smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc(C#N)c(F)cn1	307018171	533719097	/nfs/dbraw/zinc/71/90/97/533719097.db2.gz	WUEVLPGKQGDRIA-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
C=C1CCN(C(=O)CC(=O)NC)CC1	336369629	534453392	/nfs/dbraw/zinc/45/33/92/534453392.db2.gz	LFGKGYORWRNVDN-UHFFFAOYSA-N	0	0	196.250	0.301	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cn(C)cn1	307689760	534503578	/nfs/dbraw/zinc/50/35/78/534503578.db2.gz	HAFFVUMEVWUZSR-SSDOTTSWSA-N	0	0	179.223	0.724	10	30		ACEERN
CC(=O)N[C@@H]1CCCN([C@H](C)C#N)C1	334415320	534580806	/nfs/dbraw/zinc/58/08/06/534580806.db2.gz	NQANILLXLAPEFX-PSASIEDQSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)NC	335021076	534591297	/nfs/dbraw/zinc/59/12/97/534591297.db2.gz	AQHFHYMPENFTLN-YUMQZZPRSA-N	0	0	184.239	0.507	10	30		ACEERN
C=CCCC(=O)N1CCN(C)C(=O)C1	335673842	534606751	/nfs/dbraw/zinc/60/67/51/534606751.db2.gz	HYEVQQHNACEMMS-UHFFFAOYSA-N	0	0	196.250	0.253	10	30		ACEERN
C=C[C@H](C)NC(=O)N1CC(=O)N(C)C1	336569884	534637854	/nfs/dbraw/zinc/63/78/54/534637854.db2.gz	LWDIYDIHFYITLP-ZETCQYMHSA-N	0	0	197.238	0.002	10	30		ACEERN
CC(=O)N[C@H]1CCCN([C@@H](C)C#N)C1	334415326	534664055	/nfs/dbraw/zinc/66/40/55/534664055.db2.gz	NQANILLXLAPEFX-WPRPVWTQSA-N	0	0	195.266	0.499	10	30		ACEERN
N#C[C@H](NC(=O)C1CC1)C1CC1	70650622	534742308	/nfs/dbraw/zinc/74/23/08/534742308.db2.gz	CHNZWMJVZRACSP-QMMMGPOBSA-N	0	0	164.208	0.815	10	30		ACEERN
N#C[C@H](NC(=O)[C@H]1CCCO1)C1CC1	70650625	534744520	/nfs/dbraw/zinc/74/45/20/534744520.db2.gz	SMHWQOGENHCITO-DTWKUNHWSA-N	0	0	194.234	0.584	10	30		ACEERN
N#C[C@H](NC(=O)[C@H]1CCOC1)C1CC1	70650614	534744399	/nfs/dbraw/zinc/74/43/99/534744399.db2.gz	GFNNMUXBMCHESA-IUCAKERBSA-N	0	0	194.234	0.441	10	30		ACEERN
C=CCCN1C(=O)C[C@H](C)C1=O	306302487	534774349	/nfs/dbraw/zinc/77/43/49/534774349.db2.gz	BYUJFRKFDJBVPX-ZETCQYMHSA-N	0	0	167.208	0.958	10	30		ACEERN
C=CCCN1C(=O)CN(C)C1=O	306750609	534774540	/nfs/dbraw/zinc/77/45/40/534774540.db2.gz	GQLIRPORULBWOG-UHFFFAOYSA-N	0	0	168.196	0.457	10	30		ACEERN
C=CCN1CCS(=O)(=O)[C@@H](C)C1	306532703	534848733	/nfs/dbraw/zinc/84/87/33/534848733.db2.gz	MCXPRVGFHIYXQL-QMMMGPOBSA-N	0	0	189.280	0.291	10	30		ACEERN
C=CCN1CCS(=O)(=O)[C@H](C)C1	306532702	534849115	/nfs/dbraw/zinc/84/91/15/534849115.db2.gz	MCXPRVGFHIYXQL-MRVPVSSYSA-N	0	0	189.280	0.291	10	30		ACEERN
C=CCN1CCOC[C@H]1C#N	259195739	534849907	/nfs/dbraw/zinc/84/99/07/534849907.db2.gz	FIQWWPPQMQBNTO-MRVPVSSYSA-N	0	0	152.197	0.397	10	30		ACEERN
C=CCN1C[C@H](C)O[C@H](CO)C1	299957252	534854932	/nfs/dbraw/zinc/85/49/32/534854932.db2.gz	FDGQLFOMXCAUGP-IUCAKERBSA-N	0	0	171.240	0.254	10	30		ACEERN
C=CCNC(=O)C1CC(C)(O)C1	336237848	534856105	/nfs/dbraw/zinc/85/61/05/534856105.db2.gz	RWFFDTAKPQZANT-UHFFFAOYSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](O)C1(C)C	170282593	534860426	/nfs/dbraw/zinc/86/04/26/534860426.db2.gz	YAPZSUNXFCKOMV-QMMMGPOBSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1CC[C@@](C)(O)C1	307702165	534860551	/nfs/dbraw/zinc/86/05/51/534860551.db2.gz	OMUUDCOGDUSVEN-SECBINFHSA-N	0	0	184.239	0.339	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](C)[C@H]1CO	327639092	534860661	/nfs/dbraw/zinc/86/06/61/534860661.db2.gz	QVUBGSFMUZWLBE-DTWKUNHWSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CC[C@](C)(O)C1	307702166	534860729	/nfs/dbraw/zinc/86/07/29/534860729.db2.gz	OMUUDCOGDUSVEN-VIFPVBQESA-N	0	0	184.239	0.339	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H]([C@@H](C)O)C1	328120407	534860785	/nfs/dbraw/zinc/86/07/85/534860785.db2.gz	ZFSNOLZVATZHQW-RKDXNWHRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)C[C@@H](C)C1	306695270	534861078	/nfs/dbraw/zinc/86/10/78/534861078.db2.gz	VWVAYRDGGUUHQP-BDAKNGLRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)C[C@@H]1C	306654148	534861528	/nfs/dbraw/zinc/86/15/28/534861528.db2.gz	HFTKTTWJCAVBRZ-YUMQZZPRSA-N	0	0	184.239	0.337	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCC(=O)C1	335506954	534862920	/nfs/dbraw/zinc/86/29/20/534862920.db2.gz	FGYKFQQNJPUDQZ-SSDOTTSWSA-N	0	0	167.208	0.658	10	30		ACEERN
CC(C)N(C(=O)CC#N)[C@@H]1CCOC1	336504331	534932070	/nfs/dbraw/zinc/93/20/70/534932070.db2.gz	LMCKFZYJTPYEAW-SECBINFHSA-N	0	0	196.250	0.926	10	30		ACEERN
CCCCC(=O)N1CCOC[C@@H]1C#N	336396873	534933865	/nfs/dbraw/zinc/93/38/65/534933865.db2.gz	DOQIHLWGSPEBOQ-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CC(C)(C)n1ncn(CC#N)c1=O	306485901	534971592	/nfs/dbraw/zinc/97/15/92/534971592.db2.gz	NZZGMDAJFJZKTO-UHFFFAOYSA-N	0	0	180.211	0.323	10	30		ACEERN
CC(C)(C#N)N1CC[C@](C)(O)C1	307223229	534998668	/nfs/dbraw/zinc/99/86/68/534998668.db2.gz	RNPLFWMRBJXKCO-VIFPVBQESA-N	0	0	168.240	0.745	10	30		ACEERN
CC1(C)CC[C@@H](CNC(=O)CC#N)O1	335684292	535319988	/nfs/dbraw/zinc/31/99/88/535319988.db2.gz	IWGXJSGZAVBCCK-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C1(O)CCC1	306755676	535390649	/nfs/dbraw/zinc/39/06/49/535390649.db2.gz	LILATSUICUJCRY-ZETCQYMHSA-N	0	0	182.223	0.320	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C1CC(C)(O)C1	334809288	535391947	/nfs/dbraw/zinc/39/19/47/535391947.db2.gz	DKIHZLWCTIVQJJ-ZCUBBSJVSA-N	0	0	196.250	0.566	10	30		ACEERN
CCOC(=O)CC(=O)CS	71261299	535606764	/nfs/dbraw/zinc/60/67/64/535606764.db2.gz	HKMVJYJNQSCOLA-UHFFFAOYSA-N	0	0	162.210	0.439	10	30	in-vitro	ACEERN
CCN(CC#N)C(=O)C1CC(C)(O)C1	336244377	535766861	/nfs/dbraw/zinc/76/68/61/535766861.db2.gz	BYYHGSDFHPOECV-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@]1(O)CCN(CC#N)C1	306550114	535960424	/nfs/dbraw/zinc/96/04/24/535960424.db2.gz	HFWRDPHYJVACFL-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
CN(CCC#N)C(=O)[C@]1(C)CCCO1	87230059	536297872	/nfs/dbraw/zinc/29/78/72/536297872.db2.gz	GGNRITZOWJMKQS-JTQLQIEISA-N	0	0	196.250	0.928	10	30		ACEERN
CN1CCCc2c[nH]c(=O)c(C#N)c21	39205764	536394916	/nfs/dbraw/zinc/39/49/16/536394916.db2.gz	LZDQHQMPLVBEBY-UHFFFAOYSA-N	0	0	189.218	0.629	10	30		ACEERN
CN1CN(CCCC#N)CC1=O	307196269	536483814	/nfs/dbraw/zinc/48/38/14/536483814.db2.gz	TVJSNFASCPIFPW-UHFFFAOYSA-N	0	0	167.212	0.022	10	30		ACEERN
COC1(C(=O)N(C)CC#N)CCC1	308443949	536513278	/nfs/dbraw/zinc/51/32/78/536513278.db2.gz	AKXMUJWRXMKEJT-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
COC(=O)c1ccc(C=NO)[nH]1	301054767	536645079	/nfs/dbraw/zinc/64/50/79/536645079.db2.gz	JIZIJBSUNJFZOM-UHFFFAOYSA-N	0	0	168.152	0.609	10	30		ACEERN
CO[C@@H]1CCN(CC#N)C1	234821693	536679198	/nfs/dbraw/zinc/67/91/98/536679198.db2.gz	ABCCHBNLQRELHM-SSDOTTSWSA-N	0	0	140.186	0.231	10	30		ACEERN
COCC1=CCN(CC#N)CC1	335520024	536832117	/nfs/dbraw/zinc/83/21/17/536832117.db2.gz	FXOVZKQGIGHMOZ-UHFFFAOYSA-N	0	0	166.224	0.788	10	30		ACEERN
C=CCN(C)CC(F)(F)CN	17667995	537777024	/nfs/dbraw/zinc/77/70/24/537777024.db2.gz	KANONCIMXHIIDG-UHFFFAOYSA-N	0	0	164.199	0.698	10	30		ACEERN
N#CC1(C[S@@](N)=O)CCC1	675071078	537783098	/nfs/dbraw/zinc/78/30/98/537783098.db2.gz	GMSOTHUWVHGWDZ-JTQLQIEISA-N	0	0	158.226	0.303	10	30		ACEERN
N#CC1(C[S@@](N)=O)CCCC1	675071271	537783449	/nfs/dbraw/zinc/78/34/49/537783449.db2.gz	IZYGPZQJYKTNGA-NSHDSACASA-N	0	0	172.253	0.693	10	30		ACEERN
N#C[C@@H]1CC[C@@H]([S@](N)=O)C1	675071119	537783643	/nfs/dbraw/zinc/78/36/43/537783643.db2.gz	HPMBROKSPUIKDN-OXOINMOOSA-N	0	0	158.226	0.301	10	30		ACEERN
CC(C)(C#N)C[S@](N)=O	675070910	537783754	/nfs/dbraw/zinc/78/37/54/537783754.db2.gz	FMDMPGVFDFLOGS-SECBINFHSA-N	0	0	146.215	0.159	10	30		ACEERN
N#CC1(C[S@](N)=O)CCC1	675071079	537783838	/nfs/dbraw/zinc/78/38/38/537783838.db2.gz	GMSOTHUWVHGWDZ-SNVBAGLBSA-N	0	0	158.226	0.303	10	30		ACEERN
N#CC1(C[S@](N)=O)CCCC1	675071261	537783872	/nfs/dbraw/zinc/78/38/72/537783872.db2.gz	IZYGPZQJYKTNGA-LLVKDONJSA-N	0	0	172.253	0.693	10	30		ACEERN
CC(C)(C#N)C[S@@](N)=O	675070915	537784138	/nfs/dbraw/zinc/78/41/38/537784138.db2.gz	FMDMPGVFDFLOGS-VIFPVBQESA-N	0	0	146.215	0.159	10	30		ACEERN
N#CCC1(C[S@@](N)=O)CC1	675070560	537784366	/nfs/dbraw/zinc/78/43/66/537784366.db2.gz	BGYBRTISCRVMOC-JTQLQIEISA-N	0	0	158.226	0.303	10	30		ACEERN
N#C[C@@H]1CC[C@H]([S@](N)=O)C1	675071117	537784448	/nfs/dbraw/zinc/78/44/48/537784448.db2.gz	HPMBROKSPUIKDN-GOZTUDAPSA-N	0	0	158.226	0.301	10	30		ACEERN
N#C[C@@H]1CC[C@H]([S@@](N)=O)C1	675071118	537785187	/nfs/dbraw/zinc/78/51/87/537785187.db2.gz	HPMBROKSPUIKDN-KORWRZNCSA-N	0	0	158.226	0.301	10	30		ACEERN
N#C[C@@H]1CC[C@@H]([S@@](N)=O)C1	675071116	537785276	/nfs/dbraw/zinc/78/52/76/537785276.db2.gz	HPMBROKSPUIKDN-DGAHNEANSA-N	0	0	158.226	0.301	10	30		ACEERN
N#CCC1(C[S@](N)=O)CC1	675070563	537785338	/nfs/dbraw/zinc/78/53/38/537785338.db2.gz	BGYBRTISCRVMOC-SNVBAGLBSA-N	0	0	158.226	0.303	10	30		ACEERN
CC(C)(C#N)CC[S@](N)=O	675072124	537785874	/nfs/dbraw/zinc/78/58/74/537785874.db2.gz	YDRZWRJLTDCHTK-SNVBAGLBSA-N	0	0	160.242	0.549	10	30		ACEERN
C=CCN(CC=C)[C@@H](C)C(N)=O	32023514	537786375	/nfs/dbraw/zinc/78/63/75/537786375.db2.gz	AVEFLDGAWVIRDV-QMMMGPOBSA-N	0	0	168.240	0.534	10	30		ACEERN
CC(C)(C#N)CC[S@@](N)=O	675072123	537786630	/nfs/dbraw/zinc/78/66/30/537786630.db2.gz	YDRZWRJLTDCHTK-JTQLQIEISA-N	0	0	160.242	0.549	10	30		ACEERN
CC(C)(CC#N)C[S@](N)=O	675072180	537787140	/nfs/dbraw/zinc/78/71/40/537787140.db2.gz	ZULVUELSYPPIJG-SNVBAGLBSA-N	0	0	160.242	0.549	10	30		ACEERN
CC(C)(CC#N)C[S@@](N)=O	675072179	537787270	/nfs/dbraw/zinc/78/72/70/537787270.db2.gz	ZULVUELSYPPIJG-JTQLQIEISA-N	0	0	160.242	0.549	10	30		ACEERN
C#CCC1(C(=O)[O-])CC[NH+](C)CC1	675073986	537788899	/nfs/dbraw/zinc/78/88/99/537788899.db2.gz	PBXWHOUCDNMEJO-UHFFFAOYSA-N	0	0	181.235	0.806	10	30		ACEERN
C=CCN(CC=C)[C@H](C)C(N)=O	32023510	537789189	/nfs/dbraw/zinc/78/91/89/537789189.db2.gz	AVEFLDGAWVIRDV-MRVPVSSYSA-N	0	0	168.240	0.534	10	30		ACEERN
C#CCCC(=O)N[C@H]1CC[C@@H]1OC	675076921	537791847	/nfs/dbraw/zinc/79/18/47/537791847.db2.gz	UKXYZEMDOVMSAW-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
CCOC(=O)C#CC(F)F	34241233	537792528	/nfs/dbraw/zinc/79/25/28/537792528.db2.gz	PMXSBDAVCWLEAN-UHFFFAOYSA-N	0	0	148.108	0.818	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@H]1OC	675076914	537793046	/nfs/dbraw/zinc/79/30/46/537793046.db2.gz	UJPXEMGJLMMRFJ-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CC[C@H]1OC	675076923	537794120	/nfs/dbraw/zinc/79/41/20/537794120.db2.gz	UKXYZEMDOVMSAW-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CC[C@@H]1OC	675076918	537794221	/nfs/dbraw/zinc/79/42/21/537794221.db2.gz	UKXYZEMDOVMSAW-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@@H]1OC	675076915	537794238	/nfs/dbraw/zinc/79/42/38/537794238.db2.gz	UJPXEMGJLMMRFJ-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
N#CCN1C(=O)Cc2cc(N)ccc21	35322550	537794581	/nfs/dbraw/zinc/79/45/81/537794581.db2.gz	OYPGMJWNIPDMPX-UHFFFAOYSA-N	0	0	187.202	0.681	10	30		ACEERN
C#CCCC(=O)N[C@H]1CC[C@H]1OC	675076919	537794657	/nfs/dbraw/zinc/79/46/57/537794657.db2.gz	UKXYZEMDOVMSAW-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@H]1OC	675076913	537795391	/nfs/dbraw/zinc/79/53/91/537795391.db2.gz	UJPXEMGJLMMRFJ-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@@H]1OC	675076917	537795806	/nfs/dbraw/zinc/79/58/06/537795806.db2.gz	UJPXEMGJLMMRFJ-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
N#C[C@H]1CCO[C@]12CCOC2	675079910	537803284	/nfs/dbraw/zinc/80/32/84/537803284.db2.gz	JCDCARMWYDDGJG-SFYZADRCSA-N	0	0	153.181	0.706	10	30		ACEERN
N#C[C@H]1CCOC12COC2	675079609	537803340	/nfs/dbraw/zinc/80/33/40/537803340.db2.gz	FEMAEIBDLFUYHY-ZCFIWIBFSA-N	0	0	139.154	0.315	10	30		ACEERN
N#C[C@@H]1CCOC12COC2	675079602	537803416	/nfs/dbraw/zinc/80/34/16/537803416.db2.gz	FEMAEIBDLFUYHY-LURJTMIESA-N	0	0	139.154	0.315	10	30		ACEERN
C=CCCn1nncc1[C@H](O)COC	675079721	537803638	/nfs/dbraw/zinc/80/36/38/537803638.db2.gz	HERXYXWNBUHMCA-SECBINFHSA-N	0	0	197.238	0.534	10	30		ACEERN
O=C1C=CO[C@@]12CCSC2	675079706	537803762	/nfs/dbraw/zinc/80/37/62/537803762.db2.gz	WUCZATXRYZANEL-SSDOTTSWSA-N	0	0	156.206	0.975	10	30		ACEERN
C=CCCn1nncc1[C@@H](O)COC	675079722	537804046	/nfs/dbraw/zinc/80/40/46/537804046.db2.gz	HERXYXWNBUHMCA-VIFPVBQESA-N	0	0	197.238	0.534	10	30		ACEERN
COC(=O)C#Cc1cc(F)ccc1N	675079942	537804576	/nfs/dbraw/zinc/80/45/76/537804576.db2.gz	YWPGASRPHJCWLA-UHFFFAOYSA-N	0	0	193.177	0.932	10	30		ACEERN
N#C[C@@H]1CCO[C@]12CCOC2	675079911	537804900	/nfs/dbraw/zinc/80/49/00/537804900.db2.gz	JCDCARMWYDDGJG-YUMQZZPRSA-N	0	0	153.181	0.706	10	30		ACEERN
N#C[C@@H]1CCO[C@@]12CCOC2	675079909	537805731	/nfs/dbraw/zinc/80/57/31/537805731.db2.gz	JCDCARMWYDDGJG-JGVFFNPUSA-N	0	0	153.181	0.706	10	30		ACEERN
C=CCn1nncc1C(=O)COC	675079412	537805788	/nfs/dbraw/zinc/80/57/88/537805788.db2.gz	DWLQAHXIUGGQGB-UHFFFAOYSA-N	0	0	181.195	0.293	10	30		ACEERN
O=C1C=CO[C@]12CCSC2	675079707	537806100	/nfs/dbraw/zinc/80/61/00/537806100.db2.gz	WUCZATXRYZANEL-ZETCQYMHSA-N	0	0	156.206	0.975	10	30		ACEERN
N#C[C@H]1CCO[C@@]12CCOC2	675079904	537806289	/nfs/dbraw/zinc/80/62/89/537806289.db2.gz	JCDCARMWYDDGJG-HTQZYQBOSA-N	0	0	153.181	0.706	10	30		ACEERN
CCC[C@]1(C#N)CNCCO1	675080480	537807671	/nfs/dbraw/zinc/80/76/71/537807671.db2.gz	RNYXUCMGAQZDDN-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
C=CCCn1nncc1C(=O)COC	675080690	537807740	/nfs/dbraw/zinc/80/77/40/537807740.db2.gz	SSAVZEREJZDMTM-UHFFFAOYSA-N	0	0	195.222	0.683	10	30		ACEERN
CCC[C@@]1(C#N)CNCCO1	675080479	537807799	/nfs/dbraw/zinc/80/77/99/537807799.db2.gz	RNYXUCMGAQZDDN-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
C=CCn1nncc1[C@H]([NH3+])COC	675080332	537807945	/nfs/dbraw/zinc/80/79/45/537807945.db2.gz	OFIREEOCHYNDLX-SSDOTTSWSA-N	0	0	182.227	0.110	10	30		ACEERN
C=C(C)Cn1nncc1C(=O)COC	675080785	537808069	/nfs/dbraw/zinc/80/80/69/537808069.db2.gz	VKTAKBGHWVQTER-UHFFFAOYSA-N	0	0	195.222	0.683	10	30		ACEERN
C=CCn1nncc1[C@@H]([NH3+])COC	675080335	537808473	/nfs/dbraw/zinc/80/84/73/537808473.db2.gz	OFIREEOCHYNDLX-ZETCQYMHSA-N	0	0	182.227	0.110	10	30		ACEERN
C=C(C)Cn1nncc1[C@H](O)COC	675081292	537808513	/nfs/dbraw/zinc/80/85/13/537808513.db2.gz	POVDNGKZHIQSIL-SECBINFHSA-N	0	0	197.238	0.534	10	30		ACEERN
C=CCn1nncc1[C@@H](O)COC	675080415	537809152	/nfs/dbraw/zinc/80/91/52/537809152.db2.gz	PXIQDGCHGWWMKW-QMMMGPOBSA-N	0	0	183.211	0.144	10	30		ACEERN
C=C(C)Cn1nncc1[C@@H](O)COC	675081293	537809704	/nfs/dbraw/zinc/80/97/04/537809704.db2.gz	POVDNGKZHIQSIL-VIFPVBQESA-N	0	0	197.238	0.534	10	30		ACEERN
C=CCn1nncc1[C@H](O)COC	675080414	537809755	/nfs/dbraw/zinc/80/97/55/537809755.db2.gz	PXIQDGCHGWWMKW-MRVPVSSYSA-N	0	0	183.211	0.144	10	30		ACEERN
N#C[C@@]1(C(=O)[O-])CC12CC[NH2+]CC2	685945546	537813182	/nfs/dbraw/zinc/81/31/82/537813182.db2.gz	WAEKECYEXKOGMG-SECBINFHSA-N	0	0	180.207	0.354	10	30		ACEERN
N#C[C@]1(C(=O)[O-])CC12CC[NH2+]CC2	685945547	537813504	/nfs/dbraw/zinc/81/35/04/537813504.db2.gz	WAEKECYEXKOGMG-VIFPVBQESA-N	0	0	180.207	0.354	10	30		ACEERN
C=C(C)CN(CC)C(=O)CO	37409250	537814172	/nfs/dbraw/zinc/81/41/72/537814172.db2.gz	IERRIYNILMZVLM-UHFFFAOYSA-N	0	0	157.213	0.403	10	30		ACEERN
CS(C)(=O)=N/C=N/C#N	685945754	537815701	/nfs/dbraw/zinc/81/57/01/537815701.db2.gz	OUEOWNQGPGFBCD-GQCTYLIASA-N	0	0	145.187	0.223	10	30		ACEERN
COCCC(=O)N1CCC[C@@H]1C=O	685947864	537823998	/nfs/dbraw/zinc/82/39/98/537823998.db2.gz	RIXDOSKMIYTRLC-MRVPVSSYSA-N	0	0	185.223	0.213	10	30		ACEERN
COCCC(=O)N1CCC[C@H]1C=O	685947867	537824061	/nfs/dbraw/zinc/82/40/61/537824061.db2.gz	RIXDOSKMIYTRLC-QMMMGPOBSA-N	0	0	185.223	0.213	10	30		ACEERN
C#C[C@@H](C)n1cncn1	39038049	537828350	/nfs/dbraw/zinc/82/83/50/537828350.db2.gz	WQNHODQCOZUZPG-ZCFIWIBFSA-N	0	0	121.143	0.472	10	30		ACEERN
C[N@H+](C1CC1)C1CC(C#CC(=O)[O-])C1	685950734	537828363	/nfs/dbraw/zinc/82/83/63/537828363.db2.gz	XKNVBLFTYXRRPA-UHFFFAOYSA-N	0	0	193.246	0.947	10	30		ACEERN
C[NH+](C)C1CC(C#CC(=O)[O-])C1	685950472	537828477	/nfs/dbraw/zinc/82/84/77/537828477.db2.gz	QVYWNOPEENECIA-UHFFFAOYSA-N	0	0	167.208	0.415	10	30		ACEERN
COC(=O)C#CC(F)F	38281992	537829012	/nfs/dbraw/zinc/82/90/12/537829012.db2.gz	MXDKOAUTPKNDQZ-UHFFFAOYSA-N	0	0	134.081	0.428	10	30		ACEERN
CC[N@H+](C)C1CC(C#CC(=O)[O-])C1	685949816	537829232	/nfs/dbraw/zinc/82/92/32/537829232.db2.gz	CXNPJMDJPRXVAH-UHFFFAOYSA-N	0	0	181.235	0.805	10	30		ACEERN
O=C([O-])C#CC1CC([NH+]2CCC2)C1	685950387	537829346	/nfs/dbraw/zinc/82/93/46/537829346.db2.gz	ODAYLBGCICIGDV-UHFFFAOYSA-N	0	0	179.219	0.559	10	30		ACEERN
O=C([O-])C#CC1CC([NH+]2CCCC2)C1	685950459	537829874	/nfs/dbraw/zinc/82/98/74/537829874.db2.gz	QRWNQKBOWJIMEL-UHFFFAOYSA-N	0	0	193.246	0.949	10	30		ACEERN
C#C[C@H](C)n1cncn1	39038048	537830448	/nfs/dbraw/zinc/83/04/48/537830448.db2.gz	WQNHODQCOZUZPG-LURJTMIESA-N	0	0	121.143	0.472	10	30		ACEERN
C=CCOCn1cc(N)nn1	685951087	537830890	/nfs/dbraw/zinc/83/08/90/537830890.db2.gz	IURIARYHPYTULF-UHFFFAOYSA-N	0	0	154.173	0.020	10	30		ACEERN
C=CCOCn1ccc(N)n1	685951153	537831092	/nfs/dbraw/zinc/83/10/92/537831092.db2.gz	NCLXPQNFFMAHPS-UHFFFAOYSA-N	0	0	153.185	0.625	10	30		ACEERN
Nc1cnn(CC[C@H]2CO2)c1	685951070	537831169	/nfs/dbraw/zinc/83/11/69/537831169.db2.gz	GYDWENIVRUKGLJ-ZETCQYMHSA-N	0	0	153.185	0.254	10	30		ACEERN
Nc1ccn(CC[C@@H]2CO2)n1	685951257	537831302	/nfs/dbraw/zinc/83/13/02/537831302.db2.gz	RYGKHUGWHITCAM-ZCFIWIBFSA-N	0	0	153.185	0.254	10	30		ACEERN
C=CCOCn1cnc(N)n1	685951249	537831880	/nfs/dbraw/zinc/83/18/80/537831880.db2.gz	REISIFVKTBGLDL-UHFFFAOYSA-N	0	0	154.173	0.020	10	30		ACEERN
Nc1cnn(CC[C@@H]2CO2)c1	685951067	537832655	/nfs/dbraw/zinc/83/26/55/537832655.db2.gz	GYDWENIVRUKGLJ-SSDOTTSWSA-N	0	0	153.185	0.254	10	30		ACEERN
Nc1ccn(CC[C@H]2CO2)n1	685951256	537833078	/nfs/dbraw/zinc/83/30/78/537833078.db2.gz	RYGKHUGWHITCAM-LURJTMIESA-N	0	0	153.185	0.254	10	30		ACEERN
CCOC(=O)C#C[C@H](C)n1cncn1	685952960	537834348	/nfs/dbraw/zinc/83/43/48/537834348.db2.gz	HUGBAFWNBJPJJZ-QMMMGPOBSA-N	0	0	193.206	0.406	10	30		ACEERN
CCOC(=O)C#Cc1cc(CC)[nH]n1	685952758	537834362	/nfs/dbraw/zinc/83/43/62/537834362.db2.gz	CYCHZLFNGDUOIN-UHFFFAOYSA-N	0	0	192.218	0.887	10	30		ACEERN
C=C(Cl)Cn1ncc(N)n1	685952220	537834481	/nfs/dbraw/zinc/83/44/81/537834481.db2.gz	AYBSPVZZQSRHGH-UHFFFAOYSA-N	0	0	158.592	0.613	10	30		ACEERN
CCOC(=O)C#Cc1cnn(CC)n1	685952911	537834489	/nfs/dbraw/zinc/83/44/89/537834489.db2.gz	GNTVNEXJYKIENI-UHFFFAOYSA-N	0	0	193.206	0.213	10	30		ACEERN
COC(=O)C#Cc1cnc(C)cn1	685952577	537834513	/nfs/dbraw/zinc/83/45/13/537834513.db2.gz	BAHXSMCBZTYERR-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
CCOC(=O)C#Cc1cnc(C)cn1	685952570	537834578	/nfs/dbraw/zinc/83/45/78/537834578.db2.gz	AXWYQXPAEKLODH-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
CCOC(=O)C#Cc1cccnn1	685952592	537834583	/nfs/dbraw/zinc/83/45/83/537834583.db2.gz	BBKUNGHONSWTGY-UHFFFAOYSA-N	0	0	176.175	0.391	10	30		ACEERN
C=CCn1ncc(N)n1	685952282	537834836	/nfs/dbraw/zinc/83/48/36/537834836.db2.gz	CVTWJWBQGMSJCN-UHFFFAOYSA-N	0	0	124.147	0.046	10	30		ACEERN
C=CCCn1ncc(N)n1	685952279	537834870	/nfs/dbraw/zinc/83/48/70/537834870.db2.gz	CULDRUNNWFUGTL-UHFFFAOYSA-N	0	0	138.174	0.436	10	30		ACEERN
CCOC(=O)C#Cc1ncc[nH]1	685952493	537834904	/nfs/dbraw/zinc/83/49/04/537834904.db2.gz	AASKIPROEZKSDC-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
CCOC(=O)C#CC1CCOCC1	685953114	537835013	/nfs/dbraw/zinc/83/50/13/537835013.db2.gz	JQHIGVDFZBNLGJ-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
CCOC(=O)C#C[C@H](C)COC	685953019	537835112	/nfs/dbraw/zinc/83/51/12/537835112.db2.gz	IRPLUMIMFYCJHY-QMMMGPOBSA-N	0	0	170.208	0.835	10	30		ACEERN
CCOC(=O)C#C[C@@H](COC)OC	685953001	537835180	/nfs/dbraw/zinc/83/51/80/537835180.db2.gz	IEEQQSNNUJPXTH-QMMMGPOBSA-N	0	0	186.207	0.214	10	30		ACEERN
CCOC(=O)C#C[C@@H](C)n1cncn1	685952953	537835540	/nfs/dbraw/zinc/83/55/40/537835540.db2.gz	HUGBAFWNBJPJJZ-MRVPVSSYSA-N	0	0	193.206	0.406	10	30		ACEERN
CCOC(=O)C#Cc1c[nH]c(C)n1	685952906	537835665	/nfs/dbraw/zinc/83/56/65/537835665.db2.gz	GFPYKAISFCMXFI-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
C=CC[C@H](C)n1cc(N)nn1	685952239	537835816	/nfs/dbraw/zinc/83/58/16/537835816.db2.gz	BMZIOFAQPXDIQY-LURJTMIESA-N	0	0	152.201	0.997	10	30		ACEERN
CCOC(=O)C#C[C@H](COC)OC	685952995	537836017	/nfs/dbraw/zinc/83/60/17/537836017.db2.gz	IEEQQSNNUJPXTH-MRVPVSSYSA-N	0	0	186.207	0.214	10	30		ACEERN
CCOC(=O)C#C[C@@H](C)COC	685953014	537836067	/nfs/dbraw/zinc/83/60/67/537836067.db2.gz	IRPLUMIMFYCJHY-MRVPVSSYSA-N	0	0	170.208	0.835	10	30		ACEERN
C=C(C)Cn1ncc(N)n1	685952632	537836137	/nfs/dbraw/zinc/83/61/37/537836137.db2.gz	OOQXESATVVKAJK-UHFFFAOYSA-N	0	0	138.174	0.436	10	30		ACEERN
CCOC(=O)C#Cc1ccon1	685953002	537836211	/nfs/dbraw/zinc/83/62/11/537836211.db2.gz	IHCRKRWIQWRIQW-UHFFFAOYSA-N	0	0	165.148	0.589	10	30		ACEERN
C=CC[C@@H](C)n1cc(N)nn1	685952240	537836623	/nfs/dbraw/zinc/83/66/23/537836623.db2.gz	BMZIOFAQPXDIQY-ZCFIWIBFSA-N	0	0	152.201	0.997	10	30		ACEERN
CCOC(=O)C#Cc1n[nH]nc1C	685953491	537842194	/nfs/dbraw/zinc/84/21/94/537842194.db2.gz	NDKXMEGXXRJYHY-UHFFFAOYSA-N	0	0	179.179	0.028	10	30		ACEERN
CCOC(=O)C#Cc1ocnc1C	685952508	537837082	/nfs/dbraw/zinc/83/70/82/537837082.db2.gz	AGYVUDXWVSCQKY-UHFFFAOYSA-N	0	0	179.175	0.898	10	30		ACEERN
CN(C)CC#CC(=O)OC(C)(C)C	685953009	537837867	/nfs/dbraw/zinc/83/78/67/537837867.db2.gz	IPBFXMVDANHTEF-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
CCOC(=O)C#Cc1ccn(CC)n1	685953008	537837216	/nfs/dbraw/zinc/83/72/16/537837216.db2.gz	IOHNURCEMYHXFI-UHFFFAOYSA-N	0	0	192.218	0.818	10	30		ACEERN
CC(C)(C)OC(=O)C#Cc1c[nH]nn1	685952494	537837228	/nfs/dbraw/zinc/83/72/28/537837228.db2.gz	AASZVMKXIFZUOB-UHFFFAOYSA-N	0	0	193.206	0.498	10	30		ACEERN
C=CCOCn1ncc(N)n1	685952613	537837280	/nfs/dbraw/zinc/83/72/80/537837280.db2.gz	OFQBUNIZKPKOBW-UHFFFAOYSA-N	0	0	154.173	0.020	10	30		ACEERN
C=CCCCn1ncc(N)n1	685952350	537837502	/nfs/dbraw/zinc/83/75/02/537837502.db2.gz	HCEIMZRCIRXWRU-UHFFFAOYSA-N	0	0	152.201	0.827	10	30		ACEERN
CCOC(=O)C#Cc1ccnnc1	685952626	537838276	/nfs/dbraw/zinc/83/82/76/537838276.db2.gz	BNBNVMWGXCYQHV-UHFFFAOYSA-N	0	0	176.175	0.391	10	30		ACEERN
CCOC(=O)C#Cc1cc(C)on1	685952501	537838332	/nfs/dbraw/zinc/83/83/32/537838332.db2.gz	ADCBRAIWARYNBE-UHFFFAOYSA-N	0	0	179.175	0.898	10	30		ACEERN
CCOC(=O)C#Cc1cnns1	685953604	537838880	/nfs/dbraw/zinc/83/88/80/537838880.db2.gz	NHGYHMKQMCRYNN-UHFFFAOYSA-N	0	0	182.204	0.453	10	30		ACEERN
CC[NH2+]C[C@H](C)C#CC(=O)[O-]	685953784	537839014	/nfs/dbraw/zinc/83/90/14/537839014.db2.gz	AMEMHYXRBURIAP-SSDOTTSWSA-N	0	0	155.197	0.320	10	30		ACEERN
CCOC(=O)C#Cc1cc(OC)no1	685953319	537839261	/nfs/dbraw/zinc/83/92/61/537839261.db2.gz	LEFFEBOLTNTFNS-UHFFFAOYSA-N	0	0	195.174	0.598	10	30		ACEERN
CCOC(=O)C#C[C@H]1C[C@@]12CCOC2	685953708	537839274	/nfs/dbraw/zinc/83/92/74/537839274.db2.gz	OZNWNNBXWMVPRK-GXSJLCMTSA-N	0	0	194.230	0.980	10	30		ACEERN
CCOC(=O)C#C[C@H]1C[C@]12CCOC2	685953711	537839402	/nfs/dbraw/zinc/83/94/02/537839402.db2.gz	OZNWNNBXWMVPRK-ONGXEEELSA-N	0	0	194.230	0.980	10	30		ACEERN
CC(C)(C)OC(=O)C#Cc1nc[nH]n1	685953397	537839865	/nfs/dbraw/zinc/83/98/65/537839865.db2.gz	MFZJJVSZDDSOOW-UHFFFAOYSA-N	0	0	193.206	0.498	10	30		ACEERN
CCc1cc(C#CC(=O)OC)no1	685953795	537839991	/nfs/dbraw/zinc/83/99/91/537839991.db2.gz	ASWAAJJRGLEFPQ-UHFFFAOYSA-N	0	0	179.175	0.762	10	30		ACEERN
CCC[C@H]([NH3+])C#CC(=O)[O-]	685953789	537840031	/nfs/dbraw/zinc/84/00/31/537840031.db2.gz	ARELMMSWJIBEPW-LURJTMIESA-N	0	0	141.170	0.202	10	30		ACEERN
[NH3+][C@@H](C#CC(=O)[O-])C1CCC1	685953894	537840067	/nfs/dbraw/zinc/84/00/67/537840067.db2.gz	CCKNPXDEKGABFU-ZETCQYMHSA-N	0	0	153.181	0.202	10	30		ACEERN
CCOC(=O)C#C[C@@H]1C[C@]12CCOC2	685953709	537840165	/nfs/dbraw/zinc/84/01/65/537840165.db2.gz	OZNWNNBXWMVPRK-KOLCDFICSA-N	0	0	194.230	0.980	10	30		ACEERN
CCC[C@@H]([NH3+])C#CC(=O)[O-]	685953790	537840188	/nfs/dbraw/zinc/84/01/88/537840188.db2.gz	ARELMMSWJIBEPW-ZCFIWIBFSA-N	0	0	141.170	0.202	10	30		ACEERN
C#C[C@H](COC)OC	685953775	537840911	/nfs/dbraw/zinc/84/09/11/537840911.db2.gz	AAYZZMZTULZIKC-ZCFIWIBFSA-N	0	0	114.144	0.281	10	30		ACEERN
CCOC(=O)C#Cc1cc(C)n(C)n1	685953307	537841026	/nfs/dbraw/zinc/84/10/26/537841026.db2.gz	KZPNQOLLVKJYFJ-UHFFFAOYSA-N	0	0	192.218	0.643	10	30		ACEERN
COC(=O)C#Cc1c[nH]cc1C	685953824	537841485	/nfs/dbraw/zinc/84/14/85/537841485.db2.gz	BLNXMGDZRMTTOF-UHFFFAOYSA-N	0	0	163.176	0.848	10	30		ACEERN
CCOC(=O)C#C[C@@H]1C[C@@]12CCOC2	685953710	537841803	/nfs/dbraw/zinc/84/18/03/537841803.db2.gz	OZNWNNBXWMVPRK-MWLCHTKSSA-N	0	0	194.230	0.980	10	30		ACEERN
[NH3+][C@H](C#CC(=O)[O-])C1CCC1	685953892	537841736	/nfs/dbraw/zinc/84/17/36/537841736.db2.gz	CCKNPXDEKGABFU-SSDOTTSWSA-N	0	0	153.181	0.202	10	30		ACEERN
CC[NH2+]C[C@@H](C)C#CC(=O)[O-]	685953785	537841937	/nfs/dbraw/zinc/84/19/37/537841937.db2.gz	AMEMHYXRBURIAP-ZETCQYMHSA-N	0	0	155.197	0.320	10	30		ACEERN
CCOC(=O)C#Cc1cnnc(C)c1	685953714	537841977	/nfs/dbraw/zinc/84/19/77/537841977.db2.gz	PBLJNISILCZIIB-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
CCOC(=O)C#Cc1c[nH]nc1C	685953836	537842008	/nfs/dbraw/zinc/84/20/08/537842008.db2.gz	PWEDYOHZGXOUGX-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
C#C[C@@H](COC)OC	685953774	537842061	/nfs/dbraw/zinc/84/20/61/537842061.db2.gz	AAYZZMZTULZIKC-LURJTMIESA-N	0	0	114.144	0.281	10	30		ACEERN
COC(=O)C#C[C@@H](F)OC	685953787	537842183	/nfs/dbraw/zinc/84/21/83/537842183.db2.gz	ANQBYWSUGICUOM-YFKPBYRVSA-N	0	0	146.117	0.105	10	30		ACEERN
COC(=O)C#Cc1cc(C)no1	685953831	537842286	/nfs/dbraw/zinc/84/22/86/537842286.db2.gz	BPAXKTNCUCRAQH-UHFFFAOYSA-N	0	0	165.148	0.508	10	30		ACEERN
COC(=O)C#C[C@H](F)OC	685953786	537842357	/nfs/dbraw/zinc/84/23/57/537842357.db2.gz	ANQBYWSUGICUOM-RXMQYKEDSA-N	0	0	146.117	0.105	10	30		ACEERN
COCC#CC(=O)OC(C)(C)C	685954160	537843088	/nfs/dbraw/zinc/84/30/88/537843088.db2.gz	SVCCSXKPLXCRDL-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
COC(=O)C#Cc1cc(C)on1	685954242	537843111	/nfs/dbraw/zinc/84/31/11/537843111.db2.gz	JPPBJVXASMAENG-UHFFFAOYSA-N	0	0	165.148	0.508	10	30		ACEERN
COC(=O)C#C[C@H](C)n1cncn1	685954254	537843140	/nfs/dbraw/zinc/84/31/40/537843140.db2.gz	KQBXTKVWYLFHRZ-ZETCQYMHSA-N	0	0	179.179	0.016	10	30		ACEERN
CC[NH2+][C@H](C)CC#CC(=O)[O-]	685954002	537843156	/nfs/dbraw/zinc/84/31/56/537843156.db2.gz	CZEBKYCBXHXJHV-SSDOTTSWSA-N	0	0	155.197	0.463	10	30		ACEERN
CCOC(=O)C#Cc1nc[nH]c1CC	685954378	537843234	/nfs/dbraw/zinc/84/32/34/537843234.db2.gz	VZDQHMUVJYEQKB-UHFFFAOYSA-N	0	0	192.218	0.887	10	30		ACEERN
CCOC(=O)C#C[C@@H]1CCN1CC	685954339	537843280	/nfs/dbraw/zinc/84/32/80/537843280.db2.gz	VLLLYXKYGMJWGY-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C#Cc1n[nH]nc1C	685954036	537843400	/nfs/dbraw/zinc/84/34/00/537843400.db2.gz	DEBJWAOBTFUOHQ-UHFFFAOYSA-N	0	0	107.116	0.094	10	30		ACEERN
CCOC(=O)C#Cc1ccncn1	685954161	537843355	/nfs/dbraw/zinc/84/33/55/537843355.db2.gz	SXFMXPLRBDNTRB-UHFFFAOYSA-N	0	0	176.175	0.391	10	30		ACEERN
CCOC(=O)C#Cc1cc(C)no1	685954283	537843368	/nfs/dbraw/zinc/84/33/68/537843368.db2.gz	UPTILLHNHABNDO-UHFFFAOYSA-N	0	0	179.175	0.898	10	30		ACEERN
CCOC(=O)C#Cc1cocn1	685954426	537843552	/nfs/dbraw/zinc/84/35/52/537843552.db2.gz	XCUPGXMFSQFDHG-UHFFFAOYSA-N	0	0	165.148	0.589	10	30		ACEERN
CCOC(=O)C#CC(C)(C)OC	685954168	537843564	/nfs/dbraw/zinc/84/35/64/537843564.db2.gz	SZROGOBLMIWOCP-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
COC(=O)C#C[C@@H]1C[C@]12CCOC2	685954376	537843596	/nfs/dbraw/zinc/84/35/96/537843596.db2.gz	MMTCOKNRNGPDQQ-SCZZXKLOSA-N	0	0	180.203	0.589	10	30		ACEERN
CCc1[nH]cnc1C#CC(=O)OC	685954245	537843605	/nfs/dbraw/zinc/84/36/05/537843605.db2.gz	KBFVLWVEQYUWOY-UHFFFAOYSA-N	0	0	178.191	0.497	10	30		ACEERN
COC(=O)C#Cc1cc(F)c[nH]1	685954296	537843616	/nfs/dbraw/zinc/84/36/16/537843616.db2.gz	MAUPYVILJXOURL-UHFFFAOYSA-N	0	0	167.139	0.678	10	30		ACEERN
CC[NH2+][C@H](C#CC(=O)[O-])C(C)C	685954185	537843631	/nfs/dbraw/zinc/84/36/31/537843631.db2.gz	FJFMRNKLXVCZAK-MRVPVSSYSA-N	0	0	169.224	0.709	10	30		ACEERN
C#Cc1ocnc1C	685954212	537843650	/nfs/dbraw/zinc/84/36/50/537843650.db2.gz	HJVBIKPCMOUVCK-UHFFFAOYSA-N	0	0	107.112	0.964	10	30		ACEERN
C[C@H]1CC[NH2+][C@H]1C#CC(=O)[O-]	685953984	537843656	/nfs/dbraw/zinc/84/36/56/537843656.db2.gz	CWLSQSLAQVMPSZ-BQBZGAKWSA-N	0	0	153.181	0.072	10	30		ACEERN
COC(=O)C#Cc1cccn1C	685954239	537843731	/nfs/dbraw/zinc/84/37/31/537843731.db2.gz	JDWGIRNAQXECKE-UHFFFAOYSA-N	0	0	163.176	0.550	10	30		ACEERN
CC[C@@H](C)[C@H]([NH3+])C#CC(=O)[O-]	685954031	537843756	/nfs/dbraw/zinc/84/37/56/537843756.db2.gz	DAHJPULECZNSDE-RNFRBKRXSA-N	0	0	155.197	0.448	10	30		ACEERN
O=C([O-])C#CC12CCC(CC1)[NH2+]2	685953963	537843786	/nfs/dbraw/zinc/84/37/86/537843786.db2.gz	CLXVDKQJVXNVPN-UHFFFAOYSA-N	0	0	165.192	0.359	10	30		ACEERN
C[C@H]1CC[NH2+][C@@H]1C#CC(=O)[O-]	685953985	537843821	/nfs/dbraw/zinc/84/38/21/537843821.db2.gz	CWLSQSLAQVMPSZ-NKWVEPMBSA-N	0	0	153.181	0.072	10	30		ACEERN
C[C@@H]1[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954005	537843904	/nfs/dbraw/zinc/84/39/04/537843904.db2.gz	DAGGKUVIYGLSCB-BQBZGAKWSA-N	0	0	153.181	0.072	10	30		ACEERN
CCOC(=O)C#C[C@H]1CCN1CC	685954344	537844094	/nfs/dbraw/zinc/84/40/94/537844094.db2.gz	VLLLYXKYGMJWGY-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
O=C([O-])C#C[C@H]1CCCCC[NH2+]1	685954229	537844191	/nfs/dbraw/zinc/84/41/91/537844191.db2.gz	ISAVLAHXLKLNOM-MRVPVSSYSA-N	0	0	167.208	0.607	10	30		ACEERN
C#Cc1cnoc1	685954225	537844302	/nfs/dbraw/zinc/84/43/02/537844302.db2.gz	ILSFIKZROPXWIC-UHFFFAOYSA-N	0	0	93.085	0.656	10	30		ACEERN
CCO[C@@H](C#CC(=O)OC)CC	685954442	537844316	/nfs/dbraw/zinc/84/43/16/537844316.db2.gz	NJKYBPOEXXMNPB-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
CC[C@@H](C)[C@@H]([NH3+])C#CC(=O)[O-]	685954034	537844340	/nfs/dbraw/zinc/84/43/40/537844340.db2.gz	DAHJPULECZNSDE-RQJHMYQMSA-N	0	0	155.197	0.448	10	30		ACEERN
COC(=O)C#C[C@H]1C[C@]12CCOC2	685954381	537844421	/nfs/dbraw/zinc/84/44/21/537844421.db2.gz	MMTCOKNRNGPDQQ-WPRPVWTQSA-N	0	0	180.203	0.589	10	30		ACEERN
C#C[C@@H]1CCCS1(=O)=O	685953959	537844430	/nfs/dbraw/zinc/84/44/30/537844430.db2.gz	CGLPQBDMISOIHB-ZCFIWIBFSA-N	0	0	144.195	0.197	10	30		ACEERN
[NH3+][C@@H](CC#CC(=O)[O-])C1CC1	685953945	537844441	/nfs/dbraw/zinc/84/44/41/537844441.db2.gz	CEUXKHXZWBJJEV-ZETCQYMHSA-N	0	0	153.181	0.202	10	30		ACEERN
C[C@H]1[NH2+]CC[C@H]1C#CC(=O)[O-]	685954011	537844468	/nfs/dbraw/zinc/84/44/68/537844468.db2.gz	DAGGKUVIYGLSCB-RNFRBKRXSA-N	0	0	153.181	0.072	10	30		ACEERN
CC(C)([NH3+])CC#CC(=O)[O-]	685954258	537844476	/nfs/dbraw/zinc/84/44/76/537844476.db2.gz	KZEQWNZNUXCPTJ-UHFFFAOYSA-N	0	0	141.170	0.202	10	30		ACEERN
[NH3+][C@@H](C#CC(=O)[O-])CC(F)F	685954243	537844543	/nfs/dbraw/zinc/84/45/43/537844543.db2.gz	KAXOEPOZORPJES-BYPYZUCNSA-N	0	0	163.123	0.057	10	30		ACEERN
CCOC(=O)C#Cc1coc(C)n1	685954033	537844654	/nfs/dbraw/zinc/84/46/54/537844654.db2.gz	RLKVWGQECGBLMV-UHFFFAOYSA-N	0	0	179.175	0.898	10	30		ACEERN
CC[C@H](C)[C@H]([NH3+])C#CC(=O)[O-]	685954024	537844750	/nfs/dbraw/zinc/84/47/50/537844750.db2.gz	DAHJPULECZNSDE-NKWVEPMBSA-N	0	0	155.197	0.448	10	30		ACEERN
O=C([O-])C#C[C@@H]1CCCCC[NH2+]1	685954230	537844846	/nfs/dbraw/zinc/84/48/46/537844846.db2.gz	ISAVLAHXLKLNOM-QMMMGPOBSA-N	0	0	167.208	0.607	10	30		ACEERN
COC(=O)C#C[C@H]1C[C@@]12CCOC2	685954379	537844938	/nfs/dbraw/zinc/84/49/38/537844938.db2.gz	MMTCOKNRNGPDQQ-WCBMZHEXSA-N	0	0	180.203	0.589	10	30		ACEERN
[NH3+][C@H](CC#CC(=O)[O-])C1CC1	685953944	537844997	/nfs/dbraw/zinc/84/49/97/537844997.db2.gz	CEUXKHXZWBJJEV-SSDOTTSWSA-N	0	0	153.181	0.202	10	30		ACEERN
C[C@@H]1CC[NH2+][C@H]1C#CC(=O)[O-]	685953989	537845015	/nfs/dbraw/zinc/84/50/15/537845015.db2.gz	CWLSQSLAQVMPSZ-RQJHMYQMSA-N	0	0	153.181	0.072	10	30		ACEERN
C[C@@H]1[NH2+]CC[C@H]1C#CC(=O)[O-]	685954008	537845021	/nfs/dbraw/zinc/84/50/21/537845021.db2.gz	DAGGKUVIYGLSCB-NKWVEPMBSA-N	0	0	153.181	0.072	10	30		ACEERN
C#C[C@H]1CCCS1(=O)=O	685953949	537845081	/nfs/dbraw/zinc/84/50/81/537845081.db2.gz	CGLPQBDMISOIHB-LURJTMIESA-N	0	0	144.195	0.197	10	30		ACEERN
CCOC(=O)C#C[C@@H]1CSCN1	685954345	537845133	/nfs/dbraw/zinc/84/51/33/537845133.db2.gz	VNEBJMKCWCQKHV-SSDOTTSWSA-N	0	0	185.248	0.215	10	30		ACEERN
C[C@H]1[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954013	537845293	/nfs/dbraw/zinc/84/52/93/537845293.db2.gz	DAGGKUVIYGLSCB-RQJHMYQMSA-N	0	0	153.181	0.072	10	30		ACEERN
CCOC(=O)C#Cc1cnoc1	685954265	537845331	/nfs/dbraw/zinc/84/53/31/537845331.db2.gz	TYTCTASEENGISZ-UHFFFAOYSA-N	0	0	165.148	0.589	10	30		ACEERN
CCOC(=O)C#C[C@@H](F)OC	685954354	537845346	/nfs/dbraw/zinc/84/53/46/537845346.db2.gz	VQHUUHQQSDXOSA-LURJTMIESA-N	0	0	160.144	0.495	10	30		ACEERN
COC(=O)C#C[C@@H](C)n1cccn1	685954272	537845353	/nfs/dbraw/zinc/84/53/53/537845353.db2.gz	LKSGSJGVSRLJLA-MRVPVSSYSA-N	0	0	178.191	0.621	10	30		ACEERN
COC(=O)C#C[C@@H]1C[C@@]12CCOC2	685954364	537845378	/nfs/dbraw/zinc/84/53/78/537845378.db2.gz	MMTCOKNRNGPDQQ-PSASIEDQSA-N	0	0	180.203	0.589	10	30		ACEERN
[NH3+][C@H](C#CC(=O)[O-])CC(F)F	685954244	537845528	/nfs/dbraw/zinc/84/55/28/537845528.db2.gz	KAXOEPOZORPJES-SCSAIBSYSA-N	0	0	163.123	0.057	10	30		ACEERN
COC(=O)C#CC(C)(C)OC	685954184	537845622	/nfs/dbraw/zinc/84/56/22/537845622.db2.gz	FJEJEYICWMSYGR-UHFFFAOYSA-N	0	0	156.181	0.588	10	30		ACEERN
COC(=O)C#Cc1ccon1	685954188	537845661	/nfs/dbraw/zinc/84/56/61/537845661.db2.gz	FUXJMJVBIQLXPS-UHFFFAOYSA-N	0	0	151.121	0.199	10	30		ACEERN
CC[NH2+][C@@H](C#CC(=O)[O-])C(C)C	685954186	537845800	/nfs/dbraw/zinc/84/58/00/537845800.db2.gz	FJFMRNKLXVCZAK-QMMMGPOBSA-N	0	0	169.224	0.709	10	30		ACEERN
CCOC(=O)C#C[C@H]1CSCN1	685954352	537845850	/nfs/dbraw/zinc/84/58/50/537845850.db2.gz	VNEBJMKCWCQKHV-ZETCQYMHSA-N	0	0	185.248	0.215	10	30		ACEERN
C#Cc1nc[nH]c1CC	685954656	537848353	/nfs/dbraw/zinc/84/83/53/537848353.db2.gz	RSIVDGLCDCCQDE-UHFFFAOYSA-N	0	0	120.155	0.953	10	30		ACEERN
COC(=O)C#C[C@H](C)n1cccn1	685954275	537845930	/nfs/dbraw/zinc/84/59/30/537845930.db2.gz	LKSGSJGVSRLJLA-QMMMGPOBSA-N	0	0	178.191	0.621	10	30		ACEERN
CCOC(=O)C#C[C@H](F)OC	685954361	537846233	/nfs/dbraw/zinc/84/62/33/537846233.db2.gz	VQHUUHQQSDXOSA-ZCFIWIBFSA-N	0	0	160.144	0.495	10	30		ACEERN
C#Cc1cnnc(C)c1	685954177	537846258	/nfs/dbraw/zinc/84/62/58/537846258.db2.gz	FBSGEGMFYUUEFT-UHFFFAOYSA-N	0	0	118.139	0.766	10	30		ACEERN
CCOC(=O)C#Cc1cnco1	685954305	537846282	/nfs/dbraw/zinc/84/62/82/537846282.db2.gz	UZBULNUVXPPZQU-UHFFFAOYSA-N	0	0	165.148	0.589	10	30		ACEERN
COC(=O)C#C[C@@H](C)n1cncn1	685954251	537846303	/nfs/dbraw/zinc/84/63/03/537846303.db2.gz	KQBXTKVWYLFHRZ-SSDOTTSWSA-N	0	0	179.179	0.016	10	30		ACEERN
C#Cc1cc(OC)no1	685954190	537846358	/nfs/dbraw/zinc/84/63/58/537846358.db2.gz	GBYCHMXLLDZGTO-UHFFFAOYSA-N	0	0	123.111	0.665	10	30		ACEERN
CCc1cc(C#CC(=O)OC)n[nH]1	685954234	537846379	/nfs/dbraw/zinc/84/63/79/537846379.db2.gz	IVKKAVJFMRKWCV-UHFFFAOYSA-N	0	0	178.191	0.497	10	30		ACEERN
C[C@@H]1CC[NH2+][C@@H]1C#CC(=O)[O-]	685953987	537846424	/nfs/dbraw/zinc/84/64/24/537846424.db2.gz	CWLSQSLAQVMPSZ-RNFRBKRXSA-N	0	0	153.181	0.072	10	30		ACEERN
CC[C@H](C)[C@@H]([NH3+])C#CC(=O)[O-]	685954015	537846450	/nfs/dbraw/zinc/84/64/50/537846450.db2.gz	DAHJPULECZNSDE-BQBZGAKWSA-N	0	0	155.197	0.448	10	30		ACEERN
CC[NH2+][C@@H](C)CC#CC(=O)[O-]	685954004	537846596	/nfs/dbraw/zinc/84/65/96/537846596.db2.gz	CZEBKYCBXHXJHV-ZETCQYMHSA-N	0	0	155.197	0.463	10	30		ACEERN
COC(=O)C#Cc1coc(C)n1	685954689	537846952	/nfs/dbraw/zinc/84/69/52/537846952.db2.gz	SHNWGWFBDXSDHS-UHFFFAOYSA-N	0	0	165.148	0.508	10	30		ACEERN
COC(=O)C#Cc1c[nH]c(C)n1	685954506	537846962	/nfs/dbraw/zinc/84/69/62/537846962.db2.gz	OBCMHFSDUVODSM-UHFFFAOYSA-N	0	0	164.164	0.243	10	30		ACEERN
COC(=O)C#Cc1cocn1	685954767	537847518	/nfs/dbraw/zinc/84/75/18/537847518.db2.gz	WAMKXXFOBLORRQ-UHFFFAOYSA-N	0	0	151.121	0.199	10	30		ACEERN
CC[C@@H]1[NH2+]CC[C@H]1C#CC(=O)[O-]	685954573	537847624	/nfs/dbraw/zinc/84/76/24/537847624.db2.gz	POPRTWXSFAXXCB-SFYZADRCSA-N	0	0	167.208	0.463	10	30		ACEERN
COC(=O)C#C[C@H]1CC12CC2	685954746	537847655	/nfs/dbraw/zinc/84/76/55/537847655.db2.gz	TXXLUTJGDAKIKY-ZETCQYMHSA-N	0	0	150.177	0.963	10	30		ACEERN
CCO[C@H](C#CC(=O)OC)CC	685954445	537847982	/nfs/dbraw/zinc/84/79/82/537847982.db2.gz	NJKYBPOEXXMNPB-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
COC(=O)C#CC(C)[C@H]1CCCO1	685954781	537847931	/nfs/dbraw/zinc/84/79/31/537847931.db2.gz	WGUXFBOYXVVLLT-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
COC(=O)C#Cc1ocnc1C	685954623	537847944	/nfs/dbraw/zinc/84/79/44/537847944.db2.gz	QVNLBWSFPBBSQC-UHFFFAOYSA-N	0	0	165.148	0.508	10	30		ACEERN
CC1(C)CC[C@H](C#CC(=O)[O-])[NH2+]1	685954651	537847950	/nfs/dbraw/zinc/84/79/50/537847950.db2.gz	RMAMKPCLHOTMFI-ZETCQYMHSA-N	0	0	167.208	0.605	10	30		ACEERN
COC(=O)C#Cc1cc(OC)no1	685954766	537847972	/nfs/dbraw/zinc/84/79/72/537847972.db2.gz	VWRYKVHJLAZZJA-UHFFFAOYSA-N	0	0	181.147	0.208	10	30		ACEERN
C[C@H]1C[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954687	537847986	/nfs/dbraw/zinc/84/79/86/537847986.db2.gz	SDGGUUVPBWQLNO-YUMQZZPRSA-N	0	0	167.208	0.320	10	30		ACEERN
CC(C)[C@H](C#CC(=O)[O-])C[NH3+]	685954580	537847993	/nfs/dbraw/zinc/84/79/93/537847993.db2.gz	PRODPYMIWBVTIJ-SSDOTTSWSA-N	0	0	155.197	0.305	10	30		ACEERN
CC[C@@H]1CC[C@H](C#CC(=O)[O-])[NH2+]1	685954729	537848054	/nfs/dbraw/zinc/84/80/54/537848054.db2.gz	SONRTPAAWRLWLJ-HTQZYQBOSA-N	0	0	167.208	0.605	10	30		ACEERN
CCN1CC[C@@H]1C#CC(=O)OC	685954881	537848066	/nfs/dbraw/zinc/84/80/66/537848066.db2.gz	YQNHRQNSDBZJJH-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
CCOC(=O)C#C[C@H]1NCCS1	685954683	537848098	/nfs/dbraw/zinc/84/80/98/537848098.db2.gz	YKTAKQVYTIJAJF-ZETCQYMHSA-N	0	0	185.248	0.215	10	30		ACEERN
CC[C@H]1[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954571	537848178	/nfs/dbraw/zinc/84/81/78/537848178.db2.gz	POPRTWXSFAXXCB-JGVFFNPUSA-N	0	0	167.208	0.463	10	30		ACEERN
CC[C@H]1CC[C@@H](C#CC(=O)[O-])[NH2+]1	685954732	537848187	/nfs/dbraw/zinc/84/81/87/537848187.db2.gz	SONRTPAAWRLWLJ-YUMQZZPRSA-N	0	0	167.208	0.605	10	30		ACEERN
COC(=O)C#CC(C)[C@H]1CCCO1	685954777	537848220	/nfs/dbraw/zinc/84/82/20/537848220.db2.gz	WGUXFBOYXVVLLT-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@H]([NH3+])CCC#CC(=O)[O-]	685954743	537848344	/nfs/dbraw/zinc/84/83/44/537848344.db2.gz	TXKLLSSDYXGOPO-LURJTMIESA-N	0	0	141.170	0.202	10	30		ACEERN
COC[C@H](C)C#CC(=O)OC	685954905	537848384	/nfs/dbraw/zinc/84/83/84/537848384.db2.gz	YZVQEGNFFSNECI-SSDOTTSWSA-N	0	0	156.181	0.445	10	30		ACEERN
CC[C@@H]1CC[C@@H](C#CC(=O)[O-])[NH2+]1	685954731	537848520	/nfs/dbraw/zinc/84/85/20/537848520.db2.gz	SONRTPAAWRLWLJ-SFYZADRCSA-N	0	0	167.208	0.605	10	30		ACEERN
COC(=O)C#Cc1cnnc(C)c1	685954759	537848587	/nfs/dbraw/zinc/84/85/87/537848587.db2.gz	UYLAZMQQETXCKT-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
COC(=O)C#CC(C)[C@@H]1CCCO1	685954775	537848600	/nfs/dbraw/zinc/84/86/00/537848600.db2.gz	WGUXFBOYXVVLLT-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
CC[C@@H]1[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954575	537848649	/nfs/dbraw/zinc/84/86/49/537848649.db2.gz	POPRTWXSFAXXCB-YUMQZZPRSA-N	0	0	167.208	0.463	10	30		ACEERN
COC(=O)C#C[C@@H]1CC12CC2	685954745	537848705	/nfs/dbraw/zinc/84/87/05/537848705.db2.gz	TXXLUTJGDAKIKY-SSDOTTSWSA-N	0	0	150.177	0.963	10	30		ACEERN
CCOC(=O)C#Cc1cc[nH]c1	685954720	537848759	/nfs/dbraw/zinc/84/87/59/537848759.db2.gz	ZQWIJDQSNQIFME-UHFFFAOYSA-N	0	0	163.176	0.929	10	30		ACEERN
CCN1CC[C@H]1C#CC(=O)OC	685954870	537848766	/nfs/dbraw/zinc/84/87/66/537848766.db2.gz	YQNHRQNSDBZJJH-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
CCCC[C@H]([NH3+])C#CC(=O)[O-]	685954635	537848901	/nfs/dbraw/zinc/84/89/01/537848901.db2.gz	RDIGJOOIXKEFLC-ZETCQYMHSA-N	0	0	155.197	0.592	10	30		ACEERN
COC(=O)C#CC(C)[C@@H]1CCCO1	685954779	537849049	/nfs/dbraw/zinc/84/90/49/537849049.db2.gz	WGUXFBOYXVVLLT-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
CC[C@@H](C)[NH2+]CC#CC(=O)[O-]	685954577	537849068	/nfs/dbraw/zinc/84/90/68/537849068.db2.gz	PPGGXRIDHOEIMH-SSDOTTSWSA-N	0	0	155.197	0.463	10	30		ACEERN
C[C@@H]1C[NH2+]CC[C@H]1C#CC(=O)[O-]	685954681	537849095	/nfs/dbraw/zinc/84/90/95/537849095.db2.gz	SDGGUUVPBWQLNO-HTQZYQBOSA-N	0	0	167.208	0.320	10	30		ACEERN
CC[C@H]1[NH2+]CC[C@H]1C#CC(=O)[O-]	685954568	537849174	/nfs/dbraw/zinc/84/91/74/537849174.db2.gz	POPRTWXSFAXXCB-HTQZYQBOSA-N	0	0	167.208	0.463	10	30		ACEERN
CC1(C)CC[C@@H](C#CC(=O)[O-])[NH2+]1	685954649	537849262	/nfs/dbraw/zinc/84/92/62/537849262.db2.gz	RMAMKPCLHOTMFI-SSDOTTSWSA-N	0	0	167.208	0.605	10	30		ACEERN
CCOC(=O)C#Cc1csnn1	685954712	537849374	/nfs/dbraw/zinc/84/93/74/537849374.db2.gz	ZIHSRGJCRNEXMP-UHFFFAOYSA-N	0	0	182.204	0.453	10	30		ACEERN
CC[C@](C)([NH3+])C#CC(=O)[O-]	685954832	537849408	/nfs/dbraw/zinc/84/94/08/537849408.db2.gz	XNQBOSRKKDTFSS-ZETCQYMHSA-N	0	0	141.170	0.202	10	30		ACEERN
COC(=O)C#Cc1cnco1	685954735	537849471	/nfs/dbraw/zinc/84/94/71/537849471.db2.gz	SSZQLTPXLDVMOS-UHFFFAOYSA-N	0	0	151.121	0.199	10	30		ACEERN
C[C@@H]1C[NH2+]CC[C@@H]1C#CC(=O)[O-]	685954686	537849476	/nfs/dbraw/zinc/84/94/76/537849476.db2.gz	SDGGUUVPBWQLNO-SFYZADRCSA-N	0	0	167.208	0.320	10	30		ACEERN
CC(C)[C@@H](C#CC(=O)[O-])C[NH3+]	685954583	537849529	/nfs/dbraw/zinc/84/95/29/537849529.db2.gz	PRODPYMIWBVTIJ-ZETCQYMHSA-N	0	0	155.197	0.305	10	30		ACEERN
C[C@H]1C[NH2+]CC[C@H]1C#CC(=O)[O-]	685954684	537849534	/nfs/dbraw/zinc/84/95/34/537849534.db2.gz	SDGGUUVPBWQLNO-JGVFFNPUSA-N	0	0	167.208	0.320	10	30		ACEERN
CCOC(=O)C#C[C@@H]1NCCS1	685954682	537849551	/nfs/dbraw/zinc/84/95/51/537849551.db2.gz	YKTAKQVYTIJAJF-SSDOTTSWSA-N	0	0	185.248	0.215	10	30		ACEERN
COC(=O)C#Cc1cnoc1	685954845	537849590	/nfs/dbraw/zinc/84/95/90/537849590.db2.gz	XTHMKMDNBRHEMI-UHFFFAOYSA-N	0	0	151.121	0.199	10	30		ACEERN
CCCC[C@@H]([NH3+])C#CC(=O)[O-]	685954634	537849598	/nfs/dbraw/zinc/84/95/98/537849598.db2.gz	RDIGJOOIXKEFLC-SSDOTTSWSA-N	0	0	155.197	0.592	10	30		ACEERN
COC(=O)C#Cc1cc[nH]c1	685954947	537849659	/nfs/dbraw/zinc/84/96/59/537849659.db2.gz	ZTDJWIOWTYZONL-UHFFFAOYSA-N	0	0	149.149	0.539	10	30		ACEERN
CC[C@H](C)[NH2+]CC#CC(=O)[O-]	685954579	537849795	/nfs/dbraw/zinc/84/97/95/537849795.db2.gz	PPGGXRIDHOEIMH-ZETCQYMHSA-N	0	0	155.197	0.463	10	30		ACEERN
C[C@@H]([NH3+])CCC#CC(=O)[O-]	685954744	537849826	/nfs/dbraw/zinc/84/98/26/537849826.db2.gz	TXKLLSSDYXGOPO-ZCFIWIBFSA-N	0	0	141.170	0.202	10	30		ACEERN
CC[C@H]1CC[C@H](C#CC(=O)[O-])[NH2+]1	685954730	537849834	/nfs/dbraw/zinc/84/98/34/537849834.db2.gz	SONRTPAAWRLWLJ-JGVFFNPUSA-N	0	0	167.208	0.605	10	30		ACEERN
CC[C@@](C)([NH3+])C#CC(=O)[O-]	685954829	537849841	/nfs/dbraw/zinc/84/98/41/537849841.db2.gz	XNQBOSRKKDTFSS-SSDOTTSWSA-N	0	0	141.170	0.202	10	30		ACEERN
C#Cc1cnns1	685954752	537849846	/nfs/dbraw/zinc/84/98/46/537849846.db2.gz	URNUXADPCIIVAO-UHFFFAOYSA-N	0	0	110.141	0.519	10	30		ACEERN
CCc1nocc1C#CC(=O)OC	685954851	537849880	/nfs/dbraw/zinc/84/98/80/537849880.db2.gz	XZFIMHUGIQHNST-UHFFFAOYSA-N	0	0	179.175	0.762	10	30		ACEERN
O=C([O-])C#CC12CC[NH+](CC1)C2	685954761	537849970	/nfs/dbraw/zinc/84/99/70/537849970.db2.gz	VSMAMQIRPHBQCF-UHFFFAOYSA-N	0	0	165.192	0.170	10	30		ACEERN
COC[C@@H](C)C#CC(=O)OC	685954907	537850106	/nfs/dbraw/zinc/85/01/06/537850106.db2.gz	YZVQEGNFFSNECI-ZETCQYMHSA-N	0	0	156.181	0.445	10	30		ACEERN
C#CCCN(C)CC(F)(F)CNC	685956075	537850785	/nfs/dbraw/zinc/85/07/85/537850785.db2.gz	WNNGEOAHVMDZAJ-UHFFFAOYSA-N	0	0	190.237	0.796	10	30		ACEERN
C=C1CN(CC(F)(F)CNC)C1	685955350	537851569	/nfs/dbraw/zinc/85/15/69/537851569.db2.gz	CUYDUBIWVVJZPL-UHFFFAOYSA-N	0	0	176.210	0.713	10	30		ACEERN
C#C[C@H](F)OC	685955497	537851745	/nfs/dbraw/zinc/85/17/45/537851745.db2.gz	FUNLTMXVWKGFSA-SCSAIBSYSA-N	0	0	88.081	0.562	10	30		ACEERN
C#C[C@@H](F)OC	685955496	537852765	/nfs/dbraw/zinc/85/27/65/537852765.db2.gz	FUNLTMXVWKGFSA-BYPYZUCNSA-N	0	0	88.081	0.562	10	30		ACEERN
C#CCN(C)CC(F)(F)CNCC	685956577	537854133	/nfs/dbraw/zinc/85/41/33/537854133.db2.gz	GHVNTYFYFGEEOJ-UHFFFAOYSA-N	0	0	190.237	0.796	10	30		ACEERN
C#Cc1cnn(CC)n1	685956154	537854404	/nfs/dbraw/zinc/85/44/04/537854404.db2.gz	YTIPCBISGGHWGA-UHFFFAOYSA-N	0	0	121.143	0.279	10	30		ACEERN
C#CCNCC(F)(F)C(=O)OCC	685957675	537855028	/nfs/dbraw/zinc/85/50/28/537855028.db2.gz	XSVIKCNPQZNHJR-UHFFFAOYSA-N	0	0	191.177	0.408	10	30		ACEERN
C#CCN(CC)CC(F)(F)CNC	685957252	537855067	/nfs/dbraw/zinc/85/50/67/537855067.db2.gz	OPHUGVNKOLUQSL-UHFFFAOYSA-N	0	0	190.237	0.796	10	30		ACEERN
C#CCN(C)CC(F)(F)CNC	685957277	537856110	/nfs/dbraw/zinc/85/61/10/537856110.db2.gz	PMZNASKJRPTIIO-UHFFFAOYSA-N	0	0	176.210	0.406	10	30		ACEERN
C#CCN(CC(F)(F)CN)C(C)C	685957721	537856335	/nfs/dbraw/zinc/85/63/35/537856335.db2.gz	YVSWYSNMKZVWES-UHFFFAOYSA-N	0	0	190.237	0.924	10	30		ACEERN
C#CCN(CC#C)CC(F)(F)CN	685957631	537856400	/nfs/dbraw/zinc/85/64/00/537856400.db2.gz	WCKJALKGVACQNP-UHFFFAOYSA-N	0	0	186.205	0.149	10	30		ACEERN
C#CCOCC(F)(F)C(=O)OCC	685956364	537856423	/nfs/dbraw/zinc/85/64/23/537856423.db2.gz	CPXYXEKBAFDAJV-UHFFFAOYSA-N	0	0	192.161	0.835	10	30		ACEERN
C=CCN(C)CC(F)(F)CNC	685957075	537856744	/nfs/dbraw/zinc/85/67/44/537856744.db2.gz	LSDZDADMJYHCSC-UHFFFAOYSA-N	0	0	178.226	0.959	10	30		ACEERN
C#CCCN(CC)CC(F)(F)CN	685957141	537857233	/nfs/dbraw/zinc/85/72/33/537857233.db2.gz	RLNCSQIYUWACEV-UHFFFAOYSA-N	0	0	190.237	0.926	10	30		ACEERN
C#CCCN(C)CC(F)(F)CN	685956528	537857482	/nfs/dbraw/zinc/85/74/82/537857482.db2.gz	FFQVGMXWEBCVKK-UHFFFAOYSA-N	0	0	176.210	0.536	10	30		ACEERN
C=CCNCC(F)(F)C(=O)OCC	685957457	537857711	/nfs/dbraw/zinc/85/77/11/537857711.db2.gz	RZIHKCRLDWTIRQ-UHFFFAOYSA-N	0	0	193.193	0.960	10	30		ACEERN
C=CC(=O)C1=NCC(F)(F)C1	685958868	537858801	/nfs/dbraw/zinc/85/88/01/537858801.db2.gz	DEOLJDRJUYDRHP-RXMQYKEDSA-N	0	0	159.135	0.186	10	30		ACEERN
CCC(=O)C1=CC(F)(F)CN1	685959117	537860119	/nfs/dbraw/zinc/86/01/19/537860119.db2.gz	LGTXXQKHIGQEBQ-YFKPBYRVSA-N	0	0	161.151	0.739	10	30		ACEERN
CCC(=O)C1=CC(F)(F)CN1	685959113	537860743	/nfs/dbraw/zinc/86/07/43/537860743.db2.gz	LGTXXQKHIGQEBQ-RXMQYKEDSA-N	0	0	161.151	0.739	10	30		ACEERN
C=CC(=O)C1=NCC(F)(F)C1	685958870	537861537	/nfs/dbraw/zinc/86/15/37/537861537.db2.gz	DEOLJDRJUYDRHP-YFKPBYRVSA-N	0	0	159.135	0.186	10	30		ACEERN
C=C=CC(=O)c1csc(N)n1	685959625	537862575	/nfs/dbraw/zinc/86/25/75/537862575.db2.gz	IBVXPIMKFHYZEK-UHFFFAOYSA-N	0	0	166.205	0.931	10	30		ACEERN
C=CC(=O)c1cn(C)nc1N	685959271	537863049	/nfs/dbraw/zinc/86/30/49/537863049.db2.gz	QCVWTBVVQIHIAN-UHFFFAOYSA-N	0	0	151.169	0.371	10	30		ACEERN
C#CC(=O)CNCc1ccccc1	685960690	537863912	/nfs/dbraw/zinc/86/39/12/537863912.db2.gz	ZHQKICIAFJCBCP-UHFFFAOYSA-N	0	0	173.215	0.979	10	30		ACEERN
C#CC(=O)c1csc(N)n1	685959616	537864000	/nfs/dbraw/zinc/86/40/00/537864000.db2.gz	FYDHFWYUBMIJKK-UHFFFAOYSA-N	0	0	152.178	0.541	10	30		ACEERN
C#CC(=O)c1cnc(N)s1	685962888	537869800	/nfs/dbraw/zinc/86/98/00/537869800.db2.gz	YPYOBIKHRIXZDF-UHFFFAOYSA-N	0	0	152.178	0.541	10	30		ACEERN
C=CC(=O)c1nn(C)cc1N	685962791	537869949	/nfs/dbraw/zinc/86/99/49/537869949.db2.gz	UDQXCZIUCWMQNL-UHFFFAOYSA-N	0	0	151.169	0.371	10	30		ACEERN
C=CC(=O)c1cc(N)nn1C	685962843	537870093	/nfs/dbraw/zinc/87/00/93/537870093.db2.gz	XCDGAMHLPYDJOY-UHFFFAOYSA-N	0	0	151.169	0.371	10	30		ACEERN
C#CC(=O)c1cnc(CN)s1	685962496	537870269	/nfs/dbraw/zinc/87/02/69/537870269.db2.gz	KKRYDPVTZIJUDH-UHFFFAOYSA-N	0	0	166.205	0.418	10	30		ACEERN
C=C=CC(=O)c1cnc(N)s1	685962395	537870777	/nfs/dbraw/zinc/87/07/77/537870777.db2.gz	GMYPNMHMIGUBLL-UHFFFAOYSA-N	0	0	166.205	0.931	10	30		ACEERN
C=CC(=O)c1cc(N)n(C)n1	685962696	537871220	/nfs/dbraw/zinc/87/12/20/537871220.db2.gz	PUFRYMBQILKAMM-UHFFFAOYSA-N	0	0	151.169	0.371	10	30		ACEERN
C=CC(=O)c1c(N)cnn1C	685962385	537871282	/nfs/dbraw/zinc/87/12/82/537871282.db2.gz	FSTQKXGESRIMKL-UHFFFAOYSA-N	0	0	151.169	0.371	10	30		ACEERN
C=CC(=O)c1cnc(CN)s1	685962505	537871515	/nfs/dbraw/zinc/87/15/15/537871515.db2.gz	KQLXDICZSYHKSI-UHFFFAOYSA-N	0	0	168.221	0.971	10	30		ACEERN
N#Cc1ncccc1Cn1cnc(N)c1	685964243	537872436	/nfs/dbraw/zinc/87/24/36/537872436.db2.gz	VIRZRUMXANKITR-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C#Cc1nc2cc[nH]cc-2n1	685963917	537873547	/nfs/dbraw/zinc/87/35/47/537873547.db2.gz	IZELIZCOWCYXMM-UHFFFAOYSA-N	0	0	143.149	0.939	10	30		ACEERN
SCc1nnc[nH]1	82112934	537874525	/nfs/dbraw/zinc/87/45/25/537874525.db2.gz	NWRWMOAKJMADFO-UHFFFAOYSA-N	0	0	115.161	0.235	10	30		ACEERN
N#Cc1cc(Cn2cnc(N)c2)ccn1	685964180	537874857	/nfs/dbraw/zinc/87/48/57/537874857.db2.gz	HNSRZTOSKNRVKN-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
O=C[C@@]12CC[C@@H]1C2	82104298	537874877	/nfs/dbraw/zinc/87/48/77/537874877.db2.gz	LSLGLSGVMDLTIM-RITPCOANSA-N	0	0	96.129	0.985	10	30		ACEERN
C#Cc1nc2ccc(OC)nc2[nH]1	685964073	537874895	/nfs/dbraw/zinc/87/48/95/537874895.db2.gz	TZHYFLJTPJPCIT-UHFFFAOYSA-N	0	0	173.175	0.948	10	30		ACEERN
C#Cc1nc2cccnc2[nH]1	685963657	537875066	/nfs/dbraw/zinc/87/50/66/537875066.db2.gz	BJEFFMLSXRAQDO-UHFFFAOYSA-N	0	0	143.149	0.939	10	30		ACEERN
SCc1cc[nH]n1	82025609	537875334	/nfs/dbraw/zinc/87/53/34/537875334.db2.gz	LTECTFQIKAGAJV-UHFFFAOYSA-N	0	0	114.173	0.840	10	30		ACEERN
O=C[C@]12CC[C@H]1C2	82104297	537877377	/nfs/dbraw/zinc/87/73/77/537877377.db2.gz	LSLGLSGVMDLTIM-NTSWFWBYSA-N	0	0	96.129	0.985	10	30		ACEERN
C#CC(F)F	78964139	537877553	/nfs/dbraw/zinc/87/75/53/537877553.db2.gz	ZCSBOJDDMSHDGG-UHFFFAOYSA-N	0	0	76.045	0.885	10	30		ACEERN
C=CCCn1cc(N)c(=O)[nH]c1=O	711287545	537878982	/nfs/dbraw/zinc/87/89/82/537878982.db2.gz	PIROGNCQFJOPML-UHFFFAOYSA-N	0	0	181.195	0.107	10	30		ACEERN
C=CCCn1cc(N)c(C(N)=O)n1	711284783	537879001	/nfs/dbraw/zinc/87/90/01/537879001.db2.gz	BNGSIGIYSUCEAD-UHFFFAOYSA-N	0	0	180.211	0.140	10	30		ACEERN
CCn1cc(CS)nn1	714442916	537880041	/nfs/dbraw/zinc/88/00/41/537880041.db2.gz	QDFFGFQBLBLJPX-UHFFFAOYSA-N	0	0	143.215	0.728	10	30		ACEERN
C=C(C)Cn1cc(N)c(C(=O)OC)n1	711259598	537880425	/nfs/dbraw/zinc/88/04/25/537880425.db2.gz	WQYBXWWFVLLKRS-UHFFFAOYSA-N	0	0	195.222	0.828	10	30		ACEERN
N#CCCO[C@H]1CCOC1	82453689	537881034	/nfs/dbraw/zinc/88/10/34/537881034.db2.gz	LOIASERNMPZCSC-ZETCQYMHSA-N	0	0	141.170	0.706	10	30		ACEERN
C=CC[C@@H](C)n1cc(N)c(C(N)=O)n1	715022259	537885906	/nfs/dbraw/zinc/88/59/06/537885906.db2.gz	HOJWODUYFCVNMB-ZCFIWIBFSA-N	0	0	194.238	0.701	10	30		ACEERN
C=CCCn1cc(N)c(C(=O)OC)n1	711301030	537882058	/nfs/dbraw/zinc/88/20/58/537882058.db2.gz	VUFIZUIZPVNHFC-UHFFFAOYSA-N	0	0	195.222	0.828	10	30		ACEERN
N#CCCO[C@@H]1CCOC1	82453688	537882777	/nfs/dbraw/zinc/88/27/77/537882777.db2.gz	LOIASERNMPZCSC-SSDOTTSWSA-N	0	0	141.170	0.706	10	30		ACEERN
CCO/C=C/C(=O)c1cn(C)nn1	715008145	537883112	/nfs/dbraw/zinc/88/31/12/537883112.db2.gz	SEYFHQHFXJMCCM-SNAWJCMRSA-N	0	0	181.195	0.548	10	30		ACEERN
N#Cc1cncc(Cn2ccc(N)n2)c1	721580690	537883294	/nfs/dbraw/zinc/88/32/94/537883294.db2.gz	NQICGJMGVFYUAY-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CCn1cc(C(=O)/C=C/N(C)C)nn1	715012900	537883635	/nfs/dbraw/zinc/88/36/35/537883635.db2.gz	XUKXJMFOXKVGHK-AATRIKPKSA-N	0	0	194.238	0.556	10	30		ACEERN
N#Cc1cc(Cn2ccc(N)n2)ccn1	82668623	537884686	/nfs/dbraw/zinc/88/46/86/537884686.db2.gz	NBJIDQKRNAXIRA-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C=CC[C@H](C)n1cc(N)c(C(N)=O)n1	715022257	537884758	/nfs/dbraw/zinc/88/47/58/537884758.db2.gz	HOJWODUYFCVNMB-LURJTMIESA-N	0	0	194.238	0.701	10	30		ACEERN
N#Cc1cncc(Cn2cc(N)cn2)c1	721580259	537885870	/nfs/dbraw/zinc/88/58/70/537885870.db2.gz	NCEMSTUQBNPJRW-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C[C@@H]1C/C(=N\O)c2ncnn21	725240361	537887144	/nfs/dbraw/zinc/88/71/44/537887144.db2.gz	PGHGAYXWAOUAGO-CHSILJQXSA-N	0	0	152.157	0.421	10	30		ACEERN
C[C@H]1C/C(=N\O)c2ncnn21	725240362	537887758	/nfs/dbraw/zinc/88/77/58/537887758.db2.gz	PGHGAYXWAOUAGO-VYTKUIDOSA-N	0	0	152.157	0.421	10	30		ACEERN
C#CC1(S(=O)(=O)NCC)CCC1	725241536	537888502	/nfs/dbraw/zinc/88/85/02/537888502.db2.gz	HPTRLECFODMPPH-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
C#CC1(S(=O)(=O)NC)CCC1	725241209	537888646	/nfs/dbraw/zinc/88/86/46/537888646.db2.gz	BJVMIYYKWCHBDT-UHFFFAOYSA-N	0	0	173.237	0.092	10	30		ACEERN
SCc1[nH]nc2c1COCC2	725244787	537890743	/nfs/dbraw/zinc/89/07/43/537890743.db2.gz	XFUCEGCGWDBWOS-UHFFFAOYSA-N	0	0	170.237	0.912	10	30		ACEERN
Cn1nccc1[C@@H]1C[C@H]1C=O	725242653	537891771	/nfs/dbraw/zinc/89/17/71/537891771.db2.gz	QGURJTGJHLYOSY-NKWVEPMBSA-N	0	0	150.181	0.723	10	30		ACEERN
CS(=O)(=O)c1cnn(CCC#N)c1	725242113	537891091	/nfs/dbraw/zinc/89/10/91/537891091.db2.gz	GJIMKESMLORXFV-UHFFFAOYSA-N	0	0	199.235	0.200	10	30		ACEERN
C[C@@H](C#N)n1cc(S(C)(=O)=O)cn1	725242078	537891270	/nfs/dbraw/zinc/89/12/70/537891270.db2.gz	DQATYKDUMFFQFG-LURJTMIESA-N	0	0	199.235	0.371	10	30		ACEERN
C[C@H](C#N)n1cc(S(C)(=O)=O)cn1	725242079	537891631	/nfs/dbraw/zinc/89/16/31/537891631.db2.gz	DQATYKDUMFFQFG-ZCFIWIBFSA-N	0	0	199.235	0.371	10	30		ACEERN
O=C1OC[C@@H](CS)O1	725243856	537892146	/nfs/dbraw/zinc/89/21/46/537892146.db2.gz	AWHUBHLDEAVDRB-VKHMYHEASA-N	0	0	134.156	0.452	10	30		ACEERN
O=C1OC[C@H](CS)O1	725243855	537892971	/nfs/dbraw/zinc/89/29/71/537892971.db2.gz	AWHUBHLDEAVDRB-GSVOUGTGSA-N	0	0	134.156	0.452	10	30		ACEERN
Cc1oc(=O)oc1CS	725244724	537893408	/nfs/dbraw/zinc/89/34/08/537893408.db2.gz	ULUUEKBEBDBDQL-UHFFFAOYSA-N	0	0	146.167	0.971	10	30		ACEERN
CCNC(=O)C1CCN(CC#N)CC1	725243792	537893801	/nfs/dbraw/zinc/89/38/01/537893801.db2.gz	IGCGYCCTNUEEGD-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CCO/C=C/C(=O)C(OC)OC	83093928	537895753	/nfs/dbraw/zinc/89/57/53/537895753.db2.gz	ABFLYMKMOPWLDV-AATRIKPKSA-N	0	0	174.196	0.725	10	30		ACEERN
SCc1cn(C[C@@H]2CCOC2)nn1	725244914	537896128	/nfs/dbraw/zinc/89/61/28/537896128.db2.gz	YYOCGDYCZZDIPO-ZETCQYMHSA-N	0	0	199.279	0.744	10	30		ACEERN
SCc1cn(C[C@H]2CCOC2)nn1	725244902	537896220	/nfs/dbraw/zinc/89/62/20/537896220.db2.gz	YYOCGDYCZZDIPO-SSDOTTSWSA-N	0	0	199.279	0.744	10	30		ACEERN
N#C[C@]1(C(=O)[O-])C[C@H]2CCC[N@H+](C2)C1	725244929	537896514	/nfs/dbraw/zinc/89/65/14/537896514.db2.gz	OFJGJNVLYHQCNH-PSASIEDQSA-N	0	0	194.234	0.697	10	30		ACEERN
CC[C@@H](C#N)n1ccc(=O)c(N)c1	725247436	537898604	/nfs/dbraw/zinc/89/86/04/537898604.db2.gz	YCYAGGWLEOOWBH-ZETCQYMHSA-N	0	0	177.207	0.905	10	30		ACEERN
CC[C@@H](C#N)n1cccc(N)c1=O	725247446	537898764	/nfs/dbraw/zinc/89/87/64/537898764.db2.gz	ZVDAWEWHCCQIHC-ZETCQYMHSA-N	0	0	177.207	0.905	10	30		ACEERN
CC[C@@H](C#N)n1cc(N)ccc1=O	725247419	537899411	/nfs/dbraw/zinc/89/94/11/537899411.db2.gz	VIQGELFOVXFVSW-QMMMGPOBSA-N	0	0	177.207	0.905	10	30		ACEERN
CC[C@H](C#N)n1cc(N)c(=O)[nH]c1=O	725247305	537900172	/nfs/dbraw/zinc/90/01/72/537900172.db2.gz	IVMZICZJHZVJDL-RXMQYKEDSA-N	0	0	194.194	0.006	10	30		ACEERN
CC[C@H](C#N)n1cccc(N)c1=O	725247445	537900214	/nfs/dbraw/zinc/90/02/14/537900214.db2.gz	ZVDAWEWHCCQIHC-SSDOTTSWSA-N	0	0	177.207	0.905	10	30		ACEERN
CC[C@@H](C#N)n1cc(N)c(=O)[nH]c1=O	725247308	537900290	/nfs/dbraw/zinc/90/02/90/537900290.db2.gz	IVMZICZJHZVJDL-YFKPBYRVSA-N	0	0	194.194	0.006	10	30		ACEERN
CC(C)(C#N)CCCS(N)(=O)=O	83642060	537901167	/nfs/dbraw/zinc/90/11/67/537901167.db2.gz	JKEFULKKCGBZJB-UHFFFAOYSA-N	0	0	190.268	0.605	10	30		ACEERN
CC[C@H](C#N)n1cc(N)ccc1=O	725247418	537901241	/nfs/dbraw/zinc/90/12/41/537901241.db2.gz	VIQGELFOVXFVSW-MRVPVSSYSA-N	0	0	177.207	0.905	10	30		ACEERN
CC[C@H](C#N)n1ccc(=O)c(N)c1	725247435	537901891	/nfs/dbraw/zinc/90/18/91/537901891.db2.gz	YCYAGGWLEOOWBH-SSDOTTSWSA-N	0	0	177.207	0.905	10	30		ACEERN
C[C@H](C#N)OCCn1cnc(N)c1	725248846	537903259	/nfs/dbraw/zinc/90/32/59/537903259.db2.gz	FPSOUOOESYYVFI-SSDOTTSWSA-N	0	0	180.211	0.394	10	30		ACEERN
Cc1c(N)ccc(=O)n1[C@@H](C)C#N	725249163	537903726	/nfs/dbraw/zinc/90/37/26/537903726.db2.gz	RGRTVONZDJEFKX-LURJTMIESA-N	0	0	177.207	0.824	10	30		ACEERN
COC(=O)c1cc(N)cn1[C@H](C)C#N	725249087	537903963	/nfs/dbraw/zinc/90/39/63/537903963.db2.gz	HCXJRPJYFYUWEY-ZCFIWIBFSA-N	0	0	193.206	0.941	10	30		ACEERN
C[C@@H](C#N)n1cc(N)ccc1=O	725249172	537904305	/nfs/dbraw/zinc/90/43/05/537904305.db2.gz	TUDXZUKLAXOGRR-LURJTMIESA-N	0	0	163.180	0.515	10	30		ACEERN
Cc1cc(=O)n([C@H](C)C#N)cc1N	725249065	537904677	/nfs/dbraw/zinc/90/46/77/537904677.db2.gz	CLKWWMDCZKHZAA-SSDOTTSWSA-N	0	0	177.207	0.824	10	30		ACEERN
C[C@@H](C#N)OCCn1cnc(N)c1	725248847	537904699	/nfs/dbraw/zinc/90/46/99/537904699.db2.gz	FPSOUOOESYYVFI-ZETCQYMHSA-N	0	0	180.211	0.394	10	30		ACEERN
C[C@H](C#N)n1ccc(=O)c(N)c1	725249082	537904961	/nfs/dbraw/zinc/90/49/61/537904961.db2.gz	GMHDOFGMOZOJLS-ZCFIWIBFSA-N	0	0	163.180	0.515	10	30		ACEERN
CC[C@@]1(COC)O[C@H]1C(=O)OC	84324124	537905000	/nfs/dbraw/zinc/90/50/00/537905000.db2.gz	JXUKIRAOSIMMRX-XPUUQOCRSA-N	0	0	174.196	0.353	10	30		ACEERN
Cc1c(N)ccc(=O)n1[C@H](C)C#N	725249164	537905384	/nfs/dbraw/zinc/90/53/84/537905384.db2.gz	RGRTVONZDJEFKX-ZCFIWIBFSA-N	0	0	177.207	0.824	10	30		ACEERN
COC(=O)c1cc(N)cn1[C@@H](C)C#N	725249086	537905448	/nfs/dbraw/zinc/90/54/48/537905448.db2.gz	HCXJRPJYFYUWEY-LURJTMIESA-N	0	0	193.206	0.941	10	30		ACEERN
Cc1cc(=O)n([C@@H](C)C#N)cc1N	725249066	537905665	/nfs/dbraw/zinc/90/56/65/537905665.db2.gz	CLKWWMDCZKHZAA-ZETCQYMHSA-N	0	0	177.207	0.824	10	30		ACEERN
C[C@H](C#N)n1cc(N)ccc1=O	725249173	537906079	/nfs/dbraw/zinc/90/60/79/537906079.db2.gz	TUDXZUKLAXOGRR-ZCFIWIBFSA-N	0	0	163.180	0.515	10	30		ACEERN
CC[C@]1(COC)O[C@H]1C(=O)OC	84324125	537906082	/nfs/dbraw/zinc/90/60/82/537906082.db2.gz	JXUKIRAOSIMMRX-POYBYMJQSA-N	0	0	174.196	0.353	10	30		ACEERN
C[C@@H](C#N)n1ccc(=O)c(N)c1	725249081	537906647	/nfs/dbraw/zinc/90/66/47/537906647.db2.gz	GMHDOFGMOZOJLS-LURJTMIESA-N	0	0	163.180	0.515	10	30		ACEERN
CC[C@@]1(COC)O[C@@H]1C(=O)OC	84324126	537907016	/nfs/dbraw/zinc/90/70/16/537907016.db2.gz	JXUKIRAOSIMMRX-SVRRBLITSA-N	0	0	174.196	0.353	10	30		ACEERN
CC[C@]1(COC)O[C@@H]1C(=O)OC	84324127	537907347	/nfs/dbraw/zinc/90/73/47/537907347.db2.gz	JXUKIRAOSIMMRX-HTRCEHHLSA-N	0	0	174.196	0.353	10	30		ACEERN
C[C@@H](CCC#N)n1cc(N)nn1	725249615	537907441	/nfs/dbraw/zinc/90/74/41/537907441.db2.gz	DEZLVBHEVNFBDP-LURJTMIESA-N	0	0	165.200	0.725	10	30		ACEERN
N#CCCCCCn1cc(N)nn1	725249861	537907538	/nfs/dbraw/zinc/90/75/38/537907538.db2.gz	OJLRLZAIZLNANX-UHFFFAOYSA-N	0	0	179.227	0.944	10	30		ACEERN
N#CCC1(Cn2cnc(N)n2)CC1	83854503	537908267	/nfs/dbraw/zinc/90/82/67/537908267.db2.gz	KVDICQNSGCQTPO-UHFFFAOYSA-N	0	0	177.211	0.554	10	30		ACEERN
N#CC1(Cn2cc(N)nn2)CC1	725249592	537908379	/nfs/dbraw/zinc/90/83/79/537908379.db2.gz	BRDFMCDQCMTJJE-UHFFFAOYSA-N	0	0	163.184	0.164	10	30		ACEERN
C=CC[C@@H](C)n1cc(N)c(=O)[nH]c1=O	725249388	537908610	/nfs/dbraw/zinc/90/86/10/537908610.db2.gz	IHLAXMDIVSMKEC-ZCFIWIBFSA-N	0	0	195.222	0.668	10	30		ACEERN
COCC[C@]1(C)O[C@H]1C(=O)OC	84324315	537908991	/nfs/dbraw/zinc/90/89/91/537908991.db2.gz	KOJSRPATBLBINH-XPUUQOCRSA-N	0	0	174.196	0.353	10	30		ACEERN
COCC[C@@]1(C)O[C@@H]1C(=O)OC	84324322	537909185	/nfs/dbraw/zinc/90/91/85/537909185.db2.gz	KOJSRPATBLBINH-HTRCEHHLSA-N	0	0	174.196	0.353	10	30		ACEERN
CC(C)(C#N)CCn1ncc(N)n1	725249728	537909497	/nfs/dbraw/zinc/90/94/97/537909497.db2.gz	KKAYSHJRPPVMHX-UHFFFAOYSA-N	0	0	179.227	0.800	10	30		ACEERN
N#CCC1(Cn2cc(N)nn2)CC1	725249745	537909523	/nfs/dbraw/zinc/90/95/23/537909523.db2.gz	LKIHHMSWVJKZSD-UHFFFAOYSA-N	0	0	177.211	0.554	10	30		ACEERN
C[C@H](CCC#N)n1cc(N)nn1	725249616	537909568	/nfs/dbraw/zinc/90/95/68/537909568.db2.gz	DEZLVBHEVNFBDP-ZCFIWIBFSA-N	0	0	165.200	0.725	10	30		ACEERN
C=CC[C@H](C)n1cc(N)c(=O)[nH]c1=O	725249387	537909663	/nfs/dbraw/zinc/90/96/63/537909663.db2.gz	IHLAXMDIVSMKEC-LURJTMIESA-N	0	0	195.222	0.668	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]1(C)CCOC	84324607	537910013	/nfs/dbraw/zinc/91/00/13/537910013.db2.gz	GHRPONYCJOCFPD-IONNQARKSA-N	0	0	188.223	0.744	10	30		ACEERN
COCC[C@]1(C)O[C@@H]1C(=O)OC	84324320	537910197	/nfs/dbraw/zinc/91/01/97/537910197.db2.gz	KOJSRPATBLBINH-SVRRBLITSA-N	0	0	174.196	0.353	10	30		ACEERN
N#Cc1ccnc(Cn2cc(N)cn2)c1	725250030	537910378	/nfs/dbraw/zinc/91/03/78/537910378.db2.gz	TUVQXUVLRBLDSW-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
N#Cc1ccccc1Cn1ncc(N)n1	725250216	537910387	/nfs/dbraw/zinc/91/03/87/537910387.db2.gz	BLWFEVFJMICJQF-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CC(C)(C#N)Cn1cc(N)nn1	725249878	537910700	/nfs/dbraw/zinc/91/07/00/537910700.db2.gz	OXVIGJNIZUSIMI-UHFFFAOYSA-N	0	0	165.200	0.410	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]1(CC)COC	84324764	537911047	/nfs/dbraw/zinc/91/10/47/537911047.db2.gz	DISPZJHPLNNOLH-CBAPKCEASA-N	0	0	188.223	0.744	10	30		ACEERN
C[C@H](CCC#N)n1ncc(N)n1	725250475	537911130	/nfs/dbraw/zinc/91/11/30/537911130.db2.gz	JZSLDPBFJLCYNS-ZCFIWIBFSA-N	0	0	165.200	0.725	10	30		ACEERN
N#CCC1(Cn2ncc(N)n2)CC1	725249897	537911162	/nfs/dbraw/zinc/91/11/62/537911162.db2.gz	PYDUVDOMYASEAX-UHFFFAOYSA-N	0	0	177.211	0.554	10	30		ACEERN
COCC[C@@]1(C)O[C@H]1C(=O)OC	84324316	537911240	/nfs/dbraw/zinc/91/12/40/537911240.db2.gz	KOJSRPATBLBINH-POYBYMJQSA-N	0	0	174.196	0.353	10	30		ACEERN
CCOC(=O)[C@H]1O[C@@]1(C)CCOC	84324609	537911265	/nfs/dbraw/zinc/91/12/65/537911265.db2.gz	GHRPONYCJOCFPD-APPZFPTMSA-N	0	0	188.223	0.744	10	30		ACEERN
N#CCCCCCn1ncc(N)n1	725250589	537911567	/nfs/dbraw/zinc/91/15/67/537911567.db2.gz	MIHLABHNPTVSQK-UHFFFAOYSA-N	0	0	179.227	0.944	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]1(C)CCOC	84324611	537911774	/nfs/dbraw/zinc/91/17/74/537911774.db2.gz	GHRPONYCJOCFPD-CBAPKCEASA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC(=O)[C@H]1O[C@@]1(CC)COC	84324767	537911823	/nfs/dbraw/zinc/91/18/23/537911823.db2.gz	DISPZJHPLNNOLH-APPZFPTMSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC(=O)[C@H]1O[C@]1(C)CCOC	84324605	537911849	/nfs/dbraw/zinc/91/18/49/537911849.db2.gz	GHRPONYCJOCFPD-VXNVDRBHSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC(=O)[C@H]1O[C@]1(CC)COC	84324769	537911965	/nfs/dbraw/zinc/91/19/65/537911965.db2.gz	DISPZJHPLNNOLH-VXNVDRBHSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]1(CC)COC	84324765	537912004	/nfs/dbraw/zinc/91/20/04/537912004.db2.gz	DISPZJHPLNNOLH-IONNQARKSA-N	0	0	188.223	0.744	10	30		ACEERN
C[C@@H](CCC#N)n1ncc(N)n1	725250474	537912036	/nfs/dbraw/zinc/91/20/36/537912036.db2.gz	JZSLDPBFJLCYNS-LURJTMIESA-N	0	0	165.200	0.725	10	30		ACEERN
N#CC1(Cn2cc(N)nn2)CCCC1	725249975	537912124	/nfs/dbraw/zinc/91/21/24/537912124.db2.gz	SOCWTJCULWFACF-UHFFFAOYSA-N	0	0	191.238	0.944	10	30		ACEERN
N#CC1(Cn2ncc(N)n2)CCCC1	725250317	537912206	/nfs/dbraw/zinc/91/22/06/537912206.db2.gz	GVIADBQLCHOQJC-UHFFFAOYSA-N	0	0	191.238	0.944	10	30		ACEERN
N#Cc1ccc(Cn2ncc(N)n2)cc1	725250215	537912349	/nfs/dbraw/zinc/91/23/49/537912349.db2.gz	BGIFPGICPKZDMQ-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
N#Cc1ccnc(Cn2ccc(N)n2)c1	725250041	537912499	/nfs/dbraw/zinc/91/24/99/537912499.db2.gz	UXRSZBHMBRTQMG-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CC(C)(C#N)Cn1ncc(N)n1	725250210	537912529	/nfs/dbraw/zinc/91/25/29/537912529.db2.gz	BCGRHAXMAUWCJV-UHFFFAOYSA-N	0	0	165.200	0.410	10	30		ACEERN
N#Cc1ccccc1Cn1cc(N)nn1	725250366	537912770	/nfs/dbraw/zinc/91/27/70/537912770.db2.gz	CQORZFARFKXVMU-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
COCC[C@]1(C)O[C@]1(C)C(=O)OC	85658072	537913160	/nfs/dbraw/zinc/91/31/60/537913160.db2.gz	MZJBGNAYMPWSKF-DTWKUNHWSA-N	0	0	188.223	0.744	10	30		ACEERN
COCC[C@@]1(C)O[C@]1(C)C(=O)OC	85658074	537913363	/nfs/dbraw/zinc/91/33/63/537913363.db2.gz	MZJBGNAYMPWSKF-RKDXNWHRSA-N	0	0	188.223	0.744	10	30		ACEERN
CC[C@]1(COC)O[C@@]1(C)C(=O)OC	85657865	537913515	/nfs/dbraw/zinc/91/35/15/537913515.db2.gz	GIBVZOXLSAZKJP-DTWKUNHWSA-N	0	0	188.223	0.744	10	30		ACEERN
N#CCCCCn1cc(N)nn1	725250767	537913573	/nfs/dbraw/zinc/91/35/73/537913573.db2.gz	RAHBSRBIZVUZTE-UHFFFAOYSA-N	0	0	165.200	0.554	10	30		ACEERN
CC[C@@]1(COC)O[C@]1(C)C(=O)OC	85657861	537913792	/nfs/dbraw/zinc/91/37/92/537913792.db2.gz	GIBVZOXLSAZKJP-BDAKNGLRSA-N	0	0	188.223	0.744	10	30		ACEERN
N#Cc1cccc(Cn2ncc(N)n2)c1	725251045	537914032	/nfs/dbraw/zinc/91/40/32/537914032.db2.gz	WCEHWZZCNRXYLA-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
COCC[C@@]1(C)O[C@@]1(C)C(=O)OC	85658076	537914074	/nfs/dbraw/zinc/91/40/74/537914074.db2.gz	MZJBGNAYMPWSKF-BDAKNGLRSA-N	0	0	188.223	0.744	10	30		ACEERN
CC(C)(C#N)CCn1cc(N)nn1	725250731	537914657	/nfs/dbraw/zinc/91/46/57/537914657.db2.gz	LIVJCFOVPHGPHY-UHFFFAOYSA-N	0	0	179.227	0.800	10	30		ACEERN
N#Cc1cccc(Cn2cc(N)nn2)c1	725251077	537914678	/nfs/dbraw/zinc/91/46/78/537914678.db2.gz	UZGGPSVJWZSJHA-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CC[C@]1(COC)O[C@]1(C)C(=O)OC	85657862	537914863	/nfs/dbraw/zinc/91/48/63/537914863.db2.gz	GIBVZOXLSAZKJP-RKDXNWHRSA-N	0	0	188.223	0.744	10	30		ACEERN
CC[C@@]1(COC)O[C@@]1(C)C(=O)OC	85657864	537915269	/nfs/dbraw/zinc/91/52/69/537915269.db2.gz	GIBVZOXLSAZKJP-IUCAKERBSA-N	0	0	188.223	0.744	10	30		ACEERN
N#Cc1ccc(Cn2cc(N)nn2)cc1	725251228	537915478	/nfs/dbraw/zinc/91/54/78/537915478.db2.gz	ZRVFFVCYTVHQOD-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
COCC[C@]1(C)O[C@@]1(C)C(=O)OC	85658075	537915481	/nfs/dbraw/zinc/91/54/81/537915481.db2.gz	MZJBGNAYMPWSKF-IUCAKERBSA-N	0	0	188.223	0.744	10	30		ACEERN
Cn1cc(-c2cc(CS)no2)nn1	725252784	537915595	/nfs/dbraw/zinc/91/55/95/537915595.db2.gz	QCKLJMWNLDIMBC-UHFFFAOYSA-N	0	0	196.235	0.900	10	30		ACEERN
N#CC1(Cn2ncc(N)n2)CC1	725250818	537915951	/nfs/dbraw/zinc/91/59/51/537915951.db2.gz	SHGJCPDYGZLNPG-UHFFFAOYSA-N	0	0	163.184	0.164	10	30		ACEERN
N#Cc1c(O)nc2sccn12	725255237	537917558	/nfs/dbraw/zinc/91/75/58/537917558.db2.gz	WWGSPYLIPRBXLX-UHFFFAOYSA-N	0	0	165.177	0.973	10	30		ACEERN
O=CC1=C(O)C2(CCCC2)OC1	725257622	537920802	/nfs/dbraw/zinc/92/08/02/537920802.db2.gz	SWXQTRCERMABNQ-SSDOTTSWSA-N	0	0	168.192	0.714	10	30		ACEERN
O=CC1=C(O)C2(CCCC2)OC1	725257623	537920872	/nfs/dbraw/zinc/92/08/72/537920872.db2.gz	SWXQTRCERMABNQ-ZETCQYMHSA-N	0	0	168.192	0.714	10	30		ACEERN
C[C@H]1CCc2nc(N)c(C#N)n2C1	725258979	537924493	/nfs/dbraw/zinc/92/44/93/537924493.db2.gz	LFTOGJBBYICORT-LURJTMIESA-N	0	0	176.223	0.919	10	30		ACEERN
C[C@@H]1CCc2nc(N)c(C#N)n2C1	725258981	537926085	/nfs/dbraw/zinc/92/60/85/537926085.db2.gz	LFTOGJBBYICORT-ZCFIWIBFSA-N	0	0	176.223	0.919	10	30		ACEERN
N#C/N=C/N=S1(=O)CCCC1	725260610	537927392	/nfs/dbraw/zinc/92/73/92/537927392.db2.gz	VYDCBDRLGQCAKK-SOFGYWHQSA-N	0	0	171.225	0.758	10	30		ACEERN
CC12CC(C=O)(CO1)C2	725262433	537930199	/nfs/dbraw/zinc/93/01/99/537930199.db2.gz	ABSRPJCTVFTGML-UHFFFAOYSA-N	0	0	126.155	0.754	10	30		ACEERN
CCCn1cc(CC#N)nn1	725272895	537937708	/nfs/dbraw/zinc/93/77/08/537937708.db2.gz	ONXYVVOBJYFESJ-UHFFFAOYSA-N	0	0	150.185	0.754	10	30		ACEERN
COC[C@]1(C(C)C)O[C@H]1C(=O)OC	87500555	537939185	/nfs/dbraw/zinc/93/91/85/537939185.db2.gz	ANBRNEMHFXMPDJ-IONNQARKSA-N	0	0	188.223	0.599	10	30		ACEERN
COC[C@]1(C2CC2)O[C@@H]1C(=O)OC	87500576	537939205	/nfs/dbraw/zinc/93/92/05/537939205.db2.gz	IBIBGEUHPVKZBM-VXNVDRBHSA-N	0	0	186.207	0.353	10	30		ACEERN
COC[C@]1(C2CC2)O[C@H]1C(=O)OC	87500569	537939289	/nfs/dbraw/zinc/93/92/89/537939289.db2.gz	IBIBGEUHPVKZBM-IONNQARKSA-N	0	0	186.207	0.353	10	30		ACEERN
COC[C@@]1(C(C)C)O[C@@H]1C(=O)OC	87500563	537939415	/nfs/dbraw/zinc/93/94/15/537939415.db2.gz	ANBRNEMHFXMPDJ-APPZFPTMSA-N	0	0	188.223	0.599	10	30		ACEERN
COC[C@]1(C(C)C)O[C@@H]1C(=O)OC	87500560	537939783	/nfs/dbraw/zinc/93/97/83/537939783.db2.gz	ANBRNEMHFXMPDJ-VXNVDRBHSA-N	0	0	188.223	0.599	10	30		ACEERN
COC[C@@]1(C2CC2)O[C@H]1C(=O)OC	87500566	537939986	/nfs/dbraw/zinc/93/99/86/537939986.db2.gz	IBIBGEUHPVKZBM-CBAPKCEASA-N	0	0	186.207	0.353	10	30		ACEERN
COC[C@@]1(C(C)C)O[C@H]1C(=O)OC	87500557	537940015	/nfs/dbraw/zinc/94/00/15/537940015.db2.gz	ANBRNEMHFXMPDJ-CBAPKCEASA-N	0	0	188.223	0.599	10	30		ACEERN
COC[C@@]1(C2CC2)O[C@@H]1C(=O)OC	87500573	537940077	/nfs/dbraw/zinc/94/00/77/537940077.db2.gz	IBIBGEUHPVKZBM-APPZFPTMSA-N	0	0	186.207	0.353	10	30		ACEERN
C=CCCS(=O)(=O)NC(C)C	96658707	537945603	/nfs/dbraw/zinc/94/56/03/537945603.db2.gz	CXRCLBJKVYMUJC-UHFFFAOYSA-N	0	0	177.269	0.890	10	30		ACEERN
C=CC[C@H](CO)NC(C)=O	104629962	537954787	/nfs/dbraw/zinc/95/47/87/537954787.db2.gz	ZPJDELXKJYBZJC-SSDOTTSWSA-N	0	0	143.186	0.060	10	30		ACEERN
C=CCCCNC(=O)NC	104705358	537955207	/nfs/dbraw/zinc/95/52/07/537955207.db2.gz	UOGGQIFQWUKPIA-UHFFFAOYSA-N	0	0	142.202	0.882	10	30		ACEERN
C=CCCN(C)C(=O)NC	104707010	537955437	/nfs/dbraw/zinc/95/54/37/537955437.db2.gz	FEDNBQRDDUHJTB-UHFFFAOYSA-N	0	0	142.202	0.834	10	30		ACEERN
C=C(C)CNC(=O)N(C)C	104713608	537955755	/nfs/dbraw/zinc/95/57/55/537955755.db2.gz	AGOBFWSZRIBVRL-UHFFFAOYSA-N	0	0	142.202	0.834	10	30		ACEERN
CN(C)/C=C/C(=O)c1cn(C)nn1	113323698	537968056	/nfs/dbraw/zinc/96/80/56/537968056.db2.gz	ISPKZXCTHXUZLY-SNAWJCMRSA-N	0	0	180.211	0.073	10	30		ACEERN
C#Cc1c[nH]c(C)n1	114786832	537968360	/nfs/dbraw/zinc/96/83/60/537968360.db2.gz	PQLPNFNMYKSZGW-UHFFFAOYSA-N	0	0	106.128	0.699	10	30		ACEERN
C=CCC(=O)[C@H]1COCCN1	124166569	537976446	/nfs/dbraw/zinc/97/64/46/537976446.db2.gz	VFLVLNSLVOTBBV-SSDOTTSWSA-N	0	0	155.197	0.120	10	30		ACEERN
C=CCC(=O)[C@@H]1COCCN1	124166371	537976800	/nfs/dbraw/zinc/97/68/00/537976800.db2.gz	VFLVLNSLVOTBBV-ZETCQYMHSA-N	0	0	155.197	0.120	10	30		ACEERN
C=C(C)C[C@H]([NH3+])CC(=O)[O-]	137277667	537988909	/nfs/dbraw/zinc/98/89/09/537988909.db2.gz	FIYICGKHSIPFON-LURJTMIESA-N	0	0	143.186	0.755	10	30		ACEERN
Cc1nc(C#CCO)ccc1F	139504699	537990112	/nfs/dbraw/zinc/99/01/12/537990112.db2.gz	CPSRLAWODGNAFJ-UHFFFAOYSA-N	0	0	165.167	0.873	10	30		ACEERN
C=C(C)C[C@@H]([NH3+])CC(=O)[O-]	137277720	537990813	/nfs/dbraw/zinc/99/08/13/537990813.db2.gz	FIYICGKHSIPFON-ZCFIWIBFSA-N	0	0	143.186	0.755	10	30		ACEERN
C=CCNC(=O)N(C)CC=C	146243440	537999162	/nfs/dbraw/zinc/99/91/62/537999162.db2.gz	FIGXDMXRWNZRCO-UHFFFAOYSA-N	0	0	154.213	1.000	10	30		ACEERN
N#CCCCC[S@](N)=O	146899794	537999321	/nfs/dbraw/zinc/99/93/21/537999321.db2.gz	JZYPOAYMQWIAQQ-VIFPVBQESA-N	0	0	146.215	0.303	10	30		ACEERN
N#CCCCC[S@@](N)=O	146899571	537999651	/nfs/dbraw/zinc/99/96/51/537999651.db2.gz	JZYPOAYMQWIAQQ-SECBINFHSA-N	0	0	146.215	0.303	10	30		ACEERN
C#CCCOCCOC	147012881	538000705	/nfs/dbraw/zinc/00/07/05/538000705.db2.gz	XTUAFUDBFBKUEW-UHFFFAOYSA-N	0	0	128.171	0.673	10	30		ACEERN
C#Cc1coc(C)n1	148114980	538004017	/nfs/dbraw/zinc/00/40/17/538004017.db2.gz	PMMMVQCLDPEHFI-UHFFFAOYSA-N	0	0	107.112	0.964	10	30		ACEERN
C#Cc1nc2cccnc2n1C	149849669	538010441	/nfs/dbraw/zinc/01/04/41/538010441.db2.gz	SKDJZALOEJLQNS-UHFFFAOYSA-N	0	0	157.176	0.950	10	30		ACEERN
C=CCCC(=O)NC1(CO)CC1	159908064	538040569	/nfs/dbraw/zinc/04/05/69/538040569.db2.gz	KRPSOIFCSOSDQG-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
C=C(C)CNS(=O)(=O)CCC	160351722	538044253	/nfs/dbraw/zinc/04/42/53/538044253.db2.gz	CBVBZEIFIAGNLC-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](C)OC	160408680	538045900	/nfs/dbraw/zinc/04/59/00/538045900.db2.gz	DSRMMPMJKJHHPF-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C(C)CNC(=O)[C@H](C)OC	160408545	538046715	/nfs/dbraw/zinc/04/67/15/538046715.db2.gz	DSRMMPMJKJHHPF-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C(C)CN(C)S(C)(=O)=O	161487645	538059222	/nfs/dbraw/zinc/05/92/22/538059222.db2.gz	BRFNJEYJYSDMFI-UHFFFAOYSA-N	0	0	163.242	0.454	10	30		ACEERN
CC#CCCNC(=O)c1ccnnc1	163343461	538082472	/nfs/dbraw/zinc/08/24/72/538082472.db2.gz	RCGYMLRVQNXCIU-UHFFFAOYSA-N	0	0	189.218	0.620	10	30		ACEERN
CC#CCCN1C(=O)[C@H]2C[C@H]2C1=O	164968327	538150719	/nfs/dbraw/zinc/15/07/19/538150719.db2.gz	DJXACPLRBFXKBJ-OCAPTIKFSA-N	0	0	177.203	0.405	10	30		ACEERN
C=CCN(CC(F)(F)F)C(=O)CO	167892676	538175221	/nfs/dbraw/zinc/17/52/21/538175221.db2.gz	QFLBDPZMLQMBAV-UHFFFAOYSA-N	0	0	197.156	0.556	10	30		ACEERN
C#Cc1cnco1	168824851	538178507	/nfs/dbraw/zinc/17/85/07/538178507.db2.gz	NWYZPPNCZZBNGE-UHFFFAOYSA-N	0	0	93.085	0.656	10	30		ACEERN
C=CCS(=O)(=O)N(C)CC	169219251	538180346	/nfs/dbraw/zinc/18/03/46/538180346.db2.gz	KZBWMXMORWXUOJ-UHFFFAOYSA-N	0	0	163.242	0.454	10	30		ACEERN
C=CCOCCNC(=O)NC	212424952	538189950	/nfs/dbraw/zinc/18/99/50/538189950.db2.gz	QXBWFDUUXNEZJK-UHFFFAOYSA-N	0	0	158.201	0.118	10	30		ACEERN
C#CCCCCCS(N)(=O)=O	217651726	538192345	/nfs/dbraw/zinc/19/23/45/538192345.db2.gz	FILKOYJQYAZQCK-UHFFFAOYSA-N	0	0	175.253	0.469	10	30		ACEERN
C#Cc1cc(CC)[nH]n1	220274399	538195478	/nfs/dbraw/zinc/19/54/78/538195478.db2.gz	USPCZNQHPWKTFW-UHFFFAOYSA-N	0	0	120.155	0.953	10	30		ACEERN
C#Cc1n[nH]cc1C	221041458	538196834	/nfs/dbraw/zinc/19/68/34/538196834.db2.gz	GCQAVSDYNMKHBL-UHFFFAOYSA-N	0	0	106.128	0.699	10	30		ACEERN
C#Cc1cc(C)on1	221033828	538196804	/nfs/dbraw/zinc/19/68/04/538196804.db2.gz	HHQOAUBZNRGZNP-UHFFFAOYSA-N	0	0	107.112	0.964	10	30		ACEERN
C#C[C@@H]1CCS(=O)(=O)C1	223072541	538197716	/nfs/dbraw/zinc/19/77/16/538197716.db2.gz	UWJGDJPQFFTFKN-ZCFIWIBFSA-N	0	0	144.195	0.054	10	30		ACEERN
C#C[C@H]1CCS(=O)(=O)C1	223072599	538197752	/nfs/dbraw/zinc/19/77/52/538197752.db2.gz	UWJGDJPQFFTFKN-LURJTMIESA-N	0	0	144.195	0.054	10	30		ACEERN
SCc1ncno1	226251405	538198860	/nfs/dbraw/zinc/19/88/60/538198860.db2.gz	KIAZPLCFWKBGOR-UHFFFAOYSA-N	0	0	116.145	0.499	10	30		ACEERN
CCOC[C@@]1(C)O[C@H]1C(=O)OC	230081209	538201060	/nfs/dbraw/zinc/20/10/60/538201060.db2.gz	JKQUEGNLQSUGML-POYBYMJQSA-N	0	0	174.196	0.353	10	30		ACEERN
CCOC[C@]1(C)O[C@]1(C)C(=O)OC	230081244	538201290	/nfs/dbraw/zinc/20/12/90/538201290.db2.gz	LETYZNMFAMESPY-DTWKUNHWSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@@]1(C)O[C@]1(C)C(=O)OC	230081241	538201361	/nfs/dbraw/zinc/20/13/61/538201361.db2.gz	LETYZNMFAMESPY-RKDXNWHRSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@]1(C)O[C@@]1(C)C(=O)OC	230081238	538201610	/nfs/dbraw/zinc/20/16/10/538201610.db2.gz	LETYZNMFAMESPY-IUCAKERBSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@@]1(C)O[C@@]1(C)C(=O)OC	230081236	538201698	/nfs/dbraw/zinc/20/16/98/538201698.db2.gz	LETYZNMFAMESPY-BDAKNGLRSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@]1(C)O[C@@H]1C(=O)OCC	230081219	538201741	/nfs/dbraw/zinc/20/17/41/538201741.db2.gz	KQXRBNQHODMNAR-APPZFPTMSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@]1(C)O[C@H]1C(=O)OC	230081213	538201825	/nfs/dbraw/zinc/20/18/25/538201825.db2.gz	JKQUEGNLQSUGML-XPUUQOCRSA-N	0	0	174.196	0.353	10	30		ACEERN
CCOC[C@@]1(C)O[C@H]1C(=O)OCC	230081223	538202391	/nfs/dbraw/zinc/20/23/91/538202391.db2.gz	KQXRBNQHODMNAR-IONNQARKSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@@]1(C)O[C@@H]1C(=O)OCC	230081216	538202527	/nfs/dbraw/zinc/20/25/27/538202527.db2.gz	KQXRBNQHODMNAR-VXNVDRBHSA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@]1(C)O[C@@H]1C(=O)OC	230081204	538202533	/nfs/dbraw/zinc/20/25/33/538202533.db2.gz	JKQUEGNLQSUGML-SVRRBLITSA-N	0	0	174.196	0.353	10	30		ACEERN
C=CCCOCCNC(C)=O	229926515	538202585	/nfs/dbraw/zinc/20/25/85/538202585.db2.gz	AALAZCKPWGHKOM-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
CCOC[C@]1(C)O[C@H]1C(=O)OCC	230081225	538202797	/nfs/dbraw/zinc/20/27/97/538202797.db2.gz	KQXRBNQHODMNAR-CBAPKCEASA-N	0	0	188.223	0.744	10	30		ACEERN
CCOC[C@@]1(C)O[C@@H]1C(=O)OC	230081202	538202804	/nfs/dbraw/zinc/20/28/04/538202804.db2.gz	JKQUEGNLQSUGML-HTRCEHHLSA-N	0	0	174.196	0.353	10	30		ACEERN
CC#CCCNC(=O)C(C)(C)OC	230656325	538211758	/nfs/dbraw/zinc/21/17/58/538211758.db2.gz	IPLBDABALMEQHV-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
CC#CCNC(=O)C(C)(C)OC	230511195	538211952	/nfs/dbraw/zinc/21/19/52/538211952.db2.gz	RANASSFXJBREOC-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=C(C)CNC(=O)c1ccn(C)n1	230954672	538216440	/nfs/dbraw/zinc/21/64/40/538216440.db2.gz	FUBMMRYGRQQWOQ-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
C=CCN(C)C(=O)COCCOC	230936037	538218223	/nfs/dbraw/zinc/21/82/23/538218223.db2.gz	BYJYHKYHVBJOAH-UHFFFAOYSA-N	0	0	187.239	0.294	10	30		ACEERN
C=CCN(C)C(=O)C(C)(C)O	234267724	538237387	/nfs/dbraw/zinc/23/73/87/538237387.db2.gz	DWFFVQHNWVYELQ-UHFFFAOYSA-N	0	0	157.213	0.402	10	30		ACEERN
C=CCN(CCOC)C(=O)COC	234631105	538238681	/nfs/dbraw/zinc/23/86/81/538238681.db2.gz	ABWIIFPGMWHTNX-UHFFFAOYSA-N	0	0	187.239	0.294	10	30		ACEERN
C=C(C)CN(C)C(=O)C(C)(C)O	234284421	538239054	/nfs/dbraw/zinc/23/90/54/538239054.db2.gz	DWVHSDZEXDGMGJ-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=C(C)[C@H](CO)N1CCOCC1	238138655	538249955	/nfs/dbraw/zinc/24/99/55/538249955.db2.gz	VYEPJCCHQWJGOZ-VIFPVBQESA-N	0	0	171.240	0.256	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCOCC1	238112697	538250573	/nfs/dbraw/zinc/25/05/73/538250573.db2.gz	VYEPJCCHQWJGOZ-SECBINFHSA-N	0	0	171.240	0.256	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]1(C)[C@H](C)OC	252970512	538283138	/nfs/dbraw/zinc/28/31/38/538283138.db2.gz	ZQOWTSIWXUYGMP-HAFWLYHUSA-N	0	0	174.196	0.352	10	30		ACEERN
COC(=O)[C@@H]1O[C@]1(C)[C@H](C)OC	252970513	538283440	/nfs/dbraw/zinc/28/34/40/538283440.db2.gz	ZQOWTSIWXUYGMP-VMHSAVOQSA-N	0	0	174.196	0.352	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]1(C)[C@H](C)OC	252936762	538284611	/nfs/dbraw/zinc/28/46/11/538284611.db2.gz	GIRZHJPELZHONM-ZKWXMUAHSA-N	0	0	188.223	0.742	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]1(C)[C@H](C)OC	252936761	538285060	/nfs/dbraw/zinc/28/50/60/538285060.db2.gz	GIRZHJPELZHONM-ACLDMZEESA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)C#C[C@@H]1CCCN1C	257998640	538287593	/nfs/dbraw/zinc/28/75/93/538287593.db2.gz	AFAXHJNDXGSCQO-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
O=C([O-])C#C[C@H]1CCCC[NH2+]1	258342877	538287911	/nfs/dbraw/zinc/28/79/11/538287911.db2.gz	XXMSBLYDNDPUNL-SSDOTTSWSA-N	0	0	153.181	0.217	10	30		ACEERN
COC(=O)C#C[C@@H]1CCCCN1C	258329514	538288005	/nfs/dbraw/zinc/28/80/05/538288005.db2.gz	WXZMEOKWWOPBLU-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
COC(=O)C#C[C@H]1CCCCN1C	258329510	538288482	/nfs/dbraw/zinc/28/84/82/538288482.db2.gz	WXZMEOKWWOPBLU-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
COC(=O)C#C[C@H]1CCCN1C	257998638	538288764	/nfs/dbraw/zinc/28/87/64/538288764.db2.gz	AFAXHJNDXGSCQO-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
O=C([O-])C#C[C@@H]1CCCC[NH2+]1	258342879	538289197	/nfs/dbraw/zinc/28/91/97/538289197.db2.gz	XXMSBLYDNDPUNL-ZETCQYMHSA-N	0	0	153.181	0.217	10	30		ACEERN
COC(=O)[C@H]1O[C@@]1(C)C(C)(C)OC	301020629	538296692	/nfs/dbraw/zinc/29/66/92/538296692.db2.gz	PWZFLMAFOGNZAH-HZGVNTEJSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@@H]1O[C@]1(C)C(C)(C)OC	301020632	538296789	/nfs/dbraw/zinc/29/67/89/538296789.db2.gz	PWZFLMAFOGNZAH-RCOVLWMOSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]1(C)C(C)(C)OC	301020630	538297866	/nfs/dbraw/zinc/29/78/66/538297866.db2.gz	PWZFLMAFOGNZAH-IMTBSYHQSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@H]1O[C@]1(C)C(C)(C)OC	301020631	538298580	/nfs/dbraw/zinc/29/85/80/538298580.db2.gz	PWZFLMAFOGNZAH-MUWHJKNJSA-N	0	0	188.223	0.742	10	30		ACEERN
CC#CCn1nc(COC)oc1=O	306151024	538299506	/nfs/dbraw/zinc/29/95/06/538299506.db2.gz	GGCBNEMKOWZTDG-UHFFFAOYSA-N	0	0	182.179	0.006	10	30		ACEERN
C/C=C1/COCCC1=O	306163529	538299511	/nfs/dbraw/zinc/29/95/11/538299511.db2.gz	ADWCZPSENHHORZ-KXFIGUGUSA-N	0	0	126.155	0.922	10	30		ACEERN
COCC#CCSc1nncn1C	306151121	538299646	/nfs/dbraw/zinc/29/96/46/538299646.db2.gz	GSAWNJVFLXRBKQ-UHFFFAOYSA-N	0	0	197.263	0.557	10	30		ACEERN
COC(=O)[C@H]1CCC(O)=C(C=O)C1	306305873	538302216	/nfs/dbraw/zinc/30/22/16/538302216.db2.gz	RXBDNOJLOZCOEN-BQBZGAKWSA-N	0	0	184.191	0.344	10	30		ACEERN
COC(=O)[C@@H]1CCC(O)=C(C=O)C1	306305875	538302512	/nfs/dbraw/zinc/30/25/12/538302512.db2.gz	RXBDNOJLOZCOEN-RNFRBKRXSA-N	0	0	184.191	0.344	10	30		ACEERN
COC(=O)[C@@H]1CCC(O)=C(C=O)C1	306305876	538302612	/nfs/dbraw/zinc/30/26/12/538302612.db2.gz	RXBDNOJLOZCOEN-RQJHMYQMSA-N	0	0	184.191	0.344	10	30		ACEERN
COC(=O)[C@H]1CCC(O)=C(C=O)C1	306305874	538302691	/nfs/dbraw/zinc/30/26/91/538302691.db2.gz	RXBDNOJLOZCOEN-NKWVEPMBSA-N	0	0	184.191	0.344	10	30		ACEERN
CC#CCNC(=O)NC[C@@H]1C[C@H]1C	306440728	538305236	/nfs/dbraw/zinc/30/52/36/538305236.db2.gz	KSCNKEXFJXFEKB-BDAKNGLRSA-N	0	0	180.251	0.965	10	30		ACEERN
CC#CCNC(=O)NC[C@H]1C[C@@H]1C	306440731	538305286	/nfs/dbraw/zinc/30/52/86/538305286.db2.gz	KSCNKEXFJXFEKB-DTWKUNHWSA-N	0	0	180.251	0.965	10	30		ACEERN
CC#CCNC(=O)NC[C@@H]1C[C@@H]1C	306440733	538305293	/nfs/dbraw/zinc/30/52/93/538305293.db2.gz	KSCNKEXFJXFEKB-IUCAKERBSA-N	0	0	180.251	0.965	10	30		ACEERN
CC#CCNC(=O)NC[C@H]1C[C@H]1C	306440735	538305320	/nfs/dbraw/zinc/30/53/20/538305320.db2.gz	KSCNKEXFJXFEKB-RKDXNWHRSA-N	0	0	180.251	0.965	10	30		ACEERN
C#CCN(CC)CC(F)(F)CN	308073045	538320442	/nfs/dbraw/zinc/32/04/42/538320442.db2.gz	CGLDCAIULPJYKK-UHFFFAOYSA-N	0	0	176.210	0.536	10	30		ACEERN
C#CCN(CC=C)CC(F)(F)CN	308320208	538322387	/nfs/dbraw/zinc/32/23/87/538322387.db2.gz	APUXXDWZRFOGSM-UHFFFAOYSA-N	0	0	188.221	0.702	10	30		ACEERN
Cc1cc(N)nn1CCO[C@@H](C)C#N	308516463	538322982	/nfs/dbraw/zinc/32/29/82/538322982.db2.gz	FLGZOLLPUOJARA-QMMMGPOBSA-N	0	0	194.238	0.702	10	30		ACEERN
Cc1cc(N)nn1CCO[C@H](C)C#N	308516460	538323303	/nfs/dbraw/zinc/32/33/03/538323303.db2.gz	FLGZOLLPUOJARA-MRVPVSSYSA-N	0	0	194.238	0.702	10	30		ACEERN
C=CCNC(=O)N[C@H](C)c1cn[nH]c1	328091658	538324681	/nfs/dbraw/zinc/32/46/81/538324681.db2.gz	UPTXQWLWDPLXNE-SSDOTTSWSA-N	0	0	194.238	0.956	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H]1CCO	327887583	538325179	/nfs/dbraw/zinc/32/51/79/538325179.db2.gz	MVXIUXRUHIFHBR-SECBINFHSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)NC[C@H]1CC[C@H](O)C1	327646240	538325410	/nfs/dbraw/zinc/32/54/10/538325410.db2.gz	SIFXSYVAAXGOCW-IUCAKERBSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)NC[C@@H]1CC[C@@H](O)C1	327646241	538325729	/nfs/dbraw/zinc/32/57/29/538325729.db2.gz	SIFXSYVAAXGOCW-RKDXNWHRSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)NC1(CO)CCCC1	328046306	538325740	/nfs/dbraw/zinc/32/57/40/538325740.db2.gz	OIZPNMBTVTYWMR-UHFFFAOYSA-N	0	0	198.266	0.777	10	30		ACEERN
C=CCNC(=O)NC[C@@H]1CC[C@H](O)C1	327646238	538325798	/nfs/dbraw/zinc/32/57/98/538325798.db2.gz	SIFXSYVAAXGOCW-BDAKNGLRSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ccn[nH]1	321212462	538325930	/nfs/dbraw/zinc/32/59/30/538325930.db2.gz	IZDUGAMUGVIZKM-ZETCQYMHSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H]1CCO	327887584	538325990	/nfs/dbraw/zinc/32/59/90/538325990.db2.gz	MVXIUXRUHIFHBR-VIFPVBQESA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](CCO)C1	327626673	538326315	/nfs/dbraw/zinc/32/63/15/538326315.db2.gz	ODQDWBCBSMQEOL-SECBINFHSA-N	0	0	198.266	0.586	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](CCO)C1	327626674	538326378	/nfs/dbraw/zinc/32/63/78/538326378.db2.gz	ODQDWBCBSMQEOL-VIFPVBQESA-N	0	0	198.266	0.586	10	30		ACEERN
C=CCNC(=O)NC[C@H]1CC[C@@H](O)C1	327646239	538326385	/nfs/dbraw/zinc/32/63/85/538326385.db2.gz	SIFXSYVAAXGOCW-DTWKUNHWSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)N(CCO)C1CCC1	327657496	538326550	/nfs/dbraw/zinc/32/65/50/538326550.db2.gz	VWOLDCURFXHAKK-UHFFFAOYSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1cnc[nH]1	321252820	538326576	/nfs/dbraw/zinc/32/65/76/538326576.db2.gz	QQMIAZZNYJHPCX-SSDOTTSWSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ccco1	321283419	538326659	/nfs/dbraw/zinc/32/66/59/538326659.db2.gz	WQQBJFHAERYMTN-QMMMGPOBSA-N	0	0	195.218	0.946	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ccc[nH]1	321251133	538326675	/nfs/dbraw/zinc/32/66/75/538326675.db2.gz	QIBQQPXGBXBCFB-QMMMGPOBSA-N	0	0	194.234	0.682	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ccco1	321283417	538326747	/nfs/dbraw/zinc/32/67/47/538326747.db2.gz	WQQBJFHAERYMTN-MRVPVSSYSA-N	0	0	195.218	0.946	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ccc[nH]1	321251132	538326758	/nfs/dbraw/zinc/32/67/58/538326758.db2.gz	QIBQQPXGBXBCFB-MRVPVSSYSA-N	0	0	194.234	0.682	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ccn[nH]1	321212461	538326819	/nfs/dbraw/zinc/32/68/19/538326819.db2.gz	IZDUGAMUGVIZKM-SSDOTTSWSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1cnc[nH]1	321252822	538327013	/nfs/dbraw/zinc/32/70/13/538327013.db2.gz	QQMIAZZNYJHPCX-ZETCQYMHSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)c1cn[nH]c1	328091660	538327254	/nfs/dbraw/zinc/32/72/54/538327254.db2.gz	UPTXQWLWDPLXNE-ZETCQYMHSA-N	0	0	194.238	0.956	10	30		ACEERN
C=CCCN1C[C@H](F)C[C@H]1C(N)=O	378670046	538332569	/nfs/dbraw/zinc/33/25/69/538332569.db2.gz	JHYJZEKGUJEGAI-SFYZADRCSA-N	0	0	186.230	0.460	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@@H]1C[C@H]1C	378686421	538333670	/nfs/dbraw/zinc/33/36/70/538333670.db2.gz	FEJQPGCIWFVDGH-NQMVMOMDSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C	378684208	538333853	/nfs/dbraw/zinc/33/38/53/538333853.db2.gz	DGRJHDJNAWNCCV-CIUDSAMLSA-N	0	0	183.251	0.696	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H]1C[C@@H]1C	378684211	538334628	/nfs/dbraw/zinc/33/46/28/538334628.db2.gz	DGRJHDJNAWNCCV-YIZRAAEISA-N	0	0	183.251	0.696	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1C[C@H]1C	378788380	538335629	/nfs/dbraw/zinc/33/56/29/538335629.db2.gz	MHNUSWMOEZHKKS-RKDXNWHRSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCN(C)S(=O)(=O)CCOC	379324983	538344162	/nfs/dbraw/zinc/34/41/62/538344162.db2.gz	AITSOTUZZKRXGA-UHFFFAOYSA-N	0	0	193.268	0.080	10	30		ACEERN
C=CCCN(C)c1nnnn1C	379325544	538348685	/nfs/dbraw/zinc/34/86/85/538348685.db2.gz	CUUWUKSTWLLGLY-UHFFFAOYSA-N	0	0	167.216	0.222	10	30		ACEERN
C=CCOCCNS(=O)(=O)CC	379326843	538348829	/nfs/dbraw/zinc/34/88/29/538348829.db2.gz	AXZSSTGLRZYMOT-UHFFFAOYSA-N	0	0	193.268	0.128	10	30		ACEERN
C=CCSc1nnc(CO)n1C	379328656	538349182	/nfs/dbraw/zinc/34/91/82/538349182.db2.gz	QOIBOHFXARHVRB-UHFFFAOYSA-N	0	0	185.252	0.586	10	30		ACEERN
C=C[C@](C)(CCOC)C(=O)NC	379331472	538350057	/nfs/dbraw/zinc/35/00/57/538350057.db2.gz	DGFLKRQCKSJUCR-SECBINFHSA-N	0	0	171.240	0.961	10	30		ACEERN
C=CCCCN1CC(=O)N(C)C1	379330516	538350185	/nfs/dbraw/zinc/35/01/85/538350185.db2.gz	BMEQZHRVUPQXPH-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C=CCCCN(C)S(=O)(=O)NC	379329464	538351010	/nfs/dbraw/zinc/35/10/10/538351010.db2.gz	UWJPHLCPQWAWRT-UHFFFAOYSA-N	0	0	192.284	0.349	10	30		ACEERN
C=CCN(C)C(=O)COC(F)F	379332426	538351875	/nfs/dbraw/zinc/35/18/75/538351875.db2.gz	HPZGYYQKXKXCMH-UHFFFAOYSA-N	0	0	179.166	0.870	10	30		ACEERN
C=CCN(C)S(=O)(=O)CC1CC1	379329688	538352264	/nfs/dbraw/zinc/35/22/64/538352264.db2.gz	VVJNIRPIDXJGTN-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
C=C[C@@](C)(CCOC)C(=O)NC	379331473	538352526	/nfs/dbraw/zinc/35/25/26/538352526.db2.gz	DGFLKRQCKSJUCR-VIFPVBQESA-N	0	0	171.240	0.961	10	30		ACEERN
C=CCOCCNC(=O)NC(C)C	379352464	538357985	/nfs/dbraw/zinc/35/79/85/538357985.db2.gz	BMCLCGGJZJDPLU-UHFFFAOYSA-N	0	0	186.255	0.897	10	30		ACEERN
C=CCOCCNC(=O)C(C)(C)O	379347519	538358018	/nfs/dbraw/zinc/35/80/18/538358018.db2.gz	AHPWHAPVINGULV-UHFFFAOYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCNC(=O)N[C@@H](CO)CC=C	379352594	538358045	/nfs/dbraw/zinc/35/80/45/538358045.db2.gz	BYTXKDOORVVSKZ-MRVPVSSYSA-N	0	0	184.239	0.409	10	30		ACEERN
C=CCNC(=O)N[C@H](CO)CC=C	379352595	538358061	/nfs/dbraw/zinc/35/80/61/538358061.db2.gz	BYTXKDOORVVSKZ-QMMMGPOBSA-N	0	0	184.239	0.409	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CC1CC1	379356992	538359380	/nfs/dbraw/zinc/35/93/80/538359380.db2.gz	PZTGTKMZADGWJI-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CC1CC1	379356991	538359684	/nfs/dbraw/zinc/35/96/84/538359684.db2.gz	PZTGTKMZADGWJI-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCOCCNC(=O)NCCF	379353219	538361093	/nfs/dbraw/zinc/36/10/93/538361093.db2.gz	DYNMWSRVGIHZNU-UHFFFAOYSA-N	0	0	190.218	0.458	10	30		ACEERN
C=CCOCCNc1cccnn1	379359108	538362189	/nfs/dbraw/zinc/36/21/89/538362189.db2.gz	XGMMUJPZMSWXQC-UHFFFAOYSA-N	0	0	179.223	0.513	10	30		ACEERN
C=CCCCNC(=O)NC[C@H](C)O	379359831	538362244	/nfs/dbraw/zinc/36/22/44/538362244.db2.gz	ZYXHRCPJLWDEGM-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCOCCNc1cnccn1	379358825	538362768	/nfs/dbraw/zinc/36/27/68/538362768.db2.gz	WOEVZLWTRCGOQO-UHFFFAOYSA-N	0	0	179.223	0.513	10	30		ACEERN
C=CCOCCNCc1csnn1	379360735	538364575	/nfs/dbraw/zinc/36/45/75/538364575.db2.gz	BSBHMAQSFGFIEY-UHFFFAOYSA-N	0	0	199.279	0.830	10	30		ACEERN
C=CCOCCNC(=O)NCCC	379358482	538364831	/nfs/dbraw/zinc/36/48/31/538364831.db2.gz	VLGVNLQNCRCPEH-UHFFFAOYSA-N	0	0	186.255	0.898	10	30		ACEERN
C=CCNC(=O)NCC(F)(F)CO	379365814	538366809	/nfs/dbraw/zinc/36/68/09/538366809.db2.gz	PZIWRBYNDJCNDG-UHFFFAOYSA-N	0	0	194.181	0.099	10	30		ACEERN
C=CC[C@H](CO)NCc1cocn1	379365571	538367257	/nfs/dbraw/zinc/36/72/57/538367257.db2.gz	PJAMYGXDLCYEQI-MRVPVSSYSA-N	0	0	182.223	0.701	10	30		ACEERN
C=CCCCNC(=O)NCCCO	379368486	538367532	/nfs/dbraw/zinc/36/75/32/538367532.db2.gz	YJWRZIHZHXCQSO-UHFFFAOYSA-N	0	0	186.255	0.634	10	30		ACEERN
C=CC[C@@H](CO)NCc1cocn1	379365572	538367922	/nfs/dbraw/zinc/36/79/22/538367922.db2.gz	PJAMYGXDLCYEQI-QMMMGPOBSA-N	0	0	182.223	0.701	10	30		ACEERN
C=CCCSc1nnc(CO)n1C	379377176	538370225	/nfs/dbraw/zinc/37/02/25/538370225.db2.gz	WNOWUHVDFQQPNQ-UHFFFAOYSA-N	0	0	199.279	0.976	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)COCC	379375310	538371705	/nfs/dbraw/zinc/37/17/05/538371705.db2.gz	OZSKSQOMSTZISS-QMMMGPOBSA-N	0	0	186.255	0.897	10	30		ACEERN
C=CCNC(=O)N(C)CC(C)(C)O	379380019	538373982	/nfs/dbraw/zinc/37/39/82/538373982.db2.gz	BPAJVYRTRFBHKI-UHFFFAOYSA-N	0	0	186.255	0.585	10	30		ACEERN
C=CC[C@H](CO)Nc1cccnn1	379382509	538377845	/nfs/dbraw/zinc/37/78/45/538377845.db2.gz	IZQHLDZZELVNFX-MRVPVSSYSA-N	0	0	179.223	0.247	10	30		ACEERN
C=CC[C@@H](CO)Nc1cccnn1	379382510	538378232	/nfs/dbraw/zinc/37/82/32/538378232.db2.gz	IZQHLDZZELVNFX-QMMMGPOBSA-N	0	0	179.223	0.247	10	30		ACEERN
C=CCCCNC(=O)N[C@H](C)CO	379385599	538380959	/nfs/dbraw/zinc/38/09/59/538380959.db2.gz	UKMPUBULODHDHX-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCCCNC(=O)NC[C@@H](C)O	379387085	538381111	/nfs/dbraw/zinc/38/11/11/538381111.db2.gz	ZYXHRCPJLWDEGM-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCCCNC(=O)CC(=O)NC	379385957	538383350	/nfs/dbraw/zinc/38/33/50/538383350.db2.gz	VSRIETXJNOVLLW-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
C=CCCCN(C)C(=O)C(=O)NC	379398958	538390877	/nfs/dbraw/zinc/39/08/77/538390877.db2.gz	GDCRKUHDDJKHSX-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
C=CCN(C)C(=O)Cc1ccon1	379406647	538400742	/nfs/dbraw/zinc/40/07/42/538400742.db2.gz	WUHQZAODPJSVPN-UHFFFAOYSA-N	0	0	180.207	0.862	10	30		ACEERN
C=CCOCCNC(=O)CCOC	379406544	538401664	/nfs/dbraw/zinc/40/16/64/538401664.db2.gz	WOHAAYUCCNBDMI-UHFFFAOYSA-N	0	0	187.239	0.342	10	30		ACEERN
C=CCCC(=O)NCc1cn[nH]n1	379407081	538402251	/nfs/dbraw/zinc/40/22/51/538402251.db2.gz	XZCRTGNJIKPBDP-UHFFFAOYSA-N	0	0	180.211	0.387	10	30		ACEERN
C=CCNC(=O)Cc1cncnc1	379406482	538402049	/nfs/dbraw/zinc/40/20/49/538402049.db2.gz	WLDJGFONXQIYGI-UHFFFAOYSA-N	0	0	177.207	0.321	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1C[C@@H]1C	379413713	538405790	/nfs/dbraw/zinc/40/57/90/538405790.db2.gz	MHNUSWMOEZHKKS-DTWKUNHWSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCOCCNC(=O)[C@H]1C[C@H]1C	379413712	538406250	/nfs/dbraw/zinc/40/62/50/538406250.db2.gz	MHNUSWMOEZHKKS-BDAKNGLRSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCOCCNC(=O)[C@H]1C[C@@H]1C	379413714	538406498	/nfs/dbraw/zinc/40/64/98/538406498.db2.gz	MHNUSWMOEZHKKS-IUCAKERBSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCCCNC(=O)CNC(C)=O	379418634	538409139	/nfs/dbraw/zinc/40/91/39/538409139.db2.gz	WJVCRPCLEKIFKV-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
C=CCCCNC(=O)N1CCOCC1	379483378	538410984	/nfs/dbraw/zinc/41/09/84/538410984.db2.gz	FOSNGEYECQLJDR-UHFFFAOYSA-N	0	0	198.266	0.994	10	30		ACEERN
C=CCOCCNC(=O)N1CCCC1	379481759	538411357	/nfs/dbraw/zinc/41/13/57/538411357.db2.gz	AIBSLDOWYZCUEZ-UHFFFAOYSA-N	0	0	198.266	0.994	10	30		ACEERN
C=CCOCCNc1cc(C)ncn1	379523161	538413260	/nfs/dbraw/zinc/41/32/60/538413260.db2.gz	KOUDWODBTCDMBP-UHFFFAOYSA-N	0	0	193.250	0.821	10	30		ACEERN
C=CCCCNc1nccc(CO)n1	379619113	538423486	/nfs/dbraw/zinc/42/34/86/538423486.db2.gz	CFNKRKFGQVIDEQ-UHFFFAOYSA-N	0	0	193.250	0.769	10	30		ACEERN
C=CCNC(=O)NCCOCC=C	381871721	538427433	/nfs/dbraw/zinc/42/74/33/538427433.db2.gz	YASBDZNMDWXILX-UHFFFAOYSA-N	0	0	184.239	0.674	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CC	381848254	538427686	/nfs/dbraw/zinc/42/76/86/538427686.db2.gz	IWGJHBJOKSGACD-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1C	382109006	538427853	/nfs/dbraw/zinc/42/78/53/538427853.db2.gz	DGRJHDJNAWNCCV-IWSPIJDZSA-N	0	0	183.251	0.696	10	30		ACEERN
C=CCN(CC(N)=O)C1CC1	381895697	538427857	/nfs/dbraw/zinc/42/78/57/538427857.db2.gz	AAPJQACWTFUUEG-UHFFFAOYSA-N	0	0	154.213	0.122	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CC	381848265	538428104	/nfs/dbraw/zinc/42/81/04/538428104.db2.gz	IWGJHBJOKSGACD-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C	382109003	538428108	/nfs/dbraw/zinc/42/81/08/538428108.db2.gz	DGRJHDJNAWNCCV-HRDYMLBCSA-N	0	0	183.251	0.696	10	30		ACEERN
C=CCOCC(=O)NCCF	388110725	538429362	/nfs/dbraw/zinc/42/93/62/538429362.db2.gz	BJPONPHDPXSSRU-UHFFFAOYSA-N	0	0	161.176	0.275	10	30		ACEERN
C=CCCCNS(=O)(=O)NC	388115597	538429631	/nfs/dbraw/zinc/42/96/31/538429631.db2.gz	GKIPMVNGAWCPEH-UHFFFAOYSA-N	0	0	178.257	0.006	10	30		ACEERN
C=C(C)CNC(=O)Cn1ccnc1	388202206	538429974	/nfs/dbraw/zinc/42/99/74/538429974.db2.gz	ADWXWIYKDARYIF-UHFFFAOYSA-N	0	0	179.223	0.575	10	30		ACEERN
C=CCNC(=O)Cc1ccnn1C	388203478	538430266	/nfs/dbraw/zinc/43/02/66/538430266.db2.gz	CBWSSXWEYKXAGJ-UHFFFAOYSA-N	0	0	179.223	0.265	10	30		ACEERN
C=CCC[N@H+]1C[C@@H](F)C[C@H]1CO	388405022	538431529	/nfs/dbraw/zinc/43/15/29/538431529.db2.gz	RRKHDNMNKRZWPN-IUCAKERBSA-N	0	0	173.231	0.967	10	30		ACEERN
C=CCC[N@H+]1C[C@H](F)C[C@H]1CO	388405020	538431648	/nfs/dbraw/zinc/43/16/48/538431648.db2.gz	RRKHDNMNKRZWPN-BDAKNGLRSA-N	0	0	173.231	0.967	10	30		ACEERN
C=CCC[N@H+]1C[C@@H](F)C[C@@H]1CO	388405021	538431816	/nfs/dbraw/zinc/43/18/16/538431816.db2.gz	RRKHDNMNKRZWPN-DTWKUNHWSA-N	0	0	173.231	0.967	10	30		ACEERN
C=CCNC(=O)C1(COC)CC1	388389856	538431976	/nfs/dbraw/zinc/43/19/76/538431976.db2.gz	BGBQTPMZJYWQNF-UHFFFAOYSA-N	0	0	169.224	0.715	10	30		ACEERN
C=CCCCNS(=O)(=O)N(C)C	388415728	538432512	/nfs/dbraw/zinc/43/25/12/538432512.db2.gz	BDSDWZWRNICDRS-UHFFFAOYSA-N	0	0	192.284	0.349	10	30		ACEERN
C=CCOCCNC(=O)N(C)C	388414604	538432097	/nfs/dbraw/zinc/43/20/97/538432097.db2.gz	AKKIYUWZERHJKM-UHFFFAOYSA-N	0	0	172.228	0.460	10	30		ACEERN
C=CCNC(=O)[C@H](O)[C@H](C)CC	388408263	538432191	/nfs/dbraw/zinc/43/21/91/538432191.db2.gz	VJHCTRCURMFQJR-HTQZYQBOSA-N	0	0	171.240	0.696	10	30		ACEERN
C=CCNC(=O)[C@H](O)[C@@H](C)CC	388408266	538432348	/nfs/dbraw/zinc/43/23/48/538432348.db2.gz	VJHCTRCURMFQJR-JGVFFNPUSA-N	0	0	171.240	0.696	10	30		ACEERN
C=CCNC(=O)C(C)(C)COC	388416416	538432403	/nfs/dbraw/zinc/43/24/03/538432403.db2.gz	BMCSIVWZCAXGDP-UHFFFAOYSA-N	0	0	171.240	0.961	10	30		ACEERN
C=CCNC(=O)[C@@H](O)[C@@H](C)CC	388408268	538432419	/nfs/dbraw/zinc/43/24/19/538432419.db2.gz	VJHCTRCURMFQJR-YUMQZZPRSA-N	0	0	171.240	0.696	10	30		ACEERN
C=CCNC(=O)[C@@H](O)[C@H](C)CC	388408267	538432456	/nfs/dbraw/zinc/43/24/56/538432456.db2.gz	VJHCTRCURMFQJR-SFYZADRCSA-N	0	0	171.240	0.696	10	30		ACEERN
C=CCCCNC(=O)C(C)(C)O	388473422	538433028	/nfs/dbraw/zinc/43/30/28/538433028.db2.gz	OZVCICNRMICRTF-UHFFFAOYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H]1C[C@H]1C	388597451	538434255	/nfs/dbraw/zinc/43/42/55/538434255.db2.gz	DGRJHDJNAWNCCV-HLTSFMKQSA-N	0	0	183.251	0.696	10	30		ACEERN
CC#CCNC(=O)N(C)CCOC	388600305	538434314	/nfs/dbraw/zinc/43/43/14/538434314.db2.gz	QXKVOSKHEMFPLB-UHFFFAOYSA-N	0	0	184.239	0.298	10	30		ACEERN
C=C(C)CCn1cc(C(N)=O)cn1	388614046	538434717	/nfs/dbraw/zinc/43/47/17/538434717.db2.gz	CKVSQCVZMWTRBE-UHFFFAOYSA-N	0	0	179.223	0.948	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cn1ccnc1	388624102	538435034	/nfs/dbraw/zinc/43/50/34/538435034.db2.gz	GJUWZUCAMYOEMJ-MRVPVSSYSA-N	0	0	179.223	0.574	10	30		ACEERN
C=C[C@H](C)NC(=O)Cn1ccnc1	388624103	538435234	/nfs/dbraw/zinc/43/52/34/538435234.db2.gz	GJUWZUCAMYOEMJ-QMMMGPOBSA-N	0	0	179.223	0.574	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1(C)CC1	388690077	538436064	/nfs/dbraw/zinc/43/60/64/538436064.db2.gz	KQMKWFRAPXVXHM-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
CC#CCCNC(=O)[C@@H](C)COC	388680623	538436126	/nfs/dbraw/zinc/43/61/26/538436126.db2.gz	BLMWJIWMEIBGSD-VIFPVBQESA-N	0	0	183.251	0.799	10	30		ACEERN
C=CCOCCNC(=O)CCC(C)=O	388698476	538436180	/nfs/dbraw/zinc/43/61/80/538436180.db2.gz	NOJCUQOTJSSFNE-UHFFFAOYSA-N	0	0	199.250	0.674	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1(C)CC1	388690076	538436242	/nfs/dbraw/zinc/43/62/42/538436242.db2.gz	KQMKWFRAPXVXHM-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
CC#CCCNC(=O)[C@H](C)COC	388680615	538436316	/nfs/dbraw/zinc/43/63/16/538436316.db2.gz	BLMWJIWMEIBGSD-SECBINFHSA-N	0	0	183.251	0.799	10	30		ACEERN
C=CCOCCNC(=O)[C@H](C)OC	388738772	538436721	/nfs/dbraw/zinc/43/67/21/538436721.db2.gz	XJCIAFWGKAQYKZ-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](C)OC	388738770	538436889	/nfs/dbraw/zinc/43/68/89/538436889.db2.gz	XJCIAFWGKAQYKZ-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NC(C)C	388823035	538437798	/nfs/dbraw/zinc/43/77/98/538437798.db2.gz	UMMVDXHRBGZORK-MRVPVSSYSA-N	0	0	186.255	0.631	10	30		ACEERN
C=C(C)C[N@@H+](C)C[C@@](C)(O)C(C)=O	388769871	538436998	/nfs/dbraw/zinc/43/69/98/538436998.db2.gz	GJXWTOINEDAFPB-SNVBAGLBSA-N	0	0	185.267	0.834	10	30		ACEERN
C=C(C)C[N@@H+](C)C[C@](C)(O)C(C)=O	388769869	538437196	/nfs/dbraw/zinc/43/71/96/538437196.db2.gz	GJXWTOINEDAFPB-JTQLQIEISA-N	0	0	185.267	0.834	10	30		ACEERN
C=CCOCC(=O)N1CC(C)(F)C1	388819265	538437690	/nfs/dbraw/zinc/43/76/90/538437690.db2.gz	SXKQRSSFRGDVON-UHFFFAOYSA-N	0	0	187.214	0.759	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NC(C)C	388823037	538437863	/nfs/dbraw/zinc/43/78/63/538437863.db2.gz	UMMVDXHRBGZORK-QMMMGPOBSA-N	0	0	186.255	0.631	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H](C)OC	388866835	538438100	/nfs/dbraw/zinc/43/81/00/538438100.db2.gz	FYHVEJMRAXOTJY-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCNC(=O)[C@@]1(OC)CCOC1	388848594	538438211	/nfs/dbraw/zinc/43/82/11/538438211.db2.gz	ZVDAMJCIOZNRFA-SECBINFHSA-N	0	0	185.223	0.094	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H](C)OC	388866836	538438241	/nfs/dbraw/zinc/43/82/41/538438241.db2.gz	FYHVEJMRAXOTJY-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H](C)OC	388866838	538438396	/nfs/dbraw/zinc/43/83/96/538438396.db2.gz	FYHVEJMRAXOTJY-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H](C)OC	388866842	538438511	/nfs/dbraw/zinc/43/85/11/538438511.db2.gz	FYHVEJMRAXOTJY-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CC[C@@H](CO)Nc1cncc(C)n1	388901110	538438542	/nfs/dbraw/zinc/43/85/42/538438542.db2.gz	VLPVYGUZKIUCSJ-VIFPVBQESA-N	0	0	193.250	0.556	10	30		ACEERN
C=CCCC(=O)N[C@@H]1[C@H]2COC[C@H]21	388951912	538438665	/nfs/dbraw/zinc/43/86/65/538438665.db2.gz	ZXSSWAWGCFUOOM-MBTKJCJQSA-N	0	0	181.235	0.714	10	30		ACEERN
C=CC[C@@H](CO)[NH2+]Cc1[nH]ncc1C	389205783	538439114	/nfs/dbraw/zinc/43/91/14/538439114.db2.gz	GNBHWSAARYGGTJ-VIFPVBQESA-N	0	0	195.266	0.745	10	30		ACEERN
C=CC[C@@H](CO)CNc1cccnn1	389231628	538439120	/nfs/dbraw/zinc/43/91/20/538439120.db2.gz	UCVYLOUMEDKVKE-SECBINFHSA-N	0	0	193.250	0.495	10	30		ACEERN
C=CC[C@H](CO)[NH2+]Cc1[nH]ncc1C	389205769	538439150	/nfs/dbraw/zinc/43/91/50/538439150.db2.gz	GNBHWSAARYGGTJ-SECBINFHSA-N	0	0	195.266	0.745	10	30		ACEERN
C=CC[C@H](CO)CNc1cccnn1	389231629	538439257	/nfs/dbraw/zinc/43/92/57/538439257.db2.gz	UCVYLOUMEDKVKE-VIFPVBQESA-N	0	0	193.250	0.495	10	30		ACEERN
C=CCNC(=O)NCC1(CCO)CC1	392887801	538441118	/nfs/dbraw/zinc/44/11/18/538441118.db2.gz	XVDSDAFRPSYRGG-UHFFFAOYSA-N	0	0	198.266	0.634	10	30		ACEERN
C=CCNC(=O)CNCc1cocn1	389351500	538441180	/nfs/dbraw/zinc/44/11/80/538441180.db2.gz	OIKBFXILRFBAMQ-UHFFFAOYSA-N	0	0	195.222	0.066	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]12CO[C@@H](C)C2	401897184	538441495	/nfs/dbraw/zinc/44/14/95/538441495.db2.gz	YLMLEZMEWLECLY-ZKWXMUAHSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]12CO[C@H](C)C2	401897181	538441571	/nfs/dbraw/zinc/44/15/71/538441571.db2.gz	YLMLEZMEWLECLY-BKPPORCPSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]12CO[C@H](C)C2	401897182	538441581	/nfs/dbraw/zinc/44/15/81/538441581.db2.gz	YLMLEZMEWLECLY-FJXKBIBVSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]12CO[C@@H](C)C2	401897180	538441588	/nfs/dbraw/zinc/44/15/88/538441588.db2.gz	YLMLEZMEWLECLY-ACLDMZEESA-N	0	0	186.207	0.496	10	30		ACEERN
CC(C)(C#N)Cn1ccc(=O)c(N)c1	405116573	538441670	/nfs/dbraw/zinc/44/16/70/538441670.db2.gz	XLJQTEKMYZJXBW-UHFFFAOYSA-N	0	0	191.234	0.980	10	30		ACEERN
COC(=O)C#Cc1cnsc1	405043680	538441673	/nfs/dbraw/zinc/44/16/73/538441673.db2.gz	ZTSKAIMLYVKVJY-UHFFFAOYSA-N	0	0	167.189	0.668	10	30		ACEERN
CC(C)(C#N)Cn1cnc(N)n1	405092242	538441682	/nfs/dbraw/zinc/44/16/82/538441682.db2.gz	HHIHDBWHYINTEJ-UHFFFAOYSA-N	0	0	165.200	0.410	10	30		ACEERN
CC1(F)CN(c2ncncc2C#N)C1	591940608	538441927	/nfs/dbraw/zinc/44/19/27/538441927.db2.gz	ZLFKKSRJILHYCL-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC(C)(C#N)Cn1cc(N)ccc1=O	405088913	538441699	/nfs/dbraw/zinc/44/16/99/538441699.db2.gz	FNMRGRVARVJFLJ-UHFFFAOYSA-N	0	0	191.234	0.980	10	30		ACEERN
CC(C)(C#N)Cn1cccc(N)c1=O	405093258	538441718	/nfs/dbraw/zinc/44/17/18/538441718.db2.gz	HVZLSYIXDHKLTK-UHFFFAOYSA-N	0	0	191.234	0.980	10	30		ACEERN
CC(C)(C#N)Cn1ccc(N)n1	405083045	538441742	/nfs/dbraw/zinc/44/17/42/538441742.db2.gz	BIZLQRZCECZQHW-UHFFFAOYSA-N	0	0	164.212	1.015	10	30		ACEERN
C=CCCCn1cc(N)nn1	404482082	538441764	/nfs/dbraw/zinc/44/17/64/538441764.db2.gz	FXIJQELNVFCFPZ-UHFFFAOYSA-N	0	0	152.201	0.827	10	30		ACEERN
COCC#Cc1cc(N)ccn1	585145125	538441876	/nfs/dbraw/zinc/44/18/76/538441876.db2.gz	DKGRPXSPSOBGGK-UHFFFAOYSA-N	0	0	162.192	0.662	10	30		ACEERN
[NH3+]CC#Cc1ccc(C(=O)[O-])s1	585145112	538441890	/nfs/dbraw/zinc/44/18/90/538441890.db2.gz	YBSDHEKOAYQJFT-UHFFFAOYSA-N	0	0	181.216	0.757	10	30		ACEERN
Cc1nccnc1C#CC(C)(C)O	585145120	538441911	/nfs/dbraw/zinc/44/19/11/538441911.db2.gz	YRJCBBLGQYNTRJ-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
Nc1ccc(C#CCCCO)nc1	585145133	538441912	/nfs/dbraw/zinc/44/19/12/538441912.db2.gz	YXOZEPSCTXLJOB-UHFFFAOYSA-N	0	0	176.219	0.788	10	30		ACEERN
COCC#Cc1ncnc2[nH]ccc12	585145121	538441913	/nfs/dbraw/zinc/44/19/13/538441913.db2.gz	DHHKRYGTEGAKMD-UHFFFAOYSA-N	0	0	187.202	0.907	10	30		ACEERN
Cc1nsc(C#CC(C)(C)O)n1	585145137	538441914	/nfs/dbraw/zinc/44/19/14/538441914.db2.gz	ZGDXMGVOPLOTFB-UHFFFAOYSA-N	0	0	182.248	0.969	10	30		ACEERN
CC(C)(O)C#Cc1nncs1	585145142	538441872	/nfs/dbraw/zinc/44/18/72/538441872.db2.gz	ZIHUQNSAQIEHTH-UHFFFAOYSA-N	0	0	168.221	0.661	10	30		ACEERN
COCC#Cc1cn[nH]c1	585145144	538441875	/nfs/dbraw/zinc/44/18/75/538441875.db2.gz	FAMTXICUIDDZGY-UHFFFAOYSA-N	0	0	136.154	0.408	10	30		ACEERN
CO[C@@H]1CCC[C@]12O[C@H]2C#N	669382240	538445705	/nfs/dbraw/zinc/44/57/05/538445705.db2.gz	BYAXOWSFUUKNHP-CSMHCCOUSA-N	0	0	153.181	0.846	10	30		ACEERN
Cn1cc([C@@]2(C)O[C@@H]2C#N)cn1	669382297	538445725	/nfs/dbraw/zinc/44/57/25/538445725.db2.gz	FYJJYNKAGIYILI-HTQZYQBOSA-N	0	0	163.180	0.558	10	30		ACEERN
CO[C@@H]1CCC[C@@]12O[C@@H]2C#N	669382231	538445784	/nfs/dbraw/zinc/44/57/84/538445784.db2.gz	BYAXOWSFUUKNHP-BWZBUEFSSA-N	0	0	153.181	0.846	10	30		ACEERN
CO[C@@H]1CCC[C@@]12O[C@H]2C#N	669382241	538445788	/nfs/dbraw/zinc/44/57/88/538445788.db2.gz	BYAXOWSFUUKNHP-GJMOJQLCSA-N	0	0	153.181	0.846	10	30		ACEERN
Cn1cc([C@@]2(C)O[C@H]2C#N)cn1	669382298	538445814	/nfs/dbraw/zinc/44/58/14/538445814.db2.gz	FYJJYNKAGIYILI-JGVFFNPUSA-N	0	0	163.180	0.558	10	30		ACEERN
Cn1cnc([C@@]2(C)O[C@@H]2C#N)c1	669383226	538446587	/nfs/dbraw/zinc/44/65/87/538446587.db2.gz	OSBXZQWLOPNERO-HTQZYQBOSA-N	0	0	163.180	0.558	10	30		ACEERN
CO[C@@H]1CCC[C@]12O[C@@H]2C#N	669382243	538445913	/nfs/dbraw/zinc/44/59/13/538445913.db2.gz	BYAXOWSFUUKNHP-PRJMDXOYSA-N	0	0	153.181	0.846	10	30		ACEERN
Cn1cc([C@]2(C)O[C@H]2C#N)cn1	669382300	538445949	/nfs/dbraw/zinc/44/59/49/538445949.db2.gz	FYJJYNKAGIYILI-YUMQZZPRSA-N	0	0	163.180	0.558	10	30		ACEERN
Cn1cc([C@]2(C)O[C@@H]2C#N)cn1	669382299	538446010	/nfs/dbraw/zinc/44/60/10/538446010.db2.gz	FYJJYNKAGIYILI-SFYZADRCSA-N	0	0	163.180	0.558	10	30		ACEERN
CCO[C@@H]1COCC[C@]12O[C@H]2C#N	669382717	538446642	/nfs/dbraw/zinc/44/66/42/538446642.db2.gz	KCEZUVBRTJJDHW-DJLDLDEBSA-N	0	0	183.207	0.473	10	30		ACEERN
Cn1cnc([C@@]2(C)O[C@H]2C#N)c1	669383227	538446208	/nfs/dbraw/zinc/44/62/08/538446208.db2.gz	OSBXZQWLOPNERO-JGVFFNPUSA-N	0	0	163.180	0.558	10	30		ACEERN
CCO[C@@H]1COCC[C@@]12O[C@H]2C#N	669382720	538446210	/nfs/dbraw/zinc/44/62/10/538446210.db2.gz	KCEZUVBRTJJDHW-YIZRAAEISA-N	0	0	183.207	0.473	10	30		ACEERN
Cn1cnc([C@]2(C)O[C@@H]2C#N)c1	669383229	538446240	/nfs/dbraw/zinc/44/62/40/538446240.db2.gz	OSBXZQWLOPNERO-SFYZADRCSA-N	0	0	163.180	0.558	10	30		ACEERN
CCCn1cc([C@]2(C)O[C@@H]2C#N)nn1	669384591	538446804	/nfs/dbraw/zinc/44/68/04/538446804.db2.gz	YLFFFAGLIPFIFU-BDAKNGLRSA-N	0	0	192.222	0.826	10	30		ACEERN
Cn1cnc([C@]2(C)O[C@H]2C#N)c1	669383230	538446271	/nfs/dbraw/zinc/44/62/71/538446271.db2.gz	OSBXZQWLOPNERO-YUMQZZPRSA-N	0	0	163.180	0.558	10	30		ACEERN
CCn1cc([C@@]2(C)O[C@@H]2C#N)nn1	669383816	538446287	/nfs/dbraw/zinc/44/62/87/538446287.db2.gz	LHINGTAGOLCIKW-HTQZYQBOSA-N	0	0	178.195	0.436	10	30		ACEERN
CCn1cc([C@]2(C)O[C@@H]2C#N)nn1	669383820	538446321	/nfs/dbraw/zinc/44/63/21/538446321.db2.gz	LHINGTAGOLCIKW-SFYZADRCSA-N	0	0	178.195	0.436	10	30		ACEERN
CCO[C@@H]1COCC[C@]12O[C@@H]2C#N	669382719	538446366	/nfs/dbraw/zinc/44/63/66/538446366.db2.gz	KCEZUVBRTJJDHW-IWSPIJDZSA-N	0	0	183.207	0.473	10	30		ACEERN
CCO[C@@H]1COCC[C@@]12O[C@@H]2C#N	669382718	538446374	/nfs/dbraw/zinc/44/63/74/538446374.db2.gz	KCEZUVBRTJJDHW-HLTSFMKQSA-N	0	0	183.207	0.473	10	30		ACEERN
CCn1cc([C@]2(C)O[C@H]2C#N)nn1	669383821	538446555	/nfs/dbraw/zinc/44/65/55/538446555.db2.gz	LHINGTAGOLCIKW-YUMQZZPRSA-N	0	0	178.195	0.436	10	30		ACEERN
CCn1cc([C@@]2(C)O[C@H]2C#N)nn1	669383818	538446515	/nfs/dbraw/zinc/44/65/15/538446515.db2.gz	LHINGTAGOLCIKW-JGVFFNPUSA-N	0	0	178.195	0.436	10	30		ACEERN
CO[C@@H]1CC[C@@]12O[C@H]2C#N	669384003	538446789	/nfs/dbraw/zinc/44/67/89/538446789.db2.gz	MHOMSSFXTQVSHL-DSYKOEDSSA-N	0	0	139.154	0.456	10	30		ACEERN
CCCn1cc([C@@]2(C)O[C@@H]2C#N)nn1	669384594	538446807	/nfs/dbraw/zinc/44/68/07/538446807.db2.gz	YLFFFAGLIPFIFU-RKDXNWHRSA-N	0	0	192.222	0.826	10	30		ACEERN
CO[C@@H]1CC[C@@]12O[C@@H]2C#N	669384008	538446830	/nfs/dbraw/zinc/44/68/30/538446830.db2.gz	MHOMSSFXTQVSHL-FSDSQADBSA-N	0	0	139.154	0.456	10	30		ACEERN
CCCn1cc([C@@]2(C)O[C@H]2C#N)nn1	669384592	538447004	/nfs/dbraw/zinc/44/70/04/538447004.db2.gz	YLFFFAGLIPFIFU-DTWKUNHWSA-N	0	0	192.222	0.826	10	30		ACEERN
CO[C@@H]1CC[C@]12O[C@H]2C#N	669384010	538447043	/nfs/dbraw/zinc/44/70/43/538447043.db2.gz	MHOMSSFXTQVSHL-VQVTYTSYSA-N	0	0	139.154	0.456	10	30		ACEERN
CCCn1cc([C@]2(C)O[C@H]2C#N)nn1	669384593	538447060	/nfs/dbraw/zinc/44/70/60/538447060.db2.gz	YLFFFAGLIPFIFU-IUCAKERBSA-N	0	0	192.222	0.826	10	30		ACEERN
CO[C@@H]1CC[C@]12O[C@@H]2C#N	669384009	538447062	/nfs/dbraw/zinc/44/70/62/538447062.db2.gz	MHOMSSFXTQVSHL-QYNIQEEDSA-N	0	0	139.154	0.456	10	30		ACEERN
Cn1cc([C@H]2C[C@@H]2C=O)cn1	675050989	538447471	/nfs/dbraw/zinc/44/74/71/538447471.db2.gz	FFNHLYUFLYJAAZ-SVRRBLITSA-N	0	0	150.181	0.723	10	30		ACEERN
CCSC(C=O)=CO	675050320	538447591	/nfs/dbraw/zinc/44/75/91/538447591.db2.gz	QAHSLKNHCGKCIJ-UHFFFAOYSA-N	0	0	132.184	0.506	10	30		ACEERN
Cn1cc([C@H]2C[C@H]2C=O)cn1	675050990	538447670	/nfs/dbraw/zinc/44/76/70/538447670.db2.gz	FFNHLYUFLYJAAZ-XPUUQOCRSA-N	0	0	150.181	0.723	10	30		ACEERN
COC(=O)C[C@@]1([C@@H]2CO2)CCOC1	675052407	538448134	/nfs/dbraw/zinc/44/81/34/538448134.db2.gz	DVRPIPDHIWGUOL-CBAPKCEASA-N	0	0	186.207	0.355	10	30		ACEERN
COC(=O)C[C@]1([C@H]2CO2)CCOC1	675052410	538448107	/nfs/dbraw/zinc/44/81/07/538448107.db2.gz	DVRPIPDHIWGUOL-VXNVDRBHSA-N	0	0	186.207	0.355	10	30		ACEERN
COC(=O)C[C@]1([C@@H]2CO2)CCOC1	675052409	538448288	/nfs/dbraw/zinc/44/82/88/538448288.db2.gz	DVRPIPDHIWGUOL-IONNQARKSA-N	0	0	186.207	0.355	10	30		ACEERN
COC(=O)C[C@@]1([C@H]2CO2)CCOC1	675052404	538448362	/nfs/dbraw/zinc/44/83/62/538448362.db2.gz	DVRPIPDHIWGUOL-APPZFPTMSA-N	0	0	186.207	0.355	10	30		ACEERN
CN(C)Cc1nn(C)cc1CC#N	675055882	538448537	/nfs/dbraw/zinc/44/85/37/538448537.db2.gz	AZUCKDSDFYKLSP-UHFFFAOYSA-N	0	0	178.239	0.548	10	30		ACEERN
CCN(C)Cc1nn(C)cc1CC#N	675056214	538449123	/nfs/dbraw/zinc/44/91/23/538449123.db2.gz	LVAVYUFVMLIYBL-UHFFFAOYSA-N	0	0	192.266	0.938	10	30		ACEERN
Cn1cc(CC#N)c(CN2CCC2)n1	675056034	538449380	/nfs/dbraw/zinc/44/93/80/538449380.db2.gz	IVXSTASIRPKCBP-UHFFFAOYSA-N	0	0	190.250	0.692	10	30		ACEERN
C#CCN(C)c1ccc(C=O)nc1	675064008	538450624	/nfs/dbraw/zinc/45/06/24/538450624.db2.gz	FFQVCSGMNWMSJH-UHFFFAOYSA-N	0	0	174.203	0.964	10	30		ACEERN
CC/C(=N/O)C(C)(C)NO	103558300	541304730	/nfs/dbraw/zinc/30/47/30/541304730.db2.gz	CYQFFEIFNBPKAR-ALCCZGGFSA-N	0	0	146.190	0.984	10	30		ACEERN
N#CC[C@@H]1CCO1	142009631	541305595	/nfs/dbraw/zinc/30/55/95/541305595.db2.gz	FHGSBCFTVADUIO-RXMQYKEDSA-N	0	0	97.117	0.689	10	30		ACEERN
N#CC[C@H]1CCO1	142009801	541305690	/nfs/dbraw/zinc/30/56/90/541305690.db2.gz	FHGSBCFTVADUIO-YFKPBYRVSA-N	0	0	97.117	0.689	10	30		ACEERN
C#Cc1ccon1	142786828	541306005	/nfs/dbraw/zinc/30/60/05/541306005.db2.gz	DPBZSBUGNBCPFV-UHFFFAOYSA-N	0	0	93.085	0.656	10	30		ACEERN
CCO/C=C(\C)C(=O)C(=O)OC	144701950	541307337	/nfs/dbraw/zinc/30/73/37/541307337.db2.gz	SKQZVOMZHTUKHL-AATRIKPKSA-N	0	0	172.180	0.669	10	30		ACEERN
C=CCCC(=O)N(C)[C@@H](C)CO	158766351	541310265	/nfs/dbraw/zinc/31/02/65/541310265.db2.gz	BKPIZBHRLWAXEC-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCCC(=O)N(C)[C@H](C)CO	158766502	541310458	/nfs/dbraw/zinc/31/04/58/541310458.db2.gz	BKPIZBHRLWAXEC-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
CC#CCCNC(=O)COC	163342274	541311653	/nfs/dbraw/zinc/31/16/53/541311653.db2.gz	ALHSYKZJUFREJN-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
C#CC1CCS(=O)(=O)CC1	219242951	541318351	/nfs/dbraw/zinc/31/83/51/541318351.db2.gz	WXOKRCIQMSHMCL-UHFFFAOYSA-N	0	0	158.222	0.444	10	30		ACEERN
C=CCn1cc(N)c(C(=O)OC)n1	229722052	541320415	/nfs/dbraw/zinc/32/04/15/541320415.db2.gz	JCZBOFNBXKRXLN-UHFFFAOYSA-N	0	0	181.195	0.438	10	30		ACEERN
C=CCn1cc(N)c(C(=O)OCC)n1	229726346	541320468	/nfs/dbraw/zinc/32/04/68/541320468.db2.gz	PFPJUIOKCFNDNL-UHFFFAOYSA-N	0	0	195.222	0.828	10	30		ACEERN
CCOC(=O)c1nn(CC#N)cc1N	229726605	541320517	/nfs/dbraw/zinc/32/05/17/541320517.db2.gz	PCURQLDXHBARSL-UHFFFAOYSA-N	0	0	194.194	0.166	10	30		ACEERN
CCOC1CC2(C1)O[C@@H]2C(=O)OC	233734683	541323309	/nfs/dbraw/zinc/32/33/09/541323309.db2.gz	QKIZNRHLTNHCQN-KDIYEYIXSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC(=O)[C@H]1OC12CC(OC)C2	233707897	541323490	/nfs/dbraw/zinc/32/34/90/541323490.db2.gz	QXSOMKODNUSSQF-KDIYEYIXSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC(=O)[C@@H]1OC12CC(OC)C2	233714258	541324064	/nfs/dbraw/zinc/32/40/64/541324064.db2.gz	QXSOMKODNUSSQF-CRMOQAEOSA-N	0	0	186.207	0.496	10	30		ACEERN
CCOC1CC2(C1)O[C@H]2C(=O)OC	233734776	541324173	/nfs/dbraw/zinc/32/41/73/541324173.db2.gz	QKIZNRHLTNHCQN-CRMOQAEOSA-N	0	0	186.207	0.496	10	30		ACEERN
C=CCCCN1C(=O)[C@H]2C[C@H]2C1=O	308343409	541332861	/nfs/dbraw/zinc/33/28/61/541332861.db2.gz	SKTMJXFRHUFJAO-OCAPTIKFSA-N	0	0	179.219	0.958	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1CCCO1	320149559	541333254	/nfs/dbraw/zinc/33/32/54/541333254.db2.gz	NDSPKGDTDZMSPN-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H]1CCOC1	320122929	541333324	/nfs/dbraw/zinc/33/33/24/541333324.db2.gz	JAQUGWQELOOJQL-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1CCCO1	320149561	541333371	/nfs/dbraw/zinc/33/33/71/541333371.db2.gz	NDSPKGDTDZMSPN-IUCAKERBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H]1CCOC1	320122927	541333376	/nfs/dbraw/zinc/33/33/76/541333376.db2.gz	JAQUGWQELOOJQL-DTWKUNHWSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ccon1	320103795	541333409	/nfs/dbraw/zinc/33/34/09/541333409.db2.gz	FTEWBEAJGQYTHW-ZETCQYMHSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H]1CCCO1	320149562	541333423	/nfs/dbraw/zinc/33/34/23/541333423.db2.gz	NDSPKGDTDZMSPN-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ccoc1	320601777	541333429	/nfs/dbraw/zinc/33/34/29/541333429.db2.gz	BLOZBKZZHSPTDE-SECBINFHSA-N	0	0	195.218	0.946	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ccoc1	320601778	541333528	/nfs/dbraw/zinc/33/35/28/541333528.db2.gz	BLOZBKZZHSPTDE-VIFPVBQESA-N	0	0	195.218	0.946	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1CCOC1	320122926	541333542	/nfs/dbraw/zinc/33/35/42/541333542.db2.gz	JAQUGWQELOOJQL-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ccon1	320103792	541333669	/nfs/dbraw/zinc/33/36/69/541333669.db2.gz	FTEWBEAJGQYTHW-SSDOTTSWSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H]1CCCO1	320149560	541333680	/nfs/dbraw/zinc/33/36/80/541333680.db2.gz	NDSPKGDTDZMSPN-DTWKUNHWSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1CCOC1	320122930	541333696	/nfs/dbraw/zinc/33/36/96/541333696.db2.gz	JAQUGWQELOOJQL-RKDXNWHRSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCOCc1nc(N(C)C)no1	349603016	541336167	/nfs/dbraw/zinc/33/61/67/541336167.db2.gz	IYWCDHYRPDLIJB-UHFFFAOYSA-N	0	0	183.211	0.838	10	30		ACEERN
C=CCCCCNC(=O)CC(N)=O	388351754	541342315	/nfs/dbraw/zinc/34/23/15/541342315.db2.gz	ORPJGYPQXOEHID-UHFFFAOYSA-N	0	0	184.239	0.334	10	30		ACEERN
O=CCOCCOCC1CC1	400771802	541344311	/nfs/dbraw/zinc/34/43/11/541344311.db2.gz	XXSGPTCBTVHYFP-UHFFFAOYSA-N	0	0	158.197	0.629	10	30		ACEERN
COC(=O)C#Cc1nnc(C)s1	585143763	541345843	/nfs/dbraw/zinc/34/58/43/541345843.db2.gz	LQMOOCQNVSHMAG-UHFFFAOYSA-N	0	0	182.204	0.371	10	30		ACEERN
C=CCC1(O)CCS(=O)(=O)CC1	606264103	541347210	/nfs/dbraw/zinc/34/72/10/541347210.db2.gz	JVILUNWCYVVJAH-UHFFFAOYSA-N	0	0	190.264	0.502	10	30		ACEERN
C=C1CN(c2c(C=O)c(C)nn2C)C1	606263440	541347832	/nfs/dbraw/zinc/34/78/32/541347832.db2.gz	IUBOMQGUAMJFOY-UHFFFAOYSA-N	0	0	191.234	0.917	10	30		ACEERN
C#CCN(C)Cc1ccc(CO)o1	39395687	756963140	/nfs/dbraw/zinc/96/31/40/756963140.db2.gz	BNUROMOPVRQFAO-UHFFFAOYSA-N	0	0	179.219	0.837	10	30		ACEERN
O=C(CCS)NCCCS	59540389	756964716	/nfs/dbraw/zinc/96/47/16/756964716.db2.gz	AYTSRYMJYZSING-UHFFFAOYSA-N	0	0	179.310	0.742	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)C1CCOCC1	61672338	756965411	/nfs/dbraw/zinc/96/54/11/756965411.db2.gz	DZDLUMFEIUMLLJ-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C1CCOCC1	61672337	756966351	/nfs/dbraw/zinc/96/63/51/756966351.db2.gz	DZDLUMFEIUMLLJ-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCNc1ccccc1CC(N)=O	68990559	756968573	/nfs/dbraw/zinc/96/85/73/756968573.db2.gz	ILFYWABURDVWPB-UHFFFAOYSA-N	0	0	188.230	0.760	10	30		ACEERN
C#CCNc1ccn(C)n1	68990785	756968793	/nfs/dbraw/zinc/96/87/93/756968793.db2.gz	ZVIRPPXBDAVADG-UHFFFAOYSA-N	0	0	135.170	0.465	10	30		ACEERN
C#CCNc1cnn(CC)c1	68989779	756968809	/nfs/dbraw/zinc/96/88/09/756968809.db2.gz	AVTPJFSNGVTRIZ-UHFFFAOYSA-N	0	0	149.197	0.948	10	30		ACEERN
C#CCNc1ccc(C(N)=O)cn1	82375526	756969325	/nfs/dbraw/zinc/96/93/25/756969325.db2.gz	WENVIBREMGONON-UHFFFAOYSA-N	0	0	175.191	0.226	10	30		ACEERN
COC(=O)CNc1cccc(C#N)n1	81595314	756970045	/nfs/dbraw/zinc/97/00/45/756970045.db2.gz	BCKINBBVXMZHHP-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
C=CCNC(=O)c1nn(C)cc1C	82299255	756970146	/nfs/dbraw/zinc/97/01/46/756970146.db2.gz	IHTFPMYDOXKGGL-UHFFFAOYSA-N	0	0	179.223	0.644	10	30		ACEERN
COCC(=O)N1CCCC[C@H]1C#N	79809303	756970324	/nfs/dbraw/zinc/97/03/24/756970324.db2.gz	ZTFUYLWTPMXYES-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
COCC(=O)N1CCCC[C@@H]1C#N	79809300	756971410	/nfs/dbraw/zinc/97/14/10/756971410.db2.gz	ZTFUYLWTPMXYES-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
C=CCNC(=O)c1cccnn1	82299353	756971713	/nfs/dbraw/zinc/97/17/13/756971713.db2.gz	BYLZNIKZMLAXSV-UHFFFAOYSA-N	0	0	163.180	0.392	10	30		ACEERN
N#Cc1cccc(NCCC(N)=O)n1	81595494	756972279	/nfs/dbraw/zinc/97/22/79/756972279.db2.gz	RCIJBSWGEQTNKT-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
C#CC(=O)N(CC)CC	82266221	756972315	/nfs/dbraw/zinc/97/23/15/756972315.db2.gz	YAKHRCSPOPKWRP-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C#CCCNC(=O)c1ccncc1F	83094413	756975199	/nfs/dbraw/zinc/97/51/99/756975199.db2.gz	ZVVFCCRTAHLZMT-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C=CCOC(=O)NC[C@@H](C)CO	83218981	756975776	/nfs/dbraw/zinc/97/57/76/756975776.db2.gz	NQSRWXVOJLQRLH-SSDOTTSWSA-N	0	0	173.212	0.527	10	30		ACEERN
C=CCOC(=O)NCC[C@H](C)O	82994652	756975876	/nfs/dbraw/zinc/97/58/76/756975876.db2.gz	LZGKLKNDOKSGKH-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCOC(=O)NC[C@H](C)CO	83218979	756977306	/nfs/dbraw/zinc/97/73/06/756977306.db2.gz	NQSRWXVOJLQRLH-ZETCQYMHSA-N	0	0	173.212	0.527	10	30		ACEERN
C=CCOC(=O)N[C@@H](CO)C(C)C	86128726	756978290	/nfs/dbraw/zinc/97/82/90/756978290.db2.gz	BVSPEJAPCCCNEW-QMMMGPOBSA-N	0	0	187.239	0.916	10	30		ACEERN
C#CCNc1cc(OC)ncn1	85485059	756978394	/nfs/dbraw/zinc/97/83/94/756978394.db2.gz	HTICGKPNRGZFOM-UHFFFAOYSA-N	0	0	163.180	0.530	10	30		ACEERN
C=CCOC(=O)N[C@H](CO)C(C)C	86128195	756978549	/nfs/dbraw/zinc/97/85/49/756978549.db2.gz	BVSPEJAPCCCNEW-MRVPVSSYSA-N	0	0	187.239	0.916	10	30		ACEERN
C#CCNc1ccnc(C(=O)OC)n1	85447035	756978680	/nfs/dbraw/zinc/97/86/80/756978680.db2.gz	VGDLBIWUKSYNBE-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
CC(C)=CC(=O)N1CCNC[C@@H]1C#N	85806250	756978890	/nfs/dbraw/zinc/97/88/90/756978890.db2.gz	XXZHBDMJQSTCLB-VIFPVBQESA-N	0	0	193.250	0.277	10	30		ACEERN
CCNC(=O)Nc1c(C#N)cnn1C	86456203	756979004	/nfs/dbraw/zinc/97/90/04/756979004.db2.gz	XZYSHIBSZOMKKD-UHFFFAOYSA-N	0	0	193.210	0.433	10	30		ACEERN
CC(C)CC(=O)N1CCNC[C@H]1C#N	85806440	756979434	/nfs/dbraw/zinc/97/94/34/756979434.db2.gz	KBYOMLAQOYYGDW-SECBINFHSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(C)CC(=O)N1CCNC[C@@H]1C#N	85806437	756979450	/nfs/dbraw/zinc/97/94/50/756979450.db2.gz	KBYOMLAQOYYGDW-VIFPVBQESA-N	0	0	195.266	0.356	10	30		ACEERN
CC(C)=CC(=O)N1CCNC[C@H]1C#N	85806255	756979627	/nfs/dbraw/zinc/97/96/27/756979627.db2.gz	XXZHBDMJQSTCLB-SECBINFHSA-N	0	0	193.250	0.277	10	30		ACEERN
C#CCNc1ccnc(C(=O)OC)c1	85447037	756979952	/nfs/dbraw/zinc/97/99/52/756979952.db2.gz	YCGREVPTVOZOKM-UHFFFAOYSA-N	0	0	190.202	0.913	10	30		ACEERN
CC(C)(C)C(=O)N1CCNC[C@@H]1C#N	85806544	756980181	/nfs/dbraw/zinc/98/01/81/756980181.db2.gz	RWNQEMCQFWWNND-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
COC(=O)Nc1c(C#N)cnn1C	86456202	756980426	/nfs/dbraw/zinc/98/04/26/756980426.db2.gz	RGXLBVCGPCDZMY-UHFFFAOYSA-N	0	0	180.167	0.470	10	30		ACEERN
CC(C)(C)C(=O)N1CCNC[C@H]1C#N	85806549	756980658	/nfs/dbraw/zinc/98/06/58/756980658.db2.gz	RWNQEMCQFWWNND-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CCCCCNC(C)=O	104691568	756986495	/nfs/dbraw/zinc/98/64/95/756986495.db2.gz	JVGIKABPCMMNLM-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
C#CC(=O)N1CCCCO1	135338496	756991177	/nfs/dbraw/zinc/99/11/77/756991177.db2.gz	HTTVNTCSNDKVGI-UHFFFAOYSA-N	0	0	139.154	0.174	10	30		ACEERN
CN(C)c1cncc(C#N)n1	147768875	756993957	/nfs/dbraw/zinc/99/39/57/756993957.db2.gz	OWASQAOQIXDBEZ-UHFFFAOYSA-N	0	0	148.169	0.414	10	30		ACEERN
N#CC1(C(=O)NCC(F)F)CC1	147748544	756995849	/nfs/dbraw/zinc/99/58/49/756995849.db2.gz	BRGLIEQRVPQNAW-UHFFFAOYSA-N	0	0	174.150	0.671	10	30		ACEERN
N#Cc1ccnc(N)c1[N+](=O)[O-]	147474896	756995866	/nfs/dbraw/zinc/99/58/66/756995866.db2.gz	DTMWREWXUMUKDE-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C=CCNC(=O)CCCCCO	147799948	756996847	/nfs/dbraw/zinc/99/68/47/756996847.db2.gz	UBJIUTSRSQBYBV-UHFFFAOYSA-N	0	0	171.240	0.841	10	30		ACEERN
O=C(CCS)N1CCCC1	147459775	756997278	/nfs/dbraw/zinc/99/72/78/756997278.db2.gz	JKSPSQZTLKQMOQ-UHFFFAOYSA-N	0	0	159.254	0.929	10	30		ACEERN
CC#CC(=O)NCC	147891427	756998504	/nfs/dbraw/zinc/99/85/04/756998504.db2.gz	PYRJXLMSGKKKDU-UHFFFAOYSA-N	0	0	111.144	0.146	10	30		ACEERN
CC1CC(NS(=O)(=O)CC#N)C1	160102533	757001006	/nfs/dbraw/zinc/00/10/06/757001006.db2.gz	QQEXIMINJUIOQB-UHFFFAOYSA-N	0	0	188.252	0.228	10	30		ACEERN
C=C(C)CNS(=O)(=O)CC#N	160352743	757001044	/nfs/dbraw/zinc/00/10/44/757001044.db2.gz	BEIRLWJBTUAZDA-UHFFFAOYSA-N	0	0	174.225	0.005	10	30		ACEERN
C=C(C)CNC(=O)C(=O)OCC	160410863	757001196	/nfs/dbraw/zinc/00/11/96/757001196.db2.gz	LQIYLSBLCZZLFS-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
CN(CC(F)F)S(=O)(=O)CC#N	160085907	757001463	/nfs/dbraw/zinc/00/14/63/757001463.db2.gz	MDBYGZSGRAIZBY-UHFFFAOYSA-N	0	0	198.194	0.037	10	30		ACEERN
C[C@@H]1C[C@H]1CNS(=O)(=O)CC#N	160083246	757001550	/nfs/dbraw/zinc/00/15/50/757001550.db2.gz	BLCVAZOEXGDKRJ-RQJHMYQMSA-N	0	0	188.252	0.085	10	30		ACEERN
C=C(C)CNS(=O)(=O)[C@H](C)C#N	160352282	757001580	/nfs/dbraw/zinc/00/15/80/757001580.db2.gz	JNJXGYUXCJMPAV-SSDOTTSWSA-N	0	0	188.252	0.394	10	30		ACEERN
CC(C)OCCNC(=O)C1(C#N)CC1	159195339	757001856	/nfs/dbraw/zinc/00/18/56/757001856.db2.gz	RCFIJJPNMLSRIN-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C(C)CNC(=O)c1nc(C)n[nH]1	160408389	757002187	/nfs/dbraw/zinc/00/21/87/757002187.db2.gz	MDDYYXFGDIQPJD-UHFFFAOYSA-N	0	0	180.211	0.419	10	30		ACEERN
C=C(C)CNS(=O)(=O)[C@@H](C)C#N	160352161	757002461	/nfs/dbraw/zinc/00/24/61/757002461.db2.gz	JNJXGYUXCJMPAV-ZETCQYMHSA-N	0	0	188.252	0.394	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1cccnn1	161120135	757002762	/nfs/dbraw/zinc/00/27/62/757002762.db2.gz	BFJITZZFXVXRDK-ZCFIWIBFSA-N	0	0	176.179	0.575	10	30		ACEERN
C#CCCCN1C(=O)C[C@@H](C)C1=O	161069097	757002778	/nfs/dbraw/zinc/00/27/78/757002778.db2.gz	DNEQNEHOUYWTKX-MRVPVSSYSA-N	0	0	179.219	0.795	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1cccnn1	161119994	757003035	/nfs/dbraw/zinc/00/30/35/757003035.db2.gz	BFJITZZFXVXRDK-LURJTMIESA-N	0	0	176.179	0.575	10	30		ACEERN
C#CCCCN1C(=O)C[C@H](C)C1=O	161069231	757003063	/nfs/dbraw/zinc/00/30/63/757003063.db2.gz	DNEQNEHOUYWTKX-QMMMGPOBSA-N	0	0	179.219	0.795	10	30		ACEERN
N#CC1(C(=O)Nc2cccnn2)CC1	161120248	757003108	/nfs/dbraw/zinc/00/31/08/757003108.db2.gz	PYBIZFATLJQQNR-UHFFFAOYSA-N	0	0	188.190	0.719	10	30		ACEERN
N#CCCOC1COC1	165478871	757012534	/nfs/dbraw/zinc/01/25/34/757012534.db2.gz	BBLGTKXNIGKCOE-UHFFFAOYSA-N	0	0	127.143	0.315	10	30		ACEERN
C=CCOC(=O)N[C@@H]1COC(=O)C1	166249852	757015270	/nfs/dbraw/zinc/01/52/70/757015270.db2.gz	KRVIPCCRFQWRIY-LURJTMIESA-N	0	0	185.179	0.214	10	30		ACEERN
C=C(C)CNC(=O)C1(C#N)CC1	167603789	757016338	/nfs/dbraw/zinc/01/63/38/757016338.db2.gz	LMJZWAUTORCHJD-UHFFFAOYSA-N	0	0	164.208	0.982	10	30		ACEERN
C=C(C)CNc1ccc(C(N)=O)nn1	167619407	757017145	/nfs/dbraw/zinc/01/71/45/757017145.db2.gz	JKFINSFPUNPMEC-UHFFFAOYSA-N	0	0	192.222	0.564	10	30		ACEERN
C=CCCNS(=O)(=O)[C@@H](C)C#N	168661389	757018372	/nfs/dbraw/zinc/01/83/72/757018372.db2.gz	SFJZXALKCZXBAD-ZETCQYMHSA-N	0	0	188.252	0.394	10	30		ACEERN
C=CCOC(=O)NCC(C)(C)CO	168800046	757019113	/nfs/dbraw/zinc/01/91/13/757019113.db2.gz	NKRUMQCTZHZSAB-UHFFFAOYSA-N	0	0	187.239	0.917	10	30		ACEERN
C=CCCNS(=O)(=O)CC#N	168665751	757019297	/nfs/dbraw/zinc/01/92/97/757019297.db2.gz	ZQQBQIONVCNCIG-UHFFFAOYSA-N	0	0	174.225	0.005	10	30		ACEERN
C=CCCNS(=O)(=O)[C@H](C)C#N	168661474	757019695	/nfs/dbraw/zinc/01/96/95/757019695.db2.gz	SFJZXALKCZXBAD-SSDOTTSWSA-N	0	0	188.252	0.394	10	30		ACEERN
C#CCNC(=O)c1cc(O)cc(O)c1	170215105	757020661	/nfs/dbraw/zinc/02/06/61/757020661.db2.gz	QFDGPTQNXUWXKO-UHFFFAOYSA-N	0	0	191.186	0.461	10	30		ACEERN
CCCNC(=O)NCCS	170298203	757020764	/nfs/dbraw/zinc/02/07/64/757020764.db2.gz	PUGHLPZSKIERFE-UHFFFAOYSA-N	0	0	162.258	0.625	10	30		ACEERN
C=CCNC(=S)N1CC(C)(O)C1	170296949	757021516	/nfs/dbraw/zinc/02/15/16/757021516.db2.gz	CEFQSIGZXANFOM-UHFFFAOYSA-N	0	0	186.280	0.114	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCC[C@@H]1O	170277234	757021610	/nfs/dbraw/zinc/02/16/10/757021610.db2.gz	FVPSYUGTAYHFGZ-SFYZADRCSA-N	0	0	185.223	0.812	10	30		ACEERN
C=CCNC(=S)Nc1ccnn1C	170296722	757021771	/nfs/dbraw/zinc/02/17/71/757021771.db2.gz	KBLDNQGVYBZZAP-UHFFFAOYSA-N	0	0	196.279	0.893	10	30		ACEERN
O=C(CCS)Nc1ncccn1	170230782	757021802	/nfs/dbraw/zinc/02/18/02/757021802.db2.gz	ZUZZKMJJBYYIHR-UHFFFAOYSA-N	0	0	183.236	0.735	10	30		ACEERN
C=CCNC(=O)NCCS	170282424	757022025	/nfs/dbraw/zinc/02/20/25/757022025.db2.gz	YCVDVHCXHIICDJ-UHFFFAOYSA-N	0	0	160.242	0.401	10	30		ACEERN
C=CCNC(=S)NCCS	170296718	757022158	/nfs/dbraw/zinc/02/21/58/757022158.db2.gz	DCDOEMZEJFPBLV-UHFFFAOYSA-N	0	0	176.310	0.566	10	30		ACEERN
COCCCNC(=O)CCS	170230645	757022311	/nfs/dbraw/zinc/02/23/11/757022311.db2.gz	GEAQYKMVGYYLIG-UHFFFAOYSA-N	0	0	177.269	0.459	10	30		ACEERN
C=CCNC(=O)Nc1ccno1	170590626	757022597	/nfs/dbraw/zinc/02/25/97/757022597.db2.gz	ZMIYGISHTWHCIM-UHFFFAOYSA-N	0	0	167.168	0.982	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCC[C@@H]1O	170282406	757022621	/nfs/dbraw/zinc/02/26/21/757022621.db2.gz	MMOYMCKKIBLAGW-SFYZADRCSA-N	0	0	184.239	0.385	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCC[C@H]1O	170277238	757022687	/nfs/dbraw/zinc/02/26/87/757022687.db2.gz	FVPSYUGTAYHFGZ-HTQZYQBOSA-N	0	0	185.223	0.812	10	30		ACEERN
C#CCNC(=O)c1cnn(C)c1Cl	196799646	757026126	/nfs/dbraw/zinc/02/61/26/757026126.db2.gz	RPYRFTAUFZOZGZ-UHFFFAOYSA-N	0	0	197.625	0.437	10	30		ACEERN
C#C[C@@H](CC)[NH2+]Cc1cnnn1C	229888895	757034968	/nfs/dbraw/zinc/03/49/68/757034968.db2.gz	ANSNNEJADXIRFG-QMMMGPOBSA-N	0	0	178.239	0.317	10	30		ACEERN
C#C[C@H](CC)[NH2+]Cc1cnnn1C	229888900	757036513	/nfs/dbraw/zinc/03/65/13/757036513.db2.gz	ANSNNEJADXIRFG-MRVPVSSYSA-N	0	0	178.239	0.317	10	30		ACEERN
N#CCNc1ncc2c(n1)COC2	261121291	757049842	/nfs/dbraw/zinc/04/98/42/757049842.db2.gz	HGWKDVKWFFVVRT-UHFFFAOYSA-N	0	0	176.179	0.442	10	30		ACEERN
CCN(C)C(=O)CCC#N	258634361	757041622	/nfs/dbraw/zinc/04/16/22/757041622.db2.gz	FAGRRFUIPSXOCC-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
Cc1cnc(NCC#N)nc1	259309774	757042727	/nfs/dbraw/zinc/04/27/27/757042727.db2.gz	OYIWQBMUXYQGFU-UHFFFAOYSA-N	0	0	148.169	0.721	10	30		ACEERN
N#C[C@H]1CN(Cc2cc[nH]c2)CCO1	259750484	757043504	/nfs/dbraw/zinc/04/35/04/757043504.db2.gz	PRQLPFCKUZYEMN-JTQLQIEISA-N	0	0	191.234	0.739	10	30		ACEERN
Cc1ncc(C(=O)N(C)CC#N)cn1	259636776	757043868	/nfs/dbraw/zinc/04/38/68/757043868.db2.gz	LBMXPYVNCQTGJA-UHFFFAOYSA-N	0	0	190.206	0.381	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cc[nH]c1	259762875	757044038	/nfs/dbraw/zinc/04/40/38/757044038.db2.gz	ZQXCAHLJOWAQLX-SSDOTTSWSA-N	0	0	177.207	0.999	10	30		ACEERN
Cc1ccc(NCC#N)nn1	259371939	757044339	/nfs/dbraw/zinc/04/43/39/757044339.db2.gz	SRWNXTPGAKHYQD-UHFFFAOYSA-N	0	0	148.169	0.721	10	30		ACEERN
Cc1c[nH]nc1CN(C)CC#N	259485107	757044452	/nfs/dbraw/zinc/04/44/52/757044452.db2.gz	ATTGPHPAGBRBTO-UHFFFAOYSA-N	0	0	164.212	0.674	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cc[nH]c1	259762886	757044497	/nfs/dbraw/zinc/04/44/97/757044497.db2.gz	ZQXCAHLJOWAQLX-ZETCQYMHSA-N	0	0	177.207	0.999	10	30		ACEERN
N#Cc1ccnnc1Nc1cn[nH]c1	259653557	757044517	/nfs/dbraw/zinc/04/45/17/757044517.db2.gz	HOGMWFCASZGWJH-UHFFFAOYSA-N	0	0	186.178	0.815	10	30		ACEERN
CCc1oncc1C(=O)N(C)CC#N	259833327	757044702	/nfs/dbraw/zinc/04/47/02/757044702.db2.gz	FAGXBAMDVMFAKI-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
N#CCCC(=O)NCc1ccc[nH]1	258671386	757044718	/nfs/dbraw/zinc/04/47/18/757044718.db2.gz	JOPAKRCVWRHTNE-UHFFFAOYSA-N	0	0	177.207	0.935	10	30		ACEERN
N#C[C@@H]1CN(Cc2cc[nH]c2)CCO1	259750488	757045132	/nfs/dbraw/zinc/04/51/32/757045132.db2.gz	PRQLPFCKUZYEMN-SNVBAGLBSA-N	0	0	191.234	0.739	10	30		ACEERN
COC(=O)c1cnc(NCC#N)cn1	260238913	757045591	/nfs/dbraw/zinc/04/55/91/757045591.db2.gz	ILIKWMPZWPAOJR-UHFFFAOYSA-N	0	0	192.178	0.199	10	30		ACEERN
N#CCNc1ncnc2c1COCC2	260120055	757045766	/nfs/dbraw/zinc/04/57/66/757045766.db2.gz	CYNDPOCNJKXNOW-UHFFFAOYSA-N	0	0	190.206	0.485	10	30		ACEERN
CN(CC#N)C(=O)Cc1ccon1	260155113	757045799	/nfs/dbraw/zinc/04/57/99/757045799.db2.gz	SXHRWFUVYRXQFG-UHFFFAOYSA-N	0	0	179.179	0.199	10	30		ACEERN
COc1cc(N(C)[C@@H](C)C#N)ncn1	260173182	757045868	/nfs/dbraw/zinc/04/58/68/757045868.db2.gz	FUJVIKUVEIVXQP-ZETCQYMHSA-N	0	0	192.222	0.833	10	30		ACEERN
CC(C)(C)C(=O)N1CCOC[C@H]1C#N	260143274	757045891	/nfs/dbraw/zinc/04/58/91/757045891.db2.gz	SGJKVRGZARWNOA-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
N#C[C@H]1COCCN1Cc1cnco1	259955754	757045940	/nfs/dbraw/zinc/04/59/40/757045940.db2.gz	JAQQLEIJPUURHZ-QMMMGPOBSA-N	0	0	193.206	0.399	10	30		ACEERN
N#CCNc1ccc(N)cn1	260220569	757046027	/nfs/dbraw/zinc/04/60/27/757046027.db2.gz	VFBCQFREDAZQNE-UHFFFAOYSA-N	0	0	148.169	0.599	10	30		ACEERN
COc1cc(NCC#N)nc(C)n1	261110988	757046195	/nfs/dbraw/zinc/04/61/95/757046195.db2.gz	DGRUMSQVCHKIDB-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
COc1ncnc(NCC#N)c1C	261109000	757046640	/nfs/dbraw/zinc/04/66/40/757046640.db2.gz	CSNNHRBLQZXXKG-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
COc1cc(N(C)CC#N)ncn1	261082604	757046839	/nfs/dbraw/zinc/04/68/39/757046839.db2.gz	BXJPTSOQRKKEFP-UHFFFAOYSA-N	0	0	178.195	0.445	10	30		ACEERN
COc1cncnc1N(C)[C@@H](C)C#N	260194463	757046901	/nfs/dbraw/zinc/04/69/01/757046901.db2.gz	GOXWATLPPHTLOG-ZETCQYMHSA-N	0	0	192.222	0.833	10	30		ACEERN
Cn1cnc2cnc(NCC#N)nc21	260388801	757047014	/nfs/dbraw/zinc/04/70/14/757047014.db2.gz	OIGIKUFBIQLNJE-UHFFFAOYSA-N	0	0	188.194	0.299	10	30		ACEERN
N#C[C@@H]1CCN(Cc2cccnn2)C1	260294299	757046976	/nfs/dbraw/zinc/04/69/76/757046976.db2.gz	YYHKFVOQGSGICJ-VIFPVBQESA-N	0	0	188.234	0.822	10	30		ACEERN
N#C[C@@H]1CCN(Cc2cncnc2)C1	259994648	757047137	/nfs/dbraw/zinc/04/71/37/757047137.db2.gz	LKZMHCMBSILYTQ-VIFPVBQESA-N	0	0	188.234	0.822	10	30		ACEERN
Cn1ncc(C(=O)NCC#N)c1Cl	260162182	757047160	/nfs/dbraw/zinc/04/71/60/757047160.db2.gz	KWHJPGKWSQSRCT-UHFFFAOYSA-N	0	0	198.613	0.327	10	30		ACEERN
COc1ccc(N(C)[C@H](C)C#N)nn1	259931373	757047227	/nfs/dbraw/zinc/04/72/27/757047227.db2.gz	BFAHKDBTUNZUPQ-SSDOTTSWSA-N	0	0	192.222	0.833	10	30		ACEERN
N#C[C@H]1COCCN1Cc1ncco1	260268388	757047274	/nfs/dbraw/zinc/04/72/74/757047274.db2.gz	XTZQVBRUTYDSNF-QMMMGPOBSA-N	0	0	193.206	0.399	10	30		ACEERN
COC(=O)c1cc(NCC#N)ccn1	260241843	757047290	/nfs/dbraw/zinc/04/72/90/757047290.db2.gz	INQOGFHSQMRWFZ-UHFFFAOYSA-N	0	0	191.190	0.804	10	30		ACEERN
CC(C)(C#N)NC(=O)Cc1ccon1	260323944	757047337	/nfs/dbraw/zinc/04/73/37/757047337.db2.gz	ZOPWZXQHTOMCSL-UHFFFAOYSA-N	0	0	193.206	0.635	10	30		ACEERN
Cn1cnc2c(NCC#N)ncnc21	260538837	757047370	/nfs/dbraw/zinc/04/73/70/757047370.db2.gz	VGBZILRQDBQKBQ-UHFFFAOYSA-N	0	0	188.194	0.299	10	30		ACEERN
COc1c(C)ncnc1NCC#N	259923415	757047482	/nfs/dbraw/zinc/04/74/82/757047482.db2.gz	ACPDECFZZIRUTB-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
N#C[C@@H]1COCCN1Cc1ncco1	260268385	757047497	/nfs/dbraw/zinc/04/74/97/757047497.db2.gz	XTZQVBRUTYDSNF-MRVPVSSYSA-N	0	0	193.206	0.399	10	30		ACEERN
N#C[C@@H]1COCCN1Cc1cnco1	259955750	757047509	/nfs/dbraw/zinc/04/75/09/757047509.db2.gz	JAQQLEIJPUURHZ-MRVPVSSYSA-N	0	0	193.206	0.399	10	30		ACEERN
COC(=O)c1cnccc1NCC#N	260604747	757047556	/nfs/dbraw/zinc/04/75/56/757047556.db2.gz	YOFDOYVZEBNOGX-UHFFFAOYSA-N	0	0	191.190	0.804	10	30		ACEERN
N#C[C@H]1CCN(Cc2cc[nH]n2)C1	260277348	757047592	/nfs/dbraw/zinc/04/75/92/757047592.db2.gz	YFRNQZJALUNOJY-MRVPVSSYSA-N	0	0	176.223	0.755	10	30		ACEERN
N#C[C@@H]1CCN(Cc2ccncn2)C1	259871378	757047651	/nfs/dbraw/zinc/04/76/51/757047651.db2.gz	CQBMNUXOEZBLGP-VIFPVBQESA-N	0	0	188.234	0.822	10	30		ACEERN
COc1cc(N(C)[C@H](C)C#N)ncn1	260173179	757048279	/nfs/dbraw/zinc/04/82/79/757048279.db2.gz	FUJVIKUVEIVXQP-SSDOTTSWSA-N	0	0	192.222	0.833	10	30		ACEERN
Cc1nc(C#N)cnc1N(C)C	261125238	757047670	/nfs/dbraw/zinc/04/76/70/757047670.db2.gz	IKVSHDYEIFAQPZ-UHFFFAOYSA-N	0	0	162.196	0.723	10	30		ACEERN
COc1ccc(N(C)CC#N)nn1	260295158	757047878	/nfs/dbraw/zinc/04/78/78/757047878.db2.gz	VNWSMHPICMAQFM-UHFFFAOYSA-N	0	0	178.195	0.445	10	30		ACEERN
Cc1noc(N(C)CCC#N)n1	261110286	757047898	/nfs/dbraw/zinc/04/78/98/757047898.db2.gz	DERSJJHQXODKHL-UHFFFAOYSA-N	0	0	166.184	0.728	10	30		ACEERN
N#CCNc1ccc(N)nc1	260086260	757048050	/nfs/dbraw/zinc/04/80/50/757048050.db2.gz	NWFUBCZKXVBVCU-UHFFFAOYSA-N	0	0	148.169	0.599	10	30		ACEERN
COc1cncnc1N(C)[C@H](C)C#N	260194454	757048070	/nfs/dbraw/zinc/04/80/70/757048070.db2.gz	GOXWATLPPHTLOG-SSDOTTSWSA-N	0	0	192.222	0.833	10	30		ACEERN
CCC(=O)NCc1ccc(C#N)nc1	260277830	757048167	/nfs/dbraw/zinc/04/81/67/757048167.db2.gz	IITOVFRODXSGGE-UHFFFAOYSA-N	0	0	189.218	0.979	10	30		ACEERN
Cc1n[nH]c(C)c1CN(C)CC#N	261034278	757048257	/nfs/dbraw/zinc/04/82/57/757048257.db2.gz	BIQPOIGTSUPNIO-UHFFFAOYSA-N	0	0	178.239	0.982	10	30		ACEERN
COc1ccc(N(C)[C@@H](C)C#N)nn1	259931376	757048297	/nfs/dbraw/zinc/04/82/97/757048297.db2.gz	BFAHKDBTUNZUPQ-ZETCQYMHSA-N	0	0	192.222	0.833	10	30		ACEERN
Cc1cc(CC(=O)N(C)CC#N)no1	259849630	757048441	/nfs/dbraw/zinc/04/84/41/757048441.db2.gz	FXAKTHWYXRMDDQ-UHFFFAOYSA-N	0	0	193.206	0.508	10	30		ACEERN
CC(=O)N1CC[C@H](NCCC#N)C1	260134153	757048468	/nfs/dbraw/zinc/04/84/68/757048468.db2.gz	OOHMNHJOHSMSQM-VIFPVBQESA-N	0	0	181.239	0.110	10	30		ACEERN
N#C[C@H]1CCN(Cc2cncnc2)C1	259994647	757048545	/nfs/dbraw/zinc/04/85/45/757048545.db2.gz	LKZMHCMBSILYTQ-SECBINFHSA-N	0	0	188.234	0.822	10	30		ACEERN
COc1cc(C)nc(N(C)CC#N)n1	259967825	757048569	/nfs/dbraw/zinc/04/85/69/757048569.db2.gz	DSXGDMHPFQUQJC-UHFFFAOYSA-N	0	0	192.222	0.753	10	30		ACEERN
COC(=O)N1CCC(NCC#N)CC1	259932111	757048596	/nfs/dbraw/zinc/04/85/96/757048596.db2.gz	DKQQMMJBBIFCQV-UHFFFAOYSA-N	0	0	197.238	0.330	10	30		ACEERN
CC(=O)N1CC[C@@H](N(C)CCC#N)C1	260289506	757048680	/nfs/dbraw/zinc/04/86/80/757048680.db2.gz	WELHCHOSOJOYFF-SNVBAGLBSA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCNc1ncc2c(n1)CCC2	261114543	757048706	/nfs/dbraw/zinc/04/87/06/757048706.db2.gz	FLTZLAYDDKQPMV-UHFFFAOYSA-N	0	0	174.207	0.901	10	30		ACEERN
CC(C)(C)C(=O)N1CCOC[C@@H]1C#N	260143275	757048739	/nfs/dbraw/zinc/04/87/39/757048739.db2.gz	SGJKVRGZARWNOA-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
COC(=O)c1cccc(NCC#N)n1	260077969	757048781	/nfs/dbraw/zinc/04/87/81/757048781.db2.gz	BOJGPSRDWMFXFZ-UHFFFAOYSA-N	0	0	191.190	0.804	10	30		ACEERN
COc1ncnc(N(C)CC#N)c1C	260384780	757048794	/nfs/dbraw/zinc/04/87/94/757048794.db2.gz	OCSBYQJOVFHOMA-UHFFFAOYSA-N	0	0	192.222	0.753	10	30		ACEERN
COC(=O)c1cncc(NCC#N)n1	260492668	757048933	/nfs/dbraw/zinc/04/89/33/757048933.db2.gz	SLTGPFQBWYGJBL-UHFFFAOYSA-N	0	0	192.178	0.199	10	30		ACEERN
CC(=O)N1CC[C@@H](NCCC#N)C1	260134147	757049075	/nfs/dbraw/zinc/04/90/75/757049075.db2.gz	OOHMNHJOHSMSQM-SECBINFHSA-N	0	0	181.239	0.110	10	30		ACEERN
Cc1nc(C#N)cnc1N(C)CCO	260342235	757049132	/nfs/dbraw/zinc/04/91/32/757049132.db2.gz	MBNJHTSULNBDJL-UHFFFAOYSA-N	0	0	192.222	0.085	10	30		ACEERN
COc1nc(C)cc(N(C)CC#N)n1	259967894	757049287	/nfs/dbraw/zinc/04/92/87/757049287.db2.gz	DUYOYNIWDWRTRZ-UHFFFAOYSA-N	0	0	192.222	0.753	10	30		ACEERN
N#C[C@H]1CCN(Cc2cccnn2)C1	260294295	757049322	/nfs/dbraw/zinc/04/93/22/757049322.db2.gz	YYHKFVOQGSGICJ-SECBINFHSA-N	0	0	188.234	0.822	10	30		ACEERN
N#C[C@@H]1CCN(Cc2cc[nH]n2)C1	260277350	757049383	/nfs/dbraw/zinc/04/93/83/757049383.db2.gz	YFRNQZJALUNOJY-QMMMGPOBSA-N	0	0	176.223	0.755	10	30		ACEERN
COc1cc(N(C)CC#N)nc(C)n1	260329253	757049418	/nfs/dbraw/zinc/04/94/18/757049418.db2.gz	LNVMPUKTEQCUEM-UHFFFAOYSA-N	0	0	192.222	0.753	10	30		ACEERN
N#CCNc1cnccn1	260323256	757049476	/nfs/dbraw/zinc/04/94/76/757049476.db2.gz	ZYZPYRVNCYWYII-UHFFFAOYSA-N	0	0	134.142	0.412	10	30		ACEERN
COc1ccc(NCC#N)nn1	260356606	757049501	/nfs/dbraw/zinc/04/95/01/757049501.db2.gz	YOGDYVANZWVZBP-UHFFFAOYSA-N	0	0	164.168	0.421	10	30		ACEERN
N#C[C@H]1COCCN1Cc1cc[nH]c1	260149485	757049646	/nfs/dbraw/zinc/04/96/46/757049646.db2.gz	SDFUTTNLAYHLKP-JTQLQIEISA-N	0	0	191.234	0.739	10	30		ACEERN
N#C[C@@H]1COCCN1Cc1cc[nH]c1	260149488	757049774	/nfs/dbraw/zinc/04/97/74/757049774.db2.gz	SDFUTTNLAYHLKP-SNVBAGLBSA-N	0	0	191.234	0.739	10	30		ACEERN
CC(=O)N1CC[C@H](N(C)CCC#N)C1	260289505	757049799	/nfs/dbraw/zinc/04/97/99/757049799.db2.gz	WELHCHOSOJOYFF-JTQLQIEISA-N	0	0	195.266	0.453	10	30		ACEERN
COC(=O)c1ccc(NCC#N)nc1	260576659	757049817	/nfs/dbraw/zinc/04/98/17/757049817.db2.gz	WXTCMBXLFIFJHY-UHFFFAOYSA-N	0	0	191.190	0.804	10	30		ACEERN
N#C[C@H]1CCN(Cc2ccncn2)C1	259871374	757049859	/nfs/dbraw/zinc/04/98/59/757049859.db2.gz	CQBMNUXOEZBLGP-SECBINFHSA-N	0	0	188.234	0.822	10	30		ACEERN
C[C@@H](C#N)NC(=O)Cc1ccon1	260146687	757049867	/nfs/dbraw/zinc/04/98/67/757049867.db2.gz	SKIYLYDKNPAFRH-LURJTMIESA-N	0	0	179.179	0.245	10	30		ACEERN
CC(=O)NCc1cncc(C#N)c1	260234657	757050025	/nfs/dbraw/zinc/05/00/25/757050025.db2.gz	XQUGGQVBQUQNEC-UHFFFAOYSA-N	0	0	175.191	0.589	10	30		ACEERN
COc1nccc(NCC#N)n1	259942302	757050168	/nfs/dbraw/zinc/05/01/68/757050168.db2.gz	BZJLCYXNFXPEMC-UHFFFAOYSA-N	0	0	164.168	0.421	10	30		ACEERN
CN(CC#N)c1cnccn1	260191099	757050356	/nfs/dbraw/zinc/05/03/56/757050356.db2.gz	SWDVUVKWLPKJNY-UHFFFAOYSA-N	0	0	148.169	0.436	10	30		ACEERN
COc1cncnc1N(C)CC#N	261151965	757050842	/nfs/dbraw/zinc/05/08/42/757050842.db2.gz	SAZPLBQVXBJHRB-UHFFFAOYSA-N	0	0	178.195	0.445	10	30		ACEERN
COc1cc(NCC#N)ncn1	261155641	757050915	/nfs/dbraw/zinc/05/09/15/757050915.db2.gz	UNSUJJIJBDMKLB-UHFFFAOYSA-N	0	0	164.168	0.421	10	30		ACEERN
C=Cn1cc(N)c(C#N)n1	261196394	757051043	/nfs/dbraw/zinc/05/10/43/757051043.db2.gz	SRUOOXLSCZOLGW-UHFFFAOYSA-N	0	0	134.142	0.437	10	30		ACEERN
Cc1cc(N(C)C)nc(C#N)n1	261229088	757051089	/nfs/dbraw/zinc/05/10/89/757051089.db2.gz	YUVTTWVWRQFIRR-UHFFFAOYSA-N	0	0	162.196	0.723	10	30		ACEERN
N#CCNc1ncnc2c1COC2	261158930	757051215	/nfs/dbraw/zinc/05/12/15/757051215.db2.gz	VZQQPEXEHAQZNY-UHFFFAOYSA-N	0	0	176.179	0.442	10	30		ACEERN
C=C[C@H](OCC)C(=O)OC	300806399	757052142	/nfs/dbraw/zinc/05/21/42/757052142.db2.gz	AAEMUCGPSHTZBC-LURJTMIESA-N	0	0	144.170	0.751	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCC[C@H]1CO	300394313	757053095	/nfs/dbraw/zinc/05/30/95/757053095.db2.gz	OCNSRFSMZYIILE-VGMNWLOBSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCSCC(=O)NCC	300775550	757053116	/nfs/dbraw/zinc/05/31/16/757053116.db2.gz	ATFDTISQSMGHDU-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
C=C[C@@H](OCCCOC)C(=O)OC	300946397	757054876	/nfs/dbraw/zinc/05/48/76/757054876.db2.gz	FAKMBWYXYKAXKS-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
C=C[C@H](OCCCOC)C(=O)OC	300946398	757056617	/nfs/dbraw/zinc/05/66/17/757056617.db2.gz	FAKMBWYXYKAXKS-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ccnn1C	306161289	757057592	/nfs/dbraw/zinc/05/75/92/757057592.db2.gz	QAIKVISFYXMJTC-MRVPVSSYSA-N	0	0	178.239	0.764	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ccnn1C	306161293	757057768	/nfs/dbraw/zinc/05/77/68/757057768.db2.gz	QAIKVISFYXMJTC-QMMMGPOBSA-N	0	0	178.239	0.764	10	30		ACEERN
N#CC1(C(=O)N[C@@H]2CCC[C@@H]2O)CC1	306162208	757058152	/nfs/dbraw/zinc/05/81/52/757058152.db2.gz	MQQCRYVJZZTWCJ-SFYZADRCSA-N	0	0	194.234	0.320	10	30		ACEERN
C[C@H](C#N)N(C)Cc1csnn1	306203775	757059004	/nfs/dbraw/zinc/05/90/04/757059004.db2.gz	SPKKLORJOQISCQ-ZCFIWIBFSA-N	0	0	182.252	0.882	10	30		ACEERN
C=C(C)CN1CC(O)(CC#N)C1	306208012	757059203	/nfs/dbraw/zinc/05/92/03/757059203.db2.gz	ZPFKCUYBHOYMDY-UHFFFAOYSA-N	0	0	166.224	0.523	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1csnn1	306203773	757059409	/nfs/dbraw/zinc/05/94/09/757059409.db2.gz	SPKKLORJOQISCQ-LURJTMIESA-N	0	0	182.252	0.882	10	30		ACEERN
N#C[C@@H]1CCCN1C[C@H]1CCC(=O)N1	306295086	757060587	/nfs/dbraw/zinc/06/05/87/757060587.db2.gz	HOTZBOJEGMJHCY-BDAKNGLRSA-N	0	0	193.250	0.253	10	30		ACEERN
N#C[C@@H]1CCCN1C[C@@H]1CCC(=O)N1	306295088	757060816	/nfs/dbraw/zinc/06/08/16/757060816.db2.gz	HOTZBOJEGMJHCY-IUCAKERBSA-N	0	0	193.250	0.253	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)C#C	306294457	757061069	/nfs/dbraw/zinc/06/10/69/757061069.db2.gz	XXVRNDRRNBHACL-MRVPVSSYSA-N	0	0	164.208	0.331	10	30		ACEERN
Cc1cc(C#N)ccc1C(=O)NO	306294970	757061118	/nfs/dbraw/zinc/06/11/18/757061118.db2.gz	YNBRWBGNGXCFNV-UHFFFAOYSA-N	0	0	176.175	0.986	10	30		ACEERN
CN(C)c1ncc([N+](=O)[O-])cc1C#N	306339127	757062120	/nfs/dbraw/zinc/06/21/20/757062120.db2.gz	XKONWSWJCKCPJE-UHFFFAOYSA-N	0	0	192.178	0.927	10	30		ACEERN
CN(CC#N)Cc1cnc(N)nc1	306413768	757063971	/nfs/dbraw/zinc/06/39/71/757063971.db2.gz	NDTJPQCIYPJZNY-UHFFFAOYSA-N	0	0	177.211	0.014	10	30		ACEERN
C=C(C)C[N@H+]1C[C@H]2COC[C@@H](C1)O2	306480437	757066488	/nfs/dbraw/zinc/06/64/88/757066488.db2.gz	CHOSHOKUBMKIFB-AOOOYVTPSA-N	0	0	183.251	0.662	10	30		ACEERN
C#C[C@@H](C)N(C)CC(=O)N1CCCC1	769952383	674008562	/nfs/dbraw/zinc/00/85/62/674008562.db2.gz	BEUQBZYYIMXPTN-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
CC[C@@H](C)C[S@@](=O)CC=O	233835128	571736382	/nfs/dbraw/zinc/73/63/82/571736382.db2.gz	OCPAFJAYDCIYJX-XCBNKYQSSA-N	0	0	162.254	0.980	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)NCC	716830953	674026237	/nfs/dbraw/zinc/02/62/37/674026237.db2.gz	ZLJBMWYTIHYWCK-QMMMGPOBSA-N	0	0	184.239	0.344	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)N(C)C	716827685	674026254	/nfs/dbraw/zinc/02/62/54/674026254.db2.gz	IAZMIIURDHLFSR-QMMMGPOBSA-N	0	0	184.239	0.296	10	30		ACEERN
N#CCN(C(=O)COC1CC1)C1CC1	716833936	674026269	/nfs/dbraw/zinc/02/62/69/674026269.db2.gz	GOOVSKICNRPCFN-UHFFFAOYSA-N	0	0	194.234	0.680	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)C[C@@H](O)C1	306618174	757070909	/nfs/dbraw/zinc/07/09/09/757070909.db2.gz	RVWMCXGOIOGVJA-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[C@@H](COC)NCc1cocn1	716817667	674026275	/nfs/dbraw/zinc/02/62/75/674026275.db2.gz	FZOGWGLACSQLRZ-VIFPVBQESA-N	0	0	194.234	0.803	10	30		ACEERN
CC[C@H](C[C@H](C)O)NC(=O)[C@H](C)C#N	716811777	674026285	/nfs/dbraw/zinc/02/62/85/674026285.db2.gz	POYCZZCGLNAFRT-HRDYMLBCSA-N	0	0	198.266	0.812	10	30		ACEERN
C#CC[C@H](COC)NC(=O)OC	716827332	674026294	/nfs/dbraw/zinc/02/62/94/674026294.db2.gz	GBJQETLDKLMMIV-SSDOTTSWSA-N	0	0	171.196	0.381	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)NC(C)C	716847861	674026323	/nfs/dbraw/zinc/02/63/23/674026323.db2.gz	WOEIWLXFVQWVKE-VIFPVBQESA-N	0	0	198.266	0.732	10	30		ACEERN
C#CC[C@H](COC)NC(=O)NCC=C	716841831	674026337	/nfs/dbraw/zinc/02/63/37/674026337.db2.gz	HBERFSDEVIXEHU-SECBINFHSA-N	0	0	196.250	0.510	10	30		ACEERN
CC[C@H](C[C@@H](C)O)NC(=O)[C@H](C)C#N	716811779	674026352	/nfs/dbraw/zinc/02/63/52/674026352.db2.gz	POYCZZCGLNAFRT-IWSPIJDZSA-N	0	0	198.266	0.812	10	30		ACEERN
C=CCNC(=O)NC(C)(C)C#N	306702700	757073364	/nfs/dbraw/zinc/07/33/64/757073364.db2.gz	APXMQHVTKZCRDU-UHFFFAOYSA-N	0	0	167.212	0.774	10	30		ACEERN
C#CC[C@@H](COC)NCc1cc[nH]n1	716830704	674026391	/nfs/dbraw/zinc/02/63/91/674026391.db2.gz	XUIKGPQNHVYJFW-JTQLQIEISA-N	0	0	193.250	0.538	10	30		ACEERN
CN(CC#N)Cc1cncnc1	306696391	757073557	/nfs/dbraw/zinc/07/35/57/757073557.db2.gz	XJDJXTKROQPOEE-UHFFFAOYSA-N	0	0	162.196	0.432	10	30		ACEERN
CC#CCNCc1cnoc1	686226423	571905285	/nfs/dbraw/zinc/90/52/85/571905285.db2.gz	OEKJQYXSINMANZ-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
CC1(CC(=O)NO)CC1	306756197	757077057	/nfs/dbraw/zinc/07/70/57/757077057.db2.gz	LWKMMNRLPLZORN-UHFFFAOYSA-N	0	0	129.159	0.682	10	30		ACEERN
C=C[C@H]([NH2+]C1CCOCC1)C(=O)[O-]	300771186	571910683	/nfs/dbraw/zinc/91/06/83/571910683.db2.gz	BDFCXEZGTXREPV-QMMMGPOBSA-N	0	0	185.223	0.394	10	30		ACEERN
C[C@@H](NCc1cccs1)/C(N)=N/O	70605066	571681918	/nfs/dbraw/zinc/68/19/18/571681918.db2.gz	INWODMNIGVPHDZ-ZCFIWIBFSA-N	0	0	199.279	0.973	10	30		ACEERN
CC[C@@H](NCC(F)(F)F)/C(N)=N/O	70604585	571681922	/nfs/dbraw/zinc/68/19/22/571681922.db2.gz	UWPAKCAIQPRTIQ-SCSAIBSYSA-N	0	0	199.176	0.663	10	30		ACEERN
C=CCNC(=O)N1CC2(CCO2)C1	306840130	757078722	/nfs/dbraw/zinc/07/87/22/757078722.db2.gz	ACYZYYZJYVYUGW-UHFFFAOYSA-N	0	0	182.223	0.357	10	30		ACEERN
Cc1nnc(CN(C)[C@@H](C)C#N)n1C	687715421	571686461	/nfs/dbraw/zinc/68/64/61/571686461.db2.gz	PKSJXICFCQXQRZ-ZETCQYMHSA-N	0	0	193.254	0.467	10	30		ACEERN
C#CC(C)(C)N[C@H](CC)/C(N)=N/O	70607032	571686487	/nfs/dbraw/zinc/68/64/87/571686487.db2.gz	VZISXGWDVPOJQD-SSDOTTSWSA-N	0	0	183.255	0.513	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]2CC[C@@H]1O2	306820387	757079777	/nfs/dbraw/zinc/07/97/77/757079777.db2.gz	DLSGLGUPJHOLJS-PBXRRBTRSA-N	0	0	157.169	0.059	10	30		ACEERN
CCCNC(=O)CSC[C@H]1CO1	300780805	571922544	/nfs/dbraw/zinc/92/25/44/571922544.db2.gz	UVDKDKJGNOZTSJ-SSDOTTSWSA-N	0	0	189.280	0.645	10	30		ACEERN
C[C@@H]1C[C@H](CO)CN(CC#N)C1	307002726	757082522	/nfs/dbraw/zinc/08/25/22/757082522.db2.gz	CVIXEFABKAOAQW-BDAKNGLRSA-N	0	0	168.240	0.460	10	30		ACEERN
CCOC(=O)NC[C@@H](C)/C(N)=N/O	54155850	571688315	/nfs/dbraw/zinc/68/83/15/571688315.db2.gz	PQADSXPNJZMUTE-RXMQYKEDSA-N	0	0	189.215	0.115	10	30		ACEERN
C#CC[C@@H](NN)[C@@H](C)CSC	300778473	571922550	/nfs/dbraw/zinc/92/25/50/571922550.db2.gz	UAFWSYQMODTVLF-JGVFFNPUSA-N	0	0	172.297	0.841	10	30		ACEERN
CC1(C)C[C@@H](O)C(C#N)=[N+]1[O-]	687757226	571954273	/nfs/dbraw/zinc/95/42/73/571954273.db2.gz	XBCMIUAOVNTKGH-ZCFIWIBFSA-N	0	0	154.169	0.004	10	30		ACEERN
C[C@H]1C[C@H](CO)CN(CC#N)C1	307002728	757083567	/nfs/dbraw/zinc/08/35/67/757083567.db2.gz	CVIXEFABKAOAQW-IUCAKERBSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@H]1C[C@@H](CO)CN(CC#N)C1	307002727	757084142	/nfs/dbraw/zinc/08/41/42/757084142.db2.gz	CVIXEFABKAOAQW-DTWKUNHWSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@@H]1C[C@@H](CO)CN(CC#N)C1	307002729	757084670	/nfs/dbraw/zinc/08/46/70/757084670.db2.gz	CVIXEFABKAOAQW-RKDXNWHRSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@H]1CN(C(=O)CCS)C[C@@H]1O	307003740	757085036	/nfs/dbraw/zinc/08/50/36/757085036.db2.gz	JHZJTLZSECYJDT-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H](S)C(=O)N(C)C(C)(C)CO	235249543	571707122	/nfs/dbraw/zinc/70/71/22/571707122.db2.gz	NFDWXVQEJIZGET-ZCFIWIBFSA-N	0	0	191.296	0.534	10	30		ACEERN
N#C[C@H](C1CC1)[C@@H]1CCS1(=O)=O	214044468	571707125	/nfs/dbraw/zinc/70/71/25/571707125.db2.gz	ZWKAFTVYSKAPIE-SFYZADRCSA-N	0	0	185.248	0.723	10	30		ACEERN
CC1(C#N)CN(C(=O)[C@@H]2CCO2)C1	307259131	757087085	/nfs/dbraw/zinc/08/70/85/757087085.db2.gz	CJAZTFDXKSZEQO-ZETCQYMHSA-N	0	0	180.207	0.147	10	30		ACEERN
CC#CC(=O)N(C)C(C)C	307257619	757087604	/nfs/dbraw/zinc/08/76/04/757087604.db2.gz	CEYDRMPNNGAXSJ-UHFFFAOYSA-N	0	0	139.198	0.877	10	30		ACEERN
CC1(C#N)CN(C(=O)[C@H]2CCO2)C1	307259130	757088176	/nfs/dbraw/zinc/08/81/76/757088176.db2.gz	CJAZTFDXKSZEQO-SSDOTTSWSA-N	0	0	180.207	0.147	10	30		ACEERN
COC(=O)CCCN1CCC[C@@H]1C#N	70662451	571727136	/nfs/dbraw/zinc/72/71/36/571727136.db2.gz	HVCJZGLSJDGROJ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COC(=O)CCN1CCCC[C@@H]1C#N	70662735	571727144	/nfs/dbraw/zinc/72/71/44/571727144.db2.gz	BWERENIPEDRJQU-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COC(=O)CCN1CCC[C@@H]1C#N	70662469	571727169	/nfs/dbraw/zinc/72/71/69/571727169.db2.gz	PPSJCWJBYAHRDI-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
COC(=O)CCN1CCCC[C@H]1C#N	70662736	571727173	/nfs/dbraw/zinc/72/71/73/571727173.db2.gz	BWERENIPEDRJQU-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
N#CCCCC(=O)NO	307387566	757089570	/nfs/dbraw/zinc/08/95/70/757089570.db2.gz	DDOVMLILZJUWJN-UHFFFAOYSA-N	0	0	128.131	0.186	10	30		ACEERN
N#CCc1cc([N+](=O)[O-])cnc1N	214172128	571727192	/nfs/dbraw/zinc/72/71/92/571727192.db2.gz	JXIRNOQRXQAWIV-UHFFFAOYSA-N	0	0	178.151	0.638	10	30		ACEERN
CCOC[C@@H](O)CN1CCC[C@@H]1C#N	70662305	571727208	/nfs/dbraw/zinc/72/72/08/571727208.db2.gz	DIJBFYRQYXFWDV-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
COC[C@H](O)CN1CCCC[C@@H]1C#N	70662633	571727214	/nfs/dbraw/zinc/72/72/14/571727214.db2.gz	GTTHYNZCRAXPIP-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
C=CCCCN1C(=O)CC[C@@H]1CO	215765053	571917062	/nfs/dbraw/zinc/91/70/62/571917062.db2.gz	QATVSBGSMSVJSG-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
CC1=CC(=O)C(C)=C(N)C1=O	196421268	571974742	/nfs/dbraw/zinc/97/47/42/571974742.db2.gz	PGXGEGXJHPLMDD-UHFFFAOYSA-N	0	0	151.165	0.317	10	30		ACEERN
COCCC(=O)N1CCC[C@@H]1C#N	70662184	571727261	/nfs/dbraw/zinc/72/72/61/571727261.db2.gz	IIAYZKKCAODSCK-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
CC(C)OC(=O)CN1CCC[C@H]1C#N	70662315	571727275	/nfs/dbraw/zinc/72/72/75/571727275.db2.gz	PZBACIZFQINIJL-VIFPVBQESA-N	0	0	196.250	0.926	10	30		ACEERN
CN(CC#N)C(=O)C1=CCOCC1	307480110	757093088	/nfs/dbraw/zinc/09/30/88/757093088.db2.gz	GLLGUOHHLRTBRI-UHFFFAOYSA-N	0	0	180.207	0.315	10	30		ACEERN
C#CCOC1CCN(C(C)=O)CC1	307484093	757093106	/nfs/dbraw/zinc/09/31/06/757093106.db2.gz	IBJQHERJGQLVEP-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
CCN(C)C(=O)CN1CCC[C@H]1C#N	70662333	571727314	/nfs/dbraw/zinc/72/73/14/571727314.db2.gz	JHPVLJOASHNHGK-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCNS(=O)(=O)c1ccco1	307533681	757094079	/nfs/dbraw/zinc/09/40/79/757094079.db2.gz	MUVHPMGKVTYUPN-UHFFFAOYSA-N	0	0	186.192	0.081	10	30		ACEERN
C=CCNC(=O)N1CCC(=O)[C@H](C)C1	307541515	757094352	/nfs/dbraw/zinc/09/43/52/757094352.db2.gz	OBLCUDLCYIFDJJ-MRVPVSSYSA-N	0	0	196.250	0.793	10	30		ACEERN
C#C[C@H](O)CCCC[C@@H](O)C#C	59821625	571986928	/nfs/dbraw/zinc/98/69/28/571986928.db2.gz	DKMHWSZORFJMGI-UWVGGRQHSA-N	0	0	166.220	0.535	10	30		ACEERN
C=CC[C@@H](O)[C@@H](O)CC	206848888	571986930	/nfs/dbraw/zinc/98/69/30/571986930.db2.gz	GFZRLIFMQSTZOG-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
C=CCOCCN1CCCN1	400208235	571736402	/nfs/dbraw/zinc/73/64/02/571736402.db2.gz	ACYISPJQUYHDBN-UHFFFAOYSA-N	0	0	156.229	0.399	10	30		ACEERN
C=C[C@@H](C)[C@](C)(O)CO	196068798	571736433	/nfs/dbraw/zinc/73/64/33/571736433.db2.gz	KHSDWASLNCPEGJ-RNFRBKRXSA-N	0	0	130.187	0.552	10	30		ACEERN
O=C1C=C[C@@H](O)O[C@@]12CCCCO2	140080486	571992247	/nfs/dbraw/zinc/99/22/47/571992247.db2.gz	CJCYIDBHGRHXMF-IUCAKERBSA-N	0	0	184.191	0.357	10	30		ACEERN
CON(C)CC1(C#N)CC1	307675438	757095930	/nfs/dbraw/zinc/09/59/30/757095930.db2.gz	DMUQIYJWRLXSSV-UHFFFAOYSA-N	0	0	140.186	0.783	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC(C(F)F)C1	307675365	757096076	/nfs/dbraw/zinc/09/60/76/757096076.db2.gz	DGMKVSYKKZCIIN-YFKPBYRVSA-N	0	0	188.177	0.870	10	30		ACEERN
N#CC1=NO[C@@H]2OCCC[C@@H]12	24413568	571736458	/nfs/dbraw/zinc/73/64/58/571736458.db2.gz	CUTOJTAMRREWTH-FSPLSTOPSA-N	0	0	152.153	0.649	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC(C(F)F)C1	307675364	757097389	/nfs/dbraw/zinc/09/73/89/757097389.db2.gz	DGMKVSYKKZCIIN-RXMQYKEDSA-N	0	0	188.177	0.870	10	30		ACEERN
N#CCOC(=O)c1cnccn1	307665056	757097522	/nfs/dbraw/zinc/09/75/22/757097522.db2.gz	AISFHVMSFIHBFP-UHFFFAOYSA-N	0	0	163.136	0.157	10	30		ACEERN
COC(=O)c1cncnc1NCC#N	307677232	757097572	/nfs/dbraw/zinc/09/75/72/757097572.db2.gz	ITAXZUHSEZOXOB-UHFFFAOYSA-N	0	0	192.178	0.199	10	30		ACEERN
C=C[C@@H](CO)Nc1ncccc1C#N	307755915	757098821	/nfs/dbraw/zinc/09/88/21/757098821.db2.gz	FWCVWRFNDZJZGA-VIFPVBQESA-N	0	0	189.218	0.912	10	30		ACEERN
C#CCCCNC(=O)[C@H]1CCO1	308092205	757099632	/nfs/dbraw/zinc/09/96/32/757099632.db2.gz	UTLCFKNBITXVEK-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H](C)C(C)C	308167066	757099849	/nfs/dbraw/zinc/09/98/49/757099849.db2.gz	YCJCPEQBLGOOKM-BDAKNGLRSA-N	0	0	185.267	0.942	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CCSC	308150819	757100762	/nfs/dbraw/zinc/10/07/62/757100762.db2.gz	MOZGGUQFQGTWTQ-ZETCQYMHSA-N	0	0	189.280	0.403	10	30		ACEERN
C#CCCCCNC(=O)[C@H](C)O	308074839	757100824	/nfs/dbraw/zinc/10/08/24/757100824.db2.gz	CJDYZNBASIZJEO-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
C#CCCCOC(=O)C1COC1	308091573	757100952	/nfs/dbraw/zinc/10/09/52/757100952.db2.gz	UACXBAKHOZQCCP-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
C=CCS(=O)(=O)N1CCC[C@@H]1C	711064129	571875818	/nfs/dbraw/zinc/87/58/18/571875818.db2.gz	JSDPLTFUARITFG-QMMMGPOBSA-N	0	0	189.280	0.987	10	30		ACEERN
CN(C)[C@H]1C=C[C@H](C=O)O1	39061003	571875827	/nfs/dbraw/zinc/87/58/27/571875827.db2.gz	TYNWXFZINUXJPS-RNFRBKRXSA-N	0	0	141.170	0.028	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C=C/C(C)C	308148801	757101273	/nfs/dbraw/zinc/10/12/73/757101273.db2.gz	NENHNFDGNOMDMU-CYNONHLPSA-N	0	0	183.251	0.862	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](C)N(C)C)C(=O)[O-]	301049367	571875836	/nfs/dbraw/zinc/87/58/36/571875836.db2.gz	RKNLHSLHHFTPEI-HTQZYQBOSA-N	0	0	186.255	0.165	10	30		ACEERN
CC[C@@H]1O[C@@H]1CC=O	39128795	571998001	/nfs/dbraw/zinc/99/80/01/571998001.db2.gz	DZTSDSCHJAQJLM-NTSWFWBYSA-N	0	0	114.144	0.753	10	30		ACEERN
O=C[C@@H]1CCCC[C@H]1CO	39061081	571875859	/nfs/dbraw/zinc/87/58/59/571875859.db2.gz	PGBTZZUJBOBIHB-YUMQZZPRSA-N	0	0	142.198	0.984	10	30		ACEERN
O=C[C@H]1CCC[C@@H](CO)C1	39061098	571875863	/nfs/dbraw/zinc/87/58/63/571875863.db2.gz	ZNRSKXWAJYBOKO-JGVFFNPUSA-N	0	0	142.198	0.984	10	30		ACEERN
COCCCC[C@H](O)C=O	686320600	571881730	/nfs/dbraw/zinc/88/17/30/571881730.db2.gz	SAWDPGQTULUDOO-ZETCQYMHSA-N	0	0	146.186	0.363	10	30		ACEERN
CC(C)[C@]1(O)CC(N)=C(O)C1=O	39104494	571889210	/nfs/dbraw/zinc/88/92/10/571889210.db2.gz	DFNJPQBBNWWPMH-MRVPVSSYSA-N	0	0	171.196	0.075	10	30		ACEERN
C=C[C@@H](CO)NC(=S)NC(C)C	308074396	757102995	/nfs/dbraw/zinc/10/29/95/757102995.db2.gz	CSNMXQWRXFGFEF-ZETCQYMHSA-N	0	0	188.296	0.406	10	30		ACEERN
C/C=C\[C@@H](C#N)OC(N)=O	212002966	571903989	/nfs/dbraw/zinc/90/39/89/571903989.db2.gz	IQLYXJKLVCLXOA-KQLGLEPJSA-N	0	0	140.142	0.550	10	30		ACEERN
CN(C)C[C@@](C#N)(NC1CC1)C1CC1	68898811	572002132	/nfs/dbraw/zinc/00/21/32/572002132.db2.gz	TYWNRMGODOCEIE-LLVKDONJSA-N	0	0	193.294	0.972	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@@H](C)CO	300769170	571906401	/nfs/dbraw/zinc/90/64/01/571906401.db2.gz	AMZAPRIFKZRXPA-JGVFFNPUSA-N	0	0	187.239	0.027	10	30		ACEERN
C=CCN(C)C#N	78458334	571906412	/nfs/dbraw/zinc/90/64/12/571906412.db2.gz	VLQOKBZFQYDQOO-UHFFFAOYSA-N	0	0	96.133	0.585	10	30		ACEERN
COCC(COC)OCCCC#N	308125137	757105811	/nfs/dbraw/zinc/10/58/11/757105811.db2.gz	AIKBWUCQDVOPHF-UHFFFAOYSA-N	0	0	187.239	0.968	10	30		ACEERN
C#CCC(=O)N[C@H](C)CCCO	235443455	571909646	/nfs/dbraw/zinc/90/96/46/571909646.db2.gz	GVJCPKWFPRTPJU-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
OCCOCCON=C1CCC1	308074373	757105912	/nfs/dbraw/zinc/10/59/12/757105912.db2.gz	DRAKVDASVLVOTI-UHFFFAOYSA-N	0	0	173.212	0.552	10	30		ACEERN
C#CCCOC(=O)CSCC#N	308076482	757106162	/nfs/dbraw/zinc/10/61/62/757106162.db2.gz	FVSVXLFYCMOTEO-UHFFFAOYSA-N	0	0	183.232	0.810	10	30		ACEERN
CC#CCCNC(=O)[C@H](O)CC	393337753	571909668	/nfs/dbraw/zinc/90/96/68/571909668.db2.gz	MJGBSIKXTNRNPF-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
Cn1cc(C=NNC2CC2)cn1	308074310	757106662	/nfs/dbraw/zinc/10/66/62/757106662.db2.gz	DPRHUXIOSTXPMJ-UHFFFAOYSA-N	0	0	164.212	0.506	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1CCO1	308092207	757106927	/nfs/dbraw/zinc/10/69/27/757106927.db2.gz	UTLCFKNBITXVEK-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
N#CC1(CNCc2ncc[nH]2)CC1	308187419	757107499	/nfs/dbraw/zinc/10/74/99/757107499.db2.gz	KJDJDILOSXBNJI-UHFFFAOYSA-N	0	0	176.223	0.803	10	30		ACEERN
C[C@H](CC(F)(F)F)NC/C(N)=N/O	235445460	571910153	/nfs/dbraw/zinc/91/01/53/571910153.db2.gz	CSTDKCNVOKNOET-SCSAIBSYSA-N	0	0	199.176	0.663	10	30		ACEERN
C=CCOCNC(=O)C(=C)C	113395495	571910199	/nfs/dbraw/zinc/91/01/99/571910199.db2.gz	YJYYFKNMBUQELV-UHFFFAOYSA-N	0	0	155.197	0.839	10	30		ACEERN
C[C@@H](C=O)CCCO	39214954	571910227	/nfs/dbraw/zinc/91/02/27/571910227.db2.gz	CPELAHWINAFKBC-ZCFIWIBFSA-N	0	0	116.160	0.594	10	30		ACEERN
C[C@H](CCCO)NC(=O)CCS	235443962	571910254	/nfs/dbraw/zinc/91/02/54/571910254.db2.gz	FUCXTDHYKSXWAB-SSDOTTSWSA-N	0	0	191.296	0.584	10	30		ACEERN
Cc1nn(C)c(N=[N+]=[N-])nc1=O	39212572	571910267	/nfs/dbraw/zinc/91/02/67/571910267.db2.gz	ABZKQTJDBWFQKS-UHFFFAOYSA-N	0	0	166.144	0.426	10	30		ACEERN
C=C[C@H](COC)NCc1nccn1C	308499079	757110374	/nfs/dbraw/zinc/11/03/74/757110374.db2.gz	FOOCMJBUBQYBFL-SECBINFHSA-N	0	0	195.266	0.711	10	30		ACEERN
C=CC[C@@H](CO)Nc1cc(F)ncn1	316462490	757112234	/nfs/dbraw/zinc/11/22/34/757112234.db2.gz	SBAHAGBOFWQMNZ-ZETCQYMHSA-N	0	0	197.213	0.965	10	30		ACEERN
C=C[C@@H](COC)NCc1nccn1C	308499080	757111013	/nfs/dbraw/zinc/11/10/13/757111013.db2.gz	FOOCMJBUBQYBFL-VIFPVBQESA-N	0	0	195.266	0.711	10	30		ACEERN
CC(C)NC(=O)CNCCC#N	35133253	572012120	/nfs/dbraw/zinc/01/21/20/572012120.db2.gz	FSDAMXZTOLITNH-UHFFFAOYSA-N	0	0	169.228	0.014	10	30		ACEERN
Cc1cnc(SC/C(N)=N\O)nc1	42404560	572012126	/nfs/dbraw/zinc/01/21/26/572012126.db2.gz	NZDVCJQGAVROAX-UHFFFAOYSA-N	0	0	198.251	0.624	10	30		ACEERN
C=CC[C@@H](CO)Nc1cc(=O)[nH]cn1	316112029	757111885	/nfs/dbraw/zinc/11/18/85/757111885.db2.gz	QKZAWRGSKPXBHD-ZETCQYMHSA-N	0	0	195.222	0.531	10	30		ACEERN
C=CC[C@H](CO)Nc1cc(F)ncn1	316462489	757112463	/nfs/dbraw/zinc/11/24/63/757112463.db2.gz	SBAHAGBOFWQMNZ-SSDOTTSWSA-N	0	0	197.213	0.965	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)N1CCCC1	316319610	757112509	/nfs/dbraw/zinc/11/25/09/757112509.db2.gz	LFNWFCKBKQRDQU-VIFPVBQESA-N	0	0	198.266	0.729	10	30		ACEERN
C=CC[C@H](CO)NC(=O)N1CCCC1	316319607	757112745	/nfs/dbraw/zinc/11/27/45/757112745.db2.gz	LFNWFCKBKQRDQU-SECBINFHSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCN1CCC1=O	39216148	571910737	/nfs/dbraw/zinc/91/07/37/571910737.db2.gz	JMIYETBXECHWES-UHFFFAOYSA-N	0	0	111.144	0.405	10	30		ACEERN
C=CC[C@H](CO)Nc1cc(=O)[nH]cn1	316112028	757114070	/nfs/dbraw/zinc/11/40/70/757114070.db2.gz	QKZAWRGSKPXBHD-SSDOTTSWSA-N	0	0	195.222	0.531	10	30		ACEERN
COCCN(CC#N)CCCCO	316513712	757115165	/nfs/dbraw/zinc/11/51/65/757115165.db2.gz	UPDONIOIVSSNAT-UHFFFAOYSA-N	0	0	186.255	0.231	10	30		ACEERN
COC(=O)/C=C\C(C)(C)C=O	39342172	571922990	/nfs/dbraw/zinc/92/29/90/571922990.db2.gz	PQYQYXVPCDQASM-PLNGDYQASA-N	0	0	156.181	0.941	10	30		ACEERN
C#CCC(=C)CO	196141772	571922992	/nfs/dbraw/zinc/92/29/92/571922992.db2.gz	SONMATNSCBTKOY-UHFFFAOYSA-N	0	0	96.129	0.558	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](C)[C@@H]1CO	235580529	572020561	/nfs/dbraw/zinc/02/05/61/572020561.db2.gz	KOKIRIDBZFQEKW-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
CN[C@@](C)(C#N)CCO[C@H]1CCOC1	82455259	572021426	/nfs/dbraw/zinc/02/14/26/572021426.db2.gz	ARDWNACSTNNOJH-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)CCS	235527478	571960568	/nfs/dbraw/zinc/96/05/68/571960568.db2.gz	PRUCTTBIYBHMGH-BQBZGAKWSA-N	0	0	191.296	0.582	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](OC)C1)C(=O)[O-]	234792603	571960570	/nfs/dbraw/zinc/96/05/70/571960570.db2.gz	POMXIISVIRBSME-QMMMGPOBSA-N	0	0	185.223	0.348	10	30		ACEERN
CN[C@@](C)(C#N)CO[C@@H]1CCOC1	82455233	572021431	/nfs/dbraw/zinc/02/14/31/572021431.db2.gz	PDQZTGPEWUIBLJ-BDAKNGLRSA-N	0	0	184.239	0.294	10	30		ACEERN
C#C[C@@H](NC(=O)CC[C@@H](C)O)C(C)C	300821098	571963552	/nfs/dbraw/zinc/96/35/52/571963552.db2.gz	BBEXGXLCQNPJSV-NXEZZACHSA-N	0	0	197.278	0.921	10	30		ACEERN
COCCSCC/C(N)=N/O	35321987	572021447	/nfs/dbraw/zinc/02/14/47/572021447.db2.gz	WEGRHSOPUOKNLK-UHFFFAOYSA-N	0	0	178.257	0.503	10	30		ACEERN
CC[C@H]1SC(=N[N+](=O)[O-])NC1=O	687761666	571963571	/nfs/dbraw/zinc/96/35/71/571963571.db2.gz	VKTWBJRFMDTKNR-GSVOUGTGSA-N	0	0	189.196	0.176	10	30		ACEERN
C=CCO[C@H]1[C@H](O)OCC1(C)C	220845553	571965682	/nfs/dbraw/zinc/96/56/82/571965682.db2.gz	OVTABEKJCGMYLB-JGVFFNPUSA-N	0	0	172.224	0.932	10	30		ACEERN
C#CCN(CC#C)CC=C	32132811	571965729	/nfs/dbraw/zinc/96/57/29/571965729.db2.gz	SPMBGQALQDPPEN-UHFFFAOYSA-N	0	0	133.194	0.741	10	30		ACEERN
C=CCOCCNc1n[nH]cc1C#N	393440889	571965735	/nfs/dbraw/zinc/96/57/35/571965735.db2.gz	YZNKDXXVLZLKFY-UHFFFAOYSA-N	0	0	192.222	0.318	10	30		ACEERN
CO[C@@H]1CCCC[C@@]1(C#N)NCCO	234806249	571965738	/nfs/dbraw/zinc/96/57/38/571965738.db2.gz	SLLUGOSONFESDG-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
C[C@@](N)(C#N)CCCO[C@@H]1CCOC1	82455210	572022333	/nfs/dbraw/zinc/02/23/33/572022333.db2.gz	CRVZBGCABGCKCR-ZJUUUORDSA-N	0	0	198.266	0.813	10	30		ACEERN
CCN[C@H](C#N)CO[C@@H]1CCOC1	82455193	572022337	/nfs/dbraw/zinc/02/23/37/572022337.db2.gz	PORXLAJKWWHUJN-RKDXNWHRSA-N	0	0	184.239	0.294	10	30		ACEERN
C#CCC(CC#C)C(=O)NCC=C	379394114	757126721	/nfs/dbraw/zinc/12/67/21/757126721.db2.gz	WMTINEJQJCZDMP-UHFFFAOYSA-N	0	0	175.231	0.951	10	30		ACEERN
C#C[C@@H]([NH2+]C/C=C/C(=O)[O-])C(C)C	300889045	572023365	/nfs/dbraw/zinc/02/33/65/572023365.db2.gz	JRJQIJNYWHOFIA-VUHVRTRXSA-N	0	0	181.235	0.875	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)[C@@H](C)S	235536940	571970181	/nfs/dbraw/zinc/97/01/81/571970181.db2.gz	QNXSYOIQGSVEJO-DSYKOEDSSA-N	0	0	191.296	0.580	10	30		ACEERN
CON=CC(=O)N[C@@H]1C[C@H]1C1CC1	382197559	757128364	/nfs/dbraw/zinc/12/83/64/757128364.db2.gz	DETLHWNGJKEWHB-JGVFFNPUSA-N	0	0	182.223	0.533	10	30		ACEERN
C=C(C[NH2+][C@@H]1CC[C@H](OC)C1)C(=O)[O-]	234829235	571970747	/nfs/dbraw/zinc/97/07/47/571970747.db2.gz	LPTIVVXAGLBAGH-BDAKNGLRSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@@H](NN)[C@@]1(OCC)CCOC1	402147007	572024177	/nfs/dbraw/zinc/02/41/77/572024177.db2.gz	LWNVNXRWBOPWKG-RKDXNWHRSA-N	0	0	186.255	0.200	10	30		ACEERN
COCCOCCCN[C@H](C)C#N	234834191	571973817	/nfs/dbraw/zinc/97/38/17/571973817.db2.gz	AKUKLDLXROINKM-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
C=CC[C@@H](NN)c1cc(OC)n(C)n1	300906535	572039397	/nfs/dbraw/zinc/03/93/97/572039397.db2.gz	DRYOTYSFRNEEAB-SSDOTTSWSA-N	0	0	196.254	0.509	10	30		ACEERN
COC1=C(C)C(=O)[C@H](C)O1	32226984	571974241	/nfs/dbraw/zinc/97/42/41/571974241.db2.gz	BKCLZBQGPYWDHP-YFKPBYRVSA-N	0	0	142.154	0.852	10	30		ACEERN
Cc1ocnc1COS(C)(=O)=O	139781743	571974255	/nfs/dbraw/zinc/97/42/55/571974255.db2.gz	MHGKDDGHJUTFJR-UHFFFAOYSA-N	0	0	191.208	0.459	10	30		ACEERN
C=CCN(CC=C)C[C@H]([NH3+])C(=O)[O-]	81121801	571979361	/nfs/dbraw/zinc/97/93/61/571979361.db2.gz	PYJVHPXVNXTDPG-QMMMGPOBSA-N	0	0	184.239	0.072	10	30		ACEERN
CC(C)[C@H]1CC(=O)C(CO)=C[C@H]1O	13334166	571979373	/nfs/dbraw/zinc/97/93/73/571979373.db2.gz	HSDNJQOYFVNIMS-PSASIEDQSA-N	0	0	184.235	0.511	10	30		ACEERN
C#C[C@@H](C)[NH2+][C@@H](C(=O)[O-])C(C)C	232683400	571979397	/nfs/dbraw/zinc/97/93/97/571979397.db2.gz	AWDDRVAPZLKVLN-HTQZYQBOSA-N	0	0	169.224	0.707	10	30		ACEERN
CC1=C[C@@H](O)[C@@H](C(C)(C)O)CC1=O	13334161	571979460	/nfs/dbraw/zinc/97/94/60/571979460.db2.gz	CTYQZNRISQHJGF-IONNQARKSA-N	0	0	184.235	0.654	10	30		ACEERN
C=C[C@]1(O)CC(N(C)C)=CC1=O	13354617	571979476	/nfs/dbraw/zinc/97/94/76/571979476.db2.gz	KQIZPZJKGDYRJW-VIFPVBQESA-N	0	0	167.208	0.322	10	30		ACEERN
C=CC[C@H](NN)c1ccc(OC)nn1	234865646	571979484	/nfs/dbraw/zinc/97/94/84/571979484.db2.gz	WJZSDOLRQFXPDE-ZETCQYMHSA-N	0	0	194.238	0.566	10	30		ACEERN
C[C@H]1OCC[C@@]1(C#N)OCCCO	235598038	572042281	/nfs/dbraw/zinc/04/22/81/572042281.db2.gz	ZUKNUQSPGSKERB-BDAKNGLRSA-N	0	0	185.223	0.457	10	30		ACEERN
CC1=CC[C@H]([C@@](C)(O)CO)CC1=O	13334179	571979906	/nfs/dbraw/zinc/97/99/06/571979906.db2.gz	AOKPDATZUBLDMG-WPRPVWTQSA-N	0	0	184.235	0.655	10	30	endogenous,in-man	ACEERN
CC(C)C1=CC(=O)[C@@](C)(O)[C@@H](O)C1	13334146	571979935	/nfs/dbraw/zinc/97/99/35/571979935.db2.gz	NKLGQYGFHSRLPK-VHSXEESVSA-N	0	0	184.235	0.654	10	30		ACEERN
CC(C)C1=C[C@H](O)[C@](C)(O)CC1=O	13334132	571980002	/nfs/dbraw/zinc/98/00/02/571980002.db2.gz	CCPNLZBISLASNP-VHSXEESVSA-N	0	0	184.235	0.654	10	30		ACEERN
C=C(C)CN(C)c1ncncc1CO	300841300	571980695	/nfs/dbraw/zinc/98/06/95/571980695.db2.gz	GQNHRXASQGFJQD-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
CO[C@H]1CN(CCC#N)C[C@@H]1OC	234869125	571981095	/nfs/dbraw/zinc/98/10/95/571981095.db2.gz	YOGRBNDSEFWVPF-IUCAKERBSA-N	0	0	184.239	0.246	10	30		ACEERN
C[C@H](S)C(=O)N(CC#N)CC#N	235547451	571981112	/nfs/dbraw/zinc/98/11/12/571981112.db2.gz	XIEFVOWRRXNAKN-LURJTMIESA-N	0	0	183.236	0.180	10	30		ACEERN
CCON(CC)CC#N	401224971	757150662	/nfs/dbraw/zinc/15/06/62/757150662.db2.gz	JXMBTLSIEIOSST-UHFFFAOYSA-N	0	0	128.175	0.783	10	30		ACEERN
C=CCn1cc([C@H](C)O)nn1	401815324	757153384	/nfs/dbraw/zinc/15/33/84/757153384.db2.gz	BDCGRVKBGGMEPV-LURJTMIESA-N	0	0	153.185	0.517	10	30		ACEERN
C#CCN(C)c1cncc(C#N)n1	401429479	757155610	/nfs/dbraw/zinc/15/56/10/757155610.db2.gz	UBDCYVNMSXHQFO-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
C#C[C@H](O)C(C)(C)CCCO	196434228	571983169	/nfs/dbraw/zinc/98/31/69/571983169.db2.gz	NSEUZBPHJGFKHN-QMMMGPOBSA-N	0	0	156.225	0.779	10	30		ACEERN
O=C1C=CC(=CNO)C=C1	100534127	571983175	/nfs/dbraw/zinc/98/31/75/571983175.db2.gz	QDAQNVSBYCWTML-UHFFFAOYSA-N	0	0	137.138	0.544	10	30	in-vitro	ACEERN
C=CCn1cc([C@@H](C)O)nn1	401815325	757157340	/nfs/dbraw/zinc/15/73/40/757157340.db2.gz	BDCGRVKBGGMEPV-ZCFIWIBFSA-N	0	0	153.185	0.517	10	30		ACEERN
N#Cc1cncc(N2CC=CC2)n1	401427693	757160693	/nfs/dbraw/zinc/16/06/93/757160693.db2.gz	SOBVGJVBUWIVCS-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
CCC[C@H](C#N)C(=O)N(C)CCCO	300849603	571985662	/nfs/dbraw/zinc/98/56/62/571985662.db2.gz	SJWGUVZABYDTLS-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
COC1=C(OC)C(=O)C=C1	13484486	571985688	/nfs/dbraw/zinc/98/56/88/571985688.db2.gz	IVKAVTIGVVVNQS-UHFFFAOYSA-N	0	0	140.138	0.630	10	30		ACEERN
CCCn1nncc1[C@@H](C#N)CO	300847475	571985760	/nfs/dbraw/zinc/98/57/60/571985760.db2.gz	JJBFIIZHDPNSIV-ZETCQYMHSA-N	0	0	180.211	0.288	10	30		ACEERN
C#C[C@@H](C)Nc1nccnc1F	402753357	757164612	/nfs/dbraw/zinc/16/46/12/757164612.db2.gz	BHXPIRRPBSDWDF-ZCFIWIBFSA-N	0	0	165.171	1.049	10	30		ACEERN
C=CCC(=O)N[C@H](CO)CCOC	300856337	571986479	/nfs/dbraw/zinc/98/64/79/571986479.db2.gz	LOVVVNWJILWPNW-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
CC#C[C@H](O)C[C@H](C)CCO	196165302	571986488	/nfs/dbraw/zinc/98/64/88/571986488.db2.gz	NBPDNLBUWIINGK-BDAKNGLRSA-N	0	0	156.225	0.779	10	30		ACEERN
C=CCOCCNc1nccnc1F	402602873	757165248	/nfs/dbraw/zinc/16/52/48/757165248.db2.gz	RWKQDGAWQODVLM-UHFFFAOYSA-N	0	0	197.213	0.652	10	30		ACEERN
CCOC(=O)/C=N/C(C)=O	34060420	572051367	/nfs/dbraw/zinc/05/13/67/572051367.db2.gz	PXVIDRYIYBKZJW-QPJJXVBHSA-N	0	0	143.142	0.167	10	30		ACEERN
CNC(=O)[C@@H](C)CN(C)[C@H](C)C#N	300212074	571986596	/nfs/dbraw/zinc/98/65/96/571986596.db2.gz	NYLMHOBEHRUZCO-JGVFFNPUSA-N	0	0	183.255	0.212	10	30		ACEERN
C=CC[C@H](CO)Nc1nccnc1F	402610138	757167343	/nfs/dbraw/zinc/16/73/43/757167343.db2.gz	WMLUXTUYAZEFGY-SSDOTTSWSA-N	0	0	197.213	0.387	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@H](C)C(=O)NC	300213351	571986959	/nfs/dbraw/zinc/98/69/59/571986959.db2.gz	RXARPKXCUMONKC-DTWKUNHWSA-N	0	0	197.282	0.602	10	30		ACEERN
C=CC[C@@H](NN)c1ccc(OC)nn1	234887798	571987519	/nfs/dbraw/zinc/98/75/19/571987519.db2.gz	WJZSDOLRQFXPDE-SSDOTTSWSA-N	0	0	194.238	0.566	10	30		ACEERN
CCC(C)C(=O)C(=O)COC	238181854	571987520	/nfs/dbraw/zinc/98/75/20/571987520.db2.gz	RJKHTRYFJVRCBV-SSDOTTSWSA-N	0	0	158.197	0.529	10	30		ACEERN
C=CCC(=O)N[C@@H](CO)CCOC	300856335	571987525	/nfs/dbraw/zinc/98/75/25/571987525.db2.gz	LOVVVNWJILWPNW-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CC[C@@H](CO)Nc1nccnc1F	402610140	757168905	/nfs/dbraw/zinc/16/89/05/757168905.db2.gz	WMLUXTUYAZEFGY-ZETCQYMHSA-N	0	0	197.213	0.387	10	30		ACEERN
C#C[C@H](C)Nc1nccnc1F	402753356	757168928	/nfs/dbraw/zinc/16/89/28/757168928.db2.gz	BHXPIRRPBSDWDF-LURJTMIESA-N	0	0	165.171	1.049	10	30		ACEERN
C[C@H]1COC[C@@H]1CC=O	196164572	571987550	/nfs/dbraw/zinc/98/75/50/571987550.db2.gz	GRJBHILFODNVHK-BQBZGAKWSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)[C@H](C)S	300211515	571987612	/nfs/dbraw/zinc/98/76/12/571987612.db2.gz	QNXSYOIQGSVEJO-ACZMJKKPSA-N	0	0	191.296	0.580	10	30		ACEERN
CCO[C@@H]1CC[C@H](O)[C@@H](CC#N)O1	34076099	572053350	/nfs/dbraw/zinc/05/33/50/572053350.db2.gz	GOERPNIAWSFVDJ-YIZRAAEISA-N	0	0	185.223	0.803	10	30		ACEERN
C#CC[C@]1(O)C=C(Cl)C(=O)C1	196175956	571990023	/nfs/dbraw/zinc/99/00/23/571990023.db2.gz	MUSXXXPMPZYSKI-QMMMGPOBSA-N	0	0	170.595	0.836	10	30		ACEERN
CC1=CC(=O)[C@@H](O)C1	196171247	571990328	/nfs/dbraw/zinc/99/03/28/571990328.db2.gz	UGNQDEPVSMDDQI-LURJTMIESA-N	0	0	112.128	0.266	10	30		ACEERN
C#C[C@@H](CC)Nc1nccnc1F	402802767	757173278	/nfs/dbraw/zinc/17/32/78/757173278.db2.gz	XVCZVJOUEBCBEK-ZETCQYMHSA-N	0	0	179.198	1.439	10	30		ACEERN
C=CS(=O)(=O)NC(C)(C)C#N	34156900	572060164	/nfs/dbraw/zinc/06/01/64/572060164.db2.gz	WFHSZHJKZYUOPV-UHFFFAOYSA-N	0	0	174.225	0.351	10	30		ACEERN
C[C@@H]1C[C@@H]1CN(C)C[C@H](N)C#N	82649689	572070206	/nfs/dbraw/zinc/07/02/06/572070206.db2.gz	FFXGETRKBCHWRF-IWSPIJDZSA-N	0	0	167.256	0.425	10	30		ACEERN
CN(CCC#N)c1nccnc1F	402768647	757175817	/nfs/dbraw/zinc/17/58/17/757175817.db2.gz	HWGOERXFVOWRRM-UHFFFAOYSA-N	0	0	180.186	0.966	10	30		ACEERN
N#CC(=O)c1ccc(C(=O)C=O)cc1	140054676	571992900	/nfs/dbraw/zinc/99/29/00/571992900.db2.gz	JXTRIICRBBISOW-UHFFFAOYSA-N	0	0	187.154	0.774	10	30		ACEERN
CCN1CC(C)(C)NC(=O)[C@H]1CC#N	219491391	571992903	/nfs/dbraw/zinc/99/29/03/571992903.db2.gz	CQXVNKVNDMNOCO-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC[C@@H](CF)C1	711497845	571992941	/nfs/dbraw/zinc/99/29/41/571992941.db2.gz	ZXAZQGRSWURWCN-UTLUCORTSA-N	0	0	199.273	0.907	10	30		ACEERN
C#C[C@H](CC)Nc1nccnc1F	402802765	757177883	/nfs/dbraw/zinc/17/78/83/757177883.db2.gz	XVCZVJOUEBCBEK-SSDOTTSWSA-N	0	0	179.198	1.439	10	30		ACEERN
O=C(NO)[C@@H]1CC[C@@H]2C[C@@H]2C1	403459324	757178678	/nfs/dbraw/zinc/17/86/78/757178678.db2.gz	ZZMXRMXKPNWYMO-FSDSQADBSA-N	0	0	155.197	0.928	10	30		ACEERN
O=C(NO)[C@@H]1CC[C@H]2C[C@H]2C1	403459333	757179431	/nfs/dbraw/zinc/17/94/31/757179431.db2.gz	ZZMXRMXKPNWYMO-XVMARJQXSA-N	0	0	155.197	0.928	10	30		ACEERN
CC(C)N1CCN(C)C(=O)[C@@H]1CC#N	219491668	571993318	/nfs/dbraw/zinc/99/33/18/571993318.db2.gz	GDSRTLVSYWAHBR-VIFPVBQESA-N	0	0	195.266	0.451	10	30		ACEERN
CC1=CC(=O)C2=S(O)[C@@H]1S2	140018198	571993324	/nfs/dbraw/zinc/99/33/24/571993324.db2.gz	CTXAUHABFQKZNN-JFWOZONXSA-N	0	0	174.246	0.663	10	30		ACEERN
C=C[C@H](C)C(=O)OC	139991954	571993349	/nfs/dbraw/zinc/99/33/49/571993349.db2.gz	MXUWGYXCKWBYRH-YFKPBYRVSA-N	0	0	114.144	0.982	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC[C@H](CF)C1	711497841	571993354	/nfs/dbraw/zinc/99/33/54/571993354.db2.gz	ZXAZQGRSWURWCN-OPRDCNLKSA-N	0	0	199.273	0.907	10	30		ACEERN
C[C@H](S)C(=O)N[C@H](C)[C@@H](C)CO	235561373	571993358	/nfs/dbraw/zinc/99/33/58/571993358.db2.gz	GVGAUYPFPWNVDD-XVMARJQXSA-N	0	0	191.296	0.438	10	30		ACEERN
CCOC[C@H](C)OCC=O	233760493	571994254	/nfs/dbraw/zinc/99/42/54/571994254.db2.gz	CCSYCPUZLWBRAJ-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
C=CCOc1nc(C)ncc1CO	300862999	571994276	/nfs/dbraw/zinc/99/42/76/571994276.db2.gz	IZWHIVGIQOYWLL-UHFFFAOYSA-N	0	0	180.207	0.842	10	30		ACEERN
CC1=CC(=O)C2=S(O)[C@@H]1S2	140018461	571994315	/nfs/dbraw/zinc/99/43/15/571994315.db2.gz	CTXAUHABFQKZNN-VGIXGZPDSA-N	0	0	174.246	0.663	10	30		ACEERN
CC1=CC(=O)C2=S(O)[C@@H]1S2	140018048	571994330	/nfs/dbraw/zinc/99/43/30/571994330.db2.gz	CTXAUHABFQKZNN-BAJZRUMYSA-N	0	0	174.246	0.663	10	30		ACEERN
NC=CC(=O)C(F)(F)Cl	207012196	571994335	/nfs/dbraw/zinc/99/43/35/571994335.db2.gz	ULAOLFVKMMJBCC-OWOJBTEDSA-N	0	0	155.531	0.860	10	30		ACEERN
C=CCCn1cc([C@@H](C)O)nn1	404445292	757185426	/nfs/dbraw/zinc/18/54/26/757185426.db2.gz	DQEWCBVVGNUTHU-SSDOTTSWSA-N	0	0	167.212	0.908	10	30		ACEERN
CO[C@@H](C)C(=O)NCC1(CC#N)CC1	404119431	757186311	/nfs/dbraw/zinc/18/63/11/757186311.db2.gz	HEUXNTJCMHHOBJ-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CCO[C@@](C)(C(=O)[O-])C1	711509054	571995405	/nfs/dbraw/zinc/99/54/05/571995405.db2.gz	KYEUDFOSJVRSKT-WCBMZHEXSA-N	0	0	199.250	0.736	10	30		ACEERN
CCOC(=O)C1=NN[C@@](C)(C#N)C1	34589081	571995422	/nfs/dbraw/zinc/99/54/22/571995422.db2.gz	FMBRMKATMFZDGM-MRVPVSSYSA-N	0	0	181.195	0.181	10	30		ACEERN
CC(C)[C@H](O)C[NH+]1CCC(C=O)CC1	300870049	571995423	/nfs/dbraw/zinc/99/54/23/571995423.db2.gz	KMYNHKBLZGPCBG-LLVKDONJSA-N	0	0	199.294	0.914	10	30		ACEERN
CC[C@@H](C#N)N[C@H](CO)CCOC	300869185	571995477	/nfs/dbraw/zinc/99/54/77/571995477.db2.gz	MZYGROOUFCEJPZ-IUCAKERBSA-N	0	0	186.255	0.276	10	30		ACEERN
CO[C@H](C)C(=O)NCC1(CC#N)CC1	404119429	757190338	/nfs/dbraw/zinc/19/03/38/757190338.db2.gz	HEUXNTJCMHHOBJ-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOC(=O)C1=NN[C@](C)(C#N)C1	34589083	571996640	/nfs/dbraw/zinc/99/66/40/571996640.db2.gz	FMBRMKATMFZDGM-QMMMGPOBSA-N	0	0	181.195	0.181	10	30		ACEERN
CCOCC(=O)NCC1(CC#N)CC1	404112526	757193042	/nfs/dbraw/zinc/19/30/42/757193042.db2.gz	DYXSURJCLDEYDG-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=CCCn1cc([C@H](C)O)nn1	404445299	757193191	/nfs/dbraw/zinc/19/31/91/757193191.db2.gz	DQEWCBVVGNUTHU-ZETCQYMHSA-N	0	0	167.212	0.908	10	30		ACEERN
CCCC[C@H]1N/C(=N\O)CNC1=O	39115147	571996731	/nfs/dbraw/zinc/99/67/31/571996731.db2.gz	NELBQMZXFGVYDZ-ZCFIWIBFSA-N	0	0	185.227	0.052	10	30		ACEERN
CO[C@H](C)C=NOCC(=O)N(C)C	393446037	571996741	/nfs/dbraw/zinc/99/67/41/571996741.db2.gz	AMHHPVAPSCKTBO-SSDOTTSWSA-N	0	0	188.227	0.112	10	30		ACEERN
C#C[C@H](N[C@@H](C)C(=O)OC)C(C)C	300869470	571996743	/nfs/dbraw/zinc/99/67/43/571996743.db2.gz	HKMZLFIZYBNMNZ-IUCAKERBSA-N	0	0	183.251	0.795	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)NO)O1	88141468	571996759	/nfs/dbraw/zinc/99/67/59/571996759.db2.gz	BVBHRZMSFQKEIS-UHNVWZDZSA-N	0	0	145.158	0.059	10	30		ACEERN
CC(C)(C)n1nnc(C#N)n1	149275582	571996768	/nfs/dbraw/zinc/99/67/68/571996768.db2.gz	ZJIQJGKIQCQHKP-UHFFFAOYSA-N	0	0	151.173	0.300	10	30		ACEERN
CCC1C(C)C(=O)C(=O)[C@H]1O	207030071	571996772	/nfs/dbraw/zinc/99/67/72/571996772.db2.gz	VNTNLYJGTQCPPT-JGVFFNPUSA-N	0	0	156.181	0.017	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)NO)O1	88141469	571996783	/nfs/dbraw/zinc/99/67/83/571996783.db2.gz	BVBHRZMSFQKEIS-WHFBIAKZSA-N	0	0	145.158	0.059	10	30		ACEERN
C#C[C@H](N[C@H](C)C(=O)OC)C(C)C	300869465	571996824	/nfs/dbraw/zinc/99/68/24/571996824.db2.gz	HKMZLFIZYBNMNZ-BDAKNGLRSA-N	0	0	183.251	0.795	10	30		ACEERN
CC1=C[C@@H](O)[C@H](O)C(C)(C)CC1=O	13893211	571996831	/nfs/dbraw/zinc/99/68/31/571996831.db2.gz	DZJPPPIUXJAURL-APPZFPTMSA-N	0	0	184.235	0.654	10	30		ACEERN
C#CCCCN1CC(OCCOC)C1	687912275	571998310	/nfs/dbraw/zinc/99/83/10/571998310.db2.gz	GBBROFROGGYUKV-UHFFFAOYSA-N	0	0	197.278	0.747	10	30		ACEERN
C[C@H](O)CNN=C[C@@H]1C[C@H]1C	393451112	572004170	/nfs/dbraw/zinc/00/41/70/572004170.db2.gz	DLRCRRNZQGYKJW-CSMHCCOUSA-N	0	0	156.229	0.599	10	30		ACEERN
CC(=O)O[C@@H](C)CC#N	14444635	572004181	/nfs/dbraw/zinc/00/41/81/572004181.db2.gz	AJKBXPHAHZIXMA-YFKPBYRVSA-N	0	0	127.143	0.852	10	30		ACEERN
CCN(C)C[C@@](N)(C#N)C1CC1	68899168	572001447	/nfs/dbraw/zinc/00/14/47/572001447.db2.gz	RNPGSBKJZNMQED-VIFPVBQESA-N	0	0	167.256	0.569	10	30		ACEERN
C=CCNC(=O)CN(C(C)=O)C(C)C	238211078	572001517	/nfs/dbraw/zinc/00/15/17/572001517.db2.gz	ITCNSHUVZVUIHL-UHFFFAOYSA-N	0	0	198.266	0.546	10	30		ACEERN
CN(C)C[C@](C#N)(NC1CC1)C1CC1	68898806	572002229	/nfs/dbraw/zinc/00/22/29/572002229.db2.gz	TYWNRMGODOCEIE-NSHDSACASA-N	0	0	193.294	0.972	10	30		ACEERN
C=C[C@@H]([NH2+]CC(C)C)C(=O)[O-]	300941995	572111199	/nfs/dbraw/zinc/11/11/99/572111199.db2.gz	DSFMSMHBMOUGQY-SSDOTTSWSA-N	0	0	157.213	0.871	10	30		ACEERN
CCN[C@@](C#N)(CN(C)C)C1CC1	68898816	572003061	/nfs/dbraw/zinc/00/30/61/572003061.db2.gz	KSPFUSVSIDAHGP-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CCN(C)C[C@@](C#N)(NC)C1CC1	68899150	572003126	/nfs/dbraw/zinc/00/31/26/572003126.db2.gz	BMIUGLWSJLURDQ-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CC[C@@H](C#N)N1CC[C@](CO)(OC)C1	401964171	572003794	/nfs/dbraw/zinc/00/37/94/572003794.db2.gz	BSPSONSVQZKKHP-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
CCCNC(=NN)c1ccco1	42036026	572003825	/nfs/dbraw/zinc/00/38/25/572003825.db2.gz	YAGLORMYTGYNIU-UHFFFAOYSA-N	0	0	167.212	0.900	10	30		ACEERN
NC1=CC(=O)C(=O)C=C1	14455585	572004158	/nfs/dbraw/zinc/00/41/58/572004158.db2.gz	FYWMPJHTFWPBOS-UHFFFAOYSA-N	0	0	123.111	0.587	10	30	endogenous,in-man	ACEERN
CN[C@@](C#N)(Cn1cccn1)C1CC1	68904057	572005894	/nfs/dbraw/zinc/00/58/94/572005894.db2.gz	BFXCJUNDEIQRSS-JTQLQIEISA-N	0	0	190.250	0.775	10	30		ACEERN
CN[C@](C#N)(Cn1cccn1)C1CC1	68904053	572005974	/nfs/dbraw/zinc/00/59/74/572005974.db2.gz	BFXCJUNDEIQRSS-SNVBAGLBSA-N	0	0	190.250	0.775	10	30		ACEERN
Cc1ccc(C(=NN)NC2CC2)cn1	42036601	572006034	/nfs/dbraw/zinc/00/60/34/572006034.db2.gz	RXYDWUJYYRPABN-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
N#Cc1cc(COC2COC2)ccn1	165477442	572006332	/nfs/dbraw/zinc/00/63/32/572006332.db2.gz	AEGAOCKMQGENMM-UHFFFAOYSA-N	0	0	190.202	0.869	10	30		ACEERN
Cc1nn(C)cc1[C@H](C#N)OCCO	235813589	572006336	/nfs/dbraw/zinc/00/63/36/572006336.db2.gz	ZZHDCSNDACUSGY-VIFPVBQESA-N	0	0	195.222	0.302	10	30		ACEERN
CCCNC(=NN)c1ccoc1	42036009	572006365	/nfs/dbraw/zinc/00/63/65/572006365.db2.gz	QSGCLFHYIYWMEJ-UHFFFAOYSA-N	0	0	167.212	0.900	10	30		ACEERN
N#C[C@@](N)(CO[C@H]1CCOC1)C1CC1	68907427	572007597	/nfs/dbraw/zinc/00/75/97/572007597.db2.gz	UEKNWFUCRUIEHE-VHSXEESVSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H]1O[C@@H](O)C(Cl)=C(Cl)C1=O	207082175	572007602	/nfs/dbraw/zinc/00/76/02/572007602.db2.gz	UJIXJKYDXDUKLA-GESIXKRJSA-N	0	0	197.017	0.982	10	30		ACEERN
C[C@H]1CCN(C)C(=O)/C=C/C1=O	207097714	572007610	/nfs/dbraw/zinc/00/76/10/572007610.db2.gz	OSMAFGWRSCFBTO-SDLBARTOSA-N	0	0	167.208	0.610	10	30		ACEERN
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C=C[C@H](O)CCCCO	34068556	572051411	/nfs/dbraw/zinc/05/14/11/572051411.db2.gz	AHGGBVGIXJVIFT-ZETCQYMHSA-N	0	0	130.187	0.696	10	30		ACEERN
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C#C[C@@H](CO)NC(=O)C(C)(C)C	642847612	757265705	/nfs/dbraw/zinc/26/57/05/757265705.db2.gz	QJKZJTTYSMXQIJ-ZETCQYMHSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CCO[C@@H](C)/C=C\CO	219338005	572053161	/nfs/dbraw/zinc/05/31/61/572053161.db2.gz	HGLKGSUOLCZACU-UDIARPCQSA-N	0	0	154.209	0.963	10	30		ACEERN
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CC[C@@H](C/C(N)=N/O)n1cncn1	36678499	572058832	/nfs/dbraw/zinc/05/88/32/572058832.db2.gz	CARZAJGFWHCIBM-LURJTMIESA-N	0	0	183.215	0.366	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)C	642847611	757269789	/nfs/dbraw/zinc/26/97/89/757269789.db2.gz	QJKZJTTYSMXQIJ-SSDOTTSWSA-N	0	0	169.224	0.143	10	30		ACEERN
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C=CC[NH2+][C@H](C(=O)[O-])[C@@H]1CCCOC1	82581659	572062437	/nfs/dbraw/zinc/06/24/37/572062437.db2.gz	LCYWOKRBRZVBOQ-BDAKNGLRSA-N	0	0	199.250	0.642	10	30		ACEERN
C#C[C@@H](O)CCC=C	196442591	572062482	/nfs/dbraw/zinc/06/24/82/572062482.db2.gz	HLNOUBQWBSGEJH-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
N#C[C@@H]1CC[C@@H](CO)O1	34195764	572062483	/nfs/dbraw/zinc/06/24/83/572062483.db2.gz	UMFWHIDGOYLQAM-WDSKDSINSA-N	0	0	127.143	0.050	10	30		ACEERN
C=C(Cn1cncn1)C(=O)OCC	69907279	572156743	/nfs/dbraw/zinc/15/67/43/572156743.db2.gz	XVDBYLZYQSSMLJ-UHFFFAOYSA-N	0	0	181.195	0.397	10	30		ACEERN
CN(C/C(N)=N/O)Cc1ccccn1	36777605	572067805	/nfs/dbraw/zinc/06/78/05/572067805.db2.gz	FVGDUTXUQZVZLR-UHFFFAOYSA-N	0	0	194.238	0.260	10	30		ACEERN
C=C[C@@H](O)CS	34257035	572067819	/nfs/dbraw/zinc/06/78/19/572067819.db2.gz	HWMSONDFGJRGRN-SCSAIBSYSA-N	0	0	104.174	0.463	10	30		ACEERN
C#C[C@H](CO)NC(=O)C=C(C)C	642849863	757276089	/nfs/dbraw/zinc/27/60/89/757276089.db2.gz	ZAEVFRGJKGJRSD-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
O=CC1C[C@H]2COC[C@@H]2C1	18425592	572156762	/nfs/dbraw/zinc/15/67/62/572156762.db2.gz	CILREXXWMAFAPW-YUMQZZPRSA-N	0	0	140.182	0.858	10	30		ACEERN
C#CCC(=O)N[C@H](C(=O)OC)C(C)C	234523802	572069298	/nfs/dbraw/zinc/06/92/98/572069298.db2.gz	GNBGYPUXDRNGGG-VIFPVBQESA-N	0	0	197.234	0.324	10	30		ACEERN
C=C(C[N@H+](C)CC1CC1)C(=O)[O-]	69907657	572157426	/nfs/dbraw/zinc/15/74/26/572157426.db2.gz	LLORDRCGDGJLER-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C=C(C)C	642849864	757279723	/nfs/dbraw/zinc/27/97/23/757279723.db2.gz	ZAEVFRGJKGJRSD-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
CC(C)(O)[C@H]1CCN(CC#N)C1	642872807	757281293	/nfs/dbraw/zinc/28/12/93/757281293.db2.gz	IBRRRTHOOPKJTB-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
O=C1C=C(Cl)[C@@H](O)C1	34278522	572069393	/nfs/dbraw/zinc/06/93/93/572069393.db2.gz	WIGMGPJFSYTGDL-YFKPBYRVSA-N	0	0	132.546	0.443	10	30		ACEERN
C[C@@H](C#N)CC(=O)[C@]1(C)CO1	34305226	572071773	/nfs/dbraw/zinc/07/17/73/572071773.db2.gz	NVEQPLBJXVBIQN-SVRRBLITSA-N	0	0	153.181	0.894	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1CC1(C)C	642871615	757285634	/nfs/dbraw/zinc/28/56/34/757285634.db2.gz	WRXFVUJWZVGLQQ-HTQZYQBOSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H]1CC1(C)C	642871617	757286178	/nfs/dbraw/zinc/28/61/78/757286178.db2.gz	WRXFVUJWZVGLQQ-JGVFFNPUSA-N	0	0	181.235	0.143	10	30		ACEERN
CC(C)(O)[C@@H]1CCN(CC#N)C1	642872806	757287329	/nfs/dbraw/zinc/28/73/29/757287329.db2.gz	IBRRRTHOOPKJTB-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1CC1(C)C	642871619	757289869	/nfs/dbraw/zinc/28/98/69/757289869.db2.gz	WRXFVUJWZVGLQQ-SFYZADRCSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CC1(C)C	642871621	757290399	/nfs/dbraw/zinc/29/03/99/757290399.db2.gz	WRXFVUJWZVGLQQ-YUMQZZPRSA-N	0	0	181.235	0.143	10	30		ACEERN
CNC(=O)O[C@@H]1C=CC(=O)[C@@H](C)O1	34463248	572083974	/nfs/dbraw/zinc/08/39/74/572083974.db2.gz	NXLVIKNRPKJXPQ-IYSWYEEDSA-N	0	0	185.179	0.213	10	30		ACEERN
CCO/C=N/c1nn(C)cc1C#N	34479556	572085252	/nfs/dbraw/zinc/08/52/52/572085252.db2.gz	DWBRWBHACYJKFX-UXBLZVDNSA-N	0	0	178.195	0.988	10	30		ACEERN
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O=C1C=C[C@H]2C(=O)CC[C@H]12	18720156	572166270	/nfs/dbraw/zinc/16/62/70/572166270.db2.gz	QJEQVYQUNHWLPA-RITPCOANSA-N	0	0	136.150	0.721	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	686428849	757307956	/nfs/dbraw/zinc/30/79/56/757307956.db2.gz	MORGSNKNAYWYFI-OPRDCNLKSA-N	0	0	195.262	0.892	10	30		ACEERN
CC(C)Cn1ncnc1C[C@H](O)C=O	84990893	572087764	/nfs/dbraw/zinc/08/77/64/572087764.db2.gz	QNGXCXNRZGQKRR-QMMMGPOBSA-N	0	0	197.238	0.036	10	30		ACEERN
C#CCCN(C)Cc1cc[nH]n1	685968013	757297438	/nfs/dbraw/zinc/29/74/38/757297438.db2.gz	LAOXEKHKABEROF-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
CCNC(C)=C(C(C)=O)[N+](=O)[O-]	34499567	572087815	/nfs/dbraw/zinc/08/78/15/572087815.db2.gz	ZUKMQGSBHXKDRW-FNORWQNLSA-N	0	0	172.184	0.693	10	30		ACEERN
CCOC(=O)/C=C1\SC(=O)C=C1N	34501726	572087817	/nfs/dbraw/zinc/08/78/17/572087817.db2.gz	QTOYREMZXAVJDE-XQRVVYSFSA-N	0	0	199.231	0.549	10	30		ACEERN
O=C[C@H](O)CCC[C@@H]1CCCO1	84991105	572087833	/nfs/dbraw/zinc/08/78/33/572087833.db2.gz	GVTYZCRWNOEDDL-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
C[C@@H](C#N)OCCN(CC#N)C1CC1	685974249	757298142	/nfs/dbraw/zinc/29/81/42/757298142.db2.gz	DYLWYXFHPGLFGB-VIFPVBQESA-N	0	0	193.250	0.903	10	30		ACEERN
Cc1cnc(Cn2ccnc2C#N)cn1	685976883	757298974	/nfs/dbraw/zinc/29/89/74/757298974.db2.gz	HTJLNHHVZXYVEO-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
O=c1cc([C@@H]2CO2)cc[nH]1	18899460	572173696	/nfs/dbraw/zinc/17/36/96/572173696.db2.gz	WHUAVAOGQOUGFL-LURJTMIESA-N	0	0	137.138	0.859	10	30		ACEERN
Cn1ncc(CN(CC#N)C2CC2)n1	685974423	757299476	/nfs/dbraw/zinc/29/94/76/757299476.db2.gz	DTPKSZOTCLXZQN-UHFFFAOYSA-N	0	0	191.238	0.303	10	30		ACEERN
c1cnc(C[C@@H]2CO2)cn1	18859256	572173698	/nfs/dbraw/zinc/17/36/98/572173698.db2.gz	HTKPDKLJDVLKGO-SSDOTTSWSA-N	0	0	136.154	0.418	10	30		ACEERN
CCN(C(=O)C/C(N)=N/O)C(C)C	37082665	572088180	/nfs/dbraw/zinc/08/81/80/572088180.db2.gz	OUCRPHGWVOLTKU-UHFFFAOYSA-N	0	0	187.243	0.380	10	30		ACEERN
CCCn1cc([C@H](O)C=O)cn1	84990836	572088191	/nfs/dbraw/zinc/08/81/91/572088191.db2.gz	WRTMKQRRSMQTEU-MRVPVSSYSA-N	0	0	168.196	0.525	10	30		ACEERN
CC(C)n1ccc(C[C@H](O)C=O)n1	84990955	572088203	/nfs/dbraw/zinc/08/82/03/572088203.db2.gz	GFASDYOHJCPCMJ-VIFPVBQESA-N	0	0	182.223	0.566	10	30		ACEERN
Cc1ccnc(Cn2ccnc2C#N)n1	686005825	757300396	/nfs/dbraw/zinc/30/03/96/757300396.db2.gz	HCSQHLKZMQUBPT-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
C[C@H](C#N)OCCN(CC#N)C1CC1	685974248	757300670	/nfs/dbraw/zinc/30/06/70/757300670.db2.gz	DYLWYXFHPGLFGB-SECBINFHSA-N	0	0	193.250	0.903	10	30		ACEERN
C#CCCN(C)Cc1cnccn1	685969198	757301239	/nfs/dbraw/zinc/30/12/39/757301239.db2.gz	SIIPCKNLZFRFSY-UHFFFAOYSA-N	0	0	175.235	0.932	10	30		ACEERN
CC=CC(=O)CC(=O)OC	34518841	572088259	/nfs/dbraw/zinc/08/82/59/572088259.db2.gz	BBCWLSHRIURHSE-ONEGZZNKSA-N	0	0	142.154	0.695	10	30		ACEERN
CCN(CC#N)Cc1nonc1C	685969261	757301690	/nfs/dbraw/zinc/30/16/90/757301690.db2.gz	DXANFTLORSPAKU-UHFFFAOYSA-N	0	0	180.211	0.724	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)NCCC#N)[C@@H](C)O1	686484550	757302702	/nfs/dbraw/zinc/30/27/02/757302702.db2.gz	FQMZOBPGCMJIGE-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	686427522	757302742	/nfs/dbraw/zinc/30/27/42/757302742.db2.gz	DVMUWTSSLMEOHT-KXUCPTDWSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	686428283	757302944	/nfs/dbraw/zinc/30/29/44/757302944.db2.gz	JHLQKNOLCSFXFM-HRDYMLBCSA-N	0	0	181.235	0.549	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1C(=O)NCCC#N	686484549	757303153	/nfs/dbraw/zinc/30/31/53/757303153.db2.gz	FQMZOBPGCMJIGE-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(CCN(C)CCC#N)OC	686616779	757303614	/nfs/dbraw/zinc/30/36/14/757303614.db2.gz	FCPJVYSEGIFAAJ-UHFFFAOYSA-N	0	0	186.255	0.841	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)NO)[C@@H](C)O1	686477498	757303687	/nfs/dbraw/zinc/30/36/87/757303687.db2.gz	PFSKOIOPTYVUHC-PBXRRBTRSA-N	0	0	159.185	0.305	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H](C)O[C@H]1C	686428848	757304114	/nfs/dbraw/zinc/30/41/14/757304114.db2.gz	MORGSNKNAYWYFI-LPEHRKFASA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	686429539	757304229	/nfs/dbraw/zinc/30/42/29/757304229.db2.gz	SGQIAYTWFVDDGP-AXTSPUMRSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	686427521	757304276	/nfs/dbraw/zinc/30/42/76/757304276.db2.gz	DVMUWTSSLMEOHT-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@H](C)O[C@H]1C	686429533	757304290	/nfs/dbraw/zinc/30/42/90/757304290.db2.gz	SGQIAYTWFVDDGP-AATLWQCWSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H](C)O[C@@H]1C	686428845	757304320	/nfs/dbraw/zinc/30/43/20/757304320.db2.gz	MORGSNKNAYWYFI-IVZWLZJFSA-N	0	0	195.262	0.892	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)NO)[C@@H](C)O1	686477495	757305024	/nfs/dbraw/zinc/30/50/24/757305024.db2.gz	PFSKOIOPTYVUHC-HSUXUTPPSA-N	0	0	159.185	0.305	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1C(=O)NO	686477497	757305327	/nfs/dbraw/zinc/30/53/27/757305327.db2.gz	PFSKOIOPTYVUHC-NGJCXOISSA-N	0	0	159.185	0.305	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)NCCC#N)[C@@H](C)O1	686484548	757305351	/nfs/dbraw/zinc/30/53/51/757305351.db2.gz	FQMZOBPGCMJIGE-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H](C)O[C@H]1C	686428847	757305645	/nfs/dbraw/zinc/30/56/45/757305645.db2.gz	MORGSNKNAYWYFI-KXUCPTDWSA-N	0	0	195.262	0.892	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1C(=O)NCCC#N	686484551	757305823	/nfs/dbraw/zinc/30/58/23/757305823.db2.gz	FQMZOBPGCMJIGE-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C	686427523	757305843	/nfs/dbraw/zinc/30/58/43/757305843.db2.gz	DVMUWTSSLMEOHT-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@@H](CO)NC[C@@H](C#N)C(F)(F)F	235124050	572088617	/nfs/dbraw/zinc/08/86/17/572088617.db2.gz	TUEDJVPTFLEUKR-NTSWFWBYSA-N	0	0	196.172	0.659	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	686428285	757306171	/nfs/dbraw/zinc/30/61/71/757306171.db2.gz	JHLQKNOLCSFXFM-IWSPIJDZSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	686427524	757306489	/nfs/dbraw/zinc/30/64/89/757306489.db2.gz	DVMUWTSSLMEOHT-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	686429541	757306506	/nfs/dbraw/zinc/30/65/06/757306506.db2.gz	SGQIAYTWFVDDGP-QCLAVDOMSA-N	0	0	195.262	0.938	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	686429545	757307320	/nfs/dbraw/zinc/30/73/20/757307320.db2.gz	SGQIAYTWFVDDGP-SGIHWFKDSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	686428281	757307479	/nfs/dbraw/zinc/30/74/79/757307479.db2.gz	JHLQKNOLCSFXFM-DJLDLDEBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C	686428286	757307877	/nfs/dbraw/zinc/30/78/77/757307877.db2.gz	JHLQKNOLCSFXFM-XHNCKOQMSA-N	0	0	181.235	0.549	10	30		ACEERN
N#Cc1c[nH]c(C(N)=S)c1	34512027	572088697	/nfs/dbraw/zinc/08/86/97/572088697.db2.gz	HKFMZOYBXJKQLR-UHFFFAOYSA-N	0	0	151.194	0.521	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1C(=O)NO	686477499	757308331	/nfs/dbraw/zinc/30/83/31/757308331.db2.gz	PFSKOIOPTYVUHC-SRQIZXRXSA-N	0	0	159.185	0.305	10	30		ACEERN
COc1ccc([C@H](O)C=O)cc1OC	84990501	572088706	/nfs/dbraw/zinc/08/87/06/572088706.db2.gz	DNRBCQHZHJFLGT-MRVPVSSYSA-N	0	0	196.202	0.936	10	30		ACEERN
C[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1C	17003123	572088719	/nfs/dbraw/zinc/08/87/19/572088719.db2.gz	SINVKWSLMGHBSX-FBXFSONDSA-N	0	0	114.144	0.561	10	30		ACEERN
N#Cc1nccn1CCC1OCCO1	686640449	757309118	/nfs/dbraw/zinc/30/91/18/757309118.db2.gz	FTUPOHWXSVIILE-UHFFFAOYSA-N	0	0	193.206	0.518	10	30		ACEERN
COc1ccc([C@@H](O)C=O)cc1OC	84990503	572088742	/nfs/dbraw/zinc/08/87/42/572088742.db2.gz	DNRBCQHZHJFLGT-QMMMGPOBSA-N	0	0	196.202	0.936	10	30		ACEERN
N#Cc1cnn(CCC2OCCO2)c1	686640915	757309521	/nfs/dbraw/zinc/30/95/21/757309521.db2.gz	LIYAAPXDAXNEKR-UHFFFAOYSA-N	0	0	193.206	0.518	10	30		ACEERN
CCCn1ccnc1[C@H](O)C=O	84990661	572089453	/nfs/dbraw/zinc/08/94/53/572089453.db2.gz	KQAVBUBDTXXPEO-SSDOTTSWSA-N	0	0	168.196	0.525	10	30		ACEERN
CN(C(=N)NC#N)c1ccccc1	34552192	572092619	/nfs/dbraw/zinc/09/26/19/572092619.db2.gz	VOSCSVIZXXEZEU-UHFFFAOYSA-N	0	0	174.207	0.919	10	30		ACEERN
CC(C)C(=O)N[C@@](C)(C#N)CO	34545760	572092624	/nfs/dbraw/zinc/09/26/24/572092624.db2.gz	WRFDFIBWWLXPBB-QMMMGPOBSA-N	0	0	170.212	0.033	10	30		ACEERN
CO[C@@H]1CC[C@H](C)N(C(=O)CC#N)C1	687209249	757312376	/nfs/dbraw/zinc/31/23/76/757312376.db2.gz	XNAUXCUMKPLYRR-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CC#CC(=O)NC1(CCO)CCCC1	687328639	757312452	/nfs/dbraw/zinc/31/24/52/757312452.db2.gz	OPKXVVSVUUMMPF-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
CO[C@H]1CC[C@H](C)N(C(=O)CC#N)C1	687209250	757312776	/nfs/dbraw/zinc/31/27/76/757312776.db2.gz	XNAUXCUMKPLYRR-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CC[C@H](C#N)C(=O)NN1CCCC1	686789023	757312866	/nfs/dbraw/zinc/31/28/66/757312866.db2.gz	IJPHYNXMKAPIIX-MRVPVSSYSA-N	0	0	181.239	0.663	10	30		ACEERN
CCn1cc([C@@](C)(O)CC=O)cn1	84996024	572094951	/nfs/dbraw/zinc/09/49/51/572094951.db2.gz	XHBTZXMBFCEQAN-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
C=CC[C@]1(C)C[C@@H](CO)NC1=O	78068095	572095021	/nfs/dbraw/zinc/09/50/21/572095021.db2.gz	BFPXWVJOWUXYAO-IONNQARKSA-N	0	0	169.224	0.450	10	30		ACEERN
CO[C@@H]1CC[C@@H](C)N(C(=O)CC#N)C1	687209251	757314818	/nfs/dbraw/zinc/31/48/18/757314818.db2.gz	XNAUXCUMKPLYRR-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CN1C[C@@H]2CC[C@H](C1)N2C(=O)CC#N	687265120	757315309	/nfs/dbraw/zinc/31/53/09/757315309.db2.gz	JEMSQVMBLTZZRX-DTORHVGOSA-N	0	0	193.250	0.205	10	30		ACEERN
CO[C@H]1CC[C@@H](C)N(C(=O)CC#N)C1	687209242	757315490	/nfs/dbraw/zinc/31/54/90/757315490.db2.gz	XNAUXCUMKPLYRR-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C#CCNC(=O)[C@]12CCC[C@H]1OCC2	687337221	757315609	/nfs/dbraw/zinc/31/56/09/757315609.db2.gz	XDXGJPFPXBSDBQ-KOLCDFICSA-N	0	0	193.246	0.695	10	30		ACEERN
O=C(NO)[C@]12CCC[C@H]1OCC2	687411903	757316382	/nfs/dbraw/zinc/31/63/82/757316382.db2.gz	MECJVPPDYBVFFK-SVRRBLITSA-N	0	0	171.196	0.451	10	30		ACEERN
CC[C@@H](C#N)C(=O)NN1CCCC1	686789025	757316673	/nfs/dbraw/zinc/31/66/73/757316673.db2.gz	IJPHYNXMKAPIIX-QMMMGPOBSA-N	0	0	181.239	0.663	10	30		ACEERN
N#C[C@H](N)CCCC1OCCO1	34618071	572100493	/nfs/dbraw/zinc/10/04/93/572100493.db2.gz	LKTOYQLPQZIZQW-SSDOTTSWSA-N	0	0	170.212	0.380	10	30		ACEERN
COC(=NCc1ccco1)NC#N	34616676	572100525	/nfs/dbraw/zinc/10/05/25/572100525.db2.gz	UOBKCGUJALGREB-UHFFFAOYSA-N	0	0	179.179	0.853	10	30		ACEERN
CN(O)C(=O)C(=O)c1ccccc1	238294903	572100542	/nfs/dbraw/zinc/10/05/42/572100542.db2.gz	KQJPFGUQBIRCQN-UHFFFAOYSA-N	0	0	179.175	0.717	10	30		ACEERN
C=CCOCCC(=O)N(C)CCC#N	37138963	572101294	/nfs/dbraw/zinc/10/12/94/572101294.db2.gz	RCPPZPBRDLZCJZ-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
COC(=O)[C@H]1CCC(=O)CC1=O	34616661	572101344	/nfs/dbraw/zinc/10/13/44/572101344.db2.gz	VEMOWPUMTZGSFV-LURJTMIESA-N	0	0	170.164	0.580	10	30		ACEERN
C#CCN(CC#C)C(=O)CCCCO	688017305	757324304	/nfs/dbraw/zinc/32/43/04/757324304.db2.gz	GOVGWOMGJBYIQD-UHFFFAOYSA-N	0	0	193.246	0.244	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccco1	688018304	757324449	/nfs/dbraw/zinc/32/44/49/757324449.db2.gz	RZHKIECOVFXJIQ-UHFFFAOYSA-N	0	0	187.198	0.988	10	30		ACEERN
C#CCN(CC#C)C(=O)COCCC	688017497	757324474	/nfs/dbraw/zinc/32/44/74/757324474.db2.gz	HXPILSYAYGLYGD-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
O[C@H]1CCC[C@@H]1S	17148174	572101363	/nfs/dbraw/zinc/10/13/63/572101363.db2.gz	BSQRYKFTXPXVIK-WHFBIAKZSA-N	0	0	118.201	0.830	10	30		ACEERN
C#CCN(CC#C)[C@@H](C)C(=O)OC	688569412	757338753	/nfs/dbraw/zinc/33/87/53/757338753.db2.gz	LYSFKTGFQKFZGO-VIFPVBQESA-N	0	0	179.219	0.116	10	30		ACEERN
C#CCN(CC#C)C(=O)CCC(C)=O	688017954	757325465	/nfs/dbraw/zinc/32/54/65/757325465.db2.gz	QXHGPHHUPXAURA-UHFFFAOYSA-N	0	0	191.230	0.451	10	30		ACEERN
C=CC[C@H](N)C(=O)OC(C)C	116324090	572103333	/nfs/dbraw/zinc/10/33/33/572103333.db2.gz	YUWJAQGETSCTFT-ZETCQYMHSA-N	0	0	157.213	0.841	10	30		ACEERN
C[C@H](C#N)CN1CCCS1(=O)=O	36809268	572223905	/nfs/dbraw/zinc/22/39/05/572223905.db2.gz	AWHAPACTOUSMQA-SSDOTTSWSA-N	0	0	188.252	0.182	10	30		ACEERN
C[C@H]1C[C@@]1(N)C#N	34621517	572103448	/nfs/dbraw/zinc/10/34/48/572103448.db2.gz	HMXPFNGLWZZLHO-CRCLSJGQSA-N	0	0	96.133	0.247	10	30		ACEERN
C=CC[C@@H](N)C(=O)OC(C)C	116324085	572103471	/nfs/dbraw/zinc/10/34/71/572103471.db2.gz	YUWJAQGETSCTFT-SSDOTTSWSA-N	0	0	157.213	0.841	10	30		ACEERN
COC(C)(C)CN1CCOC[C@@H]1C#N	687713032	572224915	/nfs/dbraw/zinc/22/49/15/572224915.db2.gz	QCEGCEHZHLGXIR-VIFPVBQESA-N	0	0	198.266	0.636	10	30		ACEERN
CC[C@H](CC#N)N(C)CC(=O)N(C)C	37270738	572108254	/nfs/dbraw/zinc/10/82/54/572108254.db2.gz	FYCNHKVMOAASOT-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
C[C@H](C=O)N(C)CCOC1CC1	711776716	572120881	/nfs/dbraw/zinc/12/08/81/572120881.db2.gz	MQRPGUCPTJDJCT-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)[C@@H](O)[C@H](C)C1	688137324	757334474	/nfs/dbraw/zinc/33/44/74/757334474.db2.gz	JYHKKZLHPXNKRS-JZYVYDRUSA-N	0	0	195.262	0.485	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)C(O)[C@@H](C)C1	688137323	757334552	/nfs/dbraw/zinc/33/45/52/757334552.db2.gz	JYHKKZLHPXNKRS-IUCAKERBSA-N	0	0	195.262	0.485	10	30		ACEERN
C#CCN(CC#C)[C@H](C)C(=O)OCC	688577287	757334654	/nfs/dbraw/zinc/33/46/54/757334654.db2.gz	WNFWJFRDGLARIE-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
C[C@H](C#N)CSCCO	35174318	572128951	/nfs/dbraw/zinc/12/89/51/572128951.db2.gz	YVMHDRMMILBOAZ-ZCFIWIBFSA-N	0	0	145.227	0.872	10	30		ACEERN
C#CCCNC(=O)C1CCC(=O)CC1	688577113	757335712	/nfs/dbraw/zinc/33/57/12/757335712.db2.gz	NVCIHEUTEJHHAZ-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
C#CCN(CC#C)CCCC(=O)OC	688575662	757335961	/nfs/dbraw/zinc/33/59/61/757335961.db2.gz	OTDRDRXJFVIJAJ-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C#N)CC	688104809	757336016	/nfs/dbraw/zinc/33/60/16/757336016.db2.gz	QNONRIYQYRJCCE-SNVBAGLBSA-N	0	0	188.230	0.631	10	30		ACEERN
C=C1CN(C(=O)CCC(C)=O)C1	688663794	757336333	/nfs/dbraw/zinc/33/63/33/757336333.db2.gz	APCDRTTXJQMUCA-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
C#C[C@@H](C)NCc1cc(C)n(C)n1	688063900	757336347	/nfs/dbraw/zinc/33/63/47/757336347.db2.gz	CFXRXFFQYGEBTK-MRVPVSSYSA-N	0	0	177.251	0.840	10	30		ACEERN
C#CCN(CC#C)[C@H](C)C(=O)OC	688569411	757337440	/nfs/dbraw/zinc/33/74/40/757337440.db2.gz	LYSFKTGFQKFZGO-SECBINFHSA-N	0	0	179.219	0.116	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C#N)CC	688104806	757337836	/nfs/dbraw/zinc/33/78/36/757337836.db2.gz	QNONRIYQYRJCCE-JTQLQIEISA-N	0	0	188.230	0.631	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)C(O)[C@H](C)C1	688137325	757337888	/nfs/dbraw/zinc/33/78/88/757337888.db2.gz	JYHKKZLHPXNKRS-RKDXNWHRSA-N	0	0	195.262	0.485	10	30		ACEERN
C[C@H](O)[C@@H](C)SC[C@](C)(N)C#N	300338674	572129042	/nfs/dbraw/zinc/12/90/42/572129042.db2.gz	JVQMEFWVHFSCNK-XLPZGREQSA-N	0	0	188.296	0.730	10	30		ACEERN
C#CCN(CC#C)[C@@H](C)C(=O)OCC	688577285	757338952	/nfs/dbraw/zinc/33/89/52/757338952.db2.gz	WNFWJFRDGLARIE-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
N#CCCNOCC1CC1	688481464	757339307	/nfs/dbraw/zinc/33/93/07/757339307.db2.gz	FTXXSZXAZLWQMT-UHFFFAOYSA-N	0	0	140.186	0.831	10	30		ACEERN
C#C[C@H](C)NCc1cc(C)n(C)n1	688063915	757339357	/nfs/dbraw/zinc/33/93/57/757339357.db2.gz	CFXRXFFQYGEBTK-QMMMGPOBSA-N	0	0	177.251	0.840	10	30		ACEERN
C#CCN(CC#C)[C@H](C=C)C(=O)OC	688569907	757339379	/nfs/dbraw/zinc/33/93/79/757339379.db2.gz	OMPWPLDFKGJGKS-SNVBAGLBSA-N	0	0	191.230	0.282	10	30		ACEERN
C#CCN(CC#C)[C@@H](C=C)C(=O)OC	688569899	757339422	/nfs/dbraw/zinc/33/94/22/757339422.db2.gz	OMPWPLDFKGJGKS-JTQLQIEISA-N	0	0	191.230	0.282	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cn[nH]c1	688079125	757339542	/nfs/dbraw/zinc/33/95/42/757339542.db2.gz	MSVLVQISYOGUQW-UHFFFAOYSA-N	0	0	187.202	0.118	10	30		ACEERN
C#CCN(C(=O)[C@H](C)OC)C(C)C	688825371	757340883	/nfs/dbraw/zinc/34/08/83/757340883.db2.gz	AQSUEHOGLKMIBK-VIFPVBQESA-N	0	0	183.251	0.892	10	30		ACEERN
C#CCN(C(=O)[C@H]1CCOC1)C(C)C	688825954	757342313	/nfs/dbraw/zinc/34/23/13/757342313.db2.gz	DPRLXQNWPSUXNA-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
CC[C@H](O[C@@H](C)COC)/C(N)=N/O	69736346	572139883	/nfs/dbraw/zinc/13/98/83/572139883.db2.gz	QMBFIHKVEIQQFU-BQBZGAKWSA-N	0	0	190.243	0.563	10	30		ACEERN
C#CCN(C(=O)[C@@H](C)OC)C(C)C	688825370	757344287	/nfs/dbraw/zinc/34/42/87/757344287.db2.gz	AQSUEHOGLKMIBK-SECBINFHSA-N	0	0	183.251	0.892	10	30		ACEERN
C#CCN(C(=O)[C@@H]1C[C@H]1OC)C(C)C	688843219	757344361	/nfs/dbraw/zinc/34/43/61/757344361.db2.gz	DWAHOOYKLVAPRI-NXEZZACHSA-N	0	0	195.262	0.892	10	30		ACEERN
C=C1CN(C(=O)COCCC)C1	689033481	757344434	/nfs/dbraw/zinc/34/44/34/757344434.db2.gz	GKXNYKGSUJZRPP-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
C#CCN(C(=O)[C@@H]1CCOC1)C(C)C	688825956	757344585	/nfs/dbraw/zinc/34/45/85/757344585.db2.gz	DPRLXQNWPSUXNA-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C=C1CN(C(=O)COC(C)C)C1	689033377	757345122	/nfs/dbraw/zinc/34/51/22/757345122.db2.gz	FNDMQYOIFBIEIO-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C#CCN(C(=O)CCOC)C(C)C	688825523	757345362	/nfs/dbraw/zinc/34/53/62/757345362.db2.gz	CQJPWHXWKNINMI-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCN(C(=O)COC)C(C)C	688821543	757345509	/nfs/dbraw/zinc/34/55/09/757345509.db2.gz	GDRAXNLYFNBCSM-UHFFFAOYSA-N	0	0	169.224	0.503	10	30		ACEERN
COC[C@@H](C)O[C@@H](C)/C(N)=N/O	69736353	572139972	/nfs/dbraw/zinc/13/99/72/572139972.db2.gz	FZAHMWHLWFXIOD-RITPCOANSA-N	0	0	176.216	0.173	10	30		ACEERN
C=C1CN(C(=O)C(C)(C)OC)C1	689032858	757346128	/nfs/dbraw/zinc/34/61/28/757346128.db2.gz	CVPIAODAFGTHQM-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C#CCN(C(=O)COCC)C(C)C	688826199	757346732	/nfs/dbraw/zinc/34/67/32/757346732.db2.gz	FRDHHRGHWTUCKI-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC[C@H](C)C#N	689935916	757347212	/nfs/dbraw/zinc/34/72/12/757347212.db2.gz	RUCVEDBYJZTJPH-BWZBUEFSSA-N	0	0	182.223	0.297	10	30		ACEERN
COC[C@H](C)OCC[C@@](C)(N)C#N	69736917	572140923	/nfs/dbraw/zinc/14/09/23/572140923.db2.gz	JLKDXEMXLZGBHP-DTWKUNHWSA-N	0	0	186.255	0.669	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@H](C)CC#N	689921455	757347406	/nfs/dbraw/zinc/34/74/06/757347406.db2.gz	DIRGWIIDNLAHFH-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
CC[C@@H](SCCO)/C(N)=N/O	43542256	572236591	/nfs/dbraw/zinc/23/65/91/572236591.db2.gz	YWSPSJPWEKSAGV-RXMQYKEDSA-N	0	0	178.257	0.237	10	30		ACEERN
COC[C@@H](C)OCC[C@@H](N)C#N	69736928	572140948	/nfs/dbraw/zinc/14/09/48/572140948.db2.gz	AEDDQFWSTJKYSL-HTQZYQBOSA-N	0	0	172.228	0.279	10	30		ACEERN
CCN[C@H](C#N)CO[C@@H](C)COC	69736809	572140958	/nfs/dbraw/zinc/14/09/58/572140958.db2.gz	ILCPMDPXAJHIKR-DTWKUNHWSA-N	0	0	186.255	0.540	10	30		ACEERN
C#C[C@H](CCC)NC(=O)[C@@H]1C[C@H]1OC	690057344	757348174	/nfs/dbraw/zinc/34/81/74/757348174.db2.gz	IEDBPDOQGHIOOH-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC[NH2+]CCO[C@@H](C)COC	69757774	572140964	/nfs/dbraw/zinc/14/09/64/572140964.db2.gz	CPONFVLQLNZSPT-VIFPVBQESA-N	0	0	171.240	0.261	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)CC#N	689938750	757348263	/nfs/dbraw/zinc/34/82/63/757348263.db2.gz	BOQDQKAPGCIDNF-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@@H](C)C#N	689936645	757348275	/nfs/dbraw/zinc/34/82/75/757348275.db2.gz	TYGCNDHFUVQVNZ-RRKCRQDMSA-N	0	0	168.196	0.050	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)C1CC1	689920555	757348294	/nfs/dbraw/zinc/34/82/94/757348294.db2.gz	BXSRXRDPRAVJJY-HRDYMLBCSA-N	0	0	194.234	0.440	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H]1OC	690049836	757348519	/nfs/dbraw/zinc/34/85/19/757348519.db2.gz	UGXMLIDENBEDDM-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1C[C@H]1OC	690050801	757349480	/nfs/dbraw/zinc/34/94/80/757349480.db2.gz	WGXSXWJRRSJHIV-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1C[C@H]1OC	690050773	757348987	/nfs/dbraw/zinc/34/89/87/757348987.db2.gz	WDKKPNWUWBNPDQ-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@H]1OC	690051610	757349130	/nfs/dbraw/zinc/34/91/30/757349130.db2.gz	XWDZHPIQZOWZJP-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
COC[C@H](C)OC[C@](N)(C#N)C1CC1	69736759	572141025	/nfs/dbraw/zinc/14/10/25/572141025.db2.gz	DVWFRXBNXRKOLG-WCBMZHEXSA-N	0	0	198.266	0.669	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@H]1OC	689959358	757349725	/nfs/dbraw/zinc/34/97/25/757349725.db2.gz	VQZVBUFDZAXHQW-RNFRBKRXSA-N	0	0	155.197	0.324	10	30		ACEERN
C#CC(=O)NCC(O)(C1CC1)C1CC1	689623326	757349948	/nfs/dbraw/zinc/34/99/48/757349948.db2.gz	HEIQQNNHXDBHKT-UHFFFAOYSA-N	0	0	193.246	0.287	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC[C@@H](C)C#N	689935918	757350103	/nfs/dbraw/zinc/35/01/03/757350103.db2.gz	RUCVEDBYJZTJPH-XLPZGREQSA-N	0	0	182.223	0.297	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)C[C@H](C)C#N	689945206	757350159	/nfs/dbraw/zinc/35/01/59/757350159.db2.gz	SXLFDEGXWWGKTC-IWSPIJDZSA-N	0	0	196.250	0.639	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCO[C@H]1CC	300374157	572141538	/nfs/dbraw/zinc/14/15/38/572141538.db2.gz	HQFJGOYPOLWUHW-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H](C#N)CN(C)C[C@H](O)C1CC1	690333360	757350316	/nfs/dbraw/zinc/35/03/16/757350316.db2.gz	HYEGFAOIAZLMAQ-WPRPVWTQSA-N	0	0	182.267	0.849	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1OC	689977360	757350392	/nfs/dbraw/zinc/35/03/92/757350392.db2.gz	QFAQRMOGEYLYLR-IWSPIJDZSA-N	0	0	199.250	0.075	10	30		ACEERN
COC[C@H](C)OCC[C@H](N)C#N	69736922	572141551	/nfs/dbraw/zinc/14/15/51/572141551.db2.gz	AEDDQFWSTJKYSL-YUMQZZPRSA-N	0	0	172.228	0.279	10	30		ACEERN
C=C(Cl)CNC(=O)[C@@H]1C[C@H]1OC	689958904	757350516	/nfs/dbraw/zinc/35/05/16/757350516.db2.gz	UMZATIMSMJPSML-RNFRBKRXSA-N	0	0	189.642	0.890	10	30		ACEERN
C[C@H](C#N)CN(C)C[C@H](O)C1CC1	690333358	757350740	/nfs/dbraw/zinc/35/07/40/757350740.db2.gz	HYEGFAOIAZLMAQ-SCZZXKLOSA-N	0	0	182.267	0.849	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@H]1OC	690049663	757350801	/nfs/dbraw/zinc/35/08/01/757350801.db2.gz	SMIOTYFAIJKFSJ-XLPZGREQSA-N	0	0	167.208	0.159	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H]1C[C@H]1OC	689929414	757351380	/nfs/dbraw/zinc/35/13/80/757351380.db2.gz	GHTHGMMQOMPEDY-RKDXNWHRSA-N	0	0	192.218	0.007	10	30		ACEERN
C#C[C@](C)(CC)N1C(=O)C=CC1=O	307444297	572504004	/nfs/dbraw/zinc/50/40/04/572504004.db2.gz	OOGADPFXHPKNIV-SNVBAGLBSA-N	0	0	177.203	0.713	10	30		ACEERN
CCC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1OC	689940406	757351593	/nfs/dbraw/zinc/35/15/93/757351593.db2.gz	HPRHLLFHRKXFID-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1OC	689953142	757351609	/nfs/dbraw/zinc/35/16/09/757351609.db2.gz	MXVRCQKXAUYDLA-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@H](C#N)C1CC1	689920561	757351899	/nfs/dbraw/zinc/35/18/99/757351899.db2.gz	BXSRXRDPRAVJJY-IWSPIJDZSA-N	0	0	194.234	0.440	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H]1C[C@H]1OC)C(C)C	690046644	757351953	/nfs/dbraw/zinc/35/19/53/757351953.db2.gz	LUIXQILDCBNOCK-KXUCPTDWSA-N	0	0	195.262	0.795	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)C(C)C	689940418	757352307	/nfs/dbraw/zinc/35/23/07/757352307.db2.gz	HSKIMPYKFCETTG-HRDYMLBCSA-N	0	0	196.250	0.686	10	30		ACEERN
C[C@H](C#N)CN(C)C[C@@H](O)C1CC1	690333357	757352366	/nfs/dbraw/zinc/35/23/66/757352366.db2.gz	HYEGFAOIAZLMAQ-PSASIEDQSA-N	0	0	182.267	0.849	10	30		ACEERN
CC[C@H](CC#N)NC(=O)[C@@H]1C[C@H]1OC	689938597	757352495	/nfs/dbraw/zinc/35/24/95/757352495.db2.gz	AQZPVVKERCDGTO-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)C[C@@H](C)C#N	689945203	757352533	/nfs/dbraw/zinc/35/25/33/757352533.db2.gz	SXLFDEGXWWGKTC-DJLDLDEBSA-N	0	0	196.250	0.639	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@H](C#N)C(C)C	689940420	757352811	/nfs/dbraw/zinc/35/28/11/757352811.db2.gz	HSKIMPYKFCETTG-IWSPIJDZSA-N	0	0	196.250	0.686	10	30		ACEERN
C=CCCNC(=O)[C@@H]1C[C@H]1OC	689959829	757352866	/nfs/dbraw/zinc/35/28/66/757352866.db2.gz	WOJSQYQVKRUXBH-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
C[C@@H](C#N)CN(C)C[C@@H](O)C1CC1	690333359	757353028	/nfs/dbraw/zinc/35/30/28/757353028.db2.gz	HYEGFAOIAZLMAQ-WCBMZHEXSA-N	0	0	182.267	0.849	10	30		ACEERN
C#CCCCCNC(=O)[C@@H]1C[C@H]1OC	690058431	757353558	/nfs/dbraw/zinc/35/35/58/757353558.db2.gz	KRXSQXQTPWEHSC-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1C[C@H]1OC	690048368	757353922	/nfs/dbraw/zinc/35/39/22/757353922.db2.gz	QCVVZNWLLMEDOP-IWSPIJDZSA-N	0	0	181.235	0.549	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)[C@@H](C)CC#N	689938746	757353940	/nfs/dbraw/zinc/35/39/40/757353940.db2.gz	BOQDQKAPGCIDNF-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)[C@@H]1C[C@H]1OC	690060120	757354022	/nfs/dbraw/zinc/35/40/22/757354022.db2.gz	PSCDXOBXCAZUPO-FXPVBKGRSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2COC[C@H]2C1	690748411	757354608	/nfs/dbraw/zinc/35/46/08/757354608.db2.gz	HLBVRNAHSLWVQU-RKDXNWHRSA-N	0	0	179.219	0.115	10	30		ACEERN
C#CC(=O)N1CC[C@H]2COC[C@H]2C1	690748408	757355075	/nfs/dbraw/zinc/35/50/75/757355075.db2.gz	HLBVRNAHSLWVQU-DTWKUNHWSA-N	0	0	179.219	0.115	10	30		ACEERN
C=C1CN(C(=O)[C@@H](COC)OC)C1	691144450	757355108	/nfs/dbraw/zinc/35/51/08/757355108.db2.gz	AGTCAXLMCYNXFM-MRVPVSSYSA-N	0	0	185.223	0.046	10	30		ACEERN
C=CCONCC1(O)CCC1	691231875	757355352	/nfs/dbraw/zinc/35/53/52/757355352.db2.gz	DZQIKLIHYSEQMM-UHFFFAOYSA-N	0	0	157.213	0.609	10	30		ACEERN
C=C1CN(C(=O)[C@H](COC)OC)C1	691144457	757355417	/nfs/dbraw/zinc/35/54/17/757355417.db2.gz	AGTCAXLMCYNXFM-QMMMGPOBSA-N	0	0	185.223	0.046	10	30		ACEERN
COC(=O)N(C)CCN(C)CCC#N	690793757	757355460	/nfs/dbraw/zinc/35/54/60/757355460.db2.gz	UHXCTXNBIULPKJ-UHFFFAOYSA-N	0	0	199.254	0.530	10	30		ACEERN
C=C(C[N@@H+](C)[C@H](C)COC)C(=O)[O-]	69907765	572156822	/nfs/dbraw/zinc/15/68/22/572156822.db2.gz	XEAHTLFWKYTIEX-MRVPVSSYSA-N	0	0	187.239	0.594	10	30		ACEERN
C=C(C[N@@H+](CCOC)C1CC1)C(=O)[O-]	69907769	572156832	/nfs/dbraw/zinc/15/68/32/572156832.db2.gz	XRQVSYCIDDWMMG-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
N#CCc1cc(=O)[nH]c(=S)[nH]1	74336732	572660413	/nfs/dbraw/zinc/66/04/13/572660413.db2.gz	KWVLHWHQJKTIKK-UHFFFAOYSA-N	0	0	167.193	0.911	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2COC[C@@H]2C1	690748406	757357305	/nfs/dbraw/zinc/35/73/05/757357305.db2.gz	HLBVRNAHSLWVQU-BDAKNGLRSA-N	0	0	179.219	0.115	10	30		ACEERN
C=C(CN1CCOC1=O)C(=O)OCC	69907313	572157446	/nfs/dbraw/zinc/15/74/46/572157446.db2.gz	OSCSGXILPWKWKO-UHFFFAOYSA-N	0	0	199.206	0.558	10	30		ACEERN
C=C(CN(C)CCC#N)C(=O)OCC	69907492	572157451	/nfs/dbraw/zinc/15/74/51/572157451.db2.gz	VCWZDYKWVYBYJE-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
C=C(C[N@H+](C)C[C@@H]1CCCO1)C(=O)[O-]	69907723	572157465	/nfs/dbraw/zinc/15/74/65/572157465.db2.gz	XUPWBRKJDRQZNX-VIFPVBQESA-N	0	0	199.250	0.738	10	30		ACEERN
COc1ccc(CC=O)c(CO)c1	238383251	572662413	/nfs/dbraw/zinc/66/24/13/572662413.db2.gz	IFUJAYJKPLJTJR-UHFFFAOYSA-N	0	0	180.203	0.929	10	30		ACEERN
COC(=O)N(C)CCN(C)CC#N	690793769	757358531	/nfs/dbraw/zinc/35/85/31/757358531.db2.gz	UMHOHVXSNZXJOX-UHFFFAOYSA-N	0	0	185.227	0.140	10	30		ACEERN
C=C(COCCOC)C(=O)OCC	69906913	572157501	/nfs/dbraw/zinc/15/75/01/572157501.db2.gz	PYISPKNBZYDADG-UHFFFAOYSA-N	0	0	188.223	0.769	10	30		ACEERN
C#C[C@@H](C)NCN1CCC(=O)CC1	307613254	572673857	/nfs/dbraw/zinc/67/38/57/572673857.db2.gz	JHCASRLGLMLWRP-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C#CC(=O)N1CC[C@H]2COC[C@@H]2C1	690748410	757358890	/nfs/dbraw/zinc/35/88/90/757358890.db2.gz	HLBVRNAHSLWVQU-IUCAKERBSA-N	0	0	179.219	0.115	10	30		ACEERN
CO[C@H](CC(C)=O)O[C@H](C)C=O	238399233	572673859	/nfs/dbraw/zinc/67/38/59/572673859.db2.gz	AOQWUVQDMDZKID-SFYZADRCSA-N	0	0	174.196	0.542	10	30		ACEERN
C=C(C[NH+]1CCC(OC)CC1)C(=O)[O-]	69907568	572157517	/nfs/dbraw/zinc/15/75/17/572157517.db2.gz	XYGUUKYDHKAYLK-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
C=CCOCCCNC(=O)C(F)F	691863586	757363399	/nfs/dbraw/zinc/36/33/99/757363399.db2.gz	ANQJUCDGPMMRIT-UHFFFAOYSA-N	0	0	193.193	0.960	10	30		ACEERN
C#CC(=O)NCCCOCC=C	691802715	757363699	/nfs/dbraw/zinc/36/36/99/757363699.db2.gz	FRCFUCINDOBGKK-UHFFFAOYSA-N	0	0	167.208	0.329	10	30		ACEERN
C#CCCCn1nc(C)n(C)c1=O	691673674	757363754	/nfs/dbraw/zinc/36/37/54/757363754.db2.gz	IQJVYHZAOPBGNI-UHFFFAOYSA-N	0	0	179.223	0.304	10	30		ACEERN
C=CCOCCC[NH2+][C@H](C)C(=O)[O-]	691801236	757364096	/nfs/dbraw/zinc/36/40/96/757364096.db2.gz	QTVZKDRQKCEIMJ-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
CCCc1nccn1C[C@H](N)C#N	69964551	572162864	/nfs/dbraw/zinc/16/28/64/572162864.db2.gz	JQZKZXJCSYODIL-MRVPVSSYSA-N	0	0	178.239	0.686	10	30		ACEERN
C=CCOCCC[NH2+][C@@H](C)C(=O)[O-]	691801237	757367329	/nfs/dbraw/zinc/36/73/29/757367329.db2.gz	QTVZKDRQKCEIMJ-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
CC[C@H]1OCC[C@@H]1C(=O)NCC#N	234087685	572192418	/nfs/dbraw/zinc/19/24/18/572192418.db2.gz	JZGBHQCYEHWKHT-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
CCCc1nccn1C/C(N)=N/O	69964190	572164094	/nfs/dbraw/zinc/16/40/94/572164094.db2.gz	QUCDHCOPPYEMGR-UHFFFAOYSA-N	0	0	182.227	0.582	10	30		ACEERN
C[C@H](CCO)CNC(=O)CS	85133489	572676421	/nfs/dbraw/zinc/67/64/21/572676421.db2.gz	QUOPQLOGGYENMJ-ZCFIWIBFSA-N	0	0	177.269	0.051	10	30		ACEERN
Cc1ccnc(CN(C)CC#N)n1	692026880	757369000	/nfs/dbraw/zinc/36/90/00/757369000.db2.gz	ATZCYXFPYNMTPY-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)C#CC)C1	692383287	757369167	/nfs/dbraw/zinc/36/91/67/757369167.db2.gz	QBEQKVXJEBNAIR-JTQLQIEISA-N	0	0	175.231	0.882	10	30		ACEERN
C#C[C@@H]1CCCN([C@H](C)C(=O)OC)C1	692317559	757369250	/nfs/dbraw/zinc/36/92/50/757369250.db2.gz	YNIJDZJNURAMLO-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1CCCN([C@@H](C)C(=O)OC)C1	692317561	757369653	/nfs/dbraw/zinc/36/96/53/757369653.db2.gz	YNIJDZJNURAMLO-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1CCCN(CC(=O)OC)C1	692317241	757370236	/nfs/dbraw/zinc/37/02/36/757370236.db2.gz	SAXBBEDMPKKRSS-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)COCC)C1	692378972	757370518	/nfs/dbraw/zinc/37/05/18/757370518.db2.gz	GJHSXBHKYPRKAV-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](C)CCO	85129805	572676427	/nfs/dbraw/zinc/67/64/27/572676427.db2.gz	RZKDUFWRSHVUSP-DTWKUNHWSA-N	0	0	170.256	0.897	10	30		ACEERN
C#CCN1CCO[C@@H](CCF)C1	692014061	757371388	/nfs/dbraw/zinc/37/13/88/757371388.db2.gz	XITQGOHEBJVIHL-VIFPVBQESA-N	0	0	171.215	0.680	10	30		ACEERN
C#C[C@H]1CCCN([C@H](C)C(=O)OC)C1	692317562	757371449	/nfs/dbraw/zinc/37/14/49/757371449.db2.gz	YNIJDZJNURAMLO-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)CCOC)C1	692381488	757371513	/nfs/dbraw/zinc/37/15/13/757371513.db2.gz	VEXOVIQCAVDHLC-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)C#CC)C1	692383290	757371528	/nfs/dbraw/zinc/37/15/28/757371528.db2.gz	QBEQKVXJEBNAIR-SNVBAGLBSA-N	0	0	175.231	0.882	10	30		ACEERN
C#C[C@H]1CCCN(CC(=O)OC)C1	692317242	757371762	/nfs/dbraw/zinc/37/17/62/757371762.db2.gz	SAXBBEDMPKKRSS-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)C(C)(C)O)C1	692381652	757372471	/nfs/dbraw/zinc/37/24/71/757372471.db2.gz	AKMCTEFJCOYKBI-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@H]1CCCN([C@@H](C)C(=O)OC)C1	692317560	757372533	/nfs/dbraw/zinc/37/25/33/757372533.db2.gz	YNIJDZJNURAMLO-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
O=C1CC[C@@H]2C(=O)C=C[C@H]12	18720153	572165374	/nfs/dbraw/zinc/16/53/74/572165374.db2.gz	QJEQVYQUNHWLPA-WDSKDSINSA-N	0	0	136.150	0.721	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)COCC)C1	692378970	757373701	/nfs/dbraw/zinc/37/37/01/757373701.db2.gz	GJHSXBHKYPRKAV-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)CCOC)C1	692381490	757373849	/nfs/dbraw/zinc/37/38/49/757373849.db2.gz	VEXOVIQCAVDHLC-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
CO[C@H]1CCC[C@](C#N)(NCCO)C1	234789637	572676439	/nfs/dbraw/zinc/67/64/39/572676439.db2.gz	TZEQCHPXJCXKMK-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
C#CCN1CCO[C@H](CCF)C1	692014060	757374347	/nfs/dbraw/zinc/37/43/47/757374347.db2.gz	XITQGOHEBJVIHL-SECBINFHSA-N	0	0	171.215	0.680	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)C(C)(C)O)C1	692381656	757374692	/nfs/dbraw/zinc/37/46/92/757374692.db2.gz	AKMCTEFJCOYKBI-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
C=C(Cl)CNCc1nnn(C)n1	236151203	572676447	/nfs/dbraw/zinc/67/64/47/572676447.db2.gz	FUMWKULNLDMYGU-UHFFFAOYSA-N	0	0	187.634	0.052	10	30		ACEERN
CO[C@@H](C(=O)NCCC#N)C1CCC1	692706098	757375378	/nfs/dbraw/zinc/37/53/78/757375378.db2.gz	UCLFSOWWVVFHJW-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@H](C(=O)NCCC#N)C1CCC1	692706106	757375431	/nfs/dbraw/zinc/37/54/31/757375431.db2.gz	UCLFSOWWVVFHJW-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCN(C)C(=O)[C@H](OC)C1CCC1	692779151	757375734	/nfs/dbraw/zinc/37/57/34/757375734.db2.gz	PMERHECXBFIWRF-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](OC)C1CCC1	692776891	757375932	/nfs/dbraw/zinc/37/59/32/757375932.db2.gz	GINKMDBXKAEOQG-PSASIEDQSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](OC)C1CCC1	692779145	757376130	/nfs/dbraw/zinc/37/61/30/757376130.db2.gz	PMERHECXBFIWRF-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC(=O)NC[C@@H](C)c1ccccn1	692748732	757376680	/nfs/dbraw/zinc/37/66/80/757376680.db2.gz	NOMHALVKXNXTEM-SECBINFHSA-N	0	0	188.230	0.935	10	30		ACEERN
C#CC(=O)NCC(C)(C)n1ccnc1	692621969	757376800	/nfs/dbraw/zinc/37/68/00/757376800.db2.gz	JRQWRFXUTDHMQZ-UHFFFAOYSA-N	0	0	191.234	0.368	10	30		ACEERN
CO[C@H](C(=O)NO)C1CCC1	692780636	757376962	/nfs/dbraw/zinc/37/69/62/757376962.db2.gz	XNPHBZXLXHXWAA-LURJTMIESA-N	0	0	159.185	0.307	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](OC)C1CCC1	692776895	757377242	/nfs/dbraw/zinc/37/72/42/757377242.db2.gz	GINKMDBXKAEOQG-SCZZXKLOSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(=O)NCC1(OC)CCCC1	692862146	757377887	/nfs/dbraw/zinc/37/78/87/757377887.db2.gz	DKSVOCOJCFDNMZ-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCCNC(=O)[C@@H](OC)C1CCC1	692775686	757377917	/nfs/dbraw/zinc/37/79/17/757377917.db2.gz	CFOJIPFMQNCHPN-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@H](OC)C1CCC1	692778452	757377998	/nfs/dbraw/zinc/37/79/98/757377998.db2.gz	MRRLNBOVRYSCTN-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](OC)C1CCC1	692776904	757378318	/nfs/dbraw/zinc/37/83/18/757378318.db2.gz	GINKMDBXKAEOQG-WPRPVWTQSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H](C)NCc1ncc(C)n1C	306527803	572678078	/nfs/dbraw/zinc/67/80/78/572678078.db2.gz	YSUATGHGMWJHBF-MRVPVSSYSA-N	0	0	177.251	0.840	10	30		ACEERN
CO[C@@H](C(=O)NO)C1CCC1	692780639	757378461	/nfs/dbraw/zinc/37/84/61/757378461.db2.gz	XNPHBZXLXHXWAA-ZCFIWIBFSA-N	0	0	159.185	0.307	10	30		ACEERN
C=C1CCN(C(=O)C(OC)OC)CC1	692546070	757378604	/nfs/dbraw/zinc/37/86/04/757378604.db2.gz	IDAXDBIPDJPZGI-UHFFFAOYSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](OC)C1CC1	692776662	757378669	/nfs/dbraw/zinc/37/86/69/757378669.db2.gz	DXICHIRKHRPFBJ-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
C=CCCNC(=O)C(OC)OC	692630362	757378832	/nfs/dbraw/zinc/37/88/32/757378832.db2.gz	DZFXEQJUQBOBSX-UHFFFAOYSA-N	0	0	173.212	0.298	10	30		ACEERN
C#CC(=O)NC[C@H](C)c1ccccn1	692748734	757379161	/nfs/dbraw/zinc/37/91/61/757379161.db2.gz	NOMHALVKXNXTEM-VIFPVBQESA-N	0	0	188.230	0.935	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](OC)C1CCC1	692776899	757379386	/nfs/dbraw/zinc/37/93/86/757379386.db2.gz	GINKMDBXKAEOQG-WCBMZHEXSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](OC)C1CC1	692776666	757379623	/nfs/dbraw/zinc/37/96/23/757379623.db2.gz	DXICHIRKHRPFBJ-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCNC(=O)[C@H](OC)C1CCC1	692775688	757380225	/nfs/dbraw/zinc/38/02/25/757380225.db2.gz	CFOJIPFMQNCHPN-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@@H](OC)C1CCC1	692778456	757380318	/nfs/dbraw/zinc/38/03/18/757380318.db2.gz	MRRLNBOVRYSCTN-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
C=CC[NH2+][C@H]1C=C[C@H](C(=O)[O-])C1	393348851	572187262	/nfs/dbraw/zinc/18/72/62/572187262.db2.gz	MHUPNMSWDMYYTA-YUMQZZPRSA-N	0	0	167.208	0.791	10	30		ACEERN
C#CC(=O)NC[C@@H](OC)C1CC1	692928999	757380664	/nfs/dbraw/zinc/38/06/64/757380664.db2.gz	DAVKSDGDMDKSOO-MRVPVSSYSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)NCCOC(C)(C)CC	692906640	757381020	/nfs/dbraw/zinc/38/10/20/757381020.db2.gz	DYLFDYSMQYACGY-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
C#CC(=O)NC[C@@H](CCC)OC	692929527	757381439	/nfs/dbraw/zinc/38/14/39/757381439.db2.gz	GUOWIFFCCUDVKQ-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CC(=O)NCCC(=O)NC(C)(C)C	692885813	757381612	/nfs/dbraw/zinc/38/16/12/757381612.db2.gz	CLSMPUNSDAQTCH-UHFFFAOYSA-N	0	0	196.250	0.041	10	30		ACEERN
C#CC(=O)N(OCC)C(C)C	692913287	757381663	/nfs/dbraw/zinc/38/16/63/757381663.db2.gz	HRDHSXCBFXUVEJ-UHFFFAOYSA-N	0	0	155.197	0.808	10	30		ACEERN
C#CC(=O)NCCC[C@@H]1CCOC1	692912566	757382147	/nfs/dbraw/zinc/38/21/47/757382147.db2.gz	CKNGFOSJWAFREJ-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CC(=O)N(C)CCc1ccccn1	692906749	757383146	/nfs/dbraw/zinc/38/31/46/757383146.db2.gz	GMAGFEVLRBQNOZ-UHFFFAOYSA-N	0	0	188.230	0.716	10	30		ACEERN
C[C@@H](CCO)S[C@H](C)/C(N)=N/O	85144000	572684878	/nfs/dbraw/zinc/68/48/78/572684878.db2.gz	LLWVWCMRLBEZNJ-NTSWFWBYSA-N	0	0	192.284	0.625	10	30		ACEERN
C#CC(=O)NCCC[C@H]1CCOC1	692912569	757383626	/nfs/dbraw/zinc/38/36/26/757383626.db2.gz	CKNGFOSJWAFREJ-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
C#CC(=O)N(C)Cc1cccc(C)n1	692917133	757383649	/nfs/dbraw/zinc/38/36/49/757383649.db2.gz	GXADOMLUUTWDLN-UHFFFAOYSA-N	0	0	188.230	0.982	10	30		ACEERN
CSCCC(=O)NCCC#N	70186947	572192486	/nfs/dbraw/zinc/19/24/86/572192486.db2.gz	KCOWTMPDMQEORQ-UHFFFAOYSA-N	0	0	172.253	0.769	10	30		ACEERN
C#CC(=O)NCC1(COC)CC1	692936743	757383854	/nfs/dbraw/zinc/38/38/54/757383854.db2.gz	HQYRVEZEPAVOLB-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C#CC(=O)N(CC)OCC	692865493	757384251	/nfs/dbraw/zinc/38/42/51/757384251.db2.gz	AEFFVVYJILWUGD-UHFFFAOYSA-N	0	0	141.170	0.420	10	30		ACEERN
C#CC(=O)N(C)Cc1cccc(O)c1	692865783	757384487	/nfs/dbraw/zinc/38/44/87/757384487.db2.gz	DMUGXRGVRCDIRC-UHFFFAOYSA-N	0	0	189.214	0.984	10	30		ACEERN
C#CC(=O)NC[C@H](OC)C1CC1	692929002	757384536	/nfs/dbraw/zinc/38/45/36/757384536.db2.gz	DAVKSDGDMDKSOO-QMMMGPOBSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)NCCc1ncccc1C	692915291	757384547	/nfs/dbraw/zinc/38/45/47/757384547.db2.gz	VBNJPLBVBBZSTC-UHFFFAOYSA-N	0	0	188.230	0.682	10	30		ACEERN
C[C@@H](CCO)SC/C(N)=N/O	85143971	572684883	/nfs/dbraw/zinc/68/48/83/572684883.db2.gz	AQUFUJREJXEXDX-YFKPBYRVSA-N	0	0	178.257	0.237	10	30		ACEERN
C#CC(=O)NC[C@H](CCC)OC	692929528	757384970	/nfs/dbraw/zinc/38/49/70/757384970.db2.gz	GUOWIFFCCUDVKQ-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CC(=O)NCCOCC1CCCC1	692885707	757385066	/nfs/dbraw/zinc/38/50/66/757385066.db2.gz	BRLHPQXDEKBRTB-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CC(=O)NCC1(CC)CCOCC1	692936046	757385248	/nfs/dbraw/zinc/38/52/48/757385248.db2.gz	CEURSBHYJPKEKK-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CC(=O)NCCC1(OC)CCC1	692947543	757385575	/nfs/dbraw/zinc/38/55/75/757385575.db2.gz	CUSANVYFPKBDLP-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C=CCC[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1	236434100	572720676	/nfs/dbraw/zinc/72/06/76/572720676.db2.gz	NVORVZNZZSIUTE-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
N/C(CNCc1ccco1)=N\O	70202752	572195276	/nfs/dbraw/zinc/19/52/76/572195276.db2.gz	ABNZVLUYVCYTOV-UHFFFAOYSA-N	0	0	169.184	0.116	10	30		ACEERN
C#CCONC(=O)[C@@]12CCC[C@@H]1C2	693152496	757388435	/nfs/dbraw/zinc/38/84/35/757388435.db2.gz	BNYLZIDDKHORLR-PSASIEDQSA-N	0	0	179.219	0.858	10	30		ACEERN
CO[C@H](C=Nn1cnnc1)C(C)C	393482989	572728503	/nfs/dbraw/zinc/72/85/03/572728503.db2.gz	LDQDPIHUZIAQTJ-MRVPVSSYSA-N	0	0	182.227	0.783	10	30		ACEERN
CC(=NN[C@@H](C)CO)C(C)C	307902061	572748226	/nfs/dbraw/zinc/74/82/26/572748226.db2.gz	NUQAQKYHPBDHKE-ZETCQYMHSA-N	0	0	158.245	0.989	10	30		ACEERN
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CCOc1cc([C@H](C#N)CO)ncn1	85483091	572748233	/nfs/dbraw/zinc/74/82/33/572748233.db2.gz	CFDCRGKFXFGOHB-SSDOTTSWSA-N	0	0	193.206	0.475	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC[C@@H](C)CO	83386491	572207261	/nfs/dbraw/zinc/20/72/61/572207261.db2.gz	KJGIUVDNXKEPEM-BDAKNGLRSA-N	0	0	198.266	0.671	10	30		ACEERN
N#C[C@H](C1CC1)N1CCC1	687712417	572207274	/nfs/dbraw/zinc/20/72/74/572207274.db2.gz	VWBPFVZKEXXFAP-MRVPVSSYSA-N	0	0	136.198	0.994	10	30		ACEERN
CN1CCC(=O)C[C@@H]1CS	36414663	572207276	/nfs/dbraw/zinc/20/72/76/572207276.db2.gz	ZCUROPKBMNCSCZ-ZCFIWIBFSA-N	0	0	159.254	0.580	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CCC[C@H]1C	83393967	572207287	/nfs/dbraw/zinc/20/72/87/572207287.db2.gz	LQOGKTBOPGZBHB-MWLCHTKSSA-N	0	0	195.262	0.941	10	30		ACEERN
O=C[C@H](O)C1SCCCS1	36404459	572207292	/nfs/dbraw/zinc/20/72/92/572207292.db2.gz	HLTQUFIVKAXUNT-YFKPBYRVSA-N	0	0	178.278	0.742	10	30		ACEERN
Cn1ccc(=O)c2c1C(=O)C=CC2=O	36404627	572207321	/nfs/dbraw/zinc/20/73/21/572207321.db2.gz	INGUAFBURLUQAE-UHFFFAOYSA-N	0	0	189.170	0.321	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CCC[C@@H]1C	83393970	572208151	/nfs/dbraw/zinc/20/81/51/572208151.db2.gz	LQOGKTBOPGZBHB-GXSJLCMTSA-N	0	0	195.262	0.941	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC[C@@H](C)CO	83386492	572208159	/nfs/dbraw/zinc/20/81/59/572208159.db2.gz	KJGIUVDNXKEPEM-RKDXNWHRSA-N	0	0	198.266	0.671	10	30		ACEERN
O=C(CS)NCC[C@@H]1CCOC1	236607428	572874951	/nfs/dbraw/zinc/87/49/51/572874951.db2.gz	YAKAYNBHPNWMKZ-SSDOTTSWSA-N	0	0	189.280	0.459	10	30		ACEERN
C[C@@]1(C#N)CCN([C@H]2CCOC2=O)C1	694551353	757402001	/nfs/dbraw/zinc/40/20/01/757402001.db2.gz	LIGHTQDXLKWEGO-WPRPVWTQSA-N	0	0	194.234	0.537	10	30		ACEERN
CC1=C2[C@H](O)OC(=O)[C@@]2(C)CCC1=O	36438514	572208749	/nfs/dbraw/zinc/20/87/49/572208749.db2.gz	GJSBNMZJDAQQPN-SCZZXKLOSA-N	0	0	196.202	0.547	10	30		ACEERN
CC(C)[C@@H]1N[C@@](C)(C#N)COC1=O	36437032	572209100	/nfs/dbraw/zinc/20/91/00/572209100.db2.gz	LABDTQIKFZYMHN-CBAPKCEASA-N	0	0	182.223	0.440	10	30		ACEERN
CC1(C)OC[C@H](C[C@H]2O[C@H]2C=O)O1	36438303	572209117	/nfs/dbraw/zinc/20/91/17/572209117.db2.gz	CRPZDMKJMCSXRQ-RNJXMRFFSA-N	0	0	186.207	0.494	10	30		ACEERN
C=CC[C@@]1(O)C(=O)C=C[C@@H]2O[C@@H]21	36436887	572209119	/nfs/dbraw/zinc/20/91/19/572209119.db2.gz	OPXRZEXXYDMFFR-CNUIFLNQSA-N	0	0	166.176	0.200	10	30		ACEERN
C[C@]1(C#N)CCN([C@@H]2CCOC2=O)C1	694551334	757403379	/nfs/dbraw/zinc/40/33/79/757403379.db2.gz	LIGHTQDXLKWEGO-PSASIEDQSA-N	0	0	194.234	0.537	10	30		ACEERN
O=C1C=C2SC(=O)C=C2N1	140382996	572209127	/nfs/dbraw/zinc/20/91/27/572209127.db2.gz	GQHSIXKUIJHYMK-UHFFFAOYSA-N	0	0	153.162	0.157	10	30		ACEERN
CCC[C@H](O)CC=O	36436725	572209131	/nfs/dbraw/zinc/20/91/31/572209131.db2.gz	JVDKSPFKTRMHMA-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
COCO[C@H](C)CC=O	36437533	572209137	/nfs/dbraw/zinc/20/91/37/572209137.db2.gz	QMLOPHHMLMSUAU-ZCFIWIBFSA-N	0	0	132.159	0.584	10	30		ACEERN
C#C[C@@H](C)[C@H](O)[C@H]1COC(C)(C)O1	36420156	572209938	/nfs/dbraw/zinc/20/99/38/572209938.db2.gz	UNDGXSUEQOBZKS-HLTSFMKQSA-N	0	0	184.235	0.768	10	30		ACEERN
C[C@]1(C#N)CCN([C@H]2CCOC2=O)C1	694551350	757404214	/nfs/dbraw/zinc/40/42/14/757404214.db2.gz	LIGHTQDXLKWEGO-WCBMZHEXSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@@]1(C=O)C[C@@H]2CCCN2O1	36436818	572209995	/nfs/dbraw/zinc/20/99/95/572209995.db2.gz	XFZFZOOMUNWHBQ-YUMQZZPRSA-N	0	0	155.197	0.744	10	30		ACEERN
C#CCN(C)C(=O)Cc1cnn(C)c1	695016569	757406210	/nfs/dbraw/zinc/40/62/10/757406210.db2.gz	AZKCLERPJMXEKD-UHFFFAOYSA-N	0	0	191.234	0.054	10	30		ACEERN
C=CCO[C@H](CC=C)[C@H](O)CO	113089417	572210861	/nfs/dbraw/zinc/21/08/61/572210861.db2.gz	PYHNERVYDYWNHO-RKDXNWHRSA-N	0	0	172.224	0.487	10	30		ACEERN
C[C@@]1(C#N)CCN([C@@H]2CCOC2=O)C1	694551348	757407901	/nfs/dbraw/zinc/40/79/01/757407901.db2.gz	LIGHTQDXLKWEGO-SCZZXKLOSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CCCNC(=O)Cc1cnn(C)c1	695016584	757408035	/nfs/dbraw/zinc/40/80/35/757408035.db2.gz	BFIULUNJKKSCLP-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
CC[C@]1(O)C=CC(=O)C1	36455554	572210953	/nfs/dbraw/zinc/21/09/53/572210953.db2.gz	ZJLUJLPHPIOQCC-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
CN[C@H](C#N)CN1CCC(CF)CC1	689447827	572211322	/nfs/dbraw/zinc/21/13/22/572211322.db2.gz	RRFJCLTYWHVAQL-SNVBAGLBSA-N	0	0	199.273	0.779	10	30		ACEERN
C#CCCNC(=O)Cc1ccn(C)n1	695380834	757411017	/nfs/dbraw/zinc/41/10/17/757411017.db2.gz	ZYYLLOHFGHRJBF-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
C[C@H]1OCC[C@]1(C#N)OCCCO	235680282	572224956	/nfs/dbraw/zinc/22/49/56/572224956.db2.gz	ZUKNUQSPGSKERB-RKDXNWHRSA-N	0	0	185.223	0.457	10	30		ACEERN
C=CCOC[C@H](O)COC#CC	238038727	572915396	/nfs/dbraw/zinc/91/53/96/572915396.db2.gz	SWMQJJXUDSOLCR-VIFPVBQESA-N	0	0	170.208	0.547	10	30		ACEERN
C[C@H]1COCC[C@]1(C#N)OCCCO	300985452	572224981	/nfs/dbraw/zinc/22/49/81/572224981.db2.gz	ISPUKTDPRXDRND-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
CCC(O)(CC)CNCC#N	83465844	572224986	/nfs/dbraw/zinc/22/49/86/572224986.db2.gz	XNJRVKRHSABCSX-UHFFFAOYSA-N	0	0	156.229	0.651	10	30		ACEERN
C[C@@H]1COCC[C@]1(C#N)OCCCO	300985449	572224987	/nfs/dbraw/zinc/22/49/87/572224987.db2.gz	ISPUKTDPRXDRND-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C(Cn1ccnn1)C(=O)OCC	695700867	757415097	/nfs/dbraw/zinc/41/50/97/757415097.db2.gz	BJPLWYZRYNEKPQ-UHFFFAOYSA-N	0	0	181.195	0.397	10	30		ACEERN
C[C@H]1COCC[C@@]1(C#N)OCCCO	300985450	572225052	/nfs/dbraw/zinc/22/50/52/572225052.db2.gz	ISPUKTDPRXDRND-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
O=C(NO)[C@@H]1C[C@@H]2C[C@@H]2C1	695854167	757418362	/nfs/dbraw/zinc/41/83/62/757418362.db2.gz	WAHWPVGVUBXIJO-FMCRUOTFSA-N	0	0	141.170	0.538	10	30		ACEERN
CCCN(CC#N)[C@H]1CCN(C)C1=O	70583528	572236646	/nfs/dbraw/zinc/23/66/46/572236646.db2.gz	YVSOJUZDCLPCSB-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@H](O)COC	43556739	572236665	/nfs/dbraw/zinc/23/66/65/572236665.db2.gz	IXFVVGDGIPCWDE-BDAKNGLRSA-N	0	0	186.255	0.228	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	695799251	757419999	/nfs/dbraw/zinc/41/99/99/757419999.db2.gz	YEKMMKLJOFISST-BRPSZJMVSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H](COC)C1	696643544	757421557	/nfs/dbraw/zinc/42/15/57/757421557.db2.gz	DZELWOHQKCFIBA-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CCN(CCF)CCOC	697317271	757422377	/nfs/dbraw/zinc/42/23/77/757422377.db2.gz	PTFVPIGGCOXTGZ-UHFFFAOYSA-N	0	0	159.204	0.538	10	30		ACEERN
C#CCCN(CCOC)C(=O)COC	697524563	757422557	/nfs/dbraw/zinc/42/25/57/757422557.db2.gz	DGSAFTBXXHVVJU-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
COCCN(CCF)C(=O)CC#N	697005070	757422599	/nfs/dbraw/zinc/42/25/99/757422599.db2.gz	MOENBBSCVOVROD-UHFFFAOYSA-N	0	0	188.202	0.345	10	30		ACEERN
CC[C@H](OCCOC)/C(N)=N/O	43541019	572237144	/nfs/dbraw/zinc/23/71/44/572237144.db2.gz	UKJNPMLFAKOJNX-LURJTMIESA-N	0	0	176.216	0.174	10	30		ACEERN
C#CC(=O)N(CCF)CCOC	697082264	757424291	/nfs/dbraw/zinc/42/42/91/757424291.db2.gz	ZFUGZIYUKFVEIA-UHFFFAOYSA-N	0	0	173.187	0.064	10	30		ACEERN
N#CCNC(=O)C1(C(F)F)CC1	697585877	757425616	/nfs/dbraw/zinc/42/56/16/757425616.db2.gz	UAMXJHITVYEMPZ-UHFFFAOYSA-N	0	0	174.150	0.671	10	30		ACEERN
C#CC(=O)N1CCCC[C@H](COC)C1	696643540	757426694	/nfs/dbraw/zinc/42/66/94/757426694.db2.gz	DZELWOHQKCFIBA-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CCNC(=O)C1(C(F)F)CC1	697571152	757426886	/nfs/dbraw/zinc/42/68/86/757426886.db2.gz	SFLLMXJBYMYXFL-UHFFFAOYSA-N	0	0	173.162	0.781	10	30		ACEERN
C=CCOC(=O)NC[C@@H](O)C1CC1	70587698	572239718	/nfs/dbraw/zinc/23/97/18/572239718.db2.gz	FWQDTVCXEUMVPQ-MRVPVSSYSA-N	0	0	185.223	0.670	10	30		ACEERN
C#CCCN(CCOC)CC(=O)OC	697537952	757429724	/nfs/dbraw/zinc/42/97/24/757429724.db2.gz	FFXJRJRTGVVLKJ-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
C=C[C@H]1O[C@@H]2[C@H](CO)OC=C[C@H]2O1	307115244	572387886	/nfs/dbraw/zinc/38/78/86/572387886.db2.gz	NVAILUFZACMMDD-XAVMHZPKSA-N	0	0	184.191	0.187	10	30		ACEERN
CCN(CC#CCOC)CC(=O)OC	696507253	757431087	/nfs/dbraw/zinc/43/10/87/757431087.db2.gz	ZFDGJSSMEYJIPZ-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
C#CCCN(CCOC)C(C)=O	697524056	757431582	/nfs/dbraw/zinc/43/15/82/757431582.db2.gz	AYIJCVQADKHGST-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C#CCCN(CCOC)C(N)=O	697635391	757433072	/nfs/dbraw/zinc/43/30/72/757433072.db2.gz	GKDYZWVFPBWDMQ-UHFFFAOYSA-N	0	0	170.212	0.037	10	30		ACEERN
C#CC(=O)NCC(C)(C)n1cccn1	697620261	757433302	/nfs/dbraw/zinc/43/33/02/757433302.db2.gz	ZYWLLNWMBGUYBB-UHFFFAOYSA-N	0	0	191.234	0.368	10	30		ACEERN
C#CCCN(CCOC)C(=O)C#C	697593456	757433754	/nfs/dbraw/zinc/43/37/54/757433754.db2.gz	HTONAKWHCCQVIG-UHFFFAOYSA-N	0	0	179.219	0.118	10	30		ACEERN
C=CC[C@@H](C)[C@@H]1C[C@@H](O)[C@H](O)O1	307265996	572415307	/nfs/dbraw/zinc/41/53/07/572415307.db2.gz	KOHXSAUXOFXOBN-LURQLKTLSA-N	0	0	172.224	0.667	10	30		ACEERN
C#CCC(CO)(CC#C)COC(C)=O	238141021	572941348	/nfs/dbraw/zinc/94/13/48/572941348.db2.gz	OBFYIZSWYFLCOT-UHFFFAOYSA-N	0	0	194.230	0.575	10	30		ACEERN
C#CCCN(CCOC)C(=O)C#CC	697593274	757436716	/nfs/dbraw/zinc/43/67/16/757436716.db2.gz	GHADVWDJDFHKGI-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
C=CCN(CCO)c1ncccc1N	236359109	572417122	/nfs/dbraw/zinc/41/71/22/572417122.db2.gz	MUESVMHWHRDTAF-UHFFFAOYSA-N	0	0	193.250	0.649	10	30		ACEERN
C#CCCN(CCOC)C(=O)OC	697635009	757439372	/nfs/dbraw/zinc/43/93/72/757439372.db2.gz	CWNFIFSIWTUIIY-UHFFFAOYSA-N	0	0	185.223	0.725	10	30		ACEERN
CCC(=O)N[C@@H]1CCC[C@@H]1/C(N)=N/O	61887399	572460904	/nfs/dbraw/zinc/46/09/04/572460904.db2.gz	RFTNMZPGLZUYQN-NKWVEPMBSA-N	0	0	199.254	0.428	10	30		ACEERN
CCC(=O)N[C@H]1CCC[C@H]1/C(N)=N/O	61887404	572460918	/nfs/dbraw/zinc/46/09/18/572460918.db2.gz	RFTNMZPGLZUYQN-RQJHMYQMSA-N	0	0	199.254	0.428	10	30		ACEERN
CC#CC[C@@H](O)c1cc(OC)n(C)n1	300976811	572460941	/nfs/dbraw/zinc/46/09/41/572460941.db2.gz	QYZDJEPVWJQWAF-SECBINFHSA-N	0	0	194.234	0.876	10	30		ACEERN
CCOC(=O)C[C@H]1CC[C@@H](CC#N)[NH2+]1	238254449	572460942	/nfs/dbraw/zinc/46/09/42/572460942.db2.gz	SEENEPHDAORKNL-DTWKUNHWSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H]1CC[C@@]1(C#N)NCCCO	308030025	572461028	/nfs/dbraw/zinc/46/10/28/572461028.db2.gz	IRIGADBTRQKMFV-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
CC[C@](C)(O)C#Cc1cncnc1	307346408	572481381	/nfs/dbraw/zinc/48/13/81/572481381.db2.gz	LVZRHQAIHMOWMJ-JTQLQIEISA-N	0	0	176.219	0.989	10	30		ACEERN
CC(C)/C=C/[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CO	308213741	572948593	/nfs/dbraw/zinc/94/85/93/572948593.db2.gz	YAOYDDPTLQTHRT-WBSNBJSJSA-N	0	0	184.235	0.726	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1ncccn1	44812521	572483288	/nfs/dbraw/zinc/48/32/88/572483288.db2.gz	SSQLERYCOBVXCT-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C=C(C)[C@@H]1OC(=O)[C@H](CO)[C@@H]1C	307323224	572483335	/nfs/dbraw/zinc/48/33/35/572483335.db2.gz	CRPWQINDDJZMTJ-RNJXMRFFSA-N	0	0	170.208	0.733	10	30		ACEERN
O=CCn1c2c([nH]c1=O)CCCCC2	74246757	572483368	/nfs/dbraw/zinc/48/33/68/572483368.db2.gz	UPPPZFHEWCIFEL-UHFFFAOYSA-N	0	0	194.234	0.644	10	30		ACEERN
CC#CCNc1cccnc1C(N)=O	307313964	572483405	/nfs/dbraw/zinc/48/34/05/572483405.db2.gz	HQXRZVKECUZVRQ-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
CCOC(=O)CCSCC=O	238266893	572490312	/nfs/dbraw/zinc/49/03/12/572490312.db2.gz	WDDYRZGXQLLREH-UHFFFAOYSA-N	0	0	176.237	0.872	10	30		ACEERN
C[C@@H](C#N)CSC[C@@H](O)CO	86659541	572969726	/nfs/dbraw/zinc/96/97/26/572969726.db2.gz	DDIGUWUIEOVPFT-BQBZGAKWSA-N	0	0	175.253	0.232	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnccn1	307300658	572497234	/nfs/dbraw/zinc/49/72/34/572497234.db2.gz	SNSMPQQYKMBXRE-SSDOTTSWSA-N	0	0	176.175	0.655	10	30		ACEERN
CN[C@H](C#N)CCOC1CCOCC1	62449597	572497247	/nfs/dbraw/zinc/49/72/47/572497247.db2.gz	OYSUXWAZNDKRQK-VIFPVBQESA-N	0	0	198.266	0.684	10	30		ACEERN
C=C(C)[C@H]1C(=O)N[C@@H]1C(=O)OCC	238270323	572497279	/nfs/dbraw/zinc/49/72/79/572497279.db2.gz	ILILDKURVLBCIJ-RQJHMYQMSA-N	0	0	183.207	0.240	10	30		ACEERN
C#CC(C)(C)N[C@@H](C(=O)OC)C1CC1	234547549	572507154	/nfs/dbraw/zinc/50/71/54/572507154.db2.gz	JPQAENJWRLNROJ-SECBINFHSA-N	0	0	195.262	0.939	10	30		ACEERN
CC[C@@]1(CC=O)C[C@@H](CO)OC1=O	238276054	572507163	/nfs/dbraw/zinc/50/71/63/572507163.db2.gz	IWXDKSMVDIDJIE-IONNQARKSA-N	0	0	186.207	0.280	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1noc(C)n1	307484131	572518712	/nfs/dbraw/zinc/51/87/12/572518712.db2.gz	IDJRBOLNRLWDLR-SSDOTTSWSA-N	0	0	179.223	0.832	10	30		ACEERN
C=CCCCCN1C[C@@H](O)CC1=O	308242275	573062935	/nfs/dbraw/zinc/06/29/35/573062935.db2.gz	ZHKFZNJGUPETAO-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1C(=O)CCC=O	308049522	572518802	/nfs/dbraw/zinc/51/88/02/572518802.db2.gz	RIZMZTRLCCZXIK-HTQZYQBOSA-N	0	0	169.224	0.975	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CCCC	308050104	572518811	/nfs/dbraw/zinc/51/88/11/572518811.db2.gz	RQLDERNXFIAQDF-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
CC(C)CC[C@H](C=O)[C@@H](O)[C@H](C)O	308049664	572518868	/nfs/dbraw/zinc/51/88/68/572518868.db2.gz	JZBKCSMUIIQCBV-AEJSXWLSSA-N	0	0	188.267	0.979	10	30		ACEERN
CCOC1CC(C=NN)C1	307784667	572518878	/nfs/dbraw/zinc/51/88/78/572518878.db2.gz	AHMLVZFBHNZVET-UHFFFAOYSA-N	0	0	142.202	0.746	10	30		ACEERN
CCOC(=O)N[C@@]1(C=O)C[C@H]1F	238283577	572518886	/nfs/dbraw/zinc/51/88/86/572518886.db2.gz	VIIGHAXAHNGZHV-IYSWYEEDSA-N	0	0	175.159	0.412	10	30		ACEERN
C#CC(=O)N1CC(CC2CC2)C1	699649419	757471821	/nfs/dbraw/zinc/47/18/21/757471821.db2.gz	IFZBCYZQHUJRCT-UHFFFAOYSA-N	0	0	163.220	0.878	10	30		ACEERN
C#CCC[C@H]1O[C@@H]1CO	307478142	572523706	/nfs/dbraw/zinc/52/37/06/572523706.db2.gz	IPVYSMVVCJAEHI-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
C#CCN(CC#CC)[C@H]1C[C@@H]1CO	308279286	573134832	/nfs/dbraw/zinc/13/48/32/573134832.db2.gz	WYYFVVWBQGXNAZ-MNOVXSKESA-N	0	0	177.247	0.326	10	30		ACEERN
C#CCN(C)Cc1nccnc1C	699520468	757475640	/nfs/dbraw/zinc/47/56/40/757475640.db2.gz	APRZTKQBVCYAHO-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
COC[C@H](C#N)N(C)C[C@@H](C)CO	308507315	573159989	/nfs/dbraw/zinc/15/99/89/573159989.db2.gz	ZXBWKZGAAQWZHZ-BDAKNGLRSA-N	0	0	186.255	0.085	10	30		ACEERN
C[C@@H]1[NH2+]CCCN(CCCC#N)C1=O	63215116	572534281	/nfs/dbraw/zinc/53/42/81/572534281.db2.gz	BVKMDFZQOWDIEG-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H](O)[C@@H]1C)C(=O)[O-]	307427268	572534292	/nfs/dbraw/zinc/53/42/92/572534292.db2.gz	RKJHCLDNLGWRLQ-IUCAKERBSA-N	0	0	199.250	0.472	10	30		ACEERN
CCOC(=O)C(C)(C)C(=O)C=CO	238293791	572534316	/nfs/dbraw/zinc/53/43/16/572534316.db2.gz	KDSZNFICZNEBBH-UHFFFAOYSA-N	0	0	186.207	0.734	10	30		ACEERN
C#C[C@]1(O)CC[C@@H](O)CC1	307412827	572534337	/nfs/dbraw/zinc/53/43/37/572534337.db2.gz	IBUGAQLPTIOAQU-OCAPTIKFSA-N	0	0	140.182	0.286	10	30		ACEERN
C=C1CO[C@H]2[C@H](O)[C@@](C)(O)CC[C@H]12	307403590	572534352	/nfs/dbraw/zinc/53/43/52/572534352.db2.gz	BXOVWLGRVMXWTL-IMSYWVGJSA-N	0	0	184.235	0.463	10	30		ACEERN
N#CCCCN1CCNC1=O	82719762	573168126	/nfs/dbraw/zinc/16/81/26/573168126.db2.gz	JTIIYYIFLGYKOS-UHFFFAOYSA-N	0	0	153.185	0.315	10	30		ACEERN
CC#CC(=O)N[C@](C)(CO)C(C)C	307456375	572534389	/nfs/dbraw/zinc/53/43/89/572534389.db2.gz	DNHPOUUWEYRPDJ-SNVBAGLBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCN1C[C@@H](C)[C@@H](C)C1=O	307467460	572534395	/nfs/dbraw/zinc/53/43/95/572534395.db2.gz	KYUAMNZYKLTMBV-HTQZYQBOSA-N	0	0	151.209	0.734	10	30		ACEERN
Nc1cccc2c([C@@H](O)C=O)c[nH]c12	74275017	572537308	/nfs/dbraw/zinc/53/73/08/572537308.db2.gz	QNTGGJBGNOUNOG-VIFPVBQESA-N	0	0	190.202	0.982	10	30		ACEERN
C#CCCC(=O)NC1=NCCS1	307441247	572537390	/nfs/dbraw/zinc/53/73/90/572537390.db2.gz	ZVBVAEMDBQOXBB-UHFFFAOYSA-N	0	0	182.248	0.619	10	30		ACEERN
C[C@](O)(C=O)C1(C#N)CCC1	85897846	573198715	/nfs/dbraw/zinc/19/87/15/573198715.db2.gz	GMOLLPPJOICSFZ-ZETCQYMHSA-N	0	0	153.181	0.630	10	30		ACEERN
C=C[C@H](C)N[C@H]1C=CS(=O)(=O)C1	235540883	573214845	/nfs/dbraw/zinc/21/48/45/573214845.db2.gz	YLQDPCIYQPDSDP-YUMQZZPRSA-N	0	0	187.264	0.461	10	30		ACEERN
C#CCONC1CCC(O)CC1	306311586	572611797	/nfs/dbraw/zinc/61/17/97/572611797.db2.gz	VDIGTYFUBNFTFW-UHFFFAOYSA-N	0	0	169.224	0.444	10	30		ACEERN
C=C[C@H]1CO[C@@H](O)C[C@H]1CCO	306374856	572611798	/nfs/dbraw/zinc/61/17/98/572611798.db2.gz	RGBQUNHVYIYCJK-DJLDLDEBSA-N	0	0	172.224	0.526	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@H]1COCCO1	753415049	757484525	/nfs/dbraw/zinc/48/45/25/757484525.db2.gz	AAFOHIFUGPNFLS-JGVFFNPUSA-N	0	0	199.206	0.247	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@@H]1COCCO1	753415059	757484655	/nfs/dbraw/zinc/48/46/55/757484655.db2.gz	AAFOHIFUGPNFLS-SFYZADRCSA-N	0	0	199.206	0.247	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H]1COCCO1	753414967	757484854	/nfs/dbraw/zinc/48/48/54/757484854.db2.gz	AAFOHIFUGPNFLS-HTQZYQBOSA-N	0	0	199.206	0.247	10	30		ACEERN
C[C@](O)(CC=O)Cc1csnn1	308075614	572611828	/nfs/dbraw/zinc/61/18/28/572611828.db2.gz	DEYMWDXJZFEXMD-ZETCQYMHSA-N	0	0	186.236	0.421	10	30		ACEERN
C=C1CCN([C@@H]2CCOC2=O)CC1	306344243	572611829	/nfs/dbraw/zinc/61/18/29/572611829.db2.gz	CLCQFBDPPRKTTQ-SECBINFHSA-N	0	0	181.235	0.954	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@@H]1COCCO1	753415063	757485028	/nfs/dbraw/zinc/48/50/28/757485028.db2.gz	AAFOHIFUGPNFLS-YUMQZZPRSA-N	0	0	199.206	0.247	10	30		ACEERN
COP(=O)(C[C@H]1O[C@@H]1C=O)OC	238357718	572611861	/nfs/dbraw/zinc/61/18/61/572611861.db2.gz	MHGPJZNQUQFQPV-PHDIDXHHSA-N	0	0	194.123	0.439	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cncnc1	760604043	757486532	/nfs/dbraw/zinc/48/65/32/757486532.db2.gz	XORUXEVONDZBLJ-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C=C(C)C[C@@H]1C[C@@](C)(O)[C@H](O)O1	306392120	572611928	/nfs/dbraw/zinc/61/19/28/572611928.db2.gz	FKGXVWMSTATOHP-IWSPIJDZSA-N	0	0	172.224	0.811	10	30		ACEERN
Cn1ccnc1CNC(=O)CCS	236081278	572611969	/nfs/dbraw/zinc/61/19/69/572611969.db2.gz	HJJHINXFRNCLBB-UHFFFAOYSA-N	0	0	199.279	0.356	10	30		ACEERN
C[C@H](NC(=O)CS)[C@H]1CCOC1	123882462	573229285	/nfs/dbraw/zinc/22/92/85/573229285.db2.gz	DWHNQFPUSIMVQZ-BQBZGAKWSA-N	0	0	189.280	0.457	10	30		ACEERN
Cn1nnc2c1[C@@H](C#N)CC2	28453306	572619865	/nfs/dbraw/zinc/61/98/65/572619865.db2.gz	UXARLXPWJQBACV-RXMQYKEDSA-N	0	0	148.169	0.368	10	30		ACEERN
N#CCc1cc(-c2cn[nH]n2)n[nH]1	74309320	572619884	/nfs/dbraw/zinc/61/98/84/572619884.db2.gz	FLCMUFQCQQQXMC-UHFFFAOYSA-N	0	0	174.167	0.261	10	30		ACEERN
CC(C)CN(CC(N)=O)[C@H](C)CC#N	42691286	573234218	/nfs/dbraw/zinc/23/42/18/573234218.db2.gz	UPRVJBMDLPEZHP-SECBINFHSA-N	0	0	197.282	0.732	10	30		ACEERN
N#CCc1ncnc2c1COCC2	74308890	572635360	/nfs/dbraw/zinc/63/53/60/572635360.db2.gz	PXLJKIXJDOULKI-UHFFFAOYSA-N	0	0	175.191	0.615	10	30		ACEERN
N#CC[C@@H]1NCCc2ncncc21	74309151	572635408	/nfs/dbraw/zinc/63/54/08/572635408.db2.gz	BTYMVOYNMRYRGJ-QMMMGPOBSA-N	0	0	174.207	0.577	10	30		ACEERN
N#CCc1nc(-c2cc[nH]n2)no1	74308980	572635435	/nfs/dbraw/zinc/63/54/35/572635435.db2.gz	XMCUIBPGXOMBBH-UHFFFAOYSA-N	0	0	175.151	0.526	10	30		ACEERN
C=C(C)CC(=O)N1CCC(O)CC1	306493290	572639366	/nfs/dbraw/zinc/63/93/66/572639366.db2.gz	RRGRKXORICDXHM-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
C[C@H](CO)COC(=O)CC1(C#N)CC1	815416781	757495382	/nfs/dbraw/zinc/49/53/82/757495382.db2.gz	KPKJSEPNPVSJTC-MRVPVSSYSA-N	0	0	197.234	0.852	10	30		ACEERN
CC#CCOC(=O)c1cnn(CC)n1	815427066	757495396	/nfs/dbraw/zinc/49/53/96/757495396.db2.gz	JMWCHZCQOYBOSB-UHFFFAOYSA-N	0	0	193.206	0.478	10	30		ACEERN
CCn1ncc(C(=O)O[C@H](C)C#N)n1	815428017	757495616	/nfs/dbraw/zinc/49/56/16/757495616.db2.gz	UNXXCUXBBYJNQR-ZCFIWIBFSA-N	0	0	194.194	0.367	10	30		ACEERN
C[C@@H](CO)COC(=O)CC1(C#N)CC1	815416782	757495710	/nfs/dbraw/zinc/49/57/10/757495710.db2.gz	KPKJSEPNPVSJTC-QMMMGPOBSA-N	0	0	197.234	0.852	10	30		ACEERN
C[C@@H](CC#N)N1CCC(O)CC1	48208997	572639404	/nfs/dbraw/zinc/63/94/04/572639404.db2.gz	MLXOFYOGXCMTBB-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
CCn1ncc(C(=O)O[C@@H](C)C#N)n1	815428016	757496096	/nfs/dbraw/zinc/49/60/96/757496096.db2.gz	UNXXCUXBBYJNQR-LURJTMIESA-N	0	0	194.194	0.367	10	30		ACEERN
C=CCOC(=O)[C@H]1CCNC(=O)CC1	815416961	757496187	/nfs/dbraw/zinc/49/61/87/757496187.db2.gz	PNGDHUOJPOEJID-MRVPVSSYSA-N	0	0	197.234	0.632	10	30		ACEERN
C#CCOC(=O)[C@H]1CCNC(=O)CC1	815424273	757496405	/nfs/dbraw/zinc/49/64/05/757496405.db2.gz	XTTPYKKQYBBYOQ-MRVPVSSYSA-N	0	0	195.218	0.079	10	30		ACEERN
N#CC1(CC(=O)OCCCCO)CC1	815415105	757496444	/nfs/dbraw/zinc/49/64/44/757496444.db2.gz	DARLBDGEUAQEDE-UHFFFAOYSA-N	0	0	197.234	0.996	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCNC(=O)CC1	815416962	757496475	/nfs/dbraw/zinc/49/64/75/757496475.db2.gz	PNGDHUOJPOEJID-QMMMGPOBSA-N	0	0	197.234	0.632	10	30		ACEERN
C#CCCOC(=O)c1cnn(CC)n1	815426712	757496585	/nfs/dbraw/zinc/49/65/85/757496585.db2.gz	VSFGYPDWBDLINI-UHFFFAOYSA-N	0	0	193.206	0.478	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCNC(=O)CC1	815424274	757496640	/nfs/dbraw/zinc/49/66/40/757496640.db2.gz	XTTPYKKQYBBYOQ-QMMMGPOBSA-N	0	0	195.218	0.079	10	30		ACEERN
C=C[C@](C)(O)[C@@H](C)CO	306481731	572639446	/nfs/dbraw/zinc/63/94/46/572639446.db2.gz	LHCQDLLTFHPWJS-BQBZGAKWSA-N	0	0	130.187	0.552	10	30		ACEERN
C#CCOCCOC(=O)[C@@H]1CC12CC2	817722995	757497211	/nfs/dbraw/zinc/49/72/11/757497211.db2.gz	TTXRYKIITJYVFP-VIFPVBQESA-N	0	0	194.230	0.980	10	30		ACEERN
COC(=O)C1(CCC=O)CC1	238373147	572641265	/nfs/dbraw/zinc/64/12/65/572641265.db2.gz	DMAZQNXPZMNHNP-UHFFFAOYSA-N	0	0	156.181	0.919	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@@H](C)COC	308316064	573238648	/nfs/dbraw/zinc/23/86/48/573238648.db2.gz	WXUSUNHQSVLYHM-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C#CCN(CC#C)Cc1cnns1	827949551	757498330	/nfs/dbraw/zinc/49/83/30/757498330.db2.gz	PCDMIBUMAOOVEG-UHFFFAOYSA-N	0	0	191.259	0.607	10	30		ACEERN
OCC#CC#CCn1cccc1	221831068	572641284	/nfs/dbraw/zinc/64/12/84/572641284.db2.gz	XGLRKRMZWWOWSB-UHFFFAOYSA-N	0	0	159.188	0.487	10	30		ACEERN
C#CC(=O)N1C[C@H]2CCC[C@@H]2C1	306475088	572641288	/nfs/dbraw/zinc/64/12/88/572641288.db2.gz	HFZAJWKPLZAQHX-RKDXNWHRSA-N	0	0	163.220	0.878	10	30		ACEERN
C=C[C@@H](C)OC(=O)COC	306496510	572641301	/nfs/dbraw/zinc/64/13/01/572641301.db2.gz	DRHXKFIRNBIIPY-ZCFIWIBFSA-N	0	0	144.170	0.751	10	30		ACEERN
COC(=O)[C@@](C)(C=O)CCC#N	238373777	572641307	/nfs/dbraw/zinc/64/13/07/572641307.db2.gz	PRCMTGHOTVQWTA-MRVPVSSYSA-N	0	0	169.180	0.668	10	30		ACEERN
C[C@H](C=O)CC[C@H](O)C(C)(C)O	238373932	572641347	/nfs/dbraw/zinc/64/13/47/572641347.db2.gz	DPGHUBPIHGVMFK-YUMQZZPRSA-N	0	0	174.240	0.733	10	30		ACEERN
CSCCC=NNS(C)(=O)=O	307851230	572641388	/nfs/dbraw/zinc/64/13/88/572641388.db2.gz	AMDAREQPVLMZDB-UHFFFAOYSA-N	0	0	196.297	0.275	10	30		ACEERN
CCN(CCOC)C(=O)C1(C#N)CC1	87671682	572651807	/nfs/dbraw/zinc/65/18/07/572651807.db2.gz	VTUKEAGHEISJFX-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
N#CCCCCC(=O)O[C@H]1CNOC1	848056768	757501661	/nfs/dbraw/zinc/50/16/61/757501661.db2.gz	IBMKWWWNZCSWRC-QMMMGPOBSA-N	0	0	198.222	0.517	10	30		ACEERN
N#CC1(CC(=O)O[C@H]2CNOC2)CC1	848056796	757501672	/nfs/dbraw/zinc/50/16/72/757501672.db2.gz	AUQVLINSHDOYED-ZETCQYMHSA-N	0	0	196.206	0.127	10	30		ACEERN
C=CCOC(=O)C1CC(=O)C1	307666966	572659627	/nfs/dbraw/zinc/65/96/27/572659627.db2.gz	FXFRJXYCCGPQDJ-UHFFFAOYSA-N	0	0	154.165	0.695	10	30		ACEERN
C#CCN(CC#N)CCC(OC)OC	852011064	757502194	/nfs/dbraw/zinc/50/21/94/757502194.db2.gz	ZOVMOFVGCZQWKB-UHFFFAOYSA-N	0	0	196.250	0.454	10	30		ACEERN
C#CC[C@H](C)NC(=O)N[C@@H](C)C#C	306451304	572659645	/nfs/dbraw/zinc/65/96/45/572659645.db2.gz	WFIHKYSNHNLTOS-IUCAKERBSA-N	0	0	178.235	0.719	10	30		ACEERN
OCCC#Cc1cnsc1	404655686	572659650	/nfs/dbraw/zinc/65/96/50/572659650.db2.gz	TYYZTDQAVVWSJD-UHFFFAOYSA-N	0	0	153.206	0.877	10	30		ACEERN
C#C[C@]1(O)CCOC[C@H]1C	301022161	572659660	/nfs/dbraw/zinc/65/96/60/572659660.db2.gz	NUBODNCUYBJKLW-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
C=CCN(CCOC)Cc1cnon1	851979463	757503438	/nfs/dbraw/zinc/50/34/38/757503438.db2.gz	CYQKVQJGCWTQDA-UHFFFAOYSA-N	0	0	197.238	0.704	10	30		ACEERN
C#CC(C)(C)N(C)Cc1cnon1	851986279	757503593	/nfs/dbraw/zinc/50/35/93/757503593.db2.gz	HDHKYJHJGZUOHY-UHFFFAOYSA-N	0	0	179.223	0.913	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cn(C)cn1	851989747	757504303	/nfs/dbraw/zinc/50/43/03/757504303.db2.gz	KWUGPXSRCABFSJ-VIFPVBQESA-N	0	0	177.251	0.874	10	30		ACEERN
C=C1C[C@@H]1C(=O)Nc1ncccn1	221510761	572660429	/nfs/dbraw/zinc/66/04/29/572660429.db2.gz	NVSANQPSLVSRJP-ZETCQYMHSA-N	0	0	175.191	0.991	10	30		ACEERN
O=C1N=NCN1N=C[C@@H]1CC12CC2	863104538	757507231	/nfs/dbraw/zinc/50/72/31/757507231.db2.gz	KKCJWLYNRPAPND-LURJTMIESA-N	0	0	178.195	0.618	10	30		ACEERN
NC(=O)CON=C[C@@H]1CC12CC2	863105116	757507355	/nfs/dbraw/zinc/50/73/55/757507355.db2.gz	WVQWKBCMLFGLHT-LURJTMIESA-N	0	0	168.196	0.274	10	30		ACEERN
Cc1nnc(C=NNC2CC2)s1	863106627	757507610	/nfs/dbraw/zinc/50/76/10/757507610.db2.gz	JKULXMJBLWUVCF-UHFFFAOYSA-N	0	0	182.252	0.932	10	30		ACEERN
NC(=O)CON=C[C@H]1CC12CC2	863105117	757507796	/nfs/dbraw/zinc/50/77/96/757507796.db2.gz	WVQWKBCMLFGLHT-ZCFIWIBFSA-N	0	0	168.196	0.274	10	30		ACEERN
O=C1N=NCN1N=C[C@H]1CC12CC2	863104539	757507905	/nfs/dbraw/zinc/50/79/05/757507905.db2.gz	KKCJWLYNRPAPND-ZCFIWIBFSA-N	0	0	178.195	0.618	10	30		ACEERN
C=C[C@@H]1[C@@H](CCO)OC(=O)[C@@H]1C	306424629	572662452	/nfs/dbraw/zinc/66/24/52/572662452.db2.gz	IQPAGSGECJQLJD-GJMOJQLCSA-N	0	0	170.208	0.733	10	30		ACEERN
CC[C@H]1CSC(=NC(N)=O)O1	307863481	572662468	/nfs/dbraw/zinc/66/24/68/572662468.db2.gz	OEKAQZJCUMRWCL-BYPYZUCNSA-N	0	0	174.225	0.963	10	30		ACEERN
CCSC(C=O)=NC(=O)NC	307863690	572662540	/nfs/dbraw/zinc/66/25/40/572662540.db2.gz	PCHVEOWIJQIORE-UHFFFAOYSA-N	0	0	174.225	0.676	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CSC[C@]2(C)C1	885187825	757511848	/nfs/dbraw/zinc/51/18/48/757511848.db2.gz	HQNMZSIQQVSDCL-SCZZXKLOSA-N	0	0	195.287	0.831	10	30		ACEERN
C=CCN1CC[C@H](O)[C@H](F)C1	885266504	757511886	/nfs/dbraw/zinc/51/18/86/757511886.db2.gz	UYTBIKDNMIIIPF-SFYZADRCSA-N	0	0	159.204	0.577	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cncnc1N	306581692	572673893	/nfs/dbraw/zinc/67/38/93/572673893.db2.gz	ZZSKJGWAHXARQW-ZCFIWIBFSA-N	0	0	192.222	0.363	10	30		ACEERN
COC(=O)NCCN[C@H](C)CC#N	308332586	573260978	/nfs/dbraw/zinc/26/09/78/573260978.db2.gz	LPZHBBHHNDNZQL-SSDOTTSWSA-N	0	0	185.227	0.234	10	30		ACEERN
C#CCN1CC[C@H](O)[C@H](F)C1	885259047	757512646	/nfs/dbraw/zinc/51/26/46/757512646.db2.gz	CKSWKXOHIWJDJE-SFYZADRCSA-N	0	0	157.188	0.024	10	30		ACEERN
CC#CC(=O)NOCC(F)F	306518013	572676475	/nfs/dbraw/zinc/67/64/75/572676475.db2.gz	BIESPRBSLOCXLY-UHFFFAOYSA-N	0	0	163.123	0.323	10	30		ACEERN
C=CCNC(=O)[C@H]1OCCO[C@H]1C	885179556	757512847	/nfs/dbraw/zinc/51/28/47/757512847.db2.gz	YLZCUAJAMOJDCE-YUMQZZPRSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CCCn1nnnc1C	306504774	572676489	/nfs/dbraw/zinc/67/64/89/572676489.db2.gz	DPEURRKGRPYRPH-UHFFFAOYSA-N	0	0	138.174	0.558	10	30		ACEERN
C=CCN1CC[C@@H](O)[C@@H](F)C1	885266503	757513101	/nfs/dbraw/zinc/51/31/01/757513101.db2.gz	UYTBIKDNMIIIPF-JGVFFNPUSA-N	0	0	159.204	0.577	10	30		ACEERN
C#CCCNCc1cocn1	307650017	572676505	/nfs/dbraw/zinc/67/65/05/572676505.db2.gz	GYXVKQFRCCQRFY-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@@H]1C(N)=O	48582824	572676510	/nfs/dbraw/zinc/67/65/10/572676510.db2.gz	WDCUQPWFALZDMZ-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
C#C[C@@H]1CCCCN1C(N)=O	885239631	757513894	/nfs/dbraw/zinc/51/38/94/757513894.db2.gz	DDPUQJAQFZALAY-SSDOTTSWSA-N	0	0	152.197	0.553	10	30		ACEERN
C=CCOC(=O)NC[C@@H](C)CCO	85132762	572676544	/nfs/dbraw/zinc/67/65/44/572676544.db2.gz	ROVLRPSHMZBHIN-QMMMGPOBSA-N	0	0	187.239	0.917	10	30		ACEERN
C#C[C@H]1CCCCN1C(N)=O	885239633	757514552	/nfs/dbraw/zinc/51/45/52/757514552.db2.gz	DDPUQJAQFZALAY-ZETCQYMHSA-N	0	0	152.197	0.553	10	30		ACEERN
C=CCN1CC[C@@H](O)[C@H](F)C1	885266502	757514596	/nfs/dbraw/zinc/51/45/96/757514596.db2.gz	UYTBIKDNMIIIPF-HTQZYQBOSA-N	0	0	159.204	0.577	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1C#C	885269223	757514727	/nfs/dbraw/zinc/51/47/27/757514727.db2.gz	ONANFFVYKHHXKJ-SECBINFHSA-N	0	0	161.204	0.634	10	30		ACEERN
C=CC[C@H]1[C@H](O)[C@H](O)[C@@H]2C=CCO[C@H]12	307654854	572676579	/nfs/dbraw/zinc/67/65/79/572676579.db2.gz	WCIKNEQHZYNHJL-LADJIXMOSA-N	0	0	196.246	0.485	10	30		ACEERN
C#CC[N@@H+](C)[C@@H](C)CC(=O)[O-]	307673160	572676584	/nfs/dbraw/zinc/67/65/84/572676584.db2.gz	AUOKMTNRARXBHL-ZETCQYMHSA-N	0	0	155.197	0.415	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H]1C#C	885269224	757515224	/nfs/dbraw/zinc/51/52/24/757515224.db2.gz	ONANFFVYKHHXKJ-VIFPVBQESA-N	0	0	161.204	0.634	10	30		ACEERN
N#Cc1cncc(-c2cnc[nH]c2=O)c1	236417507	572678974	/nfs/dbraw/zinc/67/89/74/572678974.db2.gz	IOCSMOPGVSUPAT-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
C=C[C@H](O)[C@H]1[C@H]2CCC[C@H]2[C@H]1O	306570739	572678976	/nfs/dbraw/zinc/67/89/76/572678976.db2.gz	NPLWSKWHJFNAEK-SQXHDICFSA-N	0	0	168.236	0.940	10	30		ACEERN
C#CCN1CC[C@@H](O)[C@@H](F)C1	885259046	757515395	/nfs/dbraw/zinc/51/53/95/757515395.db2.gz	CKSWKXOHIWJDJE-JGVFFNPUSA-N	0	0	157.188	0.024	10	30		ACEERN
C=CCN1CC[C@H](O)[C@@H](F)C1	885266505	757515521	/nfs/dbraw/zinc/51/55/21/757515521.db2.gz	UYTBIKDNMIIIPF-YUMQZZPRSA-N	0	0	159.204	0.577	10	30		ACEERN
C=CC(C)(C)NC(=O)NC	885231324	757515791	/nfs/dbraw/zinc/51/57/91/757515791.db2.gz	SZZZLXGXGHOXTB-UHFFFAOYSA-N	0	0	142.202	0.880	10	30		ACEERN
C#CCN1CC[C@H](O)[C@@H](F)C1	885259048	757515906	/nfs/dbraw/zinc/51/59/06/757515906.db2.gz	CKSWKXOHIWJDJE-YUMQZZPRSA-N	0	0	157.188	0.024	10	30		ACEERN
C#CCN1CC[C@@H](O)[C@H](F)C1	885259045	757516474	/nfs/dbraw/zinc/51/64/74/757516474.db2.gz	CKSWKXOHIWJDJE-HTQZYQBOSA-N	0	0	157.188	0.024	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@]2(C(N)=O)C1	885183940	757516611	/nfs/dbraw/zinc/51/66/11/757516611.db2.gz	VYOFDDLZKRIQSR-WPRPVWTQSA-N	0	0	193.250	0.097	10	30		ACEERN
C#CCNC(=O)C1(C2CC2)CC1	885271173	757516704	/nfs/dbraw/zinc/51/67/04/757516704.db2.gz	OZSWBHOJFBJHMI-UHFFFAOYSA-N	0	0	163.220	0.926	10	30		ACEERN
CC#CCn1cc(C(=O)OC)nn1	306506134	572679038	/nfs/dbraw/zinc/67/90/38/572679038.db2.gz	GGDBTWVFVSPWKR-UHFFFAOYSA-N	0	0	179.179	0.088	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@H]1C1CC1	885368039	757517712	/nfs/dbraw/zinc/51/77/12/757517712.db2.gz	DUDYUYWBISGAKR-IUCAKERBSA-N	0	0	179.219	0.161	10	30		ACEERN
C#CCCN1CC[C@@H](O)[C@@H](F)C1	885325426	757518093	/nfs/dbraw/zinc/51/80/93/757518093.db2.gz	XBWXHFAKQCBOIG-DTWKUNHWSA-N	0	0	171.215	0.414	10	30		ACEERN
C=C(C)CN1CC[C@@H](O)[C@H](F)C1	885343298	757518256	/nfs/dbraw/zinc/51/82/56/757518256.db2.gz	KMQVOBPEILIWQI-RKDXNWHRSA-N	0	0	173.231	0.967	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306514662	572679119	/nfs/dbraw/zinc/67/91/19/572679119.db2.gz	VAYUCMUXYJCOFM-YIZRAAEISA-N	0	0	181.235	0.714	10	30		ACEERN
N#CCCN1CC[C@@H](O)[C@H](F)C1	885334391	757519159	/nfs/dbraw/zinc/51/91/59/757519159.db2.gz	WTAXBFQDQYBZHG-HTQZYQBOSA-N	0	0	172.203	0.305	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)NC	885282809	757519321	/nfs/dbraw/zinc/51/93/21/757519321.db2.gz	OMUUTEOOEZTXAG-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
CO[C@H](C)CCNC(=O)[C@H](C)S	308093500	572679148	/nfs/dbraw/zinc/67/91/48/572679148.db2.gz	WCRNMNKTIGBEFG-RQJHMYQMSA-N	0	0	191.296	0.846	10	30		ACEERN
CC[C@@](C)(O)C#Cc1nncn1C	307627362	572679162	/nfs/dbraw/zinc/67/91/62/572679162.db2.gz	LJCTZAJFOFZVRO-SECBINFHSA-N	0	0	179.223	0.328	10	30		ACEERN
CC(C)C(=O)C=C[C@H]1COC(=O)N1	308094047	572679165	/nfs/dbraw/zinc/67/91/65/572679165.db2.gz	VXBYMJOOEHDNJG-AVALRIAPSA-N	0	0	183.207	0.876	10	30		ACEERN
C#CCCCN1CC(=O)N(C)C1	306513853	572679168	/nfs/dbraw/zinc/67/91/68/572679168.db2.gz	SUNGHDOGZBALKQ-UHFFFAOYSA-N	0	0	166.224	0.131	10	30		ACEERN
C=C(Cl)CN(C)[C@H](C)C(N)=O	307625903	572679171	/nfs/dbraw/zinc/67/91/71/572679171.db2.gz	PPPRQMYMWHUILU-ZCFIWIBFSA-N	0	0	176.647	0.545	10	30		ACEERN
C=C(C)CN1CC[C@H](O)[C@H](F)C1	885343295	757519872	/nfs/dbraw/zinc/51/98/72/757519872.db2.gz	KMQVOBPEILIWQI-BDAKNGLRSA-N	0	0	173.231	0.967	10	30		ACEERN
Cc1c[nH]c(C)c1[C@@H](O)C=O	74343178	572679177	/nfs/dbraw/zinc/67/91/77/572679177.db2.gz	AAKSRNUGBFTWEV-ZETCQYMHSA-N	0	0	153.181	0.864	10	30		ACEERN
C#C[C@H]1CCCCN1CC(=O)OC	885393056	757519984	/nfs/dbraw/zinc/51/99/84/757519984.db2.gz	XGSNKZZNLZXAME-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)COC	885391416	757520099	/nfs/dbraw/zinc/52/00/99/757520099.db2.gz	HFLJSGVPLCGWPT-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)NC	885282810	757520166	/nfs/dbraw/zinc/52/01/66/757520166.db2.gz	OMUUTEOOEZTXAG-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C=CC(C)(C)NS(=O)(=O)CC	885357725	757520191	/nfs/dbraw/zinc/52/01/91/757520191.db2.gz	FYCXIADBRHROIZ-UHFFFAOYSA-N	0	0	177.269	0.890	10	30		ACEERN
C#CCNC(=O)N[C@H](C)CC#C	306514040	572679189	/nfs/dbraw/zinc/67/91/89/572679189.db2.gz	TXBQQOPCBLAORT-MRVPVSSYSA-N	0	0	164.208	0.331	10	30		ACEERN
CC(=O)O[C@H](C)C(=O)C=CO	238406352	572679199	/nfs/dbraw/zinc/67/91/99/572679199.db2.gz	WJIREOSWDYCWPX-RXMQYKEDSA-N	0	0	158.153	0.096	10	30		ACEERN
C#CCCN1CC[C@H](O)[C@H](F)C1	885325425	757520961	/nfs/dbraw/zinc/52/09/61/757520961.db2.gz	XBWXHFAKQCBOIG-BDAKNGLRSA-N	0	0	171.215	0.414	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)CC#N	885351227	757521025	/nfs/dbraw/zinc/52/10/25/757521025.db2.gz	YFNFPQHCXHKARZ-VIFPVBQESA-N	0	0	176.219	0.914	10	30		ACEERN
N#CCNC(=O)C1(C2CC2)CC1	885273922	757521094	/nfs/dbraw/zinc/52/10/94/757521094.db2.gz	IJYPOVKIJBJLNK-UHFFFAOYSA-N	0	0	164.208	0.816	10	30		ACEERN
C#CCN1CCO[C@@H]2COCC[C@@H]21	885392468	757521448	/nfs/dbraw/zinc/52/14/48/757521448.db2.gz	AGJLGLGLTBKUTL-VHSXEESVSA-N	0	0	181.235	0.109	10	30		ACEERN
C=C(CO)[C@@]1(O)C=C(C)CC[C@H]1O	306526567	572679236	/nfs/dbraw/zinc/67/92/36/572679236.db2.gz	UZGJYNKPOBUOFX-ZJUUUORDSA-N	0	0	184.235	0.367	10	30		ACEERN
C=C(CO)[C@]1(O)C=C(C)CC[C@H]1O	306526564	572679241	/nfs/dbraw/zinc/67/92/41/572679241.db2.gz	UZGJYNKPOBUOFX-NXEZZACHSA-N	0	0	184.235	0.367	10	30		ACEERN
COc1nc(C)c(CC#N)c(OC)n1	214715903	572679252	/nfs/dbraw/zinc/67/92/52/572679252.db2.gz	NOHMDXRDAYTKFX-UHFFFAOYSA-N	0	0	193.206	0.868	10	30		ACEERN
CC#CCN1CC[C@@H](O)[C@H](F)C1	885327811	757522138	/nfs/dbraw/zinc/52/21/38/757522138.db2.gz	LJXVLYWJXVASDJ-RKDXNWHRSA-N	0	0	171.215	0.414	10	30		ACEERN
N#CCCN1CC[C@@H](O)[C@@H](F)C1	885334392	757522544	/nfs/dbraw/zinc/52/25/44/757522544.db2.gz	WTAXBFQDQYBZHG-JGVFFNPUSA-N	0	0	172.203	0.305	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@@H]1C1CC1	885368040	757522867	/nfs/dbraw/zinc/52/28/67/757522867.db2.gz	DUDYUYWBISGAKR-RKDXNWHRSA-N	0	0	179.219	0.161	10	30		ACEERN
C=CCNC(=S)N[C@H](C)CF	307623438	572701214	/nfs/dbraw/zinc/70/12/14/572701214.db2.gz	DQEURXVXOZTJBL-ZCFIWIBFSA-N	0	0	176.260	0.995	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@H]1C1CC1	885368037	757522940	/nfs/dbraw/zinc/52/29/40/757522940.db2.gz	DUDYUYWBISGAKR-DTWKUNHWSA-N	0	0	179.219	0.161	10	30		ACEERN
CC#CCN1CC[C@H](O)[C@H](F)C1	885327808	757522975	/nfs/dbraw/zinc/52/29/75/757522975.db2.gz	LJXVLYWJXVASDJ-BDAKNGLRSA-N	0	0	171.215	0.414	10	30		ACEERN
C=CC(C)(C)NS(C)(=O)=O	885271792	757523457	/nfs/dbraw/zinc/52/34/57/757523457.db2.gz	IPWDVDQZEUBNFB-UHFFFAOYSA-N	0	0	163.242	0.500	10	30		ACEERN
C#CCCN1CC[C@@H](O)[C@H](F)C1	885325428	757523516	/nfs/dbraw/zinc/52/35/16/757523516.db2.gz	XBWXHFAKQCBOIG-RKDXNWHRSA-N	0	0	171.215	0.414	10	30		ACEERN
C=C(C)CN1CC[C@@H](O)[C@@H](F)C1	885343296	757523663	/nfs/dbraw/zinc/52/36/63/757523663.db2.gz	KMQVOBPEILIWQI-DTWKUNHWSA-N	0	0	173.231	0.967	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@@H]1C1CC1	885368035	757524182	/nfs/dbraw/zinc/52/41/82/757524182.db2.gz	DUDYUYWBISGAKR-BDAKNGLRSA-N	0	0	179.219	0.161	10	30		ACEERN
C#CCCN1CC[C@H](O)[C@@H](F)C1	885325427	757527377	/nfs/dbraw/zinc/52/73/77/757527377.db2.gz	XBWXHFAKQCBOIG-IUCAKERBSA-N	0	0	171.215	0.414	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)COC	885391414	757527445	/nfs/dbraw/zinc/52/74/45/757527445.db2.gz	HFLJSGVPLCGWPT-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CC#CCN1CC[C@@H](O)[C@@H](F)C1	885327809	757527774	/nfs/dbraw/zinc/52/77/74/757527774.db2.gz	LJXVLYWJXVASDJ-DTWKUNHWSA-N	0	0	171.215	0.414	10	30		ACEERN
C#C[C@@H]1CCCCN1CC(=O)OC	885393054	757528041	/nfs/dbraw/zinc/52/80/41/757528041.db2.gz	XGSNKZZNLZXAME-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C=C(C)CN1CC[C@H](O)[C@@H](F)C1	885343297	757528134	/nfs/dbraw/zinc/52/81/34/757528134.db2.gz	KMQVOBPEILIWQI-IUCAKERBSA-N	0	0	173.231	0.967	10	30		ACEERN
CC(C)Oc1cnc(/C(N)=N/O)cn1	70581850	572706509	/nfs/dbraw/zinc/70/65/09/572706509.db2.gz	PFONOWGYRKFQPW-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
C=C[C@@H](OC(C)=O)[C@@H](O)CC	307873931	572706520	/nfs/dbraw/zinc/70/65/20/572706520.db2.gz	LRANGBLIKOYQAO-JGVFFNPUSA-N	0	0	158.197	0.875	10	30		ACEERN
CC#CCN1CC[C@H](O)[C@@H](F)C1	885327810	757528874	/nfs/dbraw/zinc/52/88/74/757528874.db2.gz	LJXVLYWJXVASDJ-IUCAKERBSA-N	0	0	171.215	0.414	10	30		ACEERN
N#CCCN1CC[C@H](O)[C@H](F)C1	885334393	757529035	/nfs/dbraw/zinc/52/90/35/757529035.db2.gz	WTAXBFQDQYBZHG-SFYZADRCSA-N	0	0	172.203	0.305	10	30		ACEERN
N#CCCN1CC[C@H](O)[C@@H](F)C1	885334394	757529351	/nfs/dbraw/zinc/52/93/51/757529351.db2.gz	WTAXBFQDQYBZHG-YUMQZZPRSA-N	0	0	172.203	0.305	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)CC#N	885351226	757530353	/nfs/dbraw/zinc/53/03/53/757530353.db2.gz	YFNFPQHCXHKARZ-SECBINFHSA-N	0	0	176.219	0.914	10	30		ACEERN
C[C@@H](C#N)NCCc1cnn(C)c1	87766437	572706650	/nfs/dbraw/zinc/70/66/50/572706650.db2.gz	BPYVSPTZFXZFLT-QMMMGPOBSA-N	0	0	178.239	0.464	10	30		ACEERN
C=CC(C)(C)NS(=O)(=O)N(C)C	885608269	757533411	/nfs/dbraw/zinc/53/34/11/757533411.db2.gz	ZYTXIWIFSMQDIM-UHFFFAOYSA-N	0	0	192.284	0.347	10	30		ACEERN
C=C[C@@H]1[C@H](O)C[C@H]2C(=O)C[C@H]12	306632058	572718419	/nfs/dbraw/zinc/71/84/19/572718419.db2.gz	OPYOBMRRPIDSJV-LXGUWJNJSA-N	0	0	152.193	0.758	10	30		ACEERN
C#CCCC[N@H+]1CC[C@H](O)[C@@H](F)C1	885476367	757534947	/nfs/dbraw/zinc/53/49/47/757534947.db2.gz	BGDQBTQIZZSWPO-UWVGGRQHSA-N	0	0	185.242	0.805	10	30		ACEERN
C#CCCC[N@H+]1CC[C@@H](O)[C@@H](F)C1	885476369	757535143	/nfs/dbraw/zinc/53/51/43/757535143.db2.gz	BGDQBTQIZZSWPO-VHSXEESVSA-N	0	0	185.242	0.805	10	30		ACEERN
C#CCCC[N@H+]1CC[C@H](O)[C@H](F)C1	885476370	757536027	/nfs/dbraw/zinc/53/60/27/757536027.db2.gz	BGDQBTQIZZSWPO-ZJUUUORDSA-N	0	0	185.242	0.805	10	30		ACEERN
C#C[C@@H]1CCCCN1S(C)(=O)=O	885510572	757536182	/nfs/dbraw/zinc/53/61/82/757536182.db2.gz	BUQQYIMPURONTH-MRVPVSSYSA-N	0	0	187.264	0.434	10	30		ACEERN
C=CCSC[C@H](O)COC	306643384	572720730	/nfs/dbraw/zinc/72/07/30/572720730.db2.gz	WLPXWYHHBOVCCQ-SSDOTTSWSA-N	0	0	162.254	0.913	10	30		ACEERN
C[C@@H](C#N)COCCOCCO	238440488	572720740	/nfs/dbraw/zinc/72/07/40/572720740.db2.gz	VTLIHJFBLJKMGX-QMMMGPOBSA-N	0	0	173.212	0.172	10	30		ACEERN
N#Cc1csnc1N	108280110	573713251	/nfs/dbraw/zinc/71/32/51/573713251.db2.gz	PWGQIQQLSLWMPQ-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
COC1CC([C@H](O)C[C@H]2CO2)C1	714536198	572720829	/nfs/dbraw/zinc/72/08/29/572720829.db2.gz	DGOIYHLTQICQPK-ABIFROTESA-N	0	0	172.224	0.561	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H](OC)C1	234802299	572720853	/nfs/dbraw/zinc/72/08/53/572720853.db2.gz	HBEIYAOGXAHSGC-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N[C@H]1CCOC1	87786219	572720860	/nfs/dbraw/zinc/72/08/60/572720860.db2.gz	RXZGCEJIGLKJQJ-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCN1CCC[C@H]1C#N	70662358	572720880	/nfs/dbraw/zinc/72/08/80/572720880.db2.gz	JHVSLOGDGSOVHC-QMMMGPOBSA-N	0	0	134.182	0.608	10	30		ACEERN
Cn1nnc(Br)c1C#N	204892380	572720893	/nfs/dbraw/zinc/72/08/93/572720893.db2.gz	GGIPTBCNXFQBIB-UHFFFAOYSA-N	0	0	187.000	0.449	10	30		ACEERN
C#CCN1CCC[C@@H]1C#N	70662357	572720921	/nfs/dbraw/zinc/72/09/21/572720921.db2.gz	JHVSLOGDGSOVHC-MRVPVSSYSA-N	0	0	134.182	0.608	10	30		ACEERN
C#CCCN1[C@@H](C)CCS1(=O)=O	885512717	757541777	/nfs/dbraw/zinc/54/17/77/757541777.db2.gz	JHTGFRNBECSXTE-QMMMGPOBSA-N	0	0	187.264	0.434	10	30		ACEERN
C#CCC[NH2+][C@H]1CC[C@H]1C(=O)[O-]	236434978	572722319	/nfs/dbraw/zinc/72/23/19/572722319.db2.gz	XHKSKUICAOFXTL-SFYZADRCSA-N	0	0	167.208	0.463	10	30		ACEERN
C#CCONCCCC	306685309	572722322	/nfs/dbraw/zinc/72/23/22/572722322.db2.gz	CFQJNRNNTUARMX-UHFFFAOYSA-N	0	0	127.187	0.941	10	30		ACEERN
C#CCCC[N@H+]1CC[C@@H](O)[C@H](F)C1	885476365	757543098	/nfs/dbraw/zinc/54/30/98/757543098.db2.gz	BGDQBTQIZZSWPO-NXEZZACHSA-N	0	0	185.242	0.805	10	30		ACEERN
CC#C[C@@]1(O)CCCOC1	306655645	572722344	/nfs/dbraw/zinc/72/23/44/572722344.db2.gz	YPCUDISFQPYZOX-MRVPVSSYSA-N	0	0	140.182	0.551	10	30		ACEERN
C=C[C@@H](O)[C@H](CC)OC(C)=O	307880898	572722370	/nfs/dbraw/zinc/72/23/70/572722370.db2.gz	RMQDTGREGAORKJ-SFYZADRCSA-N	0	0	158.197	0.875	10	30		ACEERN
C#C[C@H]1CCCCN1S(C)(=O)=O	885510573	757544925	/nfs/dbraw/zinc/54/49/25/757544925.db2.gz	BUQQYIMPURONTH-QMMMGPOBSA-N	0	0	187.264	0.434	10	30		ACEERN
C=C(C)C1=N[C@](C)(CO)CO1	238073711	573741456	/nfs/dbraw/zinc/74/14/56/573741456.db2.gz	DAZOLGOYJYILJD-MRVPVSSYSA-N	0	0	155.197	0.742	10	30		ACEERN
C[NH+](C)[C@H]1CCN(C(=O)CS)C1	84004888	573741458	/nfs/dbraw/zinc/74/14/58/573741458.db2.gz	ZUNRECNEYSJFQW-ZETCQYMHSA-N	0	0	188.296	0.079	10	30		ACEERN
CC[C@H](C)[N@@H+]1CCC[C@@H]1/C(N)=N/O	70661518	572722429	/nfs/dbraw/zinc/72/24/29/572722429.db2.gz	BXEDKBPRJLZBFI-JGVFFNPUSA-N	0	0	185.271	0.996	10	30		ACEERN
C#CCCN1[C@H](C)CCS1(=O)=O	885512714	757546421	/nfs/dbraw/zinc/54/64/21/757546421.db2.gz	JHTGFRNBECSXTE-MRVPVSSYSA-N	0	0	187.264	0.434	10	30		ACEERN
COCC1=CC(=O)[C@H](O)C(C)(C)C1	196677331	572730054	/nfs/dbraw/zinc/73/00/54/572730054.db2.gz	OMAAPZLYRXCRAW-VIFPVBQESA-N	0	0	184.235	0.919	10	30		ACEERN
CCOC(C)=Nc1nonc1N	254348275	572730056	/nfs/dbraw/zinc/73/00/56/572730056.db2.gz	TYKCPJFDNOQAOC-UHFFFAOYSA-N	0	0	170.172	0.738	10	30		ACEERN
C[C@H](CO)NC(=O)CCCS	393650861	573776250	/nfs/dbraw/zinc/77/62/50/573776250.db2.gz	BRMTYRYRRIJMQV-ZCFIWIBFSA-N	0	0	177.269	0.193	10	30		ACEERN
N#CCC(=O)N[C@@H]1COC[C@@H]1C1CC1	885675725	757547442	/nfs/dbraw/zinc/54/74/42/757547442.db2.gz	LBIUDFXAWDHESF-RKDXNWHRSA-N	0	0	194.234	0.441	10	30		ACEERN
C=CCN1C(=O)N[C@](C)(CC)C1=O	306690394	572733205	/nfs/dbraw/zinc/73/32/05/572733205.db2.gz	MIRJLMQLERHFQJ-SECBINFHSA-N	0	0	182.223	0.893	10	30		ACEERN
C=CCCOC(=O)C1COC1	307893687	572733210	/nfs/dbraw/zinc/73/32/10/572733210.db2.gz	GXAHYNPFKNOQDO-UHFFFAOYSA-N	0	0	156.181	0.752	10	30		ACEERN
C#C[C@H](C)N[C@@H](C)c1ncn(C)n1	306645735	572733228	/nfs/dbraw/zinc/73/32/28/572733228.db2.gz	FVPLUBJQZYMBLA-YUMQZZPRSA-N	0	0	178.239	0.487	10	30		ACEERN
C#C[C@@H](C)Oc1nccnc1C#N	235239832	572733234	/nfs/dbraw/zinc/73/32/34/572733234.db2.gz	IUHGURFGTVOTGO-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
C#CC(=O)N[C@H]1CCOC12CCCC2	885617680	757549526	/nfs/dbraw/zinc/54/95/26/757549526.db2.gz	VPLTZHXMNQWGOJ-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
N#CCN1CCCCCNC(=O)CC1	885777134	757550355	/nfs/dbraw/zinc/55/03/55/757550355.db2.gz	QBUNMMPEVUTSFJ-UHFFFAOYSA-N	0	0	195.266	0.502	10	30		ACEERN
C#CC(=O)NC1([C@@H]2CCCCO2)CC1	885617699	757550385	/nfs/dbraw/zinc/55/03/85/757550385.db2.gz	ZRGJJNOPDNVSST-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
N#CCC(=O)N[C@H]1COC[C@@H]1C1CC1	885675722	757550623	/nfs/dbraw/zinc/55/06/23/757550623.db2.gz	LBIUDFXAWDHESF-BDAKNGLRSA-N	0	0	194.234	0.441	10	30		ACEERN
CCOC(=O)[C@]1(C)O[C@H]1[C@H](C)O	308109657	572734136	/nfs/dbraw/zinc/73/41/36/572734136.db2.gz	JLJKQBCOYKRMFV-VMHSAVOQSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CC(=O)N[C@@H]1CCOC12CCCC2	885617679	757550881	/nfs/dbraw/zinc/55/08/81/757550881.db2.gz	VPLTZHXMNQWGOJ-SECBINFHSA-N	0	0	193.246	0.838	10	30		ACEERN
COC(CN(C)C[C@H](C)C#N)OC	85351305	572734144	/nfs/dbraw/zinc/73/41/44/572734144.db2.gz	GOYFWQXVZMEGRN-MRVPVSSYSA-N	0	0	186.255	0.697	10	30		ACEERN
C=CC[C@H]1C(=O)OC[C@@H]1CO	306650005	572734171	/nfs/dbraw/zinc/73/41/71/572734171.db2.gz	FJODYEXIAIMJSZ-NKWVEPMBSA-N	0	0	156.181	0.344	10	30		ACEERN
O=C1C=C[C@]2(CCOC2=O)CC1	196674093	572734173	/nfs/dbraw/zinc/73/41/73/572734173.db2.gz	YOFWYMKNZSMZFH-SECBINFHSA-N	0	0	166.176	0.839	10	30		ACEERN
N/C(CSC[C@@H]1CCCO1)=N\O	236189025	572735823	/nfs/dbraw/zinc/73/58/23/572735823.db2.gz	AVFNPZJJUVJGJO-LURJTMIESA-N	0	0	190.268	0.645	10	30		ACEERN
C#CCCC[C@H](NN)c1ccnn1C	160984312	572735854	/nfs/dbraw/zinc/73/58/54/572735854.db2.gz	NHDIXUMQGYFONX-VIFPVBQESA-N	0	0	192.266	0.728	10	30		ACEERN
C#CCC[C@@H](CO)C1(C)OCCO1	238178466	573883238	/nfs/dbraw/zinc/88/32/38/573883238.db2.gz	XLGCREWXQCMSFT-VIFPVBQESA-N	0	0	184.235	0.771	10	30		ACEERN
N#CCC(=O)N[C@@H]1COC[C@H]1C1CC1	885675723	757554661	/nfs/dbraw/zinc/55/46/61/757554661.db2.gz	LBIUDFXAWDHESF-DTWKUNHWSA-N	0	0	194.234	0.441	10	30		ACEERN
C#CC(=O)NC1([C@H]2CCCCO2)CC1	885617698	757554867	/nfs/dbraw/zinc/55/48/67/757554867.db2.gz	ZRGJJNOPDNVSST-SECBINFHSA-N	0	0	193.246	0.838	10	30		ACEERN
ON=C1CCCC1=NO	254430722	572735873	/nfs/dbraw/zinc/73/58/73/572735873.db2.gz	ZTBIQJONGXVDJZ-UHFFFAOYSA-N	0	0	128.131	0.831	10	30		ACEERN
C=CCC(=O)NCCC(C)(C)O	308108491	572735941	/nfs/dbraw/zinc/73/59/41/572735941.db2.gz	IXCXBTPIDYVXSE-UHFFFAOYSA-N	0	0	171.240	0.840	10	30		ACEERN
N#CCC(=O)N[C@H]1COC[C@H]1C1CC1	885675724	757556754	/nfs/dbraw/zinc/55/67/54/757556754.db2.gz	LBIUDFXAWDHESF-IUCAKERBSA-N	0	0	194.234	0.441	10	30		ACEERN
CCN[C@H](C#N)[C@H](C)N1CC[C@H](F)C1	689895158	573900162	/nfs/dbraw/zinc/90/01/62/573900162.db2.gz	LUKDXUYJGSZSKD-LPEHRKFASA-N	0	0	199.273	0.920	10	30		ACEERN
N#C[C@@H]1[C@H]2[C@H]3CC[C@H]([C@H](O)[C@@H]3O)[C@H]21	307636375	572748318	/nfs/dbraw/zinc/74/83/18/572748318.db2.gz	UKZSPPTYYAWZQI-SXSDVFDWSA-N	0	0	179.219	0.134	10	30		ACEERN
CCCCCN=NCC(N)=O	307922771	572759374	/nfs/dbraw/zinc/75/93/74/572759374.db2.gz	NDIMOVKEMBOZHH-UHFFFAOYSA-N	0	0	157.217	0.237	10	30		ACEERN
C#CCN(C)[S@@](=O)C(C)C	306769858	572759383	/nfs/dbraw/zinc/75/93/83/572759383.db2.gz	BGVPCFDVTJTWMB-JTQLQIEISA-N	0	0	159.254	0.624	10	30		ACEERN
C#C[C@H](C)OC(=O)C1=COCCO1	307742384	572767823	/nfs/dbraw/zinc/76/78/23/572767823.db2.gz	KLDIUHOEJCAKSQ-ZETCQYMHSA-N	0	0	182.175	0.440	10	30		ACEERN
C=CCSC[C@@H](O)C(=O)OCC	308121762	572767888	/nfs/dbraw/zinc/76/78/88/572767888.db2.gz	QTZRZUVKSWQJID-SSDOTTSWSA-N	0	0	190.264	0.830	10	30		ACEERN
O=CCSc1ncco1	81146595	573936405	/nfs/dbraw/zinc/93/64/05/573936405.db2.gz	IZUCTDNANQHYOC-UHFFFAOYSA-N	0	0	143.167	0.966	10	30		ACEERN
CCOC(=O)[C@](C)(C#N)[C@@H](C)O	307935229	572793784	/nfs/dbraw/zinc/79/37/84/572793784.db2.gz	KLDLMMREBRMTDT-HTRCEHHLSA-N	0	0	171.196	0.460	10	30		ACEERN
N#C[C@H](OCCO)c1cscn1	236506870	572793812	/nfs/dbraw/zinc/79/38/12/572793812.db2.gz	PDAZXVMQTWRFPZ-ZETCQYMHSA-N	0	0	184.220	0.717	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCC[C@H]1CO	236504858	572793828	/nfs/dbraw/zinc/79/38/28/572793828.db2.gz	MJIUKARURGNJQQ-UWVGGRQHSA-N	0	0	195.262	0.535	10	30		ACEERN
CC[C@@H](C#N)N1CC(CO)C1	84989267	573936424	/nfs/dbraw/zinc/93/64/24/573936424.db2.gz	YXFZQZOYMJQVSD-QMMMGPOBSA-N	0	0	154.213	0.213	10	30		ACEERN
CC#C[C@H](O)[C@H](O)Cc1ccco1	307734182	572793859	/nfs/dbraw/zinc/79/38/59/572793859.db2.gz	OTJUYPZXSAKFTK-VHSXEESVSA-N	0	0	180.203	0.567	10	30		ACEERN
C/C(=N\O)c1ccnc(N)n1	117847621	572793866	/nfs/dbraw/zinc/79/38/66/572793866.db2.gz	ZEYQESODBAFIGW-ONNFQVAWSA-N	0	0	152.157	0.257	10	30		ACEERN
C=CC[NH+]1CCC(OC)(C(=O)[O-])CC1	308465878	573936445	/nfs/dbraw/zinc/93/64/45/573936445.db2.gz	HVEJJFZEDBYBRB-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
CC[C@@H](O)C(=O)N(C)CCC#N	307940593	572793897	/nfs/dbraw/zinc/79/38/97/572793897.db2.gz	BPYBVURWZLSMJM-SSDOTTSWSA-N	0	0	170.212	0.129	10	30		ACEERN
OCCC#C[C@]1(O)C[C@H]2CC[C@@H]1C2	306808404	572793929	/nfs/dbraw/zinc/79/39/29/572793929.db2.gz	OZBURKYACQHSNL-AXFHLTTASA-N	0	0	180.247	0.923	10	30		ACEERN
C#C[C@H](CC)NC=CC(=O)OC	307934522	572794019	/nfs/dbraw/zinc/79/40/19/572794019.db2.gz	IYPPCGQTDJXJKX-NFXKFNAJSA-N	0	0	167.208	0.675	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](CCO)C1	236510608	572794042	/nfs/dbraw/zinc/79/40/42/572794042.db2.gz	DNTGKYHQHGOQQH-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
CCN[C@H](C#N)CN1CCCC1	45306623	573969180	/nfs/dbraw/zinc/96/91/80/573969180.db2.gz	GLPHRQQHOHOIIW-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
CC#CC[C@H](O)[C@]1(OC)CCOC1	306878163	572798093	/nfs/dbraw/zinc/79/80/93/572798093.db2.gz	CYYNPPAZZOIHSK-UWVGGRQHSA-N	0	0	184.235	0.566	10	30		ACEERN
CC#CC(=O)N[C@H](C)[C@H](O)CC	306819011	572798131	/nfs/dbraw/zinc/79/81/31/572798131.db2.gz	FNQSDOMAXLZUEM-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
CC[C@H](C)C(=O)[C@@H](C#N)C(N)=O	307944134	572811257	/nfs/dbraw/zinc/81/12/57/572811257.db2.gz	GLGBABWFSGSYSS-NTSWFWBYSA-N	0	0	168.196	0.227	10	30		ACEERN
CC#CC(=O)N(C)CCOCC	308139011	572811259	/nfs/dbraw/zinc/81/12/59/572811259.db2.gz	FYBUDXSHAIHVEO-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
CC[C@H](C)C(C)N=NCC(N)=O	307945433	572811271	/nfs/dbraw/zinc/81/12/71/572811271.db2.gz	IIFROMFFXKGYCR-LURJTMIESA-N	0	0	171.244	0.483	10	30		ACEERN
CC[C@H](C)N(C)C(=O)C=NOC	307945101	572811303	/nfs/dbraw/zinc/81/13/03/572811303.db2.gz	HYVOPIKGISNEOF-ZETCQYMHSA-N	0	0	172.228	0.876	10	30		ACEERN
Cn1cncc1[C@@H]1CO1	85182543	574002370	/nfs/dbraw/zinc/00/23/70/574002370.db2.gz	ZTWASESCKBICFU-LURJTMIESA-N	0	0	124.143	0.491	10	30		ACEERN
C#CCNCc1cn(C(C)C)nn1	308134231	572814453	/nfs/dbraw/zinc/81/44/53/572814453.db2.gz	HEISGUNOQJWLSB-UHFFFAOYSA-N	0	0	178.239	0.582	10	30		ACEERN
C[C@H](C#N)OC(=O)CO[C@H]1CCOC1	1116193593	757582852	/nfs/dbraw/zinc/58/28/52/757582852.db2.gz	ABLWYEXLOHYSQE-SFYZADRCSA-N	0	0	199.206	0.247	10	30		ACEERN
C#CCCNC(=O)c1cc[n+]([O-])cc1	1116072908	757583371	/nfs/dbraw/zinc/58/33/71/757583371.db2.gz	CPRRCMMRGVHHRJ-UHFFFAOYSA-N	0	0	190.202	0.073	10	30		ACEERN
C[C@@H](C(=O)N(C)CC#N)n1ccnc1	1115943540	757583886	/nfs/dbraw/zinc/58/38/86/757583886.db2.gz	ACOBMUKBUWZMNB-QMMMGPOBSA-N	0	0	192.222	0.426	10	30		ACEERN
C[C@H](C(=O)N(C)CC#N)n1ccnc1	1115943516	757585569	/nfs/dbraw/zinc/58/55/69/757585569.db2.gz	ACOBMUKBUWZMNB-MRVPVSSYSA-N	0	0	192.222	0.426	10	30		ACEERN
C[C@H](C#N)OC(=O)CO[C@@H]1CCOC1	1116193589	757586522	/nfs/dbraw/zinc/58/65/22/757586522.db2.gz	ABLWYEXLOHYSQE-HTQZYQBOSA-N	0	0	199.206	0.247	10	30		ACEERN
C[C@@H](C#N)OC(=O)CO[C@@H]1CCOC1	1116193592	757587710	/nfs/dbraw/zinc/58/77/10/757587710.db2.gz	ABLWYEXLOHYSQE-JGVFFNPUSA-N	0	0	199.206	0.247	10	30		ACEERN
C[C@@H](C#N)OC(=O)CO[C@H]1CCOC1	1116193595	757589331	/nfs/dbraw/zinc/58/93/31/757589331.db2.gz	ABLWYEXLOHYSQE-YUMQZZPRSA-N	0	0	199.206	0.247	10	30		ACEERN
CNC(=O)C1CCN([C@@H](C)C#N)CC1	49956615	572831027	/nfs/dbraw/zinc/83/10/27/572831027.db2.gz	QQELEPCKQGKLRG-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C=C[C@H](C)OC(=O)CS(C)(=O)=O	307952721	572831044	/nfs/dbraw/zinc/83/10/44/572831044.db2.gz	PJIWOEGXFWRIKQ-LURJTMIESA-N	0	0	192.236	0.149	10	30		ACEERN
C=C[C@H](O)c1cc(OC)ncn1	306900648	572831054	/nfs/dbraw/zinc/83/10/54/572831054.db2.gz	MEPBMRCXCCLCSV-ZETCQYMHSA-N	0	0	166.180	0.705	10	30		ACEERN
C#CCONC(=O)c1ccccc1N	306934279	572831059	/nfs/dbraw/zinc/83/10/59/572831059.db2.gz	GFWXWAILALTBAY-UHFFFAOYSA-N	0	0	190.202	0.563	10	30		ACEERN
O=C(CCS)NCc1ccncn1	236569839	572839649	/nfs/dbraw/zinc/83/96/49/572839649.db2.gz	KJHPMQSVQLAMFY-UHFFFAOYSA-N	0	0	197.263	0.413	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C=C\C(C)C	308148802	572839666	/nfs/dbraw/zinc/83/96/66/572839666.db2.gz	NENHNFDGNOMDMU-SSJHQANKSA-N	0	0	183.251	0.862	10	30		ACEERN
CC[C@@](C)(N[C@@H](C)C#N)C(N)=O	307958077	572839680	/nfs/dbraw/zinc/83/96/80/572839680.db2.gz	HUVNLGLRPVWFCJ-POYBYMJQSA-N	0	0	169.228	0.142	10	30		ACEERN
CC#CCCCOC(=O)[C@@H](C)O	307967559	572872402	/nfs/dbraw/zinc/87/24/02/572872402.db2.gz	SUTYWEHWUOSBCY-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCN(CC(=O)[O-])c1cc[nH+]cc1	86140391	572872414	/nfs/dbraw/zinc/87/24/14/572872414.db2.gz	GIIGEIMNVJTZQE-UHFFFAOYSA-N	0	0	190.202	0.606	10	30		ACEERN
C=C(C)[C@H]1CC(=O)O[C@@H](O)C1	307006249	572872443	/nfs/dbraw/zinc/87/24/43/572872443.db2.gz	FIVHKJLLEPVMNI-RNFRBKRXSA-N	0	0	156.181	0.834	10	30		ACEERN
CN1CCCC=C1C#N	75520468	572876010	/nfs/dbraw/zinc/87/60/10/572876010.db2.gz	NKWHJBOTECYSNZ-UHFFFAOYSA-N	0	0	122.171	0.591	10	30		ACEERN
Cc1nc(CN(C)C(=O)CC#N)no1	1116669955	757600189	/nfs/dbraw/zinc/60/01/89/757600189.db2.gz	PXYSHIKRXOHLMU-UHFFFAOYSA-N	0	0	194.194	0.250	10	30		ACEERN
N#CC(c1cnccn1)c1cnccn1	75599720	572879641	/nfs/dbraw/zinc/87/96/41/572879641.db2.gz	XMHGWNWNWHRHHB-UHFFFAOYSA-N	0	0	197.201	0.922	10	30		ACEERN
N#CCC(=O)N1CCCn2nccc21	1116665305	757601321	/nfs/dbraw/zinc/60/13/21/757601321.db2.gz	HIHOLLGXMRXLFS-UHFFFAOYSA-N	0	0	190.206	0.533	10	30		ACEERN
C=CCO[C@H]1CCN(CC(=O)OC)C1	1116556944	757601853	/nfs/dbraw/zinc/60/18/53/757601853.db2.gz	VGIZXJXQNRAINV-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)COC)C1	1116539508	757601945	/nfs/dbraw/zinc/60/19/45/757601945.db2.gz	XLFXLRZUHDCLKC-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCO[C@@H]1CCN(CC(=O)OC)C1	1116556943	757602258	/nfs/dbraw/zinc/60/22/58/757602258.db2.gz	VGIZXJXQNRAINV-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
CCCCn1cc(C(N)=NO)cn1	308159987	572879821	/nfs/dbraw/zinc/87/98/21/572879821.db2.gz	WEPKVMMLLQNMQH-UHFFFAOYSA-N	0	0	182.227	0.778	10	30		ACEERN
COC(=O)[C@@]1(CCC#N)CCC[C@@H]1O	75599797	572879832	/nfs/dbraw/zinc/87/98/32/572879832.db2.gz	CMIGIQHBXZWOBR-WCBMZHEXSA-N	0	0	197.234	0.994	10	30		ACEERN
CC[C@]1(O)C(C)(C)OC(=O)[C@]1(C)C#N	75599774	572879851	/nfs/dbraw/zinc/87/98/51/572879851.db2.gz	ALFBBGGVBYMZIF-UWVGGRQHSA-N	0	0	197.234	0.993	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@H]1c1ccncc1	77274361	572879881	/nfs/dbraw/zinc/87/98/81/572879881.db2.gz	COQUMQCVHYHETN-YUMQZZPRSA-N	0	0	189.174	0.755	10	30		ACEERN
COC(=O)[C@H]1C(=O)OC(C)(C)[C@H]1C#N	75599652	572879898	/nfs/dbraw/zinc/87/98/98/572879898.db2.gz	CDNVEHOYUDUULL-WDSKDSINSA-N	0	0	197.190	0.251	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@H]1c1cccnc1	77274355	572879903	/nfs/dbraw/zinc/87/99/03/572879903.db2.gz	SWWILPUJKVNXLP-SFYZADRCSA-N	0	0	189.174	0.755	10	30		ACEERN
CN(CC=O)C[C@@H]1CCC[N@@H+]1C	86189181	572879935	/nfs/dbraw/zinc/87/99/35/572879935.db2.gz	AVERWPMVKCEKSO-VIFPVBQESA-N	0	0	170.256	0.211	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)COC)C1	1116539507	757607907	/nfs/dbraw/zinc/60/79/07/757607907.db2.gz	XLFXLRZUHDCLKC-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C[C@H](CC#N)NCC1=COCCO1	308164752	572895478	/nfs/dbraw/zinc/89/54/78/572895478.db2.gz	WZQJJQKBBPMTRM-MRVPVSSYSA-N	0	0	182.223	0.766	10	30		ACEERN
C=CCn1nc2n(c1=O)CCCCC2	1116390069	757608503	/nfs/dbraw/zinc/60/85/03/757608503.db2.gz	HFXTUFVGUOLKHI-UHFFFAOYSA-N	0	0	193.250	0.957	10	30		ACEERN
C#CCOC(=O)N1CC[C@@H](C)[C@H](O)C1	307034155	572895493	/nfs/dbraw/zinc/89/54/93/572895493.db2.gz	MOHSJVIPAPOZEO-RKDXNWHRSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCCN(C)S(=O)(=O)C(F)F	307973826	572895513	/nfs/dbraw/zinc/89/55/13/572895513.db2.gz	JGMMJFVCAQUXNS-UHFFFAOYSA-N	0	0	197.206	0.494	10	30		ACEERN
CC(C)OCC(=O)N(C)CC=NO	714587174	572902370	/nfs/dbraw/zinc/90/23/70/572902370.db2.gz	QHMBSGWQMPZTEL-UHFFFAOYSA-N	0	0	188.227	0.330	10	30		ACEERN
CCCC(C#N)C(=O)[C@@H]1COCCO1	86314400	572914011	/nfs/dbraw/zinc/91/40/11/572914011.db2.gz	IMIIQQBKSOWNRU-BDAKNGLRSA-N	0	0	197.234	0.911	10	30		ACEERN
C[C@H](C#N)OCCO[C@@H]1CCOC1	308186074	572914012	/nfs/dbraw/zinc/91/40/12/572914012.db2.gz	JTIZKJMQTGHMQI-RKDXNWHRSA-N	0	0	185.223	0.721	10	30		ACEERN
CCCC(C#N)C(=O)[C@@H]1COCCO1	86314399	572914103	/nfs/dbraw/zinc/91/41/03/572914103.db2.gz	IMIIQQBKSOWNRU-IUCAKERBSA-N	0	0	197.234	0.911	10	30		ACEERN
CCOC(=O)C[C@H]1CCCN1CC#N	1116691830	757616981	/nfs/dbraw/zinc/61/69/81/757616981.db2.gz	GKWWGQRMNNPUBT-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C#C[C@@H](C)N(C)CN1C(=O)CC1(C)C	1116795230	757617080	/nfs/dbraw/zinc/61/70/80/757617080.db2.gz	DGWFNHAJMZSCJT-SECBINFHSA-N	0	0	194.278	0.908	10	30		ACEERN
C/C(=C\C[C@H](O)C(C)(C)O)[C@@H]1CO1	238027383	572914163	/nfs/dbraw/zinc/91/41/63/572914163.db2.gz	KMKGQUZWSOIKEC-DTHNXCEOSA-N	0	0	186.251	0.853	10	30		ACEERN
Cc1ccnc(C(=O)O[C@@H](C)C#N)n1	1116891627	757618728	/nfs/dbraw/zinc/61/87/28/757618728.db2.gz	QDJJPNXBDAMNFC-ZETCQYMHSA-N	0	0	191.190	0.854	10	30		ACEERN
C#C[C@H](C)N(C)CN1C(=O)CC1(C)C	1116795231	757620978	/nfs/dbraw/zinc/62/09/78/757620978.db2.gz	DGWFNHAJMZSCJT-VIFPVBQESA-N	0	0	194.278	0.908	10	30		ACEERN
C=C[C@@H](CO)[NH2+]Cc1ccccn1	308194583	572923703	/nfs/dbraw/zinc/92/37/03/572923703.db2.gz	QZVHXJNUHGYUAL-VIFPVBQESA-N	0	0	178.235	0.718	10	30		ACEERN
CCOC(=O)C[C@@H]1CCCN1CC#N	1116691832	757623653	/nfs/dbraw/zinc/62/36/53/757623653.db2.gz	GKWWGQRMNNPUBT-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](O)Nc1ccc(N)c(C#N)n1	141247994	572926994	/nfs/dbraw/zinc/92/69/94/572926994.db2.gz	UHHAFLQDPYJQTH-YFKPBYRVSA-N	0	0	178.195	0.286	10	30		ACEERN
N#CCc1nc2cc(N)ccc2n1N	75973531	572927000	/nfs/dbraw/zinc/92/70/00/572927000.db2.gz	UIMJIPYBPGNHSY-UHFFFAOYSA-N	0	0	187.206	0.398	10	30		ACEERN
C=CCCOCC(=O)N1CC(CO)C1	1116679223	757624295	/nfs/dbraw/zinc/62/42/95/757624295.db2.gz	MKIMAFZEADZUHJ-UHFFFAOYSA-N	0	0	199.250	0.030	10	30		ACEERN
N#CCCn1c(N)nc2cccnc21	75947294	572927017	/nfs/dbraw/zinc/92/70/17/572927017.db2.gz	KNYPPNXJJZGPJO-UHFFFAOYSA-N	0	0	187.206	0.927	10	30		ACEERN
Cc1ccnc(C(=O)O[C@H](C)C#N)n1	1116891626	757625487	/nfs/dbraw/zinc/62/54/87/757625487.db2.gz	QDJJPNXBDAMNFC-SSDOTTSWSA-N	0	0	191.190	0.854	10	30		ACEERN
C#CCN(CC)C(=O)[C@]1(F)CCOC1	1117389103	757626826	/nfs/dbraw/zinc/62/68/26/757626826.db2.gz	BMNIYKPATDSZAM-JTQLQIEISA-N	0	0	199.225	0.597	10	30		ACEERN
Nc1nc2cccnc2n1C[C@H]1CO1	75947309	572927715	/nfs/dbraw/zinc/92/77/15/572927715.db2.gz	WZMCBEVQONVJCR-LURJTMIESA-N	0	0	190.206	0.412	10	30		ACEERN
N#CCCCC(=O)NCc1cn[nH]n1	1117692573	757628682	/nfs/dbraw/zinc/62/86/82/757628682.db2.gz	ZZGQTLOARDVKLQ-UHFFFAOYSA-N	0	0	193.210	0.115	10	30		ACEERN
CO[C@@H](C)C(C)=NNC[C@@H](C)CO	308202921	572930938	/nfs/dbraw/zinc/93/09/38/572930938.db2.gz	ALRXDYJLRDALTD-APPZFPTMSA-N	0	0	188.271	0.615	10	30		ACEERN
C#CCN(CC)C(=O)[C@@]1(F)CCOC1	1117389104	757629080	/nfs/dbraw/zinc/62/90/80/757629080.db2.gz	BMNIYKPATDSZAM-SNVBAGLBSA-N	0	0	199.225	0.597	10	30		ACEERN
C=COCCNC(=O)CC#N	238103038	572933825	/nfs/dbraw/zinc/93/38/25/572933825.db2.gz	WJQUWDSAJYADMS-UHFFFAOYSA-N	0	0	154.169	0.176	10	30		ACEERN
CC[C@@H](C#N)N(C)CCNC(C)=O	308204280	572933842	/nfs/dbraw/zinc/93/38/42/572933842.db2.gz	XKCNLXDMMHPPRY-VIFPVBQESA-N	0	0	183.255	0.356	10	30		ACEERN
CO[C@@H](C)CN(C)C[C@@](C)(N)C#N	308206676	572936549	/nfs/dbraw/zinc/93/65/49/572936549.db2.gz	IMOVNUNUIOSOSN-IUCAKERBSA-N	0	0	185.271	0.194	10	30		ACEERN
CC(=O)C[C@H](C=O)OC(C)=O	238115202	572937106	/nfs/dbraw/zinc/93/71/06/572937106.db2.gz	WCCIYKSCDAZIBB-SSDOTTSWSA-N	0	0	158.153	0.096	10	30		ACEERN
C=CCN(C)C(=O)Cc1nnc(C)o1	1117669053	757637716	/nfs/dbraw/zinc/63/77/16/757637716.db2.gz	CQXRCFDMMVKENP-UHFFFAOYSA-N	0	0	195.222	0.565	10	30		ACEERN
C=C(C)[C@@H](O)CCC(=C)[C@H](O)CO	238115668	572938538	/nfs/dbraw/zinc/93/85/38/572938538.db2.gz	FZVWTMXDVDPURY-VHSXEESVSA-N	0	0	186.251	0.613	10	30		ACEERN
CC(C)(NC(=O)CCCC#N)C(N)=O	1117706128	757639065	/nfs/dbraw/zinc/63/90/65/757639065.db2.gz	WHVAOSCFGIIUNI-UHFFFAOYSA-N	0	0	197.238	0.060	10	30		ACEERN
C#CCN(CC#C)C(=O)OCC	308196019	572938563	/nfs/dbraw/zinc/93/85/63/572938563.db2.gz	SHTFVXQAXZRHJZ-UHFFFAOYSA-N	0	0	165.192	0.711	10	30		ACEERN
C=CC[C@@H]1[C@H]([C@H](C)O)C(=O)N1OC	308211373	572943693	/nfs/dbraw/zinc/94/36/93/572943693.db2.gz	WSYPILLFXHOINT-RNJXMRFFSA-N	0	0	185.223	0.332	10	30		ACEERN
C#CCN(CC=C)C(=O)CCCO	308207993	572946946	/nfs/dbraw/zinc/94/69/46/572946946.db2.gz	UVHMDPZFPDWSJT-UHFFFAOYSA-N	0	0	181.235	0.407	10	30		ACEERN
CC[C@@H](NCc1ccon1)/C(N)=N/O	88053723	572948602	/nfs/dbraw/zinc/94/86/02/572948602.db2.gz	ZJWKKIABUAXEJF-SSDOTTSWSA-N	0	0	198.226	0.289	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cncn1C	235433329	572949943	/nfs/dbraw/zinc/94/99/43/572949943.db2.gz	JMJDEVUNXCBGNQ-MRVPVSSYSA-N	0	0	191.234	0.562	10	30		ACEERN
N#CCOC(=O)c1cn2c(n1)CCC2	1118134126	757655278	/nfs/dbraw/zinc/65/52/78/757655278.db2.gz	IHIDTHLYIHFJPM-UHFFFAOYSA-N	0	0	191.190	0.510	10	30		ACEERN
COCc1nnc(C=NOC)o1	1118082530	757659497	/nfs/dbraw/zinc/65/94/97/757659497.db2.gz	ICODDVXWCNVMMX-UHFFFAOYSA-N	0	0	171.156	0.196	10	30		ACEERN
CC(C)OC[C@@](C)(O)CC=O	86521163	572951456	/nfs/dbraw/zinc/95/14/56/572951456.db2.gz	YDKZPZMEQQCELU-QMMMGPOBSA-N	0	0	160.213	0.751	10	30		ACEERN
CO[C@@]1(CC=O)CCCOC1	258470636	572996175	/nfs/dbraw/zinc/99/61/75/572996175.db2.gz	IHMKLYJZXAIILE-MRVPVSSYSA-N	0	0	158.197	0.771	10	30		ACEERN
C[C@@H](CC#N)SC[C@H](O)CO	86659554	572969751	/nfs/dbraw/zinc/96/97/51/572969751.db2.gz	PTUQRIQEDHUZOD-NKWVEPMBSA-N	0	0	175.253	0.375	10	30		ACEERN
N#CCCCCC(=O)Nc1nn[nH]n1	1118311709	757667067	/nfs/dbraw/zinc/66/70/67/757667067.db2.gz	IHODQLZEJDNVCT-UHFFFAOYSA-N	0	0	194.198	0.222	10	30		ACEERN
O=C(NCC#CCO)C1(CF)CCC1	1118219360	757665022	/nfs/dbraw/zinc/66/50/22/757665022.db2.gz	SVSFDCNXGTVYFN-UHFFFAOYSA-N	0	0	199.225	0.238	10	30		ACEERN
N#CCCCCC(=O)NCCO	1118307645	757665643	/nfs/dbraw/zinc/66/56/43/757665643.db2.gz	AVMJFMHLRXORJK-UHFFFAOYSA-N	0	0	170.212	0.179	10	30		ACEERN
C[C@@H](CO)[C@@H]1CO1	59698751	572979300	/nfs/dbraw/zinc/97/93/00/572979300.db2.gz	RKNPMARCQMCRHH-WHFBIAKZSA-N	0	0	102.133	0.014	10	30		ACEERN
CC(=O)C(=CN)NC(=O)C(C)C	238191693	572979306	/nfs/dbraw/zinc/97/93/06/572979306.db2.gz	QTCDOTDDHLULLM-DAXSKMNVSA-N	0	0	170.212	0.148	10	30		ACEERN
O=S1(=O)CCC[C@]2(CC1)CO2	196003580	572979314	/nfs/dbraw/zinc/97/93/14/572979314.db2.gz	FTOFKEWRXVSVGE-ZETCQYMHSA-N	0	0	176.237	0.354	10	30		ACEERN
C[C@@H]1O[C@@]1(C)C=O	196580534	572979317	/nfs/dbraw/zinc/97/93/17/572979317.db2.gz	QNGSMNKKKBGYJJ-WHFBIAKZSA-N	0	0	100.117	0.363	10	30		ACEERN
CCC(=O)C=C(N(C)C)N(C)C	238193477	572979337	/nfs/dbraw/zinc/97/93/37/572979337.db2.gz	INDUPXGESFTUMT-UHFFFAOYSA-N	0	0	170.256	0.930	10	30		ACEERN
C[C@@H]1C(=O)CCC(C#N)=C1[O-]	196584306	572979622	/nfs/dbraw/zinc/97/96/22/572979622.db2.gz	NUGWFPBOBBZVCW-PHDIDXHHSA-N	0	0	151.165	0.694	10	30		ACEERN
C[C@@H]1C(=O)CCC(C#N)=C1[O-]	196584330	572979628	/nfs/dbraw/zinc/97/96/28/572979628.db2.gz	NUGWFPBOBBZVCW-RITPCOANSA-N	0	0	151.165	0.694	10	30		ACEERN
OCCC#CC1CC1	196584162	572979645	/nfs/dbraw/zinc/97/96/45/572979645.db2.gz	MHVGHTDVCWUTIG-UHFFFAOYSA-N	0	0	110.156	0.782	10	30		ACEERN
C[C@H]1C(=O)CCC(C#N)=C1[O-]	196584316	572979648	/nfs/dbraw/zinc/97/96/48/572979648.db2.gz	NUGWFPBOBBZVCW-NTSWFWBYSA-N	0	0	151.165	0.694	10	30		ACEERN
C[C@H]1C(=O)CCC(C#N)=C1[O-]	196584340	572979671	/nfs/dbraw/zinc/97/96/71/572979671.db2.gz	NUGWFPBOBBZVCW-WDSKDSINSA-N	0	0	151.165	0.694	10	30		ACEERN
C#CCOCCc1nnc(COC)o1	1118360167	757671703	/nfs/dbraw/zinc/67/17/03/757671703.db2.gz	APQGESPNQFOKGD-UHFFFAOYSA-N	0	0	196.206	0.408	10	30		ACEERN
CC(C)(C)[C@@H]1CC(=O)N(CC=O)N1	257922247	572996112	/nfs/dbraw/zinc/99/61/12/572996112.db2.gz	RPHOTZBVGYBYRQ-ZETCQYMHSA-N	0	0	184.239	0.337	10	30		ACEERN
C[C@@H](O)CNC(=O)CCCCC#N	1118377772	757675466	/nfs/dbraw/zinc/67/54/66/757675466.db2.gz	HARJQDHZDRBHNE-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H](CO)NC(=O)CCCCC#N	1118373894	757676611	/nfs/dbraw/zinc/67/66/11/757676611.db2.gz	MBZVSHOPWPJKPJ-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCC(=O)N(C)C	1118404788	757676835	/nfs/dbraw/zinc/67/68/35/757676835.db2.gz	BAEPPYPRFZMEQS-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
C[C@H](O)CNC(=O)CCCCC#N	1118377773	757676947	/nfs/dbraw/zinc/67/69/47/757676947.db2.gz	HARJQDHZDRBHNE-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@H](CC#N)C(=O)OCC(=O)N(C)C	1118404785	757678211	/nfs/dbraw/zinc/67/82/11/757678211.db2.gz	BAEPPYPRFZMEQS-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
COCc1nnc(C#CC2CC2)o1	1118375253	757679319	/nfs/dbraw/zinc/67/93/19/757679319.db2.gz	HJEQXIXSVIYNIK-UHFFFAOYSA-N	0	0	178.191	0.978	10	30		ACEERN
C[C@H](CC#N)C(=O)OCC#N	1118404768	757679782	/nfs/dbraw/zinc/67/97/82/757679782.db2.gz	ATMIWUFOGHUVQB-ZCFIWIBFSA-N	0	0	152.153	0.603	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCC#N	1118404762	757679798	/nfs/dbraw/zinc/67/97/98/757679798.db2.gz	ATMIWUFOGHUVQB-LURJTMIESA-N	0	0	152.153	0.603	10	30		ACEERN
CCNC(=O)ONC1=NCCC1	238244392	573001348	/nfs/dbraw/zinc/00/13/48/573001348.db2.gz	OZKHFSUXSFOMBL-UHFFFAOYSA-N	0	0	171.200	0.429	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC[C@H](OC)C1	1118479497	757681742	/nfs/dbraw/zinc/68/17/42/757681742.db2.gz	MOUUEEATLDLOQK-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCOCCN(C)Cc1cnon1	1118557320	757682492	/nfs/dbraw/zinc/68/24/92/757682492.db2.gz	FXWXGMZDUXZCLT-UHFFFAOYSA-N	0	0	195.222	0.151	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@@H](OC)C1	1118479504	757683563	/nfs/dbraw/zinc/68/35/63/757683563.db2.gz	MOUUEEATLDLOQK-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
COCCOC(=O)NC(C)(C)C#N	308231880	573002752	/nfs/dbraw/zinc/00/27/52/573002752.db2.gz	PDXZWQILPSVUIW-UHFFFAOYSA-N	0	0	186.211	0.661	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@H](OC)C1	1118479505	757687664	/nfs/dbraw/zinc/68/76/64/757687664.db2.gz	MOUUEEATLDLOQK-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
NN[C@@H]1CCCC/C1=N/O	104551907	573006070	/nfs/dbraw/zinc/00/60/70/573006070.db2.gz	URUPNPULIUMWSO-ZOWGJHEZSA-N	0	0	143.190	0.223	10	30		ACEERN
Cc1nccnc1C(=O)OCC#N	1118539923	757690649	/nfs/dbraw/zinc/69/06/49/757690649.db2.gz	AVERCKZKIBMQNL-UHFFFAOYSA-N	0	0	177.163	0.465	10	30		ACEERN
C=CCNC(=O)CCc1cn(C)nn1	1118544639	757690813	/nfs/dbraw/zinc/69/08/13/757690813.db2.gz	CPKZMRPKAAHNNH-UHFFFAOYSA-N	0	0	194.238	0.050	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC[C@@H](OC)C1	1118479506	757692440	/nfs/dbraw/zinc/69/24/40/757692440.db2.gz	MOUUEEATLDLOQK-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C=C([C@H](C)OCOC)[C@H]1O[C@@H]1CO	308222095	573011306	/nfs/dbraw/zinc/01/13/06/573011306.db2.gz	OTKIPTNMOYAVLJ-DJLDLDEBSA-N	0	0	188.223	0.311	10	30		ACEERN
C#CCCC(=O)N[C@@H](C#N)COC	308222443	573011329	/nfs/dbraw/zinc/01/13/29/573011329.db2.gz	DFONWGMLYNJFDX-QMMMGPOBSA-N	0	0	180.207	0.055	10	30		ACEERN
C#CCCC(=O)NC1(COC)CC1	308222407	573011360	/nfs/dbraw/zinc/01/13/60/573011360.db2.gz	DCVYTQLQQCKOKA-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H]1CO	85397078	573011380	/nfs/dbraw/zinc/01/13/80/573011380.db2.gz	ILLZOJRJYLXDFH-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CCCN(C)C(=O)C#CCOC	1118571314	757696208	/nfs/dbraw/zinc/69/62/08/757696208.db2.gz	AZQLWRATUKDAPU-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C=C(CO)[C@H]1CCCS(=O)(=O)C1	258221831	573011446	/nfs/dbraw/zinc/01/14/46/573011446.db2.gz	OYZMDPNBUWKUGF-QMMMGPOBSA-N	0	0	190.264	0.360	10	30		ACEERN
NN[C@H](S)Nc1ccccc1	104558625	573013088	/nfs/dbraw/zinc/01/30/88/573013088.db2.gz	WBGQNXCNQJZCGT-SSDOTTSWSA-N	0	0	169.253	0.775	10	30		ACEERN
C=CC[C@H](N)C(=O)c1ncnn1CC	308474836	573013120	/nfs/dbraw/zinc/01/31/20/573013120.db2.gz	KPNWOBCZWMLARI-ZETCQYMHSA-N	0	0	194.238	0.384	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1csnn1	308223034	573013133	/nfs/dbraw/zinc/01/31/33/573013133.db2.gz	CXDYMKAUDNBNQC-YFKPBYRVSA-N	0	0	197.219	0.855	10	30		ACEERN
NN[C@@H](S)Nc1ccccc1	104558620	573013143	/nfs/dbraw/zinc/01/31/43/573013143.db2.gz	WBGQNXCNQJZCGT-ZETCQYMHSA-N	0	0	169.253	0.775	10	30		ACEERN
C[C@H](CC#N)N1CCCNC(=O)C1	82382884	573016232	/nfs/dbraw/zinc/01/62/32/573016232.db2.gz	OUYGCMVZVVJUSJ-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
COCC#CC(=O)N(C)C1CC1	1118629475	757700923	/nfs/dbraw/zinc/70/09/23/757700923.db2.gz	FRURPRRSXXZJQD-UHFFFAOYSA-N	0	0	167.208	0.257	10	30		ACEERN
CON=CC1CCS(=O)(=O)CC1	1118584976	757701777	/nfs/dbraw/zinc/70/17/77/757701777.db2.gz	DXYAKRAHDDHQSU-UHFFFAOYSA-N	0	0	191.252	0.443	10	30		ACEERN
CCN(CC#N)C(=O)C#CCOC	1118571224	757702431	/nfs/dbraw/zinc/70/24/31/757702431.db2.gz	GQRFDVWCMWAAHX-UHFFFAOYSA-N	0	0	180.207	0.008	10	30		ACEERN
NNC(=S)/N=C/c1ccc(O)cc1	104566696	573017398	/nfs/dbraw/zinc/01/73/98/573017398.db2.gz	OMPBHXAJQNZJOL-BJMVGYQFSA-N	0	0	195.247	0.559	10	30		ACEERN
COC(=O)C[C@@H]1CCC(=NN)[C@@H]1C	308475627	573017407	/nfs/dbraw/zinc/01/74/07/573017407.db2.gz	LVOAWYZKGJCJLX-RQJHMYQMSA-N	0	0	184.239	0.910	10	30		ACEERN
CCOC[C@H](C)NC(=O)C#CCOC	1118755496	757705303	/nfs/dbraw/zinc/70/53/03/757705303.db2.gz	WDBRICMCUYEPHS-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
N#Cc1cc(N)n(-c2ccncn2)n1	259595937	573017427	/nfs/dbraw/zinc/01/74/27/573017427.db2.gz	DXPPAJHWDFQVLD-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
COC(=O)C[C@@H]1CCC(=NN)[C@H]1C	308475624	573017434	/nfs/dbraw/zinc/01/74/34/573017434.db2.gz	LVOAWYZKGJCJLX-BQBZGAKWSA-N	0	0	184.239	0.910	10	30		ACEERN
CC(F)(F)CC(=O)N[C@@H](C#N)CO	1118714172	757706397	/nfs/dbraw/zinc/70/63/97/757706397.db2.gz	YSZUKUAWKXPBSQ-YFKPBYRVSA-N	0	0	192.165	0.032	10	30		ACEERN
COc1ncccc1[C@@](C)(O)CC=O	308475613	573017457	/nfs/dbraw/zinc/01/74/57/573017457.db2.gz	DPYPIFLZDMCEGL-JTQLQIEISA-N	0	0	195.218	0.887	10	30		ACEERN
CC(F)(F)CC(=O)N[C@H](C#N)CO	1118714171	757709280	/nfs/dbraw/zinc/70/92/80/757709280.db2.gz	YSZUKUAWKXPBSQ-RXMQYKEDSA-N	0	0	192.165	0.032	10	30		ACEERN
C=C(C)CN(C)C(=O)C(=O)N(C)CC	1118762709	757709367	/nfs/dbraw/zinc/70/93/67/757709367.db2.gz	DKTBYRCFANYPEF-UHFFFAOYSA-N	0	0	198.266	0.499	10	30		ACEERN
CCO[C@@H](C)[C@](C)(O)C=O	238253807	573017794	/nfs/dbraw/zinc/01/77/94/573017794.db2.gz	KYBJCPPBQINBGE-NKWVEPMBSA-N	0	0	146.186	0.361	10	30		ACEERN
C=C(C)C[N@@H+](C)C[C@H]1CN(C)C(=O)O1	1118741896	757712201	/nfs/dbraw/zinc/71/22/01/757712201.db2.gz	GJPFRWLKKYJZKS-VIFPVBQESA-N	0	0	198.266	0.945	10	30		ACEERN
O=CCNC(=O)Nc1ccncc1	258225251	573017833	/nfs/dbraw/zinc/01/78/33/573017833.db2.gz	RBCPRSGVVAITOO-UHFFFAOYSA-N	0	0	179.179	0.402	10	30		ACEERN
NNC(=S)/N=C/c1ccccc1O	104566693	573017877	/nfs/dbraw/zinc/01/78/77/573017877.db2.gz	IJDDUQRCDBNCAG-BJMVGYQFSA-N	0	0	195.247	0.559	10	30		ACEERN
COCC#CC(=O)N[C@@H](C)CF	1118769068	757713271	/nfs/dbraw/zinc/71/32/71/757713271.db2.gz	OFMWHJPPRQIYLL-ZETCQYMHSA-N	0	0	173.187	0.110	10	30		ACEERN
CC1=CC(=O)CN2C(=O)C[C@H]2O1	238253844	573019083	/nfs/dbraw/zinc/01/90/83/573019083.db2.gz	DVGRLLRXWJYEQD-MRVPVSSYSA-N	0	0	167.164	0.048	10	30		ACEERN
C=C(C)C[N@@H+](C)C[C@@H]1CN(C)C(=O)O1	1118741895	757715018	/nfs/dbraw/zinc/71/50/18/757715018.db2.gz	GJPFRWLKKYJZKS-SECBINFHSA-N	0	0	198.266	0.945	10	30		ACEERN
CCC1CN(C(=O)C#CCOC)C1	1118712800	757715562	/nfs/dbraw/zinc/71/55/62/757715562.db2.gz	GGPSBPKNSAYRIT-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@@H](O)CC	308483618	573019911	/nfs/dbraw/zinc/01/99/11/573019911.db2.gz	ODPFNRMWQOPGSX-YUMQZZPRSA-N	0	0	184.239	0.566	10	30		ACEERN
Cc1cocc1C(=O)N[C@H](C#N)CO	1118875360	757718501	/nfs/dbraw/zinc/71/85/01/757718501.db2.gz	SWORNMVKKNNPHE-SSDOTTSWSA-N	0	0	194.190	0.202	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@H]1CCC(=O)O1	1118927171	757719579	/nfs/dbraw/zinc/71/95/79/757719579.db2.gz	KJWIPFVPMICNEE-RNFRBKRXSA-N	0	0	196.206	0.110	10	30		ACEERN
C=CC[C@@H](O)[C@H]1COC(=O)N1CC	308226484	573020846	/nfs/dbraw/zinc/02/08/46/573020846.db2.gz	QVDCZYYAWOXDKA-HTQZYQBOSA-N	0	0	185.223	0.764	10	30		ACEERN
CC1(CCC#N)[C@H](O)CC[C@H]1O	238254071	573020848	/nfs/dbraw/zinc/02/08/48/573020848.db2.gz	HCEONXZXKLVDPQ-HTQZYQBOSA-N	0	0	169.224	0.812	10	30		ACEERN
CC(N)=C1CCCC1=O	104569684	573020874	/nfs/dbraw/zinc/02/08/74/573020874.db2.gz	VRMGPURFUWPRKT-AATRIKPKSA-N	0	0	125.171	0.972	10	30		ACEERN
CC1(C)OC(N)=CC1=O	104571491	573020891	/nfs/dbraw/zinc/02/08/91/573020891.db2.gz	UHRVKZXYMVCQAO-UHFFFAOYSA-N	0	0	127.143	0.164	10	30		ACEERN
C=CC[C@@H](O)[C@@H]1COC(=O)N1CC	308226488	573020900	/nfs/dbraw/zinc/02/09/00/573020900.db2.gz	QVDCZYYAWOXDKA-JGVFFNPUSA-N	0	0	185.223	0.764	10	30		ACEERN
Cc1cocc1C(=O)N[C@@H](C#N)CO	1118875361	757722195	/nfs/dbraw/zinc/72/21/95/757722195.db2.gz	SWORNMVKKNNPHE-ZETCQYMHSA-N	0	0	194.190	0.202	10	30		ACEERN
N#Cc1ccccc1[C@H](N)O	104570690	573017706	/nfs/dbraw/zinc/01/77/06/573017706.db2.gz	BCEXSCDSRDNSIE-MRVPVSSYSA-N	0	0	148.165	0.508	10	30		ACEERN
COCC#CC(=O)N(C1CC1)C1CC1	1118890292	757724308	/nfs/dbraw/zinc/72/43/08/757724308.db2.gz	HQNJLMUZYANSRH-UHFFFAOYSA-N	0	0	193.246	0.790	10	30		ACEERN
COc1nc(C(=O)NCCC#N)co1	1118914790	757725103	/nfs/dbraw/zinc/72/51/03/757725103.db2.gz	OEWDLNKACSLEQC-UHFFFAOYSA-N	0	0	195.178	0.327	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@H]1CCC(=O)O1	1118927169	757726013	/nfs/dbraw/zinc/72/60/13/757726013.db2.gz	KJWIPFVPMICNEE-NKWVEPMBSA-N	0	0	196.206	0.110	10	30		ACEERN
N#C[C@H](NC(=O)CCCCO)C1CC1	1118991446	757727771	/nfs/dbraw/zinc/72/77/71/757727771.db2.gz	XXUBTJGWRRXZNI-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@@H](NC(=O)CCCCO)C1CC1	1118991445	757729950	/nfs/dbraw/zinc/72/99/50/757729950.db2.gz	XXUBTJGWRRXZNI-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
C=CC[C@H](O)[C@@H]1COC(=O)N1CC	308226494	573023282	/nfs/dbraw/zinc/02/32/82/573023282.db2.gz	QVDCZYYAWOXDKA-YUMQZZPRSA-N	0	0	185.223	0.764	10	30		ACEERN
CC(=Nn1cnnc1)c1cn(C)cn1	1119072287	757733384	/nfs/dbraw/zinc/73/33/84/757733384.db2.gz	DFXYVFMABNQFKO-UHFFFAOYSA-N	0	0	190.210	0.284	10	30		ACEERN
C=CCC(=O)NC(C)(C)[C@@H](C)O	128477720	573023420	/nfs/dbraw/zinc/02/34/20/573023420.db2.gz	JGQJJXPHGWAJLB-SSDOTTSWSA-N	0	0	171.240	0.838	10	30		ACEERN
C#CCONCC(=O)OC(C)(C)C	308482990	573023430	/nfs/dbraw/zinc/02/34/30/573023430.db2.gz	NYIOXNBKXZELEF-UHFFFAOYSA-N	0	0	185.223	0.483	10	30		ACEERN
N#Cc1c(N)[nH]c2c1CCC2	113686694	573026089	/nfs/dbraw/zinc/02/60/89/573026089.db2.gz	GXGMXKUBZVZUEZ-UHFFFAOYSA-N	0	0	147.181	0.957	10	30		ACEERN
N#CC[C@H](N)c1cccc(N)c1N	104574433	573026170	/nfs/dbraw/zinc/02/61/70/573026170.db2.gz	AOIQQYALBNNWCQ-ZETCQYMHSA-N	0	0	176.223	0.764	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CC(=O)[O-])co1	306207709	573026173	/nfs/dbraw/zinc/02/61/73/573026173.db2.gz	ZDOBBKXXAVINCB-ZETCQYMHSA-N	0	0	180.163	0.626	10	30		ACEERN
CC1=CC(=O)[C@@]2(CO2)C1	238255666	573026238	/nfs/dbraw/zinc/02/62/38/573026238.db2.gz	WOPKZBPSDXCYBE-ZETCQYMHSA-N	0	0	124.139	0.675	10	30		ACEERN
NC(=O)/C=N/OCc1ccccc1	113762319	573031585	/nfs/dbraw/zinc/03/15/85/573031585.db2.gz	RVUPNORKMIECPC-IZZDOVSWSA-N	0	0	178.191	0.674	10	30		ACEERN
C#C[C@]1(O)C=CC(=O)C(C)=C1	238256752	573031611	/nfs/dbraw/zinc/03/16/11/573031611.db2.gz	WKESFDJYUGTFPI-VIFPVBQESA-N	0	0	148.161	0.436	10	30		ACEERN
C#CCC1(O)CCN(C(C)=O)CC1	1119343389	757753568	/nfs/dbraw/zinc/75/35/68/757753568.db2.gz	VKCGZDMGZGRZJA-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
CCOCCN(C)C(=O)CS	87979534	573032484	/nfs/dbraw/zinc/03/24/84/573032484.db2.gz	XRLIVRRNEPUWNJ-UHFFFAOYSA-N	0	0	177.269	0.411	10	30		ACEERN
CC(C)C(=O)C=CN	104587839	573039279	/nfs/dbraw/zinc/03/92/79/573039279.db2.gz	ZFXXRWAMGWMESE-ARJAWSKDSA-N	0	0	113.160	0.684	10	30		ACEERN
CC1(O)CCN(C(=O)CS)CC1	88023650	573039280	/nfs/dbraw/zinc/03/92/80/573039280.db2.gz	XRXVKYJDMYYTNH-UHFFFAOYSA-N	0	0	189.280	0.290	10	30		ACEERN
Cc1noc(-c2cc(C#N)cnn2)n1	259598054	573041758	/nfs/dbraw/zinc/04/17/58/573041758.db2.gz	FDNLVEPBQGVJSE-UHFFFAOYSA-N	0	0	187.162	0.707	10	30		ACEERN
CNC(=NN)c1sccc1OC	88032616	573041777	/nfs/dbraw/zinc/04/17/77/573041777.db2.gz	BQECBEIXWSXJNK-UHFFFAOYSA-N	0	0	185.252	0.596	10	30		ACEERN
C=C[C@H](O)[C@H]1O[C@@H]1CC	238277440	573041832	/nfs/dbraw/zinc/04/18/32/573041832.db2.gz	GVTAXCQRABNDGK-RRKCRQDMSA-N	0	0	128.171	0.711	10	30		ACEERN
C#CCNN=Cc1n[nH]c(C)c1C	1119357721	757760343	/nfs/dbraw/zinc/76/03/43/757760343.db2.gz	WPWBUAIMOWXLSU-UHFFFAOYSA-N	0	0	176.223	0.583	10	30		ACEERN
CCN=NC(=N)SC	104584400	573041841	/nfs/dbraw/zinc/04/18/41/573041841.db2.gz	CSOUSAKJRJEAIE-ZZXKWVIFSA-N	0	0	131.204	0.670	10	30		ACEERN
CC(C)(C)[S@](=O)N=CN	104588208	573041891	/nfs/dbraw/zinc/04/18/91/573041891.db2.gz	YLSUXYOHLZTUQN-SECBINFHSA-N	0	0	148.231	0.436	10	30		ACEERN
C[C@@H](O)c1cc(C#N)n[nH]1	259317483	573041956	/nfs/dbraw/zinc/04/19/56/573041956.db2.gz	AYAJVWOSNXGVBM-SCSAIBSYSA-N	0	0	137.142	0.335	10	30		ACEERN
C=CCC[C@H](O)[C@@H]1CC[C@H](CO)O1	308237616	573041976	/nfs/dbraw/zinc/04/19/76/573041976.db2.gz	WUZJBPFVAAPXOC-UTLUCORTSA-N	0	0	186.251	0.853	10	30		ACEERN
CCSCCC(=O)ONN	85497608	573042112	/nfs/dbraw/zinc/04/21/12/573042112.db2.gz	IFDCKRQODZGTSX-UHFFFAOYSA-N	0	0	164.230	0.051	10	30		ACEERN
COC(=O)[C@@]1(C)C[C@H]1C=O	141835053	573042170	/nfs/dbraw/zinc/04/21/70/573042170.db2.gz	NIGOEHCNGGELAH-FSPLSTOPSA-N	0	0	142.154	0.385	10	30		ACEERN
NC(=O)C1=CC(=O)CCC1	104587757	573042184	/nfs/dbraw/zinc/04/21/84/573042184.db2.gz	WKAGWULDUARVPN-UHFFFAOYSA-N	0	0	139.154	0.151	10	30		ACEERN
CCN1[C@@H](C#N)CCC[C@@H]1C(N)=O	238250187	573042262	/nfs/dbraw/zinc/04/22/62/573042262.db2.gz	UKHFRSKKIOSXEO-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
Cc1cn(C(C)(C)C(=O)NO)cn1	1119450229	757768860	/nfs/dbraw/zinc/76/88/60/757768860.db2.gz	FJRUMGHDBACGAS-UHFFFAOYSA-N	0	0	183.211	0.432	10	30		ACEERN
CC(C)(C)[S@@](=O)N=CN	104588207	573042265	/nfs/dbraw/zinc/04/22/65/573042265.db2.gz	YLSUXYOHLZTUQN-VIFPVBQESA-N	0	0	148.231	0.436	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)CC1COC1	1119526564	757770182	/nfs/dbraw/zinc/77/01/82/757770182.db2.gz	CHNVGKMSCJHZSM-QMMMGPOBSA-N	0	0	196.250	0.641	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CC1COC1	1119526563	757771981	/nfs/dbraw/zinc/77/19/81/757771981.db2.gz	CHNVGKMSCJHZSM-MRVPVSSYSA-N	0	0	196.250	0.641	10	30		ACEERN
C=CC[C@@H](C)OC(=O)CC(N)=O	1119411397	757772024	/nfs/dbraw/zinc/77/20/24/757772024.db2.gz	DOVKCBLNUWYEMK-ZCFIWIBFSA-N	0	0	171.196	0.370	10	30		ACEERN
O=C(NO)c1ocnc1C(F)F	1119550190	757773340	/nfs/dbraw/zinc/77/33/40/757773340.db2.gz	BQPVQZDJYJAPGV-UHFFFAOYSA-N	0	0	178.094	0.731	10	30		ACEERN
C=CC[C@H](C)OC(=O)CC(N)=O	1119411396	757774555	/nfs/dbraw/zinc/77/45/55/757774555.db2.gz	DOVKCBLNUWYEMK-LURJTMIESA-N	0	0	171.196	0.370	10	30		ACEERN
C=CCS(=O)(=O)C1CCOCC1	1119555495	757774760	/nfs/dbraw/zinc/77/47/60/757774760.db2.gz	PBNXLOKAEZKCAK-UHFFFAOYSA-N	0	0	190.264	0.766	10	30		ACEERN
C#CCOCCC(=O)N[C@H]1C[C@@H]1C	308249556	573049991	/nfs/dbraw/zinc/04/99/91/573049991.db2.gz	AJMMCBXWWHNUAT-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
Cc1c(C(N)=O)cnn1CCC#N	1119515780	757776542	/nfs/dbraw/zinc/77/65/42/757776542.db2.gz	KUZWJBGRKDQCMW-UHFFFAOYSA-N	0	0	178.195	0.204	10	30		ACEERN
Cn1nnnc1SC[C@@]1(C)CO1	85502009	573050031	/nfs/dbraw/zinc/05/00/31/573050031.db2.gz	HQYRYTLEQNWCTG-ZCFIWIBFSA-N	0	0	186.240	0.091	10	30		ACEERN
N#C[C@@H]1CN(C(=O)CCF)CCO1	1119593220	757778429	/nfs/dbraw/zinc/77/84/29/757778429.db2.gz	QLXQRJHEWMDLNU-SSDOTTSWSA-N	0	0	186.186	0.097	10	30		ACEERN
Cc1c(C(=O)NO)nnn1C(C)C	1119616544	757779431	/nfs/dbraw/zinc/77/94/31/757779431.db2.gz	SPUIQDCCSUSALH-UHFFFAOYSA-N	0	0	184.199	0.286	10	30		ACEERN
C#Cc1cn(C)c(C)n1	144088345	573050250	/nfs/dbraw/zinc/05/02/50/573050250.db2.gz	AILBEPXHHUFGJT-UHFFFAOYSA-N	0	0	120.155	0.710	10	30		ACEERN
C[C@@H](C#N)Sc1nnc2[nH]cnn12	1119610028	757782338	/nfs/dbraw/zinc/78/23/38/757782338.db2.gz	YKOODDZEHFBMOO-BYPYZUCNSA-N	0	0	194.223	0.457	10	30		ACEERN
C[C@]1(CO[C@@H]2CCOC2)CO1	85501934	573052890	/nfs/dbraw/zinc/05/28/90/573052890.db2.gz	VBYCIWCRJFFCRN-SFYZADRCSA-N	0	0	158.197	0.581	10	30		ACEERN
C[C@]1(CO[C@H]2CCOC2)CO1	85501936	573052903	/nfs/dbraw/zinc/05/29/03/573052903.db2.gz	VBYCIWCRJFFCRN-YUMQZZPRSA-N	0	0	158.197	0.581	10	30		ACEERN
C#CCONCc1nccn1CC	308487002	573052960	/nfs/dbraw/zinc/05/29/60/573052960.db2.gz	POFMVHBWVQOHKK-UHFFFAOYSA-N	0	0	179.223	0.557	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1ncc[nH]1	82457905	573054974	/nfs/dbraw/zinc/05/49/74/573054974.db2.gz	KDXPZABJHCWRGR-ZCFIWIBFSA-N	0	0	178.195	0.320	10	30		ACEERN
CCC[C@H](C#N)C(=O)Nc1ncc[nH]1	82457907	573054992	/nfs/dbraw/zinc/05/49/92/573054992.db2.gz	YQQGJASFNYHEES-SSDOTTSWSA-N	0	0	192.222	0.710	10	30		ACEERN
CC1(C)N[C@H](/C=N/O)C(C)(C)N1O	238260287	573055005	/nfs/dbraw/zinc/05/50/05/573055005.db2.gz	GRLHFHFZTHSXNC-KCXGFMAWSA-N	0	0	187.243	0.624	10	30		ACEERN
C[C@@H]1OC(NC#N)=N[C@@H]1C	104606970	573061309	/nfs/dbraw/zinc/06/13/09/573061309.db2.gz	FRJUVBUSUCIJDL-UHNVWZDZSA-N	0	0	139.158	0.220	10	30		ACEERN
N#C[C@H]1CN(C(=O)CCF)CCO1	1119593222	757791793	/nfs/dbraw/zinc/79/17/93/757791793.db2.gz	QLXQRJHEWMDLNU-ZETCQYMHSA-N	0	0	186.186	0.097	10	30		ACEERN
C=CC[C@H]([NH2+]C1CSC1)C(=O)[O-]	1119601330	757792189	/nfs/dbraw/zinc/79/21/89/757792189.db2.gz	BJYZZNGWZPIQIS-ZETCQYMHSA-N	0	0	187.264	0.721	10	30		ACEERN
C[C@H](C#N)Sc1nnc2[nH]cnn12	1119610029	757793264	/nfs/dbraw/zinc/79/32/64/757793264.db2.gz	YKOODDZEHFBMOO-SCSAIBSYSA-N	0	0	194.223	0.457	10	30		ACEERN
C=CC[C@@H]([NH2+]C1CSC1)C(=O)[O-]	1119601329	757793313	/nfs/dbraw/zinc/79/33/13/757793313.db2.gz	BJYZZNGWZPIQIS-SSDOTTSWSA-N	0	0	187.264	0.721	10	30		ACEERN
CC[C@@H](O)[C@@H](C)/C=N/N(C)C	238274288	573061442	/nfs/dbraw/zinc/06/14/42/573061442.db2.gz	GMNONLPHTFXZTC-HNEQRXQUSA-N	0	0	158.245	0.941	10	30		ACEERN
N#CCS(=O)(=O)c1cccc(N)c1	88063556	573061490	/nfs/dbraw/zinc/06/14/90/573061490.db2.gz	JEAFMYDPNBMGFX-UHFFFAOYSA-N	0	0	196.231	0.566	10	30		ACEERN
C[C@@H]1CC[C@H](C#N)NC1=O	104604498	573061544	/nfs/dbraw/zinc/06/15/44/573061544.db2.gz	KSRZKLVIIKKFQA-PHDIDXHHSA-N	0	0	138.170	0.425	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C[C@@H](COC)C1	1119674973	757796922	/nfs/dbraw/zinc/79/69/22/757796922.db2.gz	QLGDSXKYZKMLGF-DTORHVGOSA-N	0	0	199.250	0.076	10	30		ACEERN
C/C(Cl)=C/C(=O)N[C@H](C#N)CO	1119641555	757797679	/nfs/dbraw/zinc/79/76/79/757797679.db2.gz	ZVXSKBBDLXFNQX-HYIMLASBSA-N	0	0	188.614	0.130	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)C1(C)C	82475382	573061605	/nfs/dbraw/zinc/06/16/05/573061605.db2.gz	KNEYWCLSTQEBLW-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
CCC1=CC(=O)CCN1	104604973	573061606	/nfs/dbraw/zinc/06/16/06/573061606.db2.gz	IEFYEPUEAQDTHB-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
CC1=CNCCCC1=O	104602565	573061631	/nfs/dbraw/zinc/06/16/31/573061631.db2.gz	WJBKXFRSOKFCJC-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
CC[C@@H](C#N)NC(=O)CC[C@H](C)O	308243429	573061650	/nfs/dbraw/zinc/06/16/50/573061650.db2.gz	TVTRWCKQBYRRAW-YUMQZZPRSA-N	0	0	184.239	0.566	10	30		ACEERN
C/C(Cl)=C\C(=O)N[C@@H](C#N)CO	1119641556	757800130	/nfs/dbraw/zinc/80/01/30/757800130.db2.gz	ZVXSKBBDLXFNQX-NWKRWUBRSA-N	0	0	188.614	0.130	10	30		ACEERN
C/C(Cl)=C\C(=O)N[C@H](C#N)CO	1119641554	757800697	/nfs/dbraw/zinc/80/06/97/757800697.db2.gz	ZVXSKBBDLXFNQX-AOPYWJJESA-N	0	0	188.614	0.130	10	30		ACEERN
CCCn1nnnc1N(C)CC#N	1119646675	757800774	/nfs/dbraw/zinc/80/07/74/757800774.db2.gz	APZSWAFHNJOPKH-UHFFFAOYSA-N	0	0	180.215	0.043	10	30		ACEERN
C#CCN(CC)c1nnnn1CC	1119646342	757800794	/nfs/dbraw/zinc/80/07/94/757800794.db2.gz	ICVQKYITAGQPSI-UHFFFAOYSA-N	0	0	179.227	0.153	10	30		ACEERN
C=CCNC(=O)CC1(O)CCOCC1	1119620177	757801221	/nfs/dbraw/zinc/80/12/21/757801221.db2.gz	FSCSSKCNTGWLKS-UHFFFAOYSA-N	0	0	199.250	0.220	10	30		ACEERN
C/C(Cl)=C/C(=O)N[C@@H](C#N)CO	1119641557	757801331	/nfs/dbraw/zinc/80/13/31/757801331.db2.gz	ZVXSKBBDLXFNQX-YTGOSFIHSA-N	0	0	188.614	0.130	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnnn1C1CC1	1119642543	757801400	/nfs/dbraw/zinc/80/14/00/757801400.db2.gz	AXIIBUVENCZHPM-SSDOTTSWSA-N	0	0	191.238	0.466	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1C[C@H](OC)C1	1119672808	757801498	/nfs/dbraw/zinc/80/14/98/757801498.db2.gz	ZBHAKKNPCCOPBP-KYZUINATSA-N	0	0	199.250	0.076	10	30		ACEERN
C#C[C@H](C)N(C)c1nnnn1C1CC1	1119642544	757801509	/nfs/dbraw/zinc/80/15/09/757801509.db2.gz	AXIIBUVENCZHPM-ZETCQYMHSA-N	0	0	191.238	0.466	10	30		ACEERN
C#CCON[C@H](C)C(=O)NCC(C)C	308492703	573062968	/nfs/dbraw/zinc/06/29/68/573062968.db2.gz	AMEXMDLXCBBRGV-SECBINFHSA-N	0	0	198.266	0.302	10	30		ACEERN
C#CCN(C)c1nnnn1C1CCC1	1119730245	757802219	/nfs/dbraw/zinc/80/22/19/757802219.db2.gz	AONWDWXGMWDDNP-UHFFFAOYSA-N	0	0	191.238	0.468	10	30		ACEERN
C#CCN(CC[N+](=O)[O-])C1CC1	1119737384	757802230	/nfs/dbraw/zinc/80/22/30/757802230.db2.gz	AXMXNTOFSWAGPB-UHFFFAOYSA-N	0	0	168.196	0.361	10	30		ACEERN
C#CCN(CC)c1nnnn1C(C)C	1119714531	757802266	/nfs/dbraw/zinc/80/22/66/757802266.db2.gz	CWSOMYOBNBFRSZ-UHFFFAOYSA-N	0	0	193.254	0.714	10	30		ACEERN
CC#CC(=O)N(C)Cc1ccn(C)n1	1120747378	757816276	/nfs/dbraw/zinc/81/62/76/757816276.db2.gz	DGQKETPSEUFTAV-UHFFFAOYSA-N	0	0	191.234	0.402	10	30		ACEERN
C[C@@H]1CN(C[C@H](O)CC#N)CCC1=O	1119742761	757802417	/nfs/dbraw/zinc/80/24/17/757802417.db2.gz	CIERJDGUYRUUOG-RKDXNWHRSA-N	0	0	196.250	0.172	10	30		ACEERN
CCN(CC#N)CCc1nnc(C)o1	1119754273	757802590	/nfs/dbraw/zinc/80/25/90/757802590.db2.gz	YRJRDVXGXOBCBN-UHFFFAOYSA-N	0	0	194.238	0.766	10	30		ACEERN
C[C@H]1CN(C[C@H](O)CC#N)CCC1=O	1119742760	757802921	/nfs/dbraw/zinc/80/29/21/757802921.db2.gz	CIERJDGUYRUUOG-DTWKUNHWSA-N	0	0	196.250	0.172	10	30		ACEERN
CCO[C@@H]1CC[C@@H](C=O)O1	238264202	573065326	/nfs/dbraw/zinc/06/53/26/573065326.db2.gz	WXIXJFPMZKULEU-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1CCC(=O)N1	1119926456	757804016	/nfs/dbraw/zinc/80/40/16/757804016.db2.gz	WNEKZJMQSBTOKS-SSDOTTSWSA-N	0	0	196.250	0.346	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	1119901647	757804084	/nfs/dbraw/zinc/80/40/84/757804084.db2.gz	ZIKVJCCLJUBLDZ-DMAGGPPCSA-N	0	0	192.218	0.050	10	30		ACEERN
C=C(CO)C(=O)NC[C@@]12CCC[C@@H]1C2	1119910461	757804185	/nfs/dbraw/zinc/80/41/85/757804185.db2.gz	UEKZTZQJXINDLN-KOLCDFICSA-N	0	0	195.262	0.841	10	30		ACEERN
CN(CCC#N)C(=O)CC1(C)COC1	1119869891	757804284	/nfs/dbraw/zinc/80/42/84/757804284.db2.gz	YEYIVTNIYROOMU-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CN(CC#N)Cc1cccc(=O)[nH]1	1119937650	757804364	/nfs/dbraw/zinc/80/43/64/757804364.db2.gz	CUPAMUPEGPSQIN-UHFFFAOYSA-N	0	0	177.207	0.743	10	30		ACEERN
C=CC(C)(C)NC(=O)CC(=O)NCC	1119922989	757804480	/nfs/dbraw/zinc/80/44/80/757804480.db2.gz	UENSRUUEGPRDOJ-UHFFFAOYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CC(C)(C)NC(=O)CCCC(N)=O	1119922785	757804662	/nfs/dbraw/zinc/80/46/62/757804662.db2.gz	QIEXWCIXEFCLQD-UHFFFAOYSA-N	0	0	198.266	0.723	10	30		ACEERN
C[C@@H](CC#N)NCCc1nc(N)no1	308495209	573065394	/nfs/dbraw/zinc/06/53/94/573065394.db2.gz	CXVYUZOHTYSNDR-LURJTMIESA-N	0	0	195.226	0.086	10	30		ACEERN
C#CCN(CC#N)C[C@H](C)COC	1120065917	757805109	/nfs/dbraw/zinc/80/51/09/757805109.db2.gz	LQCLLGAADQJUIO-JTQLQIEISA-N	0	0	180.251	0.728	10	30		ACEERN
C#CC(=O)N1CCC(C2(O)CC2)CC1	1120043068	757805739	/nfs/dbraw/zinc/80/57/39/757805739.db2.gz	GDMYUIJBLOCVNU-UHFFFAOYSA-N	0	0	193.246	0.383	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1c1cc[nH]n1	1120043288	757805788	/nfs/dbraw/zinc/80/57/88/757805788.db2.gz	INQFOFQAGXBFML-SECBINFHSA-N	0	0	189.218	0.706	10	30		ACEERN
C#CC(=O)N1CCC[C@H]1c1nc[nH]n1	1120077350	757806308	/nfs/dbraw/zinc/80/63/08/757806308.db2.gz	BXQKCIFKTGTRQW-ZETCQYMHSA-N	0	0	190.206	0.101	10	30		ACEERN
C=C(Br)CNC(=O)CO	1120038787	757806358	/nfs/dbraw/zinc/80/63/58/757806358.db2.gz	YNJGQELQQSZWSP-UHFFFAOYSA-N	0	0	194.028	0.004	10	30		ACEERN
C=CC(C)(C)NC(=O)CNC(C)=O	1119999856	757806371	/nfs/dbraw/zinc/80/63/71/757806371.db2.gz	PSTHRVNXHRTAMN-UHFFFAOYSA-N	0	0	184.239	0.203	10	30		ACEERN
C#CC(=O)NC1CC(CC(=O)OC)C1	1120078207	757806433	/nfs/dbraw/zinc/80/64/33/757806433.db2.gz	QNUXJYXVMOBSKG-UHFFFAOYSA-N	0	0	195.218	0.078	10	30		ACEERN
C#CC1(O)CN(CC2(OC)CCC2)C1	1120047389	757806580	/nfs/dbraw/zinc/80/65/80/757806580.db2.gz	JHNSXFAIUOKKBI-UHFFFAOYSA-N	0	0	195.262	0.235	10	30		ACEERN
C#CC(=O)NC1CC2(C1)CC2(F)F	1120042879	757806782	/nfs/dbraw/zinc/80/67/82/757806782.db2.gz	CGRFGJBTWIBZJH-UHFFFAOYSA-N	0	0	185.173	0.924	10	30		ACEERN
C#CCN(CC#N)C[C@@H](C)COC	1120065918	757806889	/nfs/dbraw/zinc/80/68/89/757806889.db2.gz	LQCLLGAADQJUIO-SNVBAGLBSA-N	0	0	180.251	0.728	10	30		ACEERN
C#CC(=O)NCCc1cc(C)n(C)n1	1119994043	757807053	/nfs/dbraw/zinc/80/70/53/757807053.db2.gz	UXKMIDTUHOIPDB-UHFFFAOYSA-N	0	0	191.234	0.020	10	30		ACEERN
C#CC(=O)N1CCC[C@H]1c1cc[nH]n1	1120043289	757807122	/nfs/dbraw/zinc/80/71/22/757807122.db2.gz	INQFOFQAGXBFML-VIFPVBQESA-N	0	0	189.218	0.706	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CCC[C@H](C1)C2O	1120040374	757807204	/nfs/dbraw/zinc/80/72/04/757807204.db2.gz	CWKDXQHBJWBKBA-SLHIUPAKSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CCN(C(=O)C=C)C1CSC1	1120463060	757807712	/nfs/dbraw/zinc/80/77/12/757807712.db2.gz	VHMDSEZHALERKA-UHFFFAOYSA-N	0	0	181.260	0.750	10	30		ACEERN
C#CCN(C(=O)C=C)C1CC1	1120458938	757807799	/nfs/dbraw/zinc/80/77/99/757807799.db2.gz	CUJXWTFDAJDTGN-UHFFFAOYSA-N	0	0	149.193	0.797	10	30		ACEERN
C=C=CC(=O)C=C(C)NC	104608591	573070626	/nfs/dbraw/zinc/07/06/26/573070626.db2.gz	LYQWVGMFEIYFMT-VOTSOKGWSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CC1(F)CN(C(=O)C=C)C1	1120460720	757808526	/nfs/dbraw/zinc/80/85/26/757808526.db2.gz	FFESKRJWBYDMGQ-UHFFFAOYSA-N	0	0	153.156	0.356	10	30		ACEERN
C=CCN(C)C(=O)C(=O)N1CC[C@H]1C	1120483923	757809615	/nfs/dbraw/zinc/80/96/15/757809615.db2.gz	DSLHUDRFQQEHQA-MRVPVSSYSA-N	0	0	196.250	0.252	10	30		ACEERN
C=CCN(C)C(=O)C(=O)N1CC[C@@H]1C	1120483924	757809814	/nfs/dbraw/zinc/80/98/14/757809814.db2.gz	DSLHUDRFQQEHQA-QMMMGPOBSA-N	0	0	196.250	0.252	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C=C	1120552818	757811562	/nfs/dbraw/zinc/81/15/62/757811562.db2.gz	KOEUOEABCKBJOQ-MRVPVSSYSA-N	0	0	165.192	0.033	10	30		ACEERN
C=CCOCNC(=O)CF	104607678	573070796	/nfs/dbraw/zinc/07/07/96/573070796.db2.gz	COHFUBGTQWNTMS-UHFFFAOYSA-N	0	0	147.149	0.232	10	30		ACEERN
N/C(CC(=O)Nc1ccsc1)=N\O	85535887	573070803	/nfs/dbraw/zinc/07/08/03/573070803.db2.gz	CLDAMADDDJTSRM-UHFFFAOYSA-N	0	0	199.235	0.823	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C=C	1120552819	757812311	/nfs/dbraw/zinc/81/23/11/757812311.db2.gz	KOEUOEABCKBJOQ-QMMMGPOBSA-N	0	0	165.192	0.033	10	30		ACEERN
C=C(C)CCNC(=O)N[C@H]1CNOC1	1120537319	757812445	/nfs/dbraw/zinc/81/24/45/757812445.db2.gz	YJAOCSCDQSGPQI-QMMMGPOBSA-N	0	0	199.254	0.155	10	30		ACEERN
N#Cc1nccn1CC[C@H]1CO1	306856524	573071948	/nfs/dbraw/zinc/07/19/48/573071948.db2.gz	YDQHJQAVQIASIN-ZETCQYMHSA-N	0	0	163.180	0.544	10	30		ACEERN
C=C(C)CCNC(=O)N[C@@H]1CNOC1	1120625395	757815292	/nfs/dbraw/zinc/81/52/92/757815292.db2.gz	YJAOCSCDQSGPQI-MRVPVSSYSA-N	0	0	199.254	0.155	10	30		ACEERN
NC1=CC(=O)c2ccncc2C1=O	153987799	573072008	/nfs/dbraw/zinc/07/20/08/573072008.db2.gz	YVQCXUHOMPHZNA-UHFFFAOYSA-N	0	0	174.159	0.303	10	30		ACEERN
C=CCCCNC=O	104614808	573072016	/nfs/dbraw/zinc/07/20/16/573072016.db2.gz	GOBMXTCBGRXJOT-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
CC[C@@H](CNC(=O)CCC=O)OC	308490030	573072017	/nfs/dbraw/zinc/07/20/17/573072017.db2.gz	QTAABJWUEJSYQV-QMMMGPOBSA-N	0	0	187.239	0.507	10	30		ACEERN
C=CC(C)(C)NC(=O)N[C@H]1CNOC1	1120655623	757817746	/nfs/dbraw/zinc/81/77/46/757817746.db2.gz	ZBYOWEPLBAEOAU-ZETCQYMHSA-N	0	0	199.254	0.154	10	30		ACEERN
C#CCNC(=S)OC	104614375	573073867	/nfs/dbraw/zinc/07/38/67/573073867.db2.gz	MUBOCWKZSPHYJO-UHFFFAOYSA-N	0	0	129.184	0.141	10	30		ACEERN
C=C(C)CCC(=O)N[C@H]1CCNC1=O	1120756602	757820407	/nfs/dbraw/zinc/82/04/07/757820407.db2.gz	ZGRDDWUJLDLFEK-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
C[C@@H]1CN(C(=O)CC#N)[C@H](C)CCO1	1120846651	757820567	/nfs/dbraw/zinc/82/05/67/757820567.db2.gz	QRQGTKGASGPVRV-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
COCCN1CC[C@H](C#N)OC1=O	259322432	573073922	/nfs/dbraw/zinc/07/39/22/573073922.db2.gz	MUHUNYLADGBSCK-SSDOTTSWSA-N	0	0	184.195	0.367	10	30		ACEERN
C#C[C@H](C)N(C)c1nc(C)no1	1120926542	757821677	/nfs/dbraw/zinc/82/16/77/757821677.db2.gz	DOWMLPXDSSWNLG-LURJTMIESA-N	0	0	165.196	0.836	10	30		ACEERN
CO[C@@H]1C[C@@H]1C#N	259713286	573073968	/nfs/dbraw/zinc/07/39/68/573073968.db2.gz	VWKNDRRSYAYSBS-RFZPGFLSSA-N	0	0	97.117	0.545	10	30		ACEERN
C=C(C)COC(=O)CNC(=O)CC	308253659	573073972	/nfs/dbraw/zinc/07/39/72/573073972.db2.gz	CPKZYFQFNXMCKS-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#C[C@@H](C)N(C)c1nc(C)no1	1120926543	757823208	/nfs/dbraw/zinc/82/32/08/757823208.db2.gz	DOWMLPXDSSWNLG-ZCFIWIBFSA-N	0	0	165.196	0.836	10	30		ACEERN
C#CCOCCN(C)c1ncccn1	1121038641	757824276	/nfs/dbraw/zinc/82/42/76/757824276.db2.gz	GKQCMVLAASVDJP-UHFFFAOYSA-N	0	0	191.234	0.563	10	30		ACEERN
N#Cc1ccc(N2CC(F)(F)C2)nn1	1121044240	757825288	/nfs/dbraw/zinc/82/52/88/757825288.db2.gz	CSUDWOFKUYRSMV-UHFFFAOYSA-N	0	0	196.160	0.804	10	30		ACEERN
C[C@H](C#N)CNC(=O)n1ccnc1	88121128	573076762	/nfs/dbraw/zinc/07/67/62/573076762.db2.gz	FLTPWXULKJVUQX-SSDOTTSWSA-N	0	0	178.195	0.600	10	30		ACEERN
C[C@@H]1CCCN(C[C@H](N)C#N)CC1	82489989	573076784	/nfs/dbraw/zinc/07/67/84/573076784.db2.gz	HLRIOZCQZQMWGO-NXEZZACHSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@@H]([C@@H](C)NCC#N)n1cccn1	308251026	573076814	/nfs/dbraw/zinc/07/68/14/573076814.db2.gz	HIJTZGZHNFMDGX-BDAKNGLRSA-N	0	0	178.239	0.946	10	30		ACEERN
C=C/C(C)=N/OC(=O)NC	104619599	573076840	/nfs/dbraw/zinc/07/68/40/573076840.db2.gz	SJIRYGPWUGLHPB-VMPITWQZSA-N	0	0	142.158	0.904	10	30		ACEERN
Cc1ccc(N(C)CC=NO)nn1	714625952	573076856	/nfs/dbraw/zinc/07/68/56/573076856.db2.gz	XHQPWVAEEZTBBA-UHFFFAOYSA-N	0	0	180.211	0.681	10	30		ACEERN
C=C[C@@H](O)c1nnc(N(C)OC)n1C	1121291216	757829156	/nfs/dbraw/zinc/82/91/56/757829156.db2.gz	IWTJRXJUFZRXMQ-ZCFIWIBFSA-N	0	0	198.226	0.032	10	30		ACEERN
C=C[C@H](O)c1nnc(N(C)OC)n1C	1121291215	757830046	/nfs/dbraw/zinc/83/00/46/757830046.db2.gz	IWTJRXJUFZRXMQ-LURJTMIESA-N	0	0	198.226	0.032	10	30		ACEERN
C[C@@]1(C#N)CC=CN1	104616829	573080016	/nfs/dbraw/zinc/08/00/16/573080016.db2.gz	QZYGCGUGKMPJRI-LURJTMIESA-N	0	0	108.144	0.776	10	30		ACEERN
O=C1CCCC2=C1CCN2	104618612	573080028	/nfs/dbraw/zinc/08/00/28/573080028.db2.gz	HMSZUOWNDFWCOV-UHFFFAOYSA-N	0	0	137.182	0.987	10	30		ACEERN
C#CC(=O)N[C@@](C)(CO)CC(C)C	308251134	573080039	/nfs/dbraw/zinc/08/00/39/573080039.db2.gz	HLRQVVTZMFXRCA-SNVBAGLBSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H](NCC#N)[C@@H](C)n1cccn1	308251054	573080053	/nfs/dbraw/zinc/08/00/53/573080053.db2.gz	HIJTZGZHNFMDGX-RKDXNWHRSA-N	0	0	178.239	0.946	10	30		ACEERN
C[C@H](O)CCNC(=O)C(F)(F)C#N	308251502	573080076	/nfs/dbraw/zinc/08/00/76/573080076.db2.gz	HOUQFWKTJUDJIK-YFKPBYRVSA-N	0	0	192.165	0.032	10	30		ACEERN
C=C[C@H](CC)CC(=O)N[C@@H]1CNOC1	1122307441	757832978	/nfs/dbraw/zinc/83/29/78/757832978.db2.gz	DAPJTVAKDRFILM-RKDXNWHRSA-N	0	0	198.266	0.608	10	30		ACEERN
C=C[C@@H](CC)CC(=O)N[C@@H]1CNOC1	1122307440	757834170	/nfs/dbraw/zinc/83/41/70/757834170.db2.gz	DAPJTVAKDRFILM-DTWKUNHWSA-N	0	0	198.266	0.608	10	30		ACEERN
C1C[C@@H]2CN(C[C@@H]3CO3)C[C@H]1O2	85540341	573073821	/nfs/dbraw/zinc/07/38/21/573073821.db2.gz	GVISMZZSQIWIQI-HRDYMLBCSA-N	0	0	169.224	0.248	10	30		ACEERN
N#CC1(CC(=O)OCC2COC2)CC1	1123469714	757848536	/nfs/dbraw/zinc/84/85/36/757848536.db2.gz	VPLIGMCXIBYLHD-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
CCOC(=O)N/C(C)=N/O	238272581	573083734	/nfs/dbraw/zinc/08/37/34/573083734.db2.gz	ABYMPXPQFYYPKY-UHFFFAOYSA-N	0	0	146.146	0.540	10	30		ACEERN
CS/C(=N\C#N)N1CCO[C@H](C)C1	114462913	573083743	/nfs/dbraw/zinc/08/37/43/573083743.db2.gz	KBFYQSKKBYEYNU-JAGWFPCYSA-N	0	0	199.279	0.907	10	30		ACEERN
C=CCCCC(=O)N[C@H]1CNOC1	1122309370	757837989	/nfs/dbraw/zinc/83/79/89/757837989.db2.gz	XSJHTFDVYYPAMT-QMMMGPOBSA-N	0	0	184.239	0.362	10	30		ACEERN
C=CCCCC(=O)N1CCNNCC1	1122570375	757839052	/nfs/dbraw/zinc/83/90/52/757839052.db2.gz	PDDVBPWGQUQBGF-UHFFFAOYSA-N	0	0	197.282	0.279	10	30		ACEERN
C#CCOC(=O)c1cnn(C)c1OC	1122611515	757839117	/nfs/dbraw/zinc/83/91/17/757839117.db2.gz	ALONXCLTVPANDG-UHFFFAOYSA-N	0	0	194.190	0.219	10	30		ACEERN
C#CCCOC(=O)c1nc[nH]c1C	1122544233	757840621	/nfs/dbraw/zinc/84/06/21/757840621.db2.gz	HFJWZXDWHKDULO-UHFFFAOYSA-N	0	0	178.191	0.898	10	30		ACEERN
C#CCN[C@@H](C)c1nc(CC)no1	308252593	573083903	/nfs/dbraw/zinc/08/39/03/573083903.db2.gz	GOFVWKRRCNZKLM-ZETCQYMHSA-N	0	0	179.223	0.916	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CC[C@H]2C[C@H]21	308496534	573083922	/nfs/dbraw/zinc/08/39/22/573083922.db2.gz	SZMUDZXBAXBARV-IQJOONFLSA-N	0	0	193.246	0.551	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)c1nnn(C)n1	1122739000	757841940	/nfs/dbraw/zinc/84/19/40/757841940.db2.gz	ZLAQRESBCKKKGM-LURJTMIESA-N	0	0	196.210	0.332	10	30		ACEERN
Cn1cnc(C(=O)OC(C)(C)C#N)n1	1122646359	757842518	/nfs/dbraw/zinc/84/25/18/757842518.db2.gz	DKDWHMBNPBWRKD-UHFFFAOYSA-N	0	0	194.194	0.274	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)c1nnn(C)n1	1122739001	757842713	/nfs/dbraw/zinc/84/27/13/757842713.db2.gz	ZLAQRESBCKKKGM-ZCFIWIBFSA-N	0	0	196.210	0.332	10	30		ACEERN
N#Cc1cccc(CCON)c1	257942307	573084009	/nfs/dbraw/zinc/08/40/09/573084009.db2.gz	DFSPZJZTJOKMEX-UHFFFAOYSA-N	0	0	162.192	0.991	10	30		ACEERN
CS(=O)(=O)OC[C@@H]1CCCOC1	114434309	573084039	/nfs/dbraw/zinc/08/40/39/573084039.db2.gz	MWIVUPBHPIAWIB-SSDOTTSWSA-N	0	0	194.252	0.389	10	30		ACEERN
C#CCNC(=O)N1CC(F)(F)C1	1123474625	757846730	/nfs/dbraw/zinc/84/67/30/757846730.db2.gz	ACSCVPQDCNHFDF-UHFFFAOYSA-N	0	0	174.150	0.280	10	30		ACEERN
N#Cc1cnnc(N2CCC(=O)C2)c1	259730850	573084109	/nfs/dbraw/zinc/08/41/09/573084109.db2.gz	QXRZPSDWPIXJLJ-UHFFFAOYSA-N	0	0	188.190	0.127	10	30		ACEERN
C/C=C/CNCC#N	104623188	573084171	/nfs/dbraw/zinc/08/41/71/573084171.db2.gz	VBAXWZTTXNSTTG-NSCUHMNNSA-N	0	0	110.160	0.676	10	30		ACEERN
C#CCOCCCOC(C)=O	1123251465	757848747	/nfs/dbraw/zinc/84/87/47/757848747.db2.gz	IQDSGQYPDYKUOD-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
C=C(CC(C)C)C(=O)NCC(N)=O	1123490179	757850682	/nfs/dbraw/zinc/85/06/82/757850682.db2.gz	SQJKUINIXQZCKG-UHFFFAOYSA-N	0	0	184.239	0.190	10	30		ACEERN
C=C(CC(C)C)C(=O)NCC(=O)OC	1123574857	757851984	/nfs/dbraw/zinc/85/19/84/757851984.db2.gz	YZZXNPABELNQNR-UHFFFAOYSA-N	0	0	199.250	0.878	10	30		ACEERN
C=C(CC(C)C)C(=O)N[C@H](C)C(N)=O	1123749049	757853910	/nfs/dbraw/zinc/85/39/10/757853910.db2.gz	SEXZVLSSNZGCEC-MRVPVSSYSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(CC)C(=O)NCc1cnn(C)n1	1123780379	757854267	/nfs/dbraw/zinc/85/42/67/757854267.db2.gz	PIEIDDAHCCBJBO-UHFFFAOYSA-N	0	0	194.238	0.398	10	30		ACEERN
C=C(CC(C)C)C(=O)N[C@@H](C)C(N)=O	1123749051	757854864	/nfs/dbraw/zinc/85/48/64/757854864.db2.gz	SEXZVLSSNZGCEC-QMMMGPOBSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1C[C@@H](C(N)=O)C1	1123812072	757855885	/nfs/dbraw/zinc/85/58/85/757855885.db2.gz	YSTBKPWGSYVBAX-OCAPTIKFSA-N	0	0	196.250	0.333	10	30		ACEERN
C=C(CC(C)C)C(=O)N1CC=C(N)N1	1123932804	757855899	/nfs/dbraw/zinc/85/58/99/757855899.db2.gz	DFHXUGLSWXLBFP-UHFFFAOYSA-N	0	0	195.266	0.736	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1C[C@H](C(N)=O)C1	1123941267	757856155	/nfs/dbraw/zinc/85/61/55/757856155.db2.gz	YSTBKPWGSYVBAX-ZKCHVHJHSA-N	0	0	196.250	0.333	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C(=C)CC	1123898718	757856764	/nfs/dbraw/zinc/85/67/64/757856764.db2.gz	LGQCFYYDGOQKBU-SNVBAGLBSA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCC[C@@H](O)C#COCC	238273645	573089812	/nfs/dbraw/zinc/08/98/12/573089812.db2.gz	WQSGWXUQQDFXEB-SECBINFHSA-N	0	0	152.193	0.758	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C(=C)CC	1123898717	757857348	/nfs/dbraw/zinc/85/73/48/757857348.db2.gz	LGQCFYYDGOQKBU-JTQLQIEISA-N	0	0	193.246	0.813	10	30		ACEERN
CON=CC(=O)NCc1nocc1C	1123908072	757857593	/nfs/dbraw/zinc/85/75/93/757857593.db2.gz	KADRMPTWDPJVOK-UHFFFAOYSA-N	0	0	197.194	0.231	10	30		ACEERN
CC[C@H](C)NC(=O)NC(=O)CC#N	238272917	573093919	/nfs/dbraw/zinc/09/39/19/573093919.db2.gz	HRXIZGXWTCKODV-LURJTMIESA-N	0	0	183.211	0.524	10	30		ACEERN
O=C1C=CN[C@@H]2CCC[C@H]12	104628936	573093922	/nfs/dbraw/zinc/09/39/22/573093922.db2.gz	UMTXRUIIRSARNT-NKWVEPMBSA-N	0	0	137.182	0.841	10	30		ACEERN
C=C(CC)C(=O)N[C@]1(C)CCNC1=O	1124070555	757859498	/nfs/dbraw/zinc/85/94/98/757859498.db2.gz	ZCKBGZNRYRFRPX-SNVBAGLBSA-N	0	0	196.250	0.347	10	30		ACEERN
Cn1cncc1NC=NC#N	104629922	573093968	/nfs/dbraw/zinc/09/39/68/573093968.db2.gz	UBYYSWLMBGLTKH-UHFFFAOYSA-N	0	0	149.157	0.341	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCC	1124813891	757859952	/nfs/dbraw/zinc/85/99/52/757859952.db2.gz	QATPMQBPONFZBB-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
C=C(CC)C(=O)N[C@@]12COC[C@@H]1C2	1124005635	757860062	/nfs/dbraw/zinc/86/00/62/757860062.db2.gz	BBQRPAIAXAMSRC-WPRPVWTQSA-N	0	0	181.235	0.858	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1ncccn1	1124698284	757860125	/nfs/dbraw/zinc/86/01/25/757860125.db2.gz	LJGCFHAXEBWXNF-RNFRBKRXSA-N	0	0	188.190	0.575	10	30		ACEERN
N#CCC(=O)NC1(c2ncon2)CC1	1124067523	757860140	/nfs/dbraw/zinc/86/01/40/757860140.db2.gz	YQIDBFGIROETMV-UHFFFAOYSA-N	0	0	192.178	0.089	10	30		ACEERN
C=C(CC)C(=O)N[C@@]1(C)CCNC1=O	1124070553	757860712	/nfs/dbraw/zinc/86/07/12/757860712.db2.gz	ZCKBGZNRYRFRPX-JTQLQIEISA-N	0	0	196.250	0.347	10	30		ACEERN
N#CC(=NC1CC1)NCl	104630833	573093995	/nfs/dbraw/zinc/09/39/95/573093995.db2.gz	FLTKGHVQFOWCLP-UHFFFAOYSA-N	0	0	143.577	0.814	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCC	1124813890	757861097	/nfs/dbraw/zinc/86/10/97/757861097.db2.gz	QATPMQBPONFZBB-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
CCN/C(CC)=N\O	104631523	573094022	/nfs/dbraw/zinc/09/40/22/573094022.db2.gz	XHYGOMDVFJDVGG-UHFFFAOYSA-N	0	0	116.164	0.794	10	30		ACEERN
CC[C@@H](O)O[C@H](C)CC=O	238273497	573094033	/nfs/dbraw/zinc/09/40/33/573094033.db2.gz	JBNPNCAXZFJUFL-RQJHMYQMSA-N	0	0	146.186	0.709	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)N(C)C	85627825	573094046	/nfs/dbraw/zinc/09/40/46/573094046.db2.gz	BSWKXCVJKSTJGJ-MRVPVSSYSA-N	0	0	181.239	0.132	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1CCOCC1	1125268501	757862253	/nfs/dbraw/zinc/86/22/53/757862253.db2.gz	DOCFUQDYAVGJKF-VXNVDRBHSA-N	0	0	194.234	0.441	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H](C)C(=O)NC	1126731553	757862342	/nfs/dbraw/zinc/86/23/42/757862342.db2.gz	CKKYFFQYRHSPNF-SSDOTTSWSA-N	0	0	198.266	0.449	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H]1C#N	1126143206	757862369	/nfs/dbraw/zinc/86/23/69/757862369.db2.gz	OPWFDOLLOMOWAG-HTQZYQBOSA-N	0	0	162.192	0.286	10	30		ACEERN
CCOCCNC(=O)[C@@H]1C[C@@H]1C#N	1125347515	757862766	/nfs/dbraw/zinc/86/27/66/757862766.db2.gz	ONCCERCHIALGHS-HTQZYQBOSA-N	0	0	182.223	0.299	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCCOCC1	1125435488	757863448	/nfs/dbraw/zinc/86/34/48/757863448.db2.gz	YZSFBPNKYIGQQB-RKDXNWHRSA-N	0	0	194.234	0.395	10	30		ACEERN
C=CC/C(=C/C(=O)OC)CO	215525916	573094089	/nfs/dbraw/zinc/09/40/89/573094089.db2.gz	CQYABHXXKTZUFY-ALCCZGGFSA-N	0	0	156.181	0.654	10	30		ACEERN
N#CCN(C(=O)[C@@H]1C[C@@H]1C#N)C1CC1	1125418408	757863600	/nfs/dbraw/zinc/86/36/00/757863600.db2.gz	FYVUXHWRHPFXQP-VXNVDRBHSA-N	0	0	189.218	0.661	10	30		ACEERN
C#CCCNC(=O)c1ncccc1F	1126143591	757863939	/nfs/dbraw/zinc/86/39/39/757863939.db2.gz	UKMSGWDPAATXOM-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
CN(C#N)C(=O)c1ccc(C#N)o1	1128270615	757864768	/nfs/dbraw/zinc/86/47/68/757864768.db2.gz	VPOVTVQQXRXDGW-UHFFFAOYSA-N	0	0	175.147	0.704	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H](C)CC(N)=O	1129070563	757864876	/nfs/dbraw/zinc/86/48/76/757864876.db2.gz	XFNFMSPWEQPHLL-ZETCQYMHSA-N	0	0	198.266	0.579	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1CCC1	1129523113	757865158	/nfs/dbraw/zinc/86/51/58/757865158.db2.gz	YQJDXAWSGUOOCJ-HTRCEHHLSA-N	0	0	164.208	0.815	10	30		ACEERN
C[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1C#N	1128527148	757865289	/nfs/dbraw/zinc/86/52/89/757865289.db2.gz	WGPKRCSPGICVNM-IWSPIJDZSA-N	0	0	194.234	0.393	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC(CF)CF	1129296070	757865315	/nfs/dbraw/zinc/86/53/15/757865315.db2.gz	SWECNFLMVNYSTI-IYSWYEEDSA-N	0	0	188.177	0.570	10	30		ACEERN
C=CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1128180954	757865455	/nfs/dbraw/zinc/86/54/55/757865455.db2.gz	QDPIJXTVWPQLJX-HTQZYQBOSA-N	0	0	164.208	0.790	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1CC=CC1	1130778738	757865616	/nfs/dbraw/zinc/86/56/16/757865616.db2.gz	IKLUALWMQISCLN-VXNVDRBHSA-N	0	0	176.219	0.981	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1129715744	757865800	/nfs/dbraw/zinc/86/58/00/757865800.db2.gz	NNBGWYUAOIKGJI-JLIMGVALSA-N	0	0	193.246	0.692	10	30		ACEERN
COCC1(C(=O)N(C)[C@@H](C)C#N)CC1	1129420610	757865990	/nfs/dbraw/zinc/86/59/90/757865990.db2.gz	BCJWDELGQCYRIM-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
COCC1(C(=O)N(C)[C@H](C)C#N)CC1	1129420609	757866233	/nfs/dbraw/zinc/86/62/33/757866233.db2.gz	BCJWDELGQCYRIM-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H](C)CC(N)=O	1129070562	757866376	/nfs/dbraw/zinc/86/63/76/757866376.db2.gz	XFNFMSPWEQPHLL-SSDOTTSWSA-N	0	0	198.266	0.579	10	30		ACEERN
CCOC[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1128199295	757866556	/nfs/dbraw/zinc/86/65/56/757866556.db2.gz	ABOKABGGWSIHJP-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
N#CCc1cncnc1N	104633574	573100569	/nfs/dbraw/zinc/10/05/69/573100569.db2.gz	CIKWTDGDAAATHD-UHFFFAOYSA-N	0	0	134.142	0.125	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1129715745	757866804	/nfs/dbraw/zinc/86/68/04/757866804.db2.gz	NNBGWYUAOIKGJI-KYXWUPHJSA-N	0	0	193.246	0.692	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)COCC	1129009108	757866871	/nfs/dbraw/zinc/86/68/71/757866871.db2.gz	KBAUJGCKJSQUKZ-BDAKNGLRSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CC(C)(C)C(=O)N(C)CC(=O)NC	1128222412	757866928	/nfs/dbraw/zinc/86/69/28/757866928.db2.gz	QNJDDPRTWRNTSK-UHFFFAOYSA-N	0	0	198.266	0.403	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1cccnc1	1135404846	757868165	/nfs/dbraw/zinc/86/81/65/757868165.db2.gz	CAIHUVVNIMLRRR-JTQLQIEISA-N	0	0	192.218	0.957	10	30		ACEERN
C#CCNC(=O)c1cn(C)nc1Cl	1135312329	757868516	/nfs/dbraw/zinc/86/85/16/757868516.db2.gz	HOPVKCZUBBBXDV-UHFFFAOYSA-N	0	0	197.625	0.437	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H]1C#N	1135493014	757868628	/nfs/dbraw/zinc/86/86/28/757868628.db2.gz	TXIYCJZEAVDKAR-RNFRBKRXSA-N	0	0	150.181	0.448	10	30		ACEERN
COCCCNC(=O)[C@@H]1C[C@@H]1C#N	1135587682	757868638	/nfs/dbraw/zinc/86/86/38/757868638.db2.gz	BEMWKCGUAAFGBN-HTQZYQBOSA-N	0	0	182.223	0.299	10	30		ACEERN
C=CCNC(=O)c1coc(CO)c1	1135489253	757868694	/nfs/dbraw/zinc/86/86/94/757868694.db2.gz	CSHBXYWWWFNLFC-UHFFFAOYSA-N	0	0	181.191	0.688	10	30		ACEERN
C#CCNC(=O)/C=C\c1cn(C)cn1	1135315656	757868983	/nfs/dbraw/zinc/86/89/83/757868983.db2.gz	HCGOCJCPWGOTGO-PLNGDYQASA-N	0	0	189.218	0.183	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCCC1	1135492879	757869103	/nfs/dbraw/zinc/86/91/03/757869103.db2.gz	RYKIOXWJSYAKGI-HTQZYQBOSA-N	0	0	164.208	0.768	10	30		ACEERN
C#CCNC(=O)c1csc(C#N)c1	1135494826	757869280	/nfs/dbraw/zinc/86/92/80/757869280.db2.gz	KWSLVFCOBQOBJU-UHFFFAOYSA-N	0	0	190.227	0.983	10	30		ACEERN
C#CCNC(=O)c1c(C)cnn1C	1135312617	757869329	/nfs/dbraw/zinc/86/93/29/757869329.db2.gz	NYMQAJATCXOLRS-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C=CCNC(=O)c1ccnc(OC)n1	1135489800	757869531	/nfs/dbraw/zinc/86/95/31/757869531.db2.gz	OTGQPOPUAPFWKI-UHFFFAOYSA-N	0	0	193.206	0.401	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCCOC	1135606754	757869679	/nfs/dbraw/zinc/86/96/79/757869679.db2.gz	IEDIUHZPKJGSQN-BDAKNGLRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCNC(=O)CCc1cnn(C)n1	1135489399	757869753	/nfs/dbraw/zinc/86/97/53/757869753.db2.gz	HAVMXEIYUIFUNA-UHFFFAOYSA-N	0	0	194.238	0.050	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1cccnc1	1135404847	757869799	/nfs/dbraw/zinc/86/97/99/757869799.db2.gz	CAIHUVVNIMLRRR-SNVBAGLBSA-N	0	0	192.218	0.957	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cccc(O)c1	1135389082	757869915	/nfs/dbraw/zinc/86/99/15/757869915.db2.gz	LZEOOTCJWCUSMV-VIFPVBQESA-N	0	0	193.202	0.878	10	30		ACEERN
C#CCNC(=O)c1ncc(Cl)cn1	1135311922	757870009	/nfs/dbraw/zinc/87/00/09/757870009.db2.gz	AFQGLMITHGZCQN-UHFFFAOYSA-N	0	0	195.609	0.493	10	30		ACEERN
C#CCNC(=O)c1ncccc1OC	1135311914	757870280	/nfs/dbraw/zinc/87/02/80/757870280.db2.gz	ADRZIHFGWAMTRF-UHFFFAOYSA-N	0	0	190.202	0.453	10	30		ACEERN
C=CCNC(=O)c1cnn(C)c1Cl	1135489231	757870354	/nfs/dbraw/zinc/87/03/54/757870354.db2.gz	BRYRZZYTWPNHIL-UHFFFAOYSA-N	0	0	199.641	0.989	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)NC1CC1	1135598841	757870401	/nfs/dbraw/zinc/87/04/01/757870401.db2.gz	ZQRKBVQJMOONAG-UHFFFAOYSA-N	0	0	197.234	0.774	10	30		ACEERN
C#CCNC(=O)/C=C/c1cn(C)cn1	1135315657	757870615	/nfs/dbraw/zinc/87/06/15/757870615.db2.gz	HCGOCJCPWGOTGO-SNAWJCMRSA-N	0	0	189.218	0.183	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cccc(O)c1	1135389081	757870672	/nfs/dbraw/zinc/87/06/72/757870672.db2.gz	LZEOOTCJWCUSMV-SECBINFHSA-N	0	0	193.202	0.878	10	30		ACEERN
O=C(C#CC1CC1)N1CCC[C@H](O)C1	1136171375	757871221	/nfs/dbraw/zinc/87/12/21/757871221.db2.gz	MARJKLBBXKJRIK-JTQLQIEISA-N	0	0	193.246	0.383	10	30		ACEERN
CON=CC(=O)N(CCC#N)C(C)C	1136475375	757871231	/nfs/dbraw/zinc/87/12/31/757871231.db2.gz	CBOIZWHOXITBBW-UHFFFAOYSA-N	0	0	197.238	0.769	10	30		ACEERN
CC(C)C#CC(=O)N1NC(=O)C[C@H]1C	1136141661	757871275	/nfs/dbraw/zinc/87/12/75/757871275.db2.gz	HGJVXPKTCMNJFX-MRVPVSSYSA-N	0	0	194.234	0.298	10	30		ACEERN
C=CCNC(=O)/C=C/[C@H]1CCOC1	1135654044	757871339	/nfs/dbraw/zinc/87/13/39/757871339.db2.gz	WGIOLYKLRNOSMD-NWALNABHSA-N	0	0	181.235	0.881	10	30		ACEERN
CNC(=O)c1cc(C)c(C#N)cn1	1136132838	757871405	/nfs/dbraw/zinc/87/14/05/757871405.db2.gz	FHWZORCWESQITA-UHFFFAOYSA-N	0	0	175.191	0.621	10	30		ACEERN
Cn1c(=O)c2cccc(C#N)c2n1C	257940837	573105755	/nfs/dbraw/zinc/10/57/55/573105755.db2.gz	VAGRZYHJBXKTTK-UHFFFAOYSA-N	0	0	187.202	0.749	10	30		ACEERN
C[C@H]1C[C@@H]1CNC(=O)[C@@H]1C[C@@H]1C#N	1136237065	757871744	/nfs/dbraw/zinc/87/17/44/757871744.db2.gz	PPBYKJBCSYXBPM-JQCXWYLXSA-N	0	0	178.235	0.918	10	30		ACEERN
C=C(CO)C(=O)Nc1ncccc1C	1136247216	757871886	/nfs/dbraw/zinc/87/18/86/757871886.db2.gz	OMNODSHJWYHUAP-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
N#CCNC(=O)C1(C(=O)C2CC2)CC1	1136559563	757871897	/nfs/dbraw/zinc/87/18/97/757871897.db2.gz	CZGRVBOMGPFAJX-UHFFFAOYSA-N	0	0	192.218	0.385	10	30		ACEERN
CONC(=O)c1cc(C#N)[nH]c1C	1136153164	757871914	/nfs/dbraw/zinc/87/19/14/757871914.db2.gz	VTZMGNPLTPJHCF-UHFFFAOYSA-N	0	0	179.179	0.486	10	30		ACEERN
CN(CCC#N)C(=O)[C@H]([NH3+])CC1CC1	393657417	573105771	/nfs/dbraw/zinc/10/57/71/573105771.db2.gz	MEDSQTUWYKMTPL-SECBINFHSA-N	0	0	195.266	0.486	10	30		ACEERN
O=C(C#CC1CC1)Nc1nncs1	1136305485	757872039	/nfs/dbraw/zinc/87/20/39/757872039.db2.gz	QHMQSIZJRORCCR-UHFFFAOYSA-N	0	0	193.231	0.890	10	30		ACEERN
CCN(CCO)C(=O)C#CC1CC1	1136171118	757872173	/nfs/dbraw/zinc/87/21/73/757872173.db2.gz	ANFPVEPRZIWGQO-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C=CCNC(=O)/C=C/[C@@H]1CCOC1	1135654043	757872370	/nfs/dbraw/zinc/87/23/70/757872370.db2.gz	WGIOLYKLRNOSMD-CDAZIORVSA-N	0	0	181.235	0.881	10	30		ACEERN
CC(=O)[C@@H](C)/C=N/C(N)=O	104636820	573105782	/nfs/dbraw/zinc/10/57/82/573105782.db2.gz	WOIHEVLRTYZIMW-DVIQUMPHSA-N	0	0	142.158	0.361	10	30		ACEERN
C=CCNC(=O)c1ns[nH]c1=O	1135653991	757872706	/nfs/dbraw/zinc/87/27/06/757872706.db2.gz	SLUCEQYHGCAIAV-UHFFFAOYSA-N	0	0	185.208	0.160	10	30		ACEERN
CC(C)C#CC(=O)N1NC(=O)C[C@@H]1C	1136141662	757872817	/nfs/dbraw/zinc/87/28/17/757872817.db2.gz	HGJVXPKTCMNJFX-QMMMGPOBSA-N	0	0	194.234	0.298	10	30		ACEERN
CONC(=O)c1ccc(C#N)cc1F	1136153219	757872955	/nfs/dbraw/zinc/87/29/55/757872955.db2.gz	XMTJIHHVHZNRQU-UHFFFAOYSA-N	0	0	194.165	0.989	10	30		ACEERN
CCN1CC[C@@H]1C(=O)NC1(C#N)CC1	1136783900	757872997	/nfs/dbraw/zinc/87/29/97/757872997.db2.gz	XCGXVHXTEBGPTN-MRVPVSSYSA-N	0	0	193.250	0.253	10	30		ACEERN
C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@@H]1C#N	1136237066	757873021	/nfs/dbraw/zinc/87/30/21/757873021.db2.gz	PPBYKJBCSYXBPM-LURQLKTLSA-N	0	0	178.235	0.918	10	30		ACEERN
N#CCNC(=O)c1cc(F)c[nH]c1=O	1136559567	757873039	/nfs/dbraw/zinc/87/30/39/757873039.db2.gz	DCRRNMWWWKRJKQ-UHFFFAOYSA-N	0	0	195.153	0.180	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C#N)CCC	1136475655	757873174	/nfs/dbraw/zinc/87/31/74/757873174.db2.gz	MVVRIIMAGLHDHW-QMMMGPOBSA-N	0	0	182.223	0.343	10	30		ACEERN
CCC(=O)C(=O)Nc1ccnc(C)c1	1136786650	757873364	/nfs/dbraw/zinc/87/33/64/757873364.db2.gz	ICFZGHJXZNCFAZ-SECBINFHSA-N	0	0	192.218	0.297	10	30		ACEERN
COC(=O)[C@H](C)NC(=O)C#CC1CC1	1136109936	757873485	/nfs/dbraw/zinc/87/34/85/757873485.db2.gz	RDTKMXPILYHABG-ZETCQYMHSA-N	0	0	195.218	0.078	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)C1CC(=O)C1	1136475545	757873548	/nfs/dbraw/zinc/87/35/48/757873548.db2.gz	JRZBMVZMYSRBGW-QMMMGPOBSA-N	0	0	194.234	0.774	10	30		ACEERN
COCCCCNC(=O)C#CC1CC1	1136257994	757873730	/nfs/dbraw/zinc/87/37/30/757873730.db2.gz	GTHQHJMVIMMSPM-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CN(CC#N)C(=O)c1ncccc1F	1136490945	757873810	/nfs/dbraw/zinc/87/38/10/757873810.db2.gz	YIPNKCNETBSIND-UHFFFAOYSA-N	0	0	193.181	0.816	10	30		ACEERN
CNc1ccc(C(=O)NCC#N)nc1	1136559969	757873821	/nfs/dbraw/zinc/87/38/21/757873821.db2.gz	WXRKMJKCPWBXNR-UHFFFAOYSA-N	0	0	190.206	0.377	10	30		ACEERN
COCC#CC(=O)Nc1ccncc1	1135771875	757873904	/nfs/dbraw/zinc/87/39/04/757873904.db2.gz	SHZFSRYKFQALOI-UHFFFAOYSA-N	0	0	190.202	0.092	10	30		ACEERN
C=C(CO)C(=O)NCCOCC1CC1	1136732744	757874030	/nfs/dbraw/zinc/87/40/30/757874030.db2.gz	FCJNHEBZSNRMNB-UHFFFAOYSA-N	0	0	199.250	0.078	10	30		ACEERN
Cn1nccc1NC(=O)C#CC1CC1	1136475423	757874075	/nfs/dbraw/zinc/87/40/75/757874075.db2.gz	DRSYWKWKJMZOIC-UHFFFAOYSA-N	0	0	189.218	0.772	10	30		ACEERN
N#CCNC(=O)c1ncc(Cl)cn1	1136559568	757874201	/nfs/dbraw/zinc/87/42/01/757874201.db2.gz	DDDBKPWRBLCEHZ-UHFFFAOYSA-N	0	0	196.597	0.383	10	30		ACEERN
C[C@@H]1C[C@@H]1CNC(=O)[C@@H]1C[C@@H]1C#N	1136237064	757874223	/nfs/dbraw/zinc/87/42/23/757874223.db2.gz	PPBYKJBCSYXBPM-FNCVBFRFSA-N	0	0	178.235	0.918	10	30		ACEERN
C=CCNC(=O)/C=C\[C@H]1CCOC1	1135654045	757874469	/nfs/dbraw/zinc/87/44/69/757874469.db2.gz	WGIOLYKLRNOSMD-TYRPZCRBSA-N	0	0	181.235	0.881	10	30		ACEERN
C#CC(C)(C)NC(=O)C(=C)CO	1136796679	757874511	/nfs/dbraw/zinc/87/45/11/757874511.db2.gz	QPFLORNFWAQYMS-UHFFFAOYSA-N	0	0	167.208	0.063	10	30		ACEERN
CCC(=O)C(=O)Nc1ccnc(C)c1	1136786651	757874554	/nfs/dbraw/zinc/87/45/54/757874554.db2.gz	ICFZGHJXZNCFAZ-VIFPVBQESA-N	0	0	192.218	0.297	10	30		ACEERN
CCC[C@H](C#N)NC(=O)C1CC(=O)C1	1136475544	757874750	/nfs/dbraw/zinc/87/47/50/757874750.db2.gz	JRZBMVZMYSRBGW-MRVPVSSYSA-N	0	0	194.234	0.774	10	30		ACEERN
CN(CC#N)C(=O)CC1(O)CCC1	1136490475	757874846	/nfs/dbraw/zinc/87/48/46/757874846.db2.gz	FEABPQWJSBMDBO-UHFFFAOYSA-N	0	0	182.223	0.273	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C#N)CCC	1136475654	757874896	/nfs/dbraw/zinc/87/48/96/757874896.db2.gz	MVVRIIMAGLHDHW-MRVPVSSYSA-N	0	0	182.223	0.343	10	30		ACEERN
C[C@H]1C[C@H]1CNC(=O)[C@@H]1C[C@@H]1C#N	1136237067	757875163	/nfs/dbraw/zinc/87/51/63/757875163.db2.gz	PPBYKJBCSYXBPM-UYXSQOIJSA-N	0	0	178.235	0.918	10	30		ACEERN
CCN1CC[C@H]1C(=O)NC1(C#N)CC1	1136783901	757875211	/nfs/dbraw/zinc/87/52/11/757875211.db2.gz	XCGXVHXTEBGPTN-QMMMGPOBSA-N	0	0	193.250	0.253	10	30		ACEERN
C=CCNC(=O)/C=C\[C@@H]1CCOC1	1135654046	757875285	/nfs/dbraw/zinc/87/52/85/757875285.db2.gz	WGIOLYKLRNOSMD-ZBJFTSOASA-N	0	0	181.235	0.881	10	30		ACEERN
CCOCCNC(=O)C#CC1CC1	1136270815	757875349	/nfs/dbraw/zinc/87/53/49/757875349.db2.gz	HSVPHHHODVQSNZ-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C[C@H](CCO)CNC(=O)[C@@H]1C[C@@H]1C#N	1137332849	757876498	/nfs/dbraw/zinc/87/64/98/757876498.db2.gz	KDQFNOZOLQSDED-IWSPIJDZSA-N	0	0	196.250	0.281	10	30		ACEERN
CO[C@@H]1CCN(C(=O)C#CC2CC2)C1	1137200534	757876748	/nfs/dbraw/zinc/87/67/48/757876748.db2.gz	JCCMBFXSKQVJQM-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](C)CC(N)=O	1137505756	757876783	/nfs/dbraw/zinc/87/67/83/757876783.db2.gz	UEJDAAGVXPWUNX-RNFRBKRXSA-N	0	0	184.239	0.189	10	30		ACEERN
CCC(C#N)=C(N)NC#N	104636056	573105956	/nfs/dbraw/zinc/10/59/56/573105956.db2.gz	TYEFBWKHYAHXLP-YFKPBYRVSA-N	0	0	136.158	0.374	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](C)CC(N)=O	1137505755	757877706	/nfs/dbraw/zinc/87/77/06/757877706.db2.gz	UEJDAAGVXPWUNX-NKWVEPMBSA-N	0	0	184.239	0.189	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCCCF	1137450966	757877944	/nfs/dbraw/zinc/87/79/44/757877944.db2.gz	KFSDDCLJZUTWKN-QMMMGPOBSA-N	0	0	187.214	0.501	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](C)CC(N)=O	1137505757	757878174	/nfs/dbraw/zinc/87/81/74/757878174.db2.gz	UEJDAAGVXPWUNX-RQJHMYQMSA-N	0	0	184.239	0.189	10	30		ACEERN
CC(=O)CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1137582389	757878203	/nfs/dbraw/zinc/87/82/03/757878203.db2.gz	QVSQOCPZLATJBD-RKDXNWHRSA-N	0	0	194.234	0.584	10	30		ACEERN
O=C(C#CC1CC1)NCC1(CO)CC1	1137348150	757878341	/nfs/dbraw/zinc/87/83/41/757878341.db2.gz	MLQOVASSKIDYNM-UHFFFAOYSA-N	0	0	193.246	0.289	10	30		ACEERN
C#CCCCCNC(=O)C(=C)CO	1137506867	757878362	/nfs/dbraw/zinc/87/83/62/757878362.db2.gz	FZIMSMQQYFQJET-UHFFFAOYSA-N	0	0	181.235	0.455	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cn[nH]c(=O)c1	1137505210	757878607	/nfs/dbraw/zinc/87/86/07/757878607.db2.gz	FTRYCJCPPASTJV-ZCFIWIBFSA-N	0	0	193.206	0.487	10	30		ACEERN
C[C@@H](CCO)CNC(=O)[C@@H]1C[C@@H]1C#N	1137332848	757878758	/nfs/dbraw/zinc/87/87/58/757878758.db2.gz	KDQFNOZOLQSDED-DJLDLDEBSA-N	0	0	196.250	0.281	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cn[nH]c(=O)c1	1137505209	757878813	/nfs/dbraw/zinc/87/88/13/757878813.db2.gz	FTRYCJCPPASTJV-LURJTMIESA-N	0	0	193.206	0.487	10	30		ACEERN
CO[C@H]1CCN(C(=O)C#CC2CC2)C1	1137197025	757878934	/nfs/dbraw/zinc/87/89/34/757878934.db2.gz	JCCMBFXSKQVJQM-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCCCF	1137450965	757879023	/nfs/dbraw/zinc/87/90/23/757879023.db2.gz	KFSDDCLJZUTWKN-MRVPVSSYSA-N	0	0	187.214	0.501	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](C)CC(N)=O	1137505754	757879306	/nfs/dbraw/zinc/87/93/06/757879306.db2.gz	UEJDAAGVXPWUNX-BQBZGAKWSA-N	0	0	184.239	0.189	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@H](OC)C1	1138249149	757880252	/nfs/dbraw/zinc/88/02/52/757880252.db2.gz	ZYOFXVUPTJSVHT-IUCAKERBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NC[C@H](C)SC	1137733089	757880764	/nfs/dbraw/zinc/88/07/64/757880764.db2.gz	YZXDSMNWIGAISY-ZETCQYMHSA-N	0	0	189.280	0.403	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@@H](OC)C1	1138249150	757880512	/nfs/dbraw/zinc/88/05/12/757880512.db2.gz	ZYOFXVUPTJSVHT-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CCN(C)C(=O)Cc1[nH]cnc1C	1138189237	757880549	/nfs/dbraw/zinc/88/05/49/757880549.db2.gz	AWRSDVDXCXMEEF-UHFFFAOYSA-N	0	0	191.234	0.352	10	30		ACEERN
C=CC(C)(C)C(=O)NC[C@@H](C)O	1137612805	757880568	/nfs/dbraw/zinc/88/05/68/757880568.db2.gz	WCRIFSVGAJZLPL-SSDOTTSWSA-N	0	0	171.240	0.696	10	30		ACEERN
N#CCC1CN(Cc2cncnc2)C1	1137663793	757880591	/nfs/dbraw/zinc/88/05/91/757880591.db2.gz	MNZYJSYHACXMEZ-UHFFFAOYSA-N	0	0	188.234	0.822	10	30		ACEERN
CC(C)(CO)NC(=O)C#CC1CC1	1138012561	757880604	/nfs/dbraw/zinc/88/06/04/757880604.db2.gz	QPIUPHZLTDZOQC-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
Cc1cc(CC(=O)N[C@@H](C)C#N)on1	1138236063	757880683	/nfs/dbraw/zinc/88/06/83/757880683.db2.gz	YCRHXCGMZBJCDU-ZETCQYMHSA-N	0	0	193.206	0.554	10	30		ACEERN
CCN1CC[C@H]1C(=O)N[C@@H](C)C#N	1138235142	757880716	/nfs/dbraw/zinc/88/07/16/757880716.db2.gz	CMTMGMMKFBYKDK-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cncnc1	1137671480	757880742	/nfs/dbraw/zinc/88/07/42/757880742.db2.gz	NELRKNNJTCMSLX-MRVPVSSYSA-N	0	0	176.223	0.820	10	30		ACEERN
CC#CCNC(=O)c1nn(C)cc1C	1137919257	757880939	/nfs/dbraw/zinc/88/09/39/757880939.db2.gz	GHLQFOBMUSACFV-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
CCN1CC[C@@H]1C(=O)N[C@@H](C)C#N	1138235141	757881565	/nfs/dbraw/zinc/88/15/65/757881565.db2.gz	CMTMGMMKFBYKDK-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@H](OC)C1	1138249147	757881841	/nfs/dbraw/zinc/88/18/41/757881841.db2.gz	ZYOFXVUPTJSVHT-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CCC=CO1	1138255093	757881874	/nfs/dbraw/zinc/88/18/74/757881874.db2.gz	UVBCZXFUYOIZFV-VIFPVBQESA-N	0	0	197.234	0.344	10	30		ACEERN
C=C(CO)C(=O)N1CC2CCC1CC2	1137901191	757882414	/nfs/dbraw/zinc/88/24/14/757882414.db2.gz	HVLHFICTWJJTBC-UHFFFAOYSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C(CO)C(=O)N[C@H](COC)C1CC1	1137721811	757882476	/nfs/dbraw/zinc/88/24/76/757882476.db2.gz	MUYOOLYMPVEGEI-SECBINFHSA-N	0	0	199.250	0.076	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cncnc1	1137671481	757882508	/nfs/dbraw/zinc/88/25/08/757882508.db2.gz	NELRKNNJTCMSLX-QMMMGPOBSA-N	0	0	176.223	0.820	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H](C)SC	1137733088	757882514	/nfs/dbraw/zinc/88/25/14/757882514.db2.gz	YZXDSMNWIGAISY-SSDOTTSWSA-N	0	0	189.280	0.403	10	30		ACEERN
O=C(C#CC1CC1)N1CCC[C@@H]1CO	1138013049	757882606	/nfs/dbraw/zinc/88/26/06/757882606.db2.gz	BXTGGBLBRNOBHV-SNVBAGLBSA-N	0	0	193.246	0.383	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)c1ccc[nH]1	1138004966	757882680	/nfs/dbraw/zinc/88/26/80/757882680.db2.gz	WASLHUWXOOZJLV-QMMMGPOBSA-N	0	0	194.234	0.740	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@@H](OC)C1	1138249148	757882822	/nfs/dbraw/zinc/88/28/22/757882822.db2.gz	ZYOFXVUPTJSVHT-DTWKUNHWSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CCC=CO1	1138255092	757882939	/nfs/dbraw/zinc/88/29/39/757882939.db2.gz	UVBCZXFUYOIZFV-SECBINFHSA-N	0	0	197.234	0.344	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](COC)C1CC1	1137721812	757883028	/nfs/dbraw/zinc/88/30/28/757883028.db2.gz	MUYOOLYMPVEGEI-VIFPVBQESA-N	0	0	199.250	0.076	10	30		ACEERN
N#C[C@@H]1CCCN1Cc1cncnc1	1137663608	757883105	/nfs/dbraw/zinc/88/31/05/757883105.db2.gz	GJXIWJHLKHKGLW-JTQLQIEISA-N	0	0	188.234	0.965	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)c1ccc[nH]1	1138004965	757883260	/nfs/dbraw/zinc/88/32/60/757883260.db2.gz	WASLHUWXOOZJLV-MRVPVSSYSA-N	0	0	194.234	0.740	10	30		ACEERN
N#CC1CN(Cc2cncnc2)C1	1137663661	757883584	/nfs/dbraw/zinc/88/35/84/757883584.db2.gz	JGLLYZCBKPYEOI-UHFFFAOYSA-N	0	0	174.207	0.432	10	30		ACEERN
CCOCCONC(=O)[C@@H]1C[C@@H]1C#N	1138353545	757885125	/nfs/dbraw/zinc/88/51/25/757885125.db2.gz	SIDJTBVFAHVWGA-HTQZYQBOSA-N	0	0	198.222	0.230	10	30		ACEERN
CN(CCC#N)Cc1n[nH]c(=O)s1	308264274	573109512	/nfs/dbraw/zinc/10/95/12/573109512.db2.gz	OIRYMLMVINEJSX-UHFFFAOYSA-N	0	0	198.251	0.177	10	30		ACEERN
C#CCN(C)Cc1nc(C)c[nH]1	1138939580	757885421	/nfs/dbraw/zinc/88/54/21/757885421.db2.gz	PGPUNAJVMOHUQL-UHFFFAOYSA-N	0	0	163.224	0.783	10	30		ACEERN
O/N=C/[C@@H]1CCCOC1	82582048	573109566	/nfs/dbraw/zinc/10/95/66/573109566.db2.gz	QHOZQEOVVBCRLE-PDKRUMACSA-N	0	0	129.159	0.873	10	30		ACEERN
CC(C)(C)C#CC(=O)NOCCO	1138491335	757887257	/nfs/dbraw/zinc/88/72/57/757887257.db2.gz	YPDZGMJXTJPPOW-UHFFFAOYSA-N	0	0	185.223	0.076	10	30		ACEERN
CCC[C@@H]1OC[C@@H](C=O)O1	238279380	573109580	/nfs/dbraw/zinc/10/95/80/573109580.db2.gz	KKQNQDDEBKEOJG-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
C=C(CO)C(=O)N1CC2(CCCC2)C1	1138551395	757887500	/nfs/dbraw/zinc/88/75/00/757887500.db2.gz	DLPWPIOQXFFDDS-UHFFFAOYSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CCCCC(=O)N[C@@H](C)[C@@H](C)O	308262295	573109601	/nfs/dbraw/zinc/10/96/01/573109601.db2.gz	NWSPHGBYYSOZRU-DTWKUNHWSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C1C[C@@]1(CO)C(=O)OCC	238286532	573112390	/nfs/dbraw/zinc/11/23/90/573112390.db2.gz	GFXLBRCPTKWZQC-QMMMGPOBSA-N	0	0	156.181	0.488	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1CCCOC1	82581535	573112404	/nfs/dbraw/zinc/11/24/04/573112404.db2.gz	NQEPILMFYZXKKF-VHSXEESVSA-N	0	0	178.235	0.528	10	30		ACEERN
C=C1CC(C#N)(CO)C1	114741900	573112447	/nfs/dbraw/zinc/11/24/47/573112447.db2.gz	PFWZWKSILPMVKX-UHFFFAOYSA-N	0	0	123.155	0.839	10	30		ACEERN
CC1(C#N)CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1139616731	757890645	/nfs/dbraw/zinc/89/06/45/757890645.db2.gz	FTHXXKFFRXDMAJ-HTQZYQBOSA-N	0	0	189.218	0.518	10	30		ACEERN
C#CCN(C)Cc1ccnnc1	1139983417	757893549	/nfs/dbraw/zinc/89/35/49/757893549.db2.gz	DKTXFUOPPRPOHT-UHFFFAOYSA-N	0	0	161.208	0.542	10	30		ACEERN
CCO/C=C\C(=O)NCCC#N	1139420721	757891115	/nfs/dbraw/zinc/89/11/15/757891115.db2.gz	XSUHYQGAHGRHKH-DAXSKMNVSA-N	0	0	168.196	0.566	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCCCCO	1139562897	757891310	/nfs/dbraw/zinc/89/13/10/757891310.db2.gz	FPZBYMABQPSDMI-HTQZYQBOSA-N	0	0	182.223	0.035	10	30		ACEERN
C=C[C@H](C)N(C)Cc1nnnn1C	308264466	573112557	/nfs/dbraw/zinc/11/25/57/573112557.db2.gz	PCAOEUPZSAIVTR-ZETCQYMHSA-N	0	0	181.243	0.216	10	30		ACEERN
N#CCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1139419976	757891945	/nfs/dbraw/zinc/89/19/45/757891945.db2.gz	MHWBGRSUVANYSE-HLTSFMKQSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H](C#N)CC(=O)N[C@@H](C)CCO	308264444	573112574	/nfs/dbraw/zinc/11/25/74/573112574.db2.gz	PBJKXPILVTZMCP-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
O=C(C#CC1CC1)NCCCCO	1139556005	757892201	/nfs/dbraw/zinc/89/22/01/757892201.db2.gz	JYSPEWORISLVFO-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
CCO/C=C/C(=O)NCCC#N	1139420722	757892212	/nfs/dbraw/zinc/89/22/12/757892212.db2.gz	XSUHYQGAHGRHKH-QPJJXVBHSA-N	0	0	168.196	0.566	10	30		ACEERN
CN(CCC#N)Cc1ccnnc1	1139980556	757893150	/nfs/dbraw/zinc/89/31/50/757893150.db2.gz	SKKNQEBPPJXUQZ-UHFFFAOYSA-N	0	0	176.223	0.822	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ccnnc1	1139986166	757894108	/nfs/dbraw/zinc/89/41/08/757894108.db2.gz	BMJWHOACTHNVIK-MRVPVSSYSA-N	0	0	176.223	0.820	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NC[C@@H](O)C(F)F	308264508	573112668	/nfs/dbraw/zinc/11/26/68/573112668.db2.gz	PDTYIUPZYNIZNT-FSDSQADBSA-N	0	0	192.209	0.750	10	30		ACEERN
COc1nccc([N+](=O)[O-])c1C#N	307025438	573112673	/nfs/dbraw/zinc/11/26/73/573112673.db2.gz	XCLQNGPNCFJEGE-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
CN(CC=O)Cc1cnsn1	714629236	573112679	/nfs/dbraw/zinc/11/26/79/573112679.db2.gz	BRKSZFYZFBWZIK-UHFFFAOYSA-N	0	0	171.225	0.169	10	30		ACEERN
N#CC1CN(Cc2ccnnc2)C1	1139980100	757895308	/nfs/dbraw/zinc/89/53/08/757895308.db2.gz	IORNFFWPXFXOAJ-UHFFFAOYSA-N	0	0	174.207	0.432	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ccnnc1	1139986167	757895448	/nfs/dbraw/zinc/89/54/48/757895448.db2.gz	BMJWHOACTHNVIK-QMMMGPOBSA-N	0	0	176.223	0.820	10	30		ACEERN
CN(CC#N)Cc1ccnnc1	1139983341	757895744	/nfs/dbraw/zinc/89/57/44/757895744.db2.gz	ATXHXDHNMSWNPE-UHFFFAOYSA-N	0	0	162.196	0.432	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@H]1CCOC1	308261996	573113690	/nfs/dbraw/zinc/11/36/90/573113690.db2.gz	NUDKMDJWWSQXKH-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
N#CCC1CN(Cc2ccncn2)C1	1140347167	757897726	/nfs/dbraw/zinc/89/77/26/757897726.db2.gz	YSJONWGDDNQQFV-UHFFFAOYSA-N	0	0	188.234	0.822	10	30		ACEERN
CC#CC(=O)N1CCCOC1	1140411070	757897998	/nfs/dbraw/zinc/89/79/98/757897998.db2.gz	RTVUGIQMJYVTCU-UHFFFAOYSA-N	0	0	153.181	0.216	10	30		ACEERN
CCOC(=O)[C@]1(C)C[C@@](C)(C#N)CN1	238285511	573113721	/nfs/dbraw/zinc/11/37/21/573113721.db2.gz	DOXPQDQATYERBC-UWVGGRQHSA-N	0	0	196.250	0.831	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCCOC1	1140410770	757899840	/nfs/dbraw/zinc/89/98/40/757899840.db2.gz	JOUBSMOEVGCOMW-HTQZYQBOSA-N	0	0	180.207	0.352	10	30		ACEERN
C=C(CO)C(=O)NC(C)(C)C(F)F	1140050870	757900683	/nfs/dbraw/zinc/90/06/83/757900683.db2.gz	ZLEKOFXPJRKKQW-UHFFFAOYSA-N	0	0	193.193	0.695	10	30		ACEERN
C#C[C@H](C)OC(=O)Cn1cccn1	308267964	573117737	/nfs/dbraw/zinc/11/77/37/573117737.db2.gz	QSYARDISRGUTRB-QMMMGPOBSA-N	0	0	178.191	0.448	10	30		ACEERN
COCC(C)=NNCC(C)(C)CO	308273823	573117755	/nfs/dbraw/zinc/11/77/55/573117755.db2.gz	UKNNSPMTJQKUJJ-UHFFFAOYSA-N	0	0	188.271	0.617	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)C(C#N)C#N	88329562	573117767	/nfs/dbraw/zinc/11/77/67/573117767.db2.gz	SWXWACUFINWGDG-CAHLUQPWSA-N	0	0	148.165	0.875	10	30		ACEERN
COc1cc(C#N)cnc1[N+](=O)[O-]	307025338	573117808	/nfs/dbraw/zinc/11/78/08/573117808.db2.gz	GYYULDSZZBQHNJ-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
CC#CCOC(=O)[C@@H](CO)C(C)C	308266453	573117839	/nfs/dbraw/zinc/11/78/39/573117839.db2.gz	PURVRRVUSZXHOE-VIFPVBQESA-N	0	0	184.235	0.817	10	30		ACEERN
CN[C@@H](C#N)CCN1CC[C@H](F)C1	689881350	573117858	/nfs/dbraw/zinc/11/78/58/573117858.db2.gz	CLKRFFLPADYBPE-DTWKUNHWSA-N	0	0	185.246	0.532	10	30		ACEERN
Cc1cc(=O)n(CCC#N)c(C)n1	82599021	573120507	/nfs/dbraw/zinc/12/05/07/573120507.db2.gz	LJSKDQNCYOQBKQ-UHFFFAOYSA-N	0	0	177.207	0.774	10	30		ACEERN
C[C@H](C#N)N1C[C@@H](CO)CC[C@H]1C	688715529	573121635	/nfs/dbraw/zinc/12/16/35/573121635.db2.gz	FKZGXGRINDIPAN-BBBLOLIVSA-N	0	0	182.267	0.991	10	30		ACEERN
N#CCCCCC(N)[NH3+]	104648294	573121649	/nfs/dbraw/zinc/12/16/49/573121649.db2.gz	JPHWOQCURLNAHY-UHFFFAOYSA-N	0	0	127.191	0.314	10	30		ACEERN
COC[C@H](C)C=NN1CCCC1=O	308274341	573121670	/nfs/dbraw/zinc/12/16/70/573121670.db2.gz	URRCTQRCQFSJAQ-MRVPVSSYSA-N	0	0	184.239	0.877	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cnns1	88442159	573121683	/nfs/dbraw/zinc/12/16/83/573121683.db2.gz	PGIZYOVQBWGIAB-YFKPBYRVSA-N	0	0	196.235	0.522	10	30		ACEERN
C[C@H]1CC[C@@H](CO)CN1[C@H](C)C#N	688715532	573121690	/nfs/dbraw/zinc/12/16/90/573121690.db2.gz	FKZGXGRINDIPAN-IVZWLZJFSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cnns1	88442160	573121847	/nfs/dbraw/zinc/12/18/47/573121847.db2.gz	PGIZYOVQBWGIAB-RXMQYKEDSA-N	0	0	196.235	0.522	10	30		ACEERN
C#C[C@@H](COC)NC(=O)NC1CC1	308268987	573121857	/nfs/dbraw/zinc/12/18/57/573121857.db2.gz	QZXXEHDRGKHVSD-ZETCQYMHSA-N	0	0	182.223	0.096	10	30		ACEERN
C=C(C)CNN=Cc1cnnn1C	308270061	573125484	/nfs/dbraw/zinc/12/54/84/573125484.db2.gz	RMUNEYGFOJTZMG-UHFFFAOYSA-N	0	0	179.227	0.315	10	30		ACEERN
C=C(CC)[C@@H](N)C#N	104652991	573125508	/nfs/dbraw/zinc/12/55/08/573125508.db2.gz	FJAQQQDAQRGHQF-LURJTMIESA-N	0	0	110.160	0.803	10	30		ACEERN
CC/C(=N\C#N)NC#N	238280442	573125529	/nfs/dbraw/zinc/12/55/29/573125529.db2.gz	WKRJGYNDNYPEFJ-UHFFFAOYSA-N	0	0	122.131	0.347	10	30		ACEERN
C#C[C@@](C)(O)[C@](C)(CC)CO	238281473	573128386	/nfs/dbraw/zinc/12/83/86/573128386.db2.gz	YNFQQSBITZFVGI-RKDXNWHRSA-N	0	0	156.225	0.779	10	30		ACEERN
C(=NO[C@H]1CCOC1)c1ncc[nH]1	308272443	573128435	/nfs/dbraw/zinc/12/84/35/573128435.db2.gz	SVOCRLYTGXZOTL-ZETCQYMHSA-N	0	0	181.195	0.549	10	30		ACEERN
C=CCCC(=O)N[C@H](C#N)COC	308277510	573128443	/nfs/dbraw/zinc/12/84/43/573128443.db2.gz	WHMQAUOESBYMMD-MRVPVSSYSA-N	0	0	182.223	0.607	10	30		ACEERN
CC[C@@](C)(O)[C@@](C)(O)C#C/C=C/CO	238298953	573134851	/nfs/dbraw/zinc/13/48/51/573134851.db2.gz	WQCXWJRPKCEFBU-HQVCXTMKSA-N	0	0	198.262	0.450	10	30		ACEERN
COCn1cc(C#N)ccc1=O	306540675	573134859	/nfs/dbraw/zinc/13/48/59/573134859.db2.gz	WORICXDLWLMJTC-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
O=C[C@H](O)CCc1ccccc1O	257956483	573139421	/nfs/dbraw/zinc/13/94/21/573139421.db2.gz	WXFHJZTXRTVYTM-SECBINFHSA-N	0	0	180.203	0.885	10	30		ACEERN
C#C[C@@](C)(O)C(F)(F)F	114960297	573146644	/nfs/dbraw/zinc/14/66/44/573146644.db2.gz	UTBLHEIETFFHJJ-SCSAIBSYSA-N	0	0	138.088	0.933	10	30		ACEERN
C=CCONC(=O)c1coc(CO)c1	1140880151	757924889	/nfs/dbraw/zinc/92/48/89/757924889.db2.gz	ZDUQRVSKDMSBLX-UHFFFAOYSA-N	0	0	197.190	0.619	10	30		ACEERN
C=CCONC(=O)C[C@H]1CCOC1	1140879577	757925482	/nfs/dbraw/zinc/92/54/82/757925482.db2.gz	JJBJMHDHFZAPSA-MRVPVSSYSA-N	0	0	185.223	0.647	10	30		ACEERN
C=CCONC(=O)c1coc(C=O)c1	1140879915	757925830	/nfs/dbraw/zinc/92/58/30/757925830.db2.gz	UAJZJZLAICGTBH-UHFFFAOYSA-N	0	0	195.174	0.940	10	30		ACEERN
C=CCCC(=O)N1CCC[C@@H]1C(N)=O	1140787811	757927219	/nfs/dbraw/zinc/92/72/19/757927219.db2.gz	IDWRYTWARKGNEP-MRVPVSSYSA-N	0	0	196.250	0.429	10	30		ACEERN
C=CCONC(=O)c1c(C)cnn1C	1140879357	757927830	/nfs/dbraw/zinc/92/78/30/757927830.db2.gz	CNXRKSUMUMZAGE-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
N#C[C@@H]1CCSC[C@H]1O	258539356	573146889	/nfs/dbraw/zinc/14/68/89/573146889.db2.gz	OJPATEHDCXQMJA-NTSWFWBYSA-N	0	0	143.211	0.624	10	30		ACEERN
C=CCONC(=O)c1coc(C#N)c1	1140885779	757930110	/nfs/dbraw/zinc/93/01/10/757930110.db2.gz	WFEIBSWKZVPJSV-UHFFFAOYSA-N	0	0	192.174	0.999	10	30		ACEERN
C=CCN[C@H](C#N)c1cnn(C)n1	308288364	573148192	/nfs/dbraw/zinc/14/81/92/573148192.db2.gz	BJVNSSFKMUHGBR-SSDOTTSWSA-N	0	0	177.211	0.155	10	30		ACEERN
C=CCONC(=O)c1cn(C)nc1C	1140879997	757932253	/nfs/dbraw/zinc/93/22/53/757932253.db2.gz	VMYSMQFWBRYJTP-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C=CCONC(=O)c1ccncn1	1140880027	757932377	/nfs/dbraw/zinc/93/23/77/757932377.db2.gz	VXXMPRIRNRHRQC-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C[C@H]1[C@@H](O)CCN1C(=O)C#CC1CC1	1140865613	757934903	/nfs/dbraw/zinc/93/49/03/757934903.db2.gz	LOGTZRXODJZIDH-WPRPVWTQSA-N	0	0	193.246	0.382	10	30		ACEERN
CC(C)C#CC(=O)N1CC[C@H](O)[C@@H]1C	1140865579	757937392	/nfs/dbraw/zinc/93/73/92/757937392.db2.gz	KIJVUQWZQGLHOO-UWVGGRQHSA-N	0	0	195.262	0.628	10	30		ACEERN
CN(C(=O)CCC=O)[C@H]1CCOC1	308503929	573148398	/nfs/dbraw/zinc/14/83/98/573148398.db2.gz	YFAKEVKCVVFKRS-QMMMGPOBSA-N	0	0	185.223	0.213	10	30		ACEERN
CC[C@H](C=O)[C@@H](O)C(C)=O	238291061	573148400	/nfs/dbraw/zinc/14/84/00/573148400.db2.gz	QHCCTJWUHFBXDF-RQJHMYQMSA-N	0	0	144.170	0.161	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)CNC(C)=O	308282173	573152601	/nfs/dbraw/zinc/15/26/01/573152601.db2.gz	XJMVJBBYADHXFI-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
C#C[C@@H](COC)NCc1cc[nH]n1	308282448	573153815	/nfs/dbraw/zinc/15/38/15/573153815.db2.gz	YLLPJUBKUVYYRO-QMMMGPOBSA-N	0	0	179.223	0.148	10	30		ACEERN
OCC#C[C@@H](O)CCc1ccccc1	223907466	573153889	/nfs/dbraw/zinc/15/38/89/573153889.db2.gz	JRTUBHNEOUTQIN-GFCCVEGCSA-N	0	0	190.242	0.976	10	30		ACEERN
CCCCN1CCNC[C@H]1C#N	85804007	573157016	/nfs/dbraw/zinc/15/70/16/573157016.db2.gz	UEDAJLRHFZKWKK-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
C=C(C)CN1CCNC[C@H]1C#N	85804296	573157041	/nfs/dbraw/zinc/15/70/41/573157041.db2.gz	JZCJLWSNACOGRO-SECBINFHSA-N	0	0	165.240	0.360	10	30		ACEERN
N#C[C@@H]1CNCCN1CC1CCC1	85804154	573157083	/nfs/dbraw/zinc/15/70/83/573157083.db2.gz	BBMVVKQZKCXUBL-SNVBAGLBSA-N	0	0	179.267	0.584	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)N(C)C	82687030	573157118	/nfs/dbraw/zinc/15/71/18/573157118.db2.gz	RAYKKBTZKOUHAX-SSDOTTSWSA-N	0	0	169.228	0.806	10	30		ACEERN
C/C=C/CN1CCNC[C@@H]1C#N	85804076	573157158	/nfs/dbraw/zinc/15/71/58/573157158.db2.gz	QCOJSVWCMKJUNJ-HPOULIHZSA-N	0	0	165.240	0.360	10	30		ACEERN
CC[C@H](C#N)N1CCNC[C@@H]1C#N	85804204	573157244	/nfs/dbraw/zinc/15/72/44/573157244.db2.gz	HJIBNNCTLPUQHA-BDAKNGLRSA-N	0	0	178.239	0.086	10	30		ACEERN
COCCCCN=NC[C@H](C)CO	308506939	573157278	/nfs/dbraw/zinc/15/72/78/573157278.db2.gz	ZSQCTYUWGVKEOR-VIFPVBQESA-N	0	0	188.271	0.617	10	30		ACEERN
N#CC[C@H](N)c1ccc(O)cn1	104671674	573158578	/nfs/dbraw/zinc/15/85/78/573158578.db2.gz	DTYAREBCFHNNTL-ZETCQYMHSA-N	0	0	163.180	0.701	10	30		ACEERN
N#C[C@@H]1CNCCN1CCC1CC1	85805545	573160042	/nfs/dbraw/zinc/16/00/42/573160042.db2.gz	FULUXZOGWISZES-SNVBAGLBSA-N	0	0	179.267	0.584	10	30		ACEERN
Cn1nc2c(c1[C@@H](O)C=O)CCC2	642855935	573160054	/nfs/dbraw/zinc/16/00/54/573160054.db2.gz	KMLNRTVVDNBRDB-QMMMGPOBSA-N	0	0	180.207	0.141	10	30		ACEERN
CCOC(=O)/C=C/[C@H]1C[C@@H]1C=O	215089994	573162764	/nfs/dbraw/zinc/16/27/64/573162764.db2.gz	CIARHMCZGOSKCN-XMYQNILUSA-N	0	0	168.192	0.941	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CCC=O)O1	257954729	573162770	/nfs/dbraw/zinc/16/27/70/573162770.db2.gz	WUUDADGEUZUDCG-MRVPVSSYSA-N	0	0	185.223	0.764	10	30		ACEERN
CC(C)N1C(=O)CCN1CC=O	258560188	573162816	/nfs/dbraw/zinc/16/28/16/573162816.db2.gz	QLXNWDYIJSTDDG-UHFFFAOYSA-N	0	0	170.212	0.043	10	30		ACEERN
CC[C@@](C)(O)C#CCCO	238297414	573162845	/nfs/dbraw/zinc/16/28/45/573162845.db2.gz	HJKKHGBTEFLDKT-MRVPVSSYSA-N	0	0	142.198	0.533	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CCC=O)O1	257954730	573162872	/nfs/dbraw/zinc/16/28/72/573162872.db2.gz	WUUDADGEUZUDCG-QMMMGPOBSA-N	0	0	185.223	0.764	10	30		ACEERN
CC(C)C(=O)[C@@H](O)C=O	115070003	573163916	/nfs/dbraw/zinc/16/39/16/573163916.db2.gz	MJJYBIKJATXOSF-YFKPBYRVSA-N	0	0	130.143	0.398	10	30		ACEERN
N#CC[C@H](N)c1ccc(N)cn1	104673328	573163942	/nfs/dbraw/zinc/16/39/42/573163942.db2.gz	PEJJFYSUPPGRMC-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
CC(C)C(=O)[C@H](O)C=O	115070005	573163949	/nfs/dbraw/zinc/16/39/49/573163949.db2.gz	MJJYBIKJATXOSF-RXMQYKEDSA-N	0	0	130.143	0.398	10	30		ACEERN
C[C@H](F)CC=O	115071931	573164026	/nfs/dbraw/zinc/16/40/26/573164026.db2.gz	HIVQUNZRZVIVAF-BYPYZUCNSA-N	0	0	90.097	0.933	10	30		ACEERN
Cc1nc2c([nH]1)CN(C)[C@H]2C#N	259602293	573164049	/nfs/dbraw/zinc/16/40/49/573164049.db2.gz	CYCWLZQMBOQZIH-ZETCQYMHSA-N	0	0	162.196	0.728	10	30		ACEERN
CC[C@@](C)(O)C(N)=CC(C)=O	238297762	573166338	/nfs/dbraw/zinc/16/63/38/573166338.db2.gz	ZIFAHTTUAMNMOT-GRKOMRHMSA-N	0	0	157.213	0.579	10	30		ACEERN
CCOC(=O)c1[nH]cc(C#N)c1C#N	238296430	573166383	/nfs/dbraw/zinc/16/63/83/573166383.db2.gz	BFGNDMRUOXGRGQ-UHFFFAOYSA-N	0	0	189.174	0.935	10	30		ACEERN
CC[C@@](C)(O)C#CC#CCCO	238297271	573166447	/nfs/dbraw/zinc/16/64/47/573166447.db2.gz	VNUQFJXACMWADN-SNVBAGLBSA-N	0	0	166.220	0.537	10	30		ACEERN
CCC(=O)N1CCCC[C@H]1/C(N)=N/O	82730299	573166459	/nfs/dbraw/zinc/16/64/59/573166459.db2.gz	XZBPZACPVQUECE-ZETCQYMHSA-N	0	0	199.254	0.524	10	30		ACEERN
CN1CCCc2[nH]nc(C#N)c21	259602277	573166477	/nfs/dbraw/zinc/16/64/77/573166477.db2.gz	CXJRMXPEDCPMGZ-UHFFFAOYSA-N	0	0	162.196	0.664	10	30		ACEERN
N#CCC(=O)N[C@H]1CCn2ccnc21	1141290358	757979681	/nfs/dbraw/zinc/97/96/81/757979681.db2.gz	HTUJJKUGAVAONO-ZETCQYMHSA-N	0	0	190.206	0.358	10	30		ACEERN
C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C#N)CCO1	1141236972	757979916	/nfs/dbraw/zinc/97/99/16/757979916.db2.gz	OYNOLYULVOQDQT-IWSPIJDZSA-N	0	0	194.234	0.393	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)NC	1141365326	757980123	/nfs/dbraw/zinc/98/01/23/757980123.db2.gz	YWSMRMVXTFXMBX-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C=C(CO)C(=O)N(C)CCCC	1141408739	757980440	/nfs/dbraw/zinc/98/04/40/757980440.db2.gz	SRCGREVIPFWESR-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
CC#CC(=O)N1CC[C@@](C)(COC)C1	1141281495	757980534	/nfs/dbraw/zinc/98/05/34/757980534.db2.gz	ZWVDUUDWTAWNKP-LLVKDONJSA-N	0	0	195.262	0.895	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H](C)CC(N)=O	1141204131	757980745	/nfs/dbraw/zinc/98/07/45/757980745.db2.gz	NXTRAQZQSJSKDA-QMMMGPOBSA-N	0	0	198.266	0.580	10	30		ACEERN
C=C=CCNC(=O)C#CC	1141382524	757981537	/nfs/dbraw/zinc/98/15/37/757981537.db2.gz	YZYKEVDHBDSEAI-UHFFFAOYSA-N	0	0	135.166	0.467	10	30		ACEERN
CC[C@@H](C#N)N[C@H]1CCC(=O)N(C)C1	82756842	573169521	/nfs/dbraw/zinc/16/95/21/573169521.db2.gz	DBKHJGGGVIMEQX-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](F)C1	1141258644	757982449	/nfs/dbraw/zinc/98/24/49/757982449.db2.gz	STDFNXJUMUMGFD-SSDOTTSWSA-N	0	0	155.172	0.580	10	30		ACEERN
CC(C)COc1n[nH]c(N)c1C#N	19256324	573169552	/nfs/dbraw/zinc/16/95/52/573169552.db2.gz	PIRVGNQFNLFSMW-UHFFFAOYSA-N	0	0	180.211	0.898	10	30		ACEERN
C[C@H]1CN(C(=O)[C@@H]2C[C@@H]2C#N)CCO1	1141236971	757982837	/nfs/dbraw/zinc/98/28/37/757982837.db2.gz	OYNOLYULVOQDQT-DJLDLDEBSA-N	0	0	194.234	0.393	10	30		ACEERN
CC#CC(=O)N1CC[C@](C)(COC)C1	1141281496	757982943	/nfs/dbraw/zinc/98/29/43/757982943.db2.gz	ZWVDUUDWTAWNKP-NSHDSACASA-N	0	0	195.262	0.895	10	30		ACEERN
C=C[C@@H]1OCCC[C@H]1NC(=O)CC#N	1141168235	757984533	/nfs/dbraw/zinc/98/45/33/757984533.db2.gz	LHARKOBFRNTTGU-BDAKNGLRSA-N	0	0	194.234	0.750	10	30		ACEERN
C=CCCC(=O)N(C)C(C)(C)C(N)=O	1141403560	757984784	/nfs/dbraw/zinc/98/47/84/757984784.db2.gz	VYPHWCFYZWQQNP-UHFFFAOYSA-N	0	0	198.266	0.675	10	30		ACEERN
C=C(C)CCNC(=O)[C@H](C)CC(N)=O	1141204130	757985510	/nfs/dbraw/zinc/98/55/10/757985510.db2.gz	NXTRAQZQSJSKDA-MRVPVSSYSA-N	0	0	198.266	0.580	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC(=O)CC1	1141356904	757985968	/nfs/dbraw/zinc/98/59/68/757985968.db2.gz	WRAKLVSGQCBTGK-VXNVDRBHSA-N	0	0	192.218	0.338	10	30		ACEERN
CONC(=O)c1cc(C)c(C#N)cn1	1141423362	757987076	/nfs/dbraw/zinc/98/70/76/757987076.db2.gz	VHPOCFUTDFXWEW-UHFFFAOYSA-N	0	0	191.190	0.553	10	30		ACEERN
CONC(=O)c1coc(C#N)c1	1141423386	757987126	/nfs/dbraw/zinc/98/71/26/757987126.db2.gz	VZBKNKMKIPNKDT-UHFFFAOYSA-N	0	0	166.136	0.442	10	30		ACEERN
C=C(CO)C(=O)N(CC)CCC	1141250979	757987412	/nfs/dbraw/zinc/98/74/12/757987412.db2.gz	QWZDLXSWXTUMLI-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
COCC#CC(=O)Nc1ccccn1	1141298740	757987716	/nfs/dbraw/zinc/98/77/16/757987716.db2.gz	FFBNNRVVICEGOT-UHFFFAOYSA-N	0	0	190.202	0.670	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCn2ccnc21	1141290357	757988200	/nfs/dbraw/zinc/98/82/00/757988200.db2.gz	HTUJJKUGAVAONO-SSDOTTSWSA-N	0	0	190.206	0.358	10	30		ACEERN
CC(=O)[C@H]1C[C@@H]1CC=O	222858245	573177370	/nfs/dbraw/zinc/17/73/70/573177370.db2.gz	VIBDJGJIWKAVFH-NKWVEPMBSA-N	0	0	126.155	0.801	10	30		ACEERN
N#CC[C@]1(O)CCOC1	85877958	573177390	/nfs/dbraw/zinc/17/73/90/573177390.db2.gz	LUZZIWWSRQPFMS-LURJTMIESA-N	0	0	127.143	0.051	10	30		ACEERN
CNC(=O)c1coc(C#N)c1	1141365192	757990352	/nfs/dbraw/zinc/99/03/52/757990352.db2.gz	RXYYWFRTIPYIKK-UHFFFAOYSA-N	0	0	150.137	0.511	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)C/C=C\C=C	1141593092	757991603	/nfs/dbraw/zinc/99/16/03/757991603.db2.gz	BCXAZDIJLWVNGM-OMMCCPJFSA-N	0	0	193.246	0.619	10	30		ACEERN
C=C(CO)C(=O)Nc1cc(C)ccn1	1141702890	757992665	/nfs/dbraw/zinc/99/26/65/757992665.db2.gz	ZYYUCZWSSBJTKP-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
C#CC[C@H](CO)NC(=O)C/C=C/C=C	1141593091	757992728	/nfs/dbraw/zinc/99/27/28/757992728.db2.gz	BCXAZDIJLWVNGM-BRAIEQGRSA-N	0	0	193.246	0.619	10	30		ACEERN
C[C@H](O)CNC(=O)C#CC(C)(C)C	1141478420	757992749	/nfs/dbraw/zinc/99/27/49/757992749.db2.gz	ZPGVHEVYCICKPT-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCONC[C@@H](C)COC	393616973	573182964	/nfs/dbraw/zinc/18/29/64/573182964.db2.gz	LUSJHWLALIBGSM-MRVPVSSYSA-N	0	0	157.213	0.423	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CC[C@@H](C)O1	1141904632	757992849	/nfs/dbraw/zinc/99/28/49/757992849.db2.gz	XKGANQNLXFHGFT-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
COC(=O)[C@H](O)[C@@]1(C#N)CC1(C)C	642861931	573182999	/nfs/dbraw/zinc/18/29/99/573182999.db2.gz	OFIYCTVIPWNQAD-RCOVLWMOSA-N	0	0	183.207	0.460	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CC[C@@H](C)O1	1141904635	757993447	/nfs/dbraw/zinc/99/34/47/757993447.db2.gz	XKGANQNLXFHGFT-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CC[C@H](CO)NC(=O)C/C=C\C=C	1141593094	757993911	/nfs/dbraw/zinc/99/39/11/757993911.db2.gz	BCXAZDIJLWVNGM-WWQCOOJYSA-N	0	0	193.246	0.619	10	30		ACEERN
Cc1cc(NC(=O)[C@@H]2C[C@@H]2C#N)n[nH]1	1141884492	757994231	/nfs/dbraw/zinc/99/42/31/757994231.db2.gz	PAIJXIAPNNETBQ-RNFRBKRXSA-N	0	0	190.206	0.816	10	30		ACEERN
C=CCOCC(=O)NC1(C(C)=O)CC1	1141857567	757994441	/nfs/dbraw/zinc/99/44/41/757994441.db2.gz	HEWNYYXRPQNWNJ-UHFFFAOYSA-N	0	0	197.234	0.427	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)C/C=C/C=C	1141593093	757994662	/nfs/dbraw/zinc/99/46/62/757994662.db2.gz	BCXAZDIJLWVNGM-PORFMDCZSA-N	0	0	193.246	0.619	10	30		ACEERN
C#CCNC(=O)/C=C/c1ccccn1	1142299303	758002428	/nfs/dbraw/zinc/00/24/28/758002428.db2.gz	NLPSMCGYPOCYBJ-VOTSOKGWSA-N	0	0	186.214	0.844	10	30		ACEERN
CC#CCN(C)C(C)=O	1141570571	757995284	/nfs/dbraw/zinc/99/52/84/757995284.db2.gz	MJPOUQKPLXCHJZ-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
N#Cc1cc(C(=O)N2CC=CC2)c[nH]1	1141839739	757995497	/nfs/dbraw/zinc/99/54/97/757995497.db2.gz	JHXYHYQDHUSXKX-UHFFFAOYSA-N	0	0	187.202	0.898	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CC[C@H](C)O1	1141904634	757995523	/nfs/dbraw/zinc/99/55/23/757995523.db2.gz	XKGANQNLXFHGFT-IUCAKERBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CC[C@H](C)O1	1141904633	757995537	/nfs/dbraw/zinc/99/55/37/757995537.db2.gz	XKGANQNLXFHGFT-DTWKUNHWSA-N	0	0	199.250	0.219	10	30		ACEERN
C[C@@H](O)CNC(=O)C#CC(C)(C)C	1141478419	757996048	/nfs/dbraw/zinc/99/60/48/757996048.db2.gz	ZPGVHEVYCICKPT-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H](O)CN(C)C(=O)C#CC1CC1	1141444254	757996058	/nfs/dbraw/zinc/99/60/58/757996058.db2.gz	JBRYTXOBTHGRMK-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C(CO)C(=O)NC[C@H](C)C1CC1	1142235098	757997533	/nfs/dbraw/zinc/99/75/33/757997533.db2.gz	KHPABEVPUOJYPE-ZETCQYMHSA-N	0	0	183.251	0.697	10	30		ACEERN
Cc1cc(CC(=O)N(C)CC#N)on1	1142210935	757997561	/nfs/dbraw/zinc/99/75/61/757997561.db2.gz	ZWILECSTGRNTII-UHFFFAOYSA-N	0	0	193.206	0.508	10	30		ACEERN
C=C(CO)C(=O)N(C)C1(C#N)CCC1	1142503882	757998517	/nfs/dbraw/zinc/99/85/17/757998517.db2.gz	IDWVBCZZPRVDDQ-UHFFFAOYSA-N	0	0	194.234	0.440	10	30		ACEERN
C=C(C)C(=O)NCCn1ccnc1	1142507670	758000052	/nfs/dbraw/zinc/00/00/52/758000052.db2.gz	KQQYCGKDSKMARG-UHFFFAOYSA-N	0	0	179.223	0.575	10	30		ACEERN
N#CCN(C(=O)C1CC(=O)C1)C1CC1	1142370610	758000557	/nfs/dbraw/zinc/00/05/57/758000557.db2.gz	FTJTVZGLXFXPDE-UHFFFAOYSA-N	0	0	192.218	0.480	10	30		ACEERN
C=C(CO)C(=O)NCc1cc(C)no1	1142346608	758000779	/nfs/dbraw/zinc/00/07/79/758000779.db2.gz	ROHORYPOWJMKQD-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
C=C(CC)CNC(=O)C1(C(N)=O)CC1	1142206843	758001082	/nfs/dbraw/zinc/00/10/82/758001082.db2.gz	KMMHACDIVMHGBX-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
C=C(C)C(=O)N1CCc2[nH]cnc2C1	1142509407	758001828	/nfs/dbraw/zinc/00/18/28/758001828.db2.gz	AQHFPUYFXAWWII-UHFFFAOYSA-N	0	0	191.234	0.871	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H](C)C1CC1	1142235097	758002248	/nfs/dbraw/zinc/00/22/48/758002248.db2.gz	KHPABEVPUOJYPE-SSDOTTSWSA-N	0	0	183.251	0.697	10	30		ACEERN
N#CCN(C(=O)C#CC1CC1)C1CC1	1142372020	758002283	/nfs/dbraw/zinc/00/22/83/758002283.db2.gz	ZYNSWYQYYJVFCY-UHFFFAOYSA-N	0	0	188.230	0.914	10	30		ACEERN
C[C@]1(O)C[C@@H](NC(=O)[C@@H]2C[C@@H]2C#N)C1	1142509311	758002515	/nfs/dbraw/zinc/00/25/15/758002515.db2.gz	FGCOEZNIZFREEK-DQUBFYRCSA-N	0	0	194.234	0.176	10	30		ACEERN
C=C(C)C(=O)NCc1nccc(C)n1	1142507575	758002795	/nfs/dbraw/zinc/00/27/95/758002795.db2.gz	FWGIKDYTRIMZEO-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
N#C[C@]1(C2(O)CCOCC2)CCOC1	85883109	573186834	/nfs/dbraw/zinc/18/68/34/573186834.db2.gz	DAZLIRLKCFXXMQ-SECBINFHSA-N	0	0	197.234	0.458	10	30		ACEERN
CC(C)(O)C(=O)NCC1(C#N)CCC1	1142433085	758003529	/nfs/dbraw/zinc/00/35/29/758003529.db2.gz	DRLAJOFZDDZYHR-UHFFFAOYSA-N	0	0	196.250	0.567	10	30		ACEERN
C=C(C)C(=O)N1C[C@H](C)[C@@H](O)C1	1142509638	758003597	/nfs/dbraw/zinc/00/35/97/758003597.db2.gz	GGJXIVIKYBTQBU-YUMQZZPRSA-N	0	0	169.224	0.402	10	30		ACEERN
C=C(C)C(=O)N1CCn2nncc2C1	1142511740	758003880	/nfs/dbraw/zinc/00/38/80/758003880.db2.gz	BKSLCSBXOXJQMX-UHFFFAOYSA-N	0	0	192.222	0.196	10	30		ACEERN
C=C(C)C(=O)NCCn1ccnc1C	1142515297	758003983	/nfs/dbraw/zinc/00/39/83/758003983.db2.gz	FBXJINJPMRPXCI-UHFFFAOYSA-N	0	0	193.250	0.884	10	30		ACEERN
C#C[C@@H](C)NC(=O)C(=C)C	1142515618	758005185	/nfs/dbraw/zinc/00/51/85/758005185.db2.gz	UUDHXIMOKVOGMA-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
C[C@H](O)[C@H](C)N(C)C(C)(C)C#N	642861660	573186942	/nfs/dbraw/zinc/18/69/42/573186942.db2.gz	OSGRACVAONMEAN-YUMQZZPRSA-N	0	0	170.256	0.990	10	30		ACEERN
C=C(C)C(=O)NCc1cncnc1	1142515661	758006156	/nfs/dbraw/zinc/00/61/56/758006156.db2.gz	WNPCRASLLJDCIT-UHFFFAOYSA-N	0	0	177.207	0.669	10	30		ACEERN
N#C[C@@]1([C@]2(O)CCOC2)CCOC1	85883296	573186969	/nfs/dbraw/zinc/18/69/69/573186969.db2.gz	URVQWZFZUFQWAY-IUCAKERBSA-N	0	0	183.207	0.068	10	30		ACEERN
C=C(C)C(=O)N(C)C1(C)COC1	1142512199	758006538	/nfs/dbraw/zinc/00/65/38/758006538.db2.gz	NQSIMTUVJUEPHB-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C=C(C)C(=O)N[C@@H]1C[C@H]1F	1142515509	758007488	/nfs/dbraw/zinc/00/74/88/758007488.db2.gz	PCKIDJCFMCUSOI-PHDIDXHHSA-N	0	0	143.161	0.789	10	30		ACEERN
C#C[C@H](C)NC(=O)C(=C)C	1142515619	758007719	/nfs/dbraw/zinc/00/77/19/758007719.db2.gz	UUDHXIMOKVOGMA-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
CC[C@]1(C#N)COCCN1	238300594	573187023	/nfs/dbraw/zinc/18/70/23/573187023.db2.gz	BFYZUUHOVJNQIT-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
C[C@H]1CN(CC#N)C(=O)N1C	259363559	573187037	/nfs/dbraw/zinc/18/70/37/573187037.db2.gz	ISFVJWAAMXEWSV-LURJTMIESA-N	0	0	153.185	0.266	10	30		ACEERN
COC(OC)[C@@](C)(O)CC#N	85879677	573187041	/nfs/dbraw/zinc/18/70/41/573187041.db2.gz	AUXPYYSDKNILCH-ZETCQYMHSA-N	0	0	159.185	0.270	10	30		ACEERN
C=C(C)C(=O)N[C@@H]1CCOC[C@@H]1F	1142517843	758009302	/nfs/dbraw/zinc/00/93/02/758009302.db2.gz	BOKAQABFRRZCDJ-JGVFFNPUSA-N	0	0	187.214	0.806	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CC(F)C1	1142580491	758011192	/nfs/dbraw/zinc/01/11/92/758011192.db2.gz	ONNAOJSIFBRMBR-JECWYVHBSA-N	0	0	169.199	0.872	10	30		ACEERN
CC[C@@H](C#CCO)CO	238306860	573188997	/nfs/dbraw/zinc/18/89/97/573188997.db2.gz	USWAJHNJDFZZAI-ZETCQYMHSA-N	0	0	128.171	0.001	10	30		ACEERN
CO[C@H](C=O)[C@@H](C)CC#N	222660125	573189015	/nfs/dbraw/zinc/18/90/15/573189015.db2.gz	BJTSFUBZAHPIHG-NKWVEPMBSA-N	0	0	141.170	0.750	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CC(F)C1	1142580492	758013244	/nfs/dbraw/zinc/01/32/44/758013244.db2.gz	ONNAOJSIFBRMBR-KKMMWDRVSA-N	0	0	169.199	0.872	10	30		ACEERN
C=C(C)C(=O)OCCC=O	115387969	573189109	/nfs/dbraw/zinc/18/91/09/573189109.db2.gz	KFCSRIXJBSMZBM-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
N#C[C@]1([C@@H](O)C2CC2)CCOC1	85888931	573189144	/nfs/dbraw/zinc/18/91/44/573189144.db2.gz	LVJQHZWPBJUPHC-DTWKUNHWSA-N	0	0	167.208	0.688	10	30		ACEERN
NC=C1CCCC1=O	104689576	573189280	/nfs/dbraw/zinc/18/92/80/573189280.db2.gz	YQVAQQYBNALNMX-PLNGDYQASA-N	0	0	111.144	0.582	10	30		ACEERN
C#C[C@H](C)NC(=O)CC1(O)CCC1	1142623460	758019427	/nfs/dbraw/zinc/01/94/27/758019427.db2.gz	CYSUABMBWCOOFT-QMMMGPOBSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCNC(=O)CC1(O)CCC1	1142622361	758019924	/nfs/dbraw/zinc/01/99/24/758019924.db2.gz	UNERNGQYMBSUQH-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
C#CCCCNC(=O)CC1(O)CCC1	1142622079	758021624	/nfs/dbraw/zinc/02/16/24/758021624.db2.gz	KYPOYTAZOSQOGH-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C[C@H](C#N)OCCn1cnccc1=O	308513557	573189381	/nfs/dbraw/zinc/18/93/81/573189381.db2.gz	DCFJIDCQTOCBQO-MRVPVSSYSA-N	0	0	193.206	0.172	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC1(O)CCC1	1142623459	758023367	/nfs/dbraw/zinc/02/33/67/758023367.db2.gz	CYSUABMBWCOOFT-MRVPVSSYSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCCCCC(=O)NC	104689989	573189423	/nfs/dbraw/zinc/18/94/23/573189423.db2.gz	FYWHQWFYHKCUEI-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1cnn(C)c1	85885307	573189441	/nfs/dbraw/zinc/18/94/41/573189441.db2.gz	HXUQPQGFMDTDJF-POYBYMJQSA-N	0	0	165.196	0.613	10	30		ACEERN
C[C@@H]1CC(=O)C(=O)C1O	90378601	573189456	/nfs/dbraw/zinc/18/94/56/573189456.db2.gz	JVDYMIODNJPGIB-GSVOUGTGSA-N	0	0	128.127	0.923	10	30		ACEERN
C=CCOC[C@@H](CO)OC	142187073	573192626	/nfs/dbraw/zinc/19/26/26/573192626.db2.gz	CQBCVGRDYAALDI-SSDOTTSWSA-N	0	0	146.186	0.196	10	30		ACEERN
N#C[C@H]1Oc2ccc(N)cc2O1	115379690	573192695	/nfs/dbraw/zinc/19/26/95/573192695.db2.gz	CVVJIGHLKPRWNN-QMMMGPOBSA-N	0	0	162.148	0.890	10	30		ACEERN
C[C@@H](C#N)[C@H](O)C1CCOCC1	85889880	573192702	/nfs/dbraw/zinc/19/27/02/573192702.db2.gz	BPWQDPPFIFNQSZ-CBAPKCEASA-N	0	0	169.224	0.934	10	30		ACEERN
COCCC[S@@](=O)CC#N	82787960	573192733	/nfs/dbraw/zinc/19/27/33/573192733.db2.gz	PFAFYRXUWVWLEO-JTQLQIEISA-N	0	0	161.226	0.295	10	30		ACEERN
C=C[C@@]1(C)CO[C@H](O)C1	142202059	573192785	/nfs/dbraw/zinc/19/27/85/573192785.db2.gz	DVWWRRTZZNDRNY-NKWVEPMBSA-N	0	0	128.171	0.917	10	30		ACEERN
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C[C@H](C#N)OCCn1ccnc1CO	308515306	573192871	/nfs/dbraw/zinc/19/28/71/573192871.db2.gz	DYTDLHRTPAYOLF-MRVPVSSYSA-N	0	0	195.222	0.304	10	30		ACEERN
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CC[C@H](O)[C@@]1(C#N)CCOC1	85891464	573192924	/nfs/dbraw/zinc/19/29/24/573192924.db2.gz	OOCDEYOUZMCNMS-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
CC[C@H](O)C#CC#C/C=C/C=C/CO	238302274	573192933	/nfs/dbraw/zinc/19/29/33/573192933.db2.gz	YNSDUIXISHHIHF-WYDAOWBNSA-N	0	0	190.242	0.869	10	30		ACEERN
C[C@@H](C#N)CS(C)(=O)=O	82787633	573192936	/nfs/dbraw/zinc/19/29/36/573192936.db2.gz	XAGVXXICLXREMY-YFKPBYRVSA-N	0	0	147.199	0.191	10	30		ACEERN
CCC[C@@H](O)CNC(=O)CCC=O	308303118	573192980	/nfs/dbraw/zinc/19/29/80/573192980.db2.gz	MZEGNLCZBGZMAY-MRVPVSSYSA-N	0	0	187.239	0.243	10	30		ACEERN
CC[C@](O)(COC)[C@H](C)C#N	85894193	573193012	/nfs/dbraw/zinc/19/30/12/573193012.db2.gz	CANVXQDAXOLOJA-SFYZADRCSA-N	0	0	157.213	0.934	10	30		ACEERN
C[C@H](C#N)[C@@H](O)c1ccncn1	85892971	573193021	/nfs/dbraw/zinc/19/30/21/573193021.db2.gz	ZNSIWMKPXSDUOS-HTRCEHHLSA-N	0	0	163.180	0.670	10	30		ACEERN
CCS(=O)(=O)[C@@H](C)CC#N	82787389	573193025	/nfs/dbraw/zinc/19/30/25/573193025.db2.gz	UHEOCTLIAOQAAW-LURJTMIESA-N	0	0	161.226	0.723	10	30		ACEERN
CCS(=O)(=O)[C@H](C)CC#N	82787390	573193035	/nfs/dbraw/zinc/19/30/35/573193035.db2.gz	UHEOCTLIAOQAAW-ZCFIWIBFSA-N	0	0	161.226	0.723	10	30		ACEERN
C=CC#C[C@@H](O)CC	238302348	573192538	/nfs/dbraw/zinc/19/25/38/573192538.db2.gz	IVZHKVRYSPIRPF-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
CNC(=O)[C@H](C)S	104694589	573194041	/nfs/dbraw/zinc/19/40/41/573194041.db2.gz	IVGSYODTNDNWIE-VKHMYHEASA-N	0	0	119.189	0.051	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1142761645	758043547	/nfs/dbraw/zinc/04/35/47/758043547.db2.gz	HRFDUFNBXXCFDS-HLTSFMKQSA-N	0	0	194.234	0.536	10	30		ACEERN
CN(CC#N)C(=O)C#CC1CC1	1142762878	758043800	/nfs/dbraw/zinc/04/38/00/758043800.db2.gz	WSVZTYCEQOPTFZ-UHFFFAOYSA-N	0	0	162.192	0.382	10	30		ACEERN
CN(CC#N)C(=O)CCCCCO	1142762490	758044021	/nfs/dbraw/zinc/04/40/21/758044021.db2.gz	RVSYBQMDDZHPQZ-UHFFFAOYSA-N	0	0	184.239	0.521	10	30		ACEERN
CC[C@](O)(COC)[C@@H](C)C#N	85894189	573194070	/nfs/dbraw/zinc/19/40/70/573194070.db2.gz	CANVXQDAXOLOJA-YUMQZZPRSA-N	0	0	157.213	0.934	10	30		ACEERN
CC[C@H](O)C#CCC(=O)N(C)C	238302374	573194118	/nfs/dbraw/zinc/19/41/18/573194118.db2.gz	ZZQHLZOHBHFQOK-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
CS(=O)(=O)[C@H]1CCC[C@@H]1C#N	82787662	573194147	/nfs/dbraw/zinc/19/41/47/573194147.db2.gz	FSLUADMWUQGGPY-RQJHMYQMSA-N	0	0	173.237	0.723	10	30		ACEERN
C=CCO[C@H](C)CNC(=O)[C@H](C)C#N	308515883	573194148	/nfs/dbraw/zinc/19/41/48/573194148.db2.gz	FGSASZHDHUQZFO-RKDXNWHRSA-N	0	0	196.250	0.853	10	30		ACEERN
CN(CC#N)C(=O)CSC1CC1	1142762639	758047207	/nfs/dbraw/zinc/04/72/07/758047207.db2.gz	SEFSRZODOWROIP-UHFFFAOYSA-N	0	0	184.264	0.864	10	30		ACEERN
CC(C)S(=O)(=O)C[C@H](C)C#N	82787592	573194289	/nfs/dbraw/zinc/19/42/89/573194289.db2.gz	DONYYVWGYOGJRX-SSDOTTSWSA-N	0	0	175.253	0.969	10	30		ACEERN
C[C@H](C#N)[C@@]1(O)CCCOC1	85893851	573194364	/nfs/dbraw/zinc/19/43/64/573194364.db2.gz	GKWJNJFYAMCBJD-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCC[C@@H]1C#N	82787660	573194393	/nfs/dbraw/zinc/19/43/93/573194393.db2.gz	FSLUADMWUQGGPY-RNFRBKRXSA-N	0	0	173.237	0.723	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)[C@@H](C)CC	308303366	573194399	/nfs/dbraw/zinc/19/43/99/573194399.db2.gz	NCUJGDWYBIYAIC-IUCAKERBSA-N	0	0	183.251	0.485	10	30		ACEERN
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CC[S@@](=O)CC#N	82788512	573198793	/nfs/dbraw/zinc/19/87/93/573198793.db2.gz	TVJJOUNZKRPWNL-ZETCQYMHSA-N	0	0	117.173	0.279	10	30		ACEERN
CO[C@H](C)C[C@](C)(N)C#N	82796075	573198800	/nfs/dbraw/zinc/19/88/00/573198800.db2.gz	VNYGUPYHXVYAQY-RQJHMYQMSA-N	0	0	142.202	0.652	10	30		ACEERN
CC[C@@H](C)C(=O)NCCC(=O)NO	308305770	573198833	/nfs/dbraw/zinc/19/88/33/573198833.db2.gz	OHNQCMCQASADIY-ZCFIWIBFSA-N	0	0	188.227	0.044	10	30		ACEERN
CN[C@](C)(C#N)C[C@H](C)OC	82796089	573198854	/nfs/dbraw/zinc/19/88/54/573198854.db2.gz	LDAHJQUDGRCJPL-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
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C[C@H](CC#N)[S@](C)=O	82789510	573198895	/nfs/dbraw/zinc/19/88/95/573198895.db2.gz	AKPGUWIOJIIGEV-SVGQVSJJSA-N	0	0	131.200	0.667	10	30		ACEERN
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C[C@H](C[C@@](C)(N)C#N)N1CCOCC1	82793584	573198944	/nfs/dbraw/zinc/19/89/44/573198944.db2.gz	UMHCXOHJYBHGMT-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
N#C[C@]1(C2(O)CCC2)CCOC1	85898225	573198959	/nfs/dbraw/zinc/19/89/59/573198959.db2.gz	NTTWXAGEOGZQOA-MRVPVSSYSA-N	0	0	167.208	0.832	10	30		ACEERN
CC[C@@H](C#N)[C@@](C)(O)C=O	85897822	573198968	/nfs/dbraw/zinc/19/89/68/573198968.db2.gz	OGJRJSOMUSLFTR-BQBZGAKWSA-N	0	0	141.170	0.486	10	30		ACEERN
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CC[C@H](C#N)[C@](C)(O)CC=O	85897560	573198998	/nfs/dbraw/zinc/19/89/98/573198998.db2.gz	GCBCDXCQFWASCL-HTQZYQBOSA-N	0	0	155.197	0.876	10	30		ACEERN
CC[C@@H](C#N)[S@@](C)=O	82789519	573199004	/nfs/dbraw/zinc/19/90/04/573199004.db2.gz	IZNQZCFMFKQQLF-XNCJUZBTSA-N	0	0	131.200	0.667	10	30		ACEERN
C[C@](O)(CC=O)[C@@]1(C#N)CCOC1	85897612	573199012	/nfs/dbraw/zinc/19/90/12/573199012.db2.gz	PROFOQOUZGEXLD-DTWKUNHWSA-N	0	0	183.207	0.257	10	30		ACEERN
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CC[C@@H](C#N)[C@@](C)(O)CC=O	85897564	573199043	/nfs/dbraw/zinc/19/90/43/573199043.db2.gz	GCBCDXCQFWASCL-YUMQZZPRSA-N	0	0	155.197	0.876	10	30		ACEERN
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N#C[C@@]1(c2cccnc2)C[C@H]1CO	90727708	573199091	/nfs/dbraw/zinc/19/90/91/573199091.db2.gz	LBTCEBCDWSNRLK-VHSXEESVSA-N	0	0	174.203	0.855	10	30		ACEERN
N#CC1(C(=O)N[C@@H]2C[C@H]2F)CC1	1143186381	758067365	/nfs/dbraw/zinc/06/73/65/758067365.db2.gz	QKCPQSMKZHLFJJ-PHDIDXHHSA-N	0	0	168.171	0.517	10	30		ACEERN
C[C@](O)(CC=O)[C@]1(C#N)CCOC1	85897605	573199199	/nfs/dbraw/zinc/19/91/99/573199199.db2.gz	PROFOQOUZGEXLD-IUCAKERBSA-N	0	0	183.207	0.257	10	30		ACEERN
CCOC(=O)C1=C(C)C[C@@H](C#N)N1	238302680	573199244	/nfs/dbraw/zinc/19/92/44/573199244.db2.gz	QUIHSQHURDTTGV-ZETCQYMHSA-N	0	0	180.207	0.709	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@H](C)C#N	85897030	573199249	/nfs/dbraw/zinc/19/92/49/573199249.db2.gz	WANRKYZIWJSFML-WDSKDSINSA-N	0	0	157.169	0.070	10	30		ACEERN
CC[S@](=O)C[C@H](C)C#N	82788581	573199289	/nfs/dbraw/zinc/19/92/89/573199289.db2.gz	CWXCGDOJKGROHU-HZGVNTEJSA-N	0	0	145.227	0.915	10	30		ACEERN
CC[C@H](C#N)[C@@](C)(O)C(OC)OC	85897693	573199290	/nfs/dbraw/zinc/19/92/90/573199290.db2.gz	NNKFLGXZUWKMRT-VXNVDRBHSA-N	0	0	187.239	0.906	10	30		ACEERN
COC(=O)[C@@H](O)C1(C#N)CCC1	85896794	573198724	/nfs/dbraw/zinc/19/87/24/573198724.db2.gz	OVHWHRWERAFZEU-ZCFIWIBFSA-N	0	0	169.180	0.214	10	30		ACEERN
N#CCNC(=O)c1cncc(C=O)c1	1143316071	758073306	/nfs/dbraw/zinc/07/33/06/758073306.db2.gz	TZSDZRIQYKPOEH-UHFFFAOYSA-N	0	0	189.174	0.147	10	30		ACEERN
N#CCNC(=O)c1ccsc1C#N	1143315621	758074442	/nfs/dbraw/zinc/07/44/42/758074442.db2.gz	AVDZIMIDUOBZPK-UHFFFAOYSA-N	0	0	191.215	0.873	10	30		ACEERN
N#Cc1ccnnc1Nc1cnccn1	259603465	573202320	/nfs/dbraw/zinc/20/23/20/573202320.db2.gz	DDAJYYCUFILBTH-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
Cc1oc(C=O)cc1C(=O)NCC#N	1143316134	758074621	/nfs/dbraw/zinc/07/46/21/758074621.db2.gz	WUUPRSKMZJXFCJ-UHFFFAOYSA-N	0	0	192.174	0.654	10	30		ACEERN
Cc1cc(CC(=O)NCC#N)on1	1143315761	758074970	/nfs/dbraw/zinc/07/49/70/758074970.db2.gz	HHEUMLRDIGWSID-UHFFFAOYSA-N	0	0	179.179	0.165	10	30		ACEERN
C#Cc1ccc(C(=O)NCC#N)cc1	1143316136	758075125	/nfs/dbraw/zinc/07/51/25/758075125.db2.gz	WUYVHIVWOFNKRJ-UHFFFAOYSA-N	0	0	184.198	0.921	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@H]1C[C@@](C)(O)C1	1143403227	758078832	/nfs/dbraw/zinc/07/88/32/758078832.db2.gz	CFGOWQWEXDNREF-WKFQBHICSA-N	0	0	196.250	0.566	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@@H]1C[C@H]1F	1143403291	758080623	/nfs/dbraw/zinc/08/06/23/758080623.db2.gz	FRYCLTFZTWWRAP-PHDIDXHHSA-N	0	0	170.187	0.763	10	30		ACEERN
CC(C)(C#N)C(=O)NCC1OCCO1	1143403771	758082565	/nfs/dbraw/zinc/08/25/65/758082565.db2.gz	QCPNDUCMIKVFDA-UHFFFAOYSA-N	0	0	198.222	0.025	10	30		ACEERN
CC[C@]1(C#N)CCNC1=O	104705385	573202638	/nfs/dbraw/zinc/20/26/38/573202638.db2.gz	YWBKOGYEXZXVSI-SSDOTTSWSA-N	0	0	138.170	0.426	10	30		ACEERN
C=C(CC)COC(=O)CC(=O)NC	308307309	573202684	/nfs/dbraw/zinc/20/26/84/573202684.db2.gz	PCEUZPMGMMSLRL-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#CC(=O)Nc1cc(C#N)ccn1	1143901006	758087525	/nfs/dbraw/zinc/08/75/25/758087525.db2.gz	XHPPWKYDDNFDRF-UHFFFAOYSA-N	0	0	171.159	0.525	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1C[C@@H]1F	1143446358	758089054	/nfs/dbraw/zinc/08/90/54/758089054.db2.gz	SHZVCKQBQPRGAB-VQVTYTSYSA-N	0	0	155.172	0.482	10	30		ACEERN
C#CC(=O)NCc1nccc(C)n1	1143900386	758089154	/nfs/dbraw/zinc/08/91/54/758089154.db2.gz	AOBUMFJBWJGCBD-UHFFFAOYSA-N	0	0	175.191	0.034	10	30		ACEERN
C=C(C[NH2+]CC[C@H](C)OC)C(=O)[O-]	308291129	573204670	/nfs/dbraw/zinc/20/46/70/573204670.db2.gz	ISBOKRDNKPBQFC-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2CCO[C@H]2C1	1143906898	758092191	/nfs/dbraw/zinc/09/21/91/758092191.db2.gz	CIFPRHSDPQSEIA-BDAKNGLRSA-N	0	0	179.219	0.257	10	30		ACEERN
C#CC(=O)Nc1ccn2ccnc2c1	1143907334	758092387	/nfs/dbraw/zinc/09/23/87/758092387.db2.gz	QFZHKCSWKMYADX-UHFFFAOYSA-N	0	0	185.186	0.906	10	30		ACEERN
C#CC(=O)Nc1cnc2n[nH]cc2c1	1143901546	758092514	/nfs/dbraw/zinc/09/25/14/758092514.db2.gz	XDNZGFFUXJPWIG-UHFFFAOYSA-N	0	0	186.174	0.530	10	30		ACEERN
C=CCOCC(=O)OC[C@@H](C)CO	308285009	573204775	/nfs/dbraw/zinc/20/47/75/573204775.db2.gz	YNXHINIJRKNTLW-QMMMGPOBSA-N	0	0	188.223	0.361	10	30		ACEERN
COC(=O)[C@@H](C)/C=C\CC=O	225927235	573204776	/nfs/dbraw/zinc/20/47/76/573204776.db2.gz	POWMXWNWUATXNA-GLCRXLCDSA-N	0	0	156.181	0.941	10	30		ACEERN
CC[C@H](CO)n1ccnc1C#N	238311199	573204800	/nfs/dbraw/zinc/20/48/00/573204800.db2.gz	NCJRTYXUBHXVKD-SSDOTTSWSA-N	0	0	165.196	0.698	10	30		ACEERN
CN(CC=O)C(=O)C[C@H]1CCCCO1	714647051	573204832	/nfs/dbraw/zinc/20/48/32/573204832.db2.gz	DKKNSEPHRVSLIT-SECBINFHSA-N	0	0	199.250	0.603	10	30		ACEERN
C[C@H](C#N)C(=O)NCC1(CCO)CC1	133186146	573204837	/nfs/dbraw/zinc/20/48/37/573204837.db2.gz	LMPFTJNANBRRSM-MRVPVSSYSA-N	0	0	196.250	0.425	10	30		ACEERN
C#CC(=O)NC1(c2nc(C)no2)CC1	1143913245	758095688	/nfs/dbraw/zinc/09/56/88/758095688.db2.gz	YJHMLPIHWVLPIH-UHFFFAOYSA-N	0	0	191.190	0.117	10	30		ACEERN
CC[C@@]1(C#N)CCNC1=O	104705387	573204893	/nfs/dbraw/zinc/20/48/93/573204893.db2.gz	YWBKOGYEXZXVSI-ZETCQYMHSA-N	0	0	138.170	0.426	10	30		ACEERN
C#CC(=O)Nc1cccc(C#N)n1	1143901461	758096426	/nfs/dbraw/zinc/09/64/26/758096426.db2.gz	RVSIOIYKRPBQEN-UHFFFAOYSA-N	0	0	171.159	0.525	10	30		ACEERN
C#CC(=O)Nc1c(C)ncnc1C	1143901502	758096779	/nfs/dbraw/zinc/09/67/79/758096779.db2.gz	UZDGUVUZUNLVBV-UHFFFAOYSA-N	0	0	175.191	0.665	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cnccn1	1143916285	758097466	/nfs/dbraw/zinc/09/74/66/758097466.db2.gz	YYUOIRFOBDCRCD-SSDOTTSWSA-N	0	0	175.191	0.287	10	30		ACEERN
C#CC(=O)NCc1ccncc1F	1143915690	758098004	/nfs/dbraw/zinc/09/80/04/758098004.db2.gz	IPZSXIBBGSBIIN-UHFFFAOYSA-N	0	0	178.166	0.470	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cnccn1	1143916286	758098026	/nfs/dbraw/zinc/09/80/26/758098026.db2.gz	YYUOIRFOBDCRCD-ZETCQYMHSA-N	0	0	175.191	0.287	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC(C)(C)O1	1143915981	758098140	/nfs/dbraw/zinc/09/81/40/758098140.db2.gz	RQNMZYIKTAFPBX-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCN[C@]1(C#N)CC1(C)C	104705300	573205000	/nfs/dbraw/zinc/20/50/00/573205000.db2.gz	CCSNNYIQQDQBOB-VIFPVBQESA-N	0	0	148.209	0.901	10	30		ACEERN
C#CC(=O)NCc1ccc(C#C)cc1	1143915516	758098377	/nfs/dbraw/zinc/09/83/77/758098377.db2.gz	DGQCGUHTPHBCIC-UHFFFAOYSA-N	0	0	183.210	0.917	10	30		ACEERN
C#C[C@H](C)[NH2+]CC(=C)C(=O)[O-]	235527599	573205002	/nfs/dbraw/zinc/20/50/02/573205002.db2.gz	KFVFNXXWCRYZHD-ZETCQYMHSA-N	0	0	153.181	0.239	10	30		ACEERN
CN[C@H](C#N)C(C)(C)F	104705338	573205008	/nfs/dbraw/zinc/20/50/08/573205008.db2.gz	WNUATNDMOFJVHL-RXMQYKEDSA-N	0	0	130.166	0.846	10	30		ACEERN
C#CC(=O)NC[C@H]1CC(C)(C)O1	1143915980	758099128	/nfs/dbraw/zinc/09/91/28/758099128.db2.gz	RQNMZYIKTAFPBX-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C=C[C@@H](C)[C@H](NCCF)C(=O)OC	308250747	573205066	/nfs/dbraw/zinc/20/50/66/573205066.db2.gz	FGGDVYMEKAGEIV-SFYZADRCSA-N	0	0	189.230	0.909	10	30		ACEERN
C#CCNC=CC(C)=O	104703013	573205073	/nfs/dbraw/zinc/20/50/73/573205073.db2.gz	AQVZUTJODKRCGK-GQCTYLIASA-N	0	0	123.155	0.312	10	30		ACEERN
CCNC(=O)CCCS	104702991	573205085	/nfs/dbraw/zinc/20/50/85/573205085.db2.gz	UPYIRJMHRGLJEY-UHFFFAOYSA-N	0	0	147.243	0.833	10	30		ACEERN
C[C@@H](C#N)NC[C@H](O)C(F)F	235529717	573205166	/nfs/dbraw/zinc/20/51/66/573205166.db2.gz	QOPZTLNIKSKKDT-WHFBIAKZSA-N	0	0	164.155	0.114	10	30		ACEERN
CN(CC=O)CC1(O)CCC1	714647307	573205203	/nfs/dbraw/zinc/20/52/03/573205203.db2.gz	JDWUVJYAJPHQBR-UHFFFAOYSA-N	0	0	157.213	0.032	10	30		ACEERN
C[C@@H]1NC(=O)[C@H]1CCC=O	104705327	573205249	/nfs/dbraw/zinc/20/52/49/573205249.db2.gz	JWAGNRFPEMQQGJ-WDSKDSINSA-N	0	0	141.170	0.100	10	30		ACEERN
C=CC[C@@H](C)C(=O)NCCO	1144009065	758110249	/nfs/dbraw/zinc/11/02/49/758110249.db2.gz	ZKFUPJIGCOJIAT-SSDOTTSWSA-N	0	0	157.213	0.307	10	30		ACEERN
C[C@H](O)[C@@H](C)O[C@@]1(C#N)CCOC1	235532297	573207943	/nfs/dbraw/zinc/20/79/43/573207943.db2.gz	QXBUPWYETPOPCQ-DJLDLDEBSA-N	0	0	185.223	0.455	10	30		ACEERN
C[C@@H](NC=O)O[C@H](C)C#N	104707333	573207956	/nfs/dbraw/zinc/20/79/56/573207956.db2.gz	HZAASOPSESBKES-RITPCOANSA-N	0	0	142.158	0.007	10	30		ACEERN
C=CCNc1ccnnn1	104708856	573207996	/nfs/dbraw/zinc/20/79/96/573207996.db2.gz	ZOEUAPYSALPQQQ-UHFFFAOYSA-N	0	0	136.158	0.470	10	30		ACEERN
CN(CC=O)C(=O)c1ccncc1F	714648065	573208031	/nfs/dbraw/zinc/20/80/31/573208031.db2.gz	OGRASNZPKNQNNB-UHFFFAOYSA-N	0	0	196.181	0.492	10	30		ACEERN
C=CC[C@@H](C)C(=O)N1CC(=O)C1	1144017433	758110106	/nfs/dbraw/zinc/11/01/06/758110106.db2.gz	LQKDWYIIXPKYMX-SSDOTTSWSA-N	0	0	167.208	0.610	10	30		ACEERN
C=CC[C@H](C)C(=O)N1CC(=O)C1	1144017434	758111523	/nfs/dbraw/zinc/11/15/23/758111523.db2.gz	LQKDWYIIXPKYMX-ZETCQYMHSA-N	0	0	167.208	0.610	10	30		ACEERN
O=c1ccncn1C/C=C\CS	211671122	573208142	/nfs/dbraw/zinc/20/81/42/573208142.db2.gz	QYLKWGFORHOMIP-UPHRSURJSA-N	0	0	182.248	0.729	10	30		ACEERN
CC[C@]1(O)CC[C@@H](C=O)O[C@@H]1C	238312286	573208145	/nfs/dbraw/zinc/20/81/45/573208145.db2.gz	LEMXDWQEMDFKLE-VGMNWLOBSA-N	0	0	172.224	0.894	10	30		ACEERN
N#CCC[C@H](C#N)NCC#N	104705420	573208165	/nfs/dbraw/zinc/20/81/65/573208165.db2.gz	ALVGXHMBGMBVTN-SSDOTTSWSA-N	0	0	148.169	0.296	10	30		ACEERN
CC[C@@]1(O)C=CC(=O)CO1	238312579	573208187	/nfs/dbraw/zinc/20/81/87/573208187.db2.gz	ZLOYADYIITUTGH-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
C=CC[C@H](C)C(=O)NCCO	1144009066	758112717	/nfs/dbraw/zinc/11/27/17/758112717.db2.gz	ZKFUPJIGCOJIAT-ZETCQYMHSA-N	0	0	157.213	0.307	10	30		ACEERN
OCC#CCN1Cc2ccccc2C1	259603475	573208194	/nfs/dbraw/zinc/20/81/94/573208194.db2.gz	DGBPUUVLEAWCDB-UHFFFAOYSA-N	0	0	187.242	0.998	10	30		ACEERN
C[C@H](O)CN(C)C(=O)[C@@H](C)S	235530623	573208233	/nfs/dbraw/zinc/20/82/33/573208233.db2.gz	OTSPTOBOGYAYRL-NTSWFWBYSA-N	0	0	177.269	0.144	10	30		ACEERN
C[C@@H](C#N)O[C@@H](C)NC=O	104707331	573208290	/nfs/dbraw/zinc/20/82/90/573208290.db2.gz	HZAASOPSESBKES-WDSKDSINSA-N	0	0	142.158	0.007	10	30		ACEERN
CC[C@H](O)[C@H](C)/C=N/N(C)C	238313489	573208312	/nfs/dbraw/zinc/20/83/12/573208312.db2.gz	GMNONLPHTFXZTC-HWSTVNFDSA-N	0	0	158.245	0.941	10	30		ACEERN
O=C(CCS)NCc1cncnc1	1143985761	758116463	/nfs/dbraw/zinc/11/64/63/758116463.db2.gz	JOXVYJOYOFRIFS-UHFFFAOYSA-N	0	0	197.263	0.413	10	30		ACEERN
CN(C(=O)CCS)C1(C)COC1	1143979628	758117438	/nfs/dbraw/zinc/11/74/38/758117438.db2.gz	ZJQCFLNURCQIKD-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
O=C(CCS)N[C@@H]1C[C@H]1F	1143985508	758118072	/nfs/dbraw/zinc/11/80/72/758118072.db2.gz	CIKOILOXOROKMO-RFZPGFLSSA-N	0	0	163.217	0.533	10	30		ACEERN
C=CC[C@@H](C)C(=O)N[C@@H](C=C)CO	1144025708	758119720	/nfs/dbraw/zinc/11/97/20/758119720.db2.gz	AEALUDLAIKQIHO-BDAKNGLRSA-N	0	0	183.251	0.862	10	30		ACEERN
N#Cc1[nH]nc2c(=O)cc[nH]c12	259376533	573208462	/nfs/dbraw/zinc/20/84/62/573208462.db2.gz	HRPWQYSIJLOGPX-UHFFFAOYSA-N	0	0	160.136	0.535	10	30		ACEERN
C=CC[C@H](C)C(=O)NCc1cn[nH]n1	1144027238	758119974	/nfs/dbraw/zinc/11/99/74/758119974.db2.gz	PESQMQZVLHIORI-ZETCQYMHSA-N	0	0	194.238	0.633	10	30		ACEERN
CCO[C@@]1(OC)C=CC(=O)C1	238306875	573214659	/nfs/dbraw/zinc/21/46/59/573214659.db2.gz	WMEIAJCNMXCADZ-QMMMGPOBSA-N	0	0	156.181	0.895	10	30		ACEERN
C=CC[C@@H](C)C(=O)NCCON	1144022211	758124542	/nfs/dbraw/zinc/12/45/42/758124542.db2.gz	ROMLTYJCBVWVKX-SSDOTTSWSA-N	0	0	172.228	0.205	10	30		ACEERN
N#CCNC(=O)N1CCCC1	85960696	573214227	/nfs/dbraw/zinc/21/42/27/573214227.db2.gz	IWBXUTFYBARJRN-UHFFFAOYSA-N	0	0	153.185	0.315	10	30		ACEERN
C=CC[C@H](C)C(=O)N[C@@H](C=C)CO	1144025709	758125818	/nfs/dbraw/zinc/12/58/18/758125818.db2.gz	AEALUDLAIKQIHO-IUCAKERBSA-N	0	0	183.251	0.862	10	30		ACEERN
C=CCC(C)(C)C(=O)N1CC(=O)C1	1144069043	758126045	/nfs/dbraw/zinc/12/60/45/758126045.db2.gz	CSMPWOWNNXMELX-UHFFFAOYSA-N	0	0	181.235	1.000	10	30		ACEERN
CN[C@@H](C#N)c1ccc(CO)cc1	238313778	573214256	/nfs/dbraw/zinc/21/42/56/573214256.db2.gz	ZUXNIGQODSHSKP-JTQLQIEISA-N	0	0	176.219	0.963	10	30		ACEERN
C=CC[C@@H](C)C(=O)NCc1cn[nH]n1	1144027237	758126423	/nfs/dbraw/zinc/12/64/23/758126423.db2.gz	PESQMQZVLHIORI-SSDOTTSWSA-N	0	0	194.238	0.633	10	30		ACEERN
C=CC[C@H](C)C(=O)NCCON	1144022212	758126755	/nfs/dbraw/zinc/12/67/55/758126755.db2.gz	ROMLTYJCBVWVKX-ZETCQYMHSA-N	0	0	172.228	0.205	10	30		ACEERN
C[C@@H](C#N)NC(=O)N(C)C	85956349	573214305	/nfs/dbraw/zinc/21/43/05/573214305.db2.gz	UEFDUIYEHPQABJ-YFKPBYRVSA-N	0	0	141.174	0.170	10	30		ACEERN
CCN(C)C(=O)N1CCC(=NO)CC1	85967128	573214332	/nfs/dbraw/zinc/21/43/32/573214332.db2.gz	GADDCNLWCROBJH-UHFFFAOYSA-N	0	0	199.254	0.984	10	30		ACEERN
CCN(C)C(=O)NCC#N	85966028	573214380	/nfs/dbraw/zinc/21/43/80/573214380.db2.gz	GJVPGMYNPRPAJB-UHFFFAOYSA-N	0	0	141.174	0.171	10	30		ACEERN
Cc1c(-c2nc(C#N)c[nH]2)cnn1C	259603648	573214393	/nfs/dbraw/zinc/21/43/93/573214393.db2.gz	FJZZFFJQPQGCKH-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
N#Cc1ccc(CN2CC(=O)C2)nc1	1144163219	758130438	/nfs/dbraw/zinc/13/04/38/758130438.db2.gz	VMMPNJZHEZGRGK-UHFFFAOYSA-N	0	0	187.202	0.338	10	30		ACEERN
CN1c2cccc(O)c2C[C@@H]1C=O	257974235	573218008	/nfs/dbraw/zinc/21/80/08/573218008.db2.gz	AHOCFYCDPNMXOD-SSDOTTSWSA-N	0	0	177.203	0.952	10	30		ACEERN
C=CC[C@H](NN)c1ccnnc1	129130105	573218018	/nfs/dbraw/zinc/21/80/18/573218018.db2.gz	PUBAUPOHOABFKR-QMMMGPOBSA-N	0	0	164.212	0.557	10	30		ACEERN
N#Cc1ccc(CN2CC(O)C2)nc1	1144153657	758139272	/nfs/dbraw/zinc/13/92/72/758139272.db2.gz	JLDYHWRIYJWSSQ-UHFFFAOYSA-N	0	0	189.218	0.130	10	30		ACEERN
C=C(C(C)=O)C(C(C)=O)=C(C)O	35854924	573218108	/nfs/dbraw/zinc/21/81/08/573218108.db2.gz	DGFVJYPZAAJTOZ-UHFFFAOYSA-N	0	0	168.192	0.926	10	30		ACEERN
O=C1C=C[C@@]23COCC2=C[C@@H]1O3	197213057	573218165	/nfs/dbraw/zinc/21/81/65/573218165.db2.gz	UNMQTICWCLUXFK-DTWKUNHWSA-N	0	0	164.160	0.220	10	30		ACEERN
N#Cc1ccnc2c1OCC2	258588738	573218171	/nfs/dbraw/zinc/21/81/71/573218171.db2.gz	SYZRBFFBLJNSMD-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
C#Cc1c[nH]cc1C#C	104724538	573218183	/nfs/dbraw/zinc/21/81/83/573218183.db2.gz	JUIDGIZHHIVVON-UHFFFAOYSA-N	0	0	115.135	0.977	10	30		ACEERN
C#CCCOC(=O)c1ncccc1N	308517430	573218345	/nfs/dbraw/zinc/21/83/45/573218345.db2.gz	NGFAESVSFAPOKT-UHFFFAOYSA-N	0	0	190.202	0.844	10	30		ACEERN
C=C(CO)C(=O)N(C)CC(F)F	1144506783	758147555	/nfs/dbraw/zinc/14/75/55/758147555.db2.gz	ZJYIGFBMJPIDGR-UHFFFAOYSA-N	0	0	179.166	0.258	10	30		ACEERN
CC(=O)C1=C[C@@H](C#N)CCN1C	238308110	573218409	/nfs/dbraw/zinc/21/84/09/573218409.db2.gz	ZGSMVZDMFGAJDX-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
C[C@@H]1SCCN/C1=N/O	104723162	573218414	/nfs/dbraw/zinc/21/84/14/573218414.db2.gz	JVUMGFJACPLABA-BYPYZUCNSA-N	0	0	146.215	0.499	10	30		ACEERN
CC(C)(S)CC[C@@H]([NH3+])C(=O)[O-]	115737082	573218446	/nfs/dbraw/zinc/21/84/46/573218446.db2.gz	AQLUWRRQWYYZBA-RXMQYKEDSA-N	0	0	177.269	0.887	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@]1(O)CCOC1	1146834184	758150638	/nfs/dbraw/zinc/15/06/38/758150638.db2.gz	UYHLMSBRHYYUBN-SCZZXKLOSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@]1(CC)OC[C@H](CO)O1	238308828	573218511	/nfs/dbraw/zinc/21/85/11/573218511.db2.gz	CREPVWGIZCMQNG-JGVFFNPUSA-N	0	0	158.197	0.686	10	30		ACEERN
CN[C@@]1(C#N)CCN2CCCC[C@@H]21	123860118	573218537	/nfs/dbraw/zinc/21/85/37/573218537.db2.gz	DVOFYTNBWUDWHZ-NXEZZACHSA-N	0	0	179.267	0.726	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@]1(O)CCOC1	1146834183	758153472	/nfs/dbraw/zinc/15/34/72/758153472.db2.gz	UYHLMSBRHYYUBN-PSASIEDQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C1CN(C(=O)c2cc(C#N)c[nH]2)C1	1147024094	758153399	/nfs/dbraw/zinc/15/33/99/758153399.db2.gz	GJTBFGSBLYHJMX-UHFFFAOYSA-N	0	0	187.202	0.898	10	30		ACEERN
C=C1CN(C(=O)CCCCCO)C1	1147030103	758154301	/nfs/dbraw/zinc/15/43/01/758154301.db2.gz	JOSAMAIKSKQQOT-UHFFFAOYSA-N	0	0	183.251	0.938	10	30		ACEERN
COc1c([C@@H](O)CC=O)c(C)nn1C	159412773	573218902	/nfs/dbraw/zinc/21/89/02/573218902.db2.gz	GDVMUUCVCOBVGL-ZETCQYMHSA-N	0	0	198.222	0.360	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H]1C[C@H]1C(N)=O	1146831887	758155698	/nfs/dbraw/zinc/15/56/98/758155698.db2.gz	AWGMNHAJHAMQCR-RNJXMRFFSA-N	0	0	196.250	0.189	10	30		ACEERN
Cn1cc(-c2ncc(C#N)n2C)cn1	259379767	573218970	/nfs/dbraw/zinc/21/89/70/573218970.db2.gz	OWGWNSYIPAUEKS-UHFFFAOYSA-N	0	0	187.206	0.692	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@]1(O)CCOC1	1146834185	758157162	/nfs/dbraw/zinc/15/71/62/758157162.db2.gz	UYHLMSBRHYYUBN-WCBMZHEXSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CCNC(=O)c1cnc(C)nc1	1146954717	758157251	/nfs/dbraw/zinc/15/72/51/758157251.db2.gz	CALLLUFLESZHBF-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H]1C[C@H]1C(N)=O	1146831886	758157675	/nfs/dbraw/zinc/15/76/75/758157675.db2.gz	AWGMNHAJHAMQCR-PRJMDXOYSA-N	0	0	196.250	0.189	10	30		ACEERN
CC[C@]1(C=O)O[C@@H]1C(C)=O	238309003	573219023	/nfs/dbraw/zinc/21/90/23/573219023.db2.gz	HQSBJPSKMKUTIT-RNFRBKRXSA-N	0	0	142.154	0.322	10	30		ACEERN
C=C1CN(C(=O)c2cccnn2)C1	1147030395	758158774	/nfs/dbraw/zinc/15/87/74/758158774.db2.gz	WBMPNZYUERMQAQ-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
O=C1C=C2C[C@@H](C#CC=CC#C[C@@H]2O)C1	308795108	573219048	/nfs/dbraw/zinc/21/90/48/573219048.db2.gz	FBPHHZYSTOJQHX-MFKMUULPSA-N	0	0	198.221	0.829	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@]1(O)CCOC1	1146834186	758159315	/nfs/dbraw/zinc/15/93/15/758159315.db2.gz	UYHLMSBRHYYUBN-WPRPVWTQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NCCCSC	1147198499	758160973	/nfs/dbraw/zinc/16/09/73/758160973.db2.gz	HFTCTOAUYHQYNP-UHFFFAOYSA-N	0	0	189.280	0.404	10	30		ACEERN
CC(=O)C1=CN(C)CC[C@@H]1C#N	238308094	573219178	/nfs/dbraw/zinc/21/91/78/573219178.db2.gz	YKGIZJCUVBJVQN-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
COc1ncc(C#N)n1C	259377653	573219179	/nfs/dbraw/zinc/21/91/79/573219179.db2.gz	ORYSMFKWSNLDCD-UHFFFAOYSA-N	0	0	137.142	0.300	10	30		ACEERN
CCOC(=O)[C@@H](CC#N)C(C)=O	35854929	573219233	/nfs/dbraw/zinc/21/92/33/573219233.db2.gz	ZSBZPDGSTUISMI-ZETCQYMHSA-N	0	0	169.180	0.668	10	30		ACEERN
N#Cc1ncc(-c2ccccn2)nn1	259603726	573219278	/nfs/dbraw/zinc/21/92/78/573219278.db2.gz	FLIBFLMOLXKZDK-UHFFFAOYSA-N	0	0	183.174	0.805	10	30		ACEERN
CN(C)C(=O)ONC1=NCCCC1	238308323	573219332	/nfs/dbraw/zinc/21/93/32/573219332.db2.gz	CDSCYTOOZXXQNF-UHFFFAOYSA-N	0	0	185.227	0.772	10	30		ACEERN
CNNC1=CC(=O)CC(C)(C)C1	238309243	573220508	/nfs/dbraw/zinc/22/05/08/573220508.db2.gz	MXXKAJHBFVHRQV-UHFFFAOYSA-N	0	0	168.240	0.983	10	30		ACEERN
C[C@@H]1[C@@H](C#N)CC(=O)N1C1CC1	259384307	573220675	/nfs/dbraw/zinc/22/06/75/573220675.db2.gz	LLGBCDBYDXLPGC-RNFRBKRXSA-N	0	0	164.208	0.909	10	30		ACEERN
Cc1ccc(OCC#N)c(CO)n1	85973907	573220682	/nfs/dbraw/zinc/22/06/82/573220682.db2.gz	IXJSEEAHNJSGGE-UHFFFAOYSA-N	0	0	178.191	0.785	10	30		ACEERN
CCOC(=O)[C@@H](O)CC#CC(C)C	217966538	573220787	/nfs/dbraw/zinc/22/07/87/573220787.db2.gz	HLGNVNQGERLVLY-VIFPVBQESA-N	0	0	184.235	0.960	10	30		ACEERN
O=C(CS)NC[C@@H]1CC1(F)F	717280673	573220887	/nfs/dbraw/zinc/22/08/87/573220887.db2.gz	YMHYKJHYDFTFBE-BYPYZUCNSA-N	0	0	181.207	0.688	10	30		ACEERN
N#CCNC/C=C\Cl	211919364	573220939	/nfs/dbraw/zinc/22/09/39/573220939.db2.gz	LGSSRRYGDPCNSL-UPHRSURJSA-N	0	0	130.578	0.852	10	30		ACEERN
C=C(CON)OCOC	238339209	573220959	/nfs/dbraw/zinc/22/09/59/573220959.db2.gz	DVJDCZXYKWUCPU-UHFFFAOYSA-N	0	0	133.147	0.011	10	30		ACEERN
CC(C)Oc1cnn(C[C@@H](N)C#N)c1	308518476	573220985	/nfs/dbraw/zinc/22/09/85/573220985.db2.gz	GLNILXUYIODBOL-QMMMGPOBSA-N	0	0	194.238	0.521	10	30		ACEERN
SCc1cccnn1	115865368	573221006	/nfs/dbraw/zinc/22/10/06/573221006.db2.gz	AEWZUSYDJGDMPQ-UHFFFAOYSA-N	0	0	126.184	0.906	10	30		ACEERN
CC(C)Oc1cnn(C[C@H](N)C#N)c1	308518475	573221057	/nfs/dbraw/zinc/22/10/57/573221057.db2.gz	GLNILXUYIODBOL-MRVPVSSYSA-N	0	0	194.238	0.521	10	30		ACEERN
CC[C@]1(C=O)O[C@H]1C(C)=O	238309018	573223873	/nfs/dbraw/zinc/22/38/73/573223873.db2.gz	HQSBJPSKMKUTIT-NKWVEPMBSA-N	0	0	142.154	0.322	10	30		ACEERN
C[C@@]1(NC(=O)CCC=O)CCOC1	308317768	573223932	/nfs/dbraw/zinc/22/39/32/573223932.db2.gz	WQVIQPIJYPWUQU-SECBINFHSA-N	0	0	185.223	0.261	10	30		ACEERN
C[C@@H]1COCCC1=NNCCCO	308317832	573223978	/nfs/dbraw/zinc/22/39/78/573223978.db2.gz	WTIQMUFEAWDFOW-MRVPVSSYSA-N	0	0	186.255	0.371	10	30		ACEERN
C[C@@H](C#N)OCCN1CCO[C@H](C)C1	308518068	573224078	/nfs/dbraw/zinc/22/40/78/573224078.db2.gz	GFNJJKCFUUVGEQ-VHSXEESVSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@H](C#N)OCCn1ccc(CO)c1	308518780	573224094	/nfs/dbraw/zinc/22/40/94/573224094.db2.gz	GSUXDAULZDCSFF-SECBINFHSA-N	0	0	194.234	0.909	10	30		ACEERN
Cc1cc(N)nc(N(C)C)c1C#N	238320419	573224152	/nfs/dbraw/zinc/22/41/52/573224152.db2.gz	PXLSMLYUNNYZGT-UHFFFAOYSA-N	0	0	176.223	0.910	10	30		ACEERN
C#CCOCCNc1ncc[nH]c1=O	308518405	573224187	/nfs/dbraw/zinc/22/41/87/573224187.db2.gz	PRUZMCSUTREBEC-UHFFFAOYSA-N	0	0	193.206	0.244	10	30		ACEERN
C#CC[C@H](C)NC(=O)N(C)OCC	308312413	573226723	/nfs/dbraw/zinc/22/67/23/573226723.db2.gz	SPDSGINKFDFDRB-QMMMGPOBSA-N	0	0	184.239	0.991	10	30		ACEERN
C=CC[N@H+]1CCOC[C@@H]1CCC(=O)[O-]	259383034	573226805	/nfs/dbraw/zinc/22/68/05/573226805.db2.gz	QGAXEVZIECSBQN-VIFPVBQESA-N	0	0	199.250	0.738	10	30		ACEERN
C=CCCN1CCN[C@@H](C)C1=O	115914003	573226869	/nfs/dbraw/zinc/22/68/69/573226869.db2.gz	ULECVPFUPXJINX-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C=C(C[N@H+]1CCOCC1(C)C)C(=O)[O-]	69907720	573226931	/nfs/dbraw/zinc/22/69/31/573226931.db2.gz	ITMVJQYXOACUCJ-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C)[C@]1(C)NC(=O)NN=C1N(C)C	238322069	573226933	/nfs/dbraw/zinc/22/69/33/573226933.db2.gz	OCLDNHZNYBFZHG-VIFPVBQESA-N	0	0	196.254	0.509	10	30		ACEERN
C=C[C@]1(C)C[C@H](NC(=O)OC)C(=O)O1	238321635	573227582	/nfs/dbraw/zinc/22/75/82/573227582.db2.gz	FYAWCOHXBRNHAD-IMTBSYHQSA-N	0	0	199.206	0.603	10	30		ACEERN
CN/C(=N/O)c1ccccn1	238321101	573227702	/nfs/dbraw/zinc/22/77/02/573227702.db2.gz	XVTACZCWKOAADH-UHFFFAOYSA-N	0	0	151.169	0.437	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)[C@@H](C)CC	308312003	573227755	/nfs/dbraw/zinc/22/77/55/573227755.db2.gz	RYAKBAJTVWAOAY-CIUDSAMLSA-N	0	0	183.251	0.531	10	30		ACEERN
C=C(C[N@H+]1CCC[C@@H](O)C1)C(=O)[O-]	69907731	573227804	/nfs/dbraw/zinc/22/78/04/573227804.db2.gz	PMOTXRDQXXKLHX-MRVPVSSYSA-N	0	0	185.223	0.084	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1C[C@H]1C	308319573	573227841	/nfs/dbraw/zinc/22/78/41/573227841.db2.gz	XQLOQZTUIHIGJD-ZJUUUORDSA-N	0	0	175.231	0.737	10	30		ACEERN
C=C[C@@]1(C)C[C@H](NC(=O)OC)C(=O)O1	238321836	573227855	/nfs/dbraw/zinc/22/78/55/573227855.db2.gz	FYAWCOHXBRNHAD-RCOVLWMOSA-N	0	0	199.206	0.603	10	30		ACEERN
C=C(CN1CCCC1=O)C(=O)OCC	69907269	573227897	/nfs/dbraw/zinc/22/78/97/573227897.db2.gz	PAWXWVWEGADEAJ-UHFFFAOYSA-N	0	0	197.234	0.728	10	30		ACEERN
O=C(c1cc[nH]c1)[C@@H]1CO1	259038418	573227953	/nfs/dbraw/zinc/22/79/53/573227953.db2.gz	CBBSJJDJYVFXOR-LURJTMIESA-N	0	0	137.138	0.596	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N(C)OCC	308312412	573227981	/nfs/dbraw/zinc/22/79/81/573227981.db2.gz	SPDSGINKFDFDRB-MRVPVSSYSA-N	0	0	184.239	0.991	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCCCO)[C@@H]1C	308312627	573227987	/nfs/dbraw/zinc/22/79/87/573227987.db2.gz	SYGCLFRGVDNQFC-OPRDCNLKSA-N	0	0	182.267	0.897	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCCCO)[C@@H]1C	308312625	573228082	/nfs/dbraw/zinc/22/80/82/573228082.db2.gz	SYGCLFRGVDNQFC-BBBLOLIVSA-N	0	0	182.267	0.897	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)[C@@H](C)CC	308312006	573228119	/nfs/dbraw/zinc/22/81/19/573228119.db2.gz	RYAKBAJTVWAOAY-XHNCKOQMSA-N	0	0	183.251	0.531	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H](O)C1)C(=O)[O-]	69907730	573229856	/nfs/dbraw/zinc/22/98/56/573229856.db2.gz	PMOTXRDQXXKLHX-QMMMGPOBSA-N	0	0	185.223	0.084	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1C	308319404	573229320	/nfs/dbraw/zinc/22/93/20/573229320.db2.gz	XQLOQZTUIHIGJD-NXEZZACHSA-N	0	0	175.231	0.737	10	30		ACEERN
CC[C@@H](C#N)N(C)CCC(=O)OC	50067799	573229410	/nfs/dbraw/zinc/22/94/10/573229410.db2.gz	FRLVTZYWQHJMMV-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
COC(=O)N[C@H]1CCC[C@@H]2O[C@H]12	238321111	573229425	/nfs/dbraw/zinc/22/94/25/573229425.db2.gz	QNXOHGLVJAZQIM-LYFYHCNISA-N	0	0	171.196	0.662	10	30		ACEERN
COC(=O)CC1=C(C)C(=O)CO1	238321813	573229455	/nfs/dbraw/zinc/22/94/55/573229455.db2.gz	BKMOJHDHVBJROP-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
COC(=O)CC(C)(C)C#CCO	238321001	573229462	/nfs/dbraw/zinc/22/94/62/573229462.db2.gz	ZXDFORLQPMBNHZ-UHFFFAOYSA-N	0	0	170.208	0.571	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)[C@H](C)CC	308312004	573229467	/nfs/dbraw/zinc/22/94/67/573229467.db2.gz	RYAKBAJTVWAOAY-HRDYMLBCSA-N	0	0	183.251	0.531	10	30		ACEERN
C=CCO[C@H](C)CN1C(=O)CNC1=O	308520414	573229470	/nfs/dbraw/zinc/22/94/70/573229470.db2.gz	HJMRDSQOXKZEQF-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C[C@H]1C[NH+](C/C(N)=N/O)C[C@@H]1C	86014783	573229579	/nfs/dbraw/zinc/22/95/79/573229579.db2.gz	YNBLORHAOOZEPD-BQBZGAKWSA-N	0	0	171.244	0.321	10	30		ACEERN
COC(=O)N[C@H]1C[C@@H]1CC#N	238321530	573229594	/nfs/dbraw/zinc/22/95/94/573229594.db2.gz	SVCOWMVMNIGUQP-WDSKDSINSA-N	0	0	154.169	0.645	10	30		ACEERN
C=C(C[N@H+]1CCOC[C@H]1CC)C(=O)[O-]	69907631	573229627	/nfs/dbraw/zinc/22/96/27/573229627.db2.gz	FYWHDNHOQFSFAG-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
O=C[C@@H](O)c1ccccc1O	115882380	573229688	/nfs/dbraw/zinc/22/96/88/573229688.db2.gz	XUDTYVSXWFQEFJ-MRVPVSSYSA-N	0	0	152.149	0.625	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)C(C#N)C#N)O1	123877946	573229763	/nfs/dbraw/zinc/22/97/63/573229763.db2.gz	DZNQKPYBJTZQMF-SVRRBLITSA-N	0	0	178.191	0.786	10	30		ACEERN
CC(C)=C[C@@](C)(O)C=O	86022010	573234294	/nfs/dbraw/zinc/23/42/94/573234294.db2.gz	AHOZXROBCFQVEQ-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
N#C[C@@]1(c2ccccn2)C[C@@H]1CO	115990355	573234310	/nfs/dbraw/zinc/23/43/10/573234310.db2.gz	BYEFITOGQSHULC-SCZZXKLOSA-N	0	0	174.203	0.855	10	30		ACEERN
CC1=CC(C)(C)C(=O)C(=O)C1=O	197222324	573234343	/nfs/dbraw/zinc/23/43/43/573234343.db2.gz	MGMNKJJLBXYXEU-UHFFFAOYSA-N	0	0	166.176	0.680	10	30		ACEERN
C#CC[C@H](O)[C@H](CCCO)[C@@H](O)C=C	308524813	573234401	/nfs/dbraw/zinc/23/44/01/573234401.db2.gz	ATUCMWBJNBMCQU-VWYCJHECSA-N	0	0	198.262	0.306	10	30		ACEERN
C#CC[C@@H](NN)c1ccnc(C)c1	235742024	573234404	/nfs/dbraw/zinc/23/44/04/573234404.db2.gz	IIHPXZRGBDXQTP-SNVBAGLBSA-N	0	0	175.235	0.918	10	30		ACEERN
C#CC[C@H](O)[C@@H](CCCO)[C@H](O)C=C	308524805	573234475	/nfs/dbraw/zinc/23/44/75/573234475.db2.gz	ATUCMWBJNBMCQU-AXFHLTTASA-N	0	0	198.262	0.306	10	30		ACEERN
O=CC1(c2ccc[nH]2)COC1	259389625	573234507	/nfs/dbraw/zinc/23/45/07/573234507.db2.gz	WTMLWQKYWXAJOK-UHFFFAOYSA-N	0	0	151.165	0.482	10	30		ACEERN
COC(=O)[C@H](S)C(=O)C1CC1	116014466	573234528	/nfs/dbraw/zinc/23/45/28/573234528.db2.gz	DEHNDOSGXKSIBA-ZCFIWIBFSA-N	0	0	174.221	0.437	10	30		ACEERN
C=NOCC(=O)OCC	116025360	573234610	/nfs/dbraw/zinc/23/46/10/573234610.db2.gz	STMQWJDTNRSHOH-UHFFFAOYSA-N	0	0	131.131	0.182	10	30		ACEERN
COC(=O)CCC#CC#CC=O	238322498	573234625	/nfs/dbraw/zinc/23/46/25/573234625.db2.gz	GRHMENWIENXEJV-UHFFFAOYSA-N	0	0	164.160	0.145	10	30		ACEERN
CN1CCCC[C@@H]1C#CC=O	258244230	573234745	/nfs/dbraw/zinc/23/47/45/573234745.db2.gz	QEQUFXOEGXCDEU-SECBINFHSA-N	0	0	151.209	0.673	10	30		ACEERN
COCC(C)(C)N(C)C[C@H](N)C#N	308323491	573235083	/nfs/dbraw/zinc/23/50/83/573235083.db2.gz	CZYPZHVXYVUZJV-MRVPVSSYSA-N	0	0	185.271	0.194	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CN(C)CCO1	86024135	573235210	/nfs/dbraw/zinc/23/52/10/573235210.db2.gz	TXTAFYRVKIZQLF-QMMMGPOBSA-N	0	0	169.224	0.462	10	30		ACEERN
N#CCNC(=O)OCc1ccncc1	258604944	573235220	/nfs/dbraw/zinc/23/52/20/573235220.db2.gz	OOPMNZNTNCHMND-UHFFFAOYSA-N	0	0	191.190	0.831	10	30		ACEERN
C=CC[C@H](CCOCC)NN	129147092	573235337	/nfs/dbraw/zinc/23/53/37/573235337.db2.gz	MYBPYDUTPVJAHH-MRVPVSSYSA-N	0	0	158.245	0.821	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)CC#N	689937120	573235348	/nfs/dbraw/zinc/23/53/48/573235348.db2.gz	VBWHTWMNELMVCT-RNFRBKRXSA-N	0	0	168.196	0.003	10	30		ACEERN
CCCOc1ncncc1C(N)=NO	308526543	573235392	/nfs/dbraw/zinc/23/53/92/573235392.db2.gz	BCPFLSYDRTVWHD-UHFFFAOYSA-N	0	0	196.210	0.360	10	30		ACEERN
COC(=O)[C@H](C)NCC(C)(C)C#N	129146013	573235418	/nfs/dbraw/zinc/23/54/18/573235418.db2.gz	KTIAXYMQFFXLDY-ZETCQYMHSA-N	0	0	184.239	0.687	10	30		ACEERN
CCC=C1O[C@@H](O)C=CC1=O	217992196	573235483	/nfs/dbraw/zinc/23/54/83/573235483.db2.gz	RWMIJKFTJUNIFQ-HZHJCBGQSA-N	0	0	154.165	0.405	10	30		ACEERN
N#Cc1ccc(N[C@H]2C[C@@H]2CO)nc1	306587510	573235684	/nfs/dbraw/zinc/23/56/84/573235684.db2.gz	MLPSFWWJHKKUDC-BDAKNGLRSA-N	0	0	189.218	0.746	10	30		ACEERN
N#Cc1ccc(N[C@H]2C[C@H]2CO)nc1	306587512	573235696	/nfs/dbraw/zinc/23/56/96/573235696.db2.gz	MLPSFWWJHKKUDC-IUCAKERBSA-N	0	0	189.218	0.746	10	30		ACEERN
C[C@H]1CN(C(=O)CCC=O)CCO1	308315267	573235701	/nfs/dbraw/zinc/23/57/01/573235701.db2.gz	VAJJTXVXJXYZNW-QMMMGPOBSA-N	0	0	185.223	0.213	10	30		ACEERN
C=CCN(C(=O)CCCO)C1CC1	132196625	573235717	/nfs/dbraw/zinc/23/57/17/573235717.db2.gz	UREBZGDWOJFJOB-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
CN1CCCC[C@H]1C#CC=O	258244232	573235735	/nfs/dbraw/zinc/23/57/35/573235735.db2.gz	QEQUFXOEGXCDEU-VIFPVBQESA-N	0	0	151.209	0.673	10	30		ACEERN
CCCN1C[C@H](C#N)COC1=O	259387781	573235763	/nfs/dbraw/zinc/23/57/63/573235763.db2.gz	QQPFEVAMZIJISL-ZETCQYMHSA-N	0	0	168.196	0.988	10	30		ACEERN
N#Cc1nonc1-c1cocn1	259603930	573235791	/nfs/dbraw/zinc/23/57/91/573235791.db2.gz	CZLUSJJTQAFKRG-UHFFFAOYSA-N	0	0	162.108	0.596	10	30		ACEERN
C[C@H](S)C(=O)NC1(CO)CCC1	235552616	573235808	/nfs/dbraw/zinc/23/58/08/573235808.db2.gz	KYRFTUAKGHZBOF-LURJTMIESA-N	0	0	189.280	0.336	10	30		ACEERN
C=CCN(C[C@H]([NH3+])C(=O)[O-])C1CC1	132183000	573235831	/nfs/dbraw/zinc/23/58/31/573235831.db2.gz	YVNTUDMPCMPETD-QMMMGPOBSA-N	0	0	184.239	0.049	10	30		ACEERN
C#CCCCn1ncc([N+](=O)[O-])c1N	308527880	573235857	/nfs/dbraw/zinc/23/58/57/573235857.db2.gz	RBQXYZYBWGIKJE-UHFFFAOYSA-N	0	0	194.194	0.787	10	30		ACEERN
COCC(C)(C)N(C)C[C@@H](N)C#N	308323492	573235911	/nfs/dbraw/zinc/23/59/11/573235911.db2.gz	CZYPZHVXYVUZJV-QMMMGPOBSA-N	0	0	185.271	0.194	10	30		ACEERN
N#C[C@@]1(c2ccncc2)C[C@@H]1CO	115990342	573235953	/nfs/dbraw/zinc/23/59/53/573235953.db2.gz	PDEUJCFPKQJUQX-NXEZZACHSA-N	0	0	174.203	0.855	10	30		ACEERN
N#Cc1ccncc1N1C[C@H](O)CO1	306865199	573235971	/nfs/dbraw/zinc/23/59/71/573235971.db2.gz	LOKFIWRXBQSORE-QMMMGPOBSA-N	0	0	191.190	0.066	10	30		ACEERN
COCC(=O)O[C@H]1CC[C@@H](C#N)C1	308315688	573235975	/nfs/dbraw/zinc/23/59/75/573235975.db2.gz	WNIHPMXSQDMZQV-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
CCON(C)c1nccc(C#N)c1N	306862297	573235993	/nfs/dbraw/zinc/23/59/93/573235993.db2.gz	HFBRIFGUZOYMIK-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
C=C(C)C(=O)[C@H]1CN(C)CCO1	86024143	573236024	/nfs/dbraw/zinc/23/60/24/573236024.db2.gz	TXTAFYRVKIZQLF-MRVPVSSYSA-N	0	0	169.224	0.462	10	30		ACEERN
C=C(C)C(=O)c1nc[nH]n1	86023364	573238788	/nfs/dbraw/zinc/23/87/88/573238788.db2.gz	IVVZPSRVTHJXSU-UHFFFAOYSA-N	0	0	137.142	0.564	10	30		ACEERN
CNC=CC(=O)CC(C)(C)O	238314949	573238789	/nfs/dbraw/zinc/23/87/89/573238789.db2.gz	RUTVUYUPBQHOTB-SNAWJCMRSA-N	0	0	157.213	0.450	10	30		ACEERN
CO[S@](=O)ON=C(C)C	642881492	573238792	/nfs/dbraw/zinc/23/87/92/573238792.db2.gz	GKTXKWYYUHSZJM-VIFPVBQESA-N	0	0	151.187	0.624	10	30		ACEERN
C#Cc1cccc(CNC(=O)OC)n1	238314499	573238836	/nfs/dbraw/zinc/23/88/36/573238836.db2.gz	UUWBXZBNKXGLQW-UHFFFAOYSA-N	0	0	190.202	0.919	10	30		ACEERN
COC(=O)[C@@H](C)NCC(C)(C)C#N	129146209	573238837	/nfs/dbraw/zinc/23/88/37/573238837.db2.gz	KTIAXYMQFFXLDY-SSDOTTSWSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C(C)C(=O)CN(C)C	86024155	573238844	/nfs/dbraw/zinc/23/88/44/573238844.db2.gz	FOIJPKCNMRZOLS-UHFFFAOYSA-N	0	0	127.187	0.693	10	30		ACEERN
CCN(CC(N)=NO)C(=O)C1(C)CC1	308528243	573238853	/nfs/dbraw/zinc/23/88/53/573238853.db2.gz	JTSFOXOWUYEFAH-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
CO[C@H]1C[C@@H]1C(=O)N(C)CC#N	689937118	573238924	/nfs/dbraw/zinc/23/89/24/573238924.db2.gz	VBWHTWMNELMVCT-BQBZGAKWSA-N	0	0	168.196	0.003	10	30		ACEERN
COCC(=O)O[C@@H]1CC[C@H](C#N)C1	308315687	573238964	/nfs/dbraw/zinc/23/89/64/573238964.db2.gz	WNIHPMXSQDMZQV-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
C=CCN(CC)C(=O)OCCO	132187939	573238979	/nfs/dbraw/zinc/23/89/79/573238979.db2.gz	OTGLBSWITXHHAY-UHFFFAOYSA-N	0	0	173.212	0.623	10	30		ACEERN
CO[S@@](=O)ON=C(C)C	642881488	573238986	/nfs/dbraw/zinc/23/89/86/573238986.db2.gz	GKTXKWYYUHSZJM-SECBINFHSA-N	0	0	151.187	0.624	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N(C)CC#N	689937119	573238995	/nfs/dbraw/zinc/23/89/95/573238995.db2.gz	VBWHTWMNELMVCT-NKWVEPMBSA-N	0	0	168.196	0.003	10	30		ACEERN
CCCOc1ccnc(C(N)=NO)n1	308526810	573239078	/nfs/dbraw/zinc/23/90/78/573239078.db2.gz	JIGSTOKEDYLCPU-UHFFFAOYSA-N	0	0	196.210	0.360	10	30		ACEERN
C=CCO[C@H](C)C[NH2+][C@H](C=C)C(=O)[O-]	308528409	573239100	/nfs/dbraw/zinc/23/91/00/573239100.db2.gz	BQUALFOSOOMLFE-RKDXNWHRSA-N	0	0	199.250	0.806	10	30		ACEERN
C=CCOC(=O)CCC(=O)NCC	308323728	573239101	/nfs/dbraw/zinc/23/91/01/573239101.db2.gz	DDWPRWVUVAAKAO-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+][C@H](C=C)C(=O)[O-]	308528404	573239116	/nfs/dbraw/zinc/23/91/16/573239116.db2.gz	BQUALFOSOOMLFE-DTWKUNHWSA-N	0	0	199.250	0.806	10	30		ACEERN
CO[C@H]1C[C@H]1C(=O)N(C)CC#N	689937121	573239129	/nfs/dbraw/zinc/23/91/29/573239129.db2.gz	VBWHTWMNELMVCT-RQJHMYQMSA-N	0	0	168.196	0.003	10	30		ACEERN
C=C(C)C(=O)c1cnn(C)c1N	86023376	573239187	/nfs/dbraw/zinc/23/91/87/573239187.db2.gz	GSYXYGRHBMUXCF-UHFFFAOYSA-N	0	0	165.196	0.761	10	30		ACEERN
C=CCN(C[C@@H]([NH3+])C(=O)[O-])C1CC1	132183225	573240537	/nfs/dbraw/zinc/24/05/37/573240537.db2.gz	YVNTUDMPCMPETD-MRVPVSSYSA-N	0	0	184.239	0.049	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H]1OCC	308324446	573240547	/nfs/dbraw/zinc/24/05/47/573240547.db2.gz	DNQKJNYILMGNKW-BDAKNGLRSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@@H]1OCC	308324448	573240559	/nfs/dbraw/zinc/24/05/59/573240559.db2.gz	DNQKJNYILMGNKW-IUCAKERBSA-N	0	0	181.235	0.503	10	30		ACEERN
C=CC[N@@H+](CCC)C[C@H](N)C(=O)[O-]	132182110	573240592	/nfs/dbraw/zinc/24/05/92/573240592.db2.gz	PMXXSTCQNOCPHC-QMMMGPOBSA-N	0	0	186.255	0.296	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@H]1OCC	308324447	573240836	/nfs/dbraw/zinc/24/08/36/573240836.db2.gz	DNQKJNYILMGNKW-DTWKUNHWSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H]1OCC	308324449	573240916	/nfs/dbraw/zinc/24/09/16/573240916.db2.gz	DNQKJNYILMGNKW-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
O=CC=C(O)[C@H]1CCCOC1	259046210	573240997	/nfs/dbraw/zinc/24/09/97/573240997.db2.gz	AQYKIEGRNSLRBH-ZETCQYMHSA-N	0	0	156.181	0.571	10	30		ACEERN
CC#CCCOC(=O)C1(C)COC1	308324336	573241047	/nfs/dbraw/zinc/24/10/47/573241047.db2.gz	DQUCTAXDYJAWAD-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C=CC[C@H](CO)Nc1ncc[nH]c1=O	308520872	573241379	/nfs/dbraw/zinc/24/13/79/573241379.db2.gz	SACQNJAXDDSXEN-SSDOTTSWSA-N	0	0	195.222	0.531	10	30		ACEERN
C#C[C@H](C)[C@H](C#CC=O)NC(=O)OC	238315266	573241509	/nfs/dbraw/zinc/24/15/09/573241509.db2.gz	ZWHTYAJXGGAJKF-IUCAKERBSA-N	0	0	193.202	0.183	10	30		ACEERN
COCc1ncc(C#N)n1C	259390708	573242116	/nfs/dbraw/zinc/24/21/16/573242116.db2.gz	PWBQIYOLBXHALO-UHFFFAOYSA-N	0	0	151.169	0.438	10	30		ACEERN
CN[C@@]1(C#N)CCCC[C@@]1(C#N)NC	238315507	573242130	/nfs/dbraw/zinc/24/21/30/573242130.db2.gz	XHFYBRBGEJUARL-AOOOYVTPSA-N	0	0	192.266	0.524	10	30		ACEERN
CN[C@@H](C#N)Cn1cnc(C2CC2)n1	308521828	573242131	/nfs/dbraw/zinc/24/21/31/573242131.db2.gz	YJCSKUWVAJURIF-QMMMGPOBSA-N	0	0	191.238	0.267	10	30		ACEERN
CCO/N=C/CCCO	238315276	573242595	/nfs/dbraw/zinc/24/25/95/573242595.db2.gz	IHCKVAVILIICEY-FNORWQNLSA-N	0	0	131.175	0.781	10	30		ACEERN
COC(=O)C1=CC[C@@H]2[C@H]1[C@@H]2C=O	238316200	573242760	/nfs/dbraw/zinc/24/27/60/573242760.db2.gz	ZSEARYRHFDCEES-UIISKDMLSA-N	0	0	166.176	0.551	10	30		ACEERN
N#CCC(=O)Nc1cc[nH]c1	258607963	573242825	/nfs/dbraw/zinc/24/28/25/573242825.db2.gz	AKOPHVLLPVYXOS-UHFFFAOYSA-N	0	0	149.153	0.867	10	30		ACEERN
N#Cc1ccncc1N1C[C@@H](O)CO1	306865198	573242834	/nfs/dbraw/zinc/24/28/34/573242834.db2.gz	LOKFIWRXBQSORE-MRVPVSSYSA-N	0	0	191.190	0.066	10	30		ACEERN
O=CC(F)(F)[C@@H]1CCOC1	258607497	573242852	/nfs/dbraw/zinc/24/28/52/573242852.db2.gz	VOSJVMXKQQGRFQ-RXMQYKEDSA-N	0	0	150.124	0.857	10	30		ACEERN
CC(=O)C1=CN(C)CN(C)C1	238315050	573242879	/nfs/dbraw/zinc/24/28/79/573242879.db2.gz	CMVJTOIEDZBFGN-UHFFFAOYSA-N	0	0	154.213	0.294	10	30		ACEERN
N#C[C@H]1C[C@@H](c2cnccn2)CCN1	259390508	573243020	/nfs/dbraw/zinc/24/30/20/573243020.db2.gz	AKISLHTYLAPGHW-DTWKUNHWSA-N	0	0	188.234	0.836	10	30		ACEERN
O=CC=C(O)[C@@H]1CCCOC1	259046209	573243071	/nfs/dbraw/zinc/24/30/71/573243071.db2.gz	AQYKIEGRNSLRBH-SSDOTTSWSA-N	0	0	156.181	0.571	10	30		ACEERN
CN=CNc1c(C#N)cnn1C	238315437	573243082	/nfs/dbraw/zinc/24/30/82/573243082.db2.gz	OKHHCMUGLYZLLX-UHFFFAOYSA-N	0	0	163.184	0.171	10	30		ACEERN
CN(C)C(=O)c1ccc(N)cc1C#N	238315031	573243134	/nfs/dbraw/zinc/24/31/34/573243134.db2.gz	FTBCBFPSPAJDEB-UHFFFAOYSA-N	0	0	189.218	0.842	10	30		ACEERN
N#Cc1c[nH]nc1NCCCCCO	308521342	573243261	/nfs/dbraw/zinc/24/32/61/573243261.db2.gz	SUFQLJIARUHWAU-UHFFFAOYSA-N	0	0	194.238	0.856	10	30		ACEERN
CCCN(CC(N)=O)[C@H](C#N)CC	308321309	573243330	/nfs/dbraw/zinc/24/33/30/573243330.db2.gz	BIEPOGQFHREMMI-QMMMGPOBSA-N	0	0	183.255	0.486	10	30		ACEERN
C[C@@H]1C[C@H](N(C)C)[C@@H](C#N)CN1C	259390442	573243388	/nfs/dbraw/zinc/24/33/88/573243388.db2.gz	AJECMSXNVFGBQT-UTLUCORTSA-N	0	0	181.283	0.780	10	30		ACEERN
C#C[C@@H](C)[C@H](C#CC=O)NC(=O)OC	238315296	573243425	/nfs/dbraw/zinc/24/34/25/573243425.db2.gz	ZWHTYAJXGGAJKF-BDAKNGLRSA-N	0	0	193.202	0.183	10	30		ACEERN
C[C@@H]1COC(=O)C1=NNCC1CC1	308320107	573243451	/nfs/dbraw/zinc/24/34/51/573243451.db2.gz	YACCQLCTHWLEKL-ZCFIWIBFSA-N	0	0	182.223	0.535	10	30		ACEERN
N#C[C@@H](CN)c1ccncc1	258606822	573243466	/nfs/dbraw/zinc/24/34/66/573243466.db2.gz	OTCWCJOXLFSWQG-MRVPVSSYSA-N	0	0	147.181	0.647	10	30		ACEERN
C#CCC(CC#C)N[C@H]1CCOC1=O	308522092	573243489	/nfs/dbraw/zinc/24/34/89/573243489.db2.gz	UKFCFEWKXQHKKM-JTQLQIEISA-N	0	0	191.230	0.307	10	30		ACEERN
O=C1OCCN1C/C=C\CS	211610384	573243504	/nfs/dbraw/zinc/24/35/04/573243504.db2.gz	NVKXWVZKSOLFAO-UPHRSURJSA-N	0	0	173.237	0.925	10	30		ACEERN
C#C[C@H](O)C1(OCC)CC1	238316283	573243521	/nfs/dbraw/zinc/24/35/21/573243521.db2.gz	RQPQOHMNBKMNIK-ZETCQYMHSA-N	0	0	140.182	0.550	10	30		ACEERN
Cc1onc2c1C[C@@H]1[C@@H](C#N)NC[C@@H]21	259390555	573243595	/nfs/dbraw/zinc/24/35/95/573243595.db2.gz	AKVALZCHPMMDSQ-DJLDLDEBSA-N	0	0	189.218	0.734	10	30		ACEERN
N#C[C@@H]1C[C@@H](c2cnccn2)CCN1	259390512	573243731	/nfs/dbraw/zinc/24/37/31/573243731.db2.gz	AKISLHTYLAPGHW-IUCAKERBSA-N	0	0	188.234	0.836	10	30		ACEERN
CCCOC(=O)N(C)CC#N	258607020	573243743	/nfs/dbraw/zinc/24/37/43/573243743.db2.gz	OWJXGRJJPHZWRS-UHFFFAOYSA-N	0	0	156.185	0.988	10	30		ACEERN
CC[C@@H](C)C(O)=C(C#N)C(=O)CO	308321444	573243813	/nfs/dbraw/zinc/24/38/13/573243813.db2.gz	YVNXVRALVHWMLL-RNFRBKRXSA-N	0	0	183.207	0.303	10	30		ACEERN
C#Cc1cc(C(=O)N(C)C)ccn1	238315712	573243831	/nfs/dbraw/zinc/24/38/31/573243831.db2.gz	OEHRQWIHNZPMCW-UHFFFAOYSA-N	0	0	174.203	0.765	10	30		ACEERN
C#CCCC(=O)N(C)C[C@@H](C)CO	308321575	573245440	/nfs/dbraw/zinc/24/54/40/573245440.db2.gz	BKROIZYCGBWODF-SECBINFHSA-N	0	0	183.251	0.487	10	30		ACEERN
Cc1n[nH]cc1-c1cnc(C#N)nn1	259390466	573245498	/nfs/dbraw/zinc/24/54/98/573245498.db2.gz	AJNHIHHAWDYFKU-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
COC(=O)NCCNC1=CC(=O)CC1	308320611	573245568	/nfs/dbraw/zinc/24/55/68/573245568.db2.gz	AWYUZTQTSMECNU-UHFFFAOYSA-N	0	0	198.222	0.179	10	30		ACEERN
CC[C@H](C#N)N(C)CC1(CO)CC1	308321094	573245638	/nfs/dbraw/zinc/24/56/38/573245638.db2.gz	YORPGYGLUCMXAB-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@@H](CC#N)NC(C)(CO)CO	129157714	573245668	/nfs/dbraw/zinc/24/56/68/573245668.db2.gz	PHMQVAOWHUGRBH-QMMMGPOBSA-N	0	0	186.255	0.012	10	30		ACEERN
CC(=O)CC[C@H](C=O)C(C)=O	77950282	573245687	/nfs/dbraw/zinc/24/56/87/573245687.db2.gz	WSCYQCAMZDXSLH-MRVPVSSYSA-N	0	0	156.181	0.760	10	30		ACEERN
C[C@@H]1C[C@H](N(C)C)[C@H](C#N)CN1C	259390432	573245759	/nfs/dbraw/zinc/24/57/59/573245759.db2.gz	AJECMSXNVFGBQT-BBBLOLIVSA-N	0	0	181.283	0.780	10	30		ACEERN
N#CCNCCc1noc(C2CC2)n1	308522755	573245780	/nfs/dbraw/zinc/24/57/80/573245780.db2.gz	USJPCTMHIJGHFK-UHFFFAOYSA-N	0	0	192.222	0.603	10	30		ACEERN
CC(C)[C@H](S)[C@@H]([NH3+])C(=O)[O-]	116128287	573245793	/nfs/dbraw/zinc/24/57/93/573245793.db2.gz	WKYPQDXTDPCZHT-UHNVWZDZSA-N	0	0	163.242	0.353	10	30		ACEERN
C=CCCNC(=O)[C@H](C)S	235554253	573245846	/nfs/dbraw/zinc/24/58/46/573245846.db2.gz	ZCBSBFSDWVRNPG-LURJTMIESA-N	0	0	159.254	0.997	10	30		ACEERN
C[C@@H](C#N)N(C)CC1(O)CCC1	336552618	573245964	/nfs/dbraw/zinc/24/59/64/573245964.db2.gz	FWRCCLAPROMAIP-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
N#CCN(CC#N)c1ccc(C#N)nc1	129162842	573245967	/nfs/dbraw/zinc/24/59/67/573245967.db2.gz	XKJPDTDOZPDNJO-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
C=CCCN(C)C(=O)c1c[nH]nc1N	308522681	573245981	/nfs/dbraw/zinc/24/59/81/573245981.db2.gz	ILDPHRBFJJDCFM-UHFFFAOYSA-N	0	0	194.238	0.640	10	30		ACEERN
N#CC1(S(=O)(=O)c2cc[nH]c2)CC1	259044001	573245996	/nfs/dbraw/zinc/24/59/96/573245996.db2.gz	KXLQXFFVHJRYGB-UHFFFAOYSA-N	0	0	196.231	0.845	10	30		ACEERN
CN(C)c1ncc(C#N)o1	259604363	573246013	/nfs/dbraw/zinc/24/60/13/573246013.db2.gz	DEHBPVTZGTWILI-UHFFFAOYSA-N	0	0	137.142	0.612	10	30		ACEERN
N#Cc1cc(F)cc(/C(N)=N/O)c1	116130668	573246576	/nfs/dbraw/zinc/24/65/76/573246576.db2.gz	DRAZAWXHIQWZNP-UHFFFAOYSA-N	0	0	179.154	0.792	10	30		ACEERN
NC(=O)N/C=C1\CCCSC1=O	215101923	573246628	/nfs/dbraw/zinc/24/66/28/573246628.db2.gz	GZYGJUFVUDNPSY-SNAWJCMRSA-N	0	0	186.236	0.592	10	30		ACEERN
C=C[C@@H](OCOC)[C@H]1COC(=O)N1	215102927	573246817	/nfs/dbraw/zinc/24/68/17/573246817.db2.gz	DRVXJYUNZIBDBQ-RNFRBKRXSA-N	0	0	187.195	0.270	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1C[C@H]1OC	689938347	573246841	/nfs/dbraw/zinc/24/68/41/573246841.db2.gz	ZINHTBZBHNGQMT-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
C=C[C@@H](C)[NH2+]Cc1c[nH]nc1C(=O)[O-]	308522588	573246883	/nfs/dbraw/zinc/24/68/83/573246883.db2.gz	IICGDTPXJQKGNI-ZCFIWIBFSA-N	0	0	195.222	0.772	10	30		ACEERN
CO[C@H]1C[C@H]1C(=O)NCCCC#N	689938359	573246927	/nfs/dbraw/zinc/24/69/27/573246927.db2.gz	ZINKIQHRJCWYLW-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
CC(CCO)N=Nc1cncnc1	308326078	573246931	/nfs/dbraw/zinc/24/69/31/573246931.db2.gz	GACAAZYHXQKIMT-UHFFFAOYSA-N	0	0	180.211	0.647	10	30		ACEERN
CSCC[C@H]([NH3+])C(=O)[N-]C#N	86075755	573247085	/nfs/dbraw/zinc/24/70/85/573247085.db2.gz	QURLGHCWDGKIIH-YFKPBYRVSA-N	0	0	173.241	0.504	10	30		ACEERN
CC[C@H]([NH3+])C(=O)[N-]C#N	86076001	573249209	/nfs/dbraw/zinc/24/92/09/573249209.db2.gz	SKIXZKFWLNSBJW-BYPYZUCNSA-N	0	0	127.147	0.161	10	30		ACEERN
CC(C)n1ccc(C/C(N)=N/O)n1	82866463	573249226	/nfs/dbraw/zinc/24/92/26/573249226.db2.gz	PAVXGBCUDGQVRF-UHFFFAOYSA-N	0	0	182.227	0.753	10	30		ACEERN
CC[C@@H]([NH2+]CC(C)(C)C#N)C(=O)[O-]	129177200	573249238	/nfs/dbraw/zinc/24/92/38/573249238.db2.gz	OBEJYLGGEFSPKM-SSDOTTSWSA-N	0	0	184.239	0.989	10	30		ACEERN
COC(CNC(=O)CCS)OC	145497735	573249243	/nfs/dbraw/zinc/24/92/43/573249243.db2.gz	YKUBVHRNKGRKNG-UHFFFAOYSA-N	0	0	193.268	0.041	10	30		ACEERN
CCc1cc(=O)n2c(C#N)ncc2[nH]1	527295943	573249247	/nfs/dbraw/zinc/24/92/47/573249247.db2.gz	RDTACMBHUHTBBL-UHFFFAOYSA-N	0	0	188.190	0.457	10	30		ACEERN
CC[NH2+]C(C)(C)C(=O)[N-]C#N	86075686	573249267	/nfs/dbraw/zinc/24/92/67/573249267.db2.gz	FRBDRMRPLFFDNG-UHFFFAOYSA-N	0	0	155.201	0.812	10	30		ACEERN
C=C[C@H](C)[NH2+]Cc1c[nH]nc1C(=O)[O-]	308522587	573249284	/nfs/dbraw/zinc/24/92/84/573249284.db2.gz	IICGDTPXJQKGNI-LURJTMIESA-N	0	0	195.222	0.772	10	30		ACEERN
N#Cc1[nH]nc2c(Cl)ncnc12	259391539	573249388	/nfs/dbraw/zinc/24/93/88/573249388.db2.gz	IYNYQIZKFXPEIZ-UHFFFAOYSA-N	0	0	179.570	0.878	10	30		ACEERN
C#CC[N@@H+](C)CCOC(=O)C(C)C	308322534	573249399	/nfs/dbraw/zinc/24/93/99/573249399.db2.gz	CJFMSOVDLWEYBJ-UHFFFAOYSA-N	0	0	183.251	0.751	10	30		ACEERN
C[NH2+][C@@H](C)C(=O)[N-]C#N	86076015	573249439	/nfs/dbraw/zinc/24/94/39/573249439.db2.gz	BURSIBYSCJQBQP-BYPYZUCNSA-N	0	0	127.147	0.032	10	30		ACEERN
CC(C)(C)[C@H]([NH3+])C(=O)[N-]C#N	86075657	573249461	/nfs/dbraw/zinc/24/94/61/573249461.db2.gz	AVTFIDQHDNPQIU-RXMQYKEDSA-N	0	0	155.201	0.797	10	30		ACEERN
N#C[N-]C(=O)[C@@H]1CCCCC[NH2+]1	86075691	573249540	/nfs/dbraw/zinc/24/95/40/573249540.db2.gz	IZYJBRLRHMNMCW-ZETCQYMHSA-N	0	0	167.212	0.956	10	30		ACEERN
N#C[N-]C(=O)[C@@H]([NH3+])Cc1ccccc1	86075674	573249599	/nfs/dbraw/zinc/24/95/99/573249599.db2.gz	GOOJGTSJAGIBDG-VIFPVBQESA-N	0	0	189.218	0.994	10	30		ACEERN
C#CC(=O)N(CCC)CC(=O)OC	42713577	573249678	/nfs/dbraw/zinc/24/96/78/573249678.db2.gz	FVMPLPGYHPPCRO-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
CN(C)[C@H](C=O)c1cccnc1	259391765	573249754	/nfs/dbraw/zinc/24/97/54/573249754.db2.gz	HATZDNYICFBIEF-SECBINFHSA-N	0	0	164.208	0.883	10	30		ACEERN
C=CC[C@@]1(C)C[C@@H](CO)NC1=O	197788292	573250883	/nfs/dbraw/zinc/25/08/83/573250883.db2.gz	BFPXWVJOWUXYAO-CBAPKCEASA-N	0	0	169.224	0.450	10	30		ACEERN
CC[C@H]([NH2+]CC(C)(C)C#N)C(=O)[O-]	129176979	573250914	/nfs/dbraw/zinc/25/09/14/573250914.db2.gz	OBEJYLGGEFSPKM-ZETCQYMHSA-N	0	0	184.239	0.989	10	30		ACEERN
N#Cc1nccn1-c1ncco1	259391536	573250920	/nfs/dbraw/zinc/25/09/20/573250920.db2.gz	IXWZCQAVJQCKKR-UHFFFAOYSA-N	0	0	160.136	0.732	10	30		ACEERN
CCC[C@@](C)([NH3+])C(=O)[N-]C#N	86076107	573250964	/nfs/dbraw/zinc/25/09/64/573250964.db2.gz	TYOQIMVBRVDOKZ-SSDOTTSWSA-N	0	0	155.201	0.941	10	30		ACEERN
CC[N@@H+]1CCCC[C@@H]1C#CC(=O)[O-]	258248327	573250966	/nfs/dbraw/zinc/25/09/66/573250966.db2.gz	QNEVAOFACINGOT-SECBINFHSA-N	0	0	181.235	0.949	10	30		ACEERN
C#CC(C)(C)N1C(=O)[C@H]2C[C@H]2C1=O	69680798	573250972	/nfs/dbraw/zinc/25/09/72/573250972.db2.gz	LTLASFCGYVGSHP-KNVOCYPGSA-N	0	0	177.203	0.403	10	30		ACEERN
CC#CCCOC(=O)C1CC(=O)C1	308321871	573251020	/nfs/dbraw/zinc/25/10/20/573251020.db2.gz	BRHNCCRLHNGSOH-UHFFFAOYSA-N	0	0	180.203	0.922	10	30		ACEERN
Cc1nc(-c2noc(N)c2C#N)c[nH]1	259391873	573251517	/nfs/dbraw/zinc/25/15/17/573251517.db2.gz	ANFOIKGSFLKXHS-UHFFFAOYSA-N	0	0	189.178	0.827	10	30		ACEERN
C=CCN(CCOC)C(=O)C#CC	308328250	573253819	/nfs/dbraw/zinc/25/38/19/573253819.db2.gz	HBKORGSLENFUCF-UHFFFAOYSA-N	0	0	181.235	0.671	10	30		ACEERN
C[C@H](O)CC(C)(C)CNCC#N	393621249	573253820	/nfs/dbraw/zinc/25/38/20/573253820.db2.gz	QZBSUESRENPBCN-QMMMGPOBSA-N	0	0	170.256	0.897	10	30		ACEERN
CC(=O)Nc1nc(CC#N)ns1	259391987	573253843	/nfs/dbraw/zinc/25/38/43/573253843.db2.gz	AOKRXKBOSQSBMO-UHFFFAOYSA-N	0	0	182.208	0.563	10	30		ACEERN
C#CCN(CC)C(=O)C1CC(=O)C1	308328370	573253871	/nfs/dbraw/zinc/25/38/71/573253871.db2.gz	HCYUXSXEOZHLNL-UHFFFAOYSA-N	0	0	179.219	0.447	10	30		ACEERN
COCCCNc1n[nH]cc1C#N	308328625	573253949	/nfs/dbraw/zinc/25/39/49/573253949.db2.gz	HIKRBAKNILAYIT-UHFFFAOYSA-N	0	0	180.211	0.730	10	30		ACEERN
N#CCN1C[C@H](c2cc[nH]c2)NC1=O	259395489	573255374	/nfs/dbraw/zinc/25/53/74/573255374.db2.gz	KDKJWRMNTIMXNI-MRVPVSSYSA-N	0	0	190.206	0.605	10	30		ACEERN
N#CCN1C[C@@H](c2cc[nH]c2)NC1=O	259395493	573255429	/nfs/dbraw/zinc/25/54/29/573255429.db2.gz	KDKJWRMNTIMXNI-QMMMGPOBSA-N	0	0	190.206	0.605	10	30		ACEERN
N#CC[C@H]1C(=O)CCCS1(=O)=O	259395547	573255446	/nfs/dbraw/zinc/25/54/46/573255446.db2.gz	AUYKEFFLLPCKOT-ZETCQYMHSA-N	0	0	187.220	0.046	10	30		ACEERN
COC(=O)Cc1ncc(O)cc1C#N	306594727	573255468	/nfs/dbraw/zinc/25/54/68/573255468.db2.gz	XMMMWDNJJGNUQM-UHFFFAOYSA-N	0	0	192.174	0.374	10	30		ACEERN
C=CCN1C(=O)OCC[C@H]1CO	259395096	573255509	/nfs/dbraw/zinc/25/55/09/573255509.db2.gz	RBRDYWPQRMQGOW-ZETCQYMHSA-N	0	0	171.196	0.376	10	30		ACEERN
COC(=O)c1ccnc(C#N)c1O	306593112	573255561	/nfs/dbraw/zinc/25/55/61/573255561.db2.gz	DOTWIMXXUKXWRL-UHFFFAOYSA-N	0	0	178.147	0.445	10	30		ACEERN
COC(=O)N[C@@H]1CCC[C@@H]2O[C@@H]21	238317629	573255578	/nfs/dbraw/zinc/25/55/78/573255578.db2.gz	QNXOHGLVJAZQIM-DSYKOEDSSA-N	0	0	171.196	0.662	10	30		ACEERN
N#CC[C@H]1CCOC[C@@H]1O	258611184	573255594	/nfs/dbraw/zinc/25/55/94/573255594.db2.gz	VUQAHBCWJAEEAE-BQBZGAKWSA-N	0	0	141.170	0.297	10	30		ACEERN
COC(=O)C=C=CC(C)=O	238318058	573255639	/nfs/dbraw/zinc/25/56/39/573255639.db2.gz	CWWJKTLKIVNUJF-UHFFFAOYSA-N	0	0	140.138	0.460	10	30		ACEERN
C=CC[C@@H](C)[C@H](Cn1cccn1)NN	715741932	573256270	/nfs/dbraw/zinc/25/62/70/573256270.db2.gz	WVXWLMUWNONSSI-ZJUUUORDSA-N	0	0	194.282	0.927	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C(=O)O[C@H](C)C#N	308328965	573256274	/nfs/dbraw/zinc/25/62/74/573256274.db2.gz	HOXIQUWAVYQQQK-GJMOJQLCSA-N	0	0	183.207	0.867	10	30		ACEERN
N#Cc1ncn(-c2cccc(N)c2)c1N	238637660	573256851	/nfs/dbraw/zinc/25/68/51/573256851.db2.gz	RDDBJGTVXKDOPH-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
N#CC[C@H]1CCOC[C@H]1O	258611190	573256936	/nfs/dbraw/zinc/25/69/36/573256936.db2.gz	VUQAHBCWJAEEAE-NKWVEPMBSA-N	0	0	141.170	0.297	10	30		ACEERN
Cn1c(=O)c2ccc(C#N)cc2n1C	257981450	573256984	/nfs/dbraw/zinc/25/69/84/573256984.db2.gz	ZSZQUUAIMMSKMX-UHFFFAOYSA-N	0	0	187.202	0.749	10	30		ACEERN
C#C[C@H](C)[C@@H](C#CC=O)NC(=O)OC	238319316	573257000	/nfs/dbraw/zinc/25/70/00/573257000.db2.gz	ZWHTYAJXGGAJKF-DTWKUNHWSA-N	0	0	193.202	0.183	10	30		ACEERN
C=CC[C@H](C)[C@@H](Cn1cncn1)NN	715739189	573257005	/nfs/dbraw/zinc/25/70/05/573257005.db2.gz	LMLDOXPXBNRIGJ-DTWKUNHWSA-N	0	0	195.270	0.322	10	30		ACEERN
CCC[NH2+]CC#CC(=O)[O-]	259054603	573257365	/nfs/dbraw/zinc/25/73/65/573257365.db2.gz	BBKICMRXXGEFDP-UHFFFAOYSA-N	0	0	141.170	0.074	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NCCCCC#N	689940237	573257802	/nfs/dbraw/zinc/25/78/02/573257802.db2.gz	GRQMFMALGAPJAX-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H](CO)NC(=O)COCCC	308329050	573257971	/nfs/dbraw/zinc/25/79/71/573257971.db2.gz	HQVAQXJFSKARTP-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C[C@H](S)C(=O)NCc1ccn(C)n1	235558335	573258083	/nfs/dbraw/zinc/25/80/83/573258083.db2.gz	CADSLTDXKZTTQK-LURJTMIESA-N	0	0	199.279	0.355	10	30		ACEERN
NC(=S)c1cccc(/C=N/O)n1	105387912	573259825	/nfs/dbraw/zinc/25/98/25/573259825.db2.gz	NQVDFJYNILXRPE-RUDMXATFSA-N	0	0	181.220	0.524	10	30		ACEERN
CCOC1CC(=NNCCO)C1	393513025	573259939	/nfs/dbraw/zinc/25/99/39/573259939.db2.gz	ZAWGOHCCBZISMR-UHFFFAOYSA-N	0	0	172.228	0.123	10	30		ACEERN
CC(=O)/C=C/C(=O)N1CCCC1	142313150	573259966	/nfs/dbraw/zinc/25/99/66/573259966.db2.gz	SLYZGFAXJZJZHZ-SNAWJCMRSA-N	0	0	167.208	0.754	10	30		ACEERN
Cc1nc(C)n(C)c1C[C@@H](N)C#N	259398796	573260995	/nfs/dbraw/zinc/26/09/95/573260995.db2.gz	BDJBAYYIRDPIJA-MRVPVSSYSA-N	0	0	178.239	0.430	10	30		ACEERN
O=C1CCC(=O)C1=C1CCCCN1	105370300	573261054	/nfs/dbraw/zinc/26/10/54/573261054.db2.gz	KRMBKYINCLVHSC-UHFFFAOYSA-N	0	0	179.219	0.946	10	30		ACEERN
CC1=C/C(=N\O)C(NO)=NC1=N	105439186	573261063	/nfs/dbraw/zinc/26/10/63/573261063.db2.gz	CTYUUMREXSCYNH-RUDMXATFSA-N	0	0	168.156	0.131	10	30		ACEERN
CS(=O)(=O)c1cc(C#N)ns1	259393991	573261365	/nfs/dbraw/zinc/26/13/65/573261365.db2.gz	AUGURJPKYJTMJS-UHFFFAOYSA-N	0	0	188.233	0.418	10	30		ACEERN
COC(OC)[C@H](F)C=O	257984969	573269229	/nfs/dbraw/zinc/26/92/29/573269229.db2.gz	KBRJSRCNLWROCF-SCSAIBSYSA-N	0	0	136.122	0.142	10	30		ACEERN
CNC(=O)C=NOCc1ccccc1	308339144	573270213	/nfs/dbraw/zinc/27/02/13/573270213.db2.gz	WRINVBKLZKYUHT-UHFFFAOYSA-N	0	0	192.218	0.935	10	30		ACEERN
Nc1cc(CS)no1	257985094	573270265	/nfs/dbraw/zinc/27/02/65/573270265.db2.gz	XJPHFECBIXMALZ-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
CN(Cc1cscn1)C[C@H]1CO1	42864636	573270314	/nfs/dbraw/zinc/27/03/14/573270314.db2.gz	OHOLBYXTZRZBSK-QMMMGPOBSA-N	0	0	184.264	0.974	10	30		ACEERN
CN(C)C=NC(=O)C(=O)NC(C)(C)C	308338455	573270431	/nfs/dbraw/zinc/27/04/31/573270431.db2.gz	FZVRVWRGFAIINU-UHFFFAOYSA-N	0	0	199.254	0.018	10	30		ACEERN
CC#C[C@](C)(O)[C@@H](O)CC	142486735	573270433	/nfs/dbraw/zinc/27/04/33/573270433.db2.gz	HOMFMTUEWBGOLK-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
C=C(CC(=O)[O-])[C@H]1CCC[NH2+]1	258273869	573270687	/nfs/dbraw/zinc/27/06/87/573270687.db2.gz	SDIDPCVINACFEU-SSDOTTSWSA-N	0	0	155.197	0.769	10	30		ACEERN
CN1C=CC(=O)C(F)(F)C1=O	142473471	573270720	/nfs/dbraw/zinc/27/07/20/573270720.db2.gz	BYMUIYVDQRTDRX-UHFFFAOYSA-N	0	0	161.107	0.177	10	30		ACEERN
C=C(C)[C@@H](NC1CC1)C(=O)OC	158894020	573270755	/nfs/dbraw/zinc/27/07/55/573270755.db2.gz	NKMCLBZGUPVOOX-MRVPVSSYSA-N	0	0	169.224	0.856	10	30		ACEERN
COCCC(=O)CS	238328706	573270790	/nfs/dbraw/zinc/27/07/90/573270790.db2.gz	RIKSNKMAOXAHOP-UHFFFAOYSA-N	0	0	134.200	0.522	10	30		ACEERN
CCc1nc(C#N)c2n1CCNC2	238328658	573270890	/nfs/dbraw/zinc/27/08/90/573270890.db2.gz	SCYVHIJGZDNYDI-UHFFFAOYSA-N	0	0	176.223	0.420	10	30		ACEERN
CC(C)[N@@H+]1CC[C@H](C#CC(=O)[O-])C1	258273817	573271002	/nfs/dbraw/zinc/27/10/02/573271002.db2.gz	SCATXXVTMWFVJP-VIFPVBQESA-N	0	0	181.235	0.805	10	30		ACEERN
COC(=O)[C@H]1CC(=O)C(CO)=C(C)C1	238329506	573271006	/nfs/dbraw/zinc/27/10/06/573271006.db2.gz	QROJNWMKCQYLFV-SSDOTTSWSA-N	0	0	198.218	0.447	10	30		ACEERN
C[C@@H]1CC(=O)C=CC1=O	105572889	573271052	/nfs/dbraw/zinc/27/10/52/573271052.db2.gz	GMRGZEZAZUUZDQ-RXMQYKEDSA-N	0	0	124.139	0.721	10	30		ACEERN
CCCNC(=O)ON=C(C#N)N(C)C	308338297	573273166	/nfs/dbraw/zinc/27/31/66/573273166.db2.gz	MVBOAOAKKNPABZ-UHFFFAOYSA-N	0	0	198.226	0.521	10	30		ACEERN
CC1(C)CN(CCS)C(=O)N1	142420192	573273241	/nfs/dbraw/zinc/27/32/41/573273241.db2.gz	LVUOJBNLQKBISS-UHFFFAOYSA-N	0	0	174.269	0.720	10	30		ACEERN
COC(C)(C)[C@@H]1OC=CC1=O	238330409	573275497	/nfs/dbraw/zinc/27/54/97/573275497.db2.gz	GPRWQZGTCVUTNT-SSDOTTSWSA-N	0	0	156.181	0.893	10	30		ACEERN
N#CC1(N2CCCCCC2)CNC1	86161391	573275746	/nfs/dbraw/zinc/27/57/46/573275746.db2.gz	HJJFQXZYSRJWOH-UHFFFAOYSA-N	0	0	179.267	0.728	10	30		ACEERN
O=C[C@H](O)[C@H]1Cc2ccccc2N1	116394021	573275895	/nfs/dbraw/zinc/27/58/95/573275895.db2.gz	YSIXLVPEQCLQPN-ZJUUUORDSA-N	0	0	177.203	0.583	10	30		ACEERN
C#CC[C@H](CC)NC(=O)c1ccn[nH]1	126032376	573275916	/nfs/dbraw/zinc/27/59/16/573275916.db2.gz	CTQZYNHWKFXVRZ-QMMMGPOBSA-N	0	0	191.234	0.941	10	30		ACEERN
O=C[C@@H](O)Cc1ccccc1F	116394201	573275999	/nfs/dbraw/zinc/27/59/99/573275999.db2.gz	WHZPYTCNTGZBGY-QMMMGPOBSA-N	0	0	168.167	0.928	10	30		ACEERN
N#CC1(Nc2ccccc2)CNC1	86161309	573276033	/nfs/dbraw/zinc/27/60/33/573276033.db2.gz	UBYLMJOGPVTTQM-UHFFFAOYSA-N	0	0	173.219	0.964	10	30		ACEERN
CCCN[C@]1(C#N)CCCNC1	86161401	573276041	/nfs/dbraw/zinc/27/60/41/573276041.db2.gz	IZUZAEKDTRSICM-VIFPVBQESA-N	0	0	167.256	0.632	10	30		ACEERN
C=CCN[C@]1(C#N)CCCNC1	86161501	573276129	/nfs/dbraw/zinc/27/61/29/573276129.db2.gz	GYXJLLDRTCBTEJ-VIFPVBQESA-N	0	0	165.240	0.408	10	30		ACEERN
CCSC(C=O)=C(C)O	105578354	573276183	/nfs/dbraw/zinc/27/61/83/573276183.db2.gz	NHJZWFVFSCRQKX-LURJTMIESA-N	0	0	146.211	0.896	10	30		ACEERN
O=C[C@@H](O)[C@@H]1Cc2ccccc2N1	116394017	573276220	/nfs/dbraw/zinc/27/62/20/573276220.db2.gz	YSIXLVPEQCLQPN-VHSXEESVSA-N	0	0	177.203	0.583	10	30		ACEERN
N#CC1(NC2CCCC2)CNC1	86161364	573276242	/nfs/dbraw/zinc/27/62/42/573276242.db2.gz	LXSBZJUFXNGANX-UHFFFAOYSA-N	0	0	165.240	0.384	10	30		ACEERN
C=CCN[C@@]1(C#N)CCCNC1	86161502	573279108	/nfs/dbraw/zinc/27/91/08/573279108.db2.gz	GYXJLLDRTCBTEJ-SECBINFHSA-N	0	0	165.240	0.408	10	30		ACEERN
C#CC[C@H]1C=CC[C@@H](C(=O)OC)N1	238330672	573279143	/nfs/dbraw/zinc/27/91/43/573279143.db2.gz	UZAWRLMOWWTIBP-IUCAKERBSA-N	0	0	179.219	0.469	10	30		ACEERN
N#CC1(NCc2ccccc2)CNC1	86161326	573279459	/nfs/dbraw/zinc/27/94/59/573279459.db2.gz	SOPKXRNYXWWYBK-UHFFFAOYSA-N	0	0	187.246	0.642	10	30		ACEERN
O=C[C@@H](O)CC1CCOCC1	116394099	573280964	/nfs/dbraw/zinc/28/09/64/573280964.db2.gz	PWCPSNWVKPEMPX-QMMMGPOBSA-N	0	0	158.197	0.363	10	30		ACEERN
CN1CCC(=O)C[C@H]1CCC#N	238331600	573280991	/nfs/dbraw/zinc/28/09/91/573280991.db2.gz	RSDHPNYPIZTYIH-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)[C@@H]1CCOC1	308539930	573281010	/nfs/dbraw/zinc/28/10/10/573281010.db2.gz	SZAJGHXSUZWEET-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
C=C(C)[C@@H](NC)C(=O)OCC	158893021	573281105	/nfs/dbraw/zinc/28/11/05/573281105.db2.gz	OPYRFNNSRAFRPI-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
CNC(=O)C[C@@H]1CC(=O)C=C(OC)C1	238333068	573281319	/nfs/dbraw/zinc/28/13/19/573281319.db2.gz	UNTWEXJGRZDOJV-SSDOTTSWSA-N	0	0	197.234	0.632	10	30		ACEERN
C=CCN1C(=O)C[C@H](CO)C1(C)C	259401450	573281547	/nfs/dbraw/zinc/28/15/47/573281547.db2.gz	XRCDCCMNDXGORK-MRVPVSSYSA-N	0	0	183.251	0.792	10	30		ACEERN
CCn1ccn(CCC[C@@H]2CO2)c1=O	308538390	573281667	/nfs/dbraw/zinc/28/16/67/573281667.db2.gz	SMXUHTREEWFALA-SECBINFHSA-N	0	0	196.250	0.849	10	30		ACEERN
C=C(C)[C@H](O)C(C)(OC)OC	238331903	573281717	/nfs/dbraw/zinc/28/17/17/573281717.db2.gz	MTWGVWOWOGHFKV-ZETCQYMHSA-N	0	0	160.213	0.932	10	30		ACEERN
CCN(CC=O)CCOC	105789531	573281758	/nfs/dbraw/zinc/28/17/58/573281758.db2.gz	FUBYMDNIZPIASU-UHFFFAOYSA-N	0	0	145.202	0.154	10	30		ACEERN
CCn1ccn(CCC[C@H]2CO2)c1=O	308538396	573281875	/nfs/dbraw/zinc/28/18/75/573281875.db2.gz	SMXUHTREEWFALA-VIFPVBQESA-N	0	0	196.250	0.849	10	30		ACEERN
CN1[C@@H]2C[C@@H](C#N)[C@H]1C=CC2=O	197279533	573281932	/nfs/dbraw/zinc/28/19/32/573281932.db2.gz	QDBIHSMOIHGMLN-XLPZGREQSA-N	0	0	162.192	0.338	10	30		ACEERN
Cc1ccc(S(=O)(=O)N=CN)cc1	197269463	573281937	/nfs/dbraw/zinc/28/19/37/573281937.db2.gz	AXJTXNOSSZHWQW-UHFFFAOYSA-N	0	0	198.247	0.671	10	30		ACEERN
C=CCCCNC(=O)c1nc(N)n[nH]1	308533876	573283594	/nfs/dbraw/zinc/28/35/94/573283594.db2.gz	KWNJHYCGLXYTHB-UHFFFAOYSA-N	0	0	195.226	0.083	10	30		ACEERN
C#CC[C@H](O)CC#N	197267943	573283677	/nfs/dbraw/zinc/28/36/77/573283677.db2.gz	VPCFPKCVJMJQBX-LURJTMIESA-N	0	0	109.128	0.284	10	30		ACEERN
CO[C@@H]1C[C@@H](C=O)CO1	238332155	573283741	/nfs/dbraw/zinc/28/37/41/573283741.db2.gz	GPBISXNOOOPDIB-WDSKDSINSA-N	0	0	130.143	0.194	10	30		ACEERN
CC(=NN)c1c(C)nn(C)c1C	388467099	573283760	/nfs/dbraw/zinc/28/37/60/573283760.db2.gz	KAJAPRJMQNFVRW-UHFFFAOYSA-N	0	0	166.228	0.720	10	30		ACEERN
Cc1ccc(=O)n(CCC[C@H]2CO2)n1	308538442	573283797	/nfs/dbraw/zinc/28/37/97/573283797.db2.gz	SNDVXUAPRBCIQH-VIFPVBQESA-N	0	0	194.234	0.731	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)CCOC	126048340	573283840	/nfs/dbraw/zinc/28/38/40/573283840.db2.gz	YMDZHLFODQLZDD-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
CCN[C@H](C#N)Cn1cc(OC)cn1	308539479	573283856	/nfs/dbraw/zinc/28/38/56/573283856.db2.gz	MDSXPWWZINPULK-MRVPVSSYSA-N	0	0	194.238	0.393	10	30		ACEERN
Cn1cc(Cn2cccc2C#N)nn1	236092422	573284001	/nfs/dbraw/zinc/28/40/01/573284001.db2.gz	VXAHZEYVQOODKA-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
C/N=C1/O[C@H](C)[C@@H](C)[C@@H]1C(=O)NC	238332557	573284397	/nfs/dbraw/zinc/28/43/97/573284397.db2.gz	XSRHCZBNDUHTTI-JZDUBNHESA-N	0	0	184.239	0.432	10	30		ACEERN
C=CCNCc1ncn(C)n1	236087843	573284434	/nfs/dbraw/zinc/28/44/34/573284434.db2.gz	NXJISVQEQGMFRN-UHFFFAOYSA-N	0	0	152.201	0.091	10	30		ACEERN
C#Cc1cc(OC)ncc1C(=O)OC	238332844	573284448	/nfs/dbraw/zinc/28/44/48/573284448.db2.gz	QKIMCIMVRXSBRH-UHFFFAOYSA-N	0	0	191.186	0.858	10	30		ACEERN
C#C[C@@H]1O[C@@H](CO)C=C[C@H]1OCC=C	393660431	573284521	/nfs/dbraw/zinc/28/45/21/573284521.db2.gz	UTEBWUPGMPOPOW-OUAUKWLOSA-N	0	0	194.230	0.507	10	30		ACEERN
C/N=C1/O[C@H](C)[C@H](C)[C@@H]1C(=O)NC	238332412	573284630	/nfs/dbraw/zinc/28/46/30/573284630.db2.gz	XSRHCZBNDUHTTI-PPPYOVPWSA-N	0	0	184.239	0.432	10	30		ACEERN
Cc1nnc(-c2cc(C#N)on2)n1C	259402790	573284690	/nfs/dbraw/zinc/28/46/90/573284690.db2.gz	HCQLCQMZTZCSGM-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
CO[C@@H]1C[C@@H](O)C(=O)C(C)C1=O	238333184	573284832	/nfs/dbraw/zinc/28/48/32/573284832.db2.gz	NQTOFMAYEYRDOR-PHDIDXHHSA-N	0	0	172.180	0.167	10	30		ACEERN
CN(C)c1nccc(CC#N)n1	82924615	573284855	/nfs/dbraw/zinc/28/48/55/573284855.db2.gz	SGJCNJDNOQZKEY-UHFFFAOYSA-N	0	0	162.196	0.609	10	30		ACEERN
C#CC[C@H](CC)NC(=O)[C@H](C)OC	126049053	573285089	/nfs/dbraw/zinc/28/50/89/573285089.db2.gz	IRUFVOXAMXPXRM-IUCAKERBSA-N	0	0	183.251	0.939	10	30		ACEERN
CN(CC=O)C(=O)[C@H]1CC=CCC1	714669786	573285111	/nfs/dbraw/zinc/28/51/11/573285111.db2.gz	MERPNAQZZKOIEM-VIFPVBQESA-N	0	0	181.235	1.000	10	30		ACEERN
N#CC1(C(=O)c2ccccn2)COC1	259066936	573285361	/nfs/dbraw/zinc/28/53/61/573285361.db2.gz	GOFLWCYQOMKNHL-UHFFFAOYSA-N	0	0	188.186	0.804	10	30		ACEERN
C[C@H](OCCn1cccn1)C(N)=NO	308537958	573285365	/nfs/dbraw/zinc/28/53/65/573285365.db2.gz	LVGBMOKGHILPPJ-ZETCQYMHSA-N	0	0	198.226	0.035	10	30		ACEERN
N#CCN[C@H](CO)c1ccccc1F	308540181	573285439	/nfs/dbraw/zinc/28/54/39/573285439.db2.gz	ITWGUWQJZSTRCN-SNVBAGLBSA-N	0	0	194.209	0.972	10	30		ACEERN
O=CCc1nc(-c2ccccn2)no1	257992546	573285530	/nfs/dbraw/zinc/28/55/30/573285530.db2.gz	LQGOTNTVBWLYQC-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
Cn1cncc1-c1noc(CC#N)n1	236101028	573285560	/nfs/dbraw/zinc/28/55/60/573285560.db2.gz	KSDMWLACPVLIFU-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
C=C[C@@H](O)C/C(C)=N\OC	238334831	573285563	/nfs/dbraw/zinc/28/55/63/573285563.db2.gz	MUPVOZAHJORTOZ-QHRPWQPMSA-N	0	0	143.186	0.946	10	30		ACEERN
C#C[C@H](O)[P@](=O)(CC)OC	238324549	573286211	/nfs/dbraw/zinc/28/62/11/573286211.db2.gz	PMYZGOTTXZIARO-LDWIPMOCSA-N	0	0	162.125	0.882	10	30		ACEERN
C=C(CC(=O)OC)CN1CCOCC1	258277976	573286430	/nfs/dbraw/zinc/28/64/30/573286430.db2.gz	SIYLDFYTCAHNJI-UHFFFAOYSA-N	0	0	199.250	0.438	10	30		ACEERN
C#C[C@@H](O)[P@](=O)(CC)OC	238324564	573286474	/nfs/dbraw/zinc/28/64/74/573286474.db2.gz	PMYZGOTTXZIARO-WKEGUHRASA-N	0	0	162.125	0.882	10	30		ACEERN
CCOc1cc(C#N)ncn1	260220736	573288290	/nfs/dbraw/zinc/28/82/90/573288290.db2.gz	RHTXUUYCYJKSLO-UHFFFAOYSA-N	0	0	149.153	0.747	10	30		ACEERN
CN(CC=O)Cc1csnn1	714669873	573288380	/nfs/dbraw/zinc/28/83/80/573288380.db2.gz	PPCKEJNZCMNAGC-UHFFFAOYSA-N	0	0	171.225	0.169	10	30		ACEERN
C[C@@H](CO)CNc1n[nH]cc1C#N	306498092	573288448	/nfs/dbraw/zinc/28/84/48/573288448.db2.gz	SVCQADUSFAFJSL-ZCFIWIBFSA-N	0	0	180.211	0.322	10	30		ACEERN
CC[S@](=O)CCNC[C@@H](C)C#N	217331078	573290825	/nfs/dbraw/zinc/29/08/25/573290825.db2.gz	VVORHQHZBFTKOT-UFBFGSQYSA-N	0	0	188.296	0.504	10	30		ACEERN
C=C[C@H](O)C(=C)C(=O)OC	238353056	573290938	/nfs/dbraw/zinc/29/09/38/573290938.db2.gz	UYBJGXMHDPMKPR-LURJTMIESA-N	0	0	142.154	0.263	10	30		ACEERN
C[C@H](O)CNN=Cc1cscn1	393499121	573290946	/nfs/dbraw/zinc/29/09/46/573290946.db2.gz	XNFMVVSABYBLCP-LURJTMIESA-N	0	0	185.252	0.447	10	30		ACEERN
CC(=O)[C@]1(C)C(=O)C=C(C)N1C	238325427	573294017	/nfs/dbraw/zinc/29/40/17/573294017.db2.gz	AEJPSQPWUBCVDH-SECBINFHSA-N	0	0	167.208	0.752	10	30		ACEERN
C[C@@]1(CCCO)OC[C@@H](CC#N)O1	258621937	573294221	/nfs/dbraw/zinc/29/42/21/573294221.db2.gz	KUZXSGDJZBGFQQ-RKDXNWHRSA-N	0	0	185.223	0.804	10	30		ACEERN
N#Cc1cc(CO)ccc1NN	306895947	573295509	/nfs/dbraw/zinc/29/55/09/573295509.db2.gz	OIAHFSADMGLCIA-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)CCC=O	393582147	573295533	/nfs/dbraw/zinc/29/55/33/573295533.db2.gz	KHGOOOGFJBCNTP-QMMMGPOBSA-N	0	0	182.223	0.726	10	30		ACEERN
N#CCSC1COC1	86195221	573296479	/nfs/dbraw/zinc/29/64/79/573296479.db2.gz	ALEGGIXTGWLRHH-UHFFFAOYSA-N	0	0	129.184	0.642	10	30		ACEERN
COC(C=O)(CF)OC	238336095	573296515	/nfs/dbraw/zinc/29/65/15/573296515.db2.gz	OCXPSCNPZGQOJC-UHFFFAOYSA-N	0	0	136.122	0.144	10	30		ACEERN
C[C@@](N)(C#N)CSC1COC1	86195733	573296561	/nfs/dbraw/zinc/29/65/61/573296561.db2.gz	DAUMOPDXSVYVJN-SSDOTTSWSA-N	0	0	172.253	0.359	10	30		ACEERN
CO[C@H]1O[C@H](C=O)[C@H](OC)C[C@@H]1C	238335429	573296630	/nfs/dbraw/zinc/29/66/30/573296630.db2.gz	DIFNZCABFQPISA-KDXUFGMBSA-N	0	0	188.223	0.598	10	30		ACEERN
CO/N=C1/CCCC[C@@H]1O	238336260	573296934	/nfs/dbraw/zinc/29/69/34/573296934.db2.gz	QYNCJJSDPJWRQT-VQKCLUMFSA-N	0	0	143.186	0.924	10	30		ACEERN
N#Cc1ccc2[nH]cnc2c1CO	307037902	573296993	/nfs/dbraw/zinc/29/69/93/573296993.db2.gz	ZTIHXABMDMGJSN-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
C[C@@H](C#N)N1CCC(OCCO)CC1	132350412	573298154	/nfs/dbraw/zinc/29/81/54/573298154.db2.gz	ICTADOWMCMELMH-VIFPVBQESA-N	0	0	198.266	0.372	10	30		ACEERN
C=C1C(=O)[C@H](C)C[C@@H]1C(=O)OC	238336157	573297749	/nfs/dbraw/zinc/29/77/49/573297749.db2.gz	NCPKZJIFWTZZNJ-VDTYLAMSSA-N	0	0	168.192	0.941	10	30		ACEERN
C[C@@H](SC1COC1)/C(N)=N/O	86195257	573297760	/nfs/dbraw/zinc/29/77/60/573297760.db2.gz	MHGHLMLFKMTVPY-SCSAIBSYSA-N	0	0	176.241	0.253	10	30		ACEERN
C[C@](N)(C#N)CSC1COC1	86195732	573297781	/nfs/dbraw/zinc/29/77/81/573297781.db2.gz	DAUMOPDXSVYVJN-ZETCQYMHSA-N	0	0	172.253	0.359	10	30		ACEERN
N#Cc1ccc2c(c1)[C@@H](O)NC2=O	307040512	573297815	/nfs/dbraw/zinc/29/78/15/573297815.db2.gz	JLGPFAVMIVOUHR-SECBINFHSA-N	0	0	174.159	0.293	10	30		ACEERN
Cc1cc([C@H]2CCN(C)[C@@H]2C=O)on1	238335496	573297894	/nfs/dbraw/zinc/29/78/94/573297894.db2.gz	HAIIEBJNEZBSBA-DTWKUNHWSA-N	0	0	194.234	0.970	10	30		ACEERN
C[C@H](C#N)N1CCC(OCCO)CC1	132350630	573297931	/nfs/dbraw/zinc/29/79/31/573297931.db2.gz	ICTADOWMCMELMH-SECBINFHSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1nnccc1C#N	206071550	573298007	/nfs/dbraw/zinc/29/80/07/573298007.db2.gz	PRYXLFWAEWNRDW-UHFFFAOYSA-N	0	0	119.127	0.657	10	30		ACEERN
N#Cc1ccc(CO)c(NN)c1	307035982	573298023	/nfs/dbraw/zinc/29/80/23/573298023.db2.gz	XXNGUQZSYXYVAG-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
COC(=O)Cc1cnc(C#N)c(C)c1	307033709	573298062	/nfs/dbraw/zinc/29/80/62/573298062.db2.gz	UDQVDFOKNSCIGF-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
CO[C@@H]1OC=C[C@H]1CC=O	238340601	573305982	/nfs/dbraw/zinc/30/59/82/573305982.db2.gz	GDYVUVGWIXWANO-RNFRBKRXSA-N	0	0	142.154	0.708	10	30		ACEERN
C=C(C)[C@@H](O)C#CC(=O)OC	238348537	573306019	/nfs/dbraw/zinc/30/60/19/573306019.db2.gz	ZETCFKRAJWHTOS-ZETCQYMHSA-N	0	0	154.165	0.100	10	30		ACEERN
Cc1[nH]c(-c2nncn2C)nc1C#N	259409353	573306047	/nfs/dbraw/zinc/30/60/47/573306047.db2.gz	HOGHTXQZRJBQDJ-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
CC[C@H](C#N)NCC[S@@](=O)CC	217331787	573306284	/nfs/dbraw/zinc/30/62/84/573306284.db2.gz	VDARRGQYBYTPKM-PELKAZGASA-N	0	0	188.296	0.647	10	30		ACEERN
CO[C@H]1CC(=O)C=C[C@@H]1CO	238340574	573308269	/nfs/dbraw/zinc/30/82/69/573308269.db2.gz	CKRQPXPEIYQVIY-SVRRBLITSA-N	0	0	156.181	0.139	10	30		ACEERN
N#Cc1ccccc1NCNN	258624333	573308370	/nfs/dbraw/zinc/30/83/70/573308370.db2.gz	JWABDJFVAZMQAY-UHFFFAOYSA-N	0	0	162.196	0.391	10	30		ACEERN
C[C@@H](CC(N)=NO)NC(=O)C1(C)CC1	308545150	573308420	/nfs/dbraw/zinc/30/84/20/573308420.db2.gz	PHTWYMGNLPTOGQ-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
N#CCCN1CCC(=O)NC1=S	224860647	573308430	/nfs/dbraw/zinc/30/84/30/573308430.db2.gz	KXLLDGVTBNLKFW-UHFFFAOYSA-N	0	0	183.236	0.007	10	30		ACEERN
N#Cc1[nH]cc2c(N)ncnc12	259606293	573308447	/nfs/dbraw/zinc/30/84/47/573308447.db2.gz	DHBCZUKPMVSZTJ-UHFFFAOYSA-N	0	0	159.152	0.412	10	30		ACEERN
CN(C)c1cc(N(C)CC#N)ncn1	258624284	573308466	/nfs/dbraw/zinc/30/84/66/573308466.db2.gz	DEINJJPNNQKUTK-UHFFFAOYSA-N	0	0	191.238	0.502	10	30		ACEERN
CCC/C=C\C#CC(N)=O	214786154	573309861	/nfs/dbraw/zinc/30/98/61/573309861.db2.gz	BSFALDPDRQICTI-PLNGDYQASA-N	0	0	137.182	0.831	10	30		ACEERN
O=CC#C[C@H]1CCCO1	258255197	573309866	/nfs/dbraw/zinc/30/98/66/573309866.db2.gz	QVAMYXBSCNSETG-ZETCQYMHSA-N	0	0	124.139	0.368	10	30		ACEERN
CC(C)C1(O)CN([C@@H](C)C=O)C1	642830543	573310003	/nfs/dbraw/zinc/31/00/03/573310003.db2.gz	PVYVAIMCQOLPPX-QMMMGPOBSA-N	0	0	171.240	0.277	10	30		ACEERN
N#Cc1c(CO)cccc1NN	306918562	573310025	/nfs/dbraw/zinc/31/00/25/573310025.db2.gz	IKGMEEPREWIOKD-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
C=CS(=O)(=O)c1ccncc1C#N	306915136	573310075	/nfs/dbraw/zinc/31/00/75/573310075.db2.gz	VNGQCUVELIGOAW-UHFFFAOYSA-N	0	0	194.215	0.870	10	30		ACEERN
C=CCCN(C)c1cnc(CO)cn1	308543044	573310084	/nfs/dbraw/zinc/31/00/84/573310084.db2.gz	NDUXBQUSZOMPIT-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
COC(=O)/C=C/C#C/C=C/CO	238344815	573310129	/nfs/dbraw/zinc/31/01/29/573310129.db2.gz	GUADOGNNJRLMSZ-YDFGWWAZSA-N	0	0	166.176	0.268	10	30		ACEERN
C#Cc1cc(=O)[nH]cc1C	209761942	573310357	/nfs/dbraw/zinc/31/03/57/573310357.db2.gz	CTQPFKWNSYYIMK-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
C=CC[C@@H](C=O)OCOC	238347005	573314070	/nfs/dbraw/zinc/31/40/70/573314070.db2.gz	ZXFBUDUCFAXWSN-ZETCQYMHSA-N	0	0	144.170	0.751	10	30		ACEERN
COC(=O)C#CC(=O)C(C)(C)C	238346960	573314098	/nfs/dbraw/zinc/31/40/98/573314098.db2.gz	SKGRTIWSOCERLO-UHFFFAOYSA-N	0	0	168.192	0.778	10	30		ACEERN
C=C(Cl)CN1C(=O)CC[C@H]1O	224013288	573314100	/nfs/dbraw/zinc/31/41/00/573314100.db2.gz	CBDUUVRIAXYLCF-ZCFIWIBFSA-N	0	0	175.615	0.680	10	30		ACEERN
COc1ccc(C(=O)N/C=N/O)cc1	238347022	573314148	/nfs/dbraw/zinc/31/41/48/573314148.db2.gz	NYGOTDWGGKDXKQ-UHFFFAOYSA-N	0	0	194.190	0.843	10	30		ACEERN
N#Cc1nccc(N2C[C@H]3C[C@H]3C2)n1	307069442	573314260	/nfs/dbraw/zinc/31/42/60/573314260.db2.gz	CWXRXIYGCMHPMX-OCAPTIKFSA-N	0	0	186.218	0.804	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1OCC[C@@H]1C	132521395	573314377	/nfs/dbraw/zinc/31/43/77/573314377.db2.gz	IKQMGJZHIWFEGN-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
N#Cc1cnnc(-c2ncc[nH]2)n1	74310204	573314477	/nfs/dbraw/zinc/31/44/77/573314477.db2.gz	IGVXIYWIDKNYNE-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
CN[C@@H](c1ccc[nH]1)C1(C#N)COC1	259419041	573323595	/nfs/dbraw/zinc/32/35/95/573323595.db2.gz	YCKHJPVAJBKKLA-VIFPVBQESA-N	0	0	191.234	0.815	10	30		ACEERN
C#C[C@@]1(C)O[C@@H](OC)C=CC1=O	238352803	573323623	/nfs/dbraw/zinc/32/36/23/573323623.db2.gz	CCDKCPCVXWCFJU-RKDXNWHRSA-N	0	0	166.176	0.506	10	30		ACEERN
C=C[C@H]1CCC(=O)[C@H]1O	222660389	573323708	/nfs/dbraw/zinc/32/37/08/573323708.db2.gz	OEICKBIRJLBOLY-FSPLSTOPSA-N	0	0	126.155	0.512	10	30		ACEERN
CN[C@H](c1ccc[nH]1)C1(C#N)COC1	259419037	573323753	/nfs/dbraw/zinc/32/37/53/573323753.db2.gz	YCKHJPVAJBKKLA-SECBINFHSA-N	0	0	191.234	0.815	10	30		ACEERN
C[C@H]1C=CC(=O)[C@@H](C)O1	117154666	573323795	/nfs/dbraw/zinc/32/37/95/573323795.db2.gz	ZJTOOLLBLOGTDH-NTSWFWBYSA-N	0	0	126.155	0.919	10	30		ACEERN
CC[C@@H]1CCCN1C(N)N=N	82955232	573323800	/nfs/dbraw/zinc/32/38/00/573323800.db2.gz	PJTUJYCZSGWGFN-ZCFIWIBFSA-N	0	0	156.233	0.049	10	30		ACEERN
COc1ccccc(C#N)c1=O	238342060	573323828	/nfs/dbraw/zinc/32/38/28/573323828.db2.gz	MTSWNIOACAXZNG-UHFFFAOYSA-N	0	0	161.160	0.927	10	30		ACEERN
N=NC(N)NCCc1cccc(F)c1	82955498	573323998	/nfs/dbraw/zinc/32/39/98/573323998.db2.gz	SLCVZZLWDLBONW-UHFFFAOYSA-N	0	0	196.229	0.146	10	30		ACEERN
C=C(C(=O)OC)[C@@H](C)[C@H](C)O	238352697	573324049	/nfs/dbraw/zinc/32/40/49/573324049.db2.gz	CKRCKCFFTCGARH-VDTYLAMSSA-N	0	0	158.197	0.733	10	30		ACEERN
C=C(C(=O)OC)[C@@H](C)[C@@H](C)O	238352680	573324087	/nfs/dbraw/zinc/32/40/87/573324087.db2.gz	CKRCKCFFTCGARH-IYSWYEEDSA-N	0	0	158.197	0.733	10	30		ACEERN
N=NC(N)NCCC1CCCCC1	82955513	573324120	/nfs/dbraw/zinc/32/41/20/573324120.db2.gz	HWETUMSYDQHVNP-UHFFFAOYSA-N	0	0	184.287	0.735	10	30		ACEERN
CC[C@@H](NC(N)N=N)c1nccs1	82956028	573327845	/nfs/dbraw/zinc/32/78/45/573327845.db2.gz	ANFACJPLMNVJEI-RXMQYKEDSA-N	0	0	199.283	0.372	10	30		ACEERN
C=C[C@H](C(=O)OC)[C@H](C)O	238343702	573327846	/nfs/dbraw/zinc/32/78/46/573327846.db2.gz	TVEPFWGJUKXZFE-WDSKDSINSA-N	0	0	144.170	0.342	10	30		ACEERN
COC(=O)C(C=O)=CC(C)C	238343790	573327923	/nfs/dbraw/zinc/32/79/23/573327923.db2.gz	YDLGGPBTYOMDQU-SSDOTTSWSA-N	0	0	156.181	0.941	10	30		ACEERN
C[C@H]1CN(C(N)N=N)C[C@@H](C)S1	82955988	573328009	/nfs/dbraw/zinc/32/80/09/573328009.db2.gz	NCSMDXPSDGMVLJ-OLQVQODUSA-N	0	0	188.300	0.001	10	30		ACEERN
CN1CCCN(CC(C)(C)C=O)C1=O	238344051	573328033	/nfs/dbraw/zinc/32/80/33/573328033.db2.gz	NXBSKSGLIXISTH-UHFFFAOYSA-N	0	0	198.266	0.969	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CCC[N@@H+](C)C1	258003052	573328072	/nfs/dbraw/zinc/32/80/72/573328072.db2.gz	AOYQZNJENQAUJY-QMMMGPOBSA-N	0	0	169.224	0.969	10	30		ACEERN
C[C@@H]1CC[C@@H](NC(N)N=N)[C@H](C)C1	82955979	573328253	/nfs/dbraw/zinc/32/82/53/573328253.db2.gz	UPJAFSJCNCOLRJ-BWZBUEFSSA-N	0	0	184.287	0.589	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CCC[N@@H+](C)C1	258003050	573328275	/nfs/dbraw/zinc/32/82/75/573328275.db2.gz	AOYQZNJENQAUJY-MRVPVSSYSA-N	0	0	169.224	0.969	10	30		ACEERN
C=C[C@H](C(=O)OC)[C@@H](C)O	238343662	573328348	/nfs/dbraw/zinc/32/83/48/573328348.db2.gz	TVEPFWGJUKXZFE-RITPCOANSA-N	0	0	144.170	0.342	10	30		ACEERN
N#Cc1nc(-c2cc[nH]n2)no1	74341802	573328386	/nfs/dbraw/zinc/32/83/86/573328386.db2.gz	CMZGPKWXQLSYSE-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
C=C[C@H]1CC(O)=C(C(=O)OC)C1	238344296	573328417	/nfs/dbraw/zinc/32/84/17/573328417.db2.gz	WACICLGZKAFCON-RNFRBKRXSA-N	0	0	168.192	0.941	10	30		ACEERN
C=CCCCNC(=O)c1nonc1N	308549463	573328452	/nfs/dbraw/zinc/32/84/52/573328452.db2.gz	PJPUSCRXWWDDEZ-UHFFFAOYSA-N	0	0	196.210	0.348	10	30		ACEERN
CCOC(=O)[C@@H](F)S	86242548	573328473	/nfs/dbraw/zinc/32/84/73/573328473.db2.gz	KYTQLWHPMHBIFC-VKHMYHEASA-N	0	0	138.163	0.775	10	30		ACEERN
COc1ccc(C#N)n2c(N)cnc12	238343559	573328476	/nfs/dbraw/zinc/32/84/76/573328476.db2.gz	XOPNEHNRZZYJIV-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
CO[C@H]1C(=O)C=CO[C@H]1C	238358354	573331062	/nfs/dbraw/zinc/33/10/62/573331062.db2.gz	XTZTWZQWBFSVJO-CAHLUQPWSA-N	0	0	142.154	0.503	10	30		ACEERN
CCC[C@@H](O)CC#C[C@@H](C)O	143605279	573331138	/nfs/dbraw/zinc/33/11/38/573331138.db2.gz	RVIRVNNWQWNDNF-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
COc1nc(C)cc(=O)n1CCC#N	86244601	573333393	/nfs/dbraw/zinc/33/33/93/573333393.db2.gz	WNFNRIRXIVPKGY-UHFFFAOYSA-N	0	0	193.206	0.474	10	30		ACEERN
C=CCCCNC(=O)c1nc(C)n[nH]1	308560329	573337336	/nfs/dbraw/zinc/33/73/36/573337336.db2.gz	VMLXRICFNYWMPP-UHFFFAOYSA-N	0	0	194.238	0.809	10	30		ACEERN
Cc1cc(=O)n(C)c(N)c1C#N	143627252	573337382	/nfs/dbraw/zinc/33/73/82/573337382.db2.gz	QHPHTRWFDLPTDQ-UHFFFAOYSA-N	0	0	163.180	0.148	10	30		ACEERN
N#Cc1ncn(Cc2cnsn2)n1	306611410	573337397	/nfs/dbraw/zinc/33/73/97/573337397.db2.gz	LUYMJKGATUXTES-UHFFFAOYSA-N	0	0	192.207	0.050	10	30		ACEERN
CNC(=O)O/N=C1/CCCCC1=O	238354863	573337469	/nfs/dbraw/zinc/33/74/69/573337469.db2.gz	LVTRVROKEHFPDB-POHAHGRESA-N	0	0	184.195	0.842	10	30		ACEERN
COC(=O)[C@@H]1CCC[C@H](C#CCO)C1	143526269	573337519	/nfs/dbraw/zinc/33/75/19/573337519.db2.gz	HIHNMJNQGGWCMJ-NXEZZACHSA-N	0	0	196.246	0.962	10	30		ACEERN
N#Cc1c[nH]nc1NCc1ccno1	306620541	573337555	/nfs/dbraw/zinc/33/75/55/573337555.db2.gz	XFXDBFXCHYNBIT-UHFFFAOYSA-N	0	0	189.178	0.881	10	30		ACEERN
C#C/C(C)=C\[C@@H](C)O	143656487	573337640	/nfs/dbraw/zinc/33/76/40/573337640.db2.gz	KWBZOHFUMTYBNC-KXTMECRCSA-N	0	0	110.156	0.947	10	30		ACEERN
N#Cc1nccc(N2CCC(=O)C2)n1	306620428	573338683	/nfs/dbraw/zinc/33/86/83/573338683.db2.gz	UTAZYTJUNXXGHO-UHFFFAOYSA-N	0	0	188.190	0.127	10	30		ACEERN
CNC(=O)ONC1=NCCC1	238355044	573338745	/nfs/dbraw/zinc/33/87/45/573338745.db2.gz	IYFWPZBUIJBTEG-UHFFFAOYSA-N	0	0	157.173	0.039	10	30		ACEERN
CC(C)N1CC(=O)[C@H](C#N)C1	107075083	573338784	/nfs/dbraw/zinc/33/87/84/573338784.db2.gz	ZDBKKIJKDCJJSM-SSDOTTSWSA-N	0	0	152.197	0.419	10	30		ACEERN
N#Cc1cccc(C=O)c1NN	306616815	573338810	/nfs/dbraw/zinc/33/88/10/573338810.db2.gz	PPXKVTQYZAWJOK-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
C[C@H](O)[C@H](C)OC1(C#N)CCOCC1	235563393	573338965	/nfs/dbraw/zinc/33/89/65/573338965.db2.gz	FQQBHKUHRKICSF-IUCAKERBSA-N	0	0	199.250	0.845	10	30		ACEERN
N#Cc1nccnc1N1CCC(=O)C1	306612562	573339034	/nfs/dbraw/zinc/33/90/34/573339034.db2.gz	MXNNWZHEUHSOHM-UHFFFAOYSA-N	0	0	188.190	0.127	10	30		ACEERN
CCN(CCC#N)C(=O)[C@H]1C[C@@H]1OC	689946896	573339105	/nfs/dbraw/zinc/33/91/05/573339105.db2.gz	XZMVMKBAVYYCCO-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CC1=NN(CC#N)C(=O)C12CC2	107075317	573341508	/nfs/dbraw/zinc/34/15/08/573341508.db2.gz	AWRJYYIYYXWTHC-UHFFFAOYSA-N	0	0	163.180	0.508	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](C)OC	132736335	573341644	/nfs/dbraw/zinc/34/16/44/573341644.db2.gz	BVISKJATZMRHHR-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
C[NH2+][C@@H](CO)c1cc(C#N)ccc1[O-]	238357745	573341658	/nfs/dbraw/zinc/34/16/58/573341658.db2.gz	OWWHOFOLLSHQNY-VIFPVBQESA-N	0	0	192.218	0.517	10	30		ACEERN
COC(=O)C(=O)C1=C[C@@H](O)CCC1	238356363	573341711	/nfs/dbraw/zinc/34/17/11/573341711.db2.gz	XCIVPXQIPOFURE-ZETCQYMHSA-N	0	0	184.191	0.200	10	30		ACEERN
CCOC(=O)N1CC(=O)[C@@H](C#N)C1	107075198	573341722	/nfs/dbraw/zinc/34/17/22/573341722.db2.gz	QRPIMRATQXLMBP-LURJTMIESA-N	0	0	182.179	0.167	10	30		ACEERN
C#CCC(=O)N(CCC)CC(=O)OC	233051917	573341733	/nfs/dbraw/zinc/34/17/33/573341733.db2.gz	AOXNVWJOUYHFKA-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
COC1(OC)C[C@@H]2C(=O)C=C[C@@H]21	238362646	573341851	/nfs/dbraw/zinc/34/18/51/573341851.db2.gz	QMRQTKDIUFMUSP-BQBZGAKWSA-N	0	0	168.192	0.751	10	30		ACEERN
CO[C@H]1C[C@@H](C=O)CO1	238362649	573341891	/nfs/dbraw/zinc/34/18/91/573341891.db2.gz	GPBISXNOOOPDIB-NTSWFWBYSA-N	0	0	130.143	0.194	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(OC)C1	308554449	573341892	/nfs/dbraw/zinc/34/18/92/573341892.db2.gz	YZTLOSUKXWFEHM-PSASIEDQSA-N	0	0	199.250	0.736	10	30		ACEERN
CC#CC[NH2+][C@H](CO)[C@H]1CCCO1	308350549	573341926	/nfs/dbraw/zinc/34/19/26/573341926.db2.gz	YBEFGLZCHHVRBX-NXEZZACHSA-N	0	0	183.251	0.139	10	30		ACEERN
N#CC(=O)NCc1ccc(F)cc1	258634279	573343839	/nfs/dbraw/zinc/34/38/39/573343839.db2.gz	DYIOHUZIMGKMOR-UHFFFAOYSA-N	0	0	178.166	0.965	10	30		ACEERN
COC/C=C(/C)C#CCO	238357399	573343271	/nfs/dbraw/zinc/34/32/71/573343271.db2.gz	IKLFJAIDOMHLGJ-YVMONPNESA-N	0	0	140.182	0.575	10	30		ACEERN
O=CCc1noc([C@H]2CCCCN2)n1	258005232	573343275	/nfs/dbraw/zinc/34/32/75/573343275.db2.gz	MLOHRMJOEYDHFJ-SSDOTTSWSA-N	0	0	195.222	0.626	10	30		ACEERN
C[C@H]1[C@H](C(=O)[O-])CC[N@@H+]1CCC#N	86257141	573343295	/nfs/dbraw/zinc/34/32/95/573343295.db2.gz	YQSRWBFZXOEBMJ-JGVFFNPUSA-N	0	0	182.223	0.695	10	30		ACEERN
COC(=O)C(=O)C1=C[C@H](O)C(C)(C)C1	238356376	573343336	/nfs/dbraw/zinc/34/33/36/573343336.db2.gz	HPMVOLDQCGTUTM-ZETCQYMHSA-N	0	0	198.218	0.446	10	30		ACEERN
COC1(OC)C[C@@H]2C(=O)C=C[C@H]21	238362665	573343357	/nfs/dbraw/zinc/34/33/57/573343357.db2.gz	QMRQTKDIUFMUSP-NKWVEPMBSA-N	0	0	168.192	0.751	10	30		ACEERN
N#CC[C@H]1CC(=O)N2CCOC[C@H]12	259609086	573343440	/nfs/dbraw/zinc/34/34/40/573343440.db2.gz	FROIXHNTBJZPDF-JGVFFNPUSA-N	0	0	180.207	0.147	10	30		ACEERN
CC(C)(CNC(=O)C#N)c1ccc[nH]1	258634326	573343475	/nfs/dbraw/zinc/34/34/75/573343475.db2.gz	DYWOSSGQEKRYQG-UHFFFAOYSA-N	0	0	191.234	0.932	10	30		ACEERN
CN(CC=NO)C(=O)NC(C)(C)C	714673092	573343670	/nfs/dbraw/zinc/34/36/70/573343670.db2.gz	URQIXYZZSGFQPL-UHFFFAOYSA-N	0	0	187.243	0.886	10	30		ACEERN
C#CCN(CCC)[S@](C)(=N)=O	404773340	573343685	/nfs/dbraw/zinc/34/36/85/573343685.db2.gz	XWRQPFAZXHOQTB-NSHDSACASA-N	0	0	174.269	0.923	10	30		ACEERN
COc1ccc(N)c(N)c1C#N	238362806	573343760	/nfs/dbraw/zinc/34/37/60/573343760.db2.gz	XUERSWFJYJISBE-UHFFFAOYSA-N	0	0	163.180	0.731	10	30		ACEERN
C[C@](O)(CC#N)c1ncns1	259609003	573343781	/nfs/dbraw/zinc/34/37/81/573343781.db2.gz	HCVDABBWDUAWRU-LURJTMIESA-N	0	0	169.209	0.659	10	30		ACEERN
C=C(C)[C@@H]1CNC(=O)C1	143679344	573343836	/nfs/dbraw/zinc/34/38/36/573343836.db2.gz	PXEYVUUVNZOKIP-LURJTMIESA-N	0	0	125.171	0.699	10	30		ACEERN
COC(=O)C(=O)C1=CCCOC1	238356238	573344483	/nfs/dbraw/zinc/34/44/83/573344483.db2.gz	ADAIDCAQNPPADD-UHFFFAOYSA-N	0	0	170.164	0.075	10	30		ACEERN
COC(=O)C(=O)C1=C[C@H](O)CCC1	238356405	573344567	/nfs/dbraw/zinc/34/45/67/573344567.db2.gz	XCIVPXQIPOFURE-SSDOTTSWSA-N	0	0	184.191	0.200	10	30		ACEERN
N#CC[C@@H]1CC(=O)N2CCOC[C@H]12	259609084	573344581	/nfs/dbraw/zinc/34/45/81/573344581.db2.gz	FROIXHNTBJZPDF-HTQZYQBOSA-N	0	0	180.207	0.147	10	30		ACEERN
C=C(CC#CCCO)OC	143672116	573344633	/nfs/dbraw/zinc/34/46/33/573344633.db2.gz	NEDKGHCQOUFQSX-UHFFFAOYSA-N	0	0	140.182	0.922	10	30		ACEERN
NC(=O)CNN=C1C[C@@H]2C=CC[C@@H]12	308353982	573344638	/nfs/dbraw/zinc/34/46/38/573344638.db2.gz	AADRNDCARQYZDI-NKWVEPMBSA-N	0	0	179.223	0.013	10	30		ACEERN
NC(=O)CNN=C1C[C@@H]2C=CC[C@H]12	308353968	573344673	/nfs/dbraw/zinc/34/46/73/573344673.db2.gz	AADRNDCARQYZDI-BQBZGAKWSA-N	0	0	179.223	0.013	10	30		ACEERN
C#CC[C@H](CC)NC(=O)c1cn[nH]n1	126093320	573344739	/nfs/dbraw/zinc/34/47/39/573344739.db2.gz	KUDSHGKFPMKSMG-ZETCQYMHSA-N	0	0	192.222	0.336	10	30		ACEERN
CC(C)C1=NN(CC#N)C(=O)CO1	259609164	573344757	/nfs/dbraw/zinc/34/47/57/573344757.db2.gz	FUBGOJCZZKZKHN-UHFFFAOYSA-N	0	0	181.195	0.338	10	30		ACEERN
C=C1C(=O)C[C@H](O)[C@@]1(C)OCOC	238356095	573344769	/nfs/dbraw/zinc/34/47/69/573344769.db2.gz	BSCVDRCYVYJGKT-IUCAKERBSA-N	0	0	186.207	0.256	10	30		ACEERN
C/C=C(/C(C)=O)C(=O)OC	143674244	573344801	/nfs/dbraw/zinc/34/48/01/573344801.db2.gz	APFYEWRWAZDBLH-XQRVVYSFSA-N	0	0	142.154	0.695	10	30		ACEERN
NC(=O)CNN=C1C[C@H]2C=CC[C@@H]12	308353995	573344914	/nfs/dbraw/zinc/34/49/14/573344914.db2.gz	AADRNDCARQYZDI-RNFRBKRXSA-N	0	0	179.223	0.013	10	30		ACEERN
[NH3+]CC#CC[C@@H]1CCCO1	258292360	573345037	/nfs/dbraw/zinc/34/50/37/573345037.db2.gz	UCJYSTJBHAYFSK-MRVPVSSYSA-N	0	0	139.198	0.518	10	30		ACEERN
Cn1cc(C2(C=O)CC2)cn1	107087755	573346037	/nfs/dbraw/zinc/34/60/37/573346037.db2.gz	KJINGICOQWLBJQ-UHFFFAOYSA-N	0	0	150.181	0.651	10	30		ACEERN
N#C[C@@H]1C[C@@H]1c1ncno1	236179228	573346286	/nfs/dbraw/zinc/34/62/86/573346286.db2.gz	WWRWAIDOCCPTII-WHFBIAKZSA-N	0	0	135.126	0.697	10	30		ACEERN
CN1C(=O)CCC[C@H]1C#N	107115425	573346303	/nfs/dbraw/zinc/34/63/03/573346303.db2.gz	GYLRIDAVKBFCMG-LURJTMIESA-N	0	0	138.170	0.521	10	30		ACEERN
COc1ccc(N)c(N)c1CC#N	238362904	573346322	/nfs/dbraw/zinc/34/63/22/573346322.db2.gz	NYVUUBRINWDBMV-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
CN(C)c1cc(NCC#N)ncn1	258635332	573346331	/nfs/dbraw/zinc/34/63/31/573346331.db2.gz	LDOSRUOGOHGMDG-UHFFFAOYSA-N	0	0	177.211	0.478	10	30		ACEERN
C#CCC(=O)N1CCC([C@H](C)O)CC1	235568657	573346376	/nfs/dbraw/zinc/34/63/76/573346376.db2.gz	AHNQMKXLGWANKA-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)[C@H]1C[C@H]1OC	689947508	573346899	/nfs/dbraw/zinc/34/68/99/573346899.db2.gz	BWLCWIDPXKADTB-QXFUBDJGSA-N	0	0	196.250	0.830	10	30		ACEERN
COS(=O)(=O)[C@H](C=O)C(C)C	238363110	573346905	/nfs/dbraw/zinc/34/69/05/573346905.db2.gz	ANYVDXRRLKDDJH-ZCFIWIBFSA-N	0	0	180.225	0.186	10	30		ACEERN
COCOCCC[C@]1(C)O[C@@H]1CO	214388274	573346931	/nfs/dbraw/zinc/34/69/31/573346931.db2.gz	ODVHLYYLDCKARI-BDAKNGLRSA-N	0	0	190.239	0.537	10	30		ACEERN
COC(=O)[C@@H]1[C@H](CCC=O)[C@]1(C)C=O	308361061	573346960	/nfs/dbraw/zinc/34/69/60/573346960.db2.gz	AZXVKIDIMPJOHU-NRPADANISA-N	0	0	198.218	0.590	10	30		ACEERN
COC(=O)[C@@H]1[C@H]2C(=O)C=C[C@]21C	238363288	573347040	/nfs/dbraw/zinc/34/70/40/573347040.db2.gz	LUNGVNMCDQQDEY-BKPPORCPSA-N	0	0	166.176	0.551	10	30		ACEERN
O=C[C@H]1C=CC=CO1	117572041	573350483	/nfs/dbraw/zinc/35/04/83/573350483.db2.gz	WXWQJUNPKFWAEX-ZCFIWIBFSA-N	0	0	110.112	0.654	10	30		ACEERN
CC(C)(C#N)C12OCC(CO1)CO2	259424914	573350499	/nfs/dbraw/zinc/35/04/99/573350499.db2.gz	IWOQIUVFQUOGPN-UHFFFAOYSA-N	0	0	183.207	0.883	10	30		ACEERN
COC1=C(C(C)=O)C(=O)CC1	238365731	573350533	/nfs/dbraw/zinc/35/05/33/573350533.db2.gz	PVRIRAUEOYOUCO-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
Cc1ccoc1CN[C@H](C)C(N)=NO	308559551	573350578	/nfs/dbraw/zinc/35/05/78/573350578.db2.gz	DLWQBWAUISDZRS-SSDOTTSWSA-N	0	0	197.238	0.813	10	30		ACEERN
CCOC(=O)c1cc([O-])cnc1C#N	307071162	573350602	/nfs/dbraw/zinc/35/06/02/573350602.db2.gz	GEXWMLYONUKRCL-UHFFFAOYSA-N	0	0	192.174	0.836	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)[C@H]1C[C@@H]1OC	689947505	573350739	/nfs/dbraw/zinc/35/07/39/573350739.db2.gz	BWLCWIDPXKADTB-OYNCUSHFSA-N	0	0	196.250	0.830	10	30		ACEERN
N#CCNC[C@H]1CCCC[C@H]1O	82994457	573351808	/nfs/dbraw/zinc/35/18/08/573351808.db2.gz	JIBIQEVYQAQEMG-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
COC(=O)[C@@H](CC(C)C)NC(=O)C#N	308361306	573351828	/nfs/dbraw/zinc/35/18/28/573351828.db2.gz	BPTLBTOSNBQHLX-SSDOTTSWSA-N	0	0	198.222	0.214	10	30		ACEERN
C#CCOCCNC(=O)C1=CCC1	308362282	573351835	/nfs/dbraw/zinc/35/18/35/573351835.db2.gz	FCYROOPPWAAFEF-UHFFFAOYSA-N	0	0	179.219	0.473	10	30		ACEERN
COC[C@@H](O)C[C@@]1(C#N)CCCCN1	308558948	573351881	/nfs/dbraw/zinc/35/18/81/573351881.db2.gz	WDDZBZZPWNHJKZ-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
COC[C@H](O)C[C@]1(C#N)CCCCN1	308558949	573351917	/nfs/dbraw/zinc/35/19/17/573351917.db2.gz	WDDZBZZPWNHJKZ-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
C[C@H](C=O)CCO	117537084	573352135	/nfs/dbraw/zinc/35/21/35/573352135.db2.gz	PLBZJQQQFIOXRU-YFKPBYRVSA-N	0	0	102.133	0.204	10	30		ACEERN
CC[N@@H+]1CC[C@@H](CC#CC(=O)[O-])C1	258009337	573352183	/nfs/dbraw/zinc/35/21/83/573352183.db2.gz	AWCZTVZAOBGNRP-SECBINFHSA-N	0	0	181.235	0.806	10	30		ACEERN
N#CCNC[C@H]1CCCC[C@@H]1O	82994455	573352243	/nfs/dbraw/zinc/35/22/43/573352243.db2.gz	JIBIQEVYQAQEMG-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
CC[C@@H](C)[C@@H](NC(=O)C#N)C(=O)OC	308361444	573353309	/nfs/dbraw/zinc/35/33/09/573353309.db2.gz	BVPGFECXZVKUAM-HTRCEHHLSA-N	0	0	198.222	0.214	10	30		ACEERN
COC1=C(Cl)C(=O)CC1=O	238367976	573353368	/nfs/dbraw/zinc/35/33/68/573353368.db2.gz	BAZZPIWQMOLRBK-UHFFFAOYSA-N	0	0	160.556	0.625	10	30		ACEERN
CO[C@@H]1C[C@@H]2O[C@@H](CC=O)C[C@@H]2O1	238367068	573353425	/nfs/dbraw/zinc/35/34/25/573353425.db2.gz	FJPJYEJGKZKFMV-JBDRJPRFSA-N	0	0	186.207	0.494	10	30		ACEERN
CO[C@@H]1C[C@@H]2C[C@@H](C[C@@H]2C=O)O1	238366982	573353452	/nfs/dbraw/zinc/35/34/52/573353452.db2.gz	CYXYLQLHMHTCCJ-KZVJFYERSA-N	0	0	170.208	0.973	10	30		ACEERN
CO[C@H]1C[C@H](C=O)CO1	238366698	573353460	/nfs/dbraw/zinc/35/34/60/573353460.db2.gz	GPBISXNOOOPDIB-PHDIDXHHSA-N	0	0	130.143	0.194	10	30		ACEERN
COc1ccc2c(C#N)n[nH]c2n1	238367198	573353495	/nfs/dbraw/zinc/35/34/95/573353495.db2.gz	YCJLOONSRLWOHP-UHFFFAOYSA-N	0	0	174.163	0.838	10	30		ACEERN
C#C[C@](C)(O)C[C@H]1CCCO1	642831537	573353697	/nfs/dbraw/zinc/35/36/97/573353697.db2.gz	ZJZQQPMMZVLCNJ-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
O=C[C@@H]1C=CC=CO1	117572043	573353715	/nfs/dbraw/zinc/35/37/15/573353715.db2.gz	WXWQJUNPKFWAEX-LURJTMIESA-N	0	0	110.112	0.654	10	30		ACEERN
CCN(C[C@@H](C)O)[C@@H](C#N)COC	308362032	573353837	/nfs/dbraw/zinc/35/38/37/573353837.db2.gz	MKJKONOGLNEDIT-BDAKNGLRSA-N	0	0	186.255	0.228	10	30		ACEERN
CO[C@@H]1CC2=CC(=O)C(=O)CC2=N1	238368117	573353933	/nfs/dbraw/zinc/35/39/33/573353933.db2.gz	OJIOTDRVEAXGNQ-SECBINFHSA-N	0	0	179.175	0.755	10	30		ACEERN
CSc1sc(N)nc(=O)c1C#N	238367524	573353940	/nfs/dbraw/zinc/35/39/40/573353940.db2.gz	VNZARPFFVMGWQN-UHFFFAOYSA-N	0	0	199.260	0.679	10	30		ACEERN
COCCNN=CC(C)(C)COC	308361597	573353952	/nfs/dbraw/zinc/35/39/52/573353952.db2.gz	MHOFOQBBMBMJND-UHFFFAOYSA-N	0	0	188.271	0.881	10	30		ACEERN
C=CCCON=C(N)[C@@H]1CCOC1	308362128	573353969	/nfs/dbraw/zinc/35/39/69/573353969.db2.gz	FAOMBZUECWQPFF-MRVPVSSYSA-N	0	0	184.239	0.888	10	30		ACEERN
C=CCCON=C(N)[C@H]1CCOC1	308362136	573354001	/nfs/dbraw/zinc/35/40/01/573354001.db2.gz	FAOMBZUECWQPFF-QMMMGPOBSA-N	0	0	184.239	0.888	10	30		ACEERN
CC[C@H](C#N)N1C[C@H](OC)C[C@H]1CO	308561109	573354174	/nfs/dbraw/zinc/35/41/74/573354174.db2.gz	FJWJCAQEBUIQBV-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
CC[C@H](C#N)N1C[C@H](OC)C[C@@H]1CO	308561110	573356976	/nfs/dbraw/zinc/35/69/76/573356976.db2.gz	FJWJCAQEBUIQBV-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
CC[C@H](C#N)N1C[C@@H](OC)C[C@H]1CO	308561111	573356992	/nfs/dbraw/zinc/35/69/92/573356992.db2.gz	FJWJCAQEBUIQBV-UTLUCORTSA-N	0	0	198.266	0.370	10	30		ACEERN
CONCc1cc(C#N)n(C)c1C	135558637	573357078	/nfs/dbraw/zinc/35/70/78/573357078.db2.gz	MCYGRODWVPZSSZ-UHFFFAOYSA-N	0	0	179.223	0.856	10	30		ACEERN
CNC1(C#N)CCN(N(C)C)CC1	117634704	573357104	/nfs/dbraw/zinc/35/71/04/573357104.db2.gz	WELFXSSOIJAYNB-UHFFFAOYSA-N	0	0	182.271	0.041	10	30		ACEERN
COC1=C(O)CCC1=O	238368550	573358849	/nfs/dbraw/zinc/35/88/49/573358849.db2.gz	CLPOZJWLQFZEKZ-UHFFFAOYSA-N	0	0	128.127	0.765	10	30		ACEERN
CO[C@H]1C(=O)C=C[C@H]1OC(C)=O	238360438	573358882	/nfs/dbraw/zinc/35/88/82/573358882.db2.gz	YMURQPTVMNZHKI-SFYZADRCSA-N	0	0	170.164	0.072	10	30		ACEERN
N#CC[C@H](N)C(=O)NC1CCCC1	117629563	573358961	/nfs/dbraw/zinc/35/89/61/573358961.db2.gz	AXQZYSBJRPXRLH-QMMMGPOBSA-N	0	0	181.239	0.286	10	30		ACEERN
C=CCN(CCOC)C(=O)NOC	308364837	573358974	/nfs/dbraw/zinc/35/89/74/573358974.db2.gz	NSHMOGIDMBVAPO-UHFFFAOYSA-N	0	0	188.227	0.392	10	30		ACEERN
COC1=CC(=O)C(C)(C)O1	238369341	573359050	/nfs/dbraw/zinc/35/90/50/573359050.db2.gz	QRAPHWDJODSAQX-UHFFFAOYSA-N	0	0	142.154	0.852	10	30		ACEERN
Cc1nc(C#N)ccc1C(N)=O	39065555	573359103	/nfs/dbraw/zinc/35/91/03/573359103.db2.gz	BZDCXLGSJSZUID-UHFFFAOYSA-N	0	0	161.164	0.361	10	30		ACEERN
COC1C[C@](C)(OC)C(=O)C1=O	238368461	573359247	/nfs/dbraw/zinc/35/92/47/573359247.db2.gz	NGQKMJLGNTWLQH-QMMMGPOBSA-N	0	0	172.180	0.780	10	30		ACEERN
COc1ccn2cnnc2c1C#N	238369096	573359262	/nfs/dbraw/zinc/35/92/62/573359262.db2.gz	QLVRMOFJWKBELC-UHFFFAOYSA-N	0	0	174.163	0.610	10	30		ACEERN
COCCONCc1ccc(C#N)o1	135561017	573359290	/nfs/dbraw/zinc/35/92/90/573359290.db2.gz	RIBCJSDIZKLRPT-UHFFFAOYSA-N	0	0	196.206	0.819	10	30		ACEERN
COC1=CC(=O)C(=O)C1(C)C	238369212	573359305	/nfs/dbraw/zinc/35/93/05/573359305.db2.gz	KZZLITHSEFZVKM-UHFFFAOYSA-N	0	0	154.165	0.695	10	30		ACEERN
CC[S@](=O)Nc1nn(C)cc1C#N	307085911	573359312	/nfs/dbraw/zinc/35/93/12/573359312.db2.gz	YBMBWDCQNSVPLL-ZDUSSCGKSA-N	0	0	198.251	0.387	10	30		ACEERN
COc1ccc(C#N)c([N+](=O)[O-])n1	307087892	573359402	/nfs/dbraw/zinc/35/94/02/573359402.db2.gz	SGUKRCUOOPRLLK-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
COC1=CC(=O)C(C)(C)C(=O)N1	238369255	573359442	/nfs/dbraw/zinc/35/94/42/573359442.db2.gz	AJYNCPUJLWJFCY-UHFFFAOYSA-N	0	0	169.180	0.199	10	30		ACEERN
COc1ccn2nc(C)c(C#N)c2n1	238369209	573359473	/nfs/dbraw/zinc/35/94/73/573359473.db2.gz	ULWWXBGWCFYXON-UHFFFAOYSA-N	0	0	188.190	0.918	10	30		ACEERN
C=CC/N=C\N(C)C(=O)NC	39080770	573363911	/nfs/dbraw/zinc/36/39/11/573363911.db2.gz	QMFKFTHNEIKDSM-TWGQIWQCSA-N	0	0	155.201	0.472	10	30		ACEERN
OCCCC#CC#CCCCCO	238651391	573363926	/nfs/dbraw/zinc/36/39/26/573363926.db2.gz	RTMLHCCMEUDYLG-UHFFFAOYSA-N	0	0	180.247	0.928	10	30		ACEERN
C[C@@H](C#N)CNCCNC(=O)N(C)C	132983316	573364082	/nfs/dbraw/zinc/36/40/82/573364082.db2.gz	QVMOMZVWMWXKAP-QMMMGPOBSA-N	0	0	198.270	0.007	10	30		ACEERN
C=C[C@@H](CO)NCc1ccn(C)n1	308368827	573364103	/nfs/dbraw/zinc/36/41/03/573364103.db2.gz	JNPWKYLJMBAFPA-QMMMGPOBSA-N	0	0	181.239	0.057	10	30		ACEERN
C=CCOCCNc1ncc(N)cn1	308562595	573364105	/nfs/dbraw/zinc/36/41/05/573364105.db2.gz	WWZSRULHBLJNHC-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)C(=O)OC	86328106	573364254	/nfs/dbraw/zinc/36/42/54/573364254.db2.gz	WHBNEVQBHTXNTI-RQJHMYQMSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@@H]1OC12CCOCC2	117759403	573364296	/nfs/dbraw/zinc/36/42/96/573364296.db2.gz	YHEXVSDWYDAYDY-LURJTMIESA-N	0	0	128.171	0.954	10	30		ACEERN
COC(=O)C(C)(C)C#CC=O	238361608	573364298	/nfs/dbraw/zinc/36/42/98/573364298.db2.gz	YPBCJMNEZZKKST-UHFFFAOYSA-N	0	0	154.165	0.388	10	30		ACEERN
NN=C(N)c1cc(Cl)cs1	86334421	573364393	/nfs/dbraw/zinc/36/43/93/573364393.db2.gz	FOFGYZUPWGYQDD-UHFFFAOYSA-N	0	0	175.644	0.981	10	30		ACEERN
SCCc1nnns1	259429032	573365596	/nfs/dbraw/zinc/36/55/96/573365596.db2.gz	LTIQKLPRMVZNMO-UHFFFAOYSA-N	0	0	147.228	0.405	10	30		ACEERN
COC[C@@H](C#N)N(C)CC[C@H](C)O	308369394	573365665	/nfs/dbraw/zinc/36/56/65/573365665.db2.gz	PQNWLDNGWULPOL-DTWKUNHWSA-N	0	0	186.255	0.228	10	30		ACEERN
CN(CCc1cccnc1)C(=O)C#N	258639925	573365680	/nfs/dbraw/zinc/36/56/80/573365680.db2.gz	FWNMHJWPWCUMEI-UHFFFAOYSA-N	0	0	189.218	0.606	10	30		ACEERN
CNC(=O)[C@H](C)N[C@@H](C)[C@@H](C)C#N	308369317	573365740	/nfs/dbraw/zinc/36/57/40/573365740.db2.gz	PNAJIKHKHGNTGE-FXQIFTODSA-N	0	0	183.255	0.259	10	30		ACEERN
N#CCCC(=O)NC1CCOCC1	258637599	573365779	/nfs/dbraw/zinc/36/57/79/573365779.db2.gz	FKXMQFHNXDGPKC-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
C#CCON[C@@H](C)C(=O)OC(C)(C)C	308564327	573365819	/nfs/dbraw/zinc/36/58/19/573365819.db2.gz	HAEBDMPDHFZPDG-QMMMGPOBSA-N	0	0	199.250	0.871	10	30		ACEERN
C=CCCN1CCOC[C@H]1C(=O)OC	133104926	573365825	/nfs/dbraw/zinc/36/58/25/573365825.db2.gz	HPCIIVQCPWOCAP-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
CSc1ncc(CO)c(/C=N/O)n1	238362367	573365834	/nfs/dbraw/zinc/36/58/34/573365834.db2.gz	AYDZROHWORPMQL-YCRREMRBSA-N	0	0	199.235	0.499	10	30		ACEERN
N#Cc1cc(C#N)c(C#N)cn1	117741663	573365931	/nfs/dbraw/zinc/36/59/31/573365931.db2.gz	VMHSHQVWVLZLHB-UHFFFAOYSA-N	0	0	154.132	0.697	10	30		ACEERN
CO[C@@H]1C2=CC(=O)C[C@@H]2[C@@H](O)C1(C)C	238360866	573365949	/nfs/dbraw/zinc/36/59/49/573365949.db2.gz	IJKCHNWTAPNLJU-FXBDTBDDSA-N	0	0	196.246	0.918	10	30		ACEERN
CCC[C@H](C#N)[C@@](C)(O)C=O	86328212	573365951	/nfs/dbraw/zinc/36/59/51/573365951.db2.gz	YOKYIEZRJPADCK-SFYZADRCSA-N	0	0	155.197	0.876	10	30		ACEERN
COC[C@H](C#N)N(C)CC[C@H](C)O	308369395	573365953	/nfs/dbraw/zinc/36/59/53/573365953.db2.gz	PQNWLDNGWULPOL-IUCAKERBSA-N	0	0	186.255	0.228	10	30		ACEERN
COC(=O)c1ncc(OC)cc1C#N	238361328	573365971	/nfs/dbraw/zinc/36/59/71/573365971.db2.gz	MMMRNMDQVKKUKJ-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COc1c(C)ncc(CO)c1/C=N/O	238371049	573373100	/nfs/dbraw/zinc/37/31/00/573373100.db2.gz	OMTYOHICHRMINQ-NYYWCZLTSA-N	0	0	196.206	0.699	10	30		ACEERN
C=CC[NH2+]C[C@H](CC)C(=O)[O-]	258638926	573373123	/nfs/dbraw/zinc/37/31/23/573373123.db2.gz	LNDYMASZXXRHIV-ZETCQYMHSA-N	0	0	157.213	0.873	10	30		ACEERN
CC(C)=CC(=O)c1nc[nH]n1	117873570	573373275	/nfs/dbraw/zinc/37/32/75/573373275.db2.gz	HEXNMDUSZBADNS-UHFFFAOYSA-N	0	0	151.169	0.954	10	30		ACEERN
C[C@H](CC#N)NCCNC(=O)N(C)C	133081954	573373287	/nfs/dbraw/zinc/37/32/87/573373287.db2.gz	CZLWIDYXKDAQGK-MRVPVSSYSA-N	0	0	198.270	0.149	10	30		ACEERN
COC1=CC(=O)[C@@](C)(O)C(C)=C1	238372159	573373456	/nfs/dbraw/zinc/37/34/56/573373456.db2.gz	SDPPBGVHJFKXNW-VIFPVBQESA-N	0	0	168.192	0.797	10	30		ACEERN
N#Cc1cc(N)c(N)s1	259610200	573373542	/nfs/dbraw/zinc/37/35/42/573373542.db2.gz	DTRISEBOSAVXJV-UHFFFAOYSA-N	0	0	139.183	0.784	10	30		ACEERN
C[C@@H](CC#N)NCCNC(=O)N(C)C	133081763	573374111	/nfs/dbraw/zinc/37/41/11/573374111.db2.gz	CZLWIDYXKDAQGK-QMMMGPOBSA-N	0	0	198.270	0.149	10	30		ACEERN
CC(C)=C[C@H](O)C=O	117872994	573374114	/nfs/dbraw/zinc/37/41/14/573374114.db2.gz	GKADNSKTWPHMMD-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
COC(=O)[C@@H](N)[C@H](S)C(C)C	238371233	573374124	/nfs/dbraw/zinc/37/41/24/573374124.db2.gz	CCEJZTQGFZAMQY-NTSWFWBYSA-N	0	0	177.269	0.441	10	30		ACEERN
COC1=CC(=O)[C@@H](C)[C@@H]1O	238371504	573374135	/nfs/dbraw/zinc/37/41/35/573374135.db2.gz	YEDDGPMINIIFDA-FBCQKBJTSA-N	0	0	142.154	0.096	10	30		ACEERN
OCCCC#CCCCCO	238651719	573374148	/nfs/dbraw/zinc/37/41/48/573374148.db2.gz	GXZYOWKUROMAMQ-UHFFFAOYSA-N	0	0	156.225	0.925	10	30		ACEERN
O=CCn1c(=O)oc2ccc(F)cc21	107137934	573374164	/nfs/dbraw/zinc/37/41/64/573374164.db2.gz	ZNLHAFMKQGDLEN-UHFFFAOYSA-N	0	0	195.149	0.933	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)CCO	133080249	573374184	/nfs/dbraw/zinc/37/41/84/573374184.db2.gz	LVDOLLVYSRYOFX-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
CCC=CC(O)=C(C#N)C(=O)NC	308376910	573374224	/nfs/dbraw/zinc/37/42/24/573374224.db2.gz	SSANBSBNGSKPQG-MJSGSUOKSA-N	0	0	180.207	0.407	10	30		ACEERN
C#CCCCN1CC(=O)N(CC)C1	308376108	573374242	/nfs/dbraw/zinc/37/42/42/573374242.db2.gz	SERIIASPVQAWNE-UHFFFAOYSA-N	0	0	180.251	0.521	10	30		ACEERN
OCC#C[C@H]1CCCO1	258015581	573374263	/nfs/dbraw/zinc/37/42/63/573374263.db2.gz	BHSARABDMOAFBJ-ZETCQYMHSA-N	0	0	126.155	0.161	10	30		ACEERN
C=CC[NH2+]C[C@@H](CC)C(=O)[O-]	258638925	573374286	/nfs/dbraw/zinc/37/42/86/573374286.db2.gz	LNDYMASZXXRHIV-SSDOTTSWSA-N	0	0	157.213	0.873	10	30		ACEERN
C[C@H]1C(=O)N(CCCC#N)C(=O)[C@@H]1C	117871445	573374387	/nfs/dbraw/zinc/37/43/87/573374387.db2.gz	OHQBSOXXEZDSDG-HTQZYQBOSA-N	0	0	194.234	0.931	10	30		ACEERN
CC=C1C(=O)C=C(OC)[C@H]1O	238371571	573374396	/nfs/dbraw/zinc/37/43/96/573374396.db2.gz	DDMWYJYEOXPDGR-XRGYYRRGSA-N	0	0	154.165	0.263	10	30		ACEERN
COc1cc(O)c(F)c(OC)c1	238371777	573374401	/nfs/dbraw/zinc/37/44/01/573374401.db2.gz	LWHZZKUFMKSCMG-MRVPVSSYSA-N	0	0	172.155	0.968	10	30		ACEERN
C=C1[C@H]([C@H](N)C(=O)OC)C1(F)F	238371269	573374449	/nfs/dbraw/zinc/37/44/49/573374449.db2.gz	NKGPHLREYKBWEK-UHNVWZDZSA-N	0	0	177.150	0.308	10	30		ACEERN
COC1=CC(O)=C(C=O)CC1	238371612	573374532	/nfs/dbraw/zinc/37/45/32/573374532.db2.gz	BXXDLBFIRDTLHJ-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
COC1=CC(=O)OC(C)(C)C1=O	238370861	573374579	/nfs/dbraw/zinc/37/45/79/573374579.db2.gz	ZJISOBMBEIJJFH-UHFFFAOYSA-N	0	0	170.164	0.421	10	30		ACEERN
C#CCC(CC#C)C(=O)N(C)OC	308375189	573374867	/nfs/dbraw/zinc/37/48/67/573374867.db2.gz	RXMGUBLHWPRUAC-UHFFFAOYSA-N	0	0	179.219	0.669	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCC[C@@H]1O	308376432	573374908	/nfs/dbraw/zinc/37/49/08/573374908.db2.gz	OBRCPUUXZRUDQY-BDAKNGLRSA-N	0	0	182.219	0.714	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)CCO	133080085	573374973	/nfs/dbraw/zinc/37/49/73/573374973.db2.gz	LVDOLLVYSRYOFX-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
COc1cc(O)c(F)c(OC)c1	238372660	573378563	/nfs/dbraw/zinc/37/85/63/573378563.db2.gz	LWHZZKUFMKSCMG-QMMMGPOBSA-N	0	0	172.155	0.968	10	30		ACEERN
O=C1NCCCCC[C@H]1S	117966502	573378644	/nfs/dbraw/zinc/37/86/44/573378644.db2.gz	YTJCHVPWSCENEB-ZCFIWIBFSA-N	0	0	159.254	0.975	10	30		ACEERN
CC=C1C(=O)C=C(OC)[C@H]1O	238372474	573378681	/nfs/dbraw/zinc/37/86/81/573378681.db2.gz	DDMWYJYEOXPDGR-XNCJUZBTSA-N	0	0	154.165	0.263	10	30		ACEERN
C#CCONCC(=O)N[C@H](C)CCC	308565826	573378693	/nfs/dbraw/zinc/37/86/93/573378693.db2.gz	HQSSPQCVKVLIDP-SECBINFHSA-N	0	0	198.266	0.446	10	30		ACEERN
Cc1c(C[C@](C)(O)C=O)cnn1C	689846467	573382885	/nfs/dbraw/zinc/38/28/85/573382885.db2.gz	SFQCUGQGBRDVMY-VIFPVBQESA-N	0	0	182.223	0.221	10	30		ACEERN
CO[C@H](C=O)c1ccncc1	107157460	573382923	/nfs/dbraw/zinc/38/29/23/573382923.db2.gz	UHICBDNQNURJLT-MRVPVSSYSA-N	0	0	151.165	0.968	10	30		ACEERN
COC(=O)C1C(=O)C=NC1C(C)C	238376004	573385332	/nfs/dbraw/zinc/38/53/32/573385332.db2.gz	CDRXDVXGSLRZPE-UHFFFAOYSA-N	0	0	183.207	0.242	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)C=O	118072322	573385338	/nfs/dbraw/zinc/38/53/38/573385338.db2.gz	SHLADUBNNYJZNF-RQJHMYQMSA-N	0	0	141.170	0.486	10	30		ACEERN
CN[C@](C)(C#N)Cn1cc(OC)cn1	308566765	573385614	/nfs/dbraw/zinc/38/56/14/573385614.db2.gz	YTONRODHAYCMKD-SECBINFHSA-N	0	0	194.238	0.393	10	30		ACEERN
C#C[C@](C)(OC)[C@@H](C)O	238374268	573385719	/nfs/dbraw/zinc/38/57/19/573385719.db2.gz	OKBODYZYBISMPX-RQJHMYQMSA-N	0	0	128.171	0.406	10	30		ACEERN
C[C@@H](C#N)OCCN1CCC(=O)CC1	308567623	573385743	/nfs/dbraw/zinc/38/57/43/573385743.db2.gz	ZFOWZWFRWAAACC-VIFPVBQESA-N	0	0	196.250	0.580	10	30		ACEERN
N#Cc1cnc(CF)nc1	258495120	573389302	/nfs/dbraw/zinc/38/93/02/573389302.db2.gz	KLVYFVRMYRJEFJ-UHFFFAOYSA-N	0	0	137.117	0.818	10	30		ACEERN
c1cnc([C@H]2CO2)cn1	78237859	573389305	/nfs/dbraw/zinc/38/93/05/573389305.db2.gz	IJYPQHDSMAMCRG-ZCFIWIBFSA-N	0	0	122.127	0.548	10	30		ACEERN
C#C[C@H](CCCO)OC	238377057	573389338	/nfs/dbraw/zinc/38/93/38/573389338.db2.gz	ICESGYIXNBXREC-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
Cc1ncn2c1CC[C@H](C=O)C2	107160328	573389359	/nfs/dbraw/zinc/38/93/59/573389359.db2.gz	ASOIYZWCBNVDGA-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
CO[C@@](N)(C#N)c1ccccc1C=O	238376302	573389360	/nfs/dbraw/zinc/38/93/60/573389360.db2.gz	CKBSWYCFRMADSH-JTQLQIEISA-N	0	0	190.202	0.781	10	30		ACEERN
CCC[C@H](C#N)C(=O)N[C@@H](C)CCO	133278574	573389486	/nfs/dbraw/zinc/38/94/86/573389486.db2.gz	OMYYEPYLMQRLDP-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
COC1CC(=O)C(=O)C1C	197334623	573393582	/nfs/dbraw/zinc/39/35/82/573393582.db2.gz	CQWBLRNHKGEIJD-RXMQYKEDSA-N	0	0	142.154	0.241	10	30		ACEERN
CC[S@@](=O)Nc1c(C#N)cnn1C	307142140	573393625	/nfs/dbraw/zinc/39/36/25/573393625.db2.gz	DNOGVFWZCIVKJJ-CYBMUJFWSA-N	0	0	198.251	0.387	10	30		ACEERN
C=C1C=C(C(=O)OC)C=CC1=O	238379327	573393716	/nfs/dbraw/zinc/39/37/16/573393716.db2.gz	MGXRFWHNPRIRJP-UHFFFAOYSA-N	0	0	164.160	0.781	10	30		ACEERN
C=CCC(=O)NCc1ccc(N)nc1	308379164	573393807	/nfs/dbraw/zinc/39/38/07/573393807.db2.gz	REUFLJXHURAOEX-UHFFFAOYSA-N	0	0	191.234	0.856	10	30		ACEERN
C=C1CC(C(=O)OC)C(=O)C[C@H]1O	238378600	573393857	/nfs/dbraw/zinc/39/38/57/573393857.db2.gz	FAYIKXWYIUULDH-SSDOTTSWSA-N	0	0	184.191	0.682	10	30		ACEERN
CO[C@@H](C=O)c1cc(C)nn1C	107162029	573393914	/nfs/dbraw/zinc/39/39/14/573393914.db2.gz	GHOSGTFYNFMJJF-QMMMGPOBSA-N	0	0	168.196	0.615	10	30		ACEERN
CS/C(=N\C#N)N[C@H](C)CCO	133287663	573393922	/nfs/dbraw/zinc/39/39/22/573393922.db2.gz	NYRRAINNKLSKMV-ZCFIWIBFSA-N	0	0	187.268	0.547	10	30		ACEERN
CO[C@@]1(C)C(=O)C=C(C)[C@@]1(C)O	238378146	573393947	/nfs/dbraw/zinc/39/39/47/573393947.db2.gz	NJJUOWRHFDXRRS-BDAKNGLRSA-N	0	0	170.208	0.672	10	30		ACEERN
CCN(CCC#N)Cc1cnc(N)o1	308569949	573393961	/nfs/dbraw/zinc/39/39/61/573393961.db2.gz	JPMFWEOKTRLYCV-UHFFFAOYSA-N	0	0	194.238	0.992	10	30		ACEERN
CC[C@@H](C)[C@](C)(O)C=O	86388487	573394113	/nfs/dbraw/zinc/39/41/13/573394113.db2.gz	NQYCOZGPHRZXCS-RNFRBKRXSA-N	0	0	130.187	0.982	10	30		ACEERN
CC[C@H](C)[C@@](C)(O)C=O	86388492	573394118	/nfs/dbraw/zinc/39/41/18/573394118.db2.gz	NQYCOZGPHRZXCS-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
Cc1nc(C2(C#N)CC2)n2ncncc12	259436700	573394146	/nfs/dbraw/zinc/39/41/46/573394146.db2.gz	AKUKDJNRNDWJBB-UHFFFAOYSA-N	0	0	199.217	0.988	10	30		ACEERN
CC[C@@H](C)[C@@H](C#N)S(C)(=O)=O	86386765	573394162	/nfs/dbraw/zinc/39/41/62/573394162.db2.gz	WSULQEIGTNFENC-RNFRBKRXSA-N	0	0	175.253	0.969	10	30		ACEERN
COC(=O)C1=C([C@H](C)O)CCC1=O	238378846	573394177	/nfs/dbraw/zinc/39/41/77/573394177.db2.gz	PSKUFZVYULNCST-YFKPBYRVSA-N	0	0	184.191	0.200	10	30		ACEERN
CC[C@@H](C)[C@@](C)(O)C=O	86388490	573395209	/nfs/dbraw/zinc/39/52/09/573395209.db2.gz	NQYCOZGPHRZXCS-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
CCNC(=O)NCCN[C@H](C#N)CC	308569122	573395220	/nfs/dbraw/zinc/39/52/20/573395220.db2.gz	JGOIKNJDEIUMLW-QMMMGPOBSA-N	0	0	198.270	0.197	10	30		ACEERN
CNC(=NN)c1ccncc1F	83094415	573395268	/nfs/dbraw/zinc/39/52/68/573395268.db2.gz	STTMPRHRCWSULX-UHFFFAOYSA-N	0	0	168.175	0.060	10	30		ACEERN
C=C1OC=C[C@H]1CO	224087021	573395399	/nfs/dbraw/zinc/39/53/99/573395399.db2.gz	PONGAFQMWOIFLP-LURJTMIESA-N	0	0	112.128	0.653	10	30		ACEERN
N#CCCc1nc(-c2nc[nH]n2)no1	236201005	573395476	/nfs/dbraw/zinc/39/54/76/573395476.db2.gz	TYERLHFNLYKXAO-UHFFFAOYSA-N	0	0	190.166	0.311	10	30		ACEERN
O=CCn1nnc2c(F)cccc21	107166962	573395538	/nfs/dbraw/zinc/39/55/38/573395538.db2.gz	UOEOHWVBPWLIQO-UHFFFAOYSA-N	0	0	179.154	0.769	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@H]1CCO[C@@H]1C	235589500	573395578	/nfs/dbraw/zinc/39/55/78/573395578.db2.gz	QGBHABYIOGLUNC-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COc2c(C#N)nn(C)c2N1	259611211	573395821	/nfs/dbraw/zinc/39/58/21/573395821.db2.gz	GBEMKTGQTIJEGB-RXMQYKEDSA-N	0	0	178.195	0.485	10	30		ACEERN
C=CCOCCNc1ncncc1N	308568985	573396044	/nfs/dbraw/zinc/39/60/44/573396044.db2.gz	ZVEDILCNTJYHCW-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
O=CCn1nnc2cccc(F)c21	107166951	573396054	/nfs/dbraw/zinc/39/60/54/573396054.db2.gz	HWKSTGCWSWSDFB-UHFFFAOYSA-N	0	0	179.154	0.769	10	30		ACEERN
CN(C)[C@H](CNCC#N)c1ccco1	308569754	573396070	/nfs/dbraw/zinc/39/60/70/573396070.db2.gz	BOXVNKVQMNRXAL-SECBINFHSA-N	0	0	193.250	0.995	10	30		ACEERN
CN(CC=O)C[C@@](C)(O)C(F)(F)F	714689168	573396084	/nfs/dbraw/zinc/39/60/84/573396084.db2.gz	NICSGIJQWCTNBI-ZCFIWIBFSA-N	0	0	199.172	0.430	10	30		ACEERN
COC1=C(Cl)C(=O)C=CC1=O	238386953	573396196	/nfs/dbraw/zinc/39/61/96/573396196.db2.gz	LEGSQYXWPASLHA-UHFFFAOYSA-N	0	0	172.567	0.791	10	30		ACEERN
CC[C@H](CC#N)NOC	83099521	573401165	/nfs/dbraw/zinc/40/11/65/573401165.db2.gz	IPYZORWPTYNEQT-ZCFIWIBFSA-N	0	0	128.175	0.830	10	30		ACEERN
COc1cc(C=O)cnc1C#N	238388246	573401209	/nfs/dbraw/zinc/40/12/09/573401209.db2.gz	WDZWRFHOTSAERK-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
CC[C@@H](CC#N)NOC	83099520	573401245	/nfs/dbraw/zinc/40/12/45/573401245.db2.gz	IPYZORWPTYNEQT-LURJTMIESA-N	0	0	128.175	0.830	10	30		ACEERN
N#Cc1cc([C@@H](N)C(F)(F)F)[nH]n1	259439572	573401434	/nfs/dbraw/zinc/40/14/34/573401434.db2.gz	JYJOIHREVWMVDY-RXMQYKEDSA-N	0	0	190.128	0.843	10	30		ACEERN
CO[C@@H]1C(=O)CC[C@@H]1CC#N	238387570	573401454	/nfs/dbraw/zinc/40/14/54/573401454.db2.gz	IURSERASHWCOJY-SVRRBLITSA-N	0	0	153.181	0.894	10	30		ACEERN
CC(C)S(=O)(=O)N[C@H](C)CC#N	50391598	573401509	/nfs/dbraw/zinc/40/15/09/573401509.db2.gz	WHZHAQQVEYTIIU-SSDOTTSWSA-N	0	0	190.268	0.616	10	30		ACEERN
C[C@@H]1NC2=C(C[C@@H]1O)C(=O)CCC2	238388301	573402704	/nfs/dbraw/zinc/40/27/04/573402704.db2.gz	LBYOYVKCUFCKFY-WKEGUHRASA-N	0	0	181.235	0.736	10	30		ACEERN
C[C@@H]1NC2=C(C[C@H]1O)C(=O)CCC2	238388315	573402804	/nfs/dbraw/zinc/40/28/04/573402804.db2.gz	LBYOYVKCUFCKFY-QUBYGPBYSA-N	0	0	181.235	0.736	10	30		ACEERN
N#Cc1c(N)occc1=O	259439879	573402827	/nfs/dbraw/zinc/40/28/27/573402827.db2.gz	UPDOYHAKBOKLIZ-UHFFFAOYSA-N	0	0	136.110	0.094	10	30		ACEERN
CN(C(=O)C(C)(C)C#N)C(C)(C)CO	133440212	573402834	/nfs/dbraw/zinc/40/28/34/573402834.db2.gz	OINVVQMBLXFOMF-UHFFFAOYSA-N	0	0	198.266	0.765	10	30		ACEERN
COc1cc(O)c(C#N)c(C#N)c1O	238387977	573402944	/nfs/dbraw/zinc/40/29/44/573402944.db2.gz	XEMAHYJJWDZZRX-UHFFFAOYSA-N	0	0	190.158	0.850	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)C(C)(C)CO	133439394	573402967	/nfs/dbraw/zinc/40/29/67/573402967.db2.gz	YQRCUGULMMHPBV-QMMMGPOBSA-N	0	0	198.266	0.765	10	30		ACEERN
Cn1c(C#N)cnc1N1CCOCC1	259439574	573403478	/nfs/dbraw/zinc/40/34/78/573403478.db2.gz	VDTUUHZSKIXJRL-UHFFFAOYSA-N	0	0	192.222	0.128	10	30		ACEERN
CC[C@@H](C#N)N(C)C(C)(C)CO	133453524	573403559	/nfs/dbraw/zinc/40/35/59/573403559.db2.gz	SBTNMNSXJGNQFD-QMMMGPOBSA-N	0	0	170.256	0.991	10	30		ACEERN
CCON[C@@H](C#N)CC	83116305	573404034	/nfs/dbraw/zinc/40/40/34/573404034.db2.gz	OHASGBHBGJLECG-ZCFIWIBFSA-N	0	0	128.175	0.830	10	30		ACEERN
C=C[C@H](C(=O)OC)n1cc(OC)cn1	308575313	573404227	/nfs/dbraw/zinc/40/42/27/573404227.db2.gz	HEFUUCVLAGMKJH-MRVPVSSYSA-N	0	0	196.206	0.792	10	30		ACEERN
COC(=O)C#CCC1CCOCC1	258340824	573404287	/nfs/dbraw/zinc/40/42/87/573404287.db2.gz	XTPCBIXIDQJBPO-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCON=c1cc(OCC)nc[nH]1	308574429	573404398	/nfs/dbraw/zinc/40/43/98/573404398.db2.gz	LXOIFDOTSJTXQZ-UHFFFAOYSA-N	0	0	193.206	0.852	10	30		ACEERN
C#CCCNOCC	83116340	573404415	/nfs/dbraw/zinc/40/44/15/573404415.db2.gz	QFEFESXKLJJOSS-UHFFFAOYSA-N	0	0	113.160	0.551	10	30		ACEERN
O=CCn1c(=O)[nH]c2ccc(F)cc21	107182593	573404496	/nfs/dbraw/zinc/40/44/96/573404496.db2.gz	NPXRFWFWCWJVBF-UHFFFAOYSA-N	0	0	194.165	0.668	10	30		ACEERN
N#Cc1ccncc1-n1cncn1	135617329	573404914	/nfs/dbraw/zinc/40/49/14/573404914.db2.gz	XHVVOOBJXIEJGM-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C[C@@H](CS)[C@H](O)CS	238389724	573405073	/nfs/dbraw/zinc/40/50/73/573405073.db2.gz	KZVHJRSISAXYSV-CRCLSJGQSA-N	0	0	152.284	0.843	10	30		ACEERN
N#CCC(=O)NN1CCCC1	118473317	573405079	/nfs/dbraw/zinc/40/50/79/573405079.db2.gz	SJQSEKJEQXWXJB-UHFFFAOYSA-N	0	0	153.185	0.027	10	30		ACEERN
O=CCn1c(=O)[nH]c2cc(F)ccc21	107182596	573405083	/nfs/dbraw/zinc/40/50/83/573405083.db2.gz	YDTTXWYLDSOLDZ-UHFFFAOYSA-N	0	0	194.165	0.668	10	30		ACEERN
O=CCn1c(=O)[nH]c2cccc(F)c21	107182589	573405188	/nfs/dbraw/zinc/40/51/88/573405188.db2.gz	RBHOCZGVXKHOBQ-UHFFFAOYSA-N	0	0	194.165	0.668	10	30		ACEERN
N#C[C@H](CN)c1ccco1	258645762	573405340	/nfs/dbraw/zinc/40/53/40/573405340.db2.gz	SMFMDHIJPDSWGR-LURJTMIESA-N	0	0	136.154	0.845	10	30		ACEERN
C#CC[C@H](NN)[C@H]1OCC[C@@H]1C	235586934	573405786	/nfs/dbraw/zinc/40/57/86/573405786.db2.gz	ZELXOORKRTVWKW-CIUDSAMLSA-N	0	0	168.240	0.267	10	30		ACEERN
C#Cc1ccc(CC(=O)OC)nc1	238390053	573408100	/nfs/dbraw/zinc/40/81/00/573408100.db2.gz	GIUGDSDPDAZRRZ-UHFFFAOYSA-N	0	0	175.187	0.778	10	30		ACEERN
CCc1ccc(NCC#N)nn1	259096134	573406149	/nfs/dbraw/zinc/40/61/49/573406149.db2.gz	AGGNVFOLBRGIEK-UHFFFAOYSA-N	0	0	162.196	0.974	10	30		ACEERN
C#C[C@]1(C)O[C@H](OC)C=CC1=O	238380735	573406181	/nfs/dbraw/zinc/40/61/81/573406181.db2.gz	CCDKCPCVXWCFJU-IUCAKERBSA-N	0	0	166.176	0.506	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@@](C)(O)O1	238388818	573407863	/nfs/dbraw/zinc/40/78/63/573407863.db2.gz	BUHNGNVANNGDHV-SVRRBLITSA-N	0	0	156.181	0.834	10	30		ACEERN
N#Cc1nccn1-c1ccc(N)nn1	135622104	573407885	/nfs/dbraw/zinc/40/78/85/573407885.db2.gz	NHVYKQYUYOKSAY-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C[C@H]1C(C#N)C(=O)CN1C	107217494	573407919	/nfs/dbraw/zinc/40/79/19/573407919.db2.gz	SYHYLGBLBBTCCP-WDSKDSINSA-N	0	0	138.170	0.029	10	30		ACEERN
C=CCN1C(=O)C[C@@H](CO)[C@@H]1C	259440508	573408017	/nfs/dbraw/zinc/40/80/17/573408017.db2.gz	ONHZDDDSXMTAEU-YUMQZZPRSA-N	0	0	169.224	0.402	10	30		ACEERN
CCOC(=O)NCCN[C@@H](C)CC#N	308575718	573408041	/nfs/dbraw/zinc/40/80/41/573408041.db2.gz	DJAAWFIOBGMRSL-QMMMGPOBSA-N	0	0	199.254	0.624	10	30		ACEERN
COC(=O)C1=CNC=C(C(C)=O)[C@@H]1C	238382385	573410114	/nfs/dbraw/zinc/41/01/14/573410114.db2.gz	SRDJVEBKTLEBBJ-LURJTMIESA-N	0	0	195.218	0.756	10	30		ACEERN
CON=CC(=O)N[C@H]1[C@H]2CCC[C@H]21	308385919	573411988	/nfs/dbraw/zinc/41/19/88/573411988.db2.gz	WZCMCJMSFPKTIT-SRSLHRDFSA-N	0	0	182.223	0.533	10	30		ACEERN
COc1ccc(/C=N/N)c(O)c1	118630781	573412073	/nfs/dbraw/zinc/41/20/73/573412073.db2.gz	ILMZLQNLRRMARL-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
C=C1C=C[C@@](C=O)(OC)N1	238382009	573412144	/nfs/dbraw/zinc/41/21/44/573412144.db2.gz	PYZUHXXUPZNGNG-ZETCQYMHSA-N	0	0	139.154	0.201	10	30		ACEERN
C[C@@H](C#N)c1cc(N)on1	107217435	573412220	/nfs/dbraw/zinc/41/22/20/573412220.db2.gz	NPTRSTSKMPSHOD-BYPYZUCNSA-N	0	0	137.142	0.884	10	30		ACEERN
CC[C@]1(C)CC(=O)N(CC=O)N1C	257811170	573414669	/nfs/dbraw/zinc/41/46/69/573414669.db2.gz	AXVZQYKWAZXJIO-SECBINFHSA-N	0	0	184.239	0.433	10	30		ACEERN
O=CCCC(=O)NCc1cscn1	308387027	573414709	/nfs/dbraw/zinc/41/47/09/573414709.db2.gz	VGGMGHLCUIKFAW-UHFFFAOYSA-N	0	0	198.247	0.738	10	30		ACEERN
C[C@H]1OCC[C@@H]1[N@H+](C)CCC=O	133524494	573414826	/nfs/dbraw/zinc/41/48/26/573414826.db2.gz	AZKGIDREDXZZQG-BDAKNGLRSA-N	0	0	171.240	0.685	10	30		ACEERN
Cc1ccc[n+]([C@H](C)C(=O)[O-])c1	118623424	573414969	/nfs/dbraw/zinc/41/49/69/573414969.db2.gz	ZESJYBPLELHHSU-MRVPVSSYSA-O	0	0	166.200	0.928	10	30		ACEERN
C[C@H](C=O)COCCCO	238384602	573416323	/nfs/dbraw/zinc/41/63/23/573416323.db2.gz	KXGUMGFUFOMKJP-SSDOTTSWSA-N	0	0	146.186	0.220	10	30		ACEERN
COc1ccc2[nH+]cc(N)n2c1C#N	238383329	573416341	/nfs/dbraw/zinc/41/63/41/573416341.db2.gz	YASAILKFHGEDDA-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
CC[C@H]1C(=O)[C@@H](C#N)CN1C	107218786	573418700	/nfs/dbraw/zinc/41/87/00/573418700.db2.gz	WBDNCZSCEZTNJK-BQBZGAKWSA-N	0	0	152.197	0.419	10	30		ACEERN
C#CCOC[C@H](C)C(C)=O	238384347	573418709	/nfs/dbraw/zinc/41/87/09/573418709.db2.gz	DEZVAYPVGIQZMN-ZETCQYMHSA-N	0	0	140.182	0.861	10	30		ACEERN
COC1(OC)C=CC(=O)[C@@H]2C[C@@H]21	238383942	573418867	/nfs/dbraw/zinc/41/88/67/573418867.db2.gz	HFKSPICZPMZVTR-RQJHMYQMSA-N	0	0	168.192	0.751	10	30		ACEERN
CCN=C1NC(=O)[C@H](C2(C)CCC2)N1	686128469	573419048	/nfs/dbraw/zinc/41/90/48/573419048.db2.gz	BULSLMSJDSIKJC-SSDOTTSWSA-N	0	0	195.266	0.641	10	30		ACEERN
C[C@@H](CC#N)C[C@H]1NC(=O)NC1=O	238384552	573419073	/nfs/dbraw/zinc/41/90/73/573419073.db2.gz	MXTNYHXXFHPONY-NTSWFWBYSA-N	0	0	181.195	0.134	10	30		ACEERN
C[C@H]1C(C#N)C(=O)CN1C1CC1	107221356	573423123	/nfs/dbraw/zinc/42/31/23/573423123.db2.gz	PQEUZXDWFREZKJ-POYBYMJQSA-N	0	0	164.208	0.562	10	30		ACEERN
N#CC1CCN(C2CC2)CC1=O	107221377	573423147	/nfs/dbraw/zinc/42/31/47/573423147.db2.gz	BZKPDQOOPNPKST-ZETCQYMHSA-N	0	0	164.208	0.563	10	30		ACEERN
CS[C@@]1(C=O)C[C@H]1C=O	238391262	573423252	/nfs/dbraw/zinc/42/32/52/573423252.db2.gz	UQEFIXKTJYUENK-NTSWFWBYSA-N	0	0	144.195	0.506	10	30		ACEERN
C#CCC[C@H](NN)c1csnn1	133673752	573423282	/nfs/dbraw/zinc/42/32/82/573423282.db2.gz	JFMXXOLXLVKPRX-LURJTMIESA-N	0	0	182.252	0.456	10	30		ACEERN
C#CCCCCNC(=O)C1COC1	308381169	573423298	/nfs/dbraw/zinc/42/32/98/573423298.db2.gz	QNLCTMJDVDFLIP-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CCC(N=NC(N)=[NH2+])C1CC1	83142135	573423328	/nfs/dbraw/zinc/42/33/28/573423328.db2.gz	JVQJHBQMFFGHOW-POHAHGRESA-N	0	0	154.217	0.645	10	30		ACEERN
CC(C)N1CC(=O)[C@@H](C#N)[C@@H]1C	107221875	573423367	/nfs/dbraw/zinc/42/33/67/573423367.db2.gz	AFIVFHBMPZTPLZ-YUMQZZPRSA-N	0	0	166.224	0.808	10	30		ACEERN
C[C@H]1C(C#N)C(=O)CN1C1CC1	107221352	573423382	/nfs/dbraw/zinc/42/33/82/573423382.db2.gz	PQEUZXDWFREZKJ-XPUUQOCRSA-N	0	0	164.208	0.562	10	30		ACEERN
CC(C)N1CC(=O)[C@H](C#N)[C@@H]1C	107221881	573423554	/nfs/dbraw/zinc/42/35/54/573423554.db2.gz	AFIVFHBMPZTPLZ-JGVFFNPUSA-N	0	0	166.224	0.808	10	30		ACEERN
N#C[C@H](C=O)c1cccnc1	83137638	573423560	/nfs/dbraw/zinc/42/35/60/573423560.db2.gz	NVGGCUFODOYGJS-MRVPVSSYSA-N	0	0	146.149	0.888	10	30		ACEERN
CO[C@@H]1C(=O)C=CO[C@H]1C	238390460	573423562	/nfs/dbraw/zinc/42/35/62/573423562.db2.gz	XTZTWZQWBFSVJO-FSPLSTOPSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@@H]1C(=O)C=C[C@H]1OC(C)=O	238392769	573429707	/nfs/dbraw/zinc/42/97/07/573429707.db2.gz	YMURQPTVMNZHKI-HTQZYQBOSA-N	0	0	170.164	0.072	10	30		ACEERN
COC(=O)c1cccnc1C#CCO	144267291	573437007	/nfs/dbraw/zinc/43/70/07/573437007.db2.gz	QAICOPQRDYGWNQ-UHFFFAOYSA-N	0	0	191.186	0.212	10	30		ACEERN
N#CCN1C[C@H](C2CCC2)NC1=O	259448164	573437015	/nfs/dbraw/zinc/43/70/15/573437015.db2.gz	MUWQZKUYKACETP-MRVPVSSYSA-N	0	0	179.223	0.704	10	30		ACEERN
C#CCONCC(=O)N[C@@H](C)C(C)C	308582117	573437067	/nfs/dbraw/zinc/43/70/67/573437067.db2.gz	PVSAXOXFPQYWJM-VIFPVBQESA-N	0	0	198.266	0.302	10	30		ACEERN
C#Cc1cc(CC(=O)OC)ccn1	238396447	573437072	/nfs/dbraw/zinc/43/70/72/573437072.db2.gz	DMYBOBSJJMEUDT-UHFFFAOYSA-N	0	0	175.187	0.778	10	30		ACEERN
N#Cc1cc(CCCO)c(O)cc1O	258021647	573437200	/nfs/dbraw/zinc/43/72/00/573437200.db2.gz	IGGRLQBEZNUISR-UHFFFAOYSA-N	0	0	193.202	0.894	10	30		ACEERN
COCC#CCC[C@H](C)O	238395569	573437247	/nfs/dbraw/zinc/43/72/47/573437247.db2.gz	WDAYBOPOODKOIS-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C=C[C@@H](O)CC#CCOC	238395796	573437292	/nfs/dbraw/zinc/43/72/92/573437292.db2.gz	ULEMBLLVDTTYRA-MRVPVSSYSA-N	0	0	140.182	0.573	10	30		ACEERN
C#CCCC[C@@H](N)C(=O)OCC	146332076	573440295	/nfs/dbraw/zinc/44/02/95/573440295.db2.gz	ZKVQZMUUOAKZEI-MRVPVSSYSA-N	0	0	169.224	0.680	10	30		ACEERN
N#CC(F)(F)[C@@H]1CCS(=O)(=O)C1	258021172	573440328	/nfs/dbraw/zinc/44/03/28/573440328.db2.gz	IAAPUXAIMKIHCU-RXMQYKEDSA-N	0	0	195.190	0.580	10	30		ACEERN
COCC#C/C=C/[C@@H](C)O	238396325	573440469	/nfs/dbraw/zinc/44/04/69/573440469.db2.gz	YSNSZJYBBMMLPP-YZCDNWJKSA-N	0	0	140.182	0.573	10	30		ACEERN
COCCNN=C1CCO[C@@H](C)C1	308390551	573440570	/nfs/dbraw/zinc/44/05/70/573440570.db2.gz	ZGODXWSCNWFPFZ-QMMMGPOBSA-N	0	0	186.255	0.777	10	30		ACEERN
C[C@H]1OCC[C@H]1C(=O)C(C#N)C#N	118901077	573440759	/nfs/dbraw/zinc/44/07/59/573440759.db2.gz	VCVRKAXKKUZCNX-HTRCEHHLSA-N	0	0	178.191	0.644	10	30		ACEERN
CN(CC1CCOCC1)C(=O)C#N	258656542	573443140	/nfs/dbraw/zinc/44/31/40/573443140.db2.gz	HRLATSTZIYBJRK-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
CN1NC=C2C(O)=C(C=O)CC[C@@H]21	118889431	573443363	/nfs/dbraw/zinc/44/33/63/573443363.db2.gz	XLGSRLDCYBYKRK-KTERXBQFSA-N	0	0	180.207	0.707	10	30		ACEERN
C=CCn1cccnc1=O	124361651	573443393	/nfs/dbraw/zinc/44/33/93/573443393.db2.gz	LECSSDWVPQGKCN-UHFFFAOYSA-N	0	0	136.154	0.429	10	30		ACEERN
N#Cc1cc(C=O)c([N+](=O)[O-])cn1	306280179	573443447	/nfs/dbraw/zinc/44/34/47/573443447.db2.gz	BYSKRRMJQCRFNN-UHFFFAOYSA-N	0	0	177.119	0.674	10	30		ACEERN
CC[C@@H](C)[C@@H](CO)[NH2+]CC#CCOC	308585950	573443485	/nfs/dbraw/zinc/44/34/85/573443485.db2.gz	IISXWNUKFJAKNK-GHMZBOCLSA-N	0	0	199.294	0.633	10	30		ACEERN
CO[C@@H]1CCC(=O)[C@H](CC=O)C1	238396861	573443572	/nfs/dbraw/zinc/44/35/72/573443572.db2.gz	IJOGIHVBDSABSX-HTQZYQBOSA-N	0	0	170.208	0.960	10	30		ACEERN
C=CCO[C@H](C)C(=O)N[C@@H](C)C#N	308390137	573443574	/nfs/dbraw/zinc/44/35/74/573443574.db2.gz	XLZMRIIECVJBTO-JGVFFNPUSA-N	0	0	182.223	0.606	10	30		ACEERN
C=C(OC)C(=O)COC	238397696	573443617	/nfs/dbraw/zinc/44/36/17/573443617.db2.gz	YCIDRIXIAZFEEJ-UHFFFAOYSA-N	0	0	130.143	0.362	10	30		ACEERN
C[C@H]1OCC[C@@H]1C(=O)C(C#N)C#N	118901082	573443629	/nfs/dbraw/zinc/44/36/29/573443629.db2.gz	VCVRKAXKKUZCNX-SVRRBLITSA-N	0	0	178.191	0.644	10	30		ACEERN
O=CCN1NC2(CCCC2)CC1=O	257816211	573445839	/nfs/dbraw/zinc/44/58/39/573445839.db2.gz	DBXFOYSWBNOJBB-UHFFFAOYSA-N	0	0	182.223	0.235	10	30		ACEERN
CO[C@@H](C=O)CC(C)=O	238399177	573445867	/nfs/dbraw/zinc/44/58/67/573445867.db2.gz	ULIAKIRJNLDDLR-ZCFIWIBFSA-N	0	0	130.143	0.179	10	30		ACEERN
CO[C@@H](C=O)CC(C)(C)O	238399029	573446047	/nfs/dbraw/zinc/44/60/47/573446047.db2.gz	QFEHQANOGRCGFQ-ZCFIWIBFSA-N	0	0	146.186	0.361	10	30		ACEERN
C[C@@H]1CC(C#N)=C(N)NC1=O	137275237	573446108	/nfs/dbraw/zinc/44/61/08/573446108.db2.gz	QPLRAHSQTZKRNL-UHNVWZDZSA-N	0	0	151.169	0.050	10	30		ACEERN
CC[N@@H+]1CC[C@H](C#CC(=O)[O-])C1	258023433	573446137	/nfs/dbraw/zinc/44/61/37/573446137.db2.gz	BRKVAVICGMJPQN-QMMMGPOBSA-N	0	0	167.208	0.416	10	30		ACEERN
C=C(C)C(=O)NCN1CCCC1=O	142565308	573451765	/nfs/dbraw/zinc/45/17/65/573451765.db2.gz	DETAFKZMLXBDKE-UHFFFAOYSA-N	0	0	182.223	0.259	10	30		ACEERN
CCOC(=O)N1CC[C@@H](C#N)C1	107259828	573451808	/nfs/dbraw/zinc/45/18/08/573451808.db2.gz	FHPVWYKAAMUNKT-ZETCQYMHSA-N	0	0	168.196	0.988	10	30		ACEERN
C=C[C@@H](O)[C@@]1(C)CCOC1	642831819	573451986	/nfs/dbraw/zinc/45/19/86/573451986.db2.gz	AUXRMJKYKOXPLR-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
C#CC[C@H](O)[C@@H](CC=C)OCCCO	308589067	573452096	/nfs/dbraw/zinc/45/20/96/573452096.db2.gz	NPXMJTQSIUJHNG-WDEREUQCSA-N	0	0	198.262	0.714	10	30		ACEERN
C=CCn1c(=O)cc(SC)[nH]c1=O	238403007	573454545	/nfs/dbraw/zinc/45/45/45/573454545.db2.gz	CVHREXQSGCHLIM-UHFFFAOYSA-N	0	0	198.247	0.445	10	30		ACEERN
C[C@@H](C#N)[C@@H](C)NCc1cnnn1C	308590929	573454591	/nfs/dbraw/zinc/45/45/91/573454591.db2.gz	KJOCRBUFBLIOGL-JGVFFNPUSA-N	0	0	193.254	0.453	10	30		ACEERN
O=CC#C[C@@H]1CCSC1	258359320	573454772	/nfs/dbraw/zinc/45/47/72/573454772.db2.gz	ZDUPEEULQHQONX-SSDOTTSWSA-N	0	0	140.207	0.942	10	30		ACEERN
COC(=O)Cc1ncc(C#N)cn1	238400546	573455231	/nfs/dbraw/zinc/45/52/31/573455231.db2.gz	VXOXPOIVRIDZJE-UHFFFAOYSA-N	0	0	177.163	0.064	10	30		ACEERN
C[C@H](C#N)[C@@H]1CCN1S(C)(=O)=O	214109443	571716886	/nfs/dbraw/zinc/71/68/86/571716886.db2.gz	MOHAUBCMGMQHNH-RQJHMYQMSA-N	0	0	188.252	0.180	10	30		ACEERN
N#CC(C#N)[C@H]1C=C[C@@H](CO)C1	138787083	571717012	/nfs/dbraw/zinc/71/70/12/571717012.db2.gz	OTLFSXBRUJJYJE-SFYZADRCSA-N	0	0	162.192	0.834	10	30		ACEERN
C=CCCOC[C@@](C)(O)C(=O)OC	70713186	571745727	/nfs/dbraw/zinc/74/57/27/571745727.db2.gz	IHKNNDWTAUIPJR-SECBINFHSA-N	0	0	188.223	0.503	10	30		ACEERN
CCN(C)C(=O)CN(CC#N)C(C)C	70715090	571745741	/nfs/dbraw/zinc/74/57/41/571745741.db2.gz	DKVJQNXDKVGCMI-UHFFFAOYSA-N	0	0	197.282	0.699	10	30		ACEERN
CC(C)N(CC#N)[C@H](C)C(=O)N(C)C	70715193	571745771	/nfs/dbraw/zinc/74/57/71/571745771.db2.gz	RJWIHZGBQQZUQL-SECBINFHSA-N	0	0	197.282	0.697	10	30		ACEERN
C=C(CO)C[C@@H]1CCCS1(=O)=O	258366070	573455351	/nfs/dbraw/zinc/45/53/51/573455351.db2.gz	ZSXRDBHHTQRUNJ-QMMMGPOBSA-N	0	0	190.264	0.502	10	30		ACEERN
CCOC(=O)C[C@H]1CC(=O)C=C[C@H]1O	308591145	573455360	/nfs/dbraw/zinc/45/53/60/573455360.db2.gz	PADSSAHCMKGOCJ-VXNVDRBHSA-N	0	0	198.218	0.446	10	30		ACEERN
COc1cnc(C=O)cc1C#N	238403051	573456881	/nfs/dbraw/zinc/45/68/81/573456881.db2.gz	CFLNHUQGURGAJM-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
N#CCc1nc(C[C@@H]2CCCO2)no1	236238231	573456912	/nfs/dbraw/zinc/45/69/12/573456912.db2.gz	IYVKKSJGSGQMTK-ZETCQYMHSA-N	0	0	193.206	0.857	10	30		ACEERN
C=C(C)CNCC(F)(F)CO	17621554	571764054	/nfs/dbraw/zinc/76/40/54/571764054.db2.gz	LKBQAGTYKFOMDJ-UHFFFAOYSA-N	0	0	165.183	0.780	10	30		ACEERN
C=CCCN1C(=O)O[C@@H](C)[C@H]1O	238402781	573456980	/nfs/dbraw/zinc/45/69/80/573456980.db2.gz	DUPGJZOUYSEJHJ-NKWVEPMBSA-N	0	0	171.196	0.722	10	30		ACEERN
CC[C@H](CN1C[C@@H](C#N)CC1=O)OC	308591346	573456991	/nfs/dbraw/zinc/45/69/91/573456991.db2.gz	VQVVHAKUCSOFRQ-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC(C)(OCC=O)O[N+](=O)[O-]	687806474	571862057	/nfs/dbraw/zinc/86/20/57/571862057.db2.gz	VQKXZJCRQQIIBP-UHFFFAOYSA-N	0	0	163.129	0.146	10	30		ACEERN
CCOC(=O)C[C@H]1CC(=O)C=C[C@@H]1O	308591142	573457036	/nfs/dbraw/zinc/45/70/36/573457036.db2.gz	PADSSAHCMKGOCJ-APPZFPTMSA-N	0	0	198.218	0.446	10	30		ACEERN
C=C[C@H]([NH2+]CCn1ccnc1)C(=O)[O-]	300768469	571906420	/nfs/dbraw/zinc/90/64/20/571906420.db2.gz	AIZLYHLHYKKQOM-QMMMGPOBSA-N	0	0	195.222	0.112	10	30		ACEERN
C#CC[C@@H](C)[NH2+]C/C=C/C(=O)[O-]	235433931	571906426	/nfs/dbraw/zinc/90/64/26/571906426.db2.gz	HZIWEGANDKBZLC-YZCDNWJKSA-N	0	0	167.208	0.629	10	30		ACEERN
Cn1cc(C=NN)c(C(F)F)n1	379325477	571909142	/nfs/dbraw/zinc/90/91/42/571909142.db2.gz	CLDVOPFAPUWUAY-UHFFFAOYSA-N	0	0	174.154	0.650	10	30		ACEERN
C=CC[C@@H]1C=C[C@@H](O)CO1	36466160	571909147	/nfs/dbraw/zinc/90/91/47/571909147.db2.gz	CMGHTTBLMBVSLZ-HTQZYQBOSA-N	0	0	140.182	0.878	10	30		ACEERN
C=C[C@H]1C[C@@H](CO)CO1	36447776	571909170	/nfs/dbraw/zinc/90/91/70/571909170.db2.gz	YUOBVNBFSAGCRS-BQBZGAKWSA-N	0	0	128.171	0.570	10	30		ACEERN
CCCC[C@H](O)C#C[C@@H](C)O	36466293	571909178	/nfs/dbraw/zinc/90/91/78/571909178.db2.gz	WLIWEIIVDTUAHA-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
C=C(C[NH2+][C@H](C)CN(C)C)C(=O)[O-]	235436858	571909271	/nfs/dbraw/zinc/90/92/71/571909271.db2.gz	BGIPQUFTIYMKKZ-MRVPVSSYSA-N	0	0	186.255	0.167	10	30		ACEERN
CO[C@H]1C=CC(=O)[C@H]1C	107264684	573459328	/nfs/dbraw/zinc/45/93/28/573459328.db2.gz	JWSOWWSSBWJXRO-VDTYLAMSSA-N	0	0	126.155	0.776	10	30		ACEERN
O=CC(=CO)c1ccc(C=O)cc1	687729200	571917075	/nfs/dbraw/zinc/91/70/75/571917075.db2.gz	DFEIVXYKPISXIE-UHFFFAOYSA-N	0	0	176.171	0.981	10	30		ACEERN
C[C@H](CO)[C@H](C)NC(=O)CCS	235460725	571917116	/nfs/dbraw/zinc/91/71/16/571917116.db2.gz	KERZZMLSLCTYGO-RQJHMYQMSA-N	0	0	191.296	0.439	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@@H](COC)C(=O)[O-]	234734524	571917120	/nfs/dbraw/zinc/91/71/20/571917120.db2.gz	JJBGTGZBCARPEA-RQJHMYQMSA-N	0	0	173.212	0.250	10	30		ACEERN
C=CCO[C@@H](C)CNC=CC(=O)OC	393665492	573459398	/nfs/dbraw/zinc/45/93/98/573459398.db2.gz	HSGFELYVHFBMNR-CYNONHLPSA-N	0	0	199.250	0.854	10	30		ACEERN
COc1ccccc1NC(=N)NC#N	39256710	571917208	/nfs/dbraw/zinc/91/72/08/571917208.db2.gz	IQYUIARKXKFWLV-UHFFFAOYSA-N	0	0	190.206	0.712	10	30		ACEERN
CC[C@H](F)C=O	39271192	571919914	/nfs/dbraw/zinc/91/99/14/571919914.db2.gz	NJNZFAYODVNZSC-BYPYZUCNSA-N	0	0	90.097	0.933	10	30		ACEERN
C#CCN(CC)C(=O)CC(C)=O	130162566	573459415	/nfs/dbraw/zinc/45/94/15/573459415.db2.gz	PNRWQXULTSEGBT-UHFFFAOYSA-N	0	0	167.208	0.447	10	30		ACEERN
Cn1c(=O)cc(N=[N+]=[N-])oc1=O	39319444	571922633	/nfs/dbraw/zinc/92/26/33/571922633.db2.gz	UUYVPRAWTXFCMY-UHFFFAOYSA-N	0	0	168.112	0.280	10	30		ACEERN
C=C[C@H](C)[C@@H]1C(=O)C=C[C@H]1O	39376511	571923303	/nfs/dbraw/zinc/92/33/03/571923303.db2.gz	XKQAKDFQTRPWPW-OOZYFLPDSA-N	0	0	152.193	0.925	10	30		ACEERN
CO[C@H]1C=CC(=O)[C@@H]1C	107264682	573459437	/nfs/dbraw/zinc/45/94/37/573459437.db2.gz	JWSOWWSSBWJXRO-FSPLSTOPSA-N	0	0	126.155	0.776	10	30		ACEERN
C[C@@H]1OC(=O)C[C@H](C=O)[C@@H]1C	238402214	573459446	/nfs/dbraw/zinc/45/94/46/573459446.db2.gz	NGSRQJPJIGCRJK-DSYKOEDSSA-N	0	0	156.181	0.773	10	30		ACEERN
C=C(Cl)[C@@H](CO)OC	238402957	573459456	/nfs/dbraw/zinc/45/94/56/573459456.db2.gz	RAZXTMMRTLCFFX-RXMQYKEDSA-N	0	0	136.578	0.746	10	30		ACEERN
C[C@@H](C#N)NCCOCC(F)F	235517098	571942562	/nfs/dbraw/zinc/94/25/62/571942562.db2.gz	CFLRFMIPINWMIR-LURJTMIESA-N	0	0	178.182	0.770	10	30		ACEERN
C[C@H]1C[C@](O)(CC#N)CO1	401589290	571942579	/nfs/dbraw/zinc/94/25/79/571942579.db2.gz	VQPQXYCATVRVHI-NKWVEPMBSA-N	0	0	141.170	0.440	10	30		ACEERN
C#CCCCSCC(N)=O	300849703	571942847	/nfs/dbraw/zinc/94/28/47/571942847.db2.gz	SLILCDSYYSNWFK-UHFFFAOYSA-N	0	0	157.238	0.618	10	30		ACEERN
C=CCN1CCO[C@@H](CCCO)C1=O	259458306	573459536	/nfs/dbraw/zinc/45/95/36/573459536.db2.gz	WVKWVAZMTUFYLQ-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
O=C([O-])C#CCC1CC[NH2+]CC1	258367399	573460540	/nfs/dbraw/zinc/46/05/40/573460540.db2.gz	ZWDLIZDNVKGNEC-UHFFFAOYSA-N	0	0	167.208	0.464	10	30		ACEERN
C#CCCNC(=O)/C=C\C	216711716	571953477	/nfs/dbraw/zinc/95/34/77/571953477.db2.gz	SRZDSNNBAHTZTN-XQRVVYSFSA-N	0	0	137.182	0.702	10	30		ACEERN
CC(C)(CCC#N)[C@@H](O)C[N+](=O)[O-]	687757610	571953478	/nfs/dbraw/zinc/95/34/78/571953478.db2.gz	RMGWJXNRQKBLLD-ZETCQYMHSA-N	0	0	186.211	0.954	10	30		ACEERN
C[C@@H](O)C[C@H](CCC#N)[N+](=O)[O-]	687757687	571953500	/nfs/dbraw/zinc/95/35/00/571953500.db2.gz	DGTGXBJLYBRHNC-RQJHMYQMSA-N	0	0	172.184	0.706	10	30		ACEERN
CC(=O)C/C(C)=N/N	139598566	571954319	/nfs/dbraw/zinc/95/43/19/571954319.db2.gz	ASXRZNPLAGKXEN-QPJJXVBHSA-N	0	0	114.148	0.300	10	30		ACEERN
C=CCOC(=O)[C@@H](O)/C=C/C	238054403	571964101	/nfs/dbraw/zinc/96/41/01/571964101.db2.gz	NFERELIQWYLYCM-MZTFZBDOSA-N	0	0	156.181	0.653	10	30		ACEERN
CC[C@H](C)CS(=O)(=O)CC#N	233985964	571971194	/nfs/dbraw/zinc/97/11/94/571971194.db2.gz	DXCGOHNXNNZUAR-ZETCQYMHSA-N	0	0	175.253	0.971	10	30		ACEERN
CCOC(=O)Cc1nnc(CC#N)o1	24576852	571971240	/nfs/dbraw/zinc/97/12/40/571971240.db2.gz	FPSHRZKSROSAHF-UHFFFAOYSA-N	0	0	195.178	0.241	10	30		ACEERN
C=CCN1[C@@H](C)CNC(=O)[C@@H]1CC#N	219377256	571972593	/nfs/dbraw/zinc/97/25/93/571972593.db2.gz	SXPCRNSJWFEVGV-IUCAKERBSA-N	0	0	193.250	0.275	10	30		ACEERN
CO[C@H]1CCCC[C@]1(C#N)OCCO	234824892	571972643	/nfs/dbraw/zinc/97/26/43/571972643.db2.gz	WDSXTQCVXAATKR-VHSXEESVSA-N	0	0	199.250	0.847	10	30		ACEERN
CO[C@@H]1CCCC[C@@]1(C#N)OCCO	234826872	571972757	/nfs/dbraw/zinc/97/27/57/571972757.db2.gz	WDSXTQCVXAATKR-ZJUUUORDSA-N	0	0	199.250	0.847	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](OC)C1)C(=O)[O-]	234821769	571973069	/nfs/dbraw/zinc/97/30/69/571973069.db2.gz	POMXIISVIRBSME-MRVPVSSYSA-N	0	0	185.223	0.348	10	30		ACEERN
CO[C@H]1C[C@@H]2[C@@H](C=O)CC[C@@H]2O1	238403928	573465235	/nfs/dbraw/zinc/46/52/35/573465235.db2.gz	ZQUREVKMEDDHAK-LURQLKTLSA-N	0	0	170.208	0.973	10	30		ACEERN
C=CC1(C(C)C)C(=O)NC(=O)NC1=O	139812996	571976079	/nfs/dbraw/zinc/97/60/79/571976079.db2.gz	LUYJWKADMMYBRD-UHFFFAOYSA-N	0	0	196.206	0.181	10	30		ACEERN
C[C@H]1COC(C#N)=N1	259465500	573472051	/nfs/dbraw/zinc/47/20/51/573472051.db2.gz	APAMSDYALPVNCY-BYPYZUCNSA-N	0	0	110.116	0.327	10	30		ACEERN
CC(=NN)C(C)(C)n1cncn1	388404556	571984876	/nfs/dbraw/zinc/98/48/76/571984876.db2.gz	QZLGWLRJUHEIDF-UHFFFAOYSA-N	0	0	167.216	0.348	10	30		ACEERN
C=C/C=C(/CO)C1=C[C@@H](O)CCC1=O	141761697	573471896	/nfs/dbraw/zinc/47/18/96/573471896.db2.gz	NULAGQBHFUHTPE-CHDHTGKKSA-N	0	0	194.230	0.741	10	30		ACEERN
CC(C)OC[C@](C)(O)CC=O	86521161	573471899	/nfs/dbraw/zinc/47/18/99/573471899.db2.gz	YDKZPZMEQQCELU-MRVPVSSYSA-N	0	0	160.213	0.751	10	30		ACEERN
C[C@@H](C#N)c1cc(=O)n(C)n1C	107283497	573471979	/nfs/dbraw/zinc/47/19/79/573471979.db2.gz	LVXJNSFUFOXQMP-LURJTMIESA-N	0	0	165.196	0.351	10	30		ACEERN
C=C1C[C@H]2C(=O)NC=C[C@@]12OC	196426203	571977940	/nfs/dbraw/zinc/97/79/40/571977940.db2.gz	AOAIJSQSEYSGDW-IONNQARKSA-N	0	0	165.192	0.591	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N(C)CCCO	300834581	571977982	/nfs/dbraw/zinc/97/79/82/571977982.db2.gz	PJQDCTVXIRUEBB-SECBINFHSA-N	0	0	198.266	0.623	10	30		ACEERN
C[C@@](N)(C#N)Cc1cccnc1	41167666	571978040	/nfs/dbraw/zinc/97/80/40/571978040.db2.gz	BIRGHCZZFZWWHO-VIFPVBQESA-N	0	0	161.208	0.865	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC=C[C@@]12OC	196426228	571978142	/nfs/dbraw/zinc/97/81/42/571978142.db2.gz	AOAIJSQSEYSGDW-VXNVDRBHSA-N	0	0	165.192	0.591	10	30		ACEERN
N#Cc1occ2c1NC(=O)CN2	259463378	573472017	/nfs/dbraw/zinc/47/20/17/573472017.db2.gz	XWRTXVOJRQOZBJ-UHFFFAOYSA-N	0	0	163.136	0.515	10	30		ACEERN
N#Cc1c[nH]nc1NC[C@@H]1CCCO1	306413864	573472025	/nfs/dbraw/zinc/47/20/25/573472025.db2.gz	NWFCZSZOMNHGLH-QMMMGPOBSA-N	0	0	192.222	0.872	10	30		ACEERN
C[C@@H]1OCC[C@@H](CC=O)CO1	238410188	573472026	/nfs/dbraw/zinc/47/20/26/573472026.db2.gz	JUAOMXUXWOEQKB-HTQZYQBOSA-N	0	0	158.197	0.975	10	30		ACEERN
COC[C@H](C)NC(=O)CCS	300208596	571982690	/nfs/dbraw/zinc/98/26/90/571982690.db2.gz	CJXBVNGDQQEPAY-LURJTMIESA-N	0	0	177.269	0.457	10	30		ACEERN
CCOC1CC(=NN[C@H](C)CO)C1	393447447	571997544	/nfs/dbraw/zinc/99/75/44/571997544.db2.gz	UFBYXGRAAUAEAW-YOXFSPIKSA-N	0	0	186.255	0.512	10	30		ACEERN
N#CCc1onc2c1COCC2	107290874	573477696	/nfs/dbraw/zinc/47/76/96/573477696.db2.gz	GARDXGANEZQAJT-UHFFFAOYSA-N	0	0	164.164	0.813	10	30		ACEERN
CC(=O)CCC1=NOC(=O)[C@H]1C	107285483	573477729	/nfs/dbraw/zinc/47/77/29/573477729.db2.gz	YPPZSLWIQKTBCK-LURJTMIESA-N	0	0	169.180	0.905	10	30		ACEERN
Cc1cc(CC#N)[nH]c(=O)n1	107289780	573477744	/nfs/dbraw/zinc/47/77/44/573477744.db2.gz	NRPHHFLOVGBOJZ-UHFFFAOYSA-N	0	0	149.153	0.557	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@@H]1CCO1	308392115	573477758	/nfs/dbraw/zinc/47/77/58/573477758.db2.gz	BMWXVAQLFYBSKR-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
N#Cc1cc2n(c1)CCCS2(=O)=O	75087229	573477763	/nfs/dbraw/zinc/47/77/63/573477763.db2.gz	AIADETRNDRDLFN-UHFFFAOYSA-N	0	0	196.231	0.537	10	30		ACEERN
C=C[C@@]1(O)CCCC[C@H]1O	77912190	571988529	/nfs/dbraw/zinc/98/85/29/571988529.db2.gz	KISOOWMWOZIFDK-HTQZYQBOSA-N	0	0	142.198	0.838	10	30		ACEERN
N#Cc1onc2c1CCNC2	24732459	571988586	/nfs/dbraw/zinc/98/85/86/571988586.db2.gz	OQLLEUMDLBPKBX-UHFFFAOYSA-N	0	0	149.153	0.192	10	30		ACEERN
N#C[C@H](C(=O)[O-])[C@H]1C[NH+]2CCC1CC2	139931948	571989174	/nfs/dbraw/zinc/98/91/74/571989174.db2.gz	DCUYXKNSNMPQCA-IUCAKERBSA-N	0	0	194.234	0.553	10	30		ACEERN
N#CC1([C@H]2COCC2=O)CCC1	687818494	571989238	/nfs/dbraw/zinc/98/92/38/571989238.db2.gz	IXRFHEPBHSBECA-ZETCQYMHSA-N	0	0	165.192	0.896	10	30		ACEERN
N#Cc1ccoc1CN	236255681	573477880	/nfs/dbraw/zinc/47/78/80/573477880.db2.gz	YTKGBQDTIWADMC-UHFFFAOYSA-N	0	0	122.127	0.610	10	30		ACEERN
CO[C@@H]1CC[C@@](C=O)(OC)O1	77945954	571991251	/nfs/dbraw/zinc/99/12/51/571991251.db2.gz	CGQKBDIQJYZMQF-NKWVEPMBSA-N	0	0	160.169	0.311	10	30		ACEERN
N#CC(=O)NC1CCCC1	258666431	573477896	/nfs/dbraw/zinc/47/78/96/573477896.db2.gz	HGECVTYZFCNWKD-UHFFFAOYSA-N	0	0	138.170	0.569	10	30		ACEERN
C[C@]1(C2CC2)CC(=O)N(CC=O)O1	257818381	573477898	/nfs/dbraw/zinc/47/78/98/573477898.db2.gz	DYCRRKORSOWBOS-SECBINFHSA-N	0	0	183.207	0.518	10	30		ACEERN
CN[C@@](C#N)(CN(C)C1CC1)C1CC1	68899246	572002534	/nfs/dbraw/zinc/00/25/34/572002534.db2.gz	IYHMTOPFABLNDZ-NSHDSACASA-N	0	0	193.294	0.972	10	30		ACEERN
CCN(C)C[C@](C#N)(NC)C1CC1	68899145	572002548	/nfs/dbraw/zinc/00/25/48/572002548.db2.gz	BMIUGLWSJLURDQ-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CC(C)COC(=O)[C@H](N)CS	34140480	572002633	/nfs/dbraw/zinc/00/26/33/572002633.db2.gz	PAZWHUZRXREQEM-ZCFIWIBFSA-N	0	0	177.269	0.443	10	30		ACEERN
N#Cc1ccc(N)c(C(N)=O)c1F	219574317	572000288	/nfs/dbraw/zinc/00/02/88/572000288.db2.gz	FJJZYYRRQOOQOU-UHFFFAOYSA-N	0	0	179.154	0.378	10	30		ACEERN
CN[C@](C#N)(CN(C)C1CC1)C1CC1	68899241	572000687	/nfs/dbraw/zinc/00/06/87/572000687.db2.gz	IYHMTOPFABLNDZ-LLVKDONJSA-N	0	0	193.294	0.972	10	30		ACEERN
CN[C@@](C#N)(CN1CCCC1)C1CC1	68898205	572000704	/nfs/dbraw/zinc/00/07/04/572000704.db2.gz	BJWXXFKAAHHRSN-NSHDSACASA-N	0	0	193.294	0.974	10	30		ACEERN
CCN[C@](C#N)(CN(C)C)C1CC1	68898813	572000720	/nfs/dbraw/zinc/00/07/20/572000720.db2.gz	KSPFUSVSIDAHGP-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CCCC(O)=C(C#N)C(=O)OC	238240424	572001035	/nfs/dbraw/zinc/00/10/35/572001035.db2.gz	WIXZKAYLYMRNAA-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
CN(C[C@](N)(C#N)C1CC1)C1CC1	68899271	572001056	/nfs/dbraw/zinc/00/10/56/572001056.db2.gz	NUQPFGSVQCHNCD-SNVBAGLBSA-N	0	0	179.267	0.712	10	30		ACEERN
COc1cccc(C(N)=NN)c1OC	42013656	572001077	/nfs/dbraw/zinc/00/10/77/572001077.db2.gz	VUOWMWWXCFOEFW-UHFFFAOYSA-N	0	0	195.222	0.283	10	30		ACEERN
COCCOCCC[C@@H](C#N)CO	234981281	572015358	/nfs/dbraw/zinc/01/53/58/572015358.db2.gz	PANYTFNMXJNXCO-VIFPVBQESA-N	0	0	187.239	0.562	10	30		ACEERN
O=C[C@H](F)C1CSC1	257819182	573481534	/nfs/dbraw/zinc/48/15/34/573481534.db2.gz	DBKJPPNBDKSMMY-YFKPBYRVSA-N	0	0	134.175	0.886	10	30		ACEERN
C#C[C@@H](C)CCC(N)=O	238415837	573481541	/nfs/dbraw/zinc/48/15/41/573481541.db2.gz	IJOHWWKETVPRRV-ZCFIWIBFSA-N	0	0	125.171	0.521	10	30		ACEERN
C[C@@H](C#N)c1cc(N)ncn1	107286406	573481607	/nfs/dbraw/zinc/48/16/07/573481607.db2.gz	HVKBSDBRRCCSDV-YFKPBYRVSA-N	0	0	148.169	0.686	10	30		ACEERN
C[C@@H](C=O)CN1CN(C)C(=O)N(C)C1	238414752	573481626	/nfs/dbraw/zinc/48/16/26/573481626.db2.gz	DQICAJHLLRKGLH-MRVPVSSYSA-N	0	0	199.254	0.036	10	30		ACEERN
C[C@@H](C#N)OCCNCc1ncon1	308596176	573481637	/nfs/dbraw/zinc/48/16/37/573481637.db2.gz	RXWLRWLJHOECBM-ZETCQYMHSA-N	0	0	196.210	0.088	10	30		ACEERN
COCCOC[C@](N)(C#N)C1CC1	68906217	572006624	/nfs/dbraw/zinc/00/66/24/572006624.db2.gz	YLLALGMEUUMHDQ-SECBINFHSA-N	0	0	184.239	0.280	10	30		ACEERN
C#CCC[C@@H](O)[C@@H]1CSCC[N@H+]1C	234360730	572006666	/nfs/dbraw/zinc/00/66/66/572006666.db2.gz	HTQVPKWERQWPHB-VHSXEESVSA-N	0	0	199.319	0.808	10	30		ACEERN
C=C[C@@]1(O)C=CC(=O)C1	14513135	572006678	/nfs/dbraw/zinc/00/66/78/572006678.db2.gz	LAIIYRQVJVODPJ-SSDOTTSWSA-N	0	0	124.139	0.433	10	30		ACEERN
C/C(C[C@@H](C)O)=N\O	14502508	572006680	/nfs/dbraw/zinc/00/66/80/572006680.db2.gz	QROVCYCDIMEWDY-YWSOBTQUSA-N	0	0	117.148	0.607	10	30		ACEERN
COCCOC[C@@](N)(C#N)C1CC1	68906213	572006702	/nfs/dbraw/zinc/00/67/02/572006702.db2.gz	YLLALGMEUUMHDQ-VIFPVBQESA-N	0	0	184.239	0.280	10	30		ACEERN
CCCCN(C)C(=O)C/C(N)=N/O	34975376	572006758	/nfs/dbraw/zinc/00/67/58/572006758.db2.gz	WFUXLBRLTWERJQ-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
C/C(C[C@H](C)O)=N\O	14502510	572006767	/nfs/dbraw/zinc/00/67/67/572006767.db2.gz	QROVCYCDIMEWDY-WHEKYOLUSA-N	0	0	117.148	0.607	10	30		ACEERN
N#CCc1cc(N)ncn1	107286351	573481669	/nfs/dbraw/zinc/48/16/69/573481669.db2.gz	IPZRREBNOVIVKG-UHFFFAOYSA-N	0	0	134.142	0.125	10	30		ACEERN
COCCCOC[C@@](N)(C#N)C1CC1	68904790	572008572	/nfs/dbraw/zinc/00/85/72/572008572.db2.gz	MAJOHFJUWHFTGH-JTQLQIEISA-N	0	0	198.266	0.671	10	30		ACEERN
CCOCCOC[C@](N)(C#N)C1CC1	68905891	572008588	/nfs/dbraw/zinc/00/85/88/572008588.db2.gz	DKLNRGDNORJQKI-SNVBAGLBSA-N	0	0	198.266	0.671	10	30		ACEERN
C=C(C)[C@H]1C(=O)O[C@]1(C)CO	221305244	572008599	/nfs/dbraw/zinc/00/85/99/572008599.db2.gz	WRALXSGZWIBNLB-POYBYMJQSA-N	0	0	156.181	0.487	10	30		ACEERN
C=C[C@]1(C)C(=O)O[C@]1(C)CO	221305833	572008925	/nfs/dbraw/zinc/00/89/25/572008925.db2.gz	OYJNCGIECOXDPA-HTQZYQBOSA-N	0	0	156.181	0.487	10	30		ACEERN
C=C[C@@]1(C)C(=O)O[C@]1(C)CO	221305709	572008932	/nfs/dbraw/zinc/00/89/32/572008932.db2.gz	OYJNCGIECOXDPA-JGVFFNPUSA-N	0	0	156.181	0.487	10	30		ACEERN
O=C[C@@H](F)C1CSC1	257819180	573481718	/nfs/dbraw/zinc/48/17/18/573481718.db2.gz	DBKJPPNBDKSMMY-RXMQYKEDSA-N	0	0	134.175	0.886	10	30		ACEERN
C=C(C)[C@@H]1C(=O)N[C@@H]1CC(OC)OC	238340984	572015305	/nfs/dbraw/zinc/01/53/05/572015305.db2.gz	LVIOANSGOFLIDR-APPZFPTMSA-N	0	0	199.250	0.686	10	30		ACEERN
C#C/C=C/C#C[C@H](C)NN	211840405	573485081	/nfs/dbraw/zinc/48/50/81/573485081.db2.gz	NTLPSDFPCDVSBB-ZJELKQJVSA-N	0	0	134.182	0.031	10	30		ACEERN
CC(=O)CCN1CCCC(=O)O1	257818961	573485086	/nfs/dbraw/zinc/48/50/86/573485086.db2.gz	FDTARWQOQULVJH-UHFFFAOYSA-N	0	0	171.196	0.520	10	30		ACEERN
N#Cc1ncccc1C/C(N)=N/O	107335036	573485090	/nfs/dbraw/zinc/48/50/90/573485090.db2.gz	XCKUPOXNZWGDKG-UHFFFAOYSA-N	0	0	176.179	0.242	10	30		ACEERN
C=C([C@@H](C)O)[S@](C)=O	238415654	573485134	/nfs/dbraw/zinc/48/51/34/573485134.db2.gz	WHMKWZXXQXTXOY-VHWMUFPASA-N	0	0	134.200	0.259	10	30		ACEERN
C=CCNS(=O)(=O)CC(C)C	82367370	572018434	/nfs/dbraw/zinc/01/84/34/572018434.db2.gz	XQLOACJLILLKMS-UHFFFAOYSA-N	0	0	177.269	0.748	10	30		ACEERN
C#CCC(=O)N(C)CCC(=O)OC	234516746	572018441	/nfs/dbraw/zinc/01/84/41/572018441.db2.gz	PRJVNJVDAWGTBD-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
C=CC[C@H]1OC(=O)N[C@@H]1C(=O)OC	238345470	572018561	/nfs/dbraw/zinc/01/85/61/572018561.db2.gz	PIOAAKRAIQMCNR-RITPCOANSA-N	0	0	185.179	0.213	10	30		ACEERN
CCC(=O)OC[C@H]1CO1	33506344	572018566	/nfs/dbraw/zinc/01/85/66/572018566.db2.gz	QNAJAJLBHMMOJB-RXMQYKEDSA-N	0	0	130.143	0.338	10	30		ACEERN
C=C1C(=O)OC[C@@H]2[C@H](C)C[C@@H](O)[C@@H]12	14828309	572021468	/nfs/dbraw/zinc/02/14/68/572021468.db2.gz	HSPJCHOGDIAXPU-YYNOVJQHSA-N	0	0	182.219	0.733	10	30		ACEERN
C[C@H](O)[C@H](C)SCC/C(N)=N/O	235580699	572022682	/nfs/dbraw/zinc/02/26/82/572022682.db2.gz	KFDJOXKIVPDFNQ-WDSKDSINSA-N	0	0	192.284	0.625	10	30		ACEERN
COCCNN=C[C@H](C)OC	393462773	572022751	/nfs/dbraw/zinc/02/27/51/572022751.db2.gz	ANSXAYSSUIFGNC-ZETCQYMHSA-N	0	0	160.217	0.243	10	30		ACEERN
CO[C@]1(C)NC(=O)C[C@@]1(C)C#N	238414786	573485201	/nfs/dbraw/zinc/48/52/01/573485201.db2.gz	JZZBRHIMCHGZIM-YUMQZZPRSA-N	0	0	168.196	0.399	10	30		ACEERN
CC(=O)OC(OC(C)=O)[C@H](C)C=O	238440904	572023773	/nfs/dbraw/zinc/02/37/73/572023773.db2.gz	UICAELVYJXIGPK-RXMQYKEDSA-N	0	0	188.179	0.274	10	30		ACEERN
CCSCCC(=O)NCC=O	258039191	573490546	/nfs/dbraw/zinc/49/05/46/573490546.db2.gz	SVPPRTRXHOARIY-UHFFFAOYSA-N	0	0	175.253	0.445	10	30		ACEERN
O=CCc1cnc(CCCO)s1	258038748	573490609	/nfs/dbraw/zinc/49/06/09/573490609.db2.gz	KHHPYSLAILGJBS-UHFFFAOYSA-N	0	0	185.248	0.809	10	30		ACEERN
CCc1c(C#N)cnc(N)c1C#N	38810249	572026786	/nfs/dbraw/zinc/02/67/86/572026786.db2.gz	PDHAXJWHSIYQPI-UHFFFAOYSA-N	0	0	172.191	0.970	10	30		ACEERN
C=C[C@H](C)ON[C@H](C)c1cn(C)nn1	715848202	573490672	/nfs/dbraw/zinc/49/06/72/573490672.db2.gz	ACDMMMAWPYSLEH-JGVFFNPUSA-N	0	0	196.254	0.972	10	30		ACEERN
Cc1c([C@@H](O)[C@@H](C)C#N)cnn1C	86553420	573490710	/nfs/dbraw/zinc/49/07/10/573490710.db2.gz	NZTADWZIWMLWEL-RCOVLWMOSA-N	0	0	179.223	0.922	10	30		ACEERN
CC(=O)CC#CCOC(C)=O	33822736	572036070	/nfs/dbraw/zinc/03/60/70/572036070.db2.gz	AKLQSQDCXXROST-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
N#C[C@H](N)COc1ccccc1CO	82505730	572036466	/nfs/dbraw/zinc/03/64/66/572036466.db2.gz	UHKGQFVKNDZEII-VIFPVBQESA-N	0	0	192.218	0.409	10	30		ACEERN
CO[C@H](O)[C@H]1CC[C@@H](C=O)C1	238408255	573492457	/nfs/dbraw/zinc/49/24/57/573492457.db2.gz	JIVBRHUQWXWRQV-CSMHCCOUSA-N	0	0	158.197	0.566	10	30		ACEERN
C=C(C)C#CC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O	15267621	572041849	/nfs/dbraw/zinc/04/18/49/572041849.db2.gz	PQAVKHOYIGJVBH-INTQDDNPSA-N	0	0	190.198	0.203	10	30		ACEERN
N[C@@H](CS)c1nc(CC2CC2)no1	687701642	572041929	/nfs/dbraw/zinc/04/19/29/572041929.db2.gz	WACXTGNJJQZNFA-LURJTMIESA-N	0	0	199.279	0.952	10	30		ACEERN
Cn1ccc(CCCC=O)n1	124485137	573492967	/nfs/dbraw/zinc/49/29/67/573492967.db2.gz	RFHQLIPWBZZZGJ-UHFFFAOYSA-N	0	0	152.197	0.942	10	30		ACEERN
C=C(C[NH2+][C@]1(C)CCO[C@@H]1C)C(=O)[O-]	235594270	572042853	/nfs/dbraw/zinc/04/28/53/572042853.db2.gz	DWNUNTZPKZMTSM-PSASIEDQSA-N	0	0	199.250	0.784	10	30		ACEERN
C#C[C@H](C)CCC(N)=O	238408396	573493049	/nfs/dbraw/zinc/49/30/49/573493049.db2.gz	IJOHWWKETVPRRV-LURJTMIESA-N	0	0	125.171	0.521	10	30		ACEERN
COC(CNC[C@H](C)C#N)OC	82534751	572045129	/nfs/dbraw/zinc/04/51/29/572045129.db2.gz	JIOJSYYCMGEKIU-SSDOTTSWSA-N	0	0	172.228	0.355	10	30		ACEERN
C=CCN1C(=O)OCC[C@H]1C#N	259473766	573493123	/nfs/dbraw/zinc/49/31/23/573493123.db2.gz	YFEMQIDWFLZPCQ-ZETCQYMHSA-N	0	0	166.180	0.907	10	30		ACEERN
O=CC#CC=C1C2C3C2C2C1C32	196447074	572055163	/nfs/dbraw/zinc/05/51/63/572055163.db2.gz	AAGUSWFRVSOZJD-UHFFFAOYSA-N	0	0	156.184	0.867	10	30		ACEERN
C[C@H](C=O)CCc1cn(C)nn1	235089156	572055167	/nfs/dbraw/zinc/05/51/67/572055167.db2.gz	AGNZLLXWNZRRPF-ZETCQYMHSA-N	0	0	167.212	0.583	10	30		ACEERN
C=C(C)C(=O)NC(=O)OCC	34109820	572055195	/nfs/dbraw/zinc/05/51/95/572055195.db2.gz	DOEXKUOGPAEBAD-UHFFFAOYSA-N	0	0	157.169	0.835	10	30		ACEERN
C#CCC1=C[C@H](OC(C)=O)CC1=O	34131891	572058458	/nfs/dbraw/zinc/05/84/58/572058458.db2.gz	KEWXPIULBFTIJE-VIFPVBQESA-N	0	0	178.187	0.841	10	30		ACEERN
COc1cccc(NC(=N)NC#N)c1	34130431	572058479	/nfs/dbraw/zinc/05/84/79/572058479.db2.gz	LXRUTUOYAGNOJW-UHFFFAOYSA-N	0	0	190.206	0.712	10	30		ACEERN
CC(C)(CC#N)[C@H]1O[C@H]1CO	196452594	572060450	/nfs/dbraw/zinc/06/04/50/572060450.db2.gz	ZJPUKQJDSSFQGQ-BQBZGAKWSA-N	0	0	155.197	0.686	10	30		ACEERN
NC(=S)N=Cc1ccnnc1	334138566	572042835	/nfs/dbraw/zinc/04/28/35/572042835.db2.gz	OIBVILIEFXLDDP-UHFFFAOYSA-N	0	0	166.209	0.139	10	30		ACEERN
O[C@H]1CSC[C@H]1S	34518822	572089485	/nfs/dbraw/zinc/08/94/85/572089485.db2.gz	YFENELULEUHLMY-IUYQGCFVSA-N	0	0	136.241	0.393	10	30		ACEERN
O=CC[C@@H]1CCC[C@@H]1O	34497530	572089530	/nfs/dbraw/zinc/08/95/30/572089530.db2.gz	KKTAJRGQLLFRJJ-BQBZGAKWSA-N	0	0	128.171	0.736	10	30		ACEERN
CC[C@H](C)n1ccc(C[C@@H](O)C=O)n1	84991301	572089563	/nfs/dbraw/zinc/08/95/63/572089563.db2.gz	HYLCNYUJLSUAFU-WCBMZHEXSA-N	0	0	196.250	0.956	10	30		ACEERN
N#Cc1ccnc(OC2COC2)c1N	165346176	572089579	/nfs/dbraw/zinc/08/95/79/572089579.db2.gz	RRINECXQHWAXFU-UHFFFAOYSA-N	0	0	191.190	0.313	10	30		ACEERN
COc1cccc(C[C@H](O)C=O)c1	84990800	572089615	/nfs/dbraw/zinc/08/96/15/572089615.db2.gz	KVRRDLWMQGACSS-VIFPVBQESA-N	0	0	180.203	0.798	10	30		ACEERN
C#CCC[C@@H](O)C(OC)OC	84990130	572089645	/nfs/dbraw/zinc/08/96/45/572089645.db2.gz	JHWKTIIWGXUGKY-SSDOTTSWSA-N	0	0	158.197	0.380	10	30		ACEERN
COc1ccccc1C[C@H](O)C=O	84991144	572089656	/nfs/dbraw/zinc/08/96/56/572089656.db2.gz	NLZNAEHMZXKMDG-VIFPVBQESA-N	0	0	180.203	0.798	10	30		ACEERN
CCc1cc(C[C@H](O)C=O)n(CC)n1	84990598	572089660	/nfs/dbraw/zinc/08/96/60/572089660.db2.gz	QNIUJDHYMJBAGL-JTQLQIEISA-N	0	0	196.250	0.568	10	30		ACEERN
N#C[C@]1(N)CCCOCC1	83426093	573493560	/nfs/dbraw/zinc/49/35/60/573493560.db2.gz	FKFKRVSZUUBNJS-ZETCQYMHSA-N	0	0	140.186	0.408	10	30		ACEERN
C[C@H](C=O)CC1OCCCO1	238408377	573493590	/nfs/dbraw/zinc/49/35/90/573493590.db2.gz	RARUNXQOLQQAGL-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@@H]1C[C@@H]1C	82649788	572071942	/nfs/dbraw/zinc/07/19/42/572071942.db2.gz	SHNGJOVGEJBMTC-LPEHRKFASA-N	0	0	181.283	0.686	10	30		ACEERN
C[C@@H](CC1OCCO1)[C@@H](N)C#N	238408490	573493665	/nfs/dbraw/zinc/49/36/65/573493665.db2.gz	LZLWPWKLYKLFSH-BQBZGAKWSA-N	0	0	170.212	0.236	10	30		ACEERN
C=CCN1C(=O)OCC[C@@H]1C#N	259473763	573493684	/nfs/dbraw/zinc/49/36/84/573493684.db2.gz	YFEMQIDWFLZPCQ-SSDOTTSWSA-N	0	0	166.180	0.907	10	30		ACEERN
CN(C(=O)C#N)c1cc[nH]c1	258694943	573493690	/nfs/dbraw/zinc/49/36/90/573493690.db2.gz	MTGHYRXLUOMBCX-UHFFFAOYSA-N	0	0	149.153	0.501	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@H]1CO	34408069	572078347	/nfs/dbraw/zinc/07/83/47/572078347.db2.gz	MIINWKKZEJVIBD-RITPCOANSA-N	0	0	142.154	0.096	10	30		ACEERN
CC[C@@H](C/C(N)=N/O)n1cccn1	36987072	572078355	/nfs/dbraw/zinc/07/83/55/572078355.db2.gz	FHENEJIAXANJIL-ZETCQYMHSA-N	0	0	182.227	0.971	10	30		ACEERN
OCC/N=C/c1ccc2c(c1)OCO2	16757472	572078370	/nfs/dbraw/zinc/07/83/70/572078370.db2.gz	CUQMTMVUKTWXNN-IZZDOVSWSA-N	0	0	193.202	0.827	10	30		ACEERN
N#Cc1cncc(OC2CC2)n1	713211490	572089458	/nfs/dbraw/zinc/08/94/58/572089458.db2.gz	QTZWGRBCKKYJCZ-UHFFFAOYSA-N	0	0	161.164	0.889	10	30		ACEERN
C#C[C@H](CC)NC(=O)CSC	234040400	572092327	/nfs/dbraw/zinc/09/23/27/572092327.db2.gz	XAGFBCWJVBQKDG-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
C#CCC(=O)N(C)C[C@H](C)C(=O)OC	234526777	572092336	/nfs/dbraw/zinc/09/23/36/572092336.db2.gz	KNPRMBIHPCLWIJ-QMMMGPOBSA-N	0	0	197.234	0.277	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CCS	235125937	572092339	/nfs/dbraw/zinc/09/23/39/572092339.db2.gz	GDNLCRKSGIWVIC-SSDOTTSWSA-N	0	0	186.280	0.924	10	30		ACEERN
CC[C@H](C=O)C(=O)N(C)C	34596275	572096982	/nfs/dbraw/zinc/09/69/82/572096982.db2.gz	STRGHBRAPQLPHC-ZCFIWIBFSA-N	0	0	143.186	0.300	10	30		ACEERN
CC1(C)OC(=O)[C@@H](CCC=O)O1	34589155	572097007	/nfs/dbraw/zinc/09/70/07/572097007.db2.gz	NPKLBDOZIMFOES-ZCFIWIBFSA-N	0	0	172.180	0.644	10	30		ACEERN
N#CCC[P@@](=O)([O-])[C@H]1CCC[NH2+]1	34589686	572097016	/nfs/dbraw/zinc/09/70/16/572097016.db2.gz	OYLBBROYBPJKKV-ZETCQYMHSA-N	0	0	188.167	0.880	10	30		ACEERN
CC1=CC(=O)C[C@@H](CO)C1	34892646	572111238	/nfs/dbraw/zinc/11/12/38/572111238.db2.gz	OFLKURBJBYLYKC-ZETCQYMHSA-N	0	0	140.182	0.904	10	30		ACEERN
COCC[S@@](=O)[C@@H](C)CC#N	82789093	572111584	/nfs/dbraw/zinc/11/15/84/572111584.db2.gz	BFCICELTHZFXLL-CPCISQLKSA-N	0	0	175.253	0.684	10	30		ACEERN
C=CCOC(C)(C)[C@@H]1O[C@@H]1C=O	213656810	572111594	/nfs/dbraw/zinc/11/15/94/572111594.db2.gz	QARXATLYNCCFJX-HTQZYQBOSA-N	0	0	170.208	0.934	10	30		ACEERN
COCC[S@@](=O)[C@H](C)CC#N	82789094	572111653	/nfs/dbraw/zinc/11/16/53/572111653.db2.gz	BFCICELTHZFXLL-HQJQHLMTSA-N	0	0	175.253	0.684	10	30		ACEERN
COCCS(=O)(=O)C[C@@H](C)C#N	82787503	572111696	/nfs/dbraw/zinc/11/16/96/572111696.db2.gz	RBNXBZJZHWUSCA-ZETCQYMHSA-N	0	0	191.252	0.207	10	30		ACEERN
COCC[S@](=O)C[C@H](C)C#N	82789084	572111719	/nfs/dbraw/zinc/11/17/19/572111719.db2.gz	BPILPWOONHACBV-RDDDGLTNSA-N	0	0	175.253	0.541	10	30		ACEERN
COCCC[S@](=O)[C@@H](C)C#N	82787977	572111762	/nfs/dbraw/zinc/11/17/62/572111762.db2.gz	UFPROXLTXWAJLV-WRWORJQWSA-N	0	0	175.253	0.684	10	30		ACEERN
C#C[C@H](NC=CC(=O)OC)C(C)C	300942049	572111771	/nfs/dbraw/zinc/11/17/71/572111771.db2.gz	OVHMFASCGNUVTB-UCUJLANTSA-N	0	0	181.235	0.921	10	30		ACEERN
COCCS(=O)(=O)[C@@H](C)CC#N	82787504	572111796	/nfs/dbraw/zinc/11/17/96/572111796.db2.gz	WJKDSSYBJGMYGN-ZETCQYMHSA-N	0	0	191.252	0.350	10	30		ACEERN
C=CC(=O)[C@H](C)OC	86574823	573495139	/nfs/dbraw/zinc/49/51/39/573495139.db2.gz	XMUCNSQNVDKUGR-YFKPBYRVSA-N	0	0	114.144	0.776	10	30		ACEERN
C=C(C)[C@H](O)C[C@H](C)CO	238431935	573495144	/nfs/dbraw/zinc/49/51/44/573495144.db2.gz	YUXIQODUFPLQNY-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
CNC(N)=NC(=O)OC(C)(C)C	35330897	572161142	/nfs/dbraw/zinc/16/11/42/572161142.db2.gz	ZRVRWZWKWRXWEG-UHFFFAOYSA-N	0	0	173.216	0.456	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCC/C1=N/O	114409503	572161208	/nfs/dbraw/zinc/16/12/08/572161208.db2.gz	WCUBXAOQQYEXKS-XOQWBGJWSA-N	0	0	177.225	0.414	10	30		ACEERN
C[C@H](C#N)N1CC[C@@H](F)C1	261331638	572187376	/nfs/dbraw/zinc/18/73/76/572187376.db2.gz	VJWUICSGSRUOLV-RNFRBKRXSA-N	0	0	142.177	0.942	10	30		ACEERN
COCCCOCC/C(N)=N/O	37747414	572187399	/nfs/dbraw/zinc/18/73/99/572187399.db2.gz	DTOYSDWDZYVAKY-UHFFFAOYSA-N	0	0	176.216	0.176	10	30		ACEERN
OCc1cccc(OC[C@@H]2CO2)c1	43475578	572187440	/nfs/dbraw/zinc/18/74/40/572187440.db2.gz	WOFJRZLKWHCFCL-SNVBAGLBSA-N	0	0	180.203	0.957	10	30		ACEERN
C=CC[C@@H](C)ON	35975545	572189932	/nfs/dbraw/zinc/18/99/32/572189932.db2.gz	UMZGOHNDJIQELP-RXMQYKEDSA-N	0	0	101.149	0.841	10	30		ACEERN
C=CCCNC(=O)[C@@H]1NCCO[C@@H]1C	393344083	572131688	/nfs/dbraw/zinc/13/16/88/572131688.db2.gz	CRLHHKLUKHCHLQ-RKDXNWHRSA-N	0	0	198.266	0.056	10	30		ACEERN
CCC(=O)N1CCC[C@H](C=O)C1	19678492	572189955	/nfs/dbraw/zinc/18/99/55/572189955.db2.gz	PTGBYKRYIRFAFU-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
CC(=NOC[C@H]1CO1)[C@@H](C)CO	307979973	572343436	/nfs/dbraw/zinc/34/34/36/572343436.db2.gz	MWOYKXQUENQEGL-POYBYMJQSA-N	0	0	173.212	0.406	10	30		ACEERN
C[C@H]1CCC[N@@H+]1CC#CC(=O)[O-]	717457486	573498249	/nfs/dbraw/zinc/49/82/49/573498249.db2.gz	VSDFBGHVIPSJSU-QMMMGPOBSA-N	0	0	167.208	0.559	10	30		ACEERN
CC[C@H](C#N)NCCCO	43539971	572196756	/nfs/dbraw/zinc/19/67/56/572196756.db2.gz	YJIYDMOJDSMXFM-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
C=CCNC(=O)C1(CO)CCC1	258697602	573499222	/nfs/dbraw/zinc/49/92/22/573499222.db2.gz	JTQHANKJFIOAQJ-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
N#CCOc1cccc(C=NN)c1	308398408	573499235	/nfs/dbraw/zinc/49/92/35/573499235.db2.gz	GQUVWRKMIUAQAC-UHFFFAOYSA-N	0	0	175.191	0.882	10	30		ACEERN
C[C@H]1CC[C@](O)(CCC=O)CO1	401923781	573499268	/nfs/dbraw/zinc/49/92/68/573499268.db2.gz	KLJFOZOXFGLQQX-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
C=CCNC(=O)[C@@H](CO)C(C)C	258704091	573499271	/nfs/dbraw/zinc/49/92/71/573499271.db2.gz	KIFAIMYSGIASLJ-QMMMGPOBSA-N	0	0	171.240	0.553	10	30		ACEERN
C=CCOC(=O)NCc1cc[nH]n1	70587707	572240044	/nfs/dbraw/zinc/24/00/44/572240044.db2.gz	DVXDLAUFGXWHAY-UHFFFAOYSA-N	0	0	181.195	0.822	10	30		ACEERN
N[NH+]=C(N)COc1cccc(Cl)c1	60290415	572343388	/nfs/dbraw/zinc/34/33/88/572343388.db2.gz	STGBYKQZNLCEFV-UHFFFAOYSA-N	0	0	199.641	0.950	10	30		ACEERN
CC(=NNC(N)=[NH2+])c1cncs1	388435154	572343403	/nfs/dbraw/zinc/34/34/03/572343403.db2.gz	PNOZRSWTZSQIIA-UHFFFAOYSA-N	0	0	183.240	0.350	10	30		ACEERN
N#CCC(=O)Nc1ccc[nH]1	258710492	573504827	/nfs/dbraw/zinc/50/48/27/573504827.db2.gz	OJPUOYCKLVCGBY-UHFFFAOYSA-N	0	0	149.153	0.867	10	30		ACEERN
CN(CCc1cc[nH]c1)C(=O)CS	258714988	573504835	/nfs/dbraw/zinc/50/48/35/573504835.db2.gz	OYQMCAXJGMAMDB-UHFFFAOYSA-N	0	0	198.291	0.945	10	30		ACEERN
CN(CC#N)[C@H]1Cc2cc[nH]c2C1	259479429	573504864	/nfs/dbraw/zinc/50/48/64/573504864.db2.gz	ADHSGTKKZMRQGX-VIFPVBQESA-N	0	0	175.235	0.937	10	30		ACEERN
Cc1c(C#N)cnn1-c1ccncn1	259480298	573506057	/nfs/dbraw/zinc/50/60/57/573506057.db2.gz	BVNJKYXFHUFNQG-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC1=CC(=O)[C@H](C)O[C@@]1(C)O	238419631	573506144	/nfs/dbraw/zinc/50/61/44/573506144.db2.gz	PBKYIKPSTAUGAC-POYBYMJQSA-N	0	0	156.181	0.629	10	30		ACEERN
C[C@@]1(CCO)OC[C@@H](CC#N)O1	258707954	573506156	/nfs/dbraw/zinc/50/61/56/573506156.db2.gz	NQBCPEXBJFKRKF-HTQZYQBOSA-N	0	0	171.196	0.414	10	30		ACEERN
CCCCN=C(C#N)NOC(=O)NC	238218099	572346815	/nfs/dbraw/zinc/34/68/15/572346815.db2.gz	OXFZJKSSICKVBK-UHFFFAOYSA-N	0	0	198.226	0.569	10	30		ACEERN
COC(=O)[C@@]1(F)C2C=CC(=O)[C@@H]21	196762970	572378498	/nfs/dbraw/zinc/37/84/98/572378498.db2.gz	YUVDXBOGUSXEOA-UEYSZJFGSA-N	0	0	170.139	0.253	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCCC(=O)C1	86600481	573506240	/nfs/dbraw/zinc/50/62/40/573506240.db2.gz	QWLXCNFNPOIGTD-VIFPVBQESA-N	0	0	191.234	0.847	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1ccncn1	307171226	572379672	/nfs/dbraw/zinc/37/96/72/572379672.db2.gz	GVBOSRITIXGILC-SSDOTTSWSA-N	0	0	176.175	0.655	10	30		ACEERN
Cc1cnc(CCN(C)CC#N)o1	259481487	573506280	/nfs/dbraw/zinc/50/62/80/573506280.db2.gz	BXVDZXCPPNSCQX-UHFFFAOYSA-N	0	0	179.223	0.981	10	30		ACEERN
CC#CC[C@H](NCC)c1nc[nH]n1	83746824	572387270	/nfs/dbraw/zinc/38/72/70/572387270.db2.gz	BURDWGYTBOCVNB-QMMMGPOBSA-N	0	0	178.239	0.869	10	30		ACEERN
C=CCC[C@@H](O)c1c[nH]nc1N	83747372	572387284	/nfs/dbraw/zinc/38/72/84/572387284.db2.gz	WFZWQQLYPPCZQT-SSDOTTSWSA-N	0	0	167.212	0.992	10	30		ACEERN
CCN(CC#N)CC#N	44296147	572387293	/nfs/dbraw/zinc/38/72/93/572387293.db2.gz	ANACGMSLZOYRSF-UHFFFAOYSA-N	0	0	123.159	0.355	10	30		ACEERN
CNC(=O)C1CCC(N)(C#N)CC1	258710235	573506429	/nfs/dbraw/zinc/50/64/29/573506429.db2.gz	KWZQVKPZAFPPTO-UHFFFAOYSA-N	0	0	181.239	0.144	10	30		ACEERN
O=C[C@@H]1CCCc2nncn21	107325175	573506551	/nfs/dbraw/zinc/50/65/51/573506551.db2.gz	SMSPCQZZGQLTHC-LURJTMIESA-N	0	0	151.169	0.354	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](O)[C@H]1C	307132946	572395297	/nfs/dbraw/zinc/39/52/97/572395297.db2.gz	MCULYUGQIVLKJJ-BDAKNGLRSA-N	0	0	181.235	0.382	10	30		ACEERN
Cc1nn(CC=O)c2c1ccn2C	76602057	572396121	/nfs/dbraw/zinc/39/61/21/572396121.db2.gz	AYHCGHRRGUPNQT-UHFFFAOYSA-N	0	0	177.207	0.882	10	30		ACEERN
C#CCOC(=O)N1CCC[C@H](O)CC1	307156854	572396249	/nfs/dbraw/zinc/39/62/49/572396249.db2.gz	GKJMQLRAFDEUDU-VIFPVBQESA-N	0	0	197.234	0.603	10	30		ACEERN
CCCCCC=NNCC(N)=O	308008353	572396264	/nfs/dbraw/zinc/39/62/64/572396264.db2.gz	FAIFGKKNQBQEPE-UHFFFAOYSA-N	0	0	171.244	0.627	10	30		ACEERN
C#C[C@H](O)[C@@H]1OC(C)(C)OC[C@@H]1C	307222377	572401617	/nfs/dbraw/zinc/40/16/17/572401617.db2.gz	QSJBRXGSDZAJNF-XHNCKOQMSA-N	0	0	184.235	0.768	10	30		ACEERN
Cn1cc(COC(=O)CC#N)cn1	308396274	573507245	/nfs/dbraw/zinc/50/72/45/573507245.db2.gz	DRFHIMDZSXRYGP-UHFFFAOYSA-N	0	0	179.179	0.377	10	30		ACEERN
N#Cc1ccnnc1N1CCC1	260332446	573512069	/nfs/dbraw/zinc/51/20/69/573512069.db2.gz	CBZKSAUWCQRWBZ-UHFFFAOYSA-N	0	0	160.180	0.558	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)OCO1	238422978	573512102	/nfs/dbraw/zinc/51/21/02/573512102.db2.gz	FSXDYTPXMWHAMJ-RITPCOANSA-N	0	0	130.143	0.337	10	30		ACEERN
CC1([C@@](C)(C#N)NCCO)CC1	87364400	572431618	/nfs/dbraw/zinc/43/16/18/572431618.db2.gz	OXFHXMFCGBYKKA-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
C=C1C[C@@](C)(CO)[C@H](CO)C[C@H]1O	307320493	572435642	/nfs/dbraw/zinc/43/56/42/572435642.db2.gz	VDIRHHSMAVQMKM-AEJSXWLSSA-N	0	0	186.251	0.304	10	30		ACEERN
C=C[C@H](O)C1(O)CCCC1	307311299	572438084	/nfs/dbraw/zinc/43/80/84/572438084.db2.gz	FUWXYUSKNDRBHU-ZETCQYMHSA-N	0	0	142.198	0.838	10	30		ACEERN
C=CCC(=O)[C@H]1C[N@H+]2CCCN1CC2	307335076	572438098	/nfs/dbraw/zinc/43/80/98/572438098.db2.gz	GFKJEZNQWVZVBZ-SNVBAGLBSA-N	0	0	194.278	0.522	10	30		ACEERN
Cc1cncn1C(=O)C[C@H](N)C#N	259482871	573512202	/nfs/dbraw/zinc/51/22/02/573512202.db2.gz	CBCDDMPUPBZQGY-ZETCQYMHSA-N	0	0	178.195	0.073	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)C(=O)O1	238422720	573512219	/nfs/dbraw/zinc/51/22/19/573512219.db2.gz	VNMGVXXTCDRYHZ-UHNVWZDZSA-N	0	0	128.127	0.137	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N(C)C	44812242	572483407	/nfs/dbraw/zinc/48/34/07/572483407.db2.gz	NUZHJGSILDAPMX-SSDOTTSWSA-N	0	0	154.213	0.870	10	30		ACEERN
C/C(=C\C=N\N(C)C)[C@@H](C)O	238421976	573512427	/nfs/dbraw/zinc/51/24/27/573512427.db2.gz	FNYHYUWJNKKSMS-JPVGPOHBSA-N	0	0	156.229	0.861	10	30		ACEERN
N#CCCCOC(=O)c1cn[nH]c1	308396338	573512463	/nfs/dbraw/zinc/51/24/63/573512463.db2.gz	DSXSZIRZUZPKHC-UHFFFAOYSA-N	0	0	179.179	0.870	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]1[NH2+]CCC[C@@H]1C	307492227	572486736	/nfs/dbraw/zinc/48/67/36/572486736.db2.gz	ZDJXXJJVALDZBN-DTWKUNHWSA-N	0	0	196.250	0.056	10	30		ACEERN
C=C[C@]1(C=O)CCC(=O)N1	224216581	573512510	/nfs/dbraw/zinc/51/25/10/573512510.db2.gz	SXRZNXUNGTUSRG-SSDOTTSWSA-N	0	0	139.154	0.020	10	30		ACEERN
C#CCCCN1CCCN1	307420569	572493811	/nfs/dbraw/zinc/49/38/11/572493811.db2.gz	MDNZLXNCAHSPPM-UHFFFAOYSA-N	0	0	138.214	0.610	10	30		ACEERN
CCc1nc(CC)n(C[C@H](N)C#N)n1	84065963	572494079	/nfs/dbraw/zinc/49/40/79/572494079.db2.gz	GBATUUDWDGWBJL-SSDOTTSWSA-N	0	0	193.254	0.254	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@@H]1OCC	308396834	573512550	/nfs/dbraw/zinc/51/25/50/573512550.db2.gz	DRMJFOZVPZFBCV-SFYZADRCSA-N	0	0	198.291	0.261	10	30		ACEERN
CO[C@@H](C)CNc1nnccc1C#N	224218190	573512560	/nfs/dbraw/zinc/51/25/60/573512560.db2.gz	UMUMOMPJJIEZIW-ZETCQYMHSA-N	0	0	192.222	0.795	10	30		ACEERN
CCCNC(=O)N(C)CC#N	45049522	572504211	/nfs/dbraw/zinc/50/42/11/572504211.db2.gz	JGTMYDGOPXDSRV-UHFFFAOYSA-N	0	0	155.201	0.561	10	30		ACEERN
CN(CC#N)[C@@H]1CCC[C@@H]1O	45059952	572504663	/nfs/dbraw/zinc/50/46/63/572504663.db2.gz	SBZPUPRPOJKTMR-SFYZADRCSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CCN1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	307401498	572505408	/nfs/dbraw/zinc/50/54/08/572505408.db2.gz	AVHRTWVGIOJGLM-KNVOCYPGSA-N	0	0	179.219	0.813	10	30		ACEERN
CC[C@H](CC[NH3+])CCC(=O)NO	70611405	572532725	/nfs/dbraw/zinc/53/27/25/572532725.db2.gz	GUCLDCIMVYTZNL-ZETCQYMHSA-N	0	0	174.244	0.647	10	30		ACEERN
C#CC(=O)NCC(=O)c1ccco1	307414355	572532763	/nfs/dbraw/zinc/53/27/63/572532763.db2.gz	TVXIUBUISPJHCY-UHFFFAOYSA-N	0	0	177.159	0.212	10	30		ACEERN
C=C(C)C(=O)N/C=C\C(=O)N(C)C	307442821	572532768	/nfs/dbraw/zinc/53/27/68/572532768.db2.gz	AUTBVKFJBTZMLS-WAYWQWQTSA-N	0	0	182.223	0.281	10	30		ACEERN
C[C@H](C=NO)N(C)Cc1cnn(C)c1	714478562	572532792	/nfs/dbraw/zinc/53/27/92/572532792.db2.gz	DZMPIMYFZKSAMC-MRVPVSSYSA-N	0	0	196.254	0.700	10	30		ACEERN
CC(=O)OC[C@@H]1CN(C)C[C@H]1C#N	250759922	572532825	/nfs/dbraw/zinc/53/28/25/572532825.db2.gz	QMBSGDQVUCYSRD-BDAKNGLRSA-N	0	0	182.223	0.251	10	30		ACEERN
C[C@H](C=NO)N(C)Cc1cnccn1	714466017	572507275	/nfs/dbraw/zinc/50/72/75/572507275.db2.gz	HXZOOBZMQYDPLU-MRVPVSSYSA-N	0	0	194.238	0.757	10	30		ACEERN
C#CC[NH2+]C/C=C(/CC)C(=O)[O-]	232423679	572532853	/nfs/dbraw/zinc/53/28/53/572532853.db2.gz	HTZAQFPCPPPRCP-YVMONPNESA-N	0	0	167.208	0.630	10	30		ACEERN
O=C[C@@H](F)C1CCS(=O)(=O)CC1	257821974	573513235	/nfs/dbraw/zinc/51/32/35/573513235.db2.gz	GFQBZDLDJKNYJT-SSDOTTSWSA-N	0	0	194.227	0.348	10	30		ACEERN
C=C1[C@@H](CO)CC(C)(C)[C@@H]1O	307463377	572521738	/nfs/dbraw/zinc/52/17/38/572521738.db2.gz	HFKCESKCMFSRMZ-HTQZYQBOSA-N	0	0	156.225	0.942	10	30		ACEERN
CC(C)(CC=NO)[N+](=O)[O-]	307787393	572524285	/nfs/dbraw/zinc/52/42/85/572524285.db2.gz	GSKWRHALBQVHJE-UHFFFAOYSA-N	0	0	146.146	0.892	10	30		ACEERN
CC#CC(=O)N1CCCSCC1	307409230	572524369	/nfs/dbraw/zinc/52/43/69/572524369.db2.gz	FNDVSQYZPIJEOQ-UHFFFAOYSA-N	0	0	183.276	0.975	10	30		ACEERN
N#CCC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-]	84307451	572524383	/nfs/dbraw/zinc/52/43/83/572524383.db2.gz	NILSRMCYORZASN-RKDXNWHRSA-N	0	0	196.250	0.991	10	30		ACEERN
Cc1cnn(C[C@@H](N)C#N)c1	45322151	572524406	/nfs/dbraw/zinc/52/44/06/572524406.db2.gz	XIDJRXNXUJDETR-ZETCQYMHSA-N	0	0	150.185	0.042	10	30		ACEERN
COc1cncnc1CC=O	107325416	573513768	/nfs/dbraw/zinc/51/37/68/573513768.db2.gz	SZNSLDSKMQGQBW-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
CCn1cc(CC=O)c(C)n1	107325465	573513812	/nfs/dbraw/zinc/51/38/12/573513812.db2.gz	GXDCUIMRGJCIHO-UHFFFAOYSA-N	0	0	152.197	0.953	10	30		ACEERN
C[C@@H]1C(=O)O[C@]2(C#CC=O)CCC[C@H]12	307449279	572535310	/nfs/dbraw/zinc/53/53/10/572535310.db2.gz	MNMCXQCHHYKUPX-NGZCFLSTSA-N	0	0	192.214	0.921	10	30		ACEERN
C=CCNC(=O)Nc1n[nH]cc1C#N	307489500	572535672	/nfs/dbraw/zinc/53/56/72/572535672.db2.gz	FCARMKWSBHDARL-UHFFFAOYSA-N	0	0	191.194	0.589	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@@H]1[C@H](C)O	307429883	572535677	/nfs/dbraw/zinc/53/56/77/572535677.db2.gz	VWRIIPBNDAYCLD-RRKCRQDMSA-N	0	0	155.197	0.058	10	30		ACEERN
CC1(C)CO[C@@]2(C)[C@H](C#N)CON12	250808365	572535743	/nfs/dbraw/zinc/53/57/43/572535743.db2.gz	SIWWTMHIBVSOAQ-APPZFPTMSA-N	0	0	182.223	0.898	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@@H]1CC	307458027	572535760	/nfs/dbraw/zinc/53/57/60/572535760.db2.gz	AAMYDCBOLQPISY-JGVFFNPUSA-N	0	0	182.292	0.882	10	30		ACEERN
CC(=O)N(C)OC(=O)NC(C)(C)C	238296450	572535786	/nfs/dbraw/zinc/53/57/86/572535786.db2.gz	DRCYWFXWXNHIIP-UHFFFAOYSA-N	0	0	188.227	0.904	10	30		ACEERN
C#CC[N@@H+](C)[C@H]1CC[C@H]1C(=O)[O-]	307432899	572535787	/nfs/dbraw/zinc/53/57/87/572535787.db2.gz	IZVOHGJVDFMIKR-SFYZADRCSA-N	0	0	167.208	0.415	10	30		ACEERN
C[C@H]1[NH2+]CCCN(CCCC#N)C1=O	63215115	572535796	/nfs/dbraw/zinc/53/57/96/572535796.db2.gz	BVKMDFZQOWDIEG-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
COC[C@@](O)(C1CC1)[C@H](C)C#N	87501975	572535807	/nfs/dbraw/zinc/53/58/07/572535807.db2.gz	YCRDRYCFFGQJDE-APPZFPTMSA-N	0	0	169.224	0.934	10	30		ACEERN
C#Cc1snnc1C	307423928	572535829	/nfs/dbraw/zinc/53/58/29/572535829.db2.gz	CWNKBVZBJTUGDF-UHFFFAOYSA-N	0	0	124.168	0.828	10	30		ACEERN
C#C[C@H](C)N(C)Cc1nc(C)no1	307401004	572537144	/nfs/dbraw/zinc/53/71/44/572537144.db2.gz	APKXVOUFKHLALP-ZETCQYMHSA-N	0	0	179.223	0.832	10	30		ACEERN
CC#CC[C@@H](O)Cn1ccnc1C	307482878	572537202	/nfs/dbraw/zinc/53/72/02/572537202.db2.gz	RVWUKIBGQBMTPR-SNVBAGLBSA-N	0	0	178.235	0.966	10	30		ACEERN
CCOC(=O)/C=C/[C@@]1([C@@H](C)O)CO1	238294386	572537207	/nfs/dbraw/zinc/53/72/07/572537207.db2.gz	MQESGGMVGMZCKX-HZMPTLLJSA-N	0	0	186.207	0.256	10	30		ACEERN
C#CCn1cnc(C(F)F)cc1=O	307413098	572537255	/nfs/dbraw/zinc/53/72/55/572537255.db2.gz	RLHXPFSPCPUEFG-UHFFFAOYSA-N	0	0	184.145	0.814	10	30		ACEERN
COC[C@@](O)(C1CC1)[C@@H](C)C#N	87501971	572537540	/nfs/dbraw/zinc/53/75/40/572537540.db2.gz	YCRDRYCFFGQJDE-CBAPKCEASA-N	0	0	169.224	0.934	10	30		ACEERN
CSC(=N)NN=C(C)C(C)=O	307797159	572544633	/nfs/dbraw/zinc/54/46/33/572544633.db2.gz	LVNMPCRZTMHZSZ-UHFFFAOYSA-N	0	0	173.241	0.629	10	30		ACEERN
C[C@@H](O)C/N=C/c1cccnc1	238422883	573513995	/nfs/dbraw/zinc/51/39/95/573513995.db2.gz	LVEPJCIPVPWIFL-XAPLUZPNSA-N	0	0	164.208	0.881	10	30		ACEERN
CCNC(=O)C1CCC(N)(C#N)CC1	258725454	573514008	/nfs/dbraw/zinc/51/40/08/573514008.db2.gz	MAYCPPIMKMHNGR-UHFFFAOYSA-N	0	0	195.266	0.534	10	30		ACEERN
Cc1cc2n(n1)CC[C@@H](C=O)C2	107328322	573519074	/nfs/dbraw/zinc/51/90/74/573519074.db2.gz	KLQGTOAKJGCKDH-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
Cc1[nH]c(=S)n(C)c1C#N	259613966	573519083	/nfs/dbraw/zinc/51/90/83/573519083.db2.gz	FCMDJAHIHJSWOJ-UHFFFAOYSA-N	0	0	153.210	0.889	10	30		ACEERN
N#CC1(CNCc2ccco2)COC1	258740557	573518681	/nfs/dbraw/zinc/51/86/81/573518681.db2.gz	WEOUDTTZBUHWTG-UHFFFAOYSA-N	0	0	192.218	0.909	10	30		ACEERN
COc1cc([C@H](N)CC#N)c[nH]1	238423919	573518789	/nfs/dbraw/zinc/51/87/89/573518789.db2.gz	XRVHSAVADMBSMX-SSDOTTSWSA-N	0	0	165.196	0.937	10	30		ACEERN
CC(=O)C1=C(N)C[C@@H](C)O[C@H]1C	238424223	573518799	/nfs/dbraw/zinc/51/87/99/573518799.db2.gz	ZSLDXDVUEPQWKO-VDTYLAMSSA-N	0	0	169.224	0.986	10	30		ACEERN
Cc1ccncc1C/C(N)=N/O	107328760	573518853	/nfs/dbraw/zinc/51/88/53/573518853.db2.gz	KFHIBDZLRGLFKH-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
O=CCc1cnn2c1CCCC2	107328177	573518873	/nfs/dbraw/zinc/51/88/73/573518873.db2.gz	PCQUVLWHRSUKDP-UHFFFAOYSA-N	0	0	164.208	0.961	10	30		ACEERN
CN(Cc1cccnc1)C(=O)C#N	258734383	573518919	/nfs/dbraw/zinc/51/89/19/573518919.db2.gz	RJFKARGHLOHWHR-UHFFFAOYSA-N	0	0	175.191	0.564	10	30		ACEERN
Cc1nc2n(n1)CC[C@H](C=O)C2	107328833	573518942	/nfs/dbraw/zinc/51/89/42/573518942.db2.gz	IPLZFEXFIWFXMM-ZETCQYMHSA-N	0	0	165.196	0.348	10	30		ACEERN
O=C1Cc2cc(C(=O)NO)ccc2N1	606264526	572615628	/nfs/dbraw/zinc/61/56/28/572615628.db2.gz	BQPIIHHYQYOMBX-UHFFFAOYSA-N	0	0	192.174	0.300	10	30		ACEERN
CCn1cccc1C(=O)NO	606245283	572615662	/nfs/dbraw/zinc/61/56/62/572615662.db2.gz	YXZGAXLTWYNNOK-UHFFFAOYSA-N	0	0	154.169	0.627	10	30		ACEERN
C#CC(=O)Nc1ccnn1CC	306316063	572619079	/nfs/dbraw/zinc/61/90/79/572619079.db2.gz	GYUPFHABUOSTBF-UHFFFAOYSA-N	0	0	163.180	0.475	10	30		ACEERN
OCC#CC[C@@H]1CCCC[C@@H]1O	306354226	572619083	/nfs/dbraw/zinc/61/90/83/572619083.db2.gz	ITUBXNBUZRPPJG-UWVGGRQHSA-N	0	0	168.236	0.923	10	30		ACEERN
C#CCONCCOCC	306314809	572619101	/nfs/dbraw/zinc/61/91/01/572619101.db2.gz	WQUNBTVOKFHMFG-UHFFFAOYSA-N	0	0	143.186	0.177	10	30		ACEERN
C=CCC(=O)N1CC[C@H](O)C1(C)C	307620775	572633133	/nfs/dbraw/zinc/63/31/33/572633133.db2.gz	FSBZQSHCBPLRGR-QMMMGPOBSA-N	0	0	183.251	0.934	10	30		ACEERN
C[C@@H](C#N)NC/C=C/CO	717462716	573518964	/nfs/dbraw/zinc/51/89/64/573518964.db2.gz	FXBMYVOFLPRDMD-AIYRYJHASA-N	0	0	140.186	0.037	10	30		ACEERN
CCCC[C@@H](O)CC#CCO	307655004	572635466	/nfs/dbraw/zinc/63/54/66/572635466.db2.gz	NPBRMPBKYOVHIP-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CN(C)C1=O	306451512	572637131	/nfs/dbraw/zinc/63/71/31/572637131.db2.gz	SJOGXSBHRJDGCB-ZCFIWIBFSA-N	0	0	168.196	0.455	10	30		ACEERN
C[C@H](O)CCNC(=O)C1(C#N)CC1	87671802	572650486	/nfs/dbraw/zinc/65/04/86/572650486.db2.gz	YLPBQIRAOYXMOT-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
CCCn1ccnc1[C@@](C)(O)C=O	85074093	572654331	/nfs/dbraw/zinc/65/43/31/572654331.db2.gz	LHOLHHLDIGUULX-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
NN=Cc1ccc([N+](=O)[O-])cn1	308084525	572662599	/nfs/dbraw/zinc/66/25/99/572662599.db2.gz	MLLUANXXBWADLQ-UHFFFAOYSA-N	0	0	166.140	0.282	10	30		ACEERN
C=CCCC(=O)N[C@H]1C[C@@H]1CO	308087217	572662640	/nfs/dbraw/zinc/66/26/40/572662640.db2.gz	PHXGNZBYNVZDNV-SFYZADRCSA-N	0	0	169.224	0.450	10	30		ACEERN
CO[C@H](C)CCNC(=O)[C@@H](C)S	308093499	572678181	/nfs/dbraw/zinc/67/81/81/572678181.db2.gz	WCRNMNKTIGBEFG-RNFRBKRXSA-N	0	0	191.296	0.846	10	30		ACEERN
COc1nc(C)ncc1CC=O	107329406	573523461	/nfs/dbraw/zinc/52/34/61/573523461.db2.gz	ONWRYSCQOXVBFE-UHFFFAOYSA-N	0	0	166.180	0.535	10	30		ACEERN
C[C@@H]1SCC(=O)[C@H]1C#N	238426021	573523548	/nfs/dbraw/zinc/52/35/48/573523548.db2.gz	VVNZQYJMBYJPFJ-WHFBIAKZSA-N	0	0	141.195	0.831	10	30		ACEERN
N#CCc1ccccc1[C@H](O)CO	258058177	573530513	/nfs/dbraw/zinc/53/05/13/573530513.db2.gz	SGCHNXYDDVMVBQ-SNVBAGLBSA-N	0	0	177.203	0.778	10	30		ACEERN
CN(Cc1ccncc1)C(=O)C#N	258760463	573530583	/nfs/dbraw/zinc/53/05/83/573530583.db2.gz	VSLWDQKFZWMTGI-UHFFFAOYSA-N	0	0	175.191	0.564	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@H](C)C[NH+](C)C	130409260	573530596	/nfs/dbraw/zinc/53/05/96/573530596.db2.gz	YFKGVXVBOCLRMA-BDAKNGLRSA-N	0	0	197.282	0.602	10	30		ACEERN
CN1OC(=O)C[C@@H]1c1ccncc1	206012096	573530618	/nfs/dbraw/zinc/53/06/18/573530618.db2.gz	DKFYMXLDNFPQTM-MRVPVSSYSA-N	0	0	178.191	0.916	10	30		ACEERN
C[C@@H]1CC(=O)ON1C	206012123	573530632	/nfs/dbraw/zinc/53/06/32/573530632.db2.gz	AWISMWJBPZUFSJ-SCSAIBSYSA-N	0	0	115.132	0.169	10	30		ACEERN
CC[C@](C)(O)C#Cc1ccn(C)n1	306496198	572663211	/nfs/dbraw/zinc/66/32/11/572663211.db2.gz	DABRXJMOHHHDKX-JTQLQIEISA-N	0	0	178.235	0.933	10	30		ACEERN
C=CCOC(=O)/C=C/C(C)=O	116115561	572663316	/nfs/dbraw/zinc/66/33/16/572663316.db2.gz	UUTOSUITTBTJTJ-SNAWJCMRSA-N	0	0	154.165	0.861	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@H]2O	306474866	572663323	/nfs/dbraw/zinc/66/33/23/572663323.db2.gz	WWXYDTAYYNCTFG-HXFLIBJXSA-N	0	0	182.219	0.875	10	30		ACEERN
CC#C[C@H](O)CC1(C)OCCO1	306444388	572663331	/nfs/dbraw/zinc/66/33/31/572663331.db2.gz	OTIKERWGCMVCPN-QMMMGPOBSA-N	0	0	170.208	0.524	10	30		ACEERN
CC#CCCNC(=O)[C@H]1CCO1	306470735	572663340	/nfs/dbraw/zinc/66/33/40/572663340.db2.gz	RDZLBHKWTMELIA-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
CC[C@@H]1CSC(=NC(N)=O)O1	307863482	572663371	/nfs/dbraw/zinc/66/33/71/572663371.db2.gz	OEKAQZJCUMRWCL-SCSAIBSYSA-N	0	0	174.225	0.963	10	30		ACEERN
C=C1[C@H](C)[C@H]1CO	306448876	572663377	/nfs/dbraw/zinc/66/33/77/572663377.db2.gz	XNDOBTCLHXRWBF-WDSKDSINSA-N	0	0	98.145	0.801	10	30		ACEERN
C#CCOCn1ccnc1C#N	306425585	572663383	/nfs/dbraw/zinc/66/33/83/572663383.db2.gz	HEHQFROTJUXMGA-UHFFFAOYSA-N	0	0	161.164	0.362	10	30		ACEERN
CC#C[C@]1(O)C=CCC[C@@H]1O	306575306	572673959	/nfs/dbraw/zinc/67/39/59/572673959.db2.gz	SHMLZTCPLKLILS-IUCAKERBSA-N	0	0	152.193	0.452	10	30		ACEERN
C=C(COC(C)C)S(N)(=O)=O	307658127	572676769	/nfs/dbraw/zinc/67/67/69/572676769.db2.gz	SGYYDQSRDRIEPU-UHFFFAOYSA-N	0	0	179.241	0.214	10	30		ACEERN
N#Cc1ccc(-n2ccnn2)nc1	116237980	572678106	/nfs/dbraw/zinc/67/81/06/572678106.db2.gz	CUOFVBKAFKFQHS-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C[C@H](SC[C@H](C)CO)/C(N)=N/O	85139171	572678133	/nfs/dbraw/zinc/67/81/33/572678133.db2.gz	UGULHVBJVMSBQG-RITPCOANSA-N	0	0	192.284	0.483	10	30		ACEERN
CC(C)(O)Cn1cc(C#N)cn1	306641356	573531354	/nfs/dbraw/zinc/53/13/54/573531354.db2.gz	QNTNYQCPSKSORI-UHFFFAOYSA-N	0	0	165.196	0.526	10	30		ACEERN
N#CCc1ccccc1[C@@H](O)CO	258058175	573531406	/nfs/dbraw/zinc/53/14/06/573531406.db2.gz	SGCHNXYDDVMVBQ-JTQLQIEISA-N	0	0	177.203	0.778	10	30		ACEERN
C[C@@H](O)CCC1(C=O)OCCO1	238429693	573531476	/nfs/dbraw/zinc/53/14/76/573531476.db2.gz	QDNSGHISGGEVAD-SSDOTTSWSA-N	0	0	174.196	0.089	10	30		ACEERN
OC[C@H](CS)C1CC1	258058604	573531497	/nfs/dbraw/zinc/53/14/97/573531497.db2.gz	BXBCUNXSIUKKCP-ZCFIWIBFSA-N	0	0	132.228	0.935	10	30		ACEERN
CCn1cnc(C/C(N)=N/O)c1	107331187	573531510	/nfs/dbraw/zinc/53/15/10/573531510.db2.gz	ROHSSAJWQORTPT-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
N#CC[C@@H]1CO[C@H]([C@H]2CCOC2)O1	258759260	573531532	/nfs/dbraw/zinc/53/15/32/573531532.db2.gz	PIYCAFVFPAPECH-YIZRAAEISA-N	0	0	183.207	0.678	10	30		ACEERN
C[C@@H](O)[C@@H](O)CCCC=O	238430216	573531540	/nfs/dbraw/zinc/53/15/40/573531540.db2.gz	FQFGVHQAQPGPFV-RQJHMYQMSA-N	0	0	146.186	0.097	10	30		ACEERN
N[C@H](S)c1ccc[nH]1	259491725	573531551	/nfs/dbraw/zinc/53/15/51/573531551.db2.gz	QIBQDISWWZDORI-RXMQYKEDSA-N	0	0	128.200	0.902	10	30		ACEERN
C=CCc1ncnn1C	306501082	572680584	/nfs/dbraw/zinc/68/05/84/572680584.db2.gz	ZSGRORKPJNOMFG-UHFFFAOYSA-N	0	0	123.159	0.544	10	30		ACEERN
C=C(CO)[C@H](O)[C@@H]1COC(C)(C)O1	306535124	572680662	/nfs/dbraw/zinc/68/06/62/572680662.db2.gz	PAFLHEUYHFILCE-YUMQZZPRSA-N	0	0	188.223	0.047	10	30		ACEERN
C=C[C@H]1[C@@H](O)CCCN1C(C)=O	306538559	572680666	/nfs/dbraw/zinc/68/06/66/572680666.db2.gz	SZGQKXQFRZMUIM-IUCAKERBSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CCON[C@@H]1CCC[C@H]1O	307646281	572680675	/nfs/dbraw/zinc/68/06/75/572680675.db2.gz	BFIFVIOCLHPPAJ-HTQZYQBOSA-N	0	0	157.213	0.607	10	30		ACEERN
CN[C@H](C#N)CSC[C@@H](C)CO	85139931	572680691	/nfs/dbraw/zinc/68/06/91/572680691.db2.gz	BTMHIDWYOFLMHP-JGVFFNPUSA-N	0	0	188.296	0.460	10	30		ACEERN
C[C@H](CO)CSCC/C(N)=N/O	85139161	572680719	/nfs/dbraw/zinc/68/07/19/572680719.db2.gz	UKFKKHBJQJMELQ-ZCFIWIBFSA-N	0	0	192.284	0.485	10	30		ACEERN
C#CCCn1ncsc1=O	306533816	572680733	/nfs/dbraw/zinc/68/07/33/572680733.db2.gz	ICGOZMNHZSXGIN-UHFFFAOYSA-N	0	0	154.194	0.328	10	30		ACEERN
C=C[C@@](C)(O)[C@@H](O)C(C)C	222350749	572680768	/nfs/dbraw/zinc/68/07/68/572680768.db2.gz	GCEHBPLWRSJHOU-JGVFFNPUSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CCONC(=O)[C@H]1CCOC[C@@H]1C	306588374	572680808	/nfs/dbraw/zinc/68/08/08/572680808.db2.gz	NFIZMHNVNPEYAQ-IUCAKERBSA-N	0	0	197.234	0.340	10	30		ACEERN
Cc1cnc([NH+]=CN(C)C)[n-]c1=O	308093970	572680851	/nfs/dbraw/zinc/68/08/51/572680851.db2.gz	VQFPWFLMEYFBIK-UHFFFAOYSA-N	0	0	180.211	0.712	10	30		ACEERN
C[C@@H](CO)CSC/C(N)=N/O	85139152	572680865	/nfs/dbraw/zinc/68/08/65/572680865.db2.gz	TWCXJXAEOVBZOK-YFKPBYRVSA-N	0	0	178.257	0.094	10	30		ACEERN
C[C@H](CO)CSC/C(N)=N/O	85139153	572680868	/nfs/dbraw/zinc/68/08/68/572680868.db2.gz	TWCXJXAEOVBZOK-RXMQYKEDSA-N	0	0	178.257	0.094	10	30		ACEERN
CC(=O)C#Cc1cc[nH]n1	306526268	572680871	/nfs/dbraw/zinc/68/08/71/572680871.db2.gz	UDLNWPODDQYMTR-UHFFFAOYSA-N	0	0	134.138	0.350	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CCC[C@H]21	306529344	572680875	/nfs/dbraw/zinc/68/08/75/572680875.db2.gz	FVHNNWGEXSJIGF-JGVFFNPUSA-N	0	0	149.193	0.631	10	30		ACEERN
N#Cc1cncc(-c2ncc[nH]c2=O)c1	236417207	572684347	/nfs/dbraw/zinc/68/43/47/572684347.db2.gz	LCHBDCPGVTUCGF-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
CC(C)N1CC[C@@](N)(C#N)C1	45659067	573531949	/nfs/dbraw/zinc/53/19/49/573531949.db2.gz	ASFXZEFZEPEFQW-MRVPVSSYSA-N	0	0	153.229	0.322	10	30		ACEERN
N#Cc1nc(NN)n2ccccc12	259493955	573535390	/nfs/dbraw/zinc/53/53/90/573535390.db2.gz	POHUCDWNAFUDHZ-UHFFFAOYSA-N	0	0	173.179	0.492	10	30		ACEERN
N[C@@H](C=O)c1ccc[nH]1	259494616	573535512	/nfs/dbraw/zinc/53/55/12/573535512.db2.gz	UASOJNYGTQGOST-YFKPBYRVSA-N	0	0	124.143	0.213	10	30		ACEERN
C#CC[NH2+][C@@H]1CC(=O)N2CCCC[C@H]12	301014621	572701459	/nfs/dbraw/zinc/70/14/59/572701459.db2.gz	YHQPKDHZWPJWQA-NXEZZACHSA-N	0	0	192.262	0.363	10	30		ACEERN
COC([O-])=C1C=CC(=O)C=N1	307880951	572721699	/nfs/dbraw/zinc/72/16/99/572721699.db2.gz	RVZXHHCPOSZUSO-VOTSOKGWSA-N	0	0	153.137	0.570	10	30		ACEERN
C[C@@H]1CCO[C@]2(C1)O[C@@H](O)C=CC2=O	238433988	573535712	/nfs/dbraw/zinc/53/57/12/573535712.db2.gz	CSOVHBMVXGGLFD-SZEHBUNVSA-N	0	0	198.218	0.603	10	30		ACEERN
Cc1cc(N)nn1CCOCCC#N	385407243	573535715	/nfs/dbraw/zinc/53/57/15/573535715.db2.gz	YAPKHQLIMBMEIY-UHFFFAOYSA-N	0	0	194.238	0.534	10	30		ACEERN
C#CC[C@@]1(O)CC[C@H](C)OC1	401961560	573535748	/nfs/dbraw/zinc/53/57/48/573535748.db2.gz	XCEYENCNOGSGOW-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CC[N@@H+](C)C1	258054031	573536238	/nfs/dbraw/zinc/53/62/38/573536238.db2.gz	DHQFPLSKFFYBKK-ZETCQYMHSA-N	0	0	155.197	0.579	10	30		ACEERN
CCOc1ccncc1/C(N)=N\O	107341774	573536269	/nfs/dbraw/zinc/53/62/69/573536269.db2.gz	RIVHUQHUHKTXEW-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
Cc1cc(F)c(O)c(/C(N)=N\O)c1	107346317	573536275	/nfs/dbraw/zinc/53/62/75/573536275.db2.gz	YLJLBXHPFFYXLW-UHFFFAOYSA-N	0	0	184.170	0.934	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CC[N@@H+](C)C1	258054029	573536307	/nfs/dbraw/zinc/53/63/07/573536307.db2.gz	DHQFPLSKFFYBKK-SSDOTTSWSA-N	0	0	155.197	0.579	10	30		ACEERN
C[C@H](CO)NC1=CC(=O)CCC1	238434048	573536309	/nfs/dbraw/zinc/53/63/09/573536309.db2.gz	RMDJTJSBBDHJFJ-SSDOTTSWSA-N	0	0	169.224	0.594	10	30		ACEERN
N[C@H](C=O)c1ccc[nH]1	259494615	573536318	/nfs/dbraw/zinc/53/63/18/573536318.db2.gz	UASOJNYGTQGOST-RXMQYKEDSA-N	0	0	124.143	0.213	10	30		ACEERN
N#CC12CC(CN1)C2	259495276	573536464	/nfs/dbraw/zinc/53/64/64/573536464.db2.gz	TXYQOVFWQFXQQU-UHFFFAOYSA-N	0	0	108.144	0.262	10	30		ACEERN
O=CCN1N[C@H](C2CCC2)CC1=O	257829083	573536640	/nfs/dbraw/zinc/53/66/40/573536640.db2.gz	ITCICFLCDYEMPT-QMMMGPOBSA-N	0	0	182.223	0.091	10	30		ACEERN
CC#C[C@]1(O)CC[C@@H](C)OC1	401959102	573536697	/nfs/dbraw/zinc/53/66/97/573536697.db2.gz	SZPGQUBIGHBGNO-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
C[Si](C)(C)C#C/C=C/C#CCNN	306779399	572747409	/nfs/dbraw/zinc/74/74/09/572747409.db2.gz	WBYWNFONTRGOTK-GQCTYLIASA-N	0	0	192.338	0.890	10	30		ACEERN
C=C(C)C(=O)[C@H]1CN(C)CCN1C	86640753	573541650	/nfs/dbraw/zinc/54/16/50/573541650.db2.gz	VUHNTBVKLRSDIV-SECBINFHSA-N	0	0	182.267	0.377	10	30		ACEERN
O=C(/C=C/[C@H](O)CO)c1ccccc1	308617893	573541724	/nfs/dbraw/zinc/54/17/24/573541724.db2.gz	BMCDFFXEXYZSQM-FGEFZZPRSA-N	0	0	192.214	0.779	10	30		ACEERN
C[C@H]1CC[C@@H](O)CC(=O)C=CC(=O)O1	308615149	573541733	/nfs/dbraw/zinc/54/17/33/573541733.db2.gz	ZSQWWWIYOKHVRG-JGVFFNPUSA-N	0	0	198.218	0.588	10	30		ACEERN
CC(C)CNC(=O)C1(C#N)COC1	258769860	573541745	/nfs/dbraw/zinc/54/17/45/573541745.db2.gz	POPLDTNCQMWDQP-UHFFFAOYSA-N	0	0	182.223	0.299	10	30		ACEERN
CC(C)OC(=O)N1CCO[C@@H](C#N)C1	86655442	573541788	/nfs/dbraw/zinc/54/17/88/573541788.db2.gz	KGQKQXCHGYRCHI-QMMMGPOBSA-N	0	0	198.222	0.756	10	30		ACEERN
CCOC(=O)CCCC[C@@H](N)C#N	238261994	573544211	/nfs/dbraw/zinc/54/42/11/573544211.db2.gz	XCGQDGPMWKNBJX-MRVPVSSYSA-N	0	0	184.239	0.961	10	30		ACEERN
CCC(C)(C)OCCC(=O)ONN	85496028	572751703	/nfs/dbraw/zinc/75/17/03/572751703.db2.gz	NCNPWGPFOAAMGV-UHFFFAOYSA-N	0	0	190.243	0.503	10	30		ACEERN
CN(CC#N)CCNCc1ncco1	308627184	573545589	/nfs/dbraw/zinc/54/55/89/573545589.db2.gz	XBNJVWJXBGMDFZ-UHFFFAOYSA-N	0	0	194.238	0.220	10	30		ACEERN
CC[C@H](CO)N[C@@H]1CCCO[C@H]1C#N	308626569	573545620	/nfs/dbraw/zinc/54/56/20/573545620.db2.gz	WVMPHXFSUPGGMV-BBBLOLIVSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@@]1(COC[C@H]2CCCO2)CO1	85501687	572754328	/nfs/dbraw/zinc/75/43/28/572754328.db2.gz	KNKZOGHQLYPCTF-RKDXNWHRSA-N	0	0	172.224	0.971	10	30		ACEERN
C#CCN(C)Cc1cnccn1	306702563	572754339	/nfs/dbraw/zinc/75/43/39/572754339.db2.gz	AFHUTZWAZZEAMK-UHFFFAOYSA-N	0	0	161.208	0.542	10	30		ACEERN
C[C@H](C#N)NC[C@@H](O)C1CC1	70884288	572754371	/nfs/dbraw/zinc/75/43/71/572754371.db2.gz	OWKCTMPFQVXGSQ-HTRCEHHLSA-N	0	0	154.213	0.259	10	30		ACEERN
C[C@@]1(COC[C@@H]2CCCO2)CO1	85501685	572754762	/nfs/dbraw/zinc/75/47/62/572754762.db2.gz	KNKZOGHQLYPCTF-DTWKUNHWSA-N	0	0	172.224	0.971	10	30		ACEERN
O=CCc1cnc(N2CCOCC2)o1	107363740	573545658	/nfs/dbraw/zinc/54/56/58/573545658.db2.gz	OYOHPCUJZGOJQN-UHFFFAOYSA-N	0	0	196.206	0.253	10	30		ACEERN
C=CC[C@H](N)C(=O)c1cn(CC)cn1	393667133	573546054	/nfs/dbraw/zinc/54/60/54/573546054.db2.gz	MPUNZZCCXPKEDF-QMMMGPOBSA-N	0	0	193.250	0.989	10	30		ACEERN
CC(C)Oc1cnccc1/C(N)=N\O	107361576	573546063	/nfs/dbraw/zinc/54/60/63/573546063.db2.gz	PNPRYDXFWDRRPJ-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
CC(C)Oc1ccncc1/C(N)=N\O	107361597	573546071	/nfs/dbraw/zinc/54/60/71/573546071.db2.gz	PZBGSGGKFFRDQU-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
CON=CNc1ncccc1C#N	238436171	573546098	/nfs/dbraw/zinc/54/60/98/573546098.db2.gz	UAPUVPBYALHMRY-UHFFFAOYSA-N	0	0	176.179	0.955	10	30		ACEERN
C=CCS(=O)(=O)NCCC	86657310	573546100	/nfs/dbraw/zinc/54/61/00/573546100.db2.gz	FWAQBWCVBAAPDC-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
COCCCOC[C@]1(C)CO1	85501865	572755929	/nfs/dbraw/zinc/75/59/29/572755929.db2.gz	DZCPXMVXJNSILI-MRVPVSSYSA-N	0	0	160.213	0.828	10	30		ACEERN
C#CCCOC(=O)CSC	306757114	572757900	/nfs/dbraw/zinc/75/79/00/572757900.db2.gz	RFPWEXPKMGDTJZ-UHFFFAOYSA-N	0	0	158.222	0.916	10	30		ACEERN
C=CC[C@]1(O)CCOC[C@@H]1OC	306797540	572757949	/nfs/dbraw/zinc/75/79/49/572757949.db2.gz	YOXAKDMFKKHUNU-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
C#C[C@]1(CO)O[C@H]1C(C)C	306706124	572757970	/nfs/dbraw/zinc/75/79/70/572757970.db2.gz	IQGXXMOUGFRMDO-JGVFFNPUSA-N	0	0	140.182	0.406	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NC(=O)CCS	235339417	572760153	/nfs/dbraw/zinc/76/01/53/572760153.db2.gz	PRBMBGOBJDMSNL-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
COc1noc(C#N)c1C	259501407	573546176	/nfs/dbraw/zinc/54/61/76/573546176.db2.gz	UUUCSBJKFICOBS-UHFFFAOYSA-N	0	0	138.126	0.863	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCC[C@H]1O	306751604	572760262	/nfs/dbraw/zinc/76/02/62/572760262.db2.gz	HZNCQFYPIWQWKV-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](O)[C@H](CCC)OC	306722150	572760399	/nfs/dbraw/zinc/76/03/99/572760399.db2.gz	INCLLXDEXORXDX-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
C[C@@H](CO)CNC(=O)CCCS	308116424	572760406	/nfs/dbraw/zinc/76/04/06/572760406.db2.gz	MTJLWCREEHIHDN-SSDOTTSWSA-N	0	0	191.296	0.441	10	30		ACEERN
CCC=C=CC(=O)[C@](C)(O)[C@@H](O)CC	308629227	573549194	/nfs/dbraw/zinc/54/91/94/573549194.db2.gz	ROJRKJYHXBIMFT-GXSJLCMTSA-N	0	0	198.262	0.881	10	30		ACEERN
C[C@H]1[C@H](C#N)[C@@H](O)C[C@@H](C)N1C	259504305	573549252	/nfs/dbraw/zinc/54/92/52/573549252.db2.gz	BCCGFHYGNAOFQJ-XGEHTFHBSA-N	0	0	168.240	0.600	10	30		ACEERN
CC(C)C(=O)CN1CCO[C@@H](C#N)C1	86655696	573549264	/nfs/dbraw/zinc/54/92/64/573549264.db2.gz	AXQBSURPBCQHKW-VIFPVBQESA-N	0	0	196.250	0.436	10	30		ACEERN
N#C[C@@H]1CN(CC(=O)C2CC2)CCO1	86655723	573549304	/nfs/dbraw/zinc/54/93/04/573549304.db2.gz	CHOBXTMGWVYAKS-SECBINFHSA-N	0	0	194.234	0.190	10	30		ACEERN
C[NH+](C)CC(C)(C)NCCC#N	308629345	573549310	/nfs/dbraw/zinc/54/93/10/573549310.db2.gz	AMPNPDCOHXRVRH-UHFFFAOYSA-N	0	0	169.272	0.830	10	30		ACEERN
CC1(C)C(=NO)C(=O)[C@]2(C)C[C@@H](O)[C@H]12	308629580	573549336	/nfs/dbraw/zinc/54/93/36/573549336.db2.gz	SDBYJJZPKIMSDZ-OXOINMOOSA-N	0	0	197.234	0.813	10	30		ACEERN
N/C(=N/O)c1cnc2c(F)cccn12	107358386	573549362	/nfs/dbraw/zinc/54/93/62/573549362.db2.gz	RWSBGJFKNRUDMN-UHFFFAOYSA-N	0	0	194.169	0.568	10	30		ACEERN
N#Cc1nnn(CCCC2CC2)c1N	713501583	572761327	/nfs/dbraw/zinc/76/13/27/572761327.db2.gz	BRNDFTMJYZANKS-UHFFFAOYSA-N	0	0	191.238	0.922	10	30		ACEERN
C#CCN(CC)C(=S)NCC	307726898	572772154	/nfs/dbraw/zinc/77/21/54/572772154.db2.gz	DSJSSVMQUBPMNH-UHFFFAOYSA-N	0	0	170.281	0.836	10	30		ACEERN
C=C[C@@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O	238438464	573554642	/nfs/dbraw/zinc/55/46/42/573554642.db2.gz	JVASKQSWOCXAKG-WCTZXXKLSA-N	0	0	169.224	0.304	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H](C)O1	306711330	572777894	/nfs/dbraw/zinc/77/78/94/572777894.db2.gz	XLYXANYKAYZQME-SFYZADRCSA-N	0	0	140.182	0.897	10	30		ACEERN
C[C@](O)(C#Cc1ccccc1)C(N)=O	238438928	573557094	/nfs/dbraw/zinc/55/70/94/573557094.db2.gz	KYEMJBLVMJZBRZ-NSHDSACASA-N	0	0	189.214	0.274	10	30		ACEERN
N#CC[C@H]1OCCC1=O	259505285	573557129	/nfs/dbraw/zinc/55/71/29/573557129.db2.gz	BEYKSGOWHRHWIV-ZCFIWIBFSA-N	0	0	125.127	0.258	10	30		ACEERN
N#CC(=O)[C@@H]1CCCCN1	259504469	573557228	/nfs/dbraw/zinc/55/72/28/573557228.db2.gz	BDTACVQWYWZJLZ-LURJTMIESA-N	0	0	138.170	0.221	10	30		ACEERN
CC(=O)COC(=O)C(C)(C)C#N	307928139	572776877	/nfs/dbraw/zinc/77/68/77/572776877.db2.gz	AIWJPLQZPSDZOJ-UHFFFAOYSA-N	0	0	169.180	0.668	10	30		ACEERN
C#CCCC(=O)NCC1(CO)CC1	236480691	572776906	/nfs/dbraw/zinc/77/69/06/572776906.db2.gz	MVTIPLQDYFCDRU-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
CC(CCO)N=N[C@H]1CCSC1	307928015	572776936	/nfs/dbraw/zinc/77/69/36/572776936.db2.gz	ABLDBCVBYJOEBE-QMMMGPOBSA-N	0	0	188.296	0.840	10	30		ACEERN
COC[C@H](C#N)O[C@@H](C)[C@H](C)O	308118460	572776976	/nfs/dbraw/zinc/77/69/76/572776976.db2.gz	NOTXKIBMFMRSDW-FXQIFTODSA-N	0	0	173.212	0.311	10	30		ACEERN
COC[C@H](C#N)O[C@@H](C)[C@@H](C)O	308118459	572776979	/nfs/dbraw/zinc/77/69/79/572776979.db2.gz	NOTXKIBMFMRSDW-CSMHCCOUSA-N	0	0	173.212	0.311	10	30		ACEERN
C#C[C@@H](O)[C@H](O)CCCCC	307925569	572777030	/nfs/dbraw/zinc/77/70/30/572777030.db2.gz	QCXPZMWQAOUOMA-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
C[C@H](CCO)NC(=O)CCCS	308118718	572777098	/nfs/dbraw/zinc/77/70/98/572777098.db2.gz	NUZJSPVWUFPOHD-SSDOTTSWSA-N	0	0	191.296	0.584	10	30		ACEERN
Cc1ncc(O)c(C=NO)c1CO	308117603	572777100	/nfs/dbraw/zinc/77/71/00/572777100.db2.gz	CAYJIOGVLFXMSM-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)NC1CC1	85626740	572777740	/nfs/dbraw/zinc/77/77/40/572777740.db2.gz	MDKLNWOEIUALDA-VIFPVBQESA-N	0	0	193.250	0.323	10	30		ACEERN
CCn1cc(C=NNC(N)=S)cn1	308118830	572777774	/nfs/dbraw/zinc/77/77/74/572777774.db2.gz	BTVPSINYNUFVIM-UHFFFAOYSA-N	0	0	197.267	0.070	10	30		ACEERN
CCNC(=O)C[C@H](C#N)NC1CC1	85625206	572777811	/nfs/dbraw/zinc/77/78/11/572777811.db2.gz	HFHJOHAXBBNNPU-MRVPVSSYSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CCC(=O)NCC1(CO)CCCC1	236480635	572777814	/nfs/dbraw/zinc/77/78/14/572777814.db2.gz	UPGQRISOPSWCMW-UHFFFAOYSA-N	0	0	195.262	0.679	10	30		ACEERN
CN(C)C(=O)C[C@@H](C#N)NCC1CC1	85627740	572777822	/nfs/dbraw/zinc/77/78/22/572777822.db2.gz	AJGPDCVSHSNGNL-VIFPVBQESA-N	0	0	195.266	0.356	10	30		ACEERN
C=C(C[NH2+]CC1(CCO)CC1)C(=O)[O-]	236473917	572777831	/nfs/dbraw/zinc/77/78/31/572777831.db2.gz	OHIFKLILIHHHST-UHFFFAOYSA-N	0	0	199.250	0.379	10	30		ACEERN
C=CC[C@H](O)[C@@H]1[C@H](C)OC(=O)N1C	307724059	572777847	/nfs/dbraw/zinc/77/78/47/572777847.db2.gz	XCWNZYCYEXTYAA-FXQIFTODSA-N	0	0	185.223	0.763	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)NCC	85625360	572777848	/nfs/dbraw/zinc/77/78/48/572777848.db2.gz	BNMZXJGJVPGIHB-QMMMGPOBSA-N	0	0	181.239	0.180	10	30		ACEERN
C=C1CO[C@H]2[C@@H]1[C@H]1CC(=O)[C@@H]2O1	306788958	572777853	/nfs/dbraw/zinc/77/78/53/572777853.db2.gz	SLSATACULPVVNG-XGEHTFHBSA-N	0	0	166.176	0.298	10	30		ACEERN
C=CCC[NH2+]CCOCC(=O)[O-]	307929299	572777858	/nfs/dbraw/zinc/77/78/58/572777858.db2.gz	BHIZTIGKHUTEHQ-UHFFFAOYSA-N	0	0	173.212	0.253	10	30		ACEERN
CC(C)CN[C@H](C#N)CC(=O)N(C)C	85627642	572777878	/nfs/dbraw/zinc/77/78/78/572777878.db2.gz	YJQMHVFAQRJPND-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
C#Cc1cnc(C)c(N)c1	145177366	573559531	/nfs/dbraw/zinc/55/95/31/573559531.db2.gz	YFHQNEYSOZECBJ-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
COC(=O)c1ccc(CNCC#N)o1	308619831	573559738	/nfs/dbraw/zinc/55/97/38/573559738.db2.gz	SRUAVXPVSZLRBM-UHFFFAOYSA-N	0	0	194.190	0.679	10	30		ACEERN
N#Cc1cc(NN)ccc1O	306660045	573559799	/nfs/dbraw/zinc/55/97/99/573559799.db2.gz	PVIOXAIVUMMHOW-UHFFFAOYSA-N	0	0	149.153	0.549	10	30		ACEERN
CNc1ccc(C=NN)cc1[N+](=O)[O-]	308620740	573559806	/nfs/dbraw/zinc/55/98/06/573559806.db2.gz	SZYOMQFPOFSUOO-UHFFFAOYSA-N	0	0	194.194	0.929	10	30		ACEERN
C#CCn1c(C)nc(C(=O)OC)c1N	234579427	572784618	/nfs/dbraw/zinc/78/46/18/572784618.db2.gz	MMYFRYNLZGTOCD-UHFFFAOYSA-N	0	0	193.206	0.194	10	30		ACEERN
C#C[C@H](C)[C@H](C)N1C(=O)CC[C@H]1O	59354576	573559858	/nfs/dbraw/zinc/55/98/58/573559858.db2.gz	AYYMWWNFCGMWNK-XHNCKOQMSA-N	0	0	181.235	0.585	10	30		ACEERN
C#CCC[C@@H]1OCC=C[C@@H]1O	307748600	572785295	/nfs/dbraw/zinc/78/52/95/572785295.db2.gz	CJIVERDXZBPYSK-IUCAKERBSA-N	0	0	152.193	0.716	10	30		ACEERN
O=C(CCS)NCC1CC(O)C1	236487665	572785527	/nfs/dbraw/zinc/78/55/27/572785527.db2.gz	LUQGZWIEXRHCTM-UHFFFAOYSA-N	0	0	189.280	0.193	10	30		ACEERN
O=C(CCS)N(CCO)C1CC1	236492763	572785543	/nfs/dbraw/zinc/78/55/43/572785543.db2.gz	XTWRPFGVWUMUFF-UHFFFAOYSA-N	0	0	189.280	0.290	10	30		ACEERN
C=C[C@@H](O)[C@H](CO)Cc1cncn1C	238531135	572785544	/nfs/dbraw/zinc/78/55/44/572785544.db2.gz	JEQROUKUJOXLCM-WCBMZHEXSA-N	0	0	196.250	0.118	10	30		ACEERN
N#CCN(CC#N)CCCCCCO	236489376	572787098	/nfs/dbraw/zinc/78/70/98/572787098.db2.gz	WLQVARLPNVLBIK-UHFFFAOYSA-N	0	0	195.266	0.888	10	30		ACEERN
C=CCC(=O)OCCCNC(C)=O	308130920	572787099	/nfs/dbraw/zinc/78/70/99/572787099.db2.gz	ATZBHQQVUSNFFH-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cn[nH]c1	308131335	572787102	/nfs/dbraw/zinc/78/71/02/572787102.db2.gz	BAPJHGFRFSYTCW-LURJTMIESA-N	0	0	179.179	0.869	10	30		ACEERN
C#CCNOC(C)C	307721293	572787149	/nfs/dbraw/zinc/78/71/49/572787149.db2.gz	QITIXEPKPRRFRG-UHFFFAOYSA-N	0	0	113.160	0.549	10	30		ACEERN
C[C@@H]1O[C@@H]1[C@@H](C)[C@@H](O)[C@H](C)CO	308130896	572787176	/nfs/dbraw/zinc/78/71/76/572787176.db2.gz	XHWKBKDQQJZEOO-ZTKNNBQKSA-N	0	0	174.240	0.399	10	30		ACEERN
CCNC(=NN)c1csc(C)n1	83576165	573561170	/nfs/dbraw/zinc/56/11/70/573561170.db2.gz	VNHQPCAPPANIGI-UHFFFAOYSA-N	0	0	184.268	0.681	10	30		ACEERN
N#C[C@@H](OCCO)c1cncs1	236509037	572795224	/nfs/dbraw/zinc/79/52/24/572795224.db2.gz	FPJIUSBGWQEYON-ZCFIWIBFSA-N	0	0	184.220	0.717	10	30		ACEERN
C#CC[C@@H]1O[C@](C)(CC)O[C@H]1CO	307757084	572795229	/nfs/dbraw/zinc/79/52/29/572795229.db2.gz	JXQPIGXGLBJZGO-GUBZILKMSA-N	0	0	184.235	0.912	10	30		ACEERN
C#CCNC(=O)CN1CCCC(=C)C1	688690239	572795239	/nfs/dbraw/zinc/79/52/39/572795239.db2.gz	PLHZJEGBJBLEJM-UHFFFAOYSA-N	0	0	192.262	0.388	10	30		ACEERN
C#CCCC(=O)N1CCC[C@H]1CO	236505618	572795313	/nfs/dbraw/zinc/79/53/13/572795313.db2.gz	SMPDLVPEVYLWMJ-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](CCO)C1	236504539	572795335	/nfs/dbraw/zinc/79/53/35/572795335.db2.gz	GYYAORZDAKQPLS-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCNC(=O)c1ncoc1C	307743809	572795365	/nfs/dbraw/zinc/79/53/65/572795365.db2.gz	NASOHWKMLXGPEV-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C=C[C@]1(O)[C@@H](O)C=CO[C@@H]1C	307705138	572795386	/nfs/dbraw/zinc/79/53/86/572795386.db2.gz	XWZZZWGABYKRCM-GJMOJQLCSA-N	0	0	156.181	0.197	10	30		ACEERN
CC#CC(=O)Nc1cnoc1	307759514	572795389	/nfs/dbraw/zinc/79/53/89/572795389.db2.gz	RXYSEEABIOCIMO-UHFFFAOYSA-N	0	0	150.137	0.636	10	30		ACEERN
N#C[C@H](OCCO)[C@@H]1CCCOC1	236506206	572795392	/nfs/dbraw/zinc/79/53/92/572795392.db2.gz	PSRDJZOUFOZKIY-BDAKNGLRSA-N	0	0	185.223	0.314	10	30		ACEERN
CCN(C(=O)C=NOC)C1CC1	307937140	572795437	/nfs/dbraw/zinc/79/54/37/572795437.db2.gz	AFSBYENPHQLKAT-UHFFFAOYSA-N	0	0	170.212	0.630	10	30		ACEERN
C#CCONCc1cncs1	307727846	572795441	/nfs/dbraw/zinc/79/54/41/572795441.db2.gz	GHYLMGUUBDSMIG-UHFFFAOYSA-N	0	0	168.221	0.798	10	30		ACEERN
C=CC(=O)O[C@@H](C=C)[C@H](O)C=C	307937108	572798151	/nfs/dbraw/zinc/79/81/51/572798151.db2.gz	ADDIENQZVURHAS-SFYZADRCSA-N	0	0	168.192	0.817	10	30		ACEERN
C=CC(=O)O[C@@H](C=C)[C@@H](O)C=C	307937109	572798153	/nfs/dbraw/zinc/79/81/53/572798153.db2.gz	ADDIENQZVURHAS-YUMQZZPRSA-N	0	0	168.192	0.817	10	30		ACEERN
C#CCONC[C@@H]1CCOC1	307728920	572798192	/nfs/dbraw/zinc/79/81/92/572798192.db2.gz	IGTHXMFMLUQUQC-QMMMGPOBSA-N	0	0	155.197	0.177	10	30		ACEERN
C=CC[C@]1([C@@H](C)O)CCOC1=O	141686508	572798195	/nfs/dbraw/zinc/79/81/95/572798195.db2.gz	SWVZSAUFRXETEP-VXNVDRBHSA-N	0	0	170.208	0.877	10	30		ACEERN
C#CC(=O)N1CC[C@H](C)[C@@H](F)C1	307740277	572798198	/nfs/dbraw/zinc/79/81/98/572798198.db2.gz	HFRZXPGPPUHPRL-YUMQZZPRSA-N	0	0	169.199	0.826	10	30		ACEERN
CNC(=NN)c1csc(C)n1	83576160	573561298	/nfs/dbraw/zinc/56/12/98/573561298.db2.gz	VYHUDNRAXRBGJX-UHFFFAOYSA-N	0	0	170.241	0.291	10	30		ACEERN
CNC(=O)[C@H](C)CC#N	49804397	572807381	/nfs/dbraw/zinc/80/73/81/572807381.db2.gz	XASHAQPCAZBUHH-RXMQYKEDSA-N	0	0	126.159	0.282	10	30		ACEERN
N#CCCC(=O)NCC1CCOCC1	258774551	573561352	/nfs/dbraw/zinc/56/13/52/573561352.db2.gz	XNMGHPVBRAVEEU-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
O=C1C=C2CCCC(=O)N2CC1	197054017	573561353	/nfs/dbraw/zinc/56/13/53/573561353.db2.gz	SPIUZYFOEGEZGI-UHFFFAOYSA-N	0	0	165.192	0.856	10	30		ACEERN
C[C@H]1CC[C@H](C=O)c2nccc(=O)n21	238439997	573561380	/nfs/dbraw/zinc/56/13/80/573561380.db2.gz	CTEKFEFUJWTPEF-JGVFFNPUSA-N	0	0	192.218	0.881	10	30		ACEERN
C=C(CO)CCCCO	196947593	572817712	/nfs/dbraw/zinc/81/77/12/572817712.db2.gz	BYKCSRKFWYEQGX-UHFFFAOYSA-N	0	0	130.187	0.698	10	30		ACEERN
C#C[C@H](CC)[NH2+][C@@H]1CCC(=O)N[C@H]1C	306977427	572839727	/nfs/dbraw/zinc/83/97/27/572839727.db2.gz	OCMMBLPKMCMJBG-IVZWLZJFSA-N	0	0	194.278	0.655	10	30		ACEERN
C=CC[C@@H](C(=O)OC)C(=O)OCC	26892112	572839741	/nfs/dbraw/zinc/83/97/41/572839741.db2.gz	ADLRONSQMOGHII-ZETCQYMHSA-N	0	0	186.207	0.915	10	30		ACEERN
CC[C@@](C)(N[C@H](C)C#N)C(N)=O	307958076	572839766	/nfs/dbraw/zinc/83/97/66/572839766.db2.gz	HUVNLGLRPVWFCJ-HTRCEHHLSA-N	0	0	169.228	0.142	10	30		ACEERN
C#CCCC[C@H](O)[C@@H](O)C1CC1	236530353	572827927	/nfs/dbraw/zinc/82/79/27/572827927.db2.gz	FVDDHKGOUVCMNV-UWVGGRQHSA-N	0	0	168.236	0.922	10	30		ACEERN
C=C[C@]([NH3+])(Cc1[nH]cnc1C)C(=O)[O-]	238570310	572827937	/nfs/dbraw/zinc/82/79/37/572827937.db2.gz	HUGBPCDAQNKISI-VIFPVBQESA-N	0	0	195.222	0.229	10	30		ACEERN
C#CCN(CC#C)S(=O)(=O)C(C)C	308141719	572828011	/nfs/dbraw/zinc/82/80/11/572828011.db2.gz	IZYKZICGRZEGGN-UHFFFAOYSA-N	0	0	199.275	0.293	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnoc1	306998944	572828772	/nfs/dbraw/zinc/82/87/72/572828772.db2.gz	YRHFDFXTZASRPX-SSDOTTSWSA-N	0	0	178.191	0.816	10	30		ACEERN
C#CCCC[C@H]1COC[C@H]1O	687984232	573561699	/nfs/dbraw/zinc/56/16/99/573561699.db2.gz	SXPZMAXXVZKUKU-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCCCC(=O)N[C@@H](C)C#N	308142599	572834875	/nfs/dbraw/zinc/83/48/75/572834875.db2.gz	IBGWTKDNQOGBQH-QMMMGPOBSA-N	0	0	164.208	0.818	10	30		ACEERN
C#CCCOc1nccc(N)n1	236351461	573561731	/nfs/dbraw/zinc/56/17/31/573561731.db2.gz	SNYHNYXZBKJYPJ-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
COC(OC)[C@](C)(O)[C@H](C)C#N	85897661	572835828	/nfs/dbraw/zinc/83/58/28/572835828.db2.gz	QIEFZWVIRQNBQJ-HTRCEHHLSA-N	0	0	173.212	0.516	10	30		ACEERN
C[C@@H](CC#N)N1CC(CCO)C1	307956299	572835856	/nfs/dbraw/zinc/83/58/56/572835856.db2.gz	RPKRUUUZJUDDAS-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
COC(C[C@@](C)(O)[C@H](C)C#N)OC	85897428	572835859	/nfs/dbraw/zinc/83/58/59/572835859.db2.gz	MDGKOOYTSDALNT-VXNVDRBHSA-N	0	0	187.239	0.906	10	30		ACEERN
C#CCOc1cc([N+](=O)[O-])cc(N)n1	236338304	573561754	/nfs/dbraw/zinc/56/17/54/573561754.db2.gz	WROUXJKYZAANPV-UHFFFAOYSA-N	0	0	193.162	0.584	10	30		ACEERN
C=CCCC(=O)N[C@H](C)[C@@H](C)O	307956666	572836074	/nfs/dbraw/zinc/83/60/74/572836074.db2.gz	RTSGDWMUCBMQMS-HTQZYQBOSA-N	0	0	171.240	0.838	10	30		ACEERN
C#CCCOC(=O)[C@]1(C)CCOC1	308143643	572838246	/nfs/dbraw/zinc/83/82/46/572838246.db2.gz	AFTKXVKYRMNIAZ-SNVBAGLBSA-N	0	0	182.219	0.980	10	30		ACEERN
CC(C)OCCNC(=O)CCC=O	308143664	572838250	/nfs/dbraw/zinc/83/82/50/572838250.db2.gz	AGNIHJBLZABFPP-UHFFFAOYSA-N	0	0	187.239	0.507	10	30		ACEERN
C=C1[C@@H](CO)CC[C@@]1(C)CO	306965614	572838252	/nfs/dbraw/zinc/83/82/52/572838252.db2.gz	KJSXTSOILAJCLP-BDAKNGLRSA-N	0	0	156.225	0.944	10	30		ACEERN
N#Cc1cnnc(O[C@@H]2CCOC2)c1	306656909	573561792	/nfs/dbraw/zinc/56/17/92/573561792.db2.gz	MAVMJLHKEICXEI-MRVPVSSYSA-N	0	0	191.190	0.516	10	30		ACEERN
CC[C@@]([NH3+])(S)[C@@H](C)S(=O)(=O)[O-]	145102934	573561800	/nfs/dbraw/zinc/56/18/00/573561800.db2.gz	GZWSHAISSRXERE-RFZPGFLSSA-N	0	0	199.297	0.258	10	30		ACEERN
Cc1ccc(NC(=N)NC#N)cn1	145099492	573561816	/nfs/dbraw/zinc/56/18/16/573561816.db2.gz	FTTFEBHUFDELJC-UHFFFAOYSA-N	0	0	175.195	0.407	10	30		ACEERN
C[C@@H](C#N)NC[C@](C)(O)C1CC1	307957835	572839710	/nfs/dbraw/zinc/83/97/10/572839710.db2.gz	HPJKSGBPDOPWDF-CBAPKCEASA-N	0	0	168.240	0.649	10	30		ACEERN
N#Cc1cnnc(O[C@H]2CCOC2)c1	306656910	573562809	/nfs/dbraw/zinc/56/28/09/573562809.db2.gz	MAVMJLHKEICXEI-QMMMGPOBSA-N	0	0	191.190	0.516	10	30		ACEERN
CCCc1nnsc1C(N)=NN	83582520	573562812	/nfs/dbraw/zinc/56/28/12/573562812.db2.gz	HYPBXRZPKJQYRK-UHFFFAOYSA-N	0	0	185.256	0.070	10	30		ACEERN
C[C@@H]1[C@@H](C#N)CCC(=O)N1C	259614222	573562903	/nfs/dbraw/zinc/56/29/03/573562903.db2.gz	FGYNYMNNCQSTQC-RNFRBKRXSA-N	0	0	152.197	0.767	10	30		ACEERN
C=C(CO)[C@@H]1CC=C(C)[C@H](O)[C@@H]1O	306990251	572843788	/nfs/dbraw/zinc/84/37/88/572843788.db2.gz	IPQVGSANCWPIHK-LPEHRKFASA-N	0	0	184.235	0.223	10	30		ACEERN
C[C@H](C#N)N(CCO)CCCC#N	308149472	572843864	/nfs/dbraw/zinc/84/38/64/572843864.db2.gz	NMZDBAYOXDDUHV-SECBINFHSA-N	0	0	181.239	0.497	10	30		ACEERN
O=CCNC(=O)N[C@H]1CCCS1	258777144	573562905	/nfs/dbraw/zinc/56/29/05/573562905.db2.gz	XDTFQSLHJBEZER-ZCFIWIBFSA-N	0	0	188.252	0.338	10	30		ACEERN
O=CCNC(=O)N[C@@H]1CCCS1	258777127	573562927	/nfs/dbraw/zinc/56/29/27/573562927.db2.gz	XDTFQSLHJBEZER-LURJTMIESA-N	0	0	188.252	0.338	10	30		ACEERN
CCON=C(N)Cn1cccn1	308149541	572844062	/nfs/dbraw/zinc/84/40/62/572844062.db2.gz	LZXCASWLJSTENH-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CO)[C@@H]1CC	306902000	572844105	/nfs/dbraw/zinc/84/41/05/572844105.db2.gz	PKKNBQOLRSOUBB-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
C=C[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@H]12	306928357	572844113	/nfs/dbraw/zinc/84/41/13/572844113.db2.gz	XWNPVLBCELLNLC-ULAWRXDQSA-N	0	0	170.208	0.683	10	30		ACEERN
CC#CC(=O)N1[C@@H](C)COC[C@@H]1C	306966157	572844124	/nfs/dbraw/zinc/84/41/24/572844124.db2.gz	LAWHLAYEJVOTNR-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
CC(CSCC(=O)N(C)C)=NO	308150823	572844131	/nfs/dbraw/zinc/84/41/31/572844131.db2.gz	MPDMATALQQTWPY-UHFFFAOYSA-N	0	0	190.268	0.658	10	30		ACEERN
Cn1cnc([C@@H](O)CCC=O)c1	307958801	572844136	/nfs/dbraw/zinc/84/41/36/572844136.db2.gz	ILLCTCZLNYMBLP-QMMMGPOBSA-N	0	0	168.196	0.433	10	30		ACEERN
C=CC[C@H](C)[C@@H]1C[C@H](O)[C@@H](O)O1	306924833	572844143	/nfs/dbraw/zinc/84/41/43/572844143.db2.gz	KOHXSAUXOFXOBN-JBDRJPRFSA-N	0	0	172.224	0.667	10	30		ACEERN
COC(=O)[C@H](C#N)C[C@@H]1CCOC1	308149771	572844166	/nfs/dbraw/zinc/84/41/66/572844166.db2.gz	GKCOFHHZAPBAIT-YUMQZZPRSA-N	0	0	183.207	0.726	10	30		ACEERN
C=C[C@]1(C)CC[C@@](C)(O)[C@]1(O)CO	306974125	572844345	/nfs/dbraw/zinc/84/43/45/572844345.db2.gz	YDZFETJCGMPIED-BBBLOLIVSA-N	0	0	186.251	0.447	10	30		ACEERN
C=CC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](O)O1	306924834	572844555	/nfs/dbraw/zinc/84/45/55/572844555.db2.gz	KOHXSAUXOFXOBN-KZVJFYERSA-N	0	0	172.224	0.667	10	30		ACEERN
CCCN(CC#N)C(=O)N(C)C	85956374	572844630	/nfs/dbraw/zinc/84/46/30/572844630.db2.gz	JQLRUEFBRTZEJB-UHFFFAOYSA-N	0	0	169.228	0.904	10	30		ACEERN
C#CC(=O)N1C[C@H](C)OC[C@H]1CC	306931920	572844640	/nfs/dbraw/zinc/84/46/40/572844640.db2.gz	DSZRHHHKLANRNK-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C=C1C[C@@H](O)CC[C@H](O)C1	306925832	572844708	/nfs/dbraw/zinc/84/47/08/572844708.db2.gz	NSCCITDWBZGGAW-YUMQZZPRSA-N	0	0	142.198	0.838	10	30		ACEERN
C=C[C@@]1(O)C=CCC[C@H]1O	306927347	572844789	/nfs/dbraw/zinc/84/47/89/572844789.db2.gz	TYHRYGNRQYQCPZ-HTQZYQBOSA-N	0	0	140.182	0.614	10	30		ACEERN
C#CCCC(=O)O[C@@H](C)COC	75421429	572844823	/nfs/dbraw/zinc/84/48/23/572844823.db2.gz	ZHMIXSSRICLHOR-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
CSC1(C=NNCCCO)CC1	308150214	572844831	/nfs/dbraw/zinc/84/48/31/572844831.db2.gz	MHPYKBXKOKJOHX-UHFFFAOYSA-N	0	0	188.296	0.840	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CO)[C@H]1CC	306901999	572844858	/nfs/dbraw/zinc/84/48/58/572844858.db2.gz	PKKNBQOLRSOUBB-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
C[C@](O)(CCC=O)[C@H]1CCOC1	307958764	572844883	/nfs/dbraw/zinc/84/48/83/572844883.db2.gz	IHTOAZBPSVJHLE-IUCAKERBSA-N	0	0	172.224	0.753	10	30		ACEERN
CCOCC(=O)O[C@H](C)CC#N	308151059	572844884	/nfs/dbraw/zinc/84/48/84/572844884.db2.gz	MUKOXKINAYLMJN-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
CC=CC=CC(=O)C[C@@H](O)CCO	308150067	572844896	/nfs/dbraw/zinc/84/48/96/572844896.db2.gz	HEBWYFWQEUKRPQ-WZKPRXTQSA-N	0	0	184.235	0.821	10	30		ACEERN
CC#C[C@H](C)[C@@H]1OC(=O)[C@@H](O)[C@H]1C	306926250	572844924	/nfs/dbraw/zinc/84/49/24/572844924.db2.gz	PNUWMUOHIYVRJW-KZVJFYERSA-N	0	0	182.219	0.568	10	30		ACEERN
COC(=O)c1nc(OC)ccc1C#N	306660648	573563706	/nfs/dbraw/zinc/56/37/06/573563706.db2.gz	QPUITFJBQVSTEM-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
Cc1nc([C@@H](C#N)NCCO)cs1	126481796	573563771	/nfs/dbraw/zinc/56/37/71/573563771.db2.gz	FSGARLFEWUZPTA-SSDOTTSWSA-N	0	0	197.263	0.598	10	30		ACEERN
N#C[C@H]1C=CC[C@H]1O	75517719	572851538	/nfs/dbraw/zinc/85/15/38/572851538.db2.gz	JNFJEOOIVQAZBI-PHDIDXHHSA-N	0	0	109.128	0.447	10	30		ACEERN
CCCNC(=NN)c1csnn1	83592338	573563800	/nfs/dbraw/zinc/56/38/00/573563800.db2.gz	XYNDZORJTCANTG-UHFFFAOYSA-N	0	0	185.256	0.158	10	30		ACEERN
CC[C@H](O)C(=O)N[C@@H](C#N)C(C)C	308145874	572854725	/nfs/dbraw/zinc/85/47/25/572854725.db2.gz	AFBPCOUQFKVOKM-YUMQZZPRSA-N	0	0	184.239	0.422	10	30		ACEERN
N#C[C@H](NCCO)c1cscn1	126481529	573565260	/nfs/dbraw/zinc/56/52/60/573565260.db2.gz	MNFAZRPDPMJULE-LURJTMIESA-N	0	0	183.236	0.290	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CC[C@H]1C	308146862	572856981	/nfs/dbraw/zinc/85/69/81/572856981.db2.gz	OLORURSOTIZREC-SCZZXKLOSA-N	0	0	181.235	0.551	10	30		ACEERN
COC[C@@](O)(CCC=O)C1CC1	307964803	572867464	/nfs/dbraw/zinc/86/74/64/572867464.db2.gz	QAHQHIHVBMFBII-VIFPVBQESA-N	0	0	172.224	0.753	10	30		ACEERN
CC#CC[C@@H]([NH2+]C)c1cn(C)nn1	307058343	572871476	/nfs/dbraw/zinc/87/14/76/572871476.db2.gz	FPQOGPMPUJOQOV-MRVPVSSYSA-N	0	0	178.239	0.489	10	30		ACEERN
C#CCCC(=O)NOCC(F)F	308156826	572871479	/nfs/dbraw/zinc/87/14/79/572871479.db2.gz	PGKOHUKVIMZEJN-UHFFFAOYSA-N	0	0	177.150	0.713	10	30		ACEERN
C=C(COCC)[C@@H](C)NN	307081691	572871497	/nfs/dbraw/zinc/87/14/97/572871497.db2.gz	PJXVVZYONWOJLI-SSDOTTSWSA-N	0	0	144.218	0.431	10	30		ACEERN
O=CCCC(=O)N[C@H]1CCCOC1	308156927	572871510	/nfs/dbraw/zinc/87/15/10/572871510.db2.gz	BKCMIWRAMHBYGD-QMMMGPOBSA-N	0	0	185.223	0.261	10	30		ACEERN
COC[C@@H](C#N)NC(=O)C1CC1	307966931	572872457	/nfs/dbraw/zinc/87/24/57/572872457.db2.gz	CRVJYMFUZZFXLH-SSDOTTSWSA-N	0	0	168.196	0.051	10	30		ACEERN
C=CC[C@]12CC[C@H](O)[C@H]1O2	307094833	572872470	/nfs/dbraw/zinc/87/24/70/572872470.db2.gz	CBQBRASNSOEYNE-RNJXMRFFSA-N	0	0	140.182	0.855	10	30		ACEERN
C=C[C@]1(O)[C@H]2CC[C@@H]1[C@H](O)C2	307099563	572872472	/nfs/dbraw/zinc/87/24/72/572872472.db2.gz	FYDBXRROJGQHKV-KDXUFGMBSA-N	0	0	154.209	0.694	10	30		ACEERN
COCCON=Cc1c[nH]cn1	307967175	572872486	/nfs/dbraw/zinc/87/24/86/572872486.db2.gz	CTTKSPANGIOBMX-UHFFFAOYSA-N	0	0	169.184	0.407	10	30		ACEERN
C=C1[C@@H](O)CC[C@@](C)(CO)[C@@H]1CO	307004224	572892135	/nfs/dbraw/zinc/89/21/35/572892135.db2.gz	CPKVRILJCNKCMX-UTLUCORTSA-N	0	0	186.251	0.304	10	30		ACEERN
C=C(C)CONCCOC	307098776	572892158	/nfs/dbraw/zinc/89/21/58/572892158.db2.gz	WLIFPHMGGYFLKV-UHFFFAOYSA-N	0	0	145.202	0.730	10	30		ACEERN
C[C@H]1C[C@H](C=O)CS1(=O)=O	107400909	573568187	/nfs/dbraw/zinc/56/81/87/573568187.db2.gz	BWZZXRNBZXXJCC-NTSWFWBYSA-N	0	0	162.210	0.009	10	30		ACEERN
CC#C[C@]1(C)O[C@@H]1CO	224323345	573568205	/nfs/dbraw/zinc/56/82/05/573568205.db2.gz	SBNKWBJVGWWLEM-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
CC#C[C@H](O)[C@@]1(OC)C=C[C@H](OC)O1	307002991	572876249	/nfs/dbraw/zinc/87/62/49/572876249.db2.gz	BQKAHBQWXAELPV-IVZWLZJFSA-N	0	0	198.218	0.272	10	30		ACEERN
N#C[C@H]1CCCOC1=O	75521357	572876285	/nfs/dbraw/zinc/87/62/85/572876285.db2.gz	ARDZNHQQPFZZMS-RXMQYKEDSA-N	0	0	125.127	0.463	10	30		ACEERN
CN[C@](C)(C#N)CSC1COC1	86195691	572889871	/nfs/dbraw/zinc/88/98/71/572889871.db2.gz	WAYUPTOLBHDFSB-MRVPVSSYSA-N	0	0	186.280	0.620	10	30		ACEERN
C#CCNC(=O)[C@H](CC)OCC	307970141	572889950	/nfs/dbraw/zinc/88/99/50/572889950.db2.gz	GMOAJYYLAUWPSN-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C[C@@H](C#N)N(C)CCCCC(N)=O	308170463	572890022	/nfs/dbraw/zinc/89/00/22/572890022.db2.gz	CHCQBYSHMITISD-QMMMGPOBSA-N	0	0	183.255	0.486	10	30		ACEERN
CCN[C@@H](C#N)CSC1COC1	86195735	572890044	/nfs/dbraw/zinc/89/00/44/572890044.db2.gz	AGPNNJNTLIQDMS-ZETCQYMHSA-N	0	0	186.280	0.620	10	30		ACEERN
CC#CCOC(=O)C(C)(C)OC	307969577	572890051	/nfs/dbraw/zinc/89/00/51/572890051.db2.gz	GBRKODMHNWSMJW-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
Cc1cncnc1-c1n[nH]nc1C#N	75618824	572890080	/nfs/dbraw/zinc/89/00/80/572890080.db2.gz	BRRHFADUBXAFSV-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
Cc1nccnc1-c1n[nH]nc1C#N	75618799	572890097	/nfs/dbraw/zinc/89/00/97/572890097.db2.gz	MVTKHKSNNBOYTK-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
C#C[C@H](NCCC)c1cnn(C)n1	308170616	572890148	/nfs/dbraw/zinc/89/01/48/572890148.db2.gz	CKNXFEZMLRIDGZ-QMMMGPOBSA-N	0	0	178.239	0.489	10	30		ACEERN
C=C(CC)[C@@H](O)[C@@H](C)CO	307067583	572890180	/nfs/dbraw/zinc/89/01/80/572890180.db2.gz	SOKGIVPVEJCNRA-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
CCCCC(=O)N[C@H](C#N)COC	308168308	572890211	/nfs/dbraw/zinc/89/02/11/572890211.db2.gz	AMAOWXKOHLNRPM-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)CC#N	308169313	572890236	/nfs/dbraw/zinc/89/02/36/572890236.db2.gz	BXFAOOAIIXDZNI-QMMMGPOBSA-N	0	0	182.223	0.607	10	30		ACEERN
N#Cc1cc2c(N)ncnc2nc1N	224325431	573568306	/nfs/dbraw/zinc/56/83/06/573568306.db2.gz	GQYLEQVMKUEBKC-UHFFFAOYSA-N	0	0	186.178	0.061	10	30		ACEERN
COC[C@@H](C)NC(=O)CCC=O	307978583	572892050	/nfs/dbraw/zinc/89/20/50/572892050.db2.gz	NEVGHWRBKXPJSQ-SSDOTTSWSA-N	0	0	173.212	0.117	10	30		ACEERN
COCCN(C)[C@@H](C#N)COC	307978397	572892081	/nfs/dbraw/zinc/89/20/81/572892081.db2.gz	NCOXDLPPYBQQGB-QMMMGPOBSA-N	0	0	172.228	0.103	10	30		ACEERN
C/C=C/C(=O)O[C@H](C=O)CF	237994383	572915439	/nfs/dbraw/zinc/91/54/39/572915439.db2.gz	DSONETYYEFWWIC-SZKDQXIBSA-N	0	0	160.144	0.643	10	30		ACEERN
N#CCN(C(=O)[C@H]1CCO1)C1CC1	308188710	572915446	/nfs/dbraw/zinc/91/54/46/572915446.db2.gz	LQQYTEYZGCLGFQ-MRVPVSSYSA-N	0	0	180.207	0.290	10	30		ACEERN
CC1CN(CCC#N)C1	86681344	573569618	/nfs/dbraw/zinc/56/96/18/573569618.db2.gz	CMNSSQUMNYKKQX-UHFFFAOYSA-N	0	0	124.187	0.852	10	30		ACEERN
N#CCCN1CCCOC1=O	86681347	573569635	/nfs/dbraw/zinc/56/96/35/573569635.db2.gz	ULIHGPQXIZYSOQ-UHFFFAOYSA-N	0	0	154.169	0.742	10	30		ACEERN
C[C@H]1CC[C@H](C)OS(=O)(=O)O1	59618195	573569653	/nfs/dbraw/zinc/56/96/53/573569653.db2.gz	FFNNTDFOYJVHHU-WDSKDSINSA-N	0	0	180.225	0.835	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1CCNC1=O	86681531	573569704	/nfs/dbraw/zinc/56/97/04/573569704.db2.gz	GCLKHSKCGRXNJM-JGVFFNPUSA-N	0	0	179.223	0.704	10	30		ACEERN
C[C@@H](O)[C@@H]1CCC=CC1=O	238433484	573569724	/nfs/dbraw/zinc/56/97/24/573569724.db2.gz	DXRXLXGIQHEZPT-RQJHMYQMSA-N	0	0	140.182	0.903	10	30		ACEERN
Cn1cc(C=NOCC(F)F)nn1	393536870	573569742	/nfs/dbraw/zinc/56/97/42/573569742.db2.gz	HJYJYJXTCDRFAY-UHFFFAOYSA-N	0	0	190.153	0.431	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)CC(=O)OC	308179817	572903617	/nfs/dbraw/zinc/90/36/17/572903617.db2.gz	GUBLSDVNXWPOOA-YUMQZZPRSA-N	0	0	184.239	0.830	10	30		ACEERN
C#CCN(CC=C)C(=O)CC(C)=O	308179384	572903623	/nfs/dbraw/zinc/90/36/23/572903623.db2.gz	BYADIIJCIYXWQJ-UHFFFAOYSA-N	0	0	179.219	0.613	10	30		ACEERN
COC[C@H](O)C[C@@]1(C#N)CCOC1	308180377	572903698	/nfs/dbraw/zinc/90/36/98/572903698.db2.gz	GXTJFLMDXHAWNI-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
C[C@@]1(NC(=O)CCS)CCOC1	235397758	572903701	/nfs/dbraw/zinc/90/37/01/572903701.db2.gz	AJHJPWJSVSWOLC-MRVPVSSYSA-N	0	0	189.280	0.602	10	30		ACEERN
N#CCCNCCC(=O)NC1CC1	86275881	572903702	/nfs/dbraw/zinc/90/37/02/572903702.db2.gz	PVOOZJUMKYRDBC-UHFFFAOYSA-N	0	0	181.239	0.158	10	30		ACEERN
Cc1ccc(C(=O)N(C)CC=O)nn1	714589182	572903708	/nfs/dbraw/zinc/90/37/08/572903708.db2.gz	BIFBBDBWJHMWOZ-UHFFFAOYSA-N	0	0	193.206	0.056	10	30		ACEERN
N#Cc1cnn(CCCCCO)c1	308178250	572903726	/nfs/dbraw/zinc/90/37/26/572903726.db2.gz	BJYBKTKXUPMMFC-UHFFFAOYSA-N	0	0	179.223	0.917	10	30		ACEERN
CN(CC=O)c1ccncc1C#N	714588423	572903809	/nfs/dbraw/zinc/90/38/09/572903809.db2.gz	ZQYJMNJKEKBULD-UHFFFAOYSA-N	0	0	175.191	0.588	10	30		ACEERN
C[C@](C#N)(OCCO)[C@H]1CCCO1	308179372	572903815	/nfs/dbraw/zinc/90/38/15/572903815.db2.gz	BXMZCGIDNCTQHR-RKDXNWHRSA-N	0	0	185.223	0.457	10	30		ACEERN
CC(C)[C@H](O)c1c(C#N)cnn1C	75853840	572903892	/nfs/dbraw/zinc/90/38/92/572903892.db2.gz	MIJCGTGMPZXEJD-VIFPVBQESA-N	0	0	179.223	0.981	10	30		ACEERN
COC[C@@H](O)C[C@@](C)(C#N)C(C)=O	308179699	572903897	/nfs/dbraw/zinc/90/38/97/572903897.db2.gz	GQLNFHQPALNRSB-IUCAKERBSA-N	0	0	185.223	0.503	10	30		ACEERN
C[C@H](C#N)NCCCC(=O)NC1CC1	86276010	572903914	/nfs/dbraw/zinc/90/39/14/572903914.db2.gz	RJAZGLSMBJNSRV-MRVPVSSYSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@H](C#N)CN1CCCNC1=O	86681430	573569771	/nfs/dbraw/zinc/56/97/71/573569771.db2.gz	AWFMXAFERBCOEO-SSDOTTSWSA-N	0	0	167.212	0.561	10	30		ACEERN
COCCOC[C@@H]1OCC[C@@H]1C#N	308186215	572913513	/nfs/dbraw/zinc/91/35/13/572913513.db2.gz	FYQQSTLERHKNRP-BDAKNGLRSA-N	0	0	185.223	0.578	10	30		ACEERN
C=CCN1C(=O)O[C@H](C=C)[C@H]1CO	308182902	572913536	/nfs/dbraw/zinc/91/35/36/572913536.db2.gz	DGNWRTSQVJIRSB-HTQZYQBOSA-N	0	0	183.207	0.540	10	30		ACEERN
Cn1c(CO)nnc1SCCC#N	308188139	572913558	/nfs/dbraw/zinc/91/35/58/572913558.db2.gz	LAXUHHJOUBCYJX-UHFFFAOYSA-N	0	0	198.251	0.313	10	30		ACEERN
C=C(CC/C=C(\C)CO)[C@H](O)CO	238043476	572915429	/nfs/dbraw/zinc/91/54/29/572915429.db2.gz	KQEQOQFRAQMUKP-VMKBVTSJSA-N	0	0	186.251	0.615	10	30		ACEERN
C#CCN1CCC[C@H]1C=O	224352203	573572999	/nfs/dbraw/zinc/57/29/99/573572999.db2.gz	YUFLMAJSJALORQ-QMMMGPOBSA-N	0	0	137.182	0.283	10	30		ACEERN
COC[C@H](C)[C@@H](C)NC(=O)[C@@H](C)C#N	308634853	573573066	/nfs/dbraw/zinc/57/30/66/573573066.db2.gz	ARGGTKIEXRYLBM-XHNCKOQMSA-N	0	0	198.266	0.933	10	30		ACEERN
C=CCN(C)c1ncc(CO)cn1	126532799	573573110	/nfs/dbraw/zinc/57/31/10/573573110.db2.gz	CHCRTEOJLOBACC-UHFFFAOYSA-N	0	0	179.223	0.591	10	30		ACEERN
N#CCCNC(=O)C1(CCO)CC1	393537915	573573117	/nfs/dbraw/zinc/57/31/17/573573117.db2.gz	KXSVWPKZJVSUJO-UHFFFAOYSA-N	0	0	182.223	0.179	10	30		ACEERN
CNN=Cc1cccc(O)c1OC	308188754	572917207	/nfs/dbraw/zinc/91/72/07/572917207.db2.gz	LUYCHBYTGHXEEY-UHFFFAOYSA-N	0	0	180.207	0.954	10	30		ACEERN
C=CC[C@@H](OC(C)=O)[C@@H]1CCC(=O)N1	238084545	572917285	/nfs/dbraw/zinc/91/72/85/572917285.db2.gz	CCPAXOXQPQFNOE-DTWKUNHWSA-N	0	0	197.234	0.773	10	30		ACEERN
C=CC#C/C=C/CO	197400847	573573269	/nfs/dbraw/zinc/57/32/69/573573269.db2.gz	SLTXQIBNUIQJCO-AATRIKPKSA-N	0	0	108.140	0.724	10	30		ACEERN
N#CCSc1ncc(N)c(N)n1	141129054	572925500	/nfs/dbraw/zinc/92/55/00/572925500.db2.gz	RPSLFJFWYJXZQG-UHFFFAOYSA-N	0	0	181.224	0.257	10	30		ACEERN
C[C@](C#N)(NCCO)[C@@H]1CCCO1	308195397	572937851	/nfs/dbraw/zinc/93/78/51/572937851.db2.gz	MDTSDWHPIXICNN-DTWKUNHWSA-N	0	0	184.239	0.030	10	30		ACEERN
CC#CCNC(=O)[C@H](C)CCOC	308195996	572937892	/nfs/dbraw/zinc/93/78/92/572937892.db2.gz	SGOJCSWUHKGRDR-SECBINFHSA-N	0	0	183.251	0.799	10	30		ACEERN
O=CCCC(=O)NCCCCCO	308191816	572925999	/nfs/dbraw/zinc/92/59/99/572925999.db2.gz	OQHLBCPNGMFYDX-UHFFFAOYSA-N	0	0	187.239	0.244	10	30		ACEERN
N#CCc1nc2cc(F)ccc2n1N	75973536	572926084	/nfs/dbraw/zinc/92/60/84/572926084.db2.gz	IQVKZESVTXLXPE-UHFFFAOYSA-N	0	0	190.181	0.955	10	30		ACEERN
CN(CCc1ccc[nH]1)C(=O)CS	258792610	573574869	/nfs/dbraw/zinc/57/48/69/573574869.db2.gz	ZZXVQFSUVLZFJD-UHFFFAOYSA-N	0	0	198.291	0.945	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)CCOC	308202669	572931059	/nfs/dbraw/zinc/93/10/59/572931059.db2.gz	ZSUFMXISKISMFC-SECBINFHSA-N	0	0	183.251	0.751	10	30		ACEERN
CC(C)(C)NOC(=O)C(C)(C)CO	238109003	572931071	/nfs/dbraw/zinc/93/10/71/572931071.db2.gz	KVHXHNQXTLOZTP-UHFFFAOYSA-N	0	0	189.255	0.851	10	30		ACEERN
C=CC[C@H](C[C@H](O)CO)OCOC	308203823	572933363	/nfs/dbraw/zinc/93/33/63/572933363.db2.gz	GNAHWNIKCXCRJP-DTWKUNHWSA-N	0	0	190.239	0.295	10	30		ACEERN
CC(C)(C)OC(=O)[C@@](C)(C#N)NC=O	238101372	572933380	/nfs/dbraw/zinc/93/33/80/572933380.db2.gz	VHVKNYUCHPZUHC-SECBINFHSA-N	0	0	198.222	0.356	10	30		ACEERN
CC(=O)CC[C@@H]1OC(=O)C[C@H]1C=O	238103120	572933400	/nfs/dbraw/zinc/93/34/00/572933400.db2.gz	KBPRZSDBDRDGHN-YUMQZZPRSA-N	0	0	184.191	0.486	10	30		ACEERN
CC(C)C[C@H]1NC(=O)N(CC#N)C1=O	57845028	572933419	/nfs/dbraw/zinc/93/34/19/572933419.db2.gz	VLALTKGYRNGQES-SSDOTTSWSA-N	0	0	195.222	0.476	10	30		ACEERN
CCOC1CC(C=NNCCO)C1	393485961	572934725	/nfs/dbraw/zinc/93/47/25/572934725.db2.gz	KZJDONKRQHRBLY-UHFFFAOYSA-N	0	0	186.255	0.369	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)CCOC	308195997	572937695	/nfs/dbraw/zinc/93/76/95/572937695.db2.gz	SGOJCSWUHKGRDR-VIFPVBQESA-N	0	0	183.251	0.799	10	30		ACEERN
C#CCSc1ncc(N)c(N)n1	141120614	572925679	/nfs/dbraw/zinc/92/56/79/572925679.db2.gz	OPWDTSMFETURBC-UHFFFAOYSA-N	0	0	180.236	0.366	10	30		ACEERN
Cc1nn(C2CN(C)C2)c(C)c1C#N	257832994	573576710	/nfs/dbraw/zinc/57/67/10/573576710.db2.gz	JWHYFBKURHHZSI-UHFFFAOYSA-N	0	0	190.250	0.858	10	30		ACEERN
C=C(C)[C@H](O)CC(=O)N1CCCC1	238140333	572940204	/nfs/dbraw/zinc/94/02/04/572940204.db2.gz	ZRJNURGSCPYFTM-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
N#Cc1nc2ccccc2n1CCO	76083485	572940237	/nfs/dbraw/zinc/94/02/37/572940237.db2.gz	PPCIRCKMSPVAJR-UHFFFAOYSA-N	0	0	187.202	0.900	10	30		ACEERN
C=C(COC(C)=O)[C@@H]1CCC(=O)N1	238139306	572940268	/nfs/dbraw/zinc/94/02/68/572940268.db2.gz	CCYZKWDPOCTSIV-QMMMGPOBSA-N	0	0	183.207	0.384	10	30		ACEERN
CC(=O)OC/C=C/[C@@H]1O[C@H]1CCO	238133942	572940462	/nfs/dbraw/zinc/94/04/62/572940462.db2.gz	PDWAVBCIJXPPGW-JKRGSOBMSA-N	0	0	186.207	0.256	10	30		ACEERN
C[C@@H]1CC[C@@H](O)[C@@H](CC=O)O1	238444690	573576778	/nfs/dbraw/zinc/57/67/78/573576778.db2.gz	LPVIFRZVCYUSJC-BWZBUEFSSA-N	0	0	158.197	0.504	10	30		ACEERN
C=C1C(=O)OC[C@@H]1[C@@H](O)CCC	207505346	572940563	/nfs/dbraw/zinc/94/05/63/572940563.db2.gz	AUYGCWBPJOCERM-YUMQZZPRSA-N	0	0	170.208	0.877	10	30		ACEERN
C#CCO[C@H](CO)[Si](C)(C)C	238444879	573576790	/nfs/dbraw/zinc/57/67/90/573576790.db2.gz	SXNQELDANSJBLY-QMMMGPOBSA-N	0	0	172.300	0.875	10	30		ACEERN
CS(=O)(=O)CCCCC#N	58069033	572941396	/nfs/dbraw/zinc/94/13/96/572941396.db2.gz	AUVQOHFFHTVMSV-UHFFFAOYSA-N	0	0	161.226	0.725	10	30		ACEERN
C#C[C@H](O)C#CCC	144469265	573576868	/nfs/dbraw/zinc/57/68/68/573576868.db2.gz	MIHHNBNPGKCVMY-ZETCQYMHSA-N	0	0	108.140	0.394	10	30		ACEERN
C[C@](C#N)(Cc1ccncc1)NN	58518950	572952864	/nfs/dbraw/zinc/95/28/64/572952864.db2.gz	AFLGVKCPKNKECI-SECBINFHSA-N	0	0	176.223	0.370	10	30		ACEERN
C[C@@](C#N)(Cc1cccnc1)NN	58518949	572952868	/nfs/dbraw/zinc/95/28/68/572952868.db2.gz	DTDGBIIGKWYACQ-VIFPVBQESA-N	0	0	176.223	0.370	10	30		ACEERN
COC[C@@H](C)CN(C)C[C@H](N)C#N	308402126	573585481	/nfs/dbraw/zinc/58/54/81/573585481.db2.gz	JFVCUHZFWHHGKK-DTWKUNHWSA-N	0	0	185.271	0.052	10	30		ACEERN
COc1c[nH]c([C@@H](N)CC#N)c1	238442586	573585577	/nfs/dbraw/zinc/58/55/77/573585577.db2.gz	QNTNRATWOFDOMQ-ZETCQYMHSA-N	0	0	165.196	0.937	10	30		ACEERN
C[C@H](C=O)[C@@H](O)c1cccnc1	238442073	573585592	/nfs/dbraw/zinc/58/55/92/573585592.db2.gz	PNTUGZWJXQAZJN-VXNVDRBHSA-N	0	0	165.192	0.950	10	30		ACEERN
CC(=O)OC[C@H]1O[C@@H]1CCC=O	238167906	572961000	/nfs/dbraw/zinc/96/10/00/572961000.db2.gz	IYDSPULCRQDBPN-HTQZYQBOSA-N	0	0	172.180	0.296	10	30		ACEERN
CC(=O)OC[C@@](C)(C=O)OC(C)=O	238169097	572961019	/nfs/dbraw/zinc/96/10/19/572961019.db2.gz	JQMZDCRMKNUJIV-MRVPVSSYSA-N	0	0	188.179	0.070	10	30		ACEERN
C[C@@H]1C[C@H]2C(=O)C=CC(=O)[C@@H]12	238442051	573585602	/nfs/dbraw/zinc/58/56/02/573585602.db2.gz	HUYWYCNRFRTTKE-JHEQGTHGSA-N	0	0	150.177	0.967	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NC1(CO)CC1	126556614	573585638	/nfs/dbraw/zinc/58/56/38/573585638.db2.gz	ACMVFWJOVYAHMT-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)[C@H]1NC(=O)[C@H]1CCC=O	238174572	572966755	/nfs/dbraw/zinc/96/67/55/572966755.db2.gz	XQTVAYITNCVDOB-JGVFFNPUSA-N	0	0	169.224	0.736	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@@H]1CCC(=O)N1	238178050	572968055	/nfs/dbraw/zinc/96/80/55/572968055.db2.gz	RSLDZWJABVSTPB-YUMQZZPRSA-N	0	0	183.207	0.383	10	30		ACEERN
C=CC[C@H](OC(C)=O)[C@H]1CCC(=O)N1	238179042	572968056	/nfs/dbraw/zinc/96/80/56/572968056.db2.gz	CCPAXOXQPQFNOE-BDAKNGLRSA-N	0	0	197.234	0.773	10	30		ACEERN
C=C[C@H](CCCO)OC(C)=O	238179400	572968094	/nfs/dbraw/zinc/96/80/94/572968094.db2.gz	ZMMSSUUSSVPEPD-MRVPVSSYSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@H](OC(C)=O)[C@@H]1CCC(=O)N1	238179023	572968177	/nfs/dbraw/zinc/96/81/77/572968177.db2.gz	CCPAXOXQPQFNOE-IUCAKERBSA-N	0	0	197.234	0.773	10	30		ACEERN
N#CCCCNC(=O)n1ccnc1	88121093	572968192	/nfs/dbraw/zinc/96/81/92/572968192.db2.gz	RSSZUQKBMIDDMQ-UHFFFAOYSA-N	0	0	178.195	0.745	10	30		ACEERN
O=C(NO)[C@H]1CNc2ccccc2O1	70187035	572968514	/nfs/dbraw/zinc/96/85/14/572968514.db2.gz	JLIWRJAVGHCVFP-MRVPVSSYSA-N	0	0	194.190	0.365	10	30		ACEERN
C[C@H](CO)CNN=Cc1ccc[nH]1	308217780	572998936	/nfs/dbraw/zinc/99/89/36/572998936.db2.gz	AUSCRYNRWMTDFD-QMMMGPOBSA-N	0	0	181.239	0.567	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@H]1CCC(=O)N1	238178248	572968541	/nfs/dbraw/zinc/96/85/41/572968541.db2.gz	RSLDZWJABVSTPB-SFYZADRCSA-N	0	0	183.207	0.383	10	30		ACEERN
O=C(NO)[C@@H]1CNc2ccccc2O1	70187036	572968550	/nfs/dbraw/zinc/96/85/50/572968550.db2.gz	JLIWRJAVGHCVFP-QMMMGPOBSA-N	0	0	194.190	0.365	10	30		ACEERN
CC[C@H](CC#N)SC[C@@H](O)CO	86659565	572970247	/nfs/dbraw/zinc/97/02/47/572970247.db2.gz	XQDCMJPTBBRVSX-JGVFFNPUSA-N	0	0	189.280	0.765	10	30		ACEERN
N#Cc1cc(C(=O)NO)ccn1	306999813	572998982	/nfs/dbraw/zinc/99/89/82/572998982.db2.gz	AVABWDDKHFWYKO-UHFFFAOYSA-N	0	0	163.136	0.072	10	30		ACEERN
COC[C@H](C#N)N1CC[C@@H](OC)C1	308218338	572998988	/nfs/dbraw/zinc/99/89/88/572998988.db2.gz	BCXAEAUMFOGCKA-DTWKUNHWSA-N	0	0	184.239	0.246	10	30		ACEERN
CCc1ccc(C[C@H](O)C=O)nc1	86735512	572977063	/nfs/dbraw/zinc/97/70/63/572977063.db2.gz	WINQJHCQMRHYTJ-JTQLQIEISA-N	0	0	179.219	0.746	10	30		ACEERN
O=CC(F)(F)[C@H]1CCS(=O)(=O)C1	257833705	573587126	/nfs/dbraw/zinc/58/71/26/573587126.db2.gz	KCRXNBDYNHOYBH-YFKPBYRVSA-N	0	0	198.190	0.255	10	30		ACEERN
N#Cc1cccc(N2CCC(=O)N2)c1	258211985	572998734	/nfs/dbraw/zinc/99/87/34/572998734.db2.gz	ZNXCRSHZSHSJLT-UHFFFAOYSA-N	0	0	187.202	0.800	10	30		ACEERN
O=C[C@@H](F)[C@@H]1CCCS1(=O)=O	257918320	572998748	/nfs/dbraw/zinc/99/87/48/572998748.db2.gz	RCNPBPZGUCRIEY-RITPCOANSA-N	0	0	180.200	0.101	10	30		ACEERN
C#C[C@H](COC)NC(=O)C(C)(F)F	308217809	572998813	/nfs/dbraw/zinc/99/88/13/572998813.db2.gz	AWYQUHVDZUUROE-ZCFIWIBFSA-N	0	0	191.177	0.406	10	30		ACEERN
CC1(C)C[C@H]2CC(=O)N2[C@H]1C=O	238241090	572998824	/nfs/dbraw/zinc/99/88/24/572998824.db2.gz	GQWMXULGNSVGLJ-RQJHMYQMSA-N	0	0	167.208	0.585	10	30		ACEERN
C=CC[C@](C)(O)C=O	86716149	573587180	/nfs/dbraw/zinc/58/71/80/573587180.db2.gz	UMUZMZLLYJGRNA-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
CO/N=C/c1nccn1C	113321713	572999495	/nfs/dbraw/zinc/99/94/95/572999495.db2.gz	FFKHRTROIRGFNU-VMPITWQZSA-N	0	0	139.158	0.400	10	30		ACEERN
CCC1=NC(C)(C)/C(=N\O)N1	238242468	572999859	/nfs/dbraw/zinc/99/98/59/572999859.db2.gz	FNOJIZFUHLFKOZ-UHFFFAOYSA-N	0	0	155.201	0.964	10	30		ACEERN
C[S@](=O)Nc1ccc(C#N)cn1	306994126	572999944	/nfs/dbraw/zinc/99/99/44/572999944.db2.gz	MRVJGFFODPOUPJ-LBPRGKRZSA-N	0	0	181.220	0.659	10	30		ACEERN
N#Cc1ncn(CCC2(O)CC2)n1	306996958	573000019	/nfs/dbraw/zinc/00/00/19/573000019.db2.gz	UPMKNRBCESYNLW-UHFFFAOYSA-N	0	0	178.195	0.065	10	30		ACEERN
N#Cc1cc([C@H](O)C[NH3+])cc(F)c1[O-]	258211900	573000142	/nfs/dbraw/zinc/00/01/42/573000142.db2.gz	ZMCYOLONQKCDEU-MRVPVSSYSA-N	0	0	196.181	0.395	10	30		ACEERN
COC[C@H](C#N)N1CC[C@H](OC)C1	308218339	573000191	/nfs/dbraw/zinc/00/01/91/573000191.db2.gz	BCXAEAUMFOGCKA-IUCAKERBSA-N	0	0	184.239	0.246	10	30		ACEERN
N#CC1(NN)CCCCC1	104535916	573000278	/nfs/dbraw/zinc/00/02/78/573000278.db2.gz	OINRCAMBMBQREH-UHFFFAOYSA-N	0	0	139.202	0.676	10	30		ACEERN
CC[C@H](CO)NC(=O)C[C@H](C)C#N	308222365	573010185	/nfs/dbraw/zinc/01/01/85/573010185.db2.gz	LVXXXJJJNLNXBR-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
CC1(C)C[C@](C)(C#N)N(CCO)C1=O	238252092	573010188	/nfs/dbraw/zinc/01/01/88/573010188.db2.gz	RWHNABIWWKGHCD-SNVBAGLBSA-N	0	0	196.250	0.519	10	30		ACEERN
C=C(Cl)CNC(=S)NN	104549921	573010231	/nfs/dbraw/zinc/01/02/31/573010231.db2.gz	FHSZIKUFTTWEJH-UHFFFAOYSA-N	0	0	165.649	0.077	10	30		ACEERN
CN1CCc2c(nc[nH]c2=O)[C@@H]1C#N	259598771	573010261	/nfs/dbraw/zinc/01/02/61/573010261.db2.gz	GAKROVOWPCMSBI-ZETCQYMHSA-N	0	0	190.206	0.235	10	30		ACEERN
C[C@H]1C=CC(=O)[C@@H]1CCO	238442770	573587229	/nfs/dbraw/zinc/58/72/29/573587229.db2.gz	YBCSJKIVJGJXBU-NKWVEPMBSA-N	0	0	140.182	0.760	10	30		ACEERN
C=CCn1cc(/C=C/C(N)=O)c(C)n1	211667477	573010643	/nfs/dbraw/zinc/01/06/43/573010643.db2.gz	GFYHYTIESXDLII-SNAWJCMRSA-N	0	0	191.234	0.876	10	30		ACEERN
C/C(CC(C)C)=N\NC(=S)NN	104563171	573013893	/nfs/dbraw/zinc/01/38/93/573013893.db2.gz	QRJZMLYWWGCSMI-UXBLZVDNSA-N	0	0	188.300	0.746	10	30		ACEERN
CC1=C(N)CCCC1=O	104563817	573014107	/nfs/dbraw/zinc/01/41/07/573014107.db2.gz	QNKXZYLLYMRBLW-UHFFFAOYSA-N	0	0	125.171	0.972	10	30		ACEERN
Cc1cnc(CC(=O)NCC#N)o1	259595125	573014126	/nfs/dbraw/zinc/01/41/26/573014126.db2.gz	HGAVUBOHOZUINH-UHFFFAOYSA-N	0	0	179.179	0.165	10	30		ACEERN
C[C@H]1OCC[C@]1(C#N)OCCO	235680302	573014160	/nfs/dbraw/zinc/01/41/60/573014160.db2.gz	JODRTFFDNIPOQA-HTQZYQBOSA-N	0	0	171.196	0.066	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C(C)(C)F	308223638	573014184	/nfs/dbraw/zinc/01/41/84/573014184.db2.gz	DAMJQHFCYWENIW-ZETCQYMHSA-N	0	0	189.230	0.788	10	30		ACEERN
O=C1C=CC=C2OCC=C12	113643816	573014209	/nfs/dbraw/zinc/01/42/09/573014209.db2.gz	NGJFUKDDIUKCEB-UHFFFAOYSA-N	0	0	134.134	0.966	10	30		ACEERN
COc1ccccc1N[C@H](S)NN	104559871	573014340	/nfs/dbraw/zinc/01/43/40/573014340.db2.gz	FZROQMGUMSOMCL-QMMMGPOBSA-N	0	0	199.279	0.784	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H](CC)OC	308223416	573014472	/nfs/dbraw/zinc/01/44/72/573014472.db2.gz	MEIVQYYUEXUBCX-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C(C)[C@H](O)C[C@H](O)[C@H](O)C(C)C	308222565	573014495	/nfs/dbraw/zinc/01/44/95/573014495.db2.gz	OYHXRNOIJIVWOZ-KXUCPTDWSA-N	0	0	188.267	0.691	10	30		ACEERN
COC(=N)NCl	104561617	573014646	/nfs/dbraw/zinc/01/46/46/573014646.db2.gz	LMZYVPHAKFUODB-UHFFFAOYSA-N	0	0	108.528	0.101	10	30		ACEERN
CC(C)=NNC[C@H](C)O	238443225	573588213	/nfs/dbraw/zinc/58/82/13/573588213.db2.gz	RBSWYSOBVAGDOU-LURJTMIESA-N	0	0	130.191	0.353	10	30		ACEERN
CCN1C(=O)[C@@H]2C=CC(=O)C[C@H]2C1=O	238253421	573015538	/nfs/dbraw/zinc/01/55/38/573015538.db2.gz	KOFZBAGKOWDILQ-HTQZYQBOSA-N	0	0	193.202	0.137	10	30		ACEERN
N#CC[C@H]1CCNC1=O	259595627	573020014	/nfs/dbraw/zinc/02/00/14/573020014.db2.gz	CKPUFWUPNXRBGK-YFKPBYRVSA-N	0	0	124.143	0.036	10	30		ACEERN
N#CC[C@@H](N)c1cccc(N)c1N	104574430	573024895	/nfs/dbraw/zinc/02/48/95/573024895.db2.gz	AOIQQYALBNNWCQ-SSDOTTSWSA-N	0	0	176.223	0.764	10	30		ACEERN
C[C@@H](C#N)OCCn1cc(N)cn1	379353383	573024948	/nfs/dbraw/zinc/02/49/48/573024948.db2.gz	FDYUEAXSWTWQEF-ZETCQYMHSA-N	0	0	180.211	0.394	10	30		ACEERN
CC(=O)OCC[C@H]1[C@@H]2O[C@@H]2C[C@H]1O	308225867	573020169	/nfs/dbraw/zinc/02/01/69/573020169.db2.gz	QSOIWXBUIPKAEQ-BGZDPUMWSA-N	0	0	186.207	0.088	10	30		ACEERN
COCCNN=Cc1ccncc1	308483644	573020238	/nfs/dbraw/zinc/02/02/38/573020238.db2.gz	ODXRENKFLXNTGT-UHFFFAOYSA-N	0	0	179.223	0.652	10	30		ACEERN
CC(CCO)=NNCCOC(C)C	308226252	573020268	/nfs/dbraw/zinc/02/02/68/573020268.db2.gz	DWWKEXPUCQTUPA-UHFFFAOYSA-N	0	0	188.271	0.759	10	30		ACEERN
CCOC1=CC(=O)[C@H](C)O1	238253868	573021464	/nfs/dbraw/zinc/02/14/64/573021464.db2.gz	KKTHJNPTERERJC-YFKPBYRVSA-N	0	0	142.154	0.852	10	30		ACEERN
CC1=C[C@H](O)[C@@H]2C(=O)C=CC(=O)[C@@H]2C1	238254305	573023568	/nfs/dbraw/zinc/02/35/68/573023568.db2.gz	SKPNLUHTDPYWPF-SWPVVBRQSA-N	0	0	192.214	0.638	10	30		ACEERN
COC(=O)N1CC[C@@H](C#N)[C@H](F)C1	257924774	573023639	/nfs/dbraw/zinc/02/36/39/573023639.db2.gz	RYPJVWINRJASHG-NKWVEPMBSA-N	0	0	186.186	0.936	10	30		ACEERN
CCN(C[C@@H](C)O)C(=O)CCC=O	308482984	573023647	/nfs/dbraw/zinc/02/36/47/573023647.db2.gz	NYECYRNRCKQJPE-MRVPVSSYSA-N	0	0	187.239	0.195	10	30		ACEERN
C#CCONC(=O)NCC(F)(F)F	308484987	573023659	/nfs/dbraw/zinc/02/36/59/573023659.db2.gz	OTOKKYLSPVLWKB-UHFFFAOYSA-N	0	0	196.128	0.413	10	30		ACEERN
CC1=CC(=O)CCN1C	113684638	573024687	/nfs/dbraw/zinc/02/46/87/573024687.db2.gz	TTYWSYZQUNAJIB-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
CCN[C@@H]1Nc2c(C#N)cnn2S1	238255623	573024835	/nfs/dbraw/zinc/02/48/35/573024835.db2.gz	AVTLJRDLGHYDMK-SSDOTTSWSA-N	0	0	195.251	0.570	10	30		ACEERN
Cn1nc(C#N)c2c1CCOC2	258526627	573027651	/nfs/dbraw/zinc/02/76/51/573027651.db2.gz	MZGOEFKEPAVZAF-UHFFFAOYSA-N	0	0	163.180	0.364	10	30		ACEERN
N#CC1(C(=O)Nc2cc[nH]c2)COC1	258788209	573591405	/nfs/dbraw/zinc/59/14/05/573591405.db2.gz	NSQOUJBOAFTITH-UHFFFAOYSA-N	0	0	191.190	0.493	10	30		ACEERN
N#CC(=O)N1CCCC1	258810437	573591415	/nfs/dbraw/zinc/59/14/15/573591415.db2.gz	UFYPCARKCDROMX-UHFFFAOYSA-N	0	0	124.143	0.132	10	30		ACEERN
COc1c[nH]cc1[C@@H](N)CC#N	238442971	573591418	/nfs/dbraw/zinc/59/14/18/573591418.db2.gz	LLCWFLLGDPNBMY-ZETCQYMHSA-N	0	0	165.196	0.937	10	30		ACEERN
COC[C@@H](C#N)Sc1nnc(C)[nH]1	308478785	573024998	/nfs/dbraw/zinc/02/49/98/573024998.db2.gz	MRVOMBYLAKDPQF-ZCFIWIBFSA-N	0	0	198.251	0.744	10	30		ACEERN
N#CCSCC(=O)NN1CCCC1	308228632	573025065	/nfs/dbraw/zinc/02/50/65/573025065.db2.gz	NWXAMZSVCHUOQB-UHFFFAOYSA-N	0	0	199.279	0.370	10	30		ACEERN
C[C@@H](C#N)OCCn1ccc(N)n1	379349964	573026944	/nfs/dbraw/zinc/02/69/44/573026944.db2.gz	RCQROJWQINEFGJ-ZETCQYMHSA-N	0	0	180.211	0.224	10	30		ACEERN
Cc1ncn(-c2ccn(C)n2)c1C#N	82391829	573027353	/nfs/dbraw/zinc/02/73/53/573027353.db2.gz	YDVQQGHFKMFHPS-UHFFFAOYSA-N	0	0	187.206	0.786	10	30		ACEERN
N#Cc1cnc(-c2cc[nH]c2)nc1N	259315143	573027507	/nfs/dbraw/zinc/02/75/07/573027507.db2.gz	OABPYZWXOJSHCH-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
COC(=O)Cc1cc(C#N)cc(C)n1	307003251	573028622	/nfs/dbraw/zinc/02/86/22/573028622.db2.gz	ITPHVKIQMDCMAU-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
CCN/C(=N/O)c1ccncc1	238248218	573028632	/nfs/dbraw/zinc/02/86/32/573028632.db2.gz	ZCADQAXWCZVISW-UHFFFAOYSA-N	0	0	165.196	0.827	10	30		ACEERN
CCNC(=O)NC(=O)[C@H](C#N)C(C)C	113788031	573028658	/nfs/dbraw/zinc/02/86/58/573028658.db2.gz	KTSGCOISFMKVHC-SSDOTTSWSA-N	0	0	197.238	0.628	10	30		ACEERN
C=C1N(O)C(=O)NC1(C)C	238256405	573028743	/nfs/dbraw/zinc/02/87/43/573028743.db2.gz	WFWSWJORJWJSPH-UHFFFAOYSA-N	0	0	142.158	0.693	10	30		ACEERN
C[C@H](C(=O)N(C)C)n1cc(C#N)cn1	306205310	573028841	/nfs/dbraw/zinc/02/88/41/573028841.db2.gz	OORSVLFULUJVTQ-SSDOTTSWSA-N	0	0	192.222	0.404	10	30		ACEERN
CCC[C@](C)(O)C#CCO	238256661	573028957	/nfs/dbraw/zinc/02/89/57/573028957.db2.gz	XAYJRVLEEWDCSP-QMMMGPOBSA-N	0	0	142.198	0.533	10	30		ACEERN
CC1=CC(=O)[C@]2(CO2)C1	238256275	573028961	/nfs/dbraw/zinc/02/89/61/573028961.db2.gz	WOPKZBPSDXCYBE-SSDOTTSWSA-N	0	0	124.139	0.675	10	30		ACEERN
C#Cc1ccnc(C(=O)NCC)c1	238256527	573029013	/nfs/dbraw/zinc/02/90/13/573029013.db2.gz	DEPDFWAOACPHGD-UHFFFAOYSA-N	0	0	174.203	0.813	10	30		ACEERN
CC[C@H]1COS(=O)(=O)O1	113786230	573029047	/nfs/dbraw/zinc/02/90/47/573029047.db2.gz	LHSIBZSEORSTMG-BYPYZUCNSA-N	0	0	152.171	0.057	10	30		ACEERN
Cn1ccc(/C=N\O)c1	113756114	573029060	/nfs/dbraw/zinc/02/90/60/573029060.db2.gz	OAUPGHZUNCZEKG-DAXSKMNVSA-N	0	0	124.143	0.833	10	30		ACEERN
C=CCO[C@@H](C)C(=O)NCCC#N	308229976	573029888	/nfs/dbraw/zinc/02/98/88/573029888.db2.gz	GEDVZPCTQSDOLK-QMMMGPOBSA-N	0	0	182.223	0.607	10	30		ACEERN
C[C@H](O)CCCNC(=O)CCC=O	308230479	573029903	/nfs/dbraw/zinc/02/99/03/573029903.db2.gz	GJLZGWCHHOVYPX-QMMMGPOBSA-N	0	0	187.239	0.243	10	30		ACEERN
C=CCNOC(=O)CCC(C)(C)O	308230046	573029910	/nfs/dbraw/zinc/02/99/10/573029910.db2.gz	GGENLFWTCANXDB-UHFFFAOYSA-N	0	0	187.239	0.771	10	30		ACEERN
C[C@H](C=O)[C@H](O)c1ccncc1	238443689	573592098	/nfs/dbraw/zinc/59/20/98/573592098.db2.gz	SLNGEMACXZSORY-APPZFPTMSA-N	0	0	165.192	0.950	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@]1(C)C[C@H]1F	717502111	573592099	/nfs/dbraw/zinc/59/20/99/573592099.db2.gz	XZXXXHVPAFDNGS-ZXFLCMHBSA-N	0	0	187.214	0.398	10	30		ACEERN
COC(=Nc1ocnc1C#N)OC	104580259	573030317	/nfs/dbraw/zinc/03/03/17/573030317.db2.gz	XUWPXOMDDZIFFC-UHFFFAOYSA-N	0	0	181.151	0.827	10	30		ACEERN
Cc1cc(/C(N)=N/O)ccc1CO	113770847	573030385	/nfs/dbraw/zinc/03/03/85/573030385.db2.gz	JKANLJKNVKKUGM-UHFFFAOYSA-N	0	0	180.207	0.582	10	30		ACEERN
C=C1C(=O)NC1(C)C	238256043	573031641	/nfs/dbraw/zinc/03/16/41/573031641.db2.gz	UDELQOAHBVWUKB-UHFFFAOYSA-N	0	0	111.144	0.451	10	30		ACEERN
C#C[C@@H](NC(=O)[C@H](O)CC)C(C)C	308235851	573031651	/nfs/dbraw/zinc/03/16/51/573031651.db2.gz	QTOOVICSXPXHCW-RKDXNWHRSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CCCCN1C(=O)NC(C)(C)[C@H]1O	238256337	573031680	/nfs/dbraw/zinc/03/16/80/573031680.db2.gz	DMTHVKSNXNFAQK-MRVPVSSYSA-N	0	0	196.250	0.522	10	30		ACEERN
CCN/C(=N/O)c1ccccn1	238248204	573031772	/nfs/dbraw/zinc/03/17/72/573031772.db2.gz	CAAJNQHDGMFQEQ-UHFFFAOYSA-N	0	0	165.196	0.827	10	30		ACEERN
N#C[C@@H]1C[C@H](c2cnsn2)CCN1	259519031	573592020	/nfs/dbraw/zinc/59/20/20/573592020.db2.gz	ARXXZXLNUVWIOM-RQJHMYQMSA-N	0	0	194.263	0.897	10	30		ACEERN
c1cnc(SC[C@@H]2CO2)cn1	82433304	573035114	/nfs/dbraw/zinc/03/51/14/573035114.db2.gz	VACCMJXPLPCIHY-LURJTMIESA-N	0	0	168.221	0.968	10	30		ACEERN
N#CC1=C(O)C=C2CC[C@@H](O)[C@@H]21	224816315	573039549	/nfs/dbraw/zinc/03/95/49/573039549.db2.gz	CXGWIHZNVPBMIH-BHNWBGBOSA-N	0	0	163.176	0.406	10	30		ACEERN
C=CCc1cnc(N)cn1	104587394	573039562	/nfs/dbraw/zinc/03/95/62/573039562.db2.gz	GKBBAKRTWRPRJL-UHFFFAOYSA-N	0	0	135.170	0.787	10	30		ACEERN
C[C@@H]1CC(=O)N[C@@H]1C#N	75521032	573592079	/nfs/dbraw/zinc/59/20/79/573592079.db2.gz	IMPDOBPJSRMLOG-RFZPGFLSSA-N	0	0	124.143	0.035	10	30		ACEERN
O=C1C=CCN=C1	114054048	573051833	/nfs/dbraw/zinc/05/18/33/573051833.db2.gz	LFKQAJAEPPQNRV-UHFFFAOYSA-N	0	0	95.101	0.196	10	30		ACEERN
C[C@@H](C#CCO)OC(=O)C(C)(C)C	238455366	573593868	/nfs/dbraw/zinc/59/38/68/573593868.db2.gz	SFKAPVLBVNJIJG-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
CC1(C)CC(=O)N(CC#N)C1=O	83685942	573593907	/nfs/dbraw/zinc/59/39/07/573593907.db2.gz	WSLANOXEQGHQKA-UHFFFAOYSA-N	0	0	166.180	0.295	10	30		ACEERN
C#CCOCCC(=O)N[C@H]1C[C@H]1C	308249552	573051138	/nfs/dbraw/zinc/05/11/38/573051138.db2.gz	AJMMCBXWWHNUAT-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
COC(=O)c1ncc(C#N)n1C	257938196	573051311	/nfs/dbraw/zinc/05/13/11/573051311.db2.gz	CRKVBLHRBIFYIG-UHFFFAOYSA-N	0	0	165.152	0.078	10	30		ACEERN
C[C@](N)(C#N)CO[C@@H]1CCOC1	82455229	573051630	/nfs/dbraw/zinc/05/16/30/573051630.db2.gz	XLMHFLKVRMALFI-SFYZADRCSA-N	0	0	170.212	0.033	10	30		ACEERN
N#C[C@@H](C(N)=O)C1CC1	104593282	573051647	/nfs/dbraw/zinc/05/16/47/573051647.db2.gz	MJBHJONQXZFWHB-RXMQYKEDSA-N	0	0	124.143	0.021	10	30		ACEERN
Cc1nc(SC[C@@]2(C)CO2)n[nH]1	85502126	573051689	/nfs/dbraw/zinc/05/16/89/573051689.db2.gz	GTDMSFPFGOVUPH-SSDOTTSWSA-N	0	0	185.252	0.994	10	30		ACEERN
CC1(C)N[C@H](/C=N/O)CO1	238260299	573051708	/nfs/dbraw/zinc/05/17/08/573051708.db2.gz	OBFQHOJCOPYDSC-ORBGIKNASA-N	0	0	144.174	0.171	10	30		ACEERN
N#Cc1cc(C[NH3+])cc(F)c1[O-]	257938065	573051770	/nfs/dbraw/zinc/05/17/70/573051770.db2.gz	COULWJCKGRTQMA-UHFFFAOYSA-N	0	0	166.155	0.862	10	30		ACEERN
C=C1C=CC(N)=C[C@@H]1O	104600051	573058324	/nfs/dbraw/zinc/05/83/24/573058324.db2.gz	XMPWKMNCWHVBMP-ZETCQYMHSA-N	0	0	123.155	0.316	10	30		ACEERN
C#CCONCc1cnc(OC)s1	308487641	573058376	/nfs/dbraw/zinc/05/83/76/573058376.db2.gz	PUTZOQGWPZPTMZ-UHFFFAOYSA-N	0	0	198.247	0.806	10	30		ACEERN
C[C@@]1(C#N)N=NNC1=N	75520579	573593916	/nfs/dbraw/zinc/59/39/16/573593916.db2.gz	BQCYCTSXAKQDRU-BYPYZUCNSA-N	0	0	123.119	0.007	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)Nc1ncc[nH]1	82457908	573057851	/nfs/dbraw/zinc/05/78/51/573057851.db2.gz	MZYUYAJKOZACNN-SSDOTTSWSA-N	0	0	192.222	0.566	10	30		ACEERN
CC(=O)OC[C@H](C)C#N	114153699	573057985	/nfs/dbraw/zinc/05/79/85/573057985.db2.gz	DXFLBWQIMIAMBU-RXMQYKEDSA-N	0	0	127.143	0.709	10	30		ACEERN
COC[C@@H](C)Oc1ncncc1C#N	308487946	573057991	/nfs/dbraw/zinc/05/79/91/573057991.db2.gz	NTEJNPXYZYNHAX-SSDOTTSWSA-N	0	0	193.206	0.762	10	30		ACEERN
CCOC(C)=Nc1nc[nH]n1	238274073	573058028	/nfs/dbraw/zinc/05/80/28/573058028.db2.gz	LQVDRWQSPKBHER-WEVVVXLNSA-N	0	0	154.173	0.891	10	30		ACEERN
C/C=C/CN1CCO[C@@H](C#N)C1	82474165	573058143	/nfs/dbraw/zinc/05/81/43/573058143.db2.gz	QLHLGMHSSOIHLX-HPOULIHZSA-N	0	0	166.224	0.787	10	30		ACEERN
C=CC(=C)[C@@H](N)C(=O)OC	104599143	573058193	/nfs/dbraw/zinc/05/81/93/573058193.db2.gz	JIQFSTIXEIKOMK-ZCFIWIBFSA-N	0	0	141.170	0.229	10	30		ACEERN
CC(C)(C)[C@H](C#N)C(N)=O	104598914	573058260	/nfs/dbraw/zinc/05/82/60/573058260.db2.gz	KBLWOCLIXKSHGJ-RXMQYKEDSA-N	0	0	140.186	0.658	10	30		ACEERN
C#C[C@H](COC)NCc1cncnc1	308632704	573595118	/nfs/dbraw/zinc/59/51/18/573595118.db2.gz	ZQSBGHZTZWFVCL-SNVBAGLBSA-N	0	0	191.234	0.214	10	30		ACEERN
CC[C@H](C#N)[C@@H](C)O	75518525	573595181	/nfs/dbraw/zinc/59/51/81/573595181.db2.gz	MKLDCYVWGCYGDL-PHDIDXHHSA-N	0	0	113.160	0.917	10	30		ACEERN
NC(=O)CNN=Cc1ccccc1	308405716	573595219	/nfs/dbraw/zinc/59/52/19/573595219.db2.gz	LRRCTGBFHODQAP-UHFFFAOYSA-N	0	0	177.207	0.095	10	30		ACEERN
C[C@@H]1C[C@H](O)[C@@H](CC=O)[C@@H]1C=O	238455848	573595224	/nfs/dbraw/zinc/59/52/24/573595224.db2.gz	DRRYBBROGGBZPQ-XAVMHZPKSA-N	0	0	170.208	0.407	10	30		ACEERN
CC[C@@H](O)C#CC#CN(C)C	238264680	573062979	/nfs/dbraw/zinc/06/29/79/573062979.db2.gz	CHYAYMPCWAXNGT-SECBINFHSA-N	0	0	151.209	0.283	10	30		ACEERN
C=C(C(C)=O)[C@@H](O)[C@H](C)OCOC	308241873	573062985	/nfs/dbraw/zinc/06/29/85/573062985.db2.gz	YZVURFWBFZUFGT-DTWKUNHWSA-N	0	0	188.223	0.502	10	30		ACEERN
CC(C)=CC[C@@H]1O[C@@H]1[C@H]1O[C@@H]1CO	308243135	573063005	/nfs/dbraw/zinc/06/30/05/573063005.db2.gz	ZXWLNEQLNZUFMV-JXUBOQSCSA-N	0	0	184.235	0.870	10	30		ACEERN
C[C@H](C#N)N1CCNC(=O)C1(C)C	82475385	573063071	/nfs/dbraw/zinc/06/30/71/573063071.db2.gz	ZQKXHCCDHWZTPD-SSDOTTSWSA-N	0	0	181.239	0.109	10	30		ACEERN
C#CCON[C@@H](C)C(=O)NCC(C)C	308492704	573063153	/nfs/dbraw/zinc/06/31/53/573063153.db2.gz	AMEXMDLXCBBRGV-VIFPVBQESA-N	0	0	198.266	0.302	10	30		ACEERN
C=CCCCCN1C[C@H](O)CC1=O	308242274	573063170	/nfs/dbraw/zinc/06/31/70/573063170.db2.gz	ZHKFZNJGUPETAO-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
CC[C@@H](O)C#C[C@@](C)(O)C(C)(C)O	238264986	573063175	/nfs/dbraw/zinc/06/31/75/573063175.db2.gz	XHJPQUZUCLQCGP-PSASIEDQSA-N	0	0	186.251	0.283	10	30		ACEERN
CCOC(=O)N(C)CC=O	238263832	573063197	/nfs/dbraw/zinc/06/31/97/573063197.db2.gz	CXFZXUQYIHMZRD-UHFFFAOYSA-N	0	0	145.158	0.274	10	30		ACEERN
CCC[C@H](O)[C@@]1(S)CCOC1=O	238264198	573063305	/nfs/dbraw/zinc/06/33/05/573063305.db2.gz	ANHHILRGYGSMLV-XPUUQOCRSA-N	0	0	190.264	0.763	10	30		ACEERN
CC(C)(C)N/C=N/O	104606505	573063310	/nfs/dbraw/zinc/06/33/10/573063310.db2.gz	GYWNFNJIRLXDHS-UHFFFAOYSA-N	0	0	116.164	0.792	10	30		ACEERN
CC[C@H]1C(=O)NCCN1[C@@H](C)C#N	82476660	573063332	/nfs/dbraw/zinc/06/33/32/573063332.db2.gz	ZMELZNRAIJCCMK-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
CCNC(=S)n1ncc(C#N)c1N	238264617	573063363	/nfs/dbraw/zinc/06/33/63/573063363.db2.gz	WJDNYLJOUHOZJD-UHFFFAOYSA-N	0	0	195.251	0.079	10	30		ACEERN
COC(=O)c1cc(C#N)ncc1O	307015373	573063444	/nfs/dbraw/zinc/06/34/44/573063444.db2.gz	UFFRJOKWCBRJFL-UHFFFAOYSA-N	0	0	178.147	0.445	10	30		ACEERN
CC[C@H]1C(=O)NCCN1C[C@@H](C)C#N	82476668	573063455	/nfs/dbraw/zinc/06/34/55/573063455.db2.gz	NUBGEIPHKALYER-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
COC(=O)[C@H](C)[C@@H](O)CC[C@H]1CO1	308243146	573063493	/nfs/dbraw/zinc/06/34/93/573063493.db2.gz	ZYVKSHMOKCUHLA-CSMHCCOUSA-N	0	0	188.223	0.335	10	30		ACEERN
C#CC[N@H+]1CC[C@](COC)(C(=O)[O-])C1	308488550	573068184	/nfs/dbraw/zinc/06/81/84/573068184.db2.gz	PJLGPXBHJVOKDC-JTQLQIEISA-N	0	0	197.234	0.043	10	30		ACEERN
N#CC1(c2nnns2)CCC1	259524145	573595265	/nfs/dbraw/zinc/59/52/65/573595265.db2.gz	RSIJXRZUZBANHW-UHFFFAOYSA-N	0	0	166.209	0.878	10	30		ACEERN
CC#CCNC(=O)N[C@H](C)CCO	308250806	573081308	/nfs/dbraw/zinc/08/13/08/573081308.db2.gz	FKYSWSOUJWLSBP-MRVPVSSYSA-N	0	0	184.239	0.080	10	30		ACEERN
CC[C@@H](C#N)N[C@@H]1CCC(=O)NC1	82515564	573081345	/nfs/dbraw/zinc/08/13/45/573081345.db2.gz	HTBGGTLJLOBFMW-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)[C@@H]1CCO1	308251484	573081366	/nfs/dbraw/zinc/08/13/66/573081366.db2.gz	HOMKIIFATNQUKN-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
Cc1nc2c(C#N)noc2c(=O)[nH]1	259321184	573069222	/nfs/dbraw/zinc/06/92/22/573069222.db2.gz	CYLCTFIIVMOMDI-UHFFFAOYSA-N	0	0	176.135	0.504	10	30		ACEERN
CC=NN1CCNC1=O	104612354	573072139	/nfs/dbraw/zinc/07/21/39/573072139.db2.gz	BHOQKLFVLUOCRJ-FARCUNLSSA-N	0	0	127.147	0.017	10	30		ACEERN
C=C[C@@H]1NC(=O)N[C@H]1C=C	104612972	573072151	/nfs/dbraw/zinc/07/21/51/573072151.db2.gz	QRDGOLLYJREZLT-WDSKDSINSA-N	0	0	138.170	0.408	10	30		ACEERN
CO[C@H](C)CCNC(=O)CCC=O	308488903	573072300	/nfs/dbraw/zinc/07/23/00/573072300.db2.gz	QIOJGQZFGFGDSS-MRVPVSSYSA-N	0	0	187.239	0.507	10	30		ACEERN
N#Cc1ccnnc1N1CCCCN1	306860407	573072315	/nfs/dbraw/zinc/07/23/15/573072315.db2.gz	GBYHIIGDMFYDBN-UHFFFAOYSA-N	0	0	189.222	0.453	10	30		ACEERN
CON(CCO)C(=O)CCCC#N	308250628	573072327	/nfs/dbraw/zinc/07/23/27/573072327.db2.gz	BDLQGLMLPAOFML-UHFFFAOYSA-N	0	0	186.211	0.063	10	30		ACEERN
C[C@H](NCC#N)[C@@H](C)n1cccn1	308251035	573081407	/nfs/dbraw/zinc/08/14/07/573081407.db2.gz	HIJTZGZHNFMDGX-DTWKUNHWSA-N	0	0	178.239	0.946	10	30		ACEERN
N/C(COc1ccccc1CO)=N\O	82505671	573081414	/nfs/dbraw/zinc/08/14/14/573081414.db2.gz	YGIBDFNVODUFOK-UHFFFAOYSA-N	0	0	196.206	0.304	10	30		ACEERN
C[C@H](NCC#N)[C@H](C)n1cccn1	308251043	573080237	/nfs/dbraw/zinc/08/02/37/573080237.db2.gz	HIJTZGZHNFMDGX-IUCAKERBSA-N	0	0	178.239	0.946	10	30		ACEERN
C=C1CNC(=S)NC1	104618487	573081099	/nfs/dbraw/zinc/08/10/99/573081099.db2.gz	UWSICWSGAUILET-UHFFFAOYSA-N	0	0	128.200	0.020	10	30		ACEERN
N#CCOC(=O)c1ccc(N)cn1	88138065	573081107	/nfs/dbraw/zinc/08/11/07/573081107.db2.gz	HUFVQAVJWXGGRV-UHFFFAOYSA-N	0	0	177.163	0.344	10	30		ACEERN
O=C1C=C[C@]23C[C@H]2CNC3=C1	104616505	573081151	/nfs/dbraw/zinc/08/11/51/573081151.db2.gz	UJQIRZIVHPRUFZ-RCOVLWMOSA-N	0	0	147.177	0.619	10	30		ACEERN
CON=Cc1cc(CN(C)C)on1	308491469	573081155	/nfs/dbraw/zinc/08/11/55/573081155.db2.gz	RKOGGDWKUDZOFF-UHFFFAOYSA-N	0	0	183.211	0.717	10	30		ACEERN
NC(=S)N/N=C/c1cc[nH]c1	85580242	573081158	/nfs/dbraw/zinc/08/11/58/573081158.db2.gz	HMXNZTLBPUXCTJ-RUDMXATFSA-N	0	0	168.225	0.182	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@H]1CC[C@@H](C)O1	88141298	573087983	/nfs/dbraw/zinc/08/79/83/573087983.db2.gz	BWAXPKPBEZNMFB-DJLDLDEBSA-N	0	0	196.250	0.924	10	30		ACEERN
C=N[C@H](C(=O)NC)C(C)C	104624349	573088008	/nfs/dbraw/zinc/08/80/08/573088008.db2.gz	PHKFCNRNNYOJBH-LURJTMIESA-N	0	0	142.202	0.458	10	30		ACEERN
C#CCCCCCNC=O	104626614	573088186	/nfs/dbraw/zinc/08/81/86/573088186.db2.gz	SNJOMDYMBCUNKU-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
CC[C@H]1N=C(NC#N)O[C@@H]1C	238273433	573088206	/nfs/dbraw/zinc/08/82/06/573088206.db2.gz	HVEMXVRPEHYYER-PHDIDXHHSA-N	0	0	153.185	0.610	10	30		ACEERN
C[C@H](O)CCCC(=O)O[C@H](C)C#N	308258886	573088225	/nfs/dbraw/zinc/08/82/25/573088225.db2.gz	MKRNNWNOUJPKQM-JGVFFNPUSA-N	0	0	185.223	0.993	10	30		ACEERN
CCn1ccc(/C=N/NC(N)=S)c1	85607066	573088226	/nfs/dbraw/zinc/08/82/26/573088226.db2.gz	PRODSZSNBMEFKU-BJMVGYQFSA-N	0	0	196.279	0.675	10	30		ACEERN
CC[C@@H](O)O[C@@H](C)CC=O	238273469	573088232	/nfs/dbraw/zinc/08/82/32/573088232.db2.gz	JBNPNCAXZFJUFL-BQBZGAKWSA-N	0	0	146.186	0.709	10	30		ACEERN
C#CCC[C@@H](C)C(N)=O	224832344	573088299	/nfs/dbraw/zinc/08/82/99/573088299.db2.gz	LQCYSYYMGLIQRG-ZCFIWIBFSA-N	0	0	125.171	0.521	10	30		ACEERN
CC[C@@]1(C)O[C@H]1C=O	238273632	573088440	/nfs/dbraw/zinc/08/84/40/573088440.db2.gz	NUPUMUPLSAQVNT-NTSWFWBYSA-N	0	0	114.144	0.753	10	30		ACEERN
CCOC#CC[C@@H](C)O	238273305	573091081	/nfs/dbraw/zinc/09/10/81/573091081.db2.gz	FQTDWAGCFOSPPY-SSDOTTSWSA-N	0	0	128.171	0.755	10	30		ACEERN
COC(=O)[C@H](F)CN(C)CCC#N	308259360	573091087	/nfs/dbraw/zinc/09/10/87/573091087.db2.gz	LPXKIHPYIFSZQM-SSDOTTSWSA-N	0	0	188.202	0.343	10	30		ACEERN
CN(CC=O)C(=O)CC1CCC1	714628034	573091093	/nfs/dbraw/zinc/09/10/93/573091093.db2.gz	OSQFVCYJOXHPFJ-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
C#C[C@@H]1C=CNC(Cl)=N1	104625403	573091156	/nfs/dbraw/zinc/09/11/56/573091156.db2.gz	IMWGYTYWNUFQAJ-RXMQYKEDSA-N	0	0	140.573	0.700	10	30		ACEERN
COC[C@H](C#N)NC(=O)C1=CCC1	308259699	573091164	/nfs/dbraw/zinc/09/11/64/573091164.db2.gz	LTODGVOMMNZAPC-QMMMGPOBSA-N	0	0	180.207	0.361	10	30		ACEERN
C[C@@H](C#N)NS(=O)(=O)C(C)(C)C	82527366	573091196	/nfs/dbraw/zinc/09/11/96/573091196.db2.gz	BYJADVWABASLOJ-LURJTMIESA-N	0	0	190.268	0.616	10	30		ACEERN
c1cc(SC[C@H]2CO2)ncn1	82535529	573091204	/nfs/dbraw/zinc/09/12/04/573091204.db2.gz	CJFFQWWTSGTRSP-ZCFIWIBFSA-N	0	0	168.221	0.968	10	30		ACEERN
C[C@]1(CC#N)NCCS1	104625168	573091221	/nfs/dbraw/zinc/09/12/21/573091221.db2.gz	ZNRSUCYZTRVULR-LURJTMIESA-N	0	0	142.227	0.953	10	30		ACEERN
C=CC(=C)[C@@H]1CC(=O)N1	104625154	573091274	/nfs/dbraw/zinc/09/12/74/573091274.db2.gz	FFWBVQUZHFLQFZ-LURJTMIESA-N	0	0	123.155	0.617	10	30		ACEERN
CCOC(=O)NC[C@H]1CO1	104625445	573091293	/nfs/dbraw/zinc/09/12/93/573091293.db2.gz	AYBUVZZNQPZMCD-YFKPBYRVSA-N	0	0	145.158	0.131	10	30		ACEERN
C#CCC(CC#C)NC(=S)NCC	308500344	573091338	/nfs/dbraw/zinc/09/13/38/573091338.db2.gz	WKGLHLPCFVTSLF-UHFFFAOYSA-N	0	0	194.303	0.886	10	30		ACEERN
C[C@@H]1CC[C@]1(C#N)S(C)(=O)=O	85629935	573091361	/nfs/dbraw/zinc/09/13/61/573091361.db2.gz	ATGNDWHCXFDRQF-RNFRBKRXSA-N	0	0	173.237	0.723	10	30		ACEERN
C/C=C(\C)C(=O)N[C@H](C#N)COC	308259384	573091393	/nfs/dbraw/zinc/09/13/93/573091393.db2.gz	LRDYIRXNOOBMNS-RXLGXGPVSA-N	0	0	182.223	0.607	10	30		ACEERN
NC(=O)[C@H]1CC=CC(=O)C1	104639005	573103370	/nfs/dbraw/zinc/10/33/70/573103370.db2.gz	KBMXVFIWGNICMS-YFKPBYRVSA-N	0	0	139.154	0.007	10	30		ACEERN
C#CCCCC(=O)N[C@H](C)[C@H](C)O	308262291	573103453	/nfs/dbraw/zinc/10/34/53/573103453.db2.gz	NWSPHGBYYSOZRU-BDAKNGLRSA-N	0	0	183.251	0.675	10	30		ACEERN
C[C@]1(C#N)CCCNC1=O	104631957	573092587	/nfs/dbraw/zinc/09/25/87/573092587.db2.gz	HFGLYPZJPDGTDF-SSDOTTSWSA-N	0	0	138.170	0.426	10	30		ACEERN
CC[C@@]1(C)O[C@@H]1C=O	238273353	573092607	/nfs/dbraw/zinc/09/26/07/573092607.db2.gz	NUPUMUPLSAQVNT-PHDIDXHHSA-N	0	0	114.144	0.753	10	30		ACEERN
C=C(OCC)[C@@H]1NCCN1C	238275671	573092628	/nfs/dbraw/zinc/09/26/28/573092628.db2.gz	QXBJBNLDFLQPJO-MRVPVSSYSA-N	0	0	156.229	0.398	10	30		ACEERN
CN(CCC#N)c1nnc(CO)s1	308259947	573092638	/nfs/dbraw/zinc/09/26/38/573092638.db2.gz	MBYGNBZFMVDOQL-UHFFFAOYSA-N	0	0	198.251	0.380	10	30		ACEERN
C#CCOCCNc1cccnn1	308259822	573092716	/nfs/dbraw/zinc/09/27/16/573092716.db2.gz	LXARSPIPBHVUJT-UHFFFAOYSA-N	0	0	177.207	0.538	10	30		ACEERN
COC1=CC(=O)CCCN1	104629765	573092750	/nfs/dbraw/zinc/09/27/50/573092750.db2.gz	JMQBGSDGUBRLHX-UHFFFAOYSA-N	0	0	141.170	0.427	10	30		ACEERN
C=C(C)[C@H]1C(=O)NC[C@H]1C	104631441	573092767	/nfs/dbraw/zinc/09/27/67/573092767.db2.gz	ZWZBDZOHMQOQMD-RNFRBKRXSA-N	0	0	139.198	0.945	10	30		ACEERN
O=CNc1ccccc1C=NOC=O	308258634	573092898	/nfs/dbraw/zinc/09/28/98/573092898.db2.gz	CBLLJABOCDUGRO-UHFFFAOYSA-N	0	0	192.174	0.762	10	30		ACEERN
COc1cccc(C=NC(N)=O)c1O	308259405	573092967	/nfs/dbraw/zinc/09/29/67/573092967.db2.gz	YPKGZYSWGDDWOQ-UHFFFAOYSA-N	0	0	194.190	0.898	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)N[C@H]1CC1(C)C	128643008	573094218	/nfs/dbraw/zinc/09/42/18/573094218.db2.gz	LUEPHGQQEHBDPW-SFYZADRCSA-N	0	0	182.267	0.805	10	30		ACEERN
C[C@H](C#N)NCC1CCOCC1	82544515	573095775	/nfs/dbraw/zinc/09/57/75/573095775.db2.gz	YIHQYWBDYYBSJN-MRVPVSSYSA-N	0	0	168.240	0.915	10	30		ACEERN
C=C[C@H](C)OC(=O)C1(C(N)=O)CC1	308256952	573103047	/nfs/dbraw/zinc/10/30/47/573103047.db2.gz	LEFFOMXCYYRITR-LURJTMIESA-N	0	0	183.207	0.370	10	30		ACEERN
COC(=O)/C=C/C=C\C(C)=O	114653001	573103191	/nfs/dbraw/zinc/10/31/91/573103191.db2.gz	SZJUMILTEPAIIA-CIIODKQPSA-N	0	0	154.165	0.861	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@@H]1c1ccco1	77266850	573103266	/nfs/dbraw/zinc/10/32/66/573103266.db2.gz	VMIGXZNHQVVIFU-FSPLSTOPSA-N	0	0	178.147	0.953	10	30		ACEERN
CC[C@H](C)C1=CC(N)=CC(=O)C1=O	238279092	573103282	/nfs/dbraw/zinc/10/32/82/573103282.db2.gz	GSLPMTCXWMFFQF-LURJTMIESA-N	0	0	179.219	0.953	10	30		ACEERN
C=C1C(=O)C=C[C@]1(O)CC	238278880	573103341	/nfs/dbraw/zinc/10/33/41/573103341.db2.gz	HSLWZEHUCGXIPI-MRVPVSSYSA-N	0	0	138.166	0.823	10	30		ACEERN
COC[C@@H](C)NC(=O)CS	88225561	573106955	/nfs/dbraw/zinc/10/69/55/573106955.db2.gz	VZMZHOMFGHOZAJ-RXMQYKEDSA-N	0	0	163.242	0.067	10	30		ACEERN
CCC[C@@H]1O[C@@H](O)C=CC1=O	238279575	573106986	/nfs/dbraw/zinc/10/69/86/573106986.db2.gz	MWVHKARYHPMRNQ-JGVFFNPUSA-N	0	0	156.181	0.629	10	30		ACEERN
C=CC[C@@H](NN)[C@H]1CSCCO1	128750758	573121478	/nfs/dbraw/zinc/12/14/78/573121478.db2.gz	DYFCHWXRPVLCKA-HTQZYQBOSA-N	0	0	188.296	0.526	10	30		ACEERN
CNC(=O)[C@H]1CCCN1[C@@H](C)CC#N	88442186	573121486	/nfs/dbraw/zinc/12/14/86/573121486.db2.gz	ULULLALYJQIGCU-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CN[C@H](C#N)CCN1CC[C@@H](F)C1	689881327	573114904	/nfs/dbraw/zinc/11/49/04/573114904.db2.gz	CLKRFFLPADYBPE-BDAKNGLRSA-N	0	0	185.246	0.532	10	30		ACEERN
NC(=O)/N=C/N1CCCC1	104649590	573121522	/nfs/dbraw/zinc/12/15/22/573121522.db2.gz	FINNDAVBRDUHKF-VMPITWQZSA-N	0	0	141.174	0.189	10	30		ACEERN
CC[C@](C)(F)[C@@H](N)C#N	104644465	573114965	/nfs/dbraw/zinc/11/49/65/573114965.db2.gz	CTIRFTLVBOWCQC-WDSKDSINSA-N	0	0	130.166	0.975	10	30		ACEERN
CC(C)S/C(N)=N/O	104644450	573115013	/nfs/dbraw/zinc/11/50/13/573115013.db2.gz	RWIROAXBIXOXFP-UHFFFAOYSA-N	0	0	134.204	0.832	10	30		ACEERN
CC(C)([NH3+])[C@@H](S)C(=O)[O-]	104650768	573121534	/nfs/dbraw/zinc/12/15/34/573121534.db2.gz	DJSARZANLAWLTP-VKHMYHEASA-N	0	0	149.215	0.107	10	30		ACEERN
C[C@@H](CC#N)N1CCCC1=O	88282638	573115017	/nfs/dbraw/zinc/11/50/17/573115017.db2.gz	FKGRQKSUQJMXPR-ZETCQYMHSA-N	0	0	152.197	0.911	10	30		ACEERN
CCn1nc(C#N)c2c1COC2	258530808	573115072	/nfs/dbraw/zinc/11/50/72/573115072.db2.gz	NILWSIYFVMTDQZ-UHFFFAOYSA-N	0	0	163.180	0.805	10	30		ACEERN
C#CCCC(=O)N1CC[C@](C)(O)C1	235710525	573115088	/nfs/dbraw/zinc/11/50/88/573115088.db2.gz	FHZIBZMXNDPPRF-JTQLQIEISA-N	0	0	181.235	0.383	10	30		ACEERN
CC[C@H](C#CC(C)=O)OC(C)=O	238286695	573115099	/nfs/dbraw/zinc/11/50/99/573115099.db2.gz	MGJNSHLIRFALMP-SECBINFHSA-N	0	0	168.192	0.921	10	30		ACEERN
CC[C@](C)(F)[C@H](N)C#N	104644459	573115214	/nfs/dbraw/zinc/11/52/14/573115214.db2.gz	CTIRFTLVBOWCQC-RITPCOANSA-N	0	0	130.166	0.975	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)C(C#N)C#N	88329561	573115452	/nfs/dbraw/zinc/11/54/52/573115452.db2.gz	SWXWACUFINWGDG-IYSWYEEDSA-N	0	0	148.165	0.875	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)C(C#N)C#N	88329559	573118564	/nfs/dbraw/zinc/11/85/64/573118564.db2.gz	SWXWACUFINWGDG-FSPLSTOPSA-N	0	0	148.165	0.875	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CN1CCC1	308267902	573119304	/nfs/dbraw/zinc/11/93/04/573119304.db2.gz	QPEBSHJAQYWOCL-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
N#CCCNCC(=O)NC1CCCC1	308502244	573119310	/nfs/dbraw/zinc/11/93/10/573119310.db2.gz	AQEIHAUHWKNEPD-UHFFFAOYSA-N	0	0	195.266	0.548	10	30		ACEERN
O=CCN1CCc2cccnc21	258234855	573121442	/nfs/dbraw/zinc/12/14/42/573121442.db2.gz	ZARXZSNWKPRAPA-UHFFFAOYSA-N	0	0	162.192	0.643	10	30		ACEERN
C#C[C@H](COC)NC(=O)NC1CC1	308268986	573121455	/nfs/dbraw/zinc/12/14/55/573121455.db2.gz	QZXXEHDRGKHVSD-SSDOTTSWSA-N	0	0	182.223	0.096	10	30		ACEERN
C[C@H](O)CN(C)C(=O)C[C@H](C)C#N	308274412	573121462	/nfs/dbraw/zinc/12/14/62/573121462.db2.gz	UMTXTJRCOMWQCF-YUMQZZPRSA-N	0	0	184.239	0.375	10	30		ACEERN
COC(C)(C)C(=O)N(C)CC=O	714633060	573121469	/nfs/dbraw/zinc/12/14/69/573121469.db2.gz	SOERUXNRHZEYQT-UHFFFAOYSA-N	0	0	173.212	0.069	10	30		ACEERN
CCOC(=O)[C@]1(C#N)N[C@H]2C=C[C@@H]1C2	238283842	573135231	/nfs/dbraw/zinc/13/52/31/573135231.db2.gz	BDNPOXZTXMWJPR-KHQFGBGNSA-N	0	0	192.218	0.360	10	30		ACEERN
CC[C@]1(C#N)N=CNC1=N	75525193	573597924	/nfs/dbraw/zinc/59/79/24/573597924.db2.gz	QMVGSONAGUTBKW-ZCFIWIBFSA-N	0	0	136.158	0.058	10	30		ACEERN
CC[C@]1(O)C(=O)C[C@@H](C)C[C@@H]1C=O	238280850	573122278	/nfs/dbraw/zinc/12/22/78/573122278.db2.gz	BHYQAROJXUDCNS-QXFUBDJGSA-N	0	0	184.235	0.942	10	30		ACEERN
C[C@@H](CC#N)CCC(N)=O	104650837	573122365	/nfs/dbraw/zinc/12/23/65/573122365.db2.gz	HTWMQKSXNLLZIG-ZCFIWIBFSA-N	0	0	140.186	0.802	10	30		ACEERN
C=C(COC)[C@]1(O)CO[C@@H](C)C1	401816538	573128505	/nfs/dbraw/zinc/12/85/05/573128505.db2.gz	HPGHHKYYDIWUON-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@H](C#N)CC(=O)NCC[C@@H](C)O	308272283	573128522	/nfs/dbraw/zinc/12/85/22/573128522.db2.gz	SREFIMCVCPRZTJ-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@@H]1CC(=O)N[C@@]1(C)C#N	75526063	573598003	/nfs/dbraw/zinc/59/80/03/573598003.db2.gz	DKNONCRWOFTKCX-VDTYLAMSSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@H]1C=O	238456687	573598015	/nfs/dbraw/zinc/59/80/15/573598015.db2.gz	FHMBRUZPSZDQAG-VGRMVHKJSA-N	0	0	186.207	0.698	10	30		ACEERN
CCOC(=O)C#C/C=C/[C@@H](C)O	238283579	573134974	/nfs/dbraw/zinc/13/49/74/573134974.db2.gz	LUBSQUKGOPRUGY-YZCDNWJKSA-N	0	0	168.192	0.490	10	30		ACEERN
C#C[C@@H](COC)NC(=O)C(C)(C)C	308279953	573134980	/nfs/dbraw/zinc/13/49/80/573134980.db2.gz	XGBAGXHCSMRYIZ-QMMMGPOBSA-N	0	0	183.251	0.797	10	30		ACEERN
C=C[C@H](O)C#CC(=O)OCC	238283259	573135085	/nfs/dbraw/zinc/13/50/85/573135085.db2.gz	YZMGXYYFRKAYRQ-ZETCQYMHSA-N	0	0	154.165	0.100	10	30		ACEERN
C=C[C@H](C)OC(=O)Cn1nccn1	308278636	573135135	/nfs/dbraw/zinc/13/51/35/573135135.db2.gz	WCQOTORSFTTYTD-ZETCQYMHSA-N	0	0	181.195	0.396	10	30		ACEERN
CO[P@@](C)(=O)CC=O	114851432	573135159	/nfs/dbraw/zinc/13/51/59/573135159.db2.gz	DKBHPUJOIGUURC-MRVPVSSYSA-N	0	0	136.087	0.740	10	30		ACEERN
N#CC[C@H](N)c1cc(N)cc[nH+]1	104660395	573135162	/nfs/dbraw/zinc/13/51/62/573135162.db2.gz	KCJYQDBQNPLNSQ-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
C=C(CO)C(=O)N(C)C[C@H](C)C#N	308287838	573150992	/nfs/dbraw/zinc/15/09/92/573150992.db2.gz	ZWBTZKQEJRPZHW-SSDOTTSWSA-N	0	0	182.223	0.153	10	30		ACEERN
N#C[C@H](NC(=O)CCC=O)C1CC1	308287977	573151000	/nfs/dbraw/zinc/15/10/00/573151000.db2.gz	AACHBABFXLYUNZ-QMMMGPOBSA-N	0	0	180.207	0.384	10	30		ACEERN
C=CCN1CCC([NH2+]C)(C(=O)[O-])CC1	259340756	573137613	/nfs/dbraw/zinc/13/76/13/573137613.db2.gz	NWYCTCJVCBWZBJ-UHFFFAOYSA-N	0	0	198.266	0.311	10	30		ACEERN
CC[C@H](C=O)[C@H](O)C(C)=O	238291297	573151047	/nfs/dbraw/zinc/15/10/47/573151047.db2.gz	QHCCTJWUHFBXDF-RNFRBKRXSA-N	0	0	144.170	0.161	10	30		ACEERN
C/C(C=O)=N\N(C)C	223900600	573147035	/nfs/dbraw/zinc/14/70/35/573147035.db2.gz	JBZMWANQKKHSQI-AATRIKPKSA-N	0	0	114.148	0.123	10	30		ACEERN
OCC#C[C@H](O)CCc1ccccc1	223907518	573151082	/nfs/dbraw/zinc/15/10/82/573151082.db2.gz	JRTUBHNEOUTQIN-LBPRGKRZSA-N	0	0	190.242	0.976	10	30		ACEERN
CCOC[C@H]1CC[C@H](C=O)O1	238292648	573151126	/nfs/dbraw/zinc/15/11/26/573151126.db2.gz	VFGWNKNOSOMKKZ-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
C=CC[N+](C)(C)CC(=O)[O-]	115039447	573150936	/nfs/dbraw/zinc/15/09/36/573150936.db2.gz	LUZJOWUMFWKACF-UHFFFAOYSA-O	0	0	144.194	0.333	10	30		ACEERN
COCC[C@](C)(O)[C@@H](C)C#N	85882390	573183370	/nfs/dbraw/zinc/18/33/70/573183370.db2.gz	LMHKFHWFKOPKBY-YUMQZZPRSA-N	0	0	157.213	0.934	10	30		ACEERN
COCC[C@@](C)(O)[C@@H](C)C#N	85882387	573183379	/nfs/dbraw/zinc/18/33/79/573183379.db2.gz	LMHKFHWFKOPKBY-JGVFFNPUSA-N	0	0	157.213	0.934	10	30		ACEERN
N#CC[C@H](N)c1ccc[nH]c1=O	104669828	573158623	/nfs/dbraw/zinc/15/86/23/573158623.db2.gz	UPSCVWCSPNTFLH-ZETCQYMHSA-N	0	0	163.180	0.701	10	30		ACEERN
CC[C@H](C)[C@@H](CO)NC(=O)CC#N	308285958	573161384	/nfs/dbraw/zinc/16/13/84/573161384.db2.gz	DKUFTWWNJXVCFZ-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
N#CC[C@@H](N)c1ncccc1N	104670571	573161410	/nfs/dbraw/zinc/16/14/10/573161410.db2.gz	CRFLUMAWOQUKGB-SSDOTTSWSA-N	0	0	162.196	0.577	10	30		ACEERN
C#CCC[C@@H](O)[C@@H]1CCOC1	82677359	573161487	/nfs/dbraw/zinc/16/14/87/573161487.db2.gz	XNOGSKAUXGOSMJ-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
CCn1nc(C#N)c2c1CN(C)C2	257954653	573161899	/nfs/dbraw/zinc/16/18/99/573161899.db2.gz	WQCJBTVHKXIHNS-UHFFFAOYSA-N	0	0	176.223	0.720	10	30		ACEERN
CCCCOCCOS(C)(=O)=O	115343560	573183466	/nfs/dbraw/zinc/18/34/66/573183466.db2.gz	WUXOSLJDZCIMJT-UHFFFAOYSA-N	0	0	196.268	0.779	10	30		ACEERN
C=C1C(=O)C[C@H]1COC(C)=O	142140715	573183012	/nfs/dbraw/zinc/18/30/12/573183012.db2.gz	YDKWUAZNPFYMSB-ZETCQYMHSA-N	0	0	154.165	0.695	10	30		ACEERN
C[C@H](C#N)C1(O)CCOCC1	85883074	573183016	/nfs/dbraw/zinc/18/30/16/573183016.db2.gz	OORRJOJMBHMMGJ-SSDOTTSWSA-N	0	0	155.197	0.688	10	30		ACEERN
O=CCN1O[C@H](C2CCC2)CC1=O	257961008	573183020	/nfs/dbraw/zinc/18/30/20/573183020.db2.gz	XJPIEDMRLUAFAW-QMMMGPOBSA-N	0	0	183.207	0.518	10	30		ACEERN
CC[C@@H]1CN(CCC#N)C(=O)N1	259357862	573183023	/nfs/dbraw/zinc/18/30/23/573183023.db2.gz	IMGSKNGCMHFCMM-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
CC[C@@]1(C(=O)NC(N)=O)OC1(C)C	238305884	573183025	/nfs/dbraw/zinc/18/30/25/573183025.db2.gz	OLMUROCEEOPVIS-QMMMGPOBSA-N	0	0	186.211	0.139	10	30		ACEERN
CC[C@@]1(C#N)C[C@@H](O)C(=N)N1O	238305751	573183057	/nfs/dbraw/zinc/18/30/57/573183057.db2.gz	CIMBNBWUDRMZIK-VDTYLAMSSA-N	0	0	169.184	0.092	10	30		ACEERN
CC[C@@H](C#N)[C@](C)(O)COC	85882616	573183070	/nfs/dbraw/zinc/18/30/70/573183070.db2.gz	OKUOSBOEVXWDLC-JGVFFNPUSA-N	0	0	157.213	0.934	10	30		ACEERN
C#CCN(C)C1=CCCC1=O	238305629	573183077	/nfs/dbraw/zinc/18/30/77/573183077.db2.gz	JXIIUGYUYINZMA-UHFFFAOYSA-N	0	0	149.193	0.798	10	30		ACEERN
C[C@@H](C#N)[C@@]1(O)CCOC1	85883223	573183157	/nfs/dbraw/zinc/18/31/57/573183157.db2.gz	DUYZOVHZKVXVKG-NKWVEPMBSA-N	0	0	141.170	0.297	10	30		ACEERN
CC(C)(O)[C@@]1(C#N)CCOC1	85881317	573183174	/nfs/dbraw/zinc/18/31/74/573183174.db2.gz	XOWXUDKBHALVAB-MRVPVSSYSA-N	0	0	155.197	0.688	10	30		ACEERN
COCC(=Nn1cncn1)C1CC1	308295129	573183243	/nfs/dbraw/zinc/18/32/43/573183243.db2.gz	HQZJTKJAXRJQHH-UHFFFAOYSA-N	0	0	180.211	0.539	10	30		ACEERN
CCc1nc2c(C#N)noc2c(=O)[nH]1	259356916	573183292	/nfs/dbraw/zinc/18/32/92/573183292.db2.gz	GIQQGUGUCJWNAJ-UHFFFAOYSA-N	0	0	190.162	0.757	10	30		ACEERN
CC[C@H](O)[C@]1(C#N)CCOC1	85891456	573196239	/nfs/dbraw/zinc/19/62/39/573196239.db2.gz	OOCDEYOUZMCNMS-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@]1([C@]2(O)CCCOC2)CCOC1	85893932	573195322	/nfs/dbraw/zinc/19/53/22/573195322.db2.gz	CDLOICSGHHTFPF-ZJUUUORDSA-N	0	0	197.234	0.458	10	30		ACEERN
N#C[C@@]1([C@@]2(O)CCCOC2)CCOC1	85893923	573195333	/nfs/dbraw/zinc/19/53/33/573195333.db2.gz	CDLOICSGHHTFPF-VHSXEESVSA-N	0	0	197.234	0.458	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@@H]1CCCOC1	85890013	573195405	/nfs/dbraw/zinc/19/54/05/573195405.db2.gz	SNGGTBWKOAXGMM-HLTSFMKQSA-N	0	0	169.224	0.934	10	30		ACEERN
C#CC[NH2+]C[C@@H]1[C@H](C(=O)[O-])C1(F)F	715629521	573195424	/nfs/dbraw/zinc/19/54/24/573195424.db2.gz	VYVZOEBACZHFLP-PHDIDXHHSA-N	0	0	189.161	0.175	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1ccncn1	85892961	573195434	/nfs/dbraw/zinc/19/54/34/573195434.db2.gz	ZNSIWMKPXSDUOS-XPUUQOCRSA-N	0	0	163.180	0.670	10	30		ACEERN
CCOC(=O)C1=C(C)C(=O)C=CNC1	238302519	573195447	/nfs/dbraw/zinc/19/54/47/573195447.db2.gz	XFIHYCPBXUTCCC-UHFFFAOYSA-N	0	0	195.218	0.552	10	30		ACEERN
CC1(NC(=O)C/C(N)=N/O)CCCC1	82785971	573195546	/nfs/dbraw/zinc/19/55/46/573195546.db2.gz	BPJOYXKSIMXJCS-UHFFFAOYSA-N	0	0	199.254	0.572	10	30		ACEERN
C#CC[NH2+]C[C@@H]1[C@@H](C(=O)[O-])C1(F)F	715629526	573195578	/nfs/dbraw/zinc/19/55/78/573195578.db2.gz	VYVZOEBACZHFLP-RITPCOANSA-N	0	0	189.161	0.175	10	30		ACEERN
COC(=O)[C@H](C)[C@H](C)C#N	225837521	573195628	/nfs/dbraw/zinc/19/56/28/573195628.db2.gz	GYJVHCBKXQQIIM-PHDIDXHHSA-N	0	0	141.170	0.955	10	30		ACEERN
O=C1[C@@H]2C[C@@H]2CN1C/C=C/CS	715631292	573195635	/nfs/dbraw/zinc/19/56/35/573195635.db2.gz	YXJIPFLJTZBPAW-XLNBVVSQSA-N	0	0	183.276	0.951	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)[C@H](C)CC	308303364	573195665	/nfs/dbraw/zinc/19/56/65/573195665.db2.gz	NCUJGDWYBIYAIC-BDAKNGLRSA-N	0	0	183.251	0.485	10	30		ACEERN
CC[C@H](O)[C@@H](C)/C=N/N(C)C	238310191	573195671	/nfs/dbraw/zinc/19/56/71/573195671.db2.gz	GMNONLPHTFXZTC-YCZQLVKWSA-N	0	0	158.245	0.941	10	30		ACEERN
C#C[C@@H](C)N(C)C=O	115487108	573195684	/nfs/dbraw/zinc/19/56/84/573195684.db2.gz	TXQKTDQMYZWLIK-ZCFIWIBFSA-N	0	0	111.144	0.096	10	30		ACEERN
C[C@H](O)[C@@]1(C#N)CCOC1	85891119	573195694	/nfs/dbraw/zinc/19/56/94/573195694.db2.gz	FSEXNHSXDPLLAA-NKWVEPMBSA-N	0	0	141.170	0.297	10	30		ACEERN
CNC(=NC(=O)c1ccccc1)NC	238309783	573195700	/nfs/dbraw/zinc/19/57/00/573195700.db2.gz	IVXVWFOUJVDYAU-UHFFFAOYSA-N	0	0	191.234	0.622	10	30		ACEERN
CCS(=O)(=O)C[C@@H](C)C#N	82787369	573195751	/nfs/dbraw/zinc/19/57/51/573195751.db2.gz	CCNBAWDNCKMYNM-LURJTMIESA-N	0	0	161.226	0.581	10	30		ACEERN
C[C@H](O)C1(C#N)CCOCC1	85891007	573195753	/nfs/dbraw/zinc/19/57/53/573195753.db2.gz	KQGQTKKLVVXEFM-ZETCQYMHSA-N	0	0	155.197	0.688	10	30		ACEERN
CC[C@@H](CC#N)S(C)(=O)=O	82787615	573195774	/nfs/dbraw/zinc/19/57/74/573195774.db2.gz	KANXTTGFMAYZHO-LURJTMIESA-N	0	0	161.226	0.723	10	30		ACEERN
CC[C@H](O)[C@H](C)C#N	85891333	573195790	/nfs/dbraw/zinc/19/57/90/573195790.db2.gz	BXZISMPEMZVBMF-RITPCOANSA-N	0	0	113.160	0.917	10	30		ACEERN
C#CC[NH2+]C[C@H]1[C@@H](C(=O)[O-])C1(F)F	715629529	573195899	/nfs/dbraw/zinc/19/58/99/573195899.db2.gz	VYVZOEBACZHFLP-WDSKDSINSA-N	0	0	189.161	0.175	10	30		ACEERN
C[C@@H](O)[C@]1(C#N)CCOC1	85891116	573196034	/nfs/dbraw/zinc/19/60/34/573196034.db2.gz	FSEXNHSXDPLLAA-RQJHMYQMSA-N	0	0	141.170	0.297	10	30		ACEERN
C[C@@H](CC#N)S(C)(=O)=O	82787656	573196084	/nfs/dbraw/zinc/19/60/84/573196084.db2.gz	TVUGXTCDFVABRT-YFKPBYRVSA-N	0	0	147.199	0.333	10	30		ACEERN
C[C@H](O)[C@]1(C#N)CCOC1	85891113	573196098	/nfs/dbraw/zinc/19/60/98/573196098.db2.gz	FSEXNHSXDPLLAA-BQBZGAKWSA-N	0	0	141.170	0.297	10	30		ACEERN
CCNC(=O)CCS	104696076	573196109	/nfs/dbraw/zinc/19/61/09/573196109.db2.gz	GUICRWIPCJWXTJ-UHFFFAOYSA-N	0	0	133.216	0.442	10	30		ACEERN
CC[C@](C)(C#N)CO	85893104	573196141	/nfs/dbraw/zinc/19/61/41/573196141.db2.gz	GWMVWTLHAJTEKI-ZCFIWIBFSA-N	0	0	113.160	0.919	10	30		ACEERN
CC[C@@](O)(COC)[C@@H](C)C#N	85894185	573196157	/nfs/dbraw/zinc/19/61/57/573196157.db2.gz	CANVXQDAXOLOJA-JGVFFNPUSA-N	0	0	157.213	0.934	10	30		ACEERN
O=C(NCS)C1CC1	104692908	573196166	/nfs/dbraw/zinc/19/61/66/573196166.db2.gz	WNKRPIWSUDLZLO-UHFFFAOYSA-N	0	0	131.200	0.400	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@@H]1CCCOC1	85890020	573196204	/nfs/dbraw/zinc/19/62/04/573196204.db2.gz	SNGGTBWKOAXGMM-IWSPIJDZSA-N	0	0	169.224	0.934	10	30		ACEERN
C=C/C=C\CN1C(=O)CC[C@@H]1C=O	219385416	573212480	/nfs/dbraw/zinc/21/24/80/573212480.db2.gz	OCFKXEDQNPNAND-ZBJFTSOASA-N	0	0	179.219	0.919	10	30		ACEERN
C#CCCC(=O)N[C@H](C)C[C@H](C)O	235535589	573212538	/nfs/dbraw/zinc/21/25/38/573212538.db2.gz	WHDGCLIANGYTAQ-BDAKNGLRSA-N	0	0	183.251	0.675	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)N(C)C	85956362	573212541	/nfs/dbraw/zinc/21/25/41/573212541.db2.gz	ZYFITJOBJDAWAI-MRVPVSSYSA-N	0	0	169.228	0.950	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H]1CC[C@@H]1C(=O)[O-]	235533547	573211663	/nfs/dbraw/zinc/21/16/63/573211663.db2.gz	FWMZMXUVJDVRHZ-BIIVOSGPSA-N	0	0	167.208	0.461	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H]1CC[C@@H]1C(=O)[O-]	235524412	573211828	/nfs/dbraw/zinc/21/18/28/573211828.db2.gz	FWMZMXUVJDVRHZ-FXQIFTODSA-N	0	0	167.208	0.461	10	30		ACEERN
O=CCc1nc([C@@H]2CCCOC2)no1	257971140	573211880	/nfs/dbraw/zinc/21/18/80/573211880.db2.gz	KEPVBFMKXWGLCE-SSDOTTSWSA-N	0	0	196.206	0.705	10	30		ACEERN
C/C(=N\C#N)NCCF	104710943	573211954	/nfs/dbraw/zinc/21/19/54/573211954.db2.gz	XEVOBPJYMRMAAR-UHFFFAOYSA-N	0	0	129.138	0.445	10	30		ACEERN
C=C(C)[C@@H]1CC(=O)N1	104713540	573212050	/nfs/dbraw/zinc/21/20/50/573212050.db2.gz	XXOTWUSMTUNCSI-YFKPBYRVSA-N	0	0	111.144	0.451	10	30		ACEERN
C#C[C@H](C)Oc1nc(NN)ncc1F	235535792	573212104	/nfs/dbraw/zinc/21/21/04/573212104.db2.gz	AUJSJVGUXJQDPR-YFKPBYRVSA-N	0	0	196.185	0.302	10	30		ACEERN
CC1(C(=O)CC#N)COC1	115674418	573212129	/nfs/dbraw/zinc/21/21/29/573212129.db2.gz	XOYSLYZLEDUURQ-UHFFFAOYSA-N	0	0	139.154	0.506	10	30		ACEERN
N#C[C@H]1N[C@H]2CC[C@@H]1C2	104715399	573212457	/nfs/dbraw/zinc/21/24/57/573212457.db2.gz	CBECPKLEGGTSOV-DSYKOEDSSA-N	0	0	122.171	0.650	10	30		ACEERN
CN(C)C(=O)N1CCC[C@@H]1C#N	85956396	573215558	/nfs/dbraw/zinc/21/55/58/573215558.db2.gz	KRJRGYXBLFOHRW-SSDOTTSWSA-N	0	0	167.212	0.656	10	30		ACEERN
C#CCOC1(C(F)(F)F)CNC1	642878381	573215571	/nfs/dbraw/zinc/21/55/71/573215571.db2.gz	GUPFQCZUZOKMIL-UHFFFAOYSA-N	0	0	179.141	0.541	10	30		ACEERN
CCN(CC#N)C(=O)N(C)C	85956372	573215578	/nfs/dbraw/zinc/21/55/78/573215578.db2.gz	LVBSTVCRJMBDMG-UHFFFAOYSA-N	0	0	155.201	0.513	10	30		ACEERN
C[C@@H](C#N)NC(=O)N1CCCC1	85960701	573215626	/nfs/dbraw/zinc/21/56/26/573215626.db2.gz	HCBBUWOGFQPWFG-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
CN1CCc2ccc(C#N)nc21	238313696	573214917	/nfs/dbraw/zinc/21/49/17/573214917.db2.gz	FMRZJVDPKIDUKG-UHFFFAOYSA-N	0	0	159.192	0.946	10	30		ACEERN
C[C@H](C#N)NC(=O)N1CCCC1	85960705	573214953	/nfs/dbraw/zinc/21/49/53/573214953.db2.gz	HCBBUWOGFQPWFG-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
CC1CCN(C(=O)NCC#N)CC1	85966032	573215005	/nfs/dbraw/zinc/21/50/05/573215005.db2.gz	ZGXZKVZAWJJBNM-UHFFFAOYSA-N	0	0	181.239	0.951	10	30		ACEERN
CCN(C)C(=O)N(C)CC#N	85966168	573215071	/nfs/dbraw/zinc/21/50/71/573215071.db2.gz	ICENDAJNRJDSGB-UHFFFAOYSA-N	0	0	155.201	0.513	10	30		ACEERN
CC[C@@H](C#N)NC(=O)N(C)CC	85966098	573215086	/nfs/dbraw/zinc/21/50/86/573215086.db2.gz	AKYXSPRLXAFPOD-ZETCQYMHSA-N	0	0	169.228	0.950	10	30		ACEERN
COC(=O)c1nccc(C#N)c1O	260177998	573215161	/nfs/dbraw/zinc/21/51/61/573215161.db2.gz	TWCGZICIRRLDDP-UHFFFAOYSA-N	0	0	178.147	0.445	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)N(C)C	85956360	573215327	/nfs/dbraw/zinc/21/53/27/573215327.db2.gz	ZYFITJOBJDAWAI-QMMMGPOBSA-N	0	0	169.228	0.950	10	30		ACEERN
CN(C)C(=O)N(C)CC#N	85956369	573215436	/nfs/dbraw/zinc/21/54/36/573215436.db2.gz	COULCWXFKZLLED-UHFFFAOYSA-N	0	0	141.174	0.123	10	30		ACEERN
O=C1CCC(CO)C1=O	197211434	573217395	/nfs/dbraw/zinc/21/73/95/573217395.db2.gz	RREOTBRHRVFYDP-UHFFFAOYSA-N	0	0	128.127	0.154	10	30		ACEERN
COc1c([C@H](O)CC=O)c(C)nn1C	159412637	573217417	/nfs/dbraw/zinc/21/74/17/573217417.db2.gz	GDVMUUCVCOBVGL-SSDOTTSWSA-N	0	0	198.222	0.360	10	30		ACEERN
C=CC[C@@H](NN)c1ccnnc1	129130341	573217459	/nfs/dbraw/zinc/21/74/59/573217459.db2.gz	PUBAUPOHOABFKR-MRVPVSSYSA-N	0	0	164.212	0.557	10	30		ACEERN
C[C@H](O)[C@@H](C)SC/C(N)=N/O	235540237	573217485	/nfs/dbraw/zinc/21/74/85/573217485.db2.gz	KTXZGEZHPCNONR-CRCLSJGQSA-N	0	0	178.257	0.235	10	30		ACEERN
C=CCCC(=O)[C@H](C)O	235541228	573216722	/nfs/dbraw/zinc/21/67/22/573216722.db2.gz	OFBHVIVGNNHDFZ-LURJTMIESA-N	0	0	128.171	0.903	10	30		ACEERN
CC[C@H](O)C[C@@H](C)OS(C)(=O)=O	238308343	573216752	/nfs/dbraw/zinc/21/67/52/573216752.db2.gz	DGEGKAYMAARBBJ-RQJHMYQMSA-N	0	0	196.268	0.512	10	30		ACEERN
N#Cc1cc(-c2cn[nH]c2)no1	259378728	573216880	/nfs/dbraw/zinc/21/68/80/573216880.db2.gz	FMJYEISDOPBAOK-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
CC[C@]1(C)[C@@H](C#N)[C@@]1(C#N)C(N)=O	238308084	573216937	/nfs/dbraw/zinc/21/69/37/573216937.db2.gz	LMHVGPGFPKYQLO-VDAHYXPESA-N	0	0	177.207	0.551	10	30		ACEERN
Cn1c(C#N)cnc1-c1cc[nH]n1	259379659	573216953	/nfs/dbraw/zinc/21/69/53/573216953.db2.gz	OUFMEEZVEBZMLI-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
COC(=O)[C@H]1CCCN1[C@H](C)CC#N	50048409	573223219	/nfs/dbraw/zinc/22/32/19/573223219.db2.gz	DTMOGMOCENIDAE-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@H](C#N)OCCN1CCO[C@H](C)C1	308518066	573223222	/nfs/dbraw/zinc/22/32/22/573223222.db2.gz	GFNJJKCFUUVGEQ-NXEZZACHSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@](C(N)=O)(c1ccccc1)[N+](=O)[O-]	115810788	573223265	/nfs/dbraw/zinc/22/32/65/573223265.db2.gz	KAPBKNHSFCITEP-SECBINFHSA-N	0	0	194.190	0.664	10	30		ACEERN
C=C(C[N@@H+]1CCN(C)[C@H](C)C1)C(=O)[O-]	69908002	573222532	/nfs/dbraw/zinc/22/25/32/573222532.db2.gz	GLTYALMKIDBNCO-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
O=C1C=C2C[C@@H](C#CC=CC#C[C@H]2O)C1	308795109	573222579	/nfs/dbraw/zinc/22/25/79/573222579.db2.gz	FBPHHZYSTOJQHX-ZWNOBZJWSA-N	0	0	198.221	0.829	10	30		ACEERN
C[C@@H](C#N)OCCN1CCO[C@@H](C)C1	308518067	573222627	/nfs/dbraw/zinc/22/26/27/573222627.db2.gz	GFNJJKCFUUVGEQ-UWVGGRQHSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@H](CO)C1	235549922	573222651	/nfs/dbraw/zinc/22/26/51/573222651.db2.gz	VIFYJGXQZSIKOJ-NKWVEPMBSA-N	0	0	189.280	0.146	10	30		ACEERN
CC(C)(C)NC(=O)NCC=O	257974980	573222709	/nfs/dbraw/zinc/22/27/09/573222709.db2.gz	CEBQAMYOBHYLPQ-UHFFFAOYSA-N	0	0	158.201	0.283	10	30		ACEERN
C[C@H]1CN(CCO[C@H](C)C#N)CCO1	308518069	573222776	/nfs/dbraw/zinc/22/27/76/573222776.db2.gz	GFNJJKCFUUVGEQ-ZJUUUORDSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@H]1[C@H](C#N)CC(=O)N1C1CC1	259384302	573222789	/nfs/dbraw/zinc/22/27/89/573222789.db2.gz	LLGBCDBYDXLPGC-BQBZGAKWSA-N	0	0	164.208	0.909	10	30		ACEERN
CCNC1=CCCC1=O	104734741	573222793	/nfs/dbraw/zinc/22/27/93/573222793.db2.gz	CFQBYMUEYLLELV-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
N#Cc1cccc2[nH]oc(=O)c12	258592543	573222808	/nfs/dbraw/zinc/22/28/08/573222808.db2.gz	UCKIIUHYKGHEQE-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1COCCN1	308518714	573222859	/nfs/dbraw/zinc/22/28/59/573222859.db2.gz	GQWWKRAABGWSSE-VIFPVBQESA-N	0	0	198.266	0.057	10	30		ACEERN
O[C@@H](CS)[C@H]1CCOC1	257974832	573222956	/nfs/dbraw/zinc/22/29/56/573222956.db2.gz	CCUFUUDDPVJHDK-WDSKDSINSA-N	0	0	148.227	0.314	10	30		ACEERN
C[C@@H](C#N)OCCn1cnc(C=O)c1	308518426	573222981	/nfs/dbraw/zinc/22/29/81/573222981.db2.gz	GJOIROGGEAIIKP-QMMMGPOBSA-N	0	0	193.206	0.624	10	30		ACEERN
C[C@]1(NC(=O)CCC=O)CCOC1	308317769	573222996	/nfs/dbraw/zinc/22/29/96/573222996.db2.gz	WQVIQPIJYPWUQU-VIFPVBQESA-N	0	0	185.223	0.261	10	30		ACEERN
C/N=C(/NC)c1ocnc1C	238320976	573223042	/nfs/dbraw/zinc/22/30/42/573223042.db2.gz	SFQMLWPSHPLLCI-UHFFFAOYSA-N	0	0	153.185	0.579	10	30		ACEERN
O[C@H](CS)[C@@H]1CCOC1	257974828	573223065	/nfs/dbraw/zinc/22/30/65/573223065.db2.gz	CCUFUUDDPVJHDK-PHDIDXHHSA-N	0	0	148.227	0.314	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)[C@@H](C)C#N	689935005	573223076	/nfs/dbraw/zinc/22/30/76/573223076.db2.gz	PHQONCXVEISEQU-XLPZGREQSA-N	0	0	182.223	0.392	10	30		ACEERN
C=[NH+]CCC(=O)[O-]	104733456	573223111	/nfs/dbraw/zinc/22/31/11/573223111.db2.gz	ZBIWQHCLYFJUFF-UHFFFAOYSA-N	0	0	101.105	0.162	10	30		ACEERN
C=CCOC(=O)[C@@H](C)NC	238322352	573223119	/nfs/dbraw/zinc/22/31/19/573223119.db2.gz	JRRXIIYISMZGHC-ZCFIWIBFSA-N	0	0	143.186	0.324	10	30		ACEERN
C#CC(C)(C)[NH2+][C@@H](C)CC(=O)[O-]	69681714	573223173	/nfs/dbraw/zinc/22/31/73/573223173.db2.gz	PGEASWCJNGFQBC-ZETCQYMHSA-N	0	0	169.224	0.851	10	30		ACEERN
CC[C@@H]1NC(=O)C[C@@H]1C#N	259616196	573599141	/nfs/dbraw/zinc/59/91/41/573599141.db2.gz	FKYOHQTVARYOEW-RITPCOANSA-N	0	0	138.170	0.425	10	30		ACEERN
O=C[C@@H](F)[C@@H]1CCCO1	257835636	573600479	/nfs/dbraw/zinc/60/04/79/573600479.db2.gz	LYITVYAXWWTJCG-RITPCOANSA-N	0	0	132.134	0.702	10	30		ACEERN
CNC1=C(C)C(=O)C=C(C)C1=O	238322346	573228595	/nfs/dbraw/zinc/22/85/95/573228595.db2.gz	IQEKWXHDPUMEAL-UHFFFAOYSA-N	0	0	165.192	0.578	10	30		ACEERN
C=CCCOC(=O)c1cncnc1N	308520114	573228605	/nfs/dbraw/zinc/22/86/05/573228605.db2.gz	OJPMHKLOJMYEBE-UHFFFAOYSA-N	0	0	193.206	0.792	10	30		ACEERN
C=C(C[N@@H+]1CCCOCC1)C(=O)[O-]	69907961	573228735	/nfs/dbraw/zinc/22/87/35/573228735.db2.gz	ABEKIXVBJFWJMF-UHFFFAOYSA-N	0	0	185.223	0.350	10	30		ACEERN
CC[C@@H](O)CNN=CC1(C)COC1	393577302	573228773	/nfs/dbraw/zinc/22/87/73/573228773.db2.gz	XFFFWZIXFABLJD-MRVPVSSYSA-N	0	0	186.255	0.369	10	30		ACEERN
Cc1nc(C)c2c(n1)[C@H](C#N)NCC2	259387161	573228912	/nfs/dbraw/zinc/22/89/12/573228912.db2.gz	AEOUCTCQKIIZGT-VIFPVBQESA-N	0	0	188.234	0.804	10	30		ACEERN
N#CCCCNC#N	104736539	573228914	/nfs/dbraw/zinc/22/89/14/573228914.db2.gz	DPQRZWUIYPWNME-UHFFFAOYSA-N	0	0	109.132	0.361	10	30		ACEERN
COC(=O)N[C@H]1C[C@H]1CC#N	238321776	573228915	/nfs/dbraw/zinc/22/89/15/573228915.db2.gz	SVCOWMVMNIGUQP-RITPCOANSA-N	0	0	154.169	0.645	10	30		ACEERN
Cc1nnc(-c2cc(C#N)cnn2)[nH]1	259387114	573228920	/nfs/dbraw/zinc/22/89/20/573228920.db2.gz	ADBFBGJFGRSYLW-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
C=C(CCO)[C@@H]1CCS(=O)(=O)C1	258239906	573228926	/nfs/dbraw/zinc/22/89/26/573228926.db2.gz	QAEWOMXFVAQOST-MRVPVSSYSA-N	0	0	190.264	0.360	10	30		ACEERN
C=C(C)C[N@@H+](C)[C@]1(C(=O)[O-])CCOC1	308519843	573228931	/nfs/dbraw/zinc/22/89/31/573228931.db2.gz	XDVDGNIANUQQDH-SNVBAGLBSA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C[N@@H+]1CCCO[C@H](C)C1)C(=O)[O-]	69907957	573229026	/nfs/dbraw/zinc/22/90/26/573229026.db2.gz	KWUAJFMZMHJCIC-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
Cc1nc(-n2nncc2C#N)oc1C	259387134	573229087	/nfs/dbraw/zinc/22/90/87/573229087.db2.gz	ADLUXFYTTVNJKL-UHFFFAOYSA-N	0	0	189.178	0.744	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)C(C#N)C#N)O1	123877510	573229158	/nfs/dbraw/zinc/22/91/58/573229158.db2.gz	DZNQKPYBJTZQMF-HTRCEHHLSA-N	0	0	178.191	0.786	10	30		ACEERN
C=CCCN(C)C(=O)C(F)(F)CN	308323244	573236307	/nfs/dbraw/zinc/23/63/07/573236307.db2.gz	CTWWLHZTZHYZCD-UHFFFAOYSA-N	0	0	192.209	0.615	10	30		ACEERN
N#Cc1cnc2c(N)cccn12	259604180	573236308	/nfs/dbraw/zinc/23/63/08/573236308.db2.gz	DCFHPLVKTCGZSM-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
C=CC[N@H+](C[C@@H](N)C(=O)[O-])C(C)C	132182738	573236353	/nfs/dbraw/zinc/23/63/53/573236353.db2.gz	XTYMQRSSNOYPFE-MRVPVSSYSA-N	0	0	186.255	0.295	10	30		ACEERN
CNC=C(CN1CCOCC1)C(C)=O	238314879	573236364	/nfs/dbraw/zinc/23/63/64/573236364.db2.gz	ICHFQQYSRVNQLK-YFHOEESVSA-N	0	0	198.266	0.011	10	30		ACEERN
CC(C)CN(CC(N)=O)C[C@@H](C)C#N	42696975	573236410	/nfs/dbraw/zinc/23/64/10/573236410.db2.gz	BPBGQODMBUMYLC-VIFPVBQESA-N	0	0	197.282	0.589	10	30		ACEERN
COC(=O)[C@@H](S)C(=O)C1CC1	116014463	573236422	/nfs/dbraw/zinc/23/64/22/573236422.db2.gz	DEHNDOSGXKSIBA-LURJTMIESA-N	0	0	174.221	0.437	10	30		ACEERN
C[C@H](C#N)OCCn1ccnc1C=O	308528076	573236556	/nfs/dbraw/zinc/23/65/56/573236556.db2.gz	JMZDLYHPRADNFT-MRVPVSSYSA-N	0	0	193.206	0.624	10	30		ACEERN
Cn1nc(C#N)c2c1COCC2	258604054	573236644	/nfs/dbraw/zinc/23/66/44/573236644.db2.gz	VDTUPRZSGQNRKX-UHFFFAOYSA-N	0	0	163.180	0.364	10	30		ACEERN
N#Cc1ccc(-c2nnc(N)o2)nc1	84717749	573236681	/nfs/dbraw/zinc/23/66/81/573236681.db2.gz	VMQWNARNJIRNJH-UHFFFAOYSA-N	0	0	187.162	0.585	10	30		ACEERN
N#C[C@]1(c2ccncc2)C[C@H]1CO	115990351	573236767	/nfs/dbraw/zinc/23/67/67/573236767.db2.gz	PDEUJCFPKQJUQX-UWVGGRQHSA-N	0	0	174.203	0.855	10	30		ACEERN
C=CC[N@@H+](CCC)C[C@@H](N)C(=O)[O-]	132182314	573236781	/nfs/dbraw/zinc/23/67/81/573236781.db2.gz	PMXXSTCQNOCPHC-MRVPVSSYSA-N	0	0	186.255	0.296	10	30		ACEERN
CC(=O)C(C)(C)OS(C)(=O)=O	115988257	573236792	/nfs/dbraw/zinc/23/67/92/573236792.db2.gz	GBXXJPCDYMJXFE-UHFFFAOYSA-N	0	0	180.225	0.330	10	30		ACEERN
C=CCN(C)C(=O)CC[C@@H](C)O	132187738	573236824	/nfs/dbraw/zinc/23/68/24/573236824.db2.gz	UHGJJDYKTVFMSZ-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
CC#CCCN[C@@H](C)c1nnnn1C	308522274	573244552	/nfs/dbraw/zinc/24/45/52/573244552.db2.gz	PGTCMKNWGBGECW-QMMMGPOBSA-N	0	0	193.254	0.274	10	30		ACEERN
C[C@H](NN=Cc1c[nH]cn1)C(F)F	308320221	573244609	/nfs/dbraw/zinc/24/46/09/573244609.db2.gz	AQRPWYIAGBOSPF-YFKPBYRVSA-N	0	0	188.181	0.987	10	30		ACEERN
Cn1cc(CCC#N)nn1	91797728	573244646	/nfs/dbraw/zinc/24/46/46/573244646.db2.gz	PTFKMQZMWNCFAS-UHFFFAOYSA-N	0	0	136.158	0.271	10	30		ACEERN
N#C[C@H]1C[C@H](c2cnccn2)CCN1	259390513	573244022	/nfs/dbraw/zinc/24/40/22/573244022.db2.gz	AKISLHTYLAPGHW-RKDXNWHRSA-N	0	0	188.234	0.836	10	30		ACEERN
Cc1onc2c1C[C@@H]1[C@H](C#N)NC[C@H]21	259390553	573244048	/nfs/dbraw/zinc/24/40/48/573244048.db2.gz	AKVALZCHPMMDSQ-CIUDSAMLSA-N	0	0	189.218	0.734	10	30		ACEERN
N#C[C@H](CN)c1ccncc1	258606825	573244193	/nfs/dbraw/zinc/24/41/93/573244193.db2.gz	OTCWCJOXLFSWQG-QMMMGPOBSA-N	0	0	147.181	0.647	10	30		ACEERN
C=C[C@H](NC(=O)OC)[C@H](C)O	238316178	573244712	/nfs/dbraw/zinc/24/47/12/573244712.db2.gz	BHFVANNKKLGVFH-WDSKDSINSA-N	0	0	159.185	0.278	10	30		ACEERN
CCCN(CC(N)=O)[C@@H](C#N)CC	308321307	573244284	/nfs/dbraw/zinc/24/42/84/573244284.db2.gz	BIEPOGQFHREMMI-MRVPVSSYSA-N	0	0	183.255	0.486	10	30		ACEERN
Cc1cc(-c2n[nH]cc2C#N)nn1C	259390546	573244316	/nfs/dbraw/zinc/24/43/16/573244316.db2.gz	AKSBOKYFLOBBAW-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C#C[C@H](CC)NCc1cn(C)cn1	308320256	573244375	/nfs/dbraw/zinc/24/43/75/573244375.db2.gz	ATWCRQGTVOTRAX-SECBINFHSA-N	0	0	177.251	0.922	10	30		ACEERN
CN[C@]1(C#N)CCCC[C@@]1(C#N)NC	238315520	573244378	/nfs/dbraw/zinc/24/43/78/573244378.db2.gz	XHFYBRBGEJUARL-UWVGGRQHSA-N	0	0	192.266	0.524	10	30		ACEERN
CCN(CC=O)C[C@H](C)C#N	50153460	573244418	/nfs/dbraw/zinc/24/44/18/573244418.db2.gz	HOGGHQLFNZIZRR-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
CCc1nn(C)cc1[C@@H](O)CC=O	159429342	573244421	/nfs/dbraw/zinc/24/44/21/573244421.db2.gz	VTBOECRSCTVYFE-VIFPVBQESA-N	0	0	182.223	0.605	10	30		ACEERN
C=CC[C@H]1N[C@@H](CC)COC1=O	238315479	573244434	/nfs/dbraw/zinc/24/44/34/573244434.db2.gz	RINPSRWZHANWKH-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
CN(C)c1ccc([C@H](O)C=O)cc1	238315111	573244443	/nfs/dbraw/zinc/24/44/43/573244443.db2.gz	DYLDFTXBKCOZCG-SNVBAGLBSA-N	0	0	179.219	0.985	10	30		ACEERN
CC[C@H](C#N)N(C)Cc1nc[nH]n1	308321429	573244494	/nfs/dbraw/zinc/24/44/94/573244494.db2.gz	YUVZIHGCQOJMLU-SSDOTTSWSA-N	0	0	179.227	0.539	10	30		ACEERN
CC[C@H](C)C(O)=C(C#N)C(=O)CO	308321443	573244515	/nfs/dbraw/zinc/24/45/15/573244515.db2.gz	YVNXVRALVHWMLL-NKWVEPMBSA-N	0	0	183.207	0.303	10	30		ACEERN
N#C[N-]C(=O)[C@H]1CCCCC[NH2+]1	86075690	573250739	/nfs/dbraw/zinc/25/07/39/573250739.db2.gz	IZYJBRLRHMNMCW-SSDOTTSWSA-N	0	0	167.212	0.956	10	30		ACEERN
N#CC1(CNC(CO)CO)CCCC1	405103774	573600530	/nfs/dbraw/zinc/60/05/30/573600530.db2.gz	OPQKYCMXGWZCON-UHFFFAOYSA-N	0	0	198.266	0.013	10	30		ACEERN
COc1cc(C#N)n2cnnc2c1	238457528	573600531	/nfs/dbraw/zinc/60/05/31/573600531.db2.gz	ORCZYFNMIJOKSC-UHFFFAOYSA-N	0	0	174.163	0.610	10	30		ACEERN
O=CC#CC[C@@H]1CCOC1	258070735	573600603	/nfs/dbraw/zinc/60/06/03/573600603.db2.gz	FHAQFINYKYYLQE-MRVPVSSYSA-N	0	0	138.166	0.615	10	30		ACEERN
C[C@H](C[NH+](C)C)NCCC#N	130567487	573600604	/nfs/dbraw/zinc/60/06/04/573600604.db2.gz	UNQSPTYBSLMFBP-MRVPVSSYSA-N	0	0	155.245	0.440	10	30		ACEERN
OCC#CC[C@H]1CCOC1	258248381	573250211	/nfs/dbraw/zinc/25/02/11/573250211.db2.gz	QNTJGTNPRIXSKD-QMMMGPOBSA-N	0	0	140.182	0.409	10	30		ACEERN
CC#CCOC(=O)CC(=O)N(C)C	308322754	573250214	/nfs/dbraw/zinc/25/02/14/573250214.db2.gz	CMNXRTJIPCJPGG-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
C#CCCC[C@@H](O)[C@H](C)O	235554883	573250237	/nfs/dbraw/zinc/25/02/37/573250237.db2.gz	SUJXIWOWUWFCOK-JGVFFNPUSA-N	0	0	142.198	0.532	10	30		ACEERN
N#C[N-]C(=O)[C@@H]1CCCC[NH2+]1	86075945	573250241	/nfs/dbraw/zinc/25/02/41/573250241.db2.gz	VVYWMLOOWCWUOQ-LURJTMIESA-N	0	0	153.185	0.566	10	30		ACEERN
CC[C@H](C)C(O)=C(C#N)C(=O)OC	308322610	573250307	/nfs/dbraw/zinc/25/03/07/573250307.db2.gz	ZOMRZKXHZZEFFW-NKWVEPMBSA-N	0	0	183.207	0.914	10	30		ACEERN
CC[C@@H](C)[C@@H]([NH3+])C(=O)[N-]C#N	86075939	573250365	/nfs/dbraw/zinc/25/03/65/573250365.db2.gz	QHWCZFFHBSCLCW-PHDIDXHHSA-N	0	0	155.201	0.797	10	30		ACEERN
CC(C)C[C@@H]([NH3+])C(=O)[N-]C#N	86075748	573250523	/nfs/dbraw/zinc/25/05/23/573250523.db2.gz	FTKJLTQQZMLPRU-ZCFIWIBFSA-N	0	0	155.201	0.797	10	30		ACEERN
C[C@]1(C(=O)[N-]C#N)CCC[NH2+]1	86076209	573250544	/nfs/dbraw/zinc/25/05/44/573250544.db2.gz	QQSJLVJECYAIBX-SSDOTTSWSA-N	0	0	153.185	0.566	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@@H]1OC	689938349	573250545	/nfs/dbraw/zinc/25/05/45/573250545.db2.gz	ZINHTBZBHNGQMT-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
CCCC[C@H]([NH3+])C(=O)[N-]C#N	86075732	573250551	/nfs/dbraw/zinc/25/05/51/573250551.db2.gz	YQZPOOCUZHWDCM-LURJTMIESA-N	0	0	155.201	0.941	10	30		ACEERN
CC(C)S(=O)(=O)C1(C#N)CC1	259051566	573250594	/nfs/dbraw/zinc/25/05/94/573250594.db2.gz	LPROUPDGTZUCNP-UHFFFAOYSA-N	0	0	173.237	0.866	10	30		ACEERN
C[C@@]1(C(=O)[N-]C#N)CCC[NH2+]1	86076210	573250596	/nfs/dbraw/zinc/25/05/96/573250596.db2.gz	QQSJLVJECYAIBX-ZETCQYMHSA-N	0	0	153.185	0.566	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@H]1OC	689938344	573250647	/nfs/dbraw/zinc/25/06/47/573250647.db2.gz	ZINHTBZBHNGQMT-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
CCNc1cc(NCC#N)ncn1	258610720	573250666	/nfs/dbraw/zinc/25/06/66/573250666.db2.gz	ILNXJELFYBHQJA-UHFFFAOYSA-N	0	0	177.211	0.844	10	30		ACEERN
CCCn1nccc1[C@H](O)CC=O	159436973	573258538	/nfs/dbraw/zinc/25/85/38/573258538.db2.gz	NTVGGFNWDWTLRU-SECBINFHSA-N	0	0	182.223	0.916	10	30		ACEERN
N#C[C@@H](N)Cc1nc2cccnc2[nH]1	259398803	573258557	/nfs/dbraw/zinc/25/85/57/573258557.db2.gz	BDSPKCDXNRMSSF-LURJTMIESA-N	0	0	187.206	0.351	10	30		ACEERN
N#Cc1onc(N)c1Br	259397287	573258615	/nfs/dbraw/zinc/25/86/15/573258615.db2.gz	BBJWCLYUMLCATH-UHFFFAOYSA-N	0	0	187.984	0.891	10	30		ACEERN
COc1cc(C#N)c2c(c1)[C@H]([NH3+])CO2	238456716	573600654	/nfs/dbraw/zinc/60/06/54/573600654.db2.gz	LBRSFPYSZIOGJC-SECBINFHSA-N	0	0	190.202	0.959	10	30		ACEERN
O=CC#CC[C@H]1CCOC1	258070739	573600691	/nfs/dbraw/zinc/60/06/91/573600691.db2.gz	FHAQFINYKYYLQE-QMMMGPOBSA-N	0	0	138.166	0.615	10	30		ACEERN
CC[C@@H]1NC(=O)C[C@H]1C#N	259616204	573600716	/nfs/dbraw/zinc/60/07/16/573600716.db2.gz	FKYOHQTVARYOEW-WDSKDSINSA-N	0	0	138.170	0.425	10	30		ACEERN
C=C1C[C@H]2C(=O)NC(=O)N[C@@]12C	238457331	573600739	/nfs/dbraw/zinc/60/07/39/573600739.db2.gz	USQIVZGGFCWCLB-XNCJUZBTSA-N	0	0	166.180	0.161	10	30		ACEERN
COC1(C=NN[C@H](C)CO)CCC1	308329285	573258101	/nfs/dbraw/zinc/25/81/01/573258101.db2.gz	HWQDPHVVJFELKM-MRVPVSSYSA-N	0	0	186.255	0.512	10	30		ACEERN
C#C[C@@H](C)[C@@H](C#CC=O)NC(=O)OC	238319334	573258172	/nfs/dbraw/zinc/25/81/72/573258172.db2.gz	ZWHTYAJXGGAJKF-RKDXNWHRSA-N	0	0	193.202	0.183	10	30		ACEERN
N#C[C@H](N)Cc1nc2cccnc2[nH]1	259398804	573258196	/nfs/dbraw/zinc/25/81/96/573258196.db2.gz	BDSPKCDXNRMSSF-ZCFIWIBFSA-N	0	0	187.206	0.351	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)NCCCCC#N	689940232	573258230	/nfs/dbraw/zinc/25/82/30/573258230.db2.gz	GRQMFMALGAPJAX-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)C#C[C@H]1CCSC1	258262387	573258267	/nfs/dbraw/zinc/25/82/67/573258267.db2.gz	RISVWCWIEMQROG-ZETCQYMHSA-N	0	0	170.233	0.916	10	30		ACEERN
Cc1nc(C)n(C)c1C[C@H](N)C#N	259398797	573258271	/nfs/dbraw/zinc/25/82/71/573258271.db2.gz	BDJBAYYIRDPIJA-QMMMGPOBSA-N	0	0	178.239	0.430	10	30		ACEERN
CC[C@H](C#N)OC(=O)c1cc[nH]n1	308329064	573258345	/nfs/dbraw/zinc/25/83/45/573258345.db2.gz	HQWGUVRXAYGZJN-ZCFIWIBFSA-N	0	0	179.179	0.869	10	30		ACEERN
CON=CC(=O)N(C)[C@@H]1CC1(C)C	308329123	573258433	/nfs/dbraw/zinc/25/84/33/573258433.db2.gz	HRXKNBUVKWDWLX-SSDOTTSWSA-N	0	0	184.239	0.876	10	30		ACEERN
C=CC[C@H](C)[C@H](NN)c1nc[nH]n1	715746015	573258449	/nfs/dbraw/zinc/25/84/49/573258449.db2.gz	CNWFVPWKSZEZNS-BQBZGAKWSA-N	0	0	181.243	0.521	10	30		ACEERN
C[C@H](S)C(=O)NCc1ccon1	235558468	573258493	/nfs/dbraw/zinc/25/84/93/573258493.db2.gz	GOQPGDYGKPSFNL-YFKPBYRVSA-N	0	0	186.236	0.609	10	30		ACEERN
CN1C=CN[C@@]12SC[C@@H]2C#N	238326917	573259215	/nfs/dbraw/zinc/25/92/15/573259215.db2.gz	DKIIFLFGVKDADL-NKWVEPMBSA-N	0	0	167.237	0.533	10	30		ACEERN
CCCn1nccc1[C@@H](O)CC=O	159437092	573259250	/nfs/dbraw/zinc/25/92/50/573259250.db2.gz	NTVGGFNWDWTLRU-VIFPVBQESA-N	0	0	182.223	0.916	10	30		ACEERN
C[C@H](S)C(=O)NCc1cccnn1	235558297	573259252	/nfs/dbraw/zinc/25/92/52/573259252.db2.gz	AGUIPWPKDXQJQT-LURJTMIESA-N	0	0	197.263	0.411	10	30		ACEERN
COC1(C=NN[C@@H](C)CO)CCC1	308329286	573259333	/nfs/dbraw/zinc/25/93/33/573259333.db2.gz	HWQDPHVVJFELKM-QMMMGPOBSA-N	0	0	186.255	0.512	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1CCO1	308329653	573258690	/nfs/dbraw/zinc/25/86/90/573258690.db2.gz	JPTZWXATEJMVHZ-QMMMGPOBSA-N	0	0	185.223	0.094	10	30		ACEERN
C=CC[C@@H]1C=CNN1C	238326887	573258703	/nfs/dbraw/zinc/25/87/03/573258703.db2.gz	HNVDZNIAQFCTIW-SSDOTTSWSA-N	0	0	124.187	0.895	10	30		ACEERN
N#CC[C@H](CO)CCC1OCCO1	142351570	573258862	/nfs/dbraw/zinc/25/88/62/573258862.db2.gz	JBOIFUBNKAMMCW-MRVPVSSYSA-N	0	0	185.223	0.662	10	30		ACEERN
C=CCOCCNC(=O)[C@H]1CCO1	308329652	573258911	/nfs/dbraw/zinc/25/89/11/573258911.db2.gz	JPTZWXATEJMVHZ-MRVPVSSYSA-N	0	0	185.223	0.094	10	30		ACEERN
C=CCOCCNC(=O)CCC=O	308329696	573258919	/nfs/dbraw/zinc/25/89/19/573258919.db2.gz	JSYGLVXELCXELJ-UHFFFAOYSA-N	0	0	185.223	0.284	10	30		ACEERN
COC[C@@H](C#N)OC(=O)[C@@H](C)OC	308329598	573258940	/nfs/dbraw/zinc/25/89/40/573258940.db2.gz	IDWHIBKTEPJULL-RNFRBKRXSA-N	0	0	187.195	0.103	10	30		ACEERN
COC(=O)C(=O)C1=C(C)C1	142301342	573259001	/nfs/dbraw/zinc/25/90/01/573259001.db2.gz	DRRWEJKABZFMIZ-RXMQYKEDSA-N	0	0	140.138	0.305	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N(C)CC#N	308329321	573259133	/nfs/dbraw/zinc/25/91/33/573259133.db2.gz	JJRZVJJWEKJTNE-QMMMGPOBSA-N	0	0	182.223	0.559	10	30		ACEERN
Cc1cc([C@@H]2CCN(C)[C@@H]2C=O)on1	238326742	573259195	/nfs/dbraw/zinc/25/91/95/573259195.db2.gz	HAIIEBJNEZBSBA-RKDXNWHRSA-N	0	0	194.234	0.970	10	30		ACEERN
Nc1c[nH]nc1CS	257982615	573263103	/nfs/dbraw/zinc/26/31/03/573263103.db2.gz	XDRGPRTWKGVCRI-UHFFFAOYSA-N	0	0	129.188	0.422	10	30		ACEERN
C=C/C=C\CN1C(=O)[C@H](OC)[C@H]1C=O	308332310	573263118	/nfs/dbraw/zinc/26/31/18/573263118.db2.gz	FNQRLAIEAPPIOY-UVSMVFJQSA-N	0	0	195.218	0.153	10	30		ACEERN
C[C@@H](CCO)NC(=O)[C@H](C)S	235559298	573263124	/nfs/dbraw/zinc/26/31/24/573263124.db2.gz	DXLFXMQWMPRFSQ-WDSKDSINSA-N	0	0	177.269	0.192	10	30		ACEERN
C=CCN(CC=C)C(=O)[C@@H]1CCO1	308332609	573263160	/nfs/dbraw/zinc/26/31/60/573263160.db2.gz	LQZNTSIJPKUWPY-VIFPVBQESA-N	0	0	181.235	0.976	10	30		ACEERN
C=C[C@@]1(C(=O)OC)[C@H]2C(=O)C=C[C@H]21	238326060	573262420	/nfs/dbraw/zinc/26/24/20/573262420.db2.gz	WXBGUTDLRNQSFW-YNEQXMIYSA-N	0	0	178.187	0.717	10	30		ACEERN
COC(=O)[C@]1(C=O)C[C@@H]1[C@H]1C[C@@H]1C=O	308332264	573262549	/nfs/dbraw/zinc/26/25/49/573262549.db2.gz	DYHMYBGGSKZUER-JIOCBJNQSA-N	0	0	196.202	0.200	10	30		ACEERN
C=CCOC(C)(C)C(=O)NC	238320732	573262627	/nfs/dbraw/zinc/26/26/27/573262627.db2.gz	NAQAZVQIPLHLLR-UHFFFAOYSA-N	0	0	157.213	0.714	10	30		ACEERN
N#CC1(C(=O)C2CCC2)COC1	259058623	573262682	/nfs/dbraw/zinc/26/26/82/573262682.db2.gz	FTLARNPIHFCLEJ-UHFFFAOYSA-N	0	0	165.192	0.896	10	30		ACEERN
C#CCC(CO)CC#C	222975909	573262700	/nfs/dbraw/zinc/26/27/00/573262700.db2.gz	QCQDXFLZGCVLTR-UHFFFAOYSA-N	0	0	122.167	0.642	10	30		ACEERN
C=C1[C@@H](C(=O)NC)C(C)=CC(=O)N1C	238326875	573262735	/nfs/dbraw/zinc/26/27/35/573262735.db2.gz	KAIRUFRGAWCDKM-VIFPVBQESA-N	0	0	194.234	0.281	10	30		ACEERN
CC1=CC(=N/O)/C(=N\O)N=C1	105439178	573262747	/nfs/dbraw/zinc/26/27/47/573262747.db2.gz	XAEWVWSPDOLJNE-LDFAFZTOSA-N	0	0	153.141	0.635	10	30		ACEERN
COC(=O)[C@]1(C=O)C[C@@H]1[C@H]1C[C@H]1C=O	308332265	573262803	/nfs/dbraw/zinc/26/28/03/573262803.db2.gz	DYHMYBGGSKZUER-OORONAJNSA-N	0	0	196.202	0.200	10	30		ACEERN
CC(=NNCCCO)c1cc[nH]n1	308331477	573262816	/nfs/dbraw/zinc/26/28/16/573262816.db2.gz	KSYUEQVMHRLFKL-UHFFFAOYSA-N	0	0	182.227	0.106	10	30		ACEERN
CO[C@@H]1CCN(C)[C@@H]1C#N	238326467	573262819	/nfs/dbraw/zinc/26/28/19/573262819.db2.gz	YQNFMZQTLIOIGY-RNFRBKRXSA-N	0	0	140.186	0.229	10	30		ACEERN
COC(=O)OC1(C#CC=O)CCC1	238326014	573262841	/nfs/dbraw/zinc/26/28/41/573262841.db2.gz	CBZCZEVCUSFESC-UHFFFAOYSA-N	0	0	182.175	0.894	10	30		ACEERN
COC(C)(C)C#CC[C@H](O)CO	238326937	573262885	/nfs/dbraw/zinc/26/28/85/573262885.db2.gz	WAROIJAZMSGNCV-QMMMGPOBSA-N	0	0	172.224	0.158	10	30		ACEERN
C=CCN(CC=C)C(=O)[C@H]1CCO1	308332608	573262968	/nfs/dbraw/zinc/26/29/68/573262968.db2.gz	LQZNTSIJPKUWPY-SECBINFHSA-N	0	0	181.235	0.976	10	30		ACEERN
C=C[C@@H](C)CN(C)C(=O)C=NOC	308332112	573263017	/nfs/dbraw/zinc/26/30/17/573263017.db2.gz	JGTIYZKMXITGDK-MRVPVSSYSA-N	0	0	184.239	0.899	10	30		ACEERN
C=CCO[C@H](O)COC	238327633	573263067	/nfs/dbraw/zinc/26/30/67/573263067.db2.gz	KVKZKRMGDUUNSS-LURJTMIESA-N	0	0	132.159	0.154	10	30		ACEERN
COc1cc(C#N)ccc1[C@H](N)C[NH3+]	238330633	573277496	/nfs/dbraw/zinc/27/74/96/573277496.db2.gz	CWYCTKHMJSFQRJ-SECBINFHSA-N	0	0	191.234	0.525	10	30		ACEERN
COC(=O)C[C@@H](N)c1ccc(C#N)o1	238331351	573277560	/nfs/dbraw/zinc/27/75/60/573277560.db2.gz	KZIFRFNSXBWTML-SSDOTTSWSA-N	0	0	194.190	0.714	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCCNC1	86161405	573277671	/nfs/dbraw/zinc/27/76/71/573277671.db2.gz	AHGJYOYRCLSUNM-VIFPVBQESA-N	0	0	165.240	0.384	10	30		ACEERN
C=C[C@@H](O)c1cn(C)cn1	236097512	573277682	/nfs/dbraw/zinc/27/76/82/573277682.db2.gz	WOUPASMQKHSLOV-SSDOTTSWSA-N	0	0	138.170	0.640	10	30		ACEERN
COc1cc(C#N)cnc1C=O	238330928	573277725	/nfs/dbraw/zinc/27/77/25/573277725.db2.gz	NMZRZGOWSKQYHP-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
O=C[C@@H](O)Cc1ccc(F)cc1	116393857	573277765	/nfs/dbraw/zinc/27/77/65/573277765.db2.gz	CIHWBKWTSRTDCI-VIFPVBQESA-N	0	0	168.167	0.928	10	30		ACEERN
CN(CCC#N)C(=O)c1ncco1	259605646	573277801	/nfs/dbraw/zinc/27/78/01/573277801.db2.gz	IDYXQOXZWHVJON-UHFFFAOYSA-N	0	0	179.179	0.660	10	30		ACEERN
CCN(CC)C1(C#N)CNC1	86161387	573277987	/nfs/dbraw/zinc/27/79/87/573277987.db2.gz	CPNFCNZWCFWSHT-UHFFFAOYSA-N	0	0	153.229	0.194	10	30		ACEERN
CC(C)CN[C@]1(C#N)CCCNC1	86161433	573278006	/nfs/dbraw/zinc/27/80/06/573278006.db2.gz	JGNOQCRTQXOBOS-JTQLQIEISA-N	0	0	181.283	0.878	10	30		ACEERN
Cn1cc(CN2CCC[C@H]2C#N)nn1	236105082	573290185	/nfs/dbraw/zinc/29/01/85/573290185.db2.gz	GMDQTRCMNBMVGI-VIFPVBQESA-N	0	0	191.238	0.303	10	30		ACEERN
C=C(CC=O)[C@H]1CCCS1(=O)=O	258281755	573289650	/nfs/dbraw/zinc/28/96/50/573289650.db2.gz	SPVFFSWUBWKANL-MRVPVSSYSA-N	0	0	188.248	0.709	10	30		ACEERN
O=CCCc1ccc([C@H](O)CO)cc1	257994105	573289987	/nfs/dbraw/zinc/28/99/87/573289987.db2.gz	FWRGOFLJDVLKRW-LLVKDONJSA-N	0	0	194.230	0.844	10	30		ACEERN
C#CC(C#C)(CCCO)OC	238333839	573290019	/nfs/dbraw/zinc/29/00/19/573290019.db2.gz	LIFYRLCFYJCFMG-UHFFFAOYSA-N	0	0	152.193	0.411	10	30		ACEERN
C#CCC[C@H](OC(N)=O)[C@H](O)C=C	212567851	573312248	/nfs/dbraw/zinc/31/22/48/573312248.db2.gz	JDFDWADZBDDCAW-SFYZADRCSA-N	0	0	183.207	0.411	10	30		ACEERN
C=C[C@H]1C=CC(=O)N[C@@H]1C(=O)OC	238344989	573312257	/nfs/dbraw/zinc/31/22/57/573312257.db2.gz	FWZLRXORWWUYOE-XPUUQOCRSA-N	0	0	181.191	0.016	10	30		ACEERN
N#CC1=CC(=O)NCC1=S	307057495	573312379	/nfs/dbraw/zinc/31/23/79/573312379.db2.gz	YROULDVYOIQAAL-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
COC(=O)[C@H]1NC=C(C(C)=O)[C@H]1C	238346284	573311811	/nfs/dbraw/zinc/31/18/11/573311811.db2.gz	NGYIRVVVPOXDOQ-XRGYYRRGSA-N	0	0	183.207	0.240	10	30		ACEERN
C#Cc1ccc(N)c(C)n1	209763844	573311994	/nfs/dbraw/zinc/31/19/94/573311994.db2.gz	WRJVZPYEZHSUTP-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
O=CC[C@@H]1CC=C[C@H]1O	224011635	573312132	/nfs/dbraw/zinc/31/21/32/573312132.db2.gz	QVNUECSBGJGDNB-NKWVEPMBSA-N	0	0	126.155	0.512	10	30		ACEERN
CNC(=O)c1csc(C#N)n1	238345264	573312166	/nfs/dbraw/zinc/31/21/66/573312166.db2.gz	SWSTUDLPCOVINU-UHFFFAOYSA-N	0	0	167.193	0.374	10	30		ACEERN
CO[C@@H]1O[C@@H](C=O)CC=C1C	238345263	573313172	/nfs/dbraw/zinc/31/31/72/573313172.db2.gz	CGIKPOHFOUOTOK-HTQZYQBOSA-N	0	0	156.181	0.893	10	30		ACEERN
CON(C)C(=O)c1cc(C#N)ccn1	238346550	573313201	/nfs/dbraw/zinc/31/32/01/573313201.db2.gz	NELMGABCSIRMCL-UHFFFAOYSA-N	0	0	191.190	0.587	10	30		ACEERN
OCC#C[C@H]1CCSC1	258000963	573312745	/nfs/dbraw/zinc/31/27/45/573312745.db2.gz	AJQKQCJZDZJEAJ-ZETCQYMHSA-N	0	0	142.223	0.735	10	30		ACEERN
C#C[C@H](C)C=O	117042056	573312746	/nfs/dbraw/zinc/31/27/46/573312746.db2.gz	XDIFZBLCRBYDHT-YFKPBYRVSA-N	0	0	82.102	0.455	10	30		ACEERN
C#C[C@@H](C)C=O	117042053	573312765	/nfs/dbraw/zinc/31/27/65/573312765.db2.gz	XDIFZBLCRBYDHT-RXMQYKEDSA-N	0	0	82.102	0.455	10	30		ACEERN
COC(=O)/C=C/C#C[C@@H](C)O	238344781	573312832	/nfs/dbraw/zinc/31/28/32/573312832.db2.gz	XITCNEIANOOORH-PTYLAXBQSA-N	0	0	154.165	0.100	10	30		ACEERN
O=CC1(c2cccnc2)COC1	258627667	573312941	/nfs/dbraw/zinc/31/29/41/573312941.db2.gz	BXEPRACMMMVFEV-UHFFFAOYSA-N	0	0	163.176	0.549	10	30		ACEERN
COc1c(C#N)ccn2c(N)cnc12	238344955	573312942	/nfs/dbraw/zinc/31/29/42/573312942.db2.gz	OJGSYPKHGPEINS-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
C#Cc1c(C)[nH]c(N)cc1=O	209764634	573312949	/nfs/dbraw/zinc/31/29/49/573312949.db2.gz	KLDBWUNKDPSBKL-UHFFFAOYSA-N	0	0	148.165	0.247	10	30		ACEERN
C=CCOCCNc1ccc(N)nn1	308546613	573312950	/nfs/dbraw/zinc/31/29/50/573312950.db2.gz	OCTJZPXNIMKDIO-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
C=CC[C@@H](C=O)C(=O)OC	238346569	573312955	/nfs/dbraw/zinc/31/29/55/573312955.db2.gz	UMQQNVRUEQPCLX-LURJTMIESA-N	0	0	142.154	0.551	10	30		ACEERN
COC(OC)C(F)(F)C=O	258001119	573313047	/nfs/dbraw/zinc/31/30/47/573313047.db2.gz	LZENORIBVAIYTI-UHFFFAOYSA-N	0	0	154.112	0.440	10	30		ACEERN
CN1CCC[C@H]1C(F)(F)C=O	258627570	573313108	/nfs/dbraw/zinc/31/31/08/573313108.db2.gz	XIJGKNVWAUPPMX-LURJTMIESA-N	0	0	163.167	0.915	10	30		ACEERN
CN(C=O)CCCCC=O	238342392	573322510	/nfs/dbraw/zinc/32/25/10/573322510.db2.gz	BAAKHFBPUIEBJY-UHFFFAOYSA-N	0	0	143.186	0.444	10	30		ACEERN
C[C@H](c1cccs1)N(C)C(N)N=N	82955298	573322514	/nfs/dbraw/zinc/32/25/14/573322514.db2.gz	FBTCZPJKNFXOJL-ZCFIWIBFSA-N	0	0	198.295	0.929	10	30		ACEERN
C[C@H]1CCCC[C@H]1NC(N)N=N	82955440	573322519	/nfs/dbraw/zinc/32/25/19/573322519.db2.gz	YAZHKGSULYDQET-NKWVEPMBSA-N	0	0	170.260	0.343	10	30		ACEERN
C=C(C(=O)OC)[C@@H](O)C1CC1	238353000	573322589	/nfs/dbraw/zinc/32/25/89/573322589.db2.gz	UPVSHMSJDNAOKL-SSDOTTSWSA-N	0	0	156.181	0.487	10	30		ACEERN
C#CCCCCNc1ccc(=O)[nH]n1	308552468	573322591	/nfs/dbraw/zinc/32/25/91/573322591.db2.gz	ZPTAVLCAAQTISH-UHFFFAOYSA-N	0	0	191.234	0.985	10	30		ACEERN
CN(c1ccc(F)cc1)C(N)N=N	82955369	573322609	/nfs/dbraw/zinc/32/26/09/573322609.db2.gz	FYKLGHPFVURCPE-UHFFFAOYSA-N	0	0	182.202	0.450	10	30		ACEERN
CON1O[C@H](C(C)=O)C[C@@H]1C#N	238352749	573322638	/nfs/dbraw/zinc/32/26/38/573322638.db2.gz	KOMBWDMWYQSRSK-RQJHMYQMSA-N	0	0	170.168	0.035	10	30		ACEERN
C#C[C@H](C)[NH2+]Cc1c[nH]nc1C(=O)[O-]	308552981	573322644	/nfs/dbraw/zinc/32/26/44/573322644.db2.gz	QZMDQVXEFRHLQN-LURJTMIESA-N	0	0	193.206	0.219	10	30		ACEERN
CCCC[C@@H](C)NC(N)N=N	82955526	573322663	/nfs/dbraw/zinc/32/26/63/573322663.db2.gz	VRDFQHSUYFPQSR-ZCFIWIBFSA-N	0	0	158.249	0.343	10	30		ACEERN
CCN(c1cccc(F)c1)C(N)N=N	82955362	573322680	/nfs/dbraw/zinc/32/26/80/573322680.db2.gz	UTBGHKKLCJZRMJ-UHFFFAOYSA-N	0	0	196.229	0.840	10	30		ACEERN
CO[C@H]1CC(C)C(=O)C1=O	238341860	573322707	/nfs/dbraw/zinc/32/27/07/573322707.db2.gz	LDDBXEMEIMQSSZ-YFKPBYRVSA-N	0	0	142.154	0.806	10	30		ACEERN
CNc1nc(N=[N+]=[N-])nc(NC=O)n1	238352568	573322766	/nfs/dbraw/zinc/32/27/66/573322766.db2.gz	KOGNULXGRQDOFX-UHFFFAOYSA-N	0	0	194.158	0.423	10	30		ACEERN
CCCC[C@H](C)NC(N)N=N	82955527	573322840	/nfs/dbraw/zinc/32/28/40/573322840.db2.gz	VRDFQHSUYFPQSR-LURJTMIESA-N	0	0	158.249	0.343	10	30		ACEERN
COc1cccc(N(C)C(N)N=N)c1	82955371	573322881	/nfs/dbraw/zinc/32/28/81/573322881.db2.gz	PLPUVYPNQMVINU-UHFFFAOYSA-N	0	0	194.238	0.320	10	30		ACEERN
CC[C@H](NC(N)N=N)c1cccs1	82955635	573322937	/nfs/dbraw/zinc/32/29/37/573322937.db2.gz	WGDVJAYNRONNFC-LURJTMIESA-N	0	0	198.295	0.977	10	30		ACEERN
C=C[C@H]1CCC(=O)[C@@H]1O	222660258	573322938	/nfs/dbraw/zinc/32/29/38/573322938.db2.gz	OEICKBIRJLBOLY-CAHLUQPWSA-N	0	0	126.155	0.512	10	30		ACEERN
COc1ccc(C#N)c2[nH]c(=O)[nH]c12	238342058	573323009	/nfs/dbraw/zinc/32/30/09/573323009.db2.gz	LBJRKPVDWPJXKI-UHFFFAOYSA-N	0	0	189.174	0.736	10	30		ACEERN
C=C[C@@H]1CC(O)=C(C(=O)OC)C1	238341276	573323043	/nfs/dbraw/zinc/32/30/43/573323043.db2.gz	WACICLGZKAFCON-BQBZGAKWSA-N	0	0	168.192	0.941	10	30		ACEERN
CNC(=O)N1CCC(C=O)CC1	238341765	573323079	/nfs/dbraw/zinc/32/30/79/573323079.db2.gz	ZXLHNGGXALRSSW-UHFFFAOYSA-N	0	0	170.212	0.237	10	30		ACEERN
Cc1oncc1[C@@H](O)CN(C)CC#N	259608145	573323085	/nfs/dbraw/zinc/32/30/85/573323085.db2.gz	GMFFJIWSZCNJPA-VIFPVBQESA-N	0	0	195.222	0.472	10	30		ACEERN
COc1cncc([C@](C)(O)C=O)c1	124080628	573323117	/nfs/dbraw/zinc/32/31/17/573323117.db2.gz	KFOJSCSYOGVOMI-SECBINFHSA-N	0	0	181.191	0.497	10	30		ACEERN
C[C@H](NC(N)N=N)c1ccccc1	82955419	573323133	/nfs/dbraw/zinc/32/31/33/573323133.db2.gz	QTPUASLWLDFBPA-ZETCQYMHSA-N	0	0	178.239	0.526	10	30		ACEERN
CC[C@@H](C)[C@@H](O)CC=O	117095485	573323176	/nfs/dbraw/zinc/32/31/76/573323176.db2.gz	NFFHPJXLDJGDLH-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
COC(=O)C[C@@H]1CCC(C=O)=C1O	238341549	573323177	/nfs/dbraw/zinc/32/31/77/573323177.db2.gz	NZDQBSWMXILRNQ-YXXZKMSWSA-N	0	0	184.191	0.971	10	30		ACEERN
C=CCCOCc1nc(CNC)no1	308859213	573323191	/nfs/dbraw/zinc/32/31/91/573323191.db2.gz	XTIKWUONSBAKLV-UHFFFAOYSA-N	0	0	197.238	0.882	10	30		ACEERN
N#Cc1ccnc(N)c1O	306601044	573323195	/nfs/dbraw/zinc/32/31/95/573323195.db2.gz	JNWTWCNYMBNDLU-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
Cc1nc(-c2cc(C#N)on2)no1	259419301	573333437	/nfs/dbraw/zinc/33/34/37/573333437.db2.gz	IEKTYGWMPLKRHB-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C[C@H]1OCC[C@H]1C#N	86245130	573333440	/nfs/dbraw/zinc/33/34/40/573333440.db2.gz	BONJSTPZAYYRDZ-RITPCOANSA-N	0	0	111.144	0.935	10	30		ACEERN
COC(=O)[C@@H]1CCC[C@@H](C#CCO)C1	143526637	573334121	/nfs/dbraw/zinc/33/41/21/573334121.db2.gz	HIHNMJNQGGWCMJ-VHSXEESVSA-N	0	0	196.246	0.962	10	30		ACEERN
CO[C@H]1C[C@@H]2CC(=O)C=C[C@@H]2O1	143658091	573334191	/nfs/dbraw/zinc/33/41/91/573334191.db2.gz	UGBAQELHCRUUSG-CNUIFLNQSA-N	0	0	168.192	0.893	10	30		ACEERN
C=C[C@@H](O)[C@@H](C)OCC	143499512	573333624	/nfs/dbraw/zinc/33/36/24/573333624.db2.gz	HOPBRYSLBLEJAS-RNFRBKRXSA-N	0	0	130.187	0.958	10	30		ACEERN
N#C[C@@H]1CCO[C@@H]1[C@H]1CCOC1	86245055	573333667	/nfs/dbraw/zinc/33/36/67/573333667.db2.gz	FIRYIJGSKADLKH-CIUDSAMLSA-N	0	0	167.208	0.952	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@H]1CO	143636876	573333713	/nfs/dbraw/zinc/33/37/13/573333713.db2.gz	WVBSRHKZWGFGDO-BQBZGAKWSA-N	0	0	156.181	0.132	10	30		ACEERN
COP(=O)(OC)O[C@H](C)C=O	238359561	573333791	/nfs/dbraw/zinc/33/37/91/573333791.db2.gz	JCOHONLKFVESEZ-RXMQYKEDSA-N	0	0	182.112	0.991	10	30		ACEERN
C=C1[C@H](C)[C@H]1C(=O)OC	238358534	573333811	/nfs/dbraw/zinc/33/38/11/573333811.db2.gz	KVCRIONPDDXKFX-WDSKDSINSA-N	0	0	126.155	0.982	10	30		ACEERN
C[C@@H]1OCC[C@H]1C#N	86245131	573333860	/nfs/dbraw/zinc/33/38/60/573333860.db2.gz	BONJSTPZAYYRDZ-WDSKDSINSA-N	0	0	111.144	0.935	10	30		ACEERN
C=C[C@H](O)CCCO	117296160	573333866	/nfs/dbraw/zinc/33/38/66/573333866.db2.gz	FFHWDEIIIAGQKO-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
N#Cc1ccc(CNC=O)cc1	78066083	573333944	/nfs/dbraw/zinc/33/39/44/573333944.db2.gz	IZBBASFLIJTIDZ-UHFFFAOYSA-N	0	0	160.176	0.804	10	30		ACEERN
O=C([O-])C#CC[C@H]1CC[NH2+]C1	258007084	573333958	/nfs/dbraw/zinc/33/39/58/573333958.db2.gz	AVLVGTGCHVBQGU-ZETCQYMHSA-N	0	0	153.181	0.074	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)C(C#N)C#N	690043084	573334020	/nfs/dbraw/zinc/33/40/20/573334020.db2.gz	MBWVNXDLYPXDSO-NKWVEPMBSA-N	0	0	164.164	0.254	10	30		ACEERN
C=C[C@@H]1CC[C@@H](O)[C@@H]1C(=O)OC	238358396	573334031	/nfs/dbraw/zinc/33/40/31/573334031.db2.gz	SBIICLJDQBMVNA-BWZBUEFSSA-N	0	0	170.208	0.733	10	30		ACEERN
C#C/C(C)=C\[C@H](C)O	143656315	573334046	/nfs/dbraw/zinc/33/40/46/573334046.db2.gz	KWBZOHFUMTYBNC-RBSILHGTSA-N	0	0	110.156	0.947	10	30		ACEERN
N#CC(=O)NCCc1cccnc1	258630658	573334055	/nfs/dbraw/zinc/33/40/55/573334055.db2.gz	DKNKDSRZMCKTIC-UHFFFAOYSA-N	0	0	175.191	0.264	10	30		ACEERN
COC(=O)[C@H]1CCC[C@@H](C#CCO)C1	143526862	573334102	/nfs/dbraw/zinc/33/41/02/573334102.db2.gz	HIHNMJNQGGWCMJ-UWVGGRQHSA-N	0	0	196.246	0.962	10	30		ACEERN
C=C[C@H](O)[C@@H](C)OCC	143499132	573337030	/nfs/dbraw/zinc/33/70/30/573337030.db2.gz	HOPBRYSLBLEJAS-RQJHMYQMSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@@H]1C(=O)OC	238354860	573337062	/nfs/dbraw/zinc/33/70/62/573337062.db2.gz	SBIICLJDQBMVNA-GJMOJQLCSA-N	0	0	170.208	0.733	10	30		ACEERN
Cc1ncnc2[nH]c(C#N)c(N)c12	259422239	573337064	/nfs/dbraw/zinc/33/70/64/573337064.db2.gz	SPKKGTNZALWDBF-UHFFFAOYSA-N	0	0	173.179	0.720	10	30		ACEERN
COC(=O)Cc1cc(C)ncc1C#N	143652951	573337167	/nfs/dbraw/zinc/33/71/67/573337167.db2.gz	XEDKKMWNDKWEEH-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
COc1nc(C#N)ccc1C#N	238355654	573336681	/nfs/dbraw/zinc/33/66/81/573336681.db2.gz	JKZRRMWFTYWDLT-UHFFFAOYSA-N	0	0	159.148	0.834	10	30		ACEERN
N#Cc1cnccc1NC1(CO)CC1	306613404	573336823	/nfs/dbraw/zinc/33/68/23/573336823.db2.gz	NSTBUILRPURJTH-UHFFFAOYSA-N	0	0	189.218	0.890	10	30		ACEERN
Cc1c(CO)cc(C#N)n1C	135558861	573356613	/nfs/dbraw/zinc/35/66/13/573356613.db2.gz	IGBZPJCZJDVWIB-UHFFFAOYSA-N	0	0	150.181	0.698	10	30		ACEERN
CNC(=O)c1cncc(C#N)c1	39065536	573356643	/nfs/dbraw/zinc/35/66/43/573356643.db2.gz	XKTFHJIMJMIYLT-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
COC1=C(C)O[C@](C)(OC)C1=O	238367376	573356711	/nfs/dbraw/zinc/35/67/11/573356711.db2.gz	NNJQILPCBUFQQJ-QMMMGPOBSA-N	0	0	172.180	0.826	10	30		ACEERN
C[C@H](C#N)OCCN(CC#N)CC#N	308561430	573356735	/nfs/dbraw/zinc/35/67/35/573356735.db2.gz	WEOXVSADEFOPFI-SECBINFHSA-N	0	0	192.222	0.264	10	30		ACEERN
C[C@H](CC#N)N[C@H](C)c1ncnn1C	308561611	573356780	/nfs/dbraw/zinc/35/67/80/573356780.db2.gz	FOXBFXNWFDXJSG-HTQZYQBOSA-N	0	0	193.254	0.768	10	30		ACEERN
C=C[C@H](CC)OC(=O)CNC(C)=O	308363971	573356781	/nfs/dbraw/zinc/35/67/81/573356781.db2.gz	NHGCYJGZZBMBFM-MRVPVSSYSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCN(C)C(=O)c1cncnc1N	308561886	573356812	/nfs/dbraw/zinc/35/68/12/573356812.db2.gz	FRBWLJBYXHWKKQ-UHFFFAOYSA-N	0	0	192.222	0.317	10	30		ACEERN
C=C(Cl)[C@@H](O)CC(=O)OC	238367107	573356157	/nfs/dbraw/zinc/35/61/57/573356157.db2.gz	JMFLLNKZMIMYES-YFKPBYRVSA-N	0	0	164.588	0.663	10	30		ACEERN
N#Cc1ccc(C[NH2+]C2CC(O)C2)o1	135560374	573356204	/nfs/dbraw/zinc/35/62/04/573356204.db2.gz	JALXHSLUGYEFPM-UHFFFAOYSA-N	0	0	192.218	0.764	10	30		ACEERN
CONCc1ccc(C#N)o1	135560894	573356276	/nfs/dbraw/zinc/35/62/76/573356276.db2.gz	GBOZQCWVRQWJRS-UHFFFAOYSA-N	0	0	152.153	0.802	10	30		ACEERN
COC(=O)C1(C#N)CC(=O)C1	82999526	573356366	/nfs/dbraw/zinc/35/63/66/573356366.db2.gz	GEFAHNZBEMYLMH-UHFFFAOYSA-N	0	0	153.137	0.032	10	30		ACEERN
C=C(C)[C@@H](O)CC(=O)OC	238367078	573356407	/nfs/dbraw/zinc/35/64/07/573356407.db2.gz	JWVKBHYRWFNCEI-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(C)[C@@H](C)CO	124178780	573356518	/nfs/dbraw/zinc/35/65/18/573356518.db2.gz	ZYHXYEBLYLPCAF-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
C=CCNC(=O)[C@H](C(=O)OC)C(C)C	258638121	573361312	/nfs/dbraw/zinc/36/13/12/573361312.db2.gz	DSDLIUUUVIUDFY-MRVPVSSYSA-N	0	0	199.250	0.734	10	30		ACEERN
COC1C[C@@](C)(OC)C(=O)C1=O	238368482	573361429	/nfs/dbraw/zinc/36/14/29/573361429.db2.gz	NGQKMJLGNTWLQH-MRVPVSSYSA-N	0	0	172.180	0.780	10	30		ACEERN
COC1=C(C#N)C2=NCC(=O)N2C=C1	238368442	573361448	/nfs/dbraw/zinc/36/14/48/573361448.db2.gz	JDZUASJTYADQHU-UHFFFAOYSA-N	0	0	189.174	0.920	10	30		ACEERN
COC1=CC(=O)C(=O)OC1(C)C	238369233	573360817	/nfs/dbraw/zinc/36/08/17/573360817.db2.gz	PEJHRVAMTXYCFY-UHFFFAOYSA-N	0	0	170.164	0.421	10	30		ACEERN
O=C1C=CCC[C@@H]1O	117709547	573360866	/nfs/dbraw/zinc/36/08/66/573360866.db2.gz	SQTOTUFHUQHDQK-LURJTMIESA-N	0	0	112.128	0.266	10	30		ACEERN
Cn1nncc1C=NNCC1CC1	308363683	573360893	/nfs/dbraw/zinc/36/08/93/573360893.db2.gz	FXYKEHLZIXWNGB-UHFFFAOYSA-N	0	0	179.227	0.149	10	30		ACEERN
COC1=CC(=O)C(C)(C)C1=O	238369318	573360978	/nfs/dbraw/zinc/36/09/78/573360978.db2.gz	NNTDFLDBGCQXCE-UHFFFAOYSA-N	0	0	154.165	0.695	10	30		ACEERN
CN(CCc1cc[nH]c1)C(=O)C#N	258637987	573360981	/nfs/dbraw/zinc/36/09/81/573360981.db2.gz	FQMZWVQNTXEOGU-UHFFFAOYSA-N	0	0	177.207	0.539	10	30		ACEERN
CCOC(=O)c1c(C#N)cnn1C	260243511	573361086	/nfs/dbraw/zinc/36/10/86/573361086.db2.gz	SEUGRNCJBHRHNA-UHFFFAOYSA-N	0	0	179.179	0.468	10	30		ACEERN
C=CCO[C@@H](C)CNc1nnnn1C	308563358	573361093	/nfs/dbraw/zinc/36/10/93/573361093.db2.gz	XHKRHQXIYZNFKT-ZETCQYMHSA-N	0	0	197.242	0.213	10	30		ACEERN
O=C[C@H](O)C(F)(F)F	117723058	573361113	/nfs/dbraw/zinc/36/11/13/573361113.db2.gz	VEHPBCFRFOQIHD-REOHCLBHSA-N	0	0	128.049	0.109	10	30		ACEERN
C=CCN(C)C(N)=S	39077838	573361219	/nfs/dbraw/zinc/36/12/19/573361219.db2.gz	GXQGTKHOKKMQHL-UHFFFAOYSA-N	0	0	130.216	0.348	10	30		ACEERN
C#CCONC(=O)[C@H](C)CCOC	308363431	573361270	/nfs/dbraw/zinc/36/12/70/573361270.db2.gz	MWUMXKKUTVLMLL-MRVPVSSYSA-N	0	0	185.223	0.340	10	30		ACEERN
C[C@@H](CCO)NC1=CC(=O)CCC1	238368735	573361283	/nfs/dbraw/zinc/36/12/83/573361283.db2.gz	SMOYMMYGKKEUAE-QMMMGPOBSA-N	0	0	183.251	0.984	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)C(F)F	308369763	573363741	/nfs/dbraw/zinc/36/37/41/573363741.db2.gz	KACPLZKPOMRWEV-RXMQYKEDSA-N	0	0	194.181	0.098	10	30		ACEERN
COC[C@H](C#N)N(C)CC[C@@H](C)O	308369393	573363774	/nfs/dbraw/zinc/36/37/74/573363774.db2.gz	PQNWLDNGWULPOL-BDAKNGLRSA-N	0	0	186.255	0.228	10	30		ACEERN
COC(=O)C(C)(C)C#CCO	238361625	573363792	/nfs/dbraw/zinc/36/37/92/573363792.db2.gz	FXFPKYRBFXXHPC-UHFFFAOYSA-N	0	0	156.181	0.181	10	30		ACEERN
N#C[C@@H]1CN=CS1	117741163	573363812	/nfs/dbraw/zinc/36/38/12/573363812.db2.gz	XHELHAMONQMCNI-SCSAIBSYSA-N	0	0	112.157	0.654	10	30		ACEERN
C=C1[C@@H](C)[C@H]1C(=O)OC	238361763	573363089	/nfs/dbraw/zinc/36/30/89/573363089.db2.gz	KVCRIONPDDXKFX-RITPCOANSA-N	0	0	126.155	0.982	10	30		ACEERN
CO[C@@H]1C=C(C)C2(OCCO2)[C@@H]1C=O	238360984	573363161	/nfs/dbraw/zinc/36/31/61/573363161.db2.gz	CRNHYNHSCYSVPV-RKDXNWHRSA-N	0	0	198.218	0.520	10	30		ACEERN
COC1(OC)C[C@H]2C(=O)C=C[C@H]21	238362281	573363182	/nfs/dbraw/zinc/36/31/82/573363182.db2.gz	QMRQTKDIUFMUSP-RNFRBKRXSA-N	0	0	168.192	0.751	10	30		ACEERN
COCCNN=Cc1cnccn1	308367690	573363229	/nfs/dbraw/zinc/36/32/29/573363229.db2.gz	OULDGLXROYHGKL-UHFFFAOYSA-N	0	0	180.211	0.047	10	30		ACEERN
CNC(=S)N/N=C/c1ccoc1	238360823	573363451	/nfs/dbraw/zinc/36/34/51/573363451.db2.gz	CWFCCTWCTUXEAI-RUDMXATFSA-N	0	0	183.236	0.707	10	30		ACEERN
COC[C@@H](C#N)N(C)CC[C@@H](C)O	308369397	573363482	/nfs/dbraw/zinc/36/34/82/573363482.db2.gz	PQNWLDNGWULPOL-RKDXNWHRSA-N	0	0	186.255	0.228	10	30		ACEERN
COC[C@@H]1CCN1[C@H](C)C#N	307135070	573363492	/nfs/dbraw/zinc/36/34/92/573363492.db2.gz	PQSVLDTWZRCCDO-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
OC[C@@H](CS)C1CCOCC1	258318673	573363691	/nfs/dbraw/zinc/36/36/91/573363691.db2.gz	XQDBZMGTKKFVNV-QMMMGPOBSA-N	0	0	176.281	0.951	10	30		ACEERN
CCCS(=O)(=O)N(C)CC=NO	714682437	573368944	/nfs/dbraw/zinc/36/89/44/573368944.db2.gz	SBSJOICPTXLDLF-UHFFFAOYSA-N	0	0	194.256	0.118	10	30		ACEERN
C#CCOCCNc1nc(C)ns1	308365492	573369013	/nfs/dbraw/zinc/36/90/13/573369013.db2.gz	HIRKWCXORKEGDL-UHFFFAOYSA-N	0	0	197.263	0.908	10	30		ACEERN
C=C1[C@@H]([C@H](N)C(=O)OC)C1(F)F	238370431	573368372	/nfs/dbraw/zinc/36/83/72/573368372.db2.gz	NKGPHLREYKBWEK-WHFBIAKZSA-N	0	0	177.150	0.308	10	30		ACEERN
COc1nc([NH+]=CN(C)C)cc(=O)[n-]1	308365773	573368406	/nfs/dbraw/zinc/36/84/06/573368406.db2.gz	JTTAAUFGTDCHDR-UHFFFAOYSA-N	0	0	196.210	0.412	10	30		ACEERN
C=C(CO)[C@@H]1CCCOC1	258320084	573368413	/nfs/dbraw/zinc/36/84/13/573368413.db2.gz	WBZAZPFSLOYITP-MRVPVSSYSA-N	0	0	142.198	0.962	10	30		ACEERN
CCC[C@H](C#N)[C@](C)(O)C=O	86328204	573368414	/nfs/dbraw/zinc/36/84/14/573368414.db2.gz	YOKYIEZRJPADCK-HTQZYQBOSA-N	0	0	155.197	0.876	10	30		ACEERN
C=CCNC(=O)Cc1cocn1	74686523	573368425	/nfs/dbraw/zinc/36/84/25/573368425.db2.gz	FFHPFAABRIQIFQ-UHFFFAOYSA-N	0	0	166.180	0.519	10	30		ACEERN
CO[C@@H]1O[C@]2(CCCO2)C[C@@H]1C=O	238370577	573368481	/nfs/dbraw/zinc/36/84/81/573368481.db2.gz	AQIOGPPSUUGNPQ-IWSPIJDZSA-N	0	0	186.207	0.701	10	30		ACEERN
Cn1cc(C=NNCC2CC2)nn1	308365627	573368733	/nfs/dbraw/zinc/36/87/33/573368733.db2.gz	HLKDLCXVQCIUCV-UHFFFAOYSA-N	0	0	179.227	0.149	10	30		ACEERN
C=CCN(CC)C(=O)[C@@H]1COCCN1	133053485	573369752	/nfs/dbraw/zinc/36/97/52/573369752.db2.gz	CUHMNPDUSBMJER-VIFPVBQESA-N	0	0	198.266	0.009	10	30		ACEERN
C=CCOC[C@H](O)CSCCO	238651036	573369861	/nfs/dbraw/zinc/36/98/61/573369861.db2.gz	AOOZEGPLZPDKKS-QMMMGPOBSA-N	0	0	192.280	0.275	10	30		ACEERN
CS(=O)(=O)OCc1cnsn1	117814865	573369879	/nfs/dbraw/zinc/36/98/79/573369879.db2.gz	KAVUJQDUTPJHRQ-UHFFFAOYSA-N	0	0	194.237	0.014	10	30		ACEERN
CC[S@](=O)Nc1c(C#N)cnn1C	307142141	573369192	/nfs/dbraw/zinc/36/91/92/573369192.db2.gz	DNOGVFWZCIVKJJ-ZDUSSCGKSA-N	0	0	198.251	0.387	10	30		ACEERN
C[C@@H](C=O)N1CCO[C@H](C)C1	220071512	573369213	/nfs/dbraw/zinc/36/92/13/573369213.db2.gz	JAIFIQBBWPABLJ-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
N[C@H](C=O)c1ccc2c(c1)OCO2	259429692	573369316	/nfs/dbraw/zinc/36/93/16/573369316.db2.gz	PLSRNGQJJCQKPG-SSDOTTSWSA-N	0	0	179.175	0.614	10	30		ACEERN
O=C[C@@H]1Cc2c(O)cccc2O1	258324801	573369319	/nfs/dbraw/zinc/36/93/19/573369319.db2.gz	WQODYFVHNKYPSN-LURJTMIESA-N	0	0	164.160	0.895	10	30		ACEERN
CCC1(C(=O)N(C)CC(N)=NO)CC1	308563816	573369441	/nfs/dbraw/zinc/36/94/41/573369441.db2.gz	YXHQVZGXURHSSZ-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
C#CCCOC(=O)c1cn[nH]c1C	308366045	573369473	/nfs/dbraw/zinc/36/94/73/573369473.db2.gz	HQTQQSNKPZNPNG-UHFFFAOYSA-N	0	0	178.191	0.898	10	30		ACEERN
CC[C@H](C#N)[C@H](O)C=O	117820626	573369488	/nfs/dbraw/zinc/36/94/88/573369488.db2.gz	MMPCMFGIGAJCDA-PHDIDXHHSA-N	0	0	127.143	0.096	10	30		ACEERN
Cn1cccc1C(=O)C(C#N)C#N	224066060	573369506	/nfs/dbraw/zinc/36/95/06/573369506.db2.gz	YWOZKLFOICXAMA-UHFFFAOYSA-N	0	0	173.175	0.871	10	30		ACEERN
C=C(CO)[C@H]1CCCOC1	258320087	573369510	/nfs/dbraw/zinc/36/95/10/573369510.db2.gz	WBZAZPFSLOYITP-QMMMGPOBSA-N	0	0	142.198	0.962	10	30		ACEERN
N[C@@H](C=O)c1ccc2c(c1)OCO2	259429694	573369529	/nfs/dbraw/zinc/36/95/29/573369529.db2.gz	PLSRNGQJJCQKPG-ZETCQYMHSA-N	0	0	179.175	0.614	10	30		ACEERN
C#CC(=O)[C@@H](C)CC[C@@H](C)O	238380381	573369680	/nfs/dbraw/zinc/36/96/80/573369680.db2.gz	UPUOHXYEHOJAOM-JGVFFNPUSA-N	0	0	154.209	0.986	10	30		ACEERN
COCCC(N)=NO[C@@H]1CCOC1	308365545	573369695	/nfs/dbraw/zinc/36/96/95/573369695.db2.gz	NYHWBIYGNRXNGT-SSDOTTSWSA-N	0	0	188.227	0.101	10	30		ACEERN
N#C[C@H](N)c1ccc2[nH]c(=O)oc2c1	259099834	573381278	/nfs/dbraw/zinc/38/12/78/573381278.db2.gz	PZZMPHDWSJLZDN-LURJTMIESA-N	0	0	189.174	0.644	10	30		ACEERN
C[C@H](C#N)OCCN1CCC(=O)CC1	308567622	573381317	/nfs/dbraw/zinc/38/13/17/573381317.db2.gz	ZFOWZWFRWAAACC-SECBINFHSA-N	0	0	196.250	0.580	10	30		ACEERN
CCN(CCC#N)CCNC(C)=O	308377421	573381336	/nfs/dbraw/zinc/38/13/36/573381336.db2.gz	SWQXKOBXTPZMSC-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
COC(=O)C[C@H]1C[C@H]1C=O	238373853	573380805	/nfs/dbraw/zinc/38/08/05/573380805.db2.gz	DPKJIIZRAUQZMH-RITPCOANSA-N	0	0	142.154	0.385	10	30		ACEERN
CC=C1C(=O)C=C(OC)[C@@H]1O	238372489	573380812	/nfs/dbraw/zinc/38/08/12/573380812.db2.gz	DDMWYJYEOXPDGR-YLWLKBPMSA-N	0	0	154.165	0.263	10	30		ACEERN
COc1nc(C)ccc1[C@H](N)C#N	238372686	573380901	/nfs/dbraw/zinc/38/09/01/573380901.db2.gz	MHANCGBHWKSAOP-MRVPVSSYSA-N	0	0	177.207	0.922	10	30		ACEERN
C[C@@H](C#N)OCCNCc1ccon1	308566736	573380932	/nfs/dbraw/zinc/38/09/32/573380932.db2.gz	YTBCEFFQIBEACV-QMMMGPOBSA-N	0	0	195.222	0.693	10	30		ACEERN
COC(=O)C[C@H]1C[C@@H]1C=O	238373422	573380988	/nfs/dbraw/zinc/38/09/88/573380988.db2.gz	DPKJIIZRAUQZMH-PHDIDXHHSA-N	0	0	142.154	0.385	10	30		ACEERN
C=C[C@@H](C)N=[S@@](N)(=O)CC	404811186	573381127	/nfs/dbraw/zinc/38/11/27/573381127.db2.gz	YHKPSIMCKUSIDU-LHLIQPBNSA-N	0	0	162.258	0.923	10	30		ACEERN
O=C[C@@H]1CCn2cncc2C1	107157395	573381235	/nfs/dbraw/zinc/38/12/35/573381235.db2.gz	YSMHWKCHOUXXGC-SSDOTTSWSA-N	0	0	150.181	0.644	10	30		ACEERN
CO[C@@H](C=O)c1ccncc1	107157457	573382533	/nfs/dbraw/zinc/38/25/33/573382533.db2.gz	UHICBDNQNURJLT-QMMMGPOBSA-N	0	0	151.165	0.968	10	30		ACEERN
CO[C@H](C=O)CC(C)(C)O	238374649	573382566	/nfs/dbraw/zinc/38/25/66/573382566.db2.gz	QFEHQANOGRCGFQ-LURJTMIESA-N	0	0	146.186	0.361	10	30		ACEERN
C=C[C@@](C)(C=O)OC	238374585	573381777	/nfs/dbraw/zinc/38/17/77/573381777.db2.gz	OCIXLHUAMDHDAR-LURJTMIESA-N	0	0	114.144	0.776	10	30		ACEERN
C=CC[C@](C)(CO)OC	238375584	573381845	/nfs/dbraw/zinc/38/18/45/573381845.db2.gz	QWYGSWABNFSUGH-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C=C[C@H](C)N=[S@@](N)(=O)CC	404811187	573381874	/nfs/dbraw/zinc/38/18/74/573381874.db2.gz	YHKPSIMCKUSIDU-QUBYGPBYSA-N	0	0	162.258	0.923	10	30		ACEERN
C=C[C@H](C)[C@H]1NCCCOC1=O	238374657	573381881	/nfs/dbraw/zinc/38/18/81/573381881.db2.gz	AMMNLQHXOOFUOJ-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
COC(=O)C12CC([C@H](N)C#N)(C1)C2	238375282	573381932	/nfs/dbraw/zinc/38/19/32/573381932.db2.gz	RLTCARBVKBAGCC-KXNKJCORSA-N	0	0	180.207	0.181	10	30		ACEERN
C[C@H]1COCCN1C(=O)CCS	235578709	573382004	/nfs/dbraw/zinc/38/20/04/573382004.db2.gz	PKURLIPSVLXXNQ-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C[C@H](C)N=[S@](N)(=O)CC	404811188	573382189	/nfs/dbraw/zinc/38/21/89/573382189.db2.gz	YHKPSIMCKUSIDU-WKEGUHRASA-N	0	0	162.258	0.923	10	30		ACEERN
COCCONCCCCC#N	133206624	573382206	/nfs/dbraw/zinc/38/22/06/573382206.db2.gz	IWEMBZWQXVKKIN-UHFFFAOYSA-N	0	0	172.228	0.848	10	30		ACEERN
C=C[C@H](CC#CCO)OC	238374429	573383742	/nfs/dbraw/zinc/38/37/42/573383742.db2.gz	XDSQIRSXBOLKNU-MRVPVSSYSA-N	0	0	140.182	0.573	10	30		ACEERN
Cc1c(C[C@@](C)(O)C=O)cnn1C	689846464	573382962	/nfs/dbraw/zinc/38/29/62/573382962.db2.gz	SFQCUGQGBRDVMY-SECBINFHSA-N	0	0	182.223	0.221	10	30		ACEERN
C=CC#C[C@](C)(OC)[C@@H](C)O	238374318	573383777	/nfs/dbraw/zinc/38/37/77/573383777.db2.gz	WHGSHRUTIFYGLN-BDAKNGLRSA-N	0	0	154.209	0.962	10	30		ACEERN
COC(=O)c1cc(OC)ncc1C#N	238375918	573383072	/nfs/dbraw/zinc/38/30/72/573383072.db2.gz	HLIDVDJVUSNBDF-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COC1=CCOC12C=CC(=O)C=C2	238375226	573383084	/nfs/dbraw/zinc/38/30/84/573383084.db2.gz	QITRBUIPROMOGY-UHFFFAOYSA-N	0	0	178.187	0.981	10	30		ACEERN
O=CCCn1ccc(=O)c([N+](=O)[O-])c1	133170974	573383098	/nfs/dbraw/zinc/38/30/98/573383098.db2.gz	OAUXASSIJBPNDH-UHFFFAOYSA-N	0	0	196.162	0.346	10	30		ACEERN
CO[C@H](C=O)CC(C)=O	238374820	573383123	/nfs/dbraw/zinc/38/31/23/573383123.db2.gz	ULIAKIRJNLDDLR-LURJTMIESA-N	0	0	130.143	0.179	10	30		ACEERN
C=C[C@@H](C)N=[S@](N)(=O)CC	404811185	573383159	/nfs/dbraw/zinc/38/31/59/573383159.db2.gz	YHKPSIMCKUSIDU-LDWIPMOCSA-N	0	0	162.258	0.923	10	30		ACEERN
CO[C@H](C=O)c1ccnn1C	107158040	573383211	/nfs/dbraw/zinc/38/32/11/573383211.db2.gz	KSJTYCYKKVIBQB-SSDOTTSWSA-N	0	0	154.169	0.307	10	30		ACEERN
N#CCCNOCC(F)(F)F	133191617	573383231	/nfs/dbraw/zinc/38/32/31/573383231.db2.gz	UKXIVAZHFMQVBV-UHFFFAOYSA-N	0	0	168.118	0.984	10	30		ACEERN
C=CCN1CCC[C@](N)(C#N)C1	259434513	573383245	/nfs/dbraw/zinc/38/32/45/573383245.db2.gz	USIBNFFLJVBWER-VIFPVBQESA-N	0	0	165.240	0.489	10	30		ACEERN
COCCON[C@H](C)CC#N	133204722	573383257	/nfs/dbraw/zinc/38/32/57/573383257.db2.gz	QGTLMUMYIDOXRC-SSDOTTSWSA-N	0	0	158.201	0.456	10	30		ACEERN
COC(=O)C12CC[C@@](N)(C#N)C(C1)C2	238375767	573383267	/nfs/dbraw/zinc/38/32/67/573383267.db2.gz	VADCFEPWWVZPJI-YXGXMSFMSA-N	0	0	194.234	0.571	10	30		ACEERN
CC[C@@H](CC#N)C(=O)c1cn(C)nn1	308567181	573383373	/nfs/dbraw/zinc/38/33/73/573383373.db2.gz	IIKRISYFKNMESI-ZETCQYMHSA-N	0	0	192.222	0.938	10	30		ACEERN
Cc1nnn2cc(C#N)cnc12	258641451	573383406	/nfs/dbraw/zinc/38/34/06/573383406.db2.gz	YWMKGOFCDZKGLW-UHFFFAOYSA-N	0	0	159.152	0.304	10	30		ACEERN
CCN1C[C@H](C#N)COC1=O	259434501	573383422	/nfs/dbraw/zinc/38/34/22/573383422.db2.gz	USCJWWMCZBKDFV-LURJTMIESA-N	0	0	154.169	0.598	10	30		ACEERN
CCN1C[C@@H](C#N)COC1=O	259434503	573383463	/nfs/dbraw/zinc/38/34/63/573383463.db2.gz	USCJWWMCZBKDFV-ZCFIWIBFSA-N	0	0	154.169	0.598	10	30		ACEERN
CS(=O)(=O)OCc1ccoc1	118066909	573383540	/nfs/dbraw/zinc/38/35/40/573383540.db2.gz	KPYHSXJOOQBRFV-UHFFFAOYSA-N	0	0	176.193	0.756	10	30		ACEERN
C#CC[C@H](C)NC(=O)NCCOC	308378787	573390606	/nfs/dbraw/zinc/39/06/06/573390606.db2.gz	UADUJEHLOYNQLJ-QMMMGPOBSA-N	0	0	184.239	0.344	10	30		ACEERN
C[C@H](O)[C@H](C)SC[C@@H](N)C#N	235583876	573390632	/nfs/dbraw/zinc/39/06/32/573390632.db2.gz	MAQXYSOEOZFATG-ACZMJKKPSA-N	0	0	174.269	0.340	10	30		ACEERN
Cc1ncc(C#N)c(NN(C)C)n1	306269502	573390699	/nfs/dbraw/zinc/39/06/99/573390699.db2.gz	MNHJFZOOOOFUKA-UHFFFAOYSA-N	0	0	177.211	0.545	10	30		ACEERN
O=CCCC(=O)N1CCCCCO1	308378683	573390704	/nfs/dbraw/zinc/39/07/04/573390704.db2.gz	PECSFBZZLMTCBS-UHFFFAOYSA-N	0	0	185.223	0.910	10	30		ACEERN
CC1(CC=O)COC1	118168386	573390110	/nfs/dbraw/zinc/39/01/10/573390110.db2.gz	HBFAGGYJHPEMOX-UHFFFAOYSA-N	0	0	114.144	0.612	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N[C@H](C)CCO	133283273	573390125	/nfs/dbraw/zinc/39/01/25/573390125.db2.gz	GMSMOVMETBWPCA-RKDXNWHRSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H](C=O)[C@@H]1CC=CC1=O	238379009	573390430	/nfs/dbraw/zinc/39/04/30/573390430.db2.gz	SAJOMRUAWMVBRJ-BQBZGAKWSA-N	0	0	138.166	0.967	10	30		ACEERN
COC1=NC=CCC=C1C=O	238378490	573390488	/nfs/dbraw/zinc/39/04/88/573390488.db2.gz	UNGPXPLPXNAKIJ-SSDOTTSWSA-N	0	0	151.165	0.930	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N[C@@H](C)CCO	133278366	573390539	/nfs/dbraw/zinc/39/05/39/573390539.db2.gz	OMYYEPYLMQRLDP-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[N@H+](CC=O)CC1(O)CCCCC1	714688864	573392276	/nfs/dbraw/zinc/39/22/76/573392276.db2.gz	QBQACFXIOSXFTQ-UHFFFAOYSA-N	0	0	185.267	0.812	10	30		ACEERN
C=C1CC(C(=O)OC)C(=O)C[C@@H]1O	238378623	573392319	/nfs/dbraw/zinc/39/23/19/573392319.db2.gz	FAYIKXWYIUULDH-ZETCQYMHSA-N	0	0	184.191	0.682	10	30		ACEERN
CC(=NN)c1ccc(N)c([N+](=O)[O-])c1	308570592	573392323	/nfs/dbraw/zinc/39/23/23/573392323.db2.gz	KADRHZBWCGQTMR-UHFFFAOYSA-N	0	0	194.194	0.860	10	30		ACEERN
N[C@@H](C=O)c1ccc2[nH]cnc2c1	259094323	573392336	/nfs/dbraw/zinc/39/23/36/573392336.db2.gz	APFDMKGQDGTZRC-ZETCQYMHSA-N	0	0	175.191	0.762	10	30		ACEERN
C[C@H]1OC(C=O)O[C@@H]1C	118325240	573392354	/nfs/dbraw/zinc/39/23/54/573392354.db2.gz	PVNBCJCYXGYYRI-RFZPGFLSSA-N	0	0	130.143	0.335	10	30		ACEERN
COC(=O)c1c[nH]c(=O)c([C@@H]2CO2)c1	238378465	573392425	/nfs/dbraw/zinc/39/24/25/573392425.db2.gz	GWXUAKXUIKVQAQ-ZETCQYMHSA-N	0	0	195.174	0.233	10	30		ACEERN
COC(=O)C1=CC(=O)[C@@]2(C)CCCN12	238379313	573392439	/nfs/dbraw/zinc/39/24/39/573392439.db2.gz	OBHRRIXXQIHKEE-SNVBAGLBSA-N	0	0	195.218	0.481	10	30		ACEERN
C[C@@H](O)/C=C/CCC=O	238379712	573392577	/nfs/dbraw/zinc/39/25/77/573392577.db2.gz	YJFGKLJGXKYBFY-OHCKJTPYSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@H](O)[C@@H](C)C=O	238378391	573392631	/nfs/dbraw/zinc/39/26/31/573392631.db2.gz	VRMFXJMSSGHVBD-BQBZGAKWSA-N	0	0	128.171	0.758	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)c1cccnc1	238378755	573392666	/nfs/dbraw/zinc/39/26/66/573392666.db2.gz	PNTUGZWJXQAZJN-IONNQARKSA-N	0	0	165.192	0.950	10	30		ACEERN
C=C(C)C(=O)O[C@H](C)C=O	118328981	573392676	/nfs/dbraw/zinc/39/26/76/573392676.db2.gz	DYBFNOGJZRAJKE-ZCFIWIBFSA-N	0	0	142.154	0.693	10	30		ACEERN
CCNC(=O)NCCN[C@@H](C#N)CC	308569119	573392683	/nfs/dbraw/zinc/39/26/83/573392683.db2.gz	JGOIKNJDEIUMLW-MRVPVSSYSA-N	0	0	198.270	0.197	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N[C@H](C)CCO	133283478	573392767	/nfs/dbraw/zinc/39/27/67/573392767.db2.gz	GMSMOVMETBWPCA-BDAKNGLRSA-N	0	0	198.266	0.669	10	30		ACEERN
COC(=O)c1c[nH]c(=O)c([C@H]2CO2)c1	238378482	573392773	/nfs/dbraw/zinc/39/27/73/573392773.db2.gz	GWXUAKXUIKVQAQ-SSDOTTSWSA-N	0	0	195.174	0.233	10	30		ACEERN
C=CC[C@@H]1N[C@H](C(=O)OC)CC[C@H]1O	308379336	573392825	/nfs/dbraw/zinc/39/28/25/573392825.db2.gz	VIINGMYBPNQUFI-XHNCKOQMSA-N	0	0	199.250	0.217	10	30		ACEERN
Cc1ncnc2c(C#N)n[nH]c12	259437356	573392892	/nfs/dbraw/zinc/39/28/92/573392892.db2.gz	MOUWCCUDBJPXIH-UHFFFAOYSA-N	0	0	159.152	0.533	10	30		ACEERN
NN=C(NC1CC1)c1ccncc1F	83094423	573397341	/nfs/dbraw/zinc/39/73/41/573397341.db2.gz	HODRTHXUHDAXFM-UHFFFAOYSA-N	0	0	194.213	0.593	10	30		ACEERN
C#CCN(CC)C(=O)c1cc(N)c[nH]1	129863670	573397357	/nfs/dbraw/zinc/39/73/57/573397357.db2.gz	PKNJOCOEKGPGHZ-UHFFFAOYSA-N	0	0	191.234	0.692	10	30		ACEERN
C[C@]1(C2CC2)CC(=O)N(CC=O)N1	257810221	573397405	/nfs/dbraw/zinc/39/74/05/573397405.db2.gz	AGGRBBXKTBFBQL-SECBINFHSA-N	0	0	182.223	0.091	10	30		ACEERN
N#CCN(CC#N)c1cccnc1C#N	129828635	573397444	/nfs/dbraw/zinc/39/74/44/573397444.db2.gz	FVJUSIQJVSFXRU-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
C=C(Cl)[C@H](O)COC	238385833	573397485	/nfs/dbraw/zinc/39/74/85/573397485.db2.gz	YDSFXISMPZZIHQ-RXMQYKEDSA-N	0	0	136.578	0.746	10	30		ACEERN
CO[C@]12C=CC(=O)C=C1CCO2	238386975	573397621	/nfs/dbraw/zinc/39/76/21/573397621.db2.gz	YMTYHELNXZGGJW-VIFPVBQESA-N	0	0	166.176	0.815	10	30		ACEERN
Cc1cn(C)c([C@@H](C#N)N(C)C)n1	259611187	573397646	/nfs/dbraw/zinc/39/76/46/573397646.db2.gz	FZVRSLCEPMZPLM-MRVPVSSYSA-N	0	0	178.239	0.855	10	30		ACEERN
CO[C@@H]1C=C(C(C)=O)[C@@H](OC)O1	238385537	573397787	/nfs/dbraw/zinc/39/77/87/573397787.db2.gz	HZRWUVIEXRWGBB-YUMQZZPRSA-N	0	0	172.180	0.477	10	30		ACEERN
C=CCN1C(=O)C[C@H](CO)[C@H]1C	259440502	573409477	/nfs/dbraw/zinc/40/94/77/573409477.db2.gz	ONHZDDDSXMTAEU-HTQZYQBOSA-N	0	0	169.224	0.402	10	30		ACEERN
CC#C[C@H](CO)OC	238381805	573409598	/nfs/dbraw/zinc/40/95/98/573409598.db2.gz	VLEYOBKHHXXFAX-ZCFIWIBFSA-N	0	0	114.144	0.017	10	30		ACEERN
Cn1nc(CC#N)cc1N	107217428	573409627	/nfs/dbraw/zinc/40/96/27/573409627.db2.gz	OCOVQJJSYSKBGM-UHFFFAOYSA-N	0	0	136.158	0.068	10	30		ACEERN
CC#C[C@H](O)[C@@]1(OC)C=C[C@@H](OC)O1	238381114	573408998	/nfs/dbraw/zinc/40/89/98/573408998.db2.gz	BQKAHBQWXAELPV-LPEHRKFASA-N	0	0	198.218	0.272	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@H]1C(=O)OCCO	308576815	573409067	/nfs/dbraw/zinc/40/90/67/573409067.db2.gz	HVUCXDFEDDHPBX-APPZFPTMSA-N	0	0	198.218	0.303	10	30		ACEERN
C#CCN[C@H](C#N)c1c(C)n[nH]c1C	83116939	573409070	/nfs/dbraw/zinc/40/90/70/573409070.db2.gz	WHFSPXSBRXXLNA-SECBINFHSA-N	0	0	188.234	0.814	10	30		ACEERN
COC(=O)[C@@]1(C)CC(=O)C=CO1	118550368	573409090	/nfs/dbraw/zinc/40/90/90/573409090.db2.gz	IAQUTCHQOAAEPA-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
CN[C@@H](C#N)c1c(C)n[nH]c1C	83116894	573409179	/nfs/dbraw/zinc/40/91/79/573409179.db2.gz	CFPRRWXCDHSYMK-ZETCQYMHSA-N	0	0	164.212	0.811	10	30		ACEERN
CN[C@H](C#N)c1c(C)n[nH]c1C	83116893	573409233	/nfs/dbraw/zinc/40/92/33/573409233.db2.gz	CFPRRWXCDHSYMK-SSDOTTSWSA-N	0	0	164.212	0.811	10	30		ACEERN
C=CCN1C(=O)C[C@H](CO)[C@@H]1C	259440504	573409311	/nfs/dbraw/zinc/40/93/11/573409311.db2.gz	ONHZDDDSXMTAEU-JGVFFNPUSA-N	0	0	169.224	0.402	10	30		ACEERN
COCCOc1cnccc1C#N	135619649	573409458	/nfs/dbraw/zinc/40/94/58/573409458.db2.gz	ZOXZRNNIBSWLKQ-UHFFFAOYSA-N	0	0	178.191	0.978	10	30		ACEERN
CCn1nc2c(c1C#N)COC2	258646847	573410224	/nfs/dbraw/zinc/41/02/24/573410224.db2.gz	ZFHHJYBDNVRJPX-UHFFFAOYSA-N	0	0	163.180	0.805	10	30		ACEERN
CC#Cc1nnc([C@H](N)COC)o1	238382643	573410227	/nfs/dbraw/zinc/41/02/27/573410227.db2.gz	DJDQFJGLFCDNIA-ZCFIWIBFSA-N	0	0	181.195	0.087	10	30		ACEERN
C#CCON[C@H](CCC)C(=O)OCC	308577315	573410287	/nfs/dbraw/zinc/41/02/87/573410287.db2.gz	NGZNWFWSGFLLRK-SECBINFHSA-N	0	0	199.250	0.873	10	30		ACEERN
C=C[C@H](C)[C@H](CO)OC	238382637	573410330	/nfs/dbraw/zinc/41/03/30/573410330.db2.gz	UAWSSJWVDSZYPU-BQBZGAKWSA-N	0	0	130.187	0.816	10	30		ACEERN
N#CC[C@@H](N)[C@@H](O)c1ccc(O)cc1	259610978	573410395	/nfs/dbraw/zinc/41/03/95/573410395.db2.gz	GTKJKHUUIDAEKD-ZJUUUORDSA-N	0	0	192.218	0.667	10	30		ACEERN
COC(=O)C1=CNC=C(C(C)=O)C1	238382355	573410525	/nfs/dbraw/zinc/41/05/25/573410525.db2.gz	VRRMWKAHXGPNCR-UHFFFAOYSA-N	0	0	181.191	0.510	10	30		ACEERN
CO[C@@]1(CC=O)CCCO1	238382242	573410637	/nfs/dbraw/zinc/41/06/37/573410637.db2.gz	ZOBJMWVYIJTCBF-ZETCQYMHSA-N	0	0	144.170	0.729	10	30		ACEERN
C=C[C@H](COC)NCC(=O)OCC	308384812	573410665	/nfs/dbraw/zinc/41/06/65/573410665.db2.gz	WILREMREFKLQKE-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
N#CC[C@@H](N)[C@H](O)c1ccc(O)cc1	259610969	573410686	/nfs/dbraw/zinc/41/06/86/573410686.db2.gz	GTKJKHUUIDAEKD-NXEZZACHSA-N	0	0	192.218	0.667	10	30		ACEERN
C=C[C@@H]1CO[C@@H]([C@@H](O)C=C)[C@H]1CCO	308578046	573410725	/nfs/dbraw/zinc/41/07/25/573410725.db2.gz	IKMYTMDOEHCDEA-VPOLOUISSA-N	0	0	198.262	0.733	10	30		ACEERN
C=C[C@@H](COC)NCC(=O)OCC	308384813	573410736	/nfs/dbraw/zinc/41/07/36/573410736.db2.gz	WILREMREFKLQKE-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C[C@H]1C(C#N)C(=O)CN1C	107217501	573410816	/nfs/dbraw/zinc/41/08/16/573410816.db2.gz	SYHYLGBLBBTCCP-NTSWFWBYSA-N	0	0	138.170	0.029	10	30		ACEERN
COc1cccc(OC)c1C=NN	308387888	573417348	/nfs/dbraw/zinc/41/73/48/573417348.db2.gz	YCLRHQCQFIAIJP-UHFFFAOYSA-N	0	0	180.207	0.996	10	30		ACEERN
C[C@H](C#N)c1cc(N)n(C)n1	107218597	573417360	/nfs/dbraw/zinc/41/73/60/573417360.db2.gz	SMQQFZCJPIAPPS-RXMQYKEDSA-N	0	0	150.185	0.629	10	30		ACEERN
C=C(CO)C[C@@H]1CCOC1	258335281	573417536	/nfs/dbraw/zinc/41/75/36/573417536.db2.gz	XGKWYORJRGJDPX-QMMMGPOBSA-N	0	0	142.198	0.962	10	30		ACEERN
C=C[C@@H](O)[C@H]1CS1	34075372	573417569	/nfs/dbraw/zinc/41/75/69/573417569.db2.gz	JNLJUICNJNWSBC-RFZPGFLSSA-N	0	0	116.185	0.649	10	30		ACEERN
C#CCONC(=O)[C@H]1CCC[C@@H]1C[NH3+]	308579289	573417604	/nfs/dbraw/zinc/41/76/04/573417604.db2.gz	OHOMKYCFZMXPMG-BDAKNGLRSA-N	0	0	196.250	0.042	10	30		ACEERN
CC[C@@H]1[C@@H](O)[C@H](C#N)CN1C	107219706	573417626	/nfs/dbraw/zinc/41/76/26/573417626.db2.gz	DGJMRNAVWVORIR-PRJMDXOYSA-N	0	0	154.213	0.211	10	30		ACEERN
C=C[C@@H](C)[C@H](CO)OC	238383220	573417685	/nfs/dbraw/zinc/41/76/85/573417685.db2.gz	UAWSSJWVDSZYPU-RQJHMYQMSA-N	0	0	130.187	0.816	10	30		ACEERN
C=C(CO)C[C@H]1CCOC1	258335276	573417796	/nfs/dbraw/zinc/41/77/96/573417796.db2.gz	XGKWYORJRGJDPX-MRVPVSSYSA-N	0	0	142.198	0.962	10	30		ACEERN
C[C@@H](C#N)c1cc(N)n(C)n1	107218594	573417825	/nfs/dbraw/zinc/41/78/25/573417825.db2.gz	SMQQFZCJPIAPPS-YFKPBYRVSA-N	0	0	150.185	0.629	10	30		ACEERN
COc1ncc(C#N)n1-c1ccon1	259446133	573417828	/nfs/dbraw/zinc/41/78/28/573417828.db2.gz	VWQILALODLLYAU-UHFFFAOYSA-N	0	0	190.162	0.741	10	30		ACEERN
CN=C1NC(=O)[C@H](C2(C)CCC2)N1	686128467	573417836	/nfs/dbraw/zinc/41/78/36/573417836.db2.gz	BSCHDSDKCNFPLB-ZCFIWIBFSA-N	0	0	181.239	0.250	10	30		ACEERN
C[C@H](C#N)c1cc(=O)[nH]n1C	107218646	573417971	/nfs/dbraw/zinc/41/79/71/573417971.db2.gz	RVAGFIWHRMKVRK-RXMQYKEDSA-N	0	0	151.169	0.340	10	30		ACEERN
N#CC1CN(C2CC2)CCC1=O	107221382	573421995	/nfs/dbraw/zinc/42/19/95/573421995.db2.gz	CWALHYPYDWKIJZ-SSDOTTSWSA-N	0	0	164.208	0.563	10	30		ACEERN
CO[C@@H]1CCCN[C@H]1CC#N	238399499	573421469	/nfs/dbraw/zinc/42/14/69/573421469.db2.gz	JDBUFGARQRPDQZ-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H]1[C@@H](C#N)[C@H](O)CN1C1CC1	107221917	573421571	/nfs/dbraw/zinc/42/15/71/573421571.db2.gz	VOSBXFWNRZEKEJ-FTLITQJKSA-N	0	0	166.224	0.354	10	30		ACEERN
C=C[C@H](O)CCC=O	118726046	573421572	/nfs/dbraw/zinc/42/15/72/573421572.db2.gz	YIZRARSWIQQYMC-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C[C@H](C#N)CN[C@H](C)c1nncn1C	50418837	573421592	/nfs/dbraw/zinc/42/15/92/573421592.db2.gz	HRKTZTWOMSQNLG-HTQZYQBOSA-N	0	0	193.254	0.625	10	30		ACEERN
C[C@H]1C(=O)[C@H](C#N)CN1C1CC1	107221364	573422137	/nfs/dbraw/zinc/42/21/37/573422137.db2.gz	NCCCLYJWZDGOEN-NKWVEPMBSA-N	0	0	164.208	0.562	10	30		ACEERN
C#CCC[C@@H](NN)[C@@H]1CCCCO1	133685013	573421648	/nfs/dbraw/zinc/42/16/48/573421648.db2.gz	DENNRBVLWCPVBC-ZJUUUORDSA-N	0	0	182.267	0.801	10	30		ACEERN
N#CC1CCN(C2CC2)CC1=O	107221374	573422145	/nfs/dbraw/zinc/42/21/45/573422145.db2.gz	BZKPDQOOPNPKST-SSDOTTSWSA-N	0	0	164.208	0.563	10	30		ACEERN
C=CCCC[C@@H](NN)c1cn(C)nn1	308496271	573421860	/nfs/dbraw/zinc/42/18/60/573421860.db2.gz	SXUSSNWTJPBIJT-MRVPVSSYSA-N	0	0	195.270	0.676	10	30		ACEERN
C#CCC[C@H](NN)[C@@H]1CCCCO1	133684828	573421925	/nfs/dbraw/zinc/42/19/25/573421925.db2.gz	DENNRBVLWCPVBC-UWVGGRQHSA-N	0	0	182.267	0.801	10	30		ACEERN
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CC[N@@H+]1CCC[C@H]1C#CC(=O)[O-]	258028904	573426788	/nfs/dbraw/zinc/42/67/88/573426788.db2.gz	BXCYBEZXJDJCJO-QMMMGPOBSA-N	0	0	167.208	0.559	10	30		ACEERN
CC(C)[C@H]1C(=O)[C@@H](C#N)CN1C	107221851	573426828	/nfs/dbraw/zinc/42/68/28/573426828.db2.gz	GQUJCLCJEXRBEW-YUMQZZPRSA-N	0	0	166.224	0.665	10	30		ACEERN
O=C[C@@H]1C[C@H](O)c2ccccc2[C@@H]1O	144170860	573426869	/nfs/dbraw/zinc/42/68/69/573426869.db2.gz	DSGLWEFWUBHTNV-BKDNQFJXSA-N	0	0	192.214	0.972	10	30		ACEERN
C=C(CC[NH+]1CCN(C)CC1)C(=O)[O-]	258028654	573426872	/nfs/dbraw/zinc/42/68/72/573426872.db2.gz	OVGMTRWAIXLKHL-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
C#CCNC(=S)N[C@H](CC)CC#C	308389292	573426876	/nfs/dbraw/zinc/42/68/76/573426876.db2.gz	YTJCNYKCEINBQS-SECBINFHSA-N	0	0	194.303	0.886	10	30		ACEERN
C[C@H](C#N)CN1CCOCC1=O	86433287	573426878	/nfs/dbraw/zinc/42/68/78/573426878.db2.gz	KMYMTQVZQIDCNA-SSDOTTSWSA-N	0	0	168.196	0.005	10	30		ACEERN
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C#CC(C)(C)OC[C@@H](C)O	238392055	573430572	/nfs/dbraw/zinc/43/05/72/573430572.db2.gz	AQMVILRLXDHQEX-SSDOTTSWSA-N	0	0	142.198	0.796	10	30		ACEERN
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C=C(C[C@@H]1CC[N@@H+](C)C1)C(=O)[O-]	258028979	573429935	/nfs/dbraw/zinc/42/99/35/573429935.db2.gz	BYUGFQSOMQELOQ-QMMMGPOBSA-N	0	0	169.224	0.969	10	30		ACEERN
CC[N@@H+]1CCC[C@@H]1C#CC(=O)[O-]	258028901	573430063	/nfs/dbraw/zinc/43/00/63/573430063.db2.gz	BXCYBEZXJDJCJO-MRVPVSSYSA-N	0	0	167.208	0.559	10	30		ACEERN
COc1cc2c(cc1C#N)C(=O)NC2	238393256	573430168	/nfs/dbraw/zinc/43/01/68/573430168.db2.gz	MNQINKDWXYPGPT-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
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Cc1cc(/C(N)=N/O)cc2nc[nH]c12	118846012	573430301	/nfs/dbraw/zinc/43/03/01/573430301.db2.gz	UNYGQWJJDJGJTP-UHFFFAOYSA-N	0	0	190.206	0.966	10	30		ACEERN
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C[C@@H](CO)CN1CCCC(=O)O1	257812351	573430495	/nfs/dbraw/zinc/43/04/95/573430495.db2.gz	BMGXJACTOODSJO-SSDOTTSWSA-N	0	0	173.212	0.169	10	30		ACEERN
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CN(C)c1cc(C#N)cc(N)n1	258655470	573441811	/nfs/dbraw/zinc/44/18/11/573441811.db2.gz	ZVZOWZFMDMZPDJ-UHFFFAOYSA-N	0	0	162.196	0.601	10	30		ACEERN
CCOC(CNCCC#N)OCC	308390859	573441818	/nfs/dbraw/zinc/44/18/18/573441818.db2.gz	ZJGYESFNKWGNTF-UHFFFAOYSA-N	0	0	186.255	0.889	10	30		ACEERN
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C#C[C@](C)(O)C[C@@H](C)O	238397864	573442014	/nfs/dbraw/zinc/44/20/14/573442014.db2.gz	ZLQDXXAPLOIEMU-RQJHMYQMSA-N	0	0	128.171	0.142	10	30		ACEERN
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C=CCOCC[NH2+]C/C=C(/C)C(=O)[O-]	308586429	573444913	/nfs/dbraw/zinc/44/49/13/573444913.db2.gz	MJVOPZVVPDQZJQ-WTKPLQERSA-N	0	0	199.250	0.810	10	30		ACEERN
CC[C@H](C)[C@@H](CO)[NH2+]CC#CCOC	308585955	573444944	/nfs/dbraw/zinc/44/49/44/573444944.db2.gz	IISXWNUKFJAKNK-WDEREUQCSA-N	0	0	199.294	0.633	10	30		ACEERN
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COCCN1C[C@@H](C#N)CCC1=O	259103799	573445459	/nfs/dbraw/zinc/44/54/59/573445459.db2.gz	RPLGHVYJQFQIQR-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#C[C@@]([NH3+])(Cc1ccccc1)C(=O)[O-]	142587635	573445546	/nfs/dbraw/zinc/44/55/46/573445546.db2.gz	MDRSVUQHSGGBCL-LLVKDONJSA-N	0	0	189.214	0.644	10	30		ACEERN
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CCOc1cncc(C#N)n1	260302310	573453448	/nfs/dbraw/zinc/45/34/48/573453448.db2.gz	VWTJATDAWLWCOK-UHFFFAOYSA-N	0	0	149.153	0.747	10	30		ACEERN
C=CC[C@@H](CO)[C@@H](CO)OCOC	142525306	573453467	/nfs/dbraw/zinc/45/34/67/573453467.db2.gz	UZRLGOOVQOKHPB-DTWKUNHWSA-N	0	0	190.239	0.152	10	30		ACEERN
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C#CCONCC(=O)N1CCCCC1	308590730	573453620	/nfs/dbraw/zinc/45/36/20/573453620.db2.gz	VGUNUBLKMYXRLC-UHFFFAOYSA-N	0	0	196.250	0.153	10	30		ACEERN
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N#Cc1cncn1-c1ccon1	259456013	573453732	/nfs/dbraw/zinc/45/37/32/573453732.db2.gz	XDJCMEPPCHGZRG-UHFFFAOYSA-N	0	0	160.136	0.732	10	30		ACEERN
C=CC[C@@H]1O[C@@H]1CO	34574298	573453779	/nfs/dbraw/zinc/45/37/79/573453779.db2.gz	YOVZDDKWHHGULM-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
Cc1nc(N)nn1CCC#N	86475304	573453818	/nfs/dbraw/zinc/45/38/18/573453818.db2.gz	IAOKTBLRNYLYND-UHFFFAOYSA-N	0	0	151.173	0.082	10	30		ACEERN
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CC[C@H](CN1C[C@H](C#N)CC1=O)OC	308591343	573453914	/nfs/dbraw/zinc/45/39/14/573453914.db2.gz	VQVVHAKUCSOFRQ-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN(CC)C(=O)C1(C#N)CC1	130172632	573458303	/nfs/dbraw/zinc/45/83/03/573458303.db2.gz	ZBTCLFJOLMUWQD-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
C[C@H]1CO[C@@H](CCC=O)O1	142592355	573458304	/nfs/dbraw/zinc/45/83/04/573458304.db2.gz	XETPZADFKGQTCN-NKWVEPMBSA-N	0	0	144.170	0.727	10	30		ACEERN
C=CCN1CCC([NH3+])(C(=O)[O-])CC1	259455019	573458306	/nfs/dbraw/zinc/45/83/06/573458306.db2.gz	WLJQVJNUOCCLEE-UHFFFAOYSA-N	0	0	184.239	0.050	10	30		ACEERN
C[C@@H]1CO[C@H](CCC=O)O1	142591758	573458522	/nfs/dbraw/zinc/45/85/22/573458522.db2.gz	XETPZADFKGQTCN-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
Cn1nccc1-c1cc(C#N)on1	259455714	573458545	/nfs/dbraw/zinc/45/85/45/573458545.db2.gz	LKXSWMBJLBSMGI-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C[C@@H](O)C#CC(C)(C)O	142587719	573458567	/nfs/dbraw/zinc/45/85/67/573458567.db2.gz	YEOCNQXRWJUNRH-ZCFIWIBFSA-N	0	0	128.171	0.142	10	30		ACEERN
CN1N(CCC=O)C(=O)CC1(C)C	257817792	573458704	/nfs/dbraw/zinc/45/87/04/573458704.db2.gz	DTMQBDSQGMISCS-UHFFFAOYSA-N	0	0	184.239	0.433	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1ccns1	717434372	573458836	/nfs/dbraw/zinc/45/88/36/573458836.db2.gz	UGVWOOCCVTZHGS-LURJTMIESA-N	0	0	198.247	0.420	10	30		ACEERN
COCCOC[C@H]1OCCC[C@H]1C#N	308591816	573458844	/nfs/dbraw/zinc/45/88/44/573458844.db2.gz	PIIQGIPIRSWIKL-VHSXEESVSA-N	0	0	199.250	0.968	10	30		ACEERN
C=CCO[C@@H](C)CNC=CC(=O)OC	393665494	573458859	/nfs/dbraw/zinc/45/88/59/573458859.db2.gz	HSGFELYVHFBMNR-UDIARPCQSA-N	0	0	199.250	0.854	10	30		ACEERN
C[C@H]1CC(=O)[C@@H](C)C(=O)[C@@H]1C#N	142624455	573459637	/nfs/dbraw/zinc/45/96/37/573459637.db2.gz	YSTZGRNGCGCXQB-RRKCRQDMSA-N	0	0	165.192	0.940	10	30		ACEERN
C[C@@H](NC(=O)C#CC[NH3+])C1(C)CC1	717437153	573459678	/nfs/dbraw/zinc/45/96/78/573459678.db2.gz	JNLILJAKBFFXGH-MRVPVSSYSA-N	0	0	180.251	0.253	10	30		ACEERN
C[C@@H]1OC(=O)C[C@@H]2[C@@H](C=O)OC[C@H]12	238402471	573459707	/nfs/dbraw/zinc/45/97/07/573459707.db2.gz	YVSHWBRTLDCIEU-RULNZFCNSA-N	0	0	184.191	0.152	10	30		ACEERN
C[C@@H](O)Cc1nc(C#N)c(C#N)[nH]1	238402703	573459881	/nfs/dbraw/zinc/45/98/81/573459881.db2.gz	ALRIZZIQEOQSHS-RXMQYKEDSA-N	0	0	176.179	0.076	10	30		ACEERN
C[C@H]1OCC(=O)C1=O	137632242	573459900	/nfs/dbraw/zinc/45/99/00/573459900.db2.gz	CFSQWBZBSNEGCJ-GSVOUGTGSA-N	0	0	114.100	0.374	10	30		ACEERN
C=CC1=N[C@@H](CO)[C@@H](C=C)O1	212489685	573459919	/nfs/dbraw/zinc/45/99/19/573459919.db2.gz	IZFSBROZVUFQDL-NKWVEPMBSA-N	0	0	153.181	0.517	10	30		ACEERN
C[C@H](O)C#CC(C)(C)O	142588854	573459927	/nfs/dbraw/zinc/45/99/27/573459927.db2.gz	YEOCNQXRWJUNRH-LURJTMIESA-N	0	0	128.171	0.142	10	30		ACEERN
C[C@@H]1C=C[C@@H](O)C[C@@H]1C=O	238403632	573459954	/nfs/dbraw/zinc/45/99/54/573459954.db2.gz	QEMMIRMKEYWCML-BWZBUEFSSA-N	0	0	140.182	0.758	10	30		ACEERN
COCCOC[C@@H]1OCCC[C@@H]1C#N	308591818	573459993	/nfs/dbraw/zinc/45/99/93/573459993.db2.gz	PIIQGIPIRSWIKL-ZJUUUORDSA-N	0	0	199.250	0.968	10	30		ACEERN
C[C@H](O)COC[C@H](S)CS	142601429	573460029	/nfs/dbraw/zinc/46/00/29/573460029.db2.gz	CJZWYHABDSRGBI-WDSKDSINSA-N	0	0	182.310	0.612	10	30		ACEERN
N#Cc1cnc2c(C3CC3)nnn2c1	257815359	573460173	/nfs/dbraw/zinc/46/01/73/573460173.db2.gz	CSZFTTWZYAJXRX-UHFFFAOYSA-N	0	0	185.190	0.873	10	30		ACEERN
COCCOCCOC(C)(C)C=O	387557540	573460258	/nfs/dbraw/zinc/46/02/58/573460258.db2.gz	WMOGHMZZHMQSQH-UHFFFAOYSA-N	0	0	190.239	0.644	10	30		ACEERN
C=C[C@H](CO)N/C=C/C(=O)OCC	717437150	573460338	/nfs/dbraw/zinc/46/03/38/573460338.db2.gz	JMKUBJCEFRANPC-HQZHTGGTSA-N	0	0	185.223	0.200	10	30		ACEERN
CN1CCC2=C(C1)C(=O)CC(=O)C2	142614586	573460350	/nfs/dbraw/zinc/46/03/50/573460350.db2.gz	BORRHOQBXZISEG-UHFFFAOYSA-N	0	0	179.219	0.551	10	30		ACEERN
C[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC=O	238403863	573460742	/nfs/dbraw/zinc/46/07/42/573460742.db2.gz	CXWRNQSVHDLHHB-ACZMJKKPSA-N	0	0	156.181	0.773	10	30		ACEERN
C=C[C@@H](CO)N[C@H](CC)C(=O)OC	717438376	573460816	/nfs/dbraw/zinc/46/08/16/573460816.db2.gz	YGQCOFMOJUWZAU-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](CO)N[C@@H](CC)C(=O)OC	717438380	573460829	/nfs/dbraw/zinc/46/08/29/573460829.db2.gz	YGQCOFMOJUWZAU-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCCN1C(=O)O[C@@H](C)[C@@H]1O	238402795	573460917	/nfs/dbraw/zinc/46/09/17/573460917.db2.gz	DUPGJZOUYSEJHJ-BQBZGAKWSA-N	0	0	171.196	0.722	10	30		ACEERN
CN(CCC#N)Cc1cnc(N)nc1	308592153	573461060	/nfs/dbraw/zinc/46/10/60/573461060.db2.gz	WEVXCMNLWMYKQQ-UHFFFAOYSA-N	0	0	191.238	0.404	10	30		ACEERN
C#CCCC(=O)NC[C@](C)(O)C1CC1	308592145	573461168	/nfs/dbraw/zinc/46/11/68/573461168.db2.gz	WEPLPEOBNQYLNE-NSHDSACASA-N	0	0	195.262	0.677	10	30		ACEERN
COCCOC[C@@H]1OCCC[C@H]1C#N	308591815	573461299	/nfs/dbraw/zinc/46/12/99/573461299.db2.gz	PIIQGIPIRSWIKL-UWVGGRQHSA-N	0	0	199.250	0.968	10	30		ACEERN
CC[C@@]1(C)CC(=O)N(CCC=O)O1	257814996	573461379	/nfs/dbraw/zinc/46/13/79/573461379.db2.gz	CRSVNUYXIPNXRG-VIFPVBQESA-N	0	0	185.223	0.908	10	30		ACEERN
O=C[C@]1(O)CCc2cc(O)ccc2C1	257820680	573467722	/nfs/dbraw/zinc/46/77/22/573467722.db2.gz	FVAXURZCTAEIDW-NSHDSACASA-N	0	0	192.214	0.811	10	30		ACEERN
C=CC[C@H]1NC[C@@H](C)OC1=O	238405754	573467772	/nfs/dbraw/zinc/46/77/72/573467772.db2.gz	YIIVPGZZXVQJOQ-RNFRBKRXSA-N	0	0	155.197	0.466	10	30		ACEERN
C[C@@H](O)CCN1CCCC(=O)O1	257815830	573467819	/nfs/dbraw/zinc/46/78/19/573467819.db2.gz	DAESTMKBWRNZML-SSDOTTSWSA-N	0	0	173.212	0.311	10	30		ACEERN
N#Cc1ncn(-c2cccnc2C#N)n1	130095889	573467112	/nfs/dbraw/zinc/46/71/12/573467112.db2.gz	CZDZTLOIBCRRRA-UHFFFAOYSA-N	0	0	196.173	0.406	10	30		ACEERN
O=C([O-])[C@@H](CS)[C@@H]1CC[NH2+]C1	258035586	573467193	/nfs/dbraw/zinc/46/71/93/573467193.db2.gz	GTEAIZWFXVFPRO-RITPCOANSA-N	0	0	175.253	0.227	10	30		ACEERN
N#CC(=O)CCc1ncco1	259461338	573467205	/nfs/dbraw/zinc/46/72/05/573467205.db2.gz	ABIACXGQCFYDKJ-UHFFFAOYSA-N	0	0	150.137	0.700	10	30		ACEERN
C[C@@H](C#N)OCCn1cnc(C#N)n1	308592534	573467384	/nfs/dbraw/zinc/46/73/84/573467384.db2.gz	PQZKEZVQRJOTSR-ZETCQYMHSA-N	0	0	191.194	0.078	10	30		ACEERN
O=C([O-])[C@H](CS)[C@@H]1CC[NH2+]C1	258035583	573467614	/nfs/dbraw/zinc/46/76/14/573467614.db2.gz	GTEAIZWFXVFPRO-PHDIDXHHSA-N	0	0	175.253	0.227	10	30		ACEERN
Cc1[nH]c(-c2ccnn2C)nc1C#N	259465395	573472138	/nfs/dbraw/zinc/47/21/38/573472138.db2.gz	MFDJDIXYAXBRLK-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C=C[C@@H](O)[C@@H](C)C#N	238410028	573472184	/nfs/dbraw/zinc/47/21/84/573472184.db2.gz	ODKCFMMRYVZBNS-NTSWFWBYSA-N	0	0	111.144	0.693	10	30		ACEERN
C=CC#C[C@@](C)(OC)[C@@H](C)O	238409997	573472206	/nfs/dbraw/zinc/47/22/06/573472206.db2.gz	WHGSHRUTIFYGLN-RKDXNWHRSA-N	0	0	154.209	0.962	10	30		ACEERN
C=CCO[C@H](C)C[NH2+]CC(=C)C(=O)[O-]	308583589	573472293	/nfs/dbraw/zinc/47/22/93/573472293.db2.gz	KZZHXEATBKVLIZ-SECBINFHSA-N	0	0	199.250	0.808	10	30		ACEERN
C#C[C@@](C)(OC)[C@H](C)O	238409968	573472336	/nfs/dbraw/zinc/47/23/36/573472336.db2.gz	OKBODYZYBISMPX-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
C[C@H]1CC[C@H](CO)CN1C(=O)CC#N	688725143	573472367	/nfs/dbraw/zinc/47/23/67/573472367.db2.gz	NVUHJZRBXHVKEX-IUCAKERBSA-N	0	0	196.250	0.519	10	30		ACEERN
N#Cc1cnc2c(n1)SCC2	259465561	573472389	/nfs/dbraw/zinc/47/23/89/573472389.db2.gz	AQCIYUDJMKIVOA-UHFFFAOYSA-N	0	0	163.205	0.996	10	30		ACEERN
C[C@@H](CO)CN[C@H](C)C#N	83386070	573472447	/nfs/dbraw/zinc/47/24/47/573472447.db2.gz	LDMVDCPWCUXWKK-RNFRBKRXSA-N	0	0	142.202	0.116	10	30		ACEERN
C[C@@H](C#N)c1ncn(C)n1	259465588	573472470	/nfs/dbraw/zinc/47/24/70/573472470.db2.gz	AQUNDGNQUPDGDJ-YFKPBYRVSA-N	0	0	136.158	0.442	10	30		ACEERN
C=C(C)C[C@H](CO)[C@@H](C)O	238410096	573472608	/nfs/dbraw/zinc/47/26/08/573472608.db2.gz	DZVQUYAADBYLBY-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
COc1cc(C#N)cc(CON)c1	238410015	573472628	/nfs/dbraw/zinc/47/26/28/573472628.db2.gz	BMGZMYFPMJNTJN-UHFFFAOYSA-N	0	0	178.191	0.957	10	30		ACEERN
C[C@@H]1CC[C@H](CO)CN1C(=O)CC#N	688725128	573472642	/nfs/dbraw/zinc/47/26/42/573472642.db2.gz	NVUHJZRBXHVKEX-BDAKNGLRSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(=O)c1nonc1C#N	259465497	573472666	/nfs/dbraw/zinc/47/26/66/573472666.db2.gz	AOYWBJHHRRNRAX-UHFFFAOYSA-N	0	0	137.098	0.144	10	30		ACEERN
N#Cc1noc2cncnc12	259462787	573472753	/nfs/dbraw/zinc/47/27/53/573472753.db2.gz	PIUIZHDZOPIAIJ-UHFFFAOYSA-N	0	0	146.109	0.489	10	30		ACEERN
N#C[C@@]1(N)CCN(C[C@H]2CCCO2)C1	259468798	573481356	/nfs/dbraw/zinc/48/13/56/573481356.db2.gz	QNBHZMSHKMNGFK-ZJUUUORDSA-N	0	0	195.266	0.092	10	30		ACEERN
CC#CCC[C@H](NN)[C@@H]1C[C@H]1OC	689962833	573481398	/nfs/dbraw/zinc/48/13/98/573481398.db2.gz	RIBVPTRSRHIDCC-LPEHRKFASA-N	0	0	182.267	0.657	10	30		ACEERN
Cn1cc2nc(C#N)cc-2[nH]1	259467057	573481421	/nfs/dbraw/zinc/48/14/21/573481421.db2.gz	AYDHMKTZYWLMIO-UHFFFAOYSA-N	0	0	146.153	0.773	10	30		ACEERN
C=CCN1CC[C@@H](C#N)OC1=O	259466731	573480586	/nfs/dbraw/zinc/48/05/86/573480586.db2.gz	XOFMCFCCQSMWMY-ZETCQYMHSA-N	0	0	166.180	0.907	10	30		ACEERN
N#CCc1nc(CO)c2n1CCCC2	259469187	573480676	/nfs/dbraw/zinc/48/06/76/573480676.db2.gz	NXPOVXRSDRXHAE-UHFFFAOYSA-N	0	0	191.234	0.778	10	30		ACEERN
Nc1cccn2c(CS)nnc12	258674969	573480958	/nfs/dbraw/zinc/48/09/58/573480958.db2.gz	YFJUGLJWZFKCLK-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
C[C@@H]1CCC[C@@]1(C#N)NCCO	83393537	573480977	/nfs/dbraw/zinc/48/09/77/573480977.db2.gz	WLZLOBAWRQBXSO-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
C[N@@H+]1CC[C@H](CNC(C)(C)C#N)C1	258676300	573481047	/nfs/dbraw/zinc/48/10/47/573481047.db2.gz	BXIUITBDWGSXCM-SECBINFHSA-N	0	0	181.283	0.830	10	30		ACEERN
C#CCN[C@@H](C#N)c1cnn(C)c1C	86552325	573481062	/nfs/dbraw/zinc/48/10/62/573481062.db2.gz	SKKSDTCBSRJTIU-JTQLQIEISA-N	0	0	188.234	0.516	10	30		ACEERN
N#CCc1ccc(C#N)[nH]1	259467012	573481264	/nfs/dbraw/zinc/48/12/64/573481264.db2.gz	AXIJHLZTORDINU-UHFFFAOYSA-N	0	0	131.138	0.952	10	30		ACEERN
C[NH+](C)CCNC[C@@H](C#N)CCC#N	308595902	573481291	/nfs/dbraw/zinc/48/12/91/573481291.db2.gz	MNCLBLRJSYMQFT-SNVBAGLBSA-N	0	0	194.282	0.581	10	30		ACEERN
CCCO/C=C\C(=O)C(=O)OC	142826906	573481300	/nfs/dbraw/zinc/48/13/00/573481300.db2.gz	YGPXMHLXDDYLFC-XQRVVYSFSA-N	0	0	172.180	0.669	10	30		ACEERN
C[C@](C#N)(NCCO)C1CCC1	393528896	573481313	/nfs/dbraw/zinc/48/13/13/573481313.db2.gz	VARRLAWIKPTVKX-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
CC(C)CN1C(=O)CCN1CC=O	257818559	573484315	/nfs/dbraw/zinc/48/43/15/573484315.db2.gz	FCDYSSWOXOFNJE-UHFFFAOYSA-N	0	0	184.239	0.291	10	30		ACEERN
Cc1c([C@@H](N)C#N)cnn1C	86552275	573484323	/nfs/dbraw/zinc/48/43/23/573484323.db2.gz	JLHDDPPQERKNJR-ZETCQYMHSA-N	0	0	150.185	0.252	10	30		ACEERN
CN1CCC[C@@H](O)[C@H]1CC#N	259469751	573484346	/nfs/dbraw/zinc/48/43/46/573484346.db2.gz	BDGDWPUUORVWFI-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C#CCONCc1ncnn1CCC	308597104	573484356	/nfs/dbraw/zinc/48/43/56/573484356.db2.gz	ZIESYEUZHKERRW-UHFFFAOYSA-N	0	0	194.238	0.343	10	30		ACEERN
O=C(CS)Nc1cc[nH]c1	258677279	573484422	/nfs/dbraw/zinc/48/44/22/573484422.db2.gz	KMGPWVDSEKPVDC-UHFFFAOYSA-N	0	0	156.210	0.883	10	30		ACEERN
Cc1[nH]nc(F)c1C#N	259471095	573483551	/nfs/dbraw/zinc/48/35/51/573483551.db2.gz	BNHCWPDZQGDRGQ-UHFFFAOYSA-N	0	0	125.106	0.729	10	30		ACEERN
CC(C)(O)C#CC#CCCCCO	223103482	573483618	/nfs/dbraw/zinc/48/36/18/573483618.db2.gz	GIWRTRVRWUIEIA-UHFFFAOYSA-N	0	0	180.247	0.927	10	30		ACEERN
Cc1onc2c1CN[C@H]2C#N	259471097	573483717	/nfs/dbraw/zinc/48/37/17/573483717.db2.gz	BNKBQYDXRXJGEH-LURJTMIESA-N	0	0	149.153	0.651	10	30		ACEERN
C[C@@H]1C[C@@H](C#N)C1=O	238415459	573484043	/nfs/dbraw/zinc/48/40/43/573484043.db2.gz	VVGGETXEQFARSZ-UHNVWZDZSA-N	0	0	109.128	0.735	10	30		ACEERN
C[C@@H]1CN(CCC#N)S(=O)(=O)C1	86549810	573484071	/nfs/dbraw/zinc/48/40/71/573484071.db2.gz	CVGHMMLPHLSZMA-SSDOTTSWSA-N	0	0	188.252	0.182	10	30		ACEERN
C[C@H]1C(=O)C=C2CCC(=O)N21	238414863	573484142	/nfs/dbraw/zinc/48/41/42/573484142.db2.gz	RCQOWMFOMVNDMS-YFKPBYRVSA-N	0	0	151.165	0.464	10	30		ACEERN
CC#CCC[C@H](NN)[C@H]1C[C@@H]1OC	689962836	573484177	/nfs/dbraw/zinc/48/41/77/573484177.db2.gz	RIBVPTRSRHIDCC-UTLUCORTSA-N	0	0	182.267	0.657	10	30		ACEERN
C=CC[NH2+]C1CC(C(=O)[O-])C1	259106679	573484189	/nfs/dbraw/zinc/48/41/89/573484189.db2.gz	AYFNJUSPHRNGTE-UHFFFAOYSA-N	0	0	155.197	0.625	10	30		ACEERN
CCN[C@H](C#N)c1cnn(C)c1C	86552281	573484263	/nfs/dbraw/zinc/48/42/63/573484263.db2.gz	MUVJYEMOTRITFG-SECBINFHSA-N	0	0	178.239	0.903	10	30		ACEERN
COC(=O)CC(CC#N)(OC)OC	258044409	573496114	/nfs/dbraw/zinc/49/61/14/573496114.db2.gz	QKXRYOQHHHCBNX-UHFFFAOYSA-N	0	0	187.195	0.452	10	30		ACEERN
C[C@@H](O)C(C)(C)COS(C)(=O)=O	238420755	573496154	/nfs/dbraw/zinc/49/61/54/573496154.db2.gz	PLAOAJMBLBLMPY-ZCFIWIBFSA-N	0	0	196.268	0.370	10	30		ACEERN
C=C=C(C#CC[C@@H](C)O)[C@H](C)O	238425904	573495363	/nfs/dbraw/zinc/49/53/63/573495363.db2.gz	XMBRJSMUOHNFDQ-BDAKNGLRSA-N	0	0	166.220	0.853	10	30		ACEERN
C#CCCOC(=O)[C@H]1C[C@H]1[N+](=O)[O-]	308397336	573496170	/nfs/dbraw/zinc/49/61/70/573496170.db2.gz	FUYOLAMVZLAJFM-NKWVEPMBSA-N	0	0	183.163	0.218	10	30		ACEERN
C#C[C@H](O)C(C)(C)[C@@H](C)O	238420932	573495504	/nfs/dbraw/zinc/49/55/04/573495504.db2.gz	CDNMSZLPEBORQE-RQJHMYQMSA-N	0	0	142.198	0.388	10	30		ACEERN
CC1C[NH+](CC#CC(=O)[O-])C1	717457492	573495531	/nfs/dbraw/zinc/49/55/31/573495531.db2.gz	VUXONIGRLAIAOJ-UHFFFAOYSA-N	0	0	153.181	0.026	10	30		ACEERN
C[C@@]12CCC(=O)N1C=CC(=O)C2	238421800	573495601	/nfs/dbraw/zinc/49/56/01/573495601.db2.gz	BKTYBJIYMQKHKQ-VIFPVBQESA-N	0	0	165.192	0.854	10	30		ACEERN
CN(C(=O)C#N)c1ccccn1	258694443	573495717	/nfs/dbraw/zinc/49/57/17/573495717.db2.gz	MOJOAPMDGMHXLV-UHFFFAOYSA-N	0	0	161.164	0.568	10	30		ACEERN
C#CCCC(=O)N[C@H](CO)CC=C	308393674	573495742	/nfs/dbraw/zinc/49/57/42/573495742.db2.gz	BZGRVIBTJOCOKU-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C[C@@H](C#N)NC(=O)N[C@H](C)C#N	238420839	573495749	/nfs/dbraw/zinc/49/57/49/573495749.db2.gz	ANVZAOOMNFQXTJ-OLQVQODUSA-N	0	0	166.184	0.110	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCOCC1	83426191	573495883	/nfs/dbraw/zinc/49/58/83/573495883.db2.gz	JVZCECSUUSBKNG-JTQLQIEISA-N	0	0	178.235	0.672	10	30		ACEERN
C#CCCC(=O)N[C@@H](CO)CC=C	308393673	573495989	/nfs/dbraw/zinc/49/59/89/573495989.db2.gz	BZGRVIBTJOCOKU-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
CN(C(=O)CS)c1ccncc1	258710690	573503626	/nfs/dbraw/zinc/50/36/26/573503626.db2.gz	OMPJAPYOBHXHAL-UHFFFAOYSA-N	0	0	182.248	0.974	10	30		ACEERN
N#CCN(CC#N)C[C@@H]1CCCO1	308397939	573502995	/nfs/dbraw/zinc/50/29/95/573502995.db2.gz	GIRMPHLSYQTADS-VIFPVBQESA-N	0	0	179.223	0.515	10	30		ACEERN
N#CCC(=O)ON1CCCC1	78507016	573503006	/nfs/dbraw/zinc/50/30/06/573503006.db2.gz	WXBOLPILTFNBJD-UHFFFAOYSA-N	0	0	154.169	0.454	10	30		ACEERN
COC(=O)c1oc(C)c(C#N)c1N	259477935	573503009	/nfs/dbraw/zinc/50/30/09/573503009.db2.gz	NLDXUTDMEDIGME-UHFFFAOYSA-N	0	0	180.163	0.829	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](O)[C@@H](C)C1	235610243	573503280	/nfs/dbraw/zinc/50/32/80/573503280.db2.gz	VYJNVYPOOFJFHU-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
C=C[C@@](C)(O)[C@@H](C)CCO	224213043	573503369	/nfs/dbraw/zinc/50/33/69/573503369.db2.gz	GXXZXEBLLMJXIF-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
Cn1cncc1-c1cc(C#N)no1	259479331	573503403	/nfs/dbraw/zinc/50/34/03/573503403.db2.gz	ACRNHMZMBDEQSD-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C[C@@H](S)CCC(=O)NC(N)=O	238420147	573503528	/nfs/dbraw/zinc/50/35/28/573503528.db2.gz	AQKPERXMCKNORZ-SCSAIBSYSA-N	0	0	176.241	0.280	10	30		ACEERN
[NH3+][C@@H](c1ccccc1)c1cc(=O)o[n-]1	107320909	573503546	/nfs/dbraw/zinc/50/35/46/573503546.db2.gz	KZFOFHTXIBYHSD-JTQLQIEISA-N	0	0	190.202	0.989	10	30		ACEERN
C/C(=C\C=N\N(C)C)[C@H](C)O	238419092	573503554	/nfs/dbraw/zinc/50/35/54/573503554.db2.gz	FNYHYUWJNKKSMS-PXRXIAQOSA-N	0	0	156.229	0.861	10	30		ACEERN
Cc1nc2occn2c1[C@@H](N)C#N	259480746	573503559	/nfs/dbraw/zinc/50/35/59/573503559.db2.gz	AHFVQWDUVMOPRW-LURJTMIESA-N	0	0	176.179	0.759	10	30		ACEERN
C#CCNC(=O)[C@@H](C#N)CC1CC1	308398391	573503603	/nfs/dbraw/zinc/50/36/03/573503603.db2.gz	GPTXMRYYXUNKQZ-SECBINFHSA-N	0	0	176.219	0.676	10	30		ACEERN
C[C@H](O)[C@H](O)CCCC=O	238420120	573503608	/nfs/dbraw/zinc/50/36/08/573503608.db2.gz	FQFGVHQAQPGPFV-NKWVEPMBSA-N	0	0	146.186	0.097	10	30		ACEERN
CC(C)[C@@H]1CN(CCS)C(=O)N1	259478674	573505590	/nfs/dbraw/zinc/50/55/90/573505590.db2.gz	OMSNTEROJXWLQX-ZETCQYMHSA-N	0	0	188.296	0.966	10	30		ACEERN
C#CCOCCC(=O)N(C)CC#N	308399853	573505632	/nfs/dbraw/zinc/50/56/32/573505632.db2.gz	GKPHHTVBPFUFAT-UHFFFAOYSA-N	0	0	180.207	0.008	10	30		ACEERN
CCC[C@@H](C(=O)OCC#N)N(C)C	308396150	573504920	/nfs/dbraw/zinc/50/49/20/573504920.db2.gz	DGLXKYBHNIZDHR-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C=CCCOC(=O)[C@H]1C[C@H]1[N+](=O)[O-]	308400080	573504974	/nfs/dbraw/zinc/50/49/74/573504974.db2.gz	HTZYYJJIFXILBG-NKWVEPMBSA-N	0	0	185.179	0.771	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CC[C@H]2C[C@H]21	308400253	573505015	/nfs/dbraw/zinc/50/50/15/573505015.db2.gz	GPXZXFGPAMIKDH-DJLDLDEBSA-N	0	0	181.235	0.808	10	30		ACEERN
C#CCN(CC)Cc1nnc(C)[nH]1	308399543	573505153	/nfs/dbraw/zinc/50/51/53/573505153.db2.gz	HKNXRPGKZYBNLT-UHFFFAOYSA-N	0	0	178.239	0.568	10	30		ACEERN
CC(=O)N1CCN(CS)CC1	258709278	573505202	/nfs/dbraw/zinc/50/52/02/573505202.db2.gz	SEBSRTZNGUIZOV-UHFFFAOYSA-N	0	0	174.269	0.038	10	30		ACEERN
C[C@H](O)C/N=C/c1cccnc1	238420151	573505208	/nfs/dbraw/zinc/50/52/08/573505208.db2.gz	LVEPJCIPVPWIFL-LBTPYSACSA-N	0	0	164.208	0.881	10	30		ACEERN
CC#CCCOC(=O)[C@H](CC)CO	308400280	573505216	/nfs/dbraw/zinc/50/52/16/573505216.db2.gz	GRWQDNQRNCLPFS-SECBINFHSA-N	0	0	184.235	0.962	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)[C@H](C)OC	308399464	573505224	/nfs/dbraw/zinc/50/52/24/573505224.db2.gz	GJIOPFFSRQNYOJ-IUCAKERBSA-N	0	0	183.251	0.939	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCCC(=O)C1	86600483	573505237	/nfs/dbraw/zinc/50/52/37/573505237.db2.gz	QWLXCNFNPOIGTD-SECBINFHSA-N	0	0	191.234	0.847	10	30		ACEERN
N#Cc1ccnc(CF)n1	258501007	573505370	/nfs/dbraw/zinc/50/53/70/573505370.db2.gz	KUZOFXHNGZIVLN-UHFFFAOYSA-N	0	0	137.117	0.818	10	30		ACEERN
COc1cc(O)c(CON)cc1C#N	258050264	573505401	/nfs/dbraw/zinc/50/54/01/573505401.db2.gz	KLVRQAMZTSRQLP-UHFFFAOYSA-N	0	0	194.190	0.663	10	30		ACEERN
O=CCc1cnc(CCCO)o1	258048893	573505419	/nfs/dbraw/zinc/50/54/19/573505419.db2.gz	KTZRKAPYZXWTNW-UHFFFAOYSA-N	0	0	169.180	0.341	10	30		ACEERN
CN[C@H](C#N)CN(C)CCC1CC1	308396271	573505421	/nfs/dbraw/zinc/50/54/21/573505421.db2.gz	DRAZCLBYTKFIHY-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CO[C@]12CCC(=O)[C@]1(C)C[C@@H](C=O)O2	238418825	573505425	/nfs/dbraw/zinc/50/54/25/573505425.db2.gz	IESLPZPHTRDKNE-HGNGGELXSA-N	0	0	198.218	0.686	10	30		ACEERN
CO[C@H](C)c1n[nH]c(CC#N)n1	86591939	573505459	/nfs/dbraw/zinc/50/54/59/573505459.db2.gz	BQQZTKYMQRUWAH-RXMQYKEDSA-N	0	0	166.184	0.578	10	30		ACEERN
CCNC(=S)NN=Cc1ncc[nH]1	308399829	573505507	/nfs/dbraw/zinc/50/55/07/573505507.db2.gz	GKLKMOHJDJUBOE-UHFFFAOYSA-N	0	0	197.267	0.228	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@@H](CCC)C(=O)[O-]	717506152	573606577	/nfs/dbraw/zinc/60/65/77/573606577.db2.gz	XWZBPZXISPKLDL-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
O=C[C@H]1CCc2cnnn2C1	107325127	573506612	/nfs/dbraw/zinc/50/66/12/573506612.db2.gz	HYQGYQMERPKASZ-LURJTMIESA-N	0	0	151.169	0.039	10	30		ACEERN
C[C@@H]1O[C@@]1(C=O)C(F)(F)F	238420109	573506639	/nfs/dbraw/zinc/50/66/39/573506639.db2.gz	DSSACYWTMGMMJV-IUYQGCFVSA-N	0	0	154.087	0.905	10	30		ACEERN
N#Cc1ccc(CC=O)cn1	107324536	573506720	/nfs/dbraw/zinc/50/67/20/573506720.db2.gz	HHUIYHKJXMTTCV-UHFFFAOYSA-N	0	0	146.149	0.695	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)[C@@H](C)OC	308399460	573506722	/nfs/dbraw/zinc/50/67/22/573506722.db2.gz	GJIOPFFSRQNYOJ-DTWKUNHWSA-N	0	0	183.251	0.939	10	30		ACEERN
Cc1ncoc1-c1nonc1C#N	259479180	573506725	/nfs/dbraw/zinc/50/67/25/573506725.db2.gz	AAOKRTOQZACLEB-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CCC[N@H+]1C	258049125	573506759	/nfs/dbraw/zinc/50/67/59/573506759.db2.gz	CZWYZBWLLYOJIX-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
C[C@@H]1O[C@@]1(C(N)=O)c1ccccc1	238419810	573506773	/nfs/dbraw/zinc/50/67/73/573506773.db2.gz	TUFALWQHQLVFSJ-OIBJUYFYSA-N	0	0	177.203	0.786	10	30		ACEERN
N#CC(=O)NCc1cc[nH]c1	258714966	573506955	/nfs/dbraw/zinc/50/69/55/573506955.db2.gz	OXSWPWKCXMHZAT-UHFFFAOYSA-N	0	0	149.153	0.154	10	30		ACEERN
CN(CCc1ccccn1)C(=O)C#N	258717352	573506967	/nfs/dbraw/zinc/50/69/67/573506967.db2.gz	PDFGSHLHOOALLG-UHFFFAOYSA-N	0	0	189.218	0.606	10	30		ACEERN
O=C[C@H]1CCCn2nccc21	107324984	573507003	/nfs/dbraw/zinc/50/70/03/573507003.db2.gz	SMORVKBRYMAUAM-SSDOTTSWSA-N	0	0	150.181	0.959	10	30		ACEERN
O=C[C@@H]1CCCc2cnnn21	107325119	573508446	/nfs/dbraw/zinc/50/84/46/573508446.db2.gz	RXUPMEGYDHYYHN-ZETCQYMHSA-N	0	0	151.169	0.354	10	30		ACEERN
COc1ccc(CC=O)nc1	107325076	573508471	/nfs/dbraw/zinc/50/84/71/573508471.db2.gz	WZKYBJDXOGJPMP-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
O=CCc1cccc(=O)[nH]1	107323941	573508580	/nfs/dbraw/zinc/50/85/80/573508580.db2.gz	JXKITTJDNRECDI-UHFFFAOYSA-N	0	0	137.138	0.529	10	30		ACEERN
N#CCc1cccc([C@@H](O)CO)c1	258048586	573507887	/nfs/dbraw/zinc/50/78/87/573507887.db2.gz	RDHMTLHSOOPPTE-JTQLQIEISA-N	0	0	177.203	0.778	10	30		ACEERN
C[C@@H](O)[C@@H]([NH3+])c1ccc(C#N)cc1[O-]	238419033	573507888	/nfs/dbraw/zinc/50/78/88/573507888.db2.gz	IGJMWNUNRFPASL-LHLIQPBNSA-N	0	0	192.218	0.644	10	30		ACEERN
C#CCCOC(=O)c1cnccn1	308399566	573507889	/nfs/dbraw/zinc/50/78/89/573507889.db2.gz	HLVVLERBGONIHA-UHFFFAOYSA-N	0	0	176.175	0.657	10	30		ACEERN
O=C[C@@H]1CCc2nncn2C1	107325170	573507905	/nfs/dbraw/zinc/50/79/05/573507905.db2.gz	FLYHTAAHWIORMT-ZCFIWIBFSA-N	0	0	151.169	0.039	10	30		ACEERN
C[C@@H](O)C(=O)/C=C/c1cccc(=O)o1	238419704	573507907	/nfs/dbraw/zinc/50/79/07/573507907.db2.gz	IBNFFIKIHHCABM-WEWAHIQMSA-N	0	0	194.186	0.603	10	30		ACEERN
C=CCCOC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]	308400082	573507924	/nfs/dbraw/zinc/50/79/24/573507924.db2.gz	HTZYYJJIFXILBG-RQJHMYQMSA-N	0	0	185.179	0.771	10	30		ACEERN
O=C[C@H]1CCCc2cnnn21	107325122	573507952	/nfs/dbraw/zinc/50/79/52/573507952.db2.gz	RXUPMEGYDHYYHN-SSDOTTSWSA-N	0	0	151.169	0.354	10	30		ACEERN
C#CCCOC(=O)c1ccnnc1	308400003	573508000	/nfs/dbraw/zinc/50/80/00/573508000.db2.gz	HRIPJYOWFNYPRZ-UHFFFAOYSA-N	0	0	176.175	0.657	10	30		ACEERN
O=C[C@@H]1CCn2nncc2C1	107325132	573508103	/nfs/dbraw/zinc/50/81/03/573508103.db2.gz	MEVGQTJWRNLDDW-ZCFIWIBFSA-N	0	0	151.169	0.039	10	30		ACEERN
C=CCCOC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]	308400079	573508149	/nfs/dbraw/zinc/50/81/49/573508149.db2.gz	HTZYYJJIFXILBG-BQBZGAKWSA-N	0	0	185.179	0.771	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](O)[C@@H](C)C1	235610309	573508182	/nfs/dbraw/zinc/50/81/82/573508182.db2.gz	VYJNVYPOOFJFHU-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCOC(=O)C[C@H]1COC(=O)C1	308396294	573508209	/nfs/dbraw/zinc/50/82/09/573508209.db2.gz	DRNONOGGBCWOBK-SSDOTTSWSA-N	0	0	182.175	0.116	10	30		ACEERN
COc1ccnc(CC=O)c1	107325079	573508212	/nfs/dbraw/zinc/50/82/12/573508212.db2.gz	XOFXGIFGVXIYMU-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CC[C@@H]2C[C@@H]21	308400254	573508226	/nfs/dbraw/zinc/50/82/26/573508226.db2.gz	GPXZXFGPAMIKDH-HLTSFMKQSA-N	0	0	181.235	0.808	10	30		ACEERN
Cn1ncnc1[C@@H]1CCN[C@H](C#N)C1	259613340	573508231	/nfs/dbraw/zinc/50/82/31/573508231.db2.gz	GVMWMDNWUNDLLQ-SFYZADRCSA-N	0	0	191.238	0.174	10	30		ACEERN
C#CCCC(=O)NCC1(C#N)CC1	308396104	573508264	/nfs/dbraw/zinc/50/82/64/573508264.db2.gz	DOTCHMNQICSFBV-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
C#CC(=O)N(CCC#N)CC1CC1	308399548	573508323	/nfs/dbraw/zinc/50/83/23/573508323.db2.gz	HKZPOTAJAODSMX-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
O=C[C@@H]1CCCn2nccc21	107324982	573508331	/nfs/dbraw/zinc/50/83/31/573508331.db2.gz	SMORVKBRYMAUAM-ZETCQYMHSA-N	0	0	150.181	0.959	10	30		ACEERN
C[C@]1(CCO)OC[C@@H](CC#N)O1	258707960	573508371	/nfs/dbraw/zinc/50/83/71/573508371.db2.gz	NQBCPEXBJFKRKF-SFYZADRCSA-N	0	0	171.196	0.414	10	30		ACEERN
COC(=O)C(C)(C)CN(C)CC#N	86594607	573508374	/nfs/dbraw/zinc/50/83/74/573508374.db2.gz	YBLLMSOIYFXKNP-UHFFFAOYSA-N	0	0	184.239	0.641	10	30		ACEERN
COc1ccncc1CC=O	107325082	573508381	/nfs/dbraw/zinc/50/83/81/573508381.db2.gz	DJMCLFIQKXELMZ-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
COc1cc(CC=O)ncn1	107325406	573514803	/nfs/dbraw/zinc/51/48/03/573514803.db2.gz	MCMJYVLFDOGRAJ-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
C[C@H]([C@H](O)C=O)[C@@H]1CCCO1	238422755	573514860	/nfs/dbraw/zinc/51/48/60/573514860.db2.gz	ZWXRXRQMFZWEJO-PRJMDXOYSA-N	0	0	158.197	0.361	10	30		ACEERN
COc1noc(CC=O)c1C	107326351	573514102	/nfs/dbraw/zinc/51/41/02/573514102.db2.gz	FIQZXZPJZWGTLI-UHFFFAOYSA-N	0	0	155.153	0.733	10	30		ACEERN
N#CC(=O)NCCc1ccc[nH]1	258719463	573514106	/nfs/dbraw/zinc/51/41/06/573514106.db2.gz	PMWXBBBTZVVPHE-UHFFFAOYSA-N	0	0	163.180	0.197	10	30		ACEERN
N#C[C@H](CO)NCc1cccs1	130187875	573514151	/nfs/dbraw/zinc/51/41/51/573514151.db2.gz	OPOVEXXVYGXBBM-SSDOTTSWSA-N	0	0	182.248	0.722	10	30		ACEERN
C=C(C)[C@H](C)[C@H](O)CCO	238422947	573514172	/nfs/dbraw/zinc/51/41/72/573514172.db2.gz	QHDCYCZJUGBNSW-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)CC(=O)O1	238422781	573514193	/nfs/dbraw/zinc/51/41/93/573514193.db2.gz	AOQQWHNSWDVAOH-PHDIDXHHSA-N	0	0	142.154	0.527	10	30		ACEERN
CC1=CC(=O)[C@@H]([C@H](C)O)C1	238422901	573514212	/nfs/dbraw/zinc/51/42/12/573514212.db2.gz	UKICTNKRRFNSKI-NKWVEPMBSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H](O)C1=CC[C@H](C#N)N(C)C1	238422003	573514289	/nfs/dbraw/zinc/51/42/89/573514289.db2.gz	QVTVAKJRERIJFT-IONNQARKSA-N	0	0	166.224	0.521	10	30		ACEERN
Cc1coc(C)c1/C(N)=N\O	107326120	573514337	/nfs/dbraw/zinc/51/43/37/573514337.db2.gz	WEVMTAJSTNQIJF-UHFFFAOYSA-N	0	0	154.169	0.991	10	30		ACEERN
C#C[C@]1(O)CC[C@@H](C)OC1	401947755	573514420	/nfs/dbraw/zinc/51/44/20/573514420.db2.gz	KACRQGDDRRDNRI-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@@H]1O[C@H]1C(=O)C=C1NC(C)(C)CO1	238423019	573514521	/nfs/dbraw/zinc/51/45/21/573514521.db2.gz	GNYLVGOJZSRHEI-KCFXYIOKSA-N	0	0	197.234	0.583	10	30		ACEERN
Cc1n[nH]c(C2(C#N)COC2)c1C	259484846	573514570	/nfs/dbraw/zinc/51/45/70/573514570.db2.gz	AQGPJQRUFGGWHN-UHFFFAOYSA-N	0	0	177.207	0.818	10	30		ACEERN
CN(C)C(=O)C1CCC(N)(C#N)CC1	258725416	573514668	/nfs/dbraw/zinc/51/46/68/573514668.db2.gz	MAUTUOCWVMGWCU-UHFFFAOYSA-N	0	0	195.266	0.486	10	30		ACEERN
N#Cc1cccc(NCC#CCO)c1	717463743	573514685	/nfs/dbraw/zinc/51/46/85/573514685.db2.gz	JVUZRXCTMMMFBV-UHFFFAOYSA-N	0	0	186.214	0.966	10	30		ACEERN
CC1=CC(=O)[C@@H](C(N)=O)[C@H](C)C1	238422651	573514717	/nfs/dbraw/zinc/51/47/17/573514717.db2.gz	BXGPEDCRTWPDJK-SVRRBLITSA-N	0	0	167.208	0.643	10	30		ACEERN
C[C@@H](C#N)NCC1(O)CCCC1	83466251	573522148	/nfs/dbraw/zinc/52/21/48/573522148.db2.gz	YYXDFPBDCBUXSN-QMMMGPOBSA-N	0	0	168.240	0.793	10	30		ACEERN
Cc1ncc2c(n1)[C@H](C#N)CNC2	259487080	573522164	/nfs/dbraw/zinc/52/21/64/573522164.db2.gz	AXVZFXXEMDNYCI-SSDOTTSWSA-N	0	0	174.207	0.495	10	30		ACEERN
Cc1n[nH]c2c1C(=O)C[C@H](C#N)C2	259486677	573522194	/nfs/dbraw/zinc/52/21/94/573522194.db2.gz	AUCPOIFUZHYEMX-ZCFIWIBFSA-N	0	0	175.191	0.987	10	30		ACEERN
Cc1ccc(C/C(N)=N/O)cn1	107328757	573521431	/nfs/dbraw/zinc/52/14/31/573521431.db2.gz	JJDXRAAYIGBMGU-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
N#CC(=O)Nc1ccc[nH]1	258738368	573521468	/nfs/dbraw/zinc/52/14/68/573521468.db2.gz	RVVGEHIKJLMCCN-UHFFFAOYSA-N	0	0	135.126	0.477	10	30		ACEERN
O=CCc1ccc2ncnn2c1	107327187	573521487	/nfs/dbraw/zinc/52/14/87/573521487.db2.gz	MVGACABVXSOHMH-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
O=CCc1cccn2cnnc12	107327194	573521504	/nfs/dbraw/zinc/52/15/04/573521504.db2.gz	QHNAKFBIUMOMDW-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
C=CC#CC[C@H](C)O	238423781	573521513	/nfs/dbraw/zinc/52/15/13/573521513.db2.gz	JIRQZFVPLDGMEB-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
CC[C@](C)(O)CN[C@@H](C)C#N	83465565	573521630	/nfs/dbraw/zinc/52/16/30/573521630.db2.gz	YYJIBUQRPKDLQZ-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
CC(C)(C)[C@@H]1CC(=O)N(CCC=O)N1	257823474	573521656	/nfs/dbraw/zinc/52/16/56/573521656.db2.gz	DXTMPELHVKGHDY-QMMMGPOBSA-N	0	0	198.266	0.727	10	30		ACEERN
C[C@H]1C[C@](C#N)(OCCO)CS1	235615414	573521697	/nfs/dbraw/zinc/52/16/97/573521697.db2.gz	KCTKGNPBUYLSIF-JGVFFNPUSA-N	0	0	187.264	0.783	10	30		ACEERN
C[C@@H](C#N)NCC(C)(C)O	83464996	573521698	/nfs/dbraw/zinc/52/16/98/573521698.db2.gz	GTNPDWCSUBMAEK-LURJTMIESA-N	0	0	142.202	0.259	10	30		ACEERN
CC(C)(C)CNC(=O)C1(C#N)COC1	258732704	573521788	/nfs/dbraw/zinc/52/17/88/573521788.db2.gz	JBBTVCXZVMZMGT-UHFFFAOYSA-N	0	0	196.250	0.689	10	30		ACEERN
Cc1nc([C@@H](N)C#N)c2n1CCC2	259486722	573521909	/nfs/dbraw/zinc/52/19/09/573521909.db2.gz	AUJLHQBJHNLTSS-ZETCQYMHSA-N	0	0	176.223	0.661	10	30		ACEERN
Cc1[nH]c(-c2cc[nH]n2)nc1C#N	259485408	573522037	/nfs/dbraw/zinc/52/20/37/573522037.db2.gz	OBKFOHPVQFASRC-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
Cc1nnc2n1CC[C@H](C=O)C2	107328884	573522308	/nfs/dbraw/zinc/52/23/08/573522308.db2.gz	BELXIOHPHIRFIR-ZETCQYMHSA-N	0	0	165.196	0.348	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cn(CC)cn1	308612692	573522326	/nfs/dbraw/zinc/52/23/26/573522326.db2.gz	YYAMYSNUGLURHX-QMMMGPOBSA-N	0	0	191.234	0.436	10	30		ACEERN
Cc1cc(C/C(N)=N/O)ncn1	107329537	573522329	/nfs/dbraw/zinc/52/23/29/573522329.db2.gz	UUFJUNAJQMWKEP-UHFFFAOYSA-N	0	0	166.184	0.074	10	30		ACEERN
C[C@@H](O)CC#CCCCCO	238426076	573522385	/nfs/dbraw/zinc/52/23/85/573522385.db2.gz	OBPWOOBPKDLZOS-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
CN(CCC#N)[C@@H]1CCC(=O)C1	86618060	573522539	/nfs/dbraw/zinc/52/25/39/573522539.db2.gz	SBVJAWJBMMFICO-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
O=C[C@@H]1Cc2ccccc2S1(=O)=O	258057786	573522590	/nfs/dbraw/zinc/52/25/90/573522590.db2.gz	GDBFTYHOVBFOBN-QMMMGPOBSA-N	0	0	196.227	0.584	10	30		ACEERN
Cc1nc([C@H](N)C#N)c2n1CCC2	259486718	573522601	/nfs/dbraw/zinc/52/26/01/573522601.db2.gz	AUJLHQBJHNLTSS-SSDOTTSWSA-N	0	0	176.223	0.661	10	30		ACEERN
Cc1cc(/C(N)=N\O)c(C)nn1	107329521	573522784	/nfs/dbraw/zinc/52/27/84/573522784.db2.gz	SAMYKMZNAKCWIE-UHFFFAOYSA-N	0	0	166.184	0.188	10	30		ACEERN
O=C[C@H](F)C[C@@H]1CCCS1(=O)=O	257823682	573522829	/nfs/dbraw/zinc/52/28/29/573522829.db2.gz	GOZBKIVDPGEAEP-RQJHMYQMSA-N	0	0	194.227	0.491	10	30		ACEERN
CCc1nc2c(o1)[C@H](C#N)NC2	259614028	573522899	/nfs/dbraw/zinc/52/28/99/573522899.db2.gz	FDIVQQFPRQWHHT-YFKPBYRVSA-N	0	0	163.180	0.905	10	30		ACEERN
Cc1nnc2n1C[C@@H](C=O)CC2	107328895	573522943	/nfs/dbraw/zinc/52/29/43/573522943.db2.gz	WSNGQIPVCCBHEG-ZETCQYMHSA-N	0	0	165.196	0.348	10	30		ACEERN
CC[C@](C)(O)CN[C@H](C)C#N	83465567	573522989	/nfs/dbraw/zinc/52/29/89/573522989.db2.gz	YYJIBUQRPKDLQZ-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
N#Cc1cc(C(=O)[O-])c(C[NH3+])cc1O	306287017	573523013	/nfs/dbraw/zinc/52/30/13/573523013.db2.gz	YQQUJNMKNVTQIK-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
CC[C@@](C)(O)CN[C@H](C)C#N	83465568	573524325	/nfs/dbraw/zinc/52/43/25/573524325.db2.gz	YYJIBUQRPKDLQZ-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
N/C(=N/O)c1c[nH]nc1C1CC1	107329529	573523739	/nfs/dbraw/zinc/52/37/39/573523739.db2.gz	CNBYBAJTUJRBGI-UHFFFAOYSA-N	0	0	166.184	0.382	10	30		ACEERN
CCc1nc2c(o1)[C@@H](C#N)NC2	259614026	573523741	/nfs/dbraw/zinc/52/37/41/573523741.db2.gz	FDIVQQFPRQWHHT-RXMQYKEDSA-N	0	0	163.180	0.905	10	30		ACEERN
CC=CC1=CC(=O)[C@H](O)[C@H]1OC(C)=O	308613238	573523761	/nfs/dbraw/zinc/52/37/61/573523761.db2.gz	ZBCRFDOOGQJLEE-CMIOBCHKSA-N	0	0	196.202	0.364	10	30		ACEERN
Cc1nnc2n1CC[C@@H](C=O)C2	107328886	573523782	/nfs/dbraw/zinc/52/37/82/573523782.db2.gz	BELXIOHPHIRFIR-SSDOTTSWSA-N	0	0	165.196	0.348	10	30		ACEERN
N#Cc1ncccc1[C@H]([NH3+])CC(=O)[O-]	306285603	573523853	/nfs/dbraw/zinc/52/38/53/573523853.db2.gz	JRWABWXPONQZIY-SSDOTTSWSA-N	0	0	191.190	0.428	10	30		ACEERN
O=C[C@H]1Cc2ccccc2S1(=O)=O	258057782	573523956	/nfs/dbraw/zinc/52/39/56/573523956.db2.gz	GDBFTYHOVBFOBN-MRVPVSSYSA-N	0	0	196.227	0.584	10	30		ACEERN
COc1ccc(C[C@@H]2O[C@@H]2CO)cc1	308612670	573523977	/nfs/dbraw/zinc/52/39/77/573523977.db2.gz	YWARUFHXDGDHGE-WDEREUQCSA-N	0	0	194.230	0.997	10	30		ACEERN
N#CC(=O)NCCc1ccncc1	258750850	573523981	/nfs/dbraw/zinc/52/39/81/573523981.db2.gz	ULIKTLXYDFDDFP-UHFFFAOYSA-N	0	0	175.191	0.264	10	30		ACEERN
N/C(=N/O)c1cn(C2CC2)cn1	107329544	573523988	/nfs/dbraw/zinc/52/39/88/573523988.db2.gz	LFPWTSPIHZMUJM-UHFFFAOYSA-N	0	0	166.184	0.313	10	30		ACEERN
C=CC[NH2+]C[C@@H]1C[C@@H]1C(=O)[O-]	258751218	573523993	/nfs/dbraw/zinc/52/39/93/573523993.db2.gz	XBLHKHOOIREVDV-BQBZGAKWSA-N	0	0	155.197	0.483	10	30		ACEERN
Cc1nnc2n1[C@@H](C=O)CCC2	107328902	573524070	/nfs/dbraw/zinc/52/40/70/573524070.db2.gz	PEZQVXIRKAAPPS-SSDOTTSWSA-N	0	0	165.196	0.663	10	30		ACEERN
Cc1ncc2c(n1)[C@@H](C#N)CNC2	259487084	573524081	/nfs/dbraw/zinc/52/40/81/573524081.db2.gz	AXVZFXXEMDNYCI-ZETCQYMHSA-N	0	0	174.207	0.495	10	30		ACEERN
COc1cc(CC=O)nc(C)n1	107329399	573524087	/nfs/dbraw/zinc/52/40/87/573524087.db2.gz	YCUJDGFAVANQGP-UHFFFAOYSA-N	0	0	166.180	0.535	10	30		ACEERN
COc1ccc(C[C@H]2O[C@@H]2CO)cc1	308612667	573524227	/nfs/dbraw/zinc/52/42/27/573524227.db2.gz	YWARUFHXDGDHGE-GHMZBOCLSA-N	0	0	194.230	0.997	10	30		ACEERN
C[C@@H]1SCC(=O)[C@@H]1C#N	238425993	573524230	/nfs/dbraw/zinc/52/42/30/573524230.db2.gz	VVNZQYJMBYJPFJ-CRCLSJGQSA-N	0	0	141.195	0.831	10	30		ACEERN
C[C@@H]1CN(CCS)C(=O)N1	259485364	573526511	/nfs/dbraw/zinc/52/65/11/573526511.db2.gz	OZBUSQSXRHODQH-RXMQYKEDSA-N	0	0	160.242	0.330	10	30		ACEERN
N#Cc1ccc(NCNN)cc1	258751162	573526763	/nfs/dbraw/zinc/52/67/63/573526763.db2.gz	XAMGNVUDFAFQRC-UHFFFAOYSA-N	0	0	162.196	0.391	10	30		ACEERN
N#CC(=O)NCCC1CCOCC1	258752669	573526839	/nfs/dbraw/zinc/52/68/39/573526839.db2.gz	UPJCOWIFPOOAEQ-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
Cc1nnc2n1C[C@H](C=O)CC2	107328893	573526856	/nfs/dbraw/zinc/52/68/56/573526856.db2.gz	WSNGQIPVCCBHEG-SSDOTTSWSA-N	0	0	165.196	0.348	10	30		ACEERN
N#Cc1c(C(=O)[O-])ccc(F)c1C[NH3+]	306281458	573526869	/nfs/dbraw/zinc/52/68/69/573526869.db2.gz	IXFJGFUMYWTODM-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C=CC[NH2+]C[C@@H]1C[C@H]1C(=O)[O-]	258751220	573526889	/nfs/dbraw/zinc/52/68/89/573526889.db2.gz	XBLHKHOOIREVDV-NKWVEPMBSA-N	0	0	155.197	0.483	10	30		ACEERN
C=CCO[C@H](C)CNc1cnnn1C	308606550	573526907	/nfs/dbraw/zinc/52/69/07/573526907.db2.gz	WQBPOLBUWSYTJA-MRVPVSSYSA-N	0	0	196.254	0.818	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cn(CC)cn1	308612691	573527053	/nfs/dbraw/zinc/52/70/53/573527053.db2.gz	YYAMYSNUGLURHX-MRVPVSSYSA-N	0	0	191.234	0.436	10	30		ACEERN
N#Cc1nncn1C[C@H]1CCCO1	306283946	573527085	/nfs/dbraw/zinc/52/70/85/573527085.db2.gz	IKQVXJUPAXEHCV-SSDOTTSWSA-N	0	0	178.195	0.329	10	30		ACEERN
Cc1nnc2n1CCC[C@@H]2C=O	107328876	573527137	/nfs/dbraw/zinc/52/71/37/573527137.db2.gz	GSBSITUUBZOCSZ-SSDOTTSWSA-N	0	0	165.196	0.663	10	30		ACEERN
CCCN1C(=O)COC[C@H]1C#N	259491885	573527191	/nfs/dbraw/zinc/52/71/91/573527191.db2.gz	ZZANIGWSWFTMKN-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
N#C[C@@H]1CN(C2CCOCC2)CCO1	86655529	573542667	/nfs/dbraw/zinc/54/26/67/573542667.db2.gz	NWXQDQAMDYKMRL-SNVBAGLBSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H](C#N)N1CCO[C@H](C#N)C1	86655448	573542709	/nfs/dbraw/zinc/54/27/09/573542709.db2.gz	CHWHOUFFFIRODZ-HTQZYQBOSA-N	0	0	165.196	0.123	10	30		ACEERN
C=CC[C@@H]1OC(=O)N[C@H]1[C@@H](C)O	238435391	573542726	/nfs/dbraw/zinc/54/27/26/573542726.db2.gz	PRQAIRJFHXGTEJ-VQVTYTSYSA-N	0	0	171.196	0.420	10	30		ACEERN
C=C[C@@H]1CC(=O)NC[C@H]1[C@@H](C)O	238434385	573542733	/nfs/dbraw/zinc/54/27/33/573542733.db2.gz	VNHPDCLMZPQYNB-PRJMDXOYSA-N	0	0	169.224	0.306	10	30		ACEERN
C=C[C@H](C)[C@@H](NCC#CC)C(=O)OC	308617433	573541898	/nfs/dbraw/zinc/54/18/98/573541898.db2.gz	SCKMXUZEEBCJJF-VHSXEESVSA-N	0	0	195.262	0.963	10	30		ACEERN
N/C(CC[C@@H]1CCCO1)=N\O	83526934	573541911	/nfs/dbraw/zinc/54/19/11/573541911.db2.gz	FGLKHIJBAMVSER-LURJTMIESA-N	0	0	158.201	0.692	10	30		ACEERN
C[C@H](CCO)[C@@H]1C[C@@H]1C=O	238435406	573541934	/nfs/dbraw/zinc/54/19/34/573541934.db2.gz	OEALDGOWQLKUKU-PRJMDXOYSA-N	0	0	142.198	0.840	10	30		ACEERN
CCCOc1cnn(C[C@@H](N)C#N)c1	308615449	573542788	/nfs/dbraw/zinc/54/27/88/573542788.db2.gz	ZVRJKGSTJOCASR-QMMMGPOBSA-N	0	0	194.238	0.523	10	30		ACEERN
C=C[C@@H](C)C(=O)S[C@@H]1CC(=O)N1	238434405	573542024	/nfs/dbraw/zinc/54/20/24/573542024.db2.gz	JCTAMEANKRONCP-IYSWYEEDSA-N	0	0	185.248	0.914	10	30		ACEERN
COc1c(O)ccc(O)c1C#N	238435348	573542061	/nfs/dbraw/zinc/54/20/61/573542061.db2.gz	IQAGQXUISWXQLG-UHFFFAOYSA-N	0	0	165.148	0.978	10	30		ACEERN
C[C@H]1C[C@H](C)OC(C=O)O1	238434570	573542145	/nfs/dbraw/zinc/54/21/45/573542145.db2.gz	XGXHCLAVIJGHPC-WDSKDSINSA-N	0	0	144.170	0.725	10	30		ACEERN
CC[C@@H](CC#N)N1CCO[C@H](C#N)C1	86655463	573542148	/nfs/dbraw/zinc/54/21/48/573542148.db2.gz	YKWRURGDIBTGKN-VHSXEESVSA-N	0	0	193.250	0.903	10	30		ACEERN
CC1(C)CO[C@H](CNC(=O)CC#N)C1	717646557	573542152	/nfs/dbraw/zinc/54/21/52/573542152.db2.gz	NZSXVBXDTKEAAB-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C=O)[C@H](C)CCO	238435198	573542173	/nfs/dbraw/zinc/54/21/73/573542173.db2.gz	OTYKEZYRPNDVFG-RQJHMYQMSA-N	0	0	130.187	0.840	10	30		ACEERN
C[C@]1(C=O)CCCS(=O)(=O)CC1	257825327	573542294	/nfs/dbraw/zinc/54/22/94/573542294.db2.gz	HEGDBXWJNYBELR-QMMMGPOBSA-N	0	0	190.264	0.790	10	30		ACEERN
C#CCN[C@]1(C(=O)OCC)CC[C@@H]1C	308617020	573542319	/nfs/dbraw/zinc/54/23/19/573542319.db2.gz	SBLPRZDLKVGPEG-GXSJLCMTSA-N	0	0	195.262	0.941	10	30		ACEERN
N#C[C@@H]1CCC(=O)n2ccnc21	259501232	573542322	/nfs/dbraw/zinc/54/23/22/573542322.db2.gz	ATUSNVDNKVTBLN-LURJTMIESA-N	0	0	161.164	0.924	10	30		ACEERN
CCOC(=O)N(C)OC(=O)NC	238264042	573542474	/nfs/dbraw/zinc/54/24/74/573542474.db2.gz	DRSYLYNKNCUJLH-UHFFFAOYSA-N	0	0	176.172	0.346	10	30		ACEERN
C=CC#C[C@H](C)O[C@H](C)CO	238434980	573542544	/nfs/dbraw/zinc/54/25/44/573542544.db2.gz	GYFQBCWHTPQKAO-DTWKUNHWSA-N	0	0	154.209	0.962	10	30		ACEERN
Cn1ncc2cc(C#N)n(C)c21	259499894	573542588	/nfs/dbraw/zinc/54/25/88/573542588.db2.gz	APFKBDHIOOXBOX-UHFFFAOYSA-N	0	0	160.180	0.783	10	30		ACEERN
Cn1c(=O)c2cc(C#N)ccc2n1C	257824427	573542623	/nfs/dbraw/zinc/54/26/23/573542623.db2.gz	GTNQJKHZWMLQRJ-UHFFFAOYSA-N	0	0	187.202	0.749	10	30		ACEERN
C[C@]1(C2CC2)CC(=O)N(CCC=O)N1	257825295	573544888	/nfs/dbraw/zinc/54/48/88/573544888.db2.gz	HDJIHKXGWBHYRU-SNVBAGLBSA-N	0	0	196.250	0.481	10	30		ACEERN
CC[C@H](CO)N[C@H]1CCCO[C@H]1C#N	308626575	573544933	/nfs/dbraw/zinc/54/49/33/573544933.db2.gz	WVMPHXFSUPGGMV-UTLUCORTSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@@]1(C2CC2)CC(=O)N(CCC=O)N1	257825293	573544941	/nfs/dbraw/zinc/54/49/41/573544941.db2.gz	HDJIHKXGWBHYRU-JTQLQIEISA-N	0	0	196.250	0.481	10	30		ACEERN
C[C@@H](C#C/C=C/Cl)NC=O	238435256	573544308	/nfs/dbraw/zinc/54/43/08/573544308.db2.gz	DZFCNOJCFCOQNN-MZTFZBDOSA-N	0	0	157.600	0.877	10	30		ACEERN
C=C[C@H](O)c1nccnc1OC	238435294	573544318	/nfs/dbraw/zinc/54/43/18/573544318.db2.gz	MPAHSSYMUZMSBP-LURJTMIESA-N	0	0	166.180	0.705	10	30		ACEERN
C=C[C@]1(O)C(=O)CC[C@H]1C	238435150	573544359	/nfs/dbraw/zinc/54/43/59/573544359.db2.gz	UPARAALAIXZVAZ-HTRCEHHLSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CC(=O)[C@@H](C)CC[C@H](C)O	238435064	573544405	/nfs/dbraw/zinc/54/44/05/573544405.db2.gz	UPUOHXYEHOJAOM-YUMQZZPRSA-N	0	0	154.209	0.986	10	30		ACEERN
CCCc1nc(N)cc(C#N)n1	259500830	573544459	/nfs/dbraw/zinc/54/44/59/573544459.db2.gz	ZTJJYIGFRDNDTA-UHFFFAOYSA-N	0	0	162.196	0.883	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1ncns1	126390956	573544583	/nfs/dbraw/zinc/54/45/83/573544583.db2.gz	QWJMVPNZYWKGRY-RXMQYKEDSA-N	0	0	197.219	0.708	10	30		ACEERN
CC(=O)CCN1CCO[C@H](C#N)C1	86655681	573544714	/nfs/dbraw/zinc/54/47/14/573544714.db2.gz	XLJURJXUXCHMNV-SECBINFHSA-N	0	0	182.223	0.190	10	30		ACEERN
COCCCOc1cc(C#N)ncn1	308626200	573544767	/nfs/dbraw/zinc/54/47/67/573544767.db2.gz	WLDHKPNUJPHFES-UHFFFAOYSA-N	0	0	193.206	0.764	10	30		ACEERN
CCC(=O)CN1CCO[C@@H](C#N)C1	86655716	573544825	/nfs/dbraw/zinc/54/48/25/573544825.db2.gz	WFTXLTCFURIFHU-VIFPVBQESA-N	0	0	182.223	0.190	10	30		ACEERN
N#Cc1cc([C@H](O)C(F)(F)F)[nH]n1	259500129	573544847	/nfs/dbraw/zinc/54/48/47/573544847.db2.gz	PXGOOKVKQNBAKL-YFKPBYRVSA-N	0	0	191.112	0.877	10	30		ACEERN
N#CC(=O)[C@H]1CCCCN1	259504471	573556439	/nfs/dbraw/zinc/55/64/39/573556439.db2.gz	BDTACVQWYWZJLZ-ZCFIWIBFSA-N	0	0	138.170	0.221	10	30		ACEERN
CCN1C(=O)c2c[nH]c(C#N)c2C1=O	259504756	573555650	/nfs/dbraw/zinc/55/56/50/573555650.db2.gz	VDTCSESLFFVLMR-UHFFFAOYSA-N	0	0	189.174	0.502	10	30		ACEERN
COCn1ccnc1CC#N	223127814	573555655	/nfs/dbraw/zinc/55/56/55/573555655.db2.gz	KRTJJLDFRGLORB-UHFFFAOYSA-N	0	0	151.169	0.553	10	30		ACEERN
C#CCCC[C@H]1NC(=O)[C@@H]1C	238438607	573556487	/nfs/dbraw/zinc/55/64/87/573556487.db2.gz	VLVREGITBRQPKL-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
N#CC1([C@@H](N)c2cc[nH]c2)COC1	259508454	573555730	/nfs/dbraw/zinc/55/57/30/573555730.db2.gz	RKWWAHWFARRKPR-QMMMGPOBSA-N	0	0	177.207	0.555	10	30		ACEERN
N#CCNC(=O)c1ccc(N)cc1F	236340534	573555916	/nfs/dbraw/zinc/55/59/16/573555916.db2.gz	QJVGGLKQBRQLGO-UHFFFAOYSA-N	0	0	193.181	0.661	10	30		ACEERN
CC(C)(C)[C@](C)(O)C=O	78636554	573555970	/nfs/dbraw/zinc/55/59/70/573555970.db2.gz	NDKPKDICNGMPRY-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
N#CC[C@H]1OCC[C@H]1O	259507556	573556009	/nfs/dbraw/zinc/55/60/09/573556009.db2.gz	BMKWHWRLZIVADV-PHDIDXHHSA-N	0	0	127.143	0.050	10	30		ACEERN
N#Cc1cc([C@H](O)c2cc[nH]c2)[nH]n1	259504339	573556097	/nfs/dbraw/zinc/55/60/97/573556097.db2.gz	QMKSEHXBODSKAT-SECBINFHSA-N	0	0	188.190	0.691	10	30		ACEERN
CC(=O)N1CCN(CCS)CC1	258773318	573556110	/nfs/dbraw/zinc/55/61/10/573556110.db2.gz	ZCCMFBCZUXUIAZ-UHFFFAOYSA-N	0	0	188.296	0.080	10	30		ACEERN
N#CC[C@@H]1CC[S@](=O)C[C@@H]1O	259505212	573556117	/nfs/dbraw/zinc/55/61/17/573556117.db2.gz	BENJRFLOQAJFOS-BUYFANAVSA-N	0	0	173.237	0.030	10	30		ACEERN
COC[C@]12O[C@@]1(C)C=CC2=O	197044738	573556134	/nfs/dbraw/zinc/55/61/34/573556134.db2.gz	IWWIJUOOXLPWTK-JGVFFNPUSA-N	0	0	154.165	0.299	10	30		ACEERN
C=C[C@H](C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O	238438407	573556177	/nfs/dbraw/zinc/55/61/77/573556177.db2.gz	JVASKQSWOCXAKG-LXGUWJNJSA-N	0	0	169.224	0.304	10	30		ACEERN
CC1=C(C)[C@H](C)C(CO)(CO)C1=O	238439197	573556216	/nfs/dbraw/zinc/55/62/16/573556216.db2.gz	BHFFLUXSIBGISD-QMMMGPOBSA-N	0	0	184.235	0.513	10	30		ACEERN
OCC#Cc1cc2c(nn1)CCC2	585144860	573556275	/nfs/dbraw/zinc/55/62/75/573556275.db2.gz	KDAXLGXSIWHNMR-UHFFFAOYSA-N	0	0	174.203	0.309	10	30		ACEERN
C=C[C@H](C)[C@@H](O)[C@]1(C)CO1	197041454	573556354	/nfs/dbraw/zinc/55/63/54/573556354.db2.gz	MFBNDRWSSVJXSM-RNJXMRFFSA-N	0	0	142.198	0.958	10	30		ACEERN
C[C@@H](CC#N)N1CCCNC1=O	86681225	573567828	/nfs/dbraw/zinc/56/78/28/573567828.db2.gz	PEOZKMFXUACRQP-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
N#CCCN1CCCNC1=O	86681369	573567629	/nfs/dbraw/zinc/56/76/29/573567629.db2.gz	MBXQFBCVEADXIQ-UHFFFAOYSA-N	0	0	153.185	0.315	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC1=O	86681453	573567705	/nfs/dbraw/zinc/56/77/05/573567705.db2.gz	YKXQOYKXBCNTJA-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
N#CCCCN1CCCNC1=O	86681320	573567710	/nfs/dbraw/zinc/56/77/10/573567710.db2.gz	SGHPMUAOFQCMEO-UHFFFAOYSA-N	0	0	167.212	0.705	10	30		ACEERN
COC(C)(C)[C@@](C)(O)C#C/C=C\CO	308625797	573567711	/nfs/dbraw/zinc/56/77/11/573567711.db2.gz	LASJZNJKKSYOOT-XOIDGJRKSA-N	0	0	198.262	0.714	10	30		ACEERN
Cn1cnc([C@@H](C#N)NCC2CC2)c1	308623785	573567716	/nfs/dbraw/zinc/56/77/16/573567716.db2.gz	YNBALOVFAYBRMY-SECBINFHSA-N	0	0	190.250	0.984	10	30		ACEERN
Cc1cc([O-])c([C@@H](C)O)c(=O)o1	238432660	573567163	/nfs/dbraw/zinc/56/71/63/573567163.db2.gz	NQUOVCCVPYZAHC-VDTYLAMSSA-N	0	0	170.164	0.013	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)CS1(=O)=O	107400911	573567191	/nfs/dbraw/zinc/56/71/91/573567191.db2.gz	BWZZXRNBZXXJCC-RITPCOANSA-N	0	0	162.210	0.009	10	30		ACEERN
OCC[C@H](O)C/N=C\c1ccccc1	308623882	573567206	/nfs/dbraw/zinc/56/72/06/573567206.db2.gz	ITONWKNQCCJFAJ-LCFDYFRESA-N	0	0	193.246	0.849	10	30		ACEERN
COC(C)(C)[C@](C)(O)C#C/C=C\CO	308625796	573567357	/nfs/dbraw/zinc/56/73/57/573567357.db2.gz	LASJZNJKKSYOOT-JPVGGKMYSA-N	0	0	198.262	0.714	10	30		ACEERN
Cc1nc(N)c(C#N)c2c1CCOC2	82390933	573567361	/nfs/dbraw/zinc/56/73/61/573567361.db2.gz	XBIXKAYTWHCSTB-UHFFFAOYSA-N	0	0	189.218	0.917	10	30		ACEERN
C=C(C)[C@@H](O)C[C@H](C)CO	238432214	573567364	/nfs/dbraw/zinc/56/73/64/573567364.db2.gz	YUXIQODUFPLQNY-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCNC(=O)c1cc(O)ccc1N	236355431	573567368	/nfs/dbraw/zinc/56/73/68/573567368.db2.gz	LUKLZHUMNHJMSD-UHFFFAOYSA-N	0	0	190.202	0.337	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C\CO	215533278	573567398	/nfs/dbraw/zinc/56/73/98/573567398.db2.gz	KBBPHBCCGQNOIW-RZAAKKIOSA-N	0	0	168.192	0.490	10	30		ACEERN
C[C@@H]1CCOC(=O)C1=CO	238432704	573567443	/nfs/dbraw/zinc/56/74/43/573567443.db2.gz	LPWONDLVUGKDAH-RITPCOANSA-N	0	0	142.154	0.385	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H]1CCCC(=O)N1	308633433	573567812	/nfs/dbraw/zinc/56/78/12/573567812.db2.gz	ZYEGJWFBTRTANY-IUCAKERBSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@H](C#N)CN1CCNC1=O	86681378	573567521	/nfs/dbraw/zinc/56/75/21/573567521.db2.gz	SFKPVKRRWAYISR-ZCFIWIBFSA-N	0	0	153.185	0.171	10	30		ACEERN
O=CCNC(=O)NCc1cccs1	258065560	573575528	/nfs/dbraw/zinc/57/55/28/573575528.db2.gz	IHFUMPJWGMIMCI-UHFFFAOYSA-N	0	0	198.247	0.746	10	30		ACEERN
N#C[C@@H]1CN[C@H](C(F)(F)F)C[C@H]1O	259615643	573575576	/nfs/dbraw/zinc/57/55/76/573575576.db2.gz	GZXBYRRODHBJSI-PBXRRBTRSA-N	0	0	194.156	0.411	10	30		ACEERN
N#Cc1c([C@@H]2CCC[C@@H]2[NH3+])o[n-]c1=O	259514352	573574938	/nfs/dbraw/zinc/57/49/38/573574938.db2.gz	AHUKLEMQQPAERW-VDTYLAMSSA-N	0	0	193.206	0.434	10	30		ACEERN
N#Cc1c([C@H]2CCC[C@@H]2[NH3+])o[n-]c1=O	259514347	573575032	/nfs/dbraw/zinc/57/50/32/573575032.db2.gz	AHUKLEMQQPAERW-FSPLSTOPSA-N	0	0	193.206	0.434	10	30		ACEERN
Cn1ncnc1[C@@H]1CCC[C@@H](C#N)N1	259514316	573575052	/nfs/dbraw/zinc/57/50/52/573575052.db2.gz	AHACJXSFJUWYQV-YUMQZZPRSA-N	0	0	191.238	0.522	10	30		ACEERN
CN(C)/N=C/[C@@H](O)C(C)(C)C	145281170	573575070	/nfs/dbraw/zinc/57/50/70/573575070.db2.gz	IUHOQAPDVVAFLC-TUOMEMKJSA-N	0	0	158.245	0.941	10	30		ACEERN
C[C@@H]1CC[C@@H](O)[C@@H](C=O)C1	238444648	573575159	/nfs/dbraw/zinc/57/51/59/573575159.db2.gz	BJIUPFFSEJUVOO-BWZBUEFSSA-N	0	0	142.198	0.982	10	30		ACEERN
C=C[C@H]1CCCN[C@@H]1C(=O)OC	211924902	573575201	/nfs/dbraw/zinc/57/52/01/573575201.db2.gz	JWSAANMYPJDQJR-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
CN(C(=O)C#N)c1cccnc1	258791270	573575222	/nfs/dbraw/zinc/57/52/22/573575222.db2.gz	ZSTSUKMIBMJPKI-UHFFFAOYSA-N	0	0	161.164	0.568	10	30		ACEERN
N#CCCCN1C(=O)N=C2CCOC21	259615719	573575229	/nfs/dbraw/zinc/57/52/29/573575229.db2.gz	HAVMYYMTWGVJJD-UHFFFAOYSA-N	0	0	193.206	0.827	10	30		ACEERN
C[C@@H](C=O)CSC(N)=S	238444536	573575327	/nfs/dbraw/zinc/57/53/27/573575327.db2.gz	SHHJXVHHRYNTJL-BYPYZUCNSA-N	0	0	163.267	0.798	10	30		ACEERN
CC(=O)N1CCCc2onc(C#N)c21	259615658	573575358	/nfs/dbraw/zinc/57/53/58/573575358.db2.gz	HADNTWJNVYXYOY-UHFFFAOYSA-N	0	0	191.190	0.845	10	30		ACEERN
N#C[C@@H]1CN[C@@H](C(F)(F)F)C[C@@H]1O	259615639	573575491	/nfs/dbraw/zinc/57/54/91/573575491.db2.gz	GZXBYRRODHBJSI-NGJCXOISSA-N	0	0	194.156	0.411	10	30		ACEERN
C[C@@](O)(C#CCl)CCO	238443599	573589363	/nfs/dbraw/zinc/58/93/63/573589363.db2.gz	VBTGRVBJHXLHGE-ZCFIWIBFSA-N	0	0	148.589	0.320	10	30		ACEERN
N#CCCn1cnc(CCO)c1	238684290	573589400	/nfs/dbraw/zinc/58/94/00/573589400.db2.gz	AMURTAYNCZFBHU-UHFFFAOYSA-N	0	0	165.196	0.332	10	30		ACEERN
N#CCCCC[S@](=O)c1nc[nH]n1	308404407	573589405	/nfs/dbraw/zinc/58/94/05/573589405.db2.gz	KUKKTGXJHYODRE-ZDUSSCGKSA-N	0	0	198.251	0.606	10	30		ACEERN
CCCS(=O)(=O)C1(C#N)COC1	259117133	573588955	/nfs/dbraw/zinc/58/89/55/573588955.db2.gz	BORQDGQWJKCPKC-UHFFFAOYSA-N	0	0	189.236	0.104	10	30		ACEERN
N#CCN(CC#N)Cc1cc[nH]n1	308404857	573589078	/nfs/dbraw/zinc/58/90/78/573589078.db2.gz	LBMFEMYIJKUPLE-UHFFFAOYSA-N	0	0	175.195	0.259	10	30		ACEERN
N#Cc1cccc(NCCO)c1C#N	307094591	573589084	/nfs/dbraw/zinc/58/90/84/573589084.db2.gz	OJLHIRSLUWYGBS-UHFFFAOYSA-N	0	0	187.202	0.834	10	30		ACEERN
CC(=O)[C@@H](CO)[C@H](C)C=O	238443281	573589247	/nfs/dbraw/zinc/58/92/47/573589247.db2.gz	CZWSJJLEZKWNHC-VDTYLAMSSA-N	0	0	144.170	0.019	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)NC(N)=O	238456079	573593529	/nfs/dbraw/zinc/59/35/29/573593529.db2.gz	VCVOIORZPNQNMD-YFKPBYRVSA-N	0	0	172.184	0.756	10	30		ACEERN
C[C@@H]1C(=O)[C@H](C#N)[C@@H]1C	238455319	573592997	/nfs/dbraw/zinc/59/29/97/573592997.db2.gz	RPYLACDZRZIVBY-NGJCXOISSA-N	0	0	123.155	0.981	10	30		ACEERN
N#CC1(COC(=O)C2CC2)COC1	308405336	573593025	/nfs/dbraw/zinc/59/30/25/573593025.db2.gz	LIVKHJQDUFHXRQ-UHFFFAOYSA-N	0	0	181.191	0.480	10	30		ACEERN
C[C@@]12O[C@@](C)(C[C@@H]1O)C[C@@H]2C#N	238456159	573593038	/nfs/dbraw/zinc/59/30/38/573593038.db2.gz	ZBRVFSZBWAPRTC-XAVMHZPKSA-N	0	0	167.208	0.828	10	30		ACEERN
O[C@@H](CS)c1cc[nH]c1	259137021	573593049	/nfs/dbraw/zinc/59/30/49/573593049.db2.gz	JOILRTRBIFDRBJ-LURJTMIESA-N	0	0	143.211	0.978	10	30		ACEERN
C[C@@H]1C(=O)[C@@H](C#N)[C@@H]1C	238455395	573593070	/nfs/dbraw/zinc/59/30/70/573593070.db2.gz	RPYLACDZRZIVBY-SRQIZXRXSA-N	0	0	123.155	0.981	10	30		ACEERN
C[C@H](O)[C@@H](C)OCCC=O	238456372	573593106	/nfs/dbraw/zinc/59/31/06/573593106.db2.gz	LHVICZVUQGXFRV-NKWVEPMBSA-N	0	0	146.186	0.361	10	30		ACEERN
C#C[C@@H](COC)NCc1cncnc1	308632703	573593247	/nfs/dbraw/zinc/59/32/47/573593247.db2.gz	ZQSBGHZTZWFVCL-JTQLQIEISA-N	0	0	191.234	0.214	10	30		ACEERN
C[C@@H](O)[C@H]([NH3+])c1ccc(C#N)cc1[O-]	238455205	573593282	/nfs/dbraw/zinc/59/32/82/573593282.db2.gz	IGJMWNUNRFPASL-LDWIPMOCSA-N	0	0	192.218	0.644	10	30		ACEERN
C#CC[C@@H](NN)c1cc(CC)nn1C	126628095	573593364	/nfs/dbraw/zinc/59/33/64/573593364.db2.gz	OWYYXXPVRXFNMF-SECBINFHSA-N	0	0	192.266	0.510	10	30		ACEERN
C#C[C@H](O)c1cc(C)oc1C	642817399	573593390	/nfs/dbraw/zinc/59/33/90/573593390.db2.gz	ZUTMRYRLWWVZOT-VIFPVBQESA-N	0	0	149.169	0.992	10	30		ACEERN
CC(C)(CO)CN1CCC(=O)O1	257836239	573597394	/nfs/dbraw/zinc/59/73/94/573597394.db2.gz	LADADOQLEOAJNC-UHFFFAOYSA-N	0	0	173.212	0.169	10	30		ACEERN
CC[C@H](NCC#CCO)C(F)(F)F	717504935	573597422	/nfs/dbraw/zinc/59/74/22/573597422.db2.gz	AMHLWRVGZJDONH-ZETCQYMHSA-N	0	0	195.184	0.913	10	30		ACEERN
N#CC1(NC=O)CCCC1	78730822	573597460	/nfs/dbraw/zinc/59/74/60/573597460.db2.gz	OIMKWYNYEPUSLH-UHFFFAOYSA-N	0	0	138.170	0.569	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](CC)[C@H]1CCOC1	308645608	573597528	/nfs/dbraw/zinc/59/75/28/573597528.db2.gz	HEYNPVOZLXGXTP-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
CC[C@@H](NCC#CCO)C(F)(F)F	717504932	573596972	/nfs/dbraw/zinc/59/69/72/573596972.db2.gz	AMHLWRVGZJDONH-SSDOTTSWSA-N	0	0	195.184	0.913	10	30		ACEERN
N#CC[C@H]1SC[C@@H]1O	259523019	573596998	/nfs/dbraw/zinc/59/69/98/573596998.db2.gz	DLTXTQAJKFPWJX-CRCLSJGQSA-N	0	0	129.184	0.376	10	30		ACEERN
CCC[C@@H](C#N)NC=O	78730721	573597002	/nfs/dbraw/zinc/59/70/02/573597002.db2.gz	AWTKJYKSTHOKIE-LURJTMIESA-N	0	0	126.159	0.425	10	30		ACEERN
C#CCONC(=S)NCC1CCC1	393539413	573597030	/nfs/dbraw/zinc/59/70/30/573597030.db2.gz	RYKSUHGVKVWWAO-UHFFFAOYSA-N	0	0	198.291	0.815	10	30		ACEERN
Cc1nc(N)n(CC#N)c(=O)c1Cl	259524490	573597215	/nfs/dbraw/zinc/59/72/15/573597215.db2.gz	DQUMSYLJDNYRLN-UHFFFAOYSA-N	0	0	198.613	0.311	10	30		ACEERN
N#Cc1ccc(C[NH3+])c(F)c1C(=O)[O-]	306165538	573597299	/nfs/dbraw/zinc/59/72/99/573597299.db2.gz	CDIUUVJTBKSXNT-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@@H](C)[C@H](C)C(=O)[O-]	717504748	573597323	/nfs/dbraw/zinc/59/73/23/573597323.db2.gz	IXIVZCJVPHNFEX-BIIVOSGPSA-N	0	0	187.239	0.232	10	30		ACEERN
CCC(C#N)(CC)NC=O	75527793	573597339	/nfs/dbraw/zinc/59/73/39/573597339.db2.gz	FGBCDWNQBWAPDV-UHFFFAOYSA-N	0	0	140.186	0.815	10	30		ACEERN
C[C@H](O)C[C@@H](O)CCC#N	75529056	573597356	/nfs/dbraw/zinc/59/73/56/573597356.db2.gz	VBQRBJVBHRFWPH-BQBZGAKWSA-N	0	0	143.186	0.422	10	30		ACEERN
Cn1cc(-c2cn[nH]c2)nc1CC#N	259522643	573597365	/nfs/dbraw/zinc/59/73/65/573597365.db2.gz	SMNBWPLMUFORMG-UHFFFAOYSA-N	0	0	187.206	0.876	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](CC)[C@@H]1CCOC1	308645607	573599780	/nfs/dbraw/zinc/59/97/80/573599780.db2.gz	HEYNPVOZLXGXTP-BDAKNGLRSA-N	0	0	199.250	0.736	10	30		ACEERN
C=CCNC(=O)CS	78737933	573599803	/nfs/dbraw/zinc/59/98/03/573599803.db2.gz	BXDRAVGPEPZNBS-UHFFFAOYSA-N	0	0	131.200	0.218	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(=O)N[C@@]12C	238457357	573599807	/nfs/dbraw/zinc/59/98/07/573599807.db2.gz	USQIVZGGFCWCLB-XRGYYRRGSA-N	0	0	166.180	0.161	10	30		ACEERN
O=CC[C@H]1NC(=O)C[C@H]1C(F)(F)F	142752184	573611055	/nfs/dbraw/zinc/61/10/55/573611055.db2.gz	BTJFBLXOOUIADB-RFZPGFLSSA-N	0	0	195.140	0.642	10	30		ACEERN
CC[C@@]1(C#N)N=CNC1=N	75525189	573599203	/nfs/dbraw/zinc/59/92/03/573599203.db2.gz	QMVGSONAGUTBKW-LURJTMIESA-N	0	0	136.158	0.058	10	30		ACEERN
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COc1cc(C#N)c2nncn2c1	238457216	573599384	/nfs/dbraw/zinc/59/93/84/573599384.db2.gz	ILCRQXCYXSQDJL-UHFFFAOYSA-N	0	0	174.163	0.610	10	30		ACEERN
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N#CC[C@@H]1SC[C@H]1O	259523024	573599434	/nfs/dbraw/zinc/59/94/34/573599434.db2.gz	DLTXTQAJKFPWJX-UHNVWZDZSA-N	0	0	129.184	0.376	10	30		ACEERN
COc1nc2c(s1)CNC[C@@H]2C#N	259526475	573599491	/nfs/dbraw/zinc/59/94/91/573599491.db2.gz	BJHZSTZDKRZXRA-YFKPBYRVSA-N	0	0	195.247	0.862	10	30		ACEERN
Cc1ncc([C@@H](O)[C@@H](N)CC#N)s1	259520789	573599529	/nfs/dbraw/zinc/59/95/29/573599529.db2.gz	AWPGIVLPHRTRCY-XPUUQOCRSA-N	0	0	197.263	0.726	10	30		ACEERN
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C=C[C@H](C(=O)[O-])[N@@H+](CC)[C@@H]1CCOC1	308645610	573599642	/nfs/dbraw/zinc/59/96/42/573599642.db2.gz	HEYNPVOZLXGXTP-RKDXNWHRSA-N	0	0	199.250	0.736	10	30		ACEERN
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O=C[C@H](F)[C@H]1CCCO1	257835633	573599688	/nfs/dbraw/zinc/59/96/88/573599688.db2.gz	LYITVYAXWWTJCG-NTSWFWBYSA-N	0	0	132.134	0.702	10	30		ACEERN
CC[C@H](C#N)NC=O	78730732	573599740	/nfs/dbraw/zinc/59/97/40/573599740.db2.gz	DJSYVVCUDIVSDI-RXMQYKEDSA-N	0	0	112.132	0.035	10	30		ACEERN
C[C@@]1(C=O)CC[C@@H](CC=O)C1=O	75555900	573613599	/nfs/dbraw/zinc/61/35/99/573613599.db2.gz	HDOXLJLRKVQNNO-CBAPKCEASA-N	0	0	168.192	0.760	10	30		ACEERN
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C#CC[C@H](CCOCC)NN	126716490	573613016	/nfs/dbraw/zinc/61/30/16/573613016.db2.gz	UYFUEOBIEQXWEA-MRVPVSSYSA-N	0	0	156.229	0.268	10	30		ACEERN
C#CC[C@@H](CCOCC)NN	126716750	573613111	/nfs/dbraw/zinc/61/31/11/573613111.db2.gz	UYFUEOBIEQXWEA-QMMMGPOBSA-N	0	0	156.229	0.268	10	30		ACEERN
C[C@H](CNc1cnn(C)c1)/C(N)=N/O	86779931	573613150	/nfs/dbraw/zinc/61/31/50/573613150.db2.gz	OZCAMYPAHCMUSU-ZCFIWIBFSA-N	0	0	197.242	0.215	10	30		ACEERN
C[C@H](C/C(N)=N/O)Nc1cnn(C)c1	86779936	573613169	/nfs/dbraw/zinc/61/31/69/573613169.db2.gz	XRFINIUBPWHWMX-ZCFIWIBFSA-N	0	0	197.242	0.357	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@@H](O)C1	259529525	573613705	/nfs/dbraw/zinc/61/37/05/573613705.db2.gz	FDCDMBFDKGIDNC-RITPCOANSA-N	0	0	139.154	0.240	10	30		ACEERN
Cn1cc(NCC#N)cn1	86779349	573613261	/nfs/dbraw/zinc/61/32/61/573613261.db2.gz	BXXMGJIQBAYEKP-UHFFFAOYSA-N	0	0	136.158	0.356	10	30		ACEERN
CC[C@H](C#N)NCc1cn(C)nn1	308410141	573613298	/nfs/dbraw/zinc/61/32/98/573613298.db2.gz	LEJZGEKOUHFCGJ-SSDOTTSWSA-N	0	0	179.227	0.207	10	30		ACEERN
CC(=O)OCC[C@@](C)(O)CC#N	75560859	573613316	/nfs/dbraw/zinc/61/33/16/573613316.db2.gz	JYJVMSLGGNWIEY-QMMMGPOBSA-N	0	0	171.196	0.604	10	30		ACEERN
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C[C@H]1[C@@H](O)CC2=CC(=O)C[C@@H]21	238448834	573613337	/nfs/dbraw/zinc/61/33/37/573613337.db2.gz	WJHJMJPJUBEOBW-CGMLFGJQSA-N	0	0	152.193	0.903	10	30		ACEERN
C[C@H](C/C(N)=N/O)Nc1ccn(C)n1	86779986	573613395	/nfs/dbraw/zinc/61/33/95/573613395.db2.gz	WDUSFEIKBSLNEI-ZCFIWIBFSA-N	0	0	197.242	0.357	10	30		ACEERN
CC1=C(NN(C)C)[C@@H](C)CC1=O	238449472	573613396	/nfs/dbraw/zinc/61/33/96/573613396.db2.gz	PSUHNZZQSIYQKT-LURJTMIESA-N	0	0	168.240	0.936	10	30		ACEERN
CC1=CC(=O)C(N)=C(Cl)C1=O	238449001	573613406	/nfs/dbraw/zinc/61/34/06/573613406.db2.gz	ZZOQTAZZPBBFLX-UHFFFAOYSA-N	0	0	171.583	0.494	10	30		ACEERN
CN1[C@@H](C(C)(C)C)CC(=O)N1CC=O	257837516	573613410	/nfs/dbraw/zinc/61/34/10/573613410.db2.gz	IZYULFJZUXATLI-MRVPVSSYSA-N	0	0	198.266	0.679	10	30		ACEERN
CC[C@@H](C#N)NCc1cn(C)nn1	308410142	573613427	/nfs/dbraw/zinc/61/34/27/573613427.db2.gz	LEJZGEKOUHFCGJ-ZETCQYMHSA-N	0	0	179.227	0.207	10	30		ACEERN
C[C@H](CNc1ccn(C)n1)/C(N)=N/O	86779981	573613432	/nfs/dbraw/zinc/61/34/32/573613432.db2.gz	QCSMBLJQNDRQEE-ZCFIWIBFSA-N	0	0	197.242	0.215	10	30		ACEERN
CC[C@@H](Nc1cnn(C)c1)/C(N)=N/O	86779957	573613454	/nfs/dbraw/zinc/61/34/54/573613454.db2.gz	BABUNZNWQBNYAJ-SSDOTTSWSA-N	0	0	197.242	0.357	10	30		ACEERN
N#CCCC[S@](=O)c1cnccn1	308406341	573613462	/nfs/dbraw/zinc/61/34/62/573613462.db2.gz	MFBCJEWTQXYCLK-ZDUSSCGKSA-N	0	0	195.247	0.888	10	30		ACEERN
C[C@@H](C/C(N)=N/O)Nc1cnn(C)c1	86779934	573613464	/nfs/dbraw/zinc/61/34/64/573613464.db2.gz	XRFINIUBPWHWMX-LURJTMIESA-N	0	0	197.242	0.357	10	30		ACEERN
CCc1cnc2nc(C#N)nn2c1	259616402	573613525	/nfs/dbraw/zinc/61/35/25/573613525.db2.gz	HPEMLCXNYKQGJZ-UHFFFAOYSA-N	0	0	173.179	0.558	10	30		ACEERN
CCC(C#N)=C(O)C(=O)OC	211954636	573614548	/nfs/dbraw/zinc/61/45/48/573614548.db2.gz	MUSPOVLDBZEZKI-YFKPBYRVSA-N	0	0	155.153	0.278	10	30		ACEERN
C[C@]1(C=O)C=C[C@H]2OC(=O)C[C@@H]21	238449974	573614566	/nfs/dbraw/zinc/61/45/66/573614566.db2.gz	UKPUEDWHYHAQOO-LKEWCRSYSA-N	0	0	166.176	0.693	10	30		ACEERN
C[C@@H](CNc1ccn(C)n1)/C(N)=N/O	86779978	573614567	/nfs/dbraw/zinc/61/45/67/573614567.db2.gz	QCSMBLJQNDRQEE-LURJTMIESA-N	0	0	197.242	0.215	10	30		ACEERN
N#CC[S@@](=O)C[C@H]1CCCO1	236413520	573614083	/nfs/dbraw/zinc/61/40/83/573614083.db2.gz	NZFJLGLCXYPVSL-RDDDGLTNSA-N	0	0	173.237	0.438	10	30		ACEERN
C[C@H](O)C[C@H](C)CC=O	238449047	573614122	/nfs/dbraw/zinc/61/41/22/573614122.db2.gz	AIWAMPTWDFNJFL-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
CC1=CC(=O)C(CCO)=CC1=O	238448818	573614179	/nfs/dbraw/zinc/61/41/79/573614179.db2.gz	UMKWDRKORCQLPH-UHFFFAOYSA-N	0	0	166.176	0.393	10	30		ACEERN
C[C@]1(C=O)C=C[C@@H]2OC(=O)C[C@@H]21	238449952	573614225	/nfs/dbraw/zinc/61/42/25/573614225.db2.gz	UKPUEDWHYHAQOO-ACLDMZEESA-N	0	0	166.176	0.693	10	30		ACEERN
N#Cc1nc(CO)n2c1CCCC2	259530462	573614277	/nfs/dbraw/zinc/61/42/77/573614277.db2.gz	SEHZQKSFVSDYDE-UHFFFAOYSA-N	0	0	177.207	0.583	10	30		ACEERN
C[C@](C#N)(NCCCO)[C@@H]1CCCO1	308642691	573614282	/nfs/dbraw/zinc/61/42/82/573614282.db2.gz	DYPCMPDPGNSIGS-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
C#CCN(CC#C)C(=O)CCC	308406042	573614350	/nfs/dbraw/zinc/61/43/50/573614350.db2.gz	LTNDKQSGEJPSLI-UHFFFAOYSA-N	0	0	163.220	0.882	10	30		ACEERN
C=CCNC(=O)CN[C@@H](C)[C@H](C)C#N	308641980	573614365	/nfs/dbraw/zinc/61/43/65/573614365.db2.gz	FFDOBTRPKYGVMR-BDAKNGLRSA-N	0	0	195.266	0.426	10	30		ACEERN
N#Cc1nc(=O)cc2[nH]onc1-2	259529425	573614381	/nfs/dbraw/zinc/61/43/81/573614381.db2.gz	FBOPBVDIISIQAH-UHFFFAOYSA-N	0	0	162.108	0.195	10	30		ACEERN
N#Cc1cnnc(-n2ccc(N)n2)c1	306663876	573614413	/nfs/dbraw/zinc/61/44/13/573614413.db2.gz	WIDQIPBVHCUCHW-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C[C@@H](C#N)CNc1ccn(C)n1	86780686	573614487	/nfs/dbraw/zinc/61/44/87/573614487.db2.gz	SWTQXYYTOFUQAG-ZETCQYMHSA-N	0	0	164.212	0.992	10	30		ACEERN
N#CC[S@](=O)C[C@H]1CCCO1	236412364	573615681	/nfs/dbraw/zinc/61/56/81/573615681.db2.gz	NZFJLGLCXYPVSL-HQJQHLMTSA-N	0	0	173.237	0.438	10	30		ACEERN
Cc1onc(C#N)c1N(C)C	259529604	573616290	/nfs/dbraw/zinc/61/62/90/573616290.db2.gz	YGWPEGKWCAVLHY-UHFFFAOYSA-N	0	0	151.169	0.921	10	30		ACEERN
CN1CCN(CC2CCC2)[C@@H](C#N)C1	260384189	573616298	/nfs/dbraw/zinc/61/62/98/573616298.db2.gz	AUYUYNSVCFIXTQ-NSHDSACASA-N	0	0	193.294	0.926	10	30		ACEERN
C=CCC(=O)c1c[nH]nc1N	83747107	573616397	/nfs/dbraw/zinc/61/63/97/573616397.db2.gz	LKUWZWVOSXKOHE-UHFFFAOYSA-N	0	0	151.169	0.751	10	30		ACEERN
C[C@@](C#N)(NCCCO)[C@@H]1CCCO1	308642689	573616400	/nfs/dbraw/zinc/61/64/00/573616400.db2.gz	DYPCMPDPGNSIGS-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
CNC(=O)OC[C@H]1OC1(C)C	211955069	573616407	/nfs/dbraw/zinc/61/64/07/573616407.db2.gz	QQTAWCFZBXVELQ-RXMQYKEDSA-N	0	0	159.185	0.520	10	30		ACEERN
C=C(COCCCO)C(=O)OCC	238285557	573616416	/nfs/dbraw/zinc/61/64/16/573616416.db2.gz	GDDTZKRSIHNNHH-UHFFFAOYSA-N	0	0	188.223	0.505	10	30		ACEERN
N#Cc1cnccc1-n1cncn1	139826115	573615716	/nfs/dbraw/zinc/61/57/16/573615716.db2.gz	XWSQKNJFBHINKV-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
CC[C@@H](Nc1ccn(C)n1)/C(N)=N/O	86780006	573615905	/nfs/dbraw/zinc/61/59/05/573615905.db2.gz	JGYBVHWIXSOTCG-ZCFIWIBFSA-N	0	0	197.242	0.357	10	30		ACEERN
C[C@H]1CC(=O)C=C(NCCCO)C1	238450257	573615946	/nfs/dbraw/zinc/61/59/46/573615946.db2.gz	WWGDAHQQQBBNAI-MRVPVSSYSA-N	0	0	183.251	0.841	10	30		ACEERN
C[C@@H](O)Cn1cc(C#N)ccc1=O	306436269	573615997	/nfs/dbraw/zinc/61/59/97/573615997.db2.gz	GEDKLXXYDVNMMR-SSDOTTSWSA-N	0	0	178.191	0.101	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@@H](O)C1	259529528	573616022	/nfs/dbraw/zinc/61/60/22/573616022.db2.gz	FDCDMBFDKGIDNC-WDSKDSINSA-N	0	0	139.154	0.240	10	30		ACEERN
C#CCC(=O)NCc1ncc[nH]1	236406491	573616027	/nfs/dbraw/zinc/61/60/27/573616027.db2.gz	QBIICNYHCWZVQS-UHFFFAOYSA-N	0	0	163.180	0.049	10	30		ACEERN
N#CC[S@@](=O)C[C@@H]1CCCO1	236413514	573616191	/nfs/dbraw/zinc/61/61/91/573616191.db2.gz	NZFJLGLCXYPVSL-WRWORJQWSA-N	0	0	173.237	0.438	10	30		ACEERN
CC(C)CC1=NN(CC#N)C(=O)CO1	259529932	573616192	/nfs/dbraw/zinc/61/61/92/573616192.db2.gz	BQGFLQLEHJSOCW-UHFFFAOYSA-N	0	0	195.222	0.728	10	30		ACEERN
CC[C@@H](C#N)N1CCCNC(=O)C1	83747774	573616217	/nfs/dbraw/zinc/61/62/17/573616217.db2.gz	NFQJYUBQBUFKOT-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
O=Cc1cc(C#CCCO)ccc1O	224418667	573616252	/nfs/dbraw/zinc/61/62/52/573616252.db2.gz	LTZLUUDFYNJLSL-UHFFFAOYSA-N	0	0	190.198	0.939	10	30		ACEERN
N#CCCCOC(=O)c1csnn1	308407804	573617294	/nfs/dbraw/zinc/61/72/94/573617294.db2.gz	MWFHRAHJBHFYBN-UHFFFAOYSA-N	0	0	197.219	0.999	10	30		ACEERN
C[C@@H]1C[C@H](C=O)OCO1	238450893	573616631	/nfs/dbraw/zinc/61/66/31/573616631.db2.gz	FSXDYTPXMWHAMJ-PHDIDXHHSA-N	0	0	130.143	0.337	10	30		ACEERN
COCCN(CCCO)[C@H](C)C#N	308407765	573616769	/nfs/dbraw/zinc/61/67/69/573616769.db2.gz	KLYDQDAQEFPMQJ-SECBINFHSA-N	0	0	186.255	0.229	10	30		ACEERN
CC[C@H](CC#N)N1CCCNC(=O)C1	83747768	573616846	/nfs/dbraw/zinc/61/68/46/573616846.db2.gz	CFMBXQSLTNNIBI-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
Cn1ccc(NC(=O)CS)n1	86781469	573617031	/nfs/dbraw/zinc/61/70/31/573617031.db2.gz	GDQJNQPSOVPRHI-UHFFFAOYSA-N	0	0	171.225	0.288	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)c1ccccn1	238450934	573617104	/nfs/dbraw/zinc/61/71/04/573617104.db2.gz	NOOSHVOZPREJMY-VHSXEESVSA-N	0	0	179.219	0.836	10	30		ACEERN
CC[C@H](C#N)N1CCCNC(=O)C1	83747775	573617128	/nfs/dbraw/zinc/61/71/28/573617128.db2.gz	NFQJYUBQBUFKOT-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H](C#N)[C@H](C)NC[C@@H]1CNC(=O)O1	308644840	573621482	/nfs/dbraw/zinc/62/14/82/573621482.db2.gz	GZNXIZNOWQGBDH-GJMOJQLCSA-N	0	0	197.238	0.233	10	30		ACEERN
N#C[C@H](N)Cc1ccns1	259615878	573621673	/nfs/dbraw/zinc/62/16/73/573621673.db2.gz	FHOZGWQXPZRHPL-RXMQYKEDSA-N	0	0	153.210	0.536	10	30		ACEERN
COc1cnc(C#N)c([N+](=O)[O-])c1	306669194	573621682	/nfs/dbraw/zinc/62/16/82/573621682.db2.gz	AYCJXLSBWJTZRK-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
C/C(CCO)=N\O	142882685	573621761	/nfs/dbraw/zinc/62/17/61/573621761.db2.gz	UPHPFAMNXIAUPS-SNAWJCMRSA-N	0	0	103.121	0.219	10	30		ACEERN
CC=NN(CCO)C(C)C	393542961	573621768	/nfs/dbraw/zinc/62/17/68/573621768.db2.gz	HUSFRQHNJZPJAY-UHFFFAOYSA-N	0	0	144.218	0.695	10	30		ACEERN
N#C[C@H]1CNC(=O)C[C@@H]1C1CC1	259531220	573621769	/nfs/dbraw/zinc/62/17/69/573621769.db2.gz	ADZHFZRZOCAYBP-JGVFFNPUSA-N	0	0	164.208	0.672	10	30		ACEERN
Cn1cc(C[C@]2(C#N)CCOC2)cn1	83776428	573621794	/nfs/dbraw/zinc/62/17/94/573621794.db2.gz	SKNXZOZGTRTRGH-JTQLQIEISA-N	0	0	191.234	0.893	10	30		ACEERN
CC1=CC(=O)C2=C(SCCN2)C1=O	142875119	573621803	/nfs/dbraw/zinc/62/18/03/573621803.db2.gz	ABHORXSPJNJUDK-UHFFFAOYSA-N	0	0	195.243	0.633	10	30		ACEERN
N#C[C@@H](N)c1cn2ccoc2n1	259531102	573622020	/nfs/dbraw/zinc/62/20/20/573622020.db2.gz	ABCRDGROHRLDMZ-RXMQYKEDSA-N	0	0	162.152	0.451	10	30		ACEERN
C#CC[C@H](CCc1ccncc1)NN	126718215	573622149	/nfs/dbraw/zinc/62/21/49/573622149.db2.gz	MGXYMEKUBHZVHU-LLVKDONJSA-N	0	0	189.262	0.869	10	30		ACEERN
CCn1nc(C#N)c2c1CCOC2	257834122	573622219	/nfs/dbraw/zinc/62/22/19/573622219.db2.gz	KNGWIPWFCORPDE-UHFFFAOYSA-N	0	0	177.207	0.847	10	30		ACEERN
N#CCOc1ccc(CO)nc1	86792884	573625298	/nfs/dbraw/zinc/62/52/98/573625298.db2.gz	HOSALUVXAYBGTP-UHFFFAOYSA-N	0	0	164.164	0.476	10	30		ACEERN
C[C@]1(C#N)C[C@H]2C(=O)NC=C[C@@H]21	238454361	573625388	/nfs/dbraw/zinc/62/53/88/573625388.db2.gz	LQOXPKJEPIFPFF-BKPPORCPSA-N	0	0	162.192	0.796	10	30		ACEERN
CCC(C=NNCCO)CC	393543736	573625562	/nfs/dbraw/zinc/62/55/62/573625562.db2.gz	FZLZLEZRCQYWPS-UHFFFAOYSA-N	0	0	158.245	0.990	10	30		ACEERN
C[C@]12C[C@H](C=CC1=O)OC2=O	238454010	573625609	/nfs/dbraw/zinc/62/56/09/573625609.db2.gz	QEXPHHMRDCJYEU-XNCJUZBTSA-N	0	0	152.149	0.447	10	30		ACEERN
C[C@H](O)Cn1ncnc1N=[N+]=[N-]	238453222	573625899	/nfs/dbraw/zinc/62/58/99/573625899.db2.gz	NZPSYMZVQKBSPK-BYPYZUCNSA-N	0	0	168.160	0.601	10	30		ACEERN
C[C@H]1CC[C@@]2(C)C(=O)C=C(N)N12	238453203	573627191	/nfs/dbraw/zinc/62/71/91/573627191.db2.gz	FJBRRKBRQSEAGA-RCOVLWMOSA-N	0	0	166.224	0.612	10	30		ACEERN
Cc1c(C#N)ncnc1-c1cncnn1	259535506	573627317	/nfs/dbraw/zinc/62/73/17/573627317.db2.gz	CBWDVFKZIUVTIE-UHFFFAOYSA-N	0	0	198.189	0.509	10	30		ACEERN
C[C@]1(C#N)CNCCS1	238454165	573627338	/nfs/dbraw/zinc/62/73/38/573627338.db2.gz	AGVVKLRGVQMTCJ-LURJTMIESA-N	0	0	142.227	0.605	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1C	238453005	573627391	/nfs/dbraw/zinc/62/73/91/573627391.db2.gz	DCQKFQJRIORDOD-CSMHCCOUSA-N	0	0	169.224	0.871	10	30		ACEERN
Cc1cc(C#N)c(N)n1C	82410898	573627404	/nfs/dbraw/zinc/62/74/04/573627404.db2.gz	NZRMTAMJBAIZID-UHFFFAOYSA-N	0	0	135.170	0.787	10	30		ACEERN
CC1=CC(=O)CC(C)(C)[C@]1(O)C=O	75575968	573627455	/nfs/dbraw/zinc/62/74/55/573627455.db2.gz	VHIYBXQCOATLKH-JTQLQIEISA-N	0	0	182.219	0.862	10	30		ACEERN
C[C@@]12O[C@@](C)(C[C@H]1O)C[C@@H]2C#N	238453959	573627503	/nfs/dbraw/zinc/62/75/03/573627503.db2.gz	ZBRVFSZBWAPRTC-BGZDPUMWSA-N	0	0	167.208	0.828	10	30		ACEERN
Cc1cc(C#N)c(N)[nH]1	82411663	573627548	/nfs/dbraw/zinc/62/75/48/573627548.db2.gz	WHTOQHGVIKXCDD-UHFFFAOYSA-N	0	0	121.143	0.777	10	30		ACEERN
Cn1ccc(CNCC#N)n1	124761142	573627553	/nfs/dbraw/zinc/62/75/53/573627553.db2.gz	HXCIULAUZZBPAL-UHFFFAOYSA-N	0	0	150.185	0.033	10	30		ACEERN
COc1cccc(NCC#CCO)n1	717512644	573627599	/nfs/dbraw/zinc/62/75/99/573627599.db2.gz	FZIDNIDFRJBKEG-UHFFFAOYSA-N	0	0	192.218	0.498	10	30		ACEERN
Cc1c(N)noc1C#N	82411630	573628818	/nfs/dbraw/zinc/62/88/18/573628818.db2.gz	NRYWNDHEFNYFSE-UHFFFAOYSA-N	0	0	123.115	0.437	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCCOC1	393543429	573628139	/nfs/dbraw/zinc/62/81/39/573628139.db2.gz	AGHVOSWSNQVLDU-VIFPVBQESA-N	0	0	182.219	0.980	10	30		ACEERN
CC(C)(C#N)N1C(=O)N=C2CCOC21	259533563	573628167	/nfs/dbraw/zinc/62/81/67/573628167.db2.gz	BVZIOVOYGDIDSK-UHFFFAOYSA-N	0	0	193.206	0.782	10	30		ACEERN
C#CC[C@@H](CC[C@H](C)OC)NN	126687268	573628346	/nfs/dbraw/zinc/62/83/46/573628346.db2.gz	FZVGBSSSMPIYKS-IUCAKERBSA-N	0	0	170.256	0.657	10	30		ACEERN
O=C[C@@]12CC=CC[C@@H]1C(=O)C=CC2=O	75579577	573628402	/nfs/dbraw/zinc/62/84/02/573628402.db2.gz	OVRYUJNCIGWKGD-KCJUWKMLSA-N	0	0	190.198	0.846	10	30		ACEERN
COC[C@H](CC#N)c1nonc1OC	259535339	573628421	/nfs/dbraw/zinc/62/84/21/573628421.db2.gz	CAMCAXXQDOIPRY-LURJTMIESA-N	0	0	197.194	0.722	10	30		ACEERN
C[C@@H](C=O)CC(C)(C)O	238453331	573628431	/nfs/dbraw/zinc/62/84/31/573628431.db2.gz	XLGDLLHCCNNLPE-ZCFIWIBFSA-N	0	0	130.187	0.982	10	30		ACEERN
CC[C@](C)([NH3+])C(=O)[N-]C#N	86808453	573628489	/nfs/dbraw/zinc/62/84/89/573628489.db2.gz	OJIPHCAXKIARNM-LURJTMIESA-N	0	0	141.174	0.551	10	30		ACEERN
C[C@H](O)O[C@H](C)CC=O	238454167	573628532	/nfs/dbraw/zinc/62/85/32/573628532.db2.gz	BYMAPNDBJCXHBB-PHDIDXHHSA-N	0	0	132.159	0.319	10	30		ACEERN
CC(C)OCc1ncc(C#N)c(N)n1	306514886	573628562	/nfs/dbraw/zinc/62/85/62/573628562.db2.gz	BLIGMUVNPHNAEE-UHFFFAOYSA-N	0	0	192.222	0.855	10	30		ACEERN
N#C[C@H]1NCCc2n[nH]cc21	259615965	573628571	/nfs/dbraw/zinc/62/85/71/573628571.db2.gz	FHYQPKXUDOSFPK-SSDOTTSWSA-N	0	0	148.169	0.120	10	30		ACEERN
C[C@@]12C=CC(=O)[C@@H](C1)OC2=O	238453995	573628581	/nfs/dbraw/zinc/62/85/81/573628581.db2.gz	ZAVZDXRYAXLVQO-HTRCEHHLSA-N	0	0	152.149	0.447	10	30		ACEERN
CC(C)[C@@H]1CNC(=O)[C@@H]1C#N	259532955	573628694	/nfs/dbraw/zinc/62/86/94/573628694.db2.gz	AGCNQOXPXZJHIF-RQJHMYQMSA-N	0	0	152.197	0.528	10	30		ACEERN
C[C@H](CO)Nc1ncc(C#N)cc1N	235462492	573629757	/nfs/dbraw/zinc/62/97/57/573629757.db2.gz	IJXSYWIMCIHLOV-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
C=C(C[NH2+]C1CCC1)C(=O)[O-]	236422230	573629927	/nfs/dbraw/zinc/62/99/27/573629927.db2.gz	VEZITFOULOAAOW-UHFFFAOYSA-N	0	0	155.197	0.769	10	30		ACEERN
C#CCn1cc([N+](=O)[O-])c(C)cc1=O	96548182	573630085	/nfs/dbraw/zinc/63/00/85/573630085.db2.gz	DHAUGFCKIOGSPX-UHFFFAOYSA-N	0	0	192.174	0.698	10	30		ACEERN
O=C[C@]12CC=CC[C@H]1C(=O)C=CC2=O	75579575	573630096	/nfs/dbraw/zinc/63/00/96/573630096.db2.gz	OVRYUJNCIGWKGD-GZMMTYOYSA-N	0	0	190.198	0.846	10	30		ACEERN
CC(=O)c1onc(C#N)c1N	82408265	573630166	/nfs/dbraw/zinc/63/01/66/573630166.db2.gz	GSFDFCBSPCEREZ-UHFFFAOYSA-N	0	0	151.125	0.331	10	30		ACEERN
Cc1[nH]c(-c2cncn2C)nc1C#N	259533541	573630345	/nfs/dbraw/zinc/63/03/45/573630345.db2.gz	UHFKSUNGSUTHHE-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
CC(C)[C@H]1CNC(=O)[C@H]1C#N	259532952	573630380	/nfs/dbraw/zinc/63/03/80/573630380.db2.gz	AGCNQOXPXZJHIF-NKWVEPMBSA-N	0	0	152.197	0.528	10	30		ACEERN
N#CCCS(=O)(=O)c1ccccn1	259133293	573630417	/nfs/dbraw/zinc/63/04/17/573630417.db2.gz	SPZDZNBVKSVAIB-UHFFFAOYSA-N	0	0	196.231	0.769	10	30		ACEERN
CN(CCCC#N)C(=O)c1cn[nH]c1	259533745	573630498	/nfs/dbraw/zinc/63/04/98/573630498.db2.gz	YUDKCCZURDNZNG-UHFFFAOYSA-N	0	0	192.222	0.785	10	30		ACEERN
CCC([NH3+])(CC)C(=O)[N-]C#N	86814203	573632082	/nfs/dbraw/zinc/63/20/82/573632082.db2.gz	DGACBXVCKWAMSG-UHFFFAOYSA-N	0	0	155.201	0.941	10	30		ACEERN
C=C[C@H](NC1CN(CC)C1)C(=O)OC	393586128	573632108	/nfs/dbraw/zinc/63/21/08/573632108.db2.gz	AEEIEIDOUZGISA-VIFPVBQESA-N	0	0	198.266	0.008	10	30		ACEERN
N#Cc1c[nH]nc1NCc1ncno1	306519948	573631388	/nfs/dbraw/zinc/63/13/88/573631388.db2.gz	JPUFGAOMPHDETR-UHFFFAOYSA-N	0	0	190.166	0.276	10	30		ACEERN
C[C@@H]1/C(=N\O)NC(=O)[C@@H]1C	238454833	573631409	/nfs/dbraw/zinc/63/14/09/573631409.db2.gz	WBIIMJXMNKELBN-IUYQGCFVSA-N	0	0	142.158	0.176	10	30		ACEERN
C=C[C@@H]1[C@@H](C=O)OC(=O)[C@H]1C	238459862	573631460	/nfs/dbraw/zinc/63/14/60/573631460.db2.gz	RPWUAPFRCWYCAH-LYFYHCNISA-N	0	0	154.165	0.549	10	30		ACEERN
N#Cc1cnn(CCCC(N)=O)c1	308409657	573631475	/nfs/dbraw/zinc/63/14/75/573631475.db2.gz	NRSLFVAGKMPCJW-UHFFFAOYSA-N	0	0	178.195	0.020	10	30		ACEERN
CN(C)c1nc(C#N)ns1	82407057	573631532	/nfs/dbraw/zinc/63/15/32/573631532.db2.gz	UXYRADCHYZLVGF-UHFFFAOYSA-N	0	0	154.198	0.476	10	30		ACEERN
CC(=O)N1C[C@H](C)C(O)=C(C=O)[C@@H]1C	238459766	573631538	/nfs/dbraw/zinc/63/15/38/573631538.db2.gz	YYDYCEYITJNDJC-ACLDMZEESA-N	0	0	197.234	0.257	10	30		ACEERN
C[C@@H](O)Cn1cnc(C#N)c1	259535073	573631721	/nfs/dbraw/zinc/63/17/21/573631721.db2.gz	FPPDAZOFBSADTR-ZCFIWIBFSA-N	0	0	151.169	0.136	10	30		ACEERN
C=C1C(=O)O[C@@H]2CCC(=O)[C@]12C	238459325	573631756	/nfs/dbraw/zinc/63/17/56/573631756.db2.gz	FZQOWMJNCXNMGH-APPZFPTMSA-N	0	0	166.176	0.837	10	30		ACEERN
C[C@H](OC=O)[C@@H](C)C=O	238459610	573631761	/nfs/dbraw/zinc/63/17/61/573631761.db2.gz	WKSWOPBTBBHHSI-WDSKDSINSA-N	0	0	130.143	0.383	10	30		ACEERN
C#CC[C@@H](CCc1cccnc1)NN	126699735	573631831	/nfs/dbraw/zinc/63/18/31/573631831.db2.gz	DLHFKNXPGWKHEK-NSHDSACASA-N	0	0	189.262	0.869	10	30		ACEERN
C=CCOC(=O)[C@H](N)CCC	223274151	573631934	/nfs/dbraw/zinc/63/19/34/573631934.db2.gz	YDEPZBOTBLVYPA-SSDOTTSWSA-N	0	0	157.213	0.843	10	30		ACEERN
C[C@@](O)(C#CCO)C1CC1	238461580	573634383	/nfs/dbraw/zinc/63/43/83/573634383.db2.gz	NORKYZMNXBLMIU-MRVPVSSYSA-N	0	0	140.182	0.143	10	30		ACEERN
C#CCCOC(=O)C1(COC)CC1	393544365	573634435	/nfs/dbraw/zinc/63/44/35/573634435.db2.gz	BQTVQBHBRVCXEH-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C[C@](O)(C=O)Cc1nccs1	86826895	573634458	/nfs/dbraw/zinc/63/44/58/573634458.db2.gz	NYEXKFUWWPYXKJ-SSDOTTSWSA-N	0	0	171.221	0.636	10	30		ACEERN
N#C[C@H](N)[C@H](O)Cc1ccco1	259535960	573634604	/nfs/dbraw/zinc/63/46/04/573634604.db2.gz	FTVFGULRFZNXPC-JGVFFNPUSA-N	0	0	166.180	0.034	10	30		ACEERN
Cc1cscc1C(N)=NN	86816931	573634751	/nfs/dbraw/zinc/63/47/51/573634751.db2.gz	YJLBITUYTGABPH-UHFFFAOYSA-N	0	0	155.226	0.636	10	30		ACEERN
C[Si](C)(C)C#C/C=C/C(N)=O	211975954	573634761	/nfs/dbraw/zinc/63/47/61/573634761.db2.gz	WKXLIAWAQCQHQE-GQCTYLIASA-N	0	0	167.284	0.909	10	30		ACEERN
CC1C(=O)C(=O)[C@@H](C)C1O	238460863	573634872	/nfs/dbraw/zinc/63/48/72/573634872.db2.gz	KYWDBDSVFLBVMT-DZSWIPIPSA-N	0	0	142.154	0.398	10	30		ACEERN
N#C[C@H](N)[C@@H](O)Cc1ccco1	259535964	573634902	/nfs/dbraw/zinc/63/49/02/573634902.db2.gz	FTVFGULRFZNXPC-YUMQZZPRSA-N	0	0	166.180	0.034	10	30		ACEERN
COCc1nnc(CCC#N)o1	259538373	573634345	/nfs/dbraw/zinc/63/43/45/573634345.db2.gz	SGIVOWBTRDQUGI-UHFFFAOYSA-N	0	0	167.168	0.672	10	30		ACEERN
N#Cc1c(N)c(N)nc2c1CCCC2	96865003	573636625	/nfs/dbraw/zinc/63/66/25/573636625.db2.gz	FGJNLEOWSADJNR-UHFFFAOYSA-N	0	0	188.234	0.996	10	30		ACEERN
C#Cc1cc(OC)nc(C(N)=O)c1	238461262	573635918	/nfs/dbraw/zinc/63/59/18/573635918.db2.gz	ZUKUYAMFDFNBCE-UHFFFAOYSA-N	0	0	176.175	0.170	10	30		ACEERN
O=CC(F)(F)[C@H]1CCCS1(=O)=O	257835062	573636079	/nfs/dbraw/zinc/63/60/79/573636079.db2.gz	KNTHRLJHAYBAGC-RXMQYKEDSA-N	0	0	198.190	0.398	10	30		ACEERN
COC(=O)Cc1cc(C#N)cnc1C	260391963	573636227	/nfs/dbraw/zinc/63/62/27/573636227.db2.gz	KIRFJKUVVBCIKQ-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
C#CC[C@]1(C)C(=O)CC[C@H]1O	238468300	573636436	/nfs/dbraw/zinc/63/64/36/573636436.db2.gz	UEWYHVQSNFTAKP-APPZFPTMSA-N	0	0	152.193	0.740	10	30		ACEERN
C=CN1C=CC(=O)[C@@H](O)[C@H]1C	238460925	573636493	/nfs/dbraw/zinc/63/64/93/573636493.db2.gz	VNQGXTWOAAWUGW-SVRRBLITSA-N	0	0	153.181	0.278	10	30		ACEERN
Cn1cncc1-c1ncc(CC#N)cn1	259617012	573637932	/nfs/dbraw/zinc/63/79/32/573637932.db2.gz	BWOWSTQWHZQGON-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
NC(N)=NC(=O)c1cccc(F)c1	96746287	573637942	/nfs/dbraw/zinc/63/79/42/573637942.db2.gz	IBIFYMYEUHZWSD-UHFFFAOYSA-N	0	0	181.170	0.239	10	30		ACEERN
NC(N)=NC(=O)C1CCCCC1	96746281	573637964	/nfs/dbraw/zinc/63/79/64/573637964.db2.gz	OSCDPQPGBSWNEL-UHFFFAOYSA-N	0	0	169.228	0.367	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C[C@@H](C)O	393545570	573637247	/nfs/dbraw/zinc/63/72/47/573637247.db2.gz	DZZCCYYKFJRXIH-JGVFFNPUSA-N	0	0	186.255	0.631	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)NCCCCC	126702577	573637263	/nfs/dbraw/zinc/63/72/63/573637263.db2.gz	DQGLNBSQQLYPFR-SECBINFHSA-N	0	0	182.267	0.643	10	30		ACEERN
C[C@H]1[C@H](CC=O)C(=O)N1C	238461234	573637319	/nfs/dbraw/zinc/63/73/19/573637319.db2.gz	PAOOUJCOOGZDCH-WDSKDSINSA-N	0	0	141.170	0.052	10	30		ACEERN
CN(CCC#N)c1ccc(N)c(N)n1	86829585	573637321	/nfs/dbraw/zinc/63/73/21/573637321.db2.gz	UDBOGMPYTSJLSD-UHFFFAOYSA-N	0	0	191.238	0.596	10	30		ACEERN
Cc1occc1C=NNC(N)=S	320963132	573637323	/nfs/dbraw/zinc/63/73/23/573637323.db2.gz	APWGQBXFGRULHC-UHFFFAOYSA-N	0	0	183.236	0.755	10	30		ACEERN
C=CCN(CC)S(C)(=O)=O	96760505	573637474	/nfs/dbraw/zinc/63/74/74/573637474.db2.gz	ZAEVRNHDWFGONK-UHFFFAOYSA-N	0	0	163.242	0.454	10	30		ACEERN
C#C[C@H]1[C@@H](C=O)[C@@H]1C	238460244	573637575	/nfs/dbraw/zinc/63/75/75/573637575.db2.gz	IGJNOIPFWDRWNV-QYNIQEEDSA-N	0	0	108.140	0.701	10	30		ACEERN
C=C[C@]1(C)O[C@@H]1CO	223211365	573637625	/nfs/dbraw/zinc/63/76/25/573637625.db2.gz	IQUCEYDYYREXHI-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
C#CCN(CC=C)c1cnc(N)cn1	308652790	573637676	/nfs/dbraw/zinc/63/76/76/573637676.db2.gz	LIWLNQADTFYTOJ-UHFFFAOYSA-N	0	0	188.234	0.684	10	30		ACEERN
C[C@@H](CC#N)Nc1ccn(CCO)n1	308652603	573637684	/nfs/dbraw/zinc/63/76/84/573637684.db2.gz	LROQDPDLEQHRFZ-QMMMGPOBSA-N	0	0	194.238	0.589	10	30		ACEERN
Cc1cccc(C(=O)N=C(N)N)c1	96746284	573637753	/nfs/dbraw/zinc/63/77/53/573637753.db2.gz	JXNXNMFUIFGIOT-UHFFFAOYSA-N	0	0	177.207	0.409	10	30		ACEERN
CC1=C(C)[C@H](C)[C@H](O)C1=O	238460845	573637787	/nfs/dbraw/zinc/63/77/87/573637787.db2.gz	JVLVUEYWYUWEGL-FSPLSTOPSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(C)(C#N)CSc1nc(N)n[nH]1	405225669	573637877	/nfs/dbraw/zinc/63/78/77/573637877.db2.gz	PVPXGFHNKOMVRI-UHFFFAOYSA-N	0	0	197.267	0.859	10	30		ACEERN
COc1cccc(C(=O)N=C(N)N)c1	96746293	573640125	/nfs/dbraw/zinc/64/01/25/573640125.db2.gz	AVBYEGUYTPNGBK-UHFFFAOYSA-N	0	0	193.206	0.109	10	30		ACEERN
Cc1n[nH]c(CC[NH2+][C@@H](C)CC#N)n1	308652713	573640163	/nfs/dbraw/zinc/64/01/63/573640163.db2.gz	LVWQBSRJJJJBNM-ZETCQYMHSA-N	0	0	193.254	0.547	10	30		ACEERN
C#CCN(C)C(=O)CCSC	130650877	573640188	/nfs/dbraw/zinc/64/01/88/573640188.db2.gz	QWXMOSPPVXOQJT-UHFFFAOYSA-N	0	0	171.265	0.831	10	30		ACEERN
C=CCN(CC#N)C(C)=O	96775492	573640217	/nfs/dbraw/zinc/64/02/17/573640217.db2.gz	PPBMOJLBBWNVKD-UHFFFAOYSA-N	0	0	138.170	0.544	10	30		ACEERN
Cc1ccc(C(=O)N=C(N)N)cc1C	96746295	573640281	/nfs/dbraw/zinc/64/02/81/573640281.db2.gz	UWKFZPRRPSRXGK-UHFFFAOYSA-N	0	0	191.234	0.717	10	30		ACEERN
C/C=C/C(=O)N(C)O	198533136	573640348	/nfs/dbraw/zinc/64/03/48/573640348.db2.gz	VIJUKAXHJHWIBI-ONEGZZNKSA-N	0	0	115.132	0.410	10	30		ACEERN
C#CCCC[C@@H]1NC(=O)[C@H]1C	238461536	573640525	/nfs/dbraw/zinc/64/05/25/573640525.db2.gz	VLVREGITBRQPKL-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
CCn1nncc1-n1cc(C#N)cn1	306160886	573640531	/nfs/dbraw/zinc/64/05/31/573640531.db2.gz	FOUGSNKTBLSKRQ-UHFFFAOYSA-N	0	0	188.194	0.355	10	30		ACEERN
NC(N)=NC(=O)CC1CCCCC1	96746367	573640724	/nfs/dbraw/zinc/64/07/24/573640724.db2.gz	WJOOFNYJBDOSNE-UHFFFAOYSA-N	0	0	183.255	0.757	10	30		ACEERN
C=CCNC(=O)N[C@H](C)C[C@H](C)O	393545571	573640873	/nfs/dbraw/zinc/64/08/73/573640873.db2.gz	DZZCCYYKFJRXIH-SFYZADRCSA-N	0	0	186.255	0.631	10	30		ACEERN
COc1cccc(C#N)c1OCCO	259537545	573643660	/nfs/dbraw/zinc/64/36/60/573643660.db2.gz	MBFZQKVSPHHLCT-UHFFFAOYSA-N	0	0	193.202	0.938	10	30		ACEERN
COc1nccc(C#N)c1[N+](=O)[O-]	307104542	573643008	/nfs/dbraw/zinc/64/30/08/573643008.db2.gz	GMKVLQBCUQTCHZ-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N(C)CCCF	716751554	573643065	/nfs/dbraw/zinc/64/30/65/573643065.db2.gz	ARGLLOJJGSGDOZ-MRVPVSSYSA-N	0	0	186.230	0.155	10	30		ACEERN
Cc1cc(-c2n[nH]cc2C#N)n[nH]1	259616572	573643147	/nfs/dbraw/zinc/64/31/47/573643147.db2.gz	HSAQCOHOGJDPJM-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
N#C[C@@H]1Cc2ncccc2O1	82408978	573643242	/nfs/dbraw/zinc/64/32/42/573643242.db2.gz	ZIZVWADSDYSZGC-LURJTMIESA-N	0	0	146.149	0.909	10	30		ACEERN
C=C[C@@](C)(O)C#CC=O	238463336	573643248	/nfs/dbraw/zinc/64/32/48/573643248.db2.gz	SCNAMLRUKUNLCR-SSDOTTSWSA-N	0	0	124.139	0.126	10	30		ACEERN
C[C@@H]1[C@@H](C#N)CCN1CC[NH+](C)C	259150297	573643454	/nfs/dbraw/zinc/64/34/54/573643454.db2.gz	FGRLBSODNGFZTH-NXEZZACHSA-N	0	0	181.283	0.782	10	30		ACEERN
N#C[C@@H]1Cc2cncnc2O1	82408893	573643521	/nfs/dbraw/zinc/64/35/21/573643521.db2.gz	CCYBFOAXMZIKMD-LURJTMIESA-N	0	0	147.137	0.304	10	30		ACEERN
N#CCCc1nccc(N)n1	259616539	573643531	/nfs/dbraw/zinc/64/35/31/573643531.db2.gz	FMDXPZOHJCRKRU-UHFFFAOYSA-N	0	0	148.169	0.515	10	30		ACEERN
C=C(C[N@@H+](CC)[C@@H]1CCOC1)C(=O)[O-]	308653568	573647278	/nfs/dbraw/zinc/64/72/78/573647278.db2.gz	LZFZRHFGYKLFRV-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
C#CC[C@@H](C[C@@H](C)COC)NN	126725224	573647359	/nfs/dbraw/zinc/64/73/59/573647359.db2.gz	IEHSGRSUJRXAOP-BDAKNGLRSA-N	0	0	170.256	0.514	10	30		ACEERN
C[C@H](O)[C@@H]([NH3+])c1ccc(C#N)cc1[O-]	238464092	573647455	/nfs/dbraw/zinc/64/74/55/573647455.db2.gz	IGJMWNUNRFPASL-QUBYGPBYSA-N	0	0	192.218	0.644	10	30		ACEERN
N#CCN(CC#N)Cc1cnc(N)o1	308654370	573647548	/nfs/dbraw/zinc/64/75/48/573647548.db2.gz	NALFACOJCATXEZ-UHFFFAOYSA-N	0	0	191.194	0.106	10	30		ACEERN
CN(CC#N)Cc1nonc1C1CC1	259539121	573647555	/nfs/dbraw/zinc/64/75/55/573647555.db2.gz	CKEQCMRRKSZDQX-UHFFFAOYSA-N	0	0	192.222	0.902	10	30		ACEERN
CC(C)(C)N1C(=O)CCN1CCC=O	257840933	573647593	/nfs/dbraw/zinc/64/75/93/573647593.db2.gz	KAKNVIPUBMNGOQ-UHFFFAOYSA-N	0	0	198.266	0.823	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@@H]1OC	690049036	573647723	/nfs/dbraw/zinc/64/77/23/573647723.db2.gz	RNYAUNDJMNBVBM-YUMQZZPRSA-N	0	0	167.208	0.113	10	30		ACEERN
CC(=O)[C@]12CCCON1O[C@@H](C#N)C2	149364661	573647750	/nfs/dbraw/zinc/64/77/50/573647750.db2.gz	XRNIVZBJIZWPTG-RKDXNWHRSA-N	0	0	196.206	0.569	10	30		ACEERN
N#Cc1c(Cl)nc2n1CCN2	259541521	573647840	/nfs/dbraw/zinc/64/78/40/573647840.db2.gz	GJUCEPCRXCTGJU-UHFFFAOYSA-N	0	0	168.587	0.834	10	30		ACEERN
CCCOc1cccnc1/C(N)=N/O	130692657	573647919	/nfs/dbraw/zinc/64/79/19/573647919.db2.gz	MXARNNUDRHNRKC-UHFFFAOYSA-N	0	0	195.222	0.965	10	30		ACEERN
COc1cccnc1NCC#CCO	717518224	573647931	/nfs/dbraw/zinc/64/79/31/573647931.db2.gz	RTUHWBRJGACWML-UHFFFAOYSA-N	0	0	192.218	0.498	10	30		ACEERN
COc1nn(C)c2c1CNC[C@@H]2C#N	259540671	573648681	/nfs/dbraw/zinc/64/86/81/573648681.db2.gz	CNFOTNXVDKNIDS-LURJTMIESA-N	0	0	192.222	0.139	10	30		ACEERN
C[C@H]1[C@H](O)CC[C@H]1C#N	238466512	573648754	/nfs/dbraw/zinc/64/87/54/573648754.db2.gz	BRBFJSLWYPMEDY-DSYKOEDSSA-N	0	0	125.171	0.917	10	30		ACEERN
C=C[C@H](COC)NCc1cnc(N)o1	308658165	573648845	/nfs/dbraw/zinc/64/88/45/573648845.db2.gz	OXYNRPWSBNKZMO-SSDOTTSWSA-N	0	0	197.238	0.547	10	30		ACEERN
CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1C	238465991	573648898	/nfs/dbraw/zinc/64/88/98/573648898.db2.gz	GPENAUIWXCHUGV-RXMQYKEDSA-N	0	0	182.223	0.893	10	30		ACEERN
C[C@H]1C(=O)O[C@H]1CCCC=O	238457804	573648940	/nfs/dbraw/zinc/64/89/40/573648940.db2.gz	XWNRYNMRETUPAM-RQJHMYQMSA-N	0	0	156.181	0.917	10	30		ACEERN
Cc1cnnn1CCC#N	82410865	573649145	/nfs/dbraw/zinc/64/91/45/573649145.db2.gz	UAAWRIIBVFEOKY-UHFFFAOYSA-N	0	0	136.158	0.500	10	30		ACEERN
C#CCN(C)C(=O)Cc1ccccn1	130684547	573649240	/nfs/dbraw/zinc/64/92/40/573649240.db2.gz	JEALUOMPFMPCMD-UHFFFAOYSA-N	0	0	188.230	0.716	10	30		ACEERN
C=CCN1C=CC(=O)C[C@@H]1[C@@H](C)O	238466686	573649280	/nfs/dbraw/zinc/64/92/80/573649280.db2.gz	FYDSCYPMFSEHRD-PSASIEDQSA-N	0	0	181.235	0.710	10	30		ACEERN
C[C@@H](C=O)c1cc(=O)[nH][nH]1	82410346	573649294	/nfs/dbraw/zinc/64/92/94/573649294.db2.gz	JYRROOOLIKOXSC-BYPYZUCNSA-N	0	0	140.142	0.418	10	30		ACEERN
C=CC[C@]1(C(N)=O)C[C@@H](C)OC1=O	238465821	573649366	/nfs/dbraw/zinc/64/93/66/573649366.db2.gz	HLELVNFEQYZSLZ-HZGVNTEJSA-N	0	0	183.207	0.370	10	30		ACEERN
CN(C)[C@@H](C=O)c1ccccn1	259543664	573651511	/nfs/dbraw/zinc/65/15/11/573651511.db2.gz	NZFPONTXCVNJKS-VIFPVBQESA-N	0	0	164.208	0.883	10	30		ACEERN
CC(C)CN(C)C(=O)C1(C#N)COC1	258841390	573651519	/nfs/dbraw/zinc/65/15/19/573651519.db2.gz	SXMZCRLHTYLTPJ-UHFFFAOYSA-N	0	0	196.250	0.641	10	30		ACEERN
N#Cc1cc(O)ccc1NN	307115485	573651537	/nfs/dbraw/zinc/65/15/37/573651537.db2.gz	WDLMLSDWGWYRRR-UHFFFAOYSA-N	0	0	149.153	0.549	10	30		ACEERN
C#CC[C@H](CCCO)[C@H](C)O	238457870	573651637	/nfs/dbraw/zinc/65/16/37/573651637.db2.gz	JYVQVXQRZSPOSK-DTWKUNHWSA-N	0	0	156.225	0.779	10	30		ACEERN
Cc1ccnc(C2(C#N)COC2)n1	259151610	573651694	/nfs/dbraw/zinc/65/16/94/573651694.db2.gz	RVTUURLEKSBCOF-UHFFFAOYSA-N	0	0	175.191	0.577	10	30		ACEERN
C=C1C[C@](C)(C=O)[C@H](C=O)C[C@@H]1O	238466049	573651820	/nfs/dbraw/zinc/65/18/20/573651820.db2.gz	VENPVHIWRAVOQM-LPEHRKFASA-N	0	0	182.219	0.718	10	30		ACEERN
C[C@H](CC1(C)OCCO1)[C@@H](C#N)CO	238465865	573651870	/nfs/dbraw/zinc/65/18/70/573651870.db2.gz	VNHRCBLCSQHCFG-BDAKNGLRSA-N	0	0	199.250	0.908	10	30		ACEERN
C[C@H]1CC(NN(C)C)=CC1=O	238466027	573652040	/nfs/dbraw/zinc/65/20/40/573652040.db2.gz	XXIGOOPFWDXIGV-LURJTMIESA-N	0	0	154.213	0.545	10	30		ACEERN
C#CC[C@@H](C[C@H](C)COC)NN	126725008	573652049	/nfs/dbraw/zinc/65/20/49/573652049.db2.gz	IEHSGRSUJRXAOP-IUCAKERBSA-N	0	0	170.256	0.514	10	30		ACEERN
C=CC[C@@]1(C)COC(=O)C1=O	238471025	573653570	/nfs/dbraw/zinc/65/35/70/573653570.db2.gz	MPRMYLVVYDWVLV-QMMMGPOBSA-N	0	0	154.165	0.695	10	30		ACEERN
N#Cc1c[nH]c(N)cc1=S	307116527	573653060	/nfs/dbraw/zinc/65/30/60/573653060.db2.gz	YMMXKGLGXMPHCJ-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
C[C@@H]1C[C@@H]1c1nnc(CC#N)[nH]1	83811096	573653396	/nfs/dbraw/zinc/65/33/96/573653396.db2.gz	IZMZMWXIXXWIQA-RITPCOANSA-N	0	0	162.196	0.994	10	30		ACEERN
C[C@@H]1C(=O)C=C(NN(C)C)[C@H]1C	238458662	573653486	/nfs/dbraw/zinc/65/34/86/573653486.db2.gz	XBXUFBWIMODPPJ-BQBZGAKWSA-N	0	0	168.240	0.791	10	30		ACEERN
C[C@H](S)c1nnc([C@@H](N)CO)o1	238471006	573654983	/nfs/dbraw/zinc/65/49/83/573654983.db2.gz	GVDXXODEXBYQIU-IMJSIDKUSA-N	0	0	189.240	0.053	10	30		ACEERN
C[C@]1(N)NC(c2ccccc2)=CC1=O	238458864	573655146	/nfs/dbraw/zinc/65/51/46/573655146.db2.gz	UGULYGVUYAMFEJ-NSHDSACASA-N	0	0	188.230	0.875	10	30		ACEERN
Cc1nn(CCO)c(C)c1C#N	258508991	573655217	/nfs/dbraw/zinc/65/52/17/573655217.db2.gz	LCYUMQITXMAQIY-UHFFFAOYSA-N	0	0	165.196	0.364	10	30		ACEERN
N#C[C@@H](N)Cc1cn2ccsc2n1	259542521	573655356	/nfs/dbraw/zinc/65/53/56/573655356.db2.gz	CSLCZXZRKGTJLD-LURJTMIESA-N	0	0	192.247	0.789	10	30		ACEERN
CN(C)[C@H](C=O)c1ccccn1	259543662	573655383	/nfs/dbraw/zinc/65/53/83/573655383.db2.gz	NZFPONTXCVNJKS-SECBINFHSA-N	0	0	164.208	0.883	10	30		ACEERN
C[C@@H]1C(=O)C=CC(=O)[C@H]1C	238458239	573655427	/nfs/dbraw/zinc/65/54/27/573655427.db2.gz	XTPLABZANFXAQG-WDSKDSINSA-N	0	0	138.166	0.967	10	30		ACEERN
N#Cc1cc(N)n(Cc2ccncc2)n1	259617056	573657134	/nfs/dbraw/zinc/65/71/34/573657134.db2.gz	BXRDOOASMPKGEO-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C[C@H]1C[C@@H]1c1nnc(CC#N)[nH]1	83811097	573657219	/nfs/dbraw/zinc/65/72/19/573657219.db2.gz	IZMZMWXIXXWIQA-WDSKDSINSA-N	0	0	162.196	0.994	10	30		ACEERN
O=CCc1ncc2c(O)cccn12	258506758	573657450	/nfs/dbraw/zinc/65/74/50/573657450.db2.gz	KLIKBWRVZYTDNZ-UHFFFAOYSA-N	0	0	176.175	0.781	10	30		ACEERN
N#CCC[C@H]1C[C@H]1O	259543988	573657503	/nfs/dbraw/zinc/65/75/03/573657503.db2.gz	GPZFVEPOBFLVFU-NTSWFWBYSA-N	0	0	111.144	0.671	10	30		ACEERN
Cn1ccc(-n2nc(C#N)cc2N)n1	259545002	573657526	/nfs/dbraw/zinc/65/75/26/573657526.db2.gz	CLOMRGFYBZNAJQ-UHFFFAOYSA-N	0	0	188.194	0.060	10	30		ACEERN
C#C[C@H](C=C)[C@@H](O)C=C	224505757	573657555	/nfs/dbraw/zinc/65/75/55/573657555.db2.gz	YVPODCSUNMMCHD-SFYZADRCSA-N	0	0	122.167	0.969	10	30		ACEERN
O=CCc1nc(Cc2ccco2)no1	258083761	573657604	/nfs/dbraw/zinc/65/76/04/573657604.db2.gz	RAUFVNDEYROTCK-UHFFFAOYSA-N	0	0	192.174	0.995	10	30		ACEERN
C#CCN1C(=O)CC(C)(C)C1=O	78881351	573657642	/nfs/dbraw/zinc/65/76/42/573657642.db2.gz	TWRQOWSDPDRPQO-UHFFFAOYSA-N	0	0	165.192	0.405	10	30		ACEERN
N#CCCNC[C@H](O)c1ccco1	393546472	573657659	/nfs/dbraw/zinc/65/76/59/573657659.db2.gz	HPZBTNVYQRBREM-QMMMGPOBSA-N	0	0	180.207	0.816	10	30		ACEERN
N#CCC[C@H]1C[C@@H]1O	259543993	573657678	/nfs/dbraw/zinc/65/76/78/573657678.db2.gz	GPZFVEPOBFLVFU-WDSKDSINSA-N	0	0	111.144	0.671	10	30		ACEERN
COC1=CC(=O)CC[C@H]1O	144623566	573657744	/nfs/dbraw/zinc/65/77/44/573657744.db2.gz	DNKXKUCEEAKIPE-ZCFIWIBFSA-N	0	0	142.154	0.241	10	30		ACEERN
CN(CC#N)Cc1ccc[nH]1	258851927	573657780	/nfs/dbraw/zinc/65/77/80/573657780.db2.gz	SAHIVPCONPIIOL-UHFFFAOYSA-N	0	0	149.197	0.970	10	30		ACEERN
CN1C[C@@H](C#N)C(F)(F)C1	259543063	573658847	/nfs/dbraw/zinc/65/88/47/573658847.db2.gz	BLOYTVDDFJIRPE-RXMQYKEDSA-N	0	0	146.140	0.707	10	30		ACEERN
N#CCC[C@@H]1OC[C@@H](CO)O1	144623211	573658875	/nfs/dbraw/zinc/65/88/75/573658875.db2.gz	TYPFFDAGSUYVNH-RNFRBKRXSA-N	0	0	157.169	0.024	10	30		ACEERN
CC(=O)C1=CN[C@H](C)C(C(C)=O)=C1	238472071	573658154	/nfs/dbraw/zinc/65/81/54/573658154.db2.gz	KKRGSYGKGONWQB-ZCFIWIBFSA-N	0	0	179.219	0.966	10	30		ACEERN
Cc1ccnc(N=C(CO)CO)c1	238471486	573658210	/nfs/dbraw/zinc/65/82/10/573658210.db2.gz	HHRGJJRRRFVRGV-UHFFFAOYSA-N	0	0	180.207	0.447	10	30		ACEERN
C=CCNC(=O)C(C)(C)C(=O)OC	258851181	573658347	/nfs/dbraw/zinc/65/83/47/573658347.db2.gz	XQOVPZSFTPQICF-UHFFFAOYSA-N	0	0	185.223	0.488	10	30		ACEERN
Cn1cc(-c2cc(C#N)no2)cn1	259544529	573658353	/nfs/dbraw/zinc/65/83/53/573658353.db2.gz	BAONXJZNFPIDDD-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
O=C[C@H]1NCCc2cc(F)c(O)cc21	75643432	573658550	/nfs/dbraw/zinc/65/85/50/573658550.db2.gz	BBHWZUZVQMGTJW-SECBINFHSA-N	0	0	195.193	0.917	10	30		ACEERN
C#C[C@]1(C)O[C@@H]1[C@@H](C)O	238471358	573658663	/nfs/dbraw/zinc/65/86/63/573658663.db2.gz	IEMXYTGGVOVAOZ-QYNIQEEDSA-N	0	0	126.155	0.158	10	30		ACEERN
N#CCc1cncn1-c1cnco1	259544618	573658675	/nfs/dbraw/zinc/65/86/75/573658675.db2.gz	BBEXOUAJPVXFKZ-UHFFFAOYSA-N	0	0	174.163	0.926	10	30		ACEERN
CN1C[C@H](C#N)C(F)(F)C1	259543071	573658793	/nfs/dbraw/zinc/65/87/93/573658793.db2.gz	BLOYTVDDFJIRPE-YFKPBYRVSA-N	0	0	146.140	0.707	10	30		ACEERN
N#CCCNC[C@@H](O)c1ccco1	393546471	573658822	/nfs/dbraw/zinc/65/88/22/573658822.db2.gz	HPZBTNVYQRBREM-MRVPVSSYSA-N	0	0	180.207	0.816	10	30		ACEERN
C=CC(C)(C)[C@@H]1NC(=O)[C@H]1[C@@H](C)O	238472419	573659070	/nfs/dbraw/zinc/65/90/70/573659070.db2.gz	MIRDLYAZQCJZPZ-GJMOJQLCSA-N	0	0	183.251	0.694	10	30		ACEERN
C#C[C@@H]1C[C@@]1(C)CO	144606297	573659101	/nfs/dbraw/zinc/65/91/01/573659101.db2.gz	HZNNFZRPDXEHSP-RQJHMYQMSA-N	0	0	110.156	0.638	10	30		ACEERN
C[C@@H]1C[C@@H]2CC(=O)C=CN2CO1	238472153	573659226	/nfs/dbraw/zinc/65/92/26/573659226.db2.gz	LBYKCZKCAMWORF-HTQZYQBOSA-N	0	0	167.208	0.910	10	30		ACEERN
COC(=O)CC1=CCCC1=O	144590389	573659687	/nfs/dbraw/zinc/65/96/87/573659687.db2.gz	WCSCLKCGVJYBBI-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
O=C[C@@H]1NCCc2ccc(O)c(F)c21	75643427	573662629	/nfs/dbraw/zinc/66/26/29/573662629.db2.gz	ODTCECDNWLGTDE-ZETCQYMHSA-N	0	0	195.193	0.917	10	30		ACEERN
COC1=CC(=O)CC[C@@H]1O	144623369	573662691	/nfs/dbraw/zinc/66/26/91/573662691.db2.gz	DNKXKUCEEAKIPE-LURJTMIESA-N	0	0	142.154	0.241	10	30		ACEERN
C#C[C@H](C=C)[C@H](O)C=C	224505655	573662831	/nfs/dbraw/zinc/66/28/31/573662831.db2.gz	YVPODCSUNMMCHD-HTQZYQBOSA-N	0	0	122.167	0.969	10	30		ACEERN
C#C[C@@H](C=C)[C@@H](O)C=C	224505801	573662870	/nfs/dbraw/zinc/66/28/70/573662870.db2.gz	YVPODCSUNMMCHD-YUMQZZPRSA-N	0	0	122.167	0.969	10	30		ACEERN
N#CC(=O)c1c[nH]c2ncncc12	259544983	573663017	/nfs/dbraw/zinc/66/30/17/573663017.db2.gz	BDSUPQQEHGWVMS-UHFFFAOYSA-N	0	0	172.147	0.664	10	30		ACEERN
CSC(=NC[C@H]1CCOC1)NC#N	83824145	573665143	/nfs/dbraw/zinc/66/51/43/573665143.db2.gz	ZOSOPTAGKOZRGY-SSDOTTSWSA-N	0	0	199.279	0.813	10	30		ACEERN
CC[C@@H](C)NC(=O)C#N	258856697	573665153	/nfs/dbraw/zinc/66/51/53/573665153.db2.gz	YFPMCKWFZVKDKI-RXMQYKEDSA-N	0	0	126.159	0.425	10	30		ACEERN
COc1nc2c(s1)[C@H](C#N)CNC2	259546275	573665353	/nfs/dbraw/zinc/66/53/53/573665353.db2.gz	CXVVSRVUQAOCDY-RXMQYKEDSA-N	0	0	195.247	0.862	10	30		ACEERN
C=CC[C@H](O)[C@@](C)(O)[C@@H](C)O	238474814	573665356	/nfs/dbraw/zinc/66/53/56/573665356.db2.gz	HAUBJVUCTHUXLK-CSMHCCOUSA-N	0	0	160.213	0.055	10	30		ACEERN
C=C[C@@H]1CC(=O)N[C@@H](C)[C@@H]1CO	238474668	573665413	/nfs/dbraw/zinc/66/54/13/573665413.db2.gz	QVKZOMPIXDLGOD-RNJXMRFFSA-N	0	0	169.224	0.306	10	30		ACEERN
CS/C(=N\C#N)NC1CC1	83823992	573667051	/nfs/dbraw/zinc/66/70/51/573667051.db2.gz	ZDTRPMYKLIDHEN-UHFFFAOYSA-N	0	0	155.226	0.938	10	30		ACEERN
Cc1ccc(/C=N/NC(N)=S)nc1	83824654	573667042	/nfs/dbraw/zinc/66/70/42/573667042.db2.gz	GCOGDTJGUAXBCX-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
Cc1nc(C[C@@H](C#N)C[NH3+])ns1	259617826	573667638	/nfs/dbraw/zinc/66/76/38/573667638.db2.gz	GOIUDCDIVRUOFQ-ZCFIWIBFSA-N	0	0	182.252	0.488	10	30		ACEERN
CC(C)COC(=O)CC=O	144592561	573667709	/nfs/dbraw/zinc/66/77/09/573667709.db2.gz	MCKCTXIBLYKKJH-UHFFFAOYSA-N	0	0	144.170	0.775	10	30		ACEERN
CN1CCc2c(C#N)ccnc2C1	259546536	573667101	/nfs/dbraw/zinc/66/71/01/573667101.db2.gz	BGCGYTHMKBURBV-UHFFFAOYSA-N	0	0	173.219	0.941	10	30		ACEERN
C[C@H](O)[C@@H]1CC[C@@H]1C#N	238475093	573667123	/nfs/dbraw/zinc/66/71/23/573667123.db2.gz	GXSKAGKZJYFLRD-XVMARJQXSA-N	0	0	125.171	0.917	10	30		ACEERN
N#CCCC1OCC(O)CO1	144620899	573667286	/nfs/dbraw/zinc/66/72/86/573667286.db2.gz	VMAOJJWOEFXATB-UHFFFAOYSA-N	0	0	157.169	0.024	10	30		ACEERN
C[C@@H]1C[C@@H](NCCCCC#N)C(=O)O1	308661735	573668551	/nfs/dbraw/zinc/66/85/51/573668551.db2.gz	QGMIVHAJJFNZOW-RKDXNWHRSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CC/C=C\C[C@@H]([NH3+])C(=O)[O-]	215321409	573667820	/nfs/dbraw/zinc/66/78/20/573667820.db2.gz	VKFQAZARPWCXIY-IQXGSHKSSA-N	0	0	155.197	0.921	10	30		ACEERN
C#C[C@H]1C[C@]1(C)CO	144606086	573667863	/nfs/dbraw/zinc/66/78/63/573667863.db2.gz	HZNNFZRPDXEHSP-NKWVEPMBSA-N	0	0	110.156	0.638	10	30		ACEERN
C=CC/C=C\C[C@H]([NH3+])C(=O)[O-]	215321367	573667939	/nfs/dbraw/zinc/66/79/39/573667939.db2.gz	VKFQAZARPWCXIY-MJSGSUOKSA-N	0	0	155.197	0.921	10	30		ACEERN
C[C@H](O)[C@@H]1CCC=CC1=O	238474296	573667997	/nfs/dbraw/zinc/66/79/97/573667997.db2.gz	DXRXLXGIQHEZPT-BQBZGAKWSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H]1CCC(=O)N[C@]1(C)C#N	238475387	573668019	/nfs/dbraw/zinc/66/80/19/573668019.db2.gz	SVBKYYJKJBNJNK-POYBYMJQSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@]1(C(C#N)C#N)CCC(=O)N1	238474713	573668074	/nfs/dbraw/zinc/66/80/74/573668074.db2.gz	QGHUDUFIYVRTMV-QMMMGPOBSA-N	0	0	163.180	0.318	10	30		ACEERN
Cc1nc(C[C@H](C#N)C[NH3+])ns1	259617816	573668082	/nfs/dbraw/zinc/66/80/82/573668082.db2.gz	GOIUDCDIVRUOFQ-LURJTMIESA-N	0	0	182.252	0.488	10	30		ACEERN
N#Cc1nonc1CN1C[C@H]2C[C@H]2C1	259546259	573668204	/nfs/dbraw/zinc/66/82/04/573668204.db2.gz	CXQDDMZQTMOFTL-KNVOCYPGSA-N	0	0	190.206	0.393	10	30		ACEERN
C[C@@H]1C[C@@H]2OC(C)(C)O[C@@]2(C=O)O1	238474606	573668401	/nfs/dbraw/zinc/66/84/01/573668401.db2.gz	UAZPCIGBDVHQSV-BKPPORCPSA-N	0	0	186.207	0.842	10	30		ACEERN
CCS/C(=C/C#C[C@@H](C)O)CO	150128844	573676214	/nfs/dbraw/zinc/67/62/14/573676214.db2.gz	UPWDXKYKPCUSKC-GTUWVTDSSA-N	0	0	186.276	1.000	10	30		ACEERN
C=CC[C@@H](C)[C@@H](O)CCO	238468078	573675685	/nfs/dbraw/zinc/67/56/85/573675685.db2.gz	NDDKUFJTMSMYHA-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCN(CC)c1cccc(C[NH3+])n1	130805128	573675736	/nfs/dbraw/zinc/67/57/36/573675736.db2.gz	CSSUMCMNGSSOTJ-UHFFFAOYSA-N	0	0	189.262	1.000	10	30		ACEERN
C[N@@H+]1CCC[C@H]1CC#CC(=O)[O-]	258076189	573675784	/nfs/dbraw/zinc/67/57/84/573675784.db2.gz	FOXTZOOFGZAYCD-MRVPVSSYSA-N	0	0	167.208	0.559	10	30		ACEERN
CC[C@@H]1OCC[C@@H](O)[C@@H]1C#N	259617361	573675785	/nfs/dbraw/zinc/67/57/85/573675785.db2.gz	NHWCKVOKHCBALP-RNJXMRFFSA-N	0	0	155.197	0.686	10	30		ACEERN
N#C[C@H](N)CCOCC(F)F	130803734	573675799	/nfs/dbraw/zinc/67/57/99/573675799.db2.gz	GOMXYYMHNLFHGU-RXMQYKEDSA-N	0	0	164.155	0.509	10	30		ACEERN
C[C@@](O)(CO)CCCC#N	238467871	573675864	/nfs/dbraw/zinc/67/58/64/573675864.db2.gz	VLLCKWRFTGAVLL-ZETCQYMHSA-N	0	0	143.186	0.424	10	30		ACEERN
Cc1ncc(-c2cc(C#N)cnn2)nn1	259548406	573675974	/nfs/dbraw/zinc/67/59/74/573675974.db2.gz	DCASHJJJRUVSHU-UHFFFAOYSA-N	0	0	198.189	0.509	10	30		ACEERN
C[C@H]1CNC(=O)N[C@]1(C)C#N	238468037	573676028	/nfs/dbraw/zinc/67/60/28/573676028.db2.gz	AGJJLRNDWAUWKO-CAHLUQPWSA-N	0	0	153.185	0.218	10	30		ACEERN
CN[C@H](C#N)C1CSC1	259548766	573676089	/nfs/dbraw/zinc/67/60/89/573676089.db2.gz	HAJVPPBWRCTMML-ZCFIWIBFSA-N	0	0	142.227	0.461	10	30		ACEERN
C=CCn1cncc(N)c1=O	197449131	573676142	/nfs/dbraw/zinc/67/61/42/573676142.db2.gz	UPRBYTCTDFPLTP-UHFFFAOYSA-N	0	0	151.169	0.012	10	30		ACEERN
C[C@H](CC=O)SC(N)=S	238469425	573678574	/nfs/dbraw/zinc/67/85/74/573678574.db2.gz	YPXXBUDUTOLEQN-SCSAIBSYSA-N	0	0	163.267	0.941	10	30		ACEERN
N#C[C@H]1CCCN1c1nonc1N	259550809	573678666	/nfs/dbraw/zinc/67/86/66/573678666.db2.gz	CWVUGMHPWWHJSU-RXMQYKEDSA-N	0	0	179.183	0.144	10	30		ACEERN
Cc1cc2n(c1C#N)NC(=O)CN2C	259548449	573678780	/nfs/dbraw/zinc/67/87/80/573678780.db2.gz	DCTWQIPTCWGEHM-UHFFFAOYSA-N	0	0	190.206	0.188	10	30		ACEERN
C[C@@H](C#CCO)NC(=O)OC(C)(C)C	238468718	573678948	/nfs/dbraw/zinc/67/89/48/573678948.db2.gz	JCWWVVKTDQRWQI-QMMMGPOBSA-N	0	0	199.250	0.895	10	30		ACEERN
C[C@H]1[C@H]2CC[C@@H](CC=O)N1C(=O)O2	238468778	573678984	/nfs/dbraw/zinc/67/89/84/573678984.db2.gz	XXHPDVGWKKBRHL-BIIVOSGPSA-N	0	0	183.207	0.947	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)N[C@H](C)C1=O	259548982	573679035	/nfs/dbraw/zinc/67/90/35/573679035.db2.gz	CVMXJPLLTHLQOG-RITPCOANSA-N	0	0	181.195	0.229	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCC(=O)OC	308412942	573679088	/nfs/dbraw/zinc/67/90/88/573679088.db2.gz	MFXWGKMKHLAXPE-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
N#Cc1nc([C@@H]2CCOC2)oc1N	85016858	573679170	/nfs/dbraw/zinc/67/91/70/573679170.db2.gz	VZFSTMXANUJFNC-RXMQYKEDSA-N	0	0	179.179	0.632	10	30		ACEERN
N#C[C@@H]1CCCc2nc3c(n21)CNC3	259548925	573679196	/nfs/dbraw/zinc/67/91/96/573679196.db2.gz	CTJKSPHDKUDOHS-ZETCQYMHSA-N	0	0	188.234	0.887	10	30		ACEERN
N#Cc1nc2c([nH]1)C[S@@](=O)C2	259551868	573681537	/nfs/dbraw/zinc/68/15/37/573681537.db2.gz	HKFCVGVAXRKMMO-UHFFFAOYSA-N	0	0	167.193	0.044	10	30		ACEERN
C=CC[C@@H](OC(C)=O)[C@H](C)O	214945277	573681638	/nfs/dbraw/zinc/68/16/38/573681638.db2.gz	YLVDPKGNOHRDJS-POYBYMJQSA-N	0	0	158.197	0.875	10	30		ACEERN
C=C[C@](C)(O)CSCCO	238468876	573681661	/nfs/dbraw/zinc/68/16/61/573681661.db2.gz	BVIBNDGVKRBYOB-ZETCQYMHSA-N	0	0	162.254	0.649	10	30		ACEERN
Cn1cc(OCCS)cn1	124867209	573681950	/nfs/dbraw/zinc/68/19/50/573681950.db2.gz	QTSBFGVFKRUTFE-UHFFFAOYSA-N	0	0	158.226	0.729	10	30		ACEERN
C#C/C=C(/C)CO	214944749	573685409	/nfs/dbraw/zinc/68/54/09/573685409.db2.gz	CXJQXXUKVILMQO-XQRVVYSFSA-N	0	0	96.129	0.558	10	30		ACEERN
C#C[C@H](N[C@@H](C)CC#N)[C@H]1CCOC1	308671000	573685454	/nfs/dbraw/zinc/68/54/54/573685454.db2.gz	VCLABMPQEUHRQK-DCAQKATOSA-N	0	0	192.262	0.916	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(O)c1ccccn1	238470615	573685513	/nfs/dbraw/zinc/68/55/13/573685513.db2.gz	NOOSHVOZPREJMY-ZJUUUORDSA-N	0	0	179.219	0.836	10	30		ACEERN
C[C@H](S)[C@H](C)[C@@H]([NH3+])C(=O)[O-]	238470735	573685579	/nfs/dbraw/zinc/68/55/79/573685579.db2.gz	UCCHKEZJFKRHCX-VAYJURFESA-N	0	0	163.242	0.353	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(O)c1cccnc1	238470631	573685588	/nfs/dbraw/zinc/68/55/88/573685588.db2.gz	ZNSKYPMSFJFPDN-ZJUUUORDSA-N	0	0	179.219	0.836	10	30		ACEERN
N#Cc1cnn([C@@H]2CCOC2=O)c1	306303480	573685605	/nfs/dbraw/zinc/68/56/05/573685605.db2.gz	FNXGABFRQXUPNX-SSDOTTSWSA-N	0	0	177.163	0.243	10	30		ACEERN
Cc1nonc1-c1cc(C#N)on1	259556606	573685620	/nfs/dbraw/zinc/68/56/20/573685620.db2.gz	WMUFOAHAAUSRNY-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
COC(=O)c1nonc1CCC#N	259555946	573685625	/nfs/dbraw/zinc/68/56/25/573685625.db2.gz	DOPQKABGBGWSTB-UHFFFAOYSA-N	0	0	181.151	0.312	10	30		ACEERN
COCCN1C(=O)C[C@@H](C#N)[C@@H]1C	259159357	573685733	/nfs/dbraw/zinc/68/57/33/573685733.db2.gz	AABZKLQXHOINMQ-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
C=CC[C@@]1(C)C(=O)COC1=O	238470109	573685753	/nfs/dbraw/zinc/68/57/53/573685753.db2.gz	YVJLFRAGVIIYPF-QMMMGPOBSA-N	0	0	154.165	0.695	10	30		ACEERN
C[C@@H]1C=CN2C(=O)CC[C@H]2[C@@H]1C=O	238470432	573685758	/nfs/dbraw/zinc/68/57/58/573685758.db2.gz	UDFJUHPQWYEPLV-HLTSFMKQSA-N	0	0	179.219	0.956	10	30		ACEERN
N#Cc1nc([C@@H]2CCCO2)oc1N	85016836	573685795	/nfs/dbraw/zinc/68/57/95/573685795.db2.gz	MUYZLFZTGJEHOW-LURJTMIESA-N	0	0	179.179	0.980	10	30		ACEERN
Cc1nc(C=NNCCCO)cs1	393548847	573685814	/nfs/dbraw/zinc/68/58/14/573685814.db2.gz	RVTQEBXEFMDEQC-UHFFFAOYSA-N	0	0	199.279	0.757	10	30		ACEERN
CC(=NNCCO)[C@@H]1CC1(C)C	393547762	573685821	/nfs/dbraw/zinc/68/58/21/573685821.db2.gz	IDUKDHLBOODEBD-QMMMGPOBSA-N	0	0	170.256	0.990	10	30		ACEERN
C#C/C(=C\C)CCO	237984679	573685960	/nfs/dbraw/zinc/68/59/60/573685960.db2.gz	INBBUZJWWZYGKS-QPJJXVBHSA-N	0	0	110.156	0.948	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NC1CC1	308421424	573686067	/nfs/dbraw/zinc/68/60/67/573686067.db2.gz	TWWXNXXIMIWNIQ-QMMMGPOBSA-N	0	0	184.239	0.385	10	30		ACEERN
CCN(O)C(=O)[C@@H]([NH3+])C(C)(C)C	396434114	573687843	/nfs/dbraw/zinc/68/78/43/573687843.db2.gz	XVPNVAUVAZJZLO-ZCFIWIBFSA-N	0	0	174.244	0.598	10	30		ACEERN
COCCN1C(=O)C[C@H](C#N)[C@H]1C	259159351	573687861	/nfs/dbraw/zinc/68/78/61/573687861.db2.gz	AABZKLQXHOINMQ-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
CC[C@@H](C#N)NCc1cnn(C)n1	308417737	573687886	/nfs/dbraw/zinc/68/78/86/573687886.db2.gz	NQCIHTFZIKXOCC-ZETCQYMHSA-N	0	0	179.227	0.207	10	30		ACEERN
N#Cc1nc(C[C@H]2CCCO2)oc1N	85017004	573687922	/nfs/dbraw/zinc/68/79/22/573687922.db2.gz	QZPAMFKNRLPUOC-ZCFIWIBFSA-N	0	0	193.206	0.850	10	30		ACEERN
O=C[C@H]1CCO[C@@]2(CCOC2)C1	86909525	573687929	/nfs/dbraw/zinc/68/79/29/573687929.db2.gz	PLLJUXKITHTWST-IUCAKERBSA-N	0	0	170.208	0.771	10	30		ACEERN
C[C@@](O)(CC=O)[C@H]1CCCOC1	224971374	573687936	/nfs/dbraw/zinc/68/79/36/573687936.db2.gz	QFYDJCBBLJLTHB-DTWKUNHWSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@@](O)(C=O)[C@H]1CCCOC1	224971710	573687306	/nfs/dbraw/zinc/68/73/06/573687306.db2.gz	OOTHWWLWIFQQAS-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
C#C/C(=C\C)CO	237985202	573687333	/nfs/dbraw/zinc/68/73/33/573687333.db2.gz	YQXTZBRRZNDDNS-GQCTYLIASA-N	0	0	96.129	0.558	10	30		ACEERN
C[C@@H]([C@@H]1CCCO1)[C@@H](O)C=O	238478790	573687340	/nfs/dbraw/zinc/68/73/40/573687340.db2.gz	ZWXRXRQMFZWEJO-CSMHCCOUSA-N	0	0	158.197	0.361	10	30		ACEERN
COc1ccc([C@@H](N)C=O)c(OC)c1	259556530	573687343	/nfs/dbraw/zinc/68/73/43/573687343.db2.gz	XUQAPILGUQCTDP-VIFPVBQESA-N	0	0	195.218	0.903	10	30		ACEERN
Cc1ccc([C@@H](N)C[NH3+])c(C#N)c1	238478788	573687361	/nfs/dbraw/zinc/68/73/61/573687361.db2.gz	CTOMLSRFGONJDO-JTQLQIEISA-N	0	0	175.235	0.825	10	30		ACEERN
C[C@](O)(CC=O)[C@H]1CCCOC1	224971404	573687396	/nfs/dbraw/zinc/68/73/96/573687396.db2.gz	QFYDJCBBLJLTHB-IUCAKERBSA-N	0	0	172.224	0.753	10	30		ACEERN
C=CC[C@H]1NC[C@H](C)OC1=O	238479404	573687402	/nfs/dbraw/zinc/68/74/02/573687402.db2.gz	YIIVPGZZXVQJOQ-NKWVEPMBSA-N	0	0	155.197	0.466	10	30		ACEERN
CC(C)C[C@@H]([NH3+])c1[n-][nH]c(=O)c1C#N	259556415	573687457	/nfs/dbraw/zinc/68/74/57/573687457.db2.gz	DRQAZHQLZHPNKI-SSDOTTSWSA-N	0	0	194.238	0.621	10	30		ACEERN
N/C(=N/O)c1ncn(CC2CCC2)n1	83842032	573687463	/nfs/dbraw/zinc/68/74/63/573687463.db2.gz	DLFOBUKFNGXKGA-UHFFFAOYSA-N	0	0	195.226	0.173	10	30		ACEERN
Cn1cnnc1-c1cc(C#N)on1	259556452	573687470	/nfs/dbraw/zinc/68/74/70/573687470.db2.gz	WJOHOKIQYNUCRX-UHFFFAOYSA-N	0	0	175.151	0.342	10	30		ACEERN
C[C@](O)(CC=O)[C@@H]1CCCOC1	224971335	573687535	/nfs/dbraw/zinc/68/75/35/573687535.db2.gz	QFYDJCBBLJLTHB-BDAKNGLRSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@H](O)C#C[C@H](O)Cc1ccccc1	238478760	573687574	/nfs/dbraw/zinc/68/75/74/573687574.db2.gz	QTAIPQFQYVTFIW-JQWIXIFHSA-N	0	0	190.242	0.974	10	30		ACEERN
COc1ccc([C@H](N)C=O)c(OC)c1	259556527	573687620	/nfs/dbraw/zinc/68/76/20/573687620.db2.gz	XUQAPILGUQCTDP-SECBINFHSA-N	0	0	195.218	0.903	10	30		ACEERN
C[C@H]1CC[C@H](C=NNCCO)C1	393549193	573687630	/nfs/dbraw/zinc/68/76/30/573687630.db2.gz	IPHYORATVCUSJV-IUCAKERBSA-N	0	0	170.256	0.990	10	30		ACEERN
C[C@@](O)(C=O)[C@@H]1CCCOC1	224971631	573687681	/nfs/dbraw/zinc/68/76/81/573687681.db2.gz	OOTHWWLWIFQQAS-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
C=CC[C@@H](O)C#C[C@H](C)O	238478727	573687688	/nfs/dbraw/zinc/68/76/88/573687688.db2.gz	NKKFHRFQIUJVLD-JGVFFNPUSA-N	0	0	140.182	0.308	10	30		ACEERN
N#Cc1nc([C@H]2CCCO2)oc1N	85016832	573687696	/nfs/dbraw/zinc/68/76/96/573687696.db2.gz	MUYZLFZTGJEHOW-ZCFIWIBFSA-N	0	0	179.179	0.980	10	30		ACEERN
Cc1cc(C#N)c([N+](=O)[O-])c(N)n1	259618142	573687736	/nfs/dbraw/zinc/68/77/36/573687736.db2.gz	GPKNRGLUODHTNK-UHFFFAOYSA-N	0	0	178.151	0.752	10	30		ACEERN
C#CCN(CC=C)C(=O)NC1CC1	393549879	573687822	/nfs/dbraw/zinc/68/78/22/573687822.db2.gz	BLOQWKGOSCMKSV-UHFFFAOYSA-N	0	0	178.235	0.980	10	30		ACEERN
O=C[C@@H]1NCCc2c(F)cc(O)cc21	75740970	573690514	/nfs/dbraw/zinc/69/05/14/573690514.db2.gz	AMPWWWHITFBVCQ-JTQLQIEISA-N	0	0	195.193	0.917	10	30		ACEERN
C[C@H](O)C#C/C=C1/OCO[C@@H]1C	238479046	573690529	/nfs/dbraw/zinc/69/05/29/573690529.db2.gz	ONGZEBLTPGZYQN-NLHCUKTESA-N	0	0	168.192	0.647	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1CCSC1	224570125	573690554	/nfs/dbraw/zinc/69/05/54/573690554.db2.gz	DAWAGZPMDPLFCP-DTWKUNHWSA-N	0	0	180.276	0.854	10	30		ACEERN
C#CCCC(=O)NC1CCC(O)CC1	236488504	573690556	/nfs/dbraw/zinc/69/05/56/573690556.db2.gz	YPROKFVWDUZHIT-UHFFFAOYSA-N	0	0	195.262	0.820	10	30		ACEERN
C[C@H](O)C#C/C=C/CCCO	238479127	573690558	/nfs/dbraw/zinc/69/05/58/573690558.db2.gz	DKNPSEYHBXNGHX-HPOULIHZSA-N	0	0	154.209	0.699	10	30		ACEERN
C#C[C@@H](O)[C@]1(C)CCCO1	122067372	573690575	/nfs/dbraw/zinc/69/05/75/573690575.db2.gz	MTCUHAVCXDLEDT-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@H](O)C#C[C@H](O)C(C)(C)C	238478678	573690604	/nfs/dbraw/zinc/69/06/04/573690604.db2.gz	HJVFVOBZTHRBBG-YUMQZZPRSA-N	0	0	156.225	0.778	10	30		ACEERN
CCS(=O)(=O)CCC=O	78974405	573690721	/nfs/dbraw/zinc/69/07/21/573690721.db2.gz	ALMREHNOFULBLI-UHFFFAOYSA-N	0	0	150.199	0.010	10	30		ACEERN
C#CCC[C@H](O)CCCO	236489285	573690797	/nfs/dbraw/zinc/69/07/97/573690797.db2.gz	TWISWWLFORUCLW-QMMMGPOBSA-N	0	0	142.198	0.533	10	30		ACEERN
O=CCCn1c(=O)oc2cccnc21	83878322	573690798	/nfs/dbraw/zinc/69/07/98/573690798.db2.gz	FNOMPXNVDOROEH-UHFFFAOYSA-N	0	0	192.174	0.579	10	30		ACEERN
C#CCC(=O)NC1(CO)CCCCC1	236482180	573690996	/nfs/dbraw/zinc/69/09/96/573690996.db2.gz	VGKZEDLBKWWHFY-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C#CCN[C@@H](C#N)[C@@H]1CCSC1	224569994	573690999	/nfs/dbraw/zinc/69/09/99/573690999.db2.gz	DAWAGZPMDPLFCP-BDAKNGLRSA-N	0	0	180.276	0.854	10	30		ACEERN
CC(=O)[C@@](C)(C#N)CCOCCO	393550808	573691028	/nfs/dbraw/zinc/69/10/28/573691028.db2.gz	RIOPXLFRDBMVFR-SECBINFHSA-N	0	0	185.223	0.504	10	30		ACEERN
CS[C@H](C)CNCC#N	122066630	573691081	/nfs/dbraw/zinc/69/10/81/573691081.db2.gz	VODLHKAVRJHVDY-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
C#CC[C@@H](NN)c1ccncc1OC	126720310	573691151	/nfs/dbraw/zinc/69/11/51/573691151.db2.gz	ZRAPGTKVFXJXGQ-SECBINFHSA-N	0	0	191.234	0.618	10	30		ACEERN
O=c1[nH]c2ccc([C@@H]3CO3)cc2[nH]1	259164960	573692437	/nfs/dbraw/zinc/69/24/37/573692437.db2.gz	GMGCGCICVGGAMC-QMMMGPOBSA-N	0	0	176.175	0.928	10	30		ACEERN
Cc1nc([C@H](N)C#N)c(C)n1C	259558538	573692450	/nfs/dbraw/zinc/69/24/50/573692450.db2.gz	CHHFLIIHHUOHLF-SSDOTTSWSA-N	0	0	164.212	0.560	10	30		ACEERN
CC[C@@H](NCc1ccoc1)/C(N)=N/O	130751090	573691821	/nfs/dbraw/zinc/69/18/21/573691821.db2.gz	VARQIFTUWANGSY-MRVPVSSYSA-N	0	0	197.238	0.894	10	30		ACEERN
C#CCCC(=O)CCCO	236481373	573691917	/nfs/dbraw/zinc/69/19/17/573691917.db2.gz	NKEQTCUPNQQLSW-UHFFFAOYSA-N	0	0	140.182	0.741	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N[C@H](C)C/C(N)=N/O	224482470	573691946	/nfs/dbraw/zinc/69/19/46/573691946.db2.gz	CBRUQNPYAGZAAC-XVMARJQXSA-N	0	0	199.254	0.284	10	30		ACEERN
NC(=O)CON=C1C[C@@H]2C=CC[C@@H]12	308419387	573691950	/nfs/dbraw/zinc/69/19/50/573691950.db2.gz	SATWVLUWICUNEM-NKWVEPMBSA-N	0	0	180.207	0.440	10	30		ACEERN
C#CC[C@H](O)CCCO	236489226	573692138	/nfs/dbraw/zinc/69/21/38/573692138.db2.gz	NVINCWPDMOAPDE-ZETCQYMHSA-N	0	0	128.171	0.143	10	30		ACEERN
NC(=O)CON=C1C[C@@H]2C=CC[C@H]12	308419382	573692298	/nfs/dbraw/zinc/69/22/98/573692298.db2.gz	SATWVLUWICUNEM-BQBZGAKWSA-N	0	0	180.207	0.440	10	30		ACEERN
CN1CCN(C2(C=O)CCCC2)CC1	258085079	573692307	/nfs/dbraw/zinc/69/23/07/573692307.db2.gz	MQQADOCNMBVIDB-UHFFFAOYSA-N	0	0	196.294	0.746	10	30		ACEERN
C#C[C@@H](O)C#C/C=C/C	237991342	573692976	/nfs/dbraw/zinc/69/29/76/573692976.db2.gz	HEYSABKJENWLHU-RYEJSQLPSA-N	0	0	120.151	0.560	10	30		ACEERN
C=C[C@H](O)[C@H](O)/C(C)=C\C	237979528	573692993	/nfs/dbraw/zinc/69/29/93/573692993.db2.gz	LHUPNIXYJYPMBF-VFYBFDEHSA-N	0	0	142.198	0.860	10	30		ACEERN
COCC1(C/C(N)=N/O)CC1	83856255	573692995	/nfs/dbraw/zinc/69/29/95/573692995.db2.gz	IPGBDBBSXFUSIO-UHFFFAOYSA-N	0	0	158.201	0.550	10	30		ACEERN
C#C[C@H](O)[C@]1(C)CCCO1	122067819	573693002	/nfs/dbraw/zinc/69/30/02/573693002.db2.gz	MTCUHAVCXDLEDT-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
CC(=O)[C@](C)(C#N)CCOCCO	393550809	573693665	/nfs/dbraw/zinc/69/36/65/573693665.db2.gz	RIOPXLFRDBMVFR-VIFPVBQESA-N	0	0	185.223	0.504	10	30		ACEERN
C[C@@H]1N[C@](C)(C#N)[C@@H](C)N[C@@]1(C)C#N	238481756	573693674	/nfs/dbraw/zinc/69/36/74/573693674.db2.gz	PLRLASYDOKDFOU-YNFQOJQRSA-N	0	0	192.266	0.521	10	30		ACEERN
N#C[C@@H](CN1CC(O)C1)C(F)(F)F	236489899	573693695	/nfs/dbraw/zinc/69/36/95/573693695.db2.gz	GBBMGFOTWNCFJQ-YFKPBYRVSA-N	0	0	194.156	0.365	10	30		ACEERN
CC[C@]1(O)CCC(=O)C1=O	224574879	573693724	/nfs/dbraw/zinc/69/37/24/573693724.db2.gz	YKYFSPDURVLQNQ-ZETCQYMHSA-N	0	0	142.154	0.542	10	30		ACEERN
C#CCCNCC(F)F	69769951	573693041	/nfs/dbraw/zinc/69/30/41/573693041.db2.gz	MXSGCZDMRPIDJM-UHFFFAOYSA-N	0	0	133.141	0.864	10	30		ACEERN
CCOCCCNC(=O)CCC=O	393550953	573693750	/nfs/dbraw/zinc/69/37/50/573693750.db2.gz	FHJFCNAWTALLRY-UHFFFAOYSA-N	0	0	187.239	0.508	10	30		ACEERN
CC(C)[C@]1(C)CC(=O)N(CCC=O)N1	257846978	573693082	/nfs/dbraw/zinc/69/30/82/573693082.db2.gz	LRAIFUYUEMCQPX-JTQLQIEISA-N	0	0	198.266	0.727	10	30		ACEERN
CC[C@@H](C#N)OC(=O)CC1COC1	308419172	573693228	/nfs/dbraw/zinc/69/32/28/573693228.db2.gz	OFYZFCONNRZCNN-QMMMGPOBSA-N	0	0	183.207	0.868	10	30		ACEERN
CC(C)[C@H](C#N)N1CCC[C@H]1CO	259558608	573693256	/nfs/dbraw/zinc/69/32/56/573693256.db2.gz	UYJVGPYCCWYPJG-UWVGGRQHSA-N	0	0	182.267	0.991	10	30		ACEERN
C#CCOc1ccc(C=NN)cc1	308419481	573693297	/nfs/dbraw/zinc/69/32/97/573693297.db2.gz	SCURBWVXZIYBJF-UHFFFAOYSA-N	0	0	174.203	0.991	10	30		ACEERN
CN(CCC#N)c1ncncc1N	86918978	573693303	/nfs/dbraw/zinc/69/33/03/573693303.db2.gz	VPADZARCHVGAHM-UHFFFAOYSA-N	0	0	177.211	0.409	10	30		ACEERN
Cc1ccoc1[C@@H](C#N)NC(N)=O	238481421	573693339	/nfs/dbraw/zinc/69/33/39/573693339.db2.gz	DECWRLWYJSZQDJ-ZCFIWIBFSA-N	0	0	179.179	0.821	10	30		ACEERN
N/C(CCC[NH2+]Cc1ccoc1)=N/O	130748181	573693391	/nfs/dbraw/zinc/69/33/91/573693391.db2.gz	KJTRHSQRYBFMGF-UHFFFAOYSA-N	0	0	197.238	0.896	10	30		ACEERN
C=CCN1C(=O)OCC[C@H]1CCO	259164916	573693426	/nfs/dbraw/zinc/69/34/26/573693426.db2.gz	CMKOZVPMGASJIK-MRVPVSSYSA-N	0	0	185.223	0.766	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1CCSC1	224570044	573693460	/nfs/dbraw/zinc/69/34/60/573693460.db2.gz	DAWAGZPMDPLFCP-RKDXNWHRSA-N	0	0	180.276	0.854	10	30		ACEERN
C[C@@](Cl)(C=O)CCCO	238481681	573693482	/nfs/dbraw/zinc/69/34/82/573693482.db2.gz	ITAWXBZAVURWCX-LURJTMIESA-N	0	0	150.605	0.955	10	30		ACEERN
N#CCCNC(=O)Cc1ccc[nH]1	308418767	573693502	/nfs/dbraw/zinc/69/35/02/573693502.db2.gz	RUEMCSZFRGRURD-UHFFFAOYSA-N	0	0	177.207	0.587	10	30		ACEERN
O=C(CCCO)C1=CCCO1	236481215	573693528	/nfs/dbraw/zinc/69/35/28/573693528.db2.gz	GCEPWGZLKQDGIZ-UHFFFAOYSA-N	0	0	156.181	0.632	10	30		ACEERN
O=CCc1nc(C[C@@H]2CCOC2)no1	258085767	573694517	/nfs/dbraw/zinc/69/45/17/573694517.db2.gz	RCQLHNWOBZWWBN-ZETCQYMHSA-N	0	0	196.206	0.390	10	30		ACEERN
Cc1nsc(C[C@@H](N)C#N)n1	259556755	573694531	/nfs/dbraw/zinc/69/45/31/573694531.db2.gz	CCBJEPCKNYETOI-RXMQYKEDSA-N	0	0	168.225	0.240	10	30		ACEERN
C#CC[C@H](NN)c1ccncc1OC	126720565	573694669	/nfs/dbraw/zinc/69/46/69/573694669.db2.gz	ZRAPGTKVFXJXGQ-VIFPVBQESA-N	0	0	191.234	0.618	10	30		ACEERN
CC[C@@]1(O)CCC(=O)C1=O	224574925	573694706	/nfs/dbraw/zinc/69/47/06/573694706.db2.gz	YKYFSPDURVLQNQ-SSDOTTSWSA-N	0	0	142.154	0.542	10	30		ACEERN
C[C@@H](NCc1ccoc1)/C(N)=N/O	130749726	573694756	/nfs/dbraw/zinc/69/47/56/573694756.db2.gz	WSSOODNVIPKQCB-ZCFIWIBFSA-N	0	0	183.211	0.504	10	30		ACEERN
N#C[C@@H](N)c1cc[nH]c1	259160861	573694804	/nfs/dbraw/zinc/69/48/04/573694804.db2.gz	VMMLCOHQIDZAJG-ZCFIWIBFSA-N	0	0	121.143	0.538	10	30		ACEERN
C=C(CN(C)CC#N)C(=O)OCC	308422309	573694847	/nfs/dbraw/zinc/69/48/47/573694847.db2.gz	PBUDQHQUHXOIOP-UHFFFAOYSA-N	0	0	182.223	0.561	10	30		ACEERN
CC(C)[C@H](C#N)N1CCC[C@@H]1CO	259558610	573694894	/nfs/dbraw/zinc/69/48/94/573694894.db2.gz	UYJVGPYCCWYPJG-ZJUUUORDSA-N	0	0	182.267	0.991	10	30		ACEERN
N/C(CNCc1ccoc1)=N/O	130750209	573694959	/nfs/dbraw/zinc/69/49/59/573694959.db2.gz	DPTIRILEYFGYMB-UHFFFAOYSA-N	0	0	169.184	0.116	10	30		ACEERN
O=C[C@H]1NCCc2c1ccc(F)c2O	75794886	573696831	/nfs/dbraw/zinc/69/68/31/573696831.db2.gz	ALXYLEDJFKHAIM-SECBINFHSA-N	0	0	195.193	0.917	10	30		ACEERN
CC(C)[C@@H](C#N)N1CCC[C@H]1CO	259558609	573696093	/nfs/dbraw/zinc/69/60/93/573696093.db2.gz	UYJVGPYCCWYPJG-VHSXEESVSA-N	0	0	182.267	0.991	10	30		ACEERN
O=C[C@H]1NCCc2c1ccc(O)c2O	75793576	573696277	/nfs/dbraw/zinc/69/62/77/573696277.db2.gz	UHKUTFCRZVYDKV-MRVPVSSYSA-N	0	0	193.202	0.484	10	30		ACEERN
C=C([C@@H](O)CO)[Si](C)(C)C	197472325	573696295	/nfs/dbraw/zinc/69/62/95/573696295.db2.gz	NGTKTSIXHDEKFX-ZETCQYMHSA-N	0	0	160.289	0.773	10	30		ACEERN
O=C[C@@H]1NCCc2c1ccc(O)c2O	75793574	573696305	/nfs/dbraw/zinc/69/63/05/573696305.db2.gz	UHKUTFCRZVYDKV-QMMMGPOBSA-N	0	0	193.202	0.484	10	30		ACEERN
O=C[C@@H]1NCCc2c1ccc(F)c2O	75794884	573696411	/nfs/dbraw/zinc/69/64/11/573696411.db2.gz	ALXYLEDJFKHAIM-VIFPVBQESA-N	0	0	195.193	0.917	10	30		ACEERN
O=CCc1nc(C[C@H]2CCOC2)no1	258085764	573696437	/nfs/dbraw/zinc/69/64/37/573696437.db2.gz	RCQLHNWOBZWWBN-SSDOTTSWSA-N	0	0	196.206	0.390	10	30		ACEERN
CNC(=O)/C=C\Cn1cc(C#N)cn1	308422592	573696628	/nfs/dbraw/zinc/69/66/28/573696628.db2.gz	YYKPVZXCDKDBHT-IHWYPQMZSA-N	0	0	190.206	0.057	10	30		ACEERN
C[C@@]1(C=O)OC(=O)N2CCC[C@H]21	238484149	573702997	/nfs/dbraw/zinc/70/29/97/573702997.db2.gz	SQJVLJMVOOWUMF-XPUUQOCRSA-N	0	0	169.180	0.559	10	30		ACEERN
N#C[C@H](OCCO)C1CC1	236506140	573703031	/nfs/dbraw/zinc/70/30/31/573703031.db2.gz	XOGVFAXUUMNDMX-ZETCQYMHSA-N	0	0	141.170	0.297	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCCO)CS1	86937238	573703055	/nfs/dbraw/zinc/70/30/55/573703055.db2.gz	LKZCLEBXQMHAKB-SFYZADRCSA-N	0	0	186.280	0.356	10	30		ACEERN
C=CC(=O)c1ccncn1	83944246	573703056	/nfs/dbraw/zinc/70/30/56/573703056.db2.gz	IIQYLQQOCMPRPX-UHFFFAOYSA-N	0	0	134.138	0.845	10	30		ACEERN
C=CC(=O)[C@@H]1CCOC1	83944427	573703063	/nfs/dbraw/zinc/70/30/63/573703063.db2.gz	HGWBBENVSGHJEK-ZCFIWIBFSA-N	0	0	126.155	0.778	10	30		ACEERN
C[C@H]1C[C@@](N)(C#N)CS1	86937021	573703091	/nfs/dbraw/zinc/70/30/91/573703091.db2.gz	DGZBUOVBANFNME-NTSWFWBYSA-N	0	0	142.227	0.733	10	30		ACEERN
Cc1nc(C#N)c(C=O)o1	238482555	573702344	/nfs/dbraw/zinc/70/23/44/573702344.db2.gz	PYUONYZLVHKHLP-UHFFFAOYSA-N	0	0	136.110	0.667	10	30		ACEERN
N#C[C@H](OCCO)C1CCC1	236506150	573702391	/nfs/dbraw/zinc/70/23/91/573702391.db2.gz	LEDBRYQKTJYGOZ-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@@H](N)c1cn2c(n1)CCCC2	259558396	573702407	/nfs/dbraw/zinc/70/24/07/573702407.db2.gz	CELOVLJPCJVHOG-SSDOTTSWSA-N	0	0	176.223	0.743	10	30		ACEERN
C=C[C@]1(C)NC(=O)[C@H]2C[C@@H](S)CN21	238483190	573702415	/nfs/dbraw/zinc/70/24/15/573702415.db2.gz	IGPGAMDPOVUMBF-ZXFLCMHBSA-N	0	0	198.291	0.391	10	30		ACEERN
C=CCCn1cnc(CO)c1	236516363	573702449	/nfs/dbraw/zinc/70/24/49/573702449.db2.gz	PHZFEKZEWRHSKW-UHFFFAOYSA-N	0	0	152.197	0.952	10	30		ACEERN
N#C[C@]1(OCCO)CCCOC1	236507694	573702474	/nfs/dbraw/zinc/70/24/74/573702474.db2.gz	UYXOVKSCLHQADW-MRVPVSSYSA-N	0	0	171.196	0.068	10	30		ACEERN
C=CC(=O)c1nc[nH]n1	83944479	573702480	/nfs/dbraw/zinc/70/24/80/573702480.db2.gz	IEDDOUGMGTXKSW-UHFFFAOYSA-N	0	0	123.115	0.173	10	30		ACEERN
N#CCNC[C@H](O)C(F)(F)F	236519009	573702493	/nfs/dbraw/zinc/70/24/93/573702493.db2.gz	NBTNLURPEVTGBM-BYPYZUCNSA-N	0	0	168.118	0.023	10	30		ACEERN
CC=CC1=CC(=O)C[C@H]1O	237997563	573702585	/nfs/dbraw/zinc/70/25/85/573702585.db2.gz	CMDMLKOYBMVUPY-UFUPEUMYSA-N	0	0	138.166	0.823	10	30		ACEERN
CC(C#N)=C1NCCN1	108263533	573702641	/nfs/dbraw/zinc/70/26/41/573702641.db2.gz	RGPFQOWWHCFNBW-RXMQYKEDSA-N	0	0	123.159	0.148	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCCO)CS1	86937240	573702660	/nfs/dbraw/zinc/70/26/60/573702660.db2.gz	LKZCLEBXQMHAKB-HTQZYQBOSA-N	0	0	186.280	0.356	10	30		ACEERN
C#CCC[C@H](O)[C@H](O)C1CC1	236523691	573702700	/nfs/dbraw/zinc/70/27/00/573702700.db2.gz	XDPKYKUVOCKJQJ-DTWKUNHWSA-N	0	0	154.209	0.532	10	30		ACEERN
COCc1onc(CN)c1C#N	259558444	573702705	/nfs/dbraw/zinc/70/27/05/573702705.db2.gz	CEWDHXGRXCNLCX-UHFFFAOYSA-N	0	0	167.168	0.151	10	30		ACEERN
Cc1c[nH]c(=O)n1CC#N	108263656	573702739	/nfs/dbraw/zinc/70/27/39/573702739.db2.gz	XAPVCUZEXTUEPD-UHFFFAOYSA-N	0	0	137.142	0.421	10	30		ACEERN
C#CCN(CC)C[C@H](O)C(F)(F)F	308422424	573702753	/nfs/dbraw/zinc/70/27/53/573702753.db2.gz	PDOMGOLTXLJGJC-ZETCQYMHSA-N	0	0	195.184	0.865	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](CO)C1	236505006	573702810	/nfs/dbraw/zinc/70/28/10/573702810.db2.gz	KZGMUCLFWJJVTJ-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
N#C[C@@]1(OCCO)CCCOCC1	236509791	573702933	/nfs/dbraw/zinc/70/29/33/573702933.db2.gz	GOPFZEHJWQQWGC-SECBINFHSA-N	0	0	185.223	0.458	10	30		ACEERN
N#CCn1cc[nH]c1=O	108263525	573703113	/nfs/dbraw/zinc/70/31/13/573703113.db2.gz	QHPAQACLWZWERC-UHFFFAOYSA-N	0	0	123.115	0.112	10	30		ACEERN
C=CC(=O)c1cnccn1	83943845	573702951	/nfs/dbraw/zinc/70/29/51/573702951.db2.gz	GHXGGDYEBSUAPT-UHFFFAOYSA-N	0	0	134.138	0.845	10	30		ACEERN
C=CC(=O)c1cnn(C)c1	83944408	573703118	/nfs/dbraw/zinc/70/31/18/573703118.db2.gz	KZFLCSLMTRJYQT-UHFFFAOYSA-N	0	0	136.154	0.789	10	30		ACEERN
Cc1[nH]c(-c2ncc[nH]2)nc1C#N	259558879	573703555	/nfs/dbraw/zinc/70/35/55/573703555.db2.gz	WRBYFCBYKQNABX-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
C=C1[C@H](O)CC[C@@](C)(C=O)[C@@H]1C=O	238484043	573703557	/nfs/dbraw/zinc/70/35/57/573703557.db2.gz	ZEVCNSOKVVVMML-BBBLOLIVSA-N	0	0	182.219	0.718	10	30		ACEERN
CCc1cnc(CNCC#CCO)o1	717542596	573703675	/nfs/dbraw/zinc/70/36/75/573703675.db2.gz	ALFKIQXWAHBGFF-UHFFFAOYSA-N	0	0	194.234	0.322	10	30		ACEERN
N#C[C@@]1(OCCO)CCCSC1	236509810	573703741	/nfs/dbraw/zinc/70/37/41/573703741.db2.gz	DIXJDOBIVMZTQI-QMMMGPOBSA-N	0	0	187.264	0.785	10	30		ACEERN
O=C(C1=CCCO1)[C@H](O)C1CC1	236524824	573704372	/nfs/dbraw/zinc/70/43/72/573704372.db2.gz	VUQFHXLZHQJCGZ-MRVPVSSYSA-N	0	0	168.192	0.631	10	30		ACEERN
Cc1ncc2c(C)nc(C#N)n2n1	259560142	573703766	/nfs/dbraw/zinc/70/37/66/573703766.db2.gz	CIKVSKYGUDRQRV-UHFFFAOYSA-N	0	0	173.179	0.613	10	30		ACEERN
C[C@@H]1CCN[C@H]1C#N	259558817	573703779	/nfs/dbraw/zinc/70/37/79/573703779.db2.gz	IDYAGZGXYDHDBV-RITPCOANSA-N	0	0	110.160	0.508	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)N[C@H]1C[C@H]1C	83922171	573703784	/nfs/dbraw/zinc/70/37/84/573703784.db2.gz	GDIVJGQVSLIDAC-VQVTYTSYSA-N	0	0	188.252	0.226	10	30		ACEERN
C=CCC(=O)[C@@H](O)C1CC1	236519626	573703867	/nfs/dbraw/zinc/70/38/67/573703867.db2.gz	WBIYZICLHPSCFB-QMMMGPOBSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@]1(C=O)C=C[C@H](O)CC1	238484062	573703870	/nfs/dbraw/zinc/70/38/70/573703870.db2.gz	LOARRZKMKIGTHA-YUMQZZPRSA-N	0	0	140.182	0.903	10	30		ACEERN
C=CC(=O)CCOC	83943906	573703904	/nfs/dbraw/zinc/70/39/04/573703904.db2.gz	RYHAZBFRQQCSOJ-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C=CC(=O)c1ccn(C)n1	83944412	573703949	/nfs/dbraw/zinc/70/39/49/573703949.db2.gz	ABXQYLGNHGKUCU-UHFFFAOYSA-N	0	0	136.154	0.789	10	30		ACEERN
N#C[C@]1(OCCO)CCCSC1	236507737	573703973	/nfs/dbraw/zinc/70/39/73/573703973.db2.gz	DIXJDOBIVMZTQI-MRVPVSSYSA-N	0	0	187.264	0.785	10	30		ACEERN
C=C[C@@H]([C@H](C)O)[NH+](C)C	238483561	573703986	/nfs/dbraw/zinc/70/39/86/573703986.db2.gz	DXCJYCGHQSEMBN-BQBZGAKWSA-N	0	0	129.203	0.483	10	30		ACEERN
C[C@@H]1CCN[C@@H]1C#N	259558814	573704037	/nfs/dbraw/zinc/70/40/37/573704037.db2.gz	IDYAGZGXYDHDBV-PHDIDXHHSA-N	0	0	110.160	0.508	10	30		ACEERN
C#CCOCCNc1nccnc1N	308686849	573704070	/nfs/dbraw/zinc/70/40/70/573704070.db2.gz	ZWOHCJOBUQEYQI-UHFFFAOYSA-N	0	0	192.222	0.121	10	30		ACEERN
C=C1[C@@H](O)CC[C@@](C)(C=O)[C@@H]1C=O	238484108	573704089	/nfs/dbraw/zinc/70/40/89/573704089.db2.gz	ZEVCNSOKVVVMML-UTLUCORTSA-N	0	0	182.219	0.718	10	30		ACEERN
Cc1cc(C#N)cnc1CO	238483633	573704108	/nfs/dbraw/zinc/70/41/08/573704108.db2.gz	JAMCKVOAXZTAQR-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
CCN(C)S(=O)(=O)[C@H](C)C#N	83921065	573704189	/nfs/dbraw/zinc/70/41/89/573704189.db2.gz	YUYXMEICAVGEQA-ZCFIWIBFSA-N	0	0	176.241	0.180	10	30		ACEERN
C#CCCC(=O)N1CCC[C@@H](O)C1	236525253	573704211	/nfs/dbraw/zinc/70/42/11/573704211.db2.gz	VEVRXHVFHSZABX-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
N#C[C@@H](OCCO)C1CC1	236508305	573704299	/nfs/dbraw/zinc/70/42/99/573704299.db2.gz	XOGVFAXUUMNDMX-SSDOTTSWSA-N	0	0	141.170	0.297	10	30		ACEERN
CC1=CC(=O)C=C(C)C(=O)C1=O	224564845	573704305	/nfs/dbraw/zinc/70/43/05/573704305.db2.gz	IZBLWJNOMHWEGK-UHFFFAOYSA-N	0	0	164.160	0.600	10	30		ACEERN
C[C@H]1CCN[C@@H]1C#N	259558813	573705834	/nfs/dbraw/zinc/70/58/34/573705834.db2.gz	IDYAGZGXYDHDBV-NTSWFWBYSA-N	0	0	110.160	0.508	10	30		ACEERN
CN[C@]1(C#N)CS[C@H](C)C1	86937028	573705952	/nfs/dbraw/zinc/70/59/52/573705952.db2.gz	NQJUMVXVQGAFCN-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
C=CC[C@@H](C)n1cc(CCO)nn1	715003330	573705977	/nfs/dbraw/zinc/70/59/77/573705977.db2.gz	CGQXAGBOOOGZLQ-MRVPVSSYSA-N	0	0	181.239	0.950	10	30		ACEERN
C[C@]([NH3+])(C(=O)[O-])c1cc(C#N)ccn1	238485539	573705982	/nfs/dbraw/zinc/70/59/82/573705982.db2.gz	LYDCVNWMZQNXJT-SECBINFHSA-N	0	0	191.190	0.212	10	30		ACEERN
C=CC[C@@H]1COCC[C@H]1O	236532879	573706106	/nfs/dbraw/zinc/70/61/06/573706106.db2.gz	VZUYWVLMTGVPHB-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
C=CC(=O)c1ncccn1	83943850	573706166	/nfs/dbraw/zinc/70/61/66/573706166.db2.gz	JVXKNCINSVMIKI-UHFFFAOYSA-N	0	0	134.138	0.845	10	30		ACEERN
C=CC[C@H]1COCC[C@H]1O	236528462	573706180	/nfs/dbraw/zinc/70/61/80/573706180.db2.gz	VZUYWVLMTGVPHB-JGVFFNPUSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NCCO)CS1	86937239	573706182	/nfs/dbraw/zinc/70/61/82/573706182.db2.gz	LKZCLEBXQMHAKB-YUMQZZPRSA-N	0	0	186.280	0.356	10	30		ACEERN
CCN(C)S(=O)(=O)[C@@H](C)C#N	83921063	573706202	/nfs/dbraw/zinc/70/62/02/573706202.db2.gz	YUYXMEICAVGEQA-LURJTMIESA-N	0	0	176.241	0.180	10	30		ACEERN
c1ccc(NC[C@H]2CO2)nc1	238017749	573706277	/nfs/dbraw/zinc/70/62/77/573706277.db2.gz	PLCHTPVEFSQGDT-ZETCQYMHSA-N	0	0	150.181	0.892	10	30		ACEERN
CN[C@]1(C#N)CS[C@@H](C)C1	86937029	573706293	/nfs/dbraw/zinc/70/62/93/573706293.db2.gz	NQJUMVXVQGAFCN-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)CS1	86937018	573706306	/nfs/dbraw/zinc/70/63/06/573706306.db2.gz	DGZBUOVBANFNME-RITPCOANSA-N	0	0	142.227	0.733	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCCC[C@H]1O	236531376	573706316	/nfs/dbraw/zinc/70/63/16/573706316.db2.gz	MVBGJSQVOMRZTB-VHSXEESVSA-N	0	0	195.262	0.677	10	30		ACEERN
Cc1nc(C#N)cc(NO)n1	306313839	573706379	/nfs/dbraw/zinc/70/63/79/573706379.db2.gz	XWIVBSWXPAYCAJ-UHFFFAOYSA-N	0	0	150.141	0.458	10	30		ACEERN
N#CCc1nc(N)c[nH]1	259561484	573711346	/nfs/dbraw/zinc/71/13/46/573711346.db2.gz	IIQFRIMDMCKLMM-UHFFFAOYSA-N	0	0	122.131	0.058	10	30		ACEERN
C[C@@H](O)C(=O)Oc1cccc(C#N)c1	259559763	573711387	/nfs/dbraw/zinc/71/13/87/573711387.db2.gz	NHTHUUTZCBZYPA-SSDOTTSWSA-N	0	0	191.186	0.844	10	30		ACEERN
C#CCC(=O)NC[C@H]1CCCC[C@H]1O	236551249	573711388	/nfs/dbraw/zinc/71/13/88/573711388.db2.gz	MVBGJSQVOMRZTB-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
C[C@H]1CCC2(OCCO2)[C@@H]1C=O	238490830	573710669	/nfs/dbraw/zinc/71/06/69/573710669.db2.gz	KCKFEZXSCSSUDA-JGVFFNPUSA-N	0	0	170.208	0.975	10	30		ACEERN
C[C@]1(O)CC[C@H](CC=O)[C@@H](O)C1	238490940	573710782	/nfs/dbraw/zinc/71/07/82/573710782.db2.gz	HCPJYSOVTRGESZ-VGMNWLOBSA-N	0	0	172.224	0.487	10	30		ACEERN
C=C1COC(=O)C2=CC(=O)C[C@@H]12	238012476	573710823	/nfs/dbraw/zinc/71/08/23/573710823.db2.gz	SFAOZKZVEIPPNX-ZETCQYMHSA-N	0	0	164.160	0.615	10	30		ACEERN
N#C[C@@](N)(COCC(F)F)C1CC1	130785942	573710890	/nfs/dbraw/zinc/71/08/90/573710890.db2.gz	LNVBFPIWUDFHHE-MRVPVSSYSA-N	0	0	190.193	0.899	10	30		ACEERN
C[C@H](O)C(=O)Oc1cccc(C#N)c1	259559765	573710932	/nfs/dbraw/zinc/71/09/32/573710932.db2.gz	NHTHUUTZCBZYPA-ZETCQYMHSA-N	0	0	191.186	0.844	10	30		ACEERN
C=C[C@]1(O)CC[C@H](C)C1=O	238490945	573711018	/nfs/dbraw/zinc/71/10/18/573711018.db2.gz	DXSGCRINOTWUPH-XPUUQOCRSA-N	0	0	140.182	0.903	10	30		ACEERN
CO[C@@H](C)C=NNC(=S)N(C)C	393500718	573711071	/nfs/dbraw/zinc/71/10/71/573711071.db2.gz	SJWNEHJHMIUPIM-LURJTMIESA-N	0	0	189.284	0.443	10	30		ACEERN
N#CC[C@@H]1CO[C@@H]([C@H]2CCCO2)O1	258889503	573711126	/nfs/dbraw/zinc/71/11/26/573711126.db2.gz	USMLDOZJHJRZBO-IWSPIJDZSA-N	0	0	183.207	0.821	10	30		ACEERN
C=CCN[C@]1(C#N)CO[C@@H](C)C1	401423843	573711313	/nfs/dbraw/zinc/71/13/13/573711313.db2.gz	VCJVGUYGJREBDL-DTWKUNHWSA-N	0	0	166.224	0.833	10	30		ACEERN
C=CCN[C@@]1(C#N)CO[C@@H](C)C1	401423844	573713324	/nfs/dbraw/zinc/71/33/24/573713324.db2.gz	VCJVGUYGJREBDL-IUCAKERBSA-N	0	0	166.224	0.833	10	30		ACEERN
C#CCC[C@@H]1COCC[C@@H]1O	236561010	573713366	/nfs/dbraw/zinc/71/33/66/573713366.db2.gz	GCVFFKAFEXBPJV-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
CC(=O)C(C#N)(C(C)=O)C(C)=O	197512211	573713384	/nfs/dbraw/zinc/71/33/84/573713384.db2.gz	RGMZUCYDMWZUNI-UHFFFAOYSA-N	0	0	167.164	0.263	10	30		ACEERN
C=CCC(=O)O[C@H](C)C(=O)N(C)C	393554421	573713397	/nfs/dbraw/zinc/71/33/97/573713397.db2.gz	ZRNHRBHAURRVNH-SSDOTTSWSA-N	0	0	185.223	0.582	10	30		ACEERN
C#CCCNc1nccn(CC)c1=O	69790819	573713429	/nfs/dbraw/zinc/71/34/29/573713429.db2.gz	DNNFTUBBMXAMHU-UHFFFAOYSA-N	0	0	191.234	0.698	10	30		ACEERN
CC1=C(C)C(=O)[C@@H](CO)C1	197507362	573713514	/nfs/dbraw/zinc/71/35/14/573713514.db2.gz	QUXUSAUPOUULTI-SSDOTTSWSA-N	0	0	140.182	0.904	10	30		ACEERN
C[C@]1(CO)C=CC(=O)C1	238493139	573713526	/nfs/dbraw/zinc/71/35/26/573713526.db2.gz	YJXBROUOTLYPCK-ZETCQYMHSA-N	0	0	126.155	0.514	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CCCC[C@@H]1O	236558521	573713606	/nfs/dbraw/zinc/71/36/06/573713606.db2.gz	IJVBOBNOLIIDFK-ZJUUUORDSA-N	0	0	195.262	0.820	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCCC[C@@H]1O	236549884	573713677	/nfs/dbraw/zinc/71/36/77/573713677.db2.gz	MVBGJSQVOMRZTB-UWVGGRQHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC1CN(CC=O)C1	108279826	573713710	/nfs/dbraw/zinc/71/37/10/573713710.db2.gz	NDUWVECDFPZUPJ-UHFFFAOYSA-N	0	0	113.160	0.137	10	30		ACEERN
C[C@@H](C=O)Cn1ccnc1	108280806	573713719	/nfs/dbraw/zinc/71/37/19/573713719.db2.gz	IIPWGIPQHAFGSG-SSDOTTSWSA-N	0	0	138.170	0.718	10	30		ACEERN
C[C@H](CC#N)N1CCC1	108280077	573713780	/nfs/dbraw/zinc/71/37/80/573713780.db2.gz	JZUGBSDFPHOFQT-SSDOTTSWSA-N	0	0	124.187	0.994	10	30		ACEERN
N#CCNC[C@@H](O)C(F)(F)F	236549854	573713869	/nfs/dbraw/zinc/71/38/69/573713869.db2.gz	NBTNLURPEVTGBM-SCSAIBSYSA-N	0	0	168.118	0.023	10	30		ACEERN
CC1(C)CN(CC#N)C1	108280081	573713883	/nfs/dbraw/zinc/71/38/83/573713883.db2.gz	PIQFKOFABKSDHZ-UHFFFAOYSA-N	0	0	124.187	0.852	10	30		ACEERN
N#CCCCn1nccn1	108280728	573713891	/nfs/dbraw/zinc/71/38/91/573713891.db2.gz	PGAUTSKLOCRJMA-UHFFFAOYSA-N	0	0	136.158	0.582	10	30		ACEERN
Cc1cc(=O)c(O)c(C)o1	238494362	573719465	/nfs/dbraw/zinc/71/94/65/573719465.db2.gz	NXACZJXEMIREJV-RXMQYKEDSA-N	0	0	140.138	0.447	10	30		ACEERN
CC1=CC(=O)[C@H]2[C@@H](CO)OC[C@@H]2C1	223303488	573719511	/nfs/dbraw/zinc/71/95/11/573719511.db2.gz	LJAZGQVYZAVBOW-SFGNSQDASA-N	0	0	182.219	0.529	10	30		ACEERN
CC1=CS(=O)(=O)C(CS)=N1	257858470	573718972	/nfs/dbraw/zinc/71/89/72/573718972.db2.gz	DUPPUOYOSXOZTA-UHFFFAOYSA-N	0	0	177.250	0.604	10	30		ACEERN
N#Cc1cccn1CCC=O	108281856	573719031	/nfs/dbraw/zinc/71/90/31/573719031.db2.gz	OMISEIPRIOZWGY-UHFFFAOYSA-N	0	0	148.165	0.949	10	30		ACEERN
C[C@@H](C=O)Cn1nccn1	108280882	573719064	/nfs/dbraw/zinc/71/90/64/573719064.db2.gz	YNBUMEDNNCYVEB-ZCFIWIBFSA-N	0	0	139.158	0.113	10	30		ACEERN
N#CC[C@@]1(O)CCCC[C@@H]1O	223293616	573719157	/nfs/dbraw/zinc/71/91/57/573719157.db2.gz	JMJSEEIIJUWTOB-YUMQZZPRSA-N	0	0	155.197	0.566	10	30		ACEERN
CC1(C)[C@@H](NC(=O)CS)C[C@H]1O	122289701	573719305	/nfs/dbraw/zinc/71/93/05/573719305.db2.gz	XRGRPBRHDJMBFX-NTSWFWBYSA-N	0	0	189.280	0.192	10	30		ACEERN
CC#CCCN1C(=O)CC[C@H]1O	238030135	573719378	/nfs/dbraw/zinc/71/93/78/573719378.db2.gz	MXTFSLITKTVEEC-MRVPVSSYSA-N	0	0	167.208	0.341	10	30		ACEERN
C[C@H](C=O)Cn1cncn1	108280885	573719395	/nfs/dbraw/zinc/71/93/95/573719395.db2.gz	LDLUJIYXSLYKMN-LURJTMIESA-N	0	0	139.158	0.113	10	30		ACEERN
C[S@+]1CCC[C@H]1C(=O)[O-]	238494505	573719445	/nfs/dbraw/zinc/71/94/45/573719445.db2.gz	MROYRXAJAAAPTM-SSDLBLMSSA-O	0	0	147.219	0.482	10	30		ACEERN
O=CC/C=C\[C@@H]1CCCS1(=O)=O	258104771	573721443	/nfs/dbraw/zinc/72/14/43/573721443.db2.gz	HHOGDQGCYNFLHO-IHDKTBNVSA-N	0	0	188.248	0.709	10	30		ACEERN
C=C[C@](C)(O)C#C/C=C(/C)CO	238042613	573720791	/nfs/dbraw/zinc/72/07/91/573720791.db2.gz	YAMCDGHBSOYKNI-MBACFSSFSA-N	0	0	166.220	0.865	10	30		ACEERN
C#CCCNC(=O)C1=COCCO1	69791859	573720809	/nfs/dbraw/zinc/72/08/09/573720809.db2.gz	AGVORYFAIKYMHQ-UHFFFAOYSA-N	0	0	181.191	0.014	10	30		ACEERN
CC#C[C@@](C)(CO)CCCO	238044178	573720835	/nfs/dbraw/zinc/72/08/35/573720835.db2.gz	QQFZNSGDKFUBPU-SECBINFHSA-N	0	0	156.225	0.781	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCOC1	69791885	573720915	/nfs/dbraw/zinc/72/09/15/573720915.db2.gz	WVGHWSOCYLAJSL-MRVPVSSYSA-N	0	0	167.208	0.162	10	30		ACEERN
CC#C[C@@H](O)CCC[C@@H](C)O	238041547	573720918	/nfs/dbraw/zinc/72/09/18/573720918.db2.gz	YPCIVQBJZZCGTD-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
C#CCCNC(=O)c1snnc1C	69791861	573720936	/nfs/dbraw/zinc/72/09/36/573720936.db2.gz	UPLYGKAANRGUSY-UHFFFAOYSA-N	0	0	195.247	0.600	10	30		ACEERN
C[C@H]1[C@@H](C(=O)NCCC#N)C1(F)F	306317081	573720949	/nfs/dbraw/zinc/72/09/49/573720949.db2.gz	HROYGZVREONOJU-WDSKDSINSA-N	0	0	188.177	0.917	10	30		ACEERN
C[C@H](C=O)Cn1ccnn1	108280875	573720966	/nfs/dbraw/zinc/72/09/66/573720966.db2.gz	TZWYBYHWLHYDDF-LURJTMIESA-N	0	0	139.158	0.113	10	30		ACEERN
CC#C[C@@H]1COC(=O)N1	238043344	573720977	/nfs/dbraw/zinc/72/09/77/573720977.db2.gz	ALYAECMSDWJRHE-RXMQYKEDSA-N	0	0	125.127	0.118	10	30		ACEERN
C=C[C@@]1(C)OC[C@@](C)(CO)O1	238494175	573720990	/nfs/dbraw/zinc/72/09/90/573720990.db2.gz	DSCLPGHLVNSTKD-SFYZADRCSA-N	0	0	158.197	0.686	10	30		ACEERN
N#CCCn1ncc(C#N)n1	108281808	573721034	/nfs/dbraw/zinc/72/10/34/573721034.db2.gz	NZIIXWXLAMHIHH-UHFFFAOYSA-N	0	0	147.141	0.063	10	30		ACEERN
C[S@@+]1CCC[C@H]1C(=O)[O-]	238494559	573721114	/nfs/dbraw/zinc/72/11/14/573721114.db2.gz	MROYRXAJAAAPTM-CDUCUWFYSA-O	0	0	147.219	0.482	10	30		ACEERN
C[C@@H](C=O)Cn1cncn1	108280888	573721191	/nfs/dbraw/zinc/72/11/91/573721191.db2.gz	LDLUJIYXSLYKMN-ZCFIWIBFSA-N	0	0	139.158	0.113	10	30		ACEERN
O=CC/C=C\[C@H]1CCCS1(=O)=O	258104769	573721245	/nfs/dbraw/zinc/72/12/45/573721245.db2.gz	HHOGDQGCYNFLHO-HEZXMNBVSA-N	0	0	188.248	0.709	10	30		ACEERN
C[S@@+]1CCC[C@@H]1C(=O)[O-]	238494545	573721263	/nfs/dbraw/zinc/72/12/63/573721263.db2.gz	MROYRXAJAAAPTM-ANLVUFKYSA-O	0	0	147.219	0.482	10	30		ACEERN
C=C1C(=O)O[C@@H](C#CC)[C@H]1CCCO	238043613	573721351	/nfs/dbraw/zinc/72/13/51/573721351.db2.gz	ZWRKATVSJJPMGM-UWVGGRQHSA-N	0	0	194.230	0.880	10	30		ACEERN
N#Cc1cnn(CCC=O)c1	108281886	573721400	/nfs/dbraw/zinc/72/14/00/573721400.db2.gz	WNGBWIHUQNXZHC-UHFFFAOYSA-N	0	0	149.153	0.344	10	30		ACEERN
N#CCn1c(Cl)c[nH]c1=O	108284210	573723441	/nfs/dbraw/zinc/72/34/41/573723441.db2.gz	NAVZVEIBIOPHRW-UHFFFAOYSA-N	0	0	157.560	0.353	10	30		ACEERN
C=CCC(=O)S[C@H]1CC(=O)N1	238046656	573723977	/nfs/dbraw/zinc/72/39/77/573723977.db2.gz	TXFAYFWZYXOJKG-LURJTMIESA-N	0	0	171.221	0.668	10	30		ACEERN
C=CCC(=O)S[C@@H]1CC(=O)N1	238046625	573724171	/nfs/dbraw/zinc/72/41/71/573724171.db2.gz	TXFAYFWZYXOJKG-ZCFIWIBFSA-N	0	0	171.221	0.668	10	30		ACEERN
CC(=O)NC1C=CC(=O)C=C1	142999550	573724869	/nfs/dbraw/zinc/72/48/69/573724869.db2.gz	BJCBPZYBSSNKCO-UHFFFAOYSA-N	0	0	151.165	0.186	10	30		ACEERN
NC(=O)N(O)CC#Cc1ccccc1	143004835	573724914	/nfs/dbraw/zinc/72/49/14/573724914.db2.gz	WTZIUCDTJNMIIA-UHFFFAOYSA-N	0	0	190.202	0.808	10	30		ACEERN
C[C@@]1(O)C(=O)N[C@H]1C#C[Si](C)(C)C	238495741	573725002	/nfs/dbraw/zinc/72/50/02/573725002.db2.gz	IJWQXZIVWRLNAV-CBAPKCEASA-N	0	0	197.310	0.117	10	30		ACEERN
C=CC[C@@H]([NH3+])CCC(=O)[O-]	142959961	573725057	/nfs/dbraw/zinc/72/50/57/573725057.db2.gz	KCNCOEDPTNMROH-ZCFIWIBFSA-N	0	0	143.186	0.755	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ncnn1C	83971321	573725058	/nfs/dbraw/zinc/72/50/58/573725058.db2.gz	NTPRNEDYMXROHI-ZETCQYMHSA-N	0	0	179.227	0.159	10	30		ACEERN
CCOC(=O)C[C@H](C)N(C)CC#N	308426269	573725127	/nfs/dbraw/zinc/72/51/27/573725127.db2.gz	RKECZTLQDUPUTG-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
O=C1C=C[C@H]2C[C@H]2C1=O	142946712	573725179	/nfs/dbraw/zinc/72/51/79/573725179.db2.gz	KOODQNMPCJGUFF-CRCLSJGQSA-N	0	0	122.123	0.331	10	30		ACEERN
C=CC[C@H](O)CF	142917593	573725384	/nfs/dbraw/zinc/72/53/84/573725384.db2.gz	MHUALCNALHOKKQ-YFKPBYRVSA-N	0	0	104.124	0.893	10	30		ACEERN
C#CC[C@H](O)[C@H](OCCC)[C@@H](O)C=C	308611306	573725456	/nfs/dbraw/zinc/72/54/56/573725456.db2.gz	YLGKEUZMKNDWTQ-GARJFASQSA-N	0	0	198.262	0.713	10	30		ACEERN
C=C(C)C(=O)C=C=N	238059656	573725548	/nfs/dbraw/zinc/72/55/48/573725548.db2.gz	XEHNRJBYGVLCIB-UHFFFAOYSA-N	0	0	109.128	0.936	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CO)cc(F)c1[O-]	258108672	573725589	/nfs/dbraw/zinc/72/55/89/573725589.db2.gz	PKOFPRNEKNIVMP-MRVPVSSYSA-N	0	0	196.181	0.395	10	30		ACEERN
C=CCC[C@H](O)CCO	144816769	573727712	/nfs/dbraw/zinc/72/77/12/573727712.db2.gz	SKHNNHZFSJEUKO-ZETCQYMHSA-N	0	0	130.187	0.696	10	30		ACEERN
N#CCc1ccnn1C1COC1	258418600	573727713	/nfs/dbraw/zinc/72/77/13/573727713.db2.gz	BTVSFKQOQPPLIJ-UHFFFAOYSA-N	0	0	163.180	0.520	10	30		ACEERN
C[C@H](C=O)Cn1ccccc1=O	108285468	573727761	/nfs/dbraw/zinc/72/77/61/573727761.db2.gz	WRYJORGXVDFFON-QMMMGPOBSA-N	0	0	165.192	0.683	10	30		ACEERN
C[C@@H](C#CC1CC1)N(O)C(N)=O	143040788	573727762	/nfs/dbraw/zinc/72/77/62/573727762.db2.gz	BWSRZUCUIXYVIE-LURJTMIESA-N	0	0	168.196	0.558	10	30		ACEERN
C=CC[C@H](O)[C@H]1NC(=O)O[C@@H]1C	238487530	573727865	/nfs/dbraw/zinc/72/78/65/573727865.db2.gz	RRWSIJOZBGVHAC-VQVTYTSYSA-N	0	0	171.196	0.420	10	30		ACEERN
N#CCCn1ncc([N+](=O)[O-])n1	108286356	573727867	/nfs/dbraw/zinc/72/78/67/573727867.db2.gz	YPEIRSMCKQOHEM-UHFFFAOYSA-N	0	0	167.128	0.100	10	30		ACEERN
C=C[C@](C)(O)[C@@H](O)/C=C/C	238058257	573727918	/nfs/dbraw/zinc/72/79/18/573727918.db2.gz	ADEOSOZPGCWGCT-ICLDZVTRSA-N	0	0	142.198	0.860	10	30		ACEERN
C[C@@H](C=O)Cn1ccccc1=O	108285471	573727964	/nfs/dbraw/zinc/72/79/64/573727964.db2.gz	WRYJORGXVDFFON-MRVPVSSYSA-N	0	0	165.192	0.683	10	30		ACEERN
OCCCNN=Cc1ccccn1	393556445	573728017	/nfs/dbraw/zinc/72/80/17/573728017.db2.gz	TXOPHHLUNRQAIS-UHFFFAOYSA-N	0	0	179.223	0.388	10	30		ACEERN
CC(=O)N1CCC2=CC(=O)C[C@H]2C1	238056270	573728046	/nfs/dbraw/zinc/72/80/46/573728046.db2.gz	AXYHPXUPRDPLEQ-VIFPVBQESA-N	0	0	179.219	0.754	10	30		ACEERN
Nc1ccc(OCC=O)cc1	143048859	573728087	/nfs/dbraw/zinc/72/80/87/573728087.db2.gz	ULIVCUUSJWAEAX-UHFFFAOYSA-N	0	0	151.165	0.847	10	30		ACEERN
N#Cc1noc2c1[C@H](O)COC2	259563754	573728090	/nfs/dbraw/zinc/72/80/90/573728090.db2.gz	IOGUAOQJGQECGW-RXMQYKEDSA-N	0	0	166.136	0.110	10	30		ACEERN
C=CC[C@H](O)[C@@]1(C)NC(=O)O[C@@H]1C	238488354	573728146	/nfs/dbraw/zinc/72/81/46/573728146.db2.gz	PIIZWPSKCHURBN-FJXKBIBVSA-N	0	0	185.223	0.810	10	30		ACEERN
C[C@@H](C#N)NC(=O)Cc1cocn1	259563479	573728179	/nfs/dbraw/zinc/72/81/79/573728179.db2.gz	CJOWJWWOQCQBMS-LURJTMIESA-N	0	0	179.179	0.245	10	30		ACEERN
C/C=C/[C@@H](O)C#CC(C)(C)O	223329714	573728204	/nfs/dbraw/zinc/72/82/04/573728204.db2.gz	YNCCYXQNJFOJAR-WTSVBCDHSA-N	0	0	154.209	0.698	10	30		ACEERN
C=C(C)C(=O)COC(C)=O	238060057	573728214	/nfs/dbraw/zinc/72/82/14/573728214.db2.gz	AGYCCINEKWOOPF-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
C[C@H](C=O)Cn1cc(C#N)cn1	108285083	573728218	/nfs/dbraw/zinc/72/82/18/573728218.db2.gz	DEXHAMYCRZSMNO-ZETCQYMHSA-N	0	0	163.180	0.590	10	30		ACEERN
C[C@@H](CO)CCCC=O	223346975	573728240	/nfs/dbraw/zinc/72/82/40/573728240.db2.gz	GCXZGRBDHSMSSS-SSDOTTSWSA-N	0	0	130.187	0.984	10	30		ACEERN
CC(=O)Nc1cnn(CC=O)c1	108286450	573728266	/nfs/dbraw/zinc/72/82/66/573728266.db2.gz	HFSAGWJUOGTDTH-UHFFFAOYSA-N	0	0	167.168	0.040	10	30		ACEERN
C[C@H](C#CC1CCC1)N(O)C(N)=O	143058267	573728284	/nfs/dbraw/zinc/72/82/84/573728284.db2.gz	LVRGJSABKMYECU-SSDOTTSWSA-N	0	0	182.223	0.948	10	30		ACEERN
CCC=C=CC(=O)C[C@@H]1COC(=O)N1	144830840	573728384	/nfs/dbraw/zinc/72/83/84/573728384.db2.gz	AJHPMRHQZIBFJZ-MRVPVSSYSA-N	0	0	195.218	0.858	10	30		ACEERN
CC(=O)N[C@@H]1C(C(C)=O)=C(O)[C@@H]2C[C@H]12	238058218	573728410	/nfs/dbraw/zinc/72/84/10/573728410.db2.gz	BTAWCUGDBAVILI-OOZYFLPDSA-N	0	0	195.218	0.542	10	30		ACEERN
C=CC[C@H](O)[C@@H]1NC(=O)O[C@@H]1C	238488115	573728412	/nfs/dbraw/zinc/72/84/12/573728412.db2.gz	RRWSIJOZBGVHAC-DSYKOEDSSA-N	0	0	171.196	0.420	10	30		ACEERN
C[C@H](CO)Cn1cc(C#N)cn1	306171487	573730440	/nfs/dbraw/zinc/73/04/40/573730440.db2.gz	KNZTWUDUJWULBK-ZETCQYMHSA-N	0	0	165.196	0.383	10	30		ACEERN
CN/N=C(\C)CC(C)=O	224623514	573730475	/nfs/dbraw/zinc/73/04/75/573730475.db2.gz	ZUVLWZWNWRTKAB-VMPITWQZSA-N	0	0	128.175	0.561	10	30		ACEERN
C=C1OCS(=O)(=O)C1C(C)=O	238060164	573730529	/nfs/dbraw/zinc/73/05/29/573730529.db2.gz	WFCSCSUMTNAXQP-UHFFFAOYSA-N	0	0	176.193	0.209	10	30		ACEERN
Cn1ncnc1C[C@]1(C#N)CCOC1	83976879	573730545	/nfs/dbraw/zinc/73/05/45/573730545.db2.gz	VRVAVDKCQIXKNQ-VIFPVBQESA-N	0	0	192.222	0.288	10	30		ACEERN
C=CCCN1C(=O)[C@@H]2CC[C@H]2C1=O	238058174	573730551	/nfs/dbraw/zinc/73/05/51/573730551.db2.gz	AJIRWCAXSDFLGK-HTQZYQBOSA-N	0	0	179.219	0.958	10	30		ACEERN
C=C[C@H](O)C/C=C/[C@H](C)O	144820631	573730557	/nfs/dbraw/zinc/73/05/57/573730557.db2.gz	DOLAPPHNYLNDJM-VEVSIANRSA-N	0	0	142.198	0.860	10	30		ACEERN
C=C(C)C(=C)CN(O)C(N)=O	238058192	573730566	/nfs/dbraw/zinc/73/05/66/573730566.db2.gz	MCFWIMIRLVFVCN-UHFFFAOYSA-N	0	0	156.185	0.889	10	30		ACEERN
C[C@]1(O)CCCO[C@H]1CC=O	238488527	573730608	/nfs/dbraw/zinc/73/06/08/573730608.db2.gz	ZEBNJNGBGXSWPO-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
O=C(CS)OC[C@H]1CCOC1	236608565	573730689	/nfs/dbraw/zinc/73/06/89/573730689.db2.gz	POEINWKHJYDHME-LURJTMIESA-N	0	0	176.237	0.496	10	30		ACEERN
CC(C)n1ncnc1CC#N	83978459	573730739	/nfs/dbraw/zinc/73/07/39/573730739.db2.gz	OMBYEPANMDCQDT-UHFFFAOYSA-N	0	0	150.185	0.925	10	30		ACEERN
C[N+]1(C)CC(=O)C=C([O-])C1	238487749	573730744	/nfs/dbraw/zinc/73/07/44/573730744.db2.gz	KMKNGNKZFBQLCV-UHFFFAOYSA-O	0	0	142.178	0.087	10	30		ACEERN
C=CC[C@H](O)[C@]1(C)NC(=O)O[C@@H]1C	238487775	573730852	/nfs/dbraw/zinc/73/08/52/573730852.db2.gz	PIIZWPSKCHURBN-BKPPORCPSA-N	0	0	185.223	0.810	10	30		ACEERN
C[C@]1(O)CCCC(C=O)=C1O	238487398	573730873	/nfs/dbraw/zinc/73/08/73/573730873.db2.gz	LQGZLZDDMJSFMF-GJIOHYHPSA-N	0	0	156.181	0.932	10	30		ACEERN
O=C[C@]12CCCCN1C(=O)CC2	258112053	573730898	/nfs/dbraw/zinc/73/08/98/573730898.db2.gz	YZVPKUKWRGPWMP-SECBINFHSA-N	0	0	167.208	0.730	10	30		ACEERN
C=CC(=O)[C@@H]1CSCCO1	86985723	573730922	/nfs/dbraw/zinc/73/09/22/573730922.db2.gz	VQNMXDWWXPQNFE-ZETCQYMHSA-N	0	0	158.222	0.874	10	30		ACEERN
Cn1ncnc1CC(C)(C)C#N	83976857	573731013	/nfs/dbraw/zinc/73/10/13/573731013.db2.gz	KRCXKPHPIBKEFP-UHFFFAOYSA-N	0	0	164.212	0.907	10	30		ACEERN
C[C@]1(O)CCC(=O)C1=O	223368833	573731083	/nfs/dbraw/zinc/73/10/83/573731083.db2.gz	LJGRIUPDNVPIGM-LURJTMIESA-N	0	0	128.127	0.152	10	30		ACEERN
CC#C/C=C/[C@H](C)O	238051391	573734895	/nfs/dbraw/zinc/73/48/95/573734895.db2.gz	FOQXGYKNZQXONY-XPPMVYLVSA-N	0	0	110.156	0.947	10	30		ACEERN
O=C(CS)NC1CCOCC1	84003627	573734898	/nfs/dbraw/zinc/73/48/98/573734898.db2.gz	TUOIZTWVUYSSAH-UHFFFAOYSA-N	0	0	175.253	0.211	10	30		ACEERN
CCOC[C@@H](C)NC(=O)CS	84004445	573735690	/nfs/dbraw/zinc/73/56/90/573735690.db2.gz	UJZNPRSLCRFOSW-ZCFIWIBFSA-N	0	0	177.269	0.457	10	30		ACEERN
CN(C(=O)CS)[C@H]1CCSC1	84003467	573735723	/nfs/dbraw/zinc/73/57/23/573735723.db2.gz	GVSHVURGAFLLIN-LURJTMIESA-N	0	0	191.321	0.880	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)CS	84004268	573734928	/nfs/dbraw/zinc/73/49/28/573734928.db2.gz	CADUTGVHTDDXIG-LURJTMIESA-N	0	0	172.253	0.534	10	30		ACEERN
C#CCCCOC(=O)c1cn[nH]c1	393558152	573734978	/nfs/dbraw/zinc/73/49/78/573734978.db2.gz	YJUJTRZNMWINEQ-UHFFFAOYSA-N	0	0	178.191	0.980	10	30		ACEERN
CC(C)NC1(C#N)CC(C(=O)[O-])C1	124981824	573734991	/nfs/dbraw/zinc/73/49/91/573734991.db2.gz	GWMXSJIBOQUDII-UHFFFAOYSA-N	0	0	182.223	0.741	10	30		ACEERN
OCCC#C/C=C/C#CCCO	211152916	573735037	/nfs/dbraw/zinc/73/50/37/573735037.db2.gz	XCXUBILLONRSKH-OWOJBTEDSA-N	0	0	164.204	0.314	10	30		ACEERN
CO[C@@H]1CCC[C@H]1NC(=O)CS	84004597	573735056	/nfs/dbraw/zinc/73/50/56/573735056.db2.gz	KLJCBJIRTBUKGK-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1C(=O)O[C@H](C)[C@H]1CC=O	238488791	573735094	/nfs/dbraw/zinc/73/50/94/573735094.db2.gz	CXWRNQSVHDLHHB-XVMARJQXSA-N	0	0	156.181	0.773	10	30		ACEERN
O=C(CS)N1CCC[C@@H](CO)C1	84003620	573735153	/nfs/dbraw/zinc/73/51/53/573735153.db2.gz	ZCZUXPVXLBLXKC-SSDOTTSWSA-N	0	0	189.280	0.147	10	30		ACEERN
C[C@@H]1CCO[C@H]1C(NC1CC1)=[NH+]N	124985182	573735173	/nfs/dbraw/zinc/73/51/73/573735173.db2.gz	XVUDHGDBEIQFSP-HTRCEHHLSA-N	0	0	183.255	0.436	10	30		ACEERN
C[C@@H]1CCN(C(=O)CS)C1	84003732	573735193	/nfs/dbraw/zinc/73/51/93/573735193.db2.gz	JVWVCFQNOJFXHA-ZCFIWIBFSA-N	0	0	159.254	0.785	10	30		ACEERN
C[C@@]1(CCC=O)O[C@@H]1CO	238489062	573735248	/nfs/dbraw/zinc/73/52/48/573735248.db2.gz	LPNADVFIZPKGAK-RQJHMYQMSA-N	0	0	144.170	0.115	10	30		ACEERN
CC[C@@H]1COCCN1C(=O)CS	84003632	573735261	/nfs/dbraw/zinc/73/52/61/573735261.db2.gz	CZMYOHUUGDSPKK-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C[C@@H]1C[C@H](O)CC(=O)O1	197590824	573735375	/nfs/dbraw/zinc/73/53/75/573735375.db2.gz	BBAZUPPNYPZGBF-NTSWFWBYSA-N	0	0	142.154	0.239	10	30		ACEERN
C[C@H]1CCO[C@@H]1C(NC1CC1)=[NH+]N	124984979	573735386	/nfs/dbraw/zinc/73/53/86/573735386.db2.gz	XVUDHGDBEIQFSP-XPUUQOCRSA-N	0	0	183.255	0.436	10	30		ACEERN
O=C(CS)N1CCSCC1	84003383	573735401	/nfs/dbraw/zinc/73/54/01/573735401.db2.gz	WISGKSDSSHIRLS-UHFFFAOYSA-N	0	0	177.294	0.492	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1NC(=O)CS	84004592	573735483	/nfs/dbraw/zinc/73/54/83/573735483.db2.gz	KLJCBJIRTBUKGK-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)c1cnoc1	259563320	573735528	/nfs/dbraw/zinc/73/55/28/573735528.db2.gz	CFPYJGUPVWUTSC-MRVPVSSYSA-N	0	0	193.206	0.953	10	30		ACEERN
CO[C@@H](C)CN1C[C@@H](C#N)CC1=O	224629811	573735575	/nfs/dbraw/zinc/73/55/75/573735575.db2.gz	OSOWMMUGQKXRDC-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@H]1CN(C(=O)CS)C[C@@H](C)O1	84003217	573735584	/nfs/dbraw/zinc/73/55/84/573735584.db2.gz	IGDGGGVFQIRAMZ-KNVOCYPGSA-N	0	0	189.280	0.552	10	30		ACEERN
C#CCCC(=O)NCc1cocn1	308426811	573735641	/nfs/dbraw/zinc/73/56/41/573735641.db2.gz	XJPGYZNVFUJWEO-UHFFFAOYSA-N	0	0	178.191	0.704	10	30		ACEERN
CC1(C)CN(C(=O)CS)CCO1	84003626	573736718	/nfs/dbraw/zinc/73/67/18/573736718.db2.gz	JGBVLQGPSWGZCO-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
CN(CCC#N)C(=O)CS	84003356	573736723	/nfs/dbraw/zinc/73/67/23/573736723.db2.gz	SRYZRMXOTBHRLS-UHFFFAOYSA-N	0	0	158.226	0.288	10	30		ACEERN
C[C@H]1CN(C(=O)CS)[C@H](C)CO1	84003556	573736056	/nfs/dbraw/zinc/73/60/56/573736056.db2.gz	PDMWQAMEHBOQHE-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C#CCCNC(=O)c1cnn(C)c1C	69791866	573736724	/nfs/dbraw/zinc/73/67/24/573736724.db2.gz	HAADTQHLTZHXNK-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
C[C@H]1CN(C(=O)CS)C[C@H](C)O1	84003219	573736096	/nfs/dbraw/zinc/73/60/96/573736096.db2.gz	IGDGGGVFQIRAMZ-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](O)[C@H]([NH3+])c1cc(O)ccc1C#N	238489634	573736185	/nfs/dbraw/zinc/73/61/85/573736185.db2.gz	IEHAHOMOFMEEMN-WKEGUHRASA-N	0	0	192.218	0.644	10	30		ACEERN
CN(C(=O)CS)C1CCOCC1	84003630	573736186	/nfs/dbraw/zinc/73/61/86/573736186.db2.gz	DPMZMTUGNKBYQH-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
O=C(CS)NCC1CC1	84003236	573736195	/nfs/dbraw/zinc/73/61/95/573736195.db2.gz	JOTSQZRGKDILMO-UHFFFAOYSA-N	0	0	145.227	0.442	10	30		ACEERN
CN(C(=O)CS)C1CC1	84003429	573736219	/nfs/dbraw/zinc/73/62/19/573736219.db2.gz	NMUOFBLKCSXNNZ-UHFFFAOYSA-N	0	0	145.227	0.537	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CS	84004265	573736260	/nfs/dbraw/zinc/73/62/60/573736260.db2.gz	CADUTGVHTDDXIG-ZCFIWIBFSA-N	0	0	172.253	0.534	10	30		ACEERN
C[C@H]1CN(C(=O)CS)CCO1	84003229	573736272	/nfs/dbraw/zinc/73/62/72/573736272.db2.gz	PWJBKBXPVRXNEM-LURJTMIESA-N	0	0	175.253	0.164	10	30		ACEERN
COc1ccc(NC(=O)CS)cn1	84003311	573736276	/nfs/dbraw/zinc/73/62/76/573736276.db2.gz	NHBKIAXDQDZKGZ-UHFFFAOYSA-N	0	0	198.247	0.959	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)/C=C/C	144838441	573736312	/nfs/dbraw/zinc/73/63/12/573736312.db2.gz	DHEIOBWLFVNBNS-VKTMEOEOSA-N	0	0	142.198	0.860	10	30		ACEERN
Cc1cnc(CNC(=O)CS)cn1	84004759	573736319	/nfs/dbraw/zinc/73/63/19/573736319.db2.gz	UAORFGOOMCXOSM-UHFFFAOYSA-N	0	0	197.263	0.331	10	30		ACEERN
CCCN(C)C(=O)CS	84003446	573736327	/nfs/dbraw/zinc/73/63/27/573736327.db2.gz	FXGZZHZIHHNLCV-UHFFFAOYSA-N	0	0	147.243	0.785	10	30		ACEERN
C[C@H]1CCN(C(=O)CS)C1	84003735	573736342	/nfs/dbraw/zinc/73/63/42/573736342.db2.gz	JVWVCFQNOJFXHA-LURJTMIESA-N	0	0	159.254	0.785	10	30		ACEERN
CC(C)N/C(=[NH+]/N)[C@@H]1OCC[C@@H]1C	124984543	573736524	/nfs/dbraw/zinc/73/65/24/573736524.db2.gz	CYWIMWGXJIHQMT-JGVFFNPUSA-N	0	0	185.271	0.682	10	30		ACEERN
C[C@@H](NC(=O)CS)[C@H]1CCCO1	84003536	573736534	/nfs/dbraw/zinc/73/65/34/573736534.db2.gz	TXJGYQFMEHUIKX-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(C)N(C)C(=O)CS	84003313	573736540	/nfs/dbraw/zinc/73/65/40/573736540.db2.gz	AWICERNCMYFPGO-UHFFFAOYSA-N	0	0	147.243	0.783	10	30		ACEERN
O=C[C@@H](F)C[C@@H]1CCS(=O)(=O)C1	257853314	573736574	/nfs/dbraw/zinc/73/65/74/573736574.db2.gz	PMAYTKIPTSSBBC-BQBZGAKWSA-N	0	0	194.227	0.348	10	30		ACEERN
C[C@@H]1COCCN1C(=O)CS	84003548	573736633	/nfs/dbraw/zinc/73/66/33/573736633.db2.gz	IGSUHBOCWWPUDR-ZCFIWIBFSA-N	0	0	175.253	0.164	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)CS	84004703	573736650	/nfs/dbraw/zinc/73/66/50/573736650.db2.gz	CNKWPAFJSBYVNC-RFZPGFLSSA-N	0	0	145.227	0.441	10	30		ACEERN
CC[C@@H]1CN(C(=O)CS)CCO1	84003578	573736657	/nfs/dbraw/zinc/73/66/57/573736657.db2.gz	YQLYNPXCOZOUKU-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
O=C(CS)NC[C@@H]1CCCOC1	84004464	573736663	/nfs/dbraw/zinc/73/66/63/573736663.db2.gz	DQMFJWSRYBTPEJ-ZETCQYMHSA-N	0	0	189.280	0.459	10	30		ACEERN
C=CCN(C)C(=O)c1c(N)cnn1C	131028723	573738270	/nfs/dbraw/zinc/73/82/70/573738270.db2.gz	RBNHPJSDKBDSGV-UHFFFAOYSA-N	0	0	194.238	0.260	10	30		ACEERN
O=c1[nH]c2cccnc2n1C[C@H]1CO1	75946339	573738983	/nfs/dbraw/zinc/73/89/83/573738983.db2.gz	IKGQVCSRZWUMHG-LURJTMIESA-N	0	0	191.190	0.123	10	30		ACEERN
C#CCCNC(=O)c1ccn[nH]1	69791792	573738324	/nfs/dbraw/zinc/73/83/24/573738324.db2.gz	HFWDWVSRPKBVEK-UHFFFAOYSA-N	0	0	163.180	0.163	10	30		ACEERN
O=C(CS)NC1CCC1	84004698	573738351	/nfs/dbraw/zinc/73/83/51/573738351.db2.gz	HCSSWSAMTQTYHZ-UHFFFAOYSA-N	0	0	145.227	0.585	10	30		ACEERN
CN(CC1CC1)C(=O)CS	84003706	573738358	/nfs/dbraw/zinc/73/83/58/573738358.db2.gz	USZQKXQBAIVASZ-UHFFFAOYSA-N	0	0	159.254	0.785	10	30		ACEERN
N#CCCCOC(=O)c1nc[nH]n1	308427110	573738390	/nfs/dbraw/zinc/73/83/90/573738390.db2.gz	XRAXPBISPADKHQ-UHFFFAOYSA-N	0	0	180.167	0.265	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)C[C@@H](C)O1	84003221	573738459	/nfs/dbraw/zinc/73/84/59/573738459.db2.gz	IGDGGGVFQIRAMZ-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
CC[C@H]1CN(C(=O)CS)CCO1	84003579	573738465	/nfs/dbraw/zinc/73/84/65/573738465.db2.gz	YQLYNPXCOZOUKU-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
CC1=C2C=CC(=O)C=C2NC1=O	238500074	573738474	/nfs/dbraw/zinc/73/84/74/573738474.db2.gz	WBNYYCIGJLUGGA-UHFFFAOYSA-N	0	0	161.160	0.456	10	30		ACEERN
CC1(C)COCCN1C(=O)CS	84003853	573738476	/nfs/dbraw/zinc/73/84/76/573738476.db2.gz	SOBUVTRBAWUZSI-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
C[C@H]1CN(C(=O)CS)[C@@H](C)CO1	84003560	573738558	/nfs/dbraw/zinc/73/85/58/573738558.db2.gz	PDMWQAMEHBOQHE-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](NC(=O)CS)[C@H]1CCCO1	84003534	573738602	/nfs/dbraw/zinc/73/86/02/573738602.db2.gz	TXJGYQFMEHUIKX-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
CCN(C)C(=O)CS	84003424	573738611	/nfs/dbraw/zinc/73/86/11/573738611.db2.gz	ICKIPUHRLJGGLC-UHFFFAOYSA-N	0	0	133.216	0.395	10	30		ACEERN
CCSCC#CCO	223452263	573738636	/nfs/dbraw/zinc/73/86/36/573738636.db2.gz	UAOWRMXIYDTZCR-UHFFFAOYSA-N	0	0	130.212	0.735	10	30		ACEERN
CC1(C)C[C@H]1NC(=O)CS	84004510	573738724	/nfs/dbraw/zinc/73/87/24/573738724.db2.gz	RPMHJHLUAZBREZ-RXMQYKEDSA-N	0	0	159.254	0.831	10	30		ACEERN
C#CCN(CC=C)C(=O)c1cn[nH]c1	308693902	573738824	/nfs/dbraw/zinc/73/88/24/573738824.db2.gz	SIFNKVCQPNNZIX-UHFFFAOYSA-N	0	0	189.218	0.671	10	30		ACEERN
COC(=O)[C@@H]1CC[C@@H](C#CC=O)C1	143277927	573738826	/nfs/dbraw/zinc/73/88/26/573738826.db2.gz	MHJIGQKKNCHVKN-RKDXNWHRSA-N	0	0	180.203	0.778	10	30		ACEERN
CC(=O)C1=C[C@@H]2OCO[C@@H]2O1	238073379	573738827	/nfs/dbraw/zinc/73/88/27/573738827.db2.gz	GIDLAEYXANXQGG-NKWVEPMBSA-N	0	0	156.137	0.189	10	30		ACEERN
CC(=O)C1=C2CCCN2CC[C@@H]1CO	238071681	573738841	/nfs/dbraw/zinc/73/88/41/573738841.db2.gz	CSRYNDFGEWMEKG-SECBINFHSA-N	0	0	195.262	0.938	10	30		ACEERN
CC(=O)NC1=CC(=O)CC1	238073986	573738847	/nfs/dbraw/zinc/73/88/47/573738847.db2.gz	PEWBDCYOHIYSON-UHFFFAOYSA-N	0	0	139.154	0.369	10	30		ACEERN
C=C(C)C(=O)NC(C)(C)C#N	238062050	573742442	/nfs/dbraw/zinc/74/24/42/573742442.db2.gz	BNCBJHRLRKIFRQ-UHFFFAOYSA-N	0	0	152.197	0.981	10	30		ACEERN
CC[C@@H](F)CN(CCO)CCC#N	308427510	573742494	/nfs/dbraw/zinc/74/24/94/573742494.db2.gz	RUJUQQGPTIVNSC-SECBINFHSA-N	0	0	188.246	0.942	10	30		ACEERN
C=C(CO)C(=O)N(C)C1CCCC1	308427406	573742498	/nfs/dbraw/zinc/74/24/98/573742498.db2.gz	RTBKYPGSVBFPSJ-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
CC(=O)O[C@@H]1CCCO[C@@H]1C=O	238061679	573742518	/nfs/dbraw/zinc/74/25/18/573742518.db2.gz	ACIBCGVCISIFIR-HTQZYQBOSA-N	0	0	172.180	0.296	10	30		ACEERN
CCCC#CC(=O)N[C@@H](C)/C=C/CO	308427961	573742596	/nfs/dbraw/zinc/74/25/96/573742596.db2.gz	VMOBGPYGLBIUQP-FGEFZZPRSA-N	0	0	195.262	0.843	10	30		ACEERN
O=C[C@H](F)C[C@H]1CCOC1	258419989	573742635	/nfs/dbraw/zinc/74/26/35/573742635.db2.gz	BWAFQHGUSMPNCH-RNFRBKRXSA-N	0	0	146.161	0.950	10	30		ACEERN
CN(C(=O)CS)c1cccnc1	84005135	573742643	/nfs/dbraw/zinc/74/26/43/573742643.db2.gz	HYRXYCMLKBIYJF-UHFFFAOYSA-N	0	0	182.248	0.974	10	30		ACEERN
C#CC(C)(C)NC(=O)CS	84005126	573742700	/nfs/dbraw/zinc/74/27/00/573742700.db2.gz	TVBLZXFJWHEISA-UHFFFAOYSA-N	0	0	157.238	0.444	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cc[nH]n1	306314944	573742755	/nfs/dbraw/zinc/74/27/55/573742755.db2.gz	PHKXHRLRZSQUJV-SSDOTTSWSA-N	0	0	164.212	0.754	10	30		ACEERN
CC(=O)C1=C(N)O[C@@](C)(C#N)C1	238061184	573742843	/nfs/dbraw/zinc/74/28/43/573742843.db2.gz	AREUINYACDOUTQ-MRVPVSSYSA-N	0	0	166.180	0.448	10	30		ACEERN
C=CCN(CC)C(=O)c1cc(N)n[nH]1	131036510	573742855	/nfs/dbraw/zinc/74/28/55/573742855.db2.gz	CMAGMSJBZKZFKG-UHFFFAOYSA-N	0	0	194.238	0.640	10	30		ACEERN
CC(=O)C1=C(N)O[C@](C)(C#N)C1	238061217	573742887	/nfs/dbraw/zinc/74/28/87/573742887.db2.gz	AREUINYACDOUTQ-QMMMGPOBSA-N	0	0	166.180	0.448	10	30		ACEERN
CCc1ccsc1C(N)=NN	87017583	573742950	/nfs/dbraw/zinc/74/29/50/573742950.db2.gz	QYPRNKWDQTZYRH-UHFFFAOYSA-N	0	0	169.253	0.890	10	30		ACEERN
Cc1cccnc1CNC(=O)CS	84004967	573742989	/nfs/dbraw/zinc/74/29/89/573742989.db2.gz	XLFSSDQZOKAYBQ-UHFFFAOYSA-N	0	0	196.275	0.936	10	30		ACEERN
C[C@H]1CN(C(=O)CS)CCCO1	84004804	573742992	/nfs/dbraw/zinc/74/29/92/573742992.db2.gz	LPXZQSBEIQPWFZ-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
O=C(CS)NCCC(F)(F)F	84004919	573743057	/nfs/dbraw/zinc/74/30/57/573743057.db2.gz	NMJMUOJDUSCHHE-UHFFFAOYSA-N	0	0	187.186	0.985	10	30		ACEERN
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C#CC(C)(C)[C@H]1OC(=O)O[C@@H]1CCO	238090119	573764207	/nfs/dbraw/zinc/76/42/07/573764207.db2.gz	DHJUKLNLPCDIBP-SFYZADRCSA-N	0	0	198.218	0.932	10	30		ACEERN
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CCN(C)c1ccc(/C(N)=N/O)nc1	122560691	573767190	/nfs/dbraw/zinc/76/71/90/573767190.db2.gz	HIVIGSOUYONSGH-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
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C[C@@H]1[C@H](O)[C@@H]1C#N	259566410	573767671	/nfs/dbraw/zinc/76/76/71/573767671.db2.gz	IVUQXZAYPZDITO-LMVFSUKVSA-N	0	0	97.117	0.137	10	30		ACEERN
SCC1(Cn2cncn2)CC1	87090980	573767705	/nfs/dbraw/zinc/76/77/05/573767705.db2.gz	CYXFJUMAYQRSLK-UHFFFAOYSA-N	0	0	169.253	0.988	10	30		ACEERN
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Cc1nn(C(=O)CC#N)cc1N	238509089	573770199	/nfs/dbraw/zinc/77/01/99/573770199.db2.gz	PGONRDZEKYPLCL-UHFFFAOYSA-N	0	0	164.168	0.328	10	30		ACEERN
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CC1(C)NC(=O)N(CCS)C1=O	87091893	573770303	/nfs/dbraw/zinc/77/03/03/573770303.db2.gz	WMKJMTONCBHMIB-UHFFFAOYSA-N	0	0	188.252	0.247	10	30		ACEERN
CNC(=O)CCCn1cc(C#N)cn1	308711489	573770318	/nfs/dbraw/zinc/77/03/18/573770318.db2.gz	YYKBLHYBRFTDSC-UHFFFAOYSA-N	0	0	192.222	0.281	10	30		ACEERN
O=C1CNC(=O)N1CCCCS	87083344	573770598	/nfs/dbraw/zinc/77/05/98/573770598.db2.gz	BGMKBGZZAGPSQN-UHFFFAOYSA-N	0	0	188.252	0.248	10	30		ACEERN
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O=CCN1C(=O)CNc2ccccc21	108340573	573770690	/nfs/dbraw/zinc/77/06/90/573770690.db2.gz	MNKAVHIKHUERSR-UHFFFAOYSA-N	0	0	190.202	0.644	10	30		ACEERN
CN(CC/C(N)=N\O)c1ccncn1	40862855	573770730	/nfs/dbraw/zinc/77/07/30/573770730.db2.gz	BQLMHWCMYDVEPM-UHFFFAOYSA-N	0	0	195.226	0.049	10	30		ACEERN
O=C1C=CS(=O)(=O)C=C1Cl	238509097	573770857	/nfs/dbraw/zinc/77/08/57/573770857.db2.gz	FHZHODMLAXMEOI-UHFFFAOYSA-N	0	0	178.596	0.578	10	30		ACEERN
C[C@H](CS)CN1C(=O)CNC1=O	87083363	573770957	/nfs/dbraw/zinc/77/09/57/573770957.db2.gz	LUXQFJWAWSIMFC-YFKPBYRVSA-N	0	0	188.252	0.104	10	30		ACEERN
O=C1CNC(=O)N1C/C=C/CS	87083336	573771067	/nfs/dbraw/zinc/77/10/67/573771067.db2.gz	RFUIUSSVZPRPCL-OWOJBTEDSA-N	0	0	186.236	0.024	10	30		ACEERN
C#C[C@H](O)Cc1cccn1C	238510476	573772516	/nfs/dbraw/zinc/77/25/16/573772516.db2.gz	YLEBKTKNVLJAKM-VIFPVBQESA-N	0	0	149.193	0.562	10	30		ACEERN
C=CCN(C)C(=O)[C@](C)([NH3+])C1CC1	131169151	573772595	/nfs/dbraw/zinc/77/25/95/573772595.db2.gz	JOHFKLQNOLZPAL-SNVBAGLBSA-N	0	0	182.267	0.758	10	30		ACEERN
C=C(C)C[C@H](O)COC(C)=O	238102217	573772656	/nfs/dbraw/zinc/77/26/56/573772656.db2.gz	OEOGOQCQJNAORD-QMMMGPOBSA-N	0	0	158.197	0.877	10	30		ACEERN
C[C@@H](CS)Cn1cnc(C#N)n1	87094296	573772700	/nfs/dbraw/zinc/77/27/00/573772700.db2.gz	SBYGPEOOYWFCOJ-ZCFIWIBFSA-N	0	0	182.252	0.716	10	30		ACEERN
O=c1ccncn1CC1(CS)CC1	87093319	573772736	/nfs/dbraw/zinc/77/27/36/573772736.db2.gz	QDMPDDXEVYFTHR-UHFFFAOYSA-N	0	0	196.275	0.953	10	30		ACEERN
CC1(C)CC(=O)N(CCS)C1=O	87093455	573772766	/nfs/dbraw/zinc/77/27/66/573772766.db2.gz	HIINYRRHRZSZSE-UHFFFAOYSA-N	0	0	187.264	0.701	10	30		ACEERN
COC1=CC(=O)C=C(Cl)C1=O	100101949	573772786	/nfs/dbraw/zinc/77/27/86/573772786.db2.gz	CGTKOPHUGPJEPA-UHFFFAOYSA-N	0	0	172.567	0.791	10	30		ACEERN
C[C@@H](C#N)N(C)C1CC(O)C1	306703339	573772799	/nfs/dbraw/zinc/77/27/99/573772799.db2.gz	AQTLQUXZJBFYHF-KKMMWDRVSA-N	0	0	154.213	0.354	10	30		ACEERN
C=CN1C(=O)OC[C@H]1CC=O	238101837	573772819	/nfs/dbraw/zinc/77/28/19/573772819.db2.gz	CUTUVWNJROMKPU-ZCFIWIBFSA-N	0	0	155.153	0.540	10	30		ACEERN
CC[C@@H](O)C(=O)NCCCCC#N	308435200	573772824	/nfs/dbraw/zinc/77/28/24/573772824.db2.gz	VZBPZZWUKMTSFX-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
Cc1cc(=O)n(CCCS)cn1	87093858	573772861	/nfs/dbraw/zinc/77/28/61/573772861.db2.gz	BBXOEIKMIQYYHQ-UHFFFAOYSA-N	0	0	184.264	0.872	10	30		ACEERN
O=c1oc2cccnc2n1CCS	87095304	573772877	/nfs/dbraw/zinc/77/28/77/573772877.db2.gz	PLLUPBFVHBAKRL-UHFFFAOYSA-N	0	0	196.231	0.919	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)[C@H]1CCO1	308435872	573772897	/nfs/dbraw/zinc/77/28/97/573772897.db2.gz	WINHXPQRRZSNIZ-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@H](C#N)CNC(=O)Cc1cocn1	259567736	573772901	/nfs/dbraw/zinc/77/29/01/573772901.db2.gz	CZBBGPMNGFZQIR-SSDOTTSWSA-N	0	0	193.206	0.493	10	30		ACEERN
CC(=O)[C@]1(C)O[C@]12C=CC=CC2=O	238101782	573772929	/nfs/dbraw/zinc/77/29/29/573772929.db2.gz	ADEKDWKGMMVLFC-UWVGGRQHSA-N	0	0	178.187	0.798	10	30		ACEERN
O=CC#C[C@@H]1CCCCS1(=O)=O	258127764	573772958	/nfs/dbraw/zinc/77/29/58/573772958.db2.gz	IUCDUOMAFOJDOB-QMMMGPOBSA-N	0	0	186.232	0.156	10	30		ACEERN
O[C@H](CS)c1ccc[nH]1	259180957	573772986	/nfs/dbraw/zinc/77/29/86/573772986.db2.gz	MBAHDDMWNCQIBN-ZCFIWIBFSA-N	0	0	143.211	0.978	10	30		ACEERN
C[C@@H]1CC(=O)N(CCCS)C1=O	87093797	573773006	/nfs/dbraw/zinc/77/30/06/573773006.db2.gz	QSQNMJXSHTZBHR-ZCFIWIBFSA-N	0	0	187.264	0.701	10	30		ACEERN
COC(=O)c1ccc(C=NNO)cc1	308434916	573773034	/nfs/dbraw/zinc/77/30/34/573773034.db2.gz	LDQRXACGCZRNNE-UHFFFAOYSA-N	0	0	194.190	0.786	10	30		ACEERN
Cc1ncncc1C(=O)N[C@H](C)C#N	259567710	573773046	/nfs/dbraw/zinc/77/30/46/573773046.db2.gz	CYXSQCBHQTXKSW-ZCFIWIBFSA-N	0	0	190.206	0.427	10	30		ACEERN
O=c1ccncn1C/C=C/CS	87093311	573773065	/nfs/dbraw/zinc/77/30/65/573773065.db2.gz	QYLKWGFORHOMIP-OWOJBTEDSA-N	0	0	182.248	0.729	10	30		ACEERN
O=C1COCCN1C/C=C/CS	87095844	573773104	/nfs/dbraw/zinc/77/31/04/573773104.db2.gz	HCIGEJZBODBQNA-OWOJBTEDSA-N	0	0	187.264	0.331	10	30		ACEERN
CC(C)(CCO)C(=O)CC#N	238100083	573773113	/nfs/dbraw/zinc/77/31/13/573773113.db2.gz	YFNZKHXUGAQUDQ-UHFFFAOYSA-N	0	0	155.197	0.878	10	30		ACEERN
C=CN1CCN(CC#N)CC1	238101756	573773119	/nfs/dbraw/zinc/77/31/19/573773119.db2.gz	DNOSNTICZKZVKI-UHFFFAOYSA-N	0	0	151.213	0.271	10	30		ACEERN
C[C@H](CS)Cn1cnccc1=O	87093331	573773121	/nfs/dbraw/zinc/77/31/21/573773121.db2.gz	OAWGHTAHFNNACX-ZETCQYMHSA-N	0	0	184.264	0.809	10	30		ACEERN
C=CCn1ncc(=O)[nH]c1=S	238101197	573773181	/nfs/dbraw/zinc/77/31/81/573773181.db2.gz	YEQIWBKNAVKBHY-UHFFFAOYSA-N	0	0	169.209	0.487	10	30		ACEERN
Cc1nccc([C@@H](O)[C@@H](C)C#N)n1	125071975	573773231	/nfs/dbraw/zinc/77/32/31/573773231.db2.gz	HQZZFKIPZFMWAD-RCOVLWMOSA-N	0	0	177.207	0.978	10	30		ACEERN
C[C@@H](C#N)CNC(=O)Cc1cocn1	259567738	573774154	/nfs/dbraw/zinc/77/41/54/573774154.db2.gz	CZBBGPMNGFZQIR-ZETCQYMHSA-N	0	0	193.206	0.493	10	30		ACEERN
C=CCOc1ccc(CO)nn1	40882594	573774277	/nfs/dbraw/zinc/77/42/77/573774277.db2.gz	INSNUNGCNLZLLK-UHFFFAOYSA-N	0	0	166.180	0.534	10	30		ACEERN
CN1CCN(CCCS)C1=O	87092948	573774292	/nfs/dbraw/zinc/77/42/92/573774292.db2.gz	LAQMNFVVAKEEDL-UHFFFAOYSA-N	0	0	174.269	0.674	10	30		ACEERN
CCC[C@H](C#N)NC(=O)[C@@H]1CCO1	308435873	573774426	/nfs/dbraw/zinc/77/44/26/573774426.db2.gz	WINHXPQRRZSNIZ-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](CS)CN1CCN(C)C1=O	87092970	573774450	/nfs/dbraw/zinc/77/44/50/573774450.db2.gz	FJTKLBNVXJJWON-SSDOTTSWSA-N	0	0	188.296	0.920	10	30		ACEERN
CCC(CC)=NNC(N)=S	84146998	573774460	/nfs/dbraw/zinc/77/44/60/573774460.db2.gz	IENKTZISDIUHAL-UHFFFAOYSA-N	0	0	159.258	0.996	10	30		ACEERN
CC1(C)[C@H]2C(=O)N(CCS)C(=O)[C@H]21	87095187	573774478	/nfs/dbraw/zinc/77/44/78/573774478.db2.gz	YFZYHFKAJGVMDH-OLQVQODUSA-N	0	0	199.275	0.557	10	30		ACEERN
O=[N+]([O-])c1ccn(CCS)n1	87094040	573774487	/nfs/dbraw/zinc/77/44/87/573774487.db2.gz	MTFDXAFPBYHPCZ-UHFFFAOYSA-N	0	0	173.197	0.721	10	30		ACEERN
C[C@@H]1CC(=O)N(CCS)C1=O	87093765	573774521	/nfs/dbraw/zinc/77/45/21/573774521.db2.gz	BXRRNIDZTDNXRN-RXMQYKEDSA-N	0	0	173.237	0.311	10	30		ACEERN
COC1=CC(=O)C(Cl)=CC1=O	100101951	573774527	/nfs/dbraw/zinc/77/45/27/573774527.db2.gz	WWLFUOKDVMSEFC-UHFFFAOYSA-N	0	0	172.567	0.791	10	30		ACEERN
C=CN1C(=O)OC[C@@H]1CC=O	238101807	573774538	/nfs/dbraw/zinc/77/45/38/573774538.db2.gz	CUTUVWNJROMKPU-LURJTMIESA-N	0	0	155.153	0.540	10	30		ACEERN
O=C1CCCCC(=O)N1CCS	87092397	573774643	/nfs/dbraw/zinc/77/46/43/573774643.db2.gz	APLMPTBMXIDHPF-UHFFFAOYSA-N	0	0	187.264	0.845	10	30		ACEERN
CC(C)CCN1CC[C@](N)(C#N)C1	259567161	573774760	/nfs/dbraw/zinc/77/47/60/573774760.db2.gz	YHDNLANFIHJCCI-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
O=c1cccnn1CC1(CS)CC1	87093049	573774789	/nfs/dbraw/zinc/77/47/89/573774789.db2.gz	DGWXMZDUSWXGLR-UHFFFAOYSA-N	0	0	196.275	0.953	10	30		ACEERN
COC1CCC(OC[C@@H](N)C#N)CC1	686250620	573774792	/nfs/dbraw/zinc/77/47/92/573774792.db2.gz	HRDYEJFVBKEURJ-IDKOKCKLSA-N	0	0	198.266	0.811	10	30		ACEERN
C[C@H](C#N)N(C)C1CC(O)C1	306703337	573774811	/nfs/dbraw/zinc/77/48/11/573774811.db2.gz	AQTLQUXZJBFYHF-JECWYVHBSA-N	0	0	154.213	0.354	10	30		ACEERN
CO/N=C/CCCO	224676264	573774897	/nfs/dbraw/zinc/77/48/97/573774897.db2.gz	OSZXQFZIJCNDBO-GQCTYLIASA-N	0	0	117.148	0.391	10	30		ACEERN
C=CCn1c(=O)[nH]c2c(c1=O)CCC2	238101302	573774147	/nfs/dbraw/zinc/77/41/47/573774147.db2.gz	YMXDRKJEIORQGR-UHFFFAOYSA-N	0	0	192.218	0.211	10	30		ACEERN
C[C@H](CS)CN1CCOCC1=O	87095864	573776276	/nfs/dbraw/zinc/77/62/76/573776276.db2.gz	VNNXRYCSUFQARG-ZETCQYMHSA-N	0	0	189.280	0.411	10	30		ACEERN
Cn1nnnc1SCCCS	87097282	573776287	/nfs/dbraw/zinc/77/62/87/573776287.db2.gz	AJINIDCZBNOUQV-UHFFFAOYSA-N	0	0	190.297	0.622	10	30		ACEERN
Cc1ccc(=O)n(CCS)n1	87094412	573776295	/nfs/dbraw/zinc/77/62/95/573776295.db2.gz	GPDPIIHILXQPFE-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
O=C1[C@H]2C[C@H]2C(=O)N1CCCS	87095230	573776347	/nfs/dbraw/zinc/77/63/47/573776347.db2.gz	KYVAGOOYROKUAY-OLQVQODUSA-N	0	0	185.248	0.311	10	30		ACEERN
C[C@@H](CS)Cn1cnccc1=O	87093332	573776432	/nfs/dbraw/zinc/77/64/32/573776432.db2.gz	OAWGHTAHFNNACX-SSDOTTSWSA-N	0	0	184.264	0.809	10	30		ACEERN
COC(=O)c1ccc(/C=N\O)[nH]1	100205037	573776454	/nfs/dbraw/zinc/77/64/54/573776454.db2.gz	JIZIJBSUNJFZOM-YWEYNIOJSA-N	0	0	168.152	0.609	10	30		ACEERN
N#CC[C@H]1CO[C@H](CCO)O1	258940706	573776502	/nfs/dbraw/zinc/77/65/02/573776502.db2.gz	WYRKXEORDNHKPO-BQBZGAKWSA-N	0	0	157.169	0.024	10	30		ACEERN
O=c1cccnn1C/C=C/CS	87093042	573776511	/nfs/dbraw/zinc/77/65/11/573776511.db2.gz	YPPDLOCRUFMITK-OWOJBTEDSA-N	0	0	182.248	0.729	10	30		ACEERN
C[C@@H](CS)Cn1ncccc1=O	87093066	573776585	/nfs/dbraw/zinc/77/65/85/573776585.db2.gz	LKHXAZHVTGTKFW-SSDOTTSWSA-N	0	0	184.264	0.809	10	30		ACEERN
O=C1CCCC(=O)N1CCS	87092438	573776614	/nfs/dbraw/zinc/77/66/14/573776614.db2.gz	ZFHVZUODRGXSAT-UHFFFAOYSA-N	0	0	173.237	0.455	10	30		ACEERN
C[C@@H]1CC[C@@H](OS(C)(=O)=O)CO1	401903836	573776618	/nfs/dbraw/zinc/77/66/18/573776618.db2.gz	GOWOKAAMPAXIGR-RNFRBKRXSA-N	0	0	194.252	0.530	10	30		ACEERN
N#Cc1ncn(CCS)n1	87094256	573776639	/nfs/dbraw/zinc/77/66/39/573776639.db2.gz	JZAZIJXJVPUQBG-UHFFFAOYSA-N	0	0	154.198	0.080	10	30		ACEERN
C[C@@H](CS)CN1C(=O)[C@H]2C[C@H]2C1=O	87095251	573776698	/nfs/dbraw/zinc/77/66/98/573776698.db2.gz	ATQNCBLWZLVDQV-QYNIQEEDSA-N	0	0	199.275	0.557	10	30		ACEERN
C[C@@H]1C(=O)N(CCS)C(=O)[C@H]1C	87095409	573776732	/nfs/dbraw/zinc/77/67/32/573776732.db2.gz	VEOGWCAIHLXZKR-WDSKDSINSA-N	0	0	187.264	0.557	10	30		ACEERN
N#Cc1ncn(CC2(CS)CC2)n1	87094280	573776766	/nfs/dbraw/zinc/77/67/66/573776766.db2.gz	WZHCNGAZGCDFKO-UHFFFAOYSA-N	0	0	194.263	0.860	10	30		ACEERN
C=C(C)N1C[C@H](O)COC1=O	238108631	573776929	/nfs/dbraw/zinc/77/69/29/573776929.db2.gz	VHBNCWLTWWACSJ-LURJTMIESA-N	0	0	157.169	0.333	10	30		ACEERN
CC(C)C1=C(N)C(=O)[C@](C)(C#N)C1=O	238106316	573776935	/nfs/dbraw/zinc/77/69/35/573776935.db2.gz	QFNAYXJFRCKRDL-SNVBAGLBSA-N	0	0	192.218	0.537	10	30		ACEERN
CC(C)(C)[C@]1(O)NC=CC1=O	238108689	573776943	/nfs/dbraw/zinc/77/69/43/573776943.db2.gz	WPNRGPMMGNMRRI-QMMMGPOBSA-N	0	0	155.197	0.407	10	30		ACEERN
CC(C)C1C(=O)C=C(O)C1=O	238106392	573776951	/nfs/dbraw/zinc/77/69/51/573776951.db2.gz	JCZTYHQTYMTZIT-UHFFFAOYSA-N	0	0	154.165	0.996	10	30		ACEERN
C=C(C)N1C[C@@H](O)COC1=O	238108600	573776983	/nfs/dbraw/zinc/77/69/83/573776983.db2.gz	VHBNCWLTWWACSJ-ZCFIWIBFSA-N	0	0	157.169	0.333	10	30		ACEERN
Cc1cc(=O)n(CCS)cn1	87093841	573776995	/nfs/dbraw/zinc/77/69/95/573776995.db2.gz	ICGNVADOJOEGMD-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
C=C(C)NC(=O)ON1C(=O)CCC1=O	238108792	573776999	/nfs/dbraw/zinc/77/69/99/573776999.db2.gz	INYUFNCVEFJXRJ-UHFFFAOYSA-N	0	0	198.178	0.310	10	30		ACEERN
O=CCc1noc(Cc2ccco2)n1	258117533	573778360	/nfs/dbraw/zinc/77/83/60/573778360.db2.gz	TUFLIFGJJGTMRB-UHFFFAOYSA-N	0	0	192.174	0.995	10	30		ACEERN
CNC=C1C=CCC(=O)C1=O	100206241	573778361	/nfs/dbraw/zinc/77/83/61/573778361.db2.gz	KFGLFWIRTMJWJT-WAYWQWQTSA-N	0	0	151.165	0.671	10	30		ACEERN
CN1CCC[C@@H]1c1noc(CC=O)n1	257876695	573778459	/nfs/dbraw/zinc/77/84/59/573778459.db2.gz	AWHWTHOSPZRRBT-SSDOTTSWSA-N	0	0	195.222	0.578	10	30		ACEERN
O=C[C@H](O)c1ccccn1	100187313	573778526	/nfs/dbraw/zinc/77/85/26/573778526.db2.gz	LRGNMPGGCULVJX-ZETCQYMHSA-N	0	0	137.138	0.314	10	30		ACEERN
CC(C)[C@H]1CCCN1/C(N)=[NH+]/O	84128282	573778576	/nfs/dbraw/zinc/77/85/76/573778576.db2.gz	FMKWBTIVZSYUTA-SSDOTTSWSA-N	0	0	171.244	0.811	10	30		ACEERN
CC(=O)CCC1=CC(=O)C=CC1=O	238106926	573778583	/nfs/dbraw/zinc/77/85/83/573778583.db2.gz	VDZQVQRCKTZFOH-UHFFFAOYSA-N	0	0	178.187	0.990	10	30		ACEERN
CC(C)(/C=N/O)[C@H]1COCO1	238107114	573778637	/nfs/dbraw/zinc/77/86/37/573778637.db2.gz	UIBQPGXDNSBYDV-LDHBFYIBSA-N	0	0	159.185	0.846	10	30		ACEERN
C[C@H](CC#N)N(C)N	87100703	573778722	/nfs/dbraw/zinc/77/87/22/573778722.db2.gz	FNMQVBJWDJUERD-RXMQYKEDSA-N	0	0	113.164	0.094	10	30		ACEERN
C=CC[C@H](NC(C)=O)C(C)=O	238108606	573778787	/nfs/dbraw/zinc/77/87/87/573778787.db2.gz	RBNJVDMJWBRGEZ-QMMMGPOBSA-N	0	0	155.197	0.656	10	30		ACEERN
CCN(N)C[C@@H](C)C#N	87100846	573778791	/nfs/dbraw/zinc/77/87/91/573778791.db2.gz	SSJVKAIVWNWGNA-LURJTMIESA-N	0	0	127.191	0.342	10	30		ACEERN
C[Si](C)(C#CC=O)C#CC=O	238512179	573778985	/nfs/dbraw/zinc/77/89/85/573778985.db2.gz	OLHNDWCPZNUTFF-UHFFFAOYSA-N	0	0	164.236	0.178	10	30		ACEERN
CC(C)(C)[C@]1(C#N)CC(=O)N1	238107221	573778994	/nfs/dbraw/zinc/77/89/94/573778994.db2.gz	PPQBLNKZTYGSOM-MRVPVSSYSA-N	0	0	152.197	0.815	10	30		ACEERN
OCC#CC[C@H]1CCCOC1	258118376	573781006	/nfs/dbraw/zinc/78/10/06/573781006.db2.gz	IDSLUYARLQHOML-VIFPVBQESA-N	0	0	154.209	0.799	10	30		ACEERN
CC1=C(C=O)[C@H](C)N(C)N1	100228491	573781017	/nfs/dbraw/zinc/78/10/17/573781017.db2.gz	TZTLUCRWPOANKB-NKWVEPMBSA-N	0	0	140.186	0.511	10	30		ACEERN
CC(=O)C(=S)CCO	100221071	573781030	/nfs/dbraw/zinc/78/10/30/573781030.db2.gz	XHWVEHYJLJOREK-DJWKRKHSSA-N	0	0	132.184	0.381	10	30		ACEERN
CCC(=O)C(C#N)=C(C)O	100218681	573781061	/nfs/dbraw/zinc/78/10/61/573781061.db2.gz	HMSSXRGIQBCDMY-LURJTMIESA-N	0	0	139.154	0.694	10	30		ACEERN
CCC(=O)C(C#N)=C(C)O	100218683	573781107	/nfs/dbraw/zinc/78/11/07/573781107.db2.gz	HMSSXRGIQBCDMY-ZCFIWIBFSA-N	0	0	139.154	0.694	10	30		ACEERN
CC(=O)C=C(NC(C)=O)NC(C)(C)C	100223622	573781154	/nfs/dbraw/zinc/78/11/54/573781154.db2.gz	IJVWBOYBJTTXMG-RMKNXTFCSA-N	0	0	198.266	0.941	10	30		ACEERN
CC(=O)/C(C)=N\CCO	100217945	573781445	/nfs/dbraw/zinc/78/14/45/573781445.db2.gz	WNLUWYXJABQCQE-ALCCZGGFSA-N	0	0	129.159	0.029	10	30		ACEERN
C=C[C@@H]1NC(=O)O[C@@H]1C=C	238110975	573781460	/nfs/dbraw/zinc/78/14/60/573781460.db2.gz	PTAQYMAIFRYDMK-NTSWFWBYSA-N	0	0	139.154	0.835	10	30		ACEERN
C[C@H]1CC[C@@H](OS(C)(=O)=O)CO1	401903835	573781479	/nfs/dbraw/zinc/78/14/79/573781479.db2.gz	GOWOKAAMPAXIGR-NKWVEPMBSA-N	0	0	194.252	0.530	10	30		ACEERN
C[N@@H+]1CCC[C@@H](CC#CC(=O)[O-])C1	258118549	573781527	/nfs/dbraw/zinc/78/15/27/573781527.db2.gz	IHGABTKKRWWABF-SECBINFHSA-N	0	0	181.235	0.806	10	30		ACEERN
C[C@]12CCC(=O)N1C=CC(=O)C2	238503389	573781539	/nfs/dbraw/zinc/78/15/39/573781539.db2.gz	BKTYBJIYMQKHKQ-SECBINFHSA-N	0	0	165.192	0.854	10	30		ACEERN
Cc1nc(C=O)c(C#N)o1	238513784	573781581	/nfs/dbraw/zinc/78/15/81/573781581.db2.gz	DFPAHCNDQATDCO-UHFFFAOYSA-N	0	0	136.110	0.667	10	30		ACEERN
Cc1c(C#N)cnc2[nH]nc(N)c12	259570341	573781600	/nfs/dbraw/zinc/78/16/00/573781600.db2.gz	DDNFMWQDJVAVFA-UHFFFAOYSA-N	0	0	173.179	0.720	10	30		ACEERN
CCN(N)CCC#N	87100812	573781708	/nfs/dbraw/zinc/78/17/08/573781708.db2.gz	AQLUXPMXABKXKY-UHFFFAOYSA-N	0	0	113.164	0.096	10	30		ACEERN
CC(=O)C=C(C)N[C@H](C)CO	100220081	573781847	/nfs/dbraw/zinc/78/18/47/573781847.db2.gz	HGIRQUORUZWLDJ-FXXDRWHHSA-N	0	0	157.213	0.450	10	30		ACEERN
C[C@H]1OC[C@@H]2OC=CC(=O)[C@@H]2O1	238503439	573781864	/nfs/dbraw/zinc/78/18/64/573781864.db2.gz	TWEBRFXVVVEECR-GEVIPFJHSA-N	0	0	170.164	0.229	10	30		ACEERN
C[C@H]1O[C@@H](OC=O)C=CC1=O	238503721	573783048	/nfs/dbraw/zinc/78/30/48/573783048.db2.gz	ZPDVKJBIJICNKM-IYSWYEEDSA-N	0	0	156.137	0.030	10	30		ACEERN
C[C@H](C#N)[C@@H]1NCCc2nnccc21	259620092	573783101	/nfs/dbraw/zinc/78/31/01/573783101.db2.gz	GUIPDUIISHVDCJ-XCBNKYQSSA-N	0	0	188.234	0.823	10	30		ACEERN
CC(=O)ON=CNc1ccccn1	238110662	573783186	/nfs/dbraw/zinc/78/31/86/573783186.db2.gz	MRVCRXDNWSCMTD-UHFFFAOYSA-N	0	0	179.179	1.000	10	30		ACEERN
C=C(C)COCC[NH2+]C/C=C\C(=O)[O-]	308431094	573783210	/nfs/dbraw/zinc/78/32/10/573783210.db2.gz	CZMRDDIPQXFXHZ-ARJAWSKDSA-N	0	0	199.250	0.810	10	30		ACEERN
Cc1c2c([n-]c(=O)c1C#N)[NH2+]CC2	259570311	573783243	/nfs/dbraw/zinc/78/32/43/573783243.db2.gz	DDFBXZSSJALYPQ-UHFFFAOYSA-N	0	0	175.191	0.935	10	30		ACEERN
C=C[C@@H]1C[C@]12COC(=O)N2	238110830	573783249	/nfs/dbraw/zinc/78/32/49/573783249.db2.gz	ODONFSCHCTVBNT-VDTYLAMSSA-N	0	0	139.154	0.671	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCC[C@@H](C=O)C1	87119540	573783366	/nfs/dbraw/zinc/78/33/66/573783366.db2.gz	LUILRGFDLDMNAI-HTQZYQBOSA-N	0	0	190.264	0.789	10	30		ACEERN
C=CCCC(=O)C[S@](C)=O	238503815	573783631	/nfs/dbraw/zinc/78/36/31/573783631.db2.gz	UEATZVRZRVNNDZ-JTQLQIEISA-N	0	0	160.238	0.900	10	30		ACEERN
C=C(CO)CC(C)(C)CO	238111830	573783690	/nfs/dbraw/zinc/78/36/90/573783690.db2.gz	NVNJQYLYBVHGTC-UHFFFAOYSA-N	0	0	144.214	0.944	10	30		ACEERN
C[C@@]1(O)CC[C@](C)(C=O)OC1	238502810	573783719	/nfs/dbraw/zinc/78/37/19/573783719.db2.gz	NGJHPHGCCYPHHP-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
C=C[C@@H]1C[C@@]12COC(=O)N2	238110067	573783805	/nfs/dbraw/zinc/78/38/05/573783805.db2.gz	ODONFSCHCTVBNT-IYSWYEEDSA-N	0	0	139.154	0.671	10	30		ACEERN
CN(C)C(=O)c1ccc(C=NN)[nH]1	308432355	573783013	/nfs/dbraw/zinc/78/30/13/573783013.db2.gz	UJKLZOKVUWUFTR-UHFFFAOYSA-N	0	0	180.211	0.009	10	30		ACEERN
CC(CO)(CO)Cn1cccc1C#N	308742257	573783015	/nfs/dbraw/zinc/78/30/15/573783015.db2.gz	PMKCRRRFEIXMGS-UHFFFAOYSA-N	0	0	194.234	0.351	10	30		ACEERN
Cc1[nH]nc2c1[C@@H](C)[C@@H](C#N)C(=O)N2	238518077	573787016	/nfs/dbraw/zinc/78/70/16/573787016.db2.gz	XFFZVRTXUHGTIC-UJURSFKZSA-N	0	0	190.206	0.914	10	30		ACEERN
C=C[C@@H]1C[C@@H]2C=CC(=O)N2C1=O	238114620	573787023	/nfs/dbraw/zinc/78/70/23/573787023.db2.gz	ONWIPALZJHLCQM-RQJHMYQMSA-N	0	0	163.176	0.486	10	30		ACEERN
CCO[C@@]1(CC=O)CCOC1	258426009	573786370	/nfs/dbraw/zinc/78/63/70/573786370.db2.gz	CIVTYFFEVPHTSY-QMMMGPOBSA-N	0	0	158.197	0.771	10	30		ACEERN
CN(CC=O)CCc1cccnc1	258947318	573786620	/nfs/dbraw/zinc/78/66/20/573786620.db2.gz	ULGHKNAOMDMERO-UHFFFAOYSA-N	0	0	178.235	0.755	10	30		ACEERN
CC(=O)/C=C/CC1CC(=O)NC(=O)C1	238114418	573786784	/nfs/dbraw/zinc/78/67/84/573786784.db2.gz	KXENFTRWWNPIEB-NSCUHMNNSA-N	0	0	195.218	0.575	10	30		ACEERN
C=C[C@@H](CC(C)=O)NC(C)=O	238113642	573786796	/nfs/dbraw/zinc/78/67/96/573786796.db2.gz	BNUBSTBLRYIBKT-QMMMGPOBSA-N	0	0	155.197	0.656	10	30		ACEERN
CC(=O)C(CO)=C(C)C	238115028	573786968	/nfs/dbraw/zinc/78/69/68/573786968.db2.gz	KCGJYHHADXPLLV-UHFFFAOYSA-N	0	0	128.171	0.904	10	30		ACEERN
C=C[C@@H](CO)NCc1cnc(C)o1	717557011	573792110	/nfs/dbraw/zinc/79/21/10/573792110.db2.gz	UBVVCVWCFXPZDI-QMMMGPOBSA-N	0	0	182.223	0.620	10	30		ACEERN
CN1CC([C@H](F)C=O)C1	257874177	573792115	/nfs/dbraw/zinc/79/21/15/573792115.db2.gz	YUEGPMBCVFCRDS-ZCFIWIBFSA-N	0	0	131.150	0.085	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H](C)OCC	308433349	573792203	/nfs/dbraw/zinc/79/22/03/573792203.db2.gz	UWWHECGAZCJNEH-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
CC(=O)Nc1nc(N=[N+]=[N-])cc(=O)[nH]1	238102625	573792338	/nfs/dbraw/zinc/79/23/38/573792338.db2.gz	TVUDCASQVBSNMF-UHFFFAOYSA-N	0	0	194.154	0.670	10	30		ACEERN
C=C1C=CC(=O)[C@@H](OC(C)=O)O1	238102922	573792354	/nfs/dbraw/zinc/79/23/54/573792354.db2.gz	YAKVMYOVNASHRW-MRVPVSSYSA-N	0	0	168.148	0.545	10	30		ACEERN
CCCN[C@@H](C#N)C(=O)OC	84180692	573792375	/nfs/dbraw/zinc/79/23/75/573792375.db2.gz	NXAUQMBWROKLIP-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
N#Cc1ccc(CO)c2[nH]cnc12	306713692	573792474	/nfs/dbraw/zinc/79/24/74/573792474.db2.gz	CYWOXFDZDZELFQ-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
COC(=O)[C@@H](C#N)NCC(F)(F)F	84180997	573792551	/nfs/dbraw/zinc/79/25/51/573792551.db2.gz	KMYZQYMBLLMVCF-SCSAIBSYSA-N	0	0	196.128	0.203	10	30		ACEERN
CN1[C@@H](C2CCC2)CC(=O)N1CC=O	257878279	573792910	/nfs/dbraw/zinc/79/29/10/573792910.db2.gz	UZFKJZDESHAKFV-SECBINFHSA-N	0	0	196.250	0.433	10	30		ACEERN
CC(=O)Nc1nccc(/C=N/O)n1	238103696	573794104	/nfs/dbraw/zinc/79/41/04/573794104.db2.gz	FTAFYYNGXLLSKJ-RUDMXATFSA-N	0	0	180.167	0.243	10	30		ACEERN
CC#CCON=C(N)[C@@H](C)OCC	308441476	573793450	/nfs/dbraw/zinc/79/34/50/573793450.db2.gz	ZACPDCBZECMTQQ-MRVPVSSYSA-N	0	0	184.239	0.724	10	30		ACEERN
CC(=O)O[C@H]1OCC(=O)C=C1C	238103073	573793479	/nfs/dbraw/zinc/79/34/79/573793479.db2.gz	ZDISOGSTTAGTTR-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
COC(=O)[C@@H](C#N)NC(C)C	84180699	573793486	/nfs/dbraw/zinc/79/34/86/573793486.db2.gz	INTSSAWLJCEAOQ-ZCFIWIBFSA-N	0	0	156.185	0.050	10	30		ACEERN
CCNC(=S)N/N=C(\C)C(C)=O	100327565	573793521	/nfs/dbraw/zinc/79/35/21/573793521.db2.gz	AFGANAAYQYEXPR-WEVVVXLNSA-N	0	0	187.268	0.435	10	30		ACEERN
C=C(C)C[C@](C)(O)C(=O)CO	238104905	573793548	/nfs/dbraw/zinc/79/35/48/573793548.db2.gz	MYQHDSIKKMJWGU-QMMMGPOBSA-N	0	0	158.197	0.265	10	30		ACEERN
CC(=O)Oc1ccccc1C#CCO	238119438	573793574	/nfs/dbraw/zinc/79/35/74/573793574.db2.gz	WVZNRZBSDKARQT-UHFFFAOYSA-N	0	0	190.198	0.956	10	30		ACEERN
CC[C@@H](C)C(=O)[C@H](C#N)C(=O)NC	393589993	573793614	/nfs/dbraw/zinc/79/36/14/573793614.db2.gz	LOEPIGIKJCWUKF-RQJHMYQMSA-N	0	0	182.223	0.487	10	30		ACEERN
Cc1ncc(C(=O)NCCC#N)cn1	259569219	573793616	/nfs/dbraw/zinc/79/36/16/573793616.db2.gz	DBNQAEAOAZFZTL-UHFFFAOYSA-N	0	0	190.206	0.429	10	30		ACEERN
CC(C)(CO)[C@@H](O)C/C=N/O	238119755	573793624	/nfs/dbraw/zinc/79/36/24/573793624.db2.gz	QYRWVGYZSSWXEE-VWOAIRDFSA-N	0	0	161.201	0.216	10	30		ACEERN
CC(C)(C)N1C(=O)COC[C@@H]1C#N	259187984	573793698	/nfs/dbraw/zinc/79/36/98/573793698.db2.gz	DTZHVHQIUGYMTM-ZETCQYMHSA-N	0	0	182.223	0.536	10	30		ACEERN
N#Cc1cc(CO)c2[nH]cnc2c1	306718990	573793731	/nfs/dbraw/zinc/79/37/31/573793731.db2.gz	JKSYTSNWYLVXKH-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
CC(=O)O[C@@H]1C=C(C)C(=O)CO1	238103043	573793739	/nfs/dbraw/zinc/79/37/39/573793739.db2.gz	MWAHLFSFGNNYCR-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
COC(OC)[C@H](O)C(C)(C)C=O	238351211	573794060	/nfs/dbraw/zinc/79/40/60/573794060.db2.gz	QRCQULBURGWQDD-LURJTMIESA-N	0	0	176.212	0.191	10	30		ACEERN
CCN(CC#N)C[C@H](C)C(=O)OC	393563030	573798951	/nfs/dbraw/zinc/79/89/51/573798951.db2.gz	IWFGKGVSDXWEDU-QMMMGPOBSA-N	0	0	184.239	0.641	10	30		ACEERN
CC(=O)SCC(=O)NCS	238126016	573799051	/nfs/dbraw/zinc/79/90/51/573799051.db2.gz	UOZQGIOCOVNYKW-UHFFFAOYSA-N	0	0	179.266	0.270	10	30		ACEERN
CC[C@@H]1CN(CC#N)C(=O)N1	259190822	573799160	/nfs/dbraw/zinc/79/91/60/573799160.db2.gz	APMUQZKXEJWTBB-ZCFIWIBFSA-N	0	0	153.185	0.314	10	30		ACEERN
CCNC(=S)NN=Cc1cc[nH]c1	308443006	573799175	/nfs/dbraw/zinc/79/91/75/573799175.db2.gz	ZVHSJQFGOSTQHX-UHFFFAOYSA-N	0	0	196.279	0.833	10	30		ACEERN
CC[C@H]1CN(CC#N)C(=O)N1	259190819	573799216	/nfs/dbraw/zinc/79/92/16/573799216.db2.gz	APMUQZKXEJWTBB-LURJTMIESA-N	0	0	153.185	0.314	10	30		ACEERN
C=C[C@@H]1CCc2nc[nH]c(=O)c21	118469792	573799439	/nfs/dbraw/zinc/79/94/39/573799439.db2.gz	VMMDSUGFHNYXQL-ZCFIWIBFSA-N	0	0	162.192	0.986	10	30		ACEERN
C[Si](C)(C)C#CCOCC#CCO	238514157	573800444	/nfs/dbraw/zinc/80/04/44/573800444.db2.gz	SSYFJISQKOOZIF-UHFFFAOYSA-N	0	0	196.322	0.880	10	30		ACEERN
CCCCNC(=O)[C@H](C)NCCC#N	308731942	573799672	/nfs/dbraw/zinc/79/96/72/573799672.db2.gz	JXHHTEGVJCTPCG-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
CC(C)(C=O)COS(C)(=O)=O	238126788	573799684	/nfs/dbraw/zinc/79/96/84/573799684.db2.gz	OYNOJNFUGIRAIO-UHFFFAOYSA-N	0	0	180.225	0.188	10	30		ACEERN
N#Cc1ccc(N2CCC(=O)N2)cc1	258128657	573799690	/nfs/dbraw/zinc/79/96/90/573799690.db2.gz	RGJNDCGKVVCZBE-UHFFFAOYSA-N	0	0	187.202	0.800	10	30		ACEERN
CN(CCCC#N)C(=O)[C@@H]1CCOC1	259571853	573799809	/nfs/dbraw/zinc/79/98/09/573799809.db2.gz	WNAQSZSUWDQBOD-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CC(C)=C1C(=O)S[C@H]2[C@H](N)C(=O)N12	238124839	573799822	/nfs/dbraw/zinc/79/98/22/573799822.db2.gz	PSFVIJUUOFSSCE-FBCQKBJTSA-N	0	0	198.247	0.049	10	30		ACEERN
C#C[C@H](N[C@H](C#N)CC)[C@H]1CCOC1	308732438	573799839	/nfs/dbraw/zinc/79/98/39/573799839.db2.gz	JYYLOLXKZHHSCH-DCAQKATOSA-N	0	0	192.262	0.916	10	30		ACEERN
CC(C)=C1C(=O)S[C@@H]2[C@H](N)C(=O)N12	238124978	573799947	/nfs/dbraw/zinc/79/99/47/573799947.db2.gz	PSFVIJUUOFSSCE-CLZZGJSISA-N	0	0	198.247	0.049	10	30		ACEERN
CO[C@@H]1[C@H](C)[C@@H]1C#N	259571939	573800056	/nfs/dbraw/zinc/80/00/56/573800056.db2.gz	JIWXNQXEMZILFB-NGJCXOISSA-N	0	0	111.144	0.791	10	30		ACEERN
CCCn1cc(C=NNC(N)=[NH2+])cn1	308438620	573800295	/nfs/dbraw/zinc/80/02/95/573800295.db2.gz	UFXDAPONOLKWMS-UHFFFAOYSA-N	0	0	194.242	0.110	10	30		ACEERN
CO[C@H]1[C@H](C#N)[C@H]1C	259571934	573800382	/nfs/dbraw/zinc/80/03/82/573800382.db2.gz	JIWXNQXEMZILFB-HSUXUTPPSA-N	0	0	111.144	0.791	10	30		ACEERN
O=CCc1noc(-c2ccccn2)n1	258130648	573800391	/nfs/dbraw/zinc/80/03/91/573800391.db2.gz	UREZZVXWVRONMT-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
C#C[C@H](N[C@@H](C#N)CC)[C@@H]1CCOC1	308732439	573800817	/nfs/dbraw/zinc/80/08/17/573800817.db2.gz	JYYLOLXKZHHSCH-MXWKQRLJSA-N	0	0	192.262	0.916	10	30		ACEERN
CN(CCCC#N)C(=O)[C@H]1CCOC1	259571858	573800859	/nfs/dbraw/zinc/80/08/59/573800859.db2.gz	WNAQSZSUWDQBOD-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
N#CC[C@H]1COCC1=O	84233500	573800887	/nfs/dbraw/zinc/80/08/87/573800887.db2.gz	RBRKYDUZENCKEA-YFKPBYRVSA-N	0	0	125.127	0.116	10	30		ACEERN
CC1(C)C[C@@H]1CNC(=O)C#CC[NH3+]	717557284	573800959	/nfs/dbraw/zinc/80/09/59/573800959.db2.gz	UXOQGCOVCIKFFC-MRVPVSSYSA-N	0	0	180.251	0.111	10	30		ACEERN
CC(CO)(CO)C[C@]1(C#N)CCCN1	308745291	573801026	/nfs/dbraw/zinc/80/10/26/573801026.db2.gz	QYOMTPASELADEQ-JTQLQIEISA-N	0	0	198.266	0.013	10	30		ACEERN
CC[C@@](C)(O)CNC(=O)CCC=O	393563649	573801120	/nfs/dbraw/zinc/80/11/20/573801120.db2.gz	LJKLOJKAAWXRNK-SECBINFHSA-N	0	0	187.239	0.243	10	30		ACEERN
C#C[C@H](N[C@@H](C#N)CC)[C@H]1CCOC1	308732437	573801121	/nfs/dbraw/zinc/80/11/21/573801121.db2.gz	JYYLOLXKZHHSCH-AXFHLTTASA-N	0	0	192.262	0.916	10	30		ACEERN
CC1(C)C[C@H]1CNC(=O)C#CC[NH3+]	717557285	573801162	/nfs/dbraw/zinc/80/11/62/573801162.db2.gz	UXOQGCOVCIKFFC-QMMMGPOBSA-N	0	0	180.251	0.111	10	30		ACEERN
N#CCNC[C@@H]1CCC[C@@H]1O	84237635	573801393	/nfs/dbraw/zinc/80/13/93/573801393.db2.gz	VMNYGUUROCLWON-YUMQZZPRSA-N	0	0	154.213	0.261	10	30		ACEERN
N#Cc1cc(CCON)c(O)cc1O	258128787	573801579	/nfs/dbraw/zinc/80/15/79/573801579.db2.gz	RHVDTGCHTLYXDN-UHFFFAOYSA-N	0	0	194.190	0.402	10	30		ACEERN
C=CCN(CC=C)C(=O)CNOC	308443461	573802839	/nfs/dbraw/zinc/80/28/39/573802839.db2.gz	AANNYMFZZLLJHR-UHFFFAOYSA-N	0	0	184.239	0.338	10	30		ACEERN
O=C1C=C(NCCCO)CCC1	223542484	573802168	/nfs/dbraw/zinc/80/21/68/573802168.db2.gz	DUTPRFLISDLCTE-UHFFFAOYSA-N	0	0	169.224	0.595	10	30		ACEERN
C#CCCC(=O)NC[C@H](C)COC	308438957	573802179	/nfs/dbraw/zinc/80/21/79/573802179.db2.gz	XYIJOKLEPDVUSQ-VIFPVBQESA-N	0	0	183.251	0.799	10	30		ACEERN
C=C(C)C(=O)[C@H](C)NC(C)=O	224680307	573802276	/nfs/dbraw/zinc/80/22/76/573802276.db2.gz	DMAAMGHCFQGTPA-LURJTMIESA-N	0	0	155.197	0.656	10	30		ACEERN
C[C@H](C#N)CN1C(=O)C[C@@H](C)C1=O	108665045	573802436	/nfs/dbraw/zinc/80/24/36/573802436.db2.gz	ZXWVSAXRRRMQPX-RNFRBKRXSA-N	0	0	180.207	0.541	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C\CC	308438220	573802486	/nfs/dbraw/zinc/80/24/86/573802486.db2.gz	XSTDEGJURINPRT-WAYWQWQTSA-N	0	0	176.219	0.938	10	30		ACEERN
CCc1ncc(CO)c(C=NO)c1O	308438884	573802494	/nfs/dbraw/zinc/80/24/94/573802494.db2.gz	AVPTZVMYGXKZSJ-UHFFFAOYSA-N	0	0	196.206	0.650	10	30		ACEERN
C#C[C@@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)C#C	308438840	573802761	/nfs/dbraw/zinc/80/27/61/573802761.db2.gz	AJYFSJWLZGAVMP-PZWNZHSQSA-N	0	0	194.274	0.883	10	30		ACEERN
CC(=O)C#CC(C)(C)OC(C)=O	238131227	573802941	/nfs/dbraw/zinc/80/29/41/573802941.db2.gz	JYRVOSRLZACQOR-UHFFFAOYSA-N	0	0	168.192	0.921	10	30		ACEERN
O=C(CS)NC[C@H]1CCC[C@H]1O	84239507	573803794	/nfs/dbraw/zinc/80/37/94/573803794.db2.gz	FZEQBZAQBDQXDH-RNFRBKRXSA-N	0	0	189.280	0.193	10	30		ACEERN
CCc1ccc(N(C)CC#N)nn1	259191783	573803062	/nfs/dbraw/zinc/80/30/62/573803062.db2.gz	HOQJMDAYDYAYSG-UHFFFAOYSA-N	0	0	176.223	0.999	10	30		ACEERN
Cc1ccc(N/C(N)=N/O)c(C)n1	87152496	573803200	/nfs/dbraw/zinc/80/32/00/573803200.db2.gz	PTEGRDQGWSBFEJ-UHFFFAOYSA-N	0	0	180.211	0.814	10	30		ACEERN
N#CCC[C@@H]1COCC[C@@H]1O	259572031	573803208	/nfs/dbraw/zinc/80/32/08/573803208.db2.gz	JKGKTEMCKSRDAA-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
CCn1ncc(Cl)c1[C@@H](O)C=O	122731353	573803295	/nfs/dbraw/zinc/80/32/95/573803295.db2.gz	JCMSWPDBVZGJEN-LURJTMIESA-N	0	0	188.614	0.789	10	30		ACEERN
N#CCNC[C@H]1CCC[C@H]1O	84237629	573803306	/nfs/dbraw/zinc/80/33/06/573803306.db2.gz	VMNYGUUROCLWON-HTQZYQBOSA-N	0	0	154.213	0.261	10	30		ACEERN
O=C(CS)NC[C@@H]1CCC[C@H]1O	84239510	573803359	/nfs/dbraw/zinc/80/33/59/573803359.db2.gz	FZEQBZAQBDQXDH-NKWVEPMBSA-N	0	0	189.280	0.193	10	30		ACEERN
C#C[C@H](N)c1ccnc(C)n1	125151037	573803408	/nfs/dbraw/zinc/80/34/08/573803408.db2.gz	SPRRHOCUSKLENL-ZETCQYMHSA-N	0	0	147.181	0.418	10	30		ACEERN
CCn1nc(C)cc1C/C(N)=N/O	84244877	573803468	/nfs/dbraw/zinc/80/34/68/573803468.db2.gz	RSPVWGGMKKCSJQ-UHFFFAOYSA-N	0	0	182.227	0.500	10	30		ACEERN
C=C(C[C@@H](C)CO)C(=O)OC	238351529	573803519	/nfs/dbraw/zinc/80/35/19/573803519.db2.gz	QJIKDBCHOQITNY-ZCFIWIBFSA-N	0	0	158.197	0.734	10	30		ACEERN
COC(=O)[C@@H](CC(C)C)NCC#N	43435542	573803542	/nfs/dbraw/zinc/80/35/42/573803542.db2.gz	LTSDBCHPBHRKDO-MRVPVSSYSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cnco1	259570930	573802912	/nfs/dbraw/zinc/80/29/12/573802912.db2.gz	DHDPPUHLXMMVSI-ZCFIWIBFSA-N	0	0	179.179	0.659	10	30		ACEERN
C#Cc1cc(N)c(=O)[nH]c1C	209741507	573805815	/nfs/dbraw/zinc/80/58/15/573805815.db2.gz	ZTQJFJFVQZMCNS-UHFFFAOYSA-N	0	0	148.165	0.247	10	30		ACEERN
CCC(CC)N1CCNC[C@H]1C#N	87158290	573805825	/nfs/dbraw/zinc/80/58/25/573805825.db2.gz	VHFUGQBFWDZFGU-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
C#Cc1cnc(N)c(O)c1C	209747225	573806745	/nfs/dbraw/zinc/80/67/45/573806745.db2.gz	CTZCARFYGUPLDB-UHFFFAOYSA-N	0	0	148.165	0.659	10	30		ACEERN
COC(C)(C)CC=NN[C@@H](C)CO	308439005	573805897	/nfs/dbraw/zinc/80/58/97/573805897.db2.gz	YARBZGVUPPZCQL-QMMMGPOBSA-N	0	0	188.271	0.758	10	30		ACEERN
Cn1nnnc1-c1ccc(CC#N)cc1	214968864	573806157	/nfs/dbraw/zinc/80/61/57/573806157.db2.gz	PTDWLQJVZJRKDN-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
C#C[C@@](C)(O)C(C)(C)CO	238125049	573806322	/nfs/dbraw/zinc/80/63/22/573806322.db2.gz	CWJNMTWIUIKKKL-MRVPVSSYSA-N	0	0	142.198	0.389	10	30		ACEERN
N#C[C@H]1CNC(=O)N2CCSC[C@H]12	259570840	573806336	/nfs/dbraw/zinc/80/63/36/573806336.db2.gz	JGSUZRZVYXIJHN-NKWVEPMBSA-N	0	0	197.263	0.267	10	30		ACEERN
CC/C=C\C(=O)N(CC#N)CC#N	308438994	573806340	/nfs/dbraw/zinc/80/63/40/573806340.db2.gz	YAEHQFOBGHEBKK-ARJAWSKDSA-N	0	0	177.207	0.828	10	30		ACEERN
C[Si](C)(C)C#C[C@H]1O[C@H]1C=O	238516708	573806355	/nfs/dbraw/zinc/80/63/55/573806355.db2.gz	ARWCJISVAQQTSD-SFYZADRCSA-N	0	0	168.268	0.834	10	30		ACEERN
O=CCNC(=O)Nc1ccccc1O	258132028	573806372	/nfs/dbraw/zinc/80/63/72/573806372.db2.gz	LXGGVSMSJHHQML-UHFFFAOYSA-N	0	0	194.190	0.713	10	30		ACEERN
CCc1cc(CC=O)n(C)n1	84263883	573806541	/nfs/dbraw/zinc/80/65/41/573806541.db2.gz	MAQCJQXQPHFQPG-UHFFFAOYSA-N	0	0	152.197	0.724	10	30		ACEERN
N#CCC[C@H]1COCC[C@H]1O	259572028	573806552	/nfs/dbraw/zinc/80/65/52/573806552.db2.gz	JKGKTEMCKSRDAA-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
C#Cc1cncc(CO)c1C	209745145	573806617	/nfs/dbraw/zinc/80/66/17/573806617.db2.gz	HJXRXVXTWXYPAF-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=C[C@@H]1C(=O)C[C@H]2OC(=O)C[C@@H]12	238128309	573806658	/nfs/dbraw/zinc/80/66/58/573806658.db2.gz	VRJBVXFWFHROJF-VMHSAVOQSA-N	0	0	166.176	0.693	10	30		ACEERN
C#Cc1ccnc(CO)c1C	209743802	573806684	/nfs/dbraw/zinc/80/66/84/573806684.db2.gz	KVFVEWDAGZHAPT-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C#Cc1cc[nH]c(=O)c1C	209743937	573810199	/nfs/dbraw/zinc/81/01/99/573810199.db2.gz	REMQXOHWHAUKHF-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
CC=C1CCC(C=O)=C1O	238122006	573809247	/nfs/dbraw/zinc/80/92/47/573809247.db2.gz	GIHTZXNGTASTHK-NKWVEPMBSA-N	0	0	138.166	0.967	10	30		ACEERN
C#C[C@](C)(O)C(C)(C)CO	238121096	573809345	/nfs/dbraw/zinc/80/93/45/573809345.db2.gz	CWJNMTWIUIKKKL-QMMMGPOBSA-N	0	0	142.198	0.389	10	30		ACEERN
C#Cc1ccnc(N)c1C	209743887	573809432	/nfs/dbraw/zinc/80/94/32/573809432.db2.gz	PQFCNDVQVAFPMQ-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
CCC[S@@](=O)CC#N	84262004	573809603	/nfs/dbraw/zinc/80/96/03/573809603.db2.gz	IQSJMNJJKRSKGP-QMMMGPOBSA-N	0	0	131.200	0.669	10	30		ACEERN
O=CC1(c2ccccn2)COC1	258955270	573809636	/nfs/dbraw/zinc/80/96/36/573809636.db2.gz	ZGWJZLQAVWJFFF-UHFFFAOYSA-N	0	0	163.176	0.549	10	30		ACEERN
C#Cc1[nH]ccc(=O)c1C	209747314	573809660	/nfs/dbraw/zinc/80/96/60/573809660.db2.gz	SBGWWQBHOCNIMR-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
OCC#CCc1ccc(O)cc1	258136409	573809723	/nfs/dbraw/zinc/80/97/23/573809723.db2.gz	JIKGZPWEOXEZHE-UHFFFAOYSA-N	0	0	162.188	0.930	10	30		ACEERN
CC(=O)C[C@@](C)(O)CC#N	238122338	573809734	/nfs/dbraw/zinc/80/97/34/573809734.db2.gz	WGQPCQUBTHDNDK-ZETCQYMHSA-N	0	0	141.170	0.630	10	30		ACEERN
CCC(CC)[C@H](O)C=O	87158909	573809787	/nfs/dbraw/zinc/80/97/87/573809787.db2.gz	HNGUYGJQAYLOFE-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
Cc1cc(CCC=O)n(C)n1	84267954	573809850	/nfs/dbraw/zinc/80/98/50/573809850.db2.gz	HZGWGYWUSIRKDO-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
CC(=O)CCC[C@H](O)[C@@H]1O[C@@H]1C	238510395	573809856	/nfs/dbraw/zinc/80/98/56/573809856.db2.gz	BSUWIYVYQHXQPI-HRDYMLBCSA-N	0	0	172.224	0.894	10	30		ACEERN
C#Cc1ccc(=O)[nH]c1C	209743340	573809879	/nfs/dbraw/zinc/80/98/79/573809879.db2.gz	BOGQTGJFJREJNE-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
C#Cc1nccc(CO)c1C	209745020	573810114	/nfs/dbraw/zinc/81/01/14/573810114.db2.gz	CFDZRNFJULMVOD-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=C[C@H]1CCOCC1=O	238121721	573810124	/nfs/dbraw/zinc/81/01/24/573810124.db2.gz	KWWNTAWZZPDZLI-LURJTMIESA-N	0	0	126.155	0.778	10	30		ACEERN
Cn1cc(C=Nn2cccc2)nn1	388334341	573812483	/nfs/dbraw/zinc/81/24/83/573812483.db2.gz	GPYJMQXVQOCVFH-UHFFFAOYSA-N	0	0	175.195	0.499	10	30		ACEERN
CC(=O)C[C@@]1(C)OCC[C@@H]1C=O	238123415	573812488	/nfs/dbraw/zinc/81/24/88/573812488.db2.gz	GAOTVAWZAVGUBA-RKDXNWHRSA-N	0	0	170.208	0.960	10	30		ACEERN
C=C(C)[C@@H]1CCC(=O)O[C@@H]1O	238121224	573811653	/nfs/dbraw/zinc/81/16/53/573811653.db2.gz	VXOOVNNXGBXMOB-XPUUQOCRSA-N	0	0	156.181	0.834	10	30		ACEERN
C[C@@](O)(C=O)Cc1cccc(O)c1	87180044	573811663	/nfs/dbraw/zinc/81/16/63/573811663.db2.gz	WGZBHQHZALLCDZ-JTQLQIEISA-N	0	0	180.203	0.885	10	30		ACEERN
O=C1NCCCN1N=CC1(F)CC1	388333495	573811707	/nfs/dbraw/zinc/81/17/07/573811707.db2.gz	GHRMNMLULLEEJE-UHFFFAOYSA-N	0	0	185.202	0.890	10	30		ACEERN
C=CCOC(=O)NCC1(O)CCC1	131290108	573811762	/nfs/dbraw/zinc/81/17/62/573811762.db2.gz	NCNOLFZIPMRQHY-UHFFFAOYSA-N	0	0	185.223	0.814	10	30		ACEERN
C=C[C@H]1C[C@]12COC(=O)N2	238124067	573811847	/nfs/dbraw/zinc/81/18/47/573811847.db2.gz	ODONFSCHCTVBNT-FSPLSTOPSA-N	0	0	139.154	0.671	10	30		ACEERN
C=C(C)[C@@H]1CCC(=O)O[C@H]1O	238121253	573811938	/nfs/dbraw/zinc/81/19/38/573811938.db2.gz	VXOOVNNXGBXMOB-POYBYMJQSA-N	0	0	156.181	0.834	10	30		ACEERN
C[C@](O)(C=O)Cc1ccc(O)cc1	87180046	573812074	/nfs/dbraw/zinc/81/20/74/573812074.db2.gz	IKLPDBCWAWJPSR-SNVBAGLBSA-N	0	0	180.203	0.885	10	30		ACEERN
CN1CCN2C(=O)C[C@@H](CC#N)[C@H]2C1	259622759	573819546	/nfs/dbraw/zinc/81/95/46/573819546.db2.gz	HKGDENBBRROIDT-RKDXNWHRSA-N	0	0	193.250	0.063	10	30		ACEERN
C=CC[C@@H](NC(C)=O)C(C)=O	238137900	573819608	/nfs/dbraw/zinc/81/96/08/573819608.db2.gz	RBNJVDMJWBRGEZ-MRVPVSSYSA-N	0	0	155.197	0.656	10	30		ACEERN
CNC(=O)N1CCCC[C@H]1C#N	125188878	573818895	/nfs/dbraw/zinc/81/88/95/573818895.db2.gz	JDVILOSIDINVSP-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
N#Cc1cnnc(N2C[C@H]3C[C@H]3C2)c1	306929088	573819017	/nfs/dbraw/zinc/81/90/17/573819017.db2.gz	AJUHECHETRSGEC-DTORHVGOSA-N	0	0	186.218	0.804	10	30		ACEERN
CC(C)(C)C1=NNC(=O)[C@H]1C=O	238138982	573819055	/nfs/dbraw/zinc/81/90/55/573819055.db2.gz	MMWLRWPPJJIHQV-YFKPBYRVSA-N	0	0	168.196	0.333	10	30		ACEERN
CC(=O)OCC#CCCC=O	238138899	573819159	/nfs/dbraw/zinc/81/91/59/573819159.db2.gz	NVKWTXUAKKYJHL-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
C=C(CCO)[C@H]1CCCS1(=O)=O	258146691	573819305	/nfs/dbraw/zinc/81/93/05/573819305.db2.gz	KBYGCDNJZFIIJU-MRVPVSSYSA-N	0	0	190.264	0.502	10	30		ACEERN
C[C@H]1OCCC(=O)[C@@H]1CC#N	259622536	573819333	/nfs/dbraw/zinc/81/93/33/573819333.db2.gz	NRWCWIRJOMJFHN-RNFRBKRXSA-N	0	0	153.181	0.894	10	30		ACEERN
C=C(C)[C@@]1(O)CCC1=O	238135748	573819355	/nfs/dbraw/zinc/81/93/55/573819355.db2.gz	OYFWRFVQYJPOLR-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
CC(C)=CC(=O)C[C@@H]1CC(=O)N1	238134817	573819369	/nfs/dbraw/zinc/81/93/69/573819369.db2.gz	STUGSAGNCYOJRE-SSDOTTSWSA-N	0	0	167.208	0.800	10	30		ACEERN
CC(=O)OC1=C[C@@H]2CC=C2C1=O	238138424	573819375	/nfs/dbraw/zinc/81/93/75/573819375.db2.gz	XLKYUHUFTNSXFR-BQBZGAKWSA-N	0	0	164.160	0.818	10	30		ACEERN
Cc1nnc2c(C#N)cccn12	238523161	573819401	/nfs/dbraw/zinc/81/94/01/573819401.db2.gz	NQMMIINFZLPKGJ-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CNC(=O)N[C@H](C#N)C(C)C	125189600	573819500	/nfs/dbraw/zinc/81/95/00/573819500.db2.gz	BKGYQENPECVBHW-ZCFIWIBFSA-N	0	0	155.201	0.464	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)NC	125182881	573820666	/nfs/dbraw/zinc/82/06/66/573820666.db2.gz	ZTFKGYRAFNAMRU-ZETCQYMHSA-N	0	0	155.201	0.608	10	30		ACEERN
COCCc1ncc(CC=O)o1	258148246	573820670	/nfs/dbraw/zinc/82/06/70/573820670.db2.gz	QIPZPHLIDXLNJP-UHFFFAOYSA-N	0	0	169.180	0.605	10	30		ACEERN
CC[C@H](C#N)NCC1(O)CCC1	131196301	573820718	/nfs/dbraw/zinc/82/07/18/573820718.db2.gz	NTMXIJYDFUXSGY-MRVPVSSYSA-N	0	0	168.240	0.793	10	30		ACEERN
CN1CCN2C(=O)C[C@H](CC#N)[C@@H]2C1	259622757	573820721	/nfs/dbraw/zinc/82/07/21/573820721.db2.gz	HKGDENBBRROIDT-IUCAKERBSA-N	0	0	193.250	0.063	10	30		ACEERN
Cc1c(C#N)cncc1[C@H](O)CO	238523312	573820746	/nfs/dbraw/zinc/82/07/46/573820746.db2.gz	XTOSCPDEXDRLDA-SECBINFHSA-N	0	0	178.191	0.287	10	30		ACEERN
N#C[C@@H]1CN(Cc2ncco2)CCO1	259572611	573820843	/nfs/dbraw/zinc/82/08/43/573820843.db2.gz	ARYCFNPKHIRPLK-MRVPVSSYSA-N	0	0	193.206	0.399	10	30		ACEERN
C#C[C@@H](NC)c1ccnc(C)n1	125184687	573820965	/nfs/dbraw/zinc/82/09/65/573820965.db2.gz	WSNQLMZTUAQZFC-MRVPVSSYSA-N	0	0	161.208	0.679	10	30		ACEERN
C=C(CCO)[C@@H]1CCCS1(=O)=O	258146693	573821048	/nfs/dbraw/zinc/82/10/48/573821048.db2.gz	KBYGCDNJZFIIJU-QMMMGPOBSA-N	0	0	190.264	0.502	10	30		ACEERN
CNC(=O)N(C)[C@@H](C)C#N	125184650	573821069	/nfs/dbraw/zinc/82/10/69/573821069.db2.gz	HXZBKOGDGOETFH-YFKPBYRVSA-N	0	0	141.174	0.170	10	30		ACEERN
CNC(=O)N1CCC[C@H]1C#N	125188359	573821077	/nfs/dbraw/zinc/82/10/77/573821077.db2.gz	RABLDSJFCHHGSC-LURJTMIESA-N	0	0	153.185	0.314	10	30		ACEERN
O=CCCC(=O)NC[C@@H]1CCCO1	393592825	573821092	/nfs/dbraw/zinc/82/10/92/573821092.db2.gz	YNBAJLHLSDHPQV-QMMMGPOBSA-N	0	0	185.223	0.261	10	30		ACEERN
CN1CC(Nc2ncccc2C#N)C1	306931208	573821132	/nfs/dbraw/zinc/82/11/32/573821132.db2.gz	DJWYLWWKXWUDIV-UHFFFAOYSA-N	0	0	188.234	0.679	10	30		ACEERN
CNC(=O)N(C)[C@H](C)C#N	125184847	573821151	/nfs/dbraw/zinc/82/11/51/573821151.db2.gz	HXZBKOGDGOETFH-RXMQYKEDSA-N	0	0	141.174	0.170	10	30		ACEERN
C=CCN1CCC[C@@H](O)C1=O	259204620	573821193	/nfs/dbraw/zinc/82/11/93/573821193.db2.gz	CGHAJVGXKUPDHN-SSDOTTSWSA-N	0	0	155.197	0.156	10	30		ACEERN
CN1CCN2C(=O)C[C@H](CC#N)[C@H]2C1	259622754	573821237	/nfs/dbraw/zinc/82/12/37/573821237.db2.gz	HKGDENBBRROIDT-DTWKUNHWSA-N	0	0	193.250	0.063	10	30		ACEERN
C=CCOCCNCc1nncn1C	308447694	573821262	/nfs/dbraw/zinc/82/12/62/573821262.db2.gz	ACHPEZAEKNRAFA-UHFFFAOYSA-N	0	0	196.254	0.107	10	30		ACEERN
CNC(=O)Nc1c(C#N)cnn1C	125191429	573821272	/nfs/dbraw/zinc/82/12/72/573821272.db2.gz	YJIOULHRCRAPKJ-UHFFFAOYSA-N	0	0	179.183	0.043	10	30		ACEERN
CCCN(CC#N)C(=O)NC	125184435	573821340	/nfs/dbraw/zinc/82/13/40/573821340.db2.gz	QPVDZBAWHBAUNU-UHFFFAOYSA-N	0	0	155.201	0.561	10	30		ACEERN
COC(=O)c1c(F)ccnc1C#N	306936536	573822466	/nfs/dbraw/zinc/82/24/66/573822466.db2.gz	ICDBAZLVAUJYKX-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)c1ncnn1C	308756078	573822522	/nfs/dbraw/zinc/82/25/22/573822522.db2.gz	WKKDPPWSWSJSFF-JGVFFNPUSA-N	0	0	193.254	0.768	10	30		ACEERN
CNC(=O)N(CC#N)C(C)C	125190790	573822546	/nfs/dbraw/zinc/82/25/46/573822546.db2.gz	MYHLSGZIYUOJTI-UHFFFAOYSA-N	0	0	155.201	0.560	10	30		ACEERN
CC[C@@H](C#N)NC(=O)NC	125180889	573822575	/nfs/dbraw/zinc/82/25/75/573822575.db2.gz	UCJGDUJQHCRYFC-YFKPBYRVSA-N	0	0	141.174	0.218	10	30		ACEERN
CC[C@H](C#N)NC(=O)NC	125181170	573822596	/nfs/dbraw/zinc/82/25/96/573822596.db2.gz	UCJGDUJQHCRYFC-RXMQYKEDSA-N	0	0	141.174	0.218	10	30		ACEERN
Cc1cc(C#N)c(C)n1CCO	306933603	573822609	/nfs/dbraw/zinc/82/26/09/573822609.db2.gz	DPHRMIKJWMNJJV-UHFFFAOYSA-N	0	0	164.208	0.969	10	30		ACEERN
Cc1cccc(C[C@H](C#N)C(N)=O)n1	238523075	573822615	/nfs/dbraw/zinc/82/26/15/573822615.db2.gz	IFWUCCJHZHHFJF-MRVPVSSYSA-N	0	0	189.218	0.558	10	30		ACEERN
C[C@@H]1OCCC(=O)[C@H]1CC#N	259622530	573822641	/nfs/dbraw/zinc/82/26/41/573822641.db2.gz	NRWCWIRJOMJFHN-BQBZGAKWSA-N	0	0	153.181	0.894	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)NC	125183099	573822653	/nfs/dbraw/zinc/82/26/53/573822653.db2.gz	ZTFKGYRAFNAMRU-SSDOTTSWSA-N	0	0	155.201	0.608	10	30		ACEERN
CNC(=O)N1CCCC[C@@H]1C#N	125188556	573822663	/nfs/dbraw/zinc/82/26/63/573822663.db2.gz	JDVILOSIDINVSP-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
C=C(C)[C@H]1C=CNC([S-])=[NH+]1	238129836	573822687	/nfs/dbraw/zinc/82/26/87/573822687.db2.gz	PURWMUYDJDTHAI-ZCFIWIBFSA-N	0	0	154.238	0.923	10	30		ACEERN
Cn1cncc1-c1c[nH]c(C#N)n1	259622756	573822744	/nfs/dbraw/zinc/82/27/44/573822744.db2.gz	HXXJQIFUMJPPBD-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
C[C@H](Nc1nccnc1C#N)[C@@H](C)O	306938293	573822757	/nfs/dbraw/zinc/82/27/57/573822757.db2.gz	GKHAYEIHZMAXPZ-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1nccnc1C#N	306938294	573822769	/nfs/dbraw/zinc/82/27/69/573822769.db2.gz	GKHAYEIHZMAXPZ-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
C=C[C@](C)(O)C#C[C@@H](O)C(=C)C	238139646	573822770	/nfs/dbraw/zinc/82/27/70/573822770.db2.gz	TVULOIZEFCQAOU-ZJUUUORDSA-N	0	0	166.220	0.864	10	30		ACEERN
COC(=O)c1ccc(C#N)[n-]c1=O	306933577	573822800	/nfs/dbraw/zinc/82/28/00/573822800.db2.gz	GAUWIGWMNUTEKU-UHFFFAOYSA-N	0	0	178.147	0.445	10	30		ACEERN
C[C@H](C#N)NCC1(C)COC1	87197539	573822889	/nfs/dbraw/zinc/82/28/89/573822889.db2.gz	KRMRHCIWTNLTNJ-SSDOTTSWSA-N	0	0	154.213	0.525	10	30		ACEERN
C#CC[C@H](O)c1cnn(CC)c1	87198814	573822935	/nfs/dbraw/zinc/82/29/35/573822935.db2.gz	KWPWEOZNCZTNHI-VIFPVBQESA-N	0	0	164.208	0.960	10	30		ACEERN
Cc1[nH]nc(NCC(C)(C)O)c1C#N	306935067	573822994	/nfs/dbraw/zinc/82/29/94/573822994.db2.gz	FRZFUPFLMRBKPC-UHFFFAOYSA-N	0	0	194.238	0.773	10	30		ACEERN
C=C(C)NC(=O)NCC	145805597	573823174	/nfs/dbraw/zinc/82/31/74/573823174.db2.gz	QYLRDJONPHCVFF-UHFFFAOYSA-N	0	0	128.175	0.839	10	30		ACEERN
N#CCc1cnc2c(n1)CCOC2	259622828	573824348	/nfs/dbraw/zinc/82/43/48/573824348.db2.gz	HYHGHVLUXNJCKU-UHFFFAOYSA-N	0	0	175.191	0.615	10	30		ACEERN
CCC(CC)C(=O)C(C#N)C(N)=O	308444753	573824591	/nfs/dbraw/zinc/82/45/91/573824591.db2.gz	AVKDUDMAELBOPB-SSDOTTSWSA-N	0	0	182.223	0.617	10	30		ACEERN
COCC[C@H](C)C=O	84324888	573824611	/nfs/dbraw/zinc/82/46/11/573824611.db2.gz	MMHMXZCCWWPBJL-LURJTMIESA-N	0	0	116.160	0.858	10	30		ACEERN
C=C[C@@](C)(O)C#C[C@@H](O)C(=C)C	238139670	573824846	/nfs/dbraw/zinc/82/48/46/573824846.db2.gz	TVULOIZEFCQAOU-NXEZZACHSA-N	0	0	166.220	0.864	10	30		ACEERN
CC(C)=C1C(=O)C=C[C@@H]1O	238130571	573824870	/nfs/dbraw/zinc/82/48/70/573824870.db2.gz	JPCFSCVKTOKTHY-POYBYMJQSA-N	0	0	138.166	0.679	10	30		ACEERN
C#CCN1CNc2ncnc(Cl)c21	238526118	573824897	/nfs/dbraw/zinc/82/48/97/573824897.db2.gz	FXNDAZDGWMCRJN-UHFFFAOYSA-N	0	0	194.625	0.953	10	30		ACEERN
CC(=O)OC(C)(C)C#CCO	238131311	573824949	/nfs/dbraw/zinc/82/49/49/573824949.db2.gz	VHSZGNZSJXTGTE-UHFFFAOYSA-N	0	0	156.181	0.324	10	30		ACEERN
C=C(C)[C@H]1C(=O)C[C@@H]2CC(=O)N12	238129751	573824966	/nfs/dbraw/zinc/82/49/66/573824966.db2.gz	WZFQTTJBSKRNBC-MUWHJKNJSA-N	0	0	165.192	0.505	10	30		ACEERN
C#CCN(C)C(=O)Cc1ccon1	308445309	573824978	/nfs/dbraw/zinc/82/49/78/573824978.db2.gz	AYVFTSPUSFRGQA-UHFFFAOYSA-N	0	0	178.191	0.309	10	30		ACEERN
C=C(C)[C@@H]1O[C@H]1C(C)=O	238130305	573825982	/nfs/dbraw/zinc/82/59/82/573825982.db2.gz	XQMGLQVSELPJLM-BQBZGAKWSA-N	0	0	126.155	0.919	10	30		ACEERN
CC(C)C[C@H]1CO[C@H](C#N)CN1	87204573	573826025	/nfs/dbraw/zinc/82/60/25/573826025.db2.gz	AQIUKTUJWMZNRH-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
C=Nn1nnnc1N=[N+]=[N-]	238140355	573825256	/nfs/dbraw/zinc/82/52/56/573825256.db2.gz	JXKHHQDJUFWLKU-UHFFFAOYSA-N	0	0	138.094	0.079	10	30		ACEERN
C[C@H](C#N)N[C@H](C)Cn1ccnc1	43515464	573825328	/nfs/dbraw/zinc/82/53/28/573825328.db2.gz	WTOWOPNGOSRYJJ-RKDXNWHRSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@H](O)CC[C@]1(C#N)COCCC1=O	716805796	573825392	/nfs/dbraw/zinc/82/53/92/573825392.db2.gz	SCCZEJYZOYHALE-WPRPVWTQSA-N	0	0	197.234	0.647	10	30		ACEERN
C=C(C)[C@@H]1OC[C@H](CO)O1	238130164	573825512	/nfs/dbraw/zinc/82/55/12/573825512.db2.gz	YJRUKBFARVCIIU-NKWVEPMBSA-N	0	0	144.170	0.296	10	30		ACEERN
Cn1cnc(C#N)c1NCC#N	238524669	573825661	/nfs/dbraw/zinc/82/56/61/573825661.db2.gz	ZIMCHSFGYSUWPU-UHFFFAOYSA-N	0	0	161.168	0.227	10	30		ACEERN
O=CC#CC[C@H]1CCS(=O)(=O)C1	258149216	573825837	/nfs/dbraw/zinc/82/58/37/573825837.db2.gz	KFXOCYDRORXKRM-QMMMGPOBSA-N	0	0	186.232	0.014	10	30		ACEERN
CC(C)C[C@H]1CO[C@@H](C#N)CN1	87204586	573825848	/nfs/dbraw/zinc/82/58/48/573825848.db2.gz	AQIUKTUJWMZNRH-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
CC[C@@H]1CO[C@@H](C#N)CN1	87204508	573825930	/nfs/dbraw/zinc/82/59/30/573825930.db2.gz	PCGDCVVSNDRPLO-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
COCCn1cnnc1SCC#N	308444625	573825947	/nfs/dbraw/zinc/82/59/47/573825947.db2.gz	ATOIXPDKUKKBFJ-UHFFFAOYSA-N	0	0	198.251	0.540	10	30		ACEERN
O=C[C@H]1CCCS(=O)(=O)C1	84324943	573827589	/nfs/dbraw/zinc/82/75/89/573827589.db2.gz	BIEHGZVTPHXBPM-ZCFIWIBFSA-N	0	0	162.210	0.010	10	30		ACEERN
CC(C)(Cl)C#CCO	238131453	573827603	/nfs/dbraw/zinc/82/76/03/573827603.db2.gz	WJKJNIQOKYRSGG-UHFFFAOYSA-N	0	0	132.590	1.000	10	30		ACEERN
CC[C@@]1(C)CO[C@H](C#N)CN1	87204728	573827648	/nfs/dbraw/zinc/82/76/48/573827648.db2.gz	MPSPYPKQGQGPBE-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
COCC[C@@H](C)C=O	84324889	573826963	/nfs/dbraw/zinc/82/69/63/573826963.db2.gz	MMHMXZCCWWPBJL-ZCFIWIBFSA-N	0	0	116.160	0.858	10	30		ACEERN
C#CCONCC(=O)N[C@H](C)CC	308445350	573827010	/nfs/dbraw/zinc/82/70/10/573827010.db2.gz	AZJUZCMUJZFNLY-MRVPVSSYSA-N	0	0	184.239	0.056	10	30		ACEERN
CC[C@H](C=O)COC	84324926	573827079	/nfs/dbraw/zinc/82/70/79/573827079.db2.gz	INIMGASQGGJEKZ-ZCFIWIBFSA-N	0	0	116.160	0.858	10	30		ACEERN
C#CC[NH+](CCOCC)CCOCC	131395827	573827088	/nfs/dbraw/zinc/82/70/88/573827088.db2.gz	LDQUWPFFXIUQEA-UHFFFAOYSA-N	0	0	199.294	0.995	10	30		ACEERN
COC[C@@H](C)C(=O)OC[C@@H](C)C#N	308444570	573827113	/nfs/dbraw/zinc/82/71/13/573827113.db2.gz	ATAZHYKPYUUDFV-JGVFFNPUSA-N	0	0	185.223	0.972	10	30		ACEERN
COC[C@H](C)C(=O)OC[C@@H](C)C#N	308444580	573827121	/nfs/dbraw/zinc/82/71/21/573827121.db2.gz	ATAZHYKPYUUDFV-YUMQZZPRSA-N	0	0	185.223	0.972	10	30		ACEERN
N#C[C@@H]1CNC[C@@H](C2CC2)O1	87204709	573827131	/nfs/dbraw/zinc/82/71/31/573827131.db2.gz	FFKZCWDTEYZEOI-SFYZADRCSA-N	0	0	152.197	0.277	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)c1ncnn1C	308756089	573827306	/nfs/dbraw/zinc/82/73/06/573827306.db2.gz	WKKDPPWSWSJSFF-SFYZADRCSA-N	0	0	193.254	0.768	10	30		ACEERN
C[C@H](O)CC[C@@]1(C#N)COCCC1=O	716805795	573827330	/nfs/dbraw/zinc/82/73/30/573827330.db2.gz	SCCZEJYZOYHALE-WCBMZHEXSA-N	0	0	197.234	0.647	10	30		ACEERN
CCC(=O)C(C(=O)OC)=C1CCCN1	215415570	573827340	/nfs/dbraw/zinc/82/73/40/573827340.db2.gz	CJSAFUBCSDRHIC-CLFYSBASSA-N	0	0	197.234	0.776	10	30		ACEERN
CC[C@]1(C)CO[C@H](C#N)CN1	87204725	573827370	/nfs/dbraw/zinc/82/73/70/573827370.db2.gz	MPSPYPKQGQGPBE-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
N#C[C@@H]1CNCC2(CCCC2)O1	87204819	573827456	/nfs/dbraw/zinc/82/74/56/573827456.db2.gz	MSBNPSKDYNSRNL-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
CC(=O)OC(C)(C)C#C/C=C/CO	238131392	573827487	/nfs/dbraw/zinc/82/74/87/573827487.db2.gz	JMVNTRJOQDEMGK-GQCTYLIASA-N	0	0	182.219	0.880	10	30		ACEERN
CC[C@@H](C)NC(=O)CCN[C@@H](C)C#N	43515112	573827519	/nfs/dbraw/zinc/82/75/19/573827519.db2.gz	GAQWHCRMBYVQET-BDAKNGLRSA-N	0	0	197.282	0.793	10	30		ACEERN
CN(CC#N)Cn1nccc1[N+](=O)[O-]	725771211	573827524	/nfs/dbraw/zinc/82/75/24/573827524.db2.gz	BIAWVXZFQQMIHL-UHFFFAOYSA-N	0	0	195.182	0.204	10	30		ACEERN
CC[C@]1(C)CNC[C@@H](C#N)O1	87204784	573829508	/nfs/dbraw/zinc/82/95/08/573829508.db2.gz	NXFOFQSQVWEFJY-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
COCCCNN=C[C@H](C)COC	308451064	573829523	/nfs/dbraw/zinc/82/95/23/573829523.db2.gz	DNPPXFIKFXVYNX-VIFPVBQESA-N	0	0	188.271	0.881	10	30		ACEERN
C=C(C)[C@H]1COCC[C@@H]1O	238148953	573829546	/nfs/dbraw/zinc/82/95/46/573829546.db2.gz	MGOHRXPVYKHRSG-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
CC(C)C[C@@H]1CO[C@H](C#N)CN1	87204572	573829589	/nfs/dbraw/zinc/82/95/89/573829589.db2.gz	AQIUKTUJWMZNRH-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H](O)CC[C@]1(C#N)COCCC1=O	716805794	573829605	/nfs/dbraw/zinc/82/96/05/573829605.db2.gz	SCCZEJYZOYHALE-SCZZXKLOSA-N	0	0	197.234	0.647	10	30		ACEERN
NC1=CC(=O)c2c(N)cccc2C1=O	100860155	573829667	/nfs/dbraw/zinc/82/96/67/573829667.db2.gz	XINGAHNQDVHWHZ-UHFFFAOYSA-N	0	0	188.186	0.490	10	30		ACEERN
CC[C@]1(C)CNC[C@H](C#N)O1	87204778	573829749	/nfs/dbraw/zinc/82/97/49/573829749.db2.gz	NXFOFQSQVWEFJY-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C=C(C)[C@@H]([NH2+]C)[C@@H](C)S(C)(=O)=O	131416041	573829761	/nfs/dbraw/zinc/82/97/61/573829761.db2.gz	FYHIXZZGYGPNDX-HTQZYQBOSA-N	0	0	191.296	0.584	10	30		ACEERN
C[C@@]12CN=N[C@@]1(C#N)CNC2	238527796	573829797	/nfs/dbraw/zinc/82/97/97/573829797.db2.gz	SQLPWMUOYZBSDR-RQJHMYQMSA-N	0	0	150.185	0.324	10	30		ACEERN
N#C[C@@H]1CNC2(CCCC2)CO1	87204602	573829799	/nfs/dbraw/zinc/82/97/99/573829799.db2.gz	UEJURKCRLBSXMT-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
C#CCONC/C=C(\C)C(=O)OC	308446006	573829839	/nfs/dbraw/zinc/82/98/39/573829839.db2.gz	BDBLMKHGFQLKGH-VMPITWQZSA-N	0	0	183.207	0.260	10	30		ACEERN
N#Cc1c(F)ccc2nncn12	238527808	573829853	/nfs/dbraw/zinc/82/98/53/573829853.db2.gz	HYGCAWGPHMQBKU-UHFFFAOYSA-N	0	0	162.127	0.740	10	30		ACEERN
Cc1ccc([C@H](O)[C@H](N)C#N)o1	259573880	573829862	/nfs/dbraw/zinc/82/98/62/573829862.db2.gz	DODFFKKPVWYEFX-HTRCEHHLSA-N	0	0	166.180	0.472	10	30		ACEERN
CC[C@@]1(C)CNC[C@@H](C#N)O1	87204787	573829958	/nfs/dbraw/zinc/82/99/58/573829958.db2.gz	NXFOFQSQVWEFJY-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)N[C@H](C)Cn1cccn1	43515363	573830014	/nfs/dbraw/zinc/83/00/14/573830014.db2.gz	HOUDLGFHFUYHML-RKDXNWHRSA-N	0	0	178.239	0.773	10	30		ACEERN
CC(C)C[C@@H](CO)N[C@H](C)C#N	43515297	573830075	/nfs/dbraw/zinc/83/00/75/573830075.db2.gz	CDUMUDMABWFETQ-BDAKNGLRSA-N	0	0	170.256	0.895	10	30		ACEERN
N#C[C@H]1CNC[C@@H](C2CC2)O1	87204702	573830196	/nfs/dbraw/zinc/83/01/96/573830196.db2.gz	FFKZCWDTEYZEOI-YUMQZZPRSA-N	0	0	152.197	0.277	10	30		ACEERN
Cc1c(C=NO)[nH]c(=S)[nH]c1=O	238531768	573834531	/nfs/dbraw/zinc/83/45/31/573834531.db2.gz	BUTJQWVFJVRVLX-FARCUNLSSA-N	0	0	185.208	0.961	10	30		ACEERN
O=C[C@H]1C=CCC[C@H]1C=O	101013496	573834604	/nfs/dbraw/zinc/83/46/04/573834604.db2.gz	MGUXOQJDJKZBNK-SFYZADRCSA-N	0	0	138.166	0.967	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C(=C)C	238141563	573834683	/nfs/dbraw/zinc/83/46/83/573834683.db2.gz	XXJBQMRIEYKPFZ-BQBZGAKWSA-N	0	0	128.171	0.470	10	30		ACEERN
C[C@H](C#N)NCCCN1CCOCC1	43514808	573834707	/nfs/dbraw/zinc/83/47/07/573834707.db2.gz	IECPBLMUDBRQDW-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CC(=O)OC[C@@H]1CC(=O)C=CO1	238154705	573834869	/nfs/dbraw/zinc/83/48/69/573834869.db2.gz	QDHLHRWKIBFZCC-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
C#CC[C@H](O)[C@@H]1C[C@H]1OCC	689892799	573834886	/nfs/dbraw/zinc/83/48/86/573834886.db2.gz	OZOQGPVFXJZNID-XHNCKOQMSA-N	0	0	154.209	0.796	10	30		ACEERN
N[C@H](C=O)c1ccc2c(c1)CC(=O)N2	259573583	573834902	/nfs/dbraw/zinc/83/49/02/573834902.db2.gz	YSVUVIHKGWHFMB-MRVPVSSYSA-N	0	0	190.202	0.380	10	30		ACEERN
C#CCN[C@H](C)c1nc(COC)no1	308757314	573834924	/nfs/dbraw/zinc/83/49/24/573834924.db2.gz	WUUXHZXUKLKICP-SSDOTTSWSA-N	0	0	195.222	0.500	10	30		ACEERN
CNC(=O)N1CCC(=NO)CC1	125223849	573834947	/nfs/dbraw/zinc/83/49/47/573834947.db2.gz	WFERRTRMWXBRBT-UHFFFAOYSA-N	0	0	171.200	0.252	10	30		ACEERN
CC(=O)OC[C@H]1C=CC(=O)C1	238154662	573834996	/nfs/dbraw/zinc/83/49/96/573834996.db2.gz	ZSMPCSBFSUQFEF-ZETCQYMHSA-N	0	0	154.165	0.695	10	30		ACEERN
C[C@H](C#N)N(CC(N)=O)C1CCCC1	43522286	573835013	/nfs/dbraw/zinc/83/50/13/573835013.db2.gz	XHZSKHDFQDFTIF-MRVPVSSYSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)C(=O)OC	43541167	573835041	/nfs/dbraw/zinc/83/50/41/573835041.db2.gz	UQMKXOKSESOHSI-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
CC[C@H](C#N)NCC(=O)NC1CC1	43540145	573838483	/nfs/dbraw/zinc/83/84/83/573838483.db2.gz	QEYHCUGGPASMEK-SSDOTTSWSA-N	0	0	181.239	0.157	10	30		ACEERN
CC(C)n1nc(C#N)c2c1C[NH2+]CC2	257886545	573838506	/nfs/dbraw/zinc/83/85/06/573838506.db2.gz	WIWDNYPKXPLLKK-UHFFFAOYSA-N	0	0	190.250	0.981	10	30		ACEERN
C[C@@]12C=CC(=O)C[C@@H]1CC(=O)O2	238534313	573838652	/nfs/dbraw/zinc/83/86/52/573838652.db2.gz	STFAFDHUPACOLJ-HZGVNTEJSA-N	0	0	166.176	0.837	10	30		ACEERN
CC[C@H](C#N)NCC(=O)OC	43539075	573838664	/nfs/dbraw/zinc/83/86/64/573838664.db2.gz	MNCWOTHNESCVAU-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CC(C)(C=O)[C@@H](O)[C@H]1CCCO1	238156510	573838667	/nfs/dbraw/zinc/83/86/67/573838667.db2.gz	VQDYJFICRKVWIU-SFYZADRCSA-N	0	0	172.224	0.751	10	30		ACEERN
CC(=O)[C@@H](S)C(C)(C)O	238159011	573838742	/nfs/dbraw/zinc/83/87/42/573838742.db2.gz	BVZDEFXOHGLOFV-RXMQYKEDSA-N	0	0	148.227	0.645	10	30		ACEERN
C#CCC(C)(C)C[C@H](O)CO	238158381	573838837	/nfs/dbraw/zinc/83/88/37/573838837.db2.gz	BNDNFFKOQQGLMC-QMMMGPOBSA-N	0	0	156.225	0.779	10	30		ACEERN
CC(C)(C=O)[C@@H](O)[C@@H]1CCCO1	238156486	573838938	/nfs/dbraw/zinc/83/89/38/573838938.db2.gz	VQDYJFICRKVWIU-YUMQZZPRSA-N	0	0	172.224	0.751	10	30		ACEERN
C[C@]1(c2n[nH]c(CC#N)n2)CCCO1	87229469	573839033	/nfs/dbraw/zinc/83/90/33/573839033.db2.gz	PESDHMLLZNVAJY-SECBINFHSA-N	0	0	192.222	0.896	10	30		ACEERN
Cc1cc(C#N)c2c(N)n[nH]c2n1	238534467	573839136	/nfs/dbraw/zinc/83/91/36/573839136.db2.gz	AULNMTRRBLUCJM-UHFFFAOYSA-N	0	0	173.179	0.720	10	30		ACEERN
CC(C)(C=O)C1=CC(=O)C=CC1=O	238157167	573841662	/nfs/dbraw/zinc/84/16/62/573841662.db2.gz	FHDOCBIJQATXKL-UHFFFAOYSA-N	0	0	178.187	0.846	10	30		ACEERN
Cc1nc(Cl)nc(NCC#N)n1	238534135	573841688	/nfs/dbraw/zinc/84/16/88/573841688.db2.gz	ZGKJYYAMLJCFHJ-UHFFFAOYSA-N	0	0	183.602	0.769	10	30		ACEERN
C[C@@]12C=CC(=O)C[C@H]1CC(=O)O2	238534261	573840066	/nfs/dbraw/zinc/84/00/66/573840066.db2.gz	STFAFDHUPACOLJ-IMTBSYHQSA-N	0	0	166.176	0.837	10	30		ACEERN
CC(C)C[C@H]1O[C@@H]1C=O	238156703	573840080	/nfs/dbraw/zinc/84/00/80/573840080.db2.gz	XAAMQNSLMJCNOO-RNFRBKRXSA-N	0	0	128.171	0.999	10	30		ACEERN
N#CCCCNC(=O)c1cc(N)on1	308449619	573840094	/nfs/dbraw/zinc/84/00/94/573840094.db2.gz	AVSYCAMMWLEFJZ-UHFFFAOYSA-N	0	0	194.194	0.290	10	30		ACEERN
C[C@@]1(c2n[nH]c(CC#N)n2)CCCO1	87229470	573840202	/nfs/dbraw/zinc/84/02/02/573840202.db2.gz	PESDHMLLZNVAJY-VIFPVBQESA-N	0	0	192.222	0.896	10	30		ACEERN
CC[C@@H](C#N)NCc1nc(C)no1	43540614	573840252	/nfs/dbraw/zinc/84/02/52/573840252.db2.gz	SLCURKUZRABUCT-ZETCQYMHSA-N	0	0	180.211	0.770	10	30		ACEERN
CC[C@H](C#N)N[C@H](CC)CO	43539923	573840259	/nfs/dbraw/zinc/84/02/59/573840259.db2.gz	NHYUTHSFBIWOSO-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
CC#CCN[C@H]1COC[C@@H]1F	585297356	573840365	/nfs/dbraw/zinc/84/03/65/573840365.db2.gz	BGUNKIFDTIJITQ-YUMQZZPRSA-N	0	0	157.188	0.336	10	30		ACEERN
Cc1oc(C#N)nc1N	238535574	573840473	/nfs/dbraw/zinc/84/04/73/573840473.db2.gz	FAMVHIAITDVKAN-UHFFFAOYSA-N	0	0	123.115	0.437	10	30		ACEERN
CC#CCN[C@@H]1COC[C@H]1F	585297353	573840555	/nfs/dbraw/zinc/84/05/55/573840555.db2.gz	BGUNKIFDTIJITQ-HTQZYQBOSA-N	0	0	157.188	0.336	10	30		ACEERN
CON=CC(=O)N1CCC=C(C)C1	308449788	573843985	/nfs/dbraw/zinc/84/39/85/573843985.db2.gz	CXHHRUFLVOLOMI-UHFFFAOYSA-N	0	0	182.223	0.797	10	30		ACEERN
CC(C)C1=CC(=O)C[C@H](O)[C@@H]1O	198613852	573844150	/nfs/dbraw/zinc/84/41/50/573844150.db2.gz	CLKPKXUPGOOPBK-DTWKUNHWSA-N	0	0	170.208	0.263	10	30		ACEERN
C#CCN(C)C(=O)Cc1cc[nH]n1	308449839	573844205	/nfs/dbraw/zinc/84/42/05/573844205.db2.gz	DAIPQXLBBBVJOX-UHFFFAOYSA-N	0	0	177.207	0.044	10	30		ACEERN
CC[C@H](C#N)N(CC(N)=O)CC(C)C	43556805	573844217	/nfs/dbraw/zinc/84/42/17/573844217.db2.gz	YKBIDYOHFRUCPF-SECBINFHSA-N	0	0	197.282	0.732	10	30		ACEERN
CC(C)S(=O)(=O)C1(C=O)CCC1	259623299	573844230	/nfs/dbraw/zinc/84/42/30/573844230.db2.gz	FPBQVVURPNBQGE-UHFFFAOYSA-N	0	0	190.264	0.931	10	30		ACEERN
CC[C@@H](C#N)SC[C@@H]([NH3+])C(=O)[O-]	43542896	573844284	/nfs/dbraw/zinc/84/42/84/573844284.db2.gz	REROWMXBVKIBOS-NTSWFWBYSA-N	0	0	188.252	0.434	10	30		ACEERN
CC[C@H](C#N)N[C@](C)(C(N)=O)C(C)C	308449959	573844301	/nfs/dbraw/zinc/84/43/01/573844301.db2.gz	CBACLTIIOGATGL-SCZZXKLOSA-N	0	0	197.282	0.778	10	30		ACEERN
[N-]=[N+]=Nc1nccc2nnnn12	238537085	573844492	/nfs/dbraw/zinc/84/44/92/573844492.db2.gz	SYMWIRROIYLGMG-UHFFFAOYSA-N	0	0	162.116	0.461	10	30		ACEERN
C[N@@H+]1CC[C@H](CC#CC(=O)[O-])C1	258161257	573844497	/nfs/dbraw/zinc/84/44/97/573844497.db2.gz	KWWKFMMEBZBSMH-QMMMGPOBSA-N	0	0	167.208	0.416	10	30		ACEERN
O=C[C@]1(F)CCCS(=O)(=O)C1	257887312	573844627	/nfs/dbraw/zinc/84/46/27/573844627.db2.gz	MVQLNACUPVACBZ-ZCFIWIBFSA-N	0	0	180.200	0.102	10	30		ACEERN
CC[C@H](C#N)SC[C@H]([NH3+])C(=O)[O-]	43542895	573844642	/nfs/dbraw/zinc/84/46/42/573844642.db2.gz	REROWMXBVKIBOS-RITPCOANSA-N	0	0	188.252	0.434	10	30		ACEERN
C=C1C[C@@H](C(C)=O)C(=O)O1	238160567	573844690	/nfs/dbraw/zinc/84/46/90/573844690.db2.gz	HLIGGAGKJMPSMA-LURJTMIESA-N	0	0	140.138	0.652	10	30		ACEERN
CC[C@@H](C#N)N(CCO)C(C)C	43556726	573845866	/nfs/dbraw/zinc/84/58/66/573845866.db2.gz	LCLPBHHNQRJDBN-VIFPVBQESA-N	0	0	170.256	0.991	10	30		ACEERN
CC(=O)OC[C@@H]1O[C@]1(C)CCC=O	238160649	573845953	/nfs/dbraw/zinc/84/59/53/573845953.db2.gz	PPGBVXXVSBPQLA-DTWKUNHWSA-N	0	0	186.207	0.686	10	30		ACEERN
c1nc(C[C@H]2CO2)nn1CC1CC1	714761212	573845982	/nfs/dbraw/zinc/84/59/82/573845982.db2.gz	OHBOWXHFCGXZRR-QMMMGPOBSA-N	0	0	179.223	0.629	10	30		ACEERN
CC[C@@H](C#N)N(CC(N)=O)C(C)C	43556722	573846002	/nfs/dbraw/zinc/84/60/02/573846002.db2.gz	CTASAIFPOFKTKD-QMMMGPOBSA-N	0	0	183.255	0.484	10	30		ACEERN
CC[C@@H](C#N)N(CC)CC(=O)NC	43556623	573846009	/nfs/dbraw/zinc/84/60/09/573846009.db2.gz	RUAKVPGKKGBQMF-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CC[C@H](C#N)N(CC#N)CC#N	43556043	573846036	/nfs/dbraw/zinc/84/60/36/573846036.db2.gz	JGHWLWXLHKCVOI-MRVPVSSYSA-N	0	0	162.196	0.638	10	30		ACEERN
CC[C@H](C#N)N(CC)CC(=O)N(C)C	43556628	573846059	/nfs/dbraw/zinc/84/60/59/573846059.db2.gz	PSQNEXHGSZQTJP-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CC[C@H](C#N)N(C)CC(=O)NC1CC1	43556808	573846095	/nfs/dbraw/zinc/84/60/95/573846095.db2.gz	BKFCXKCOZYTMIM-SECBINFHSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCN(C)C(=O)C1(C#N)CC1	131349966	573846161	/nfs/dbraw/zinc/84/61/61/573846161.db2.gz	RJIQFEIDRUCKDG-UHFFFAOYSA-N	0	0	164.208	0.935	10	30		ACEERN
N#CC[C@@H](C#N)CCC(N)=O	238536680	573846291	/nfs/dbraw/zinc/84/62/91/573846291.db2.gz	CESPGLUZKGZOPC-LURJTMIESA-N	0	0	151.169	0.305	10	30		ACEERN
CCN(C[C@@H](C)C#N)c1n[nH]c(N)n1	308452826	573846375	/nfs/dbraw/zinc/84/63/75/573846375.db2.gz	AKDXZPRHRMMLKZ-LURJTMIESA-N	0	0	194.242	0.373	10	30		ACEERN
N#CCCS(=O)(=O)c1cc[nH]c1	258971388	573846376	/nfs/dbraw/zinc/84/63/76/573846376.db2.gz	DDONVUNYONJRFO-UHFFFAOYSA-N	0	0	184.220	0.702	10	30		ACEERN
CC[C@H](C#N)N(CCO)C1CC1	43556731	573849618	/nfs/dbraw/zinc/84/96/18/573849618.db2.gz	RUJUHNFZVLGIMO-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	308451951	573849663	/nfs/dbraw/zinc/84/96/63/573849663.db2.gz	DTWOICQNWKLZBM-YUMQZZPRSA-N	0	0	184.239	0.041	10	30		ACEERN
CC[C@@H](C#N)N(CC#N)CC#N	43556041	573848920	/nfs/dbraw/zinc/84/89/20/573848920.db2.gz	JGHWLWXLHKCVOI-QMMMGPOBSA-N	0	0	162.196	0.638	10	30		ACEERN
CCCN(CCO)[C@@H](C#N)CC	43556528	573849701	/nfs/dbraw/zinc/84/97/01/573849701.db2.gz	FIEHWNSRIXSIME-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
C=C(C)[C@@H]1C=CNC([S-])=[NH+]1	238150213	573849184	/nfs/dbraw/zinc/84/91/84/573849184.db2.gz	PURWMUYDJDTHAI-LURJTMIESA-N	0	0	154.238	0.923	10	30		ACEERN
CC[C@@H](C#N)N(CC)CC(=O)N(C)C	43556626	573849325	/nfs/dbraw/zinc/84/93/25/573849325.db2.gz	PSQNEXHGSZQTJP-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CN(CC1(C#N)COC1)c1ccc[nH]1	258971054	573849393	/nfs/dbraw/zinc/84/93/93/573849393.db2.gz	LGEXYAAPSLMCIC-UHFFFAOYSA-N	0	0	191.234	0.991	10	30		ACEERN
CC[C@@H](C#N)N(C)CC(=O)NC(C)C	43556778	573849472	/nfs/dbraw/zinc/84/94/72/573849472.db2.gz	WRKKSZGJRBGFHW-VIFPVBQESA-N	0	0	197.282	0.745	10	30		ACEERN
COC(=O)C[C@@H](C)n1cnc(C#N)n1	61842070	573849534	/nfs/dbraw/zinc/84/95/34/573849534.db2.gz	UKOMGNSOVJJOSV-ZCFIWIBFSA-N	0	0	194.194	0.274	10	30		ACEERN
C=C(C)[C@@H]1C(=O)C[C@H]2CC(=O)N21	238150135	573850608	/nfs/dbraw/zinc/85/06/08/573850608.db2.gz	WZFQTTJBSKRNBC-IMTBSYHQSA-N	0	0	165.192	0.505	10	30		ACEERN
CC(C)CN1CCN=C1NC#N	238151318	573851323	/nfs/dbraw/zinc/85/13/23/573851323.db2.gz	RFZYJOFVBMOVRO-UHFFFAOYSA-N	0	0	166.228	0.385	10	30		ACEERN
C#C[C@H]1CC[C@H](O)[C@@H]1CC=O	101239918	573851349	/nfs/dbraw/zinc/85/13/49/573851349.db2.gz	HGPOXXMYKUXHAM-YIZRAAEISA-N	0	0	152.193	0.596	10	30		ACEERN
NC(CCn1cnc(C2CC2)n1)=NO	308453861	573850763	/nfs/dbraw/zinc/85/07/63/573850763.db2.gz	CMBLBUSHFVKZCC-UHFFFAOYSA-N	0	0	195.226	0.292	10	30		ACEERN
C[C@@H](C#N)CN1CC(C)(O)C1	84356026	573850812	/nfs/dbraw/zinc/85/08/12/573850812.db2.gz	RYWPFDPCYKVEQU-ZETCQYMHSA-N	0	0	154.213	0.213	10	30		ACEERN
CC(C)(C#N)CCN1CC(C)(O)C1	84357412	573850876	/nfs/dbraw/zinc/85/08/76/573850876.db2.gz	XLPZPWZWVNPNBP-UHFFFAOYSA-N	0	0	182.267	0.993	10	30		ACEERN
C=C(C)[C@H]1O[C@@H]1C(C)=O	238150578	573850938	/nfs/dbraw/zinc/85/09/38/573850938.db2.gz	XQMGLQVSELPJLM-RNFRBKRXSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CC(C)(C)C(=O)N1CC[C@@H](O)C1	238152748	573850972	/nfs/dbraw/zinc/85/09/72/573850972.db2.gz	GANSJPGBMVOUJW-MRVPVSSYSA-N	0	0	183.251	0.792	10	30		ACEERN
CC(C)=C1C(=O)C=C[C@@H]1O	238150798	573850989	/nfs/dbraw/zinc/85/09/89/573850989.db2.gz	JPCFSCVKTOKTHY-XPUUQOCRSA-N	0	0	138.166	0.679	10	30		ACEERN
C=C1CCCN(C(=O)C=NOC)C1	308454103	573851005	/nfs/dbraw/zinc/85/10/05/573851005.db2.gz	FMCGJTHOOXWFLD-UHFFFAOYSA-N	0	0	182.223	0.797	10	30		ACEERN
C=C(C)[C@H]1OC[C@@H](CO)O1	238150507	573851064	/nfs/dbraw/zinc/85/10/64/573851064.db2.gz	YJRUKBFARVCIIU-RQJHMYQMSA-N	0	0	144.170	0.296	10	30		ACEERN
CC(C)CN1CC[C@](N)(C#N)C1	238151873	573851139	/nfs/dbraw/zinc/85/11/39/573851139.db2.gz	DLDDLNCCIQAHNC-VIFPVBQESA-N	0	0	167.256	0.569	10	30		ACEERN
CC[C@H](C#N)N1CC(C)(O)C1	84357154	573851142	/nfs/dbraw/zinc/85/11/42/573851142.db2.gz	GKXSAWRFWBTRNX-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
C=C(C)[C@H]1OC[C@H](CO)O1	238150529	573851159	/nfs/dbraw/zinc/85/11/59/573851159.db2.gz	YJRUKBFARVCIIU-BQBZGAKWSA-N	0	0	144.170	0.296	10	30		ACEERN
C#Cc1nnc2ccc(Cl)nn12	238540065	573851167	/nfs/dbraw/zinc/85/11/67/573851167.db2.gz	CJTLGCLWAQUNKY-UHFFFAOYSA-N	0	0	178.582	0.759	10	30		ACEERN
CC1(O)CN(CC2(CC#N)CC2)C1	84356161	573851249	/nfs/dbraw/zinc/85/12/49/573851249.db2.gz	JAOATORSVNQLRK-UHFFFAOYSA-N	0	0	180.251	0.747	10	30		ACEERN
C#CC(=O)N[C@@H](CC)C[C@H](C)CO	308455429	573852731	/nfs/dbraw/zinc/85/27/31/573852731.db2.gz	FWJALWXEZOITTN-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
CC1(C)CC[N@H+](CC=O)C1	87256833	573852784	/nfs/dbraw/zinc/85/27/84/573852784.db2.gz	CUCMXUNERZRDIK-UHFFFAOYSA-N	0	0	141.214	0.917	10	30		ACEERN
C=C(C)[C@]1(O)CCC1=O	238154207	573852789	/nfs/dbraw/zinc/85/27/89/573852789.db2.gz	OYFWRFVQYJPOLR-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
CCC1(O)CN(C[C@@H](C)C#N)C1	84359183	573853004	/nfs/dbraw/zinc/85/30/04/573853004.db2.gz	GIBBLWCYQZVEIB-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@]1(CNCC#N)CCCO1	87253244	573853084	/nfs/dbraw/zinc/85/30/84/573853084.db2.gz	PHJICPJRWJNKEI-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
C#CCONc1cnnn1CCC	308454570	573853112	/nfs/dbraw/zinc/85/31/12/573853112.db2.gz	FSUMAFPEJFEGHI-UHFFFAOYSA-N	0	0	180.211	0.665	10	30		ACEERN
Cc1c(N=[N+]=[N-])n(C)c(=O)n(C)c1=O	238530678	573853207	/nfs/dbraw/zinc/85/32/07/573853207.db2.gz	ZUCKHDDIRLUUAM-UHFFFAOYSA-N	0	0	195.182	0.334	10	30		ACEERN
CC[C@@H](C#N)N1CC(C)(O)C1	84357152	573853356	/nfs/dbraw/zinc/85/33/56/573853356.db2.gz	GKXSAWRFWBTRNX-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
CC(C)(C)[C@@]1(O)NC=CC1=O	238166028	573855244	/nfs/dbraw/zinc/85/52/44/573855244.db2.gz	WPNRGPMMGNMRRI-MRVPVSSYSA-N	0	0	155.197	0.407	10	30		ACEERN
C[C@]1(CNCC#N)CCCO1	87253243	573854707	/nfs/dbraw/zinc/85/47/07/573854707.db2.gz	PHJICPJRWJNKEI-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
NC(=NC(=O)c1c[nH]cn1)C1CC1	238542744	573854710	/nfs/dbraw/zinc/85/47/10/573854710.db2.gz	IWKFAJMYGQYLCR-UHFFFAOYSA-N	0	0	178.195	0.317	10	30		ACEERN
Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1C#N	238541889	573854788	/nfs/dbraw/zinc/85/47/88/573854788.db2.gz	SBSBKLVRAOANOE-SECBINFHSA-N	0	0	190.202	0.951	10	30		ACEERN
CC[C@@H](CC#N)N1CC(C)(O)C1	84356019	573854937	/nfs/dbraw/zinc/85/49/37/573854937.db2.gz	MMBHMZNRRBIPGR-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
C#C[C@@H]1CC[C@H](O)[C@@H]1CC=O	101239917	573854954	/nfs/dbraw/zinc/85/49/54/573854954.db2.gz	HGPOXXMYKUXHAM-HLTSFMKQSA-N	0	0	152.193	0.596	10	30		ACEERN
CC(C)=C[C@@](C)(O)C#CCO	238167104	573855114	/nfs/dbraw/zinc/85/51/14/573855114.db2.gz	YDMSZDCVHFDVNK-VIFPVBQESA-N	0	0	154.209	0.699	10	30		ACEERN
CC1(C)CCN(C(=O)C/C(N)=N/O)C1	87257358	573856313	/nfs/dbraw/zinc/85/63/13/573856313.db2.gz	HRGBTZCVJZNNAE-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
CN(CC=O)CC(F)(F)F	109588579	573856426	/nfs/dbraw/zinc/85/64/26/573856426.db2.gz	DNFHBXDWCOQXPU-UHFFFAOYSA-N	0	0	155.119	0.679	10	30		ACEERN
C[C@@]1(CNC(=O)CS)CCCO1	87260136	573856459	/nfs/dbraw/zinc/85/64/59/573856459.db2.gz	ULLCKGYDOGVKKP-QMMMGPOBSA-N	0	0	189.280	0.602	10	30		ACEERN
CCC1(O)CN([C@H](C)C#N)C1	84360115	573856506	/nfs/dbraw/zinc/85/65/06/573856506.db2.gz	LASXZEJBAOLNMC-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CC(=O)[O-])c[nH]1	306455494	573856517	/nfs/dbraw/zinc/85/65/17/573856517.db2.gz	OZBXKWVACJHRDZ-ZETCQYMHSA-N	0	0	179.179	0.361	10	30		ACEERN
C=C[C@H](OC)[C@H](C=O)OC	197068379	573856733	/nfs/dbraw/zinc/85/67/33/573856733.db2.gz	VVBBKAZADRBKKL-BQBZGAKWSA-N	0	0	144.170	0.401	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1C[C@H](C)O	306453569	573856901	/nfs/dbraw/zinc/85/69/01/573856901.db2.gz	OGAKKQIDHQUEAA-ZETCQYMHSA-N	0	0	192.218	0.409	10	30		ACEERN
CN(CC=O)C1CC1	109588514	573857109	/nfs/dbraw/zinc/85/71/09/573857109.db2.gz	MRXVEJIPHOJVGI-UHFFFAOYSA-N	0	0	113.160	0.280	10	30		ACEERN
CCCC1(O)CN(CC#N)C1	84363544	573857264	/nfs/dbraw/zinc/85/72/64/573857264.db2.gz	SQKFHSWXYWFPOV-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
C=CC[C@@H](C)[C@@H](O)Cn1cncn1	715028241	573857363	/nfs/dbraw/zinc/85/73/63/573857363.db2.gz	HUIZRXQQRJKMSG-BDAKNGLRSA-N	0	0	181.239	0.851	10	30		ACEERN
CN1CC(=O)Nc2coc(C#N)c21	259213829	573857370	/nfs/dbraw/zinc/85/73/70/573857370.db2.gz	ASNDTSFVMNFPFD-UHFFFAOYSA-N	0	0	177.163	0.540	10	30		ACEERN
CCC1(O)CN([C@@H](C)C#N)C1	84360112	573857527	/nfs/dbraw/zinc/85/75/27/573857527.db2.gz	LASXZEJBAOLNMC-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
N/C(=N\O)[C@H](O)Cc1ccccc1	238544077	573857550	/nfs/dbraw/zinc/85/75/50/573857550.db2.gz	IFLKLJUMMJDWAZ-MRVPVSSYSA-N	0	0	180.207	0.336	10	30		ACEERN
CC#CCN1CC(O)(CC)C1	84360662	573857636	/nfs/dbraw/zinc/85/76/36/573857636.db2.gz	DINIPTYLDFZBLR-UHFFFAOYSA-N	0	0	153.225	0.466	10	30		ACEERN
CC(=O)[C@@H]1C[C@@H]1C#N	238168575	573857715	/nfs/dbraw/zinc/85/77/15/573857715.db2.gz	XZVBXESTSCGHAN-RITPCOANSA-N	0	0	109.128	0.735	10	30		ACEERN
CC(C)OC(=O)CNCC#N	308769270	573858001	/nfs/dbraw/zinc/85/80/01/573858001.db2.gz	XVQZCLOTYMRIEO-UHFFFAOYSA-N	0	0	156.185	0.051	10	30		ACEERN
CC(C)(O)C#CCC#CCO	238167799	573860074	/nfs/dbraw/zinc/86/00/74/573860074.db2.gz	LNYKDGGEEJBKGV-UHFFFAOYSA-N	0	0	152.193	0.147	10	30		ACEERN
CCC1(O)CN([C@@H](C)CC#N)C1	84360786	573858086	/nfs/dbraw/zinc/85/80/86/573858086.db2.gz	ORIJCBYRPCYTNR-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
CCC1(O)CN(CCC#N)C1	84360794	573858134	/nfs/dbraw/zinc/85/81/34/573858134.db2.gz	BQCUQQYRTXPODB-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
C=C(CC=O)[C@H]1CCS(=O)(=O)C1	258163621	573858166	/nfs/dbraw/zinc/85/81/66/573858166.db2.gz	LBXHGNFGSUOYIM-QMMMGPOBSA-N	0	0	188.248	0.566	10	30		ACEERN
COc1ccn(CC#N)c(=O)c1	259576303	573858244	/nfs/dbraw/zinc/85/82/44/573858244.db2.gz	JUVXICLNBHRTPD-UHFFFAOYSA-N	0	0	164.164	0.380	10	30		ACEERN
C=C(SCCO)C(C)(C)O	238169500	573858312	/nfs/dbraw/zinc/85/83/12/573858312.db2.gz	PPQIUCHIRHILAJ-UHFFFAOYSA-N	0	0	162.254	0.997	10	30		ACEERN
CCC1(O)CN([C@H](C)CC#N)C1	84360790	573858327	/nfs/dbraw/zinc/85/83/27/573858327.db2.gz	ORIJCBYRPCYTNR-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
N#Cc1ncn([C@H]2CCC[C@H]2O)n1	61842425	573858343	/nfs/dbraw/zinc/85/83/43/573858343.db2.gz	RLBNRLOGHVHRDS-NKWVEPMBSA-N	0	0	178.195	0.236	10	30		ACEERN
C=C[C@@H](OC)[C@@H](C=O)OC	197068364	573858434	/nfs/dbraw/zinc/85/84/34/573858434.db2.gz	VVBBKAZADRBKKL-RNFRBKRXSA-N	0	0	144.170	0.401	10	30		ACEERN
Cc1nc2oc(C#N)nc2c(N)c1C#N	259213871	573858440	/nfs/dbraw/zinc/85/84/40/573858440.db2.gz	ATEQFBSFDUOOBA-UHFFFAOYSA-N	0	0	199.173	0.857	10	30		ACEERN
O=C[C@]1(O)CCc2ccc(O)cc21	257891171	573860841	/nfs/dbraw/zinc/86/08/41/573860841.db2.gz	NLAFRIBQKZIOMI-SNVBAGLBSA-N	0	0	178.187	0.725	10	30		ACEERN
CCC(=NNCCO)C(C)C	393566233	573860878	/nfs/dbraw/zinc/86/08/78/573860878.db2.gz	QFWYJDAIUWEBNW-UHFFFAOYSA-N	0	0	158.245	0.990	10	30		ACEERN
O=C[C@@H]1C=CC1	101249112	573860887	/nfs/dbraw/zinc/86/08/87/573860887.db2.gz	ZPOUJLCFWTUNTQ-RXMQYKEDSA-N	0	0	82.102	0.761	10	30		ACEERN
N#CC(=O)C(F)(F)Cl	238547487	573860926	/nfs/dbraw/zinc/86/09/26/573860926.db2.gz	BXIMNDUACNGUCN-UHFFFAOYSA-N	0	0	139.488	0.911	10	30		ACEERN
CC(C)C1(O)CN([C@H](C)C#N)C1	84376797	573861034	/nfs/dbraw/zinc/86/10/34/573861034.db2.gz	VPQOTRXSXYAIRA-MRVPVSSYSA-N	0	0	168.240	0.601	10	30		ACEERN
CC(C)(O)C#CCCCCO	238167907	573861260	/nfs/dbraw/zinc/86/12/60/573861260.db2.gz	GSIDKNMERPGWBS-UHFFFAOYSA-N	0	0	156.225	0.923	10	30		ACEERN
CC[C@@H](C#N)N1CC(O)(C(C)C)C1	84376819	573861430	/nfs/dbraw/zinc/86/14/30/573861430.db2.gz	BHFKIKDQXYUCFD-VIFPVBQESA-N	0	0	182.267	0.991	10	30		ACEERN
N#C[C@@H]1CNCc2snnc21	259623957	573861444	/nfs/dbraw/zinc/86/14/44/573861444.db2.gz	NTKAOKSYUUROKQ-SCSAIBSYSA-N	0	0	166.209	0.248	10	30		ACEERN
C=CC(=O)[C@@H](C)O	101292729	573861449	/nfs/dbraw/zinc/86/14/49/573861449.db2.gz	NFMJLRWCAGAETO-SCSAIBSYSA-N	0	0	100.117	0.122	10	30		ACEERN
CC(C)[C@@H]1N[C@@](C)(C#N)[C@@H](C)OC1=O	238169554	573861533	/nfs/dbraw/zinc/86/15/33/573861533.db2.gz	PHJAADWJABJYRA-WEDXCCLWSA-N	0	0	196.250	0.828	10	30		ACEERN
Cc1cc(C#N)n(C2COC2)n1	259576194	573861540	/nfs/dbraw/zinc/86/15/40/573861540.db2.gz	JSZADLZXSHAYMX-UHFFFAOYSA-N	0	0	163.180	0.635	10	30		ACEERN
N#C[C@]1(C(N)=O)OC12CCCC2	238547788	573861541	/nfs/dbraw/zinc/86/15/41/573861541.db2.gz	UPTMXJFYJGFWSU-MRVPVSSYSA-N	0	0	166.180	0.077	10	30		ACEERN
CC1(C)C=CC(=O)[C@H]1O	238171961	573864166	/nfs/dbraw/zinc/86/41/66/573864166.db2.gz	FYKWHOMWGPMLOF-ZCFIWIBFSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@@H](O)[C@@H](C)C=O	79703105	573864215	/nfs/dbraw/zinc/86/42/15/573864215.db2.gz	ZURZPPULRFXVLF-CRCLSJGQSA-N	0	0	102.133	0.202	10	30		ACEERN
CC(C)[C@@H]1OCC[C@H](C=O)O1	238171423	573864234	/nfs/dbraw/zinc/86/42/34/573864234.db2.gz	OBPIWMQXOPZWEN-HTQZYQBOSA-N	0	0	158.197	0.973	10	30		ACEERN
O=C1CCCC(=O)N1CCC[C@H]1CO1	308457211	573864584	/nfs/dbraw/zinc/86/45/84/573864584.db2.gz	CCNSLXOVGOVJLN-QMMMGPOBSA-N	0	0	197.234	0.705	10	30		ACEERN
CC(=O)OCc1ccc(C#N)nc1N	238171631	573864619	/nfs/dbraw/zinc/86/46/19/573864619.db2.gz	WNIQWRSDFJJWKS-UHFFFAOYSA-N	0	0	191.190	0.599	10	30		ACEERN
O=C[C@@]1(C(F)(F)Cl)CO1	238548459	573864654	/nfs/dbraw/zinc/86/46/54/573864654.db2.gz	VKJBXAAJHZKKRH-VKHMYHEASA-N	0	0	156.515	0.786	10	30		ACEERN
CC1(C)OCC(O)(CC=O)CO1	238170746	573864705	/nfs/dbraw/zinc/86/47/05/573864705.db2.gz	PRUBUSRHMTWSBH-UHFFFAOYSA-N	0	0	174.196	0.089	10	30		ACEERN
N#CC[C@@H]1CCCN[C@@H]1C#N	238548716	573864761	/nfs/dbraw/zinc/86/47/61/573864761.db2.gz	IJXOVPDIOSIESK-JGVFFNPUSA-N	0	0	149.197	0.792	10	30		ACEERN
CC1(C)C=CC(=O)[C@@H]1O	238171861	573864841	/nfs/dbraw/zinc/86/48/41/573864841.db2.gz	FYKWHOMWGPMLOF-LURJTMIESA-N	0	0	126.155	0.512	10	30		ACEERN
COC(=O)C(C)(C)[C@@H](O)[C@@]1(C)CO1	238365685	573871065	/nfs/dbraw/zinc/87/10/65/573871065.db2.gz	DBOJEFOIEZUMOA-HZGVNTEJSA-N	0	0	188.223	0.335	10	30		ACEERN
CC(C)(C)[C@]1(C)CC(=O)N(CC=O)N1	257889561	573871202	/nfs/dbraw/zinc/87/12/02/573871202.db2.gz	UCWWAYOEEUEXOR-JTQLQIEISA-N	0	0	198.266	0.727	10	30		ACEERN
CN(C)c1n[nH]cc1C#N	259575750	573871242	/nfs/dbraw/zinc/87/12/42/573871242.db2.gz	AYYJDKWOEXRVHI-UHFFFAOYSA-N	0	0	136.158	0.347	10	30		ACEERN
Cc1nc(CC=O)no1	258168931	573871244	/nfs/dbraw/zinc/87/12/44/573871244.db2.gz	XJVLLOGDQBOIJJ-UHFFFAOYSA-N	0	0	126.115	0.119	10	30		ACEERN
N#Cc1cc(F)ccc1OCC(N)=O	150040301	573871421	/nfs/dbraw/zinc/87/14/21/573871421.db2.gz	MNFDLVRGDNGGTD-UHFFFAOYSA-N	0	0	194.165	0.561	10	30		ACEERN
CN1CCC[C@@H]1c1nc(CC=O)no1	257891606	573871505	/nfs/dbraw/zinc/87/15/05/573871505.db2.gz	CNPSMAMDIDBHNI-SSDOTTSWSA-N	0	0	195.222	0.578	10	30		ACEERN
N#CC1(c2ncc[nH]2)CC1	238540983	573871558	/nfs/dbraw/zinc/87/15/58/573871558.db2.gz	WBNADVSHWMOIPN-UHFFFAOYSA-N	0	0	133.154	0.965	10	30		ACEERN
CC1(C)OC(=O)C2=C1C(=O)CC2	238165148	573871569	/nfs/dbraw/zinc/87/15/69/573871569.db2.gz	YOSVEDVDMBZPMR-UHFFFAOYSA-N	0	0	166.176	0.981	10	30		ACEERN
CC(=NO)C1C(=O)N[C@@H](C(C)C)C1=O	238164605	573872262	/nfs/dbraw/zinc/87/22/62/573872262.db2.gz	KGEAQSFVNJNJAF-AUEGDVLESA-N	0	0	198.222	0.803	10	30		ACEERN
C=CS(=O)(=O)N1CCC[C@@H]1C=O	211166663	573872373	/nfs/dbraw/zinc/87/23/73/573872373.db2.gz	ZXQBOZPWWISLAQ-SSDOTTSWSA-N	0	0	189.236	0.123	10	30		ACEERN
Cc1nc(NCC(N)=O)c(C#N)s1	259575685	573872657	/nfs/dbraw/zinc/87/26/57/573872657.db2.gz	AXZWEGISKODUFK-UHFFFAOYSA-N	0	0	196.235	0.220	10	30		ACEERN
CC(=O)OC[C@H]1CC=CC1=O	238165062	573872714	/nfs/dbraw/zinc/87/27/14/573872714.db2.gz	HZTYUNXBXNRNFS-SSDOTTSWSA-N	0	0	154.165	0.695	10	30		ACEERN
Cn1nc(CS)[nH]c1=S	238541072	573872753	/nfs/dbraw/zinc/87/27/53/573872753.db2.gz	CKAYYRMJMSDYHK-UHFFFAOYSA-N	0	0	161.255	0.907	10	30		ACEERN
CN1CCN(CCC=O)C(C)(C)C1=O	87289316	573872803	/nfs/dbraw/zinc/87/28/03/573872803.db2.gz	GXTHKUXGCZKVGC-UHFFFAOYSA-N	0	0	198.266	0.128	10	30		ACEERN
CC1(C)OC[C@@H](CC=O)[C@@H](C=O)O1	238172581	573872925	/nfs/dbraw/zinc/87/29/25/573872925.db2.gz	WKTLKLRXKBNEAN-HTQZYQBOSA-N	0	0	186.207	0.542	10	30		ACEERN
Cn1cc(C#N)c(=O)[nH]c1=S	238541265	573872943	/nfs/dbraw/zinc/87/29/43/573872943.db2.gz	UHGAOMPGPPTIQB-UHFFFAOYSA-N	0	0	167.193	0.315	10	30		ACEERN
CCN[C@H](C#N)[C@H](C)N1CC[C@@H](F)C1	689894473	573872946	/nfs/dbraw/zinc/87/29/46/573872946.db2.gz	LUKDXUYJGSZSKD-IVZWLZJFSA-N	0	0	199.273	0.920	10	30		ACEERN
CC(=O)OC[C@H]1CC(=O)C=CO1	238164964	573872969	/nfs/dbraw/zinc/87/29/69/573872969.db2.gz	QDHLHRWKIBFZCC-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
C=C(CO)C1=CC(=O)OC(C)(C)O1	238165192	573872218	/nfs/dbraw/zinc/87/22/18/573872218.db2.gz	GAUMZTNBJZYIHH-UHFFFAOYSA-N	0	0	184.191	0.728	10	30		ACEERN
COC(=O)C(C)(C)[C@H](O)[C@@]1(C)CO1	238366113	573874674	/nfs/dbraw/zinc/87/46/74/573874674.db2.gz	DBOJEFOIEZUMOA-IMTBSYHQSA-N	0	0	188.223	0.335	10	30		ACEERN
CC1(C)OC[C@@H](CC=O)[C@H](C=O)O1	238172606	573873857	/nfs/dbraw/zinc/87/38/57/573873857.db2.gz	WKTLKLRXKBNEAN-SFYZADRCSA-N	0	0	186.207	0.542	10	30		ACEERN
CC(=O)OC[C@@H]1C=CC(=O)C1	238164933	573873865	/nfs/dbraw/zinc/87/38/65/573873865.db2.gz	ZSMPCSBFSUQFEF-SSDOTTSWSA-N	0	0	154.165	0.695	10	30		ACEERN
O=C[C@@]1(F)CCOC1	238551210	573873953	/nfs/dbraw/zinc/87/39/53/573873953.db2.gz	FODVNOLDHBVXCH-YFKPBYRVSA-N	0	0	118.107	0.314	10	30		ACEERN
N#Cc1cc(C(=O)[O-])c(C[NH3+])cc1F	306348358	573873959	/nfs/dbraw/zinc/87/39/59/573873959.db2.gz	GYADPGJKWDBLIM-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
O=C[C@@]1(F)[C@H]2C=C[C@@H]1C1(C2)OCCO1	238551795	573874088	/nfs/dbraw/zinc/87/40/88/573874088.db2.gz	QKGHTWKJLGYIGB-XHNCKOQMSA-N	0	0	198.193	0.843	10	30		ACEERN
C#CC(=O)N[C@H](CC)C[C@H](C)CO	308455428	573874224	/nfs/dbraw/zinc/87/42/24/573874224.db2.gz	FWJALWXEZOITTN-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
CC(=O)[C@@H]1OC(C)(C)O[C@H]1C=O	238172552	573874341	/nfs/dbraw/zinc/87/43/41/573874341.db2.gz	SJJHHBVUXFVIAX-BQBZGAKWSA-N	0	0	172.180	0.294	10	30		ACEERN
CC(=O)[C@@H]1OC(C)(C)O[C@@H]1CC=O	238172498	573874371	/nfs/dbraw/zinc/87/43/71/573874371.db2.gz	IFBHIEIQAJRLJS-SFYZADRCSA-N	0	0	186.207	0.685	10	30		ACEERN
O=CC1Oc2ccccc2O1	101566206	573874400	/nfs/dbraw/zinc/87/44/00/573874400.db2.gz	OICAFNDYYIMNMW-UHFFFAOYSA-N	0	0	150.133	0.983	10	30		ACEERN
C/N=C1/CCC(=O)N1C	101596366	573874471	/nfs/dbraw/zinc/87/44/71/573874471.db2.gz	ZBTWOTPYOIYOGK-ALCCZGGFSA-N	0	0	126.159	0.267	10	30		ACEERN
N/N=C/c1c2cccccc-2[nH]c1=O	238551918	573874573	/nfs/dbraw/zinc/87/45/73/573874573.db2.gz	CSNDRQLOSHSHNS-WUXMJOGZSA-N	0	0	187.202	0.772	10	30		ACEERN
CON(C)c1cccc(C#N)n1	306750082	573874584	/nfs/dbraw/zinc/87/45/84/573874584.db2.gz	GIHFNXVTGGPIMY-UHFFFAOYSA-N	0	0	163.180	0.951	10	30		ACEERN
NN=CC1=CC(C=NN)C=C1C=O	238552068	573875684	/nfs/dbraw/zinc/87/56/84/573875684.db2.gz	YUVGWNCNMABWLD-CJKBZEJGSA-N	0	0	178.195	0.184	10	30		ACEERN
CC(C)(C)[C@@](C)(O)C#CCO	238163795	573875685	/nfs/dbraw/zinc/87/56/85/573875685.db2.gz	JSIKETLKNPCWKU-VIFPVBQESA-N	0	0	156.225	0.779	10	30		ACEERN
CC(C)C(=O)CN1CCOC[C@@H]1C#N	259624686	573874895	/nfs/dbraw/zinc/87/48/95/573874895.db2.gz	HONKNVLNNLCMRD-VIFPVBQESA-N	0	0	196.250	0.436	10	30		ACEERN
C#CC(=O)N[C@@H](CC)C[C@@H](C)CO	308455427	573874979	/nfs/dbraw/zinc/87/49/79/573874979.db2.gz	FWJALWXEZOITTN-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCNC1=CC(=O)OC1(C)C	238165336	573875024	/nfs/dbraw/zinc/87/50/24/573875024.db2.gz	BFEGZAIGYDKSPG-UHFFFAOYSA-N	0	0	165.192	0.429	10	30		ACEERN
C=C(CC)C[C@@H](NN)c1cnn(C)n1	308460594	573875101	/nfs/dbraw/zinc/87/51/01/573875101.db2.gz	GBMUVCKVKVPQGA-MRVPVSSYSA-N	0	0	195.270	0.676	10	30		ACEERN
C=CC[C@@]1(O)C(=O)N[C@H]1C=C(C)C	238165230	573875129	/nfs/dbraw/zinc/87/51/29/573875129.db2.gz	YCEBNSCUFAEIKX-WPRPVWTQSA-N	0	0	181.235	0.758	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)N[C@H]1CCOC1	87312200	573875314	/nfs/dbraw/zinc/87/53/14/573875314.db2.gz	HVTCNUQXOGXVGF-YUMQZZPRSA-N	0	0	197.238	0.329	10	30		ACEERN
NNC1=NC(=O)SCC1	238552268	573875365	/nfs/dbraw/zinc/87/53/65/573875365.db2.gz	WFFJPGIUGXMVKJ-UHFFFAOYSA-N	0	0	145.187	0.105	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)N[C@@H]1CCOC1	87312195	573875491	/nfs/dbraw/zinc/87/54/91/573875491.db2.gz	HVTCNUQXOGXVGF-JGVFFNPUSA-N	0	0	197.238	0.329	10	30		ACEERN
CC[C@H](C#N)NC(=O)N[C@@H]1CCOC1	87312175	573875583	/nfs/dbraw/zinc/87/55/83/573875583.db2.gz	VXVHAYCBYWXAMM-HTQZYQBOSA-N	0	0	197.238	0.377	10	30		ACEERN
NN=C1NC(=S)NC12CCCCC2	238552324	573875584	/nfs/dbraw/zinc/87/55/84/573875584.db2.gz	ZDRRLOPXJRVVIX-UHFFFAOYSA-N	0	0	198.295	0.439	10	30		ACEERN
C=C(CC)C[C@H](NN)c1cnn(C)n1	308460595	573875659	/nfs/dbraw/zinc/87/56/59/573875659.db2.gz	GBMUVCKVKVPQGA-QMMMGPOBSA-N	0	0	195.270	0.676	10	30		ACEERN
CC(=O)ON1CCCC(=O)C1	238176373	573878006	/nfs/dbraw/zinc/87/80/06/573878006.db2.gz	RKTIKPUKTZYJBF-UHFFFAOYSA-N	0	0	157.169	0.129	10	30		ACEERN
N#Cc1cnc(N2CCC[C@@H](O)C2)o1	259624626	573877276	/nfs/dbraw/zinc/87/72/76/573877276.db2.gz	HMJRYBNRNBTNOV-SSDOTTSWSA-N	0	0	193.206	0.507	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)[C@@H](C)CC	393567586	573877293	/nfs/dbraw/zinc/87/72/93/573877293.db2.gz	WOSOCZGUSQWXFW-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@@H](C)C#N	716326840	573877421	/nfs/dbraw/zinc/87/74/21/573877421.db2.gz	DMBQYKBZMICAOY-IUCAKERBSA-N	0	0	194.234	0.301	10	30		ACEERN
Cn1c(-n2ccnc2)cnc1C#N	259575965	573877464	/nfs/dbraw/zinc/87/74/64/573877464.db2.gz	DQZMBWUYDMROKV-UHFFFAOYSA-N	0	0	173.179	0.477	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)N[C@H]1CCOC1	87312202	573877480	/nfs/dbraw/zinc/87/74/80/573877480.db2.gz	HVTCNUQXOGXVGF-SFYZADRCSA-N	0	0	197.238	0.329	10	30		ACEERN
Cc1ncnc(C)c1C[C@@H](C#N)C[NH3+]	259624652	573877503	/nfs/dbraw/zinc/87/75/03/573877503.db2.gz	HMXRZPVUNCMIBY-SECBINFHSA-N	0	0	190.250	0.734	10	30		ACEERN
N#CCc1ncn2ccoc12	238551507	573877573	/nfs/dbraw/zinc/87/75/73/573877573.db2.gz	ATPHETFALOXCSM-UHFFFAOYSA-N	0	0	147.137	0.993	10	30		ACEERN
N/N=C1/[C@@H](O)c2ccccc2N1O	238552545	573877591	/nfs/dbraw/zinc/87/75/91/573877591.db2.gz	LUYITTSGFPOTEH-SGXDDJEGSA-N	0	0	179.179	0.201	10	30		ACEERN
N#C[C@@H](C(N)=O)[C@H]1C=CCCC1	238551316	573877595	/nfs/dbraw/zinc/87/75/95/573877595.db2.gz	FJKFILXDPJLMMR-JGVFFNPUSA-N	0	0	164.208	0.968	10	30		ACEERN
CC(C)=NN1C(=O)CNC1=S	238175972	573877622	/nfs/dbraw/zinc/87/76/22/573877622.db2.gz	LQQMCZYGXBYNPP-UHFFFAOYSA-N	0	0	171.225	0.099	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)[C@H](C)CC	393567583	573877755	/nfs/dbraw/zinc/87/77/55/573877755.db2.gz	WOSOCZGUSQWXFW-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
CS[C@H](C)CN/C(N)=[NH+]/O	122976781	573877806	/nfs/dbraw/zinc/87/78/06/573877806.db2.gz	XDKCWSDWZVZQGB-SCSAIBSYSA-N	0	0	163.246	0.031	10	30		ACEERN
N#Cc1cnc(N2CCC[C@H](O)C2)o1	259624627	573877836	/nfs/dbraw/zinc/87/78/36/573877836.db2.gz	HMJRYBNRNBTNOV-ZETCQYMHSA-N	0	0	193.206	0.507	10	30		ACEERN
Cc1ncnc(C)c1C[C@H](C#N)C[NH3+]	259624653	573877915	/nfs/dbraw/zinc/87/79/15/573877915.db2.gz	HMXRZPVUNCMIBY-VIFPVBQESA-N	0	0	190.250	0.734	10	30		ACEERN
CCC#CC[C@@H]1COC(=O)N1	238175931	573877955	/nfs/dbraw/zinc/87/79/55/573877955.db2.gz	NXEYAWOKAZPGNX-SSDOTTSWSA-N	0	0	153.181	0.898	10	30		ACEERN
C[C@@H](CC#N)NC(=O)N[C@H]1CCOC1	87312214	573877967	/nfs/dbraw/zinc/87/79/67/573877967.db2.gz	JRJWTLZZMZJIHZ-YUMQZZPRSA-N	0	0	197.238	0.377	10	30		ACEERN
CN(CC#N)CC(=O)c1ccc[nH]1	308460305	573877970	/nfs/dbraw/zinc/87/79/70/573877970.db2.gz	HDWPQEFKUGLEGR-UHFFFAOYSA-N	0	0	177.207	0.653	10	30		ACEERN
NN=CC1=CC(C=O)=CC1C=NN	238552048	573877976	/nfs/dbraw/zinc/87/79/76/573877976.db2.gz	BNGGLEOYLMXKPY-HMMKTVFPSA-N	0	0	178.195	0.184	10	30		ACEERN
C=CNOC(=O)C(F)(F)F	238552429	573877991	/nfs/dbraw/zinc/87/79/91/573877991.db2.gz	ICVFEMSJGNQGRT-UHFFFAOYSA-N	0	0	155.075	0.740	10	30		ACEERN
C/[NH+]=C1/SCCN1CCC(=O)[O-]	109790319	573879912	/nfs/dbraw/zinc/87/99/12/573879912.db2.gz	OGZJYJMSKTUVEJ-BQYQJAHWSA-N	0	0	188.252	0.496	10	30		ACEERN
C#Cc1c[nH]c2nc(N)nc(C)c12	238553316	573879914	/nfs/dbraw/zinc/87/99/14/573879914.db2.gz	KDEBMVAXYQTOFX-UHFFFAOYSA-N	0	0	172.191	0.830	10	30		ACEERN
CC(C)n1c(N(C)C)nc(N)c1C#N	259217336	573879193	/nfs/dbraw/zinc/87/91/93/573879193.db2.gz	BCMQTSPQSPBOKK-UHFFFAOYSA-N	0	0	193.254	0.984	10	30		ACEERN
C[C@@H](C#N)CCO	80075712	573879220	/nfs/dbraw/zinc/87/92/20/573879220.db2.gz	XOJXZLAGXTXBEQ-RXMQYKEDSA-N	0	0	99.133	0.528	10	30		ACEERN
C=C(CC(=O)[O-])[C@H]1CC[NH2+]C1	258170449	573879313	/nfs/dbraw/zinc/87/93/13/573879313.db2.gz	LLBBORWBBYGLMG-ZETCQYMHSA-N	0	0	155.197	0.627	10	30		ACEERN
C[C@H](C#N)N1CCCN(C)C1=O	259575923	573879354	/nfs/dbraw/zinc/87/93/54/573879354.db2.gz	DQORZQMDEOSSDH-SSDOTTSWSA-N	0	0	167.212	0.656	10	30		ACEERN
C#CC1(O)C=CC(C)(O)C=C1	238176091	573879366	/nfs/dbraw/zinc/87/93/66/573879366.db2.gz	DXALMQSWGOZBCY-UHFFFAOYSA-N	0	0	150.177	0.228	10	30		ACEERN
N#Cc1cnnc(-n2cc(N)cn2)c1	307129263	573879408	/nfs/dbraw/zinc/87/94/08/573879408.db2.gz	XYOYBWIOSMHKKG-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C#CCCNC(=O)[C@H](O)[C@@H](C)CC	393567584	573879495	/nfs/dbraw/zinc/87/94/95/573879495.db2.gz	WOSOCZGUSQWXFW-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
O=C1C=C[C@@H]2CO[C@H](O)C[C@H]12	101766448	573879544	/nfs/dbraw/zinc/87/95/44/573879544.db2.gz	JPTXPKKAFNZDEY-CHKWXVPMSA-N	0	0	154.165	0.096	10	30		ACEERN
COC(=O)Cc1cncc(C)c1C#N	306750781	573879603	/nfs/dbraw/zinc/87/96/03/573879603.db2.gz	MXMQUICKTBUXQE-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
[NH3+]C1(C#CC2(C(=O)[O-])CCC2)CC1	238553216	573879669	/nfs/dbraw/zinc/87/96/69/573879669.db2.gz	QKYWUJUQHLOGOP-UHFFFAOYSA-N	0	0	179.219	0.736	10	30		ACEERN
N#C[C@@H](Cc1ccccn1)C(N)=O	238552991	573879727	/nfs/dbraw/zinc/87/97/27/573879727.db2.gz	ILNDSFSLVQBJMH-SSDOTTSWSA-N	0	0	175.191	0.249	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H](C)C#N	716326839	573879755	/nfs/dbraw/zinc/87/97/55/573879755.db2.gz	DMBQYKBZMICAOY-DTWKUNHWSA-N	0	0	194.234	0.301	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@H](C)C#N	716326838	573879876	/nfs/dbraw/zinc/87/98/76/573879876.db2.gz	DMBQYKBZMICAOY-BDAKNGLRSA-N	0	0	194.234	0.301	10	30		ACEERN
CNC(=O)CC[C@H](C)C#N	76579652	573880427	/nfs/dbraw/zinc/88/04/27/573880427.db2.gz	NZJCDEBKGRPCIY-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
Cc1c(N)c(C#N)nn1C	76573437	573880599	/nfs/dbraw/zinc/88/05/99/573880599.db2.gz	WJUNYLBLMGKWNR-UHFFFAOYSA-N	0	0	136.158	0.182	10	30		ACEERN
CC[C@@H](C#N)CC(=O)NC	76579649	573880665	/nfs/dbraw/zinc/88/06/65/573880665.db2.gz	LSROAEWCPJDLHD-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
C1=CNC(NN=Cc2ccccc2)N1	238553150	573880746	/nfs/dbraw/zinc/88/07/46/573880746.db2.gz	XMKMKNUFQLWCSZ-MDWZMJQESA-N	0	0	188.234	0.558	10	30		ACEERN
Cc1cn2c(=O)ncc(C#N)c2[nH]1	238552726	573880753	/nfs/dbraw/zinc/88/07/53/573880753.db2.gz	XFBSUBGPVFPLJV-UHFFFAOYSA-N	0	0	174.163	0.203	10	30		ACEERN
CC1(C)CC(=O)C=C1CO	238178636	573880759	/nfs/dbraw/zinc/88/07/59/573880759.db2.gz	BJNBDMVDCYAYGO-UHFFFAOYSA-N	0	0	140.182	0.904	10	30		ACEERN
CC1(C)OC[C@H](CC(C#N)C=O)O1	238177826	573880935	/nfs/dbraw/zinc/88/09/35/573880935.db2.gz	ZYYSLNMWTOPBQW-YUMQZZPRSA-N	0	0	183.207	0.867	10	30		ACEERN
C#CC[C@@H](O)C[C@H]1COC(C)(C)O1	238177913	573881120	/nfs/dbraw/zinc/88/11/20/573881120.db2.gz	XMPDUFJJAXWNDO-BDAKNGLRSA-N	0	0	184.235	0.912	10	30		ACEERN
N#C[C@@H](Cc1cccnc1)C(N)=O	238553016	573881152	/nfs/dbraw/zinc/88/11/52/573881152.db2.gz	HRMHNHBEYKQLEE-MRVPVSSYSA-N	0	0	175.191	0.249	10	30		ACEERN
CC1([C@@H](O)CC=O)CC1	238178062	573881157	/nfs/dbraw/zinc/88/11/57/573881157.db2.gz	NOWHXRRAQWVMAP-LURJTMIESA-N	0	0	128.171	0.736	10	30		ACEERN
C#C[C@@H](O)[C@@H](CC=C)C1(C)OCCO1	238178363	573883850	/nfs/dbraw/zinc/88/38/50/573883850.db2.gz	KSXYNGOMWYBUIW-NXEZZACHSA-N	0	0	196.246	0.936	10	30		ACEERN
CC(C)N=Nc1ncnc(N)n1	238177591	573883891	/nfs/dbraw/zinc/88/38/91/573883891.db2.gz	OWTATODYGLVNED-UHFFFAOYSA-N	0	0	166.188	0.262	10	30		ACEERN
CC(C)N=Nc1nnc(N)s1	238177631	573883908	/nfs/dbraw/zinc/88/39/08/573883908.db2.gz	JDTLILCZCJHJOL-UHFFFAOYSA-N	0	0	171.229	0.928	10	30		ACEERN
CC1(C)OC[C@H](OCC=O)O1	238178436	573883262	/nfs/dbraw/zinc/88/32/62/573883262.db2.gz	XRRXVTYPGNGYLD-ZCFIWIBFSA-N	0	0	160.169	0.311	10	30		ACEERN
Cc1ncc2c(N)c(C#N)oc2n1	259219806	573883264	/nfs/dbraw/zinc/88/32/64/573883264.db2.gz	BDVLSUFPODSUFL-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
CC(C)=NN[C@H]1CCC[C@H]1O	238177335	573883299	/nfs/dbraw/zinc/88/32/99/573883299.db2.gz	KVVIPSDBUPHOFC-JGVFFNPUSA-N	0	0	156.229	0.885	10	30		ACEERN
Cn1cnc2cc([C@@H](N)C=O)ccc21	259579323	573883305	/nfs/dbraw/zinc/88/33/05/573883305.db2.gz	ZDBFDRNIGRZHOX-QMMMGPOBSA-N	0	0	189.218	0.772	10	30		ACEERN
C#CCC[C@H](CO)C1(C)OCCO1	238177554	573883402	/nfs/dbraw/zinc/88/34/02/573883402.db2.gz	XLGCREWXQCMSFT-SECBINFHSA-N	0	0	184.235	0.771	10	30		ACEERN
CC1(C)CC(=O)C=C(N)[C@H]1C#N	238178075	573883501	/nfs/dbraw/zinc/88/35/01/573883501.db2.gz	MEDJKNCVBUDUQB-SSDOTTSWSA-N	0	0	164.208	0.968	10	30		ACEERN
CC1(C)CC(=O)C=C(NCC(N)=O)C1	238178125	573883565	/nfs/dbraw/zinc/88/35/65/573883565.db2.gz	SISXQWAAIMLBFK-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
CC1(C)CC(=O)C=C(N)[C@@H]1C#N	238178053	573883608	/nfs/dbraw/zinc/88/36/08/573883608.db2.gz	MEDJKNCVBUDUQB-ZETCQYMHSA-N	0	0	164.208	0.968	10	30		ACEERN
CC1(C)C=CC(=O)[C@H](O)C1	101928374	573883625	/nfs/dbraw/zinc/88/36/25/573883625.db2.gz	FKWQACMGUFRZGS-SSDOTTSWSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CC[C@@](C)(CO)C1(C)OCCO1	238178954	573883648	/nfs/dbraw/zinc/88/36/48/573883648.db2.gz	GYNIFYHSHNYNIF-VIFPVBQESA-N	0	0	184.235	0.771	10	30		ACEERN
CC(C)(C)[C@H](O)C#CC=O	238178198	573883671	/nfs/dbraw/zinc/88/36/71/573883671.db2.gz	IKANKWZSMJPTHH-SSDOTTSWSA-N	0	0	140.182	0.596	10	30		ACEERN
CCCS(=O)(=O)CS	259220630	573883716	/nfs/dbraw/zinc/88/37/16/573883716.db2.gz	MJLHTUODGIPOFA-UHFFFAOYSA-N	0	0	154.256	0.699	10	30		ACEERN
C#CC[C@H](C=O)C1(C)OCCO1	238178312	573883775	/nfs/dbraw/zinc/88/37/75/573883775.db2.gz	PKFGLBKHRUSHCP-MRVPVSSYSA-N	0	0	168.192	0.588	10	30		ACEERN
CC(C)[C@H]1OCC[C@@H](C=O)O1	238179034	573883801	/nfs/dbraw/zinc/88/38/01/573883801.db2.gz	OBPIWMQXOPZWEN-YUMQZZPRSA-N	0	0	158.197	0.973	10	30		ACEERN
C=CC(=O)[C@@H](O)CC	101867729	573883815	/nfs/dbraw/zinc/88/38/15/573883815.db2.gz	ZWFSKVZACXTELI-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=C[C@H](O)CC1(C)OCCO1	197105693	573883839	/nfs/dbraw/zinc/88/38/39/573883839.db2.gz	WBOIQOLLZLNEPS-ZETCQYMHSA-N	0	0	158.197	0.686	10	30		ACEERN
Cn1cc(-c2cc[nH]n2)nc1CC#N	259579718	573885272	/nfs/dbraw/zinc/88/52/72/573885272.db2.gz	YTYZADIHEJLPKL-UHFFFAOYSA-N	0	0	187.206	0.876	10	30		ACEERN
CC(=O)[C@@](C)(Br)C=O	238179737	573885462	/nfs/dbraw/zinc/88/54/62/573885462.db2.gz	KXXHRMOAECWWIN-YFKPBYRVSA-N	0	0	179.013	0.928	10	30		ACEERN
CCCCN1C(=O)COC[C@@H]1C#N	259218991	573885504	/nfs/dbraw/zinc/88/55/04/573885504.db2.gz	GQUIAGWCWJPVNN-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
N#C[C@@H]1C(=O)NC(=N)C12CCCC2	238560584	573885506	/nfs/dbraw/zinc/88/55/06/573885506.db2.gz	FSMIJJRMZYBNDC-ZCFIWIBFSA-N	0	0	177.207	0.794	10	30		ACEERN
N#CC[C@H]1CCCN[C@H]1C#N	238549589	573885573	/nfs/dbraw/zinc/88/55/73/573885573.db2.gz	IJXOVPDIOSIESK-SFYZADRCSA-N	0	0	149.197	0.792	10	30		ACEERN
CC1(C)OC/C(=C\C#CCO)O1	238180325	573885611	/nfs/dbraw/zinc/88/56/11/573885611.db2.gz	IOKHZNGYNJRIDW-VMPITWQZSA-N	0	0	168.192	0.649	10	30		ACEERN
Cc1nc(C#N)oc1N1CCOCC1	259220038	573885662	/nfs/dbraw/zinc/88/56/62/573885662.db2.gz	BGDVMVDDDZXSHD-UHFFFAOYSA-N	0	0	193.206	0.691	10	30		ACEERN
C=C(CC)[C@H](O)CO	238184787	573889424	/nfs/dbraw/zinc/88/94/24/573889424.db2.gz	MGMAWAZBODIPSY-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
CC1(C)O[C@@H](C=O)[C@](C)(CO)O1	238181010	573889451	/nfs/dbraw/zinc/88/94/51/573889451.db2.gz	ZBFINPUIPSESLX-XPUUQOCRSA-N	0	0	174.196	0.088	10	30		ACEERN
C=CC(=O)c1ncc[nH]1	87339293	573889560	/nfs/dbraw/zinc/88/95/60/573889560.db2.gz	HZMYHIHXCSWJHI-UHFFFAOYSA-N	0	0	122.127	0.778	10	30		ACEERN
C[C@@H](C#N)n1ccnc1C#N	87338567	573889625	/nfs/dbraw/zinc/88/96/25/573889625.db2.gz	OBHDORDDIGXGEM-LURJTMIESA-N	0	0	146.153	0.839	10	30		ACEERN
CCC(C)=C(N)N=O	238181522	573889659	/nfs/dbraw/zinc/88/96/59/573889659.db2.gz	LXKKFUFIILQNDX-UHFFFAOYSA-N	0	0	114.148	0.909	10	30		ACEERN
COCOCCC#CC=O	197113242	573889720	/nfs/dbraw/zinc/88/97/20/573889720.db2.gz	JBMJDKXSYHKTAS-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
CC(C)C#CCCN1C(=O)CC[C@H]1O	238181149	573889771	/nfs/dbraw/zinc/88/97/71/573889771.db2.gz	FWKFQUKEAJMBTF-SNVBAGLBSA-N	0	0	195.262	0.977	10	30		ACEERN
O=C[C@@H]1C=CC=N1	102226949	573889796	/nfs/dbraw/zinc/88/97/96/573889796.db2.gz	TVBNTCAWWPRETB-YFKPBYRVSA-N	0	0	95.101	0.195	10	30		ACEERN
CC(=O)CCN1CCC(=O)O1	258445574	573889893	/nfs/dbraw/zinc/88/98/93/573889893.db2.gz	FKXJGCXJSFJJSC-UHFFFAOYSA-N	0	0	157.169	0.129	10	30		ACEERN
CN[C@](C)(C#N)Cn1ccnc1C#N	87342706	573889896	/nfs/dbraw/zinc/88/98/96/573889896.db2.gz	HNVHVZSFGAQJHB-SECBINFHSA-N	0	0	189.222	0.256	10	30		ACEERN
N#CCN(CC1CC1)C(N)=O	238561624	573889915	/nfs/dbraw/zinc/88/99/15/573889915.db2.gz	FQFUHMWQBJJMOM-UHFFFAOYSA-N	0	0	153.185	0.301	10	30		ACEERN
CC[C@H](C)N1CC[C@](N)(C#N)C1	259222657	573889943	/nfs/dbraw/zinc/88/99/43/573889943.db2.gz	DBCXVDZQDXSWJN-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
N#C[C@H]1CSC12NC=CN2	238563535	573893854	/nfs/dbraw/zinc/89/38/54/573893854.db2.gz	LJGBYAMVPRIWOG-YFKPBYRVSA-N	0	0	153.210	0.191	10	30		ACEERN
C=C[C@@H](O)CC1(C)OCCO1	197105683	573893193	/nfs/dbraw/zinc/89/31/93/573893193.db2.gz	WBOIQOLLZLNEPS-SSDOTTSWSA-N	0	0	158.197	0.686	10	30		ACEERN
N#Cc1nccn1CCOCCS	87344644	573893218	/nfs/dbraw/zinc/89/32/18/573893218.db2.gz	PPLOGJNKBXTDHG-UHFFFAOYSA-N	0	0	197.263	0.701	10	30		ACEERN
CC1(C)O[C@@H](C=O)[C@@](C)(CO)O1	238180953	573893222	/nfs/dbraw/zinc/89/32/22/573893222.db2.gz	ZBFINPUIPSESLX-POYBYMJQSA-N	0	0	174.196	0.088	10	30		ACEERN
CN(C)/C=C/C(=O)c1cc[n+]([O-])cc1	144997749	573893251	/nfs/dbraw/zinc/89/32/51/573893251.db2.gz	AHUWOZFHHIDGMX-AATRIKPKSA-N	0	0	192.218	0.578	10	30		ACEERN
CC(C)C#CCCN1C(=O)CC[C@@H]1O	238181130	573893271	/nfs/dbraw/zinc/89/32/71/573893271.db2.gz	FWKFQUKEAJMBTF-JTQLQIEISA-N	0	0	195.262	0.977	10	30		ACEERN
N#Cc1c(C[NH3+])cnc(C(F)F)c1N	238563005	573893379	/nfs/dbraw/zinc/89/33/79/573893379.db2.gz	TVDQIYMVLMPKIX-UHFFFAOYSA-N	0	0	198.176	0.932	10	30		ACEERN
C[C@@H]([NH3+])c1ncc(C#N)c(=O)[n-]1	84427680	573893391	/nfs/dbraw/zinc/89/33/91/573893391.db2.gz	HBUDFTWECSGLQM-SCSAIBSYSA-N	0	0	164.168	0.074	10	30		ACEERN
C=CC(=O)C1=CC(=O)C=CC1=O	144930460	573893397	/nfs/dbraw/zinc/89/33/97/573893397.db2.gz	OZBMHHUJGLOSHT-UHFFFAOYSA-N	0	0	162.144	0.376	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)NC1CC(O)C1	84444799	573893539	/nfs/dbraw/zinc/89/35/39/573893539.db2.gz	FLKDFXIWMCNUCL-HACHORDNSA-N	0	0	196.250	0.422	10	30		ACEERN
N#C[C@H]1CSC[C@H](C#N)N1	238563601	573894945	/nfs/dbraw/zinc/89/49/45/573894945.db2.gz	DVJPDPIMBCZVSU-WDSKDSINSA-N	0	0	153.210	0.107	10	30		ACEERN
C#CCCC(=O)N[C@@H](CO)C1CC1	393568757	573895045	/nfs/dbraw/zinc/89/50/45/573895045.db2.gz	ZBLBIKDIUCLBTM-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
N#Cc1cc(C[NH3+])cc(C(=O)[O-])c1F	306358780	573895091	/nfs/dbraw/zinc/89/50/91/573895091.db2.gz	ALUQCQQEZNHTCR-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C[C@H](C#N)N(C)CC(=O)N1CCCC1	44296993	573895782	/nfs/dbraw/zinc/89/57/82/573895782.db2.gz	OXAPAGGXLQQARE-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC1CC(O)C1	84444807	573895206	/nfs/dbraw/zinc/89/52/06/573895206.db2.gz	SJAMNNQJCYWITL-KKMMWDRVSA-N	0	0	182.223	0.176	10	30		ACEERN
CC(C)NC(=O)CN(C)[C@@H](C)C#N	44290470	573895252	/nfs/dbraw/zinc/89/52/52/573895252.db2.gz	ZARKBQNWQUERMN-QMMMGPOBSA-N	0	0	183.255	0.355	10	30		ACEERN
COc1cncc(O)c1C#N	306770358	573895254	/nfs/dbraw/zinc/89/52/54/573895254.db2.gz	AVSMIOGWKNJGEM-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
CCN(CC)C(=O)CN(C)[C@@H](C)C#N	44296964	573895333	/nfs/dbraw/zinc/89/53/33/573895333.db2.gz	NUPLWWWZSRJWTN-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
O=CCc1cccnn1	102319610	573896721	/nfs/dbraw/zinc/89/67/21/573896721.db2.gz	UCOKHYMVBMNXEC-UHFFFAOYSA-N	0	0	122.127	0.218	10	30		ACEERN
N#Cc1ccc(NC2CC(O)C2)nc1	84443611	573896773	/nfs/dbraw/zinc/89/67/73/573896773.db2.gz	ZJBVHKFENUJLQG-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CC(C)(CC#N)NC(=O)[C@@H]1CCOC1	259578347	573895863	/nfs/dbraw/zinc/89/58/63/573895863.db2.gz	FFWFVDUHQKRJFC-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@H](O)[C@@H](O)CCCC	145029441	573895973	/nfs/dbraw/zinc/89/59/73/573895973.db2.gz	DOFYKPFETMIFJE-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
O=C[C@H](O)Cc1ccccc1	102299593	573895977	/nfs/dbraw/zinc/89/59/77/573895977.db2.gz	NGXPBXCMBMHKRQ-SECBINFHSA-N	0	0	150.177	0.789	10	30		ACEERN
O=C(CS)C1CCOCC1	259224303	573896034	/nfs/dbraw/zinc/89/60/34/573896034.db2.gz	OKYAHTUELNSUOX-UHFFFAOYSA-N	0	0	160.238	0.912	10	30		ACEERN
CC(C)(C#N)C(=O)NC1CC(O)C1	84444805	573896070	/nfs/dbraw/zinc/89/60/70/573896070.db2.gz	YMNHWZORZZAFHY-UHFFFAOYSA-N	0	0	182.223	0.176	10	30		ACEERN
CC(C)c1nnc2n1C[C@@H](C=O)C2	238174484	573896109	/nfs/dbraw/zinc/89/61/09/573896109.db2.gz	HCKDJWVQMWXEQF-ZETCQYMHSA-N	0	0	179.223	0.773	10	30		ACEERN
CC(C)c1nnc2n1C[C@H](C=O)C2	238174278	573896258	/nfs/dbraw/zinc/89/62/58/573896258.db2.gz	HCKDJWVQMWXEQF-SSDOTTSWSA-N	0	0	179.223	0.773	10	30		ACEERN
C#C[C@H](O)CC1(C)OCCO1	238174341	573896487	/nfs/dbraw/zinc/89/64/87/573896487.db2.gz	IUAIBBVRUBPCDV-ZETCQYMHSA-N	0	0	156.181	0.134	10	30		ACEERN
CC1(C)OC[C@@H]([C@@H](O)CC=O)O1	238174857	573896528	/nfs/dbraw/zinc/89/65/28/573896528.db2.gz	SBEHNBXMINSOFT-BQBZGAKWSA-N	0	0	174.196	0.088	10	30		ACEERN
CC(C)NC(=O)CN(C)[C@H](C)C#N	44290474	573896623	/nfs/dbraw/zinc/89/66/23/573896623.db2.gz	ZARKBQNWQUERMN-MRVPVSSYSA-N	0	0	183.255	0.355	10	30		ACEERN
N#Cc1nccnc1N1CC=CC1	306770656	573896659	/nfs/dbraw/zinc/89/66/59/573896659.db2.gz	QTYNCKNOCPTISO-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
CCC#CCNC(=O)CS	238174895	573897757	/nfs/dbraw/zinc/89/77/57/573897757.db2.gz	RFBXRTNOBHGOES-UHFFFAOYSA-N	0	0	157.238	0.446	10	30		ACEERN
C#CCCC(=O)N[C@H](CO)C1CC1	393568754	573897814	/nfs/dbraw/zinc/89/78/14/573897814.db2.gz	ZBLBIKDIUCLBTM-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CC1(C)OC[C@@H](OCC=O)O1	238174048	573897857	/nfs/dbraw/zinc/89/78/57/573897857.db2.gz	XRRXVTYPGNGYLD-LURJTMIESA-N	0	0	160.169	0.311	10	30		ACEERN
CCC#CCCOC(=O)NC(N)=O	238174531	573897908	/nfs/dbraw/zinc/89/79/08/573897908.db2.gz	PJYUKUBKQZAECP-UHFFFAOYSA-N	0	0	184.195	0.595	10	30		ACEERN
CCN(CC)C(=O)CN(C)[C@H](C)C#N	44296969	573897914	/nfs/dbraw/zinc/89/79/14/573897914.db2.gz	NUPLWWWZSRJWTN-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
N#Cc1cnc(NC2CC(O)C2)cn1	84443825	573897972	/nfs/dbraw/zinc/89/79/72/573897972.db2.gz	GENKJRKWQHRFAM-UHFFFAOYSA-N	0	0	190.206	0.283	10	30		ACEERN
CN(CC#N)CC1CC(O)C1	84451954	573898144	/nfs/dbraw/zinc/89/81/44/573898144.db2.gz	NGUMYYYMOYCOHX-UHFFFAOYSA-N	0	0	154.213	0.213	10	30		ACEERN
CCCNC(=O)CN(C)[C@@H](C)C#N	44287124	573898158	/nfs/dbraw/zinc/89/81/58/573898158.db2.gz	QTSILXCQCZDOTE-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
N#CC1(C(=O)c2cc[nH]c2)COC1	259221981	573898167	/nfs/dbraw/zinc/89/81/67/573898167.db2.gz	UHBMLHUOMWOPCG-UHFFFAOYSA-N	0	0	176.175	0.738	10	30		ACEERN
C#C[C@H](O)[C@H](O)CCCC	145029247	573898187	/nfs/dbraw/zinc/89/81/87/573898187.db2.gz	DOFYKPFETMIFJE-JGVFFNPUSA-N	0	0	142.198	0.532	10	30		ACEERN
CCN[C@H](C#N)[C@@H](C)N1CC[C@@H](F)C1	689895159	573898341	/nfs/dbraw/zinc/89/83/41/573898341.db2.gz	LUKDXUYJGSZSKD-OPRDCNLKSA-N	0	0	199.273	0.920	10	30		ACEERN
N#Cc1nc(C(N)=O)n2c1CCCC2	259224482	573898375	/nfs/dbraw/zinc/89/83/75/573898375.db2.gz	CAYIOZGGNTVHQE-UHFFFAOYSA-N	0	0	190.206	0.190	10	30		ACEERN
C=CCOC(=O)N[C@H](C)C=O	222112011	573898442	/nfs/dbraw/zinc/89/84/42/573898442.db2.gz	SSXNUPSLYQXDQL-ZCFIWIBFSA-N	0	0	157.169	0.486	10	30		ACEERN
CN(CC#N)C(=O)Cc1cocn1	259583999	573900251	/nfs/dbraw/zinc/90/02/51/573900251.db2.gz	FZSORTKWLRBBQP-UHFFFAOYSA-N	0	0	179.179	0.199	10	30		ACEERN
C[C@H](C#N)N(C)CC1CC(O)C1	84451949	573900264	/nfs/dbraw/zinc/90/02/64/573900264.db2.gz	VHFCCDQFRRWZOD-AFPNSQJFSA-N	0	0	168.240	0.601	10	30		ACEERN
CC(C)n1ncnc1C#N	238189919	573900268	/nfs/dbraw/zinc/90/02/68/573900268.db2.gz	ZBXIMBFBXSWBJN-UHFFFAOYSA-N	0	0	136.158	0.731	10	30		ACEERN
CC(C)(C#N)C(=O)NCC1CC(O)C1	84449659	573900275	/nfs/dbraw/zinc/90/02/75/573900275.db2.gz	KQHPDGYAWFPWMG-UHFFFAOYSA-N	0	0	196.250	0.423	10	30		ACEERN
Cc1nc(C(=O)N[C@H](C)C#N)oc1C	259583741	573900289	/nfs/dbraw/zinc/90/02/89/573900289.db2.gz	FXMPWPXWTMIGNN-RXMQYKEDSA-N	0	0	193.206	0.933	10	30		ACEERN
C#CCC(=O)[C@@H]1OC1(C)C	238189816	573900408	/nfs/dbraw/zinc/90/04/08/573900408.db2.gz	WCNWORGDFDGXQN-ZETCQYMHSA-N	0	0	138.166	0.756	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CCC[NH2+]1	258175264	573900588	/nfs/dbraw/zinc/90/05/88/573900588.db2.gz	LTTQBZRNBFKLJH-LURJTMIESA-N	0	0	141.170	0.379	10	30		ACEERN
CN(CCC#N)C(=O)c1cnoc1	259583697	573900633	/nfs/dbraw/zinc/90/06/33/573900633.db2.gz	FXCSLPARWOMQMF-UHFFFAOYSA-N	0	0	179.179	0.660	10	30		ACEERN
CC1(C)O[C@@H]2OC=CC(=O)[C@H]2O1	238190562	573900693	/nfs/dbraw/zinc/90/06/93/573900693.db2.gz	FMHIPYMTZNAGCS-RQJHMYQMSA-N	0	0	170.164	0.577	10	30		ACEERN
CCC#CC[C@@H](CO)OC	238175436	573900736	/nfs/dbraw/zinc/90/07/36/573900736.db2.gz	JAZGDYDAHGWEOO-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
N#Cc1cnc([C@H]2CCC[NH2+]2)[n-]c1=O	84451894	573900787	/nfs/dbraw/zinc/90/07/87/573900787.db2.gz	DWZYYYWNFAFHCY-SSDOTTSWSA-N	0	0	190.206	0.478	10	30		ACEERN
CSCC[C@H](C#N)CO	123031425	573900857	/nfs/dbraw/zinc/90/08/57/573900857.db2.gz	ICTADBHEXXENOF-ZCFIWIBFSA-N	0	0	145.227	0.872	10	30		ACEERN
N#Cc1cnc([C@@H]2CCC[NH2+]2)[n-]c1=O	84451892	573900860	/nfs/dbraw/zinc/90/08/60/573900860.db2.gz	DWZYYYWNFAFHCY-ZETCQYMHSA-N	0	0	190.206	0.478	10	30		ACEERN
Cn1c(=O)c2c(C#N)cccc2n1C	257902705	573902515	/nfs/dbraw/zinc/90/25/15/573902515.db2.gz	PCROAMLFZBITGZ-UHFFFAOYSA-N	0	0	187.202	0.749	10	30		ACEERN
N#C[C@@H](F)[C@@H]1CCOC1	259231290	573902575	/nfs/dbraw/zinc/90/25/75/573902575.db2.gz	KHQKGHWTIMURQA-PHDIDXHHSA-N	0	0	129.134	0.885	10	30		ACEERN
N#C[C@H](F)[C@@H]1CCOC1	259231346	573901845	/nfs/dbraw/zinc/90/18/45/573901845.db2.gz	KHQKGHWTIMURQA-RITPCOANSA-N	0	0	129.134	0.885	10	30		ACEERN
N#C[C@@H]1NCC[C@@]12CCSC2	259584002	573902049	/nfs/dbraw/zinc/90/20/49/573902049.db2.gz	KPYSRBAZWITWCV-YUMQZZPRSA-N	0	0	168.265	0.995	10	30		ACEERN
O=CCc1noc(C[C@@H]2CCCO2)n1	258176102	573902064	/nfs/dbraw/zinc/90/20/64/573902064.db2.gz	XSUAOYWARBKUKU-ZETCQYMHSA-N	0	0	196.206	0.533	10	30		ACEERN
N#C[C@H]1NCC[C@@]12CCSC2	259583998	573902077	/nfs/dbraw/zinc/90/20/77/573902077.db2.gz	KPYSRBAZWITWCV-SFYZADRCSA-N	0	0	168.265	0.995	10	30		ACEERN
C=C1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1C=O	238190995	573902150	/nfs/dbraw/zinc/90/21/50/573902150.db2.gz	DYBKGCNQAAWLTB-FXQIFTODSA-N	0	0	184.191	0.618	10	30		ACEERN
CC(=O)OC(C)(C)CN(C)CC#N	308461030	573902164	/nfs/dbraw/zinc/90/21/64/573902164.db2.gz	HNDZHKMCFGTYDX-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
N[C@H](S)c1cccnc1	259230348	573902188	/nfs/dbraw/zinc/90/21/88/573902188.db2.gz	FNWRZJSHJIXOOI-ZCFIWIBFSA-N	0	0	140.211	0.969	10	30		ACEERN
Cc1nc(C(=O)N[C@@H](C)C#N)oc1C	259583745	573902309	/nfs/dbraw/zinc/90/23/09/573902309.db2.gz	FXMPWPXWTMIGNN-YFKPBYRVSA-N	0	0	193.206	0.933	10	30		ACEERN
C=C1O[C@H]2OC(C)(C)O[C@@H]2C1=O	238190375	573902356	/nfs/dbraw/zinc/90/23/56/573902356.db2.gz	NCZWJSMZPOSSFY-RQJHMYQMSA-N	0	0	170.164	0.577	10	30		ACEERN
CC(C)=[N+]([O-])O	100108896	573902378	/nfs/dbraw/zinc/90/23/78/573902378.db2.gz	QCPZJXLFYKKIOB-UHFFFAOYSA-N	0	0	89.094	0.367	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H](CO)CC1	306773957	573902450	/nfs/dbraw/zinc/90/24/50/573902450.db2.gz	VERPQAPALHKCSM-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
COC(OC)C(=O)C=CO	205791212	573904217	/nfs/dbraw/zinc/90/42/17/573904217.db2.gz	FHLFKGSHGBOZOB-ARJAWSKDSA-N	0	0	146.142	0.246	10	30		ACEERN
N/C(Cc1nccs1)=N\O	87376514	573904289	/nfs/dbraw/zinc/90/42/89/573904289.db2.gz	BRKDCPNAYGAYJA-UHFFFAOYSA-N	0	0	157.198	0.432	10	30		ACEERN
N#C[C@@H]1CCCN(c2nnns2)C1	259224917	573904290	/nfs/dbraw/zinc/90/42/90/573904290.db2.gz	BDPVQYFBZBLHDA-LURJTMIESA-N	0	0	195.251	0.673	10	30		ACEERN
CCN(C[C@H](C#N)NC)[C@@H]1CCOC1	308461857	573904529	/nfs/dbraw/zinc/90/45/29/573904529.db2.gz	DQGXPCVYDODHPR-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CCC(=O)C1=C(O)C(=O)OC1	238191955	573904601	/nfs/dbraw/zinc/90/46/01/573904601.db2.gz	GWNYRNCGQLDKDD-UHFFFAOYSA-N	0	0	156.137	0.334	10	30		ACEERN
C=C1C(=O)C(C)(CO)C(=O)C1C	238192791	573904625	/nfs/dbraw/zinc/90/46/25/573904625.db2.gz	UGVMWLOHZRCZNE-UHFFFAOYSA-N	0	0	168.192	0.473	10	30		ACEERN
N#C[C@H]1CCCN(c2nnns2)C1	259224918	573904659	/nfs/dbraw/zinc/90/46/59/573904659.db2.gz	BDPVQYFBZBLHDA-ZCFIWIBFSA-N	0	0	195.251	0.673	10	30		ACEERN
CC1=C(C)[C@H](O)C=CC1=O	238192866	573904666	/nfs/dbraw/zinc/90/46/66/573904666.db2.gz	ARVDHJKGVUVZER-SSDOTTSWSA-N	0	0	138.166	0.823	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@H]1C(C)(C)O	238191797	573904687	/nfs/dbraw/zinc/90/46/87/573904687.db2.gz	OZEMNUQPFATJIM-WDSKDSINSA-N	0	0	155.197	0.058	10	30		ACEERN
CC1(C)O[C@@H]2[C@@H](O)C=C[C@@]2(C=O)O1	238192767	573904813	/nfs/dbraw/zinc/90/48/13/573904813.db2.gz	OHYQUAGRIPJBKB-OOZYFLPDSA-N	0	0	184.191	0.006	10	30		ACEERN
CC1=C(C)C(=O)C(CO)(CO)C1	238192812	573904841	/nfs/dbraw/zinc/90/48/41/573904841.db2.gz	CKLNSTLYECZTEZ-UHFFFAOYSA-N	0	0	170.208	0.267	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+]C[C@@H]1CC(=O)[O-]	222781082	573906143	/nfs/dbraw/zinc/90/61/43/573906143.db2.gz	KLQTVXGBKLYWRK-YUMQZZPRSA-N	0	0	169.224	0.873	10	30		ACEERN
CC1=C(C)[C@@H](O)C=CC1=O	238192850	573906160	/nfs/dbraw/zinc/90/61/60/573906160.db2.gz	ARVDHJKGVUVZER-ZETCQYMHSA-N	0	0	138.166	0.823	10	30		ACEERN
C#CCONCCOCC(F)(F)F	308461645	573906237	/nfs/dbraw/zinc/90/62/37/573906237.db2.gz	HSHJWBFOZVPNEB-UHFFFAOYSA-N	0	0	197.156	0.720	10	30		ACEERN
CCC(=O)C1=C(O)C(=O)O[C@H]1C	238191995	573906238	/nfs/dbraw/zinc/90/62/38/573906238.db2.gz	PVYGQFAVYCDUJK-BYPYZUCNSA-N	0	0	170.164	0.723	10	30		ACEERN
CC#CC#CC#C/C=C1/C=C[C@H](CO)O1	308779880	573906282	/nfs/dbraw/zinc/90/62/82/573906282.db2.gz	UJVLLRBJBMWPIW-LLBKUYECSA-N	0	0	198.221	0.848	10	30		ACEERN
C=CC[C@@H](NN)c1ncnn1CCC	308461933	573906288	/nfs/dbraw/zinc/90/62/88/573906288.db2.gz	GMTSGDLPOYZMBD-MRVPVSSYSA-N	0	0	195.270	0.769	10	30		ACEERN
N#C/C=N/N1CCCCC1	222787057	573906321	/nfs/dbraw/zinc/90/63/21/573906321.db2.gz	HONOCWIOWDCIMS-WEVVVXLNSA-N	0	0	137.186	0.982	10	30		ACEERN
Cc1csc(C[C@H](O)C=O)n1	87394575	573906330	/nfs/dbraw/zinc/90/63/30/573906330.db2.gz	GHPBBCRJPIJWOQ-LURJTMIESA-N	0	0	171.221	0.554	10	30		ACEERN
CC#CC#CC#C/C=C1/C=C[C@@H](CO)O1	308779879	573906350	/nfs/dbraw/zinc/90/63/50/573906350.db2.gz	UJVLLRBJBMWPIW-FSBNRTBOSA-N	0	0	198.221	0.848	10	30		ACEERN
C#Cc1cnn(C)c1C[NH2+]CC	642821586	573906402	/nfs/dbraw/zinc/90/64/02/573906402.db2.gz	WMTWAPYVVVXBPY-UHFFFAOYSA-N	0	0	162.216	0.218	10	30		ACEERN
CC(C)[C@@]1(C(N)=O)O[C@H]1C	45795768	573906515	/nfs/dbraw/zinc/90/65/15/573906515.db2.gz	MKSWQHXMTVEOQA-CAHLUQPWSA-N	0	0	143.186	0.285	10	30		ACEERN
N#Cc1ccc(N2CCC(=O)C2)cn1	306798808	573906540	/nfs/dbraw/zinc/90/65/40/573906540.db2.gz	DHMGFAYTTARRMZ-UHFFFAOYSA-N	0	0	187.202	0.732	10	30		ACEERN
N#Cc1ccc2c(c1)C(=O)N[C@H]2O	306370100	573906567	/nfs/dbraw/zinc/90/65/67/573906567.db2.gz	NCWJNNIZAADOFC-QMMMGPOBSA-N	0	0	174.159	0.293	10	30		ACEERN
Cc1cn(C)nc1C(=O)NCCC#N	259580038	573906630	/nfs/dbraw/zinc/90/66/30/573906630.db2.gz	FNAUMGFOVTXEPD-UHFFFAOYSA-N	0	0	192.222	0.372	10	30		ACEERN
N#Cc1c2c(nn1C1CC1)CNC2	257895939	573906644	/nfs/dbraw/zinc/90/66/44/573906644.db2.gz	OFTBJCAZQCZJJB-UHFFFAOYSA-N	0	0	174.207	0.693	10	30		ACEERN
COC(=O)[C@H]1CN(CC#N)C[C@@H]1C	87400431	573906650	/nfs/dbraw/zinc/90/66/50/573906650.db2.gz	YVTUALDPIPKFSI-YUMQZZPRSA-N	0	0	182.223	0.251	10	30		ACEERN
CN1Cc2c(C#N)nn(C)c2C1	258453456	573906665	/nfs/dbraw/zinc/90/66/65/573906665.db2.gz	GIZPQMNZHMPTIK-UHFFFAOYSA-N	0	0	162.196	0.237	10	30		ACEERN
OCC#CC#Cc1ccc(C=NO)cc1	308779464	573906684	/nfs/dbraw/zinc/90/66/84/573906684.db2.gz	KUCIRLNLRCVROU-UHFFFAOYSA-N	0	0	199.209	0.842	10	30		ACEERN
C=CCCc1nnc([C@H](N)COC)o1	238382858	573906693	/nfs/dbraw/zinc/90/66/93/573906693.db2.gz	BXLFNZJBCQWSOQ-SSDOTTSWSA-N	0	0	197.238	0.834	10	30		ACEERN
CC1=C(C)[C@H]2COC(=O)[C@H]2C1=O	238194553	573906698	/nfs/dbraw/zinc/90/66/98/573906698.db2.gz	IIJZSHPRHJOEJC-RNFRBKRXSA-N	0	0	166.176	0.695	10	30		ACEERN
C[C@H]1CC(=O)[C@@H](CC#N)CN1C	259580202	573906726	/nfs/dbraw/zinc/90/67/26/573906726.db2.gz	KEJRXMXIELXRRT-YUMQZZPRSA-N	0	0	166.224	0.809	10	30		ACEERN
O=CCCN1O[C@H](C2CCC2)CC1=O	257896145	573906784	/nfs/dbraw/zinc/90/67/84/573906784.db2.gz	XZSWALIXAGSYBS-VIFPVBQESA-N	0	0	197.234	0.908	10	30		ACEERN
O=C1C=C[C@@H]2CO[C@H](O)C[C@@H]12	80720149	573906847	/nfs/dbraw/zinc/90/68/47/573906847.db2.gz	JPTXPKKAFNZDEY-JKMUOGBPSA-N	0	0	154.165	0.096	10	30		ACEERN
C[C@@](O)(C=O)c1cccc(O)c1	258450222	573908335	/nfs/dbraw/zinc/90/83/35/573908335.db2.gz	FUIZSMNKEXLZOV-SECBINFHSA-N	0	0	166.176	0.799	10	30		ACEERN
CN1CCCc2nc(C#N)cnc21	259579972	573908387	/nfs/dbraw/zinc/90/83/87/573908387.db2.gz	FDMDOWPJQYSLTA-UHFFFAOYSA-N	0	0	174.207	0.731	10	30		ACEERN
CC1(C)O[C@H]2[C@H](C=O)C[C@@H](O)[C@H]2O1	238193688	573908475	/nfs/dbraw/zinc/90/84/75/573908475.db2.gz	YLDRSCNKWCMPQO-FKSUSPILSA-N	0	0	186.207	0.086	10	30		ACEERN
CC1=C(C)[C@H]2COC(=O)[C@@H]2C1=O	238193977	573908516	/nfs/dbraw/zinc/90/85/16/573908516.db2.gz	IIJZSHPRHJOEJC-RQJHMYQMSA-N	0	0	166.176	0.695	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(F)c(N)n1	717573515	573908637	/nfs/dbraw/zinc/90/86/37/573908637.db2.gz	DQSBFPFXTZOZKW-YFKPBYRVSA-N	0	0	198.201	0.157	10	30		ACEERN
CC1=C(C)[C@@H]2COC(=O)[C@H]2C1=O	238194582	573908699	/nfs/dbraw/zinc/90/86/99/573908699.db2.gz	IIJZSHPRHJOEJC-NKWVEPMBSA-N	0	0	166.176	0.695	10	30		ACEERN
C#CCOCOCCCCO	205473909	573908745	/nfs/dbraw/zinc/90/87/45/573908745.db2.gz	XVWPZMBONYZTQW-UHFFFAOYSA-N	0	0	158.197	0.383	10	30		ACEERN
CN(CC#N)CC[C@@H]1CCOC1=O	308462321	573908747	/nfs/dbraw/zinc/90/87/47/573908747.db2.gz	HXTXGYZFSOCUQH-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
COc1ncccc1C/C(N)=N/O	87415021	573908852	/nfs/dbraw/zinc/90/88/52/573908852.db2.gz	SIZSEBQGKDMHFY-UHFFFAOYSA-N	0	0	181.195	0.379	10	30		ACEERN
CC1(C)O[C@H](CC=O)[C@H]([C@@H]2CO2)O1	238194320	573908896	/nfs/dbraw/zinc/90/88/96/573908896.db2.gz	JZSCHAZRRSSXPQ-GJMOJQLCSA-N	0	0	186.207	0.494	10	30		ACEERN
C=CCN1CC[C@H]([NH2+]CCC(=O)[O-])C1	259233998	573908903	/nfs/dbraw/zinc/90/89/03/573908903.db2.gz	HNHAVKHUIXJVQT-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
N#CCNC(=O)Cn1cccc1	84728322	573909026	/nfs/dbraw/zinc/90/90/26/573909026.db2.gz	QHSXNWMKJUDVGA-UHFFFAOYSA-N	0	0	163.180	0.128	10	30		ACEERN
CCCN(CC#N)C(=O)COC	44372524	573909053	/nfs/dbraw/zinc/90/90/53/573909053.db2.gz	FGMOIQWZRDVCGE-UHFFFAOYSA-N	0	0	170.212	0.395	10	30		ACEERN
N#Cc1nc2cc(CO)ccc2[nH]1	306799463	573909216	/nfs/dbraw/zinc/90/92/16/573909216.db2.gz	FWEXETYYWKIEKY-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
CCN(CC#N)S(=O)(=O)C(C)C	44411888	573909243	/nfs/dbraw/zinc/90/92/43/573909243.db2.gz	AROFAHQCBHAZBY-UHFFFAOYSA-N	0	0	190.268	0.570	10	30		ACEERN
Cc1nn2cc(C=O)cnc2c1C#N	257898103	573909884	/nfs/dbraw/zinc/90/98/84/573909884.db2.gz	OMTYLOXJUQEWRB-UHFFFAOYSA-N	0	0	186.174	0.722	10	30		ACEERN
N#CCCn1ncc([N+](=O)[O-])c1N	87418651	573909934	/nfs/dbraw/zinc/90/99/34/573909934.db2.gz	PLZSPEXOJZQAAZ-UHFFFAOYSA-N	0	0	181.155	0.287	10	30		ACEERN
CC(C)(C#N)N1CC[C@@H](CCO)C1	306367642	573910057	/nfs/dbraw/zinc/91/00/57/573910057.db2.gz	HJPSVJLZIVSMEB-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C#CC[C@H](COC)N[C@H](C)C(=O)OC	716838650	573910068	/nfs/dbraw/zinc/91/00/68/573910068.db2.gz	LCQMYCYFHPLAOK-RKDXNWHRSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CCCC[C@@H](NN)c1ccnnc1	161012303	573910139	/nfs/dbraw/zinc/91/01/39/573910139.db2.gz	PPJUSTSYGBUZEY-SNVBAGLBSA-N	0	0	190.250	0.785	10	30		ACEERN
C#CCCC[C@H](NN)c1ccnnc1	161012189	573910176	/nfs/dbraw/zinc/91/01/76/573910176.db2.gz	PPJUSTSYGBUZEY-JTQLQIEISA-N	0	0	190.250	0.785	10	30		ACEERN
CCC[N@@H+](C/C(N)=N\O)CC1CC1	44384039	573910191	/nfs/dbraw/zinc/91/01/91/573910191.db2.gz	IAVVEAVNJCEHIK-UHFFFAOYSA-N	0	0	185.271	0.855	10	30		ACEERN
Cc1c(C=NNC2CC2)cnn1C	393570058	573910237	/nfs/dbraw/zinc/91/02/37/573910237.db2.gz	UXQFITQUFVBKKR-UHFFFAOYSA-N	0	0	178.239	0.814	10	30		ACEERN
C=CC[C@H]1C[C@H](O)CN1C(=O)OC	393570535	573910265	/nfs/dbraw/zinc/91/02/65/573910265.db2.gz	WTFGSXAWPYATRX-YUMQZZPRSA-N	0	0	185.223	0.764	10	30		ACEERN
N#Cc1ncn([C@H]2CCC[C@@H]2O)n1	61842423	573910294	/nfs/dbraw/zinc/91/02/94/573910294.db2.gz	RLBNRLOGHVHRDS-BQBZGAKWSA-N	0	0	178.195	0.236	10	30		ACEERN
CC1(C)O[C@@H](CO)[C@@H](CC=O)O1	238182430	573910355	/nfs/dbraw/zinc/91/03/55/573910355.db2.gz	VAJLFUYSFILYGN-RQJHMYQMSA-N	0	0	174.196	0.088	10	30		ACEERN
CC1(C)OC[C@H](C[C@H]2O[C@@H]2C=O)O1	238183435	573910380	/nfs/dbraw/zinc/91/03/80/573910380.db2.gz	CRPZDMKJMCSXRQ-XLPZGREQSA-N	0	0	186.207	0.494	10	30		ACEERN
C#CC[C@H](NN)[C@@H](CC)OC	123061847	573910396	/nfs/dbraw/zinc/91/03/96/573910396.db2.gz	CEOVMABBXUEYLM-JGVFFNPUSA-N	0	0	156.229	0.267	10	30		ACEERN
C[N@H+](CCOCC1CC1)C[C@H]1CO1	87399405	573910580	/nfs/dbraw/zinc/91/05/80/573910580.db2.gz	PABBAFZHYZNNNU-JTQLQIEISA-N	0	0	185.267	0.744	10	30		ACEERN
CC(=O)[C@@]1(C)O[C@@]12C=CC=CC2=O	238183905	573910808	/nfs/dbraw/zinc/91/08/08/573910808.db2.gz	ADEKDWKGMMVLFC-NXEZZACHSA-N	0	0	178.187	0.798	10	30		ACEERN
C=CCN1C=CC(=O)C[C@H]1[C@@H](O)C=C	238721420	573910874	/nfs/dbraw/zinc/91/08/74/573910874.db2.gz	JTPBUUJYZXGXKE-QWRGUYRKSA-N	0	0	193.246	0.876	10	30		ACEERN
C=C(Cl)Cn1ccc(=O)[nH]c1=O	84728203	573910942	/nfs/dbraw/zinc/91/09/42/573910942.db2.gz	MFCCFXUWWDRERY-UHFFFAOYSA-N	0	0	186.598	0.289	10	30		ACEERN
COCCN1C(=O)C[C@@H](C#N)C1(C)C	259233685	573911028	/nfs/dbraw/zinc/91/10/28/573911028.db2.gz	LEJQAAWIFQWOHL-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
O=CCN1CCCC(=O)N1C1CC1	257896657	573911056	/nfs/dbraw/zinc/91/10/56/573911056.db2.gz	OGAZXTBPAKKNBR-UHFFFAOYSA-N	0	0	182.223	0.187	10	30		ACEERN
CCNC(=O)c1ccnc(CC#N)c1	259003067	573911331	/nfs/dbraw/zinc/91/13/31/573911331.db2.gz	QIZBELJRXWRGTN-UHFFFAOYSA-N	0	0	189.218	0.897	10	30		ACEERN
N#CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O	103032084	573911516	/nfs/dbraw/zinc/91/15/16/573911516.db2.gz	AUXPJUFOIMPZBD-HTQZYQBOSA-N	0	0	192.218	0.685	10	30		ACEERN
N#Cc1cc2c(o1)COC[C@H]2O	259581135	573912795	/nfs/dbraw/zinc/91/27/95/573912795.db2.gz	KFLNIXYVZNESJJ-SSDOTTSWSA-N	0	0	165.148	0.715	10	30		ACEERN
N#CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	103031119	573912887	/nfs/dbraw/zinc/91/28/87/573912887.db2.gz	NMXFEBDNIJRTBL-YUMQZZPRSA-N	0	0	190.202	0.461	10	30		ACEERN
C#CCC(=O)[C@H]1OC1(C)C	238183566	573912901	/nfs/dbraw/zinc/91/29/01/573912901.db2.gz	WCNWORGDFDGXQN-SSDOTTSWSA-N	0	0	138.166	0.756	10	30		ACEERN
CC(=O)[C@@]1(C)O[C@]12C=CC=CC2=O	238183935	573912921	/nfs/dbraw/zinc/91/29/21/573912921.db2.gz	ADEKDWKGMMVLFC-ZJUUUORDSA-N	0	0	178.187	0.798	10	30		ACEERN
CCc1cnc(N(C)CC#N)nc1	259580593	573913333	/nfs/dbraw/zinc/91/33/33/573913333.db2.gz	VQGKDQLDJFFZOI-UHFFFAOYSA-N	0	0	176.223	0.999	10	30		ACEERN
N#Cc1ncn([C@@H]2CCC[C@@H]2O)n1	61842422	573913371	/nfs/dbraw/zinc/91/33/71/573913371.db2.gz	RLBNRLOGHVHRDS-RQJHMYQMSA-N	0	0	178.195	0.236	10	30		ACEERN
N#Cc1c(F)ccnc1N	306803384	573916467	/nfs/dbraw/zinc/91/64/67/573916467.db2.gz	AJWVHAHPNZQNPF-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C[C@H](O)[C@H]1CCCC[N@@H+]1[C@H](C)C=O	688731323	573916484	/nfs/dbraw/zinc/91/64/84/573916484.db2.gz	NYHZVRHGIRDMPF-KXUCPTDWSA-N	0	0	185.267	0.809	10	30		ACEERN
COCCOC[C@@H]1CC[C@H](C=O)O1	393571719	573916578	/nfs/dbraw/zinc/91/65/78/573916578.db2.gz	ZTAXHRUVSLVJEQ-BDAKNGLRSA-N	0	0	188.223	0.396	10	30		ACEERN
N#C[C@H](N)c1nccc2c1CCO2	259581471	573916678	/nfs/dbraw/zinc/91/66/78/573916678.db2.gz	FHTMNYOMLXFXQI-ZETCQYMHSA-N	0	0	175.191	0.540	10	30		ACEERN
C#CCNC(=O)N(CC)C[C@H](C)O	308462690	573916886	/nfs/dbraw/zinc/91/68/86/573916886.db2.gz	IBRQTIOAFNHEDW-QMMMGPOBSA-N	0	0	184.239	0.032	10	30		ACEERN
CCC(=O)C=CN	197134953	573916933	/nfs/dbraw/zinc/91/69/33/573916933.db2.gz	KZUBNLGUGZTIMZ-ARJAWSKDSA-N	0	0	99.133	0.438	10	30		ACEERN
C[C@H](O)[C@H]1CCCC[N@@H+]1[C@@H](C)C=O	688731324	573917026	/nfs/dbraw/zinc/91/70/26/573917026.db2.gz	NYHZVRHGIRDMPF-LPEHRKFASA-N	0	0	185.267	0.809	10	30		ACEERN
C[C@H](O)[C@@H]1CCCC[N@@H+]1[C@@H](C)C=O	688731322	573917112	/nfs/dbraw/zinc/91/71/12/573917112.db2.gz	NYHZVRHGIRDMPF-GUBZILKMSA-N	0	0	185.267	0.809	10	30		ACEERN
C#CCC(=O)COCCOC	234645413	573917142	/nfs/dbraw/zinc/91/71/42/573917142.db2.gz	AKWAXGOABFEJJE-UHFFFAOYSA-N	0	0	156.181	0.242	10	30		ACEERN
CC(C)(O)[C@@H](S)CCO	238184686	573917191	/nfs/dbraw/zinc/91/71/91/573917191.db2.gz	JSMBAMKUXDCYRP-YFKPBYRVSA-N	0	0	150.243	0.438	10	30		ACEERN
COC(=O)N1[C@@H](C=O)COC1(C)C	80831396	573917223	/nfs/dbraw/zinc/91/72/23/573917223.db2.gz	ADVGFXISNSPOLA-LURJTMIESA-N	0	0	187.195	0.389	10	30		ACEERN
CCN1CCC[C@@](N)(C#N)C1	259236380	573917227	/nfs/dbraw/zinc/91/72/27/573917227.db2.gz	HPVPNKJGSMMHIK-MRVPVSSYSA-N	0	0	153.229	0.323	10	30		ACEERN
Cc1n[nH]c(C(=O)N[C@H](C)CC#N)n1	87448759	573917329	/nfs/dbraw/zinc/91/73/29/573917329.db2.gz	NVZHWAIVMASGNQ-RXMQYKEDSA-N	0	0	193.210	0.145	10	30		ACEERN
Cc1n[nH]c(C(=O)NC[C@@H](C)C#N)n1	87448932	573917286	/nfs/dbraw/zinc/91/72/86/573917286.db2.gz	JTDICLGUFQXVGG-YFKPBYRVSA-N	0	0	193.210	0.003	10	30		ACEERN
C=C1[C@H](C)C(=O)N[C@@]1(C)C(=O)OC	197135113	573917291	/nfs/dbraw/zinc/91/72/91/573917291.db2.gz	ZMFLKVSSPAVJFA-SSDLBLMSSA-N	0	0	183.207	0.240	10	30		ACEERN
COC(=O)N1[C@H](C=O)COC1(C)C	80831392	573916424	/nfs/dbraw/zinc/91/64/24/573916424.db2.gz	ADVGFXISNSPOLA-ZCFIWIBFSA-N	0	0	187.195	0.389	10	30		ACEERN
CCC1([C@H]2N=C(NC)NC2=O)CCC1	686132111	573919147	/nfs/dbraw/zinc/91/91/47/573919147.db2.gz	MREOZCDMHMPSLD-ZETCQYMHSA-N	0	0	195.266	0.641	10	30		ACEERN
Cc1cnn(CCCC#N)c(=O)c1	235801008	573918316	/nfs/dbraw/zinc/91/83/16/573918316.db2.gz	SOJDFZXRXBBRAL-UHFFFAOYSA-N	0	0	177.207	0.856	10	30		ACEERN
CC(C)(O)[C@@H]1CC[C@@](C)(C=O)O1	238185766	573918507	/nfs/dbraw/zinc/91/85/07/573918507.db2.gz	BMIZWSAOWJBOCX-CBAPKCEASA-N	0	0	172.224	0.894	10	30		ACEERN
COC(=N)c1cc(C#N)ccn1	306810284	573918546	/nfs/dbraw/zinc/91/85/46/573918546.db2.gz	UENGNBPOXJUJPM-UHFFFAOYSA-N	0	0	161.164	0.925	10	30		ACEERN
CC(C)C(=O)C=C[C@H]1COC(=O)N1	238185853	573918792	/nfs/dbraw/zinc/91/87/92/573918792.db2.gz	VXBYMJOOEHDNJG-SDLBARTOSA-N	0	0	183.207	0.876	10	30		ACEERN
C#CCCCn1ncc(C)cc1=O	235800989	573918861	/nfs/dbraw/zinc/91/88/61/573918861.db2.gz	ITVIWLLUNWHNDE-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
CC(=O)[C@@]1(S)CCO[C@]1(C)O	238185919	573918896	/nfs/dbraw/zinc/91/88/96/573918896.db2.gz	YFKCLWLEYUKXIR-BQBZGAKWSA-N	0	0	176.237	0.373	10	30		ACEERN
N#Cc1ncn(CC[C@@H]2CCOC2)n1	306802462	573918944	/nfs/dbraw/zinc/91/89/44/573918944.db2.gz	TXGMBKBMSVDRHW-MRVPVSSYSA-N	0	0	192.222	0.576	10	30		ACEERN
Cc1coc(C(=O)N[C@H](C)C#N)n1	259582476	573921117	/nfs/dbraw/zinc/92/11/17/573921117.db2.gz	FWKDIGBLXTVJIW-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
CC1(C)O[C@@H](C=O)[C@@H]([C@@H]2CO2)O1	238186266	573920311	/nfs/dbraw/zinc/92/03/11/573920311.db2.gz	KJXKPGQWBGRLIB-ACZMJKKPSA-N	0	0	172.180	0.104	10	30		ACEERN
CC[C@H]1CC(=O)N(CCC=O)O1	258457451	573920602	/nfs/dbraw/zinc/92/06/02/573920602.db2.gz	GTAHUBOTPNISIK-ZETCQYMHSA-N	0	0	171.196	0.518	10	30		ACEERN
CC(C)C(=O)C=C[C@@H]1COC(=O)N1	238185834	573920708	/nfs/dbraw/zinc/92/07/08/573920708.db2.gz	VXBYMJOOEHDNJG-KGGZQZJCSA-N	0	0	183.207	0.876	10	30		ACEERN
C=C[C@@H](OCOC)[C@@H](C)CO	393571088	573920718	/nfs/dbraw/zinc/92/07/18/573920718.db2.gz	WEGGJSRREARNKB-JGVFFNPUSA-N	0	0	160.213	0.790	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1O[C@@H]1C=O	238186194	573920733	/nfs/dbraw/zinc/92/07/33/573920733.db2.gz	KLQUEBACEKLGJI-KDXUFGMBSA-N	0	0	198.218	0.659	10	30		ACEERN
N#Cc1ccn2ncc(N)c2c1	259582431	573920752	/nfs/dbraw/zinc/92/07/52/573920752.db2.gz	KMCPRBXKLHVMRC-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
C=C[C@H]1NC(=O)[C@@H]1C(C)(C)O	238186979	573920900	/nfs/dbraw/zinc/92/09/00/573920900.db2.gz	OZEMNUQPFATJIM-PHDIDXHHSA-N	0	0	155.197	0.058	10	30		ACEERN
CC1(C)CC(C#N)(C(N)=O)C1	238186502	573921019	/nfs/dbraw/zinc/92/10/19/573921019.db2.gz	MNSMEOGLMDWJQE-UHFFFAOYSA-N	0	0	152.197	0.802	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])C1(C)CCC1	686132222	573922918	/nfs/dbraw/zinc/92/29/18/573922918.db2.gz	ZUSLZAYQTHFSBJ-QMMMGPOBSA-N	0	0	181.235	0.853	10	30		ACEERN
CC(C)C(=O)C#CCO	238185930	573922161	/nfs/dbraw/zinc/92/21/61/573922161.db2.gz	LYYUSSHEVFNGIN-UHFFFAOYSA-N	0	0	126.155	0.207	10	30		ACEERN
CC1=C[C@]2(CO2)C(=O)C=C1	238185632	573922311	/nfs/dbraw/zinc/92/23/11/573922311.db2.gz	MCEKKINGJFHBOE-QMMMGPOBSA-N	0	0	136.150	0.841	10	30		ACEERN
O=CCCCN=O	80928483	573922376	/nfs/dbraw/zinc/92/23/76/573922376.db2.gz	UQYGAJFSJTZYPZ-UHFFFAOYSA-N	0	0	101.105	0.732	10	30		ACEERN
Cc1ccn(CCC[C@@H]2CO2)c(=O)n1	308463561	573922449	/nfs/dbraw/zinc/92/24/49/573922449.db2.gz	FGUYTHHMZPRAKZ-SECBINFHSA-N	0	0	194.234	0.731	10	30		ACEERN
CC(C)c1n[nH]c(C(=O)NCC#N)n1	87448497	573924291	/nfs/dbraw/zinc/92/42/91/573924291.db2.gz	XUKPPGKSHQCOFK-UHFFFAOYSA-N	0	0	193.210	0.181	10	30		ACEERN
Cc1coc(SC/C(N)=N/O)n1	235815049	573926413	/nfs/dbraw/zinc/92/64/13/573926413.db2.gz	GCRXNMTYKARMJK-UHFFFAOYSA-N	0	0	187.224	0.822	10	30		ACEERN
CC(C)C(=O)C=C=CCO	238188280	573923697	/nfs/dbraw/zinc/92/36/97/573923697.db2.gz	GGKPCDAZQNYSAU-UHFFFAOYSA-N	0	0	140.182	0.915	10	30		ACEERN
CC(C)(O)[C@@](C)(F)C=O	238187773	573923722	/nfs/dbraw/zinc/92/37/22/573923722.db2.gz	KIWICCYWULMRLY-LURJTMIESA-N	0	0	134.150	0.684	10	30		ACEERN
Cc1n[nH]c(C(=O)NC[C@H](C)C#N)n1	87448934	573923797	/nfs/dbraw/zinc/92/37/97/573923797.db2.gz	JTDICLGUFQXVGG-RXMQYKEDSA-N	0	0	193.210	0.003	10	30		ACEERN
C#CC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O	238187810	573923808	/nfs/dbraw/zinc/92/38/08/573923808.db2.gz	WBULUYKSAICSOR-DJLDLDEBSA-N	0	0	198.218	0.090	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@@H]1CO	238189102	573923831	/nfs/dbraw/zinc/92/38/31/573923831.db2.gz	WVBSRHKZWGFGDO-NKWVEPMBSA-N	0	0	156.181	0.132	10	30		ACEERN
CCn1ccnc1/C=N/O	103254404	573923898	/nfs/dbraw/zinc/92/38/98/573923898.db2.gz	PTEUUHHKDWZWQL-VMPITWQZSA-N	0	0	139.158	0.711	10	30		ACEERN
Cc1nc(C[C@@H](N)C#N)[nH]c1C	259583253	573923907	/nfs/dbraw/zinc/92/39/07/573923907.db2.gz	FMXCBFYBWKRYTQ-SSDOTTSWSA-N	0	0	164.212	0.420	10	30		ACEERN
C=C(C(=O)CC)N1CCOCC1	238188600	573924074	/nfs/dbraw/zinc/92/40/74/573924074.db2.gz	VCRHFSULZQVSBD-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
COCCCCN[C@H](C)C#N	44658578	573924079	/nfs/dbraw/zinc/92/40/79/573924079.db2.gz	WKUOOQRSEMTJNR-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=O	238187890	573924108	/nfs/dbraw/zinc/92/41/08/573924108.db2.gz	XEFMEKRTMIMAMD-RNJXMRFFSA-N	0	0	186.207	0.252	10	30		ACEERN
N#Cc1c(Cl)nsc1C(N)=O	145097843	573924161	/nfs/dbraw/zinc/92/41/61/573924161.db2.gz	PXBHANLZMVKJJK-UHFFFAOYSA-N	0	0	187.611	0.767	10	30		ACEERN
COc1nc(C#N)cc(N(C)C)n1	259582755	573924166	/nfs/dbraw/zinc/92/41/66/573924166.db2.gz	BNDKDSKJISKQHD-UHFFFAOYSA-N	0	0	178.195	0.423	10	30		ACEERN
CCC(=O)C#CC#CC(C)(C)O	238187891	573924250	/nfs/dbraw/zinc/92/42/50/573924250.db2.gz	VROSISXTPNTVDH-UHFFFAOYSA-N	0	0	164.204	0.743	10	30		ACEERN
Cc1nc(C#N)[nH]c1-n1cccn1	259582977	573924260	/nfs/dbraw/zinc/92/42/60/573924260.db2.gz	FJEPYGBHCSBLRC-UHFFFAOYSA-N	0	0	173.179	0.776	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)C[C@H](C)C1=O	103490639	573930605	/nfs/dbraw/zinc/93/06/05/573930605.db2.gz	GEWZAOOROSRXTB-BQBZGAKWSA-N	0	0	180.207	0.684	10	30		ACEERN
CC(C)[C@](O)(C(N)=O)[C@H](C)C#N	238199374	573930641	/nfs/dbraw/zinc/93/06/41/573930641.db2.gz	XBZFDVLEBBKWFK-HTRCEHHLSA-N	0	0	170.212	0.018	10	30		ACEERN
CN[C@](C#N)(COC)C(C)C	87494631	573930684	/nfs/dbraw/zinc/93/06/84/573930684.db2.gz	AAUOSNIZJIXIAH-MRVPVSSYSA-N	0	0	156.229	0.771	10	30		ACEERN
N#C[C@H](N)c1ccc2c(c1)CC(=O)N2	259015356	573929941	/nfs/dbraw/zinc/92/99/41/573929941.db2.gz	IBCXYUVRQWINHN-QMMMGPOBSA-N	0	0	187.202	0.705	10	30		ACEERN
N#Cc1nnc2c(Cl)nccn12	306812965	573929968	/nfs/dbraw/zinc/92/99/68/573929968.db2.gz	CIQMLIWXPXMUIL-UHFFFAOYSA-N	0	0	179.570	0.649	10	30		ACEERN
C=CCN1C(=O)C[C@H](C(=O)OC)[C@@H]1C	259240404	573929973	/nfs/dbraw/zinc/92/99/73/573929973.db2.gz	DVNYSKNBXLDJSG-YUMQZZPRSA-N	0	0	197.234	0.582	10	30		ACEERN
C[C@H](C#N)CN(C)C[C@H]1CCC(=O)N1	308464603	573929995	/nfs/dbraw/zinc/92/99/95/573929995.db2.gz	HJNIGPBUPISJTB-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
COC[C@H](C=O)C1CC1	87500680	573930098	/nfs/dbraw/zinc/93/00/98/573930098.db2.gz	OLXNRCPFRVUQIO-ZETCQYMHSA-N	0	0	128.171	0.858	10	30		ACEERN
C=CCN1C(=O)C[C@@H](C(=O)OC)[C@@H]1C	259240397	573930099	/nfs/dbraw/zinc/93/00/99/573930099.db2.gz	DVNYSKNBXLDJSG-JGVFFNPUSA-N	0	0	197.234	0.582	10	30		ACEERN
COCC[C@@H]1OC[C@@H](CC#N)O1	259014279	573930185	/nfs/dbraw/zinc/93/01/85/573930185.db2.gz	ZZLGUCICMWADAB-HTQZYQBOSA-N	0	0	171.196	0.678	10	30		ACEERN
COC1CN(c2nccc(C#N)n2)C1	306821303	573930215	/nfs/dbraw/zinc/93/02/15/573930215.db2.gz	OGFNVPLQRRQZBG-UHFFFAOYSA-N	0	0	190.206	0.183	10	30		ACEERN
N#C[C@@H](N)c1ccc2c(c1)CC(=O)N2	259015354	573930222	/nfs/dbraw/zinc/93/02/22/573930222.db2.gz	IBCXYUVRQWINHN-MRVPVSSYSA-N	0	0	187.202	0.705	10	30		ACEERN
CCN1CC[C@@H](C#N)CC1=O	259015873	573930259	/nfs/dbraw/zinc/93/02/59/573930259.db2.gz	COXKKAVQJOGKLZ-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
COCC[C@H]1OC[C@H](CC#N)O1	259014283	573930297	/nfs/dbraw/zinc/93/02/97/573930297.db2.gz	ZZLGUCICMWADAB-YUMQZZPRSA-N	0	0	171.196	0.678	10	30		ACEERN
N#CC1=NCC=C1	306821485	573930343	/nfs/dbraw/zinc/93/03/43/573930343.db2.gz	OPTHPXXRPWGUPY-UHFFFAOYSA-N	0	0	92.101	0.521	10	30		ACEERN
N#C[C@@H](N)c1ccn2cnccc12	259585430	573930362	/nfs/dbraw/zinc/93/03/62/573930362.db2.gz	FQMYRWUNHMWKRZ-MRVPVSSYSA-N	0	0	172.191	0.858	10	30		ACEERN
COC[C@@](N)(C#N)C(C)C	87494618	573930402	/nfs/dbraw/zinc/93/04/02/573930402.db2.gz	OMRYBZFOEUKCCV-ZETCQYMHSA-N	0	0	142.202	0.510	10	30		ACEERN
N#Cc1cc(F)c(C[NH3+])c(C(=O)[O-])c1	306195598	573930459	/nfs/dbraw/zinc/93/04/59/573930459.db2.gz	IONCWKXWCYBRSC-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(CCO)C(C)C	44826505	573931842	/nfs/dbraw/zinc/93/18/42/573931842.db2.gz	BKZLEXATYNTAKS-VIFPVBQESA-N	0	0	198.266	0.765	10	30		ACEERN
COC[C@@](O)(CC#N)C1CC1	87501965	573931938	/nfs/dbraw/zinc/93/19/38/573931938.db2.gz	LNPCLPHVUNOPOP-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
CCCNC(=O)[C@H](C)NCCC#N	42220688	573931992	/nfs/dbraw/zinc/93/19/92/573931992.db2.gz	HPXKYRJUWKZDBZ-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
CC[C@H](C#N)C(=O)N(CCO)C(C)C	44826506	573932007	/nfs/dbraw/zinc/93/20/07/573932007.db2.gz	BKZLEXATYNTAKS-SECBINFHSA-N	0	0	198.266	0.765	10	30		ACEERN
CCNC(=O)[C@@H](C)NCC(C)(C)C#N	405123815	573932094	/nfs/dbraw/zinc/93/20/94/573932094.db2.gz	JWTROKUBEYTMPF-MRVPVSSYSA-N	0	0	197.282	0.650	10	30		ACEERN
CC(C)N(CCO)C(=O)[C@H](C)C#N	44826514	573932155	/nfs/dbraw/zinc/93/21/55/573932155.db2.gz	UAFHMWJKOTYZRH-MRVPVSSYSA-N	0	0	184.239	0.375	10	30		ACEERN
Cc1nc2c([nH]1)[C@@H](C#N)COC2	259584850	573932160	/nfs/dbraw/zinc/93/21/60/573932160.db2.gz	KRICTRJDUVPMLW-LURJTMIESA-N	0	0	163.180	0.856	10	30		ACEERN
COC(=O)c1cccc(NN)c1C#N	306814309	573932162	/nfs/dbraw/zinc/93/21/62/573932162.db2.gz	BONZWOMLZDWVLA-UHFFFAOYSA-N	0	0	191.190	0.630	10	30		ACEERN
CC(C)C(=O)N[C@]1(C#N)CCCNC1	238196897	573932174	/nfs/dbraw/zinc/93/21/74/573932174.db2.gz	VXWDKPQFSGGKGR-JTQLQIEISA-N	0	0	195.266	0.404	10	30		ACEERN
CN[C@H](C#N)c1cc[nH]c1	259243805	573932194	/nfs/dbraw/zinc/93/21/94/573932194.db2.gz	GZAMATNOWMQTND-SSDOTTSWSA-N	0	0	135.170	0.799	10	30		ACEERN
Cn1c(C#N)cnc1-c1cnoc1	259243149	573932212	/nfs/dbraw/zinc/93/22/12/573932212.db2.gz	DDNUWWLALBNZEI-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C[C@@H](C#N)N1C(=O)C[C@@H](C)C1=O	103490590	573932264	/nfs/dbraw/zinc/93/22/64/573932264.db2.gz	ZSQXQEGUDKWXOH-RITPCOANSA-N	0	0	166.180	0.293	10	30		ACEERN
COC[C@](C#N)(OC)C1CC1	87501303	573932312	/nfs/dbraw/zinc/93/23/12/573932312.db2.gz	KJSWUEGFXPENBN-QMMMGPOBSA-N	0	0	155.197	0.952	10	30		ACEERN
C#C[C@H](O)OC(C)C	238200738	573932333	/nfs/dbraw/zinc/93/23/33/573932333.db2.gz	CPIRODFVCGGQQK-ZCFIWIBFSA-N	0	0	114.144	0.363	10	30		ACEERN
C[C@H]1C[C@@](C#N)(OCCO)CO1	401524948	573932355	/nfs/dbraw/zinc/93/23/55/573932355.db2.gz	NWNRVSULRSMUQW-YUMQZZPRSA-N	0	0	171.196	0.066	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N(C)CCO	44823843	573932405	/nfs/dbraw/zinc/93/24/05/573932405.db2.gz	ZZWRUDWTQFTTDI-QMMMGPOBSA-N	0	0	184.239	0.233	10	30		ACEERN
CC(C)N(CCO)C(=O)[C@@H](C)C#N	44826513	573932409	/nfs/dbraw/zinc/93/24/09/573932409.db2.gz	UAFHMWJKOTYZRH-QMMMGPOBSA-N	0	0	184.239	0.375	10	30		ACEERN
CN(C(N)=NN)c1ccccc1C#N	87503107	573932433	/nfs/dbraw/zinc/93/24/33/573932433.db2.gz	MYWHWKZHTPKOCU-UHFFFAOYSA-N	0	0	189.222	0.183	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(OCCO)CO1	401524947	573932459	/nfs/dbraw/zinc/93/24/59/573932459.db2.gz	NWNRVSULRSMUQW-SFYZADRCSA-N	0	0	171.196	0.066	10	30		ACEERN
N#Cc1ccc2[nH]oc(=O)c2c1	258460279	573932498	/nfs/dbraw/zinc/93/24/98/573932498.db2.gz	GYOMBCSBTYDITP-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N(C)CCO	44823842	573931837	/nfs/dbraw/zinc/93/18/37/573931837.db2.gz	ZZWRUDWTQFTTDI-MRVPVSSYSA-N	0	0	184.239	0.233	10	30		ACEERN
N#CC[C@H]1C[S@@](=O)CCC1=O	259586001	573933775	/nfs/dbraw/zinc/93/37/75/573933775.db2.gz	KTSSJPHVEMQULU-KGFZYKRKSA-N	0	0	171.221	0.238	10	30		ACEERN
O=C1CCC(=O)N1C/C=C\CS	211599235	573933776	/nfs/dbraw/zinc/93/37/76/573933776.db2.gz	BAFWIUMCJWKZLG-UPHRSURJSA-N	0	0	185.248	0.621	10	30		ACEERN
CN[C@](C)(C#N)CN(C)C1CCC1	127739128	573933793	/nfs/dbraw/zinc/93/37/93/573933793.db2.gz	TZIGIUQFXKVDBY-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCc1nn(CCC#N)c(N)c1C#N	87503500	573933822	/nfs/dbraw/zinc/93/38/22/573933822.db2.gz	ZSXDSKRYQRKOSH-UHFFFAOYSA-N	0	0	189.222	0.813	10	30		ACEERN
CC(=Nc1ncccn1)NO	224756913	573933024	/nfs/dbraw/zinc/93/30/24/573933024.db2.gz	AJQYDAJPIVRKOK-UHFFFAOYSA-N	0	0	152.157	0.505	10	30		ACEERN
CC(C)N(CCCO)C(=O)[C@@H](C)C#N	44826535	573933037	/nfs/dbraw/zinc/93/30/37/573933037.db2.gz	WVUTVEQVTPLVHN-VIFPVBQESA-N	0	0	198.266	0.765	10	30		ACEERN
C=CC(C)(C)OC(=O)NC(N)=O	238197339	573933056	/nfs/dbraw/zinc/93/30/56/573933056.db2.gz	OXICIYVSVOJPNL-UHFFFAOYSA-N	0	0	172.184	0.756	10	30		ACEERN
C[C@@]1(C#N)CNC(=O)C1	259586202	573933094	/nfs/dbraw/zinc/93/30/94/573933094.db2.gz	GJUJPNHKNJEGHM-ZCFIWIBFSA-N	0	0	124.143	0.036	10	30		ACEERN
N#C[C@@H]1CC[C@@H]2[C@@H](O)CCCN12	259586019	573933178	/nfs/dbraw/zinc/93/31/78/573933178.db2.gz	KUBHZNSGPSJZOU-YIZRAAEISA-N	0	0	166.224	0.498	10	30		ACEERN
COC[C@]1(C2CC2)CO1	87499415	573933281	/nfs/dbraw/zinc/93/32/81/573933281.db2.gz	PAVIYEKHTNOKAY-SSDOTTSWSA-N	0	0	128.171	0.812	10	30		ACEERN
CCN1C(=O)C[C@@H](C#N)[C@@H]1C	259586643	573933286	/nfs/dbraw/zinc/93/32/86/573933286.db2.gz	ZRYYZFREXBSRAO-BQBZGAKWSA-N	0	0	152.197	0.767	10	30		ACEERN
CC#CCn1cc(N)cn1	258460491	573933452	/nfs/dbraw/zinc/93/34/52/573933452.db2.gz	HCXZLMAQYILHSF-UHFFFAOYSA-N	0	0	135.170	0.489	10	30		ACEERN
CC(C)(C#N)CCCN1C[C@@H](O)CO1	308465283	573933518	/nfs/dbraw/zinc/93/35/18/573933518.db2.gz	HQOFCUOCMZDCTH-SECBINFHSA-N	0	0	198.266	0.924	10	30		ACEERN
N#Cc1cccc2cc(N)nn12	259585987	573933521	/nfs/dbraw/zinc/93/35/21/573933521.db2.gz	KTNIRCVLQLWKNY-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
CCNC(=O)[C@H](C)NCC(C)(C)C#N	405123817	573933562	/nfs/dbraw/zinc/93/35/62/573933562.db2.gz	JWTROKUBEYTMPF-QMMMGPOBSA-N	0	0	197.282	0.650	10	30		ACEERN
CC(=O)C(O)=CC=O	110288416	573933597	/nfs/dbraw/zinc/93/35/97/573933597.db2.gz	KHZHIBRAQBIZGS-NSCUHMNNSA-N	0	0	114.100	0.216	10	30		ACEERN
CC[C@@H](C)Cn1nnc(C#N)c1N	642825197	573933612	/nfs/dbraw/zinc/93/36/12/573933612.db2.gz	ZUSHOJXMIBWYAK-ZCFIWIBFSA-N	0	0	179.227	0.778	10	30		ACEERN
CN[C@@](C#N)(COC)C(C)C	87494630	573933622	/nfs/dbraw/zinc/93/36/22/573933622.db2.gz	AAUOSNIZJIXIAH-QMMMGPOBSA-N	0	0	156.229	0.771	10	30		ACEERN
CN[C@@H](C#N)c1cc[nH]c1	259243807	573933638	/nfs/dbraw/zinc/93/36/38/573933638.db2.gz	GZAMATNOWMQTND-ZETCQYMHSA-N	0	0	135.170	0.799	10	30		ACEERN
N#CC[C@@H]1C[S@@](=O)CCC1=O	259585999	573933751	/nfs/dbraw/zinc/93/37/51/573933751.db2.gz	KTSSJPHVEMQULU-KBUNVGBDSA-N	0	0	171.221	0.238	10	30		ACEERN
Cc1coc(SC[C@@H](N)C#N)n1	235818813	573936480	/nfs/dbraw/zinc/93/64/80/573936480.db2.gz	PVKYMRDHMZMYDR-LURJTMIESA-N	0	0	183.236	0.926	10	30		ACEERN
N#C[C@@H]1CC[C@H]2[C@@H](O)CCCN12	259586016	573936483	/nfs/dbraw/zinc/93/64/83/573936483.db2.gz	KUBHZNSGPSJZOU-CIUDSAMLSA-N	0	0	166.224	0.498	10	30		ACEERN
C#CCON[C@H](C)[C@@H](C)C(=O)OC	308465987	573936579	/nfs/dbraw/zinc/93/65/79/573936579.db2.gz	JBXUPPBIJGQHBB-HTQZYQBOSA-N	0	0	185.223	0.338	10	30		ACEERN
CC1=C(C)C[C@@](C#N)(C(N)=O)OC1	238197624	573937270	/nfs/dbraw/zinc/93/72/70/573937270.db2.gz	VYBNAKIXPCZZMO-SECBINFHSA-N	0	0	180.207	0.491	10	30		ACEERN
C#CCON[C@H](C)[C@H](C)C(=O)OC	308465991	573936627	/nfs/dbraw/zinc/93/66/27/573936627.db2.gz	JBXUPPBIJGQHBB-JGVFFNPUSA-N	0	0	185.223	0.338	10	30		ACEERN
CC1=C2NC=CN2C(=O)C(C)(C)C1=O	238196280	573936716	/nfs/dbraw/zinc/93/67/16/573936716.db2.gz	OIDVOXYKYHKRRH-UHFFFAOYSA-N	0	0	192.218	0.730	10	30		ACEERN
N/C(CSc1ncns1)=N\O	87514220	573936761	/nfs/dbraw/zinc/93/67/61/573936761.db2.gz	VXCBXBBSEHWSDD-UHFFFAOYSA-N	0	0	190.253	0.377	10	30		ACEERN
N#C[C@@H](N)c1ccc2oc(=O)[nH]c2c1	259018220	573937277	/nfs/dbraw/zinc/93/72/77/573937277.db2.gz	ILARSFNPNZHJDV-ZCFIWIBFSA-N	0	0	189.174	0.644	10	30		ACEERN
CC[C@H](C#N)NCCC(=O)NC	44993906	573936895	/nfs/dbraw/zinc/93/68/95/573936895.db2.gz	OFIGGNSDMZZKBG-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
C#CCON[C@@H](C)[C@H](C)C(=O)OC	308465995	573936897	/nfs/dbraw/zinc/93/68/97/573936897.db2.gz	JBXUPPBIJGQHBB-YUMQZZPRSA-N	0	0	185.223	0.338	10	30		ACEERN
O=C[C@H](O)c1cncc(F)c1	84990485	573936948	/nfs/dbraw/zinc/93/69/48/573936948.db2.gz	DCFITXFVMHRPFS-ZETCQYMHSA-N	0	0	155.128	0.453	10	30		ACEERN
CCC[C@@H](O)C=O	84990616	573936953	/nfs/dbraw/zinc/93/69/53/573936953.db2.gz	SUTLBTHMXYSMSZ-RXMQYKEDSA-N	0	0	102.133	0.346	10	30		ACEERN
CC[C@H](C#N)NCCC(=O)N(C)C	44991951	573936983	/nfs/dbraw/zinc/93/69/83/573936983.db2.gz	KTYZKOAFPZWZLP-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
O=C[C@@H](O)Cc1ccncc1Cl	84990585	573936989	/nfs/dbraw/zinc/93/69/89/573936989.db2.gz	JSMDAXWQRABYJT-ZETCQYMHSA-N	0	0	185.610	0.837	10	30		ACEERN
C#CCON[C@@H](C)[C@@H](C)C(=O)OC	308465994	573936991	/nfs/dbraw/zinc/93/69/91/573936991.db2.gz	JBXUPPBIJGQHBB-SFYZADRCSA-N	0	0	185.223	0.338	10	30		ACEERN
O=C[C@H](O)c1cccnc1	84990482	573937301	/nfs/dbraw/zinc/93/73/01/573937301.db2.gz	XUBMVOBWBATFSE-ZETCQYMHSA-N	0	0	137.138	0.314	10	30		ACEERN
C#CCONCCn1cc(C)cn1	308465998	573937054	/nfs/dbraw/zinc/93/70/54/573937054.db2.gz	JBYSJERHQPMIKT-UHFFFAOYSA-N	0	0	179.223	0.346	10	30		ACEERN
N#C[C@H](N)c1ccc2oc(=O)[nH]c2c1	259018219	573937091	/nfs/dbraw/zinc/93/70/91/573937091.db2.gz	ILARSFNPNZHJDV-LURJTMIESA-N	0	0	189.174	0.644	10	30		ACEERN
Cc1sncc1C[C@@H](N)C#N	259585346	573937138	/nfs/dbraw/zinc/93/71/38/573937138.db2.gz	FOBXNMMGRWAMAW-SSDOTTSWSA-N	0	0	167.237	0.845	10	30		ACEERN
C#C[C@@H](OC(=O)[C@@H](C)OC)C1CC1	308467397	573938309	/nfs/dbraw/zinc/93/83/09/573938309.db2.gz	JJHLFIPUUISJAR-VXNVDRBHSA-N	0	0	182.219	0.976	10	30		ACEERN
N#Cc1ccc(C(=O)[O-])c(O)c1C[NH3+]	306197333	573938363	/nfs/dbraw/zinc/93/83/63/573938363.db2.gz	MRPWKXSKMCURQF-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
N#Cc1c(C[NH3+])ccc(C(=O)[O-])c1F	306379238	573938410	/nfs/dbraw/zinc/93/84/10/573938410.db2.gz	HWZKZUGVJVAUFC-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
O=C[C@@H](O)[C@H]1CCc2ccccc2N1	84990717	573938429	/nfs/dbraw/zinc/93/84/29/573938429.db2.gz	PZJJGELNNLZRJR-GHMZBOCLSA-N	0	0	191.230	0.973	10	30		ACEERN
CN(CC#N)COC(=O)C(C)(C)C	308467466	573938512	/nfs/dbraw/zinc/93/85/12/573938512.db2.gz	JKWPWTGQHIEYPH-UHFFFAOYSA-N	0	0	184.239	0.989	10	30		ACEERN
CCCCCN1C(=O)COC[C@@H]1C#N	259243972	573938585	/nfs/dbraw/zinc/93/85/85/573938585.db2.gz	IETXNEAICHUMLW-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CC(=O)[C@@H](C)C(=O)C(C)=CCO	216174571	573938610	/nfs/dbraw/zinc/93/86/10/573938610.db2.gz	CXWJMYZQXURHIY-FXXDRWHHSA-N	0	0	170.208	0.719	10	30		ACEERN
CC[C@@H](C#N)NCCC(=O)NC	44993904	573938670	/nfs/dbraw/zinc/93/86/70/573938670.db2.gz	OFIGGNSDMZZKBG-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
N#Cc1ccnnc1NO	306194846	573938759	/nfs/dbraw/zinc/93/87/59/573938759.db2.gz	UTNUAKYWQPYOSR-UHFFFAOYSA-N	0	0	136.114	0.149	10	30		ACEERN
O=C[C@H](O)c1ccoc1	84990527	573938782	/nfs/dbraw/zinc/93/87/82/573938782.db2.gz	LNPGOJGZIMJYIF-LURJTMIESA-N	0	0	126.111	0.512	10	30		ACEERN
C=CCN(CC)C(N)=O	110414995	573938815	/nfs/dbraw/zinc/93/88/15/573938815.db2.gz	LDWFIURBIKKEJI-UHFFFAOYSA-N	0	0	128.175	0.573	10	30		ACEERN
N#CCCC[NH+]1CC(CO)C1	84988672	573938816	/nfs/dbraw/zinc/93/88/16/573938816.db2.gz	QLJMQBWKTHHLFX-UHFFFAOYSA-N	0	0	154.213	0.214	10	30		ACEERN
CCCN(CC(=O)NC)C[C@H](C)C#N	42404794	573938887	/nfs/dbraw/zinc/93/88/87/573938887.db2.gz	FYDKYWYOISYYHD-SECBINFHSA-N	0	0	197.282	0.604	10	30		ACEERN
CC(C)[C@H](C#N)N(C)CCO	238214689	573938940	/nfs/dbraw/zinc/93/89/40/573938940.db2.gz	HFKACJXNAIPTIG-QMMMGPOBSA-N	0	0	156.229	0.459	10	30		ACEERN
CC1(C)O[C@H]2[C@H](C=O)C[C@@H](C=O)[C@H]2O1	238201120	573938952	/nfs/dbraw/zinc/93/89/52/573938952.db2.gz	NLCVHIWOBPWLKR-XSPKLOCKSA-N	0	0	198.218	0.540	10	30		ACEERN
C=C[C@@H](C)[C@@H]1COC(=O)N1	222813617	573938986	/nfs/dbraw/zinc/93/89/86/573938986.db2.gz	COERGJYICMEAKF-RITPCOANSA-N	0	0	141.170	0.917	10	30		ACEERN
O=C[C@@H](O)c1ccoc1	84990525	573939006	/nfs/dbraw/zinc/93/90/06/573939006.db2.gz	LNPGOJGZIMJYIF-ZCFIWIBFSA-N	0	0	126.111	0.512	10	30		ACEERN
C#C[C@H](OC(=O)[C@H](C)OC)C1CC1	308467381	573939021	/nfs/dbraw/zinc/93/90/21/573939021.db2.gz	JJHLFIPUUISJAR-CBAPKCEASA-N	0	0	182.219	0.976	10	30		ACEERN
CC[C@@H](C#N)NCCC(=O)N(C)C	44991949	573940423	/nfs/dbraw/zinc/94/04/23/573940423.db2.gz	KTYZKOAFPZWZLP-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCC(=O)N[C@]1(C#N)CCCNC1	238214578	573940430	/nfs/dbraw/zinc/94/04/30/573940430.db2.gz	UOBLJCVKQYVPLT-VIFPVBQESA-N	0	0	181.239	0.158	10	30		ACEERN
C[C@H](Nc1cc(C#N)ncn1)[C@@H](C)O	306379040	573940442	/nfs/dbraw/zinc/94/04/42/573940442.db2.gz	NUGISZQUKWWQGH-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@@H]1CC(=O)N(CCCC#N)C1=O	103974579	573939745	/nfs/dbraw/zinc/93/97/45/573939745.db2.gz	PMBQIEDGARJOQB-SSDOTTSWSA-N	0	0	180.207	0.685	10	30		ACEERN
C=C[C@@H](C)[C@H]1COC(=O)N1	222813677	573939800	/nfs/dbraw/zinc/93/98/00/573939800.db2.gz	COERGJYICMEAKF-PHDIDXHHSA-N	0	0	141.170	0.917	10	30		ACEERN
O=C[C@@H](O)c1cncc(F)c1	84990483	573939816	/nfs/dbraw/zinc/93/98/16/573939816.db2.gz	DCFITXFVMHRPFS-SSDOTTSWSA-N	0	0	155.128	0.453	10	30		ACEERN
CC/C(=N\O)SCCO	238214785	573940035	/nfs/dbraw/zinc/94/00/35/573940035.db2.gz	AXMPTKPDZSECJR-AATRIKPKSA-N	0	0	149.215	0.910	10	30		ACEERN
CCCN(CC(=O)NC)[C@H](C)CC#N	42404872	573940058	/nfs/dbraw/zinc/94/00/58/573940058.db2.gz	CFYCUIZXWZLDAW-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCC(C#N)(CC)C(=O)NC(=O)NC	238201405	573940170	/nfs/dbraw/zinc/94/01/70/573940170.db2.gz	PXMXAZUVJQPVDS-UHFFFAOYSA-N	0	0	197.238	0.772	10	30		ACEERN
C#CCCCN(C)Cc1nncn1C	308468125	573940273	/nfs/dbraw/zinc/94/02/73/573940273.db2.gz	HUZGYKIYTMUDQO-UHFFFAOYSA-N	0	0	192.266	0.660	10	30		ACEERN
CC(C)CC[C@@H](O)C=O	84990877	573941999	/nfs/dbraw/zinc/94/19/99/573941999.db2.gz	MKKPATYHOKOVFX-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
C[C@](O)(CC=O)C1CC1	84996330	573942006	/nfs/dbraw/zinc/94/20/06/573942006.db2.gz	MZRKQAIUAYEWCZ-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C[C@@H](C=O)[C@@H]2O1	238201053	573942044	/nfs/dbraw/zinc/94/20/44/573942044.db2.gz	BIFNUQUODXJQJG-APQOSEDMSA-N	0	0	184.191	0.294	10	30		ACEERN
C[C@](O)(CC=O)c1cnccn1	84995944	573942062	/nfs/dbraw/zinc/94/20/62/573942062.db2.gz	PNHWNZLYPDVZNL-QMMMGPOBSA-N	0	0	166.180	0.273	10	30		ACEERN
O=C[C@@H](O)Cc1ccncc1	84990990	573942069	/nfs/dbraw/zinc/94/20/69/573942069.db2.gz	ZGHCIILIYACYQD-QMMMGPOBSA-N	0	0	151.165	0.184	10	30		ACEERN
CCCNC(=O)CCN[C@@H](C)C#N	45073636	573942089	/nfs/dbraw/zinc/94/20/89/573942089.db2.gz	HJINJMBSVGHHBG-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
Cc1nc(C[C@H](O)C=O)cs1	84991114	573942106	/nfs/dbraw/zinc/94/21/06/573942106.db2.gz	NTMCOJFJEFKLFZ-ZETCQYMHSA-N	0	0	171.221	0.554	10	30		ACEERN
C[C@@](O)(CC=O)c1cnccn1	84995942	573942168	/nfs/dbraw/zinc/94/21/68/573942168.db2.gz	PNHWNZLYPDVZNL-MRVPVSSYSA-N	0	0	166.180	0.273	10	30		ACEERN
Cc1ccc([C@H](O)C=O)cn1	84990921	573942186	/nfs/dbraw/zinc/94/21/86/573942186.db2.gz	IXNGWGFVUPPOSQ-MRVPVSSYSA-N	0	0	151.165	0.622	10	30		ACEERN
C#C[C@](C)(O)CC(OC)OC	84995636	573942228	/nfs/dbraw/zinc/94/22/28/573942228.db2.gz	AKGNHYYSPVJGCE-QMMMGPOBSA-N	0	0	158.197	0.380	10	30		ACEERN
O=C[C@H](O)CC1CCOCC1	84990973	573942302	/nfs/dbraw/zinc/94/23/02/573942302.db2.gz	PWCPSNWVKPEMPX-MRVPVSSYSA-N	0	0	158.197	0.363	10	30		ACEERN
C#C[C@@H](O)OC(C)C	238203279	573942372	/nfs/dbraw/zinc/94/23/72/573942372.db2.gz	CPIRODFVCGGQQK-LURJTMIESA-N	0	0	114.144	0.363	10	30		ACEERN
Cc1ccnc(N)c1[C@](C)(O)CC=O	84996086	573942510	/nfs/dbraw/zinc/94/25/10/573942510.db2.gz	WTBWAPXCMCLFDA-SNVBAGLBSA-N	0	0	194.234	0.769	10	30		ACEERN
COCC(C)=NNC1CC1	393574564	573942593	/nfs/dbraw/zinc/94/25/93/573942593.db2.gz	LAXWFUYBTFNAJL-UHFFFAOYSA-N	0	0	142.202	0.761	10	30		ACEERN
Cc1nc(C#N)cc(N2CCCN2)n1	306840943	573942659	/nfs/dbraw/zinc/94/26/59/573942659.db2.gz	AWXJVEBHEOKYIT-UHFFFAOYSA-N	0	0	189.222	0.371	10	30		ACEERN
C#CCC[C@@](C)(O)CC=O	84996354	573942692	/nfs/dbraw/zinc/94/26/92/573942692.db2.gz	FIVRVKWSGOEGSK-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
Cc1ccnc(N)c1[C@@](C)(O)CC=O	84996088	573942724	/nfs/dbraw/zinc/94/27/24/573942724.db2.gz	WTBWAPXCMCLFDA-JTQLQIEISA-N	0	0	194.234	0.769	10	30		ACEERN
C[C@@H](O)CCCOS(C)(=O)=O	78240256	573942740	/nfs/dbraw/zinc/94/27/40/573942740.db2.gz	XROIIBFPEDXVBV-ZCFIWIBFSA-N	0	0	182.241	0.124	10	30		ACEERN
Cc1cnc(N)c([C@@](C)(O)CC=O)c1	84996093	573942750	/nfs/dbraw/zinc/94/27/50/573942750.db2.gz	CUYGNRFDAOEQBE-JTQLQIEISA-N	0	0	194.234	0.769	10	30		ACEERN
C#CC[C@](C)(O)CC=O	84996590	573943516	/nfs/dbraw/zinc/94/35/16/573943516.db2.gz	NUWAOECBQRVQJY-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C[C@H](O)CCCOS(C)(=O)=O	78240254	573943543	/nfs/dbraw/zinc/94/35/43/573943543.db2.gz	XROIIBFPEDXVBV-LURJTMIESA-N	0	0	182.241	0.124	10	30		ACEERN
CC(C)O[C@H]1CCC(=O)C1=O	238203426	573943553	/nfs/dbraw/zinc/94/35/53/573943553.db2.gz	MSIBLKGOOZMUBI-JGVFFNPUSA-N	0	0	156.181	0.280	10	30		ACEERN
CC(C)[C@@](C)(O)CC=O	84996335	573943562	/nfs/dbraw/zinc/94/35/62/573943562.db2.gz	UFAJZTJRQDGNKD-ZETCQYMHSA-N	0	0	130.187	0.982	10	30		ACEERN
CCn1nccc1[C@H](O)C=O	84991174	573943567	/nfs/dbraw/zinc/94/35/67/573943567.db2.gz	ILVGCDGBLIQQAV-SSDOTTSWSA-N	0	0	154.169	0.135	10	30		ACEERN
CC1(C)[C@@H](C=O)CC12OCCO2	238203488	573943574	/nfs/dbraw/zinc/94/35/74/573943574.db2.gz	DVISZQJFCSJFPT-SSDOTTSWSA-N	0	0	170.208	0.975	10	30		ACEERN
CC(C)C[C@@H](O)C=O	84990798	573943584	/nfs/dbraw/zinc/94/35/84/573943584.db2.gz	JXHLRWGQMIUGOS-ZCFIWIBFSA-N	0	0	116.160	0.592	10	30		ACEERN
C#CCCOc1nc(N)ncc1C	235826686	573942913	/nfs/dbraw/zinc/94/29/13/573942913.db2.gz	VREHNPWGNAHFQG-UHFFFAOYSA-N	0	0	177.207	0.769	10	30		ACEERN
Cn1nccc1[C@](C)(O)CC=O	84996204	573942987	/nfs/dbraw/zinc/94/29/87/573942987.db2.gz	XZTVBZGPNJEBEB-MRVPVSSYSA-N	0	0	168.196	0.217	10	30		ACEERN
CCn1nccc1[C@@H](O)C=O	84991176	573943626	/nfs/dbraw/zinc/94/36/26/573943626.db2.gz	ILVGCDGBLIQQAV-ZETCQYMHSA-N	0	0	154.169	0.135	10	30		ACEERN
C[C@@](O)(CC=O)[C@H]1CCOC1	84995933	573943025	/nfs/dbraw/zinc/94/30/25/573943025.db2.gz	FDDRKSKXIDIXHD-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
CCn1ccnc1[C@@H](O)C=O	84991269	573943061	/nfs/dbraw/zinc/94/30/61/573943061.db2.gz	KZPFDCHONMFEPI-LURJTMIESA-N	0	0	154.169	0.135	10	30		ACEERN
C[C@@](O)(CC=O)C1CC1	84996329	573943069	/nfs/dbraw/zinc/94/30/69/573943069.db2.gz	MZRKQAIUAYEWCZ-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
O=C[C@H](O)[C@@H]1Cc2ccccc2N1	84990856	573943083	/nfs/dbraw/zinc/94/30/83/573943083.db2.gz	YSIXLVPEQCLQPN-UWVGGRQHSA-N	0	0	177.203	0.583	10	30		ACEERN
CCCNC(=O)CC[NH2+][C@H](C)CC#N	45073840	573943097	/nfs/dbraw/zinc/94/30/97/573943097.db2.gz	IFRNVRQBLSCADU-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
CC[C@@](C)(O)CC=O	84996149	573943109	/nfs/dbraw/zinc/94/31/09/573943109.db2.gz	HKXRCBUXVFAKDA-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
N#CC1(CNCc2ccc[nH]2)COC1	259023103	573943115	/nfs/dbraw/zinc/94/31/15/573943115.db2.gz	PSIVQDUWGOAWGB-UHFFFAOYSA-N	0	0	191.234	0.644	10	30		ACEERN
O=C[C@H](O)CC[C@@H]1CCCO1	84991313	573943150	/nfs/dbraw/zinc/94/31/50/573943150.db2.gz	FASCYVMAQGRTOA-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
O=C[C@H](O)Cc1ccccc1F	84991132	573943298	/nfs/dbraw/zinc/94/32/98/573943298.db2.gz	WHZPYTCNTGZBGY-MRVPVSSYSA-N	0	0	168.167	0.928	10	30		ACEERN
C[C@](O)(CC=O)[C@@H]1CCOC1	84995932	573943387	/nfs/dbraw/zinc/94/33/87/573943387.db2.gz	FDDRKSKXIDIXHD-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
CCCN(CC(=O)NC)[C@@H](C)CC#N	42404869	573943450	/nfs/dbraw/zinc/94/34/50/573943450.db2.gz	CFYCUIZXWZLDAW-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
COCC[C@](C)(C#N)N1CCOCC1	45044885	573943451	/nfs/dbraw/zinc/94/34/51/573943451.db2.gz	CUTYCUOEBBMKPO-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
Nc1ncc(Cl)cc1[C@@H](O)C=O	84990794	573944421	/nfs/dbraw/zinc/94/44/21/573944421.db2.gz	QHTJJYMRSKFPHV-LURJTMIESA-N	0	0	186.598	0.550	10	30		ACEERN
N#Cc1ccccc1[C@H](O)CO	257907279	573945145	/nfs/dbraw/zinc/94/51/45/573945145.db2.gz	ADXCBJOFYIVPEK-SECBINFHSA-N	0	0	163.176	0.584	10	30		ACEERN
C=CCCC(C)(CO)CO	238202743	573944451	/nfs/dbraw/zinc/94/44/51/573944451.db2.gz	JLWKSRFJVJZSOI-UHFFFAOYSA-N	0	0	144.214	0.944	10	30		ACEERN
Cc1cc(C[C@](C)(O)CC=O)n(C)n1	84996507	573944482	/nfs/dbraw/zinc/94/44/82/573944482.db2.gz	XITFRJVWSPKPPM-SNVBAGLBSA-N	0	0	196.250	0.611	10	30		ACEERN
Nc1ncc(Cl)cc1[C@H](O)C=O	84990792	573944578	/nfs/dbraw/zinc/94/45/78/573944578.db2.gz	QHTJJYMRSKFPHV-ZCFIWIBFSA-N	0	0	186.598	0.550	10	30		ACEERN
CC(C)[C@](C)(O)CC=O	84996333	573944584	/nfs/dbraw/zinc/94/45/84/573944584.db2.gz	UFAJZTJRQDGNKD-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
CCc1nccn1C[C@H](C)/C(N)=N\O	42419878	573944653	/nfs/dbraw/zinc/94/46/53/573944653.db2.gz	OXPYKMJDACUAID-ZETCQYMHSA-N	0	0	196.254	0.828	10	30		ACEERN
CC(C)CC[C@H](O)C=O	84990876	573944690	/nfs/dbraw/zinc/94/46/90/573944690.db2.gz	MKKPATYHOKOVFX-ZETCQYMHSA-N	0	0	130.187	0.982	10	30		ACEERN
CCc1nccn1CC/C(N)=N\O	42419875	573944695	/nfs/dbraw/zinc/94/46/95/573944695.db2.gz	IXKRIURBLILFCA-UHFFFAOYSA-N	0	0	182.227	0.582	10	30		ACEERN
CCCNC(=O)CCN[C@H](C#N)CC	45073622	573944731	/nfs/dbraw/zinc/94/47/31/573944731.db2.gz	LVHQIRHWOPTNIJ-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
Cc1cnc(N)c([C@](C)(O)CC=O)c1	84996090	573944803	/nfs/dbraw/zinc/94/48/03/573944803.db2.gz	CUYGNRFDAOEQBE-SNVBAGLBSA-N	0	0	194.234	0.769	10	30		ACEERN
CC[C@](C)(O)CC=O	84996147	573944815	/nfs/dbraw/zinc/94/48/15/573944815.db2.gz	HKXRCBUXVFAKDA-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
O=C[C@H](O)Cc1ccncc1	84990992	573944844	/nfs/dbraw/zinc/94/48/44/573944844.db2.gz	ZGHCIILIYACYQD-MRVPVSSYSA-N	0	0	151.165	0.184	10	30		ACEERN
C[C@@](O)(CC=O)c1cccnc1N	84996366	573944885	/nfs/dbraw/zinc/94/48/85/573944885.db2.gz	ZCRPHEPMQSBPDP-SECBINFHSA-N	0	0	180.207	0.460	10	30		ACEERN
N#Cc1ccccc1[C@@H](O)CO	257907284	573944916	/nfs/dbraw/zinc/94/49/16/573944916.db2.gz	ADXCBJOFYIVPEK-VIFPVBQESA-N	0	0	163.176	0.584	10	30		ACEERN
O=C[C@H](O)[C@H]1CCc2ccccc2N1	84990721	573944927	/nfs/dbraw/zinc/94/49/27/573944927.db2.gz	PZJJGELNNLZRJR-MNOVXSKESA-N	0	0	191.230	0.973	10	30		ACEERN
O=C[C@H](O)Cc1ccsc1	84991205	573944947	/nfs/dbraw/zinc/94/49/47/573944947.db2.gz	VMGJJWLJHVPFMQ-SSDOTTSWSA-N	0	0	156.206	0.850	10	30		ACEERN
Cn1cc([C@](C)(O)CC=O)cn1	84996558	573945015	/nfs/dbraw/zinc/94/50/15/573945015.db2.gz	QLRKQBWVALHBPC-MRVPVSSYSA-N	0	0	168.196	0.217	10	30		ACEERN
O=C[C@H](O)C1CCCC1	84991013	573945054	/nfs/dbraw/zinc/94/50/54/573945054.db2.gz	PQZMRQPMYRIBDO-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
COc1ccccc1[C@@H](O)C=O	84990755	573945075	/nfs/dbraw/zinc/94/50/75/573945075.db2.gz	SKBFOYMEAUJNAT-QMMMGPOBSA-N	0	0	166.176	0.928	10	30		ACEERN
CC(=O)[C@H](N)c1ccc(N)cc1C#N	238202952	573945381	/nfs/dbraw/zinc/94/53/81/573945381.db2.gz	YPICFOPXXQUUKV-JTQLQIEISA-N	0	0	189.218	0.729	10	30		ACEERN
CN[C@@H](C=O)c1ccccn1	259246115	573945384	/nfs/dbraw/zinc/94/53/84/573945384.db2.gz	HADSNLKFIJDDMN-QMMMGPOBSA-N	0	0	150.181	0.541	10	30		ACEERN
CCc1nccn1C[C@@H](C)/C(N)=N\O	42419877	573945474	/nfs/dbraw/zinc/94/54/74/573945474.db2.gz	OXPYKMJDACUAID-SSDOTTSWSA-N	0	0	196.254	0.828	10	30		ACEERN
Cn1ccnc1[C@@](C)(O)CC=O	84996675	573947416	/nfs/dbraw/zinc/94/74/16/573947416.db2.gz	QMTLQHWAEZQRGT-QMMMGPOBSA-N	0	0	168.196	0.217	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCS[C@@H]1C	235672464	573947475	/nfs/dbraw/zinc/94/74/75/573947475.db2.gz	RQWAMGMDBJIYKG-VXNVDRBHSA-N	0	0	199.275	0.558	10	30		ACEERN
C=CC1=C(C)[C@@H](O)CC1=O	238204356	573947489	/nfs/dbraw/zinc/94/74/89/573947489.db2.gz	GFCDOQFPKLTKAM-ZETCQYMHSA-N	0	0	138.166	0.823	10	30		ACEERN
CCC(O)(C#CC(N)=O)CC	238205636	573947492	/nfs/dbraw/zinc/94/74/92/573947492.db2.gz	GNJCUUAZBNVWCE-UHFFFAOYSA-N	0	0	155.197	0.026	10	30		ACEERN
CCC(O)(C#CC#CCCO)CC	238205552	573946864	/nfs/dbraw/zinc/94/68/64/573946864.db2.gz	HRBLMLDJDMDTRJ-UHFFFAOYSA-N	0	0	180.247	0.927	10	30		ACEERN
C=C(Cl)CNC(N)=O	118585574	573947059	/nfs/dbraw/zinc/94/70/59/573947059.db2.gz	WFTBBVPOKVBUHT-UHFFFAOYSA-N	0	0	134.566	0.407	10	30		ACEERN
C=C[C@@](O)(C(C)C)[C@@H](C)O	238206157	573947071	/nfs/dbraw/zinc/94/70/71/573947071.db2.gz	KQFKJTNMCHFSFM-HTQZYQBOSA-N	0	0	144.214	0.940	10	30		ACEERN
CCCNC(=O)CC[NH2+]C[C@H](C)C#N	45073770	573947113	/nfs/dbraw/zinc/94/71/13/573947113.db2.gz	UPXFMDTYBODCMM-SECBINFHSA-N	0	0	197.282	0.652	10	30		ACEERN
CC(C)[C@]1(O)C=CC(=O)C1	238206003	573947198	/nfs/dbraw/zinc/94/71/98/573947198.db2.gz	ZSPREHCZEOGWJI-QMMMGPOBSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CCNCc1cnoc1C	585364962	573947323	/nfs/dbraw/zinc/94/73/23/573947323.db2.gz	URASASAPXRRQDX-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
CCCNC(=O)CCN[C@H](C)C#N	45073637	573947335	/nfs/dbraw/zinc/94/73/35/573947335.db2.gz	HJINJMBSVGHHBG-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
C#CCCOc1cc(N)nc(C)n1	235831457	573947368	/nfs/dbraw/zinc/94/73/68/573947368.db2.gz	ZNQUENJHPSVIME-UHFFFAOYSA-N	0	0	177.207	0.769	10	30		ACEERN
C[C@H](C(=O)N(C)C1CCC1)/C(N)=N/O	127675470	573951705	/nfs/dbraw/zinc/95/17/05/573951705.db2.gz	RXCHFTUSYCAVLL-LURJTMIESA-N	0	0	199.254	0.380	10	30		ACEERN
CC(C)[C@@](O)(C(N)=O)[C@@H](C)C#N	238206484	573951719	/nfs/dbraw/zinc/95/17/19/573951719.db2.gz	XBZFDVLEBBKWFK-XPUUQOCRSA-N	0	0	170.212	0.018	10	30		ACEERN
CCc1nn(C)c(CC#N)c1[N+](=O)[O-]	85021429	573951723	/nfs/dbraw/zinc/95/17/23/573951723.db2.gz	NWGHOMLEDIPSTG-UHFFFAOYSA-N	0	0	194.194	0.957	10	30		ACEERN
CC(C)NC(=O)[C@@H](C)N(C)CC#N	45050035	573951160	/nfs/dbraw/zinc/95/11/60/573951160.db2.gz	QGCDXBSOQURVBS-MRVPVSSYSA-N	0	0	183.255	0.355	10	30		ACEERN
CC(C)[C@@H](C=O)[C@H](C)O	238207109	573951221	/nfs/dbraw/zinc/95/12/21/573951221.db2.gz	QBUZDDWAZYTGBV-NKWVEPMBSA-N	0	0	130.187	0.838	10	30		ACEERN
CCCCNC1=CC(=O)C(N)=CC1=O	238207929	573951236	/nfs/dbraw/zinc/95/12/36/573951236.db2.gz	AMMXMEZMGUPCSI-UHFFFAOYSA-N	0	0	194.234	0.254	10	30		ACEERN
CC[C@@H](C#N)N1CCn2cnnc2C1	81535556	573951247	/nfs/dbraw/zinc/95/12/47/573951247.db2.gz	SSORTEGJMLWMBZ-QMMMGPOBSA-N	0	0	191.238	0.396	10	30		ACEERN
CC(=O)C#C[C@@H](O)C(C)C	238207771	573951267	/nfs/dbraw/zinc/95/12/67/573951267.db2.gz	LXBTWZKAQSPPNM-MRVPVSSYSA-N	0	0	140.182	0.596	10	30		ACEERN
CCCN(CC#N)C[C@H](O)CC	45092689	573951344	/nfs/dbraw/zinc/95/13/44/573951344.db2.gz	HMWNREBLYNXFRK-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
N#C[C@@H]1CN(CCC[C@@H]2CO2)CCO1	308471435	573951351	/nfs/dbraw/zinc/95/13/51/573951351.db2.gz	IDTVMOCBEVVLFF-NXEZZACHSA-N	0	0	196.250	0.390	10	30		ACEERN
CN(C(=O)C/C(N)=N/O)C1CCC1	127675951	573951408	/nfs/dbraw/zinc/95/14/08/573951408.db2.gz	ADUJTJZTPBZWLZ-UHFFFAOYSA-N	0	0	185.227	0.134	10	30		ACEERN
CC(C)[C@]1(C#N)CC(=O)N1	238206663	573951469	/nfs/dbraw/zinc/95/14/69/573951469.db2.gz	GNCULLQDBXSZEN-SSDOTTSWSA-N	0	0	138.170	0.425	10	30		ACEERN
CN1CCCC[C@@H]1[C@H](N)C#N	259587308	573951514	/nfs/dbraw/zinc/95/15/14/573951514.db2.gz	KWVWDBCNMOUZOT-HTQZYQBOSA-N	0	0	153.229	0.322	10	30		ACEERN
CCCCS(=O)(=O)N(C)CC#N	45049733	573951528	/nfs/dbraw/zinc/95/15/28/573951528.db2.gz	SSOXWRDVWRMYFI-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
C[C@@H](C#N)N1CCn2cnnc2C1	81535504	573953203	/nfs/dbraw/zinc/95/32/03/573953203.db2.gz	JLGZJADQLLQZIZ-ZETCQYMHSA-N	0	0	177.211	0.006	10	30		ACEERN
CC(C)[C@H](O)C#CCN1CCOCC1	238208015	573953211	/nfs/dbraw/zinc/95/32/11/573953211.db2.gz	CMEQVNKHMRIPGG-LLVKDONJSA-N	0	0	197.278	0.339	10	30		ACEERN
N#C[C@H](N)C1CCC1	87585162	573953247	/nfs/dbraw/zinc/95/32/47/573953247.db2.gz	ABKLABKXCVVALM-LURJTMIESA-N	0	0	110.160	0.637	10	30		ACEERN
CC(=O)[C@H](O)[C@H](C=O)C(C)C	238207057	573953273	/nfs/dbraw/zinc/95/32/73/573953273.db2.gz	LJSGWXVGGGEUQL-SFYZADRCSA-N	0	0	158.197	0.407	10	30		ACEERN
C=C(C)C(=O)N(CC)CCO	115689059	573953334	/nfs/dbraw/zinc/95/33/34/573953334.db2.gz	SUBICWZHSDIEGY-UHFFFAOYSA-N	0	0	157.213	0.403	10	30		ACEERN
O=C[C@@H]1CCCN(c2ncc[nH]2)C1	104099478	573953356	/nfs/dbraw/zinc/95/33/56/573953356.db2.gz	HGHSMRREZSNSNH-MRVPVSSYSA-N	0	0	179.223	0.825	10	30		ACEERN
C[C@@H](C(=O)N(C)C1CCC1)/C(N)=N/O	127675690	573953359	/nfs/dbraw/zinc/95/33/59/573953359.db2.gz	RXCHFTUSYCAVLL-ZCFIWIBFSA-N	0	0	199.254	0.380	10	30		ACEERN
N#C[C@@H](N)C1CCC1	87585161	573953374	/nfs/dbraw/zinc/95/33/74/573953374.db2.gz	ABKLABKXCVVALM-ZCFIWIBFSA-N	0	0	110.160	0.637	10	30		ACEERN
CCCN(CC#N)CCCO	45092715	573953397	/nfs/dbraw/zinc/95/33/97/573953397.db2.gz	LQUUEKHZPZAOQO-UHFFFAOYSA-N	0	0	156.229	0.604	10	30		ACEERN
C/C(=[NH+]/N)c1cccc(N)c1	104086117	573953418	/nfs/dbraw/zinc/95/34/18/573953418.db2.gz	WLSJYRUCECHXNY-WDZFZDKYSA-N	0	0	149.197	0.952	10	30		ACEERN
C[C@H](C(=O)N1CCCC1)N(C)CC#N	45049997	573953432	/nfs/dbraw/zinc/95/34/32/573953432.db2.gz	JACNFWUPOBNIJN-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
N#C[C@H]1CN(CCC[C@@H]2CO2)CCO1	308471442	573953463	/nfs/dbraw/zinc/95/34/63/573953463.db2.gz	IDTVMOCBEVVLFF-ZJUUUORDSA-N	0	0	196.250	0.390	10	30		ACEERN
CC(C)C(C#N)(C#N)CO	238208535	573953497	/nfs/dbraw/zinc/95/34/97/573953497.db2.gz	NRUAYFNXWXSCRZ-UHFFFAOYSA-N	0	0	138.170	0.668	10	30		ACEERN
O=CCCN1N[C@H](C2CC2)CC1=O	257910330	573953498	/nfs/dbraw/zinc/95/34/98/573953498.db2.gz	QGKCRHUDQKWKIK-QMMMGPOBSA-N	0	0	182.223	0.091	10	30		ACEERN
CCCN(CC#N)[C@H]1CCOC1=O	45092465	573953551	/nfs/dbraw/zinc/95/35/51/573953551.db2.gz	HYCDLOMZOINTCJ-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CCCN(CC#N)[C@H](C)C(=O)NCC	45092515	573953609	/nfs/dbraw/zinc/95/36/09/573953609.db2.gz	KLQLTIUXRXDATO-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
C[C@H](C#N)CNCCC#N	104087196	573953631	/nfs/dbraw/zinc/95/36/31/573953631.db2.gz	IADMFFZTSKMBNU-SSDOTTSWSA-N	0	0	137.186	0.649	10	30		ACEERN
C=CCNC(=O)C[C@@H](C)C(=O)OC	308471452	573953680	/nfs/dbraw/zinc/95/36/80/573953680.db2.gz	KPJPTHFISAHFEE-SSDOTTSWSA-N	0	0	185.223	0.488	10	30		ACEERN
N#CCc1c[nH]nc1N	87579899	573953684	/nfs/dbraw/zinc/95/36/84/573953684.db2.gz	SMJBZYJQAVQWMX-UHFFFAOYSA-N	0	0	122.131	0.058	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](C)[C@H]1CO)C(=O)[O-]	299916720	573953770	/nfs/dbraw/zinc/95/37/70/573953770.db2.gz	WRXYVZJPVPZRQO-IONNQARKSA-N	0	0	199.250	0.330	10	30		ACEERN
C[C@H](C#N)N(C)CCn1cccn1	45144333	573954024	/nfs/dbraw/zinc/95/40/24/573954024.db2.gz	OKAGPIRGNMKPMY-SECBINFHSA-N	0	0	178.239	0.727	10	30		ACEERN
C=C([C@H](C)O)[C@@H](O)C(C)C	238208695	573954044	/nfs/dbraw/zinc/95/40/44/573954044.db2.gz	SVBYTSMOJGMTEP-YUMQZZPRSA-N	0	0	144.214	0.940	10	30		ACEERN
N#C[C@H]1CNCc2ocnc21	259587368	573955305	/nfs/dbraw/zinc/95/53/05/573955305.db2.gz	KYPNUJOAWAMOHR-YFKPBYRVSA-N	0	0	149.153	0.385	10	30		ACEERN
C[C@](N)(C#N)CCOC[C@@H]1CCCO1	45207976	573955309	/nfs/dbraw/zinc/95/53/09/573955309.db2.gz	IGJMVEWTGVDBGH-VHSXEESVSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@](N)(C#N)COC[C@@H]1CCCO1	45207929	573955345	/nfs/dbraw/zinc/95/53/45/573955345.db2.gz	OTBGBKFRFHWDHN-DTWKUNHWSA-N	0	0	184.239	0.423	10	30		ACEERN
CN[C@H](C#N)C1CCC1	87585166	573954505	/nfs/dbraw/zinc/95/45/05/573954505.db2.gz	UPGJTXBRLVZSDK-SSDOTTSWSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@](N)(C#N)CCOC[C@H]1CCCO1	45207978	573954601	/nfs/dbraw/zinc/95/46/01/573954601.db2.gz	IGJMVEWTGVDBGH-NXEZZACHSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)CNC(=O)CN(C)[C@H](C)C#N	45144169	573954613	/nfs/dbraw/zinc/95/46/13/573954613.db2.gz	RQHHUORWSSJVNV-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
N#CCCCCN1CCCN(N)C1=O	127708836	573954646	/nfs/dbraw/zinc/95/46/46/573954646.db2.gz	KRJACXCXMHUWQY-UHFFFAOYSA-N	0	0	196.254	0.682	10	30		ACEERN
CN[C@@H](C#N)C1CCC1	87585165	573954686	/nfs/dbraw/zinc/95/46/86/573954686.db2.gz	UPGJTXBRLVZSDK-ZETCQYMHSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@](N)(C#N)COCC(F)(F)F	45209179	573954687	/nfs/dbraw/zinc/95/46/87/573954687.db2.gz	PIMQMSMJUWKBBT-RXMQYKEDSA-N	0	0	182.145	0.806	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CC=O)O1	258462018	573954875	/nfs/dbraw/zinc/95/48/75/573954875.db2.gz	HEPKAQSQVHSGBJ-ZETCQYMHSA-N	0	0	171.196	0.374	10	30		ACEERN
C/C(=N\N)c1ccc[nH]1	104086168	573954973	/nfs/dbraw/zinc/95/49/73/573954973.db2.gz	LQDMAUSSCRSKRB-WEVVVXLNSA-N	0	0	123.159	0.697	10	30		ACEERN
C[C@](N)(C#N)COC[C@@H]1CCCO1	45207928	573955011	/nfs/dbraw/zinc/95/50/11/573955011.db2.gz	OTBGBKFRFHWDHN-IUCAKERBSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCn1ncc(CC#N)c1N	87579924	573955038	/nfs/dbraw/zinc/95/50/38/573955038.db2.gz	FSCOVZYOEHMGMZ-UHFFFAOYSA-N	0	0	164.212	0.941	10	30		ACEERN
C=CC[C@@]1(C(C)C)NC(=O)NC1=O	238209953	573955247	/nfs/dbraw/zinc/95/52/47/573955247.db2.gz	JTBSDQPGIPNWQV-VIFPVBQESA-N	0	0	182.223	0.797	10	30		ACEERN
C[C@@](N)(C#N)CCOC[C@@H]1CCCO1	45207977	573955257	/nfs/dbraw/zinc/95/52/57/573955257.db2.gz	IGJMVEWTGVDBGH-UWVGGRQHSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@](N)(C#N)COC[C@H]1CCCO1	45207931	573955274	/nfs/dbraw/zinc/95/52/74/573955274.db2.gz	OTBGBKFRFHWDHN-RKDXNWHRSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@@H](C)NC(=O)CN(C)[C@@H](C)C#N	45143961	573955283	/nfs/dbraw/zinc/95/52/83/573955283.db2.gz	IBGAMLCGKJTHJV-BDAKNGLRSA-N	0	0	197.282	0.745	10	30		ACEERN
N#C[C@@H](NCCO)C1CCC1	87585315	573957206	/nfs/dbraw/zinc/95/72/06/573957206.db2.gz	NZNCSADBCOWVLA-MRVPVSSYSA-N	0	0	154.213	0.261	10	30		ACEERN
CC1(C)[C@@H](O)C[C@@H]1C#N	238209699	573957226	/nfs/dbraw/zinc/95/72/26/573957226.db2.gz	JYBAAQIAZIVRHC-RITPCOANSA-N	0	0	125.171	0.917	10	30		ACEERN
CC(C)NC(=O)[C@@H](C)N(C)[C@@H](C)C#N	45143730	573957266	/nfs/dbraw/zinc/95/72/66/573957266.db2.gz	BBXIOSNJHPEVJH-DTWKUNHWSA-N	0	0	197.282	0.743	10	30		ACEERN
CCC(=O)NC1=CCCC1=O	238208905	573957322	/nfs/dbraw/zinc/95/73/22/573957322.db2.gz	WXWCEKKEWGTPIN-UHFFFAOYSA-N	0	0	153.181	0.759	10	30		ACEERN
C[C@](N)(C#N)COC[C@H]1CCCCO1	45208364	573957358	/nfs/dbraw/zinc/95/73/58/573957358.db2.gz	WOPWFSBBGQTIRK-ZJUUUORDSA-N	0	0	198.266	0.813	10	30		ACEERN
CCCCNC(=O)CN(C)[C@@H](C)C#N	45144326	573957414	/nfs/dbraw/zinc/95/74/14/573957414.db2.gz	HAWQSUFDHJNNEA-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
N#C[C@@H]1CNCc2ocnc21	259587367	573957505	/nfs/dbraw/zinc/95/75/05/573957505.db2.gz	KYPNUJOAWAMOHR-RXMQYKEDSA-N	0	0	149.153	0.385	10	30		ACEERN
C[C@](N)(C#N)COCC(F)(F)F	45209176	573957566	/nfs/dbraw/zinc/95/75/66/573957566.db2.gz	PIMQMSMJUWKBBT-YFKPBYRVSA-N	0	0	182.145	0.806	10	30		ACEERN
CCCCNC(=O)CN(C)[C@H](C)C#N	45144329	573957617	/nfs/dbraw/zinc/95/76/17/573957617.db2.gz	HAWQSUFDHJNNEA-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
C=CC[C@H](N)C(=O)OC[C@H]1CCOC1	127856482	573957619	/nfs/dbraw/zinc/95/76/19/573957619.db2.gz	RMGGCWCDJYSKCD-IUCAKERBSA-N	0	0	199.250	0.470	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CCC=O)N1	257912675	573957642	/nfs/dbraw/zinc/95/76/42/573957642.db2.gz	QLAUPCHFAUZVPK-MRVPVSSYSA-N	0	0	184.239	0.337	10	30		ACEERN
C[C@H](C#N)N(C)CCC(=O)N(C)C	45144273	573957730	/nfs/dbraw/zinc/95/77/30/573957730.db2.gz	RZHAKDBJAVUIRZ-MRVPVSSYSA-N	0	0	183.255	0.309	10	30		ACEERN
C[C@](N)(C#N)COC[C@H]1CCCO1	45207930	573957790	/nfs/dbraw/zinc/95/77/90/573957790.db2.gz	OTBGBKFRFHWDHN-BDAKNGLRSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@](N)(C#N)COC[C@@H]1CCCCO1	45208362	573957822	/nfs/dbraw/zinc/95/78/22/573957822.db2.gz	WOPWFSBBGQTIRK-UWVGGRQHSA-N	0	0	198.266	0.813	10	30		ACEERN
C=CCCN(C)C(=O)c1cnon1	308471509	573957836	/nfs/dbraw/zinc/95/78/36/573957836.db2.gz	KRDJTQODOWURJA-UHFFFAOYSA-N	0	0	181.195	0.718	10	30		ACEERN
CN1CCN([C@@H](C#N)C2CCC2)CC1	87585778	573957860	/nfs/dbraw/zinc/95/78/60/573957860.db2.gz	GLWWEWVXBLQUHH-NSHDSACASA-N	0	0	193.294	0.926	10	30		ACEERN
COC[C@@H](CC=O)OC	197143759	573957885	/nfs/dbraw/zinc/95/78/85/573957885.db2.gz	QTOGOWCQVDATLL-ZCFIWIBFSA-N	0	0	132.159	0.237	10	30		ACEERN
CC1C[C@@](C)(CO)C(=O)C1=O	238212617	573958672	/nfs/dbraw/zinc/95/86/72/573958672.db2.gz	HSBNLPFASYSUSM-QMMMGPOBSA-N	0	0	156.181	0.790	10	30		ACEERN
CC1C(=O)C(=O)C(C)(C)[C@H]1O	238212150	573958683	/nfs/dbraw/zinc/95/86/83/573958683.db2.gz	OVGSMTAIWQLIPB-LURJTMIESA-N	0	0	156.181	0.788	10	30		ACEERN
C=CC[C@H](N)C(=O)O[C@@H](C)COC	127864693	573958708	/nfs/dbraw/zinc/95/87/08/573958708.db2.gz	OGQRQGFDKFLIRL-YUMQZZPRSA-N	0	0	187.239	0.468	10	30		ACEERN
CN1CCN([C@H](C#N)C2CCC2)CC1	87585779	573958803	/nfs/dbraw/zinc/95/88/03/573958803.db2.gz	GLWWEWVXBLQUHH-LLVKDONJSA-N	0	0	193.294	0.926	10	30		ACEERN
CCCC[C@H](C#CCO)CO	238212666	573958840	/nfs/dbraw/zinc/95/88/40/573958840.db2.gz	PZEQGVHMGQMZLX-SECBINFHSA-N	0	0	156.225	0.781	10	30		ACEERN
C=C1C(=O)C=C(C)[C@@H]1O	238215777	573958994	/nfs/dbraw/zinc/95/89/94/573958994.db2.gz	JYSMUVBIFGUDAZ-ZETCQYMHSA-N	0	0	124.139	0.433	10	30		ACEERN
O=C1C#CCCC(=O)C#CCC1	197157686	573959041	/nfs/dbraw/zinc/95/90/41/573959041.db2.gz	MTSQJDKIJCYVKC-UHFFFAOYSA-N	0	0	160.172	0.705	10	30		ACEERN
CC1C(=O)C=C(O)C1=O	238212730	573959164	/nfs/dbraw/zinc/95/91/64/573959164.db2.gz	BNYFGJVJNUWZBS-UHFFFAOYSA-N	0	0	126.111	0.360	10	30		ACEERN
CC(C)[S@+](C)CC(=O)[O-]	238215598	573959179	/nfs/dbraw/zinc/95/91/79/573959179.db2.gz	LYLZGEXPWXTGCS-VIFPVBQESA-O	0	0	149.235	0.728	10	30		ACEERN
CC1C[C@@H](O)C(=O)C1=O	238212567	573959190	/nfs/dbraw/zinc/95/91/90/573959190.db2.gz	KASNVHSPUHSQDV-SCSAIBSYSA-N	0	0	128.127	0.152	10	30		ACEERN
CC1C(=O)C(=O)CC1O	238212938	573959232	/nfs/dbraw/zinc/95/92/32/573959232.db2.gz	NBQIHXRFBBDUCE-RXMQYKEDSA-N	0	0	128.127	0.152	10	30		ACEERN
CC(C)OCCOC[C@H](N)C#N	45326263	573959313	/nfs/dbraw/zinc/95/93/13/573959313.db2.gz	HDEUNSFXNUXPPZ-MRVPVSSYSA-N	0	0	172.228	0.279	10	30		ACEERN
CC1C[C@](C)(CO)C(=O)C1=O	238212453	573959337	/nfs/dbraw/zinc/95/93/37/573959337.db2.gz	HSBNLPFASYSUSM-MRVPVSSYSA-N	0	0	156.181	0.790	10	30		ACEERN
CCCN=C(NC#N)OCC	238211675	573959343	/nfs/dbraw/zinc/95/93/43/573959343.db2.gz	YHXGDDCTLLVFAP-UHFFFAOYSA-N	0	0	155.201	0.860	10	30		ACEERN
C#CC[NH+]1CC(CC(=O)[O-])C1	81744403	573959467	/nfs/dbraw/zinc/95/94/67/573959467.db2.gz	XDEKDTKCCSLDPB-UHFFFAOYSA-N	0	0	153.181	0.026	10	30		ACEERN
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CC(C)CN(C)C[C@](C)(N)C#N	45175744	573962358	/nfs/dbraw/zinc/96/23/58/573962358.db2.gz	MXHLGKVOXZOFRR-SECBINFHSA-N	0	0	169.272	0.815	10	30		ACEERN
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CCCCC#C[C@@H](O)CCO	238216481	573962446	/nfs/dbraw/zinc/96/24/46/573962446.db2.gz	ZLKQZURWRZFZAT-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
C[C@](O)(C=O)[C@@H]1Cc2ccccc2N1	85073895	573962458	/nfs/dbraw/zinc/96/24/58/573962458.db2.gz	TYJNYLCNWYDRLU-QWRGUYRKSA-N	0	0	191.230	0.973	10	30		ACEERN
C[C@](C#N)(Cn1ccnc1)NC1CC1	45183612	573962495	/nfs/dbraw/zinc/96/24/95/573962495.db2.gz	MKIYNDGTHPSIIA-JTQLQIEISA-N	0	0	190.250	0.917	10	30		ACEERN
C[C@@](O)(C=O)[C@@H]1Cc2ccccc2N1	85073891	573962511	/nfs/dbraw/zinc/96/25/11/573962511.db2.gz	TYJNYLCNWYDRLU-WDEREUQCSA-N	0	0	191.230	0.973	10	30		ACEERN
CC(C)C[C@](C)(O)C=O	85073686	573962540	/nfs/dbraw/zinc/96/25/40/573962540.db2.gz	QWKREPSZGHHLAY-ZETCQYMHSA-N	0	0	130.187	0.982	10	30		ACEERN
CS/C(=N\C#N)N[C@@H](C)CO	87587617	573962576	/nfs/dbraw/zinc/96/25/76/573962576.db2.gz	IHJGURFQZSGVMU-YFKPBYRVSA-N	0	0	173.241	0.157	10	30		ACEERN
C=C1CS[C@@H](CO)[C@@H]1O	222836069	573962597	/nfs/dbraw/zinc/96/25/97/573962597.db2.gz	OERFFLNORHJXSA-NTSWFWBYSA-N	0	0	146.211	0.011	10	30		ACEERN
CC/C=C(/C)[C@H](O)C#CCO	238216417	573962678	/nfs/dbraw/zinc/96/26/78/573962678.db2.gz	VJWWKBRUNNUWDY-BZJXQOFCSA-N	0	0	154.209	0.699	10	30		ACEERN
CCCCC#C[C@@H](O)[C@H](C)O	238216657	573962737	/nfs/dbraw/zinc/96/27/37/573962737.db2.gz	IQVZLGJYRIRNCP-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
C[C@H]1[C@@H](C=O)O[C@@H]2OC(C)(C)O[C@H]12	197142105	573962809	/nfs/dbraw/zinc/96/28/09/573962809.db2.gz	FHMBRUZPSZDQAG-LXGUWJNJSA-N	0	0	186.207	0.698	10	30		ACEERN
CSC(=NCC1CC(O)C1)NC#N	87587736	573962817	/nfs/dbraw/zinc/96/28/17/573962817.db2.gz	CCXOVQZKSPWNFP-UHFFFAOYSA-N	0	0	199.279	0.547	10	30		ACEERN
CC1=CC(=O)C(C)(C)N1	238215972	573962842	/nfs/dbraw/zinc/96/28/42/573962842.db2.gz	XJZRJBMVFDGQOJ-UHFFFAOYSA-N	0	0	125.171	0.841	10	30		ACEERN
CCCCC#C[C@@H]1OC(=O)C[C@H]1O	238217022	573962902	/nfs/dbraw/zinc/96/29/02/573962902.db2.gz	VQSPULSNKSPJHD-BDAKNGLRSA-N	0	0	182.219	0.856	10	30		ACEERN
CN[C@@](C)(C#N)CCn1ccnc1	45183642	573962959	/nfs/dbraw/zinc/96/29/59/573962959.db2.gz	IIQDJRCJVKMJJJ-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
CS/C(=N\C#N)N[C@@H]1CCN(C)C1	87587470	573962986	/nfs/dbraw/zinc/96/29/86/573962986.db2.gz	HWTPBPDNERSACN-SSDOTTSWSA-N	0	0	198.295	0.480	10	30		ACEERN
CC(C)CCOC[C@@H](N)C#N	45325639	573963006	/nfs/dbraw/zinc/96/30/06/573963006.db2.gz	CUOVHPHXOJKGNN-QMMMGPOBSA-N	0	0	156.229	0.900	10	30		ACEERN
CC(C)Nc1nc(N)n(CCC#N)n1	87587051	573963025	/nfs/dbraw/zinc/96/30/25/573963025.db2.gz	LJHBAKOBQWUFCU-UHFFFAOYSA-N	0	0	194.242	0.594	10	30		ACEERN
CS/C(=N\C#N)N[C@H]1CCN(C)C1	87587469	573963032	/nfs/dbraw/zinc/96/30/32/573963032.db2.gz	HWTPBPDNERSACN-ZETCQYMHSA-N	0	0	198.295	0.480	10	30		ACEERN
CC(C)N[C@](C)(C#N)CN(C)C	45175677	573963070	/nfs/dbraw/zinc/96/30/70/573963070.db2.gz	JGIDKFQIQHQVDI-SECBINFHSA-N	0	0	169.272	0.828	10	30		ACEERN
C=CCNC(=O)CCC(=O)OC	58518450	573963084	/nfs/dbraw/zinc/96/30/84/573963084.db2.gz	UZAGLMFHNPTIGL-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C[C@](N)(C#N)CCSc1nc[nH]n1	45217754	573963128	/nfs/dbraw/zinc/96/31/28/573963128.db2.gz	IPVKXRHEZLZFNM-SSDOTTSWSA-N	0	0	197.267	0.528	10	30		ACEERN
CN(CC(F)(F)F)C[C@](C)(N)C#N	45176581	573963163	/nfs/dbraw/zinc/96/31/63/573963163.db2.gz	WYLDRDOEBVBCOP-ZCFIWIBFSA-N	0	0	195.188	0.721	10	30		ACEERN
COc1ccnc([N+](=O)[O-])c1C#N	306942250	573963194	/nfs/dbraw/zinc/96/31/94/573963194.db2.gz	SEORAYCYDNOYEQ-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
N#Cc1nc2c(s1)CNC2	306946105	573967287	/nfs/dbraw/zinc/96/72/87/573967287.db2.gz	KZHZXDBTMVBFBK-UHFFFAOYSA-N	0	0	151.194	0.618	10	30		ACEERN
N#Cc1nccnc1N1CCCN1	306949266	573967300	/nfs/dbraw/zinc/96/73/00/573967300.db2.gz	VKDWXCPYJNPOHX-UHFFFAOYSA-N	0	0	175.195	0.063	10	30		ACEERN
CCC(=O)O[C@@H](C)C#CC(C)=O	238219369	573967318	/nfs/dbraw/zinc/96/73/18/573967318.db2.gz	LSIQYHUWAPTZRU-QMMMGPOBSA-N	0	0	168.192	0.921	10	30		ACEERN
CC1=CC(=O)[C@@H](CC=O)O1	238219657	573967323	/nfs/dbraw/zinc/96/73/23/573967323.db2.gz	NEHNBTJTDZRDDY-SSDOTTSWSA-N	0	0	140.138	0.447	10	30		ACEERN
C#C[C@@](C)(O)[C@@H](O)C(C)C	238219811	573967361	/nfs/dbraw/zinc/96/73/61/573967361.db2.gz	MFSWTZKDRXEJHR-JGVFFNPUSA-N	0	0	142.198	0.388	10	30		ACEERN
CC[C@H](C)OC[C@@H](C#N)NC	45330804	573967422	/nfs/dbraw/zinc/96/74/22/573967422.db2.gz	KYENNKIZQKOQBT-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
CCN[C@@H](C#N)CSCCO	45333291	573967434	/nfs/dbraw/zinc/96/74/34/573967434.db2.gz	LVCWSODXZQCGFJ-ZETCQYMHSA-N	0	0	174.269	0.214	10	30		ACEERN
CCN(CC)C[C@H](C#N)NC1CC1	45306776	573967463	/nfs/dbraw/zinc/96/74/63/573967463.db2.gz	RGDDXINLLQKJAH-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
N#CC1(NC[C@H]2CCCO2)COC1	87597508	573967478	/nfs/dbraw/zinc/96/74/78/573967478.db2.gz	GKUJFNMFTGFAIR-MRVPVSSYSA-N	0	0	182.223	0.048	10	30		ACEERN
CC[C@@H](CC#N)N(CC)CC(=O)NC	42515844	573967505	/nfs/dbraw/zinc/96/75/05/573967505.db2.gz	VNFAWIUWSHMCGT-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCCC#C[C@@H](O)C#CC(=O)OCC	238219930	573967508	/nfs/dbraw/zinc/96/75/08/573967508.db2.gz	KNVKRBIXTQKAJW-SNVBAGLBSA-N	0	0	194.230	0.717	10	30		ACEERN
CC(C)N[C@H](C#N)CN1CCOCC1	45306699	573967524	/nfs/dbraw/zinc/96/75/24/573967524.db2.gz	FGGLGGFELKPCHQ-SNVBAGLBSA-N	0	0	197.282	0.209	10	30		ACEERN
CNC(=O)[C@H](C)N(CCC#N)C(C)C	42530655	573967543	/nfs/dbraw/zinc/96/75/43/573967543.db2.gz	ZMFIZRXGZAVXEC-VIFPVBQESA-N	0	0	197.282	0.745	10	30		ACEERN
CCCCC#C[C@H]1OC(=O)C[C@H]1O	238218608	573967575	/nfs/dbraw/zinc/96/75/75/573967575.db2.gz	VQSPULSNKSPJHD-RKDXNWHRSA-N	0	0	182.219	0.856	10	30		ACEERN
Cc1nc(C[C@@](C)(O)C=O)cs1	85074546	573967631	/nfs/dbraw/zinc/96/76/31/573967631.db2.gz	JXJBLNVQGVMEMZ-MRVPVSSYSA-N	0	0	185.248	0.944	10	30		ACEERN
Cc1ccnc(N)c1[C@](C)(O)C=O	85074108	573967705	/nfs/dbraw/zinc/96/77/05/573967705.db2.gz	BADMTDYIVVKXOD-SECBINFHSA-N	0	0	180.207	0.379	10	30		ACEERN
CCCNC1(C#N)COC1	87597469	573967762	/nfs/dbraw/zinc/96/77/62/573967762.db2.gz	PADBJHOXRYPHQR-UHFFFAOYSA-N	0	0	140.186	0.279	10	30		ACEERN
CN(C[C@@H](C#N)NC1CC1)C1CC1	45309114	573967953	/nfs/dbraw/zinc/96/79/53/573967953.db2.gz	GNFMXMNHESTQMG-SECBINFHSA-N	0	0	179.267	0.725	10	30		ACEERN
CCC(CC)N(CC#N)CCO	42505190	573967963	/nfs/dbraw/zinc/96/79/63/573967963.db2.gz	YGIXEICKMQYWOV-UHFFFAOYSA-N	0	0	170.256	0.993	10	30		ACEERN
CN(C)C#CC(=O)[C@H]1CC[N@H+](C)C1	259253075	573967976	/nfs/dbraw/zinc/96/79/76/573967976.db2.gz	PXJFCSRWLXNVLY-VIFPVBQESA-N	0	0	180.251	0.030	10	30		ACEERN
N#C[C@@H](CSCCO)NC1CC1	45333303	573968011	/nfs/dbraw/zinc/96/80/11/573968011.db2.gz	JQMKJTWNLQZCGN-QMMMGPOBSA-N	0	0	186.280	0.356	10	30		ACEERN
C[C@@](O)(C=O)Cc1cccnc1N	85074004	573968090	/nfs/dbraw/zinc/96/80/90/573968090.db2.gz	UIZHMCFPBUYSGT-VIFPVBQESA-N	0	0	180.207	0.156	10	30		ACEERN
Cc1ccc(C#N)[n+]([O-])c1C#N	306945743	573968099	/nfs/dbraw/zinc/96/80/99/573968099.db2.gz	AVYHXEROVAXORE-UHFFFAOYSA-N	0	0	159.148	0.372	10	30		ACEERN
C[C@](O)(C=O)CC[C@H]1CCCO1	85074187	573968106	/nfs/dbraw/zinc/96/81/06/573968106.db2.gz	CHILIPYMZLFXSP-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
C=C(C)C(=O)c1cn[nH]n1	87598396	573968131	/nfs/dbraw/zinc/96/81/31/573968131.db2.gz	JRKDYBMKDOYJRM-UHFFFAOYSA-N	0	0	137.142	0.564	10	30		ACEERN
CC1=CC(=O)[C@@H](C(CO)CO)CC1	238219507	573968146	/nfs/dbraw/zinc/96/81/46/573968146.db2.gz	RAWZCIZXBZWYIZ-SECBINFHSA-N	0	0	184.235	0.513	10	30		ACEERN
N#CC1(NC[C@@H]2CCCO2)COC1	87597510	573968170	/nfs/dbraw/zinc/96/81/70/573968170.db2.gz	GKUJFNMFTGFAIR-QMMMGPOBSA-N	0	0	182.223	0.048	10	30		ACEERN
CCn1cc([C@](C)(O)C=O)cn1	85074088	573968171	/nfs/dbraw/zinc/96/81/71/573968171.db2.gz	BZKHMXSQYKITSB-MRVPVSSYSA-N	0	0	168.196	0.309	10	30		ACEERN
C[C@@](O)(C=O)c1ccco1	85074078	573969218	/nfs/dbraw/zinc/96/92/18/573969218.db2.gz	MCCLUQSEUUCWTE-SSDOTTSWSA-N	0	0	140.138	0.686	10	30		ACEERN
C[NH+]1CCC(CC#CC(=O)[O-])CC1	258192889	573970124	/nfs/dbraw/zinc/97/01/24/573970124.db2.gz	MTZVTXOULVMDOI-UHFFFAOYSA-N	0	0	181.235	0.806	10	30		ACEERN
CN[C@H](C#N)CN1CCC(OC)CC1	45310251	573969241	/nfs/dbraw/zinc/96/92/41/573969241.db2.gz	FTHXSKBPGXHGSA-SECBINFHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)CSCCOC	45332920	573969254	/nfs/dbraw/zinc/96/92/54/573969254.db2.gz	OIFXQALRLQMCIS-SSDOTTSWSA-N	0	0	174.269	0.478	10	30		ACEERN
C[C@@](O)(C=O)CC1CCOCC1	85074445	573969324	/nfs/dbraw/zinc/96/93/24/573969324.db2.gz	PRMVBQKFYRAICU-VIFPVBQESA-N	0	0	172.224	0.753	10	30		ACEERN
Cc1nc2c(n1C)CNC[C@@H]2C#N	259590198	573969364	/nfs/dbraw/zinc/96/93/64/573969364.db2.gz	FWMUTGSYPLUCFW-ZETCQYMHSA-N	0	0	176.223	0.439	10	30		ACEERN
C[C@](O)(C=O)c1cccnc1N	85074464	573969400	/nfs/dbraw/zinc/96/94/00/573969400.db2.gz	OZBVTICRLYKNFD-QMMMGPOBSA-N	0	0	166.180	0.070	10	30		ACEERN
CCN[C@@H](C#N)CN(C)C1CC1	45309100	573969436	/nfs/dbraw/zinc/96/94/36/573969436.db2.gz	GMWKSHVMKZIBMP-QMMMGPOBSA-N	0	0	167.256	0.582	10	30		ACEERN
C=CCN[C@@]1(C#N)CCN2CCC[C@@H]21	123259982	573969485	/nfs/dbraw/zinc/96/94/85/573969485.db2.gz	DXCCOARXYLAGFV-GHMZBOCLSA-N	0	0	191.278	0.892	10	30		ACEERN
CC[C@@H](C)OC[C@@H](C#N)NC	45330803	573969544	/nfs/dbraw/zinc/96/95/44/573969544.db2.gz	KYENNKIZQKOQBT-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
CC1(C#N)c2c(O)ccc(O)c21	238227800	573969620	/nfs/dbraw/zinc/96/96/20/573969620.db2.gz	PJNCIKVXZSJSTD-HTQZYQBOSA-N	0	0	161.160	0.470	10	30		ACEERN
N#CC[C@H](N)c1cn[nH]c1	259590112	573969674	/nfs/dbraw/zinc/96/96/74/573969674.db2.gz	BWBQNGKLNYFBJH-LURJTMIESA-N	0	0	136.158	0.323	10	30		ACEERN
CCN(CC)C[C@H](C#N)NC	45306760	573969690	/nfs/dbraw/zinc/96/96/90/573969690.db2.gz	FDOZWMSWBKLFEE-QMMMGPOBSA-N	0	0	155.245	0.440	10	30		ACEERN
CC[C@H](C)NC1(C#N)COC1	87597606	573969695	/nfs/dbraw/zinc/96/96/95/573969695.db2.gz	FJOBJLUWQINMFN-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
CCCOC(=O)N(C)CC=O	238228656	573969699	/nfs/dbraw/zinc/96/96/99/573969699.db2.gz	LERSWGBJMSNOHL-UHFFFAOYSA-N	0	0	159.185	0.664	10	30		ACEERN
Cc1cc(C[C@](C)(O)C=O)n(C)n1	85074195	573969717	/nfs/dbraw/zinc/96/97/17/573969717.db2.gz	MNDMENAWPOOFRO-VIFPVBQESA-N	0	0	182.223	0.221	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccnc(N)c1	85074457	573969745	/nfs/dbraw/zinc/96/97/45/573969745.db2.gz	KSZCCIKYQUNUAS-VIFPVBQESA-N	0	0	180.207	0.156	10	30		ACEERN
C#CCN[C@]1(C#N)CCN2CCC[C@@H]21	123260230	573969760	/nfs/dbraw/zinc/96/97/60/573969760.db2.gz	LEVJMBXKCCOTBX-MNOVXSKESA-N	0	0	189.262	0.340	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccncc1	85074483	573969775	/nfs/dbraw/zinc/96/97/75/573969775.db2.gz	PBXIQPVLKUSZNQ-VIFPVBQESA-N	0	0	165.192	0.574	10	30		ACEERN
C[C@](O)(C=O)CC1CCOCC1	85074443	573969921	/nfs/dbraw/zinc/96/99/21/573969921.db2.gz	PRMVBQKFYRAICU-SECBINFHSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@@](O)(C=O)C1CCOCC1	85074226	573970019	/nfs/dbraw/zinc/97/00/19/573970019.db2.gz	KQLPJQQDZOFWFV-MRVPVSSYSA-N	0	0	158.197	0.363	10	30		ACEERN
CC1(C#N)c2c(O)ccc(O)c21	238227736	573970071	/nfs/dbraw/zinc/97/00/71/573970071.db2.gz	PJNCIKVXZSJSTD-YUMQZZPRSA-N	0	0	161.160	0.470	10	30		ACEERN
N#C[C@H](CN1CCCC1)NC1CC1	45306635	573970086	/nfs/dbraw/zinc/97/00/86/573970086.db2.gz	RWBXTEQIALXMSB-SNVBAGLBSA-N	0	0	179.267	0.726	10	30		ACEERN
CCC(=O)C1(C#N)COC1	259254035	573972116	/nfs/dbraw/zinc/97/21/16/573972116.db2.gz	WWHGCMMRNLGUSY-UHFFFAOYSA-N	0	0	139.154	0.506	10	30		ACEERN
CC1=C(C(=O)N(C)C)C(=O)[C@@H](C)OC1	104395182	573972121	/nfs/dbraw/zinc/97/21/21/573972121.db2.gz	NDIXUYFHOPOWLM-SSDOTTSWSA-N	0	0	197.234	0.379	10	30		ACEERN
CO[P@](C)(=O)CC=O	81914540	573972130	/nfs/dbraw/zinc/97/21/30/573972130.db2.gz	DKBHPUJOIGUURC-QMMMGPOBSA-N	0	0	136.087	0.740	10	30		ACEERN
C=CC[C@H](N)C(=O)OCC1CC1	127818150	573972158	/nfs/dbraw/zinc/97/21/58/573972158.db2.gz	BQECSIGNYMWRMP-QMMMGPOBSA-N	0	0	169.224	0.843	10	30		ACEERN
CCCN[C@H](C#N)Cn1cccn1	45321916	573972203	/nfs/dbraw/zinc/97/22/03/573972203.db2.gz	RTJQWVRJZHMNRR-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
C=CC[C@@H](N)C(=O)OCCC	127814064	573972276	/nfs/dbraw/zinc/97/22/76/573972276.db2.gz	QSKIZLJRPIAHIY-SSDOTTSWSA-N	0	0	157.213	0.843	10	30		ACEERN
CC1=CN2C(=O)C(CC#N)N=C2N1	259590389	573972351	/nfs/dbraw/zinc/97/23/51/573972351.db2.gz	FZDOMJVLXFMCIA-UHFFFAOYSA-N	0	0	176.179	0.743	10	30		ACEERN
C=CC[C@@H](N)C(=O)OCC1CC1	127818370	573972369	/nfs/dbraw/zinc/97/23/69/573972369.db2.gz	BQECSIGNYMWRMP-MRVPVSSYSA-N	0	0	169.224	0.843	10	30		ACEERN
N#CCc1c[nH+]c(N)[nH]1	104397627	573972374	/nfs/dbraw/zinc/97/23/74/573972374.db2.gz	ZHAWYLJZECSLGS-UHFFFAOYSA-N	0	0	122.131	0.058	10	30		ACEERN
CC[C@@H](C=O)NC(C)=O	81915482	573972395	/nfs/dbraw/zinc/97/23/95/573972395.db2.gz	LZMPYUQNXUCREP-LURJTMIESA-N	0	0	129.159	0.100	10	30		ACEERN
C[C@](N)(C#N)CCCn1cncn1	45322038	573972502	/nfs/dbraw/zinc/97/25/02/573972502.db2.gz	CVOZWEMNRCNOLJ-MRVPVSSYSA-N	0	0	179.227	0.299	10	30		ACEERN
CCC[C@H]1CC(=CO)C(=O)O1	238229758	573972533	/nfs/dbraw/zinc/97/25/33/573972533.db2.gz	MROMRWSETZTXTD-RQJHMYQMSA-N	0	0	156.181	0.917	10	30		ACEERN
N#C[C@@H](N)COC[C@H]1CCCO1	45325276	573972573	/nfs/dbraw/zinc/97/25/73/573972573.db2.gz	JEJHZJCIDCRFKQ-HTQZYQBOSA-N	0	0	170.212	0.033	10	30		ACEERN
CCCOCCC#CCO	238236807	573972594	/nfs/dbraw/zinc/97/25/94/573972594.db2.gz	SNZIBAREEIICGR-UHFFFAOYSA-N	0	0	142.198	0.799	10	30		ACEERN
CCCCOC[C@@H](O)C=O	238229769	573972634	/nfs/dbraw/zinc/97/26/34/573972634.db2.gz	WUDXOTYDYRVKBU-ZETCQYMHSA-N	0	0	146.186	0.363	10	30		ACEERN
C[C@](N)(C#N)CCCCn1cncn1	45321967	573972640	/nfs/dbraw/zinc/97/26/40/573972640.db2.gz	SUFUGXAXFVIMOK-SECBINFHSA-N	0	0	193.254	0.689	10	30		ACEERN
CC(C)N[C@@H](C#N)Cn1ccnc1	45321483	573972690	/nfs/dbraw/zinc/97/26/90/573972690.db2.gz	DILUNXHWDGHBRK-VIFPVBQESA-N	0	0	178.239	0.773	10	30		ACEERN
C#CC[C@@H](N)C(=O)O[C@@H](C)CC	127817448	573972719	/nfs/dbraw/zinc/97/27/19/573972719.db2.gz	BARLUWSMGNDXMB-JGVFFNPUSA-N	0	0	169.224	0.679	10	30		ACEERN
CCN[C@@H](C#N)COCCOCC	45325443	573972752	/nfs/dbraw/zinc/97/27/52/573972752.db2.gz	RLHBKYWXRVEDEZ-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
C[C@@](N)(C#N)CCCCn1cncn1	45321970	573972758	/nfs/dbraw/zinc/97/27/58/573972758.db2.gz	SUFUGXAXFVIMOK-VIFPVBQESA-N	0	0	193.254	0.689	10	30		ACEERN
C#CC[C@H](N)C(=O)OCCC	127814784	573972883	/nfs/dbraw/zinc/97/28/83/573972883.db2.gz	FHISNXPSYYDINE-ZETCQYMHSA-N	0	0	155.197	0.290	10	30		ACEERN
C[C@](N)(C#N)CCCn1cccn1	45321934	573972889	/nfs/dbraw/zinc/97/28/89/573972889.db2.gz	RBQBQCFGFOWZSX-SECBINFHSA-N	0	0	178.239	0.904	10	30		ACEERN
CC[C@@H](C)N(CCOC)C[C@H](N)C#N	45317828	573974826	/nfs/dbraw/zinc/97/48/26/573974826.db2.gz	LKDSOTNIPZQBGA-NXEZZACHSA-N	0	0	199.298	0.584	10	30		ACEERN
CC1=C(C(=O)N(C)C)C(=O)CO[C@@H]1C	104395193	573974837	/nfs/dbraw/zinc/97/48/37/573974837.db2.gz	BWGFWBPAMZTSLJ-SSDOTTSWSA-N	0	0	197.234	0.379	10	30		ACEERN
C=C1C(C)(C)[C@@]2(O)CC[C@]1(C(N)=O)C2	238229870	573974891	/nfs/dbraw/zinc/97/48/91/573974891.db2.gz	VPQRYBSCLHVCTR-WDEREUQCSA-N	0	0	195.262	0.969	10	30		ACEERN
CC(C)N[C@H](C#N)Cn1cccn1	45321922	573974900	/nfs/dbraw/zinc/97/49/00/573974900.db2.gz	WYZUAYDUXWAMIO-SECBINFHSA-N	0	0	178.239	0.773	10	30		ACEERN
C=C[C@](C)(O)C(=O)CC	238228678	573974918	/nfs/dbraw/zinc/97/49/18/573974918.db2.gz	SROFGAUTAOXBOS-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
N#C[C@@H](Cn1cccn1)NC1CC1	45321931	573974957	/nfs/dbraw/zinc/97/49/57/573974957.db2.gz	SLXJUSWXOLLEEF-VIFPVBQESA-N	0	0	176.223	0.527	10	30		ACEERN
CCOCCOC[C@@H](C#N)NC	45325438	573974965	/nfs/dbraw/zinc/97/49/65/573974965.db2.gz	VDRKJAVSORQIMR-MRVPVSSYSA-N	0	0	172.228	0.151	10	30		ACEERN
Cc1ncsc1C[C@@H](N)C#N	259590415	573974976	/nfs/dbraw/zinc/97/49/76/573974976.db2.gz	FZPFKTPDXRUSDW-ZCFIWIBFSA-N	0	0	167.237	0.845	10	30		ACEERN
CCC1(CC)O[C@]1(C#N)CO	238229564	573974992	/nfs/dbraw/zinc/97/49/92/573974992.db2.gz	OFIQKNHUEHZYPY-MRVPVSSYSA-N	0	0	155.197	0.830	10	30		ACEERN
C=CCC(=O)NC1CC1	198628276	573975068	/nfs/dbraw/zinc/97/50/68/573975068.db2.gz	KNHRPTJJDZPSRW-UHFFFAOYSA-N	0	0	125.171	0.841	10	30		ACEERN
O=C[C@@H](O)C1CCCC1	81914807	573975148	/nfs/dbraw/zinc/97/51/48/573975148.db2.gz	PQZMRQPMYRIBDO-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
C#CC[C@H](N)C(=O)O[C@H](C)CC	127817687	573975154	/nfs/dbraw/zinc/97/51/54/573975154.db2.gz	BARLUWSMGNDXMB-SFYZADRCSA-N	0	0	169.224	0.679	10	30		ACEERN
N/C(=N/O)c1c[nH]c2ccc(O)cc12	104392513	573975205	/nfs/dbraw/zinc/97/52/05/573975205.db2.gz	KZFAIGVXEWNZFU-UHFFFAOYSA-N	0	0	191.190	0.968	10	30		ACEERN
CCCC(=O)NCCS	81914776	573975221	/nfs/dbraw/zinc/97/52/21/573975221.db2.gz	GEMHCIXUOAEJLO-UHFFFAOYSA-N	0	0	147.243	0.833	10	30		ACEERN
CC1=C(C(=O)N(C)C)C(=O)[C@H](C)OC1	104395184	573975260	/nfs/dbraw/zinc/97/52/60/573975260.db2.gz	NDIXUYFHOPOWLM-ZETCQYMHSA-N	0	0	197.234	0.379	10	30		ACEERN
C#CC[C@@H](N)C(=O)OCC1CC1	127818865	573975271	/nfs/dbraw/zinc/97/52/71/573975271.db2.gz	ZVUDPRWOTKOYEZ-MRVPVSSYSA-N	0	0	167.208	0.290	10	30		ACEERN
CCN[C@H](C#N)COCCOCC	45325441	573975369	/nfs/dbraw/zinc/97/53/69/573975369.db2.gz	RLHBKYWXRVEDEZ-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CN[C@](C)(C#N)CCCn1cncn1	45322046	573975394	/nfs/dbraw/zinc/97/53/94/573975394.db2.gz	SEJZLEHOPSAAFS-VIFPVBQESA-N	0	0	193.254	0.560	10	30		ACEERN
CC(C)(C=O)CC=O	81914499	573975396	/nfs/dbraw/zinc/97/53/96/573975396.db2.gz	FAPGBNMXFSUCGA-UHFFFAOYSA-N	0	0	114.144	0.801	10	30		ACEERN
CC(C)N[C@@H](C#N)Cn1cccn1	45321925	573975403	/nfs/dbraw/zinc/97/54/03/573975403.db2.gz	WYZUAYDUXWAMIO-VIFPVBQESA-N	0	0	178.239	0.773	10	30		ACEERN
CC#CC#CCCCO	198634161	573975428	/nfs/dbraw/zinc/97/54/28/573975428.db2.gz	VOVGANIIXKXXEN-UHFFFAOYSA-N	0	0	122.167	0.786	10	30		ACEERN
CN(C[C@@H](N)C#N)CC(C)(C)C	45317979	573975594	/nfs/dbraw/zinc/97/55/94/573975594.db2.gz	ITYCCMXSQYXRNP-QMMMGPOBSA-N	0	0	169.272	0.815	10	30		ACEERN
N#C[C@@H]1CC[C@@]2(CCCC2=O)N1	259590253	573975606	/nfs/dbraw/zinc/97/56/06/573975606.db2.gz	FXJZAULNRPJNBL-IONNQARKSA-N	0	0	164.208	0.754	10	30		ACEERN
CCN[C@H](C#N)Cn1cc(C)cn1	45322159	573975608	/nfs/dbraw/zinc/97/56/08/573975608.db2.gz	ISNZXSRBQODTDA-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CCN[C@H](C#N)Cn1ccnc1CC	45322937	573975637	/nfs/dbraw/zinc/97/56/37/573975637.db2.gz	QYQMYXRVSYNQPR-SECBINFHSA-N	0	0	192.266	0.947	10	30		ACEERN
O=CCCCCNC=O	81915237	573975674	/nfs/dbraw/zinc/97/56/74/573975674.db2.gz	CQMULCGZLORHCC-UHFFFAOYSA-N	0	0	129.159	0.102	10	30		ACEERN
CCCN[C@H](C#N)Cn1ccnc1	45321472	573975682	/nfs/dbraw/zinc/97/56/82/573975682.db2.gz	NEFVEJNLIYSLLE-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
O=CC[C@H](S)C=O	81915365	573975702	/nfs/dbraw/zinc/97/57/02/573975702.db2.gz	SSCOBLXXKAKRGM-BYPYZUCNSA-N	0	0	118.157	0.073	10	30		ACEERN
CC(C)C(=O)OCC=O	81914405	573975715	/nfs/dbraw/zinc/97/57/15/573975715.db2.gz	CSHAFUNPZJHCDD-UHFFFAOYSA-N	0	0	130.143	0.385	10	30		ACEERN
CN[C@@H](C#N)CSc1ncccn1	45365558	573975759	/nfs/dbraw/zinc/97/57/59/573975759.db2.gz	JGPVWMZNKXBSPJ-ZETCQYMHSA-N	0	0	194.263	0.680	10	30		ACEERN
C[C@@](N)(C#N)CCCn1cccn1	45321936	573975800	/nfs/dbraw/zinc/97/58/00/573975800.db2.gz	RBQBQCFGFOWZSX-VIFPVBQESA-N	0	0	178.239	0.904	10	30		ACEERN
CCN[C@@H](C#N)COC[C@H]1CCCO1	45325295	573975833	/nfs/dbraw/zinc/97/58/33/573975833.db2.gz	DXVOIPWOWKRETP-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@](C)(C#N)CCCn1cncn1	45322043	573975851	/nfs/dbraw/zinc/97/58/51/573975851.db2.gz	SEJZLEHOPSAAFS-SECBINFHSA-N	0	0	193.254	0.560	10	30		ACEERN
N#C[C@H](N)COC[C@@H]1CCCO1	45325281	573975889	/nfs/dbraw/zinc/97/58/89/573975889.db2.gz	JEJHZJCIDCRFKQ-YUMQZZPRSA-N	0	0	170.212	0.033	10	30		ACEERN
CCC1(CC)O[C@@]1(C#N)CO	238229846	573975892	/nfs/dbraw/zinc/97/58/92/573975892.db2.gz	OFIQKNHUEHZYPY-QMMMGPOBSA-N	0	0	155.197	0.830	10	30		ACEERN
CC(C)N[C@H](C#N)Cn1cncn1	45322026	573975911	/nfs/dbraw/zinc/97/59/11/573975911.db2.gz	RWUIJZDHQNSEIU-MRVPVSSYSA-N	0	0	179.227	0.168	10	30		ACEERN
O=CCCCc1ncc[nH]1	104400299	573976027	/nfs/dbraw/zinc/97/60/27/573976027.db2.gz	WIEOGTQQBXPEBZ-UHFFFAOYSA-N	0	0	138.170	0.931	10	30		ACEERN
CC[C@H](CC#N)N[C@H](C)C(=O)NC	42562740	573976067	/nfs/dbraw/zinc/97/60/67/573976067.db2.gz	SDXHVPKXQOLUIR-HTQZYQBOSA-N	0	0	183.255	0.403	10	30		ACEERN
CO[C@@]1(C#N)CCCOC1	85090869	573976073	/nfs/dbraw/zinc/97/60/73/573976073.db2.gz	IGENOTNBXBPQLE-SSDOTTSWSA-N	0	0	141.170	0.706	10	30		ACEERN
CN[C@H](C#N)COC[C@@H]1CCCO1	45325283	573976083	/nfs/dbraw/zinc/97/60/83/573976083.db2.gz	YDZUDOKDHWJIBY-BDAKNGLRSA-N	0	0	184.239	0.294	10	30		ACEERN
C[C@@H]1[C@H](C#N)CC(=O)N1C	259255212	573976086	/nfs/dbraw/zinc/97/60/86/573976086.db2.gz	FIWSENACIOBDDR-RITPCOANSA-N	0	0	138.170	0.377	10	30		ACEERN
CCN[C@H](C#N)COCCCOC	45323227	573976117	/nfs/dbraw/zinc/97/61/17/573976117.db2.gz	PVUIVVBKFBHFBN-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CO[C@@H](C#N)[C@H]1CCCOC1	85090930	573976119	/nfs/dbraw/zinc/97/61/19/573976119.db2.gz	MNQKSMWXWSGELS-YUMQZZPRSA-N	0	0	155.197	0.952	10	30		ACEERN
C=CC[C@@H](N)C(=O)OCCOCC	127824544	573976204	/nfs/dbraw/zinc/97/62/04/573976204.db2.gz	BOCHTPOYZFGRSL-MRVPVSSYSA-N	0	0	187.239	0.470	10	30		ACEERN
CC1=CC(=O)[C@H](CC=O)O1	238221617	573976207	/nfs/dbraw/zinc/97/62/07/573976207.db2.gz	NEHNBTJTDZRDDY-ZETCQYMHSA-N	0	0	140.138	0.447	10	30		ACEERN
CO[C@]1(C#N)CCCS(=O)(=O)C1	85090998	573976233	/nfs/dbraw/zinc/97/62/33/573976233.db2.gz	AMOXJWKUANLRHD-ZETCQYMHSA-N	0	0	189.236	0.104	10	30		ACEERN
CO[C@@H](C#N)[C@H]1CCOC1	85091037	573976251	/nfs/dbraw/zinc/97/62/51/573976251.db2.gz	WEAORVQMLAANRE-BQBZGAKWSA-N	0	0	141.170	0.561	10	30		ACEERN
CC1=CC(=O)[C@@](C)(CCO)O1	238220780	573978685	/nfs/dbraw/zinc/97/86/85/573978685.db2.gz	IJFWZSPJKICAIX-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
N#C[C@H](CCCC[NH3+])C(=O)[O-]	238562282	573977815	/nfs/dbraw/zinc/97/78/15/573977815.db2.gz	KGAMQXAQAGETFZ-LURJTMIESA-N	0	0	156.185	0.340	10	30		ACEERN
CO[C@@]1(C#N)CCOC1	85091119	573977816	/nfs/dbraw/zinc/97/78/16/573977816.db2.gz	NGTJRYJNBGLABX-ZCFIWIBFSA-N	0	0	127.143	0.315	10	30		ACEERN
CCC(=O)O[C@H](C)C#CC(C)=O	238220423	573977822	/nfs/dbraw/zinc/97/78/22/573977822.db2.gz	LSIQYHUWAPTZRU-MRVPVSSYSA-N	0	0	168.192	0.921	10	30		ACEERN
COCC[C@@](C)(C#N)OC	85090927	573978698	/nfs/dbraw/zinc/97/86/98/573978698.db2.gz	AHEDPHMCGJRJPJ-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CNC(=O)O/N=C(\C)[S@](C)=O	104403016	573977849	/nfs/dbraw/zinc/97/78/49/573977849.db2.gz	TZPTVLNJSLZVEI-TZOMUSMUSA-N	0	0	178.213	0.054	10	30		ACEERN
C[C@H](S)C(=O)N(C)C	81951607	573977868	/nfs/dbraw/zinc/97/78/68/573977868.db2.gz	XWRNVVHLXBWGDT-BYPYZUCNSA-N	0	0	133.216	0.393	10	30		ACEERN
COC[C@@](C)(C#N)OC	85091143	573977880	/nfs/dbraw/zinc/97/78/80/573977880.db2.gz	KLINBRUOPSHUPP-ZCFIWIBFSA-N	0	0	129.159	0.561	10	30		ACEERN
CC[C@@](C#N)(COC)OC	85091063	573978064	/nfs/dbraw/zinc/97/80/64/573978064.db2.gz	LIFZZKAINWJVRI-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
CO[C@@H](C#N)C1CCOCC1	85090866	573978087	/nfs/dbraw/zinc/97/80/87/573978087.db2.gz	UGVXCPPCBXSBSY-QMMMGPOBSA-N	0	0	155.197	0.952	10	30		ACEERN
CO[C@H](C#N)[C@@H]1CCCOC1	85090929	573978091	/nfs/dbraw/zinc/97/80/91/573978091.db2.gz	MNQKSMWXWSGELS-HTQZYQBOSA-N	0	0	155.197	0.952	10	30		ACEERN
CNC(=O)[C@@H](C)N(CCC#N)C1CC1	42549065	573978109	/nfs/dbraw/zinc/97/81/09/573978109.db2.gz	DBNMFEZQYBMHHI-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
Cc1ncn(C)c1CC#N	104400734	573978168	/nfs/dbraw/zinc/97/81/68/573978168.db2.gz	GTIMUJKEIAGLDS-UHFFFAOYSA-N	0	0	135.170	0.795	10	30		ACEERN
CO[C@@H](C#N)[C@@H]1CCOC1	85091035	573978175	/nfs/dbraw/zinc/97/81/75/573978175.db2.gz	WEAORVQMLAANRE-RQJHMYQMSA-N	0	0	141.170	0.561	10	30		ACEERN
CO[C@@]1(C#N)CCCS(=O)(=O)C1	85090999	573978332	/nfs/dbraw/zinc/97/83/32/573978332.db2.gz	AMOXJWKUANLRHD-SSDOTTSWSA-N	0	0	189.236	0.104	10	30		ACEERN
CCO[C@]1(C#N)CCOC1	85090679	573978337	/nfs/dbraw/zinc/97/83/37/573978337.db2.gz	CZVDDBAPBJNXLC-ZETCQYMHSA-N	0	0	141.170	0.706	10	30		ACEERN
CCO[C@]1(C#N)CCS(=O)(=O)C1	85090742	573978359	/nfs/dbraw/zinc/97/83/59/573978359.db2.gz	PAIGYLDEXXEPCS-ZETCQYMHSA-N	0	0	189.236	0.104	10	30		ACEERN
CCCC#C[C@H](O)C#CC(=O)OCC	238220886	573978381	/nfs/dbraw/zinc/97/83/81/573978381.db2.gz	KNVKRBIXTQKAJW-JTQLQIEISA-N	0	0	194.230	0.717	10	30		ACEERN
CO[C@H](C#N)[C@@H]1CCOC1	85091036	573978423	/nfs/dbraw/zinc/97/84/23/573978423.db2.gz	WEAORVQMLAANRE-RNFRBKRXSA-N	0	0	141.170	0.561	10	30		ACEERN
C[C@@H](S)C(=O)N(C)C	81951610	573978441	/nfs/dbraw/zinc/97/84/41/573978441.db2.gz	XWRNVVHLXBWGDT-SCSAIBSYSA-N	0	0	133.216	0.393	10	30		ACEERN
COC1(C#N)CCS(=O)(=O)CC1	85090993	573978466	/nfs/dbraw/zinc/97/84/66/573978466.db2.gz	BERIJQLCJBYMEC-UHFFFAOYSA-N	0	0	189.236	0.104	10	30		ACEERN
CCOC(=O)C(CC(C)=O)=NOC	256081259	573978478	/nfs/dbraw/zinc/97/84/78/573978478.db2.gz	HDMJBDNQNKWAHU-UHFFFAOYSA-N	0	0	187.195	0.531	10	30		ACEERN
CC1=CC(=O)[C@H](O)C1(C)C	238221747	573978563	/nfs/dbraw/zinc/97/85/63/573978563.db2.gz	OFGVSHRCBPMLOI-ZETCQYMHSA-N	0	0	140.182	0.903	10	30		ACEERN
CC[C@H](CC#N)N[C@@H](C)C(=O)NC	42562736	573978579	/nfs/dbraw/zinc/97/85/79/573978579.db2.gz	SDXHVPKXQOLUIR-JGVFFNPUSA-N	0	0	183.255	0.403	10	30		ACEERN
CCC(=O)O[C@@H](C#N)CC#N	238220609	573978634	/nfs/dbraw/zinc/97/86/34/573978634.db2.gz	UFXDSKLEVJNVBB-ZCFIWIBFSA-N	0	0	152.153	0.745	10	30		ACEERN
CCCCN1CCCN=C1NC#N	238220454	573978677	/nfs/dbraw/zinc/97/86/77/573978677.db2.gz	SCPUPUUJRDZIGD-UHFFFAOYSA-N	0	0	180.255	0.919	10	30		ACEERN
CC[C@H](C#N)N[C@@](C)(CO)COC	716888725	573979557	/nfs/dbraw/zinc/97/95/57/573979557.db2.gz	XLVNYDZGWMNSHA-BDAKNGLRSA-N	0	0	186.255	0.276	10	30		ACEERN
N#CC(=O)c1ccc2[nH]c(=O)[nH]c2c1	259256209	573979598	/nfs/dbraw/zinc/97/95/98/573979598.db2.gz	SOGWGSASYLVOHG-UHFFFAOYSA-N	0	0	187.158	0.562	10	30		ACEERN
O=C1C[C@@H]2CCC[C@H]2N1O	17902333	573979622	/nfs/dbraw/zinc/97/96/22/573979622.db2.gz	FAWUHNAXMNWASP-NTSWFWBYSA-N	0	0	141.170	0.777	10	30		ACEERN
CC[C@H](C#N)N[C@](C)(CO)COC	716888839	573979644	/nfs/dbraw/zinc/97/96/44/573979644.db2.gz	XLVNYDZGWMNSHA-RKDXNWHRSA-N	0	0	186.255	0.276	10	30		ACEERN
CNC(=O)[C@H](C)N(CCC#N)C1CC1	42549062	573979696	/nfs/dbraw/zinc/97/96/96/573979696.db2.gz	DBNMFEZQYBMHHI-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](C#N)N[C@](C)(CO)COC	716888805	573979994	/nfs/dbraw/zinc/97/99/94/573979994.db2.gz	XLVNYDZGWMNSHA-DTWKUNHWSA-N	0	0	186.255	0.276	10	30		ACEERN
O=C1C[C@H]2CCC[C@H]2N1O	17902331	573980008	/nfs/dbraw/zinc/98/00/08/573980008.db2.gz	FAWUHNAXMNWASP-PHDIDXHHSA-N	0	0	141.170	0.777	10	30		ACEERN
CNC(=O)O/N=C(\C)[S@@](C)=O	104403017	573980104	/nfs/dbraw/zinc/98/01/04/573980104.db2.gz	TZPTVLNJSLZVEI-ZPMKCOPCSA-N	0	0	178.213	0.054	10	30		ACEERN
CC1=CC(C)(C)NC(=NC(N)=O)N1	238224066	573980158	/nfs/dbraw/zinc/98/01/58/573980158.db2.gz	XUDWZQYETQBACB-UHFFFAOYSA-N	0	0	182.227	0.296	10	30		ACEERN
C[C@H](O)Cc1cc(C#N)c(O)cc1O	258194229	573980283	/nfs/dbraw/zinc/98/02/83/573980283.db2.gz	XQIFQTQJKMGLDU-LURJTMIESA-N	0	0	193.202	0.893	10	30		ACEERN
CN1C(=O)[C@H](C=O)Oc2cccnc21	259255741	573980334	/nfs/dbraw/zinc/98/03/34/573980334.db2.gz	ANDVEDIXHVPDBQ-ZETCQYMHSA-N	0	0	192.174	0.004	10	30		ACEERN
C[C@@H](C=O)N1CCCC1=O	82062854	573983861	/nfs/dbraw/zinc/98/38/61/573983861.db2.gz	XWKVQLBQTYGLCL-LURJTMIESA-N	0	0	141.170	0.196	10	30		ACEERN
N#Cc1c[nH]nc1C#N	82104384	573983991	/nfs/dbraw/zinc/98/39/91/573983991.db2.gz	NDGSDCLCVGQSKB-UHFFFAOYSA-N	0	0	118.099	0.153	10	30		ACEERN
C[C@H](C#N)CN[C@@H](C)C(=O)N(C)C	42570667	573983382	/nfs/dbraw/zinc/98/33/82/573983382.db2.gz	YSXMITAOYCISDB-SFYZADRCSA-N	0	0	183.255	0.212	10	30		ACEERN
CC1(C)CC[C@H](C#N)NC1=O	238225744	573983525	/nfs/dbraw/zinc/98/35/25/573983525.db2.gz	LJMWABRKUPUSLJ-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
CCO[C@@H](C=O)OC	82088188	573983576	/nfs/dbraw/zinc/98/35/76/573983576.db2.gz	WTJQHYPHINNSGE-YFKPBYRVSA-N	0	0	118.132	0.194	10	30		ACEERN
CC[C@H](S)C(=O)N(C)C	82076546	573983611	/nfs/dbraw/zinc/98/36/11/573983611.db2.gz	UDUMHIOOIWFPJP-YFKPBYRVSA-N	0	0	147.243	0.783	10	30		ACEERN
COCCCC[C@H](C#N)CO	127980561	573983759	/nfs/dbraw/zinc/98/37/59/573983759.db2.gz	WUTOCICDZONCTL-MRVPVSSYSA-N	0	0	157.213	0.935	10	30		ACEERN
CC1(C)C[C@H](O)[C@@H](C#N)CO1	259589685	573983771	/nfs/dbraw/zinc/98/37/71/573983771.db2.gz	LEJNOJVORSXYTK-BQBZGAKWSA-N	0	0	155.197	0.686	10	30		ACEERN
CC1=C(N)C(=O)C(C(C)C)=C(N)C1=O	238224663	573983830	/nfs/dbraw/zinc/98/38/30/573983830.db2.gz	GJIDHZJUEDYMIR-UHFFFAOYSA-N	0	0	194.234	0.240	10	30		ACEERN
CCCc1nc(/C(N)=N/O)co1	238225610	573983847	/nfs/dbraw/zinc/98/38/47/573983847.db2.gz	PLQICUXCPUTNHN-UHFFFAOYSA-N	0	0	169.184	0.722	10	30		ACEERN
CC1(C)C(=O)[C@H]1C#N	238230221	573986542	/nfs/dbraw/zinc/98/65/42/573986542.db2.gz	QPMSOZQPMPWCKA-SCSAIBSYSA-N	0	0	109.128	0.735	10	30		ACEERN
N#CC[C@@H](N)c1cccc(C#N)n1	104454863	573986562	/nfs/dbraw/zinc/98/65/62/573986562.db2.gz	VPKGQGDMXYSBPU-MRVPVSSYSA-N	0	0	172.191	0.867	10	30		ACEERN
COCC[C@H](CO)CS	258195148	573985994	/nfs/dbraw/zinc/98/59/94/573985994.db2.gz	PGAXVUWKAKVAGM-ZCFIWIBFSA-N	0	0	150.243	0.561	10	30		ACEERN
CNC(=O)[C@@H](C)N[C@@H](C)CC#N	42562873	573986123	/nfs/dbraw/zinc/98/61/23/573986123.db2.gz	SPSXGOJAQXYCFM-NKWVEPMBSA-N	0	0	169.228	0.013	10	30		ACEERN
N#CC[C@@H](N)c1ncccc1[N+](=O)[O-]	104450633	573986136	/nfs/dbraw/zinc/98/61/36/573986136.db2.gz	QMAZUTJTUIZUDI-ZCFIWIBFSA-N	0	0	192.178	0.903	10	30		ACEERN
CNC(=O)[C@H](C)N[C@@H](C)CC#N	42562869	573986233	/nfs/dbraw/zinc/98/62/33/573986233.db2.gz	SPSXGOJAQXYCFM-BQBZGAKWSA-N	0	0	169.228	0.013	10	30		ACEERN
CSc1nnccc1/C(N)=N/O	87615326	573986284	/nfs/dbraw/zinc/98/62/84/573986284.db2.gz	RWDOMZSAVPWMKH-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
CC(C)Oc1nnccc1/C(N)=N/O	87615091	573986302	/nfs/dbraw/zinc/98/63/02/573986302.db2.gz	WIOGDPYRBSXBGB-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
COC(=O)[C@@H](O)c1ccccc1C#N	258196614	573986991	/nfs/dbraw/zinc/98/69/91/573986991.db2.gz	YAEFDLUIABAIFN-VIFPVBQESA-N	0	0	191.186	0.765	10	30		ACEERN
CC(C)[C@H](C=O)[C@H](C)O	238226051	573987002	/nfs/dbraw/zinc/98/70/02/573987002.db2.gz	QBUZDDWAZYTGBV-BQBZGAKWSA-N	0	0	130.187	0.838	10	30		ACEERN
CCC[C@@](C)(O)C#CC#CCCO	238230224	573987050	/nfs/dbraw/zinc/98/70/50/573987050.db2.gz	JLAZWLVOIPGQLW-LLVKDONJSA-N	0	0	180.247	0.927	10	30		ACEERN
CCC[C@@](C)(O)C#CCO	238230314	573987221	/nfs/dbraw/zinc/98/72/21/573987221.db2.gz	XAYJRVLEEWDCSP-MRVPVSSYSA-N	0	0	142.198	0.533	10	30		ACEERN
CC(C)[C@H]1CC(=O)O[C@H]1C=O	238226470	573987431	/nfs/dbraw/zinc/98/74/31/573987431.db2.gz	WHHVKOBPUYESCG-RQJHMYQMSA-N	0	0	156.181	0.773	10	30		ACEERN
CC1=CC=CC(=O)[C@@]1(C)O	238226496	573987498	/nfs/dbraw/zinc/98/74/98/573987498.db2.gz	JCNLXBYWRGNULJ-QMMMGPOBSA-N	0	0	138.166	0.823	10	30		ACEERN
C=C[C@H](S)CO	82127766	573987502	/nfs/dbraw/zinc/98/75/02/573987502.db2.gz	YVWQBWHXISJROG-BYPYZUCNSA-N	0	0	104.174	0.463	10	30		ACEERN
CC/C=N/N(CC)CCO	238225995	573987550	/nfs/dbraw/zinc/98/75/50/573987550.db2.gz	WVSJRYZNGTVUDM-VMPITWQZSA-N	0	0	144.218	0.696	10	30		ACEERN
CCC1(CC)[C@@H](C#N)[C@@]1(C#N)C(N)=O	238230246	573987670	/nfs/dbraw/zinc/98/76/70/573987670.db2.gz	SLGDWDHAAQCHPG-XCBNKYQSSA-N	0	0	191.234	0.941	10	30		ACEERN
N#CC[C@@H](N)c1ccc([N+](=O)[O-])nc1	104455727	573989591	/nfs/dbraw/zinc/98/95/91/573989591.db2.gz	MGXCMZOXESHMTO-SSDOTTSWSA-N	0	0	192.178	0.903	10	30		ACEERN
N#Cc1cc(N)c(N)c([N+](=O)[O-])c1	104459825	573989047	/nfs/dbraw/zinc/98/90/47/573989047.db2.gz	SLKNLEPONRUFSK-UHFFFAOYSA-N	0	0	178.151	0.631	10	30		ACEERN
C[C@@H](CCO)CNCC#N	85131455	573989077	/nfs/dbraw/zinc/98/90/77/573989077.db2.gz	OTGAANZYIUAJTI-ZETCQYMHSA-N	0	0	142.202	0.118	10	30		ACEERN
C[C@@H]1C[C@@H]([C@H](N)C#N)CCO1	259589863	573989085	/nfs/dbraw/zinc/98/90/85/573989085.db2.gz	LGVHXOQWAMRMTA-GJMOJQLCSA-N	0	0	154.213	0.652	10	30		ACEERN
CC[C@@H](CO)Nc1nnccc1C#N	87615387	573989318	/nfs/dbraw/zinc/98/93/18/573989318.db2.gz	YFJXLXBGKKTKHS-QMMMGPOBSA-N	0	0	192.222	0.531	10	30		ACEERN
CCC1(CC)[C@H](C#N)[C@@]1(C#N)C(N)=O	238230932	573990101	/nfs/dbraw/zinc/99/01/01/573990101.db2.gz	SLGDWDHAAQCHPG-XVKPBYJWSA-N	0	0	191.234	0.941	10	30		ACEERN
COC(=O)[C@@H](C#N)c1ccncc1	87618476	573990112	/nfs/dbraw/zinc/99/01/12/573990112.db2.gz	CAPPPWPODPVODX-QMMMGPOBSA-N	0	0	176.175	0.862	10	30		ACEERN
CCC1(CC)[C@H](C#N)[C@]1(C#N)C(N)=O	238230957	573990135	/nfs/dbraw/zinc/99/01/35/573990135.db2.gz	SLGDWDHAAQCHPG-OIBJUYFYSA-N	0	0	191.234	0.941	10	30		ACEERN
CCNC(=O)[C@H](C)S	82217129	573990247	/nfs/dbraw/zinc/99/02/47/573990247.db2.gz	HDXSXDQEENENPH-BYPYZUCNSA-N	0	0	133.216	0.441	10	30		ACEERN
O=C[C@@H](F)CCCO	104466296	573990487	/nfs/dbraw/zinc/99/04/87/573990487.db2.gz	NNXMWOFLLUAFPC-YFKPBYRVSA-N	0	0	120.123	0.296	10	30		ACEERN
Cn1cnc([C@@H](F)C=O)c1	104464678	573990518	/nfs/dbraw/zinc/99/05/18/573990518.db2.gz	WMGPFBHJLZRDPP-YFKPBYRVSA-N	0	0	142.133	0.630	10	30		ACEERN
C=C[C@H](F)C=O	104465730	573993164	/nfs/dbraw/zinc/99/31/64/573993164.db2.gz	WCFFFEPEUHTPSS-BYPYZUCNSA-N	0	0	88.081	0.709	10	30		ACEERN
O=C[C@@H](F)c1c[nH]cn1	104464183	573993179	/nfs/dbraw/zinc/99/31/79/573993179.db2.gz	IHXFXFDPHQBTQR-SCSAIBSYSA-N	0	0	128.106	0.619	10	30		ACEERN
C=CC[C@@H](O)C(=O)CC	238232672	573993191	/nfs/dbraw/zinc/99/31/91/573993191.db2.gz	OFRYPLFKKDDYQK-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C[C@@H](F)C=O	104465733	573992548	/nfs/dbraw/zinc/99/25/48/573992548.db2.gz	WCFFFEPEUHTPSS-SCSAIBSYSA-N	0	0	88.081	0.709	10	30		ACEERN
CC1(C)[C@H](C=O)CC12OCCO2	238232676	573992586	/nfs/dbraw/zinc/99/25/86/573992586.db2.gz	DVISZQJFCSJFPT-ZETCQYMHSA-N	0	0	170.208	0.975	10	30		ACEERN
CC1(C)COC(NCCS)=N1	238232787	573992669	/nfs/dbraw/zinc/99/26/69/573992669.db2.gz	NBYRWMKYMFBMFX-UHFFFAOYSA-N	0	0	174.269	0.671	10	30		ACEERN
N#CC1(c2ccncc2)CC(O)C1	87618248	573992720	/nfs/dbraw/zinc/99/27/20/573992720.db2.gz	DXQYKXMRWIDANZ-UHFFFAOYSA-N	0	0	174.203	0.998	10	30		ACEERN
COC(=O)[C@@H](C#N)c1cccnc1	87617762	573992841	/nfs/dbraw/zinc/99/28/41/573992841.db2.gz	AFKCHHHEAXSGKH-QMMMGPOBSA-N	0	0	176.175	0.862	10	30		ACEERN
O=C[C@H](F)CCn1ccnc1	104465202	573992859	/nfs/dbraw/zinc/99/28/59/573992859.db2.gz	ZVXZOHHAZMYYFB-SSDOTTSWSA-N	0	0	156.160	0.810	10	30		ACEERN
COC(=O)[C@H](C#N)c1cccnc1	87617764	573992917	/nfs/dbraw/zinc/99/29/17/573992917.db2.gz	AFKCHHHEAXSGKH-MRVPVSSYSA-N	0	0	176.175	0.862	10	30		ACEERN
O=C[C@@H](F)CCc1ncc[nH]1	104465207	573992936	/nfs/dbraw/zinc/99/29/36/573992936.db2.gz	BTIACMJRDMQJKP-LURJTMIESA-N	0	0	156.160	0.879	10	30		ACEERN
O=C[C@H](F)CCCO	104466300	573993077	/nfs/dbraw/zinc/99/30/77/573993077.db2.gz	NNXMWOFLLUAFPC-RXMQYKEDSA-N	0	0	120.123	0.296	10	30		ACEERN
O=C[C@H](F)Cc1ncc[nH]1	104464685	573993081	/nfs/dbraw/zinc/99/30/81/573993081.db2.gz	ZBDAZIYTTQUVJE-RXMQYKEDSA-N	0	0	142.133	0.489	10	30		ACEERN
CCCC/C(CO)=N/O	238234003	573993111	/nfs/dbraw/zinc/99/31/11/573993111.db2.gz	PIXLFOQMIUWYRQ-SREVYHEPSA-N	0	0	131.175	0.999	10	30		ACEERN
O=C[C@@H](F)CCn1ccnc1	104465199	573993433	/nfs/dbraw/zinc/99/34/33/573993433.db2.gz	ZVXZOHHAZMYYFB-ZETCQYMHSA-N	0	0	156.160	0.810	10	30		ACEERN
N#CC1=CC2=NC(=O)CN2C=C1	104466898	573993443	/nfs/dbraw/zinc/99/34/43/573993443.db2.gz	OBKNRTZKMNVXMZ-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
Cc1ncc2cc(C#N)cn2n1	259590866	573993445	/nfs/dbraw/zinc/99/34/45/573993445.db2.gz	BXWDPTCVWMBBSS-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CCc1nccn1C(=O)CC#N	82254861	573993472	/nfs/dbraw/zinc/99/34/72/573993472.db2.gz	DSYUGPQNROSOQC-UHFFFAOYSA-N	0	0	163.180	0.999	10	30		ACEERN
Cc1ncc(C(C)(C)C#N)nn1	259590770	573993543	/nfs/dbraw/zinc/99/35/43/573993543.db2.gz	BXCGKWBSSROFCP-UHFFFAOYSA-N	0	0	162.196	0.981	10	30		ACEERN
CCC1([C@@H](C)C=O)OCCO1	238233632	573993544	/nfs/dbraw/zinc/99/35/44/573993544.db2.gz	XKSMWQKDWYPFSO-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
CC1(C)COC([C@H](CO)CC#N)=N1	238232858	573993557	/nfs/dbraw/zinc/99/35/57/573993557.db2.gz	IFHBRWBXKFWLCW-ZETCQYMHSA-N	0	0	182.223	0.716	10	30		ACEERN
O=C[C@@H](F)Cc1ncc[nH]1	104464682	573993570	/nfs/dbraw/zinc/99/35/70/573993570.db2.gz	ZBDAZIYTTQUVJE-YFKPBYRVSA-N	0	0	142.133	0.489	10	30		ACEERN
COC(=O)C[C@H](F)C=O	104464659	573993609	/nfs/dbraw/zinc/99/36/09/573993609.db2.gz	TUEXCESZJMPHOS-BYPYZUCNSA-N	0	0	134.106	0.087	10	30		ACEERN
Cn1cnc([C@H](F)C=O)c1	104464674	573993654	/nfs/dbraw/zinc/99/36/54/573993654.db2.gz	WMGPFBHJLZRDPP-RXMQYKEDSA-N	0	0	142.133	0.630	10	30		ACEERN
C[C@H](CO)CSCC[C@@H](N)C#N	85139938	573993874	/nfs/dbraw/zinc/99/38/74/573993874.db2.gz	RESMELQVJQMSOR-HTQZYQBOSA-N	0	0	188.296	0.589	10	30		ACEERN
C[C@H](CCO)SCC=O	85146334	573995172	/nfs/dbraw/zinc/99/51/72/573995172.db2.gz	XPBWOAYROHTADO-ZCFIWIBFSA-N	0	0	148.227	0.689	10	30		ACEERN
CC1(C)C[C@@H]2CC(=O)N2[C@H]1C=O	238234370	573994866	/nfs/dbraw/zinc/99/48/66/573994866.db2.gz	GQWMXULGNSVGLJ-BQBZGAKWSA-N	0	0	167.208	0.585	10	30		ACEERN
C[C@H](CO)CSCCC=O	85139722	573997664	/nfs/dbraw/zinc/99/76/64/573997664.db2.gz	IPIOXHNQUZPOGP-SSDOTTSWSA-N	0	0	162.254	0.937	10	30		ACEERN
N#C[C@H]1COC(=O)N(C2CC2)C1	259266081	573997751	/nfs/dbraw/zinc/99/77/51/573997751.db2.gz	JQGOUQHVFHXRPB-ZCFIWIBFSA-N	0	0	166.180	0.741	10	30		ACEERN
CCCCNC(/C=N/O)=N/O	238236962	573997852	/nfs/dbraw/zinc/99/78/52/573997852.db2.gz	OMWGAXIANIEWGY-VMPITWQZSA-N	0	0	159.189	0.624	10	30		ACEERN
COCC(=O)Nc1ncccc1C#N	82276335	573998012	/nfs/dbraw/zinc/99/80/12/573998012.db2.gz	JZNAGOFSRIGGJO-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
N#CCC(=O)Nc1ncccc1C#N	82275127	573998136	/nfs/dbraw/zinc/99/81/36/573998136.db2.gz	TYOZFTIFPZICCM-UHFFFAOYSA-N	0	0	186.174	0.805	10	30		ACEERN
C#CC[C@H]1NC(=O)N(CCCC)C1=O	128019444	573998230	/nfs/dbraw/zinc/99/82/30/573998230.db2.gz	QGDGGJBAPZFDGD-MRVPVSSYSA-N	0	0	194.234	0.730	10	30		ACEERN
CC1(C)[C@H](O)C[C@H]1C#N	238237035	573998264	/nfs/dbraw/zinc/99/82/64/573998264.db2.gz	JYBAAQIAZIVRHC-NTSWFWBYSA-N	0	0	125.171	0.917	10	30		ACEERN
CC1=C[C@H]2O[C@@]2(C)[C@@]2(CO2)C1=O	238236057	574000315	/nfs/dbraw/zinc/00/03/15/574000315.db2.gz	CEWCFPPEYSPSSK-FTLITQJKSA-N	0	0	166.176	0.442	10	30		ACEERN
Cn1cncc1[C@@H](C#N)NC1CC1	85170272	574000350	/nfs/dbraw/zinc/00/03/50/574000350.db2.gz	QEEMNHNLGJDGHO-MRVPVSSYSA-N	0	0	176.223	0.737	10	30		ACEERN
CN1Cc2ncoc2[C@@H]1C#N	259591214	574000387	/nfs/dbraw/zinc/00/03/87/574000387.db2.gz	BZLIMUGKELUJNW-LURJTMIESA-N	0	0	149.153	0.685	10	30		ACEERN
CC(=O)CC(=O)Nc1n[nH]c(C)n1	82277017	574000472	/nfs/dbraw/zinc/00/04/72/574000472.db2.gz	LKVXFPNQYBKWHP-UHFFFAOYSA-N	0	0	182.183	0.680	10	30		ACEERN
Cn1cncc1C(=O)CCC#N	85168160	574000512	/nfs/dbraw/zinc/00/05/12/574000512.db2.gz	IILGTTGJUDQWKR-UHFFFAOYSA-N	0	0	163.180	0.907	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)Cc1ncco1	259591366	574000525	/nfs/dbraw/zinc/00/05/25/574000525.db2.gz	GZMKFOPMKOUIBY-SSDOTTSWSA-N	0	0	193.206	0.588	10	30		ACEERN
C=C[C@@](C)(O)C(=O)CC	238236201	574000561	/nfs/dbraw/zinc/00/05/61/574000561.db2.gz	SROFGAUTAOXBOS-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
CC(C)N[C@H](C#N)c1cncn1C	85170270	574000658	/nfs/dbraw/zinc/00/06/58/574000658.db2.gz	JHWFRGYTDJCCKH-MRVPVSSYSA-N	0	0	178.239	0.983	10	30		ACEERN
CN(C)[C@@H](C#N)c1cncn1C	85171920	574000742	/nfs/dbraw/zinc/00/07/42/574000742.db2.gz	RRMHLULHHGPFMT-ZETCQYMHSA-N	0	0	164.212	0.546	10	30		ACEERN
Cn1cncc1[C@H]1CC(=O)C=CO1	85182491	574000857	/nfs/dbraw/zinc/00/08/57/574000857.db2.gz	FTGWRAXBIVDWBQ-SECBINFHSA-N	0	0	178.191	0.964	10	30		ACEERN
CCCC[C@@H](C=O)ON	238238106	574002437	/nfs/dbraw/zinc/00/24/37/574002437.db2.gz	IVZNBVORFHJBJN-LURJTMIESA-N	0	0	131.175	0.634	10	30		ACEERN
CC1(C[C@@H]2O[C@@]2(C)C=O)OCCO1	238237835	574002614	/nfs/dbraw/zinc/00/26/14/574002614.db2.gz	MSSVLMXDPUQLAU-YUMQZZPRSA-N	0	0	186.207	0.496	10	30		ACEERN
CCC[C@H]1O[C@H](O)C=CC1=O	238237699	574002671	/nfs/dbraw/zinc/00/26/71/574002671.db2.gz	MWVHKARYHPMRNQ-SFYZADRCSA-N	0	0	156.181	0.629	10	30		ACEERN
CC1(C[C@H]2O[C@@]2(C)C=O)OCCO1	238237942	574002860	/nfs/dbraw/zinc/00/28/60/574002860.db2.gz	MSSVLMXDPUQLAU-SFYZADRCSA-N	0	0	186.207	0.496	10	30		ACEERN
CO[C@@H](C#N)c1cncn1C	85182783	574002928	/nfs/dbraw/zinc/00/29/28/574002928.db2.gz	SWGSTCHVHTZZPN-ZETCQYMHSA-N	0	0	151.169	0.631	10	30		ACEERN
CCOC(=O)C(=O)Nc1nnc(C)[nH]1	82278379	574002997	/nfs/dbraw/zinc/00/29/97/574002997.db2.gz	SFQGIVADXWCCDI-UHFFFAOYSA-N	0	0	198.182	0.264	10	30		ACEERN
N#C[C@@]1(C(N)=O)CC=CCC1	223720709	574003747	/nfs/dbraw/zinc/00/37/47/574003747.db2.gz	VWSCMKITOKBHTC-MRVPVSSYSA-N	0	0	150.181	0.722	10	30		ACEERN
CO[C@H](C#N)c1cncn1C	85182782	574003761	/nfs/dbraw/zinc/00/37/61/574003761.db2.gz	SWGSTCHVHTZZPN-SSDOTTSWSA-N	0	0	151.169	0.631	10	30		ACEERN
CC=C1C(=O)CC(=O)C1OC	238238824	574003767	/nfs/dbraw/zinc/00/37/67/574003767.db2.gz	PKBBVUQLOGBTMP-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
CCn1ccn(CC#N)c1=O	87666401	574003792	/nfs/dbraw/zinc/00/37/92/574003792.db2.gz	GFIVFTXOKHERNM-UHFFFAOYSA-N	0	0	151.169	0.193	10	30		ACEERN
CCn1ccn(C[C@H](C)C#N)c1=O	87666399	574003825	/nfs/dbraw/zinc/00/38/25/574003825.db2.gz	UQFMWAOOIVXIAE-MRVPVSSYSA-N	0	0	179.223	0.829	10	30		ACEERN
C[C@@H](CS)Cn1ccn(C)c1=O	87667155	574003865	/nfs/dbraw/zinc/00/38/65/574003865.db2.gz	PJKMOTDZAJMXCH-SSDOTTSWSA-N	0	0	186.280	0.753	10	30		ACEERN
Cc1nnc(CCC#N)[nH]1	259271024	574003891	/nfs/dbraw/zinc/00/38/91/574003891.db2.gz	BTZNADRSYYOJBV-UHFFFAOYSA-N	0	0	136.158	0.569	10	30		ACEERN
CCCn1ccn(CC#N)c1=O	87666414	574003894	/nfs/dbraw/zinc/00/38/94/574003894.db2.gz	ONRPTWVIRMBSNS-UHFFFAOYSA-N	0	0	165.196	0.583	10	30		ACEERN
CC(C)N[C@@H](C#N)c1cncn1C	85170267	574003902	/nfs/dbraw/zinc/00/39/02/574003902.db2.gz	JHWFRGYTDJCCKH-QMMMGPOBSA-N	0	0	178.239	0.983	10	30		ACEERN
CCNC(=O)/N=C/NC(=O)NCC	238238459	574003916	/nfs/dbraw/zinc/00/39/16/574003916.db2.gz	AAOBZTDSKUQJLN-UHFFFAOYSA-N	0	0	186.215	0.063	10	30		ACEERN
CCN[C@@H](C#N)c1cncn1C	85170256	574003969	/nfs/dbraw/zinc/00/39/69/574003969.db2.gz	FGNLANBIHDWIBW-ZETCQYMHSA-N	0	0	164.212	0.594	10	30		ACEERN
C=Cc1ccc(O)c(O)c1N	223722127	574004063	/nfs/dbraw/zinc/00/40/63/574004063.db2.gz	PBSACZLZJVHSGK-ZETCQYMHSA-N	0	0	151.165	0.451	10	30		ACEERN
CCC1=CC(=O)CC1=O	238239111	574004077	/nfs/dbraw/zinc/00/40/77/574004077.db2.gz	LYCRAVSRWJPLFN-UHFFFAOYSA-N	0	0	124.139	0.865	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)Cc1ncco1	259591372	574004147	/nfs/dbraw/zinc/00/41/47/574004147.db2.gz	GZMKFOPMKOUIBY-ZETCQYMHSA-N	0	0	193.206	0.588	10	30		ACEERN
CC1(C[C@H]2O[C@]2(C)C=O)OCCO1	238237955	574004168	/nfs/dbraw/zinc/00/41/68/574004168.db2.gz	MSSVLMXDPUQLAU-HTQZYQBOSA-N	0	0	186.207	0.496	10	30		ACEERN
CCCC[C@@H](C=O)OS(C)(=O)=O	238238164	574004175	/nfs/dbraw/zinc/00/41/75/574004175.db2.gz	FAAAIEGXNBRQIU-ZETCQYMHSA-N	0	0	194.252	0.720	10	30		ACEERN
N#Cc1cncc(Nc2cncnc2)n1	259591718	574004180	/nfs/dbraw/zinc/00/41/80/574004180.db2.gz	CHCAGLABAWLNHH-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
CON=CN(C)C(=O)N(C)C	396038497	574004285	/nfs/dbraw/zinc/00/42/85/574004285.db2.gz	HDWZPYGMKNGJRT-UHFFFAOYSA-N	0	0	159.189	0.190	10	30		ACEERN
O=CCn1ccn(C2CC2)c1=O	87666627	574004432	/nfs/dbraw/zinc/00/44/32/574004432.db2.gz	GCWGHHQXAVDKRG-UHFFFAOYSA-N	0	0	166.180	0.184	10	30		ACEERN
O=c1n(CCS)ccn1C1CC1	87667226	574004441	/nfs/dbraw/zinc/00/44/41/574004441.db2.gz	KTWMGTWXCGHJDI-UHFFFAOYSA-N	0	0	184.264	0.915	10	30		ACEERN
N#Cc1nc(CO)c2n1CCCC2	259270534	574004723	/nfs/dbraw/zinc/00/47/23/574004723.db2.gz	FBEROIFXLRSNIH-UHFFFAOYSA-N	0	0	177.207	0.583	10	30		ACEERN
C=CC[C@H]1NC(=O)N(CCC)C1=O	128039251	574004746	/nfs/dbraw/zinc/00/47/46/574004746.db2.gz	BNWJEWVZTRLDOS-SSDOTTSWSA-N	0	0	182.223	0.893	10	30		ACEERN
CCn1cncc1[C@@H]1CO1	85185608	574004767	/nfs/dbraw/zinc/00/47/67/574004767.db2.gz	OCYZKEMWRMBFFR-ZETCQYMHSA-N	0	0	138.170	0.974	10	30		ACEERN
N#CCCn1ccn(C2CC2)c1=O	87666425	574004953	/nfs/dbraw/zinc/00/49/53/574004953.db2.gz	AXMWPIQJSMSXED-UHFFFAOYSA-N	0	0	177.207	0.898	10	30		ACEERN
CCn1ccn(C[C@@H]2CO2)c1=O	87666366	574004971	/nfs/dbraw/zinc/00/49/71/574004971.db2.gz	UDFXPZNNWSBBTQ-SSDOTTSWSA-N	0	0	168.196	0.069	10	30		ACEERN
Cn1ccn(C/C=C/CS)c1=O	87667156	574005267	/nfs/dbraw/zinc/00/52/67/574005267.db2.gz	HKRRUVNGTRFSEA-NSCUHMNNSA-N	0	0	184.264	0.673	10	30		ACEERN
Cn1ccn(CCS)c1=O	87667160	574005341	/nfs/dbraw/zinc/00/53/41/574005341.db2.gz	OGVCMLDSJIMSKA-UHFFFAOYSA-N	0	0	158.226	0.117	10	30		ACEERN
CCn1ccn(CCS)c1=O	87667136	574005346	/nfs/dbraw/zinc/00/53/46/574005346.db2.gz	FPIWMTJADLJBJJ-UHFFFAOYSA-N	0	0	172.253	0.600	10	30		ACEERN
C#C[C@]1(O)CC=C(C)[C@H]1O	238240388	574005397	/nfs/dbraw/zinc/00/53/97/574005397.db2.gz	YRZSBYHLNYCMLX-SFYZADRCSA-N	0	0	138.166	0.062	10	30		ACEERN
CC(C)(C)[C@@H]1CN(CC#N)C(=O)N1	259271046	574006814	/nfs/dbraw/zinc/00/68/14/574006814.db2.gz	FCXYPWZQKQWYOD-ZETCQYMHSA-N	0	0	181.239	0.950	10	30		ACEERN
C[C@H]1CN(C(=O)C2(C#N)CC2)CCO1	87671554	574006835	/nfs/dbraw/zinc/00/68/35/574006835.db2.gz	MSJMGMWAHAUNJO-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)C1(C#N)CC1	87671728	574006872	/nfs/dbraw/zinc/00/68/72/574006872.db2.gz	ILFLZKNQJOYDMK-RQJHMYQMSA-N	0	0	164.208	0.815	10	30		ACEERN
C=C[C@H](CO)OC(=O)CCC	238239177	574006877	/nfs/dbraw/zinc/00/68/77/574006877.db2.gz	YHBGLMFXTCCYCU-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
[N-]=[N+]=Nc1cc2n[nH]c(=O)n2cn1	87667375	574006878	/nfs/dbraw/zinc/00/68/78/574006878.db2.gz	URJDWGCVIOGXBJ-UHFFFAOYSA-N	0	0	177.127	0.359	10	30		ACEERN
Cn1nccc1NC(=O)C1(C#N)CC1	87671707	574006945	/nfs/dbraw/zinc/00/69/45/574006945.db2.gz	YLYOXHBSYPESGR-UHFFFAOYSA-N	0	0	190.206	0.662	10	30		ACEERN
O=C(CS)NC[C@@H]1CCCS1	87670093	574007028	/nfs/dbraw/zinc/00/70/28/574007028.db2.gz	NDDGEAZBIBHDKC-LURJTMIESA-N	0	0	191.321	0.928	10	30		ACEERN
CC1=C(C)C(=O)[C@@H]2O[C@@H]2C1=O	238245603	574007033	/nfs/dbraw/zinc/00/70/33/574007033.db2.gz	XZIUCJFYZXRYNN-OCAPTIKFSA-N	0	0	152.149	0.242	10	30		ACEERN
N#CC1(C(=O)NC2CC(O)C2)CCC1	87671814	574007034	/nfs/dbraw/zinc/00/70/34/574007034.db2.gz	JLQDUOBQGILBGH-UHFFFAOYSA-N	0	0	194.234	0.320	10	30		ACEERN
N#CC1(C(=O)N2CCC[C@@H](O)C2)CC1	87671681	574007140	/nfs/dbraw/zinc/00/71/40/574007140.db2.gz	JLTMTMKWLAYUEN-MRVPVSSYSA-N	0	0	194.234	0.273	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)C1(/C(N)=N/O)CC1	87679412	574007247	/nfs/dbraw/zinc/00/72/47/574007247.db2.gz	GTUSFWSUMMNDIC-WDSKDSINSA-N	0	0	197.238	0.038	10	30		ACEERN
C#Cc1cncc(C(=O)NCC)c1	209774880	574007252	/nfs/dbraw/zinc/00/72/52/574007252.db2.gz	FWUXZXQFQRFFFF-UHFFFAOYSA-N	0	0	174.203	0.813	10	30		ACEERN
N#CC1(C(=O)Nc2cn[nH]c2)CC1	87671632	574007275	/nfs/dbraw/zinc/00/72/75/574007275.db2.gz	RHEDBEVFJOOYRA-UHFFFAOYSA-N	0	0	176.179	0.652	10	30		ACEERN
O=C(CS)NC[C@H]1CCCS1	87670092	574007283	/nfs/dbraw/zinc/00/72/83/574007283.db2.gz	NDDGEAZBIBHDKC-ZCFIWIBFSA-N	0	0	191.321	0.928	10	30		ACEERN
N#CC1(C(=O)NC2CCC2)CC1	87671727	574007287	/nfs/dbraw/zinc/00/72/87/574007287.db2.gz	MCAIMWNXFBNQMG-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
C[C@H](C#N)NC(=O)c1csnn1	82303824	574007289	/nfs/dbraw/zinc/00/72/89/574007289.db2.gz	SGIPKOSSOIAGCP-SCSAIBSYSA-N	0	0	182.208	0.180	10	30		ACEERN
CC1CC(C(=O)N(C)C)(/C(N)=N\O)C1	87679095	574007290	/nfs/dbraw/zinc/00/72/90/574007290.db2.gz	HUHPJNWASWUMEA-UHFFFAOYSA-N	0	0	199.254	0.237	10	30		ACEERN
O=CCc1nc(C2CC2)no1	258199463	574007295	/nfs/dbraw/zinc/00/72/95/574007295.db2.gz	ZCCLPDVWCOOUIJ-UHFFFAOYSA-N	0	0	152.153	0.688	10	30		ACEERN
N/C(=N\O)C1(C(=O)NC2CCC2)CC1	87679393	574007306	/nfs/dbraw/zinc/00/73/06/574007306.db2.gz	WJVDQAHEMMKYBG-UHFFFAOYSA-N	0	0	197.238	0.182	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)C1(/C(N)=N/O)CC1	87679415	574007328	/nfs/dbraw/zinc/00/73/28/574007328.db2.gz	GTUSFWSUMMNDIC-NTSWFWBYSA-N	0	0	197.238	0.038	10	30		ACEERN
Cc1nc(C(=O)NCC#N)cs1	82303839	574007329	/nfs/dbraw/zinc/00/73/29/574007329.db2.gz	FGAFVJLUOREDHH-UHFFFAOYSA-N	0	0	181.220	0.705	10	30		ACEERN
Cn1nnnc1N=[N+]=[N-]	87667459	574007332	/nfs/dbraw/zinc/00/73/32/574007332.db2.gz	LXHLOGJRPBGANF-UHFFFAOYSA-N	0	0	125.095	0.152	10	30		ACEERN
CCNC(=O)C1(/C(N)=N/O)CCC1	87679000	574007336	/nfs/dbraw/zinc/00/73/36/574007336.db2.gz	QJYUXUBVDZPDDK-UHFFFAOYSA-N	0	0	185.227	0.039	10	30		ACEERN
CCNC(=O)C1(/C(N)=N/O)CC(C)C1	87679001	574007362	/nfs/dbraw/zinc/00/73/62/574007362.db2.gz	IRLSGHAAZHFNDN-UHFFFAOYSA-N	0	0	199.254	0.285	10	30		ACEERN
CCn1cncc1[C@H]1CO1	85185609	574007385	/nfs/dbraw/zinc/00/73/85/574007385.db2.gz	OCYZKEMWRMBFFR-SSDOTTSWSA-N	0	0	138.170	0.974	10	30		ACEERN
Cc1nn(C)c(C)c1CNCC#N	82304031	574007386	/nfs/dbraw/zinc/00/73/86/574007386.db2.gz	VFRGTOGJWABUCI-UHFFFAOYSA-N	0	0	178.239	0.650	10	30		ACEERN
C=C[C@@H](CO)OC(=O)CCC	238239764	574007419	/nfs/dbraw/zinc/00/74/19/574007419.db2.gz	YHBGLMFXTCCYCU-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
N#CCNC[C@H]1CCCS1	87668975	574007420	/nfs/dbraw/zinc/00/74/20/574007420.db2.gz	VWOUCRNTHSVCKC-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
[N-]=[N+]=Nc1ccc2n[nH]c(=O)n2n1	87667468	574007434	/nfs/dbraw/zinc/00/74/34/574007434.db2.gz	NDCYNUKKRIOJNJ-UHFFFAOYSA-N	0	0	177.127	0.359	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)C1(C#N)CC1	87671730	574007462	/nfs/dbraw/zinc/00/74/62/574007462.db2.gz	ILFLZKNQJOYDMK-RNFRBKRXSA-N	0	0	164.208	0.815	10	30		ACEERN
N#CC1(C(=O)N2CCSCC2)CC1	87671592	574007477	/nfs/dbraw/zinc/00/74/77/574007477.db2.gz	JAFLDTCDULSNBF-UHFFFAOYSA-N	0	0	196.275	0.866	10	30		ACEERN
Cn1cc(NC(=O)C2(C#N)CC2)cn1	87671631	574007499	/nfs/dbraw/zinc/00/74/99/574007499.db2.gz	ZWEGWUNEXVNZMF-UHFFFAOYSA-N	0	0	190.206	0.662	10	30		ACEERN
N#CC1(C(=O)N2CCC(O)CC2)CC1	87671575	574007537	/nfs/dbraw/zinc/00/75/37/574007537.db2.gz	AGSQWBPPIHZYSP-UHFFFAOYSA-N	0	0	194.234	0.273	10	30		ACEERN
N/C(=N\O)C1(C(=O)N2CCCC2)CC1	87678908	574009208	/nfs/dbraw/zinc/00/92/08/574009208.db2.gz	IIUYAIYNPDEYBR-UHFFFAOYSA-N	0	0	197.238	0.135	10	30		ACEERN
CC(C)(C)NC(=O)C1(/C(N)=N/O)CC1	87678936	574009215	/nfs/dbraw/zinc/00/92/15/574009215.db2.gz	VXTVWGMHSVKWIT-UHFFFAOYSA-N	0	0	199.254	0.428	10	30		ACEERN
Cc1ccc(C#N)c([C@@H]([NH3+])C(=O)[O-])c1	220805754	574009217	/nfs/dbraw/zinc/00/92/17/574009217.db2.gz	OMLZPQSNVSXACX-SECBINFHSA-N	0	0	190.202	0.951	10	30		ACEERN
NC1=CC(=O)c2c(O)cccc2C1=O	104493189	574009221	/nfs/dbraw/zinc/00/92/21/574009221.db2.gz	XONWLAUKUDVKBE-UHFFFAOYSA-N	0	0	189.170	0.614	10	30		ACEERN
Cc1nc(N=[N+]=[N-])cc2n[nH]c(=O)n12	87667498	574009232	/nfs/dbraw/zinc/00/92/32/574009232.db2.gz	FQSIDFNTHGTSAF-UHFFFAOYSA-N	0	0	191.154	0.668	10	30		ACEERN
N#CC1(C(=O)NC[C@@H]2CCOC2)CC1	87671741	574009259	/nfs/dbraw/zinc/00/92/59/574009259.db2.gz	JJUOTCBGOKNTRN-QMMMGPOBSA-N	0	0	194.234	0.443	10	30		ACEERN
N#CC1(C(=O)NC2CCOCC2)CC1	87671649	574009301	/nfs/dbraw/zinc/00/93/01/574009301.db2.gz	MEXNALMTVGDNNS-UHFFFAOYSA-N	0	0	194.234	0.585	10	30		ACEERN
CCn1cncc1CC=O	85184488	574009319	/nfs/dbraw/zinc/00/93/19/574009319.db2.gz	VNYPOPABYGALKX-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)C1(C#N)CC1	87671731	574009332	/nfs/dbraw/zinc/00/93/32/574009332.db2.gz	ILFLZKNQJOYDMK-NKWVEPMBSA-N	0	0	164.208	0.815	10	30		ACEERN
[N-]=[N+]=Nc1nccnc1C(N)=O	87667484	574009363	/nfs/dbraw/zinc/00/93/63/574009363.db2.gz	IMFRZRLPXYLWKE-UHFFFAOYSA-N	0	0	164.128	0.517	10	30		ACEERN
CCOC(=O)C1=C(N)C(=O)SC1	238246172	574009383	/nfs/dbraw/zinc/00/93/83/574009383.db2.gz	ANQZZNIZMDSLEX-UHFFFAOYSA-N	0	0	187.220	0.036	10	30		ACEERN
C=CC[C@@H]1NC(=O)N(CCC)C1=O	128039053	574009404	/nfs/dbraw/zinc/00/94/04/574009404.db2.gz	BNWJEWVZTRLDOS-ZETCQYMHSA-N	0	0	182.223	0.893	10	30		ACEERN
CCC(O)=CC=O	111327155	574009493	/nfs/dbraw/zinc/00/94/93/574009493.db2.gz	ZNNXJRURXWWGLN-UHFFFAOYSA-N	0	0	100.117	0.555	10	30		ACEERN
N#CC1(C(=O)NCc2cn[nH]c2)CC1	87671701	574009547	/nfs/dbraw/zinc/00/95/47/574009547.db2.gz	YVXOQHXEFXGGTF-UHFFFAOYSA-N	0	0	190.206	0.330	10	30		ACEERN
N#CC1(C(=O)N2CCC[C@H](O)C2)CC1	87671680	574009595	/nfs/dbraw/zinc/00/95/95/574009595.db2.gz	JLTMTMKWLAYUEN-QMMMGPOBSA-N	0	0	194.234	0.273	10	30		ACEERN
CC1=C(C)C(=O)[C@]2(C)O[C@@H]2C1=O	238245837	574009597	/nfs/dbraw/zinc/00/95/97/574009597.db2.gz	LKTKZDYHFFXINM-BDAKNGLRSA-N	0	0	166.176	0.632	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)C1(/C(N)=N/O)CC1	87679413	574009603	/nfs/dbraw/zinc/00/96/03/574009603.db2.gz	GTUSFWSUMMNDIC-PHDIDXHHSA-N	0	0	197.238	0.038	10	30		ACEERN
N#CC1(C(=O)NCC2CC2)CC1	87671556	574009654	/nfs/dbraw/zinc/00/96/54/574009654.db2.gz	GOWYMOIMSNMRPM-UHFFFAOYSA-N	0	0	164.208	0.816	10	30		ACEERN
[N-]=[N+]=Nc1ccc(S(N)(=O)=O)cn1	87667345	574009658	/nfs/dbraw/zinc/00/96/58/574009658.db2.gz	KNDYNPNMZJTBTI-UHFFFAOYSA-N	0	0	199.195	0.671	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)C1(/C(N)=N/O)CC1	87679410	574009667	/nfs/dbraw/zinc/00/96/67/574009667.db2.gz	GTUSFWSUMMNDIC-RITPCOANSA-N	0	0	197.238	0.038	10	30		ACEERN
N#CC1(C(=O)NCc2c[nH]cn2)CC1	87671813	574009690	/nfs/dbraw/zinc/00/96/90/574009690.db2.gz	VOXLSXQIDFAJJL-UHFFFAOYSA-N	0	0	190.206	0.330	10	30		ACEERN
CC(C)NC(=O)C1(/C(N)=N/O)CCC1	87678943	574009749	/nfs/dbraw/zinc/00/97/49/574009749.db2.gz	SREPYHGZRYPIGW-UHFFFAOYSA-N	0	0	199.254	0.428	10	30		ACEERN
N#Cc1ccc(F)cc1[C@@H]([NH3+])C(=O)[O-]	220809903	574009789	/nfs/dbraw/zinc/00/97/89/574009789.db2.gz	OWOGUJIHHGURDL-MRVPVSSYSA-N	0	0	194.165	0.782	10	30		ACEERN
Cn1ccc(NC(=O)C2(C#N)CC2)n1	87671652	574009180	/nfs/dbraw/zinc/00/91/80/574009180.db2.gz	VFOFHLKDMJKYQX-UHFFFAOYSA-N	0	0	190.206	0.662	10	30		ACEERN
CCOC(=O)C1CCC(C#N)=C1N	238246639	574010780	/nfs/dbraw/zinc/01/07/80/574010780.db2.gz	BSFWUGBSGVKLTH-LURJTMIESA-N	0	0	180.207	0.696	10	30		ACEERN
C=C1O[C@H](CO)CN(CC)C1(C)C	238245849	574010865	/nfs/dbraw/zinc/01/08/65/574010865.db2.gz	UONHDOBEZPIRTC-VIFPVBQESA-N	0	0	185.267	0.992	10	30		ACEERN
C[C@](O)(CC=O)C(F)F	87687210	574011042	/nfs/dbraw/zinc/01/10/42/574011042.db2.gz	NZEBQQCZTJGWKE-YFKPBYRVSA-N	0	0	138.113	0.592	10	30		ACEERN
Cn1c(C#N)cnc1-c1cnco1	259272470	574011053	/nfs/dbraw/zinc/01/10/53/574011053.db2.gz	GIBYQXYPMWQXEY-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C#C[C@H](O)OCCC	238246279	574011216	/nfs/dbraw/zinc/01/12/16/574011216.db2.gz	CNTOPKSMNIMYOT-ZCFIWIBFSA-N	0	0	114.144	0.365	10	30		ACEERN
CCOC(=O)C1CCC(C#N)=C1N	238246580	574011364	/nfs/dbraw/zinc/01/13/64/574011364.db2.gz	BSFWUGBSGVKLTH-ZCFIWIBFSA-N	0	0	180.207	0.696	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1O	220807480	574011617	/nfs/dbraw/zinc/01/16/17/574011617.db2.gz	OIQPTTOHMLDAGH-MRVPVSSYSA-N	0	0	192.174	0.348	10	30		ACEERN
C=CCNC(=O)N1CC(F)(F)C1	585381416	574011699	/nfs/dbraw/zinc/01/16/99/574011699.db2.gz	ZTKDGJIOQHNDQY-UHFFFAOYSA-N	0	0	176.166	0.833	10	30		ACEERN
Cc1cnc2n1C[C@@H](C#N)C2	259592718	574011996	/nfs/dbraw/zinc/01/19/96/574011996.db2.gz	BZXSGWVHTJVOTQ-SSDOTTSWSA-N	0	0	147.181	0.887	10	30		ACEERN
C[C@@](O)(C=O)C(F)F	87687213	574012154	/nfs/dbraw/zinc/01/21/54/574012154.db2.gz	LHUDPAOIKLUXPW-SCSAIBSYSA-N	0	0	124.086	0.201	10	30		ACEERN
N#Cc1ccc([C@@H]([NH3+])CC(=O)[O-])cn1	104494751	574012164	/nfs/dbraw/zinc/01/21/64/574012164.db2.gz	NADUSMYDUKJOLI-QMMMGPOBSA-N	0	0	191.190	0.428	10	30		ACEERN
N#C[C@H](N)c1cncn1C1CC1	85190541	574012209	/nfs/dbraw/zinc/01/22/09/574012209.db2.gz	UTHCPYPTKCFASR-ZETCQYMHSA-N	0	0	162.196	0.741	10	30		ACEERN
Cc1nc2c(n1C)C[C@](N)(C#N)C2	259592810	574012247	/nfs/dbraw/zinc/01/22/47/574012247.db2.gz	GCTSQACUJZCVAN-VIFPVBQESA-N	0	0	176.223	0.048	10	30		ACEERN
Cc1nc2c(c(C#N)c1N)COC2	259592846	574012363	/nfs/dbraw/zinc/01/23/63/574012363.db2.gz	GDCKLQFQYJSXAH-UHFFFAOYSA-N	0	0	175.191	0.874	10	30		ACEERN
C[C@](O)(C=O)C(F)F	87687214	574012367	/nfs/dbraw/zinc/01/23/67/574012367.db2.gz	LHUDPAOIKLUXPW-BYPYZUCNSA-N	0	0	124.086	0.201	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)c1ncco1	259593386	574012838	/nfs/dbraw/zinc/01/28/38/574012838.db2.gz	HBQIWTIRXUNART-ZETCQYMHSA-N	0	0	193.206	0.953	10	30		ACEERN
CC(C)N(CC(N)=O)C[C@@H](C)C#N	48776839	574012853	/nfs/dbraw/zinc/01/28/53/574012853.db2.gz	WWHPYZAAVQISHK-QMMMGPOBSA-N	0	0	183.255	0.342	10	30		ACEERN
N#CCN1CCN(c2cc[nH]n2)C1=O	259593303	574012881	/nfs/dbraw/zinc/01/28/81/574012881.db2.gz	FRMAOPFVYIOIML-UHFFFAOYSA-N	0	0	191.194	0.175	10	30		ACEERN
CC(C)COC(=O)[C@@H](N)CCS	48634913	574013049	/nfs/dbraw/zinc/01/30/49/574013049.db2.gz	MMUBJRYOFPBCCZ-ZETCQYMHSA-N	0	0	191.296	0.833	10	30		ACEERN
N#Cc1cc2nnc(Cl)nc2cn1	259593496	574013078	/nfs/dbraw/zinc/01/30/78/574013078.db2.gz	FTBZJAWVIJPOOC-UHFFFAOYSA-N	0	0	191.581	0.945	10	30		ACEERN
N#Cc1cncc([C@@H]([NH3+])CC(=O)[O-])c1	104494771	574013186	/nfs/dbraw/zinc/01/31/86/574013186.db2.gz	UKSGICKBYCYTLS-QMMMGPOBSA-N	0	0	191.190	0.428	10	30		ACEERN
N#CC[C@@H](N)c1cncc(C(N)=O)c1	104499444	574013211	/nfs/dbraw/zinc/01/32/11/574013211.db2.gz	PLMQZFJBUYDKIQ-MRVPVSSYSA-N	0	0	190.206	0.094	10	30		ACEERN
N#CC[C@H](N)c1cncc(C(N)=O)c1	104499450	574013241	/nfs/dbraw/zinc/01/32/41/574013241.db2.gz	PLMQZFJBUYDKIQ-QMMMGPOBSA-N	0	0	190.206	0.094	10	30		ACEERN
O=C([O-])CO/N=C1/CC[N@@H+]2CCC[C@H]12	123397852	574013247	/nfs/dbraw/zinc/01/32/47/574013247.db2.gz	IDZRHUPZUWZMNN-FBHKUJJOSA-N	0	0	198.222	0.312	10	30		ACEERN
CN1C=NC(=O)C1CC#N	259592815	574013267	/nfs/dbraw/zinc/01/32/67/574013267.db2.gz	CBJMHNWHUCMDOW-UHFFFAOYSA-N	0	0	137.142	0.192	10	30		ACEERN
C#CCC[C@H](CC)C(N)=O	238260305	574013286	/nfs/dbraw/zinc/01/32/86/574013286.db2.gz	YLZUVWBGXQLXTQ-ZETCQYMHSA-N	0	0	139.198	0.911	10	30		ACEERN
N#C[C@@H](N)c1cncn1C1CC1	85190538	574013535	/nfs/dbraw/zinc/01/35/35/574013535.db2.gz	UTHCPYPTKCFASR-SSDOTTSWSA-N	0	0	162.196	0.741	10	30		ACEERN
CC(C)N(CC(N)=O)[C@H](C)C#N	48776827	574013543	/nfs/dbraw/zinc/01/35/43/574013543.db2.gz	FGRPBFXJFJDVDT-SSDOTTSWSA-N	0	0	169.228	0.094	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)c1ncco1	259593383	574014353	/nfs/dbraw/zinc/01/43/53/574014353.db2.gz	HBQIWTIRXUNART-SSDOTTSWSA-N	0	0	193.206	0.953	10	30		ACEERN
Cc1c([C@H](C#N)CN)cnn1C	259592716	574014358	/nfs/dbraw/zinc/01/43/58/574014358.db2.gz	GBZLATFBOPPQRZ-ZETCQYMHSA-N	0	0	164.212	0.294	10	30		ACEERN
Cc1nn(C)cc1-c1nonc1C#N	259593584	574014502	/nfs/dbraw/zinc/01/45/02/574014502.db2.gz	DTTPZXCJKYWPRX-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
N#CCc1cccc([C@@H]([NH3+])C(=O)[O-])c1	104498355	574014511	/nfs/dbraw/zinc/01/45/11/574014511.db2.gz	DVINBOICUUKRFV-SECBINFHSA-N	0	0	190.202	0.837	10	30		ACEERN
CC(C)COC(=O)[C@H](N)CCS	48634910	574014512	/nfs/dbraw/zinc/01/45/12/574014512.db2.gz	MMUBJRYOFPBCCZ-SSDOTTSWSA-N	0	0	191.296	0.833	10	30		ACEERN
Cc1nnc([C@@H](C)C#N)n1C	259592872	574014573	/nfs/dbraw/zinc/01/45/73/574014573.db2.gz	CBWRJLCZWQESPC-YFKPBYRVSA-N	0	0	150.185	0.751	10	30		ACEERN
Cc1cnc2n1C[C@H](C#N)C2	259592724	574014660	/nfs/dbraw/zinc/01/46/60/574014660.db2.gz	BZXSGWVHTJVOTQ-ZETCQYMHSA-N	0	0	147.181	0.887	10	30		ACEERN
N#CCc1ccccc1[C@@H]([NH3+])C(=O)[O-]	104498346	574014732	/nfs/dbraw/zinc/01/47/32/574014732.db2.gz	HZJYQNMCUQKTJU-SECBINFHSA-N	0	0	190.202	0.837	10	30		ACEERN
Cc1c([C@@H](C#N)CN)cnn1C	259592707	574014736	/nfs/dbraw/zinc/01/47/36/574014736.db2.gz	GBZLATFBOPPQRZ-SSDOTTSWSA-N	0	0	164.212	0.294	10	30		ACEERN
C#CC[C@@H]([NH2+][C@H](C)CC)C(=O)[O-]	128055115	574014739	/nfs/dbraw/zinc/01/47/39/574014739.db2.gz	OPXDCJBRZTXPEK-HTQZYQBOSA-N	0	0	169.224	0.851	10	30		ACEERN
CC(C)N(CC(N)=O)C[C@H](C)C#N	48776843	574014968	/nfs/dbraw/zinc/01/49/68/574014968.db2.gz	WWHPYZAAVQISHK-MRVPVSSYSA-N	0	0	183.255	0.342	10	30		ACEERN
CCCNC(=NN)c1cc(C)on1	85222635	574015008	/nfs/dbraw/zinc/01/50/08/574015008.db2.gz	RLYZAQLEBDXQIM-UHFFFAOYSA-N	0	0	182.227	0.603	10	30		ACEERN
CN[C@@](C)(C#N)C(OC)OC	85229097	574015093	/nfs/dbraw/zinc/01/50/93/574015093.db2.gz	FUKYEMPGMNHYEU-ZETCQYMHSA-N	0	0	158.201	0.107	10	30		ACEERN
C=CCn1nc(N(C)C)ccc1=O	585383814	574016452	/nfs/dbraw/zinc/01/64/52/574016452.db2.gz	FZGNJWZUFSWGGL-UHFFFAOYSA-N	0	0	179.223	0.495	10	30		ACEERN
COCc1ncnc2[nH]c(C#N)cc12	259273029	574016455	/nfs/dbraw/zinc/01/64/55/574016455.db2.gz	GLELHYHSMIOCQO-UHFFFAOYSA-N	0	0	188.190	0.976	10	30		ACEERN
Cc1cc(C(=NN)NC(C)(C)C)no1	85222646	574016575	/nfs/dbraw/zinc/01/65/75/574016575.db2.gz	IIKGEWLTMGMUKH-UHFFFAOYSA-N	0	0	196.254	0.991	10	30		ACEERN
N#CC[C@@H]1Oc2cccnc2NC1=O	259273354	574016672	/nfs/dbraw/zinc/01/66/72/574016672.db2.gz	BGDBGRIRDYYVFH-ZETCQYMHSA-N	0	0	189.174	0.695	10	30		ACEERN
Cc1cc(C(=NN)NC(C)C)no1	85222638	574016692	/nfs/dbraw/zinc/01/66/92/574016692.db2.gz	JSMHHYLOMQWAJT-UHFFFAOYSA-N	0	0	182.227	0.601	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[NH+]1CC(CC)C1	128063302	574016737	/nfs/dbraw/zinc/01/67/37/574016737.db2.gz	WUIHFWDTDUZJNH-VIFPVBQESA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC[C@@H]([NH2+][C@@H](C)CC)C(=O)[O-]	128055363	574016923	/nfs/dbraw/zinc/01/69/23/574016923.db2.gz	OPXDCJBRZTXPEK-JGVFFNPUSA-N	0	0	169.224	0.851	10	30		ACEERN
N#Cc1cc(F)ccc1[C@@H]([NH3+])C(=O)[O-]	220810092	574020261	/nfs/dbraw/zinc/02/02/61/574020261.db2.gz	XPVFENWALQIJOG-MRVPVSSYSA-N	0	0	194.165	0.782	10	30		ACEERN
N#CC[C@@H](N)c1cccc(N)n1	104513540	574022156	/nfs/dbraw/zinc/02/21/56/574022156.db2.gz	XNSLCOIRTJWBRG-ZCFIWIBFSA-N	0	0	162.196	0.577	10	30		ACEERN
CCN1C(=O)CCN1CCC=O	258524208	574021443	/nfs/dbraw/zinc/02/14/43/574021443.db2.gz	MOSPOVUMBWDLRP-UHFFFAOYSA-N	0	0	170.212	0.045	10	30		ACEERN
CSCC[C@H](C#N)NC=O	259278146	574021544	/nfs/dbraw/zinc/02/15/44/574021544.db2.gz	CEDNMMHTMQDAMK-ZCFIWIBFSA-N	0	0	158.226	0.378	10	30		ACEERN
C=CCOC(=O)CC(=O)C=CCO	35940077	574021818	/nfs/dbraw/zinc/02/18/18/574021818.db2.gz	AUZSTHAXZXTPSG-ONEGZZNKSA-N	0	0	184.191	0.223	10	30		ACEERN
C[C@H](CC#N)N(C)c1cncc(N)n1	87725027	574021949	/nfs/dbraw/zinc/02/19/49/574021949.db2.gz	DRCPVNZRLGOIDV-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
N#Cc1nccnc1O[C@H]1CCOC1	84686343	574021983	/nfs/dbraw/zinc/02/19/83/574021983.db2.gz	UKVWQKLBQXQKQH-ZETCQYMHSA-N	0	0	191.190	0.516	10	30		ACEERN
CC[C@@H](O)CNN=Cc1cocn1	393496706	574022236	/nfs/dbraw/zinc/02/22/36/574022236.db2.gz	XMGAUVFGJXAXGP-MRVPVSSYSA-N	0	0	183.211	0.369	10	30		ACEERN
C[C@@]([NH3+])(CO)c1ccc(C#N)cn1	104513966	574022320	/nfs/dbraw/zinc/02/23/20/574022320.db2.gz	DWGNGWHFSSMEQD-SECBINFHSA-N	0	0	177.207	0.119	10	30		ACEERN
CSCC[C@@H](C#N)NC=O	259278145	574022460	/nfs/dbraw/zinc/02/24/60/574022460.db2.gz	CEDNMMHTMQDAMK-LURJTMIESA-N	0	0	158.226	0.378	10	30		ACEERN
N#CC[C@@H](N)c1ccc(N)cn1	104513547	574022624	/nfs/dbraw/zinc/02/26/24/574022624.db2.gz	PEJJFYSUPPGRMC-SSDOTTSWSA-N	0	0	162.196	0.577	10	30		ACEERN
N#CC[C@@H](N)c1ccc(N)cc1CO	104510070	574022757	/nfs/dbraw/zinc/02/27/57/574022757.db2.gz	AZPVNDLCEVAULL-SNVBAGLBSA-N	0	0	191.234	0.675	10	30		ACEERN
CC[C@H](O)CNN=Cc1cocn1	393496707	574022760	/nfs/dbraw/zinc/02/27/60/574022760.db2.gz	XMGAUVFGJXAXGP-QMMMGPOBSA-N	0	0	183.211	0.369	10	30		ACEERN
NN=C(N)c1sccc1Cl	87722621	574022895	/nfs/dbraw/zinc/02/28/95/574022895.db2.gz	KSZQRTVBQTXVRF-UHFFFAOYSA-N	0	0	175.644	0.981	10	30		ACEERN
C=CCNC(=O)N1CC(CF)C1	585390526	574022898	/nfs/dbraw/zinc/02/28/98/574022898.db2.gz	YJQILJRJJWSCPY-UHFFFAOYSA-N	0	0	172.203	0.783	10	30		ACEERN
CC[C@H](C#N)NC1CN(CC)C1	393606173	574022902	/nfs/dbraw/zinc/02/29/02/574022902.db2.gz	YVAFIADAASIHPL-MRVPVSSYSA-N	0	0	167.256	0.582	10	30		ACEERN
N#CCN(CC#N)c1cccc(N)n1	87726789	574022936	/nfs/dbraw/zinc/02/29/36/574022936.db2.gz	IXSXTBIAOQCEGA-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
C[C@H](C#N)CN(C)c1cncc(N)n1	87724843	574022977	/nfs/dbraw/zinc/02/29/77/574022977.db2.gz	XPLYDETYWUGETQ-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
CN(CCC#N)c1cnc(N)cn1	87733332	574024920	/nfs/dbraw/zinc/02/49/20/574024920.db2.gz	FAVUIQSEOICJSX-UHFFFAOYSA-N	0	0	177.211	0.409	10	30		ACEERN
CC(=O)OCCCCC=O	104518120	574024978	/nfs/dbraw/zinc/02/49/78/574024978.db2.gz	KAHBGXDEWUZAPC-UHFFFAOYSA-N	0	0	144.170	0.919	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@@H](C)CC#N	49201995	574025028	/nfs/dbraw/zinc/02/50/28/574025028.db2.gz	CKMXAIWBXKXLFQ-JGVFFNPUSA-N	0	0	183.255	0.403	10	30		ACEERN
N#CC[C@@H](N)c1cc(CO)ccn1	104519196	574025195	/nfs/dbraw/zinc/02/51/95/574025195.db2.gz	ZAGXEZWIEDONID-MRVPVSSYSA-N	0	0	177.207	0.487	10	30		ACEERN
C[C@H](C#N)CN(C)c1cnc(N)cn1	87733601	574025200	/nfs/dbraw/zinc/02/52/00/574025200.db2.gz	NVUBUMKTRMKVHC-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
N#CC[C@@H](N)c1ccc(O)cn1	104518538	574025571	/nfs/dbraw/zinc/02/55/71/574025571.db2.gz	DTYAREBCFHNNTL-SSDOTTSWSA-N	0	0	163.180	0.701	10	30		ACEERN
CCNC(=O)[C@@H](C)NC[C@H](C)C#N	49201728	574025573	/nfs/dbraw/zinc/02/55/73/574025573.db2.gz	ITBUKVWXHNFWCN-HTQZYQBOSA-N	0	0	183.255	0.260	10	30		ACEERN
CCOc1noc(N)c1C#N	215555185	574027885	/nfs/dbraw/zinc/02/78/85/574027885.db2.gz	JZRYLVBLEWEELK-UHFFFAOYSA-N	0	0	153.141	0.527	10	30		ACEERN
N#Cc1ccc([C@@H]([NH3+])CC(=O)[O-])[nH]1	306479475	574028188	/nfs/dbraw/zinc/02/81/88/574028188.db2.gz	DQOHYCOHAKNMTM-LURJTMIESA-N	0	0	179.179	0.361	10	30		ACEERN
C=CC[C@H](C(=O)[O-])[NH+]1CC=CC1	128104499	574028301	/nfs/dbraw/zinc/02/83/01/574028301.db2.gz	RFHJFBUUUAISAA-MRVPVSSYSA-N	0	0	167.208	0.888	10	30		ACEERN
CC(C)[C@@H](C#N)S(C)(=O)=O	85289837	574029046	/nfs/dbraw/zinc/02/90/46/574029046.db2.gz	QICLOIXAELKCHD-ZCFIWIBFSA-N	0	0	161.226	0.579	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC1CN(C)C1	393607589	574029561	/nfs/dbraw/zinc/02/95/61/574029561.db2.gz	AHXDQRKYPNBZHB-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CC[C@H](COC)NC(=O)/C=C\C	716949336	574029590	/nfs/dbraw/zinc/02/95/90/574029590.db2.gz	LUJKDXGETGHPLQ-WILPJHFFSA-N	0	0	181.235	0.717	10	30		ACEERN
C=CC[C@H](O)COCOC	223764572	574029635	/nfs/dbraw/zinc/02/96/35/574029635.db2.gz	FTVVNZBFKADXJV-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
N#CC1=NOCCC1	39038031	574029652	/nfs/dbraw/zinc/02/96/52/574029652.db2.gz	PMJLWRBSROJAAQ-UHFFFAOYSA-N	0	0	110.116	0.676	10	30		ACEERN
CC(C)(C#N)C[N@@H+]1CC[C@@H](C(=O)[O-])C1	405139663	574029815	/nfs/dbraw/zinc/02/98/15/574029815.db2.gz	RKMKMUZBLRHDNQ-MRVPVSSYSA-N	0	0	196.250	0.943	10	30		ACEERN
C#CCCNC(=O)[C@H](N)c1ccco1	308827095	574029851	/nfs/dbraw/zinc/02/98/51/574029851.db2.gz	AKVJCUXNXXGSEP-SECBINFHSA-N	0	0	192.218	0.419	10	30		ACEERN
C[C@@H]1Nc2coc(C#N)c2NC1=O	259284266	574029862	/nfs/dbraw/zinc/02/98/62/574029862.db2.gz	HFWLWSAQPDZESE-BYPYZUCNSA-N	0	0	177.163	0.904	10	30		ACEERN
C=C1[C@H](C[C@H]([NH3+])C(=O)[O-])C12CC2	143728882	574032480	/nfs/dbraw/zinc/03/24/80/574032480.db2.gz	FYJWENMIVOPWCE-BQBZGAKWSA-N	0	0	167.208	0.755	10	30		ACEERN
C=CC[N@H+](CC(=O)[O-])[C@@H]1COC[C@H]1C	687953042	574031808	/nfs/dbraw/zinc/03/18/08/574031808.db2.gz	NHGAXZSHVRMVFW-RKDXNWHRSA-N	0	0	199.250	0.594	10	30		ACEERN
C[C@H](C#N)N1CCN(CCF)CC1	87775459	574031818	/nfs/dbraw/zinc/03/18/18/574031818.db2.gz	YKSKMBXRLANFEX-SECBINFHSA-N	0	0	185.246	0.486	10	30		ACEERN
N/C(=N\O)[C@H]1CCCCN1CCF	87775678	574031892	/nfs/dbraw/zinc/03/18/92/574031892.db2.gz	FDXNIISZKRIBFA-SSDOTTSWSA-N	0	0	189.234	0.557	10	30		ACEERN
C[C@H](C#N)N(C)CCF	87775456	574031940	/nfs/dbraw/zinc/03/19/40/574031940.db2.gz	HTKVOVSQEVHRCH-ZCFIWIBFSA-N	0	0	130.166	0.800	10	30		ACEERN
C[C@@H](C#N)N1CCN(CCF)CC1	87775458	574031952	/nfs/dbraw/zinc/03/19/52/574031952.db2.gz	YKSKMBXRLANFEX-VIFPVBQESA-N	0	0	185.246	0.486	10	30		ACEERN
N#C[C@H]1CCCN1CCF	87775463	574031989	/nfs/dbraw/zinc/03/19/89/574031989.db2.gz	JVBUMBLRGXZRPI-SSDOTTSWSA-N	0	0	142.177	0.944	10	30		ACEERN
N/C(=N\O)[C@@H]1CCCCN1CCF	87775677	574031997	/nfs/dbraw/zinc/03/19/97/574031997.db2.gz	FDXNIISZKRIBFA-ZETCQYMHSA-N	0	0	189.234	0.557	10	30		ACEERN
C=C1[C@H](C[C@@H]([NH3+])C(=O)[O-])C12CC2	143729266	574032021	/nfs/dbraw/zinc/03/20/21/574032021.db2.gz	FYJWENMIVOPWCE-NKWVEPMBSA-N	0	0	167.208	0.755	10	30		ACEERN
C=C1[C@@H](C[C@H]([NH3+])C(=O)[O-])C12CC2	143729072	574032037	/nfs/dbraw/zinc/03/20/37/574032037.db2.gz	FYJWENMIVOPWCE-RQJHMYQMSA-N	0	0	167.208	0.755	10	30		ACEERN
CN(CC#N)Cc1ccc(CO)o1	128174583	574032089	/nfs/dbraw/zinc/03/20/89/574032089.db2.gz	JZHRUXOHTQKCAS-UHFFFAOYSA-N	0	0	180.207	0.727	10	30		ACEERN
C=CC[N@H+](CC(=O)[O-])[C@H]1COC[C@@H]1C	687953041	574032168	/nfs/dbraw/zinc/03/21/68/574032168.db2.gz	NHGAXZSHVRMVFW-IUCAKERBSA-N	0	0	199.250	0.594	10	30		ACEERN
Cc1nc2ccnn2c(N)c1C#N	143715293	574032230	/nfs/dbraw/zinc/03/22/30/574032230.db2.gz	MNPDRRLEWGLHPP-UHFFFAOYSA-N	0	0	173.179	0.492	10	30		ACEERN
Cc1nc(C#N)oc1N1CC[C@H](O)C1	259287192	574032246	/nfs/dbraw/zinc/03/22/46/574032246.db2.gz	HMPPUSDUXCNIEK-ZETCQYMHSA-N	0	0	193.206	0.426	10	30		ACEERN
COC(=O)C1CC(C#CCO)C1	143712026	574032288	/nfs/dbraw/zinc/03/22/88/574032288.db2.gz	VQUVHKMMGLKIEO-UHFFFAOYSA-N	0	0	168.192	0.181	10	30		ACEERN
CS(=O)(=O)OCCc1ccc[nH]1	143703260	574032305	/nfs/dbraw/zinc/03/23/05/574032305.db2.gz	SWQIVJXHORXTQF-UHFFFAOYSA-N	0	0	189.236	0.533	10	30		ACEERN
C#C[C@@H](O)C#CCCC=C	143774021	574032435	/nfs/dbraw/zinc/03/24/35/574032435.db2.gz	WGXGMVDRULNKEV-SECBINFHSA-N	0	0	134.178	0.950	10	30		ACEERN
O=C1C=C[C@H](O)[C@@H]2CC(=O)[C@@H]2C1	143721547	574032456	/nfs/dbraw/zinc/03/24/56/574032456.db2.gz	JWIAOALIYMXHGF-PRJMDXOYSA-N	0	0	166.176	0.082	10	30		ACEERN
C#CCN[C@@H](C(=O)OC)C1(C)CCC1	686133731	574032459	/nfs/dbraw/zinc/03/24/59/574032459.db2.gz	MYZKRXPQJRUWOI-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C=CCN1CCC[C@@H]([NH2+]CC(=O)[O-])C1	259291539	574036501	/nfs/dbraw/zinc/03/65/01/574036501.db2.gz	LARQSSAXMBKYNI-SECBINFHSA-N	0	0	198.266	0.311	10	30		ACEERN
C[C@@H](C#N)N1CC[C@H](O)C(C)(C)C1	306974726	574036525	/nfs/dbraw/zinc/03/65/25/574036525.db2.gz	XGUIMEYODAHKPF-IUCAKERBSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCN1CCC[C@H]([NH2+]CC(=O)[O-])C1	259291542	574036597	/nfs/dbraw/zinc/03/65/97/574036597.db2.gz	LARQSSAXMBKYNI-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
N#Cc1nccc(C=O)c1[O-]	306967711	574036729	/nfs/dbraw/zinc/03/67/29/574036729.db2.gz	GXOFJLGPFIEDKL-UHFFFAOYSA-N	0	0	148.121	0.471	10	30		ACEERN
C[C@H](C#N)N1CC[C@H](O)C(C)(C)C1	306974724	574036793	/nfs/dbraw/zinc/03/67/93/574036793.db2.gz	XGUIMEYODAHKPF-BDAKNGLRSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@H](O)C(C)(C)C1	306974725	574036868	/nfs/dbraw/zinc/03/68/68/574036868.db2.gz	XGUIMEYODAHKPF-DTWKUNHWSA-N	0	0	182.267	0.991	10	30		ACEERN
Cc1cc(N(C)CCC#N)nc(N)n1	87801095	574036908	/nfs/dbraw/zinc/03/69/08/574036908.db2.gz	HTIWAAHMYALKOF-UHFFFAOYSA-N	0	0	191.238	0.717	10	30		ACEERN
CN(CCC#N)c1nc(N)ncc1F	87801099	574037101	/nfs/dbraw/zinc/03/71/01/574037101.db2.gz	BTZFBYFOXJMZNZ-UHFFFAOYSA-N	0	0	195.201	0.548	10	30		ACEERN
CCCC(=O)C1(C#N)COC1	259292149	574037214	/nfs/dbraw/zinc/03/72/14/574037214.db2.gz	ZZMLQRSWQKNQKM-UHFFFAOYSA-N	0	0	153.181	0.896	10	30		ACEERN
N#Cc1ccc(N2CCCN2)nn1	306986087	574038394	/nfs/dbraw/zinc/03/83/94/574038394.db2.gz	OIDLFSDMVIYZJA-UHFFFAOYSA-N	0	0	175.195	0.063	10	30		ACEERN
COc1ncc(C#N)n1-c1cc[nH]n1	259293270	574038411	/nfs/dbraw/zinc/03/84/11/574038411.db2.gz	HZMMMFDUQBTMCJ-UHFFFAOYSA-N	0	0	189.178	0.476	10	30		ACEERN
CC(C)[C@@H](C#N)N1C(=O)C[C@H](C)C1=O	112554560	574038461	/nfs/dbraw/zinc/03/84/61/574038461.db2.gz	XVAFZBRYGZOXLQ-JGVFFNPUSA-N	0	0	194.234	0.930	10	30		ACEERN
CNc1cncc(N(C)CCC#N)n1	87801157	574038492	/nfs/dbraw/zinc/03/84/92/574038492.db2.gz	QKIQGWPDLAPGAI-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
COC(=O)[C@H](N)CC#C[Si](C)(C)C	197923499	574038632	/nfs/dbraw/zinc/03/86/32/574038632.db2.gz	MJZLPOJQGOMAJQ-MRVPVSSYSA-N	0	0	199.326	0.758	10	30		ACEERN
C=CC[N@H+]1CCC[C@@](O)(CC(=O)[O-])C1	259295021	574038684	/nfs/dbraw/zinc/03/86/84/574038684.db2.gz	UTFRHRDSKYNZPO-SNVBAGLBSA-N	0	0	199.250	0.474	10	30		ACEERN
C[C@H]1CC(=O)N([C@@H](C#N)C2CC2)C1=O	112554579	574038787	/nfs/dbraw/zinc/03/87/87/574038787.db2.gz	VXFQULOCHJGPKC-XPUUQOCRSA-N	0	0	192.218	0.684	10	30		ACEERN
N#Cc1nc2cc(C(N)=O)ccc2[nH]1	306984874	574039139	/nfs/dbraw/zinc/03/91/39/574039139.db2.gz	VTISQTOQNURSBX-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
C#C[C@H](C)[C@@H](C)C(N)=O	209658974	574041140	/nfs/dbraw/zinc/04/11/40/574041140.db2.gz	SMTIEIROKVTQBC-NTSWFWBYSA-N	0	0	125.171	0.377	10	30		ACEERN
C#C[C@@H](C)[C@@H](C)C(N)=O	209659007	574041505	/nfs/dbraw/zinc/04/15/05/574041505.db2.gz	SMTIEIROKVTQBC-PHDIDXHHSA-N	0	0	125.171	0.377	10	30		ACEERN
C=CC[C@H](O)Cc1cnn(C)c1	128244610	574041719	/nfs/dbraw/zinc/04/17/19/574041719.db2.gz	HMZNNKMITVCSKZ-VIFPVBQESA-N	0	0	166.224	0.900	10	30		ACEERN
Cc1cc(-c2ncc(C#N)n2C)n[nH]1	259295681	574042044	/nfs/dbraw/zinc/04/20/44/574042044.db2.gz	IDLSZKOAAHARHV-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
CC(C)(C)[S@@](=O)CC=O	85352415	574043282	/nfs/dbraw/zinc/04/32/82/574043282.db2.gz	UGOSYEJRFLNRST-SECBINFHSA-N	0	0	148.227	0.733	10	30		ACEERN
O=CC[S@](=O)C1CCOCC1	85352491	574043305	/nfs/dbraw/zinc/04/33/05/574043305.db2.gz	KWOQGHCZYAJRDQ-LLVKDONJSA-N	0	0	176.237	0.113	10	30		ACEERN
CC(C)(C)S(=O)(=O)CC=O	85352222	574043924	/nfs/dbraw/zinc/04/39/24/574043924.db2.gz	NKLYQLDMPFLIMU-UHFFFAOYSA-N	0	0	164.226	0.399	10	30		ACEERN
O=CC[S@@](=O)C1CCOCC1	85352492	574043428	/nfs/dbraw/zinc/04/34/28/574043428.db2.gz	KWOQGHCZYAJRDQ-NSHDSACASA-N	0	0	176.237	0.113	10	30		ACEERN
C[C@H](CC#N)N(C)c1cc(N)ncn1	87829219	574043615	/nfs/dbraw/zinc/04/36/15/574043615.db2.gz	KRDLPZLZVLBBQX-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
CCC[S@@](=O)CC=O	85352419	574043673	/nfs/dbraw/zinc/04/36/73/574043673.db2.gz	MPTOYUWAXVDEJH-QMMMGPOBSA-N	0	0	134.200	0.344	10	30		ACEERN
CC(C)CS(=O)(=O)CC=O	85352230	574043737	/nfs/dbraw/zinc/04/37/37/574043737.db2.gz	NYZLKMCBTSTSQW-UHFFFAOYSA-N	0	0	164.226	0.256	10	30		ACEERN
CC(C)C[S@@](=O)CC=O	85352449	574043768	/nfs/dbraw/zinc/04/37/68/574043768.db2.gz	LUVPUOIQBKIAGE-SECBINFHSA-N	0	0	148.227	0.590	10	30		ACEERN
CCCC[S@@](=O)CC=O	85352465	574043777	/nfs/dbraw/zinc/04/37/77/574043777.db2.gz	SGTNCVQWAXCDOU-VIFPVBQESA-N	0	0	148.227	0.734	10	30		ACEERN
CCCC[S@](=O)CC=O	85352466	574043792	/nfs/dbraw/zinc/04/37/92/574043792.db2.gz	SGTNCVQWAXCDOU-SECBINFHSA-N	0	0	148.227	0.734	10	30		ACEERN
O=CCS(=O)(=O)C1CCCCC1	85352277	574043800	/nfs/dbraw/zinc/04/38/00/574043800.db2.gz	PVKSODDUPUSJSG-UHFFFAOYSA-N	0	0	190.264	0.933	10	30		ACEERN
CC1=NC([C@H](O)[C@H](C)C#N)=S=C1	642841212	574047618	/nfs/dbraw/zinc/04/76/18/574047618.db2.gz	XYNGNGHJALPJGU-IYSWYEEDSA-N	0	0	182.248	0.278	10	30		ACEERN
O=CCCCC(=O)C=O	113227718	574047693	/nfs/dbraw/zinc/04/76/93/574047693.db2.gz	JMICTKDLLLHLOO-UHFFFAOYSA-N	0	0	128.127	0.124	10	30		ACEERN
O=CC(=CO)c1cccnc1	113199025	574047772	/nfs/dbraw/zinc/04/77/72/574047772.db2.gz	IXXVCROJEDEHFS-UHFFFAOYSA-N	0	0	149.149	0.563	10	30		ACEERN
CS/C(=N\C#N)N1CCOC[C@@H]1C	211519642	574047901	/nfs/dbraw/zinc/04/79/01/574047901.db2.gz	ZSNRUOCCUJLMRC-SGXDDJEGSA-N	0	0	199.279	0.907	10	30		ACEERN
C=CCN1C[C@H](CO)COC1=O	259301414	574047934	/nfs/dbraw/zinc/04/79/34/574047934.db2.gz	LPSYFCSYGBCKHL-SSDOTTSWSA-N	0	0	171.196	0.233	10	30		ACEERN
CC(=O)C[C@H](C)NC(=O)C#CC1CC1	1151943536	760664928	/nfs/dbraw/zinc/66/49/28/760664928.db2.gz	LXLYHRPGHILSGU-QMMMGPOBSA-N	0	0	193.246	0.884	10	30		ACEERN
C=C(CO)C(=O)N1[C@@H](C)CC[C@H]1C	1150215717	760664560	/nfs/dbraw/zinc/66/45/60/760664560.db2.gz	BGMUTKFRAKTAOQ-DTORHVGOSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ccns1	1150094356	760664626	/nfs/dbraw/zinc/66/46/26/760664626.db2.gz	PUKGOVFSHMCOGV-YFKPBYRVSA-N	0	0	184.220	0.629	10	30		ACEERN
C#CCNC(=O)c1cccn2ccnc12	1151479082	760664635	/nfs/dbraw/zinc/66/46/35/760664635.db2.gz	LGKHKASGRYDCSL-UHFFFAOYSA-N	0	0	199.213	0.697	10	30		ACEERN
C=C[C@@H](C)NC(=O)C(=C)CO	1150695489	760664891	/nfs/dbraw/zinc/66/48/91/760664891.db2.gz	LZSRZQWMNRRUBM-SSDOTTSWSA-N	0	0	155.197	0.226	10	30		ACEERN
C[C@@H]1CN(C(=O)C#CC2CC2)C[C@@H]1O	1151236117	760664960	/nfs/dbraw/zinc/66/49/60/760664960.db2.gz	IFBXTOXGFPNXKP-SCZZXKLOSA-N	0	0	193.246	0.239	10	30		ACEERN
C[C@@H](O)CCN(C)C(=O)C#CC1CC1	1149297002	760665241	/nfs/dbraw/zinc/66/52/41/760665241.db2.gz	HTVMTDPTBGPHCY-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](CC)C1	1149748053	760665387	/nfs/dbraw/zinc/66/53/87/760665387.db2.gz	CIEPIDXNZOWGQM-VIFPVBQESA-N	0	0	183.251	0.793	10	30		ACEERN
C=C[C@H](C)NC(=O)C(=C)CO	1150695490	760665669	/nfs/dbraw/zinc/66/56/69/760665669.db2.gz	LZSRZQWMNRRUBM-ZETCQYMHSA-N	0	0	155.197	0.226	10	30		ACEERN
C=C[C@](C)(O)CC(=O)NCC(=O)CC	1151230148	760665757	/nfs/dbraw/zinc/66/57/57/760665757.db2.gz	MQQBLBVZLHCRBR-JTQLQIEISA-N	0	0	199.250	0.409	10	30		ACEERN
C=C(CO)C(=O)NCC[C@H]1CCOC1	1152058471	760666903	/nfs/dbraw/zinc/66/69/03/760666903.db2.gz	PPQNTHOFMXHUDK-VIFPVBQESA-N	0	0	199.250	0.078	10	30		ACEERN
C[C@H]1CN(C(=O)C#CC2CC2)C[C@@H]1O	1151236119	760666916	/nfs/dbraw/zinc/66/69/16/760666916.db2.gz	IFBXTOXGFPNXKP-WPRPVWTQSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CCNC(=O)c1cnc2cc[nH]c2c1	1150907747	760667012	/nfs/dbraw/zinc/66/70/12/760667012.db2.gz	OYMOAHRYSKDGSG-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
CC(=O)C[C@@H](C)NC(=O)C#CC1CC1	1151943535	760667044	/nfs/dbraw/zinc/66/70/44/760667044.db2.gz	LXLYHRPGHILSGU-MRVPVSSYSA-N	0	0	193.246	0.884	10	30		ACEERN
C=C(CO)C(=O)N1[C@H](C)CC[C@H]1C	1150215719	760667066	/nfs/dbraw/zinc/66/70/66/760667066.db2.gz	BGMUTKFRAKTAOQ-RKDXNWHRSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@H](C)NC(=O)/C=C/C(=O)N(C)C	1150695008	760668006	/nfs/dbraw/zinc/66/80/06/760668006.db2.gz	DNTUSOGYOMVFKS-CZEYKFRCSA-N	0	0	196.250	0.322	10	30		ACEERN
C#CCNC(=O)c1cnc2[nH]ccc2c1	1151019962	760668037	/nfs/dbraw/zinc/66/80/37/760668037.db2.gz	SQXFZJSAQQGRLY-UHFFFAOYSA-N	0	0	199.213	0.878	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)NCC(=O)CC	1151230149	760668150	/nfs/dbraw/zinc/66/81/50/760668150.db2.gz	MQQBLBVZLHCRBR-SNVBAGLBSA-N	0	0	199.250	0.409	10	30		ACEERN
C[C@@H]1CN(C(=O)C#CC2CC2)C[C@H]1O	1151236116	760669132	/nfs/dbraw/zinc/66/91/32/760669132.db2.gz	IFBXTOXGFPNXKP-PSASIEDQSA-N	0	0	193.246	0.239	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](CC)C1	1149748052	760669221	/nfs/dbraw/zinc/66/92/21/760669221.db2.gz	CIEPIDXNZOWGQM-SECBINFHSA-N	0	0	183.251	0.793	10	30		ACEERN
C#CCNC(=O)c1cc2c[nH]ccc-2n1	1151976854	760669412	/nfs/dbraw/zinc/66/94/12/760669412.db2.gz	OIGYAUXQBVGBOB-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)C#CC1CC1	1149297004	760669783	/nfs/dbraw/zinc/66/97/83/760669783.db2.gz	HTVMTDPTBGPHCY-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
COC(=O)[C@@H](C)NC(=O)C#CC1CC1	1150719916	760670115	/nfs/dbraw/zinc/67/01/15/760670115.db2.gz	RDTKMXPILYHABG-SSDOTTSWSA-N	0	0	195.218	0.078	10	30		ACEERN
CC(C)(CO)CNC(=O)[C@@H]1C[C@@H]1C#N	1151397214	760670244	/nfs/dbraw/zinc/67/02/44/760670244.db2.gz	WPZUOVKIVCLATE-HTQZYQBOSA-N	0	0	196.250	0.281	10	30		ACEERN
C=C(CO)C(=O)NCC[C@@H]1CCOC1	1152058464	760670447	/nfs/dbraw/zinc/67/04/47/760670447.db2.gz	PPQNTHOFMXHUDK-SECBINFHSA-N	0	0	199.250	0.078	10	30		ACEERN
C=C[C@@H](C)NC(=O)/C=C/C(=O)N(C)C	1150695009	760670967	/nfs/dbraw/zinc/67/09/67/760670967.db2.gz	DNTUSOGYOMVFKS-HYDMIIDASA-N	0	0	196.250	0.322	10	30		ACEERN
C=C(CO)C(=O)N1[C@@H](C)CC[C@@H]1C	1150215718	760671420	/nfs/dbraw/zinc/67/14/20/760671420.db2.gz	BGMUTKFRAKTAOQ-IUCAKERBSA-N	0	0	183.251	0.934	10	30		ACEERN
CN(CC(C)(C)O)C(=O)C#CC1CC1	1148837289	760671441	/nfs/dbraw/zinc/67/14/41/760671441.db2.gz	RAHMOVZDWRYWNS-UHFFFAOYSA-N	0	0	195.262	0.629	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ccns1	1150094353	760671519	/nfs/dbraw/zinc/67/15/19/760671519.db2.gz	PUKGOVFSHMCOGV-RXMQYKEDSA-N	0	0	184.220	0.629	10	30		ACEERN
CO[C@@H]1CCN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1149097233	760671551	/nfs/dbraw/zinc/67/15/51/760671551.db2.gz	WCNUZGUBKDHNHC-IWSPIJDZSA-N	0	0	194.234	0.393	10	30		ACEERN
C[C@H]1CN(C(=O)C#CC2CC2)C[C@H]1O	1151236118	760672453	/nfs/dbraw/zinc/67/24/53/760672453.db2.gz	IFBXTOXGFPNXKP-WCBMZHEXSA-N	0	0	193.246	0.239	10	30		ACEERN
C=C(CO)C(=O)N1CC2(CCC2)C1	1150289651	760672993	/nfs/dbraw/zinc/67/29/93/760672993.db2.gz	QQGPPZDEXXTQCF-UHFFFAOYSA-N	0	0	181.235	0.547	10	30		ACEERN
C=C(CO)C(=O)Nc1ccsn1	1152973731	760674240	/nfs/dbraw/zinc/67/42/40/760674240.db2.gz	MQMQGBZZRWQXHD-UHFFFAOYSA-N	0	0	184.220	0.630	10	30		ACEERN
CC(C)(C)C#CC(=O)Nn1cnnc1	1152540757	760674913	/nfs/dbraw/zinc/67/49/13/760674913.db2.gz	LJWWCSHUOQVGHH-UHFFFAOYSA-N	0	0	192.222	0.398	10	30		ACEERN
CC#CCNC(=O)c1coc(C#N)c1	1152939281	760674915	/nfs/dbraw/zinc/67/49/15/760674915.db2.gz	OWIJFGJCRGKAKR-UHFFFAOYSA-N	0	0	188.186	0.904	10	30		ACEERN
CC[C@H](C#N)NC(=O)CC1(O)CCC1	1153685103	760675106	/nfs/dbraw/zinc/67/51/06/760675106.db2.gz	RTRLCQDNKAXZCK-MRVPVSSYSA-N	0	0	196.250	0.710	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H](CO)C1CC1	1152183001	760675942	/nfs/dbraw/zinc/67/59/42/760675942.db2.gz	BMPAERBRKWTPAD-HLTSFMKQSA-N	0	0	194.234	0.033	10	30		ACEERN
O=C(C#CC1CC1)N1CC[C@H](CO)C1	1153479860	760676934	/nfs/dbraw/zinc/67/69/34/760676934.db2.gz	XQZKLYDFYLVFOT-JTQLQIEISA-N	0	0	193.246	0.241	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H](CO)C1CC1	1152183029	760677024	/nfs/dbraw/zinc/67/70/24/760677024.db2.gz	BMPAERBRKWTPAD-IWSPIJDZSA-N	0	0	194.234	0.033	10	30		ACEERN
CC#CCNC(=O)c1ncccc1F	1152939885	760677307	/nfs/dbraw/zinc/67/73/07/760677307.db2.gz	ZTOFJCZDJITFPE-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
COC1(C)CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1153317590	760678353	/nfs/dbraw/zinc/67/83/53/760678353.db2.gz	MPPKVPAZVWBDQU-HTQZYQBOSA-N	0	0	194.234	0.393	10	30		ACEERN
C#CCNC(=O)c1cnn2c1CCC2	1154055586	760679841	/nfs/dbraw/zinc/67/98/41/760679841.db2.gz	YZGJJZNKJOIBEG-UHFFFAOYSA-N	0	0	189.218	0.192	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCCOCC1	1152599091	760680224	/nfs/dbraw/zinc/68/02/24/760680224.db2.gz	WKYJHHNPQLADEG-VIFPVBQESA-N	0	0	199.250	0.220	10	30		ACEERN
O=C(C#CC1CC1)N1CC[C@@H](CO)C1	1153479861	760680311	/nfs/dbraw/zinc/68/03/11/760680311.db2.gz	XQZKLYDFYLVFOT-SNVBAGLBSA-N	0	0	193.246	0.241	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCCOCC1	1152599088	760680499	/nfs/dbraw/zinc/68/04/99/760680499.db2.gz	WKYJHHNPQLADEG-SECBINFHSA-N	0	0	199.250	0.220	10	30		ACEERN
C#CCN(C)C(=O)c1cc(=O)cc[nH]1	1154143596	760680660	/nfs/dbraw/zinc/68/06/60/760680660.db2.gz	AMTQDLCTCZMTDV-UHFFFAOYSA-N	0	0	190.202	0.080	10	30		ACEERN
CON=CC(=O)NC[C@H]1CCCC1=O	1154559385	760683281	/nfs/dbraw/zinc/68/32/81/760683281.db2.gz	FNHNUGLEUZUCKS-SSDOTTSWSA-N	0	0	198.222	0.104	10	30		ACEERN
CON=CC(=O)NC[C@@H]1CCCC1=O	1154559388	760683483	/nfs/dbraw/zinc/68/34/83/760683483.db2.gz	FNHNUGLEUZUCKS-ZETCQYMHSA-N	0	0	198.222	0.104	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@@H]1CCCC1=O	1154560669	760684402	/nfs/dbraw/zinc/68/44/02/760684402.db2.gz	SGPIAKRIRFHFFE-JGVFFNPUSA-N	0	0	197.234	0.019	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCc1ncc[nH]1	1154292043	760684591	/nfs/dbraw/zinc/68/45/91/760684591.db2.gz	OOMJNQCKVBLVGE-ZETCQYMHSA-N	0	0	192.222	0.371	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@@H]1CCCC1=O	1154560672	760685020	/nfs/dbraw/zinc/68/50/20/760685020.db2.gz	SGPIAKRIRFHFFE-YUMQZZPRSA-N	0	0	197.234	0.019	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@H]1CCCC1=O	1154560668	760686121	/nfs/dbraw/zinc/68/61/21/760686121.db2.gz	SGPIAKRIRFHFFE-HTQZYQBOSA-N	0	0	197.234	0.019	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@H]1CCCC1=O	1154560671	760686687	/nfs/dbraw/zinc/68/66/87/760686687.db2.gz	SGPIAKRIRFHFFE-SFYZADRCSA-N	0	0	197.234	0.019	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)COCC	1154855901	760686950	/nfs/dbraw/zinc/68/69/50/760686950.db2.gz	MVBOMHSCOADQJP-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cc(=O)cc[nH]1	1154292679	760687123	/nfs/dbraw/zinc/68/71/23/760687123.db2.gz	ZWTVJGFAELOJRJ-LURJTMIESA-N	0	0	191.190	0.017	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1C[C@@H]1C#N	1154832172	760687343	/nfs/dbraw/zinc/68/73/43/760687343.db2.gz	QHHDTNJBGUTMBN-HTQZYQBOSA-N	0	0	164.208	0.838	10	30		ACEERN
C#CCNc1cnc(C#N)c(C#N)n1	1155653839	760692488	/nfs/dbraw/zinc/69/24/88/760692488.db2.gz	FDYXSJXBFMVHNX-UHFFFAOYSA-N	0	0	183.174	0.265	10	30		ACEERN
C#CCNc1cncc(C)n1	1155651006	760692651	/nfs/dbraw/zinc/69/26/51/760692651.db2.gz	UQMJAUWVWKZYLD-UHFFFAOYSA-N	0	0	147.181	0.830	10	30		ACEERN
C#CCNc1cc(COC)nc(C)n1	1155651065	760692915	/nfs/dbraw/zinc/69/29/15/760692915.db2.gz	XWGHKNIYPYSHEY-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
N#CCCNC(=O)c1ncccc1F	1156059196	760693661	/nfs/dbraw/zinc/69/36/61/760693661.db2.gz	LRJUIKQTFHXYNL-UHFFFAOYSA-N	0	0	193.181	0.864	10	30		ACEERN
C[C@H](O)CCCNC(=O)[C@@H]1C[C@@H]1C#N	1156003484	760693682	/nfs/dbraw/zinc/69/36/82/760693682.db2.gz	XRRPKJMBZIJXMQ-DJLDLDEBSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@@H](O)CCCNC(=O)[C@@H]1C[C@@H]1C#N	1156003485	760694090	/nfs/dbraw/zinc/69/40/90/760694090.db2.gz	XRRPKJMBZIJXMQ-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N1CC(C)(C)C1	1156513396	760695150	/nfs/dbraw/zinc/69/51/50/760695150.db2.gz	PJMHPAAFOIWUTK-UHFFFAOYSA-N	0	0	169.224	0.403	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1C[C@H](CO)C1	1156463987	760697971	/nfs/dbraw/zinc/69/79/71/760697971.db2.gz	GQWKPEDNQRZEKK-FNCVBFRFSA-N	0	0	194.234	0.033	10	30		ACEERN
C=CCCCNC(=O)C(=C)CO	1156734963	760704997	/nfs/dbraw/zinc/70/49/97/760704997.db2.gz	PKIVAJHQMKNVTQ-UHFFFAOYSA-N	0	0	169.224	0.617	10	30		ACEERN
C=C(CO)C(=O)N1CCOCC1(C)C	1156700009	760707466	/nfs/dbraw/zinc/70/74/66/760707466.db2.gz	OQEGKUOIJQWIBA-UHFFFAOYSA-N	0	0	199.250	0.172	10	30		ACEERN
CC#CC(=O)NC(C)(C)c1ncon1	1157150453	760731170	/nfs/dbraw/zinc/73/11/70/760731170.db2.gz	PICMMYAUTDXRFA-UHFFFAOYSA-N	0	0	193.206	0.444	10	30		ACEERN
C=CC(C)(C)CNC(=O)CNC(C)=O	1157818795	760768988	/nfs/dbraw/zinc/76/89/88/760768988.db2.gz	XEQHKPASWATMIE-UHFFFAOYSA-N	0	0	198.266	0.451	10	30		ACEERN
C=CCONC(=O)[C@H]1C[C@]12CCOC2	1158208488	760800488	/nfs/dbraw/zinc/80/04/88/760800488.db2.gz	JRPOSDVIBBNLBD-SCZZXKLOSA-N	0	0	197.234	0.647	10	30		ACEERN
C=CCONC(=O)C#CC	1158208440	760800755	/nfs/dbraw/zinc/80/07/55/760800755.db2.gz	HQXCQGSOESAUEJ-UHFFFAOYSA-N	0	0	139.154	0.244	10	30		ACEERN
C=CCONC(=O)c1cnnc(C)c1	1158208887	760800863	/nfs/dbraw/zinc/80/08/63/760800863.db2.gz	VQXNGHHYRBHICV-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C=CCONC(=O)Cc1ccncc1	1158208248	760800910	/nfs/dbraw/zinc/80/09/10/760800910.db2.gz	CHZUDMTVLODNBA-UHFFFAOYSA-N	0	0	192.218	0.858	10	30		ACEERN
C=CCONC(=O)c1ccon1	1158208264	760801217	/nfs/dbraw/zinc/80/12/17/760801217.db2.gz	DABRZMPTBUGVTA-UHFFFAOYSA-N	0	0	168.152	0.522	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)C(C)(C)O	1158345189	760801224	/nfs/dbraw/zinc/80/12/24/760801224.db2.gz	FEWNHKFIRLEJKA-SFYZADRCSA-N	0	0	199.250	0.217	10	30		ACEERN
C=CCONC(=O)[C@@H]1C[C@@]12CCOC2	1158208489	760801650	/nfs/dbraw/zinc/80/16/50/760801650.db2.gz	JRPOSDVIBBNLBD-WCBMZHEXSA-N	0	0	197.234	0.647	10	30		ACEERN
C=CCONC(=O)[C@@H]1C[C@]12CCOC2	1158208490	760801768	/nfs/dbraw/zinc/80/17/68/760801768.db2.gz	JRPOSDVIBBNLBD-WPRPVWTQSA-N	0	0	197.234	0.647	10	30		ACEERN
C=CCONC(=O)c1cnnn1CC	1158208580	760801917	/nfs/dbraw/zinc/80/19/17/760801917.db2.gz	NLJPGQUSIOKYAI-UHFFFAOYSA-N	0	0	196.210	0.145	10	30		ACEERN
C=CCONC(=O)[C@H]1C[C@@]12CCOC2	1158208487	760801947	/nfs/dbraw/zinc/80/19/47/760801947.db2.gz	JRPOSDVIBBNLBD-PSASIEDQSA-N	0	0	197.234	0.647	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H]1C1CC1	1158918475	760802608	/nfs/dbraw/zinc/80/26/08/760802608.db2.gz	COBZZVLCXWPUIR-SECBINFHSA-N	0	0	181.235	0.546	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H]1C1CC1	1158918476	760803129	/nfs/dbraw/zinc/80/31/29/760803129.db2.gz	COBZZVLCXWPUIR-VIFPVBQESA-N	0	0	181.235	0.546	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(CC)cn1	1158813587	760803216	/nfs/dbraw/zinc/80/32/16/760803216.db2.gz	VOKVFRXYLWQTOA-VIFPVBQESA-N	0	0	193.250	0.998	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C/C=C/C=C	1159771548	760807393	/nfs/dbraw/zinc/80/73/93/760807393.db2.gz	UOQQWWAKOPNBQT-CYNONHLPSA-N	0	0	179.219	0.229	10	30		ACEERN
C=C(CC)C(=O)NCC(OC)OC	1159815826	760807429	/nfs/dbraw/zinc/80/74/29/760807429.db2.gz	AZFFKHBKJPJZDV-UHFFFAOYSA-N	0	0	187.239	0.688	10	30		ACEERN
C#C[C@H](CO)NC(=O)C/C=C/C=C	1159771551	760807539	/nfs/dbraw/zinc/80/75/39/760807539.db2.gz	UOQQWWAKOPNBQT-VUHVRTRXSA-N	0	0	179.219	0.229	10	30		ACEERN
CC#CCN(C)C(=O)CC	1160059945	760807545	/nfs/dbraw/zinc/80/75/45/760807545.db2.gz	OTKXVBHRPOYKNE-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2	1160089121	760808155	/nfs/dbraw/zinc/80/81/55/760808155.db2.gz	DMRLBOIAQDUMAV-DJLDLDEBSA-N	0	0	179.219	0.446	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C/C=C\C=C	1159771550	760808319	/nfs/dbraw/zinc/80/83/19/760808319.db2.gz	UOQQWWAKOPNBQT-UDIARPCQSA-N	0	0	179.219	0.229	10	30		ACEERN
CC#CCN(C)C(=O)c1n[nH]cc1F	1160058728	760808390	/nfs/dbraw/zinc/80/83/90/760808390.db2.gz	DFKNLFPQCGTOKU-UHFFFAOYSA-N	0	0	195.197	0.644	10	30		ACEERN
C#C[C@H](CO)NC(=O)C/C=C\C=C	1159771549	760808402	/nfs/dbraw/zinc/80/84/02/760808402.db2.gz	UOQQWWAKOPNBQT-SSJHQANKSA-N	0	0	179.219	0.229	10	30		ACEERN
NC(=S)c1ccc(C(=O)NO)cc1	1160517063	760808875	/nfs/dbraw/zinc/80/88/75/760808875.db2.gz	NOXAEOKLLPMLDH-UHFFFAOYSA-N	0	0	196.231	0.440	10	30		ACEERN
Cc1cnc2cc(C(=O)NO)ccn12	1160516374	760809058	/nfs/dbraw/zinc/80/90/58/760809058.db2.gz	DRPXPZDMGKVXOW-UHFFFAOYSA-N	0	0	191.190	0.762	10	30		ACEERN
CC[C@@H](F)C(=O)NO	1160517264	760809478	/nfs/dbraw/zinc/80/94/78/760809478.db2.gz	PXMVVYDYMWVZKH-GSVOUGTGSA-N	0	0	121.111	0.240	10	30		ACEERN
COCC#CC(=O)Nc1cc(C)[nH]n1	1160579184	760809952	/nfs/dbraw/zinc/80/99/52/760809952.db2.gz	QJARIFFJWWRFPW-UHFFFAOYSA-N	0	0	193.206	0.306	10	30		ACEERN
O=C(NO)c1cc2cccn2cn1	1160517020	760809996	/nfs/dbraw/zinc/80/99/96/760809996.db2.gz	MPMORWPDGHTIMX-UHFFFAOYSA-N	0	0	177.163	0.453	10	30		ACEERN
Cc1cc(COCC(=O)NO)no1	1160516940	760810295	/nfs/dbraw/zinc/81/02/95/760810295.db2.gz	KWJKYMLUNNFYFX-UHFFFAOYSA-N	0	0	186.167	0.005	10	30		ACEERN
CC[C@H](F)C(=O)NO	1160517265	760810626	/nfs/dbraw/zinc/81/06/26/760810626.db2.gz	PXMVVYDYMWVZKH-VKHMYHEASA-N	0	0	121.111	0.240	10	30		ACEERN
Cc1ccc2nc(C(=O)NO)cn2c1	1160517773	760810685	/nfs/dbraw/zinc/81/06/85/760810685.db2.gz	ZGDSTLYTGXBEPM-UHFFFAOYSA-N	0	0	191.190	0.762	10	30		ACEERN
O=C(NO)c1ccc2nonc2c1	1160516995	760810698	/nfs/dbraw/zinc/81/06/98/760810698.db2.gz	LIVQFCXZUIHFDI-UHFFFAOYSA-N	0	0	179.135	0.342	10	30		ACEERN
O=C(NO)c1cc2c[nH]ccc-2n1	1160516362	760810740	/nfs/dbraw/zinc/81/07/40/760810740.db2.gz	CTIAIJMTDZGORK-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
O=C(NO)c1cncc2[nH]ccc12	1160517298	760810759	/nfs/dbraw/zinc/81/07/59/760810759.db2.gz	QXCUFYLWPRTYQF-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
C=CC[C@H](C)C(=O)N(C)CCO	1161106341	760814109	/nfs/dbraw/zinc/81/41/09/760814109.db2.gz	SZOJLFBZWXWUCR-QMMMGPOBSA-N	0	0	171.240	0.649	10	30		ACEERN
C=CC[C@@H](C)C(=O)N(C)CCO	1161106339	760814701	/nfs/dbraw/zinc/81/47/01/760814701.db2.gz	SZOJLFBZWXWUCR-MRVPVSSYSA-N	0	0	171.240	0.649	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1CCC[C@H]1O	1161103937	760814738	/nfs/dbraw/zinc/81/47/38/760814738.db2.gz	DJJQPELVOJNCDE-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H](C)C#N	1161392712	760816296	/nfs/dbraw/zinc/81/62/96/760816296.db2.gz	CWLMQQFJZCRQPZ-DTWKUNHWSA-N	0	0	192.218	0.007	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@H](C)C#N	1161392711	760816992	/nfs/dbraw/zinc/81/69/92/760816992.db2.gz	CWLMQQFJZCRQPZ-BDAKNGLRSA-N	0	0	192.218	0.007	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC(O)CC1	1161180066	760817074	/nfs/dbraw/zinc/81/70/74/760817074.db2.gz	ANFFIBWMVWGUAU-VXNVDRBHSA-N	0	0	194.234	0.129	10	30		ACEERN
C#CC(=O)N1CC[C@H]2[C@@H](C1)C2(F)F	1161448397	760817208	/nfs/dbraw/zinc/81/72/08/760817208.db2.gz	CABIXKKHBHKRAS-NKWVEPMBSA-N	0	0	185.173	0.733	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@@H](C)C#N	1161392713	760817417	/nfs/dbraw/zinc/81/74/17/760817417.db2.gz	CWLMQQFJZCRQPZ-IUCAKERBSA-N	0	0	192.218	0.007	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H](C)C#N	1161392714	760817522	/nfs/dbraw/zinc/81/75/22/760817522.db2.gz	CWLMQQFJZCRQPZ-RKDXNWHRSA-N	0	0	192.218	0.007	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2[C@H](C1)C2(F)F	1161448399	760818178	/nfs/dbraw/zinc/81/81/78/760818178.db2.gz	CABIXKKHBHKRAS-RQJHMYQMSA-N	0	0	185.173	0.733	10	30		ACEERN
C#CC(=O)NOCCC=C	1161645832	760819441	/nfs/dbraw/zinc/81/94/41/760819441.db2.gz	FHEWCQPSGKVFMT-UHFFFAOYSA-N	0	0	139.154	0.244	10	30		ACEERN
C=C(CC)CNC(=O)C(C)(C)C(N)=O	1161804211	760824690	/nfs/dbraw/zinc/82/46/90/760824690.db2.gz	SGMAQCPKKFXXMB-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(OCC)OCC	1161919572	760825917	/nfs/dbraw/zinc/82/59/17/760825917.db2.gz	YXCNMTTVPXUMOI-QMMMGPOBSA-N	0	0	199.250	0.523	10	30		ACEERN
C#CC(=O)NC/C=C\Cl	1161884470	760826107	/nfs/dbraw/zinc/82/61/07/760826107.db2.gz	PWCRPXFBLWARAN-ARJAWSKDSA-N	0	0	143.573	0.488	10	30		ACEERN
CC#CC(=O)NCc1ccn(CC)n1	1161895027	760826265	/nfs/dbraw/zinc/82/62/65/760826265.db2.gz	UTTXMMFOFRGWAN-UHFFFAOYSA-N	0	0	191.234	0.543	10	30		ACEERN
C#CC(=O)N[C@H](C)C(OCC)OCC	1161919546	760826850	/nfs/dbraw/zinc/82/68/50/760826850.db2.gz	YXCNMTTVPXUMOI-MRVPVSSYSA-N	0	0	199.250	0.523	10	30		ACEERN
CC#CC(=O)N(C)CCCCOC	1162122054	760826875	/nfs/dbraw/zinc/82/68/75/760826875.db2.gz	UJUATSJWJRCKDL-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
C#CC(=O)NC/C=C/Cl	1161884471	760827011	/nfs/dbraw/zinc/82/70/11/760827011.db2.gz	PWCRPXFBLWARAN-ONEGZZNKSA-N	0	0	143.573	0.488	10	30		ACEERN
C=C(C)CNc1nccnc1C(N)=O	1163106141	760830879	/nfs/dbraw/zinc/83/08/79/760830879.db2.gz	HZYJXLSAUBCDND-UHFFFAOYSA-N	0	0	192.222	0.564	10	30		ACEERN
C#C[C@H](C)Nc1cc(N(C)C)ncn1	1163155875	760831428	/nfs/dbraw/zinc/83/14/28/760831428.db2.gz	OSOKHWDVERRPTJ-QMMMGPOBSA-N	0	0	190.250	0.976	10	30		ACEERN
C#C[C@H](C)Nc1cnc(C#N)c(C#N)n1	1163161552	760833993	/nfs/dbraw/zinc/83/39/93/760833993.db2.gz	NTPPNFYNSDOBFL-ZETCQYMHSA-N	0	0	197.201	0.654	10	30		ACEERN
C#CCNc1cc(C(=O)OC)cnn1	1163357732	760836654	/nfs/dbraw/zinc/83/66/54/760836654.db2.gz	UBFXPJMLIZHEQV-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
C#CCNc1ccc(C(=O)OC)cn1	1163357915	760836886	/nfs/dbraw/zinc/83/68/86/760836886.db2.gz	YQPCXIFDUZEJEK-UHFFFAOYSA-N	0	0	190.202	0.913	10	30		ACEERN
C=C(C)CNc1nnc(Cl)nn1	1163373933	760837901	/nfs/dbraw/zinc/83/79/01/760837901.db2.gz	BOJNTONOZVQEQF-UHFFFAOYSA-N	0	0	185.618	0.908	10	30		ACEERN
C#CCNc1ccncc1C(=O)OC	1163368337	760838698	/nfs/dbraw/zinc/83/86/98/760838698.db2.gz	WKAUYYZVRFMXBI-UHFFFAOYSA-N	0	0	190.202	0.335	10	30		ACEERN
C#CCNc1ccc(N)nc1	1163366778	760839221	/nfs/dbraw/zinc/83/92/21/760839221.db2.gz	JOJBSQRNNMMDBE-UHFFFAOYSA-N	0	0	147.181	0.709	10	30		ACEERN
C=C(C)CNc1cc(C(N)=O)ncn1	1163375483	760841146	/nfs/dbraw/zinc/84/11/46/760841146.db2.gz	AHCDEIWPEIBRGE-UHFFFAOYSA-N	0	0	192.222	0.564	10	30		ACEERN
N#Cc1ncc(N2CCC2)nc1C#N	1163538742	760842253	/nfs/dbraw/zinc/84/22/53/760842253.db2.gz	OLSQAEWMPAXSCZ-UHFFFAOYSA-N	0	0	185.190	0.430	10	30		ACEERN
Cc1cnc(N(C)C)c(C#N)n1	1163573090	760843557	/nfs/dbraw/zinc/84/35/57/760843557.db2.gz	XHXUFASRJHHTCA-UHFFFAOYSA-N	0	0	162.196	0.723	10	30		ACEERN
COCC1CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1163770636	760848353	/nfs/dbraw/zinc/84/83/53/760848353.db2.gz	QROQJLWFMYDCOX-RKDXNWHRSA-N	0	0	194.234	0.251	10	30		ACEERN
CCc1cnc(N2CC(C#N)C2)nc1	1163692369	760848826	/nfs/dbraw/zinc/84/88/26/760848826.db2.gz	KIMVSRVUPQMNEA-UHFFFAOYSA-N	0	0	188.234	0.999	10	30		ACEERN
C=C1CN(c2nn(C)cc2[N+](=O)[O-])C1	1163699966	760848927	/nfs/dbraw/zinc/84/89/27/760848927.db2.gz	AOTHDLUPWHVGGV-UHFFFAOYSA-N	0	0	194.194	0.705	10	30		ACEERN
Cc1cncc(N2CC(C#N)C2)n1	1163692310	760849229	/nfs/dbraw/zinc/84/92/29/760849229.db2.gz	IWSWQZNGGXKEAY-UHFFFAOYSA-N	0	0	174.207	0.745	10	30		ACEERN
N#Cc1ncc(N2CC=CC2)nc1C#N	1163921955	760851251	/nfs/dbraw/zinc/85/12/51/760851251.db2.gz	RQKBUPZYHQDOQN-UHFFFAOYSA-N	0	0	197.201	0.596	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1ccnnc1	1164413326	760854533	/nfs/dbraw/zinc/85/45/33/760854533.db2.gz	ACKQFZGSKNRQRY-ZETCQYMHSA-N	0	0	193.206	0.713	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1ccnnc1	1164413325	760855080	/nfs/dbraw/zinc/85/50/80/760855080.db2.gz	ACKQFZGSKNRQRY-SSDOTTSWSA-N	0	0	193.206	0.713	10	30		ACEERN
C=C(C)CONC(=O)c1cccnn1	1164454674	760855974	/nfs/dbraw/zinc/85/59/74/760855974.db2.gz	JBXVIJYOQKKLEH-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C=CCn1cc(C#N)nn1	1166280031	760859624	/nfs/dbraw/zinc/85/96/24/760859624.db2.gz	ZKSYQMPUHVTNSS-UHFFFAOYSA-N	0	0	134.142	0.336	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@]2(O)C[C@H]2C1	1166824741	760860300	/nfs/dbraw/zinc/86/03/00/760860300.db2.gz	OCQKMMLEFWSRIT-KHQFGBGNSA-N	0	0	194.234	0.129	10	30		ACEERN
Cc1cc(C#N)cc(N2CC(=O)C2)n1	1166738808	760860369	/nfs/dbraw/zinc/86/03/69/760860369.db2.gz	DDLMQMFOHDVGBC-UHFFFAOYSA-N	0	0	187.202	0.651	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@]2(O)C[C@H]2C1	1166824742	760860857	/nfs/dbraw/zinc/86/08/57/760860857.db2.gz	OCQKMMLEFWSRIT-OYNCUSHFSA-N	0	0	194.234	0.129	10	30		ACEERN
Cc1cnc(N2CC(=O)C2)c(C#N)n1	1166738665	760861267	/nfs/dbraw/zinc/86/12/67/760861267.db2.gz	WCLBVPFKAAHJPB-UHFFFAOYSA-N	0	0	188.190	0.046	10	30		ACEERN
Cc1ccnc(N2CC(=O)C2)c1C#N	1166734866	760861313	/nfs/dbraw/zinc/86/13/13/760861313.db2.gz	SFPYQFRFGXBJGK-UHFFFAOYSA-N	0	0	187.202	0.651	10	30		ACEERN
N#CCCCS(=O)(=O)C(F)F	1166818591	760861325	/nfs/dbraw/zinc/86/13/25/760861325.db2.gz	WDFHKHSTKKWIMQ-UHFFFAOYSA-N	0	0	183.179	0.928	10	30		ACEERN
Cc1nc(C#N)cc(N2CC(=O)C2)n1	1166738740	760861588	/nfs/dbraw/zinc/86/15/88/760861588.db2.gz	CSFNBWIYYJUBID-UHFFFAOYSA-N	0	0	188.190	0.046	10	30		ACEERN
N#CC1CCN(CC2=NOCC2)CC1	1167252165	760862524	/nfs/dbraw/zinc/86/25/24/760862524.db2.gz	VQLWWDKDNTUNIH-UHFFFAOYSA-N	0	0	193.250	0.998	10	30		ACEERN
CC[C@H](C#N)Sc1ncnc(N)n1	1166957007	760862759	/nfs/dbraw/zinc/86/27/59/760862759.db2.gz	XROKGRWRNWPROJ-RXMQYKEDSA-N	0	0	195.251	0.848	10	30		ACEERN
CC[C@@H](C#N)Sc1ncnc(N)n1	1166957008	760863154	/nfs/dbraw/zinc/86/31/54/760863154.db2.gz	XROKGRWRNWPROJ-YFKPBYRVSA-N	0	0	195.251	0.848	10	30		ACEERN
C#CCOCSc1ncnc(N)n1	1166956327	760863322	/nfs/dbraw/zinc/86/33/22/760863322.db2.gz	HMUMZPCXWWCJCL-UHFFFAOYSA-N	0	0	196.235	0.153	10	30		ACEERN
Cc1cc(N2CC(O)C2)ncc1C#N	1166937707	760863458	/nfs/dbraw/zinc/86/34/58/760863458.db2.gz	QWEUTVAVCDIKDH-UHFFFAOYSA-N	0	0	189.218	0.443	10	30		ACEERN
CCN(CCC#N)CC1=NOCC1	1167558110	760864251	/nfs/dbraw/zinc/86/42/51/760864251.db2.gz	GRSCWJDDTMWABN-UHFFFAOYSA-N	0	0	181.239	0.998	10	30		ACEERN
CN(CC#N)CCC(=O)N1CCCC1	1167310333	760864575	/nfs/dbraw/zinc/86/45/75/760864575.db2.gz	RSSHCHQIPJZXTN-UHFFFAOYSA-N	0	0	195.266	0.454	10	30		ACEERN
CCn1nc(C)c(CN(C)CC#N)n1	1167310592	760865625	/nfs/dbraw/zinc/86/56/25/760865625.db2.gz	XDGXEXSJWIKYOV-UHFFFAOYSA-N	0	0	193.254	0.562	10	30		ACEERN
N#CNc1ccnc(C#N)c1	1168627226	760905489	/nfs/dbraw/zinc/90/54/89/760905489.db2.gz	ANEDZFBXUSJTHL-UHFFFAOYSA-N	0	0	144.137	0.268	10	30		ACEERN
N#CNc1cccc(C#N)n1	1168629058	760909426	/nfs/dbraw/zinc/90/94/26/760909426.db2.gz	ZORYTMOMUFBHJG-UHFFFAOYSA-N	0	0	144.137	0.846	10	30		ACEERN
CC[C@@H](C)N1CC(O)(CC#N)C1	1169629893	760983418	/nfs/dbraw/zinc/98/34/18/760983418.db2.gz	RJCACZVEFPNROG-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
N#CCC1(O)CN(CCOC2CC2)C1	1169631040	760983982	/nfs/dbraw/zinc/98/39/82/760983982.db2.gz	YJIGZECTZSLCQF-UHFFFAOYSA-N	0	0	196.250	0.126	10	30		ACEERN
CC[C@@H]1C[C@H]1CN1CC(O)(CC#N)C1	1169629913	760984635	/nfs/dbraw/zinc/98/46/35/760984635.db2.gz	RTPJDEZFHVAUQN-ZJUUUORDSA-N	0	0	194.278	0.993	10	30		ACEERN
CC[C@H](C)N1CC(O)(CC#N)C1	1169629894	760985180	/nfs/dbraw/zinc/98/51/80/760985180.db2.gz	RJCACZVEFPNROG-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
C=C[C@@H](CO)Nc1nccc(NC)n1	1169780287	760986299	/nfs/dbraw/zinc/98/62/99/760986299.db2.gz	QXUZHEYTWVLOND-ZETCQYMHSA-N	0	0	194.238	0.477	10	30		ACEERN
N#CCC1(O)CN(CCCCF)C1	1169631018	760988302	/nfs/dbraw/zinc/98/83/02/760988302.db2.gz	XUZHBVYWICIOQA-UHFFFAOYSA-N	0	0	186.230	0.696	10	30		ACEERN
C=C[C@@H](CO)Nc1ncncc1C	1169784028	760997604	/nfs/dbraw/zinc/99/76/04/760997604.db2.gz	LCQFFMPDOWAGKG-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NCC#N	1170351580	761044899	/nfs/dbraw/zinc/04/48/99/761044899.db2.gz	LKSDTRXPYSXSNZ-SFYZADRCSA-N	0	0	152.197	0.443	10	30		ACEERN
C#CCCN1NC(=O)C[C@@H]1C	1170960064	761076259	/nfs/dbraw/zinc/07/62/59/761076259.db2.gz	UJRHIYPOXXEZFJ-ZETCQYMHSA-N	0	0	152.197	0.135	10	30		ACEERN
C#CCCN1NC(=O)C[C@H]1C	1170960063	761076774	/nfs/dbraw/zinc/07/67/74/761076774.db2.gz	UJRHIYPOXXEZFJ-SSDOTTSWSA-N	0	0	152.197	0.135	10	30		ACEERN
C=CCOCC(=O)N1CC([C@H](C)O)C1	1175204123	761406698	/nfs/dbraw/zinc/40/66/98/761406698.db2.gz	JCNUYBBWVGZZIO-QMMMGPOBSA-N	0	0	199.250	0.028	10	30		ACEERN
N#Cc1cccc(NC(=O)CCO)n1	1179571337	761464297	/nfs/dbraw/zinc/46/42/97/761464297.db2.gz	JZEJWZAGEHDEBT-UHFFFAOYSA-N	0	0	191.190	0.274	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H]1CC[C@@H](C)O1	1178842661	761464591	/nfs/dbraw/zinc/46/45/91/761464591.db2.gz	KKSMQSLBIXDBSV-HRDYMLBCSA-N	0	0	199.250	0.217	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CCO[C@H]1C	1178963581	761466762	/nfs/dbraw/zinc/46/67/62/761466762.db2.gz	VGAQESDBXYIYLM-VGMNWLOBSA-N	0	0	181.235	0.549	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1[NH2+]Cc1ncc[nH]1	1178742314	761467753	/nfs/dbraw/zinc/46/77/53/761467753.db2.gz	QLTQPHCPYHVNIL-BDAKNGLRSA-N	0	0	193.250	0.843	10	30		ACEERN
N#Cc1ccnc(NC(=O)CCO)c1	1179572112	761471570	/nfs/dbraw/zinc/47/15/70/761471570.db2.gz	VCFFFOZICPTGSY-UHFFFAOYSA-N	0	0	191.190	0.274	10	30		ACEERN
N#CCCN(CCC#N)C(=O)CCO	1179575542	761470615	/nfs/dbraw/zinc/47/06/15/761470615.db2.gz	ULPVBHCBSNKYTE-UHFFFAOYSA-N	0	0	195.222	0.025	10	30		ACEERN
N#C[C@H]1CCCCN1C(=O)CCO	1179575456	761470846	/nfs/dbraw/zinc/47/08/46/761470846.db2.gz	RNYMFCLZUPMCPB-MRVPVSSYSA-N	0	0	182.223	0.273	10	30		ACEERN
N#C[C@@H]1CCCCN1C(=O)CCO	1179575458	761472107	/nfs/dbraw/zinc/47/21/07/761472107.db2.gz	RNYMFCLZUPMCPB-QMMMGPOBSA-N	0	0	182.223	0.273	10	30		ACEERN
CC#CC(=O)N[C@@H](CO)C(F)(F)F	1179756689	761473882	/nfs/dbraw/zinc/47/38/82/761473882.db2.gz	SFVVJWQSBXWLIF-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
CC#CC(=O)N[C@H](CO)C(F)(F)F	1179756688	761474039	/nfs/dbraw/zinc/47/40/39/761474039.db2.gz	SFVVJWQSBXWLIF-RXMQYKEDSA-N	0	0	195.140	0.049	10	30		ACEERN
C[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)C(C)(C)O	1180276946	761479684	/nfs/dbraw/zinc/47/96/84/761479684.db2.gz	OMBKRJGRICHATF-XLPZGREQSA-N	0	0	196.250	0.422	10	30		ACEERN
C#C[C@H](C)NC(=O)COCC(C)C	1180754462	761485520	/nfs/dbraw/zinc/48/55/20/761485520.db2.gz	YOVZDHVGXQBRIM-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
C#C[C@@H](C)NC(=O)COCC(C)C	1180754460	761490992	/nfs/dbraw/zinc/49/09/92/761490992.db2.gz	YOVZDHVGXQBRIM-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
N#C[C@@H]1CCCN(C(=O)C2COC2)C1	1181003510	761492022	/nfs/dbraw/zinc/49/20/22/761492022.db2.gz	FSVZIPNSUSTWLW-QMMMGPOBSA-N	0	0	194.234	0.395	10	30		ACEERN
N#C[C@H]1CCCN(C(=O)C2COC2)C1	1181003509	761492113	/nfs/dbraw/zinc/49/21/13/761492113.db2.gz	FSVZIPNSUSTWLW-MRVPVSSYSA-N	0	0	194.234	0.395	10	30		ACEERN
N#C[C@H]1CCCCN1C(=O)C1COC1	1181004086	761493327	/nfs/dbraw/zinc/49/33/27/761493327.db2.gz	MVSJWUOFBXJUHD-SECBINFHSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CC1CCN(C(=O)C[C@@H](C)O)CC1	1181350515	761500742	/nfs/dbraw/zinc/50/07/42/761500742.db2.gz	OSFDVZUZABKZOA-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
N#C[C@@H]1CCCCN1C(=O)C1COC1	1181004342	761495818	/nfs/dbraw/zinc/49/58/18/761495818.db2.gz	MVSJWUOFBXJUHD-VIFPVBQESA-N	0	0	194.234	0.537	10	30		ACEERN
C#CC1CCN(C(=O)C2COC2)CC1	1181005170	761496013	/nfs/dbraw/zinc/49/60/13/761496013.db2.gz	WVTANOAPVKEVJM-UHFFFAOYSA-N	0	0	193.246	0.505	10	30		ACEERN
C[C@H](O)CC(=O)N1CCC[C@@H](C#N)C1	1181349264	761499121	/nfs/dbraw/zinc/49/91/21/761499121.db2.gz	FQIGAVKIDABVQY-IUCAKERBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CC(=O)N1CCC[C@H](C#N)C1	1181349263	761499160	/nfs/dbraw/zinc/49/91/60/761499160.db2.gz	FQIGAVKIDABVQY-DTWKUNHWSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CC(=O)N1CCCC[C@@H]1C#N	1181349870	761499293	/nfs/dbraw/zinc/49/92/93/761499293.db2.gz	JNPXKBWLRUGMFH-DTWKUNHWSA-N	0	0	196.250	0.662	10	30		ACEERN
C[C@@H](O)CC(=O)N1CC(C)(C#N)C1	1181343882	761499357	/nfs/dbraw/zinc/49/93/57/761499357.db2.gz	SKOLIZHBGZAIQR-SSDOTTSWSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@@H](O)CC(=O)N1CCCC[C@H]1C#N	1181349869	761499631	/nfs/dbraw/zinc/49/96/31/761499631.db2.gz	JNPXKBWLRUGMFH-BDAKNGLRSA-N	0	0	196.250	0.662	10	30		ACEERN
C[C@@H](O)CC(=O)N1CCCC[C@@H]1C#N	1181349872	761500144	/nfs/dbraw/zinc/50/01/44/761500144.db2.gz	JNPXKBWLRUGMFH-RKDXNWHRSA-N	0	0	196.250	0.662	10	30		ACEERN
C[C@H](O)CC(=O)NC1(C#N)CCC1	1181347042	761500697	/nfs/dbraw/zinc/50/06/97/761500697.db2.gz	ORVARGUYFGTYPS-ZETCQYMHSA-N	0	0	182.223	0.320	10	30		ACEERN
C[C@@H](O)CC(=O)N1CCC[C@@H](C#N)C1	1181349262	761501089	/nfs/dbraw/zinc/50/10/89/761501089.db2.gz	FQIGAVKIDABVQY-BDAKNGLRSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CC(=O)N1CCCC[C@H]1C#N	1181349871	761501103	/nfs/dbraw/zinc/50/11/03/761501103.db2.gz	JNPXKBWLRUGMFH-IUCAKERBSA-N	0	0	196.250	0.662	10	30		ACEERN
C[C@H](O)CC(=O)N1CC(C)(C#N)C1	1181343883	761501251	/nfs/dbraw/zinc/50/12/51/761501251.db2.gz	SKOLIZHBGZAIQR-ZETCQYMHSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@@H](O)CC(=O)NC1(C#N)CCC1	1181347041	761501514	/nfs/dbraw/zinc/50/15/14/761501514.db2.gz	ORVARGUYFGTYPS-SSDOTTSWSA-N	0	0	182.223	0.320	10	30		ACEERN
C[C@@H](O)CC(=O)N1CCC[C@H](C#N)C1	1181349265	761501899	/nfs/dbraw/zinc/50/18/99/761501899.db2.gz	FQIGAVKIDABVQY-RKDXNWHRSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CC(=O)N(C)[C@H](C)C#N	1181352658	761502789	/nfs/dbraw/zinc/50/27/89/761502789.db2.gz	LNUFYZFXHOIKPE-RQJHMYQMSA-N	0	0	170.212	0.128	10	30		ACEERN
C#CCCCNC(=O)C[C@H](C)O	1181355181	761503039	/nfs/dbraw/zinc/50/30/39/761503039.db2.gz	XRQFITVEVWUSKE-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
CC[C@H](CC#N)NC(=O)C[C@H](C)O	1181354645	761503109	/nfs/dbraw/zinc/50/31/09/761503109.db2.gz	BAZXMPVGWBUPBS-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C[C@@H](C)O	1181352655	761503181	/nfs/dbraw/zinc/50/31/81/761503181.db2.gz	LNUFYZFXHOIKPE-NKWVEPMBSA-N	0	0	170.212	0.128	10	30		ACEERN
C=C(C)CNC(=O)C[C@H](C)O	1181353033	761503601	/nfs/dbraw/zinc/50/36/01/761503601.db2.gz	KHDAGMUYTQIPDK-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C[C@H](O)CC(=O)N(C)[C@@H](C)C#N	1181352651	761503616	/nfs/dbraw/zinc/50/36/16/761503616.db2.gz	LNUFYZFXHOIKPE-BQBZGAKWSA-N	0	0	170.212	0.128	10	30		ACEERN
C=CCCCNC(=O)C[C@H](C)O	1181358415	761504053	/nfs/dbraw/zinc/50/40/53/761504053.db2.gz	WUMKHHYMXSEGKK-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C#CCCCC(=O)NCC(OC)OC	1181370309	761504240	/nfs/dbraw/zinc/50/42/40/761504240.db2.gz	GRTRDVWDDRFSMQ-UHFFFAOYSA-N	0	0	199.250	0.525	10	30		ACEERN
C[C@@H](O)CC(=O)NCCCCC#N	1181356002	761504270	/nfs/dbraw/zinc/50/42/70/761504270.db2.gz	IQPAKZYZEDBGPQ-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C#CC1CCN(C(=O)C[C@H](C)O)CC1	1181350517	761504518	/nfs/dbraw/zinc/50/45/18/761504518.db2.gz	OSFDVZUZABKZOA-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCCCNC(=O)C[C@@H](C)O	1181355180	761504973	/nfs/dbraw/zinc/50/49/73/761504973.db2.gz	XRQFITVEVWUSKE-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
CC[C@H](CC#N)NC(=O)C[C@@H](C)O	1181354644	761505267	/nfs/dbraw/zinc/50/52/67/761505267.db2.gz	BAZXMPVGWBUPBS-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
C[C@@H](O)CC(=O)N(C)[C@H](C)C#N	1181352657	761505704	/nfs/dbraw/zinc/50/57/04/761505704.db2.gz	LNUFYZFXHOIKPE-RNFRBKRXSA-N	0	0	170.212	0.128	10	30		ACEERN
C[C@H](O)CC(=O)NCCCCC#N	1181356003	761506309	/nfs/dbraw/zinc/50/63/09/761506309.db2.gz	IQPAKZYZEDBGPQ-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C=CCCCNC(=O)C[C@@H](C)O	1181358414	761506474	/nfs/dbraw/zinc/50/64/74/761506474.db2.gz	WUMKHHYMXSEGKK-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=C(C)CNC(=O)C[C@@H](C)O	1181353032	761506654	/nfs/dbraw/zinc/50/66/54/761506654.db2.gz	KHDAGMUYTQIPDK-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
CO[C@H](C)C(=O)NCC1(C#N)CCC1	1181458868	761507364	/nfs/dbraw/zinc/50/73/64/761507364.db2.gz	IBWSVTYRRUVEBL-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)[C@H](C)CC#N	1181716400	761520846	/nfs/dbraw/zinc/52/08/46/761520846.db2.gz	MSLKKXFRPZLSEN-BDAKNGLRSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)[C@@H](C)CC#N	1181716401	761524071	/nfs/dbraw/zinc/52/40/71/761524071.db2.gz	MSLKKXFRPZLSEN-IUCAKERBSA-N	0	0	198.266	0.669	10	30		ACEERN
C#CCNC(=O)C1CC2(COC2)C1	1181615886	761522064	/nfs/dbraw/zinc/52/20/64/761522064.db2.gz	ZTBIALJCYIYUBA-UHFFFAOYSA-N	0	0	179.219	0.162	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CC2(COC2)C1	1181616679	761522897	/nfs/dbraw/zinc/52/28/97/761522897.db2.gz	LAXOQFINKKXPNQ-QMMMGPOBSA-N	0	0	193.246	0.551	10	30		ACEERN
CN(CC#N)C(=O)C1CC2(COC2)C1	1181613439	761524048	/nfs/dbraw/zinc/52/40/48/761524048.db2.gz	LTUDGQOBYUOFSD-UHFFFAOYSA-N	0	0	194.234	0.395	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CC2(COC2)C1	1181616678	761524654	/nfs/dbraw/zinc/52/46/54/761524654.db2.gz	LAXOQFINKKXPNQ-MRVPVSSYSA-N	0	0	193.246	0.551	10	30		ACEERN
CC(C)c1nnc(CCC(=O)NO)o1	1182281931	761532138	/nfs/dbraw/zinc/53/21/38/761532138.db2.gz	XETOCSGEPRHLNS-UHFFFAOYSA-N	0	0	199.210	0.631	10	30		ACEERN
Cc1cccc(C(=O)C(=O)NO)c1	1182281550	761533136	/nfs/dbraw/zinc/53/31/36/761533136.db2.gz	PVKOOKCOLXWZNB-UHFFFAOYSA-N	0	0	179.175	0.683	10	30		ACEERN
CCCn1cc(C(=O)NO)c(C)n1	1182280446	761533568	/nfs/dbraw/zinc/53/35/68/761533568.db2.gz	ANQVCWFDEDGRGM-UHFFFAOYSA-N	0	0	183.211	0.721	10	30		ACEERN
Cn1cc(Cl)c(C(=O)NO)n1	1182282027	761533976	/nfs/dbraw/zinc/53/39/76/761533976.db2.gz	ZGTWBVZKERJETQ-UHFFFAOYSA-N	0	0	175.575	0.193	10	30		ACEERN
Cc1cc([N+](=O)[O-])cc(C(=O)NO)n1	1182281567	761534191	/nfs/dbraw/zinc/53/41/91/761534191.db2.gz	QSBUXMOPOFPETI-UHFFFAOYSA-N	0	0	197.150	0.417	10	30		ACEERN
O=C(NO)c1ncc(Cl)cn1	1182281613	761534224	/nfs/dbraw/zinc/53/42/24/761534224.db2.gz	SMLQXVGGEKVSHU-UHFFFAOYSA-N	0	0	173.559	0.249	10	30		ACEERN
O=C(Cc1cccnc1Cl)NO	1182281569	761534704	/nfs/dbraw/zinc/53/47/04/761534704.db2.gz	QTYUBWKGOKKJFQ-UHFFFAOYSA-N	0	0	186.598	0.783	10	30		ACEERN
CNc1ccc(C(=O)NO)cc1F	1182280548	761534763	/nfs/dbraw/zinc/53/47/63/761534763.db2.gz	FXXSPGCYSOJEIJ-UHFFFAOYSA-N	0	0	184.170	0.986	10	30		ACEERN
O=C(NO)c1cnc2[nH]ccc2c1	1182280767	761534824	/nfs/dbraw/zinc/53/48/24/761534824.db2.gz	GEYBXTSHLZZCBQ-UHFFFAOYSA-N	0	0	177.163	0.634	10	30		ACEERN
COc1ccc(CC(=O)NO)cc1O	1182280806	761535127	/nfs/dbraw/zinc/53/51/27/761535127.db2.gz	GVURYHUQIBADIQ-UHFFFAOYSA-N	0	0	197.190	0.449	10	30		ACEERN
C#CC(C)(C)C(=O)NCC1OCCO1	1182638646	761536133	/nfs/dbraw/zinc/53/61/33/761536133.db2.gz	DYYRMQNBVVTHTF-UHFFFAOYSA-N	0	0	197.234	0.135	10	30		ACEERN
C#CC(C)(C)C(=O)N[C@@H]1C[C@H]1F	1182638823	761536295	/nfs/dbraw/zinc/53/62/95/761536295.db2.gz	MKAOYXVTIHOYQV-RNFRBKRXSA-N	0	0	169.199	0.872	10	30		ACEERN
C#C[C@H](C)NC(=O)CC(F)F	1182967451	761538389	/nfs/dbraw/zinc/53/83/89/761538389.db2.gz	XPEQMLJNICHCJL-YFKPBYRVSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CCNC(=O)CC(F)F	1182966769	761539644	/nfs/dbraw/zinc/53/96/44/761539644.db2.gz	WKDBVNZMEDCAQQ-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC(F)F	1182967450	761540484	/nfs/dbraw/zinc/54/04/84/761540484.db2.gz	XPEQMLJNICHCJL-RXMQYKEDSA-N	0	0	161.151	0.780	10	30		ACEERN
CN(CC#N)C(=O)CC(F)F	1182964800	761541404	/nfs/dbraw/zinc/54/14/04/761541404.db2.gz	FSFGGNBKXXUURE-UHFFFAOYSA-N	0	0	162.139	0.624	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CC(F)F	1182967412	761542057	/nfs/dbraw/zinc/54/20/57/761542057.db2.gz	WICCZUVXLZJPCR-YFKPBYRVSA-N	0	0	179.166	0.305	10	30		ACEERN
COCC#CC(=O)NOCC(C)C	1183057021	761546955	/nfs/dbraw/zinc/54/69/55/761546955.db2.gz	DTZFHQKKOCYJQQ-UHFFFAOYSA-N	0	0	185.223	0.340	10	30		ACEERN
C#CC(=O)Nc1n[nH]c(C)c1C#N	1183359066	761549777	/nfs/dbraw/zinc/54/97/77/761549777.db2.gz	MGWIAMKPLMVICJ-UHFFFAOYSA-N	0	0	174.163	0.162	10	30		ACEERN
C#CCN(C)Cc1cncn1CC	1184115256	761553121	/nfs/dbraw/zinc/55/31/21/761553121.db2.gz	AUQAOVXYZKMGFB-UHFFFAOYSA-N	0	0	177.251	0.968	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@]12CCCOC2	1183737381	761553644	/nfs/dbraw/zinc/55/36/44/761553644.db2.gz	RTTJPBGEOFBGGH-GXSJLCMTSA-N	0	0	193.246	0.553	10	30		ACEERN
C#CCN(C)Cc1c(C)cnn1C	1184115750	761554674	/nfs/dbraw/zinc/55/46/74/761554674.db2.gz	MRMZHHDADNZRAO-UHFFFAOYSA-N	0	0	177.251	0.794	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@]12CCCOC2	1183737388	761555045	/nfs/dbraw/zinc/55/50/45/761555045.db2.gz	RTTJPBGEOFBGGH-KOLCDFICSA-N	0	0	193.246	0.553	10	30		ACEERN
C#CC(=O)NOc1cccc(C#N)c1	1184117958	761555433	/nfs/dbraw/zinc/55/54/33/761555433.db2.gz	RECQQEYFCAECAQ-UHFFFAOYSA-N	0	0	186.170	0.601	10	30		ACEERN
C#CC(=O)Nc1csc(C(N)=O)c1	1184090878	761555900	/nfs/dbraw/zinc/55/59/00/761555900.db2.gz	LLSYEBUBAOHGME-UHFFFAOYSA-N	0	0	194.215	0.419	10	30		ACEERN
C#CC(=O)NC/C=C\c1cccnc1	1183609629	761556139	/nfs/dbraw/zinc/55/61/39/761556139.db2.gz	CZEPVIOWAWDZLG-XQRVVYSFSA-N	0	0	186.214	0.844	10	30		ACEERN
C#CC(=O)N1Cc2ccc(O)cc2C1	1184023284	761556722	/nfs/dbraw/zinc/55/67/22/761556722.db2.gz	PGDUYHSVXNNSRE-UHFFFAOYSA-N	0	0	187.198	0.868	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@]12CCCOC2	1183737390	761557764	/nfs/dbraw/zinc/55/77/64/761557764.db2.gz	RTTJPBGEOFBGGH-ONGXEEELSA-N	0	0	193.246	0.553	10	30		ACEERN
C#CC(=O)NC/C=C/c1cccnc1	1183609620	761557961	/nfs/dbraw/zinc/55/79/61/761557961.db2.gz	CZEPVIOWAWDZLG-GQCTYLIASA-N	0	0	186.214	0.844	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@]12CCCOC2	1183737389	761558173	/nfs/dbraw/zinc/55/81/73/761558173.db2.gz	RTTJPBGEOFBGGH-MWLCHTKSSA-N	0	0	193.246	0.553	10	30		ACEERN
N#Cc1ncc(N2CCCC2)nc1C#N	1184579630	761561801	/nfs/dbraw/zinc/56/18/01/761561801.db2.gz	CCCYAPWFWYEYQS-UHFFFAOYSA-N	0	0	199.217	0.820	10	30		ACEERN
C#CC(=O)NC1([C@@H]2CCCO2)CCC1	1184470298	761562486	/nfs/dbraw/zinc/56/24/86/761562486.db2.gz	IKBJWSUHFOFRLL-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
N#Cc1ncc(NC2CC2)nc1C#N	1184572901	761562875	/nfs/dbraw/zinc/56/28/75/761562875.db2.gz	ZMZKDJIPTRQHEQ-UHFFFAOYSA-N	0	0	185.190	0.794	10	30		ACEERN
C#CCNC(=O)CC(=O)C(F)(F)F	1184466009	761564504	/nfs/dbraw/zinc/56/45/04/761564504.db2.gz	BVDDNBRIJLFHDB-UHFFFAOYSA-N	0	0	193.124	0.257	10	30		ACEERN
C#CC(=O)NC1([C@H]2CCCO2)CCC1	1184470297	761565513	/nfs/dbraw/zinc/56/55/13/761565513.db2.gz	IKBJWSUHFOFRLL-SECBINFHSA-N	0	0	193.246	0.838	10	30		ACEERN
C[C@]1(O)CCN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1186974153	761570446	/nfs/dbraw/zinc/57/04/46/761570446.db2.gz	BLZXDQOTYSHBJI-MRTMQBJTSA-N	0	0	194.234	0.129	10	30		ACEERN
CO[C@@H](C)CNC(=O)[C@@H]1C[C@@H]1C#N	1186984954	761570678	/nfs/dbraw/zinc/57/06/78/761570678.db2.gz	INEDQQDHTQSROY-XLPZGREQSA-N	0	0	182.223	0.297	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1186977950	761570825	/nfs/dbraw/zinc/57/08/25/761570825.db2.gz	ZKFNVBUIBUQCTB-BWZBUEFSSA-N	0	0	177.207	0.517	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1C[C@@H]1C#N	1186977674	761570842	/nfs/dbraw/zinc/57/08/42/761570842.db2.gz	RXKPNJRBZGAOOS-RNFRBKRXSA-N	0	0	163.180	0.128	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC=CC1	1186970794	761570999	/nfs/dbraw/zinc/57/09/99/761570999.db2.gz	MGWDBKRXLQBTGP-HTQZYQBOSA-N	0	0	162.192	0.544	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC(F)(F)F	1186971721	761571145	/nfs/dbraw/zinc/57/11/45/761571145.db2.gz	XILYTBNJPZYILJ-RFZPGFLSSA-N	0	0	192.140	0.825	10	30		ACEERN
C[C@@]1(O)CCN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1186974154	761571656	/nfs/dbraw/zinc/57/16/56/761571656.db2.gz	BLZXDQOTYSHBJI-NQMVMOMDSA-N	0	0	194.234	0.129	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H]1CCOC1	1186981751	761571968	/nfs/dbraw/zinc/57/19/68/761571968.db2.gz	JPUUICHQTDOBJF-IWSPIJDZSA-N	0	0	194.234	0.299	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1C[C@@H]1C#N	1186982467	761572307	/nfs/dbraw/zinc/57/23/07/761572307.db2.gz	PKOJJBNHYVXYLB-RKDXNWHRSA-N	0	0	176.219	0.676	10	30		ACEERN
C=C=CCNc1cnc(C#N)c(C#N)n1	1186571622	761572479	/nfs/dbraw/zinc/57/24/79/761572479.db2.gz	NKRRMSQKLHMYDT-UHFFFAOYSA-N	0	0	197.201	0.973	10	30		ACEERN
Cc1nonc1NC(=O)[C@@H]1C[C@@H]1C#N	1186969418	761572618	/nfs/dbraw/zinc/57/26/18/761572618.db2.gz	FDVDQXHHJIPFSB-PHDIDXHHSA-N	0	0	192.178	0.476	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cnoc1	1186970438	761572633	/nfs/dbraw/zinc/57/26/33/761572633.db2.gz	ZGSNIRYGSUUHPV-IYSWYEEDSA-N	0	0	177.163	0.773	10	30		ACEERN
Cn1ccc(NC(=O)[C@@H]2C[C@@H]2C#N)n1	1186971570	761572859	/nfs/dbraw/zinc/57/28/59/761572859.db2.gz	USESRSNUUXYXHP-RNFRBKRXSA-N	0	0	190.206	0.518	10	30		ACEERN
Cn1ccnc1NC(=O)[C@@H]1C[C@@H]1C#N	1186970262	761572828	/nfs/dbraw/zinc/57/28/28/761572828.db2.gz	GXZHGIQYCIYMKE-RNFRBKRXSA-N	0	0	190.206	0.518	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC(F)F	1186970322	761573081	/nfs/dbraw/zinc/57/30/81/761573081.db2.gz	IDFSKEXEKRMROZ-RFZPGFLSSA-N	0	0	174.150	0.527	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@@H]1CCOC1	1186981747	761573315	/nfs/dbraw/zinc/57/33/15/761573315.db2.gz	JPUUICHQTDOBJF-DJLDLDEBSA-N	0	0	194.234	0.299	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cccnn1	1186970397	761573392	/nfs/dbraw/zinc/57/33/92/761573392.db2.gz	JDEJKWOWTKHUBP-RNFRBKRXSA-N	0	0	188.190	0.575	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1ccnnc1	1186970231	761573429	/nfs/dbraw/zinc/57/34/29/761573429.db2.gz	WDXDYCZAHHYSLA-HTRCEHHLSA-N	0	0	188.190	0.575	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cc[nH]n1	1186971164	761573494	/nfs/dbraw/zinc/57/34/94/761573494.db2.gz	PYLKXNVLULWNRG-PHDIDXHHSA-N	0	0	176.179	0.508	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCc1c[nH]cn1	1186971210	761573514	/nfs/dbraw/zinc/57/35/14/761573514.db2.gz	RERXJIPJNILFKO-HTRCEHHLSA-N	0	0	190.206	0.186	10	30		ACEERN
CC(C)OCCNC(=O)[C@@H]1C[C@@H]1C#N	1186971113	761573473	/nfs/dbraw/zinc/57/34/73/761573473.db2.gz	PHTPBHKYXYMMPK-RKDXNWHRSA-N	0	0	196.250	0.687	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCCCO1	1186970855	761573558	/nfs/dbraw/zinc/57/35/58/761573558.db2.gz	NWFPXFUYDZRRNC-HTQZYQBOSA-N	0	0	180.207	0.700	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1186977951	761573814	/nfs/dbraw/zinc/57/38/14/761573814.db2.gz	ZKFNVBUIBUQCTB-XLPZGREQSA-N	0	0	177.207	0.517	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1(C#N)CCC1	1186969866	761573866	/nfs/dbraw/zinc/57/38/66/761573866.db2.gz	CIWBZCRBKLTIRB-HTQZYQBOSA-N	0	0	189.218	0.709	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1C[C@H]2C[C@H]2C1	1186976163	761574037	/nfs/dbraw/zinc/57/40/37/761574037.db2.gz	VRACAVASEVCKLZ-LURQLKTLSA-N	0	0	176.219	0.624	10	30		ACEERN
CN(C)C(=O)[C@@H]1C[C@@H]1C#N	1186970754	761574086	/nfs/dbraw/zinc/57/40/86/761574086.db2.gz	LZMGBELVZUGLSH-PHDIDXHHSA-N	0	0	138.170	0.234	10	30		ACEERN
CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1186970826	761574266	/nfs/dbraw/zinc/57/42/66/761574266.db2.gz	MQDZYFSEUGAYOK-RNFRBKRXSA-N	0	0	152.197	0.624	10	30		ACEERN
COCCNC(=O)N1CC(CC#N)C1	1186495813	761574362	/nfs/dbraw/zinc/57/43/62/761574362.db2.gz	WQLNPXOMSAKASZ-UHFFFAOYSA-N	0	0	197.238	0.188	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H]1C[C@@H](O)C1	1186984835	761574455	/nfs/dbraw/zinc/57/44/55/761574455.db2.gz	HNGLIEWLWREOKK-LURQLKTLSA-N	0	0	194.234	0.033	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCc1cc[nH]n1	1186982825	761574665	/nfs/dbraw/zinc/57/46/65/761574665.db2.gz	XPOBGJYYHQXAAG-HTRCEHHLSA-N	0	0	190.206	0.186	10	30		ACEERN
CC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1C#N	1186988169	761575327	/nfs/dbraw/zinc/57/53/27/761575327.db2.gz	YOMFXFWRLSROHL-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
COCC#CC(=O)Nc1nccn1C	1187121438	761575352	/nfs/dbraw/zinc/57/53/52/761575352.db2.gz	AJNQXNGOYNGHTQ-UHFFFAOYSA-N	0	0	193.206	0.008	10	30		ACEERN
COCC#CC(=O)N1CCCCO1	1187121490	761575666	/nfs/dbraw/zinc/57/56/66/761575666.db2.gz	BLJFPZQLSOKDSU-UHFFFAOYSA-N	0	0	183.207	0.190	10	30		ACEERN
CC[C@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C#N	1186987867	761575725	/nfs/dbraw/zinc/57/57/25/761575725.db2.gz	WKRAYQAJYJHRGP-IWSPIJDZSA-N	0	0	191.234	0.955	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1ncc[nH]1	1187735989	761577727	/nfs/dbraw/zinc/57/77/27/761577727.db2.gz	BXSMQWWMXFCEFW-ZCFIWIBFSA-N	0	0	178.195	0.394	10	30		ACEERN
C#CCNC(=O)C1(C(=O)C2CC2)CC1	1187652998	761579486	/nfs/dbraw/zinc/57/94/86/761579486.db2.gz	JSRIEJJOZRKVKP-UHFFFAOYSA-N	0	0	191.230	0.495	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1ncc[nH]1	1187735988	761580382	/nfs/dbraw/zinc/58/03/82/761580382.db2.gz	BXSMQWWMXFCEFW-LURJTMIESA-N	0	0	178.195	0.394	10	30		ACEERN
CC#CCn1cncc(F)c1=O	1189358851	761588388	/nfs/dbraw/zinc/58/83/88/761588388.db2.gz	UACAOQAIOUVMCA-UHFFFAOYSA-N	0	0	166.155	0.406	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccc(CO)o1	1189160321	761589155	/nfs/dbraw/zinc/58/91/55/761589155.db2.gz	KJJUODZJWCYGCM-SSDOTTSWSA-N	0	0	193.202	0.523	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccc(CO)o1	1189160322	761590355	/nfs/dbraw/zinc/59/03/55/761590355.db2.gz	KJJUODZJWCYGCM-ZETCQYMHSA-N	0	0	193.202	0.523	10	30		ACEERN
CN1CC[C@@H](SCCC#N)C1=O	1189496073	761590490	/nfs/dbraw/zinc/59/04/90/761590490.db2.gz	VMFAMEVAFBKVEP-SSDOTTSWSA-N	0	0	184.264	0.864	10	30		ACEERN
C=CCN1CC[C@H](n2ccnn2)C1=O	1189313124	761590717	/nfs/dbraw/zinc/59/07/17/761590717.db2.gz	TUIYKWWVYWMLPV-QMMMGPOBSA-N	0	0	192.222	0.238	10	30		ACEERN
C#CCNC(=O)c1ccc(CO)o1	1189159559	761590823	/nfs/dbraw/zinc/59/08/23/761590823.db2.gz	ZJRPKQPKOJBNFP-UHFFFAOYSA-N	0	0	179.175	0.135	10	30		ACEERN
C=CCN1CC[C@@H](n2ccnn2)C1=O	1189313123	761591038	/nfs/dbraw/zinc/59/10/38/761591038.db2.gz	TUIYKWWVYWMLPV-MRVPVSSYSA-N	0	0	192.222	0.238	10	30		ACEERN
CN1CC[C@H](SCCC#N)C1=O	1189496074	761591214	/nfs/dbraw/zinc/59/12/14/761591214.db2.gz	VMFAMEVAFBKVEP-ZETCQYMHSA-N	0	0	184.264	0.864	10	30		ACEERN
N#CCOc1ccc(F)cc1C(N)=O	1189729395	761592107	/nfs/dbraw/zinc/59/21/07/761592107.db2.gz	SVCKACZRVPXGON-UHFFFAOYSA-N	0	0	194.165	0.827	10	30		ACEERN
C=C(C)[C@@H](CO)SCC(N)=O	1189538571	761592208	/nfs/dbraw/zinc/59/22/08/761592208.db2.gz	SZUDQKCJHPQEDX-ZCFIWIBFSA-N	0	0	175.253	0.142	10	30		ACEERN
C=C(C)[C@H](CO)SCC(N)=O	1189538527	761592313	/nfs/dbraw/zinc/59/23/13/761592313.db2.gz	SZUDQKCJHPQEDX-LURJTMIESA-N	0	0	175.253	0.142	10	30		ACEERN
C=CCn1ccc(N)c([N+](=O)[O-])c1=O	1189721515	761594130	/nfs/dbraw/zinc/59/41/30/761594130.db2.gz	PJUQLTBFJRFHGE-UHFFFAOYSA-N	0	0	195.178	0.525	10	30		ACEERN
N#CCS(=O)(=O)C(F)F	1190088434	761594751	/nfs/dbraw/zinc/59/47/51/761594751.db2.gz	HGXCWRYSQUKQDH-UHFFFAOYSA-N	0	0	155.125	0.147	10	30		ACEERN
C=CCCn1cnc(C#N)cc1=O	1189601765	761596857	/nfs/dbraw/zinc/59/68/57/761596857.db2.gz	RXZBTQVBUPAIFX-UHFFFAOYSA-N	0	0	175.191	0.691	10	30		ACEERN
CN(CCC#N)CCNC(=O)C1CC1	1191390306	761598002	/nfs/dbraw/zinc/59/80/02/761598002.db2.gz	KLUOCGWHCFHXAK-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CC(C)(O)[C@@H](O)CN(CC#N)C1CC1	1190689856	761599504	/nfs/dbraw/zinc/59/95/04/761599504.db2.gz	BRVDONNLEKGITB-VIFPVBQESA-N	0	0	198.266	0.106	10	30		ACEERN
CC(C)(O)[C@H](O)CN(CC#N)C1CC1	1190689854	761602220	/nfs/dbraw/zinc/60/22/20/761602220.db2.gz	BRVDONNLEKGITB-SECBINFHSA-N	0	0	198.266	0.106	10	30		ACEERN
C=C(C)CNC(=O)c1cn[nH]c(=O)c1	1191578239	761607093	/nfs/dbraw/zinc/60/70/93/761607093.db2.gz	VPPVBZGONZADOZ-UHFFFAOYSA-N	0	0	193.206	0.488	10	30		ACEERN
N#Cc1ccc(C(=O)N[C@@H]2C[C@H]2F)o1	1192683332	761613295	/nfs/dbraw/zinc/61/32/95/761613295.db2.gz	ICLMNQKCDLMVCD-RNFRBKRXSA-N	0	0	194.165	0.991	10	30		ACEERN
N#Cc1ccncc1C(=O)N1CC=CC1	1192962614	761618109	/nfs/dbraw/zinc/61/81/09/761618109.db2.gz	MGAILHAXENFQNB-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
CC[C@](C)(O)CN1CC(O)(CC#N)C1	1193714898	761626557	/nfs/dbraw/zinc/62/65/57/761626557.db2.gz	RNLCEBJZJXTUDI-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
C#CCNC(=O)c1cnc(F)cc1C	1193632950	761628638	/nfs/dbraw/zinc/62/86/38/761628638.db2.gz	FGNSGKLHJWQAGK-UHFFFAOYSA-N	0	0	192.193	0.892	10	30		ACEERN
C=CCOCCN1CC(O)(CC#N)C1	1193713922	761628650	/nfs/dbraw/zinc/62/86/50/761628650.db2.gz	KPLYWQCGFJPBPM-UHFFFAOYSA-N	0	0	196.250	0.149	10	30		ACEERN
CC[C@@](C)(O)CN1CC(O)(CC#N)C1	1193714893	761629367	/nfs/dbraw/zinc/62/93/67/761629367.db2.gz	RNLCEBJZJXTUDI-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
C#CCNC(=O)c1ccc(C)[nH]1	1193910545	761646773	/nfs/dbraw/zinc/64/67/73/761646773.db2.gz	DPJQHCHLUPGPHH-UHFFFAOYSA-N	0	0	162.192	0.686	10	30		ACEERN
C=CCOC(=O)N1CC(=O)NC[C@H]1C	1194310341	761661471	/nfs/dbraw/zinc/66/14/71/761661471.db2.gz	UGDBBGIOXDZOFX-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C=CCOC(=O)NCC1(O)CC1	1194283342	761661491	/nfs/dbraw/zinc/66/14/91/761661491.db2.gz	VIPZCNYUJNJDQW-UHFFFAOYSA-N	0	0	171.196	0.424	10	30		ACEERN
C=CCOC(=O)N1C[C@@H]2C[C@H]1CO2	1194304774	761663357	/nfs/dbraw/zinc/66/33/57/761663357.db2.gz	RFMSVKPUUUWCNJ-YUMQZZPRSA-N	0	0	183.207	0.782	10	30		ACEERN
C=CCOC(=O)NC[C@H]1CNC(=O)C1	1194334403	761666462	/nfs/dbraw/zinc/66/64/62/761666462.db2.gz	KDAXFXFSEWVKQK-SSDOTTSWSA-N	0	0	198.222	0.035	10	30		ACEERN
C=CCOC(=O)NC[C@@H]1CNC(=O)C1	1194334404	761666626	/nfs/dbraw/zinc/66/66/26/761666626.db2.gz	KDAXFXFSEWVKQK-ZETCQYMHSA-N	0	0	198.222	0.035	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCNC(=O)C1	1194331185	761666873	/nfs/dbraw/zinc/66/68/73/761666873.db2.gz	UQVPYDQQKQHDIH-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCOC(=O)N[C@H]1CC[C@H](O)C1	1194329605	761666889	/nfs/dbraw/zinc/66/68/89/761666889.db2.gz	KNUNIJYTFWFETA-YUMQZZPRSA-N	0	0	185.223	0.812	10	30		ACEERN
C=CCOC(=O)N[C@H]1CCNC(=O)C1	1194331186	761667903	/nfs/dbraw/zinc/66/79/03/761667903.db2.gz	UQVPYDQQKQHDIH-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCOC(=O)N1CCO[C@@H]2C[C@@H]21	1194310909	761668152	/nfs/dbraw/zinc/66/81/52/761668152.db2.gz	DURGCMMMKHIJQA-JGVFFNPUSA-N	0	0	183.207	0.782	10	30		ACEERN
C=CCOC(=O)N[C@H]1CC[C@@H](O)C1	1194329604	761668214	/nfs/dbraw/zinc/66/82/14/761668214.db2.gz	KNUNIJYTFWFETA-JGVFFNPUSA-N	0	0	185.223	0.812	10	30		ACEERN
C=CCOC(=O)NC1=CCOC1=O	1194349410	761668281	/nfs/dbraw/zinc/66/82/81/761668281.db2.gz	NCBFEHYXCSQIKW-UHFFFAOYSA-N	0	0	183.163	0.339	10	30		ACEERN
C=CCOC(=O)NCC1OCCO1	1194334534	761669712	/nfs/dbraw/zinc/66/97/12/761669712.db2.gz	OBNOCZFRFBYOIO-UHFFFAOYSA-N	0	0	187.195	0.272	10	30		ACEERN
CC#CCN1NC(=O)C[C@@H]1C	1194962939	761681089	/nfs/dbraw/zinc/68/10/89/761681089.db2.gz	HHPHMJRKNPXOGH-ZETCQYMHSA-N	0	0	152.197	0.135	10	30		ACEERN
CC#CCN1NC(=O)C[C@H]1C	1194962927	761682235	/nfs/dbraw/zinc/68/22/35/761682235.db2.gz	HHPHMJRKNPXOGH-SSDOTTSWSA-N	0	0	152.197	0.135	10	30		ACEERN
C=CCOCCN1NC(=O)C[C@@H]1C	1194963807	761685013	/nfs/dbraw/zinc/68/50/13/761685013.db2.gz	LLHPWSFGMPBTPM-QMMMGPOBSA-N	0	0	184.239	0.314	10	30		ACEERN
CC[C@@H](CC#N)NCC#N	1194941451	761685180	/nfs/dbraw/zinc/68/51/80/761685180.db2.gz	HHRQNQLJOREPPU-ZETCQYMHSA-N	0	0	137.186	0.792	10	30		ACEERN
CC[C@H](CC#N)NCC#N	1194941446	761685903	/nfs/dbraw/zinc/68/59/03/761685903.db2.gz	HHRQNQLJOREPPU-SSDOTTSWSA-N	0	0	137.186	0.792	10	30		ACEERN
C=CCOCCN1NC(=O)C[C@H]1C	1194963803	761686212	/nfs/dbraw/zinc/68/62/12/761686212.db2.gz	LLHPWSFGMPBTPM-MRVPVSSYSA-N	0	0	184.239	0.314	10	30		ACEERN
CCNC(=S)N1CC(CC#N)C1	1195303153	761696957	/nfs/dbraw/zinc/69/69/57/761696957.db2.gz	HEFBTKMNEIAMGQ-UHFFFAOYSA-N	0	0	183.280	0.726	10	30		ACEERN
Cc1cnn(C)c1C(=O)N(C)CC#N	1195516280	761699178	/nfs/dbraw/zinc/69/91/78/761699178.db2.gz	OXPUFJSNXPUOFU-UHFFFAOYSA-N	0	0	192.222	0.324	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1c(C)cnn1C	1195522689	761699862	/nfs/dbraw/zinc/69/98/62/761699862.db2.gz	AOBLWZJCYYCJKO-MRVPVSSYSA-N	0	0	191.234	0.480	10	30		ACEERN
C#C[C@H](C)NC(=O)c1c(C)cnn1C	1195522690	761700187	/nfs/dbraw/zinc/70/01/87/761700187.db2.gz	AOBLWZJCYYCJKO-QMMMGPOBSA-N	0	0	191.234	0.480	10	30		ACEERN
C#CCC[N@@H+]1CC[C@H](c2nnn[n-]2)C1	1197298424	761707026	/nfs/dbraw/zinc/70/70/26/761707026.db2.gz	XRRIFYCLBCLVCS-QMMMGPOBSA-N	0	0	191.238	0.012	10	30		ACEERN
C#CCC[N@@H+]1CC[C@@H](c2nnn[n-]2)C1	1197298423	761708450	/nfs/dbraw/zinc/70/84/50/761708450.db2.gz	XRRIFYCLBCLVCS-MRVPVSSYSA-N	0	0	191.238	0.012	10	30		ACEERN
C=CS(=O)(=O)N1CC(CC#N)C1	1198567132	761714315	/nfs/dbraw/zinc/71/43/15/761714315.db2.gz	OSPPTJZTTJFQRK-UHFFFAOYSA-N	0	0	186.236	0.305	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)C=C	1198634805	761716814	/nfs/dbraw/zinc/71/68/14/761716814.db2.gz	QLZPHCSGLNGVRX-LURJTMIESA-N	0	0	159.210	0.071	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)C=C	1198634806	761717914	/nfs/dbraw/zinc/71/79/14/761717914.db2.gz	QLZPHCSGLNGVRX-ZCFIWIBFSA-N	0	0	159.210	0.071	10	30		ACEERN
C#CCNC(=O)c1nccn1C(C)C	1199415353	761724237	/nfs/dbraw/zinc/72/42/37/761724237.db2.gz	JAAHACDLHMQTND-UHFFFAOYSA-N	0	0	191.234	0.827	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC=CC2)[nH]1	1199677087	761728660	/nfs/dbraw/zinc/72/86/60/761728660.db2.gz	RDMLOYVGCCNTOF-UHFFFAOYSA-N	0	0	187.202	0.898	10	30		ACEERN
CNC(=S)N1CC(CC#N)C1	1200599900	761732968	/nfs/dbraw/zinc/73/29/68/761732968.db2.gz	PZTRGQCQYQUANR-UHFFFAOYSA-N	0	0	169.253	0.336	10	30		ACEERN
N#CCC1CN(C(=S)NC2CC2)C1	1200618909	761743077	/nfs/dbraw/zinc/74/30/77/761743077.db2.gz	CQQSTPZVLVFXRK-UHFFFAOYSA-N	0	0	195.291	0.869	10	30		ACEERN
C#CCNC(=O)c1cc2cccn2cn1	1201382361	761748979	/nfs/dbraw/zinc/74/89/79/761748979.db2.gz	RLIRHRDSCMINNX-UHFFFAOYSA-N	0	0	199.213	0.697	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](F)[C@H](F)C1	1202564604	761823999	/nfs/dbraw/zinc/82/39/99/761823999.db2.gz	IVZBBICEXPHTQF-RNFRBKRXSA-N	0	0	190.193	0.874	10	30		ACEERN
C=CCNC(=O)N1CC(CC#N)C1	1202558143	761824324	/nfs/dbraw/zinc/82/43/24/761824324.db2.gz	YUBLNKSLDVXUAP-UHFFFAOYSA-N	0	0	179.223	0.727	10	30		ACEERN
C=CCNC(=O)N1C[C@@H]2C[C@H]1CO2	1202566425	761824482	/nfs/dbraw/zinc/82/44/82/761824482.db2.gz	PTGCYEFHGKIGSV-YUMQZZPRSA-N	0	0	182.223	0.355	10	30		ACEERN
C=CCNC(=O)NCc1ncccn1	1202555611	761824672	/nfs/dbraw/zinc/82/46/72/761824672.db2.gz	FTZZGEVDLAJEAF-UHFFFAOYSA-N	0	0	192.222	0.462	10	30		ACEERN
C=CCNC(=O)Nc1ccnnc1	1202558765	761824933	/nfs/dbraw/zinc/82/49/33/761824933.db2.gz	KIOFZZXEOUOZQW-UHFFFAOYSA-N	0	0	178.195	0.784	10	30		ACEERN
C=CCNC(=O)Nc1ncn(C)n1	1202558523	761825042	/nfs/dbraw/zinc/82/50/42/761825042.db2.gz	YGZMQIXKCQNCTR-UHFFFAOYSA-N	0	0	181.199	0.123	10	30		ACEERN
C=CCNC(=O)N[C@H]1CC[C@H](O)C1	1202574179	761825517	/nfs/dbraw/zinc/82/55/17/761825517.db2.gz	HRUACCZKMGUHAP-YUMQZZPRSA-N	0	0	184.239	0.385	10	30		ACEERN
C=CCNC(=O)NCC1(CC)COC1	1202576287	761826556	/nfs/dbraw/zinc/82/65/56/761826556.db2.gz	OXAOQXDEAXVEKT-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C#CCN(CC#C)Cc1cc(C)n[nH]1	1203081069	761834731	/nfs/dbraw/zinc/83/47/31/761834731.db2.gz	JHKTZEFOFZZWKT-UHFFFAOYSA-N	0	0	187.246	0.787	10	30		ACEERN
C=CCN(C)Cc1cn[nH]n1	1203205964	761837025	/nfs/dbraw/zinc/83/70/25/761837025.db2.gz	KPUSNXNJPOVTPC-UHFFFAOYSA-N	0	0	152.201	0.423	10	30		ACEERN
N#CCC1CN(Cc2ncc[nH]2)C1	1203973600	761847233	/nfs/dbraw/zinc/84/72/33/761847233.db2.gz	DQQLJZNFDHSRFR-UHFFFAOYSA-N	0	0	176.223	0.755	10	30		ACEERN
C#C[C@@H](CCC)OCC(=O)OC	1204693637	761862486	/nfs/dbraw/zinc/86/24/86/761862486.db2.gz	NFXWXHPYZTVILI-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#C[C@H](CCC)OCC(=O)OC	1204693626	761863398	/nfs/dbraw/zinc/86/33/98/761863398.db2.gz	NFXWXHPYZTVILI-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#C[C@@H](OCC(=O)OC)C(C)C	1204701812	761864235	/nfs/dbraw/zinc/86/42/35/761864235.db2.gz	SMFUHWQIOSSESS-MRVPVSSYSA-N	0	0	170.208	0.834	10	30		ACEERN
C#C[C@H](OCC(=O)OC)C(C)C	1204701813	761865067	/nfs/dbraw/zinc/86/50/67/761865067.db2.gz	SMFUHWQIOSSESS-QMMMGPOBSA-N	0	0	170.208	0.834	10	30		ACEERN
C#CCO[C@@H]1CCCN(C(C)=O)C1	1205006567	761881582	/nfs/dbraw/zinc/88/15/82/761881582.db2.gz	MXHXYABXZQGDEL-SNVBAGLBSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCO[C@@H]1CCN(C(C)=O)C1	1205006845	761881722	/nfs/dbraw/zinc/88/17/22/761881722.db2.gz	XTTKUATVTYWXSS-SECBINFHSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCO[C@H]1CCCN(C(C)=O)C1	1205006566	761882050	/nfs/dbraw/zinc/88/20/50/761882050.db2.gz	MXHXYABXZQGDEL-JTQLQIEISA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCOC1CC2(COC2)C1	1205006612	761882061	/nfs/dbraw/zinc/88/20/61/761882061.db2.gz	OKFSEHGIDSCGAB-UHFFFAOYSA-N	0	0	152.193	0.815	10	30		ACEERN
C#CCO[C@@H]1CCN(CC#N)C1	1205011709	761883613	/nfs/dbraw/zinc/88/36/13/761883613.db2.gz	AEYKACCEGLHUQC-SECBINFHSA-N	0	0	164.208	0.234	10	30		ACEERN
C#CCO[C@H]1CCN(CC#N)C1	1205011714	761884089	/nfs/dbraw/zinc/88/40/89/761884089.db2.gz	AEYKACCEGLHUQC-VIFPVBQESA-N	0	0	164.208	0.234	10	30		ACEERN
C#CCO[C@H]1CCOC[C@H]1F	1205019328	761884782	/nfs/dbraw/zinc/88/47/82/761884782.db2.gz	SHEKSUBQVBVWKB-SFYZADRCSA-N	0	0	158.172	0.763	10	30		ACEERN
C#CCO[C@@H]1CCOC[C@H]1F	1205019326	761884842	/nfs/dbraw/zinc/88/48/42/761884842.db2.gz	SHEKSUBQVBVWKB-HTQZYQBOSA-N	0	0	158.172	0.763	10	30		ACEERN
C#CCO[C@H]1CCOC[C@@H]1F	1205019329	761885333	/nfs/dbraw/zinc/88/53/33/761885333.db2.gz	SHEKSUBQVBVWKB-YUMQZZPRSA-N	0	0	158.172	0.763	10	30		ACEERN
C#CCO[C@@H]1CCOC[C@@H]1F	1205019327	761885920	/nfs/dbraw/zinc/88/59/20/761885920.db2.gz	SHEKSUBQVBVWKB-JGVFFNPUSA-N	0	0	158.172	0.763	10	30		ACEERN
C=C[C@@H](C)NC(=O)Nc1ncn(C)n1	1205750678	761983347	/nfs/dbraw/zinc/98/33/47/761983347.db2.gz	MWFCPTHXDYXRJO-ZCFIWIBFSA-N	0	0	195.226	0.511	10	30		ACEERN
C#C[C@@H](CC)OC[C@H](C)O	1205775996	761983442	/nfs/dbraw/zinc/98/34/42/761983442.db2.gz	AVPHZCYVNXLKDX-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
C=C[C@H](C)NC(=O)Nc1ncn(C)n1	1205750677	761985394	/nfs/dbraw/zinc/98/53/94/761985394.db2.gz	MWFCPTHXDYXRJO-LURJTMIESA-N	0	0	195.226	0.511	10	30		ACEERN
C#C[C@H](CC)OC[C@H](C)O	1205775993	761985459	/nfs/dbraw/zinc/98/54/59/761985459.db2.gz	AVPHZCYVNXLKDX-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@@H](CC)OC[C@@H](C)O	1205775994	761987372	/nfs/dbraw/zinc/98/73/72/761987372.db2.gz	AVPHZCYVNXLKDX-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@H](CC)OC[C@@H](C)O	1205775990	761987831	/nfs/dbraw/zinc/98/78/31/761987831.db2.gz	AVPHZCYVNXLKDX-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CCN(C)Cc1cc(C)nn1C	1205910901	762016596	/nfs/dbraw/zinc/01/65/96/762016596.db2.gz	LLHSGOXBJNYPLZ-UHFFFAOYSA-N	0	0	177.251	0.794	10	30		ACEERN
C#CCN(C)C(=O)Nc1ccnnc1	1206055034	762046666	/nfs/dbraw/zinc/04/66/66/762046666.db2.gz	FCZYCLHJGLKYAE-UHFFFAOYSA-N	0	0	190.206	0.574	10	30		ACEERN
C=C1CN(C(=O)Nc2ccnnc2)C1	1206056117	762048622	/nfs/dbraw/zinc/04/86/22/762048622.db2.gz	OPPGLQSUOKMTBK-UHFFFAOYSA-N	0	0	190.206	0.880	10	30		ACEERN
C#CC[C@@H](NC[C@@H](C)OC)C(=O)OC	1206232234	762065270	/nfs/dbraw/zinc/06/52/70/762065270.db2.gz	HGILGVSZYVSNRK-RKDXNWHRSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@H](NC[C@H](C)OC)C(=O)OC	1206232233	762066232	/nfs/dbraw/zinc/06/62/32/762066232.db2.gz	HGILGVSZYVSNRK-IUCAKERBSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@@H](NC[C@H](C)OC)C(=O)OC	1206232232	762067851	/nfs/dbraw/zinc/06/78/51/762067851.db2.gz	HGILGVSZYVSNRK-DTWKUNHWSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@H](NC[C@@H](C)OC)C(=O)OC	1206232231	762068924	/nfs/dbraw/zinc/06/89/24/762068924.db2.gz	HGILGVSZYVSNRK-BDAKNGLRSA-N	0	0	199.250	0.176	10	30		ACEERN
COC(CN1CC(CC#N)C1)OC	1207248279	762132637	/nfs/dbraw/zinc/13/26/37/762132637.db2.gz	JIWOKVBIIXKTMV-UHFFFAOYSA-N	0	0	184.239	0.451	10	30		ACEERN
CCOC(=O)CN1CC(CC#N)C1	1207409699	762147306	/nfs/dbraw/zinc/14/73/06/762147306.db2.gz	CXZVOQFSLVXWRZ-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCN(C)Cc1cc(COC)on1	1207711441	762158467	/nfs/dbraw/zinc/15/84/67/762158467.db2.gz	GKIYBGDAKVVJGY-UHFFFAOYSA-N	0	0	194.234	0.886	10	30		ACEERN
C#CCN(C)Cc1cnnn1CC	1207712263	762166407	/nfs/dbraw/zinc/16/64/07/762166407.db2.gz	YHKJEOJTLATCOX-UHFFFAOYSA-N	0	0	178.239	0.363	10	30		ACEERN
C#CCCOC(=O)NC	1208163075	762217656	/nfs/dbraw/zinc/21/76/56/762217656.db2.gz	SRLDKSSCDDBALM-UHFFFAOYSA-N	0	0	127.143	0.366	10	30		ACEERN
C#CCNC(=O)Nc1ccc[n+]([O-])c1	1209496760	762318422	/nfs/dbraw/zinc/31/84/22/762318422.db2.gz	LOOVACPUUABQRG-UHFFFAOYSA-N	0	0	191.190	0.075	10	30		ACEERN
C#C[C@H](C)OCCN1CCOCC1	1210207884	762335128	/nfs/dbraw/zinc/33/51/28/762335128.db2.gz	OZKVRGGPLAXSNW-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@@H](C)OCCN1CCOCC1	1210207893	762335490	/nfs/dbraw/zinc/33/54/90/762335490.db2.gz	OZKVRGGPLAXSNW-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H]2CCCO2)C1	1211025041	762356922	/nfs/dbraw/zinc/35/69/22/762356922.db2.gz	IYSFKIOBVJLGNQ-VIFPVBQESA-N	0	0	196.250	0.747	10	30		ACEERN
C=C1CN(C(=O)NC[C@H]2CCCO2)C1	1211025039	762359575	/nfs/dbraw/zinc/35/95/75/762359575.db2.gz	IYSFKIOBVJLGNQ-SECBINFHSA-N	0	0	196.250	0.747	10	30		ACEERN
C=C1CN(C(=O)Nc2cccnn2)C1	1215855697	762376449	/nfs/dbraw/zinc/37/64/49/762376449.db2.gz	BUPYREADPRAHLG-UHFFFAOYSA-N	0	0	190.206	0.880	10	30		ACEERN
C#CCNC(=O)Nc1cnsn1	1217519219	763881584	/nfs/dbraw/zinc/88/15/84/763881584.db2.gz	TYZDGOQFDNAYJT-UHFFFAOYSA-N	0	0	182.208	0.293	10	30		ACEERN
C#C[C@H](CC)OCCO	1217862934	763899250	/nfs/dbraw/zinc/89/92/50/763899250.db2.gz	VLYNHFMKRUFEQK-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C#C[C@H](CC)OCCCO	1217863502	763901480	/nfs/dbraw/zinc/90/14/80/763901480.db2.gz	ZIRRGUXDKHISJJ-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
C#C[C@@H](CC)OCCO	1217862936	763901574	/nfs/dbraw/zinc/90/15/74/763901574.db2.gz	VLYNHFMKRUFEQK-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C#C[C@@H](CC)OCCCO	1217863505	763901899	/nfs/dbraw/zinc/90/18/99/763901899.db2.gz	ZIRRGUXDKHISJJ-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CC#CCOC[C@H]1C[C@@H](O)C1	1217921144	763929132	/nfs/dbraw/zinc/92/91/32/763929132.db2.gz	SNRAEXQGSGXSLE-DTORHVGOSA-N	0	0	154.209	0.797	10	30		ACEERN
C#C[C@@H](OCCO)C(C)C	1217928866	763932913	/nfs/dbraw/zinc/93/29/13/763932913.db2.gz	QRTWDFXZLPQUQA-MRVPVSSYSA-N	0	0	142.198	0.653	10	30		ACEERN
C#C[C@H](OCCO)C(C)C	1217928890	763934796	/nfs/dbraw/zinc/93/47/96/763934796.db2.gz	QRTWDFXZLPQUQA-QMMMGPOBSA-N	0	0	142.198	0.653	10	30		ACEERN
CC#CCOC[C@H]1C[C@H](O)C1	1217922646	763934995	/nfs/dbraw/zinc/93/49/95/763934995.db2.gz	SNRAEXQGSGXSLE-KYZUINATSA-N	0	0	154.209	0.797	10	30		ACEERN
CC#CCNC(=O)Nc1ncccn1	1219337748	763983059	/nfs/dbraw/zinc/98/30/59/763983059.db2.gz	MFCNVCRRTLBJMW-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
C=CCONC(=O)Nc1ccnnc1	1219048500	763985856	/nfs/dbraw/zinc/98/58/56/763985856.db2.gz	UFDFYTDBRNHXBZ-UHFFFAOYSA-N	0	0	194.194	0.716	10	30		ACEERN
C#CCNC(=O)[C@@H]([NH3+])CC1CCC1	1219879358	763997406	/nfs/dbraw/zinc/99/74/06/763997406.db2.gz	DVIUPGAEQILOMN-VIFPVBQESA-N	0	0	180.251	0.253	10	30		ACEERN
C#CCNC(=O)N1CCC[C@@H](O)CC1	1221156226	764031914	/nfs/dbraw/zinc/03/19/14/764031914.db2.gz	ZIOTVDXDMXPNTH-SECBINFHSA-N	0	0	196.250	0.176	10	30		ACEERN
C=C1CN(C(=O)NC2CCOCC2)C1	1221209246	764033205	/nfs/dbraw/zinc/03/32/05/764033205.db2.gz	OBSFNYPQOAIGAJ-UHFFFAOYSA-N	0	0	196.250	0.747	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCCCCCO	1221285276	764034277	/nfs/dbraw/zinc/03/42/77/764034277.db2.gz	IAFBYUNUCLQFQR-RKDXNWHRSA-N	0	0	196.250	0.425	10	30		ACEERN
C#CCNC(=O)N1CCC[C@H](O)CC1	1221156227	764034833	/nfs/dbraw/zinc/03/48/33/764034833.db2.gz	ZIOTVDXDMXPNTH-VIFPVBQESA-N	0	0	196.250	0.176	10	30		ACEERN
C#C[C@H](C)OCCn1ccnc1	1222134160	764037455	/nfs/dbraw/zinc/03/74/55/764037455.db2.gz	AQTOEJHKYVEJEV-VIFPVBQESA-N	0	0	164.208	0.921	10	30		ACEERN
C#C[C@@H](C)OCCn1ccnc1	1222134153	764039235	/nfs/dbraw/zinc/03/92/35/764039235.db2.gz	AQTOEJHKYVEJEV-SECBINFHSA-N	0	0	164.208	0.921	10	30		ACEERN
C#C[C@@H](C)OCCS(C)(=O)=O	1222383955	764053083	/nfs/dbraw/zinc/05/30/83/764053083.db2.gz	GCVQEJKNIUZGJA-SSDOTTSWSA-N	0	0	176.237	0.069	10	30		ACEERN
C#C[C@H](C)OCCS(C)(=O)=O	1222383956	764054109	/nfs/dbraw/zinc/05/41/09/764054109.db2.gz	GCVQEJKNIUZGJA-ZETCQYMHSA-N	0	0	176.237	0.069	10	30		ACEERN
N#Cc1ccc(COC2COC2)nc1	1222979631	764119615	/nfs/dbraw/zinc/11/96/15/764119615.db2.gz	YHIBBINDEFWKGY-UHFFFAOYSA-N	0	0	190.202	0.869	10	30		ACEERN
N#Cc1cccc(COC2COC2)n1	1223060502	764145278	/nfs/dbraw/zinc/14/52/78/764145278.db2.gz	UDEHZUNTZUCNID-UHFFFAOYSA-N	0	0	190.202	0.869	10	30		ACEERN
C=C(C)C[N@H+](C)CCc1nnn[n-]1	95129565	1423387052	/nfs/dbraw/zinc/38/70/52/1423387052.db2.gz	PTWPVXNSINRIJM-UHFFFAOYSA-N	0	0	181.243	0.250	10	30		ACEERN
C=CCCOC(=O)C[C@@H](C)O	1224340569	764194879	/nfs/dbraw/zinc/19/48/79/764194879.db2.gz	DRZLJKQIQKWGJM-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
CO[C@H](C)COCC#N	1224377875	764198872	/nfs/dbraw/zinc/19/88/72/764198872.db2.gz	BGYIBSXFAXDFSY-ZCFIWIBFSA-N	0	0	129.159	0.561	10	30		ACEERN
N#CCOC1CC2(COC2)C1	1224378926	764199521	/nfs/dbraw/zinc/19/95/21/764199521.db2.gz	OHURQLHIQNVTMY-UHFFFAOYSA-N	0	0	153.181	0.706	10	30		ACEERN
C#C[C@H](CC)OCC#N	1224377927	764199532	/nfs/dbraw/zinc/19/95/32/764199532.db2.gz	CLQUOOQDYHKBLJ-SSDOTTSWSA-N	0	0	123.155	0.938	10	30		ACEERN
C[N@@H+]1CCC[C@H](OCC#N)C1	1224379642	764200194	/nfs/dbraw/zinc/20/01/94/764200194.db2.gz	ZRWMRUTYOKIWNT-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C#C[C@@H](CC)OCC#N	1224377932	764200840	/nfs/dbraw/zinc/20/08/40/764200840.db2.gz	CLQUOOQDYHKBLJ-ZETCQYMHSA-N	0	0	123.155	0.938	10	30		ACEERN
C[N@@H+]1CCC[C@@H](OCC#N)C1	1224379641	764200935	/nfs/dbraw/zinc/20/09/35/764200935.db2.gz	ZRWMRUTYOKIWNT-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
N#CCO[C@H]1CCOC[C@@H]1F	1224384921	764204188	/nfs/dbraw/zinc/20/41/88/764204188.db2.gz	FGFMCXJAURYUMR-BQBZGAKWSA-N	0	0	159.160	0.654	10	30		ACEERN
N#CCO[C@@H]1CCOC[C@@H]1F	1224384922	764204573	/nfs/dbraw/zinc/20/45/73/764204573.db2.gz	FGFMCXJAURYUMR-NKWVEPMBSA-N	0	0	159.160	0.654	10	30		ACEERN
N#CCO[C@@H]1CCOC[C@H]1F	1224384923	764205417	/nfs/dbraw/zinc/20/54/17/764205417.db2.gz	FGFMCXJAURYUMR-RNFRBKRXSA-N	0	0	159.160	0.654	10	30		ACEERN
N#CCO[C@H]1CCOC[C@H]1F	1224384924	764205758	/nfs/dbraw/zinc/20/57/58/764205758.db2.gz	FGFMCXJAURYUMR-RQJHMYQMSA-N	0	0	159.160	0.654	10	30		ACEERN
C#C[C@H](C)OC/C=C/C(=O)OC	1224494706	764215867	/nfs/dbraw/zinc/21/58/67/764215867.db2.gz	URZODHZRMUYGPX-GJIOHYHPSA-N	0	0	168.192	0.754	10	30		ACEERN
C#C[C@@H](C)OC/C=C/C(=O)OC	1224493115	764217757	/nfs/dbraw/zinc/21/77/57/764217757.db2.gz	URZODHZRMUYGPX-HQZHTGGTSA-N	0	0	168.192	0.754	10	30		ACEERN
C=C[C@@H](OCCF)C(=O)OC	1224671977	764242507	/nfs/dbraw/zinc/24/25/07/764242507.db2.gz	OFAYEIBIEZAMAK-ZCFIWIBFSA-N	0	0	162.160	0.700	10	30		ACEERN
C=C[C@H](OCCF)C(=O)OC	1224671976	764244085	/nfs/dbraw/zinc/24/40/85/764244085.db2.gz	OFAYEIBIEZAMAK-LURJTMIESA-N	0	0	162.160	0.700	10	30		ACEERN
C#C[C@@H](C)OCCF	1224673181	764244922	/nfs/dbraw/zinc/24/49/22/764244922.db2.gz	ZTVVTDKYSWXVQQ-ZCFIWIBFSA-N	0	0	116.135	0.994	10	30		ACEERN
C#C[C@H](C)OCCF	1224675818	764246259	/nfs/dbraw/zinc/24/62/59/764246259.db2.gz	ZTVVTDKYSWXVQQ-LURJTMIESA-N	0	0	116.135	0.994	10	30		ACEERN
C=CCC[C@@H](C)[NH2+]Cc1nnn[n-]1	131987770	1423549237	/nfs/dbraw/zinc/54/92/37/1423549237.db2.gz	RXLXXIUQGKXAFH-SSDOTTSWSA-N	0	0	181.243	0.644	10	30		ACEERN
CC[C@@H](NC(C)=[NH2+])c1nnn[n-]1	307402176	1423549672	/nfs/dbraw/zinc/54/96/72/1423549672.db2.gz	BQPAYUOAQQFQDE-RXMQYKEDSA-N	0	0	168.204	0.028	10	30		ACEERN
N#CCCNC(=O)NC1CSC1	1227412434	764425383	/nfs/dbraw/zinc/42/53/83/764425383.db2.gz	CZUFYCYJHIOIJY-UHFFFAOYSA-N	0	0	185.252	0.315	10	30		ACEERN
N#CCCNC(=O)NC(CF)CF	1227407616	764425586	/nfs/dbraw/zinc/42/55/86/764425586.db2.gz	YRBJGRBMAOVGBA-UHFFFAOYSA-N	0	0	191.181	0.507	10	30		ACEERN
C=CC[N@@H+](C)C[C@H](C)c1nnn[n-]1	95246107	1423634835	/nfs/dbraw/zinc/63/48/35/1423634835.db2.gz	KIXILOAMBMKVMP-ZETCQYMHSA-N	0	0	181.243	0.421	10	30		ACEERN
C=CCONC(=O)N(C)[C@@H](C)CO	1228428839	764474134	/nfs/dbraw/zinc/47/41/34/764474134.db2.gz	IJFKTHZBTZUADR-ZETCQYMHSA-N	0	0	188.227	0.126	10	30		ACEERN
C#CCN(C)C(=O)NOCC=C	1228437773	764474343	/nfs/dbraw/zinc/47/43/43/764474343.db2.gz	RJPRVSHVKVZMIH-UHFFFAOYSA-N	0	0	168.196	0.379	10	30		ACEERN
C=CCONC(=O)N(C)CCCO	1228428948	764475384	/nfs/dbraw/zinc/47/53/84/764475384.db2.gz	KYIPROIGHJGXKV-UHFFFAOYSA-N	0	0	188.227	0.128	10	30		ACEERN
C=CCONC(=O)N[C@@H]1[C@H]2COC[C@H]21	1228429970	764475606	/nfs/dbraw/zinc/47/56/06/764475606.db2.gz	YFGKYDOOXJJLAW-JIGDXULJSA-N	0	0	198.222	0.048	10	30		ACEERN
C=C1CN(C(=O)NCC[C@@H](C)OC)C1	1228626821	764484558	/nfs/dbraw/zinc/48/45/58/764484558.db2.gz	OACKCMPIDGIGRM-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=C1CN(C(=O)NCC[C@H](C)OC)C1	1228626822	764485542	/nfs/dbraw/zinc/48/55/42/764485542.db2.gz	OACKCMPIDGIGRM-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
N#CCCCNC(=O)NOCC1CC1	1229043814	764493193	/nfs/dbraw/zinc/49/31/93/764493193.db2.gz	RZXFECZEPLGKGD-UHFFFAOYSA-N	0	0	197.238	0.931	10	30		ACEERN
C=CCNC(=O)NCc1cnc(C)o1	1229894681	764507319	/nfs/dbraw/zinc/50/73/19/764507319.db2.gz	WHVTUPMPXPTBPL-UHFFFAOYSA-N	0	0	195.222	0.968	10	30		ACEERN
CO[C@H](C)COc1nnccc1C#N	1229604651	764509365	/nfs/dbraw/zinc/50/93/65/764509365.db2.gz	TWAHEIGGHYZACX-SSDOTTSWSA-N	0	0	193.206	0.762	10	30		ACEERN
CON(C)C(=O)NCC1(C#N)CCC1	1230204790	764513215	/nfs/dbraw/zinc/51/32/15/764513215.db2.gz	FUEYPGLWBSAZFF-UHFFFAOYSA-N	0	0	197.238	0.883	10	30		ACEERN
N#Cc1cccc(CN2CC(=O)C2)n1	1232924871	764555905	/nfs/dbraw/zinc/55/59/05/764555905.db2.gz	ZALUXGGWQDQFDU-UHFFFAOYSA-N	0	0	187.202	0.338	10	30		ACEERN
N#Cc1cccc(CN2CC(O)C2)n1	1232921635	764556284	/nfs/dbraw/zinc/55/62/84/764556284.db2.gz	BGMDGINCWHZZKT-UHFFFAOYSA-N	0	0	189.218	0.130	10	30		ACEERN
CN(CC#N)Cc1cccc(C#N)n1	1232924595	764559936	/nfs/dbraw/zinc/55/99/36/764559936.db2.gz	MKRZFYGIJRLCCH-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2C[C@H]2C)C1	1233936405	764569364	/nfs/dbraw/zinc/56/93/64/764569364.db2.gz	JIYPZTSPEDHKSH-HTQZYQBOSA-N	0	0	166.224	0.976	10	30		ACEERN
N#CCCCNC(=O)N[C@H]1C[C@@H](O)C1	1234041410	764572894	/nfs/dbraw/zinc/57/28/94/764572894.db2.gz	BICWREVJLOJSEW-OCAPTIKFSA-N	0	0	197.238	0.113	10	30		ACEERN
CC#CCN(C)C(=O)NOCC	1234542281	764575819	/nfs/dbraw/zinc/57/58/19/764575819.db2.gz	HREKPKBZAMKSOG-UHFFFAOYSA-N	0	0	170.212	0.603	10	30		ACEERN
C=C1CN(C(=O)NCCC#CC)C1	1234493704	764577340	/nfs/dbraw/zinc/57/73/40/764577340.db2.gz	MZOZABXNGQFISO-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
Cc1ncn(C)c1CN1CC(C#N)C1	1235539846	764601347	/nfs/dbraw/zinc/60/13/47/764601347.db2.gz	DHTUFVWOZSEMEA-UHFFFAOYSA-N	0	0	190.250	0.684	10	30		ACEERN
Cc1ncn(C)c1CN(C)CC#N	1235551844	764602354	/nfs/dbraw/zinc/60/23/54/764602354.db2.gz	FYIDVIZOFQYSQN-UHFFFAOYSA-N	0	0	178.239	0.684	10	30		ACEERN
C#CCN(C)Cc1c(C)ncn1C	1235552820	764603209	/nfs/dbraw/zinc/60/32/09/764603209.db2.gz	JXQUNBCZFHJGQO-UHFFFAOYSA-N	0	0	177.251	0.794	10	30		ACEERN
C#C[C@H]1CCCN(Cc2nc[nH]n2)C1	1237602171	764684251	/nfs/dbraw/zinc/68/42/51/764684251.db2.gz	PMIPOAGXFBHWRZ-VIFPVBQESA-N	0	0	190.250	0.650	10	30		ACEERN
C#C[C@@H]1CCCN(Cc2nc[nH]n2)C1	1237602170	764687661	/nfs/dbraw/zinc/68/76/61/764687661.db2.gz	PMIPOAGXFBHWRZ-SECBINFHSA-N	0	0	190.250	0.650	10	30		ACEERN
N#CCC1CN(Cc2nc[nH]n2)C1	1237602207	764691137	/nfs/dbraw/zinc/69/11/37/764691137.db2.gz	MVDQZSOKSMXFEB-UHFFFAOYSA-N	0	0	177.211	0.150	10	30		ACEERN
C[C@]1(C#N)CCN(Cc2nc[nH]n2)C1	1237612107	764696057	/nfs/dbraw/zinc/69/60/57/764696057.db2.gz	RTPITJHHQINCIH-SECBINFHSA-N	0	0	191.238	0.540	10	30		ACEERN
C[C@@]1(C#N)CCN(Cc2nc[nH]n2)C1	1237612109	764699606	/nfs/dbraw/zinc/69/96/06/764699606.db2.gz	RTPITJHHQINCIH-VIFPVBQESA-N	0	0	191.238	0.540	10	30		ACEERN
Cc1ncncc1CN1CC(C#N)C1	1238164130	764724137	/nfs/dbraw/zinc/72/41/37/764724137.db2.gz	KVXOAUMVFQFTSP-UHFFFAOYSA-N	0	0	188.234	0.740	10	30		ACEERN
C#CCN(C)Cc1cncnc1C	1238170428	764726928	/nfs/dbraw/zinc/72/69/28/764726928.db2.gz	MOHABHCKVNHJEU-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
Cc1ncncc1CN(C)CC#N	1238170366	764727054	/nfs/dbraw/zinc/72/70/54/764727054.db2.gz	LQGUYWCIFHMJDH-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
Nc1nnn(/N=C/c2ccccc2)n1	8648301	1424055323	/nfs/dbraw/zinc/05/53/23/1424055323.db2.gz	ZBJGXBGGJVNUOU-UXBLZVDNSA-N	0	0	188.194	0.138	10	30		ACEERN
C=CCC[C@H](C)[NH2+]Cc1nnn[n-]1	131987568	1424138680	/nfs/dbraw/zinc/13/86/80/1424138680.db2.gz	RXLXXIUQGKXAFH-ZETCQYMHSA-N	0	0	181.243	0.644	10	30		ACEERN
C#CCCN(C)[C@H](C)c1nn[n-]n1	95137738	1424225113	/nfs/dbraw/zinc/22/51/13/1424225113.db2.gz	XFUWOACEVZWYGG-SSDOTTSWSA-N	0	0	179.227	0.216	10	30		ACEERN
CC[C@@H](NC(=O)NCCC#N)[C@H](C)O	1246619561	765307369	/nfs/dbraw/zinc/30/73/69/765307369.db2.gz	NXCHJTMAVOLOEV-JGVFFNPUSA-N	0	0	199.254	0.359	10	30		ACEERN
CC[C@H](NC(=O)NCCC#N)[C@@H](C)O	1246619562	765309047	/nfs/dbraw/zinc/30/90/47/765309047.db2.gz	NXCHJTMAVOLOEV-SFYZADRCSA-N	0	0	199.254	0.359	10	30		ACEERN
CC[C@@H](NC(=O)NCCC#N)[C@@H](C)O	1246619560	765310953	/nfs/dbraw/zinc/31/09/53/765310953.db2.gz	NXCHJTMAVOLOEV-HTQZYQBOSA-N	0	0	199.254	0.359	10	30		ACEERN
CC[C@H](NC(=O)NCCC#N)[C@H](C)O	1246619563	765312079	/nfs/dbraw/zinc/31/20/79/765312079.db2.gz	NXCHJTMAVOLOEV-YUMQZZPRSA-N	0	0	199.254	0.359	10	30		ACEERN
CC(C)ONC(=O)NCCC#N	1246667885	765314399	/nfs/dbraw/zinc/31/43/99/765314399.db2.gz	YJERWEUDAZJOBJ-UHFFFAOYSA-N	0	0	171.200	0.539	10	30		ACEERN
C=C1CN(C(=O)NCCC#N)C1	1246668056	765314532	/nfs/dbraw/zinc/31/45/32/765314532.db2.gz	ZWBRKUYJSFOJBX-UHFFFAOYSA-N	0	0	165.196	0.481	10	30		ACEERN
Cc1nonc1CN1CC(CC#N)C1	1248856576	765353327	/nfs/dbraw/zinc/35/33/27/765353327.db2.gz	FJDJJJQCKFWYRF-UHFFFAOYSA-N	0	0	192.222	0.724	10	30		ACEERN
C#CCc1cc(C)nn1C	1249946210	765397186	/nfs/dbraw/zinc/39/71/86/765397186.db2.gz	NUPWBIGQECEKSX-UHFFFAOYSA-N	0	0	134.182	0.904	10	30		ACEERN
C#CCc1cnc2ccnn2c1	1249947246	765397200	/nfs/dbraw/zinc/39/72/00/765397200.db2.gz	AXAFMROQBMVOOC-UHFFFAOYSA-N	0	0	157.176	0.905	10	30		ACEERN
C#CCc1cnn(C)c1C	1249946090	765397442	/nfs/dbraw/zinc/39/74/42/765397442.db2.gz	HFGHQVNURWKCJG-UHFFFAOYSA-N	0	0	134.182	0.904	10	30		ACEERN
C#CCc1cn(C)nc1C	1249946280	765397961	/nfs/dbraw/zinc/39/79/61/765397961.db2.gz	RVQRIPPDNAYCQN-UHFFFAOYSA-N	0	0	134.182	0.904	10	30		ACEERN
C#CCc1cnn(C)c1	1249946233	765398722	/nfs/dbraw/zinc/39/87/22/765398722.db2.gz	PCQIPKHNQIBHOT-UHFFFAOYSA-N	0	0	120.155	0.596	10	30		ACEERN
C#CCc1cncnc1	1249946066	765399156	/nfs/dbraw/zinc/39/91/56/765399156.db2.gz	FSBRQPPGIGHKGK-UHFFFAOYSA-N	0	0	118.139	0.652	10	30		ACEERN
C#CCc1ccn(C)n1	1249949119	765404607	/nfs/dbraw/zinc/40/46/07/765404607.db2.gz	BSMMTKGVSNWAJZ-UHFFFAOYSA-N	0	0	120.155	0.596	10	30		ACEERN
C=CC[N@@H+](C)C[C@@H](C)c1nnn[n-]1	95246108	1424500409	/nfs/dbraw/zinc/50/04/09/1424500409.db2.gz	KIXILOAMBMKVMP-SSDOTTSWSA-N	0	0	181.243	0.421	10	30		ACEERN
CC[C@H](NC(C)=[NH2+])c1nnn[n-]1	307402185	1424885290	/nfs/dbraw/zinc/88/52/90/1424885290.db2.gz	BQPAYUOAQQFQDE-YFKPBYRVSA-N	0	0	168.204	0.028	10	30		ACEERN
CNC(=O)Cc1ccc(C#N)nc1	1250110720	766924637	/nfs/dbraw/zinc/92/46/37/766924637.db2.gz	ICZMAIWJEIZOQT-UHFFFAOYSA-N	0	0	175.191	0.242	10	30		ACEERN
C=CCONC(=O)NCCF	1251135306	767080874	/nfs/dbraw/zinc/08/08/74/767080874.db2.gz	NUOJWPOJUJULMQ-UHFFFAOYSA-N	0	0	162.164	0.373	10	30		ACEERN
C=CCONC(=O)N(C)C[C@@H](C)O	1251134732	767081250	/nfs/dbraw/zinc/08/12/50/767081250.db2.gz	IKGXLARTQPRFCJ-SSDOTTSWSA-N	0	0	188.227	0.126	10	30		ACEERN
C=C1CN(C(=O)NC[C@H](CC)OC)C1	1251657248	767081480	/nfs/dbraw/zinc/08/14/80/767081480.db2.gz	FWZQVMXPCNSTHH-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H](CC)OC)C1	1251657247	767082566	/nfs/dbraw/zinc/08/25/66/767082566.db2.gz	FWZQVMXPCNSTHH-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
CS(=O)(=O)Nc1cccc(C#N)n1	1252635148	767183379	/nfs/dbraw/zinc/18/33/79/767183379.db2.gz	JEBZPPCCOSZJNF-UHFFFAOYSA-N	0	0	197.219	0.325	10	30		ACEERN
CS(=O)(=O)NCC1(C#N)CCC1	1252741312	767190007	/nfs/dbraw/zinc/19/00/07/767190007.db2.gz	BBRWTEYVSCUOKQ-UHFFFAOYSA-N	0	0	188.252	0.229	10	30		ACEERN
COCc1nn(CCCC#N)c(=O)o1	1253227441	767206547	/nfs/dbraw/zinc/20/65/47/767206547.db2.gz	AKWPPYWXEGIUPM-UHFFFAOYSA-N	0	0	197.194	0.286	10	30		ACEERN
C=C[C@H](O)CNCc1cc(C)on1	1253566443	767222355	/nfs/dbraw/zinc/22/23/55/767222355.db2.gz	AHUWRDKYXMUGQA-VIFPVBQESA-N	0	0	182.223	0.620	10	30		ACEERN
C=C[C@@H](O)CNCC(F)F	1253564583	767218061	/nfs/dbraw/zinc/21/80/61/767218061.db2.gz	GGHSJWAOLOXDME-RXMQYKEDSA-N	0	0	151.156	0.388	10	30		ACEERN
C=C[C@@H](O)CNc1cn(C)cn1	1253564810	767219018	/nfs/dbraw/zinc/21/90/18/767219018.db2.gz	ILUORVQOIFVPND-SSDOTTSWSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@H](O)CNc1cn(C)cn1	1253564814	767219936	/nfs/dbraw/zinc/21/99/36/767219936.db2.gz	ILUORVQOIFVPND-ZETCQYMHSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@H](O)CN1CCC(F)(F)C1	1253566475	767220508	/nfs/dbraw/zinc/22/05/08/767220508.db2.gz	ATFTUZRKFNYNFX-ZETCQYMHSA-N	0	0	177.194	0.874	10	30		ACEERN
C=C[C@H](O)CNCC(F)F	1253564586	767220193	/nfs/dbraw/zinc/22/01/93/767220193.db2.gz	GGHSJWAOLOXDME-YFKPBYRVSA-N	0	0	151.156	0.388	10	30		ACEERN
C=C[C@@H](O)CN1CCC[C@H]1C#N	1253566496	767221682	/nfs/dbraw/zinc/22/16/82/767221682.db2.gz	BODWJMQWRDZANK-DTWKUNHWSA-N	0	0	166.224	0.521	10	30		ACEERN
C=C[C@H](O)CNc1cnn(C)c1C	1253564922	767221755	/nfs/dbraw/zinc/22/17/55/767221755.db2.gz	KBPROIMQAWVTOL-QMMMGPOBSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@H](O)CNc1cc(C)n(C)n1	1253565557	767221785	/nfs/dbraw/zinc/22/17/85/767221785.db2.gz	PHEKBCHTHWTYLC-QMMMGPOBSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@@H](O)CNCc1ncco1	1253566251	767222106	/nfs/dbraw/zinc/22/21/06/767222106.db2.gz	XFMJJOGUVZGLMY-SSDOTTSWSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@@H](O)CNc1cnn(C)c1	1253566060	767222273	/nfs/dbraw/zinc/22/22/73/767222273.db2.gz	WMJDLMDEXPLGLL-MRVPVSSYSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@@H](O)CNc1ccn(C)n1	1253565067	767222586	/nfs/dbraw/zinc/22/25/86/767222586.db2.gz	IRNPYSLQAXRBLY-SSDOTTSWSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@H](O)CN1CCC[C@H]1C#N	1253566497	767222610	/nfs/dbraw/zinc/22/26/10/767222610.db2.gz	BODWJMQWRDZANK-IUCAKERBSA-N	0	0	166.224	0.521	10	30		ACEERN
C=C[C@H](O)CNCc1ncco1	1253566261	767222989	/nfs/dbraw/zinc/22/29/89/767222989.db2.gz	XFMJJOGUVZGLMY-ZETCQYMHSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@H](O)CNc1ccn(C)n1	1253565068	767223093	/nfs/dbraw/zinc/22/30/93/767223093.db2.gz	IRNPYSLQAXRBLY-ZETCQYMHSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CCC(F)(F)C1	1253566474	767223131	/nfs/dbraw/zinc/22/31/31/767223131.db2.gz	ATFTUZRKFNYNFX-SSDOTTSWSA-N	0	0	177.194	0.874	10	30		ACEERN
C=C[C@@H](O)CNCc1cc(C)on1	1253566442	767223340	/nfs/dbraw/zinc/22/33/40/767223340.db2.gz	AHUWRDKYXMUGQA-SECBINFHSA-N	0	0	182.223	0.620	10	30		ACEERN
C=C[C@@H](O)CNc1cnn(C)c1C	1253564920	767223568	/nfs/dbraw/zinc/22/35/68/767223568.db2.gz	KBPROIMQAWVTOL-MRVPVSSYSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@H](O)CNc1cnn(C)c1	1253566061	767223622	/nfs/dbraw/zinc/22/36/22/767223622.db2.gz	WMJDLMDEXPLGLL-QMMMGPOBSA-N	0	0	167.212	0.379	10	30		ACEERN
C=C[C@@H](O)CNc1cc(C)n(C)n1	1253565556	767224241	/nfs/dbraw/zinc/22/42/41/767224241.db2.gz	PHEKBCHTHWTYLC-MRVPVSSYSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@@H](O)CN1CCCCO1	1253567608	767225107	/nfs/dbraw/zinc/22/51/07/767225107.db2.gz	PSGODBZTQCVWOL-MRVPVSSYSA-N	0	0	157.213	0.561	10	30		ACEERN
C=C[C@H](O)CNCC(C)(F)F	1253567778	767225146	/nfs/dbraw/zinc/22/51/46/767225146.db2.gz	SPHUKLNIJGCZKR-LURJTMIESA-N	0	0	165.183	0.778	10	30		ACEERN
C=C[C@H](O)CNCc1ncccn1	1253567675	767225196	/nfs/dbraw/zinc/22/51/96/767225196.db2.gz	QWBHFVISCCEECP-QMMMGPOBSA-N	0	0	179.223	0.113	10	30		ACEERN
C=C[C@H](O)CNc1cn(C)nc1C	1253567576	767225260	/nfs/dbraw/zinc/22/52/60/767225260.db2.gz	PCZHLENZKRNSBM-QMMMGPOBSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@@H](O)CN1CCCO1	1253566772	767225643	/nfs/dbraw/zinc/22/56/43/767225643.db2.gz	GIYLPCYZMXTJJE-SSDOTTSWSA-N	0	0	143.186	0.171	10	30		ACEERN
C=C[C@@H](O)CN1CC(F)(F)C1	1253567863	767225886	/nfs/dbraw/zinc/22/58/86/767225886.db2.gz	VNZRCZZXRKXWID-ZCFIWIBFSA-N	0	0	163.167	0.484	10	30		ACEERN
C=C[C@H](O)CN1CC(F)C1	1253566711	767225978	/nfs/dbraw/zinc/22/59/78/767225978.db2.gz	FOVCVTRJWSJYNJ-ZETCQYMHSA-N	0	0	145.177	0.187	10	30		ACEERN
C=C[C@H](O)CN1CC(F)(C2CC2)C1	1253567887	767225988	/nfs/dbraw/zinc/22/59/88/767225988.db2.gz	VYHZEVVPQQOUAY-VIFPVBQESA-N	0	0	185.242	0.967	10	30		ACEERN
C=C[C@H](O)CN1CC(C)(C#N)C1	1253567332	767226084	/nfs/dbraw/zinc/22/60/84/767226084.db2.gz	MUAIPFWJCHBTCV-QMMMGPOBSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@@H](O)CNc1cn(C)nc1C	1253567575	767226142	/nfs/dbraw/zinc/22/61/42/767226142.db2.gz	PCZHLENZKRNSBM-MRVPVSSYSA-N	0	0	181.239	0.687	10	30		ACEERN
C=C[C@@H](O)CN1CC(C)(OC)C1	1253567750	767226620	/nfs/dbraw/zinc/22/66/20/767226620.db2.gz	SDUPRNLIJKWDEZ-MRVPVSSYSA-N	0	0	171.240	0.254	10	30		ACEERN
C=C[C@@H](O)CN1CC(C)(C#N)C1	1253567331	767227058	/nfs/dbraw/zinc/22/70/58/767227058.db2.gz	MUAIPFWJCHBTCV-MRVPVSSYSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CC(F)(C2CC2)C1	1253567886	767227215	/nfs/dbraw/zinc/22/72/15/767227215.db2.gz	VYHZEVVPQQOUAY-SECBINFHSA-N	0	0	185.242	0.967	10	30		ACEERN
C=C[C@H](O)CN1CC(F)(F)C1	1253567862	767227256	/nfs/dbraw/zinc/22/72/56/767227256.db2.gz	VNZRCZZXRKXWID-LURJTMIESA-N	0	0	163.167	0.484	10	30		ACEERN
C=C[C@@H](O)CNCc1ncccn1	1253567673	767227329	/nfs/dbraw/zinc/22/73/29/767227329.db2.gz	QWBHFVISCCEECP-MRVPVSSYSA-N	0	0	179.223	0.113	10	30		ACEERN
C=C[C@H](O)CNCc1noc(C)n1	1253566886	767227532	/nfs/dbraw/zinc/22/75/32/767227532.db2.gz	HSLHBQXWXXFBBC-ZETCQYMHSA-N	0	0	183.211	0.015	10	30		ACEERN
C=C[C@H](O)CN1CCCO1	1253566773	767227959	/nfs/dbraw/zinc/22/79/59/767227959.db2.gz	GIYLPCYZMXTJJE-ZETCQYMHSA-N	0	0	143.186	0.171	10	30		ACEERN
C=C[C@@H](O)CNCC(C)(F)F	1253567779	767228125	/nfs/dbraw/zinc/22/81/25/767228125.db2.gz	SPHUKLNIJGCZKR-ZCFIWIBFSA-N	0	0	165.183	0.778	10	30		ACEERN
C=C[C@H](O)CN1CCCCO1	1253567609	767228324	/nfs/dbraw/zinc/22/83/24/767228324.db2.gz	PSGODBZTQCVWOL-QMMMGPOBSA-N	0	0	157.213	0.561	10	30		ACEERN
C=C[C@@H](O)CN(C)CCC#N	1253567371	767228723	/nfs/dbraw/zinc/22/87/23/767228723.db2.gz	NHZARIIMFFEEHZ-MRVPVSSYSA-N	0	0	154.213	0.379	10	30		ACEERN
C=C[C@@H](O)CNCc1noc(C)n1	1253566885	767229418	/nfs/dbraw/zinc/22/94/18/767229418.db2.gz	HSLHBQXWXXFBBC-SSDOTTSWSA-N	0	0	183.211	0.015	10	30		ACEERN
C=C[C@@H](O)CN1CC(F)C1	1253566699	767229613	/nfs/dbraw/zinc/22/96/13/767229613.db2.gz	FOVCVTRJWSJYNJ-SSDOTTSWSA-N	0	0	145.177	0.187	10	30		ACEERN
C=C[C@H](O)CN1CC(C)(OC)C1	1253567751	767229710	/nfs/dbraw/zinc/22/97/10/767229710.db2.gz	SDUPRNLIJKWDEZ-QMMMGPOBSA-N	0	0	171.240	0.254	10	30		ACEERN
C=C[C@H](O)CN(C)CCC#N	1253567372	767229882	/nfs/dbraw/zinc/22/98/82/767229882.db2.gz	NHZARIIMFFEEHZ-QMMMGPOBSA-N	0	0	154.213	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CCC(=O)C[C@H]1C	1253570789	767230102	/nfs/dbraw/zinc/23/01/02/767230102.db2.gz	BFYFZNQZCROEAM-RKDXNWHRSA-N	0	0	183.251	0.587	10	30		ACEERN
C=C[C@H](O)CN(C)CC(C)=O	1253570906	767230725	/nfs/dbraw/zinc/23/07/25/767230725.db2.gz	CUCOZHJNWSXSGD-QMMMGPOBSA-N	0	0	157.213	0.054	10	30		ACEERN
C=C[C@H](O)CN1CCC(=O)CC1	1253571108	767230812	/nfs/dbraw/zinc/23/08/12/767230812.db2.gz	DPUWKSGHNFVHRS-QMMMGPOBSA-N	0	0	169.224	0.198	10	30		ACEERN
C=C[C@@H](O)CN1CCC(=O)CC1	1253571086	767232373	/nfs/dbraw/zinc/23/23/73/767232373.db2.gz	DPUWKSGHNFVHRS-MRVPVSSYSA-N	0	0	169.224	0.198	10	30		ACEERN
C=C[C@@H](O)CN(C)CC(C)=O	1253570905	767232639	/nfs/dbraw/zinc/23/26/39/767232639.db2.gz	CUCOZHJNWSXSGD-MRVPVSSYSA-N	0	0	157.213	0.054	10	30		ACEERN
C=C[C@@H](O)CNc1cnn(CC)c1	1253568358	767232694	/nfs/dbraw/zinc/23/26/94/767232694.db2.gz	FNFLJXBJRGQJFJ-SECBINFHSA-N	0	0	181.239	0.862	10	30		ACEERN
C=C[C@H](O)CN1CCC(=O)C[C@H]1C	1253570775	767233133	/nfs/dbraw/zinc/23/31/33/767233133.db2.gz	BFYFZNQZCROEAM-BDAKNGLRSA-N	0	0	183.251	0.587	10	30		ACEERN
C=C[C@H](O)CN1Cc2cccnc2C1	1253568271	767233190	/nfs/dbraw/zinc/23/31/90/767233190.db2.gz	ZOJMZVZYDCBPBU-JTQLQIEISA-N	0	0	190.246	0.944	10	30		ACEERN
C=C[C@H](O)CN1CCC(=O)C[C@@H]1C	1253570788	767233372	/nfs/dbraw/zinc/23/33/72/767233372.db2.gz	BFYFZNQZCROEAM-IUCAKERBSA-N	0	0	183.251	0.587	10	30		ACEERN
C=C[C@@H](O)CN1CCC(=O)C[C@@H]1C	1253570786	767233557	/nfs/dbraw/zinc/23/35/57/767233557.db2.gz	BFYFZNQZCROEAM-DTWKUNHWSA-N	0	0	183.251	0.587	10	30		ACEERN
C=C[C@H](O)CNc1cnn(CC)c1	1253568359	767233605	/nfs/dbraw/zinc/23/36/05/767233605.db2.gz	FNFLJXBJRGQJFJ-VIFPVBQESA-N	0	0	181.239	0.862	10	30		ACEERN
C=C[C@@H](O)CN1Cc2cccnc2C1	1253568272	767234404	/nfs/dbraw/zinc/23/44/04/767234404.db2.gz	ZOJMZVZYDCBPBU-SNVBAGLBSA-N	0	0	190.246	0.944	10	30		ACEERN
C=C[C@H](O)CN1CC(C)(F)C1	1253572878	767235371	/nfs/dbraw/zinc/23/53/71/767235371.db2.gz	QJWRSMLBSFOQOV-ZETCQYMHSA-N	0	0	159.204	0.577	10	30		ACEERN
C=C[C@H](O)CN1C[C@H](F)[C@H](F)C1	1253574227	767235416	/nfs/dbraw/zinc/23/54/16/767235416.db2.gz	XNBPPZZFCDAZAB-BIIVOSGPSA-N	0	0	177.194	0.525	10	30		ACEERN
C=C[C@H](O)CNc1cn(CC)cn1	1253573541	767235826	/nfs/dbraw/zinc/23/58/26/767235826.db2.gz	IRBKAGWUOILSDA-QMMMGPOBSA-N	0	0	181.239	0.862	10	30		ACEERN
C=C[C@H](O)CN1CCC(=O)[C@H](C)C1	1253572642	767235909	/nfs/dbraw/zinc/23/59/09/767235909.db2.gz	PKPATRZCBXMRGY-BDAKNGLRSA-N	0	0	183.251	0.444	10	30		ACEERN
C=C[C@H](O)CN1CCC(=O)[C@@H](C)C1	1253572648	767235946	/nfs/dbraw/zinc/23/59/46/767235946.db2.gz	PKPATRZCBXMRGY-IUCAKERBSA-N	0	0	183.251	0.444	10	30		ACEERN
C=C[C@H](O)CN1C[C@@H](F)[C@H](F)C1	1253574230	767237018	/nfs/dbraw/zinc/23/70/18/767237018.db2.gz	XNBPPZZFCDAZAB-XLPZGREQSA-N	0	0	177.194	0.525	10	30		ACEERN
C=C[C@@H](O)CN1CC(C)(F)C1	1253572876	767237157	/nfs/dbraw/zinc/23/71/57/767237157.db2.gz	QJWRSMLBSFOQOV-SSDOTTSWSA-N	0	0	159.204	0.577	10	30		ACEERN
C=C[C@@H](O)CN1C[C@H](F)[C@H](F)C1	1253574229	767237202	/nfs/dbraw/zinc/23/72/02/767237202.db2.gz	XNBPPZZFCDAZAB-PRJMDXOYSA-N	0	0	177.194	0.525	10	30		ACEERN
C=C[C@H](O)CN1CC(OCC)C1	1253573132	767237475	/nfs/dbraw/zinc/23/74/75/767237475.db2.gz	RPAYJLPFPFRNOA-QMMMGPOBSA-N	0	0	171.240	0.254	10	30		ACEERN
C=C[C@@H](O)CN1CCC(=O)[C@H](C)C1	1253572649	767238146	/nfs/dbraw/zinc/23/81/46/767238146.db2.gz	PKPATRZCBXMRGY-RKDXNWHRSA-N	0	0	183.251	0.444	10	30		ACEERN
C=C[C@H](O)CN(C)CC(=O)OCC	1253577100	767240434	/nfs/dbraw/zinc/24/04/34/767240434.db2.gz	QZDZUGWNBIERAL-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@@H](O)CNc1cn(CC)cn1	1253573540	767239049	/nfs/dbraw/zinc/23/90/49/767239049.db2.gz	IRBKAGWUOILSDA-MRVPVSSYSA-N	0	0	181.239	0.862	10	30		ACEERN
C=C[C@H](O)CN1CCC[C@H](C#N)C1	1253583378	767246731	/nfs/dbraw/zinc/24/67/31/767246731.db2.gz	FVPQHSBACJUVQC-ZJUUUORDSA-N	0	0	180.251	0.769	10	30		ACEERN
C=C[C@@H](O)CN1CC(OCC)C1	1253573131	767239307	/nfs/dbraw/zinc/23/93/07/767239307.db2.gz	RPAYJLPFPFRNOA-MRVPVSSYSA-N	0	0	171.240	0.254	10	30		ACEERN
C=C[C@@H](O)CN1C[C@@H](F)[C@H](F)C1	1253574228	767239318	/nfs/dbraw/zinc/23/93/18/767239318.db2.gz	XNBPPZZFCDAZAB-BWZBUEFSSA-N	0	0	177.194	0.525	10	30		ACEERN
C=C[C@@H](O)CN1CCC(=O)[C@@H](C)C1	1253572647	767239442	/nfs/dbraw/zinc/23/94/42/767239442.db2.gz	PKPATRZCBXMRGY-DTWKUNHWSA-N	0	0	183.251	0.444	10	30		ACEERN
C=C[C@@H](O)CN(C)CC(=O)OCC	1253577099	767240238	/nfs/dbraw/zinc/24/02/38/767240238.db2.gz	QZDZUGWNBIERAL-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@@H](O)CN1CC(OCCC)C1	1253579614	767240278	/nfs/dbraw/zinc/24/02/78/767240278.db2.gz	RNJLZLTYPOYBIZ-SECBINFHSA-N	0	0	185.267	0.644	10	30		ACEERN
C=C[C@H](O)CN1CCCC(=O)C1	1253580505	767240313	/nfs/dbraw/zinc/24/03/13/767240313.db2.gz	YLWFBWPCGBLTBN-QMMMGPOBSA-N	0	0	169.224	0.198	10	30		ACEERN
C=C[C@H](O)CN1CC2(CCCO2)C1	1253576547	767240631	/nfs/dbraw/zinc/24/06/31/767240631.db2.gz	MGLOLRXUVPBDBV-VIFPVBQESA-N	0	0	183.251	0.398	10	30		ACEERN
C=C[C@@H](O)CN1CCC12COC2	1253578680	767240703	/nfs/dbraw/zinc/24/07/03/767240703.db2.gz	GQTLFLZZXAODED-MRVPVSSYSA-N	0	0	169.224	0.008	10	30		ACEERN
C=C[C@@H](O)CN1CC2(CCCO2)C1	1253576546	767242653	/nfs/dbraw/zinc/24/26/53/767242653.db2.gz	MGLOLRXUVPBDBV-SECBINFHSA-N	0	0	183.251	0.398	10	30		ACEERN
C=C[C@H](O)CN1CCC12COC2	1253578681	767242710	/nfs/dbraw/zinc/24/27/10/767242710.db2.gz	GQTLFLZZXAODED-QMMMGPOBSA-N	0	0	169.224	0.008	10	30		ACEERN
C=C[C@@H](O)CN(CC)CCC#N	1253578601	767242821	/nfs/dbraw/zinc/24/28/21/767242821.db2.gz	FDNTUGKUJRUXDT-SECBINFHSA-N	0	0	168.240	0.769	10	30		ACEERN
C=C[C@@H](O)CN1CCCC(=O)C1	1253580504	767243050	/nfs/dbraw/zinc/24/30/50/767243050.db2.gz	YLWFBWPCGBLTBN-MRVPVSSYSA-N	0	0	169.224	0.198	10	30		ACEERN
C=C[C@H](O)CN(CC)CCC#N	1253578602	767243707	/nfs/dbraw/zinc/24/37/07/767243707.db2.gz	FDNTUGKUJRUXDT-VIFPVBQESA-N	0	0	168.240	0.769	10	30		ACEERN
C=C[C@H](O)CN1CC(OCCC)C1	1253579616	767243888	/nfs/dbraw/zinc/24/38/88/767243888.db2.gz	RNJLZLTYPOYBIZ-VIFPVBQESA-N	0	0	185.267	0.644	10	30		ACEERN
C=C[C@@H](O)CN1CCC[C@@H](C#N)C1	1253583371	767245720	/nfs/dbraw/zinc/24/57/20/767245720.db2.gz	FVPQHSBACJUVQC-VHSXEESVSA-N	0	0	180.251	0.769	10	30		ACEERN
C=C[C@H](O)CN1CC[C@@H](C#N)C1	1253583315	767246087	/nfs/dbraw/zinc/24/60/87/767246087.db2.gz	FJORGZZPGQRPSG-IUCAKERBSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@H](O)CN1CCC[C@@H](C#N)C1	1253583366	767246412	/nfs/dbraw/zinc/24/64/12/767246412.db2.gz	FVPQHSBACJUVQC-UWVGGRQHSA-N	0	0	180.251	0.769	10	30		ACEERN
C=C[C@H](O)CN1CCCC[C@@H]1C#N	1253584320	767246508	/nfs/dbraw/zinc/24/65/08/767246508.db2.gz	MALFDMGHAUYTAI-ZJUUUORDSA-N	0	0	180.251	0.911	10	30		ACEERN
C=C[C@H](O)CN1CCCC[C@H]1C#N	1253584318	767246706	/nfs/dbraw/zinc/24/67/06/767246706.db2.gz	MALFDMGHAUYTAI-UWVGGRQHSA-N	0	0	180.251	0.911	10	30		ACEERN
C=C[C@@H](O)CN1C[C@@H]2C[C@H](C1)O2	1253584066	767246716	/nfs/dbraw/zinc/24/67/16/767246716.db2.gz	JTGIHHPVNHGIND-HLTSFMKQSA-N	0	0	169.224	0.006	10	30		ACEERN
C=C[C@@H](O)CN(C)Cc1ccon1	1253585697	767246721	/nfs/dbraw/zinc/24/67/21/767246721.db2.gz	YVBGFVJCOCFUHM-SECBINFHSA-N	0	0	182.223	0.653	10	30		ACEERN
C=C[C@@H](O)CN1CC[C@H](C#N)C1	1253583316	767246922	/nfs/dbraw/zinc/24/69/22/767246922.db2.gz	FJORGZZPGQRPSG-RKDXNWHRSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CC2(CCO2)C1	1253581754	767247071	/nfs/dbraw/zinc/24/70/71/767247071.db2.gz	DLHJAMBJIWRZLN-MRVPVSSYSA-N	0	0	169.224	0.008	10	30		ACEERN
C=C[C@@H](O)CN1CC[C@@H](C#N)C1	1253583314	767247125	/nfs/dbraw/zinc/24/71/25/767247125.db2.gz	FJORGZZPGQRPSG-DTWKUNHWSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CCC[C@H](C#N)C1	1253583363	767247186	/nfs/dbraw/zinc/24/71/86/767247186.db2.gz	FVPQHSBACJUVQC-NXEZZACHSA-N	0	0	180.251	0.769	10	30		ACEERN
C=C[C@H](O)CN1C[C@@H]2C[C@H](C1)O2	1253584070	767247267	/nfs/dbraw/zinc/24/72/67/767247267.db2.gz	JTGIHHPVNHGIND-XHNCKOQMSA-N	0	0	169.224	0.006	10	30		ACEERN
C=C[C@@H](O)CN1CCCC[C@@H]1C#N	1253584317	767247439	/nfs/dbraw/zinc/24/74/39/767247439.db2.gz	MALFDMGHAUYTAI-NXEZZACHSA-N	0	0	180.251	0.911	10	30		ACEERN
C=C[C@H](O)CN(C)Cc1ccon1	1253585698	767247548	/nfs/dbraw/zinc/24/75/48/767247548.db2.gz	YVBGFVJCOCFUHM-VIFPVBQESA-N	0	0	182.223	0.653	10	30		ACEERN
C=C[C@H](O)CN1CC2(CCO2)C1	1253581761	767248886	/nfs/dbraw/zinc/24/88/86/767248886.db2.gz	DLHJAMBJIWRZLN-QMMMGPOBSA-N	0	0	169.224	0.008	10	30		ACEERN
C=C[C@H](O)CN1CC[C@H](C#N)C1	1253583313	767248952	/nfs/dbraw/zinc/24/89/52/767248952.db2.gz	FJORGZZPGQRPSG-BDAKNGLRSA-N	0	0	166.224	0.379	10	30		ACEERN
C=C[C@@H](O)CN1CCCC[C@H]1C#N	1253584319	767249717	/nfs/dbraw/zinc/24/97/17/767249717.db2.gz	MALFDMGHAUYTAI-VHSXEESVSA-N	0	0	180.251	0.911	10	30		ACEERN
C=C[C@H](O)CN(C)[C@H](C)C#N	1253587028	767250317	/nfs/dbraw/zinc/25/03/17/767250317.db2.gz	XSRRGZLKEXPADD-SFYZADRCSA-N	0	0	154.213	0.377	10	30		ACEERN
C=C[C@H](O)CN1CC(OC(C)C)C1	1253586977	767250497	/nfs/dbraw/zinc/25/04/97/767250497.db2.gz	WGVDOZVZSNAAAH-VIFPVBQESA-N	0	0	185.267	0.643	10	30		ACEERN
C=C[C@H](O)CN1CCO[C@H]2C[C@H]21	1253586319	767250574	/nfs/dbraw/zinc/25/05/74/767250574.db2.gz	LHTCBLGSCCGOOM-YIZRAAEISA-N	0	0	169.224	0.006	10	30		ACEERN
C=C[C@H](O)CN(C)CC(F)F	1253589386	767250754	/nfs/dbraw/zinc/25/07/54/767250754.db2.gz	NQBFIDDQPUVSQS-LURJTMIESA-N	0	0	165.183	0.730	10	30		ACEERN
C=C[C@H](O)CN(CC)CC(=O)OC	1253587213	767250918	/nfs/dbraw/zinc/25/09/18/767250918.db2.gz	JEFZTUCHDFPLHG-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@@H](O)CN(C)[C@H](C)C#N	1253587026	767252549	/nfs/dbraw/zinc/25/25/49/767252549.db2.gz	XSRRGZLKEXPADD-HTQZYQBOSA-N	0	0	154.213	0.377	10	30		ACEERN
C=C[C@@H](O)CN(CC)CC(=O)OC	1253587212	767252970	/nfs/dbraw/zinc/25/29/70/767252970.db2.gz	JEFZTUCHDFPLHG-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@@H](O)CN(C)CC(F)F	1253589387	767253129	/nfs/dbraw/zinc/25/31/29/767253129.db2.gz	NQBFIDDQPUVSQS-ZCFIWIBFSA-N	0	0	165.183	0.730	10	30		ACEERN
C=C[C@@H](O)CN1CC(OC(C)C)C1	1253586976	767253176	/nfs/dbraw/zinc/25/31/76/767253176.db2.gz	WGVDOZVZSNAAAH-SECBINFHSA-N	0	0	185.267	0.643	10	30		ACEERN
C=C[C@H](O)CN1CCO[C@@H]2C[C@@H]21	1253586318	767253180	/nfs/dbraw/zinc/25/31/80/767253180.db2.gz	LHTCBLGSCCGOOM-XHNCKOQMSA-N	0	0	169.224	0.006	10	30		ACEERN
C=C[C@H](O)CN(C)[C@@H](C)C#N	1253587029	767253459	/nfs/dbraw/zinc/25/34/59/767253459.db2.gz	XSRRGZLKEXPADD-YUMQZZPRSA-N	0	0	154.213	0.377	10	30		ACEERN
C=C[C@@H](O)CN(C)[C@@H](C)C#N	1253587027	767253571	/nfs/dbraw/zinc/25/35/71/767253571.db2.gz	XSRRGZLKEXPADD-JGVFFNPUSA-N	0	0	154.213	0.377	10	30		ACEERN
C=C[C@H](O)CNCc1ccon1	1253597250	767254061	/nfs/dbraw/zinc/25/40/61/767254061.db2.gz	CGADQMAHMWKRFR-QMMMGPOBSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@@H](O)CNCc1ccon1	1253597249	767254302	/nfs/dbraw/zinc/25/43/02/767254302.db2.gz	CGADQMAHMWKRFR-MRVPVSSYSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@H](O)CN[C@@H](CC)C(=O)OC	1253598397	767255762	/nfs/dbraw/zinc/25/57/62/767255762.db2.gz	SIRNDPLGEINTDO-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](O)CN[C@@H]1CC1(F)F	1253600449	767255805	/nfs/dbraw/zinc/25/58/05/767255805.db2.gz	YSQSUECDCXZYQW-PHDIDXHHSA-N	0	0	163.167	0.531	10	30		ACEERN
C=C[C@@H](O)CNCC(=O)OC(C)C	1253599074	767256086	/nfs/dbraw/zinc/25/60/86/767256086.db2.gz	DZAFMPIMDMSEEH-MRVPVSSYSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@H](O)CN[C@@H]1CC1(F)F	1253600447	767256345	/nfs/dbraw/zinc/25/63/45/767256345.db2.gz	YSQSUECDCXZYQW-NTSWFWBYSA-N	0	0	163.167	0.531	10	30		ACEERN
C=C[C@@H](O)CN[C@H](CC)C(=O)OC	1253598394	767256651	/nfs/dbraw/zinc/25/66/51/767256651.db2.gz	SIRNDPLGEINTDO-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](O)CN[C@H]1CC1(F)F	1253600451	767257000	/nfs/dbraw/zinc/25/70/00/767257000.db2.gz	YSQSUECDCXZYQW-RITPCOANSA-N	0	0	163.167	0.531	10	30		ACEERN
C=C[C@@H](O)CN[C@@H](CC)C(=O)OC	1253598396	767257095	/nfs/dbraw/zinc/25/70/95/767257095.db2.gz	SIRNDPLGEINTDO-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@H](O)CN[C@H](CC)C(=O)OC	1253598395	767258312	/nfs/dbraw/zinc/25/83/12/767258312.db2.gz	SIRNDPLGEINTDO-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@H](O)CNCC(=O)OC(C)C	1253599075	767258789	/nfs/dbraw/zinc/25/87/89/767258789.db2.gz	DZAFMPIMDMSEEH-QMMMGPOBSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@H](O)CN[C@H]1CC1(F)F	1253600453	767259045	/nfs/dbraw/zinc/25/90/45/767259045.db2.gz	YSQSUECDCXZYQW-WDSKDSINSA-N	0	0	163.167	0.531	10	30		ACEERN
C=C[C@H](O)CN[C@@H](C)C(=O)OCC	1253601778	767259669	/nfs/dbraw/zinc/25/96/69/767259669.db2.gz	WFHYLXRBQXQCHP-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](O)CN[C@@H](C)C(=O)OCC	1253601777	767260530	/nfs/dbraw/zinc/26/05/30/767260530.db2.gz	WFHYLXRBQXQCHP-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](O)CNCc1cocn1	1253602846	767262761	/nfs/dbraw/zinc/26/27/61/767262761.db2.gz	MNKOTOBOQUGUKU-MRVPVSSYSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@H](O)CNCc1cocn1	1253602847	767264073	/nfs/dbraw/zinc/26/40/73/767264073.db2.gz	MNKOTOBOQUGUKU-QMMMGPOBSA-N	0	0	168.196	0.311	10	30		ACEERN
C=C[C@H](O)CNCc1nnc(C)o1	1253610249	767266968	/nfs/dbraw/zinc/26/69/68/767266968.db2.gz	RWKPUIBNDJRPAD-ZETCQYMHSA-N	0	0	183.211	0.015	10	30		ACEERN
C=C[C@@H](O)CNCc1nnc(C)o1	1253610248	767268792	/nfs/dbraw/zinc/26/87/92/767268792.db2.gz	RWKPUIBNDJRPAD-SSDOTTSWSA-N	0	0	183.211	0.015	10	30		ACEERN
C=CC(C)(C)[NH+]=c1nn[n-]n1C	885290206	1428781564	/nfs/dbraw/zinc/78/15/64/1428781564.db2.gz	SBSOLJCWRSTNOO-UHFFFAOYSA-N	0	0	167.216	0.009	10	30		ACEERN
C[C@@H]1OC=C2C(=O)OCC[C@H]2[C@H]1C=O	86041469	560065981	/nfs/dbraw/zinc/06/59/81/560065981.db2.gz	XPXHSUOIQNJEQI-FXQIFTODSA-N	0	0	196.202	0.667	10	30	biogenic,in-vitro	ACEERN
O=C1C=CC(O)C=C1	901359	560179793	/nfs/dbraw/zinc/17/97/93/560179793.db2.gz	ZHIJXDCTUKJHPK-UHFFFAOYSA-N	0	0	110.112	0.042	10	30	in-vitro	ACEERN
C[N+]1(C)CCCC[C@@H]1C(=O)[O-]	1531049	560181499	/nfs/dbraw/zinc/18/14/99/560181499.db2.gz	XULZWQRXYTVUTE-SSDOTTSWSA-O	0	0	158.221	0.700	10	30	in-vitro	ACEERN
C=CCCNc1nnc(C(=O)OC)o1	1532502	560181836	/nfs/dbraw/zinc/18/18/36/560181836.db2.gz	RYZCYLNZNIEFLI-UHFFFAOYSA-N	0	0	197.194	0.844	10	30	in-vitro	ACEERN
O=[N+]([O-])c1ccc(/C=N/NCCO)o1	1695260	560184003	/nfs/dbraw/zinc/18/40/03/560184003.db2.gz	JILHVDOZTJSMFJ-WEVVVXLNSA-N	0	0	199.166	0.104	10	30	in-vitro	ACEERN
C=C1C(=O)C=C(OC)C(=O)C1OC	3200962	560188759	/nfs/dbraw/zinc/18/87/59/560188759.db2.gz	WDXZJKJRWASRCE-UHFFFAOYSA-N	0	0	182.175	0.589	10	30	in-vitro	ACEERN
O[C@H]1[C@H](O)c2ccccc2[C@@H]2O[C@@H]21	6117510	560205330	/nfs/dbraw/zinc/20/53/30/560205330.db2.gz	XDSJRQRRQDAPNL-XFWSIPNHSA-N	0	0	178.187	0.534	10	30	in-vitro	ACEERN
C#CC#CC#C	8221134	560207710	/nfs/dbraw/zinc/20/77/10/560207710.db2.gz	MZHROOGPARRVHS-UHFFFAOYSA-N	0	0	74.082	0.256	10	30	in-vitro	ACEERN
C=CC[S@](C)=O	14593697	560222809	/nfs/dbraw/zinc/22/28/09/560222809.db2.gz	JWWFEYMQBBFIRT-ZCFIWIBFSA-N	0	0	104.174	0.551	10	30	biogenic,in-man	ACEERN
C=C/C=C(\CO)C1=C(CO)CCC1=O	14612116	560222897	/nfs/dbraw/zinc/22/28/97/560222897.db2.gz	FLIOPQJLDGGJFK-FPYGCLRLSA-N	0	0	194.230	0.743	10	30	biogenic,in-vitro	ACEERN
C[C@@H]1OC=C2C(=O)OCC[C@H]2[C@@H]1C=O	14612585	560223081	/nfs/dbraw/zinc/22/30/81/560223081.db2.gz	XPXHSUOIQNJEQI-BIIVOSGPSA-N	0	0	196.202	0.667	10	30	biogenic,in-vitro	ACEERN
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H](CO)[C@@H]12	15264140	560229890	/nfs/dbraw/zinc/22/98/90/560229890.db2.gz	QKOZXKRVOCCFCG-DHJWIAQBSA-N	0	0	182.219	0.733	10	30	biogenic,in-vitro	ACEERN
CC(=O)[C@H]1CCCC(=O)C=CC(=O)O1	338162	1169056193	/nfs/dbraw/zinc/05/61/93/1169056193.db2.gz	ZZNRQUMEJUAXMD-SECBINFHSA-N	0	0	196.202	0.796	10	30	biogenic	ACEERN
CC#CC(=O)N(C)C	32214290	1169066370	/nfs/dbraw/zinc/06/63/70/1169066370.db2.gz	CZOSMOPWKSUBRY-UHFFFAOYSA-N	0	0	111.144	0.098	10	30		ACEERN
C=C[C@H](C)OC[C@H](C)O	34123151	1169069171	/nfs/dbraw/zinc/06/91/71/1169069171.db2.gz	OETBPYDTZPIYRX-BQBZGAKWSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@H](C)OC[C@@H](C)O	34123153	1169069331	/nfs/dbraw/zinc/06/93/31/1169069331.db2.gz	OETBPYDTZPIYRX-RQJHMYQMSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C(C)C(=O)NCCCOC	34060525	1169069721	/nfs/dbraw/zinc/06/97/21/1169069721.db2.gz	IRMNYAOVVDEOKP-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=C[C@@H](C)OC[C@@H](C)O	34123155	1169070681	/nfs/dbraw/zinc/07/06/81/1169070681.db2.gz	OETBPYDTZPIYRX-RNFRBKRXSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@@H](C)OC[C@H](C)O	34123154	1169070883	/nfs/dbraw/zinc/07/08/83/1169070883.db2.gz	OETBPYDTZPIYRX-NKWVEPMBSA-N	0	0	130.187	0.958	10	30		ACEERN
C=CC[C@@H](NC(=O)OC)C(=O)OC	34480053	1169071411	/nfs/dbraw/zinc/07/14/11/1169071411.db2.gz	ZRVJASUWHAAIIM-ZCFIWIBFSA-N	0	0	187.195	0.460	10	30		ACEERN
C=CCOC(=O)N1CCC(=O)C1	34473293	1169072193	/nfs/dbraw/zinc/07/21/93/1169072193.db2.gz	OYLGJCWYZAMRGG-UHFFFAOYSA-N	0	0	169.180	0.584	10	30		ACEERN
C=C(C)C(=O)NCCOC(=O)C(=C)C	34528681	1169072453	/nfs/dbraw/zinc/07/24/53/1169072453.db2.gz	QEPJZNUAPYIHOI-UHFFFAOYSA-N	0	0	197.234	0.798	10	30		ACEERN
C=C(C)C(=O)NCCCCCO	36466509	1169073708	/nfs/dbraw/zinc/07/37/08/1169073708.db2.gz	YXAKNAQXSTZETP-UHFFFAOYSA-N	0	0	171.240	0.841	10	30		ACEERN
C=CCOC(=O)N1CCC[C@H]1C(N)=O	35302039	1169074756	/nfs/dbraw/zinc/07/47/56/1169074756.db2.gz	NDYXJNLNKNZLIA-ZETCQYMHSA-N	0	0	198.222	0.259	10	30		ACEERN
CC[C@H](CC#N)N(C)CCO	37899274	1169077658	/nfs/dbraw/zinc/07/76/58/1169077658.db2.gz	NIYFZQFPTUIIGH-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
C=CCOC(=O)N1CCOCC1	38292653	1169078858	/nfs/dbraw/zinc/07/88/58/1169078858.db2.gz	GIDCEOQEGYDJJZ-UHFFFAOYSA-N	0	0	171.196	0.641	10	30		ACEERN
C=C(CC)C(=O)NC	39250513	1169083675	/nfs/dbraw/zinc/08/36/75/1169083675.db2.gz	WNGJXZAZBJIYFZ-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
CCC(C#N)(CC)NS(C)(=O)=O	40365492	1169085619	/nfs/dbraw/zinc/08/56/19/1169085619.db2.gz	QBHRVXHEGZDSKV-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@](C)(C#N)NS(C)(=O)=O	40365252	1169086354	/nfs/dbraw/zinc/08/63/54/1169086354.db2.gz	BCBNCUSMIWOWDW-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
CCCNC(=O)N[C@H](C#N)CC	40361106	1169086527	/nfs/dbraw/zinc/08/65/27/1169086527.db2.gz	SVLSQVMPPRTVQP-ZETCQYMHSA-N	0	0	169.228	0.998	10	30		ACEERN
CC(C)S(=O)(=O)N[C@@H](C)C#N	40362643	1169086744	/nfs/dbraw/zinc/08/67/44/1169086744.db2.gz	RLGGURVTXHZVSV-LURJTMIESA-N	0	0	176.241	0.226	10	30		ACEERN
CC(C)S(=O)(=O)NC(C)(C)C#N	40349745	1169086929	/nfs/dbraw/zinc/08/69/29/1169086929.db2.gz	UYKGCHPJXPRSCL-UHFFFAOYSA-N	0	0	190.268	0.616	10	30		ACEERN
CCCNC(=O)NC(C)(C)C#N	40349702	1169087117	/nfs/dbraw/zinc/08/71/17/1169087117.db2.gz	IWXDZFKOWOFPRO-UHFFFAOYSA-N	0	0	169.228	0.998	10	30		ACEERN
CCOC(=O)/C=N/OC	39295488	1169087373	/nfs/dbraw/zinc/08/73/73/1169087373.db2.gz	YXJZAMRXWYECTM-GQCTYLIASA-N	0	0	131.131	0.182	10	30		ACEERN
CCCCNC(=O)N[C@@H](C)C#N	40220935	1169087463	/nfs/dbraw/zinc/08/74/63/1169087463.db2.gz	GUVXEGOTBVJQLG-ZETCQYMHSA-N	0	0	169.228	0.998	10	30		ACEERN
CC[C@@H](C#N)NS(=O)(=O)C(C)C	40363317	1169087583	/nfs/dbraw/zinc/08/75/83/1169087583.db2.gz	PXWXLFLLFZCJBP-ZETCQYMHSA-N	0	0	190.268	0.616	10	30		ACEERN
CCCCNC(=O)N[C@H](C)C#N	40220937	1169087627	/nfs/dbraw/zinc/08/76/27/1169087627.db2.gz	GUVXEGOTBVJQLG-SSDOTTSWSA-N	0	0	169.228	0.998	10	30		ACEERN
CC[C@H](C#N)NS(=O)(=O)C(C)C	40363319	1169087690	/nfs/dbraw/zinc/08/76/90/1169087690.db2.gz	PXWXLFLLFZCJBP-SSDOTTSWSA-N	0	0	190.268	0.616	10	30		ACEERN
CCCNC(=O)N[C@@H](C#N)CC	40361108	1169087731	/nfs/dbraw/zinc/08/77/31/1169087731.db2.gz	SVLSQVMPPRTVQP-SSDOTTSWSA-N	0	0	169.228	0.998	10	30		ACEERN
CC[C@@](C)(C#N)NS(=O)(=O)CC	40365275	1169087857	/nfs/dbraw/zinc/08/78/57/1169087857.db2.gz	GAXXVGFGHUWJMT-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@@](C)(C#N)NS(C)(=O)=O	40365251	1169087964	/nfs/dbraw/zinc/08/79/64/1169087964.db2.gz	BCBNCUSMIWOWDW-LURJTMIESA-N	0	0	176.241	0.228	10	30		ACEERN
CCCCS(=O)(=O)N[C@@H](C)C#N	40362739	1169088144	/nfs/dbraw/zinc/08/81/44/1169088144.db2.gz	PGRAVCPWWGBZFD-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@](C)(C#N)NS(=O)(=O)CC	40365276	1169088210	/nfs/dbraw/zinc/08/82/10/1169088210.db2.gz	GAXXVGFGHUWJMT-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
C#CCNC(=O)CCCC	41636648	1169090081	/nfs/dbraw/zinc/09/00/81/1169090081.db2.gz	FZLFUTBFZKMZQL-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
CC[C@@H](O)CN(C)[C@@H](C)C#N	45144252	1169090505	/nfs/dbraw/zinc/09/05/05/1169090505.db2.gz	GHZPJEQULVPQKQ-JGVFFNPUSA-N	0	0	156.229	0.601	10	30		ACEERN
CC(C)NC(=O)N(C)[C@@H](C)C#N	45143157	1169090914	/nfs/dbraw/zinc/09/09/14/1169090914.db2.gz	QLUSYUYQFZUKJB-ZETCQYMHSA-N	0	0	169.228	0.948	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)C(F)(F)F	45142924	1169091051	/nfs/dbraw/zinc/09/10/51/1169091051.db2.gz	ZZDCZVCCIPQYFG-SCSAIBSYSA-N	0	0	180.129	0.919	10	30		ACEERN
CC(C)NC(=O)N(C)[C@H](C)C#N	45143159	1169091152	/nfs/dbraw/zinc/09/11/52/1169091152.db2.gz	QLUSYUYQFZUKJB-SSDOTTSWSA-N	0	0	169.228	0.948	10	30		ACEERN
C[C@H](C#N)N(C)CCCO	45144372	1169091209	/nfs/dbraw/zinc/09/12/09/1169091209.db2.gz	ZAMQAZMGIFJJEK-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@H](O)CN(C)[C@@H](C)C#N	45144225	1169091341	/nfs/dbraw/zinc/09/13/41/1169091341.db2.gz	UKRVAELUMIAWNY-BQBZGAKWSA-N	0	0	142.202	0.211	10	30		ACEERN
CC(C)S(=O)(=O)N(C)[C@H](C)C#N	45143291	1169091422	/nfs/dbraw/zinc/09/14/22/1169091422.db2.gz	LPGFBHCVSPURNB-SSDOTTSWSA-N	0	0	190.268	0.568	10	30		ACEERN
CC(C)S(=O)(=O)N(C)[C@@H](C)C#N	45143289	1169091456	/nfs/dbraw/zinc/09/14/56/1169091456.db2.gz	LPGFBHCVSPURNB-ZETCQYMHSA-N	0	0	190.268	0.568	10	30		ACEERN
C[C@H](C#N)N(C)C[C@@H]1CCOC1	45144364	1169091654	/nfs/dbraw/zinc/09/16/54/1169091654.db2.gz	NDZVVZALEVLAET-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H](C#N)N(C)CC(C)(C)O	45144243	1169091688	/nfs/dbraw/zinc/09/16/88/1169091688.db2.gz	QTENFLSSJNSUCY-SSDOTTSWSA-N	0	0	156.229	0.601	10	30		ACEERN
C[C@H](C#N)N(C)CCCCCO	51021258	1169091916	/nfs/dbraw/zinc/09/19/16/1169091916.db2.gz	RUQWMUUMSBEEHK-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CC(C)S(=O)(=O)NCCCC#N	54138331	1169093921	/nfs/dbraw/zinc/09/39/21/1169093921.db2.gz	SLQWRRDASVCBSP-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@H](C)CNS(=O)(=O)CC#N	54473851	1169095262	/nfs/dbraw/zinc/09/52/62/1169095262.db2.gz	UDYDQTGUVLKIOA-ZETCQYMHSA-N	0	0	190.268	0.475	10	30		ACEERN
CC[C@@H](C)CNS(=O)(=O)CC#N	54473847	1169095396	/nfs/dbraw/zinc/09/53/96/1169095396.db2.gz	UDYDQTGUVLKIOA-SSDOTTSWSA-N	0	0	190.268	0.475	10	30		ACEERN
N#CCCCNS(=O)(=O)C(F)F	54138521	1169095444	/nfs/dbraw/zinc/09/54/44/1169095444.db2.gz	YTJHEQPQESYXOH-UHFFFAOYSA-N	0	0	198.194	0.432	10	30		ACEERN
C#CCNC(=O)CCC=C	54401376	1169096424	/nfs/dbraw/zinc/09/64/24/1169096424.db2.gz	SXVYDQVFBBVBIZ-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
CCC(C)(C)C(=O)NO	54403229	1169096802	/nfs/dbraw/zinc/09/68/02/1169096802.db2.gz	LGZFMRHSOGTAAP-UHFFFAOYSA-N	0	0	131.175	0.928	10	30		ACEERN
CCN(C)c1nccnc1C#N	54379179	1169096813	/nfs/dbraw/zinc/09/68/13/1169096813.db2.gz	FYCZTADMGXUJNL-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
C=CCOC(=O)N1CCC[C@H]1CO	59765494	1169100201	/nfs/dbraw/zinc/10/02/01/1169100201.db2.gz	RXNILTNAISEAQO-QMMMGPOBSA-N	0	0	185.223	0.766	10	30		ACEERN
CCN(C)c1cnc(C#N)cn1	70581744	1169101597	/nfs/dbraw/zinc/10/15/97/1169101597.db2.gz	WSWSNKVQKQRSLB-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
CC=CC(=O)C(=O)OCC	80450686	1169102661	/nfs/dbraw/zinc/10/26/61/1169102661.db2.gz	YRIAERSCDLILHP-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
COCCN1CCC[C@H]1C#N	79808202	1169103085	/nfs/dbraw/zinc/10/30/85/1169103085.db2.gz	VMEHJFMHNVFAJK-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CCCn1ccnn1	79363806	1169104434	/nfs/dbraw/zinc/10/44/34/1169104434.db2.gz	FKOAHMULJHSJLR-UHFFFAOYSA-N	0	0	121.143	0.301	10	30		ACEERN
C=CCS(=O)(=O)N1CCCCC1	82404049	1169108395	/nfs/dbraw/zinc/10/83/95/1169108395.db2.gz	UYZPLXQRTUMNMG-UHFFFAOYSA-N	0	0	189.280	0.988	10	30		ACEERN
C/C=C/C(=O)n1ncc(C#N)c1N	82275338	1169109850	/nfs/dbraw/zinc/10/98/50/1169109850.db2.gz	VMIVIHOMDKVKAJ-NSCUHMNNSA-N	0	0	176.179	0.553	10	30		ACEERN
C#CC(=O)NCC(C)C	82266220	1169109929	/nfs/dbraw/zinc/10/99/29/1169109929.db2.gz	UWFUFXBHONNOTP-UHFFFAOYSA-N	0	0	125.171	0.392	10	30		ACEERN
C#CC(=O)NCc1cccnc1	82266246	1169109943	/nfs/dbraw/zinc/10/99/43/1169109943.db2.gz	ARWBTTUNSWSUFC-UHFFFAOYSA-N	0	0	160.176	0.331	10	30		ACEERN
C=CCNC(=O)c1cc(=O)cc[nH]1	82299433	1169110096	/nfs/dbraw/zinc/11/00/96/1169110096.db2.gz	QUZVQMKUNBZOBG-UHFFFAOYSA-N	0	0	178.191	0.291	10	30		ACEERN
C=CCNC(=O)c1ncc[nH]1	82266704	1169110146	/nfs/dbraw/zinc/11/01/46/1169110146.db2.gz	OBKMETKKAPJBEP-UHFFFAOYSA-N	0	0	151.169	0.326	10	30		ACEERN
C#CC(=O)NCc1ccncc1	82266247	1169110155	/nfs/dbraw/zinc/11/01/55/1169110155.db2.gz	GULNVTAXJFVUDF-UHFFFAOYSA-N	0	0	160.176	0.331	10	30		ACEERN
C#CC(=O)NCCCn1ccnc1	82266286	1169110221	/nfs/dbraw/zinc/11/02/21/1169110221.db2.gz	APDNUCBNTYMBJU-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
CC=CC(=O)Nc1n[nH]cc1C#N	82275339	1169110420	/nfs/dbraw/zinc/11/04/20/1169110420.db2.gz	ZNPAPBOWWLFDLX-NSCUHMNNSA-N	0	0	176.179	0.796	10	30		ACEERN
C#CC(=O)NCCC	82266216	1169110655	/nfs/dbraw/zinc/11/06/55/1169110655.db2.gz	JYGWLCLFKVRIIK-UHFFFAOYSA-N	0	0	111.144	0.146	10	30		ACEERN
C=CCNS(=O)(=O)C(F)F	82367374	1169110800	/nfs/dbraw/zinc/11/08/00/1169110800.db2.gz	KJPQCZWUPAFLDI-UHFFFAOYSA-N	0	0	171.168	0.314	10	30		ACEERN
C=CCS(=O)(=O)N1CCCC1	82404051	1169111063	/nfs/dbraw/zinc/11/10/63/1169111063.db2.gz	BOYADBYVJCKKNN-UHFFFAOYSA-N	0	0	175.253	0.598	10	30		ACEERN
C=CCn1ccnc1C#N	83141761	1169112226	/nfs/dbraw/zinc/11/22/26/1169112226.db2.gz	QPOVXRIRTOQIQL-UHFFFAOYSA-N	0	0	133.154	0.941	10	30		ACEERN
C#CC(=O)Nc1ccc(CO)cc1	82878900	1169113165	/nfs/dbraw/zinc/11/31/65/1169113165.db2.gz	FAWYPMFJELIGAI-UHFFFAOYSA-N	0	0	175.187	0.751	10	30		ACEERN
CC(C)NS(=O)(=O)[C@@H](C)C#N	83917845	1169115498	/nfs/dbraw/zinc/11/54/98/1169115498.db2.gz	MEEPKJHZDDMFSI-LURJTMIESA-N	0	0	176.241	0.226	10	30		ACEERN
COC(=O)/C(C)=C/CN(C)CCC#N	84002213	1169116110	/nfs/dbraw/zinc/11/61/10/1169116110.db2.gz	AVFQVKAMKDIKOH-WEVVVXLNSA-N	0	0	196.250	0.951	10	30		ACEERN
C[C@@H](C#N)C(=O)NC[C@H]1CCC[C@@H]1O	84239079	1169116708	/nfs/dbraw/zinc/11/67/08/1169116708.db2.gz	VDMLCQOAHRVOOF-YIZRAAEISA-N	0	0	196.250	0.423	10	30		ACEERN
CCCNS(=O)(=O)[C@H](C)C#N	83917657	1169116721	/nfs/dbraw/zinc/11/67/21/1169116721.db2.gz	AVBIMHDPXUVIMH-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)NC(C)(C)C	83917859	1169116730	/nfs/dbraw/zinc/11/67/30/1169116730.db2.gz	XANIQXMZGPPNJR-LURJTMIESA-N	0	0	190.268	0.616	10	30		ACEERN
C=CCNS(=O)(=O)[C@H](C)C#N	83917941	1169116939	/nfs/dbraw/zinc/11/69/39/1169116939.db2.gz	ZYGLNTNEXWZCAZ-ZCFIWIBFSA-N	0	0	174.225	0.004	10	30		ACEERN
CC[C@@H](C)NS(=O)(=O)[C@@H](C)C#N	83917784	1169117029	/nfs/dbraw/zinc/11/70/29/1169117029.db2.gz	BCPOOJKWVXVOOV-RQJHMYQMSA-N	0	0	190.268	0.616	10	30		ACEERN
CC(C)NS(=O)(=O)[C@H](C)C#N	83917847	1169117118	/nfs/dbraw/zinc/11/71/18/1169117118.db2.gz	MEEPKJHZDDMFSI-ZCFIWIBFSA-N	0	0	176.241	0.226	10	30		ACEERN
CCCNS(=O)(=O)[C@@H](C)C#N	83917653	1169117154	/nfs/dbraw/zinc/11/71/54/1169117154.db2.gz	AVBIMHDPXUVIMH-LURJTMIESA-N	0	0	176.241	0.228	10	30		ACEERN
C[C@H](C#N)S(=O)(=O)NC(C)(C)C	83917861	1169117435	/nfs/dbraw/zinc/11/74/35/1169117435.db2.gz	XANIQXMZGPPNJR-ZCFIWIBFSA-N	0	0	190.268	0.616	10	30		ACEERN
C=CCNS(=O)(=O)[C@@H](C)C#N	83917939	1169117481	/nfs/dbraw/zinc/11/74/81/1169117481.db2.gz	ZYGLNTNEXWZCAZ-LURJTMIESA-N	0	0	174.225	0.004	10	30		ACEERN
C=CCOC(=O)N1CC(C)(O)C1	84352724	1169117967	/nfs/dbraw/zinc/11/79/67/1169117967.db2.gz	NVGIKMGSLXVKRD-UHFFFAOYSA-N	0	0	171.196	0.376	10	30		ACEERN
COCCN1CC[C@@H](C#N)C1	84426845	1169119740	/nfs/dbraw/zinc/11/97/40/1169119740.db2.gz	ZWYLVARMTBZLHN-QMMMGPOBSA-N	0	0	154.213	0.478	10	30		ACEERN
COCCN1CC[C@H](C#N)C1	84426844	1169119922	/nfs/dbraw/zinc/11/99/22/1169119922.db2.gz	ZWYLVARMTBZLHN-MRVPVSSYSA-N	0	0	154.213	0.478	10	30		ACEERN
C=CCOC(=O)NCC1CC(O)C1	84447037	1169120172	/nfs/dbraw/zinc/12/01/72/1169120172.db2.gz	JMXWXZBKGCFZDJ-UHFFFAOYSA-N	0	0	185.223	0.670	10	30		ACEERN
CC(C)[C@H](CO)NCC#N	86124082	1169122301	/nfs/dbraw/zinc/12/23/01/1169122301.db2.gz	QYVJUGMQTIKJKM-ZETCQYMHSA-N	0	0	142.202	0.116	10	30		ACEERN
N#Cc1nccn1Cc1ncccn1	87343086	1169124067	/nfs/dbraw/zinc/12/40/67/1169124067.db2.gz	POLMKNJGQZXJHF-UHFFFAOYSA-N	0	0	185.190	0.593	10	30		ACEERN
Cc1nnc(Cn2ccnc2C#N)o1	87342943	1169124318	/nfs/dbraw/zinc/12/43/18/1169124318.db2.gz	DLLWHOOBDTWXNQ-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
N#Cc1cncc(-c2cnc(N)cn2)c1	87282175	1169124342	/nfs/dbraw/zinc/12/43/42/1169124342.db2.gz	GQYFTNCHUUANLG-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
Cc1nc(Cn2ccnc2C#N)no1	87342941	1169124386	/nfs/dbraw/zinc/12/43/86/1169124386.db2.gz	LMXOCZNEGRIHFK-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
Cc1noc(Cn2ccnc2C#N)n1	87342939	1169124417	/nfs/dbraw/zinc/12/44/17/1169124417.db2.gz	DFCNIBAIAPAPMW-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
CC(C)OC(=O)Cn1ccnc1C#N	87338288	1169124472	/nfs/dbraw/zinc/12/44/72/1169124472.db2.gz	BBSBMDQRRJRULE-UHFFFAOYSA-N	0	0	193.206	0.706	10	30		ACEERN
C[C@@]1(C(=O)NO)CCCO1	87230201	1169124500	/nfs/dbraw/zinc/12/45/00/1169124500.db2.gz	OSEYYTTVCKCJNR-LURJTMIESA-N	0	0	145.158	0.061	10	30		ACEERN
N#Cc1cncc(-c2ccc(N)nn2)c1	87282523	1169124528	/nfs/dbraw/zinc/12/45/28/1169124528.db2.gz	RDQYRDZIKLWNLL-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
Cc1ncoc1C(=O)NCC#N	93295133	1169125300	/nfs/dbraw/zinc/12/53/00/1169125300.db2.gz	FDKXAXASLFEIPS-UHFFFAOYSA-N	0	0	165.152	0.236	10	30		ACEERN
C#CCc1ccc[nH]c1=O	95922062	1169130096	/nfs/dbraw/zinc/13/00/96/1169130096.db2.gz	JFBBOOLQLARGLJ-UHFFFAOYSA-N	0	0	133.150	0.551	10	30		ACEERN
CC[C@H](C#N)C(=O)NC1CC(OC)C1	233997394	673913918	/nfs/dbraw/zinc/91/39/18/673913918.db2.gz	KHIOGJNMTJZFBU-AFPNSQJFSA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H]1C(=O)OC	757122816	673914403	/nfs/dbraw/zinc/91/44/03/673914403.db2.gz	KDYAFODTHBWTCO-IONNQARKSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H]1C(=O)OC	757122817	673914464	/nfs/dbraw/zinc/91/44/64/673914464.db2.gz	KDYAFODTHBWTCO-VXNVDRBHSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H]1C(=O)OC	757122770	673914504	/nfs/dbraw/zinc/91/45/04/673914504.db2.gz	KDYAFODTHBWTCO-APPZFPTMSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@]1(O)CCC[C@H]1C(=O)OC	757122806	673914638	/nfs/dbraw/zinc/91/46/38/673914638.db2.gz	KDYAFODTHBWTCO-CBAPKCEASA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@]1(O)[C@@H](C)CC[C@@H]1C(=O)OC	757122909	673914818	/nfs/dbraw/zinc/91/48/18/673914818.db2.gz	OAEIDNWJSXFNRU-XKSSXDPKSA-N	0	0	182.219	0.570	10	30		ACEERN
CNCc1csc(C(=O)CC#N)n1	757122020	673914960	/nfs/dbraw/zinc/91/49/60/673914960.db2.gz	DJBTVGNBUQVARQ-UHFFFAOYSA-N	0	0	195.247	0.959	10	30		ACEERN
C#CC1(O)CCC(C(=O)OC)CC1	757122913	673915007	/nfs/dbraw/zinc/91/50/07/673915007.db2.gz	OBPRGVHTXKICAA-UHFFFAOYSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@]1(O)[C@H](C)CC[C@H]1C(=O)OC	757122908	673915101	/nfs/dbraw/zinc/91/51/01/673915101.db2.gz	OAEIDNWJSXFNRU-WEDXCCLWSA-N	0	0	182.219	0.570	10	30		ACEERN
C#C[C@]1(O)[C@@H](C)CC[C@H]1C(=O)OC	757122906	673915118	/nfs/dbraw/zinc/91/51/18/673915118.db2.gz	OAEIDNWJSXFNRU-NRPADANISA-N	0	0	182.219	0.570	10	30		ACEERN
C#C[C@@]1(O)[C@@H](C(=O)OC)CC[C@H]1C	757122895	673915262	/nfs/dbraw/zinc/91/52/62/673915262.db2.gz	OAEIDNWJSXFNRU-MRTMQBJTSA-N	0	0	182.219	0.570	10	30		ACEERN
C#CC(=O)N1CCSC[C@@H](C)C1	306335622	673916011	/nfs/dbraw/zinc/91/60/11/673916011.db2.gz	GHXVKYHMKIVIBI-QMMMGPOBSA-N	0	0	183.276	0.831	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2CC[C@H](C1)O2	306480353	673916986	/nfs/dbraw/zinc/91/69/86/673916986.db2.gz	BXHQZWFACXEDTG-DTORHVGOSA-N	0	0	179.219	0.400	10	30		ACEERN
N#Cc1nccn1CC1OCCO1	307296510	673918721	/nfs/dbraw/zinc/91/87/21/673918721.db2.gz	ORMODHBFYPSWDW-UHFFFAOYSA-N	0	0	179.179	0.128	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307399086	673919226	/nfs/dbraw/zinc/91/92/26/673919226.db2.gz	VGJLBABNITZIOM-AXTSPUMRSA-N	0	0	193.246	0.407	10	30		ACEERN
COC1CN(c2ccncc2C#N)C1	307389301	673919374	/nfs/dbraw/zinc/91/93/74/673919374.db2.gz	QFQRSEXEWNEKTH-UHFFFAOYSA-N	0	0	189.218	0.788	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CC	104704236	1169139431	/nfs/dbraw/zinc/13/94/31/1169139431.db2.gz	SDLZGAMTGHOWAF-LURJTMIESA-N	0	0	143.186	0.060	10	30		ACEERN
C=CCCCNC(N)=S	104643023	1169139476	/nfs/dbraw/zinc/13/94/76/1169139476.db2.gz	CRLBDMNOWWENLD-UHFFFAOYSA-N	0	0	144.243	0.786	10	30		ACEERN
C=C(C)CNC(=O)OC	104705598	1169139513	/nfs/dbraw/zinc/13/95/13/1169139513.db2.gz	ZFUPDVXHDIOJDL-UHFFFAOYSA-N	0	0	129.159	0.919	10	30		ACEERN
C=CCCNC(N)=S	104561272	1169139545	/nfs/dbraw/zinc/13/95/45/1169139545.db2.gz	KCISBBLCEUVIOT-UHFFFAOYSA-N	0	0	130.216	0.396	10	30		ACEERN
N#CCCN1CCO[C@@H](C(F)F)C1	307419989	673919765	/nfs/dbraw/zinc/91/97/65/673919765.db2.gz	YONNNJCZCMHPKU-SSDOTTSWSA-N	0	0	190.193	0.866	10	30		ACEERN
N#Cc1nc(N)ccc1[N+](=O)[O-]	104394392	1169139655	/nfs/dbraw/zinc/13/96/55/1169139655.db2.gz	BWXHMLFPKRPNTC-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
N#CCCN1CCO[C@H](C(F)F)C1	307419991	673919821	/nfs/dbraw/zinc/91/98/21/673919821.db2.gz	YONNNJCZCMHPKU-ZETCQYMHSA-N	0	0	190.193	0.866	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC	104725908	1169139853	/nfs/dbraw/zinc/13/98/53/1169139853.db2.gz	LPJAEPILRPTOAR-ZCFIWIBFSA-N	0	0	125.171	0.534	10	30		ACEERN
C#C[C@H](C)NC(=O)CC	104725906	1169139932	/nfs/dbraw/zinc/13/99/32/1169139932.db2.gz	LPJAEPILRPTOAR-LURJTMIESA-N	0	0	125.171	0.534	10	30		ACEERN
C#C[C@@H](C)NC(=O)OC	104624142	1169140015	/nfs/dbraw/zinc/14/00/15/1169140015.db2.gz	DRDHLMMDCYRVPS-RXMQYKEDSA-N	0	0	127.143	0.364	10	30		ACEERN
C#C[C@H](C)NC(=O)OC	104624140	1169140155	/nfs/dbraw/zinc/14/01/55/1169140155.db2.gz	DRDHLMMDCYRVPS-YFKPBYRVSA-N	0	0	127.143	0.364	10	30		ACEERN
CC(=O)CCN1CCOC[C@H]1C#N	307445638	673920389	/nfs/dbraw/zinc/92/03/89/673920389.db2.gz	CLWDGGHIHGYBNJ-SECBINFHSA-N	0	0	182.223	0.190	10	30		ACEERN
CC(=O)CCN1CCOC[C@@H]1C#N	307445639	673920393	/nfs/dbraw/zinc/92/03/93/673920393.db2.gz	CLWDGGHIHGYBNJ-VIFPVBQESA-N	0	0	182.223	0.190	10	30		ACEERN
CC#CC(=O)NC/C=C\Cl	891200333	673920737	/nfs/dbraw/zinc/92/07/37/673920737.db2.gz	DBFINOQTEGIPGN-HYXAFXHYSA-N	0	0	157.600	0.878	10	30		ACEERN
CC#CC(=O)NC/C=C/Cl	891200332	673920771	/nfs/dbraw/zinc/92/07/71/673920771.db2.gz	DBFINOQTEGIPGN-HWKANZROSA-N	0	0	157.600	0.878	10	30		ACEERN
CON=CC(=O)NC/C=C\Cl	891200288	673920828	/nfs/dbraw/zinc/92/08/28/673920828.db2.gz	CJRRLDWNANORBU-HKAVZHLXSA-N	0	0	176.603	0.487	10	30		ACEERN
CON=CC(=O)NC/C=C/Cl	891200289	673920887	/nfs/dbraw/zinc/92/08/87/673920887.db2.gz	CJRRLDWNANORBU-NHBHNOEKSA-N	0	0	176.603	0.487	10	30		ACEERN
C#CCCCN(C)S(C)(=O)=O	307705508	673921310	/nfs/dbraw/zinc/92/13/10/673921310.db2.gz	VUOSKOPGMBWSKG-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(C)COC1	307729315	673921911	/nfs/dbraw/zinc/92/19/11/673921911.db2.gz	FUIUXZSZXRQPPK-ZETCQYMHSA-N	0	0	168.192	0.588	10	30		ACEERN
CCCNN=C1COCCOC1	307730375	673921891	/nfs/dbraw/zinc/92/18/91/673921891.db2.gz	IBCFNGHVOGTXPL-UHFFFAOYSA-N	0	0	172.228	0.389	10	30		ACEERN
C#CCN1CC[S@](=O)[C@@H](C)[C@H]1C	307726612	673922623	/nfs/dbraw/zinc/92/26/23/673922623.db2.gz	CHRYMXOVSPZOJL-PTRXPTGYSA-N	0	0	185.292	0.461	10	30		ACEERN
CC(C)OCCN1CCOC[C@H]1C#N	610433196	673921967	/nfs/dbraw/zinc/92/19/67/673921967.db2.gz	CTOBZDXVADAPBL-SNVBAGLBSA-N	0	0	198.266	0.636	10	30		ACEERN
N#Cc1cn([C@@H]2CCC[C@@H]2O)nn1	108291890	1169142519	/nfs/dbraw/zinc/14/25/19/1169142519.db2.gz	JHVIMUBKQXVHEY-SFYZADRCSA-N	0	0	178.195	0.236	10	30		ACEERN
CC(C)OCCN1CCOC[C@@H]1C#N	610433195	673922226	/nfs/dbraw/zinc/92/22/26/673922226.db2.gz	CTOBZDXVADAPBL-JTQLQIEISA-N	0	0	198.266	0.636	10	30		ACEERN
COC(C)(C)C(=O)OCC#N	307732183	673922319	/nfs/dbraw/zinc/92/23/19/673922319.db2.gz	OQXWREJMSAUWES-UHFFFAOYSA-N	0	0	157.169	0.478	10	30		ACEERN
C#CCN1CC[S@](=O)[C@H](C)[C@H]1C	307726611	673922629	/nfs/dbraw/zinc/92/26/29/673922629.db2.gz	CHRYMXOVSPZOJL-LNLATYFQSA-N	0	0	185.292	0.461	10	30		ACEERN
C#CCN1CC[S@](=O)[C@@H](C)[C@@H]1C	307726610	673922653	/nfs/dbraw/zinc/92/26/53/673922653.db2.gz	CHRYMXOVSPZOJL-AUTRQRHGSA-N	0	0	185.292	0.461	10	30		ACEERN
CO[C@H](C)CC(=O)NCC#N	307727836	673923033	/nfs/dbraw/zinc/92/30/33/673923033.db2.gz	GHJJTSBNKLBTRX-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CO[C@@H](C)CC(=O)NCC#N	307727835	673923036	/nfs/dbraw/zinc/92/30/36/673923036.db2.gz	GHJJTSBNKLBTRX-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
C#CCOC(=O)C(C)(C)OC	307732426	673923045	/nfs/dbraw/zinc/92/30/45/673923045.db2.gz	PQFCWBZNGAAPQV-UHFFFAOYSA-N	0	0	156.181	0.588	10	30		ACEERN
N#Cc1cn([C@@H]2CCCC[C@H]2O)nn1	108302237	1169143396	/nfs/dbraw/zinc/14/33/96/1169143396.db2.gz	KQRKLOMNTBORCH-RKDXNWHRSA-N	0	0	192.222	0.626	10	30		ACEERN
COC(=O)N1CCC(=O)[C@@H](C#N)C1	107229075	1169143526	/nfs/dbraw/zinc/14/35/26/1169143526.db2.gz	NLOFJCQDLHSUKD-LURJTMIESA-N	0	0	182.179	0.167	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1CC	717783669	673923280	/nfs/dbraw/zinc/92/32/80/673923280.db2.gz	MMEPPHATOJXTCW-KXUCPTDWSA-N	0	0	195.262	0.533	10	30		ACEERN
N#Cc1cn([C@H]2CCCC[C@@H]2O)nn1	108302234	1169143660	/nfs/dbraw/zinc/14/36/60/1169143660.db2.gz	KQRKLOMNTBORCH-IUCAKERBSA-N	0	0	192.222	0.626	10	30		ACEERN
N#Cc1cn([C@H]2CCCC[C@H]2O)nn1	108302238	1169144122	/nfs/dbraw/zinc/14/41/22/1169144122.db2.gz	KQRKLOMNTBORCH-DTWKUNHWSA-N	0	0	192.222	0.626	10	30		ACEERN
N#Cc1cn([C@H]2CCC[C@H]2O)nn1	108291899	1169144154	/nfs/dbraw/zinc/14/41/54/1169144154.db2.gz	JHVIMUBKQXVHEY-JGVFFNPUSA-N	0	0	178.195	0.236	10	30		ACEERN
N#Cc1cn([C@@H]2CCC[C@H]2O)nn1	108291896	1169144242	/nfs/dbraw/zinc/14/42/42/1169144242.db2.gz	JHVIMUBKQXVHEY-HTQZYQBOSA-N	0	0	178.195	0.236	10	30		ACEERN
N#Cc1cn([C@H]2CCC[C@@H]2O)nn1	108291893	1169144275	/nfs/dbraw/zinc/14/42/75/1169144275.db2.gz	JHVIMUBKQXVHEY-YUMQZZPRSA-N	0	0	178.195	0.236	10	30		ACEERN
CNC(=S)NN=Cc1ccoc1	307864911	673924031	/nfs/dbraw/zinc/92/40/31/673924031.db2.gz	CWFCCTWCTUXEAI-UHFFFAOYSA-N	0	0	183.236	0.707	10	30		ACEERN
N#Cc1cn([C@@H]2CCCC[C@@H]2O)nn1	108302232	1169144355	/nfs/dbraw/zinc/14/43/55/1169144355.db2.gz	KQRKLOMNTBORCH-BDAKNGLRSA-N	0	0	192.222	0.626	10	30		ACEERN
COC(=O)N1CCC(=O)[C@H](C#N)C1	107229071	1169144371	/nfs/dbraw/zinc/14/43/71/1169144371.db2.gz	NLOFJCQDLHSUKD-ZCFIWIBFSA-N	0	0	182.179	0.167	10	30		ACEERN
C#CCOC(=O)c1cncc(Cl)n1	307203399	673925179	/nfs/dbraw/zinc/92/51/79/673925179.db2.gz	DEQPLHMDCUYGHM-UHFFFAOYSA-N	0	0	196.593	0.920	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCO[C@@H]1C	307108629	673925263	/nfs/dbraw/zinc/92/52/63/673925263.db2.gz	GMUNQDPZKQFWHL-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
CON=CC(=O)N[C@H](C)C(C)C	308010388	673925522	/nfs/dbraw/zinc/92/55/22/673925522.db2.gz	LSIAYWODEHLHAQ-SSDOTTSWSA-N	0	0	172.228	0.779	10	30		ACEERN
CON=CC(=O)N[C@@H](C)C(C)C	308010389	673925620	/nfs/dbraw/zinc/92/56/20/673925620.db2.gz	LSIAYWODEHLHAQ-ZETCQYMHSA-N	0	0	172.228	0.779	10	30		ACEERN
C#CCN(CC)C(=O)NC1CC1	108907877	1169146031	/nfs/dbraw/zinc/14/60/31/1169146031.db2.gz	CRCFOMDUOOBYBP-UHFFFAOYSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	307310544	673925988	/nfs/dbraw/zinc/92/59/88/673925988.db2.gz	YEKMMKLJOFISST-AYMMMOKOSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CCNC(=S)N(CC#C)CC#C	308155349	673926947	/nfs/dbraw/zinc/92/69/47/673926947.db2.gz	AIEOFSPZGNHQIK-UHFFFAOYSA-N	0	0	190.271	0.063	10	30		ACEERN
N#CCOC(=O)COCC(F)(F)F	308154993	673927059	/nfs/dbraw/zinc/92/70/59/673927059.db2.gz	AFBUFFDNSQGEOE-UHFFFAOYSA-N	0	0	197.112	0.632	10	30		ACEERN
C#CCCNC(=O)[C@](C)(O)C(C)C	308162016	673928238	/nfs/dbraw/zinc/92/82/38/673928238.db2.gz	VOGGHQOYCKMXFL-SNVBAGLBSA-N	0	0	183.251	0.533	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)OCC#N	308173628	673928404	/nfs/dbraw/zinc/92/84/04/673928404.db2.gz	CJNRDCWCXCCXOM-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCC1(NCC(=O)OC)CCC1	933297160	673928878	/nfs/dbraw/zinc/92/88/78/673928878.db2.gz	YNRCMTWUFHLPCV-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCNC(=S)NCCOCC=C	308259212	673929351	/nfs/dbraw/zinc/92/93/51/673929351.db2.gz	LLXBVJONLPRBRO-UHFFFAOYSA-N	0	0	198.291	0.286	10	30		ACEERN
C#CCCNC(=O)N[C@H](CC)CO	308260949	673929494	/nfs/dbraw/zinc/92/94/94/673929494.db2.gz	MJQBOJJJMQMHCK-MRVPVSSYSA-N	0	0	184.239	0.080	10	30		ACEERN
C#CCONC(=O)CC	113642501	1169150288	/nfs/dbraw/zinc/15/02/88/1169150288.db2.gz	KFXFMQQQJNQECH-UHFFFAOYSA-N	0	0	127.143	0.077	10	30		ACEERN
C=C[C@H](C)OC(=O)CN(C)C(C)=O	308273383	673929897	/nfs/dbraw/zinc/92/98/97/673929897.db2.gz	TZTKKZACJIJRMQ-ZETCQYMHSA-N	0	0	185.223	0.582	10	30		ACEERN
COC[C@@H](C#N)OC(=O)[C@H](C)OC	308329597	673930390	/nfs/dbraw/zinc/93/03/90/673930390.db2.gz	IDWHIBKTEPJULL-NKWVEPMBSA-N	0	0	187.195	0.103	10	30		ACEERN
C=CCNC(=O)NC(C)(C)CO	114163162	1169151056	/nfs/dbraw/zinc/15/10/56/1169151056.db2.gz	FIMVNKFNIOWIAK-UHFFFAOYSA-N	0	0	172.228	0.243	10	30		ACEERN
CC1(C(=O)NO)CC1	113885572	1169151143	/nfs/dbraw/zinc/15/11/43/1169151143.db2.gz	CGTREGXWBPRUTJ-UHFFFAOYSA-N	0	0	115.132	0.292	10	30		ACEERN
C#CCN(CC)Cc1ncccn1	308364775	673930653	/nfs/dbraw/zinc/93/06/53/673930653.db2.gz	NPQCGOGLKCYTIU-UHFFFAOYSA-N	0	0	175.235	0.932	10	30		ACEERN
O=c1[nH]ncn1N=Cc1ccco1	308363634	673930687	/nfs/dbraw/zinc/93/06/87/673930687.db2.gz	FUXIFEFKNQCORE-UHFFFAOYSA-N	0	0	178.151	0.047	10	30		ACEERN
C=CCNS(=O)(=O)C=C	114612074	1169154005	/nfs/dbraw/zinc/15/40/05/1169154005.db2.gz	CHICVXSQEMYXAN-UHFFFAOYSA-N	0	0	147.199	0.235	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1ccc(C#N)nn1	306337228	673931425	/nfs/dbraw/zinc/93/14/25/673931425.db2.gz	HEPWYIBXWCQCKD-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
N#CCN[C@]12C[C@H]1COC21CCC1	933392331	673931535	/nfs/dbraw/zinc/93/15/35/673931535.db2.gz	NUZDHPSGIQGFPW-WCBMZHEXSA-N	0	0	178.235	0.811	10	30		ACEERN
C#CCNC(=O)NC(C)(C)C=C	891571570	673932013	/nfs/dbraw/zinc/93/20/13/673932013.db2.gz	BMICCEASJAUIGC-UHFFFAOYSA-N	0	0	166.224	0.883	10	30		ACEERN
C#CCNC(=O)N1CCC(=C)CC1	891566942	673932053	/nfs/dbraw/zinc/93/20/53/673932053.db2.gz	FNWQUBOROZIXRD-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1ccccc1	114582914	1169152703	/nfs/dbraw/zinc/15/27/03/1169152703.db2.gz	RAOZRWSIEBQOBC-SNVBAGLBSA-N	0	0	191.230	0.963	10	30		ACEERN
C#CCNC(=O)N1CC(OC(C)C)C1	891568217	673932178	/nfs/dbraw/zinc/93/21/78/673932178.db2.gz	OKGFDQLPJMPHAB-UHFFFAOYSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCNC(=O)N(C)[C@@H]1CC[C@H]1OC	891567677	673932234	/nfs/dbraw/zinc/93/22/34/673932234.db2.gz	LDQKPKPPDCXHMO-RKDXNWHRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@@H]1CCCOC1	723749631	673932196	/nfs/dbraw/zinc/93/21/96/673932196.db2.gz	NYEDZIPDAMNOPD-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)NC1CC(CCO)C1	891569453	673932286	/nfs/dbraw/zinc/93/22/86/673932286.db2.gz	UWLCDUJJCDASBR-UHFFFAOYSA-N	0	0	196.250	0.080	10	30		ACEERN
C#CCNC(=O)N(C)[C@@H]1CC[C@@H]1OC	891567674	673932495	/nfs/dbraw/zinc/93/24/95/673932495.db2.gz	LDQKPKPPDCXHMO-BDAKNGLRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCNC(=O)N1CCCC[C@@H]1C#C	891567577	673932381	/nfs/dbraw/zinc/93/23/81/673932381.db2.gz	JFQHLQDDDBHREF-JTQLQIEISA-N	0	0	190.246	0.817	10	30		ACEERN
C#CCNC(=O)N1CCCC[C@H]1C#C	891567578	673932510	/nfs/dbraw/zinc/93/25/10/673932510.db2.gz	JFQHLQDDDBHREF-SNVBAGLBSA-N	0	0	190.246	0.817	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@H]1CCCOC1	723749632	673932511	/nfs/dbraw/zinc/93/25/11/673932511.db2.gz	NYEDZIPDAMNOPD-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)N(C)[C@H]1CC[C@H]1OC	891567675	673932590	/nfs/dbraw/zinc/93/25/90/673932590.db2.gz	LDQKPKPPDCXHMO-DTWKUNHWSA-N	0	0	196.250	0.438	10	30		ACEERN
C=C(C)CNN=C1CCN(C)C1=O	308498721	673932604	/nfs/dbraw/zinc/93/26/04/673932604.db2.gz	VNFGPDBPXSGYFS-UHFFFAOYSA-N	0	0	181.239	0.370	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@H]1CCCOC1	723749633	673932644	/nfs/dbraw/zinc/93/26/44/673932644.db2.gz	NYEDZIPDAMNOPD-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)N(C)[C@H]1CC[C@@H]1OC	891567676	673932687	/nfs/dbraw/zinc/93/26/87/673932687.db2.gz	LDQKPKPPDCXHMO-IUCAKERBSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@@H]1CCCOC1	723749635	673932762	/nfs/dbraw/zinc/93/27/62/673932762.db2.gz	NYEDZIPDAMNOPD-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](O)CCC	933879844	673933965	/nfs/dbraw/zinc/93/39/65/673933965.db2.gz	USMGCEJMNOPJRL-JTQLQIEISA-N	0	0	193.246	0.242	10	30		ACEERN
CO[C@H]1CC[C@H]1N(C)C(=O)CC#N	724168449	673934572	/nfs/dbraw/zinc/93/45/72/673934572.db2.gz	MIEQQWHELYUYQC-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H]1CC[C@H]1N(C)C(=O)CC#N	724168447	673934778	/nfs/dbraw/zinc/93/47/78/673934778.db2.gz	MIEQQWHELYUYQC-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H]1CC[C@H]1N(C)C(=O)[C@H](C)C#N	724168947	673934878	/nfs/dbraw/zinc/93/48/78/673934878.db2.gz	NROWSESFOXSJPE-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
CO[C@@H]1CC[C@@H]1N(C)C(=O)[C@H](C)C#N	724168944	673934889	/nfs/dbraw/zinc/93/48/89/673934889.db2.gz	NROWSESFOXSJPE-HRDYMLBCSA-N	0	0	196.250	0.782	10	30		ACEERN
CO[C@@H]1CC[C@@H]1N(C)C(=O)[C@@H](C)C#N	724168950	673934978	/nfs/dbraw/zinc/93/49/78/673934978.db2.gz	NROWSESFOXSJPE-XHNCKOQMSA-N	0	0	196.250	0.782	10	30		ACEERN
CO[C@@H]1CC[C@@H]1N(C)C(=O)CC#N	724168448	673935083	/nfs/dbraw/zinc/93/50/83/673935083.db2.gz	MIEQQWHELYUYQC-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@H]1CC[C@@H]1N(C)C(=O)CC#N	724168450	673935087	/nfs/dbraw/zinc/93/50/87/673935087.db2.gz	MIEQQWHELYUYQC-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H]1CC[C@H]1N(C)C(=O)[C@@H](C)C#N	724168942	673935147	/nfs/dbraw/zinc/93/51/47/673935147.db2.gz	NROWSESFOXSJPE-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C#CCOC[C@H]1CCCO1	116406335	1169155585	/nfs/dbraw/zinc/15/55/85/1169155585.db2.gz	WDJSLOLZZLXUEI-MRVPVSSYSA-N	0	0	140.182	0.815	10	30		ACEERN
N#Cc1cnc(N[C@@H]2CC[C@H]2O)cn1	306954347	673936297	/nfs/dbraw/zinc/93/62/97/673936297.db2.gz	NZPWETIDZQTEBZ-HTQZYQBOSA-N	0	0	190.206	0.283	10	30		ACEERN
C=CC[C@H]1CCN1Cc1nncn1C	934459028	673936358	/nfs/dbraw/zinc/93/63/58/673936358.db2.gz	CBHIRVYJNNKHIO-VIFPVBQESA-N	0	0	192.266	0.966	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1nncn1C	934458884	673936415	/nfs/dbraw/zinc/93/64/15/673936415.db2.gz	CBHIRVYJNNKHIO-SECBINFHSA-N	0	0	192.266	0.966	10	30		ACEERN
C#CCOC[C@@H]1CCCO1	116406333	1169156875	/nfs/dbraw/zinc/15/68/75/1169156875.db2.gz	WDJSLOLZZLXUEI-QMMMGPOBSA-N	0	0	140.182	0.815	10	30		ACEERN
C=CC[C@H]1CCN1Cc1nnn(C)n1	934459060	673936657	/nfs/dbraw/zinc/93/66/57/673936657.db2.gz	BBDTUGJEBDUAPM-QMMMGPOBSA-N	0	0	193.254	0.361	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1nnn(C)n1	934459051	673936702	/nfs/dbraw/zinc/93/67/02/673936702.db2.gz	BBDTUGJEBDUAPM-MRVPVSSYSA-N	0	0	193.254	0.361	10	30		ACEERN
CN(CC#N)C[C@@H]1C[C@H]2COC[C@H]2O1	724645601	673937274	/nfs/dbraw/zinc/93/72/74/673937274.db2.gz	CJYWLMJGAKBFFP-LPEHRKFASA-N	0	0	196.250	0.246	10	30		ACEERN
CN(CC#N)C[C@@H]1C[C@@H]2COC[C@H]2O1	724645600	673937277	/nfs/dbraw/zinc/93/72/77/673937277.db2.gz	CJYWLMJGAKBFFP-KXUCPTDWSA-N	0	0	196.250	0.246	10	30		ACEERN
CN(CC#N)C[C@@H]1C[C@@H]2COC[C@@H]2O1	724637872	673937280	/nfs/dbraw/zinc/93/72/80/673937280.db2.gz	CJYWLMJGAKBFFP-UTLUCORTSA-N	0	0	196.250	0.246	10	30		ACEERN
CN(CC#N)C[C@@H]1C[C@H]2COC[C@@H]2O1	724645599	673937287	/nfs/dbraw/zinc/93/72/87/673937287.db2.gz	CJYWLMJGAKBFFP-GUBZILKMSA-N	0	0	196.250	0.246	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)NCCC#N	306586520	673938526	/nfs/dbraw/zinc/93/85/26/673938526.db2.gz	LENJJZVVYUHTOE-BQBZGAKWSA-N	0	0	167.212	0.608	10	30		ACEERN
C=CCNC(=O)c1ncccn1	227633396	673938757	/nfs/dbraw/zinc/93/87/57/673938757.db2.gz	HAMSBVNNHPDXIH-UHFFFAOYSA-N	0	0	163.180	0.392	10	30		ACEERN
C=CCCC(=O)N[C@@H]1CC12CC(O)C2	725002546	673939039	/nfs/dbraw/zinc/93/90/39/673939039.db2.gz	WOJXFZZIQRWFLI-INWMGODYSA-N	0	0	195.262	0.982	10	30		ACEERN
C#CCCNC(=O)c1ccnnc1	158845163	673939063	/nfs/dbraw/zinc/93/90/63/673939063.db2.gz	ABYBDTCOOQEVRY-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
CC(C)Oc1cccnc1C(=O)NO	782172904	673939568	/nfs/dbraw/zinc/93/95/68/673939568.db2.gz	DZKKNXBLJAREFA-UHFFFAOYSA-N	0	0	196.206	0.988	10	30		ACEERN
C=CCCC(=O)N[C@H]1CC12CC(O)C2	725002547	673939584	/nfs/dbraw/zinc/93/95/84/673939584.db2.gz	WOJXFZZIQRWFLI-YUCVTWSNSA-N	0	0	195.262	0.982	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1cocc1C	718173629	673939816	/nfs/dbraw/zinc/93/98/16/673939816.db2.gz	SBSCNEMNAOPVRQ-MRVPVSSYSA-N	0	0	193.202	0.312	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cc(N)n(C)n1	725183743	673940096	/nfs/dbraw/zinc/94/00/96/673940096.db2.gz	CNWCHCWHOVYITK-LURJTMIESA-N	0	0	194.238	0.307	10	30		ACEERN
CN(CC#N)Cc1cncc(C#N)c1	721596004	673940119	/nfs/dbraw/zinc/94/01/19/673940119.db2.gz	GNRBADWFQXAVJW-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
C=CCNC(=O)c1ncoc1CN	721372697	673940130	/nfs/dbraw/zinc/94/01/30/673940130.db2.gz	KFMCLGAORCHUKF-UHFFFAOYSA-N	0	0	181.195	0.049	10	30		ACEERN
C=CCCNC(=O)c1cc(N)n(C)n1	725184914	673940151	/nfs/dbraw/zinc/94/01/51/673940151.db2.gz	LDOQLNKDNLZHSC-UHFFFAOYSA-N	0	0	194.238	0.308	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(N)n(C)n1	725183745	673940327	/nfs/dbraw/zinc/94/03/27/673940327.db2.gz	CNWCHCWHOVYITK-ZCFIWIBFSA-N	0	0	194.238	0.307	10	30		ACEERN
CON(C)Cc1cncc(C#N)c1	721608032	673941958	/nfs/dbraw/zinc/94/19/58/673941958.db2.gz	XBIADVAXMVNWIS-UHFFFAOYSA-N	0	0	177.207	0.946	10	30		ACEERN
C=CCNC(=O)N1CC(O)(C(C)C)C1	327641157	673942450	/nfs/dbraw/zinc/94/24/50/673942450.db2.gz	RHUJSWXXQNFUOX-UHFFFAOYSA-N	0	0	198.266	0.585	10	30		ACEERN
CC1(C(=O)NCC#CCO)CC=CC1	935842995	673942466	/nfs/dbraw/zinc/94/24/66/673942466.db2.gz	GNORUHYJSSVUHT-UHFFFAOYSA-N	0	0	193.246	0.455	10	30		ACEERN
C=CCNN=C1CCCOC1	307851424	673942744	/nfs/dbraw/zinc/94/27/44/673942744.db2.gz	BOUXZLAQSDXRDF-UHFFFAOYSA-N	0	0	154.213	0.928	10	30		ACEERN
C[C@@H]1CCN(C(=O)[C@H](C)C#N)CCO1	720438661	673942766	/nfs/dbraw/zinc/94/27/66/673942766.db2.gz	QNLBDNMTYRZOQH-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCOC(=O)COC(C)C	307855321	673942771	/nfs/dbraw/zinc/94/27/71/673942771.db2.gz	DEFABXJXUQXQOC-UHFFFAOYSA-N	0	0	156.181	0.588	10	30		ACEERN
C=C[C@@H](O)C(=O)OCC(=C)Cl	307856830	673943061	/nfs/dbraw/zinc/94/30/61/673943061.db2.gz	CTMZYDUOTHQTDG-ZCFIWIBFSA-N	0	0	176.599	0.829	10	30		ACEERN
C#CCON=C[C@@H](C)COC	307893434	673943065	/nfs/dbraw/zinc/94/30/65/673943065.db2.gz	GTZCEEOJEQGNTR-MRVPVSSYSA-N	0	0	155.197	0.905	10	30		ACEERN
CCCNC(=O)C=NOC	307823351	673943090	/nfs/dbraw/zinc/94/30/90/673943090.db2.gz	DHWOJJPXOUVGFY-UHFFFAOYSA-N	0	0	144.174	0.145	10	30		ACEERN
C#CCCOC(=O)CCOC	307859154	673943148	/nfs/dbraw/zinc/94/31/48/673943148.db2.gz	FDUDTLSGPXTVBM-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
C#CC[NH+](CC#C)C[C@@H](C)OC	307977514	673943656	/nfs/dbraw/zinc/94/36/56/673943656.db2.gz	MKRRTDZSYKAXKK-SNVBAGLBSA-N	0	0	165.236	0.590	10	30		ACEERN
C#CC[NH+](CC#C)C[C@H](C)OC	307977513	673943800	/nfs/dbraw/zinc/94/38/00/673943800.db2.gz	MKRRTDZSYKAXKK-JTQLQIEISA-N	0	0	165.236	0.590	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C/C	307995158	673943935	/nfs/dbraw/zinc/94/39/35/673943935.db2.gz	BDMUDFMVHPLIMV-QPJJXVBHSA-N	0	0	161.204	0.658	10	30		ACEERN
CC[C@H](C#N)OC(=O)C1COC1	307987388	673943962	/nfs/dbraw/zinc/94/39/62/673943962.db2.gz	RQXXSKQBKAMBCT-SSDOTTSWSA-N	0	0	169.180	0.478	10	30		ACEERN
C#C[C@@H](C)OC(=O)C(C)(C)OC	307988523	673943980	/nfs/dbraw/zinc/94/39/80/673943980.db2.gz	SCYNUDJBTGLVEK-SSDOTTSWSA-N	0	0	170.208	0.976	10	30		ACEERN
CCON(C)C(=O)NCCC#N	308141523	673944491	/nfs/dbraw/zinc/94/44/91/673944491.db2.gz	HRUCBVRAWFUNNZ-UHFFFAOYSA-N	0	0	171.200	0.493	10	30		ACEERN
N#Cc1ccc(-n2cc(N)cn2)cn1	122696420	1169164255	/nfs/dbraw/zinc/16/42/55/1169164255.db2.gz	VFQWVZHZTIGNFB-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C#CCOC(=O)CN1CCSC1=O	308413563	673944800	/nfs/dbraw/zinc/94/48/00/673944800.db2.gz	PPFMEYCSDUDSFH-UHFFFAOYSA-N	0	0	199.231	0.332	10	30		ACEERN
C#CCC(CC#C)C(=O)NC1CC1	308427712	673944937	/nfs/dbraw/zinc/94/49/37/673944937.db2.gz	YALRVBOTFCSGEL-UHFFFAOYSA-N	0	0	175.231	0.928	10	30		ACEERN
N#CCCNC(=O)NCCCCF	308411171	673945154	/nfs/dbraw/zinc/94/51/54/673945154.db2.gz	OKHWZVXNPKBDFC-UHFFFAOYSA-N	0	0	187.218	0.949	10	30		ACEERN
CC#CCOC(=O)CC1(C)COC1	924116183	673945898	/nfs/dbraw/zinc/94/58/98/673945898.db2.gz	YWRJAXMURWUZEG-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCNc1nc(C(=O)OCC)co1	228292964	673945925	/nfs/dbraw/zinc/94/59/25/673945925.db2.gz	KBWMMPVIYNKHFU-UHFFFAOYSA-N	0	0	194.190	0.896	10	30		ACEERN
C[C@@H](CC#N)NCC[S@](C)=O	124351874	1169166159	/nfs/dbraw/zinc/16/61/59/1169166159.db2.gz	XNMNOUONVZLGPY-WRWORJQWSA-N	0	0	174.269	0.257	10	30		ACEERN
C#C[C@H](C)NC(=O)CC#N	123565735	1169166336	/nfs/dbraw/zinc/16/63/36/1169166336.db2.gz	NXFJHUYXWTVCLF-LURJTMIESA-N	0	0	136.154	0.038	10	30		ACEERN
CCN(CC[N+](=O)[O-])[C@@H](C)C#N	931056699	673946736	/nfs/dbraw/zinc/94/67/36/673946736.db2.gz	PPMWQZRNNWJLLK-ZETCQYMHSA-N	0	0	171.200	0.497	10	30		ACEERN
CCN(CC[N+](=O)[O-])[C@H](C)C#N	931056696	673946788	/nfs/dbraw/zinc/94/67/88/673946788.db2.gz	PPMWQZRNNWJLLK-SSDOTTSWSA-N	0	0	171.200	0.497	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC#N	123565983	1169166824	/nfs/dbraw/zinc/16/68/24/1169166824.db2.gz	NXFJHUYXWTVCLF-ZCFIWIBFSA-N	0	0	136.154	0.038	10	30		ACEERN
C=CC1(OC(=O)c2nnn(C)n2)CC1	893359577	673947254	/nfs/dbraw/zinc/94/72/54/673947254.db2.gz	VUKXYUIGUUILDC-UHFFFAOYSA-N	0	0	194.194	0.086	10	30		ACEERN
C#CCCNC(=O)NCC(F)(F)F	123569757	1169166933	/nfs/dbraw/zinc/16/69/33/1169166933.db2.gz	JYPCJWSCHMWHFX-UHFFFAOYSA-N	0	0	194.156	0.871	10	30		ACEERN
C=CC1(OC(=O)[C@H]2CCC(=O)O2)CC1	893359437	673947444	/nfs/dbraw/zinc/94/74/44/673947444.db2.gz	SIJWXZUHJRYWJI-SSDOTTSWSA-N	0	0	196.202	0.954	10	30		ACEERN
C[C@H](CC#N)NCC[S@](C)=O	124352141	1169167371	/nfs/dbraw/zinc/16/73/71/1169167371.db2.gz	XNMNOUONVZLGPY-RDDDGLTNSA-N	0	0	174.269	0.257	10	30		ACEERN
C[C@@H](CC#N)NCC[S@@](C)=O	124352342	1169167964	/nfs/dbraw/zinc/16/79/64/1169167964.db2.gz	XNMNOUONVZLGPY-CPCISQLKSA-N	0	0	174.269	0.257	10	30		ACEERN
C[C@H](CC#N)NCC[S@@](C)=O	124352606	1169168331	/nfs/dbraw/zinc/16/83/31/1169168331.db2.gz	XNMNOUONVZLGPY-HQJQHLMTSA-N	0	0	174.269	0.257	10	30		ACEERN
N#CCCNC(=O)N[C@H]1CC12CC2	335129085	673948866	/nfs/dbraw/zinc/94/88/66/673948866.db2.gz	FKRQBRZZYSZWII-ZETCQYMHSA-N	0	0	179.223	0.752	10	30		ACEERN
N#CCCNC(=O)N[C@@H]1CC12CC2	335129084	673948883	/nfs/dbraw/zinc/94/88/83/673948883.db2.gz	FKRQBRZZYSZWII-SSDOTTSWSA-N	0	0	179.223	0.752	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)CCF	909375664	673949385	/nfs/dbraw/zinc/94/93/85/673949385.db2.gz	LTEVUVGTMCAPMZ-QMMMGPOBSA-N	0	0	189.230	0.789	10	30		ACEERN
CC1(C(=O)N[C@@H](C#N)C2CC2)COC1	334961805	673948897	/nfs/dbraw/zinc/94/88/97/673948897.db2.gz	SXRKVNRHZLWJCQ-QMMMGPOBSA-N	0	0	194.234	0.441	10	30		ACEERN
CC1(C(=O)N[C@H](C#N)C2CC2)COC1	334961804	673948922	/nfs/dbraw/zinc/94/89/22/673948922.db2.gz	SXRKVNRHZLWJCQ-MRVPVSSYSA-N	0	0	194.234	0.441	10	30		ACEERN
C[C@H](C#N)C(=O)NCc1ccn(C)n1	124802284	1169168950	/nfs/dbraw/zinc/16/89/50/1169168950.db2.gz	HIMZZZMYLHCJIS-SSDOTTSWSA-N	0	0	192.222	0.196	10	30		ACEERN
C=CCCC(=O)N1CCOC[C@H]1CO	159178661	673949390	/nfs/dbraw/zinc/94/93/90/673949390.db2.gz	MZHVTORVOKTZOO-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)CCF	909375663	673949411	/nfs/dbraw/zinc/94/94/11/673949411.db2.gz	LTEVUVGTMCAPMZ-MRVPVSSYSA-N	0	0	189.230	0.789	10	30		ACEERN
C=CCN(CC(=O)OCC)C(=O)C=C	125361326	1169169719	/nfs/dbraw/zinc/16/97/19/1169169719.db2.gz	BVDSRKHTIUWWSB-UHFFFAOYSA-N	0	0	197.234	0.750	10	30		ACEERN
C[C@H]1COCCN1C(=O)NCCC#N	336312386	673949846	/nfs/dbraw/zinc/94/98/46/673949846.db2.gz	GDNZHMWSYMCWTG-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C#CCN(CC1CC1)C(C)=O	125271262	1169170116	/nfs/dbraw/zinc/17/01/16/1169170116.db2.gz	DOFLRQJLIVFYBN-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@@H](C#N)C1CC1	336440811	673950106	/nfs/dbraw/zinc/95/01/06/673950106.db2.gz	YOKSELUARJFARG-QMMMGPOBSA-N	0	0	191.234	0.955	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@H](C#N)C1CC1	336440807	673950190	/nfs/dbraw/zinc/95/01/90/673950190.db2.gz	YOKSELUARJFARG-MRVPVSSYSA-N	0	0	191.234	0.955	10	30		ACEERN
C[C@@H](C#N)C(=O)NCc1ccn(C)n1	124802070	1169170486	/nfs/dbraw/zinc/17/04/86/1169170486.db2.gz	HIMZZZMYLHCJIS-ZETCQYMHSA-N	0	0	192.222	0.196	10	30		ACEERN
C#CCSc1n[nH]c(=O)n1CCC	58053097	673950868	/nfs/dbraw/zinc/95/08/68/673950868.db2.gz	BEEZOXHIMGJEMY-UHFFFAOYSA-N	0	0	197.263	0.707	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)NO	233941776	673951031	/nfs/dbraw/zinc/95/10/31/673951031.db2.gz	UFWIABGCLLSDOU-WDSKDSINSA-N	0	0	159.185	0.307	10	30		ACEERN
CN(CC#N)C(=O)NCC(F)(F)F	124479496	1169171355	/nfs/dbraw/zinc/17/13/55/1169171355.db2.gz	WSQPEUVQYXGYIG-UHFFFAOYSA-N	0	0	195.144	0.714	10	30		ACEERN
CCC#CCOC(=O)CN(C)C(C)=O	893838129	673952771	/nfs/dbraw/zinc/95/27/71/673952771.db2.gz	AFHLXRYHEPTMEP-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
CC#CCCNCc1ncnn1CC	125675558	1169173380	/nfs/dbraw/zinc/17/33/80/1169173380.db2.gz	AVRITMBJEFEIIL-UHFFFAOYSA-N	0	0	192.266	0.801	10	30		ACEERN
CC#CCCNCc1ncnn1C	125692262	1169173674	/nfs/dbraw/zinc/17/36/74/1169173674.db2.gz	GSXJPAWIANLYLM-UHFFFAOYSA-N	0	0	178.239	0.318	10	30		ACEERN
C=CCCC(=O)N[C@@]12COC[C@@H]1C2	894187457	673954355	/nfs/dbraw/zinc/95/43/55/673954355.db2.gz	JEIQRFLRBQDYSP-WPRPVWTQSA-N	0	0	181.235	0.858	10	30		ACEERN
C=CCOCC(=O)N[C@@]12COC[C@@H]1C2	894187917	673954406	/nfs/dbraw/zinc/95/44/06/673954406.db2.gz	PBDZFGRANJAOCM-WPRPVWTQSA-N	0	0	197.234	0.094	10	30		ACEERN
C#CCN(CC1CC1)C(=O)C#C	126721049	1169175254	/nfs/dbraw/zinc/17/52/54/1169175254.db2.gz	AJFPVMFARGFSQM-UHFFFAOYSA-N	0	0	161.204	0.491	10	30		ACEERN
C[C@@H]1CN(C(=O)NCCC#N)[C@@H]1C	334703834	673955304	/nfs/dbraw/zinc/95/53/04/673955304.db2.gz	SBOSECMLPVRFRG-HTQZYQBOSA-N	0	0	181.239	0.950	10	30		ACEERN
C[C@H]1[C@H](C)CN1C(=O)NCCC#N	334703841	673955353	/nfs/dbraw/zinc/95/53/53/673955353.db2.gz	SBOSECMLPVRFRG-SFYZADRCSA-N	0	0	181.239	0.950	10	30		ACEERN
N#Cc1cncc(-c2cnc(N)nc2)c1	127242575	1169176055	/nfs/dbraw/zinc/17/60/55/1169176055.db2.gz	BCKQQICEYUPPFL-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C#CCN(CC)C(=O)C#C	126719578	1169176126	/nfs/dbraw/zinc/17/61/26/1169176126.db2.gz	UFGREOLBZMYVGH-UHFFFAOYSA-N	0	0	135.166	0.101	10	30		ACEERN
C=CCN(C)C(=O)OC	127613113	1169176168	/nfs/dbraw/zinc/17/61/68/1169176168.db2.gz	VVLFHWMCBCHZGH-UHFFFAOYSA-N	0	0	129.159	0.871	10	30		ACEERN
C=CC[C@H]1NC(=O)N(C2CC2)C1=O	128031136	1169178010	/nfs/dbraw/zinc/17/80/10/1169178010.db2.gz	DIHUPFSHEQXIGN-SSDOTTSWSA-N	0	0	180.207	0.645	10	30		ACEERN
C=CC[C@@H]1NC(=O)N(C2CC2)C1=O	128031377	1169178170	/nfs/dbraw/zinc/17/81/70/1169178170.db2.gz	DIHUPFSHEQXIGN-ZETCQYMHSA-N	0	0	180.207	0.645	10	30		ACEERN
CC[C@H](CC#N)NC(C)(CO)CO	129157944	1169178598	/nfs/dbraw/zinc/17/85/98/1169178598.db2.gz	PHMQVAOWHUGRBH-MRVPVSSYSA-N	0	0	186.255	0.012	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	909572731	673958494	/nfs/dbraw/zinc/95/84/94/673958494.db2.gz	FJCGSPNFMWBPFT-KGDYZURWSA-N	0	0	192.214	0.586	10	30		ACEERN
C#CCN(CC)C(=O)CSC	108951035	673958569	/nfs/dbraw/zinc/95/85/69/673958569.db2.gz	XCHQJWMHILTIIP-UHFFFAOYSA-N	0	0	171.265	0.831	10	30		ACEERN
CC#CCNC(=O)[C@H]1C[C@@H](C)CO1	897254994	673958846	/nfs/dbraw/zinc/95/88/46/673958846.db2.gz	ZNBMTWQKOMGPAR-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@@H](C)CO1	897254991	673958934	/nfs/dbraw/zinc/95/89/34/673958934.db2.gz	ZNBMTWQKOMGPAR-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@H](C)CO1	897254993	673958975	/nfs/dbraw/zinc/95/89/75/673958975.db2.gz	ZNBMTWQKOMGPAR-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CN(CC#N)C1CCC1	128456547	1169179899	/nfs/dbraw/zinc/17/98/99/1169179899.db2.gz	HHURKPAMSTYISM-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
CC#CCNC(=O)[C@H]1C[C@H](C)CO1	897254992	673958990	/nfs/dbraw/zinc/95/89/90/673958990.db2.gz	ZNBMTWQKOMGPAR-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@H](CC#N)C(F)(F)F	928809371	673959434	/nfs/dbraw/zinc/95/94/34/673959434.db2.gz	HYRGDHDVKMAOJK-RXMQYKEDSA-N	0	0	190.124	0.580	10	30		ACEERN
CON1CCC(S)CC1	144647269	673959511	/nfs/dbraw/zinc/95/95/11/673959511.db2.gz	GOVURPLHJGZRMU-UHFFFAOYSA-N	0	0	147.243	0.942	10	30		ACEERN
C#CC(=O)N[C@@H](CC#N)C(F)(F)F	928809373	673959519	/nfs/dbraw/zinc/95/95/19/673959519.db2.gz	HYRGDHDVKMAOJK-YFKPBYRVSA-N	0	0	190.124	0.580	10	30		ACEERN
C=CCNC(=O)NCC(F)(F)CN	392963944	673960235	/nfs/dbraw/zinc/96/02/35/673960235.db2.gz	JPYDYZCQNPHMMF-UHFFFAOYSA-N	0	0	193.197	0.066	10	30		ACEERN
C#CCN(C)S(=O)(=O)C(F)F	130761052	1169181520	/nfs/dbraw/zinc/18/15/20/1169181520.db2.gz	ZBMCDQMXOAKKIF-UHFFFAOYSA-N	0	0	183.179	0.104	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)OC	202687593	673960677	/nfs/dbraw/zinc/96/06/77/673960677.db2.gz	YMXPFOLASVEFCR-RNFRBKRXSA-N	0	0	156.181	0.586	10	30		ACEERN
C=CCCC(=O)N1CCOCN1	928950934	673960705	/nfs/dbraw/zinc/96/07/05/673960705.db2.gz	BWOFCLAXKHDPAZ-UHFFFAOYSA-N	0	0	170.212	0.274	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)OC	202687628	673960743	/nfs/dbraw/zinc/96/07/43/673960743.db2.gz	YMXPFOLASVEFCR-RQJHMYQMSA-N	0	0	156.181	0.586	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)OC	202687609	673960755	/nfs/dbraw/zinc/96/07/55/673960755.db2.gz	YMXPFOLASVEFCR-BQBZGAKWSA-N	0	0	156.181	0.586	10	30		ACEERN
C=CCCC(=O)N(CC)CC(=O)OC	54401214	673960796	/nfs/dbraw/zinc/96/07/96/673960796.db2.gz	QYGWQAZJNSLQCX-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
C#CCN(C)C(=O)CCC	130650683	1169181958	/nfs/dbraw/zinc/18/19/58/1169181958.db2.gz	LUINFQUJTAFMEI-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)OC	202687579	673961028	/nfs/dbraw/zinc/96/10/28/673961028.db2.gz	YMXPFOLASVEFCR-NKWVEPMBSA-N	0	0	156.181	0.586	10	30		ACEERN
C#CCCCC(C)=NOCC(N)=O	863104704	673961480	/nfs/dbraw/zinc/96/14/80/673961480.db2.gz	NNJDIAYJQHHYMM-UHFFFAOYSA-N	0	0	182.223	0.668	10	30		ACEERN
C#CCN(C)C(=O)NCCC	130740785	1169182850	/nfs/dbraw/zinc/18/28/50/1169182850.db2.gz	IWWSIJIQOXVAJG-UHFFFAOYSA-N	0	0	154.213	0.671	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C(C)(C)O)C1	721873278	673961793	/nfs/dbraw/zinc/96/17/93/673961793.db2.gz	MJMXVAVNTQRXOA-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C(C)(C)O)C1	721873277	673961798	/nfs/dbraw/zinc/96/17/98/673961798.db2.gz	MJMXVAVNTQRXOA-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCCNC(=O)N1CCOCC1	78641172	673962054	/nfs/dbraw/zinc/96/20/54/673962054.db2.gz	NKGMGDPKNBXXGO-UHFFFAOYSA-N	0	0	182.223	0.052	10	30		ACEERN
C#CCCNC(=O)c1c[nH]nc1C	78637720	673962288	/nfs/dbraw/zinc/96/22/88/673962288.db2.gz	ZCETYDNPBOQHEL-UHFFFAOYSA-N	0	0	177.207	0.471	10	30		ACEERN
C#CCCNC(=O)c1cnns1	78637389	673962333	/nfs/dbraw/zinc/96/23/33/673962333.db2.gz	GMLKNUKOVPHESV-UHFFFAOYSA-N	0	0	181.220	0.291	10	30		ACEERN
C#CCN(C)C(=O)C(C)C	130640646	1169183756	/nfs/dbraw/zinc/18/37/56/1169183756.db2.gz	KBRPYQRMJBLCHS-UHFFFAOYSA-N	0	0	139.198	0.734	10	30		ACEERN
C=CCCCCNC(=O)CO	393467813	673962602	/nfs/dbraw/zinc/96/26/02/673962602.db2.gz	AFUGZOLDNALGCU-UHFFFAOYSA-N	0	0	157.213	0.451	10	30		ACEERN
C#CCNC(=O)c1cncc(C)c1	83892729	673963244	/nfs/dbraw/zinc/96/32/44/673963244.db2.gz	HWNJERSGTOXQBX-UHFFFAOYSA-N	0	0	174.203	0.753	10	30		ACEERN
COC(=O)Cc1ccc(N)c(C#N)c1	131847020	1169184503	/nfs/dbraw/zinc/18/45/03/1169184503.db2.gz	TUQUHBHFAXQEKP-UHFFFAOYSA-N	0	0	190.202	0.856	10	30		ACEERN
C#CCN1CC(O)(C(C)C)C1	84376866	673963529	/nfs/dbraw/zinc/96/35/29/673963529.db2.gz	DXOOKEKPOPFLSW-UHFFFAOYSA-N	0	0	153.225	0.322	10	30		ACEERN
C#CCCNc1cn[nH]c(=O)c1Cl	83550639	673963597	/nfs/dbraw/zinc/96/35/97/673963597.db2.gz	OURXRNAALWPOGW-UHFFFAOYSA-N	0	0	197.625	0.859	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1ccnnc1	132483267	1169185608	/nfs/dbraw/zinc/18/56/08/1169185608.db2.gz	SQNCCMGCJRNBJJ-ZETCQYMHSA-N	0	0	190.206	0.461	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1ccnnc1	132483473	1169185679	/nfs/dbraw/zinc/18/56/79/1169185679.db2.gz	SQNCCMGCJRNBJJ-SSDOTTSWSA-N	0	0	190.206	0.461	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)N(C)CC#N	906469403	673964774	/nfs/dbraw/zinc/96/47/74/673964774.db2.gz	FJHNIISFUIZSPE-XHNCKOQMSA-N	0	0	196.250	0.639	10	30		ACEERN
CCO[C@H]1[C@@H](C(=O)N(C)CC#N)[C@H]1C	906469401	673964792	/nfs/dbraw/zinc/96/47/92/673964792.db2.gz	FJHNIISFUIZSPE-HRDYMLBCSA-N	0	0	196.250	0.639	10	30		ACEERN
CCO[C@H]1[C@@H](C(=O)N[C@@H](C)C#N)[C@H]1C	906430149	673964761	/nfs/dbraw/zinc/96/47/61/673964761.db2.gz	VGZFEYGQJXGCLB-UYXSQOIJSA-N	0	0	196.250	0.686	10	30		ACEERN
CCc1nc[nH]c1C(=O)N[C@@H](C)C#N	906429503	673964802	/nfs/dbraw/zinc/96/48/02/673964802.db2.gz	IFPZMOYHJKSHAF-LURJTMIESA-N	0	0	192.222	0.614	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)N(C)CC#N	906469400	673964852	/nfs/dbraw/zinc/96/48/52/673964852.db2.gz	FJHNIISFUIZSPE-DJLDLDEBSA-N	0	0	196.250	0.639	10	30		ACEERN
CCO[C@@H]1[C@H](C)[C@H]1C(=O)N(C)CC#N	906469402	673964893	/nfs/dbraw/zinc/96/48/93/673964893.db2.gz	FJHNIISFUIZSPE-IWSPIJDZSA-N	0	0	196.250	0.639	10	30		ACEERN
CCc1nc[nH]c1C(=O)N(C)CC#N	906469882	673964894	/nfs/dbraw/zinc/96/48/94/673964894.db2.gz	LFBXGKICLKIIHC-UHFFFAOYSA-N	0	0	192.222	0.568	10	30		ACEERN
CCO[C@@H]1[C@H](C)[C@H]1C(=O)N[C@@H](C)C#N	906430147	673964920	/nfs/dbraw/zinc/96/49/20/673964920.db2.gz	VGZFEYGQJXGCLB-JQCXWYLXSA-N	0	0	196.250	0.686	10	30		ACEERN
N#CCC(=O)NCC1(CCO)CC1	133164472	1169186664	/nfs/dbraw/zinc/18/66/64/1169186664.db2.gz	PWXNLCCSVFYDFS-UHFFFAOYSA-N	0	0	182.223	0.179	10	30		ACEERN
C=CCN(C)c1nnccc1C#N	131363099	1169186827	/nfs/dbraw/zinc/18/68/27/1169186827.db2.gz	HOJJKKPBMTWESO-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
C=CCN(C)S(=O)(=O)C(C)C	132200807	1169186832	/nfs/dbraw/zinc/18/68/32/1169186832.db2.gz	HNEMZQAMAKPBMR-UHFFFAOYSA-N	0	0	177.269	0.842	10	30		ACEERN
C=CCOC(=O)Cc1ccon1	166062333	673966588	/nfs/dbraw/zinc/96/65/88/673966588.db2.gz	NMNSGBYGNUMZNA-UHFFFAOYSA-N	0	0	167.164	0.946	10	30		ACEERN
C=CCOC(=O)N[C@@H](C)CCO	133891784	1169188001	/nfs/dbraw/zinc/18/80/01/1169188001.db2.gz	BGSNVNGDZGKMGD-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCOC(=O)N[C@H](C)CCO	133891986	1169188140	/nfs/dbraw/zinc/18/81/40/1169188140.db2.gz	BGSNVNGDZGKMGD-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
CCCOCC(=O)N[C@H](C#N)C1CC1	224731347	673966753	/nfs/dbraw/zinc/96/67/53/673966753.db2.gz	HMSJZILDUXLVIK-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
CCCOCC(=O)N[C@@H](C#N)C1CC1	224731304	673966780	/nfs/dbraw/zinc/96/67/80/673966780.db2.gz	HMSJZILDUXLVIK-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@H](C)NCc1ncnn1C(C)C	166674172	673966954	/nfs/dbraw/zinc/96/69/54/673966954.db2.gz	HJQAQPLEVZGIMI-VIFPVBQESA-N	0	0	192.266	0.970	10	30		ACEERN
C#CC(=O)N[C@@H](C(=O)OC)C(C)(C)C	225015662	673967007	/nfs/dbraw/zinc/96/70/07/673967007.db2.gz	AXCYDFLJKBAMFW-QMMMGPOBSA-N	0	0	197.234	0.324	10	30		ACEERN
C#C[C@@H](C)NCc1ncnn1C(C)C	166674266	673967148	/nfs/dbraw/zinc/96/71/48/673967148.db2.gz	HJQAQPLEVZGIMI-SECBINFHSA-N	0	0	192.266	0.970	10	30		ACEERN
C=C(C)CNC(=O)c1nccn1C	167667667	673968240	/nfs/dbraw/zinc/96/82/40/673968240.db2.gz	KYLSCQLJHQHNFC-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
N#Cc1ccc(NC2CCC2)nc1N	594550101	673969292	/nfs/dbraw/zinc/96/92/92/673969292.db2.gz	CZHGXLLLOOTMOC-UHFFFAOYSA-N	0	0	188.234	1.500	10	30		ACEERN
N#CCCCCn1ncc(N)n1	59159857	673969415	/nfs/dbraw/zinc/96/94/15/673969415.db2.gz	YFPMQPRJYWLXDF-UHFFFAOYSA-N	0	0	165.200	0.554	10	30		ACEERN
C[C@@H](CC#N)NCCNC(=O)C1CC1	135053657	1169191152	/nfs/dbraw/zinc/19/11/52/1169191152.db2.gz	STHSNANZODUEQB-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@H](CC#N)NCCNC(=O)C1CC1	135053679	1169192034	/nfs/dbraw/zinc/19/20/34/1169192034.db2.gz	STHSNANZODUEQB-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CC(=O)NOC(C)(C)C	135338418	1169192052	/nfs/dbraw/zinc/19/20/52/1169192052.db2.gz	DGOOEIBILBWJPD-UHFFFAOYSA-N	0	0	141.170	0.466	10	30		ACEERN
C#CC(=O)NC[C@@H](CCC)CCO	229330951	673971196	/nfs/dbraw/zinc/97/11/96/673971196.db2.gz	BFZFOMPDMNIMKV-VIFPVBQESA-N	0	0	183.251	0.535	10	30		ACEERN
C#CC(=O)NC[C@@](C)(O)CCC	229328553	673971284	/nfs/dbraw/zinc/97/12/84/673971284.db2.gz	FONYFESFBLNQRA-VIFPVBQESA-N	0	0	169.224	0.287	10	30		ACEERN
C#CC(=O)NC[C@H](O)CC(C)(C)C	229324666	673971423	/nfs/dbraw/zinc/97/14/23/673971423.db2.gz	ALXZYELQQVJFBE-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CC(=O)NC[C@@H](O)CC(C)(C)C	229324654	673971454	/nfs/dbraw/zinc/97/14/54/673971454.db2.gz	ALXZYELQQVJFBE-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CC(=O)NC[C@H](CCC)CCO	229330959	673971745	/nfs/dbraw/zinc/97/17/45/673971745.db2.gz	BFZFOMPDMNIMKV-SECBINFHSA-N	0	0	183.251	0.535	10	30		ACEERN
C#CC(=O)NC[C@](C)(O)CCC	229328561	673971748	/nfs/dbraw/zinc/97/17/48/673971748.db2.gz	FONYFESFBLNQRA-SECBINFHSA-N	0	0	169.224	0.287	10	30		ACEERN
CNC(=S)NCCS	137662181	1169193515	/nfs/dbraw/zinc/19/35/15/1169193515.db2.gz	SMUCJORXVWLBEU-UHFFFAOYSA-N	0	0	150.272	0.010	10	30		ACEERN
C#CCCNC(=O)COCCC	226638400	673973050	/nfs/dbraw/zinc/97/30/50/673973050.db2.gz	XRRLGJXKNQJARH-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
CCc1cnc(C#N)c(C#N)n1	137949006	1169193930	/nfs/dbraw/zinc/19/39/30/1169193930.db2.gz	TWWCZSNEURZMPA-UHFFFAOYSA-N	0	0	158.164	0.782	10	30		ACEERN
CCNC(=S)NCCS	137662398	1169194375	/nfs/dbraw/zinc/19/43/75/1169194375.db2.gz	MKULFRKBUGNGRM-UHFFFAOYSA-N	0	0	164.299	0.400	10	30		ACEERN
C#CCCNC(=O)CCn1ccnc1	69791912	673974345	/nfs/dbraw/zinc/97/43/45/673974345.db2.gz	KPFMAHMQACNHER-UHFFFAOYSA-N	0	0	191.234	0.413	10	30		ACEERN
C#CCCNC(=O)CCOCC	69791872	673974414	/nfs/dbraw/zinc/97/44/14/673974414.db2.gz	GMOQDCWKXZBVMK-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
C#CCCNC(=O)CCn1cccn1	69791926	673974472	/nfs/dbraw/zinc/97/44/72/673974472.db2.gz	FIBDGTLKWUBLLZ-UHFFFAOYSA-N	0	0	191.234	0.413	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)n1cccn1	69791982	673974534	/nfs/dbraw/zinc/97/45/34/673974534.db2.gz	KNNSZXABJNABGO-SECBINFHSA-N	0	0	191.234	0.584	10	30		ACEERN
C#CCCN1CCC(=O)[C@H](C)C1	69790665	673974540	/nfs/dbraw/zinc/97/45/40/673974540.db2.gz	AUFJCGWWJOQIDS-SECBINFHSA-N	0	0	165.236	0.921	10	30		ACEERN
C#CCCNC(=O)Cc1cccnc1	69791788	673974549	/nfs/dbraw/zinc/97/45/49/673974549.db2.gz	KJRURAKLYQAJNI-UHFFFAOYSA-N	0	0	188.230	0.764	10	30		ACEERN
C#CCCNC(=O)Cn1cccn1	69791883	673974564	/nfs/dbraw/zinc/97/45/64/673974564.db2.gz	XVHLHKMXKMDKED-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
C#CCCNC(=O)[C@H](C)n1cccn1	69791980	673974596	/nfs/dbraw/zinc/97/45/96/673974596.db2.gz	KNNSZXABJNABGO-VIFPVBQESA-N	0	0	191.234	0.584	10	30		ACEERN
C#CCN1CCCC[C@H]1C1OCCO1	728173479	673975045	/nfs/dbraw/zinc/97/50/45/673975045.db2.gz	DXERIXWVVLERNZ-JTQLQIEISA-N	0	0	195.262	0.847	10	30		ACEERN
C#CCN1CCCC[C@@H]1C1OCCO1	728173481	673975203	/nfs/dbraw/zinc/97/52/03/673975203.db2.gz	DXERIXWVVLERNZ-SNVBAGLBSA-N	0	0	195.262	0.847	10	30		ACEERN
C#CCCNC(=O)NCC=C	70972500	673975246	/nfs/dbraw/zinc/97/52/46/673975246.db2.gz	PYBKWEJMKAFYPF-UHFFFAOYSA-N	0	0	152.197	0.495	10	30		ACEERN
CC(C)(C)OC(=O)[C@H](N)CCC#N	197239208	673976157	/nfs/dbraw/zinc/97/61/57/673976157.db2.gz	PCTIGLSQQPHTAW-SSDOTTSWSA-N	0	0	184.239	0.959	10	30		ACEERN
N#CCc1ccsc1C(N)=O	139526208	1169197312	/nfs/dbraw/zinc/19/73/12/1169197312.db2.gz	UIQAHGINQKNJOH-UHFFFAOYSA-N	0	0	166.205	0.913	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CCSC1	707735815	673976555	/nfs/dbraw/zinc/97/65/55/673976555.db2.gz	OMTXTXLSRXIRMD-MRVPVSSYSA-N	0	0	183.276	0.879	10	30		ACEERN
N#Cc1c(N)nn(-c2ccccc2)c1N	138545226	1169197246	/nfs/dbraw/zinc/19/72/46/1169197246.db2.gz	KBJVOOLFOMPBMY-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
C#CCSCC(=O)N(CC)CC#C	888404588	673976836	/nfs/dbraw/zinc/97/68/36/673976836.db2.gz	BINPLMQCAZYDOK-UHFFFAOYSA-N	0	0	195.287	0.835	10	30		ACEERN
C=CCn1nnnc1C	139464969	1169198433	/nfs/dbraw/zinc/19/84/33/1169198433.db2.gz	PYMCSJNGYRQPGS-UHFFFAOYSA-N	0	0	124.147	0.168	10	30		ACEERN
C=CCOCCCNC(=O)OC	700864507	673978298	/nfs/dbraw/zinc/97/82/98/673978298.db2.gz	WWOQDDKKIASWDU-UHFFFAOYSA-N	0	0	173.212	0.935	10	30		ACEERN
C/C=C\C(=O)N(CC#N)CCOC	701316843	673978719	/nfs/dbraw/zinc/97/87/19/673978719.db2.gz	DUHMQLLOEOZQQC-ARJAWSKDSA-N	0	0	182.223	0.561	10	30		ACEERN
Cc1ncc(C#N)c(N(C)C)n1	139953424	1169199583	/nfs/dbraw/zinc/19/95/83/1169199583.db2.gz	PNHLLAGSSXEOED-UHFFFAOYSA-N	0	0	162.196	0.723	10	30		ACEERN
C#C[C@H](C)OC[C@H](C)O	139835913	1169199625	/nfs/dbraw/zinc/19/96/25/1169199625.db2.gz	UWTGJSFCRYAKMG-BQBZGAKWSA-N	0	0	128.171	0.406	10	30		ACEERN
CC#CCCN1CCOC[C@H]1CCO	702210285	673978988	/nfs/dbraw/zinc/97/89/88/673978988.db2.gz	LCEYEHFARAFELP-LLVKDONJSA-N	0	0	197.278	0.483	10	30		ACEERN
N#CCCCN1CCOC[C@H]1CCO	702209971	673978992	/nfs/dbraw/zinc/97/89/92/673978992.db2.gz	JBEOYIYFMUULEY-SNVBAGLBSA-N	0	0	198.266	0.373	10	30		ACEERN
C#C[C@@H](C)OC[C@@H](C)O	139836358	1169199761	/nfs/dbraw/zinc/19/97/61/1169199761.db2.gz	UWTGJSFCRYAKMG-RNFRBKRXSA-N	0	0	128.171	0.406	10	30		ACEERN
N#CCCCN1CCOC[C@@H]1CCO	702209970	673979154	/nfs/dbraw/zinc/97/91/54/673979154.db2.gz	JBEOYIYFMUULEY-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
CC#CCCN1CCOC[C@@H]1CCO	702210286	673979192	/nfs/dbraw/zinc/97/91/92/673979192.db2.gz	LCEYEHFARAFELP-NSHDSACASA-N	0	0	197.278	0.483	10	30		ACEERN
C/C=C/C(=O)N(CC#N)CCOC	701316844	673979254	/nfs/dbraw/zinc/97/92/54/673979254.db2.gz	DUHMQLLOEOZQQC-ONEGZZNKSA-N	0	0	182.223	0.561	10	30		ACEERN
CN(C(C)(C)C)S(=O)(=O)CC#N	140013682	1169199980	/nfs/dbraw/zinc/19/99/80/1169199980.db2.gz	DNEIBLMYNVTXJU-UHFFFAOYSA-N	0	0	190.268	0.570	10	30		ACEERN
C#C[C@H](C)OC[C@@H](C)O	139836051	1169200907	/nfs/dbraw/zinc/20/09/07/1169200907.db2.gz	UWTGJSFCRYAKMG-RQJHMYQMSA-N	0	0	128.171	0.406	10	30		ACEERN
C#CC(=O)NCC[C@@H](C)F	702591118	673980645	/nfs/dbraw/zinc/98/06/45/673980645.db2.gz	YVTZNEZOMRAURD-ZCFIWIBFSA-N	0	0	143.161	0.484	10	30		ACEERN
C#CC(=O)NCC[C@H](C)F	702591117	673980919	/nfs/dbraw/zinc/98/09/19/673980919.db2.gz	YVTZNEZOMRAURD-LURJTMIESA-N	0	0	143.161	0.484	10	30		ACEERN
C#CC(=O)N1CC2(CCCO2)C1	702884488	673980974	/nfs/dbraw/zinc/98/09/74/673980974.db2.gz	VVGWDSOYZMCQNB-UHFFFAOYSA-N	0	0	165.192	0.011	10	30		ACEERN
C#C[C@@H](C)OC[C@H](C)O	139836202	1169202007	/nfs/dbraw/zinc/20/20/07/1169202007.db2.gz	UWTGJSFCRYAKMG-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
COC(CN1CC[C@](C)(C#N)C1)OC	703258395	673981887	/nfs/dbraw/zinc/98/18/87/673981887.db2.gz	WHCMFURRFYIPJT-SNVBAGLBSA-N	0	0	198.266	0.841	10	30		ACEERN
N#Cc1ccc(N2CC[C@@H]3C[C@@H]32)nn1	707089466	673988912	/nfs/dbraw/zinc/98/89/12/673988912.db2.gz	QUVGAZKDGNMFMM-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
COC(CN1CC[C@@](C)(C#N)C1)OC	703258386	673982665	/nfs/dbraw/zinc/98/26/65/673982665.db2.gz	WHCMFURRFYIPJT-JTQLQIEISA-N	0	0	198.266	0.841	10	30		ACEERN
COC1CC(CN(C)CC#N)C1	703401834	673982920	/nfs/dbraw/zinc/98/29/20/673982920.db2.gz	XCLCWFUMYQOCOF-UHFFFAOYSA-N	0	0	168.240	0.867	10	30		ACEERN
N#Cc1ccc(N[C@@H]2CNOC2)cn1	703395669	673982881	/nfs/dbraw/zinc/98/28/81/673982881.db2.gz	HUPJNTZAZARIBZ-SECBINFHSA-N	0	0	190.206	0.269	10	30		ACEERN
C#CCN(C)C(=O)O[C@H](C)COC	704287567	673985555	/nfs/dbraw/zinc/98/55/55/673985555.db2.gz	YFAQJAJMGXEMQL-MRVPVSSYSA-N	0	0	185.223	0.723	10	30		ACEERN
N#Cc1ccc(N[C@H]2CNOC2)cn1	703395671	673983487	/nfs/dbraw/zinc/98/34/87/673983487.db2.gz	HUPJNTZAZARIBZ-VIFPVBQESA-N	0	0	190.206	0.269	10	30		ACEERN
CCCOC(=O)N1CCOC[C@@H]1C#N	704223033	673984062	/nfs/dbraw/zinc/98/40/62/673984062.db2.gz	BYBCLIFSUPJBGU-QMMMGPOBSA-N	0	0	198.222	0.757	10	30		ACEERN
COC[C@H](C)OC(=O)NCCC#N	704283703	673984094	/nfs/dbraw/zinc/98/40/94/673984094.db2.gz	BQAMKHTVGFNEPP-ZETCQYMHSA-N	0	0	186.211	0.661	10	30		ACEERN
CCCOC(=O)N1CCOC[C@H]1C#N	704223031	673984269	/nfs/dbraw/zinc/98/42/69/673984269.db2.gz	BYBCLIFSUPJBGU-MRVPVSSYSA-N	0	0	198.222	0.757	10	30		ACEERN
C#CC(=O)N1CCC(CCOC)CC1	704176676	673984357	/nfs/dbraw/zinc/98/43/57/673984357.db2.gz	GKZMWYVFAYTDSE-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
COC1CC(Cn2cnc(C#N)n2)C1	704251908	673984393	/nfs/dbraw/zinc/98/43/93/673984393.db2.gz	VRIPJSZUTWPZGD-UHFFFAOYSA-N	0	0	192.222	0.575	10	30		ACEERN
C=CCOC(=O)NCC(=O)NCC	140867588	1169205017	/nfs/dbraw/zinc/20/50/17/1169205017.db2.gz	DHTQVKLZCPZJGU-UHFFFAOYSA-N	0	0	186.211	0.035	10	30		ACEERN
COC[C@@H](C)OC(=O)NCCC#N	704283701	673984609	/nfs/dbraw/zinc/98/46/09/673984609.db2.gz	BQAMKHTVGFNEPP-SSDOTTSWSA-N	0	0	186.211	0.661	10	30		ACEERN
C=CCOC(=O)N1CCN(C)CC1	141219805	1169205209	/nfs/dbraw/zinc/20/52/09/1169205209.db2.gz	ABYXJSJZMGDCSW-UHFFFAOYSA-N	0	0	184.239	0.556	10	30		ACEERN
C#C[C@@H](C)NC(=O)O[C@@H](C)COC	704285400	673984938	/nfs/dbraw/zinc/98/49/38/673984938.db2.gz	HLKQEIAWZBYRKI-SFYZADRCSA-N	0	0	185.223	0.769	10	30		ACEERN
C#CCCNC(=O)O[C@H](C)COC	704287480	673985070	/nfs/dbraw/zinc/98/50/70/673985070.db2.gz	XAAJNCBPKMPIGD-MRVPVSSYSA-N	0	0	185.223	0.771	10	30		ACEERN
C#CCN(C)C(=O)O[C@@H](C)COC	704287569	673985088	/nfs/dbraw/zinc/98/50/88/673985088.db2.gz	YFAQJAJMGXEMQL-QMMMGPOBSA-N	0	0	185.223	0.723	10	30		ACEERN
C#C[C@H](C)NC(=O)O[C@@H](C)COC	704285401	673985139	/nfs/dbraw/zinc/98/51/39/673985139.db2.gz	HLKQEIAWZBYRKI-YUMQZZPRSA-N	0	0	185.223	0.769	10	30		ACEERN
C#CCNC(=O)O[C@@H](C)COC	704285368	673985179	/nfs/dbraw/zinc/98/51/79/673985179.db2.gz	HDKFYVIRLCQMSO-ZETCQYMHSA-N	0	0	171.196	0.381	10	30		ACEERN
C#CC(=O)N(C)OCC(F)(F)F	704780091	673985263	/nfs/dbraw/zinc/98/52/63/673985263.db2.gz	OKOFIWOXWFQFJY-UHFFFAOYSA-N	0	0	181.113	0.572	10	30		ACEERN
C#CCCNC(=O)O[C@@H](C)COC	704287482	673985360	/nfs/dbraw/zinc/98/53/60/673985360.db2.gz	XAAJNCBPKMPIGD-QMMMGPOBSA-N	0	0	185.223	0.771	10	30		ACEERN
CN(CC#N)OCC(F)(F)F	704750022	673985393	/nfs/dbraw/zinc/98/53/93/673985393.db2.gz	DZRKTNOPIVVKBS-UHFFFAOYSA-N	0	0	168.118	0.936	10	30		ACEERN
C#C[C@H](C)NC(=O)O[C@H](C)COC	704285397	673985471	/nfs/dbraw/zinc/98/54/71/673985471.db2.gz	HLKQEIAWZBYRKI-JGVFFNPUSA-N	0	0	185.223	0.769	10	30		ACEERN
C#CCCN(CCOC)C(=O)C1CC1	704529172	673985558	/nfs/dbraw/zinc/98/55/58/673985558.db2.gz	GGEUKIQAIGTPFL-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CC(=O)N(C)OCC(F)(F)F	704780510	673985576	/nfs/dbraw/zinc/98/55/76/673985576.db2.gz	QVQLFGVVXPEPDH-UHFFFAOYSA-N	0	0	195.140	0.962	10	30		ACEERN
C#CCNC(=O)O[C@H](C)COC	704285365	673985623	/nfs/dbraw/zinc/98/56/23/673985623.db2.gz	HDKFYVIRLCQMSO-SSDOTTSWSA-N	0	0	171.196	0.381	10	30		ACEERN
C#C[C@@H](C)NC(=O)O[C@H](C)COC	704285395	673985663	/nfs/dbraw/zinc/98/56/63/673985663.db2.gz	HLKQEIAWZBYRKI-HTQZYQBOSA-N	0	0	185.223	0.769	10	30		ACEERN
C#CCCNC(=O)c1cc(OC)no1	704783840	673985688	/nfs/dbraw/zinc/98/56/88/673985688.db2.gz	LZAJSCYKLCVLEF-UHFFFAOYSA-N	0	0	194.190	0.436	10	30		ACEERN
C#CCONC(=O)[C@H]1CC12CC2	705227067	673985816	/nfs/dbraw/zinc/98/58/16/673985816.db2.gz	WVWNGAFNTBBHAD-SSDOTTSWSA-N	0	0	165.192	0.468	10	30		ACEERN
C#CCONC(=O)[C@@H]1CC12CC2	705227070	673986256	/nfs/dbraw/zinc/98/62/56/673986256.db2.gz	WVWNGAFNTBBHAD-ZETCQYMHSA-N	0	0	165.192	0.468	10	30		ACEERN
CC[C@@H](C)CC(=O)NO	142042454	1169206764	/nfs/dbraw/zinc/20/67/64/1169206764.db2.gz	AEAVKCBOXXODDN-RXMQYKEDSA-N	0	0	131.175	0.928	10	30		ACEERN
CC[C@H](C)CC(=O)NO	142042662	1169206815	/nfs/dbraw/zinc/20/68/15/1169206815.db2.gz	AEAVKCBOXXODDN-YFKPBYRVSA-N	0	0	131.175	0.928	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)c1nnc[nH]1	706005687	673987165	/nfs/dbraw/zinc/98/71/65/673987165.db2.gz	AJXGGCFYMBNQAP-LURJTMIESA-N	0	0	193.210	0.083	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)c1nnc[nH]1	706005688	673987259	/nfs/dbraw/zinc/98/72/59/673987259.db2.gz	AJXGGCFYMBNQAP-ZCFIWIBFSA-N	0	0	193.210	0.083	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(CC#N)C1CC1	706787292	673987716	/nfs/dbraw/zinc/98/77/16/673987716.db2.gz	XOVORWODCOYVTB-RKDXNWHRSA-N	0	0	194.234	0.536	10	30		ACEERN
N#Cc1cc(N2CC[C@H]3C[C@H]32)ncn1	707078566	673988870	/nfs/dbraw/zinc/98/88/70/673988870.db2.gz	BXQDRJTUFKAWRC-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cncc(N2CC[C@@H]3C[C@@H]32)n1	706928186	673989023	/nfs/dbraw/zinc/98/90/23/673989023.db2.gz	LMHGNTXZAPBEID-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1nccnc1N1CC[C@H]2C[C@H]21	707084324	673989051	/nfs/dbraw/zinc/98/90/51/673989051.db2.gz	VZLMDKRXBNSMLW-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cnnc(N2CC[C@H]3C[C@H]32)c1	706926888	673989094	/nfs/dbraw/zinc/98/90/94/673989094.db2.gz	DCQNKBXDYWUTJR-DTWKUNHWSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cc(N2CC[C@@H]3C[C@@H]32)ncn1	707078558	673989149	/nfs/dbraw/zinc/98/91/49/673989149.db2.gz	BXQDRJTUFKAWRC-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cnc(N2CC[C@H]3C[C@H]32)cn1	707083290	673989214	/nfs/dbraw/zinc/98/92/14/673989214.db2.gz	SQPQESXCLBKMHX-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cncnc1N1CC[C@@H]2C[C@@H]21	707082390	673989354	/nfs/dbraw/zinc/98/93/54/673989354.db2.gz	QGMFOZISCBUBND-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1nccnc1N1CC[C@@H]2C[C@@H]21	707084322	673989422	/nfs/dbraw/zinc/98/94/22/673989422.db2.gz	VZLMDKRXBNSMLW-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cnnc(N2CC[C@@H]3C[C@@H]32)c1	706926886	673989462	/nfs/dbraw/zinc/98/94/62/673989462.db2.gz	DCQNKBXDYWUTJR-BDAKNGLRSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1nccc(N2CC[C@H]3C[C@H]32)n1	707079717	673989464	/nfs/dbraw/zinc/98/94/64/673989464.db2.gz	HZGNELQOANIECJ-JGVFFNPUSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cnc(N2CC[C@@H]3C[C@@H]32)cn1	707083284	673989468	/nfs/dbraw/zinc/98/94/68/673989468.db2.gz	SQPQESXCLBKMHX-APPZFPTMSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cncc(N2CC[C@H]3C[C@H]32)n1	706928191	673989476	/nfs/dbraw/zinc/98/94/76/673989476.db2.gz	LMHGNTXZAPBEID-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1nccc(N2CC[C@@H]3C[C@@H]32)n1	707079718	673989613	/nfs/dbraw/zinc/98/96/13/673989613.db2.gz	HZGNELQOANIECJ-SFYZADRCSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1cncnc1N1CC[C@H]2C[C@H]21	707082392	673989648	/nfs/dbraw/zinc/98/96/48/673989648.db2.gz	QGMFOZISCBUBND-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
N#Cc1ccc(N2CC[C@H]3C[C@H]32)nn1	707089638	673989972	/nfs/dbraw/zinc/98/99/72/673989972.db2.gz	QUVGAZKDGNMFMM-IONNQARKSA-N	0	0	186.218	0.947	10	30		ACEERN
C#CCN(CC#CC)C(=O)[C@H](C)C#N	708300901	673990195	/nfs/dbraw/zinc/99/01/95/673990195.db2.gz	HXAJSWRCMARLGH-SNVBAGLBSA-N	0	0	188.230	0.631	10	30		ACEERN
C[C@@H]1CN(C(=O)[C@H](C)C#N)C[C@H]1CO	708175979	673990318	/nfs/dbraw/zinc/99/03/18/673990318.db2.gz	DDOBLJMCXFPZPA-HLTSFMKQSA-N	0	0	196.250	0.233	10	30		ACEERN
C#CC1(O)CCN(C(=O)CCC)CC1	708095279	673990355	/nfs/dbraw/zinc/99/03/55/673990355.db2.gz	RCCYWPSBJXBYHX-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H](C)[C@H](CO)C1	708175981	673990493	/nfs/dbraw/zinc/99/04/93/673990493.db2.gz	DDOBLJMCXFPZPA-YIZRAAEISA-N	0	0	196.250	0.233	10	30		ACEERN
C=CCNC(=O)c1cn(C)c(=O)[nH]1	708375568	673990537	/nfs/dbraw/zinc/99/05/37/673990537.db2.gz	ZTSHFZIPOVTXOQ-UHFFFAOYSA-N	0	0	181.195	0.042	10	30		ACEERN
C#CCN(CC#C)[C@@H](CC)C(=O)OC	708447666	673990564	/nfs/dbraw/zinc/99/05/64/673990564.db2.gz	WHHIXEKAABYOOD-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)[C@H](CC)C(=O)OC	708447667	673990772	/nfs/dbraw/zinc/99/07/72/673990772.db2.gz	WHHIXEKAABYOOD-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](C(C)=O)C1	707728385	673990877	/nfs/dbraw/zinc/99/08/77/673990877.db2.gz	ARWUDUBNYLVITM-SNVBAGLBSA-N	0	0	193.246	0.837	10	30		ACEERN
C#CCCS(=O)(=O)N[C@H]1C[C@H]1C	711016707	673998270	/nfs/dbraw/zinc/99/82/70/673998270.db2.gz	QVQAQCILHIDDBR-SFYZADRCSA-N	0	0	187.264	0.338	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](C(C)=O)C1	707728382	673990896	/nfs/dbraw/zinc/99/08/96/673990896.db2.gz	ARWUDUBNYLVITM-JTQLQIEISA-N	0	0	193.246	0.837	10	30		ACEERN
C#CC(=O)NCC[C@H]1CCSC1	707735816	673990915	/nfs/dbraw/zinc/99/09/15/673990915.db2.gz	OMTXTXLSRXIRMD-QMMMGPOBSA-N	0	0	183.276	0.879	10	30		ACEERN
C=C(C)CNC(=O)c1cn(C)c(=O)[nH]1	708373134	673991063	/nfs/dbraw/zinc/99/10/63/673991063.db2.gz	PSHFFSZDDDJBPR-UHFFFAOYSA-N	0	0	195.222	0.432	10	30		ACEERN
C#CCN(CC#C)CCC(=O)OCC	708442071	673991107	/nfs/dbraw/zinc/99/11/07/673991107.db2.gz	YCUWHATYJVLRPM-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
C#CCN(CC#CC)C(=O)[C@@H](C)C#N	708300899	673991131	/nfs/dbraw/zinc/99/11/31/673991131.db2.gz	HXAJSWRCMARLGH-JTQLQIEISA-N	0	0	188.230	0.631	10	30		ACEERN
C=CCCNC(=O)c1cn(C)c(=O)[nH]1	708372988	673991146	/nfs/dbraw/zinc/99/11/46/673991146.db2.gz	FFBSXVPWFUZXMM-UHFFFAOYSA-N	0	0	195.222	0.432	10	30		ACEERN
C#CCCCN1C(=O)COC1=O	708963025	673992403	/nfs/dbraw/zinc/99/24/03/673992403.db2.gz	FGPAYTUDSWDLCN-UHFFFAOYSA-N	0	0	167.164	0.379	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NCC(C)(C)C#N	709696785	673992641	/nfs/dbraw/zinc/99/26/41/673992641.db2.gz	NLLFZZWAWJXEQV-HTQZYQBOSA-N	0	0	196.250	0.687	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NCCC#N	709692534	673992720	/nfs/dbraw/zinc/99/27/20/673992720.db2.gz	DECUNFSLKLUVLQ-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)CCC#N	709694222	673992740	/nfs/dbraw/zinc/99/27/40/673992740.db2.gz	ATOUTEDVZYOLOA-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1C[C@H]1OC	709655965	673993069	/nfs/dbraw/zinc/99/30/69/673993069.db2.gz	DYQWNBCYLJTUJU-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC(C)(C)C#N	709698199	673993114	/nfs/dbraw/zinc/99/31/14/673993114.db2.gz	WKGDKAORNSHUKR-RNFRBKRXSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1C[C@H]1OC	709656622	673993155	/nfs/dbraw/zinc/99/31/55/673993155.db2.gz	KDWKTTNPUORISZ-HTQZYQBOSA-N	0	0	181.235	0.549	10	30		ACEERN
C=C(C)C(=O)NCCC(=O)OCC	143603561	1169212939	/nfs/dbraw/zinc/21/29/39/1169212939.db2.gz	ZKUSXHQAEQIOIQ-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
N#CCC(=O)NCCc1ccns1	709880245	673993655	/nfs/dbraw/zinc/99/36/55/673993655.db2.gz	KLIGJQPDSSCBFD-UHFFFAOYSA-N	0	0	195.247	0.715	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)COC)C1	709566097	673993722	/nfs/dbraw/zinc/99/37/22/673993722.db2.gz	SWABCPPVPATTHL-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CC1CCN([C@@H](C)C(=O)OC)CC1	709515000	673993756	/nfs/dbraw/zinc/99/37/56/673993756.db2.gz	BOLCLQJNAIVKJS-VIFPVBQESA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@H](C)OC)C1	709560614	673993897	/nfs/dbraw/zinc/99/38/97/673993897.db2.gz	BOZUQCZFPOZJNB-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
CCO[N-]C(=O)[C@H]([NH3+])CCCCC#N	709471136	673993948	/nfs/dbraw/zinc/99/39/48/673993948.db2.gz	DIRSEOZWCQWDNL-MRVPVSSYSA-N	0	0	199.254	0.465	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@H](C)OC)C1	709560615	673994050	/nfs/dbraw/zinc/99/40/50/673994050.db2.gz	BOZUQCZFPOZJNB-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@@H](C)OC)C1	709560613	673994052	/nfs/dbraw/zinc/99/40/52/673994052.db2.gz	BOZUQCZFPOZJNB-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC(=O)NCCc1ccns1	709934156	673994081	/nfs/dbraw/zinc/99/40/81/673994081.db2.gz	JQYJJPUQDPHWTJ-UHFFFAOYSA-N	0	0	180.232	0.435	10	30		ACEERN
C#C[C@@H]1CCCN(CC(=O)OCC)C1	709560688	673994112	/nfs/dbraw/zinc/99/41/12/673994112.db2.gz	IRHIKVZTWUNRQH-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@H]1CCCN(CC(=O)OCC)C1	709560687	673994125	/nfs/dbraw/zinc/99/41/25/673994125.db2.gz	IRHIKVZTWUNRQH-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC1CCN([C@H](C)C(=O)OC)CC1	709514997	673994154	/nfs/dbraw/zinc/99/41/54/673994154.db2.gz	BOLCLQJNAIVKJS-SECBINFHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@@H](C)OC)C1	709560616	673994157	/nfs/dbraw/zinc/99/41/57/673994157.db2.gz	BOZUQCZFPOZJNB-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
CCO[N-]C(=O)[C@@H]([NH3+])CCCCC#N	709471137	673994191	/nfs/dbraw/zinc/99/41/91/673994191.db2.gz	DIRSEOZWCQWDNL-QMMMGPOBSA-N	0	0	199.254	0.465	10	30		ACEERN
C=CCCS(=O)(=O)N[C@@H](C)CF	710069638	673994652	/nfs/dbraw/zinc/99/46/52/673994652.db2.gz	JVZAOXLPJWJQIR-ZETCQYMHSA-N	0	0	195.259	0.840	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC1(C#N)CC1	710041759	673995527	/nfs/dbraw/zinc/99/55/27/673995527.db2.gz	QMQVHWXHTHROQS-RNFRBKRXSA-N	0	0	180.207	0.194	10	30		ACEERN
C#CC(=O)NCCO[C@@H]1CC1(F)F	710308745	673995911	/nfs/dbraw/zinc/99/59/11/673995911.db2.gz	VBCBAGUUVMIGKM-ZCFIWIBFSA-N	0	0	189.161	0.160	10	30		ACEERN
C#CC(=O)N1CCN(CCCF)CC1	710275926	673996191	/nfs/dbraw/zinc/99/61/91/673996191.db2.gz	ZUBWCUSMSASABZ-UHFFFAOYSA-N	0	0	198.241	0.123	10	30		ACEERN
C#CC(=O)NCc1ccnc(OC)c1	710314926	673996343	/nfs/dbraw/zinc/99/63/43/673996343.db2.gz	GIVGZUXZDDMYIA-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
C=CCOC(=O)N1CCN(CC)CC1	143425277	1169215361	/nfs/dbraw/zinc/21/53/61/1169215361.db2.gz	SHFRHCPEDANTTL-UHFFFAOYSA-N	0	0	198.266	0.947	10	30		ACEERN
C#CC(=O)NCCO[C@H]1CC1(F)F	710308744	673996670	/nfs/dbraw/zinc/99/66/70/673996670.db2.gz	VBCBAGUUVMIGKM-LURJTMIESA-N	0	0	189.161	0.160	10	30		ACEERN
C#CCCCS(=O)(=O)N1CC=CC1	710204436	673996969	/nfs/dbraw/zinc/99/69/69/673996969.db2.gz	HAJXTXXSNIYFBN-UHFFFAOYSA-N	0	0	199.275	0.601	10	30		ACEERN
C#CCCS(=O)(=O)N[C@@H]1C[C@@H]1C	711016706	673998165	/nfs/dbraw/zinc/99/81/65/673998165.db2.gz	QVQAQCILHIDDBR-JGVFFNPUSA-N	0	0	187.264	0.338	10	30		ACEERN
C=Cc1ccc(C#N)nn1	144091922	1169216821	/nfs/dbraw/zinc/21/68/21/1169216821.db2.gz	YOSVIPXIUCQPAA-UHFFFAOYSA-N	0	0	131.138	0.991	10	30		ACEERN
C#CCCS(=O)(=O)N[C@H]1C[C@@H]1C	711016708	673998617	/nfs/dbraw/zinc/99/86/17/673998617.db2.gz	QVQAQCILHIDDBR-YUMQZZPRSA-N	0	0	187.264	0.338	10	30		ACEERN
C[C@H](C(N)=O)N(C)CCC(C)(C)C#N	711130507	673998902	/nfs/dbraw/zinc/99/89/02/673998902.db2.gz	SJSBXXGPXHVLAO-MRVPVSSYSA-N	0	0	197.282	0.732	10	30		ACEERN
C[C@@H](C(N)=O)N(C)CC1(CC#N)CC1	711139461	673998906	/nfs/dbraw/zinc/99/89/06/673998906.db2.gz	GNHAENVYYSAYPV-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC(C)(C)CO1	711378158	673999194	/nfs/dbraw/zinc/99/91/94/673999194.db2.gz	QKHCZYPTMXGNTF-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC(C)(C)CO1	711378645	673999304	/nfs/dbraw/zinc/99/93/04/673999304.db2.gz	QKHCZYPTMXGNTF-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@H](C(N)=O)N(C)CC1(CC#N)CC1	711128876	673999393	/nfs/dbraw/zinc/99/93/93/673999393.db2.gz	GNHAENVYYSAYPV-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC1(C#N)CCC1	711213604	673999481	/nfs/dbraw/zinc/99/94/81/673999481.db2.gz	MKVTUPGZJOOBAO-HTQZYQBOSA-N	0	0	194.234	0.584	10	30		ACEERN
C#CCN(C)C(=O)C1CCC(=O)CC1	711207228	673999497	/nfs/dbraw/zinc/99/94/97/673999497.db2.gz	HDVQUHOZTSJSEB-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
C[C@@H](C(N)=O)N(C)CCC(C)(C)C#N	711140044	673999555	/nfs/dbraw/zinc/99/95/55/673999555.db2.gz	SJSBXXGPXHVLAO-QMMMGPOBSA-N	0	0	197.282	0.732	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC2(CCC2)O1	711498366	673999885	/nfs/dbraw/zinc/99/98/85/673999885.db2.gz	OIPSEEBAKCXYKZ-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC2(CCC2)O1	711498364	674000785	/nfs/dbraw/zinc/00/07/85/674000785.db2.gz	OIPSEEBAKCXYKZ-SECBINFHSA-N	0	0	193.246	0.838	10	30		ACEERN
C[C@@H]1CCN(C(=O)CC#N)CCO1	720435652	674005620	/nfs/dbraw/zinc/00/56/20/674005620.db2.gz	JFMNULBJONYQNR-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
N#CCC(=O)N1C[C@H]2CSC[C@H]2C1	711577424	674001311	/nfs/dbraw/zinc/00/13/11/674001311.db2.gz	MVRPNIKSDSPQHO-OCAPTIKFSA-N	0	0	196.275	0.721	10	30		ACEERN
C#CC(=O)N1C[C@H]2CSC[C@H]2C1	711548793	674001878	/nfs/dbraw/zinc/00/18/78/674001878.db2.gz	MNBMLXQYSOXMSC-OCAPTIKFSA-N	0	0	181.260	0.441	10	30		ACEERN
N#Cc1cnn(CCOC2CC2)c1	711756251	674002619	/nfs/dbraw/zinc/00/26/19/674002619.db2.gz	YSWXRMDYHMOOFP-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
N#Cc1nccn1CCOC1CC1	711746252	674002943	/nfs/dbraw/zinc/00/29/43/674002943.db2.gz	OMJMJAFBIUHMNK-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
N#C[C@H]1COCCN1CCOC1CC1	711744954	674003124	/nfs/dbraw/zinc/00/31/24/674003124.db2.gz	DZNJFTMMRQUOGA-VIFPVBQESA-N	0	0	196.250	0.390	10	30		ACEERN
N#C[C@@H]1COCCN1CCOC1CC1	711744953	674003145	/nfs/dbraw/zinc/00/31/45/674003145.db2.gz	DZNJFTMMRQUOGA-SECBINFHSA-N	0	0	196.250	0.390	10	30		ACEERN
C=CCCC(=O)NOC	144639302	1169223323	/nfs/dbraw/zinc/22/33/23/1169223323.db2.gz	NVRWPZFSPZFPBD-UHFFFAOYSA-N	0	0	129.159	0.630	10	30		ACEERN
C#CCCS(=O)(=O)N[C@@H](C)CF	710996560	674005473	/nfs/dbraw/zinc/00/54/73/674005473.db2.gz	LCIZAJYYMCGIBJ-ZETCQYMHSA-N	0	0	193.243	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)OC1CCC1	718198612	674005522	/nfs/dbraw/zinc/00/55/22/674005522.db2.gz	STISXDQPYZGGOT-SSDOTTSWSA-N	0	0	183.207	0.259	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@@H](C)CO1	718406962	674005558	/nfs/dbraw/zinc/00/55/58/674005558.db2.gz	STGFBPNEJDZFCT-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
CC#CC(=O)N(CC)CC	145302403	1169224179	/nfs/dbraw/zinc/22/41/79/1169224179.db2.gz	SLEPFCXDTLQPJB-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
CO[C@@H]1CC[C@H]1N(C)CC#N	724155240	674006108	/nfs/dbraw/zinc/00/61/08/674006108.db2.gz	FLAUCNBSYWAPOE-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)Cc1ccon1	767232038	674007995	/nfs/dbraw/zinc/00/79/95/674007995.db2.gz	LPFOVGNYSZDNIB-MRVPVSSYSA-N	0	0	192.218	0.697	10	30		ACEERN
C#CCN(CC#C)C(=O)C1CC(=O)C1	767186609	674008010	/nfs/dbraw/zinc/00/80/10/674008010.db2.gz	DBYFYXOJPUCDEX-UHFFFAOYSA-N	0	0	189.214	0.061	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)Cc1ccon1	767232043	674008011	/nfs/dbraw/zinc/00/80/11/674008011.db2.gz	LPFOVGNYSZDNIB-QMMMGPOBSA-N	0	0	192.218	0.697	10	30		ACEERN
C#C[C@H](C)N(C)CC(=O)N1CCCC1	769952364	674008518	/nfs/dbraw/zinc/00/85/18/674008518.db2.gz	BEUQBZYYIMXPTN-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
N#CCCCOC(=O)[C@H]1CCC(=O)O1	770496623	674008902	/nfs/dbraw/zinc/00/89/02/674008902.db2.gz	ZRHGWTZLKPPLMM-SSDOTTSWSA-N	0	0	197.190	0.539	10	30		ACEERN
C=C[C@@H](C)OC(=O)C1CN(C(C)=O)C1	788375398	674010043	/nfs/dbraw/zinc/01/00/43/674010043.db2.gz	UYJTWKHWLLJUFQ-SSDOTTSWSA-N	0	0	197.234	0.582	10	30		ACEERN
CNC(=O)CC(=O)OCCCCC#N	789094422	674010070	/nfs/dbraw/zinc/01/00/70/674010070.db2.gz	WGJHSOCLXRCZPV-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1CN(C(C)=O)C1	788364973	674010077	/nfs/dbraw/zinc/01/00/77/674010077.db2.gz	ZDDXTLNWSCCMAL-SSDOTTSWSA-N	0	0	195.218	0.030	10	30		ACEERN
C=C[C@H](C)OC(=O)C1CN(C(C)=O)C1	788375399	674010097	/nfs/dbraw/zinc/01/00/97/674010097.db2.gz	UYJTWKHWLLJUFQ-ZETCQYMHSA-N	0	0	197.234	0.582	10	30		ACEERN
C#C[C@H](C)OC(=O)C1CN(C(C)=O)C1	788364986	674010154	/nfs/dbraw/zinc/01/01/54/674010154.db2.gz	ZDDXTLNWSCCMAL-ZETCQYMHSA-N	0	0	195.218	0.030	10	30		ACEERN
C=CCCCOC(=O)c1cnn(C)n1	792518272	674010375	/nfs/dbraw/zinc/01/03/75/674010375.db2.gz	FUDPGPMSEIQVPW-UHFFFAOYSA-N	0	0	195.222	0.938	10	30		ACEERN
CC#CCCOC(=O)c1cnn(C)n1	792517633	674010377	/nfs/dbraw/zinc/01/03/77/674010377.db2.gz	CAKXFGZBNHEQJA-UHFFFAOYSA-N	0	0	193.206	0.385	10	30		ACEERN
C#CCN(CC#N)Cc1ccnn1C	799199685	674010714	/nfs/dbraw/zinc/01/07/14/674010714.db2.gz	BYUKMLITUCRBDA-UHFFFAOYSA-N	0	0	188.234	0.379	10	30		ACEERN
C#CCN(CC#N)Cc1nccn1C	799199725	674010767	/nfs/dbraw/zinc/01/07/67/674010767.db2.gz	DTCXVXZOGVCAGY-UHFFFAOYSA-N	0	0	188.234	0.379	10	30		ACEERN
C#CCN(CC#N)Cc1cncn1C	799200453	674010785	/nfs/dbraw/zinc/01/07/85/674010785.db2.gz	CDUJRKYABJSDAH-UHFFFAOYSA-N	0	0	188.234	0.379	10	30		ACEERN
C#CCN(CC#N)Cc1nonc1C	799200451	674010869	/nfs/dbraw/zinc/01/08/69/674010869.db2.gz	CAENCEAZBBOSFA-UHFFFAOYSA-N	0	0	190.206	0.337	10	30		ACEERN
C#CCN(CC#N)CCn1cccn1	799199726	674010889	/nfs/dbraw/zinc/01/08/89/674010889.db2.gz	DUHJNRGFAXLZMF-UHFFFAOYSA-N	0	0	188.234	0.342	10	30		ACEERN
C#CCN(CC#N)Cc1ncc(C)o1	799200632	674010955	/nfs/dbraw/zinc/01/09/55/674010955.db2.gz	DORZSUCTRAOQRQ-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H](O)CC[C@H]1C	713718947	674016070	/nfs/dbraw/zinc/01/60/70/674016070.db2.gz	VRLLJUQBCHSGJF-YIZRAAEISA-N	0	0	196.250	0.518	10	30		ACEERN
C=C(C)Cn1ccnn1	145812019	1169230375	/nfs/dbraw/zinc/23/03/75/1169230375.db2.gz	FKUOLQLJTMZXEN-UHFFFAOYSA-N	0	0	123.159	0.854	10	30		ACEERN
O=C(C[C@@H]1C[C@H]1C1CC1)NO	712947819	674013007	/nfs/dbraw/zinc/01/30/07/674013007.db2.gz	WQJCTJZEGSQHMY-BQBZGAKWSA-N	0	0	155.197	0.928	10	30		ACEERN
CN(CCC#N)C(=O)COC1CC1	713211511	674013225	/nfs/dbraw/zinc/01/32/25/674013225.db2.gz	RARNMAWLZCUXSR-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](OC)C12CCC2	713167097	674013381	/nfs/dbraw/zinc/01/33/81/674013381.db2.gz	BDMZEUUXAGKXOE-BDAKNGLRSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC12C3C4C1C1C2C3C41C(=O)OC	757565900	674017020	/nfs/dbraw/zinc/01/70/20/674017020.db2.gz	CKNWZMAUUHXGMY-UHFFFAOYSA-N	0	0	186.210	0.531	10	30		ACEERN
COCC1CC(NC(=O)[C@@H](C)C#N)C1	713947937	674016709	/nfs/dbraw/zinc/01/67/09/674016709.db2.gz	YALSFGDOULFSOJ-UEJVZZJDSA-N	0	0	196.250	0.687	10	30		ACEERN
COCC1CC(NC(=O)[C@H](C)C#N)C1	713947933	674016911	/nfs/dbraw/zinc/01/69/11/674016911.db2.gz	YALSFGDOULFSOJ-AFPNSQJFSA-N	0	0	196.250	0.687	10	30		ACEERN
COC[C@H]1C[C@@H](NC(=O)[C@H](C)C#N)C1	714271252	674017621	/nfs/dbraw/zinc/01/76/21/674017621.db2.gz	YALSFGDOULFSOJ-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
COC[C@H]1C[C@@H](NC(=O)[C@@H](C)C#N)C1	714271253	674017916	/nfs/dbraw/zinc/01/79/16/674017916.db2.gz	YALSFGDOULFSOJ-XHNCKOQMSA-N	0	0	196.250	0.687	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+](C)CCCF	714926007	674018753	/nfs/dbraw/zinc/01/87/53/674018753.db2.gz	STSMOLPJHQIMAN-ZETCQYMHSA-N	0	0	175.203	0.917	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](C)CCCF	714926005	674018984	/nfs/dbraw/zinc/01/89/84/674018984.db2.gz	STSMOLPJHQIMAN-SSDOTTSWSA-N	0	0	175.203	0.917	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ccns1	716378957	674024836	/nfs/dbraw/zinc/02/48/36/674024836.db2.gz	LXVRSRFLGHOACQ-LURJTMIESA-N	0	0	180.232	0.954	10	30		ACEERN
C#CC[C@@H](COC)Nc1cnccn1	716373552	674024863	/nfs/dbraw/zinc/02/48/63/674024863.db2.gz	BDMQQGNJSNSNST-VIFPVBQESA-N	0	0	191.234	0.927	10	30		ACEERN
C#CC[C@H](COC)Nc1cccnn1	716376253	674024905	/nfs/dbraw/zinc/02/49/05/674024905.db2.gz	YSIRDAVAGVHSRG-SECBINFHSA-N	0	0	191.234	0.927	10	30		ACEERN
Cc1c[nH]nc1Cn1cnc(C#N)n1	715490377	674022440	/nfs/dbraw/zinc/02/24/40/674022440.db2.gz	HJUKMFIRZWCMEP-UHFFFAOYSA-N	0	0	188.194	0.230	10	30		ACEERN
C#CC[C@@H](COC)Nc1ncccn1	716375789	674024994	/nfs/dbraw/zinc/02/49/94/674024994.db2.gz	SWOYVGSWFVJGNY-VIFPVBQESA-N	0	0	191.234	0.927	10	30		ACEERN
C#CC[C@@H](COC)NCCC#N	716363982	674024996	/nfs/dbraw/zinc/02/49/96/674024996.db2.gz	SGXDGODYDYMDIW-VIFPVBQESA-N	0	0	166.224	0.528	10	30		ACEERN
C#CC[C@H](COC)Nc1cnccn1	716373551	674025000	/nfs/dbraw/zinc/02/50/00/674025000.db2.gz	BDMQQGNJSNSNST-SECBINFHSA-N	0	0	191.234	0.927	10	30		ACEERN
C#CCN[C@H](C)c1cn(C)nn1	715849897	674022859	/nfs/dbraw/zinc/02/28/59/674022859.db2.gz	GSSTZCHRSMSQNA-SSDOTTSWSA-N	0	0	164.212	0.099	10	30		ACEERN
C#CCC[NH2+][C@@H](C)c1cn(C)nn1	715884679	674022862	/nfs/dbraw/zinc/02/28/62/674022862.db2.gz	POCMKIZTBZZYGX-QMMMGPOBSA-N	0	0	178.239	0.489	10	30		ACEERN
C=CCN[C@@H](C)c1cn(C)nn1	715853978	674022926	/nfs/dbraw/zinc/02/29/26/674022926.db2.gz	UZCFPXYFHZQULD-ZETCQYMHSA-N	0	0	166.228	0.652	10	30		ACEERN
C#CCN[C@@H](C)c1cn(C)nn1	715849898	674022943	/nfs/dbraw/zinc/02/29/43/674022943.db2.gz	GSSTZCHRSMSQNA-ZETCQYMHSA-N	0	0	164.212	0.099	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@H]1C	716437742	674025014	/nfs/dbraw/zinc/02/50/14/674025014.db2.gz	HJVFNUCPRYBQRU-UTINFBMNSA-N	0	0	193.246	0.960	10	30		ACEERN
C=CCN[C@H](C)c1cn(C)nn1	715853976	674023179	/nfs/dbraw/zinc/02/31/79/674023179.db2.gz	UZCFPXYFHZQULD-SSDOTTSWSA-N	0	0	166.228	0.652	10	30		ACEERN
C#CC[C@@H](COC)Nc1cccnn1	716376255	674025034	/nfs/dbraw/zinc/02/50/34/674025034.db2.gz	YSIRDAVAGVHSRG-VIFPVBQESA-N	0	0	191.234	0.927	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ccns1	716378958	674025035	/nfs/dbraw/zinc/02/50/35/674025035.db2.gz	LXVRSRFLGHOACQ-ZCFIWIBFSA-N	0	0	180.232	0.954	10	30		ACEERN
C#CCC[NH2+][C@H](C)c1cn(C)nn1	715884677	674023385	/nfs/dbraw/zinc/02/33/85/674023385.db2.gz	POCMKIZTBZZYGX-MRVPVSSYSA-N	0	0	178.239	0.489	10	30		ACEERN
C#CC[C@H](COC)Nc1ncccn1	716375788	674025055	/nfs/dbraw/zinc/02/50/55/674025055.db2.gz	SWOYVGSWFVJGNY-SECBINFHSA-N	0	0	191.234	0.927	10	30		ACEERN
C#CC[C@H](COC)NC(=O)CC#N	716327890	674023861	/nfs/dbraw/zinc/02/38/61/674023861.db2.gz	MDYZKYHCIFCHBO-MRVPVSSYSA-N	0	0	180.207	0.055	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CC#N	716327891	674024405	/nfs/dbraw/zinc/02/44/05/674024405.db2.gz	MDYZKYHCIFCHBO-QMMMGPOBSA-N	0	0	180.207	0.055	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C	716437729	674024743	/nfs/dbraw/zinc/02/47/43/674024743.db2.gz	HJVFNUCPRYBQRU-AXTSPUMRSA-N	0	0	193.246	0.960	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C	716437735	674024792	/nfs/dbraw/zinc/02/47/92/674024792.db2.gz	HJVFNUCPRYBQRU-SGIHWFKDSA-N	0	0	193.246	0.960	10	30		ACEERN
C#CC[C@H](COC)NCCC#N	716363981	674024795	/nfs/dbraw/zinc/02/47/95/674024795.db2.gz	SGXDGODYDYMDIW-SECBINFHSA-N	0	0	166.224	0.528	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1n[nH]c(C)c1C	716624555	674025442	/nfs/dbraw/zinc/02/54/42/674025442.db2.gz	SNVVDLCNHFTFAY-ZCFIWIBFSA-N	0	0	191.234	0.778	10	30		ACEERN
C#CCONC(=O)c1n[nH]c(C)c1C	716622909	674025480	/nfs/dbraw/zinc/02/54/80/674025480.db2.gz	CUPVAXSEZLYWCR-UHFFFAOYSA-N	0	0	193.206	0.321	10	30		ACEERN
C#CCCNC(=O)c1n[nH]c(C)c1C	716623473	674025562	/nfs/dbraw/zinc/02/55/62/674025562.db2.gz	HOSNHTGQLYEFGX-UHFFFAOYSA-N	0	0	191.234	0.780	10	30		ACEERN
C#CCN(C)C(=O)c1n[nH]c(C)c1C	716624931	674025650	/nfs/dbraw/zinc/02/56/50/674025650.db2.gz	YCQKFJOCDKNOMW-UHFFFAOYSA-N	0	0	191.234	0.732	10	30		ACEERN
C#C[C@H](C)NC(=O)c1n[nH]c(C)c1C	716624552	674025725	/nfs/dbraw/zinc/02/57/25/674025725.db2.gz	SNVVDLCNHFTFAY-LURJTMIESA-N	0	0	191.234	0.778	10	30		ACEERN
CC[C@H](C[C@@H](C)O)NC(=O)[C@@H](C)C#N	716811772	674026153	/nfs/dbraw/zinc/02/61/53/674026153.db2.gz	POYCZZCGLNAFRT-DJLDLDEBSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C[C@H](C)O)NC(=O)CC#N	716811269	674026020	/nfs/dbraw/zinc/02/60/20/674026020.db2.gz	LTEHKHWSOVPYAB-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CC[C@H](COC)NC(=O)NCC	716830949	674026033	/nfs/dbraw/zinc/02/60/33/674026033.db2.gz	ZLJBMWYTIHYWCK-MRVPVSSYSA-N	0	0	184.239	0.344	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)N(C)CC	716841756	674026034	/nfs/dbraw/zinc/02/60/34/674026034.db2.gz	GLYXRHABKAMMKM-VIFPVBQESA-N	0	0	198.266	0.686	10	30		ACEERN
CC[C@@H](C[C@H](C)O)NC(=O)CC#N	716811272	674026049	/nfs/dbraw/zinc/02/60/49/674026049.db2.gz	LTEHKHWSOVPYAB-YUMQZZPRSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CC[C@H](COC)NCc1cc[nH]n1	716830705	674026060	/nfs/dbraw/zinc/02/60/60/674026060.db2.gz	XUIKGPQNHVYJFW-SNVBAGLBSA-N	0	0	193.250	0.538	10	30		ACEERN
CC[C@H](C[C@@H](C)O)NC(=O)CC#N	716811265	674026096	/nfs/dbraw/zinc/02/60/96/674026096.db2.gz	LTEHKHWSOVPYAB-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CC[C@H](COC)NC(=O)NC(C)C	716847859	674026104	/nfs/dbraw/zinc/02/61/04/674026104.db2.gz	WOEIWLXFVQWVKE-SECBINFHSA-N	0	0	198.266	0.732	10	30		ACEERN
C#CC[C@H](COC)NC(=O)NC1CC1	716844846	674026115	/nfs/dbraw/zinc/02/61/15/674026115.db2.gz	PYDFNUNRBDEQTK-SECBINFHSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)NCCC	716848694	674026120	/nfs/dbraw/zinc/02/61/20/674026120.db2.gz	YOTGPWULWPUGAN-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#CC[C@H](COC)NC(=O)NCCC	716848688	674026121	/nfs/dbraw/zinc/02/61/21/674026121.db2.gz	YOTGPWULWPUGAN-SECBINFHSA-N	0	0	198.266	0.734	10	30		ACEERN
C#CC[C@H](COC)NC(=O)N(C)CC	716841754	674026130	/nfs/dbraw/zinc/02/61/30/674026130.db2.gz	GLYXRHABKAMMKM-SECBINFHSA-N	0	0	198.266	0.686	10	30		ACEERN
C#CC[C@H](COC)NCc1cocn1	716817663	674026137	/nfs/dbraw/zinc/02/61/37/674026137.db2.gz	FZOGWGLACSQLRZ-SECBINFHSA-N	0	0	194.234	0.803	10	30		ACEERN
CC[C@H](C[C@H](C)O)NC(=O)[C@@H](C)C#N	716811782	674026143	/nfs/dbraw/zinc/02/61/43/674026143.db2.gz	POYCZZCGLNAFRT-XHNCKOQMSA-N	0	0	198.266	0.812	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)NCC=C	716841834	674026151	/nfs/dbraw/zinc/02/61/51/674026151.db2.gz	HBERFSDEVIXEHU-VIFPVBQESA-N	0	0	196.250	0.510	10	30		ACEERN
C#CC[C@H](COC)NC(=O)N(C)C	716827683	674026159	/nfs/dbraw/zinc/02/61/59/674026159.db2.gz	IAZMIIURDHLFSR-MRVPVSSYSA-N	0	0	184.239	0.296	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)OC	716827334	674026216	/nfs/dbraw/zinc/02/62/16/674026216.db2.gz	GBJQETLDKLMMIV-ZETCQYMHSA-N	0	0	171.196	0.381	10	30		ACEERN
CC[C@@H](C[C@@H](C)O)NC(=O)CC#N	716811270	674026180	/nfs/dbraw/zinc/02/61/80/674026180.db2.gz	LTEHKHWSOVPYAB-SFYZADRCSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CC[C@@H](COC)NCc1ncc[nH]1	716918201	674026680	/nfs/dbraw/zinc/02/66/80/674026680.db2.gz	WAHROTSXJRQMBW-VIFPVBQESA-N	0	0	193.250	0.538	10	30		ACEERN
C#CC[C@H](COC)NCc1ncc[nH]1	716918199	674026727	/nfs/dbraw/zinc/02/67/27/674026727.db2.gz	WAHROTSXJRQMBW-SECBINFHSA-N	0	0	193.250	0.538	10	30		ACEERN
CC#CC(=O)N[C@H](CC)C[C@@H](C)O	716916002	674026854	/nfs/dbraw/zinc/02/68/54/674026854.db2.gz	MRGTUVYDRUAXQB-RKDXNWHRSA-N	0	0	183.251	0.675	10	30		ACEERN
CC#CC(=O)N[C@@H](CC)C[C@H](C)O	716915996	674026873	/nfs/dbraw/zinc/02/68/73/674026873.db2.gz	MRGTUVYDRUAXQB-IUCAKERBSA-N	0	0	183.251	0.675	10	30		ACEERN
CC#CC(=O)N[C@@H](CC)C[C@@H](C)O	716915985	674026882	/nfs/dbraw/zinc/02/68/82/674026882.db2.gz	MRGTUVYDRUAXQB-BDAKNGLRSA-N	0	0	183.251	0.675	10	30		ACEERN
CC#CC(=O)N[C@H](CC)C[C@H](C)O	716915993	674026907	/nfs/dbraw/zinc/02/69/07/674026907.db2.gz	MRGTUVYDRUAXQB-DTWKUNHWSA-N	0	0	183.251	0.675	10	30		ACEERN
CC#CCNC(=O)/C=C\[C@H]1CCCO1	819441493	674030140	/nfs/dbraw/zinc/03/01/40/674030140.db2.gz	HJZRGNAMHPXAPY-JYESYGNLSA-N	0	0	193.246	0.861	10	30		ACEERN
N#CC=C([O-])c1nc(CC[NH3+])cs1	757123997	674027257	/nfs/dbraw/zinc/02/72/57/674027257.db2.gz	MUDFWHGWOYGOQL-UHFFFAOYSA-N	0	0	195.247	0.741	10	30		ACEERN
CCOC(=O)/C(=N/[O-])c1[nH+]ccn1C	757067318	674027331	/nfs/dbraw/zinc/02/73/31/674027331.db2.gz	FGQJRNSHTNYNII-UXBLZVDNSA-N	0	0	197.194	0.162	10	30		ACEERN
C#CCC(CC#C)C(=O)NCC#CC	807172563	674027345	/nfs/dbraw/zinc/02/73/45/674027345.db2.gz	GUAIOVIUCZMAOW-UHFFFAOYSA-N	0	0	187.242	0.789	10	30		ACEERN
CCOC(=O)/C(=N/[O-])c1[nH]cc[nH+]1	757067521	674027349	/nfs/dbraw/zinc/02/73/49/674027349.db2.gz	ZYCFBTGHEDSGOS-BJMVGYQFSA-N	0	0	183.167	0.151	10	30		ACEERN
CC#CCNC(=O)/C=C/[C@H]1CCCO1	819441494	674030221	/nfs/dbraw/zinc/03/02/21/674030221.db2.gz	HJZRGNAMHPXAPY-VQCYPWCPSA-N	0	0	193.246	0.861	10	30		ACEERN
C=CCN(C)C(=O)Nc1cn(C)nn1	813011785	674028168	/nfs/dbraw/zinc/02/81/68/674028168.db2.gz	NMUXMWGCEQEXEA-UHFFFAOYSA-N	0	0	195.226	0.465	10	30		ACEERN
N#CCCOCCOC(=O)C1COC1	815236243	674028677	/nfs/dbraw/zinc/02/86/77/674028677.db2.gz	TXSLFSMGTLZCRL-UHFFFAOYSA-N	0	0	199.206	0.106	10	30		ACEERN
CC#CCNC(=O)/C=C\[C@@H]1CCCO1	819441492	674029867	/nfs/dbraw/zinc/02/98/67/674029867.db2.gz	HJZRGNAMHPXAPY-GFVADAIESA-N	0	0	193.246	0.861	10	30		ACEERN
CC#CCNC(=O)/C=C/[C@@H]1CCCO1	819441491	674029996	/nfs/dbraw/zinc/02/99/96/674029996.db2.gz	HJZRGNAMHPXAPY-FGEFZZPRSA-N	0	0	193.246	0.861	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/[C@H]1CCCO1	819501595	674030142	/nfs/dbraw/zinc/03/01/42/674030142.db2.gz	HUGGYOIDEMGLOF-LOSXEJPUSA-N	0	0	193.246	0.860	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C\[C@@H]1CCCO1	819501596	674030185	/nfs/dbraw/zinc/03/01/85/674030185.db2.gz	HUGGYOIDEMGLOF-QTPDZXDFSA-N	0	0	193.246	0.860	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/[C@@H]1CCCO1	819501594	674030309	/nfs/dbraw/zinc/03/03/09/674030309.db2.gz	HUGGYOIDEMGLOF-CAFLDADYSA-N	0	0	193.246	0.860	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C\[C@H]1CCCO1	819501597	674030310	/nfs/dbraw/zinc/03/03/10/674030310.db2.gz	HUGGYOIDEMGLOF-SMWNKPDJSA-N	0	0	193.246	0.860	10	30		ACEERN
C#C[C@@H](C)NCc1nccnc1OC	824363584	674030470	/nfs/dbraw/zinc/03/04/70/674030470.db2.gz	GYVLJETYIHLIEL-MRVPVSSYSA-N	0	0	191.234	0.597	10	30		ACEERN
C#C[C@H](C)NCc1nccnc1OC	824363585	674030604	/nfs/dbraw/zinc/03/06/04/674030604.db2.gz	GYVLJETYIHLIEL-QMMMGPOBSA-N	0	0	191.234	0.597	10	30		ACEERN
C=CCCNC(=O)[C@]1(C)CCC(=O)N1	824423218	674030631	/nfs/dbraw/zinc/03/06/31/674030631.db2.gz	BMWPILJMLTXGLO-JTQLQIEISA-N	0	0	196.250	0.347	10	30		ACEERN
C#CCNC(=O)Nc1c(C)cnn1C	824379941	674030816	/nfs/dbraw/zinc/03/08/16/674030816.db2.gz	KYSUZASJTUKGNK-UHFFFAOYSA-N	0	0	192.222	0.483	10	30		ACEERN
C=C(Cl)CN1CC(C)(C(N)=O)C1	829044721	674032059	/nfs/dbraw/zinc/03/20/59/674032059.db2.gz	BUZACKBEIMVYTK-UHFFFAOYSA-N	0	0	188.658	0.546	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cn(C)c(=O)[nH]1	829983091	674032612	/nfs/dbraw/zinc/03/26/12/674032612.db2.gz	XRWNSGIMGXUAEC-LURJTMIESA-N	0	0	195.222	0.430	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cn(C)c(=O)[nH]1	829983092	674032650	/nfs/dbraw/zinc/03/26/50/674032650.db2.gz	XRWNSGIMGXUAEC-ZCFIWIBFSA-N	0	0	195.222	0.430	10	30		ACEERN
COC(=O)Cc1ccc(C#N)cc1N	149863028	1169250795	/nfs/dbraw/zinc/25/07/95/1169250795.db2.gz	LVXAGJDKXZAERW-UHFFFAOYSA-N	0	0	190.202	0.856	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@H]1CC[C@@H]1C	831959427	674032759	/nfs/dbraw/zinc/03/27/59/674032759.db2.gz	RFEOGAIMKAMFKI-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CCCO1	831957662	674032784	/nfs/dbraw/zinc/03/27/84/674032784.db2.gz	WMTIONFAYNZUMN-QMMMGPOBSA-N	0	0	171.196	0.087	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@H]1CC[C@H]1C	831959428	674032857	/nfs/dbraw/zinc/03/28/57/674032857.db2.gz	RFEOGAIMKAMFKI-BBBLOLIVSA-N	0	0	195.262	0.939	10	30		ACEERN
CC(C)C#CC(=O)N1CCCO1	831957814	674032862	/nfs/dbraw/zinc/03/28/62/674032862.db2.gz	XZJVMWKFXSBHHL-UHFFFAOYSA-N	0	0	167.208	0.810	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H]1CC[C@H]1C	831959430	674032893	/nfs/dbraw/zinc/03/28/93/674032893.db2.gz	RFEOGAIMKAMFKI-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CCCO1	831957661	674032931	/nfs/dbraw/zinc/03/29/31/674032931.db2.gz	WMTIONFAYNZUMN-MRVPVSSYSA-N	0	0	171.196	0.087	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H]1CC[C@@H]1C	831959429	674032945	/nfs/dbraw/zinc/03/29/45/674032945.db2.gz	RFEOGAIMKAMFKI-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C(C)C	716950601	674033390	/nfs/dbraw/zinc/03/33/90/674033390.db2.gz	PYEDLFDIKRDHJL-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C(C)C	716950603	674033428	/nfs/dbraw/zinc/03/34/28/674033428.db2.gz	PYEDLFDIKRDHJL-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)/C=C/C	716949332	674033644	/nfs/dbraw/zinc/03/36/44/674033644.db2.gz	LUJKDXGETGHPLQ-IWGCBNPKSA-N	0	0	181.235	0.717	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H](C)OC	716961923	674034682	/nfs/dbraw/zinc/03/46/82/674034682.db2.gz	HZAJOTHLUBXAGF-RKDXNWHRSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@@H](COC)NC(C)=O	716951847	674034024	/nfs/dbraw/zinc/03/40/24/674034024.db2.gz	XYGPRPUIEDICNU-QMMMGPOBSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C1CCC1	716964704	674034688	/nfs/dbraw/zinc/03/46/88/674034688.db2.gz	SZOFDMGVPHWADE-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(C)=O	716951839	674034128	/nfs/dbraw/zinc/03/41/28/674034128.db2.gz	XYGPRPUIEDICNU-MRVPVSSYSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CCOC	716962403	674034692	/nfs/dbraw/zinc/03/46/92/674034692.db2.gz	JOILMCRAELCOPX-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@H](C)OC	716961922	674034693	/nfs/dbraw/zinc/03/46/93/674034693.db2.gz	HZAJOTHLUBXAGF-IUCAKERBSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CC1CC1	716961897	674034706	/nfs/dbraw/zinc/03/47/06/674034706.db2.gz	HQAZSNVOCFRLFL-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H]1C[C@@H]1C	716961190	674034901	/nfs/dbraw/zinc/03/49/01/674034901.db2.gz	FSRXYNOIQSFUEO-AEJSXWLSSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CC[C@H](COC)NC(=O)CCOC	716962400	674034674	/nfs/dbraw/zinc/03/46/74/674034674.db2.gz	JOILMCRAELCOPX-SECBINFHSA-N	0	0	199.250	0.177	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C1(C)CC1	716960676	674034679	/nfs/dbraw/zinc/03/46/79/674034679.db2.gz	CUMJDGYNRHNESO-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1C	716961194	674034641	/nfs/dbraw/zinc/03/46/41/674034641.db2.gz	FSRXYNOIQSFUEO-IVZWLZJFSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CC[C@H](COC)NC(=O)CC1CC1	716961900	674034649	/nfs/dbraw/zinc/03/46/49/674034649.db2.gz	HQAZSNVOCFRLFL-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C1CCC1	716964706	674034660	/nfs/dbraw/zinc/03/46/60/674034660.db2.gz	SZOFDMGVPHWADE-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H](C)OC	716961921	674034666	/nfs/dbraw/zinc/03/46/66/674034666.db2.gz	HZAJOTHLUBXAGF-DTWKUNHWSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C1(C)CC1	716960675	674034708	/nfs/dbraw/zinc/03/47/08/674034708.db2.gz	CUMJDGYNRHNESO-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H]1C[C@H]1C	716961197	674034723	/nfs/dbraw/zinc/03/47/23/674034723.db2.gz	FSRXYNOIQSFUEO-OPRDCNLKSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CC[C@H](COC)NC(=O)COCC	716966207	674034822	/nfs/dbraw/zinc/03/48/22/674034822.db2.gz	XQCNYVNGUIWAKP-SECBINFHSA-N	0	0	199.250	0.177	10	30		ACEERN
C#CCONC(=O)[C@@H](C)CC#N	855606808	674039548	/nfs/dbraw/zinc/03/95/48/674039548.db2.gz	QMVJFWOJCGRJHI-ZETCQYMHSA-N	0	0	166.180	0.217	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)COCC	716966210	674034962	/nfs/dbraw/zinc/03/49/62/674034962.db2.gz	XQCNYVNGUIWAKP-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H]1C[C@H]1C	716961192	674035020	/nfs/dbraw/zinc/03/50/20/674035020.db2.gz	FSRXYNOIQSFUEO-BBBLOLIVSA-N	0	0	195.262	0.797	10	30		ACEERN
C=CCCC(=O)NC1CC(=O)C1	716970505	674035042	/nfs/dbraw/zinc/03/50/42/674035042.db2.gz	GUIMOGJTQGKZFR-UHFFFAOYSA-N	0	0	167.208	0.800	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@@H](C)OC	716961919	674035061	/nfs/dbraw/zinc/03/50/61/674035061.db2.gz	HZAJOTHLUBXAGF-BDAKNGLRSA-N	0	0	199.250	0.176	10	30		ACEERN
C#CCCOC(=O)C[C@@H](O)CC	837808972	674035064	/nfs/dbraw/zinc/03/50/64/674035064.db2.gz	LZXGGEKSGBCLMY-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCONC(=O)/C=C\C1CC1	855606603	674039557	/nfs/dbraw/zinc/03/95/57/674039557.db2.gz	LCUSZZSFXOOQCI-WAYWQWQTSA-N	0	0	165.192	0.634	10	30		ACEERN
C#CCONC(=O)CC1(C#N)CC1	855606186	674039571	/nfs/dbraw/zinc/03/95/71/674039571.db2.gz	BNCWTUMIKGMZJY-UHFFFAOYSA-N	0	0	178.191	0.361	10	30		ACEERN
N#C[C@H]1COCCN1C(=O)C1(F)CC1	843556509	674035365	/nfs/dbraw/zinc/03/53/65/674035365.db2.gz	HYWATCNLANLUDD-ZETCQYMHSA-N	0	0	198.197	0.239	10	30		ACEERN
C#CCCCNC(=O)C1(OC)CC1	843554472	674035389	/nfs/dbraw/zinc/03/53/89/674035389.db2.gz	MAPKBKOXYISNKO-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1(F)CC1	843569409	674035416	/nfs/dbraw/zinc/03/54/16/674035416.db2.gz	BOYRSPROLDNEGN-YFKPBYRVSA-N	0	0	156.160	0.517	10	30		ACEERN
C#CCCNC(=O)C1(F)CC1	843549681	674035434	/nfs/dbraw/zinc/03/54/34/674035434.db2.gz	WCJQPJSQAJOGEJ-UHFFFAOYSA-N	0	0	155.172	0.628	10	30		ACEERN
C#CCN(CC#C)C(=O)C1(F)CC1	843559388	674035520	/nfs/dbraw/zinc/03/55/20/674035520.db2.gz	RPYGEKNKSTUZAV-UHFFFAOYSA-N	0	0	179.194	0.584	10	30		ACEERN
N#C[C@@H]1COCCN1C(=O)C1(F)CC1	843556508	674035522	/nfs/dbraw/zinc/03/55/22/674035522.db2.gz	HYWATCNLANLUDD-SSDOTTSWSA-N	0	0	198.197	0.239	10	30		ACEERN
N#CC1(NC(=O)C2(F)CC2)CC1	843567741	674035579	/nfs/dbraw/zinc/03/55/79/674035579.db2.gz	GAZJVJZJJYHJSL-UHFFFAOYSA-N	0	0	168.171	0.661	10	30		ACEERN
CC(C)(C#N)NC(=O)C1(F)CC1	843568381	674035586	/nfs/dbraw/zinc/03/55/86/674035586.db2.gz	YVIGEUIXSOFBJZ-UHFFFAOYSA-N	0	0	170.187	0.907	10	30		ACEERN
C=CCOCCNC(=O)C1(F)CC1	843574820	674035665	/nfs/dbraw/zinc/03/56/65/674035665.db2.gz	FRJWBZOWUHTSLN-UHFFFAOYSA-N	0	0	187.214	0.807	10	30		ACEERN
C#CCN(CC#CC)C(=O)C1(F)CC1	843557409	674035732	/nfs/dbraw/zinc/03/57/32/674035732.db2.gz	WFQINYSGRQNJLY-UHFFFAOYSA-N	0	0	193.221	0.974	10	30		ACEERN
N#CCN(CC#N)C(=O)C1(F)CC1	843550492	674035981	/nfs/dbraw/zinc/03/59/81/674035981.db2.gz	CUSPGZQKBHOAGV-UHFFFAOYSA-N	0	0	181.170	0.364	10	30		ACEERN
C#CCCNC(=O)C1(OC)CC1	843549123	674036032	/nfs/dbraw/zinc/03/60/32/674036032.db2.gz	PNVLSYBLNJPZMK-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@](C)(CC)CO	847896739	674036644	/nfs/dbraw/zinc/03/66/44/674036644.db2.gz	KRTNMOPICRJNFE-ONGXEEELSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@](C)(CC)CO	847896736	674036718	/nfs/dbraw/zinc/03/67/18/674036718.db2.gz	KRTNMOPICRJNFE-GXSJLCMTSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@](C)(CC)CO	847896738	674036724	/nfs/dbraw/zinc/03/67/24/674036724.db2.gz	KRTNMOPICRJNFE-MWLCHTKSSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@](C)(CC)CO	847896737	674036733	/nfs/dbraw/zinc/03/67/33/674036733.db2.gz	KRTNMOPICRJNFE-KOLCDFICSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850953488	674037238	/nfs/dbraw/zinc/03/72/38/674037238.db2.gz	ALGMTMXVHIOUMY-AXTSPUMRSA-N	0	0	194.230	0.834	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850953489	674037270	/nfs/dbraw/zinc/03/72/70/674037270.db2.gz	ALGMTMXVHIOUMY-IMSYWVGJSA-N	0	0	194.230	0.834	10	30		ACEERN
C[C@H](CO)N=NC1COC2(CCC2)C1	853316542	674037575	/nfs/dbraw/zinc/03/75/75/674037575.db2.gz	ULKLNKJVHFBGAL-MRVPVSSYSA-N	0	0	198.266	0.656	10	30		ACEERN
C[C@@H](CO)NN=C1CO[C@@H](C2CC2)C1	853315552	674037632	/nfs/dbraw/zinc/03/76/32/674037632.db2.gz	WCPXFJAJJXNRSJ-OIBJUYFYSA-N	0	0	198.266	0.512	10	30		ACEERN
CC[C@@H]1CC(=NN[C@@H](C)CO)CO1	853313559	674037657	/nfs/dbraw/zinc/03/76/57/674037657.db2.gz	DQYISVXLMPKAJO-IONNQARKSA-N	0	0	186.255	0.512	10	30		ACEERN
C[C@@H](CO)N=NC1COC2(CCC2)C1	853316543	674037691	/nfs/dbraw/zinc/03/76/91/674037691.db2.gz	ULKLNKJVHFBGAL-QMMMGPOBSA-N	0	0	198.266	0.656	10	30		ACEERN
CC[C@H]1CC(=NN[C@H](C)CO)CO1	853313555	674037746	/nfs/dbraw/zinc/03/77/46/674037746.db2.gz	DQYISVXLMPKAJO-APPZFPTMSA-N	0	0	186.255	0.512	10	30		ACEERN
CC[C@@H]1CC(=NN[C@H](C)CO)CO1	853313561	674037767	/nfs/dbraw/zinc/03/77/67/674037767.db2.gz	DQYISVXLMPKAJO-VXNVDRBHSA-N	0	0	186.255	0.512	10	30		ACEERN
C[C@@H](CO)NN=C1CO[C@H](C2CC2)C1	853315554	674037831	/nfs/dbraw/zinc/03/78/31/674037831.db2.gz	WCPXFJAJJXNRSJ-XVKPBYJWSA-N	0	0	198.266	0.512	10	30		ACEERN
C[C@H](CO)NN=C1CO[C@@H](C2CC2)C1	853315551	674037848	/nfs/dbraw/zinc/03/78/48/674037848.db2.gz	WCPXFJAJJXNRSJ-GMSGAONNSA-N	0	0	198.266	0.512	10	30		ACEERN
OCCN=NC1COC2(CCC2)C1	853351646	674037867	/nfs/dbraw/zinc/03/78/67/674037867.db2.gz	OUERKSDZBYFKMS-UHFFFAOYSA-N	0	0	184.239	0.267	10	30		ACEERN
C[C@H](CO)N=NC1CO[C@H](C2CC2)C1	853315553	674037890	/nfs/dbraw/zinc/03/78/90/674037890.db2.gz	WCPXFJAJJXNRSJ-XCBNKYQSSA-N	0	0	198.266	0.512	10	30		ACEERN
CC[C@H]1CC(=NN[C@@H](C)CO)CO1	853313558	674037894	/nfs/dbraw/zinc/03/78/94/674037894.db2.gz	DQYISVXLMPKAJO-CBAPKCEASA-N	0	0	186.255	0.512	10	30		ACEERN
C#CCCCC(=O)N1CCOC1	854806789	674039075	/nfs/dbraw/zinc/03/90/75/674039075.db2.gz	AIAPDUUDUQQAPB-UHFFFAOYSA-N	0	0	167.208	0.606	10	30		ACEERN
C#CCO[N-]C(=O)C[N@H+]1CC[C@@H](C)C1	855606661	674039332	/nfs/dbraw/zinc/03/93/32/674039332.db2.gz	NAKSZLCIFVGYBH-SECBINFHSA-N	0	0	196.250	0.009	10	30		ACEERN
C#CCONC(=O)CCc1ccon1	855606195	674039355	/nfs/dbraw/zinc/03/93/55/674039355.db2.gz	CBPIULIVOASETQ-UHFFFAOYSA-N	0	0	194.190	0.288	10	30		ACEERN
C#CCO[N-]C(=O)C[NH+]1CC(C)(C)C1	855606937	674039364	/nfs/dbraw/zinc/03/93/64/674039364.db2.gz	SCKGWLKAWDITAQ-UHFFFAOYSA-N	0	0	196.250	0.009	10	30		ACEERN
C#CCONC(=O)/C=C/[C@H]1CCCO1	855606829	674039410	/nfs/dbraw/zinc/03/94/10/674039410.db2.gz	QZDRYMZCCNQVDZ-VUHVRTRXSA-N	0	0	195.218	0.403	10	30		ACEERN
C#CCO[N-]C(=O)C[N@H+]1CC[C@H](C)C1	855606662	674039414	/nfs/dbraw/zinc/03/94/14/674039414.db2.gz	NAKSZLCIFVGYBH-VIFPVBQESA-N	0	0	196.250	0.009	10	30		ACEERN
C#CCONC(=O)/C=C/[C@@H]1CCCO1	855606826	674039464	/nfs/dbraw/zinc/03/94/64/674039464.db2.gz	QZDRYMZCCNQVDZ-CYNONHLPSA-N	0	0	195.218	0.403	10	30		ACEERN
C#CCONC(=O)/C=C/C1CC1	855606601	674039473	/nfs/dbraw/zinc/03/94/73/674039473.db2.gz	LCUSZZSFXOOQCI-AATRIKPKSA-N	0	0	165.192	0.634	10	30		ACEERN
C#CCONC(=O)/C=C\[C@@H]1CCCO1	855606828	674039544	/nfs/dbraw/zinc/03/95/44/674039544.db2.gz	QZDRYMZCCNQVDZ-UDIARPCQSA-N	0	0	195.218	0.403	10	30		ACEERN
C#CCONC(=O)c1nc(C)oc1C	855606407	674039514	/nfs/dbraw/zinc/03/95/14/674039514.db2.gz	HLIBGXSFSPWCIU-UHFFFAOYSA-N	0	0	194.190	0.586	10	30		ACEERN
C#CCONC(=O)/C=C\[C@H]1CCCO1	855606827	674039516	/nfs/dbraw/zinc/03/95/16/674039516.db2.gz	QZDRYMZCCNQVDZ-SSJHQANKSA-N	0	0	195.218	0.403	10	30		ACEERN
C#CCONC(=O)[C@H](C)CC#N	855606807	674039495	/nfs/dbraw/zinc/03/94/95/674039495.db2.gz	QMVJFWOJCGRJHI-SSDOTTSWSA-N	0	0	166.180	0.217	10	30		ACEERN
C#CCONC(=O)[C@@H]1CC[C@H](OC)C1	855606779	674039517	/nfs/dbraw/zinc/03/95/17/674039517.db2.gz	PGBUIBHRBVQDEN-BDAKNGLRSA-N	0	0	197.234	0.483	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)OCCC	859186273	674039986	/nfs/dbraw/zinc/03/99/86/674039986.db2.gz	GYZZNDLGCBMZMZ-VIFPVBQESA-N	0	0	197.234	0.867	10	30		ACEERN
C#CCCOC(=O)N1CC(C)(CO)C1	859179624	674040116	/nfs/dbraw/zinc/04/01/16/674040116.db2.gz	ULGLMMNCPKQVAA-UHFFFAOYSA-N	0	0	197.234	0.461	10	30		ACEERN
C#CCCOC(=O)N[C@H]1C[C@@](C)(O)C1	859193285	674040262	/nfs/dbraw/zinc/04/02/62/674040262.db2.gz	TXNJLLRQYLUQSC-WAAGHKOSSA-N	0	0	197.234	0.649	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)OCCC	859186272	674040365	/nfs/dbraw/zinc/04/03/65/674040365.db2.gz	GYZZNDLGCBMZMZ-SECBINFHSA-N	0	0	197.234	0.867	10	30		ACEERN
COCC#CCOC(=O)C12CC(C1)C2	860271080	674040758	/nfs/dbraw/zinc/04/07/58/674040758.db2.gz	VRLNJTHDJQPSSU-UHFFFAOYSA-N	0	0	194.230	0.980	10	30		ACEERN
CC[C@H](C#N)OC(=O)c1cccnn1	860262606	674040770	/nfs/dbraw/zinc/04/07/70/674040770.db2.gz	FPACPEIJDCUOEO-SSDOTTSWSA-N	0	0	191.190	0.936	10	30		ACEERN
CC[C@@H](C#N)OC(=O)c1cccnn1	860262607	674040726	/nfs/dbraw/zinc/04/07/26/674040726.db2.gz	FPACPEIJDCUOEO-ZETCQYMHSA-N	0	0	191.190	0.936	10	30		ACEERN
N#CCCCOC(=O)c1cccnn1	860261948	674040906	/nfs/dbraw/zinc/04/09/06/674040906.db2.gz	QRRLXKJZIJAIHF-UHFFFAOYSA-N	0	0	191.190	0.937	10	30		ACEERN
C#CCCCC(C)=NNCCO	863115314	674041535	/nfs/dbraw/zinc/04/15/35/674041535.db2.gz	KOCUVLMPVFCLOA-UHFFFAOYSA-N	0	0	168.240	0.748	10	30		ACEERN
CC(=NNCCO)C1CC(F)(F)C1	863115312	674041536	/nfs/dbraw/zinc/04/15/36/674041536.db2.gz	KMKJNQGMIAEETK-UHFFFAOYSA-N	0	0	192.209	0.990	10	30		ACEERN
OCCNN=Cc1ccnc(F)c1	863115245	674041542	/nfs/dbraw/zinc/04/15/42/674041542.db2.gz	IEIIMXUCJWOORT-UHFFFAOYSA-N	0	0	183.186	0.137	10	30		ACEERN
C=C(C)CNS(=O)(=O)C(C)C	160351549	1169260369	/nfs/dbraw/zinc/26/03/69/1169260369.db2.gz	TYJFKMZHLUJFJO-UHFFFAOYSA-N	0	0	177.269	0.890	10	30		ACEERN
C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]OC	876705770	674042206	/nfs/dbraw/zinc/04/22/06/674042206.db2.gz	AZZHTCFGTYBDJL-RXMQYKEDSA-N	0	0	178.619	0.134	10	30		ACEERN
C=C(Cl)C[C@H]([NH3+])C(=O)[N-]OC	876705776	674042231	/nfs/dbraw/zinc/04/22/31/674042231.db2.gz	AZZHTCFGTYBDJL-YFKPBYRVSA-N	0	0	178.619	0.134	10	30		ACEERN
CC(C)n1ncnc1CNCCC#N	877483592	674043002	/nfs/dbraw/zinc/04/30/02/674043002.db2.gz	OPKPAAUBPGMWGH-UHFFFAOYSA-N	0	0	193.254	0.862	10	30		ACEERN
C#CCNS(=O)(=O)C1CCCC1	160987357	1169262358	/nfs/dbraw/zinc/26/23/58/1169262358.db2.gz	QZLRJPUJHWJQIT-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
C=CCn1cnccc1=O	162081258	1169263644	/nfs/dbraw/zinc/26/36/44/1169263644.db2.gz	PUWMJCBDSDEAHF-UHFFFAOYSA-N	0	0	136.154	0.429	10	30		ACEERN
C=CCCNS(=O)(=O)C(C)C	161872480	1169264986	/nfs/dbraw/zinc/26/49/86/1169264986.db2.gz	XCVJNQRPFUQPQS-UHFFFAOYSA-N	0	0	177.269	0.890	10	30		ACEERN
CC#CC(=O)NCC[C@H](O)C(F)F	717302007	674046126	/nfs/dbraw/zinc/04/61/26/674046126.db2.gz	APXBUZKFQDXYNH-LURJTMIESA-N	0	0	191.177	0.142	10	30		ACEERN
CC#CC(=O)NCC[C@@H](O)C(F)F	717302013	674046130	/nfs/dbraw/zinc/04/61/30/674046130.db2.gz	APXBUZKFQDXYNH-ZCFIWIBFSA-N	0	0	191.177	0.142	10	30		ACEERN
C=C(C)COC(=O)C[C@H]1CCNC1=O	884922130	674046264	/nfs/dbraw/zinc/04/62/64/674046264.db2.gz	OIECILGUHBXLRA-MRVPVSSYSA-N	0	0	197.234	0.632	10	30		ACEERN
C=CCOC(=O)C[C@@H]1CCNC1=O	884919632	674046314	/nfs/dbraw/zinc/04/63/14/674046314.db2.gz	RRKXHTIIMUENRP-ZETCQYMHSA-N	0	0	183.207	0.242	10	30		ACEERN
C=CCCOC(=O)C[C@H]1CCNC1=O	884913049	674046356	/nfs/dbraw/zinc/04/63/56/674046356.db2.gz	LBUPQXZOQFQBCD-MRVPVSSYSA-N	0	0	197.234	0.632	10	30		ACEERN
CC#CCOC(=O)C[C@H]1CCNC1=O	884919799	674046507	/nfs/dbraw/zinc/04/65/07/674046507.db2.gz	UOHYOYIJXAQEPY-MRVPVSSYSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CCCOC(=O)C[C@@H]1CCNC1=O	884917639	674046668	/nfs/dbraw/zinc/04/66/68/674046668.db2.gz	JYGWKIUYPUWBCA-QMMMGPOBSA-N	0	0	195.218	0.079	10	30		ACEERN
C=C(C)COC(=O)C[C@@H]1CCNC1=O	884922131	674046699	/nfs/dbraw/zinc/04/66/99/674046699.db2.gz	OIECILGUHBXLRA-QMMMGPOBSA-N	0	0	197.234	0.632	10	30		ACEERN
CC#CCOC(=O)C[C@@H]1CCNC1=O	884919800	674046723	/nfs/dbraw/zinc/04/67/23/674046723.db2.gz	UOHYOYIJXAQEPY-QMMMGPOBSA-N	0	0	195.218	0.079	10	30		ACEERN
C=CCCOC(=O)C[C@@H]1CCNC1=O	884913050	674046728	/nfs/dbraw/zinc/04/67/28/674046728.db2.gz	LBUPQXZOQFQBCD-QMMMGPOBSA-N	0	0	197.234	0.632	10	30		ACEERN
C=CCOC(=O)C[C@H]1CCNC1=O	884919631	674046798	/nfs/dbraw/zinc/04/67/98/674046798.db2.gz	RRKXHTIIMUENRP-SSDOTTSWSA-N	0	0	183.207	0.242	10	30		ACEERN
C#CCCOC(=O)C[C@H]1CCNC1=O	884917638	674046803	/nfs/dbraw/zinc/04/68/03/674046803.db2.gz	JYGWKIUYPUWBCA-MRVPVSSYSA-N	0	0	195.218	0.079	10	30		ACEERN
N#CCNS(=O)(=O)C1CCCC1	162229890	1169266033	/nfs/dbraw/zinc/26/60/33/1169266033.db2.gz	FBFKDAWXYZBSDV-UHFFFAOYSA-N	0	0	188.252	0.372	10	30		ACEERN
C=C[C@H](CO)Nc1cc(C)cnn1	717529512	674047680	/nfs/dbraw/zinc/04/76/80/674047680.db2.gz	SZCPROMYOIYUBW-MRVPVSSYSA-N	0	0	179.223	0.744	10	30		ACEERN
CCN(CC)C(=O)NCC#CCO	717563184	674048387	/nfs/dbraw/zinc/04/83/87/674048387.db2.gz	GWFDAKRHKRBDMJ-UHFFFAOYSA-N	0	0	184.239	0.034	10	30		ACEERN
CC#CC(=O)N[C@@H](CO)C1CCC1	717643102	674048394	/nfs/dbraw/zinc/04/83/94/674048394.db2.gz	QKGQDEGXVWOGEC-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)N[C@H](CO)C1CCC1	717643101	674048514	/nfs/dbraw/zinc/04/85/14/674048514.db2.gz	QKGQDEGXVWOGEC-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC(C)(C)CO1	717645649	674048520	/nfs/dbraw/zinc/04/85/20/674048520.db2.gz	KPEZGIGSINKYTJ-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)NC[C@H]1CC(C)(C)CO1	717645648	674048531	/nfs/dbraw/zinc/04/85/31/674048531.db2.gz	KPEZGIGSINKYTJ-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
CC1(C)CO[C@@H](CNC(=O)CC#N)C1	717646556	674048618	/nfs/dbraw/zinc/04/86/18/674048618.db2.gz	NZSXVBXDTKEAAB-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@@H](C)NC(=O)COC1CC1	717688007	674049077	/nfs/dbraw/zinc/04/90/77/674049077.db2.gz	LJXQGVCNJGVFHQ-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C=CC[C@H](CO)NC(=O)COC1CC1	717714211	674049085	/nfs/dbraw/zinc/04/90/85/674049085.db2.gz	MZOAFZSZLFOCQC-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CCN(CC)C(=O)COC1CC1	717700676	674049092	/nfs/dbraw/zinc/04/90/92/674049092.db2.gz	FPVAFYTVWKSMBP-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C#C[C@H](CC)NC(=O)COC1CC1	717703610	674049104	/nfs/dbraw/zinc/04/91/04/674049104.db2.gz	VCHLCKSEFRFVSB-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CCNS(=O)(=O)C1CCC1	717688016	674049129	/nfs/dbraw/zinc/04/91/29/674049129.db2.gz	LLKUEYRXBJHVKN-UHFFFAOYSA-N	0	0	175.253	0.644	10	30		ACEERN
C=C(C)CNC(=O)COC1CC1	717692922	674049141	/nfs/dbraw/zinc/04/91/41/674049141.db2.gz	WIQNEYFTOIWRHG-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
C#CCCNC(=O)COC1CC1	717691512	674049295	/nfs/dbraw/zinc/04/92/95/674049295.db2.gz	ZFPKOLSAKWMNIL-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C=CCNC(=O)COC1CC1	717692930	674049369	/nfs/dbraw/zinc/04/93/69/674049369.db2.gz	WLQIDQMOLKPTER-UHFFFAOYSA-N	0	0	155.197	0.468	10	30		ACEERN
C#C[C@@H](CC)NC(=O)COC1CC1	717703612	674049409	/nfs/dbraw/zinc/04/94/09/674049409.db2.gz	VCHLCKSEFRFVSB-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@H](C)NC(=O)COC1CC1	717688010	674049521	/nfs/dbraw/zinc/04/95/21/674049521.db2.gz	LJXQGVCNJGVFHQ-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CCCNC(=O)COC1CC1	717703640	674049528	/nfs/dbraw/zinc/04/95/28/674049528.db2.gz	VPLUUJBXANCUFU-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCN(C)C(=O)COC1CC1	717691392	674049538	/nfs/dbraw/zinc/04/95/38/674049538.db2.gz	YJBDNOBSPFLVDA-UHFFFAOYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCCCNC(=O)COC1CC1	717690883	674049565	/nfs/dbraw/zinc/04/95/65/674049565.db2.gz	WEAPJVDQMOPNCP-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#C[C@H](NC(=O)COC1CC1)C(C)C	717702273	674049569	/nfs/dbraw/zinc/04/95/69/674049569.db2.gz	OJVZBLWWZCRORM-JTQLQIEISA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(C)(C)NC(=O)COC1CC1	717702984	674049633	/nfs/dbraw/zinc/04/96/33/674049633.db2.gz	RDDKTYWUZYBPJF-UHFFFAOYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@@H](NC(=O)COC1CC1)C(C)C	717702274	674049659	/nfs/dbraw/zinc/04/96/59/674049659.db2.gz	OJVZBLWWZCRORM-SNVBAGLBSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1CC	717783670	674050943	/nfs/dbraw/zinc/05/09/43/674050943.db2.gz	MMEPPHATOJXTCW-OPRDCNLKSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@@H]1CC1(C)C	717773673	674051176	/nfs/dbraw/zinc/05/11/76/674051176.db2.gz	GLMAKCAAXQAKBE-BDAKNGLRSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CC[C@@H](CO)NCc1cc(C)no1	717760060	674051203	/nfs/dbraw/zinc/05/12/03/674051203.db2.gz	KOLJAOURUIEJRC-VIFPVBQESA-N	0	0	194.234	0.457	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@@H]1CC1(C)C	717773677	674051215	/nfs/dbraw/zinc/05/12/15/674051215.db2.gz	GLMAKCAAXQAKBE-IUCAKERBSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CC[C@H](CO)NCc1cc(C)no1	717760052	674051284	/nfs/dbraw/zinc/05/12/84/674051284.db2.gz	KOLJAOURUIEJRC-SECBINFHSA-N	0	0	194.234	0.457	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)C1CC(C)C1	717813241	674051597	/nfs/dbraw/zinc/05/15/97/674051597.db2.gz	IFLJZIUPKCXHOH-RTBKNWGFSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@H]1CC12CC2	717827745	674051613	/nfs/dbraw/zinc/05/16/13/674051613.db2.gz	AYJXAVCRQUROJZ-RKDXNWHRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@@H]1CC12CC2	717827735	674051732	/nfs/dbraw/zinc/05/17/32/674051732.db2.gz	AYJXAVCRQUROJZ-BDAKNGLRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CC[C@@H](CO)Nc1nccnc1F	717794967	674051756	/nfs/dbraw/zinc/05/17/56/674051756.db2.gz	QVSRPFZOHHVZGG-ZETCQYMHSA-N	0	0	195.197	0.412	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@H]1CC12CC2	717827739	674051809	/nfs/dbraw/zinc/05/18/09/674051809.db2.gz	AYJXAVCRQUROJZ-DTWKUNHWSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@@H]1CC12CC2	717827742	674051903	/nfs/dbraw/zinc/05/19/03/674051903.db2.gz	AYJXAVCRQUROJZ-IUCAKERBSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CC[C@@H](CO)NCc1cocn1	717828383	674051949	/nfs/dbraw/zinc/05/19/49/674051949.db2.gz	GTDINSUKFKFBJR-QMMMGPOBSA-N	0	0	180.207	0.148	10	30		ACEERN
C#CC[C@H](CO)NCc1cocn1	717828381	674051954	/nfs/dbraw/zinc/05/19/54/674051954.db2.gz	GTDINSUKFKFBJR-MRVPVSSYSA-N	0	0	180.207	0.148	10	30		ACEERN
C#CC[C@H](CO)NC(=O)C1CC(C)C1	717813243	674051993	/nfs/dbraw/zinc/05/19/93/674051993.db2.gz	IFLJZIUPKCXHOH-UDNWOFFPSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CC[C@H](CO)Nc1nccnc1F	717794965	674051996	/nfs/dbraw/zinc/05/19/96/674051996.db2.gz	QVSRPFZOHHVZGG-SSDOTTSWSA-N	0	0	195.197	0.412	10	30		ACEERN
C#CCN(C)C(=O)/C=C/C	164460295	1169271890	/nfs/dbraw/zinc/27/18/90/1169271890.db2.gz	PIZXOEZCPSBPEZ-GQCTYLIASA-N	0	0	137.182	0.654	10	30		ACEERN
C=CCS(=O)(=O)N1CCCCO1	164242895	1169272218	/nfs/dbraw/zinc/27/22/18/1169272218.db2.gz	SVUXENXEZFHNDU-UHFFFAOYSA-N	0	0	191.252	0.530	10	30		ACEERN
CC(=O)CN1CCO[C@@](C)(C#N)C1	933612399	674055920	/nfs/dbraw/zinc/05/59/20/674055920.db2.gz	XIUIYKRUDXMRCN-VIFPVBQESA-N	0	0	182.223	0.190	10	30		ACEERN
CC#CCN(C)[C@@H]1CCN(OC)C1=O	930590382	674054273	/nfs/dbraw/zinc/05/42/73/674054273.db2.gz	SMNAAKLQWDEIJI-SECBINFHSA-N	0	0	196.250	0.104	10	30		ACEERN
CC#CCN(C)[C@H]1CCN(OC)C1=O	930590383	674054296	/nfs/dbraw/zinc/05/42/96/674054296.db2.gz	SMNAAKLQWDEIJI-VIFPVBQESA-N	0	0	196.250	0.104	10	30		ACEERN
C=C(COC1COC1)C(=O)OCC	165327114	1169273656	/nfs/dbraw/zinc/27/36/56/1169273656.db2.gz	MXCIKRKACXNMNE-UHFFFAOYSA-N	0	0	186.207	0.521	10	30		ACEERN
N#CC[C@@H](O)CN1CC[C@@H](F)C1	930602847	674054860	/nfs/dbraw/zinc/05/48/60/674054860.db2.gz	FALKJJOQFRLRFR-HTQZYQBOSA-N	0	0	172.203	0.305	10	30		ACEERN
N#CC[C@@H](O)CN1CC[C@H](F)C1	930602848	674054895	/nfs/dbraw/zinc/05/48/95/674054895.db2.gz	FALKJJOQFRLRFR-JGVFFNPUSA-N	0	0	172.203	0.305	10	30		ACEERN
CC(=O)CN1CCO[C@](C)(C#N)C1	933612396	674055641	/nfs/dbraw/zinc/05/56/41/674055641.db2.gz	XIUIYKRUDXMRCN-SECBINFHSA-N	0	0	182.223	0.190	10	30		ACEERN
C#CCCCNC(=O)CC1(C)COC1	933689754	674055696	/nfs/dbraw/zinc/05/56/96/674055696.db2.gz	AMPUAKVHRIHYFQ-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C=CC[C@@H]1CCN1CC(=O)NCC#N	934468724	674056266	/nfs/dbraw/zinc/05/62/66/674056266.db2.gz	HYPDWGVCPIGMAM-SECBINFHSA-N	0	0	193.250	0.277	10	30		ACEERN
C=CC[C@H]1CCN1CC(=O)NCC#N	934468725	674056765	/nfs/dbraw/zinc/05/67/65/674056765.db2.gz	HYPDWGVCPIGMAM-VIFPVBQESA-N	0	0	193.250	0.277	10	30		ACEERN
N#Cc1ccc(N)c(OC2COC2)c1	165343442	1169275779	/nfs/dbraw/zinc/27/57/79/1169275779.db2.gz	PDJAOIBDBJVCRY-UHFFFAOYSA-N	0	0	190.202	0.918	10	30		ACEERN
N#CCC(=O)NC1CC2(CSC2)C1	717898363	674057117	/nfs/dbraw/zinc/05/71/17/674057117.db2.gz	IKZFHNIKHJOFKX-UHFFFAOYSA-N	0	0	196.275	0.912	10	30		ACEERN
C#CCC[C@H](O)CNC(=O)NCC=C	717900681	674057144	/nfs/dbraw/zinc/05/71/44/674057144.db2.gz	SYUNGJKDMUDWNI-VIFPVBQESA-N	0	0	196.250	0.246	10	30		ACEERN
C#CCC[C@@H](O)CNC(=O)NCC=C	717900680	674057227	/nfs/dbraw/zinc/05/72/27/674057227.db2.gz	SYUNGJKDMUDWNI-SECBINFHSA-N	0	0	196.250	0.246	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@H]1C=CCC1	718193227	674060321	/nfs/dbraw/zinc/06/03/21/674060321.db2.gz	KSHNUHRWDZXLTN-VHSXEESVSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)Nc1ncncc1Cl	718216642	674061103	/nfs/dbraw/zinc/06/11/03/674061103.db2.gz	DPEUMJFJRWOFEQ-ZCFIWIBFSA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@H](CO)NC(=O)OC1CCCC1	718193764	674061104	/nfs/dbraw/zinc/06/11/04/674061104.db2.gz	PEAJESQTFGMQHR-MRVPVSSYSA-N	0	0	197.234	0.649	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@H](C)CO1	718395610	674061669	/nfs/dbraw/zinc/06/16/69/674061669.db2.gz	NCPHNIXVNUGBRZ-CIUDSAMLSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1C[C@@H](C)CO1	718392185	674061670	/nfs/dbraw/zinc/06/16/70/674061670.db2.gz	CTQCNJHOANDFQG-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@]12COC[C@@H]1C2	718074886	674058116	/nfs/dbraw/zinc/05/81/16/674058116.db2.gz	XNTXYVHTJRDMLG-FJXKBIBVSA-N	0	0	180.207	0.051	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@]12COC[C@@H]1C2	718069326	674058175	/nfs/dbraw/zinc/05/81/75/674058175.db2.gz	FAOOGKSSIKODTO-WEDXCCLWSA-N	0	0	194.234	0.441	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H](C)CO1	718399031	674061693	/nfs/dbraw/zinc/06/16/93/674061693.db2.gz	TUFAABPTRGGOOE-IUCAKERBSA-N	0	0	181.235	0.503	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1C[C@@H](C)CO1	718400602	674061697	/nfs/dbraw/zinc/06/16/97/674061697.db2.gz	WIABFCKYWLYWOK-BBBLOLIVSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H](C)CO1	718399015	674061698	/nfs/dbraw/zinc/06/16/98/674061698.db2.gz	TUFAABPTRGGOOE-BDAKNGLRSA-N	0	0	181.235	0.503	10	30		ACEERN
C#C[C@H](C)Nc1ccc(C(N)=O)nn1	166880180	1169277374	/nfs/dbraw/zinc/27/73/74/1169277374.db2.gz	XVQWRUDYLNOOTO-LURJTMIESA-N	0	0	190.206	0.009	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@H](C)CO1	718393166	674061707	/nfs/dbraw/zinc/06/17/07/674061707.db2.gz	GGYSRVJLEBCSDI-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
C[C@@H](C#N)NC(=O)NCC(F)(F)F	166524279	1169277407	/nfs/dbraw/zinc/27/74/07/1169277407.db2.gz	GIWTZJSKIHZIFN-BYPYZUCNSA-N	0	0	195.144	0.760	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1C[C@@H](C)CO1	718395613	674061709	/nfs/dbraw/zinc/06/17/09/674061709.db2.gz	NCPHNIXVNUGBRZ-VGMNWLOBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](C)NC(=O)NCC(F)(F)F	166652316	1169277705	/nfs/dbraw/zinc/27/77/05/1169277705.db2.gz	OPLLRGJFHPRLBL-YFKPBYRVSA-N	0	0	194.156	0.870	10	30		ACEERN
C#C[C@@H](CO)Nc1cncc(Cl)n1	718211998	674061059	/nfs/dbraw/zinc/06/10/59/674061059.db2.gz	VLLHCYJDAXBBQQ-LURJTMIESA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)CCCC	718195976	674061063	/nfs/dbraw/zinc/06/10/63/674061063.db2.gz	SLHLQGHARARSPT-NXEZZACHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](C)Nc1ccc(C(N)=O)cn1	166890159	1169277922	/nfs/dbraw/zinc/27/79/22/1169277922.db2.gz	QSHHEENBJXDDFE-ZETCQYMHSA-N	0	0	189.218	0.614	10	30		ACEERN
C#C[C@H](CO)Nc1cc(CC)ncn1	718216905	674061066	/nfs/dbraw/zinc/06/10/66/674061066.db2.gz	HRESUDNGJFKDLP-SECBINFHSA-N	0	0	191.234	0.445	10	30		ACEERN
C#C[C@@H](C)NC(=O)NCC(F)(F)F	166652419	1169277947	/nfs/dbraw/zinc/27/79/47/1169277947.db2.gz	OPLLRGJFHPRLBL-RXMQYKEDSA-N	0	0	194.156	0.870	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1CCC[C@@H]1C	718194465	674061073	/nfs/dbraw/zinc/06/10/73/674061073.db2.gz	WHKZDRNTBGKPJP-IVZWLZJFSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)N1CCCCC1	718193900	674061076	/nfs/dbraw/zinc/06/10/76/674061076.db2.gz	RUYFWCCLWGXHSX-VIFPVBQESA-N	0	0	196.250	0.176	10	30		ACEERN
C#C[C@@H](CO)Nc1cc(C)nc(C)n1	718216964	674061077	/nfs/dbraw/zinc/06/10/77/674061077.db2.gz	IBTZBHPFABLRTP-VIFPVBQESA-N	0	0	191.234	0.499	10	30		ACEERN
C#C[C@@H](CO)Nc1cc(CC)ncn1	718216907	674061083	/nfs/dbraw/zinc/06/10/83/674061083.db2.gz	HRESUDNGJFKDLP-VIFPVBQESA-N	0	0	191.234	0.445	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(C)CCCC1	718194449	674061084	/nfs/dbraw/zinc/06/10/84/674061084.db2.gz	WBMZLBNDEWGRQS-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(C)CCCC1	718194446	674061085	/nfs/dbraw/zinc/06/10/85/674061085.db2.gz	WBMZLBNDEWGRQS-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCCNC(=O)N[C@H]1CCOC1	87314335	674059313	/nfs/dbraw/zinc/05/93/13/674059313.db2.gz	SILUKTLCHGEWPG-QMMMGPOBSA-N	0	0	182.223	0.098	10	30		ACEERN
C#C[C@@H](CO)Nc1ccc(C)nn1	718211595	674061089	/nfs/dbraw/zinc/06/10/89/674061089.db2.gz	UJIJATFBJLLFSQ-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@@H](CO)Nc1nc(C)cc(C)n1	718219692	674061090	/nfs/dbraw/zinc/06/10/90/674061090.db2.gz	YOCKAPZRLCSAGT-VIFPVBQESA-N	0	0	191.234	0.499	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OC1CCCC1	718193766	674061095	/nfs/dbraw/zinc/06/10/95/674061095.db2.gz	PEAJESQTFGMQHR-QMMMGPOBSA-N	0	0	197.234	0.649	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CCCC	718195983	674061109	/nfs/dbraw/zinc/06/11/09/674061109.db2.gz	SLHLQGHARARSPT-ZJUUUORDSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)Nc1cc(C)ncn1	718208561	674061110	/nfs/dbraw/zinc/06/11/10/674061110.db2.gz	CVIRZKXBQSJXEW-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@@H](CO)Nc1cc(F)ncn1	718209194	674061114	/nfs/dbraw/zinc/06/11/14/674061114.db2.gz	GPDKLFPBEBDWQV-LURJTMIESA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@H](CO)Nc1nccnc1F	718124631	674059690	/nfs/dbraw/zinc/05/96/90/674059690.db2.gz	YDEVKTHLNODTOS-ZCFIWIBFSA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@@H](CO)Nc1nccc(C)n1	718208403	674061115	/nfs/dbraw/zinc/06/11/15/674061115.db2.gz	ASLLTUWPUSHSGC-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)Nc1cc(C)nc(C)n1	718216963	674061117	/nfs/dbraw/zinc/06/11/17/674061117.db2.gz	IBTZBHPFABLRTP-SECBINFHSA-N	0	0	191.234	0.499	10	30		ACEERN
C#CC(=O)NC[C@H](CC)CCO	87372007	674059699	/nfs/dbraw/zinc/05/96/99/674059699.db2.gz	CEOOZMBJRXIJGO-MRVPVSSYSA-N	0	0	169.224	0.144	10	30		ACEERN
C#C[C@@H](CO)Nc1ccnc(C)n1	718209151	674061119	/nfs/dbraw/zinc/06/11/19/674061119.db2.gz	GFDWZRZSQQFKJX-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)C1CCC1	718201230	674061122	/nfs/dbraw/zinc/06/11/22/674061122.db2.gz	LDAGYKDRZDFTAC-PSASIEDQSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(CCC)CC1	718194146	674061123	/nfs/dbraw/zinc/06/11/23/674061123.db2.gz	UPNJIARSIANLQO-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)C1CCC1	718201231	674061124	/nfs/dbraw/zinc/06/11/24/674061124.db2.gz	LDAGYKDRZDFTAC-SCZZXKLOSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CC=CCC1	718193916	674061127	/nfs/dbraw/zinc/06/11/27/674061127.db2.gz	SASLZEXHSZKRIM-ZJUUUORDSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC(C)(C)C	718196433	674061131	/nfs/dbraw/zinc/06/11/31/674061131.db2.gz	ZWUPEWPOSCMSNY-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCNC(=O)/C=C/C=C\C	87555636	674059834	/nfs/dbraw/zinc/05/98/34/674059834.db2.gz	IBFRKTYOAHVZNK-AIJKMKQJSA-N	0	0	149.193	0.868	10	30		ACEERN
C#C[C@@H](CO)Nc1nccnc1F	718124629	674059843	/nfs/dbraw/zinc/05/98/43/674059843.db2.gz	YDEVKTHLNODTOS-LURJTMIESA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1ccoc1C	718194076	674061134	/nfs/dbraw/zinc/06/11/34/674061134.db2.gz	SYNUASJBHWANRP-QMMMGPOBSA-N	0	0	193.202	0.312	10	30		ACEERN
C#CCCn1ccnc1C#N	87343187	674059879	/nfs/dbraw/zinc/05/98/79/674059879.db2.gz	SYXLJMPRRMVSCQ-UHFFFAOYSA-N	0	0	145.165	0.778	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)C1CCC1	718201233	674061137	/nfs/dbraw/zinc/06/11/37/674061137.db2.gz	LDAGYKDRZDFTAC-WCBMZHEXSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CCCC	718195978	674061138	/nfs/dbraw/zinc/06/11/38/674061138.db2.gz	SLHLQGHARARSPT-UWVGGRQHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1CCC[C@H]1C	718194464	674061141	/nfs/dbraw/zinc/06/11/41/674061141.db2.gz	WHKZDRNTBGKPJP-BBBLOLIVSA-N	0	0	195.262	0.533	10	30		ACEERN
C[C@H](C#N)NC(=O)NCC(F)(F)F	166524406	1169278960	/nfs/dbraw/zinc/27/89/60/1169278960.db2.gz	GIWTZJSKIHZIFN-SCSAIBSYSA-N	0	0	195.144	0.760	10	30		ACEERN
C#C[C@H](CO)Nc1nc(CC)ns1	718219224	674061147	/nfs/dbraw/zinc/06/11/47/674061147.db2.gz	WKHOBPZKAOOGEB-ZCFIWIBFSA-N	0	0	197.263	0.507	10	30		ACEERN
C#C[C@@H](CO)Nc1ncncc1Cl	718216639	674061152	/nfs/dbraw/zinc/06/11/52/674061152.db2.gz	DPEUMJFJRWOFEQ-LURJTMIESA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@@H](CO)Nc1ncc(C)cn1	718210074	674061153	/nfs/dbraw/zinc/06/11/53/674061153.db2.gz	LHWMOPVQYORNKU-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#CCN(C)C(=O)NCC(F)(F)F	166564809	1169280107	/nfs/dbraw/zinc/28/01/07/1169280107.db2.gz	WXVFWFRLCWUOPH-UHFFFAOYSA-N	0	0	194.156	0.823	10	30		ACEERN
C=C[C@H](CO)Nc1cc(C)nc(F)n1	718169505	674060168	/nfs/dbraw/zinc/06/01/68/674060168.db2.gz	DVJGABDTDDCHHB-SSDOTTSWSA-N	0	0	197.213	0.883	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CCCCC1	718192382	674060176	/nfs/dbraw/zinc/06/01/76/674060176.db2.gz	CQAJEFKSMNCCCN-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@@H]1C=CCC1	718193228	674060185	/nfs/dbraw/zinc/06/01/85/674060185.db2.gz	KSHNUHRWDZXLTN-ZJUUUORDSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1coc(C)c1	718193117	674060239	/nfs/dbraw/zinc/06/02/39/674060239.db2.gz	JLULVGAZSJPCCJ-SECBINFHSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)CC(C)C	718143159	674060242	/nfs/dbraw/zinc/06/02/42/674060242.db2.gz	JLLGSULOUDEXDJ-NXEZZACHSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OCCC	718192545	674060259	/nfs/dbraw/zinc/06/02/59/674060259.db2.gz	CWKJKJGJOUFHSD-ZETCQYMHSA-N	0	0	171.196	0.117	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)(C)CC	718155020	674060261	/nfs/dbraw/zinc/06/02/61/674060261.db2.gz	AWBWLVAAMHHOJU-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	718155587	674060275	/nfs/dbraw/zinc/06/02/75/674060275.db2.gz	HRGHAHDBMWKUSW-JLIMGVALSA-N	0	0	193.246	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CC(C)C	718143160	674060279	/nfs/dbraw/zinc/06/02/79/674060279.db2.gz	JLLGSULOUDEXDJ-UWVGGRQHSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CCCCC1	718192384	674060282	/nfs/dbraw/zinc/06/02/82/674060282.db2.gz	CQAJEFKSMNCCCN-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CC(C)(C)C1	718174001	674060285	/nfs/dbraw/zinc/06/02/85/674060285.db2.gz	WEEDITQLSDJEMB-SECBINFHSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@]12CCC[C@@H]1C2	718156693	674060286	/nfs/dbraw/zinc/06/02/86/674060286.db2.gz	RONVCVOWMRSKRA-FXPVBKGRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)C(C)(C)C	718151402	674060288	/nfs/dbraw/zinc/06/02/88/674060288.db2.gz	QURRIMRHUSKTHN-BDAKNGLRSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)(C)CC	718155019	674060289	/nfs/dbraw/zinc/06/02/89/674060289.db2.gz	AWBWLVAAMHHOJU-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CC=CC1	718139859	674060295	/nfs/dbraw/zinc/06/02/95/674060295.db2.gz	YYPRUBNPDHOQAG-VIFPVBQESA-N	0	0	179.219	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1ccc(C)o1	718193126	674060296	/nfs/dbraw/zinc/06/02/96/674060296.db2.gz	JQMXUVQZBBTBEX-QMMMGPOBSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	718192590	674060305	/nfs/dbraw/zinc/06/03/05/674060305.db2.gz	DYPXSRWNDZOLIA-AXTSPUMRSA-N	0	0	193.246	0.143	10	30		ACEERN
C=C[C@H](CO)Nc1nccnc1F	718166082	674060311	/nfs/dbraw/zinc/06/03/11/674060311.db2.gz	VHTITLAPVKJZTI-ZCFIWIBFSA-N	0	0	183.186	0.575	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC1(C)CC1	718152016	674060312	/nfs/dbraw/zinc/06/03/12/674060312.db2.gz	VXVCOVYFFKFUAZ-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	718155589	674060316	/nfs/dbraw/zinc/06/03/16/674060316.db2.gz	HRGHAHDBMWKUSW-XFWSIPNHSA-N	0	0	193.246	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	718192915	674060324	/nfs/dbraw/zinc/06/03/24/674060324.db2.gz	HRGHAHDBMWKUSW-UTINFBMNSA-N	0	0	193.246	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@H]1C=CCC1	718193226	674060342	/nfs/dbraw/zinc/06/03/42/674060342.db2.gz	KSHNUHRWDZXLTN-UWVGGRQHSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@@H]1C=CCC1	718193225	674060352	/nfs/dbraw/zinc/06/03/52/674060352.db2.gz	KSHNUHRWDZXLTN-NXEZZACHSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC1CC1	718149476	674060362	/nfs/dbraw/zinc/06/03/62/674060362.db2.gz	FMPNXVLLFOTKKB-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CC(C)C1	718162844	674060399	/nfs/dbraw/zinc/06/03/99/674060399.db2.gz	BTOGJEPCSSMEMI-HACHORDNSA-N	0	0	181.235	0.143	10	30		ACEERN
OCC#CCNc1nccnc1F	718150713	674060404	/nfs/dbraw/zinc/06/04/04/674060404.db2.gz	NUKDKVIIEMXJBP-UHFFFAOYSA-N	0	0	181.170	0.023	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC1CCCC1	718193336	674060411	/nfs/dbraw/zinc/06/04/11/674060411.db2.gz	NJYRTRCMZKBTPO-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)C(C)(C)C	718151404	674060429	/nfs/dbraw/zinc/06/04/29/674060429.db2.gz	QURRIMRHUSKTHN-DTWKUNHWSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)C(C)(C)C	718151408	674060460	/nfs/dbraw/zinc/06/04/60/674060460.db2.gz	QURRIMRHUSKTHN-RKDXNWHRSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C1CC1	718163596	674060465	/nfs/dbraw/zinc/06/04/65/674060465.db2.gz	GKSIVGDRXMQPHU-BBBLOLIVSA-N	0	0	193.246	0.143	10	30		ACEERN
N#CCCNC(=O)NCC(F)(F)F	166525152	1169279429	/nfs/dbraw/zinc/27/94/29/1169279429.db2.gz	STERKVJVAZKWBG-UHFFFAOYSA-N	0	0	195.144	0.762	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CC(C)C	718143164	674060505	/nfs/dbraw/zinc/06/05/05/674060505.db2.gz	JLLGSULOUDEXDJ-ZJUUUORDSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	718192591	674060508	/nfs/dbraw/zinc/06/05/08/674060508.db2.gz	DYPXSRWNDZOLIA-IMSYWVGJSA-N	0	0	193.246	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CC(C)C1	718162841	674060523	/nfs/dbraw/zinc/06/05/23/674060523.db2.gz	BTOGJEPCSSMEMI-AMDVSUOASA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(F)(F)F	718142542	674060542	/nfs/dbraw/zinc/06/05/42/674060542.db2.gz	BNSHDVTXLXDXEN-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(F)(F)CC	718156197	674060559	/nfs/dbraw/zinc/06/05/59/674060559.db2.gz	NBKGKNJSQINPCF-ZCFIWIBFSA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)(F)F	718143186	674060585	/nfs/dbraw/zinc/06/05/85/674060585.db2.gz	JRKVYNZEZLFMAI-LURJTMIESA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@H](C)CC	718139936	674060594	/nfs/dbraw/zinc/06/05/94/674060594.db2.gz	ZSCBZBQUINDQOK-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CC(C)(C)C1	718174003	674060605	/nfs/dbraw/zinc/06/06/05/674060605.db2.gz	WEEDITQLSDJEMB-VIFPVBQESA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1coc(C)c1	718193119	674060620	/nfs/dbraw/zinc/06/06/20/674060620.db2.gz	JLULVGAZSJPCCJ-VIFPVBQESA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC1(C)CC1	718152018	674060626	/nfs/dbraw/zinc/06/06/26/674060626.db2.gz	VXVCOVYFFKFUAZ-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(F)(F)F	718142540	674060632	/nfs/dbraw/zinc/06/06/32/674060632.db2.gz	BNSHDVTXLXDXEN-RXMQYKEDSA-N	0	0	195.140	0.049	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CC=CC1	718139857	674060637	/nfs/dbraw/zinc/06/06/37/674060637.db2.gz	YYPRUBNPDHOQAG-SECBINFHSA-N	0	0	179.219	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	718192905	674060644	/nfs/dbraw/zinc/06/06/44/674060644.db2.gz	HRGHAHDBMWKUSW-JXUBOQSCSA-N	0	0	193.246	0.143	10	30		ACEERN
N#CCNC(=O)NCC(F)(F)F	166524032	1169279606	/nfs/dbraw/zinc/27/96/06/1169279606.db2.gz	HUMLTLCRXCQJDE-UHFFFAOYSA-N	0	0	181.117	0.371	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CC(C)C	718143163	674060656	/nfs/dbraw/zinc/06/06/56/674060656.db2.gz	JLLGSULOUDEXDJ-VHSXEESVSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@@H](C)CC	718139938	674060679	/nfs/dbraw/zinc/06/06/79/674060679.db2.gz	ZSCBZBQUINDQOK-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@@H](C)CC	718139940	674060685	/nfs/dbraw/zinc/06/06/85/674060685.db2.gz	ZSCBZBQUINDQOK-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC1CC1	718149478	674060701	/nfs/dbraw/zinc/06/07/01/674060701.db2.gz	FMPNXVLLFOTKKB-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1ccc(C)o1	718193125	674060707	/nfs/dbraw/zinc/06/07/07/674060707.db2.gz	JQMXUVQZBBTBEX-MRVPVSSYSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(F)(F)CC	718156196	674060712	/nfs/dbraw/zinc/06/07/12/674060712.db2.gz	NBKGKNJSQINPCF-LURJTMIESA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1cocc1C	718173632	674060713	/nfs/dbraw/zinc/06/07/13/674060713.db2.gz	SBSCNEMNAOPVRQ-QMMMGPOBSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@H](C)CC	718139942	674060714	/nfs/dbraw/zinc/06/07/14/674060714.db2.gz	ZSCBZBQUINDQOK-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)OCCC	718192544	674060716	/nfs/dbraw/zinc/06/07/16/674060716.db2.gz	CWKJKJGJOUFHSD-SSDOTTSWSA-N	0	0	171.196	0.117	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)C(C)(C)C	718151406	674060718	/nfs/dbraw/zinc/06/07/18/674060718.db2.gz	QURRIMRHUSKTHN-IUCAKERBSA-N	0	0	197.278	0.779	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)NC2(C#N)CC2)C1	718566267	674062983	/nfs/dbraw/zinc/06/29/83/674062983.db2.gz	JFGKADROJFAAGX-YUMQZZPRSA-N	0	0	194.234	0.584	10	30		ACEERN
C#CCCCCC(=O)N[C@@H](C#C)CO	718194471	674060970	/nfs/dbraw/zinc/06/09/70/674060970.db2.gz	WJNNDGJMICLNTB-JTQLQIEISA-N	0	0	193.246	0.290	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC1CCCC1	718193338	674060974	/nfs/dbraw/zinc/06/09/74/674060974.db2.gz	NJYRTRCMZKBTPO-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)Nc1nccc(C)n1	718208400	674060977	/nfs/dbraw/zinc/06/09/77/674060977.db2.gz	ASLLTUWPUSHSGC-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)Nc1cncc(Cl)n1	718211999	674061004	/nfs/dbraw/zinc/06/10/04/674061004.db2.gz	VLLHCYJDAXBBQQ-ZCFIWIBFSA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@H](CO)Nc1nc(C)cnc1C	718219580	674061012	/nfs/dbraw/zinc/06/10/12/674061012.db2.gz	YEFYOPAEROCCMR-SECBINFHSA-N	0	0	191.234	0.499	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1CCC[C@@H]1C	718194463	674061015	/nfs/dbraw/zinc/06/10/15/674061015.db2.gz	WHKZDRNTBGKPJP-AEJSXWLSSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)Nc1cc(F)ncn1	718209196	674061036	/nfs/dbraw/zinc/06/10/36/674061036.db2.gz	GPDKLFPBEBDWQV-ZCFIWIBFSA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OC1CCC1	718198613	674061040	/nfs/dbraw/zinc/06/10/40/674061040.db2.gz	STISXDQPYZGGOT-ZETCQYMHSA-N	0	0	183.207	0.259	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(CCC)CC1	718194151	674061044	/nfs/dbraw/zinc/06/10/44/674061044.db2.gz	UPNJIARSIANLQO-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1CC=CCC1	718193915	674061052	/nfs/dbraw/zinc/06/10/52/674061052.db2.gz	SASLZEXHSZKRIM-VHSXEESVSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1ccoc1C	718194074	674061053	/nfs/dbraw/zinc/06/10/53/674061053.db2.gz	SYNUASJBHWANRP-MRVPVSSYSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@@H](CO)Nc1ncc(F)cn1	718208530	674061062	/nfs/dbraw/zinc/06/10/62/674061062.db2.gz	CGVYHIZJLKNZFX-ZETCQYMHSA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)C1CCC1	718201235	674061098	/nfs/dbraw/zinc/06/10/98/674061098.db2.gz	LDAGYKDRZDFTAC-WPRPVWTQSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)Nc1nc(C)cnc1C	718219586	674061161	/nfs/dbraw/zinc/06/11/61/674061161.db2.gz	YEFYOPAEROCCMR-VIFPVBQESA-N	0	0	191.234	0.499	10	30		ACEERN
C#C[C@H](CO)Nc1nc(C)cc(C)n1	718219689	674061168	/nfs/dbraw/zinc/06/11/68/674061168.db2.gz	YOCKAPZRLCSAGT-SECBINFHSA-N	0	0	191.234	0.499	10	30		ACEERN
C#C[C@H](CO)Nc1ccnc(C)n1	718209148	674061171	/nfs/dbraw/zinc/06/11/71/674061171.db2.gz	GFDWZRZSQQFKJX-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#CCCCCC(=O)N[C@H](C#C)CO	718194474	674061183	/nfs/dbraw/zinc/06/11/83/674061183.db2.gz	WJNNDGJMICLNTB-SNVBAGLBSA-N	0	0	193.246	0.290	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1occc1C	718193918	674061187	/nfs/dbraw/zinc/06/11/87/674061187.db2.gz	SBKIHONLNITXFU-MRVPVSSYSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H]1CC=CCC1	718193913	674061190	/nfs/dbraw/zinc/06/11/90/674061190.db2.gz	SASLZEXHSZKRIM-UWVGGRQHSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)Nc1ncc(F)cn1	718208529	674061192	/nfs/dbraw/zinc/06/11/92/674061192.db2.gz	CGVYHIZJLKNZFX-SSDOTTSWSA-N	0	0	181.170	0.022	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1occc1C	718193919	674061200	/nfs/dbraw/zinc/06/12/00/674061200.db2.gz	SBKIHONLNITXFU-QMMMGPOBSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1CC=CCC1	718193912	674061211	/nfs/dbraw/zinc/06/12/11/674061211.db2.gz	SASLZEXHSZKRIM-NXEZZACHSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)Nc1ccc(C)nn1	718211593	674061213	/nfs/dbraw/zinc/06/12/13/674061213.db2.gz	UJIJATFBJLLFSQ-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)NC(=O)N1CCCCC1	718193898	674061223	/nfs/dbraw/zinc/06/12/23/674061223.db2.gz	RUYFWCCLWGXHSX-SECBINFHSA-N	0	0	196.250	0.176	10	30		ACEERN
C#C[C@H](CO)Nc1ncc(Cl)cn1	718217742	674061228	/nfs/dbraw/zinc/06/12/28/674061228.db2.gz	LFURZHLUQAMOMV-SSDOTTSWSA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC(C)(C)C	718196434	674061230	/nfs/dbraw/zinc/06/12/30/674061230.db2.gz	ZWUPEWPOSCMSNY-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)Nc1nc(CC)ns1	718219223	674061232	/nfs/dbraw/zinc/06/12/32/674061232.db2.gz	WKHOBPZKAOOGEB-LURJTMIESA-N	0	0	197.263	0.507	10	30		ACEERN
C#C[C@@H](CO)Nc1cc(C)ncn1	718208563	674061235	/nfs/dbraw/zinc/06/12/35/674061235.db2.gz	CVIRZKXBQSJXEW-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1CCC[C@H]1C	718194467	674061237	/nfs/dbraw/zinc/06/12/37/674061237.db2.gz	WHKZDRNTBGKPJP-OPRDCNLKSA-N	0	0	195.262	0.533	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1C[C@@H](C)CO1	718566247	674063047	/nfs/dbraw/zinc/06/30/47/674063047.db2.gz	ITUUPDFFYIMIQJ-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)NC2(C#N)CC2)C1	718566265	674063051	/nfs/dbraw/zinc/06/30/51/674063051.db2.gz	JFGKADROJFAAGX-SFYZADRCSA-N	0	0	194.234	0.584	10	30		ACEERN
CC#CCCNC(=O)[C@H]1C[C@@H](C)CO1	718394923	674061506	/nfs/dbraw/zinc/06/15/06/674061506.db2.gz	LSFWGNMZAHQEIF-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCCNC(=O)[C@H]1C[C@@H](C)CO1	718402279	674061515	/nfs/dbraw/zinc/06/15/15/674061515.db2.gz	YWASCBUIUUQAQV-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(C)C(=O)C1CSC1	718431089	674061518	/nfs/dbraw/zinc/06/15/18/674061518.db2.gz	DBRWGAROKQCPCG-UHFFFAOYSA-N	0	0	169.249	0.441	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H](C)CO1	718406968	674061524	/nfs/dbraw/zinc/06/15/24/674061524.db2.gz	STGFBPNEJDZFCT-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H](C)CO1	718400735	674061549	/nfs/dbraw/zinc/06/15/49/674061549.db2.gz	WPPASIUCJGPENI-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
N#CCNC(=O)C1CC2(CSC2)C1	718339289	674061576	/nfs/dbraw/zinc/06/15/76/674061576.db2.gz	CWXKVCNLJKZUBN-UHFFFAOYSA-N	0	0	196.275	0.769	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@H](C)CO1	718406965	674061591	/nfs/dbraw/zinc/06/15/91/674061591.db2.gz	STGFBPNEJDZFCT-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1C[C@@H](C)CO1	718394750	674061593	/nfs/dbraw/zinc/06/15/93/674061593.db2.gz	LBWITIVLRLGJBQ-RKDXNWHRSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1C[C@H](C)CO1	718400600	674061610	/nfs/dbraw/zinc/06/16/10/674061610.db2.gz	WIABFCKYWLYWOK-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1C[C@H](C)CO1	718394747	674061616	/nfs/dbraw/zinc/06/16/16/674061616.db2.gz	LBWITIVLRLGJBQ-DTWKUNHWSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1C[C@@H](C)CO1	718394745	674061621	/nfs/dbraw/zinc/06/16/21/674061621.db2.gz	LBWITIVLRLGJBQ-BDAKNGLRSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1C[C@@H](C)CO1	718402284	674061628	/nfs/dbraw/zinc/06/16/28/674061628.db2.gz	YWASCBUIUUQAQV-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1C[C@@H](C)CO1	718400607	674061637	/nfs/dbraw/zinc/06/16/37/674061637.db2.gz	WIABFCKYWLYWOK-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1C[C@H](C)CO1	718402281	674061643	/nfs/dbraw/zinc/06/16/43/674061643.db2.gz	YWASCBUIUUQAQV-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1C[C@H](C)CO1	718394749	674061652	/nfs/dbraw/zinc/06/16/52/674061652.db2.gz	LBWITIVLRLGJBQ-IUCAKERBSA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1C[C@H](C)CO1	718394925	674061656	/nfs/dbraw/zinc/06/16/56/674061656.db2.gz	LSFWGNMZAHQEIF-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1C[C@H](C)CO1	718392187	674061664	/nfs/dbraw/zinc/06/16/64/674061664.db2.gz	CTQCNJHOANDFQG-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCCNC(=O)[C@H]1C[C@H](C)CO1	718402282	674061735	/nfs/dbraw/zinc/06/17/35/674061735.db2.gz	YWASCBUIUUQAQV-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1C[C@H](C)CO1	718395614	674061736	/nfs/dbraw/zinc/06/17/36/674061736.db2.gz	NCPHNIXVNUGBRZ-XHNCKOQMSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@@H](C)CO1	718399035	674061744	/nfs/dbraw/zinc/06/17/44/674061744.db2.gz	TUFAABPTRGGOOE-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@H](C)CO1	718400738	674061745	/nfs/dbraw/zinc/06/17/45/674061745.db2.gz	WPPASIUCJGPENI-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@H](C)CO1	718406969	674061746	/nfs/dbraw/zinc/06/17/46/674061746.db2.gz	STGFBPNEJDZFCT-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@@H](C)CO1	718392188	674061759	/nfs/dbraw/zinc/06/17/59/674061759.db2.gz	CTQCNJHOANDFQG-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H](C)CO1	718400741	674061761	/nfs/dbraw/zinc/06/17/61/674061761.db2.gz	WPPASIUCJGPENI-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCCNC(=O)[C@H]1C[C@H](C)CO1	718394926	674061765	/nfs/dbraw/zinc/06/17/65/674061765.db2.gz	LSFWGNMZAHQEIF-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@H](C)CO1	718399026	674061766	/nfs/dbraw/zinc/06/17/66/674061766.db2.gz	TUFAABPTRGGOOE-DTWKUNHWSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@H](C)CO1	718392186	674061767	/nfs/dbraw/zinc/06/17/67/674061767.db2.gz	CTQCNJHOANDFQG-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H](C)CO1	718393169	674061771	/nfs/dbraw/zinc/06/17/71/674061771.db2.gz	GGYSRVJLEBCSDI-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@H](C)CO1	718393164	674061772	/nfs/dbraw/zinc/06/17/72/674061772.db2.gz	GGYSRVJLEBCSDI-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1C[C@@H](C)CO1	718394928	674061778	/nfs/dbraw/zinc/06/17/78/674061778.db2.gz	LSFWGNMZAHQEIF-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@@H](C)CO1	718400743	674061779	/nfs/dbraw/zinc/06/17/79/674061779.db2.gz	WPPASIUCJGPENI-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1C[C@H](C)CO1	718400604	674061782	/nfs/dbraw/zinc/06/17/82/674061782.db2.gz	WIABFCKYWLYWOK-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H](C)CO1	718393168	674061784	/nfs/dbraw/zinc/06/17/84/674061784.db2.gz	GGYSRVJLEBCSDI-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1cc(C)co1	718405797	674061786	/nfs/dbraw/zinc/06/17/86/674061786.db2.gz	OZMYFGQCEJOMDJ-QMMMGPOBSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1cc(C)co1	718405794	674061788	/nfs/dbraw/zinc/06/17/88/674061788.db2.gz	OZMYFGQCEJOMDJ-MRVPVSSYSA-N	0	0	193.202	0.312	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1C[C@@H](C)CO1	718395612	674061798	/nfs/dbraw/zinc/06/17/98/674061798.db2.gz	NCPHNIXVNUGBRZ-HRDYMLBCSA-N	0	0	181.235	0.549	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)N(C)CC#N)C1	718504653	674062025	/nfs/dbraw/zinc/06/20/25/674062025.db2.gz	OQZHOBNEPVJPAN-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1C[C@H](C)CO1	718508770	674062048	/nfs/dbraw/zinc/06/20/48/674062048.db2.gz	YQGWKAKOLQAFNQ-YIZRAAEISA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N[C@H](C)C#N)C1	718500373	674062072	/nfs/dbraw/zinc/06/20/72/674062072.db2.gz	AFWCASCIWMPBPZ-RNJXMRFFSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)NCC#N)C1	718501128	674062075	/nfs/dbraw/zinc/06/20/75/674062075.db2.gz	DJQZULPIXPOHGW-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)NCC#N)C1	718501126	674062091	/nfs/dbraw/zinc/06/20/91/674062091.db2.gz	DJQZULPIXPOHGW-BQBZGAKWSA-N	0	0	168.196	0.051	10	30		ACEERN
N#C[C@H](NC(=O)C1CSC1)C1CC1	718472511	674062102	/nfs/dbraw/zinc/06/21/02/674062102.db2.gz	RVFJHHIQBKWKSA-QMMMGPOBSA-N	0	0	196.275	0.768	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N[C@@H](C)C#N)C1	718500363	674062116	/nfs/dbraw/zinc/06/21/16/674062116.db2.gz	AFWCASCIWMPBPZ-BIIVOSGPSA-N	0	0	182.223	0.440	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1C[C@H](C)CO1	718501196	674062147	/nfs/dbraw/zinc/06/21/47/674062147.db2.gz	DWGWTVJWJRDADV-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N[C@H](C)CC#N)C1	718506552	674062149	/nfs/dbraw/zinc/06/21/49/674062149.db2.gz	RSDYHDOHGWEJRS-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N(C)[C@H](C)C#N)C1	718501727	674062165	/nfs/dbraw/zinc/06/21/65/674062165.db2.gz	GMYJZGIJECRGIL-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)NCC#N)C1	718501127	674062170	/nfs/dbraw/zinc/06/21/70/674062170.db2.gz	DJQZULPIXPOHGW-NKWVEPMBSA-N	0	0	168.196	0.051	10	30		ACEERN
C#CCNC(=O)C1CC2(CSC2)C1	718446107	674062176	/nfs/dbraw/zinc/06/21/76/674062176.db2.gz	BTTRYQREBUCLKL-UHFFFAOYSA-N	0	0	195.287	0.879	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N(C)[C@@H](C)C#N)C1	718501728	674062181	/nfs/dbraw/zinc/06/21/81/674062181.db2.gz	GMYJZGIJECRGIL-XHNCKOQMSA-N	0	0	196.250	0.782	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1C[C@@H](C)CO1	718501298	674062186	/nfs/dbraw/zinc/06/21/86/674062186.db2.gz	DWGWTVJWJRDADV-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)NCCCC#N)C1	718501144	674062188	/nfs/dbraw/zinc/06/21/88/674062188.db2.gz	DNJZMWCLDKATLE-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H](C)CO1	718456584	674062227	/nfs/dbraw/zinc/06/22/27/674062227.db2.gz	KTBQRHZVWFOTPS-HLTSFMKQSA-N	0	0	199.250	0.075	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N(C)[C@H](C)C#N)C1	718501729	674062233	/nfs/dbraw/zinc/06/22/33/674062233.db2.gz	GMYJZGIJECRGIL-YIZRAAEISA-N	0	0	196.250	0.782	10	30		ACEERN
C#CCN(CC)C(=O)C1CSC1	718446846	674062244	/nfs/dbraw/zinc/06/22/44/674062244.db2.gz	FPWCLQGHBNAKOO-UHFFFAOYSA-N	0	0	183.276	0.831	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)NCCCC#N)C1	718501142	674062254	/nfs/dbraw/zinc/06/22/54/674062254.db2.gz	DNJZMWCLDKATLE-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1C[C@@H](C)CO1	718508768	674062266	/nfs/dbraw/zinc/06/22/66/674062266.db2.gz	YQGWKAKOLQAFNQ-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)NCCC#N)C1	718506651	674062341	/nfs/dbraw/zinc/06/23/41/674062341.db2.gz	SOETXGOYVNGGQC-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1C[C@@H](C)CO1	718456586	674062348	/nfs/dbraw/zinc/06/23/48/674062348.db2.gz	KTBQRHZVWFOTPS-IWSPIJDZSA-N	0	0	199.250	0.075	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)NC(C)(C)C#N)C1	718508423	674062359	/nfs/dbraw/zinc/06/23/59/674062359.db2.gz	YAXVSSLKSUZBMX-JGVFFNPUSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N[C@@H](C)CC#N)C1	718506547	674062362	/nfs/dbraw/zinc/06/23/62/674062362.db2.gz	RSDYHDOHGWEJRS-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)NC(C)(C)C#N)C1	718508425	674062364	/nfs/dbraw/zinc/06/23/64/674062364.db2.gz	YAXVSSLKSUZBMX-YUMQZZPRSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N[C@@H](C)CC#N)C1	718506551	674062366	/nfs/dbraw/zinc/06/23/66/674062366.db2.gz	RSDYHDOHGWEJRS-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@@H](C)CO1	718501194	674062367	/nfs/dbraw/zinc/06/23/67/674062367.db2.gz	DWGWTVJWJRDADV-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1C[C@H](C)CO1	718508763	674062369	/nfs/dbraw/zinc/06/23/69/674062369.db2.gz	YQGWKAKOLQAFNQ-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)NCCC#N)C1	718506653	674062396	/nfs/dbraw/zinc/06/23/96/674062396.db2.gz	SOETXGOYVNGGQC-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)NCCCC#N)C1	718501138	674062399	/nfs/dbraw/zinc/06/23/99/674062399.db2.gz	DNJZMWCLDKATLE-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N[C@H](C)C#N)C1	718500376	674062405	/nfs/dbraw/zinc/06/24/05/674062405.db2.gz	AFWCASCIWMPBPZ-XLPZGREQSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N(C)CC#N)C1	718504651	674062419	/nfs/dbraw/zinc/06/24/19/674062419.db2.gz	OQZHOBNEPVJPAN-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N[C@H](C)CC#N)C1	718506550	674062421	/nfs/dbraw/zinc/06/24/21/674062421.db2.gz	RSDYHDOHGWEJRS-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
N#C[C@@H](NC(=O)C1CSC1)C1CC1	718472509	674062425	/nfs/dbraw/zinc/06/24/25/674062425.db2.gz	RVFJHHIQBKWKSA-MRVPVSSYSA-N	0	0	196.275	0.768	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1C[C@H](C)CO1	718456582	674062431	/nfs/dbraw/zinc/06/24/31/674062431.db2.gz	KTBQRHZVWFOTPS-DJLDLDEBSA-N	0	0	199.250	0.075	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)NC(C)(C)C#N)C1	718508424	674062437	/nfs/dbraw/zinc/06/24/37/674062437.db2.gz	YAXVSSLKSUZBMX-SFYZADRCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N(C)CC#N)C1	718504655	674062438	/nfs/dbraw/zinc/06/24/38/674062438.db2.gz	OQZHOBNEPVJPAN-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@H](C)CO1	718501198	674062449	/nfs/dbraw/zinc/06/24/49/674062449.db2.gz	DWGWTVJWJRDADV-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@H](C)CO1	718456588	674062450	/nfs/dbraw/zinc/06/24/50/674062450.db2.gz	KTBQRHZVWFOTPS-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N[C@@H](C)C#N)C1	718500370	674062458	/nfs/dbraw/zinc/06/24/58/674062458.db2.gz	AFWCASCIWMPBPZ-FXQIFTODSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)NC(C)(C)C#N)C1	718508422	674062469	/nfs/dbraw/zinc/06/24/69/674062469.db2.gz	YAXVSSLKSUZBMX-HTQZYQBOSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)NCCCC#N)C1	718501140	674062484	/nfs/dbraw/zinc/06/24/84/674062484.db2.gz	DNJZMWCLDKATLE-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)NCCC#N)C1	718506649	674062497	/nfs/dbraw/zinc/06/24/97/674062497.db2.gz	SOETXGOYVNGGQC-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)N(C)CC#N)C1	718504650	674062521	/nfs/dbraw/zinc/06/25/21/674062521.db2.gz	OQZHOBNEPVJPAN-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N(C)[C@@H](C)C#N)C1	718501726	674062524	/nfs/dbraw/zinc/06/25/24/674062524.db2.gz	GMYJZGIJECRGIL-CIUDSAMLSA-N	0	0	196.250	0.782	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H](C)CO1	718508766	674062525	/nfs/dbraw/zinc/06/25/25/674062525.db2.gz	YQGWKAKOLQAFNQ-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)NCCC#N)C1	718506656	674062528	/nfs/dbraw/zinc/06/25/28/674062528.db2.gz	SOETXGOYVNGGQC-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)NCC#N)C1	718501129	674062530	/nfs/dbraw/zinc/06/25/30/674062530.db2.gz	DJQZULPIXPOHGW-RQJHMYQMSA-N	0	0	168.196	0.051	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1C[C@@H](C)CO1	718566246	674062942	/nfs/dbraw/zinc/06/29/42/674062942.db2.gz	ITUUPDFFYIMIQJ-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)NC2(C#N)CC2)C1	718566261	674062946	/nfs/dbraw/zinc/06/29/46/674062946.db2.gz	JFGKADROJFAAGX-HTQZYQBOSA-N	0	0	194.234	0.584	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1C[C@H](C)CO1	718566244	674063092	/nfs/dbraw/zinc/06/30/92/674063092.db2.gz	ITUUPDFFYIMIQJ-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)NC2(C#N)CC2)C1	718566263	674063100	/nfs/dbraw/zinc/06/31/00/674063100.db2.gz	JFGKADROJFAAGX-JGVFFNPUSA-N	0	0	194.234	0.584	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1C[C@H](C)CO1	718566248	674063121	/nfs/dbraw/zinc/06/31/21/674063121.db2.gz	ITUUPDFFYIMIQJ-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@H](C)N1C[C@@H](C)CS1(=O)=O	167066547	1169282146	/nfs/dbraw/zinc/28/21/46/1169282146.db2.gz	FDVNVMUNWAVGGT-SFYZADRCSA-N	0	0	187.264	0.290	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)C(C)C	167049958	1169282286	/nfs/dbraw/zinc/28/22/86/1169282286.db2.gz	ALASPZAGXJEQDS-SSDOTTSWSA-N	0	0	175.253	0.336	10	30		ACEERN
C#CC(=O)NCCC(C)(C)COC	718911516	674063583	/nfs/dbraw/zinc/06/35/83/674063583.db2.gz	ZTQMCESQDHCQQC-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
N#CCN1CC[C@H](C2OCCO2)C1	719056705	674063613	/nfs/dbraw/zinc/06/36/13/674063613.db2.gz	DGRMPSPJXQBESJ-QMMMGPOBSA-N	0	0	182.223	0.205	10	30		ACEERN
N#CCN1CC[C@@H](C2OCCO2)C1	719056704	674063616	/nfs/dbraw/zinc/06/36/16/674063616.db2.gz	DGRMPSPJXQBESJ-MRVPVSSYSA-N	0	0	182.223	0.205	10	30		ACEERN
C#CC(=O)NC[C@@]1(OC)CCSC1	719214693	674064091	/nfs/dbraw/zinc/06/40/91/674064091.db2.gz	JPFLMUWCOVVGMQ-VIFPVBQESA-N	0	0	199.275	0.258	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1ccccn1	167033455	1169283338	/nfs/dbraw/zinc/28/33/38/1169283338.db2.gz	IBTYUANKAQRCCU-SECBINFHSA-N	0	0	188.230	0.762	10	30		ACEERN
C#C[C@H](C)N1CCCS1(=O)=O	167069544	1169283456	/nfs/dbraw/zinc/28/34/56/1169283456.db2.gz	JRDZAKBVIWDRNS-ZETCQYMHSA-N	0	0	173.237	0.044	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)C(C)C	167049854	1169283485	/nfs/dbraw/zinc/28/34/85/1169283485.db2.gz	ALASPZAGXJEQDS-ZETCQYMHSA-N	0	0	175.253	0.336	10	30		ACEERN
C#CC(=O)NC[C@]1(OC)CCSC1	719214691	674064614	/nfs/dbraw/zinc/06/46/14/674064614.db2.gz	JPFLMUWCOVVGMQ-SECBINFHSA-N	0	0	199.275	0.258	10	30		ACEERN
C#C[C@H](C)N1C[C@H](C)CS1(=O)=O	167066616	1169283886	/nfs/dbraw/zinc/28/38/86/1169283886.db2.gz	FDVNVMUNWAVGGT-YUMQZZPRSA-N	0	0	187.264	0.290	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1ccccn1	167033348	1169284115	/nfs/dbraw/zinc/28/41/15/1169284115.db2.gz	IBTYUANKAQRCCU-VIFPVBQESA-N	0	0	188.230	0.762	10	30		ACEERN
C#C[C@@H](C)N1CCCS1(=O)=O	167069658	1169284177	/nfs/dbraw/zinc/28/41/77/1169284177.db2.gz	JRDZAKBVIWDRNS-SSDOTTSWSA-N	0	0	173.237	0.044	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(C)(C)OC	720077338	674066723	/nfs/dbraw/zinc/06/67/23/674066723.db2.gz	DWYMITOIIPBTNG-ZETCQYMHSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CC(=O)N[C@H](C)C(C)(C)OC	720077336	674066739	/nfs/dbraw/zinc/06/67/39/674066739.db2.gz	DWYMITOIIPBTNG-SSDOTTSWSA-N	0	0	169.224	0.549	10	30		ACEERN
COC(C)(C)[C@@H](C)NC(=O)CC#N	720113688	674066752	/nfs/dbraw/zinc/06/67/52/674066752.db2.gz	IGWSNJFEXNKKQK-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
COC(C)(C)[C@H](C)NC(=O)CC#N	720113691	674066804	/nfs/dbraw/zinc/06/68/04/674066804.db2.gz	IGWSNJFEXNKKQK-ZETCQYMHSA-N	0	0	184.239	0.830	10	30		ACEERN
C=CCNC(=O)c1cnc(CN)s1	720182570	674066893	/nfs/dbraw/zinc/06/68/93/674066893.db2.gz	LDCWCMNIOIOCFB-UHFFFAOYSA-N	0	0	197.263	0.518	10	30		ACEERN
C[C@@H](C(=O)NO)[C@H]1CCCO1	720610489	674070703	/nfs/dbraw/zinc/07/07/03/674070703.db2.gz	OSRSXGKNSJLOSA-PHDIDXHHSA-N	0	0	159.185	0.307	10	30		ACEERN
C[C@@H](C(=O)NCCC#N)[C@@H]1CCCO1	720609346	674070706	/nfs/dbraw/zinc/07/07/06/674070706.db2.gz	LTQKWSHTHJWHJW-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(C)(C)[C@@H](C)NCC#N	720244727	674067163	/nfs/dbraw/zinc/06/71/63/674067163.db2.gz	ANLHTCUFOXMFEO-SSDOTTSWSA-N	0	0	156.229	0.913	10	30		ACEERN
CC#CC(=O)N1CCC(C(C)=O)CC1	722087863	674067227	/nfs/dbraw/zinc/06/72/27/674067227.db2.gz	RINITNBSISTESX-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
COC(C)(C)[C@H](C)NCC#N	720244728	674067330	/nfs/dbraw/zinc/06/73/30/674067330.db2.gz	ANLHTCUFOXMFEO-ZETCQYMHSA-N	0	0	156.229	0.913	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C)CC1	720399228	674069083	/nfs/dbraw/zinc/06/90/83/674069083.db2.gz	OHJOSXZIGHNUFQ-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C[C@@H](C(=O)NCC#N)[C@H]1CCCO1	720612965	674070716	/nfs/dbraw/zinc/07/07/16/674070716.db2.gz	VKRTXFCWAWBEDQ-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C=CCS(=O)(=O)NCC(=C)C	167528438	1169286757	/nfs/dbraw/zinc/28/67/57/1169286757.db2.gz	XUFWOAKPNKGHET-UHFFFAOYSA-N	0	0	175.253	0.668	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C)CC1	720399229	674068662	/nfs/dbraw/zinc/06/86/62/674068662.db2.gz	OHJOSXZIGHNUFQ-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C=C[C@H](CO)NCc1nocc1C	720362249	674068936	/nfs/dbraw/zinc/06/89/36/674068936.db2.gz	IULKIIREZGZAIX-MRVPVSSYSA-N	0	0	182.223	0.620	10	30		ACEERN
C[C@@H]1CCN(CC#N)CCO1	720455542	674069643	/nfs/dbraw/zinc/06/96/43/674069643.db2.gz	DHOQLJRUTLCKPI-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C[C@H]1CCN(C(=O)CC#N)CCO1	720435654	674069739	/nfs/dbraw/zinc/06/97/39/674069739.db2.gz	JFMNULBJONYQNR-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
C#CC[C@H](COC)NCc1ccon1	720405253	674069742	/nfs/dbraw/zinc/06/97/42/674069742.db2.gz	MRCHAAKUNOJPOQ-SNVBAGLBSA-N	0	0	194.234	0.803	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@@H](C)C#N)CCO1	720438655	674069759	/nfs/dbraw/zinc/06/97/59/674069759.db2.gz	QNLBDNMTYRZOQH-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CC[C@@H](COC)NCc1ccon1	720405252	674069776	/nfs/dbraw/zinc/06/97/76/674069776.db2.gz	MRCHAAKUNOJPOQ-JTQLQIEISA-N	0	0	194.234	0.803	10	30		ACEERN
Cc1conc1Cn1cnc(C#N)n1	720402667	674069904	/nfs/dbraw/zinc/06/99/04/674069904.db2.gz	XWDQGWPZNSPQSK-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
C[C@H]1CCN(CC#N)CCO1	720455547	674069985	/nfs/dbraw/zinc/06/99/85/674069985.db2.gz	DHOQLJRUTLCKPI-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@H](C)C#N)CCO1	720438651	674070157	/nfs/dbraw/zinc/07/01/57/674070157.db2.gz	QNLBDNMTYRZOQH-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCO[C@H](C)CC1	720438654	674070239	/nfs/dbraw/zinc/07/02/39/674070239.db2.gz	QNLBDNMTYRZOQH-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCCNS(=O)(=O)CC=C	168664595	1169289559	/nfs/dbraw/zinc/28/95/59/1169289559.db2.gz	CZSJIXHRRBBRTF-UHFFFAOYSA-N	0	0	175.253	0.668	10	30		ACEERN
C#CCCNC(=O)[C@H](C)[C@@H]1CCCO1	720541627	674070592	/nfs/dbraw/zinc/07/05/92/674070592.db2.gz	NZVJHTKMBMPVPT-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)[C@@H]1CCCO1	720541625	674070639	/nfs/dbraw/zinc/07/06/39/674070639.db2.gz	NZVJHTKMBMPVPT-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)[C@H]1CCCO1	720541626	674070642	/nfs/dbraw/zinc/07/06/42/674070642.db2.gz	NZVJHTKMBMPVPT-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@H](C(=O)NO)[C@H]1CCCO1	720610487	674070662	/nfs/dbraw/zinc/07/06/62/674070662.db2.gz	OSRSXGKNSJLOSA-NTSWFWBYSA-N	0	0	159.185	0.307	10	30		ACEERN
C#CCNC(=O)[C@H](C)[C@H]1CCCO1	720540338	674070663	/nfs/dbraw/zinc/07/06/63/674070663.db2.gz	IXPWGZKSRCONMI-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)[C@@H]1CCCO1	720535959	674070667	/nfs/dbraw/zinc/07/06/67/674070667.db2.gz	BDKPGKGIHBMBMB-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H](C(=O)NO)[C@@H]1CCCO1	720610491	674070668	/nfs/dbraw/zinc/07/06/68/674070668.db2.gz	OSRSXGKNSJLOSA-RITPCOANSA-N	0	0	159.185	0.307	10	30		ACEERN
C#CCCNC(=O)[C@H](C)[C@H]1CCCO1	720541624	674070670	/nfs/dbraw/zinc/07/06/70/674070670.db2.gz	NZVJHTKMBMPVPT-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@H](C(=O)NCCC#N)[C@H]1CCCO1	720609347	674070672	/nfs/dbraw/zinc/07/06/72/674070672.db2.gz	LTQKWSHTHJWHJW-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)[C@H]1CCCO1	720541120	674070679	/nfs/dbraw/zinc/07/06/79/674070679.db2.gz	LWVPQQGXGWAMMB-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@@H](C(=O)NCC#N)[C@@H]1CCCO1	720612967	674070726	/nfs/dbraw/zinc/07/07/26/674070726.db2.gz	VKRTXFCWAWBEDQ-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](C(=O)NCC#N)[C@H]1CCCO1	720612966	674070731	/nfs/dbraw/zinc/07/07/31/674070731.db2.gz	VKRTXFCWAWBEDQ-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)[C@H]1CCCO1	720535957	674070734	/nfs/dbraw/zinc/07/07/34/674070734.db2.gz	BDKPGKGIHBMBMB-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)[C@@H]1CCCO1	720541117	674070752	/nfs/dbraw/zinc/07/07/52/674070752.db2.gz	LWVPQQGXGWAMMB-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@H](C(=O)N[C@H](C)C#N)[C@H]1CCCO1	720607235	674070774	/nfs/dbraw/zinc/07/07/74/674070774.db2.gz	FWULDYNKPLFOKM-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C(=O)N(C)CC#N)[C@H]1CCCO1	720606815	674070801	/nfs/dbraw/zinc/07/08/01/674070801.db2.gz	DJTVKSRMGLXJHY-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](C(=O)NCC#N)[C@@H]1CCCO1	720612968	674070802	/nfs/dbraw/zinc/07/08/02/674070802.db2.gz	VKRTXFCWAWBEDQ-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CCNC(=O)[C@H](C)[C@@H]1CCCO1	720540330	674070839	/nfs/dbraw/zinc/07/08/39/674070839.db2.gz	IXPWGZKSRCONMI-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@@H](C(=O)N(C)CC#N)[C@H]1CCCO1	720606817	674070861	/nfs/dbraw/zinc/07/08/61/674070861.db2.gz	DJTVKSRMGLXJHY-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)[C@@H]1CCCO1	720541118	674070869	/nfs/dbraw/zinc/07/08/69/674070869.db2.gz	LWVPQQGXGWAMMB-GUBZILKMSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)[C@H]1CCCO1	720541122	674070873	/nfs/dbraw/zinc/07/08/73/674070873.db2.gz	LWVPQQGXGWAMMB-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@H](C(=O)N[C@H](C)C#N)[C@@H]1CCCO1	720607237	674070874	/nfs/dbraw/zinc/07/08/74/674070874.db2.gz	FWULDYNKPLFOKM-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H](C)[C@H]1CCCO1	720607236	674070879	/nfs/dbraw/zinc/07/08/79/674070879.db2.gz	FWULDYNKPLFOKM-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H](C)[C@@H]1CCCO1	720607234	674070890	/nfs/dbraw/zinc/07/08/90/674070890.db2.gz	FWULDYNKPLFOKM-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C(=O)NCCC#N)[C@H]1CCCO1	720609351	674070895	/nfs/dbraw/zinc/07/08/95/674070895.db2.gz	LTQKWSHTHJWHJW-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C(=O)N(C)CC#N)[C@@H]1CCCO1	720606814	674070904	/nfs/dbraw/zinc/07/09/04/674070904.db2.gz	DJTVKSRMGLXJHY-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)[C@@H]1CCCO1	720535961	674070905	/nfs/dbraw/zinc/07/09/05/674070905.db2.gz	BDKPGKGIHBMBMB-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@H](C(=O)NO)[C@@H]1CCCO1	720610492	674070911	/nfs/dbraw/zinc/07/09/11/674070911.db2.gz	OSRSXGKNSJLOSA-WDSKDSINSA-N	0	0	159.185	0.307	10	30		ACEERN
C#CCNC(=O)[C@@H](C)[C@H]1CCCO1	720540331	674070926	/nfs/dbraw/zinc/07/09/26/674070926.db2.gz	IXPWGZKSRCONMI-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)[C@H]1CCCO1	720535960	674070927	/nfs/dbraw/zinc/07/09/27/674070927.db2.gz	BDKPGKGIHBMBMB-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@H](C(=O)NCCC#N)[C@@H]1CCCO1	720609349	674070946	/nfs/dbraw/zinc/07/09/46/674070946.db2.gz	LTQKWSHTHJWHJW-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCNC(=O)[C@@H](C)[C@@H]1CCCO1	720540334	674070953	/nfs/dbraw/zinc/07/09/53/674070953.db2.gz	IXPWGZKSRCONMI-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@H](C(=O)N(C)CC#N)[C@@H]1CCCO1	720606816	674070957	/nfs/dbraw/zinc/07/09/57/674070957.db2.gz	DJTVKSRMGLXJHY-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(C)CCC1	720730176	674071382	/nfs/dbraw/zinc/07/13/82/674071382.db2.gz	YSTAAPHLNQPTQF-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(C)CCC1	720730175	674071534	/nfs/dbraw/zinc/07/15/34/674071534.db2.gz	YSTAAPHLNQPTQF-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
C=CCCNS(=O)(=O)C(F)F	168664827	1169290882	/nfs/dbraw/zinc/29/08/82/1169290882.db2.gz	FCAHWHCPOAWBQN-UHFFFAOYSA-N	0	0	185.195	0.705	10	30		ACEERN
C#CCN1C[C@@H](F)C[C@H]1C(=O)OC	306182843	674071814	/nfs/dbraw/zinc/07/18/14/674071814.db2.gz	AEDICMUSVYFLEL-YUMQZZPRSA-N	0	0	185.198	0.205	10	30		ACEERN
C[C@H](O)[C@@H](C)Nc1cc(C#N)ncn1	306379042	674072454	/nfs/dbraw/zinc/07/24/54/674072454.db2.gz	NUGISZQUKWWQGH-RQJHMYQMSA-N	0	0	192.222	0.529	10	30		ACEERN
CS[C@@H](C)CC(=O)NO	306365477	674072795	/nfs/dbraw/zinc/07/27/95/674072795.db2.gz	GEPRJOSCCCAFLT-BYPYZUCNSA-N	0	0	149.215	0.633	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)C(C)C	306418596	674072836	/nfs/dbraw/zinc/07/28/36/674072836.db2.gz	VHEQBOWVICIOMV-ZCFIWIBFSA-N	0	0	168.196	0.097	10	30		ACEERN
C#CCOC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C	306372126	674072883	/nfs/dbraw/zinc/07/28/83/674072883.db2.gz	CUPLSGDFWUYWOU-XHNCKOQMSA-N	0	0	182.219	0.976	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC=CC1	306366838	674073057	/nfs/dbraw/zinc/07/30/57/674073057.db2.gz	AZMOTQCXBAWNHA-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
C#CCN1CCO[C@@]2(CCOC2)C1	306507667	674073859	/nfs/dbraw/zinc/07/38/59/674073859.db2.gz	YROWLTYNLYHKBT-JTQLQIEISA-N	0	0	181.235	0.111	10	30		ACEERN
C#CCN1CCO[C@]2(CCOC2)C1	306507668	674073925	/nfs/dbraw/zinc/07/39/25/674073925.db2.gz	YROWLTYNLYHKBT-SNVBAGLBSA-N	0	0	181.235	0.111	10	30		ACEERN
C=C(CO)C(=O)N1CCCC1(C)C	306435673	674074011	/nfs/dbraw/zinc/07/40/11/674074011.db2.gz	FAKNZMIQYLWTGO-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
CON(C)c1ccncc1C#N	306502668	674074085	/nfs/dbraw/zinc/07/40/85/674074085.db2.gz	DATPXHVGFMTZDV-UHFFFAOYSA-N	0	0	163.180	0.951	10	30		ACEERN
C#CC(=O)NC1(C)CC(F)(F)C1	720978769	674075550	/nfs/dbraw/zinc/07/55/50/674075550.db2.gz	VSAJNLHZVHMSQY-UHFFFAOYSA-N	0	0	173.162	0.924	10	30		ACEERN
C=CCNC(=O)NC[C@H]1C[C@H](O)C1	720952551	674076074	/nfs/dbraw/zinc/07/60/74/674076074.db2.gz	ZXQFNJFHPXJFHO-ZKCHVHJHSA-N	0	0	184.239	0.243	10	30		ACEERN
CO[C@H]1C[C@@H](CN(C)CC#N)C1	721137396	674076908	/nfs/dbraw/zinc/07/69/08/674076908.db2.gz	XCLCWFUMYQOCOF-DTORHVGOSA-N	0	0	168.240	0.867	10	30		ACEERN
CO[C@H]1C[C@@H](Cn2cnc(C#N)n2)C1	721152968	674077244	/nfs/dbraw/zinc/07/72/44/674077244.db2.gz	VRIPJSZUTWPZGD-OCAPTIKFSA-N	0	0	192.222	0.575	10	30		ACEERN
C=CCOC(=O)[C@H](C)COC	38433855	674077262	/nfs/dbraw/zinc/07/72/62/674077262.db2.gz	CUMBDFCVMSKPLA-SSDOTTSWSA-N	0	0	158.197	0.998	10	30		ACEERN
C=CCOC(=O)[C@@H](C)COC	38433854	674077284	/nfs/dbraw/zinc/07/72/84/674077284.db2.gz	CUMBDFCVMSKPLA-ZETCQYMHSA-N	0	0	158.197	0.998	10	30		ACEERN
C#CC(=O)N[C@H]1CC12CC(OCC)C2	721237444	674078127	/nfs/dbraw/zinc/07/81/27/674078127.db2.gz	KNPHXIKFQSGIIH-YUCVTWSNSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)N[C@@H]1CC12CC(OCC)C2	721237443	674078382	/nfs/dbraw/zinc/07/83/82/674078382.db2.gz	KNPHXIKFQSGIIH-INWMGODYSA-N	0	0	193.246	0.693	10	30		ACEERN
C=C[C@H](CO)NCc1nn(C)cc1C	723942740	674079441	/nfs/dbraw/zinc/07/94/41/674079441.db2.gz	RVZWJTFEEVQDPZ-SECBINFHSA-N	0	0	195.266	0.365	10	30		ACEERN
Cc1cn(C)nc1CN(C)CC#N	724054021	674079533	/nfs/dbraw/zinc/07/95/33/674079533.db2.gz	UXUJKXLGMCSACX-UHFFFAOYSA-N	0	0	178.239	0.684	10	30		ACEERN
CN(CCC#N)CCO[C@@H]1CCOC1	724935646	674080517	/nfs/dbraw/zinc/08/05/17/674080517.db2.gz	IKAFFRCXWXUPRO-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
CN(CCC#N)CCO[C@H]1CCOC1	724935642	674080593	/nfs/dbraw/zinc/08/05/93/674080593.db2.gz	IKAFFRCXWXUPRO-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
CN(CC#N)CCO[C@H]1CCOC1	724934005	674080666	/nfs/dbraw/zinc/08/06/66/674080666.db2.gz	AALYLRVJXXKWBW-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
CN(CC#N)CCO[C@@H]1CCOC1	724933995	674080893	/nfs/dbraw/zinc/08/08/93/674080893.db2.gz	AALYLRVJXXKWBW-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
C=C[C@H](C)OC(=O)CCn1ccnn1	802203026	674081581	/nfs/dbraw/zinc/08/15/81/674081581.db2.gz	DTVWQJDXMXWGAF-QMMMGPOBSA-N	0	0	195.222	0.786	10	30		ACEERN
C=C[C@@H](C)OC(=O)CCn1ccnn1	802203025	674081635	/nfs/dbraw/zinc/08/16/35/674081635.db2.gz	DTVWQJDXMXWGAF-MRVPVSSYSA-N	0	0	195.222	0.786	10	30		ACEERN
CCO[C@H]1C=CC(=O)C1	201788874	1169305312	/nfs/dbraw/zinc/30/53/12/1169305312.db2.gz	RMGKYWXQIAOLQG-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
CCO[C@@H]1C=CC(=O)C1	201788905	1169306404	/nfs/dbraw/zinc/30/64/04/1169306404.db2.gz	RMGKYWXQIAOLQG-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
Cc1nc(C#N)c(C#N)nc1N	205077452	1169316138	/nfs/dbraw/zinc/31/61/38/1169316138.db2.gz	ZOJYZNITKWHVBU-UHFFFAOYSA-N	0	0	159.152	0.111	10	30		ACEERN
C#Cc1ccc(C(=O)NCCO)cc1	205610525	1169319767	/nfs/dbraw/zinc/31/97/67/1169319767.db2.gz	ZARMRYKYGXYBFO-UHFFFAOYSA-N	0	0	189.214	0.390	10	30		ACEERN
C/C=C\C(=O)NCCC#N	211361905	1169325735	/nfs/dbraw/zinc/32/57/35/1169325735.db2.gz	GJZQLZNNVPEUFB-RQOWECAXSA-N	0	0	138.170	0.592	10	30		ACEERN
C#C[C@@H](CC)NC(C)=O	211932801	1169330681	/nfs/dbraw/zinc/33/06/81/1169330681.db2.gz	YAJNSFMSUJDRPE-ZETCQYMHSA-N	0	0	125.171	0.534	10	30		ACEERN
C/C=C\C(=O)NCC#N	211916205	1169332131	/nfs/dbraw/zinc/33/21/31/1169332131.db2.gz	UZEORGPKASIBNS-IHWYPQMZSA-N	0	0	124.143	0.202	10	30		ACEERN
N#CCNC(=O)Nc1ccccn1	217264280	1169335876	/nfs/dbraw/zinc/33/58/76/1169335876.db2.gz	KMNYENUCOBMRGL-UHFFFAOYSA-N	0	0	176.179	0.727	10	30		ACEERN
N#CCNC(=O)NCc1ccco1	217264146	1169336870	/nfs/dbraw/zinc/33/68/70/1169336870.db2.gz	YKJHSYCFPXFFBA-UHFFFAOYSA-N	0	0	179.179	0.602	10	30		ACEERN
N#CCNC(=O)Nc1nccs1	217264171	1169337086	/nfs/dbraw/zinc/33/70/86/1169337086.db2.gz	GKKRUKJKHGDCIT-UHFFFAOYSA-N	0	0	182.208	0.788	10	30		ACEERN
CCCCCNC(=O)NCC#N	217264196	1169337278	/nfs/dbraw/zinc/33/72/78/1169337278.db2.gz	NBQFZLJCQOVJLS-UHFFFAOYSA-N	0	0	169.228	0.999	10	30		ACEERN
N#CCNC(=O)Nc1cccnc1	217264283	1169337443	/nfs/dbraw/zinc/33/74/43/1169337443.db2.gz	GHUFDKMIWNPHQA-UHFFFAOYSA-N	0	0	176.179	0.727	10	30		ACEERN
CCC[C@H](O)CN[C@@H](C)C#N	217866992	1169337949	/nfs/dbraw/zinc/33/79/49/1169337949.db2.gz	HNZGFCREEGPWPZ-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
CCC[C@H](O)CNCC#N	217865388	1169338051	/nfs/dbraw/zinc/33/80/51/1169338051.db2.gz	NUNJYBARRQSFBD-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
CCC[C@@H](O)CN[C@@H](C)C#N	217866940	1169338732	/nfs/dbraw/zinc/33/87/32/1169338732.db2.gz	HNZGFCREEGPWPZ-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
CCC[C@@H](O)CN[C@H](C)C#N	217867066	1169338888	/nfs/dbraw/zinc/33/88/88/1169338888.db2.gz	HNZGFCREEGPWPZ-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
O=C(CC1CCC1)NO	218106082	1169339347	/nfs/dbraw/zinc/33/93/47/1169339347.db2.gz	IWBVEPOLMFWPIB-UHFFFAOYSA-N	0	0	129.159	0.682	10	30		ACEERN
C=CC(C)(C)C(=O)NC	217851305	1169339691	/nfs/dbraw/zinc/33/96/91/1169339691.db2.gz	XASGVUKKCGCSAE-UHFFFAOYSA-N	0	0	127.187	0.945	10	30		ACEERN
CCC[C@H](O)CN[C@H](C)C#N	217867154	1169339806	/nfs/dbraw/zinc/33/98/06/1169339806.db2.gz	HNZGFCREEGPWPZ-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
CCC[C@@H](O)CNCC#N	217865294	1169339891	/nfs/dbraw/zinc/33/98/91/1169339891.db2.gz	NUNJYBARRQSFBD-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
CCCOC(=O)NCC#N	218416107	1169340939	/nfs/dbraw/zinc/34/09/39/1169340939.db2.gz	XMQVDXOQFLEUQK-UHFFFAOYSA-N	0	0	142.158	0.646	10	30		ACEERN
C#CCN(CC)C(=O)COCCOC	218217586	1169341218	/nfs/dbraw/zinc/34/12/18/1169341218.db2.gz	HATLKMXRLLHDAU-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
N#Cc1ccc(NCCON)cc1	218937931	1169344026	/nfs/dbraw/zinc/34/40/26/1169344026.db2.gz	WMPVPFMBJMQIGY-UHFFFAOYSA-N	0	0	177.207	0.860	10	30		ACEERN
C#CC(=O)N(C)C(C)C	219959192	1169348527	/nfs/dbraw/zinc/34/85/27/1169348527.db2.gz	ZPAGQOLQEANSMW-UHFFFAOYSA-N	0	0	125.171	0.486	10	30		ACEERN
CC[C@H](CC#N)N1CCO[C@@H](CO)C1	221116146	1169349831	/nfs/dbraw/zinc/34/98/31/1169349831.db2.gz	XHFHFVXOZTTWMP-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC[C@@H](CC#N)N1CCO[C@@H](CO)C1	221116089	1169350504	/nfs/dbraw/zinc/35/05/04/1169350504.db2.gz	XHFHFVXOZTTWMP-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@H](C)C#N)C[C@@H]1O	221792338	1169352580	/nfs/dbraw/zinc/35/25/80/1169352580.db2.gz	UUGLHXNSSFFDPE-YIZRAAEISA-N	0	0	196.250	0.375	10	30		ACEERN
C=CCONC(=O)c1cccnc1	221384616	1169354935	/nfs/dbraw/zinc/35/49/35/1169354935.db2.gz	BLFREHXXIJVDPP-UHFFFAOYSA-N	0	0	178.191	0.929	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@@H](O)C1	221792216	1169355790	/nfs/dbraw/zinc/35/57/90/1169355790.db2.gz	UUGLHXNSSFFDPE-HLTSFMKQSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)N(C)[C@H](C)C#N)O1	222374112	1169356776	/nfs/dbraw/zinc/35/67/76/1169356776.db2.gz	BWAXPKPBEZNMFB-IWSPIJDZSA-N	0	0	196.250	0.924	10	30		ACEERN
CCN(CC#N)C(=O)c1cnccn1	223875687	1169360595	/nfs/dbraw/zinc/36/05/95/1169360595.db2.gz	GLYCJHNALJTOGX-UHFFFAOYSA-N	0	0	190.206	0.462	10	30		ACEERN
C#CC(=O)N(CCO)CC(F)(F)F	223926619	1169361866	/nfs/dbraw/zinc/36/18/66/1169361866.db2.gz	YZFVICOPFAWMBZ-UHFFFAOYSA-N	0	0	195.140	0.003	10	30		ACEERN
C#CC(=O)N(C)C(C)(C)C	224153825	1169362011	/nfs/dbraw/zinc/36/20/11/1169362011.db2.gz	MOZMXKSFJKBIKG-UHFFFAOYSA-N	0	0	139.198	0.877	10	30		ACEERN
C=CCS(=O)(=O)NC[C@H](C)OC	224119365	1169362292	/nfs/dbraw/zinc/36/22/92/1169362292.db2.gz	ZQJRJACMWVGHTG-ZETCQYMHSA-N	0	0	193.268	0.127	10	30		ACEERN
C[N@H+](CCCCC#N)Cc1nnn[n-]1	687715263	1430171000	/nfs/dbraw/zinc/17/10/00/1430171000.db2.gz	PGTJMIXZQGAKBI-UHFFFAOYSA-N	0	0	194.242	0.325	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCCNC1=O	224204732	1169364299	/nfs/dbraw/zinc/36/42/99/1169364299.db2.gz	SQDXDKGHOVJURX-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCOC(=O)N[C@H]1CCCNC1=O	224204783	1169364773	/nfs/dbraw/zinc/36/47/73/1169364773.db2.gz	SQDXDKGHOVJURX-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
CO[C@@H](C)CNC(=O)C1(C#N)CC1	224215651	1169365256	/nfs/dbraw/zinc/36/52/56/1169365256.db2.gz	KZVPARGMTCMLEL-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
CC1CN(C(=O)CC#N)C1	225249784	1169367867	/nfs/dbraw/zinc/36/78/67/1169367867.db2.gz	JDMRKEUGHWCKCB-UHFFFAOYSA-N	0	0	138.170	0.378	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@@H](O)C(F)(F)F	225441273	1169368372	/nfs/dbraw/zinc/36/83/72/1169368372.db2.gz	SMYOWCPKNNFETM-NTSWFWBYSA-N	0	0	196.172	0.753	10	30		ACEERN
C[C@H](C#N)N(C)C[C@@H](O)C(F)(F)F	225441311	1169368672	/nfs/dbraw/zinc/36/86/72/1169368672.db2.gz	SMYOWCPKNNFETM-PHDIDXHHSA-N	0	0	196.172	0.753	10	30		ACEERN
C=CCOC(=O)N[C@H]1COC(=O)C1	225211848	1169370213	/nfs/dbraw/zinc/37/02/13/1169370213.db2.gz	KRVIPCCRFQWRIY-ZCFIWIBFSA-N	0	0	185.179	0.214	10	30		ACEERN
CN(CC#N)C(=O)c1cnccn1	225120958	1169370445	/nfs/dbraw/zinc/37/04/45/1169370445.db2.gz	FZSIZOWSDGRJBV-UHFFFAOYSA-N	0	0	176.179	0.072	10	30		ACEERN
Cc1nn(C)cc1NC(=O)[C@@H](C)C#N	226230919	1169373470	/nfs/dbraw/zinc/37/34/70/1169373470.db2.gz	HZQKVFIJHPRLQW-LURJTMIESA-N	0	0	192.222	0.827	10	30		ACEERN
N#CCc1ncc(N)cn1	226033427	1169375452	/nfs/dbraw/zinc/37/54/52/1169375452.db2.gz	PEQVVKRMRFQLBT-UHFFFAOYSA-N	0	0	134.142	0.125	10	30		ACEERN
C#CCNC(=O)Cc1ncccc1C	225972830	1169375574	/nfs/dbraw/zinc/37/55/74/1169375574.db2.gz	AASDAYQULWUOGK-UHFFFAOYSA-N	0	0	188.230	0.682	10	30		ACEERN
Cc1nn(C)cc1NC(=O)[C@H](C)C#N	226230928	1169376493	/nfs/dbraw/zinc/37/64/93/1169376493.db2.gz	HZQKVFIJHPRLQW-ZCFIWIBFSA-N	0	0	192.222	0.827	10	30		ACEERN
C=C(C)c1cn(CCO)nn1	226044460	1169376591	/nfs/dbraw/zinc/37/65/91/1169376591.db2.gz	OSLVNLHPAOUUGJ-UHFFFAOYSA-N	0	0	153.185	0.304	10	30		ACEERN
C=CCOC(=O)NCC(F)(F)CO	228562024	1169380128	/nfs/dbraw/zinc/38/01/28/1169380128.db2.gz	DCXSZWSUALZTSK-UHFFFAOYSA-N	0	0	195.165	0.526	10	30		ACEERN
CC[C@@H](CC#N)NCC(F)(F)CO	228757739	1169383793	/nfs/dbraw/zinc/38/37/93/1169383793.db2.gz	ZENKYZHKJILAPL-ZETCQYMHSA-N	0	0	192.209	0.896	10	30		ACEERN
CC[C@H](CC#N)NCC(F)(F)CO	228757750	1169384130	/nfs/dbraw/zinc/38/41/30/1169384130.db2.gz	ZENKYZHKJILAPL-SSDOTTSWSA-N	0	0	192.209	0.896	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1c(N)cnn1C	229312635	1169385915	/nfs/dbraw/zinc/38/59/15/1169385915.db2.gz	ASUYXGDBACNJNJ-ZCFIWIBFSA-N	0	0	194.238	0.307	10	30		ACEERN
C=C[C@H](C)NC(=O)c1ncccc1N	229222791	1169386107	/nfs/dbraw/zinc/38/61/07/1169386107.db2.gz	TXCTYYPLCYSFQH-ZETCQYMHSA-N	0	0	191.234	0.968	10	30		ACEERN
C#CC[NH2+]CC(=O)NC1(CC)CCC1	229495599	1169387087	/nfs/dbraw/zinc/38/70/87/1169387087.db2.gz	HHIPLRINZWNHJO-UHFFFAOYSA-N	0	0	194.278	0.658	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1ncccc1N	229222786	1169388161	/nfs/dbraw/zinc/38/81/61/1169388161.db2.gz	TXCTYYPLCYSFQH-SSDOTTSWSA-N	0	0	191.234	0.968	10	30		ACEERN
C=C[C@H](C)NC(=O)c1c(N)cnn1C	229312645	1169389649	/nfs/dbraw/zinc/38/96/49/1169389649.db2.gz	ASUYXGDBACNJNJ-LURJTMIESA-N	0	0	194.238	0.307	10	30		ACEERN
C#CCCCNC(=O)C1(C#N)CC1	229848687	1169393839	/nfs/dbraw/zinc/39/38/39/1169393839.db2.gz	PQNOEIJBCUMDBN-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
CC[C@H](C#N)NC[C@H](O)C(C)C	229983873	1169394471	/nfs/dbraw/zinc/39/44/71/1169394471.db2.gz	QQQFBIFJZZSIGI-BDAKNGLRSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](O)C(C)C	229983865	1169394862	/nfs/dbraw/zinc/39/48/62/1169394862.db2.gz	QQQFBIFJZZSIGI-RKDXNWHRSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](O)C(C)C	229983867	1169395190	/nfs/dbraw/zinc/39/51/90/1169395190.db2.gz	QQQFBIFJZZSIGI-DTWKUNHWSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](O)C(C)C	229983877	1169396368	/nfs/dbraw/zinc/39/63/68/1169396368.db2.gz	QQQFBIFJZZSIGI-IUCAKERBSA-N	0	0	170.256	0.895	10	30		ACEERN
C=C(C)CN(C)c1cnc(CO)cn1	230083054	1169396733	/nfs/dbraw/zinc/39/67/33/1169396733.db2.gz	HXUSSIVVLLFQIK-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
C=CCOC(=O)NC[C@H](O)CC	230015754	1169396846	/nfs/dbraw/zinc/39/68/46/1169396846.db2.gz	VBXCGKFWDZBQPV-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCOC(=O)NC[C@@H](O)CC	230015757	1169396942	/nfs/dbraw/zinc/39/69/42/1169396942.db2.gz	VBXCGKFWDZBQPV-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
C#CCCCNS(=O)(=O)C(F)F	230627662	1169398425	/nfs/dbraw/zinc/39/84/25/1169398425.db2.gz	MQZJHKZHVRXLLH-UHFFFAOYSA-N	0	0	197.206	0.542	10	30		ACEERN
C#CCCCNS(=O)(=O)C(C)C	230628249	1169399773	/nfs/dbraw/zinc/39/97/73/1169399773.db2.gz	XOLZPWCLJCUNNI-UHFFFAOYSA-N	0	0	189.280	0.728	10	30		ACEERN
CCC[C@@H](C)N1CCNC[C@@H]1C#N	233276679	1169409464	/nfs/dbraw/zinc/40/94/64/1169409464.db2.gz	KOLOYNPCYISKAA-ZJUUUORDSA-N	0	0	181.283	0.972	10	30		ACEERN
C#C[C@@H](C)Nc1nn(C)cc1[N+](=O)[O-]	231671080	1169403344	/nfs/dbraw/zinc/40/33/44/1169403344.db2.gz	HIOLUTSSPUVDPD-ZCFIWIBFSA-N	0	0	194.194	0.762	10	30		ACEERN
C#CCCNc1nn(C)cc1[N+](=O)[O-]	231668983	1169403909	/nfs/dbraw/zinc/40/39/09/1169403909.db2.gz	BPNUFJSDYSQCPG-UHFFFAOYSA-N	0	0	194.194	0.764	10	30		ACEERN
C#C[C@H](C)Nc1nn(C)cc1[N+](=O)[O-]	231671085	1169403987	/nfs/dbraw/zinc/40/39/87/1169403987.db2.gz	HIOLUTSSPUVDPD-LURJTMIESA-N	0	0	194.194	0.762	10	30		ACEERN
C=CCNc1nn(C)cc1[N+](=O)[O-]	231668350	1169404342	/nfs/dbraw/zinc/40/43/42/1169404342.db2.gz	WZKFAQUOJGKZKM-UHFFFAOYSA-N	0	0	182.183	0.926	10	30		ACEERN
CC#CCNc1nn(C)cc1[N+](=O)[O-]	231670578	1169404588	/nfs/dbraw/zinc/40/45/88/1169404588.db2.gz	NTSDDHVBZBUQNC-UHFFFAOYSA-N	0	0	194.194	0.764	10	30		ACEERN
CC[C@H](CC#N)NCc1ncon1	231809304	1169405380	/nfs/dbraw/zinc/40/53/80/1169405380.db2.gz	HYNOHNNCYXMHSD-SSDOTTSWSA-N	0	0	180.211	0.851	10	30		ACEERN
N#Cc1cnc(Nc2cncnc2)cn1	232089682	1169405853	/nfs/dbraw/zinc/40/58/53/1169405853.db2.gz	XAXHUSGZXIZMTH-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
CO[C@@H](C)CNc1nccc(C#N)n1	231906635	1169406643	/nfs/dbraw/zinc/40/66/43/1169406643.db2.gz	VMMYWOCBZSYLKJ-ZETCQYMHSA-N	0	0	192.222	0.795	10	30		ACEERN
C#CCSCCNC(=O)C=C	231939136	1169406781	/nfs/dbraw/zinc/40/67/81/1169406781.db2.gz	HWZMIQBDLBHYFN-UHFFFAOYSA-N	0	0	169.249	0.655	10	30		ACEERN
CC[C@@H](CC#N)NCc1ncon1	231809302	1169406868	/nfs/dbraw/zinc/40/68/68/1169406868.db2.gz	HYNOHNNCYXMHSD-ZETCQYMHSA-N	0	0	180.211	0.851	10	30		ACEERN
N#Cc1ccnnc1Nc1cncnc1	232089580	1169406934	/nfs/dbraw/zinc/40/69/34/1169406934.db2.gz	HOVAQLXRVZHLQU-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](O)C(F)(F)F	233898778	1169411970	/nfs/dbraw/zinc/41/19/70/1169411970.db2.gz	KVCVEMYHOFXLBI-PHDIDXHHSA-N	0	0	196.172	0.801	10	30		ACEERN
CCN(C)C(=O)CCS	233425825	1169411986	/nfs/dbraw/zinc/41/19/86/1169411986.db2.gz	OHSUJUBKLLSPSQ-UHFFFAOYSA-N	0	0	147.243	0.785	10	30		ACEERN
CCC[C@H](C)N1CCNC[C@@H]1C#N	233335252	1169412604	/nfs/dbraw/zinc/41/26/04/1169412604.db2.gz	KOLOYNPCYISKAA-UWVGGRQHSA-N	0	0	181.283	0.972	10	30		ACEERN
CC[C@H](C#N)NC[C@H](O)C(F)(F)F	233890685	1169412612	/nfs/dbraw/zinc/41/26/12/1169412612.db2.gz	KVCVEMYHOFXLBI-RITPCOANSA-N	0	0	196.172	0.801	10	30		ACEERN
C#CCN(CC)C(=O)C(F)F	233441649	1169412668	/nfs/dbraw/zinc/41/26/68/1169412668.db2.gz	GWJLFAAJHFIVCL-UHFFFAOYSA-N	0	0	161.151	0.733	10	30		ACEERN
C#C[C@H](CCC)NS(C)(=O)=O	233358143	1169412849	/nfs/dbraw/zinc/41/28/49/1169412849.db2.gz	ALRGXPRGTFFSKA-SSDOTTSWSA-N	0	0	175.253	0.338	10	30		ACEERN
CC[C@@H](CC#N)[N@H+](C)CCC(=O)NC	233865559	1169413254	/nfs/dbraw/zinc/41/32/54/1169413254.db2.gz	RMONNZKLSNEIIA-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CC[C@@H](CC#N)[N@@H+]1CC[C@@H](C(N)=O)C1	233866673	1169413390	/nfs/dbraw/zinc/41/33/90/1169413390.db2.gz	DXRDAOQLEFGYHX-BDAKNGLRSA-N	0	0	195.266	0.486	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](O)C(F)(F)F	234033234	1169414683	/nfs/dbraw/zinc/41/46/83/1169414683.db2.gz	KVCVEMYHOFXLBI-NTSWFWBYSA-N	0	0	196.172	0.801	10	30		ACEERN
C#C[C@@H](C)Oc1nnccc1C#N	235241511	1169414903	/nfs/dbraw/zinc/41/49/03/1169414903.db2.gz	TVSWJBCTFOMFAY-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
C#C[C@H](CC)[NH2+]C[C@H](O)C(F)(F)F	234049404	1169415007	/nfs/dbraw/zinc/41/50/07/1169415007.db2.gz	HFMPFKVZVVEHHJ-RQJHMYQMSA-N	0	0	195.184	0.911	10	30		ACEERN
CC[C@H](COC)NC(=O)CCS	234036096	1169415035	/nfs/dbraw/zinc/41/50/35/1169415035.db2.gz	QKRPZNNRPLDGHJ-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
C#C[C@H](CC)[NH2+]C[C@@H](O)C(F)(F)F	234033226	1169415655	/nfs/dbraw/zinc/41/56/55/1169415655.db2.gz	HFMPFKVZVVEHHJ-RNFRBKRXSA-N	0	0	195.184	0.911	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](O)C(F)(F)F	234049420	1169415710	/nfs/dbraw/zinc/41/57/10/1169415710.db2.gz	KVCVEMYHOFXLBI-WDSKDSINSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cncn1C	235079747	1169416832	/nfs/dbraw/zinc/41/68/32/1169416832.db2.gz	DOCCIJMVMMJHPX-ZETCQYMHSA-N	0	0	192.222	0.404	10	30		ACEERN
Cc1cccc(NCC(N)=O)c1C#N	235782535	1169418059	/nfs/dbraw/zinc/41/80/59/1169418059.db2.gz	XSTGLPZXDAURPW-UHFFFAOYSA-N	0	0	189.218	0.764	10	30		ACEERN
C=CCNC(=O)Nc1ncccn1	238069327	1169419327	/nfs/dbraw/zinc/41/93/27/1169419327.db2.gz	OEAIWFMFSPDEPC-UHFFFAOYSA-N	0	0	178.195	0.784	10	30		ACEERN
O=C(CCS)NCC(F)F	236270869	1169419492	/nfs/dbraw/zinc/41/94/92/1169419492.db2.gz	SNUKUXYGXYSOOC-UHFFFAOYSA-N	0	0	169.196	0.688	10	30		ACEERN
O=C(CCS)NCC(F)(F)F	236107854	1169419517	/nfs/dbraw/zinc/41/95/17/1169419517.db2.gz	WAEIAEOZPWRBBC-UHFFFAOYSA-N	0	0	187.186	0.985	10	30		ACEERN
N#Cc1ncn(-c2ccccc2N)c1N	238651914	1169421552	/nfs/dbraw/zinc/42/15/52/1169421552.db2.gz	MNPMLILVJXDAPH-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
O=C(COc1ccc(O)cc1)NO	238710543	1169421910	/nfs/dbraw/zinc/42/19/10/1169421910.db2.gz	ONRLYHXDVGASJH-UHFFFAOYSA-N	0	0	183.163	0.276	10	30		ACEERN
C#CCNC(=O)CCCCCO	238654417	1169423088	/nfs/dbraw/zinc/42/30/88/1169423088.db2.gz	MUALFEIYNKHACZ-UHFFFAOYSA-N	0	0	169.224	0.289	10	30		ACEERN
CCOC[C@@H](O)CN1CCC[C@H]1C#N	250473940	1169424796	/nfs/dbraw/zinc/42/47/96/1169424796.db2.gz	DIJBFYRQYXFWDV-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
COC[C@@H](O)CN1CCCC[C@H]1C#N	250453367	1169424842	/nfs/dbraw/zinc/42/48/42/1169424842.db2.gz	GTTHYNZCRAXPIP-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
CCOC[C@@H](O)CN(C)[C@H](C)C#N	250491338	1169425311	/nfs/dbraw/zinc/42/53/11/1169425311.db2.gz	ILCPZKMKMJJPOS-BDAKNGLRSA-N	0	0	186.255	0.228	10	30		ACEERN
CCOC[C@H](O)CN1CCC[C@H]1C#N	250473945	1169425399	/nfs/dbraw/zinc/42/53/99/1169425399.db2.gz	DIJBFYRQYXFWDV-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
CCOC[C@H](O)CN(C)[C@H](C)C#N	250491342	1169425738	/nfs/dbraw/zinc/42/57/38/1169425738.db2.gz	ILCPZKMKMJJPOS-RKDXNWHRSA-N	0	0	186.255	0.228	10	30		ACEERN
CC[C@@H](O)CN(C)[C@H](C)C#N	251052735	1169427969	/nfs/dbraw/zinc/42/79/69/1169427969.db2.gz	GHZPJEQULVPQKQ-HTQZYQBOSA-N	0	0	156.229	0.601	10	30		ACEERN
C[C@H](O)CN1CCC[C@H]1C#N	251114109	1169428055	/nfs/dbraw/zinc/42/80/55/1169428055.db2.gz	PMRQJPIHHHCMPJ-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H](O)CN(C)[C@H](C)C#N	251132015	1169428230	/nfs/dbraw/zinc/42/82/30/1169428230.db2.gz	UKRVAELUMIAWNY-RQJHMYQMSA-N	0	0	142.202	0.211	10	30		ACEERN
C[C@@H]1C[C@@H]1NS(=O)(=O)[C@H](C)C#N	251796813	1169430585	/nfs/dbraw/zinc/43/05/85/1169430585.db2.gz	GDIVJGQVSLIDAC-QYNIQEEDSA-N	0	0	188.252	0.226	10	30		ACEERN
C[C@@H]1C[C@H]1NS(=O)(=O)[C@H](C)C#N	251796812	1169432137	/nfs/dbraw/zinc/43/21/37/1169432137.db2.gz	GDIVJGQVSLIDAC-FSDSQADBSA-N	0	0	188.252	0.226	10	30		ACEERN
Cc1coc(C(=O)N(C)CC#N)n1	259666185	1169439657	/nfs/dbraw/zinc/43/96/57/1169439657.db2.gz	ODCNIQDWPLHMEJ-UHFFFAOYSA-N	0	0	179.179	0.579	10	30		ACEERN
N#Cc1cc(-c2ccnc(N)n2)ccn1	259847800	1169443106	/nfs/dbraw/zinc/44/31/06/1169443106.db2.gz	YYSYRKNKNHOAAP-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C#C[C@@H](C)N1C[C@H](C)CS1(=O)=O	253150310	1169437541	/nfs/dbraw/zinc/43/75/41/1169437541.db2.gz	FDVNVMUNWAVGGT-JGVFFNPUSA-N	0	0	187.264	0.290	10	30		ACEERN
N#C[C@H]1COCCN1[C@@H]1CCCOC1	259630743	1169438830	/nfs/dbraw/zinc/43/88/30/1169438830.db2.gz	FZMDYIVQOMZAEJ-ZJUUUORDSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H](O)C(=O)Oc1ccc(C#N)cc1	259643656	1169439113	/nfs/dbraw/zinc/43/91/13/1169439113.db2.gz	SCBBSHHCPSCKJI-ZETCQYMHSA-N	0	0	191.186	0.844	10	30		ACEERN
Cc1coc(C(=O)N(C)[C@@H](C)C#N)n1	259646221	1169439151	/nfs/dbraw/zinc/43/91/51/1169439151.db2.gz	MABTUQILXVTAPW-ZETCQYMHSA-N	0	0	193.206	0.967	10	30		ACEERN
N#C[C@@H]1COCCN1[C@H]1CCCOC1	259630739	1169439210	/nfs/dbraw/zinc/43/92/10/1169439210.db2.gz	FZMDYIVQOMZAEJ-VHSXEESVSA-N	0	0	196.250	0.390	10	30		ACEERN
Cn1cncc1-c1cnc(C#N)cn1	259652886	1169439355	/nfs/dbraw/zinc/43/93/55/1169439355.db2.gz	JOJGFLYYNTXXKI-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
N#Cc1cnccc1-c1cnc(N)nc1	259642143	1169439745	/nfs/dbraw/zinc/43/97/45/1169439745.db2.gz	IQKWECLHCNRBGL-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
Cn1cc(-c2cc(C#N)cnn2)cn1	259638008	1169439817	/nfs/dbraw/zinc/43/98/17/1169439817.db2.gz	IGAZCGGWYNWJGG-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cc1ncc(CN(C)CC#N)n1C	259643105	1169439862	/nfs/dbraw/zinc/43/98/62/1169439862.db2.gz	IQXXZQOJKWUCBK-UHFFFAOYSA-N	0	0	178.239	0.684	10	30		ACEERN
N#C[C@@H]1COCCN1[C@@H]1CCCOC1	259630733	1169440105	/nfs/dbraw/zinc/44/01/05/1169440105.db2.gz	FZMDYIVQOMZAEJ-NXEZZACHSA-N	0	0	196.250	0.390	10	30		ACEERN
Cc1nnc([C@@H](C)N(C)CC#N)[nH]1	259624912	1169440339	/nfs/dbraw/zinc/44/03/39/1169440339.db2.gz	HBUVDGDZEFNMLA-ZCFIWIBFSA-N	0	0	179.227	0.630	10	30		ACEERN
Cc1coc(C(=O)N(C)[C@H](C)C#N)n1	259646217	1169440408	/nfs/dbraw/zinc/44/04/08/1169440408.db2.gz	MABTUQILXVTAPW-SSDOTTSWSA-N	0	0	193.206	0.967	10	30		ACEERN
Cn1cncc1-c1cc(C#N)cnn1	259674525	1169440413	/nfs/dbraw/zinc/44/04/13/1169440413.db2.gz	LNKCSVFJEIFLPD-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
C[C@H](O)C(=O)Oc1ncccc1C#N	259585895	1169440483	/nfs/dbraw/zinc/44/04/83/1169440483.db2.gz	ZFDKKHPUSDXSHQ-LURJTMIESA-N	0	0	192.174	0.239	10	30		ACEERN
N#C[C@H]1COCCN1[C@H]1CCCOC1	259630735	1169440879	/nfs/dbraw/zinc/44/08/79/1169440879.db2.gz	FZMDYIVQOMZAEJ-UWVGGRQHSA-N	0	0	196.250	0.390	10	30		ACEERN
Cc1nnc([C@H](C)N(C)CC#N)[nH]1	259624910	1169441084	/nfs/dbraw/zinc/44/10/84/1169441084.db2.gz	HBUVDGDZEFNMLA-LURJTMIESA-N	0	0	179.227	0.630	10	30		ACEERN
CC(C)[C@H](O)CN1CCC[C@H]1C#N	259804423	1169441722	/nfs/dbraw/zinc/44/17/22/1169441722.db2.gz	YWUOVUQKHYWCQM-VHSXEESVSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H](C#N)CNC(=O)Cc1ccon1	259839617	1169441784	/nfs/dbraw/zinc/44/17/84/1169441784.db2.gz	FIXSTCUHUOCGBO-ZETCQYMHSA-N	0	0	193.206	0.493	10	30		ACEERN
N#CCCc1ccncn1	259825058	1169441915	/nfs/dbraw/zinc/44/19/15/1169441915.db2.gz	NKLUSGRJTMAYCA-UHFFFAOYSA-N	0	0	133.154	0.933	10	30		ACEERN
Cc1cc(CN(C)CC#N)[nH]n1	259871341	1169441923	/nfs/dbraw/zinc/44/19/23/1169441923.db2.gz	VVLXORSODNKBEI-UHFFFAOYSA-N	0	0	164.212	0.674	10	30		ACEERN
CC(C)[C@@H](O)CN1CCC[C@H]1C#N	259804420	1169442068	/nfs/dbraw/zinc/44/20/68/1169442068.db2.gz	YWUOVUQKHYWCQM-UWVGGRQHSA-N	0	0	182.267	0.991	10	30		ACEERN
N#CCCNC(=O)Cc1ccon1	259789433	1169442170	/nfs/dbraw/zinc/44/21/70/1169442170.db2.gz	BIZTUHRZGXQCTI-UHFFFAOYSA-N	0	0	179.179	0.247	10	30		ACEERN
N#Cc1cc(-c2cnc(N)nc2)ccn1	259800398	1169442308	/nfs/dbraw/zinc/44/23/08/1169442308.db2.gz	VBVCJMYQBZVFHT-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
Cn1cncc1-c1cc(C#N)ncn1	259785708	1169442411	/nfs/dbraw/zinc/44/24/11/1169442411.db2.gz	WZEQYQQSZLZANA-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
N#Cc1cncc(Nc2ccncn2)n1	259759890	1169442511	/nfs/dbraw/zinc/44/25/11/1169442511.db2.gz	QLWKYOGDNPVJJQ-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
Cc1nc[nH]c1CN(C)CC#N	259863450	1169442601	/nfs/dbraw/zinc/44/26/01/1169442601.db2.gz	VELSNRIYJMKIGB-UHFFFAOYSA-N	0	0	164.212	0.674	10	30		ACEERN
C[C@H](C#N)CNC(=O)Cc1ccon1	259839609	1169442748	/nfs/dbraw/zinc/44/27/48/1169442748.db2.gz	FIXSTCUHUOCGBO-SSDOTTSWSA-N	0	0	193.206	0.493	10	30		ACEERN
Cn1cc(-c2cncc(C#N)n2)cn1	259765713	1169442881	/nfs/dbraw/zinc/44/28/81/1169442881.db2.gz	VFNMULGVALXEKI-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
N#Cc1ccnnc1Nc1ccncn1	259810496	1169443062	/nfs/dbraw/zinc/44/30/62/1169443062.db2.gz	VLLJBBODLWUARQ-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
Cc1cncc(CN(C)CC#N)n1	259816232	1169443066	/nfs/dbraw/zinc/44/30/66/1169443066.db2.gz	PWMJEXFEZOAMFY-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
CN(CC#N)C(=O)c1cccnn1	259797010	1169443112	/nfs/dbraw/zinc/44/31/12/1169443112.db2.gz	BVZUNZWFKKIROK-UHFFFAOYSA-N	0	0	176.179	0.072	10	30		ACEERN
C[C@H](O)C(=O)Oc1ccccc1C#N	259720372	1169443432	/nfs/dbraw/zinc/44/34/32/1169443432.db2.gz	XFLMSCUPYSSERL-ZETCQYMHSA-N	0	0	191.186	0.844	10	30		ACEERN
N#Cc1ccc(OC(=O)CO)c(F)c1	259732340	1169443453	/nfs/dbraw/zinc/44/34/53/1169443453.db2.gz	XZHPJQLQEVRMBX-UHFFFAOYSA-N	0	0	195.149	0.595	10	30		ACEERN
Cc1ccc(C(=O)N[C@@H](C)C#N)nn1	259783466	1169443769	/nfs/dbraw/zinc/44/37/69/1169443769.db2.gz	AZLBBIILMYDGPB-ZETCQYMHSA-N	0	0	190.206	0.427	10	30		ACEERN
N#Cc1cnnc(-c2cc[nH]n2)c1	259843015	1169443799	/nfs/dbraw/zinc/44/37/99/1169443799.db2.gz	SQWAHYJFIOOUCU-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#CCCc1cncnc1	259766961	1169443817	/nfs/dbraw/zinc/44/38/17/1169443817.db2.gz	GFTRZZPJWZMSNU-UHFFFAOYSA-N	0	0	133.154	0.933	10	30		ACEERN
N#Cc1cncc(-c2cc[nH]n2)n1	259802605	1169443863	/nfs/dbraw/zinc/44/38/63/1169443863.db2.gz	OOGDHQNHIPXJRN-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
CC(C)N1CC(OCC#N)C1	260359970	1169447792	/nfs/dbraw/zinc/44/77/92/1169447792.db2.gz	ZPGVPINGEXLBOC-UHFFFAOYSA-N	0	0	154.213	0.619	10	30		ACEERN
COc1cc(CCC#N)c(OC)nn1	260117524	1169444728	/nfs/dbraw/zinc/44/47/28/1169444728.db2.gz	NXRYYEJDGDOPRH-UHFFFAOYSA-N	0	0	193.206	0.950	10	30		ACEERN
CCOC(=O)N1CC[C@H](NCC#N)C1	260049625	1169444949	/nfs/dbraw/zinc/44/49/49/1169444949.db2.gz	LENORHYLFPQOLP-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
CN(CCC#N)C(=O)c1cccnn1	260106882	1169445045	/nfs/dbraw/zinc/44/50/45/1169445045.db2.gz	QZHYTDZGRZUCNG-UHFFFAOYSA-N	0	0	190.206	0.462	10	30		ACEERN
Cc1ccc(C(=O)NCCC#N)nn1	260057680	1169445103	/nfs/dbraw/zinc/44/51/03/1169445103.db2.gz	PIUVASUQKPITBA-UHFFFAOYSA-N	0	0	190.206	0.429	10	30		ACEERN
N#Cc1cncnc1-c1cc[nH]n1	259949384	1169445312	/nfs/dbraw/zinc/44/53/12/1169445312.db2.gz	DJNHYFRJHNYWMV-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#Cc1cc(-c2cc[nH]n2)ncn1	259925603	1169445331	/nfs/dbraw/zinc/44/53/31/1169445331.db2.gz	BBDFQDPOCXGBDW-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
CC(=O)N1CCC[C@@H](CNCC#N)C1	259897210	1169445507	/nfs/dbraw/zinc/44/55/07/1169445507.db2.gz	CHVVZPZYHHOWQJ-JTQLQIEISA-N	0	0	195.266	0.358	10	30		ACEERN
CC(=O)N1CCC[C@H](CNCC#N)C1	259897211	1169445797	/nfs/dbraw/zinc/44/57/97/1169445797.db2.gz	CHVVZPZYHHOWQJ-SNVBAGLBSA-N	0	0	195.266	0.358	10	30		ACEERN
CC(=O)N1CC[C@@H](OCC#N)C1	260008247	1169445871	/nfs/dbraw/zinc/44/58/71/1169445871.db2.gz	JGXGNRWWEUCLQP-MRVPVSSYSA-N	0	0	168.196	0.147	10	30		ACEERN
CC(=O)N1CC(OCCC#N)C1	259978103	1169446470	/nfs/dbraw/zinc/44/64/70/1169446470.db2.gz	HPLIUOUOVDTXBQ-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
N#Cc1ccnc(-c2cc[nH]n2)n1	260075752	1169446628	/nfs/dbraw/zinc/44/66/28/1169446628.db2.gz	NDBRVMQJXOFKKD-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
CC(C)C(=O)N1CC(OCCC#N)C1	259887525	1169446771	/nfs/dbraw/zinc/44/67/71/1169446771.db2.gz	BRHIEHTWIYWHOZ-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOC(=O)N1CC[C@@H](NCC#N)C1	260049622	1169446778	/nfs/dbraw/zinc/44/67/78/1169446778.db2.gz	LENORHYLFPQOLP-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
CS(=O)(=O)Cc1ccncc1C#N	259999778	1169446789	/nfs/dbraw/zinc/44/67/89/1169446789.db2.gz	COIFGRJCGFUQGO-UHFFFAOYSA-N	0	0	196.231	0.498	10	30		ACEERN
N#CCCNC(=O)c1cccnn1	259959650	1169446872	/nfs/dbraw/zinc/44/68/72/1169446872.db2.gz	LNCZVCZAOMOWNW-UHFFFAOYSA-N	0	0	176.179	0.120	10	30		ACEERN
CN(CCC#N)C(=O)Cc1ccon1	259947281	1169446924	/nfs/dbraw/zinc/44/69/24/1169446924.db2.gz	LAQUZMJVMNHEQC-UHFFFAOYSA-N	0	0	193.206	0.589	10	30		ACEERN
CC(=O)N1CCC[C@@H](OCCC#N)C1	260184774	1169447458	/nfs/dbraw/zinc/44/74/58/1169447458.db2.gz	QVYATUXHGNHZAL-SNVBAGLBSA-N	0	0	196.250	0.928	10	30		ACEERN
CC(C)C(=O)N1CC(OCC#N)C1	260281431	1169447414	/nfs/dbraw/zinc/44/74/14/1169447414.db2.gz	VVKKMBDZYVIVJD-UHFFFAOYSA-N	0	0	182.223	0.393	10	30		ACEERN
CC(=O)N1CCC[C@H](OCCC#N)C1	260184771	1169447958	/nfs/dbraw/zinc/44/79/58/1169447958.db2.gz	QVYATUXHGNHZAL-JTQLQIEISA-N	0	0	196.250	0.928	10	30		ACEERN
CC(=O)N1CCC[C@H](OCC#N)C1	260337239	1169447987	/nfs/dbraw/zinc/44/79/87/1169447987.db2.gz	YJOQKKPDLHKROJ-VIFPVBQESA-N	0	0	182.223	0.537	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cccnn1	260165656	1169448020	/nfs/dbraw/zinc/44/80/20/1169448020.db2.gz	TZMDZBQPSYOVHG-ZETCQYMHSA-N	0	0	190.206	0.461	10	30		ACEERN
C[C@@H](CC#N)NC(=O)Cc1ccon1	260233206	1169448184	/nfs/dbraw/zinc/44/81/84/1169448184.db2.gz	WTSBAZQQNXCNNO-ZETCQYMHSA-N	0	0	193.206	0.635	10	30		ACEERN
COC(=O)NCc1cncc(C#N)c1	260554980	1169448199	/nfs/dbraw/zinc/44/81/99/1169448199.db2.gz	XVQSTZJEPOYASE-UHFFFAOYSA-N	0	0	191.190	0.809	10	30		ACEERN
CC(=O)N1CCC(OCCC#N)CC1	260273346	1169448278	/nfs/dbraw/zinc/44/82/78/1169448278.db2.gz	VOVJNDUWZJFYKF-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CC(=O)N1CCC[C@@H]1CN(C)CC#N	260247797	1169448379	/nfs/dbraw/zinc/44/83/79/1169448379.db2.gz	UJQCFBRDBUBNQQ-SNVBAGLBSA-N	0	0	195.266	0.453	10	30		ACEERN
CCC(=O)NCc1cncc(C#N)c1	260475143	1169448626	/nfs/dbraw/zinc/44/86/26/1169448626.db2.gz	SLOGMJAIKLYXMY-UHFFFAOYSA-N	0	0	189.218	0.979	10	30		ACEERN
CC(=O)N1CC[C@H](CN(C)CC#N)C1	260319635	1169448994	/nfs/dbraw/zinc/44/89/94/1169448994.db2.gz	XMBFJPUAOGSBLB-SNVBAGLBSA-N	0	0	195.266	0.310	10	30		ACEERN
CCC(=O)NCc1ccnc(C#N)c1	260436525	1169448649	/nfs/dbraw/zinc/44/86/49/1169448649.db2.gz	QDLHBJIJOMPLMI-UHFFFAOYSA-N	0	0	189.218	0.979	10	30		ACEERN
CN(C)c1ncc(CCC#N)cn1	260269150	1169448698	/nfs/dbraw/zinc/44/86/98/1169448698.db2.gz	ZSPDXFHEAUQLMX-UHFFFAOYSA-N	0	0	176.223	0.999	10	30		ACEERN
Cc1ccc(C(=O)N(C)CC#N)nn1	260331757	1169448786	/nfs/dbraw/zinc/44/87/86/1169448786.db2.gz	ZYNILZQNKSZSNG-UHFFFAOYSA-N	0	0	190.206	0.381	10	30		ACEERN
CC(=O)N1CC[C@@H](OCCC#N)C1	260240650	1169448866	/nfs/dbraw/zinc/44/88/66/1169448866.db2.gz	UDZNIIIKNBYQSY-SECBINFHSA-N	0	0	182.223	0.537	10	30		ACEERN
N#C[C@@H]1COCCN1Cc1cnoc1	260308383	1169448917	/nfs/dbraw/zinc/44/89/17/1169448917.db2.gz	ZNQIOOXIYDHKLK-SECBINFHSA-N	0	0	193.206	0.399	10	30		ACEERN
N#CCCCNC(=O)Cc1ccon1	260165785	1169448953	/nfs/dbraw/zinc/44/89/53/1169448953.db2.gz	UAYLSTCVCXZNRU-UHFFFAOYSA-N	0	0	193.206	0.637	10	30		ACEERN
CC(=O)N1CC[C@@H](CN(C)CC#N)C1	260319630	1169448982	/nfs/dbraw/zinc/44/89/82/1169448982.db2.gz	XMBFJPUAOGSBLB-JTQLQIEISA-N	0	0	195.266	0.310	10	30		ACEERN
CC(=O)N1CCC[C@@H](OCC#N)C1	260337238	1169449095	/nfs/dbraw/zinc/44/90/95/1169449095.db2.gz	YJOQKKPDLHKROJ-SECBINFHSA-N	0	0	182.223	0.537	10	30		ACEERN
N#CCNC(=O)CSC1CC1	260158496	1169449654	/nfs/dbraw/zinc/44/96/54/1169449654.db2.gz	RZVIKAMOUXHZRW-UHFFFAOYSA-N	0	0	170.237	0.522	10	30		ACEERN
CCC1(CN2CC(C#N)C2)COC1	260405709	1169449412	/nfs/dbraw/zinc/44/94/12/1169449412.db2.gz	BTZBLWGHPAEBEN-UHFFFAOYSA-N	0	0	180.251	0.868	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cccnn1	260165651	1169449437	/nfs/dbraw/zinc/44/94/37/1169449437.db2.gz	TZMDZBQPSYOVHG-SSDOTTSWSA-N	0	0	190.206	0.461	10	30		ACEERN
COC(=O)NCc1ccc(C#N)nc1	260344600	1169449470	/nfs/dbraw/zinc/44/94/70/1169449470.db2.gz	LMTCIAVHRZADLT-UHFFFAOYSA-N	0	0	191.190	0.809	10	30		ACEERN
CN(C)C(=O)c1cnc(C#N)cn1	260267230	1169449478	/nfs/dbraw/zinc/44/94/78/1169449478.db2.gz	UPXHYEOMQUSFCO-UHFFFAOYSA-N	0	0	176.179	0.050	10	30		ACEERN
CC(=O)N1CCC[C@H]1CN(C)CC#N	260247793	1169449610	/nfs/dbraw/zinc/44/96/10/1169449610.db2.gz	UJQCFBRDBUBNQQ-JTQLQIEISA-N	0	0	195.266	0.453	10	30		ACEERN
Cc1nc(N)ncc1CCC#N	260266104	1169449658	/nfs/dbraw/zinc/44/96/58/1169449658.db2.gz	ZLTKBKDQIBOENC-UHFFFAOYSA-N	0	0	162.196	0.823	10	30		ACEERN
C[C@H](CC#N)NC(=O)Cc1ccon1	260233192	1169449708	/nfs/dbraw/zinc/44/97/08/1169449708.db2.gz	WTSBAZQQNXCNNO-SSDOTTSWSA-N	0	0	193.206	0.635	10	30		ACEERN
N#C[C@H]1COCCN1Cc1cnoc1	260308391	1169449715	/nfs/dbraw/zinc/44/97/15/1169449715.db2.gz	ZNQIOOXIYDHKLK-VIFPVBQESA-N	0	0	193.206	0.399	10	30		ACEERN
N#CC1CC(NC(=O)NC2CC2)C1	260314101	1169449763	/nfs/dbraw/zinc/44/97/63/1169449763.db2.gz	BRJPQEFTDFHDHB-UHFFFAOYSA-N	0	0	179.223	0.750	10	30		ACEERN
N#C[C@H]1CC[C@@H](N2CCOC(=O)C2)C1	261004171	1169450415	/nfs/dbraw/zinc/45/04/15/1169450415.db2.gz	WPFKIUNFPWXJDH-DTWKUNHWSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@@H]1CC[C@@H](N2CCOC(=O)C2)C1	261004173	1169450890	/nfs/dbraw/zinc/45/08/90/1169450890.db2.gz	WPFKIUNFPWXJDH-RKDXNWHRSA-N	0	0	194.234	0.537	10	30		ACEERN
CC1(CN2CC(C#N)C2)COC1	260993854	1169451581	/nfs/dbraw/zinc/45/15/81/1169451581.db2.gz	QXMDKFXVYZZAFL-UHFFFAOYSA-N	0	0	166.224	0.478	10	30		ACEERN
N#C[C@@H]1CC[C@H](N2CCOC(=O)C2)C1	261004170	1169451646	/nfs/dbraw/zinc/45/16/46/1169451646.db2.gz	WPFKIUNFPWXJDH-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC1(Cn2ccnn2)CC1	261009129	1169451705	/nfs/dbraw/zinc/45/17/05/1169451705.db2.gz	VQWVOOZLSHMFDX-UHFFFAOYSA-N	0	0	148.169	0.582	10	30		ACEERN
N#C[C@H]1CC[C@H](N2CCOC(=O)C2)C1	261004172	1169452403	/nfs/dbraw/zinc/45/24/03/1169452403.db2.gz	WPFKIUNFPWXJDH-IUCAKERBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC1CN(CC2CC2)C1	261005279	1169452698	/nfs/dbraw/zinc/45/26/98/1169452698.db2.gz	UOSLQEFXBGFUTK-UHFFFAOYSA-N	0	0	136.198	0.852	10	30		ACEERN
COc1ncc(CCC#N)cn1	260631469	1169452847	/nfs/dbraw/zinc/45/28/47/1169452847.db2.gz	YTHXFQXDVYYAGE-UHFFFAOYSA-N	0	0	163.180	0.941	10	30		ACEERN
CN(CC#N)C1CCS(=O)CC1	260758569	1169452885	/nfs/dbraw/zinc/45/28/85/1169452885.db2.gz	NEBOKBCPVHGGQE-UHFFFAOYSA-N	0	0	186.280	0.353	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@H](C1)C2O	260993354	1169453011	/nfs/dbraw/zinc/45/30/11/1169453011.db2.gz	UIHZKUUXOVVRII-ULKQDVFKSA-N	0	0	180.251	0.603	10	30		ACEERN
C=CCn1cc(CC(=O)OC)cn1	261166073	1169453912	/nfs/dbraw/zinc/45/39/12/1169453912.db2.gz	XLHNHVPLZHRUPG-UHFFFAOYSA-N	0	0	180.207	0.785	10	30		ACEERN
N#C[C@@H]1CC[C@@H](N2CC(O)C2)C1	261135722	1169454392	/nfs/dbraw/zinc/45/43/92/1169454392.db2.gz	NLHVRWRDTKZAJZ-HTQZYQBOSA-N	0	0	166.224	0.355	10	30		ACEERN
N#C[C@@H]1CC[C@H](N2CC(O)C2)C1	261135730	1169454433	/nfs/dbraw/zinc/45/44/33/1169454433.db2.gz	NLHVRWRDTKZAJZ-SFYZADRCSA-N	0	0	166.224	0.355	10	30		ACEERN
N#C[C@H]1CC[C@@H](N2CC(O)C2)C1	261135727	1169454464	/nfs/dbraw/zinc/45/44/64/1169454464.db2.gz	NLHVRWRDTKZAJZ-JGVFFNPUSA-N	0	0	166.224	0.355	10	30		ACEERN
N#C[C@H]1CC[C@H](N2CC(O)C2)C1	261135735	1169454630	/nfs/dbraw/zinc/45/46/30/1169454630.db2.gz	NLHVRWRDTKZAJZ-YUMQZZPRSA-N	0	0	166.224	0.355	10	30		ACEERN
N#Cc1ccnc(-c2ccncn2)n1	261144754	1169454905	/nfs/dbraw/zinc/45/49/05/1169454905.db2.gz	QPHWNNSHVAEIEQ-UHFFFAOYSA-N	0	0	183.174	0.805	10	30		ACEERN
N#CCOC1CC1	261101340	1169455311	/nfs/dbraw/zinc/45/53/11/1169455311.db2.gz	YISNZIRGYLHYRC-UHFFFAOYSA-N	0	0	97.117	0.689	10	30		ACEERN
Cc1noc(NCCC#N)n1	261149254	1169455408	/nfs/dbraw/zinc/45/54/08/1169455408.db2.gz	RAYLQOPBAKFAGT-UHFFFAOYSA-N	0	0	152.157	0.704	10	30		ACEERN
N#Cc1ccnc(-c2cncnc2)n1	261133637	1169455506	/nfs/dbraw/zinc/45/55/06/1169455506.db2.gz	MTRBWPPUZBOXQZ-UHFFFAOYSA-N	0	0	183.174	0.805	10	30		ACEERN
CN1CC(OCCC#N)C1	261158731	1169455611	/nfs/dbraw/zinc/45/56/11/1169455611.db2.gz	WGACRPBBEVMWAR-UHFFFAOYSA-N	0	0	140.186	0.231	10	30		ACEERN
Cn1ccc(CCC#N)cc1=O	261259722	1169456589	/nfs/dbraw/zinc/45/65/89/1169456589.db2.gz	DWAOYWOKIWYZMN-UHFFFAOYSA-N	0	0	162.192	0.841	10	30		ACEERN
N#CCN1CC[C@H](F)C1	261330014	1169456678	/nfs/dbraw/zinc/45/66/78/1169456678.db2.gz	STDNVUHCQUSJCB-LURJTMIESA-N	0	0	128.150	0.554	10	30		ACEERN
COc1ncc(CCC#N)c(OC)n1	261276207	1169456688	/nfs/dbraw/zinc/45/66/88/1169456688.db2.gz	RNVVEMVDRPRBPX-UHFFFAOYSA-N	0	0	193.206	0.950	10	30		ACEERN
N#CCCCc1cnc(N)nc1	261259203	1169456742	/nfs/dbraw/zinc/45/67/42/1169456742.db2.gz	DPAKBHJMHHYYOK-UHFFFAOYSA-N	0	0	162.196	0.905	10	30		ACEERN
N#CCc1nnc([C@@H]2CCOC2)o1	261320034	1169456891	/nfs/dbraw/zinc/45/68/91/1169456891.db2.gz	HRQDGUOTWNIXBG-ZCFIWIBFSA-N	0	0	179.179	0.640	10	30		ACEERN
N#Cc1cnc(-c2cn[nH]c2)nc1	261251633	1169456903	/nfs/dbraw/zinc/45/69/03/1169456903.db2.gz	ADJHKNGWLAKVND-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#CCc1nnc([C@H]2CCOC2)o1	261320033	1169456921	/nfs/dbraw/zinc/45/69/21/1169456921.db2.gz	HRQDGUOTWNIXBG-LURJTMIESA-N	0	0	179.179	0.640	10	30		ACEERN
N#Cc1cnc(-c2ccncn2)nc1	261270171	1169457149	/nfs/dbraw/zinc/45/71/49/1169457149.db2.gz	JCMSNFPCBYUCBS-UHFFFAOYSA-N	0	0	183.174	0.805	10	30		ACEERN
N#CCCc1cnn(CCO)c1	261301773	1169457252	/nfs/dbraw/zinc/45/72/52/1169457252.db2.gz	QYZBJFCALVUKKQ-UHFFFAOYSA-N	0	0	165.196	0.332	10	30		ACEERN
N#CCCc1cnc(N)nc1	261219570	1169457360	/nfs/dbraw/zinc/45/73/60/1169457360.db2.gz	MPFPKQGIYLQPKJ-UHFFFAOYSA-N	0	0	148.169	0.515	10	30		ACEERN
N#CCCc1cnn(C2COC2)c1	261313819	1169457506	/nfs/dbraw/zinc/45/75/06/1169457506.db2.gz	ZTGZGBAHAWXGOL-UHFFFAOYSA-N	0	0	177.207	0.911	10	30		ACEERN
N#Cc1cn(-c2ccc(N)cc2)nn1	261253038	1169457624	/nfs/dbraw/zinc/45/76/24/1169457624.db2.gz	AUFLDTRYZHMEJM-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#CCN1CC[C@@H](F)C1	261330015	1169457634	/nfs/dbraw/zinc/45/76/34/1169457634.db2.gz	STDNVUHCQUSJCB-ZCFIWIBFSA-N	0	0	128.150	0.554	10	30		ACEERN
Cn1cc(-c2ncc(C#N)cn2)cn1	261308497	1169457657	/nfs/dbraw/zinc/45/76/57/1169457657.db2.gz	VMKRKZYHNBXDKK-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
CCC[C@H](C)N1CCNC[C@H]1C#N	300347238	1169458760	/nfs/dbraw/zinc/45/87/60/1169458760.db2.gz	KOLOYNPCYISKAA-VHSXEESVSA-N	0	0	181.283	0.972	10	30		ACEERN
CCC[C@@H](C)N1CCNC[C@H]1C#N	300347237	1169460152	/nfs/dbraw/zinc/46/01/52/1169460152.db2.gz	KOLOYNPCYISKAA-NXEZZACHSA-N	0	0	181.283	0.972	10	30		ACEERN
COc1cc(NC(=O)CC#N)nn1C	300780351	1169461172	/nfs/dbraw/zinc/46/11/72/1169461172.db2.gz	QZHOJDFWQMLASL-UHFFFAOYSA-N	0	0	194.194	0.281	10	30		ACEERN
N#CCCSCC(=O)NC1CC1	300781522	1169461530	/nfs/dbraw/zinc/46/15/30/1169461530.db2.gz	VBHNARCQXZLDLZ-UHFFFAOYSA-N	0	0	184.264	0.912	10	30		ACEERN
C#CCCSCC(N)=O	300766513	1169461596	/nfs/dbraw/zinc/46/15/96/1169461596.db2.gz	BUPFUWVXHGMPGE-UHFFFAOYSA-N	0	0	143.211	0.228	10	30		ACEERN
N#Cc1cncnc1N1CC=CC1	306150744	1169463174	/nfs/dbraw/zinc/46/31/74/1169463174.db2.gz	GCFKUURSKOEFRZ-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
C=C[C@@H](OC1COC1)C(=O)OC	301032897	1169464190	/nfs/dbraw/zinc/46/41/90/1169464190.db2.gz	SCSKPLZTXXFOLL-SSDOTTSWSA-N	0	0	172.180	0.129	10	30		ACEERN
C#CCNC(=O)Cc1cc(C)on1	306154305	1169464696	/nfs/dbraw/zinc/46/46/96/1169464696.db2.gz	BEDHQYOTCFEYOO-UHFFFAOYSA-N	0	0	178.191	0.275	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cncnc1	306153056	1169464750	/nfs/dbraw/zinc/46/47/50/1169464750.db2.gz	IEGPDOQHDMXBJX-SECBINFHSA-N	0	0	175.235	0.930	10	30		ACEERN
C#CCCn1cnnc1[S@](C)=O	306154816	1169464778	/nfs/dbraw/zinc/46/47/78/1169464778.db2.gz	IEVDFASQSBUWKM-LBPRGKRZSA-N	0	0	183.236	0.039	10	30		ACEERN
C#CCCn1cnnc1[S@@](C)=O	306154815	1169464825	/nfs/dbraw/zinc/46/48/25/1169464825.db2.gz	IEVDFASQSBUWKM-GFCCVEGCSA-N	0	0	183.236	0.039	10	30		ACEERN
C#CCONC(=O)[C@@H]1[C@H]2CCC[C@H]21	306179431	1169465482	/nfs/dbraw/zinc/46/54/82/1169465482.db2.gz	GYWPJUAPKKEDBD-BRPSZJMVSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CCN(C)c1ncncc1C#N	306179513	1169465566	/nfs/dbraw/zinc/46/55/66/1169465566.db2.gz	HDMZFLLQBVVARI-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
O=C(NO)[C@@H]1CCCOCC1	306199994	1169466189	/nfs/dbraw/zinc/46/61/89/1169466189.db2.gz	AEJNDETXOOREEK-ZCFIWIBFSA-N	0	0	159.185	0.309	10	30		ACEERN
O=C(NO)[C@H]1CCCOCC1	306199988	1169466532	/nfs/dbraw/zinc/46/65/32/1169466532.db2.gz	AEJNDETXOOREEK-LURJTMIESA-N	0	0	159.185	0.309	10	30		ACEERN
CCc1nnc(NCC#N)nc1CC	306275699	1169470311	/nfs/dbraw/zinc/47/03/11/1169470311.db2.gz	QZIRDIADHKZWKO-UHFFFAOYSA-N	0	0	191.238	0.932	10	30		ACEERN
COC1CN(c2cnc(C#N)cn2)C1	306307690	1169471706	/nfs/dbraw/zinc/47/17/06/1169471706.db2.gz	NPQLDGWXQIMGNL-UHFFFAOYSA-N	0	0	190.206	0.183	10	30		ACEERN
CC1(C#N)CCN(C(=O)CO)CC1	306335969	1169472183	/nfs/dbraw/zinc/47/21/83/1169472183.db2.gz	GNBCUXJIBHSTQT-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
COCc1cc(NCC#N)ncn1	306361362	1169474330	/nfs/dbraw/zinc/47/43/30/1169474330.db2.gz	OYWQGTRVXHIBJV-UHFFFAOYSA-N	0	0	178.195	0.558	10	30		ACEERN
N#CCC(=O)N1CC=CC1	306378595	1169474499	/nfs/dbraw/zinc/47/44/99/1169474499.db2.gz	OUYTWFUATNXNFO-UHFFFAOYSA-N	0	0	136.154	0.298	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H]1C#N	306361280	1169474607	/nfs/dbraw/zinc/47/46/07/1169474607.db2.gz	OVXAIYWROMOBMD-QMMMGPOBSA-N	0	0	179.223	0.870	10	30		ACEERN
N#CC1CN(c2cccnn2)C1	306359371	1169475110	/nfs/dbraw/zinc/47/51/10/1169475110.db2.gz	BXUVTILGOKZEQT-UHFFFAOYSA-N	0	0	160.180	0.436	10	30		ACEERN
C[C@H](C#N)C(=O)N1Cc2c[nH]nc2C1	306413314	1169478819	/nfs/dbraw/zinc/47/88/19/1169478819.db2.gz	SCYNPTQUISCJIY-ZCFIWIBFSA-N	0	0	190.206	0.412	10	30		ACEERN
C#CCCNC(=O)[C@]1(F)CCOC1	306410034	1169479119	/nfs/dbraw/zinc/47/91/19/1169479119.db2.gz	JGDISCFWROWUOB-VIFPVBQESA-N	0	0	185.198	0.255	10	30		ACEERN
C[C@@H](C#N)C(=O)N1Cc2c[nH]nc2C1	306413312	1169479185	/nfs/dbraw/zinc/47/91/85/1169479185.db2.gz	SCYNPTQUISCJIY-LURJTMIESA-N	0	0	190.206	0.412	10	30		ACEERN
C#CCN(CC#C)CC#N	306435807	1169480344	/nfs/dbraw/zinc/48/03/44/1169480344.db2.gz	BSSFFFVKZOENTP-UHFFFAOYSA-N	0	0	132.166	0.078	10	30		ACEERN
Cc1ccnc(C(=O)OCC#N)n1	306457858	1169481373	/nfs/dbraw/zinc/48/13/73/1169481373.db2.gz	WSSPDJKFGZSURX-UHFFFAOYSA-N	0	0	177.163	0.465	10	30		ACEERN
C#CCN(C)C(=O)c1ccc(C)nn1	306575381	1169484076	/nfs/dbraw/zinc/48/40/76/1169484076.db2.gz	JJIREBZVPGUVMM-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CC(=O)N(C)CC1CCC1	306696537	1169487184	/nfs/dbraw/zinc/48/71/84/1169487184.db2.gz	WSXQVKBUDODSPN-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CC(C)(C)O	306794381	1169489852	/nfs/dbraw/zinc/48/98/52/1169489852.db2.gz	HRJHKINIKNJCEF-QMMMGPOBSA-N	0	0	183.251	0.675	10	30		ACEERN
N#CCn1cnc(C2CC2)cc1=O	306875971	1169490448	/nfs/dbraw/zinc/49/04/48/1169490448.db2.gz	BEMOZVHMDYFOIS-UHFFFAOYSA-N	0	0	175.191	0.644	10	30		ACEERN
CC[C@@H](CC#N)N1CCOC[C@H](O)C1	306900971	1169490498	/nfs/dbraw/zinc/49/04/98/1169490498.db2.gz	FYNSIAURKDKOHO-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1nocc1CNC(=O)CC#N	306880082	1169490808	/nfs/dbraw/zinc/49/08/08/1169490808.db2.gz	FSMURGOVZPCJIZ-UHFFFAOYSA-N	0	0	179.179	0.513	10	30		ACEERN
CC[C@@H](CC#N)N1CCOC[C@@H](O)C1	306900970	1169491096	/nfs/dbraw/zinc/49/10/96/1169491096.db2.gz	FYNSIAURKDKOHO-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC[C@H](CC#N)N1CCOC[C@H](O)C1	306900969	1169491483	/nfs/dbraw/zinc/49/14/83/1169491483.db2.gz	FYNSIAURKDKOHO-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC[C@H](CC#N)N1CCOC[C@@H](O)C1	306900972	1169491878	/nfs/dbraw/zinc/49/18/78/1169491878.db2.gz	FYNSIAURKDKOHO-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(C)[C@](C)(C#N)NS(C)(=O)=O	306941065	1169494806	/nfs/dbraw/zinc/49/48/06/1169494806.db2.gz	HNHUOVZFUADJJI-ZETCQYMHSA-N	0	0	190.268	0.474	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@H](O)CC[C@H]1C	306958463	1169495516	/nfs/dbraw/zinc/49/55/16/1169495516.db2.gz	VRLLJUQBCHSGJF-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
CC(C)[C@@](C)(C#N)NS(C)(=O)=O	306941063	1169495628	/nfs/dbraw/zinc/49/56/28/1169495628.db2.gz	HNHUOVZFUADJJI-SSDOTTSWSA-N	0	0	190.268	0.474	10	30		ACEERN
C#CC(=O)NCCc1ccc(C)o1	306953047	1169496157	/nfs/dbraw/zinc/49/61/57/1169496157.db2.gz	HPMOXKYZGUCHEY-UHFFFAOYSA-N	0	0	177.203	0.880	10	30		ACEERN
C[C@H]1C[C@@H](O)CN(CC#N)C1	307017097	1169498019	/nfs/dbraw/zinc/49/80/19/1169498019.db2.gz	SBXHGBAJCWHHMG-JGVFFNPUSA-N	0	0	154.213	0.213	10	30		ACEERN
C=C(C)CCNc1ncnc(N)n1	307054566	1169498785	/nfs/dbraw/zinc/49/87/85/1169498785.db2.gz	XKEUCDZDRSQTLU-UHFFFAOYSA-N	0	0	179.227	0.832	10	30		ACEERN
C[C@H]1[C@@H](O)CCCN1CC#N	307087697	1169500393	/nfs/dbraw/zinc/50/03/93/1169500393.db2.gz	RYHNXHWHPHRFGV-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
CC[C@@H]1[C@H](CO)CCN1CC#N	307077542	1169501041	/nfs/dbraw/zinc/50/10/41/1169501041.db2.gz	PNSDJSQRQPBBFH-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
N#CCOC(=O)c1cncnc1	307077646	1169501201	/nfs/dbraw/zinc/50/12/01/1169501201.db2.gz	GGSXVNAPSSGSHX-UHFFFAOYSA-N	0	0	163.136	0.157	10	30		ACEERN
C#CCN1C[C@H](O)CC(F)(F)C1	307081405	1169501295	/nfs/dbraw/zinc/50/12/95/1169501295.db2.gz	JHVZYQZIXMHBLZ-SSDOTTSWSA-N	0	0	175.178	0.322	10	30		ACEERN
C#CCCNC(=O)C1=COCCC1	307084852	1169501858	/nfs/dbraw/zinc/50/18/58/1169501858.db2.gz	LTMAQHKISILBJC-UHFFFAOYSA-N	0	0	179.219	0.820	10	30		ACEERN
CC#CC(=O)N1CCCCCO1	307082516	1169502936	/nfs/dbraw/zinc/50/29/36/1169502936.db2.gz	QGENCNSMGFFWGN-UHFFFAOYSA-N	0	0	167.208	0.954	10	30		ACEERN
CC[C@H]1[C@H](CO)CCN1CC#N	307077551	1169503176	/nfs/dbraw/zinc/50/31/76/1169503176.db2.gz	PNSDJSQRQPBBFH-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
CC[C@H]1[C@@H](CO)CCN1CC#N	307077532	1169503418	/nfs/dbraw/zinc/50/34/18/1169503418.db2.gz	PNSDJSQRQPBBFH-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
CC[C@@H]1[C@@H](CO)CCN1CC#N	307077554	1169503500	/nfs/dbraw/zinc/50/35/00/1169503500.db2.gz	PNSDJSQRQPBBFH-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
C#CC(=O)Nc1c(C)c(C)nn1C	307248272	1169511604	/nfs/dbraw/zinc/51/16/04/1169511604.db2.gz	FBQOUPAFRVRZLO-UHFFFAOYSA-N	0	0	177.207	0.609	10	30		ACEERN
C[C@H](C#N)Sc1nnc(CO)n1C	307136254	1169504516	/nfs/dbraw/zinc/50/45/16/1169504516.db2.gz	UBRSUBNYEGAFPJ-RXMQYKEDSA-N	0	0	198.251	0.312	10	30		ACEERN
C[C@@H](C#N)Sc1nnc(CO)n1C	307136255	1169504652	/nfs/dbraw/zinc/50/46/52/1169504652.db2.gz	UBRSUBNYEGAFPJ-YFKPBYRVSA-N	0	0	198.251	0.312	10	30		ACEERN
CC1(C)CN(S(=O)(=O)CC#N)C1	307204418	1169506218	/nfs/dbraw/zinc/50/62/18/1169506218.db2.gz	IENPLHVQMFRGEW-UHFFFAOYSA-N	0	0	188.252	0.182	10	30		ACEERN
CN(CC#N)Cc1ccncn1	307202351	1169506843	/nfs/dbraw/zinc/50/68/43/1169506843.db2.gz	DRLYZHFBNZYGJB-UHFFFAOYSA-N	0	0	162.196	0.432	10	30		ACEERN
N#Cc1ccc(N2CC=CC2)nn1	307210242	1169508273	/nfs/dbraw/zinc/50/82/73/1169508273.db2.gz	MFHPWVNUYPYNGP-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
N#CC[C@@H](O)Cn1ccnc1C#N	307208902	1169508924	/nfs/dbraw/zinc/50/89/24/1169508924.db2.gz	OQQGNPAMTWGUIT-SSDOTTSWSA-N	0	0	176.179	0.029	10	30		ACEERN
CC(C)S(=O)(=O)NC1(C#N)CC1	307225929	1169509686	/nfs/dbraw/zinc/50/96/86/1169509686.db2.gz	VBGLRKASYCYFHF-UHFFFAOYSA-N	0	0	188.252	0.370	10	30		ACEERN
CC#CC(=O)N[C@H](CC)[C@@H](C)O	307227128	1169509728	/nfs/dbraw/zinc/50/97/28/1169509728.db2.gz	GORJJJVWDUBFCQ-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
CN(CC#N)Cc1cocn1	307221287	1169509735	/nfs/dbraw/zinc/50/97/35/1169509735.db2.gz	PTEDGTYEYAIKLL-UHFFFAOYSA-N	0	0	151.169	0.630	10	30		ACEERN
O=C(C[C@@H]1C=CCC1)NO	307231904	1169509934	/nfs/dbraw/zinc/50/99/34/1169509934.db2.gz	BQSGSSLGKAQJST-ZCFIWIBFSA-N	0	0	141.170	0.848	10	30		ACEERN
C#CC(C)(C)N(C)CC#N	307234872	1169510136	/nfs/dbraw/zinc/51/01/36/1169510136.db2.gz	FLOYLEDIBJUXCF-UHFFFAOYSA-N	0	0	136.198	0.854	10	30		ACEERN
O=C(C[C@H]1C=CCC1)NO	307231902	1169510452	/nfs/dbraw/zinc/51/04/52/1169510452.db2.gz	BQSGSSLGKAQJST-LURJTMIESA-N	0	0	141.170	0.848	10	30		ACEERN
CC#CC(=O)N[C@@H](CC)[C@@H](C)O	307227130	1169510671	/nfs/dbraw/zinc/51/06/71/1169510671.db2.gz	GORJJJVWDUBFCQ-SFYZADRCSA-N	0	0	169.224	0.285	10	30		ACEERN
N#CCNC(=O)Cc1ccncc1	307259500	1169512660	/nfs/dbraw/zinc/51/26/60/1169512660.db2.gz	GLUFOSUZCBNXSL-UHFFFAOYSA-N	0	0	175.191	0.264	10	30		ACEERN
C#CCCNc1cc(C)nc(CO)n1	307320215	1169514474	/nfs/dbraw/zinc/51/44/74/1169514474.db2.gz	UTXMDXGQQKEIOZ-UHFFFAOYSA-N	0	0	191.234	0.713	10	30		ACEERN
N#Cc1ccnnc1N1C[C@H]2C[C@H]2C1	307324669	1169514708	/nfs/dbraw/zinc/51/47/08/1169514708.db2.gz	DWOMGOTVWUQLQG-DTORHVGOSA-N	0	0	186.218	0.804	10	30		ACEERN
CC1(C)C[C@@H](O)CCN(CC#N)C1	307387191	1169516709	/nfs/dbraw/zinc/51/67/09/1169516709.db2.gz	MHDQVWFKKRKPBS-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
CC1(C)C[C@H](O)CCN(CC#N)C1	307387190	1169516865	/nfs/dbraw/zinc/51/68/65/1169516865.db2.gz	MHDQVWFKKRKPBS-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](C)C(F)F	307390343	1169519602	/nfs/dbraw/zinc/51/96/02/1169519602.db2.gz	SFTFNVBFYCBIPE-CRCLSJGQSA-N	0	0	176.166	0.916	10	30		ACEERN
CC1(C(=O)NO)CCC1	307421656	1169519606	/nfs/dbraw/zinc/51/96/06/1169519606.db2.gz	MPKUAEXTCWWAQW-UHFFFAOYSA-N	0	0	129.159	0.682	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)C(F)F	307390345	1169519625	/nfs/dbraw/zinc/51/96/25/1169519625.db2.gz	SFTFNVBFYCBIPE-UHNVWZDZSA-N	0	0	176.166	0.916	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H](C)C(F)F	307390346	1169519934	/nfs/dbraw/zinc/51/99/34/1169519934.db2.gz	SFTFNVBFYCBIPE-WHFBIAKZSA-N	0	0	176.166	0.916	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)C(F)F	307390344	1169520362	/nfs/dbraw/zinc/52/03/62/1169520362.db2.gz	SFTFNVBFYCBIPE-RFZPGFLSSA-N	0	0	176.166	0.916	10	30		ACEERN
C[C@H](CC(=O)NO)n1cccc1	307436764	1169521514	/nfs/dbraw/zinc/52/15/14/1169521514.db2.gz	LMWNOVZTTRWVDE-SSDOTTSWSA-N	0	0	168.196	0.945	10	30		ACEERN
Cc1nc(NCC#N)nc(N(C)C)n1	307439058	1169522009	/nfs/dbraw/zinc/52/20/09/1169522009.db2.gz	WHSJFVLBVFMLDZ-UHFFFAOYSA-N	0	0	192.226	0.182	10	30		ACEERN
CC#CC(=O)N(C)Cc1ccon1	307441424	1169522557	/nfs/dbraw/zinc/52/25/57/1169522557.db2.gz	AECOJOVRDQARIE-UHFFFAOYSA-N	0	0	178.191	0.656	10	30		ACEERN
N#Cc1ccc(C(=O)NO)cn1	307441286	1169522588	/nfs/dbraw/zinc/52/25/88/1169522588.db2.gz	ZXKNPWOPCKLLGH-UHFFFAOYSA-N	0	0	163.136	0.072	10	30		ACEERN
O=C(NO)[C@H]1C[C@@H]1C(F)F	307481903	1169523503	/nfs/dbraw/zinc/52/35/03/1169523503.db2.gz	QFVQCABABGRONQ-HRFVKAFMSA-N	0	0	151.112	0.393	10	30		ACEERN
N#CCOC(=O)c1ccnnc1	307479826	1169524338	/nfs/dbraw/zinc/52/43/38/1169524338.db2.gz	JUVMBIULWVINRJ-UHFFFAOYSA-N	0	0	163.136	0.157	10	30		ACEERN
CC(C)(O)CNc1cnc(C#N)nc1	307477238	1169524428	/nfs/dbraw/zinc/52/44/28/1169524428.db2.gz	HNUIQYKAXHGZNA-UHFFFAOYSA-N	0	0	192.222	0.531	10	30		ACEERN
N#Cc1cnc(N2CC=CC2)cn1	307507221	1169524969	/nfs/dbraw/zinc/52/49/69/1169524969.db2.gz	ZHCIKLOFULGTDQ-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
N#CCn1ccc(=O)c([N+](=O)[O-])c1	307541014	1169526566	/nfs/dbraw/zinc/52/65/66/1169526566.db2.gz	RLXCNZYWDIFNDC-UHFFFAOYSA-N	0	0	179.135	0.280	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCCC1=O	307564542	1169527575	/nfs/dbraw/zinc/52/75/75/1169527575.db2.gz	BGRFONFWWJWOGU-ZETCQYMHSA-N	0	0	180.207	0.385	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCCC1=O	307564540	1169527661	/nfs/dbraw/zinc/52/76/61/1169527661.db2.gz	BGRFONFWWJWOGU-SSDOTTSWSA-N	0	0	180.207	0.385	10	30		ACEERN
C[C@@H]1CC[C@@H]1NC(=O)NCCC#N	307609171	1169530547	/nfs/dbraw/zinc/53/05/47/1169530547.db2.gz	DOQUCTHVDGTIDK-SFYZADRCSA-N	0	0	181.239	0.998	10	30		ACEERN
O=C(NO)C1CC=CC1	307602398	1169530665	/nfs/dbraw/zinc/53/06/65/1169530665.db2.gz	TXBKUWNPRUQOHE-UHFFFAOYSA-N	0	0	127.143	0.458	10	30		ACEERN
C[C@H]1CC[C@H]1NC(=O)NCCC#N	307609169	1169531088	/nfs/dbraw/zinc/53/10/88/1169531088.db2.gz	DOQUCTHVDGTIDK-JGVFFNPUSA-N	0	0	181.239	0.998	10	30		ACEERN
CC(=O)OCn1ccnc1C#N	307589447	1169531458	/nfs/dbraw/zinc/53/14/58/1169531458.db2.gz	BCMCUZSHSRMAHS-UHFFFAOYSA-N	0	0	165.152	0.275	10	30		ACEERN
C[C@H]1CN(C(=O)C2(C#N)CC2)C[C@@H]1O	307589803	1169531727	/nfs/dbraw/zinc/53/17/27/1169531727.db2.gz	BCUBQZVJQZNVSN-YUMQZZPRSA-N	0	0	194.234	0.129	10	30		ACEERN
C[C@H]1CC[C@@H]1NC(=O)NCCC#N	307609172	1169532240	/nfs/dbraw/zinc/53/22/40/1169532240.db2.gz	DOQUCTHVDGTIDK-YUMQZZPRSA-N	0	0	181.239	0.998	10	30		ACEERN
N#CC1(NS(=O)(=O)C2CC2)CC1	307622079	1169534198	/nfs/dbraw/zinc/53/41/98/1169534198.db2.gz	PLPHLTYDXMQDFD-UHFFFAOYSA-N	0	0	186.236	0.124	10	30		ACEERN
Cc1ncc(C#N)c(N(C)CCO)n1	307628137	1169534124	/nfs/dbraw/zinc/53/41/24/1169534124.db2.gz	WAOYSFRBKADYRD-UHFFFAOYSA-N	0	0	192.222	0.085	10	30		ACEERN
CC(C)(C)[C@H](O)CNCC#N	307656219	1169535092	/nfs/dbraw/zinc/53/50/92/1169535092.db2.gz	PWLVHVVLSBMHTI-SSDOTTSWSA-N	0	0	156.229	0.507	10	30		ACEERN
CC/C=C/CNC(=O)CC#N	307654513	1169535128	/nfs/dbraw/zinc/53/51/28/1169535128.db2.gz	MQJGVYWNHSNPGK-ONEGZZNKSA-N	0	0	152.197	0.982	10	30		ACEERN
N#Cc1nccn1Cc1csnn1	307658926	1169535256	/nfs/dbraw/zinc/53/52/56/1169535256.db2.gz	DPXBEKXSSWZGPS-UHFFFAOYSA-N	0	0	191.219	0.655	10	30		ACEERN
CC(C)(C)[C@@H](O)CNCC#N	307656221	1169535472	/nfs/dbraw/zinc/53/54/72/1169535472.db2.gz	PWLVHVVLSBMHTI-ZETCQYMHSA-N	0	0	156.229	0.507	10	30		ACEERN
C=CCNC(=O)N(C)CC#N	307696946	1169537313	/nfs/dbraw/zinc/53/73/13/1169537313.db2.gz	FPZBVSMIENNAJD-UHFFFAOYSA-N	0	0	153.185	0.337	10	30		ACEERN
C#C[C@H](C)N(C)CC#N	307720311	1169537939	/nfs/dbraw/zinc/53/79/39/1169537939.db2.gz	OOFZETRLNBCQRJ-ZETCQYMHSA-N	0	0	122.171	0.463	10	30		ACEERN
C[C@H]1[C@H](C)CN1CC#N	307722211	1169538038	/nfs/dbraw/zinc/53/80/38/1169538038.db2.gz	RVCVMUZXFDQCTH-RQJHMYQMSA-N	0	0	124.187	0.850	10	30		ACEERN
CC1(C#N)CN(CC#N)C1	307725365	1169538377	/nfs/dbraw/zinc/53/83/77/1169538377.db2.gz	AXFMPAXXQAAGNO-UHFFFAOYSA-N	0	0	135.170	0.355	10	30		ACEERN
C[C@H]1CN(CC#N)[C@H]1C	307722208	1169538422	/nfs/dbraw/zinc/53/84/22/1169538422.db2.gz	RVCVMUZXFDQCTH-BQBZGAKWSA-N	0	0	124.187	0.850	10	30		ACEERN
C[C@H]1CN(CC#N)[C@@H]1C	307722209	1169539061	/nfs/dbraw/zinc/53/90/61/1169539061.db2.gz	RVCVMUZXFDQCTH-NKWVEPMBSA-N	0	0	124.187	0.850	10	30		ACEERN
C#C[C@@H](C)N(C)CC#N	307720310	1169539528	/nfs/dbraw/zinc/53/95/28/1169539528.db2.gz	OOFZETRLNBCQRJ-SSDOTTSWSA-N	0	0	122.171	0.463	10	30		ACEERN
O=C(CCC1CC1)NO	307716378	1169539554	/nfs/dbraw/zinc/53/95/54/1169539554.db2.gz	HUOQULBMQXYCMS-UHFFFAOYSA-N	0	0	129.159	0.682	10	30		ACEERN
C=CCN(C)S(=O)(=O)C(F)F	307728461	1169540331	/nfs/dbraw/zinc/54/03/31/1169540331.db2.gz	HLTJVCFNQJDMNK-UHFFFAOYSA-N	0	0	185.195	0.657	10	30		ACEERN
C[C@@H]1CN(CC#N)[C@@H]1C	307722210	1169540486	/nfs/dbraw/zinc/54/04/86/1169540486.db2.gz	RVCVMUZXFDQCTH-RNFRBKRXSA-N	0	0	124.187	0.850	10	30		ACEERN
C#CC(=O)N1CC(C)C1	307753494	1169541137	/nfs/dbraw/zinc/54/11/37/1169541137.db2.gz	WAPGXHBOKGDABB-UHFFFAOYSA-N	0	0	123.155	0.098	10	30		ACEERN
C=CCNC(=O)N1CCCC(=O)C1	307734822	1169541932	/nfs/dbraw/zinc/54/19/32/1169541932.db2.gz	WLHKZIUHUVSTRP-UHFFFAOYSA-N	0	0	182.223	0.547	10	30		ACEERN
C#CC(=O)N(CC)C(C)C	307749102	1169542746	/nfs/dbraw/zinc/54/27/46/1169542746.db2.gz	FIIAFVADYDBYEL-UHFFFAOYSA-N	0	0	139.198	0.877	10	30		ACEERN
CC#CC(=O)N(C)CCC	307744177	1169543494	/nfs/dbraw/zinc/54/34/94/1169543494.db2.gz	ODVQRRBKFKGDDW-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
N#CCOC(=O)c1ccncn1	307755768	1169543905	/nfs/dbraw/zinc/54/39/05/1169543905.db2.gz	FLSOHSDKQYXGTE-UHFFFAOYSA-N	0	0	163.136	0.157	10	30		ACEERN
C=C[C@H](CO)Nc1ncccc1C#N	307755914	1169544040	/nfs/dbraw/zinc/54/40/40/1169544040.db2.gz	FWCVWRFNDZJZGA-SECBINFHSA-N	0	0	189.218	0.912	10	30		ACEERN
C(=Nn1cnnc1)c1ccoc1	308072168	1169544968	/nfs/dbraw/zinc/54/49/68/1169544968.db2.gz	BYBDFYBOPLUKTK-UHFFFAOYSA-N	0	0	162.152	0.753	10	30		ACEERN
CN(CC#N)C(=O)C[C@@H]1CCOC1	308254007	1169546761	/nfs/dbraw/zinc/54/67/61/1169546761.db2.gz	HQKLNPBIMOHJAL-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C[C@H](C)OC	308255302	1169547370	/nfs/dbraw/zinc/54/73/70/1169547370.db2.gz	ITHVKRSFYVUJSI-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C#CCN(CC)C(=O)COCC=C	308325273	1169548897	/nfs/dbraw/zinc/54/88/97/1169548897.db2.gz	DVQTYURZISTJCO-UHFFFAOYSA-N	0	0	181.235	0.671	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)COC	320132898	1169554637	/nfs/dbraw/zinc/55/46/37/1169554637.db2.gz	KRKYGOQVLYIOAI-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CC[C@H](CO)Nc1nc(C)no1	320329941	1169554691	/nfs/dbraw/zinc/55/46/91/1169554691.db2.gz	YWBFMKQQVPXAKG-SSDOTTSWSA-N	0	0	183.211	0.727	10	30		ACEERN
C=CC[C@H](CO)Nc1cc(N)ncn1	320289653	1169554766	/nfs/dbraw/zinc/55/47/66/1169554766.db2.gz	QDZQCFIHWQIXAQ-SSDOTTSWSA-N	0	0	194.238	0.408	10	30		ACEERN
C=CC[C@@H](CO)Nc1nc(C)no1	320329944	1169555725	/nfs/dbraw/zinc/55/57/25/1169555725.db2.gz	YWBFMKQQVPXAKG-ZETCQYMHSA-N	0	0	183.211	0.727	10	30		ACEERN
C=CC[C@@H](CO)Nc1nncs1	320324393	1169555754	/nfs/dbraw/zinc/55/57/54/1169555754.db2.gz	XDGZBXXNQPWUDV-LURJTMIESA-N	0	0	185.252	0.887	10	30		ACEERN
C=CCC[C@H](CO)NC(C)=O	321220763	1169555868	/nfs/dbraw/zinc/55/58/68/1169555868.db2.gz	KMSLTZUJMRCYOC-MRVPVSSYSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)C(F)F	320170201	1169556319	/nfs/dbraw/zinc/55/63/19/1169556319.db2.gz	QMMLQRUYPHYDDS-LURJTMIESA-N	0	0	193.193	0.695	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)C(F)F	320170203	1169556335	/nfs/dbraw/zinc/55/63/35/1169556335.db2.gz	QMMLQRUYPHYDDS-ZCFIWIBFSA-N	0	0	193.193	0.695	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)C#CC	320608592	1169556386	/nfs/dbraw/zinc/55/63/86/1169556386.db2.gz	CGYBAZMCPGODMG-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)C#CC	320608593	1169556550	/nfs/dbraw/zinc/55/65/50/1169556550.db2.gz	CGYBAZMCPGODMG-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)COC	320132895	1169556705	/nfs/dbraw/zinc/55/67/05/1169556705.db2.gz	KRKYGOQVLYIOAI-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCC[C@@H](CO)NC(C)=O	321220764	1169556977	/nfs/dbraw/zinc/55/69/77/1169556977.db2.gz	KMSLTZUJMRCYOC-QMMMGPOBSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CC[C@H](CO)Nc1nncs1	320324394	1169557340	/nfs/dbraw/zinc/55/73/40/1169557340.db2.gz	XDGZBXXNQPWUDV-ZCFIWIBFSA-N	0	0	185.252	0.887	10	30		ACEERN
C=CC[C@@H](CO)Nc1cc(N)ncn1	320289654	1169557357	/nfs/dbraw/zinc/55/73/57/1169557357.db2.gz	QDZQCFIHWQIXAQ-ZETCQYMHSA-N	0	0	194.238	0.408	10	30		ACEERN
C=CCNC(=O)N1CCCC[C@@H]1CO	328071930	1169557756	/nfs/dbraw/zinc/55/77/56/1169557756.db2.gz	RPBBEWUVMXPOLA-SECBINFHSA-N	0	0	198.266	0.729	10	30		ACEERN
C[C@@H](C#N)NC[C@@H](O)C(C)(C)C	324380104	1169557786	/nfs/dbraw/zinc/55/77/86/1169557786.db2.gz	WCWOQVAJLWVNDK-JGVFFNPUSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@H](CC#N)N[C@@H]1COC[C@H]1O	323473363	1169557842	/nfs/dbraw/zinc/55/78/42/1169557842.db2.gz	XZFVPFVQYZOXBV-IWSPIJDZSA-N	0	0	184.239	0.028	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)CC#N	327639430	1169557889	/nfs/dbraw/zinc/55/78/89/1169557889.db2.gz	QZBVIACKKXWFBG-ZETCQYMHSA-N	0	0	167.212	0.774	10	30		ACEERN
C=CCNC(=O)N[C@@H](C#N)CC	327603285	1169557921	/nfs/dbraw/zinc/55/79/21/1169557921.db2.gz	JCWYTEZJQBWZPF-SSDOTTSWSA-N	0	0	167.212	0.774	10	30		ACEERN
C[C@@H](C#N)NC[C@H](O)C(C)(C)C	324380106	1169558290	/nfs/dbraw/zinc/55/82/90/1169558290.db2.gz	WCWOQVAJLWVNDK-YUMQZZPRSA-N	0	0	170.256	0.895	10	30		ACEERN
C=CCNC(=O)N[C@H](C#N)CC	327603286	1169558370	/nfs/dbraw/zinc/55/83/70/1169558370.db2.gz	JCWYTEZJQBWZPF-ZETCQYMHSA-N	0	0	167.212	0.774	10	30		ACEERN
C[C@H](C#N)NC[C@@H](O)C(C)(C)C	324380103	1169558385	/nfs/dbraw/zinc/55/83/85/1169558385.db2.gz	WCWOQVAJLWVNDK-HTQZYQBOSA-N	0	0	170.256	0.895	10	30		ACEERN
C=CCNC(=O)N1CCCC[C@H]1CO	328071931	1169558515	/nfs/dbraw/zinc/55/85/15/1169558515.db2.gz	RPBBEWUVMXPOLA-VIFPVBQESA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H](C)C#N	327601525	1169558688	/nfs/dbraw/zinc/55/86/88/1169558688.db2.gz	IXSXEMDREYHDJR-ZETCQYMHSA-N	0	0	167.212	0.726	10	30		ACEERN
C[C@H](C#N)NC[C@H](O)C(C)(C)C	324380105	1169558769	/nfs/dbraw/zinc/55/87/69/1169558769.db2.gz	WCWOQVAJLWVNDK-SFYZADRCSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@@H](CC#N)N[C@@H]1COC[C@H]1O	323473361	1169558797	/nfs/dbraw/zinc/55/87/97/1169558797.db2.gz	XZFVPFVQYZOXBV-DJLDLDEBSA-N	0	0	184.239	0.028	10	30		ACEERN
C=CCNC(=O)N(C)[C@H](C)C#N	327601521	1169559004	/nfs/dbraw/zinc/55/90/04/1169559004.db2.gz	IXSXEMDREYHDJR-SSDOTTSWSA-N	0	0	167.212	0.726	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C(=O)OC	327590902	1169559093	/nfs/dbraw/zinc/55/90/93/1169559093.db2.gz	GWNIMDWZYREBNI-LURJTMIESA-N	0	0	186.211	0.033	10	30		ACEERN
CC[C@H](CC#N)NC1CN(C)C1	379147356	1169564176	/nfs/dbraw/zinc/56/41/76/1169564176.db2.gz	DJCBCSNCLCTTKL-MRVPVSSYSA-N	0	0	167.256	0.582	10	30		ACEERN
CC[C@@H](CC#N)NC1CN(C)C1	379147357	1169565675	/nfs/dbraw/zinc/56/56/75/1169565675.db2.gz	DJCBCSNCLCTTKL-QMMMGPOBSA-N	0	0	167.256	0.582	10	30		ACEERN
C=C(C)COC(=O)[C@H](O)CC	379271427	1169566315	/nfs/dbraw/zinc/56/63/15/1169566315.db2.gz	VZSMAKUVAVPPID-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C(C)COC(=O)[C@@H](O)CC	379271428	1169566684	/nfs/dbraw/zinc/56/66/84/1169566684.db2.gz	VZSMAKUVAVPPID-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CCOCC(=O)NC1(C)CC1	379316243	1169567462	/nfs/dbraw/zinc/56/74/62/1169567462.db2.gz	XOVHFCLKAJIUSS-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
C#C[C@H](C)NC(=O)COC(F)F	379317649	1169567642	/nfs/dbraw/zinc/56/76/42/1169567642.db2.gz	GTOSRZRRMFHAGW-YFKPBYRVSA-N	0	0	177.150	0.364	10	30		ACEERN
COCC(COC)OCCC#N	379314622	1169568476	/nfs/dbraw/zinc/56/84/76/1169568476.db2.gz	OQKRNMMXGLLESZ-UHFFFAOYSA-N	0	0	173.212	0.578	10	30		ACEERN
C[C@H](O)CCCC(=O)OCC#N	379312633	1169568940	/nfs/dbraw/zinc/56/89/40/1169568940.db2.gz	BHMFTJOGQPUVKJ-ZETCQYMHSA-N	0	0	171.196	0.604	10	30		ACEERN
C#C[C@@H](C)NC(=O)COC(F)F	379317648	1169569475	/nfs/dbraw/zinc/56/94/75/1169569475.db2.gz	GTOSRZRRMFHAGW-RXMQYKEDSA-N	0	0	177.150	0.364	10	30		ACEERN
C[C@@H](O)CCCC(=O)OCC#N	379312632	1169569536	/nfs/dbraw/zinc/56/95/36/1169569536.db2.gz	BHMFTJOGQPUVKJ-SSDOTTSWSA-N	0	0	171.196	0.604	10	30		ACEERN
C=C[C@@H](CO)NC(=S)NCCC	379317082	1169570151	/nfs/dbraw/zinc/57/01/51/1169570151.db2.gz	DBKDVXPLLSFGJJ-ZETCQYMHSA-N	0	0	188.296	0.407	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C=C(C)C	379324135	1169570640	/nfs/dbraw/zinc/57/06/40/1169570640.db2.gz	WJIQAHNIZSPVJL-QMMMGPOBSA-N	0	0	169.224	0.616	10	30		ACEERN
C=CCCCNC(=O)[C@H]1CCO1	379323899	1169570655	/nfs/dbraw/zinc/57/06/55/1169570655.db2.gz	UIPIPWQKQBTVOZ-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
C(=Nn1cnnc1)c1cc[nH]c1	379324675	1169570819	/nfs/dbraw/zinc/57/08/19/1169570819.db2.gz	FONYSZSHNARHDW-UHFFFAOYSA-N	0	0	161.168	0.488	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1CCO1	379323900	1169570913	/nfs/dbraw/zinc/57/09/13/1169570913.db2.gz	UIPIPWQKQBTVOZ-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
N#CCCCCNC(=O)[C@H]1CCO1	379353619	1169571971	/nfs/dbraw/zinc/57/19/71/1169571971.db2.gz	FZJUYEXZFAATRQ-MRVPVSSYSA-N	0	0	182.223	0.585	10	30		ACEERN
NC(=O)CNN=C1CC(C(F)F)C1	379353772	1169572010	/nfs/dbraw/zinc/57/20/10/1169572010.db2.gz	GHAVOGORGRYUOJ-UHFFFAOYSA-N	0	0	191.181	0.092	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CC=CC1	379354149	1169572676	/nfs/dbraw/zinc/57/26/76/1169572676.db2.gz	HOYLXBOZZYWOFE-VIFPVBQESA-N	0	0	181.235	0.616	10	30		ACEERN
N#CCCCCNC(=O)[C@@H]1CCO1	379353620	1169573585	/nfs/dbraw/zinc/57/35/85/1169573585.db2.gz	FZJUYEXZFAATRQ-QMMMGPOBSA-N	0	0	182.223	0.585	10	30		ACEERN
C#CCN(CC#N)C(=O)OCCC	379352834	1169573639	/nfs/dbraw/zinc/57/36/39/1169573639.db2.gz	CWJRXEFUSUMMOG-UHFFFAOYSA-N	0	0	180.207	0.992	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H]1CC1(C)C	379367688	1169575042	/nfs/dbraw/zinc/57/50/42/1169575042.db2.gz	MOWOVTIWKQNEKW-JGVFFNPUSA-N	0	0	183.251	0.696	10	30		ACEERN
Cc1ncc(CNCCC#N)cn1	379368290	1169575052	/nfs/dbraw/zinc/57/50/52/1169575052.db2.gz	XNCRHPZUBGTXMD-UHFFFAOYSA-N	0	0	176.223	0.788	10	30		ACEERN
C#CC(=O)N(CCC#N)CCC#N	379360507	1169575085	/nfs/dbraw/zinc/57/50/85/1169575085.db2.gz	CKKIDHSNVGRRCW-UHFFFAOYSA-N	0	0	175.191	0.276	10	30		ACEERN
C#CCCOC(=O)[C@@]1(F)CCOC1	379361743	1169575907	/nfs/dbraw/zinc/57/59/07/1169575907.db2.gz	GADXRQYTVKTEDZ-SECBINFHSA-N	0	0	186.182	0.682	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCC(=O)O1	379367621	1169576897	/nfs/dbraw/zinc/57/68/97/1169576897.db2.gz	VQVZINVHGRVWDR-SSDOTTSWSA-N	0	0	182.175	0.259	10	30		ACEERN
C#CCCOC(=O)[C@]1(F)CCOC1	379361744	1169577036	/nfs/dbraw/zinc/57/70/36/1169577036.db2.gz	GADXRQYTVKTEDZ-VIFPVBQESA-N	0	0	186.182	0.682	10	30		ACEERN
CN(CCC#N)C[C@H]1CCC(=O)N1	379362348	1169577444	/nfs/dbraw/zinc/57/74/44/1169577444.db2.gz	DMFYYDPUVCUZGG-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@H](C#N)CNCc1cn(C)cn1	379384971	1169577960	/nfs/dbraw/zinc/57/79/60/1169577960.db2.gz	QWBPRZRJNRLFOE-QMMMGPOBSA-N	0	0	178.239	0.669	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1ccc[nH]1	379381741	1169578370	/nfs/dbraw/zinc/57/83/70/1169578370.db2.gz	HIYSVEVPWWFBGA-SSDOTTSWSA-N	0	0	180.207	0.291	10	30		ACEERN
C#CCCCC(=O)N1CC(CO)C1	379379034	1169578447	/nfs/dbraw/zinc/57/84/47/1169578447.db2.gz	BCFQGRWVPASHRZ-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1ccc[nH]1	379381748	1169578639	/nfs/dbraw/zinc/57/86/39/1169578639.db2.gz	HIYSVEVPWWFBGA-ZETCQYMHSA-N	0	0	180.207	0.291	10	30		ACEERN
C#CCN(CC)CC(=O)OC(C)C	379379322	1169578791	/nfs/dbraw/zinc/57/87/91/1169578791.db2.gz	AYHZWYBTZWFIEO-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCN(C)Cc1ccnn1CC	379383803	1169579018	/nfs/dbraw/zinc/57/90/18/1169579018.db2.gz	GPEMKEXGNHTUBK-UHFFFAOYSA-N	0	0	177.251	0.968	10	30		ACEERN
CCN(CC#N)C(=O)c1cnco1	379382152	1169579148	/nfs/dbraw/zinc/57/91/48/1169579148.db2.gz	ICKZJUXNYUPQFY-UHFFFAOYSA-N	0	0	179.179	0.660	10	30		ACEERN
C[C@H](C#N)CNCc1cn(C)cn1	379384970	1169579405	/nfs/dbraw/zinc/57/94/05/1169579405.db2.gz	QWBPRZRJNRLFOE-MRVPVSSYSA-N	0	0	178.239	0.669	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C(C)(C)C#N	379379598	1169579492	/nfs/dbraw/zinc/57/94/92/1169579492.db2.gz	BCMNYNKYTFVRNF-ZETCQYMHSA-N	0	0	182.223	0.199	10	30		ACEERN
CC(C)(C#N)CC(=O)NCCC#N	379384461	1169579763	/nfs/dbraw/zinc/57/97/63/1169579763.db2.gz	OIJWEGSCFZZNRH-UHFFFAOYSA-N	0	0	179.223	0.956	10	30		ACEERN
C=CCNC(=O)NC(C)(C)CCO	379388368	1169580510	/nfs/dbraw/zinc/58/05/10/1169580510.db2.gz	JKJQZWZVZLFSDA-UHFFFAOYSA-N	0	0	186.255	0.633	10	30		ACEERN
COCCOC(=O)N(C)CCC#N	379386358	1169580669	/nfs/dbraw/zinc/58/06/69/1169580669.db2.gz	XLJKERVSFKGPED-UHFFFAOYSA-N	0	0	186.211	0.615	10	30		ACEERN
CC[C@H](O)C(=O)OCCCCC#N	379402468	1169581615	/nfs/dbraw/zinc/58/16/15/1169581615.db2.gz	NEXSJUQYVXIBPP-QMMMGPOBSA-N	0	0	185.223	0.994	10	30		ACEERN
C[C@@H](C#N)CN(C)Cn1cnnc1	379408099	1169581811	/nfs/dbraw/zinc/58/18/11/1169581811.db2.gz	AKKIGFQOFLAEHL-QMMMGPOBSA-N	0	0	179.227	0.327	10	30		ACEERN
CC[C@@H](O)C(=O)OCCCCC#N	379402467	1169582086	/nfs/dbraw/zinc/58/20/86/1169582086.db2.gz	NEXSJUQYVXIBPP-MRVPVSSYSA-N	0	0	185.223	0.994	10	30		ACEERN
C=C(CO)C(=O)NCC(C)(C)C#N	379410828	1169582175	/nfs/dbraw/zinc/58/21/75/1169582175.db2.gz	GXTHEFYOQCSVOC-UHFFFAOYSA-N	0	0	182.223	0.201	10	30		ACEERN
CC[C@H](NCC#N)c1noc(C)n1	379410798	1169582393	/nfs/dbraw/zinc/58/23/93/1169582393.db2.gz	GVXTXRJLLYFMIP-ZETCQYMHSA-N	0	0	180.211	0.942	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C(C)(C)OC	379409098	1169582891	/nfs/dbraw/zinc/58/28/91/1169582891.db2.gz	CERSKXVGILZYAH-ZETCQYMHSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCNN=C(C)[C@@H]1COCCO1	379403336	1169583163	/nfs/dbraw/zinc/58/31/63/1169583163.db2.gz	PBSNMSWGCAIDPU-VIFPVBQESA-N	0	0	184.239	0.553	10	30		ACEERN
CC[C@@H](NCC#N)c1noc(C)n1	379410797	1169583201	/nfs/dbraw/zinc/58/32/01/1169583201.db2.gz	GVXTXRJLLYFMIP-SSDOTTSWSA-N	0	0	180.211	0.942	10	30		ACEERN
C=CCNN=C(C)[C@H]1COCCO1	379403335	1169583474	/nfs/dbraw/zinc/58/34/74/1169583474.db2.gz	PBSNMSWGCAIDPU-SECBINFHSA-N	0	0	184.239	0.553	10	30		ACEERN
C[C@H](C#N)CN(C)Cn1cnnc1	379408098	1169583826	/nfs/dbraw/zinc/58/38/26/1169583826.db2.gz	AKKIGFQOFLAEHL-MRVPVSSYSA-N	0	0	179.227	0.327	10	30		ACEERN
C=CCCCCNc1ncnc(N)n1	379509894	1169585691	/nfs/dbraw/zinc/58/56/91/1169585691.db2.gz	WDTGPTDPVXUTAY-UHFFFAOYSA-N	0	0	193.254	0.474	10	30		ACEERN
C#CCONC(=O)c1cccn1CC	379647622	1169594075	/nfs/dbraw/zinc/59/40/75/1169594075.db2.gz	ZUBLZJHNWBNEAO-UHFFFAOYSA-N	0	0	192.218	0.803	10	30		ACEERN
CN(CC#N)CCOC(=O)N(C)C	381839986	1169596663	/nfs/dbraw/zinc/59/66/63/1169596663.db2.gz	CZWWLLSGIJWFDB-UHFFFAOYSA-N	0	0	185.227	0.140	10	30		ACEERN
C#CCNC(=O)CC(=O)OC(C)C	382021541	1169599938	/nfs/dbraw/zinc/59/99/38/1169599938.db2.gz	OJHBPEGTPQAJGB-UHFFFAOYSA-N	0	0	183.207	0.078	10	30		ACEERN
C=C[C@@H](COC)NC(=O)[C@@H]1C[C@H]1C	382399707	1169601892	/nfs/dbraw/zinc/60/18/92/1169601892.db2.gz	PNSQNAJNVMANDL-HRDYMLBCSA-N	0	0	183.251	0.960	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C	382418103	1169601968	/nfs/dbraw/zinc/60/19/68/1169601968.db2.gz	WJPYIYLFRSLKPC-FXQIFTODSA-N	0	0	169.224	0.306	10	30		ACEERN
C=CC[N@@H+](C[C@](C)(O)C(=O)[O-])C1CC1	382489239	1169602046	/nfs/dbraw/zinc/60/20/46/1169602046.db2.gz	ZDGUPAWVZCWZTL-JTQLQIEISA-N	0	0	199.250	0.472	10	30		ACEERN
C#CCN(CC(=O)OCC)CC1CC1	382521662	1169602143	/nfs/dbraw/zinc/60/21/43/1169602143.db2.gz	AXYHCPMPGICONW-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C=CC[N@@H+](C[C@@](C)(O)C(=O)[O-])C1CC1	382489240	1169602536	/nfs/dbraw/zinc/60/25/36/1169602536.db2.gz	ZDGUPAWVZCWZTL-SNVBAGLBSA-N	0	0	199.250	0.472	10	30		ACEERN
C=CCCC(=O)N1CC(O)(COC)C1	384020683	1169605887	/nfs/dbraw/zinc/60/58/87/1169605887.db2.gz	YNLGMAJSFODPRV-UHFFFAOYSA-N	0	0	199.250	0.172	10	30		ACEERN
CC/C=C\CNC(=O)CC#N	384859603	1169607624	/nfs/dbraw/zinc/60/76/24/1169607624.db2.gz	MQJGVYWNHSNPGK-ARJAWSKDSA-N	0	0	152.197	0.982	10	30		ACEERN
C=CC(C)(C)CNC(=O)c1nnc[nH]1	384911020	1169608218	/nfs/dbraw/zinc/60/82/18/1169608218.db2.gz	DHWGOVDGVVJUFK-UHFFFAOYSA-N	0	0	194.238	0.747	10	30		ACEERN
N#CCCOCCSCC(N)=O	385163611	1169610490	/nfs/dbraw/zinc/61/04/90/1169610490.db2.gz	AKMZKHXDLQKYNA-UHFFFAOYSA-N	0	0	188.252	0.135	10	30		ACEERN
C[C@H]1COCCN1CCOCCC#N	385399909	1169610839	/nfs/dbraw/zinc/61/08/39/1169610839.db2.gz	VTEPYRULDDHGRK-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
N#CCCOCCn1cc(C#N)cn1	385269461	1169611759	/nfs/dbraw/zinc/61/17/59/1169611759.db2.gz	XAPLSEJPABGMTA-UHFFFAOYSA-N	0	0	190.206	0.685	10	30		ACEERN
CC#CC(=O)NCCC(C)(C)CO	386275353	1169614393	/nfs/dbraw/zinc/61/43/93/1169614393.db2.gz	MYCJPJLSFSZPIS-UHFFFAOYSA-N	0	0	183.251	0.535	10	30		ACEERN
C=CCONC(=O)c1cccc(=O)[nH]1	387364618	1169615180	/nfs/dbraw/zinc/61/51/80/1169615180.db2.gz	VKCLVYKOKANOJT-UHFFFAOYSA-N	0	0	194.190	0.635	10	30		ACEERN
C=CCONC(=O)c1ccc(C#N)o1	387316854	1169615255	/nfs/dbraw/zinc/61/52/55/1169615255.db2.gz	MERFVYXDVGHHQE-UHFFFAOYSA-N	0	0	192.174	0.999	10	30		ACEERN
C=CCONC(=O)c1ncccc1N	387157740	1169615422	/nfs/dbraw/zinc/61/54/22/1169615422.db2.gz	CFOYWBMKTKKMIC-UHFFFAOYSA-N	0	0	193.206	0.511	10	30		ACEERN
C=CCONC(=O)c1ccc(=O)[nH]c1	387294377	1169615581	/nfs/dbraw/zinc/61/55/81/1169615581.db2.gz	IPWHVNPAKGSYAD-UHFFFAOYSA-N	0	0	194.190	0.635	10	30		ACEERN
C=CCONC(=O)N[C@H]1CCOC1	387326911	1169615895	/nfs/dbraw/zinc/61/58/95/1169615895.db2.gz	NWVIDMYOJAMOFE-ZETCQYMHSA-N	0	0	186.211	0.192	10	30		ACEERN
C=CCONC(=O)c1cscn1	387133424	1169616238	/nfs/dbraw/zinc/61/62/38/1169616238.db2.gz	SQSUOENTCZHMDF-UHFFFAOYSA-N	0	0	184.220	0.991	10	30		ACEERN
C=CCONC(=O)N(C)CC	387310979	1169616255	/nfs/dbraw/zinc/61/62/55/1169616255.db2.gz	LDARRYCKJBCSHS-UHFFFAOYSA-N	0	0	158.201	0.765	10	30		ACEERN
C=CCONC(=O)c1cn[nH]c1	387287327	1169616806	/nfs/dbraw/zinc/61/68/06/1169616806.db2.gz	HLTCHPJNRWPUFZ-UHFFFAOYSA-N	0	0	167.168	0.257	10	30		ACEERN
C=CCONC(=O)c1c[nH]nc1C	387387402	1169617256	/nfs/dbraw/zinc/61/72/56/1169617256.db2.gz	ZNVSKGICUJIEDQ-UHFFFAOYSA-N	0	0	181.195	0.566	10	30		ACEERN
C=CCONC(=O)c1cncc(O)c1	387260100	1169617389	/nfs/dbraw/zinc/61/73/89/1169617389.db2.gz	BLIHCTVDXGMUOY-UHFFFAOYSA-N	0	0	194.190	0.635	10	30		ACEERN
C=CCONC(=O)c1cc[nH]c(=O)c1	387156592	1169617815	/nfs/dbraw/zinc/61/78/15/1169617815.db2.gz	AVRQVQMGMCMABI-UHFFFAOYSA-N	0	0	194.190	0.635	10	30		ACEERN
C#CCNC(=O)CSCC=C	388154609	1169618896	/nfs/dbraw/zinc/61/88/96/1169618896.db2.gz	PJZQQEMUAVDEQV-UHFFFAOYSA-N	0	0	169.249	0.655	10	30		ACEERN
CON=C(C)[C@@H]1COCCO1	388119757	1169618929	/nfs/dbraw/zinc/61/89/29/1169618929.db2.gz	JYNIQLNNDXEGCS-ZETCQYMHSA-N	0	0	159.185	0.424	10	30		ACEERN
CON=C(C)[C@H]1COCCO1	388119756	1169619866	/nfs/dbraw/zinc/61/98/66/1169619866.db2.gz	JYNIQLNNDXEGCS-SSDOTTSWSA-N	0	0	159.185	0.424	10	30		ACEERN
C/C=C(/CC)C(=O)NO	387851289	1169619953	/nfs/dbraw/zinc/61/99/53/1169619953.db2.gz	NDQDRMNZLINADY-HYXAFXHYSA-N	0	0	129.159	0.848	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1cscn1	388270541	1169621565	/nfs/dbraw/zinc/62/15/65/1169621565.db2.gz	FWMMHFOMWZQBKT-LURJTMIESA-N	0	0	198.247	0.420	10	30		ACEERN
C#CCN(CC#C)C(=O)NC1CC1	388304480	1169621586	/nfs/dbraw/zinc/62/15/86/1169621586.db2.gz	OVJKBUZUVFFZPK-UHFFFAOYSA-N	0	0	176.219	0.427	10	30		ACEERN
CCCNN=C(C)[C@H]1COCCO1	388256684	1169621917	/nfs/dbraw/zinc/62/19/17/1169621917.db2.gz	ZQQRJWZTEROLNG-SECBINFHSA-N	0	0	186.255	0.777	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1ccoc1	388227418	1169622001	/nfs/dbraw/zinc/62/20/01/1169622001.db2.gz	KWRPDZZIWRBZRE-MRVPVSSYSA-N	0	0	181.191	0.556	10	30		ACEERN
C=CCCCNC(=O)COCCO	388255205	1169622005	/nfs/dbraw/zinc/62/20/05/1169622005.db2.gz	ZALDVKGJWZMZAI-UHFFFAOYSA-N	0	0	187.239	0.078	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CCOCC	388309610	1169622084	/nfs/dbraw/zinc/62/20/84/1169622084.db2.gz	RDPWTFFJEGATIQ-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
CCCNN=C(C)[C@@H]1COCCO1	388256685	1169622112	/nfs/dbraw/zinc/62/21/12/1169622112.db2.gz	ZQQRJWZTEROLNG-VIFPVBQESA-N	0	0	186.255	0.777	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NCCCC	388301932	1169622669	/nfs/dbraw/zinc/62/26/69/1169622669.db2.gz	NZRLONVAVJSUHO-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1cc[nH]c1	388256714	1169622869	/nfs/dbraw/zinc/62/28/69/1169622869.db2.gz	ZRRONDSTJIVSSG-MRVPVSSYSA-N	0	0	180.207	0.291	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1cc[nH]c1	388256717	1169622876	/nfs/dbraw/zinc/62/28/76/1169622876.db2.gz	ZRRONDSTJIVSSG-QMMMGPOBSA-N	0	0	180.207	0.291	10	30		ACEERN
N#CCOC(=O)CCCCC(N)=O	388318416	1169623558	/nfs/dbraw/zinc/62/35/58/1169623558.db2.gz	WBLZTBQJDZIWJT-UHFFFAOYSA-N	0	0	184.195	0.099	10	30		ACEERN
C#C[C@@H](C)NC(=S)NCCOC	388491583	1169626415	/nfs/dbraw/zinc/62/64/15/1169626415.db2.gz	HLPXCGGFVKTKRL-SSDOTTSWSA-N	0	0	186.280	0.119	10	30		ACEERN
CCC1(CN(C)CC#N)COC1	388483996	1169626434	/nfs/dbraw/zinc/62/64/34/1169626434.db2.gz	XMUXNYUTCCUGIW-UHFFFAOYSA-N	0	0	168.240	0.868	10	30		ACEERN
C=CCO[C@@H]1CCN(CC#N)C1	388506830	1169626546	/nfs/dbraw/zinc/62/65/46/1169626546.db2.gz	PDIOHGMVPFISIC-SECBINFHSA-N	0	0	166.224	0.787	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NC(C)C	388488975	1169627440	/nfs/dbraw/zinc/62/74/40/1169627440.db2.gz	FJBXNCAKSMLFPR-ZETCQYMHSA-N	0	0	172.228	0.241	10	30		ACEERN
C#C[C@H](C)NC(=S)NCCOC	388491584	1169627906	/nfs/dbraw/zinc/62/79/06/1169627906.db2.gz	HLPXCGGFVKTKRL-ZETCQYMHSA-N	0	0	186.280	0.119	10	30		ACEERN
C=CCO[C@H]1CCN(CC#N)C1	388506831	1169627932	/nfs/dbraw/zinc/62/79/32/1169627932.db2.gz	PDIOHGMVPFISIC-VIFPVBQESA-N	0	0	166.224	0.787	10	30		ACEERN
C=C(CO)C(=O)N(CC)CCC#N	388627445	1169628877	/nfs/dbraw/zinc/62/88/77/1169628877.db2.gz	JMYZHORPBIQDJZ-UHFFFAOYSA-N	0	0	182.223	0.297	10	30		ACEERN
COC(=O)CC(C)(C)N(C)CC#N	388581953	1169629453	/nfs/dbraw/zinc/62/94/53/1169629453.db2.gz	FMZOBBLDCRVRNN-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
CN(CC#N)C(=O)Cc1ccc[nH]1	388626009	1169629832	/nfs/dbraw/zinc/62/98/32/1169629832.db2.gz	HBALTZIDKDMOIV-UHFFFAOYSA-N	0	0	177.207	0.539	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NC(C)(C)C	388597466	1169630200	/nfs/dbraw/zinc/63/02/00/1169630200.db2.gz	DHCHNCQNBRFXGR-ZETCQYMHSA-N	0	0	186.255	0.631	10	30		ACEERN
C=C(CO)C(=O)NC1(CC)CCC1	388595696	1169630493	/nfs/dbraw/zinc/63/04/93/1169630493.db2.gz	COHKDDOIMDNJOR-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@@H](OC)C1	388575329	1169630499	/nfs/dbraw/zinc/63/04/99/1169630499.db2.gz	ATSROOQRDTVOQD-OCAPTIKFSA-N	0	0	184.239	0.649	10	30		ACEERN
C#CC(=O)N(C[C@H](C)OC)C(C)C	388653279	1169632063	/nfs/dbraw/zinc/63/20/63/1169632063.db2.gz	SNFCNXNTQONXHR-VIFPVBQESA-N	0	0	183.251	0.892	10	30		ACEERN
C#CC(=O)N(C[C@@H](C)OC)C(C)C	388653277	1169632077	/nfs/dbraw/zinc/63/20/77/1169632077.db2.gz	SNFCNXNTQONXHR-SECBINFHSA-N	0	0	183.251	0.892	10	30		ACEERN
CC#CC(=O)N[C@H](CO)[C@@H](C)CC	388648095	1169632080	/nfs/dbraw/zinc/63/20/80/1169632080.db2.gz	QVTTZSNSOQRXQJ-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CC1COC1	388772916	1169633018	/nfs/dbraw/zinc/63/30/18/1169633018.db2.gz	HLUFIHAZOUFKSS-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](CC#N)NC(=O)CC1COC1	388772915	1169633389	/nfs/dbraw/zinc/63/33/89/1169633389.db2.gz	HLUFIHAZOUFKSS-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
COCc1nnc(CSCC#N)o1	388754536	1169634125	/nfs/dbraw/zinc/63/41/25/1169634125.db2.gz	CLHYZZSLDBWAOC-UHFFFAOYSA-N	0	0	199.235	0.973	10	30		ACEERN
C=CCOCCNc1cc(C)cnn1	388813363	1169635079	/nfs/dbraw/zinc/63/50/79/1169635079.db2.gz	QEPXOMVPUJRCLM-UHFFFAOYSA-N	0	0	193.250	0.821	10	30		ACEERN
C[C@@H](NCCCC#N)c1nnnn1C	389211845	1169636437	/nfs/dbraw/zinc/63/64/37/1169636437.db2.gz	IUMMQJTZJXDVAZ-SSDOTTSWSA-N	0	0	194.242	0.164	10	30		ACEERN
C[C@H](NCCCC#N)c1nnnn1C	389211846	1169636736	/nfs/dbraw/zinc/63/67/36/1169636736.db2.gz	IUMMQJTZJXDVAZ-ZETCQYMHSA-N	0	0	194.242	0.164	10	30		ACEERN
Cn1ncnc1CNCCCC#N	389320085	1169637901	/nfs/dbraw/zinc/63/79/01/1169637901.db2.gz	AUFVMPSBPJOHOT-UHFFFAOYSA-N	0	0	179.227	0.208	10	30		ACEERN
CCOC(=O)CN[C@@H]1CC[C@@H](C#N)C1	389371084	1169637952	/nfs/dbraw/zinc/63/79/52/1169637952.db2.gz	XOSCZGSWCKMJAO-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(CC)ncn1	389345933	1169638860	/nfs/dbraw/zinc/63/88/60/1169638860.db2.gz	ZYTVQPOUDNJTRI-VIFPVBQESA-N	0	0	193.250	0.998	10	30		ACEERN
CCOC(=O)CN[C@H]1CC[C@@H](C#N)C1	389371081	1169639369	/nfs/dbraw/zinc/63/93/69/1169639369.db2.gz	XOSCZGSWCKMJAO-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOC(=O)CN[C@H]1CC[C@H](C#N)C1	389371083	1169639676	/nfs/dbraw/zinc/63/96/76/1169639676.db2.gz	XOSCZGSWCKMJAO-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOC(=O)CN[C@@H]1CC[C@H](C#N)C1	389371082	1169640156	/nfs/dbraw/zinc/64/01/56/1169640156.db2.gz	XOSCZGSWCKMJAO-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](COC)NC(=O)N(C)C	393328323	1169643668	/nfs/dbraw/zinc/64/36/68/1169643668.db2.gz	BFXZBZMFNDQBDG-SSDOTTSWSA-N	0	0	172.228	0.459	10	30		ACEERN
C=C[C@@H](COC)NC(=O)N(C)C	393328327	1169643743	/nfs/dbraw/zinc/64/37/43/1169643743.db2.gz	BFXZBZMFNDQBDG-ZETCQYMHSA-N	0	0	172.228	0.459	10	30		ACEERN
C#CC(=O)N[C@H](CO)[C@@H](C)CC	393333206	1169643813	/nfs/dbraw/zinc/64/38/13/1169643813.db2.gz	SNJUFJFEOWRNMZ-JGVFFNPUSA-N	0	0	169.224	0.143	10	30		ACEERN
CC[C@@H](CC#N)N[C@]1(CO)CCOC1	393898498	1169645419	/nfs/dbraw/zinc/64/54/19/1169645419.db2.gz	ZVMBSYFEJSFQME-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@H](CC#N)N[C@]1(CO)CCOC1	393898500	1169645560	/nfs/dbraw/zinc/64/55/60/1169645560.db2.gz	ZVMBSYFEJSFQME-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@@H](CC#N)N[C@@]1(CO)CCOC1	393898499	1169645876	/nfs/dbraw/zinc/64/58/76/1169645876.db2.gz	ZVMBSYFEJSFQME-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@H](CC#N)N[C@@]1(CO)CCOC1	393898497	1169648032	/nfs/dbraw/zinc/64/80/32/1169648032.db2.gz	ZVMBSYFEJSFQME-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC#CC(=O)NCCC1(CO)CC1	395874054	1169652785	/nfs/dbraw/zinc/65/27/85/1169652785.db2.gz	LKOXFBMSZOIFSZ-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
C=CCCC(=O)N1C[C@@H](O)[C@H](OC)C1	395305607	1169652906	/nfs/dbraw/zinc/65/29/06/1169652906.db2.gz	XDNCAYBGOWRHHQ-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
CC#CC(=O)NC[C@@H](C)CCCO	395097441	1169653266	/nfs/dbraw/zinc/65/32/66/1169653266.db2.gz	KODFUUQLDDSGCP-VIFPVBQESA-N	0	0	183.251	0.535	10	30		ACEERN
CC#CC(=O)NC[C@H](C)CCCO	395097440	1169653424	/nfs/dbraw/zinc/65/34/24/1169653424.db2.gz	KODFUUQLDDSGCP-SECBINFHSA-N	0	0	183.251	0.535	10	30		ACEERN
COc1nccc(CNCCC#N)n1	395121393	1169653717	/nfs/dbraw/zinc/65/37/17/1169653717.db2.gz	KSUHEULIAJOWAD-UHFFFAOYSA-N	0	0	192.222	0.488	10	30		ACEERN
C=CCONC(=O)CCC(C)=O	395637372	1169654120	/nfs/dbraw/zinc/65/41/20/1169654120.db2.gz	IFSYLZWEQPPOGP-UHFFFAOYSA-N	0	0	171.196	0.589	10	30		ACEERN
COCCCCN(C)C(=O)CC#N	397371011	1169658102	/nfs/dbraw/zinc/65/81/02/1169658102.db2.gz	SHQRZFIMLDEQCK-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
CN(CC#N)CCC1(O)CCC1	396782698	1169658184	/nfs/dbraw/zinc/65/81/84/1169658184.db2.gz	FFLSTSSRJQVIAU-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
CC#CC(=O)NCC[C@@H](C)CCO	397808420	1169664173	/nfs/dbraw/zinc/66/41/73/1169664173.db2.gz	HYELDQWWJGWJCB-SECBINFHSA-N	0	0	183.251	0.535	10	30		ACEERN
CC#CC(=O)NCC[C@H](C)CCO	397808421	1169664269	/nfs/dbraw/zinc/66/42/69/1169664269.db2.gz	HYELDQWWJGWJCB-VIFPVBQESA-N	0	0	183.251	0.535	10	30		ACEERN
CC#CC(=O)N[C@H](C)CCCCO	398352855	1169665606	/nfs/dbraw/zinc/66/56/06/1169665606.db2.gz	AGQBLGQSEYCITJ-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CCCCO	398352857	1169667487	/nfs/dbraw/zinc/66/74/87/1169667487.db2.gz	AGQBLGQSEYCITJ-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
C[C@@H](CCCCO)NC(=O)[C@@H](C)C#N	398679407	1169669715	/nfs/dbraw/zinc/66/97/15/1169669715.db2.gz	NWEBIKHRSULWEU-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CCCCO)NC(=O)CC#N	398683539	1169669874	/nfs/dbraw/zinc/66/98/74/1169669874.db2.gz	QJYBGRVTWLSSLP-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@H](CCCCO)NC(=O)[C@H](C)C#N	398679409	1169671289	/nfs/dbraw/zinc/67/12/89/1169671289.db2.gz	NWEBIKHRSULWEU-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](CCCCO)NC(=O)[C@H](C)C#N	398679399	1169672017	/nfs/dbraw/zinc/67/20/17/1169672017.db2.gz	NWEBIKHRSULWEU-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](CCCCO)NC(=O)CC#N	398683543	1169672687	/nfs/dbraw/zinc/67/26/87/1169672687.db2.gz	QJYBGRVTWLSSLP-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](C)CCCCO	398679403	1169672870	/nfs/dbraw/zinc/67/28/70/1169672870.db2.gz	NWEBIKHRSULWEU-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
Cc1nocc1C(=O)NO	402497583	1169680609	/nfs/dbraw/zinc/68/06/09/1169680609.db2.gz	BGFCYKWLPDSJQF-UHFFFAOYSA-N	0	0	142.114	0.102	10	30		ACEERN
C#CC(=O)N1CCCc2n[nH]cc2C1	404701524	1169683899	/nfs/dbraw/zinc/68/38/99/1169683899.db2.gz	XCNOYKZXNPMJAU-UHFFFAOYSA-N	0	0	189.218	0.318	10	30		ACEERN
C#CC(=O)NCc1nccnc1C	606252176	1169690257	/nfs/dbraw/zinc/69/02/57/1169690257.db2.gz	LUNACHMHGNRKRT-UHFFFAOYSA-N	0	0	175.191	0.034	10	30		ACEERN
N#CCNC(=O)c1ccsn1	606249209	1169690323	/nfs/dbraw/zinc/69/03/23/1169690323.db2.gz	VNYNTAFRMCTAEO-UHFFFAOYSA-N	0	0	167.193	0.396	10	30		ACEERN
CC#CC(=O)N1CCCC[C@@H]1C#N	606253753	1169690383	/nfs/dbraw/zinc/69/03/83/1169690383.db2.gz	LBMPUCLMENGZGR-SECBINFHSA-N	0	0	176.219	0.914	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cccnn1	606252077	1169690429	/nfs/dbraw/zinc/69/04/29/1169690429.db2.gz	DKTYZZBYLOGYKS-ZETCQYMHSA-N	0	0	175.191	0.228	10	30		ACEERN
C=CC(=O)N1CC[C@](C)(C#N)C1	606249767	1169690400	/nfs/dbraw/zinc/69/04/00/1169690400.db2.gz	WJACWUCHGGVGNG-SECBINFHSA-N	0	0	164.208	0.935	10	30		ACEERN
N#CNC(=O)c1ccc(C#N)cn1	606253300	1169690445	/nfs/dbraw/zinc/69/04/45/1169690445.db2.gz	WQOSIEPNSYXXMF-UHFFFAOYSA-N	0	0	172.147	0.164	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1ccnnc1	606253693	1169690471	/nfs/dbraw/zinc/69/04/71/1169690471.db2.gz	FCPJGFMRABLSFX-LURJTMIESA-N	0	0	176.179	0.575	10	30		ACEERN
C#CCNC(=O)c1cocc1C	606249311	1169690489	/nfs/dbraw/zinc/69/04/89/1169690489.db2.gz	ISBRUBOJCSNFGQ-UHFFFAOYSA-N	0	0	163.176	0.951	10	30		ACEERN
N#CCNC(=O)c1ccns1	606249231	1169690561	/nfs/dbraw/zinc/69/05/61/1169690561.db2.gz	YWWHBHUMSPMCQG-UHFFFAOYSA-N	0	0	167.193	0.396	10	30		ACEERN
C=CC(=O)N1CC[C@@](C)(C#N)C1	606249769	1169690607	/nfs/dbraw/zinc/69/06/07/1169690607.db2.gz	WJACWUCHGGVGNG-VIFPVBQESA-N	0	0	164.208	0.935	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cccnn1	606252075	1169690733	/nfs/dbraw/zinc/69/07/33/1169690733.db2.gz	DKTYZZBYLOGYKS-SSDOTTSWSA-N	0	0	175.191	0.228	10	30		ACEERN
C#CC(=O)NCc1cccnc1C	606252597	1169690767	/nfs/dbraw/zinc/69/07/67/1169690767.db2.gz	JNZSNWNRYFOTQE-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CC(=O)Nc1cccc(OC)n1	606253466	1169690782	/nfs/dbraw/zinc/69/07/82/1169690782.db2.gz	MSLARFBQWRQYOO-UHFFFAOYSA-N	0	0	176.175	0.662	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1ccnnc1	606253694	1169690789	/nfs/dbraw/zinc/69/07/89/1169690789.db2.gz	FCPJGFMRABLSFX-ZCFIWIBFSA-N	0	0	176.179	0.575	10	30		ACEERN
CCNC(=O)NC1(C#N)CCC1	606249180	1169690819	/nfs/dbraw/zinc/69/08/19/1169690819.db2.gz	NTANQVJTEOQVSA-UHFFFAOYSA-N	0	0	167.212	0.752	10	30		ACEERN
C=C1CN(c2nccnc2C#N)C1	606253172	1169690933	/nfs/dbraw/zinc/69/09/33/1169690933.db2.gz	MNHBYFJITIVDKQ-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
N#CCC(=O)Nc1ccsn1	606249149	1169690979	/nfs/dbraw/zinc/69/09/79/1169690979.db2.gz	KYILCONNHZALFE-UHFFFAOYSA-N	0	0	167.193	0.995	10	30		ACEERN
Cn1ccnc1CN1CCC[C@H]1C#N	606263325	1169691598	/nfs/dbraw/zinc/69/15/98/1169691598.db2.gz	ZHWNMSGNAMRXOI-VIFPVBQESA-N	0	0	190.250	0.908	10	30		ACEERN
CCS(=O)(=O)N1CC[C@H](C#N)C1	606261302	1169691849	/nfs/dbraw/zinc/69/18/49/1169691849.db2.gz	BUIVWEAESGDPPT-SSDOTTSWSA-N	0	0	188.252	0.182	10	30		ACEERN
Cc1cc(C#N)cnc1NCC(N)=O	606262774	1169691900	/nfs/dbraw/zinc/69/19/00/1169691900.db2.gz	LQUXBPJBNSKCFK-UHFFFAOYSA-N	0	0	190.206	0.159	10	30		ACEERN
N#C[C@@H]1CCCN1Cc1cnccn1	606261275	1169692000	/nfs/dbraw/zinc/69/20/00/1169692000.db2.gz	WRPSRISKFNAQAS-JTQLQIEISA-N	0	0	188.234	0.965	10	30		ACEERN
N#C[C@@H]1CCN(Cc2ncccn2)C1	606261193	1169692080	/nfs/dbraw/zinc/69/20/80/1169692080.db2.gz	BBWSUNKQGOMWNW-VIFPVBQESA-N	0	0	188.234	0.822	10	30		ACEERN
CCS(=O)(=O)N1CC[C@@H](C#N)C1	606261303	1169692175	/nfs/dbraw/zinc/69/21/75/1169692175.db2.gz	BUIVWEAESGDPPT-ZETCQYMHSA-N	0	0	188.252	0.182	10	30		ACEERN
N#C[C@H]1CCN(Cc2ncccn2)C1	606261192	1169692229	/nfs/dbraw/zinc/69/22/29/1169692229.db2.gz	BBWSUNKQGOMWNW-SECBINFHSA-N	0	0	188.234	0.822	10	30		ACEERN
Cn1cc(CN2CC[C@H](C#N)C2)cn1	606263129	1169692287	/nfs/dbraw/zinc/69/22/87/1169692287.db2.gz	AKXWVLABKXXFJG-SECBINFHSA-N	0	0	190.250	0.766	10	30		ACEERN
Cn1cc(CN2CC[C@@H](C#N)C2)cn1	606263130	1169692422	/nfs/dbraw/zinc/69/24/22/1169692422.db2.gz	AKXWVLABKXXFJG-VIFPVBQESA-N	0	0	190.250	0.766	10	30		ACEERN
Cc1cccc(O)c1C(=O)NCC#N	606261788	1169692462	/nfs/dbraw/zinc/69/24/62/1169692462.db2.gz	BPPSGYADGUWYHF-UHFFFAOYSA-N	0	0	190.202	0.954	10	30		ACEERN
C[C@H]1CN(C(=O)CC#N)C[C@H](C)C1O	606270803	1169694287	/nfs/dbraw/zinc/69/42/87/1169694287.db2.gz	DTBXHQCIJHIXEI-YUMQZZPRSA-N	0	0	196.250	0.375	10	30		ACEERN
N#C[C@@H]1COCCN1C(=O)NC1CC1	606270153	1169694458	/nfs/dbraw/zinc/69/44/58/1169694458.db2.gz	NJFUGEINWVKYHL-MRVPVSSYSA-N	0	0	195.222	0.083	10	30		ACEERN
N#C[C@H]1COCCN1C(=O)NC1CC1	606270154	1169694562	/nfs/dbraw/zinc/69/45/62/1169694562.db2.gz	NJFUGEINWVKYHL-QMMMGPOBSA-N	0	0	195.222	0.083	10	30		ACEERN
C#CC(=O)N1CCC(O)(C(C)C)CC1	606270062	1169694903	/nfs/dbraw/zinc/69/49/03/1169694903.db2.gz	UQWJMHLGWNCUKT-UHFFFAOYSA-N	0	0	195.262	0.629	10	30		ACEERN
CC(C)NC(=O)N1CCOC[C@@H]1C#N	606273664	1169695004	/nfs/dbraw/zinc/69/50/04/1169695004.db2.gz	ZUJINSLBIAZTMX-QMMMGPOBSA-N	0	0	197.238	0.329	10	30		ACEERN
CC(C)NC(=O)N1CCOC[C@H]1C#N	606273663	1169695067	/nfs/dbraw/zinc/69/50/67/1169695067.db2.gz	ZUJINSLBIAZTMX-MRVPVSSYSA-N	0	0	197.238	0.329	10	30		ACEERN
C[C@@H]1CN(C(=O)CC#N)C[C@@H](C)C1O	606270801	1169695085	/nfs/dbraw/zinc/69/50/85/1169695085.db2.gz	DTBXHQCIJHIXEI-HTQZYQBOSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H]1CN(C(=O)CC#N)C[C@@H](C)[C@@H]1O	606270802	1169695118	/nfs/dbraw/zinc/69/51/18/1169695118.db2.gz	DTBXHQCIJHIXEI-MBTKJCJQSA-N	0	0	196.250	0.375	10	30		ACEERN
C#CCNC(=O)c1nccnc1Cl	606270676	1169695231	/nfs/dbraw/zinc/69/52/31/1169695231.db2.gz	ONWBYWGTFDXFKP-UHFFFAOYSA-N	0	0	195.609	0.493	10	30		ACEERN
N#CCNC(=O)c1nccnc1Cl	606272357	1169695261	/nfs/dbraw/zinc/69/52/61/1169695261.db2.gz	SXBYBQKMTUNKHC-UHFFFAOYSA-N	0	0	196.597	0.383	10	30		ACEERN
Cn1ncc(NC(=O)CC#N)c1Cl	606272050	1169695264	/nfs/dbraw/zinc/69/52/64/1169695264.db2.gz	DSTDVSDEKBJEAM-UHFFFAOYSA-N	0	0	198.613	0.926	10	30		ACEERN
C=CCC1(O)CN(C(=O)/C=C/C)C1	642841033	1169696497	/nfs/dbraw/zinc/69/64/97/1169696497.db2.gz	ZBTCEESEYNAALY-HWKANZROSA-N	0	0	181.235	0.712	10	30		ACEERN
CC[C@H](CC#N)NC#N	642847129	1169696745	/nfs/dbraw/zinc/69/67/45/1169696745.db2.gz	YIHLBHMSWPRXLA-ZCFIWIBFSA-N	0	0	123.159	0.749	10	30		ACEERN
CC[C@@H](CC#N)NC#N	642847128	1169696949	/nfs/dbraw/zinc/69/69/49/1169696949.db2.gz	YIHLBHMSWPRXLA-LURJTMIESA-N	0	0	123.159	0.749	10	30		ACEERN
N#CCN1C2CCC1(CO)CC2	642878778	1169697078	/nfs/dbraw/zinc/69/70/78/1169697078.db2.gz	VWGJKCMRWWUMMT-UHFFFAOYSA-N	0	0	166.224	0.499	10	30		ACEERN
C=CCC1(O)CN(C(=O)/C=C\C)C1	642841034	1169697146	/nfs/dbraw/zinc/69/71/46/1169697146.db2.gz	ZBTCEESEYNAALY-HYXAFXHYSA-N	0	0	181.235	0.712	10	30		ACEERN
C=C(C)CNC(=O)c1ccc(=O)oc1	700584112	1169700262	/nfs/dbraw/zinc/70/02/62/1169700262.db2.gz	WOQJZHUSTWHSNC-UHFFFAOYSA-N	0	0	193.202	0.946	10	30		ACEERN
C#CC(=O)NCc1cncc(OC)c1	700036284	1169700423	/nfs/dbraw/zinc/70/04/23/1169700423.db2.gz	GXSTYLYCGOWDDW-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@H]1C#N	700140355	1169700680	/nfs/dbraw/zinc/70/06/80/1169700680.db2.gz	KDGYIFUNISQECG-MRVPVSSYSA-N	0	0	195.222	0.106	10	30		ACEERN
CCCNC(=O)N1CCOC[C@@H]1C#N	700141440	1169700688	/nfs/dbraw/zinc/70/06/88/1169700688.db2.gz	NKGJQCSNSAPJIA-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C=C(C)CNC(=O)c1c[nH]c(=O)cn1	700625853	1169700761	/nfs/dbraw/zinc/70/07/61/1169700761.db2.gz	JANVTDCDBGDKQE-UHFFFAOYSA-N	0	0	193.206	0.076	10	30		ACEERN
CCCNC(=O)N1CCOC[C@H]1C#N	700141437	1169700899	/nfs/dbraw/zinc/70/08/99/1169700899.db2.gz	NKGJQCSNSAPJIA-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@@H]1C#N	700140356	1169701002	/nfs/dbraw/zinc/70/10/02/1169701002.db2.gz	KDGYIFUNISQECG-QMMMGPOBSA-N	0	0	195.222	0.106	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)NCC1CC1	701022572	1169701320	/nfs/dbraw/zinc/70/13/20/1169701320.db2.gz	FRJIZNGXAVBSMU-SSDOTTSWSA-N	0	0	181.239	0.950	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@@H](C)C#N)no1	700880394	1169701528	/nfs/dbraw/zinc/70/15/28/1169701528.db2.gz	VKURMZLOHWFSJY-YFKPBYRVSA-N	0	0	194.194	0.362	10	30		ACEERN
CC(C)(C#N)NC(=O)NCC1CC1	701025075	1169701537	/nfs/dbraw/zinc/70/15/37/1169701537.db2.gz	WSJYNOQZXXXINT-UHFFFAOYSA-N	0	0	181.239	0.998	10	30		ACEERN
C#CCN(CC#C)C(=O)NCC1CC1	701049117	1169701546	/nfs/dbraw/zinc/70/15/46/1169701546.db2.gz	WYHOFEFGSXCTNF-UHFFFAOYSA-N	0	0	190.246	0.674	10	30		ACEERN
CN(CCC#N)C(=O)NCC1CC1	701023536	1169701635	/nfs/dbraw/zinc/70/16/35/1169701635.db2.gz	MKCJMYUPJMAPFE-UHFFFAOYSA-N	0	0	181.239	0.951	10	30		ACEERN
N#C[C@H]1CCN(C(=O)NCC2CC2)C1	701038775	1169701674	/nfs/dbraw/zinc/70/16/74/1169701674.db2.gz	BXPSNIHBNYXSON-SECBINFHSA-N	0	0	193.250	0.951	10	30		ACEERN
CN(CC#N)C(=O)Cc1ccccn1	700873747	1169701693	/nfs/dbraw/zinc/70/16/93/1169701693.db2.gz	WLFKJOVVAHITRO-UHFFFAOYSA-N	0	0	189.218	0.606	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)Cc1cc[nH]n1	700844177	1169701764	/nfs/dbraw/zinc/70/17/64/1169701764.db2.gz	CRMPIENOCBNTRL-SSDOTTSWSA-N	0	0	192.222	0.323	10	30		ACEERN
C[C@@H](C#N)NC(=O)NCC1CC1	700971931	1169701953	/nfs/dbraw/zinc/70/19/53/1169701953.db2.gz	MDWSJRNVYQWOGN-LURJTMIESA-N	0	0	167.212	0.608	10	30		ACEERN
C[C@@H](CC#N)NC(=O)NCC1CC1	701022040	1169701989	/nfs/dbraw/zinc/70/19/89/1169701989.db2.gz	ACQVMWMAVPHKLB-ZETCQYMHSA-N	0	0	181.239	0.998	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@H](C)C#N)n[nH]1	700865654	1169701997	/nfs/dbraw/zinc/70/19/97/1169701997.db2.gz	KQWJOWOLTQKSID-RXMQYKEDSA-N	0	0	193.210	0.097	10	30		ACEERN
N#CCNC(=O)NCC1CC1	700971358	1169702074	/nfs/dbraw/zinc/70/20/74/1169702074.db2.gz	HUTHFNBDEXUHDQ-UHFFFAOYSA-N	0	0	153.185	0.219	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)Cc1cc[nH]n1	700844178	1169702115	/nfs/dbraw/zinc/70/21/15/1169702115.db2.gz	CRMPIENOCBNTRL-ZETCQYMHSA-N	0	0	192.222	0.323	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)NCC1CC1	701022575	1169702204	/nfs/dbraw/zinc/70/22/04/1169702204.db2.gz	FRJIZNGXAVBSMU-ZETCQYMHSA-N	0	0	181.239	0.950	10	30		ACEERN
N#CC1(NC(=O)NCC2CC2)CC1	701029807	1169702255	/nfs/dbraw/zinc/70/22/55/1169702255.db2.gz	TZPDOLCVGCPZTJ-UHFFFAOYSA-N	0	0	179.223	0.752	10	30		ACEERN
CN(CC#N)C(=O)c1ccc(=O)oc1	700843361	1169702340	/nfs/dbraw/zinc/70/23/40/1169702340.db2.gz	FAZSHNFBFGMFCJ-UHFFFAOYSA-N	0	0	192.174	0.235	10	30		ACEERN
N#C[C@@H]1CCN(C(=O)NCC2CC2)C1	701038778	1169702396	/nfs/dbraw/zinc/70/23/96/1169702396.db2.gz	BXPSNIHBNYXSON-VIFPVBQESA-N	0	0	193.250	0.951	10	30		ACEERN
CC[C@@H](C#N)NC(=O)NCC1CC1	700971090	1169702475	/nfs/dbraw/zinc/70/24/75/1169702475.db2.gz	FTWJBJGJLWATQH-QMMMGPOBSA-N	0	0	181.239	0.998	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@H](C)C#N)no1	700880393	1169702761	/nfs/dbraw/zinc/70/27/61/1169702761.db2.gz	VKURMZLOHWFSJY-RXMQYKEDSA-N	0	0	194.194	0.362	10	30		ACEERN
CN(CC#N)C(=O)NCC1CC1	700971327	1169702804	/nfs/dbraw/zinc/70/28/04/1169702804.db2.gz	HKALKFYQJGDEPG-UHFFFAOYSA-N	0	0	167.212	0.561	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@@H](C)C#N)n[nH]1	700865655	1169702813	/nfs/dbraw/zinc/70/28/13/1169702813.db2.gz	KQWJOWOLTQKSID-YFKPBYRVSA-N	0	0	193.210	0.097	10	30		ACEERN
CC[C@H](C#N)NC(=O)NCC1CC1	700971088	1169702862	/nfs/dbraw/zinc/70/28/62/1169702862.db2.gz	FTWJBJGJLWATQH-MRVPVSSYSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@H](C#N)NC(=O)NCC1CC1	700971936	1169702950	/nfs/dbraw/zinc/70/29/50/1169702950.db2.gz	MDWSJRNVYQWOGN-ZCFIWIBFSA-N	0	0	167.212	0.608	10	30		ACEERN
N#CC1(C(=O)Nc2ccnnc2)CC1	701992709	1169703754	/nfs/dbraw/zinc/70/37/54/1169703754.db2.gz	CJRMXXGIOVWQSP-UHFFFAOYSA-N	0	0	188.190	0.719	10	30		ACEERN
Cc1nnccc1C(=O)N(C)CC#N	701766534	1169704355	/nfs/dbraw/zinc/70/43/55/1169704355.db2.gz	CSKGVWNMLDWDSN-UHFFFAOYSA-N	0	0	190.206	0.381	10	30		ACEERN
C#CCCNC(=O)c1cccnn1	701780625	1169704819	/nfs/dbraw/zinc/70/48/19/1169704819.db2.gz	UFRISMSRAOZNQK-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
C=C(C)CNC(=O)c1cccnn1	701799859	1169704960	/nfs/dbraw/zinc/70/49/60/1169704960.db2.gz	OTEVLFGCQPOTNE-UHFFFAOYSA-N	0	0	177.207	0.783	10	30		ACEERN
Cn1cc(NC(=O)C2(C#N)CC2)nn1	701980412	1169705485	/nfs/dbraw/zinc/70/54/85/1169705485.db2.gz	IMQUJXHMBZWARC-UHFFFAOYSA-N	0	0	191.194	0.057	10	30		ACEERN
CCO[C@@H]1CCN(CC#N)C1	701708147	1169705629	/nfs/dbraw/zinc/70/56/29/1169705629.db2.gz	DEVWXILXUKLGDZ-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CCN(C)Cc1cnc(C)n1C	701650079	1169705709	/nfs/dbraw/zinc/70/57/09/1169705709.db2.gz	HHDJWZWRNHIOME-UHFFFAOYSA-N	0	0	177.251	0.794	10	30		ACEERN
C=C(C)CNC(=O)[C@H](N)C(F)(F)F	705244714	1169706733	/nfs/dbraw/zinc/70/67/33/1169706733.db2.gz	OUNBSPQVNFHHAY-YFKPBYRVSA-N	0	0	196.172	0.568	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](N)C(F)(F)F	705241739	1169706998	/nfs/dbraw/zinc/70/69/98/1169706998.db2.gz	JCXUGWYGZAIZII-RFZPGFLSSA-N	0	0	194.156	0.014	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](N)C(F)(F)F	705241741	1169707114	/nfs/dbraw/zinc/70/71/14/1169707114.db2.gz	JCXUGWYGZAIZII-UHNVWZDZSA-N	0	0	194.156	0.014	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](O)C[C@H]1C	705476114	1169707631	/nfs/dbraw/zinc/70/76/31/1169707631.db2.gz	GLXKCZQJFQJOFY-BDAKNGLRSA-N	0	0	198.266	0.727	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](N)C(F)(F)F	705241738	1169708682	/nfs/dbraw/zinc/70/86/82/1169708682.db2.gz	JCXUGWYGZAIZII-CRCLSJGQSA-N	0	0	194.156	0.014	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](N)C(F)(F)F	705241743	1169708851	/nfs/dbraw/zinc/70/88/51/1169708851.db2.gz	JCXUGWYGZAIZII-WHFBIAKZSA-N	0	0	194.156	0.014	10	30		ACEERN
N#CC1(NC(=O)c2ccsn2)CC1	705423131	1169709549	/nfs/dbraw/zinc/70/95/49/1169709549.db2.gz	LBAJXKLUXMVRBM-UHFFFAOYSA-N	0	0	193.231	0.929	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](N)C(F)(F)F	705244712	1169709720	/nfs/dbraw/zinc/70/97/20/1169709720.db2.gz	OUNBSPQVNFHHAY-RXMQYKEDSA-N	0	0	196.172	0.568	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](O)C[C@@H]1C	705476115	1169710002	/nfs/dbraw/zinc/71/00/02/1169710002.db2.gz	GLXKCZQJFQJOFY-DTWKUNHWSA-N	0	0	198.266	0.727	10	30		ACEERN
C=C[C@H](C)O[C@@H](CC)C(N)=O	705975827	1169710536	/nfs/dbraw/zinc/71/05/36/1169710536.db2.gz	AEZDMBZCIDLQCZ-BQBZGAKWSA-N	0	0	157.213	0.841	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@H](O)C[C@H]1C	706143542	1169710562	/nfs/dbraw/zinc/71/05/62/1169710562.db2.gz	UOZBGHJQEJWPTF-DJLDLDEBSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C[C@@H](C)OCC(=O)OC	706001526	1169710576	/nfs/dbraw/zinc/71/05/76/1169710576.db2.gz	FALANGLQBNYIQM-ZCFIWIBFSA-N	0	0	144.170	0.751	10	30		ACEERN
C=C[C@H](C)OCC(=O)OC	706001525	1169710835	/nfs/dbraw/zinc/71/08/35/1169710835.db2.gz	FALANGLQBNYIQM-LURJTMIESA-N	0	0	144.170	0.751	10	30		ACEERN
C=C[C@@H](C)OCC(N)=O	705983861	1169710897	/nfs/dbraw/zinc/71/08/97/1169710897.db2.gz	VSZJYWIZLBXYSO-RXMQYKEDSA-N	0	0	129.159	0.063	10	30		ACEERN
C=C[C@H](C)O[C@H](CC)C(N)=O	705975828	1169711102	/nfs/dbraw/zinc/71/11/02/1169711102.db2.gz	AEZDMBZCIDLQCZ-NKWVEPMBSA-N	0	0	157.213	0.841	10	30		ACEERN
C=C[C@@H](C)OCCC(N)=O	705984715	1169711251	/nfs/dbraw/zinc/71/12/51/1169711251.db2.gz	XHNSDPQGGXILET-ZCFIWIBFSA-N	0	0	143.186	0.453	10	30		ACEERN
C=C[C@H](C)OCCC(N)=O	705984713	1169711351	/nfs/dbraw/zinc/71/13/51/1169711351.db2.gz	XHNSDPQGGXILET-LURJTMIESA-N	0	0	143.186	0.453	10	30		ACEERN
C#CCNc1cc(C(=O)OC)ncn1	705852392	1169711503	/nfs/dbraw/zinc/71/15/03/1169711503.db2.gz	SVSOPBPZKRGBMG-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
C=C[C@@H](C)OCCCO	706001126	1169712094	/nfs/dbraw/zinc/71/20/94/1169712094.db2.gz	ZJABWLDBIUVHMQ-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CC[C@H](C=C)OCC(N)=O	705977210	1169712107	/nfs/dbraw/zinc/71/21/07/1169712107.db2.gz	HXDVSQDEICHQQV-ZETCQYMHSA-N	0	0	155.197	0.619	10	30		ACEERN
C=C[C@@H](C)O[C@H](CC)C(N)=O	705975829	1169712178	/nfs/dbraw/zinc/71/21/78/1169712178.db2.gz	AEZDMBZCIDLQCZ-RNFRBKRXSA-N	0	0	157.213	0.841	10	30		ACEERN
C=C[C@H](C)OCC(N)=O	705983862	1169712453	/nfs/dbraw/zinc/71/24/53/1169712453.db2.gz	VSZJYWIZLBXYSO-YFKPBYRVSA-N	0	0	129.159	0.063	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@H](O)C[C@H]1C	706116885	1169712466	/nfs/dbraw/zinc/71/24/66/1169712466.db2.gz	UOZBGHJQEJWPTF-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C[C@@H](C)O[C@@H](CC)C(N)=O	705975830	1169712552	/nfs/dbraw/zinc/71/25/52/1169712552.db2.gz	AEZDMBZCIDLQCZ-RQJHMYQMSA-N	0	0	157.213	0.841	10	30		ACEERN
C=C[C@H](C)OCCCO	706001127	1169712749	/nfs/dbraw/zinc/71/27/49/1169712749.db2.gz	ZJABWLDBIUVHMQ-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CC[C@@H](C=C)OCC(N)=O	705977209	1169712864	/nfs/dbraw/zinc/71/28/64/1169712864.db2.gz	HXDVSQDEICHQQV-SSDOTTSWSA-N	0	0	155.197	0.619	10	30		ACEERN
C[C@H]1CCN1S(=O)(=O)[C@@H](C)C#N	706950200	1169713335	/nfs/dbraw/zinc/71/33/35/1169713335.db2.gz	LDOJOLJHYRVJOR-BQBZGAKWSA-N	0	0	188.252	0.322	10	30		ACEERN
C[C@H]1CCN1C(=O)C1(C#N)CC1	706848630	1169713736	/nfs/dbraw/zinc/71/37/36/1169713736.db2.gz	OFFZZUCPAORYSB-ZETCQYMHSA-N	0	0	164.208	0.911	10	30		ACEERN
C[C@@H]1CCN1c1nnccc1C#N	706892491	1169714386	/nfs/dbraw/zinc/71/43/86/1169714386.db2.gz	OOMRUKMAQAPWQZ-SSDOTTSWSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H]1CCN1c1nnccc1C#N	706892493	1169714997	/nfs/dbraw/zinc/71/49/97/1169714997.db2.gz	OOMRUKMAQAPWQZ-ZETCQYMHSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H]1CCN1S(=O)(=O)[C@H](C)C#N	706950206	1169715604	/nfs/dbraw/zinc/71/56/04/1169715604.db2.gz	LDOJOLJHYRVJOR-NKWVEPMBSA-N	0	0	188.252	0.322	10	30		ACEERN
C[C@@H]1CCN1C(=O)C1(C#N)CC1	706848627	1169715928	/nfs/dbraw/zinc/71/59/28/1169715928.db2.gz	OFFZZUCPAORYSB-SSDOTTSWSA-N	0	0	164.208	0.911	10	30		ACEERN
C[C@@H]1CCN1S(=O)(=O)[C@H](C)C#N	706950208	1169716073	/nfs/dbraw/zinc/71/60/73/1169716073.db2.gz	LDOJOLJHYRVJOR-RNFRBKRXSA-N	0	0	188.252	0.322	10	30		ACEERN
C#CC(=O)N1CC(C(F)F)C1	706489958	1169716109	/nfs/dbraw/zinc/71/61/09/1169716109.db2.gz	FKVKCIPFTFWFDZ-UHFFFAOYSA-N	0	0	159.135	0.343	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)N1CC[C@H]1C	706950210	1169716468	/nfs/dbraw/zinc/71/64/68/1169716468.db2.gz	LDOJOLJHYRVJOR-RQJHMYQMSA-N	0	0	188.252	0.322	10	30		ACEERN
C=CCOC(=O)N[C@H]1C[C@@H](CO)C1	707636270	1169719516	/nfs/dbraw/zinc/71/95/16/1169719516.db2.gz	MVNFVZSKLFTAFR-OCAPTIKFSA-N	0	0	185.223	0.670	10	30		ACEERN
C=CC[C@@H]1CCN(C(=O)CON)C1	708681445	1169719986	/nfs/dbraw/zinc/71/99/86/1169719986.db2.gz	MMJPXQBLROFPHG-MRVPVSSYSA-N	0	0	184.239	0.301	10	30		ACEERN
Cc1conc1CNC(=O)[C@@H](C)C#N	708242199	1169720328	/nfs/dbraw/zinc/72/03/28/1169720328.db2.gz	NTNBITIGKVYUBX-LURJTMIESA-N	0	0	193.206	0.759	10	30		ACEERN
Cc1conc1CNC(=O)CC#N	708243000	1169720698	/nfs/dbraw/zinc/72/06/98/1169720698.db2.gz	UASRVEVJTMGLRK-UHFFFAOYSA-N	0	0	179.179	0.513	10	30		ACEERN
Cc1conc1CNC(=O)[C@H](C)C#N	708242202	1169721277	/nfs/dbraw/zinc/72/12/77/1169721277.db2.gz	NTNBITIGKVYUBX-ZCFIWIBFSA-N	0	0	193.206	0.759	10	30		ACEERN
C#CCN(CC#C)c1ccnc(N)n1	708270653	1169721362	/nfs/dbraw/zinc/72/13/62/1169721362.db2.gz	PTNLGJVLFXUCIO-UHFFFAOYSA-N	0	0	186.218	0.132	10	30		ACEERN
C=CC[C@H]1CCN(C(=O)CON)C1	708681447	1169723250	/nfs/dbraw/zinc/72/32/50/1169723250.db2.gz	MMJPXQBLROFPHG-QMMMGPOBSA-N	0	0	184.239	0.301	10	30		ACEERN
C#CCCCNS(=O)(=O)CC=C	710355032	1169726429	/nfs/dbraw/zinc/72/64/29/1169726429.db2.gz	LNFFZKGKKBSSOV-UHFFFAOYSA-N	0	0	187.264	0.505	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)CC=C	710356340	1169727260	/nfs/dbraw/zinc/72/72/60/1169727260.db2.gz	VXTOMHKPWXXFAW-SSDOTTSWSA-N	0	0	173.237	0.114	10	30		ACEERN
C#CC(C)(C)NS(=O)(=O)CC=C	710354664	1169727402	/nfs/dbraw/zinc/72/74/02/1169727402.db2.gz	JQMCKTKVJYDWNV-UHFFFAOYSA-N	0	0	187.264	0.504	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)CC=C	710356342	1169727637	/nfs/dbraw/zinc/72/76/37/1169727637.db2.gz	VXTOMHKPWXXFAW-ZETCQYMHSA-N	0	0	173.237	0.114	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@@H](C)C1	711064086	1169731334	/nfs/dbraw/zinc/73/13/34/1169731334.db2.gz	IUWOMSQQAJVCMM-MRVPVSSYSA-N	0	0	189.280	0.844	10	30		ACEERN
C#CCCNS(=O)(=O)CC=C	710353690	1169727900	/nfs/dbraw/zinc/72/79/00/1169727900.db2.gz	CJZQEWRMQYSUMG-UHFFFAOYSA-N	0	0	173.237	0.115	10	30		ACEERN
C=CCS(=O)(=O)NCC(C)(F)F	710975666	1169729015	/nfs/dbraw/zinc/72/90/15/1169729015.db2.gz	HFKSWRSPVTXHFX-UHFFFAOYSA-N	0	0	199.222	0.747	10	30		ACEERN
C=CCS(=O)(=O)NCCC1CC1	711064073	1169729211	/nfs/dbraw/zinc/72/92/11/1169729211.db2.gz	IHLVSLWFUBOCNB-UHFFFAOYSA-N	0	0	189.280	0.892	10	30		ACEERN
C=CCS(=O)(=O)NC1CC=CC1	711065210	1169729220	/nfs/dbraw/zinc/72/92/20/1169729220.db2.gz	YLGYKFMNCHEGQE-UHFFFAOYSA-N	0	0	187.264	0.810	10	30		ACEERN
C=CCS(=O)(=O)N(C)[C@H](C)C#N	711011776	1169729318	/nfs/dbraw/zinc/72/93/18/1169729318.db2.gz	ZRHCWLXANCZLAY-SSDOTTSWSA-N	0	0	188.252	0.346	10	30		ACEERN
C=CCS(=O)(=O)NC1(C#N)CC1	711045174	1169729358	/nfs/dbraw/zinc/72/93/58/1169729358.db2.gz	HWKVBPZVVRGADE-UHFFFAOYSA-N	0	0	186.236	0.148	10	30		ACEERN
C=CCS(=O)(=O)N(C)C(C)C	711189539	1169729516	/nfs/dbraw/zinc/72/95/16/1169729516.db2.gz	GESIAHFJEDKFLW-UHFFFAOYSA-N	0	0	177.269	0.842	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@H]1C	711172890	1169729582	/nfs/dbraw/zinc/72/95/82/1169729582.db2.gz	CIDHKZGATDOUOF-SSDOTTSWSA-N	0	0	175.253	0.596	10	30		ACEERN
C=CCS(=O)(=O)N(C)C1CC1	711189965	1169729705	/nfs/dbraw/zinc/72/97/05/1169729705.db2.gz	KGVDBZYIPONUPR-UHFFFAOYSA-N	0	0	175.253	0.596	10	30		ACEERN
C=CCS(=O)(=O)NCCOCC	711162048	1169729727	/nfs/dbraw/zinc/72/97/27/1169729727.db2.gz	HRMCJUZLTMOFDS-UHFFFAOYSA-N	0	0	193.268	0.128	10	30		ACEERN
C=CCS(=O)(=O)N1CC=CC1	711189353	1169729768	/nfs/dbraw/zinc/72/97/68/1169729768.db2.gz	CVLXOHLSFAWDDK-UHFFFAOYSA-N	0	0	173.237	0.374	10	30		ACEERN
C=CCS(=O)(=O)NC1CC(C)C1	711064042	1169729780	/nfs/dbraw/zinc/72/97/80/1169729780.db2.gz	GSENNKKCBNBNCI-UHFFFAOYSA-N	0	0	189.280	0.890	10	30		ACEERN
C#CCN(CC#C)S(=O)(=O)CC=C	711201705	1169729876	/nfs/dbraw/zinc/72/98/76/1169729876.db2.gz	JVMASTLWFYBLEE-UHFFFAOYSA-N	0	0	197.259	0.071	10	30		ACEERN
C=CCS(=O)(=O)NCC1CCC1	711064990	1169729970	/nfs/dbraw/zinc/72/99/70/1169729970.db2.gz	UIUXJHNYLGXJOL-UHFFFAOYSA-N	0	0	189.280	0.892	10	30		ACEERN
C=CCS(=O)(=O)NCCCOC	711163027	1169730160	/nfs/dbraw/zinc/73/01/60/1169730160.db2.gz	UHPADMLTJHQMAZ-UHFFFAOYSA-N	0	0	193.268	0.128	10	30		ACEERN
C=CCS(=O)(=O)NCCSC	711065221	1169730211	/nfs/dbraw/zinc/73/02/11/1169730211.db2.gz	YOXKHORBLGVMSY-UHFFFAOYSA-N	0	0	195.309	0.455	10	30		ACEERN
C=CCS(=O)(=O)NCC(F)F	711063771	1169730386	/nfs/dbraw/zinc/73/03/86/1169730386.db2.gz	BQKWXYJHHPWTHN-UHFFFAOYSA-N	0	0	185.195	0.357	10	30		ACEERN
C=CCS(=O)(=O)N(C)[C@@H](C)C#N	711011777	1169730421	/nfs/dbraw/zinc/73/04/21/1169730421.db2.gz	ZRHCWLXANCZLAY-ZETCQYMHSA-N	0	0	188.252	0.346	10	30		ACEERN
C=CCS(=O)(=O)NC[C@@H]1C[C@H]1C	711064016	1169730456	/nfs/dbraw/zinc/73/04/56/1169730456.db2.gz	GBZUTPZBDJPTMV-SFYZADRCSA-N	0	0	189.280	0.748	10	30		ACEERN
C=CCS(=O)(=O)NCC1(C)CC1	711065295	1169730484	/nfs/dbraw/zinc/73/04/84/1169730484.db2.gz	ZHZOCUSXNDEKCD-UHFFFAOYSA-N	0	0	189.280	0.892	10	30		ACEERN
C=CCS(=O)(=O)N1C[C@H]2C[C@H]2C1	711004888	1169730559	/nfs/dbraw/zinc/73/05/59/1169730559.db2.gz	ZOHPPOSIKNPUIJ-OCAPTIKFSA-N	0	0	187.264	0.454	10	30		ACEERN
C=CCS(=O)(=O)N1CC(C)C1	711093293	1169730568	/nfs/dbraw/zinc/73/05/68/1169730568.db2.gz	OSWRTIAXNZGWJG-UHFFFAOYSA-N	0	0	175.253	0.454	10	30		ACEERN
C=CCS(=O)(=O)Nc1ccncc1	711173630	1169730605	/nfs/dbraw/zinc/73/06/05/1169730605.db2.gz	ADFBIQUMKNPKLJ-UHFFFAOYSA-N	0	0	198.247	0.431	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1C[C@H]1C	711092094	1169730699	/nfs/dbraw/zinc/73/06/99/1169730699.db2.gz	FKKUPHYAABELPZ-RNFRBKRXSA-N	0	0	175.253	0.500	10	30		ACEERN
C=CCS(=O)(=O)N(C)CCC#N	711011782	1169730757	/nfs/dbraw/zinc/73/07/57/1169730757.db2.gz	ZUDNEOJSLLBZRC-UHFFFAOYSA-N	0	0	188.252	0.348	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H](C)C1CC1	711063837	1169730764	/nfs/dbraw/zinc/73/07/64/1169730764.db2.gz	CMEAKFBRTPSCRF-ZETCQYMHSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCS(=O)(=O)NCCCC#N	711011400	1169730787	/nfs/dbraw/zinc/73/07/87/1169730787.db2.gz	WNBCXGIZPIAVAJ-UHFFFAOYSA-N	0	0	188.252	0.396	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@@H]1C	711172892	1169730881	/nfs/dbraw/zinc/73/08/81/1169730881.db2.gz	CIDHKZGATDOUOF-ZETCQYMHSA-N	0	0	175.253	0.596	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@H](C)C1	711064087	1169730884	/nfs/dbraw/zinc/73/08/84/1169730884.db2.gz	IUWOMSQQAJVCMM-QMMMGPOBSA-N	0	0	189.280	0.844	10	30		ACEERN
C=CCS(=O)(=O)N[C@H](C#N)CC	711046139	1169730952	/nfs/dbraw/zinc/73/09/52/1169730952.db2.gz	NOHHHDMVDDIEQA-ZETCQYMHSA-N	0	0	188.252	0.394	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H](C)CC#N	711009910	1169730992	/nfs/dbraw/zinc/73/09/92/1169730992.db2.gz	DCDDXTUQMOOLJY-ZETCQYMHSA-N	0	0	188.252	0.394	10	30		ACEERN
C=CCS(=O)(=O)N1CC(C)(C)C1	711065149	1169731032	/nfs/dbraw/zinc/73/10/32/1169731032.db2.gz	XXRFVIPCYWVMEA-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
COC(C)(C)C(=O)NC1(C#N)CCC1	711350757	1169731043	/nfs/dbraw/zinc/73/10/43/1169731043.db2.gz	IGRBNSLOCJUNPA-UHFFFAOYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CCS(=O)(=O)NC(C)(C)C#N	711011352	1169731287	/nfs/dbraw/zinc/73/12/87/1169731287.db2.gz	VKAIFRSOGGYFSL-UHFFFAOYSA-N	0	0	188.252	0.394	10	30		ACEERN
C=CCNC(=O)NC1(C#N)CCC1	711272542	1169731300	/nfs/dbraw/zinc/73/13/00/1169731300.db2.gz	CYRHDLZCOWKQRS-UHFFFAOYSA-N	0	0	179.223	0.918	10	30		ACEERN
C=CCS(=O)(=O)Nc1ccnnc1	711177801	1169731344	/nfs/dbraw/zinc/73/13/44/1169731344.db2.gz	SDYJDRJYVUCDIO-UHFFFAOYSA-N	0	0	199.235	0.404	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H](C#N)CC	711046136	1169731483	/nfs/dbraw/zinc/73/14/83/1169731483.db2.gz	NOHHHDMVDDIEQA-SSDOTTSWSA-N	0	0	188.252	0.394	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@@H](F)C1	711123544	1169731531	/nfs/dbraw/zinc/73/15/31/1169731531.db2.gz	ZHXRCMNXBNISNC-SSDOTTSWSA-N	0	0	193.243	0.546	10	30		ACEERN
C=CCS(=O)(=O)N1CC[C@H](F)C1	711123545	1169731677	/nfs/dbraw/zinc/73/16/77/1169731677.db2.gz	ZHXRCMNXBNISNC-ZETCQYMHSA-N	0	0	193.243	0.546	10	30		ACEERN
COCCOC(=O)NC1(C#N)CCC1	711273650	1169731762	/nfs/dbraw/zinc/73/17/62/1169731762.db2.gz	HQQTURQXWSQCSX-UHFFFAOYSA-N	0	0	198.222	0.805	10	30		ACEERN
C=CCS(=O)(=O)NC1(C)CC1	711190005	1169731782	/nfs/dbraw/zinc/73/17/82/1169731782.db2.gz	KQKFJZMBMIPPME-UHFFFAOYSA-N	0	0	175.253	0.644	10	30		ACEERN
C=CCS(=O)(=O)Nc1cncnc1	711176220	1169731795	/nfs/dbraw/zinc/73/17/95/1169731795.db2.gz	YBQKTFDMWCZQSE-UHFFFAOYSA-N	0	0	199.235	0.404	10	30		ACEERN
C=CCS(=O)(=O)NC1CCC1	712338185	1169731825	/nfs/dbraw/zinc/73/18/25/1169731825.db2.gz	AWXNKRDQYCJVNL-UHFFFAOYSA-N	0	0	175.253	0.644	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H](COC)C1	714289911	1169733847	/nfs/dbraw/zinc/73/38/47/1169733847.db2.gz	LKOLWLFOJVFAAG-OCAPTIKFSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCOC1CC1	713280449	1169734695	/nfs/dbraw/zinc/73/46/95/1169734695.db2.gz	MJOFGCGEUDVGNM-UHFFFAOYSA-N	0	0	96.129	0.799	10	30		ACEERN
N#Cc1ccnnc1OC1CC1	713199806	1169734873	/nfs/dbraw/zinc/73/48/73/1169734873.db2.gz	MITUUFDMDWQXSJ-UHFFFAOYSA-N	0	0	161.164	0.889	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H](OC)C1	714565635	1169735135	/nfs/dbraw/zinc/73/51/35/1169735135.db2.gz	LHZNGYQJJXELFE-ZKCHVHJHSA-N	0	0	167.208	0.161	10	30		ACEERN
C=C[C@@H](OC1CC1)C(=O)OC	713283606	1169735272	/nfs/dbraw/zinc/73/52/72/1169735272.db2.gz	MNIQBQWAIALHQO-SSDOTTSWSA-N	0	0	156.181	0.893	10	30		ACEERN
C=C[C@H](OC1CC1)C(=O)OC	713283607	1169735358	/nfs/dbraw/zinc/73/53/58/1169735358.db2.gz	MNIQBQWAIALHQO-ZETCQYMHSA-N	0	0	156.181	0.893	10	30		ACEERN
COC(CN(C)[C@H](C)C#N)OC	714607917	1169735904	/nfs/dbraw/zinc/73/59/04/1169735904.db2.gz	WRQLPUNLNSTJDM-SSDOTTSWSA-N	0	0	172.228	0.449	10	30		ACEERN
C#CC(=O)NCCOCCC	714989141	1169736532	/nfs/dbraw/zinc/73/65/32/1169736532.db2.gz	PFBNZCYCOOQZEJ-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
C=CC[C@H](C)[N@@H+]1CC[C@@](O)(C(=O)[O-])C1	715020068	1169736692	/nfs/dbraw/zinc/73/66/92/1169736692.db2.gz	WSPLBMUMXPJMMX-WPRPVWTQSA-N	0	0	199.250	0.472	10	30		ACEERN
CCCOCCNC(=O)[C@H](C)C#N	714977960	1169736739	/nfs/dbraw/zinc/73/67/39/1169736739.db2.gz	XBXNKXIUDSNNSK-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
COC(CN(C)[C@@H](C)C#N)OC	714607918	1169736989	/nfs/dbraw/zinc/73/69/89/1169736989.db2.gz	WRQLPUNLNSTJDM-ZETCQYMHSA-N	0	0	172.228	0.449	10	30		ACEERN
C=CC[C@@H](C)[N@@H+]1CC[C@@](O)(C(=O)[O-])C1	715020059	1169737067	/nfs/dbraw/zinc/73/70/67/1169737067.db2.gz	WSPLBMUMXPJMMX-SCZZXKLOSA-N	0	0	199.250	0.472	10	30		ACEERN
CCCOCCNC(=O)[C@@H](C)C#N	714977964	1169737301	/nfs/dbraw/zinc/73/73/01/1169737301.db2.gz	XBXNKXIUDSNNSK-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
C=CC[C@H](C)[N@@H+]1CC[C@](O)(C(=O)[O-])C1	715020064	1169737750	/nfs/dbraw/zinc/73/77/50/1169737750.db2.gz	WSPLBMUMXPJMMX-WCBMZHEXSA-N	0	0	199.250	0.472	10	30		ACEERN
C=CC[C@@H](C)[N@@H+]1CC[C@](O)(C(=O)[O-])C1	715020055	1169737823	/nfs/dbraw/zinc/73/78/23/1169737823.db2.gz	WSPLBMUMXPJMMX-PSASIEDQSA-N	0	0	199.250	0.472	10	30		ACEERN
CCCOCCNC(=O)C1(C#N)CC1	714977732	1169738654	/nfs/dbraw/zinc/73/86/54/1169738654.db2.gz	VGOIDLFWRXANCA-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCCCC1=O	716056374	1169739409	/nfs/dbraw/zinc/73/94/09/1169739409.db2.gz	OAPINTGFRLFGDO-QMMMGPOBSA-N	0	0	196.250	0.983	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCCCC1=O	716056367	1169739637	/nfs/dbraw/zinc/73/96/37/1169739637.db2.gz	OAPINTGFRLFGDO-MRVPVSSYSA-N	0	0	196.250	0.983	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCCC(=O)C1	715692552	1169740338	/nfs/dbraw/zinc/74/03/38/1169740338.db2.gz	IDKVEXWYTLEKRH-QMMMGPOBSA-N	0	0	196.250	0.983	10	30		ACEERN
Cc1c[nH]nc1Cn1ccnc1C#N	715521757	1169740431	/nfs/dbraw/zinc/74/04/31/1169740431.db2.gz	WOTHHKIQZAUFJD-UHFFFAOYSA-N	0	0	187.206	0.835	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCCC(=O)C1	715692551	1169740904	/nfs/dbraw/zinc/74/09/04/1169740904.db2.gz	IDKVEXWYTLEKRH-MRVPVSSYSA-N	0	0	196.250	0.983	10	30		ACEERN
CC#CC(=O)NCc1[nH]nc(C)c1C	716156222	1169741339	/nfs/dbraw/zinc/74/13/39/1169741339.db2.gz	JIGJJJJLANMAJM-UHFFFAOYSA-N	0	0	191.234	0.666	10	30		ACEERN
C#CC(=O)N(CC)C1CCOCC1	716487455	1169742307	/nfs/dbraw/zinc/74/23/07/1169742307.db2.gz	SPAQWCDGKGXALK-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
CC1(C)CO[C@@H](CC(=O)NO)C1	717042516	1169742404	/nfs/dbraw/zinc/74/24/04/1169742404.db2.gz	ONYUDIGUNZFLOM-LURJTMIESA-N	0	0	173.212	0.697	10	30		ACEERN
CC1(C)CO[C@H](CC(=O)NO)C1	717042518	1169742411	/nfs/dbraw/zinc/74/24/11/1169742411.db2.gz	ONYUDIGUNZFLOM-ZCFIWIBFSA-N	0	0	173.212	0.697	10	30		ACEERN
C=CCOC(=O)NC1CC(=O)C1	717098104	1169742805	/nfs/dbraw/zinc/74/28/05/1169742805.db2.gz	SBIWOQLGZBFLQA-UHFFFAOYSA-N	0	0	169.180	0.630	10	30		ACEERN
C=CCOC(=O)NCC(=O)CC	716779925	1169744297	/nfs/dbraw/zinc/74/42/97/1169744297.db2.gz	WBVRXZXZWVTBTP-UHFFFAOYSA-N	0	0	171.196	0.878	10	30		ACEERN
C=C[C@@H](CO)Nc1nccnc1C	717530339	1169744715	/nfs/dbraw/zinc/74/47/15/1169744715.db2.gz	HAQQAGOBCBGNLE-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
C=C[C@@H](CO)NC(=O)OCC(C)C	717431646	1169744733	/nfs/dbraw/zinc/74/47/33/1169744733.db2.gz	QPNFKSUFVANESS-QMMMGPOBSA-N	0	0	187.239	0.916	10	30		ACEERN
C=C[C@@H](CO)NC(=O)OC(C)C	717432324	1169744823	/nfs/dbraw/zinc/74/48/23/1169744823.db2.gz	WQCBEWKJGJEBGK-ZETCQYMHSA-N	0	0	173.212	0.668	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(C)cnn1	717529515	1169744832	/nfs/dbraw/zinc/74/48/32/1169744832.db2.gz	SZCPROMYOIYUBW-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
C=C[C@@H](CO)N[C@@H](CC)CC#N	717552621	1169745146	/nfs/dbraw/zinc/74/51/46/1169745146.db2.gz	FMTKHPNJFAUCAM-IUCAKERBSA-N	0	0	168.240	0.815	10	30		ACEERN
C=C[C@@H](CO)Nc1nccc(C#N)n1	717531098	1169745163	/nfs/dbraw/zinc/74/51/63/1169745163.db2.gz	MHCYHKXYTPGUSL-ZETCQYMHSA-N	0	0	190.206	0.307	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(N)nn1	717576322	1169745236	/nfs/dbraw/zinc/74/52/36/1169745236.db2.gz	MFEDUVWOYGLWQO-LURJTMIESA-N	0	0	180.211	0.018	10	30		ACEERN
C=C[C@@H](CO)Nc1nccnc1CC	717532031	1169745309	/nfs/dbraw/zinc/74/53/09/1169745309.db2.gz	ZDSOMRLASBSNLQ-QMMMGPOBSA-N	0	0	193.250	0.998	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CCOCC1	717557311	1169745321	/nfs/dbraw/zinc/74/53/21/1169745321.db2.gz	VVGBKKNHZAZZKD-VIFPVBQESA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@@H](CO)Nc1ncncc1OC	717532584	1169745335	/nfs/dbraw/zinc/74/53/35/1169745335.db2.gz	XHFCBEDWYXEMFP-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(N)cn1	717552979	1169745432	/nfs/dbraw/zinc/74/54/32/1169745432.db2.gz	VFGFFFIVXNDTGT-QMMMGPOBSA-N	0	0	179.223	0.623	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(N)ncn1	717575079	1169745535	/nfs/dbraw/zinc/74/55/35/1169745535.db2.gz	HGHYINNNOPXBHU-LURJTMIESA-N	0	0	180.211	0.018	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(N)nc1	717552997	1169745734	/nfs/dbraw/zinc/74/57/34/1169745734.db2.gz	VIHAFBNHPUEDLK-ZETCQYMHSA-N	0	0	179.223	0.623	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(N)cn1	717552198	1169745843	/nfs/dbraw/zinc/74/58/43/1169745843.db2.gz	NYCOAGQUPKFABK-ZETCQYMHSA-N	0	0	180.211	0.018	10	30		ACEERN
C=C[C@@H](CO)NC(=O)OCCC	717431998	1169745855	/nfs/dbraw/zinc/74/58/55/1169745855.db2.gz	SHRRTBWKJKZRRK-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
C=C[C@@H](CO)Nc1ccncc1F	717529223	1169745959	/nfs/dbraw/zinc/74/59/59/1169745959.db2.gz	SBGVYCYFWAAEIL-ZETCQYMHSA-N	0	0	182.198	0.601	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@]1(C)CCOC1	717492979	1169746116	/nfs/dbraw/zinc/74/61/16/1169746116.db2.gz	GBNLITRZRQRDHO-WPRPVWTQSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NC1CCCC1	717431272	1169746173	/nfs/dbraw/zinc/74/61/73/1169746173.db2.gz	NQJNJWOMSSCGQQ-QMMMGPOBSA-N	0	0	198.266	0.775	10	30		ACEERN
C=CCNC(=O)NCC(=O)CC	717211536	1169746254	/nfs/dbraw/zinc/74/62/54/1169746254.db2.gz	FCSAFLCJVOXZTK-UHFFFAOYSA-N	0	0	170.212	0.451	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(C)nn1	717532046	1169746357	/nfs/dbraw/zinc/74/63/57/1169746357.db2.gz	ZNMIBNUMNDNZBI-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@]1(C)CCCO1	717556701	1169746394	/nfs/dbraw/zinc/74/63/94/1169746394.db2.gz	NMGPQTFALAOJTP-WPRPVWTQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(C#N)cnn1	717528934	1169746413	/nfs/dbraw/zinc/74/64/13/1169746413.db2.gz	POPHAOKBWJVXMI-QMMMGPOBSA-N	0	0	190.206	0.307	10	30		ACEERN
C=C[C@@H](CO)Nc1cncc(C#N)n1	717527479	1169746485	/nfs/dbraw/zinc/74/64/85/1169746485.db2.gz	HKPNGMWKSGYLGQ-ZETCQYMHSA-N	0	0	190.206	0.307	10	30		ACEERN
C=CCNC(=O)NC1CC(=O)C1	717117813	1169746538	/nfs/dbraw/zinc/74/65/38/1169746538.db2.gz	WNLTUSXCUHYFRY-UHFFFAOYSA-N	0	0	168.196	0.203	10	30		ACEERN
C=C[C@@H](CO)Nc1ccncn1	717530838	1169746642	/nfs/dbraw/zinc/74/66/42/1169746642.db2.gz	WYHFLKDXIYRRDP-ZETCQYMHSA-N	0	0	165.196	0.435	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(OC)cn1	717556888	1169746715	/nfs/dbraw/zinc/74/67/15/1169746715.db2.gz	RUURWPUPDZGZLV-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
C=C[C@@H](CO)Nc1ncccc1N	717553088	1169746721	/nfs/dbraw/zinc/74/67/21/1169746721.db2.gz	WNVUQTGHJCOZLM-ZETCQYMHSA-N	0	0	179.223	0.623	10	30		ACEERN
C=C[C@H](CO)Nc1cncc(C#N)n1	717527477	1169746759	/nfs/dbraw/zinc/74/67/59/1169746759.db2.gz	HKPNGMWKSGYLGQ-SSDOTTSWSA-N	0	0	190.206	0.307	10	30		ACEERN
C=C[C@@H](CO)Nc1cncc(N)c1	717474873	1169746766	/nfs/dbraw/zinc/74/67/66/1169746766.db2.gz	GWHDLZWZFOTXOK-QMMMGPOBSA-N	0	0	179.223	0.623	10	30		ACEERN
C=C[C@@H](CO)Nc1ccnc(N)n1	717576806	1169746779	/nfs/dbraw/zinc/74/67/79/1169746779.db2.gz	QEGOSOZJSAAEAE-LURJTMIESA-N	0	0	180.211	0.018	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@]1(C)CCCO1	717556700	1169746803	/nfs/dbraw/zinc/74/68/03/1169746803.db2.gz	NMGPQTFALAOJTP-WCBMZHEXSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@]1(C)CCOC1	717492977	1169746830	/nfs/dbraw/zinc/74/68/30/1169746830.db2.gz	GBNLITRZRQRDHO-WCBMZHEXSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CC(OC)C1	717433116	1169746862	/nfs/dbraw/zinc/74/68/62/1169746862.db2.gz	PEVXTNJQCVONAS-MGURRDGZSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H](CO)Nc1nnccc1C#N	717531169	1169746894	/nfs/dbraw/zinc/74/68/94/1169746894.db2.gz	NWSLFHCBAHBAFX-QMMMGPOBSA-N	0	0	190.206	0.307	10	30		ACEERN
C=CCOC(=O)N[C@@H](C=C)CO	717539584	1169746904	/nfs/dbraw/zinc/74/69/04/1169746904.db2.gz	PRRFMZKIOVZBQY-ZETCQYMHSA-N	0	0	171.196	0.446	10	30		ACEERN
C=C[C@@H](CO)N[C@H](CC)CC#N	717552617	1169746983	/nfs/dbraw/zinc/74/69/83/1169746983.db2.gz	FMTKHPNJFAUCAM-BDAKNGLRSA-N	0	0	168.240	0.815	10	30		ACEERN
C=C[C@@H](CO)Nc1nccnc1C#N	717531610	1169747091	/nfs/dbraw/zinc/74/70/91/1169747091.db2.gz	RIQNAFDTWJXBOM-ZETCQYMHSA-N	0	0	190.206	0.307	10	30		ACEERN
C=C[C@@H](CO)Nc1nccnc1OC	717528718	1169747102	/nfs/dbraw/zinc/74/71/02/1169747102.db2.gz	MPKLQEIBNHOCEE-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
C[C@H](C#N)NS(=O)(=O)C1CCC1	717740086	1169747598	/nfs/dbraw/zinc/74/75/98/1169747598.db2.gz	ATGNSBVAZYAEQD-ZCFIWIBFSA-N	0	0	188.252	0.370	10	30		ACEERN
C[C@@H](C#N)NS(=O)(=O)C1CCC1	717740085	1169748389	/nfs/dbraw/zinc/74/83/89/1169748389.db2.gz	ATGNSBVAZYAEQD-LURJTMIESA-N	0	0	188.252	0.370	10	30		ACEERN
CN(CC#N)S(=O)(=O)C1CCC1	717743081	1169748749	/nfs/dbraw/zinc/74/87/49/1169748749.db2.gz	OOCBJYPMMHVAJA-UHFFFAOYSA-N	0	0	188.252	0.324	10	30		ACEERN
C#CC(=O)N(C)Cc1ncccn1	718911445	1169750219	/nfs/dbraw/zinc/75/02/19/1169750219.db2.gz	YOYIBXJTPAVPHQ-UHFFFAOYSA-N	0	0	175.191	0.068	10	30		ACEERN
C#C[C@@H](CO)Nc1nccs1	718210248	1169751348	/nfs/dbraw/zinc/75/13/48/1169751348.db2.gz	KOWJHCAPLJTTGP-LURJTMIESA-N	0	0	168.221	0.549	10	30		ACEERN
CC(=O)c1cn(CC[C@@H]2CO2)nn1	718502502	1169751387	/nfs/dbraw/zinc/75/13/87/1169751387.db2.gz	XDWLSVSAVSNLHG-SSDOTTSWSA-N	0	0	181.195	0.270	10	30		ACEERN
C#C[C@H](CO)Nc1nccs1	718210250	1169751510	/nfs/dbraw/zinc/75/15/10/1169751510.db2.gz	KOWJHCAPLJTTGP-ZCFIWIBFSA-N	0	0	168.221	0.549	10	30		ACEERN
CC(=O)c1cn(CC[C@H]2CO2)nn1	718502503	1169751717	/nfs/dbraw/zinc/75/17/17/1169751717.db2.gz	XDWLSVSAVSNLHG-ZETCQYMHSA-N	0	0	181.195	0.270	10	30		ACEERN
C#CCNC(=O)c1cc(C)co1	718394500	1169752031	/nfs/dbraw/zinc/75/20/31/1169752031.db2.gz	KLNJVRGWMYIOEK-UHFFFAOYSA-N	0	0	163.176	0.951	10	30		ACEERN
C#CCCC[N@@H+]1C[C@@H]2C[C@H]1CO2	718321050	1169752436	/nfs/dbraw/zinc/75/24/36/1169752436.db2.gz	YBXJBZGFTIOHCM-UWVGGRQHSA-N	0	0	165.236	0.873	10	30		ACEERN
C=CCN(c1ncnc(N)n1)C1CC1	720109702	1169755225	/nfs/dbraw/zinc/75/52/25/1169755225.db2.gz	FZDSDTLAAJVWOX-UHFFFAOYSA-N	0	0	191.238	0.609	10	30		ACEERN
C#CCN(C)Cc1cnc(N)s1	720148865	1169755260	/nfs/dbraw/zinc/75/52/60/1169755260.db2.gz	RUZSXBSZHYYCIE-UHFFFAOYSA-N	0	0	181.264	0.790	10	30		ACEERN
C=CCC1(O)CN(C(=O)CC)C1	720917309	1169756570	/nfs/dbraw/zinc/75/65/70/1169756570.db2.gz	RLDLFJSSFBKFAD-UHFFFAOYSA-N	0	0	169.224	0.546	10	30		ACEERN
C=CCOC(=O)NC[C@H]1C[C@H](O)C1	720992003	1169757190	/nfs/dbraw/zinc/75/71/90/1169757190.db2.gz	JMXWXZBKGCFZDJ-ZKCHVHJHSA-N	0	0	185.223	0.670	10	30		ACEERN
Cc1conc1C(=O)NO	720496968	1169757267	/nfs/dbraw/zinc/75/72/67/1169757267.db2.gz	IOTYAXBQTSGWRG-UHFFFAOYSA-N	0	0	142.114	0.102	10	30		ACEERN
C=CCC1(O)CN(C(=O)C(F)F)C1	720916225	1169758863	/nfs/dbraw/zinc/75/88/63/1169758863.db2.gz	KSFSPSVVNNRYSX-UHFFFAOYSA-N	0	0	191.177	0.401	10	30		ACEERN
O=C(CCS)NC[C@H]1C[C@@H](O)C1	720949509	1169758885	/nfs/dbraw/zinc/75/88/85/1169758885.db2.gz	LUQGZWIEXRHCTM-KNVOCYPGSA-N	0	0	189.280	0.193	10	30		ACEERN
C=CCC1(O)CN(C(=O)[C@H](C)C#N)C1	720871377	1169758913	/nfs/dbraw/zinc/75/89/13/1169758913.db2.gz	WJTNDXKXLVRULS-MRVPVSSYSA-N	0	0	194.234	0.295	10	30		ACEERN
C=CCOC(=O)NC[C@H]1C[C@@H](O)C1	720962236	1169759326	/nfs/dbraw/zinc/75/93/26/1169759326.db2.gz	JMXWXZBKGCFZDJ-OCAPTIKFSA-N	0	0	185.223	0.670	10	30		ACEERN
N#CC1(C(=O)NC[C@H]2C[C@@H](O)C2)CC1	720948101	1169759483	/nfs/dbraw/zinc/75/94/83/1169759483.db2.gz	VRDYXKHKRRNYEM-OCAPTIKFSA-N	0	0	194.234	0.177	10	30		ACEERN
C=CCC1(O)CN(C(=O)[C@@H](C)C#N)C1	720871380	1169759572	/nfs/dbraw/zinc/75/95/72/1169759572.db2.gz	WJTNDXKXLVRULS-QMMMGPOBSA-N	0	0	194.234	0.295	10	30		ACEERN
C=CCC1(O)CN(C(=O)[C@H]2C[C@@H]2C)C1	720929256	1169759643	/nfs/dbraw/zinc/75/96/43/1169759643.db2.gz	TWSVKZGZYOROJX-IUCAKERBSA-N	0	0	195.262	0.792	10	30		ACEERN
N#Cc1cncc(CN2CC(O)C2)c1	721530006	1169760485	/nfs/dbraw/zinc/76/04/85/1169760485.db2.gz	HRHVEOLRYFOFSN-UHFFFAOYSA-N	0	0	189.218	0.130	10	30		ACEERN
N#Cc1cncc(COC2COC2)c1	721582067	1169761395	/nfs/dbraw/zinc/76/13/95/1169761395.db2.gz	QBWCMCAETWGRGE-UHFFFAOYSA-N	0	0	190.202	0.869	10	30		ACEERN
C=C1CCC(CNC(=O)CON)CC1	724443269	1169767446	/nfs/dbraw/zinc/76/74/46/1169767446.db2.gz	NSXCNZLMPHECCH-UHFFFAOYSA-N	0	0	198.266	0.739	10	30		ACEERN
CC#CC(=O)N1C2CCC1(CO)CC2	723047025	1169767486	/nfs/dbraw/zinc/76/74/86/1169767486.db2.gz	CSAYMOMPCRZWCM-UHFFFAOYSA-N	0	0	193.246	0.526	10	30		ACEERN
C#CCCNC(=O)c1nn(C)cc1C	723448419	1169768480	/nfs/dbraw/zinc/76/84/80/1169768480.db2.gz	WCBWNIFXZQNEOZ-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
C#CCNC(=O)c1nn(C)cc1C	723423784	1169768503	/nfs/dbraw/zinc/76/85/03/1169768503.db2.gz	SYYSRAVHXCSBBA-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C#C[C@H](C)NCc1nn(C)cc1C	723511820	1169768592	/nfs/dbraw/zinc/76/85/92/1169768592.db2.gz	BQJDBZFFDYLSPM-VIFPVBQESA-N	0	0	177.251	0.840	10	30		ACEERN
C=CCOC(=O)N[C@@H](CC)C(N)=O	723894342	1169769527	/nfs/dbraw/zinc/76/95/27/1169769527.db2.gz	XOAJQQVTBPTKIS-LURJTMIESA-N	0	0	186.211	0.163	10	30		ACEERN
C#C[C@@H](C)NCc1nn(C)cc1C	723511819	1169770132	/nfs/dbraw/zinc/77/01/32/1169770132.db2.gz	BQJDBZFFDYLSPM-SECBINFHSA-N	0	0	177.251	0.840	10	30		ACEERN
C=CCNCc1nc(CO)cs1	723169882	1169770303	/nfs/dbraw/zinc/77/03/03/1169770303.db2.gz	FAYHVKWMIMHQPY-UHFFFAOYSA-N	0	0	184.264	0.911	10	30		ACEERN
C#C[C@H](C)NC(=O)c1nn(C)cc1C	723447621	1169770840	/nfs/dbraw/zinc/77/08/40/1169770840.db2.gz	LPBJITMIERWJNN-QMMMGPOBSA-N	0	0	191.234	0.480	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1nn(C)cc1C	723447620	1169771009	/nfs/dbraw/zinc/77/10/09/1169771009.db2.gz	LPBJITMIERWJNN-MRVPVSSYSA-N	0	0	191.234	0.480	10	30		ACEERN
C#CCNC(=O)c1cc(Cl)ncn1	723330563	1169771023	/nfs/dbraw/zinc/77/10/23/1169771023.db2.gz	NOZDVIHMYDDHFG-UHFFFAOYSA-N	0	0	195.609	0.493	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cc(N)nn1C	725177930	1169773383	/nfs/dbraw/zinc/77/33/83/1169773383.db2.gz	LLBZOUMDMFZYPW-LURJTMIESA-N	0	0	194.238	0.307	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(N)nn1C	725177931	1169774098	/nfs/dbraw/zinc/77/40/98/1169774098.db2.gz	LLBZOUMDMFZYPW-ZCFIWIBFSA-N	0	0	194.238	0.307	10	30		ACEERN
C=CCN(C)C(=O)c1cc(N)n(C)n1	725185721	1169774541	/nfs/dbraw/zinc/77/45/41/1169774541.db2.gz	RIGWSVRBPIOOOA-UHFFFAOYSA-N	0	0	194.238	0.260	10	30		ACEERN
C#CCCNC(=O)C(C)(C)NC(C)=O	733246937	1169775664	/nfs/dbraw/zinc/77/56/64/1169775664.db2.gz	UOYDDRWEQIOERC-UHFFFAOYSA-N	0	0	196.250	0.041	10	30		ACEERN
C#CCCNC(=O)c1ccc(C#C)nc1	733247316	1169775717	/nfs/dbraw/zinc/77/57/17/1169775717.db2.gz	OLRQXKONUYSOQB-UHFFFAOYSA-N	0	0	198.225	0.816	10	30		ACEERN
C#CCCNC(=O)Cn1cc(C)cn1	733247407	1169775740	/nfs/dbraw/zinc/77/57/40/1169775740.db2.gz	HTPXJCRLYWSJRV-UHFFFAOYSA-N	0	0	191.234	0.331	10	30		ACEERN
C#CCCNC(=O)CCOCCOC	733247591	1169775784	/nfs/dbraw/zinc/77/57/84/1169775784.db2.gz	UJGIKUKNEFARMQ-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)OCC1CC1	733247588	1169775839	/nfs/dbraw/zinc/77/58/39/1169775839.db2.gz	UGIFHBNKLLYTIQ-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@H](C)OCC1CC1	733247589	1169775885	/nfs/dbraw/zinc/77/58/85/1169775885.db2.gz	UGIFHBNKLLYTIQ-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)Nc1nnc2n1CCCC2	781035887	1169777248	/nfs/dbraw/zinc/77/72/48/1169777248.db2.gz	HESCCGNAMUQCEH-UHFFFAOYSA-N	0	0	190.206	0.186	10	30		ACEERN
C#CCN(CC#C)C(=O)OCCF	859044979	1169780606	/nfs/dbraw/zinc/78/06/06/1169780606.db2.gz	IPAHLUIJGKVKKS-UHFFFAOYSA-N	0	0	183.182	0.661	10	30		ACEERN
C=CCCN(C)CN1CCOC1=O	902231902	1169781766	/nfs/dbraw/zinc/78/17/66/1169781766.db2.gz	AGMYVEBMBHUWAJ-UHFFFAOYSA-N	0	0	184.239	0.904	10	30		ACEERN
C#CCON=Cc1nc(CO)cs1	905470766	1169782819	/nfs/dbraw/zinc/78/28/19/1169782819.db2.gz	FFKPAAIRNJYEMD-UHFFFAOYSA-N	0	0	196.231	0.619	10	30		ACEERN
C=CCNN=Cc1cnn(CCF)c1	905466501	1169782825	/nfs/dbraw/zinc/78/28/25/1169782825.db2.gz	LNZSBZBTFIEBNA-UHFFFAOYSA-N	0	0	196.229	0.962	10	30		ACEERN
C=CCNN=Cc1nc(CO)cs1	905466478	1169782855	/nfs/dbraw/zinc/78/28/55/1169782855.db2.gz	LJRANSZTDVLMIF-UHFFFAOYSA-N	0	0	197.263	0.745	10	30		ACEERN
C#CCON=Cc1cnn(CCF)c1	905470622	1169782907	/nfs/dbraw/zinc/78/29/07/1169782907.db2.gz	USZNFFFIDPMOFQ-UHFFFAOYSA-N	0	0	195.197	0.836	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCc1ccc[nH]1	1137018153	1169787658	/nfs/dbraw/zinc/78/76/58/1169787658.db2.gz	INTQLBLCSBHAGO-VXNVDRBHSA-N	0	0	189.218	0.791	10	30		ACEERN
CC(C)(C)C#CC(=O)NCCC(N)=O	1136874080	1169789089	/nfs/dbraw/zinc/78/90/89/1169789089.db2.gz	FMRBWUKNJCLKHA-UHFFFAOYSA-N	0	0	196.250	0.028	10	30		ACEERN
O=C(C#CC1CC1)NCC1(O)CCC1	1136880006	1169789189	/nfs/dbraw/zinc/78/91/89/1169789189.db2.gz	CIFUANPPTYRQHM-UHFFFAOYSA-N	0	0	193.246	0.431	10	30		ACEERN
C#CCNc1nccnc1C(=O)OC	1155647927	1169793145	/nfs/dbraw/zinc/79/31/45/1169793145.db2.gz	LZZAXOTUOUZVGQ-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
C#CCNc1nccc(C(=O)OC)n1	1155647658	1169793832	/nfs/dbraw/zinc/79/38/32/1169793832.db2.gz	BBRBABJEPYBBNP-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
Cc1nc(N2CC(=O)C2)ccc1C#N	1166732475	1169797065	/nfs/dbraw/zinc/79/70/65/1169797065.db2.gz	AFXMKYBMIMBOCH-UHFFFAOYSA-N	0	0	187.202	0.651	10	30		ACEERN
Cc1ccc(C#N)c(N2CC(=O)C2)n1	1166733685	1169797562	/nfs/dbraw/zinc/79/75/62/1169797562.db2.gz	DMUHZBNJPWSAEX-UHFFFAOYSA-N	0	0	187.202	0.651	10	30		ACEERN
Cc1ncc(C#N)c(N2CC(=O)C2)n1	1166733588	1169797916	/nfs/dbraw/zinc/79/79/16/1169797916.db2.gz	RITFTUPTPLISNK-UHFFFAOYSA-N	0	0	188.190	0.046	10	30		ACEERN
N#Cc1ccc(N2CC(=O)C2)nc1	1166733616	1169798104	/nfs/dbraw/zinc/79/81/04/1169798104.db2.gz	BKKCKRNIUSRORG-UHFFFAOYSA-N	0	0	173.175	0.342	10	30		ACEERN
N#CNc1cc(C#N)ncn1	1168624931	1169799108	/nfs/dbraw/zinc/79/91/08/1169799108.db2.gz	AEPWYVFBJCCIEH-UHFFFAOYSA-N	0	0	145.125	0.241	10	30		ACEERN
N#CNc1cc(C#N)ccn1	1168625279	1169800700	/nfs/dbraw/zinc/80/07/00/1169800700.db2.gz	IPXXYWUKSMMGOW-UHFFFAOYSA-N	0	0	144.137	0.846	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@](C)(O)C1	1179756406	1169813591	/nfs/dbraw/zinc/81/35/91/1169813591.db2.gz	QATSZANVSFDUIR-OTSSQURYSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCN(C)c1cnc(C#N)c(C#N)n1	1186372982	1169814780	/nfs/dbraw/zinc/81/47/80/1169814780.db2.gz	JPEQRUXCXGYVTC-UHFFFAOYSA-N	0	0	197.201	0.289	10	30		ACEERN
C#CCCCNC(=O)N1CC(=C)C1	1248474128	1169840381	/nfs/dbraw/zinc/84/03/81/1169840381.db2.gz	XAVFCIFNTXWKCG-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
COCC#Cc1nnc(C2CC2)o1	1254096922	1169856610	/nfs/dbraw/zinc/85/66/10/1169856610.db2.gz	DDOKFDHJZGKQKZ-UHFFFAOYSA-N	0	0	178.191	0.945	10	30		ACEERN
CC[C@@H](CC#N)N1C[C@H](O)C[C@@H]1CO	1255156041	1169909273	/nfs/dbraw/zinc/90/92/73/1169909273.db2.gz	DQNGTZNEMMQNGS-IVZWLZJFSA-N	0	0	198.266	0.106	10	30		ACEERN
CC[C@H](CC#N)N1CC(=O)NC[C@H]1C	1255174885	1169911799	/nfs/dbraw/zinc/91/17/99/1169911799.db2.gz	JXOOJYCQUQUEQO-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](CC#N)N1CC(=O)NC[C@H]1C	1255174878	1169912328	/nfs/dbraw/zinc/91/23/28/1169912328.db2.gz	JXOOJYCQUQUEQO-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)[C@@H](C)O)C1	1255573586	1169952282	/nfs/dbraw/zinc/95/22/82/1169952282.db2.gz	JUKHXMXFGQWAKW-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)[C@@H](C)O)C1	1255573588	1169954085	/nfs/dbraw/zinc/95/40/85/1169954085.db2.gz	JUKHXMXFGQWAKW-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CCN(C)C(=O)c1ccc[n+]([O-])c1	1255688884	1169958247	/nfs/dbraw/zinc/95/82/47/1169958247.db2.gz	FBPPBSRPBGNIKL-UHFFFAOYSA-N	0	0	190.202	0.025	10	30		ACEERN
N#CCC1(O)CN(Cc2ccoc2)C1	1255649979	1169958704	/nfs/dbraw/zinc/95/87/04/1169958704.db2.gz	VKCPRVJREWAVFS-UHFFFAOYSA-N	0	0	192.218	0.740	10	30		ACEERN
C#CCN(C)C(=O)C[C@H]1COC(=O)C1	1255688690	1169959284	/nfs/dbraw/zinc/95/92/84/1169959284.db2.gz	DMPFSCJBAHGJGH-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
C#CCN(C)C(=O)C[C@@H]1COC(=O)C1	1255688702	1169959681	/nfs/dbraw/zinc/95/96/81/1169959681.db2.gz	DMPFSCJBAHGJGH-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
CN(CCCCO)C(=O)NCCC#N	1256124102	1169960856	/nfs/dbraw/zinc/96/08/56/1169960856.db2.gz	UCXKDTNWHQVOFP-UHFFFAOYSA-N	0	0	199.254	0.314	10	30		ACEERN
Cc1ccncc1C=Nn1cnnc1	1256370700	1169968898	/nfs/dbraw/zinc/96/88/98/1169968898.db2.gz	SQJMETJZSYOFGC-UHFFFAOYSA-N	0	0	187.206	0.864	10	30		ACEERN
COC(=O)[C@]1(C(F)(F)F)CO1	143393450	566266356	/nfs/dbraw/zinc/26/63/56/566266356.db2.gz	CXHURGRQKSLHKC-BYPYZUCNSA-N	0	0	170.086	0.491	10	30		ACEERN
C#Cc1nc2cncnc2[nH]1	143355817	566266645	/nfs/dbraw/zinc/26/66/45/566266645.db2.gz	RSWZHYIFNLTFKD-UHFFFAOYSA-N	0	0	144.137	0.334	10	30		ACEERN
C#Cc1c[nH]nc1C	143201035	566267503	/nfs/dbraw/zinc/26/75/03/566267503.db2.gz	UNPMLONHWCNDEB-UHFFFAOYSA-N	0	0	106.128	0.699	10	30		ACEERN
COC(=O)[C@@]1(C(F)(F)F)CO1	143393020	566267903	/nfs/dbraw/zinc/26/79/03/566267903.db2.gz	CXHURGRQKSLHKC-SCSAIBSYSA-N	0	0	170.086	0.491	10	30		ACEERN
C[C@@H](C#N)n1cccc(N)c1=O	218183730	566279792	/nfs/dbraw/zinc/27/97/92/566279792.db2.gz	JRIJTTWUKAZEOL-LURJTMIESA-N	0	0	163.180	0.515	10	30		ACEERN
C[C@H](C#N)n1cccc(N)c1=O	218183809	566279855	/nfs/dbraw/zinc/27/98/55/566279855.db2.gz	JRIJTTWUKAZEOL-ZCFIWIBFSA-N	0	0	163.180	0.515	10	30		ACEERN
C=CCNC(=O)NCCCCCO	244147871	566284590	/nfs/dbraw/zinc/28/45/90/566284590.db2.gz	UTCJUWURGFDRNF-UHFFFAOYSA-N	0	0	186.255	0.634	10	30		ACEERN
COCc1ncc(CC#N)o1	261188611	566291213	/nfs/dbraw/zinc/29/12/13/566291213.db2.gz	IWRJBBZWQQYICP-UHFFFAOYSA-N	0	0	152.153	0.887	10	30		ACEERN
CC#CCCN1C(=O)N[C@H](CF)C1=O	348979534	566303341	/nfs/dbraw/zinc/30/33/41/566303341.db2.gz	DXLZJDJOFYDVSC-SSDOTTSWSA-N	0	0	198.197	0.290	10	30		ACEERN
CC#CCCN1C(=O)CN(CC)C1=O	349154162	566303473	/nfs/dbraw/zinc/30/34/73/566303473.db2.gz	BQSTUKRXZDNYEO-UHFFFAOYSA-N	0	0	194.234	0.684	10	30		ACEERN
CC#CCCN1C(=O)N[C@@H](CF)C1=O	348979535	566304267	/nfs/dbraw/zinc/30/42/67/566304267.db2.gz	DXLZJDJOFYDVSC-ZETCQYMHSA-N	0	0	198.197	0.290	10	30		ACEERN
CCOC(=O)C#Cc1nccc(C)n1	585143991	566308137	/nfs/dbraw/zinc/30/81/37/566308137.db2.gz	XNKJKXXYAXZFNF-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
COC(=O)C#Cc1cc(N)ccn1	585143992	566308158	/nfs/dbraw/zinc/30/81/58/566308158.db2.gz	XTOHFCDXPBBENN-UHFFFAOYSA-N	0	0	176.175	0.188	10	30		ACEERN
COC(=O)C#Cc1nccc(OC)n1	585143985	566308198	/nfs/dbraw/zinc/30/81/98/566308198.db2.gz	WXPKAXJQBKHKRU-UHFFFAOYSA-N	0	0	192.174	0.010	10	30		ACEERN
C[C@@H](CC1CC1)N1CCNC[C@@H]1C#N	1258466317	1170072795	/nfs/dbraw/zinc/07/27/95/1170072795.db2.gz	VOLPTHDFEFFQGU-ONGXEEELSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@H](CC1CC1)N1CCNC[C@H]1C#N	1258466316	1170073463	/nfs/dbraw/zinc/07/34/63/1170073463.db2.gz	VOLPTHDFEFFQGU-MWLCHTKSSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@@H](CC1CC1)N1CCNC[C@H]1C#N	1258466314	1170075114	/nfs/dbraw/zinc/07/51/14/1170075114.db2.gz	VOLPTHDFEFFQGU-GXSJLCMTSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@H](CC1CC1)N1CCNC[C@@H]1C#N	1258466315	1170075563	/nfs/dbraw/zinc/07/55/63/1170075563.db2.gz	VOLPTHDFEFFQGU-KOLCDFICSA-N	0	0	193.294	0.972	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1C[C@H]1F	1259933694	1170107897	/nfs/dbraw/zinc/10/78/97/1170107897.db2.gz	QHUGTWHRAQCWEI-PHDIDXHHSA-N	0	0	179.216	0.202	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1CC1(F)F	1259931835	1170108172	/nfs/dbraw/zinc/10/81/72/1170108172.db2.gz	FFFVIFUBDAOFBM-RXMQYKEDSA-N	0	0	197.206	0.499	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1CC1(F)F	1259931836	1170108265	/nfs/dbraw/zinc/10/82/65/1170108265.db2.gz	FFFVIFUBDAOFBM-YFKPBYRVSA-N	0	0	197.206	0.499	10	30		ACEERN
C#Cc1ccccc1NS(N)(=O)=O	1260080461	1170110365	/nfs/dbraw/zinc/11/03/65/1170110365.db2.gz	HVVVYMGGGNXHST-UHFFFAOYSA-N	0	0	196.231	0.283	10	30		ACEERN
C#Cc1ccc(NS(N)(=O)=O)cc1	1260080601	1170110793	/nfs/dbraw/zinc/11/07/93/1170110793.db2.gz	KWBQRYVJCXTWQH-UHFFFAOYSA-N	0	0	196.231	0.283	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)NC1CC1	1261366629	1170112567	/nfs/dbraw/zinc/11/25/67/1170112567.db2.gz	AEYCFFWLJPPNDZ-VIFPVBQESA-N	0	0	194.234	0.192	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)NC1CC1	1261366628	1170112826	/nfs/dbraw/zinc/11/28/26/1170112826.db2.gz	AEYCFFWLJPPNDZ-SECBINFHSA-N	0	0	194.234	0.192	10	30		ACEERN
C#CCONC(=O)c1cnnc(C)c1	1261213295	1170113042	/nfs/dbraw/zinc/11/30/42/1170113042.db2.gz	DXFBQHLDYWCBBG-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
N#CCCCCC(=O)NOCCO	1261549433	1170114293	/nfs/dbraw/zinc/11/42/93/1170114293.db2.gz	UGEQKDKCLDCASY-UHFFFAOYSA-N	0	0	186.211	0.110	10	30		ACEERN
COCC#CCN1CC[C@]12CCOC2	1261386351	1170114925	/nfs/dbraw/zinc/11/49/25/1170114925.db2.gz	UBPKLGWAHUQDKR-LLVKDONJSA-N	0	0	195.262	0.501	10	30		ACEERN
N#CCCCCC(=O)NO	1261552222	1170115777	/nfs/dbraw/zinc/11/57/77/1170115777.db2.gz	KGDQNLBTRNRSDY-UHFFFAOYSA-N	0	0	142.158	0.576	10	30		ACEERN
COCC#CCN1CC[C@@]12CCOC2	1261386352	1170115872	/nfs/dbraw/zinc/11/58/72/1170115872.db2.gz	UBPKLGWAHUQDKR-NSHDSACASA-N	0	0	195.262	0.501	10	30		ACEERN
CCN(Cc1nc[nH]n1)[C@H](C)C#N	1261642801	1170117024	/nfs/dbraw/zinc/11/70/24/1170117024.db2.gz	VLIVFLVMOJKDEQ-SSDOTTSWSA-N	0	0	179.227	0.539	10	30		ACEERN
CCN(Cc1nc[nH]n1)[C@@H](C)C#N	1261642802	1170117609	/nfs/dbraw/zinc/11/76/09/1170117609.db2.gz	VLIVFLVMOJKDEQ-ZETCQYMHSA-N	0	0	179.227	0.539	10	30		ACEERN
C#CCOC(=O)C(C)(C)n1cccn1	1261593585	1170117742	/nfs/dbraw/zinc/11/77/42/1170117742.db2.gz	ODQUFAQNSMOVDO-UHFFFAOYSA-N	0	0	192.218	0.795	10	30		ACEERN
Cc1cncn1CC(=O)NCCC#N	1261816160	1170120393	/nfs/dbraw/zinc/12/03/93/1170120393.db2.gz	AUOOYBQRTCNUOF-UHFFFAOYSA-N	0	0	192.222	0.221	10	30		ACEERN
CNC(=O)[C@@]1(C#N)CCCOC1	1261847381	1170120846	/nfs/dbraw/zinc/12/08/46/1170120846.db2.gz	UOOYXHPOGJNSAV-MRVPVSSYSA-N	0	0	168.196	0.053	10	30		ACEERN
CNC(=O)[C@]1(C#N)CCCOC1	1261847382	1170120865	/nfs/dbraw/zinc/12/08/65/1170120865.db2.gz	UOOYXHPOGJNSAV-QMMMGPOBSA-N	0	0	168.196	0.053	10	30		ACEERN
C=CCCC(=O)OCCn1cnnn1	1262055903	1170123933	/nfs/dbraw/zinc/12/39/33/1170123933.db2.gz	YDJDXYDLSWTPSN-UHFFFAOYSA-N	0	0	196.210	0.183	10	30		ACEERN
C=CCN(C)c1nnnn1CCC	1262156096	1170124745	/nfs/dbraw/zinc/12/47/45/1170124745.db2.gz	FYXMJRGTDLRNHV-UHFFFAOYSA-N	0	0	181.243	0.705	10	30		ACEERN
CC(C)(C#N)c1nc(C2(N)CC2)no1	1262167770	1170125456	/nfs/dbraw/zinc/12/54/56/1170125456.db2.gz	ZUNOJLHPVBTWNP-UHFFFAOYSA-N	0	0	192.222	0.819	10	30		ACEERN
Cc1c(C(=O)NO)cnn1CCC#N	1262113090	1170125911	/nfs/dbraw/zinc/12/59/11/1170125911.db2.gz	BILXGOFCLBIOAJ-UHFFFAOYSA-N	0	0	194.194	0.224	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@H]1c1c[nH]cn1	1262107001	1170126015	/nfs/dbraw/zinc/12/60/15/1170126015.db2.gz	XZYFYAKRBIGJCV-RNFRBKRXSA-N	0	0	190.206	0.153	10	30		ACEERN
C=CC[S@](=O)Cc1cnnn1C	1262166570	1170126435	/nfs/dbraw/zinc/12/64/35/1170126435.db2.gz	HVYHMDOHMMARDC-LBPRGKRZSA-N	0	0	185.252	0.250	10	30		ACEERN
C=CC[S@@](=O)Cc1cnnn1C	1262166569	1170126716	/nfs/dbraw/zinc/12/67/16/1170126716.db2.gz	HVYHMDOHMMARDC-GFCCVEGCSA-N	0	0	185.252	0.250	10	30		ACEERN
C#CCC1(NCc2nc[nH]n2)CCC1	1262321217	1170127758	/nfs/dbraw/zinc/12/77/58/1170127758.db2.gz	FXRPOCFWYSQURH-UHFFFAOYSA-N	0	0	190.250	0.840	10	30		ACEERN
C=CCN(C)[C@@H]1CCN(OC)C1=O	1262264054	1170127816	/nfs/dbraw/zinc/12/78/16/1170127816.db2.gz	IKNLGQFSIBKYQQ-MRVPVSSYSA-N	0	0	184.239	0.267	10	30		ACEERN
CC(C)n1nnnc1N(C)CC#N	1262209929	1170128711	/nfs/dbraw/zinc/12/87/11/1170128711.db2.gz	GKBGKHSNVMAVHQ-UHFFFAOYSA-N	0	0	180.215	0.214	10	30		ACEERN
CN(CC#N)c1nnnn1C1CCC1	1262217430	1170129038	/nfs/dbraw/zinc/12/90/38/1170129038.db2.gz	CWABVNSPPAKDFZ-UHFFFAOYSA-N	0	0	192.226	0.358	10	30		ACEERN
C=CCN(C)[C@H]1CCN(OC)C1=O	1262264055	1170129117	/nfs/dbraw/zinc/12/91/17/1170129117.db2.gz	IKNLGQFSIBKYQQ-QMMMGPOBSA-N	0	0	184.239	0.267	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ccnn1C	1262379503	1170130004	/nfs/dbraw/zinc/13/00/04/1170130004.db2.gz	CECAJAAYWOIANW-SSDOTTSWSA-N	0	0	177.207	0.231	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)C#CCOC	1262349842	1170130326	/nfs/dbraw/zinc/13/03/26/1170130326.db2.gz	BJJPFUCVAHQKRR-JTQLQIEISA-N	0	0	193.246	0.813	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@@H]1CC[C@H]1OC	1262348889	1170130694	/nfs/dbraw/zinc/13/06/94/1170130694.db2.gz	XMPSSBYSOWKICZ-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@@H]1CC[C@@H]1OC	1262348886	1170130716	/nfs/dbraw/zinc/13/07/16/1170130716.db2.gz	XMPSSBYSOWKICZ-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CC(=O)Nc1n[nH]c(CC)c1C	1262371269	1170130790	/nfs/dbraw/zinc/13/07/90/1170130790.db2.gz	GEKDBAWONQVJBJ-UHFFFAOYSA-N	0	0	177.207	0.852	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@H]1CC[C@@H]1OC	1262348888	1170130926	/nfs/dbraw/zinc/13/09/26/1170130926.db2.gz	XMPSSBYSOWKICZ-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC(C)(C)NC(=O)CCNC(N)=O	1262351138	1170131110	/nfs/dbraw/zinc/13/11/10/1170131110.db2.gz	RYFCKEBWCRRREU-UHFFFAOYSA-N	0	0	199.254	0.126	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ccnn1C	1262379504	1170131153	/nfs/dbraw/zinc/13/11/53/1170131153.db2.gz	CECAJAAYWOIANW-ZETCQYMHSA-N	0	0	177.207	0.231	10	30		ACEERN
C#CCN(C)c1nnnn1[C@@H]1C[C@H]1C	1262446213	1170131256	/nfs/dbraw/zinc/13/12/56/1170131256.db2.gz	RBMNIDCJGMYIHT-HTQZYQBOSA-N	0	0	191.238	0.323	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)C#CCOC	1262349843	1170131296	/nfs/dbraw/zinc/13/12/96/1170131296.db2.gz	BJJPFUCVAHQKRR-SNVBAGLBSA-N	0	0	193.246	0.813	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@H]1CC[C@H]1OC	1262348887	1170131304	/nfs/dbraw/zinc/13/13/04/1170131304.db2.gz	XMPSSBYSOWKICZ-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)C=C)C1	1262555669	1170132531	/nfs/dbraw/zinc/13/25/31/1170132531.db2.gz	CRFSTMPFWJKXCL-VIFPVBQESA-N	0	0	181.235	0.976	10	30		ACEERN
C=C(CC)CNC(=O)N[C@H]1CNOC1	1262583455	1170133184	/nfs/dbraw/zinc/13/31/84/1170133184.db2.gz	YKUHCBWQMMZBQT-QMMMGPOBSA-N	0	0	199.254	0.155	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)C=C)C1	1262555668	1170133329	/nfs/dbraw/zinc/13/33/29/1170133329.db2.gz	CRFSTMPFWJKXCL-SECBINFHSA-N	0	0	181.235	0.976	10	30		ACEERN
CC#CCNC(=O)[C@H](F)CC	1262616077	1170135130	/nfs/dbraw/zinc/13/51/30/1170135130.db2.gz	FIZMMUUMGOVUFL-SSDOTTSWSA-N	0	0	157.188	0.874	10	30		ACEERN
CC#CC(=O)N1CCCSC1	1262643214	1170135289	/nfs/dbraw/zinc/13/52/89/1170135289.db2.gz	HMEHLLNJNFKBOA-UHFFFAOYSA-N	0	0	169.249	0.933	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1nc(CC)co1	1262637867	1170135561	/nfs/dbraw/zinc/13/55/61/1170135561.db2.gz	HFZYXLJOKXTRBO-ZETCQYMHSA-N	0	0	196.206	0.722	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1nc(CC)co1	1262637866	1170135848	/nfs/dbraw/zinc/13/58/48/1170135848.db2.gz	HFZYXLJOKXTRBO-SSDOTTSWSA-N	0	0	196.206	0.722	10	30		ACEERN
CC#CCNC(=O)[C@@H](F)CC	1262616078	1170135919	/nfs/dbraw/zinc/13/59/19/1170135919.db2.gz	FIZMMUUMGOVUFL-ZETCQYMHSA-N	0	0	157.188	0.874	10	30		ACEERN
C=C[C@@H](C)Nc1c[nH]c(=O)[nH]c1=O	1262686726	1170136441	/nfs/dbraw/zinc/13/64/41/1170136441.db2.gz	SUUAIUXVYAMPHR-RXMQYKEDSA-N	0	0	181.195	0.874	10	30		ACEERN
C=C[C@H](C)Nc1c[nH]c(=O)[nH]c1=O	1262686727	1170137153	/nfs/dbraw/zinc/13/71/53/1170137153.db2.gz	SUUAIUXVYAMPHR-YFKPBYRVSA-N	0	0	181.195	0.874	10	30		ACEERN
C#CCCCNc1c[nH]c(=O)[nH]c1=O	1262685266	1170137318	/nfs/dbraw/zinc/13/73/18/1170137318.db2.gz	VZLHIVYHYYIDOY-UHFFFAOYSA-N	0	0	193.206	0.713	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1F	1262800971	1170137923	/nfs/dbraw/zinc/13/79/23/1170137923.db2.gz	DWIJGTFLWONWIB-VGMNWLOBSA-N	0	0	197.209	0.205	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1F	1262800968	1170138045	/nfs/dbraw/zinc/13/80/45/1170138045.db2.gz	DWIJGTFLWONWIB-HLTSFMKQSA-N	0	0	197.209	0.205	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1F	1262800970	1170138050	/nfs/dbraw/zinc/13/80/50/1170138050.db2.gz	DWIJGTFLWONWIB-IWSPIJDZSA-N	0	0	197.209	0.205	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]1F	1262800969	1170138912	/nfs/dbraw/zinc/13/89/12/1170138912.db2.gz	DWIJGTFLWONWIB-HRDYMLBCSA-N	0	0	197.209	0.205	10	30		ACEERN
C=CC(C)(C)CC(=O)N[C@@H]1CNOC1	1263217802	1170140187	/nfs/dbraw/zinc/14/01/87/1170140187.db2.gz	CQQRHYOSZGOBAX-MRVPVSSYSA-N	0	0	198.266	0.608	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H]1F	1263334362	1170142504	/nfs/dbraw/zinc/14/25/04/1170142504.db2.gz	GCFXASQGJBXTGG-RITPCOANSA-N	0	0	142.129	0.521	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@@H]1F	1263334363	1170142703	/nfs/dbraw/zinc/14/27/03/1170142703.db2.gz	GCFXASQGJBXTGG-WDSKDSINSA-N	0	0	142.129	0.521	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@@H]1COC(=O)N1	1263385903	1170142821	/nfs/dbraw/zinc/14/28/21/1170142821.db2.gz	DXFRIGFYFFRPMB-BQBZGAKWSA-N	0	0	197.190	0.050	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@@H]1COC(=O)N1	1263385904	1170143228	/nfs/dbraw/zinc/14/32/28/1170143228.db2.gz	DXFRIGFYFFRPMB-RQJHMYQMSA-N	0	0	197.190	0.050	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@H]1F	1263334360	1170143612	/nfs/dbraw/zinc/14/36/12/1170143612.db2.gz	GCFXASQGJBXTGG-NTSWFWBYSA-N	0	0	142.129	0.521	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H]1F	1263334361	1170143906	/nfs/dbraw/zinc/14/39/06/1170143906.db2.gz	GCFXASQGJBXTGG-PHDIDXHHSA-N	0	0	142.129	0.521	10	30		ACEERN
C=C[C@H](CC)OC(=O)Cn1ncnn1	1263436748	1170145340	/nfs/dbraw/zinc/14/53/40/1170145340.db2.gz	CUTLKRWVNWXRBH-SSDOTTSWSA-N	0	0	196.210	0.181	10	30		ACEERN
C=C[C@@H](CC)OC(=O)Cn1ncnn1	1263436749	1170146132	/nfs/dbraw/zinc/14/61/32/1170146132.db2.gz	CUTLKRWVNWXRBH-ZETCQYMHSA-N	0	0	196.210	0.181	10	30		ACEERN
C=C(CC)C(=O)NCCOC	1263696310	1170146861	/nfs/dbraw/zinc/14/68/61/1170146861.db2.gz	DASNJMKODMCZBC-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=C(CC(C)C)C(=O)NCC(=O)NC	1263701492	1170147337	/nfs/dbraw/zinc/14/73/37/1170147337.db2.gz	FXZLNKHEKABUQS-UHFFFAOYSA-N	0	0	198.266	0.451	10	30		ACEERN
CC(C)NC(=O)[C@@H]1C[C@@H]1C#N	1264061333	1170148438	/nfs/dbraw/zinc/14/84/38/1170148438.db2.gz	IZHFDIHRSGKWHV-RNFRBKRXSA-N	0	0	152.197	0.671	10	30		ACEERN
CC(=O)NC[C@@H](NCC#N)C1CC1	1265343999	1170148545	/nfs/dbraw/zinc/14/85/45/1170148545.db2.gz	QPMPOJHAEYVNQV-SECBINFHSA-N	0	0	181.239	0.014	10	30		ACEERN
CCNC(=O)[C@@H]1C[C@@H]1C#N	1264354629	1170148822	/nfs/dbraw/zinc/14/88/22/1170148822.db2.gz	GRAIDXMFFHHJGT-PHDIDXHHSA-N	0	0	138.170	0.282	10	30		ACEERN
CC(=O)N1CCCC[C@H]1CNCC#N	1265660235	1170148951	/nfs/dbraw/zinc/14/89/51/1170148951.db2.gz	QYYZRPXSVSOEAR-JTQLQIEISA-N	0	0	195.266	0.501	10	30		ACEERN
CC(=O)NC[C@H](NCC#N)C1CC1	1265344008	1170149084	/nfs/dbraw/zinc/14/90/84/1170149084.db2.gz	QPMPOJHAEYVNQV-VIFPVBQESA-N	0	0	181.239	0.014	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@@H]1C#N	1264809414	1170149105	/nfs/dbraw/zinc/14/91/05/1170149105.db2.gz	DMJSJAABLDJUHD-HTQZYQBOSA-N	0	0	177.207	0.518	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)OCC#C	1265137286	1170149605	/nfs/dbraw/zinc/14/96/05/1170149605.db2.gz	XXMCRKUEVFQZDO-SECBINFHSA-N	0	0	179.219	0.164	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1CCOC1	1264008972	1170149743	/nfs/dbraw/zinc/14/97/43/1170149743.db2.gz	GJEQQZFUIFXWGD-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
C#CCCNC(=O)[C@H](C)OCC#C	1265137287	1170149747	/nfs/dbraw/zinc/14/97/47/1170149747.db2.gz	XXMCRKUEVFQZDO-VIFPVBQESA-N	0	0	179.219	0.164	10	30		ACEERN
CC(=O)N1CCCC[C@@H]1CNCC#N	1265660236	1170150080	/nfs/dbraw/zinc/15/00/80/1170150080.db2.gz	QYYZRPXSVSOEAR-SNVBAGLBSA-N	0	0	195.266	0.501	10	30		ACEERN
CCC(=O)NCC1CC(NCC#N)C1	1264208987	1170150131	/nfs/dbraw/zinc/15/01/31/1170150131.db2.gz	AEUUNFYGKXAKLK-UHFFFAOYSA-N	0	0	195.266	0.404	10	30		ACEERN
CCC(=O)NC[C@@H]1CCN(CC#N)C1	1267284167	1170150695	/nfs/dbraw/zinc/15/06/95/1170150695.db2.gz	ZARQEPOPTYBBAU-VIFPVBQESA-N	0	0	195.266	0.358	10	30		ACEERN
CCCC(=O)N[C@H]1CCN(CC#N)C1	1267717900	1170150952	/nfs/dbraw/zinc/15/09/52/1170150952.db2.gz	PIFBKVGLRPXWHI-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
N#CCN1CC(NC(=O)CCCF)C1	1268436609	1170150981	/nfs/dbraw/zinc/15/09/81/1170150981.db2.gz	BEPJZQFEPMQXKQ-UHFFFAOYSA-N	0	0	199.229	0.060	10	30		ACEERN
CC(C)CC(=O)NCCN(C)CC#N	1267183480	1170151052	/nfs/dbraw/zinc/15/10/52/1170151052.db2.gz	RHJJHJHQOZVEJH-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
C#CCN1CC(CNC(=O)CC)C1	1268495431	1170151290	/nfs/dbraw/zinc/15/12/90/1170151290.db2.gz	PUFYRRQUDGKIBD-UHFFFAOYSA-N	0	0	180.251	0.078	10	30		ACEERN
CC(C)C(=O)N(C)CCNCC#N	1266644483	1170151383	/nfs/dbraw/zinc/15/13/83/1170151383.db2.gz	JSDVAVJHEUBBON-UHFFFAOYSA-N	0	0	183.255	0.214	10	30		ACEERN
CCN(CC#N)CCNC(=O)C(C)C	1267236366	1170152157	/nfs/dbraw/zinc/15/21/57/1170152157.db2.gz	NERGCNWDPKHRQP-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
CC#CCN1CC(CNC(=O)CC)C1	1268495505	1170152252	/nfs/dbraw/zinc/15/22/52/1170152252.db2.gz	SIYZVTJIYFVURS-UHFFFAOYSA-N	0	0	194.278	0.468	10	30		ACEERN
CCC(=O)NC[C@H]1CCN(CC#N)C1	1267284166	1170152365	/nfs/dbraw/zinc/15/23/65/1170152365.db2.gz	ZARQEPOPTYBBAU-SECBINFHSA-N	0	0	195.266	0.358	10	30		ACEERN
C#CCN1CC(NC(=O)CCC=C)C1	1268258041	1170152871	/nfs/dbraw/zinc/15/28/71/1170152871.db2.gz	VJQLUDQCPDMZBH-UHFFFAOYSA-N	0	0	192.262	0.386	10	30		ACEERN
CCC(=O)N1CCC[C@@H]1CNCC#N	1267949140	1170152907	/nfs/dbraw/zinc/15/29/07/1170152907.db2.gz	IDBWTBJTDKMJGT-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
CC[C@@H](C)C(=O)NCCN(C)CC#N	1267186961	1170152952	/nfs/dbraw/zinc/15/29/52/1170152952.db2.gz	KZUSNUHZSQWKBR-SECBINFHSA-N	0	0	197.282	0.604	10	30		ACEERN
CC[C@H](F)C(=O)NC1CN(CC#N)C1	1267655834	1170152957	/nfs/dbraw/zinc/15/29/57/1170152957.db2.gz	YXXYQXIESHBLBG-QMMMGPOBSA-N	0	0	199.229	0.058	10	30		ACEERN
CC[C@@H](F)C(=O)NC1CN(CC#N)C1	1267655833	1170153008	/nfs/dbraw/zinc/15/30/08/1170153008.db2.gz	YXXYQXIESHBLBG-MRVPVSSYSA-N	0	0	199.229	0.058	10	30		ACEERN
CC[C@H](C)C(=O)NCCN(C)CC#N	1267186962	1170153014	/nfs/dbraw/zinc/15/30/14/1170153014.db2.gz	KZUSNUHZSQWKBR-VIFPVBQESA-N	0	0	197.282	0.604	10	30		ACEERN
CC(C)=CC(=O)NC1CN(CC#N)C1	1267635259	1170153102	/nfs/dbraw/zinc/15/31/02/1170153102.db2.gz	HVHWXBDDDGOPDB-UHFFFAOYSA-N	0	0	193.250	0.277	10	30		ACEERN
CC(C)=CC(=O)N(C)CCNCC#N	1266633940	1170153115	/nfs/dbraw/zinc/15/31/15/1170153115.db2.gz	APXWAXZDKSDGTE-UHFFFAOYSA-N	0	0	195.266	0.524	10	30		ACEERN
CN(CC#N)CCNC(=O)C1(C)CC1	1266276844	1170153281	/nfs/dbraw/zinc/15/32/81/1170153281.db2.gz	CWKAQXSQMXKEOA-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CC(C)C(=O)NCC1(NCC#N)CC1	1269374159	1170153710	/nfs/dbraw/zinc/15/37/10/1170153710.db2.gz	KBHMDHKRCHOMIU-UHFFFAOYSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@@H](CNCC#N)NC(=O)C1CC1	1268676946	1170153748	/nfs/dbraw/zinc/15/37/48/1170153748.db2.gz	HKNLHYGYIQJPRE-ZETCQYMHSA-N	0	0	181.239	0.014	10	30		ACEERN
C#Cc1ccc(C(=O)N(C)C#N)cn1	1269673840	1170153973	/nfs/dbraw/zinc/15/39/73/1170153973.db2.gz	NWGJUWHINNRHDO-UHFFFAOYSA-N	0	0	185.186	0.616	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H](C)C#N	1269180669	1170154055	/nfs/dbraw/zinc/15/40/55/1170154055.db2.gz	CUTDFBVAXDDIHL-JGVFFNPUSA-N	0	0	180.207	0.053	10	30		ACEERN
C[C@@H](CNCC#N)NC(=O)[C@@H]1C[C@H]1C	1268700813	1170154450	/nfs/dbraw/zinc/15/44/50/1170154450.db2.gz	VEIUNDZGLIYQGQ-HRDYMLBCSA-N	0	0	195.266	0.260	10	30		ACEERN
CC[C@@H](CNC(=O)C(C)C)NCC#N	1269371348	1170154597	/nfs/dbraw/zinc/15/45/97/1170154597.db2.gz	GMLRLOVJCXPDGM-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)CNCC#N	1268680983	1170154632	/nfs/dbraw/zinc/15/46/32/1170154632.db2.gz	BYQFTGJWEDHZRQ-VIFPVBQESA-N	0	0	195.266	0.570	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H](C)C#N	1269180673	1170154657	/nfs/dbraw/zinc/15/46/57/1170154657.db2.gz	CUTDFBVAXDDIHL-YUMQZZPRSA-N	0	0	180.207	0.053	10	30		ACEERN
Cc1cnn(C)c1C(=O)N[C@@H](C)C#N	1269183755	1170154697	/nfs/dbraw/zinc/15/46/97/1170154697.db2.gz	PKEPBCXEBDKIOM-ZETCQYMHSA-N	0	0	192.222	0.370	10	30		ACEERN
CC[C@H](CNC(=O)C(C)C)NCC#N	1269371347	1170154835	/nfs/dbraw/zinc/15/48/35/1170154835.db2.gz	GMLRLOVJCXPDGM-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
CCCC(=O)NC[C@H]1CCN1CC#N	1269189605	1170154841	/nfs/dbraw/zinc/15/48/41/1170154841.db2.gz	WECCSZJYKIEHIL-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
CCCC(=O)NC[C@@H]1CCN1CC#N	1269189606	1170154845	/nfs/dbraw/zinc/15/48/45/1170154845.db2.gz	WECCSZJYKIEHIL-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CN(C#N)C(=O)c1cc(C#N)ccn1	1269673617	1170154896	/nfs/dbraw/zinc/15/48/96/1170154896.db2.gz	HDSLNOLJVSOQJM-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H](C)CF	1274365988	1170156393	/nfs/dbraw/zinc/15/63/93/1170156393.db2.gz	BBNDPHBPBMKNOT-YUMQZZPRSA-N	0	0	187.214	0.499	10	30		ACEERN
C[C@H]1COCCN1C(=O)[C@@H]1C[C@@H]1C#N	1273371199	1170156652	/nfs/dbraw/zinc/15/66/52/1170156652.db2.gz	WGPKRCSPGICVNM-DJLDLDEBSA-N	0	0	194.234	0.393	10	30		ACEERN
CC(C)C(=O)NC/C=C/CNCC#N	1273860825	1170157558	/nfs/dbraw/zinc/15/75/58/1170157558.db2.gz	KEUNSHQMQBRZGM-ONEGZZNKSA-N	0	0	195.266	0.428	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H](C)CF	1274365986	1170157753	/nfs/dbraw/zinc/15/77/53/1170157753.db2.gz	BBNDPHBPBMKNOT-JGVFFNPUSA-N	0	0	187.214	0.499	10	30		ACEERN
CC(C)C(=O)NC/C=C\CNCC#N	1273860824	1170157769	/nfs/dbraw/zinc/15/77/69/1170157769.db2.gz	KEUNSHQMQBRZGM-ARJAWSKDSA-N	0	0	195.266	0.428	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCCF	1270882577	1170157772	/nfs/dbraw/zinc/15/77/72/1170157772.db2.gz	OVIJQGZXZHTEKN-SFYZADRCSA-N	0	0	187.214	0.663	10	30		ACEERN
CCCC(=O)N[C@H](C)CN(C)CC#N	1275485804	1170159053	/nfs/dbraw/zinc/15/90/53/1170159053.db2.gz	BIJNPKAWKZEAKL-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCCC(=O)N[C@@H](C)CN(C)CC#N	1275485805	1170159666	/nfs/dbraw/zinc/15/96/66/1170159666.db2.gz	BIJNPKAWKZEAKL-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCC(=O)N[C@@H](C)CN(C)CC#N	1275486334	1170160291	/nfs/dbraw/zinc/16/02/91/1170160291.db2.gz	FOOYLTXQDNEPEA-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCC(=O)N[C@H](C)CN(C)CC#N	1275486262	1170160470	/nfs/dbraw/zinc/16/04/70/1170160470.db2.gz	FOOYLTXQDNEPEA-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(=O)N[C@H]1C[C@H](CNCC#N)C1	1276928173	1170161955	/nfs/dbraw/zinc/16/19/55/1170161955.db2.gz	KFMGRWDLLCDXBV-KYZUINATSA-N	0	0	181.239	0.014	10	30		ACEERN
C#CCN1CC([C@@H](C)NC(=O)CC)C1	1276335447	1170161961	/nfs/dbraw/zinc/16/19/61/1170161961.db2.gz	WUVRWRMBLISHTC-SECBINFHSA-N	0	0	194.278	0.466	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1277464287	1170162579	/nfs/dbraw/zinc/16/25/79/1170162579.db2.gz	IGAMUFOCVBBLSH-HRDYMLBCSA-N	0	0	191.234	0.907	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1277464288	1170162869	/nfs/dbraw/zinc/16/28/69/1170162869.db2.gz	IGAMUFOCVBBLSH-IWSPIJDZSA-N	0	0	191.234	0.907	10	30		ACEERN
C#CCN1CC(N(C)C(=O)CCC)C1	1277549589	1170162993	/nfs/dbraw/zinc/16/29/93/1170162993.db2.gz	UMESXNFOPDDHRK-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCN1CC([C@H](C)NC(=O)CC)C1	1276335449	1170163478	/nfs/dbraw/zinc/16/34/78/1170163478.db2.gz	WUVRWRMBLISHTC-VIFPVBQESA-N	0	0	194.278	0.466	10	30		ACEERN
CC(C)C(=O)N(C)C[C@@H](C)NCC#N	1277758914	1170163767	/nfs/dbraw/zinc/16/37/67/1170163767.db2.gz	BAWWRFJGEQWVRJ-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
CC(C)C(=O)N(C)C[C@H](C)NCC#N	1277758915	1170164161	/nfs/dbraw/zinc/16/41/61/1170164161.db2.gz	BAWWRFJGEQWVRJ-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
C=CCCC(=O)NC[C@H](C)NC(C)=O	1284209503	1170167668	/nfs/dbraw/zinc/16/76/68/1170167668.db2.gz	TYEFVMGALCVCBJ-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
CSCCNC(=O)[C@@H]1C[C@@H]1C#N	1278978462	1170167958	/nfs/dbraw/zinc/16/79/58/1170167958.db2.gz	YAPPOTHHVBHZLU-RNFRBKRXSA-N	0	0	184.264	0.625	10	30		ACEERN
CC(C)C(=O)NC[C@H](C)N(C)CC#N	1282354707	1170168130	/nfs/dbraw/zinc/16/81/30/1170168130.db2.gz	JEIIREBEAILUOT-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
CC(=O)N(C)[C@@H](CNCC#N)C1CC1	1283470562	1170168426	/nfs/dbraw/zinc/16/84/26/1170168426.db2.gz	DNUBZOMQPYREHD-JTQLQIEISA-N	0	0	195.266	0.356	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1C[C@@H]1C#N	1280400324	1170168687	/nfs/dbraw/zinc/16/86/87/1170168687.db2.gz	MQXUMRUPQBBNBO-RKDXNWHRSA-N	0	0	194.234	0.465	10	30		ACEERN
C=CCCC(=O)N[C@H](C)CNC(C)=O	1285631003	1170169029	/nfs/dbraw/zinc/16/90/29/1170169029.db2.gz	PWRCMZSEFXUUIZ-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
CC1(C)COCN1C(=O)[C@@H]1C[C@@H]1C#N	1287458780	1170169574	/nfs/dbraw/zinc/16/95/74/1170169574.db2.gz	ROWXOTFDEDPXSW-HTQZYQBOSA-N	0	0	194.234	0.741	10	30		ACEERN
CC(=O)N(C)[C@H](CNCC#N)C1CC1	1283470567	1170169592	/nfs/dbraw/zinc/16/95/92/1170169592.db2.gz	DNUBZOMQPYREHD-SNVBAGLBSA-N	0	0	195.266	0.356	10	30		ACEERN
C=CCCC(=O)NCCNC(=O)CC	1282882236	1170169606	/nfs/dbraw/zinc/16/96/06/1170169606.db2.gz	SIWUYOMJUBASRJ-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
CC(=O)N(C)CCCN(C)CC#N	1280776039	1170169751	/nfs/dbraw/zinc/16/97/51/1170169751.db2.gz	GSEBFZMDVXOMGJ-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
CC(C)C(=O)NC[C@@H](C)N(C)CC#N	1282354691	1170169859	/nfs/dbraw/zinc/16/98/59/1170169859.db2.gz	JEIIREBEAILUOT-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
C=CCCC(=O)NC[C@@H](C)NC(C)=O	1284209495	1170170039	/nfs/dbraw/zinc/17/00/39/1170170039.db2.gz	TYEFVMGALCVCBJ-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
CCC(=O)NC1CC(CNCC#N)C1	1281981168	1170170040	/nfs/dbraw/zinc/17/00/40/1170170040.db2.gz	QEQGKXRAHRJICN-UHFFFAOYSA-N	0	0	195.266	0.404	10	30		ACEERN
CCC[C@H](C#N)NC(=O)C=NOC	1292362894	1170170205	/nfs/dbraw/zinc/17/02/05/1170170205.db2.gz	WHTRUGBRCUIXGE-SSDOTTSWSA-N	0	0	183.211	0.427	10	30		ACEERN
C=CCNC(=O)C[C@@H]1CCC(=O)NC1	1290150530	1170170599	/nfs/dbraw/zinc/17/05/99/1170170599.db2.gz	RVWPGUKCUBBMQA-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
CCC(=O)C(=O)Nc1ccncc1C	1293051103	1170170769	/nfs/dbraw/zinc/17/07/69/1170170769.db2.gz	FTWGYRCYCRCUQU-SECBINFHSA-N	0	0	192.218	0.297	10	30		ACEERN
C=CCNC(=O)c1cn(CC=C)nn1	1290150778	1170171009	/nfs/dbraw/zinc/17/10/09/1170171009.db2.gz	YSGTYCLNKYCMSO-UHFFFAOYSA-N	0	0	192.222	0.380	10	30		ACEERN
C=CCNC(=O)C[C@H]1CCC(=O)NC1	1290150529	1170171073	/nfs/dbraw/zinc/17/10/73/1170171073.db2.gz	RVWPGUKCUBBMQA-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCNC(=O)CCF	1290150180	1170171078	/nfs/dbraw/zinc/17/10/78/1170171078.db2.gz	MSXJRXOFZJBEBV-UHFFFAOYSA-N	0	0	131.150	0.648	10	30		ACEERN
N#CCNC(=O)CCCC(=O)C1CC1	1292650903	1170171284	/nfs/dbraw/zinc/17/12/84/1170171284.db2.gz	RSPIOONCAIOYDF-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
C=CCNC(=O)c1ccc(CO)nc1	1290149912	1170171323	/nfs/dbraw/zinc/17/13/23/1170171323.db2.gz	KAFQCLPKRUJALS-UHFFFAOYSA-N	0	0	192.218	0.490	10	30		ACEERN
C=CCCCC(=O)N1NC(=O)C[C@@H]1C	1290610549	1170171357	/nfs/dbraw/zinc/17/13/57/1170171357.db2.gz	SULDTMPXJDUYQK-QMMMGPOBSA-N	0	0	196.250	0.995	10	30		ACEERN
COC(=O)CCNC(=O)C#CC1CC1	1290578779	1170171410	/nfs/dbraw/zinc/17/14/10/1170171410.db2.gz	YPSXWPVRRULJNC-UHFFFAOYSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CCNC(=O)c1ccsc1C#N	1290035312	1170171425	/nfs/dbraw/zinc/17/14/25/1170171425.db2.gz	WGHNXSAAVLMEGY-UHFFFAOYSA-N	0	0	190.227	0.983	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1CC1	1290107598	1170171431	/nfs/dbraw/zinc/17/14/31/1170171431.db2.gz	OJJWOVHCLHMXKL-IYSWYEEDSA-N	0	0	150.181	0.425	10	30		ACEERN
CC[C@H](CO)NC(=O)C#CC1CC1	1290709349	1170171466	/nfs/dbraw/zinc/17/14/66/1170171466.db2.gz	MIHBLBVQJWLRLM-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CCOC(=O)[C@H](CC)C(=O)NCC#N	1292650688	1170171478	/nfs/dbraw/zinc/17/14/78/1170171478.db2.gz	MZPTVNFYQICKRU-SSDOTTSWSA-N	0	0	198.222	0.215	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@H]1C(F)(F)F	1292650266	1170171516	/nfs/dbraw/zinc/17/15/16/1170171516.db2.gz	JSLHHPKCNXGCGU-RFZPGFLSSA-N	0	0	192.140	0.825	10	30		ACEERN
C=CCCCC(=O)N1NC(=O)C[C@H]1C	1290610548	1170171571	/nfs/dbraw/zinc/17/15/71/1170171571.db2.gz	SULDTMPXJDUYQK-MRVPVSSYSA-N	0	0	196.250	0.995	10	30		ACEERN
C=CCNC(=O)Cc1cn(C)nc1C	1290150736	1170171597	/nfs/dbraw/zinc/17/15/97/1170171597.db2.gz	WTVNHJBLKKXEBT-UHFFFAOYSA-N	0	0	193.250	0.573	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCCC(F)F	1289762276	1170171639	/nfs/dbraw/zinc/17/16/39/1170171639.db2.gz	CBCJKSSRJHSCKS-PHDIDXHHSA-N	0	0	188.177	0.917	10	30		ACEERN
CONC(=O)C#CC1CC1	1290648435	1170171740	/nfs/dbraw/zinc/17/17/40/1170171740.db2.gz	GFXUZDGURKYNMW-UHFFFAOYSA-N	0	0	139.154	0.077	10	30		ACEERN
CN(CCC#N)C(=O)C#CC1CC1	1292175406	1170171842	/nfs/dbraw/zinc/17/18/42/1170171842.db2.gz	FRRSGOMOVCDORC-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1CCOC1	1289778352	1170171957	/nfs/dbraw/zinc/17/19/57/1170171957.db2.gz	OYXHASBSMCBHKL-GJMOJQLCSA-N	0	0	180.207	0.051	10	30		ACEERN
C#CCNC(=O)c1ccc(O)cn1	1290034857	1170172088	/nfs/dbraw/zinc/17/20/88/1170172088.db2.gz	PXMPWQKTTDDJKP-UHFFFAOYSA-N	0	0	176.175	0.150	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)C=NOC	1292362895	1170172128	/nfs/dbraw/zinc/17/21/28/1170172128.db2.gz	WHTRUGBRCUIXGE-ZETCQYMHSA-N	0	0	183.211	0.427	10	30		ACEERN
COCC(C)(C)CC(=O)NCC#N	1292651155	1170172148	/nfs/dbraw/zinc/17/21/48/1170172148.db2.gz	UIKRCHIJAWHIAS-UHFFFAOYSA-N	0	0	184.239	0.689	10	30		ACEERN
CC[C@@H](CO)NC(=O)C#CC1CC1	1290709350	1170172216	/nfs/dbraw/zinc/17/22/16/1170172216.db2.gz	MIHBLBVQJWLRLM-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
N#CCNC(=O)c1coc(C#N)c1	1292650156	1170172237	/nfs/dbraw/zinc/17/22/37/1170172237.db2.gz	HDWTWFMBOIPQHN-UHFFFAOYSA-N	0	0	175.147	0.405	10	30		ACEERN
CCOC(=O)[C@@H](CC)C(=O)NCC#N	1292650689	1170172281	/nfs/dbraw/zinc/17/22/81/1170172281.db2.gz	MZPTVNFYQICKRU-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
CCC(=O)C1(C(=O)NCC#N)CC1	1292650878	1170172347	/nfs/dbraw/zinc/17/23/47/1170172347.db2.gz	QPZNXWGQIBNJHP-UHFFFAOYSA-N	0	0	180.207	0.385	10	30		ACEERN
N#CCN(CC#N)C(=O)[C@H]1CC12CC2	1292649712	1170172354	/nfs/dbraw/zinc/17/23/54/1170172354.db2.gz	BXMNTQGONXNONS-MRVPVSSYSA-N	0	0	189.218	0.662	10	30		ACEERN
N#CCN(CC#N)C(=O)[C@@H]1CC12CC2	1292649713	1170172384	/nfs/dbraw/zinc/17/23/84/1170172384.db2.gz	BXMNTQGONXNONS-QMMMGPOBSA-N	0	0	189.218	0.662	10	30		ACEERN
C=CCCC(=O)N1NC(=O)C[C@H]1C	1290609125	1170172422	/nfs/dbraw/zinc/17/24/22/1170172422.db2.gz	HSGLSOUAPZPBDD-SSDOTTSWSA-N	0	0	182.223	0.605	10	30		ACEERN
C=CCCC(=O)N1NC(=O)C[C@@H]1C	1290609126	1170172430	/nfs/dbraw/zinc/17/24/30/1170172430.db2.gz	HSGLSOUAPZPBDD-ZETCQYMHSA-N	0	0	182.223	0.605	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)C[C@H]1C	1293891547	1170172833	/nfs/dbraw/zinc/17/28/33/1170172833.db2.gz	MPSQKGDMQLVWBE-IONNQARKSA-N	0	0	183.251	0.792	10	30		ACEERN
CC[C@H](C#N)NC(=O)CCCCCO	1296069311	1170172847	/nfs/dbraw/zinc/17/28/47/1170172847.db2.gz	UVOASQHVFSSJDZ-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H](C)CC(N)=O	1293503086	1170172910	/nfs/dbraw/zinc/17/29/10/1170172910.db2.gz	VRFYUGIHRQOBLN-YUMQZZPRSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H]1C(C)C	1295631479	1170172984	/nfs/dbraw/zinc/17/29/84/1170172984.db2.gz	AIQYZXDXBHPUAM-VIFPVBQESA-N	0	0	183.251	0.792	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC[C@@H]1CO	1295971652	1170172997	/nfs/dbraw/zinc/17/29/97/1170172997.db2.gz	DVAVIXRGEITHDM-IWSPIJDZSA-N	0	0	194.234	0.129	10	30		ACEERN
C=C(CO)C(=O)NC1CC(F)(F)C1	1296420629	1170173126	/nfs/dbraw/zinc/17/31/26/1170173126.db2.gz	MMJGWUXNUCNYLE-UHFFFAOYSA-N	0	0	191.177	0.449	10	30		ACEERN
CCN(CCCO)C(=O)[C@@H]1C[C@@H]1C#N	1295190941	1170173194	/nfs/dbraw/zinc/17/31/94/1170173194.db2.gz	TWWMJXMIPVLYDU-RKDXNWHRSA-N	0	0	196.250	0.377	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCC=CO1	1295809569	1170173205	/nfs/dbraw/zinc/17/32/05/1170173205.db2.gz	XBRPQNYNTZJJND-SECBINFHSA-N	0	0	179.219	0.819	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cc(N)ccn1	1296411557	1170173209	/nfs/dbraw/zinc/17/32/09/1170173209.db2.gz	GNWOYXHQJKSKIX-LURJTMIESA-N	0	0	190.206	0.306	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H](C)CC(N)=O	1293503084	1170173218	/nfs/dbraw/zinc/17/32/18/1170173218.db2.gz	VRFYUGIHRQOBLN-JGVFFNPUSA-N	0	0	198.266	0.579	10	30		ACEERN
CC[C@@H](C#N)NC(=O)CC1(O)CCC1	1296588942	1170173277	/nfs/dbraw/zinc/17/32/77/1170173277.db2.gz	RTRLCQDNKAXZCK-QMMMGPOBSA-N	0	0	196.250	0.710	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC2(CCC2)C1	1294843173	1170173342	/nfs/dbraw/zinc/17/33/42/1170173342.db2.gz	HJCAATJIQRWZOD-QMMMGPOBSA-N	0	0	181.235	0.546	10	30		ACEERN
CC#CCCNC(=O)[C@H](C)CC(N)=O	1295705378	1170173402	/nfs/dbraw/zinc/17/34/02/1170173402.db2.gz	GPAJJXGDKCNRBY-MRVPVSSYSA-N	0	0	196.250	0.028	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)C[C@@H]1C	1293891545	1170173569	/nfs/dbraw/zinc/17/35/69/1170173569.db2.gz	MPSQKGDMQLVWBE-CBAPKCEASA-N	0	0	183.251	0.792	10	30		ACEERN
CC[C@H](C#N)NC(=O)C#CC1CC1	1296068720	1170173584	/nfs/dbraw/zinc/17/35/84/1170173584.db2.gz	OLUVTGDWPYBTFE-SECBINFHSA-N	0	0	176.219	0.818	10	30		ACEERN
C[C@@H](C#N)CNC(=O)C#CC1CC1	1293560256	1170173599	/nfs/dbraw/zinc/17/35/99/1170173599.db2.gz	MNBUPUIZLKBRID-QMMMGPOBSA-N	0	0	176.219	0.676	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H](O)C1CCC1	1293561907	1170173775	/nfs/dbraw/zinc/17/37/75/1170173775.db2.gz	ZZGWRFVYZBFYFF-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@H](O)C1CCC1	1293561909	1170173887	/nfs/dbraw/zinc/17/38/87/1170173887.db2.gz	ZZGWRFVYZBFYFF-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
CC(C)COC1CN(C(=O)CC#N)C1	1294102671	1170173907	/nfs/dbraw/zinc/17/39/07/1170173907.db2.gz	ZSQHSQMYWNVMIB-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H]1C(C)C	1295631478	1170173944	/nfs/dbraw/zinc/17/39/44/1170173944.db2.gz	AIQYZXDXBHPUAM-SECBINFHSA-N	0	0	183.251	0.792	10	30		ACEERN
O=C(C#CC1CC1)NCCCF	1294883767	1170174007	/nfs/dbraw/zinc/17/40/07/1170174007.db2.gz	ANCJTZLECLYZAF-UHFFFAOYSA-N	0	0	169.199	0.876	10	30		ACEERN
CC(=O)C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1295418941	1170174025	/nfs/dbraw/zinc/17/40/25/1170174025.db2.gz	IZZDTFPDRWDFGV-NBEYISGCSA-N	0	0	194.234	0.630	10	30		ACEERN
CC(=O)C[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1295418940	1170174164	/nfs/dbraw/zinc/17/41/64/1170174164.db2.gz	IZZDTFPDRWDFGV-FTLITQJKSA-N	0	0	194.234	0.630	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](C2CC2)C1	1295163698	1170174168	/nfs/dbraw/zinc/17/41/68/1170174168.db2.gz	VYMNETPFEZEAIF-SNVBAGLBSA-N	0	0	195.262	0.793	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@H](O)C1CCC1	1293561908	1170174177	/nfs/dbraw/zinc/17/41/77/1170174177.db2.gz	ZZGWRFVYZBFYFF-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)C[C@@H]1C	1293891542	1170174206	/nfs/dbraw/zinc/17/42/06/1170174206.db2.gz	MPSQKGDMQLVWBE-APPZFPTMSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC2(CCC2)C1	1294843165	1170174288	/nfs/dbraw/zinc/17/42/88/1170174288.db2.gz	HJCAATJIQRWZOD-MRVPVSSYSA-N	0	0	181.235	0.546	10	30		ACEERN
C#CCCNC(=O)c1n[nH]cc1F	1293382379	1170174296	/nfs/dbraw/zinc/17/42/96/1170174296.db2.gz	QPQQFUOATPCBBO-UHFFFAOYSA-N	0	0	181.170	0.302	10	30		ACEERN
CCC(=O)C(=O)Nc1ccncc1C	1293051104	1170174403	/nfs/dbraw/zinc/17/44/03/1170174403.db2.gz	FTWGYRCYCRCUQU-VIFPVBQESA-N	0	0	192.218	0.297	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)C#CC1CC1	1295201459	1170174420	/nfs/dbraw/zinc/17/44/20/1170174420.db2.gz	NSYLUHJZTQNHHB-QMMMGPOBSA-N	0	0	195.262	0.675	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)CO	1295237603	1170174430	/nfs/dbraw/zinc/17/44/30/1170174430.db2.gz	AVCCDBPGWAJKKV-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ncccc1N	1296411125	1170174493	/nfs/dbraw/zinc/17/44/93/1170174493.db2.gz	DWIHHWXNQLPJHU-LURJTMIESA-N	0	0	190.206	0.306	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCN1CC	1293381334	1170174550	/nfs/dbraw/zinc/17/45/50/1170174550.db2.gz	CCUUQXRWEYMOBB-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
C=C(CO)C(=O)Nc1ccc(C)nc1	1294730968	1170174615	/nfs/dbraw/zinc/17/46/15/1170174615.db2.gz	XIHNNIFSRPLJHL-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)C[C@H]1C	1293891549	1170174628	/nfs/dbraw/zinc/17/46/28/1170174628.db2.gz	MPSQKGDMQLVWBE-VXNVDRBHSA-N	0	0	183.251	0.792	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H](C)CC(N)=O	1293503083	1170174713	/nfs/dbraw/zinc/17/47/13/1170174713.db2.gz	VRFYUGIHRQOBLN-HTQZYQBOSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](C2CC2)C1	1295163697	1170174756	/nfs/dbraw/zinc/17/47/56/1170174756.db2.gz	VYMNETPFEZEAIF-JTQLQIEISA-N	0	0	195.262	0.793	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCCO1	1295464979	1170174816	/nfs/dbraw/zinc/17/48/16/1170174816.db2.gz	KQEAARYSJWLFGG-RNFRBKRXSA-N	0	0	166.180	0.310	10	30		ACEERN
C[C@H](C#N)CNC(=O)C#CC1CC1	1293560255	1170174834	/nfs/dbraw/zinc/17/48/34/1170174834.db2.gz	MNBUPUIZLKBRID-MRVPVSSYSA-N	0	0	176.219	0.676	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)N1CCC1	1293220493	1170174839	/nfs/dbraw/zinc/17/48/39/1170174839.db2.gz	VVRQEWBKQCJJIY-UHFFFAOYSA-N	0	0	197.234	0.728	10	30		ACEERN
C#CCCNC(=O)c1cc(N)ccn1	1293381282	1170175201	/nfs/dbraw/zinc/17/52/01/1170175201.db2.gz	BLWOVSFONFLRBC-UHFFFAOYSA-N	0	0	189.218	0.417	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H](O)C1CCC1	1293561910	1170174909	/nfs/dbraw/zinc/17/49/09/1170174909.db2.gz	ZZGWRFVYZBFYFF-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
CC[C@@](C)(O)CNC(=O)[C@@H]1C[C@@H]1C#N	1293987656	1170174934	/nfs/dbraw/zinc/17/49/34/1170174934.db2.gz	LVEBQINLNZFLTJ-NQMVMOMDSA-N	0	0	196.250	0.423	10	30		ACEERN
CC[C@](C)(O)CNC(=O)[C@@H]1C[C@@H]1C#N	1293987655	1170174939	/nfs/dbraw/zinc/17/49/39/1170174939.db2.gz	LVEBQINLNZFLTJ-MRTMQBJTSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCCNC(=O)[C@@H](CC)[C@H](C)O	1306559554	1170178934	/nfs/dbraw/zinc/17/89/34/1170178934.db2.gz	CRKVTZLSDUJAIY-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
CC#CCCNC(=O)[C@@H](C)CC(N)=O	1295705379	1170174989	/nfs/dbraw/zinc/17/49/89/1170174989.db2.gz	GPAJJXGDKCNRBY-QMMMGPOBSA-N	0	0	196.250	0.028	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](C)CC(N)=O	1296711612	1170175552	/nfs/dbraw/zinc/17/55/52/1170175552.db2.gz	QUUJPXSYKMCDPD-ZETCQYMHSA-N	0	0	184.239	0.190	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCC=CO1	1295809577	1170175077	/nfs/dbraw/zinc/17/50/77/1170175077.db2.gz	XBRPQNYNTZJJND-VIFPVBQESA-N	0	0	179.219	0.819	10	30		ACEERN
C=C(CO)C(=O)NOCC(F)(F)F	1294603720	1170175096	/nfs/dbraw/zinc/17/50/96/1170175096.db2.gz	YMENPPMLOZUEMR-UHFFFAOYSA-N	0	0	199.128	0.145	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H](C)CC(N)=O	1293503085	1170175106	/nfs/dbraw/zinc/17/51/06/1170175106.db2.gz	VRFYUGIHRQOBLN-SFYZADRCSA-N	0	0	198.266	0.579	10	30		ACEERN
C#CCN(C)C(=O)c1n[nH]cc1F	1296315262	1170175143	/nfs/dbraw/zinc/17/51/43/1170175143.db2.gz	YRNURGKEYMMMLF-UHFFFAOYSA-N	0	0	181.170	0.254	10	30		ACEERN
C[C@@H](O)C(C)(C)NC(=O)C#CC1CC1	1295201458	1170175148	/nfs/dbraw/zinc/17/51/48/1170175148.db2.gz	NSYLUHJZTQNHHB-MRVPVSSYSA-N	0	0	195.262	0.675	10	30		ACEERN
N#CCCCNC(=O)CCCCCO	1296307533	1170175167	/nfs/dbraw/zinc/17/51/67/1170175167.db2.gz	IIMYJRTXUCOJSP-UHFFFAOYSA-N	0	0	198.266	0.959	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCN1CC	1293381325	1170175194	/nfs/dbraw/zinc/17/51/94/1170175194.db2.gz	CCUUQXRWEYMOBB-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)CC#N	1297799389	1170175386	/nfs/dbraw/zinc/17/53/86/1170175386.db2.gz	NJGPBNBRCMVXRS-QMMMGPOBSA-N	0	0	182.223	0.343	10	30		ACEERN
C=CCONC(=O)c1cnn(CC)c1	1297991290	1170175462	/nfs/dbraw/zinc/17/54/62/1170175462.db2.gz	NMBCUYJETFZCAT-UHFFFAOYSA-N	0	0	195.222	0.750	10	30		ACEERN
C=CCONC(=O)c1cnco1	1297992365	1170175493	/nfs/dbraw/zinc/17/54/93/1170175493.db2.gz	XPEIERYIILRXGG-UHFFFAOYSA-N	0	0	168.152	0.522	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CCN1CC	1296710961	1170175606	/nfs/dbraw/zinc/17/56/06/1170175606.db2.gz	ACJRNSLMHMAEGM-SECBINFHSA-N	0	0	182.267	0.773	10	30		ACEERN
N#CCCCCC(=O)N[C@@H](C#N)CO	1297879984	1170175566	/nfs/dbraw/zinc/17/55/66/1170175566.db2.gz	HUCVDIWJVRIVON-QMMMGPOBSA-N	0	0	195.222	0.071	10	30		ACEERN
C=CCN(C)C(=O)[C@H](C)CC(N)=O	1296709766	1170175696	/nfs/dbraw/zinc/17/56/96/1170175696.db2.gz	YLQASJPOIBWADX-SSDOTTSWSA-N	0	0	184.239	0.142	10	30		ACEERN
N#CCCCCC(=O)N[C@H](C#N)CO	1297879983	1170175820	/nfs/dbraw/zinc/17/58/20/1170175820.db2.gz	HUCVDIWJVRIVON-MRVPVSSYSA-N	0	0	195.222	0.071	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N1CCCOC1	1297676862	1170176001	/nfs/dbraw/zinc/17/60/01/1170176001.db2.gz	WFOPVEJXJAJXAN-JTQLQIEISA-N	0	0	199.250	0.520	10	30		ACEERN
C=CCONC(=O)c1ocnc1C	1297989610	1170176010	/nfs/dbraw/zinc/17/60/10/1170176010.db2.gz	AIVFCIPEUPQNMQ-UHFFFAOYSA-N	0	0	182.179	0.830	10	30		ACEERN
C=C(CC)C(=O)N1CC[C@H](O)[C@@H]1C	1297977645	1170176108	/nfs/dbraw/zinc/17/61/08/1170176108.db2.gz	SSZLMPGJBRQCEF-IUCAKERBSA-N	0	0	183.251	0.934	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](C)CC(N)=O	1296709767	1170176207	/nfs/dbraw/zinc/17/62/07/1170176207.db2.gz	YLQASJPOIBWADX-ZETCQYMHSA-N	0	0	184.239	0.142	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCSC1	1297422374	1170176241	/nfs/dbraw/zinc/17/62/41/1170176241.db2.gz	YYQYQNBJOCWKGJ-SSDOTTSWSA-N	0	0	187.264	0.157	10	30		ACEERN
C=CCONC(=O)c1cccn1C	1297985028	1170176255	/nfs/dbraw/zinc/17/62/55/1170176255.db2.gz	KWCPXRMPZUTTJA-UHFFFAOYSA-N	0	0	180.207	0.873	10	30		ACEERN
C=CC(C)(C)CNC(=O)C1(O)COC1	1297827339	1170176260	/nfs/dbraw/zinc/17/62/60/1170176260.db2.gz	XBWDSKDYYUPQCD-UHFFFAOYSA-N	0	0	199.250	0.076	10	30		ACEERN
CC#CC(=O)NCc1coc(CC)n1	1298020074	1170176279	/nfs/dbraw/zinc/17/62/79/1170176279.db2.gz	NGWOZVODJPDQJF-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1C[C@H]1C(N)=O	1298209675	1170176287	/nfs/dbraw/zinc/17/62/87/1170176287.db2.gz	HVOMQWQEFHIEPL-SFYZADRCSA-N	0	0	196.250	0.190	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1CCN1CC	1296710962	1170176343	/nfs/dbraw/zinc/17/63/43/1170176343.db2.gz	ACJRNSLMHMAEGM-VIFPVBQESA-N	0	0	182.267	0.773	10	30		ACEERN
CC(C)(O)CCNC(=O)C#CC1CC1	1296720987	1170176381	/nfs/dbraw/zinc/17/63/81/1170176381.db2.gz	YEQHVBPMKLQEHV-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
C[C@H](CO)N(C)C(=O)C#CC1CC1	1297780205	1170176386	/nfs/dbraw/zinc/17/63/86/1170176386.db2.gz	NLLUAOBBEYTJDK-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCONC(=O)c1cnc[nH]1	1297989735	1170176413	/nfs/dbraw/zinc/17/64/13/1170176413.db2.gz	CTMXGEAAMHLPPS-UHFFFAOYSA-N	0	0	167.168	0.257	10	30		ACEERN
C=C(CO)C(=O)NCC[C@@H](C)OC	1298135206	1170176417	/nfs/dbraw/zinc/17/64/17/1170176417.db2.gz	YRTAAQRLWBWUCS-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1coc(C=O)c1	1296809629	1170176425	/nfs/dbraw/zinc/17/64/25/1170176425.db2.gz	QUOWZCUWKRRYBY-SSDOTTSWSA-N	0	0	191.186	0.844	10	30		ACEERN
CON=CC(=O)N(C)c1ccn(C)n1	1296740325	1170176427	/nfs/dbraw/zinc/17/64/27/1170176427.db2.gz	BPQGVWDLYGQLRN-UHFFFAOYSA-N	0	0	196.210	0.015	10	30		ACEERN
C#C[C@H](CC)NC(=O)C(=C)CO	1297449729	1170176472	/nfs/dbraw/zinc/17/64/72/1170176472.db2.gz	AGUWBTZZMQTTJJ-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(CO)C(=O)NCC[C@H](C)OC	1298135226	1170176503	/nfs/dbraw/zinc/17/65/03/1170176503.db2.gz	YRTAAQRLWBWUCS-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C(C)CNC(=O)[C@H](C)CC(N)=O	1296711611	1170176505	/nfs/dbraw/zinc/17/65/05/1170176505.db2.gz	QUUJPXSYKMCDPD-SSDOTTSWSA-N	0	0	184.239	0.190	10	30		ACEERN
CCC1(O)CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1297000912	1170176518	/nfs/dbraw/zinc/17/65/18/1170176518.db2.gz	ZJMZVWGXSSLNET-HTQZYQBOSA-N	0	0	194.234	0.129	10	30		ACEERN
C=CCONC(=O)c1cccc[n+]1[O-]	1297992003	1170176529	/nfs/dbraw/zinc/17/65/29/1170176529.db2.gz	VEZGZRPORKCXKC-UHFFFAOYSA-N	0	0	194.190	0.167	10	30		ACEERN
C#C[C@H](C)NC(=O)c1coc(C=O)c1	1296809630	1170176588	/nfs/dbraw/zinc/17/65/88/1170176588.db2.gz	QUOWZCUWKRRYBY-ZETCQYMHSA-N	0	0	191.186	0.844	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C(=C)CO	1297449730	1170176757	/nfs/dbraw/zinc/17/67/57/1170176757.db2.gz	AGUWBTZZMQTTJJ-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCSC1	1297422375	1170176769	/nfs/dbraw/zinc/17/67/69/1170176769.db2.gz	YYQYQNBJOCWKGJ-ZETCQYMHSA-N	0	0	187.264	0.157	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)CC#N	1297799388	1170176787	/nfs/dbraw/zinc/17/67/87/1170176787.db2.gz	NJGPBNBRCMVXRS-MRVPVSSYSA-N	0	0	182.223	0.343	10	30		ACEERN
COCCCONC(=O)C#CC1CC1	1297544750	1170176848	/nfs/dbraw/zinc/17/68/48/1170176848.db2.gz	RTEIPBKVBRNRJM-UHFFFAOYSA-N	0	0	197.234	0.484	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N1CCCOC1	1297676863	1170176875	/nfs/dbraw/zinc/17/68/75/1170176875.db2.gz	WFOPVEJXJAJXAN-SNVBAGLBSA-N	0	0	199.250	0.520	10	30		ACEERN
N#CCCNC(=O)CC1(O)CCC1	1297147402	1170176892	/nfs/dbraw/zinc/17/68/92/1170176892.db2.gz	DRZRHOHQVLTPGS-UHFFFAOYSA-N	0	0	182.223	0.321	10	30		ACEERN
COc1cnc(C(=O)NO)c(F)c1	1306309814	1170177378	/nfs/dbraw/zinc/17/73/78/1170177378.db2.gz	UCWHAXFQZUNZKW-UHFFFAOYSA-N	0	0	186.142	0.348	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1	1300085516	1170177480	/nfs/dbraw/zinc/17/74/80/1170177480.db2.gz	ADTPJBCKCTVLJW-OPRDCNLKSA-N	0	0	193.246	0.693	10	30		ACEERN
C=CCCONC(=O)c1ccnnc1	1301632842	1170177524	/nfs/dbraw/zinc/17/75/24/1170177524.db2.gz	GWQROFCLBGQDTP-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	1304167591	1170177650	/nfs/dbraw/zinc/17/76/50/1170177650.db2.gz	VBYAZMWEQMZRQH-KUIGQIJESA-N	0	0	192.218	0.192	10	30		ACEERN
C#CCCNC(=O)[C@@H](CC)[C@@H](C)O	1306559538	1170177778	/nfs/dbraw/zinc/17/77/78/1170177778.db2.gz	CRKVTZLSDUJAIY-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CCCONC(=O)[C@@H]1C[C@@H]1C#N	1301636140	1170177816	/nfs/dbraw/zinc/17/78/16/1170177816.db2.gz	VVMOSCWMRXCMSW-HTQZYQBOSA-N	0	0	180.207	0.770	10	30		ACEERN
C=CCCONC(=O)c1ccncn1	1301632983	1170178269	/nfs/dbraw/zinc/17/82/69/1170178269.db2.gz	KXMMRAOOJRGPLW-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
Cc1cc(C(=O)NO)cc(C)n1	1306308101	1170178372	/nfs/dbraw/zinc/17/83/72/1170178372.db2.gz	FIXFQHUAJWNPQM-UHFFFAOYSA-N	0	0	166.180	0.817	10	30		ACEERN
C#CC(=O)N(C)CC#CC	1306853309	1170178435	/nfs/dbraw/zinc/17/84/35/1170178435.db2.gz	ZNZWTKHVWOLBCM-UHFFFAOYSA-N	0	0	135.166	0.101	10	30		ACEERN
C=CCCONC(=O)c1cncnc1	1301633188	1170178494	/nfs/dbraw/zinc/17/84/94/1170178494.db2.gz	PHPZGUPLMZEUOT-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C=C(C)CONC(=O)c1ccncn1	1300219730	1170178505	/nfs/dbraw/zinc/17/85/05/1170178505.db2.gz	KBFNERZMGWWRKH-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
O=C(NO)c1cncc(F)c1Cl	1306307984	1170178570	/nfs/dbraw/zinc/17/85/70/1170178570.db2.gz	DNXCSCUNHBWIGX-UHFFFAOYSA-N	0	0	190.561	0.993	10	30		ACEERN
C=C(C)CONC(=O)[C@@H]1C[C@@H]1C#N	1300219350	1170178667	/nfs/dbraw/zinc/17/86/67/1170178667.db2.gz	BUIRJDKEQNVFTN-HTQZYQBOSA-N	0	0	180.207	0.770	10	30		ACEERN
C=C[C@@H](C)ONC(=O)[C@@H]1C[C@@H]1C#N	1300213029	1170179076	/nfs/dbraw/zinc/17/90/76/1170179076.db2.gz	LLETWNOWYPDRFC-BWZBUEFSSA-N	0	0	180.207	0.768	10	30		ACEERN
Cc1cc(C(=O)NO)ncc1C#N	1306309733	1170179148	/nfs/dbraw/zinc/17/91/48/1170179148.db2.gz	SQFUOTVEFUHGDA-UHFFFAOYSA-N	0	0	177.163	0.381	10	30		ACEERN
Cc1cn2ccc(C(=O)NO)cc2n1	1306310870	1170179186	/nfs/dbraw/zinc/17/91/86/1170179186.db2.gz	ZFCMDKOKGQTUSK-UHFFFAOYSA-N	0	0	191.190	0.762	10	30		ACEERN
CC#CC(=O)N(C)Cc1nnc(C)o1	1300524708	1170179211	/nfs/dbraw/zinc/17/92/11/1170179211.db2.gz	ATDUBNPGPXAHEZ-UHFFFAOYSA-N	0	0	193.206	0.360	10	30		ACEERN
C#CCCNC(=O)[C@H](CC)[C@H](C)O	1306559552	1170179315	/nfs/dbraw/zinc/17/93/15/1170179315.db2.gz	CRKVTZLSDUJAIY-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CCCONC(=O)c1ncccn1	1301632942	1170179385	/nfs/dbraw/zinc/17/93/85/1170179385.db2.gz	IXUARMUJNBMNCL-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C#CC(=O)NCc1nnc(C2CC2)o1	1306831538	1170179416	/nfs/dbraw/zinc/17/94/16/1170179416.db2.gz	MEJZMLDSGVJOLH-UHFFFAOYSA-N	0	0	191.190	0.196	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1	1300085500	1170179688	/nfs/dbraw/zinc/17/96/88/1170179688.db2.gz	ADTPJBCKCTVLJW-BBBLOLIVSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CCONC(=O)c1ccc(O)cn1	1300668525	1170179547	/nfs/dbraw/zinc/17/95/47/1170179547.db2.gz	FSPSLTXISMZSAN-UHFFFAOYSA-N	0	0	192.174	0.082	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1[nH]ncc1F	1300213854	1170179613	/nfs/dbraw/zinc/17/96/13/1170179613.db2.gz	XWYKSWMSOUALNO-RXMQYKEDSA-N	0	0	199.185	0.785	10	30		ACEERN
C=C[C@H](C)ONC(=O)[C@@H]1C[C@@H]1C#N	1300213049	1170179714	/nfs/dbraw/zinc/17/97/14/1170179714.db2.gz	LLETWNOWYPDRFC-XLPZGREQSA-N	0	0	180.207	0.768	10	30		ACEERN
C#CCCNC(=O)[C@H](CC)[C@@H](C)O	1306559555	1170179811	/nfs/dbraw/zinc/17/98/11/1170179811.db2.gz	CRKVTZLSDUJAIY-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1[nH]ncc1F	1300213864	1170179827	/nfs/dbraw/zinc/17/98/27/1170179827.db2.gz	XWYKSWMSOUALNO-YFKPBYRVSA-N	0	0	199.185	0.785	10	30		ACEERN
N#CCCS[C@@H]1CCOC1=O	1307353785	1170180119	/nfs/dbraw/zinc/18/01/19/1170180119.db2.gz	OLLXALXNWHOLCO-ZCFIWIBFSA-N	0	0	171.221	0.949	10	30		ACEERN
N#CCCSC[C@@H]1CNC(=O)O1	1307353795	1170180319	/nfs/dbraw/zinc/18/03/19/1170180319.db2.gz	OUXYRTUTKPSFMI-LURJTMIESA-N	0	0	186.236	0.742	10	30		ACEERN
N#CCCS[C@H]1CCOC1=O	1307353784	1170180411	/nfs/dbraw/zinc/18/04/11/1170180411.db2.gz	OLLXALXNWHOLCO-LURJTMIESA-N	0	0	171.221	0.949	10	30		ACEERN
N#CCCSCCn1cncn1	1307353718	1170180428	/nfs/dbraw/zinc/18/04/28/1170180428.db2.gz	LWDSBHBBXCEXKY-UHFFFAOYSA-N	0	0	182.252	0.925	10	30		ACEERN
N#CCCNC(=O)CSCCC#N	1307353789	1170180517	/nfs/dbraw/zinc/18/05/17/1170180517.db2.gz	ONHNBAPILFEBAE-UHFFFAOYSA-N	0	0	197.263	0.663	10	30		ACEERN
C#CCN(C)c1nn(C)cc1[N+](=O)[O-]	1307112039	1170180563	/nfs/dbraw/zinc/18/05/63/1170180563.db2.gz	PPYKVYXVAJTFBB-UHFFFAOYSA-N	0	0	194.194	0.398	10	30		ACEERN
C=CCOCCn1cncc(F)c1=O	1307346118	1170180570	/nfs/dbraw/zinc/18/05/70/1170180570.db2.gz	UOZWGESXXSKXEN-UHFFFAOYSA-N	0	0	198.197	0.585	10	30		ACEERN
C=CCn1cncc(F)c1=O	1307344406	1170180792	/nfs/dbraw/zinc/18/07/92/1170180792.db2.gz	CEXBINKPMGGPDR-UHFFFAOYSA-N	0	0	154.144	0.568	10	30		ACEERN
N#CCn1cc([N+](=O)[O-])cc(F)c1=O	1307361008	1170180822	/nfs/dbraw/zinc/18/08/22/1170180822.db2.gz	HDFYJLVGFBRXOE-UHFFFAOYSA-N	0	0	197.125	0.419	10	30		ACEERN
CC#CCNc1cc(C(N)=O)ncn1	1307085591	1170180915	/nfs/dbraw/zinc/18/09/15/1170180915.db2.gz	BZDHCKBEQXXAMA-UHFFFAOYSA-N	0	0	190.206	0.011	10	30		ACEERN
N#CCCSC[C@H]1CNC(=O)O1	1307353796	1170180939	/nfs/dbraw/zinc/18/09/39/1170180939.db2.gz	OUXYRTUTKPSFMI-ZCFIWIBFSA-N	0	0	186.236	0.742	10	30		ACEERN
C=CCN(CCOC)CC1=NOCC1	1307734899	1170181692	/nfs/dbraw/zinc/18/16/92/1170181692.db2.gz	AKNMLYWNQYZQIC-UHFFFAOYSA-N	0	0	198.266	0.897	10	30		ACEERN
COCCCCN1CC(O)(CC#N)C1	1307711449	1170183010	/nfs/dbraw/zinc/18/30/10/1170183010.db2.gz	UPDXWPUREDGEAN-UHFFFAOYSA-N	0	0	198.266	0.373	10	30		ACEERN
CC(C)(O)CCN1CC(O)(CC#N)C1	1307709989	1170184565	/nfs/dbraw/zinc/18/45/65/1170184565.db2.gz	JKJKLAPADFBGBP-UHFFFAOYSA-N	0	0	198.266	0.108	10	30		ACEERN
C[C@@H]1CC(=O)NN1CC1(CC#N)CC1	1307828937	1170184855	/nfs/dbraw/zinc/18/48/55/1170184855.db2.gz	TUQOATFNWYNXMI-MRVPVSSYSA-N	0	0	193.250	0.806	10	30		ACEERN
C[C@H]1CC(=O)NN1CC1(CC#N)CC1	1307828944	1170185160	/nfs/dbraw/zinc/18/51/60/1170185160.db2.gz	TUQOATFNWYNXMI-QMMMGPOBSA-N	0	0	193.250	0.806	10	30		ACEERN
C=C(C)C[N@@H+]1CC[C@@H](c2nnn[n-]2)C1	1308035560	1170185659	/nfs/dbraw/zinc/18/56/59/1170185659.db2.gz	RMWYALGBICOGEP-MRVPVSSYSA-N	0	0	193.254	0.565	10	30		ACEERN
C[C@H](O)[C@H](C)N1CCO[C@](C)(C#N)C1	1308114976	1170185756	/nfs/dbraw/zinc/18/57/56/1170185756.db2.gz	SJTQJZULEIDOPD-LPEHRKFASA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H](O)[C@@H](C)N1CCO[C@](C)(C#N)C1	1308114975	1170186207	/nfs/dbraw/zinc/18/62/07/1170186207.db2.gz	SJTQJZULEIDOPD-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H](O)[C@@H](C)N1CCO[C@@](C)(C#N)C1	1308114977	1170186366	/nfs/dbraw/zinc/18/63/66/1170186366.db2.gz	SJTQJZULEIDOPD-UTLUCORTSA-N	0	0	198.266	0.370	10	30		ACEERN
CC#CCN(C)CC1=NOCC1	1307806511	1170186483	/nfs/dbraw/zinc/18/64/83/1170186483.db2.gz	BQLKMKMPBPBTBR-UHFFFAOYSA-N	0	0	166.224	0.718	10	30		ACEERN
C=C(C)C[N@@H+]1CC[C@H](c2nnn[n-]2)C1	1308035561	1170186819	/nfs/dbraw/zinc/18/68/19/1170186819.db2.gz	RMWYALGBICOGEP-QMMMGPOBSA-N	0	0	193.254	0.565	10	30		ACEERN
C=C[C@@H]1OCCC[C@H]1NCC#N	1307784056	1170187153	/nfs/dbraw/zinc/18/71/53/1170187153.db2.gz	MNLJESZQSBECME-BDAKNGLRSA-N	0	0	166.224	0.833	10	30		ACEERN
C[C@H](O)[C@H](C)N1CCO[C@@](C)(C#N)C1	1308114974	1170187425	/nfs/dbraw/zinc/18/74/25/1170187425.db2.gz	SJTQJZULEIDOPD-GUBZILKMSA-N	0	0	198.266	0.370	10	30		ACEERN
C#C[C@H](C)NCc1cnnn1CC	1308756056	1170188182	/nfs/dbraw/zinc/18/81/82/1170188182.db2.gz	VOMJPOQAAICXNC-QMMMGPOBSA-N	0	0	178.239	0.409	10	30		ACEERN
C#C[C@@H](C)NCc1cnnn1CC	1308756053	1170188736	/nfs/dbraw/zinc/18/87/36/1170188736.db2.gz	VOMJPOQAAICXNC-MRVPVSSYSA-N	0	0	178.239	0.409	10	30		ACEERN
N#CCN1CC[C@]2(CCOC2=O)C1	1308172022	1170188748	/nfs/dbraw/zinc/18/87/48/1170188748.db2.gz	ZPEPZBDRILNXIY-VIFPVBQESA-N	0	0	180.207	0.149	10	30		ACEERN
N#CCN1CC[C@@]2(CCOC2=O)C1	1308172021	1170190190	/nfs/dbraw/zinc/19/01/90/1170190190.db2.gz	ZPEPZBDRILNXIY-SECBINFHSA-N	0	0	180.207	0.149	10	30		ACEERN
C=C1CN(C(=O)NCCC(C)(C)O)C1	1312547790	1170193525	/nfs/dbraw/zinc/19/35/25/1170193525.db2.gz	WSAKSCMYXKOQKU-UHFFFAOYSA-N	0	0	198.266	0.729	10	30		ACEERN
C=C1CN(C(=O)NC[C@H](C)OC)C1	1312972583	1170191561	/nfs/dbraw/zinc/19/15/61/1170191561.db2.gz	DBGVMOSXFNBDAB-QMMMGPOBSA-N	0	0	184.239	0.603	10	30		ACEERN
C=C1CN(C(=O)NCCOCC)C1	1311468137	1170191563	/nfs/dbraw/zinc/19/15/63/1170191563.db2.gz	IERCIFGSULYICE-UHFFFAOYSA-N	0	0	184.239	0.604	10	30		ACEERN
C#CCNC(=O)NC1CSC1	1311603692	1170191724	/nfs/dbraw/zinc/19/17/24/1170191724.db2.gz	MSWWNJLHMXCNEN-UHFFFAOYSA-N	0	0	170.237	0.034	10	30		ACEERN
C=C1CN(C(=O)NCCCCOC)C1	1311430008	1170191791	/nfs/dbraw/zinc/19/17/91/1170191791.db2.gz	UGTVTXNRSWRVCR-UHFFFAOYSA-N	0	0	198.266	0.994	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2CO[C@@H](C)C2)C1	1312954122	1170191800	/nfs/dbraw/zinc/19/18/00/1170191800.db2.gz	AVVVLJYSQQQTSA-IUCAKERBSA-N	0	0	196.250	0.745	10	30		ACEERN
C=C1CN(C(=O)NCCCOCC)C1	1311414407	1170191853	/nfs/dbraw/zinc/19/18/53/1170191853.db2.gz	VXTORUMFJFRYJQ-UHFFFAOYSA-N	0	0	198.266	0.994	10	30		ACEERN
C[C@@H](CNC(=O)C1CC1)NCC#N	1317223267	1170191873	/nfs/dbraw/zinc/19/18/73/1170191873.db2.gz	TZUZQQFPZYPMAP-ZETCQYMHSA-N	0	0	181.239	0.014	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)NOCC=C	1312703563	1170192137	/nfs/dbraw/zinc/19/21/37/1170192137.db2.gz	WVAQLVZNIRPCDM-QMMMGPOBSA-N	0	0	182.223	0.767	10	30		ACEERN
C#CCCOC(=O)N1CC[C@H](O)[C@@H]1C	1309502132	1170192144	/nfs/dbraw/zinc/19/21/44/1170192144.db2.gz	QPDBTQJXQGJAAZ-IUCAKERBSA-N	0	0	197.234	0.601	10	30		ACEERN
C=CCONC(=O)Nc1cnnn1C	1310637534	1170192215	/nfs/dbraw/zinc/19/22/15/1170192215.db2.gz	ZYRGHTOANGRQDY-UHFFFAOYSA-N	0	0	197.198	0.054	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2CO[C@@H](C)C2)C1	1312954120	1170192288	/nfs/dbraw/zinc/19/22/88/1170192288.db2.gz	AVVVLJYSQQQTSA-DTWKUNHWSA-N	0	0	196.250	0.745	10	30		ACEERN
C=C[C@H](COC)NC(=O)N1CC(=C)C1	1312560749	1170192308	/nfs/dbraw/zinc/19/23/08/1170192308.db2.gz	WAUVNUFTAFKSNU-SECBINFHSA-N	0	0	196.250	0.769	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2CO[C@H](C)C2)C1	1312954123	1170192321	/nfs/dbraw/zinc/19/23/21/1170192321.db2.gz	AVVVLJYSQQQTSA-RKDXNWHRSA-N	0	0	196.250	0.745	10	30		ACEERN
CONC(=O)NCC(C)(C)CC#N	1312842127	1170192329	/nfs/dbraw/zinc/19/23/29/1170192329.db2.gz	XYZUTSZVCUVXRX-UHFFFAOYSA-N	0	0	185.227	0.787	10	30		ACEERN
C[C@H](CNC(=O)C1CC1)NCC#N	1317223243	1170192443	/nfs/dbraw/zinc/19/24/43/1170192443.db2.gz	TZUZQQFPZYPMAP-SSDOTTSWSA-N	0	0	181.239	0.014	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)NOCC=C	1312703562	1170192482	/nfs/dbraw/zinc/19/24/82/1170192482.db2.gz	WVAQLVZNIRPCDM-MRVPVSSYSA-N	0	0	182.223	0.767	10	30		ACEERN
C=CCONC(=O)NCc1ccon1	1312703368	1170192504	/nfs/dbraw/zinc/19/25/04/1170192504.db2.gz	RBWDKHCXTHWCRP-UHFFFAOYSA-N	0	0	197.194	0.591	10	30		ACEERN
C=C1CN(C(=O)N[C@H](CC)COC)C1	1312078509	1170192514	/nfs/dbraw/zinc/19/25/14/1170192514.db2.gz	RJCJNCQJLYDDKC-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=C1CN(C(=O)N[C@@H](CC)COC)C1	1312078510	1170192529	/nfs/dbraw/zinc/19/25/29/1170192529.db2.gz	RJCJNCQJLYDDKC-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)NCc1nocc1C	1311193307	1170192559	/nfs/dbraw/zinc/19/25/59/1170192559.db2.gz	SQSMRSZZBVQVIS-UHFFFAOYSA-N	0	0	195.222	0.968	10	30		ACEERN
C=C1CN(C(=O)NOCC)C1	1312533567	1170192749	/nfs/dbraw/zinc/19/27/49/1170192749.db2.gz	TUXHGIOSGBWBEM-UHFFFAOYSA-N	0	0	156.185	0.519	10	30		ACEERN
CCCC(=O)N[C@H]1C[C@H](NCC#N)C1	1317071871	1170192764	/nfs/dbraw/zinc/19/27/64/1170192764.db2.gz	PHHGOKLHXAEFCT-KYZUINATSA-N	0	0	195.266	0.547	10	30		ACEERN
C=CCONC(=O)Nc1ccncc1	1310500574	1170192771	/nfs/dbraw/zinc/19/27/71/1170192771.db2.gz	OZPBPYCSTNYKOC-UHFFFAOYSA-N	0	0	193.206	0.743	10	30		ACEERN
C=CCONC(=O)NC(CF)CF	1312702834	1170193028	/nfs/dbraw/zinc/19/30/28/1170193028.db2.gz	GDIUYPKXTYMWNF-UHFFFAOYSA-N	0	0	194.181	0.711	10	30		ACEERN
CNC(=O)Nc1cccc(C#N)n1	1310922898	1170193129	/nfs/dbraw/zinc/19/31/29/1170193129.db2.gz	ARDWFBAHLAXACG-UHFFFAOYSA-N	0	0	176.179	0.705	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2CO[C@H](C)C2)C1	1312954118	1170193187	/nfs/dbraw/zinc/19/31/87/1170193187.db2.gz	AVVVLJYSQQQTSA-BDAKNGLRSA-N	0	0	196.250	0.745	10	30		ACEERN
C#CCCCNC(=O)NC1CSC1	1312644661	1170193202	/nfs/dbraw/zinc/19/32/02/1170193202.db2.gz	APFHQCWTNHKYDM-UHFFFAOYSA-N	0	0	198.291	0.814	10	30		ACEERN
C#CCN(C)C(=O)Nc1nc(C)no1	1310479017	1170193245	/nfs/dbraw/zinc/19/32/45/1170193245.db2.gz	JBXKGCKXXZWKFN-UHFFFAOYSA-N	0	0	194.194	0.475	10	30		ACEERN
CC#CCCNC(=O)NC1CSC1	1312529390	1170193327	/nfs/dbraw/zinc/19/33/27/1170193327.db2.gz	SOGGKWWCDZDCCR-UHFFFAOYSA-N	0	0	198.291	0.814	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2CCCOC2)C1	1312814217	1170193424	/nfs/dbraw/zinc/19/34/24/1170193424.db2.gz	JYQLVWKCHFQCOT-SECBINFHSA-N	0	0	196.250	0.747	10	30		ACEERN
C#CCN(C)Cc1ccn(CC)n1	1308964235	1170193517	/nfs/dbraw/zinc/19/35/17/1170193517.db2.gz	ZFRNLCFRYIYQFT-UHFFFAOYSA-N	0	0	177.251	0.968	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2CCCOC2)C1	1312803283	1170193532	/nfs/dbraw/zinc/19/35/32/1170193532.db2.gz	JYQLVWKCHFQCOT-VIFPVBQESA-N	0	0	196.250	0.747	10	30		ACEERN
C=C1CN(C(=O)NOCCC)C1	1312917979	1170193637	/nfs/dbraw/zinc/19/36/37/1170193637.db2.gz	JVKHKKYGLQHFRO-UHFFFAOYSA-N	0	0	170.212	0.909	10	30		ACEERN
C=C[C@@H](COC)NC(=O)N1CC(=C)C1	1312560750	1170193692	/nfs/dbraw/zinc/19/36/92/1170193692.db2.gz	WAUVNUFTAFKSNU-VIFPVBQESA-N	0	0	196.250	0.769	10	30		ACEERN
N#CCNC(=O)/C=C/c1cnccn1	1318246862	1170193923	/nfs/dbraw/zinc/19/39/23/1170193923.db2.gz	ZJGJIPUNQLITNK-OWOJBTEDSA-N	0	0	188.190	0.130	10	30		ACEERN
C#CCN1CC(CNC(=O)CCC)C1	1318097212	1170194004	/nfs/dbraw/zinc/19/40/04/1170194004.db2.gz	SFSCEZBLJRYSGD-UHFFFAOYSA-N	0	0	194.278	0.468	10	30		ACEERN
C=CCN1CC(NC(=O)/C(C)=C/C)C1	1318011098	1170194065	/nfs/dbraw/zinc/19/40/65/1170194065.db2.gz	APJPADOIGUBRON-WEVVVXLNSA-N	0	0	194.278	0.939	10	30		ACEERN
C[C@@H](CCNC(=O)C1CC1)NCC#N	1317383596	1170194212	/nfs/dbraw/zinc/19/42/12/1170194212.db2.gz	GFKVNOURSUPCMF-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C=CCN1CC(NC(=O)/C(C)=C\C)C1	1318011097	1170194326	/nfs/dbraw/zinc/19/43/26/1170194326.db2.gz	APJPADOIGUBRON-UITAMQMPSA-N	0	0	194.278	0.939	10	30		ACEERN
CCn1cc(C=Nn2cnnc2)cn1	1318463563	1170194368	/nfs/dbraw/zinc/19/43/68/1170194368.db2.gz	FSKLKFNNUHLQNW-UHFFFAOYSA-N	0	0	190.210	0.377	10	30		ACEERN
C[C@@H](CNC(=O)[C@H]1C[C@@H]1C)NCC#N	1317262082	1170194435	/nfs/dbraw/zinc/19/44/35/1170194435.db2.gz	TUVVERBLBLYEBA-CIUDSAMLSA-N	0	0	195.266	0.260	10	30		ACEERN
C[C@@H](CNC(=O)[C@@H]1C[C@H]1C)NCC#N	1317258594	1170194474	/nfs/dbraw/zinc/19/44/74/1170194474.db2.gz	TUVVERBLBLYEBA-HRDYMLBCSA-N	0	0	195.266	0.260	10	30		ACEERN
CON(C)C(=O)C1(C#N)CCOCC1	1318372198	1170194990	/nfs/dbraw/zinc/19/49/90/1170194990.db2.gz	GDUJVXOOLZAIFV-UHFFFAOYSA-N	0	0	198.222	0.327	10	30		ACEERN
CC(C)=CC(=O)NCCN(C)CC#N	1317437186	1170194555	/nfs/dbraw/zinc/19/45/55/1170194555.db2.gz	OIBRUEKILYVZHP-UHFFFAOYSA-N	0	0	195.266	0.524	10	30		ACEERN
Cc1noc(C)c1C=Nn1cnnc1	1317670857	1170194611	/nfs/dbraw/zinc/19/46/11/1170194611.db2.gz	FHLPKQNLYZYZAH-UHFFFAOYSA-N	0	0	191.194	0.765	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)NC[C@@H](C)NCC#N	1317262083	1170194914	/nfs/dbraw/zinc/19/49/14/1170194914.db2.gz	TUVVERBLBLYEBA-YIZRAAEISA-N	0	0	195.266	0.260	10	30		ACEERN
CCC(=O)NCCN(CC)CC#N	1317476944	1170195050	/nfs/dbraw/zinc/19/50/50/1170195050.db2.gz	VFJQMLPFNXXIAV-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
C=CCOCC(=O)NC1CN(CC)C1	1318008604	1170195099	/nfs/dbraw/zinc/19/50/99/1170195099.db2.gz	ANNYMOFMXJSOQA-UHFFFAOYSA-N	0	0	198.266	0.009	10	30		ACEERN
C/C=C(\C)C(=O)N(C)CCNCC#N	1317577141	1170195351	/nfs/dbraw/zinc/19/53/51/1170195351.db2.gz	SUMJRCJCNNYYIO-RUDMXATFSA-N	0	0	195.266	0.524	10	30		ACEERN
CCCCC(=O)NC1CN(CC#N)C1	1318002864	1170195490	/nfs/dbraw/zinc/19/54/90/1170195490.db2.gz	PSVVWFMLFJNEPA-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@H](CCNC(=O)C1CC1)NCC#N	1317383586	1170195698	/nfs/dbraw/zinc/19/56/98/1170195698.db2.gz	GFKVNOURSUPCMF-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CCCN1CC(NC(=O)CCC)C1	1317995482	1170195799	/nfs/dbraw/zinc/19/57/99/1170195799.db2.gz	QEEVTSBVSQLFCE-UHFFFAOYSA-N	0	0	194.278	0.610	10	30		ACEERN
C[C@H](CNC(=O)[C@@H]1C[C@H]1C)NCC#N	1317258595	1170195963	/nfs/dbraw/zinc/19/59/63/1170195963.db2.gz	TUVVERBLBLYEBA-IWSPIJDZSA-N	0	0	195.266	0.260	10	30		ACEERN
N#CCN(C(=O)c1cocn1)C1CC1	1318342015	1170196108	/nfs/dbraw/zinc/19/61/08/1170196108.db2.gz	HWYOXCNYLXTPDV-UHFFFAOYSA-N	0	0	191.190	0.803	10	30		ACEERN
C#CCN1CC(NC(=O)CC(C)C)C1	1317994634	1170196222	/nfs/dbraw/zinc/19/62/22/1170196222.db2.gz	GVZSIOIBRUBKSC-UHFFFAOYSA-N	0	0	194.278	0.466	10	30		ACEERN
C#CCCNC(=O)c1ccc[n+]([O-])c1	1318515065	1170196231	/nfs/dbraw/zinc/19/62/31/1170196231.db2.gz	SKEFAEPTGJYDAR-UHFFFAOYSA-N	0	0	190.202	0.073	10	30		ACEERN
C/C=C(/C)C(=O)N(C)CCNCC#N	1317577142	1170196441	/nfs/dbraw/zinc/19/64/41/1170196441.db2.gz	SUMJRCJCNNYYIO-WTKPLQERSA-N	0	0	195.266	0.524	10	30		ACEERN
C#CCCNC(=O)NC[C@H]1CCOC1	1318788082	1170197422	/nfs/dbraw/zinc/19/74/22/1170197422.db2.gz	VFRBWUWVLHSMNP-SECBINFHSA-N	0	0	196.250	0.345	10	30		ACEERN
C#CCCNC(=O)NC[C@@H]1CCOC1	1318788085	1170197878	/nfs/dbraw/zinc/19/78/78/1170197878.db2.gz	VFRBWUWVLHSMNP-VIFPVBQESA-N	0	0	196.250	0.345	10	30		ACEERN
CCCC(=O)NC[C@@H](C)CNCC#N	1319150343	1170199322	/nfs/dbraw/zinc/19/93/22/1170199322.db2.gz	RASLZWWKDNBDKJ-VIFPVBQESA-N	0	0	197.282	0.652	10	30		ACEERN
C#CCCNC(=O)c1cccc[n+]1[O-]	1318788457	1170199491	/nfs/dbraw/zinc/19/94/91/1170199491.db2.gz	KUYYDYZJLLVNRN-UHFFFAOYSA-N	0	0	190.202	0.073	10	30		ACEERN
CCCC(=O)NC[C@H](C)CNCC#N	1319150333	1170199943	/nfs/dbraw/zinc/19/99/43/1170199943.db2.gz	RASLZWWKDNBDKJ-SECBINFHSA-N	0	0	197.282	0.652	10	30		ACEERN
CC(=Nn1cnnc1)c1nccn1C	1319587392	1170200487	/nfs/dbraw/zinc/20/04/87/1170200487.db2.gz	FEFUPOMESSLXFN-UHFFFAOYSA-N	0	0	190.210	0.284	10	30		ACEERN
Cc1ccc(C=Nn2cnnc2)nc1	1319689715	1170201464	/nfs/dbraw/zinc/20/14/64/1170201464.db2.gz	DVKQZPBWSRCJJP-UHFFFAOYSA-N	0	0	187.206	0.864	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)[C@H](C)O)C1	1320063694	1170203391	/nfs/dbraw/zinc/20/33/91/1170203391.db2.gz	JUKHXMXFGQWAKW-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
N#CCNC(=O)/C=C\c1ccncn1	1320125913	1170204052	/nfs/dbraw/zinc/20/40/52/1170204052.db2.gz	CDCGWTRZARRZOY-UPHRSURJSA-N	0	0	188.190	0.130	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)NCC)C1	1320307881	1170204155	/nfs/dbraw/zinc/20/41/55/1170204155.db2.gz	KWASKNWZSRLTES-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)[C@H](C)O)C1	1320063695	1170204269	/nfs/dbraw/zinc/20/42/69/1170204269.db2.gz	JUKHXMXFGQWAKW-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)N(C)C)C1	1320031497	1170204261	/nfs/dbraw/zinc/20/42/61/1170204261.db2.gz	PHOUKQDBHUJPHV-SECBINFHSA-N	0	0	198.266	0.945	10	30		ACEERN
CC(C)C(=O)N(C)CCN(C)CC#N	1319976765	1170204412	/nfs/dbraw/zinc/20/44/12/1170204412.db2.gz	LNUHUWSZKOYNDI-UHFFFAOYSA-N	0	0	197.282	0.556	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)NCC)C1	1320307882	1170204439	/nfs/dbraw/zinc/20/44/39/1170204439.db2.gz	KWASKNWZSRLTES-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
N#CCNC(=O)/C=C/c1ccncn1	1320125912	1170205719	/nfs/dbraw/zinc/20/57/19/1170205719.db2.gz	CDCGWTRZARRZOY-OWOJBTEDSA-N	0	0	188.190	0.130	10	30		ACEERN
COC1CCC(=NNCC(N)=O)CC1	1320152011	1170205727	/nfs/dbraw/zinc/20/57/27/1170205727.db2.gz	BXLIZWIHOIXCAJ-UHFFFAOYSA-N	0	0	199.254	0.006	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)N(C)C)C1	1320031498	1170205810	/nfs/dbraw/zinc/20/58/10/1170205810.db2.gz	PHOUKQDBHUJPHV-VIFPVBQESA-N	0	0	198.266	0.945	10	30		ACEERN
C[C@@H](CCNCC#N)NC(=O)C1CC1	1320330178	1170207372	/nfs/dbraw/zinc/20/73/72/1170207372.db2.gz	ZYXSJZSWRMUTSV-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C=CC[N@@H+](C)[C@H]1CCN(C2CC2)C1=O	1320582610	1170209272	/nfs/dbraw/zinc/20/92/72/1170209272.db2.gz	FXWBJZCUKRZENQ-JTQLQIEISA-N	0	0	194.278	0.868	10	30		ACEERN
Cc1cc(CN(C)C(=O)CC#N)no1	1320223075	1170206263	/nfs/dbraw/zinc/20/62/63/1170206263.db2.gz	SCDIBCOFNYVZLX-UHFFFAOYSA-N	0	0	193.206	0.855	10	30		ACEERN
N#CC1(C(=O)N2CC(CO)C2)CCC1	1320432467	1170206858	/nfs/dbraw/zinc/20/68/58/1170206858.db2.gz	PZBWDJFKMCXTLY-UHFFFAOYSA-N	0	0	194.234	0.131	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccc(C#N)nc1	1320426118	1170207034	/nfs/dbraw/zinc/20/70/34/1170207034.db2.gz	IUARJSBOFMAEOI-QMMMGPOBSA-N	0	0	199.213	0.705	10	30		ACEERN
C=CC[N@@H+](C)[C@@H]1CCN(C2CC2)C1=O	1320582611	1170207240	/nfs/dbraw/zinc/20/72/40/1170207240.db2.gz	FXWBJZCUKRZENQ-SNVBAGLBSA-N	0	0	194.278	0.868	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)n1ccnc1	1320695503	1170207383	/nfs/dbraw/zinc/20/73/83/1170207383.db2.gz	BIWVPTWKJDPTLM-VIFPVBQESA-N	0	0	191.234	0.536	10	30		ACEERN
CN(CC#N)C(=O)CCCCC(N)=O	1320612589	1170207499	/nfs/dbraw/zinc/20/74/99/1170207499.db2.gz	RTTMSWXOMXFXQS-UHFFFAOYSA-N	0	0	197.238	0.014	10	30		ACEERN
CCCC(=O)N[C@H](C)CCNCC#N	1320331597	1170207629	/nfs/dbraw/zinc/20/76/29/1170207629.db2.gz	FZYICSMPEBHZCD-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)n1ccnc1	1320695502	1170207912	/nfs/dbraw/zinc/20/79/12/1170207912.db2.gz	BIWVPTWKJDPTLM-SECBINFHSA-N	0	0	191.234	0.536	10	30		ACEERN
C[C@H](CCNCC#N)NC(=O)C1CC1	1320330177	1170208016	/nfs/dbraw/zinc/20/80/16/1170208016.db2.gz	ZYXSJZSWRMUTSV-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CCN(C)C(=O)c1cc[n+]([O-])cc1	1320706218	1170208323	/nfs/dbraw/zinc/20/83/23/1170208323.db2.gz	COEMSGLXRUAYSK-UHFFFAOYSA-N	0	0	190.202	0.025	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccc(C#N)nc1	1320426117	1170208617	/nfs/dbraw/zinc/20/86/17/1170208617.db2.gz	IUARJSBOFMAEOI-MRVPVSSYSA-N	0	0	199.213	0.705	10	30		ACEERN
CC(C)c1nnc(NC(=O)CC#N)[nH]1	1320371233	1170208752	/nfs/dbraw/zinc/20/87/52/1170208752.db2.gz	NLTXHOVNWFSSCI-UHFFFAOYSA-N	0	0	193.210	0.780	10	30		ACEERN
CCCC(=O)N[C@@H](C)CCNCC#N	1320331598	1170209136	/nfs/dbraw/zinc/20/91/36/1170209136.db2.gz	FZYICSMPEBHZCD-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
CCN(CCNCC#N)C(=O)C1CC1	1320660359	1170209221	/nfs/dbraw/zinc/20/92/21/1170209221.db2.gz	NJHOYTMGWNWNSD-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
COc1nn(C)cc1NC(=O)CC#N	1321004954	1170209612	/nfs/dbraw/zinc/20/96/12/1170209612.db2.gz	JEZJEFRXQSUSON-UHFFFAOYSA-N	0	0	194.194	0.281	10	30		ACEERN
CC(C)(C(=O)NCC#N)c1c[nH]cn1	1321037245	1170209730	/nfs/dbraw/zinc/20/97/30/1170209730.db2.gz	ONBHQAPFKPIVJW-UHFFFAOYSA-N	0	0	192.222	0.327	10	30		ACEERN
CC#CC(=O)Nc1c(C)nn(C)c1C	1320772011	1170210189	/nfs/dbraw/zinc/21/01/89/1170210189.db2.gz	HQTKONNGFFVQIS-UHFFFAOYSA-N	0	0	191.234	0.999	10	30		ACEERN
CC(=Nn1cnnc1)c1cc(C)on1	1320988679	1170210287	/nfs/dbraw/zinc/21/02/87/1170210287.db2.gz	HUHBRTQGBZBJSS-UHFFFAOYSA-N	0	0	191.194	0.847	10	30		ACEERN
C#CCN(C)C(=O)c1cncnc1C	1320816273	1170210660	/nfs/dbraw/zinc/21/06/60/1170210660.db2.gz	CZUIZDPJUIYDEZ-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@@H](OC)C1	1320985236	1170211306	/nfs/dbraw/zinc/21/13/06/1170211306.db2.gz	ZYRWBWKDUJTSEH-RKDXNWHRSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@H](OC)C1	1320985235	1170211637	/nfs/dbraw/zinc/21/16/37/1170211637.db2.gz	ZYRWBWKDUJTSEH-IUCAKERBSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@@H](OC)C1	1320985234	1170212085	/nfs/dbraw/zinc/21/20/85/1170212085.db2.gz	ZYRWBWKDUJTSEH-DTWKUNHWSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@H](OC)C1	1320985233	1170212252	/nfs/dbraw/zinc/21/22/52/1170212252.db2.gz	ZYRWBWKDUJTSEH-BDAKNGLRSA-N	0	0	196.250	0.486	10	30		ACEERN
CCC(=O)NC/C=C/CNCC#N	1320941585	1170212413	/nfs/dbraw/zinc/21/24/13/1170212413.db2.gz	OEISFNGOTDANOK-ONEGZZNKSA-N	0	0	181.239	0.182	10	30		ACEERN
C#CCCNC(=O)CCCCC(N)=O	1320796417	1170212460	/nfs/dbraw/zinc/21/24/60/1170212460.db2.gz	GSAVEBCUUIRQLS-UHFFFAOYSA-N	0	0	196.250	0.172	10	30		ACEERN
CCC(=O)NC/C=C\CNCC#N	1320941578	1170212489	/nfs/dbraw/zinc/21/24/89/1170212489.db2.gz	OEISFNGOTDANOK-ARJAWSKDSA-N	0	0	181.239	0.182	10	30		ACEERN
C=CCN(C)C(=O)c1ccc[n+]([O-])c1	1321494858	1170212836	/nfs/dbraw/zinc/21/28/36/1170212836.db2.gz	HRHLFLGAJJCXMU-UHFFFAOYSA-N	0	0	192.218	0.578	10	30		ACEERN
C[C@@H](C#N)OC(=O)CCCCC(N)=O	1321565433	1170213088	/nfs/dbraw/zinc/21/30/88/1170213088.db2.gz	WMYXICJKVRMNEP-ZETCQYMHSA-N	0	0	198.222	0.487	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)[C@@H]1C[C@H]1C	1321618165	1170213685	/nfs/dbraw/zinc/21/36/85/1170213685.db2.gz	VEIUNDZGLIYQGQ-IWSPIJDZSA-N	0	0	195.266	0.260	10	30		ACEERN
C[C@H](C#N)OC(=O)CCCCC(N)=O	1321565432	1170213717	/nfs/dbraw/zinc/21/37/17/1170213717.db2.gz	WMYXICJKVRMNEP-SSDOTTSWSA-N	0	0	198.222	0.487	10	30		ACEERN
C#CCCNC(=O)c1cncnc1C	1321786835	1170214746	/nfs/dbraw/zinc/21/47/46/1170214746.db2.gz	VKKHIRWFILJTPE-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
CC(C)CC(=O)N[C@H](C)CNCC#N	1321452630	1170214974	/nfs/dbraw/zinc/21/49/74/1170214974.db2.gz	QNDKNGKFIXQJGS-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
COCC#CCn1ncc(C)cc1=O	1322162228	1170215570	/nfs/dbraw/zinc/21/55/70/1170215570.db2.gz	HMOBLUBAHGZJHX-UHFFFAOYSA-N	0	0	192.218	0.202	10	30		ACEERN
C#CCCOC(=O)c1cncnc1C	1322688714	1170219128	/nfs/dbraw/zinc/21/91/28/1170219128.db2.gz	HNDYGNOOCUFERI-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
CC(=O)N[C@H](CNCC#N)C1CC1	1322946905	1170219214	/nfs/dbraw/zinc/21/92/14/1170219214.db2.gz	YOCOJLKHWUUGHX-SECBINFHSA-N	0	0	181.239	0.014	10	30		ACEERN
CC(=O)N[C@@H](CNCC#N)C1CC1	1322946931	1170219340	/nfs/dbraw/zinc/21/93/40/1170219340.db2.gz	YOCOJLKHWUUGHX-VIFPVBQESA-N	0	0	181.239	0.014	10	30		ACEERN
Fc1ccc(C=Nn2cnnc2)cn1	1324209344	1170219839	/nfs/dbraw/zinc/21/98/39/1170219839.db2.gz	GKMINKCKRVLRMP-UHFFFAOYSA-N	0	0	191.169	0.694	10	30		ACEERN
CC(C)n1cc(CN(C)CC#N)nn1	1324142262	1170220382	/nfs/dbraw/zinc/22/03/82/1170220382.db2.gz	CNOSITXJCOZWES-UHFFFAOYSA-N	0	0	193.254	0.814	10	30		ACEERN
N#CCOC(=O)c1cc(C#N)ccn1	1323698142	1170220663	/nfs/dbraw/zinc/22/06/63/1170220663.db2.gz	ZZWRJWYZFXEMEY-UHFFFAOYSA-N	0	0	187.158	0.634	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)CC#N)C1	1324121026	1170220978	/nfs/dbraw/zinc/22/09/78/1170220978.db2.gz	MVRGKIFNGJWPMU-SECBINFHSA-N	0	0	194.234	0.704	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)CC#N)C1	1324121027	1170221361	/nfs/dbraw/zinc/22/13/61/1170221361.db2.gz	MVRGKIFNGJWPMU-VIFPVBQESA-N	0	0	194.234	0.704	10	30		ACEERN
COC1(C=NN2CCOCC2)CCC1	1324052196	1170221503	/nfs/dbraw/zinc/22/15/03/1170221503.db2.gz	YVNDCGXJRDPTQT-UHFFFAOYSA-N	0	0	198.266	0.874	10	30		ACEERN
C=CCN(C)C(=O)c1cc[n+]([O-])cc1	1324242219	1170221552	/nfs/dbraw/zinc/22/15/52/1170221552.db2.gz	IFODSRQAVJSNOZ-UHFFFAOYSA-N	0	0	192.218	0.578	10	30		ACEERN
N#CCCCn1cncc(C#N)c1=O	1323906633	1170221679	/nfs/dbraw/zinc/22/16/79/1170221679.db2.gz	FWNWCIWZOLRQOL-UHFFFAOYSA-N	0	0	188.190	0.419	10	30		ACEERN
CN(CC#N)Cc1nnc2n1CCC2	1323706532	1170221908	/nfs/dbraw/zinc/22/19/08/1170221908.db2.gz	GLEGMNFAECOZKE-UHFFFAOYSA-N	0	0	191.238	0.180	10	30		ACEERN
C#CCONC(=O)c1cncnc1C	1324269729	1170223833	/nfs/dbraw/zinc/22/38/33/1170223833.db2.gz	HPVYKAYLIYZQDT-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
C#CCN(CC(=O)N(C)C)CC1CC1	1324381529	1170223943	/nfs/dbraw/zinc/22/39/43/1170223943.db2.gz	IFVNUEBOEZKNPF-UHFFFAOYSA-N	0	0	194.278	0.420	10	30		ACEERN
CCC1(NC(=O)C=NOC)CC1	1324471800	1170224608	/nfs/dbraw/zinc/22/46/08/1170224608.db2.gz	BVUWAHHVUQXGPM-UHFFFAOYSA-N	0	0	170.212	0.677	10	30		ACEERN
C#CCCCNC(=O)N1CC(CO)C1	1324496282	1170224796	/nfs/dbraw/zinc/22/47/96/1170224796.db2.gz	RLJVKYBZLUWKTQ-UHFFFAOYSA-N	0	0	196.250	0.034	10	30		ACEERN
CON=CC(=O)N1CC[C@H]1C1CC1	1324789174	1170226627	/nfs/dbraw/zinc/22/66/27/1170226627.db2.gz	DJWHTVFYSYFOFI-QMMMGPOBSA-N	0	0	182.223	0.630	10	30		ACEERN
N#CC1(CC(=O)NCCCCO)CC1	1324553560	1170226665	/nfs/dbraw/zinc/22/66/65/1170226665.db2.gz	RVWUOGDCRSEXKI-UHFFFAOYSA-N	0	0	196.250	0.569	10	30		ACEERN
CON=CC(=O)N1CC[C@@H]1C1CC1	1324789172	1170226873	/nfs/dbraw/zinc/22/68/73/1170226873.db2.gz	DJWHTVFYSYFOFI-MRVPVSSYSA-N	0	0	182.223	0.630	10	30		ACEERN
C=C(C)CNN=C(C)[C@H]1COCCO1	1324648938	1170226889	/nfs/dbraw/zinc/22/68/89/1170226889.db2.gz	NGVWCCQMKBYWCZ-SNVBAGLBSA-N	0	0	198.266	0.943	10	30		ACEERN
C=C(C)CNN=C(C)[C@@H]1COCCO1	1324648937	1170227424	/nfs/dbraw/zinc/22/74/24/1170227424.db2.gz	NGVWCCQMKBYWCZ-JTQLQIEISA-N	0	0	198.266	0.943	10	30		ACEERN
CON=CC(=O)N1CC[C@H](F)C1	1324678281	1170227452	/nfs/dbraw/zinc/22/74/52/1170227452.db2.gz	DOQXZVXBDMAVRZ-LURJTMIESA-N	0	0	174.175	0.189	10	30		ACEERN
CC#CC(=O)N1CC(C)(OCC)C1	1324577452	1170227541	/nfs/dbraw/zinc/22/75/41/1170227541.db2.gz	SPZMDKMTNCDZSE-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C=CCOC(=O)c1cnn(C)c1OC	1325279690	1170228478	/nfs/dbraw/zinc/22/84/78/1170228478.db2.gz	XTFRWVYEBVSCKU-UHFFFAOYSA-N	0	0	196.206	0.772	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C=C)COC	1324849512	1170228560	/nfs/dbraw/zinc/22/85/60/1170228560.db2.gz	AESBQJBKBOYWGD-VIFPVBQESA-N	0	0	196.250	0.510	10	30		ACEERN
CC#CC(=O)N(C)Cc1noc(C)n1	1325217448	1170229935	/nfs/dbraw/zinc/22/99/35/1170229935.db2.gz	JPZNMJVKUTZBJF-UHFFFAOYSA-N	0	0	193.206	0.360	10	30		ACEERN
C#CCCNC(=O)N[C@H](C=C)COC	1324849511	1170230622	/nfs/dbraw/zinc/23/06/22/1170230622.db2.gz	AESBQJBKBOYWGD-SECBINFHSA-N	0	0	196.250	0.510	10	30		ACEERN
CC(=O)N1C[C@H](C)[C@H](CNCC#N)C1	1325477109	1170231987	/nfs/dbraw/zinc/23/19/87/1170231987.db2.gz	RBAZXQLNSMCZEH-WCBMZHEXSA-N	0	0	195.266	0.214	10	30		ACEERN
CC(=O)N1C[C@H](CNCC#N)[C@@H](C)C1	1325477110	1170232634	/nfs/dbraw/zinc/23/26/34/1170232634.db2.gz	RBAZXQLNSMCZEH-WPRPVWTQSA-N	0	0	195.266	0.214	10	30		ACEERN
CC(=O)N1C[C@@H](C)[C@@H](CNCC#N)C1	1325477108	1170233248	/nfs/dbraw/zinc/23/32/48/1170233248.db2.gz	RBAZXQLNSMCZEH-SCZZXKLOSA-N	0	0	195.266	0.214	10	30		ACEERN
CON=CC(=O)N1CC[C@@H](F)C1	1325280970	1170233783	/nfs/dbraw/zinc/23/37/83/1170233783.db2.gz	DOQXZVXBDMAVRZ-ZCFIWIBFSA-N	0	0	174.175	0.189	10	30		ACEERN
COCc1nocc1C(=O)OCC#N	1325882602	1170235573	/nfs/dbraw/zinc/23/55/73/1170235573.db2.gz	ATXADEGKILLVRE-UHFFFAOYSA-N	0	0	196.162	0.501	10	30		ACEERN
CC(=O)N1CC[C@@H](CCNCC#N)C1	1326163597	1170238344	/nfs/dbraw/zinc/23/83/44/1170238344.db2.gz	VZSMEUXXPJERIT-SNVBAGLBSA-N	0	0	195.266	0.358	10	30		ACEERN
N#CC1(CC(=O)Nn2cnnc2)CC1	1326316463	1170238407	/nfs/dbraw/zinc/23/84/07/1170238407.db2.gz	YHCNUQKNMBCXNC-UHFFFAOYSA-N	0	0	191.194	0.042	10	30		ACEERN
Cc1cc(C(=O)N(C)CC#N)cnn1	1326142989	1170238786	/nfs/dbraw/zinc/23/87/86/1170238786.db2.gz	HSXLCPSJGVPCJG-UHFFFAOYSA-N	0	0	190.206	0.381	10	30		ACEERN
Cc1nc(C)c(C=NOCC(N)=O)o1	1326110978	1170239827	/nfs/dbraw/zinc/23/98/27/1170239827.db2.gz	KHQPTWKKYSUZNK-UHFFFAOYSA-N	0	0	197.194	0.127	10	30		ACEERN
CC(=O)N1CC[C@H](CCNCC#N)C1	1326163596	1170240045	/nfs/dbraw/zinc/24/00/45/1170240045.db2.gz	VZSMEUXXPJERIT-JTQLQIEISA-N	0	0	195.266	0.358	10	30		ACEERN
O=C(NO)C1(CF)CCC1	1326674862	1170241529	/nfs/dbraw/zinc/24/15/29/1170241529.db2.gz	IYQRUPQSAHNNNU-UHFFFAOYSA-N	0	0	147.149	0.632	10	30		ACEERN
N#CCCCCC(=O)N1CC[C@H](O)C1	1326756727	1170241542	/nfs/dbraw/zinc/24/15/42/1170241542.db2.gz	ZORAWQUQMDFRRP-VIFPVBQESA-N	0	0	196.250	0.664	10	30		ACEERN
C=C(CO)C(=O)N1CC(C)(OCC)C1	1326587483	1170241709	/nfs/dbraw/zinc/24/17/09/1170241709.db2.gz	MAIDJEINRGCUSU-UHFFFAOYSA-N	0	0	199.250	0.172	10	30		ACEERN
COC1(C=Nn2ccnn2)CCC1	1326636352	1170242878	/nfs/dbraw/zinc/24/28/78/1170242878.db2.gz	GXAFHXJMDGGLCV-UHFFFAOYSA-N	0	0	180.211	0.681	10	30		ACEERN
N#CCCCCC(=O)NCCCO	1326778352	1170243000	/nfs/dbraw/zinc/24/30/00/1170243000.db2.gz	WUUGEBHQAXUIPW-UHFFFAOYSA-N	0	0	184.239	0.569	10	30		ACEERN
N#CCCCCC(=O)NCCCCO	1326755822	1170243087	/nfs/dbraw/zinc/24/30/87/1170243087.db2.gz	HJAYGGDGWLIHTF-UHFFFAOYSA-N	0	0	198.266	0.959	10	30		ACEERN
CNC(=O)CCCCC#N	1327066740	1170243657	/nfs/dbraw/zinc/24/36/57/1170243657.db2.gz	FHLQVMOCLXPLAD-UHFFFAOYSA-N	0	0	140.186	0.816	10	30		ACEERN
C[C@H](CO)NC(=O)CCCCC#N	1327080003	1170244290	/nfs/dbraw/zinc/24/42/90/1170244290.db2.gz	MBZVSHOPWPJKPJ-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H](CC#N)C(=O)OC[C@H](C)CO	1327137666	1170248647	/nfs/dbraw/zinc/24/86/47/1170248647.db2.gz	RTRYGAOWFCXXFV-SFYZADRCSA-N	0	0	185.223	0.708	10	30		ACEERN
C[C@@H](CO)COC(=O)[C@@H](C)CC#N	1327137667	1170246365	/nfs/dbraw/zinc/24/63/65/1170246365.db2.gz	RTRYGAOWFCXXFV-YUMQZZPRSA-N	0	0	185.223	0.708	10	30		ACEERN
CC[C@@H](OC(=O)[C@@H](C)CC#N)C(N)=O	1327137691	1170246946	/nfs/dbraw/zinc/24/69/46/1170246946.db2.gz	SFAZFOMFUNDHIX-NKWVEPMBSA-N	0	0	198.222	0.343	10	30		ACEERN
CC[C@H](OC(=O)[C@@H](C)CC#N)C(N)=O	1327137690	1170247120	/nfs/dbraw/zinc/24/71/20/1170247120.db2.gz	SFAZFOMFUNDHIX-BQBZGAKWSA-N	0	0	198.222	0.343	10	30		ACEERN
C[C@H](CO)COC(=O)[C@H](C)CC#N	1327137622	1170247764	/nfs/dbraw/zinc/24/77/64/1170247764.db2.gz	RTRYGAOWFCXXFV-HTQZYQBOSA-N	0	0	185.223	0.708	10	30		ACEERN
N#CCC1(COC(=O)CC(N)=O)CC1	1327144830	1170247825	/nfs/dbraw/zinc/24/78/25/1170247825.db2.gz	FVLJWIQRSPLSAU-UHFFFAOYSA-N	0	0	196.206	0.099	10	30		ACEERN
CC[C@@H](OC(=O)[C@H](C)CC#N)C(N)=O	1327137692	1170248057	/nfs/dbraw/zinc/24/80/57/1170248057.db2.gz	SFAZFOMFUNDHIX-RNFRBKRXSA-N	0	0	198.222	0.343	10	30		ACEERN
C[C@@H](CO)COC(=O)[C@H](C)CC#N	1327137624	1170248254	/nfs/dbraw/zinc/24/82/54/1170248254.db2.gz	RTRYGAOWFCXXFV-JGVFFNPUSA-N	0	0	185.223	0.708	10	30		ACEERN
CC[C@H](OC(=O)[C@H](C)CC#N)C(N)=O	1327137693	1170248311	/nfs/dbraw/zinc/24/83/11/1170248311.db2.gz	SFAZFOMFUNDHIX-RQJHMYQMSA-N	0	0	198.222	0.343	10	30		ACEERN
CCN(C[C@H]1CNC(=O)C1)[C@H](C)C#N	1327548199	1170249586	/nfs/dbraw/zinc/24/95/86/1170249586.db2.gz	CSSULMBEUIYZSU-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
CO[C@@H]1CC[C@@H](C(=O)OCC#N)C1	1327549081	1170249742	/nfs/dbraw/zinc/24/97/42/1170249742.db2.gz	CASNMQOWNQZUQS-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
CCNC(=O)COC(=O)[C@@H](C)CC#N	1327506961	1170249806	/nfs/dbraw/zinc/24/98/06/1170249806.db2.gz	WPFVJPKDCPULOM-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
CCN(C[C@H]1CNC(=O)C1)[C@@H](C)C#N	1327548197	1170250271	/nfs/dbraw/zinc/25/02/71/1170250271.db2.gz	CSSULMBEUIYZSU-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CCN(C[C@@H]1CNC(=O)C1)[C@@H](C)C#N	1327548198	1170250465	/nfs/dbraw/zinc/25/04/65/1170250465.db2.gz	CSSULMBEUIYZSU-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
CCN(C[C@@H]1CNC(=O)C1)[C@H](C)C#N	1327548196	1170250685	/nfs/dbraw/zinc/25/06/85/1170250685.db2.gz	CSSULMBEUIYZSU-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CO[C@@H]1CC[C@H](C(=O)OCC#N)C1	1327549082	1170250791	/nfs/dbraw/zinc/25/07/91/1170250791.db2.gz	CASNMQOWNQZUQS-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
C=CC[N@H+](C)CCOCC(=O)[O-]	1327323361	1170251276	/nfs/dbraw/zinc/25/12/76/1170251276.db2.gz	NIOJAZKLOHQYSI-UHFFFAOYSA-N	0	0	173.212	0.205	10	30		ACEERN
CO[C@H]1CC[C@@H](C(=O)OCC#N)C1	1327549083	1170251311	/nfs/dbraw/zinc/25/13/11/1170251311.db2.gz	CASNMQOWNQZUQS-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
CCNC(=O)COC(=O)[C@H](C)CC#N	1327506957	1170251452	/nfs/dbraw/zinc/25/14/52/1170251452.db2.gz	WPFVJPKDCPULOM-SSDOTTSWSA-N	0	0	198.222	0.215	10	30		ACEERN
CO[C@H]1CC[C@H](C(=O)OCC#N)C1	1327549084	1170251548	/nfs/dbraw/zinc/25/15/48/1170251548.db2.gz	CASNMQOWNQZUQS-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
COCC#CC(=O)N[C@H](C#N)C1CC1	1327878360	1170254765	/nfs/dbraw/zinc/25/47/65/1170254765.db2.gz	PJSPPYABSNRRLB-SECBINFHSA-N	0	0	192.218	0.055	10	30		ACEERN
C=CCN(CC=C)C(=O)C#CCOC	1327745144	1170254435	/nfs/dbraw/zinc/25/44/35/1170254435.db2.gz	GVOHPHOELHZLRY-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
C#CCN(C)Cc1cn(C(C)C)nn1	1327729213	1170254832	/nfs/dbraw/zinc/25/48/32/1170254832.db2.gz	CMHBMYPKSFOHNH-UHFFFAOYSA-N	0	0	192.266	0.924	10	30		ACEERN
N#CCNC(=O)CCc1ccon1	1327829560	1170255116	/nfs/dbraw/zinc/25/51/16/1170255116.db2.gz	GGWPNGARRWDAEJ-UHFFFAOYSA-N	0	0	179.179	0.247	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCNC(=O)CC1	1327798197	1170256013	/nfs/dbraw/zinc/25/60/13/1170256013.db2.gz	SOFVHQQPSUPCCE-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCNC(=O)[C@H]1CCNC(=O)CC1	1327798196	1170256336	/nfs/dbraw/zinc/25/63/36/1170256336.db2.gz	SOFVHQQPSUPCCE-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC(O)CC1	1328108937	1170259070	/nfs/dbraw/zinc/25/90/70/1170259070.db2.gz	VTUDXBFVDNGUSU-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC(O)CC1	1328108938	1170260138	/nfs/dbraw/zinc/26/01/38/1170260138.db2.gz	VTUDXBFVDNGUSU-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
CCCONC(=O)[C@@H](C)CC#N	1328356217	1170260535	/nfs/dbraw/zinc/26/05/35/1170260535.db2.gz	RUWQOBDSZAZLRA-ZETCQYMHSA-N	0	0	170.212	0.994	10	30		ACEERN
COCC#CC(=O)N1C[C@@H](C)[C@@H](C)C1	1328454442	1170260965	/nfs/dbraw/zinc/26/09/65/1170260965.db2.gz	COFJPFWQHUTUAC-AOOOYVTPSA-N	0	0	195.262	0.751	10	30		ACEERN
COCC#CC(=O)N[C@H]1CC12CC2	1328417151	1170261482	/nfs/dbraw/zinc/26/14/82/1170261482.db2.gz	NFYZFEPFOMTNMV-QMMMGPOBSA-N	0	0	179.219	0.305	10	30		ACEERN
CCCONC(=O)[C@H](C)CC#N	1328356216	1170261874	/nfs/dbraw/zinc/26/18/74/1170261874.db2.gz	RUWQOBDSZAZLRA-SSDOTTSWSA-N	0	0	170.212	0.994	10	30		ACEERN
COCC#CC(=O)N1C[C@@H](C)[C@H](C)C1	1328454444	1170261997	/nfs/dbraw/zinc/26/19/97/1170261997.db2.gz	COFJPFWQHUTUAC-NXEZZACHSA-N	0	0	195.262	0.751	10	30		ACEERN
COC(OC)[C@@H](C)NC(=O)CC#N	1328385659	1170262122	/nfs/dbraw/zinc/26/21/22/1170262122.db2.gz	ZLSBDGAKIPAKAU-ZCFIWIBFSA-N	0	0	186.211	0.024	10	30		ACEERN
COCC#CC(=O)N1C[C@H](C)[C@@H](C)C1	1328454446	1170262648	/nfs/dbraw/zinc/26/26/48/1170262648.db2.gz	COFJPFWQHUTUAC-UWVGGRQHSA-N	0	0	195.262	0.751	10	30		ACEERN
COCC#CC(=O)N1CC[C@H]1C1CC1	1328402484	1170262701	/nfs/dbraw/zinc/26/27/01/1170262701.db2.gz	NMSOSQCHVLRGJM-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
COC(OC)[C@H](C)NC(=O)CC#N	1328385658	1170262733	/nfs/dbraw/zinc/26/27/33/1170262733.db2.gz	ZLSBDGAKIPAKAU-LURJTMIESA-N	0	0	186.211	0.024	10	30		ACEERN
C=C(C)C[N@H+](C)CCOCC(=O)[O-]	1328466285	1170263105	/nfs/dbraw/zinc/26/31/05/1170263105.db2.gz	UTPSWTMWLKGKAS-UHFFFAOYSA-N	0	0	187.239	0.596	10	30		ACEERN
COCC#CC(=O)N1CC[C@@H]1C1CC1	1328402485	1170263123	/nfs/dbraw/zinc/26/31/23/1170263123.db2.gz	NMSOSQCHVLRGJM-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
CC(=Nn1cnnc1)c1cnccn1	1328473675	1170263128	/nfs/dbraw/zinc/26/31/28/1170263128.db2.gz	GPMQWZAUKBYRNQ-UHFFFAOYSA-N	0	0	188.194	0.340	10	30		ACEERN
COCC#CC(=O)N[C@@H]1CC12CC2	1328417149	1170263287	/nfs/dbraw/zinc/26/32/87/1170263287.db2.gz	NFYZFEPFOMTNMV-MRVPVSSYSA-N	0	0	179.219	0.305	10	30		ACEERN
O=C(NO)[C@@H]1CCc2nc[nH]c2C1	1328571488	1170263678	/nfs/dbraw/zinc/26/36/78/1170263678.db2.gz	HWCCTZBBLOLYSE-RXMQYKEDSA-N	0	0	181.195	0.020	10	30		ACEERN
O=C(NO)[C@H]1CCc2nc[nH]c2C1	1328571489	1170264064	/nfs/dbraw/zinc/26/40/64/1170264064.db2.gz	HWCCTZBBLOLYSE-YFKPBYRVSA-N	0	0	181.195	0.020	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(CF)CCC1	1328725861	1170264819	/nfs/dbraw/zinc/26/48/19/1170264819.db2.gz	YZUQNUDPSJPGOW-MRVPVSSYSA-N	0	0	199.225	0.237	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(CF)CCC1	1328725862	1170264871	/nfs/dbraw/zinc/26/48/71/1170264871.db2.gz	YZUQNUDPSJPGOW-QMMMGPOBSA-N	0	0	199.225	0.237	10	30		ACEERN
C#CCN(C(=O)C#CCOC)C1CC1	1328701516	1170264899	/nfs/dbraw/zinc/26/48/99/1170264899.db2.gz	COQXALQMJONLIG-UHFFFAOYSA-N	0	0	191.230	0.260	10	30		ACEERN
CC[C@H]1CCN(C(=O)C#CCOC)C1	1329127305	1170265903	/nfs/dbraw/zinc/26/59/03/1170265903.db2.gz	BSFXFMPXGXZEHD-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
CC[C@@H]1CCN(C(=O)C#CCOC)C1	1329127307	1170266235	/nfs/dbraw/zinc/26/62/35/1170266235.db2.gz	BSFXFMPXGXZEHD-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C=C(C)CN(C)C(=O)C#CCOC	1329086043	1170266553	/nfs/dbraw/zinc/26/65/53/1170266553.db2.gz	CQPRKGBJTBRMCL-UHFFFAOYSA-N	0	0	181.235	0.671	10	30		ACEERN
C=CC[C@@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O	1329150467	1170266706	/nfs/dbraw/zinc/26/67/06/1170266706.db2.gz	WYQQOPKOVUWKHJ-GJMOJQLCSA-N	0	0	194.234	0.891	10	30		ACEERN
C=CC[C@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O	1329150466	1170266794	/nfs/dbraw/zinc/26/67/94/1170266794.db2.gz	WYQQOPKOVUWKHJ-BWZBUEFSSA-N	0	0	194.234	0.891	10	30		ACEERN
Cc1cn2c(n1)C[C@H](C(=O)NO)CC2	1329267977	1170267763	/nfs/dbraw/zinc/26/77/63/1170267763.db2.gz	OUQZBENUESXQMB-SSDOTTSWSA-N	0	0	195.222	0.259	10	30		ACEERN
Cc1cn2c(n1)C[C@@H](C(=O)NO)CC2	1329267979	1170267772	/nfs/dbraw/zinc/26/77/72/1170267772.db2.gz	OUQZBENUESXQMB-ZETCQYMHSA-N	0	0	195.222	0.259	10	30		ACEERN
C=CCn1cc(-c2nnc(C)o2)nn1	1329276166	1170267816	/nfs/dbraw/zinc/26/78/16/1170267816.db2.gz	DPWQRINSJHQGQQ-UHFFFAOYSA-N	0	0	191.194	0.823	10	30		ACEERN
COCC#CC(=O)NCC(C)(C)F	1329543420	1170268180	/nfs/dbraw/zinc/26/81/80/1170268180.db2.gz	AYNBIRGJMNCIAU-UHFFFAOYSA-N	0	0	187.214	0.501	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCCCO	1329467386	1170268735	/nfs/dbraw/zinc/26/87/35/1170268735.db2.gz	ABHXKMDXUDKLFT-ZETCQYMHSA-N	0	0	171.196	0.462	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@H]1C[C@@H](O)C1	1329570955	1170268953	/nfs/dbraw/zinc/26/89/53/1170268953.db2.gz	ZCXUZLTXLWWMSE-HLTSFMKQSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)OCCC1(O)CC1	1329469289	1170269025	/nfs/dbraw/zinc/26/90/25/1170269025.db2.gz	KIUAMEMVNGKHEW-MRVPVSSYSA-N	0	0	197.234	0.994	10	30		ACEERN
N#CCCNC(=O)COCC(F)F	1329418292	1170269712	/nfs/dbraw/zinc/26/97/12/1170269712.db2.gz	XWXQYGQUXUUWSM-UHFFFAOYSA-N	0	0	192.165	0.298	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCCC1(O)CC1	1329469290	1170269748	/nfs/dbraw/zinc/26/97/48/1170269748.db2.gz	KIUAMEMVNGKHEW-QMMMGPOBSA-N	0	0	197.234	0.994	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@H]1C[C@@H](O)C1	1329570957	1170270367	/nfs/dbraw/zinc/27/03/67/1170270367.db2.gz	ZCXUZLTXLWWMSE-XHNCKOQMSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)OCCCO	1329467384	1170270410	/nfs/dbraw/zinc/27/04/10/1170270410.db2.gz	ABHXKMDXUDKLFT-SSDOTTSWSA-N	0	0	171.196	0.462	10	30		ACEERN
CCN(C(=O)OC)[C@@H](C)C#N	1329722498	1170270877	/nfs/dbraw/zinc/27/08/77/1170270877.db2.gz	GZYCOTLOINPZKO-LURJTMIESA-N	0	0	156.185	0.987	10	30		ACEERN
O=C(Cn1ccc(C(F)F)n1)NO	1329628899	1170270961	/nfs/dbraw/zinc/27/09/61/1170270961.db2.gz	VIULACQTWQJDAL-UHFFFAOYSA-N	0	0	191.137	0.326	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCn2cncc21	1329683037	1170271127	/nfs/dbraw/zinc/27/11/27/1170271127.db2.gz	IAEYHJKJIFVTSJ-SSDOTTSWSA-N	0	0	190.206	0.358	10	30		ACEERN
CCN(C(=O)OC)[C@H](C)C#N	1329722501	1170272164	/nfs/dbraw/zinc/27/21/64/1170272164.db2.gz	GZYCOTLOINPZKO-ZCFIWIBFSA-N	0	0	156.185	0.987	10	30		ACEERN
C=C(C)CN1NC(=O)CCC1=O	1329633760	1170272213	/nfs/dbraw/zinc/27/22/13/1170272213.db2.gz	VPBQQSYMWQFXLW-UHFFFAOYSA-N	0	0	168.196	0.216	10	30		ACEERN
N#CCC(=O)N[C@H]1CCn2cncc21	1329683038	1170272673	/nfs/dbraw/zinc/27/26/73/1170272673.db2.gz	IAEYHJKJIFVTSJ-ZETCQYMHSA-N	0	0	190.206	0.358	10	30		ACEERN
CC#CC(=O)N(C)Cc1nc(C)no1	1329932987	1170273325	/nfs/dbraw/zinc/27/33/25/1170273325.db2.gz	ICBVWIQPASIVKO-UHFFFAOYSA-N	0	0	193.206	0.360	10	30		ACEERN
C[C@@H](NC(=O)CCCCC#N)C(N)=O	1329884271	1170273499	/nfs/dbraw/zinc/27/34/99/1170273499.db2.gz	QSKOJBNXQGNEHU-SSDOTTSWSA-N	0	0	197.238	0.060	10	30		ACEERN
CN(CCO)C(=O)CCCCC#N	1329918105	1170274415	/nfs/dbraw/zinc/27/44/15/1170274415.db2.gz	LTABGRFIUBWHIT-UHFFFAOYSA-N	0	0	184.239	0.521	10	30		ACEERN
C[C@H](NC(=O)CCCCC#N)C(N)=O	1329884272	1170274875	/nfs/dbraw/zinc/27/48/75/1170274875.db2.gz	QSKOJBNXQGNEHU-ZETCQYMHSA-N	0	0	197.238	0.060	10	30		ACEERN
C=C(CO)C(=O)N1CC(OC(C)C)C1	1329879020	1170275002	/nfs/dbraw/zinc/27/50/02/1170275002.db2.gz	DYLOXUQPGRFBDI-UHFFFAOYSA-N	0	0	199.250	0.171	10	30		ACEERN
O=C1OCCN1N=Cc1cncnc1	1330141831	1170276118	/nfs/dbraw/zinc/27/61/18/1170276118.db2.gz	DRYNTKVUUMTWSX-UHFFFAOYSA-N	0	0	192.178	0.263	10	30		ACEERN
CC1(C)CC(=O)NN(CCC#N)C1=O	1330066887	1170276170	/nfs/dbraw/zinc/27/61/70/1170276170.db2.gz	HBSQHWSHSUNBSB-UHFFFAOYSA-N	0	0	195.222	0.190	10	30		ACEERN
CC(C)(C(=O)OCC#N)n1cccn1	1330249383	1170276205	/nfs/dbraw/zinc/27/62/05/1170276205.db2.gz	LRBWXMBIZNYOFO-UHFFFAOYSA-N	0	0	193.206	0.685	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCCCCO	1330230702	1170276322	/nfs/dbraw/zinc/27/63/22/1170276322.db2.gz	LGFLBGMVYTYSEO-QMMMGPOBSA-N	0	0	185.223	0.852	10	30		ACEERN
C[C@@H](CC#N)C(=O)O[C@H](C)C#N	1330230361	1170276872	/nfs/dbraw/zinc/27/68/72/1170276872.db2.gz	HAKQBNAXFUJEFS-NKWVEPMBSA-N	0	0	166.180	0.991	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCc1nc[nH]n1	1330232974	1170277223	/nfs/dbraw/zinc/27/72/23/1170277223.db2.gz	UMEOCKNDAQRCDU-LURJTMIESA-N	0	0	194.194	0.398	10	30		ACEERN
C[C@H](CC#N)C(=O)NCC#N	1330238133	1170277378	/nfs/dbraw/zinc/27/73/78/1170277378.db2.gz	QQHNUZGHLUQYSP-ZCFIWIBFSA-N	0	0	151.169	0.176	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC#N	1330238130	1170277521	/nfs/dbraw/zinc/27/75/21/1170277521.db2.gz	QQHNUZGHLUQYSP-LURJTMIESA-N	0	0	151.169	0.176	10	30		ACEERN
C[C@H](CC#N)C(=O)OCc1nc[nH]n1	1330232977	1170277588	/nfs/dbraw/zinc/27/75/88/1170277588.db2.gz	UMEOCKNDAQRCDU-ZCFIWIBFSA-N	0	0	194.194	0.398	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@H](C)CC#N	1330230362	1170277643	/nfs/dbraw/zinc/27/76/43/1170277643.db2.gz	HAKQBNAXFUJEFS-RNFRBKRXSA-N	0	0	166.180	0.991	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@H](C)CC#N	1330230364	1170277993	/nfs/dbraw/zinc/27/79/93/1170277993.db2.gz	HAKQBNAXFUJEFS-RQJHMYQMSA-N	0	0	166.180	0.991	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@@H](C)CC#N	1330230356	1170278048	/nfs/dbraw/zinc/27/80/48/1170278048.db2.gz	HAKQBNAXFUJEFS-BQBZGAKWSA-N	0	0	166.180	0.991	10	30		ACEERN
C[C@H](CC#N)C(=O)OCCCCO	1330230701	1170278214	/nfs/dbraw/zinc/27/82/14/1170278214.db2.gz	LGFLBGMVYTYSEO-MRVPVSSYSA-N	0	0	185.223	0.852	10	30		ACEERN
C#CCCCNC(=O)C1CC(C)(O)C1	1330572390	1170279105	/nfs/dbraw/zinc/27/91/05/1170279105.db2.gz	PVQJJZFIKNJCCL-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)N(CC(C)=O)C(C)C	1330574775	1170280530	/nfs/dbraw/zinc/28/05/30/1170280530.db2.gz	BNIQYYYJLRCOMM-UHFFFAOYSA-N	0	0	181.235	0.836	10	30		ACEERN
C#C[C@H](CO)Nc1nc(C)ncc1C	1330667924	1170281682	/nfs/dbraw/zinc/28/16/82/1170281682.db2.gz	YUQZUZMUICQFNQ-SECBINFHSA-N	0	0	191.234	0.499	10	30		ACEERN
C#CCO[C@H](C)C(=O)N(OC)C(C)C	1330701471	1170282217	/nfs/dbraw/zinc/28/22/17/1170282217.db2.gz	CZPUZHWLTHTUHO-SECBINFHSA-N	0	0	199.250	0.823	10	30		ACEERN
C=CCO[C@H]1CCN(CC(C)=O)C1	1330671240	1170282232	/nfs/dbraw/zinc/28/22/32/1170282232.db2.gz	FFVHDILNDJWHIK-JTQLQIEISA-N	0	0	183.251	0.852	10	30		ACEERN
C#C[C@@H](CO)Nc1nc(C)ncc1C	1330667926	1170282652	/nfs/dbraw/zinc/28/26/52/1170282652.db2.gz	YUQZUZMUICQFNQ-VIFPVBQESA-N	0	0	191.234	0.499	10	30		ACEERN
C=CCO[C@@H]1CCN(CC(C)=O)C1	1330671241	1170283198	/nfs/dbraw/zinc/28/31/98/1170283198.db2.gz	FFVHDILNDJWHIK-SNVBAGLBSA-N	0	0	183.251	0.852	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N(OC)C(C)C	1330701472	1170283624	/nfs/dbraw/zinc/28/36/24/1170283624.db2.gz	CZPUZHWLTHTUHO-VIFPVBQESA-N	0	0	199.250	0.823	10	30		ACEERN
C=CCON=C(C)[C@H]1COCCO1	1330721991	1170284561	/nfs/dbraw/zinc/28/45/61/1170284561.db2.gz	TVFMGVSGATXBKU-SECBINFHSA-N	0	0	185.223	0.980	10	30		ACEERN
CC(=NN1CCC1)[C@H]1COCCO1	1330729349	1170284636	/nfs/dbraw/zinc/28/46/36/1170284636.db2.gz	WRUGBUNYSCBBSU-SECBINFHSA-N	0	0	184.239	0.483	10	30		ACEERN
C=CCON=C(C)[C@@H]1COCCO1	1330721992	1170284682	/nfs/dbraw/zinc/28/46/82/1170284682.db2.gz	TVFMGVSGATXBKU-VIFPVBQESA-N	0	0	185.223	0.980	10	30		ACEERN
CC(=NN1CCC1)[C@@H]1COCCO1	1330729352	1170284843	/nfs/dbraw/zinc/28/48/43/1170284843.db2.gz	WRUGBUNYSCBBSU-VIFPVBQESA-N	0	0	184.239	0.483	10	30		ACEERN
C=CC[C@H](C)OC(=O)[C@H]1CNC(=O)N1	1331084799	1170285908	/nfs/dbraw/zinc/28/59/08/1170285908.db2.gz	DGWCOCADIVPKQR-NKWVEPMBSA-N	0	0	198.222	0.176	10	30		ACEERN
C=CC[C@@H](C)OC(=O)[C@H]1CNC(=O)N1	1331084800	1170285955	/nfs/dbraw/zinc/28/59/55/1170285955.db2.gz	DGWCOCADIVPKQR-RNFRBKRXSA-N	0	0	198.222	0.176	10	30		ACEERN
COCC#CC(=O)N1CC2CC1(C)C2	1330991204	1170286346	/nfs/dbraw/zinc/28/63/46/1170286346.db2.gz	UBQRRJYZVVXGMG-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
C=CC[C@H](C)OC(=O)[C@@H]1CNC(=O)N1	1331084798	1170286364	/nfs/dbraw/zinc/28/63/64/1170286364.db2.gz	DGWCOCADIVPKQR-BQBZGAKWSA-N	0	0	198.222	0.176	10	30		ACEERN
O=C(NO)c1cccc2c1COCC2	1331032819	1170286370	/nfs/dbraw/zinc/28/63/70/1170286370.db2.gz	AKSNFYYCGPTXBK-UHFFFAOYSA-N	0	0	193.202	0.878	10	30		ACEERN
C=CC[C@@H](C)OC(=O)[C@@H]1CNC(=O)N1	1331084801	1170286676	/nfs/dbraw/zinc/28/66/76/1170286676.db2.gz	DGWCOCADIVPKQR-RQJHMYQMSA-N	0	0	198.222	0.176	10	30		ACEERN
C=CC[C@@H](C)OC(=O)[C@@H](O)COC	1331116661	1170288152	/nfs/dbraw/zinc/28/81/52/1170288152.db2.gz	VGIRIRROHIFKGB-SFYZADRCSA-N	0	0	188.223	0.502	10	30		ACEERN
C=CC[C@@H](C)OC(=O)[C@H](O)COC	1331116659	1170288245	/nfs/dbraw/zinc/28/82/45/1170288245.db2.gz	VGIRIRROHIFKGB-HTQZYQBOSA-N	0	0	188.223	0.502	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCOC(N)=O	1331153049	1170288326	/nfs/dbraw/zinc/28/83/26/1170288326.db2.gz	IYQYBZCRQKJPMJ-ZCFIWIBFSA-N	0	0	199.210	0.162	10	30		ACEERN
C=CC[C@H](C)OC(=O)[C@@H](O)COC	1331116662	1170288435	/nfs/dbraw/zinc/28/84/35/1170288435.db2.gz	VGIRIRROHIFKGB-YUMQZZPRSA-N	0	0	188.223	0.502	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCOC(N)=O	1331153047	1170288510	/nfs/dbraw/zinc/28/85/10/1170288510.db2.gz	IYQYBZCRQKJPMJ-LURJTMIESA-N	0	0	199.210	0.162	10	30		ACEERN
C=CC[C@H](C)OC(=O)[C@H](O)COC	1331116660	1170288770	/nfs/dbraw/zinc/28/87/70/1170288770.db2.gz	VGIRIRROHIFKGB-JGVFFNPUSA-N	0	0	188.223	0.502	10	30		ACEERN
C#CCNC(=O)[C@H](OCC)C(C)C	1331277824	1170289328	/nfs/dbraw/zinc/28/93/28/1170289328.db2.gz	SCTNIDPDLGEIGU-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCNC(=O)[C@@H](OCC)C(C)C	1331277825	1170289466	/nfs/dbraw/zinc/28/94/66/1170289466.db2.gz	SCTNIDPDLGEIGU-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCNC(=O)c1coc(OC)n1	1331277208	1170289836	/nfs/dbraw/zinc/28/98/36/1170289836.db2.gz	HSHYTLKIFHTARB-UHFFFAOYSA-N	0	0	180.163	0.046	10	30		ACEERN
CC(C)(C(=O)NO)c1c[nH]cn1	1331339320	1170290301	/nfs/dbraw/zinc/29/03/01/1170290301.db2.gz	USVSSTJQWCQEEH-UHFFFAOYSA-N	0	0	169.184	0.193	10	30		ACEERN
C[C@H](CC#N)C(=O)NC/C=C\CO	1331248160	1170290342	/nfs/dbraw/zinc/29/03/42/1170290342.db2.gz	SWFHLSBAPMKXOU-YAJNLLPGSA-N	0	0	182.223	0.201	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC/C=C\CO	1331248157	1170291163	/nfs/dbraw/zinc/29/11/63/1170291163.db2.gz	SWFHLSBAPMKXOU-KZUAUGPASA-N	0	0	182.223	0.201	10	30		ACEERN
CN(C)C(=O)CC1(C#N)CCOCC1	1331308136	1170291331	/nfs/dbraw/zinc/29/13/31/1170291331.db2.gz	AVTUWKQZZYIELE-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC/C=C/CO	1331248158	1170291534	/nfs/dbraw/zinc/29/15/34/1170291534.db2.gz	SWFHLSBAPMKXOU-SGJFDWMWSA-N	0	0	182.223	0.201	10	30		ACEERN
C[C@H](CC#N)C(=O)NC/C=C/CO	1331248159	1170291510	/nfs/dbraw/zinc/29/15/10/1170291510.db2.gz	SWFHLSBAPMKXOU-UFUPEUMYSA-N	0	0	182.223	0.201	10	30		ACEERN
C=CCNC(=O)CNc1ncc(C)o1	1331589759	1170292545	/nfs/dbraw/zinc/29/25/45/1170292545.db2.gz	KBIQKSZLPUTKGC-UHFFFAOYSA-N	0	0	195.222	0.697	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCn2cncc21	1331477200	1170293005	/nfs/dbraw/zinc/29/30/05/1170293005.db2.gz	BDLXYZHFVLATAB-MRVPVSSYSA-N	0	0	189.218	0.467	10	30		ACEERN
N#CCOC(=O)COCC(F)F	1331672293	1170293484	/nfs/dbraw/zinc/29/34/84/1170293484.db2.gz	GTLGENBQXCBYPS-UHFFFAOYSA-N	0	0	179.122	0.335	10	30		ACEERN
CC#CC(=O)N[C@H]1CCn2cncc21	1331477202	1170294235	/nfs/dbraw/zinc/29/42/35/1170294235.db2.gz	BDLXYZHFVLATAB-QMMMGPOBSA-N	0	0	189.218	0.467	10	30		ACEERN
C#CCNC(=O)C12CC(C1)C2	1331505490	1170294308	/nfs/dbraw/zinc/29/43/08/1170294308.db2.gz	VUTJBRCNIGDYAH-UHFFFAOYSA-N	0	0	149.193	0.536	10	30		ACEERN
N#CC1(CN2CC=C[C@H]2CO)CC1	1331835950	1170294833	/nfs/dbraw/zinc/29/48/33/1170294833.db2.gz	FFTIPQQCEVYJMC-VIFPVBQESA-N	0	0	178.235	0.523	10	30		ACEERN
C=C1CN(C(=O)[C@H](C)n2ccnc2)C1	1331867636	1170294859	/nfs/dbraw/zinc/29/48/59/1170294859.db2.gz	IDJXSXSHTCQQLK-VIFPVBQESA-N	0	0	191.234	0.843	10	30		ACEERN
C=C1CN(C(=O)[C@@H](C)n2ccnc2)C1	1331867635	1170295177	/nfs/dbraw/zinc/29/51/77/1170295177.db2.gz	IDJXSXSHTCQQLK-SECBINFHSA-N	0	0	191.234	0.843	10	30		ACEERN
C=C1CN(C(=O)CCCCC(N)=O)C1	1331869651	1170295293	/nfs/dbraw/zinc/29/52/93/1170295293.db2.gz	VOXYUMRAHUWNFD-UHFFFAOYSA-N	0	0	196.250	0.431	10	30		ACEERN
N#CC1(CN2CC=C[C@@H]2CO)CC1	1331835949	1170296201	/nfs/dbraw/zinc/29/62/01/1170296201.db2.gz	FFTIPQQCEVYJMC-SECBINFHSA-N	0	0	178.235	0.523	10	30		ACEERN
C#CC1(F)CN([C@@H](C)[C@H](C)O)C1	1332040107	1170297708	/nfs/dbraw/zinc/29/77/08/1170297708.db2.gz	UTUJFBJDCPQWPF-YUMQZZPRSA-N	0	0	171.215	0.413	10	30		ACEERN
C#CC1(F)CN([C@H](C)[C@H](C)O)C1	1332040106	1170297960	/nfs/dbraw/zinc/29/79/60/1170297960.db2.gz	UTUJFBJDCPQWPF-SFYZADRCSA-N	0	0	171.215	0.413	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CC1COC1	1332107587	1170298052	/nfs/dbraw/zinc/29/80/52/1170298052.db2.gz	QFVQYYGUDGTXQK-VIFPVBQESA-N	0	0	199.250	0.076	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H]1CCC(=O)O1	1332019829	1170298506	/nfs/dbraw/zinc/29/85/06/1170298506.db2.gz	UBZZUBLFWZAFSQ-NKWVEPMBSA-N	0	0	196.206	0.110	10	30		ACEERN
O=C(NO)C1(C2CC2)CC1	1332022039	1170298511	/nfs/dbraw/zinc/29/85/11/1170298511.db2.gz	SNKGWWXXEGJCNO-UHFFFAOYSA-N	0	0	141.170	0.682	10	30		ACEERN
COc1ccc(CCC(=O)NO)cn1	1332022482	1170298612	/nfs/dbraw/zinc/29/86/12/1170298612.db2.gz	YXRKUYQWOBNOOK-UHFFFAOYSA-N	0	0	196.206	0.528	10	30		ACEERN
C#CC1(F)CN([C@H](C)[C@@H](C)O)C1	1332040104	1170298647	/nfs/dbraw/zinc/29/86/47/1170298647.db2.gz	UTUJFBJDCPQWPF-HTQZYQBOSA-N	0	0	171.215	0.413	10	30		ACEERN
N#CCOC(=O)[C@]1(C#N)CCCOC1	1332145609	1170298705	/nfs/dbraw/zinc/29/87/05/1170298705.db2.gz	DVFILLQWTAHQTO-VIFPVBQESA-N	0	0	194.190	0.374	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]1c1c[nH]cn1	1332022195	1170299133	/nfs/dbraw/zinc/29/91/33/1170299133.db2.gz	USOAHBSCMQDMPU-RFZPGFLSSA-N	0	0	167.168	0.019	10	30		ACEERN
C=CC[S@](=O)CCc1cn(C)nn1	1332062121	1170299182	/nfs/dbraw/zinc/29/91/82/1170299182.db2.gz	VBWICIOWYBMVHT-ZDUSSCGKSA-N	0	0	199.279	0.292	10	30		ACEERN
N#CCOC(=O)[C@@]1(C#N)CCCOC1	1332145608	1170299278	/nfs/dbraw/zinc/29/92/78/1170299278.db2.gz	DVFILLQWTAHQTO-SECBINFHSA-N	0	0	194.190	0.374	10	30		ACEERN
CNC(=O)c1cnn(CCC#N)c1C	1332011817	1170299317	/nfs/dbraw/zinc/29/93/17/1170299317.db2.gz	PUEYWGUYVFTOIA-UHFFFAOYSA-N	0	0	192.222	0.465	10	30		ACEERN
C=CC[S@@](=O)CCc1cn(C)nn1	1332062119	1170299411	/nfs/dbraw/zinc/29/94/11/1170299411.db2.gz	VBWICIOWYBMVHT-CYBMUJFWSA-N	0	0	199.279	0.292	10	30		ACEERN
C#CC1(F)CN([C@@H](C)[C@@H](C)O)C1	1332040105	1170299595	/nfs/dbraw/zinc/29/95/95/1170299595.db2.gz	UTUJFBJDCPQWPF-JGVFFNPUSA-N	0	0	171.215	0.413	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CC1COC1	1332107586	1170300014	/nfs/dbraw/zinc/30/00/14/1170300014.db2.gz	QFVQYYGUDGTXQK-SECBINFHSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C1CN(C(=O)CC2COC2)C1	1332209108	1170300878	/nfs/dbraw/zinc/30/08/78/1170300878.db2.gz	GVZJIWSDZIKKQS-UHFFFAOYSA-N	0	0	167.208	0.421	10	30		ACEERN
CC(=O)C1(NC(=O)[C@H](C)CC#N)CC1	1332175538	1170301377	/nfs/dbraw/zinc/30/13/77/1170301377.db2.gz	OQURXVJWPWVDAF-SSDOTTSWSA-N	0	0	194.234	0.774	10	30		ACEERN
C=C(CO)C(=O)Nc1cn(C)nc1C	1332246081	1170301758	/nfs/dbraw/zinc/30/17/58/1170301758.db2.gz	WRTHQKATTISAGX-UHFFFAOYSA-N	0	0	195.222	0.216	10	30		ACEERN
N#CCCn1ncc2c[nH]nc2c1=O	1332275872	1170302095	/nfs/dbraw/zinc/30/20/95/1170302095.db2.gz	CKGIOOOTJCMENY-UHFFFAOYSA-N	0	0	189.178	0.033	10	30		ACEERN
CC(=O)C1(NC(=O)[C@@H](C)CC#N)CC1	1332175539	1170302910	/nfs/dbraw/zinc/30/29/10/1170302910.db2.gz	OQURXVJWPWVDAF-ZETCQYMHSA-N	0	0	194.234	0.774	10	30		ACEERN
Cc1ccnc(CNC(=O)CC#N)n1	1332188542	1170303061	/nfs/dbraw/zinc/30/30/61/1170303061.db2.gz	CRZSKPFQLHRLIZ-UHFFFAOYSA-N	0	0	190.206	0.315	10	30		ACEERN
Cc1ncc(CC(=O)N(C)CC#N)o1	1332391897	1170303490	/nfs/dbraw/zinc/30/34/90/1170303490.db2.gz	VKBMSCTUUCNQNW-UHFFFAOYSA-N	0	0	193.206	0.508	10	30		ACEERN
C#CCC1(NC(N)=O)CCOCC1	1332377834	1170304273	/nfs/dbraw/zinc/30/42/73/1170304273.db2.gz	UDGUKNUYCMPRKL-UHFFFAOYSA-N	0	0	182.223	0.227	10	30		ACEERN
C#CC1(NC(=O)C(=C)CO)CCCC1	1332315101	1170304427	/nfs/dbraw/zinc/30/44/27/1170304427.db2.gz	WJXQYKDPYJGMCG-UHFFFAOYSA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](C)N(C)c1nnnn1CC=C	1332473459	1170305884	/nfs/dbraw/zinc/30/58/84/1170305884.db2.gz	DVIPQKQNLZSDHX-QMMMGPOBSA-N	0	0	191.238	0.317	10	30		ACEERN
C#CCN(c1nnnn1C)C(C)(C)C	1332488181	1170306243	/nfs/dbraw/zinc/30/62/43/1170306243.db2.gz	FQNSMIAGVTUDMM-UHFFFAOYSA-N	0	0	193.254	0.448	10	30		ACEERN
CCN(CC#N)c1nnnn1CC	1332491158	1170306715	/nfs/dbraw/zinc/30/67/15/1170306715.db2.gz	CSDYDJPXHBXNHK-UHFFFAOYSA-N	0	0	180.215	0.043	10	30		ACEERN
C=CCn1nnnc1N(C)CCC	1332473521	1170306736	/nfs/dbraw/zinc/30/67/36/1170306736.db2.gz	GRHSPRPEAZVMAK-UHFFFAOYSA-N	0	0	181.243	0.705	10	30		ACEERN
C#C[C@H](C)N(C)c1nnnn1CC	1332491331	1170306914	/nfs/dbraw/zinc/30/69/14/1170306914.db2.gz	FYNDJUUPZWHSPW-ZETCQYMHSA-N	0	0	179.227	0.151	10	30		ACEERN
C=CCN(C)c1nnnn1CC	1332491113	1170307206	/nfs/dbraw/zinc/30/72/06/1170307206.db2.gz	BFZRMBQKXALAKO-UHFFFAOYSA-N	0	0	167.216	0.315	10	30		ACEERN
C#CCNC(=O)C1(CF)CCC1	1332481469	1170307494	/nfs/dbraw/zinc/30/74/94/1170307494.db2.gz	LXKCMSPBVPICAB-UHFFFAOYSA-N	0	0	169.199	0.876	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnnn1CC	1332491330	1170307689	/nfs/dbraw/zinc/30/76/89/1170307689.db2.gz	FYNDJUUPZWHSPW-SSDOTTSWSA-N	0	0	179.227	0.151	10	30		ACEERN
C=C(CO)C(=O)N1CCO[C@H](C)CC1	1332476906	1170308303	/nfs/dbraw/zinc/30/83/03/1170308303.db2.gz	GQVXGFSVVLVUJV-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnnn1CC=C	1332473458	1170308347	/nfs/dbraw/zinc/30/83/47/1170308347.db2.gz	DVIPQKQNLZSDHX-MRVPVSSYSA-N	0	0	191.238	0.317	10	30		ACEERN
C=C(CO)C(=O)N1CCO[C@@H](C)CC1	1332476909	1170308362	/nfs/dbraw/zinc/30/83/62/1170308362.db2.gz	GQVXGFSVVLVUJV-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
CC(=O)N(CCN(C)CC#N)C(C)C	1332677518	1170308614	/nfs/dbraw/zinc/30/86/14/1170308614.db2.gz	SFKSBGIKUJXXBY-UHFFFAOYSA-N	0	0	197.282	0.699	10	30		ACEERN
CC[C@@H](C)n1nnnc1N(C)CC#N	1332519475	1170308913	/nfs/dbraw/zinc/30/89/13/1170308913.db2.gz	CZIVZFZSQRIUKN-SSDOTTSWSA-N	0	0	194.242	0.604	10	30		ACEERN
Cc1cc(C2(C(=O)NO)CC2)on1	1332726246	1170309066	/nfs/dbraw/zinc/30/90/66/1170309066.db2.gz	ZVDIXSGLLUVLRR-UHFFFAOYSA-N	0	0	182.179	0.520	10	30		ACEERN
C=C[C@@H](COC)NC(=O)CCF	1332559420	1170309078	/nfs/dbraw/zinc/30/90/78/1170309078.db2.gz	WMQHVROJGAGDFJ-ZETCQYMHSA-N	0	0	175.203	0.663	10	30		ACEERN
CC[C@H](C)n1nnnc1N(C)CC#N	1332519483	1170309127	/nfs/dbraw/zinc/30/91/27/1170309127.db2.gz	CZIVZFZSQRIUKN-ZETCQYMHSA-N	0	0	194.242	0.604	10	30		ACEERN
C=C[C@H](COC)NC(=O)CCF	1332559419	1170309579	/nfs/dbraw/zinc/30/95/79/1170309579.db2.gz	WMQHVROJGAGDFJ-SSDOTTSWSA-N	0	0	175.203	0.663	10	30		ACEERN
CCN(C(=O)CC1COC1)[C@@H](C)C#N	1332694466	1170309886	/nfs/dbraw/zinc/30/98/86/1170309886.db2.gz	KVVHYAIJZJEGEI-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CC[S@@](=O)Cc1nncs1	1332514263	1170310895	/nfs/dbraw/zinc/31/08/95/1170310895.db2.gz	BJEGHPWZFNUSJQ-LLVKDONJSA-N	0	0	188.277	0.973	10	30		ACEERN
CCCn1nnnc1N(CC)CC#N	1332953096	1170313475	/nfs/dbraw/zinc/31/34/75/1170313475.db2.gz	FRQFYZXYYKKTHU-UHFFFAOYSA-N	0	0	194.242	0.433	10	30		ACEERN
C=CC[S@](=O)Cc1nncs1	1332514267	1170311371	/nfs/dbraw/zinc/31/13/71/1170311371.db2.gz	BJEGHPWZFNUSJQ-NSHDSACASA-N	0	0	188.277	0.973	10	30		ACEERN
CCN(C(=O)CC1COC1)[C@H](C)C#N	1332694465	1170311811	/nfs/dbraw/zinc/31/18/11/1170311811.db2.gz	KVVHYAIJZJEGEI-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CCc1cc(C(=O)NO)no1	1332722883	1170311931	/nfs/dbraw/zinc/31/19/31/1170311931.db2.gz	CAMHGRUMRWNRLA-UHFFFAOYSA-N	0	0	156.141	0.356	10	30		ACEERN
C[C@@H]1CC[C@@H]1NC(=O)NCC#CCO	1332816063	1170312489	/nfs/dbraw/zinc/31/24/89/1170312489.db2.gz	ONPIUIUTJSZLJC-BDAKNGLRSA-N	0	0	196.250	0.080	10	30		ACEERN
CON1CCN(CC2(C#N)CC2)CC1	1332852067	1170313031	/nfs/dbraw/zinc/31/30/31/1170313031.db2.gz	ALMZKMGTSAZICX-UHFFFAOYSA-N	0	0	195.266	0.469	10	30		ACEERN
N#CCCCCC(=O)OCC(N)=O	1332941808	1170313263	/nfs/dbraw/zinc/31/32/63/1170313263.db2.gz	SDTQSZHGZBQCOI-UHFFFAOYSA-N	0	0	184.195	0.099	10	30		ACEERN
CCN(CC#N)c1nnnn1C(C)C	1332938699	1170313501	/nfs/dbraw/zinc/31/35/01/1170313501.db2.gz	GRYZHSUDYKQEHD-UHFFFAOYSA-N	0	0	194.242	0.604	10	30		ACEERN
C[C@@H]1CC[C@H]1NC(=O)NCC#CCO	1332816070	1170313913	/nfs/dbraw/zinc/31/39/13/1170313913.db2.gz	ONPIUIUTJSZLJC-RKDXNWHRSA-N	0	0	196.250	0.080	10	30		ACEERN
CN(CC(N)=O)C(=O)CCCCC#N	1332879555	1170313982	/nfs/dbraw/zinc/31/39/82/1170313982.db2.gz	QPADZEJHIDNEDO-UHFFFAOYSA-N	0	0	197.238	0.014	10	30		ACEERN
C[C@H]1CC[C@@H]1NC(=O)NCC#CCO	1332816068	1170314472	/nfs/dbraw/zinc/31/44/72/1170314472.db2.gz	ONPIUIUTJSZLJC-IUCAKERBSA-N	0	0	196.250	0.080	10	30		ACEERN
C[C@H]1CC[C@H]1NC(=O)NCC#CCO	1332816065	1170314945	/nfs/dbraw/zinc/31/49/45/1170314945.db2.gz	ONPIUIUTJSZLJC-DTWKUNHWSA-N	0	0	196.250	0.080	10	30		ACEERN
N#C[C@@H](NC(=O)CC1COC1)C1CC1	1333092576	1170315889	/nfs/dbraw/zinc/31/58/89/1170315889.db2.gz	YZLIOFBLBLVQIS-SECBINFHSA-N	0	0	194.234	0.441	10	30		ACEERN
C#C[C@@H](C)[N@H+](C)C[C@H](O)C1(O)CCC1	1333036412	1170315908	/nfs/dbraw/zinc/31/59/08/1170315908.db2.gz	HPBCUBRVGYFKJI-ZJUUUORDSA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@H](C)[N@H+](C)C[C@H](O)C1(O)CCC1	1333036406	1170316989	/nfs/dbraw/zinc/31/69/89/1170316989.db2.gz	HPBCUBRVGYFKJI-UWVGGRQHSA-N	0	0	197.278	0.216	10	30		ACEERN
N#C[C@H](NC(=O)CC1COC1)C1CC1	1333092597	1170317699	/nfs/dbraw/zinc/31/76/99/1170317699.db2.gz	YZLIOFBLBLVQIS-VIFPVBQESA-N	0	0	194.234	0.441	10	30		ACEERN
C#C[C@@H](C)[N@H+](C)C[C@@H](O)C1(O)CCC1	1333036405	1170317726	/nfs/dbraw/zinc/31/77/26/1170317726.db2.gz	HPBCUBRVGYFKJI-NXEZZACHSA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@H](C)[N@H+](C)C[C@@H](O)C1(O)CCC1	1333036409	1170318555	/nfs/dbraw/zinc/31/85/55/1170318555.db2.gz	HPBCUBRVGYFKJI-VHSXEESVSA-N	0	0	197.278	0.216	10	30		ACEERN
CO[C@@H](C(=O)OCC#N)[C@H]1CCOC1	1333248753	1170320279	/nfs/dbraw/zinc/32/02/79/1170320279.db2.gz	DKODGSGXCDPLJN-JGVFFNPUSA-N	0	0	199.206	0.105	10	30		ACEERN
N#CC1CN(C(=O)CC2COC2)C1	1333283478	1170320614	/nfs/dbraw/zinc/32/06/14/1170320614.db2.gz	AIXOCOKAINUSSK-UHFFFAOYSA-N	0	0	180.207	0.005	10	30		ACEERN
COC(=O)COC(=O)[C@H](C)CC#N	1333247243	1170320907	/nfs/dbraw/zinc/32/09/07/1170320907.db2.gz	WDCLULHMNXIJKM-ZCFIWIBFSA-N	0	0	185.179	0.252	10	30		ACEERN
CO[C@H](C(=O)OCC#N)[C@@H]1CCOC1	1333248754	1170320967	/nfs/dbraw/zinc/32/09/67/1170320967.db2.gz	DKODGSGXCDPLJN-SFYZADRCSA-N	0	0	199.206	0.105	10	30		ACEERN
COC(=O)COC(=O)[C@@H](C)CC#N	1333247242	1170321112	/nfs/dbraw/zinc/32/11/12/1170321112.db2.gz	WDCLULHMNXIJKM-LURJTMIESA-N	0	0	185.179	0.252	10	30		ACEERN
Cc1ncc(CC(=O)N[C@@H](C)C#N)o1	1333268557	1170321209	/nfs/dbraw/zinc/32/12/09/1170321209.db2.gz	JIAUMDHVVYBUGN-LURJTMIESA-N	0	0	193.206	0.554	10	30		ACEERN
CO[C@@H](C(=O)OCC#N)[C@@H]1CCOC1	1333248752	1170321216	/nfs/dbraw/zinc/32/12/16/1170321216.db2.gz	DKODGSGXCDPLJN-HTQZYQBOSA-N	0	0	199.206	0.105	10	30		ACEERN
C=CCN(C)C(=O)C(=O)N[C@@H]1C[C@H]1C	1333151468	1170321271	/nfs/dbraw/zinc/32/12/71/1170321271.db2.gz	CHPDNCNORZOSGT-HTQZYQBOSA-N	0	0	196.250	0.155	10	30		ACEERN
CO[C@H](C(=O)OCC#N)[C@H]1CCOC1	1333248755	1170321339	/nfs/dbraw/zinc/32/13/39/1170321339.db2.gz	DKODGSGXCDPLJN-YUMQZZPRSA-N	0	0	199.206	0.105	10	30		ACEERN
N#Cc1cnn(C[C@@H]2CCC(=O)O2)c1	1333293687	1170322085	/nfs/dbraw/zinc/32/20/85/1170322085.db2.gz	XLLZTCDEVXXXMQ-QMMMGPOBSA-N	0	0	191.190	0.460	10	30		ACEERN
N#Cc1cnn(C[C@H]2CCC(=O)O2)c1	1333293686	1170322555	/nfs/dbraw/zinc/32/25/55/1170322555.db2.gz	XLLZTCDEVXXXMQ-MRVPVSSYSA-N	0	0	191.190	0.460	10	30		ACEERN
C#CCN(C)Cc1cn(CC)nn1	1333459950	1170324059	/nfs/dbraw/zinc/32/40/59/1170324059.db2.gz	BTASFENPOIDFQG-UHFFFAOYSA-N	0	0	178.239	0.363	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21	1333558296	1170324088	/nfs/dbraw/zinc/32/40/88/1170324088.db2.gz	AECIZQVSTYEVIM-LPEHRKFASA-N	0	0	195.262	0.840	10	30		ACEERN
CC(=O)OCn1cnc(C#N)c1C#N	1333481858	1170324118	/nfs/dbraw/zinc/32/41/18/1170324118.db2.gz	HVULOCCUPSDVCB-UHFFFAOYSA-N	0	0	190.162	0.147	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H]2CCC[C@H]21	1333558297	1170324971	/nfs/dbraw/zinc/32/49/71/1170324971.db2.gz	AECIZQVSTYEVIM-OPRDCNLKSA-N	0	0	195.262	0.840	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H]2CCC[C@@H]21	1333558295	1170325051	/nfs/dbraw/zinc/32/50/51/1170325051.db2.gz	AECIZQVSTYEVIM-KXUCPTDWSA-N	0	0	195.262	0.840	10	30		ACEERN
C=CC(C)(C)NC(=O)C(=C)CO	1333581868	1170325184	/nfs/dbraw/zinc/32/51/84/1170325184.db2.gz	YDEZBRBKFJNPQD-UHFFFAOYSA-N	0	0	169.224	0.616	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@@H]2CCC[C@H]21	1333558294	1170325563	/nfs/dbraw/zinc/32/55/63/1170325563.db2.gz	AECIZQVSTYEVIM-IVZWLZJFSA-N	0	0	195.262	0.840	10	30		ACEERN
C=CC(C)(C)NC(=O)C1=COCCO1	1333581191	1170326054	/nfs/dbraw/zinc/32/60/54/1170326054.db2.gz	OTOKMZUXKUBQOI-UHFFFAOYSA-N	0	0	197.234	0.955	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)CC	1333579689	1170326724	/nfs/dbraw/zinc/32/67/24/1170326724.db2.gz	OVVFDLYUYHNIJF-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)CC	1333579690	1170326993	/nfs/dbraw/zinc/32/69/93/1170326993.db2.gz	OVVFDLYUYHNIJF-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)C(=C)CO	1333626026	1170327517	/nfs/dbraw/zinc/32/75/17/1170327517.db2.gz	PTEHSUVWLOQILB-JTQLQIEISA-N	0	0	193.246	0.549	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)C(=C)CO	1333626027	1170328988	/nfs/dbraw/zinc/32/89/88/1170328988.db2.gz	PTEHSUVWLOQILB-SNVBAGLBSA-N	0	0	193.246	0.549	10	30		ACEERN
CN(CC#N)c1nnnn1C(C)(C)C	1333700984	1170330048	/nfs/dbraw/zinc/33/00/48/1170330048.db2.gz	CUZRJODOXJNLNJ-UHFFFAOYSA-N	0	0	194.242	0.388	10	30		ACEERN
C#CC(=O)N(C)Cc1cnn(C)c1C	1333718241	1170330687	/nfs/dbraw/zinc/33/06/87/1170330687.db2.gz	HHUAEIGJZAGXFF-UHFFFAOYSA-N	0	0	191.234	0.320	10	30		ACEERN
CCN(C(=O)C#CCOC)C1CC1	1333865161	1170331184	/nfs/dbraw/zinc/33/11/84/1170331184.db2.gz	FXVFFEQIXCMNHW-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CC(=O)NCCc1c(C)noc1C	1333766485	1170331201	/nfs/dbraw/zinc/33/12/01/1170331201.db2.gz	AQFGACKEYUCMRC-UHFFFAOYSA-N	0	0	192.218	0.583	10	30		ACEERN
C#CC(=O)N[C@@H]1CCn2ccnc21	1333840442	1170331432	/nfs/dbraw/zinc/33/14/32/1170331432.db2.gz	HKQNWQUZRZXQHM-SSDOTTSWSA-N	0	0	175.191	0.077	10	30		ACEERN
C#CC1(F)CN(Cc2cc(C)n[nH]2)C1	1333733792	1170332663	/nfs/dbraw/zinc/33/26/63/1170332663.db2.gz	JETAINDJGJZGJT-UHFFFAOYSA-N	0	0	193.225	0.875	10	30		ACEERN
C#CC(=O)N[C@H]1CCn2ccnc21	1333840443	1170332716	/nfs/dbraw/zinc/33/27/16/1170332716.db2.gz	HKQNWQUZRZXQHM-ZETCQYMHSA-N	0	0	175.191	0.077	10	30		ACEERN
C[C@H](CC#N)C(=O)NCc1ncc[nH]1	1334009062	1170333680	/nfs/dbraw/zinc/33/36/80/1170333680.db2.gz	DFIZNTRDJMWRKB-SSDOTTSWSA-N	0	0	192.222	0.576	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@@H]2C[C@H]3[C@H](CO[C@H]31)C2	1333911821	1170334237	/nfs/dbraw/zinc/33/42/37/1170334237.db2.gz	CKVNOQBACKXCKD-MZFCOBPBSA-N	0	0	191.230	0.159	10	30		ACEERN
C#CC[C@@H]1CCN(Cc2nc[nH]n2)C1	1334033731	1170334245	/nfs/dbraw/zinc/33/42/45/1170334245.db2.gz	QSZYZEIRJGXVIN-SECBINFHSA-N	0	0	190.250	0.650	10	30		ACEERN
C#CC[C@H]1CCN(Cc2nc[nH]n2)C1	1334033747	1170334372	/nfs/dbraw/zinc/33/43/72/1170334372.db2.gz	QSZYZEIRJGXVIN-VIFPVBQESA-N	0	0	190.250	0.650	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCc1ncc[nH]1	1334009063	1170334757	/nfs/dbraw/zinc/33/47/57/1170334757.db2.gz	DFIZNTRDJMWRKB-ZETCQYMHSA-N	0	0	192.222	0.576	10	30		ACEERN
CC#CC(=O)Nc1ncc(C)o1	1333985119	1170334819	/nfs/dbraw/zinc/33/48/19/1170334819.db2.gz	VNNBMNVHMHNWFH-UHFFFAOYSA-N	0	0	164.164	0.945	10	30		ACEERN
C=CCN(C)c1nnnn1C(C)C	1334005069	1170334867	/nfs/dbraw/zinc/33/48/67/1170334867.db2.gz	DWAMULDPNRNRPK-UHFFFAOYSA-N	0	0	181.243	0.876	10	30		ACEERN
C#CC(=O)N[C@@H]1CC(C)(C)CC[C@H]1O	1333912502	1170335524	/nfs/dbraw/zinc/33/55/24/1170335524.db2.gz	IQEVYCLQYMWQSX-RKDXNWHRSA-N	0	0	195.262	0.675	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@@H]2C[C@@H]3[C@@H]1OC[C@@H]3C2	1333911818	1170335614	/nfs/dbraw/zinc/33/56/14/1170335614.db2.gz	CKVNOQBACKXCKD-ASJMHXKMSA-N	0	0	191.230	0.159	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H]2C[C@@H]3CO[C@@H]1[C@H]3C2	1333911819	1170335951	/nfs/dbraw/zinc/33/59/51/1170335951.db2.gz	CKVNOQBACKXCKD-BOYPTNNESA-N	0	0	191.230	0.159	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)CC1COC1	1334138395	1170336458	/nfs/dbraw/zinc/33/64/58/1170336458.db2.gz	ADEGPTYALZBZBN-VIFPVBQESA-N	0	0	196.250	0.687	10	30		ACEERN
C#CC(=O)N1CCC[C@](C)(F)C1	1334234335	1170336621	/nfs/dbraw/zinc/33/66/21/1170336621.db2.gz	OYECIQUZBGGCKZ-VIFPVBQESA-N	0	0	169.199	0.970	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@@H](O)/C=C\C	1334138502	1170336674	/nfs/dbraw/zinc/33/66/74/1170336674.db2.gz	AGTPXFRGETUNHH-XGLIGSBPSA-N	0	0	199.250	0.241	10	30		ACEERN
C[C@H](CC#N)C(=O)NCc1c[nH]cn1	1334086770	1170336870	/nfs/dbraw/zinc/33/68/70/1170336870.db2.gz	QNXQITKDIBSCBN-SSDOTTSWSA-N	0	0	192.222	0.576	10	30		ACEERN
N#CCCCc1nc(C2(N)CC2)no1	1334098965	1170337067	/nfs/dbraw/zinc/33/70/67/1170337067.db2.gz	AHKQCPUKBJQAHA-UHFFFAOYSA-N	0	0	192.222	0.864	10	30		ACEERN
C=CC(C)(C)NC(=O)CC(=O)NC	1334066375	1170337267	/nfs/dbraw/zinc/33/72/67/1170337267.db2.gz	LLKMUYNBVOJIPU-UHFFFAOYSA-N	0	0	184.239	0.203	10	30		ACEERN
C#CCN(CC#N)C(=O)CC1COC1	1334138539	1170337406	/nfs/dbraw/zinc/33/74/06/1170337406.db2.gz	FUWGSGQPLQXBII-UHFFFAOYSA-N	0	0	192.218	0.008	10	30		ACEERN
C#CC(=O)N1CCC[C@@](C)(F)C1	1334234333	1170337709	/nfs/dbraw/zinc/33/77/09/1170337709.db2.gz	OYECIQUZBGGCKZ-SECBINFHSA-N	0	0	169.199	0.970	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@H](O)/C=C/C	1334138474	1170337815	/nfs/dbraw/zinc/33/78/15/1170337815.db2.gz	AGTPXFRGETUNHH-FVOAXITGSA-N	0	0	199.250	0.241	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@H](O)/C=C\C	1334138498	1170337851	/nfs/dbraw/zinc/33/78/51/1170337851.db2.gz	AGTPXFRGETUNHH-FXFQRMSGSA-N	0	0	199.250	0.241	10	30		ACEERN
C=CC(C)(C)NC(=O)c1[nH]nnc1C	1334066699	1170338069	/nfs/dbraw/zinc/33/80/69/1170338069.db2.gz	PLVFBNHQMSGATK-UHFFFAOYSA-N	0	0	194.238	0.808	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCc1c[nH]cn1	1334086772	1170338847	/nfs/dbraw/zinc/33/88/47/1170338847.db2.gz	QNXQITKDIBSCBN-ZETCQYMHSA-N	0	0	192.222	0.576	10	30		ACEERN
C#CC(=O)N(CC(=O)OC)CC(C)C	1334232739	1170339212	/nfs/dbraw/zinc/33/92/12/1170339212.db2.gz	BBVNFEMIENRSRK-UHFFFAOYSA-N	0	0	197.234	0.277	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@@H](O)/C=C/C	1334138501	1170339341	/nfs/dbraw/zinc/33/93/41/1170339341.db2.gz	AGTPXFRGETUNHH-OGSWXMBVSA-N	0	0	199.250	0.241	10	30		ACEERN
C#CC(=O)Nc1cnn(C)c1C(F)F	1334233335	1170339365	/nfs/dbraw/zinc/33/93/65/1170339365.db2.gz	JAWBKOGOLQGXDW-UHFFFAOYSA-N	0	0	199.160	0.929	10	30		ACEERN
C#CC(=O)Nc1cc(C2CC2)nn1C	1334365691	1170340097	/nfs/dbraw/zinc/34/00/97/1170340097.db2.gz	UPWRTRZTWSOYPP-UHFFFAOYSA-N	0	0	189.218	0.869	10	30		ACEERN
CC#CC(=O)N(OC)C(C)C	1334303820	1170340492	/nfs/dbraw/zinc/34/04/92/1170340492.db2.gz	HYHSBIFYCMRHOR-UHFFFAOYSA-N	0	0	155.197	0.808	10	30		ACEERN
COCC#CC(=O)NCCCF	1334312574	1170340654	/nfs/dbraw/zinc/34/06/54/1170340654.db2.gz	AXESDAJLHKFOTI-UHFFFAOYSA-N	0	0	173.187	0.112	10	30		ACEERN
COCC#CC(=O)N(C)CCC1CC1	1334351536	1170340940	/nfs/dbraw/zinc/34/09/40/1170340940.db2.gz	GTFLHCBOQNOORB-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC1(O)CCN(C(=O)CCF)CC1	1334255011	1170341280	/nfs/dbraw/zinc/34/12/80/1170341280.db2.gz	XHNOBUGABVCOST-UHFFFAOYSA-N	0	0	199.225	0.333	10	30		ACEERN
COCC#CC(=O)NCC1(C)CCC1	1334249882	1170341510	/nfs/dbraw/zinc/34/15/10/1170341510.db2.gz	HFLFFDBNAGRJJL-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
Cc1occc1C(=O)N[C@@H](C#N)CO	1334434160	1170341835	/nfs/dbraw/zinc/34/18/35/1170341835.db2.gz	FFJCKVQJLSTSBN-ZETCQYMHSA-N	0	0	194.190	0.202	10	30		ACEERN
Cc1occc1C(=O)N[C@H](C#N)CO	1334434159	1170341977	/nfs/dbraw/zinc/34/19/77/1170341977.db2.gz	FFJCKVQJLSTSBN-SSDOTTSWSA-N	0	0	194.190	0.202	10	30		ACEERN
COCC#CC(=O)NOC(C)C	1334433100	1170342198	/nfs/dbraw/zinc/34/21/98/1170342198.db2.gz	HDJBIGDXXYQKQX-UHFFFAOYSA-N	0	0	171.196	0.092	10	30		ACEERN
CN(CC#N)C(=O)CC1(C)COC1	1335026820	1170346135	/nfs/dbraw/zinc/34/61/35/1170346135.db2.gz	MNTIHZOXYHFGBK-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCSCC(=O)N1CCCO1	1334906101	1170348142	/nfs/dbraw/zinc/34/81/42/1170348142.db2.gz	RAUMFPYBIDMTQK-UHFFFAOYSA-N	0	0	185.248	0.517	10	30		ACEERN
C#CCOC(=O)COCC(F)F	1335125433	1170349500	/nfs/dbraw/zinc/34/95/00/1170349500.db2.gz	ATJOKJZLRCTQEJ-UHFFFAOYSA-N	0	0	178.134	0.445	10	30		ACEERN
C#CCN(CC#N)Cc1cocn1	1335114654	1170349805	/nfs/dbraw/zinc/34/98/05/1170349805.db2.gz	DBLDQIGFSBLVKO-UHFFFAOYSA-N	0	0	175.191	0.633	10	30		ACEERN
C=C(CO)C(=O)NCC[C@H]1CCCO1	1335192508	1170349931	/nfs/dbraw/zinc/34/99/31/1170349931.db2.gz	CYGHNZWSCGLQHG-SECBINFHSA-N	0	0	199.250	0.220	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1nc[nH]n1	1335263421	1170350377	/nfs/dbraw/zinc/35/03/77/1170350377.db2.gz	UGFKCXWAOXIJDO-MRVPVSSYSA-N	0	0	178.239	0.955	10	30		ACEERN
C[C@H](C#N)OC(=O)COCC(F)F	1335128090	1170350576	/nfs/dbraw/zinc/35/05/76/1170350576.db2.gz	QJKYGSWCDSGVAK-RXMQYKEDSA-N	0	0	193.149	0.723	10	30		ACEERN
C#CC(=O)NCc1ccnn1CC	1335145925	1170350887	/nfs/dbraw/zinc/35/08/87/1170350887.db2.gz	AOEJFFULXSVQLA-UHFFFAOYSA-N	0	0	177.207	0.152	10	30		ACEERN
C[C@@H](C#N)OC(=O)COCC(F)F	1335128091	1170351024	/nfs/dbraw/zinc/35/10/24/1170351024.db2.gz	QJKYGSWCDSGVAK-YFKPBYRVSA-N	0	0	193.149	0.723	10	30		ACEERN
CC(=O)C(C)=NOCc1cnnn1C	1335251650	1170351065	/nfs/dbraw/zinc/35/10/65/1170351065.db2.gz	CMDTUGKYAHBMMX-UHFFFAOYSA-N	0	0	196.210	0.297	10	30		ACEERN
C=CC(C)(C)NCc1cn(C)nn1	1335238952	1170351183	/nfs/dbraw/zinc/35/11/83/1170351183.db2.gz	VTTJRPTVKPWPIU-UHFFFAOYSA-N	0	0	180.255	0.869	10	30		ACEERN
C#CCN(CC#N)CC1(F)CC1	1335118503	1170351211	/nfs/dbraw/zinc/35/12/11/1170351211.db2.gz	RLMOHHYVOUQVBH-UHFFFAOYSA-N	0	0	166.199	0.947	10	30		ACEERN
C=C1CN(C(=O)c2coc(OC)n2)C1	1335064316	1170351276	/nfs/dbraw/zinc/35/12/76/1170351276.db2.gz	LWAVZDSJSLLYKZ-UHFFFAOYSA-N	0	0	194.190	0.695	10	30		ACEERN
C=CC[C@H]1CCN1Cc1nc[nH]n1	1335263422	1170351856	/nfs/dbraw/zinc/35/18/56/1170351856.db2.gz	UGFKCXWAOXIJDO-QMMMGPOBSA-N	0	0	178.239	0.955	10	30		ACEERN
N#CCCCCC(=O)N[C@@H]1CC[C@H]1O	1335314110	1170352323	/nfs/dbraw/zinc/35/23/23/1170352323.db2.gz	PONDJJXUGDWAKZ-RKDXNWHRSA-N	0	0	196.250	0.710	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnnn1C(C)C	1335322743	1170352662	/nfs/dbraw/zinc/35/26/62/1170352662.db2.gz	DLRWSCZKUJMGBV-MRVPVSSYSA-N	0	0	193.254	0.712	10	30		ACEERN
C=CC(=O)N(CC#N)CCC(=O)OC	1335323095	1170353722	/nfs/dbraw/zinc/35/37/22/1170353722.db2.gz	CTCDVTABKDAHPK-UHFFFAOYSA-N	0	0	196.206	0.088	10	30		ACEERN
C#C[C@H](C)N(C)c1nnnn1C(C)C	1335322744	1170354258	/nfs/dbraw/zinc/35/42/58/1170354258.db2.gz	DLRWSCZKUJMGBV-QMMMGPOBSA-N	0	0	193.254	0.712	10	30		ACEERN
C#CCN(C)c1nnnn1CCC	1335341301	1170354885	/nfs/dbraw/zinc/35/48/85/1170354885.db2.gz	FHEHYDPJEZXHSG-UHFFFAOYSA-N	0	0	179.227	0.153	10	30		ACEERN
C=CC(=O)NCc1nc(C#N)cs1	1335331033	1170354930	/nfs/dbraw/zinc/35/49/30/1170354930.db2.gz	LGGKQTMGEKKJFJ-UHFFFAOYSA-N	0	0	193.231	0.817	10	30		ACEERN
C=CC(C)(C)NC(=O)Cn1cccn1	1335374921	1170355544	/nfs/dbraw/zinc/35/55/44/1170355544.db2.gz	YULLYJPLVYGEMK-UHFFFAOYSA-N	0	0	193.250	0.964	10	30		ACEERN
COCC#CC(=O)N[C@@H]1C[C@H]1C	1335362872	1170355559	/nfs/dbraw/zinc/35/55/59/1170355559.db2.gz	AIOOGLOBTBSLGU-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
CCn1nnnc1N(CC#N)C1CC1	1335326690	1170355822	/nfs/dbraw/zinc/35/58/22/1170355822.db2.gz	BTSUGLNFOHWTDG-UHFFFAOYSA-N	0	0	192.226	0.185	10	30		ACEERN
CC#CCCn1nc(CO)ccc1=O	1335368795	1170356132	/nfs/dbraw/zinc/35/61/32/1170356132.db2.gz	WLOMDWCFBMMTGG-UHFFFAOYSA-N	0	0	192.218	0.149	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1C[C@@H](CO)C1	1335741137	1170357791	/nfs/dbraw/zinc/35/77/91/1170357791.db2.gz	IYLDYHVGCLLDNJ-XHNCKOQMSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H](C)O[C@H]1C	1335757567	1170357851	/nfs/dbraw/zinc/35/78/51/1170357851.db2.gz	XSVCTZXNKIQAKA-XHNCKOQMSA-N	0	0	199.250	0.217	10	30		ACEERN
C=CC(C)(C)NC(=O)N[C@@H]1CNOC1	1335663905	1170357860	/nfs/dbraw/zinc/35/78/60/1170357860.db2.gz	ZBYOWEPLBAEOAU-SSDOTTSWSA-N	0	0	199.254	0.154	10	30		ACEERN
C=CCCN(C)C(=O)N[C@@H]1CNOC1	1335643990	1170357875	/nfs/dbraw/zinc/35/78/75/1170357875.db2.gz	GKEIOYBGPUYCDB-MRVPVSSYSA-N	0	0	199.254	0.107	10	30		ACEERN
C=C(C)CCC(=O)NCc1cn[nH]n1	1335805537	1170357980	/nfs/dbraw/zinc/35/79/80/1170357980.db2.gz	CEZNXNXLNUVGIT-UHFFFAOYSA-N	0	0	194.238	0.777	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	1335757564	1170358254	/nfs/dbraw/zinc/35/82/54/1170358254.db2.gz	XSVCTZXNKIQAKA-DJLDLDEBSA-N	0	0	199.250	0.217	10	30		ACEERN
C=CCCN(C)C(=O)N[C@H]1CNOC1	1335659445	1170358597	/nfs/dbraw/zinc/35/85/97/1170358597.db2.gz	GKEIOYBGPUYCDB-QMMMGPOBSA-N	0	0	199.254	0.107	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	1335757566	1170358646	/nfs/dbraw/zinc/35/86/46/1170358646.db2.gz	XSVCTZXNKIQAKA-IWSPIJDZSA-N	0	0	199.250	0.217	10	30		ACEERN
C#CC(=O)N[C@H](CC(=C)C)C(=O)OC	1335601412	1170358702	/nfs/dbraw/zinc/35/87/02/1170358702.db2.gz	UGPBVGUTZZMBAI-MRVPVSSYSA-N	0	0	195.218	0.244	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	1335757565	1170360272	/nfs/dbraw/zinc/36/02/72/1170360272.db2.gz	XSVCTZXNKIQAKA-HRDYMLBCSA-N	0	0	199.250	0.217	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1C[C@@H](CO)C1	1335741132	1170360435	/nfs/dbraw/zinc/36/04/35/1170360435.db2.gz	IYLDYHVGCLLDNJ-HLTSFMKQSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CC(=O)N[C@@H](CC(=C)C)C(=O)OC	1335601413	1170360454	/nfs/dbraw/zinc/36/04/54/1170360454.db2.gz	UGPBVGUTZZMBAI-QMMMGPOBSA-N	0	0	195.218	0.244	10	30		ACEERN
C=C(C)CCC(=O)NC(C)(C)C(N)=O	1335743705	1170360512	/nfs/dbraw/zinc/36/05/12/1170360512.db2.gz	TYQRYVBFJRAVSY-UHFFFAOYSA-N	0	0	198.266	0.723	10	30		ACEERN
N#CCN(CC#N)C(=O)c1cnco1	1335904311	1170362139	/nfs/dbraw/zinc/36/21/39/1170362139.db2.gz	FHDRTNNXFBVMGF-UHFFFAOYSA-N	0	0	190.162	0.164	10	30		ACEERN
C=C(C)CCC(=O)N[C@@H](C#N)CO	1335984346	1170365054	/nfs/dbraw/zinc/36/50/54/1170365054.db2.gz	QOBPZKVNYNANST-QMMMGPOBSA-N	0	0	182.223	0.343	10	30		ACEERN
C=C(C)CCC(=O)N[C@H](C#N)CO	1335984345	1170365775	/nfs/dbraw/zinc/36/57/75/1170365775.db2.gz	QOBPZKVNYNANST-MRVPVSSYSA-N	0	0	182.223	0.343	10	30		ACEERN
C[C@H](CC#N)NC(=O)CC1(C)COC1	1336153122	1170367588	/nfs/dbraw/zinc/36/75/88/1170367588.db2.gz	WOPJZILYJYCRRG-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](COC)NCC[N+](=O)[O-]	1336134775	1170368616	/nfs/dbraw/zinc/36/86/16/1170368616.db2.gz	CUQWYZPYQCDKKE-SSDOTTSWSA-N	0	0	174.200	0.054	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CC1(C)COC1	1336153123	1170369482	/nfs/dbraw/zinc/36/94/82/1170369482.db2.gz	WOPJZILYJYCRRG-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H](COC)NCC[N+](=O)[O-]	1336134778	1170369700	/nfs/dbraw/zinc/36/97/00/1170369700.db2.gz	CUQWYZPYQCDKKE-ZETCQYMHSA-N	0	0	174.200	0.054	10	30		ACEERN
C#CC1(O)CN([C@H](C)CCC)C1	1336476077	1170370673	/nfs/dbraw/zinc/37/06/73/1170370673.db2.gz	DNPBATNADLGQOL-SECBINFHSA-N	0	0	167.252	0.855	10	30		ACEERN
C#CC1(O)CN([C@@H](C)CCC)C1	1336476079	1170370804	/nfs/dbraw/zinc/37/08/04/1170370804.db2.gz	DNPBATNADLGQOL-VIFPVBQESA-N	0	0	167.252	0.855	10	30		ACEERN
C=CC[C@H](CO)CNc1nc(C)no1	1336569842	1170373647	/nfs/dbraw/zinc/37/36/47/1170373647.db2.gz	PLLGQPXZCMQNGK-QMMMGPOBSA-N	0	0	197.238	0.975	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@H](F)CC	1336522248	1170373692	/nfs/dbraw/zinc/37/36/92/1170373692.db2.gz	SVZOURKBHWPXTA-DTWKUNHWSA-N	0	0	199.225	0.595	10	30		ACEERN
C=CC[C@H](CO)Nc1ncc(O)cn1	1336593083	1170374245	/nfs/dbraw/zinc/37/42/45/1170374245.db2.gz	RQCFABCMXXGADK-SSDOTTSWSA-N	0	0	195.222	0.531	10	30		ACEERN
C#CCOCCNc1nc(C)no1	1336588549	1170374260	/nfs/dbraw/zinc/37/42/60/1170374260.db2.gz	JHPIAKPXUPBGPR-UHFFFAOYSA-N	0	0	181.195	0.440	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncc(O)cn1	1336593085	1170374324	/nfs/dbraw/zinc/37/43/24/1170374324.db2.gz	RQCFABCMXXGADK-ZETCQYMHSA-N	0	0	195.222	0.531	10	30		ACEERN
C=CC[C@@H](CO)CNc1nc(C)no1	1336569841	1170374830	/nfs/dbraw/zinc/37/48/30/1170374830.db2.gz	PLLGQPXZCMQNGK-MRVPVSSYSA-N	0	0	197.238	0.975	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H](F)CC	1336522242	1170375227	/nfs/dbraw/zinc/37/52/27/1170375227.db2.gz	SVZOURKBHWPXTA-BDAKNGLRSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CCC1(NC(=O)C(=C)CO)CCC1	1336567625	1170375367	/nfs/dbraw/zinc/37/53/67/1170375367.db2.gz	WCBGBUBRSDKPIZ-UHFFFAOYSA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H](F)CC	1336522251	1170375415	/nfs/dbraw/zinc/37/54/15/1170375415.db2.gz	SVZOURKBHWPXTA-RKDXNWHRSA-N	0	0	199.225	0.595	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@@H](F)CC	1336522249	1170375429	/nfs/dbraw/zinc/37/54/29/1170375429.db2.gz	SVZOURKBHWPXTA-IUCAKERBSA-N	0	0	199.225	0.595	10	30		ACEERN
C#C[C@H](NC(=O)C=C)C1CCOCC1	1336701087	1170375766	/nfs/dbraw/zinc/37/57/66/1170375766.db2.gz	DOPPXLCNTYBXRT-JTQLQIEISA-N	0	0	193.246	0.717	10	30		ACEERN
C#CCNC(=O)NCC(C)(C)[C@H](C)O	1336659966	1170376313	/nfs/dbraw/zinc/37/63/13/1170376313.db2.gz	ORKDJVWUEVCWKX-QMMMGPOBSA-N	0	0	198.266	0.326	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)C(=C)CO	1336614438	1170377287	/nfs/dbraw/zinc/37/72/87/1170377287.db2.gz	NPUUJAWJOQCWGE-VIFPVBQESA-N	0	0	181.235	0.712	10	30		ACEERN
C=CC(=O)NC[C@@H]1CCO[C@H]1C=C	1336681392	1170377541	/nfs/dbraw/zinc/37/75/41/1170377541.db2.gz	JWFIYSBDHXGAGI-IUCAKERBSA-N	0	0	181.235	0.880	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@H](C)C#N)co1	1336700316	1170377719	/nfs/dbraw/zinc/37/77/19/1170377719.db2.gz	ANCFXFAYFXTHEK-ZCFIWIBFSA-N	0	0	193.206	0.967	10	30		ACEERN
Cc1nc(C(=O)N(C)[C@@H](C)C#N)co1	1336700315	1170377732	/nfs/dbraw/zinc/37/77/32/1170377732.db2.gz	ANCFXFAYFXTHEK-LURJTMIESA-N	0	0	193.206	0.967	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)C(=C)CO	1336614436	1170377911	/nfs/dbraw/zinc/37/79/11/1170377911.db2.gz	NPUUJAWJOQCWGE-SECBINFHSA-N	0	0	181.235	0.712	10	30		ACEERN
C#CCNC(=O)NCC(C)(C)[C@@H](C)O	1336659965	1170378331	/nfs/dbraw/zinc/37/83/31/1170378331.db2.gz	ORKDJVWUEVCWKX-MRVPVSSYSA-N	0	0	198.266	0.326	10	30		ACEERN
C#C[C@@H](NC(=O)C=C)C1CCOCC1	1336701088	1170378390	/nfs/dbraw/zinc/37/83/90/1170378390.db2.gz	DOPPXLCNTYBXRT-SNVBAGLBSA-N	0	0	193.246	0.717	10	30		ACEERN
CON=CC(=O)N1CCCSC1	1336663572	1170378395	/nfs/dbraw/zinc/37/83/95/1170378395.db2.gz	BOTASXZGXVYHDF-UHFFFAOYSA-N	0	0	188.252	0.542	10	30		ACEERN
C#CC(=O)NCCC[C@@H]1CCOC1=O	1336889463	1170383346	/nfs/dbraw/zinc/38/33/46/1170383346.db2.gz	SFVCUQRBDINMJK-MRVPVSSYSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CC(=O)NCCC[C@H]1CCOC1=O	1336889464	1170383430	/nfs/dbraw/zinc/38/34/30/1170383430.db2.gz	SFVCUQRBDINMJK-QMMMGPOBSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1nccnc1C	1336889054	1170384198	/nfs/dbraw/zinc/38/41/98/1170384198.db2.gz	PABIFYLZNKXITM-QMMMGPOBSA-N	0	0	189.218	0.595	10	30		ACEERN
C#CC(=O)N[C@H](C)c1nccnc1C	1336889053	1170384256	/nfs/dbraw/zinc/38/42/56/1170384256.db2.gz	PABIFYLZNKXITM-MRVPVSSYSA-N	0	0	189.218	0.595	10	30		ACEERN
C#CC(=O)NCc1coc(CC)n1	1336888223	1170384564	/nfs/dbraw/zinc/38/45/64/1170384564.db2.gz	IBWHDRYUFMTOHJ-UHFFFAOYSA-N	0	0	178.191	0.486	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H](F)CC	1337206031	1170387617	/nfs/dbraw/zinc/38/76/17/1170387617.db2.gz	WTSJMFNIZOIVGV-SFYZADRCSA-N	0	0	189.230	0.788	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](F)CC	1337121907	1170387703	/nfs/dbraw/zinc/38/77/03/1170387703.db2.gz	OHLUFCAEYQCMAN-VIFPVBQESA-N	0	0	181.210	0.830	10	30		ACEERN
C#CCN(C)C(=O)[C@H](F)CC	1337234308	1170388077	/nfs/dbraw/zinc/38/80/77/1170388077.db2.gz	HUYFDFOLWDEONW-SSDOTTSWSA-N	0	0	157.188	0.826	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H](F)CC	1337206029	1170388883	/nfs/dbraw/zinc/38/88/83/1170388883.db2.gz	WTSJMFNIZOIVGV-JGVFFNPUSA-N	0	0	189.230	0.788	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](F)CC	1337234310	1170388964	/nfs/dbraw/zinc/38/89/64/1170388964.db2.gz	HUYFDFOLWDEONW-ZETCQYMHSA-N	0	0	157.188	0.826	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](F)CC	1337121901	1170389186	/nfs/dbraw/zinc/38/91/86/1170389186.db2.gz	OHLUFCAEYQCMAN-SECBINFHSA-N	0	0	181.210	0.830	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H](F)CC	1337206028	1170389272	/nfs/dbraw/zinc/38/92/72/1170389272.db2.gz	WTSJMFNIZOIVGV-HTQZYQBOSA-N	0	0	189.230	0.788	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H](F)CC	1337206032	1170389954	/nfs/dbraw/zinc/38/99/54/1170389954.db2.gz	WTSJMFNIZOIVGV-YUMQZZPRSA-N	0	0	189.230	0.788	10	30		ACEERN
C#CCCCn1nnnc1N(C)CC	1337171949	1170390244	/nfs/dbraw/zinc/39/02/44/1170390244.db2.gz	AXKDMAVGCXPIHX-UHFFFAOYSA-N	0	0	193.254	0.543	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@@H]1F	1337412316	1170390649	/nfs/dbraw/zinc/39/06/49/1170390649.db2.gz	FWHCDHCCHKCICU-SFYZADRCSA-N	0	0	169.199	0.826	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC(=C)C	1337301198	1170391461	/nfs/dbraw/zinc/39/14/61/1170391461.db2.gz	MZOKNSVGIHDGMK-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1C[C@H]1F	1337412312	1170391494	/nfs/dbraw/zinc/39/14/94/1170391494.db2.gz	FWHCDHCCHKCICU-JGVFFNPUSA-N	0	0	169.199	0.826	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1C[C@@H]1F	1337412317	1170391973	/nfs/dbraw/zinc/39/19/73/1170391973.db2.gz	FWHCDHCCHKCICU-YUMQZZPRSA-N	0	0	169.199	0.826	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@H]1F	1337412293	1170392125	/nfs/dbraw/zinc/39/21/25/1170392125.db2.gz	FWHCDHCCHKCICU-HTQZYQBOSA-N	0	0	169.199	0.826	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC(=C)C	1337301197	1170392296	/nfs/dbraw/zinc/39/22/96/1170392296.db2.gz	MZOKNSVGIHDGMK-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)C1(C)CC1	1337467523	1170393025	/nfs/dbraw/zinc/39/30/25/1170393025.db2.gz	KSJGLPXBCANTIZ-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)C1(C)CC1	1337467524	1170394796	/nfs/dbraw/zinc/39/47/96/1170394796.db2.gz	KSJGLPXBCANTIZ-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)NC1CC1	1337602811	1170395134	/nfs/dbraw/zinc/39/51/34/1170395134.db2.gz	UTXFXKLCSKWUQB-SECBINFHSA-N	0	0	198.266	0.775	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)NC1CC1	1337602812	1170395345	/nfs/dbraw/zinc/39/53/45/1170395345.db2.gz	UTXFXKLCSKWUQB-VIFPVBQESA-N	0	0	198.266	0.775	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1F	1337618105	1170395830	/nfs/dbraw/zinc/39/58/30/1170395830.db2.gz	PSSCKDMDKVYEMI-HLTSFMKQSA-N	0	0	199.225	0.499	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H]1C[C@H]1F	1337618106	1170396357	/nfs/dbraw/zinc/39/63/57/1170396357.db2.gz	PSSCKDMDKVYEMI-HRDYMLBCSA-N	0	0	199.225	0.499	10	30		ACEERN
C#CCOCCNc1nncs1	1337707950	1170398342	/nfs/dbraw/zinc/39/83/42/1170398342.db2.gz	UGPMYJPNMFUUNW-UHFFFAOYSA-N	0	0	183.236	0.600	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@@H]1C[C@H]1F	1337618107	1170397533	/nfs/dbraw/zinc/39/75/33/1170397533.db2.gz	PSSCKDMDKVYEMI-IWSPIJDZSA-N	0	0	199.225	0.499	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H]1C[C@@H]1F	1337618108	1170397795	/nfs/dbraw/zinc/39/77/95/1170397795.db2.gz	PSSCKDMDKVYEMI-VGMNWLOBSA-N	0	0	199.225	0.499	10	30		ACEERN
C=C(C)CN(C)c1c[nH]c(=O)[nH]c1=O	1337818876	1170399961	/nfs/dbraw/zinc/39/99/61/1170399961.db2.gz	FNLJKVOZSLZYHT-UHFFFAOYSA-N	0	0	195.222	0.900	10	30		ACEERN
C#CCCNc1c[nH]c(=O)[nH]c1=O	1337772458	1170400217	/nfs/dbraw/zinc/40/02/17/1170400217.db2.gz	VXTAXCUKTUEYFX-UHFFFAOYSA-N	0	0	179.179	0.323	10	30		ACEERN
C#Cc1ccc(N2CC(CO)C2)nc1	1337930771	1170402922	/nfs/dbraw/zinc/40/29/22/1170402922.db2.gz	BILBAOQHNQDWBT-UHFFFAOYSA-N	0	0	188.230	0.491	10	30		ACEERN
O=C(CC1CSC1)NO	1338290399	1170408775	/nfs/dbraw/zinc/40/87/75/1170408775.db2.gz	VEXPBDCQFPPYKY-UHFFFAOYSA-N	0	0	147.199	0.245	10	30		ACEERN
C=CC(=O)N[C@@H](CC(=C)C)C(=O)OC	1338395862	1170410368	/nfs/dbraw/zinc/41/03/68/1170410368.db2.gz	YPBPHUCSVXPNTL-QMMMGPOBSA-N	0	0	197.234	0.796	10	30		ACEERN
C=CC(=O)N[C@H](CC(=C)C)C(=O)OC	1338395854	1170411490	/nfs/dbraw/zinc/41/14/90/1170411490.db2.gz	YPBPHUCSVXPNTL-MRVPVSSYSA-N	0	0	197.234	0.796	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@@H]1F	1338728972	1170412171	/nfs/dbraw/zinc/41/21/71/1170412171.db2.gz	XIJGBXLGUBEQMT-BDAKNGLRSA-N	0	0	179.194	0.439	10	30		ACEERN
C=C(C)CCC(=O)N[C@H](C)C(N)=O	1338866947	1170412284	/nfs/dbraw/zinc/41/22/84/1170412284.db2.gz	FMDANAPFSFVSRZ-SSDOTTSWSA-N	0	0	184.239	0.333	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1C[C@@H]1F	1338728980	1170412938	/nfs/dbraw/zinc/41/29/38/1170412938.db2.gz	XIJGBXLGUBEQMT-IUCAKERBSA-N	0	0	179.194	0.439	10	30		ACEERN
C=CC[C@H](C)NC(=O)N[C@H]1CNOC1	1338712322	1170413131	/nfs/dbraw/zinc/41/31/31/1170413131.db2.gz	WFVBWSORUWKUCA-YUMQZZPRSA-N	0	0	199.254	0.154	10	30		ACEERN
C=CC[C@@H](C)NC(=O)N[C@@H]1CNOC1	1338712312	1170413171	/nfs/dbraw/zinc/41/31/71/1170413171.db2.gz	WFVBWSORUWKUCA-HTQZYQBOSA-N	0	0	199.254	0.154	10	30		ACEERN
C=CC[C@H](C)NC(=O)N[C@@H]1CNOC1	1338712315	1170413303	/nfs/dbraw/zinc/41/33/03/1170413303.db2.gz	WFVBWSORUWKUCA-JGVFFNPUSA-N	0	0	199.254	0.154	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1C[C@H]1F	1338728978	1170413623	/nfs/dbraw/zinc/41/36/23/1170413623.db2.gz	XIJGBXLGUBEQMT-DTWKUNHWSA-N	0	0	179.194	0.439	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1F	1338728981	1170413761	/nfs/dbraw/zinc/41/37/61/1170413761.db2.gz	XIJGBXLGUBEQMT-RKDXNWHRSA-N	0	0	179.194	0.439	10	30		ACEERN
CCc1ncoc1C(=O)N(C)CC#N	1338820695	1170413826	/nfs/dbraw/zinc/41/38/26/1170413826.db2.gz	FLQRNZSSWIQTFU-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
C=C(C)CCC(=O)N1CC(CO)C1	1338948454	1170414422	/nfs/dbraw/zinc/41/44/22/1170414422.db2.gz	JCQPEEMAIIXGCX-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
C=CC[C@@H](C)NC(=O)N[C@H]1CNOC1	1338712317	1170414458	/nfs/dbraw/zinc/41/44/58/1170414458.db2.gz	WFVBWSORUWKUCA-SFYZADRCSA-N	0	0	199.254	0.154	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)n1ccnc1	1339018201	1170415431	/nfs/dbraw/zinc/41/54/31/1170415431.db2.gz	UEXHDDMTEHBJCR-SECBINFHSA-N	0	0	191.234	0.584	10	30		ACEERN
CC#CC(=O)N(C)Cc1cnccn1	1339102462	1170415915	/nfs/dbraw/zinc/41/59/15/1170415915.db2.gz	LIHPRLVLUXWPHT-UHFFFAOYSA-N	0	0	189.218	0.458	10	30		ACEERN
C#CCCNC(=O)[C@H](C)n1ccnc1	1339018202	1170415995	/nfs/dbraw/zinc/41/59/95/1170415995.db2.gz	UEXHDDMTEHBJCR-VIFPVBQESA-N	0	0	191.234	0.584	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](F)CC)C1	1339130353	1170416215	/nfs/dbraw/zinc/41/62/15/1170416215.db2.gz	IZBAUMHQWPRXPV-SSDOTTSWSA-N	0	0	187.189	0.918	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](F)CC)C1	1339130354	1170416328	/nfs/dbraw/zinc/41/63/28/1170416328.db2.gz	IZBAUMHQWPRXPV-ZETCQYMHSA-N	0	0	187.189	0.918	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCCCC(N)=O	1339080563	1170417189	/nfs/dbraw/zinc/41/71/89/1170417189.db2.gz	XLRDOQVVZXOMBE-ZETCQYMHSA-N	0	0	197.238	0.060	10	30		ACEERN
CC#CC(=O)NCC(C)(C)[C@H](C)O	1339265067	1170418371	/nfs/dbraw/zinc/41/83/71/1170418371.db2.gz	OLWOWQSBUMNERS-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
CC#CC(=O)NCC(C)(C)[C@@H](C)O	1339265066	1170419056	/nfs/dbraw/zinc/41/90/56/1170419056.db2.gz	OLWOWQSBUMNERS-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
N#CCCNC(=O)CCCCC(N)=O	1339409158	1170419631	/nfs/dbraw/zinc/41/96/31/1170419631.db2.gz	BWBZFEPIQSEDQW-UHFFFAOYSA-N	0	0	197.238	0.062	10	30		ACEERN
COc1cc(NC(=O)CC#N)n(C)n1	1340049989	1170422521	/nfs/dbraw/zinc/42/25/21/1170422521.db2.gz	QXJVTRRJLGNHIX-UHFFFAOYSA-N	0	0	194.194	0.281	10	30		ACEERN
C#CCCOC(=O)CO[C@H]1CCOC1	1339997713	1170423061	/nfs/dbraw/zinc/42/30/61/1170423061.db2.gz	IALZEBMTCFCRTG-VIFPVBQESA-N	0	0	198.218	0.358	10	30		ACEERN
C#CCCOC(=O)CO[C@@H]1CCOC1	1339997707	1170423994	/nfs/dbraw/zinc/42/39/94/1170423994.db2.gz	IALZEBMTCFCRTG-SECBINFHSA-N	0	0	198.218	0.358	10	30		ACEERN
C=CCCN(C)c1nnnn1CC=C	1340207909	1170425620	/nfs/dbraw/zinc/42/56/20/1170425620.db2.gz	DLULOWCXGQQNNF-UHFFFAOYSA-N	0	0	193.254	0.871	10	30		ACEERN
C=C1CCN(c2nnnn2C)CC1	1340208067	1170425746	/nfs/dbraw/zinc/42/57/46/1170425746.db2.gz	GSWOTWQWIDAEBH-UHFFFAOYSA-N	0	0	179.227	0.367	10	30		ACEERN
C=CCCN(C)c1nnnn1CC	1340221033	1170426048	/nfs/dbraw/zinc/42/60/48/1170426048.db2.gz	AULLCIVOJUWYNA-UHFFFAOYSA-N	0	0	181.243	0.705	10	30		ACEERN
C=CC(C)(C)CC(=O)N[C@H]1CNOC1	1341174302	1170432674	/nfs/dbraw/zinc/43/26/74/1170432674.db2.gz	CQQRHYOSZGOBAX-QMMMGPOBSA-N	0	0	198.266	0.608	10	30		ACEERN
COCn1nc(C)c(C)c(C#N)c1=O	1342405845	1170446712	/nfs/dbraw/zinc/44/67/12/1170446712.db2.gz	GXKFMSZMRCKBQK-UHFFFAOYSA-N	0	0	193.206	0.336	10	30		ACEERN
C#C[C@@H]1CCCCN1Cc1nc[nH]n1	1342385357	1170447511	/nfs/dbraw/zinc/44/75/11/1170447511.db2.gz	HNZHGGRJSZDQRG-SECBINFHSA-N	0	0	190.250	0.792	10	30		ACEERN
C#C[C@H]1CCCCN1Cc1nc[nH]n1	1342385359	1170448482	/nfs/dbraw/zinc/44/84/82/1170448482.db2.gz	HNZHGGRJSZDQRG-VIFPVBQESA-N	0	0	190.250	0.792	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@H]1CCC(=O)O1	1342654048	1170449297	/nfs/dbraw/zinc/44/92/97/1170449297.db2.gz	VRZHANJTCQSUBG-JGVFFNPUSA-N	0	0	196.202	0.647	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@H]1CCC(=O)O1	1342654046	1170449862	/nfs/dbraw/zinc/44/98/62/1170449862.db2.gz	VRZHANJTCQSUBG-HTQZYQBOSA-N	0	0	196.202	0.647	10	30		ACEERN
C=CC(C)(C)NC(=O)CC1OCCO1	1342706236	1170449971	/nfs/dbraw/zinc/44/99/71/1170449971.db2.gz	AJGYQUPAPYZXJD-UHFFFAOYSA-N	0	0	199.250	0.830	10	30		ACEERN
N#CCC(=O)Nc1cnccc1CO	1342891866	1170452335	/nfs/dbraw/zinc/45/23/35/1170452335.db2.gz	DVCBYJDFMIAVFF-UHFFFAOYSA-N	0	0	191.190	0.426	10	30		ACEERN
C#CC(=O)NC(C)(C)c1nc(C)no1	1343057646	1170454305	/nfs/dbraw/zinc/45/43/05/1170454305.db2.gz	FRAMZRGLBMLSCR-UHFFFAOYSA-N	0	0	193.206	0.363	10	30		ACEERN
N#CC1(CN2C[C@H]3C[C@@]3(CO)C2)CC1	1343236210	1170455636	/nfs/dbraw/zinc/45/56/36/1170455636.db2.gz	GQZGLMCLKLVLTP-KOLCDFICSA-N	0	0	192.262	0.604	10	30		ACEERN
C#CC(=O)N[C@@H]1CCc2c[nH]nc2C1	1343057726	1170455717	/nfs/dbraw/zinc/45/57/17/1170455717.db2.gz	IFKGBZFRNFRBEQ-MRVPVSSYSA-N	0	0	189.218	0.016	10	30		ACEERN
N#CC1(CN2C[C@@H]3C[C@]3(CO)C2)CC1	1343236209	1170455814	/nfs/dbraw/zinc/45/58/14/1170455814.db2.gz	GQZGLMCLKLVLTP-GXSJLCMTSA-N	0	0	192.262	0.604	10	30		ACEERN
C#CC(=O)N[C@H]1CCc2c[nH]nc2C1	1343057727	1170455911	/nfs/dbraw/zinc/45/59/11/1170455911.db2.gz	IFKGBZFRNFRBEQ-QMMMGPOBSA-N	0	0	189.218	0.016	10	30		ACEERN
C#CC[C@H](C)OC(=O)c1ccn(C)n1	1343366190	1170456515	/nfs/dbraw/zinc/45/65/15/1170456515.db2.gz	BNQSWNNTCBRPLW-QMMMGPOBSA-N	0	0	192.218	0.989	10	30		ACEERN
C#CC[C@@H](C)OC(=O)c1ccn(C)n1	1343366187	1170456809	/nfs/dbraw/zinc/45/68/09/1170456809.db2.gz	BNQSWNNTCBRPLW-MRVPVSSYSA-N	0	0	192.218	0.989	10	30		ACEERN
CC#CC(=O)N1CCn2cncc2C1	1343779777	1170459271	/nfs/dbraw/zinc/45/92/71/1170459271.db2.gz	CFINHMPYLNDWBU-UHFFFAOYSA-N	0	0	189.218	0.249	10	30		ACEERN
CC#CC(=O)NCCc1nc(C)no1	1343730820	1170459324	/nfs/dbraw/zinc/45/93/24/1170459324.db2.gz	ASPNMWSLEVQKRU-UHFFFAOYSA-N	0	0	193.206	0.060	10	30		ACEERN
C=CCOC(=O)[C@H]1C[C@@H](C(=O)OC)C1	1343878759	1170460292	/nfs/dbraw/zinc/46/02/92/1170460292.db2.gz	HTKFRYNXNMHCOZ-OCAPTIKFSA-N	0	0	198.218	0.915	10	30		ACEERN
C=C[C@H](OC(=O)[C@@H]1C[C@@H]1C)C(=O)OC	1343919677	1170460356	/nfs/dbraw/zinc/46/03/56/1170460356.db2.gz	JHTOWFNQIGEZGB-RNJXMRFFSA-N	0	0	198.218	0.913	10	30		ACEERN
C=CCCOC(=O)CCC(N)=O	1343965476	1170460419	/nfs/dbraw/zinc/46/04/19/1170460419.db2.gz	BZCYENIIDSMYEX-UHFFFAOYSA-N	0	0	171.196	0.371	10	30		ACEERN
C=C[C@H](OC(=O)[C@H]1C[C@H]1C)C(=O)OC	1343919674	1170460809	/nfs/dbraw/zinc/46/08/09/1170460809.db2.gz	JHTOWFNQIGEZGB-CSMHCCOUSA-N	0	0	198.218	0.913	10	30		ACEERN
COC(=O)[C@@H](C)CC=[NH+]n1cnnc1	1343847175	1170460852	/nfs/dbraw/zinc/46/08/52/1170460852.db2.gz	SDHQXRFNZXGLSJ-ZETCQYMHSA-N	0	0	196.210	0.311	10	30		ACEERN
COC(=O)[C@H](C)CC=[NH+]n1cnnc1	1343847174	1170460953	/nfs/dbraw/zinc/46/09/53/1170460953.db2.gz	SDHQXRFNZXGLSJ-SSDOTTSWSA-N	0	0	196.210	0.311	10	30		ACEERN
C[C@@H](CC#N)C(=O)OC[C@@H]1CCO1	1344306000	1170461834	/nfs/dbraw/zinc/46/18/34/1170461834.db2.gz	ALTJNXWDWDFJHH-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@H](CC#N)C(=O)OC[C@@H]1CCO1	1344305999	1170461979	/nfs/dbraw/zinc/46/19/79/1170461979.db2.gz	ALTJNXWDWDFJHH-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@H](CC#N)C(=O)OC[C@H]1CCO1	1344305997	1170462022	/nfs/dbraw/zinc/46/20/22/1170462022.db2.gz	ALTJNXWDWDFJHH-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@@H](CC#N)C(=O)OC[C@H]1CCO1	1344305998	1170462336	/nfs/dbraw/zinc/46/23/36/1170462336.db2.gz	ALTJNXWDWDFJHH-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H]1C[C@H]1OC	1344087466	1170462370	/nfs/dbraw/zinc/46/23/70/1170462370.db2.gz	MNXPAAZVSZHFGA-BWZBUEFSSA-N	0	0	168.192	0.586	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@@H]1C[C@H]1OC	1344376147	1170462772	/nfs/dbraw/zinc/46/27/72/1170462772.db2.gz	KJORSWVFCRCKJQ-IWSPIJDZSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@H]1OC	1344087469	1170463499	/nfs/dbraw/zinc/46/34/99/1170463499.db2.gz	MNXPAAZVSZHFGA-XLPZGREQSA-N	0	0	168.192	0.586	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@@H]1C[C@H]1OC	1344376146	1170463613	/nfs/dbraw/zinc/46/36/13/1170463613.db2.gz	KJORSWVFCRCKJQ-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)C#CC)C1	1344657084	1170464247	/nfs/dbraw/zinc/46/42/47/1170464247.db2.gz	QSPBBZNSGJUPEJ-JTQLQIEISA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCOCCCOC(=O)CC	1344394995	1170464386	/nfs/dbraw/zinc/46/43/86/1170464386.db2.gz	SZISTQJXCICHRU-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CC[C@@H](F)C1	1344493596	1170464811	/nfs/dbraw/zinc/46/48/11/1170464811.db2.gz	CHMITJLYOXWJRT-DTWKUNHWSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CCOCCOC(=O)[C@H](F)CC	1344451776	1170464819	/nfs/dbraw/zinc/46/48/19/1170464819.db2.gz	DTOJMMACRQPIRC-MRVPVSSYSA-N	0	0	188.198	0.928	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)C#CC)C1	1344657090	1170464851	/nfs/dbraw/zinc/46/48/51/1170464851.db2.gz	QSPBBZNSGJUPEJ-SNVBAGLBSA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC[C@H](F)C1	1344493594	1170464873	/nfs/dbraw/zinc/46/48/73/1170464873.db2.gz	CHMITJLYOXWJRT-BDAKNGLRSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@H](C)CC#C	1344652600	1170464954	/nfs/dbraw/zinc/46/49/54/1170464954.db2.gz	AJNIRGSXWWRWOG-NXEZZACHSA-N	0	0	194.230	0.980	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@H](C)CC#C	1344652618	1170465076	/nfs/dbraw/zinc/46/50/76/1170465076.db2.gz	AJNIRGSXWWRWOG-ZJUUUORDSA-N	0	0	194.230	0.980	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@@H](C)CC#C	1344652614	1170465203	/nfs/dbraw/zinc/46/52/03/1170465203.db2.gz	AJNIRGSXWWRWOG-VHSXEESVSA-N	0	0	194.230	0.980	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC[C@@H](F)C1	1344493598	1170465512	/nfs/dbraw/zinc/46/55/12/1170465512.db2.gz	CHMITJLYOXWJRT-RKDXNWHRSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CCOCCOC(=O)[C@@H](F)CC	1344451777	1170465713	/nfs/dbraw/zinc/46/57/13/1170465713.db2.gz	DTOJMMACRQPIRC-QMMMGPOBSA-N	0	0	188.198	0.928	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@@H](C)CC#C	1344652608	1170465885	/nfs/dbraw/zinc/46/58/85/1170465885.db2.gz	AJNIRGSXWWRWOG-UWVGGRQHSA-N	0	0	194.230	0.980	10	30		ACEERN
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CCN(OC)C(=O)[C@H](C)CC#N	1347836409	1170498423	/nfs/dbraw/zinc/49/84/23/1170498423.db2.gz	JTPQSUQONJWYAZ-SSDOTTSWSA-N	0	0	170.212	0.946	10	30		ACEERN
CC#CC(=O)NCc1nocc1C	1348155527	1170498920	/nfs/dbraw/zinc/49/89/20/1170498920.db2.gz	PWSCRPCJIOGLKU-UHFFFAOYSA-N	0	0	178.191	0.623	10	30		ACEERN
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C#C[C@H](C)N(C)c1ncc(O)cn1	1348125520	1170499770	/nfs/dbraw/zinc/49/97/70/1170499770.db2.gz	HBHAOIWCIMAAFP-ZETCQYMHSA-N	0	0	177.207	0.640	10	30		ACEERN
C#C[C@@H](C)N(C)c1ncc(O)cn1	1348125513	1170499865	/nfs/dbraw/zinc/49/98/65/1170499865.db2.gz	HBHAOIWCIMAAFP-SSDOTTSWSA-N	0	0	177.207	0.640	10	30		ACEERN
C=CCC1(O)CN(C(=O)[C@H]2C[C@H]2F)C1	1348337362	1170501395	/nfs/dbraw/zinc/50/13/95/1170501395.db2.gz	BQBMNIIRVHNPAO-JGVFFNPUSA-N	0	0	199.225	0.494	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H]1C[C@@H]1F	1348451840	1170501492	/nfs/dbraw/zinc/50/14/92/1170501492.db2.gz	PDMXDLDVZUKCEV-CSMHCCOUSA-N	0	0	187.214	0.398	10	30		ACEERN
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CCN(OC)C(=O)C#CC1CC1	1348365907	1170502080	/nfs/dbraw/zinc/50/20/80/1170502080.db2.gz	AXXXQWVTEKKTRW-UHFFFAOYSA-N	0	0	167.208	0.810	10	30		ACEERN
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C=CCC1(O)CN(C(=O)[C@@H]2C[C@H]2F)C1	1348337361	1170502901	/nfs/dbraw/zinc/50/29/01/1170502901.db2.gz	BQBMNIIRVHNPAO-HTQZYQBOSA-N	0	0	199.225	0.494	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1C[C@H]1F	1348451839	1170503006	/nfs/dbraw/zinc/50/30/06/1170503006.db2.gz	PDMXDLDVZUKCEV-BWZBUEFSSA-N	0	0	187.214	0.398	10	30		ACEERN
C=CCC1(O)CN(C(=O)[C@@H]2C[C@@H]2F)C1	1348337363	1170503068	/nfs/dbraw/zinc/50/30/68/1170503068.db2.gz	BQBMNIIRVHNPAO-SFYZADRCSA-N	0	0	199.225	0.494	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1CCN(O)C1=O	1348654609	1170503841	/nfs/dbraw/zinc/50/38/41/1170503841.db2.gz	ORUYJODYTPWZBV-ZETCQYMHSA-N	0	0	198.222	0.059	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(=C)CC(C)C	1348707451	1170504078	/nfs/dbraw/zinc/50/40/78/1170504078.db2.gz	PRLXEFNETHUQKJ-SNVBAGLBSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(=C)CC(C)C	1348707450	1170504270	/nfs/dbraw/zinc/50/42/70/1170504270.db2.gz	PRLXEFNETHUQKJ-JTQLQIEISA-N	0	0	195.262	0.699	10	30		ACEERN
CN(CCC#N)C(=O)[C@H]1CCC(=O)O1	1348514420	1170504284	/nfs/dbraw/zinc/50/42/84/1170504284.db2.gz	YKMASFMWIFJONV-SSDOTTSWSA-N	0	0	196.206	0.064	10	30		ACEERN
C=C(CC)C(=O)N[C@@H]1CCN(O)C1=O	1348654608	1170504320	/nfs/dbraw/zinc/50/43/20/1170504320.db2.gz	ORUYJODYTPWZBV-SSDOTTSWSA-N	0	0	198.222	0.059	10	30		ACEERN
N#CC1(C[C@H](O)Cn2cnnc2)CC1	1348815977	1170505508	/nfs/dbraw/zinc/50/55/08/1170505508.db2.gz	ZHKFIYGDKWZMAV-QMMMGPOBSA-N	0	0	192.222	0.333	10	30		ACEERN
N#CC1(C[C@@H](O)Cn2cnnc2)CC1	1348815976	1170506712	/nfs/dbraw/zinc/50/67/12/1170506712.db2.gz	ZHKFIYGDKWZMAV-MRVPVSSYSA-N	0	0	192.222	0.333	10	30		ACEERN
C#CCOCCN(C)C(=O)CCF	1348890453	1170506864	/nfs/dbraw/zinc/50/68/64/1170506864.db2.gz	DZZZWMAWPMBLBS-UHFFFAOYSA-N	0	0	187.214	0.454	10	30		ACEERN
C=C(CC)C(=O)N1CC[C@@]2(O)C[C@H]2C1	1348873793	1170506965	/nfs/dbraw/zinc/50/69/65/1170506965.db2.gz	VEQPKPMYJMSSRC-GXSJLCMTSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C(CC)C(=O)N1CC[C@H](O)C1	1349174978	1170508279	/nfs/dbraw/zinc/50/82/79/1170508279.db2.gz	BCQSKQHSZCVYJV-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C#CCOC(=O)c1conc1COC	1348994109	1170509066	/nfs/dbraw/zinc/50/90/66/1170509066.db2.gz	HPJBBSCSAZUTGZ-UHFFFAOYSA-N	0	0	195.174	0.611	10	30		ACEERN
C=C(CC(C)C)C(=O)N1CCOCN1	1349396083	1170509268	/nfs/dbraw/zinc/50/92/68/1170509268.db2.gz	NQXYEVXKMXVFDT-UHFFFAOYSA-N	0	0	198.266	0.910	10	30		ACEERN
C=C(CO)C(=O)NCc1nocc1C	1349202014	1170509707	/nfs/dbraw/zinc/50/97/07/1170509707.db2.gz	HBYHNPBMGZWVHQ-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
N#C[C@H](NC(=O)[C@H]1C[C@H]1F)C1CC1	1349493767	1170510537	/nfs/dbraw/zinc/51/05/37/1170510537.db2.gz	HUKQBLKICPWLTJ-RNJXMRFFSA-N	0	0	182.198	0.763	10	30		ACEERN
N#C[C@H](NC(=O)[C@@H]1C[C@@H]1F)C1CC1	1349493716	1170510686	/nfs/dbraw/zinc/51/06/86/1170510686.db2.gz	HUKQBLKICPWLTJ-CSMHCCOUSA-N	0	0	182.198	0.763	10	30		ACEERN
N#C[C@H](NC(=O)[C@@H]1C[C@H]1F)C1CC1	1349493765	1170512070	/nfs/dbraw/zinc/51/20/70/1170512070.db2.gz	HUKQBLKICPWLTJ-PRJMDXOYSA-N	0	0	182.198	0.763	10	30		ACEERN
C#CCOCCC(=O)OC[C@H]1CCO1	1349642707	1170512090	/nfs/dbraw/zinc/51/20/90/1170512090.db2.gz	YTYDXIOVMBHYSY-SECBINFHSA-N	0	0	198.218	0.358	10	30		ACEERN
C=C(CC(C)C)C(=O)Nn1ccnn1	1349912696	1170515812	/nfs/dbraw/zinc/51/58/12/1170515812.db2.gz	OVGYUWAONDABID-UHFFFAOYSA-N	0	0	194.238	0.951	10	30		ACEERN
C#CCOCCC(=O)OC[C@@H]1CCO1	1349642710	1170512353	/nfs/dbraw/zinc/51/23/53/1170512353.db2.gz	YTYDXIOVMBHYSY-VIFPVBQESA-N	0	0	198.218	0.358	10	30		ACEERN
N#C[C@H](NC(=O)[C@H]1C[C@@H]1F)C1CC1	1349493763	1170512370	/nfs/dbraw/zinc/51/23/70/1170512370.db2.gz	HUKQBLKICPWLTJ-FXQIFTODSA-N	0	0	182.198	0.763	10	30		ACEERN
CC(=O)CCCc1cn(CC#N)nn1	1349722644	1170512728	/nfs/dbraw/zinc/51/27/28/1170512728.db2.gz	XHDNLXNADDPBMI-UHFFFAOYSA-N	0	0	192.222	0.713	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H]1CCCO1	1349825846	1170513169	/nfs/dbraw/zinc/51/31/69/1170513169.db2.gz	RXKWSQCMYJNDCA-IWSPIJDZSA-N	0	0	194.234	0.441	10	30		ACEERN
C=CCn1cc(CNCC#N)nn1	1349720367	1170513719	/nfs/dbraw/zinc/51/37/19/1170513719.db2.gz	HBIYAAFVFYEKPQ-UHFFFAOYSA-N	0	0	177.211	0.077	10	30		ACEERN
C#CC1(F)CN(C(=O)CC2CC2)C1	1349764097	1170513724	/nfs/dbraw/zinc/51/37/24/1170513724.db2.gz	CFATYKYWKJODMZ-UHFFFAOYSA-N	0	0	181.210	0.970	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@@H]1CCCO1	1349825828	1170513946	/nfs/dbraw/zinc/51/39/46/1170513946.db2.gz	RXKWSQCMYJNDCA-HRDYMLBCSA-N	0	0	194.234	0.441	10	30		ACEERN
N#CCCCOC(=O)c1ncccn1	1349795671	1170514202	/nfs/dbraw/zinc/51/42/02/1170514202.db2.gz	DXWIYRWGDKZANG-UHFFFAOYSA-N	0	0	191.190	0.937	10	30		ACEERN
COCCCc1cn(CC#N)nn1	1349720551	1170514265	/nfs/dbraw/zinc/51/42/65/1170514265.db2.gz	HVIJPVLVGXPTGO-UHFFFAOYSA-N	0	0	180.211	0.381	10	30		ACEERN
Cc1ncc(C)c(NCC#CCO)n1	1349867763	1170515017	/nfs/dbraw/zinc/51/50/17/1170515017.db2.gz	SOSSFVORDFLPMX-UHFFFAOYSA-N	0	0	191.234	0.501	10	30		ACEERN
Cn1ncc(C2CCC2)c1C(=O)NO	1350329714	1170517223	/nfs/dbraw/zinc/51/72/23/1170517223.db2.gz	LIXUJNAXSQCWOR-UHFFFAOYSA-N	0	0	195.222	0.807	10	30		ACEERN
CCOC(=O)COC(=O)[C@@H](C)CC#N	1350091370	1170517882	/nfs/dbraw/zinc/51/78/82/1170517882.db2.gz	XUMGTYABIJSICP-ZETCQYMHSA-N	0	0	199.206	0.642	10	30		ACEERN
CCOC(=O)COC(=O)[C@H](C)CC#N	1350091366	1170519666	/nfs/dbraw/zinc/51/96/66/1170519666.db2.gz	XUMGTYABIJSICP-SSDOTTSWSA-N	0	0	199.206	0.642	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@@H]1CCOC1	1350605215	1170520111	/nfs/dbraw/zinc/52/01/11/1170520111.db2.gz	IDMCFIGGDKQEAG-IUCAKERBSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@H]1CCOC1	1350605217	1170520330	/nfs/dbraw/zinc/52/03/30/1170520330.db2.gz	IDMCFIGGDKQEAG-RKDXNWHRSA-N	0	0	196.250	0.689	10	30		ACEERN
C#CCN(C)Cc1nncs1	1351386815	1170527773	/nfs/dbraw/zinc/52/77/73/1170527773.db2.gz	HNDVZPROPFRKRD-UHFFFAOYSA-N	0	0	167.237	0.603	10	30		ACEERN
COCC#CC(=O)NCC1CC1	1350541696	1170520750	/nfs/dbraw/zinc/52/07/50/1170520750.db2.gz	AQEOOGBUFVCKKO-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C=C(C)Cn1nnnc1N(C)C1CC1	1350598729	1170520845	/nfs/dbraw/zinc/52/08/45/1170520845.db2.gz	AYWMQEHCGDTJQU-UHFFFAOYSA-N	0	0	193.254	0.848	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@H]1CCOC1	1350605214	1170520895	/nfs/dbraw/zinc/52/08/95/1170520895.db2.gz	IDMCFIGGDKQEAG-DTWKUNHWSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@@H]1CCOC1	1350605212	1170521192	/nfs/dbraw/zinc/52/11/92/1170521192.db2.gz	IDMCFIGGDKQEAG-BDAKNGLRSA-N	0	0	196.250	0.689	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(C)=O	1350849863	1170522116	/nfs/dbraw/zinc/52/21/16/1170522116.db2.gz	CISWEZJUJYUAGB-QMMMGPOBSA-N	0	0	157.213	0.450	10	30		ACEERN
Cn1cc(Cl)c(NC(=O)CC#N)n1	1350953979	1170522671	/nfs/dbraw/zinc/52/26/71/1170522671.db2.gz	BPLOLQYUDUAZIZ-UHFFFAOYSA-N	0	0	198.613	0.926	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1=NCCS1	1350909051	1170523016	/nfs/dbraw/zinc/52/30/16/1170523016.db2.gz	YIBBNYSJOKOAEC-PHDIDXHHSA-N	0	0	195.247	0.365	10	30		ACEERN
C=C(CO)C(=O)NC1(C2CC2)CCC1	1350955126	1170523295	/nfs/dbraw/zinc/52/32/95/1170523295.db2.gz	GKRIYYQVJNMTGI-UHFFFAOYSA-N	0	0	195.262	0.984	10	30		ACEERN
C=C(C)C[C@H](CO)NC(C)=O	1350849861	1170523672	/nfs/dbraw/zinc/52/36/72/1170523672.db2.gz	CISWEZJUJYUAGB-MRVPVSSYSA-N	0	0	157.213	0.450	10	30		ACEERN
COCC#CC(=O)NC1(C)CC1	1350743170	1170523792	/nfs/dbraw/zinc/52/37/92/1170523792.db2.gz	BEXNFVQQSWJBEO-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
CC#CC(=O)N1CCC2(C1)C[NH+](C)C2	1350990964	1170524467	/nfs/dbraw/zinc/52/44/67/1170524467.db2.gz	CXJJJVICBXGFIW-UHFFFAOYSA-N	0	0	192.262	0.174	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CCC(F)F	1351022201	1170524604	/nfs/dbraw/zinc/52/46/04/1170524604.db2.gz	BSGKKPQRVDACRK-YFKPBYRVSA-N	0	0	192.165	0.032	10	30		ACEERN
C#CCN(C)c1nnnn1CCCC	1351009903	1170524618	/nfs/dbraw/zinc/52/46/18/1170524618.db2.gz	DEPNXAGEBJCMIN-UHFFFAOYSA-N	0	0	193.254	0.543	10	30		ACEERN
N#C[C@H](CO)NC(=O)CCC(F)F	1351022196	1170524753	/nfs/dbraw/zinc/52/47/53/1170524753.db2.gz	BSGKKPQRVDACRK-RXMQYKEDSA-N	0	0	192.165	0.032	10	30		ACEERN
C=CC[C@H]1CCN(c2nnnn2C)C1	1351009651	1170524776	/nfs/dbraw/zinc/52/47/76/1170524776.db2.gz	BFVIZARZFOSZCI-QMMMGPOBSA-N	0	0	193.254	0.613	10	30		ACEERN
C=C(CC)C(=O)N(C)CC(=O)OCC	1350979173	1170524797	/nfs/dbraw/zinc/52/47/97/1170524797.db2.gz	FWEYKHCRLYEGMN-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
C=CC[C@@H]1CCN(c2nnnn2C)C1	1351009649	1170524837	/nfs/dbraw/zinc/52/48/37/1170524837.db2.gz	BFVIZARZFOSZCI-MRVPVSSYSA-N	0	0	193.254	0.613	10	30		ACEERN
N#CCN1CC[C@H]2CC[C@@H](C1)[S@@]2=O	1351487317	1170525413	/nfs/dbraw/zinc/52/54/13/1170525413.db2.gz	OLYSDVKOOHWFFC-VYUIOLGVSA-N	0	0	198.291	0.495	10	30		ACEERN
C=C[C@H](COC)NC(=O)N[C@@H]1C[C@H]1C	1351315713	1170525759	/nfs/dbraw/zinc/52/57/59/1170525759.db2.gz	VCPSQLCDYZFSGD-IWSPIJDZSA-N	0	0	198.266	0.895	10	30		ACEERN
C=C(CC)C(=O)N1CC(CO)C1	1351754403	1170526169	/nfs/dbraw/zinc/52/61/69/1170526169.db2.gz	PTYSZBHQSLILNY-UHFFFAOYSA-N	0	0	169.224	0.403	10	30		ACEERN
CN(C(=O)[C@@H]1C[C@@H]1C#N)C1CC1	1351619599	1170526759	/nfs/dbraw/zinc/52/67/59/1170526759.db2.gz	IDHAZNQOIUFLKI-HTRCEHHLSA-N	0	0	164.208	0.767	10	30		ACEERN
C=C(CC(C)C)C(=O)NOCCO	1351776936	1170526763	/nfs/dbraw/zinc/52/67/63/1170526763.db2.gz	WTPUNEQSUPBRFN-UHFFFAOYSA-N	0	0	187.239	0.629	10	30		ACEERN
N#CCN1CC[C@H]2CC[C@@H](C1)[S@]2=O	1351487310	1170527133	/nfs/dbraw/zinc/52/71/33/1170527133.db2.gz	OLYSDVKOOHWFFC-ZDMBXUJBSA-N	0	0	198.291	0.495	10	30		ACEERN
N#CCCNC(=O)C12CC(C1)C2	1351532770	1170527204	/nfs/dbraw/zinc/52/72/04/1170527204.db2.gz	UMSYXQGMPCQODW-UHFFFAOYSA-N	0	0	164.208	0.816	10	30		ACEERN
C=C[C@@H](COC)NC(=O)N[C@@H]1C[C@H]1C	1351315712	1170527374	/nfs/dbraw/zinc/52/73/74/1170527374.db2.gz	VCPSQLCDYZFSGD-HRDYMLBCSA-N	0	0	198.266	0.895	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1C[C@@H](OC)C1	1351695541	1170527414	/nfs/dbraw/zinc/52/74/14/1170527414.db2.gz	ZBHAKKNPCCOPBP-DTORHVGOSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C(CC(C)C)C(=O)Nn1cnnc1	1351720183	1170527602	/nfs/dbraw/zinc/52/76/02/1170527602.db2.gz	KWYLVJSPQJOYFR-UHFFFAOYSA-N	0	0	194.238	0.951	10	30		ACEERN
COC1(C=NN2CCOC2=O)CCC1	1351652468	1170528035	/nfs/dbraw/zinc/52/80/35/1170528035.db2.gz	ZAEJPZPDJKDOCU-UHFFFAOYSA-N	0	0	198.222	0.994	10	30		ACEERN
C#CC(=O)N[C@H]1CCn2cncc21	1352028888	1170528622	/nfs/dbraw/zinc/52/86/22/1170528622.db2.gz	JVNYGZCLNQODSN-ZETCQYMHSA-N	0	0	175.191	0.077	10	30		ACEERN
C#CC(=O)N[C@@H]1CCn2cncc21	1352028887	1170528713	/nfs/dbraw/zinc/52/87/13/1170528713.db2.gz	JVNYGZCLNQODSN-SSDOTTSWSA-N	0	0	175.191	0.077	10	30		ACEERN
C#CC(=O)N1CC(COC)(C2CC2)C1	1352121021	1170528806	/nfs/dbraw/zinc/52/88/06/1170528806.db2.gz	SKUDAXHMPMXMPG-UHFFFAOYSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)c1nc(C)no1	1352028278	1170529363	/nfs/dbraw/zinc/52/93/63/1170529363.db2.gz	CTHRKTAIWLYPBN-ZCFIWIBFSA-N	0	0	193.206	0.531	10	30		ACEERN
C#CC(=O)NCc1ccn(CC)n1	1352108602	1170529467	/nfs/dbraw/zinc/52/94/67/1170529467.db2.gz	COEVOABCNFFMEM-UHFFFAOYSA-N	0	0	177.207	0.152	10	30		ACEERN
C#CC(=O)N1CC[C@]12CCOC2	1352111161	1170529598	/nfs/dbraw/zinc/52/95/98/1170529598.db2.gz	VRATXWNYMQPIPM-SECBINFHSA-N	0	0	165.192	0.011	10	30		ACEERN
C#CC(=O)N1CC[C@@]12CCOC2	1352111162	1170529698	/nfs/dbraw/zinc/52/96/98/1170529698.db2.gz	VRATXWNYMQPIPM-VIFPVBQESA-N	0	0	165.192	0.011	10	30		ACEERN
C#CC(=O)NCc1cnn(CCF)c1	1352135462	1170529800	/nfs/dbraw/zinc/52/98/00/1170529800.db2.gz	FIJZNDDCQBMDQM-UHFFFAOYSA-N	0	0	195.197	0.102	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1nccn1C	1352028427	1170529861	/nfs/dbraw/zinc/52/98/61/1170529861.db2.gz	DOZHFDWNVXXAFE-ZETCQYMHSA-N	0	0	177.207	0.231	10	30		ACEERN
C#CC(=O)NCc1nc(C)c(C)[nH]1	1352033246	1170529981	/nfs/dbraw/zinc/52/99/81/1170529981.db2.gz	APXBDQILKMYTGZ-UHFFFAOYSA-N	0	0	177.207	0.276	10	30		ACEERN
C#CC(=O)N(C)[C@@H](C)c1nc(C)no1	1352028277	1170530827	/nfs/dbraw/zinc/53/08/27/1170530827.db2.gz	CTHRKTAIWLYPBN-LURJTMIESA-N	0	0	193.206	0.531	10	30		ACEERN
C#CC(=O)Nc1n[nH]c2c1COCC2	1352120674	1170530873	/nfs/dbraw/zinc/53/08/73/1170530873.db2.gz	OAAMAMFGOSJBIU-UHFFFAOYSA-N	0	0	191.190	0.054	10	30		ACEERN
C#CC(=O)N[C@H](C)c1nccn1C	1352028426	1170530887	/nfs/dbraw/zinc/53/08/87/1170530887.db2.gz	DOZHFDWNVXXAFE-SSDOTTSWSA-N	0	0	177.207	0.231	10	30		ACEERN
C=C(C)C[C@H](CO)[NH2+][C@@H](C)C(=O)[O-]	1352787952	1170531660	/nfs/dbraw/zinc/53/16/60/1170531660.db2.gz	KOFOWQICIGIDIQ-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C(CC)C(=O)NC1CC(=O)C1	1352250448	1170531960	/nfs/dbraw/zinc/53/19/60/1170531960.db2.gz	GFSXJXKNNLAWNY-UHFFFAOYSA-N	0	0	167.208	0.800	10	30		ACEERN
C=C(CC)C(=O)Nc1cn(C)nn1	1352403470	1170531975	/nfs/dbraw/zinc/53/19/75/1170531975.db2.gz	ZIHZSBAYSYKTBR-UHFFFAOYSA-N	0	0	180.211	0.720	10	30		ACEERN
C=C(C)C[C@@H](CO)[NH2+][C@@H](C)C(=O)[O-]	1352787955	1170532436	/nfs/dbraw/zinc/53/24/36/1170532436.db2.gz	KOFOWQICIGIDIQ-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
C#CCN(C)c1nnnn1[C@@H](C)CF	1352517734	1170532495	/nfs/dbraw/zinc/53/24/95/1170532495.db2.gz	DSJGSPIIUCHWCR-ZETCQYMHSA-N	0	0	197.217	0.273	10	30		ACEERN
C=C(C)C[C@H](CO)[NH2+][C@H](C)C(=O)[O-]	1352787950	1170532673	/nfs/dbraw/zinc/53/26/73/1170532673.db2.gz	KOFOWQICIGIDIQ-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C(C)C[C@@H](CO)[NH2+][C@H](C)C(=O)[O-]	1352787953	1170533039	/nfs/dbraw/zinc/53/30/39/1170533039.db2.gz	KOFOWQICIGIDIQ-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@@H](COC)NC(=O)COC1CC1	1352924012	1170533999	/nfs/dbraw/zinc/53/39/99/1170533999.db2.gz	BIZDCSIQVYEWIU-QMMMGPOBSA-N	0	0	199.250	0.483	10	30		ACEERN
C#CCC1(O)CCN(C(=O)CC)CC1	1353016529	1170534066	/nfs/dbraw/zinc/53/40/66/1170534066.db2.gz	DIYOESMOQYOHRO-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
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C=CC(=O)N[C@@H]1CCO[C@H]1C=C	1353214294	1170537364	/nfs/dbraw/zinc/53/73/64/1170537364.db2.gz	ASFBZNZKORPGNR-SFYZADRCSA-N	0	0	167.208	0.632	10	30		ACEERN
C#CC1(F)CN(C(=O)NC2CC2)C1	1353362380	1170538323	/nfs/dbraw/zinc/53/83/23/1170538323.db2.gz	VPLUJIOSMNBIIB-UHFFFAOYSA-N	0	0	182.198	0.516	10	30		ACEERN
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C#CC(C)(C)NC(=O)[C@@H]1C[C@@H]1C#N	1353406490	1170540073	/nfs/dbraw/zinc/54/00/73/1170540073.db2.gz	RXKIQRXGFZCNRD-HTQZYQBOSA-N	0	0	176.219	0.674	10	30		ACEERN
C=C(C)Cn1nnnc1N1CCCC1	1353896334	1170541747	/nfs/dbraw/zinc/54/17/47/1170541747.db2.gz	FVOXERXDBZHVDY-UHFFFAOYSA-N	0	0	193.254	0.849	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H](C)C1(C)CC1	1353887603	1170541854	/nfs/dbraw/zinc/54/18/54/1170541854.db2.gz	KHMNFBFXDQMBQD-JGVFFNPUSA-N	0	0	183.251	0.838	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)CC1COC1	1354004436	1170541919	/nfs/dbraw/zinc/54/19/19/1170541919.db2.gz	ADEGPTYALZBZBN-SECBINFHSA-N	0	0	196.250	0.687	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H](C)C1(C)CC1	1353887601	1170542263	/nfs/dbraw/zinc/54/22/63/1170542263.db2.gz	KHMNFBFXDQMBQD-HTQZYQBOSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H](C)C1(C)CC1	1353887606	1170542409	/nfs/dbraw/zinc/54/24/09/1170542409.db2.gz	KHMNFBFXDQMBQD-SFYZADRCSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H](C)C1(C)CC1	1353887607	1170542755	/nfs/dbraw/zinc/54/27/55/1170542755.db2.gz	KHMNFBFXDQMBQD-YUMQZZPRSA-N	0	0	183.251	0.838	10	30		ACEERN
Cc1ncc(CC(=O)NCCC#N)o1	1354006462	1170543228	/nfs/dbraw/zinc/54/32/28/1170543228.db2.gz	MVGHZXHUDFXVJY-UHFFFAOYSA-N	0	0	193.206	0.555	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)C1CC1	1354128795	1170544354	/nfs/dbraw/zinc/54/43/54/1170544354.db2.gz	QEWCSAHHJQAVOG-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C#C[C@@H](C)N(C)c1c[nH]c(=O)[nH]c1=O	1354178681	1170545177	/nfs/dbraw/zinc/54/51/77/1170545177.db2.gz	VBAGPIJCESGNAQ-ZCFIWIBFSA-N	0	0	193.206	0.346	10	30		ACEERN
C=C1CN(C(=O)C#CCOC)C1	1354101534	1170545660	/nfs/dbraw/zinc/54/56/60/1170545660.db2.gz	CQCYHLCUEUIPRE-UHFFFAOYSA-N	0	0	165.192	0.035	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)C1CC1	1354128797	1170545915	/nfs/dbraw/zinc/54/59/15/1170545915.db2.gz	QEWCSAHHJQAVOG-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
C#C[C@H](C)N(C)c1c[nH]c(=O)[nH]c1=O	1354178678	1170546032	/nfs/dbraw/zinc/54/60/32/1170546032.db2.gz	VBAGPIJCESGNAQ-LURJTMIESA-N	0	0	193.206	0.346	10	30		ACEERN
COC(C)(C)CNC(=O)[C@@H]1C[C@@H]1C#N	1354349697	1170546508	/nfs/dbraw/zinc/54/65/08/1170546508.db2.gz	ICLROTCXHYXKLW-HTQZYQBOSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCN(c1nnnn1CC)C(C)C	1354292096	1170547480	/nfs/dbraw/zinc/54/74/80/1170547480.db2.gz	HOLQUSSZQFQJJS-UHFFFAOYSA-N	0	0	193.254	0.541	10	30		ACEERN
C=C(C)CN(C)c1nnnn1CC	1354290852	1170547824	/nfs/dbraw/zinc/54/78/24/1170547824.db2.gz	AJDRWUBHEKDDJW-UHFFFAOYSA-N	0	0	181.243	0.705	10	30		ACEERN
CN(CC#N)Cc1nncs1	1354405976	1170548687	/nfs/dbraw/zinc/54/86/87/1170548687.db2.gz	CJPHBEABNVDTQG-UHFFFAOYSA-N	0	0	168.225	0.493	10	30		ACEERN
C=C[C@@H](COC)NC(=O)[C@@H]1C[C@H]1OC	1355301308	1170552228	/nfs/dbraw/zinc/55/22/28/1170552228.db2.gz	IFVLHFPQRZIBKZ-DJLDLDEBSA-N	0	0	199.250	0.339	10	30		ACEERN
C=CCCCC(=O)N[C@@H]1CNOC1	1355117689	1170552243	/nfs/dbraw/zinc/55/22/43/1170552243.db2.gz	XSJHTFDVYYPAMT-MRVPVSSYSA-N	0	0	184.239	0.362	10	30		ACEERN
C=CC(C)(C)NC(=O)C#CCOC	1355179014	1170552557	/nfs/dbraw/zinc/55/25/57/1170552557.db2.gz	PLMUPARLRQHAPF-UHFFFAOYSA-N	0	0	181.235	0.717	10	30		ACEERN
C=C[C@@H](CC)CC(=O)N[C@H]1CNOC1	1355124994	1170553171	/nfs/dbraw/zinc/55/31/71/1170553171.db2.gz	DAPJTVAKDRFILM-IUCAKERBSA-N	0	0	198.266	0.608	10	30		ACEERN
C=C(CO)C(=O)Nc1ncc(C)o1	1355115511	1170553324	/nfs/dbraw/zinc/55/33/24/1170553324.db2.gz	YNNLIGOEGNPHBN-UHFFFAOYSA-N	0	0	182.179	0.470	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1cnnn1C	1355080031	1170553536	/nfs/dbraw/zinc/55/35/36/1170553536.db2.gz	BYXLEXDYRKSUPY-SECBINFHSA-N	0	0	192.266	0.966	10	30		ACEERN
C=C[C@H](CC)CC(=O)N[C@H]1CNOC1	1355124992	1170553650	/nfs/dbraw/zinc/55/36/50/1170553650.db2.gz	DAPJTVAKDRFILM-BDAKNGLRSA-N	0	0	198.266	0.608	10	30		ACEERN
C=CC[C@H]1CCN1Cc1cnnn1C	1355080032	1170553792	/nfs/dbraw/zinc/55/37/92/1170553792.db2.gz	BYXLEXDYRKSUPY-VIFPVBQESA-N	0	0	192.266	0.966	10	30		ACEERN
C=CCNC(=O)[C@]1(C)CCNC(=O)C1	1355216774	1170553936	/nfs/dbraw/zinc/55/39/36/1170553936.db2.gz	UPVCJCIOWSNTHT-SNVBAGLBSA-N	0	0	196.250	0.205	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC1CC1	1355162810	1170554168	/nfs/dbraw/zinc/55/41/68/1170554168.db2.gz	AHLAOQXMVQPSAH-HTQZYQBOSA-N	0	0	164.208	0.672	10	30		ACEERN
C=CCNC(=O)[C@@]1(C)CCNC(=O)C1	1355216772	1170554344	/nfs/dbraw/zinc/55/43/44/1170554344.db2.gz	UPVCJCIOWSNTHT-JTQLQIEISA-N	0	0	196.250	0.205	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@@H]1C[C@H]1OC	1355301310	1170554521	/nfs/dbraw/zinc/55/45/21/1170554521.db2.gz	IFVLHFPQRZIBKZ-IWSPIJDZSA-N	0	0	199.250	0.339	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1ccncc1	1355586105	1170554778	/nfs/dbraw/zinc/55/47/78/1170554778.db2.gz	AUWUOULEPKPIEM-VXNVDRBHSA-N	0	0	187.202	0.602	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)CCO)C1	1356057365	1170555139	/nfs/dbraw/zinc/55/51/39/1170555139.db2.gz	OCYBZJCEOXRJOD-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C=CCN(C)c1nnnn1[C@@H]1C[C@H]1C	1355814427	1170555177	/nfs/dbraw/zinc/55/51/77/1170555177.db2.gz	PULLJALHFKFFKL-HTQZYQBOSA-N	0	0	193.254	0.876	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1C[C@@H]1C#N	1355447823	1170555688	/nfs/dbraw/zinc/55/56/88/1170555688.db2.gz	HVKKYAMKXFOXMR-RKDXNWHRSA-N	0	0	176.219	0.628	10	30		ACEERN
C#CC(=O)NC(CF)CF	1355379296	1170555758	/nfs/dbraw/zinc/55/57/58/1170555758.db2.gz	BZQUIMJNYJUWJU-UHFFFAOYSA-N	0	0	147.124	0.043	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)CCO)C1	1356057366	1170556357	/nfs/dbraw/zinc/55/63/57/1170556357.db2.gz	OCYBZJCEOXRJOD-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
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C=CC(=O)NCC#C[C@H]1CCCCO1	1356521803	1170558025	/nfs/dbraw/zinc/55/80/25/1170558025.db2.gz	YHSNKVXPZNBHAF-SNVBAGLBSA-N	0	0	193.246	0.861	10	30		ACEERN
C=CC(=O)NCC#C[C@@H]1CCCCO1	1356521802	1170558450	/nfs/dbraw/zinc/55/84/50/1170558450.db2.gz	YHSNKVXPZNBHAF-JTQLQIEISA-N	0	0	193.246	0.861	10	30		ACEERN
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C=C[C@@H](C)OC(=O)C[C@@H]1CCNC1=O	1357730896	1170561359	/nfs/dbraw/zinc/56/13/59/1170561359.db2.gz	YGQKKUBBVDJGQH-SFYZADRCSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCC	1357774232	1170561417	/nfs/dbraw/zinc/56/14/17/1170561417.db2.gz	QPVBAHGLKFIQGJ-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CCN(C)C(=O)c1ocnc1CC	1358158503	1170561582	/nfs/dbraw/zinc/56/15/82/1170561582.db2.gz	HJUCRXUHJFUVMN-UHFFFAOYSA-N	0	0	192.218	0.942	10	30		ACEERN
C=C(CO)C(=O)NCc1ncoc1C	1446243532	1170567227	/nfs/dbraw/zinc/56/72/27/1170567227.db2.gz	YWKYDAIMFYEQMU-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
C=C[C@H](C)OC(=O)C[C@@H]1CCNC1=O	1357730897	1170561706	/nfs/dbraw/zinc/56/17/06/1170561706.db2.gz	YGQKKUBBVDJGQH-YUMQZZPRSA-N	0	0	197.234	0.630	10	30		ACEERN
C=CC(C)(C)C(=O)NCC(=O)NC	1357966362	1170561852	/nfs/dbraw/zinc/56/18/52/1170561852.db2.gz	PFNLIKURWVEUSJ-UHFFFAOYSA-N	0	0	184.239	0.061	10	30		ACEERN
C=C[C@@H](C)OC(=O)C[C@H]1CCNC1=O	1357730894	1170562148	/nfs/dbraw/zinc/56/21/48/1170562148.db2.gz	YGQKKUBBVDJGQH-HTQZYQBOSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@H](C)OC(=O)C[C@H]1CCNC1=O	1357730895	1170562630	/nfs/dbraw/zinc/56/26/30/1170562630.db2.gz	YGQKKUBBVDJGQH-JGVFFNPUSA-N	0	0	197.234	0.630	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H](C#N)CC	1435813891	1170563184	/nfs/dbraw/zinc/56/31/84/1170563184.db2.gz	PRFFRKSKHWDKNC-DTWKUNHWSA-N	0	0	194.234	0.443	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCC(F)F	1360881690	1170563567	/nfs/dbraw/zinc/56/35/67/1170563567.db2.gz	VGIQPBZFYAGQQJ-LURJTMIESA-N	0	0	191.177	0.406	10	30		ACEERN
C#CCCNC(=O)c1c(C)cnn1C	1360378636	1170563726	/nfs/dbraw/zinc/56/37/26/1170563726.db2.gz	WYTYUHHNRVODSI-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCC(F)F	1360881691	1170563883	/nfs/dbraw/zinc/56/38/83/1170563883.db2.gz	VGIQPBZFYAGQQJ-ZCFIWIBFSA-N	0	0	191.177	0.406	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NC1(C#N)CC1	1435637384	1170563937	/nfs/dbraw/zinc/56/39/37/1170563937.db2.gz	GFYDFYXSAUKLMH-QMMMGPOBSA-N	0	0	192.218	0.197	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cccnn1	1360961695	1170564043	/nfs/dbraw/zinc/56/40/43/1170564043.db2.gz	PEBIVARPWJSZGR-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C#CCO[C@H](C)C(=O)NC1(C#N)CC1	1435637381	1170564273	/nfs/dbraw/zinc/56/42/73/1170564273.db2.gz	GFYDFYXSAUKLMH-MRVPVSSYSA-N	0	0	192.218	0.197	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1435638864	1170564331	/nfs/dbraw/zinc/56/43/31/1170564331.db2.gz	XXNIBXXDLWOQJS-RNFRBKRXSA-N	0	0	177.207	0.564	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCc1ccon1	1361149441	1170564375	/nfs/dbraw/zinc/56/43/75/1170564375.db2.gz	AJOODRLBGNMWEM-HTRCEHHLSA-N	0	0	191.190	0.450	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H](C#N)CC	1435813892	1170564743	/nfs/dbraw/zinc/56/47/43/1170564743.db2.gz	PRFFRKSKHWDKNC-RKDXNWHRSA-N	0	0	194.234	0.443	10	30		ACEERN
C=C(C)CCC(=O)NCCNC(N)=O	1358172748	1170564760	/nfs/dbraw/zinc/56/47/60/1170564760.db2.gz	FWZGWHLBRDUSSZ-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C#CCNC(=O)C#CC1CC1	1440412434	1170565309	/nfs/dbraw/zinc/56/53/09/1170565309.db2.gz	FSMYXRPXILIZEP-UHFFFAOYSA-N	0	0	147.177	0.149	10	30		ACEERN
C=CCCOCC(=O)N(C)C#N	1435965564	1170565397	/nfs/dbraw/zinc/56/53/97/1170565397.db2.gz	ZAMMDOCLPICRQG-UHFFFAOYSA-N	0	0	168.196	0.519	10	30		ACEERN
CO[C@H](C)CNC(=O)[C@@H]1C[C@@H]1C#N	1437505052	1170565453	/nfs/dbraw/zinc/56/54/53/1170565453.db2.gz	INEDQQDHTQSROY-BWZBUEFSSA-N	0	0	182.223	0.297	10	30		ACEERN
C#CCC(C)(C)C(=O)N(C)C#N	1435962423	1170565478	/nfs/dbraw/zinc/56/54/78/1170565478.db2.gz	NXGOSGXWXGLMKI-UHFFFAOYSA-N	0	0	164.208	0.975	10	30		ACEERN
C=C(C)CCNC(=O)c1cnnn1C	1436340727	1170565532	/nfs/dbraw/zinc/56/55/32/1170565532.db2.gz	AFBNHDHJOYCURZ-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C#Cc1ccc(C(=O)N(C)C#N)nc1	1435963944	1170565661	/nfs/dbraw/zinc/56/56/61/1170565661.db2.gz	VTKYZOLXKCCVIX-UHFFFAOYSA-N	0	0	185.186	0.616	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@@H](O)C1CC1	1445562297	1170566290	/nfs/dbraw/zinc/56/62/90/1170566290.db2.gz	UQUNZZJUUFJQSI-IWSPIJDZSA-N	0	0	194.234	0.033	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)C=NOC	1442981318	1170566377	/nfs/dbraw/zinc/56/63/77/1170566377.db2.gz	AZSZTIPKEWDVEZ-MRVPVSSYSA-N	0	0	183.211	0.427	10	30		ACEERN
C[C@@H](O)CCNC(=O)[C@@H]1C[C@@H]1C#N	1445942937	1170566446	/nfs/dbraw/zinc/56/64/46/1170566446.db2.gz	YWAOMQUELVVBBJ-BWZBUEFSSA-N	0	0	182.223	0.033	10	30		ACEERN
CC(C)[C@@H](O)CCNC(=O)[C@@H](C)C#N	1444232126	1170566469	/nfs/dbraw/zinc/56/64/69/1170566469.db2.gz	KWTMHKVBUMLDLC-IUCAKERBSA-N	0	0	198.266	0.669	10	30		ACEERN
CN(CC#N)C(=O)c1ccc(O)cn1	1442641594	1170566503	/nfs/dbraw/zinc/56/65/03/1170566503.db2.gz	PBHXVAGQZCCLRX-UHFFFAOYSA-N	0	0	191.190	0.383	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	1442983073	1170566556	/nfs/dbraw/zinc/56/65/56/1170566556.db2.gz	FAVPMMOFFWBLBN-XLPZGREQSA-N	0	0	192.218	0.241	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cnoc1	1443009258	1170566593	/nfs/dbraw/zinc/56/65/93/1170566593.db2.gz	CMMKURGGOGTETA-ZCFIWIBFSA-N	0	0	168.152	0.160	10	30		ACEERN
C=C(CO)C(=O)N(CC)CC1CC1	1443766601	1170566605	/nfs/dbraw/zinc/56/66/05/1170566605.db2.gz	ZOIOVKZVJVYPQN-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
C#CCCNC(=O)/C=C/[C@H]1CCOC1	1443945049	1170566630	/nfs/dbraw/zinc/56/66/30/1170566630.db2.gz	MNIRAYPDABQJQR-YEZKRMTDSA-N	0	0	193.246	0.719	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cnoc1	1443009247	1170566661	/nfs/dbraw/zinc/56/66/61/1170566661.db2.gz	CMMKURGGOGTETA-LURJTMIESA-N	0	0	168.152	0.160	10	30		ACEERN
CCN1CC[C@H]1C(=O)N(C)CC#N	1442642332	1170566714	/nfs/dbraw/zinc/56/67/14/1170566714.db2.gz	SVAPIVYDPGNYMZ-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H](C)CO	1441102238	1170566742	/nfs/dbraw/zinc/56/67/42/1170566742.db2.gz	PTUWEPAIKROJEZ-SSDOTTSWSA-N	0	0	171.240	0.696	10	30		ACEERN
Cc1cnc(F)cc1C(=O)NCC#N	1442986000	1170566778	/nfs/dbraw/zinc/56/67/78/1170566778.db2.gz	JSGJAPBVVQBGCS-UHFFFAOYSA-N	0	0	193.181	0.783	10	30		ACEERN
CCN1CC[C@@H]1C(=O)N(C)CC#N	1442642326	1170566802	/nfs/dbraw/zinc/56/68/02/1170566802.db2.gz	SVAPIVYDPGNYMZ-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
N#CCNC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	1442983056	1170566879	/nfs/dbraw/zinc/56/68/79/1170566879.db2.gz	FAVPMMOFFWBLBN-RNJXMRFFSA-N	0	0	192.218	0.241	10	30		ACEERN
CC(C)[C@H](O)CNC(=O)[C@@H]1C[C@@H]1C#N	1445674663	1170566909	/nfs/dbraw/zinc/56/69/09/1170566909.db2.gz	WMSRJBWDKVMSGB-IWSPIJDZSA-N	0	0	196.250	0.279	10	30		ACEERN
C[C@@H](C#N)CNC(=O)c1n[nH]cc1F	1444194029	1170567007	/nfs/dbraw/zinc/56/70/07/1170567007.db2.gz	CVMVMVWARRZSQI-YFKPBYRVSA-N	0	0	196.185	0.438	10	30		ACEERN
C=C(CO)C(=O)N(CC)C[C@H](C)C#N	1441561990	1170567081	/nfs/dbraw/zinc/56/70/81/1170567081.db2.gz	CRVJHCLKXDJLTL-MRVPVSSYSA-N	0	0	196.250	0.543	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCC(=O)CC	1446303885	1170567085	/nfs/dbraw/zinc/56/70/85/1170567085.db2.gz	ULKJOYUPIQGEND-QMMMGPOBSA-N	0	0	197.234	0.120	10	30		ACEERN
C=C(CO)C(=O)Nc1cncc(C)c1	1445174837	1170567109	/nfs/dbraw/zinc/56/71/09/1170567109.db2.gz	ICPAVHDKOHMNCR-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC[C@@H](O)C1	1441087372	1170567142	/nfs/dbraw/zinc/56/71/42/1170567142.db2.gz	IOEFIQVCGFXKPR-IWSPIJDZSA-N	0	0	194.234	0.129	10	30		ACEERN
C=CC(C)(C)C(=O)NCc1cn[nH]n1	1445408218	1170567154	/nfs/dbraw/zinc/56/71/54/1170567154.db2.gz	IYGOBFOVJPLULO-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)C=NOC	1442981448	1170567192	/nfs/dbraw/zinc/56/71/92/1170567192.db2.gz	AZSZTIPKEWDVEZ-QMMMGPOBSA-N	0	0	183.211	0.427	10	30		ACEERN
CC(C)[C@@H](O)CNC(=O)C#CC1CC1	1445666452	1170567212	/nfs/dbraw/zinc/56/72/12/1170567212.db2.gz	HOMWKJUDSCFMQG-JTQLQIEISA-N	0	0	195.262	0.533	10	30		ACEERN
CCOC(=O)CNC(=O)C#CC1CC1	1441738094	1170567233	/nfs/dbraw/zinc/56/72/33/1170567233.db2.gz	ZYEHONYMXJGDJN-UHFFFAOYSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CCCNC(=O)Cn1ccnc1C	1443946543	1170567274	/nfs/dbraw/zinc/56/72/74/1170567274.db2.gz	QSEJFQWCYKJJIZ-UHFFFAOYSA-N	0	0	191.234	0.331	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H](O)C1CC1	1445562276	1170567294	/nfs/dbraw/zinc/56/72/94/1170567294.db2.gz	UQUNZZJUUFJQSI-HLTSFMKQSA-N	0	0	194.234	0.033	10	30		ACEERN
C#CCCNC(=O)/C=C\[C@H]1CCOC1	1443944874	1170567306	/nfs/dbraw/zinc/56/73/06/1170567306.db2.gz	MNIRAYPDABQJQR-LWTINBJPSA-N	0	0	193.246	0.719	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H](C)CO	1441102290	1170567386	/nfs/dbraw/zinc/56/73/86/1170567386.db2.gz	PTUWEPAIKROJEZ-ZETCQYMHSA-N	0	0	171.240	0.696	10	30		ACEERN
N#CCNC(=O)c1ccc(C=O)s1	1442983710	1170567419	/nfs/dbraw/zinc/56/74/19/1170567419.db2.gz	GAUYUZLGCLYTJN-UHFFFAOYSA-N	0	0	194.215	0.814	10	30		ACEERN
CC(C)[C@@H](O)CNC(=O)[C@@H]1C[C@@H]1C#N	1445674593	1170567436	/nfs/dbraw/zinc/56/74/36/1170567436.db2.gz	WMSRJBWDKVMSGB-HLTSFMKQSA-N	0	0	196.250	0.279	10	30		ACEERN
N#CCNC(=O)c1ccc(Cl)[nH]1	1442989710	1170567441	/nfs/dbraw/zinc/56/74/41/1170567441.db2.gz	XSIDQMDGYUFPAF-UHFFFAOYSA-N	0	0	183.598	0.921	10	30		ACEERN
C[C@H](C#N)CNC(=O)c1n[nH]cc1F	1444194021	1170567501	/nfs/dbraw/zinc/56/75/01/1170567501.db2.gz	CVMVMVWARRZSQI-RXMQYKEDSA-N	0	0	196.185	0.438	10	30		ACEERN
O=C(C#CC1CC1)NC[C@H](O)C1CC1	1445560350	1170567546	/nfs/dbraw/zinc/56/75/46/1170567546.db2.gz	JWTDWCQMHUWHCR-JTQLQIEISA-N	0	0	193.246	0.287	10	30		ACEERN
COC[C@@H](C)NC(=O)C#CC1CC1	1446340798	1170567555	/nfs/dbraw/zinc/56/75/55/1170567555.db2.gz	ZWXFPUQEGAHRMG-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
N#CCNC(=O)CSC(F)F	1442983083	1170567577	/nfs/dbraw/zinc/56/75/77/1170567577.db2.gz	IZGKYKOMCADSGB-UHFFFAOYSA-N	0	0	180.179	0.582	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)C1CC(=O)C1	1442988330	1170567595	/nfs/dbraw/zinc/56/75/95/1170567595.db2.gz	QYOXCEXSGHJAHI-SNVBAGLBSA-N	0	0	194.234	0.774	10	30		ACEERN
Cc1nnc(NC(=O)C#CC2CC2)[nH]1	1443207154	1170567645	/nfs/dbraw/zinc/56/76/45/1170567645.db2.gz	SVFIQDJKFUAKMO-UHFFFAOYSA-N	0	0	190.206	0.465	10	30		ACEERN
CC(C)[C@H](O)CCNC(=O)[C@H](C)C#N	1444232127	1170567673	/nfs/dbraw/zinc/56/76/73/1170567673.db2.gz	KWTMHKVBUMLDLC-RKDXNWHRSA-N	0	0	198.266	0.669	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CC1(C)C	1443766173	1170567699	/nfs/dbraw/zinc/56/76/99/1170567699.db2.gz	BJZHJIQUPBKDIL-QMMMGPOBSA-N	0	0	183.251	0.697	10	30		ACEERN
CC(C)[C@H](O)CCNC(=O)[C@@H](C)C#N	1444232125	1170567868	/nfs/dbraw/zinc/56/78/68/1170567868.db2.gz	KWTMHKVBUMLDLC-DTWKUNHWSA-N	0	0	198.266	0.669	10	30		ACEERN
C#CCCNC(=O)/C=C\[C@@H]1CCOC1	1443945046	1170567882	/nfs/dbraw/zinc/56/78/82/1170567882.db2.gz	MNIRAYPDABQJQR-UMCURTJPSA-N	0	0	193.246	0.719	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC(F)C1	1446720016	1170567925	/nfs/dbraw/zinc/56/79/25/1170567925.db2.gz	ZOWZKQAXOFNXLE-IYSWYEEDSA-N	0	0	168.171	0.326	10	30		ACEERN
O=C(C#CC1CC1)NC[C@@H](O)C1CC1	1445560351	1170567993	/nfs/dbraw/zinc/56/79/93/1170567993.db2.gz	JWTDWCQMHUWHCR-SNVBAGLBSA-N	0	0	193.246	0.287	10	30		ACEERN
CC(C)[C@@H](O)CCNC(=O)[C@H](C)C#N	1444232119	1170568035	/nfs/dbraw/zinc/56/80/35/1170568035.db2.gz	KWTMHKVBUMLDLC-BDAKNGLRSA-N	0	0	198.266	0.669	10	30		ACEERN
C=C(CO)C(=O)N(CC#N)C1CC1	1442322853	1170568049	/nfs/dbraw/zinc/56/80/49/1170568049.db2.gz	IZHQUYAOPXVBHI-UHFFFAOYSA-N	0	0	180.207	0.049	10	30		ACEERN
C=CCN(C(=O)C(=C)CO)C1CC1	1446803562	1170568134	/nfs/dbraw/zinc/56/81/34/1170568134.db2.gz	JLGVBCONYOMWNI-UHFFFAOYSA-N	0	0	181.235	0.712	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCC(=O)CC	1446303884	1170568138	/nfs/dbraw/zinc/56/81/38/1170568138.db2.gz	ULKJOYUPIQGEND-MRVPVSSYSA-N	0	0	197.234	0.120	10	30		ACEERN
C=C(CO)C(=O)N(CC)C[C@@H](C)C#N	1441561991	1170568151	/nfs/dbraw/zinc/56/81/51/1170568151.db2.gz	CRVJHCLKXDJLTL-QMMMGPOBSA-N	0	0	196.250	0.543	10	30		ACEERN
O=C(C#CC1CC1)N1CCCOCC1	1442378662	1170568183	/nfs/dbraw/zinc/56/81/83/1170568183.db2.gz	UVQASIDSJBKWEJ-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
C#CCCNC(=O)/C=C/[C@@H]1CCOC1	1443945044	1170568211	/nfs/dbraw/zinc/56/82/11/1170568211.db2.gz	MNIRAYPDABQJQR-ORAHPGNNSA-N	0	0	193.246	0.719	10	30		ACEERN
N#CC1(CC(=O)N2CC(CO)C2)CC1	1446789707	1170568216	/nfs/dbraw/zinc/56/82/16/1170568216.db2.gz	QLRJTSUDXBDTMI-UHFFFAOYSA-N	0	0	194.234	0.131	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC[C@H](O)C1	1441087347	1170568222	/nfs/dbraw/zinc/56/82/22/1170568222.db2.gz	IOEFIQVCGFXKPR-HRDYMLBCSA-N	0	0	194.234	0.129	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CC1(C)C	1443766168	1170568238	/nfs/dbraw/zinc/56/82/38/1170568238.db2.gz	BJZHJIQUPBKDIL-MRVPVSSYSA-N	0	0	183.251	0.697	10	30		ACEERN
CC(C)[C@H](O)CNC(=O)C#CC1CC1	1445666455	1170568249	/nfs/dbraw/zinc/56/82/49/1170568249.db2.gz	HOMWKJUDSCFMQG-SNVBAGLBSA-N	0	0	195.262	0.533	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)C1CC(=O)C1	1442988329	1170568275	/nfs/dbraw/zinc/56/82/75/1170568275.db2.gz	QYOXCEXSGHJAHI-JTQLQIEISA-N	0	0	194.234	0.774	10	30		ACEERN
C=C(CO)C(=O)Nc1cnc(C)s1	1446560951	1170568283	/nfs/dbraw/zinc/56/82/83/1170568283.db2.gz	UNEPNUZWFNAXLS-UHFFFAOYSA-N	0	0	198.247	0.939	10	30		ACEERN
C=CCN(C)C(=O)c1cc(=O)[nH]cn1	1448023523	1170568571	/nfs/dbraw/zinc/56/85/71/1170568571.db2.gz	NFBIYLHTJGKLKM-UHFFFAOYSA-N	0	0	193.206	0.440	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cnns1	1447796252	1170568643	/nfs/dbraw/zinc/56/86/43/1170568643.db2.gz	IILVXOOUZANOIB-BYPYZUCNSA-N	0	0	185.208	0.024	10	30		ACEERN
O=C(C#CC1CC1)NCCCCCO	1448910078	1170568545	/nfs/dbraw/zinc/56/85/45/1170568545.db2.gz	YVZKEUAVABANRK-UHFFFAOYSA-N	0	0	195.262	0.679	10	30		ACEERN
C=C(CO)C(=O)NC1(CC)CC1	1449999218	1170568664	/nfs/dbraw/zinc/56/86/64/1170568664.db2.gz	QDIBYSSWXZEDPU-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
C=CC(C)(C)CNC(=O)CC(N)=O	1449456731	1170568683	/nfs/dbraw/zinc/56/86/83/1170568683.db2.gz	WDZQDOQYWFEJFK-UHFFFAOYSA-N	0	0	184.239	0.190	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	1448495631	1170568718	/nfs/dbraw/zinc/56/87/18/1170568718.db2.gz	NYZGZWYQPNTTOB-BRPSZJMVSA-N	0	0	181.235	0.450	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1[nH]cnc1C	1448153944	1170568807	/nfs/dbraw/zinc/56/88/07/1170568807.db2.gz	JKKBZXJPXLCYBO-SSDOTTSWSA-N	0	0	191.234	0.399	10	30		ACEERN
C=CCONC(=O)CCc1c[nH]cn1	1449661720	1170568832	/nfs/dbraw/zinc/56/88/32/1170568832.db2.gz	ZQFWNCZTGWVRMP-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C=C(CO)C(=O)N[C@]1(C)CCCOC1	1446909139	1170568922	/nfs/dbraw/zinc/56/89/22/1170568922.db2.gz	WNTZQQFTOUSDDV-SNVBAGLBSA-N	0	0	199.250	0.220	10	30		ACEERN
CC#CC(=O)N[C@H]1CCOC1(C)C	1449783277	1170568946	/nfs/dbraw/zinc/56/89/46/1170568946.db2.gz	FCAMVJRWKQZATA-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CCCOC1	1448741236	1170568986	/nfs/dbraw/zinc/56/89/86/1170568986.db2.gz	FVPKZYOQHXJFEC-SECBINFHSA-N	0	0	199.250	0.078	10	30		ACEERN
C=C(C)CNC(=O)C(=C)CO	1448023422	1170569003	/nfs/dbraw/zinc/56/90/03/1170569003.db2.gz	QDVBAVVNPJCQQX-UHFFFAOYSA-N	0	0	155.197	0.227	10	30		ACEERN
O=C(C#CC1CC1)N[C@@H]1[C@H]2COC[C@H]21	1448785537	1170569009	/nfs/dbraw/zinc/56/90/09/1170569009.db2.gz	LKWFNAXBDGBYDB-JZYVYDRUSA-N	0	0	191.230	0.161	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCOC1(C)C	1449783275	1170569047	/nfs/dbraw/zinc/56/90/47/1170569047.db2.gz	FCAMVJRWKQZATA-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
CCC(=O)C1(C(=O)NCCC#N)CC1	1448605304	1170569077	/nfs/dbraw/zinc/56/90/77/1170569077.db2.gz	HBGNCSDVAFTOPS-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1447845769	1170569157	/nfs/dbraw/zinc/56/91/57/1170569157.db2.gz	WQMQHPLHPIEHEO-GJMOJQLCSA-N	0	0	182.223	0.033	10	30		ACEERN
CCN1CC[C@H]1C(=O)NCCCC#N	1447632168	1170569192	/nfs/dbraw/zinc/56/91/92/1170569192.db2.gz	OXVNNDNVGXITCU-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CCN1CC[C@@H]1C(=O)NCCCC#N	1447632167	1170569235	/nfs/dbraw/zinc/56/92/35/1170569235.db2.gz	OXVNNDNVGXITCU-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C=CCONC(=O)c1ccn[nH]1	1449654643	1170569245	/nfs/dbraw/zinc/56/92/45/1170569245.db2.gz	JVHRCEFTIGTRSC-UHFFFAOYSA-N	0	0	167.168	0.257	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cnns1	1447796261	1170569256	/nfs/dbraw/zinc/56/92/56/1170569256.db2.gz	IILVXOOUZANOIB-SCSAIBSYSA-N	0	0	185.208	0.024	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1CCN1CC	1447366692	1170569262	/nfs/dbraw/zinc/56/92/62/1170569262.db2.gz	ZNYJZTUPQUEFPH-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@](C)(CO)NC(=O)C#CC1CC1	1447277324	1170569277	/nfs/dbraw/zinc/56/92/77/1170569277.db2.gz	LOHRFEHEPOEADS-LLVKDONJSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)[C@@H]1CCOC1	1448510370	1170569281	/nfs/dbraw/zinc/56/92/81/1170569281.db2.gz	PKUCYNLNDJXZHR-RKDXNWHRSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCN(C)C(=O)Cn1ccnc1C	1448028094	1170569285	/nfs/dbraw/zinc/56/92/85/1170569285.db2.gz	XIZBZIGUIVNSTN-UHFFFAOYSA-N	0	0	193.250	0.836	10	30		ACEERN
C=CCONC(=O)c1cncn1C	1449653933	1170569321	/nfs/dbraw/zinc/56/93/21/1170569321.db2.gz	GKHAFZRZPVXHCR-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC(F)(F)C1	1447553805	1170569334	/nfs/dbraw/zinc/56/93/34/1170569334.db2.gz	PZAWHAGSZDBMQK-PHDIDXHHSA-N	0	0	186.161	0.624	10	30		ACEERN
C=CCONC(=O)c1cc(C)on1	1449656775	1170569340	/nfs/dbraw/zinc/56/93/40/1170569340.db2.gz	OATVNQZUVISSHP-UHFFFAOYSA-N	0	0	182.179	0.830	10	30		ACEERN
C=C[C@@H]1OCCC[C@H]1NC(=O)[C@H](C)O	1449896684	1170569408	/nfs/dbraw/zinc/56/94/08/1170569408.db2.gz	HNLNFDNBEGFRMA-YIZRAAEISA-N	0	0	199.250	0.217	10	30		ACEERN
C#C[C@@H](C)NC(=O)/C=C\OCC	1448157385	1170569434	/nfs/dbraw/zinc/56/94/34/1170569434.db2.gz	ODWRPBRQJVNRAK-NFXKFNAJSA-N	0	0	167.208	0.675	10	30		ACEERN
C=CCN(C)C(=O)Cn1nccc1N	1448025877	1170569561	/nfs/dbraw/zinc/56/95/61/1170569561.db2.gz	UIYQYMONUCRVHP-UHFFFAOYSA-N	0	0	194.238	0.110	10	30		ACEERN
C[C@H]1[C@@H](O)CCN1C(=O)[C@@H]1C[C@@H]1C#N	1449648248	1170569586	/nfs/dbraw/zinc/56/95/86/1170569586.db2.gz	ILWWJOMAWLGLAC-KDXUFGMBSA-N	0	0	194.234	0.128	10	30		ACEERN
CC[C@H](CO)N(C)C(=O)CCCC#N	1450301541	1170569595	/nfs/dbraw/zinc/56/95/95/1170569595.db2.gz	VSPSZEBCRHBMSU-SECBINFHSA-N	0	0	198.266	0.910	10	30		ACEERN
Cn1cnnc1NC(=O)C#CC1CC1	1447522685	1170569677	/nfs/dbraw/zinc/56/96/77/1170569677.db2.gz	JYUBRIUBRSVYKQ-UHFFFAOYSA-N	0	0	190.206	0.167	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)[C@@H]1CCOC1	1448510368	1170569684	/nfs/dbraw/zinc/56/96/84/1170569684.db2.gz	PKUCYNLNDJXZHR-DTWKUNHWSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CCCOC1	1448741239	1170569730	/nfs/dbraw/zinc/56/97/30/1170569730.db2.gz	FVPKZYOQHXJFEC-VIFPVBQESA-N	0	0	199.250	0.078	10	30		ACEERN
N#CCCNC(=O)[C@@H]1C[C@@H]1C#N	1448612486	1170569756	/nfs/dbraw/zinc/56/97/56/1170569756.db2.gz	ZLSLCETVCUFPQV-RNFRBKRXSA-N	0	0	163.180	0.176	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccc(O)cn1	1448156124	1170569777	/nfs/dbraw/zinc/56/97/77/1170569777.db2.gz	LXXNPFGWTRVZDS-SSDOTTSWSA-N	0	0	190.202	0.539	10	30		ACEERN
CC[C@@H](CO)N(C)C(=O)CCCC#N	1450301551	1170569808	/nfs/dbraw/zinc/56/98/08/1170569808.db2.gz	VSPSZEBCRHBMSU-VIFPVBQESA-N	0	0	198.266	0.910	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccc(O)cn1	1448156128	1170569821	/nfs/dbraw/zinc/56/98/21/1170569821.db2.gz	LXXNPFGWTRVZDS-ZETCQYMHSA-N	0	0	190.202	0.539	10	30		ACEERN
C=CCONC(=O)c1cnn(C)c1C	1449653943	1170569866	/nfs/dbraw/zinc/56/98/66/1170569866.db2.gz	GNZCMPMYOZRPJN-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccc(O)cn1	1447730898	1170569872	/nfs/dbraw/zinc/56/98/72/1170569872.db2.gz	UFFYLBXGPVRXCA-LURJTMIESA-N	0	0	191.190	0.429	10	30		ACEERN
C=C(C)CCNC(=O)C(C)(C)C(N)=O	1449956288	1170569890	/nfs/dbraw/zinc/56/98/90/1170569890.db2.gz	YLOUHHRCHKIJDH-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
C=CCONC(=O)c1ccc(C)nn1	1449659496	1170569897	/nfs/dbraw/zinc/56/98/97/1170569897.db2.gz	WINVAHLSDNYEDM-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)c1cn[nH]c1	1447162370	1170569925	/nfs/dbraw/zinc/56/99/25/1170569925.db2.gz	DQKJTBNKNKMWRW-SSDOTTSWSA-N	0	0	195.222	0.135	10	30		ACEERN
Cc1nc[nH]c1CC(=O)N[C@@H](C)C#N	1447727268	1170569945	/nfs/dbraw/zinc/56/99/45/1170569945.db2.gz	LXZZBGIQPBOSFO-LURJTMIESA-N	0	0	192.222	0.289	10	30		ACEERN
C=C(CO)C(=O)NC12CCC(CC1)C2	1447628180	1170569967	/nfs/dbraw/zinc/56/99/67/1170569967.db2.gz	KTOSLLIKOMIHRY-UHFFFAOYSA-N	0	0	195.262	0.984	10	30		ACEERN
C#C[C@@H](C)NC(=O)/C=C/OCC	1448157384	1170569986	/nfs/dbraw/zinc/56/99/86/1170569986.db2.gz	ODWRPBRQJVNRAK-HYDMIIDASA-N	0	0	167.208	0.675	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(N)ccn1	1448162289	1170570025	/nfs/dbraw/zinc/57/00/25/1170570025.db2.gz	UCZJDNRNCDVIKP-ZETCQYMHSA-N	0	0	189.218	0.415	10	30		ACEERN
CC#CC(=O)N1CC[C@H](F)C1	1449897354	1170570092	/nfs/dbraw/zinc/57/00/92/1170570092.db2.gz	STDFNXJUMUMGFD-ZETCQYMHSA-N	0	0	155.172	0.580	10	30		ACEERN
C=C[C@@H]1OCCC[C@H]1NC(=O)[C@@H](C)O	1449896680	1170570149	/nfs/dbraw/zinc/57/01/49/1170570149.db2.gz	HNLNFDNBEGFRMA-HLTSFMKQSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H](C)C#N	1449754294	1170570155	/nfs/dbraw/zinc/57/01/55/1170570155.db2.gz	XUXCSPQSQXPNFB-YIZRAAEISA-N	0	0	194.234	0.606	10	30		ACEERN
CC1(F)CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1448822825	1170570259	/nfs/dbraw/zinc/57/02/59/1170570259.db2.gz	FDFLMXQEPAMICH-RNFRBKRXSA-N	0	0	182.198	0.716	10	30		ACEERN
C=CCONC(=O)c1cc(C)nn1C	1449656650	1170570265	/nfs/dbraw/zinc/57/02/65/1170570265.db2.gz	NMEGXKIRRNJNKB-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)[C@H](C)C#N	1449754287	1170570294	/nfs/dbraw/zinc/57/02/94/1170570294.db2.gz	XUXCSPQSQXPNFB-HLTSFMKQSA-N	0	0	194.234	0.606	10	30		ACEERN
C=C(CO)C(=O)N1CC(C)(F)C1	1448828209	1170570308	/nfs/dbraw/zinc/57/03/08/1170570308.db2.gz	NVYNYBMTULSGSH-UHFFFAOYSA-N	0	0	173.187	0.105	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)c1cn[nH]c1	1447162372	1170570315	/nfs/dbraw/zinc/57/03/15/1170570315.db2.gz	DQKJTBNKNKMWRW-ZETCQYMHSA-N	0	0	195.222	0.135	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C\OCC	1448157387	1170570333	/nfs/dbraw/zinc/57/03/33/1170570333.db2.gz	ODWRPBRQJVNRAK-UAPHAKCISA-N	0	0	167.208	0.675	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCC[C@H]1OC	1449876861	1170570355	/nfs/dbraw/zinc/57/03/55/1170570355.db2.gz	QXTFJSROPSFYFV-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)[C@H]1CCOC1	1448510369	1170570400	/nfs/dbraw/zinc/57/04/00/1170570400.db2.gz	PKUCYNLNDJXZHR-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/OCC	1448157262	1170570467	/nfs/dbraw/zinc/57/04/67/1170570467.db2.gz	ODWRPBRQJVNRAK-CZEYKFRCSA-N	0	0	167.208	0.675	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1[C@H]2CCC[C@H]21	1448495628	1170570481	/nfs/dbraw/zinc/57/04/81/1170570481.db2.gz	NYZGZWYQPNTTOB-AYMMMOKOSA-N	0	0	181.235	0.450	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)[C@H]1CCOC1	1448510367	1170570513	/nfs/dbraw/zinc/57/05/13/1170570513.db2.gz	PKUCYNLNDJXZHR-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1CCN1CC	1447366543	1170570547	/nfs/dbraw/zinc/57/05/47/1170570547.db2.gz	ZNYJZTUPQUEFPH-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(CO)C(=O)N1CC=C(C)CC1	1447318741	1170570638	/nfs/dbraw/zinc/57/06/38/1170570638.db2.gz	RPSAQFFOFADSPY-UHFFFAOYSA-N	0	0	181.235	0.714	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1447639826	1170570670	/nfs/dbraw/zinc/57/06/70/1170570670.db2.gz	MJBGTEXESGAJMX-BBBLOLIVSA-N	0	0	193.246	0.646	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(N)ccn1	1448162266	1170570688	/nfs/dbraw/zinc/57/06/88/1170570688.db2.gz	UCZJDNRNCDVIKP-SSDOTTSWSA-N	0	0	189.218	0.415	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1[nH]cnc1C	1448153961	1170570696	/nfs/dbraw/zinc/57/06/96/1170570696.db2.gz	JKKBZXJPXLCYBO-ZETCQYMHSA-N	0	0	191.234	0.399	10	30		ACEERN
C=CCONC(=O)c1cnn(CC)n1	1449660889	1170570716	/nfs/dbraw/zinc/57/07/16/1170570716.db2.gz	XTBLKMPKYWMXHI-UHFFFAOYSA-N	0	0	196.210	0.145	10	30		ACEERN
CC[C@@](C)(CO)NC(=O)C#CC1CC1	1447277326	1170570763	/nfs/dbraw/zinc/57/07/63/1170570763.db2.gz	LOHRFEHEPOEADS-NSHDSACASA-N	0	0	195.262	0.677	10	30		ACEERN
C=CCONC(=O)c1cncs1	1449650393	1170570775	/nfs/dbraw/zinc/57/07/75/1170570775.db2.gz	ANGALHAPNQYRMN-UHFFFAOYSA-N	0	0	184.220	0.991	10	30		ACEERN
C=C(CO)C(=O)N[C@@]1(C)CCCOC1	1446909137	1170570783	/nfs/dbraw/zinc/57/07/83/1170570783.db2.gz	WNTZQQFTOUSDDV-JTQLQIEISA-N	0	0	199.250	0.220	10	30		ACEERN
C[C@@H](CCO)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1452760977	1170571275	/nfs/dbraw/zinc/57/12/75/1170571275.db2.gz	WMFOKFJAHLRJLN-DJLDLDEBSA-N	0	0	196.250	0.375	10	30		ACEERN
N#Cc1c[nH]c(C(=O)N2CC=CC2)c1	1450900928	1170571283	/nfs/dbraw/zinc/57/12/83/1170571283.db2.gz	IWJPASMVMDJPFQ-UHFFFAOYSA-N	0	0	187.202	0.898	10	30		ACEERN
C=C1CN(C(=O)c2cnccn2)C1	1453263791	1170571412	/nfs/dbraw/zinc/57/14/12/1170571412.db2.gz	OWMGPBATXHJNAJ-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
CC#CC(=O)N[C@H](C)C(=O)NC(C)C	1451456722	1170571421	/nfs/dbraw/zinc/57/14/21/1170571421.db2.gz	WCXIFEGDMZDLSC-MRVPVSSYSA-N	0	0	196.250	0.039	10	30		ACEERN
C=C1CN(C(=O)c2cn[nH]c(=O)c2)C1	1453263056	1170571505	/nfs/dbraw/zinc/57/15/05/1170571505.db2.gz	MNOXPKVKCZTWJT-UHFFFAOYSA-N	0	0	191.190	0.194	10	30		ACEERN
CN(CC(F)F)C(=O)[C@@H]1C[C@@H]1C#N	1456090295	1170571529	/nfs/dbraw/zinc/57/15/29/1170571529.db2.gz	VYEKAAXUZYGHFO-PHDIDXHHSA-N	0	0	188.177	0.870	10	30		ACEERN
C=C(C)CONC(=O)c1ncccn1	1452774471	1170571647	/nfs/dbraw/zinc/57/16/47/1170571647.db2.gz	JOEJJNPHOMXSPM-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C=C1CN(C(=O)c2ccc(C#N)[nH]2)C1	1453264287	1170571859	/nfs/dbraw/zinc/57/18/59/1170571859.db2.gz	RRCQMWMHTSIBMV-UHFFFAOYSA-N	0	0	187.202	0.898	10	30		ACEERN
C#CC1(O)CN(C(=O)C/C=C\C=C)C1	1456816428	1170571963	/nfs/dbraw/zinc/57/19/63/1170571963.db2.gz	WLLNHCHMPGYJOX-WAYWQWQTSA-N	0	0	191.230	0.325	10	30		ACEERN
C=C(CC)CNC(=O)[C@@H](C)CC(N)=O	1451441211	1170571994	/nfs/dbraw/zinc/57/19/94/1170571994.db2.gz	MZIAFGJZECQUCX-QMMMGPOBSA-N	0	0	198.266	0.580	10	30		ACEERN
C#CC1(O)CN(C(=O)C/C=C/C=C)C1	1456816421	1170572057	/nfs/dbraw/zinc/57/20/57/1170572057.db2.gz	WLLNHCHMPGYJOX-AATRIKPKSA-N	0	0	191.230	0.325	10	30		ACEERN
C#Cc1ccc(NC(=O)[C@@H](C)O)cc1	1457017151	1170572095	/nfs/dbraw/zinc/57/20/95/1170572095.db2.gz	OPLXSZQVSCDTBF-MRVPVSSYSA-N	0	0	189.214	0.987	10	30		ACEERN
C=C(CC)C(=O)N[C@@H]1CCC[C@H]1O	1451037026	1170572306	/nfs/dbraw/zinc/57/23/06/1170572306.db2.gz	SARMXLMJODRWFT-RKDXNWHRSA-N	0	0	183.251	0.982	10	30		ACEERN
C=C(CO)C(=O)N1CC(CC)C1	1450979908	1170572317	/nfs/dbraw/zinc/57/23/17/1170572317.db2.gz	SGAQTSMEVPZBDD-UHFFFAOYSA-N	0	0	169.224	0.403	10	30		ACEERN
C=C(CC)C(=O)Nn1cccn1	1453399172	1170572463	/nfs/dbraw/zinc/57/24/63/1170572463.db2.gz	LSLQOENRSLLWQZ-UHFFFAOYSA-N	0	0	165.196	0.919	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1cc(F)c[nH]1	1453936636	1170572473	/nfs/dbraw/zinc/57/24/73/1170572473.db2.gz	XTUPXGWLEFHZPA-SSDOTTSWSA-N	0	0	198.197	0.431	10	30		ACEERN
C[C@H](O)C1(NC(=O)[C@@H]2C[C@@H]2C#N)CC1	1453894248	1170572498	/nfs/dbraw/zinc/57/24/98/1170572498.db2.gz	POOHCHIGFLUHPA-XLPZGREQSA-N	0	0	194.234	0.176	10	30		ACEERN
CON=CC(=O)Nc1nc(C)c(C)o1	1453659754	1170572737	/nfs/dbraw/zinc/57/27/37/1170572737.db2.gz	HXNMLXGPHRBDOZ-UHFFFAOYSA-N	0	0	197.194	0.862	10	30		ACEERN
CO[C@@]1(C)C[C@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1453883273	1170572749	/nfs/dbraw/zinc/57/27/49/1170572749.db2.gz	MBRQKYAGJIFWOJ-DQUBFYRCSA-N	0	0	194.234	0.440	10	30		ACEERN
C[C@H](CCO)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1452760987	1170572819	/nfs/dbraw/zinc/57/28/19/1170572819.db2.gz	WMFOKFJAHLRJLN-IWSPIJDZSA-N	0	0	196.250	0.375	10	30		ACEERN
C=C(CC)CNC(=O)[C@H](C)CC(N)=O	1451441209	1170572843	/nfs/dbraw/zinc/57/28/43/1170572843.db2.gz	MZIAFGJZECQUCX-MRVPVSSYSA-N	0	0	198.266	0.580	10	30		ACEERN
C#CCONC(=O)C/C=C/C=C	1453280056	1170572883	/nfs/dbraw/zinc/57/28/83/1170572883.db2.gz	LVSJJRZJNTWQKG-AATRIKPKSA-N	0	0	165.192	0.800	10	30		ACEERN
CC#CC(=O)N[C@@H](C)C(=O)NC(C)C	1451456724	1170572982	/nfs/dbraw/zinc/57/29/82/1170572982.db2.gz	WCXIFEGDMZDLSC-QMMMGPOBSA-N	0	0	196.250	0.039	10	30		ACEERN
C[C@@H](O)C1(NC(=O)[C@@H]2C[C@@H]2C#N)CC1	1453894241	1170573057	/nfs/dbraw/zinc/57/30/57/1170573057.db2.gz	POOHCHIGFLUHPA-BWZBUEFSSA-N	0	0	194.234	0.176	10	30		ACEERN
C=C(CO)C(=O)NC1CCC1	1451038076	1170573100	/nfs/dbraw/zinc/57/31/00/1170573100.db2.gz	MCRFUHAGBSPMRB-UHFFFAOYSA-N	0	0	155.197	0.204	10	30		ACEERN
C#CCONC(=O)C/C=C\C=C	1453280074	1170573161	/nfs/dbraw/zinc/57/31/61/1170573161.db2.gz	LVSJJRZJNTWQKG-WAYWQWQTSA-N	0	0	165.192	0.800	10	30		ACEERN
O=C(NO)c1nc2cnccc2s1	1457519372	1170573645	/nfs/dbraw/zinc/57/36/45/1170573645.db2.gz	VPHABCGFBWRPIC-UHFFFAOYSA-N	0	0	195.203	0.810	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC2(C1)OCCO2	1457733619	1170573653	/nfs/dbraw/zinc/57/36/53/1170573653.db2.gz	WEYNYAOATYDXMP-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
C#CC(=O)N[C@@H](CC)c1noc(C)n1	1457685440	1170573694	/nfs/dbraw/zinc/57/36/94/1170573694.db2.gz	LFLVHUNIFFFQIC-ZETCQYMHSA-N	0	0	193.206	0.579	10	30		ACEERN
Cn1ncc(C(=O)NO)c1Cl	1457519824	1170573750	/nfs/dbraw/zinc/57/37/50/1170573750.db2.gz	ZYVXNMLXBNJCIR-UHFFFAOYSA-N	0	0	175.575	0.193	10	30		ACEERN
C#CC(=O)Nc1ncc(OC)s1	1457818180	1170573792	/nfs/dbraw/zinc/57/37/92/1170573792.db2.gz	GXEPQRVRFACPCE-UHFFFAOYSA-N	0	0	182.204	0.723	10	30		ACEERN
Cn1nc(C(=O)NO)cc1Cl	1457519210	1170573937	/nfs/dbraw/zinc/57/39/37/1170573937.db2.gz	UUKBXQOULILFAS-UHFFFAOYSA-N	0	0	175.575	0.193	10	30		ACEERN
O=C(NO)c1nccc2occc12	1457515426	1170573945	/nfs/dbraw/zinc/57/39/45/1170573945.db2.gz	FVTZXAUYGVQUQT-UHFFFAOYSA-N	0	0	178.147	0.947	10	30		ACEERN
CC(C)C#CC(=O)N[C@@H](CO)C(C)C	1457379664	1170573987	/nfs/dbraw/zinc/57/39/87/1170573987.db2.gz	VYLWBIKDONBTLT-JTQLQIEISA-N	0	0	197.278	0.779	10	30		ACEERN
C#CC(=O)N1Cc2ccncc2C1	1457801861	1170574007	/nfs/dbraw/zinc/57/40/07/1170574007.db2.gz	IGKBDYCRBRMUBU-UHFFFAOYSA-N	0	0	172.187	0.557	10	30		ACEERN
O=C(NO)c1cc(C(F)F)n[nH]1	1457519581	1170574067	/nfs/dbraw/zinc/57/40/67/1170574067.db2.gz	YMUVILOIMJEXIC-UHFFFAOYSA-N	0	0	177.110	0.466	10	30		ACEERN
Cc1ccc(C#N)cc1C(=O)NO	1457514772	1170574077	/nfs/dbraw/zinc/57/40/77/1170574077.db2.gz	BNBBDWRMFDWKMT-UHFFFAOYSA-N	0	0	176.175	0.986	10	30		ACEERN
COc1cc(C#N)ccc1C(=O)NO	1457514491	1170574104	/nfs/dbraw/zinc/57/41/04/1170574104.db2.gz	ADSWKYSBJAIREW-UHFFFAOYSA-N	0	0	192.174	0.686	10	30		ACEERN
C#CC(=O)N[C@H](CC)c1noc(C)n1	1457684736	1170574119	/nfs/dbraw/zinc/57/41/19/1170574119.db2.gz	LFLVHUNIFFFQIC-SSDOTTSWSA-N	0	0	193.206	0.579	10	30		ACEERN
Cc1nc2ccnn2cc1C(=O)NO	1457519404	1170574147	/nfs/dbraw/zinc/57/41/47/1170574147.db2.gz	VVQHNEDGBOLRII-UHFFFAOYSA-N	0	0	192.178	0.157	10	30		ACEERN
C#CC(=O)N[C@H]1CCC2(C1)OCCO2	1457733621	1170574242	/nfs/dbraw/zinc/57/42/42/1170574242.db2.gz	WEYNYAOATYDXMP-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
CNc1ncccc1C(=O)NO	1457518091	1170574246	/nfs/dbraw/zinc/57/42/46/1170574246.db2.gz	QGKDQMHCNGEWBH-UHFFFAOYSA-N	0	0	167.168	0.242	10	30		ACEERN
C=C(Cl)Cn1ncc([N+](=O)[O-])n1	1459213197	1170574546	/nfs/dbraw/zinc/57/45/46/1170574546.db2.gz	LECRVMADRVOAMT-UHFFFAOYSA-N	0	0	188.574	0.939	10	30		ACEERN
C=CCn1ncc([N+](=O)[O-])n1	1459213521	1170574618	/nfs/dbraw/zinc/57/46/18/1170574618.db2.gz	POZOWNCDPWQVIJ-UHFFFAOYSA-N	0	0	154.129	0.372	10	30		ACEERN
C[C@@H](O)Cn1cc([N+](=O)[O-])c(C#N)n1	1459186698	1170574623	/nfs/dbraw/zinc/57/46/23/1170574623.db2.gz	SBGQHWNEMNSBMC-RXMQYKEDSA-N	0	0	196.166	0.044	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1459139676	1170574671	/nfs/dbraw/zinc/57/46/71/1170574671.db2.gz	DLMZVGWXKVFAOB-GJMOJQLCSA-N	0	0	177.207	0.564	10	30		ACEERN
C#CCCn1cnc2nccnc21	1459212095	1170574696	/nfs/dbraw/zinc/57/46/96/1170574696.db2.gz	BGYHMLBHXHUPCI-UHFFFAOYSA-N	0	0	172.191	0.850	10	30		ACEERN
C[C@H](O)Cn1cc([N+](=O)[O-])c(C#N)n1	1459186709	1170574727	/nfs/dbraw/zinc/57/47/27/1170574727.db2.gz	SBGQHWNEMNSBMC-YFKPBYRVSA-N	0	0	196.166	0.044	10	30		ACEERN
N#CCC1(O)CN(Cc2ccno2)C1	1459987686	1170575108	/nfs/dbraw/zinc/57/51/08/1170575108.db2.gz	DLYSBDPVTIYAEH-UHFFFAOYSA-N	0	0	193.206	0.135	10	30		ACEERN
C#C[C@@H](NC(=O)[C@@H]1C[C@@H]1C#N)C(C)C	1459966897	1170575272	/nfs/dbraw/zinc/57/52/72/1170575272.db2.gz	LXMLSULKTAJARW-OPRDCNLKSA-N	0	0	190.246	0.920	10	30		ACEERN
C=C(Cl)CN1NC(=O)C[C@H]1C	1460217335	1170575388	/nfs/dbraw/zinc/57/53/88/1170575388.db2.gz	RHYKWVKRLZHUAS-ZCFIWIBFSA-N	0	0	174.631	0.864	10	30		ACEERN
CC1(C)[C@H](NCC#N)[C@@H]2CCO[C@H]21	1460129248	1170575415	/nfs/dbraw/zinc/57/54/15/1170575415.db2.gz	YZMPOXTYJWSWDE-DJLDLDEBSA-N	0	0	180.251	0.913	10	30		ACEERN
CCN(CCOC)C(=O)[C@@H]1C[C@@H]1C#N	1459932954	1170575423	/nfs/dbraw/zinc/57/54/23/1170575423.db2.gz	XMJMRKKBCADNSM-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C=CCCCN1CC(O)(CC#N)C1	1459990626	1170575456	/nfs/dbraw/zinc/57/54/56/1170575456.db2.gz	MFWDQVGUTRVUIA-UHFFFAOYSA-N	0	0	180.251	0.913	10	30		ACEERN
C=C(Cl)CN1NC(=O)C[C@@H]1C	1460217333	1170575634	/nfs/dbraw/zinc/57/56/34/1170575634.db2.gz	RHYKWVKRLZHUAS-LURJTMIESA-N	0	0	174.631	0.864	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)COC	1460071664	1170575786	/nfs/dbraw/zinc/57/57/86/1170575786.db2.gz	WHNMMPDWGSHJGK-SFYZADRCSA-N	0	0	185.223	0.093	10	30		ACEERN
CC1(C)[C@H](NCC#N)[C@H]2CCO[C@H]21	1460129255	1170575953	/nfs/dbraw/zinc/57/59/53/1170575953.db2.gz	YZMPOXTYJWSWDE-IWSPIJDZSA-N	0	0	180.251	0.913	10	30		ACEERN
CC1(C)[C@H]2OCC[C@@H]2[C@H]1NCC#N	1460129250	1170576186	/nfs/dbraw/zinc/57/61/86/1170576186.db2.gz	YZMPOXTYJWSWDE-HLTSFMKQSA-N	0	0	180.251	0.913	10	30		ACEERN
CC1(C)[C@H]2OCC[C@H]2[C@H]1NCC#N	1460129262	1170576343	/nfs/dbraw/zinc/57/63/43/1170576343.db2.gz	YZMPOXTYJWSWDE-YIZRAAEISA-N	0	0	180.251	0.913	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H](C)OC	1460071279	1170576483	/nfs/dbraw/zinc/57/64/83/1170576483.db2.gz	HEEYAODTDWBBBZ-HLTSFMKQSA-N	0	0	199.250	0.481	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)C(C)C	1459966893	1170576538	/nfs/dbraw/zinc/57/65/38/1170576538.db2.gz	LXMLSULKTAJARW-BBBLOLIVSA-N	0	0	190.246	0.920	10	30		ACEERN
CC(C)N1CC(O)(CC#N)C1	1459988703	1170576590	/nfs/dbraw/zinc/57/65/90/1170576590.db2.gz	HDTAAHQEJWEFMW-UHFFFAOYSA-N	0	0	154.213	0.355	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)[C@H](C)OC	1460071349	1170576995	/nfs/dbraw/zinc/57/69/95/1170576995.db2.gz	HEEYAODTDWBBBZ-YIZRAAEISA-N	0	0	199.250	0.481	10	30		ACEERN
C#C[C@@H](C)N(C)CC(C)=O	1460032640	1170577402	/nfs/dbraw/zinc/57/74/02/1170577402.db2.gz	ZBSQOSCDFUYPSN-SSDOTTSWSA-N	0	0	139.198	0.529	10	30		ACEERN
C=C(C)CCN1CC(O)(CC#N)C1	1459989958	1170577464	/nfs/dbraw/zinc/57/74/64/1170577464.db2.gz	IZWGDZXBZFKVCL-UHFFFAOYSA-N	0	0	180.251	0.913	10	30		ACEERN
CC1CC(CN2CC(O)(CC#N)C2)C1	1460002992	1170577516	/nfs/dbraw/zinc/57/75/16/1170577516.db2.gz	PLCDOVPUNFGGPX-UHFFFAOYSA-N	0	0	194.278	0.993	10	30		ACEERN
N#CCC1(O)CN(CC2CC=CC2)C1	1459996352	1170577548	/nfs/dbraw/zinc/57/75/48/1170577548.db2.gz	XRAASSBUMIRCLT-UHFFFAOYSA-N	0	0	192.262	0.913	10	30		ACEERN
C#C[C@H](C)N(C)CC(C)=O	1460032647	1170577709	/nfs/dbraw/zinc/57/77/09/1170577709.db2.gz	ZBSQOSCDFUYPSN-ZETCQYMHSA-N	0	0	139.198	0.529	10	30		ACEERN
C#CC1(O)CN(CCC)C1	1460898704	1170578004	/nfs/dbraw/zinc/57/80/04/1170578004.db2.gz	DINIVHXVCBSDHV-UHFFFAOYSA-N	0	0	139.198	0.076	10	30		ACEERN
C#C[C@H](C)NC(=O)c1coc(C#N)c1	1460790588	1170578442	/nfs/dbraw/zinc/57/84/42/1170578442.db2.gz	PKXPPWPDOPDWTA-ZETCQYMHSA-N	0	0	188.186	0.903	10	30		ACEERN
C[C@H](CC#N)NC[C@H](O)C(C)(C)O	1460315649	1170579023	/nfs/dbraw/zinc/57/90/23/1170579023.db2.gz	TYAVUQOXXKOWFR-SFYZADRCSA-N	0	0	186.255	0.010	10	30		ACEERN
C[C@H](CC#N)NC[C@@H](O)C(C)(C)O	1460315647	1170579114	/nfs/dbraw/zinc/57/91/14/1170579114.db2.gz	TYAVUQOXXKOWFR-HTQZYQBOSA-N	0	0	186.255	0.010	10	30		ACEERN
C[C@@H](CC#N)NC[C@@H](O)C(C)(C)O	1460315648	1170579180	/nfs/dbraw/zinc/57/91/80/1170579180.db2.gz	TYAVUQOXXKOWFR-JGVFFNPUSA-N	0	0	186.255	0.010	10	30		ACEERN
C[C@@H](CC#N)NC[C@H](O)C(C)(C)O	1460315650	1170579937	/nfs/dbraw/zinc/57/99/37/1170579937.db2.gz	TYAVUQOXXKOWFR-YUMQZZPRSA-N	0	0	186.255	0.010	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1coc(C#N)c1	1460790567	1170580446	/nfs/dbraw/zinc/58/04/46/1170580446.db2.gz	PKXPPWPDOPDWTA-SSDOTTSWSA-N	0	0	188.186	0.903	10	30		ACEERN
C=CCCC(=O)NC[C@H]1CNC(=O)C1	1460894808	1170580572	/nfs/dbraw/zinc/58/05/72/1170580572.db2.gz	GPRLSZZKOKXEGG-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCCC(=O)NC[C@@H]1CNC(=O)C1	1460894806	1170580784	/nfs/dbraw/zinc/58/07/84/1170580784.db2.gz	GPRLSZZKOKXEGG-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C=C[C@H](CO)NCc1ccn(CC)n1	1461665216	1170582708	/nfs/dbraw/zinc/58/27/08/1170582708.db2.gz	UIBAAKGUSOCVNM-SECBINFHSA-N	0	0	195.266	0.540	10	30		ACEERN
CO[C@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C#N)C1	1461945256	1170582731	/nfs/dbraw/zinc/58/27/31/1170582731.db2.gz	KQAAKAWMGCZPBF-FNCVBFRFSA-N	0	0	194.234	0.440	10	30		ACEERN
C#C[C@H](C)NCc1cc(COC)on1	1462224193	1170583908	/nfs/dbraw/zinc/58/39/08/1170583908.db2.gz	XSCIFLIXNMMAPG-QMMMGPOBSA-N	0	0	194.234	0.932	10	30		ACEERN
C#C[C@@H](C)NCc1cc(COC)on1	1462224192	1170584077	/nfs/dbraw/zinc/58/40/77/1170584077.db2.gz	XSCIFLIXNMMAPG-MRVPVSSYSA-N	0	0	194.234	0.932	10	30		ACEERN
C#CCN(C)Cc1nc(CO)cs1	1462622998	1170584213	/nfs/dbraw/zinc/58/42/13/1170584213.db2.gz	LAYBGIDFOSFHGR-UHFFFAOYSA-N	0	0	196.275	0.700	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@]12COC[C@@H]1C2	1462810980	1170585449	/nfs/dbraw/zinc/58/54/49/1170585449.db2.gz	DELBCJVVQCCRNX-JIOCBJNQSA-N	0	0	192.218	0.051	10	30		ACEERN
Cc1nccn1CC(=O)N(C)CC#N	1464615267	1170585828	/nfs/dbraw/zinc/58/58/28/1170585828.db2.gz	WIBULZBYZHQYPD-UHFFFAOYSA-N	0	0	192.222	0.174	10	30		ACEERN
C=C(C)CCC(=O)N1NC(=O)C[C@H]1C	1463970009	1170585899	/nfs/dbraw/zinc/58/58/99/1170585899.db2.gz	IVZGCIFRCDQNOM-MRVPVSSYSA-N	0	0	196.250	0.995	10	30		ACEERN
Cc1cc(C(=O)NCC#N)cnc1F	1464718508	1170585918	/nfs/dbraw/zinc/58/59/18/1170585918.db2.gz	IMHCVEZSYGDMDV-UHFFFAOYSA-N	0	0	193.181	0.783	10	30		ACEERN
C#CCNC(=O)c1ccc(C#N)n1C	1463578760	1170585919	/nfs/dbraw/zinc/58/59/19/1170585919.db2.gz	PMLFMOYXYCMHKR-UHFFFAOYSA-N	0	0	187.202	0.260	10	30		ACEERN
CON=CC(=O)N(C)C1(C#N)CCC1	1464528532	1170585981	/nfs/dbraw/zinc/58/59/81/1170585981.db2.gz	LLZYNGHMYQUCHZ-UHFFFAOYSA-N	0	0	195.222	0.523	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	1463577733	1170586032	/nfs/dbraw/zinc/58/60/32/1170586032.db2.gz	LQRYVJNSFFKCAO-DJLDLDEBSA-N	0	0	191.230	0.351	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ccc[nH]c1=O	1464584268	1170586041	/nfs/dbraw/zinc/58/60/41/1170586041.db2.gz	LGKVLBOXCINYAS-ZETCQYMHSA-N	0	0	194.190	0.273	10	30		ACEERN
C=CC(C)(C)C(=O)NCCCO	1464035464	1170586053	/nfs/dbraw/zinc/58/60/53/1170586053.db2.gz	FLPUGGHZTQESCX-UHFFFAOYSA-N	0	0	171.240	0.697	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1CC1(F)F	1464614059	1170586092	/nfs/dbraw/zinc/58/60/92/1170586092.db2.gz	QPOSKWYWQNYDDH-YFKPBYRVSA-N	0	0	174.150	0.624	10	30		ACEERN
C=CCNC(=O)c1ccc(C=O)n1C	1463654386	1170586099	/nfs/dbraw/zinc/58/60/99/1170586099.db2.gz	FOKPTNZYONKFGM-UHFFFAOYSA-N	0	0	192.218	0.753	10	30		ACEERN
C[C@H]1CC(=O)NN1C(=O)CCCC#N	1463979276	1170586175	/nfs/dbraw/zinc/58/61/75/1170586175.db2.gz	ZLSYDWIBERUAPK-ZETCQYMHSA-N	0	0	195.222	0.332	10	30		ACEERN
CCN(CC#N)C(=O)CCCCCO	1464422762	1170586187	/nfs/dbraw/zinc/58/61/87/1170586187.db2.gz	XFORMBYREOWBKW-UHFFFAOYSA-N	0	0	198.266	0.911	10	30		ACEERN
CCC(=O)C1(C(=O)N(C)CC#N)CC1	1464613070	1170586244	/nfs/dbraw/zinc/58/62/44/1170586244.db2.gz	PPKBAPONZUBIJX-UHFFFAOYSA-N	0	0	194.234	0.728	10	30		ACEERN
N#CCNC(=O)[C@H]1CC1(F)F	1464722697	1170586253	/nfs/dbraw/zinc/58/62/53/1170586253.db2.gz	YQQGZZDBSNKZLH-SCSAIBSYSA-N	0	0	160.123	0.281	10	30		ACEERN
C=C(CO)C(=O)Nc1cnoc1	1464746599	1170586367	/nfs/dbraw/zinc/58/63/67/1170586367.db2.gz	ZYQYZZBAFZRQOE-UHFFFAOYSA-N	0	0	168.152	0.162	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ccc[nH]c1=O	1464584242	1170586373	/nfs/dbraw/zinc/58/63/73/1170586373.db2.gz	LGKVLBOXCINYAS-SSDOTTSWSA-N	0	0	194.190	0.273	10	30		ACEERN
C=CCNC(=O)c1cnn2c1CCC2	1463656973	1170586385	/nfs/dbraw/zinc/58/63/85/1170586385.db2.gz	PTUCTWSULDAXKZ-UHFFFAOYSA-N	0	0	191.234	0.745	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NC1CC1	1463626206	1170586409	/nfs/dbraw/zinc/58/64/09/1170586409.db2.gz	YGCBVWNYFKUFQV-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
CON=CC(=O)N(C)Cc1cn[nH]c1	1465204796	1170588145	/nfs/dbraw/zinc/58/81/45/1170588145.db2.gz	BSLGKPHTXZNQCO-UHFFFAOYSA-N	0	0	196.210	0.000	10	30		ACEERN
N#CCNC(=O)[C@@H]1CC1(F)F	1464722657	1170586543	/nfs/dbraw/zinc/58/65/43/1170586543.db2.gz	YQQGZZDBSNKZLH-BYPYZUCNSA-N	0	0	160.123	0.281	10	30		ACEERN
Cn1cc(C(=O)NCC#N)cc1C=O	1464723497	1170586547	/nfs/dbraw/zinc/58/65/47/1170586547.db2.gz	QIRHFRDHDCSYAJ-UHFFFAOYSA-N	0	0	191.190	0.091	10	30		ACEERN
C#CCNC(=O)COc1ccsn1	1463573184	1170586670	/nfs/dbraw/zinc/58/66/70/1170586670.db2.gz	AVXDMEKMSZFMGN-UHFFFAOYSA-N	0	0	196.231	0.271	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	1463577794	1170586704	/nfs/dbraw/zinc/58/67/04/1170586704.db2.gz	LQRYVJNSFFKCAO-YIZRAAEISA-N	0	0	191.230	0.351	10	30		ACEERN
C#CCO[C@H](C)C(=O)NC1CC1	1463626194	1170586801	/nfs/dbraw/zinc/58/68/01/1170586801.db2.gz	YGCBVWNYFKUFQV-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
CN(CC#N)C(=O)c1cc(N)ccn1	1464614132	1170586837	/nfs/dbraw/zinc/58/68/37/1170586837.db2.gz	TVAXKTFGMNQDQZ-UHFFFAOYSA-N	0	0	190.206	0.259	10	30		ACEERN
CCN(CCC#N)C(=O)[C@@H]1C[C@@H]1C#N	1464379632	1170586894	/nfs/dbraw/zinc/58/68/94/1170586894.db2.gz	FXWMIFZFGHSDNS-RKDXNWHRSA-N	0	0	191.234	0.908	10	30		ACEERN
C#CCNC(=O)c1cncc2[nH]ccc12	1463579588	1170586903	/nfs/dbraw/zinc/58/69/03/1170586903.db2.gz	TYRHQZJUJROYDX-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
C[C@@]1(C(=O)NCC#N)CC1(F)F	1464717680	1170586907	/nfs/dbraw/zinc/58/69/07/1170586907.db2.gz	AQPWGIZSWSMOEX-LURJTMIESA-N	0	0	174.150	0.671	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)N(C)CC	1463865873	1170586934	/nfs/dbraw/zinc/58/69/34/1170586934.db2.gz	ISKKFFLZAAROKO-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
Cc1cc(C(N)=O)ncc1C#N	1463597819	1170586959	/nfs/dbraw/zinc/58/69/59/1170586959.db2.gz	VIJQTKOCHGMTKZ-UHFFFAOYSA-N	0	0	161.164	0.361	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)N(CC#N)CC#N	1464722849	1170587063	/nfs/dbraw/zinc/58/70/63/1170587063.db2.gz	ZQTIURWZOSBYIQ-RKDXNWHRSA-N	0	0	191.234	0.908	10	30		ACEERN
C[C@@H]1CC(=O)NN1C(=O)CCCC#N	1463979268	1170587086	/nfs/dbraw/zinc/58/70/86/1170587086.db2.gz	ZLSYDWIBERUAPK-SSDOTTSWSA-N	0	0	195.222	0.332	10	30		ACEERN
C[C@]1(C(=O)NCC#N)CC1(F)F	1464717681	1170587108	/nfs/dbraw/zinc/58/71/08/1170587108.db2.gz	AQPWGIZSWSMOEX-ZCFIWIBFSA-N	0	0	174.150	0.671	10	30		ACEERN
N#CCNC(=O)CCCCCO	1464719463	1170587120	/nfs/dbraw/zinc/58/71/20/1170587120.db2.gz	HAYKOLFGNGLKAF-UHFFFAOYSA-N	0	0	170.212	0.179	10	30		ACEERN
C=CCNC(=O)c1cnc(NC)cn1	1463658192	1170587144	/nfs/dbraw/zinc/58/71/44/1170587144.db2.gz	ZCUVHJXGUINMME-UHFFFAOYSA-N	0	0	192.222	0.434	10	30		ACEERN
CCNC(=O)C#CC1CC1	1463660192	1170587196	/nfs/dbraw/zinc/58/71/96/1170587196.db2.gz	RBTPMYWSLIKTAI-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)NCC#N	1464718479	1170587254	/nfs/dbraw/zinc/58/72/54/1170587254.db2.gz	DGGWACIXFGRNLH-UHFFFAOYSA-N	0	0	196.206	0.136	10	30		ACEERN
CC(C)C#CC(=O)N(C)C	1463984889	1170587258	/nfs/dbraw/zinc/58/72/58/1170587258.db2.gz	KCBRQPTTZGBFNH-UHFFFAOYSA-N	0	0	139.198	0.734	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1CC1(F)F	1464614051	1170587324	/nfs/dbraw/zinc/58/73/24/1170587324.db2.gz	QPOSKWYWQNYDDH-RXMQYKEDSA-N	0	0	174.150	0.624	10	30		ACEERN
C=C(CO)C(=O)N(CCC#N)C(C)C	1464573562	1170587400	/nfs/dbraw/zinc/58/74/00/1170587400.db2.gz	NVAHHYZXSXFNSF-UHFFFAOYSA-N	0	0	196.250	0.686	10	30		ACEERN
O=C(C#CC1CC1)N1CCC(O)CC1	1464043597	1170587553	/nfs/dbraw/zinc/58/75/53/1170587553.db2.gz	YURKTKYLWXBVPL-UHFFFAOYSA-N	0	0	193.246	0.383	10	30		ACEERN
C=C(CO)C(=O)N(C)Cc1ccoc1	1464408162	1170587652	/nfs/dbraw/zinc/58/76/52/1170587652.db2.gz	XYDZSFLLYVZUNZ-UHFFFAOYSA-N	0	0	195.218	0.787	10	30		ACEERN
C=C(C)CCC(=O)N1NC(=O)C[C@@H]1C	1463970011	1170587718	/nfs/dbraw/zinc/58/77/18/1170587718.db2.gz	IVZGCIFRCDQNOM-QMMMGPOBSA-N	0	0	196.250	0.995	10	30		ACEERN
C#CCNC(=O)c1cc(C)cnc1F	1463576086	1170587745	/nfs/dbraw/zinc/58/77/45/1170587745.db2.gz	OCOBJRJHEUXQIE-UHFFFAOYSA-N	0	0	192.193	0.892	10	30		ACEERN
C[C@H](CC#N)NC(=O)CCCCCO	1465020959	1170588030	/nfs/dbraw/zinc/58/80/30/1170588030.db2.gz	NPFZTDODGRXRDY-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C=CC(C)(C)C(=O)NC[C@H](C)O	1466107006	1170588281	/nfs/dbraw/zinc/58/82/81/1170588281.db2.gz	WCRIFSVGAJZLPL-ZETCQYMHSA-N	0	0	171.240	0.696	10	30		ACEERN
CON=CC(=O)Nc1ccc(C)nc1	1465873956	1170588350	/nfs/dbraw/zinc/58/83/50/1170588350.db2.gz	OYSRISHUJGYTPK-UHFFFAOYSA-N	0	0	193.206	0.961	10	30		ACEERN
CC(C)(C)C#CC(=O)N1CC(CO)C1	1466385968	1170588382	/nfs/dbraw/zinc/58/83/82/1170588382.db2.gz	MLWKJCWKEHTFCN-UHFFFAOYSA-N	0	0	195.262	0.487	10	30		ACEERN
C#CCOCCNC(=O)C/C=C/C=C	1466372763	1170588386	/nfs/dbraw/zinc/58/83/86/1170588386.db2.gz	BBUUTTRSMOOVMK-AATRIKPKSA-N	0	0	193.246	0.885	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)c1cccnc1	1464887897	1170588440	/nfs/dbraw/zinc/58/84/40/1170588440.db2.gz	KNRIEZCWIZCEHE-SECBINFHSA-N	0	0	192.218	0.591	10	30		ACEERN
CON=CC(=O)Nc1cccnc1C	1465448738	1170588503	/nfs/dbraw/zinc/58/85/03/1170588503.db2.gz	XRKPGNXWCDYEKP-UHFFFAOYSA-N	0	0	193.206	0.961	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ccc(C)nc1	1465873663	1170588547	/nfs/dbraw/zinc/58/85/47/1170588547.db2.gz	IAOFYPGLDIQHGQ-SECBINFHSA-N	0	0	192.218	0.875	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CCCCCO	1465020962	1170588593	/nfs/dbraw/zinc/58/85/93/1170588593.db2.gz	NPFZTDODGRXRDY-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
C=C(CO)C(=O)NOC1CCCC1	1466411122	1170588603	/nfs/dbraw/zinc/58/86/03/1170588603.db2.gz	IUNVNHNNBUDEAA-UHFFFAOYSA-N	0	0	185.223	0.525	10	30		ACEERN
C#CCSCCNC(=O)C(=C)CO	1465292091	1170588653	/nfs/dbraw/zinc/58/86/53/1170588653.db2.gz	RSXLVNVYVBBHOY-UHFFFAOYSA-N	0	0	199.275	0.018	10	30		ACEERN
CCC[C@@H](O)CNC(=O)[C@@H]1C[C@@H]1C#N	1465858465	1170588691	/nfs/dbraw/zinc/58/86/91/1170588691.db2.gz	UHDDGFXWZWOERR-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](CCCO)NC(=O)C#CC1CC1	1465972600	1170588707	/nfs/dbraw/zinc/58/87/07/1170588707.db2.gz	FFWXQYYANQRKKI-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)C#CC1CC1	1466168597	1170588720	/nfs/dbraw/zinc/58/87/20/1170588720.db2.gz	YRPOAEUZRWJBEU-SNVBAGLBSA-N	0	0	195.262	0.533	10	30		ACEERN
CC(C)(CO)CNC(=O)C#CC1CC1	1466183833	1170588791	/nfs/dbraw/zinc/58/87/91/1170588791.db2.gz	SFWDMUXXCFLRLB-UHFFFAOYSA-N	0	0	195.262	0.535	10	30		ACEERN
O=C(C#CC1CC1)N(CCO)C1CC1	1466054925	1170588816	/nfs/dbraw/zinc/58/88/16/1170588816.db2.gz	FKOQVZCQPQPKES-UHFFFAOYSA-N	0	0	193.246	0.383	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ccc(C)nc1	1465873664	1170588874	/nfs/dbraw/zinc/58/88/74/1170588874.db2.gz	IAOFYPGLDIQHGQ-VIFPVBQESA-N	0	0	192.218	0.875	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CCC1	1465006767	1170588936	/nfs/dbraw/zinc/58/89/36/1170588936.db2.gz	FCKRDQVRXSJMJS-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C=C(CO)C(=O)NC1(C2CC2)CC1	1465765754	1170589024	/nfs/dbraw/zinc/58/90/24/1170589024.db2.gz	YMWVYSLIDUQWQA-UHFFFAOYSA-N	0	0	181.235	0.594	10	30		ACEERN
C#CCCNC(=O)C1(C(=O)CC)CC1	1465094423	1170589045	/nfs/dbraw/zinc/58/90/45/1170589045.db2.gz	FOCYGHUAAKCMKG-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
CCC[C@H](O)CNC(=O)[C@@H]1C[C@@H]1C#N	1465858464	1170589140	/nfs/dbraw/zinc/58/91/40/1170589140.db2.gz	UHDDGFXWZWOERR-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCOCCNC(=O)C/C=C\C=C	1466372764	1170589147	/nfs/dbraw/zinc/58/91/47/1170589147.db2.gz	BBUUTTRSMOOVMK-WAYWQWQTSA-N	0	0	193.246	0.885	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)c1cccnc1	1464887899	1170589192	/nfs/dbraw/zinc/58/91/92/1170589192.db2.gz	KNRIEZCWIZCEHE-VIFPVBQESA-N	0	0	192.218	0.591	10	30		ACEERN
C=C(CO)C(=O)NCc1cccn1C	1465454041	1170589240	/nfs/dbraw/zinc/58/92/40/1170589240.db2.gz	LGZAOUMOTKKCFV-UHFFFAOYSA-N	0	0	194.234	0.190	10	30		ACEERN
C[C@@H](CCCO)NC(=O)C#CC1CC1	1465972601	1170589386	/nfs/dbraw/zinc/58/93/86/1170589386.db2.gz	FFWXQYYANQRKKI-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCCCCNC(=O)C1CC(=O)C1	1466030879	1170589460	/nfs/dbraw/zinc/58/94/60/1170589460.db2.gz	OWLRJSQFHXVPIQ-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CCC1	1465006769	1170589487	/nfs/dbraw/zinc/58/94/87/1170589487.db2.gz	FCKRDQVRXSJMJS-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C=CCONC(=O)Nc1cccnn1	1465893517	1170589585	/nfs/dbraw/zinc/58/95/85/1170589585.db2.gz	WIODIMUTAQYIBV-UHFFFAOYSA-N	0	0	194.194	0.716	10	30		ACEERN
CC(=O)CCN(C)C(=O)C#CC1CC1	1466119400	1170589614	/nfs/dbraw/zinc/58/96/14/1170589614.db2.gz	ZBGMHWFGLIVKSH-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCN1CC	1467368337	1170589877	/nfs/dbraw/zinc/58/98/77/1170589877.db2.gz	NIIFYQIJUBUZMK-DTWKUNHWSA-N	0	0	180.251	0.219	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CCN1CC	1467368339	1170589908	/nfs/dbraw/zinc/58/99/08/1170589908.db2.gz	NIIFYQIJUBUZMK-RKDXNWHRSA-N	0	0	180.251	0.219	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1CCN1CC	1467230631	1170589923	/nfs/dbraw/zinc/58/99/23/1170589923.db2.gz	ZNYJZTUPQUEFPH-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
N#CCCNC(=O)[C@@H]1CC1(F)F	1467579734	1170589990	/nfs/dbraw/zinc/58/99/90/1170589990.db2.gz	ISOZINNQLQOGIC-YFKPBYRVSA-N	0	0	174.150	0.671	10	30		ACEERN
C=C(C)CNC(=O)c1cc(=O)[nH]cn1	1467299575	1170590008	/nfs/dbraw/zinc/59/00/08/1170590008.db2.gz	VFKCGTDMOZQHIO-UHFFFAOYSA-N	0	0	193.206	0.488	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CCN1CC	1467368336	1170590035	/nfs/dbraw/zinc/59/00/35/1170590035.db2.gz	NIIFYQIJUBUZMK-BDAKNGLRSA-N	0	0	180.251	0.219	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCN1CC	1467368338	1170590065	/nfs/dbraw/zinc/59/00/65/1170590065.db2.gz	NIIFYQIJUBUZMK-IUCAKERBSA-N	0	0	180.251	0.219	10	30		ACEERN
Cc1cnn(C)c1C(=O)NCCC#N	1467581748	1170590086	/nfs/dbraw/zinc/59/00/86/1170590086.db2.gz	WVQGUQVMQKHFPQ-UHFFFAOYSA-N	0	0	192.222	0.372	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H]1CCN1CC	1467230624	1170590097	/nfs/dbraw/zinc/59/00/97/1170590097.db2.gz	ZNYJZTUPQUEFPH-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C#CC1CC1	1467228741	1170590215	/nfs/dbraw/zinc/59/02/15/1170590215.db2.gz	OLUVTGDWPYBTFE-VIFPVBQESA-N	0	0	176.219	0.818	10	30		ACEERN
CON=CC(=O)N1CCOCC12CC2	1467477164	1170590298	/nfs/dbraw/zinc/59/02/98/1170590298.db2.gz	HRDOHZCEPOSRRN-UHFFFAOYSA-N	0	0	198.222	0.010	10	30		ACEERN
N#CCCNC(=O)c1cc(=O)cc[nH]1	1467579162	1170590365	/nfs/dbraw/zinc/59/03/65/1170590365.db2.gz	DKKAUWNXEANKGL-UHFFFAOYSA-N	0	0	191.190	0.018	10	30		ACEERN
N#CCCNC(=O)[C@H]1CC1(F)F	1467579729	1170590433	/nfs/dbraw/zinc/59/04/33/1170590433.db2.gz	ISOZINNQLQOGIC-RXMQYKEDSA-N	0	0	174.150	0.671	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H](C(=O)OC)C1	1469053280	1170590716	/nfs/dbraw/zinc/59/07/16/1170590716.db2.gz	SEEXIARZVHEGMW-OCAPTIKFSA-N	0	0	195.218	0.078	10	30		ACEERN
O=C(NO)[C@H]1Cc2cccnc2C1	1472484911	1170590843	/nfs/dbraw/zinc/59/08/43/1170590843.db2.gz	MAFOEVGQECCLIL-ZETCQYMHSA-N	0	0	178.191	0.302	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@]12CCOC2	1469127821	1170590881	/nfs/dbraw/zinc/59/08/81/1170590881.db2.gz	MYSULMWVXFNLBG-PSASIEDQSA-N	0	0	194.234	0.537	10	30		ACEERN
CCC(C)(C)[C@H](O)C(=O)NO	1472485227	1170590930	/nfs/dbraw/zinc/59/09/30/1170590930.db2.gz	VLRYQMFHUFAEDY-RXMQYKEDSA-N	0	0	161.201	0.289	10	30		ACEERN
CC#CC(=O)Nc1ccc[n+]([O-])c1	1470548376	1170590967	/nfs/dbraw/zinc/59/09/67/1170590967.db2.gz	QLWOYNPHGXDMIM-UHFFFAOYSA-N	0	0	176.175	0.282	10	30		ACEERN
C#CC(=O)N1Cc2cccnc2C1	1472551603	1170590909	/nfs/dbraw/zinc/59/09/09/1170590909.db2.gz	WNDJHSZWVJSTIE-UHFFFAOYSA-N	0	0	172.187	0.557	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1nc(C)c(C)o1	1470256508	1170590994	/nfs/dbraw/zinc/59/09/94/1170590994.db2.gz	GWRDDAMSTPQVCG-ZETCQYMHSA-N	0	0	196.206	0.777	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@]12CCOC2	1469127834	1170591028	/nfs/dbraw/zinc/59/10/28/1170591028.db2.gz	MYSULMWVXFNLBG-WPRPVWTQSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CC1CCCC1	1472551794	1170591135	/nfs/dbraw/zinc/59/11/35/1170591135.db2.gz	AKHCORKJISWAKM-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C=CCONC(=O)N(C)CC#CC	1470186247	1170591328	/nfs/dbraw/zinc/59/13/28/1170591328.db2.gz	XLTKSEFMOHKUKH-UHFFFAOYSA-N	0	0	182.223	0.769	10	30		ACEERN
COc1cnc(F)c(C(=O)NO)c1	1472484496	1170591423	/nfs/dbraw/zinc/59/14/23/1170591423.db2.gz	DROGBDDQKSZBCH-UHFFFAOYSA-N	0	0	186.142	0.348	10	30		ACEERN
CC[C@@H](C)N(OC)C(=O)C#CCOC	1472529920	1170591531	/nfs/dbraw/zinc/59/15/31/1170591531.db2.gz	YDJWHPYDORBUNW-SECBINFHSA-N	0	0	199.250	0.825	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N1CC[C@@H](F)C1	1469744963	1170591208	/nfs/dbraw/zinc/59/12/08/1170591208.db2.gz	AKKCFQRVEAOTSJ-JGVFFNPUSA-N	0	0	199.229	0.899	10	30		ACEERN
CC[C@H](C)N(OC)C(=O)C#CCOC	1472529921	1170591608	/nfs/dbraw/zinc/59/16/08/1170591608.db2.gz	YDJWHPYDORBUNW-VIFPVBQESA-N	0	0	199.250	0.825	10	30		ACEERN
O=C(NO)c1nccc2cccnc12	1472485152	1170591680	/nfs/dbraw/zinc/59/16/80/1170591680.db2.gz	QSPDLEKDJWLYLM-UHFFFAOYSA-N	0	0	189.174	0.749	10	30		ACEERN
C#CCONC(=O)c1coc(CO)c1	1470042870	1170591767	/nfs/dbraw/zinc/59/17/67/1170591767.db2.gz	SRPUJJFAOUNMHF-UHFFFAOYSA-N	0	0	195.174	0.067	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@]12CCOC2	1469127828	1170591848	/nfs/dbraw/zinc/59/18/48/1170591848.db2.gz	MYSULMWVXFNLBG-SCZZXKLOSA-N	0	0	194.234	0.537	10	30		ACEERN
N#Cc1ccc(C(=O)NO)c(F)c1	1472484404	1170591857	/nfs/dbraw/zinc/59/18/57/1170591857.db2.gz	BJOITSXBTIHCOV-UHFFFAOYSA-N	0	0	180.138	0.816	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1C[C@H]1C(N)=O	1472297788	1170591872	/nfs/dbraw/zinc/59/18/72/1170591872.db2.gz	JBKWFASLLGAOFA-RQJHMYQMSA-N	0	0	196.250	0.189	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H]2CCCC[C@H]21	1469829827	1170591898	/nfs/dbraw/zinc/59/18/98/1170591898.db2.gz	MAFVCVUNEOOYRG-NXEZZACHSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CC[N@H+]2CC)C1	1470038508	1170591910	/nfs/dbraw/zinc/59/19/10/1170591910.db2.gz	PYAQMQJLGCBXJL-SECBINFHSA-N	0	0	180.251	0.479	10	30		ACEERN
CC#CC(=O)NC1CCN(OC)CC1	1469121737	1170591980	/nfs/dbraw/zinc/59/19/80/1170591980.db2.gz	SGDDPWCEIUMORK-UHFFFAOYSA-N	0	0	196.250	0.152	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1nc(C)c(C)o1	1470256504	1170592000	/nfs/dbraw/zinc/59/20/00/1170592000.db2.gz	GWRDDAMSTPQVCG-SSDOTTSWSA-N	0	0	196.206	0.777	10	30		ACEERN
N#CCCCC(=O)Nc1c[nH][nH]c1=O	1472570451	1170592012	/nfs/dbraw/zinc/59/20/12/1170592012.db2.gz	UPVYGEXXILKIQK-UHFFFAOYSA-N	0	0	194.194	0.748	10	30		ACEERN
C#CC(=O)Nc1cc(C)nc(C)c1	1472524895	1170592067	/nfs/dbraw/zinc/59/20/67/1170592067.db2.gz	PJNBVMHTZKWPIW-UHFFFAOYSA-N	0	0	174.203	0.692	10	30		ACEERN
CCN(OC)C(=O)[C@@H]1C[C@@H]1C#N	1471953489	1170592088	/nfs/dbraw/zinc/59/20/88/1170592088.db2.gz	PPEXORNYGDMCAC-RNFRBKRXSA-N	0	0	168.196	0.556	10	30		ACEERN
O=C(NO)[C@@H]1Cc2cccnc2C1	1472484900	1170592156	/nfs/dbraw/zinc/59/21/56/1170592156.db2.gz	MAFOEVGQECCLIL-SSDOTTSWSA-N	0	0	178.191	0.302	10	30		ACEERN
CCC(C)(C)[C@@H](O)C(=O)NO	1472485228	1170592182	/nfs/dbraw/zinc/59/21/82/1170592182.db2.gz	VLRYQMFHUFAEDY-YFKPBYRVSA-N	0	0	161.201	0.289	10	30		ACEERN
C=C(CC)CNC(=O)[C@]1(O)CCOC1	1469004601	1170592248	/nfs/dbraw/zinc/59/22/48/1170592248.db2.gz	LLZJKEJQGUZLRZ-JTQLQIEISA-N	0	0	199.250	0.220	10	30		ACEERN
O=C(Cc1ncccc1F)NO	1472484423	1170592264	/nfs/dbraw/zinc/59/22/64/1170592264.db2.gz	BRMGMPZIGYSCQZ-UHFFFAOYSA-N	0	0	170.143	0.269	10	30		ACEERN
C#CC(=O)N[C@H](CO)CC1CCCC1	1472551793	1170592274	/nfs/dbraw/zinc/59/22/74/1170592274.db2.gz	AKHCORKJISWAKM-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)Nc1ccnc(CO)c1	1470752746	1170592291	/nfs/dbraw/zinc/59/22/91/1170592291.db2.gz	QUDJFSHMHSOJDK-UHFFFAOYSA-N	0	0	190.202	0.536	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@]12CCOC2	1469127832	1170592361	/nfs/dbraw/zinc/59/23/61/1170592361.db2.gz	MYSULMWVXFNLBG-WCBMZHEXSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@@H](C#N)C(=O)NC[C@@H]1CCC[C@H]1O	1469029572	1170592370	/nfs/dbraw/zinc/59/23/70/1170592370.db2.gz	VDMLCQOAHRVOOF-XHNCKOQMSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CCCCC(=O)N[C@@H]1COC[C@@H]1O	1470945966	1170592406	/nfs/dbraw/zinc/59/24/06/1170592406.db2.gz	AMOYXZXIQGQZII-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
N#CCCNC(=O)N[C@@H]1CCC[C@H]1O	1469995205	1170592422	/nfs/dbraw/zinc/59/24/22/1170592422.db2.gz	PRQULYVLYWKAHN-HTQZYQBOSA-N	0	0	197.238	0.113	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CC[N@H+]2CC)C1	1470038509	1170592478	/nfs/dbraw/zinc/59/24/78/1170592478.db2.gz	PYAQMQJLGCBXJL-VIFPVBQESA-N	0	0	180.251	0.479	10	30		ACEERN
C=C(CC)CNC(=O)[C@@]1(O)CCOC1	1469004604	1170592498	/nfs/dbraw/zinc/59/24/98/1170592498.db2.gz	LLZJKEJQGUZLRZ-SNVBAGLBSA-N	0	0	199.250	0.220	10	30		ACEERN
CO[C@@H](C)C(=O)NCC1(C#N)CCC1	1469111919	1170592538	/nfs/dbraw/zinc/59/25/38/1170592538.db2.gz	IBWSVTYRRUVEBL-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)CNC(=O)N1CC[C@@H](F)C1	1469744962	1170592646	/nfs/dbraw/zinc/59/26/46/1170592646.db2.gz	AKKCFQRVEAOTSJ-HTQZYQBOSA-N	0	0	199.229	0.899	10	30		ACEERN
C#CC(=O)Nc1cccc2n[nH]nc12	1472564882	1170592734	/nfs/dbraw/zinc/59/27/34/1170592734.db2.gz	ZMQJWVORCWONIR-UHFFFAOYSA-N	0	0	186.174	0.530	10	30		ACEERN
C=C(CC)C(=O)N1CC(N(C)OC)C1	1472121695	1170592843	/nfs/dbraw/zinc/59/28/43/1170592843.db2.gz	MVKXBSRERSYGHR-UHFFFAOYSA-N	0	0	198.266	0.657	10	30		ACEERN
C#CC(=O)NCC(C)(C)[C@H](C)O	1472625198	1170593228	/nfs/dbraw/zinc/59/32/28/1170593228.db2.gz	ADHMZYKNOAMBAN-ZETCQYMHSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC(=O)NCc1ccnc(F)c1	1472607395	1170593308	/nfs/dbraw/zinc/59/33/08/1170593308.db2.gz	MDMJTMSYAUGZCM-UHFFFAOYSA-N	0	0	178.166	0.470	10	30		ACEERN
C#CCCNc1cc(C(N)=O)ncn1	1472693910	1170593313	/nfs/dbraw/zinc/59/33/13/1170593313.db2.gz	IZHOCSJNKXMBMF-UHFFFAOYSA-N	0	0	190.206	0.011	10	30		ACEERN
C#CC(=O)NCc1c(O)cccc1F	1472623316	1170593386	/nfs/dbraw/zinc/59/33/86/1170593386.db2.gz	UUHRQVMDZTUDNP-UHFFFAOYSA-N	0	0	193.177	0.781	10	30		ACEERN
C#CC(=O)NCc1cc(C)c[nH]c1=O	1472625990	1170593431	/nfs/dbraw/zinc/59/34/31/1170593431.db2.gz	GYSONHWBUWMIAB-UHFFFAOYSA-N	0	0	190.202	0.345	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1	1472592920	1170593450	/nfs/dbraw/zinc/59/34/50/1170593450.db2.gz	YBUZWXHITVBZAC-HLTSFMKQSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)NCC(C)(C)[C@@H](C)O	1472625194	1170593468	/nfs/dbraw/zinc/59/34/68/1170593468.db2.gz	ADHMZYKNOAMBAN-SSDOTTSWSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1	1472592921	1170593473	/nfs/dbraw/zinc/59/34/73/1170593473.db2.gz	YBUZWXHITVBZAC-IWSPIJDZSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)Nc1cncc(OC)n1	1472595691	1170593481	/nfs/dbraw/zinc/59/34/81/1170593481.db2.gz	ZKRBICTUYCESLD-UHFFFAOYSA-N	0	0	177.163	0.057	10	30		ACEERN
C#C[C@@H](C)N(C)CC1=NOCC1	1473431908	1170594435	/nfs/dbraw/zinc/59/44/35/1170594435.db2.gz	IMLMVKLVENLGQY-MRVPVSSYSA-N	0	0	166.224	0.716	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NCC(=O)OC	1473479514	1170594918	/nfs/dbraw/zinc/59/49/18/1170594918.db2.gz	NDPYNUNRENASLW-SFYZADRCSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CCC[C@H](O)CN1NC(=O)C[C@@H]1C	1473533639	1170595364	/nfs/dbraw/zinc/59/53/64/1170595364.db2.gz	KQKJSNNHZVLOJY-IUCAKERBSA-N	0	0	198.266	0.439	10	30		ACEERN
C#C[C@H]1COCCN1CC1=NOCC1	1473539355	1170595926	/nfs/dbraw/zinc/59/59/26/1170595926.db2.gz	FKEZRERPTBRNLY-JTQLQIEISA-N	0	0	194.234	0.097	10	30		ACEERN
C=CCC[C@@H](O)CN1NC(=O)C[C@H]1C	1473533640	1170595463	/nfs/dbraw/zinc/59/54/63/1170595463.db2.gz	KQKJSNNHZVLOJY-RKDXNWHRSA-N	0	0	198.266	0.439	10	30		ACEERN
C[C@H]1CC(=O)NN1CCOCCC#N	1473533371	1170595628	/nfs/dbraw/zinc/59/56/28/1170595628.db2.gz	HYTJBIDESZVWEA-QMMMGPOBSA-N	0	0	197.238	0.042	10	30		ACEERN
N#CCN1CC[C@@](O)(C(F)F)C1	1473485648	1170595635	/nfs/dbraw/zinc/59/56/35/1170595635.db2.gz	AIBCALBJWHLJES-ZETCQYMHSA-N	0	0	176.166	0.212	10	30		ACEERN
C#C[C@@H]1COCCN1CC1=NOCC1	1473539361	1170595696	/nfs/dbraw/zinc/59/56/96/1170595696.db2.gz	FKEZRERPTBRNLY-SNVBAGLBSA-N	0	0	194.234	0.097	10	30		ACEERN
N#CCN1CC[C@](O)(C(F)F)C1	1473485647	1170595749	/nfs/dbraw/zinc/59/57/49/1170595749.db2.gz	AIBCALBJWHLJES-SSDOTTSWSA-N	0	0	176.166	0.212	10	30		ACEERN
C=CCC[C@@H](O)CN1NC(=O)C[C@@H]1C	1473533638	1170595781	/nfs/dbraw/zinc/59/57/81/1170595781.db2.gz	KQKJSNNHZVLOJY-DTWKUNHWSA-N	0	0	198.266	0.439	10	30		ACEERN
C#C[C@H](C)N(C)CC1=NOCC1	1473431913	1170595907	/nfs/dbraw/zinc/59/59/07/1170595907.db2.gz	IMLMVKLVENLGQY-QMMMGPOBSA-N	0	0	166.224	0.716	10	30		ACEERN
C[C@]1(C#N)CCN(CC2=NOCC2)C1	1473663438	1170596732	/nfs/dbraw/zinc/59/67/32/1170596732.db2.gz	PZLYOAFNZBYYAI-SNVBAGLBSA-N	0	0	193.250	0.998	10	30		ACEERN
C[C@@H]1CC(=O)NN1CCOCCC#N	1473533370	1170596964	/nfs/dbraw/zinc/59/69/64/1170596964.db2.gz	HYTJBIDESZVWEA-MRVPVSSYSA-N	0	0	197.238	0.042	10	30		ACEERN
C=CCC[C@H](O)CN1NC(=O)C[C@H]1C	1473533637	1170597012	/nfs/dbraw/zinc/59/70/12/1170597012.db2.gz	KQKJSNNHZVLOJY-BDAKNGLRSA-N	0	0	198.266	0.439	10	30		ACEERN
C[C@@]1(C#N)CCN(CC2=NOCC2)C1	1473663429	1170597042	/nfs/dbraw/zinc/59/70/42/1170597042.db2.gz	PZLYOAFNZBYYAI-JTQLQIEISA-N	0	0	193.250	0.998	10	30		ACEERN
C#CC1(O)CN(C(C)C)C1	1473860731	1170598930	/nfs/dbraw/zinc/59/89/30/1170598930.db2.gz	CZDKMQLUDPESLG-UHFFFAOYSA-N	0	0	139.198	0.075	10	30		ACEERN
N#CCN1CCN2C[C@@H](F)C[C@H]2C1	1473859791	1170599339	/nfs/dbraw/zinc/59/93/39/1170599339.db2.gz	WQDAMKRIQXAAPS-IUCAKERBSA-N	0	0	183.230	0.238	10	30		ACEERN
C[C@@H](C#N)CNC(=O)NOC1CCC1	1478411789	1170600546	/nfs/dbraw/zinc/60/05/46/1170600546.db2.gz	DFGLXESDBKUQHU-ZETCQYMHSA-N	0	0	197.238	0.929	10	30		ACEERN
C[C@H](C#N)CNC(=O)NOC1CCC1	1478411785	1170600784	/nfs/dbraw/zinc/60/07/84/1170600784.db2.gz	DFGLXESDBKUQHU-SSDOTTSWSA-N	0	0	197.238	0.929	10	30		ACEERN
C#C[C@@H](CO)NCc1ccc(OC)o1	1474648538	1170601146	/nfs/dbraw/zinc/60/11/46/1170601146.db2.gz	GDJUUXPNPHFRMT-QMMMGPOBSA-N	0	0	195.218	0.372	10	30		ACEERN
C=C1CN(C(=O)N[C@@H](C)COCC)C1	1478484478	1170601326	/nfs/dbraw/zinc/60/13/26/1170601326.db2.gz	ZBPCIESNKMMWFC-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
CC(C)ONC(=O)NCC1(C#N)CC1	1478543835	1170601332	/nfs/dbraw/zinc/60/13/32/1170601332.db2.gz	PRIRITFOEYBLOG-UHFFFAOYSA-N	0	0	197.238	0.929	10	30		ACEERN
C#C[C@H](CO)NCc1ccc(OC)o1	1474648537	1170601354	/nfs/dbraw/zinc/60/13/54/1170601354.db2.gz	GDJUUXPNPHFRMT-MRVPVSSYSA-N	0	0	195.218	0.372	10	30		ACEERN
C#CCN(C)Cc1ccc(C)nn1	1474733743	1170601380	/nfs/dbraw/zinc/60/13/80/1170601380.db2.gz	PMJRBFLHLKDTRF-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
N#CCCNC(=O)NOC1CCC1	1478544774	1170601983	/nfs/dbraw/zinc/60/19/83/1170601983.db2.gz	QLHZVRCKEQCYIA-UHFFFAOYSA-N	0	0	183.211	0.683	10	30		ACEERN
C#CCN(C)Cc1cn(CCC)nn1	1474733845	1170602457	/nfs/dbraw/zinc/60/24/57/1170602457.db2.gz	UFKLYTXYDDMCRF-UHFFFAOYSA-N	0	0	192.266	0.753	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N(C)CCNCC#N	1481205001	1170603040	/nfs/dbraw/zinc/60/30/40/1170603040.db2.gz	OXVQOGSPAXFZMO-IUCAKERBSA-N	0	0	195.266	0.214	10	30		ACEERN
C[C@@H](CNCC#N)CNC(=O)C1CC1	1482073566	1170603271	/nfs/dbraw/zinc/60/32/71/1170603271.db2.gz	RPTCZGMOBQJQCT-QMMMGPOBSA-N	0	0	195.266	0.262	10	30		ACEERN
C=CCCC(=O)N(C)CCNCC#N	1481212818	1170603330	/nfs/dbraw/zinc/60/33/30/1170603330.db2.gz	TXAIGZSQVJQSHQ-UHFFFAOYSA-N	0	0	195.266	0.524	10	30		ACEERN
C#CCN1CC(NC(=O)[C@H](F)CC)C1	1481576239	1170603344	/nfs/dbraw/zinc/60/33/44/1170603344.db2.gz	JQKGUBLLLWDKHX-SECBINFHSA-N	0	0	198.241	0.168	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)N(C)CCNCC#N	1481204999	1170603418	/nfs/dbraw/zinc/60/34/18/1170603418.db2.gz	OXVQOGSPAXFZMO-BDAKNGLRSA-N	0	0	195.266	0.214	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)N(C)CCNCC#N	1481205002	1170603542	/nfs/dbraw/zinc/60/35/42/1170603542.db2.gz	OXVQOGSPAXFZMO-RKDXNWHRSA-N	0	0	195.266	0.214	10	30		ACEERN
C[C@H](CNCC#N)N(C)C(=O)C1CC1	1482247203	1170603607	/nfs/dbraw/zinc/60/36/07/1170603607.db2.gz	JSWCVEHTMKZUPG-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CCCC(=O)NC[C@@H](CC)NCC#N	1481786700	1170603640	/nfs/dbraw/zinc/60/36/40/1170603640.db2.gz	RANSRVZCONNRCX-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
CCCC(=O)NCCN(C)CC#N	1480837214	1170603683	/nfs/dbraw/zinc/60/36/83/1170603683.db2.gz	RUJMZQOTHUGZAV-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
CCC(=O)NC[C@H](CC)NCC#N	1481781087	1170603688	/nfs/dbraw/zinc/60/36/88/1170603688.db2.gz	SUSJVKZGZKDWSY-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
CC(C)C(=O)N(C)[C@@H](C)CNCC#N	1482259013	1170603723	/nfs/dbraw/zinc/60/37/23/1170603723.db2.gz	WCAXBYFILJSYCR-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
CC[C@H](C)C(=O)N[C@H](C)CNCC#N	1483110353	1170603730	/nfs/dbraw/zinc/60/37/30/1170603730.db2.gz	YZSLKQQRHWHRIE-DTWKUNHWSA-N	0	0	197.282	0.650	10	30		ACEERN
CC#CC[NH2+]C/C=C/CNC(C)=O	1482975765	1170603741	/nfs/dbraw/zinc/60/37/41/1170603741.db2.gz	XUWLZCPCTPYMSK-AATRIKPKSA-N	0	0	180.251	0.292	10	30		ACEERN
CC(C)C(=O)NC[C@H](C)NCC#N	1480425796	1170603764	/nfs/dbraw/zinc/60/37/64/1170603764.db2.gz	KHQOFQJQTLMSIS-QMMMGPOBSA-N	0	0	183.255	0.260	10	30		ACEERN
CC[C@@H](C)C(=O)N[C@H](C)CNCC#N	1483110356	1170604539	/nfs/dbraw/zinc/60/45/39/1170604539.db2.gz	YZSLKQQRHWHRIE-RKDXNWHRSA-N	0	0	197.282	0.650	10	30		ACEERN
CCN(CC#N)CCNC(=O)C1CC1	1480956820	1170604030	/nfs/dbraw/zinc/60/40/30/1170604030.db2.gz	BRNHKCXLDIAGRC-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CCCC(=O)NC1CN(CC#N)C1	1481542284	1170604039	/nfs/dbraw/zinc/60/40/39/1170604039.db2.gz	VMJDZDBBIPTOOU-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
CC(C)C(=O)N[C@H](C)CCNCC#N	1482809711	1170604057	/nfs/dbraw/zinc/60/40/57/1170604057.db2.gz	HLAGOBSHYASNMV-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
CC(C)C(=O)NC[C@@H](C)NCC#N	1480425782	1170604069	/nfs/dbraw/zinc/60/40/69/1170604069.db2.gz	KHQOFQJQTLMSIS-MRVPVSSYSA-N	0	0	183.255	0.260	10	30		ACEERN
CC(C)C(=O)N(C)[C@H](C)CNCC#N	1482259006	1170604082	/nfs/dbraw/zinc/60/40/82/1170604082.db2.gz	WCAXBYFILJSYCR-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
CCC(=O)NC[C@@H](CC)NCC#N	1481781085	1170604111	/nfs/dbraw/zinc/60/41/11/1170604111.db2.gz	SUSJVKZGZKDWSY-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
C[C@@H](CNCC#N)NC(=O)CC1CC1	1483204403	1170604335	/nfs/dbraw/zinc/60/43/35/1170604335.db2.gz	XJNDPCVUGCWMQT-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@H](CNCC#N)CNC(=O)C1CC1	1482073562	1170604351	/nfs/dbraw/zinc/60/43/51/1170604351.db2.gz	RPTCZGMOBQJQCT-MRVPVSSYSA-N	0	0	195.266	0.262	10	30		ACEERN
CC(C)=CC(=O)N[C@H](C)CNCC#N	1483107061	1170604499	/nfs/dbraw/zinc/60/44/99/1170604499.db2.gz	ZXXKNPOGWZALBD-SECBINFHSA-N	0	0	195.266	0.570	10	30		ACEERN
CCCCC(=O)N(C)CCNCC#N	1481207423	1170604518	/nfs/dbraw/zinc/60/45/18/1170604518.db2.gz	SABONERUVFVZGD-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
CCCC(=O)NC[C@H](CC)NCC#N	1481786703	1170604550	/nfs/dbraw/zinc/60/45/50/1170604550.db2.gz	RANSRVZCONNRCX-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
C[C@@H](CNCC#N)N(C)C(=O)C1CC1	1482247204	1170604605	/nfs/dbraw/zinc/60/46/05/1170604605.db2.gz	JSWCVEHTMKZUPG-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)N(C)CCNCC#N	1481205000	1170604606	/nfs/dbraw/zinc/60/46/06/1170604606.db2.gz	OXVQOGSPAXFZMO-DTWKUNHWSA-N	0	0	195.266	0.214	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)CCNCC#N	1482809723	1170604614	/nfs/dbraw/zinc/60/46/14/1170604614.db2.gz	HLAGOBSHYASNMV-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
C#CCN1CC(NC(=O)CCCC)C1	1481543952	1170604618	/nfs/dbraw/zinc/60/46/18/1170604618.db2.gz	WZLGTAHCZGRGRL-UHFFFAOYSA-N	0	0	194.278	0.610	10	30		ACEERN
CC[C@H](C)C(=O)NC1CN(CC#N)C1	1481543683	1170604643	/nfs/dbraw/zinc/60/46/43/1170604643.db2.gz	QILVCGWRXGSJAT-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
CC[C@@H](C)C(=O)NC1CN(CC#N)C1	1481543682	1170604647	/nfs/dbraw/zinc/60/46/47/1170604647.db2.gz	QILVCGWRXGSJAT-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CCC(=O)NCCN(CC#N)C1CC1	1481154143	1170604701	/nfs/dbraw/zinc/60/47/01/1170604701.db2.gz	JQUVLKFFYOITPZ-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CC#CC[NH2+]C/C=C\CNC(C)=O	1482975766	1170604771	/nfs/dbraw/zinc/60/47/71/1170604771.db2.gz	XUWLZCPCTPYMSK-WAYWQWQTSA-N	0	0	180.251	0.292	10	30		ACEERN
C#CCN1CC(NC(=O)[C@@H](F)CC)C1	1481576254	1170604791	/nfs/dbraw/zinc/60/47/91/1170604791.db2.gz	JQKGUBLLLWDKHX-VIFPVBQESA-N	0	0	198.241	0.168	10	30		ACEERN
C=CCOCCNC(=O)N1CC(=C)C1	1479033124	1170604942	/nfs/dbraw/zinc/60/49/42/1170604942.db2.gz	PENXVDNMIRRSFI-UHFFFAOYSA-N	0	0	196.250	0.770	10	30		ACEERN
N#CCNC/C=C\CNC(=O)C1CC1	1497510048	1170605710	/nfs/dbraw/zinc/60/57/10/1170605710.db2.gz	DHJFYFCNAXYMQP-UPHRSURJSA-N	0	0	193.250	0.182	10	30		ACEERN
CCC(=O)NC[C@H](C)NCC#N	1491377784	1170606044	/nfs/dbraw/zinc/60/60/44/1170606044.db2.gz	XAZVPPFLPAHVDI-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
CN(CC#N)CCN(C)C(=O)C1CC1	1496644169	1170606142	/nfs/dbraw/zinc/60/61/42/1170606142.db2.gz	OXWWIEKTYFXQNE-UHFFFAOYSA-N	0	0	195.266	0.310	10	30		ACEERN
CCC(=O)NC[C@H](NCC#N)C(C)C	1496512925	1170606285	/nfs/dbraw/zinc/60/62/85/1170606285.db2.gz	FDNCXCXJDZJYBD-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
CCCC(=O)NCC1(NCC#N)CC1	1483710559	1170606537	/nfs/dbraw/zinc/60/65/37/1170606537.db2.gz	HVNKNFRVNLZZOI-UHFFFAOYSA-N	0	0	195.266	0.548	10	30		ACEERN
C[C@H](CNC(=O)CC1CC1)NCC#N	1491377476	1170606570	/nfs/dbraw/zinc/60/65/70/1170606570.db2.gz	OBGJJVQAKKCKPO-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@@H](CNC(=O)CC1CC1)NCC#N	1491377490	1170606607	/nfs/dbraw/zinc/60/66/07/1170606607.db2.gz	OBGJJVQAKKCKPO-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CCN1CC(NC(=O)CCCF)C1	1494432579	1170606647	/nfs/dbraw/zinc/60/66/47/1170606647.db2.gz	UUHZTKXJTXRDSA-UHFFFAOYSA-N	0	0	198.241	0.170	10	30		ACEERN
CCC(=O)NCC[C@@H](C)NCC#N	1491967916	1170606653	/nfs/dbraw/zinc/60/66/53/1170606653.db2.gz	WLHSNCDLMMLCEP-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
N#CCNC/C=C/CNC(=O)C1CC1	1497510043	1170606691	/nfs/dbraw/zinc/60/66/91/1170606691.db2.gz	DHJFYFCNAXYMQP-OWOJBTEDSA-N	0	0	193.250	0.182	10	30		ACEERN
CCC(=O)N1CC[C@@H](CNCC#N)C1	1491778916	1170606706	/nfs/dbraw/zinc/60/67/06/1170606706.db2.gz	ZVYCWBLBHLGCBT-VIFPVBQESA-N	0	0	195.266	0.358	10	30		ACEERN
CCC(=O)N1CCC[C@H]1CNCC#N	1483917141	1170606747	/nfs/dbraw/zinc/60/67/47/1170606747.db2.gz	IDBWTBJTDKMJGT-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@@H](CNCC#N)NC(=O)C1(C)CC1	1483229945	1170606804	/nfs/dbraw/zinc/60/68/04/1170606804.db2.gz	SWFJMYLAURURLZ-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
CCC(=O)NC[C@@H](NCC#N)C(C)C	1496512924	1170606824	/nfs/dbraw/zinc/60/68/24/1170606824.db2.gz	FDNCXCXJDZJYBD-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
C#CCN1CC[C@H]1CNC(=O)CCC	1483622860	1170606858	/nfs/dbraw/zinc/60/68/58/1170606858.db2.gz	FGAFUUQHJJHZPT-JTQLQIEISA-N	0	0	194.278	0.610	10	30		ACEERN
C#CCN1CC(NC(=O)C=C(C)C)C1	1494336100	1170606921	/nfs/dbraw/zinc/60/69/21/1170606921.db2.gz	ODUFMCGPPNXPFN-UHFFFAOYSA-N	0	0	192.262	0.386	10	30		ACEERN
CCC(=O)N1CC[C@H](CNCC#N)C1	1491778913	1170607089	/nfs/dbraw/zinc/60/70/89/1170607089.db2.gz	ZVYCWBLBHLGCBT-SECBINFHSA-N	0	0	195.266	0.358	10	30		ACEERN
CCC(=O)NCC1(NCC#N)CC1	1483705663	1170607170	/nfs/dbraw/zinc/60/71/70/1170607170.db2.gz	DDFUHUPNLMHFQT-UHFFFAOYSA-N	0	0	181.239	0.158	10	30		ACEERN
C=CCN1CC[C@H]1CNC(=O)CC	1483624619	1170607336	/nfs/dbraw/zinc/60/73/36/1170607336.db2.gz	MWIAGHWLABTRRV-VIFPVBQESA-N	0	0	182.267	0.773	10	30		ACEERN
CCC(=O)NC[C@@H](C)NCC#N	1491377783	1170607472	/nfs/dbraw/zinc/60/74/72/1170607472.db2.gz	XAZVPPFLPAHVDI-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
C/C=C(\C)C(=O)NCCN(C)CC#N	1492222912	1170607498	/nfs/dbraw/zinc/60/74/98/1170607498.db2.gz	SUEMYRPJXJGAMU-RUDMXATFSA-N	0	0	195.266	0.524	10	30		ACEERN
CC(=O)N1CCC(C)(NCC#N)CC1	1484910838	1170607508	/nfs/dbraw/zinc/60/75/08/1170607508.db2.gz	DCJMPUSYVSTYNM-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
C=CC[N@@H+](C)CCNC(=O)CC	1492176760	1170607611	/nfs/dbraw/zinc/60/76/11/1170607611.db2.gz	LBFHXKRLRNUECI-UHFFFAOYSA-N	0	0	170.256	0.630	10	30		ACEERN
CCCN(CC#N)CCNC(=O)CC	1493270066	1170607672	/nfs/dbraw/zinc/60/76/72/1170607672.db2.gz	PXHHHBGCIHKKCP-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
C=CCN1CC[C@@H]1CNC(=O)CC	1483624616	1170607742	/nfs/dbraw/zinc/60/77/42/1170607742.db2.gz	MWIAGHWLABTRRV-SECBINFHSA-N	0	0	182.267	0.773	10	30		ACEERN
C/C=C(/C)C(=O)NCCN(C)CC#N	1492222926	1170607929	/nfs/dbraw/zinc/60/79/29/1170607929.db2.gz	SUEMYRPJXJGAMU-WTKPLQERSA-N	0	0	195.266	0.524	10	30		ACEERN
C#CCN1CC[C@@H]1CNC(=O)CCC	1483622866	1170607964	/nfs/dbraw/zinc/60/79/64/1170607964.db2.gz	FGAFUUQHJJHZPT-SNVBAGLBSA-N	0	0	194.278	0.610	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H]1C[C@H]1OC	1514596182	1170608791	/nfs/dbraw/zinc/60/87/91/1170608791.db2.gz	RPVITMNSNZDGLA-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
CC#CCN1CC[C@H]1CNC(=O)CC	1498907452	1170608713	/nfs/dbraw/zinc/60/87/13/1170608713.db2.gz	PQOCURRFJJNBTN-JTQLQIEISA-N	0	0	194.278	0.610	10	30		ACEERN
CC(=O)N1CC[C@@](C)(CNCC#N)C1	1500303310	1170609313	/nfs/dbraw/zinc/60/93/13/1170609313.db2.gz	ZVYYMGGTVNWMRP-JTQLQIEISA-N	0	0	195.266	0.358	10	30		ACEERN
C=CCCC(=O)NC1CN(C(C)=O)C1	1498125580	1170609334	/nfs/dbraw/zinc/60/93/34/1170609334.db2.gz	IAESBZPLONKWCK-UHFFFAOYSA-N	0	0	196.250	0.300	10	30		ACEERN
CC(=O)NCC[C@@H](NCC#N)C(C)C	1506978899	1170609613	/nfs/dbraw/zinc/60/96/13/1170609613.db2.gz	GXYOOPBLEKEVLE-SNVBAGLBSA-N	0	0	197.282	0.650	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)C1(C)CC1	1497820648	1170609683	/nfs/dbraw/zinc/60/96/83/1170609683.db2.gz	SWFJMYLAURURLZ-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
CC(=O)N1CC[C@](C)(CNCC#N)C1	1500303321	1170609690	/nfs/dbraw/zinc/60/96/90/1170609690.db2.gz	ZVYYMGGTVNWMRP-SNVBAGLBSA-N	0	0	195.266	0.358	10	30		ACEERN
CC#CCN1CC[C@@H]1CNC(=O)CC	1498907453	1170609742	/nfs/dbraw/zinc/60/97/42/1170609742.db2.gz	PQOCURRFJJNBTN-SNVBAGLBSA-N	0	0	194.278	0.610	10	30		ACEERN
COCC#CC(=O)N1CCCSC1	1514643813	1170610023	/nfs/dbraw/zinc/61/00/23/1170610023.db2.gz	CGKNERRRFHUEOW-UHFFFAOYSA-N	0	0	199.275	0.559	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H]1C[C@H]1OC	1514596189	1170610124	/nfs/dbraw/zinc/61/01/24/1170610124.db2.gz	RPVITMNSNZDGLA-IWSPIJDZSA-N	0	0	182.219	0.976	10	30		ACEERN
CCC(=O)N[C@H](C)CNCC#N	1497773382	1170610294	/nfs/dbraw/zinc/61/02/94/1170610294.db2.gz	BQJIORQJKLJBSD-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)CC1CC1	1497775033	1170610353	/nfs/dbraw/zinc/61/03/53/1170610353.db2.gz	XJNDPCVUGCWMQT-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)C(C)(C)C	1497970741	1170610442	/nfs/dbraw/zinc/61/04/42/1170610442.db2.gz	YIQHWWDPCIIQQT-MRVPVSSYSA-N	0	0	197.282	0.650	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncnn1CC	1515622847	1170611240	/nfs/dbraw/zinc/61/12/40/1170611240.db2.gz	DSFJIMGPZKXAOJ-QMMMGPOBSA-N	0	0	196.254	0.069	10	30		ACEERN
COCCCCNC(=O)[C@@H]1C[C@@H]1C#N	1515599994	1170613047	/nfs/dbraw/zinc/61/30/47/1170613047.db2.gz	RBUJWVYCXPNKSS-RKDXNWHRSA-N	0	0	196.250	0.689	10	30		ACEERN
C=CC[C@H](CO)N=c1nc[nH]n1CC	1515622842	1170613154	/nfs/dbraw/zinc/61/31/54/1170613154.db2.gz	DSFJIMGPZKXAOJ-MRVPVSSYSA-N	0	0	196.254	0.069	10	30		ACEERN
C#Cc1ccc(N(C)[C@@H](C)CO)nc1	1515736847	1170614732	/nfs/dbraw/zinc/61/47/32/1170614732.db2.gz	CTUAPQWETNYCLH-VIFPVBQESA-N	0	0	190.246	0.880	10	30		ACEERN
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)C#N	1517615783	1170615677	/nfs/dbraw/zinc/61/56/77/1170615677.db2.gz	MFIBRPGWILPAIO-IUCAKERBSA-N	0	0	194.234	0.907	10	30		ACEERN
COCC1(NC(=O)[C@@H]2C[C@@H]2C#N)CC1	1517144754	1170615819	/nfs/dbraw/zinc/61/58/19/1170615819.db2.gz	RRYKBLMAUPWVGP-HTQZYQBOSA-N	0	0	194.234	0.441	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1517582023	1170616374	/nfs/dbraw/zinc/61/63/74/1170616374.db2.gz	HTFLFRJOQFALKE-XLPZGREQSA-N	0	0	164.208	0.837	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1517582001	1170616600	/nfs/dbraw/zinc/61/66/00/1170616600.db2.gz	HTFLFRJOQFALKE-BWZBUEFSSA-N	0	0	164.208	0.837	10	30		ACEERN
CN(C#N)C(=O)[C@@H]1C[C@@H]1C#N	1517617686	1170617166	/nfs/dbraw/zinc/61/71/66/1170617166.db2.gz	VTBPKMJYFWIXSK-PHDIDXHHSA-N	0	0	149.153	0.086	10	30		ACEERN
C=C(CC(C)C)C(=O)N(C)CC(N)=O	1518910226	1170617841	/nfs/dbraw/zinc/61/78/41/1170617841.db2.gz	AZUVEEWTKRMNFA-UHFFFAOYSA-N	0	0	198.266	0.532	10	30		ACEERN
C=C(CC)C(=O)NC(C)(C)C(N)=O	1518994890	1170619163	/nfs/dbraw/zinc/61/91/63/1170619163.db2.gz	BSVVEXLGAPIRDH-UHFFFAOYSA-N	0	0	184.239	0.333	10	30		ACEERN
C=C(CC)C(=O)Nc1cn[nH]n1	1519971690	1170619927	/nfs/dbraw/zinc/61/99/27/1170619927.db2.gz	HWRYZJUDSXCTQY-UHFFFAOYSA-N	0	0	166.184	0.709	10	30		ACEERN
C=C(CC)C(=O)N[C@@H]1CCOC1	1519824942	1170620653	/nfs/dbraw/zinc/62/06/53/1170620653.db2.gz	GJEQQZFUIFXWGD-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
CCC#CCOC(=O)[C@@H]1C[C@H]1OC	1519991173	1170621298	/nfs/dbraw/zinc/62/12/98/1170621298.db2.gz	YWBWPGCVQQEQRB-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C=C(CC)C(=O)N1CCOCN1	1520694512	1170622086	/nfs/dbraw/zinc/62/20/86/1170622086.db2.gz	DTQLEDYJPBHBCY-UHFFFAOYSA-N	0	0	170.212	0.274	10	30		ACEERN
CCOCCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1520597930	1170622231	/nfs/dbraw/zinc/62/22/31/1170622231.db2.gz	NZKDZHKBIJWLNE-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C#CCO[C@H](C)C(=O)N(CC)OC	1520701079	1170622370	/nfs/dbraw/zinc/62/23/70/1170622370.db2.gz	DOBRCMFDXXXWJH-MRVPVSSYSA-N	0	0	185.223	0.435	10	30		ACEERN
C=C[C@H](O)C(=O)NCc1nocc1C	1520578450	1170622666	/nfs/dbraw/zinc/62/26/66/1170622666.db2.gz	NNDPURQBNBLTKV-QMMMGPOBSA-N	0	0	196.206	0.146	10	30		ACEERN
C=C(CC)C(=O)N[C@@H]1COCCC1=O	1520359241	1170622879	/nfs/dbraw/zinc/62/28/79/1170622879.db2.gz	LIBGIBUJAQJZSA-MRVPVSSYSA-N	0	0	197.234	0.427	10	30		ACEERN
CC#CC(=O)NC1(c2ncon2)CC1	1520782890	1170623378	/nfs/dbraw/zinc/62/33/78/1170623378.db2.gz	AMYUZDWZLHSBIF-UHFFFAOYSA-N	0	0	191.190	0.198	10	30		ACEERN
C=C(CC)C(=O)N1CCOC1	1520220784	1170623427	/nfs/dbraw/zinc/62/34/27/1170623427.db2.gz	WVBAHGRYLNPZJE-UHFFFAOYSA-N	0	0	155.197	0.769	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1COCCC1=O	1520359242	1170623547	/nfs/dbraw/zinc/62/35/47/1170623547.db2.gz	LIBGIBUJAQJZSA-QMMMGPOBSA-N	0	0	197.234	0.427	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N(CC)OC	1520701080	1170623587	/nfs/dbraw/zinc/62/35/87/1170623587.db2.gz	DOBRCMFDXXXWJH-QMMMGPOBSA-N	0	0	185.223	0.435	10	30		ACEERN
C=C[C@@H](O)C(=O)NCc1nocc1C	1520578435	1170623597	/nfs/dbraw/zinc/62/35/97/1170623597.db2.gz	NNDPURQBNBLTKV-MRVPVSSYSA-N	0	0	196.206	0.146	10	30		ACEERN
C=C(CC)C(=O)Nn1ccnn1	1520219807	1170623698	/nfs/dbraw/zinc/62/36/98/1170623698.db2.gz	DPRXRCOENCTUEE-UHFFFAOYSA-N	0	0	166.184	0.314	10	30		ACEERN
C=C(CC(C)C)C(=O)Nc1nn[nH]n1	1521009568	1170624789	/nfs/dbraw/zinc/62/47/89/1170624789.db2.gz	IDLSIVGJXXOAMS-UHFFFAOYSA-N	0	0	195.226	0.741	10	30		ACEERN
C#CCCNC(=O)C[C@H]1COC(=O)C1	1521568988	1170626762	/nfs/dbraw/zinc/62/67/62/1170626762.db2.gz	QGAVFDIMWVUWAV-MRVPVSSYSA-N	0	0	195.218	0.079	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCOCC1	1521861280	1170626769	/nfs/dbraw/zinc/62/67/69/1170626769.db2.gz	FUWOYVWXVKPFLO-HTQZYQBOSA-N	0	0	180.207	0.005	10	30		ACEERN
CO[C@H](C)CCNC(=O)[C@@H]1C[C@@H]1C#N	1521961693	1170626782	/nfs/dbraw/zinc/62/67/82/1170626782.db2.gz	WVAHGBULKQRZTG-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCCNC(=O)C[C@@H]1COC(=O)C1	1521568994	1170627049	/nfs/dbraw/zinc/62/70/49/1170627049.db2.gz	QGAVFDIMWVUWAV-QMMMGPOBSA-N	0	0	195.218	0.079	10	30		ACEERN
CO[C@@H](C)CCNC(=O)[C@@H]1C[C@@H]1C#N	1521961687	1170627400	/nfs/dbraw/zinc/62/74/00/1170627400.db2.gz	WVAHGBULKQRZTG-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1521567432	1170628062	/nfs/dbraw/zinc/62/80/62/1170628062.db2.gz	IKVLLBQZWKVCRQ-BBBLOLIVSA-N	0	0	193.246	0.693	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1CCCNC1=O	1521638521	1170628078	/nfs/dbraw/zinc/62/80/78/1170628078.db2.gz	GEUDBUSABBYEHR-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
CC(C)CNC(=O)[C@@H]1C[C@@H]1C#N	1522237589	1170629277	/nfs/dbraw/zinc/62/92/77/1170629277.db2.gz	FQGZZSZXTOWAPM-HTQZYQBOSA-N	0	0	166.224	0.918	10	30		ACEERN
N#CCCCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1522380290	1170629285	/nfs/dbraw/zinc/62/92/85/1170629285.db2.gz	AJFXJYKBRVDTSK-RNFRBKRXSA-N	0	0	197.194	0.072	10	30		ACEERN
CCC[C@H](OC)C(=O)N[C@@H](C)C#N	1522836030	1170629465	/nfs/dbraw/zinc/62/94/65/1170629465.db2.gz	PWYALYVGJFZSIG-YUMQZZPRSA-N	0	0	184.239	0.830	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCCCC#N	1522382485	1170629737	/nfs/dbraw/zinc/62/97/37/1170629737.db2.gz	WKCFJMQJYBIVMA-VIFPVBQESA-N	0	0	194.234	0.445	10	30		ACEERN
CCC[C@@H](OC)C(=O)N[C@@H](C)C#N	1522836029	1170630053	/nfs/dbraw/zinc/63/00/53/1170630053.db2.gz	PWYALYVGJFZSIG-JGVFFNPUSA-N	0	0	184.239	0.830	10	30		ACEERN
CN(C#N)C(=O)c1ccc(C#N)n1C	1523361862	1170630296	/nfs/dbraw/zinc/63/02/96/1170630296.db2.gz	VLASOMAMVAMAHM-UHFFFAOYSA-N	0	0	188.190	0.450	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCCCC#N	1522382484	1170630404	/nfs/dbraw/zinc/63/04/04/1170630404.db2.gz	WKCFJMQJYBIVMA-SECBINFHSA-N	0	0	194.234	0.445	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@@H]1C[C@@H]1C#N	1523626377	1170630816	/nfs/dbraw/zinc/63/08/16/1170630816.db2.gz	PCZBPNNIBBXVQW-IWSPIJDZSA-N	0	0	194.234	0.463	10	30		ACEERN
C=C[C@@H](COC)NC(=O)[C@@H]1C[C@@H]1C#N	1523626358	1170630867	/nfs/dbraw/zinc/63/08/67/1170630867.db2.gz	PCZBPNNIBBXVQW-HRDYMLBCSA-N	0	0	194.234	0.463	10	30		ACEERN
C=CCN(C)C(=O)c1cccnn1	1523439229	1170631099	/nfs/dbraw/zinc/63/10/99/1170631099.db2.gz	PHHIKIYVBMDCQZ-UHFFFAOYSA-N	0	0	177.207	0.735	10	30		ACEERN
C=CCN(C)C(=O)c1nn(C)cc1C	1523791661	1170631151	/nfs/dbraw/zinc/63/11/51/1170631151.db2.gz	AZYUODKICUXHGQ-UHFFFAOYSA-N	0	0	193.250	0.987	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1nncs1	1523631950	1170631235	/nfs/dbraw/zinc/63/12/35/1170631235.db2.gz	WNWRCNYUHHHUPP-RFZPGFLSSA-N	0	0	194.219	0.636	10	30		ACEERN
C=CCOCC(=O)N[C@H](C=C)COC	1523625851	1170631429	/nfs/dbraw/zinc/63/14/29/1170631429.db2.gz	KBYXWIWVPNSFBK-SECBINFHSA-N	0	0	199.250	0.506	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C=C)COC	1523625852	1170631717	/nfs/dbraw/zinc/63/17/17/1170631717.db2.gz	KBYXWIWVPNSFBK-VIFPVBQESA-N	0	0	199.250	0.506	10	30		ACEERN
CN(C#N)C(=O)c1ccc(C#N)cn1	1523735801	1170632158	/nfs/dbraw/zinc/63/21/58/1170632158.db2.gz	INOFMXHDYGIJQA-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
C=CCN(C)C(=O)c1c(C)cnn1C	1523792608	1170632396	/nfs/dbraw/zinc/63/23/96/1170632396.db2.gz	OQUJCCBLGKFXGY-UHFFFAOYSA-N	0	0	193.250	0.987	10	30		ACEERN
CN(C#N)C(=O)CC1(C#N)CC1	1523736678	1170632563	/nfs/dbraw/zinc/63/25/63/1170632563.db2.gz	ZOTHBQCDYSDLCP-UHFFFAOYSA-N	0	0	163.180	0.620	10	30		ACEERN
CN(C#N)C(=O)c1coc(C#N)c1	1523745451	1170632694	/nfs/dbraw/zinc/63/26/94/1170632694.db2.gz	YBOROZFCZGVERD-UHFFFAOYSA-N	0	0	175.147	0.704	10	30		ACEERN
C=CCCC(=O)N[C@@H](CC)C(=O)NC	1525601137	1170632927	/nfs/dbraw/zinc/63/29/27/1170632927.db2.gz	QXWHYCRUTOCYEG-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
Cn1cncc1C(=O)OC(C)(C)C#N	1524955884	1170633392	/nfs/dbraw/zinc/63/33/92/1170633392.db2.gz	BSNDTTAICBRIPU-UHFFFAOYSA-N	0	0	193.206	0.879	10	30		ACEERN
C=CCCC(=O)N[C@H](C)CC(=O)NC	1525930115	1170633453	/nfs/dbraw/zinc/63/34/53/1170633453.db2.gz	VHLUKZVOSLSPFI-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)C1CC1	1525975266	1170633463	/nfs/dbraw/zinc/63/34/63/1170633463.db2.gz	QOQXMLPHZSCJEA-BDAKNGLRSA-N	0	0	181.235	0.856	10	30		ACEERN
C=C[C@H](CC)OC(=O)[C@@H]1COC(=O)N1	1524761274	1170633494	/nfs/dbraw/zinc/63/34/94/1170633494.db2.gz	DPCAVTIBLBXECL-RQJHMYQMSA-N	0	0	199.206	0.603	10	30		ACEERN
C=C[C@@H](CC)OC(=O)[C@@H]1COC(=O)N1	1524761273	1170633504	/nfs/dbraw/zinc/63/35/04/1170633504.db2.gz	DPCAVTIBLBXECL-BQBZGAKWSA-N	0	0	199.206	0.603	10	30		ACEERN
C=C[C@H](OC(=O)C(C)C)C(=O)OC	1525977872	1170633661	/nfs/dbraw/zinc/63/36/61/1170633661.db2.gz	ONHYTBUKBTZBIS-ZETCQYMHSA-N	0	0	186.207	0.913	10	30		ACEERN
C=C[C@@H](OC(=O)C(C)C)C(=O)OC	1525977866	1170634518	/nfs/dbraw/zinc/63/45/18/1170634518.db2.gz	ONHYTBUKBTZBIS-SSDOTTSWSA-N	0	0	186.207	0.913	10	30		ACEERN
C#Cc1cccc(CNC(=O)CO)c1	1525410437	1170634671	/nfs/dbraw/zinc/63/46/71/1170634671.db2.gz	HXVJFLHFCLQEHE-UHFFFAOYSA-N	0	0	189.214	0.276	10	30		ACEERN
C#CCN(C(=O)CO)c1nccs1	1524730886	1170634783	/nfs/dbraw/zinc/63/47/83/1170634783.db2.gz	PCHCISDITAWWCB-UHFFFAOYSA-N	0	0	196.231	0.102	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)CC(=O)NC	1525930116	1170634801	/nfs/dbraw/zinc/63/48/01/1170634801.db2.gz	VHLUKZVOSLSPFI-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCCC(=O)N[C@H](CC)C(=O)NC	1525601136	1170634838	/nfs/dbraw/zinc/63/48/38/1170634838.db2.gz	QXWHYCRUTOCYEG-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=C(C)CCNC(=O)c1ncn(C)n1	1526310300	1170635106	/nfs/dbraw/zinc/63/51/06/1170635106.db2.gz	MLNGYABFOUPZMH-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)[C@@H]2C[C@@H]2C#N)CO1	1527465598	1170635254	/nfs/dbraw/zinc/63/52/54/1170635254.db2.gz	OGGOONDWJKYYGN-FNCVBFRFSA-N	0	0	194.234	0.440	10	30		ACEERN
Cn1nccc1NC(=O)[C@@H]1C[C@@H]1C#N	1527182437	1170635482	/nfs/dbraw/zinc/63/54/82/1170635482.db2.gz	PDFOHPKYRRCCBN-RNFRBKRXSA-N	0	0	190.206	0.518	10	30		ACEERN
C=CCOCC(=O)NC[C@@H]1CCOC1	1526668335	1170635714	/nfs/dbraw/zinc/63/57/14/1170635714.db2.gz	YJEMQRUMHPDNLN-VIFPVBQESA-N	0	0	199.250	0.342	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C#N)CO1	1527465600	1170636008	/nfs/dbraw/zinc/63/60/08/1170636008.db2.gz	OGGOONDWJKYYGN-LURQLKTLSA-N	0	0	194.234	0.440	10	30		ACEERN
C[C@@H](CF)NC(=O)[C@@H]1C[C@@H]1C#N	1527036303	1170636436	/nfs/dbraw/zinc/63/64/36/1170636436.db2.gz	JLJKRHXFXSTKQY-RRKCRQDMSA-N	0	0	170.187	0.620	10	30		ACEERN
C[C@H]1C[C@@H](NC(=O)[C@@H]2C[C@@H]2C#N)CO1	1527465599	1170636691	/nfs/dbraw/zinc/63/66/91/1170636691.db2.gz	OGGOONDWJKYYGN-JQCXWYLXSA-N	0	0	194.234	0.440	10	30		ACEERN
C[C@H]1C[C@H](NC(=O)[C@@H]2C[C@@H]2C#N)CO1	1527465601	1170636861	/nfs/dbraw/zinc/63/68/61/1170636861.db2.gz	OGGOONDWJKYYGN-UYXSQOIJSA-N	0	0	194.234	0.440	10	30		ACEERN
C=CCOCC(=O)NC(CF)CF	1526616615	1170636986	/nfs/dbraw/zinc/63/69/86/1170636986.db2.gz	BHLKRBKWNDXART-UHFFFAOYSA-N	0	0	193.193	0.613	10	30		ACEERN
COCC(C)(C)NC(=O)[C@@H]1C[C@@H]1C#N	1527166016	1170636934	/nfs/dbraw/zinc/63/69/34/1170636934.db2.gz	FEOKIUHFLMHKIS-HTQZYQBOSA-N	0	0	196.250	0.687	10	30		ACEERN
C=CCOCC(=O)NC[C@H]1CCOC1	1526668326	1170637047	/nfs/dbraw/zinc/63/70/47/1170637047.db2.gz	YJEMQRUMHPDNLN-SECBINFHSA-N	0	0	199.250	0.342	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1C[C@@H]1F	1528457864	1170637635	/nfs/dbraw/zinc/63/76/35/1170637635.db2.gz	DYZDPTZVBVKDOC-YUMQZZPRSA-N	0	0	169.199	0.826	10	30		ACEERN
C=C(CC)C(=O)NCc1cn[nH]n1	1527943106	1170637925	/nfs/dbraw/zinc/63/79/25/1170637925.db2.gz	JZMPCFODJLWNAF-UHFFFAOYSA-N	0	0	180.211	0.387	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1C[C@H]1F	1528457862	1170637979	/nfs/dbraw/zinc/63/79/79/1170637979.db2.gz	DYZDPTZVBVKDOC-JGVFFNPUSA-N	0	0	169.199	0.826	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC([C@H](C)O)C1	1528705484	1170638213	/nfs/dbraw/zinc/63/82/13/1170638213.db2.gz	MSSGQQQGMUEBKK-YUMQZZPRSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H](O)C1CN(C(=O)[C@H](C)CC#N)C1	1528705481	1170638245	/nfs/dbraw/zinc/63/82/45/1170638245.db2.gz	MSSGQQQGMUEBKK-SFYZADRCSA-N	0	0	196.250	0.375	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1C[C@@H]1F	1528457863	1170638896	/nfs/dbraw/zinc/63/88/96/1170638896.db2.gz	DYZDPTZVBVKDOC-SFYZADRCSA-N	0	0	169.199	0.826	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1C[C@H]1F	1528457861	1170638939	/nfs/dbraw/zinc/63/89/39/1170638939.db2.gz	DYZDPTZVBVKDOC-HTQZYQBOSA-N	0	0	169.199	0.826	10	30		ACEERN
C=C(CC)C(=O)N1CC(C)(C(N)=O)C1	1528510525	1170639041	/nfs/dbraw/zinc/63/90/41/1170639041.db2.gz	WJHRQPYRWXSRSE-UHFFFAOYSA-N	0	0	196.250	0.286	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1C[C@@](C)(O)C1	1528502215	1170639067	/nfs/dbraw/zinc/63/90/67/1170639067.db2.gz	OVTSHLISLYDEDE-WAAGHKOSSA-N	0	0	183.251	0.982	10	30		ACEERN
C=C(CC)C(=O)N1C[C@@H](O)C2(CC2)C1	1528121154	1170639070	/nfs/dbraw/zinc/63/90/70/1170639070.db2.gz	APVVCJCRQFUFFK-SECBINFHSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C(CC)C(=O)N1C[C@H](O)C2(CC2)C1	1528121155	1170639118	/nfs/dbraw/zinc/63/91/18/1170639118.db2.gz	APVVCJCRQFUFFK-VIFPVBQESA-N	0	0	195.262	0.936	10	30		ACEERN
C=CCOCC(=O)Nc1ccnnc1	1528449787	1170639243	/nfs/dbraw/zinc/63/92/43/1170639243.db2.gz	MRWXPFMGROXRNX-UHFFFAOYSA-N	0	0	193.206	0.618	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCCF	1530938955	1170639916	/nfs/dbraw/zinc/63/99/16/1170639916.db2.gz	WEPWHBGOKYSUBA-ZETCQYMHSA-N	0	0	173.187	0.110	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCCF	1530938909	1170640150	/nfs/dbraw/zinc/64/01/50/1170640150.db2.gz	WEPWHBGOKYSUBA-SSDOTTSWSA-N	0	0	173.187	0.110	10	30		ACEERN
CC#CC(=O)N[C@@H](C)/C=C\C(=O)OC	1529280360	1170640163	/nfs/dbraw/zinc/64/01/63/1170640163.db2.gz	IRKUMRPWZPRGLE-UAPHAKCISA-N	0	0	195.218	0.244	10	30		ACEERN
Cc1cc(OC(=O)CO)ccc1C#N	1531317050	1170640296	/nfs/dbraw/zinc/64/02/96/1170640296.db2.gz	PANOUINASZPTLR-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cnccn1	1531810360	1170640335	/nfs/dbraw/zinc/64/03/35/1170640335.db2.gz	GTHGQFRZLSGOPN-RNFRBKRXSA-N	0	0	188.190	0.575	10	30		ACEERN
COCC[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1529343170	1170640400	/nfs/dbraw/zinc/64/04/00/1170640400.db2.gz	BATOJDIXECIRRY-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1C#N	1530063750	1170640433	/nfs/dbraw/zinc/64/04/33/1170640433.db2.gz	XRZWIFBQSCPJLF-RKDXNWHRSA-N	0	0	187.202	0.131	10	30		ACEERN
N#Cc1ccc(CNC(=O)CO)s1	1529404957	1170640462	/nfs/dbraw/zinc/64/04/62/1170640462.db2.gz	RHNZGQRVSGBECZ-UHFFFAOYSA-N	0	0	196.231	0.228	10	30		ACEERN
COCC[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1529343169	1170640480	/nfs/dbraw/zinc/64/04/80/1170640480.db2.gz	BATOJDIXECIRRY-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
C=C(CC)C(=O)N1CC=C[C@H]1CO	1528847744	1170640538	/nfs/dbraw/zinc/64/05/38/1170640538.db2.gz	MQZXUTHUCNDAFG-VIFPVBQESA-N	0	0	181.235	0.712	10	30		ACEERN
CC[C@@H](COC)NC(=O)[C@@H]1C[C@@H]1C#N	1532457066	1170640547	/nfs/dbraw/zinc/64/05/47/1170640547.db2.gz	YOMFXFWRLSROHL-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
CC#CC(=O)N[C@H](C)/C=C\C(=O)OC	1529280359	1170640593	/nfs/dbraw/zinc/64/05/93/1170640593.db2.gz	IRKUMRPWZPRGLE-NFXKFNAJSA-N	0	0	195.218	0.244	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@@H]1C#N	1532346475	1170640630	/nfs/dbraw/zinc/64/06/30/1170640630.db2.gz	DHSIOVWAQPZDCK-NXEZZACHSA-N	0	0	186.214	0.241	10	30		ACEERN
CC(C)(CC#N)COS(C)(=O)=O	1529596393	1170640668	/nfs/dbraw/zinc/64/06/68/1170640668.db2.gz	ZKTBVOHPIXNMFE-UHFFFAOYSA-N	0	0	191.252	0.902	10	30		ACEERN
CC#CC(=O)N[C@@H](C)/C=C/C(=O)OC	1529280257	1170640733	/nfs/dbraw/zinc/64/07/33/1170640733.db2.gz	IRKUMRPWZPRGLE-CZEYKFRCSA-N	0	0	195.218	0.244	10	30		ACEERN
CC#CC(=O)N[C@H](C)/C=C/C(=O)OC	1529280358	1170640954	/nfs/dbraw/zinc/64/09/54/1170640954.db2.gz	IRKUMRPWZPRGLE-HYDMIIDASA-N	0	0	195.218	0.244	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1530812459	1170641162	/nfs/dbraw/zinc/64/11/62/1170641162.db2.gz	ICDKDIHBAAGBRP-WCTZXXKLSA-N	0	0	164.208	0.671	10	30		ACEERN
C#C[C@@H](NC(=O)CO)c1ccccc1	1529736757	1170641228	/nfs/dbraw/zinc/64/12/28/1170641228.db2.gz	DICRZNABKRQVSK-SNVBAGLBSA-N	0	0	189.214	0.469	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H]1CCSC1	1531547140	1170641306	/nfs/dbraw/zinc/64/13/06/1170641306.db2.gz	GBEGSJHZINTSRQ-BWZBUEFSSA-N	0	0	196.275	0.768	10	30		ACEERN
C#C[C@H](NC(=O)CO)c1ccccc1	1529736756	1170641429	/nfs/dbraw/zinc/64/14/29/1170641429.db2.gz	DICRZNABKRQVSK-JTQLQIEISA-N	0	0	189.214	0.469	10	30		ACEERN
C=C(CC)C(=O)N1CC=C[C@@H]1CO	1528847733	1170641438	/nfs/dbraw/zinc/64/14/38/1170641438.db2.gz	MQZXUTHUCNDAFG-SECBINFHSA-N	0	0	181.235	0.712	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC[C@@H](CF)C1	1533560172	1170641466	/nfs/dbraw/zinc/64/14/66/1170641466.db2.gz	HJABBYKGJACXHN-DJLDLDEBSA-N	0	0	196.225	0.964	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC[C@H](CF)C1	1533560173	1170641615	/nfs/dbraw/zinc/64/16/15/1170641615.db2.gz	HJABBYKGJACXHN-IWSPIJDZSA-N	0	0	196.225	0.964	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1CCSC1	1531547145	1170641624	/nfs/dbraw/zinc/64/16/24/1170641624.db2.gz	GBEGSJHZINTSRQ-GJMOJQLCSA-N	0	0	196.275	0.768	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@H]1C=C	1531109754	1170641738	/nfs/dbraw/zinc/64/17/38/1170641738.db2.gz	NGRCGZLBHWCTHA-ZJUUUORDSA-N	0	0	193.246	0.717	10	30		ACEERN
CCC[C@@H](OC)C(=O)NC1(C#N)CC1	1534500270	1170642291	/nfs/dbraw/zinc/64/22/91/1170642291.db2.gz	NVRLZJQEAHBTBF-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cccnn1	1533711633	1170642332	/nfs/dbraw/zinc/64/23/32/1170642332.db2.gz	HWZZFHWLXWJRJU-SSDOTTSWSA-N	0	0	177.207	0.781	10	30		ACEERN
CCO[C@H](CC)C(=O)NC1(C#N)CC1	1536453022	1170642351	/nfs/dbraw/zinc/64/23/51/1170642351.db2.gz	BMPOIVLANJKQMC-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
CO[C@@H](C)[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1534624217	1170642393	/nfs/dbraw/zinc/64/23/93/1170642393.db2.gz	DCYPOBLBKGXOEP-BZNPZCIMSA-N	0	0	196.250	0.686	10	30		ACEERN
CN(C#N)C(=O)c1ccc(C#N)nc1	1537751653	1170642436	/nfs/dbraw/zinc/64/24/36/1170642436.db2.gz	HSKRWIOOYWIYHV-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ncccc1F	1535455281	1170642442	/nfs/dbraw/zinc/64/24/42/1170642442.db2.gz	JTNANTRMHLFUBU-SSDOTTSWSA-N	0	0	192.193	0.972	10	30		ACEERN
CCO[C@@H](CC)C(=O)NC1(C#N)CC1	1536453023	1170642517	/nfs/dbraw/zinc/64/25/17/1170642517.db2.gz	BMPOIVLANJKQMC-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CC(=O)N(CC#N)c1ccccn1	1537821510	1170642553	/nfs/dbraw/zinc/64/25/53/1170642553.db2.gz	VSDWGWDZPNNQDK-UHFFFAOYSA-N	0	0	175.191	0.958	10	30		ACEERN
C#Cc1cccc(N(C)C(=O)CO)c1	1537367231	1170642617	/nfs/dbraw/zinc/64/26/17/1170642617.db2.gz	SSAQTCKRHFDYKM-UHFFFAOYSA-N	0	0	189.214	0.623	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1C[C@@H]1C#N	1535483124	1170642660	/nfs/dbraw/zinc/64/26/60/1170642660.db2.gz	CWGLFYABPRWMMK-IWSPIJDZSA-N	0	0	176.219	0.674	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H](C)C(N)=O	1536878484	1170642678	/nfs/dbraw/zinc/64/26/78/1170642678.db2.gz	AZUCCYQMBKGJCB-LURJTMIESA-N	0	0	184.239	0.189	10	30		ACEERN
C#CCOCCNC(=O)[C@@H]1CC12CC2	1536686761	1170642705	/nfs/dbraw/zinc/64/27/05/1170642705.db2.gz	KUBPNERUIONKKD-VIFPVBQESA-N	0	0	193.246	0.553	10	30		ACEERN
N#CCc1cccc(NC(=O)CO)n1	1536674947	1170642739	/nfs/dbraw/zinc/64/27/39/1170642739.db2.gz	DKXQUPLAUDFXOY-UHFFFAOYSA-N	0	0	191.190	0.078	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ncccc1F	1535455283	1170642774	/nfs/dbraw/zinc/64/27/74/1170642774.db2.gz	JTNANTRMHLFUBU-ZETCQYMHSA-N	0	0	192.193	0.972	10	30		ACEERN
CCC[C@H](OC)C(=O)NC1(C#N)CC1	1534500276	1170642861	/nfs/dbraw/zinc/64/28/61/1170642861.db2.gz	NVRLZJQEAHBTBF-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CO[C@H](C)[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1534624220	1170642954	/nfs/dbraw/zinc/64/29/54/1170642954.db2.gz	DCYPOBLBKGXOEP-FNCVBFRFSA-N	0	0	196.250	0.686	10	30		ACEERN
C=C(CC)CNC(=O)c1cnnn1C	1536094251	1170642969	/nfs/dbraw/zinc/64/29/69/1170642969.db2.gz	VLVQGKXFSUZEMF-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C#CCOCCNC(=O)[C@H]1CC12CC2	1536686760	1170643234	/nfs/dbraw/zinc/64/32/34/1170643234.db2.gz	KUBPNERUIONKKD-SECBINFHSA-N	0	0	193.246	0.553	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)CNC(C)=O	1534025480	1170643243	/nfs/dbraw/zinc/64/32/43/1170643243.db2.gz	PWRCMZSEFXUUIZ-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
CCOCCCNC(=O)[C@@H]1C[C@@H]1C#N	1534621777	1170643359	/nfs/dbraw/zinc/64/33/59/1170643359.db2.gz	LXIMBUGMGBXOOC-RKDXNWHRSA-N	0	0	196.250	0.689	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cccnn1	1533711634	1170643402	/nfs/dbraw/zinc/64/34/02/1170643402.db2.gz	HWZZFHWLXWJRJU-ZETCQYMHSA-N	0	0	177.207	0.781	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H]1C[C@@H]1C#N	1535483123	1170643414	/nfs/dbraw/zinc/64/34/14/1170643414.db2.gz	CWGLFYABPRWMMK-HRDYMLBCSA-N	0	0	176.219	0.674	10	30		ACEERN
C=CCNC(=O)c1cc(C=O)n(C)n1	1538786346	1170643975	/nfs/dbraw/zinc/64/39/75/1170643975.db2.gz	TXFZJHYRSPDCOL-UHFFFAOYSA-N	0	0	193.206	0.148	10	30		ACEERN
C=CCNC(=O)C1(CO)CCOCC1	1538785772	1170644065	/nfs/dbraw/zinc/64/40/65/1170644065.db2.gz	LDOPAPZEQJJCGM-UHFFFAOYSA-N	0	0	199.250	0.078	10	30		ACEERN
C=CCOCC(=O)NCCC(F)F	1540209628	1170644085	/nfs/dbraw/zinc/64/40/85/1170644085.db2.gz	RNEPSZWDFCXDQI-UHFFFAOYSA-N	0	0	193.193	0.960	10	30		ACEERN
C#CCNC(=O)C#Cc1cccs1	1540364190	1170644134	/nfs/dbraw/zinc/64/41/34/1170644134.db2.gz	BULNXQGEJWTTJX-UHFFFAOYSA-N	0	0	189.239	0.849	10	30		ACEERN
C#CCNC(=O)c1cc(Cl)no1	1540287594	1170644291	/nfs/dbraw/zinc/64/42/91/1170644291.db2.gz	AEECZOOHLHFFMO-UHFFFAOYSA-N	0	0	184.582	0.691	10	30		ACEERN
C#CCNC(=O)c1cccc(O)c1F	1540288109	1170644292	/nfs/dbraw/zinc/64/42/92/1170644292.db2.gz	ZEXKPQOCELCDKI-UHFFFAOYSA-N	0	0	193.177	0.894	10	30		ACEERN
C#CCNC(=O)c1cc(F)ncc1C	1540287887	1170644448	/nfs/dbraw/zinc/64/44/48/1170644448.db2.gz	OHBDWBYZFZLVQC-UHFFFAOYSA-N	0	0	192.193	0.892	10	30		ACEERN
C#CCNC(=O)c1ccc2[nH]ccc2n1	1540364207	1170644499	/nfs/dbraw/zinc/64/44/99/1170644499.db2.gz	CTYXFJFVLKITPH-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
C=CCNC(=O)c1ccc(C(N)=O)[nH]1	1538786518	1170644659	/nfs/dbraw/zinc/64/46/59/1170644659.db2.gz	VGZZMXPPUOHEJO-UHFFFAOYSA-N	0	0	193.206	0.029	10	30		ACEERN
C#CCNC(=O)C1(CC(C)=O)CCC1	1540364488	1170644814	/nfs/dbraw/zinc/64/48/14/1170644814.db2.gz	RNXAYUVICOVAIQ-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
C#CCNC(=O)C(=C)CC	1540287630	1170644864	/nfs/dbraw/zinc/64/48/64/1170644864.db2.gz	BZORXFDTOFPSFI-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C=CCNC(=O)c1cn(C)ccc1=O	1540357372	1170644967	/nfs/dbraw/zinc/64/49/67/1170644967.db2.gz	OIAUQEGPIUEBDA-UHFFFAOYSA-N	0	0	192.218	0.301	10	30		ACEERN
C#CCNC(=O)C(=C)CCC(=O)OC	1540364494	1170645058	/nfs/dbraw/zinc/64/50/58/1170645058.db2.gz	RULPZJNWUANGEH-UHFFFAOYSA-N	0	0	195.218	0.245	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCN1CC	1538785421	1170645066	/nfs/dbraw/zinc/64/50/66/1170645066.db2.gz	DMUAPMQJPHXOQG-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C#CCNC(=O)c1cc(C)c(C#N)cn1	1540287819	1170645176	/nfs/dbraw/zinc/64/51/76/1170645176.db2.gz	LEKIZBQXZPBJBG-UHFFFAOYSA-N	0	0	199.213	0.625	10	30		ACEERN
C=CCNC(=O)c1cn(C)nc1Cl	1538786292	1170645182	/nfs/dbraw/zinc/64/51/82/1170645182.db2.gz	SSJHKBGGYQTJFD-UHFFFAOYSA-N	0	0	199.641	0.989	10	30		ACEERN
C=CCNC(=O)c1ccc(O)cn1	1538786635	1170645214	/nfs/dbraw/zinc/64/52/14/1170645214.db2.gz	ZBARWVSBWKPPLN-UHFFFAOYSA-N	0	0	178.191	0.703	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC1(F)F	1540364633	1170645289	/nfs/dbraw/zinc/64/52/89/1170645289.db2.gz	XXIISSLATHFWFK-YFKPBYRVSA-N	0	0	159.135	0.391	10	30		ACEERN
C#CCNC(=O)c1cc(N)ccn1	1540364444	1170645317	/nfs/dbraw/zinc/64/53/17/1170645317.db2.gz	PGPYICQPPFZQNJ-UHFFFAOYSA-N	0	0	175.191	0.027	10	30		ACEERN
C#CCNC(=O)c1cc(C=O)cn1C	1540364151	1170645329	/nfs/dbraw/zinc/64/53/29/1170645329.db2.gz	ADZDBSGBWFOASP-UHFFFAOYSA-N	0	0	190.202	0.201	10	30		ACEERN
C#CCNC(=O)c1ccc(C=O)n1C	1540287871	1170645382	/nfs/dbraw/zinc/64/53/82/1170645382.db2.gz	NQXFAYBBEFYICO-UHFFFAOYSA-N	0	0	190.202	0.201	10	30		ACEERN
C=CCNC(=O)[C@H]1CCN1CC	1538785420	1170645425	/nfs/dbraw/zinc/64/54/25/1170645425.db2.gz	DMUAPMQJPHXOQG-MRVPVSSYSA-N	0	0	168.240	0.383	10	30		ACEERN
C#CCNC(=O)C1(C)CCC(=O)CC1	1540364657	1170645439	/nfs/dbraw/zinc/64/54/39/1170645439.db2.gz	YWGJWEBEYONZCY-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
C#CCNC(=O)c1cccnc1NC	1540364429	1170645613	/nfs/dbraw/zinc/64/56/13/1170645613.db2.gz	OPBWFAPXJPEDRV-UHFFFAOYSA-N	0	0	189.218	0.486	10	30		ACEERN
C#CCNC(=O)c1cc(C=O)n(C)c1	1540287783	1170645632	/nfs/dbraw/zinc/64/56/32/1170645632.db2.gz	JDZDMIGKVILCCU-UHFFFAOYSA-N	0	0	190.202	0.201	10	30		ACEERN
C#CCNC(=O)c1c(F)cncc1F	1540287682	1170645727	/nfs/dbraw/zinc/64/57/27/1170645727.db2.gz	FHMGIUBPMLVYEL-UHFFFAOYSA-N	0	0	196.156	0.723	10	30		ACEERN
C#CCNC(=O)[C@H]1CC1(F)F	1540364632	1170645740	/nfs/dbraw/zinc/64/57/40/1170645740.db2.gz	XXIISSLATHFWFK-RXMQYKEDSA-N	0	0	159.135	0.391	10	30		ACEERN
CCONC(=O)[C@@H]1C[C@@H]1C#N	1540568250	1170646280	/nfs/dbraw/zinc/64/62/80/1170646280.db2.gz	UWZZHPWWUFDGLV-PHDIDXHHSA-N	0	0	154.169	0.214	10	30		ACEERN
CCCNC(=O)[C@@H]1C[C@@H]1C#N	1540471506	1170646348	/nfs/dbraw/zinc/64/63/48/1170646348.db2.gz	BMQMJWMUTZBNRE-RNFRBKRXSA-N	0	0	152.197	0.672	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)NOC	1540734915	1170646380	/nfs/dbraw/zinc/64/63/80/1170646380.db2.gz	BCNXJBWMOKYGKV-UHFFFAOYSA-N	0	0	187.195	0.173	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCC=CO1	1543418604	1170649877	/nfs/dbraw/zinc/64/98/77/1170649877.db2.gz	CZXUJBRHXFFVLB-SECBINFHSA-N	0	0	179.219	0.819	10	30		ACEERN
CCNC(=O)C#CC(C)C	1540428912	1170646441	/nfs/dbraw/zinc/64/64/41/1170646441.db2.gz	UZUVPWAYNJGCQM-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
C=C(CO)C(=O)NC[C@@]1(C)CCCO1	1545485725	1170651077	/nfs/dbraw/zinc/65/10/77/1170651077.db2.gz	UBIUZTIWXRWIGP-SNVBAGLBSA-N	0	0	199.250	0.220	10	30		ACEERN
C=CCNC(=O)/C=C/Cn1cncn1	1540431022	1170646425	/nfs/dbraw/zinc/64/64/25/1170646425.db2.gz	LYBSKOORDGNERO-ONEGZZNKSA-N	0	0	192.222	0.137	10	30		ACEERN
COCCCNC(=O)C#CC1CC1	1540401565	1170646507	/nfs/dbraw/zinc/64/65/07/1170646507.db2.gz	XHZFRZAFNIORTB-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C=C(CC)C(=O)N1NC(=O)C[C@@H]1C	1540713480	1170646656	/nfs/dbraw/zinc/64/66/56/1170646656.db2.gz	TWUVYRDIMIQLLH-ZETCQYMHSA-N	0	0	182.223	0.605	10	30		ACEERN
Cn1cc(NC(=O)[C@@H]2C[C@@H]2C#N)cn1	1540631584	1170646835	/nfs/dbraw/zinc/64/68/35/1170646835.db2.gz	IIXNTGNVMCVLRA-HTRCEHHLSA-N	0	0	190.206	0.518	10	30		ACEERN
C#Cc1ccc(C(=O)NOC)cc1	1540735436	1170647018	/nfs/dbraw/zinc/64/70/18/1170647018.db2.gz	TWDAYNSGTOSJFN-UHFFFAOYSA-N	0	0	175.187	0.959	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cccnc1	1540397614	1170647196	/nfs/dbraw/zinc/64/71/96/1170647196.db2.gz	HDYLQKWJULEXKI-QMMMGPOBSA-N	0	0	178.191	0.567	10	30		ACEERN
CONC(=O)C#Cc1cccs1	1540735076	1170647213	/nfs/dbraw/zinc/64/72/13/1170647213.db2.gz	HHSKJCBSAXIPJS-UHFFFAOYSA-N	0	0	181.216	0.777	10	30		ACEERN
CONC(=O)c1csc(C#N)c1	1540735251	1170647341	/nfs/dbraw/zinc/64/73/41/1170647341.db2.gz	MTPMBCMKLZBWGS-UHFFFAOYSA-N	0	0	182.204	0.911	10	30		ACEERN
C=CCNC(=O)CC1(O)CCC1	1540431313	1170647381	/nfs/dbraw/zinc/64/73/81/1170647381.db2.gz	ZOPXSSJFQPFNCV-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
C=C(CC)C(=O)N1NC(=O)C[C@H]1C	1540713479	1170647698	/nfs/dbraw/zinc/64/76/98/1170647698.db2.gz	TWUVYRDIMIQLLH-SSDOTTSWSA-N	0	0	182.223	0.605	10	30		ACEERN
CNC(=O)C#CC1CC1	1540697281	1170647718	/nfs/dbraw/zinc/64/77/18/1170647718.db2.gz	RNBIUCQIDDRUFE-UHFFFAOYSA-N	0	0	123.155	0.146	10	30		ACEERN
C=CCNC(=O)c1cncc(C=O)c1	1540431051	1170647850	/nfs/dbraw/zinc/64/78/50/1170647850.db2.gz	NKOQRZUVIOBHAJ-UHFFFAOYSA-N	0	0	190.202	0.810	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCCCO	1540771333	1170648047	/nfs/dbraw/zinc/64/80/47/1170648047.db2.gz	DUPYPIQTGYUGKZ-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
O=C(C#Cc1cccs1)NCCO	1540391950	1170648052	/nfs/dbraw/zinc/64/80/52/1170648052.db2.gz	WSXSBWXDPZVGAX-UHFFFAOYSA-N	0	0	195.243	0.208	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cccnc1	1540397613	1170648036	/nfs/dbraw/zinc/64/80/36/1170648036.db2.gz	HDYLQKWJULEXKI-MRVPVSSYSA-N	0	0	178.191	0.567	10	30		ACEERN
C=CCNC(=O)/C=C\Cn1cncn1	1540431021	1170648082	/nfs/dbraw/zinc/64/80/82/1170648082.db2.gz	LYBSKOORDGNERO-ARJAWSKDSA-N	0	0	192.222	0.137	10	30		ACEERN
C=CCNC(=O)c1cn[nH]c(=O)c1	1540431251	1170648189	/nfs/dbraw/zinc/64/81/89/1170648189.db2.gz	WWKCVZDLALNGTI-UHFFFAOYSA-N	0	0	179.179	0.098	10	30		ACEERN
C=CCNC(=O)CCc1cc(C)n[nH]1	1540431174	1170648268	/nfs/dbraw/zinc/64/82/68/1170648268.db2.gz	TULVCMRLZFXUSR-UHFFFAOYSA-N	0	0	193.250	0.953	10	30		ACEERN
N#CCNC(=O)c1ccc(O)cn1	1542735031	1170648533	/nfs/dbraw/zinc/64/85/33/1170648533.db2.gz	LHCUUPCMLAIXPN-UHFFFAOYSA-N	0	0	177.163	0.041	10	30		ACEERN
C=CCN(C(=O)C(=C)CO)C(C)C	1543051233	1170648525	/nfs/dbraw/zinc/64/85/25/1170648525.db2.gz	QPUVGKYDPNYFOU-UHFFFAOYSA-N	0	0	183.251	0.958	10	30		ACEERN
C=C(CO)C(=O)N1CCC(C#N)CC1	1542456061	1170648764	/nfs/dbraw/zinc/64/87/64/1170648764.db2.gz	BTSZDVVSIVYOCO-UHFFFAOYSA-N	0	0	194.234	0.297	10	30		ACEERN
Cn1cnc(/C=C\C(=O)NCC#N)c1	1542734848	1170648805	/nfs/dbraw/zinc/64/88/05/1170648805.db2.gz	CYEVDAZYALJPRV-IHWYPQMZSA-N	0	0	190.206	0.073	10	30		ACEERN
C=C(CO)C(=O)Nc1c(C)noc1C	1544067251	1170648860	/nfs/dbraw/zinc/64/88/60/1170648860.db2.gz	OROGXRNHAWVZLH-UHFFFAOYSA-N	0	0	196.206	0.778	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)CO	1543434191	1170648869	/nfs/dbraw/zinc/64/88/69/1170648869.db2.gz	AVCCDBPGWAJKKV-HLTSFMKQSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C(CO)C(=O)Nc1ccc[nH]c1=O	1542485541	1170648883	/nfs/dbraw/zinc/64/88/83/1170648883.db2.gz	CKPVKUMMVLCAMF-UHFFFAOYSA-N	0	0	194.190	0.274	10	30		ACEERN
C=C/C=C/CC(=O)NCC#N	1542734943	1170648888	/nfs/dbraw/zinc/64/88/88/1170648888.db2.gz	HVKFVJXOIRLKRM-ONEGZZNKSA-N	0	0	150.181	0.758	10	30		ACEERN
CN(CC#N)C(=O)c1coc(C=O)c1	1542522461	1170648904	/nfs/dbraw/zinc/64/89/04/1170648904.db2.gz	OHOLBCLBZVFLMD-UHFFFAOYSA-N	0	0	192.174	0.688	10	30		ACEERN
CN(CC#N)C(=O)/C=C\[C@H]1CCOC1	1542521662	1170648951	/nfs/dbraw/zinc/64/89/51/1170648951.db2.gz	CYXMLUDJYCAWKX-XADBCAIWSA-N	0	0	194.234	0.561	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCC=CO1	1543418605	1170648960	/nfs/dbraw/zinc/64/89/60/1170648960.db2.gz	CZXUJBRHXFFVLB-VIFPVBQESA-N	0	0	179.219	0.819	10	30		ACEERN
CN(CC#N)C(=O)/C=C\[C@@H]1CCOC1	1542521661	1170649037	/nfs/dbraw/zinc/64/90/37/1170649037.db2.gz	CYXMLUDJYCAWKX-PKRMOACSSA-N	0	0	194.234	0.561	10	30		ACEERN
O=C(C#CC1CC1)NCc1cc[nH]n1	1544057089	1170649066	/nfs/dbraw/zinc/64/90/66/1170649066.db2.gz	PGTYRSCEAUJQFX-UHFFFAOYSA-N	0	0	189.218	0.439	10	30		ACEERN
C#CCCNC(=O)Cc1nnc(C)o1	1543418908	1170649072	/nfs/dbraw/zinc/64/90/72/1170649072.db2.gz	RHWZHEGNMXIUDL-UHFFFAOYSA-N	0	0	193.206	0.060	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)CCOC	1542584018	1170649131	/nfs/dbraw/zinc/64/91/31/1170649131.db2.gz	OEVIUTHZWZNKIS-BDAKNGLRSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C(CO)C(=O)N(CC)C(C)C	1543358781	1170649147	/nfs/dbraw/zinc/64/91/47/1170649147.db2.gz	NKLXANMAZPESRZ-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
CN(CC#N)C(=O)/C=C/[C@@H]1CCOC1	1542521659	1170649166	/nfs/dbraw/zinc/64/91/66/1170649166.db2.gz	CYXMLUDJYCAWKX-GKQMSVHHSA-N	0	0	194.234	0.561	10	30		ACEERN
O=C(C#CC1CC1)N1CCC1	1543241948	1170649210	/nfs/dbraw/zinc/64/92/10/1170649210.db2.gz	XPSIZQQUSWYEOV-UHFFFAOYSA-N	0	0	149.193	0.632	10	30		ACEERN
C#CCN(C(=O)[C@@H]1C[C@@H]1C#N)C1CC1	1543695915	1170649253	/nfs/dbraw/zinc/64/92/53/1170649253.db2.gz	SDJHPBXPTKLJSM-PSASIEDQSA-N	0	0	188.230	0.770	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCC[C@@H]1C	1543165635	1170649297	/nfs/dbraw/zinc/64/92/97/1170649297.db2.gz	RGKKRIHEVUTFON-IONNQARKSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCC[C@H]1C	1543165636	1170649336	/nfs/dbraw/zinc/64/93/36/1170649336.db2.gz	RGKKRIHEVUTFON-VXNVDRBHSA-N	0	0	183.251	0.840	10	30		ACEERN
CCCc1cc(C(=O)NCC#N)no1	1542735033	1170649349	/nfs/dbraw/zinc/64/93/49/1170649349.db2.gz	LKDYKVSJBQPJOZ-UHFFFAOYSA-N	0	0	193.206	0.880	10	30		ACEERN
C=CC(C)(C)C(=O)NCC#N	1542735078	1170649352	/nfs/dbraw/zinc/64/93/52/1170649352.db2.gz	NKUWXPPLALPBKJ-UHFFFAOYSA-N	0	0	152.197	0.838	10	30		ACEERN
CCN(CC#N)C(=O)CC1(O)CCC1	1543648793	1170649370	/nfs/dbraw/zinc/64/93/70/1170649370.db2.gz	TUGVXDPTSCIGQF-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
Cn1cnc(/C=C/C(=O)NCC#N)c1	1542734849	1170649430	/nfs/dbraw/zinc/64/94/30/1170649430.db2.gz	CYEVDAZYALJPRV-NSCUHMNNSA-N	0	0	190.206	0.073	10	30		ACEERN
O=C(C#CC1CC1)NCc1ncc[nH]1	1543632539	1170649449	/nfs/dbraw/zinc/64/94/49/1170649449.db2.gz	NQWOTIHSGMMLLI-UHFFFAOYSA-N	0	0	189.218	0.439	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCC[C@@H]1C	1543165634	1170649484	/nfs/dbraw/zinc/64/94/84/1170649484.db2.gz	RGKKRIHEVUTFON-CBAPKCEASA-N	0	0	183.251	0.840	10	30		ACEERN
N#CCNC(=O)c1coc(C=O)c1	1542735197	1170649503	/nfs/dbraw/zinc/64/95/03/1170649503.db2.gz	SMNQAYVWKPMEDL-UHFFFAOYSA-N	0	0	178.147	0.345	10	30		ACEERN
CN(CC#N)C(=O)/C=C/[C@H]1CCOC1	1542521660	1170649546	/nfs/dbraw/zinc/64/95/46/1170649546.db2.gz	CYXMLUDJYCAWKX-HPOULIHZSA-N	0	0	194.234	0.561	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCC[C@H]1C	1543165633	1170649636	/nfs/dbraw/zinc/64/96/36/1170649636.db2.gz	RGKKRIHEVUTFON-APPZFPTMSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C/C=C\CC(=O)NCC#N	1542734942	1170649726	/nfs/dbraw/zinc/64/97/26/1170649726.db2.gz	HVKFVJXOIRLKRM-ARJAWSKDSA-N	0	0	150.181	0.758	10	30		ACEERN
CCN1CC[C@@H]1C(=O)N(C)CCC#N	1542367722	1170649796	/nfs/dbraw/zinc/64/97/96/1170649796.db2.gz	OJWLMRLCYWZEDQ-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
C=C(CO)C(=O)Nc1cc(C)nn1C	1543208036	1170649810	/nfs/dbraw/zinc/64/98/10/1170649810.db2.gz	JWMZEVKDHMWPDJ-UHFFFAOYSA-N	0	0	195.222	0.216	10	30		ACEERN
C=CC(C)(C)C(=O)N(C)CCO	1543403764	1170649870	/nfs/dbraw/zinc/64/98/70/1170649870.db2.gz	CKENKQUKHNAIOZ-UHFFFAOYSA-N	0	0	171.240	0.649	10	30		ACEERN
CCN1CC[C@H]1C(=O)N(C)CCC#N	1542367723	1170649914	/nfs/dbraw/zinc/64/99/14/1170649914.db2.gz	OJWLMRLCYWZEDQ-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CC(C)(CCO)NC(=O)C#CC1CC1	1545835981	1170650242	/nfs/dbraw/zinc/65/02/42/1170650242.db2.gz	WYMULUIPGMSVDV-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(CO)C(=O)N1CCCC2(CC2)C1	1556292477	1170650256	/nfs/dbraw/zinc/65/02/56/1170650256.db2.gz	OXHLBPOOTLTIQG-UHFFFAOYSA-N	0	0	195.262	0.938	10	30		ACEERN
C[C@]1(NC(=O)C#CC2CC2)CCOC1	1545794115	1170650334	/nfs/dbraw/zinc/65/03/34/1170650334.db2.gz	VEAAVYAQWSIYIZ-NSHDSACASA-N	0	0	193.246	0.695	10	30		ACEERN
CC[C@H](O)CCNC(=O)[C@@H]1C[C@@H]1C#N	1545448304	1170650349	/nfs/dbraw/zinc/65/03/49/1170650349.db2.gz	ADWWQHXCENIPBN-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
O=C(C#CC1CC1)N1CCC[C@H]1CO	1556082734	1170650386	/nfs/dbraw/zinc/65/03/86/1170650386.db2.gz	BXTGGBLBRNOBHV-JTQLQIEISA-N	0	0	193.246	0.383	10	30		ACEERN
C#CCN(C)C(=O)c1ncccc1F	1556177725	1170650400	/nfs/dbraw/zinc/65/04/00/1170650400.db2.gz	QPDAGIDQMUKWTN-UHFFFAOYSA-N	0	0	192.193	0.926	10	30		ACEERN
C=C(C)CNC(=O)Cc1[nH]cnc1C	1556277419	1170650406	/nfs/dbraw/zinc/65/04/06/1170650406.db2.gz	PPDMLGFTSARUNW-UHFFFAOYSA-N	0	0	193.250	0.953	10	30		ACEERN
C#CCN(C)C(=O)/C=C/[C@H]1CCOC1	1556177807	1170650424	/nfs/dbraw/zinc/65/04/24/1170650424.db2.gz	UNWJVFACJAGYBZ-YEZKRMTDSA-N	0	0	193.246	0.671	10	30		ACEERN
CC(C)(O)CCNC(=O)[C@@H]1C[C@@H]1C#N	1556279893	1170650528	/nfs/dbraw/zinc/65/05/28/1170650528.db2.gz	UXHFSGBKULMBTR-HTQZYQBOSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N(OC)C1CCCC1	1556153924	1170650533	/nfs/dbraw/zinc/65/05/33/1170650533.db2.gz	NDPDLMDFRVVTDZ-UHFFFAOYSA-N	0	0	199.250	0.868	10	30		ACEERN
C=C(CO)C(=O)Nc1ccc(F)nc1	1545461722	1170650572	/nfs/dbraw/zinc/65/05/72/1170650572.db2.gz	APONDGAQBOGJST-UHFFFAOYSA-N	0	0	196.181	0.708	10	30		ACEERN
CC(C)(CCC(=O)NCC#N)[N+](=O)[O-]	1546236241	1170650782	/nfs/dbraw/zinc/65/07/82/1170650782.db2.gz	BWHDVOWKHMNTGS-UHFFFAOYSA-N	0	0	199.210	0.462	10	30		ACEERN
CCCC[C@H](O)CCC(=O)NCC#N	1546236749	1170650882	/nfs/dbraw/zinc/65/08/82/1170650882.db2.gz	VRNOZGJDQSWHNR-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
N#CCNC(=O)C1=C[S@@](=O)CCC1	1546236262	1170650965	/nfs/dbraw/zinc/65/09/65/1170650965.db2.gz	CPTXCIINTKTGBE-ZDUSSCGKSA-N	0	0	198.247	0.053	10	30		ACEERN
C=C(CO)C(=O)NC[C@]1(C)CCCO1	1545485724	1170650971	/nfs/dbraw/zinc/65/09/71/1170650971.db2.gz	UBIUZTIWXRWIGP-JTQLQIEISA-N	0	0	199.250	0.220	10	30		ACEERN
CC[C@@H](O)CCNC(=O)[C@@H]1C[C@@H]1C#N	1545448305	1170651060	/nfs/dbraw/zinc/65/10/60/1170651060.db2.gz	ADWWQHXCENIPBN-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H](C)O	1545873238	1170651098	/nfs/dbraw/zinc/65/10/98/1170651098.db2.gz	KBGNPEWBKXTRJU-HLTSFMKQSA-N	0	0	199.250	0.075	10	30		ACEERN
C#CCN(C)C(=O)c1coc(C=O)c1	1556177649	1170651143	/nfs/dbraw/zinc/65/11/43/1170651143.db2.gz	NMEMEMZEZHHHRA-UHFFFAOYSA-N	0	0	191.186	0.797	10	30		ACEERN
C#CCN(C)C(=O)/C=C\[C@H]1CCOC1	1556177804	1170651149	/nfs/dbraw/zinc/65/11/49/1170651149.db2.gz	UNWJVFACJAGYBZ-LWTINBJPSA-N	0	0	193.246	0.671	10	30		ACEERN
C[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C#N	1546022203	1170651162	/nfs/dbraw/zinc/65/11/62/1170651162.db2.gz	YZCUPPCTVPUUGX-BWZBUEFSSA-N	0	0	182.223	0.033	10	30		ACEERN
N#CCN(CC#N)C(=O)[C@@H]1CC1(F)F	1546233959	1170651255	/nfs/dbraw/zinc/65/12/55/1170651255.db2.gz	WGTOZBYKTOMVFH-LURJTMIESA-N	0	0	199.160	0.517	10	30		ACEERN
N#CCN(CC#N)C(=O)C#CC1CC1	1546233486	1170651275	/nfs/dbraw/zinc/65/12/75/1170651275.db2.gz	AVIJYGICFXJAEI-UHFFFAOYSA-N	0	0	187.202	0.276	10	30		ACEERN
Cn1cc(C(=O)NCC#N)c(Cl)n1	1546236842	1170651362	/nfs/dbraw/zinc/65/13/62/1170651362.db2.gz	YYHBJDFRRJRAMR-UHFFFAOYSA-N	0	0	198.613	0.327	10	30		ACEERN
N#CCNC(=O)C1=C[S@](=O)CCC1	1546236261	1170651370	/nfs/dbraw/zinc/65/13/70/1170651370.db2.gz	CPTXCIINTKTGBE-CYBMUJFWSA-N	0	0	198.247	0.053	10	30		ACEERN
C=C(C)CNC(=O)Cn1ccnc1C	1556277181	1170651395	/nfs/dbraw/zinc/65/13/95/1170651395.db2.gz	FQYWPJHGCAZLOI-UHFFFAOYSA-N	0	0	193.250	0.884	10	30		ACEERN
C#C[C@H](C)NC(=O)CCCCCO	1556309732	1170651454	/nfs/dbraw/zinc/65/14/54/1170651454.db2.gz	BHSKHQVJTDHPLK-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
CCCC[C@@H](O)CCC(=O)NCC#N	1546236748	1170651489	/nfs/dbraw/zinc/65/14/89/1170651489.db2.gz	VRNOZGJDQSWHNR-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C#CCN(C)C(=O)/C=C\[C@@H]1CCOC1	1556177806	1170651500	/nfs/dbraw/zinc/65/15/00/1170651500.db2.gz	UNWJVFACJAGYBZ-UMCURTJPSA-N	0	0	193.246	0.671	10	30		ACEERN
C[C@@]1(NC(=O)C#CC2CC2)CCOC1	1545794114	1170651502	/nfs/dbraw/zinc/65/15/02/1170651502.db2.gz	VEAAVYAQWSIYIZ-LLVKDONJSA-N	0	0	193.246	0.695	10	30		ACEERN
N#CCN(CC#N)C(=O)[C@H]1CC1(F)F	1546233960	1170651504	/nfs/dbraw/zinc/65/15/04/1170651504.db2.gz	WGTOZBYKTOMVFH-ZCFIWIBFSA-N	0	0	199.160	0.517	10	30		ACEERN
C=CCOCC(=O)N(OC)C(C)C	1545620881	1170651505	/nfs/dbraw/zinc/65/15/05/1170651505.db2.gz	RTSNEJLMUUXMSJ-UHFFFAOYSA-N	0	0	187.239	0.987	10	30		ACEERN
C[C@@H](O)C[C@@H](C)NC(=O)C#CC1CC1	1546123501	1170651519	/nfs/dbraw/zinc/65/15/19/1170651519.db2.gz	SOFWHJSMJLMTHQ-RKDXNWHRSA-N	0	0	195.262	0.675	10	30		ACEERN
C=C(CO)C(=O)N(C)CCC1CC1	1545906923	1170651568	/nfs/dbraw/zinc/65/15/68/1170651568.db2.gz	SCRMPKIXOXJJKX-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)C#CC1CC1	1546123498	1170651586	/nfs/dbraw/zinc/65/15/86/1170651586.db2.gz	SOFWHJSMJLMTHQ-BDAKNGLRSA-N	0	0	195.262	0.675	10	30		ACEERN
C#CCN(C)C(=O)/C=C/[C@@H]1CCOC1	1556177805	1170651646	/nfs/dbraw/zinc/65/16/46/1170651646.db2.gz	UNWJVFACJAGYBZ-ORAHPGNNSA-N	0	0	193.246	0.671	10	30		ACEERN
N#CCCCNC(=O)c1n[nH]cc1F	1556175430	1170651650	/nfs/dbraw/zinc/65/16/50/1170651650.db2.gz	PJFGHGUBRJQJOL-UHFFFAOYSA-N	0	0	196.185	0.582	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)C#CC1CC1	1546123500	1170651706	/nfs/dbraw/zinc/65/17/06/1170651706.db2.gz	SOFWHJSMJLMTHQ-IUCAKERBSA-N	0	0	195.262	0.675	10	30		ACEERN
C[C@@H](CCO)NC(=O)[C@@H]1C[C@@H]1C#N	1546022204	1170651744	/nfs/dbraw/zinc/65/17/44/1170651744.db2.gz	YZCUPPCTVPUUGX-XLPZGREQSA-N	0	0	182.223	0.033	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCCCF	1545649319	1170651749	/nfs/dbraw/zinc/65/17/49/1170651749.db2.gz	DXLGVBFZXWWMMR-RNFRBKRXSA-N	0	0	170.187	0.622	10	30		ACEERN
NC(=O)OCCNC(=O)C#CC1CC1	1546259203	1170651821	/nfs/dbraw/zinc/65/18/21/1170651821.db2.gz	LGXYXJOVIGVRAJ-UHFFFAOYSA-N	0	0	196.206	0.025	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCC#N	1546236325	1170651999	/nfs/dbraw/zinc/65/19/99/1170651999.db2.gz	FQFFQPOATZCQCL-SFYZADRCSA-N	0	0	180.207	0.217	10	30		ACEERN
C[C@@H](C[C@@H](C)O)NC(=O)C#CC1CC1	1546123499	1170652019	/nfs/dbraw/zinc/65/20/19/1170652019.db2.gz	SOFWHJSMJLMTHQ-DTWKUNHWSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCCCCO	1556309731	1170652045	/nfs/dbraw/zinc/65/20/45/1170652045.db2.gz	BHSKHQVJTDHPLK-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
N#CCCNC(=O)c1coc(C=O)c1	1556403911	1170652553	/nfs/dbraw/zinc/65/25/53/1170652553.db2.gz	UTGBRBHEVPMBCU-UHFFFAOYSA-N	0	0	192.174	0.736	10	30		ACEERN
N#CCCNC(=O)c1ccc(O)cn1	1556403772	1170652574	/nfs/dbraw/zinc/65/25/74/1170652574.db2.gz	QQUODGHDQUMVRX-UHFFFAOYSA-N	0	0	191.190	0.431	10	30		ACEERN
CON=CC(=O)NCc1cnoc1C	1558564747	1170653255	/nfs/dbraw/zinc/65/32/55/1170653255.db2.gz	SAPSLZNGGVYUND-UHFFFAOYSA-N	0	0	197.194	0.231	10	30		ACEERN
CC[C@H](C)n1nccc1C(=O)NO	1558908487	1170653291	/nfs/dbraw/zinc/65/32/91/1170653291.db2.gz	OGHDEIQWEJLQJE-LURJTMIESA-N	0	0	183.211	0.973	10	30		ACEERN
O=C(NO)c1ncccc1F	1558908515	1170653330	/nfs/dbraw/zinc/65/33/30/1170653330.db2.gz	PIDWTYYNFQZPSR-UHFFFAOYSA-N	0	0	156.116	0.340	10	30		ACEERN
CC#CC(=O)N(C)CCc1ncon1	1558521408	1170653394	/nfs/dbraw/zinc/65/33/94/1170653394.db2.gz	HOSMDEGHRNHOGT-UHFFFAOYSA-N	0	0	193.206	0.094	10	30		ACEERN
C=CCONC(=O)c1c[nH]c(=S)[nH]1	1558981277	1170653413	/nfs/dbraw/zinc/65/34/13/1170653413.db2.gz	CEZZRVUYIAREHQ-UHFFFAOYSA-N	0	0	199.235	0.546	10	30		ACEERN
C=C1CN(C(=O)c2cc(C#N)ccn2)C1	1557456551	1170653539	/nfs/dbraw/zinc/65/35/39/1170653539.db2.gz	NCXBHHWTXWHMBN-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
CC#CC(=O)NN1C[C@@H]2CCC[C@H]2C1	1558872084	1170653576	/nfs/dbraw/zinc/65/35/76/1170653576.db2.gz	HVRIXOPDSYCDCZ-UWVGGRQHSA-N	0	0	192.262	0.773	10	30		ACEERN
CC#CC(=O)NN1C[C@H]2CCC[C@@H]2C1	1558872083	1170653653	/nfs/dbraw/zinc/65/36/53/1170653653.db2.gz	HVRIXOPDSYCDCZ-NXEZZACHSA-N	0	0	192.262	0.773	10	30		ACEERN
CC[C@@H](C)n1nccc1C(=O)NO	1558908488	1170653799	/nfs/dbraw/zinc/65/37/99/1170653799.db2.gz	OGHDEIQWEJLQJE-ZCFIWIBFSA-N	0	0	183.211	0.973	10	30		ACEERN
C#CCONC(=O)c1nccnc1C	1557458538	1170653851	/nfs/dbraw/zinc/65/38/51/1170653851.db2.gz	YTELBHFTEZNSAP-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
C=C1CN(C(=O)c2cccc[n+]2[O-])C1	1557456537	1170653762	/nfs/dbraw/zinc/65/37/62/1170653762.db2.gz	MLOKTEGXJYDZPF-UHFFFAOYSA-N	0	0	190.202	0.332	10	30		ACEERN
C#CC(=O)NCc1ccc(C)n1C	1558898797	1170653889	/nfs/dbraw/zinc/65/38/89/1170653889.db2.gz	HRMIWNKTDFQYMK-UHFFFAOYSA-N	0	0	176.219	0.583	10	30		ACEERN
C=C1CN(C(=O)/C=C/C(=O)N(C)C)C1	1557456605	1170653910	/nfs/dbraw/zinc/65/39/10/1170653910.db2.gz	OXMDQATWKKMMIJ-SNAWJCMRSA-N	0	0	194.234	0.029	10	30		ACEERN
CC(=O)NOc1cccc(C#N)c1	1557920657	1170654182	/nfs/dbraw/zinc/65/41/82/1170654182.db2.gz	BLGFXRUSBOZTSP-UHFFFAOYSA-N	0	0	176.175	0.988	10	30		ACEERN
C#Cc1ccc(NC(=O)[C@H](C)O)cc1	1558728105	1170654426	/nfs/dbraw/zinc/65/44/26/1170654426.db2.gz	OPLXSZQVSCDTBF-QMMMGPOBSA-N	0	0	189.214	0.987	10	30		ACEERN
CC#CC(=O)NN1C[C@H]2CCC[C@H]2C1	1558872082	1170654446	/nfs/dbraw/zinc/65/44/46/1170654446.db2.gz	HVRIXOPDSYCDCZ-AOOOYVTPSA-N	0	0	192.262	0.773	10	30		ACEERN
CC#CCCn1cncc(F)c1=O	1559413735	1170655412	/nfs/dbraw/zinc/65/54/12/1170655412.db2.gz	YTANFORTZYZCBR-UHFFFAOYSA-N	0	0	180.182	0.796	10	30		ACEERN
C=CCOCCSCC(N)=O	1559425822	1170655693	/nfs/dbraw/zinc/65/56/93/1170655693.db2.gz	QDWXFQXDAMJGOG-UHFFFAOYSA-N	0	0	175.253	0.408	10	30		ACEERN
C#CCNC(=O)CSCCC#N	1559423801	1170655714	/nfs/dbraw/zinc/65/57/14/1170655714.db2.gz	YNADHQMVKBAICE-UHFFFAOYSA-N	0	0	182.248	0.383	10	30		ACEERN
CCC#C[C@@H](C)N(C)[C@@H]1CCNC1=O	1559658660	1170656192	/nfs/dbraw/zinc/65/61/92/1170656192.db2.gz	OABCMOFPJWQUFR-NXEZZACHSA-N	0	0	194.278	0.609	10	30		ACEERN
CCC#C[C@H](C)N(C)[C@@H]1CCNC1=O	1559658662	1170656419	/nfs/dbraw/zinc/65/64/19/1170656419.db2.gz	OABCMOFPJWQUFR-VHSXEESVSA-N	0	0	194.278	0.609	10	30		ACEERN
CCC#C[C@H](C)N(C)[C@H]1CCNC1=O	1559658661	1170656639	/nfs/dbraw/zinc/65/66/39/1170656639.db2.gz	OABCMOFPJWQUFR-UWVGGRQHSA-N	0	0	194.278	0.609	10	30		ACEERN
CCC#C[C@H](C)N1CC(O)(CC#N)C1	1559780146	1170656873	/nfs/dbraw/zinc/65/68/73/1170656873.db2.gz	UBRPGHMVRRNNPT-JTQLQIEISA-N	0	0	192.262	0.749	10	30		ACEERN
CCC#C[C@@H](C)N(C)[C@H]1CCNC1=O	1559658663	1170657824	/nfs/dbraw/zinc/65/78/24/1170657824.db2.gz	OABCMOFPJWQUFR-ZJUUUORDSA-N	0	0	194.278	0.609	10	30		ACEERN
Cc1cc(CNC[C@H](C)C#N)nn1C	1560616229	1170665253	/nfs/dbraw/zinc/66/52/53/1170665253.db2.gz	UQUDLOUSROAHRS-MRVPVSSYSA-N	0	0	192.266	0.978	10	30		ACEERN
Cc1cc(CNC[C@@H](C)C#N)nn1C	1560616230	1170665806	/nfs/dbraw/zinc/66/58/06/1170665806.db2.gz	UQUDLOUSROAHRS-QMMMGPOBSA-N	0	0	192.266	0.978	10	30		ACEERN
C=C1CN(C(=O)NC[C@H](C)COC)C1	1564070182	1170666353	/nfs/dbraw/zinc/66/63/53/1170666353.db2.gz	DAZMHKWZKHMBSK-QMMMGPOBSA-N	0	0	198.266	0.850	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H](C)CC#N	1565695485	1170666408	/nfs/dbraw/zinc/66/64/08/1170666408.db2.gz	REDHDELYOOIURW-IUCAKERBSA-N	0	0	194.234	0.443	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H](C)C#N)C1	1564541462	1170666483	/nfs/dbraw/zinc/66/64/83/1170666483.db2.gz	ZQCVIMMYNWBVKJ-ZETCQYMHSA-N	0	0	179.223	0.727	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](CO)[C@@H]1C	1563666392	1170666559	/nfs/dbraw/zinc/66/65/59/1170666559.db2.gz	SCFXZNJVGHSCLG-IUCAKERBSA-N	0	0	196.250	0.032	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC1	1565685633	1170666792	/nfs/dbraw/zinc/66/67/92/1170666792.db2.gz	HNQVBYDUDRKTHB-BDAKNGLRSA-N	0	0	181.235	0.810	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@H](C)CC#N	1565695483	1170666941	/nfs/dbraw/zinc/66/69/41/1170666941.db2.gz	REDHDELYOOIURW-BDAKNGLRSA-N	0	0	194.234	0.443	10	30		ACEERN
C=C1CN(C(=O)NCc2cc[nH]n2)C1	1563551328	1170666956	/nfs/dbraw/zinc/66/69/56/1170666956.db2.gz	HBZUMBDJRZMMII-UHFFFAOYSA-N	0	0	192.222	0.491	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](CO)[C@@H]1C	1563666391	1170666970	/nfs/dbraw/zinc/66/69/70/1170666970.db2.gz	SCFXZNJVGHSCLG-DTWKUNHWSA-N	0	0	196.250	0.032	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](CO)[C@H]1C	1563666393	1170667013	/nfs/dbraw/zinc/66/70/13/1170667013.db2.gz	SCFXZNJVGHSCLG-RKDXNWHRSA-N	0	0	196.250	0.032	10	30		ACEERN
C=C1CN(C(=O)NCCSC)C1	1565060208	1170667050	/nfs/dbraw/zinc/66/70/50/1170667050.db2.gz	IMLRORRCMOMDNF-UHFFFAOYSA-N	0	0	186.280	0.931	10	30		ACEERN
CON=CC(=O)N(C)c1cccnc1	1565612065	1170667100	/nfs/dbraw/zinc/66/71/00/1170667100.db2.gz	BECUMWKXJHPTHF-UHFFFAOYSA-N	0	0	193.206	0.677	10	30		ACEERN
C#CCN(C)Cc1cnn2c1CCC2	1561032436	1170667122	/nfs/dbraw/zinc/66/71/22/1170667122.db2.gz	DFYMXRHLVITVDS-UHFFFAOYSA-N	0	0	189.262	0.894	10	30		ACEERN
C=C(CC)CNC(=O)NCCC(N)=O	1564920657	1170667210	/nfs/dbraw/zinc/66/72/10/1170667210.db2.gz	LCKCBDHINOWGFJ-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C=CCONC(=O)NC1CSC1	1564764304	1170667246	/nfs/dbraw/zinc/66/72/46/1170667246.db2.gz	FBQRCWVXGZHUOC-UHFFFAOYSA-N	0	0	188.252	0.519	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](CO)[C@H]1C	1563666390	1170667291	/nfs/dbraw/zinc/66/72/91/1170667291.db2.gz	SCFXZNJVGHSCLG-BDAKNGLRSA-N	0	0	196.250	0.032	10	30		ACEERN
N#CCCNC(=O)N1CC[C@H](F)C1	1564668263	1170667335	/nfs/dbraw/zinc/66/73/35/1170667335.db2.gz	UJMMTOBYRWSNNT-ZETCQYMHSA-N	0	0	185.202	0.653	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2COC[C@H]2C)C1	1565387881	1170667347	/nfs/dbraw/zinc/66/73/47/1170667347.db2.gz	NNKLVBLQFUPSAC-RKDXNWHRSA-N	0	0	196.250	0.603	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1ncccn1	1563018874	1170667372	/nfs/dbraw/zinc/66/73/72/1170667372.db2.gz	MTDZPZRLLHXVJR-ZETCQYMHSA-N	0	0	190.206	0.620	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2COC[C@@H]2C)C1	1565387879	1170667402	/nfs/dbraw/zinc/66/74/02/1170667402.db2.gz	NNKLVBLQFUPSAC-DTWKUNHWSA-N	0	0	196.250	0.603	10	30		ACEERN
C=C1CN(C(=O)NCCCOC)C1	1563433888	1170667506	/nfs/dbraw/zinc/66/75/06/1170667506.db2.gz	RQBZWMFTYCRNMW-UHFFFAOYSA-N	0	0	184.239	0.604	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H](C)COC)C1	1564070181	1170667676	/nfs/dbraw/zinc/66/76/76/1170667676.db2.gz	DAZMHKWZKHMBSK-MRVPVSSYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=C1CN(C(=O)NC[C@H](C)C#N)C1	1564541461	1170667688	/nfs/dbraw/zinc/66/76/88/1170667688.db2.gz	ZQCVIMMYNWBVKJ-SSDOTTSWSA-N	0	0	179.223	0.727	10	30		ACEERN
C=CCONC(=O)N(CC)CCO	1564763483	1170667751	/nfs/dbraw/zinc/66/77/51/1170667751.db2.gz	HTBLRNKURLSXJV-UHFFFAOYSA-N	0	0	188.227	0.128	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2COC[C@@H]2C)C1	1565387880	1170667819	/nfs/dbraw/zinc/66/78/19/1170667819.db2.gz	NNKLVBLQFUPSAC-IUCAKERBSA-N	0	0	196.250	0.603	10	30		ACEERN
C=C1CN(C(=O)Nc2ccncn2)C1	1562685186	1170667943	/nfs/dbraw/zinc/66/79/43/1170667943.db2.gz	SGVAGVIBOCGFMG-UHFFFAOYSA-N	0	0	190.206	0.880	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2COC[C@H]2C)C1	1565387858	1170667980	/nfs/dbraw/zinc/66/79/80/1170667980.db2.gz	NNKLVBLQFUPSAC-BDAKNGLRSA-N	0	0	196.250	0.603	10	30		ACEERN
C=CCONC(=O)Nc1ccn(C)n1	1562291872	1170668035	/nfs/dbraw/zinc/66/80/35/1170668035.db2.gz	LNZQISZLCGHZGH-UHFFFAOYSA-N	0	0	196.210	0.659	10	30		ACEERN
C=C1CN(C(=O)NCC2CSC2)C1	1565250014	1170668065	/nfs/dbraw/zinc/66/80/65/1170668065.db2.gz	SILOOIVRPDNUFO-UHFFFAOYSA-N	0	0	198.291	0.931	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1ncccn1	1563018873	1170668125	/nfs/dbraw/zinc/66/81/25/1170668125.db2.gz	MTDZPZRLLHXVJR-SSDOTTSWSA-N	0	0	190.206	0.620	10	30		ACEERN
C#CCNC(=O)Nc1nccnc1C	1563402123	1170668181	/nfs/dbraw/zinc/66/81/81/1170668181.db2.gz	NJTLXHWFTHRLDG-UHFFFAOYSA-N	0	0	190.206	0.540	10	30		ACEERN
CC#CCNC(=O)Nc1ccnnc1	1562915487	1170668289	/nfs/dbraw/zinc/66/82/89/1170668289.db2.gz	LBXYWQXTKVPWQK-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
CONC(=O)NCC1(C#N)CCC1	1564947414	1170668384	/nfs/dbraw/zinc/66/83/84/1170668384.db2.gz	OFJXADZDHUCKFL-UHFFFAOYSA-N	0	0	183.211	0.541	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H](C)CC#N	1565695484	1170668423	/nfs/dbraw/zinc/66/84/23/1170668423.db2.gz	REDHDELYOOIURW-DTWKUNHWSA-N	0	0	194.234	0.443	10	30		ACEERN
C=CCONC(=O)NCCCC#N	1564764060	1170668544	/nfs/dbraw/zinc/66/85/44/1170668544.db2.gz	WWTPSXWELOTOIV-UHFFFAOYSA-N	0	0	183.211	0.707	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@H](C)CC#N	1565695486	1170668538	/nfs/dbraw/zinc/66/85/38/1170668538.db2.gz	REDHDELYOOIURW-RKDXNWHRSA-N	0	0	194.234	0.443	10	30		ACEERN
C=CC(C)(C)C(=O)Nn1cnnc1	1566900950	1170668804	/nfs/dbraw/zinc/66/88/04/1170668804.db2.gz	HIIAOLGCXBAISA-UHFFFAOYSA-N	0	0	180.211	0.560	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@H]1C[C@@H]1C#N	1565776809	1170668880	/nfs/dbraw/zinc/66/88/80/1170668880.db2.gz	QREJEZXVBNDOKQ-XLPZGREQSA-N	0	0	177.207	0.422	10	30		ACEERN
CC#CCNC(=O)/C=C\[C@@H]1CCOC1	1567047227	1170668924	/nfs/dbraw/zinc/66/89/24/1170668924.db2.gz	UXCNEYXPHQZZNG-UMCURTJPSA-N	0	0	193.246	0.719	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)C1CCC1	1567290547	1170669148	/nfs/dbraw/zinc/66/91/48/1170669148.db2.gz	QPTQWWLTURWJHR-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1C[C@@H]1C#N	1565776808	1170669205	/nfs/dbraw/zinc/66/92/05/1170669205.db2.gz	QREJEZXVBNDOKQ-BWZBUEFSSA-N	0	0	177.207	0.422	10	30		ACEERN
C[C@@H](C#N)CNC(=O)CCCCCO	1565775574	1170669213	/nfs/dbraw/zinc/66/92/13/1170669213.db2.gz	DXGSOUAHQPFMCJ-VIFPVBQESA-N	0	0	198.266	0.815	10	30		ACEERN
C=C(CO)C(=O)N1CCC(F)(F)C1	1567003508	1170669225	/nfs/dbraw/zinc/66/92/25/1170669225.db2.gz	SIHYVOWZOXVSKW-UHFFFAOYSA-N	0	0	191.177	0.403	10	30		ACEERN
C=C(CO)C(=O)N1CCCOC[C@H]1C	1566614441	1170669309	/nfs/dbraw/zinc/66/93/09/1170669309.db2.gz	FDXWBTLUIQGGRK-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ncc[nH]1	1565902366	1170669328	/nfs/dbraw/zinc/66/93/28/1170669328.db2.gz	QBPOMNYKTARFLE-UHFFFAOYSA-N	0	0	187.202	0.118	10	30		ACEERN
CC#CCNC(=O)/C=C/[C@H]1CCOC1	1567047228	1170669366	/nfs/dbraw/zinc/66/93/66/1170669366.db2.gz	UXCNEYXPHQZZNG-YEZKRMTDSA-N	0	0	193.246	0.719	10	30		ACEERN
C=C(CO)C(=O)NCC1(C)CC1	1566203372	1170669423	/nfs/dbraw/zinc/66/94/23/1170669423.db2.gz	UTOAINTXEIFYBB-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
CC(C)(O)CNC(=O)[C@@H]1C[C@@H]1C#N	1566028116	1170669454	/nfs/dbraw/zinc/66/94/54/1170669454.db2.gz	JUCGBSNJCZGZOO-RNFRBKRXSA-N	0	0	182.223	0.033	10	30		ACEERN
C[C@@H](CO)NC(=O)C#CC(C)(C)C	1566531967	1170669492	/nfs/dbraw/zinc/66/94/92/1170669492.db2.gz	TXAYLAXCKHKVBQ-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C=C[C@H](C)NC(=O)Cn1ccnc1C	1566391139	1170669526	/nfs/dbraw/zinc/66/95/26/1170669526.db2.gz	ZRAJYUSJNQFFBM-QMMMGPOBSA-N	0	0	193.250	0.882	10	30		ACEERN
CC#CCNC(=O)c1cc(=O)cc[nH]1	1567047419	1170669617	/nfs/dbraw/zinc/66/96/17/1170669617.db2.gz	XPOUQFISSWNACG-UHFFFAOYSA-N	0	0	190.202	0.128	10	30		ACEERN
O=C(C#CC1CC1)N1CC(F)C1	1566784561	1170669654	/nfs/dbraw/zinc/66/96/54/1170669654.db2.gz	NIKUKSYXGKFWIG-UHFFFAOYSA-N	0	0	167.183	0.580	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1ns[nH]c1=O	1566390293	1170669990	/nfs/dbraw/zinc/66/99/90/1170669990.db2.gz	AFVXZNCCVDXYBR-SCSAIBSYSA-N	0	0	199.235	0.548	10	30		ACEERN
CCC(=O)NC[C@@H](NCC#N)C1CC1	1566701386	1170670164	/nfs/dbraw/zinc/67/01/64/1170670164.db2.gz	CEYQFQVOKJBPBX-SECBINFHSA-N	0	0	195.266	0.404	10	30		ACEERN
CC(C)(C)C#CC(=O)N1CC[C@H](O)C1	1566243091	1170670181	/nfs/dbraw/zinc/67/01/81/1170670181.db2.gz	RKCOQMBGCWOLKF-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
C[C@@H](O)CCNC(=O)C#CC1CC1	1566363530	1170670222	/nfs/dbraw/zinc/67/02/22/1170670222.db2.gz	MEKWDYGGBYIXNS-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C[C@H](C)NC(=O)c1ns[nH]c1=O	1566390292	1170670266	/nfs/dbraw/zinc/67/02/66/1170670266.db2.gz	AFVXZNCCVDXYBR-BYPYZUCNSA-N	0	0	199.235	0.548	10	30		ACEERN
CC[C@](C)(CO)NC(=O)[C@@H]1C[C@@H]1C#N	1567239566	1170670366	/nfs/dbraw/zinc/67/03/66/1170670366.db2.gz	BDYIIXQJJGUZRY-NQMVMOMDSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC(=O)C1CC1	1566780440	1170670400	/nfs/dbraw/zinc/67/04/00/1170670400.db2.gz	FPSBZVKIPVMFRI-HTQZYQBOSA-N	0	0	192.218	0.241	10	30		ACEERN
C=C(CO)C(=O)N(C)CCOCC	1566875882	1170670412	/nfs/dbraw/zinc/67/04/12/1170670412.db2.gz	JIGAFZNQKFOWLM-UHFFFAOYSA-N	0	0	187.239	0.030	10	30		ACEERN
C=C(CO)C(=O)N1CCCOC[C@@H]1C	1566614449	1170670481	/nfs/dbraw/zinc/67/04/81/1170670481.db2.gz	FDXWBTLUIQGGRK-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
C=CC(C)(C)C(=O)NCCC(=O)NC	1565790532	1170670512	/nfs/dbraw/zinc/67/05/12/1170670512.db2.gz	XMVGNUWFPKLBPX-UHFFFAOYSA-N	0	0	198.266	0.451	10	30		ACEERN
C[C@H](CCCO)NC(=O)[C@@H]1C[C@@H]1C#N	1566366911	1170670767	/nfs/dbraw/zinc/67/07/67/1170670767.db2.gz	UWWOZWOHNYFIOY-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H](C)C(N)=O	1567428370	1170670785	/nfs/dbraw/zinc/67/07/85/1170670785.db2.gz	AZUCCYQMBKGJCB-ZCFIWIBFSA-N	0	0	184.239	0.189	10	30		ACEERN
CCC(=O)CNC(=O)C#CC1CC1	1566467619	1170670800	/nfs/dbraw/zinc/67/08/00/1170670800.db2.gz	ZPXIFWVCPSMGQZ-UHFFFAOYSA-N	0	0	179.219	0.495	10	30		ACEERN
C[C@H](C#N)CNC(=O)CCCCCO	1565775573	1170670816	/nfs/dbraw/zinc/67/08/16/1170670816.db2.gz	DXGSOUAHQPFMCJ-SECBINFHSA-N	0	0	198.266	0.815	10	30		ACEERN
CCCCC(=O)NC[C@H](C)NCC#N	1566999106	1170670826	/nfs/dbraw/zinc/67/08/26/1170670826.db2.gz	OATPVPKIYDGVAQ-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
CCC(=O)NC[C@H](NCC#N)C1CC1	1566701387	1170670858	/nfs/dbraw/zinc/67/08/58/1170670858.db2.gz	CEYQFQVOKJBPBX-VIFPVBQESA-N	0	0	195.266	0.404	10	30		ACEERN
CC#CCNC(=O)/C=C\[C@H]1CCOC1	1567047224	1170670972	/nfs/dbraw/zinc/67/09/72/1170670972.db2.gz	UXCNEYXPHQZZNG-LWTINBJPSA-N	0	0	193.246	0.719	10	30		ACEERN
COC1CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1565746247	1170671019	/nfs/dbraw/zinc/67/10/19/1170671019.db2.gz	IDWJERYGFAEOOK-HTRCEHHLSA-N	0	0	180.207	0.003	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)C1CCC1	1567290544	1170671109	/nfs/dbraw/zinc/67/11/09/1170671109.db2.gz	QPTQWWLTURWJHR-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
CCCCC(=O)NC[C@@H](C)NCC#N	1566999103	1170671115	/nfs/dbraw/zinc/67/11/15/1170671115.db2.gz	OATPVPKIYDGVAQ-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
O=C(C#CC1CC1)NCC(=O)C1CC1	1566780032	1170671126	/nfs/dbraw/zinc/67/11/26/1170671126.db2.gz	AFMBDMUZYIXVAE-UHFFFAOYSA-N	0	0	191.230	0.495	10	30		ACEERN
C[C@@H](CCCO)NC(=O)[C@@H]1C[C@@H]1C#N	1566366910	1170671132	/nfs/dbraw/zinc/67/11/32/1170671132.db2.gz	UWWOZWOHNYFIOY-DJLDLDEBSA-N	0	0	196.250	0.423	10	30		ACEERN
CC#CCNC(=O)/C=C/[C@@H]1CCOC1	1567047226	1170671163	/nfs/dbraw/zinc/67/11/63/1170671163.db2.gz	UXCNEYXPHQZZNG-ORAHPGNNSA-N	0	0	193.246	0.719	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cn1ccnc1C	1566391138	1170671222	/nfs/dbraw/zinc/67/12/22/1170671222.db2.gz	ZRAJYUSJNQFFBM-MRVPVSSYSA-N	0	0	193.250	0.882	10	30		ACEERN
CC[C@@](C)(CO)NC(=O)[C@@H]1C[C@@H]1C#N	1567239565	1170671267	/nfs/dbraw/zinc/67/12/67/1170671267.db2.gz	BDYIIXQJJGUZRY-MRTMQBJTSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N1CCCCO1	1567789688	1170671747	/nfs/dbraw/zinc/67/17/47/1170671747.db2.gz	OUGOAZZDKJVBHJ-UHFFFAOYSA-N	0	0	171.196	0.089	10	30		ACEERN
CC(=O)N[C@H](CNCC#N)CC(C)C	1568324345	1170671783	/nfs/dbraw/zinc/67/17/83/1170671783.db2.gz	NBPGOFNZFFTNOF-JTQLQIEISA-N	0	0	197.282	0.650	10	30		ACEERN
CC(=O)N[C@@H](CNCC#N)CC(C)C	1568324346	1170671802	/nfs/dbraw/zinc/67/18/02/1170671802.db2.gz	NBPGOFNZFFTNOF-SNVBAGLBSA-N	0	0	197.282	0.650	10	30		ACEERN
CC#CC[N@@H+](C)C[C@@H](C)NC(=O)CC	1569101720	1170671809	/nfs/dbraw/zinc/67/18/09/1170671809.db2.gz	CSSAJXXXEPSYGC-SNVBAGLBSA-N	0	0	196.294	0.856	10	30		ACEERN
CCN(CCNCC#N)C(=O)C(C)C	1568727543	1170671832	/nfs/dbraw/zinc/67/18/32/1170671832.db2.gz	QSCRKDVRDGWRPE-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
CC[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)[C@@H](C)O	1568994689	1170671919	/nfs/dbraw/zinc/67/19/19/1170671919.db2.gz	BETOWDHYMVSRLC-BGZDPUMWSA-N	0	0	196.250	0.422	10	30		ACEERN
CC(=O)N1CCC[C@@H]1CNCC#N	1568131929	1170671949	/nfs/dbraw/zinc/67/19/49/1170671949.db2.gz	AVMQFNXLSMHRIX-SECBINFHSA-N	0	0	181.239	0.110	10	30		ACEERN
CC#CCN1CC(NC(=O)CCC)C1	1567781515	1170672096	/nfs/dbraw/zinc/67/20/96/1170672096.db2.gz	ZBXDQGIOCATDFA-UHFFFAOYSA-N	0	0	194.278	0.610	10	30		ACEERN
C#CCN(C)C(=O)c1cc(N)ccn1	1567523659	1170672120	/nfs/dbraw/zinc/67/21/20/1170672120.db2.gz	ODKNOPWTHGDEMG-UHFFFAOYSA-N	0	0	189.218	0.369	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/[C@H]1CCOC1	1567919505	1170672219	/nfs/dbraw/zinc/67/22/19/1170672219.db2.gz	FHYIKJZZRZPDGM-AWAZDUCLSA-N	0	0	193.246	0.717	10	30		ACEERN
CC(=O)NC[C@H](NCC#N)C(C)C	1568441158	1170672253	/nfs/dbraw/zinc/67/22/53/1170672253.db2.gz	REVOGMHWEVOZST-VIFPVBQESA-N	0	0	183.255	0.260	10	30		ACEERN
CC[C@@H](C#N)NC(=O)CCCCCO	1567753676	1170672259	/nfs/dbraw/zinc/67/22/59/1170672259.db2.gz	UVOASQHVFSSJDZ-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C\[C@@H]1CCOC1	1567919508	1170672469	/nfs/dbraw/zinc/67/24/69/1170672469.db2.gz	FHYIKJZZRZPDGM-YVDHIRPGSA-N	0	0	193.246	0.717	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NOCC(F)F	1567475775	1170672475	/nfs/dbraw/zinc/67/24/75/1170672475.db2.gz	SMMVVHFUCFVPGN-RFZPGFLSSA-N	0	0	190.149	0.459	10	30		ACEERN
CCCC(=O)NC/C=C\CNCC#N	1568806817	1170672577	/nfs/dbraw/zinc/67/25/77/1170672577.db2.gz	CLKCGCLEUCENLN-ARJAWSKDSA-N	0	0	195.266	0.572	10	30		ACEERN
C#CC[N@@H+](C)CCN(C)C(=O)CC	1568471494	1170672589	/nfs/dbraw/zinc/67/25/89/1170672589.db2.gz	JLXYCKYMGWWZID-UHFFFAOYSA-N	0	0	182.267	0.420	10	30		ACEERN
C#CCN1CC(NC(=O)/C(C)=C/C)C1	1567789333	1170672604	/nfs/dbraw/zinc/67/26/04/1170672604.db2.gz	ZXNWGIGPWACBDB-WEVVVXLNSA-N	0	0	192.262	0.386	10	30		ACEERN
CC[C@@H](NC(=O)[C@@H]1C[C@@H]1C#N)[C@H](C)O	1568994691	1170672649	/nfs/dbraw/zinc/67/26/49/1170672649.db2.gz	BETOWDHYMVSRLC-JQCXWYLXSA-N	0	0	196.250	0.422	10	30		ACEERN
CC#CC[N@@H+](C)C[C@H](C)NC(=O)CC	1569101719	1170672698	/nfs/dbraw/zinc/67/26/98/1170672698.db2.gz	CSSAJXXXEPSYGC-JTQLQIEISA-N	0	0	196.294	0.856	10	30		ACEERN
CC(=O)N[C@@H]1CCC[C@H]1CNCC#N	1568518180	1170672719	/nfs/dbraw/zinc/67/27/19/1170672719.db2.gz	IGMHYKLVSSRUJY-VHSXEESVSA-N	0	0	195.266	0.404	10	30		ACEERN
C=C(CO)C(=O)Nc1cncc(F)c1	1568283415	1170672760	/nfs/dbraw/zinc/67/27/60/1170672760.db2.gz	GSBNXZLKOGLTLQ-UHFFFAOYSA-N	0	0	196.181	0.708	10	30		ACEERN
C=C(CO)C(=O)N1CCC=C(C)C1	1568154888	1170672765	/nfs/dbraw/zinc/67/27/65/1170672765.db2.gz	VNISEBQJQLFVGF-UHFFFAOYSA-N	0	0	181.235	0.714	10	30		ACEERN
CC(C)C(=O)N[C@H](C)CN(C)CC#N	1569105318	1170672773	/nfs/dbraw/zinc/67/27/73/1170672773.db2.gz	NSHGMISOUMHFEO-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
CC(=O)N[C@H]1CCC[C@@H]1CNCC#N	1568518182	1170672792	/nfs/dbraw/zinc/67/27/92/1170672792.db2.gz	IGMHYKLVSSRUJY-ZJUUUORDSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CC[N@@H+](C)C[C@@H](C)NC(=O)C1CC1	1569101944	1170672807	/nfs/dbraw/zinc/67/28/07/1170672807.db2.gz	ICYDXHMEWLMHBQ-SECBINFHSA-N	0	0	194.278	0.466	10	30		ACEERN
CC(=O)NC1(CNCC#N)CCCC1	1567991872	1170672902	/nfs/dbraw/zinc/67/29/02/1170672902.db2.gz	JKCKTRPNMBRZDZ-UHFFFAOYSA-N	0	0	195.266	0.548	10	30		ACEERN
CC(=O)NC[C@@H](NCC#N)C(C)C	1568441157	1170672947	/nfs/dbraw/zinc/67/29/47/1170672947.db2.gz	REVOGMHWEVOZST-SECBINFHSA-N	0	0	183.255	0.260	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)CN(C)CC#N	1569105319	1170673029	/nfs/dbraw/zinc/67/30/29/1170673029.db2.gz	NSHGMISOUMHFEO-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
N#CC1(CNC(=O)C#CC2CC2)CC1	1568229206	1170673048	/nfs/dbraw/zinc/67/30/48/1170673048.db2.gz	SJHYTZQGBYEDTI-UHFFFAOYSA-N	0	0	188.230	0.820	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C\[C@H]1CCOC1	1567919506	1170673085	/nfs/dbraw/zinc/67/30/85/1170673085.db2.gz	FHYIKJZZRZPDGM-NDVXOHMPSA-N	0	0	193.246	0.717	10	30		ACEERN
C#CCN1CC(NC(=O)/C(C)=C\C)C1	1567789332	1170673140	/nfs/dbraw/zinc/67/31/40/1170673140.db2.gz	ZXNWGIGPWACBDB-UITAMQMPSA-N	0	0	192.262	0.386	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)C1CCC1	1568977803	1170673148	/nfs/dbraw/zinc/67/31/48/1170673148.db2.gz	MRWURBFUTKJVQH-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
CC(=O)N[C@H]1CCC[C@H]1CNCC#N	1568518179	1170673151	/nfs/dbraw/zinc/67/31/51/1170673151.db2.gz	IGMHYKLVSSRUJY-UWVGGRQHSA-N	0	0	195.266	0.404	10	30		ACEERN
C=CC(C)(C)C(=O)N(C)CCC(N)=O	1568724507	1170673207	/nfs/dbraw/zinc/67/32/07/1170673207.db2.gz	GPZAJISUFDDOED-UHFFFAOYSA-N	0	0	198.266	0.532	10	30		ACEERN
N#CCCNC(=O)CSC1CC1	1568272432	1170673225	/nfs/dbraw/zinc/67/32/25/1170673225.db2.gz	JAYXAPSSOYSCKD-UHFFFAOYSA-N	0	0	184.264	0.912	10	30		ACEERN
C#CC[N@@H+](C)C[C@H](C)NC(=O)C1CC1	1569101945	1170673229	/nfs/dbraw/zinc/67/32/29/1170673229.db2.gz	ICYDXHMEWLMHBQ-VIFPVBQESA-N	0	0	194.278	0.466	10	30		ACEERN
CC(C)C(=O)NCC1CN(CC#N)C1	1567822995	1170673319	/nfs/dbraw/zinc/67/33/19/1170673319.db2.gz	QYZKUINRYQDDPW-UHFFFAOYSA-N	0	0	195.266	0.214	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/[C@@H]1CCOC1	1567919507	1170673380	/nfs/dbraw/zinc/67/33/80/1170673380.db2.gz	FHYIKJZZRZPDGM-OCIBVNFRSA-N	0	0	193.246	0.717	10	30		ACEERN
C#CCC[N@@H+](C)CCN(C)C(=O)CC	1568471291	1170673453	/nfs/dbraw/zinc/67/34/53/1170673453.db2.gz	FSAYOFRAVXQLDO-UHFFFAOYSA-N	0	0	196.294	0.810	10	30		ACEERN
CC(=O)N[C@@H]1CCC[C@@H]1CNCC#N	1568518174	1170673493	/nfs/dbraw/zinc/67/34/93/1170673493.db2.gz	IGMHYKLVSSRUJY-NXEZZACHSA-N	0	0	195.266	0.404	10	30		ACEERN
C=C(C)CNC(=O)c1cc(=O)cc[nH]1	1567832821	1170673591	/nfs/dbraw/zinc/67/35/91/1170673591.db2.gz	WYPYITHYWKRCLU-UHFFFAOYSA-N	0	0	192.218	0.681	10	30		ACEERN
CCCC(=O)NC/C=C/CNCC#N	1568806818	1170673788	/nfs/dbraw/zinc/67/37/88/1170673788.db2.gz	CLKCGCLEUCENLN-ONEGZZNKSA-N	0	0	195.266	0.572	10	30		ACEERN
N#CCCNC(=O)C#CC1CC1	1568272698	1170673795	/nfs/dbraw/zinc/67/37/95/1170673795.db2.gz	PXEGIQSLXBZYNE-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CN(CCCCO)C(=O)C#CC1CC1	1567635158	1170673820	/nfs/dbraw/zinc/67/38/20/1170673820.db2.gz	AVIBBYTYYQPYNL-UHFFFAOYSA-N	0	0	195.262	0.631	10	30		ACEERN
CC[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)[C@H](C)O	1568994692	1170673854	/nfs/dbraw/zinc/67/38/54/1170673854.db2.gz	BETOWDHYMVSRLC-KDXUFGMBSA-N	0	0	196.250	0.422	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(=O)cc[nH]1	1567919841	1170673866	/nfs/dbraw/zinc/67/38/66/1170673866.db2.gz	OYZBDDVODBLFDR-ZETCQYMHSA-N	0	0	190.202	0.126	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(=O)cc[nH]1	1567919840	1170673872	/nfs/dbraw/zinc/67/38/72/1170673872.db2.gz	OYZBDDVODBLFDR-SSDOTTSWSA-N	0	0	190.202	0.126	10	30		ACEERN
CC[C@@H](NC(=O)[C@@H]1C[C@@H]1C#N)[C@@H](C)O	1568994690	1170673878	/nfs/dbraw/zinc/67/38/78/1170673878.db2.gz	BETOWDHYMVSRLC-FNCVBFRFSA-N	0	0	196.250	0.422	10	30		ACEERN
C=C(C)CNC(=O)c1n[nH]cc1F	1567832591	1170673888	/nfs/dbraw/zinc/67/38/88/1170673888.db2.gz	UJRANCGKOGANES-UHFFFAOYSA-N	0	0	183.186	0.855	10	30		ACEERN
CON=CC(=O)Nc1cncc(F)c1	1568283767	1170673931	/nfs/dbraw/zinc/67/39/31/1170673931.db2.gz	UODRHBBHLMDVJN-UHFFFAOYSA-N	0	0	197.169	0.791	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H]1COC[C@H]1O	1569144548	1170674281	/nfs/dbraw/zinc/67/42/81/1170674281.db2.gz	BQMUHHWHFRBNSP-HTQZYQBOSA-N	0	0	199.250	0.075	10	30		ACEERN
C=CCONC(=O)c1cc(C#N)c[nH]1	1569150507	1170674303	/nfs/dbraw/zinc/67/43/03/1170674303.db2.gz	BTKJXGVMUSKGEZ-UHFFFAOYSA-N	0	0	191.190	0.734	10	30		ACEERN
C=CCONC(=O)c1ncoc1C	1569150625	1170674382	/nfs/dbraw/zinc/67/43/82/1170674382.db2.gz	HIFXCRQMOIVKEF-UHFFFAOYSA-N	0	0	182.179	0.830	10	30		ACEERN
C=CCONC(=O)[C@H]1CCOC[C@H]1C	1569150567	1170674418	/nfs/dbraw/zinc/67/44/18/1170674418.db2.gz	DYYGQHACCUSCCC-BDAKNGLRSA-N	0	0	199.250	0.893	10	30		ACEERN
C=CCONC(=O)c1ccn(C)n1	1569150506	1170674449	/nfs/dbraw/zinc/67/44/49/1170674449.db2.gz	BTHUEGPYEISPOP-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
C=CCONC(=O)[C@@H]1CCOC[C@H]1C	1569150570	1170674470	/nfs/dbraw/zinc/67/44/70/1170674470.db2.gz	DYYGQHACCUSCCC-RKDXNWHRSA-N	0	0	199.250	0.893	10	30		ACEERN
C=CCONC(=O)c1cncnc1C	1569150774	1170674476	/nfs/dbraw/zinc/67/44/76/1170674476.db2.gz	LZLKGIOCPALHMZ-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C=CCONC(=O)c1ccc[n+]([O-])c1	1569147537	1170674503	/nfs/dbraw/zinc/67/45/03/1170674503.db2.gz	BYCGTOWTXDHVIK-UHFFFAOYSA-N	0	0	194.190	0.167	10	30		ACEERN
C=CCONC(=O)c1cnn(C)c1	1569148101	1170674537	/nfs/dbraw/zinc/67/45/37/1170674537.db2.gz	ZCFQBUUSKFXGOO-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
C=CCONC(=O)/C=C/[C@@H]1CCOC1	1569150561	1170674552	/nfs/dbraw/zinc/67/45/52/1170674552.db2.gz	DXGXBVAEUJROGG-CDAZIORVSA-N	0	0	197.234	0.813	10	30		ACEERN
C=CCONC(=O)/C=C\[C@@H]1CCOC1	1569150564	1170674560	/nfs/dbraw/zinc/67/45/60/1170674560.db2.gz	DXGXBVAEUJROGG-ZBJFTSOASA-N	0	0	197.234	0.813	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)CC#N	1569207517	1170674565	/nfs/dbraw/zinc/67/45/65/1170674565.db2.gz	JGNLEQCHLVALNP-SFYZADRCSA-N	0	0	180.207	0.360	10	30		ACEERN
C=CCONC(=O)/C=C/[C@H]1CCOC1	1569150562	1170674575	/nfs/dbraw/zinc/67/45/75/1170674575.db2.gz	DXGXBVAEUJROGG-NWALNABHSA-N	0	0	197.234	0.813	10	30		ACEERN
C=CCONC(=O)/C=C\[C@H]1CCOC1	1569150563	1170674593	/nfs/dbraw/zinc/67/45/93/1170674593.db2.gz	DXGXBVAEUJROGG-TYRPZCRBSA-N	0	0	197.234	0.813	10	30		ACEERN
C=CCONC(=O)[C@H]1CCOC[C@@H]1C	1569150569	1170674608	/nfs/dbraw/zinc/67/46/08/1170674608.db2.gz	DYYGQHACCUSCCC-IUCAKERBSA-N	0	0	199.250	0.893	10	30		ACEERN
C=CCONC(=O)CCn1ccnc1	1569151112	1170674635	/nfs/dbraw/zinc/67/46/35/1170674635.db2.gz	ZIGHBFAGAFBMOJ-UHFFFAOYSA-N	0	0	195.222	0.507	10	30		ACEERN
CN(CCCNCC#N)C(=O)C1CC1	1569172966	1170674653	/nfs/dbraw/zinc/67/46/53/1170674653.db2.gz	FWWVLTLCNDAHCD-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
C=CCONC(=O)c1nccs1	1569150760	1170674656	/nfs/dbraw/zinc/67/46/56/1170674656.db2.gz	LQVVFHZZOKTICW-UHFFFAOYSA-N	0	0	184.220	0.991	10	30		ACEERN
C=CCONC(=O)[C@@H]1CCOC[C@@H]1C	1569150568	1170674666	/nfs/dbraw/zinc/67/46/66/1170674666.db2.gz	DYYGQHACCUSCCC-DTWKUNHWSA-N	0	0	199.250	0.893	10	30		ACEERN
N#CCNC(=O)c1csc(C#N)c1	1584455895	1170763605	/nfs/dbraw/zinc/76/36/05/1170763605.db2.gz	JYLSZMPNXCQRFW-UHFFFAOYSA-N	0	0	191.215	0.873	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C\[C@@H]1CCOC1	1584982995	1170763744	/nfs/dbraw/zinc/76/37/44/1170763744.db2.gz	NQIDGOJNDIAZPV-NFLJOPSSSA-N	0	0	194.234	0.607	10	30		ACEERN
C[C@H](NC(=O)[C@@H]1C[C@@H]1C#N)C(F)F	1583350345	1170763782	/nfs/dbraw/zinc/76/37/82/1170763782.db2.gz	DKNBSCKLEPUYSN-KVQBGUIXSA-N	0	0	188.177	0.916	10	30		ACEERN
C=C1CN(C(=O)c2ccc(C=O)[nH]2)C1	1584283322	1170763796	/nfs/dbraw/zinc/76/37/96/1170763796.db2.gz	RFGYSULOPUKVMM-UHFFFAOYSA-N	0	0	190.202	0.839	10	30		ACEERN
C=C1CN(C(=O)C#CC)C1	1584283192	1170764035	/nfs/dbraw/zinc/76/40/35/1170764035.db2.gz	MQJWTLDQVWGTEY-UHFFFAOYSA-N	0	0	135.166	0.408	10	30		ACEERN
N#CCNC(=O)C#CC1CC1	1584460432	1170764072	/nfs/dbraw/zinc/76/40/72/1170764072.db2.gz	IVYDPAZEYPCWLO-UHFFFAOYSA-N	0	0	148.165	0.040	10	30		ACEERN
C[C@@H](NC(=O)[C@@H]1C[C@@H]1C#N)C(F)F	1583350344	1170764118	/nfs/dbraw/zinc/76/41/18/1170764118.db2.gz	DKNBSCKLEPUYSN-HSUXUTPPSA-N	0	0	188.177	0.916	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1583183891	1170764248	/nfs/dbraw/zinc/76/42/48/1170764248.db2.gz	BSWLZFUPANROTJ-PHDIDXHHSA-N	0	0	197.194	0.070	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C/[C@@H]1CCOC1	1584982992	1170764272	/nfs/dbraw/zinc/76/42/72/1170764272.db2.gz	NQIDGOJNDIAZPV-AHQHDXANSA-N	0	0	194.234	0.607	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cnc(C)nc1	1584806372	1170764291	/nfs/dbraw/zinc/76/42/91/1170764291.db2.gz	LLSXOVJUIDMDSQ-MRVPVSSYSA-N	0	0	193.206	0.270	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H]1CCCOC1	1583087059	1170764308	/nfs/dbraw/zinc/76/43/08/1170764308.db2.gz	ZQCSVMWVQHVTIS-IWSPIJDZSA-N	0	0	194.234	0.441	10	30		ACEERN
C#CCO[C@H](C)C(=O)N(C)CC#N	1583980457	1170764377	/nfs/dbraw/zinc/76/43/77/1170764377.db2.gz	FYGFVDUBICNGCD-MRVPVSSYSA-N	0	0	180.207	0.007	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C/[C@H]1CCOC1	1584982993	1170764606	/nfs/dbraw/zinc/76/46/06/1170764606.db2.gz	NQIDGOJNDIAZPV-JKRGSOBMSA-N	0	0	194.234	0.607	10	30		ACEERN
C=C(CO)C(=O)NCC1CCOCC1	1584356028	1170764738	/nfs/dbraw/zinc/76/47/38/1170764738.db2.gz	AHQZETDXTWTBIU-UHFFFAOYSA-N	0	0	199.250	0.078	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C\[C@H]1CCOC1	1584982994	1170764942	/nfs/dbraw/zinc/76/49/42/1170764942.db2.gz	NQIDGOJNDIAZPV-KAAOYLEMSA-N	0	0	194.234	0.607	10	30		ACEERN
C=C(CO)C(=O)NCc1cc(C)on1	1583150028	1170764968	/nfs/dbraw/zinc/76/49/68/1170764968.db2.gz	TZXUYARXDZTZTJ-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1cnccn1	1583409278	1170765195	/nfs/dbraw/zinc/76/51/95/1170765195.db2.gz	YBSZTGPHQUFRHV-ZETCQYMHSA-N	0	0	193.206	0.713	10	30		ACEERN
CN(CCC#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1583559089	1170765245	/nfs/dbraw/zinc/76/52/45/1170765245.db2.gz	UTOHFDKFEYAACW-RNFRBKRXSA-N	0	0	197.194	0.024	10	30		ACEERN
Cc1cnc(F)c(C(=O)NCC#N)c1	1584461461	1170765327	/nfs/dbraw/zinc/76/53/27/1170765327.db2.gz	ZEJDDYYJVYOBLF-UHFFFAOYSA-N	0	0	193.181	0.783	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1cncnc1	1583408789	1170765337	/nfs/dbraw/zinc/76/53/37/1170765337.db2.gz	RNFKPDITTBETGX-SSDOTTSWSA-N	0	0	193.206	0.713	10	30		ACEERN
CS(C)(=O)=NC(=O)[C@@H]1C[C@@H]1C#N	1584702863	1170765434	/nfs/dbraw/zinc/76/54/34/1170765434.db2.gz	PMKHSZZNIAZVJT-PHDIDXHHSA-N	0	0	186.236	0.400	10	30		ACEERN
C=C(CC)C(=O)NCC#N	1584461363	1170765493	/nfs/dbraw/zinc/76/54/93/1170765493.db2.gz	VSVIWSKDVZJQRF-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
CON=CC(=O)N[C@@H](C#N)CC(C)C	1584235019	1170765509	/nfs/dbraw/zinc/76/55/09/1170765509.db2.gz	VZXBHUCKELLKEH-MRVPVSSYSA-N	0	0	197.238	0.673	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@H](C#N)CC	1585306236	1170765547	/nfs/dbraw/zinc/76/55/47/1170765547.db2.gz	PRFFRKSKHWDKNC-IUCAKERBSA-N	0	0	194.234	0.443	10	30		ACEERN
C=C1CN(C(=O)c2cncnc2)C1	1584283468	1170765528	/nfs/dbraw/zinc/76/55/28/1170765528.db2.gz	YKXUUVMWXCSQNL-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
C=C1CN(C(=O)C[C@H]2COC(=O)C2)C1	1584283482	1170765653	/nfs/dbraw/zinc/76/56/53/1170765653.db2.gz	YTNBPOROKYKXRI-MRVPVSSYSA-N	0	0	195.218	0.338	10	30		ACEERN
N#CC1(NC(=O)C#CC2CC2)CCC1	1583555316	1170765664	/nfs/dbraw/zinc/76/56/64/1170765664.db2.gz	ABCZGCKDLWLQPA-UHFFFAOYSA-N	0	0	188.230	0.962	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N(C)CC#N	1583980458	1170765694	/nfs/dbraw/zinc/76/56/94/1170765694.db2.gz	FYGFVDUBICNGCD-QMMMGPOBSA-N	0	0	180.207	0.007	10	30		ACEERN
C=C(C)CONC(=O)c1ccnnc1	1583438734	1170765714	/nfs/dbraw/zinc/76/57/14/1170765714.db2.gz	IKJZMSMONGGOQH-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cnc(C)nc1	1584806373	1170765797	/nfs/dbraw/zinc/76/57/97/1170765797.db2.gz	LLSXOVJUIDMDSQ-QMMMGPOBSA-N	0	0	193.206	0.270	10	30		ACEERN
CC[C@@H](CNC(=O)[C@@H]1C[C@@H]1C#N)OC	1583048802	1170765915	/nfs/dbraw/zinc/76/59/15/1170765915.db2.gz	PWJBBBNNKKBRHS-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
Cn1nc(C(=O)NCC#N)cc1Cl	1584460985	1170765971	/nfs/dbraw/zinc/76/59/71/1170765971.db2.gz	PPSHUBOFWHJBEK-UHFFFAOYSA-N	0	0	198.613	0.327	10	30		ACEERN
COC[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1583371070	1170766017	/nfs/dbraw/zinc/76/60/17/1170766017.db2.gz	DDNZWWHYDCANRR-XLPZGREQSA-N	0	0	182.223	0.297	10	30		ACEERN
CC[C@H](CNC(=O)[C@@H]1C[C@@H]1C#N)OC	1583048806	1170766087	/nfs/dbraw/zinc/76/60/87/1170766087.db2.gz	PWJBBBNNKKBRHS-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
CC/C(C)=C\C(=O)NCC#N	1584456454	1170766099	/nfs/dbraw/zinc/76/60/99/1170766099.db2.gz	UKSRKIVWTFRXQP-SREVYHEPSA-N	0	0	152.197	0.982	10	30		ACEERN
C=C1CN(C(=O)c2ccc[nH]c2=O)C1	1584283440	1170766146	/nfs/dbraw/zinc/76/61/46/1170766146.db2.gz	XDZZZGKZWKTNOA-UHFFFAOYSA-N	0	0	190.202	0.799	10	30		ACEERN
N#CCNC(=O)c1ccc(F)c(O)c1	1584461126	1170766252	/nfs/dbraw/zinc/76/62/52/1170766252.db2.gz	SHFPIQCGDMILCC-UHFFFAOYSA-N	0	0	194.165	0.785	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1(C#N)CC1	1583184194	1170766323	/nfs/dbraw/zinc/76/63/23/1170766323.db2.gz	IGOKZVWGTIJUGY-RNFRBKRXSA-N	0	0	175.191	0.318	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1cnccn1	1583409277	1170766419	/nfs/dbraw/zinc/76/64/19/1170766419.db2.gz	YBSZTGPHQUFRHV-SSDOTTSWSA-N	0	0	193.206	0.713	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@H](C#N)CC	1585306235	1170766624	/nfs/dbraw/zinc/76/66/24/1170766624.db2.gz	PRFFRKSKHWDKNC-BDAKNGLRSA-N	0	0	194.234	0.443	10	30		ACEERN
COCC1(C(=O)NCC#N)CCCC1	1584461464	1170766794	/nfs/dbraw/zinc/76/67/94/1170766794.db2.gz	ZFHHYSMXAGXJBN-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1cncnc1	1583408791	1170766828	/nfs/dbraw/zinc/76/68/28/1170766828.db2.gz	RNFKPDITTBETGX-ZETCQYMHSA-N	0	0	193.206	0.713	10	30		ACEERN
C=C1CN(C(=O)C[C@@H]2COC(=O)C2)C1	1584283483	1170766873	/nfs/dbraw/zinc/76/68/73/1170766873.db2.gz	YTNBPOROKYKXRI-QMMMGPOBSA-N	0	0	195.218	0.338	10	30		ACEERN
CON=CC(=O)N[C@H](C#N)CC(C)C	1584235024	1170766912	/nfs/dbraw/zinc/76/69/12/1170766912.db2.gz	VZXBHUCKELLKEH-QMMMGPOBSA-N	0	0	197.238	0.673	10	30		ACEERN
C=C(CO)C(=O)NCc1ccn(C)c1	1587635394	1170767530	/nfs/dbraw/zinc/76/75/30/1170767530.db2.gz	KCSYFSNHOGNNBI-UHFFFAOYSA-N	0	0	194.234	0.190	10	30		ACEERN
C#CCCCC(=O)N1NC(=O)C[C@@H]1C	1588104705	1170767644	/nfs/dbraw/zinc/76/76/44/1170767644.db2.gz	XBRHRRIQIRMVFV-QMMMGPOBSA-N	0	0	194.234	0.442	10	30		ACEERN
CCONC(=O)c1ccc(C#N)n1C	1587850810	1170767975	/nfs/dbraw/zinc/76/79/75/1170767975.db2.gz	CJFYFHXHZSKGBA-UHFFFAOYSA-N	0	0	193.206	0.578	10	30		ACEERN
C[C@H](CC#N)C(=O)N1NC(=O)C[C@H]1C	1588103554	1170767999	/nfs/dbraw/zinc/76/79/99/1170767999.db2.gz	GLHVKNORUMBUGZ-RNFRBKRXSA-N	0	0	195.222	0.188	10	30		ACEERN
C#CCCCC(=O)N1NC(=O)C[C@H]1C	1588104704	1170768071	/nfs/dbraw/zinc/76/80/71/1170768071.db2.gz	XBRHRRIQIRMVFV-MRVPVSSYSA-N	0	0	194.234	0.442	10	30		ACEERN
CON(C)C(=O)c1ccc(C#N)n1C	1587910135	1170768098	/nfs/dbraw/zinc/76/80/98/1170768098.db2.gz	GLHGUIWGAFYVNF-UHFFFAOYSA-N	0	0	193.206	0.530	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1NC(=O)C[C@H]1C	1588103553	1170768135	/nfs/dbraw/zinc/76/81/35/1170768135.db2.gz	GLHVKNORUMBUGZ-NKWVEPMBSA-N	0	0	195.222	0.188	10	30		ACEERN
CCOc1n[nH]c(NC(=O)CC#N)n1	1587744209	1170768202	/nfs/dbraw/zinc/76/82/02/1170768202.db2.gz	MAFNUIOGGQDDRI-UHFFFAOYSA-N	0	0	195.182	0.056	10	30		ACEERN
C[C@H]1CC(=O)NN1C(=O)[C@H](C)CC#N	1588103555	1170768251	/nfs/dbraw/zinc/76/82/51/1170768251.db2.gz	GLHVKNORUMBUGZ-RQJHMYQMSA-N	0	0	195.222	0.188	10	30		ACEERN
C=CC(C)(C)C(=O)NCC(=O)N(C)C	1587691369	1170768262	/nfs/dbraw/zinc/76/82/62/1170768262.db2.gz	SPZKOLWWHVABHD-UHFFFAOYSA-N	0	0	198.266	0.403	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](C)[C@@H]1C	1587741359	1170768359	/nfs/dbraw/zinc/76/83/59/1170768359.db2.gz	TUXFLDWKNAWFMF-APPZFPTMSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](C)[C@@H]1C	1587741366	1170768389	/nfs/dbraw/zinc/76/83/89/1170768389.db2.gz	TUXFLDWKNAWFMF-CBAPKCEASA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(CO)C(=O)N1C2CCC1CC2	1587934019	1170768402	/nfs/dbraw/zinc/76/84/02/1170768402.db2.gz	DROYWMGJEZZNEZ-UHFFFAOYSA-N	0	0	181.235	0.688	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1NC(=O)C[C@@H]1C	1588103552	1170768458	/nfs/dbraw/zinc/76/84/58/1170768458.db2.gz	GLHVKNORUMBUGZ-BQBZGAKWSA-N	0	0	195.222	0.188	10	30		ACEERN
CONC(=O)c1cc(C#N)ccc1F	1588186648	1170768493	/nfs/dbraw/zinc/76/84/93/1170768493.db2.gz	CZMXCUPIWUKUJA-UHFFFAOYSA-N	0	0	194.165	0.989	10	30		ACEERN
C#Cc1ccc(CNC(=O)CO)cc1	1587972504	1170768479	/nfs/dbraw/zinc/76/84/79/1170768479.db2.gz	VCVKADDWFBZOIQ-UHFFFAOYSA-N	0	0	189.214	0.276	10	30		ACEERN
C=C(CO)C(=O)Nc1ccccn1	1587872066	1170768515	/nfs/dbraw/zinc/76/85/15/1170768515.db2.gz	VSXVLYLSPCGYEJ-UHFFFAOYSA-N	0	0	178.191	0.569	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)N(C)C	1588151195	1170768541	/nfs/dbraw/zinc/76/85/41/1170768541.db2.gz	WUJPACLWBJHANC-UHFFFAOYSA-N	0	0	185.223	0.584	10	30		ACEERN
CON=CC(=O)Nc1ccsn1	1588201826	1170768554	/nfs/dbraw/zinc/76/85/54/1170768554.db2.gz	NQABCBMQQTWBQI-UHFFFAOYSA-N	0	0	185.208	0.714	10	30		ACEERN
C[C@@H]1CC(=O)NN1C(=O)C#CC1CC1	1588103257	1170768815	/nfs/dbraw/zinc/76/88/15/1170768815.db2.gz	BKQWFJUUFMTCGC-SSDOTTSWSA-N	0	0	192.218	0.052	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](C)[C@H]1C	1587741367	1170768879	/nfs/dbraw/zinc/76/88/79/1170768879.db2.gz	TUXFLDWKNAWFMF-IONNQARKSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](C)[C@H]1C	1587741368	1170768971	/nfs/dbraw/zinc/76/89/71/1170768971.db2.gz	TUXFLDWKNAWFMF-VXNVDRBHSA-N	0	0	183.251	0.792	10	30		ACEERN
C[C@H]1CC(=O)NN1C(=O)C#CC1CC1	1588103258	1170769137	/nfs/dbraw/zinc/76/91/37/1170769137.db2.gz	BKQWFJUUFMTCGC-ZETCQYMHSA-N	0	0	192.218	0.052	10	30		ACEERN
COC[C@@H](C)CNC(=O)[C@@H]1C[C@@H]1C#N	1597908240	1170769430	/nfs/dbraw/zinc/76/94/30/1170769430.db2.gz	MIQUHTPDGMMVAV-DJLDLDEBSA-N	0	0	196.250	0.545	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N1CC(F)C1	1597357471	1170769689	/nfs/dbraw/zinc/76/96/89/1170769689.db2.gz	YJMYNOKNUFBYDW-BDAKNGLRSA-N	0	0	199.225	0.758	10	30		ACEERN
CC#CCNC(=O)c1c(C)cnn1C	1598057858	1170769752	/nfs/dbraw/zinc/76/97/52/1170769752.db2.gz	MGGMMROFFDWTMM-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
CON=CC(=O)N(CC#N)C1CC1	1597713479	1170769821	/nfs/dbraw/zinc/76/98/21/1170769821.db2.gz	RBFQLCMJOJXEJP-UHFFFAOYSA-N	0	0	181.195	0.133	10	30		ACEERN
CC#CCNC(=O)c1coc(C=O)c1	1598057824	1170769835	/nfs/dbraw/zinc/76/98/35/1170769835.db2.gz	LHGWMUHORPNGAM-UHFFFAOYSA-N	0	0	191.186	0.845	10	30		ACEERN
CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1597554986	1170770035	/nfs/dbraw/zinc/77/00/35/1170770035.db2.gz	WQMQHPLHPIEHEO-BWZBUEFSSA-N	0	0	182.223	0.033	10	30		ACEERN
CON=CC(=O)N(C)CCC(C)=O	1596332353	1170770077	/nfs/dbraw/zinc/77/00/77/1170770077.db2.gz	OPZXRVBHNHNXEU-UHFFFAOYSA-N	0	0	186.211	0.056	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1CCN1CC	1597829096	1170770087	/nfs/dbraw/zinc/77/00/87/1170770087.db2.gz	AYFBXXXTFSWUDJ-JTQLQIEISA-N	0	0	194.278	0.610	10	30		ACEERN
C=CC(C)(C)C(=O)NCc1nc[nH]n1	1597712507	1170770279	/nfs/dbraw/zinc/77/02/79/1170770279.db2.gz	CTRXCTLMDXTBJA-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cc(=O)[nH]cn1	1595937589	1170770619	/nfs/dbraw/zinc/77/06/19/1170770619.db2.gz	IIGMAZUXANBCDB-LURJTMIESA-N	0	0	193.206	0.487	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H](C)C(=O)NC	1596194257	1170770644	/nfs/dbraw/zinc/77/06/44/1170770644.db2.gz	CKKYFFQYRHSPNF-ZETCQYMHSA-N	0	0	198.266	0.449	10	30		ACEERN
CC#CCCNC(=O)[C@H]1CCN1CC	1597829097	1170770669	/nfs/dbraw/zinc/77/06/69/1170770669.db2.gz	AYFBXXXTFSWUDJ-SNVBAGLBSA-N	0	0	194.278	0.610	10	30		ACEERN
C=C(CO)C(=O)N1CCC=C(F)C1	1597734478	1170770807	/nfs/dbraw/zinc/77/08/07/1170770807.db2.gz	DTKYJHOISCCYDL-UHFFFAOYSA-N	0	0	185.198	0.621	10	30		ACEERN
C=CCOCC(=O)Nc1nccn1C	1597609693	1170770857	/nfs/dbraw/zinc/77/08/57/1170770857.db2.gz	OXSNGXUFOAMHTE-UHFFFAOYSA-N	0	0	195.222	0.561	10	30		ACEERN
C=C(CC)C(=O)Nc1cnnn1C	1597782410	1170770869	/nfs/dbraw/zinc/77/08/69/1170770869.db2.gz	GFOAOSCTYTWBKB-UHFFFAOYSA-N	0	0	180.211	0.720	10	30		ACEERN
C=CC(C)(C)C(=O)NCCCC(N)=O	1595898726	1170770890	/nfs/dbraw/zinc/77/08/90/1170770890.db2.gz	JFAXYKQKSYFWDH-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1CCCOC1	1596151698	1170771043	/nfs/dbraw/zinc/77/10/43/1170771043.db2.gz	ZQCSVMWVQHVTIS-HRDYMLBCSA-N	0	0	194.234	0.441	10	30		ACEERN
CC[C@H](CCO)NC(=O)C#CC1CC1	1595992709	1170771210	/nfs/dbraw/zinc/77/12/10/1170771210.db2.gz	RRIYWFUVQATWFE-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)NCc1cnoc1C	1597828174	1170771341	/nfs/dbraw/zinc/77/13/41/1170771341.db2.gz	KCVFIMREDXISPV-UHFFFAOYSA-N	0	0	178.191	0.623	10	30		ACEERN
Cc1n[nH]nc1NC(=O)[C@@H]1C[C@@H]1C#N	1595425649	1170771418	/nfs/dbraw/zinc/77/14/18/1170771418.db2.gz	GCVYERBIWSWKIA-PHDIDXHHSA-N	0	0	191.194	0.211	10	30		ACEERN
C#CCOCCNC(=O)C#CC1CC1	1597461679	1170771442	/nfs/dbraw/zinc/77/14/42/1170771442.db2.gz	DDUGIGDBFRGLRN-UHFFFAOYSA-N	0	0	191.230	0.166	10	30		ACEERN
CON=CC(=O)N1CC2(CCC2)C1	1595534312	1170771484	/nfs/dbraw/zinc/77/14/84/1170771484.db2.gz	GMBPXIUGIOPAOQ-UHFFFAOYSA-N	0	0	182.223	0.631	10	30		ACEERN
CC[C@@H](CCO)NC(=O)C#CC1CC1	1595992705	1170771492	/nfs/dbraw/zinc/77/14/92/1170771492.db2.gz	RRIYWFUVQATWFE-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CCNC(=O)c1cc(N)ccn1	1598063715	1170771520	/nfs/dbraw/zinc/77/15/20/1170771520.db2.gz	CGFGHQRVLSNFFJ-UHFFFAOYSA-N	0	0	189.218	0.417	10	30		ACEERN
O=C(C#CC1CC1)NC1CCOCC1	1596763767	1170771526	/nfs/dbraw/zinc/77/15/26/1170771526.db2.gz	FPZVPPSRZLVALM-UHFFFAOYSA-N	0	0	193.246	0.695	10	30		ACEERN
CC#CCNC(=O)c1cccnn1	1598057684	1170771611	/nfs/dbraw/zinc/77/16/11/1170771611.db2.gz	IDIMPOCRLYDPEF-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
C=C(CO)C(=O)N1CC=CCC1	1597683014	1170771973	/nfs/dbraw/zinc/77/19/73/1170771973.db2.gz	JDAMJSZCFRALDK-UHFFFAOYSA-N	0	0	167.208	0.323	10	30		ACEERN
C=C(CO)C(=O)NCCC#CC	1597830603	1170772069	/nfs/dbraw/zinc/77/20/69/1170772069.db2.gz	XOZYROFYEAEGPT-UHFFFAOYSA-N	0	0	167.208	0.065	10	30		ACEERN
COC[C@H](C)CNC(=O)[C@@H]1C[C@@H]1C#N	1597908241	1170772262	/nfs/dbraw/zinc/77/22/62/1170772262.db2.gz	MIQUHTPDGMMVAV-IWSPIJDZSA-N	0	0	196.250	0.545	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(=O)[nH]cn1	1595937590	1170772511	/nfs/dbraw/zinc/77/25/11/1170772511.db2.gz	IIGMAZUXANBCDB-ZCFIWIBFSA-N	0	0	193.206	0.487	10	30		ACEERN
C[C@@H]1CC(NC(=O)[C@@H]2C[C@@H]2C#N)=NO1	1602920350	1170786923	/nfs/dbraw/zinc/78/69/23/1170786923.db2.gz	YXJMHAPOSOAGHU-FSDSQADBSA-N	0	0	193.206	0.385	10	30		ACEERN
C[C@H]1CC(NC(=O)[C@@H]2C[C@@H]2C#N)=NO1	1602920351	1170787142	/nfs/dbraw/zinc/78/71/42/1170787142.db2.gz	YXJMHAPOSOAGHU-RRKCRQDMSA-N	0	0	193.206	0.385	10	30		ACEERN
CON=CC(=O)N[C@@H]1C[C@@H]2CC[C@H]1O2	1608095801	1170796377	/nfs/dbraw/zinc/79/63/77/1170796377.db2.gz	GFQDFYNSGREWHO-XLPZGREQSA-N	0	0	198.222	0.055	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)C#CC1CC1	1608081265	1170798264	/nfs/dbraw/zinc/79/82/64/1170798264.db2.gz	YRPOAEUZRWJBEU-JTQLQIEISA-N	0	0	195.262	0.533	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)CCCC#N	1608080858	1170798292	/nfs/dbraw/zinc/79/82/92/1170798292.db2.gz	UIJSIVZABCGNBI-VIFPVBQESA-N	0	0	198.266	0.813	10	30		ACEERN
COCC#CC(=O)Nc1cc(C)on1	1608448845	1170799050	/nfs/dbraw/zinc/79/90/50/1170799050.db2.gz	ZECOHBMFZMHHHH-UHFFFAOYSA-N	0	0	194.190	0.571	10	30		ACEERN
C=C(C)CCC(=O)NN1CCOCC1	1608540961	1170799402	/nfs/dbraw/zinc/79/94/02/1170799402.db2.gz	IPRMKLTWUSSRPT-UHFFFAOYSA-N	0	0	198.266	0.706	10	30		ACEERN
C[C@H]1CCN1c1cnc(C#N)c(C#N)n1	1612864650	1170804648	/nfs/dbraw/zinc/80/46/48/1170804648.db2.gz	UABNOVYQRDOFKJ-ZETCQYMHSA-N	0	0	199.217	0.819	10	30		ACEERN
C=C1CN(c2ncnc3n[nH]cc23)C1	1612597279	1170804672	/nfs/dbraw/zinc/80/46/72/1170804672.db2.gz	AWOXBDRUYRAMSP-UHFFFAOYSA-N	0	0	187.206	0.729	10	30		ACEERN
C#CCNc1cnc(F)cn1	1611725112	1170805222	/nfs/dbraw/zinc/80/52/22/1170805222.db2.gz	PSGAWTNIKCMCAM-UHFFFAOYSA-N	0	0	151.144	0.661	10	30		ACEERN
C[C@@H]1CCN1c1cnc(C#N)c(C#N)n1	1612864649	1170805493	/nfs/dbraw/zinc/80/54/93/1170805493.db2.gz	UABNOVYQRDOFKJ-SSDOTTSWSA-N	0	0	199.217	0.819	10	30		ACEERN
C=CCNc1nccnc1C(N)=O	1611735768	1170805586	/nfs/dbraw/zinc/80/55/86/1170805586.db2.gz	LWJFDECSPGVAQS-UHFFFAOYSA-N	0	0	178.195	0.173	10	30		ACEERN
C#CC(=O)NN1C[C@H]2CCC[C@@H]2C1	1611706108	1170805654	/nfs/dbraw/zinc/80/56/54/1170805654.db2.gz	KMTGBTZYHCLUBC-RKDXNWHRSA-N	0	0	178.235	0.383	10	30		ACEERN
C=CCCN(C)C(=O)[C@H]1C[C@H]1C(N)=O	1616518867	1170805818	/nfs/dbraw/zinc/80/58/18/1170805818.db2.gz	GUWWMGQLSNRFFK-SFYZADRCSA-N	0	0	196.250	0.142	10	30		ACEERN
C=C(C)CNC(=O)c1cc(N)ccn1	1617014801	1170805967	/nfs/dbraw/zinc/80/59/67/1170805967.db2.gz	LDQIHOVBHJBLRH-UHFFFAOYSA-N	0	0	191.234	0.970	10	30		ACEERN
C#CCN(CC#C)CC1=NOCC1	1615607656	1170806031	/nfs/dbraw/zinc/80/60/31/1170806031.db2.gz	MIEZBJHMXHEQOM-UHFFFAOYSA-N	0	0	176.219	0.331	10	30		ACEERN
CC(=O)[C@@](C)(O)CN(C)C[C@@H](C)C#N	1615379417	1170806042	/nfs/dbraw/zinc/80/60/42/1170806042.db2.gz	SLMUOSQYZJUUBM-WPRPVWTQSA-N	0	0	198.266	0.418	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC1(F)F	1617273242	1170806329	/nfs/dbraw/zinc/80/63/29/1170806329.db2.gz	TZDHTTASAMHUCH-LURJTMIESA-N	0	0	173.162	0.781	10	30		ACEERN
CCO/C=C/C(=O)N[C@@H](C#N)C1CC1	1616612852	1170806486	/nfs/dbraw/zinc/80/64/86/1170806486.db2.gz	KZGYTQBPVDXMAO-CYNONHLPSA-N	0	0	194.234	0.955	10	30		ACEERN
CCO/C=C\C(=O)N[C@H](C#N)C1CC1	1616612853	1170806762	/nfs/dbraw/zinc/80/67/62/1170806762.db2.gz	KZGYTQBPVDXMAO-SSJHQANKSA-N	0	0	194.234	0.955	10	30		ACEERN
CC(=O)[C@@](C)(O)CN(C)C[C@H](C)C#N	1615379415	1170806948	/nfs/dbraw/zinc/80/69/48/1170806948.db2.gz	SLMUOSQYZJUUBM-SCZZXKLOSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@H](CC#N)NC(=O)C#CC1CC1	1616985521	1170807272	/nfs/dbraw/zinc/80/72/72/1170807272.db2.gz	HLUSJSKSJWLYOX-MRVPVSSYSA-N	0	0	176.219	0.818	10	30		ACEERN
CCO/C=C\C(=O)N[C@@H](C#N)C1CC1	1616612854	1170807309	/nfs/dbraw/zinc/80/73/09/1170807309.db2.gz	KZGYTQBPVDXMAO-UDIARPCQSA-N	0	0	194.234	0.955	10	30		ACEERN
C=CCN(C)C(=O)c1cc(=O)cc[nH]1	1616984737	1170808021	/nfs/dbraw/zinc/80/80/21/1170808021.db2.gz	XXWYDPQNOQBNSB-UHFFFAOYSA-N	0	0	192.218	0.633	10	30		ACEERN
CCO/C=C/C(=O)N[C@H](C#N)C1CC1	1616612855	1170808390	/nfs/dbraw/zinc/80/83/90/1170808390.db2.gz	KZGYTQBPVDXMAO-VUHVRTRXSA-N	0	0	194.234	0.955	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1616985722	1170808397	/nfs/dbraw/zinc/80/83/97/1170808397.db2.gz	JUQUHOFDZBSYCD-RRKCRQDMSA-N	0	0	197.194	0.070	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC1(F)F	1617273247	1170808423	/nfs/dbraw/zinc/80/84/23/1170808423.db2.gz	TZDHTTASAMHUCH-ZCFIWIBFSA-N	0	0	173.162	0.781	10	30		ACEERN
CC(=O)[C@](C)(O)CN(C)C[C@@H](C)C#N	1615379416	1170808428	/nfs/dbraw/zinc/80/84/28/1170808428.db2.gz	SLMUOSQYZJUUBM-WCBMZHEXSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1616985721	1170808648	/nfs/dbraw/zinc/80/86/48/1170808648.db2.gz	JUQUHOFDZBSYCD-FSDSQADBSA-N	0	0	197.194	0.070	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CCC[C@H]1CO	1616712951	1170808668	/nfs/dbraw/zinc/80/86/68/1170808668.db2.gz	DVAVIXRGEITHDM-HRDYMLBCSA-N	0	0	194.234	0.129	10	30		ACEERN
C[C@@H](CC#N)NC(=O)C#CC1CC1	1616985523	1170809357	/nfs/dbraw/zinc/80/93/57/1170809357.db2.gz	HLUSJSKSJWLYOX-QMMMGPOBSA-N	0	0	176.219	0.818	10	30		ACEERN
C=C(CO)C(=O)NCCCCC#N	1616716591	1170809637	/nfs/dbraw/zinc/80/96/37/1170809637.db2.gz	GSIARXDUSULZKH-UHFFFAOYSA-N	0	0	182.223	0.345	10	30		ACEERN
N#CCCCCNC(=O)C1CC(=O)C1	1616717016	1170809765	/nfs/dbraw/zinc/80/97/65/1170809765.db2.gz	LELGAWJAIBNOJW-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@H]1CC1(F)F	1617398376	1170810284	/nfs/dbraw/zinc/81/02/84/1170810284.db2.gz	WUMMODUNUHIYHX-SSDOTTSWSA-N	0	0	198.172	0.627	10	30		ACEERN
C=CC[C@@H](CC)NC(=O)C1(O)COC1	1618152101	1170810601	/nfs/dbraw/zinc/81/06/01/1170810601.db2.gz	VCJDLXMKYDETQS-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC[C@H](CC)NC(=O)C1(O)COC1	1618152102	1170810670	/nfs/dbraw/zinc/81/06/70/1170810670.db2.gz	VCJDLXMKYDETQS-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CC(C)(C)NC(=O)C1CC(=O)C1	1617532594	1170810712	/nfs/dbraw/zinc/81/07/12/1170810712.db2.gz	NOAHZZFEJSFPRA-UHFFFAOYSA-N	0	0	179.219	0.494	10	30		ACEERN
N#CCCNC(=O)CSC(F)F	1618219890	1170810888	/nfs/dbraw/zinc/81/08/88/1170810888.db2.gz	XIGZARPABFETPE-UHFFFAOYSA-N	0	0	194.206	0.972	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1CCN1CC	1617532271	1170810987	/nfs/dbraw/zinc/81/09/87/1170810987.db2.gz	JPAHEMFGUZWUEH-VIFPVBQESA-N	0	0	194.278	0.609	10	30		ACEERN
C#CCN(CC#N)CCc1cn[nH]c1	1617457256	1170811231	/nfs/dbraw/zinc/81/12/31/1170811231.db2.gz	OSXVNUUCHFKQCO-UHFFFAOYSA-N	0	0	188.234	0.411	10	30		ACEERN
C=CC(C)(C)C(=O)NCCO	1618293843	1170811266	/nfs/dbraw/zinc/81/12/66/1170811266.db2.gz	ZLURWWYTJQIYIC-UHFFFAOYSA-N	0	0	157.213	0.307	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H]1CC1(F)F	1617398377	1170811536	/nfs/dbraw/zinc/81/15/36/1170811536.db2.gz	WUMMODUNUHIYHX-ZETCQYMHSA-N	0	0	198.172	0.627	10	30		ACEERN
N#Cc1cc(C(N)=O)co1	1618233948	1170811577	/nfs/dbraw/zinc/81/15/77/1170811577.db2.gz	AHKGAUOAKYSQEO-UHFFFAOYSA-N	0	0	136.110	0.250	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1CCN1CC	1617532270	1170811726	/nfs/dbraw/zinc/81/17/26/1170811726.db2.gz	JPAHEMFGUZWUEH-SECBINFHSA-N	0	0	194.278	0.609	10	30		ACEERN
C#CCN(CC#N)CC1=NOCC1	1617456489	1170811893	/nfs/dbraw/zinc/81/18/93/1170811893.db2.gz	FMRUKTOJKPGMEV-UHFFFAOYSA-N	0	0	177.207	0.221	10	30		ACEERN
C#CCNC(=O)Cc1cn(C)nc1C	1618149876	1170811922	/nfs/dbraw/zinc/81/19/22/1170811922.db2.gz	KXWBOHYKRPALKA-UHFFFAOYSA-N	0	0	191.234	0.020	10	30		ACEERN
CCOCCCN1CC(O)(CC#N)C1	1617442755	1170812077	/nfs/dbraw/zinc/81/20/77/1170812077.db2.gz	DKGFCLCMIBJQMT-UHFFFAOYSA-N	0	0	198.266	0.373	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C(=C)CO	1618338926	1170812346	/nfs/dbraw/zinc/81/23/46/1170812346.db2.gz	KIQJREAGGSTRKH-MRVPVSSYSA-N	0	0	167.208	0.015	10	30		ACEERN
C=C(CO)C(=O)NCCc1ccco1	1618087321	1170812813	/nfs/dbraw/zinc/81/28/13/1170812813.db2.gz	HPWHAVGLYUMONY-UHFFFAOYSA-N	0	0	195.218	0.487	10	30		ACEERN
N#CC1(NC(=O)CC2COC2)CC1	1617408694	1170812852	/nfs/dbraw/zinc/81/28/52/1170812852.db2.gz	XZWZAELAARJELN-UHFFFAOYSA-N	0	0	180.207	0.195	10	30		ACEERN
N#CCCNC(=O)c1cc(N)ccn1	1618219860	1170813567	/nfs/dbraw/zinc/81/35/67/1170813567.db2.gz	WNCPXKNGTAJWHI-UHFFFAOYSA-N	0	0	190.206	0.307	10	30		ACEERN
C#CCNC(=O)c1ncc2ccccn12	1618149391	1170813585	/nfs/dbraw/zinc/81/35/85/1170813585.db2.gz	CMKVAUKXLQOHBY-UHFFFAOYSA-N	0	0	199.213	0.697	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C(=C)CO	1618338941	1170813993	/nfs/dbraw/zinc/81/39/93/1170813993.db2.gz	KIQJREAGGSTRKH-QMMMGPOBSA-N	0	0	167.208	0.015	10	30		ACEERN
C=C(CO)C(=O)N(C)Cc1ccon1	1618187017	1170814435	/nfs/dbraw/zinc/81/44/35/1170814435.db2.gz	BLSKYGBXAKCGRP-UHFFFAOYSA-N	0	0	196.206	0.182	10	30		ACEERN
C[C@@H](CC#N)NCC#N	1619198880	1170814975	/nfs/dbraw/zinc/81/49/75/1170814975.db2.gz	PUJIZNHWBCDIAO-LURJTMIESA-N	0	0	123.159	0.402	10	30		ACEERN
C=C[C@@H](O)C(=O)NCc1ccc[nH]1	1618812803	1170815421	/nfs/dbraw/zinc/81/54/21/1170815421.db2.gz	HHEJDGMYXKWWSH-MRVPVSSYSA-N	0	0	180.207	0.178	10	30		ACEERN
C[C@H](CC#N)NCC#N	1619198881	1170816023	/nfs/dbraw/zinc/81/60/23/1170816023.db2.gz	PUJIZNHWBCDIAO-ZCFIWIBFSA-N	0	0	123.159	0.402	10	30		ACEERN
C=C(C)CN1NC(=O)C[C@@H]1C	1618394955	1170816261	/nfs/dbraw/zinc/81/62/61/1170816261.db2.gz	UYKWWAMNRWATGM-ZETCQYMHSA-N	0	0	154.213	0.688	10	30		ACEERN
C=C[C@H](O)C(=O)NCc1ccc[nH]1	1618812804	1170816319	/nfs/dbraw/zinc/81/63/19/1170816319.db2.gz	HHEJDGMYXKWWSH-QMMMGPOBSA-N	0	0	180.207	0.178	10	30		ACEERN
COCCNC(=O)C#CC1CC1	1618393936	1170816425	/nfs/dbraw/zinc/81/64/25/1170816425.db2.gz	NQOSGWMBUWYARS-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C#Cc1ccc(NC(=O)CO)cc1	1618696621	1170816615	/nfs/dbraw/zinc/81/66/15/1170816615.db2.gz	SJAQTILMMDGLLV-UHFFFAOYSA-N	0	0	175.187	0.599	10	30		ACEERN
C[C@H](C#N)OCCN1NC(=O)C[C@H]1C	1618395024	1170816682	/nfs/dbraw/zinc/81/66/82/1170816682.db2.gz	WXNRBDQMGHQJEJ-HTQZYQBOSA-N	0	0	197.238	0.040	10	30		ACEERN
C[C@H]1CC(=O)NN1CCO[C@H](C)C#N	1618395025	1170816781	/nfs/dbraw/zinc/81/67/81/1170816781.db2.gz	WXNRBDQMGHQJEJ-JGVFFNPUSA-N	0	0	197.238	0.040	10	30		ACEERN
CC#CC[N@@H+]1CC[C@H](c2nnn[n-]2)C1	1620536366	1170817174	/nfs/dbraw/zinc/81/71/74/1170817174.db2.gz	SOPIREYLFSGYQS-QMMMGPOBSA-N	0	0	191.238	0.012	10	30		ACEERN
C[C@@H](C#N)OCCN1NC(=O)C[C@H]1C	1618395026	1170817280	/nfs/dbraw/zinc/81/72/80/1170817280.db2.gz	WXNRBDQMGHQJEJ-SFYZADRCSA-N	0	0	197.238	0.040	10	30		ACEERN
C[C@@H](C#N)OCCN1NC(=O)C[C@@H]1C	1618395027	1170817610	/nfs/dbraw/zinc/81/76/10/1170817610.db2.gz	WXNRBDQMGHQJEJ-YUMQZZPRSA-N	0	0	197.238	0.040	10	30		ACEERN
C#CCN(CC#CC)C(=O)C=NOC	1618793524	1170817973	/nfs/dbraw/zinc/81/79/73/1170817973.db2.gz	XRYUFGAXNYLDOY-UHFFFAOYSA-N	0	0	192.218	0.104	10	30		ACEERN
C=C(C)CN1NC(=O)C[C@H]1C	1618394954	1170818322	/nfs/dbraw/zinc/81/83/22/1170818322.db2.gz	UYKWWAMNRWATGM-SSDOTTSWSA-N	0	0	154.213	0.688	10	30		ACEERN
C=CCNC(=O)c1cc(C=O)n(C)c1	1618499320	1170818623	/nfs/dbraw/zinc/81/86/23/1170818623.db2.gz	MLNYDYOMHHWFAY-UHFFFAOYSA-N	0	0	192.218	0.753	10	30		ACEERN
CC1CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1618433051	1170819051	/nfs/dbraw/zinc/81/90/51/1170819051.db2.gz	KFERAWCRHLPRLZ-HTQZYQBOSA-N	0	0	164.208	0.624	10	30		ACEERN
CC(C)(O)CNC(=O)C#CC1CC1	1618657723	1170819194	/nfs/dbraw/zinc/81/91/94/1170819194.db2.gz	LHJCOSBKXGOMLZ-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
N#CCN1CC[C@H](CCCO)C1	1618509982	1170819316	/nfs/dbraw/zinc/81/93/16/1170819316.db2.gz	FUYNPXFUHDBSIQ-VIFPVBQESA-N	0	0	168.240	0.604	10	30		ACEERN
N#CCN1CC[C@@H](CCCO)C1	1618509981	1170819352	/nfs/dbraw/zinc/81/93/52/1170819352.db2.gz	FUYNPXFUHDBSIQ-SECBINFHSA-N	0	0	168.240	0.604	10	30		ACEERN
CC#CC(=O)N1CC(OCC(C)C)C1	1620570919	1170819357	/nfs/dbraw/zinc/81/93/57/1170819357.db2.gz	XBVJPNJIWRNFNJ-UHFFFAOYSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CC[N@@H+]1CC[C@@H](c2nnn[n-]2)C1	1620536365	1170820028	/nfs/dbraw/zinc/82/00/28/1170820028.db2.gz	SOPIREYLFSGYQS-MRVPVSSYSA-N	0	0	191.238	0.012	10	30		ACEERN
C=C(CO)C(=O)NCc1ncc(C)o1	1618608745	1170820080	/nfs/dbraw/zinc/82/00/80/1170820080.db2.gz	UFLRVERATXVHJZ-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
CON=CC(=O)Nc1cncc(C)c1	1621177320	1170823088	/nfs/dbraw/zinc/82/30/88/1170823088.db2.gz	XTFVJZJAAZWCQE-UHFFFAOYSA-N	0	0	193.206	0.961	10	30		ACEERN
C=C(CO)C(=O)NCC1(C)CCC1	1621157422	1170824675	/nfs/dbraw/zinc/82/46/75/1170824675.db2.gz	DLSDMPBVGHIBCN-UHFFFAOYSA-N	0	0	183.251	0.841	10	30		ACEERN
C=C(CO)C(=O)NCCC1CC1	1620693356	1170825095	/nfs/dbraw/zinc/82/50/95/1170825095.db2.gz	ZZNFVKYDFJKIDE-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
C=CCC1(O)CN(Cc2c[nH]cn2)C1	1621566917	1170826765	/nfs/dbraw/zinc/82/67/65/1170826765.db2.gz	YIUKZOYWSNMBHO-UHFFFAOYSA-N	0	0	193.250	0.533	10	30		ACEERN
C#C[C@H](CO)NCc1ncccc1F	1621461249	1170827832	/nfs/dbraw/zinc/82/78/32/1170827832.db2.gz	PCBVHMKUFRXMIR-MRVPVSSYSA-N	0	0	194.209	0.304	10	30		ACEERN
C#CC[N@@H+](C)C[C@@]1(OC)CCOC1	1621549419	1170828029	/nfs/dbraw/zinc/82/80/29/1170828029.db2.gz	QFBIEIFLVDPUBS-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@@H](CO)NCc1ncccc1F	1621461250	1170828226	/nfs/dbraw/zinc/82/82/26/1170828226.db2.gz	PCBVHMKUFRXMIR-QMMMGPOBSA-N	0	0	194.209	0.304	10	30		ACEERN
C#CC[N@@H+](C)C[C@]1(OC)CCOC1	1621549420	1170828485	/nfs/dbraw/zinc/82/84/85/1170828485.db2.gz	QFBIEIFLVDPUBS-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
CN(C)C(=O)C#CC1CC1	1624052860	1170829368	/nfs/dbraw/zinc/82/93/68/1170829368.db2.gz	JVJSXIUVRSJWRT-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCO[C@@H](C)C1	1623107287	1170829750	/nfs/dbraw/zinc/82/97/50/1170829750.db2.gz	JXCDHMPEXCMDID-DTWKUNHWSA-N	0	0	199.250	0.219	10	30		ACEERN
COCCCONC(=O)[C@@H]1C[C@@H]1C#N	1623540879	1170829876	/nfs/dbraw/zinc/82/98/76/1170829876.db2.gz	FNDMAXRYUWSEPN-HTQZYQBOSA-N	0	0	198.222	0.230	10	30		ACEERN
O=C(C#CC1CC1)N[C@@H](CO)C1CC1	1623811034	1170829997	/nfs/dbraw/zinc/82/99/97/1170829997.db2.gz	QVLFBOXAXTYVBY-JTQLQIEISA-N	0	0	193.246	0.287	10	30		ACEERN
CC[C@H](O)CCNC(=O)C#CC1CC1	1622200414	1170830026	/nfs/dbraw/zinc/83/00/26/1170830026.db2.gz	NXWGWPXGGQWVRM-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCO[C@H](C)C1	1623107286	1170830110	/nfs/dbraw/zinc/83/01/10/1170830110.db2.gz	JXCDHMPEXCMDID-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
CC[C@H](C#N)C(=O)N1NC(=O)C[C@@H]1C	1624007066	1170830206	/nfs/dbraw/zinc/83/02/06/1170830206.db2.gz	SOBOEHMDKGDRBR-NKWVEPMBSA-N	0	0	195.222	0.188	10	30		ACEERN
C#CCNC(=O)c1ccc(NC)cn1	1623978707	1170830312	/nfs/dbraw/zinc/83/03/12/1170830312.db2.gz	BHTODCSOTZOQOL-UHFFFAOYSA-N	0	0	189.218	0.486	10	30		ACEERN
C#CCNC(=O)CCc1cc(C)n[nH]1	1623979163	1170830330	/nfs/dbraw/zinc/83/03/30/1170830330.db2.gz	OBUSDUGHQUQGKF-UHFFFAOYSA-N	0	0	191.234	0.400	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC2(CCC2)C1	1622599555	1170830366	/nfs/dbraw/zinc/83/03/66/1170830366.db2.gz	IMQZBAPRAYCVDF-JTQLQIEISA-N	0	0	195.262	0.936	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC2(CCC2)C1	1622599556	1170830411	/nfs/dbraw/zinc/83/04/11/1170830411.db2.gz	IMQZBAPRAYCVDF-SNVBAGLBSA-N	0	0	195.262	0.936	10	30		ACEERN
C#CCNC(=O)C/C=C/C=C	1623979243	1170830468	/nfs/dbraw/zinc/83/04/68/1170830468.db2.gz	SCYQDYUXFJRSOL-AATRIKPKSA-N	0	0	149.193	0.868	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1n[nH]cc1F	1623385017	1170830514	/nfs/dbraw/zinc/83/05/14/1170830514.db2.gz	QXEQRIPIQATLJB-LURJTMIESA-N	0	0	195.197	0.690	10	30		ACEERN
CC(C)(CCO)NC(=O)[C@@H]1C[C@@H]1C#N	1623168551	1170830549	/nfs/dbraw/zinc/83/05/49/1170830549.db2.gz	MPCDVBGVJNNWTD-HTQZYQBOSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCO[C@@H](C)C1	1623107288	1170830744	/nfs/dbraw/zinc/83/07/44/1170830744.db2.gz	JXCDHMPEXCMDID-IUCAKERBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CC(C)(C)C(=O)NN1CCCC1=O	1623762097	1170830836	/nfs/dbraw/zinc/83/08/36/1170830836.db2.gz	JMRQTLBBBIIYAG-UHFFFAOYSA-N	0	0	196.250	0.852	10	30		ACEERN
O=C(C#CC1CC1)N[C@H](CO)C1CC1	1623811040	1170830888	/nfs/dbraw/zinc/83/08/88/1170830888.db2.gz	QVLFBOXAXTYVBY-SNVBAGLBSA-N	0	0	193.246	0.287	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1621869234	1170830930	/nfs/dbraw/zinc/83/09/30/1170830930.db2.gz	QXVOXOLWYZACGW-DJLDLDEBSA-N	0	0	196.250	0.375	10	30		ACEERN
CC[C@H](C#N)C(=O)N1NC(=O)C[C@H]1C	1624007067	1170830946	/nfs/dbraw/zinc/83/09/46/1170830946.db2.gz	SOBOEHMDKGDRBR-RNFRBKRXSA-N	0	0	195.222	0.188	10	30		ACEERN
CC[C@@H](O)CCNC(=O)C#CC1CC1	1622200415	1170831069	/nfs/dbraw/zinc/83/10/69/1170831069.db2.gz	NXWGWPXGGQWVRM-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCNC(=O)c1cnc(F)c(C)c1	1623978708	1170831112	/nfs/dbraw/zinc/83/11/12/1170831112.db2.gz	BISZORMKJFORHZ-UHFFFAOYSA-N	0	0	192.193	0.892	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1NC(=O)C[C@H]1C	1624007068	1170831118	/nfs/dbraw/zinc/83/11/18/1170831118.db2.gz	SOBOEHMDKGDRBR-RQJHMYQMSA-N	0	0	195.222	0.188	10	30		ACEERN
C#CCNC(=O)C/C=C\C=C	1623979244	1170831208	/nfs/dbraw/zinc/83/12/08/1170831208.db2.gz	SCYQDYUXFJRSOL-WAYWQWQTSA-N	0	0	149.193	0.868	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)[C@@H]1C[C@@H]1C#N	1623320340	1170831215	/nfs/dbraw/zinc/83/12/15/1170831215.db2.gz	MWMJSZJYQMNLJX-XLPZGREQSA-N	0	0	196.250	0.422	10	30		ACEERN
C#CCNC(=O)c1ccc(=O)[nH]c1C	1623979299	1170831240	/nfs/dbraw/zinc/83/12/40/1170831240.db2.gz	UFARQPJMVDEENR-UHFFFAOYSA-N	0	0	190.202	0.459	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1623581764	1170831283	/nfs/dbraw/zinc/83/12/83/1170831283.db2.gz	VNLJXEHZRFFTDM-IWSPIJDZSA-N	0	0	191.234	0.907	10	30		ACEERN
C=C[C@H](C)NC(=O)c1n[nH]cc1F	1622865239	1170831345	/nfs/dbraw/zinc/83/13/45/1170831345.db2.gz	IEMWUTVPTNFWRM-YFKPBYRVSA-N	0	0	183.186	0.853	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1n[nH]cc1F	1623385019	1170831321	/nfs/dbraw/zinc/83/13/21/1170831321.db2.gz	QXEQRIPIQATLJB-ZCFIWIBFSA-N	0	0	195.197	0.690	10	30		ACEERN
C#CCNC(=O)Cc1ccnc(F)c1	1623979296	1170831417	/nfs/dbraw/zinc/83/14/17/1170831417.db2.gz	UDGMVRUHZDZDCM-UHFFFAOYSA-N	0	0	192.193	0.513	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC1(CO)CC1	1622326745	1170831495	/nfs/dbraw/zinc/83/14/95/1170831495.db2.gz	LDHFQRNHFQBNST-HTQZYQBOSA-N	0	0	194.234	0.035	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1623581751	1170831517	/nfs/dbraw/zinc/83/15/17/1170831517.db2.gz	VNLJXEHZRFFTDM-DJLDLDEBSA-N	0	0	191.234	0.907	10	30		ACEERN
C[C@@]1(O)CCN(C(=O)C#CC2CC2)C1	1623338526	1170831525	/nfs/dbraw/zinc/83/15/25/1170831525.db2.gz	QFNAURIBJLHZCT-LLVKDONJSA-N	0	0	193.246	0.383	10	30		ACEERN
C[C@@H](O)C(C)(C)NC(=O)[C@@H]1C[C@@H]1C#N	1623320337	1170831609	/nfs/dbraw/zinc/83/16/09/1170831609.db2.gz	MWMJSZJYQMNLJX-BWZBUEFSSA-N	0	0	196.250	0.422	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1n[nH]cc1F	1622865238	1170831619	/nfs/dbraw/zinc/83/16/19/1170831619.db2.gz	IEMWUTVPTNFWRM-RXMQYKEDSA-N	0	0	183.186	0.853	10	30		ACEERN
O=C(C#CC1CC1)N1CCCOC1	1623767870	1170831703	/nfs/dbraw/zinc/83/17/03/1170831703.db2.gz	FWLVGQIZDSXAQM-UHFFFAOYSA-N	0	0	179.219	0.606	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1NC(=O)C[C@@H]1C	1624007065	1170831792	/nfs/dbraw/zinc/83/17/92/1170831792.db2.gz	SOBOEHMDKGDRBR-BQBZGAKWSA-N	0	0	195.222	0.188	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCO[C@H](C)C1	1623107289	1170831832	/nfs/dbraw/zinc/83/18/32/1170831832.db2.gz	JXCDHMPEXCMDID-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C[C@@H](O)CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1621869235	1170831950	/nfs/dbraw/zinc/83/19/50/1170831950.db2.gz	QXVOXOLWYZACGW-IWSPIJDZSA-N	0	0	196.250	0.375	10	30		ACEERN
C#CCNC(=O)c1ccc(OC)o1	1623979103	1170831964	/nfs/dbraw/zinc/83/19/64/1170831964.db2.gz	MJTJCOZRXYKKSB-UHFFFAOYSA-N	0	0	179.175	0.651	10	30		ACEERN
C[C@]1(O)CCN(C(=O)C#CC2CC2)C1	1623338528	1170831980	/nfs/dbraw/zinc/83/19/80/1170831980.db2.gz	QFNAURIBJLHZCT-NSHDSACASA-N	0	0	193.246	0.383	10	30		ACEERN
C=CCCCC(=O)Nn1cnnc1	1624014907	1170832068	/nfs/dbraw/zinc/83/20/68/1170832068.db2.gz	SNFCVCBOKRBLIO-UHFFFAOYSA-N	0	0	180.211	0.705	10	30		ACEERN
C=C1CC(C)(C(N)=O)C1	1624034026	1170832039	/nfs/dbraw/zinc/83/20/39/1170832039.db2.gz	COHGTXPLDMRDCC-UHFFFAOYSA-N	0	0	125.171	0.828	10	30		ACEERN
C=CCONC(=O)c1cn(C)cn1	1624256286	1170832298	/nfs/dbraw/zinc/83/22/98/1170832298.db2.gz	RTMUTALRGIFXOQ-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
C=C(C)CCNC(=O)c1[nH]nnc1C	1624588142	1170832371	/nfs/dbraw/zinc/83/23/71/1170832371.db2.gz	RDZIPHGCJDKPFF-UHFFFAOYSA-N	0	0	194.238	0.809	10	30		ACEERN
C#CCN(C)C(=O)CCCCCO	1625061906	1170832479	/nfs/dbraw/zinc/83/24/79/1170832479.db2.gz	QUVZJWXHBZKWSR-UHFFFAOYSA-N	0	0	183.251	0.631	10	30		ACEERN
C=CCONC(=O)CCCCCO	1624259065	1170832612	/nfs/dbraw/zinc/83/26/12/1170832612.db2.gz	BFNGMHWQHNWXRS-UHFFFAOYSA-N	0	0	187.239	0.773	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NC[C@H](C)O	1624200404	1170832729	/nfs/dbraw/zinc/83/27/29/1170832729.db2.gz	KBGNPEWBKXTRJU-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
C=CCONC(=O)c1[nH]ncc1F	1624260575	1170832741	/nfs/dbraw/zinc/83/27/41/1170832741.db2.gz	WVDKCPJVXWWCDQ-UHFFFAOYSA-N	0	0	185.158	0.396	10	30		ACEERN
C#CCO[C@H](C)C(=O)N(C)C	1625107711	1170832867	/nfs/dbraw/zinc/83/28/67/1170832867.db2.gz	OMOYKEAGQOWZFC-SSDOTTSWSA-N	0	0	155.197	0.113	10	30		ACEERN
C=CCNC(=O)C1=C[S@](=O)CCC1	1624205980	1170832969	/nfs/dbraw/zinc/83/29/69/1170832969.db2.gz	JLRZSPIOZVLSJG-CYBMUJFWSA-N	0	0	199.275	0.715	10	30		ACEERN
C=CCONC(=O)c1nn(C)cc1C	1624256287	1170832986	/nfs/dbraw/zinc/83/29/86/1170832986.db2.gz	RXMOWCMWGIKLMY-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C=CCONC(=O)c1ccncc1	1624256405	1170832995	/nfs/dbraw/zinc/83/29/95/1170832995.db2.gz	VOEOMXDFKZBRAA-UHFFFAOYSA-N	0	0	178.191	0.929	10	30		ACEERN
COCC#CC(=O)Nc1cccnc1	1624103290	1170833026	/nfs/dbraw/zinc/83/30/26/1170833026.db2.gz	HVRMJTPPJIIHAZ-UHFFFAOYSA-N	0	0	190.202	0.670	10	30		ACEERN
C=CCNC(=O)C1=C[S@@](=O)CCC1	1624205985	1170833078	/nfs/dbraw/zinc/83/30/78/1170833078.db2.gz	JLRZSPIOZVLSJG-ZDUSSCGKSA-N	0	0	199.275	0.715	10	30		ACEERN
CC(C)(C)C#CC(=O)NCCCO	1624195703	1170833163	/nfs/dbraw/zinc/83/31/63/1170833163.db2.gz	FJEYCTNUKWEHPN-UHFFFAOYSA-N	0	0	183.251	0.535	10	30		ACEERN
CONC(=O)c1ccsc1C#N	1625151212	1170833285	/nfs/dbraw/zinc/83/32/85/1170833285.db2.gz	CYDWPBUHAPLFCC-UHFFFAOYSA-N	0	0	182.204	0.911	10	30		ACEERN
Cn1ccc(NC(=O)C#CC2CC2)n1	1624482575	1170833300	/nfs/dbraw/zinc/83/33/00/1170833300.db2.gz	HHAHYXDDJUATBV-UHFFFAOYSA-N	0	0	189.218	0.772	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N(C)CCO	1624196305	1170833309	/nfs/dbraw/zinc/83/33/09/1170833309.db2.gz	UOMUMMREPFJPCF-BDAKNGLRSA-N	0	0	199.250	0.028	10	30		ACEERN
C=C(CCC(=O)OC)C(=O)NCC	1624200241	1170833504	/nfs/dbraw/zinc/83/35/04/1170833504.db2.gz	NZCRYFHPEMNGQL-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N(C)C	1625107718	1170833540	/nfs/dbraw/zinc/83/35/40/1170833540.db2.gz	OMOYKEAGQOWZFC-ZETCQYMHSA-N	0	0	155.197	0.113	10	30		ACEERN
C=CCONC(=O)c1ccc(C#N)[nH]1	1624259014	1170833547	/nfs/dbraw/zinc/83/35/47/1170833547.db2.gz	ACQGGTSLBIWCCA-UHFFFAOYSA-N	0	0	191.190	0.734	10	30		ACEERN
CC#CCNC(=O)Cn1ccnc1C	1624247712	1170833557	/nfs/dbraw/zinc/83/35/57/1170833557.db2.gz	OPJSTIZQVJUWHF-UHFFFAOYSA-N	0	0	191.234	0.331	10	30		ACEERN
C=CCNC(=O)C(=C)CCC(=O)OC	1624206569	1170833710	/nfs/dbraw/zinc/83/37/10/1170833710.db2.gz	PYLKEGXXDUCBBN-UHFFFAOYSA-N	0	0	197.234	0.798	10	30		ACEERN
CCCN(CCO)C(=O)[C@@H]1C[C@@H]1C#N	1624208198	1170833960	/nfs/dbraw/zinc/83/39/60/1170833960.db2.gz	BFSWFLCYXVNRQG-RKDXNWHRSA-N	0	0	196.250	0.377	10	30		ACEERN
C=CCNC(=O)c1cc(OC)ncn1	1624206647	1170834031	/nfs/dbraw/zinc/83/40/31/1170834031.db2.gz	SPGCUMAXPXLILR-UHFFFAOYSA-N	0	0	193.206	0.401	10	30		ACEERN
N#CCCCNC(=O)CC1(O)CCC1	1625048386	1170834110	/nfs/dbraw/zinc/83/41/10/1170834110.db2.gz	WDZIIICOSXKDGX-UHFFFAOYSA-N	0	0	196.250	0.711	10	30		ACEERN
C=CCONC(=O)c1ccns1	1624260048	1170834436	/nfs/dbraw/zinc/83/44/36/1170834436.db2.gz	SYSNSPUGVFPPTO-UHFFFAOYSA-N	0	0	184.220	0.991	10	30		ACEERN
C=CCONC(=O)c1cc(N)ccn1	1624260567	1170834533	/nfs/dbraw/zinc/83/45/33/1170834533.db2.gz	WTLQEVUUIUUOFX-UHFFFAOYSA-N	0	0	193.206	0.511	10	30		ACEERN
C=CCONC(=O)c1nccc(C)n1	1624256255	1170834577	/nfs/dbraw/zinc/83/45/77/1170834577.db2.gz	QDBNUDHHCSXGNB-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C#CCN(C(=O)C(=C)CO)C1CC1	1624394806	1170834603	/nfs/dbraw/zinc/83/46/03/1170834603.db2.gz	HYOSAUGQLVVQEV-UHFFFAOYSA-N	0	0	179.219	0.159	10	30		ACEERN
CNC(=O)c1ccc(C#N)c(OC)c1	1625016539	1170834797	/nfs/dbraw/zinc/83/47/97/1170834797.db2.gz	KGYXYDCIRFDFJL-UHFFFAOYSA-N	0	0	190.202	0.926	10	30		ACEERN
C#CCN(C)C(=O)Cn1ccnc1C	1625061764	1170834825	/nfs/dbraw/zinc/83/48/25/1170834825.db2.gz	OYJSDMDADYHMQZ-UHFFFAOYSA-N	0	0	191.234	0.283	10	30		ACEERN
C=C(C)CCNC(=O)C1(C(N)=O)CC1	1624588267	1170834905	/nfs/dbraw/zinc/83/49/05/1170834905.db2.gz	SGTSXBFVKIEKNF-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
C=CCNC(=O)c1cnn(C)c1OC	1624205637	1170834946	/nfs/dbraw/zinc/83/49/46/1170834946.db2.gz	AGCFFTQSHVIURM-UHFFFAOYSA-N	0	0	195.222	0.345	10	30		ACEERN
C=CCNC(=O)Nc1nnn(C)c1C	1625592232	1170835169	/nfs/dbraw/zinc/83/51/69/1170835169.db2.gz	DXFCTIDCSNIWGE-UHFFFAOYSA-N	0	0	195.226	0.431	10	30		ACEERN
CONC(=O)Cc1ccc(C#N)nc1	1625151293	1170835277	/nfs/dbraw/zinc/83/52/77/1170835277.db2.gz	HHEOJHWKBJCVFT-UHFFFAOYSA-N	0	0	191.190	0.173	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CCN1CC	1625501724	1170835404	/nfs/dbraw/zinc/83/54/04/1170835404.db2.gz	BZAMHWGNEFKLIM-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H](C)C(F)F	1626152732	1170835473	/nfs/dbraw/zinc/83/54/73/1170835473.db2.gz	OSVAKNZJITWSPE-XNCJUZBTSA-N	0	0	193.193	0.693	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)CCC	1626013442	1170835485	/nfs/dbraw/zinc/83/54/85/1170835485.db2.gz	PQBVAQCPEJNYAG-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC1(CCO)CC1	1625268718	1170835507	/nfs/dbraw/zinc/83/55/07/1170835507.db2.gz	RNPZKEWCAVCEQN-HTQZYQBOSA-N	0	0	194.234	0.177	10	30		ACEERN
CCN(CC#N)C(=O)c1n[nH]cc1F	1625501770	1170835552	/nfs/dbraw/zinc/83/55/52/1170835552.db2.gz	DFHWDCWTMICNIZ-UHFFFAOYSA-N	0	0	196.185	0.534	10	30		ACEERN
CCC[C@@H](OC)C(=O)NCCC#N	1626386292	1170835565	/nfs/dbraw/zinc/83/55/65/1170835565.db2.gz	RIVJTVZJOGYIOU-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
C=CCN(C)C(=O)Nc1ncn(C)n1	1625273116	1170835574	/nfs/dbraw/zinc/83/55/74/1170835574.db2.gz	BJUOXSOTMYEQBA-UHFFFAOYSA-N	0	0	195.226	0.465	10	30		ACEERN
N#CCCNC(=O)/C=C\[C@H]1CCOC1	1626385531	1170835613	/nfs/dbraw/zinc/83/56/13/1170835613.db2.gz	FFFMJAHGNPAOAP-XADBCAIWSA-N	0	0	194.234	0.609	10	30		ACEERN
CCC[C@H](OC)C(=O)NCCC#N	1626386295	1170835621	/nfs/dbraw/zinc/83/56/21/1170835621.db2.gz	RIVJTVZJOGYIOU-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cn1ccnc1C	1625828272	1170835642	/nfs/dbraw/zinc/83/56/42/1170835642.db2.gz	DBJYOIBPUGKBKH-MRVPVSSYSA-N	0	0	191.234	0.329	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCC1(C#N)CC1	1626311496	1170835668	/nfs/dbraw/zinc/83/56/68/1170835668.db2.gz	MZNAKUQYPFVCLU-HTQZYQBOSA-N	0	0	189.218	0.566	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H](C)C(F)F	1626152733	1170835680	/nfs/dbraw/zinc/83/56/80/1170835680.db2.gz	OSVAKNZJITWSPE-XRGYYRRGSA-N	0	0	193.193	0.693	10	30		ACEERN
C=CCN(C)C(=O)Cc1[nH]cnc1C	1625634495	1170835698	/nfs/dbraw/zinc/83/56/98/1170835698.db2.gz	IITWQJBIIXOEKI-UHFFFAOYSA-N	0	0	193.250	0.905	10	30		ACEERN
C#CCCNC(=O)Nc1ccnnc1	1625451959	1170835886	/nfs/dbraw/zinc/83/58/86/1170835886.db2.gz	HXDVRUBYDZSNIP-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
N#CCCNC(=O)/C=C/[C@H]1CCOC1	1626385529	1170835953	/nfs/dbraw/zinc/83/59/53/1170835953.db2.gz	FFFMJAHGNPAOAP-HPOULIHZSA-N	0	0	194.234	0.609	10	30		ACEERN
C=CCCN(C)C(=O)[C@]1(O)CCOC1	1625357532	1170835987	/nfs/dbraw/zinc/83/59/87/1170835987.db2.gz	TVYQCHOKMSHKQK-JTQLQIEISA-N	0	0	199.250	0.172	10	30		ACEERN
C#C[C@H](C)NC(=O)Cn1ccnc1C	1625828273	1170836050	/nfs/dbraw/zinc/83/60/50/1170836050.db2.gz	DBJYOIBPUGKBKH-QMMMGPOBSA-N	0	0	191.234	0.329	10	30		ACEERN
C=C(CO)C(=O)NCC1CCC1	1625171392	1170836119	/nfs/dbraw/zinc/83/61/19/1170836119.db2.gz	XHFWSSNXGHPWTQ-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
C=CCCN(C)C(=O)C(=C)CO	1625356188	1170836197	/nfs/dbraw/zinc/83/61/97/1170836197.db2.gz	DWRXBUXUCFSZFB-UHFFFAOYSA-N	0	0	169.224	0.569	10	30		ACEERN
N#CCCNC(=O)/C=C/[C@@H]1CCOC1	1626385528	1170836286	/nfs/dbraw/zinc/83/62/86/1170836286.db2.gz	FFFMJAHGNPAOAP-GKQMSVHHSA-N	0	0	194.234	0.609	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1ccn(C)n1	1626192423	1170836326	/nfs/dbraw/zinc/83/63/26/1170836326.db2.gz	KGZRQKDJLROWOX-MRVPVSSYSA-N	0	0	191.234	0.621	10	30		ACEERN
C=CCN(C)C(=O)c1cn[nH]c(=O)c1	1625634683	1170836347	/nfs/dbraw/zinc/83/63/47/1170836347.db2.gz	KIIREMYTKPRRSQ-UHFFFAOYSA-N	0	0	193.206	0.440	10	30		ACEERN
C=CCCN(C)C(=O)[C@@]1(O)CCOC1	1625357544	1170836364	/nfs/dbraw/zinc/83/63/64/1170836364.db2.gz	TVYQCHOKMSHKQK-SNVBAGLBSA-N	0	0	199.250	0.172	10	30		ACEERN
CON=CC(=O)N[C@H](C)C(F)F	1626152011	1170836396	/nfs/dbraw/zinc/83/63/96/1170836396.db2.gz	IIGGCNFZQMHYAF-SCSAIBSYSA-N	0	0	180.154	0.388	10	30		ACEERN
O=C(C#CC1CC1)NC1(CCO)CC1	1625268890	1170836406	/nfs/dbraw/zinc/83/64/06/1170836406.db2.gz	VSQKGSBVADTSDS-UHFFFAOYSA-N	0	0	193.246	0.431	10	30		ACEERN
C=CCOCC(=O)N1CCC(O)CC1	1625267337	1170836482	/nfs/dbraw/zinc/83/64/82/1170836482.db2.gz	ZZURRQCGTMRPOC-UHFFFAOYSA-N	0	0	199.250	0.172	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1CCCC1=O	1625452758	1170836499	/nfs/dbraw/zinc/83/64/99/1170836499.db2.gz	GHAHTRMIVZNFKB-QMMMGPOBSA-N	0	0	197.234	0.020	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1CCCC1=O	1625452757	1170836555	/nfs/dbraw/zinc/83/65/55/1170836555.db2.gz	GHAHTRMIVZNFKB-MRVPVSSYSA-N	0	0	197.234	0.020	10	30		ACEERN
C=CCCCCNC(=O)C1(O)COC1	1625842448	1170836566	/nfs/dbraw/zinc/83/65/66/1170836566.db2.gz	XWDOJAQCHJKEDN-UHFFFAOYSA-N	0	0	199.250	0.220	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CCN1CC	1625501723	1170836598	/nfs/dbraw/zinc/83/65/98/1170836598.db2.gz	BZAMHWGNEFKLIM-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
C=C(CO)C(=O)Nc1nncs1	1626116890	1170836777	/nfs/dbraw/zinc/83/67/77/1170836777.db2.gz	FWMVEMXYOUUXPU-UHFFFAOYSA-N	0	0	185.208	0.025	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1ccnnc1	1625452478	1170836921	/nfs/dbraw/zinc/83/69/21/1170836921.db2.gz	UGCMHTBCCHLWHS-SSDOTTSWSA-N	0	0	190.206	0.620	10	30		ACEERN
N#CCCNC(=O)/C=C\[C@@H]1CCOC1	1626385530	1170836963	/nfs/dbraw/zinc/83/69/63/1170836963.db2.gz	FFFMJAHGNPAOAP-PKRMOACSSA-N	0	0	194.234	0.609	10	30		ACEERN
C=CC(C)(C)C(=O)N(C)CC(N)=O	1625571359	1170836972	/nfs/dbraw/zinc/83/69/72/1170836972.db2.gz	ADOGXDIFRBFYAQ-UHFFFAOYSA-N	0	0	184.239	0.142	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1ccn(C)n1	1626192424	1170836985	/nfs/dbraw/zinc/83/69/85/1170836985.db2.gz	KGZRQKDJLROWOX-QMMMGPOBSA-N	0	0	191.234	0.621	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@H](C)C(F)F	1626152731	1170836995	/nfs/dbraw/zinc/83/69/95/1170836995.db2.gz	OSVAKNZJITWSPE-SVGQVSJJSA-N	0	0	193.193	0.693	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)CCC	1626013443	1170837067	/nfs/dbraw/zinc/83/70/67/1170837067.db2.gz	PQBVAQCPEJNYAG-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1ccnnc1	1625452479	1170837150	/nfs/dbraw/zinc/83/71/50/1170837150.db2.gz	UGCMHTBCCHLWHS-ZETCQYMHSA-N	0	0	190.206	0.620	10	30		ACEERN
CN(CCCCO)C(=O)[C@@H]1C[C@@H]1C#N	1625279997	1170837200	/nfs/dbraw/zinc/83/72/00/1170837200.db2.gz	YTHXAPPJUYTENE-RKDXNWHRSA-N	0	0	196.250	0.377	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H](C)C(F)F	1626152734	1170837346	/nfs/dbraw/zinc/83/73/46/1170837346.db2.gz	OSVAKNZJITWSPE-YLWLKBPMSA-N	0	0	193.193	0.693	10	30		ACEERN
CON=CC(=O)N[C@@H](C)C(F)F	1626152010	1170837330	/nfs/dbraw/zinc/83/73/30/1170837330.db2.gz	IIGGCNFZQMHYAF-BYPYZUCNSA-N	0	0	180.154	0.388	10	30		ACEERN
C=C(CO)C(=O)NCC=C(C)C	1625193482	1170837411	/nfs/dbraw/zinc/83/74/11/1170837411.db2.gz	WNOFIFBKCINAKM-UHFFFAOYSA-N	0	0	169.224	0.617	10	30		ACEERN
N#CC1(NC(=O)[C@@H]2CCC=CO2)CC1	1627938410	1170837662	/nfs/dbraw/zinc/83/76/62/1170837662.db2.gz	XFUVZGQJUDRREP-QMMMGPOBSA-N	0	0	192.218	0.851	10	30		ACEERN
C=C[C@H](C)O[N-]C(=O)[C@H]1CC[N@H+]1CC	1628287298	1170837694	/nfs/dbraw/zinc/83/76/94/1170837694.db2.gz	RWNRBEABFNCGDC-DTWKUNHWSA-N	0	0	198.266	0.703	10	30		ACEERN
CC#CC(=O)N[C@H]1C(=O)OCC1(C)C	1627031730	1170837721	/nfs/dbraw/zinc/83/77/21/1170837721.db2.gz	RXTPVLJFHDPVQF-QMMMGPOBSA-N	0	0	195.218	0.078	10	30		ACEERN
C=CCONC(=O)c1ccnn1C	1627703951	1170837795	/nfs/dbraw/zinc/83/77/95/1170837795.db2.gz	XQVCUIRGFMYRBQ-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
N#C[C@H](NC(=O)C#CC1CC1)C1CC1	1627416010	1170837826	/nfs/dbraw/zinc/83/78/26/1170837826.db2.gz	AQGPGXXTJOEKQB-JTQLQIEISA-N	0	0	188.230	0.818	10	30		ACEERN
C#CCNC(=O)c1cncc(C=O)c1	1628301726	1170837881	/nfs/dbraw/zinc/83/78/81/1170837881.db2.gz	IKHDQEPCBFOIRZ-UHFFFAOYSA-N	0	0	188.186	0.257	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@H](O)C1CCC1	1627653987	1170838002	/nfs/dbraw/zinc/83/80/02/1170838002.db2.gz	WBBZHMZSDZFQDE-IONNQARKSA-N	0	0	196.250	0.566	10	30		ACEERN
C#CCNC(=O)c1cccc2[nH]cnc12	1628302818	1170838036	/nfs/dbraw/zinc/83/80/36/1170838036.db2.gz	YGSHAQQPFZMJLD-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@H]1CC[N@H+]1CC	1628287300	1170838090	/nfs/dbraw/zinc/83/80/90/1170838090.db2.gz	RWNRBEABFNCGDC-RKDXNWHRSA-N	0	0	198.266	0.703	10	30		ACEERN
C=C(CO)C(=O)Nc1cnc(C)nc1	1626852704	1170838177	/nfs/dbraw/zinc/83/81/77/1170838177.db2.gz	IKUFKRYIJNCXRJ-UHFFFAOYSA-N	0	0	193.206	0.272	10	30		ACEERN
C#CCNC(=O)c1cc(C#N)[nH]c1C	1628302611	1170838251	/nfs/dbraw/zinc/83/82/51/1170838251.db2.gz	VFJFKHHPVCEUQM-UHFFFAOYSA-N	0	0	187.202	0.558	10	30		ACEERN
C=C(C)CO[N-]C(=O)[C@@H]1CC[N@H+]1CC	1628318224	1170838316	/nfs/dbraw/zinc/83/83/16/1170838316.db2.gz	FUTNFFPGUGLSHK-VIFPVBQESA-N	0	0	198.266	0.705	10	30		ACEERN
C=CCNC(=O)C#CC1CC1	1628518651	1170838589	/nfs/dbraw/zinc/83/85/89/1170838589.db2.gz	FPUXGFBRMAOPER-UHFFFAOYSA-N	0	0	149.193	0.702	10	30		ACEERN
CON=CC(=O)N[C@H](C#N)C1CC1	1627416639	1170840517	/nfs/dbraw/zinc/84/05/17/1170840517.db2.gz	JXBKYHOOJFVHGR-SSDOTTSWSA-N	0	0	181.195	0.037	10	30		ACEERN
C=CCONC(=O)C[C@@H]1CCOC1	1627703632	1170838429	/nfs/dbraw/zinc/83/84/29/1170838429.db2.gz	JJBJMHDHFZAPSA-QMMMGPOBSA-N	0	0	185.223	0.647	10	30		ACEERN
C#CCCNC(=O)CC1(O)CCC1	1627845047	1170838461	/nfs/dbraw/zinc/83/84/61/1170838461.db2.gz	DFANXQSQOUHHHG-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
C=C(CO)C(=O)NC1(C)CC1	1628020674	1170838471	/nfs/dbraw/zinc/83/84/71/1170838471.db2.gz	XTYYQALSNYXVMA-UHFFFAOYSA-N	0	0	155.197	0.204	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](C)CC(N)=O	1626844169	1170838499	/nfs/dbraw/zinc/83/84/99/1170838499.db2.gz	PBAPIMNKOIPXAO-SFYZADRCSA-N	0	0	196.250	0.026	10	30		ACEERN
C=C(CO)C(=O)NCC1(CC)COC1	1627803400	1170838568	/nfs/dbraw/zinc/83/85/68/1170838568.db2.gz	OPGNYXUHTNBVIE-UHFFFAOYSA-N	0	0	199.250	0.078	10	30		ACEERN
CC#CC(=O)N[C@H]1CCn2ccnc21	1628189941	1170838631	/nfs/dbraw/zinc/83/86/31/1170838631.db2.gz	ZMWOERLDTASAPL-QMMMGPOBSA-N	0	0	189.218	0.467	10	30		ACEERN
C=CCONC(=O)c1cc(C)ncn1	1627707639	1170838658	/nfs/dbraw/zinc/83/86/58/1170838658.db2.gz	RXMQCFKRDJNUDT-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
N#C[C@@H](NC(=O)C#CC1CC1)C1CC1	1627416011	1170838664	/nfs/dbraw/zinc/83/86/64/1170838664.db2.gz	AQGPGXXTJOEKQB-SNVBAGLBSA-N	0	0	188.230	0.818	10	30		ACEERN
C#CCNC(=O)c1coc(C#N)c1	1628302026	1170838682	/nfs/dbraw/zinc/83/86/82/1170838682.db2.gz	LOOWSUICDLWUAR-UHFFFAOYSA-N	0	0	174.159	0.514	10	30		ACEERN
CON=CC(=O)NC(C)(C)C(F)F	1626888687	1170838806	/nfs/dbraw/zinc/83/88/06/1170838806.db2.gz	KBYNLIQDAVTYHA-UHFFFAOYSA-N	0	0	194.181	0.779	10	30		ACEERN
C#CC(C)(C)NC(=O)C=NOC	1628011844	1170838847	/nfs/dbraw/zinc/83/88/47/1170838847.db2.gz	FXARUBRRVWJHTH-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@@H]1CC[N@H+]1CC	1628287297	1170838868	/nfs/dbraw/zinc/83/88/68/1170838868.db2.gz	RWNRBEABFNCGDC-BDAKNGLRSA-N	0	0	198.266	0.703	10	30		ACEERN
C#CCNC(=O)c1ccc(C=O)s1	1628302301	1170838901	/nfs/dbraw/zinc/83/89/01/1170838901.db2.gz	PTWKVXWVBYCPED-UHFFFAOYSA-N	0	0	193.227	0.924	10	30		ACEERN
CN(C(=O)[C@@H]1C[C@@H]1C#N)C1(CO)CC1	1627067069	1170839068	/nfs/dbraw/zinc/83/90/68/1170839068.db2.gz	KHLVRXUVZUNJSQ-HTQZYQBOSA-N	0	0	194.234	0.129	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H](O)C1CCC1	1627653986	1170839080	/nfs/dbraw/zinc/83/90/80/1170839080.db2.gz	WBBZHMZSDZFQDE-CBAPKCEASA-N	0	0	196.250	0.566	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](C)CC(N)=O	1626844167	1170839089	/nfs/dbraw/zinc/83/90/89/1170839089.db2.gz	PBAPIMNKOIPXAO-HTQZYQBOSA-N	0	0	196.250	0.026	10	30		ACEERN
CC#CC(=O)NCc1nnc(CC)[nH]1	1628395085	1170839402	/nfs/dbraw/zinc/83/94/02/1170839402.db2.gz	DOEOBRHUPDMUDD-UHFFFAOYSA-N	0	0	192.222	0.007	10	30		ACEERN
C=CCONC(=O)c1cnc(C)[nH]1	1627703754	1170839098	/nfs/dbraw/zinc/83/90/98/1170839098.db2.gz	OZKRBZMKFBGUQY-UHFFFAOYSA-N	0	0	181.195	0.566	10	30		ACEERN
Cn1c(C=O)ccc1C(=O)NCC#N	1627706151	1170839119	/nfs/dbraw/zinc/83/91/19/1170839119.db2.gz	WMEMGYOAWDWTSZ-UHFFFAOYSA-N	0	0	191.190	0.091	10	30		ACEERN
C=C(C)CO[N-]C(=O)[C@H]1CC[N@H+]1CC	1628318223	1170839160	/nfs/dbraw/zinc/83/91/60/1170839160.db2.gz	FUTNFFPGUGLSHK-SECBINFHSA-N	0	0	198.266	0.705	10	30		ACEERN
CC[C@@H](NC(=O)CCCC#N)[C@H](C)O	1627416817	1170839218	/nfs/dbraw/zinc/83/92/18/1170839218.db2.gz	CSACXTYRZOMTEG-DTWKUNHWSA-N	0	0	198.266	0.956	10	30		ACEERN
C=CCONC(=O)c1ccnnc1C	1627703955	1170839227	/nfs/dbraw/zinc/83/92/27/1170839227.db2.gz	XVFDEZOBXURFTK-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C#CCCCNC(=O)[C@H]1CCN1CC	1626893451	1170839260	/nfs/dbraw/zinc/83/92/60/1170839260.db2.gz	QNUQZIXWYBPZBQ-SNVBAGLBSA-N	0	0	194.278	0.610	10	30		ACEERN
CN(CCC#N)C(=O)CCCCCO	1626881156	1170839320	/nfs/dbraw/zinc/83/93/20/1170839320.db2.gz	AQKXRJYUOXYHGS-UHFFFAOYSA-N	0	0	198.266	0.911	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NOC1CCC1	1627852026	1170839333	/nfs/dbraw/zinc/83/93/33/1170839333.db2.gz	FOPYLDRCTCIAOH-HTRCEHHLSA-N	0	0	180.207	0.746	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H](C)CC(N)=O	1626844170	1170839370	/nfs/dbraw/zinc/83/93/70/1170839370.db2.gz	PBAPIMNKOIPXAO-YUMQZZPRSA-N	0	0	196.250	0.026	10	30		ACEERN
CC#CC(=O)NCCC[C@@H]1CCOC1	1627671023	1170839486	/nfs/dbraw/zinc/83/94/86/1170839486.db2.gz	AIGOPDFBRKVIRB-SNVBAGLBSA-N	0	0	195.262	0.943	10	30		ACEERN
C=C(C)CONC(=O)c1cncnc1	1628314716	1170839528	/nfs/dbraw/zinc/83/95/28/1170839528.db2.gz	WRZKXIHTSKHJCV-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
Cc1[nH]c(C#N)cc1C(=O)NCC#N	1627706154	1170839724	/nfs/dbraw/zinc/83/97/24/1170839724.db2.gz	WTUMWNHHWGJJAM-UHFFFAOYSA-N	0	0	188.190	0.448	10	30		ACEERN
N#CCNC(=O)c1cc(Cl)no1	1627705946	1170839757	/nfs/dbraw/zinc/83/97/57/1170839757.db2.gz	RMSJQBCBIJWUDZ-UHFFFAOYSA-N	0	0	185.570	0.581	10	30		ACEERN
C=C(CO)C(=O)N(C)c1nccs1	1627094407	1170839804	/nfs/dbraw/zinc/83/98/04/1170839804.db2.gz	FEFPFOYWSIJCMT-UHFFFAOYSA-N	0	0	198.247	0.654	10	30		ACEERN
CNc1ncccc1C(=O)NCC#N	1627705561	1170839850	/nfs/dbraw/zinc/83/98/50/1170839850.db2.gz	BIWCQYRCYCISGP-UHFFFAOYSA-N	0	0	190.206	0.377	10	30		ACEERN
N#CC1(NC(=O)c2n[nH]cc2F)CC1	1627937886	1170839860	/nfs/dbraw/zinc/83/98/60/1170839860.db2.gz	NNOMFLOZMXOQDS-UHFFFAOYSA-N	0	0	194.169	0.335	10	30		ACEERN
CC[C@@H](NC(=O)CCCC#N)[C@@H](C)O	1627416819	1170839878	/nfs/dbraw/zinc/83/98/78/1170839878.db2.gz	CSACXTYRZOMTEG-RKDXNWHRSA-N	0	0	198.266	0.956	10	30		ACEERN
NC(=O)C(=O)/C=C/c1ccc(F)cc1	1628352111	1170839904	/nfs/dbraw/zinc/83/99/04/1170839904.db2.gz	ZAVQTHCZEQLDMA-ZZXKWVIFSA-N	0	0	193.177	0.893	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)CSC	1628290481	1170839945	/nfs/dbraw/zinc/83/99/45/1170839945.db2.gz	DWAHVDALYIDQHV-ZETCQYMHSA-N	0	0	189.280	0.403	10	30		ACEERN
CC[C@H](NC(=O)CCCC#N)[C@@H](C)O	1627416816	1170839997	/nfs/dbraw/zinc/83/99/97/1170839997.db2.gz	CSACXTYRZOMTEG-BDAKNGLRSA-N	0	0	198.266	0.956	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCn2ccnc21	1628189940	1170840078	/nfs/dbraw/zinc/84/00/78/1170840078.db2.gz	ZMWOERLDTASAPL-MRVPVSSYSA-N	0	0	189.218	0.467	10	30		ACEERN
C=CCONC(=O)CCc1ncc[nH]1	1627703525	1170840101	/nfs/dbraw/zinc/84/01/01/1170840101.db2.gz	DSDYJXXLJATQFD-UHFFFAOYSA-N	0	0	195.222	0.576	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)CSC	1628290480	1170840164	/nfs/dbraw/zinc/84/01/64/1170840164.db2.gz	DWAHVDALYIDQHV-SSDOTTSWSA-N	0	0	189.280	0.403	10	30		ACEERN
C=C[C@H](C)O[N-]C(=O)[C@@H]1CC[N@H+]1CC	1628287299	1170840177	/nfs/dbraw/zinc/84/01/77/1170840177.db2.gz	RWNRBEABFNCGDC-IUCAKERBSA-N	0	0	198.266	0.703	10	30		ACEERN
Cn1cc(C=O)cc1C(=O)NCC#N	1632145385	1170845785	/nfs/dbraw/zinc/84/57/85/1170845785.db2.gz	OLTOYECRSWZRDW-UHFFFAOYSA-N	0	0	191.190	0.091	10	30		ACEERN
C[C@]1(C(=O)NCC#N)CCCCO1	1627706092	1170840327	/nfs/dbraw/zinc/84/03/27/1170840327.db2.gz	USTFRRWVPHDEPS-SECBINFHSA-N	0	0	182.223	0.585	10	30		ACEERN
C#CCCNC(=O)Cc1[nH]cnc1C	1627845174	1170840342	/nfs/dbraw/zinc/84/03/42/1170840342.db2.gz	IQXXRSGVQQLCFD-UHFFFAOYSA-N	0	0	191.234	0.400	10	30		ACEERN
CN(CC#N)C(=O)c1ncccc1N	1627266666	1170840391	/nfs/dbraw/zinc/84/03/91/1170840391.db2.gz	DXUWXHPONUTWTB-UHFFFAOYSA-N	0	0	190.206	0.259	10	30		ACEERN
CC#CC(=O)N[C@@H]1C(=O)OCC1(C)C	1627031729	1170840403	/nfs/dbraw/zinc/84/04/03/1170840403.db2.gz	RXTPVLJFHDPVQF-MRVPVSSYSA-N	0	0	195.218	0.078	10	30		ACEERN
C[C@@]1(C(=O)NCC#N)CCCCO1	1627706094	1170840428	/nfs/dbraw/zinc/84/04/28/1170840428.db2.gz	USTFRRWVPHDEPS-VIFPVBQESA-N	0	0	182.223	0.585	10	30		ACEERN
N#CC1(NC(=O)[C@@H]2CC2(F)F)CC1	1627938506	1170840438	/nfs/dbraw/zinc/84/04/38/1170840438.db2.gz	ZTFKRGKGGLJHPM-YFKPBYRVSA-N	0	0	186.161	0.814	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N(C)CC#N	1627267331	1170840469	/nfs/dbraw/zinc/84/04/69/1170840469.db2.gz	XMEAWIVECRUGMW-BDAKNGLRSA-N	0	0	194.234	0.559	10	30		ACEERN
NC(=O)C(=O)/C=C\c1ccc(F)cc1	1628352110	1170840533	/nfs/dbraw/zinc/84/05/33/1170840533.db2.gz	ZAVQTHCZEQLDMA-UTCJRWHESA-N	0	0	193.177	0.893	10	30		ACEERN
N#CC1(NC(=O)[C@H]2CC2(F)F)CC1	1627938500	1170840614	/nfs/dbraw/zinc/84/06/14/1170840614.db2.gz	ZTFKRGKGGLJHPM-RXMQYKEDSA-N	0	0	186.161	0.814	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cnccc1C	1628445784	1170840703	/nfs/dbraw/zinc/84/07/03/1170840703.db2.gz	LZLWYFFWGKHESK-SECBINFHSA-N	0	0	192.218	0.875	10	30		ACEERN
CC[C@H](NC(=O)CCCC#N)[C@H](C)O	1627416818	1170840729	/nfs/dbraw/zinc/84/07/29/1170840729.db2.gz	CSACXTYRZOMTEG-IUCAKERBSA-N	0	0	198.266	0.956	10	30		ACEERN
CC#CC(=O)NCCC[C@H]1CCOC1	1627671022	1170840790	/nfs/dbraw/zinc/84/07/90/1170840790.db2.gz	AIGOPDFBRKVIRB-JTQLQIEISA-N	0	0	195.262	0.943	10	30		ACEERN
CON=CC(=O)N[C@@H](C#N)C1CC1	1627416640	1170840803	/nfs/dbraw/zinc/84/08/03/1170840803.db2.gz	JXBKYHOOJFVHGR-ZETCQYMHSA-N	0	0	181.195	0.037	10	30		ACEERN
C=CCONC(=O)c1ccc(O)cn1	1627707609	1170840820	/nfs/dbraw/zinc/84/08/20/1170840820.db2.gz	RCASOTZUPHGIGX-UHFFFAOYSA-N	0	0	194.190	0.635	10	30		ACEERN
CC(=O)CC1(C(=O)NCC#N)CCC1	1627705778	1170840868	/nfs/dbraw/zinc/84/08/68/1170840868.db2.gz	LGMRTYIDIZSSAB-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCOC1(C)C	1627870528	1170840983	/nfs/dbraw/zinc/84/09/83/1170840983.db2.gz	IAPGMMBCWGHNNG-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
CCN(CC(C)=O)C(=O)[C@@H]1C[C@@H]1C#N	1628382268	1170841024	/nfs/dbraw/zinc/84/10/24/1170841024.db2.gz	LGDLDNQNXJOWMF-RKDXNWHRSA-N	0	0	194.234	0.584	10	30		ACEERN
CON=CC(=O)Nc1cnoc1	1627760802	1170841101	/nfs/dbraw/zinc/84/11/01/1170841101.db2.gz	FDKQDRXNICZEHT-UHFFFAOYSA-N	0	0	169.140	0.245	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](C)CC(N)=O	1626844168	1170841115	/nfs/dbraw/zinc/84/11/15/1170841115.db2.gz	PBAPIMNKOIPXAO-JGVFFNPUSA-N	0	0	196.250	0.026	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cnccc1C	1628445785	1170841123	/nfs/dbraw/zinc/84/11/23/1170841123.db2.gz	LZLWYFFWGKHESK-VIFPVBQESA-N	0	0	192.218	0.875	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NC1CC1	1628440234	1170841134	/nfs/dbraw/zinc/84/11/34/1170841134.db2.gz	UCOFKLDGQDINSB-BDAKNGLRSA-N	0	0	181.235	0.856	10	30		ACEERN
C=C(CO)C(=O)N(C)c1cccnc1	1627152710	1170841142	/nfs/dbraw/zinc/84/11/42/1170841142.db2.gz	IJXIRKCEQDRYOY-UHFFFAOYSA-N	0	0	192.218	0.593	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@H](O)C1CCC1	1627653988	1170841213	/nfs/dbraw/zinc/84/12/13/1170841213.db2.gz	WBBZHMZSDZFQDE-VXNVDRBHSA-N	0	0	196.250	0.566	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(N)=O	1628352057	1170841269	/nfs/dbraw/zinc/84/12/69/1170841269.db2.gz	WGXJNALIRCXYKP-RITPCOANSA-N	0	0	141.170	0.063	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1CCN1CC	1626893350	1170841331	/nfs/dbraw/zinc/84/13/31/1170841331.db2.gz	QNUQZIXWYBPZBQ-JTQLQIEISA-N	0	0	194.278	0.610	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCOC1(C)C	1627870529	1170841437	/nfs/dbraw/zinc/84/14/37/1170841437.db2.gz	IAPGMMBCWGHNNG-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C1CCN(C(=O)C(=C)CO)CC1	1628143708	1170841579	/nfs/dbraw/zinc/84/15/79/1170841579.db2.gz	UMRPXHDFMZLOQJ-UHFFFAOYSA-N	0	0	181.235	0.714	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H](O)C1CCC1	1627653985	1170841652	/nfs/dbraw/zinc/84/16/52/1170841652.db2.gz	WBBZHMZSDZFQDE-APPZFPTMSA-N	0	0	196.250	0.566	10	30		ACEERN
N#CC1(NC(=O)[C@H]2CCC=CO2)CC1	1627938337	1170841717	/nfs/dbraw/zinc/84/17/17/1170841717.db2.gz	XFUVZGQJUDRREP-MRVPVSSYSA-N	0	0	192.218	0.851	10	30		ACEERN
Cn1cnc(NC(=O)C#CC2CC2)n1	1628777857	1170841771	/nfs/dbraw/zinc/84/17/71/1170841771.db2.gz	OWTQRVOFHCAMHS-UHFFFAOYSA-N	0	0	190.206	0.167	10	30		ACEERN
O=C(C#CC1CC1)N[C@H]1CCCOC1	1629092389	1170841812	/nfs/dbraw/zinc/84/18/12/1170841812.db2.gz	LJDCJIYIVVYOFW-JTQLQIEISA-N	0	0	193.246	0.695	10	30		ACEERN
O=C(C#CC1CC1)NCc1ccon1	1629162300	1170841853	/nfs/dbraw/zinc/84/18/53/1170841853.db2.gz	GCSYBHGPOWUZHZ-UHFFFAOYSA-N	0	0	190.202	0.704	10	30		ACEERN
N#CC1(NC(=O)[C@H](O)C2CCC2)CC1	1629113573	1170841881	/nfs/dbraw/zinc/84/18/81/1170841881.db2.gz	KOPGGSHRUBYTAV-MRVPVSSYSA-N	0	0	194.234	0.320	10	30		ACEERN
CCONC(=O)C#CC1CC1	1629218211	1170841935	/nfs/dbraw/zinc/84/19/35/1170841935.db2.gz	JFEGVPVEMSYGCL-UHFFFAOYSA-N	0	0	153.181	0.468	10	30		ACEERN
CC#CC(=O)N(C)CC(C)(C)CO	1628712905	1170842007	/nfs/dbraw/zinc/84/20/07/1170842007.db2.gz	JEEJVXHMRULTKV-UHFFFAOYSA-N	0	0	183.251	0.487	10	30		ACEERN
CCN1CC[C@@H]1C(=O)NC[C@@H](C)C#N	1629318636	1170842049	/nfs/dbraw/zinc/84/20/49/1170842049.db2.gz	BFJKGEHDSYEXKX-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
C=C1CN(C(=O)c2ccc[n+]([O-])c2)C1	1629145331	1170842235	/nfs/dbraw/zinc/84/22/35/1170842235.db2.gz	MGBPBRAICBLGKP-UHFFFAOYSA-N	0	0	190.202	0.332	10	30		ACEERN
C=C1CN(C(=O)c2cc(=O)cc[nH]2)C1	1629145400	1170842320	/nfs/dbraw/zinc/84/23/20/1170842320.db2.gz	NKJUXRFEZGFNFK-UHFFFAOYSA-N	0	0	190.202	0.387	10	30		ACEERN
C=C1CN(C(=O)c2ccc(C#N)nc2)C1	1629145603	1170842726	/nfs/dbraw/zinc/84/27/26/1170842726.db2.gz	WWXFKVGYUUKMNA-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
CC[C@@](C)(O)CNC(=O)C#CC1CC1	1628764501	1170842739	/nfs/dbraw/zinc/84/27/39/1170842739.db2.gz	SAVPZSOTYVWIGF-LLVKDONJSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)[C@@H](C)C1	1628704591	1170842747	/nfs/dbraw/zinc/84/27/47/1170842747.db2.gz	YTBQOFYKPLNNAP-OCAPTIKFSA-N	0	0	183.251	0.649	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H]2CCOC2)C1	1628994447	1170842827	/nfs/dbraw/zinc/84/28/27/1170842827.db2.gz	UFXVFSHJWPGTCU-VIFPVBQESA-N	0	0	196.250	0.604	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@H]1C	1628726907	1170842877	/nfs/dbraw/zinc/84/28/77/1170842877.db2.gz	FDSCDEMSQYSYNH-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
CCN1CC[C@H]1C(=O)NC[C@H](C)C#N	1629318635	1170842887	/nfs/dbraw/zinc/84/28/87/1170842887.db2.gz	BFJKGEHDSYEXKX-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N(C)OC	1629268370	1170842952	/nfs/dbraw/zinc/84/29/52/1170842952.db2.gz	HDHITEZIYKQESM-IUCAKERBSA-N	0	0	199.250	0.987	10	30		ACEERN
C=C1CN(C(=O)c2nccnc2N)C1	1629145722	1170843021	/nfs/dbraw/zinc/84/30/21/1170843021.db2.gz	YHKQLOXJVWDSJO-UHFFFAOYSA-N	0	0	190.206	0.071	10	30		ACEERN
CCOC1CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1628531505	1170843195	/nfs/dbraw/zinc/84/31/95/1170843195.db2.gz	MJJYCTDFIWVJIA-VXNVDRBHSA-N	0	0	194.234	0.393	10	30		ACEERN
C=C(CO)C(=O)NCCC(C)(F)F	1628745276	1170843227	/nfs/dbraw/zinc/84/32/27/1170843227.db2.gz	KWCFWOIRSUMKSL-UHFFFAOYSA-N	0	0	193.193	0.696	10	30		ACEERN
CC[C@](C)(O)CNC(=O)C#CC1CC1	1628764502	1170843242	/nfs/dbraw/zinc/84/32/42/1170843242.db2.gz	SAVPZSOTYVWIGF-NSHDSACASA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCONC(=O)CCCCCO	1629149814	1170843336	/nfs/dbraw/zinc/84/33/36/1170843336.db2.gz	FLCQQPMHFFTFHB-UHFFFAOYSA-N	0	0	185.223	0.220	10	30		ACEERN
N#CC1(NC(=O)[C@@H](O)C2CCC2)CC1	1629113574	1170843366	/nfs/dbraw/zinc/84/33/66/1170843366.db2.gz	KOPGGSHRUBYTAV-QMMMGPOBSA-N	0	0	194.234	0.320	10	30		ACEERN
C=CCNC(=O)c1ccc(C#N)n1C	1628519268	1170843464	/nfs/dbraw/zinc/84/34/64/1170843464.db2.gz	XZHRYJRTKOWCPY-UHFFFAOYSA-N	0	0	189.218	0.813	10	30		ACEERN
C#CCONC(=O)c1ccc(OC)o1	1629150242	1170843614	/nfs/dbraw/zinc/84/36/14/1170843614.db2.gz	WSWUDQBHRDKHDJ-UHFFFAOYSA-N	0	0	195.174	0.583	10	30		ACEERN
CCN1CC[C@H]1C(=O)NC[C@@H](C)C#N	1629318637	1170843665	/nfs/dbraw/zinc/84/36/65/1170843665.db2.gz	BFJKGEHDSYEXKX-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CCONC(=O)c1ccc(Cl)[nH]1	1629149805	1170843741	/nfs/dbraw/zinc/84/37/41/1170843741.db2.gz	DTWGHJJMDSVUEL-UHFFFAOYSA-N	0	0	198.609	0.963	10	30		ACEERN
C=C1CN(C(=O)NC[C@H]2CCOC2)C1	1628994446	1170843890	/nfs/dbraw/zinc/84/38/90/1170843890.db2.gz	UFXVFSHJWPGTCU-SECBINFHSA-N	0	0	196.250	0.604	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@@H]1C	1628726908	1170844037	/nfs/dbraw/zinc/84/40/37/1170844037.db2.gz	FDSCDEMSQYSYNH-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
CCN1CC[C@@H]1C(=O)NC[C@H](C)C#N	1629318638	1170844049	/nfs/dbraw/zinc/84/40/49/1170844049.db2.gz	BFJKGEHDSYEXKX-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)[C@H](C)C1	1628704590	1170844086	/nfs/dbraw/zinc/84/40/86/1170844086.db2.gz	YTBQOFYKPLNNAP-HTQZYQBOSA-N	0	0	183.251	0.649	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)[C@@H](C)C1	1628704592	1170844191	/nfs/dbraw/zinc/84/41/91/1170844191.db2.gz	YTBQOFYKPLNNAP-YUMQZZPRSA-N	0	0	183.251	0.649	10	30		ACEERN
CC#CC(=O)Nc1nnn(C)c1C	1629858127	1170844317	/nfs/dbraw/zinc/84/43/17/1170844317.db2.gz	CDCONHKNAJYVRT-UHFFFAOYSA-N	0	0	178.195	0.085	10	30		ACEERN
C[C@@H](CCO)CNC(=O)C#CC1CC1	1629909986	1170844412	/nfs/dbraw/zinc/84/44/12/1170844412.db2.gz	QSKBTOSWQQXZIL-VIFPVBQESA-N	0	0	195.262	0.535	10	30		ACEERN
C[C@H](CCO)CNC(=O)C#CC1CC1	1629909985	1170844434	/nfs/dbraw/zinc/84/44/34/1170844434.db2.gz	QSKBTOSWQQXZIL-SECBINFHSA-N	0	0	195.262	0.535	10	30		ACEERN
COCC#CC(=O)NCC1CCCC1	1629858713	1170844544	/nfs/dbraw/zinc/84/45/44/1170844544.db2.gz	MPMGEQYQMLPEBE-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CC(=O)N1CCn2nccc2C1	1629916689	1170844626	/nfs/dbraw/zinc/84/46/26/1170844626.db2.gz	FLMPUGRPNASHOX-UHFFFAOYSA-N	0	0	189.218	0.249	10	30		ACEERN
O=C(C#CC1CC1)NCCN1CCC1	1632318216	1170845009	/nfs/dbraw/zinc/84/50/09/1170845009.db2.gz	PZSHFSMVLOAGMC-UHFFFAOYSA-N	0	0	192.262	0.222	10	30		ACEERN
C=C(CO)C(=O)N1CC(F)(F)C1	1632660170	1170845079	/nfs/dbraw/zinc/84/50/79/1170845079.db2.gz	FNDBZVKRCBSNTQ-UHFFFAOYSA-N	0	0	177.150	0.012	10	30		ACEERN
C=C1CN(C(=O)c2cc(C=O)c[nH]2)C1	1632675421	1170845171	/nfs/dbraw/zinc/84/51/71/1170845171.db2.gz	ZNIYSWSKSIMCSZ-UHFFFAOYSA-N	0	0	190.202	0.839	10	30		ACEERN
N#CCNC(=O)COc1ccsn1	1632151177	1170845185	/nfs/dbraw/zinc/84/51/85/1170845185.db2.gz	QDUVARXMVZPHPU-UHFFFAOYSA-N	0	0	197.219	0.162	10	30		ACEERN
CCOc1cc(C(=O)NCC#N)on1	1632145913	1170845224	/nfs/dbraw/zinc/84/52/24/1170845224.db2.gz	XXTPKVJZLYXSLA-UHFFFAOYSA-N	0	0	195.178	0.327	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@H]1C1CC1	1632548618	1170845290	/nfs/dbraw/zinc/84/52/90/1170845290.db2.gz	XBGVATCBXRXTFR-JTQLQIEISA-N	0	0	195.262	0.936	10	30		ACEERN
Cc1cc(CCC(=O)NCC#N)[nH]n1	1632150858	1170845322	/nfs/dbraw/zinc/84/53/22/1170845322.db2.gz	NKWNGCBMBPHNES-UHFFFAOYSA-N	0	0	192.222	0.291	10	30		ACEERN
C=C[C@](C)(O)CC(=O)Nc1cnoc1	1632212736	1170845036	/nfs/dbraw/zinc/84/50/36/1170845036.db2.gz	OPHOKIDEVJTVSP-VIFPVBQESA-N	0	0	196.206	0.940	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C#N	1632383770	1170845486	/nfs/dbraw/zinc/84/54/86/1170845486.db2.gz	WKRAYQAJYJHRGP-HRDYMLBCSA-N	0	0	191.234	0.955	10	30		ACEERN
COc1cccnc1C(=O)NCC#N	1632151144	1170845587	/nfs/dbraw/zinc/84/55/87/1170845587.db2.gz	PKNPOBYPTQZHQO-UHFFFAOYSA-N	0	0	191.190	0.344	10	30		ACEERN
C[C@@H](NC(=O)C#CC(C)(C)C)C(N)=O	1632594929	1170845600	/nfs/dbraw/zinc/84/56/00/1170845600.db2.gz	YEGMAKOPMVVYMQ-SSDOTTSWSA-N	0	0	196.250	0.026	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)Nc1cnoc1	1632212733	1170845685	/nfs/dbraw/zinc/84/56/85/1170845685.db2.gz	OPHOKIDEVJTVSP-SECBINFHSA-N	0	0	196.206	0.940	10	30		ACEERN
C#CCONC(=O)c1ccc(C=O)[nH]1	1632678286	1170845698	/nfs/dbraw/zinc/84/56/98/1170845698.db2.gz	IEWZNMKRMVYSIP-UHFFFAOYSA-N	0	0	192.174	0.122	10	30		ACEERN
C#CCONC(=O)c1cc(C=O)c[nH]1	1632678291	1170845761	/nfs/dbraw/zinc/84/57/61/1170845761.db2.gz	IIOUDJMFWMMTNC-UHFFFAOYSA-N	0	0	192.174	0.122	10	30		ACEERN
Cn1c(C#N)ccc1C(=O)NCC#N	1632144959	1170845773	/nfs/dbraw/zinc/84/57/73/1170845773.db2.gz	IIKFIWBIWUBHSH-UHFFFAOYSA-N	0	0	188.190	0.150	10	30		ACEERN
N#CCN(CC#N)C(=O)[C@@H]1C[C@@H]1C#N	1632145072	1170845856	/nfs/dbraw/zinc/84/58/56/1170845856.db2.gz	MIERRBQMUQWEQY-HTQZYQBOSA-N	0	0	188.190	0.022	10	30		ACEERN
N#CCNC(=O)Cc1ccnc(F)c1	1632144972	1170845901	/nfs/dbraw/zinc/84/59/01/1170845901.db2.gz	IXWPOIDZTBMHJO-UHFFFAOYSA-N	0	0	193.181	0.403	10	30		ACEERN
N#CCNC(=O)c1cccc(O)c1F	1632151184	1170846046	/nfs/dbraw/zinc/84/60/46/1170846046.db2.gz	QFROSCHUKUHLIK-UHFFFAOYSA-N	0	0	194.165	0.785	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@@H]1C1CC1	1632548624	1170846228	/nfs/dbraw/zinc/84/62/28/1170846228.db2.gz	XBGVATCBXRXTFR-SNVBAGLBSA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@@H](CCO)NC(=O)C#CC1CC1	1632355708	1170846238	/nfs/dbraw/zinc/84/62/38/1170846238.db2.gz	UGZXETOLZRMVMA-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@H](CCO)NC(=O)C#CC1CC1	1632355701	1170846266	/nfs/dbraw/zinc/84/62/66/1170846266.db2.gz	UGZXETOLZRMVMA-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
CC(C)n1ccnc1C(=O)NCC#N	1632150845	1170846279	/nfs/dbraw/zinc/84/62/79/1170846279.db2.gz	MVFZRRCBJSNRHE-UHFFFAOYSA-N	0	0	192.222	0.717	10	30		ACEERN
C[C@@]1(C(=O)NCCC#N)CCCCO1	1634246340	1170846443	/nfs/dbraw/zinc/84/64/43/1170846443.db2.gz	WBFVROIAXAWKCI-JTQLQIEISA-N	0	0	196.250	0.975	10	30		ACEERN
C=CCN(C)C(=O)c1cc(N)ccn1	1634541679	1170846647	/nfs/dbraw/zinc/84/66/47/1170846647.db2.gz	GKWOQKLJBJJFDQ-UHFFFAOYSA-N	0	0	191.234	0.922	10	30		ACEERN
C=CCO[N-]C(=O)[C@H](C)n1ccnc1	1635640314	1170846741	/nfs/dbraw/zinc/84/67/41/1170846741.db2.gz	FPDZZXPGWBUFLP-QMMMGPOBSA-N	0	0	195.222	0.678	10	30		ACEERN
C=C[C@H](COC)NC(=O)/C=C/OCC	1634649707	1170846770	/nfs/dbraw/zinc/84/67/70/1170846770.db2.gz	CTABALVKXHJUAJ-XCODYQFDSA-N	0	0	199.250	0.854	10	30		ACEERN
COCCONC(=O)C#CC1CC1	1634618469	1170846876	/nfs/dbraw/zinc/84/68/76/1170846876.db2.gz	UJLQSRZIASPHHQ-UHFFFAOYSA-N	0	0	183.207	0.094	10	30		ACEERN
C=C(CO)C(=O)N[C@]1(CC)CCOC1	1634807309	1170846941	/nfs/dbraw/zinc/84/69/41/1170846941.db2.gz	YNXBZAVDFTWXHI-SNVBAGLBSA-N	0	0	199.250	0.220	10	30		ACEERN
C=C(CC)C(=O)n1ncc(C#N)c1N	1634236377	1170847068	/nfs/dbraw/zinc/84/70/68/1170847068.db2.gz	SHMWDOALKARGKK-UHFFFAOYSA-N	0	0	190.206	0.943	10	30		ACEERN
N#CCCNC(=O)NC1(CCO)CC1	1634809598	1170847108	/nfs/dbraw/zinc/84/71/08/1170847108.db2.gz	YICGQXHYNULPGW-UHFFFAOYSA-N	0	0	197.238	0.114	10	30		ACEERN
C=CCONC(=O)c1ccn(C)c1	1635641069	1170847163	/nfs/dbraw/zinc/84/71/63/1170847163.db2.gz	UVOUAIYISLNKKI-UHFFFAOYSA-N	0	0	180.207	0.873	10	30		ACEERN
C=C(CO)C(=O)N1CC(C)C1	1635494045	1170847210	/nfs/dbraw/zinc/84/72/10/1170847210.db2.gz	VXPHWRGJJXXKDJ-UHFFFAOYSA-N	0	0	155.197	0.013	10	30		ACEERN
CC#CC(=O)NCc1ccnc(F)c1	1634549620	1170847240	/nfs/dbraw/zinc/84/72/40/1170847240.db2.gz	AWHFGLMFMQIDSS-UHFFFAOYSA-N	0	0	192.193	0.860	10	30		ACEERN
C=C(CO)C(=O)N[C@@]1(CC)CCOC1	1634807308	1170847267	/nfs/dbraw/zinc/84/72/67/1170847267.db2.gz	YNXBZAVDFTWXHI-JTQLQIEISA-N	0	0	199.250	0.220	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C[C@](C)(O)C=C	1634324363	1170847330	/nfs/dbraw/zinc/84/73/30/1170847330.db2.gz	AOSHOLDTIVTWIR-GXSJLCMTSA-N	0	0	195.262	0.794	10	30		ACEERN
C=C[C@@H](COC)NC(=O)/C=C\OCC	1634649705	1170847483	/nfs/dbraw/zinc/84/74/83/1170847483.db2.gz	CTABALVKXHJUAJ-NMTCXDENSA-N	0	0	199.250	0.854	10	30		ACEERN
C=C(C)CCNC(=O)N(C)CCO	1635427226	1170847606	/nfs/dbraw/zinc/84/76/06/1170847606.db2.gz	RNZFFMTUAJJEPT-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
C[C@@H](C#N)NC(=O)C#CC1CC1	1634093742	1170847617	/nfs/dbraw/zinc/84/76/17/1170847617.db2.gz	NXPLILNELCFGFN-ZETCQYMHSA-N	0	0	162.192	0.428	10	30		ACEERN
N#C[C@H](CO)NC(=O)c1ccccc1	1635475716	1170847749	/nfs/dbraw/zinc/84/77/49/1170847749.db2.gz	HRWZIINSJZYZQG-SECBINFHSA-N	0	0	190.202	0.301	10	30		ACEERN
C=CCONC(=O)c1nonc1C	1635641253	1170849028	/nfs/dbraw/zinc/84/90/28/1170849028.db2.gz	YGUCIOSJPKHLCC-UHFFFAOYSA-N	0	0	183.167	0.225	10	30		ACEERN
C=C/C=C/CC(=O)NCC#CCO	1634026830	1170847922	/nfs/dbraw/zinc/84/79/22/1170847922.db2.gz	GMWKXDQZWJVYNH-ONEGZZNKSA-N	0	0	179.219	0.231	10	30		ACEERN
C=C(CO)C(=O)NCC1(CC)CC1	1634955037	1170847717	/nfs/dbraw/zinc/84/77/17/1170847717.db2.gz	FYGHTTFIYBEHRL-UHFFFAOYSA-N	0	0	183.251	0.841	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H](O)C1CCC1	1634093873	1170848104	/nfs/dbraw/zinc/84/81/04/1170848104.db2.gz	SLZCHKDXJBCHIV-XPUUQOCRSA-N	0	0	182.223	0.176	10	30		ACEERN
N#C[C@@H](CO)NC(=O)c1ccccc1	1635475717	1170848115	/nfs/dbraw/zinc/84/81/15/1170848115.db2.gz	HRWZIINSJZYZQG-VIFPVBQESA-N	0	0	190.202	0.301	10	30		ACEERN
Cc1nc[nH]c1CC(=O)NCCC#N	1634245796	1170848149	/nfs/dbraw/zinc/84/81/49/1170848149.db2.gz	CKWJLAXBODBNPC-UHFFFAOYSA-N	0	0	192.222	0.291	10	30		ACEERN
C=CCONC(=O)c1cc[nH]c1	1635640552	1170848202	/nfs/dbraw/zinc/84/82/02/1170848202.db2.gz	KZVYAXCEVZVVNO-UHFFFAOYSA-N	0	0	166.180	0.862	10	30		ACEERN
COCC1(NC(=O)C#CC2CC2)CC1	1635440218	1170848314	/nfs/dbraw/zinc/84/83/14/1170848314.db2.gz	WTEATILWUODCQB-UHFFFAOYSA-N	0	0	193.246	0.695	10	30		ACEERN
C=CCONC(=O)c1c[nH]c(C#N)c1	1635646683	1170848344	/nfs/dbraw/zinc/84/83/44/1170848344.db2.gz	QUWYIECTILNBLX-UHFFFAOYSA-N	0	0	191.190	0.734	10	30		ACEERN
C=CCONC(=O)N(C)OC	1635306506	1170848424	/nfs/dbraw/zinc/84/84/24/1170848424.db2.gz	RCFFZYRIGMTSEC-UHFFFAOYSA-N	0	0	160.173	0.307	10	30		ACEERN
CC#CC(=O)Nc1cc([N+](=O)[O-])n[nH]1	1634604229	1170848447	/nfs/dbraw/zinc/84/84/47/1170848447.db2.gz	MWSOXGLVXMVSHO-UHFFFAOYSA-N	0	0	194.150	0.280	10	30		ACEERN
C=CCO[N-]C(=O)[C@@H]1CC[N@H+]1CC	1635646989	1170848474	/nfs/dbraw/zinc/84/84/74/1170848474.db2.gz	XNXWVCICHMFRJK-QMMMGPOBSA-N	0	0	184.239	0.314	10	30		ACEERN
CC[C@H](NC(=O)C#CC1CC1)[C@@H](C)O	1635347365	1170848535	/nfs/dbraw/zinc/84/85/35/1170848535.db2.gz	ZATFEONOCUUCMJ-SCZZXKLOSA-N	0	0	195.262	0.675	10	30		ACEERN
C=C1CN(C(=O)NOCC2CC2)C1	1635618619	1170848602	/nfs/dbraw/zinc/84/86/02/1170848602.db2.gz	SYUVIIASBUQZFN-UHFFFAOYSA-N	0	0	182.223	0.909	10	30		ACEERN
CC[C@@H](NC(=O)C#CC1CC1)[C@H](C)O	1635347366	1170848625	/nfs/dbraw/zinc/84/86/25/1170848625.db2.gz	ZATFEONOCUUCMJ-WCBMZHEXSA-N	0	0	195.262	0.675	10	30		ACEERN
C=C(C)CNC(=O)c1ns[nH]c1=O	1634557452	1170848695	/nfs/dbraw/zinc/84/86/95/1170848695.db2.gz	VKVALNAFOTVPJJ-UHFFFAOYSA-N	0	0	199.235	0.550	10	30		ACEERN
CC[C@@H](NC(=O)C#CC1CC1)[C@@H](C)O	1635347364	1170848702	/nfs/dbraw/zinc/84/87/02/1170848702.db2.gz	ZATFEONOCUUCMJ-PSASIEDQSA-N	0	0	195.262	0.675	10	30		ACEERN
C=C[C@H](COC)NC(=O)/C=C\OCC	1634649704	1170848720	/nfs/dbraw/zinc/84/87/20/1170848720.db2.gz	CTABALVKXHJUAJ-ATJFRQLMSA-N	0	0	199.250	0.854	10	30		ACEERN
C=CCN(CCOC)C(=O)C(=C)CO	1634516284	1170848892	/nfs/dbraw/zinc/84/88/92/1170848892.db2.gz	ODMMOKHPFXHLPI-UHFFFAOYSA-N	0	0	199.250	0.196	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NCCC#N	1635343399	1170848980	/nfs/dbraw/zinc/84/89/80/1170848980.db2.gz	UXBGHRVPPSESJU-BDAKNGLRSA-N	0	0	194.234	0.607	10	30		ACEERN
C=C1CN(C(=O)NCC2(C#N)CC2)C1	1634805980	1170849019	/nfs/dbraw/zinc/84/90/19/1170849019.db2.gz	OPKOQVDSVXOBDX-UHFFFAOYSA-N	0	0	191.234	0.872	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H](O)C1CCC1	1634093872	1170849087	/nfs/dbraw/zinc/84/90/87/1170849087.db2.gz	SLZCHKDXJBCHIV-POYBYMJQSA-N	0	0	182.223	0.176	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C[C@](C)(O)C=C	1634324365	1170849194	/nfs/dbraw/zinc/84/91/94/1170849194.db2.gz	AOSHOLDTIVTWIR-MWLCHTKSSA-N	0	0	195.262	0.794	10	30		ACEERN
C=CCONC(=O)N1CCCO1	1635306662	1170849314	/nfs/dbraw/zinc/84/93/14/1170849314.db2.gz	TXMYDMGTAKCYQD-UHFFFAOYSA-N	0	0	172.184	0.451	10	30		ACEERN
C=CCO[N-]C(=O)[C@H]1CC[N@H+]1CC	1635646988	1170849321	/nfs/dbraw/zinc/84/93/21/1170849321.db2.gz	XNXWVCICHMFRJK-MRVPVSSYSA-N	0	0	184.239	0.314	10	30		ACEERN
C[C@]1(C(=O)NCCC#N)CCCCO1	1634246341	1170849395	/nfs/dbraw/zinc/84/93/95/1170849395.db2.gz	WBFVROIAXAWKCI-SNVBAGLBSA-N	0	0	196.250	0.975	10	30		ACEERN
C=C(CO)C(=O)NCC1(CC#N)CC1	1634428217	1170849479	/nfs/dbraw/zinc/84/94/79/1170849479.db2.gz	MNBJWMFHDTXSFT-UHFFFAOYSA-N	0	0	194.234	0.345	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C[C@@](C)(O)C=C	1634324364	1170849504	/nfs/dbraw/zinc/84/95/04/1170849504.db2.gz	AOSHOLDTIVTWIR-KOLCDFICSA-N	0	0	195.262	0.794	10	30		ACEERN
C=CCO[N-]C(=O)[C@@H](C)n1ccnc1	1635640313	1170849631	/nfs/dbraw/zinc/84/96/31/1170849631.db2.gz	FPDZZXPGWBUFLP-MRVPVSSYSA-N	0	0	195.222	0.678	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C[C@@](C)(O)C=C	1634324367	1170849713	/nfs/dbraw/zinc/84/97/13/1170849713.db2.gz	AOSHOLDTIVTWIR-ONGXEEELSA-N	0	0	195.262	0.794	10	30		ACEERN
C=C[C@@H](COC)NC(=O)/C=C/OCC	1634649706	1170849742	/nfs/dbraw/zinc/84/97/42/1170849742.db2.gz	CTABALVKXHJUAJ-UCUJLANTSA-N	0	0	199.250	0.854	10	30		ACEERN
C=CCONC(=O)c1ccc(C=O)[nH]1	1635640316	1170849755	/nfs/dbraw/zinc/84/97/55/1170849755.db2.gz	FQAQFUPGJNJAKX-UHFFFAOYSA-N	0	0	194.190	0.675	10	30		ACEERN
CC[C@H](NC(=O)C#CC1CC1)[C@H](C)O	1635347367	1170849836	/nfs/dbraw/zinc/84/98/36/1170849836.db2.gz	ZATFEONOCUUCMJ-WPRPVWTQSA-N	0	0	195.262	0.675	10	30		ACEERN
C=CCONC(=O)CC1(C#N)CC1	1635646762	1170849884	/nfs/dbraw/zinc/84/98/84/1170849884.db2.gz	STGOGPURUGLNEJ-UHFFFAOYSA-N	0	0	180.207	0.914	10	30		ACEERN
C=CCN(C)C(=O)c1ns[nH]c1=O	1634541418	1170849893	/nfs/dbraw/zinc/84/98/93/1170849893.db2.gz	DTYOAVMXZJZRLR-UHFFFAOYSA-N	0	0	199.235	0.089	10	30		ACEERN
C=CCONC(=O)c1ccnn1CC	1635640239	1170849925	/nfs/dbraw/zinc/84/99/25/1170849925.db2.gz	AWQFXFDFCLFHJK-UHFFFAOYSA-N	0	0	195.222	0.750	10	30		ACEERN
C[C@H]1[C@@H](O)CCN1C(=O)NCCC#N	1634809150	1170850024	/nfs/dbraw/zinc/85/00/24/1170850024.db2.gz	KQCJTMGHZPLTOI-YUMQZZPRSA-N	0	0	197.238	0.065	10	30		ACEERN
CN(CCCO)C(=O)C#CC1CC1	1634879169	1170850150	/nfs/dbraw/zinc/85/01/50/1170850150.db2.gz	VZBPJNLURCTJIH-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C=C(CO)C(=O)NC1(C2(C)CC2)CC1	1635352399	1170850214	/nfs/dbraw/zinc/85/02/14/1170850214.db2.gz	RVFQOCPDPPRWFS-UHFFFAOYSA-N	0	0	195.262	0.984	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cc(N)ccn1	1636159963	1170850319	/nfs/dbraw/zinc/85/03/19/1170850319.db2.gz	KUQRMUTWUHJQQK-ZETCQYMHSA-N	0	0	191.234	0.968	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC[C@@H](F)C1	1636079359	1170850463	/nfs/dbraw/zinc/85/04/63/1170850463.db2.gz	FDDZOOBRKVESRH-BWZBUEFSSA-N	0	0	182.198	0.716	10	30		ACEERN
COCC#CC(=O)N1CC2(CCC2)C1	1635913192	1170850669	/nfs/dbraw/zinc/85/06/69/1170850669.db2.gz	HBCIXNKISMDDQR-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
CON(C(=O)[C@@H]1C[C@@H]1C#N)C(C)C	1635921672	1170850723	/nfs/dbraw/zinc/85/07/23/1170850723.db2.gz	DXUWDRLHLJYHFZ-HTQZYQBOSA-N	0	0	182.223	0.944	10	30		ACEERN
C=CCCCNC(=O)[C@]1(O)CCOC1	1635802133	1170850772	/nfs/dbraw/zinc/85/07/72/1170850772.db2.gz	LEBMRYVYJLMDGZ-JTQLQIEISA-N	0	0	199.250	0.220	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cn1nccc1N	1636160511	1170850797	/nfs/dbraw/zinc/85/07/97/1170850797.db2.gz	UOOOMGGNUIWATN-SSDOTTSWSA-N	0	0	194.238	0.156	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(N)ccn1	1636159961	1170850811	/nfs/dbraw/zinc/85/08/11/1170850811.db2.gz	KUQRMUTWUHJQQK-SSDOTTSWSA-N	0	0	191.234	0.968	10	30		ACEERN
C=C[C@H](O)C(=O)NCc1cnoc1C	1636028225	1170850832	/nfs/dbraw/zinc/85/08/32/1170850832.db2.gz	AGKFMWBIFXYTLK-QMMMGPOBSA-N	0	0	196.206	0.146	10	30		ACEERN
CC(C)C#CC(=O)Nc1cnnn1C	1636000268	1170850883	/nfs/dbraw/zinc/85/08/83/1170850883.db2.gz	GQYPLNJGQYERPX-UHFFFAOYSA-N	0	0	192.222	0.413	10	30		ACEERN
C#CCCCNC(=O)[C@@H](C)CC(N)=O	1635908223	1170851051	/nfs/dbraw/zinc/85/10/51/1170851051.db2.gz	SXIPRWXCWXJDPA-QMMMGPOBSA-N	0	0	196.250	0.028	10	30		ACEERN
C=C[C@@H](O)C(=O)NCc1cnoc1C	1636028224	1170851063	/nfs/dbraw/zinc/85/10/63/1170851063.db2.gz	AGKFMWBIFXYTLK-MRVPVSSYSA-N	0	0	196.206	0.146	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H]1CCN1CC	1635862638	1170851073	/nfs/dbraw/zinc/85/10/73/1170851073.db2.gz	BEVJOXPQGKSDPK-UWVGGRQHSA-N	0	0	194.278	0.609	10	30		ACEERN
C=C(CO)C(=O)NCCC1(C)CC1	1635855864	1170851237	/nfs/dbraw/zinc/85/12/37/1170851237.db2.gz	XOQUETOWUKRSRC-UHFFFAOYSA-N	0	0	183.251	0.841	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1CCN1CC	1635862641	1170851256	/nfs/dbraw/zinc/85/12/56/1170851256.db2.gz	BEVJOXPQGKSDPK-ZJUUUORDSA-N	0	0	194.278	0.609	10	30		ACEERN
C=C[C@H](C)NC(=O)Cn1nccc1N	1636160514	1170851299	/nfs/dbraw/zinc/85/12/99/1170851299.db2.gz	UOOOMGGNUIWATN-ZETCQYMHSA-N	0	0	194.238	0.156	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1CCN1CC	1635862635	1170851576	/nfs/dbraw/zinc/85/15/76/1170851576.db2.gz	BEVJOXPQGKSDPK-NXEZZACHSA-N	0	0	194.278	0.609	10	30		ACEERN
CC(C)(CO)ONC(=O)C#CC1CC1	1635815866	1170851611	/nfs/dbraw/zinc/85/16/11/1170851611.db2.gz	YWFMXLIUWRHBRK-UHFFFAOYSA-N	0	0	197.234	0.219	10	30		ACEERN
C=CCCCNC(=O)[C@@]1(O)CCOC1	1635802134	1170851634	/nfs/dbraw/zinc/85/16/34/1170851634.db2.gz	LEBMRYVYJLMDGZ-SNVBAGLBSA-N	0	0	199.250	0.220	10	30		ACEERN
CC[C@H](CCO)NC(=O)[C@@H]1C[C@@H]1C#N	1636192155	1170851691	/nfs/dbraw/zinc/85/16/91/1170851691.db2.gz	WRMBCFMQQQIQNB-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N1CC(C(F)F)C1	1636203414	1170851716	/nfs/dbraw/zinc/85/17/16/1170851716.db2.gz	MSSRPYHAZCWZGT-UHFFFAOYSA-N	0	0	191.177	0.258	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H]1CCN1CC	1635862640	1170851733	/nfs/dbraw/zinc/85/17/33/1170851733.db2.gz	BEVJOXPQGKSDPK-VHSXEESVSA-N	0	0	194.278	0.609	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](F)[C@H](F)C1	1636080022	1170851810	/nfs/dbraw/zinc/85/18/10/1170851810.db2.gz	WFXJCHXKOCUORF-KNVOCYPGSA-N	0	0	191.177	0.053	10	30		ACEERN
C=C[C@@H](C)NC(=O)CN1CCOCC1	1636159853	1170851982	/nfs/dbraw/zinc/85/19/82/1170851982.db2.gz	JEGZUVDMBMAGKL-SECBINFHSA-N	0	0	198.266	0.009	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1C[C@@H](CO)C1	1635695215	1170852067	/nfs/dbraw/zinc/85/20/67/1170852067.db2.gz	GQWKPEDNQRZEKK-LURQLKTLSA-N	0	0	194.234	0.033	10	30		ACEERN
CC[C@@H](CCO)NC(=O)[C@@H]1C[C@@H]1C#N	1636192154	1170852121	/nfs/dbraw/zinc/85/21/21/1170852121.db2.gz	WRMBCFMQQQIQNB-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCCCNC(=O)[C@H](C)CC(N)=O	1635908222	1170852166	/nfs/dbraw/zinc/85/21/66/1170852166.db2.gz	SXIPRWXCWXJDPA-MRVPVSSYSA-N	0	0	196.250	0.028	10	30		ACEERN
C=C[C@H](C)NC(=O)CN1CCOCC1	1636159854	1170852179	/nfs/dbraw/zinc/85/21/79/1170852179.db2.gz	JEGZUVDMBMAGKL-VIFPVBQESA-N	0	0	198.266	0.009	10	30		ACEERN
C=CC(C)(C)C(=O)N1CC(CO)C1	1637211949	1170852348	/nfs/dbraw/zinc/85/23/48/1170852348.db2.gz	CAQZKRMJRZULLD-UHFFFAOYSA-N	0	0	183.251	0.649	10	30		ACEERN
O=C(NO)c1cccc2nsnc12	1638128138	1170852429	/nfs/dbraw/zinc/85/24/29/1170852429.db2.gz	GUJUPYMIRWYWLQ-UHFFFAOYSA-N	0	0	195.203	0.810	10	30		ACEERN
C=C(C)CCNC(=O)C(=C)CO	1637123442	1170852517	/nfs/dbraw/zinc/85/25/17/1170852517.db2.gz	DYTGPQHXADNBRV-UHFFFAOYSA-N	0	0	169.224	0.617	10	30		ACEERN
C#CC(=O)NCc1ccc2[nH]cnc2c1	1638703782	1170852537	/nfs/dbraw/zinc/85/25/37/1170852537.db2.gz	IILKYUVYNNCLAH-UHFFFAOYSA-N	0	0	199.213	0.812	10	30		ACEERN
Cn1cnc2cncc(C(=O)NO)c21	1638128378	1170852647	/nfs/dbraw/zinc/85/26/47/1170852647.db2.gz	SBGITAXVRUEUBC-UHFFFAOYSA-N	0	0	192.178	0.087	10	30		ACEERN
CC[C@@H](CO)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1637718368	1170852725	/nfs/dbraw/zinc/85/27/25/1170852725.db2.gz	SBBQROGKJSZBPW-HRDYMLBCSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1637155350	1170852836	/nfs/dbraw/zinc/85/28/36/1170852836.db2.gz	KEKDDGUOMSMHEA-RBXMUDONSA-N	0	0	196.250	0.422	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CCCO)C1	1637931370	1170852771	/nfs/dbraw/zinc/85/27/71/1170852771.db2.gz	WWYYDZGOZFQCKC-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1637155347	1170852910	/nfs/dbraw/zinc/85/29/10/1170852910.db2.gz	KEKDDGUOMSMHEA-BZNPZCIMSA-N	0	0	196.250	0.422	10	30		ACEERN
Cc1cnc(F)cc1C(=O)NO	1638128113	1170852933	/nfs/dbraw/zinc/85/29/33/1170852933.db2.gz	FWSZIWWZMRTPKA-UHFFFAOYSA-N	0	0	170.143	0.648	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCOC[C@H]1C	1638520070	1170852960	/nfs/dbraw/zinc/85/29/60/1170852960.db2.gz	ZGPXUPDPFKDOEB-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
C/C(=C\c1ccncc1)C(=O)NO	1638128354	1170852985	/nfs/dbraw/zinc/85/29/85/1170852985.db2.gz	QWSUCDDXTMIBAM-VOTSOKGWSA-N	0	0	178.191	0.990	10	30		ACEERN
CSc1nccnc1C(=O)NO	1638128376	1170853009	/nfs/dbraw/zinc/85/30/09/1170853009.db2.gz	SAMNGYRVMXFAGY-UHFFFAOYSA-N	0	0	185.208	0.318	10	30		ACEERN
O=C(Cc1c[nH]c2cnccc12)NO	1638128209	1170853150	/nfs/dbraw/zinc/85/31/50/1170853150.db2.gz	KOZJCEBAMGBTBI-UHFFFAOYSA-N	0	0	191.190	0.611	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC=CC2)cn1	1637384620	1170853178	/nfs/dbraw/zinc/85/31/78/1170853178.db2.gz	JCTLPWUDKTUCLD-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCOC[C@H]1C	1638520073	1170853265	/nfs/dbraw/zinc/85/32/65/1170853265.db2.gz	ZGPXUPDPFKDOEB-RKDXNWHRSA-N	0	0	199.250	0.076	10	30		ACEERN
CC#CC(=O)NCc1cncc(F)c1	1637894266	1170853273	/nfs/dbraw/zinc/85/32/73/1170853273.db2.gz	YYMSXSDLBVTRQG-UHFFFAOYSA-N	0	0	192.193	0.860	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CCC(C)(C)C	1638627540	1170853296	/nfs/dbraw/zinc/85/32/96/1170853296.db2.gz	NFOPMINMZVPVRV-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C=C(CO)C(=O)NCc1cnc(C)o1	1637715402	1170853598	/nfs/dbraw/zinc/85/35/98/1170853598.db2.gz	PEJCZESGSKQWQW-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
Cn1cc(C(=O)NO)c(Cl)n1	1638128337	1170853630	/nfs/dbraw/zinc/85/36/30/1170853630.db2.gz	PZWWDOINCYYINF-UHFFFAOYSA-N	0	0	175.575	0.193	10	30		ACEERN
CCn1cc(Cl)c(C(=O)NO)n1	1638128187	1170853641	/nfs/dbraw/zinc/85/36/41/1170853641.db2.gz	JKBNKKULBPONOU-UHFFFAOYSA-N	0	0	189.602	0.675	10	30		ACEERN
CON=CC(=O)NCC1(C#N)CCC1	1638261156	1170853732	/nfs/dbraw/zinc/85/37/32/1170853732.db2.gz	RCBOLPORXYJQGJ-UHFFFAOYSA-N	0	0	195.222	0.429	10	30		ACEERN
C=C(C)CCNC(=O)CC(=O)NCC	1637123386	1170853741	/nfs/dbraw/zinc/85/37/41/1170853741.db2.gz	BJBHEUNRAHOMLK-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
CC#CC(=O)Nc1nccn1CC	1637801967	1170853774	/nfs/dbraw/zinc/85/37/74/1170853774.db2.gz	HBPKARSWLATPDF-UHFFFAOYSA-N	0	0	177.207	0.865	10	30		ACEERN
N#CCC(=O)N1CC[C@@]12CCOC2	1638290293	1170853790	/nfs/dbraw/zinc/85/37/90/1170853790.db2.gz	IQCFXDHAXMRRHK-VIFPVBQESA-N	0	0	180.207	0.291	10	30		ACEERN
C#CC(=O)NCCc1ccc(=O)[nH]c1	1638672694	1170853832	/nfs/dbraw/zinc/85/38/32/1170853832.db2.gz	CUCUQYWBYDXGSM-UHFFFAOYSA-N	0	0	190.202	0.079	10	30		ACEERN
CSc1cccc(C(=O)NO)n1	1638128164	1170853879	/nfs/dbraw/zinc/85/38/79/1170853879.db2.gz	HPLPSAWCZSYGEB-UHFFFAOYSA-N	0	0	184.220	0.923	10	30		ACEERN
N#Cc1cscc1C(=O)NO	1638128405	1170853930	/nfs/dbraw/zinc/85/39/30/1170853930.db2.gz	UEGDVEHIGNURMW-UHFFFAOYSA-N	0	0	168.177	0.739	10	30		ACEERN
C=C(CC)C(=O)N[C@H]1COC[C@H]1OC	1638676968	1170853950	/nfs/dbraw/zinc/85/39/50/1170853950.db2.gz	PJHAJKZXGSBLEM-DTWKUNHWSA-N	0	0	199.250	0.483	10	30		ACEERN
O=C(NO)c1cc(Cl)ncc1F	1638128079	1170853959	/nfs/dbraw/zinc/85/39/59/1170853959.db2.gz	CQMXUVGLVIABCE-UHFFFAOYSA-N	0	0	190.561	0.993	10	30		ACEERN
C=C=CCNC(=O)[C@@H]1C[C@@H]1C#N	1637466998	1170853970	/nfs/dbraw/zinc/85/39/70/1170853970.db2.gz	KRSPWABRSODUIZ-HTQZYQBOSA-N	0	0	162.192	0.603	10	30		ACEERN
C[C@@H](C#N)NC(=O)CC1(O)CCC1	1638600084	1170854010	/nfs/dbraw/zinc/85/40/10/1170854010.db2.gz	AQUMGOAWFYQZAC-ZETCQYMHSA-N	0	0	182.223	0.320	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCOC[C@@H]1C	1638520072	1170854358	/nfs/dbraw/zinc/85/43/58/1170854358.db2.gz	ZGPXUPDPFKDOEB-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CCCO)C1	1637931369	1170854435	/nfs/dbraw/zinc/85/44/35/1170854435.db2.gz	WWYYDZGOZFQCKC-JTQLQIEISA-N	0	0	195.262	0.631	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCOC[C@@H]1C	1638520071	1170854451	/nfs/dbraw/zinc/85/44/51/1170854451.db2.gz	ZGPXUPDPFKDOEB-DTWKUNHWSA-N	0	0	199.250	0.076	10	30		ACEERN
CC[C@H](CO)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1637718369	1170854499	/nfs/dbraw/zinc/85/44/99/1170854499.db2.gz	SBBQROGKJSZBPW-IWSPIJDZSA-N	0	0	196.250	0.375	10	30		ACEERN
N#CCC(=O)N1CC[C@]12CCOC2	1638290292	1170854667	/nfs/dbraw/zinc/85/46/67/1170854667.db2.gz	IQCFXDHAXMRRHK-SECBINFHSA-N	0	0	180.207	0.291	10	30		ACEERN
N#CCCCC(=O)N[C@@H]1CCC[C@H]1O	1638644594	1170854674	/nfs/dbraw/zinc/85/46/74/1170854674.db2.gz	NWEYWUQTTJGOHJ-RKDXNWHRSA-N	0	0	196.250	0.710	10	30		ACEERN
CC#CC(=O)NCCCC1(O)CCC1	1638269539	1170854687	/nfs/dbraw/zinc/85/46/87/1170854687.db2.gz	ASWDMWQRJZEBQB-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C=CCCOCCNC(=O)C(=C)CO	1637944369	1170854776	/nfs/dbraw/zinc/85/47/76/1170854776.db2.gz	RTNCOVKAOCXYBN-UHFFFAOYSA-N	0	0	199.250	0.244	10	30		ACEERN
C/C(=C/c1ccncc1)C(=O)NO	1638128353	1170854640	/nfs/dbraw/zinc/85/46/40/1170854640.db2.gz	QWSUCDDXTMIBAM-SREVYHEPSA-N	0	0	178.191	0.990	10	30		ACEERN
C#CCCCC(=O)N[C@@H](CO)C(C)C	1637853629	1170854917	/nfs/dbraw/zinc/85/49/17/1170854917.db2.gz	UFPGSSSTYAOEAI-JTQLQIEISA-N	0	0	197.278	0.923	10	30		ACEERN
C#CC(=O)N[C@H](CO)CCC(C)(C)C	1638627541	1170855017	/nfs/dbraw/zinc/85/50/17/1170855017.db2.gz	NFOPMINMZVPVRV-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
C#CC(=O)NCc1cc(Cl)ccn1	1638536010	1170855050	/nfs/dbraw/zinc/85/50/50/1170855050.db2.gz	ODCQCWZJHIVVKE-UHFFFAOYSA-N	0	0	194.621	0.984	10	30		ACEERN
C[C@@H](C[C@@H](C)O)NC(=O)[C@@H]1C[C@@H]1C#N	1637155349	1170855062	/nfs/dbraw/zinc/85/50/62/1170855062.db2.gz	KEKDDGUOMSMHEA-JQCXWYLXSA-N	0	0	196.250	0.422	10	30		ACEERN
C#CCCCCC(=O)Nn1cnnc1	1637333393	1170855127	/nfs/dbraw/zinc/85/51/27/1170855127.db2.gz	UDVOASLVYCTVDM-UHFFFAOYSA-N	0	0	192.222	0.542	10	30		ACEERN
O=C(NO)c1ocnc1C(F)(F)F	1638128359	1170855224	/nfs/dbraw/zinc/85/52/24/1170855224.db2.gz	RIEBLMKYFHZSND-UHFFFAOYSA-N	0	0	196.084	0.812	10	30		ACEERN
C[C@@H](O)C[C@@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1637155348	1170855253	/nfs/dbraw/zinc/85/52/53/1170855253.db2.gz	KEKDDGUOMSMHEA-FNCVBFRFSA-N	0	0	196.250	0.422	10	30		ACEERN
C=CCOCC(=O)N[C@@H]1CCC[C@H]1O	1637496852	1170855343	/nfs/dbraw/zinc/85/53/43/1170855343.db2.gz	VANAJQLZXGQPJS-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
CC#CCNC(=O)c1n[nH]cc1F	1637575550	1170855564	/nfs/dbraw/zinc/85/55/64/1170855564.db2.gz	FYYJJZRWNUZUQE-UHFFFAOYSA-N	0	0	181.170	0.302	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1coc(C=O)c1	1638601488	1170855672	/nfs/dbraw/zinc/85/56/72/1170855672.db2.gz	OWJYTWNZBTYILC-LURJTMIESA-N	0	0	192.174	0.734	10	30		ACEERN
CC(C)(C#N)CNC(=O)[C@@H]1C[C@@H]1C#N	1638357059	1170855708	/nfs/dbraw/zinc/85/57/08/1170855708.db2.gz	CLAVVAIUTLBIMF-HTQZYQBOSA-N	0	0	191.234	0.812	10	30		ACEERN
C=C(CO)C(=O)Nc1nccn1CC	1637798172	1170855809	/nfs/dbraw/zinc/85/58/09/1170855809.db2.gz	DQHKDXMLCGOGAM-UHFFFAOYSA-N	0	0	195.222	0.390	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H](C)CC(N)=O	1638757404	1170855963	/nfs/dbraw/zinc/85/59/63/1170855963.db2.gz	XUVZOYLEWSGPPG-QMMMGPOBSA-N	0	0	198.266	0.532	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H](C)C(F)F	1638793099	1170856111	/nfs/dbraw/zinc/85/61/11/1170856111.db2.gz	DLGFCEBWJDMHBM-RFZPGFLSSA-N	0	0	179.166	0.303	10	30		ACEERN
C#CC(=O)NCc1ncccc1OC	1638800417	1170856161	/nfs/dbraw/zinc/85/61/61/1170856161.db2.gz	AUNDKWUWIZTWJM-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H](C)C(F)F	1638793096	1170856193	/nfs/dbraw/zinc/85/61/93/1170856193.db2.gz	DLGFCEBWJDMHBM-CRCLSJGQSA-N	0	0	179.166	0.303	10	30		ACEERN
C=C(CO)C(=O)NCC(C)(C)CC#N	1638758773	1170856214	/nfs/dbraw/zinc/85/62/14/1170856214.db2.gz	YNNDJJFEYMAECB-UHFFFAOYSA-N	0	0	196.250	0.591	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H](C)C(F)F	1638793101	1170856323	/nfs/dbraw/zinc/85/63/23/1170856323.db2.gz	DLGFCEBWJDMHBM-WHFBIAKZSA-N	0	0	179.166	0.303	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H](C)C(F)F	1638793100	1170856474	/nfs/dbraw/zinc/85/64/74/1170856474.db2.gz	DLGFCEBWJDMHBM-UHNVWZDZSA-N	0	0	179.166	0.303	10	30		ACEERN
C=CCCN(C)C(=O)[C@H](C)CC(N)=O	1638757403	1170856540	/nfs/dbraw/zinc/85/65/40/1170856540.db2.gz	XUVZOYLEWSGPPG-MRVPVSSYSA-N	0	0	198.266	0.532	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C[C@@H](OCC)C1	1638744609	1170856584	/nfs/dbraw/zinc/85/65/84/1170856584.db2.gz	PNNYUCKBHDRSAQ-DTORHVGOSA-N	0	0	199.250	0.219	10	30		ACEERN
CC(=O)N1CC2(CCN(CC#N)C2)C1	1640213911	1170856754	/nfs/dbraw/zinc/85/67/54/1170856754.db2.gz	OYJONLGMEJDUKL-UHFFFAOYSA-N	0	0	193.250	0.064	10	30		ACEERN
C=CCn1nnc(-c2ccncn2)n1	1641166679	1170857488	/nfs/dbraw/zinc/85/74/88/1170857488.db2.gz	QEADPUCXNUSGNB-UHFFFAOYSA-N	0	0	188.194	0.316	10	30		ACEERN
CCC#C[C@H](C)N(C)CC(=O)NCC	1641541056	1170857852	/nfs/dbraw/zinc/85/78/52/1170857852.db2.gz	ZFHKQNBSMLAXPI-JTQLQIEISA-N	0	0	196.294	0.856	10	30		ACEERN
Cc1ccn2cnc(C(=O)NO)c2c1	1641133520	1170857911	/nfs/dbraw/zinc/85/79/11/1170857911.db2.gz	VMXODULFHHKGHN-UHFFFAOYSA-N	0	0	191.190	0.762	10	30		ACEERN
C=CCNC(=O)CSCCC#N	1641187356	1170858001	/nfs/dbraw/zinc/85/80/01/1170858001.db2.gz	IVWRWZNPQSJCDH-UHFFFAOYSA-N	0	0	184.264	0.935	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NOCCC1CC1	1641447242	1170858087	/nfs/dbraw/zinc/85/80/87/1170858087.db2.gz	VCZGWCZPJQQEDN-RKDXNWHRSA-N	0	0	194.234	0.994	10	30		ACEERN
N#Cc1cc(C(=O)NO)co1	1641135782	1170858107	/nfs/dbraw/zinc/85/81/07/1170858107.db2.gz	LOYFZARPZMONDB-UHFFFAOYSA-N	0	0	152.109	0.270	10	30		ACEERN
N#CCC(=O)Nc1ccc[n+]([O-])c1	1641417068	1170858199	/nfs/dbraw/zinc/85/81/99/1170858199.db2.gz	RMVAPBKXCHFMTM-UHFFFAOYSA-N	0	0	177.163	0.172	10	30		ACEERN
O=C(NO)c1cc2ncccc2o1	1641135500	1170858424	/nfs/dbraw/zinc/85/84/24/1170858424.db2.gz	DYSFLKDLPQFOAC-UHFFFAOYSA-N	0	0	178.147	0.947	10	30		ACEERN
C=C/C=C/CC(=O)N[C@H](C=C)CO	1641133387	1170858437	/nfs/dbraw/zinc/85/84/37/1170858437.db2.gz	XWNRNQKZHFHNAE-VUHVRTRXSA-N	0	0	181.235	0.782	10	30		ACEERN
COc1c(C(=O)NO)ccnc1F	1641135420	1170858486	/nfs/dbraw/zinc/85/84/86/1170858486.db2.gz	CGTGCDLBMNMGSF-UHFFFAOYSA-N	0	0	186.142	0.348	10	30		ACEERN
CC#CCCSc1ncnc(N)n1	1641480902	1170858514	/nfs/dbraw/zinc/85/85/14/1170858514.db2.gz	CNPAQNGLLAOAEB-UHFFFAOYSA-N	0	0	194.263	0.959	10	30		ACEERN
N#CC1(CC(=O)NO)CCOCC1	1641133126	1170858539	/nfs/dbraw/zinc/85/85/39/1170858539.db2.gz	KKDVWNZLJJQNIS-UHFFFAOYSA-N	0	0	184.195	0.202	10	30		ACEERN
C=C1CN(C(=O)c2ncccn2)C1	1641274563	1170858639	/nfs/dbraw/zinc/85/86/39/1170858639.db2.gz	ZRNQFMVDDUMHFC-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
C#CCn1nc([N+](=O)[O-])cc1[N+](=O)[O-]	1641155819	1170858822	/nfs/dbraw/zinc/85/88/22/1170858822.db2.gz	RZWIHWZQEDYDKU-UHFFFAOYSA-N	0	0	196.122	0.333	10	30		ACEERN
C=C/C=C\CC(=O)N[C@H](C=C)CO	1641133376	1170858849	/nfs/dbraw/zinc/85/88/49/1170858849.db2.gz	XWNRNQKZHFHNAE-SSJHQANKSA-N	0	0	181.235	0.782	10	30		ACEERN
O=C(NO)c1ccc2[nH]cnc2c1F	1641135749	1170859105	/nfs/dbraw/zinc/85/91/05/1170859105.db2.gz	KPDVSWBFUJLHOR-UHFFFAOYSA-N	0	0	195.153	0.821	10	30		ACEERN
C=CCN1C(=O)c2nccnc2C1=O	1641125169	1170859187	/nfs/dbraw/zinc/85/91/87/1170859187.db2.gz	YVCVABPSZWJHTC-UHFFFAOYSA-N	0	0	189.174	0.259	10	30		ACEERN
CC(C)ONC(=O)c1c[nH]c(C#N)c1	1641542832	1170859200	/nfs/dbraw/zinc/85/92/00/1170859200.db2.gz	WTKROUSTBVUKMT-UHFFFAOYSA-N	0	0	193.206	0.956	10	30		ACEERN
C=CCS(=O)(=O)C(F)F	1641415369	1170859806	/nfs/dbraw/zinc/85/98/06/1170859806.db2.gz	KTGRVUQMSYQQCC-UHFFFAOYSA-N	0	0	156.153	0.810	10	30		ACEERN
O=C(NO)c1cc(C(F)F)ncn1	1641136006	1170859895	/nfs/dbraw/zinc/85/98/95/1170859895.db2.gz	RBSCVOZEQYYVCT-UHFFFAOYSA-N	0	0	189.121	0.533	10	30		ACEERN
CCC#C[C@@H](C)N(C)CC(=O)NCC	1641541059	1170860089	/nfs/dbraw/zinc/86/00/89/1170860089.db2.gz	ZFHKQNBSMLAXPI-SNVBAGLBSA-N	0	0	196.294	0.856	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CC[C@@H](C)O1	1642268328	1170860238	/nfs/dbraw/zinc/86/02/38/1170860238.db2.gz	VRVNHZUWTQTKIE-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
COCC#CC(=O)N[C@H](C)C(F)F	1642383346	1170860249	/nfs/dbraw/zinc/86/02/49/1170860249.db2.gz	BKXJGMWSFMLNOZ-ZCFIWIBFSA-N	0	0	191.177	0.406	10	30		ACEERN
C#CC(=O)Nc1cnc2ccccn12	1641729221	1170860622	/nfs/dbraw/zinc/86/06/22/1170860622.db2.gz	XDSLUILKXNJIRQ-UHFFFAOYSA-N	0	0	185.186	0.906	10	30		ACEERN
CON=CC(=O)NCCC(C)(F)F	1641664890	1170860698	/nfs/dbraw/zinc/86/06/98/1170860698.db2.gz	NICSQTGGFWFNSF-UHFFFAOYSA-N	0	0	194.181	0.780	10	30		ACEERN
CN(CCC#N)CC1=NOCC1	1641947031	1170861075	/nfs/dbraw/zinc/86/10/75/1170861075.db2.gz	PEKUSZRUOOQCDG-UHFFFAOYSA-N	0	0	167.212	0.608	10	30		ACEERN
C#CC(=O)NOCc1cccc(C)n1	1641749152	1170861303	/nfs/dbraw/zinc/86/13/03/1170861303.db2.gz	VXBXNCPZRSKPLJ-UHFFFAOYSA-N	0	0	190.202	0.571	10	30		ACEERN
CN(CC#N)C[C@H]1CCNC(=O)CC1	1641695633	1170861336	/nfs/dbraw/zinc/86/13/36/1170861336.db2.gz	GCWKGYHKHSUYAS-SECBINFHSA-N	0	0	195.266	0.358	10	30		ACEERN
C[C@H](CC#N)N(C)CC1=NOCC1	1642258584	1170862023	/nfs/dbraw/zinc/86/20/23/1170862023.db2.gz	MGNOIPGECKVNKL-MRVPVSSYSA-N	0	0	181.239	0.997	10	30		ACEERN
CCCCN(O)C(=O)C#CCOC	1641870265	1170861998	/nfs/dbraw/zinc/86/19/98/1170861998.db2.gz	GHYMULLLFJAZPY-UHFFFAOYSA-N	0	0	185.223	0.654	10	30		ACEERN
CC#CC(=O)NC1(CF)CCOCC1	1641695775	1170862117	/nfs/dbraw/zinc/86/21/17/1170862117.db2.gz	WBZSCJWVVSCYOV-UHFFFAOYSA-N	0	0	199.225	0.645	10	30		ACEERN
C[C@@H](CC#N)N(C)CC1=NOCC1	1642258585	1170862308	/nfs/dbraw/zinc/86/23/08/1170862308.db2.gz	MGNOIPGECKVNKL-QMMMGPOBSA-N	0	0	181.239	0.997	10	30		ACEERN
CC#CC(=O)NC[C@H]1CC[C@H](C)O1	1642268329	1170862499	/nfs/dbraw/zinc/86/24/99/1170862499.db2.gz	VRVNHZUWTQTKIE-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
CCN(CC#N)[C@@H]1CCCN(C)C1=O	1641649756	1170862814	/nfs/dbraw/zinc/86/28/14/1170862814.db2.gz	LDBNBNFNRUETGC-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CN(CC#N)CC1=NOCC1	1641695625	1170863180	/nfs/dbraw/zinc/86/31/80/1170863180.db2.gz	GAZYOAGQUONQRO-UHFFFAOYSA-N	0	0	153.185	0.218	10	30		ACEERN
C#CC(=O)NCc1cc(C)ccc1O	1641759166	1170863221	/nfs/dbraw/zinc/86/32/21/1170863221.db2.gz	SMGDZLVIRWDFHK-UHFFFAOYSA-N	0	0	189.214	0.950	10	30		ACEERN
COCC#CC(=O)N[C@@H](C)C(F)F	1642383345	1170863253	/nfs/dbraw/zinc/86/32/53/1170863253.db2.gz	BKXJGMWSFMLNOZ-LURJTMIESA-N	0	0	191.177	0.406	10	30		ACEERN
CON=CC(=O)Nc1cc(F)ccn1	1641729037	1170863571	/nfs/dbraw/zinc/86/35/71/1170863571.db2.gz	UDDYAZCLQLAEOR-UHFFFAOYSA-N	0	0	197.169	0.791	10	30		ACEERN
CN(CC#N)C[C@@H]1CCNC(=O)CC1	1641695637	1170863617	/nfs/dbraw/zinc/86/36/17/1170863617.db2.gz	GCWKGYHKHSUYAS-VIFPVBQESA-N	0	0	195.266	0.358	10	30		ACEERN
C#CCCCC(=O)N[C@@H]1CCC[C@H]1O	1642257434	1170863773	/nfs/dbraw/zinc/86/37/73/1170863773.db2.gz	OKRKDIJRWPMJNQ-NXEZZACHSA-N	0	0	195.262	0.820	10	30		ACEERN
CC#CC(=O)NC[C@H]1CC[C@@H](C)O1	1642268331	1170864121	/nfs/dbraw/zinc/86/41/21/1170864121.db2.gz	VRVNHZUWTQTKIE-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CC[C@H](C)O1	1642268330	1170864253	/nfs/dbraw/zinc/86/42/53/1170864253.db2.gz	VRVNHZUWTQTKIE-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
CCN(CC#N)[C@H]1CCCN(C)C1=O	1641649772	1170864618	/nfs/dbraw/zinc/86/46/18/1170864618.db2.gz	LDBNBNFNRUETGC-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C=CC[C@@H](C)N1CC(O)(CC#N)C1	1642834864	1170865661	/nfs/dbraw/zinc/86/56/61/1170865661.db2.gz	ZIBQAEKUNHJDQX-SECBINFHSA-N	0	0	180.251	0.911	10	30		ACEERN
N#C[C@@]1(F)CCN(CC2=NOCC2)C1	1642731373	1170865959	/nfs/dbraw/zinc/86/59/59/1170865959.db2.gz	FKXRQCBOWHLXID-VIFPVBQESA-N	0	0	197.213	0.700	10	30		ACEERN
CC1(C#N)CN(CC2=NOCC2)C1	1642930287	1170867371	/nfs/dbraw/zinc/86/73/71/1170867371.db2.gz	JJYVPGMLIFRJFX-UHFFFAOYSA-N	0	0	179.223	0.608	10	30		ACEERN
C/C=C(/C)C(=O)n1ncc(C#N)c1N	1642520466	1170867605	/nfs/dbraw/zinc/86/76/05/1170867605.db2.gz	NZASJXSYSXBKKU-UTCJRWHESA-N	0	0	190.206	0.943	10	30		ACEERN
C=C(CC)CNC(=O)[C@H]1C[C@H]1C(N)=O	1642793792	1170867852	/nfs/dbraw/zinc/86/78/52/1170867852.db2.gz	CXFLJVGZIFGRAE-SFYZADRCSA-N	0	0	196.250	0.190	10	30		ACEERN
C=CC[C@H](C)N1CC(O)(CC#N)C1	1642834865	1170868287	/nfs/dbraw/zinc/86/82/87/1170868287.db2.gz	ZIBQAEKUNHJDQX-VIFPVBQESA-N	0	0	180.251	0.911	10	30		ACEERN
N#C[C@]1(F)CCN(CC2=NOCC2)C1	1642731359	1170868855	/nfs/dbraw/zinc/86/88/55/1170868855.db2.gz	FKXRQCBOWHLXID-SECBINFHSA-N	0	0	197.213	0.700	10	30		ACEERN
C=C[C@H](CO)Nc1ncc(C=O)cn1	1642970435	1170869268	/nfs/dbraw/zinc/86/92/68/1170869268.db2.gz	JHRZBEJXYJARGY-MRVPVSSYSA-N	0	0	193.206	0.248	10	30		ACEERN
C/C=C(\C)C(=O)n1ncc(C#N)c1N	1642520467	1170869709	/nfs/dbraw/zinc/86/97/09/1170869709.db2.gz	NZASJXSYSXBKKU-ZZXKWVIFSA-N	0	0	190.206	0.943	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ccsn1	1643375724	1170870091	/nfs/dbraw/zinc/87/00/91/1170870091.db2.gz	AJCQLQKRVNXHFG-YFKPBYRVSA-N	0	0	184.220	0.629	10	30		ACEERN
C[C@H]1[C@@H](CO)CCCN1CC#N	1643389573	1170870651	/nfs/dbraw/zinc/87/06/51/1170870651.db2.gz	LLOTYMNPOQTARQ-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H]1[C@@H](CO)CCCN1CC#N	1643389575	1170871274	/nfs/dbraw/zinc/87/12/74/1170871274.db2.gz	LLOTYMNPOQTARQ-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H]1[C@H](CO)CCCN1CC#N	1643389572	1170872195	/nfs/dbraw/zinc/87/21/95/1170872195.db2.gz	LLOTYMNPOQTARQ-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
N#CCN1CC[C@H](O)CC12CCC2	1643496572	1170872435	/nfs/dbraw/zinc/87/24/35/1170872435.db2.gz	KFWFMTFHGNQAGN-VIFPVBQESA-N	0	0	180.251	0.889	10	30		ACEERN
N#CCN1CC[C@@H](O)CC12CCC2	1643496571	1170872546	/nfs/dbraw/zinc/87/25/46/1170872546.db2.gz	KFWFMTFHGNQAGN-SECBINFHSA-N	0	0	180.251	0.889	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ccsn1	1643375723	1170873560	/nfs/dbraw/zinc/87/35/60/1170873560.db2.gz	AJCQLQKRVNXHFG-RXMQYKEDSA-N	0	0	184.220	0.629	10	30		ACEERN
C[C@H]1[C@H](CO)CCCN1CC#N	1643389574	1170873620	/nfs/dbraw/zinc/87/36/20/1170873620.db2.gz	LLOTYMNPOQTARQ-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
CC#CCN1CCn2nccc2C1	1643956019	1170874248	/nfs/dbraw/zinc/87/42/48/1170874248.db2.gz	TYSRWIAMNJIYTG-UHFFFAOYSA-N	0	0	175.235	0.722	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cn[nH]c1	1643698274	1170874268	/nfs/dbraw/zinc/87/42/68/1170874268.db2.gz	UNGLUXORUNWMLU-IYSWYEEDSA-N	0	0	176.179	0.508	10	30		ACEERN
C#CCONC(=O)c1ncccc1F	1645285334	1170875017	/nfs/dbraw/zinc/87/50/17/1170875017.db2.gz	IOSBGMNTQCJMJM-UHFFFAOYSA-N	0	0	194.165	0.515	10	30		ACEERN
C=C1CN(C(=O)c2ccnnc2)C1	1645280166	1170875224	/nfs/dbraw/zinc/87/52/24/1170875224.db2.gz	KMRWORORNZCROB-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
C=C1CN(C(=O)c2cc[n+]([O-])cc2)C1	1645280661	1170875857	/nfs/dbraw/zinc/87/58/57/1170875857.db2.gz	RNTQKSXFAIPRBQ-UHFFFAOYSA-N	0	0	190.202	0.332	10	30		ACEERN
C=C1CN(C(=O)c2cccc(C#N)n2)C1	1645283043	1170876081	/nfs/dbraw/zinc/87/60/81/1170876081.db2.gz	GJNYWUCJQCJBBM-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
C#CCN(CC)CC1=NOCC1	1644743603	1170876284	/nfs/dbraw/zinc/87/62/84/1170876284.db2.gz	KBNDMHLAJOBENX-UHFFFAOYSA-N	0	0	166.224	0.718	10	30		ACEERN
C=C1CN(C(=O)c2ccc(O)cn2)C1	1645283906	1170876325	/nfs/dbraw/zinc/87/63/25/1170876325.db2.gz	VYGFJHKBTJQBRL-UHFFFAOYSA-N	0	0	190.202	0.799	10	30		ACEERN
C=C1CN(C(=O)c2cnccc2C#N)C1	1645283443	1170876399	/nfs/dbraw/zinc/87/63/99/1170876399.db2.gz	NEZVGCDEFFONGL-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
C#CCONC(=O)c1coc(C=O)c1	1645285095	1170877251	/nfs/dbraw/zinc/87/72/51/1170877251.db2.gz	DTCOPLGHKRVSFQ-UHFFFAOYSA-N	0	0	193.158	0.387	10	30		ACEERN
CC#CC(=O)N1C[C@H]2CC[C@@H](O)[C@H]2C1	1644776149	1170877275	/nfs/dbraw/zinc/87/72/75/1170877275.db2.gz	WHBXCLPNUZEVTP-KXUCPTDWSA-N	0	0	193.246	0.239	10	30		ACEERN
N#CCNC1(CO)CCSCC1	1646118530	1170878238	/nfs/dbraw/zinc/87/82/38/1170878238.db2.gz	PMEQHSXWGITUIA-UHFFFAOYSA-N	0	0	186.280	0.358	10	30		ACEERN
C=CCCN1NC(=O)C[C@H]1C	1646071392	1170880059	/nfs/dbraw/zinc/88/00/59/1170880059.db2.gz	OGGRAJXOBPOKCI-SSDOTTSWSA-N	0	0	154.213	0.688	10	30		ACEERN
CC#CCN(C)CC(C)=O	1645927137	1170880377	/nfs/dbraw/zinc/88/03/77/1170880377.db2.gz	XOMMSDBCMQVFQQ-UHFFFAOYSA-N	0	0	139.198	0.531	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NOCC1CCC1	1645918072	1170880430	/nfs/dbraw/zinc/88/04/30/1170880430.db2.gz	WLGQPGRFRDSIMG-RKDXNWHRSA-N	0	0	194.234	0.994	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1N[C@H]1CCOC1=O	1645693282	1170881093	/nfs/dbraw/zinc/88/10/93/1170881093.db2.gz	QSWPULJQISORIN-VGMNWLOBSA-N	0	0	197.234	0.235	10	30		ACEERN
C=CCCN1NC(=O)C[C@@H]1C	1646071397	1170881150	/nfs/dbraw/zinc/88/11/50/1170881150.db2.gz	OGGRAJXOBPOKCI-ZETCQYMHSA-N	0	0	154.213	0.688	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1N[C@@H]1CCOC1=O	1645693181	1170881202	/nfs/dbraw/zinc/88/12/02/1170881202.db2.gz	QSWPULJQISORIN-HLTSFMKQSA-N	0	0	197.234	0.235	10	30		ACEERN
CCc1nc(CNC(=O)CC#N)c[nH]1	1646324970	1170882184	/nfs/dbraw/zinc/88/21/84/1170882184.db2.gz	GLNMHSYAMIUQDJ-UHFFFAOYSA-N	0	0	192.222	0.502	10	30		ACEERN
C=CCCC(=O)N1CC(N(C)OC)C1	1647904782	1170883579	/nfs/dbraw/zinc/88/35/79/1170883579.db2.gz	HDYHEOKIHDYKJA-UHFFFAOYSA-N	0	0	198.266	0.657	10	30		ACEERN
COCC#CC(=O)NOC(C)(C)C	1648666124	1170883599	/nfs/dbraw/zinc/88/35/99/1170883599.db2.gz	WCAOKVUNIZVCNM-UHFFFAOYSA-N	0	0	185.223	0.483	10	30		ACEERN
Cc1cc(C#N)cnc1C(=O)NO	1648440851	1170883884	/nfs/dbraw/zinc/88/38/84/1170883884.db2.gz	NPDCUHSQIXKJPJ-UHFFFAOYSA-N	0	0	177.163	0.381	10	30		ACEERN
C#CC(=O)Nc1c[nH]nc1Cl	1648739517	1170884570	/nfs/dbraw/zinc/88/45/70/1170884570.db2.gz	PQMIJXMQYVFQFK-UHFFFAOYSA-N	0	0	169.571	0.635	10	30		ACEERN
COc1cc(C(=O)NO)ccc1C#N	1648440829	1170885033	/nfs/dbraw/zinc/88/50/33/1170885033.db2.gz	LYOFKUQZCWSZMJ-UHFFFAOYSA-N	0	0	192.174	0.686	10	30		ACEERN
CO[C@H]1CCC[C@@H]1C(=O)NO	1648440941	1170885580	/nfs/dbraw/zinc/88/55/80/1170885580.db2.gz	RBMANFUYOPVTMG-WDSKDSINSA-N	0	0	159.185	0.307	10	30		ACEERN
CC#CC(=O)NCc1cnccn1	1648005486	1170885970	/nfs/dbraw/zinc/88/59/70/1170885970.db2.gz	QOUHFPQWLVUKHM-UHFFFAOYSA-N	0	0	175.191	0.116	10	30		ACEERN
Cc1[nH]c(C#N)cc1C(=O)NO	1648440700	1170886411	/nfs/dbraw/zinc/88/64/11/1170886411.db2.gz	FNTPMGOSSADGLD-UHFFFAOYSA-N	0	0	165.152	0.314	10	30		ACEERN
Cn1c(=O)c2ccccc2n1CC#N	1648041010	1170886936	/nfs/dbraw/zinc/88/69/36/1170886936.db2.gz	HWPIZPWYFLRNMN-UHFFFAOYSA-N	0	0	187.202	0.864	10	30		ACEERN
C[C@@H]1Cc2n[nH]cc2CN(CC#N)C1	1648320939	1170886993	/nfs/dbraw/zinc/88/69/93/1170886993.db2.gz	HCUVJQFUTHBPHZ-MRVPVSSYSA-N	0	0	190.250	0.927	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1C(=O)NO	1648440938	1170887125	/nfs/dbraw/zinc/88/71/25/1170887125.db2.gz	RBMANFUYOPVTMG-NTSWFWBYSA-N	0	0	159.185	0.307	10	30		ACEERN
Cc1cc(F)ncc1C(=O)NO	1648441055	1170887269	/nfs/dbraw/zinc/88/72/69/1170887269.db2.gz	WWJVRJLWBNAVIU-UHFFFAOYSA-N	0	0	170.143	0.648	10	30		ACEERN
N#CCC(=O)NCc1ccnc(F)c1	1648106478	1170887324	/nfs/dbraw/zinc/88/73/24/1170887324.db2.gz	LXGXTOSNGQQKGM-UHFFFAOYSA-N	0	0	193.181	0.751	10	30		ACEERN
CO[C@H]1CCC[C@H]1C(=O)NO	1648440940	1170887432	/nfs/dbraw/zinc/88/74/32/1170887432.db2.gz	RBMANFUYOPVTMG-RITPCOANSA-N	0	0	159.185	0.307	10	30		ACEERN
CO[C@@H]1CCC[C@H]1C(=O)NO	1648440939	1170887666	/nfs/dbraw/zinc/88/76/66/1170887666.db2.gz	RBMANFUYOPVTMG-PHDIDXHHSA-N	0	0	159.185	0.307	10	30		ACEERN
C[C@H]1Cc2n[nH]cc2CN(CC#N)C1	1648320941	1170887674	/nfs/dbraw/zinc/88/76/74/1170887674.db2.gz	HCUVJQFUTHBPHZ-QMMMGPOBSA-N	0	0	190.250	0.927	10	30		ACEERN
CCc1c(C(=O)NO)cnn1CC	1648441046	1170887682	/nfs/dbraw/zinc/88/76/82/1170887682.db2.gz	WMHVEQCCAGENIK-UHFFFAOYSA-N	0	0	183.211	0.584	10	30		ACEERN
CC[C@H](C(=O)NCCCC#N)[C@@H](C)O	1650937452	1170887856	/nfs/dbraw/zinc/88/78/56/1170887856.db2.gz	GOERDYMQWLGTAE-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C#CC(=O)Nc1cccc(CC#N)n1	1648994370	1170888200	/nfs/dbraw/zinc/88/82/00/1170888200.db2.gz	MEHUOLFKXWMKJJ-UHFFFAOYSA-N	0	0	185.186	0.719	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]([S@](C)=O)C1	1649108025	1170888464	/nfs/dbraw/zinc/88/84/64/1170888464.db2.gz	GUPBIULJLPLCRH-RBDZCENOSA-N	0	0	199.275	0.035	10	30		ACEERN
CC1(C)C[C@@H](C(=O)NO)CCO1	1650690248	1170888536	/nfs/dbraw/zinc/88/85/36/1170888536.db2.gz	MEJHRSMKTQGHQW-LURJTMIESA-N	0	0	173.212	0.697	10	30		ACEERN
CC[C@H](C(=O)NCCCC#N)[C@H](C)O	1650937454	1170888634	/nfs/dbraw/zinc/88/86/34/1170888634.db2.gz	GOERDYMQWLGTAE-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
C#CC(=O)Nc1ccnc(F)c1OC	1651258585	1170888713	/nfs/dbraw/zinc/88/87/13/1170888713.db2.gz	WTUVAUPSEZTDFA-UHFFFAOYSA-N	0	0	194.165	0.801	10	30		ACEERN
C#CC(=O)Nc1nc(C)c[nH]1	1650876439	1170888799	/nfs/dbraw/zinc/88/87/99/1170888799.db2.gz	GHZXZKNYGYIOJM-UHFFFAOYSA-N	0	0	149.153	0.290	10	30		ACEERN
C=CCNc1nccnc1C(=O)OC	1651311150	1170888974	/nfs/dbraw/zinc/88/89/74/1170888974.db2.gz	BMWOPTMSVPDVEE-UHFFFAOYSA-N	0	0	193.206	0.861	10	30		ACEERN
CON(C)c1cnc(C#N)c(C#N)n1	1651274206	1170889009	/nfs/dbraw/zinc/88/90/09/1170889009.db2.gz	JKPUNNXTQKGXOY-UHFFFAOYSA-N	0	0	189.178	0.218	10	30		ACEERN
C#CC(=O)NCc1nccnc1Cl	1648897490	1170889054	/nfs/dbraw/zinc/88/90/54/1170889054.db2.gz	BHKROVMQWDRVFV-UHFFFAOYSA-N	0	0	195.609	0.379	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)OCC[C@H]1C	1649140806	1170889239	/nfs/dbraw/zinc/88/92/39/1170889239.db2.gz	CCIWLZDGRSSGLC-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC(=O)Nc1cc(F)ccn1	1651137000	1170889406	/nfs/dbraw/zinc/88/94/06/1170889406.db2.gz	CPEPNNMTJLVASK-UHFFFAOYSA-N	0	0	164.139	0.792	10	30		ACEERN
CC[C@@H](C(=O)NCCCC#N)[C@H](C)O	1650937453	1170889426	/nfs/dbraw/zinc/88/94/26/1170889426.db2.gz	GOERDYMQWLGTAE-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
C#CCCCC(=O)Nc1c[nH][nH]c1=O	1651044549	1170889516	/nfs/dbraw/zinc/88/95/16/1170889516.db2.gz	OJXSTQMWJZACKZ-UHFFFAOYSA-N	0	0	193.206	0.857	10	30		ACEERN
C=CCNc1ncc(C=O)cn1	1651311792	1170889553	/nfs/dbraw/zinc/88/95/53/1170889553.db2.gz	UMVISMULSMOUNZ-UHFFFAOYSA-N	0	0	163.180	0.887	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CCCC[C@@H]1O	1649092537	1170889727	/nfs/dbraw/zinc/88/97/27/1170889727.db2.gz	HCCZYEPSGMRPQF-UWVGGRQHSA-N	0	0	195.262	0.677	10	30		ACEERN
O=C(NO)c1cc(F)c[nH]1	1650690335	1170889747	/nfs/dbraw/zinc/88/97/47/1170889747.db2.gz	QLOZUWFDWMPTJP-UHFFFAOYSA-N	0	0	144.105	0.273	10	30		ACEERN
CC[C@@H](C(=O)NCCCC#N)[C@@H](C)O	1650937455	1170889823	/nfs/dbraw/zinc/88/98/23/1170889823.db2.gz	GOERDYMQWLGTAE-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]([S@@](C)=O)C1	1649108024	1170889833	/nfs/dbraw/zinc/88/98/33/1170889833.db2.gz	GUPBIULJLPLCRH-OTPXZMOZSA-N	0	0	199.275	0.035	10	30		ACEERN
C=C(C)CCC(=O)NO	1650690360	1170890033	/nfs/dbraw/zinc/89/00/33/1170890033.db2.gz	RJOHPMKOXZDQMB-UHFFFAOYSA-N	0	0	129.159	0.848	10	30		ACEERN
C#CC(=O)NCc1ccc(C#N)s1	1648851696	1170890165	/nfs/dbraw/zinc/89/01/65/1170890165.db2.gz	BLDIIMVOJPWMGQ-UHFFFAOYSA-N	0	0	190.227	0.869	10	30		ACEERN
O=C(NO)c1ccc2[nH]ccc2n1	1650690327	1170890326	/nfs/dbraw/zinc/89/03/26/1170890326.db2.gz	QCWMDXLTDQRFAD-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
C#CC(=O)NCC=C=C	1651048436	1170890345	/nfs/dbraw/zinc/89/03/45/1170890345.db2.gz	IZPSURRCESSUDW-UHFFFAOYSA-N	0	0	121.139	0.077	10	30		ACEERN
C#CC(=O)NCC1CC(OC)(OC)C1	1651270415	1170890548	/nfs/dbraw/zinc/89/05/48/1170890548.db2.gz	BNOOMYLENWFTIZ-UHFFFAOYSA-N	0	0	197.234	0.135	10	30		ACEERN
CC1(C)C[C@H](C(=O)NO)CCO1	1650690249	1170890591	/nfs/dbraw/zinc/89/05/91/1170890591.db2.gz	MEJHRSMKTQGHQW-ZCFIWIBFSA-N	0	0	173.212	0.697	10	30		ACEERN
N#CCc1ccsc1C(=O)NO	1650690627	1170890871	/nfs/dbraw/zinc/89/08/71/1170890871.db2.gz	ZXEOJKXWUYTMMK-UHFFFAOYSA-N	0	0	182.204	0.933	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]([S@](C)=O)C1	1649108026	1170890882	/nfs/dbraw/zinc/89/08/82/1170890882.db2.gz	GUPBIULJLPLCRH-UJVNDKKSSA-N	0	0	199.275	0.035	10	30		ACEERN
Cc1cnc(F)c(C(=O)NO)c1	1650690322	1170891190	/nfs/dbraw/zinc/89/11/90/1170891190.db2.gz	PQQCGUGSOYDYPV-UHFFFAOYSA-N	0	0	170.143	0.648	10	30		ACEERN
N#Cc1ncc(-n2ccnc2)nc1C#N	1649310698	1170891275	/nfs/dbraw/zinc/89/12/75/1170891275.db2.gz	PUQFPVIYKMXHPS-UHFFFAOYSA-N	0	0	196.173	0.406	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1649038989	1170891284	/nfs/dbraw/zinc/89/12/84/1170891284.db2.gz	BZXMOUMYBQEXLK-HLTSFMKQSA-N	0	0	196.250	0.279	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]([S@@](C)=O)C1	1649108020	1170891476	/nfs/dbraw/zinc/89/14/76/1170891476.db2.gz	GUPBIULJLPLCRH-BFHDXFOESA-N	0	0	199.275	0.035	10	30		ACEERN
C#CCNc1ncc(C=O)cn1	1649196143	1170891484	/nfs/dbraw/zinc/89/14/84/1170891484.db2.gz	IPVULCYPRPGHRN-UHFFFAOYSA-N	0	0	161.164	0.334	10	30		ACEERN
C#CC(=O)Nc1cnn2ccccc12	1651147643	1170891516	/nfs/dbraw/zinc/89/15/16/1170891516.db2.gz	MCRSLHSMLLXYFM-UHFFFAOYSA-N	0	0	185.186	0.906	10	30		ACEERN
C=C[C@@H](C)Nc1cc(C(N)=O)ncn1	1651639088	1170891836	/nfs/dbraw/zinc/89/18/36/1170891836.db2.gz	XLPCSPDNUBUUOU-ZCFIWIBFSA-N	0	0	192.222	0.562	10	30		ACEERN
N#CC[C@@H](O)Cn1cnc([N+](=O)[O-])c1	1651746273	1170892180	/nfs/dbraw/zinc/89/21/80/1170892180.db2.gz	XQKWEQOCPJVILJ-ZCFIWIBFSA-N	0	0	196.166	0.066	10	30		ACEERN
N#CCn1cc([N+](=O)[O-])c(C#N)n1	1652117545	1170892705	/nfs/dbraw/zinc/89/27/05/1170892705.db2.gz	IWBVYJJFILXNBB-UHFFFAOYSA-N	0	0	177.123	0.187	10	30		ACEERN
C=CCn1cnc2onc(C)c2c1=O	1652065916	1170892859	/nfs/dbraw/zinc/89/28/59/1170892859.db2.gz	VWNHMALBBMACQV-UHFFFAOYSA-N	0	0	191.190	0.879	10	30		ACEERN
N#CC[C@@H](O)Cn1nccc1[N+](=O)[O-]	1651768233	1170892881	/nfs/dbraw/zinc/89/28/81/1170892881.db2.gz	JZZRFGNQFVUWOI-ZCFIWIBFSA-N	0	0	196.166	0.066	10	30		ACEERN
C=CCn1cnc(C#N)cc1=O	1652062955	1170893415	/nfs/dbraw/zinc/89/34/15/1170893415.db2.gz	GLLQEPPJFUYOQY-UHFFFAOYSA-N	0	0	161.164	0.301	10	30		ACEERN
C=CCN(C)c1cnc(C#N)c(C#N)n1	1651767489	1170893873	/nfs/dbraw/zinc/89/38/73/1170893873.db2.gz	QYVAGGQGVBPZFU-UHFFFAOYSA-N	0	0	199.217	0.842	10	30		ACEERN
C=C(C)[C@@H](CO)Sc1cn[nH]n1	1651834688	1170893883	/nfs/dbraw/zinc/89/38/83/1170893883.db2.gz	ZFRXXHCLKGHCAL-ZCFIWIBFSA-N	0	0	185.252	0.834	10	30		ACEERN
C=C[C@H](C)Nc1cc(C(N)=O)ncn1	1651639087	1170893952	/nfs/dbraw/zinc/89/39/52/1170893952.db2.gz	XLPCSPDNUBUUOU-LURJTMIESA-N	0	0	192.222	0.562	10	30		ACEERN
C#C[C@@H](C)Nc1cc(C(N)=O)ncn1	1651775856	1170894038	/nfs/dbraw/zinc/89/40/38/1170894038.db2.gz	HWGMXSRLVBCHMV-ZCFIWIBFSA-N	0	0	190.206	0.009	10	30		ACEERN
CC#CCNc1ncc(C=O)cn1	1651704543	1170894449	/nfs/dbraw/zinc/89/44/49/1170894449.db2.gz	GXUFTFRKGYGXMO-UHFFFAOYSA-N	0	0	175.191	0.724	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCC[C@H](O)[C@@H]1C	1651928766	1170894752	/nfs/dbraw/zinc/89/47/52/1170894752.db2.gz	NRQHURLZVKBMGB-CIUDSAMLSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C(C)[C@H](CO)Sc1cn[nH]n1	1651834681	1170894785	/nfs/dbraw/zinc/89/47/85/1170894785.db2.gz	ZFRXXHCLKGHCAL-LURJTMIESA-N	0	0	185.252	0.834	10	30		ACEERN
CCN(CC#N)[C@@H](C)c1nncn1C	1652400864	1170895481	/nfs/dbraw/zinc/89/54/81/1170895481.db2.gz	OVHLLDJORMPRRW-QMMMGPOBSA-N	0	0	193.254	0.722	10	30		ACEERN
C=CCSc1nnc2[nH]cnn12	1652227893	1170895869	/nfs/dbraw/zinc/89/58/69/1170895869.db2.gz	NRJTUWHSFKOHHG-UHFFFAOYSA-N	0	0	181.224	0.731	10	30		ACEERN
CCN(CC#N)[C@H](C)c1nncn1C	1652400863	1170898573	/nfs/dbraw/zinc/89/85/73/1170898573.db2.gz	OVHLLDJORMPRRW-MRVPVSSYSA-N	0	0	193.254	0.722	10	30		ACEERN
CCC#C[C@@H](C)N1CCS(=O)CC1	1652457168	1170898696	/nfs/dbraw/zinc/89/86/96/1170898696.db2.gz	RDTVHKLLNNYSKD-SNVBAGLBSA-N	0	0	199.319	0.853	10	30		ACEERN
CCC#C[C@H](C)N1CCS(=O)CC1	1652457167	1170899864	/nfs/dbraw/zinc/89/98/64/1170899864.db2.gz	RDTVHKLLNNYSKD-JTQLQIEISA-N	0	0	199.319	0.853	10	30		ACEERN
C=CCCC(=O)Cn1ccnn1	1652830668	1170900679	/nfs/dbraw/zinc/90/06/79/1170900679.db2.gz	WSBROFGMVZIRDS-UHFFFAOYSA-N	0	0	165.196	0.813	10	30		ACEERN
N#CCCSCC(=O)N1CCC1	1652879090	1170900995	/nfs/dbraw/zinc/90/09/95/1170900995.db2.gz	BAGBIKVBYPCRFJ-UHFFFAOYSA-N	0	0	184.264	0.866	10	30		ACEERN
C=C(CO)C(=O)NCc1cnoc1C	1652751704	1170901532	/nfs/dbraw/zinc/90/15/32/1170901532.db2.gz	FGBYMNQEECHQBH-UHFFFAOYSA-N	0	0	196.206	0.148	10	30		ACEERN
C#CCn1cc([N+](=O)[O-])cc(F)c1=O	1652915778	1170901894	/nfs/dbraw/zinc/90/18/94/1170901894.db2.gz	ACSOOXAZFQVUPD-UHFFFAOYSA-N	0	0	196.137	0.529	10	30		ACEERN
N#CC[C@@H](O)CSc1cccnn1	1652768253	1170903283	/nfs/dbraw/zinc/90/32/83/1170903283.db2.gz	FRRMRLLEGKDEGA-SSDOTTSWSA-N	0	0	195.247	0.843	10	30		ACEERN
N#CCSc1nnc2[nH]cnn12	1653104275	1170903920	/nfs/dbraw/zinc/90/39/20/1170903920.db2.gz	GQRVYOZRHHZJTM-UHFFFAOYSA-N	0	0	180.196	0.068	10	30		ACEERN
C#CCCS(=O)(=O)C(F)F	1653076740	1170905751	/nfs/dbraw/zinc/90/57/51/1170905751.db2.gz	AFRXYLPTIKPCII-UHFFFAOYSA-N	0	0	168.164	0.647	10	30		ACEERN
C=CCn1cnc(C(=O)OC)cc1=O	1652995332	1170905870	/nfs/dbraw/zinc/90/58/70/1170905870.db2.gz	DQLNQSFYYMGFLO-UHFFFAOYSA-N	0	0	194.190	0.216	10	30		ACEERN
CC#CCS(=O)(=O)C(F)F	1653080562	1170906211	/nfs/dbraw/zinc/90/62/11/1170906211.db2.gz	WJZGPERPNOOLFJ-UHFFFAOYSA-N	0	0	168.164	0.647	10	30		ACEERN
CCN(CC#N)[C@H](C)c1nnnn1C	1653267780	1170906311	/nfs/dbraw/zinc/90/63/11/1170906311.db2.gz	AXAIPVZVTAOVAM-SSDOTTSWSA-N	0	0	194.242	0.117	10	30		ACEERN
CCN(CC#N)[C@@H](C)c1nnnn1C	1653267781	1170906880	/nfs/dbraw/zinc/90/68/80/1170906880.db2.gz	AXAIPVZVTAOVAM-ZETCQYMHSA-N	0	0	194.242	0.117	10	30		ACEERN
CCN(C)C(=O)[C@@H](NCC#N)C(C)C	1653666059	1170908580	/nfs/dbraw/zinc/90/85/80/1170908580.db2.gz	NGPMZUDILVJDCD-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
N#CCC1(O)CN(C/C=C/Cl)C1	1653390675	1170908954	/nfs/dbraw/zinc/90/89/54/1170908954.db2.gz	KTBSDNMHQUWKJF-HNQUOIGGSA-N	0	0	186.642	0.699	10	30		ACEERN
C[C@H](O)CN(CC#N)CC(F)F	1653615715	1170909165	/nfs/dbraw/zinc/90/91/65/1170909165.db2.gz	ICJHXHIRPXEZAZ-LURJTMIESA-N	0	0	178.182	0.458	10	30		ACEERN
N#CCC1(O)CN(C/C=C\Cl)C1	1653390676	1170909558	/nfs/dbraw/zinc/90/95/58/1170909558.db2.gz	KTBSDNMHQUWKJF-IWQZZHSRSA-N	0	0	186.642	0.699	10	30		ACEERN
C[C@@H](O)CN(CC#N)CC(F)F	1653615716	1170910636	/nfs/dbraw/zinc/91/06/36/1170910636.db2.gz	ICJHXHIRPXEZAZ-ZCFIWIBFSA-N	0	0	178.182	0.458	10	30		ACEERN
N#CCC1(O)CN(CCC2CC2)C1	1653387471	1170911398	/nfs/dbraw/zinc/91/13/98/1170911398.db2.gz	LATZRSXRNXAABW-UHFFFAOYSA-N	0	0	180.251	0.747	10	30		ACEERN
C=C(Cl)CN1CC(O)(CC#N)C1	1653390558	1170911436	/nfs/dbraw/zinc/91/14/36/1170911436.db2.gz	HMGIYRGCFRYJNF-UHFFFAOYSA-N	0	0	186.642	0.699	10	30		ACEERN
CCCn1ncc(C(=O)NO)c1C	1654191968	1170912073	/nfs/dbraw/zinc/91/20/73/1170912073.db2.gz	QQEUBRKTUNHCBE-UHFFFAOYSA-N	0	0	183.211	0.721	10	30		ACEERN
CC(=O)c1cncc(C(=O)NO)c1	1654191755	1170913129	/nfs/dbraw/zinc/91/31/29/1170913129.db2.gz	GSWQZQFSLVBADF-UHFFFAOYSA-N	0	0	180.163	0.403	10	30		ACEERN
N#Cc1ccc(C(=O)NO)o1	1654192005	1170913269	/nfs/dbraw/zinc/91/32/69/1170913269.db2.gz	SMMKBZKWNZDYKL-UHFFFAOYSA-N	0	0	152.109	0.270	10	30		ACEERN
O=C(NO)c1ccc2cnccc2n1	1654191766	1170913498	/nfs/dbraw/zinc/91/34/98/1170913498.db2.gz	HIQTVGGVOHEDIS-UHFFFAOYSA-N	0	0	189.174	0.749	10	30		ACEERN
C=C(CC)CN1CC(O)(CC#N)C1	1654251353	1170913634	/nfs/dbraw/zinc/91/36/34/1170913634.db2.gz	JTNHCQFABKWVRH-UHFFFAOYSA-N	0	0	180.251	0.913	10	30		ACEERN
Cc1cc(C(=O)NO)c2nccn2c1	1654192093	1170913675	/nfs/dbraw/zinc/91/36/75/1170913675.db2.gz	XDJITEZSOOJTOX-UHFFFAOYSA-N	0	0	191.190	0.762	10	30		ACEERN
N#Cc1cc(C(=O)NO)cs1	1654191999	1170913807	/nfs/dbraw/zinc/91/38/07/1170913807.db2.gz	SGDBDQORSIZSCN-UHFFFAOYSA-N	0	0	168.177	0.739	10	30		ACEERN
C#C[C@@H]1COCCN1CC	1653852001	1170913925	/nfs/dbraw/zinc/91/39/25/1170913925.db2.gz	OLPIUJPNWBWZJW-MRVPVSSYSA-N	0	0	139.198	0.340	10	30		ACEERN
N#CCC1(O)CN(CC2(C#N)CC2)C1	1654251754	1170914341	/nfs/dbraw/zinc/91/43/41/1170914341.db2.gz	VFWDUURQVCNFNZ-UHFFFAOYSA-N	0	0	191.234	0.251	10	30		ACEERN
O=C(NO)c1[nH]ncc1C(F)(F)F	1654191714	1170914672	/nfs/dbraw/zinc/91/46/72/1170914672.db2.gz	DKFXFKYRZLCZTL-UHFFFAOYSA-N	0	0	195.100	0.548	10	30		ACEERN
CC(=O)c1ccc(C(=O)NO)cc1O	1654192050	1170914981	/nfs/dbraw/zinc/91/49/81/1170914981.db2.gz	UWEPOSWRKYPTTP-UHFFFAOYSA-N	0	0	195.174	0.714	10	30		ACEERN
C#C[C@H]1COCCN1CC	1653852002	1170915098	/nfs/dbraw/zinc/91/50/98/1170915098.db2.gz	OLPIUJPNWBWZJW-QMMMGPOBSA-N	0	0	139.198	0.340	10	30		ACEERN
COc1cc(CC(=O)NO)ccc1O	1654191920	1170915261	/nfs/dbraw/zinc/91/52/61/1170915261.db2.gz	OJSHZJFOYWWVBB-UHFFFAOYSA-N	0	0	197.190	0.449	10	30		ACEERN
CC12CC(CN1CC#N)C2	1654315375	1170915394	/nfs/dbraw/zinc/91/53/94/1170915394.db2.gz	SRBLWMJCVHGQLV-UHFFFAOYSA-N	0	0	136.198	0.994	10	30		ACEERN
C#CC(=O)NCc1cccc(C#C)c1	1654640547	1170916564	/nfs/dbraw/zinc/91/65/64/1170916564.db2.gz	APULLRJOKGUGKW-UHFFFAOYSA-N	0	0	183.210	0.917	10	30		ACEERN
Cc1n[nH]c([C@@H]2CCN(CC#N)C2)n1	1654751969	1170916800	/nfs/dbraw/zinc/91/68/00/1170916800.db2.gz	SQLBXTMBZATFOQ-MRVPVSSYSA-N	0	0	191.238	0.426	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1cncnc1	1654473726	1170917470	/nfs/dbraw/zinc/91/74/70/1170917470.db2.gz	PITOQIGHHWVTAD-VIFPVBQESA-N	0	0	193.206	0.352	10	30		ACEERN
C#CC(=O)NOC1CCC1	1654621311	1170917696	/nfs/dbraw/zinc/91/76/96/1170917696.db2.gz	ALORQWDLVBZVSX-UHFFFAOYSA-N	0	0	139.154	0.220	10	30		ACEERN
C#CCCN1CCO[C@H]([C@H](C)O)C1	1654703902	1170918174	/nfs/dbraw/zinc/91/81/74/1170918174.db2.gz	ILUIZUXQEAGMKC-UWVGGRQHSA-N	0	0	183.251	0.091	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1cncnc1	1654473725	1170918621	/nfs/dbraw/zinc/91/86/21/1170918621.db2.gz	PITOQIGHHWVTAD-SECBINFHSA-N	0	0	193.206	0.352	10	30		ACEERN
C=CCOCC(=O)Nc1c[nH][nH]c1=O	1654603641	1170918641	/nfs/dbraw/zinc/91/86/41/1170918641.db2.gz	XEEYGSYDSSPWJY-UHFFFAOYSA-N	0	0	197.194	0.256	10	30		ACEERN
Cc1n[nH]c([C@H]2CCN(CC#N)C2)n1	1654751970	1170918890	/nfs/dbraw/zinc/91/88/90/1170918890.db2.gz	SQLBXTMBZATFOQ-QMMMGPOBSA-N	0	0	191.238	0.426	10	30		ACEERN
C#CCCN1CCO[C@@H]([C@@H](C)O)C1	1654703900	1170919106	/nfs/dbraw/zinc/91/91/06/1170919106.db2.gz	ILUIZUXQEAGMKC-NXEZZACHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CCCN1CCO[C@H]([C@@H](C)O)C1	1654703905	1170919564	/nfs/dbraw/zinc/91/95/64/1170919564.db2.gz	ILUIZUXQEAGMKC-ZJUUUORDSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CCCN1CCO[C@@H]([C@H](C)O)C1	1654703903	1170919774	/nfs/dbraw/zinc/91/97/74/1170919774.db2.gz	ILUIZUXQEAGMKC-VHSXEESVSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CCCNc1ncc(C=O)cn1	1655132036	1170920912	/nfs/dbraw/zinc/92/09/12/1170920912.db2.gz	LFORLGDWYUKCFG-UHFFFAOYSA-N	0	0	175.191	0.724	10	30		ACEERN
N#CCNC(=O)CSC1CCC1	1656572251	1170923201	/nfs/dbraw/zinc/92/32/01/1170923201.db2.gz	LEBCHEDIAGUIIO-UHFFFAOYSA-N	0	0	184.264	0.912	10	30		ACEERN
C=C(C)[C@H](CO)Sc1nc[nH]n1	1656085994	1170923629	/nfs/dbraw/zinc/92/36/29/1170923629.db2.gz	BZJFMCAOHHCKSB-LURJTMIESA-N	0	0	185.252	0.834	10	30		ACEERN
C=CCn1nc([N+](=O)[O-])cc1[N+](=O)[O-]	1656584097	1170924140	/nfs/dbraw/zinc/92/41/40/1170924140.db2.gz	ASHYBRAPFCXUSP-UHFFFAOYSA-N	0	0	198.138	0.886	10	30		ACEERN
C=C(C)[C@@H](CO)Sc1nc[nH]n1	1656085995	1170924233	/nfs/dbraw/zinc/92/42/33/1170924233.db2.gz	BZJFMCAOHHCKSB-ZCFIWIBFSA-N	0	0	185.252	0.834	10	30		ACEERN
Cn1ncnc1CSCCC#N	1656619359	1170924474	/nfs/dbraw/zinc/92/44/74/1170924474.db2.gz	ORVZERYPHGDYEW-UHFFFAOYSA-N	0	0	182.252	0.962	10	30		ACEERN
CCC(=O)NC[C@H]1C[C@H](NCC#N)C1	1656178625	1170925082	/nfs/dbraw/zinc/92/50/82/1170925082.db2.gz	AEUUNFYGKXAKLK-KYZUINATSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CCn1nnc(-c2cscn2)n1	1656903073	1170925739	/nfs/dbraw/zinc/92/57/39/1170925739.db2.gz	KXCDDRRJQDBSLI-UHFFFAOYSA-N	0	0	191.219	0.430	10	30		ACEERN
CC#CCn1cnc2nccnc21	1656812874	1170926649	/nfs/dbraw/zinc/92/66/49/1170926649.db2.gz	UGQVNGTTXZSVHP-UHFFFAOYSA-N	0	0	172.191	0.850	10	30		ACEERN
C#CCSc1ncnc(N)n1	1656947839	1170927153	/nfs/dbraw/zinc/92/71/53/1170927153.db2.gz	KXXKRHMUWYYDDV-UHFFFAOYSA-N	0	0	166.209	0.179	10	30		ACEERN
C#C[C@@H](CO)NCc1ccncc1F	1658641366	1170932336	/nfs/dbraw/zinc/93/23/36/1170932336.db2.gz	AEGOBRAOJCAUHP-VIFPVBQESA-N	0	0	194.209	0.304	10	30		ACEERN
C#C[C@H](CO)NCc1ccncc1F	1658641365	1170932909	/nfs/dbraw/zinc/93/29/09/1170932909.db2.gz	AEGOBRAOJCAUHP-SECBINFHSA-N	0	0	194.209	0.304	10	30		ACEERN
C[C@H](O)CCCN1CC(O)(CC#N)C1	1658381712	1170933275	/nfs/dbraw/zinc/93/32/75/1170933275.db2.gz	DTEOGDRTEVNMDQ-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
C[C@@H](O)CCCN1CC(O)(CC#N)C1	1658381711	1170934026	/nfs/dbraw/zinc/93/40/26/1170934026.db2.gz	DTEOGDRTEVNMDQ-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
N#CCN1CCC[C@@H](CCO)CC1	1659051790	1170937240	/nfs/dbraw/zinc/93/72/40/1170937240.db2.gz	OQIPSJXMKAHUMX-SNVBAGLBSA-N	0	0	182.267	0.994	10	30		ACEERN
N#CCN1CC[C@@]12CCOC2	1659051239	1170937525	/nfs/dbraw/zinc/93/75/25/1170937525.db2.gz	DDMJOAVZMYRZKS-QMMMGPOBSA-N	0	0	152.197	0.375	10	30		ACEERN
N#CCN1CC[C@]12CCOC2	1659051238	1170937721	/nfs/dbraw/zinc/93/77/21/1170937721.db2.gz	DDMJOAVZMYRZKS-MRVPVSSYSA-N	0	0	152.197	0.375	10	30		ACEERN
N#CCN1CCC[C@H](CCO)CC1	1659051789	1170937981	/nfs/dbraw/zinc/93/79/81/1170937981.db2.gz	OQIPSJXMKAHUMX-JTQLQIEISA-N	0	0	182.267	0.994	10	30		ACEERN
C[C@H](CC#N)NCC1=NOCC1	1659216827	1170939626	/nfs/dbraw/zinc/93/96/26/1170939626.db2.gz	OVCXVNUHGBJURB-SSDOTTSWSA-N	0	0	167.212	0.654	10	30		ACEERN
C[C@@H](CC#N)NCC1=NOCC1	1659216828	1170940616	/nfs/dbraw/zinc/94/06/16/1170940616.db2.gz	OVCXVNUHGBJURB-ZETCQYMHSA-N	0	0	167.212	0.654	10	30		ACEERN
C#C[C@@H](CO)NCc1[nH]nc(C)c1C	1659754040	1170943667	/nfs/dbraw/zinc/94/36/67/1170943667.db2.gz	NYIOXWMDFWJRSV-VIFPVBQESA-N	0	0	193.250	0.110	10	30		ACEERN
C#C[C@H](CO)NCc1[nH]nc(C)c1C	1659754039	1170944495	/nfs/dbraw/zinc/94/44/95/1170944495.db2.gz	NYIOXWMDFWJRSV-SECBINFHSA-N	0	0	193.250	0.110	10	30		ACEERN
CC#CC[N@H+](C)CCn1cnnc1	1660012712	1170944820	/nfs/dbraw/zinc/94/48/20/1170944820.db2.gz	VWRPRAYMMSPKOK-UHFFFAOYSA-N	0	0	178.239	0.233	10	30		ACEERN
C=CCONC(=O)Nc1ccncn1	1661078770	1170946080	/nfs/dbraw/zinc/94/60/80/1170946080.db2.gz	RKUTUARVERLZGR-UHFFFAOYSA-N	0	0	194.194	0.716	10	30		ACEERN
C#C[C@H](CO)NCc1ocnc1C	1660384846	1170946290	/nfs/dbraw/zinc/94/62/90/1170946290.db2.gz	RBQVAATVOPLWAG-MRVPVSSYSA-N	0	0	180.207	0.067	10	30		ACEERN
C#C[C@H](CO)NCc1cc(C)oc1C	1660384897	1170946795	/nfs/dbraw/zinc/94/67/95/1170946795.db2.gz	SPSAHLBZANIBHR-LLVKDONJSA-N	0	0	193.246	0.980	10	30		ACEERN
C#C[C@@H](CO)NCc1cc(C)oc1C	1660384898	1170947113	/nfs/dbraw/zinc/94/71/13/1170947113.db2.gz	SPSAHLBZANIBHR-NSHDSACASA-N	0	0	193.246	0.980	10	30		ACEERN
CCCC(=O)N[C@@H]1CCN(CC#N)C1	1660952905	1170947542	/nfs/dbraw/zinc/94/75/42/1170947542.db2.gz	PIFBKVGLRPXWHI-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C#C[C@@H](CO)NCc1ocnc1C	1660384847	1170948136	/nfs/dbraw/zinc/94/81/36/1170948136.db2.gz	RBQVAATVOPLWAG-QMMMGPOBSA-N	0	0	180.207	0.067	10	30		ACEERN
CCCC(=O)NCC[C@H](C)NCC#N	1662883807	1170948980	/nfs/dbraw/zinc/94/89/80/1170948980.db2.gz	UKZINKUROSAAIE-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
CC#CCCNCc1cnn(CC)n1	1664107153	1170949149	/nfs/dbraw/zinc/94/91/49/1170949149.db2.gz	YJHNMBCCFDRTCC-UHFFFAOYSA-N	0	0	192.266	0.801	10	30		ACEERN
CN(CCNCC#N)C(=O)CC1CC1	1663790408	1170949395	/nfs/dbraw/zinc/94/93/95/1170949395.db2.gz	HDYKPQGFYMAKRH-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)NCCN(C)CC#N	1663249647	1170949503	/nfs/dbraw/zinc/94/95/03/1170949503.db2.gz	PDWREACUAZLKMY-RKDXNWHRSA-N	0	0	195.266	0.214	10	30		ACEERN
C=CCNC(=O)Nc1nc(C)n(C)n1	1662243350	1170949553	/nfs/dbraw/zinc/94/95/53/1170949553.db2.gz	FWUHVFYISLZOKR-UHFFFAOYSA-N	0	0	195.226	0.431	10	30		ACEERN
CCCC(=O)NCC[C@@H](C)NCC#N	1662883806	1170950959	/nfs/dbraw/zinc/95/09/59/1170950959.db2.gz	UKZINKUROSAAIE-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
CC(=O)N[C@](C)(CNCC#N)C1CC1	1665968170	1170952249	/nfs/dbraw/zinc/95/22/49/1170952249.db2.gz	AGFRIIQFIDLNEB-SNVBAGLBSA-N	0	0	195.266	0.404	10	30		ACEERN
C=CCN1CC(NC(=O)C=C(C)C)C1	1665095108	1170952572	/nfs/dbraw/zinc/95/25/72/1170952572.db2.gz	MQJWKPOQLBFXOZ-UHFFFAOYSA-N	0	0	194.278	0.939	10	30		ACEERN
C#C[C@H](CO)NCc1conc1CC	1665359276	1170952614	/nfs/dbraw/zinc/95/26/14/1170952614.db2.gz	JXIZQHFRQDFGLB-SECBINFHSA-N	0	0	194.234	0.321	10	30		ACEERN
CCC(=O)N(C)[C@H](C)CNCC#N	1666838233	1170953256	/nfs/dbraw/zinc/95/32/56/1170953256.db2.gz	PEWBFRAWWNHZMI-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCC(=O)N(C)[C@@H](C)CNCC#N	1666838234	1170954030	/nfs/dbraw/zinc/95/40/30/1170954030.db2.gz	PEWBFRAWWNHZMI-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CC[C@@H](CNC(=O)C1CC1)NCC#N	1665747098	1170954195	/nfs/dbraw/zinc/95/41/95/1170954195.db2.gz	GXFWROVITNNGIH-VIFPVBQESA-N	0	0	195.266	0.404	10	30		ACEERN
CC[C@H](CNC(=O)C1CC1)NCC#N	1665747069	1170954523	/nfs/dbraw/zinc/95/45/23/1170954523.db2.gz	GXFWROVITNNGIH-SECBINFHSA-N	0	0	195.266	0.404	10	30		ACEERN
CC(=O)N[C@@](C)(CNCC#N)C1CC1	1665968169	1170954589	/nfs/dbraw/zinc/95/45/89/1170954589.db2.gz	AGFRIIQFIDLNEB-JTQLQIEISA-N	0	0	195.266	0.404	10	30		ACEERN
CC(C)C(=O)NC[C@H](C)CNCC#N	1666513975	1170954833	/nfs/dbraw/zinc/95/48/33/1170954833.db2.gz	DJNCHUPNGRZQEJ-SECBINFHSA-N	0	0	197.282	0.508	10	30		ACEERN
CC(C)C(=O)NC[C@@H](C)CNCC#N	1666513976	1170954937	/nfs/dbraw/zinc/95/49/37/1170954937.db2.gz	DJNCHUPNGRZQEJ-VIFPVBQESA-N	0	0	197.282	0.508	10	30		ACEERN
C#C[C@@H](CO)NCc1conc1CC	1665359284	1170954945	/nfs/dbraw/zinc/95/49/45/1170954945.db2.gz	JXIZQHFRQDFGLB-VIFPVBQESA-N	0	0	194.234	0.321	10	30		ACEERN
C#CCNC(=O)Nc1cccnc1F	1672610894	1170955587	/nfs/dbraw/zinc/95/55/87/1170955587.db2.gz	KFYNNTIOGCCBAN-UHFFFAOYSA-N	0	0	193.181	0.975	10	30		ACEERN
CCCC(=O)N[C@@H](C)CNCC#N	1669497869	1170955808	/nfs/dbraw/zinc/95/58/08/1170955808.db2.gz	GHYONKLTGABMPQ-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
C=C1CN(C(=O)Nc2ccncc2)C1	1669864201	1170956174	/nfs/dbraw/zinc/95/61/74/1170956174.db2.gz	FEHNSRJFVYRLIA-UHFFFAOYSA-N	0	0	189.218	0.907	10	30		ACEERN
C=C1CN(C(=O)N[C@H](C)COC)C1	1670715836	1170956214	/nfs/dbraw/zinc/95/62/14/1170956214.db2.gz	DTOWXAWQWPJXNZ-MRVPVSSYSA-N	0	0	184.239	0.603	10	30		ACEERN
C=CCONC(=O)NCc1cc[nH]n1	1672756777	1170956278	/nfs/dbraw/zinc/95/62/78/1170956278.db2.gz	CPXBNJWRTYXMKB-UHFFFAOYSA-N	0	0	196.210	0.327	10	30		ACEERN
C#CCCNC(=O)Nc1ncccn1	1671411273	1170956609	/nfs/dbraw/zinc/95/66/09/1170956609.db2.gz	IBJQFLHCIYCRSW-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
C=CCONC(=O)Nc1ccnn1C	1670598060	1170956621	/nfs/dbraw/zinc/95/66/21/1170956621.db2.gz	SWROJTWVACBYIW-UHFFFAOYSA-N	0	0	196.210	0.659	10	30		ACEERN
C=C(C)CNC(=O)Nc1ncn(C)n1	1671909086	1170956860	/nfs/dbraw/zinc/95/68/60/1170956860.db2.gz	FRHHCMYAHXEUGU-UHFFFAOYSA-N	0	0	195.226	0.513	10	30		ACEERN
C=CCONC(=O)Nc1ccon1	1668074541	1170956982	/nfs/dbraw/zinc/95/69/82/1170956982.db2.gz	LCDZTCKTKLESJF-UHFFFAOYSA-N	0	0	183.167	0.914	10	30		ACEERN
C#CCNC(=O)Nc1ncccn1	1673248456	1170957032	/nfs/dbraw/zinc/95/70/32/1170957032.db2.gz	KCZOBNUXDNZBBM-UHFFFAOYSA-N	0	0	176.179	0.231	10	30		ACEERN
C=CCONC(=O)NCC[C@@H](C)O	1672757303	1170957120	/nfs/dbraw/zinc/95/71/20/1170957120.db2.gz	MOUMGCWXTCXHKW-SSDOTTSWSA-N	0	0	188.227	0.174	10	30		ACEERN
C=C(C)CCNC(=O)N1CC(CO)C1	1672893178	1170957244	/nfs/dbraw/zinc/95/72/44/1170957244.db2.gz	YDWKIUYWHDOODF-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C#CC[NH2+]C1(CNC(=O)C2CC2)CC1	1670735364	1170957602	/nfs/dbraw/zinc/95/76/02/1170957602.db2.gz	ZYGZERQIQMOJJU-UHFFFAOYSA-N	0	0	192.262	0.268	10	30		ACEERN
C=CCONC(=O)N(C)[C@H](C)CO	1672757070	1170957861	/nfs/dbraw/zinc/95/78/61/1170957861.db2.gz	IJFKTHZBTZUADR-SSDOTTSWSA-N	0	0	188.227	0.126	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)CNCC#N	1669511152	1170957880	/nfs/dbraw/zinc/95/78/80/1170957880.db2.gz	JNXKNCBFECHXLW-QMMMGPOBSA-N	0	0	183.255	0.260	10	30		ACEERN
CC(C)C(=O)N[C@H](C)CNCC#N	1669245922	1170957885	/nfs/dbraw/zinc/95/78/85/1170957885.db2.gz	JNXKNCBFECHXLW-MRVPVSSYSA-N	0	0	183.255	0.260	10	30		ACEERN
C#CCNC(=O)Nc1ccnnc1	1672620891	1170957936	/nfs/dbraw/zinc/95/79/36/1170957936.db2.gz	REDFDJJFDHCRDP-UHFFFAOYSA-N	0	0	176.179	0.231	10	30		ACEERN
C=C(C)CCNC(=O)NCCC(N)=O	1672893237	1170958346	/nfs/dbraw/zinc/95/83/46/1170958346.db2.gz	ZSPFTWRXHUGHDL-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
CCCC(=O)N[C@H](C)CNCC#N	1669233000	1170958390	/nfs/dbraw/zinc/95/83/90/1170958390.db2.gz	GHYONKLTGABMPQ-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
C[C@H](NCC#N)[C@H](C)NC(=O)C1CC1	1674619030	1170958754	/nfs/dbraw/zinc/95/87/54/1170958754.db2.gz	OIZBKGSDRKXLLP-YUMQZZPRSA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@H](NCC#N)[C@@H](C)NC(=O)C1CC1	1674619028	1170958928	/nfs/dbraw/zinc/95/89/28/1170958928.db2.gz	OIZBKGSDRKXLLP-JGVFFNPUSA-N	0	0	195.266	0.403	10	30		ACEERN
CC(C)C(=O)N[C@H](C)[C@@H](C)NCC#N	1674632706	1170958942	/nfs/dbraw/zinc/95/89/42/1170958942.db2.gz	DBUGREQCUXCZBA-RKDXNWHRSA-N	0	0	197.282	0.649	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)[C@H](C)NCC#N	1674632705	1170959131	/nfs/dbraw/zinc/95/91/31/1170959131.db2.gz	DBUGREQCUXCZBA-IUCAKERBSA-N	0	0	197.282	0.649	10	30		ACEERN
C[C@H](NC(=O)C1CC1)[C@@H](C)NCC#N	1674619029	1170959164	/nfs/dbraw/zinc/95/91/64/1170959164.db2.gz	OIZBKGSDRKXLLP-SFYZADRCSA-N	0	0	195.266	0.403	10	30		ACEERN
C#CCNC(=O)Nc1ccns1	1673794342	1170959170	/nfs/dbraw/zinc/95/91/70/1170959170.db2.gz	WYKIOFVUPXSUET-UHFFFAOYSA-N	0	0	181.220	0.898	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)[C@@H](C)NCC#N	1674632703	1170959181	/nfs/dbraw/zinc/95/91/81/1170959181.db2.gz	DBUGREQCUXCZBA-BDAKNGLRSA-N	0	0	197.282	0.649	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2C[C@H](OC)C2)C1	1674892243	1170959195	/nfs/dbraw/zinc/95/91/95/1170959195.db2.gz	FUJVZZLUIGILCA-KYZUINATSA-N	0	0	196.250	0.745	10	30		ACEERN
C#CCNC(=O)NCc1nocc1C	1674756618	1170959208	/nfs/dbraw/zinc/95/92/08/1170959208.db2.gz	ZKIQCZOJRNPOMY-UHFFFAOYSA-N	0	0	193.206	0.415	10	30		ACEERN
CC(=O)N[C@@H](C)[C@@H](C)NCC#N	1674617764	1170959245	/nfs/dbraw/zinc/95/92/45/1170959245.db2.gz	FDACVSMNWVTVQD-RQJHMYQMSA-N	0	0	169.228	0.013	10	30		ACEERN
CC(C)C(=O)N[C@H](C)[C@H](C)NCC#N	1674632704	1170959250	/nfs/dbraw/zinc/95/92/50/1170959250.db2.gz	DBUGREQCUXCZBA-DTWKUNHWSA-N	0	0	197.282	0.649	10	30		ACEERN
C[C@@H](NCC#N)[C@@H](C)NC(=O)C1CC1	1674619027	1170959266	/nfs/dbraw/zinc/95/92/66/1170959266.db2.gz	OIZBKGSDRKXLLP-HTQZYQBOSA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@@H](CNC(=O)C1CC1)N(C)CC#N	1674877406	1170959310	/nfs/dbraw/zinc/95/93/10/1170959310.db2.gz	QQUWMJZTHOPZPM-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(=O)N[C@H](C)[C@@H](C)NCC#N	1674617763	1170959361	/nfs/dbraw/zinc/95/93/61/1170959361.db2.gz	FDACVSMNWVTVQD-RNFRBKRXSA-N	0	0	169.228	0.013	10	30		ACEERN
C[C@H](CNC(=O)C1CC1)N(C)CC#N	1674877405	1170959404	/nfs/dbraw/zinc/95/94/04/1170959404.db2.gz	QQUWMJZTHOPZPM-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(=O)N[C@H](C)[C@H](C)NCC#N	1674617762	1170959424	/nfs/dbraw/zinc/95/94/24/1170959424.db2.gz	FDACVSMNWVTVQD-NKWVEPMBSA-N	0	0	169.228	0.013	10	30		ACEERN
CC(=O)N[C@@H](C)[C@H](C)NCC#N	1674617761	1170959432	/nfs/dbraw/zinc/95/94/32/1170959432.db2.gz	FDACVSMNWVTVQD-BQBZGAKWSA-N	0	0	169.228	0.013	10	30		ACEERN
C#C[C@@H](CC)NC(=O)NC1CSC1	1686675874	1170959734	/nfs/dbraw/zinc/95/97/34/1170959734.db2.gz	SAKDQZUARBFRIO-ZETCQYMHSA-N	0	0	198.291	0.813	10	30		ACEERN
CCCC(=O)N[C@H]1C[C@@H](NCC#N)C1	1690321093	1170960185	/nfs/dbraw/zinc/96/01/85/1170960185.db2.gz	PHHGOKLHXAEFCT-DTORHVGOSA-N	0	0	195.266	0.547	10	30		ACEERN
C=CCCC(=O)N[C@H](C)CNCC#N	1699357536	1170960292	/nfs/dbraw/zinc/96/02/92/1170960292.db2.gz	BYQFTGJWEDHZRQ-SECBINFHSA-N	0	0	195.266	0.570	10	30		ACEERN
CCCC(=O)N(C)CCN(C)CC#N	1698981903	1170960322	/nfs/dbraw/zinc/96/03/22/1170960322.db2.gz	QZTNCMLTPNJWOT-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
CCCC(=O)N(C)CCNCC#N	1691244517	1170960567	/nfs/dbraw/zinc/96/05/67/1170960567.db2.gz	PHUUCSCWOOUNBH-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
C[C@H](CNCC#N)NC(=O)C1CC1	1699351636	1170960800	/nfs/dbraw/zinc/96/08/00/1170960800.db2.gz	HKNLHYGYIQJPRE-SSDOTTSWSA-N	0	0	181.239	0.014	10	30		ACEERN
C=CCN1CC(NC(=O)[C@@H](C)C#N)C1	1692181418	1170961241	/nfs/dbraw/zinc/96/12/41/1170961241.db2.gz	OWFUKHPBRZCZLF-QMMMGPOBSA-N	0	0	193.250	0.132	10	30		ACEERN
C#Cc1ccc2ccn(C)c(=O)c2n1	1690107316	1170961345	/nfs/dbraw/zinc/96/13/45/1170961345.db2.gz	PXPWDCMVKTXCLM-UHFFFAOYSA-N	0	0	184.198	0.915	10	30		ACEERN
C=CCN1CC(NC(=O)[C@H](C)C#N)C1	1692181417	1170961626	/nfs/dbraw/zinc/96/16/26/1170961626.db2.gz	OWFUKHPBRZCZLF-MRVPVSSYSA-N	0	0	193.250	0.132	10	30		ACEERN
CCC(=O)NC[C@H]1C[C@@H](NCC#N)C1	1691418959	1170961652	/nfs/dbraw/zinc/96/16/52/1170961652.db2.gz	AEUUNFYGKXAKLK-DTORHVGOSA-N	0	0	195.266	0.404	10	30		ACEERN
CC(C)=CC(=O)N[C@@H](C)CNCC#N	1699396631	1170961704	/nfs/dbraw/zinc/96/17/04/1170961704.db2.gz	ZXXKNPOGWZALBD-VIFPVBQESA-N	0	0	195.266	0.570	10	30		ACEERN
C=CCCC(=O)NC1CN(CC#N)C1	1692177928	1170962069	/nfs/dbraw/zinc/96/20/69/1170962069.db2.gz	JWKXGYYWKURYHB-UHFFFAOYSA-N	0	0	193.250	0.277	10	30		ACEERN
CC(C)CC(=O)N(C)CCNCC#N	1691244456	1170962488	/nfs/dbraw/zinc/96/24/88/1170962488.db2.gz	NDCHIKGVHWQAHI-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
CN(CC#N)CCNC(=O)C1CCC1	1713442539	1170963044	/nfs/dbraw/zinc/96/30/44/1170963044.db2.gz	QMSUDKBJTFQUQR-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CC(C)=CC(=O)NC[C@@H](C)NCC#N	1713297459	1170963207	/nfs/dbraw/zinc/96/32/07/1170963207.db2.gz	SJCKZBGAHQREQH-SECBINFHSA-N	0	0	195.266	0.570	10	30		ACEERN
CC(=O)NCCCN(CC#N)C(C)C	1713684515	1170963223	/nfs/dbraw/zinc/96/32/23/1170963223.db2.gz	MQDXPEYSIDHMSK-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
C=CCN1CC(NC(=O)COCC)C1	1713809255	1170963273	/nfs/dbraw/zinc/96/32/73/1170963273.db2.gz	ZEYXPWQIUAJLAA-UHFFFAOYSA-N	0	0	198.266	0.009	10	30		ACEERN
CC(=O)N[C@@H]1CC[C@H](CNCC#N)C1	1700888231	1170963363	/nfs/dbraw/zinc/96/33/63/1170963363.db2.gz	XBWJLIHLXPNIKX-VHSXEESVSA-N	0	0	195.266	0.404	10	30		ACEERN
C=CCCC(=O)NC[C@@H](C)NCC#N	1713301148	1170963379	/nfs/dbraw/zinc/96/33/79/1170963379.db2.gz	WPSXTHCEYONQBZ-SECBINFHSA-N	0	0	195.266	0.570	10	30		ACEERN
CCC(=O)N[C@@H](CNCC#N)C1CC1	1699569317	1170963408	/nfs/dbraw/zinc/96/34/08/1170963408.db2.gz	DFYKNTMFWCISIP-VIFPVBQESA-N	0	0	195.266	0.404	10	30		ACEERN
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CN(CCNCC#N)C(=O)C(C)(C)C	1731977048	1170972753	/nfs/dbraw/zinc/97/27/53/1170972753.db2.gz	SEFPUBCNPMVNNX-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
C=CCN1CC(NC(=O)CCOC)C1	1732093342	1170972773	/nfs/dbraw/zinc/97/27/73/1170972773.db2.gz	SUNSWOXIVZKBAA-UHFFFAOYSA-N	0	0	198.266	0.009	10	30		ACEERN
CCC(=O)NC[C@H]1CCCN1CC#N	1731817592	1170972804	/nfs/dbraw/zinc/97/28/04/1170972804.db2.gz	XZSGVYPCJMDTCV-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@@H](CNC(=O)C1(C)CC1)NCC#N	1731593496	1170972825	/nfs/dbraw/zinc/97/28/25/1170972825.db2.gz	IBFRGXRBPSFSAM-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
CN(CC#N)CCNC(=O)CC1CC1	1731758247	1170972912	/nfs/dbraw/zinc/97/29/12/1170972912.db2.gz	CUDHMSSZUJYEOW-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CC(=O)NCC[C@@H]1CCN(CC#N)C1	1732041569	1170972873	/nfs/dbraw/zinc/97/28/73/1170972873.db2.gz	JWXLJIMUOMUTKX-SNVBAGLBSA-N	0	0	195.266	0.358	10	30		ACEERN
CCCC(=O)NCC1CN(CC#N)C1	1732121355	1170973110	/nfs/dbraw/zinc/97/31/10/1170973110.db2.gz	ZVHBYNYPUNZVQQ-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
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C/C=C(/C)C(=O)N[C@H](C)CNCC#N	1732951753	1170973384	/nfs/dbraw/zinc/97/33/84/1170973384.db2.gz	HTBVCUKESHBSOK-USYJTPIQSA-N	0	0	195.266	0.570	10	30		ACEERN
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CCC(=O)NCCCN(CC)CC#N	1731295593	1170973550	/nfs/dbraw/zinc/97/35/50/1170973550.db2.gz	FSQIAIDDUGPPTL-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
C[C@@H](CNCC#N)NC(=O)C1CCC1	1732986747	1170974102	/nfs/dbraw/zinc/97/41/02/1170974102.db2.gz	MRWURBFUTKJVQH-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C#CCCCC(=O)NC1CN(CC)C1	1732098741	1170974144	/nfs/dbraw/zinc/97/41/44/1170974144.db2.gz	OXJYUPQXZCDRBA-UHFFFAOYSA-N	0	0	194.278	0.610	10	30		ACEERN
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CC(C)CC(=O)NC1CN(CC#N)C1	1732093405	1170974213	/nfs/dbraw/zinc/97/42/13/1170974213.db2.gz	WOFKNAYRYKFTOW-UHFFFAOYSA-N	0	0	195.266	0.356	10	30		ACEERN
CCC(=O)N[C@H]1C[C@H](CNCC#N)C1	1734201987	1170975299	/nfs/dbraw/zinc/97/52/99/1170975299.db2.gz	QEQGKXRAHRJICN-KYZUINATSA-N	0	0	195.266	0.404	10	30		ACEERN
CCC(=O)N(C)C[C@H](C)NCC#N	1734308666	1170975380	/nfs/dbraw/zinc/97/53/80/1170975380.db2.gz	MCSUGGNRWLSMPL-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCC(=O)N(C)C[C@@H](C)NCC#N	1734308665	1170975415	/nfs/dbraw/zinc/97/54/15/1170975415.db2.gz	MCSUGGNRWLSMPL-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
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CCCC(=O)N[C@H](C)[C@@H](C)NCC#N	1733964887	1170975554	/nfs/dbraw/zinc/97/55/54/1170975554.db2.gz	GWWQBFSOBQXMDB-RKDXNWHRSA-N	0	0	197.282	0.793	10	30		ACEERN
CCCC(=O)N[C@H](C)[C@H](C)NCC#N	1733964885	1170975568	/nfs/dbraw/zinc/97/55/68/1170975568.db2.gz	GWWQBFSOBQXMDB-DTWKUNHWSA-N	0	0	197.282	0.793	10	30		ACEERN
C#CCN(C)c1nnc(C)n1C1CC1	1740599532	1170975610	/nfs/dbraw/zinc/97/56/10/1170975610.db2.gz	ABAKRHSUZTVFKR-UHFFFAOYSA-N	0	0	190.250	0.991	10	30		ACEERN
CCCC(=O)N[C@@H](C)[C@@H](C)NCC#N	1733964884	1170975877	/nfs/dbraw/zinc/97/58/77/1170975877.db2.gz	GWWQBFSOBQXMDB-BDAKNGLRSA-N	0	0	197.282	0.793	10	30		ACEERN
C=CCCC(=O)NCCN(C)C(C)=O	1737715036	1170975891	/nfs/dbraw/zinc/97/58/91/1170975891.db2.gz	PMDXZLQHSRTCIL-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
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C#CCN1CCC(=O)[C@@]12CCSC2	712071862	571673151	/nfs/dbraw/zinc/67/31/51/571673151.db2.gz	XYVBKLKOYYFJPG-JTQLQIEISA-N	0	0	195.287	0.770	10	30		ACEERN
C#CCON[C@@H](COC)C(C)C	393375313	571673184	/nfs/dbraw/zinc/67/31/84/571673184.db2.gz	TZQZENHYIBXTEZ-VIFPVBQESA-N	0	0	171.240	0.812	10	30		ACEERN
C=CCCSC[C@@H](N)C(=O)OC	70592687	571673272	/nfs/dbraw/zinc/67/32/72/571673272.db2.gz	JPPARKIXSNOQGK-SSDOTTSWSA-N	0	0	189.280	0.796	10	30		ACEERN
C#CCN1CCC(=O)[C@]12CCSC2	712071865	571673388	/nfs/dbraw/zinc/67/33/88/571673388.db2.gz	XYVBKLKOYYFJPG-SNVBAGLBSA-N	0	0	195.287	0.770	10	30		ACEERN
C/C=C/COCC(=O)N(C)CCC#N	51173879	571673489	/nfs/dbraw/zinc/67/34/89/571673489.db2.gz	RERMEDFUUJJDCH-ONEGZZNKSA-N	0	0	196.250	0.951	10	30		ACEERN
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C=CCCC[NH+]1CC(C(=O)[O-])C1	70593198	571673592	/nfs/dbraw/zinc/67/35/92/571673592.db2.gz	SKOUNEWLQUDHBM-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
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C#CC[C@@H](O)[C@H](CCCO)[C@H](O)C=C	224705611	571674168	/nfs/dbraw/zinc/67/41/68/571674168.db2.gz	ATUCMWBJNBMCQU-GMTAPVOTSA-N	0	0	198.262	0.306	10	30		ACEERN
C#CCON[C@H](COC)C(C)C	393375312	571674256	/nfs/dbraw/zinc/67/42/56/571674256.db2.gz	TZQZENHYIBXTEZ-SECBINFHSA-N	0	0	171.240	0.812	10	30		ACEERN
O=C(S)C=Cc1c[nH]cn1	225239875	571674460	/nfs/dbraw/zinc/67/44/60/571674460.db2.gz	YJYULHLSTXZQEH-UPHRSURJSA-N	0	0	154.194	0.879	10	30		ACEERN
C=CCCCC(=O)CS(C)(=O)=O	70593540	571674800	/nfs/dbraw/zinc/67/48/00/571674800.db2.gz	TWZYCYBNXFULHG-UHFFFAOYSA-N	0	0	190.264	0.956	10	30		ACEERN
C#C[C@@H](C)[NH2+][C@@H](C(=O)[O-])C1CC1	235222689	571674933	/nfs/dbraw/zinc/67/49/33/571674933.db2.gz	LQKFGHABGYJBEL-HTRCEHHLSA-N	0	0	167.208	0.461	10	30		ACEERN
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C=CCCSC[C@@H]([NH3+])C(=O)[O-]	70592672	571675143	/nfs/dbraw/zinc/67/51/43/571675143.db2.gz	AXMNNFIHFNGRNW-ZCFIWIBFSA-N	0	0	175.253	0.708	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@H]1C=O	138758013	571675723	/nfs/dbraw/zinc/67/57/23/571675723.db2.gz	MYRHSJZFPSVGHO-BQBZGAKWSA-N	0	0	154.165	0.339	10	30		ACEERN
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C=CCC[C@@H](O)CS(C)(=O)=O	70593859	571676722	/nfs/dbraw/zinc/67/67/22/571676722.db2.gz	FTKYSZHYSKTGJK-SSDOTTSWSA-N	0	0	178.253	0.358	10	30		ACEERN
C[C@H](C(=O)NCC1(C)CC1)/C(N)=N/O	235410172	571677690	/nfs/dbraw/zinc/67/76/90/571677690.db2.gz	PVOGHIYPFIONII-LURJTMIESA-N	0	0	199.254	0.285	10	30		ACEERN
C=CCC[C@H](O)CS(C)(=O)=O	70593860	571677408	/nfs/dbraw/zinc/67/74/08/571677408.db2.gz	FTKYSZHYSKTGJK-ZETCQYMHSA-N	0	0	178.253	0.358	10	30		ACEERN
C=CCCC[C@H](O)CS(C)(=O)=O	70593858	571677667	/nfs/dbraw/zinc/67/76/67/571677667.db2.gz	POVQOBMZTSHZES-QMMMGPOBSA-N	0	0	192.280	0.748	10	30		ACEERN
C[C@H](CF)NC(=O)NCCC#N	393377513	571677613	/nfs/dbraw/zinc/67/76/13/571677613.db2.gz	XXKDHBUAXWUTKX-ZCFIWIBFSA-N	0	0	173.191	0.557	10	30		ACEERN
N/C(=N\O)N(CC(F)(F)F)C1CC1	52834046	571677741	/nfs/dbraw/zinc/67/77/41/571677741.db2.gz	JLCONESJQWXVFT-UHFFFAOYSA-N	0	0	197.160	0.717	10	30		ACEERN
CN(CCC#N)c1n[nH]c(=S)n1C	21950396	571677758	/nfs/dbraw/zinc/67/77/58/571677758.db2.gz	KHHWFASCZLPCLZ-UHFFFAOYSA-N	0	0	197.267	0.828	10	30		ACEERN
CC[C@H](NCC(F)(F)F)/C(N)=N/O	70604584	571681288	/nfs/dbraw/zinc/68/12/88/571681288.db2.gz	UWPAKCAIQPRTIQ-BYPYZUCNSA-N	0	0	199.176	0.663	10	30		ACEERN
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CC(=O)C1=C(C)NC(=O)CC1	139665	571678233	/nfs/dbraw/zinc/67/82/33/571678233.db2.gz	ZYRYXEYNFDAQCY-UHFFFAOYSA-N	0	0	153.181	0.759	10	30		ACEERN
C[C@H](NCc1cccnc1)/C(N)=N/O	70604864	571681330	/nfs/dbraw/zinc/68/13/30/571681330.db2.gz	YCDHWJXMLBMCSJ-ZETCQYMHSA-N	0	0	194.238	0.306	10	30		ACEERN
C[C@@H](CF)NC(=O)NCCC#N	393377510	571678708	/nfs/dbraw/zinc/67/87/08/571678708.db2.gz	XXKDHBUAXWUTKX-LURJTMIESA-N	0	0	173.191	0.557	10	30		ACEERN
C#CC[NH2+]CCCCCC(=O)[O-]	70596995	571678742	/nfs/dbraw/zinc/67/87/42/571678742.db2.gz	CKUDNKHAPKYRFE-UHFFFAOYSA-N	0	0	169.224	0.854	10	30		ACEERN
CC(C)CCOCCN/C(N)=N/O	52834648	571678803	/nfs/dbraw/zinc/67/88/03/571678803.db2.gz	SAXMCUVEZXUOGG-UHFFFAOYSA-N	0	0	189.259	0.343	10	30		ACEERN
CCOc1cc(/C(N)=N/O)ccc1O	21954668	571678853	/nfs/dbraw/zinc/67/88/53/571678853.db2.gz	OSDXFJKALSKCRA-UHFFFAOYSA-N	0	0	196.206	0.885	10	30		ACEERN
CC(C)N(CC(F)(F)F)/C(N)=N/O	52834038	571678979	/nfs/dbraw/zinc/67/89/79/571678979.db2.gz	BVENSJFKHYRELM-UHFFFAOYSA-N	0	0	199.176	0.963	10	30		ACEERN
CC(=O)/C=C(\N)c1cc(C)nc(C)n1	225514601	571678997	/nfs/dbraw/zinc/67/89/97/571678997.db2.gz	QQPOWKOKOQRUGX-UITAMQMPSA-N	0	0	191.234	0.982	10	30		ACEERN
N/C(=N/O)NCCOc1ccccc1	52834048	571679028	/nfs/dbraw/zinc/67/90/28/571679028.db2.gz	XNBWJCJETQKEMU-UHFFFAOYSA-N	0	0	195.222	0.359	10	30		ACEERN
C=CCCCn1ccc(=O)[nH]c1=O	70595681	571679635	/nfs/dbraw/zinc/67/96/35/571679635.db2.gz	CDPYXIMYGIARTR-UHFFFAOYSA-N	0	0	180.207	0.503	10	30		ACEERN
CCCCOCC/C(N)=N/O	37093630	571680089	/nfs/dbraw/zinc/68/00/89/571680089.db2.gz	LRHIPSVPTVJALL-UHFFFAOYSA-N	0	0	160.217	0.940	10	30		ACEERN
C[C@H](NC/C(N)=N/O)c1ccccn1	70605545	571681886	/nfs/dbraw/zinc/68/18/86/571681886.db2.gz	NMZGZOIKVDCYJO-ZETCQYMHSA-N	0	0	194.238	0.479	10	30		ACEERN
COCCNC(=NN)c1ccsc1	53293653	571680252	/nfs/dbraw/zinc/68/02/52/571680252.db2.gz	LMZFEVMXYBFTDE-UHFFFAOYSA-N	0	0	199.279	0.604	10	30		ACEERN
C=CCCn1c(=O)ccn(CC)c1=O	70595683	571680332	/nfs/dbraw/zinc/68/03/32/571680332.db2.gz	DWQUFZMPDJYUOM-UHFFFAOYSA-N	0	0	194.234	0.606	10	30		ACEERN
COCCNC(=NN)c1ccoc1C	53293361	571680648	/nfs/dbraw/zinc/68/06/48/571680648.db2.gz	HOMKYCMYHLIZNP-UHFFFAOYSA-N	0	0	197.238	0.444	10	30		ACEERN
Oc1ccc(C=Nn2cncn2)cc1	8555404	571680667	/nfs/dbraw/zinc/68/06/67/571680667.db2.gz	VCYZLGOMNUOJMA-UHFFFAOYSA-N	0	0	188.190	0.866	10	30		ACEERN
C=CCn1nccc1C(=O)CN	213871953	571680748	/nfs/dbraw/zinc/68/07/48/571680748.db2.gz	VFHIHFZXUGFMGD-UHFFFAOYSA-N	0	0	165.196	0.211	10	30		ACEERN
C=CCn1cc(C(=O)CN)cn1	213872030	571680784	/nfs/dbraw/zinc/68/07/84/571680784.db2.gz	BOPXKZPXMTVCDQ-UHFFFAOYSA-N	0	0	165.196	0.211	10	30		ACEERN
COCCNC(=NN)c1occc1C	53293414	571680929	/nfs/dbraw/zinc/68/09/29/571680929.db2.gz	CJASLHFSPNCBLZ-UHFFFAOYSA-N	0	0	197.238	0.444	10	30		ACEERN
COCCNC(=NN)c1cccs1	53293324	571681311	/nfs/dbraw/zinc/68/13/11/571681311.db2.gz	QMIKTMYJKDQBPN-UHFFFAOYSA-N	0	0	199.279	0.604	10	30		ACEERN
C[C@@H](CNCC(F)(F)F)/C(N)=N/O	70604576	571681893	/nfs/dbraw/zinc/68/18/93/571681893.db2.gz	QJVIZXRQXKWTAN-BYPYZUCNSA-N	0	0	199.176	0.521	10	30		ACEERN
CCOC(=O)C#CCCC(C)=O	200006308	571681089	/nfs/dbraw/zinc/68/10/89/571681089.db2.gz	ZVTCRURLXIJHFB-UHFFFAOYSA-N	0	0	168.192	0.922	10	30		ACEERN
CCOC(=O)C#CCC[C@@H](C)O	200006236	571681134	/nfs/dbraw/zinc/68/11/34/571681134.db2.gz	SNCSZGCUFPNFSZ-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
CC[C@@H](NCc1ccco1)/C(N)=N/O	70604530	571681190	/nfs/dbraw/zinc/68/11/90/571681190.db2.gz	ARNKJQZRPCYBNG-MRVPVSSYSA-N	0	0	197.238	0.894	10	30		ACEERN
N/C(CNCc1cccc(F)c1)=N\O	70604914	571681390	/nfs/dbraw/zinc/68/13/90/571681390.db2.gz	BXASYMPLZACDKL-UHFFFAOYSA-N	0	0	197.213	0.662	10	30		ACEERN
C[C@@H](NCc1ccncc1)/C(N)=N/O	70604853	571681397	/nfs/dbraw/zinc/68/13/97/571681397.db2.gz	VDXMIUWIPAAKSQ-SSDOTTSWSA-N	0	0	194.238	0.306	10	30		ACEERN
CCCn1nnc(CCC#N)n1	213872344	571681408	/nfs/dbraw/zinc/68/14/08/571681408.db2.gz	GQEHSVXHLHLXIH-UHFFFAOYSA-N	0	0	165.200	0.539	10	30		ACEERN
C#C/C=C\[C@@H](O)[C@H]1COC(C)(C)O1	213876535	571681500	/nfs/dbraw/zinc/68/15/00/571681500.db2.gz	IUNYHPHMIISFEZ-JJKLJZTJSA-N	0	0	182.219	0.688	10	30		ACEERN
C[C@@H](NCC(F)(F)F)/C(N)=N/O	70604588	571681561	/nfs/dbraw/zinc/68/15/61/571681561.db2.gz	NUDIEBAWBBOFEG-GSVOUGTGSA-N	0	0	185.149	0.273	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NCC(F)(F)F	70604578	571681592	/nfs/dbraw/zinc/68/15/92/571681592.db2.gz	AOMCVWRHHCTFJX-BYPYZUCNSA-N	0	0	199.176	0.663	10	30		ACEERN
C[C@@H](NCc1cccnc1)/C(N)=N/O	70604865	571681780	/nfs/dbraw/zinc/68/17/80/571681780.db2.gz	YCDHWJXMLBMCSJ-SSDOTTSWSA-N	0	0	194.238	0.306	10	30		ACEERN
C[C@@H](NCc1ccccn1)/C(N)=N/O	70604762	571681787	/nfs/dbraw/zinc/68/17/87/571681787.db2.gz	JXOPCUXOEIZBGM-SSDOTTSWSA-N	0	0	194.238	0.306	10	30		ACEERN
C[C@H](CNCC(F)(F)F)/C(N)=N/O	70604577	571681863	/nfs/dbraw/zinc/68/18/63/571681863.db2.gz	QJVIZXRQXKWTAN-SCSAIBSYSA-N	0	0	199.176	0.521	10	30		ACEERN
N/C(CCNCC(F)(F)F)=N/O	70604575	571682042	/nfs/dbraw/zinc/68/20/42/571682042.db2.gz	IVDBFQGTWQLHSY-UHFFFAOYSA-N	0	0	185.149	0.275	10	30		ACEERN
CCOC(=O)C#CCC[C@H](C)O	200006260	571682058	/nfs/dbraw/zinc/68/20/58/571682058.db2.gz	SNCSZGCUFPNFSZ-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
CC[C@H](NCc1ccco1)/C(N)=N/O	70604529	571682071	/nfs/dbraw/zinc/68/20/71/571682071.db2.gz	ARNKJQZRPCYBNG-QMMMGPOBSA-N	0	0	197.238	0.894	10	30		ACEERN
C[C@H](NCc1ccccn1)/C(N)=N/O	70604761	571682216	/nfs/dbraw/zinc/68/22/16/571682216.db2.gz	JXOPCUXOEIZBGM-ZETCQYMHSA-N	0	0	194.238	0.306	10	30		ACEERN
C[C@H](NCc1ccncc1)/C(N)=N/O	70604852	571682224	/nfs/dbraw/zinc/68/22/24/571682224.db2.gz	VDXMIUWIPAAKSQ-ZETCQYMHSA-N	0	0	194.238	0.306	10	30		ACEERN
N/C(CCCNCC(F)(F)F)=N/O	70604586	571682319	/nfs/dbraw/zinc/68/23/19/571682319.db2.gz	UFWDLLGGERDPMQ-UHFFFAOYSA-N	0	0	199.176	0.665	10	30		ACEERN
C[C@H](NC/C(N)=N/O)c1ccncc1	70605419	571682326	/nfs/dbraw/zinc/68/23/26/571682326.db2.gz	PRBZWLKWAONISD-ZETCQYMHSA-N	0	0	194.238	0.479	10	30		ACEERN
COCCNC(=NN)c1ccco1	53293639	571682342	/nfs/dbraw/zinc/68/23/42/571682342.db2.gz	CPQRDZMMUROJEL-UHFFFAOYSA-N	0	0	183.211	0.136	10	30		ACEERN
C[C@@H](NC/C(N)=N/O)c1ccncc1	70605420	571682360	/nfs/dbraw/zinc/68/23/60/571682360.db2.gz	PRBZWLKWAONISD-SSDOTTSWSA-N	0	0	194.238	0.479	10	30		ACEERN
C[C@H](NC/C(N)=N/O)c1cccnc1	70605397	571682478	/nfs/dbraw/zinc/68/24/78/571682478.db2.gz	RVNIFIRKGWDSMB-ZETCQYMHSA-N	0	0	194.238	0.479	10	30		ACEERN
COCCNC(CC(F)(F)F)=NN	53293617	571682537	/nfs/dbraw/zinc/68/25/37/571682537.db2.gz	SHUYHIRCSCXYCY-UHFFFAOYSA-N	0	0	199.176	0.447	10	30		ACEERN
C[C@@H](NC/C(N)=N/O)c1ccccn1	70605546	571682631	/nfs/dbraw/zinc/68/26/31/571682631.db2.gz	NMZGZOIKVDCYJO-SSDOTTSWSA-N	0	0	194.238	0.479	10	30		ACEERN
C[C@H](NCc1cccs1)/C(N)=N/O	70605065	571682648	/nfs/dbraw/zinc/68/26/48/571682648.db2.gz	INWODMNIGVPHDZ-LURJTMIESA-N	0	0	199.279	0.973	10	30		ACEERN
C[C@@H](NC/C(N)=N/O)c1cccnc1	70605398	571682799	/nfs/dbraw/zinc/68/27/99/571682799.db2.gz	RVNIFIRKGWDSMB-SSDOTTSWSA-N	0	0	194.238	0.479	10	30		ACEERN
C[C@H]1O[C@@](C)(O)C=CC1=O	138769736	571683173	/nfs/dbraw/zinc/68/31/73/571683173.db2.gz	VPPJRIKTMMJVFC-IYSWYEEDSA-N	0	0	142.154	0.239	10	30		ACEERN
C[C@H](C/C(N)=N/O)NCC(F)(F)F	70604579	571683181	/nfs/dbraw/zinc/68/31/81/571683181.db2.gz	AOMCVWRHHCTFJX-SCSAIBSYSA-N	0	0	199.176	0.663	10	30		ACEERN
C[C@@H](NCc1ccco1)/C(N)=N/O	70604533	571683196	/nfs/dbraw/zinc/68/31/96/571683196.db2.gz	VZIAIUKECYUCHS-ZCFIWIBFSA-N	0	0	183.211	0.504	10	30		ACEERN
COCCNC(=NN)c1ccoc1	53293614	571683841	/nfs/dbraw/zinc/68/38/41/571683841.db2.gz	AVEOTRNCZYKUAE-UHFFFAOYSA-N	0	0	183.211	0.136	10	30		ACEERN
C[C@H](NCC(F)(F)F)/C(N)=N/O	70604587	571683624	/nfs/dbraw/zinc/68/36/24/571683624.db2.gz	NUDIEBAWBBOFEG-VKHMYHEASA-N	0	0	185.149	0.273	10	30		ACEERN
C[C@H](NCc1ccco1)/C(N)=N/O	70604532	571683800	/nfs/dbraw/zinc/68/38/00/571683800.db2.gz	VZIAIUKECYUCHS-LURJTMIESA-N	0	0	183.211	0.504	10	30		ACEERN
COCCNC(=NN)c1ccc(C)o1	53293701	571683858	/nfs/dbraw/zinc/68/38/58/571683858.db2.gz	FMMOLUYLFOICMU-UHFFFAOYSA-N	0	0	197.238	0.444	10	30		ACEERN
C#CC(C)(C)N[C@@H](CC)/C(N)=N/O	70607031	571684052	/nfs/dbraw/zinc/68/40/52/571684052.db2.gz	VZISXGWDVPOJQD-ZETCQYMHSA-N	0	0	183.255	0.513	10	30		ACEERN
C[C@H](C#N)N(C)CCN1CCCC1=O	687715450	571684373	/nfs/dbraw/zinc/68/43/73/571684373.db2.gz	GFSCBXDFHFUSHQ-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCCCN1CC(n2cncn2)C1	687715469	571684380	/nfs/dbraw/zinc/68/43/80/571684380.db2.gz	RQABDWWHRHPYRE-UHFFFAOYSA-N	0	0	191.238	0.439	10	30		ACEERN
CC(C)N(CC#N)Cc1nncn1C	687715757	571684613	/nfs/dbraw/zinc/68/46/13/571684613.db2.gz	ROGIBHXIPGOXOV-UHFFFAOYSA-N	0	0	193.254	0.549	10	30		ACEERN
Cc1cccc(CNC/C(N)=N/O)c1	70605848	571684618	/nfs/dbraw/zinc/68/46/18/571684618.db2.gz	XPYSVNUSQQUPLK-UHFFFAOYSA-N	0	0	193.250	0.831	10	30		ACEERN
Cc1ccc(CNC/C(N)=N/O)s1	70605934	571684627	/nfs/dbraw/zinc/68/46/27/571684627.db2.gz	UPVAVAMPXSGVKU-UHFFFAOYSA-N	0	0	199.279	0.893	10	30		ACEERN
C[C@H](NCCC(F)(F)F)/C(N)=N/O	70607594	571684648	/nfs/dbraw/zinc/68/46/48/571684648.db2.gz	ZXRFRDVILTWXMB-BYPYZUCNSA-N	0	0	199.176	0.663	10	30		ACEERN
Cc1cccc(CNC/C(N)=N/O)n1	70605901	571684722	/nfs/dbraw/zinc/68/47/22/571684722.db2.gz	LPBFRNYYDRVBJE-UHFFFAOYSA-N	0	0	194.238	0.226	10	30		ACEERN
Cc1[nH]cnc1Cn1cnc(C#N)n1	687715438	571684726	/nfs/dbraw/zinc/68/47/26/571684726.db2.gz	ZDRDCPNDWFCJFM-UHFFFAOYSA-N	0	0	188.194	0.230	10	30		ACEERN
C[C@@H](C#N)N(C)CCN1CCCC1=O	687715451	571684914	/nfs/dbraw/zinc/68/49/14/571684914.db2.gz	GFSCBXDFHFUSHQ-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@H](NCc1ccsc1)/C(N)=N/O	70607629	571685066	/nfs/dbraw/zinc/68/50/66/571685066.db2.gz	ZXWVJHTYEVTFSV-LURJTMIESA-N	0	0	199.279	0.973	10	30		ACEERN
Cc1cc(CN[C@@H](C)/C(N)=N/O)on1	70608641	571685075	/nfs/dbraw/zinc/68/50/75/571685075.db2.gz	DHXKQGMVUXUJEH-LURJTMIESA-N	0	0	198.226	0.208	10	30		ACEERN
CCC1(CC)OS(=O)(=O)C=C1N	138770145	571685102	/nfs/dbraw/zinc/68/51/02/571685102.db2.gz	DNSFUDCWFDCCQR-UHFFFAOYSA-N	0	0	191.252	0.705	10	30		ACEERN
Cc1cc(CN[C@H](C)/C(N)=N/O)on1	70608642	571685314	/nfs/dbraw/zinc/68/53/14/571685314.db2.gz	DHXKQGMVUXUJEH-ZCFIWIBFSA-N	0	0	198.226	0.208	10	30		ACEERN
Cc1cccnc1CNC/C(N)=N/O	70606697	571685325	/nfs/dbraw/zinc/68/53/25/571685325.db2.gz	CRYQNIRXXWGFAF-UHFFFAOYSA-N	0	0	194.238	0.226	10	30		ACEERN
CN(CC/C(N)=N/O)c1cccnn1	52815782	571685344	/nfs/dbraw/zinc/68/53/44/571685344.db2.gz	VGXQDAGOJOQDFE-UHFFFAOYSA-N	0	0	195.226	0.049	10	30		ACEERN
Cc1cc(CNCC/C(N)=N/O)no1	70607751	571685347	/nfs/dbraw/zinc/68/53/47/571685347.db2.gz	VXHYWXXARKEDKU-UHFFFAOYSA-N	0	0	198.226	0.209	10	30		ACEERN
Cc1ccc(CNC/C(N)=N/O)o1	70606247	571685374	/nfs/dbraw/zinc/68/53/74/571685374.db2.gz	MIAHADWXZAJACX-UHFFFAOYSA-N	0	0	183.211	0.424	10	30		ACEERN
C=CC[C@@H]1NC[C@@H](CCC)NC1=O	213891520	571685538	/nfs/dbraw/zinc/68/55/38/571685538.db2.gz	GVKKQAZDKQZXMZ-BDAKNGLRSA-N	0	0	182.267	0.819	10	30		ACEERN
Cc1ccc(CNC/C(N)=N/O)cn1	70607636	571685638	/nfs/dbraw/zinc/68/56/38/571685638.db2.gz	IDRLBJPYIPUJJT-UHFFFAOYSA-N	0	0	194.238	0.226	10	30		ACEERN
C[C@@H](NCCC(F)(F)F)/C(N)=N/O	70607595	571685752	/nfs/dbraw/zinc/68/57/52/571685752.db2.gz	ZXRFRDVILTWXMB-SCSAIBSYSA-N	0	0	199.176	0.663	10	30		ACEERN
Cc1nnc(CN(C)[C@H](C)C#N)n1C	687715420	571685795	/nfs/dbraw/zinc/68/57/95/571685795.db2.gz	PKSJXICFCQXQRZ-SSDOTTSWSA-N	0	0	193.254	0.467	10	30		ACEERN
Cc1ccc(CN[C@@H](C)/C(N)=N/O)o1	70606253	571685796	/nfs/dbraw/zinc/68/57/96/571685796.db2.gz	OPEIBNRLYLEKNM-ZETCQYMHSA-N	0	0	197.238	0.813	10	30		ACEERN
C[C@@H](NCc1ccsc1)/C(N)=N/O	70607630	571685914	/nfs/dbraw/zinc/68/59/14/571685914.db2.gz	ZXWVJHTYEVTFSV-ZCFIWIBFSA-N	0	0	199.279	0.973	10	30		ACEERN
CCOC(=O)NC[C@H](C)/C(N)=N/O	54155852	571686214	/nfs/dbraw/zinc/68/62/14/571686214.db2.gz	PQADSXPNJZMUTE-YFKPBYRVSA-N	0	0	189.215	0.115	10	30		ACEERN
Cc1ccccc1CNC/C(N)=N/O	70605820	571686228	/nfs/dbraw/zinc/68/62/28/571686228.db2.gz	FAWKVUKAXWEOKD-UHFFFAOYSA-N	0	0	193.250	0.831	10	30		ACEERN
Cc1cc(CN[C@H](C)/C(N)=N/O)no1	70607764	571686242	/nfs/dbraw/zinc/68/62/42/571686242.db2.gz	LVCFXFLDYPEEPH-ZCFIWIBFSA-N	0	0	198.226	0.208	10	30		ACEERN
N/C(CNCc1ccsc1)=N\O	70607623	571686252	/nfs/dbraw/zinc/68/62/52/571686252.db2.gz	BTVQXOKUKKXLHP-UHFFFAOYSA-N	0	0	185.252	0.584	10	30		ACEERN
C#C[C@H](C)OC(=O)COC(F)F	393378510	571686295	/nfs/dbraw/zinc/68/62/95/571686295.db2.gz	ZMSGCGGAPXOQMY-YFKPBYRVSA-N	0	0	178.134	0.791	10	30		ACEERN
N/C(CNCCC(F)(F)F)=N/O	70607588	571686347	/nfs/dbraw/zinc/68/63/47/571686347.db2.gz	SKMUYAGPLLNLMV-UHFFFAOYSA-N	0	0	185.149	0.275	10	30		ACEERN
C#C[C@@H](C)OC(=O)COC(F)F	393378509	571686606	/nfs/dbraw/zinc/68/66/06/571686606.db2.gz	ZMSGCGGAPXOQMY-RXMQYKEDSA-N	0	0	178.134	0.791	10	30		ACEERN
C[C@H](CNC(=O)CC1CC1)/C(N)=N/O	54155660	571687118	/nfs/dbraw/zinc/68/71/18/571687118.db2.gz	KTJIBDJFQQJPQJ-ZCFIWIBFSA-N	0	0	199.254	0.285	10	30		ACEERN
Cc1cc(CN[C@@H](C)/C(N)=N/O)no1	70607763	571686866	/nfs/dbraw/zinc/68/68/66/571686866.db2.gz	LVCFXFLDYPEEPH-LURJTMIESA-N	0	0	198.226	0.208	10	30		ACEERN
Cc1cc(CNCC/C(N)=N/O)on1	70608629	571686915	/nfs/dbraw/zinc/68/69/15/571686915.db2.gz	YJBKBZFHWZBQSQ-UHFFFAOYSA-N	0	0	198.226	0.209	10	30		ACEERN
Cc1ccc(CN[C@H](C)/C(N)=N/O)o1	70606254	571687032	/nfs/dbraw/zinc/68/70/32/571687032.db2.gz	OPEIBNRLYLEKNM-SSDOTTSWSA-N	0	0	197.238	0.813	10	30		ACEERN
C=CC[C@H]1NC[C@H](CCC)NC1=O	213891473	571687548	/nfs/dbraw/zinc/68/75/48/571687548.db2.gz	GVKKQAZDKQZXMZ-DTWKUNHWSA-N	0	0	182.267	0.819	10	30		ACEERN
C[C@@H](CNC(=O)CC1CC1)/C(N)=N/O	54155658	571687537	/nfs/dbraw/zinc/68/75/37/571687537.db2.gz	KTJIBDJFQQJPQJ-LURJTMIESA-N	0	0	199.254	0.285	10	30		ACEERN
CCO[C@@]1(CCC=O)C=CC(=O)O1	213901613	571687617	/nfs/dbraw/zinc/68/76/17/571687617.db2.gz	LTUZEERNNFGCRJ-SECBINFHSA-N	0	0	184.191	0.811	10	30		ACEERN
COC(=O)C(O)=C1CCCC1=O	11525666	571687683	/nfs/dbraw/zinc/68/76/83/571687683.db2.gz	WKALOJDKDORAMD-ALCCZGGFSA-N	0	0	170.164	0.725	10	30		ACEERN
CC(C)OC(=O)NCC/C(N)=N/O	54155714	571687788	/nfs/dbraw/zinc/68/77/88/571687788.db2.gz	MNFALMLBHLSRGR-UHFFFAOYSA-N	0	0	189.215	0.258	10	30		ACEERN
C=CC[C@H]1NC[C@@H](CCC)NC1=O	213891424	571688004	/nfs/dbraw/zinc/68/80/04/571688004.db2.gz	GVKKQAZDKQZXMZ-RKDXNWHRSA-N	0	0	182.267	0.819	10	30		ACEERN
C=CC[C@H](C(=O)OC)[C@@H](C)NC(C)=O	213916794	571688482	/nfs/dbraw/zinc/68/84/82/571688482.db2.gz	ROSPLRABLLZZEY-APPZFPTMSA-N	0	0	199.250	0.876	10	30		ACEERN
C#C[C@](C)(C=O)CC(=O)N(C)C	34773792	571688576	/nfs/dbraw/zinc/68/85/76/571688576.db2.gz	FRHJRKRSTJKKML-VIFPVBQESA-N	0	0	167.208	0.303	10	30		ACEERN
C[C@@H](C#N)[C@@H]1CCS(=O)(=O)C1	213906270	571688590	/nfs/dbraw/zinc/68/85/90/571688590.db2.gz	RIXSPXLOQXSPNX-NKWVEPMBSA-N	0	0	173.237	0.581	10	30		ACEERN
CC[C@H](C#N)[C@@H]1CCS1(=O)=O	213906072	571688623	/nfs/dbraw/zinc/68/86/23/571688623.db2.gz	QMPKORDKLAICCT-RQJHMYQMSA-N	0	0	173.237	0.723	10	30		ACEERN
C[C@H](C#N)[C@H]1CCCS1(=O)=O	213905925	571688767	/nfs/dbraw/zinc/68/87/67/571688767.db2.gz	YEXZMHAHFUIGHH-RNFRBKRXSA-N	0	0	173.237	0.723	10	30		ACEERN
C=CCn1nccc1CN(C)O	213904895	571688900	/nfs/dbraw/zinc/68/89/00/571688900.db2.gz	ZURNEWVQKZPXMM-UHFFFAOYSA-N	0	0	167.212	0.890	10	30		ACEERN
CCCN1CCN(CC=O)C1=O	213972782	571688942	/nfs/dbraw/zinc/68/89/42/571688942.db2.gz	VPYQSKPXEXUWFB-UHFFFAOYSA-N	0	0	170.212	0.333	10	30		ACEERN
C[C@@](C#N)(NCCO)C(F)(F)F	235693598	571689079	/nfs/dbraw/zinc/68/90/79/571689079.db2.gz	STMRQAGJKXJVOI-YFKPBYRVSA-N	0	0	182.145	0.413	10	30		ACEERN
C=CCn1cc(CN(C)O)cn1	213904982	571689269	/nfs/dbraw/zinc/68/92/69/571689269.db2.gz	UWPUMMTUIAAUJE-UHFFFAOYSA-N	0	0	167.212	0.890	10	30		ACEERN
C[C@@H](C#N)[C@H]1CCCS1(=O)=O	213905867	571689574	/nfs/dbraw/zinc/68/95/74/571689574.db2.gz	YEXZMHAHFUIGHH-NKWVEPMBSA-N	0	0	173.237	0.723	10	30		ACEERN
CC[C@H](C#N)C1CS(=O)(=O)C1	213906579	571689649	/nfs/dbraw/zinc/68/96/49/571689649.db2.gz	ILUBRMSZSIHRAF-ZCFIWIBFSA-N	0	0	173.237	0.581	10	30		ACEERN
C#CCN(CCC)C(=O)c1cn[nH]n1	108911108	571689705	/nfs/dbraw/zinc/68/97/05/571689705.db2.gz	UIGKAFGMUXZNFE-UHFFFAOYSA-N	0	0	192.222	0.290	10	30		ACEERN
CC[C@@H](C#N)[C@H]1CCS1(=O)=O	213906134	571689869	/nfs/dbraw/zinc/68/98/69/571689869.db2.gz	QMPKORDKLAICCT-NKWVEPMBSA-N	0	0	173.237	0.723	10	30		ACEERN
C[N@@H+]1CC[C@H](CN(CC#N)C2CC2)C1	687716387	571690122	/nfs/dbraw/zinc/69/01/22/571690122.db2.gz	KPWSSIRQFIRYOT-JTQLQIEISA-N	0	0	193.294	0.926	10	30		ACEERN
N#CCN(C[C@@H]1CNC(=O)O1)C1CC1	687716399	571690144	/nfs/dbraw/zinc/69/01/44/571690144.db2.gz	OWDDLQOOLODWPJ-QMMMGPOBSA-N	0	0	195.222	0.083	10	30		ACEERN
C[C@H](C#N)[C@@H]1CCCS1(=O)=O	213905809	571690229	/nfs/dbraw/zinc/69/02/29/571690229.db2.gz	YEXZMHAHFUIGHH-RQJHMYQMSA-N	0	0	173.237	0.723	10	30		ACEERN
C[C@H](C#N)[C@@H]1CCS(=O)(=O)C1	213906330	571690275	/nfs/dbraw/zinc/69/02/75/571690275.db2.gz	RIXSPXLOQXSPNX-RNFRBKRXSA-N	0	0	173.237	0.581	10	30		ACEERN
C#CCN(CCC)C(=O)c1cc[nH]n1	108911099	571690463	/nfs/dbraw/zinc/69/04/63/571690463.db2.gz	UUQCWLYOYXSBTM-UHFFFAOYSA-N	0	0	191.234	0.895	10	30		ACEERN
C[N@@H+]1CC[C@@H](CN(CC#N)C2CC2)C1	687716388	571690660	/nfs/dbraw/zinc/69/06/60/571690660.db2.gz	KPWSSIRQFIRYOT-SNVBAGLBSA-N	0	0	193.294	0.926	10	30		ACEERN
C[C@H](C#N)[C@H]1CCS(=O)(=O)C1	213906439	571690662	/nfs/dbraw/zinc/69/06/62/571690662.db2.gz	RIXSPXLOQXSPNX-RQJHMYQMSA-N	0	0	173.237	0.581	10	30		ACEERN
CC[C@@H](C#N)C1CS(=O)(=O)C1	213906518	571690692	/nfs/dbraw/zinc/69/06/92/571690692.db2.gz	ILUBRMSZSIHRAF-LURJTMIESA-N	0	0	173.237	0.581	10	30		ACEERN
CC(=O)/C=C\C(C)(C)O	213909697	571690703	/nfs/dbraw/zinc/69/07/03/571690703.db2.gz	GFOVBQGKFYLJIJ-PLNGDYQASA-N	0	0	128.171	0.903	10	30		ACEERN
COCC#CCN1C(=O)[C@@H]2CCC[C@H]21	687716400	571691635	/nfs/dbraw/zinc/69/16/35/571691635.db2.gz	QGTVULIOYPVZHJ-NXEZZACHSA-N	0	0	193.246	0.647	10	30		ACEERN
NN/C=C1\C=CC=CC1=O	100468354	571690778	/nfs/dbraw/zinc/69/07/78/571690778.db2.gz	RHPIFAMEPPCHGX-AATRIKPKSA-N	0	0	136.154	0.029	10	30		ACEERN
COCC#CCN1C(=O)[C@H]2CCC[C@H]21	687716402	571691070	/nfs/dbraw/zinc/69/10/70/571691070.db2.gz	QGTVULIOYPVZHJ-VHSXEESVSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCCNC(=O)CCC(=O)OCC	70559589	571691609	/nfs/dbraw/zinc/69/16/09/571691609.db2.gz	WGJCBVUQYNVKHG-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
N#CCN(C[C@H]1CNC(=O)O1)C1CC1	687716398	571691787	/nfs/dbraw/zinc/69/17/87/571691787.db2.gz	OWDDLQOOLODWPJ-MRVPVSSYSA-N	0	0	195.222	0.083	10	30		ACEERN
COCC#CCN1C(=O)[C@@H]2CCC[C@@H]21	687716403	571691895	/nfs/dbraw/zinc/69/18/95/571691895.db2.gz	QGTVULIOYPVZHJ-ZJUUUORDSA-N	0	0	193.246	0.647	10	30		ACEERN
COCC#CCN1C(=O)[C@H]2CCC[C@@H]21	687716401	571692255	/nfs/dbraw/zinc/69/22/55/571692255.db2.gz	QGTVULIOYPVZHJ-UWVGGRQHSA-N	0	0	193.246	0.647	10	30		ACEERN
C=C[C@@H](O)[C@@H](O)CC(C)C	138771098	571692314	/nfs/dbraw/zinc/69/23/14/571692314.db2.gz	BDLUBWCXJIZPLV-SFYZADRCSA-N	0	0	144.214	0.940	10	30		ACEERN
C[C@H](S)C(=O)OC[C@@H]1CCOC1	235565536	571692414	/nfs/dbraw/zinc/69/24/14/571692414.db2.gz	VUZDLPAPFXMHRH-NKWVEPMBSA-N	0	0	190.264	0.884	10	30		ACEERN
CC(C)c1nnc(SCC#N)n1N	22201984	571692712	/nfs/dbraw/zinc/69/27/12/571692712.db2.gz	IFDSFEFLFWEOLY-UHFFFAOYSA-N	0	0	197.267	0.731	10	30		ACEERN
Cc1nccc(CNCCC#N)n1	37998748	571693086	/nfs/dbraw/zinc/69/30/86/571693086.db2.gz	JODIGYYJFREROK-UHFFFAOYSA-N	0	0	176.223	0.788	10	30		ACEERN
CC#CCCN1CCCn2ncnc21	687716347	571693134	/nfs/dbraw/zinc/69/31/34/571693134.db2.gz	XDDBJUBGUOPBNC-UHFFFAOYSA-N	0	0	190.250	0.902	10	30		ACEERN
C=C1OC(=O)C=C1CCC=O	138774458	571693699	/nfs/dbraw/zinc/69/36/99/571693699.db2.gz	FLKVVVWYZIFCFB-UHFFFAOYSA-N	0	0	152.149	0.962	10	30		ACEERN
CCC[NH+]1CCN(C[C@@H]2CO2)CC1	22220825	571694136	/nfs/dbraw/zinc/69/41/36/571694136.db2.gz	PJONKUVDZYRXPS-SNVBAGLBSA-N	0	0	184.283	0.413	10	30		ACEERN
C#CC#C[C@@H](O)/C=C\C	213966572	571694992	/nfs/dbraw/zinc/69/49/92/571694992.db2.gz	XHSCULCJPHHPST-HORMHSFOSA-N	0	0	120.151	0.560	10	30		ACEERN
C#CCCC(=O)N(C)CC[C@@H](C)O	235237491	571695063	/nfs/dbraw/zinc/69/50/63/571695063.db2.gz	QBFOBPOFFMMHJR-SECBINFHSA-N	0	0	183.251	0.629	10	30		ACEERN
C=C[C@H](CO)C/C=C/C(=O)OC	213959817	571695401	/nfs/dbraw/zinc/69/54/01/571695401.db2.gz	SBOCJSWBNKENKC-JQTRYQTASA-N	0	0	170.208	0.900	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@]12COC[C@H]1C2	689311611	571695625	/nfs/dbraw/zinc/69/56/25/571695625.db2.gz	KDQYANDMYUMQTR-NQMVMOMDSA-N	0	0	194.234	0.299	10	30		ACEERN
C#CC#C[C@H](O)/C=C\C	213966633	571695715	/nfs/dbraw/zinc/69/57/15/571695715.db2.gz	XHSCULCJPHHPST-RZAAKKIOSA-N	0	0	120.151	0.560	10	30		ACEERN
CC[C@@H](CO)NC(=NC#N)SC	393384233	571695941	/nfs/dbraw/zinc/69/59/41/571695941.db2.gz	UXDWZEFQRUPPHU-LURJTMIESA-N	0	0	187.268	0.547	10	30		ACEERN
C=C[C@@H](CO)C/C=C\C(=O)OC	213959867	571696261	/nfs/dbraw/zinc/69/62/61/571696261.db2.gz	SBOCJSWBNKENKC-RZAAKKIOSA-N	0	0	170.208	0.900	10	30		ACEERN
C#CCCC(=O)N(C)C[C@@H](C)O	235236606	571696436	/nfs/dbraw/zinc/69/64/36/571696436.db2.gz	MVOPLBLPJOALAC-MRVPVSSYSA-N	0	0	169.224	0.239	10	30		ACEERN
C#CCN1CCC(=O)[C@@H]1C(C)(C)OC	712104380	571696829	/nfs/dbraw/zinc/69/68/29/571696829.db2.gz	BOKKLAPRCYOMHI-SNVBAGLBSA-N	0	0	195.262	0.688	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@]12COC[C@@H]1C2	689311612	571696967	/nfs/dbraw/zinc/69/69/67/571696967.db2.gz	KDQYANDMYUMQTR-WEDXCCLWSA-N	0	0	194.234	0.299	10	30		ACEERN
CC[C@H](C#N)NOCC[NH+](C)C	393384990	571697143	/nfs/dbraw/zinc/69/71/43/571697143.db2.gz	XVPLCOLLZHRECR-MRVPVSSYSA-N	0	0	171.244	0.371	10	30		ACEERN
CC[C@H](CO)NC(=NC#N)SC	393384235	571697255	/nfs/dbraw/zinc/69/72/55/571697255.db2.gz	UXDWZEFQRUPPHU-ZCFIWIBFSA-N	0	0	187.268	0.547	10	30		ACEERN
OCC#C[C@@H](O)c1ccccc1F	138780234	571697622	/nfs/dbraw/zinc/69/76/22/571697622.db2.gz	YBYPSVUWAIGLHB-SNVBAGLBSA-N	0	0	180.178	0.855	10	30		ACEERN
N#CCCCC[NH+]1CC(C(=O)[O-])C1	70569829	571697323	/nfs/dbraw/zinc/69/73/23/571697323.db2.gz	RGQIFNNYNMRCCI-UHFFFAOYSA-N	0	0	182.223	0.697	10	30		ACEERN
CC[C@@H]1OCC[C@H]1CNC(=O)CC#N	300622525	571697874	/nfs/dbraw/zinc/69/78/74/571697874.db2.gz	LMBCFHUYDXBCFH-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
N#Cc1cccc(-n2nnc(C=O)n2)c1	168314695	571697892	/nfs/dbraw/zinc/69/78/92/571697892.db2.gz	NOUQFJZXJSKBLM-UHFFFAOYSA-N	0	0	199.173	0.346	10	30		ACEERN
C=C(CCC)[C@@H]([NH3+])C(=O)[O-]	13354887	571698006	/nfs/dbraw/zinc/69/80/06/571698006.db2.gz	ZJMPUKNPMYTOOX-ZCFIWIBFSA-N	0	0	143.186	0.755	10	30	endogenous,in-man	ACEERN
N#C[C@@H](Cc1ccncc1)C(N)=O	420068	571698069	/nfs/dbraw/zinc/69/80/69/571698069.db2.gz	ZIHPNZXJYBTGSN-MRVPVSSYSA-N	0	0	175.191	0.249	10	30		ACEERN
CC[C@@H](C#N)NOCC[NH+](C)C	393384993	571698194	/nfs/dbraw/zinc/69/81/94/571698194.db2.gz	XVPLCOLLZHRECR-QMMMGPOBSA-N	0	0	171.244	0.371	10	30		ACEERN
CCCN1CCN(C)C[C@H]1CC#N	250035319	571698538	/nfs/dbraw/zinc/69/85/38/571698538.db2.gz	SQTTUVUYCSXGSE-SNVBAGLBSA-N	0	0	181.283	0.926	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C[C@@H](C)O	235235482	571698593	/nfs/dbraw/zinc/69/85/93/571698593.db2.gz	QWVWWHQRSZVNMR-JGVFFNPUSA-N	0	0	169.224	0.285	10	30		ACEERN
OCC#C[C@@H](O)c1ccco1	138780758	571698688	/nfs/dbraw/zinc/69/86/88/571698688.db2.gz	QSLHYVVBSUDGJL-SSDOTTSWSA-N	0	0	152.149	0.309	10	30		ACEERN
C#C[C@H](O)C#C[C@H](O)CCC	201763760	571698696	/nfs/dbraw/zinc/69/86/96/571698696.db2.gz	OWTJPZNFCRTORS-DTWKUNHWSA-N	0	0	152.193	0.145	10	30		ACEERN
CCOC(=O)CN1CCC[C@@H]1C#N	70662377	571698761	/nfs/dbraw/zinc/69/87/61/571698761.db2.gz	DDCHRJOQQHNNNL-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)C[C@@H](C)O	235235616	571699056	/nfs/dbraw/zinc/69/90/56/571699056.db2.gz	WHDGCLIANGYTAQ-DTWKUNHWSA-N	0	0	183.251	0.675	10	30		ACEERN
C/C=C/[C@H]1CO1	38888452	571699182	/nfs/dbraw/zinc/69/91/82/571699182.db2.gz	KOHBFAGTEWFCBI-HRJJCQLASA-N	0	0	84.118	0.961	10	30		ACEERN
C#CCN(CC)S(=O)(=O)C(C)C	108921222	571699416	/nfs/dbraw/zinc/69/94/16/571699416.db2.gz	XKIMOZUBQADVES-UHFFFAOYSA-N	0	0	189.280	0.680	10	30		ACEERN
CCOC(=O)CN1CCC[C@H]1C#N	70662378	571699838	/nfs/dbraw/zinc/69/98/38/571699838.db2.gz	DDCHRJOQQHNNNL-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CCCN1C[C@H](C)NC(=O)[C@H]1CC#N	250041290	571699911	/nfs/dbraw/zinc/69/99/11/571699911.db2.gz	UOXFQBMZFGKVJZ-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CCCN1C[C@@H](C)NC(=O)[C@H]1CC#N	250041295	571700129	/nfs/dbraw/zinc/70/01/29/571700129.db2.gz	UOXFQBMZFGKVJZ-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
COC(OC)[C@@H](C)NC[C@@H](C)C#N	70622902	571701261	/nfs/dbraw/zinc/70/12/61/571701261.db2.gz	PQJSCPVSZZSADR-JGVFFNPUSA-N	0	0	186.255	0.743	10	30		ACEERN
C#CCCC(=O)NCC[C@@H](C)O	235240372	571700650	/nfs/dbraw/zinc/70/06/50/571700650.db2.gz	GNKQYPSLBAUIFL-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
COC(OC)[C@H](C)NCCC#N	70622679	571700739	/nfs/dbraw/zinc/70/07/39/571700739.db2.gz	PAEBCXYDAUKNQD-ZETCQYMHSA-N	0	0	172.228	0.497	10	30		ACEERN
COC(OC)[C@H](C)NC[C@H](C)C#N	70622899	571700783	/nfs/dbraw/zinc/70/07/83/571700783.db2.gz	PQJSCPVSZZSADR-SFYZADRCSA-N	0	0	186.255	0.743	10	30		ACEERN
CCN[C@](C#N)(CC)COC	70624633	571700801	/nfs/dbraw/zinc/70/08/01/571700801.db2.gz	PDGCJLDRYHLBKM-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
C=CCOC/C(=C\C(=O)OCC)NC	206655277	571700884	/nfs/dbraw/zinc/70/08/84/571700884.db2.gz	AZPZDUYWVRHCSU-VQHVLOKHSA-N	0	0	199.250	0.855	10	30		ACEERN
C[C@H](S)C(=O)N(C)CC[C@@H](C)O	235240277	571700886	/nfs/dbraw/zinc/70/08/86/571700886.db2.gz	BVDQKVYYPUINCO-RQJHMYQMSA-N	0	0	191.296	0.534	10	30		ACEERN
CCc1ccc(C=NN)cn1	379287706	571701353	/nfs/dbraw/zinc/70/13/53/571701353.db2.gz	HVZYLNCMTFHBKH-UHFFFAOYSA-N	0	0	149.197	0.937	10	30		ACEERN
C=C(C[NH2+][C@@H](C)C[C@@H](C)O)C(=O)[O-]	235241348	571701494	/nfs/dbraw/zinc/70/14/94/571701494.db2.gz	ABOJELRDWLJTTK-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
CC[C@](C#N)(COC)NCCCO	70624715	571701518	/nfs/dbraw/zinc/70/15/18/571701518.db2.gz	IJWUTWYCALBHCB-VIFPVBQESA-N	0	0	186.255	0.277	10	30		ACEERN
CC[C@@](C#N)(COC)NCCOC	70624710	571701620	/nfs/dbraw/zinc/70/16/20/571701620.db2.gz	MKHLAIRWCJWIPO-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CCN[C@@](C#N)(CC)COC	70624634	571701655	/nfs/dbraw/zinc/70/16/55/571701655.db2.gz	PDGCJLDRYHLBKM-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CC(F)(F)CCS(=O)(=O)CC#N	214001859	571701785	/nfs/dbraw/zinc/70/17/85/571701785.db2.gz	AAPXBDPVEDTPFB-UHFFFAOYSA-N	0	0	197.206	0.970	10	30		ACEERN
COC(OC)[C@@H](C)NCCC#N	70622680	571702004	/nfs/dbraw/zinc/70/20/04/571702004.db2.gz	PAEBCXYDAUKNQD-SSDOTTSWSA-N	0	0	172.228	0.497	10	30		ACEERN
C[C@@H](O)CNC[C@@H](C#N)C(F)(F)F	235244509	571702083	/nfs/dbraw/zinc/70/20/83/571702083.db2.gz	BDYDNVBNWMIGBW-PHDIDXHHSA-N	0	0	196.172	0.659	10	30		ACEERN
C[C@@H](O)CCN(C)C(=O)[C@@H](C)S	235239401	571702119	/nfs/dbraw/zinc/70/21/19/571702119.db2.gz	BVDQKVYYPUINCO-RNFRBKRXSA-N	0	0	191.296	0.534	10	30		ACEERN
CCCN1[C@H](C)CNC(=O)[C@H]1CC#N	250065117	571702196	/nfs/dbraw/zinc/70/21/96/571702196.db2.gz	YBZGYKKPTLTYQK-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@](C#N)(COC)NCCCO	70624716	571702436	/nfs/dbraw/zinc/70/24/36/571702436.db2.gz	IJWUTWYCALBHCB-SECBINFHSA-N	0	0	186.255	0.277	10	30		ACEERN
CC(C)(F)CCn1nnnc1CC#N	214012582	571702528	/nfs/dbraw/zinc/70/25/28/571702528.db2.gz	NNXGDIYVJSCBEM-UHFFFAOYSA-N	0	0	197.217	0.877	10	30		ACEERN
C#CCCC(=O)N[C@H](C)C[C@@H](C)O	235240936	571702608	/nfs/dbraw/zinc/70/26/08/571702608.db2.gz	WHDGCLIANGYTAQ-RKDXNWHRSA-N	0	0	183.251	0.675	10	30		ACEERN
COC(OC)[C@@H](C)NC[C@H](C)C#N	70622901	571702687	/nfs/dbraw/zinc/70/26/87/571702687.db2.gz	PQJSCPVSZZSADR-HTQZYQBOSA-N	0	0	186.255	0.743	10	30		ACEERN
C#CCN[C@@](C#N)(CC)COC	70624708	571702747	/nfs/dbraw/zinc/70/27/47/571702747.db2.gz	GTXMNKBWBPFCLB-SECBINFHSA-N	0	0	166.224	0.528	10	30		ACEERN
CC[C@](C#N)(COC)NCCOC	70624709	571702760	/nfs/dbraw/zinc/70/27/60/571702760.db2.gz	MKHLAIRWCJWIPO-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
C#CCC(=O)N[C@H](C)C[C@@H](C)O	235240828	571702763	/nfs/dbraw/zinc/70/27/63/571702763.db2.gz	QWVWWHQRSZVNMR-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
C#CCN[C@](C#N)(CC)COC	70624707	571702822	/nfs/dbraw/zinc/70/28/22/571702822.db2.gz	GTXMNKBWBPFCLB-VIFPVBQESA-N	0	0	166.224	0.528	10	30		ACEERN
COC(OC)[C@H](C)NC[C@@H](C)C#N	70622900	571702827	/nfs/dbraw/zinc/70/28/27/571702827.db2.gz	PQJSCPVSZZSADR-YUMQZZPRSA-N	0	0	186.255	0.743	10	30		ACEERN
CCCN1[C@@H](C)CNC(=O)[C@H]1CC#N	250065113	571702854	/nfs/dbraw/zinc/70/28/54/571702854.db2.gz	YBZGYKKPTLTYQK-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(C[NH2+][C@H](C)C[C@@H](C)O)C(=O)[O-]	235245406	571702866	/nfs/dbraw/zinc/70/28/66/571702866.db2.gz	ABOJELRDWLJTTK-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
C[C@@H](O)C[C@@H](C)NC(=O)CCS	235241110	571703015	/nfs/dbraw/zinc/70/30/15/571703015.db2.gz	PRUCTTBIYBHMGH-RNFRBKRXSA-N	0	0	191.296	0.582	10	30		ACEERN
C[N+](C)(C)[C@H](Cc1c[nH]cn1)C(=O)[O-]	13507859	571703069	/nfs/dbraw/zinc/70/30/69/571703069.db2.gz	GPPYTCRVKHULJH-MRVPVSSYSA-O	0	0	198.246	0.112	10	30	endogenous,in-man	ACEERN
CC[C@H](C#N)NC[C@H]1CCC(=O)N1	70628275	571703432	/nfs/dbraw/zinc/70/34/32/571703432.db2.gz	FVGPDHJXDPZYQQ-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](O)CCNC(=O)CCS	235240574	571703900	/nfs/dbraw/zinc/70/39/00/571703900.db2.gz	MPAVBLBZMVGPDA-ZCFIWIBFSA-N	0	0	177.269	0.193	10	30		ACEERN
CCC[C@H](COC)NCC#N	70625763	571704067	/nfs/dbraw/zinc/70/40/67/571704067.db2.gz	ZXHOTUIRUGUQFO-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CC[C@H](COC)N[C@H](C)C#N	70625515	571704125	/nfs/dbraw/zinc/70/41/25/571704125.db2.gz	ZARKAKNXQTZGLH-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
Cc1cn(CCC#N)nn1	94201716	571704190	/nfs/dbraw/zinc/70/41/90/571704190.db2.gz	OINDAAHFUADRGF-UHFFFAOYSA-N	0	0	136.158	0.500	10	30		ACEERN
CC[C@H](C#N)NC[C@@H]1CCC(=O)N1	70628273	571704191	/nfs/dbraw/zinc/70/41/91/571704191.db2.gz	FVGPDHJXDPZYQQ-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@H](COC)N[C@@H](C)C#N	70625513	571704296	/nfs/dbraw/zinc/70/42/96/571704296.db2.gz	ZARKAKNXQTZGLH-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@H]1OCC[C@H]1C(=O)NCC#N	234134221	571704369	/nfs/dbraw/zinc/70/43/69/571704369.db2.gz	JZGBHQCYEHWKHT-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C[C@@H](O)/C=C/C=C\C(=O)OC	214029043	571704510	/nfs/dbraw/zinc/70/45/10/571704510.db2.gz	IIXAFUGWVYPEBN-SPRGYONBSA-N	0	0	168.192	0.819	10	30		ACEERN
C#CCN(CCC)S(=O)(=O)CC	108920404	571704881	/nfs/dbraw/zinc/70/48/81/571704881.db2.gz	FYURSTFBMCSBGO-UHFFFAOYSA-N	0	0	189.280	0.681	10	30		ACEERN
CC[C@@H](COC)N[C@@H](C)C#N	70625512	571705004	/nfs/dbraw/zinc/70/50/04/571705004.db2.gz	ZARKAKNXQTZGLH-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)[C@@H](C)S	235251975	571705061	/nfs/dbraw/zinc/70/50/61/571705061.db2.gz	RAMFAINSKCIOCX-RNFRBKRXSA-N	0	0	186.280	0.923	10	30		ACEERN
CC[C@@H](COC)N[C@H](C)C#N	70625514	571705253	/nfs/dbraw/zinc/70/52/53/571705253.db2.gz	ZARKAKNXQTZGLH-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@@H](C#N)NC[C@H]1CCC(=O)N1	70628274	571705279	/nfs/dbraw/zinc/70/52/79/571705279.db2.gz	FVGPDHJXDPZYQQ-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H]1CCC(=O)N1	70628272	571705397	/nfs/dbraw/zinc/70/53/97/571705397.db2.gz	FVGPDHJXDPZYQQ-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
N#C[C@H](C1CC1)[C@H]1CCS1(=O)=O	214044585	571705438	/nfs/dbraw/zinc/70/54/38/571705438.db2.gz	ZWKAFTVYSKAPIE-HTQZYQBOSA-N	0	0	185.248	0.723	10	30		ACEERN
N#C[C@@H](C1CC1)[C@H]1CCS1(=O)=O	214044645	571705488	/nfs/dbraw/zinc/70/54/88/571705488.db2.gz	ZWKAFTVYSKAPIE-JGVFFNPUSA-N	0	0	185.248	0.723	10	30		ACEERN
N#CCCc1cnc2ncnn2c1	214047905	571705580	/nfs/dbraw/zinc/70/55/80/571705580.db2.gz	PVQLCNVSDHWZFO-UHFFFAOYSA-N	0	0	173.179	0.580	10	30		ACEERN
CN[C@H](C#N)CCn1ccc(C)n1	70629882	571707088	/nfs/dbraw/zinc/70/70/88/571707088.db2.gz	CVRRMRKCBBIEFL-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
C[C@H](C#N)c1cnc2ncnn2c1	214047819	571705609	/nfs/dbraw/zinc/70/56/09/571705609.db2.gz	UTKKIVFTQCIJKL-ZCFIWIBFSA-N	0	0	173.179	0.751	10	30		ACEERN
CCC[C@@H](COC)NCC#N	70625762	571705677	/nfs/dbraw/zinc/70/56/77/571705677.db2.gz	ZXHOTUIRUGUQFO-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)[C@@H](C)S	235251577	571705689	/nfs/dbraw/zinc/70/56/89/571705689.db2.gz	RAMFAINSKCIOCX-NKWVEPMBSA-N	0	0	186.280	0.923	10	30		ACEERN
COC(=O)C=C(C)NCCS	214040807	571705854	/nfs/dbraw/zinc/70/58/54/571705854.db2.gz	IXKBWBCNLQKWQV-AATRIKPKSA-N	0	0	175.253	0.583	10	30		ACEERN
Cc1nc2ncc(CC#N)cn2n1	214048083	571706027	/nfs/dbraw/zinc/70/60/27/571706027.db2.gz	OGOKHUUKQMKIBM-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
Cc1ccn(C[C@@H](C#N)NC2CC2)n1	70629826	571706238	/nfs/dbraw/zinc/70/62/38/571706238.db2.gz	JHWWRCVPMZGOMM-SNVBAGLBSA-N	0	0	190.250	0.836	10	30		ACEERN
C[C@@H](C#N)c1cnc2ncnn2c1	214047754	571706279	/nfs/dbraw/zinc/70/62/79/571706279.db2.gz	UTKKIVFTQCIJKL-LURJTMIESA-N	0	0	173.179	0.751	10	30		ACEERN
C[C@@H](O)CNC[C@H](C#N)C(F)(F)F	235245999	571706286	/nfs/dbraw/zinc/70/62/86/571706286.db2.gz	BDYDNVBNWMIGBW-RITPCOANSA-N	0	0	196.172	0.659	10	30		ACEERN
CN[C@H](C#N)CCn1nccc1C	70629946	571706292	/nfs/dbraw/zinc/70/62/92/571706292.db2.gz	PRRWVGXMUDXKCG-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1ccnn1C[C@@H](C#N)NC1CC1	70629890	571706631	/nfs/dbraw/zinc/70/66/31/571706631.db2.gz	GJDXGZLQYCEMRL-SNVBAGLBSA-N	0	0	190.250	0.836	10	30		ACEERN
N#C[C@@H](C1CC1)C1CS(=O)(=O)C1	214044786	571706682	/nfs/dbraw/zinc/70/66/82/571706682.db2.gz	GJRZYKKTFCSXHQ-QMMMGPOBSA-N	0	0	185.248	0.581	10	30		ACEERN
CCN[C@@H](C#N)Cn1nccc1C	70629931	571706748	/nfs/dbraw/zinc/70/67/48/571706748.db2.gz	VGBRQQJUHCNNRF-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CCN[C@@H](C#N)Cn1ccc(C)n1	70629867	571706752	/nfs/dbraw/zinc/70/67/52/571706752.db2.gz	HRIJILUPPMYZEQ-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@@H](C#N)CCn1nccc1C	70629947	571706800	/nfs/dbraw/zinc/70/68/00/571706800.db2.gz	PRRWVGXMUDXKCG-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
N#C[C@H](C1CC1)C1CS(=O)(=O)C1	214044727	571706822	/nfs/dbraw/zinc/70/68/22/571706822.db2.gz	GJRZYKKTFCSXHQ-MRVPVSSYSA-N	0	0	185.248	0.581	10	30		ACEERN
N#CC(=O)[C@@H](N)c1ccccc1	138784013	571707065	/nfs/dbraw/zinc/70/70/65/571707065.db2.gz	QXZXAOJFWKRKIE-VIFPVBQESA-N	0	0	160.176	0.779	10	30		ACEERN
COC(=O)/C=C/C#CC#C/C=C/CO	14447511	571707441	/nfs/dbraw/zinc/70/74/41/571707441.db2.gz	KDEVFRDBFLWTKI-CDJQDVQCSA-N	0	0	190.198	0.271	10	30	endogenous,in-man	ACEERN
C[C@@H](S)C(=O)N(C)CC(C)(C)O	235250200	571707472	/nfs/dbraw/zinc/70/74/72/571707472.db2.gz	PUXVOFAVGVNMKU-ZCFIWIBFSA-N	0	0	191.296	0.534	10	30		ACEERN
C#CCCCN[C@@H](C)C(=O)OCC	160789416	571707490	/nfs/dbraw/zinc/70/74/90/571707490.db2.gz	BRUPQRXZVNQXMC-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
Cc1ccnn1C[C@H](C#N)NC1CC1	70629891	571707561	/nfs/dbraw/zinc/70/75/61/571707561.db2.gz	GJDXGZLQYCEMRL-JTQLQIEISA-N	0	0	190.250	0.836	10	30		ACEERN
N#C[C@@H](C1CC1)[C@@H]1CCS1(=O)=O	214044528	571707562	/nfs/dbraw/zinc/70/75/62/571707562.db2.gz	ZWKAFTVYSKAPIE-YUMQZZPRSA-N	0	0	185.248	0.723	10	30		ACEERN
CCN[C@H](C#N)Cn1ccc(C)n1	70629866	571707638	/nfs/dbraw/zinc/70/76/38/571707638.db2.gz	HRIJILUPPMYZEQ-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1cnc2nc(CC#N)nn2c1	214047997	571707773	/nfs/dbraw/zinc/70/77/73/571707773.db2.gz	XSECSSJCRMOHOY-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
CCN[C@H](C#N)Cn1nccc1C	70629930	571707802	/nfs/dbraw/zinc/70/78/02/571707802.db2.gz	VGBRQQJUHCNNRF-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1ccn(C[C@H](C#N)NC2CC2)n1	70629827	571707884	/nfs/dbraw/zinc/70/78/84/571707884.db2.gz	JHWWRCVPMZGOMM-JTQLQIEISA-N	0	0	190.250	0.836	10	30		ACEERN
CN[C@@H](C#N)CCn1ccc(C)n1	70629883	571707914	/nfs/dbraw/zinc/70/79/14/571707914.db2.gz	CVRRMRKCBBIEFL-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
C#CCONC1CCN(OCC)CC1	323052415	571708536	/nfs/dbraw/zinc/70/85/36/571708536.db2.gz	HRGDYNGVPALZPI-UHFFFAOYSA-N	0	0	198.266	0.557	10	30		ACEERN
CN[C@H]1NC(C(=O)CCC#N)=CS1	168390585	571708875	/nfs/dbraw/zinc/70/88/75/571708875.db2.gz	FIHFPZMKLGMLDM-QMMMGPOBSA-N	0	0	197.263	0.540	10	30		ACEERN
C[C@H](C#N)C[NH2+][C@H](C)CCC(=O)[O-]	70633576	571708930	/nfs/dbraw/zinc/70/89/30/571708930.db2.gz	IKGUBGJLGRRIFG-HTQZYQBOSA-N	0	0	184.239	0.989	10	30		ACEERN
C#CCC[NH2+][C@H](C)CCC(=O)[O-]	70633652	571708990	/nfs/dbraw/zinc/70/89/90/571708990.db2.gz	JUZPENYEXJCUOM-MRVPVSSYSA-N	0	0	169.224	0.853	10	30		ACEERN
CCOC(=O)CC[C@H]1C(=O)ON=C1C	104619246	571709529	/nfs/dbraw/zinc/70/95/29/571709529.db2.gz	ZWEPUAPGUWCLGS-SSDOTTSWSA-N	0	0	199.206	0.879	10	30		ACEERN
C[C@@H](C#N)C[NH2+][C@H](C)CCC(=O)[O-]	70633573	571709679	/nfs/dbraw/zinc/70/96/79/571709679.db2.gz	IKGUBGJLGRRIFG-JGVFFNPUSA-N	0	0	184.239	0.989	10	30		ACEERN
C[C@@H](CCC(=O)[O-])[NH2+]C[C@@H](C)C#N	70633570	571709744	/nfs/dbraw/zinc/70/97/44/571709744.db2.gz	IKGUBGJLGRRIFG-YUMQZZPRSA-N	0	0	184.239	0.989	10	30		ACEERN
C/C=C\C(=O)CCCNO	214062183	571710078	/nfs/dbraw/zinc/71/00/78/571710078.db2.gz	VUIIYYCVKMHYBW-RQOWECAXSA-N	0	0	143.186	0.891	10	30		ACEERN
C[C@@H](CCC(=O)[O-])[NH2+]CCC#N	70633229	571710319	/nfs/dbraw/zinc/71/03/19/571710319.db2.gz	MVUICHIUXKNQBB-ZETCQYMHSA-N	0	0	170.212	0.743	10	30		ACEERN
C#CCC[NH2+][C@@H](C)CCC(=O)[O-]	70633651	571710394	/nfs/dbraw/zinc/71/03/94/571710394.db2.gz	JUZPENYEXJCUOM-QMMMGPOBSA-N	0	0	169.224	0.853	10	30		ACEERN
C#CC[NH2+][C@@H](C)CCC(=O)[O-]	70633075	571710401	/nfs/dbraw/zinc/71/04/01/571710401.db2.gz	XZVXQKDLIUYNMI-ZETCQYMHSA-N	0	0	155.197	0.463	10	30		ACEERN
C[C@H](C#N)C[NH2+][C@@H](C)CCC(=O)[O-]	70633575	571710534	/nfs/dbraw/zinc/71/05/34/571710534.db2.gz	IKGUBGJLGRRIFG-SFYZADRCSA-N	0	0	184.239	0.989	10	30		ACEERN
CC(NO)=C1C(=O)CCC1=O	523308	571711553	/nfs/dbraw/zinc/71/15/53/571711553.db2.gz	SUNFJBHAGDZMPR-UHFFFAOYSA-N	0	0	155.153	0.171	10	30		ACEERN
C[C@H](CCC(=O)[O-])[NH2+]CCC#N	70633230	571710884	/nfs/dbraw/zinc/71/08/84/571710884.db2.gz	MVUICHIUXKNQBB-SSDOTTSWSA-N	0	0	170.212	0.743	10	30		ACEERN
C#CC[NH2+][C@H](C)CCC(=O)[O-]	70633076	571711001	/nfs/dbraw/zinc/71/10/01/571711001.db2.gz	XZVXQKDLIUYNMI-SSDOTTSWSA-N	0	0	155.197	0.463	10	30		ACEERN
C#CCCC(=O)NC(C)(C)[C@@H](C)O	235265825	571711260	/nfs/dbraw/zinc/71/12/60/571711260.db2.gz	YDBKFYBKLQFDKJ-MRVPVSSYSA-N	0	0	183.251	0.675	10	30		ACEERN
C[C@@H](S)C(=O)NC(C)(C)CCO	235269300	571711317	/nfs/dbraw/zinc/71/13/17/571711317.db2.gz	LDPIKOJTHMNWFW-ZCFIWIBFSA-N	0	0	191.296	0.582	10	30		ACEERN
C=CCNC(=O)[C@@H](OC)C(C)C	393334920	571711754	/nfs/dbraw/zinc/71/17/54/571711754.db2.gz	AAXSMSVYTLQZHP-QMMMGPOBSA-N	0	0	171.240	0.960	10	30		ACEERN
C[C@@H](S)C(=O)N(CCO)C1CC1	235256426	571711816	/nfs/dbraw/zinc/71/18/16/571711816.db2.gz	AISUJNHTBINWSV-ZCFIWIBFSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)N(CC#N)CC#N	235255834	571712095	/nfs/dbraw/zinc/71/20/95/571712095.db2.gz	XIEFVOWRRXNAKN-ZCFIWIBFSA-N	0	0	183.236	0.180	10	30		ACEERN
C=CCN(CCO)C(=O)[C@@H](C)S	235256619	571712486	/nfs/dbraw/zinc/71/24/86/571712486.db2.gz	PBPGFRUDLPRGQY-SSDOTTSWSA-N	0	0	189.280	0.312	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](C)[C@@H]1CO	235265209	571712487	/nfs/dbraw/zinc/71/24/87/571712487.db2.gz	KOKIRIDBZFQEKW-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
CN[C@@H](C#N)CN(CC1CC1)C1CC1	70635941	571713706	/nfs/dbraw/zinc/71/37/06/571713706.db2.gz	RMTRRIWGDYUJTD-JTQLQIEISA-N	0	0	193.294	0.972	10	30		ACEERN
C/C=C(/CC)C(=O)c1nnnn1C	687894280	571712827	/nfs/dbraw/zinc/71/28/27/571712827.db2.gz	OJDAJTZMNPNJNZ-XQRVVYSFSA-N	0	0	180.211	0.749	10	30		ACEERN
C[C@@H](S)C(=O)NCC1(CO)CC1	235272092	571713069	/nfs/dbraw/zinc/71/30/69/571713069.db2.gz	SORZAPXBDSJNMQ-ZCFIWIBFSA-N	0	0	189.280	0.193	10	30		ACEERN
C=CCNC(=O)[C@H](OC)C(C)C	393334918	571713244	/nfs/dbraw/zinc/71/32/44/571713244.db2.gz	AAXSMSVYTLQZHP-MRVPVSSYSA-N	0	0	171.240	0.960	10	30		ACEERN
CN[C@H](C#N)CN(CC1CC1)C1CC1	70635940	571713354	/nfs/dbraw/zinc/71/33/54/571713354.db2.gz	RMTRRIWGDYUJTD-SNVBAGLBSA-N	0	0	193.294	0.972	10	30		ACEERN
C/C=C(\CC)C(=O)c1nnnn1C	687894279	571713504	/nfs/dbraw/zinc/71/35/04/571713504.db2.gz	OJDAJTZMNPNJNZ-GQCTYLIASA-N	0	0	180.211	0.749	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](C)[C@H]1CO	235265093	571713693	/nfs/dbraw/zinc/71/36/93/571713693.db2.gz	KOKIRIDBZFQEKW-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
N#C[C@@H](N)CN(CC1CC1)C1CC1	70635920	571714079	/nfs/dbraw/zinc/71/40/79/571714079.db2.gz	RXHRUUTWDFCFRB-SECBINFHSA-N	0	0	179.267	0.712	10	30		ACEERN
N#CCc1cnc2oc(=O)[nH]c2c1	214091826	571714167	/nfs/dbraw/zinc/71/41/67/571714167.db2.gz	SEEIKVVWMHLRKR-UHFFFAOYSA-N	0	0	175.147	0.582	10	30		ACEERN
N#C[C@H](N)CN(CC1CC1)C1CC1	70635922	571714322	/nfs/dbraw/zinc/71/43/22/571714322.db2.gz	RXHRUUTWDFCFRB-VIFPVBQESA-N	0	0	179.267	0.712	10	30		ACEERN
CC(C)[C@H](C#N)[C@@H]1CCS1(=O)=O	214100835	571714419	/nfs/dbraw/zinc/71/44/19/571714419.db2.gz	PHVNKYQGNBJUQC-YUMQZZPRSA-N	0	0	187.264	0.969	10	30		ACEERN
C[C@H](C#N)[C@H]1CCCS(=O)(=O)C1	214101298	571714618	/nfs/dbraw/zinc/71/46/18/571714618.db2.gz	XDEAJAVUNVVZHG-SFYZADRCSA-N	0	0	187.264	0.971	10	30		ACEERN
C[C@H](C#N)C1CCS(=O)(=O)CC1	214101060	571714942	/nfs/dbraw/zinc/71/49/42/571714942.db2.gz	ZQNJLNAGVGTTDR-SSDOTTSWSA-N	0	0	187.264	0.971	10	30		ACEERN
CC(C)[C@@H](C#N)[C@@H]1CCS1(=O)=O	214100776	571715333	/nfs/dbraw/zinc/71/53/33/571715333.db2.gz	PHVNKYQGNBJUQC-SFYZADRCSA-N	0	0	187.264	0.969	10	30		ACEERN
CC(C)[C@H](C#N)C1CS(=O)(=O)C1	214101677	571715376	/nfs/dbraw/zinc/71/53/76/571715376.db2.gz	ZVNFJKXBLFXLHS-QMMMGPOBSA-N	0	0	187.264	0.827	10	30		ACEERN
CC(C)[C@H](C#N)[C@H]1CCS1(=O)=O	214100940	571715386	/nfs/dbraw/zinc/71/53/86/571715386.db2.gz	PHVNKYQGNBJUQC-JGVFFNPUSA-N	0	0	187.264	0.969	10	30		ACEERN
CC(C)[C@@H](C#N)C1CS(=O)(=O)C1	214101616	571715393	/nfs/dbraw/zinc/71/53/93/571715393.db2.gz	ZVNFJKXBLFXLHS-MRVPVSSYSA-N	0	0	187.264	0.827	10	30		ACEERN
C[C@@H](C#N)[C@@H]1CCCS(=O)(=O)C1	214101140	571715481	/nfs/dbraw/zinc/71/54/81/571715481.db2.gz	XDEAJAVUNVVZHG-JGVFFNPUSA-N	0	0	187.264	0.971	10	30		ACEERN
C[C@@H](S)C(=O)NCCn1ccnc1	235277555	571715505	/nfs/dbraw/zinc/71/55/05/571715505.db2.gz	AXDJEOWMSSPSHS-SSDOTTSWSA-N	0	0	199.279	0.318	10	30		ACEERN
CC[C@@H](C#N)[C@H]1CCS(=O)(=O)C1	214101483	571715753	/nfs/dbraw/zinc/71/57/53/571715753.db2.gz	VGNRXVQBACHOFT-YUMQZZPRSA-N	0	0	187.264	0.971	10	30		ACEERN
CC[C@H](C#N)[C@@H]1CCS(=O)(=O)C1	214101433	571715779	/nfs/dbraw/zinc/71/57/79/571715779.db2.gz	VGNRXVQBACHOFT-HTQZYQBOSA-N	0	0	187.264	0.971	10	30		ACEERN
N#CCc1cnc(=O)[nH]c1C1CC1	214101024	571715832	/nfs/dbraw/zinc/71/58/32/571715832.db2.gz	LYAIXCVPANVRHW-UHFFFAOYSA-N	0	0	175.191	0.713	10	30		ACEERN
C#CCNC(=O)C1CCCC1	95912986	571715835	/nfs/dbraw/zinc/71/58/35/571715835.db2.gz	XJVDKHWMBOFAFA-QMMMGPOBSA-N	0	0	150.201	0.740	10	30		ACEERN
C/C=C/C#CC#CCCO	14614408	571715837	/nfs/dbraw/zinc/71/58/37/571715837.db2.gz	BPNAUFVEGQLPFM-NSCUHMNNSA-N	0	0	134.178	0.952	10	30	endogenous,in-man	ACEERN
C[C@@H](C#N)C1CCS(=O)(=O)CC1	214101012	571715905	/nfs/dbraw/zinc/71/59/05/571715905.db2.gz	ZQNJLNAGVGTTDR-ZETCQYMHSA-N	0	0	187.264	0.971	10	30		ACEERN
C[C@@H](O)[C@@H](C)SCC/C(N)=N/O	235276584	571716269	/nfs/dbraw/zinc/71/62/69/571716269.db2.gz	KFDJOXKIVPDFNQ-PHDIDXHHSA-N	0	0	192.284	0.625	10	30		ACEERN
C[C@@H](S)C(=O)NCCn1cccn1	235277513	571716310	/nfs/dbraw/zinc/71/63/10/571716310.db2.gz	XDIOCRXRJBJFIU-SSDOTTSWSA-N	0	0	199.279	0.318	10	30		ACEERN
C#CC#CC#CCCO	14616834	571716314	/nfs/dbraw/zinc/71/63/14/571716314.db2.gz	UKLDABCYBVVGHL-UHFFFAOYSA-N	0	0	118.135	0.009	10	30	endogenous,in-man	ACEERN
C#CC#CC=C=CCO	14616363	571716409	/nfs/dbraw/zinc/71/64/09/571716409.db2.gz	MFQBYQJLDHIYCH-UHFFFAOYSA-N	0	0	118.135	0.327	10	30	endogenous,in-man	ACEERN
C=CC#CC#CCCO	14616854	571716411	/nfs/dbraw/zinc/71/64/11/571716411.db2.gz	AGWFAJXETXIOEE-UHFFFAOYSA-N	0	0	120.151	0.562	10	30	endogenous,in-man	ACEERN
CC#CC#CC#CCO	14616833	571716417	/nfs/dbraw/zinc/71/64/17/571716417.db2.gz	CDDRQTICNABTAT-UHFFFAOYSA-N	0	0	118.135	0.009	10	30	endogenous,in-man	ACEERN
C[C@@H](CCO)CNC(=O)[C@@H](C)S	235277710	571717321	/nfs/dbraw/zinc/71/73/21/571717321.db2.gz	MUQIRYHRPXNMMG-NKWVEPMBSA-N	0	0	191.296	0.439	10	30		ACEERN
C[C@H](C#N)[C@H]1CCN1S(C)(=O)=O	214109553	571717578	/nfs/dbraw/zinc/71/75/78/571717578.db2.gz	MOHAUBCMGMQHNH-RNFRBKRXSA-N	0	0	188.252	0.180	10	30		ACEERN
C=C(C[NH2+]C[C@H]1C[C@H]1C)C(=O)[O-]	235275015	571717807	/nfs/dbraw/zinc/71/78/07/571717807.db2.gz	YXDUNFZDISEOHV-HTRCEHHLSA-N	0	0	169.224	0.873	10	30		ACEERN
C[C@H](CCO)CNC(=O)[C@@H](C)S	235279490	571718143	/nfs/dbraw/zinc/71/81/43/571718143.db2.gz	MUQIRYHRPXNMMG-RNFRBKRXSA-N	0	0	191.296	0.439	10	30		ACEERN
C#CC(=O)N(CCCO)C(C)C	38098650	571718159	/nfs/dbraw/zinc/71/81/59/571718159.db2.gz	NVQGQZPWUBSETK-UHFFFAOYSA-N	0	0	169.224	0.239	10	30		ACEERN
C[C@@H](C#N)C1CN(S(C)(=O)=O)C1	214109623	571718442	/nfs/dbraw/zinc/71/84/42/571718442.db2.gz	JWZLXDVAHURRPM-LURJTMIESA-N	0	0	188.252	0.037	10	30		ACEERN
C[C@H](C#N)C1CN(S(C)(=O)=O)C1	214109679	571718877	/nfs/dbraw/zinc/71/88/77/571718877.db2.gz	JWZLXDVAHURRPM-ZCFIWIBFSA-N	0	0	188.252	0.037	10	30		ACEERN
C#C[C@](C)(O)c1nc(CO)cs1	116669748	571720500	/nfs/dbraw/zinc/72/05/00/571720500.db2.gz	DAIKYVCWSVIJTM-QMMMGPOBSA-N	0	0	183.232	0.476	10	30		ACEERN
CC(=O)O[C@@H](C)C#CC=O	116670902	571719972	/nfs/dbraw/zinc/71/99/72/571719972.db2.gz	QPTATEOZVQDBGM-LURJTMIESA-N	0	0	140.138	0.140	10	30		ACEERN
O=C[C@@H]1CC=CCO1	116676340	571720041	/nfs/dbraw/zinc/72/00/41/571720041.db2.gz	QMIVBHWHNPZXND-LURJTMIESA-N	0	0	112.128	0.530	10	30		ACEERN
C=CCC[S@](C)=O	77952775	571720540	/nfs/dbraw/zinc/72/05/40/571720540.db2.gz	KZUNLLRYTCCEQB-SSDOTTSWSA-N	0	0	118.201	0.941	10	30		ACEERN
O=C[C@H]1CC=CCO1	116676342	571720680	/nfs/dbraw/zinc/72/06/80/571720680.db2.gz	QMIVBHWHNPZXND-ZCFIWIBFSA-N	0	0	112.128	0.530	10	30		ACEERN
CN1CCCn2nc(CC#N)cc21	214135240	571720706	/nfs/dbraw/zinc/72/07/06/571720706.db2.gz	YEOFFWJMDUZMJW-UHFFFAOYSA-N	0	0	176.223	0.789	10	30		ACEERN
C#C[C@@](C)(O)c1nc(CO)cs1	116669745	571721041	/nfs/dbraw/zinc/72/10/41/571721041.db2.gz	DAIKYVCWSVIJTM-MRVPVSSYSA-N	0	0	183.232	0.476	10	30		ACEERN
N#CCC(=O)NC[C@]12COC[C@H]1C2	689317866	571721155	/nfs/dbraw/zinc/72/11/55/571721155.db2.gz	UKXFXOOXOFXIEJ-VXNVDRBHSA-N	0	0	180.207	0.053	10	30		ACEERN
C=CCC[S@@](C)=O	77952774	571721311	/nfs/dbraw/zinc/72/13/11/571721311.db2.gz	KZUNLLRYTCCEQB-ZETCQYMHSA-N	0	0	118.201	0.941	10	30		ACEERN
COC(=O)c1ccc(C#N)n1O	165387253	571721340	/nfs/dbraw/zinc/72/13/40/571721340.db2.gz	HZLQRFYJXASLKK-UHFFFAOYSA-N	0	0	166.136	0.384	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H](C#N)OCCO)O1	235282513	571721501	/nfs/dbraw/zinc/72/15/01/571721501.db2.gz	TVEYEWGYBMEJDV-HRDYMLBCSA-N	0	0	185.223	0.455	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H](C#N)OCCCO)O1	235283967	571723190	/nfs/dbraw/zinc/72/31/90/571723190.db2.gz	CRQJOSIBGGZYCP-OPRDCNLKSA-N	0	0	199.250	0.845	10	30		ACEERN
O=CC1(CO[C@H]2CCOC2)CC1	317199997	571721734	/nfs/dbraw/zinc/72/17/34/571721734.db2.gz	JHZJTQAUCAGSDA-QMMMGPOBSA-N	0	0	170.208	0.771	10	30		ACEERN
COC(=O)CCn1cccc1C#N	160426536	571721782	/nfs/dbraw/zinc/72/17/82/571721782.db2.gz	CMEPOEIRYHMHIU-UHFFFAOYSA-N	0	0	178.191	0.923	10	30		ACEERN
CC[C@H](CO)NC(=O)CCCS	393392517	571721823	/nfs/dbraw/zinc/72/18/23/571721823.db2.gz	DSHQXRGHXCZAJJ-SSDOTTSWSA-N	0	0	191.296	0.584	10	30		ACEERN
C=C(C[NH2+][C@H]1CCO[C@H](C)C1)C(=O)[O-]	235282462	571722074	/nfs/dbraw/zinc/72/20/74/571722074.db2.gz	MNJWLUTXYJPRMW-BDAKNGLRSA-N	0	0	199.250	0.784	10	30		ACEERN
CC(C)c1[nH]c(=O)ncc1CC#N	214149462	571722517	/nfs/dbraw/zinc/72/25/17/571722517.db2.gz	STKFZAGQGACOOA-UHFFFAOYSA-N	0	0	177.207	0.959	10	30		ACEERN
CCc1nc(C)c(CC#N)c(=O)[nH]1	214149888	571722793	/nfs/dbraw/zinc/72/27/93/571722793.db2.gz	VLQTXQVSRXHCIX-UHFFFAOYSA-N	0	0	177.207	0.707	10	30		ACEERN
N#CCC(=O)NC[C@@]12COC[C@@H]1C2	689317838	571722748	/nfs/dbraw/zinc/72/27/48/571722748.db2.gz	UKXFXOOXOFXIEJ-CBAPKCEASA-N	0	0	180.207	0.053	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H](C#N)OCCO)O1	235284003	571722763	/nfs/dbraw/zinc/72/27/63/571722763.db2.gz	TVEYEWGYBMEJDV-IWSPIJDZSA-N	0	0	185.223	0.455	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C#N)OCCCO	235286643	571722890	/nfs/dbraw/zinc/72/28/90/571722890.db2.gz	ZUKNUQSPGSKERB-IUCAKERBSA-N	0	0	185.223	0.457	10	30		ACEERN
CC(C)c1nc[nH]c(=O)c1CC#N	214149375	571722910	/nfs/dbraw/zinc/72/29/10/571722910.db2.gz	XXGUTFQMBWCSFN-UHFFFAOYSA-N	0	0	177.207	0.959	10	30		ACEERN
COC(=O)c1cnnc(CC#N)c1	214142876	571723002	/nfs/dbraw/zinc/72/30/02/571723002.db2.gz	KTBNJJMGIRYFLZ-UHFFFAOYSA-N	0	0	177.163	0.329	10	30		ACEERN
C[C@@H]1OCC[C@]1(C#N)OCCCO	235287645	571723009	/nfs/dbraw/zinc/72/30/09/571723009.db2.gz	ZUKNUQSPGSKERB-DTWKUNHWSA-N	0	0	185.223	0.457	10	30		ACEERN
C[C@@H](CCCO)NC(=O)[C@@H](C)S	235285152	571723145	/nfs/dbraw/zinc/72/31/45/571723145.db2.gz	ROKUJTLIUXPHNO-NKWVEPMBSA-N	0	0	191.296	0.582	10	30		ACEERN
CCn1nnc(C2(C#N)CCC2)n1	214151490	571723205	/nfs/dbraw/zinc/72/32/05/571723205.db2.gz	AGEWLEIMKZMLAZ-UHFFFAOYSA-N	0	0	177.211	0.638	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H](C#N)OCCCO)O1	235282465	571723294	/nfs/dbraw/zinc/72/32/94/571723294.db2.gz	CRQJOSIBGGZYCP-KXUCPTDWSA-N	0	0	199.250	0.845	10	30		ACEERN
CC(C)c1ncc(CC#N)c(=O)[nH]1	214150051	571723506	/nfs/dbraw/zinc/72/35/06/571723506.db2.gz	OWITZXAMOTUQAM-UHFFFAOYSA-N	0	0	177.207	0.959	10	30		ACEERN
CCc1nnn(C)c1C#N	19053220	571724112	/nfs/dbraw/zinc/72/41/12/571724112.db2.gz	YKLNYHOHLUJAQS-UHFFFAOYSA-N	0	0	136.158	0.249	10	30		ACEERN
CC[C@@H](COC)N1C[C@H](C#N)CC1=O	70659293	571724566	/nfs/dbraw/zinc/72/45/66/571724566.db2.gz	UDVICQYWVKHCFZ-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
Cn1cnc(C=O)c1C#N	19053570	571724837	/nfs/dbraw/zinc/72/48/37/571724837.db2.gz	FCCVIMNYSPROTI-UHFFFAOYSA-N	0	0	135.126	0.104	10	30		ACEERN
C#C[C@@](C)(C=O)CC(=O)N(C)C	34773790	571724838	/nfs/dbraw/zinc/72/48/38/571724838.db2.gz	FRHJRKRSTJKKML-SECBINFHSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@@](C)(CC=O)CC(=O)N(C)C	34773788	571724991	/nfs/dbraw/zinc/72/49/91/571724991.db2.gz	ZNGFPNRCROTVLW-JTQLQIEISA-N	0	0	181.235	0.693	10	30		ACEERN
CCOC(=O)C#Cc1cccn1C	214159681	571724999	/nfs/dbraw/zinc/72/49/99/571724999.db2.gz	WXZSPTJGSONSRQ-UHFFFAOYSA-N	0	0	177.203	0.940	10	30		ACEERN
CC[C@](C#N)(COC)N1CCOCC1	70657442	571725061	/nfs/dbraw/zinc/72/50/61/571725061.db2.gz	LPLZBKIJMQVBQB-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
CC(=O)O[C@H](C)C#CC=O	116670916	571725163	/nfs/dbraw/zinc/72/51/63/571725163.db2.gz	QPTATEOZVQDBGM-ZCFIWIBFSA-N	0	0	140.138	0.140	10	30		ACEERN
CN(C/C(N)=N/O)[C@H]1CCSC1	37175014	571725179	/nfs/dbraw/zinc/72/51/79/571725179.db2.gz	LIPRBBZLIBKMTL-LURJTMIESA-N	0	0	189.284	0.170	10	30		ACEERN
CN(C/C(N)=N/O)[C@@H]1CCSC1	37175013	571725418	/nfs/dbraw/zinc/72/54/18/571725418.db2.gz	LIPRBBZLIBKMTL-ZCFIWIBFSA-N	0	0	189.284	0.170	10	30		ACEERN
CC[C@@H](C#N)n1cnc(CO)c1	233829105	571726136	/nfs/dbraw/zinc/72/61/36/571726136.db2.gz	WFPHDPAUYYGWQD-QMMMGPOBSA-N	0	0	165.196	0.850	10	30		ACEERN
CC[C@@H](COC)N1C[C@@H](C#N)CC1=O	70659295	571725643	/nfs/dbraw/zinc/72/56/43/571725643.db2.gz	UDVICQYWVKHCFZ-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@](C#N)(COC)N1CCOCC1	70657443	571725645	/nfs/dbraw/zinc/72/56/45/571725645.db2.gz	LPLZBKIJMQVBQB-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
C#C[C@](C)(CC=O)CC(=O)N(C)C	34773786	571725652	/nfs/dbraw/zinc/72/56/52/571725652.db2.gz	ZNGFPNRCROTVLW-SNVBAGLBSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@@H](CO)[C@H](O)C(C)(C)S	138789819	571725726	/nfs/dbraw/zinc/72/57/26/571725726.db2.gz	WAJRIZSWHJGHRR-WDSKDSINSA-N	0	0	164.270	0.684	10	30		ACEERN
C#CC[NH2+][C@](CC)(COC)C(=O)[O-]	70657096	571725734	/nfs/dbraw/zinc/72/57/34/571725734.db2.gz	SDSKVPWEHRLKHQ-SECBINFHSA-N	0	0	185.223	0.089	10	30		ACEERN
C=CC[NH2+][C@@](CC)(COC)C(=O)[O-]	70657091	571725780	/nfs/dbraw/zinc/72/57/80/571725780.db2.gz	WBFYDTGVEFADRR-VIFPVBQESA-N	0	0	187.239	0.642	10	30		ACEERN
CC[C@H](COC)N1C[C@H](C#N)CC1=O	70659294	571726061	/nfs/dbraw/zinc/72/60/61/571726061.db2.gz	UDVICQYWVKHCFZ-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H](COC)N1C[C@@H](C#N)CC1=O	70659296	571726181	/nfs/dbraw/zinc/72/61/81/571726181.db2.gz	UDVICQYWVKHCFZ-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CC[NH2+][C@](CC)(COC)C(=O)[O-]	70657090	571726277	/nfs/dbraw/zinc/72/62/77/571726277.db2.gz	WBFYDTGVEFADRR-SECBINFHSA-N	0	0	187.239	0.642	10	30		ACEERN
C#CC[NH2+][C@@](CC)(COC)C(=O)[O-]	70657097	571726376	/nfs/dbraw/zinc/72/63/76/571726376.db2.gz	SDSKVPWEHRLKHQ-VIFPVBQESA-N	0	0	185.223	0.089	10	30		ACEERN
C#Cc1cccnc1CO	116750182	571726479	/nfs/dbraw/zinc/72/64/79/571726479.db2.gz	OGAWTDZHZYSCCZ-UHFFFAOYSA-N	0	0	133.150	0.555	10	30		ACEERN
CCCC(=O)N1CCC[C@@H]1/C(N)=N/O	70661537	571726773	/nfs/dbraw/zinc/72/67/73/571726773.db2.gz	CXOJPOAWPRXPLK-SSDOTTSWSA-N	0	0	199.254	0.524	10	30		ACEERN
C=CCNC(=O)CN1CCC[C@H]1C#N	70662448	571726801	/nfs/dbraw/zinc/72/68/01/571726801.db2.gz	VZVKRSVJVANWRI-VIFPVBQESA-N	0	0	193.250	0.277	10	30		ACEERN
COCCOCCN1CCC[C@H]1C#N	70662438	571727110	/nfs/dbraw/zinc/72/71/10/571727110.db2.gz	MYEHCBPGVYOARS-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
CCOCCC(=O)N1CCC[C@H]1C#N	70662171	571726867	/nfs/dbraw/zinc/72/68/67/571726867.db2.gz	WUOMAFROXYHTAV-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCOCC(=O)N1CCCC[C@H]1C#N	70662568	571726956	/nfs/dbraw/zinc/72/69/56/571726956.db2.gz	VQQLNYKMKIATSF-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
COCCC(=O)N1CCCC[C@@H]1C#N	70662577	571727031	/nfs/dbraw/zinc/72/70/31/571727031.db2.gz	LEBOOUMLLYWYDW-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COC(=O)CCN1CCC[C@H]1C#N	70662470	571727050	/nfs/dbraw/zinc/72/70/50/571727050.db2.gz	PPSJCWJBYAHRDI-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
COCCC(=O)N1CCCC[C@H]1C#N	70662578	571727345	/nfs/dbraw/zinc/72/73/45/571727345.db2.gz	LEBOOUMLLYWYDW-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCOC(=O)CN1CCCC[C@H]1C#N	70662684	571727380	/nfs/dbraw/zinc/72/73/80/571727380.db2.gz	GXQBXDPKVYURGY-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
COCCOCCN1CCC[C@@H]1C#N	70662437	571727395	/nfs/dbraw/zinc/72/73/95/571727395.db2.gz	MYEHCBPGVYOARS-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
CCOC(=O)[C@@H](C)N1CCC[C@@H]1C#N	70662443	571727415	/nfs/dbraw/zinc/72/74/15/571727415.db2.gz	QLKVPJYJGNQTHM-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
N#CCc1nc2n(n1)CCCCO2	214178703	571727420	/nfs/dbraw/zinc/72/74/20/571727420.db2.gz	WAQLMSSALMMCEF-UHFFFAOYSA-N	0	0	178.195	0.517	10	30		ACEERN
CCN(C)C(=O)CN1CCC[C@@H]1C#N	70662332	571727518	/nfs/dbraw/zinc/72/75/18/571727518.db2.gz	JHPVLJOASHNHGK-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CCOCC(=O)N1CCCC[C@@H]1C#N	70662567	571727681	/nfs/dbraw/zinc/72/76/81/571727681.db2.gz	VQQLNYKMKIATSF-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COC[C@@H](O)CN1CCCC[C@@H]1C#N	70662634	571727751	/nfs/dbraw/zinc/72/77/51/571727751.db2.gz	GTTHYNZCRAXPIP-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
CCOC(=O)[C@H](C)N1CCC[C@@H]1C#N	70662444	571727770	/nfs/dbraw/zinc/72/77/70/571727770.db2.gz	QLKVPJYJGNQTHM-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
C=CCNC(=O)CN1CCC[C@@H]1C#N	70662447	571727800	/nfs/dbraw/zinc/72/78/00/571727800.db2.gz	VZVKRSVJVANWRI-SECBINFHSA-N	0	0	193.250	0.277	10	30		ACEERN
N#C[C@H]1CCCCN1CCOCCO	70662740	571727825	/nfs/dbraw/zinc/72/78/25/571727825.db2.gz	YXTRWJVOZQZKDW-SNVBAGLBSA-N	0	0	198.266	0.373	10	30		ACEERN
CCOCCC(=O)N1CCC[C@@H]1C#N	70662170	571727837	/nfs/dbraw/zinc/72/78/37/571727837.db2.gz	WUOMAFROXYHTAV-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
CCOCC(=O)N1CCC[C@@H]1C#N	70662196	571727864	/nfs/dbraw/zinc/72/78/64/571727864.db2.gz	UMRSQUBPPPHHJC-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
COCCC(=O)N1CCC[C@H]1C#N	70662185	571727900	/nfs/dbraw/zinc/72/79/00/571727900.db2.gz	IIAYZKKCAODSCK-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CCOCC(=O)N1CCC[C@H]1C#N	70662197	571727923	/nfs/dbraw/zinc/72/79/23/571727923.db2.gz	UMRSQUBPPPHHJC-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CC(C)OC(=O)CN1CCC[C@@H]1C#N	70662314	571727964	/nfs/dbraw/zinc/72/79/64/571727964.db2.gz	PZBACIZFQINIJL-SECBINFHSA-N	0	0	196.250	0.926	10	30		ACEERN
CCCNC(=O)CN1CCC[C@H]1C#N	70662422	571728103	/nfs/dbraw/zinc/72/81/03/571728103.db2.gz	BYRWMATVVLCYKM-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CCOC(=O)CN1CCCC[C@@H]1C#N	70662683	571728119	/nfs/dbraw/zinc/72/81/19/571728119.db2.gz	GXQBXDPKVYURGY-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
N#C[C@@H]1CCCCN1CCOCCO	70662739	571728130	/nfs/dbraw/zinc/72/81/30/571728130.db2.gz	YXTRWJVOZQZKDW-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
CCCC(=O)N1CCC[C@H]1/C(N)=N/O	70661538	571728133	/nfs/dbraw/zinc/72/81/33/571728133.db2.gz	CXOJPOAWPRXPLK-ZETCQYMHSA-N	0	0	199.254	0.524	10	30		ACEERN
CCOC[C@@H](O)CC1(C=O)CC1	317202036	571728164	/nfs/dbraw/zinc/72/81/64/571728164.db2.gz	JQYKSIGKPMOAEN-QMMMGPOBSA-N	0	0	172.224	0.753	10	30		ACEERN
CCCNC(=O)CN1CCC[C@@H]1C#N	70662421	571728225	/nfs/dbraw/zinc/72/82/25/571728225.db2.gz	BYRWMATVVLCYKM-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
COC(=O)CCCN1CCC[C@H]1C#N	70662452	571728369	/nfs/dbraw/zinc/72/83/69/571728369.db2.gz	HVCJZGLSJDGROJ-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCOC[C@H](O)CC1(C=O)CC1	317202033	571728453	/nfs/dbraw/zinc/72/84/53/571728453.db2.gz	JQYKSIGKPMOAEN-MRVPVSSYSA-N	0	0	172.224	0.753	10	30		ACEERN
N#C[C@H]1NCc2cncnc21	24321977	571729064	/nfs/dbraw/zinc/72/90/64/571729064.db2.gz	QTPOFXRSFSBFFJ-ZCFIWIBFSA-N	0	0	146.153	0.144	10	30		ACEERN
N#C[C@@H]1NCc2cnccc21	24321770	571729328	/nfs/dbraw/zinc/72/93/28/571729328.db2.gz	MMOKVRIPQGQHDV-QMMMGPOBSA-N	0	0	145.165	0.749	10	30		ACEERN
C=CCNC(=O)Cn1ccc(C)n1	70688009	571729342	/nfs/dbraw/zinc/72/93/42/571729342.db2.gz	YWHPVDCZULEFEX-UHFFFAOYSA-N	0	0	179.223	0.494	10	30		ACEERN
COC(=O)Cn1cc(CC#N)cn1	214198171	571729700	/nfs/dbraw/zinc/72/97/00/571729700.db2.gz	WENPOXQSZMSBDR-UHFFFAOYSA-N	0	0	179.179	0.122	10	30		ACEERN
COc1ncc(OC)c(CC#N)n1	214198408	571729756	/nfs/dbraw/zinc/72/97/56/571729756.db2.gz	AKQUUIJJAWAGPZ-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@H](S)CC	393407106	571729976	/nfs/dbraw/zinc/72/99/76/571729976.db2.gz	UBLMXKBVDVEPGJ-NKWVEPMBSA-N	0	0	191.296	0.582	10	30		ACEERN
COc1cc(CC#N)c(OC)nn1	214198325	571730087	/nfs/dbraw/zinc/73/00/87/571730087.db2.gz	DNCLRSCPTAMINY-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
N#CCNCCCOC(F)F	398154606	571730212	/nfs/dbraw/zinc/73/02/12/571730212.db2.gz	GGNZIQQPPREATN-UHFFFAOYSA-N	0	0	164.155	0.729	10	30		ACEERN
C#CCC[C@H](O)[C@@](C)(O)CC	234133239	571730242	/nfs/dbraw/zinc/73/02/42/571730242.db2.gz	UNXXWOHZUJIONB-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
C=CCNC(=O)OC[C@H]1O[C@H]1C=C	214182746	571730423	/nfs/dbraw/zinc/73/04/23/571730423.db2.gz	KEOGNQXUVMEQJJ-JGVFFNPUSA-N	0	0	183.207	0.852	10	30		ACEERN
N#C[C@@H](CNCCO)c1ccccc1	70836232	571730472	/nfs/dbraw/zinc/73/04/72/571730472.db2.gz	IRSXPOGYMLQCNJ-NSHDSACASA-N	0	0	190.246	0.876	10	30		ACEERN
C#CC[C@H](O)[C@@](C)(O)CC	234133112	571730497	/nfs/dbraw/zinc/73/04/97/571730497.db2.gz	ORUVFAAGGDITQA-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
CC[C@H](S)C(=O)N[C@H](CC)CO	393407109	571730589	/nfs/dbraw/zinc/73/05/89/571730589.db2.gz	UBLMXKBVDVEPGJ-RQJHMYQMSA-N	0	0	191.296	0.582	10	30		ACEERN
CC[C@H](CO)NC(=O)[C@H](S)CC	393407107	571730607	/nfs/dbraw/zinc/73/06/07/571730607.db2.gz	UBLMXKBVDVEPGJ-RNFRBKRXSA-N	0	0	191.296	0.582	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@@H](S)CC	393407104	571730610	/nfs/dbraw/zinc/73/06/10/571730610.db2.gz	UBLMXKBVDVEPGJ-BQBZGAKWSA-N	0	0	191.296	0.582	10	30		ACEERN
Cc1ccn(CC(=O)NCCC#N)n1	70688055	571730639	/nfs/dbraw/zinc/73/06/39/571730639.db2.gz	YTNCCDBBWYBCEI-UHFFFAOYSA-N	0	0	192.222	0.221	10	30		ACEERN
N#Cc1[nH]nc2c1CCN2	24371499	571730682	/nfs/dbraw/zinc/73/06/82/571730682.db2.gz	FZVRCOYLEJAMPN-UHFFFAOYSA-N	0	0	134.142	0.249	10	30		ACEERN
C=CC[C@H](O)C[C@@H](O)CC(C)(C)O	214185951	571730692	/nfs/dbraw/zinc/73/06/92/571730692.db2.gz	JPRXJQDTZFLYKF-DTWKUNHWSA-N	0	0	188.267	0.835	10	30		ACEERN
Cc1ccn(CCC/C(N)=N/O)n1	70685450	571730700	/nfs/dbraw/zinc/73/07/00/571730700.db2.gz	HVPHLJJXPZWUOV-UHFFFAOYSA-N	0	0	182.227	0.718	10	30		ACEERN
N#Cc1onc2c1CCN2	24407482	571730810	/nfs/dbraw/zinc/73/08/10/571730810.db2.gz	DJUKLSAGUCCHFF-UHFFFAOYSA-N	0	0	135.126	0.514	10	30		ACEERN
C=CCNC(=O)OC[C@@H]1O[C@@H]1C=C	214182863	571730865	/nfs/dbraw/zinc/73/08/65/571730865.db2.gz	KEOGNQXUVMEQJJ-SFYZADRCSA-N	0	0	183.207	0.852	10	30		ACEERN
Cc1ccnn1CCC/C(N)=N/O	70685465	571731028	/nfs/dbraw/zinc/73/10/28/571731028.db2.gz	CPCDTVAOWFQQAG-UHFFFAOYSA-N	0	0	182.227	0.718	10	30		ACEERN
COc1cnc(CC#N)nc1OC	214198565	571731187	/nfs/dbraw/zinc/73/11/87/571731187.db2.gz	FJPXORRJFNRWCQ-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
N#C[C@H](CNCCO)c1ccccc1	70836227	571731269	/nfs/dbraw/zinc/73/12/69/571731269.db2.gz	IRSXPOGYMLQCNJ-LLVKDONJSA-N	0	0	190.246	0.876	10	30		ACEERN
N#C[C@H]1CCc2cnnn21	24309281	571731514	/nfs/dbraw/zinc/73/15/14/571731514.db2.gz	NQGDKSKPVFPEOP-RXMQYKEDSA-N	0	0	134.142	0.289	10	30		ACEERN
COCCN(CCC#N)C[C@@H]1CO1	70843135	571732006	/nfs/dbraw/zinc/73/20/06/571732006.db2.gz	UXNHSEIWUADYJU-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
COC1=CC(=C=NO)C=CC1=O	725420610	571732024	/nfs/dbraw/zinc/73/20/24/571732024.db2.gz	NZAIZPNGUWMKSY-UHFFFAOYSA-N	0	0	165.148	0.641	10	30		ACEERN
COCCN(CC=O)CCC#N	70844933	571732073	/nfs/dbraw/zinc/73/20/73/571732073.db2.gz	JFSWCYHJJMMTQO-UHFFFAOYSA-N	0	0	170.212	0.047	10	30		ACEERN
COCCN(CCC#N)[C@H](C)C(C)=O	70844835	571732177	/nfs/dbraw/zinc/73/21/77/571732177.db2.gz	KJABAEHUHQTZJK-SECBINFHSA-N	0	0	198.266	0.826	10	30		ACEERN
COCCN(CCC#N)C(N)=S	70845638	571732404	/nfs/dbraw/zinc/73/24/04/571732404.db2.gz	HWLSLEKZRXQBBG-UHFFFAOYSA-N	0	0	187.268	0.092	10	30		ACEERN
COCCN(CCC#N)C[C@H]1CO1	70843140	571732613	/nfs/dbraw/zinc/73/26/13/571732613.db2.gz	UXNHSEIWUADYJU-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
Cc1nnc2sc(CC#N)nn12	214208123	571732659	/nfs/dbraw/zinc/73/26/59/571732659.db2.gz	MFFPQFAEVLGHEN-UHFFFAOYSA-N	0	0	179.208	0.560	10	30		ACEERN
CCCn1nnc(C(C)(C)C#N)n1	214213435	571732739	/nfs/dbraw/zinc/73/27/39/571732739.db2.gz	IWTYOYLJMGOCNE-UHFFFAOYSA-N	0	0	179.227	0.884	10	30		ACEERN
CC[C@@H](S)C(=O)NCCCOC	393404254	571732807	/nfs/dbraw/zinc/73/28/07/571732807.db2.gz	YLGUQSZJPJOIRB-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
CC[C@@H](C#N)NCc1nccn1C	70853142	571732918	/nfs/dbraw/zinc/73/29/18/571732918.db2.gz	JLOPGBMUQBWNMI-QMMMGPOBSA-N	0	0	178.239	0.812	10	30		ACEERN
COCCN(CCC#N)[C@@H](C)C#N	70843531	571733049	/nfs/dbraw/zinc/73/30/49/571733049.db2.gz	BQJRLLKXTDSPDN-VIFPVBQESA-N	0	0	181.239	0.761	10	30		ACEERN
N#C[C@H]1NCc2c[nH]nc21	24383498	571733704	/nfs/dbraw/zinc/73/37/04/571733704.db2.gz	DRKFFSCIAOCUOZ-RXMQYKEDSA-N	0	0	134.142	0.078	10	30		ACEERN
COCCN(CCC#N)CCC=O	70844926	571733239	/nfs/dbraw/zinc/73/32/39/571733239.db2.gz	YTRMNAUDVDIVNM-UHFFFAOYSA-N	0	0	184.239	0.437	10	30		ACEERN
O=CC1[C@H]2COCOC[C@H]12	24461516	571733657	/nfs/dbraw/zinc/73/36/57/571733657.db2.gz	QWZHDVBBMYILEY-RNFRBKRXSA-N	0	0	142.154	0.052	10	30		ACEERN
CCC(=O)CN(CCC#N)CCOC	70844919	571733669	/nfs/dbraw/zinc/73/36/69/571733669.db2.gz	UPPUMYXYJRLLOQ-UHFFFAOYSA-N	0	0	198.266	0.828	10	30		ACEERN
CC(C)Cn1nnc(CCC#N)n1	214213650	571733737	/nfs/dbraw/zinc/73/37/37/571733737.db2.gz	WPZKSHXYHKPPLC-UHFFFAOYSA-N	0	0	179.227	0.785	10	30		ACEERN
N#C[C@H]1NCc2cnoc21	24411312	571733793	/nfs/dbraw/zinc/73/37/93/571733793.db2.gz	NDMBPSLMIJEAFS-RXMQYKEDSA-N	0	0	135.126	0.342	10	30		ACEERN
C#CCN(CCC#N)CCOC	70845169	571733807	/nfs/dbraw/zinc/73/38/07/571733807.db2.gz	DQGBBVUMRXANJV-UHFFFAOYSA-N	0	0	166.224	0.482	10	30		ACEERN
CCCOC(=O)[C@@H](N)C(C)(C)S	214205037	571733810	/nfs/dbraw/zinc/73/38/10/571733810.db2.gz	RRNMSEXDHZYCQD-ZCFIWIBFSA-N	0	0	191.296	0.975	10	30		ACEERN
CC(C)Cn1nnc([C@@H](C)C#N)n1	214213518	571733837	/nfs/dbraw/zinc/73/38/37/571733837.db2.gz	JDLPMTYTCYUKNY-ZETCQYMHSA-N	0	0	179.227	0.956	10	30		ACEERN
N#C[C@H]1CCc2n[nH]cc21	24383369	571734197	/nfs/dbraw/zinc/73/41/97/571734197.db2.gz	YJGJMVPHVZQORW-RXMQYKEDSA-N	0	0	133.154	0.963	10	30		ACEERN
N#C[C@H]1CCc2nonc21	24383580	571734230	/nfs/dbraw/zinc/73/42/30/571734230.db2.gz	WZZQQLJVPPWZGW-SCSAIBSYSA-N	0	0	135.126	0.623	10	30		ACEERN
COCCN(CCC#N)CCC(C)=O	70844824	571734232	/nfs/dbraw/zinc/73/42/32/571734232.db2.gz	KOVFSPTYODNXJV-UHFFFAOYSA-N	0	0	198.266	0.828	10	30		ACEERN
C=CC(=O)N(CCC#N)CCOC	70845601	571734291	/nfs/dbraw/zinc/73/42/91/571734291.db2.gz	GCPVVXDLZZXJSP-UHFFFAOYSA-N	0	0	182.223	0.561	10	30		ACEERN
N#Cc1cnn2c1OCC2	24406096	571734354	/nfs/dbraw/zinc/73/43/54/571734354.db2.gz	WAZHCAJTELXKOA-UHFFFAOYSA-N	0	0	135.126	0.147	10	30		ACEERN
COCCN(CCC#N)[C@@H](C)C(C)=O	70844831	571734312	/nfs/dbraw/zinc/73/43/12/571734312.db2.gz	KJABAEHUHQTZJK-VIFPVBQESA-N	0	0	198.266	0.826	10	30		ACEERN
CC[C@H](C#N)NCc1nccn1C	70853147	571734321	/nfs/dbraw/zinc/73/43/21/571734321.db2.gz	JLOPGBMUQBWNMI-MRVPVSSYSA-N	0	0	178.239	0.812	10	30		ACEERN
N#C[C@@H]1CCc2c[nH]nc21	24383463	571734453	/nfs/dbraw/zinc/73/44/53/571734453.db2.gz	RRGQFGDNPRVUNU-YFKPBYRVSA-N	0	0	133.154	0.963	10	30		ACEERN
N#CC1=NO[C@H]2OCCC[C@H]12	24413566	571734760	/nfs/dbraw/zinc/73/47/60/571734760.db2.gz	CUTOJTAMRREWTH-IYSWYEEDSA-N	0	0	152.153	0.649	10	30		ACEERN
N#Cc1onc2c1CNC2	24408490	571734767	/nfs/dbraw/zinc/73/47/67/571734767.db2.gz	SBQXMYCOMCIKMN-UHFFFAOYSA-N	0	0	135.126	0.149	10	30		ACEERN
N#C[C@H]1CCc2c[nH]nc21	24383466	571734857	/nfs/dbraw/zinc/73/48/57/571734857.db2.gz	RRGQFGDNPRVUNU-RXMQYKEDSA-N	0	0	133.154	0.963	10	30		ACEERN
N#C[C@@H]1NCc2c[nH]nc21	24383495	571734886	/nfs/dbraw/zinc/73/48/86/571734886.db2.gz	DRKFFSCIAOCUOZ-YFKPBYRVSA-N	0	0	134.142	0.078	10	30		ACEERN
C=CCC(=O)NC[C@@H](O)C1CC1	70883515	571735118	/nfs/dbraw/zinc/73/51/18/571735118.db2.gz	OJAQZRLFGXGHEA-MRVPVSSYSA-N	0	0	169.224	0.450	10	30		ACEERN
N#C[C@@H]1NCc2ncoc21	24411370	571736359	/nfs/dbraw/zinc/73/63/59/571736359.db2.gz	KTCVIXTYLRCTHL-BYPYZUCNSA-N	0	0	135.126	0.342	10	30		ACEERN
N#Cc1occ2c1CNC2	24408372	571735360	/nfs/dbraw/zinc/73/53/60/571735360.db2.gz	SXDJLPONYCHWHK-UHFFFAOYSA-N	0	0	134.138	0.754	10	30		ACEERN
N#Cc1onc2[nH]cnc12	24407698	571735385	/nfs/dbraw/zinc/73/53/85/571735385.db2.gz	ABXHVPIXFJXWPI-UHFFFAOYSA-N	0	0	134.098	0.423	10	30		ACEERN
N#C[C@@H]1CCc2n[nH]nc21	24383560	571735549	/nfs/dbraw/zinc/73/55/49/571735549.db2.gz	MKWVGGOGWOGVDG-BYPYZUCNSA-N	0	0	134.142	0.358	10	30		ACEERN
O=CC1[C@@H]2COCOC[C@@H]12	24461521	571735568	/nfs/dbraw/zinc/73/55/68/571735568.db2.gz	QWZHDVBBMYILEY-BQBZGAKWSA-N	0	0	142.154	0.052	10	30		ACEERN
N#Cc1cnn2ccoc12	24406740	571735609	/nfs/dbraw/zinc/73/56/09/571735609.db2.gz	WXEJAOUTJXEKGW-UHFFFAOYSA-N	0	0	133.110	0.799	10	30		ACEERN
N#Cc1ncn2cc[nH]c12	24406639	571736339	/nfs/dbraw/zinc/73/63/39/571736339.db2.gz	KMYVUTRLOHFHNZ-UHFFFAOYSA-N	0	0	132.126	0.534	10	30		ACEERN
N#C[C@H]1CCc2n[nH]nc21	24383563	571736234	/nfs/dbraw/zinc/73/62/34/571736234.db2.gz	MKWVGGOGWOGVDG-SCSAIBSYSA-N	0	0	134.142	0.358	10	30		ACEERN
N#Cc1nnn2c1CCC2	24406069	571736604	/nfs/dbraw/zinc/73/66/04/571736604.db2.gz	QUEXKWDIPIGUJB-UHFFFAOYSA-N	0	0	134.142	0.096	10	30		ACEERN
C=CCC(=O)NC[C@H](O)C1CC1	70883512	571736607	/nfs/dbraw/zinc/73/66/07/571736607.db2.gz	OJAQZRLFGXGHEA-QMMMGPOBSA-N	0	0	169.224	0.450	10	30		ACEERN
N#Cc1ncn2c1CCC2	24406013	571736706	/nfs/dbraw/zinc/73/67/06/571736706.db2.gz	GTFIAJYWKWAHJN-UHFFFAOYSA-N	0	0	133.154	0.701	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](O)C1CC1	70884190	571736713	/nfs/dbraw/zinc/73/67/13/571736713.db2.gz	RBVGQBMQQSTVEQ-IUCAKERBSA-N	0	0	168.240	0.649	10	30		ACEERN
N#C[C@@H]1CCc2n[nH]cc21	24383366	571736748	/nfs/dbraw/zinc/73/67/48/571736748.db2.gz	YJGJMVPHVZQORW-YFKPBYRVSA-N	0	0	133.154	0.963	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](O)C1CC1	70884203	571736774	/nfs/dbraw/zinc/73/67/74/571736774.db2.gz	RBVGQBMQQSTVEQ-RKDXNWHRSA-N	0	0	168.240	0.649	10	30		ACEERN
CC[C@H](C#N)NC[C@H](O)C1CC1	70884195	571736804	/nfs/dbraw/zinc/73/68/04/571736804.db2.gz	RBVGQBMQQSTVEQ-BDAKNGLRSA-N	0	0	168.240	0.649	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](O)C1CC1	70884200	571737592	/nfs/dbraw/zinc/73/75/92/571737592.db2.gz	RBVGQBMQQSTVEQ-DTWKUNHWSA-N	0	0	168.240	0.649	10	30		ACEERN
N#CC1=NO[C@@H]2OCCC[C@H]12	24413564	571736816	/nfs/dbraw/zinc/73/68/16/571736816.db2.gz	CUTOJTAMRREWTH-VDTYLAMSSA-N	0	0	152.153	0.649	10	30		ACEERN
N#C[C@@H]1NCc2cnoc21	24411310	571736910	/nfs/dbraw/zinc/73/69/10/571736910.db2.gz	NDMBPSLMIJEAFS-YFKPBYRVSA-N	0	0	135.126	0.342	10	30		ACEERN
CCC(Cl)C1CC(=O)C(=O)C1=O	13386491	571736936	/nfs/dbraw/zinc/73/69/36/571736936.db2.gz	VLJLBZXEKHNAQP-BNJKNOPPSA-N	0	0	188.610	0.360	10	30		ACEERN
N#Cc1n[nH]c2c1OCC2	24408518	571737046	/nfs/dbraw/zinc/73/70/46/571737046.db2.gz	OVDUSLUKLJCZHU-UHFFFAOYSA-N	0	0	135.126	0.216	10	30		ACEERN
N#C[C@@H]1CCc2[nH]cnc21	24411233	571737048	/nfs/dbraw/zinc/73/70/48/571737048.db2.gz	IQYGFBCZRPUIMO-YFKPBYRVSA-N	0	0	133.154	0.963	10	30		ACEERN
N#CC1=NO[C@H]2OCCC[C@@H]12	24413569	571737106	/nfs/dbraw/zinc/73/71/06/571737106.db2.gz	CUTOJTAMRREWTH-CAHLUQPWSA-N	0	0	152.153	0.649	10	30		ACEERN
N#C[C@H]1NCc2ncoc21	24411372	571737199	/nfs/dbraw/zinc/73/71/99/571737199.db2.gz	KTCVIXTYLRCTHL-SCSAIBSYSA-N	0	0	135.126	0.342	10	30		ACEERN
N#C[C@@H]1CCc2nonc21	24383577	571737233	/nfs/dbraw/zinc/73/72/33/571737233.db2.gz	WZZQQLJVPPWZGW-BYPYZUCNSA-N	0	0	135.126	0.623	10	30		ACEERN
C=CCn1c(C)n[nH]c1=O	204271534	571737238	/nfs/dbraw/zinc/73/72/38/571737238.db2.gz	SEDMIKZWXCRBGS-UHFFFAOYSA-N	0	0	139.158	0.066	10	30		ACEERN
C=CCC(=O)N[C@@](C)(CC)CO	70887788	571737302	/nfs/dbraw/zinc/73/73/02/571737302.db2.gz	NXTFJKUEDMJIPN-VIFPVBQESA-N	0	0	171.240	0.840	10	30		ACEERN
N#C[C@H]1CCc2[nH]cnc21	24411235	571737338	/nfs/dbraw/zinc/73/73/38/571737338.db2.gz	IQYGFBCZRPUIMO-RXMQYKEDSA-N	0	0	133.154	0.963	10	30		ACEERN
C=CCC(=O)N[C@](C)(CC)CO	70887793	571737350	/nfs/dbraw/zinc/73/73/50/571737350.db2.gz	NXTFJKUEDMJIPN-SECBINFHSA-N	0	0	171.240	0.840	10	30		ACEERN
C[C@@H](S)C(=O)OC[C@@H]1CCOC1	235301719	571745139	/nfs/dbraw/zinc/74/51/39/571745139.db2.gz	VUZDLPAPFXMHRH-RNFRBKRXSA-N	0	0	190.264	0.884	10	30		ACEERN
N#CCc1nc2n(n1)CCSC2	214242854	571737867	/nfs/dbraw/zinc/73/78/67/571737867.db2.gz	HRZSPISTZKABRL-UHFFFAOYSA-N	0	0	180.236	0.591	10	30		ACEERN
CC[C@H](C#N)NCc1ccnn1C	70904624	571738000	/nfs/dbraw/zinc/73/80/00/571738000.db2.gz	GVQUGLFKBYVFBJ-MRVPVSSYSA-N	0	0	178.239	0.812	10	30		ACEERN
C=C[C@@H](O)[C@H](O)CCCC(=O)OC	214245463	571738039	/nfs/dbraw/zinc/73/80/39/571738039.db2.gz	WYDHJVHAOXZPNZ-HTQZYQBOSA-N	0	0	188.223	0.238	10	30		ACEERN
C=C[C@H]1NC(=O)[C@@H]1C(C)C	196060371	571738219	/nfs/dbraw/zinc/73/82/19/571738219.db2.gz	SBNIADSRINILRW-RNFRBKRXSA-N	0	0	139.198	0.943	10	30		ACEERN
C=CCn1nccc1[C@H]([NH3+])C(=O)[O-]	214260745	571738232	/nfs/dbraw/zinc/73/82/32/571738232.db2.gz	JJOYTZXHRPCTPU-ZETCQYMHSA-N	0	0	181.195	0.154	10	30		ACEERN
CC[C@@H](C#N)NS(=O)(=O)C1CC1	70908537	571738421	/nfs/dbraw/zinc/73/84/21/571738421.db2.gz	YZJVADPOVNJVQA-LURJTMIESA-N	0	0	188.252	0.370	10	30		ACEERN
CSc1nnc(CC#N)c(C)n1	214242755	571738481	/nfs/dbraw/zinc/73/84/81/571738481.db2.gz	VSKYFRKAAAFTGF-UHFFFAOYSA-N	0	0	180.236	0.968	10	30		ACEERN
N#CCc1nc2n(n1)CCCS2	214243012	571738855	/nfs/dbraw/zinc/73/88/55/571738855.db2.gz	NIHHGNCDPDNCPQ-UHFFFAOYSA-N	0	0	180.236	0.840	10	30		ACEERN
C=C[C@H](O)[C@H](O)CCCC(=O)OC	214245570	571739092	/nfs/dbraw/zinc/73/90/92/571739092.db2.gz	WYDHJVHAOXZPNZ-JGVFFNPUSA-N	0	0	188.223	0.238	10	30		ACEERN
CN(CCC#N)S(=O)(=O)C1CC1	70908512	571739373	/nfs/dbraw/zinc/73/93/73/571739373.db2.gz	VZLNYDGXULHRQO-UHFFFAOYSA-N	0	0	188.252	0.324	10	30		ACEERN
C=CCn1nccc1[C@@H]([NH3+])C(=O)[O-]	214260802	571739417	/nfs/dbraw/zinc/73/94/17/571739417.db2.gz	JJOYTZXHRPCTPU-SSDOTTSWSA-N	0	0	181.195	0.154	10	30		ACEERN
C=CCn1cc([C@H]([NH3+])C(=O)[O-])cn1	214260889	571739490	/nfs/dbraw/zinc/73/94/90/571739490.db2.gz	UJWBKTQBFVZIRT-ZETCQYMHSA-N	0	0	181.195	0.154	10	30		ACEERN
N#Cc1ccc2cncnn12	24551334	571743933	/nfs/dbraw/zinc/74/39/33/571743933.db2.gz	HQRJTOUXBJDGTF-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
CC[C@@H](C#N)NCc1ccnn1C	70904621	571740461	/nfs/dbraw/zinc/74/04/61/571740461.db2.gz	GVQUGLFKBYVFBJ-QMMMGPOBSA-N	0	0	178.239	0.812	10	30		ACEERN
C=CCCN1C(=O)CC[C@@H]1CO	214273456	571740824	/nfs/dbraw/zinc/74/08/24/571740824.db2.gz	LEJMYADADVVOBJ-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
C=C[C@H]1NC(=O)[C@H]1C(C)C	196060384	571741097	/nfs/dbraw/zinc/74/10/97/571741097.db2.gz	SBNIADSRINILRW-RQJHMYQMSA-N	0	0	139.198	0.943	10	30		ACEERN
CS/C(=N/C#N)N1CCN(C)CC1	12408925	571741196	/nfs/dbraw/zinc/74/11/96/571741196.db2.gz	YYRSZZUJHYKOGH-CSKARUKUSA-N	0	0	198.295	0.434	10	30		ACEERN
C=CCOC(=O)CC(=O)C=CCO	214272058	571741257	/nfs/dbraw/zinc/74/12/57/571741257.db2.gz	AUZSTHAXZXTPSG-ARJAWSKDSA-N	0	0	184.191	0.223	10	30		ACEERN
COS(=O)(=O)C[C@H]1CC[C@@H](O)C1	196072619	571741662	/nfs/dbraw/zinc/74/16/62/571741662.db2.gz	IXVYESFOECZEMC-NKWVEPMBSA-N	0	0	194.252	0.124	10	30		ACEERN
COS(=O)(=O)C[C@@H]1CC[C@@H](O)C1	196072613	571741903	/nfs/dbraw/zinc/74/19/03/571741903.db2.gz	IXVYESFOECZEMC-RNFRBKRXSA-N	0	0	194.252	0.124	10	30		ACEERN
C=C[C@H](C)[C@](C)(O)CO	196068787	571741939	/nfs/dbraw/zinc/74/19/39/571741939.db2.gz	KHSDWASLNCPEGJ-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
CC(C)N(CC#N)C[C@@H](C)C(N)=O	70715211	571745041	/nfs/dbraw/zinc/74/50/41/571745041.db2.gz	LPUBXQSGDMXWIL-MRVPVSSYSA-N	0	0	183.255	0.342	10	30		ACEERN
Cc1nc(C#N)c(N=NCC#N)o1	379353946	571742172	/nfs/dbraw/zinc/74/21/72/571742172.db2.gz	GWOMWVRSBAUGFT-UHFFFAOYSA-N	0	0	175.151	0.776	10	30		ACEERN
N#Cc1ncc2ncccn12	24551448	571742205	/nfs/dbraw/zinc/74/22/05/571742205.db2.gz	TTZFDOHVTCQGRY-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
CO[C@]12C=CNC(=O)[C@@H]1C[C@@H]2C#N	196077165	571742238	/nfs/dbraw/zinc/74/22/38/571742238.db2.gz	GIZXLXYCODZHDY-FJXKBIBVSA-N	0	0	178.191	0.175	10	30		ACEERN
CCCC#C[C@@]1(CCO)CO1	220628234	571742375	/nfs/dbraw/zinc/74/23/75/571742375.db2.gz	BJVOSLQEBZQMTJ-SECBINFHSA-N	0	0	154.209	0.941	10	30		ACEERN
COc1cc([C@H](O)C=O)ccc1O	895805	571742383	/nfs/dbraw/zinc/74/23/83/571742383.db2.gz	VISAJVAPYPFKCL-MRVPVSSYSA-N	0	0	182.175	0.633	10	30	endogenous,in-man	ACEERN
CC(C)CS(=O)(=O)N[C@H](C)C#N	70712154	571742640	/nfs/dbraw/zinc/74/26/40/571742640.db2.gz	CRILAIDPTSVHMG-SSDOTTSWSA-N	0	0	190.268	0.474	10	30		ACEERN
C=CCCOC[C@](C)(O)C(=O)OC	70713187	571745075	/nfs/dbraw/zinc/74/50/75/571745075.db2.gz	IHKNNDWTAUIPJR-VIFPVBQESA-N	0	0	188.223	0.503	10	30		ACEERN
CC(C)CS(=O)(=O)N(C)CC#N	70712168	571742725	/nfs/dbraw/zinc/74/27/25/571742725.db2.gz	ZFKXCSBYDPHYQP-UHFFFAOYSA-N	0	0	190.268	0.428	10	30		ACEERN
C=C[C@H](C)[C@@](C)(O)CO	196068806	571743033	/nfs/dbraw/zinc/74/30/33/571743033.db2.gz	KHSDWASLNCPEGJ-BQBZGAKWSA-N	0	0	130.187	0.552	10	30		ACEERN
C#CCC(=O)NCCCC(C)(C)CO	393416299	571743082	/nfs/dbraw/zinc/74/30/82/571743082.db2.gz	SUHJSZHKJSHZCF-UHFFFAOYSA-N	0	0	197.278	0.925	10	30		ACEERN
CC(C)C[C@@H](CO)NC(=O)CS	393415408	571743206	/nfs/dbraw/zinc/74/32/06/571743206.db2.gz	DDIGUSKZRKXITI-ZETCQYMHSA-N	0	0	191.296	0.439	10	30		ACEERN
CO[C@]12C=CNC(=O)[C@H]1C[C@@H]2C#N	196077192	571743233	/nfs/dbraw/zinc/74/32/33/571743233.db2.gz	GIZXLXYCODZHDY-BHNWBGBOSA-N	0	0	178.191	0.175	10	30		ACEERN
CC(C)C[C@H](CO)NC(=O)CS	393415407	571743313	/nfs/dbraw/zinc/74/33/13/571743313.db2.gz	DDIGUSKZRKXITI-SSDOTTSWSA-N	0	0	191.296	0.439	10	30		ACEERN
COS(=O)(=O)C[C@@H]1CC[C@H](O)C1	196072599	571743369	/nfs/dbraw/zinc/74/33/69/571743369.db2.gz	IXVYESFOECZEMC-RQJHMYQMSA-N	0	0	194.252	0.124	10	30		ACEERN
C=C[C@@H](C)[C@@](C)(O)CO	196068815	571743617	/nfs/dbraw/zinc/74/36/17/571743617.db2.gz	KHSDWASLNCPEGJ-RQJHMYQMSA-N	0	0	130.187	0.552	10	30		ACEERN
CC(C)CS(=O)(=O)N[C@@H](C)C#N	70712153	571743562	/nfs/dbraw/zinc/74/35/62/571743562.db2.gz	CRILAIDPTSVHMG-ZETCQYMHSA-N	0	0	190.268	0.474	10	30		ACEERN
N#Cc1cnc2ccncn12	24551595	571743906	/nfs/dbraw/zinc/74/39/06/571743906.db2.gz	UVBXXZBZSFLYHC-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
CCOCC(=O)N(CC#N)C(C)C	70714936	571744060	/nfs/dbraw/zinc/74/40/60/571744060.db2.gz	YLLRTAYNVCQZRR-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
N#Cc1onc2c1OCCN2	24563011	571744096	/nfs/dbraw/zinc/74/40/96/571744096.db2.gz	RPUFOSDWYJTIBH-UHFFFAOYSA-N	0	0	151.125	0.351	10	30		ACEERN
CCNC(=O)[C@@H](C)N(CC#N)C(C)C	70715227	571744116	/nfs/dbraw/zinc/74/41/16/571744116.db2.gz	QPSAXLOPVHDNMC-SECBINFHSA-N	0	0	197.282	0.745	10	30		ACEERN
CNN=Cc1cn2ccccc2n1	379356461	571744196	/nfs/dbraw/zinc/74/41/96/571744196.db2.gz	ODPZCEABIBDOOL-UHFFFAOYSA-N	0	0	174.207	0.888	10	30		ACEERN
C=CCOC[C@@](C)(O)C(=O)OC	70713178	571744217	/nfs/dbraw/zinc/74/42/17/571744217.db2.gz	YTWWXZROGNVVGD-MRVPVSSYSA-N	0	0	174.196	0.113	10	30		ACEERN
CC(C)N(CC#N)CC(=O)NC1CC1	70715189	571744239	/nfs/dbraw/zinc/74/42/39/571744239.db2.gz	PQRMIYJUHDPVQO-UHFFFAOYSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](C(N)=O)N(CC#N)C1CCCC1	70715001	571744257	/nfs/dbraw/zinc/74/42/57/571744257.db2.gz	FYGUUEPLTSVZHI-MRVPVSSYSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@@H](C)CS(=O)(=O)CC#N	233847300	571748183	/nfs/dbraw/zinc/74/81/83/571748183.db2.gz	DXCGOHNXNNZUAR-SSDOTTSWSA-N	0	0	175.253	0.971	10	30		ACEERN
CNC(=O)CCCN(CC#N)C(C)C	70715203	571744374	/nfs/dbraw/zinc/74/43/74/571744374.db2.gz	UMUDOELVCFVJMY-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CC(C)N(CC#N)CC(=O)N(C)C	70715049	571744431	/nfs/dbraw/zinc/74/44/31/571744431.db2.gz	RJAXIZZIJZCKDF-UHFFFAOYSA-N	0	0	183.255	0.309	10	30		ACEERN
CC(C)N(C/C(N)=N/O)CC(F)F	70715506	571744442	/nfs/dbraw/zinc/74/44/42/571744442.db2.gz	WBQVKJZAYALCDS-UHFFFAOYSA-N	0	0	195.213	0.708	10	30		ACEERN
COC(=O)[C@H](C)N(CC#N)C(C)C	70715146	571744444	/nfs/dbraw/zinc/74/44/44/571744444.db2.gz	BKMQKKMSEMVZRD-QMMMGPOBSA-N	0	0	184.239	0.782	10	30		ACEERN
CC(C)NC(=O)CN(CC#N)C(C)C	70715187	571744449	/nfs/dbraw/zinc/74/44/49/571744449.db2.gz	UCOTXYFHTXDDRM-UHFFFAOYSA-N	0	0	197.282	0.745	10	30		ACEERN
CC(C)N(CC#N)[C@@H](C)C(N)=O	70715118	571744502	/nfs/dbraw/zinc/74/45/02/571744502.db2.gz	RBESVPDOFORRIL-ZETCQYMHSA-N	0	0	169.228	0.094	10	30		ACEERN
O=CCN1CCN(C2CCC2)C1=O	214302568	571744556	/nfs/dbraw/zinc/74/45/56/571744556.db2.gz	LRKQPGBVYBVGDA-UHFFFAOYSA-N	0	0	182.223	0.475	10	30		ACEERN
CCNC(=O)N(CC#N)C(C)C	70714954	571744565	/nfs/dbraw/zinc/74/45/65/571744565.db2.gz	ZGBYVGYBAPINBR-UHFFFAOYSA-N	0	0	169.228	0.950	10	30		ACEERN
CCNC(=O)[C@H](C)N(CC#N)C(C)C	70715229	571744690	/nfs/dbraw/zinc/74/46/90/571744690.db2.gz	QPSAXLOPVHDNMC-VIFPVBQESA-N	0	0	197.282	0.745	10	30		ACEERN
C[C@]1(C=O)CCC=C[C@@H]1O	204973440	571744798	/nfs/dbraw/zinc/74/47/98/571744798.db2.gz	HRYKYWCHLGOJJF-JGVFFNPUSA-N	0	0	140.182	0.903	10	30		ACEERN
CCNC(=O)CCN(CC#N)C(C)C	70715199	571744886	/nfs/dbraw/zinc/74/48/86/571744886.db2.gz	DMXXKFYLKYCBOE-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CC#CCNCc1cc(OC)n(C)n1	301001424	571744905	/nfs/dbraw/zinc/74/49/05/571744905.db2.gz	XVRUANDLRFXWEJ-UHFFFAOYSA-N	0	0	193.250	0.542	10	30		ACEERN
COC(=O)C#Cc1ccnn1C(C)C	300736912	571744975	/nfs/dbraw/zinc/74/49/75/571744975.db2.gz	GOYTUGJUYNXJDC-UHFFFAOYSA-N	0	0	192.218	0.989	10	30		ACEERN
Cc1nc(N)c(C#N)nc1Cl	168830690	571744989	/nfs/dbraw/zinc/74/49/89/571744989.db2.gz	PROTXRLTEJKPRQ-UHFFFAOYSA-N	0	0	168.587	0.892	10	30		ACEERN
CCC(=O)N(C/C(N)=N/O)C(C)C	70715781	571745092	/nfs/dbraw/zinc/74/50/92/571745092.db2.gz	JSEOYNNAUUKVDZ-UHFFFAOYSA-N	0	0	187.243	0.380	10	30		ACEERN
CC(C)N(CC#N)[C@@H](C)C(=O)N(C)C	70715192	571745106	/nfs/dbraw/zinc/74/51/06/571745106.db2.gz	RJWIHZGBQQZUQL-VIFPVBQESA-N	0	0	197.282	0.697	10	30		ACEERN
CNC(=O)CCN(CC#N)C(C)C	70715201	571745142	/nfs/dbraw/zinc/74/51/42/571745142.db2.gz	SQXQKFZTQXQYJG-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)N(CC#N)C(=O)c1cc[nH]n1	70714906	571745256	/nfs/dbraw/zinc/74/52/56/571745256.db2.gz	HXYMZADUJSRIPT-UHFFFAOYSA-N	0	0	192.222	0.784	10	30		ACEERN
C=CCNC(=O)CN(CC#N)C(C)C	70715173	571745322	/nfs/dbraw/zinc/74/53/22/571745322.db2.gz	UIQIPMIHNYBDSY-UHFFFAOYSA-N	0	0	195.266	0.523	10	30		ACEERN
C=CC[C@H](OC)[C@@H](CO)NC(C)=O	214292900	571745324	/nfs/dbraw/zinc/74/53/24/571745324.db2.gz	OOTFVIBCBPDDCR-BDAKNGLRSA-N	0	0	187.239	0.075	10	30		ACEERN
CC(C)N(CC#N)C[C@H](C)C(N)=O	70715213	571745329	/nfs/dbraw/zinc/74/53/29/571745329.db2.gz	LPUBXQSGDMXWIL-QMMMGPOBSA-N	0	0	183.255	0.342	10	30		ACEERN
CC(C)N(CC#N)C(=O)c1cn[nH]c1	70714927	571745383	/nfs/dbraw/zinc/74/53/83/571745383.db2.gz	HHZDQPCRSMDTRF-UHFFFAOYSA-N	0	0	192.222	0.784	10	30		ACEERN
CC[C@H](C(N)=O)N(CC#N)C(C)C	70715235	571745435	/nfs/dbraw/zinc/74/54/35/571745435.db2.gz	WNGHXJXQRAXFPK-MRVPVSSYSA-N	0	0	183.255	0.484	10	30		ACEERN
C[C@]1(C=O)CCC=C[C@H]1O	204973462	571745477	/nfs/dbraw/zinc/74/54/77/571745477.db2.gz	HRYKYWCHLGOJJF-HTQZYQBOSA-N	0	0	140.182	0.903	10	30		ACEERN
CNC(=O)[C@H](C)N(CC#N)C(C)C	70715088	571745553	/nfs/dbraw/zinc/74/55/53/571745553.db2.gz	NDKVHUFFKHRDNJ-QMMMGPOBSA-N	0	0	183.255	0.355	10	30		ACEERN
COC[C@H](O)CN(CC#N)C(C)C	70715073	571745600	/nfs/dbraw/zinc/74/56/00/571745600.db2.gz	DPIDOQKQLHUNAS-SECBINFHSA-N	0	0	186.255	0.228	10	30		ACEERN
CC[C@@H](C)CS(=O)(=O)C[C@H]1CO1	233855233	571745634	/nfs/dbraw/zinc/74/56/34/571745634.db2.gz	IXUGPUATZIXXIG-HTQZYQBOSA-N	0	0	192.280	0.846	10	30		ACEERN
COC(=O)N(C/C(N)=N/O)C(C)C	70716054	571745682	/nfs/dbraw/zinc/74/56/82/571745682.db2.gz	NLGXSSFUTDQOPH-UHFFFAOYSA-N	0	0	189.215	0.210	10	30		ACEERN
CC[C@@H](C)C[S@](=O)CC=O	233843581	571745874	/nfs/dbraw/zinc/74/58/74/571745874.db2.gz	OCPAFJAYDCIYJX-GMSGAONNSA-N	0	0	162.254	0.980	10	30		ACEERN
CC(C)N(CC#N)[C@H](C)C(N)=O	70715120	571746047	/nfs/dbraw/zinc/74/60/47/571746047.db2.gz	RBESVPDOFORRIL-SSDOTTSWSA-N	0	0	169.228	0.094	10	30		ACEERN
CC(C)N(C/C(N)=N/O)C(=O)C1CC1	70715778	571746108	/nfs/dbraw/zinc/74/61/08/571746108.db2.gz	UIGVLWPQLJDKLE-UHFFFAOYSA-N	0	0	199.254	0.380	10	30		ACEERN
CC[C@@H](C#N)N1CC[C@@](C)(C(N)=O)C1	233841337	571746111	/nfs/dbraw/zinc/74/61/11/571746111.db2.gz	ULEDVCDVUUHEDG-WCBMZHEXSA-N	0	0	195.266	0.486	10	30		ACEERN
C=CC[C@@H](OC)[C@@H](CO)NC(C)=O	214292836	571746114	/nfs/dbraw/zinc/74/61/14/571746114.db2.gz	OOTFVIBCBPDDCR-RKDXNWHRSA-N	0	0	187.239	0.075	10	30		ACEERN
COC(=O)[C@@H](C)N(CC#N)C(C)C	70715148	571746134	/nfs/dbraw/zinc/74/61/34/571746134.db2.gz	BKMQKKMSEMVZRD-MRVPVSSYSA-N	0	0	184.239	0.782	10	30		ACEERN
CC(C)N(CC#N)C(=O)[C@H]1CCOC1	70714912	571746209	/nfs/dbraw/zinc/74/62/09/571746209.db2.gz	OVDXJUFZNIZUCH-VIFPVBQESA-N	0	0	196.250	0.783	10	30		ACEERN
CCNC(=O)CN(CC#N)C(C)C	70715112	571746242	/nfs/dbraw/zinc/74/62/42/571746242.db2.gz	VBZKPLXWYZQGNS-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC[C@@H](C(N)=O)N(CC#N)C(C)C	70715234	571746252	/nfs/dbraw/zinc/74/62/52/571746252.db2.gz	WNGHXJXQRAXFPK-QMMMGPOBSA-N	0	0	183.255	0.484	10	30		ACEERN
CCCNC(=O)CN(CC#N)C(C)C	70715048	571746281	/nfs/dbraw/zinc/74/62/81/571746281.db2.gz	SCHHXYWPWOSYJK-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
COCCC(=O)N(CC#N)C(C)C	70714904	571746315	/nfs/dbraw/zinc/74/63/15/571746315.db2.gz	KPQIDFKBRBWBBC-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
COC[C@@H](O)CN(CC#N)C(C)C	70715072	571746319	/nfs/dbraw/zinc/74/63/19/571746319.db2.gz	DPIDOQKQLHUNAS-VIFPVBQESA-N	0	0	186.255	0.228	10	30		ACEERN
C[C@@H](C(N)=O)N(CC#N)C1CCCC1	70715000	571746342	/nfs/dbraw/zinc/74/63/42/571746342.db2.gz	FYGUUEPLTSVZHI-QMMMGPOBSA-N	0	0	195.266	0.628	10	30		ACEERN
COCCN(CC#N)C(C)C	70715175	571746390	/nfs/dbraw/zinc/74/63/90/571746390.db2.gz	DGHLKCNSUXIXKQ-UHFFFAOYSA-N	0	0	156.229	0.867	10	30		ACEERN
CC(C)N(CC#N)C(=O)[C@@H]1CCOC1	70714911	571746559	/nfs/dbraw/zinc/74/65/59/571746559.db2.gz	OVDXJUFZNIZUCH-SECBINFHSA-N	0	0	196.250	0.783	10	30		ACEERN
CNC(=O)[C@@H](C)N(CC#N)C(C)C	70715089	571746632	/nfs/dbraw/zinc/74/66/32/571746632.db2.gz	NDKVHUFFKHRDNJ-MRVPVSSYSA-N	0	0	183.255	0.355	10	30		ACEERN
N#Cc1ccc(NC=O)nc1	83146347	571746684	/nfs/dbraw/zinc/74/66/84/571746684.db2.gz	LKUKFSHQWFZCIC-UHFFFAOYSA-N	0	0	147.137	0.522	10	30		ACEERN
COCCC(C)=NN1CCOCC1	393419320	571748193	/nfs/dbraw/zinc/74/81/93/571748193.db2.gz	HPBVSVOSUWCODC-UHFFFAOYSA-N	0	0	186.255	0.731	10	30		ACEERN
N#Cc1ccc(CNC=O)c(F)c1	83146352	571748200	/nfs/dbraw/zinc/74/82/00/571748200.db2.gz	KHQJYEKNFLSCDG-UHFFFAOYSA-N	0	0	178.166	0.943	10	30		ACEERN
CC(C)C1CC(=NOCC(N)=O)C1	393419252	571747066	/nfs/dbraw/zinc/74/70/66/571747066.db2.gz	HJYPYCFFUYFSLZ-UHFFFAOYSA-N	0	0	184.239	0.910	10	30		ACEERN
C#CCCCC(=O)N(C)CC#C	140842453	571747284	/nfs/dbraw/zinc/74/72/84/571747284.db2.gz	FBHRZUHOPGNKBG-UHFFFAOYSA-N	0	0	163.220	0.882	10	30		ACEERN
C=CC[C@@H](C[C@H](O)CO)OC	140984405	571747384	/nfs/dbraw/zinc/74/73/84/571747384.db2.gz	FWRHUHIWATTZMO-YUMQZZPRSA-N	0	0	160.213	0.321	10	30		ACEERN
C=C(C)[C@H](O)CC[C@H](C)[C@H](O)CO	214324895	571747950	/nfs/dbraw/zinc/74/79/50/571747950.db2.gz	RWUGQXKHMALCGT-IVZWLZJFSA-N	0	0	188.267	0.693	10	30		ACEERN
C=C(C)[C@H](O)CC[C@@H](C)[C@H](O)CO	214324951	571748019	/nfs/dbraw/zinc/74/80/19/571748019.db2.gz	RWUGQXKHMALCGT-OPRDCNLKSA-N	0	0	188.267	0.693	10	30		ACEERN
O=CC#CCCCCC#CCO	138808007	571748110	/nfs/dbraw/zinc/74/81/10/571748110.db2.gz	GLBHQGYRRUIPJI-UHFFFAOYSA-N	0	0	164.204	0.745	10	30		ACEERN
C[C@@]1(C=O)CCC=C[C@H]1O	204973479	571748251	/nfs/dbraw/zinc/74/82/51/571748251.db2.gz	HRYKYWCHLGOJJF-SFYZADRCSA-N	0	0	140.182	0.903	10	30		ACEERN
CS(=O)(=O)CCCCCC=O	70738977	571748473	/nfs/dbraw/zinc/74/84/73/571748473.db2.gz	JCICLNQPXKCJQX-UHFFFAOYSA-N	0	0	178.253	0.790	10	30		ACEERN
CC(C)C=NNC[C@H](C)O	393423384	571749237	/nfs/dbraw/zinc/74/92/37/571749237.db2.gz	FDITYUDTMJWCPU-ZETCQYMHSA-N	0	0	144.218	0.599	10	30		ACEERN
CCC#CCOC/C=C\CO	214335079	571749640	/nfs/dbraw/zinc/74/96/40/571749640.db2.gz	VWSVPSGTLSMXOB-XQRVVYSFSA-N	0	0	154.209	0.965	10	30		ACEERN
CC1(C)[C@H](C=O)[C@]1(C)[N+](=O)[O-]	205005433	571749657	/nfs/dbraw/zinc/74/96/57/571749657.db2.gz	HRFHCZAJEGWHDM-FSPLSTOPSA-N	0	0	157.169	0.877	10	30		ACEERN
C=C(C)[C@@H](O)CC[C@@H](C)[C@H](O)CO	214324842	571749690	/nfs/dbraw/zinc/74/96/90/571749690.db2.gz	RWUGQXKHMALCGT-KXUCPTDWSA-N	0	0	188.267	0.693	10	30		ACEERN
C[C@@H](S)C(=O)OC[C@H]1CCOC1	235301802	571749919	/nfs/dbraw/zinc/74/99/19/571749919.db2.gz	VUZDLPAPFXMHRH-RQJHMYQMSA-N	0	0	190.264	0.884	10	30		ACEERN
CCCN1CCCN(CC=O)C1=O	214383227	571751150	/nfs/dbraw/zinc/75/11/50/571751150.db2.gz	JRGKDAWWIAJXIB-UHFFFAOYSA-N	0	0	184.239	0.723	10	30		ACEERN
Cc1cc(=O)[nH]c2c1C(=O)C(=O)C=C2	25503815	571750014	/nfs/dbraw/zinc/75/00/14/571750014.db2.gz	LYFQWEKLBFCLLR-UHFFFAOYSA-N	0	0	189.170	0.462	10	30		ACEERN
C=CCOC[C@H](CO)OC(C)=O	38246857	571750082	/nfs/dbraw/zinc/75/00/82/571750082.db2.gz	KIJDLTXWAMEAGB-QMMMGPOBSA-N	0	0	174.196	0.113	10	30		ACEERN
CC(C)C=NNC[C@@H](C)O	393423382	571750208	/nfs/dbraw/zinc/75/02/08/571750208.db2.gz	FDITYUDTMJWCPU-SSDOTTSWSA-N	0	0	144.218	0.599	10	30		ACEERN
COC[C@@H]1CCN1[C@H](C#N)COC	393423804	571751157	/nfs/dbraw/zinc/75/11/57/571751157.db2.gz	KNJSTMRXWAKEQE-DTWKUNHWSA-N	0	0	184.239	0.246	10	30		ACEERN
C[C@H](O)C#CC#CC#CCCCO	138833698	571750319	/nfs/dbraw/zinc/75/03/19/571750319.db2.gz	YLAPHHNVBQEUNQ-NSHDSACASA-N	0	0	176.215	0.150	10	30		ACEERN
COC[C@H](C#N)N1CC[C@H]1COC	393423806	571750432	/nfs/dbraw/zinc/75/04/32/571750432.db2.gz	KNJSTMRXWAKEQE-IUCAKERBSA-N	0	0	184.239	0.246	10	30		ACEERN
CC[NH+](CC)CCC#CC(=O)[O-]	38246848	571751708	/nfs/dbraw/zinc/75/17/08/571751708.db2.gz	PSJQZFLQMFADTA-UHFFFAOYSA-N	0	0	169.224	0.806	10	30		ACEERN
C=C(NC(C)=O)[C@H]1CC(=O)C=CO1	138826634	571750767	/nfs/dbraw/zinc/75/07/67/571750767.db2.gz	XAKJHLQUCRXKNT-SECBINFHSA-N	0	0	181.191	0.508	10	30		ACEERN
COC(=O)/C=C/C#CC#C/C=C\CO	14447507	571750938	/nfs/dbraw/zinc/75/09/38/571750938.db2.gz	KDEVFRDBFLWTKI-MKKAVFGOSA-N	0	0	190.198	0.271	10	30		ACEERN
C[C@H](O)C#CC#CCCCCO	138844678	571750959	/nfs/dbraw/zinc/75/09/59/571750959.db2.gz	MPQYIVZKMADNHM-JTQLQIEISA-N	0	0	166.220	0.537	10	30		ACEERN
Nc1nnnn1N=Cc1cccs1	250082333	571751120	/nfs/dbraw/zinc/75/11/20/571751120.db2.gz	JFUVIRBIEGGGAV-UHFFFAOYSA-N	0	0	194.223	0.199	10	30		ACEERN
C[C@@H](O)C#CC#CC#CCCCCO	138845144	571751187	/nfs/dbraw/zinc/75/11/87/571751187.db2.gz	YMBWWTODSAGTPO-GFCCVEGCSA-N	0	0	190.242	0.540	10	30		ACEERN
COC[C@H](C#N)N1CC[C@@H]1COC	393423799	571751573	/nfs/dbraw/zinc/75/15/73/571751573.db2.gz	KNJSTMRXWAKEQE-BDAKNGLRSA-N	0	0	184.239	0.246	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CC[C@@H](C)C1	70764112	571754001	/nfs/dbraw/zinc/75/40/01/571754001.db2.gz	FEPIQSYCWRHZCZ-KOLCDFICSA-N	0	0	195.262	0.941	10	30		ACEERN
CC(C)CN1CCN(CC=O)C1=O	214383404	571751738	/nfs/dbraw/zinc/75/17/38/571751738.db2.gz	FZBXGZBRBXGSFV-UHFFFAOYSA-N	0	0	184.239	0.579	10	30		ACEERN
CN[C@H](C#N)CS[C@H](C)[C@@H](C)O	234424092	571751794	/nfs/dbraw/zinc/75/17/94/571751794.db2.gz	USFDXEOWDNOSPV-BWZBUEFSSA-N	0	0	188.296	0.600	10	30		ACEERN
CC1(C)[C@H](C=O)[C@@]1(C)[N+](=O)[O-]	205005417	571751887	/nfs/dbraw/zinc/75/18/87/571751887.db2.gz	HRFHCZAJEGWHDM-CAHLUQPWSA-N	0	0	157.169	0.877	10	30		ACEERN
N#Cc1csc(C(N)=O)n1	141153678	571752011	/nfs/dbraw/zinc/75/20/11/571752011.db2.gz	UTJUNHPDWIFZST-UHFFFAOYSA-N	0	0	153.166	0.114	10	30		ACEERN
C=C[C@H](C[C@H](C)O)OCOC	214372414	571752015	/nfs/dbraw/zinc/75/20/15/571752015.db2.gz	HHWDEOGIJBAYTE-JGVFFNPUSA-N	0	0	160.213	0.932	10	30		ACEERN
C[C@H](O)C#CC#CC#CCCCCO	138845030	571752081	/nfs/dbraw/zinc/75/20/81/571752081.db2.gz	YMBWWTODSAGTPO-LBPRGKRZSA-N	0	0	190.242	0.540	10	30		ACEERN
CC(C)(C)N1CCN(CC=O)C1=O	214383315	571752274	/nfs/dbraw/zinc/75/22/74/571752274.db2.gz	FWNHJOFRQRSPDX-UHFFFAOYSA-N	0	0	184.239	0.721	10	30		ACEERN
COC[C@@H](C#N)N1CC[C@@H]1COC	393423811	571752282	/nfs/dbraw/zinc/75/22/82/571752282.db2.gz	KNJSTMRXWAKEQE-RKDXNWHRSA-N	0	0	184.239	0.246	10	30		ACEERN
N#CCc1ccc(-c2nn[nH]n2)cc1	214401711	571752407	/nfs/dbraw/zinc/75/24/07/571752407.db2.gz	LQCCXHRLPAPMAF-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
CC[C@@H](O)C#CC#C/C=C\C(=O)OC	14447584	571752469	/nfs/dbraw/zinc/75/24/69/571752469.db2.gz	KQTZHPPDJBRICX-UJICNMFASA-N	0	0	192.214	0.493	10	30		ACEERN
CS(=O)(=O)n1cccc1CC#N	214377430	571752495	/nfs/dbraw/zinc/75/24/95/571752495.db2.gz	UPJSWWWXDVDDMX-UHFFFAOYSA-N	0	0	184.220	0.362	10	30		ACEERN
CS(=O)(=O)n1ccc(CC#N)c1	214377346	571752507	/nfs/dbraw/zinc/75/25/07/571752507.db2.gz	MHCRFFKGKLUYCM-UHFFFAOYSA-N	0	0	184.220	0.362	10	30		ACEERN
C[C@@H](O)C#CC#CCCCCO	138844791	571752577	/nfs/dbraw/zinc/75/25/77/571752577.db2.gz	MPQYIVZKMADNHM-SNVBAGLBSA-N	0	0	166.220	0.537	10	30		ACEERN
COC(=O)/C=C/C#CC#CCCCO	14447608	571752652	/nfs/dbraw/zinc/75/26/52/571752652.db2.gz	GVHVJNIRFCJLDX-VQHVLOKHSA-N	0	0	192.214	0.495	10	30		ACEERN
Cn1nc(CC#N)cc(Cl)c1=O	214359635	571752662	/nfs/dbraw/zinc/75/26/62/571752662.db2.gz	NODXCNLSEKIBBA-UHFFFAOYSA-N	0	0	183.598	0.500	10	30		ACEERN
COCOCCC[C@]1(C)O[C@H]1CO	214388157	571752735	/nfs/dbraw/zinc/75/27/35/571752735.db2.gz	ODVHLYYLDCKARI-IUCAKERBSA-N	0	0	190.239	0.537	10	30		ACEERN
OCC#Cc1cccc(C#CCO)c1	138833007	571752758	/nfs/dbraw/zinc/75/27/58/571752758.db2.gz	DMHBOGPVROQXSR-UHFFFAOYSA-N	0	0	186.210	0.374	10	30		ACEERN
C[C@H](S[C@H](C)[C@@H](C)O)/C(N)=N/O	235304151	571752817	/nfs/dbraw/zinc/75/28/17/571752817.db2.gz	OWULDTHUPOWAGV-PBXRRBTRSA-N	0	0	192.284	0.624	10	30		ACEERN
C=CCNC(=O)[C@H](C#N)C(=O)C1CC1	13887196	571752922	/nfs/dbraw/zinc/75/29/22/571752922.db2.gz	XCEZLAKVRYCOOP-MRVPVSSYSA-N	0	0	192.218	0.407	10	30		ACEERN
C=C[C@@H](C[C@@H](C)O)OCOC	214372520	571753059	/nfs/dbraw/zinc/75/30/59/571753059.db2.gz	HHWDEOGIJBAYTE-SFYZADRCSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C[C@@H](C[C@H](C)O)OCOC	214372464	571753061	/nfs/dbraw/zinc/75/30/61/571753061.db2.gz	HHWDEOGIJBAYTE-YUMQZZPRSA-N	0	0	160.213	0.932	10	30		ACEERN
C=CCCNC(=O)[C@@]12COC[C@@H]1C2	689171461	571753145	/nfs/dbraw/zinc/75/31/45/571753145.db2.gz	IQCSIYWKFMORIT-WPRPVWTQSA-N	0	0	181.235	0.715	10	30		ACEERN
Cc1nc(=O)[nH]c(CC#N)c1Cl	214359711	571753156	/nfs/dbraw/zinc/75/31/56/571753156.db2.gz	YJQHLRCWPHFYFQ-UHFFFAOYSA-N	0	0	183.598	0.798	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CC[C@H](C)C1	70764111	571753184	/nfs/dbraw/zinc/75/31/84/571753184.db2.gz	FEPIQSYCWRHZCZ-GXSJLCMTSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCC[C@@H](O)[C@@H](O)C=C	220657851	571753209	/nfs/dbraw/zinc/75/32/09/571753209.db2.gz	IVQLAXAWFJEDSR-JGVFFNPUSA-N	0	0	140.182	0.308	10	30		ACEERN
C=CCCC(=O)NCC(OC)OC	141399193	571754589	/nfs/dbraw/zinc/75/45/89/571754589.db2.gz	AYVOWDBIYCZGMJ-UHFFFAOYSA-N	0	0	187.239	0.688	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CC[C@H](C)C1	70764113	571753489	/nfs/dbraw/zinc/75/34/89/571753489.db2.gz	FEPIQSYCWRHZCZ-ONGXEEELSA-N	0	0	195.262	0.941	10	30		ACEERN
OC[C@@H](O)CCCCC[C@@H]1CO1	38338558	571753597	/nfs/dbraw/zinc/75/35/97/571753597.db2.gz	ZVDJRUMWUAHBTC-DTWKUNHWSA-N	0	0	174.240	0.689	10	30		ACEERN
O=C1CN(N=C2CCCCC2)C(=O)N1	205071094	571753651	/nfs/dbraw/zinc/75/36/51/571753651.db2.gz	APVGJCKHPYNWPX-UHFFFAOYSA-N	0	0	195.222	0.858	10	30		ACEERN
C#CC(CC)(CC)NS(C)(=O)=O	13948763	571754154	/nfs/dbraw/zinc/75/41/54/571754154.db2.gz	UKJXJBZDOHZUJJ-UHFFFAOYSA-N	0	0	189.280	0.728	10	30		ACEERN
N#Cc1[nH]ccc(=O)c1O	141454032	571754248	/nfs/dbraw/zinc/75/42/48/571754248.db2.gz	GYOXXAKKADVMNL-UHFFFAOYSA-N	0	0	136.110	0.364	10	30		ACEERN
C=C[C@](C)(O)[C@H](O)[C@@H](O)C=C(C)C	15120401	571757532	/nfs/dbraw/zinc/75/75/32/571757532.db2.gz	UBKAPFPNNLGJBH-AEJSXWLSSA-N	0	0	186.251	0.611	10	30		ACEERN
C=C/C=C(\CO)C1=C[C@@H](O)CCC1=O	14612117	571754470	/nfs/dbraw/zinc/75/44/70/571754470.db2.gz	NULAGQBHFUHTPE-IPQKIJNHSA-N	0	0	194.230	0.741	10	30		ACEERN
CC#CC[C@@H](O)C(C)=O	205061457	571754778	/nfs/dbraw/zinc/75/47/78/571754778.db2.gz	JBYQSMLUFZOGQC-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CC(C)(C#CC=O)CO	220641763	571755210	/nfs/dbraw/zinc/75/52/10/571755210.db2.gz	CAKXDZAFAZBECQ-UHFFFAOYSA-N	0	0	126.155	0.207	10	30		ACEERN
C[C@@H](CNCCC#N)NCCC#N	38282441	571755346	/nfs/dbraw/zinc/75/53/46/571755346.db2.gz	RLCQHPZAPCADIJ-VIFPVBQESA-N	0	0	180.255	0.381	10	30		ACEERN
N#CCCc1nncs1	141355442	571755362	/nfs/dbraw/zinc/75/53/62/571755362.db2.gz	HVXTWKZCVXXTTL-UHFFFAOYSA-N	0	0	139.183	0.994	10	30		ACEERN
C#CC#CC=C=CC[C@@H](O)CCO	14825575	571758245	/nfs/dbraw/zinc/75/82/45/571758245.db2.gz	GSMZFHYZBFUNEI-MGAKOFKPSA-N	0	0	176.215	0.468	10	30		ACEERN
O=C1C=CCCOCC1	38312134	571755981	/nfs/dbraw/zinc/75/59/81/571755981.db2.gz	LMAXYLVIUQPBJV-UHFFFAOYSA-N	0	0	126.155	0.922	10	30		ACEERN
CC(=O)C#CC1(C)OCCO1	205067501	571756069	/nfs/dbraw/zinc/75/60/69/571756069.db2.gz	AIBXFJPLENQIHR-UHFFFAOYSA-N	0	0	154.165	0.342	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1C[C@H]1C)C(=O)[O-]	235303301	571756214	/nfs/dbraw/zinc/75/62/14/571756214.db2.gz	YXDUNFZDISEOHV-SVRRBLITSA-N	0	0	169.224	0.873	10	30		ACEERN
COC(=O)CNC(C)=CC(C)=O	38292654	571756376	/nfs/dbraw/zinc/75/63/76/571756376.db2.gz	CWGFPEWAGPETFL-XQRVVYSFSA-N	0	0	171.196	0.242	10	30		ACEERN
O=C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1[N+](=O)[O-]	214475837	571756462	/nfs/dbraw/zinc/75/64/62/571756462.db2.gz	SWOLJJQZEYPSPS-KVPKETBZSA-N	0	0	167.164	0.653	10	30		ACEERN
C=C[C@](C)(O)[C@@H](O)[C@@H](O)C=C(C)C	15120403	571756534	/nfs/dbraw/zinc/75/65/34/571756534.db2.gz	UBKAPFPNNLGJBH-GUBZILKMSA-N	0	0	186.251	0.611	10	30		ACEERN
C=C[C@@H]([C@H](O)C(C)(C)O)C(C)(C)O	15121243	571756537	/nfs/dbraw/zinc/75/65/37/571756537.db2.gz	VTGQDJVKAUERHE-YUMQZZPRSA-N	0	0	188.267	0.691	10	30		ACEERN
C=C[C@@H]([C@@H](O)C(C)(C)O)C(C)(C)O	15121244	571756539	/nfs/dbraw/zinc/75/65/39/571756539.db2.gz	VTGQDJVKAUERHE-JGVFFNPUSA-N	0	0	188.267	0.691	10	30		ACEERN
C=CCOC(=O)N(C)Cc1nc[nH]n1	70818968	571756568	/nfs/dbraw/zinc/75/65/68/571756568.db2.gz	AGNRJEDHGRIVRY-UHFFFAOYSA-N	0	0	196.210	0.559	10	30		ACEERN
CC#CC#C/C=C\CCO	14614406	571756736	/nfs/dbraw/zinc/75/67/36/571756736.db2.gz	CMBQDVKLKGKFFL-SREVYHEPSA-N	0	0	134.178	0.952	10	30		ACEERN
C[S+](C)CC[C@H](O)CC(=O)[O-]	15121165	571756993	/nfs/dbraw/zinc/75/69/93/571756993.db2.gz	BGFHLXJVANJCHK-LURJTMIESA-O	0	0	179.261	0.090	10	30		ACEERN
CCc1nc2ncc(CC#N)cn2n1	214476724	571756996	/nfs/dbraw/zinc/75/69/96/571756996.db2.gz	GEOOEDABDITJFV-UHFFFAOYSA-N	0	0	187.206	0.753	10	30		ACEERN
CCOC(=O)/C(=C\N(C)C)[N+](=O)[O-]	113238483	571757025	/nfs/dbraw/zinc/75/70/25/571757025.db2.gz	SYHIXBVLHGTXFY-AATRIKPKSA-N	0	0	188.183	0.229	10	30		ACEERN
CCSCC=NNCCOC	393427179	571757159	/nfs/dbraw/zinc/75/71/59/571757159.db2.gz	NCYNOVDBWMRCRI-UHFFFAOYSA-N	0	0	176.285	0.961	10	30		ACEERN
C#CC#CC=C=CC[C@H](O)CCO	14825574	571757182	/nfs/dbraw/zinc/75/71/82/571757182.db2.gz	GSMZFHYZBFUNEI-NWFFHIACSA-N	0	0	176.215	0.468	10	30		ACEERN
CCc1cnc2nc(CC#N)nn2c1	214476642	571757183	/nfs/dbraw/zinc/75/71/83/571757183.db2.gz	KBEMOTWQYOKVBD-UHFFFAOYSA-N	0	0	187.206	0.753	10	30		ACEERN
C#CC#CC=C=C[C@H](O)CCCO	14825580	571757195	/nfs/dbraw/zinc/75/71/95/571757195.db2.gz	RGDYLEGKOPWUAS-NWFFHIACSA-N	0	0	176.215	0.468	10	30		ACEERN
Cc1cnc2nc(CCC#N)nn2c1	214476483	571757334	/nfs/dbraw/zinc/75/73/34/571757334.db2.gz	QUMRUXMIWSXWSX-UHFFFAOYSA-N	0	0	187.206	0.889	10	30		ACEERN
C=C[C@H]([C@H](O)C(C)(C)O)C(C)(C)O	15121241	571757338	/nfs/dbraw/zinc/75/73/38/571757338.db2.gz	VTGQDJVKAUERHE-SFYZADRCSA-N	0	0	188.267	0.691	10	30		ACEERN
NN=Cc1cc2c(cc1O)OCO2	379366272	571757385	/nfs/dbraw/zinc/75/73/85/571757385.db2.gz	RGHGXOVVGQZZKP-UHFFFAOYSA-N	0	0	180.163	0.414	10	30		ACEERN
O=C(CCc1ccc[nH]1)NO	205102346	571757393	/nfs/dbraw/zinc/75/73/93/571757393.db2.gz	UBCGDEZSJBZSBD-UHFFFAOYSA-N	0	0	154.169	0.453	10	30		ACEERN
CCN(C)C(=O)[C@@H](C)N[C@@H](C)CC#N	231850473	571757416	/nfs/dbraw/zinc/75/74/16/571757416.db2.gz	GCXNXECXXXDLQK-DTWKUNHWSA-N	0	0	197.282	0.745	10	30		ACEERN
C=C[C@H](SCCC[NH3+])C(=O)[O-]	301001593	571757423	/nfs/dbraw/zinc/75/74/23/571757423.db2.gz	KQZWFBYOPGQODB-LURJTMIESA-N	0	0	175.253	0.708	10	30		ACEERN
C#CC#CC#C/C=C\CO	14614413	571757475	/nfs/dbraw/zinc/75/74/75/571757475.db2.gz	YHYFPSUUJPWSGM-FPLPWBNLSA-N	0	0	130.146	0.175	10	30		ACEERN
CC(=O)C(=C(C)O)[N+](=O)[O-]	100197835	571757569	/nfs/dbraw/zinc/75/75/69/571757569.db2.gz	OKTLCBUXSQVMTF-HWKANZROSA-N	0	0	145.114	0.642	10	30		ACEERN
CC[C@@H](O)/C(C)=N/O	205168746	571757605	/nfs/dbraw/zinc/75/76/05/571757605.db2.gz	RTKQQXIIGXNJBY-YWSOBTQUSA-N	0	0	117.148	0.607	10	30		ACEERN
CC(C)(C#N)c1cnc2ncnn2c1	214476129	571757636	/nfs/dbraw/zinc/75/76/36/571757636.db2.gz	YRMBIIXNZDTSOU-UHFFFAOYSA-N	0	0	187.206	0.925	10	30		ACEERN
C=C[C@H]([C@@H](O)C(C)(C)O)C(C)(C)O	15121242	571757712	/nfs/dbraw/zinc/75/77/12/571757712.db2.gz	VTGQDJVKAUERHE-HTQZYQBOSA-N	0	0	188.267	0.691	10	30		ACEERN
C=C[C@](O)(CO)C[C@@H](O)C=C(C)C	15120452	571757755	/nfs/dbraw/zinc/75/77/55/571757755.db2.gz	FJJKVGBWONTPAP-VHSXEESVSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C[C@](C)(O)[C@H](O)[C@H](O)C=C(C)C	15120400	571757758	/nfs/dbraw/zinc/75/77/58/571757758.db2.gz	UBKAPFPNNLGJBH-BBBLOLIVSA-N	0	0	186.251	0.611	10	30		ACEERN
C=C[C@](C)(O)[C@@H](O)[C@H](O)C=C(C)C	15120402	571757762	/nfs/dbraw/zinc/75/77/62/571757762.db2.gz	UBKAPFPNNLGJBH-UTLUCORTSA-N	0	0	186.251	0.611	10	30		ACEERN
Cn1c(=O)[nH]c2cc(CC#N)ccc21	214475750	571757829	/nfs/dbraw/zinc/75/78/29/571757829.db2.gz	SHFPLNSNDOBDDJ-UHFFFAOYSA-N	0	0	187.202	0.933	10	30		ACEERN
C=C[C@](O)(CO)C[C@H](O)C=C(C)C	15120451	571758009	/nfs/dbraw/zinc/75/80/09/571758009.db2.gz	FJJKVGBWONTPAP-NXEZZACHSA-N	0	0	186.251	0.613	10	30		ACEERN
C#CC#CC=C=C[C@@H](O)CCCO	14825582	571758114	/nfs/dbraw/zinc/75/81/14/571758114.db2.gz	RGDYLEGKOPWUAS-MGAKOFKPSA-N	0	0	176.215	0.468	10	30		ACEERN
CCOC(=O)[C@@](C)(C#N)CO	214452174	571758167	/nfs/dbraw/zinc/75/81/67/571758167.db2.gz	KEDGWWZVEHWIEZ-ZETCQYMHSA-N	0	0	157.169	0.072	10	30		ACEERN
C=C[C@@](O)(CO)C[C@H](O)C=C(C)C	15120453	571758332	/nfs/dbraw/zinc/75/83/32/571758332.db2.gz	FJJKVGBWONTPAP-ZJUUUORDSA-N	0	0	186.251	0.613	10	30		ACEERN
N#CNC(=N)Nc1cccc(O)c1	205162142	571758355	/nfs/dbraw/zinc/75/83/55/571758355.db2.gz	MGELTGYKGCDXNW-UHFFFAOYSA-N	0	0	176.179	0.409	10	30		ACEERN
Cc1nc2ncc(CCC#N)cn2n1	214476565	571758381	/nfs/dbraw/zinc/75/83/81/571758381.db2.gz	UHJOMKFEVIDEEI-UHFFFAOYSA-N	0	0	187.206	0.889	10	30		ACEERN
C#CCCN(C)C(C)=O	141472952	571758405	/nfs/dbraw/zinc/75/84/05/571758405.db2.gz	ZAAHIXQDGNSNAD-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C=C(C)C(=O)NCCNC(=O)C(=C)C	38482248	571758538	/nfs/dbraw/zinc/75/85/38/571758538.db2.gz	PIYJQTKZHLLZQE-UHFFFAOYSA-N	0	0	196.250	0.371	10	30		ACEERN
C=CCC(=O)NCCc1nnc[nH]1	70819510	571758897	/nfs/dbraw/zinc/75/88/97/571758897.db2.gz	DVDQSLTURWXQSJ-UHFFFAOYSA-N	0	0	180.211	0.040	10	30		ACEERN
C=C(CCO)CC[C@@H](O)C(C)(C)O	14592277	571758977	/nfs/dbraw/zinc/75/89/77/571758977.db2.gz	FYRNCGDEPAEUMD-SECBINFHSA-N	0	0	188.267	0.837	10	30	endogenous,in-man	ACEERN
CC1=CC(=O)[C@H](O)[C@H](C)C1	138892803	571759129	/nfs/dbraw/zinc/75/91/29/571759129.db2.gz	JIEJYMYWSMCLQS-HTRCEHHLSA-N	0	0	140.182	0.903	10	30		ACEERN
C=C[C@](C)(O)CC[C@H](O)C(=C)CO	14592332	571759218	/nfs/dbraw/zinc/75/92/18/571759218.db2.gz	FNIGDKAVQMRSAK-UWVGGRQHSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C[C@@](C)(O)CC[C@H](O)C(=C)CO	14592333	571759227	/nfs/dbraw/zinc/75/92/27/571759227.db2.gz	FNIGDKAVQMRSAK-VHSXEESVSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C(CCO)CC[C@H](O)C(C)(C)O	14592276	571759318	/nfs/dbraw/zinc/75/93/18/571759318.db2.gz	FYRNCGDEPAEUMD-VIFPVBQESA-N	0	0	188.267	0.837	10	30	endogenous,in-man	ACEERN
C=C[C@](C)(O)CC[C@@H](O)C(=C)CO	14592330	571759560	/nfs/dbraw/zinc/75/95/60/571759560.db2.gz	FNIGDKAVQMRSAK-ZJUUUORDSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C(C)[C@@H](O)CC/C(=C\CO)CO	14490492	571759395	/nfs/dbraw/zinc/75/93/95/571759395.db2.gz	RDOGOMPUCIUOGB-CYNRKNSPSA-N	0	0	186.251	0.615	10	30		ACEERN
C=CCC(=O)NCc1ncc[nH]1	70819796	571759499	/nfs/dbraw/zinc/75/94/99/571759499.db2.gz	VCOMUCZMOOWWCO-UHFFFAOYSA-N	0	0	165.196	0.602	10	30		ACEERN
COC(=O)CC#CC#C/C=C\CO	14492719	571759515	/nfs/dbraw/zinc/75/95/15/571759515.db2.gz	STYNYRFMDCKVBQ-ALCCZGGFSA-N	0	0	178.187	0.105	10	30		ACEERN
CCOC(=O)C[C@](C)(O)CC#N	14491043	571759519	/nfs/dbraw/zinc/75/95/19/571759519.db2.gz	ZKTNVUWVDGUQJE-MRVPVSSYSA-N	0	0	171.196	0.604	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCO[C@H](C)C1)C(=O)[O-]	235307195	571759558	/nfs/dbraw/zinc/75/95/58/571759558.db2.gz	MNJWLUTXYJPRMW-RKDXNWHRSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@@](C)(O)CC[C@@H](O)C(=C)CO	14592331	571759626	/nfs/dbraw/zinc/75/96/26/571759626.db2.gz	FNIGDKAVQMRSAK-NXEZZACHSA-N	0	0	186.251	0.613	10	30		ACEERN
CNC(N=N)N[C@H](C)CCC1CC1	398239378	571759862	/nfs/dbraw/zinc/75/98/62/571759862.db2.gz	XYTHTWCSGVAIOE-SSDOTTSWSA-N	0	0	184.287	0.604	10	30		ACEERN
C=CCC(=O)NCCCc1nnc[nH]1	70819325	571759966	/nfs/dbraw/zinc/75/99/66/571759966.db2.gz	RBMSUJKBTRZNLD-UHFFFAOYSA-N	0	0	194.238	0.430	10	30		ACEERN
C=CCOC(=O)NCCc1nnc[nH]1	70819610	571759978	/nfs/dbraw/zinc/75/99/78/571759978.db2.gz	FTIFJJFUZCVBOJ-UHFFFAOYSA-N	0	0	196.210	0.259	10	30		ACEERN
CC1=CC(=O)[C@H](O)[C@@H](C)C1	138892897	571759980	/nfs/dbraw/zinc/75/99/80/571759980.db2.gz	JIEJYMYWSMCLQS-POYBYMJQSA-N	0	0	140.182	0.903	10	30		ACEERN
C#C[C@H](O)C=C(C)C	3020564	571760670	/nfs/dbraw/zinc/76/06/70/571760670.db2.gz	QFRQPXWPVIBXJL-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
O=C1C=C[C@@H]2OCCC[C@H]12	25927047	571760729	/nfs/dbraw/zinc/76/07/29/571760729.db2.gz	MLRKVVLCGKICTO-SVRRBLITSA-N	0	0	138.166	0.921	10	30		ACEERN
O=C1C=C[C@H]2OCCC[C@@H]12	25927062	571760623	/nfs/dbraw/zinc/76/06/23/571760623.db2.gz	MLRKVVLCGKICTO-POYBYMJQSA-N	0	0	138.166	0.921	10	30		ACEERN
Cn1nnc2cc(C=NN)ccc21	379364147	571761042	/nfs/dbraw/zinc/76/10/42/571761042.db2.gz	LQQFJOOHHSKJKR-UHFFFAOYSA-N	0	0	175.195	0.261	10	30		ACEERN
O=C1C=C[C@@H]2OCCC[C@@H]12	25927057	571761252	/nfs/dbraw/zinc/76/12/52/571761252.db2.gz	MLRKVVLCGKICTO-XPUUQOCRSA-N	0	0	138.166	0.921	10	30		ACEERN
NC(=S)NN=C1CCn2cccc21	379360538	571761401	/nfs/dbraw/zinc/76/14/01/571761401.db2.gz	BDUXUIHCQBAMNT-UHFFFAOYSA-N	0	0	194.263	0.429	10	30		ACEERN
CCN(C)C(=O)[C@H](C)NC[C@H](C)C#N	231851503	571761429	/nfs/dbraw/zinc/76/14/29/571761429.db2.gz	XSNYUCVEPFFTGK-BDAKNGLRSA-N	0	0	197.282	0.602	10	30		ACEERN
CCC#CC#CCO	3107552	571761432	/nfs/dbraw/zinc/76/14/32/571761432.db2.gz	MXTNKCZYNHNANK-UHFFFAOYSA-N	0	0	108.140	0.396	10	30		ACEERN
Cc1n[nH]cc1C=Nn1cncn1	379358620	571761534	/nfs/dbraw/zinc/76/15/34/571761534.db2.gz	VWLZRPWTNBRDLJ-UHFFFAOYSA-N	0	0	176.183	0.192	10	30		ACEERN
Cn1[nH]ccc1=NN=C1CCOC1	379362237	571761567	/nfs/dbraw/zinc/76/15/67/571761567.db2.gz	GWJRBOPENTZSDJ-UHFFFAOYSA-N	0	0	180.211	0.030	10	30		ACEERN
O=C1C=C[C@H]2OCCC[C@H]12	25927052	571761633	/nfs/dbraw/zinc/76/16/33/571761633.db2.gz	MLRKVVLCGKICTO-HTRCEHHLSA-N	0	0	138.166	0.921	10	30		ACEERN
CS(=O)(=O)c1ccc(C=NN)cc1	379364251	571761649	/nfs/dbraw/zinc/76/16/49/571761649.db2.gz	MAHXLASHNZVJBL-UHFFFAOYSA-N	0	0	198.247	0.383	10	30		ACEERN
Cc1nnsc1C=Nn1cncn1	379360848	571761664	/nfs/dbraw/zinc/76/16/64/571761664.db2.gz	DIQXTJQQYJOBNZ-UHFFFAOYSA-N	0	0	194.223	0.320	10	30		ACEERN
N/C(CCCCC/C(N)=N\O)=N\O	16082764	571761865	/nfs/dbraw/zinc/76/18/65/571761865.db2.gz	VBQZMKVEHGZWQF-UHFFFAOYSA-N	0	0	188.231	0.430	10	30		ACEERN
CN1CCC(N)=C(C#N)C1	15822654	571762306	/nfs/dbraw/zinc/76/23/06/571762306.db2.gz	DSUBLTXQNYBFMQ-LURJTMIESA-N	0	0	137.186	0.481	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@H]1C(C)C	38522774	571762344	/nfs/dbraw/zinc/76/23/44/571762344.db2.gz	HPSAABPQZURAKQ-NKWVEPMBSA-N	0	0	158.197	0.973	10	30		ACEERN
O=C(CS)NCCCOC(F)F	398268823	571762508	/nfs/dbraw/zinc/76/25/08/571762508.db2.gz	YAGLJIWKZIMBSK-UHFFFAOYSA-N	0	0	199.222	0.662	10	30		ACEERN
C=CCN[C@]1(C(=O)OCC)CCOC1	70993062	571762683	/nfs/dbraw/zinc/76/26/83/571762683.db2.gz	QOFUETOLFYEOSN-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
COc1ccn(C)c1C#N	19053002	571766609	/nfs/dbraw/zinc/76/66/09/571766609.db2.gz	KERPHILGNZTJSQ-UHFFFAOYSA-N	0	0	136.154	0.905	10	30		ACEERN
Cc1onc(C=O)c1C#N	19043632	571766774	/nfs/dbraw/zinc/76/67/74/571766774.db2.gz	VZQLFEPLUOZCPS-UHFFFAOYSA-N	0	0	136.110	0.667	10	30		ACEERN
C#CCCNc1cnnn1CC	300744269	571763154	/nfs/dbraw/zinc/76/31/54/571763154.db2.gz	CACHZZQRPJAZSQ-UHFFFAOYSA-N	0	0	164.212	0.733	10	30		ACEERN
CCC1C(=O)C=C(O)C1=O	37263593	571763218	/nfs/dbraw/zinc/76/32/18/571763218.db2.gz	VBIJPNQOJBRJID-UHFFFAOYSA-N	0	0	140.138	0.750	10	30		ACEERN
N#Cc1cn2c(n1)NCC2	18482610	571768056	/nfs/dbraw/zinc/76/80/56/571768056.db2.gz	OJKWNRMKVXRPEA-UHFFFAOYSA-N	0	0	134.142	0.180	10	30		ACEERN
C=CCN[C@@]1(C(=O)OCC)CCOC1	70993061	571763251	/nfs/dbraw/zinc/76/32/51/571763251.db2.gz	QOFUETOLFYEOSN-JTQLQIEISA-N	0	0	199.250	0.484	10	30		ACEERN
C#CCN1C[C@H]2C[C@H]2C1=O	18926847	571763347	/nfs/dbraw/zinc/76/33/47/571763347.db2.gz	AQIDZQZMROIJQS-RNFRBKRXSA-N	0	0	135.166	0.098	10	30		ACEERN
COC[C@@H](C)NN=CC1(C)COC1	393434038	571763362	/nfs/dbraw/zinc/76/33/62/571763362.db2.gz	RZOJXTRYMHCMLJ-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
CN[C@@H](C#N)CN1CC[C@H](C2CC2)C1	400005699	571763664	/nfs/dbraw/zinc/76/36/64/571763664.db2.gz	RECFJGZMDLTAIS-QWRGUYRKSA-N	0	0	193.294	0.830	10	30		ACEERN
COC[C@H](C)NN=CC1(C)COC1	393434042	571763804	/nfs/dbraw/zinc/76/38/04/571763804.db2.gz	RZOJXTRYMHCMLJ-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
O=C(c1ccncc1)[C@H]1CO1	17789648	571763908	/nfs/dbraw/zinc/76/39/08/571763908.db2.gz	UIWFJLTWFQWSGZ-SSDOTTSWSA-N	0	0	149.149	0.663	10	30		ACEERN
COC[C@@H](O)CC(C)(C)C=O	17669490	571764016	/nfs/dbraw/zinc/76/40/16/571764016.db2.gz	BSHHSNZTYGVERO-ZETCQYMHSA-N	0	0	160.213	0.609	10	30		ACEERN
COC(C)(C)CN(C)CC=O	17668016	571764025	/nfs/dbraw/zinc/76/40/25/571764025.db2.gz	JEKNVVNSUFEOSA-UHFFFAOYSA-N	0	0	159.229	0.542	10	30		ACEERN
O=C(c1cccnc1)[C@H]1CO1	17789660	571764136	/nfs/dbraw/zinc/76/41/36/571764136.db2.gz	LYDOOOQNWJWRFV-SSDOTTSWSA-N	0	0	149.149	0.663	10	30		ACEERN
C=CCC(=O)NC(C)(C)C#N	17675876	571764162	/nfs/dbraw/zinc/76/41/62/571764162.db2.gz	ZPUPOPNNZYHVEC-UHFFFAOYSA-N	0	0	152.197	0.981	10	30		ACEERN
CN[C@H](C#N)CN1CC[C@H](C2CC2)C1	400005700	571764175	/nfs/dbraw/zinc/76/41/75/571764175.db2.gz	RECFJGZMDLTAIS-WDEREUQCSA-N	0	0	193.294	0.830	10	30		ACEERN
O=C(c1ccncc1)[C@@H]1CO1	17789644	571764189	/nfs/dbraw/zinc/76/41/89/571764189.db2.gz	UIWFJLTWFQWSGZ-ZETCQYMHSA-N	0	0	149.149	0.663	10	30		ACEERN
C#CCC(CC#C)([C@H](C)O)[C@@H](C)O	141857790	571764195	/nfs/dbraw/zinc/76/41/95/571764195.db2.gz	YQNDWPJHOWRJEJ-AOOOYVTPSA-N	0	0	180.247	0.781	10	30		ACEERN
N#C[C@@H]1[C@@H]2C[C@@H]2CN1C1CC1	18889247	571764270	/nfs/dbraw/zinc/76/42/70/571764270.db2.gz	OJTFBBQEBGJHEF-FTLITQJKSA-N	0	0	148.209	0.993	10	30		ACEERN
CN[C@@H](C#N)CN1CC[C@@H](C2CC2)C1	400005698	571764296	/nfs/dbraw/zinc/76/42/96/571764296.db2.gz	RECFJGZMDLTAIS-MNOVXSKESA-N	0	0	193.294	0.830	10	30		ACEERN
C=CC[C@H](C)C(=O)C[NH3+]	141918877	571764321	/nfs/dbraw/zinc/76/43/21/571764321.db2.gz	BDHCGPCCOQLWGV-LURJTMIESA-N	0	0	127.187	0.726	10	30		ACEERN
N#Cc1nc2n(n1)CCC2	18482700	571766780	/nfs/dbraw/zinc/76/67/80/571766780.db2.gz	AEFMMOFKGYANAC-UHFFFAOYSA-N	0	0	134.142	0.096	10	30		ACEERN
CC(=O)CCC[C@](C)(O)C=O	17623330	571764355	/nfs/dbraw/zinc/76/43/55/571764355.db2.gz	HONHWHPYLAPNME-QMMMGPOBSA-N	0	0	158.197	0.696	10	30		ACEERN
COC(=N)NOC(=O)c1ccccc1	38584436	571764395	/nfs/dbraw/zinc/76/43/95/571764395.db2.gz	ABJNYVXELCAGCL-UHFFFAOYSA-N	0	0	194.190	0.720	10	30		ACEERN
COC[C@H](O)CC(C)(C)C=O	17669492	571764401	/nfs/dbraw/zinc/76/44/01/571764401.db2.gz	BSHHSNZTYGVERO-SSDOTTSWSA-N	0	0	160.213	0.609	10	30		ACEERN
N#[N+]c1ccc([O-])cc1	26286380	571764436	/nfs/dbraw/zinc/76/44/36/571764436.db2.gz	WTQZSMDDRMKJRI-UHFFFAOYSA-N	0	0	120.111	0.352	10	30		ACEERN
CC(=O)CCC[C@@](C)(O)C=O	17623328	571764462	/nfs/dbraw/zinc/76/44/62/571764462.db2.gz	HONHWHPYLAPNME-MRVPVSSYSA-N	0	0	158.197	0.696	10	30		ACEERN
O=C(C1CCOCC1)[C@@H]1CO1	17767092	571764506	/nfs/dbraw/zinc/76/45/06/571764506.db2.gz	FTIKWTGKGDDGQZ-ZETCQYMHSA-N	0	0	156.181	0.381	10	30		ACEERN
C=CC(C)(C)C[NH2+]CC(=O)[O-]	17623482	571764555	/nfs/dbraw/zinc/76/45/55/571764555.db2.gz	ALFSSOUTFPPITG-UHFFFAOYSA-N	0	0	157.213	0.873	10	30		ACEERN
C[C@@H]1[C@@H]2[C@@H](C#N)[C@@H]2C[N@@H+]1C	17895292	571764597	/nfs/dbraw/zinc/76/45/97/571764597.db2.gz	WRNZSWHHQSAWLT-VGRMVHKJSA-N	0	0	136.198	0.706	10	30		ACEERN
CN[C@H](C#N)CN1CC[C@@H](C2CC2)C1	400005697	571764620	/nfs/dbraw/zinc/76/46/20/571764620.db2.gz	RECFJGZMDLTAIS-GHMZBOCLSA-N	0	0	193.294	0.830	10	30		ACEERN
CN(CC=O)CC(C)(C)C#N	17670947	571764921	/nfs/dbraw/zinc/76/49/21/571764921.db2.gz	OCGIGIWXWYMIHW-UHFFFAOYSA-N	0	0	154.213	0.667	10	30		ACEERN
CCn1c(C#N)cnc1N	17811908	571765031	/nfs/dbraw/zinc/76/50/31/571765031.db2.gz	KRDOVSAYCHMCMT-UHFFFAOYSA-N	0	0	136.158	0.357	10	30		ACEERN
C=C[C@H]1C(=O)N(C)C(=O)[C@@H]1C=C	220665789	571765037	/nfs/dbraw/zinc/76/50/37/571765037.db2.gz	WDQYVELTADTIGX-RNFRBKRXSA-N	0	0	165.192	0.589	10	30		ACEERN
C#C[C@@](C)(O)CC[C@@](C)(O)C#C	220669794	571765042	/nfs/dbraw/zinc/76/50/42/571765042.db2.gz	UPWRHWJHTJMOSW-AOOOYVTPSA-N	0	0	166.220	0.535	10	30		ACEERN
COc1n[nH]c(C)c1C#N	17812799	571765047	/nfs/dbraw/zinc/76/50/47/571765047.db2.gz	SEZLCEGBFBBPMB-UHFFFAOYSA-N	0	0	137.142	0.598	10	30		ACEERN
O=C(c1ccccn1)[C@H]1CO1	17789707	571765068	/nfs/dbraw/zinc/76/50/68/571765068.db2.gz	HXLLAKBOJLPBRK-SSDOTTSWSA-N	0	0	149.149	0.663	10	30		ACEERN
N#C[C@@H]1COCCN1C1CC1	17921100	571765089	/nfs/dbraw/zinc/76/50/89/571765089.db2.gz	ICXYWIPUALDHCW-MRVPVSSYSA-N	0	0	152.197	0.373	10	30		ACEERN
Cc1nc2cc(C#N)c(N)nc2n1C	38434552	571765213	/nfs/dbraw/zinc/76/52/13/571765213.db2.gz	CODPTDGOWAENSC-UHFFFAOYSA-N	0	0	187.206	0.731	10	30		ACEERN
C=C[C@@H]1C(=O)N(C)C(=O)[C@H]1C=C	220665732	571765260	/nfs/dbraw/zinc/76/52/60/571765260.db2.gz	WDQYVELTADTIGX-BQBZGAKWSA-N	0	0	165.192	0.589	10	30		ACEERN
O=C(c1ccccn1)[C@@H]1CO1	17789704	571765287	/nfs/dbraw/zinc/76/52/87/571765287.db2.gz	HXLLAKBOJLPBRK-ZETCQYMHSA-N	0	0	149.149	0.663	10	30		ACEERN
O=C(C1CCOCC1)[C@H]1CO1	17767094	571765609	/nfs/dbraw/zinc/76/56/09/571765609.db2.gz	FTIKWTGKGDDGQZ-SSDOTTSWSA-N	0	0	156.181	0.381	10	30		ACEERN
N#C[C@H]1COCCN1C1CC1	17921102	571765463	/nfs/dbraw/zinc/76/54/63/571765463.db2.gz	ICXYWIPUALDHCW-QMMMGPOBSA-N	0	0	152.197	0.373	10	30		ACEERN
C#CCN1C[C@@H]2C[C@@H]2C1=O	18926849	571765519	/nfs/dbraw/zinc/76/55/19/571765519.db2.gz	AQIDZQZMROIJQS-BQBZGAKWSA-N	0	0	135.166	0.098	10	30		ACEERN
C=CC(C)(C)COCC(N)=O	17623691	571765886	/nfs/dbraw/zinc/76/58/86/571765886.db2.gz	ZUINCSXVIVNQIN-UHFFFAOYSA-N	0	0	157.213	0.701	10	30		ACEERN
O=C[C@@H]1[C@H]2C=COC(=O)[C@@H]12	26317911	571765908	/nfs/dbraw/zinc/76/59/08/571765908.db2.gz	NVXGZUKYFFXCGF-HSUXUTPPSA-N	0	0	138.122	0.118	10	30		ACEERN
O=C(c1cccnc1)[C@@H]1CO1	17789657	571765952	/nfs/dbraw/zinc/76/59/52/571765952.db2.gz	LYDOOOQNWJWRFV-ZETCQYMHSA-N	0	0	149.149	0.663	10	30		ACEERN
N#C[C@@H]1Cc2c[nH]nc2C1	18431915	571766292	/nfs/dbraw/zinc/76/62/92/571766292.db2.gz	BGAQVZHEXIOLFF-RXMQYKEDSA-N	0	0	133.154	0.648	10	30		ACEERN
Cn1ccc(C#N)c1C#N	19053468	571766314	/nfs/dbraw/zinc/76/63/14/571766314.db2.gz	FIBXIZNSSMUXBL-UHFFFAOYSA-N	0	0	131.138	0.768	10	30		ACEERN
N#CC1(C#N)C(C#N)(C#N)C1(C#N)C#N	18192780	571766561	/nfs/dbraw/zinc/76/65/61/571766561.db2.gz	YNUDPMVWLRSWLR-UHFFFAOYSA-N	0	0	192.141	0.101	10	30		ACEERN
N#CC[C@H]1CC(=O)N1C1CC1	18329749	571766617	/nfs/dbraw/zinc/76/66/17/571766617.db2.gz	PFDVCSOCFNTYNE-ZETCQYMHSA-N	0	0	150.181	0.663	10	30		ACEERN
N#C[C@H]1Cc2nccn2C1	18430615	571766680	/nfs/dbraw/zinc/76/66/80/571766680.db2.gz	SOJCMMBUQUNFLZ-ZCFIWIBFSA-N	0	0	133.154	0.579	10	30		ACEERN
N#Cc1nc2c(o1)CNC2	18491515	571766712	/nfs/dbraw/zinc/76/67/12/571766712.db2.gz	UBTWTYFODRMJIY-UHFFFAOYSA-N	0	0	135.126	0.149	10	30		ACEERN
N#C[C@@H]1Cc2nc[nH]c2C1	18488648	571766718	/nfs/dbraw/zinc/76/67/18/571766718.db2.gz	PZDUAFWGEXBFQC-UHFFFAOYSA-N	0	0	133.154	0.648	10	30		ACEERN
N#Cc1cn2nccc2o1	18473969	571766973	/nfs/dbraw/zinc/76/69/73/571766973.db2.gz	XSZGAXLAUNJTOW-UHFFFAOYSA-N	0	0	133.110	0.799	10	30		ACEERN
Cc1onc(C#N)c1C#N	19043634	571766883	/nfs/dbraw/zinc/76/68/83/571766883.db2.gz	SQRVZAMESCGDPD-UHFFFAOYSA-N	0	0	133.110	0.726	10	30		ACEERN
C=Cn1ncc(N)c1C#N	19041255	571766888	/nfs/dbraw/zinc/76/68/88/571766888.db2.gz	PSFHDEAFMZCJGS-UHFFFAOYSA-N	0	0	134.142	0.437	10	30		ACEERN
N#Cc1cn2ccoc2n1	18484313	571766900	/nfs/dbraw/zinc/76/69/00/571766900.db2.gz	FKXDAMDTOHCHNB-UHFFFAOYSA-N	0	0	133.110	0.799	10	30		ACEERN
N#C[C@@H]1Cc2oncc2N1	18488786	571766960	/nfs/dbraw/zinc/76/69/60/571766960.db2.gz	JSRMOQBEOMJLAU-BYPYZUCNSA-N	0	0	135.126	0.535	10	30		ACEERN
N#C[C@@H]1Cc2cnoc2C1	18488682	571767010	/nfs/dbraw/zinc/76/70/10/571767010.db2.gz	AQJZBLINJSOYLR-RXMQYKEDSA-N	0	0	134.138	0.913	10	30		ACEERN
N#CC1=NN2CCC[C@H]2C1	18433083	571767056	/nfs/dbraw/zinc/76/70/56/571767056.db2.gz	MPSUUEANFXGZGJ-ZETCQYMHSA-N	0	0	135.170	0.734	10	30		ACEERN
N#Cc1cc2n(n1)CCN2	18482657	571767059	/nfs/dbraw/zinc/76/70/59/571767059.db2.gz	JCTKMSCWCGFQHN-UHFFFAOYSA-N	0	0	134.142	0.180	10	30		ACEERN
N#Cc1nc2c[nH]nc2o1	18474713	571767066	/nfs/dbraw/zinc/76/70/66/571767066.db2.gz	QJEOYTCMFTUPDZ-UHFFFAOYSA-N	0	0	134.098	0.423	10	30		ACEERN
N#C[C@H]1Cc2cnoc2C1	18488685	571767072	/nfs/dbraw/zinc/76/70/72/571767072.db2.gz	AQJZBLINJSOYLR-YFKPBYRVSA-N	0	0	134.138	0.913	10	30		ACEERN
Cc1c(C#N)nnn1C1CC1	18589773	571767095	/nfs/dbraw/zinc/76/70/95/571767095.db2.gz	UUJVDPODFNSHQH-UHFFFAOYSA-N	0	0	148.169	0.793	10	30		ACEERN
Cc1onc(CO)c1C#N	19043425	571767614	/nfs/dbraw/zinc/76/76/14/571767614.db2.gz	UTGSLMQGVHDCCH-UHFFFAOYSA-N	0	0	138.126	0.347	10	30		ACEERN
COc1c(C#N)cnn1C	19052261	571767292	/nfs/dbraw/zinc/76/72/92/571767292.db2.gz	XHAQPZGQDWYUQG-UHFFFAOYSA-N	0	0	137.142	0.300	10	30		ACEERN
N#CCn1nncc1C1CC1	18002095	571767325	/nfs/dbraw/zinc/76/73/25/571767325.db2.gz	GOTFBKWYCUACNH-UHFFFAOYSA-N	0	0	148.169	0.679	10	30		ACEERN
N#Cc1nc2c([nH]1)CCO2	18491419	571767345	/nfs/dbraw/zinc/76/73/45/571767345.db2.gz	YJXRJBFPWQREQH-UHFFFAOYSA-N	0	0	135.126	0.216	10	30		ACEERN
N#C[C@H]1Cn2ccnc2O1	18430711	571767374	/nfs/dbraw/zinc/76/73/74/571767374.db2.gz	CCHASNQFZNYWTD-YFKPBYRVSA-N	0	0	135.126	0.168	10	30		ACEERN
N#Cc1nnn(C2CC2)c1N	18589779	571767354	/nfs/dbraw/zinc/76/73/54/571767354.db2.gz	XZBBIYRXQVOQOJ-UHFFFAOYSA-N	0	0	149.157	0.067	10	30		ACEERN
CC[C@H](C#N)NCCc1nncn1C	70960397	571772402	/nfs/dbraw/zinc/77/24/02/571772402.db2.gz	LQMIRXDXNPRERC-MRVPVSSYSA-N	0	0	193.254	0.249	10	30		ACEERN
N#C[C@@H]1Cc2nccn2C1	18430614	571767533	/nfs/dbraw/zinc/76/75/33/571767533.db2.gz	SOJCMMBUQUNFLZ-LURJTMIESA-N	0	0	133.154	0.579	10	30		ACEERN
N#Cc1nc2c([nH]1)CCN2	18491404	571767548	/nfs/dbraw/zinc/76/75/48/571767548.db2.gz	UDZFVSHBLNBHFW-UHFFFAOYSA-N	0	0	134.142	0.249	10	30		ACEERN
CC(C)Cn1c(N)c(C#N)ccc1=O	196099429	571772554	/nfs/dbraw/zinc/77/25/54/571772554.db2.gz	RYGINBDRTVPUMK-UHFFFAOYSA-N	0	0	191.234	0.958	10	30		ACEERN
N#C[C@@H]1Cn2ccnc2O1	18430710	571767663	/nfs/dbraw/zinc/76/76/63/571767663.db2.gz	CCHASNQFZNYWTD-RXMQYKEDSA-N	0	0	135.126	0.168	10	30		ACEERN
N#Cc1cc2[nH][nH]cc-2n1	18474592	571767668	/nfs/dbraw/zinc/76/76/68/571767668.db2.gz	LDQGQPGWERTEFT-UHFFFAOYSA-N	0	0	132.126	0.763	10	30		ACEERN
C=C(COC)[C@@]1(O)COC[C@@H]1CC	710838494	571772989	/nfs/dbraw/zinc/77/29/89/571772989.db2.gz	KUJUTEPHDNJRNC-UWVGGRQHSA-N	0	0	186.251	0.977	10	30		ACEERN
N#Cc1cc2c[nH][nH]c-2n1	18481414	571767759	/nfs/dbraw/zinc/76/77/59/571767759.db2.gz	AIEIDBLWKPEDJH-UHFFFAOYSA-N	0	0	132.126	0.763	10	30		ACEERN
CN(CCC#N)CCn1ccc(N)n1	70945716	571767770	/nfs/dbraw/zinc/76/77/70/571767770.db2.gz	NVPLCOFFNXUFLR-UHFFFAOYSA-N	0	0	193.254	0.311	10	30		ACEERN
N#Cc1cc2c([nH]1)CCO2	18491338	571767831	/nfs/dbraw/zinc/76/78/31/571767831.db2.gz	ZLLNXTQVLMSXDJ-UHFFFAOYSA-N	0	0	134.138	0.821	10	30		ACEERN
N#CC[C@@H]1CC(=O)N1C1CC1	18329747	571767856	/nfs/dbraw/zinc/76/78/56/571767856.db2.gz	PFDVCSOCFNTYNE-SSDOTTSWSA-N	0	0	150.181	0.663	10	30		ACEERN
CCc1c(C#N)ncn1C	19052278	571767861	/nfs/dbraw/zinc/76/78/61/571767861.db2.gz	TYVOZCBILXSBOB-UHFFFAOYSA-N	0	0	135.170	0.854	10	30		ACEERN
N#Cc1cc2occn2n1	18484385	571767870	/nfs/dbraw/zinc/76/78/70/571767870.db2.gz	ZEIKVKCWIBMCDK-UHFFFAOYSA-N	0	0	133.110	0.799	10	30		ACEERN
N#Cc1nc2c([nH]1)CCC2	18491377	571767899	/nfs/dbraw/zinc/76/78/99/571767899.db2.gz	BVRVXNVGWXHNOZ-UHFFFAOYSA-N	0	0	133.154	0.770	10	30		ACEERN
Cc1nnc(CC#N)nc1N(C)C	26471914	571767914	/nfs/dbraw/zinc/76/79/14/571767914.db2.gz	ORDNHZHIAGVECI-UHFFFAOYSA-N	0	0	177.211	0.312	10	30		ACEERN
C#CCn1nnnc1C1CC1	18002565	571768044	/nfs/dbraw/zinc/76/80/44/571768044.db2.gz	BOECXPRUCSLUOE-UHFFFAOYSA-N	0	0	148.169	0.184	10	30		ACEERN
N#Cc1cn2cc[nH]c2n1	18484296	571768049	/nfs/dbraw/zinc/76/80/49/571768049.db2.gz	LXTWXPFDIDJKTJ-UHFFFAOYSA-N	0	0	132.126	0.534	10	30		ACEERN
N#C[C@H]1Cc2n[nH]cc2N1	18431964	571768066	/nfs/dbraw/zinc/76/80/66/571768066.db2.gz	BRACPVSEIYUCNB-SCSAIBSYSA-N	0	0	134.142	0.270	10	30		ACEERN
N#Cc1noc(N)c1C#N	19043650	571768176	/nfs/dbraw/zinc/76/81/76/571768176.db2.gz	BAWIXUQXNMKWQI-UHFFFAOYSA-N	0	0	134.098	0.000	10	30		ACEERN
N#Cc1ncn(C2CC2)c1N	18589739	571768201	/nfs/dbraw/zinc/76/82/01/571768201.db2.gz	YHJUHMKNLZFXLP-UHFFFAOYSA-N	0	0	148.169	0.672	10	30		ACEERN
N#Cc1cc2n(n1)CCO2	18482665	571768231	/nfs/dbraw/zinc/76/82/31/571768231.db2.gz	VAOOFVJRWZGVSS-UHFFFAOYSA-N	0	0	135.126	0.147	10	30		ACEERN
N#CCn1nnnc1C1CC1	18002122	571768279	/nfs/dbraw/zinc/76/82/79/571768279.db2.gz	PVILEEAPZMRUIP-UHFFFAOYSA-N	0	0	149.157	0.074	10	30		ACEERN
COc1noc(C)c1C#N	19043469	571768397	/nfs/dbraw/zinc/76/83/97/571768397.db2.gz	VESIFRLSRLUPMX-UHFFFAOYSA-N	0	0	138.126	0.863	10	30		ACEERN
N#C[C@@H]1Cc2n[nH]cc2N1	18431963	571768391	/nfs/dbraw/zinc/76/83/91/571768391.db2.gz	BRACPVSEIYUCNB-BYPYZUCNSA-N	0	0	134.142	0.270	10	30		ACEERN
N#Cc1cc2c([nH]1)COC2	18491316	571768494	/nfs/dbraw/zinc/76/84/94/571768494.db2.gz	UVJBHAZALGNHPZ-UHFFFAOYSA-N	0	0	134.138	0.917	10	30		ACEERN
N#C[C@H]1Cc2ccnn2C1	18430627	571768501	/nfs/dbraw/zinc/76/85/01/571768501.db2.gz	KUQCFDTUQBPDBH-ZCFIWIBFSA-N	0	0	133.154	0.579	10	30		ACEERN
N#CC1Cc2n[nH]nc2C1	18431925	571768540	/nfs/dbraw/zinc/76/85/40/571768540.db2.gz	XQSQUGCGGOQIKE-UHFFFAOYSA-N	0	0	134.142	0.043	10	30		ACEERN
N#Cc1cc2n(c1)CCO2	18482571	571768632	/nfs/dbraw/zinc/76/86/32/571768632.db2.gz	KBVHQGNBVZSLJZ-UHFFFAOYSA-N	0	0	134.138	0.752	10	30		ACEERN
N#C[C@H]1Cc2oncc2N1	18488789	571768657	/nfs/dbraw/zinc/76/86/57/571768657.db2.gz	JSRMOQBEOMJLAU-SCSAIBSYSA-N	0	0	135.126	0.535	10	30		ACEERN
N#CCCn1ncc(CCCO)c1N	71025792	571768698	/nfs/dbraw/zinc/76/86/98/571768698.db2.gz	AVVQSUNCBQAQKN-UHFFFAOYSA-N	0	0	194.238	0.304	10	30		ACEERN
CCn1cnc(O)c1C#N	19040840	571768775	/nfs/dbraw/zinc/76/87/75/571768775.db2.gz	NNXKFOJHHBLCAF-UHFFFAOYSA-N	0	0	137.142	0.480	10	30		ACEERN
CC1(C)COCC1=NN	319081030	571771747	/nfs/dbraw/zinc/77/17/47/571771747.db2.gz	PIWILJZPLFYGNA-UHFFFAOYSA-N	0	0	128.175	0.358	10	30		ACEERN
CCn1nnc(C)c1C#N	19040952	571768817	/nfs/dbraw/zinc/76/88/17/571768817.db2.gz	BMMUYXHXBNFKAJ-UHFFFAOYSA-N	0	0	136.158	0.478	10	30		ACEERN
CCn1ncc(N)c1C#N	19040897	571768857	/nfs/dbraw/zinc/76/88/57/571768857.db2.gz	PBQASNDSMCUXRM-UHFFFAOYSA-N	0	0	136.158	0.357	10	30		ACEERN
N#Cc1ccccc1N1CC(O)C1	70798133	571768874	/nfs/dbraw/zinc/76/88/74/571768874.db2.gz	NLMAWIGNCOIKLO-UHFFFAOYSA-N	0	0	174.203	0.739	10	30		ACEERN
N#CC1=NCN(C2CC2)C1=O	18589745	571768890	/nfs/dbraw/zinc/76/88/90/571768890.db2.gz	PHJHIIAXLHHGGY-UHFFFAOYSA-N	0	0	149.153	0.795	10	30		ACEERN
N#Cc1cc2nc[nH]c2[nH]1	18492336	571768998	/nfs/dbraw/zinc/76/89/98/571768998.db2.gz	DAIHHEBVEXBOGW-UHFFFAOYSA-N	0	0	132.126	0.763	10	30		ACEERN
CC(C)(C)[C@H](CO)NC(=O)CS	394019393	571769040	/nfs/dbraw/zinc/76/90/40/571769040.db2.gz	JCJPUMDZZPTESL-LURJTMIESA-N	0	0	191.296	0.439	10	30		ACEERN
N#Cc1cn2c(n1)OCC2	18482618	571769196	/nfs/dbraw/zinc/76/91/96/571769196.db2.gz	RATICRDLNIJBGC-UHFFFAOYSA-N	0	0	135.126	0.147	10	30		ACEERN
C#C[C@H](NC(=O)OCCO)C(C)C	301004212	571769278	/nfs/dbraw/zinc/76/92/78/571769278.db2.gz	XPPLYWMUEALQNN-QMMMGPOBSA-N	0	0	185.223	0.363	10	30		ACEERN
N#C[C@H]1Cc2c[nH]nc2C1	18431916	571769310	/nfs/dbraw/zinc/76/93/10/571769310.db2.gz	BGAQVZHEXIOLFF-YFKPBYRVSA-N	0	0	133.154	0.648	10	30		ACEERN
N#Cc1cn2[nH]ccc2n1	18483369	571769321	/nfs/dbraw/zinc/76/93/21/571769321.db2.gz	WYRLSYVILNWSGO-UHFFFAOYSA-N	0	0	132.126	0.534	10	30		ACEERN
N#CCCNCCOC(F)F	398274602	571769323	/nfs/dbraw/zinc/76/93/23/571769323.db2.gz	IXYANTNFIMZAAW-UHFFFAOYSA-N	0	0	164.155	0.729	10	30		ACEERN
N#Cc1nc2c[nH][nH]c-2n1	18474622	571769332	/nfs/dbraw/zinc/76/93/32/571769332.db2.gz	QIVUCCKEOKXLQV-UHFFFAOYSA-N	0	0	133.114	0.158	10	30		ACEERN
N#C[C@@H]1Cc2ccnn2C1	18430626	571769369	/nfs/dbraw/zinc/76/93/69/571769369.db2.gz	KUQCFDTUQBPDBH-LURJTMIESA-N	0	0	133.154	0.579	10	30		ACEERN
C[C@@H](C#N)n1ccnn1	142188123	571769404	/nfs/dbraw/zinc/76/94/04/571769404.db2.gz	WXGIWVNCIDVJSU-YFKPBYRVSA-N	0	0	122.131	0.363	10	30		ACEERN
C=C(COC)[C@]1(O)COC[C@@H]1CC	710838496	571769717	/nfs/dbraw/zinc/76/97/17/571769717.db2.gz	KUJUTEPHDNJRNC-VHSXEESVSA-N	0	0	186.251	0.977	10	30		ACEERN
N#Cc1ccc(CN2CC(O)C2)cc1	70798053	571770071	/nfs/dbraw/zinc/77/00/71/571770071.db2.gz	MFGJUDQMDSNYLM-UHFFFAOYSA-N	0	0	188.230	0.735	10	30		ACEERN
CC[C@@H](C#N)C(=O)NCc1ncon1	231806826	571770198	/nfs/dbraw/zinc/77/01/98/571770198.db2.gz	QWWQLPXZAZFWGC-LURJTMIESA-N	0	0	194.194	0.236	10	30		ACEERN
O[C@@H]1CCC[C@@H]1C[C@@H]1CO1	19127587	571770367	/nfs/dbraw/zinc/77/03/67/571770367.db2.gz	WHDHCDCDJOYVNN-BWZBUEFSSA-N	0	0	142.198	0.936	10	30		ACEERN
C#C[C@@H](NC(=O)OCCO)C(C)C	301004210	571770461	/nfs/dbraw/zinc/77/04/61/571770461.db2.gz	XPPLYWMUEALQNN-MRVPVSSYSA-N	0	0	185.223	0.363	10	30		ACEERN
Cn1ncc2c(C#N)nccc21	142181440	571770592	/nfs/dbraw/zinc/77/05/92/571770592.db2.gz	JHLZOWCPYGSVEO-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
C=CCS(=O)(=O)NO[C@H](C)C=C	710841557	571770596	/nfs/dbraw/zinc/77/05/96/571770596.db2.gz	CZTGAPOHKYZJQP-SSDOTTSWSA-N	0	0	191.252	0.598	10	30		ACEERN
C=C(C)CC[NH2+][C@@H](COC)C(=O)[O-]	386738370	571770666	/nfs/dbraw/zinc/77/06/66/571770666.db2.gz	CUKJQEALNHDDRB-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
C#C[C@@H](O)C(C)(C)C(=O)CC	210971700	571770726	/nfs/dbraw/zinc/77/07/26/571770726.db2.gz	HMZWGOZBZUPJHJ-SSDOTTSWSA-N	0	0	154.209	0.986	10	30		ACEERN
Cc1nnc(SCCC=O)n1C	71084826	571770730	/nfs/dbraw/zinc/77/07/30/571770730.db2.gz	LCDBMGQFQHTEAP-UHFFFAOYSA-N	0	0	185.252	0.805	10	30		ACEERN
CCN(C)C(=O)[C@@H](C)N[C@@H](C)C#N	231852739	571770748	/nfs/dbraw/zinc/77/07/48/571770748.db2.gz	BCQDHUJLRCCIQT-JGVFFNPUSA-N	0	0	183.255	0.355	10	30		ACEERN
COc1onc(C)c1C#N	19057267	571770783	/nfs/dbraw/zinc/77/07/83/571770783.db2.gz	XGSSJTNZIQPCIG-UHFFFAOYSA-N	0	0	138.126	0.863	10	30		ACEERN
C=CCC1(CC=C)NC(=O)NC1=O	113255246	571770980	/nfs/dbraw/zinc/77/09/80/571770980.db2.gz	CKFGPXTYENSOEV-UHFFFAOYSA-N	0	0	180.207	0.717	10	30		ACEERN
CCC(=O)N(C)O	1482804	571771038	/nfs/dbraw/zinc/77/10/38/571771038.db2.gz	MQQVEFUFSUQVBA-UHFFFAOYSA-N	0	0	103.121	0.244	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)C(=O)N(C)CC	231852042	571771242	/nfs/dbraw/zinc/77/12/42/571771242.db2.gz	URMAFJLPWZJRJB-DTWKUNHWSA-N	0	0	197.282	0.745	10	30		ACEERN
CCC1OCC(=O)C1=O	59994377	571771533	/nfs/dbraw/zinc/77/15/33/571771533.db2.gz	GYLJADLTHUFDRR-UHFFFAOYSA-N	0	0	128.127	0.765	10	30	endogenous,in-man	ACEERN
CC[N+](C)(CC)C/C(=N/[O-])C(C)=O	38807134	571771610	/nfs/dbraw/zinc/77/16/10/571771610.db2.gz	QVNREFZRXWCNTD-UHFFFAOYSA-O	0	0	187.263	0.892	10	30		ACEERN
Cc1noc(C#N)c1C#N	19057494	571771649	/nfs/dbraw/zinc/77/16/49/571771649.db2.gz	SCKOKXAVSXQBJP-UHFFFAOYSA-N	0	0	133.110	0.726	10	30		ACEERN
C=C(COC)[C@@]1(O)COC[C@H]1CC	710838498	571771758	/nfs/dbraw/zinc/77/17/58/571771758.db2.gz	KUJUTEPHDNJRNC-ZJUUUORDSA-N	0	0	186.251	0.977	10	30		ACEERN
C#Cc1c(C=O)cnn1C	19054110	571771764	/nfs/dbraw/zinc/77/17/64/571771764.db2.gz	POASLSHXYIPKLS-UHFFFAOYSA-N	0	0	134.138	0.214	10	30		ACEERN
C=C(COC)[C@]1(O)COC[C@H]1CC	710838492	571771773	/nfs/dbraw/zinc/77/17/73/571771773.db2.gz	KUJUTEPHDNJRNC-NXEZZACHSA-N	0	0	186.251	0.977	10	30		ACEERN
CC(C)(O)[C@@H](C#N)/C=C\CO	18693485	571771833	/nfs/dbraw/zinc/77/18/33/571771833.db2.gz	BCYIPMWODXMNKH-KFOINNEUSA-N	0	0	155.197	0.446	10	30		ACEERN
Cc1noc(CO)c1C#N	19057206	571771876	/nfs/dbraw/zinc/77/18/76/571771876.db2.gz	ZJOCMKMDNGKCFB-UHFFFAOYSA-N	0	0	138.126	0.347	10	30		ACEERN
C=CCS(=O)(=O)NO[C@@H](C)C=C	710841560	571771883	/nfs/dbraw/zinc/77/18/83/571771883.db2.gz	CZTGAPOHKYZJQP-ZETCQYMHSA-N	0	0	191.252	0.598	10	30		ACEERN
CC[C@@H](C#N)NCCc1nncn1C	70960394	571771948	/nfs/dbraw/zinc/77/19/48/571771948.db2.gz	LQMIRXDXNPRERC-QMMMGPOBSA-N	0	0	193.254	0.249	10	30		ACEERN
CC(C)(C)[C@H](C=O)OCCO	18685741	571772412	/nfs/dbraw/zinc/77/24/12/571772412.db2.gz	AGVXZKIPKDEMQH-ZETCQYMHSA-N	0	0	160.213	0.609	10	30		ACEERN
CC(C)(C)[C@@H](C=O)OCCO	18685743	571772420	/nfs/dbraw/zinc/77/24/20/571772420.db2.gz	AGVXZKIPKDEMQH-SSDOTTSWSA-N	0	0	160.213	0.609	10	30		ACEERN
CCOC(=O)[C@H](C#N)NC(=O)C(C)C	144114637	571772452	/nfs/dbraw/zinc/77/24/52/571772452.db2.gz	PECQKJHUVSJFNI-ZETCQYMHSA-N	0	0	198.222	0.214	10	30		ACEERN
C=C(COCC)[C@H](O)[C@@H](O)CC	387484922	571772496	/nfs/dbraw/zinc/77/24/96/571772496.db2.gz	XCSCDPBUCKRUCL-IUCAKERBSA-N	0	0	174.240	0.711	10	30		ACEERN
Cc1noc(C=O)c1C#N	19057492	571772680	/nfs/dbraw/zinc/77/26/80/571772680.db2.gz	BBEWTXNQMBUORT-UHFFFAOYSA-N	0	0	136.110	0.667	10	30		ACEERN
CC(C)(O)[C@H](C#N)/C=C\CO	18693483	571772688	/nfs/dbraw/zinc/77/26/88/571772688.db2.gz	BCYIPMWODXMNKH-AVALRIAPSA-N	0	0	155.197	0.446	10	30		ACEERN
CC#CCC#CCCO	196098033	571772786	/nfs/dbraw/zinc/77/27/86/571772786.db2.gz	BUZMUNXHSSAEME-UHFFFAOYSA-N	0	0	122.167	0.786	10	30		ACEERN
C=CCO[C@H](C)Cn1cnc(N)n1	387484939	571772866	/nfs/dbraw/zinc/77/28/66/571772866.db2.gz	DMLLRGQZGUHION-SSDOTTSWSA-N	0	0	182.227	0.282	10	30		ACEERN
C=CCO[C@@H](C)Cn1cnc(N)n1	387484940	571772919	/nfs/dbraw/zinc/77/29/19/571772919.db2.gz	DMLLRGQZGUHION-ZETCQYMHSA-N	0	0	182.227	0.282	10	30		ACEERN
C=C(CO)C1=CC(=O)C(C)(C)O1	1568895	571774287	/nfs/dbraw/zinc/77/42/87/571774287.db2.gz	OJMFTZQFNWZUCT-UHFFFAOYSA-N	0	0	168.192	0.797	10	30		ACEERN
C[P+](C)(C)CC(=O)[O-]	26723597	571773194	/nfs/dbraw/zinc/77/31/94/571773194.db2.gz	UINWYWRMWREONS-UHFFFAOYSA-O	0	0	135.123	0.978	10	30		ACEERN
C=C(C[NH2+]CC)C(=O)[O-]	116766281	571773413	/nfs/dbraw/zinc/77/34/13/571773413.db2.gz	KSDJNJMZXLCKNE-UHFFFAOYSA-N	0	0	129.159	0.237	10	30		ACEERN
N#Cc1onc2c1CCOC2	24732471	571774113	/nfs/dbraw/zinc/77/41/13/571774113.db2.gz	YKDABZHZDKIVPJ-UHFFFAOYSA-N	0	0	150.137	0.619	10	30		ACEERN
C[NH+](C)[C@@H]1CCC(=O)C=C1[O-]	100207004	571774264	/nfs/dbraw/zinc/77/42/64/571774264.db2.gz	NZFZOGIXNCDVJM-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
N#Cc1cccnc1ON	39051254	571774406	/nfs/dbraw/zinc/77/44/06/571774406.db2.gz	AJFGYXLYMZCMQK-UHFFFAOYSA-N	0	0	135.126	0.206	10	30		ACEERN
N#Cc1onc2ncncc12	24739720	571774446	/nfs/dbraw/zinc/77/44/46/571774446.db2.gz	BLFJYCYAIILGCL-UHFFFAOYSA-N	0	0	146.109	0.489	10	30		ACEERN
C=C1C=CC1=O	1558090	571774531	/nfs/dbraw/zinc/77/45/31/571774531.db2.gz	PHGJRTYYDHBDDD-UHFFFAOYSA-N	0	0	80.086	0.682	10	30		ACEERN
C[C@@H]1N=C2CC(=O)C(=O)C=C2[C@H]1O	26941881	571774753	/nfs/dbraw/zinc/77/47/53/571774753.db2.gz	GMQLCMNNJWEWDB-IGJIYHIXSA-N	0	0	179.175	0.141	10	30		ACEERN
C[C@@H]1CC(=NO)CO1	401377212	571775138	/nfs/dbraw/zinc/77/51/38/571775138.db2.gz	AFYNLNUITNTGAC-SCSAIBSYSA-N	0	0	115.132	0.625	10	30		ACEERN
Cc1ccnc2c(C#N)cnn12	19414075	571775194	/nfs/dbraw/zinc/77/51/94/571775194.db2.gz	CAAUPRLWSSUHHE-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
C=C(COC)[C@@H](O)[C@@H](CC)OC	386770460	571775239	/nfs/dbraw/zinc/77/52/39/571775239.db2.gz	JSMDRNNGMVGWPH-RKDXNWHRSA-N	0	0	174.240	0.975	10	30		ACEERN
CC(=O)OCC1=CCCC1=O	1568569	571775274	/nfs/dbraw/zinc/77/52/74/571775274.db2.gz	MHWXKGIHXXOELI-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
C[C@@H]1N=C2CC(=O)C(=O)C=C2[C@@H]1O	26941867	571775578	/nfs/dbraw/zinc/77/55/78/571775578.db2.gz	GMQLCMNNJWEWDB-AJAUBTJJSA-N	0	0	179.175	0.141	10	30		ACEERN
C[C@H]1CC(=NO)CO1	401377197	571775281	/nfs/dbraw/zinc/77/52/81/571775281.db2.gz	AFYNLNUITNTGAC-BYPYZUCNSA-N	0	0	115.132	0.625	10	30		ACEERN
COc1cc([C@H](N)C#N)ncn1	142679403	571775477	/nfs/dbraw/zinc/77/54/77/571775477.db2.gz	CFBGPYHFXXGUMS-RXMQYKEDSA-N	0	0	164.168	0.009	10	30		ACEERN
C=C[C@H](C(=O)OC)n1cncn1	301005319	571775546	/nfs/dbraw/zinc/77/55/46/571775546.db2.gz	LFYYICKZYJERMG-ZCFIWIBFSA-N	0	0	167.168	0.178	10	30		ACEERN
C#C/C=C(/C)[C@H](C)O	39038034	571775550	/nfs/dbraw/zinc/77/55/50/571775550.db2.gz	YTGIVTQGVNJJKM-RBSILHGTSA-N	0	0	110.156	0.947	10	30		ACEERN
C=C(CO)C(=O)OCCCC	39038296	571775722	/nfs/dbraw/zinc/77/57/22/571775722.db2.gz	LSURRKWOANERMF-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
CCCCNC(=O)OC[C@@H]1CO1	220644754	571776050	/nfs/dbraw/zinc/77/60/50/571776050.db2.gz	BHVFOAHTKFQKBJ-ZETCQYMHSA-N	0	0	173.212	0.912	10	30		ACEERN
N#Cc1onc2c1CNCC2	24732482	571776475	/nfs/dbraw/zinc/77/64/75/571776475.db2.gz	CILFLOFSYBBDPE-UHFFFAOYSA-N	0	0	149.153	0.192	10	30		ACEERN
CN(C)/N=C/C(=O)C(F)(F)F	116800608	571776539	/nfs/dbraw/zinc/77/65/39/571776539.db2.gz	WXMQWLKCVVKWSD-YCRREMRBSA-N	0	0	168.118	0.665	10	30		ACEERN
C=C[C@H](SC[C@H](C)[NH3+])C(=O)[O-]	301007186	571776597	/nfs/dbraw/zinc/77/65/97/571776597.db2.gz	LLHUXEDWZAPXCD-WDSKDSINSA-N	0	0	175.253	0.706	10	30		ACEERN
CN(C)[C@@]1(C#N)CCSC1	37355057	571776726	/nfs/dbraw/zinc/77/67/26/571776726.db2.gz	QSIVSTOQROQANW-SSDOTTSWSA-N	0	0	156.254	0.947	10	30		ACEERN
C[C@H]1N=C2CC(=O)C(=O)C=C2[C@H]1O	26941888	571776757	/nfs/dbraw/zinc/77/67/57/571776757.db2.gz	GMQLCMNNJWEWDB-MOFOKWOHSA-N	0	0	179.175	0.141	10	30		ACEERN
CCOC(=O)[C@H]1C/C(=N/O)CCO1	221068039	571776777	/nfs/dbraw/zinc/77/67/77/571776777.db2.gz	FKFURYVLKSLZAH-TUOMEMKJSA-N	0	0	187.195	0.559	10	30		ACEERN
CC(=NN)C(F)(F)F	687721641	571776805	/nfs/dbraw/zinc/77/68/05/571776805.db2.gz	ZBDUTZMCNYPZLS-UHFFFAOYSA-N	0	0	126.081	0.883	10	30		ACEERN
CN(C)[C@]1(C#N)CN2CCC1CC2	37354762	571776824	/nfs/dbraw/zinc/77/68/24/571776824.db2.gz	HULAKNJGEGKPHH-SNVBAGLBSA-N	0	0	179.267	0.536	10	30		ACEERN
C=CCO[C@H](CO)[C@H](O)/C=C/C	38995944	571776883	/nfs/dbraw/zinc/77/68/83/571776883.db2.gz	FLADGUUTBWMKIE-ZZDZINKYSA-N	0	0	172.224	0.487	10	30		ACEERN
N#Cc1onc2c1COCC2	24732494	571776993	/nfs/dbraw/zinc/77/69/93/571776993.db2.gz	FJAIVSJVCIJCLZ-UHFFFAOYSA-N	0	0	150.137	0.619	10	30		ACEERN
CC(=NN)c1ccncn1	319083106	571777003	/nfs/dbraw/zinc/77/70/03/571777003.db2.gz	POGLHAGNBMJDDH-UHFFFAOYSA-N	0	0	136.158	0.159	10	30		ACEERN
COCC#CC[N@@H+]1CC[C@](C)(CO)C1	687721319	571777021	/nfs/dbraw/zinc/77/70/21/571777021.db2.gz	YAIVMQZYVVJFMI-NSHDSACASA-N	0	0	197.278	0.341	10	30		ACEERN
C[C@@H](C#N)NCCOC(F)F	398289686	571777045	/nfs/dbraw/zinc/77/70/45/571777045.db2.gz	XUWHUFMQPPEBQK-YFKPBYRVSA-N	0	0	164.155	0.727	10	30		ACEERN
C[C@H]1CCC(=O)C(=C2NCCN2)C1	1616480	571777049	/nfs/dbraw/zinc/77/70/49/571777049.db2.gz	IIOARFBWYRFJPN-ZETCQYMHSA-N	0	0	180.251	0.780	10	30		ACEERN
COCC#CC[N@@H+]1CC[C@@](C)(CO)C1	687721318	571777059	/nfs/dbraw/zinc/77/70/59/571777059.db2.gz	YAIVMQZYVVJFMI-LLVKDONJSA-N	0	0	197.278	0.341	10	30		ACEERN
CC#C[C@]1(O)CCCC[C@H]1O	1613140	571777134	/nfs/dbraw/zinc/77/71/34/571777134.db2.gz	GGYHEENUGUTBLK-BDAKNGLRSA-N	0	0	154.209	0.676	10	30		ACEERN
C=C[C@H](SC[C@@H](C)[NH3+])C(=O)[O-]	301007185	571777196	/nfs/dbraw/zinc/77/71/96/571777196.db2.gz	LLHUXEDWZAPXCD-RITPCOANSA-N	0	0	175.253	0.706	10	30		ACEERN
C=C[C@@H](C(=O)OC)n1cncn1	301005318	571777201	/nfs/dbraw/zinc/77/72/01/571777201.db2.gz	LFYYICKZYJERMG-LURJTMIESA-N	0	0	167.168	0.178	10	30		ACEERN
CN(C)[C@H](C#N)[C@H]1CCOC1	37354784	571777236	/nfs/dbraw/zinc/77/72/36/571777236.db2.gz	MCAQZNTVAHQRPI-JGVFFNPUSA-N	0	0	154.213	0.477	10	30		ACEERN
CN(C)[C@]1(C#N)CCSC1	37355055	571777247	/nfs/dbraw/zinc/77/72/47/571777247.db2.gz	QSIVSTOQROQANW-ZETCQYMHSA-N	0	0	156.254	0.947	10	30		ACEERN
CC[C@@H](C)[C@H](C#N)C(N)=O	1639653	571777435	/nfs/dbraw/zinc/77/74/35/571777435.db2.gz	WHCGHUWFIJPVID-RITPCOANSA-N	0	0	140.186	0.658	10	30		ACEERN
CN(C)[C@H](C#N)[C@@H]1CCOC1	37354780	571777445	/nfs/dbraw/zinc/77/74/45/571777445.db2.gz	MCAQZNTVAHQRPI-HTQZYQBOSA-N	0	0	154.213	0.477	10	30		ACEERN
CN(C)/N=C\C(=O)C(F)(F)F	116800610	571777473	/nfs/dbraw/zinc/77/74/73/571777473.db2.gz	WXMQWLKCVVKWSD-OQFOIZHKSA-N	0	0	168.118	0.665	10	30		ACEERN
C=C[C@@H](SC[C@@H](C)[NH3+])C(=O)[O-]	301007182	571777526	/nfs/dbraw/zinc/77/75/26/571777526.db2.gz	LLHUXEDWZAPXCD-PHDIDXHHSA-N	0	0	175.253	0.706	10	30		ACEERN
C=C[C@@H]1OC(=O)C=C[C@@H]1O	220696175	571777571	/nfs/dbraw/zinc/77/75/71/571777571.db2.gz	WJRTVNDKIIZZLW-WDSKDSINSA-N	0	0	140.138	0.015	10	30		ACEERN
C#CC/C=C(/F)[C@H](O)C#C	142774390	571777652	/nfs/dbraw/zinc/77/76/52/571777652.db2.gz	INDCGPPVPZFMIQ-HYDMIIDASA-N	0	0	138.141	0.857	10	30		ACEERN
CC[C@H](C)[C@@H](C#N)C(N)=O	1639652	571777674	/nfs/dbraw/zinc/77/76/74/571777674.db2.gz	WHCGHUWFIJPVID-NTSWFWBYSA-N	0	0	140.186	0.658	10	30		ACEERN
CN(C)[C@@]1(C#N)CN2CCC1CC2	37354764	571777725	/nfs/dbraw/zinc/77/77/25/571777725.db2.gz	HULAKNJGEGKPHH-JTQLQIEISA-N	0	0	179.267	0.536	10	30		ACEERN
C#CCC(C)(CO)CO	3612758	571777752	/nfs/dbraw/zinc/77/77/52/571777752.db2.gz	CEIDCILOVCXUFB-UHFFFAOYSA-N	0	0	128.171	0.001	10	30		ACEERN
CC[C@H](C)[C@H](C#N)C(N)=O	1639654	571777933	/nfs/dbraw/zinc/77/79/33/571777933.db2.gz	WHCGHUWFIJPVID-WDSKDSINSA-N	0	0	140.186	0.658	10	30		ACEERN
CNN=Cc1ccc(O)c(OC)c1	1635831	571778019	/nfs/dbraw/zinc/77/80/19/571778019.db2.gz	VRBYMEIKQBJABK-IZZDOVSWSA-N	0	0	180.207	0.954	10	30		ACEERN
C=C[C@@H](COC)NC(=O)[C@H]1C[C@@H]1C	393522170	571778062	/nfs/dbraw/zinc/77/80/62/571778062.db2.gz	PNSQNAJNVMANDL-CIUDSAMLSA-N	0	0	183.251	0.960	10	30		ACEERN
N#CCN(CC#N)c1cnc(C#N)cn1	71178693	571778129	/nfs/dbraw/zinc/77/81/29/571778129.db2.gz	FMRAQBIXGQTBMW-UHFFFAOYSA-N	0	0	198.189	0.202	10	30		ACEERN
C#CCCC(=O)[C@H](O)CC	233893038	571778730	/nfs/dbraw/zinc/77/87/30/571778730.db2.gz	XAUWNFWGGGTZSM-SSDOTTSWSA-N	0	0	140.182	0.740	10	30		ACEERN
CN1[C@@H]2C(=O)C=C[C@H]1C[C@@H]2C#N	1636237	571778750	/nfs/dbraw/zinc/77/87/50/571778750.db2.gz	KBTKKJKGYHXAOU-FJXKBIBVSA-N	0	0	162.192	0.338	10	30		ACEERN
C#CCC[C@H](O)c1cc(OC)n(C)n1	301008193	571778771	/nfs/dbraw/zinc/77/87/71/571778771.db2.gz	ZMSVRFLMKZIEFC-VIFPVBQESA-N	0	0	194.234	0.876	10	30		ACEERN
C#C[C@H](O)CCC(=O)OC(C)C	39074467	571778791	/nfs/dbraw/zinc/77/87/91/571778791.db2.gz	IMLDACNBRYXTGJ-QMMMGPOBSA-N	0	0	170.208	0.712	10	30		ACEERN
C#C[C@H](O)[C@](C)(CC)OC	234144775	571778815	/nfs/dbraw/zinc/77/88/15/571778815.db2.gz	LYFXPHAZOUFKKO-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
O=C1CCCC1=C1NCCCN1	1616475	571778979	/nfs/dbraw/zinc/77/89/79/571778979.db2.gz	YSQYQWLOBMDKKU-UHFFFAOYSA-N	0	0	166.224	0.534	10	30		ACEERN
C=CCC(=O)[C@H](O)CC	233893027	571779403	/nfs/dbraw/zinc/77/94/03/571779403.db2.gz	OZWRUFUURXJBJR-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C[NH2+][C@@]1(C)CCCOC1)C(=O)[O-]	235703970	571779684	/nfs/dbraw/zinc/77/96/84/571779684.db2.gz	YNHMGDHBQLYKBL-JTQLQIEISA-N	0	0	199.250	0.786	10	30		ACEERN
C=C[C@@H](OCCOCC)C(=O)OC	301009261	571779688	/nfs/dbraw/zinc/77/96/88/571779688.db2.gz	LSJULZGMRYMIBT-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
C#CCC[C@@H](O)c1cc(OC)n(C)n1	301008191	571779758	/nfs/dbraw/zinc/77/97/58/571779758.db2.gz	ZMSVRFLMKZIEFC-SECBINFHSA-N	0	0	194.234	0.876	10	30		ACEERN
CCCC#CC#CCO	116812039	571780159	/nfs/dbraw/zinc/78/01/59/571780159.db2.gz	PUNKSSQRCRFUER-UHFFFAOYSA-N	0	0	122.167	0.786	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)C(=O)N(C)CC	231852043	571780358	/nfs/dbraw/zinc/78/03/58/571780358.db2.gz	URMAFJLPWZJRJB-BDAKNGLRSA-N	0	0	197.282	0.745	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCO[C@@H]1CC	234141816	571780376	/nfs/dbraw/zinc/78/03/76/571780376.db2.gz	QKEGWPIOWOAPQT-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C=CCN(CC=C)C(=O)NO	39080816	571780584	/nfs/dbraw/zinc/78/05/84/571780584.db2.gz	XGNAWACMEMZRLL-UHFFFAOYSA-N	0	0	156.185	0.759	10	30		ACEERN
Cn1nccc1/C=N/O	116845633	571780782	/nfs/dbraw/zinc/78/07/82/571780782.db2.gz	KGEALGONKDGWHH-QPJJXVBHSA-N	0	0	125.131	0.228	10	30		ACEERN
C=C(C[NH2+][C@@]1(C)CCOC1)C(=O)[O-]	235703984	571781259	/nfs/dbraw/zinc/78/12/59/571781259.db2.gz	VYAGGEQWAPBJKR-VIFPVBQESA-N	0	0	185.223	0.396	10	30		ACEERN
C=C1C(C(C)=O)C(=O)N[C@@]1(C)OCC	27309801	571781232	/nfs/dbraw/zinc/78/12/32/571781232.db2.gz	AIQFMAVSCVUCNZ-JTQLQIEISA-N	0	0	197.234	0.774	10	30		ACEERN
C=C[C@H](OCCOCC)C(=O)OC	301009263	571781374	/nfs/dbraw/zinc/78/13/74/571781374.db2.gz	LSJULZGMRYMIBT-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
CCN(/C=C\C(=O)OC)CCC#N	211621525	571781576	/nfs/dbraw/zinc/78/15/76/571781576.db2.gz	FDUMDNVSNAIXRT-YVMONPNESA-N	0	0	182.223	0.909	10	30		ACEERN
CC#CCC[C@H](O)[C@H](O)CC	233896729	571782080	/nfs/dbraw/zinc/78/20/80/571782080.db2.gz	YTONUQNUYNBGCR-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
C#C[C@@H](O)[C@](C)(CC)OC	234149520	571782227	/nfs/dbraw/zinc/78/22/27/571782227.db2.gz	LYFXPHAZOUFKKO-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@@H]([NH2+]C[C@H](O)CC(=O)[O-])C(C)C	301010073	571783403	/nfs/dbraw/zinc/78/34/03/571783403.db2.gz	YQGCLGKUSGKJHK-RKDXNWHRSA-N	0	0	199.250	0.069	10	30		ACEERN
C=C[C@@H](C)ON[C@H](C=C)C(=O)OC	401082673	571782592	/nfs/dbraw/zinc/78/25/92/571782592.db2.gz	WXBYNGCOCLBCNN-HTQZYQBOSA-N	0	0	185.223	0.810	10	30		ACEERN
C=C(C(=O)OC(C)C)[C@@H](C)O	140227000	571782668	/nfs/dbraw/zinc/78/26/68/571782668.db2.gz	GWUOBKPBUCNEHB-SSDOTTSWSA-N	0	0	158.197	0.875	10	30		ACEERN
C#C[C@H]([NH2+]C[C@@H](O)CC(=O)[O-])C(C)C	301010072	571782674	/nfs/dbraw/zinc/78/26/74/571782674.db2.gz	YQGCLGKUSGKJHK-IUCAKERBSA-N	0	0	199.250	0.069	10	30		ACEERN
CCCC[C@@H](C#N)C(N)=O	1724264	571782909	/nfs/dbraw/zinc/78/29/09/571782909.db2.gz	MVBPEEDHRGVICS-LURJTMIESA-N	0	0	140.186	0.802	10	30		ACEERN
C#C[C@@H]([NH2+]C[C@@H](O)CC(=O)[O-])C(C)C	301010070	571782977	/nfs/dbraw/zinc/78/29/77/571782977.db2.gz	YQGCLGKUSGKJHK-DTWKUNHWSA-N	0	0	199.250	0.069	10	30		ACEERN
CNC(=O)On1cccc1C#N	1768029	571783033	/nfs/dbraw/zinc/78/30/33/571783033.db2.gz	LZDGWOQSYXGNEV-UHFFFAOYSA-N	0	0	165.152	0.128	10	30		ACEERN
CC(C)NC(N=O)NC(C)C	27426633	571783243	/nfs/dbraw/zinc/78/32/43/571783243.db2.gz	VIJLEVADIQUTCM-UHFFFAOYSA-N	0	0	159.233	0.728	10	30		ACEERN
C#C[C@H]([NH2+]C[C@H](O)CC(=O)[O-])C(C)C	301010069	571783492	/nfs/dbraw/zinc/78/34/92/571783492.db2.gz	YQGCLGKUSGKJHK-BDAKNGLRSA-N	0	0	199.250	0.069	10	30		ACEERN
CCn1nc(C)c(N)c1C#N	39048696	571783611	/nfs/dbraw/zinc/78/36/11/571783611.db2.gz	OZHZGLSRKJEDMM-UHFFFAOYSA-N	0	0	150.185	0.665	10	30		ACEERN
C[C@@H]1C(=O)C=C(O)C1=O	1761600	571783808	/nfs/dbraw/zinc/78/38/08/571783808.db2.gz	RWZXLHSJWJLRSH-GSVOUGTGSA-N	0	0	126.111	0.216	10	30		ACEERN
CCCn1cnc(C#N)c1N	39048581	571783850	/nfs/dbraw/zinc/78/38/50/571783850.db2.gz	VHIKQQPQPJJVDL-UHFFFAOYSA-N	0	0	150.185	0.747	10	30		ACEERN
C=C(C[NH2+][C@H]1CCO[C@H]1C)C(=O)[O-]	235343430	571783851	/nfs/dbraw/zinc/78/38/51/571783851.db2.gz	BSTJBKVODMTZKG-YUMQZZPRSA-N	0	0	185.223	0.394	10	30		ACEERN
CCC[C@H](NC=O)N(O)[C@H](C#N)CC	143099274	571783867	/nfs/dbraw/zinc/78/38/67/571783867.db2.gz	QYBNYSBCKQPUIZ-DTWKUNHWSA-N	0	0	199.254	0.852	10	30		ACEERN
C#CCC[C@H](O)[C@H](O)CC	233896727	571783984	/nfs/dbraw/zinc/78/39/84/571783984.db2.gz	FFFOSXXKTTWZNV-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
O/N=C1/CCCC[C@H]1O	140107569	571784103	/nfs/dbraw/zinc/78/41/03/571784103.db2.gz	XIRFCTIUDYUXOF-XOQWBGJWSA-N	0	0	129.159	0.752	10	30		ACEERN
CC(C)(C)/C=N/NS(C)(=O)=O	1715545	571784140	/nfs/dbraw/zinc/78/41/40/571784140.db2.gz	XJSFQQBCBKDCLD-FNORWQNLSA-N	0	0	178.257	0.568	10	30		ACEERN
C=CCN[C@@H](C=C)C(=O)OC	301011561	571786566	/nfs/dbraw/zinc/78/65/66/571786566.db2.gz	GHYVBYDDSAOVTB-ZETCQYMHSA-N	0	0	155.197	0.490	10	30		ACEERN
C=C[C@@H](N[C@]1(C)CCOC1)C(=O)OC	301013614	571784295	/nfs/dbraw/zinc/78/42/95/571784295.db2.gz	HEWPIQOUKVOQQF-PSASIEDQSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@H](NCC[C@@H](C)O)C(=O)OC	301011501	571784483	/nfs/dbraw/zinc/78/44/83/571784483.db2.gz	GFVKPXHCSIYINB-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
COCCN[C@@]1(C#N)CCOC[C@@H]1C	301012309	571784575	/nfs/dbraw/zinc/78/45/75/571784575.db2.gz	MDFCWORDKCBDCD-VHSXEESVSA-N	0	0	198.266	0.541	10	30		ACEERN
O/N=C1/CCCC[C@@H]1O	140107427	571784923	/nfs/dbraw/zinc/78/49/23/571784923.db2.gz	XIRFCTIUDYUXOF-ZHURGCMGSA-N	0	0	129.159	0.752	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@H](C)CC#N	301011607	571785024	/nfs/dbraw/zinc/78/50/24/571785024.db2.gz	GILILDCWXZXCIE-RKDXNWHRSA-N	0	0	196.250	0.948	10	30		ACEERN
C=CC[NH2+][C@@H]1CC(=O)N(C)C(=O)N1C	140155831	571785046	/nfs/dbraw/zinc/78/50/46/571785046.db2.gz	LDRVJNLZDQATCF-ZETCQYMHSA-N	0	0	197.238	0.002	10	30		ACEERN
C=C[C@H](NC[C@H](O)C1CC1)C(=O)OC	301013682	571785059	/nfs/dbraw/zinc/78/50/59/571785059.db2.gz	HIAQQRCZYAMXNX-IUCAKERBSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@@H](C)CC#N	301011603	571785061	/nfs/dbraw/zinc/78/50/61/571785061.db2.gz	GILILDCWXZXCIE-DTWKUNHWSA-N	0	0	196.250	0.948	10	30		ACEERN
CC[C@@](C)(C#N)OCCO	234174533	571785218	/nfs/dbraw/zinc/78/52/18/571785218.db2.gz	WMUZEVMGXFYNRA-ZETCQYMHSA-N	0	0	143.186	0.688	10	30		ACEERN
C=C[C@@H](N[C@@]1(C)CCOC1)C(=O)OC	301013615	571785269	/nfs/dbraw/zinc/78/52/69/571785269.db2.gz	HEWPIQOUKVOQQF-SCZZXKLOSA-N	0	0	199.250	0.483	10	30		ACEERN
COCCN[C@]1(C#N)CCOC[C@H]1C	301012312	571785465	/nfs/dbraw/zinc/78/54/65/571785465.db2.gz	MDFCWORDKCBDCD-ZJUUUORDSA-N	0	0	198.266	0.541	10	30		ACEERN
C=C(C)C[C@@H](O)[C@@H](F)CO	140180589	571785564	/nfs/dbraw/zinc/78/55/64/571785564.db2.gz	USKVERHPXPMRET-NKWVEPMBSA-N	0	0	148.177	0.644	10	30		ACEERN
C=CC[C@](C)(NC(C)=O)C(=O)OC	39126071	571785788	/nfs/dbraw/zinc/78/57/88/571785788.db2.gz	ODNITZCLSICQLV-VIFPVBQESA-N	0	0	185.223	0.630	10	30		ACEERN
C=C[C@H](N[C@@]1(C)CCOC1)C(=O)OC	301013618	571785806	/nfs/dbraw/zinc/78/58/06/571785806.db2.gz	HEWPIQOUKVOQQF-WPRPVWTQSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@@H](C)CC#N	301011605	571785874	/nfs/dbraw/zinc/78/58/74/571785874.db2.gz	GILILDCWXZXCIE-IUCAKERBSA-N	0	0	196.250	0.948	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](CCO)C1CCC1	301013556	571785877	/nfs/dbraw/zinc/78/58/77/571785877.db2.gz	HCCYQCNDAGEVAF-SECBINFHSA-N	0	0	199.250	0.472	10	30		ACEERN
C=C[C@H](NC[C@@H](O)C1CC1)C(=O)OC	301013681	571785885	/nfs/dbraw/zinc/78/58/85/571785885.db2.gz	HIAQQRCZYAMXNX-DTWKUNHWSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-]	301014107	571785927	/nfs/dbraw/zinc/78/59/27/571785927.db2.gz	HIOYKEOJPANJHY-NKWVEPMBSA-N	0	0	171.196	0.004	10	30		ACEERN
C=C[C@@H](F)CO	140123687	571785946	/nfs/dbraw/zinc/78/59/46/571785946.db2.gz	BVGFHDJXKIXOAJ-SCSAIBSYSA-N	0	0	90.097	0.503	10	30		ACEERN
OC[C@@H]1C[C@H](S)CS1	140161440	571785994	/nfs/dbraw/zinc/78/59/94/571785994.db2.gz	DGERWMOHGRHITR-WHFBIAKZSA-N	0	0	150.268	0.783	10	30		ACEERN
c1nc(N=NCc2ccoc2)n[nH]1	379387056	571786102	/nfs/dbraw/zinc/78/61/02/571786102.db2.gz	ZUILSSGENGQQBZ-UHFFFAOYSA-N	0	0	177.167	0.844	10	30		ACEERN
C=CC[C@@H]1COC(=O)N1[C@H](C)CO	39148104	571786108	/nfs/dbraw/zinc/78/61/08/571786108.db2.gz	IGNWTVZLNMAFMG-HTQZYQBOSA-N	0	0	185.223	0.764	10	30		ACEERN
C=C[C@H](N[C@]1(C)CCOC1)C(=O)OC	301013617	571786129	/nfs/dbraw/zinc/78/61/29/571786129.db2.gz	HEWPIQOUKVOQQF-WCBMZHEXSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@H]([NH2+]Cc1ccncn1)C(=O)[O-]	301013657	571786166	/nfs/dbraw/zinc/78/61/66/571786166.db2.gz	HGLUAWFVADUYFI-QMMMGPOBSA-N	0	0	193.206	0.205	10	30		ACEERN
CCC1(O)C=CC(=O)C=C1	1860492	571786246	/nfs/dbraw/zinc/78/62/46/571786246.db2.gz	QFNSWCBCFCFPSG-UHFFFAOYSA-N	0	0	138.166	0.823	10	30		ACEERN
C=CCN[C@H](C=C)C(=O)OC	301011560	571786289	/nfs/dbraw/zinc/78/62/89/571786289.db2.gz	GHYVBYDDSAOVTB-SSDOTTSWSA-N	0	0	155.197	0.490	10	30		ACEERN
COCCCNC(=O)C[C@H](C)C#N	49805903	571786330	/nfs/dbraw/zinc/78/63/30/571786330.db2.gz	QXWVQXMCIZIWSP-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
OC[C@H]1C[C@@H](S)CS1	140161875	571786405	/nfs/dbraw/zinc/78/64/05/571786405.db2.gz	DGERWMOHGRHITR-RFZPGFLSSA-N	0	0	150.268	0.783	10	30		ACEERN
C=C[C@H](NOCC)C(=O)OC	301014100	571786600	/nfs/dbraw/zinc/78/66/00/571786600.db2.gz	HIOLJDOOACEOPQ-LURJTMIESA-N	0	0	159.185	0.255	10	30		ACEERN
COCCN[C@@]1(C#N)CCOC[C@H]1C	301012303	571786634	/nfs/dbraw/zinc/78/66/34/571786634.db2.gz	MDFCWORDKCBDCD-NXEZZACHSA-N	0	0	198.266	0.541	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@H](C)CC#N	301011601	571786639	/nfs/dbraw/zinc/78/66/39/571786639.db2.gz	GILILDCWXZXCIE-BDAKNGLRSA-N	0	0	196.250	0.948	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-]	301014106	571786661	/nfs/dbraw/zinc/78/66/61/571786661.db2.gz	HIOYKEOJPANJHY-BQBZGAKWSA-N	0	0	171.196	0.004	10	30		ACEERN
C=C[C@@H]([NH2+]Cc1ccncn1)C(=O)[O-]	301013656	571786662	/nfs/dbraw/zinc/78/66/62/571786662.db2.gz	HGLUAWFVADUYFI-MRVPVSSYSA-N	0	0	193.206	0.205	10	30		ACEERN
C=C[C@@H](NCC[C@H](C)O)C(=O)OC	301011500	571786761	/nfs/dbraw/zinc/78/67/61/571786761.db2.gz	GFVKPXHCSIYINB-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
CN(C)C=C1CCN=C1NC#N	1997260	571786799	/nfs/dbraw/zinc/78/67/99/571786799.db2.gz	MUSFFBRTUORQMT-FNORWQNLSA-N	0	0	164.212	0.305	10	30		ACEERN
COC(=O)CC(C)=O	100216847	571786822	/nfs/dbraw/zinc/78/68/22/571786822.db2.gz	IJRQPYDFQBLIDC-HWKANZROSA-N	0	0	116.116	0.621	10	30		ACEERN
C=C[C@@H](O)CCNC(=O)OCC	39138976	571786842	/nfs/dbraw/zinc/78/68/42/571786842.db2.gz	GJWSRSOKHCMVHN-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
COCCN[C@]1(C#N)CCOC[C@@H]1C	301012306	571786870	/nfs/dbraw/zinc/78/68/70/571786870.db2.gz	MDFCWORDKCBDCD-UWVGGRQHSA-N	0	0	198.266	0.541	10	30		ACEERN
C=C[C@H](NCC[C@H](C)O)C(=O)OC	301011502	571787054	/nfs/dbraw/zinc/78/70/54/571787054.db2.gz	GFVKPXHCSIYINB-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C#CCC[NH2+][C@@H](C=C)C(=O)[O-]	301013569	571787076	/nfs/dbraw/zinc/78/70/76/571787076.db2.gz	HCVRBNIKPQJVTG-ZETCQYMHSA-N	0	0	153.181	0.239	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=S)NC(C)C	140180335	571787079	/nfs/dbraw/zinc/78/70/79/571787079.db2.gz	LACASIWXLPEMDR-ZCFIWIBFSA-N	0	0	199.279	0.198	10	30		ACEERN
OC[C@@H]1C[C@@H](S)CS1	140161590	571787103	/nfs/dbraw/zinc/78/71/03/571787103.db2.gz	DGERWMOHGRHITR-UHNVWZDZSA-N	0	0	150.268	0.783	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](CCO)C1CCC1	301013557	571787114	/nfs/dbraw/zinc/78/71/14/571787114.db2.gz	HCCYQCNDAGEVAF-VIFPVBQESA-N	0	0	199.250	0.472	10	30		ACEERN
C#CCC[NH2+][C@H](C=C)C(=O)[O-]	301013568	571787214	/nfs/dbraw/zinc/78/72/14/571787214.db2.gz	HCVRBNIKPQJVTG-SSDOTTSWSA-N	0	0	153.181	0.239	10	30		ACEERN
C=C[C@@H](NOCC)C(=O)OC	301014101	571787234	/nfs/dbraw/zinc/78/72/34/571787234.db2.gz	HIOLJDOOACEOPQ-ZCFIWIBFSA-N	0	0	159.185	0.255	10	30		ACEERN
C=C(C)CN(C)C(=O)c1nonc1N	219297498	571787600	/nfs/dbraw/zinc/78/76/00/571787600.db2.gz	QPKMAYJMBDQHDM-UHFFFAOYSA-N	0	0	196.210	0.300	10	30		ACEERN
C=CCOC(=O)N1CC[C@](C)(O)C1	235712358	571787293	/nfs/dbraw/zinc/78/72/93/571787293.db2.gz	VIFLWQZETRWGSB-VIFPVBQESA-N	0	0	185.223	0.766	10	30		ACEERN
COCCCNC(=O)C[C@@H](C)C#N	49805904	571787608	/nfs/dbraw/zinc/78/76/08/571787608.db2.gz	QXWVQXMCIZIWSP-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
C#CCONC[C@@H]1CCCC[C@@H]1O	328146675	571787611	/nfs/dbraw/zinc/78/76/11/571787611.db2.gz	CHWLITQOIWWXTP-UWVGGRQHSA-N	0	0	183.251	0.692	10	30		ACEERN
C#CCOCN(OC)C(=O)OC	39138935	571787658	/nfs/dbraw/zinc/78/76/58/571787658.db2.gz	MFCPYMHONKQSIB-UHFFFAOYSA-N	0	0	173.168	0.224	10	30		ACEERN
COCC#CCN1C(=O)CC1(C)C	687801349	571787703	/nfs/dbraw/zinc/78/77/03/571787703.db2.gz	JMIRSKMZBGFICL-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
COCCCNC(=O)CCC#N	49804966	571787801	/nfs/dbraw/zinc/78/78/01/571787801.db2.gz	NFSDOIAQMCXTLS-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
CCOC(=O)C=CNC(N)=S	140132683	571787816	/nfs/dbraw/zinc/78/78/16/571787816.db2.gz	DAXFWCFVCZURKV-ONEGZZNKSA-N	0	0	174.225	0.308	10	30		ACEERN
CO[C@@H]1O[C@@H](C)C=CC1=O	140134964	571787878	/nfs/dbraw/zinc/78/78/78/571787878.db2.gz	WKTCVJIDCVAALD-CAHLUQPWSA-N	0	0	142.154	0.503	10	30		ACEERN
C=C[C@@H](CO)CC#N	140174375	571787927	/nfs/dbraw/zinc/78/79/27/571787927.db2.gz	OXELOHYJYGKKQZ-ZCFIWIBFSA-N	0	0	111.144	0.695	10	30		ACEERN
C=C[C@H](O)CCNC(=O)OCC	39138977	571787955	/nfs/dbraw/zinc/78/79/55/571787955.db2.gz	GJWSRSOKHCMVHN-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
OC[C@H]1C[C@H](S)CS1	140161746	571788108	/nfs/dbraw/zinc/78/81/08/571788108.db2.gz	DGERWMOHGRHITR-CRCLSJGQSA-N	0	0	150.268	0.783	10	30		ACEERN
C#CCCN(C)Cc1ncnn1C	687801377	571788195	/nfs/dbraw/zinc/78/81/95/571788195.db2.gz	MLNLSKGUKFMCPF-UHFFFAOYSA-N	0	0	178.239	0.270	10	30		ACEERN
C=CCOC(=O)CCCNC(C)=O	39125861	571788231	/nfs/dbraw/zinc/78/82/31/571788231.db2.gz	XREGFLSXFCZCAG-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#CCONC[C@H]1CCCC[C@H]1O	328146674	571788265	/nfs/dbraw/zinc/78/82/65/571788265.db2.gz	CHWLITQOIWWXTP-NXEZZACHSA-N	0	0	183.251	0.692	10	30		ACEERN
CC1(C)OC[C@@H](C#N)[C@]1(C)O	37633255	571791707	/nfs/dbraw/zinc/79/17/07/571791707.db2.gz	BJDCNFTXJUMDMO-SVRRBLITSA-N	0	0	155.197	0.686	10	30		ACEERN
Cc1nc(N)nc(SCC#N)c1N	2030755	571788484	/nfs/dbraw/zinc/78/84/84/571788484.db2.gz	JWQDUEXLTWKZHS-UHFFFAOYSA-N	0	0	195.251	0.565	10	30		ACEERN
CC1=C(C)/C(=N/O)NC1=O	37624913	571788525	/nfs/dbraw/zinc/78/85/25/571788525.db2.gz	HINVSWCYKQCUFU-UHFFFAOYSA-N	0	0	140.142	0.240	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](C)OCC)C(=O)[O-]	301016056	571789707	/nfs/dbraw/zinc/78/97/07/571789707.db2.gz	IFHIFTRUJARXCJ-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
CCOC(=O)C#CC(=O)C1CCC1	2002937	571788630	/nfs/dbraw/zinc/78/86/30/571788630.db2.gz	FCDUKTAAWQRJQG-UHFFFAOYSA-N	0	0	180.203	0.922	10	30		ACEERN
O=CCCNC(=O)c1ccco1	19780521	571788668	/nfs/dbraw/zinc/78/86/68/571788668.db2.gz	FJYHYAWDUHAWJB-UHFFFAOYSA-N	0	0	167.164	0.598	10	30		ACEERN
CC[N+](C)(CC)CC(=O)[O-]	27618986	571788808	/nfs/dbraw/zinc/78/88/08/571788808.db2.gz	FQXYFKQHFGHHCC-UHFFFAOYSA-O	0	0	146.210	0.557	10	30		ACEERN
C=C[C@H](NCCCCO)C(=O)OC	301015523	571790239	/nfs/dbraw/zinc/79/02/39/571790239.db2.gz	HYWCUMBZEYYOPM-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](C)OCC)C(=O)[O-]	301016059	571789073	/nfs/dbraw/zinc/78/90/73/571789073.db2.gz	IFHIFTRUJARXCJ-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H](C)OCC)C(=O)[O-]	301016057	571789087	/nfs/dbraw/zinc/78/90/87/571789087.db2.gz	IFHIFTRUJARXCJ-JGVFFNPUSA-N	0	0	187.239	0.640	10	30		ACEERN
C[C@H]1C(=O)C=C(O)C1=O	2037771	571789101	/nfs/dbraw/zinc/78/91/01/571789101.db2.gz	RWZXLHSJWJLRSH-VKHMYHEASA-N	0	0	126.111	0.216	10	30		ACEERN
O=CCCNC(=O)c1cccnc1	19780565	571789223	/nfs/dbraw/zinc/78/92/23/571789223.db2.gz	VPCWZQWRXKHOQU-UHFFFAOYSA-N	0	0	178.191	0.400	10	30		ACEERN
C=CCOC(=O)CF	2040643	571789331	/nfs/dbraw/zinc/78/93/31/571789331.db2.gz	KPJCWOXNYPYSPJ-UHFFFAOYSA-N	0	0	118.107	0.685	10	30		ACEERN
COC(=O)[C@@H]1CC=CC[C@H]1C=O	140220513	571789392	/nfs/dbraw/zinc/78/93/92/571789392.db2.gz	UVOUQDFBZQZUQN-JGVFFNPUSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C[C@@H](NCC[C@@H](C)O)C(=O)OC	301011499	571789469	/nfs/dbraw/zinc/78/94/69/571789469.db2.gz	GFVKPXHCSIYINB-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
C[C@@H]1COCC[C@]1(C#N)NCCCO	301015106	571790227	/nfs/dbraw/zinc/79/02/27/571790227.db2.gz	MNRVWQFDZFCCEU-NXEZZACHSA-N	0	0	198.266	0.277	10	30		ACEERN
O=CCCNC(=O)Cc1ccccc1	19780547	571789560	/nfs/dbraw/zinc/78/95/60/571789560.db2.gz	BCCHAYAYBSUKNO-UHFFFAOYSA-N	0	0	191.230	0.934	10	30		ACEERN
O=C1C=C(Cl)C(=O)C(CCO)=C1	140214419	571789582	/nfs/dbraw/zinc/78/95/82/571789582.db2.gz	IDYHPGHAZGYQLS-UHFFFAOYSA-N	0	0	186.594	0.570	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](C)OCC)C(=O)[O-]	301016058	571789587	/nfs/dbraw/zinc/78/95/87/571789587.db2.gz	IFHIFTRUJARXCJ-SFYZADRCSA-N	0	0	187.239	0.640	10	30		ACEERN
CCCCS(=O)(=O)NCCC=O	19780575	571789607	/nfs/dbraw/zinc/78/96/07/571789607.db2.gz	FIRWZZJESGHYEP-UHFFFAOYSA-N	0	0	193.268	0.295	10	30		ACEERN
C=C(C)CSc1nc(=O)[nH]n1C	140271862	571789681	/nfs/dbraw/zinc/78/96/81/571789681.db2.gz	LBDCSXYGOLUHBC-UHFFFAOYSA-N	0	0	185.252	0.777	10	30		ACEERN
O=C1C=C[C@@H]2OC(=O)C[C@@H]2C1	140232979	571789687	/nfs/dbraw/zinc/78/96/87/571789687.db2.gz	NCAYXDCJPMFDPB-FSPLSTOPSA-N	0	0	152.149	0.447	10	30		ACEERN
COC(=O)[C@H]1CC=CC[C@H]1C=O	140220671	571789668	/nfs/dbraw/zinc/78/96/68/571789668.db2.gz	UVOUQDFBZQZUQN-YUMQZZPRSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C(C)C[C@@]1(C=O)CO1	140148620	571789852	/nfs/dbraw/zinc/78/98/52/571789852.db2.gz	OIYGIMASSNNMSJ-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
CCCCC#Cc1c[nH]c(=O)nc1N	140203984	571789898	/nfs/dbraw/zinc/78/98/98/571789898.db2.gz	WFBPQIPZIJSURG-UHFFFAOYSA-N	0	0	191.234	0.894	10	30		ACEERN
O=C(C#CCO)OCc1ccccc1	140227838	571789957	/nfs/dbraw/zinc/78/99/57/571789957.db2.gz	YAZJEEAMPOYSMD-UHFFFAOYSA-N	0	0	190.198	0.726	10	30		ACEERN
C[C@H](C[C@@](C)(N)C#N)O[C@H]1CCOC1	687801544	571790361	/nfs/dbraw/zinc/79/03/61/571790361.db2.gz	OXONTAKFTNFDGN-KXUCPTDWSA-N	0	0	198.266	0.811	10	30		ACEERN
C[C@H](C[C@](C)(N)C#N)O[C@H]1CCOC1	687801545	571790379	/nfs/dbraw/zinc/79/03/79/571790379.db2.gz	OXONTAKFTNFDGN-UTLUCORTSA-N	0	0	198.266	0.811	10	30		ACEERN
C=C[C@@H](O)Cn1nnc2ccccc21	140221679	571790446	/nfs/dbraw/zinc/79/04/46/571790446.db2.gz	LWAZSPDCXXWJEY-MRVPVSSYSA-N	0	0	189.218	0.978	10	30		ACEERN
CC1(C)OC[C@H](C#N)[C@]1(C)O	37633259	571790490	/nfs/dbraw/zinc/79/04/90/571790490.db2.gz	BJDCNFTXJUMDMO-XPUUQOCRSA-N	0	0	155.197	0.686	10	30		ACEERN
CCc1nc(CC#N)no1	71495246	571790606	/nfs/dbraw/zinc/79/06/06/571790606.db2.gz	DUPALROSPSKKSJ-UHFFFAOYSA-N	0	0	137.142	0.698	10	30		ACEERN
C=C(C(=O)OC(C)C)[C@H](C)O	140227112	571790764	/nfs/dbraw/zinc/79/07/64/571790764.db2.gz	GWUOBKPBUCNEHB-ZETCQYMHSA-N	0	0	158.197	0.875	10	30		ACEERN
CCO[C@@H](C=O)CC=O	37631515	571790917	/nfs/dbraw/zinc/79/09/17/571790917.db2.gz	XKOUDHYPBQSSNE-ZCFIWIBFSA-N	0	0	130.143	0.179	10	30		ACEERN
O=CCCNC(=O)Cc1cccs1	19780546	571790930	/nfs/dbraw/zinc/79/09/30/571790930.db2.gz	MXANJBWJOCRRIR-UHFFFAOYSA-N	0	0	197.259	0.996	10	30		ACEERN
C=C(C)CN1C(=O)COC(=O)[C@@H]1C	687801188	571791712	/nfs/dbraw/zinc/79/17/12/571791712.db2.gz	ILSKZZPVTUCRFZ-ZETCQYMHSA-N	0	0	183.207	0.336	10	30		ACEERN
C[C@H](CC#N)N(C)[C@H]1CCNC1=O	687801232	571791139	/nfs/dbraw/zinc/79/11/39/571791139.db2.gz	DPWRYFQORRXBSE-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
CC(=O)NC=C(C(C)=O)C(C)=O	37638519	571791176	/nfs/dbraw/zinc/79/11/76/571791176.db2.gz	WWHUUJZREOPGRH-UHFFFAOYSA-N	0	0	169.180	0.184	10	30		ACEERN
COC(=O)[C@@H]1CC=CC[C@@H]1C=O	140220201	571791178	/nfs/dbraw/zinc/79/11/78/571791178.db2.gz	UVOUQDFBZQZUQN-HTQZYQBOSA-N	0	0	168.192	0.941	10	30		ACEERN
Cc1nnc(CN(C)[C@@H](C)C#N)o1	687801187	571791226	/nfs/dbraw/zinc/79/12/26/571791226.db2.gz	SFZZWRBOJMILPW-LURJTMIESA-N	0	0	180.211	0.722	10	30		ACEERN
CC[N+](C)(C)CC(=O)[O-]	27564397	571791256	/nfs/dbraw/zinc/79/12/56/571791256.db2.gz	QHOOUEYCLVTBPU-UHFFFAOYSA-O	0	0	132.183	0.167	10	30		ACEERN
C#CCCC(=O)NC[C@@]12COC[C@@H]1C2	689366254	571791322	/nfs/dbraw/zinc/79/13/22/571791322.db2.gz	VPLSWYZIATYDTN-ONGXEEELSA-N	0	0	193.246	0.553	10	30		ACEERN
COC(=O)[C@H]1CC=CC[C@@H]1C=O	140220348	571791544	/nfs/dbraw/zinc/79/15/44/571791544.db2.gz	UVOUQDFBZQZUQN-SFYZADRCSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C[C@H](O)Cn1nnc2ccccc21	140221563	571791560	/nfs/dbraw/zinc/79/15/60/571791560.db2.gz	LWAZSPDCXXWJEY-QMMMGPOBSA-N	0	0	189.218	0.978	10	30		ACEERN
Cc1ccc2c(n1)C(=O)C=C(N)C2=O	140217771	571791567	/nfs/dbraw/zinc/79/15/67/571791567.db2.gz	MUQPPNFVVXRPIU-UHFFFAOYSA-N	0	0	188.186	0.612	10	30		ACEERN
C=C[C@H](NCC(C)(C)O)C(=O)OC	301015510	571791672	/nfs/dbraw/zinc/79/16/72/571791672.db2.gz	HYDOYUZGWBRTSD-ZETCQYMHSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C(C)CN1C(=O)COC(=O)[C@H]1C	687801183	571791675	/nfs/dbraw/zinc/79/16/75/571791675.db2.gz	ILSKZZPVTUCRFZ-SSDOTTSWSA-N	0	0	183.207	0.336	10	30		ACEERN
C[C@H](CC#N)N(C)[C@@H]1CCNC1=O	687801230	571791738	/nfs/dbraw/zinc/79/17/38/571791738.db2.gz	DPWRYFQORRXBSE-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1COCC[C@]1(C#N)NCCCO	301015108	571791971	/nfs/dbraw/zinc/79/19/71/571791971.db2.gz	MNRVWQFDZFCCEU-VHSXEESVSA-N	0	0	198.266	0.277	10	30		ACEERN
CCOc1nc(N)c(C#N)cc1C#N	37637757	571792010	/nfs/dbraw/zinc/79/20/10/571792010.db2.gz	IDXGYGARHLNCMN-UHFFFAOYSA-N	0	0	188.190	0.806	10	30		ACEERN
CC(C)(CO)Cn1ccnc1C#N	687801237	571792028	/nfs/dbraw/zinc/79/20/28/571792028.db2.gz	VKTSDHASCQACJQ-UHFFFAOYSA-N	0	0	179.223	0.773	10	30		ACEERN
C[C@@H]1COCC[C@@]1(C#N)NCCCO	301015109	571792032	/nfs/dbraw/zinc/79/20/32/571792032.db2.gz	MNRVWQFDZFCCEU-ZJUUUORDSA-N	0	0	198.266	0.277	10	30		ACEERN
C=C[C@@H](NCC(C)(C)O)C(=O)OC	301015509	571792044	/nfs/dbraw/zinc/79/20/44/571792044.db2.gz	HYDOYUZGWBRTSD-SSDOTTSWSA-N	0	0	187.239	0.075	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@H]1CCNC1=O	687801233	571792046	/nfs/dbraw/zinc/79/20/46/571792046.db2.gz	DPWRYFQORRXBSE-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
CCN(C[C@@H](C#N)NC)[C@H](C)COC	249948935	571792060	/nfs/dbraw/zinc/79/20/60/571792060.db2.gz	JWIFDIMQDIHQHO-NXEZZACHSA-N	0	0	199.298	0.455	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@@H]1CCNC1=O	687801231	571792105	/nfs/dbraw/zinc/79/21/05/571792105.db2.gz	DPWRYFQORRXBSE-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CCNC1=CC(=O)CC1	116865799	571792251	/nfs/dbraw/zinc/79/22/51/571792251.db2.gz	YUFXDPVFXIMAFZ-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
CCN(C[C@@H](N)C#N)C[C@H]1CCCO1	249816175	571792395	/nfs/dbraw/zinc/79/23/95/571792395.db2.gz	JFGXMZQWTCMUGD-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
CC1(C)OC[C@@H](C#N)[C@@]1(C)O	37633257	571792551	/nfs/dbraw/zinc/79/25/51/571792551.db2.gz	BJDCNFTXJUMDMO-HTRCEHHLSA-N	0	0	155.197	0.686	10	30		ACEERN
C=C[C@@H](NCCCCO)C(=O)OC	301015522	571792555	/nfs/dbraw/zinc/79/25/55/571792555.db2.gz	HYWCUMBZEYYOPM-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
CCN(C[C@](C)(N)C#N)[C@H](C)COC	249947849	571792562	/nfs/dbraw/zinc/79/25/62/571792562.db2.gz	JQXOWGHHIBTGIJ-NXEZZACHSA-N	0	0	199.298	0.584	10	30		ACEERN
CCO[C@H](C=O)CC=O	37631513	571792784	/nfs/dbraw/zinc/79/27/84/571792784.db2.gz	XKOUDHYPBQSSNE-LURJTMIESA-N	0	0	130.143	0.179	10	30		ACEERN
Cc1nnc(CN(C)[C@H](C)C#N)o1	687801189	571792960	/nfs/dbraw/zinc/79/29/60/571792960.db2.gz	SFZZWRBOJMILPW-ZCFIWIBFSA-N	0	0	180.211	0.722	10	30		ACEERN
CCOC(=O)[C@@H]1CCCN1[C@H](C)C#N	250668197	571793133	/nfs/dbraw/zinc/79/31/33/571793133.db2.gz	JYTUCFYABHRQAH-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@H]1COCC[C@@]1(C#N)NCCCO	301015107	571793143	/nfs/dbraw/zinc/79/31/43/571793143.db2.gz	MNRVWQFDZFCCEU-UWVGGRQHSA-N	0	0	198.266	0.277	10	30		ACEERN
CS(=O)(=O)OCC[C@@H]1CCOC1	116863567	571793703	/nfs/dbraw/zinc/79/37/03/571793703.db2.gz	DMGLOLWYSNIZQN-ZETCQYMHSA-N	0	0	194.252	0.389	10	30		ACEERN
CCN(C[C@H](C)C#N)C[C@H]1CO1	249855903	571794121	/nfs/dbraw/zinc/79/41/21/571794121.db2.gz	ZYMPJHKCLLHGSJ-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
Cc1cnn(CC/C(N)=N/O)c1	37677389	571794864	/nfs/dbraw/zinc/79/48/64/571794864.db2.gz	KLJIWNQQNQPNSY-UHFFFAOYSA-N	0	0	168.200	0.328	10	30		ACEERN
CC(C)COC(=O)NCC#N	37714336	571794948	/nfs/dbraw/zinc/79/49/48/571794948.db2.gz	SVKRMZMOSVEYPR-UHFFFAOYSA-N	0	0	156.185	0.892	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)[C@H](C)COC	249947853	571794964	/nfs/dbraw/zinc/79/49/64/571794964.db2.gz	JQXOWGHHIBTGIJ-ZJUUUORDSA-N	0	0	199.298	0.584	10	30		ACEERN
C/C=C/C(=O)CO	116886247	571795027	/nfs/dbraw/zinc/79/50/27/571795027.db2.gz	OCTFKHXFMOKGCD-NSCUHMNNSA-N	0	0	100.117	0.124	10	30		ACEERN
CC(C)[C@]1(C)CC(=O)N(CC#N)C1=O	37714397	571795106	/nfs/dbraw/zinc/79/51/06/571795106.db2.gz	PRPDYONTQFKCQI-JTQLQIEISA-N	0	0	194.234	0.931	10	30		ACEERN
Cc1nc(CN(C)[C@H](C)C#N)no1	687801307	571795218	/nfs/dbraw/zinc/79/52/18/571795218.db2.gz	DDPMAVMFINNIRZ-ZCFIWIBFSA-N	0	0	180.211	0.722	10	30		ACEERN
COC(=O)CN[C@H](C#N)c1ccco1	19984785	571795349	/nfs/dbraw/zinc/79/53/49/571795349.db2.gz	GDKSPEZLLJLXJZ-SSDOTTSWSA-N	0	0	194.190	0.607	10	30		ACEERN
Cc1cc(/C(N)=N/O)cnc1N	116946582	571795669	/nfs/dbraw/zinc/79/56/69/571795669.db2.gz	HZSUHZMZCSLBRJ-UHFFFAOYSA-N	0	0	166.184	0.067	10	30		ACEERN
N#CCCCN[C@H]1CCOC1=O	20034005	571795879	/nfs/dbraw/zinc/79/58/79/571795879.db2.gz	YFAJNPWDQXNFOV-ZETCQYMHSA-N	0	0	168.196	0.195	10	30		ACEERN
C#CCCN1CC(OCC(F)F)C1	687801313	571795911	/nfs/dbraw/zinc/79/59/11/571795911.db2.gz	GESKKRVWTAQXPI-UHFFFAOYSA-N	0	0	189.205	0.976	10	30		ACEERN
N#C[C@H](NCCO)c1ccco1	19984425	571795927	/nfs/dbraw/zinc/79/59/27/571795927.db2.gz	UNHFGBHPDUJLJA-ZETCQYMHSA-N	0	0	166.180	0.426	10	30		ACEERN
COC(=O)CN[C@@H](C#N)c1ccco1	19984781	571795941	/nfs/dbraw/zinc/79/59/41/571795941.db2.gz	GDKSPEZLLJLXJZ-ZETCQYMHSA-N	0	0	194.190	0.607	10	30		ACEERN
N#C[C@@H](NCCO)c1ccncc1	19986221	571795962	/nfs/dbraw/zinc/79/59/62/571795962.db2.gz	ZBRNKNPXEJXAGW-SECBINFHSA-N	0	0	177.207	0.228	10	30		ACEERN
CCN(C[C@H](C)C#N)[C@H](C)C(=O)NC	249944416	571796049	/nfs/dbraw/zinc/79/60/49/571796049.db2.gz	INSGFNLTVDRETH-RKDXNWHRSA-N	0	0	197.282	0.602	10	30		ACEERN
CCOC(=O)CNC(C)(C)C#N	20177721	571796303	/nfs/dbraw/zinc/79/63/03/571796303.db2.gz	PCLPNCRPUHYNPO-UHFFFAOYSA-N	0	0	170.212	0.441	10	30		ACEERN
N#C[C@H](NCCO)c1ccncc1	19986218	571796370	/nfs/dbraw/zinc/79/63/70/571796370.db2.gz	ZBRNKNPXEJXAGW-VIFPVBQESA-N	0	0	177.207	0.228	10	30		ACEERN
COC(=O)CNC1(C#N)CCCC1	20177857	571796569	/nfs/dbraw/zinc/79/65/69/571796569.db2.gz	FJBWKFYHDQGAJH-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
CCOC(=O)[C@H]1CCCN1[C@H](C)C#N	250668201	571796659	/nfs/dbraw/zinc/79/66/59/571796659.db2.gz	JYTUCFYABHRQAH-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
COCCN[C@H](C#N)c1ccncc1	19986318	571796668	/nfs/dbraw/zinc/79/66/68/571796668.db2.gz	XIBAZLYVZQDULO-SNVBAGLBSA-N	0	0	191.234	0.882	10	30		ACEERN
Cc1nnc(CN(C)CC#N)n1C	687801287	571796702	/nfs/dbraw/zinc/79/67/02/571796702.db2.gz	DLFSTFXKAYAHRU-UHFFFAOYSA-N	0	0	179.227	0.079	10	30		ACEERN
CCCCNC(=O)NCC#N	37714342	571796841	/nfs/dbraw/zinc/79/68/41/571796841.db2.gz	MWPMJHOYENEWTA-UHFFFAOYSA-N	0	0	155.201	0.609	10	30		ACEERN
Cc1nc(CN(C)[C@@H](C)C#N)no1	687801306	571797069	/nfs/dbraw/zinc/79/70/69/571797069.db2.gz	DDPMAVMFINNIRZ-LURJTMIESA-N	0	0	180.211	0.722	10	30		ACEERN
CCN(C[C@H](C#N)NC)[C@H](C)COC	249948937	571797252	/nfs/dbraw/zinc/79/72/52/571797252.db2.gz	JWIFDIMQDIHQHO-ZJUUUORDSA-N	0	0	199.298	0.455	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H]1CCCN1C)C(=O)[O-]	301020388	571797392	/nfs/dbraw/zinc/79/73/92/571797392.db2.gz	JZJVHIVXEULWET-DTWKUNHWSA-N	0	0	198.266	0.309	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCO[C@@H]1C)C(=O)[O-]	301018239	571797477	/nfs/dbraw/zinc/79/74/77/571797477.db2.gz	ISYDAHXDHKUAOJ-GJMOJQLCSA-N	0	0	185.223	0.393	10	30		ACEERN
CCOC(=O)[C@H](C=O)CC(C)=O	104681214	571797550	/nfs/dbraw/zinc/79/75/50/571797550.db2.gz	GJHRNVHKYORPQP-ZETCQYMHSA-N	0	0	172.180	0.344	10	30		ACEERN
CC[C@H](C#N)N(C)CCOCCO	301019934	571797567	/nfs/dbraw/zinc/79/75/67/571797567.db2.gz	JPNZGZLTOZSJST-SECBINFHSA-N	0	0	186.255	0.229	10	30		ACEERN
CCOC(=O)[C@@H](C=O)CC(C)=O	104681217	571797586	/nfs/dbraw/zinc/79/75/86/571797586.db2.gz	GJHRNVHKYORPQP-SSDOTTSWSA-N	0	0	172.180	0.344	10	30		ACEERN
O=C1CCCC/C(=N/O)N1	116929436	571797664	/nfs/dbraw/zinc/79/76/64/571797664.db2.gz	FRLBKPGTUCHECY-UHFFFAOYSA-N	0	0	142.158	0.464	10	30		ACEERN
N#C[C@@H](NCCCO)c1ccco1	19984444	571797668	/nfs/dbraw/zinc/79/76/68/571797668.db2.gz	XWDLWSJMVNELPD-MRVPVSSYSA-N	0	0	180.207	0.816	10	30		ACEERN
N#C[C@@H](NCCO)c1ccco1	19984428	571797707	/nfs/dbraw/zinc/79/77/07/571797707.db2.gz	UNHFGBHPDUJLJA-SSDOTTSWSA-N	0	0	166.180	0.426	10	30		ACEERN
COCCCNC(C)(C)C#N	20177662	571797812	/nfs/dbraw/zinc/79/78/12/571797812.db2.gz	LUYMYRJVZLCCCW-UHFFFAOYSA-N	0	0	156.229	0.915	10	30		ACEERN
C=C[C@@H]([NH2+]C1(CO)CCCC1)C(=O)[O-]	301020678	571797965	/nfs/dbraw/zinc/79/79/65/571797965.db2.gz	KBISFSPFYVZNHC-MRVPVSSYSA-N	0	0	199.250	0.520	10	30		ACEERN
COC(=O)[C@@H]1CCCN1C[C@H](C)C#N	251105202	571797998	/nfs/dbraw/zinc/79/79/98/571797998.db2.gz	NVWPVONFHSATIW-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOC(=O)[C@@H](C)N(C)[C@H](C)C#N	250713139	571798106	/nfs/dbraw/zinc/79/81/06/571798106.db2.gz	ZCFBBEMNBJOYHR-HTQZYQBOSA-N	0	0	184.239	0.782	10	30		ACEERN
CC[C@@H](C#N)N(C)CCOCCO	301019936	571798159	/nfs/dbraw/zinc/79/81/59/571798159.db2.gz	JPNZGZLTOZSJST-VIFPVBQESA-N	0	0	186.255	0.229	10	30		ACEERN
C=C[C@@H]([NH2+]C1(CO)CCC1)C(=O)[O-]	301018653	571798161	/nfs/dbraw/zinc/79/81/61/571798161.db2.gz	JAGNUDNPJKMTSS-SSDOTTSWSA-N	0	0	185.223	0.130	10	30		ACEERN
C=C[C@@H]([NH2+]CC[C@@H](O)CC)C(=O)[O-]	301019355	571798220	/nfs/dbraw/zinc/79/82/20/571798220.db2.gz	JLMBULAYUTVOFY-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
N#C[C@@H](NCCCO)c1ccccn1	19985349	571798245	/nfs/dbraw/zinc/79/82/45/571798245.db2.gz	VUFCYOFBJBRTTA-SNVBAGLBSA-N	0	0	191.234	0.618	10	30		ACEERN
N#C[C@H](NCCCO)c1ccccn1	19985345	571798493	/nfs/dbraw/zinc/79/84/93/571798493.db2.gz	VUFCYOFBJBRTTA-JTQLQIEISA-N	0	0	191.234	0.618	10	30		ACEERN
Cc1cc(C#N)cc(CO)c1CO	165451668	571798586	/nfs/dbraw/zinc/79/85/86/571798586.db2.gz	WJYFXLWKKUUYTP-UHFFFAOYSA-N	0	0	177.203	0.851	10	30		ACEERN
C[C@@H](C#N)OCCN1C(=O)CC1(C)C	687801707	571798698	/nfs/dbraw/zinc/79/86/98/571798698.db2.gz	KUVFLEHFHYOHAI-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
C#C[C@H](C)Oc1cncc(C#N)n1	401380713	571798974	/nfs/dbraw/zinc/79/89/74/571798974.db2.gz	KRTZSWYYYRKZNS-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H]1CCCN1C)C(=O)[O-]	301020391	571798993	/nfs/dbraw/zinc/79/89/93/571798993.db2.gz	JZJVHIVXEULWET-RKDXNWHRSA-N	0	0	198.266	0.309	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CCO)C1	301020705	571799108	/nfs/dbraw/zinc/79/91/08/571799108.db2.gz	KCHUNGXVNDZRIA-DTWKUNHWSA-N	0	0	199.250	0.330	10	30		ACEERN
CN[C@@H](C#N)CN(C)C[C@H]1CCCO1	250718505	571799201	/nfs/dbraw/zinc/79/92/01/571799201.db2.gz	HONWLAJFOJHPSG-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CCCN1C)C(=O)[O-]	301020386	571799306	/nfs/dbraw/zinc/79/93/06/571799306.db2.gz	JZJVHIVXEULWET-BDAKNGLRSA-N	0	0	198.266	0.309	10	30		ACEERN
C=C[C@H]([NH2+]C1(CO)CCC1)C(=O)[O-]	301018654	571799363	/nfs/dbraw/zinc/79/93/63/571799363.db2.gz	JAGNUDNPJKMTSS-ZETCQYMHSA-N	0	0	185.223	0.130	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CCCN1C)C(=O)[O-]	301020389	571799378	/nfs/dbraw/zinc/79/93/78/571799378.db2.gz	JZJVHIVXEULWET-IUCAKERBSA-N	0	0	198.266	0.309	10	30		ACEERN
CC(C)NC(=O)[C@@H](C)N(C)[C@H](C)C#N	250702370	571799399	/nfs/dbraw/zinc/79/93/99/571799399.db2.gz	BBXIOSNJHPEVJH-RKDXNWHRSA-N	0	0	197.282	0.743	10	30		ACEERN
C=C[C@@H]([NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-]	301018600	571799499	/nfs/dbraw/zinc/79/94/99/571799499.db2.gz	IXGVKTPAAHOXDK-RNFRBKRXSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CCO)C1	301020707	571799506	/nfs/dbraw/zinc/79/95/06/571799506.db2.gz	KCHUNGXVNDZRIA-RKDXNWHRSA-N	0	0	199.250	0.330	10	30		ACEERN
C=C[C@H]([NH2+]C(C)(C)[C@H](C)O)C(=O)[O-]	301018597	571799554	/nfs/dbraw/zinc/79/95/54/571799554.db2.gz	IXGVKTPAAHOXDK-BQBZGAKWSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CCO)C1	301020704	571799626	/nfs/dbraw/zinc/79/96/26/571799626.db2.gz	KCHUNGXVNDZRIA-BDAKNGLRSA-N	0	0	199.250	0.330	10	30		ACEERN
C=C[C@H]([NH2+]CC[C@H](O)CC)C(=O)[O-]	301019357	571799652	/nfs/dbraw/zinc/79/96/52/571799652.db2.gz	JLMBULAYUTVOFY-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
CCCNC(=O)[C@@H](C)N(C)[C@H](C)C#N	250554222	571799864	/nfs/dbraw/zinc/79/98/64/571799864.db2.gz	UJUAFJOIOIGHHI-RKDXNWHRSA-N	0	0	197.282	0.745	10	30		ACEERN
C=C[C@H]([NH2+]C(C)(C)[C@@H](C)O)C(=O)[O-]	301018601	571799894	/nfs/dbraw/zinc/79/98/94/571799894.db2.gz	IXGVKTPAAHOXDK-RQJHMYQMSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)CC	301020285	571799958	/nfs/dbraw/zinc/79/99/58/571799958.db2.gz	JWJOAIPLFYNCLX-SSDOTTSWSA-N	0	0	157.213	0.666	10	30		ACEERN
C=C[C@@H]([NH2+]C(C)(C)[C@H](C)O)C(=O)[O-]	301018598	571800103	/nfs/dbraw/zinc/80/01/03/571800103.db2.gz	IXGVKTPAAHOXDK-NKWVEPMBSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CCO)C1	301020706	571800106	/nfs/dbraw/zinc/80/01/06/571800106.db2.gz	KCHUNGXVNDZRIA-IUCAKERBSA-N	0	0	199.250	0.330	10	30		ACEERN
C[C@H](C#N)OCCN1C(=O)CC1(C)C	687801706	571800111	/nfs/dbraw/zinc/80/01/11/571800111.db2.gz	KUVFLEHFHYOHAI-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCO[C@H]1C)C(=O)[O-]	301018238	571800259	/nfs/dbraw/zinc/80/02/59/571800259.db2.gz	ISYDAHXDHKUAOJ-FXQIFTODSA-N	0	0	185.223	0.393	10	30		ACEERN
C=C[C@@H]([NH2+]CC[C@H](O)CC)C(=O)[O-]	301019354	571800262	/nfs/dbraw/zinc/80/02/62/571800262.db2.gz	JLMBULAYUTVOFY-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
COC(=O)C[C@@](C)(C#N)C(=O)OC	39310511	571800351	/nfs/dbraw/zinc/80/03/51/571800351.db2.gz	IUTFTHKBRKQOKG-QMMMGPOBSA-N	0	0	185.179	0.252	10	30		ACEERN
N#CCN1CC[C@@H]2C[C@@H]2C1	20880826	571800527	/nfs/dbraw/zinc/80/05/27/571800527.db2.gz	IIHSHCZERGWNLO-HTQZYQBOSA-N	0	0	136.198	0.852	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)C(C)(C)CO	301021975	571800883	/nfs/dbraw/zinc/80/08/83/571800883.db2.gz	KQRBTJRAWWXCJR-SSDOTTSWSA-N	0	0	187.239	0.328	10	30		ACEERN
Cc1c([C@@H](C#N)OCCO)cnn1C	235734827	571800963	/nfs/dbraw/zinc/80/09/63/571800963.db2.gz	FLAOWDBDIZAXDV-SECBINFHSA-N	0	0	195.222	0.302	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)C[C@H](C)O)C(=O)[O-]	301020759	571800966	/nfs/dbraw/zinc/80/09/66/571800966.db2.gz	KEDBOEGNJVXAIA-CSMHCCOUSA-N	0	0	187.239	0.375	10	30		ACEERN
CN1CC[C@@H](CCCC=O)C1=O	21996193	571800985	/nfs/dbraw/zinc/80/09/85/571800985.db2.gz	DLAVTAGIHAINQI-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)C(C)(C)CO	301021976	571801008	/nfs/dbraw/zinc/80/10/08/571801008.db2.gz	KQRBTJRAWWXCJR-ZETCQYMHSA-N	0	0	187.239	0.328	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](O)C(C)C)C(=O)[O-]	301021111	571801083	/nfs/dbraw/zinc/80/10/83/571801083.db2.gz	KGNZLEGMAAAEFS-JGVFFNPUSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](O)C(C)C)C(=O)[O-]	301021110	571801121	/nfs/dbraw/zinc/80/11/21/571801121.db2.gz	KGNZLEGMAAAEFS-HTQZYQBOSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](C)COC)C(=O)[O-]	301021258	571801124	/nfs/dbraw/zinc/80/11/24/571801124.db2.gz	KIKNAIMJYWFJAR-NKWVEPMBSA-N	0	0	173.212	0.250	10	30		ACEERN
N#C[C@@H]1NC(=O)C2CC1C2	21226501	571801248	/nfs/dbraw/zinc/80/12/48/571801248.db2.gz	RZOHYCCERABTDS-WRVKLSGPSA-N	0	0	136.154	0.035	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)CSC)C(=O)[O-]	301021961	571801256	/nfs/dbraw/zinc/80/12/56/571801256.db2.gz	KPPUQAZCYZCDHQ-BQBZGAKWSA-N	0	0	189.280	0.967	10	30		ACEERN
CCOP(=O)(OCC)[C@H](O)C=O	39307215	571801275	/nfs/dbraw/zinc/80/12/75/571801275.db2.gz	STFPVKYWUBZAQJ-LURJTMIESA-N	0	0	196.139	0.770	10	30		ACEERN
CCOC(=O)[C@H](C)N(C)[C@H](C)C#N	250713140	571801402	/nfs/dbraw/zinc/80/14/02/571801402.db2.gz	ZCFBBEMNBJOYHR-SFYZADRCSA-N	0	0	184.239	0.782	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@H]1CCCO1	250717905	571801410	/nfs/dbraw/zinc/80/14/10/571801410.db2.gz	HONWLAJFOJHPSG-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
C=C[C@@H]([NH2+]C(C)(C)COC)C(=O)[O-]	301021969	571801478	/nfs/dbraw/zinc/80/14/78/571801478.db2.gz	KPYIVOCAEMRRAL-SSDOTTSWSA-N	0	0	187.239	0.640	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](CO)C(C)C)C(=O)[O-]	301021691	571801639	/nfs/dbraw/zinc/80/16/39/571801639.db2.gz	KLHCHUAKJYXSHG-SFYZADRCSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H](N[C@H]1CCO[C@H]1C)C(=O)OC	301020734	571801669	/nfs/dbraw/zinc/80/16/69/571801669.db2.gz	KDAVKXTUIJDDKY-CIUDSAMLSA-N	0	0	199.250	0.481	10	30		ACEERN
CCOCc1nc(CC#N)no1	73641491	571801910	/nfs/dbraw/zinc/80/19/10/571801910.db2.gz	QRFGEOYLYGRXIP-UHFFFAOYSA-N	0	0	167.168	0.672	10	30		ACEERN
C=C[C@H](NC[C@@H]1C[C@@H]1C)C(=O)OC	301021124	571801926	/nfs/dbraw/zinc/80/19/26/571801926.db2.gz	KHGOIMFHGDZQPU-CIUDSAMLSA-N	0	0	183.251	0.960	10	30		ACEERN
C=C[C@H](NC[C@H]1C[C@H]1C)C(=O)OC	301021125	571801963	/nfs/dbraw/zinc/80/19/63/571801963.db2.gz	KHGOIMFHGDZQPU-HLTSFMKQSA-N	0	0	183.251	0.960	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](O)C(C)C)C(=O)[O-]	301021113	571801983	/nfs/dbraw/zinc/80/19/83/571801983.db2.gz	KGNZLEGMAAAEFS-YUMQZZPRSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H](NC[C@H]1C[C@@H]1C)C(=O)OC	301021127	571801987	/nfs/dbraw/zinc/80/19/87/571801987.db2.gz	KHGOIMFHGDZQPU-YIZRAAEISA-N	0	0	183.251	0.960	10	30		ACEERN
C=C[C@H](N[C@@H]1CCO[C@H]1C)C(=O)OC	301020739	571802055	/nfs/dbraw/zinc/80/20/55/571802055.db2.gz	KDAVKXTUIJDDKY-XHNCKOQMSA-N	0	0	199.250	0.481	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)C[C@@H](C)O)C(=O)[O-]	301020762	571802137	/nfs/dbraw/zinc/80/21/37/571802137.db2.gz	KEDBOEGNJVXAIA-PRJMDXOYSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](CO)C(C)C)C(=O)[O-]	301021692	571802201	/nfs/dbraw/zinc/80/22/01/571802201.db2.gz	KLHCHUAKJYXSHG-YUMQZZPRSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](C)CSC)C(=O)[O-]	301021963	571802297	/nfs/dbraw/zinc/80/22/97/571802297.db2.gz	KPPUQAZCYZCDHQ-RNFRBKRXSA-N	0	0	189.280	0.967	10	30		ACEERN
C=C[C@H](NC[C@@H]1C[C@H]1C)C(=O)OC	301021126	571802324	/nfs/dbraw/zinc/80/23/24/571802324.db2.gz	KHGOIMFHGDZQPU-VGMNWLOBSA-N	0	0	183.251	0.960	10	30		ACEERN
COC(=O)[C@@H](C)N(C)[C@H](C)C#N	251040268	571802335	/nfs/dbraw/zinc/80/23/35/571802335.db2.gz	NXOZIAOZVSOQPG-RNFRBKRXSA-N	0	0	170.212	0.392	10	30		ACEERN
Cc1c([C@H](C#N)OCCO)cnn1C	235733936	571802469	/nfs/dbraw/zinc/80/24/69/571802469.db2.gz	FLAOWDBDIZAXDV-VIFPVBQESA-N	0	0	195.222	0.302	10	30		ACEERN
N#C[C@@H]1C[C@@H]2C[C@@H]2C(=O)N1	20946272	571802506	/nfs/dbraw/zinc/80/25/06/571802506.db2.gz	ZIVSKQOYRGGKIR-SRQIZXRXSA-N	0	0	136.154	0.035	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)CSC)C(=O)[O-]	301021964	571802583	/nfs/dbraw/zinc/80/25/83/571802583.db2.gz	KPPUQAZCYZCDHQ-RQJHMYQMSA-N	0	0	189.280	0.967	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)COC)C(=O)[O-]	301021257	571802738	/nfs/dbraw/zinc/80/27/38/571802738.db2.gz	KIKNAIMJYWFJAR-BQBZGAKWSA-N	0	0	173.212	0.250	10	30		ACEERN
C=C[C@H]([NH2+][C@H](CO)C(C)C)C(=O)[O-]	301021690	571802852	/nfs/dbraw/zinc/80/28/52/571802852.db2.gz	KLHCHUAKJYXSHG-JGVFFNPUSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)C[C@@H](C)O)C(=O)[O-]	301020764	571802876	/nfs/dbraw/zinc/80/28/76/571802876.db2.gz	KEDBOEGNJVXAIA-RNJXMRFFSA-N	0	0	187.239	0.375	10	30		ACEERN
C=C(C)CN(C)C(=O)c1n[nH]c(C)n1	219338222	571802926	/nfs/dbraw/zinc/80/29/26/571802926.db2.gz	KWYPANQTNCKDTK-UHFFFAOYSA-N	0	0	194.238	0.761	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)C1CCOCC1	301021089	571803019	/nfs/dbraw/zinc/80/30/19/571803019.db2.gz	KFMSHDXAMDIJBF-VIFPVBQESA-N	0	0	199.250	0.736	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H](O)C(C)C)C(=O)[O-]	301021112	571803109	/nfs/dbraw/zinc/80/31/09/571803109.db2.gz	KGNZLEGMAAAEFS-SFYZADRCSA-N	0	0	187.239	0.232	10	30		ACEERN
N#CNC(=N)Oc1ccccc1	2585920	571803200	/nfs/dbraw/zinc/80/32/00/571803200.db2.gz	QVADSQWXQHHKBW-UHFFFAOYSA-N	0	0	161.164	0.861	10	30		ACEERN
C=CCC(=O)N(C)CCOCCO	301021117	571803246	/nfs/dbraw/zinc/80/32/46/571803246.db2.gz	KGRGXBHABTZTOD-UHFFFAOYSA-N	0	0	187.239	0.030	10	30		ACEERN
C#CCC[NH2+]C/C(C)=C/C(=O)[O-]	235723714	571803264	/nfs/dbraw/zinc/80/32/64/571803264.db2.gz	KJBFNEGHZNMRST-SOFGYWHQSA-N	0	0	167.208	0.630	10	30		ACEERN
N#C[C@H]1NC(=O)C2CC1C2	21226504	571803320	/nfs/dbraw/zinc/80/33/20/571803320.db2.gz	RZOHYCCERABTDS-JMMWHDCWSA-N	0	0	136.154	0.035	10	30		ACEERN
C=C[C@H](N[C@H]1CCO[C@@H]1C)C(=O)OC	301020737	571803351	/nfs/dbraw/zinc/80/33/51/571803351.db2.gz	KDAVKXTUIJDDKY-VGMNWLOBSA-N	0	0	199.250	0.481	10	30		ACEERN
C#CC(=O)N1C[C@H]2C[C@H]2C1	20659790	571803352	/nfs/dbraw/zinc/80/33/52/571803352.db2.gz	IGUQMUHVZOOGCK-KNVOCYPGSA-N	0	0	135.166	0.098	10	30		ACEERN
C=C[C@H]([NH2+]C(C)(C)COC)C(=O)[O-]	301021970	571803736	/nfs/dbraw/zinc/80/37/36/571803736.db2.gz	KPYIVOCAEMRRAL-ZETCQYMHSA-N	0	0	187.239	0.640	10	30		ACEERN
CN1CC2CC(C2)[C@H]1C#N	20979106	571803520	/nfs/dbraw/zinc/80/35/20/571803520.db2.gz	YVAPPNZSGSIWQO-KAVNDROISA-N	0	0	136.198	0.850	10	30		ACEERN
N#Cc1nccc2n[nH]nc12	21020413	571803558	/nfs/dbraw/zinc/80/35/58/571803558.db2.gz	KVCCNNATVAGLFS-UHFFFAOYSA-N	0	0	145.125	0.225	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)C1CCOCC1	301021088	571803934	/nfs/dbraw/zinc/80/39/34/571803934.db2.gz	KFMSHDXAMDIJBF-SECBINFHSA-N	0	0	199.250	0.736	10	30		ACEERN
CN[C@@H](C#N)CN(C)[C@H](C)COC	250976397	571804302	/nfs/dbraw/zinc/80/43/02/571804302.db2.gz	HFVBZLKDIBAZHG-BDAKNGLRSA-N	0	0	185.271	0.065	10	30		ACEERN
CN1CC2CC(C2)[C@@H]1C#N	20979100	571804313	/nfs/dbraw/zinc/80/43/13/571804313.db2.gz	YVAPPNZSGSIWQO-RRQHEKLDSA-N	0	0	136.198	0.850	10	30		ACEERN
N#CC1CN(C2CCC2)C1	20837844	571804457	/nfs/dbraw/zinc/80/44/57/571804457.db2.gz	IEZLDPHKOYFBPQ-UHFFFAOYSA-N	0	0	136.198	0.994	10	30		ACEERN
CN1CC[C@H](CCCC=O)C1=O	21996197	571804671	/nfs/dbraw/zinc/80/46/71/571804671.db2.gz	DLAVTAGIHAINQI-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
N#Cc1nncc2[nH]ccc12	21020335	571804675	/nfs/dbraw/zinc/80/46/75/571804675.db2.gz	AULQHKJPEBCOBV-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
COC(=O)[C@H](C)CN(C)[C@H](C)C#N	251119108	571804729	/nfs/dbraw/zinc/80/47/29/571804729.db2.gz	QNSSWKKFVVTUJJ-HTQZYQBOSA-N	0	0	184.239	0.639	10	30		ACEERN
C[C@@](C#N)(OCCO)[C@H]1CCOC1	235735686	571804990	/nfs/dbraw/zinc/80/49/90/571804990.db2.gz	KMYOHUFDJQCNGC-IUCAKERBSA-N	0	0	185.223	0.314	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H](C)C(=O)N(C)C	251067802	571805015	/nfs/dbraw/zinc/80/50/15/571805015.db2.gz	XHOUNCASPGAYFK-JGVFFNPUSA-N	0	0	183.255	0.307	10	30		ACEERN
C[C@@](C#N)(OCCO)[C@@H]1CCOC1	235735670	571805460	/nfs/dbraw/zinc/80/54/60/571805460.db2.gz	KMYOHUFDJQCNGC-BDAKNGLRSA-N	0	0	185.223	0.314	10	30		ACEERN
C#CCC[C@H](NN)[C@@H]1CCOC[C@H]1C	301025135	571805592	/nfs/dbraw/zinc/80/55/92/571805592.db2.gz	PAKCDIQZVMLUBV-MXWKQRLJSA-N	0	0	196.294	0.904	10	30		ACEERN
COC(=O)[C@@H](C)CN(C)[C@H](C)C#N	251119112	571805732	/nfs/dbraw/zinc/80/57/32/571805732.db2.gz	QNSSWKKFVVTUJJ-JGVFFNPUSA-N	0	0	184.239	0.639	10	30		ACEERN
CNC(=O)[C@@H](C)N(C)C[C@H](C)C#N	251136424	571805829	/nfs/dbraw/zinc/80/58/29/571805829.db2.gz	VLBHPWJPQYKORV-HTQZYQBOSA-N	0	0	183.255	0.212	10	30		ACEERN
C[C@H](CO)[NH2+][C@H](C)CC#N	37871432	571806026	/nfs/dbraw/zinc/80/60/26/571806026.db2.gz	WAYBRZYJNXQHNW-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
C#CCC[C@H](NN)[C@H]1CCOC[C@H]1C	301025137	571806285	/nfs/dbraw/zinc/80/62/85/571806285.db2.gz	PAKCDIQZVMLUBV-VWYCJHECSA-N	0	0	196.294	0.904	10	30		ACEERN
C#CCC(=O)N[C@H](CO)CC(C)(C)C	393435849	571806302	/nfs/dbraw/zinc/80/63/02/571806302.db2.gz	XURBRXNQMXVRBE-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)[C@H](C)COC	251004463	571806404	/nfs/dbraw/zinc/80/64/04/571806404.db2.gz	RDCLEFAXNAEJOB-ZJUUUORDSA-N	0	0	199.298	0.455	10	30		ACEERN
C[C@@H](C[N@@H+](C)C[C@@H](C)C#N)C(=O)[O-]	251057159	571806681	/nfs/dbraw/zinc/80/66/81/571806681.db2.gz	BTSHOSQSTMYUJO-YUMQZZPRSA-N	0	0	184.239	0.799	10	30		ACEERN
COc1cncc2nc(CC#N)cn12	214514676	571806711	/nfs/dbraw/zinc/80/67/11/571806711.db2.gz	UNEBJNDPHSVCLZ-UHFFFAOYSA-N	0	0	188.190	0.804	10	30		ACEERN
C#CCC(=O)N[C@@H](CO)CC(C)(C)C	393435848	571806848	/nfs/dbraw/zinc/80/68/48/571806848.db2.gz	XURBRXNQMXVRBE-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C=CC[C@@H](NN)c1cnnn1CC	300727392	571807074	/nfs/dbraw/zinc/80/70/74/571807074.db2.gz	GOOCODKNKXUDMQ-SSDOTTSWSA-N	0	0	181.243	0.379	10	30		ACEERN
COc1cn2cc(CC#N)nc2cn1	214514751	571807178	/nfs/dbraw/zinc/80/71/78/571807178.db2.gz	FMSIZIRFDFBQKJ-UHFFFAOYSA-N	0	0	188.190	0.804	10	30		ACEERN
C#CCC[C@H](NN)[C@H]1CCOC[C@@H]1C	301025134	571807220	/nfs/dbraw/zinc/80/72/20/571807220.db2.gz	PAKCDIQZVMLUBV-DCAQKATOSA-N	0	0	196.294	0.904	10	30		ACEERN
C[C@@](C#N)(OCCCO)[C@H]1CCOC1	235735395	571807317	/nfs/dbraw/zinc/80/73/17/571807317.db2.gz	HWLBBARUSQZCQP-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C(C[NH2+]CC(C)(C)OC)C(=O)[O-]	234591688	571807586	/nfs/dbraw/zinc/80/75/86/571807586.db2.gz	CIPFVGHJENZGDQ-UHFFFAOYSA-N	0	0	187.239	0.642	10	30		ACEERN
CC[C@H](C(N)=O)N(C)[C@H](C)C#N	251207528	571808316	/nfs/dbraw/zinc/80/83/16/571808316.db2.gz	ITKICNWLNRWWIA-RNFRBKRXSA-N	0	0	169.228	0.094	10	30		ACEERN
C#CC[C@@H](C)NC=CC(=O)OC	234589694	571808608	/nfs/dbraw/zinc/80/86/08/571808608.db2.gz	BAEADCABFBZPGS-HYDMIIDASA-N	0	0	167.208	0.675	10	30		ACEERN
C[C@H](C#N)N(C)[C@H](C)C(=O)NC1CC1	251072852	571808661	/nfs/dbraw/zinc/80/86/61/571808661.db2.gz	ZIFGUXJYFBEWGZ-HTQZYQBOSA-N	0	0	195.266	0.497	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H]1C(=O)OC	251222300	571808699	/nfs/dbraw/zinc/80/86/99/571808699.db2.gz	NHVKIMGXSUHAIT-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)c1ccc([C@@](C)(O)C=O)o1	234592116	571808788	/nfs/dbraw/zinc/80/87/88/571808788.db2.gz	RKTHNXRGLOCBAO-VIFPVBQESA-N	0	0	198.174	0.473	10	30		ACEERN
C[C@@](C#N)(OCCCO)[C@@H]1CCOC1	235735371	571808833	/nfs/dbraw/zinc/80/88/33/571808833.db2.gz	HWLBBARUSQZCQP-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
CC[C@@H](C(N)=O)N(C)[C@H](C)C#N	251207530	571809033	/nfs/dbraw/zinc/80/90/33/571809033.db2.gz	ITKICNWLNRWWIA-RQJHMYQMSA-N	0	0	169.228	0.094	10	30		ACEERN
COc1cn2c(CC#N)cnc2cn1	214514827	571809391	/nfs/dbraw/zinc/80/93/91/571809391.db2.gz	QEJMNPNMYMLZEZ-UHFFFAOYSA-N	0	0	188.190	0.804	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H]1C(=O)OC	251222298	571809534	/nfs/dbraw/zinc/80/95/34/571809534.db2.gz	NHVKIMGXSUHAIT-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
COc1cncc2ncc(CC#N)n12	214514597	571809553	/nfs/dbraw/zinc/80/95/53/571809553.db2.gz	COVDFGOVAFXCQE-UHFFFAOYSA-N	0	0	188.190	0.804	10	30		ACEERN
C#CC[C@H]([C@H](O)C=C)C(C)(C)O	219379398	571809723	/nfs/dbraw/zinc/80/97/23/571809723.db2.gz	COOIBENWGAWQBE-RKDXNWHRSA-N	0	0	168.236	0.944	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H](C)C(=O)NC1CC1	251072855	571810687	/nfs/dbraw/zinc/81/06/87/571810687.db2.gz	ZIFGUXJYFBEWGZ-JGVFFNPUSA-N	0	0	195.266	0.497	10	30		ACEERN
C[C@H](CC#N)N[C@@H]1COCC[C@@H]1O	710913083	571810742	/nfs/dbraw/zinc/81/07/42/571810742.db2.gz	UJNDXOCUEUIAFJ-HLTSFMKQSA-N	0	0	184.239	0.028	10	30		ACEERN
COC(C)(C)C[C@H](C#N)NCCO	234597150	571811000	/nfs/dbraw/zinc/81/10/00/571811000.db2.gz	AVRBQIYVLRHPAI-MRVPVSSYSA-N	0	0	186.255	0.276	10	30		ACEERN
C[C@H](CC#N)N[C@H]1COCC[C@@H]1O	710913088	571811110	/nfs/dbraw/zinc/81/11/10/571811110.db2.gz	UJNDXOCUEUIAFJ-VGMNWLOBSA-N	0	0	184.239	0.028	10	30		ACEERN
COC(=O)c1ccc([C@H](O)C=O)o1	234599745	571811122	/nfs/dbraw/zinc/81/11/22/571811122.db2.gz	CQMNZOKKGWXZQB-RXMQYKEDSA-N	0	0	184.147	0.299	10	30		ACEERN
CC[C@H](C(N)=O)N1CCCC[C@H]1C=O	251257833	571811149	/nfs/dbraw/zinc/81/11/49/571811149.db2.gz	XQSOQWRRWQKTHH-DTWKUNHWSA-N	0	0	198.266	0.304	10	30		ACEERN
C#CCOc1cc(C(=O)OC)ccn1	234596086	571811216	/nfs/dbraw/zinc/81/12/16/571811216.db2.gz	CWIOWJKRYTWLLM-UHFFFAOYSA-N	0	0	191.186	0.880	10	30		ACEERN
C=CCNC(=O)Cc1ccc[nH]1	74701038	571811242	/nfs/dbraw/zinc/81/12/42/571811242.db2.gz	OBDRMRQOXGALRQ-UHFFFAOYSA-N	0	0	164.208	0.859	10	30		ACEERN
C[C@H](CC#N)N[C@H]1COCC[C@H]1O	710913084	571811505	/nfs/dbraw/zinc/81/15/05/571811505.db2.gz	UJNDXOCUEUIAFJ-HRDYMLBCSA-N	0	0	184.239	0.028	10	30		ACEERN
C=CCNC(=O)Cn1cccc1	74694020	571811606	/nfs/dbraw/zinc/81/16/06/571811606.db2.gz	FQPJUEPPIQRGCY-UHFFFAOYSA-N	0	0	164.208	0.790	10	30		ACEERN
CN[C@@H](C#N)CN(C)[C@H](C)C1CC1	251511441	571812365	/nfs/dbraw/zinc/81/23/65/571812365.db2.gz	IMDFKPJSSIYJQN-SCZZXKLOSA-N	0	0	181.283	0.828	10	30		ACEERN
COC(=O)c1ccc([C@](C)(O)C=O)o1	234600740	571812418	/nfs/dbraw/zinc/81/24/18/571812418.db2.gz	RKTHNXRGLOCBAO-SECBINFHSA-N	0	0	198.174	0.473	10	30		ACEERN
COCCCOC(=O)[C@@H](C)S	234598194	571812427	/nfs/dbraw/zinc/81/24/27/571812427.db2.gz	KPNPZNQIZUWFHG-ZCFIWIBFSA-N	0	0	178.253	0.884	10	30		ACEERN
CC[C@@H](C(N)=O)N1CCCC[C@H]1C=O	251257836	571812574	/nfs/dbraw/zinc/81/25/74/571812574.db2.gz	XQSOQWRRWQKTHH-IUCAKERBSA-N	0	0	198.266	0.304	10	30		ACEERN
C(=Nc1nc[nH]n1)c1ccccn1	3616835	571812653	/nfs/dbraw/zinc/81/26/53/571812653.db2.gz	AEALGZNZNJEHKA-BJMVGYQFSA-N	0	0	173.179	0.950	10	30		ACEERN
C=CCCS(=O)(=O)N1CCCN1	710912111	571812752	/nfs/dbraw/zinc/81/27/52/571812752.db2.gz	MGVXTUJQQYQFOP-UHFFFAOYSA-N	0	0	190.268	0.103	10	30		ACEERN
C=CCNC(=O)Cc1ccccn1	74723643	571812996	/nfs/dbraw/zinc/81/29/96/571812996.db2.gz	OTEHFHQXRHEZCH-UHFFFAOYSA-N	0	0	176.219	0.926	10	30		ACEERN
CC(C)(C#N)CN[C@H]1COCC[C@H]1O	710915890	571813075	/nfs/dbraw/zinc/81/30/75/571813075.db2.gz	DAWXLGOCGSMRHF-DTWKUNHWSA-N	0	0	198.266	0.276	10	30		ACEERN
COCCCc1noc(CC#N)n1	234604560	571813127	/nfs/dbraw/zinc/81/31/27/571813127.db2.gz	PNUJFQVRAWXROL-UHFFFAOYSA-N	0	0	181.195	0.715	10	30		ACEERN
NC(=S)N/N=C/c1cnsc1	3599895	571813190	/nfs/dbraw/zinc/81/31/90/571813190.db2.gz	BZDCSQCTBMCJPL-LREOWRDNSA-N	0	0	186.265	0.310	10	30		ACEERN
C#CCN[C@@H](C#N)CC(C)(C)OC	234595895	571813197	/nfs/dbraw/zinc/81/31/97/571813197.db2.gz	QOXSJJXDDPVDSN-SECBINFHSA-N	0	0	180.251	0.916	10	30		ACEERN
COCC(C)(C)NC(=O)CCS	234598533	571813542	/nfs/dbraw/zinc/81/35/42/571813542.db2.gz	CTDHLZREPCYNDE-UHFFFAOYSA-N	0	0	191.296	0.848	10	30		ACEERN
COCC(C)(C)NC(=O)[C@H](C)S	234601410	571813797	/nfs/dbraw/zinc/81/37/97/571813797.db2.gz	HHBDPYBPKKVQLV-LURJTMIESA-N	0	0	191.296	0.846	10	30		ACEERN
C[C@H](CC#N)N[C@@H]1COCC[C@H]1O	710913087	571813826	/nfs/dbraw/zinc/81/38/26/571813826.db2.gz	UJNDXOCUEUIAFJ-IWSPIJDZSA-N	0	0	184.239	0.028	10	30		ACEERN
CC(=O)C(=C(C)O)[N+](=O)[O-]	3592670	571814232	/nfs/dbraw/zinc/81/42/32/571814232.db2.gz	OKTLCBUXSQVMTF-HYXAFXHYSA-N	0	0	145.114	0.642	10	30		ACEERN
CC(C)(C#N)N(C[C@@H](O)CO)C1CC1	687802121	571814269	/nfs/dbraw/zinc/81/42/69/571814269.db2.gz	FVNQYBCKYWYNBB-SECBINFHSA-N	0	0	198.266	0.106	10	30		ACEERN
COCCCOC(=O)CCS	234597725	571814382	/nfs/dbraw/zinc/81/43/82/571814382.db2.gz	NHLYZMNUJOEDKI-UHFFFAOYSA-N	0	0	178.253	0.886	10	30		ACEERN
CC(C)(C#N)CN[C@H]1COCC[C@@H]1O	710915902	571814434	/nfs/dbraw/zinc/81/44/34/571814434.db2.gz	DAWXLGOCGSMRHF-IUCAKERBSA-N	0	0	198.266	0.276	10	30		ACEERN
C#CCCS(=O)(=O)N1CC(=C)C1	710917169	571815031	/nfs/dbraw/zinc/81/50/31/571815031.db2.gz	MOYOVWHWSXBGAD-UHFFFAOYSA-N	0	0	185.248	0.211	10	30		ACEERN
C=C[C@H](C(=O)OC)n1cccn1	301026166	571815155	/nfs/dbraw/zinc/81/51/55/571815155.db2.gz	PLFFSWJZCXRCAU-SSDOTTSWSA-N	0	0	166.180	0.783	10	30		ACEERN
C[N@H+](CCO)[C@H]1CCCC[C@@H]1C#N	37899289	571815651	/nfs/dbraw/zinc/81/56/51/571815651.db2.gz	QFXYBEDHVVSGAB-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
CC1=C[C@@H](O)[C@@H](O)C(C)(C)CC1=O	3927065	571815782	/nfs/dbraw/zinc/81/57/82/571815782.db2.gz	DZJPPPIUXJAURL-VXNVDRBHSA-N	0	0	184.235	0.654	10	30		ACEERN
C=C(C[NH2+]C[C@@]1(C)CCCO1)C(=O)[O-]	235747765	571815785	/nfs/dbraw/zinc/81/57/85/571815785.db2.gz	KHIYYQNMIVVKJF-SNVBAGLBSA-N	0	0	199.250	0.786	10	30		ACEERN
C[N@H+](CCO)[C@@H]1CCCC[C@@H]1C#N	37899288	571815804	/nfs/dbraw/zinc/81/58/04/571815804.db2.gz	QFXYBEDHVVSGAB-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC(C)(C#N)N(C[C@H](O)CO)C1CC1	687802122	571816249	/nfs/dbraw/zinc/81/62/49/571816249.db2.gz	FVNQYBCKYWYNBB-VIFPVBQESA-N	0	0	198.266	0.106	10	30		ACEERN
COC(=O)[C@@H]1CCCN1[C@H](C)CC#N	251472693	571816476	/nfs/dbraw/zinc/81/64/76/571816476.db2.gz	DTMOGMOCENIDAE-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
O=C[C@H]1CCCN1C(=O)C(F)(F)F	39055141	571816803	/nfs/dbraw/zinc/81/68/03/571816803.db2.gz	XTIXUYCMYOKUJL-RXMQYKEDSA-N	0	0	195.140	0.739	10	30		ACEERN
C=C[C@@H](C)n1cnc(C(=O)OC)c1N	234615390	571821582	/nfs/dbraw/zinc/82/15/82/571821582.db2.gz	HJLOFGXVOQTJSG-ZCFIWIBFSA-N	0	0	195.222	0.999	10	30		ACEERN
C[C@H](NCCC#N)c1cc[nH]n1	37906971	571817267	/nfs/dbraw/zinc/81/72/67/571817267.db2.gz	IGOWRFVSCJILIT-ZETCQYMHSA-N	0	0	164.212	0.974	10	30		ACEERN
N#C[C@H]1COCCN1CC1(O)CCC1	687802126	571817686	/nfs/dbraw/zinc/81/76/86/571817686.db2.gz	LONPZJUJBSHBHH-VIFPVBQESA-N	0	0	196.250	0.126	10	30		ACEERN
CCN(CC#N)Cc1nc(C)nn1C	687802123	571817715	/nfs/dbraw/zinc/81/77/15/571817715.db2.gz	KGINYVARQSHHPH-UHFFFAOYSA-N	0	0	193.254	0.469	10	30		ACEERN
COC(C)(C)C[C@H](C#N)OCCO	234609220	571817788	/nfs/dbraw/zinc/81/77/88/571817788.db2.gz	QANBRCAMDUTLSM-MRVPVSSYSA-N	0	0	187.239	0.703	10	30		ACEERN
CN/N=C/c1c(CO)cnc(C)c1O	3644070	571817815	/nfs/dbraw/zinc/81/78/15/571817815.db2.gz	VXKXGHUHOKLXDU-UUILKARUSA-N	0	0	195.222	0.141	10	30		ACEERN
C=C[C@@H](C(=O)OC)n1cccn1	301026167	571817870	/nfs/dbraw/zinc/81/78/70/571817870.db2.gz	PLFFSWJZCXRCAU-ZETCQYMHSA-N	0	0	166.180	0.783	10	30		ACEERN
COC1(CNC(=O)CS)CCC1	234606028	571817903	/nfs/dbraw/zinc/81/79/03/571817903.db2.gz	JMBTYRRLYLJGIQ-UHFFFAOYSA-N	0	0	189.280	0.602	10	30		ACEERN
CN(C[C@@H](O)CO)C1(C#N)CCCC1	687802207	571821529	/nfs/dbraw/zinc/82/15/29/571821529.db2.gz	WXTIZBVQFHYRTP-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
C[C@H](CC#N)N(C)[C@@H]1COCC[C@@H]1O	687802566	571821613	/nfs/dbraw/zinc/82/16/13/571821613.db2.gz	JUIZHAOBHVAYED-BBBLOLIVSA-N	0	0	198.266	0.370	10	30		ACEERN
C=C(C[NH2+]C(C)(C)COC)C(=O)[O-]	234605535	571818245	/nfs/dbraw/zinc/81/82/45/571818245.db2.gz	LRYRWIFSEKCFAX-UHFFFAOYSA-N	0	0	187.239	0.642	10	30		ACEERN
C=C[C@H](C)n1cnc(C(=O)OC)c1N	234614193	571818293	/nfs/dbraw/zinc/81/82/93/571818293.db2.gz	HJLOFGXVOQTJSG-LURJTMIESA-N	0	0	195.222	0.999	10	30		ACEERN
N#C[C@@H]1COCCN1CC1(O)CCC1	687802125	571818652	/nfs/dbraw/zinc/81/86/52/571818652.db2.gz	LONPZJUJBSHBHH-SECBINFHSA-N	0	0	196.250	0.126	10	30		ACEERN
O=C[C@@H]1CCCN1C(=O)C(F)(F)F	39055126	571818795	/nfs/dbraw/zinc/81/87/95/571818795.db2.gz	XTIXUYCMYOKUJL-YFKPBYRVSA-N	0	0	195.140	0.739	10	30		ACEERN
C=C[C@@H](OCCOC)C(=O)OC	301033483	571819010	/nfs/dbraw/zinc/81/90/10/571819010.db2.gz	SHWQKZCYXHZBOM-SSDOTTSWSA-N	0	0	174.196	0.377	10	30		ACEERN
C#CCSCC[NH2+][C@H](C)C(=O)[O-]	231934204	571819617	/nfs/dbraw/zinc/81/96/17/571819617.db2.gz	XABXGPQGEWYQEC-SSDOTTSWSA-N	0	0	187.264	0.416	10	30		ACEERN
CC[C@H](CC#N)N[C@H]1COCC[C@H]1O	710932266	571819640	/nfs/dbraw/zinc/81/96/40/571819640.db2.gz	MIQWQKQTCBSQFE-KXUCPTDWSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@H](CC#N)N(C)[C@@H]1COCC[C@H]1O	687802568	571819668	/nfs/dbraw/zinc/81/96/68/571819668.db2.gz	JUIZHAOBHVAYED-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
C=CCn1cnc(C(=O)OC)c1N	234609893	571819700	/nfs/dbraw/zinc/81/97/00/571819700.db2.gz	VGPCKCHZCOJVKQ-UHFFFAOYSA-N	0	0	181.195	0.438	10	30		ACEERN
CC/N=C1/NC(=O)[C@H](C)S1	39060210	571819729	/nfs/dbraw/zinc/81/97/29/571819729.db2.gz	NQQNDGYJNGTSSI-BYPYZUCNSA-N	0	0	158.226	0.614	10	30		ACEERN
CN[C@@H](C#N)CCN1CCO[C@H](C)C1	251736627	571819734	/nfs/dbraw/zinc/81/97/34/571819734.db2.gz	KPEXZPIEUHHJCY-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
C=CCCn1cnc(C(=O)OC)c1N	234610475	571819775	/nfs/dbraw/zinc/81/97/75/571819775.db2.gz	LBTMELRJGLKQAI-UHFFFAOYSA-N	0	0	195.222	0.828	10	30		ACEERN
CCOC(=O)/C(=C/C(C)=O)OC	39385502	571820026	/nfs/dbraw/zinc/82/00/26/571820026.db2.gz	ZBZWLIRSCNDUSJ-ALCCZGGFSA-N	0	0	172.180	0.669	10	30		ACEERN
Cc1nc(CN(C)[C@H](C)C#N)n(C)n1	687802316	571824787	/nfs/dbraw/zinc/82/47/87/571824787.db2.gz	QOIQAANUMZDWFQ-SSDOTTSWSA-N	0	0	193.254	0.467	10	30		ACEERN
CN(C[C@H](O)CO)C1(C#N)CCCC1	687802208	571820188	/nfs/dbraw/zinc/82/01/88/571820188.db2.gz	WXTIZBVQFHYRTP-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
C[C@H](CC#N)N(C)[C@H]1COCC[C@H]1O	687802567	571820283	/nfs/dbraw/zinc/82/02/83/571820283.db2.gz	JUIZHAOBHVAYED-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C(N)=O)C(C)C	231967677	571820293	/nfs/dbraw/zinc/82/02/93/571820293.db2.gz	VVKPPXUGJBOBEC-JGVFFNPUSA-N	0	0	183.255	0.388	10	30		ACEERN
C[C@]([NH3+])(/C=C\CC#N)C(=O)[O-]	39057696	571820315	/nfs/dbraw/zinc/82/03/15/571820315.db2.gz	KUHQIVNKAOEVLX-ZZZKRKDRSA-N	0	0	154.169	0.258	10	30		ACEERN
C=C(C[NH2+]CC1(OC)CCC1)C(=O)[O-]	234616475	571820462	/nfs/dbraw/zinc/82/04/62/571820462.db2.gz	VZNPUUWYDXOYTP-UHFFFAOYSA-N	0	0	199.250	0.786	10	30		ACEERN
CCN(CC#N)CCCc1ncno1	687802199	571820548	/nfs/dbraw/zinc/82/05/48/571820548.db2.gz	HSYFYTPKZKYSOI-UHFFFAOYSA-N	0	0	194.238	0.848	10	30		ACEERN
CC[C@H](CC#N)N[C@H]1COCC[C@@H]1O	710932267	571820551	/nfs/dbraw/zinc/82/05/51/571820551.db2.gz	MIQWQKQTCBSQFE-UTLUCORTSA-N	0	0	198.266	0.418	10	30		ACEERN
CN(CCCC#N)Cc1ncnn1C	687802272	571820552	/nfs/dbraw/zinc/82/05/52/571820552.db2.gz	JRJIQJVBFAGPFI-UHFFFAOYSA-N	0	0	193.254	0.551	10	30		ACEERN
CC#CC#CC#C/C=C/C(=O)OC	4097594	571820581	/nfs/dbraw/zinc/82/05/81/571820581.db2.gz	LBAVIXQTLKRIGP-MDZDMXLPSA-N	0	0	172.183	0.746	10	30	endogenous,in-man	ACEERN
COCCN(C)C(=O)[C@H](C)S	234613614	571820979	/nfs/dbraw/zinc/82/09/79/571820979.db2.gz	ZQAVKSQUUOZQRU-LURJTMIESA-N	0	0	177.269	0.410	10	30		ACEERN
C[C@@]([NH3+])(/C=C\CC#N)C(=O)[O-]	39057695	571821000	/nfs/dbraw/zinc/82/10/00/571821000.db2.gz	KUHQIVNKAOEVLX-DQZUBPPWSA-N	0	0	154.169	0.258	10	30		ACEERN
O=C[C@@H]1C(=O)O[C@@H]2CC=C[C@H]21	4100210	571821069	/nfs/dbraw/zinc/82/10/69/571821069.db2.gz	OGZPLQJNQZVKHR-LYFYHCNISA-N	0	0	152.149	0.303	10	30		ACEERN
COCCN(C)C(=O)CCS	234610599	571821144	/nfs/dbraw/zinc/82/11/44/571821144.db2.gz	JVRKGTSGXCXFAE-UHFFFAOYSA-N	0	0	177.269	0.411	10	30		ACEERN
CC[C@H](CC#N)N[C@@H]1COCC[C@@H]1O	710932265	571821167	/nfs/dbraw/zinc/82/11/67/571821167.db2.gz	MIQWQKQTCBSQFE-BBBLOLIVSA-N	0	0	198.266	0.418	10	30		ACEERN
COCCN(C)C(=O)[C@@H](C)S	234612687	571821188	/nfs/dbraw/zinc/82/11/88/571821188.db2.gz	ZQAVKSQUUOZQRU-ZCFIWIBFSA-N	0	0	177.269	0.410	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1ccncn1	75580069	571821317	/nfs/dbraw/zinc/82/13/17/571821317.db2.gz	KFWNTZSTJIPOQF-SSDOTTSWSA-N	0	0	191.190	0.647	10	30		ACEERN
C=C[C@H](OCCOC)C(=O)OC	301033484	571821332	/nfs/dbraw/zinc/82/13/32/571821332.db2.gz	SHWQKZCYXHZBOM-ZETCQYMHSA-N	0	0	174.196	0.377	10	30		ACEERN
CC/N=C1/NC(=O)[C@@H](C)S1	39060212	571821560	/nfs/dbraw/zinc/82/15/60/571821560.db2.gz	NQQNDGYJNGTSSI-SCSAIBSYSA-N	0	0	158.226	0.614	10	30		ACEERN
NC(N)=NC(=O)c1c(F)cccc1F	3960812	571821679	/nfs/dbraw/zinc/82/16/79/571821679.db2.gz	WNWIHEHUAMDDEM-UHFFFAOYSA-N	0	0	199.160	0.378	10	30		ACEERN
CC[C@H](C)NC(=O)CN(C)[C@H](C)C#N	251766943	571821682	/nfs/dbraw/zinc/82/16/82/571821682.db2.gz	IBGAMLCGKJTHJV-DTWKUNHWSA-N	0	0	197.282	0.745	10	30		ACEERN
O=C[C@@H]1C(=O)O[C@H]2CC=C[C@@H]21	4100214	571821702	/nfs/dbraw/zinc/82/17/02/571821702.db2.gz	OGZPLQJNQZVKHR-VQVTYTSYSA-N	0	0	152.149	0.303	10	30		ACEERN
CC[C@@H](C)NC(=O)CN(C)[C@H](C)C#N	251766944	571821726	/nfs/dbraw/zinc/82/17/26/571821726.db2.gz	IBGAMLCGKJTHJV-RKDXNWHRSA-N	0	0	197.282	0.745	10	30		ACEERN
C#CCCn1cnc(C(=O)OC)c1N	234609935	571821774	/nfs/dbraw/zinc/82/17/74/571821774.db2.gz	GVKLVBHVTPULSY-UHFFFAOYSA-N	0	0	193.206	0.275	10	30		ACEERN
COC(C)(C)CCOC/C(N)=N/O	234613001	571821990	/nfs/dbraw/zinc/82/19/90/571821990.db2.gz	XHDZZOYXPUUCSU-UHFFFAOYSA-N	0	0	190.243	0.565	10	30		ACEERN
CN(CC#N)N=O	27860367	571822044	/nfs/dbraw/zinc/82/20/44/571822044.db2.gz	KJIVJRGXJXQEQK-UHFFFAOYSA-N	0	0	99.093	0.123	10	30		ACEERN
Cc1cc(C#N)ccc1NCC(N)=O	37996176	571822087	/nfs/dbraw/zinc/82/20/87/571822087.db2.gz	PGKDIKFBOXXQJN-UHFFFAOYSA-N	0	0	189.218	0.764	10	30		ACEERN
C[C@H](C#N)C[N@H+](C)[C@H](C)CC(=O)[O-]	251703779	571822247	/nfs/dbraw/zinc/82/22/47/571822247.db2.gz	XPEZZHOIZJSHSP-HTQZYQBOSA-N	0	0	184.239	0.941	10	30		ACEERN
C[C@H](CC#N)N(C)[C@H]1COCC[C@@H]1O	687802569	571822329	/nfs/dbraw/zinc/82/23/29/571822329.db2.gz	JUIZHAOBHVAYED-UTLUCORTSA-N	0	0	198.266	0.370	10	30		ACEERN
CCCN(CC#N)[C@@H]1COCC[C@H]1O	687802368	571822814	/nfs/dbraw/zinc/82/28/14/571822814.db2.gz	LQTZXMXSDYGCSC-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(C)N(CCC#N)[C@H](C[NH3+])C(=O)[O-]	301031889	571822886	/nfs/dbraw/zinc/82/28/86/571822886.db2.gz	RQWRPMSEGMPDBP-MRVPVSSYSA-N	0	0	199.254	0.022	10	30		ACEERN
CCOC(=O)CNC(C)=CC(C)=O	206740513	571823252	/nfs/dbraw/zinc/82/32/52/571823252.db2.gz	GZHCYRZFDQBRLU-ALCCZGGFSA-N	0	0	185.223	0.632	10	30		ACEERN
C[C@]([NH3+])(/C=C\CCC#N)C(=O)[O-]	39058673	571823442	/nfs/dbraw/zinc/82/34/42/571823442.db2.gz	HVHGUALGLIAECP-NHLYECAPSA-N	0	0	168.196	0.648	10	30		ACEERN
C=C(C[NH2+]Cc1cc(C)no1)C(=O)[O-]	235756974	571823577	/nfs/dbraw/zinc/82/35/77/571823577.db2.gz	POAIOERPAHCWLE-UHFFFAOYSA-N	0	0	196.206	0.713	10	30		ACEERN
C=CCN(CCOC)C(=O)CC(C)=O	234626945	571823744	/nfs/dbraw/zinc/82/37/44/571823744.db2.gz	JRGGJFRJHVEFPD-UHFFFAOYSA-N	0	0	199.250	0.627	10	30		ACEERN
C#CC[C@H](CC1(OC)CCC1)NN	234626356	571823772	/nfs/dbraw/zinc/82/37/72/571823772.db2.gz	MUAOSENZZYUTPB-SECBINFHSA-N	0	0	182.267	0.801	10	30		ACEERN
CCCN(CC#N)[C@@H]1COCC[C@@H]1O	687802371	571823805	/nfs/dbraw/zinc/82/38/05/571823805.db2.gz	LQTZXMXSDYGCSC-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(C)N(CCC#N)[C@@H](C[NH3+])C(=O)[O-]	301031890	571824133	/nfs/dbraw/zinc/82/41/33/571824133.db2.gz	RQWRPMSEGMPDBP-QMMMGPOBSA-N	0	0	199.254	0.022	10	30		ACEERN
COC(=O)CC(=O)C=C(C)OC	206778147	571824291	/nfs/dbraw/zinc/82/42/91/571824291.db2.gz	OVMWEQZGWOVYDJ-XQRVVYSFSA-N	0	0	172.180	0.669	10	30		ACEERN
Cc1cc[n+](CC(=O)[O-])cc1	4567066	571824335	/nfs/dbraw/zinc/82/43/35/571824335.db2.gz	WKHQBBGIFKFZEF-UHFFFAOYSA-O	0	0	152.173	0.367	10	30		ACEERN
C=C[C@H](OC1COC1)C(=O)OC	301032898	571824423	/nfs/dbraw/zinc/82/44/23/571824423.db2.gz	SCSKPLZTXXFOLL-ZETCQYMHSA-N	0	0	172.180	0.129	10	30		ACEERN
O[C@@H]1CCC[C@H]1S	4362863	571824677	/nfs/dbraw/zinc/82/46/77/571824677.db2.gz	BSQRYKFTXPXVIK-RFZPGFLSSA-N	0	0	118.201	0.830	10	30		ACEERN
CCOC(=O)C#CC(C)(C)OC(N)=O	39614952	571824760	/nfs/dbraw/zinc/82/47/60/571824760.db2.gz	UIBRDVRACLSFLV-UHFFFAOYSA-N	0	0	199.206	0.427	10	30		ACEERN
CCCN(CC#N)[C@H]1COCC[C@H]1O	687802370	571824949	/nfs/dbraw/zinc/82/49/49/571824949.db2.gz	LQTZXMXSDYGCSC-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
COCCCN(C)C(=O)CCS	234624542	571825276	/nfs/dbraw/zinc/82/52/76/571825276.db2.gz	VOWOILLXQRFCSE-UHFFFAOYSA-N	0	0	191.296	0.801	10	30		ACEERN
C=CCN(CC=C)[C@@H](C[NH3+])C(=O)[O-]	301032882	571825414	/nfs/dbraw/zinc/82/54/14/571825414.db2.gz	SCNLRVXMELWHFB-QMMMGPOBSA-N	0	0	184.239	0.072	10	30		ACEERN
C=CCN(CC=C)[C@H](C[NH3+])C(=O)[O-]	301032881	571826371	/nfs/dbraw/zinc/82/63/71/571826371.db2.gz	SCNLRVXMELWHFB-MRVPVSSYSA-N	0	0	184.239	0.072	10	30		ACEERN
CC/C=C(\C)C(=O)NO	118698773	571826521	/nfs/dbraw/zinc/82/65/21/571826521.db2.gz	GKKUCNUNHBCHTF-SNAWJCMRSA-N	0	0	129.159	0.848	10	30		ACEERN
Cc1nc(CN(C)[C@@H](C)C#N)n(C)n1	687802317	571826560	/nfs/dbraw/zinc/82/65/60/571826560.db2.gz	QOIQAANUMZDWFQ-ZETCQYMHSA-N	0	0	193.254	0.467	10	30		ACEERN
CCCN(CC#N)[C@H]1COCC[C@@H]1O	687802369	571826568	/nfs/dbraw/zinc/82/65/68/571826568.db2.gz	LQTZXMXSDYGCSC-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
COc1cccc(C[C@@H](O)C=O)c1F	160486129	571826685	/nfs/dbraw/zinc/82/66/85/571826685.db2.gz	KCGLGEGDQDEDTK-MRVPVSSYSA-N	0	0	198.193	0.937	10	30		ACEERN
C=CCN(CCOC)C(=O)C(F)F	234625170	571826739	/nfs/dbraw/zinc/82/67/39/571826739.db2.gz	AUUXUODHBYGWNV-UHFFFAOYSA-N	0	0	193.193	0.913	10	30		ACEERN
C[C@@]([NH3+])(/C=C\CCC#N)C(=O)[O-]	39058672	571826740	/nfs/dbraw/zinc/82/67/40/571826740.db2.gz	HVHGUALGLIAECP-QIUOEGRZSA-N	0	0	168.196	0.648	10	30		ACEERN
C=CC[C@H](C)ON	206818273	571826791	/nfs/dbraw/zinc/82/67/91/571826791.db2.gz	UMZGOHNDJIQELP-YFKPBYRVSA-N	0	0	101.149	0.841	10	30		ACEERN
COCC#CCN1C(=O)C[C@@H](C)[C@H]1C	687802602	571827159	/nfs/dbraw/zinc/82/71/59/571827159.db2.gz	QAYMGBMHCHDPJL-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
COCC#CCN1C(=O)C[C@@H](C)[C@@H]1C	687802605	571827307	/nfs/dbraw/zinc/82/73/07/571827307.db2.gz	QAYMGBMHCHDPJL-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
COCC#CCN1C(=O)C[C@H](C)[C@H]1C	687802604	571827323	/nfs/dbraw/zinc/82/73/23/571827323.db2.gz	QAYMGBMHCHDPJL-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
COCC#CCN1C(=O)C[C@H](C)[C@@H]1C	687802603	571827417	/nfs/dbraw/zinc/82/74/17/571827417.db2.gz	QAYMGBMHCHDPJL-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
CNC(=O)ON=C(C)C	4917745	571828333	/nfs/dbraw/zinc/82/83/33/571828333.db2.gz	DYHDSNLVRHBLIR-UHFFFAOYSA-N	0	0	130.147	0.738	10	30		ACEERN
COCCNC1(C#N)CC(C)C1	234627774	571828207	/nfs/dbraw/zinc/82/82/07/571828207.db2.gz	JTHQGORSWIEEIO-UHFFFAOYSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@@H]1C[C@](C)(C=O)COC1=O	39062877	571828461	/nfs/dbraw/zinc/82/84/61/571828461.db2.gz	JJOPZWWHUABXAJ-HTRCEHHLSA-N	0	0	156.181	0.775	10	30		ACEERN
CN(Cc1ncon1)C1(C#N)CCC1	687802894	571828473	/nfs/dbraw/zinc/82/84/73/571828473.db2.gz	GGHNONOJVWVINE-UHFFFAOYSA-N	0	0	192.222	0.948	10	30		ACEERN
CC#CCCN1C(=O)COC(=O)[C@@H]1C	687802932	571828509	/nfs/dbraw/zinc/82/85/09/571828509.db2.gz	MVHWADVGAAMFBE-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
CC1(C)CC(=O)O[C@H](C=O)C1	39063030	571828524	/nfs/dbraw/zinc/82/85/24/571828524.db2.gz	URUBBTZBUPJNEL-LURJTMIESA-N	0	0	156.181	0.917	10	30		ACEERN
C#C[C@@H](CC1(OC)CCC1)NN	234628226	571828575	/nfs/dbraw/zinc/82/85/75/571828575.db2.gz	KXPSUBOBKBOHPA-QMMMGPOBSA-N	0	0	168.240	0.411	10	30		ACEERN
CN[C@](C)(C#N)CN1CC[C@@H](OC)C1	234457439	571828586	/nfs/dbraw/zinc/82/85/86/571828586.db2.gz	ZVYYXRAYFDJPCL-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CO/C=C\C(=O)C(C)(OC)OC	207051362	571828636	/nfs/dbraw/zinc/82/86/36/571828636.db2.gz	PMCKZYKTSCTAFG-WAYWQWQTSA-N	0	0	174.196	0.725	10	30		ACEERN
COCCNC1(C#N)CC(OC)C1	234627815	571828644	/nfs/dbraw/zinc/82/86/44/571828644.db2.gz	HFXIJQUWDYSLOQ-UHFFFAOYSA-N	0	0	184.239	0.294	10	30		ACEERN
O=C[C@@H]1C[C@H]2CCCCN2O1	39062775	571828709	/nfs/dbraw/zinc/82/87/09/571828709.db2.gz	VDZGIIOVACLOED-SFYZADRCSA-N	0	0	155.197	0.744	10	30		ACEERN
C#CC[C@@H](CC1(OC)CCC1)NN	234629930	571828721	/nfs/dbraw/zinc/82/87/21/571828721.db2.gz	MUAOSENZZYUTPB-VIFPVBQESA-N	0	0	182.267	0.801	10	30		ACEERN
C[C@H]1C[C@@](C)(C=O)COC1=O	39062875	571828792	/nfs/dbraw/zinc/82/87/92/571828792.db2.gz	JJOPZWWHUABXAJ-XPUUQOCRSA-N	0	0	156.181	0.775	10	30		ACEERN
CC[C@H](O)C#C/C=C\OC	206952711	571828815	/nfs/dbraw/zinc/82/88/15/571828815.db2.gz	OGNLSFISSYQNNS-TVSKSKRASA-N	0	0	140.182	0.921	10	30		ACEERN
CN1CCN(CCC2CC2)[C@@H](C#N)C1	687803077	571828957	/nfs/dbraw/zinc/82/89/57/571828957.db2.gz	UOGUSFMBSOAGKB-NSHDSACASA-N	0	0	193.294	0.926	10	30		ACEERN
C[C@H]1C[C@](C)(C=O)COC1=O	39062879	571829149	/nfs/dbraw/zinc/82/91/49/571829149.db2.gz	JJOPZWWHUABXAJ-POYBYMJQSA-N	0	0	156.181	0.775	10	30		ACEERN
COC(=O)C/N=C\c1ccc(O)cc1	110909371	571829187	/nfs/dbraw/zinc/82/91/87/571829187.db2.gz	KYALTQVOJDWUFI-WDZFZDKYSA-N	0	0	193.202	0.984	10	30		ACEERN
O=C[C@H]1CON2CCCC[C@H]12	39062771	571829288	/nfs/dbraw/zinc/82/92/88/571829288.db2.gz	BJRBAPNASVLWNP-JGVFFNPUSA-N	0	0	155.197	0.601	10	30		ACEERN
C=C[C@@H](CC1(OC)CCC1)NN	234628452	571829289	/nfs/dbraw/zinc/82/92/89/571829289.db2.gz	LKNOALLVDGABLM-QMMMGPOBSA-N	0	0	170.256	0.964	10	30		ACEERN
O=C[C@H]1C[C@@H]2CCC(=O)N2C1	39062452	571829375	/nfs/dbraw/zinc/82/93/75/571829375.db2.gz	HEHQLVDVXGJRNC-BQBZGAKWSA-N	0	0	153.181	0.196	10	30		ACEERN
COC1(OC)CC[C@@H]1NC[C@@H](C)C#N	710958206	571832953	/nfs/dbraw/zinc/83/29/53/571832953.db2.gz	IZOGQZWNTPIFKE-IUCAKERBSA-N	0	0	198.266	0.887	10	30		ACEERN
CC#CCCN1C(=O)COC(=O)[C@H]1C	687802931	571829771	/nfs/dbraw/zinc/82/97/71/571829771.db2.gz	MVHWADVGAAMFBE-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
CN1CCN(CCC2CC2)[C@H](C#N)C1	687803076	571830055	/nfs/dbraw/zinc/83/00/55/571830055.db2.gz	UOGUSFMBSOAGKB-LLVKDONJSA-N	0	0	193.294	0.926	10	30		ACEERN
O=C[C@H]1CC(=O)N2CCC[C@H]12	39062432	571830161	/nfs/dbraw/zinc/83/01/61/571830161.db2.gz	CAODCSLILPTPER-RNFRBKRXSA-N	0	0	153.181	0.196	10	30		ACEERN
COC(=O)C(C(C)=O)=C1CCCN1	206846826	571830286	/nfs/dbraw/zinc/83/02/86/571830286.db2.gz	AILRMJAYEDOFSS-FPLPWBNLSA-N	0	0	183.207	0.386	10	30		ACEERN
C[C@@H]1C[C@@](C)(C=O)COC1=O	39062874	571830353	/nfs/dbraw/zinc/83/03/53/571830353.db2.gz	JJOPZWWHUABXAJ-SVRRBLITSA-N	0	0	156.181	0.775	10	30		ACEERN
COCOC[C@@H]1C=CC(=O)[C@@H]1C	209926532	571830417	/nfs/dbraw/zinc/83/04/17/571830417.db2.gz	TVFNITBQVLNROT-SFYZADRCSA-N	0	0	170.208	0.998	10	30		ACEERN
CC[C@@H](O)C#C/C=C\OC	206952794	571830435	/nfs/dbraw/zinc/83/04/35/571830435.db2.gz	OGNLSFISSYQNNS-GRKOMRHMSA-N	0	0	140.182	0.921	10	30		ACEERN
O=C[C@H]1CC[C@H](CCO)O1	39061456	571830541	/nfs/dbraw/zinc/83/05/41/571830541.db2.gz	JSCNNZARUZNVFI-RNFRBKRXSA-N	0	0	144.170	0.115	10	30		ACEERN
O=C[C@@H]1COC2(CCCC2)O1	39062890	571830548	/nfs/dbraw/zinc/83/05/48/571830548.db2.gz	FXQLPHIRKYYRDF-SSDOTTSWSA-N	0	0	156.181	0.871	10	30		ACEERN
O=C[C@H]1CC[C@@H](CCO)O1	39061452	571830623	/nfs/dbraw/zinc/83/06/23/571830623.db2.gz	JSCNNZARUZNVFI-NKWVEPMBSA-N	0	0	144.170	0.115	10	30		ACEERN
O=C[C@@H]1CON2CCCC[C@H]12	39062769	571830875	/nfs/dbraw/zinc/83/08/75/571830875.db2.gz	BJRBAPNASVLWNP-HTQZYQBOSA-N	0	0	155.197	0.601	10	30		ACEERN
CCC1(C=O)COC(C)OC1	39063267	571830889	/nfs/dbraw/zinc/83/08/89/571830889.db2.gz	JJEFVWDSGCQYPM-UHFFFAOYSA-N	0	0	158.197	0.975	10	30		ACEERN
O=C[C@@H]1CC[C@H](CCO)O1	39061458	571830898	/nfs/dbraw/zinc/83/08/98/571830898.db2.gz	JSCNNZARUZNVFI-RQJHMYQMSA-N	0	0	144.170	0.115	10	30		ACEERN
CC1(C)O[C@@H]2C=C[C@@H]3O[C@@H]3[C@@H]2O1	4978689	571830980	/nfs/dbraw/zinc/83/09/80/571830980.db2.gz	GAUDXMCZQNKKEF-FKSUSPILSA-N	0	0	168.192	0.844	10	30		ACEERN
O[C@H](CS)CCS	5113774	571831039	/nfs/dbraw/zinc/83/10/39/571831039.db2.gz	FYGHZYCYGRNJGD-BYPYZUCNSA-N	0	0	138.257	0.597	10	30		ACEERN
C#CC(C)(C)NC(=O)COCC	78474614	571831052	/nfs/dbraw/zinc/83/10/52/571831052.db2.gz	CEPWEZZRIFMSEK-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C[C@H]1OCC[C@H](C=O)CO1	39061483	571831286	/nfs/dbraw/zinc/83/12/86/571831286.db2.gz	GBJHYDAATLPKJP-NKWVEPMBSA-N	0	0	144.170	0.584	10	30		ACEERN
COC1(OC)CC[C@H]1NC[C@H](C)C#N	710958210	571831358	/nfs/dbraw/zinc/83/13/58/571831358.db2.gz	IZOGQZWNTPIFKE-RKDXNWHRSA-N	0	0	198.266	0.887	10	30		ACEERN
O=C[C@@H]1C[C@@H]2CCC(=O)N2C1	39062454	571831364	/nfs/dbraw/zinc/83/13/64/571831364.db2.gz	HEHQLVDVXGJRNC-RQJHMYQMSA-N	0	0	153.181	0.196	10	30		ACEERN
C#CC[NH2+][C@H](C)CC(=O)OC	35747461	571831449	/nfs/dbraw/zinc/83/14/49/571831449.db2.gz	QQLOBELSWWKOSJ-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
O=C=C1C=CC=CC1=O	5133086	571831473	/nfs/dbraw/zinc/83/14/73/571831473.db2.gz	MCYLBKWHWSBJCZ-UHFFFAOYSA-N	0	0	120.107	0.440	10	30		ACEERN
C=CC(O)=CC(C)=O	5114139	571831483	/nfs/dbraw/zinc/83/14/83/571831483.db2.gz	MSLCOWHBLCTBOW-UHFFFAOYSA-N	0	0	112.128	0.721	10	30		ACEERN
C[C@@H]1OCC[C@@H](C=O)CO1	39061484	571831486	/nfs/dbraw/zinc/83/14/86/571831486.db2.gz	GBJHYDAATLPKJP-RQJHMYQMSA-N	0	0	144.170	0.584	10	30		ACEERN
CC1(C)CC(=O)O[C@@H](C=O)C1	39063028	571831636	/nfs/dbraw/zinc/83/16/36/571831636.db2.gz	URUBBTZBUPJNEL-ZCFIWIBFSA-N	0	0	156.181	0.917	10	30		ACEERN
O=C[C@@H]1CC[C@@H](CCO)O1	39061454	571831708	/nfs/dbraw/zinc/83/17/08/571831708.db2.gz	JSCNNZARUZNVFI-BQBZGAKWSA-N	0	0	144.170	0.115	10	30		ACEERN
O=CC1C=C1	5133145	571831950	/nfs/dbraw/zinc/83/19/50/571831950.db2.gz	XWTYFWLGFNQPJP-UHFFFAOYSA-N	0	0	68.075	0.371	10	30		ACEERN
O[C@@H]1C=C[C@@H]2O[C@@H]2C1	5063163	571832234	/nfs/dbraw/zinc/83/22/34/571832234.db2.gz	XQQNCQNINLORJV-NGJCXOISSA-N	0	0	112.128	0.075	10	30		ACEERN
COC1(OC)CC[C@H]1NC[C@@H](C)C#N	710958201	571832329	/nfs/dbraw/zinc/83/23/29/571832329.db2.gz	IZOGQZWNTPIFKE-DTWKUNHWSA-N	0	0	198.266	0.887	10	30		ACEERN
COC1(OC)CC[C@@H]1NC[C@H](C)C#N	710958197	571832374	/nfs/dbraw/zinc/83/23/74/571832374.db2.gz	IZOGQZWNTPIFKE-BDAKNGLRSA-N	0	0	198.266	0.887	10	30		ACEERN
C=CCN(CCOC)C(=O)CS	234631614	571832903	/nfs/dbraw/zinc/83/29/03/571832903.db2.gz	XDAAJDKEPYJCKD-UHFFFAOYSA-N	0	0	189.280	0.577	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@H]1C	393335907	571832985	/nfs/dbraw/zinc/83/29/85/571832985.db2.gz	DQKJEOYBMRIZCH-RNFRBKRXSA-N	0	0	170.212	0.533	10	30		ACEERN
C=C[C@H](CC1(OC)CCC1)NN	234631592	571833195	/nfs/dbraw/zinc/83/31/95/571833195.db2.gz	LKNOALLVDGABLM-MRVPVSSYSA-N	0	0	170.256	0.964	10	30		ACEERN
O[C@@H](CS)CCS	5113776	571833311	/nfs/dbraw/zinc/83/33/11/571833311.db2.gz	FYGHZYCYGRNJGD-SCSAIBSYSA-N	0	0	138.257	0.597	10	30		ACEERN
C#CC[NH2+][C@@H](C)CC(=O)OC	35747459	571833332	/nfs/dbraw/zinc/83/33/32/571833332.db2.gz	QQLOBELSWWKOSJ-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
CON=CC(=O)N[C@H]1CC[C@H]1C	393335908	571833555	/nfs/dbraw/zinc/83/35/55/571833555.db2.gz	DQKJEOYBMRIZCH-RQJHMYQMSA-N	0	0	170.212	0.533	10	30		ACEERN
C#C[C@H](CC1(OC)CCC1)NN	234631420	571833798	/nfs/dbraw/zinc/83/37/98/571833798.db2.gz	KXPSUBOBKBOHPA-MRVPVSSYSA-N	0	0	168.240	0.411	10	30		ACEERN
CON=CC(=O)N[C@H]1CC[C@@H]1C	393335905	571833840	/nfs/dbraw/zinc/83/38/40/571833840.db2.gz	DQKJEOYBMRIZCH-BQBZGAKWSA-N	0	0	170.212	0.533	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@@H]1C	393335906	571833847	/nfs/dbraw/zinc/83/38/47/571833847.db2.gz	DQKJEOYBMRIZCH-NKWVEPMBSA-N	0	0	170.212	0.533	10	30		ACEERN
CC[C@@H](C(=O)NC1CCC1)/C(N)=N/O	52213590	571833869	/nfs/dbraw/zinc/83/38/69/571833869.db2.gz	SDJXGNXUQGHNPW-SSDOTTSWSA-N	0	0	199.254	0.428	10	30		ACEERN
N#Cc1cccn1[C@@H]1CCCNC1=O	687803093	571833900	/nfs/dbraw/zinc/83/39/00/571833900.db2.gz	DHCFOLSFYYWJDL-SECBINFHSA-N	0	0	189.218	0.811	10	30		ACEERN
CC(=O)C1=C(C)O[C@@](C)(C(N)=O)C1	38234620	571836354	/nfs/dbraw/zinc/83/63/54/571836354.db2.gz	KZYROXZRUDIHMI-SECBINFHSA-N	0	0	183.207	0.514	10	30		ACEERN
C#CCCNC(=O)C[C@@H]1CCCO1	78637355	571834173	/nfs/dbraw/zinc/83/41/73/571834173.db2.gz	PYOIKKLATSPDQI-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
C/C(=N/N)c1ccco1	5220797	571834875	/nfs/dbraw/zinc/83/48/75/571834875.db2.gz	MTYFPTVSNAEVKN-YVMONPNESA-N	0	0	124.143	0.962	10	30		ACEERN
CCn1cc([C@@H](O)CC#N)cn1	234216787	571834192	/nfs/dbraw/zinc/83/41/92/571834192.db2.gz	OMEXYEACJPFUHD-QMMMGPOBSA-N	0	0	165.196	0.850	10	30		ACEERN
CC[C@H](C(=O)NC1CCC1)/C(N)=N/O	52213587	571834287	/nfs/dbraw/zinc/83/42/87/571834287.db2.gz	SDJXGNXUQGHNPW-ZETCQYMHSA-N	0	0	199.254	0.428	10	30		ACEERN
CC[C@H](NC(=O)[C@H]1C[C@H]1C)C(N)=NO	252453813	571834292	/nfs/dbraw/zinc/83/42/92/571834292.db2.gz	VVGRBHBRKNTJGI-VQVTYTSYSA-N	0	0	199.254	0.284	10	30		ACEERN
C=C(C)C(=O)OCO	5194860	571834382	/nfs/dbraw/zinc/83/43/82/571834382.db2.gz	UACSZOWTRIJIFU-UHFFFAOYSA-N	0	0	116.116	0.056	10	30		ACEERN
C=CCSC[C@@H](N)C(=O)OCC	78683714	571834495	/nfs/dbraw/zinc/83/44/95/571834495.db2.gz	HIYFJOIQWDDPQV-SSDOTTSWSA-N	0	0	189.280	0.796	10	30		ACEERN
C#CCCNC(=O)C[C@H]1CCCO1	78637357	571834598	/nfs/dbraw/zinc/83/45/98/571834598.db2.gz	PYOIKKLATSPDQI-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
CC(=O)N(C)CCS	5196661	571834599	/nfs/dbraw/zinc/83/45/99/571834599.db2.gz	LDAUOBUOYLAKLI-UHFFFAOYSA-N	0	0	133.216	0.395	10	30		ACEERN
COCO[C@H](C)C=O	38233801	571836166	/nfs/dbraw/zinc/83/61/66/571836166.db2.gz	DCVYJILSQVNHOZ-RXMQYKEDSA-N	0	0	118.132	0.194	10	30		ACEERN
CC(=O)/C=N/N(C)C	5159282	571834624	/nfs/dbraw/zinc/83/46/24/571834624.db2.gz	AWQZMAZPSUPMRF-GQCTYLIASA-N	0	0	114.148	0.123	10	30		ACEERN
CC(=O)NCCC1=CC(=O)C(=O)C=C1	5160170	571834770	/nfs/dbraw/zinc/83/47/70/571834770.db2.gz	WALUDRYRFZLUJY-UHFFFAOYSA-N	0	0	193.202	0.147	10	30		ACEERN
CN(C)/C=C\C(=O)/C=C\N(C)C	100255848	571834807	/nfs/dbraw/zinc/83/48/07/571834807.db2.gz	KOAXIIOHPXRHHO-SFECMWDFSA-N	0	0	168.240	0.706	10	30		ACEERN
C#CCC(=O)N1CC[C@H](C(=O)OC)C1	234634892	571834854	/nfs/dbraw/zinc/83/48/54/571834854.db2.gz	BLAPBOGAOWOKPP-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
CC[C@H](NC(=O)[C@@H]1C[C@H]1C)C(N)=NO	252453812	571837443	/nfs/dbraw/zinc/83/74/43/571837443.db2.gz	VVGRBHBRKNTJGI-QYNIQEEDSA-N	0	0	199.254	0.284	10	30		ACEERN
CC[C@H](CC#N)N1CCOC[C@H]1CO	253070398	571835182	/nfs/dbraw/zinc/83/51/82/571835182.db2.gz	MIPLHRVDJCWWIW-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1nn(C)c2oc(N)c(C#N)c12	76207932	571835347	/nfs/dbraw/zinc/83/53/47/571835347.db2.gz	IGQXUMPFFMONLI-UHFFFAOYSA-N	0	0	176.179	0.929	10	30		ACEERN
C=CCO[C@@H]1CN[C@H](C(=O)OC)C1	78689468	571835352	/nfs/dbraw/zinc/83/53/52/571835352.db2.gz	ANGUKKFAWJGCEW-YUMQZZPRSA-N	0	0	185.223	0.093	10	30		ACEERN
C[C@H](CC(N)=NO)NC(=O)[C@@H]1C[C@H]1C	252453959	571835377	/nfs/dbraw/zinc/83/53/77/571835377.db2.gz	CBRUQNPYAGZAAC-FSDSQADBSA-N	0	0	199.254	0.284	10	30		ACEERN
CC[C@@H](CC#N)N1CCC[C@H]1C(N)=O	252434394	571835384	/nfs/dbraw/zinc/83/53/84/571835384.db2.gz	PBMRUKLIKGDUNA-IUCAKERBSA-N	0	0	195.266	0.628	10	30		ACEERN
C[C@H](CC(N)=NO)NC(=O)[C@H]1C[C@H]1C	252453960	571835424	/nfs/dbraw/zinc/83/54/24/571835424.db2.gz	CBRUQNPYAGZAAC-QYNIQEEDSA-N	0	0	199.254	0.284	10	30		ACEERN
COC(=O)/C=C/C(=O)C(C)C	38220318	571837827	/nfs/dbraw/zinc/83/78/27/571837827.db2.gz	MXGDZSJYAGQXTM-SNAWJCMRSA-N	0	0	156.181	0.941	10	30		ACEERN
N#Cc1cccn1[C@H]1CCCNC1=O	687803094	571835495	/nfs/dbraw/zinc/83/54/95/571835495.db2.gz	DHCFOLSFYYWJDL-VIFPVBQESA-N	0	0	189.218	0.811	10	30		ACEERN
CC(=O)CC(=O)NCCS	5138192	571835513	/nfs/dbraw/zinc/83/55/13/571835513.db2.gz	HGFWQRPSTVETPL-UHFFFAOYSA-N	0	0	161.226	0.012	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)C(N)=NO	252440594	571835659	/nfs/dbraw/zinc/83/56/59/571835659.db2.gz	BBIPYKFKDCEFFS-QYNIQEEDSA-N	0	0	199.254	0.236	10	30		ACEERN
NC(=O)O/N=C1\CSCCS1	5191082	571835740	/nfs/dbraw/zinc/83/57/40/571835740.db2.gz	GUQTXYUAOYKQLY-QPJJXVBHSA-N	0	0	192.265	0.875	10	30		ACEERN
CC[C@@H](CC#N)N1CCOC[C@H]1CO	253070399	571835907	/nfs/dbraw/zinc/83/59/07/571835907.db2.gz	MIPLHRVDJCWWIW-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1nc(C(=O)C=CN(C)C)c[nH]1	100255754	571835925	/nfs/dbraw/zinc/83/59/25/571835925.db2.gz	IZBKLEBLCPWCQI-PLNGDYQASA-N	0	0	179.223	0.976	10	30		ACEERN
CCOC(=O)[C@H]1[C@@H](C=O)[C@H]1C	38246820	571836026	/nfs/dbraw/zinc/83/60/26/571836026.db2.gz	RQPBKLCKJPKZQF-DSYKOEDSSA-N	0	0	156.181	0.631	10	30		ACEERN
CC(C)=C[C@@H](O)C=O	5359988	571837849	/nfs/dbraw/zinc/83/78/49/571837849.db2.gz	GKADNSKTWPHMMD-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
COC[C@@H](C)N(C)[C@H](C)C(N)=NO	252449215	571836182	/nfs/dbraw/zinc/83/61/82/571836182.db2.gz	VMAWTILJGUMDFX-RNFRBKRXSA-N	0	0	189.259	0.088	10	30		ACEERN
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c1cnc2c(c1)[C@@H]1O[C@@H]1[C@@H]1O[C@H]21	5162135	571836647	/nfs/dbraw/zinc/83/66/47/571836647.db2.gz	DLTXKFCMJDWKEV-UYXSQOIJSA-N	0	0	161.160	0.975	10	30		ACEERN
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CC[C@H](CC#N)N1CCC[C@H]1C(N)=O	252434393	571836684	/nfs/dbraw/zinc/83/66/84/571836684.db2.gz	PBMRUKLIKGDUNA-BDAKNGLRSA-N	0	0	195.266	0.628	10	30		ACEERN
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C[C@@H]1O[C@@H]1[C@@H]1O[C@H]1C	5179354	571837175	/nfs/dbraw/zinc/83/71/75/571837175.db2.gz	SINVKWSLMGHBSX-OMMKOOBNSA-N	0	0	114.144	0.561	10	30		ACEERN
CC(=O)C1=C(C)O[C@](C)(C(N)=O)C1	38234618	571837210	/nfs/dbraw/zinc/83/72/10/571837210.db2.gz	KZYROXZRUDIHMI-VIFPVBQESA-N	0	0	183.207	0.514	10	30		ACEERN
CCOC(=O)[C@@H]1[C@@H](C)[C@@H]1C=O	38246822	571837609	/nfs/dbraw/zinc/83/76/09/571837609.db2.gz	RQPBKLCKJPKZQF-LYFYHCNISA-N	0	0	156.181	0.631	10	30		ACEERN
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O=C(C=C1NCCCN1)c1ccco1	38234934	571837719	/nfs/dbraw/zinc/83/77/19/571837719.db2.gz	YGDXGYOTLQEPLG-UHFFFAOYSA-N	0	0	192.218	0.887	10	30		ACEERN
COC[C@H](C)N(C)[C@H](C)C(N)=NO	252449214	571837764	/nfs/dbraw/zinc/83/77/64/571837764.db2.gz	VMAWTILJGUMDFX-NKWVEPMBSA-N	0	0	189.259	0.088	10	30		ACEERN
COC(=O)[C@@H]1C[C@]12C[C@@H]2C=O	38212590	571837918	/nfs/dbraw/zinc/83/79/18/571837918.db2.gz	NOWVFTQCRFENNF-CHKWXVPMSA-N	0	0	154.165	0.385	10	30		ACEERN
COC(C)(C)CCOC[C@@H](N)C#N	234637422	571838082	/nfs/dbraw/zinc/83/80/82/571838082.db2.gz	XBCDIHREXPWORI-QMMMGPOBSA-N	0	0	186.255	0.669	10	30		ACEERN
CC(=O)Cc1nsc(C#N)n1	38220435	571838387	/nfs/dbraw/zinc/83/83/87/571838387.db2.gz	CBYPTDZZPBRMOR-UHFFFAOYSA-N	0	0	167.193	0.541	10	30		ACEERN
CC(C)(C#N)NC(=O)NC(C)(C)C#N	5340722	571838470	/nfs/dbraw/zinc/83/84/70/571838470.db2.gz	FBSBUUWBMOBMSL-UHFFFAOYSA-N	0	0	194.238	0.890	10	30		ACEERN
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CO/C(=C/C(C)=O)NC(C)=O	38312231	571841285	/nfs/dbraw/zinc/84/12/85/571841285.db2.gz	OJXGUUOHLXZWRW-QPJJXVBHSA-N	0	0	157.169	0.199	10	30		ACEERN
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CC(=O)O[C@@H](C)CCC=O	38250968	571838898	/nfs/dbraw/zinc/83/88/98/571838898.db2.gz	XMEKORDJSPWSBL-LURJTMIESA-N	0	0	144.170	0.917	10	30		ACEERN
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C#CCO[C@H]1C=CC(=O)C1	38250913	571839000	/nfs/dbraw/zinc/83/90/00/571839000.db2.gz	RHEHLXKRRQPNNL-QMMMGPOBSA-N	0	0	136.150	0.534	10	30		ACEERN
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CC(=O)O[C@H](C)CCC=O	38250969	571839091	/nfs/dbraw/zinc/83/90/91/571839091.db2.gz	XMEKORDJSPWSBL-ZCFIWIBFSA-N	0	0	144.170	0.917	10	30		ACEERN
O=C1C=C[C@@H](O)O[C@@H]1c1ccco1	38251383	571839133	/nfs/dbraw/zinc/83/91/33/571839133.db2.gz	ALHLZWLGRUYKSX-IUCAKERBSA-N	0	0	180.159	0.795	10	30		ACEERN
COC(=O)[C@H](C)[C@H](C)C=O	38250967	571839226	/nfs/dbraw/zinc/83/92/26/571839226.db2.gz	VKGFAEUVFZRIMC-PHDIDXHHSA-N	0	0	144.170	0.631	10	30		ACEERN
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CC1[NH+]=CSC1=C[O-]	334139058	571839379	/nfs/dbraw/zinc/83/93/79/571839379.db2.gz	IUUFPUDOTJSWDP-YFKPBYRVSA-N	0	0	128.176	0.881	10	30		ACEERN
C=C[C@H](Oc1cnn(C)c1)C(=O)OC	301039742	571839380	/nfs/dbraw/zinc/83/93/80/571839380.db2.gz	VSLBUMMBTGAVMP-QMMMGPOBSA-N	0	0	196.206	0.527	10	30		ACEERN
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C[C@@H]1CC(=O)C=C[C@H]1O	38258333	571839499	/nfs/dbraw/zinc/83/94/99/571839499.db2.gz	ZIJSQJFHMSIYCU-IYSWYEEDSA-N	0	0	126.155	0.512	10	30		ACEERN
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COC1=CC(=O)[C@]2(CC1)CO2	38251022	571839576	/nfs/dbraw/zinc/83/95/76/571839576.db2.gz	HRPZUFTZNADPPY-QMMMGPOBSA-N	0	0	154.165	0.649	10	30		ACEERN
CCC1=NO[C@H]2C=CC(=O)[C@H]12	28095724	571839717	/nfs/dbraw/zinc/83/97/17/571839717.db2.gz	YVJCDQRMOZSCDE-YUMQZZPRSA-N	0	0	151.165	0.906	10	30		ACEERN
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C=C[C@@H](Oc1cnn(C)c1)C(=O)OC	301039741	571839852	/nfs/dbraw/zinc/83/98/52/571839852.db2.gz	VSLBUMMBTGAVMP-MRVPVSSYSA-N	0	0	196.206	0.527	10	30		ACEERN
O=C1C=C[C@@H](O)O[C@H]1c1ccco1	38251384	571839944	/nfs/dbraw/zinc/83/99/44/571839944.db2.gz	ALHLZWLGRUYKSX-DTWKUNHWSA-N	0	0	180.159	0.795	10	30		ACEERN
C#C/C=C\[C@H](C)O	143653172	571839929	/nfs/dbraw/zinc/83/99/29/571839929.db2.gz	DJGNJWKUPGDOIJ-XSIKTDMUSA-N	0	0	96.129	0.557	10	30		ACEERN
C#CCC[C@@H](O)[C@H](O)CC	233901836	571839937	/nfs/dbraw/zinc/83/99/37/571839937.db2.gz	FFFOSXXKTTWZNV-HTQZYQBOSA-N	0	0	142.198	0.532	10	30		ACEERN
N#C[C@@H]1C[C@@H]2C=C[C@H]1O2	38276336	571840099	/nfs/dbraw/zinc/84/00/99/571840099.db2.gz	AHQSHUPQQYFVER-LYFYHCNISA-N	0	0	121.139	0.853	10	30		ACEERN
C#CCO[C@@H]1C=CC(=O)C1	38250914	571840283	/nfs/dbraw/zinc/84/02/83/571840283.db2.gz	RHEHLXKRRQPNNL-MRVPVSSYSA-N	0	0	136.150	0.534	10	30		ACEERN
COC1=CC=CC(=O)C1=O	38250927	571840414	/nfs/dbraw/zinc/84/04/14/571840414.db2.gz	CCYNZTFDVSWDKP-UHFFFAOYSA-N	0	0	138.122	0.225	10	30		ACEERN
COCO[C@H]1CC=CC(=O)C1	38246824	571840431	/nfs/dbraw/zinc/84/04/31/571840431.db2.gz	MNXLHFGJLBLPPU-QMMMGPOBSA-N	0	0	156.181	0.895	10	30		ACEERN
CC#CCC[C@@H](O)[C@H](O)CC	233901844	571840561	/nfs/dbraw/zinc/84/05/61/571840561.db2.gz	YTONUQNUYNBGCR-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
N#CCCCN1CCN(C=O)CC1	143813082	571840826	/nfs/dbraw/zinc/84/08/26/571840826.db2.gz	WSHMEQYLDZNNFU-UHFFFAOYSA-N	0	0	181.239	0.064	10	30		ACEERN
C#CCO[C@H](C)C(=O)C=C=C	38292464	571840904	/nfs/dbraw/zinc/84/09/04/571840904.db2.gz	WGHYQNIRHGSZHT-MRVPVSSYSA-N	0	0	150.177	0.935	10	30		ACEERN
CCC[C@H](C=O)C(=O)OC	38282059	571841267	/nfs/dbraw/zinc/84/12/67/571841267.db2.gz	KKQKUWIVJQYGCW-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
CCC1=NO[C@H]2C=CC(=O)[C@@H]12	28095734	571841027	/nfs/dbraw/zinc/84/10/27/571841027.db2.gz	YVJCDQRMOZSCDE-JGVFFNPUSA-N	0	0	151.165	0.906	10	30		ACEERN
C=C(C(C)=O)C(=O)OCC	38301439	571841145	/nfs/dbraw/zinc/84/11/45/571841145.db2.gz	IQANECQLWTYWGR-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
O=C1OCC([O-])=C1[n+]1ccccc1	334138744	571841172	/nfs/dbraw/zinc/84/11/72/571841172.db2.gz	YACZMUNYMQEATC-UHFFFAOYSA-O	0	0	178.167	0.258	10	30		ACEERN
CC(C)(O)C1=C[C@@H]2C[C@@H]2C1=O	38312195	571841208	/nfs/dbraw/zinc/84/12/08/571841208.db2.gz	SAMREYNAWSDHNO-WDSKDSINSA-N	0	0	152.193	0.903	10	30		ACEERN
O=CCCCN1CCCC1=O	38282151	571841224	/nfs/dbraw/zinc/84/12/24/571841224.db2.gz	REYXKDAUPTUWHT-UHFFFAOYSA-N	0	0	155.197	0.588	10	30		ACEERN
CC(C)N=Nc1snnc1C(N)=O	5601636	571841565	/nfs/dbraw/zinc/84/15/65/571841565.db2.gz	NEMSIQLBCCVITC-UHFFFAOYSA-N	0	0	199.239	0.445	10	30		ACEERN
C[C@H]1CC(=O)[C@H](C#N)CN1	38282004	571841655	/nfs/dbraw/zinc/84/16/55/571841655.db2.gz	PDHHQVRSUXAIOD-NTSWFWBYSA-N	0	0	138.170	0.077	10	30		ACEERN
C=C(Cl)CNC(N)=S	5600793	571841667	/nfs/dbraw/zinc/84/16/67/571841667.db2.gz	NHRNWOJSXNWRNS-UHFFFAOYSA-N	0	0	150.634	0.983	10	30		ACEERN
C=CCn1cc(C(N)=O)c([N+](=O)[O-])n1	143814220	571841701	/nfs/dbraw/zinc/84/17/01/571841701.db2.gz	RWCYVHAFLSVHRH-UHFFFAOYSA-N	0	0	196.166	0.076	10	30		ACEERN
CC1(C)O[C@@](C)(O)C=CC1=O	38282156	571841807	/nfs/dbraw/zinc/84/18/07/571841807.db2.gz	NFLUURBUYXJHRE-MRVPVSSYSA-N	0	0	156.181	0.629	10	30		ACEERN
C=CC[NH2+]C[C@H](C)CC(=O)[O-]	258701740	571841845	/nfs/dbraw/zinc/84/18/45/571841845.db2.gz	RKZJBUHBEQAQSO-SSDOTTSWSA-N	0	0	157.213	0.873	10	30		ACEERN
CC1(C)O[C@](C)(O)C=CC1=O	38282155	571841852	/nfs/dbraw/zinc/84/18/52/571841852.db2.gz	NFLUURBUYXJHRE-QMMMGPOBSA-N	0	0	156.181	0.629	10	30		ACEERN
CCC[C@@H](C=O)C(=O)OC	38282058	571841876	/nfs/dbraw/zinc/84/18/76/571841876.db2.gz	KKQKUWIVJQYGCW-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
O=C1CCCC(=O)C1=NO	38301431	571841999	/nfs/dbraw/zinc/84/19/99/571841999.db2.gz	NLZAPEZGBFVSMY-UHFFFAOYSA-N	0	0	141.126	0.139	10	30		ACEERN
Cc1cc(N)n(C(=O)CC#N)n1	5536648	571842020	/nfs/dbraw/zinc/84/20/20/571842020.db2.gz	AIIFSZZHYQRSSW-UHFFFAOYSA-N	0	0	164.168	0.328	10	30		ACEERN
C[C@@H]1CC(=O)[C@H](C#N)CN1	38282003	571842022	/nfs/dbraw/zinc/84/20/22/571842022.db2.gz	PDHHQVRSUXAIOD-PHDIDXHHSA-N	0	0	138.170	0.077	10	30		ACEERN
NC(=O)C[C@]12CCCC[C@H]1O2	38292513	571842100	/nfs/dbraw/zinc/84/21/00/571842100.db2.gz	NTJGTABJSUGNEL-HTRCEHHLSA-N	0	0	155.197	0.573	10	30		ACEERN
O=C1C=C([N+](=O)[O-])CCC1	38282027	571842150	/nfs/dbraw/zinc/84/21/50/571842150.db2.gz	MKPYNZNPELRQQT-UHFFFAOYSA-N	0	0	141.126	0.900	10	30		ACEERN
C[C@@H]1OC(=O)C[C@@H]2[C@H]1CO[C@H]2C=O	38292856	571842162	/nfs/dbraw/zinc/84/21/62/571842162.db2.gz	YVSHWBRTLDCIEU-YWIQKCBGSA-N	0	0	184.191	0.152	10	30		ACEERN
C#CC[N@H+](CC(=O)[O-])C1CC(OC)C1	234642146	571842183	/nfs/dbraw/zinc/84/21/83/571842183.db2.gz	LFTVSAFIDBUXRX-UHFFFAOYSA-N	0	0	197.234	0.184	10	30		ACEERN
CC[C@H](C#N)OCCCO	233903744	571842192	/nfs/dbraw/zinc/84/21/92/571842192.db2.gz	NZHWKHLJKWGXTF-SSDOTTSWSA-N	0	0	143.186	0.688	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCO[C@H]1C)C(=O)[O-]	235360472	571842214	/nfs/dbraw/zinc/84/22/14/571842214.db2.gz	FWUZPBXXRMOISS-IUCAKERBSA-N	0	0	199.250	0.642	10	30		ACEERN
C=C=CCN1C(=O)OC[C@@H]1C=O	38301575	571842216	/nfs/dbraw/zinc/84/22/16/571842216.db2.gz	VZSMVXKCLKZUEG-ZETCQYMHSA-N	0	0	167.164	0.347	10	30		ACEERN
COC(=O)N1C=CC(=O)C[C@H]1C	38292627	571842299	/nfs/dbraw/zinc/84/22/99/571842299.db2.gz	CGNWWJIYIOIVFM-ZCFIWIBFSA-N	0	0	169.180	0.930	10	30		ACEERN
CC(C)(O)C1=C[C@H]2C[C@H]2C1=O	38312196	571842363	/nfs/dbraw/zinc/84/23/63/571842363.db2.gz	SAMREYNAWSDHNO-PHDIDXHHSA-N	0	0	152.193	0.903	10	30		ACEERN
COC(=O)N1C=CC(=O)C[C@@H]1C	38292628	571842378	/nfs/dbraw/zinc/84/23/78/571842378.db2.gz	CGNWWJIYIOIVFM-LURJTMIESA-N	0	0	169.180	0.930	10	30		ACEERN
C[C@@]12C=CC(=O)[C@@](C)(CO1)O2	38282123	571842412	/nfs/dbraw/zinc/84/24/12/571842412.db2.gz	GZPAYVAWMOYYMS-HTQZYQBOSA-N	0	0	154.165	0.647	10	30		ACEERN
CC1(C)C(=O)C=C[C@@H]1O	38292322	571842426	/nfs/dbraw/zinc/84/24/26/571842426.db2.gz	KXXNPFCWUOVVNF-YFKPBYRVSA-N	0	0	126.155	0.512	10	30		ACEERN
NC(=O)C[C@@]12CCCC[C@@H]1O2	38292514	571842462	/nfs/dbraw/zinc/84/24/62/571842462.db2.gz	NTJGTABJSUGNEL-XPUUQOCRSA-N	0	0	155.197	0.573	10	30		ACEERN
C=C1CO[C@H]([C@@H](C)O)[C@@H]1CCO	38301630	571842518	/nfs/dbraw/zinc/84/25/18/571842518.db2.gz	DWKQALSHTKTEFJ-IWSPIJDZSA-N	0	0	172.224	0.321	10	30		ACEERN
C[C@H]1CC(=O)[C@@H](C#N)CN1	38282006	571842519	/nfs/dbraw/zinc/84/25/19/571842519.db2.gz	PDHHQVRSUXAIOD-WDSKDSINSA-N	0	0	138.170	0.077	10	30		ACEERN
C#CCO[C@@H](C)C(=O)C=C=C	38292463	571842546	/nfs/dbraw/zinc/84/25/46/571842546.db2.gz	WGHYQNIRHGSZHT-QMMMGPOBSA-N	0	0	150.177	0.935	10	30		ACEERN
O=C[C@@H]1CCCC(=O)O1	38292333	571842554	/nfs/dbraw/zinc/84/25/54/571842554.db2.gz	HHZZHRDQTWJYLG-YFKPBYRVSA-N	0	0	128.127	0.281	10	30		ACEERN
O=C1C[C@@H](O)C=C1Br	38301674	571842659	/nfs/dbraw/zinc/84/26/59/571842659.db2.gz	VPHBHHZFDGNPNW-VKHMYHEASA-N	0	0	176.997	0.599	10	30		ACEERN
CC1(C)OC[C@H]([C@@H]2O[C@@H]2C=O)O1	38301621	571842669	/nfs/dbraw/zinc/84/26/69/571842669.db2.gz	AVYPWQXXNNUMGG-FSDSQADBSA-N	0	0	172.180	0.104	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)[C@@H](CC)C1	400021085	571842678	/nfs/dbraw/zinc/84/26/78/571842678.db2.gz	CGYPNMLRWBFPCY-DTWKUNHWSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCN[C@H](C#N)CC(C)(C)OC	234642869	571842697	/nfs/dbraw/zinc/84/26/97/571842697.db2.gz	QOXSJJXDDPVDSN-VIFPVBQESA-N	0	0	180.251	0.916	10	30		ACEERN
C[C@@]1(O)CCC(=O)C1=O	38312136	571842739	/nfs/dbraw/zinc/84/27/39/571842739.db2.gz	LJGRIUPDNVPIGM-ZCFIWIBFSA-N	0	0	128.127	0.152	10	30		ACEERN
N#C[C@@]1(C(N)=O)O[C@H]1c1ccccc1	38283322	571842748	/nfs/dbraw/zinc/84/27/48/571842748.db2.gz	OLPRSCODCMYRBC-WCBMZHEXSA-N	0	0	188.186	0.506	10	30		ACEERN
CC(=O)C1=C[C@H]2CC(=O)O[C@H]2C1	38282263	571842442	/nfs/dbraw/zinc/84/24/42/571842442.db2.gz	PHLGONRXWTVAFS-YUMQZZPRSA-N	0	0	166.176	0.837	10	30		ACEERN
C[C@@H]1CC(=O)[C@@H](C#N)CN1	38282005	571842789	/nfs/dbraw/zinc/84/27/89/571842789.db2.gz	PDHHQVRSUXAIOD-RITPCOANSA-N	0	0	138.170	0.077	10	30		ACEERN
C[C@@H]1C[C@](C#N)(N(C)C)CO1	401400632	571842803	/nfs/dbraw/zinc/84/28/03/571842803.db2.gz	NMFGUQGAUNZDQX-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
CCO[S@@](=O)OC	5650934	571842810	/nfs/dbraw/zinc/84/28/10/571842810.db2.gz	FMQCKJHUYDYTMA-SSDOTTSWSA-N	0	0	124.161	0.248	10	30		ACEERN
C#CCOC(=O)N1C[C@H](O)[C@H](CC)C1	400021084	571842883	/nfs/dbraw/zinc/84/28/83/571842883.db2.gz	CGYPNMLRWBFPCY-BDAKNGLRSA-N	0	0	197.234	0.459	10	30		ACEERN
O=C1C=CCCOC1	38338291	571845305	/nfs/dbraw/zinc/84/53/05/571845305.db2.gz	SZQKVSQXBAEJHR-UHFFFAOYSA-N	0	0	112.128	0.532	10	30		ACEERN
C=CC[N@H+](CC(=O)[O-])C1CC(OC)C1	234642442	571843042	/nfs/dbraw/zinc/84/30/42/571843042.db2.gz	LXWPSETUBIHHQO-UHFFFAOYSA-N	0	0	199.250	0.736	10	30		ACEERN
CC(=O)C1=CC(=O)CC1	38362823	571843088	/nfs/dbraw/zinc/84/30/88/571843088.db2.gz	DNWHNEMQSUQAQB-UHFFFAOYSA-N	0	0	124.139	0.865	10	30		ACEERN
CCOCCC[C@](C)(O)C=O	689375717	571843204	/nfs/dbraw/zinc/84/32/04/571843204.db2.gz	WGPFWUPWLUUYOY-QMMMGPOBSA-N	0	0	160.213	0.753	10	30		ACEERN
CC(C)[C@H]1O[C@](C)(O)C=CC1=O	38350376	571843121	/nfs/dbraw/zinc/84/31/21/571843121.db2.gz	WWSTYLHAIRKIJT-BDAKNGLRSA-N	0	0	170.208	0.875	10	30		ACEERN
COCCOCC(=O)C1=CCCO1	234644834	571843198	/nfs/dbraw/zinc/84/31/98/571843198.db2.gz	LPOYBUWNCZISCT-UHFFFAOYSA-N	0	0	186.207	0.523	10	30		ACEERN
CO[C@H](C=O)C[C@@H](CO)[C@@H](C)C=O	5734760	571843266	/nfs/dbraw/zinc/84/32/66/571843266.db2.gz	KQUJSKXEWCWUGU-CIUDSAMLSA-N	0	0	188.223	0.034	10	30		ACEERN
CC(C)[C@@H]1O[C@@](C)(O)C=CC1=O	38350379	571843306	/nfs/dbraw/zinc/84/33/06/571843306.db2.gz	WWSTYLHAIRKIJT-DTWKUNHWSA-N	0	0	170.208	0.875	10	30		ACEERN
C#CCCN(C)Cc1cnns1	400021203	571843352	/nfs/dbraw/zinc/84/33/52/571843352.db2.gz	MXVGWJOZNLJAHQ-UHFFFAOYSA-N	0	0	181.264	0.993	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)[C@H](CC)C1	400021087	571843433	/nfs/dbraw/zinc/84/34/33/571843433.db2.gz	CGYPNMLRWBFPCY-RKDXNWHRSA-N	0	0	197.234	0.459	10	30		ACEERN
C=C[C@@H](C=O)OC	38349995	571843486	/nfs/dbraw/zinc/84/34/86/571843486.db2.gz	QVOFAGREFGKBCN-YFKPBYRVSA-N	0	0	100.117	0.386	10	30		ACEERN
N#Cc1cnn2c1[C@@H](O)CC2	28349897	571843621	/nfs/dbraw/zinc/84/36/21/571843621.db2.gz	LJXPKNMKZHVJKN-LURJTMIESA-N	0	0	149.153	0.192	10	30		ACEERN
C[C@H]1C[C@@](C#N)(N(C)C)CO1	401400640	571843663	/nfs/dbraw/zinc/84/36/63/571843663.db2.gz	NMFGUQGAUNZDQX-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@](O)(CO)[C@@H]1CC=C(/C=N/O)CC1	28250716	571843720	/nfs/dbraw/zinc/84/37/20/571843720.db2.gz	KKUUHHLPSQGQPI-CZHASVRMSA-N	0	0	199.250	0.916	10	30	in-vitro	ACEERN
C#C[C@@H](CC)NC(=O)CSC	233907941	571843737	/nfs/dbraw/zinc/84/37/37/571843737.db2.gz	XAGFBCWJVBQKDG-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
COC1=CO[C@](C=O)(OC)CC1	5669749	571843751	/nfs/dbraw/zinc/84/37/51/571843751.db2.gz	ZSZDFFQPGLAFHK-MRVPVSSYSA-N	0	0	172.180	0.826	10	30		ACEERN
CO/N=C(C(C)=O)/C(C)=N/OC	38363157	571843770	/nfs/dbraw/zinc/84/37/70/571843770.db2.gz	DFXIIGFVWSBOMW-KCGQVOQMSA-N	0	0	172.184	0.600	10	30		ACEERN
COCCNC[C@@H](C#N)C(F)(F)F	234640879	571843791	/nfs/dbraw/zinc/84/37/91/571843791.db2.gz	RAGPQZSFGKPTFI-ZCFIWIBFSA-N	0	0	196.172	0.924	10	30		ACEERN
COC1=CC(=O)[C@@H](OC(C)=O)C1	38350368	571843822	/nfs/dbraw/zinc/84/38/22/571843822.db2.gz	JLSSDDKIPWWYGS-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
COC1=CC(=O)[C@@H](O)CC1	38350106	571843831	/nfs/dbraw/zinc/84/38/31/571843831.db2.gz	GBNFMOZIGXQHPS-LURJTMIESA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@H]1C[C@](C#N)(N(C)C)CO1	401400636	571843965	/nfs/dbraw/zinc/84/39/65/571843965.db2.gz	NMFGUQGAUNZDQX-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@@](O)(CO)[C@@H]1CC=C(/C=N/O)CC1	28250709	571844005	/nfs/dbraw/zinc/84/40/05/571844005.db2.gz	KKUUHHLPSQGQPI-ZDQCJSPPSA-N	0	0	199.250	0.916	10	30	in-vitro	ACEERN
CC(C)[C@H]1O[C@@](C)(O)C=CC1=O	38350378	571844035	/nfs/dbraw/zinc/84/40/35/571844035.db2.gz	WWSTYLHAIRKIJT-RKDXNWHRSA-N	0	0	170.208	0.875	10	30		ACEERN
N#CC1=C(O)C=C2CC[C@H](O)[C@@H]21	38350303	571844050	/nfs/dbraw/zinc/84/40/50/571844050.db2.gz	CXGWIHZNVPBMIH-ZKWXMUAHSA-N	0	0	163.176	0.406	10	30		ACEERN
COC1=CC(=O)[C@H](OC(C)=O)C1	38350367	571844255	/nfs/dbraw/zinc/84/42/55/571844255.db2.gz	JLSSDDKIPWWYGS-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
C=C(C)C(=O)COCCOC	234644558	571844326	/nfs/dbraw/zinc/84/43/26/571844326.db2.gz	GSPWCOBQLGLSSF-UHFFFAOYSA-N	0	0	158.197	0.795	10	30		ACEERN
CC(C)Cn1nnc(C2(C#N)CC2)n1	214642040	571844335	/nfs/dbraw/zinc/84/43/35/571844335.db2.gz	GPMYBKOWDZHTBW-UHFFFAOYSA-N	0	0	191.238	0.884	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC[C@H](C)CO	84901351	571844389	/nfs/dbraw/zinc/84/43/89/571844389.db2.gz	KJGIUVDNXKEPEM-DTWKUNHWSA-N	0	0	198.266	0.671	10	30		ACEERN
Cc1cc(=O)[nH]c(CN(C)CC#N)n1	687803557	571844400	/nfs/dbraw/zinc/84/44/00/571844400.db2.gz	IRDDTCQJWFCNGU-UHFFFAOYSA-N	0	0	192.222	0.446	10	30		ACEERN
COCOCCCCC=O	38362879	571844411	/nfs/dbraw/zinc/84/44/11/571844411.db2.gz	UVPKLUFXYWEITO-UHFFFAOYSA-N	0	0	146.186	0.976	10	30		ACEERN
CC(N)=CC(=O)C[C@H](C)O	38338350	571844437	/nfs/dbraw/zinc/84/44/37/571844437.db2.gz	NOSGCRGLCDWLSU-LMXCLXGDSA-N	0	0	143.186	0.189	10	30		ACEERN
CCn1cc([C@H](O)CC#N)cn1	234225904	571844569	/nfs/dbraw/zinc/84/45/69/571844569.db2.gz	OMEXYEACJPFUHD-MRVPVSSYSA-N	0	0	165.196	0.850	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC[C@H](C)CO	84901349	571844603	/nfs/dbraw/zinc/84/46/03/571844603.db2.gz	KJGIUVDNXKEPEM-IUCAKERBSA-N	0	0	198.266	0.671	10	30		ACEERN
CO/N=C(C)/C(=N\OC)C(C)=O	38350395	571844610	/nfs/dbraw/zinc/84/46/10/571844610.db2.gz	DFXIIGFVWSBOMW-OCIXRKKMSA-N	0	0	172.184	0.600	10	30		ACEERN
C=CCC(=O)COCCOC	234645839	571848406	/nfs/dbraw/zinc/84/84/06/571848406.db2.gz	GOFOAYKYEMITBA-UHFFFAOYSA-N	0	0	158.197	0.795	10	30		ACEERN
Cc1c(N=[N+]=[N-])nn2nnnc2c1N	38325148	571844714	/nfs/dbraw/zinc/84/47/14/571844714.db2.gz	XRGMTLHLBFXBIL-UHFFFAOYSA-N	0	0	191.158	0.352	10	30		ACEERN
CC(C)[C@@H]1O[C@](C)(O)C=CC1=O	38350377	571844924	/nfs/dbraw/zinc/84/49/24/571844924.db2.gz	WWSTYLHAIRKIJT-IUCAKERBSA-N	0	0	170.208	0.875	10	30		ACEERN
C/N=C/c1cccc(C(=O)NC)c1O	38312694	571845246	/nfs/dbraw/zinc/84/52/46/571845246.db2.gz	PZWYZPZDDVPCIN-IZZDOVSWSA-N	0	0	192.218	0.801	10	30		ACEERN
CN(C)N=Cc1ccnn1C	379308876	571845316	/nfs/dbraw/zinc/84/53/16/571845316.db2.gz	XUPOMGDXQSBICR-UHFFFAOYSA-N	0	0	152.201	0.316	10	30		ACEERN
C[C@@](O)(CO)[C@H]1CC=C(/C=N/O)CC1	28250695	571845329	/nfs/dbraw/zinc/84/53/29/571845329.db2.gz	KKUUHHLPSQGQPI-GAOAYCLHSA-N	0	0	199.250	0.916	10	30	in-vitro	ACEERN
CCOCCC[C@@](C)(O)C=O	689375713	571845440	/nfs/dbraw/zinc/84/54/40/571845440.db2.gz	WGPFWUPWLUUYOY-MRVPVSSYSA-N	0	0	160.213	0.753	10	30		ACEERN
CNC(=O)C[C@@H](C)S	5652369	571845445	/nfs/dbraw/zinc/84/54/45/571845445.db2.gz	DCXGNOZRSPKYSU-SCSAIBSYSA-N	0	0	133.216	0.441	10	30		ACEERN
CC1(C)C(C(=O)N=C(N)N)C1(C)C	28397686	571845463	/nfs/dbraw/zinc/84/54/63/571845463.db2.gz	LAMNRKHSTBUMMZ-UHFFFAOYSA-N	0	0	183.255	0.469	10	30		ACEERN
CCO[S@](=O)OC	5650935	571845465	/nfs/dbraw/zinc/84/54/65/571845465.db2.gz	FMQCKJHUYDYTMA-ZETCQYMHSA-N	0	0	124.161	0.248	10	30		ACEERN
CC(=O)N[C@@]1(C#N)CN2CCC1CC2	38523662	571849202	/nfs/dbraw/zinc/84/92/02/571849202.db2.gz	GUQBNRYBVOSUJX-JTQLQIEISA-N	0	0	193.250	0.110	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(N(C)C)CO1	401400638	571845659	/nfs/dbraw/zinc/84/56/59/571845659.db2.gz	NMFGUQGAUNZDQX-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
N#Cc1c(N)nn(-c2ccccc2)c1N	687803931	571845720	/nfs/dbraw/zinc/84/57/20/571845720.db2.gz	DNTGBHAXXMTTMH-UHFFFAOYSA-N	0	0	199.217	0.739	10	30		ACEERN
COC1=CO[C@@](C=O)(OC)CC1	5669747	571845730	/nfs/dbraw/zinc/84/57/30/571845730.db2.gz	ZSZDFFQPGLAFHK-QMMMGPOBSA-N	0	0	172.180	0.826	10	30		ACEERN
CNC(=O)C[C@H](C)S	5652315	571845806	/nfs/dbraw/zinc/84/58/06/571845806.db2.gz	DCXGNOZRSPKYSU-BYPYZUCNSA-N	0	0	133.216	0.441	10	30		ACEERN
CC[C@@H](C(=O)N[C@@H]1C[C@@H]1C)/C(N)=N/O	52298141	571845924	/nfs/dbraw/zinc/84/59/24/571845924.db2.gz	JDGLACMBGOBPDF-RRKCRQDMSA-N	0	0	199.254	0.284	10	30		ACEERN
CC1=C(C)[C@@](C)(O)C1=O	38433631	571845956	/nfs/dbraw/zinc/84/59/56/571845956.db2.gz	DWDFIMJWMLPBDG-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
CCC(=O)C=C(C)NCC#N	38415821	571846039	/nfs/dbraw/zinc/84/60/39/571846039.db2.gz	MDVILUBWYKFCOF-SREVYHEPSA-N	0	0	152.197	0.982	10	30		ACEERN
CC(=O)C(C)=C=O	38433605	571846092	/nfs/dbraw/zinc/84/60/92/571846092.db2.gz	ABVJXABNYINQLN-UHFFFAOYSA-N	0	0	98.101	0.353	10	30		ACEERN
O=C1C=C2C(=O)OCC[C@@H]2C1	38415814	571846186	/nfs/dbraw/zinc/84/61/86/571846186.db2.gz	QYUILXWODWHQMM-RXMQYKEDSA-N	0	0	152.149	0.449	10	30		ACEERN
CC(C)C(=O)NC(=O)C1(C#N)CC1	38363313	571846253	/nfs/dbraw/zinc/84/62/53/571846253.db2.gz	GJHFPSZVHARFRE-UHFFFAOYSA-N	0	0	180.207	0.589	10	30		ACEERN
CC[C@H](C(=O)N[C@@H]1C[C@@H]1C)/C(N)=N/O	52298138	571846322	/nfs/dbraw/zinc/84/63/22/571846322.db2.gz	JDGLACMBGOBPDF-LYFYHCNISA-N	0	0	199.254	0.284	10	30		ACEERN
CC[C@@]1(C(C)=O)OC[C@H](C=O)O1	38434068	571846490	/nfs/dbraw/zinc/84/64/90/571846490.db2.gz	RMEZBFKQAHDMAT-JGVFFNPUSA-N	0	0	172.180	0.296	10	30		ACEERN
C=C1[C@@H](O)CS[C@H]1CO	139079318	571846593	/nfs/dbraw/zinc/84/65/93/571846593.db2.gz	BUIUPIQDUUZYKZ-WDSKDSINSA-N	0	0	146.211	0.011	10	30		ACEERN
CNC(N=N)N[C@@H](C)CC1CCCC1	712584362	571846829	/nfs/dbraw/zinc/84/68/29/571846829.db2.gz	OAWNLNRBAOKBJR-QMMMGPOBSA-N	0	0	198.314	0.994	10	30		ACEERN
CN/N=C/c1ccccn1	38433665	571847068	/nfs/dbraw/zinc/84/70/68/571847068.db2.gz	GWYOGAHYRLKABA-UXBLZVDNSA-N	0	0	135.170	0.635	10	30		ACEERN
C[C@@H]1CCC(=O)C(=C2NCCN2)C1	5810901	571846886	/nfs/dbraw/zinc/84/68/86/571846886.db2.gz	IIOARFBWYRFJPN-SSDOTTSWSA-N	0	0	180.251	0.780	10	30		ACEERN
CC[C@@H](C(=O)N[C@H]1C[C@@H]1C)/C(N)=N/O	52298146	571846887	/nfs/dbraw/zinc/84/68/87/571846887.db2.gz	JDGLACMBGOBPDF-XVMARJQXSA-N	0	0	199.254	0.284	10	30		ACEERN
C[C@@](O)(C#Cc1ccsc1)CO	206440833	571846894	/nfs/dbraw/zinc/84/68/94/571846894.db2.gz	VHVVQYMPUOWDNW-SECBINFHSA-N	0	0	182.244	0.843	10	30		ACEERN
CNC(N=N)N[C@H](C)CC1CCCC1	712584360	571846921	/nfs/dbraw/zinc/84/69/21/571846921.db2.gz	OAWNLNRBAOKBJR-MRVPVSSYSA-N	0	0	198.314	0.994	10	30		ACEERN
C=C(C)C(=O)O[C@@H](O)C[C@H](C)O	144104622	571846939	/nfs/dbraw/zinc/84/69/39/571846939.db2.gz	HZFNGQBWSLSXJV-NKWVEPMBSA-N	0	0	174.196	0.195	10	30		ACEERN
N#C[C@@H]1CCCCCNC1=O	38433775	571847004	/nfs/dbraw/zinc/84/70/04/571847004.db2.gz	WELHZGVGZUOSOL-ZETCQYMHSA-N	0	0	152.197	0.816	10	30		ACEERN
CC(C)[C@H]1COC(=O)N1CC=O	38416034	571847039	/nfs/dbraw/zinc/84/70/39/571847039.db2.gz	SDWRHHYTZZBIHO-SSDOTTSWSA-N	0	0	171.196	0.662	10	30		ACEERN
COC1CC(NC(=O)CCS)C1	234646157	571847059	/nfs/dbraw/zinc/84/70/59/571847059.db2.gz	WQCRDFRMHJXISH-UHFFFAOYSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(C)N=Nc1nc[nH]c1C(N)=O	5799100	571847082	/nfs/dbraw/zinc/84/70/82/571847082.db2.gz	DDIYFYPBNXSJFM-UHFFFAOYSA-N	0	0	181.199	0.316	10	30		ACEERN
COC(C)(C)C[C@@H](C#N)NCCO	234643668	571847178	/nfs/dbraw/zinc/84/71/78/571847178.db2.gz	AVRBQIYVLRHPAI-QMMMGPOBSA-N	0	0	186.255	0.276	10	30		ACEERN
CC1=C(C)[C@](C)(O)C1=O	38433632	571847368	/nfs/dbraw/zinc/84/73/68/571847368.db2.gz	DWDFIMJWMLPBDG-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
N#C[C@H]1CCCCCNC1=O	38433774	571847404	/nfs/dbraw/zinc/84/74/04/571847404.db2.gz	WELHZGVGZUOSOL-SSDOTTSWSA-N	0	0	152.197	0.816	10	30		ACEERN
CC(=O)[C@H](O)C[C@H]1[C@@H](C=O)C1(C)C	169194486	571847414	/nfs/dbraw/zinc/84/74/14/571847414.db2.gz	IAWHHFUWHILVHU-DJLDLDEBSA-N	0	0	184.235	0.798	10	30		ACEERN
CCn1cc(/C=N/NC(N)=S)cn1	234229745	571847417	/nfs/dbraw/zinc/84/74/17/571847417.db2.gz	BTVPSINYNUFVIM-YCRREMRBSA-N	0	0	197.267	0.070	10	30		ACEERN
COC(C)(C)CCOC[C@H](N)C#N	234645072	571847418	/nfs/dbraw/zinc/84/74/18/571847418.db2.gz	XBCDIHREXPWORI-MRVPVSSYSA-N	0	0	186.255	0.669	10	30		ACEERN
C=CCNC(=O)N(CCCO)C1CC1	404332643	571847452	/nfs/dbraw/zinc/84/74/52/571847452.db2.gz	ALISNKUPSROUGP-UHFFFAOYSA-N	0	0	198.266	0.729	10	30		ACEERN
O=C1C=C2C(=O)OCC[C@H]2C1	38415813	571847551	/nfs/dbraw/zinc/84/75/51/571847551.db2.gz	QYUILXWODWHQMM-YFKPBYRVSA-N	0	0	152.149	0.449	10	30		ACEERN
CO[C@H]1OCC[C@@H]1C=O	38457936	571847937	/nfs/dbraw/zinc/84/79/37/571847937.db2.gz	YPWIEOQODKLSDO-RITPCOANSA-N	0	0	130.143	0.194	10	30		ACEERN
CO[C@]1(C)C=CC1=O	38522527	571848170	/nfs/dbraw/zinc/84/81/70/571848170.db2.gz	ZLOXHFHVSYFUDD-ZCFIWIBFSA-N	0	0	112.128	0.530	10	30		ACEERN
C#CCCC(=O)COCCOC	234645888	571848481	/nfs/dbraw/zinc/84/84/81/571848481.db2.gz	KIHPRCPOXUNHKA-UHFFFAOYSA-N	0	0	170.208	0.632	10	30		ACEERN
O=CCOC(=O)N1CCCC1	38522756	571848551	/nfs/dbraw/zinc/84/85/51/571848551.db2.gz	YCGGKKUZMQNSKR-UHFFFAOYSA-N	0	0	157.169	0.418	10	30		ACEERN
CO[C@@H]1OCC[C@@H]1C=O	38457937	571848519	/nfs/dbraw/zinc/84/85/19/571848519.db2.gz	YPWIEOQODKLSDO-PHDIDXHHSA-N	0	0	130.143	0.194	10	30		ACEERN
C[C@@]1(O)C[C@@H]2C[C@]2(C=O)C1	38462379	571848699	/nfs/dbraw/zinc/84/86/99/571848699.db2.gz	RBQTXRHLMQOJEX-BWZBUEFSSA-N	0	0	140.182	0.736	10	30		ACEERN
CC#CCC(=O)COCCOC	234645468	571848705	/nfs/dbraw/zinc/84/87/05/571848705.db2.gz	UPFBRFDXLJUJMI-UHFFFAOYSA-N	0	0	170.208	0.632	10	30		ACEERN
O=CCCn1c(=O)oc2ncccc21	38434721	571848716	/nfs/dbraw/zinc/84/87/16/571848716.db2.gz	HDKTVSWRKPFQFG-UHFFFAOYSA-N	0	0	192.174	0.579	10	30		ACEERN
C[C@](O)(C#Cc1ccsc1)CO	206440795	571848894	/nfs/dbraw/zinc/84/88/94/571848894.db2.gz	VHVVQYMPUOWDNW-VIFPVBQESA-N	0	0	182.244	0.843	10	30		ACEERN
CO[C@@]1(C)C=CC1=O	38522526	571849146	/nfs/dbraw/zinc/84/91/46/571849146.db2.gz	ZLOXHFHVSYFUDD-LURJTMIESA-N	0	0	112.128	0.530	10	30		ACEERN
C[C@H](S)[C@@H](S)CO	5888540	571849222	/nfs/dbraw/zinc/84/92/22/571849222.db2.gz	NVPWSZASYRTCFE-IMJSIDKUSA-N	0	0	138.257	0.595	10	30		ACEERN
Cc1[nH]c[nH+]c1C(=N[O-])[N+](=O)[O-]	28464821	571849317	/nfs/dbraw/zinc/84/93/17/571849317.db2.gz	KRQJYEXCWPZBDO-YVMONPNESA-N	0	0	170.128	0.131	10	30		ACEERN
CC(=O)[C@@H](O)C[C@@H]1[C@@H](C=O)C1(C)C	169194267	571849422	/nfs/dbraw/zinc/84/94/22/571849422.db2.gz	IAWHHFUWHILVHU-HLTSFMKQSA-N	0	0	184.235	0.798	10	30		ACEERN
CC#CC(=O)N(CC(=O)OC)C(C)C	234647704	571849447	/nfs/dbraw/zinc/84/94/47/571849447.db2.gz	HXIVORBNFDAECN-UHFFFAOYSA-N	0	0	197.234	0.420	10	30		ACEERN
CC(=O)[C@H](O)C[C@@H]1[C@@H](C=O)C1(C)C	169194341	571849514	/nfs/dbraw/zinc/84/95/14/571849514.db2.gz	IAWHHFUWHILVHU-IWSPIJDZSA-N	0	0	184.235	0.798	10	30		ACEERN
CC(C)(O)CC[C@H](O)[C@@]1(C)CO1	144138080	571849521	/nfs/dbraw/zinc/84/95/21/571849521.db2.gz	WFIQUCUVQZAZEE-IONNQARKSA-N	0	0	174.240	0.687	10	30		ACEERN
C[C@@H](S)[C@@H](S)CO	5888920	571849591	/nfs/dbraw/zinc/84/95/91/571849591.db2.gz	NVPWSZASYRTCFE-DMTCNVIQSA-N	0	0	138.257	0.595	10	30		ACEERN
C[C@]1(O)C[C@@H]2C[C@]2(C=O)C1	38462380	571849620	/nfs/dbraw/zinc/84/96/20/571849620.db2.gz	RBQTXRHLMQOJEX-GJMOJQLCSA-N	0	0	140.182	0.736	10	30		ACEERN
O=C(CS)N[C@H]1CCSC1=O	38482215	571849687	/nfs/dbraw/zinc/84/96/87/571849687.db2.gz	WXLXBHGGKUZTGO-BYPYZUCNSA-N	0	0	191.277	0.065	10	30		ACEERN
C[C@H](O)[C@H](S)CS	5888522	571850989	/nfs/dbraw/zinc/85/09/89/571850989.db2.gz	LXLPOYBCNBCHNV-IUYQGCFVSA-N	0	0	138.257	0.595	10	30		ACEERN
O[C@H](CS)[C@@H](S)CS	5830353	571849831	/nfs/dbraw/zinc/84/98/31/571849831.db2.gz	WGAGAJKDFBKYFF-DMTCNVIQSA-N	0	0	170.324	0.505	10	30		ACEERN
CO[C@@H]1OCC[C@H]1C=O	38457935	571849853	/nfs/dbraw/zinc/84/98/53/571849853.db2.gz	YPWIEOQODKLSDO-NTSWFWBYSA-N	0	0	130.143	0.194	10	30		ACEERN
CNC(=CC(C)=O)CC[C@H](C)O	38523171	571849856	/nfs/dbraw/zinc/84/98/56/571849856.db2.gz	CBFWCYCZJOHRIS-AXDULGOBSA-N	0	0	171.240	0.840	10	30		ACEERN
CC(C)(O)CC[C@H](O)[C@]1(C)CO1	144138273	571850019	/nfs/dbraw/zinc/85/00/19/571850019.db2.gz	WFIQUCUVQZAZEE-CBAPKCEASA-N	0	0	174.240	0.687	10	30		ACEERN
CCS(=O)(=O)OCC(F)(F)F	5863841	571850054	/nfs/dbraw/zinc/85/00/54/571850054.db2.gz	CZCZRQRPLMGCAE-UHFFFAOYSA-N	0	0	192.158	0.915	10	30		ACEERN
O[C@H](CS)[C@H](S)CS	5830315	571850093	/nfs/dbraw/zinc/85/00/93/571850093.db2.gz	WGAGAJKDFBKYFF-QWWZWVQMSA-N	0	0	170.324	0.505	10	30		ACEERN
O[C@@H](CS)[C@@H](S)CS	5829808	571850151	/nfs/dbraw/zinc/85/01/51/571850151.db2.gz	WGAGAJKDFBKYFF-IMJSIDKUSA-N	0	0	170.324	0.505	10	30		ACEERN
COC1(OC)C=CC(=O)C=C1CO	38434438	571850164	/nfs/dbraw/zinc/85/01/64/571850164.db2.gz	BYTJORKMTUMWRV-UHFFFAOYSA-N	0	0	184.191	0.033	10	30		ACEERN
C[C@@H](O)[C@@H](S)CS	5888936	571850212	/nfs/dbraw/zinc/85/02/12/571850212.db2.gz	LXLPOYBCNBCHNV-DMTCNVIQSA-N	0	0	138.257	0.595	10	30		ACEERN
O=C(CS)N[C@@H]1CCSC1=O	38482214	571850299	/nfs/dbraw/zinc/85/02/99/571850299.db2.gz	WXLXBHGGKUZTGO-SCSAIBSYSA-N	0	0	191.277	0.065	10	30		ACEERN
CC(=O)N[C@]1(C#N)CN2CCC1CC2	38523661	571850304	/nfs/dbraw/zinc/85/03/04/571850304.db2.gz	GUQBNRYBVOSUJX-SNVBAGLBSA-N	0	0	193.250	0.110	10	30		ACEERN
C[C@@H](S)[C@H](S)CO	5888873	571850392	/nfs/dbraw/zinc/85/03/92/571850392.db2.gz	NVPWSZASYRTCFE-QWWZWVQMSA-N	0	0	138.257	0.595	10	30		ACEERN
OCC#CCCO[C@@H]1CCCCO1	116961756	571850427	/nfs/dbraw/zinc/85/04/27/571850427.db2.gz	KFJFUCUVVHTXHH-JTQLQIEISA-N	0	0	184.235	0.915	10	30		ACEERN
C=C=C[C@H](O)C=C	196104433	571859600	/nfs/dbraw/zinc/85/96/00/571859600.db2.gz	RPMOXNFJVDQGKD-ZCFIWIBFSA-N	0	0	96.129	0.874	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H](C)C(C)=O	710995680	571850471	/nfs/dbraw/zinc/85/04/71/571850471.db2.gz	DFUGJPLRNWPMFE-LURJTMIESA-N	0	0	191.252	0.069	10	30		ACEERN
CO[C@H]1OCC[C@H]1C=O	38457934	571850511	/nfs/dbraw/zinc/85/05/11/571850511.db2.gz	YPWIEOQODKLSDO-WDSKDSINSA-N	0	0	130.143	0.194	10	30		ACEERN
CC(C)(C)c1noc(C=NN)n1	379314357	571853259	/nfs/dbraw/zinc/85/32/59/571853259.db2.gz	MZXGDJUDAIBNTG-UHFFFAOYSA-N	0	0	168.200	0.660	10	30		ACEERN
O=C[C@@H]1CCCC[C@H]1O	5843200	571850601	/nfs/dbraw/zinc/85/06/01/571850601.db2.gz	XPEUTONKFADCGE-NKWVEPMBSA-N	0	0	128.171	0.736	10	30		ACEERN
Cc1ccc(N2CCNC2=[NH+]N)cc1	28714425	571850642	/nfs/dbraw/zinc/85/06/42/571850642.db2.gz	UZHLBBOKTLUWMS-UHFFFAOYSA-N	0	0	190.250	0.634	10	30		ACEERN
COCCNC[C@H](C#N)C(F)(F)F	234647756	571850865	/nfs/dbraw/zinc/85/08/65/571850865.db2.gz	RAGPQZSFGKPTFI-LURJTMIESA-N	0	0	196.172	0.924	10	30		ACEERN
O=C1COC(=O)C1=C1CCCO1	38582957	571850968	/nfs/dbraw/zinc/85/09/68/571850968.db2.gz	MBEPEZHEJCEGDW-SREVYHEPSA-N	0	0	168.148	0.177	10	30		ACEERN
CC(C)S(=O)(=O)C(C)(C)C=O	196379847	571851042	/nfs/dbraw/zinc/85/10/42/571851042.db2.gz	TUSXCTYCNOAPBL-UHFFFAOYSA-N	0	0	178.253	0.787	10	30		ACEERN
C(=Nn1cnnc1)c1ccc[nH]1	379315172	571851087	/nfs/dbraw/zinc/85/10/87/571851087.db2.gz	AKGNWFVXEYAGGI-UHFFFAOYSA-N	0	0	161.168	0.488	10	30		ACEERN
O=C[C@@H]1CCCC[C@@H]1O	5842561	571851117	/nfs/dbraw/zinc/85/11/17/571851117.db2.gz	XPEUTONKFADCGE-BQBZGAKWSA-N	0	0	128.171	0.736	10	30		ACEERN
C=C(C)CCO[C@H](C[NH3+])C(=O)[O-]	301040714	571851236	/nfs/dbraw/zinc/85/12/36/571851236.db2.gz	WDZICTKGCLFNLA-SSDOTTSWSA-N	0	0	173.212	0.381	10	30		ACEERN
O=C[C@H]1CCCC[C@@H]1O	5842652	571851285	/nfs/dbraw/zinc/85/12/85/571851285.db2.gz	XPEUTONKFADCGE-RQJHMYQMSA-N	0	0	128.171	0.736	10	30		ACEERN
OCC(S)S	5828261	571851315	/nfs/dbraw/zinc/85/13/15/571851315.db2.gz	MVQMSSPJVDQQDT-UHFFFAOYSA-N	0	0	110.203	0.164	10	30		ACEERN
C#CCC(=O)N(CC(=O)OC)C(C)C	234648215	571851345	/nfs/dbraw/zinc/85/13/45/571851345.db2.gz	VJKRANADSNPGCW-UHFFFAOYSA-N	0	0	197.234	0.420	10	30		ACEERN
O=CC#CBr	117043621	571851508	/nfs/dbraw/zinc/85/15/08/571851508.db2.gz	HQYOSGFMPFDKSL-UHFFFAOYSA-N	0	0	132.944	0.541	10	30		ACEERN
CC[C@@H](C=O)OCOC	206511115	571851514	/nfs/dbraw/zinc/85/15/14/571851514.db2.gz	ZQZRQRCFJLQANQ-LURJTMIESA-N	0	0	132.159	0.584	10	30		ACEERN
O[C@@H](CS)[C@H](S)CS	5829784	571851615	/nfs/dbraw/zinc/85/16/15/571851615.db2.gz	WGAGAJKDFBKYFF-IUYQGCFVSA-N	0	0	170.324	0.505	10	30		ACEERN
C[C@H](S)[C@H](S)CO	5888498	571851674	/nfs/dbraw/zinc/85/16/74/571851674.db2.gz	NVPWSZASYRTCFE-IUYQGCFVSA-N	0	0	138.257	0.595	10	30		ACEERN
CCOC#C[C@H](C)O	5827956	571851710	/nfs/dbraw/zinc/85/17/10/571851710.db2.gz	JBOIAYJONVIDDX-LURJTMIESA-N	0	0	114.144	0.365	10	30		ACEERN
CCCCS(=O)(=O)OC	5821631	571851762	/nfs/dbraw/zinc/85/17/62/571851762.db2.gz	ZAXQRWRRNPKBNK-UHFFFAOYSA-N	0	0	152.215	0.763	10	30		ACEERN
CCCCN(CC=O)N=O	5821165	571851794	/nfs/dbraw/zinc/85/17/94/571851794.db2.gz	YBZFKQXWWAOFFD-UHFFFAOYSA-N	0	0	144.174	0.969	10	30		ACEERN
OC[C@@H](S)CCS	5828920	571851807	/nfs/dbraw/zinc/85/18/07/571851807.db2.gz	ZJOCONAUENKQFL-BYPYZUCNSA-N	0	0	138.257	0.597	10	30		ACEERN
OC[C@H](S)CCS	5828925	571851910	/nfs/dbraw/zinc/85/19/10/571851910.db2.gz	ZJOCONAUENKQFL-SCSAIBSYSA-N	0	0	138.257	0.597	10	30		ACEERN
CC(C)(C)n1cc(C=NN)nn1	379316506	571851957	/nfs/dbraw/zinc/85/19/57/571851957.db2.gz	ZMOMWLDZFGNGFG-UHFFFAOYSA-N	0	0	167.216	0.326	10	30		ACEERN
C[C@@H](O)[C@H](S)CS	5888899	571851962	/nfs/dbraw/zinc/85/19/62/571851962.db2.gz	LXLPOYBCNBCHNV-QWWZWVQMSA-N	0	0	138.257	0.595	10	30		ACEERN
C[C@H](O)[C@@H](S)CS	5888556	571852007	/nfs/dbraw/zinc/85/20/07/571852007.db2.gz	LXLPOYBCNBCHNV-IMJSIDKUSA-N	0	0	138.257	0.595	10	30		ACEERN
CCOC(=O)NOC(C)=O	5856256	571852012	/nfs/dbraw/zinc/85/20/12/571852012.db2.gz	PWDCNDKCDGSDGY-UHFFFAOYSA-N	0	0	147.130	0.211	10	30		ACEERN
O=C[C@H]1CCCC[C@H]1O	5843319	571852107	/nfs/dbraw/zinc/85/21/07/571852107.db2.gz	XPEUTONKFADCGE-RNFRBKRXSA-N	0	0	128.171	0.736	10	30		ACEERN
COC(=O)[C@H]1CCCN1C[C@H](C)C#N	50050695	571852115	/nfs/dbraw/zinc/85/21/15/571852115.db2.gz	NVWPVONFHSATIW-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CN=C(NC#N)c1cccnc1	38582683	571852136	/nfs/dbraw/zinc/85/21/36/571852136.db2.gz	YSBVOYXKYBIDRY-UHFFFAOYSA-N	0	0	160.180	0.529	10	30		ACEERN
C#CCO/N=C/c1cc[n+]([O-])cc1	5826899	571852150	/nfs/dbraw/zinc/85/21/50/571852150.db2.gz	DLBNKVMPSTVPEF-CSKARUKUSA-N	0	0	176.175	0.304	10	30		ACEERN
C=CCS(=O)(=O)N[C@H](C)C(C)=O	710995681	571852168	/nfs/dbraw/zinc/85/21/68/571852168.db2.gz	DFUGJPLRNWPMFE-ZCFIWIBFSA-N	0	0	191.252	0.069	10	30		ACEERN
COC(=O)CNCC#CC(C)(C)C	300720426	571852307	/nfs/dbraw/zinc/85/23/07/571852307.db2.gz	BHSUEHWKIYAAFY-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
CC1=NCCC2C(=O)C(=O)C(=O)C=C12	38584146	571852437	/nfs/dbraw/zinc/85/24/37/571852437.db2.gz	PKBXHCIGFFBELJ-UHFFFAOYSA-N	0	0	191.186	0.741	10	30		ACEERN
CC[C@@H]1COCCN1[C@@H](C)[C@H](N)C#N	710999176	571852553	/nfs/dbraw/zinc/85/25/53/571852553.db2.gz	JSLJBVZCBFRVQC-IVZWLZJFSA-N	0	0	197.282	0.337	10	30		ACEERN
COC(=O)[C@H]1CCC(=O)C(C)C1=O	38616428	571852620	/nfs/dbraw/zinc/85/26/20/571852620.db2.gz	RPPMIZUMAXAWTB-LURJTMIESA-N	0	0	184.191	0.971	10	30		ACEERN
C=C[C@H](C(=O)OC)n1cnc(C#N)n1	301042706	571855093	/nfs/dbraw/zinc/85/50/93/571855093.db2.gz	KTUDIPHIFKPBBM-ZCFIWIBFSA-N	0	0	192.178	0.050	10	30		ACEERN
CC[C@@H](O)CCC=O	5925582	571852861	/nfs/dbraw/zinc/85/28/61/571852861.db2.gz	HAPLZPWSLJPZBM-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
C[C@@](C#N)(NCCCO)[C@@H]1CCOC1	229649664	571852863	/nfs/dbraw/zinc/85/28/63/571852863.db2.gz	LUCRIVGVYLPIQA-ZJUUUORDSA-N	0	0	198.266	0.277	10	30		ACEERN
O=CCc1cccc(CC=O)n1	38609419	571852915	/nfs/dbraw/zinc/85/29/15/571852915.db2.gz	PMEILPWFCCSQJV-UHFFFAOYSA-N	0	0	163.176	0.564	10	30		ACEERN
C=C(C)[C@H](O)C(=C)C(=O)OC	38582541	571852926	/nfs/dbraw/zinc/85/29/26/571852926.db2.gz	XBXCVGLEVYULRE-ZETCQYMHSA-N	0	0	156.181	0.653	10	30		ACEERN
O=C1C=C(c2ccc(O)cc2)OC1=O	38672260	571855073	/nfs/dbraw/zinc/85/50/73/571855073.db2.gz	UWUMVMXKRZRCLY-UHFFFAOYSA-N	0	0	190.154	0.859	10	30		ACEERN
O=CC#CCl	117042531	571853093	/nfs/dbraw/zinc/85/30/93/571853093.db2.gz	KSLQGRKDVSKAHA-UHFFFAOYSA-N	0	0	88.493	0.385	10	30		ACEERN
N#Cc1cc(N)n(CCCO)c1	38582894	571853148	/nfs/dbraw/zinc/85/31/48/571853148.db2.gz	ABTUVVFDUXJZHR-UHFFFAOYSA-N	0	0	165.196	0.324	10	30		ACEERN
Cc1ccc2c(n1)C(=O)C(N)=CC2=O	28642007	571853329	/nfs/dbraw/zinc/85/33/29/571853329.db2.gz	SDMIHCWUTXPJKV-UHFFFAOYSA-N	0	0	188.186	0.612	10	30		ACEERN
C=C(C)CCO[C@@H](C[NH3+])C(=O)[O-]	301040715	571853334	/nfs/dbraw/zinc/85/33/34/571853334.db2.gz	WDZICTKGCLFNLA-ZETCQYMHSA-N	0	0	173.212	0.381	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H](O)CCC)C(=O)[O-]	301042987	571855080	/nfs/dbraw/zinc/85/50/80/571855080.db2.gz	LBRCPPUGBVYGJI-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)C(C)C1=O	38616431	571853417	/nfs/dbraw/zinc/85/34/17/571853417.db2.gz	RPPMIZUMAXAWTB-ZCFIWIBFSA-N	0	0	184.191	0.971	10	30		ACEERN
CC[C@@H]1COCCN1[C@H](C)[C@H](N)C#N	710999178	571853585	/nfs/dbraw/zinc/85/35/85/571853585.db2.gz	JSLJBVZCBFRVQC-OPRDCNLKSA-N	0	0	197.282	0.337	10	30		ACEERN
C=C[C@H]([NH2+]C1CC(OCC)C1)C(=O)[O-]	301043589	571855424	/nfs/dbraw/zinc/85/54/24/571855424.db2.gz	LPQITMSGQADRNO-HACHORDNSA-N	0	0	199.250	0.783	10	30		ACEERN
CC[C@H](C=O)CC=O	5922856	571853714	/nfs/dbraw/zinc/85/37/14/571853714.db2.gz	FYQMMABWOLQJEQ-LURJTMIESA-N	0	0	114.144	0.801	10	30		ACEERN
CC(C)(C)C(=O)OC[C@H]1CO1	38759964	571854046	/nfs/dbraw/zinc/85/40/46/571854046.db2.gz	CBLGECFNLBWONR-ZCFIWIBFSA-N	0	0	158.197	0.975	10	30		ACEERN
CN[C@@H](C#N)CSc1ncc[nH]1	234461599	571854049	/nfs/dbraw/zinc/85/40/49/571854049.db2.gz	JOAMTTOENCVLPF-LURJTMIESA-N	0	0	182.252	0.613	10	30		ACEERN
CC[C@@H](CO)CC#N	38759186	571854070	/nfs/dbraw/zinc/85/40/70/571854070.db2.gz	YIZMYWLRVCSEQD-ZCFIWIBFSA-N	0	0	113.160	0.919	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCCC[C@H]1O)C(=O)[O-]	301042716	571854153	/nfs/dbraw/zinc/85/41/53/571854153.db2.gz	KUFHMZGBORIKBA-XHNCKOQMSA-N	0	0	199.250	0.519	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCCC[C@@H]1O)C(=O)[O-]	301042717	571854179	/nfs/dbraw/zinc/85/41/79/571854179.db2.gz	KUFHMZGBORIKBA-YIZRAAEISA-N	0	0	199.250	0.519	10	30		ACEERN
CC(C)N1CCN(C)[C@H](C#N)C1	259572180	571854236	/nfs/dbraw/zinc/85/42/36/571854236.db2.gz	DFZASEKKJFJUHK-SECBINFHSA-N	0	0	167.256	0.534	10	30		ACEERN
C=C[C@@H]([NH2+]C1CC(OCC)C1)C(=O)[O-]	301043588	571854308	/nfs/dbraw/zinc/85/43/08/571854308.db2.gz	LPQITMSGQADRNO-AMDVSUOASA-N	0	0	199.250	0.783	10	30		ACEERN
C=CCC[C@@](C)(O)c1nnnn1C	687859629	571854410	/nfs/dbraw/zinc/85/44/10/571854410.db2.gz	XIDGUQYVBLHVJZ-MRVPVSSYSA-N	0	0	182.227	0.384	10	30		ACEERN
C#C[C@H](O)[C@@](C)(O)c1ccccc1	196106822	571854450	/nfs/dbraw/zinc/85/44/50/571854450.db2.gz	PODPPBNXSLBHAG-QWRGUYRKSA-N	0	0	176.215	0.888	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCCC[C@@H]1O)C(=O)[O-]	301042714	571854494	/nfs/dbraw/zinc/85/44/94/571854494.db2.gz	KUFHMZGBORIKBA-CIUDSAMLSA-N	0	0	199.250	0.519	10	30		ACEERN
CC(C)N1CCN(C)[C@@H](C#N)C1	259572182	571854521	/nfs/dbraw/zinc/85/45/21/571854521.db2.gz	DFZASEKKJFJUHK-VIFPVBQESA-N	0	0	167.256	0.534	10	30		ACEERN
O=CC[C@@H]1CSCCO1	38759531	571854644	/nfs/dbraw/zinc/85/46/44/571854644.db2.gz	VQVYUHKCNNJRGH-ZCFIWIBFSA-N	0	0	146.211	0.707	10	30		ACEERN
C#C[C@@H](O)[C@@](O)(C#C)c1ccccc1	196106864	571854648	/nfs/dbraw/zinc/85/46/48/571854648.db2.gz	MFHAGHFYSTWGBD-VXGBXAGGSA-N	0	0	186.210	0.502	10	30		ACEERN
C#C[C@@H](O)[C@](C)(O)c1ccccc1	196106801	571856676	/nfs/dbraw/zinc/85/66/76/571856676.db2.gz	PODPPBNXSLBHAG-GHMZBOCLSA-N	0	0	176.215	0.888	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](O)CCC)C(=O)[O-]	301042988	571854973	/nfs/dbraw/zinc/85/49/73/571854973.db2.gz	LBRCPPUGBVYGJI-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
C[Si](C)(C)C#CC(=O)[C@@H]1CO1	196118232	571854847	/nfs/dbraw/zinc/85/48/47/571854847.db2.gz	SUNJZJVFONRVGD-QMMMGPOBSA-N	0	0	168.268	0.835	10	30		ACEERN
CC1=c2ccccc2=C(C)C1C=O	38671594	571854870	/nfs/dbraw/zinc/85/48/70/571854870.db2.gz	DGIMQIQHHYEHHE-UHFFFAOYSA-N	0	0	172.227	0.857	10	30		ACEERN
C#C[C@H](O)[C@](O)(C#C)c1ccccc1	196106872	571854878	/nfs/dbraw/zinc/85/48/78/571854878.db2.gz	MFHAGHFYSTWGBD-RYUDHWBXSA-N	0	0	186.210	0.502	10	30		ACEERN
C#C[C@H](O)[C@](C)(O)c1ccccc1	196106814	571854891	/nfs/dbraw/zinc/85/48/91/571854891.db2.gz	PODPPBNXSLBHAG-WDEREUQCSA-N	0	0	176.215	0.888	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](O)CCC)C(=O)[O-]	301042990	571854910	/nfs/dbraw/zinc/85/49/10/571854910.db2.gz	LBRCPPUGBVYGJI-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
CCC[S@](N)(=O)=NC[C@H](C)C#N	404526691	571854938	/nfs/dbraw/zinc/85/49/38/571854938.db2.gz	TYGBTLPAXKJASD-JMCQJSRRSA-N	0	0	189.284	0.898	10	30		ACEERN
C=CCC[C@](C)(O)c1nnnn1C	687859641	571855138	/nfs/dbraw/zinc/85/51/38/571855138.db2.gz	XIDGUQYVBLHVJZ-QMMMGPOBSA-N	0	0	182.227	0.384	10	30		ACEERN
COC1=C(C)C(=O)C1(OC)OC	38760498	571855325	/nfs/dbraw/zinc/85/53/25/571855325.db2.gz	MAUQDKOVVJAZDI-UHFFFAOYSA-N	0	0	172.180	0.479	10	30		ACEERN
O=CC[C@H]1CSCCO1	38759527	571855338	/nfs/dbraw/zinc/85/53/38/571855338.db2.gz	VQVYUHKCNNJRGH-LURJTMIESA-N	0	0	146.211	0.707	10	30		ACEERN
CN(C)c1noc(CC#N)n1	234240652	571855398	/nfs/dbraw/zinc/85/53/98/571855398.db2.gz	IZOYZVQQKIPNSV-UHFFFAOYSA-N	0	0	152.157	0.202	10	30		ACEERN
CN(C)Cc1noc(CC#N)n1	234243326	571857205	/nfs/dbraw/zinc/85/72/05/571857205.db2.gz	YSFBTQCTLVDESB-UHFFFAOYSA-N	0	0	166.184	0.197	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](O)CCC)C(=O)[O-]	301042989	571855556	/nfs/dbraw/zinc/85/55/56/571855556.db2.gz	LBRCPPUGBVYGJI-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@@H](NN1CCCCC1)C(=O)OC	301043858	571857215	/nfs/dbraw/zinc/85/72/15/571857215.db2.gz	LWGULFCLNGVXAQ-SECBINFHSA-N	0	0	198.266	0.705	10	30		ACEERN
Cc1nc(/C=N/C#N)c(N)n1C	38760065	571855711	/nfs/dbraw/zinc/85/57/11/571855711.db2.gz	ICMVLWLLBFUQPY-XCVCLJGOSA-N	0	0	163.184	0.211	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCCC[C@H]1O)C(=O)[O-]	301042715	571855764	/nfs/dbraw/zinc/85/57/64/571855764.db2.gz	KUFHMZGBORIKBA-DJLDLDEBSA-N	0	0	199.250	0.519	10	30		ACEERN
C#CCN(C)C(=O)c1c[nH]ccc1=O	234243803	571855779	/nfs/dbraw/zinc/85/57/79/571855779.db2.gz	QXXRSPMJPNTATP-UHFFFAOYSA-N	0	0	190.202	0.080	10	30		ACEERN
CN(C)c1noc(CCC#N)n1	234240701	571855845	/nfs/dbraw/zinc/85/58/45/571855845.db2.gz	MSAVDUJMGIRYMZ-UHFFFAOYSA-N	0	0	166.184	0.592	10	30		ACEERN
Cc1ccnc(Cn2cc(C#N)cn2)n1	687805503	571855912	/nfs/dbraw/zinc/85/59/12/571855912.db2.gz	RADIIVHAWLLKKY-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
C=C[C@H]([NH2+]CCOCC(=C)C)C(=O)[O-]	301042741	571855888	/nfs/dbraw/zinc/85/58/88/571855888.db2.gz	KVZDLHDOTFCMLV-VIFPVBQESA-N	0	0	199.250	0.808	10	30		ACEERN
C#C[C@@H](O)[C@](O)(C#C)c1ccccc1	196106880	571856001	/nfs/dbraw/zinc/85/60/01/571856001.db2.gz	MFHAGHFYSTWGBD-NEPJUHHUSA-N	0	0	186.210	0.502	10	30		ACEERN
COC(C)(C)C[C@@H](C#N)OCCO	234652764	571856051	/nfs/dbraw/zinc/85/60/51/571856051.db2.gz	QANBRCAMDUTLSM-QMMMGPOBSA-N	0	0	187.239	0.703	10	30		ACEERN
C#C[C@H](O)[C@@](O)(C#C)c1ccccc1	196106857	571856121	/nfs/dbraw/zinc/85/61/21/571856121.db2.gz	MFHAGHFYSTWGBD-NWDGAFQWSA-N	0	0	186.210	0.502	10	30		ACEERN
OCC/N=C/c1ccccn1	38843546	571856214	/nfs/dbraw/zinc/85/62/14/571856214.db2.gz	IIRODPSOYAGHHX-VQHVLOKHSA-N	0	0	150.181	0.493	10	30		ACEERN
CC1=C2C(=O)OCC[C@@H]2CC1=O	38810162	571856220	/nfs/dbraw/zinc/85/62/20/571856220.db2.gz	FJAHJRQSYIIQPL-ZCFIWIBFSA-N	0	0	166.176	0.839	10	30		ACEERN
C(COC[C@@H]1CO1)OCC1CC1	144427334	571856283	/nfs/dbraw/zinc/85/62/83/571856283.db2.gz	XSVASILPOWRBPR-SECBINFHSA-N	0	0	172.224	0.828	10	30		ACEERN
O=C([O-])[C@H](CS)[C@@H]1CCC[NH2+]C1	28897461	571856319	/nfs/dbraw/zinc/85/63/19/571856319.db2.gz	ZEKJYPSRDZCIDP-RNFRBKRXSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
CO[C@]12C=C[C@H]1C=CC2=O	5998363	571856701	/nfs/dbraw/zinc/85/67/01/571856701.db2.gz	PNYMMHHZHYHMHM-HTRCEHHLSA-N	0	0	136.150	0.697	10	30		ACEERN
CNC(=O)O/N=C1/O[C@H](C)CS1	6031314	571856661	/nfs/dbraw/zinc/85/66/61/571856661.db2.gz	MBAAKTGTWFDXSH-IIEMQYHFSA-N	0	0	190.224	0.765	10	30		ACEERN
C#C[C@@H](O)[C@@](C)(O)c1ccccc1	196106807	571856732	/nfs/dbraw/zinc/85/67/32/571856732.db2.gz	PODPPBNXSLBHAG-MNOVXSKESA-N	0	0	176.215	0.888	10	30		ACEERN
C#CCN(C)C(=O)c1cn(C)cn1	234246188	571856761	/nfs/dbraw/zinc/85/67/61/571856761.db2.gz	COQPXMWICAECEY-UHFFFAOYSA-N	0	0	177.207	0.125	10	30		ACEERN
C=C[C@H](C)[NH2+][C@@H](C=C)C(=O)[O-]	301043151	571856951	/nfs/dbraw/zinc/85/69/51/571856951.db2.gz	LFIPOVMQAPDHCY-BQBZGAKWSA-N	0	0	155.197	0.790	10	30		ACEERN
CO/N=C(/C#N)c1cnccn1	5996656	571857027	/nfs/dbraw/zinc/85/70/27/571857027.db2.gz	YPKBCPSANHCTLM-WDZFZDKYSA-N	0	0	162.152	0.351	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)N1CCOC[C@H]1C	711002277	571857070	/nfs/dbraw/zinc/85/70/70/571857070.db2.gz	TUJGNHLXVFFDQZ-OPRDCNLKSA-N	0	0	197.282	0.207	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@H](C=C)C(=O)[O-]	301043153	571857190	/nfs/dbraw/zinc/85/71/90/571857190.db2.gz	LFIPOVMQAPDHCY-RNFRBKRXSA-N	0	0	155.197	0.790	10	30		ACEERN
[NH3+][C@H](CCCS)C(=O)[O-]	38809982	571857246	/nfs/dbraw/zinc/85/72/46/571857246.db2.gz	TUMGFDAVJXBHMU-SCSAIBSYSA-N	0	0	149.215	0.108	10	30		ACEERN
CNC(=O)O/N=C1\SCO[C@@H]1C	6030444	571857259	/nfs/dbraw/zinc/85/72/59/571857259.db2.gz	FVDWZFPLMSMCTP-NHUTWFAYSA-N	0	0	190.224	0.765	10	30		ACEERN
C=C[C@@H]([NH2+]CCOCC)C(=O)[O-]	301043421	571857720	/nfs/dbraw/zinc/85/77/20/571857720.db2.gz	LKILVDDUZITBEL-SSDOTTSWSA-N	0	0	173.212	0.252	10	30		ACEERN
C=C[C@@H](NC1(CO)CCC1)C(=O)OC	301043604	571857325	/nfs/dbraw/zinc/85/73/25/571857325.db2.gz	LQQGQGGOUNNSTJ-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
CC(=O)N[C@@H]1CC[C@@H]2O[C@@H]2C1	38810030	571857339	/nfs/dbraw/zinc/85/73/39/571857339.db2.gz	AAGHJNHJUIQNPL-GJMOJQLCSA-N	0	0	155.197	0.442	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)N1CCOC[C@@H]1C	711002267	571857562	/nfs/dbraw/zinc/85/75/62/571857562.db2.gz	TUJGNHLXVFFDQZ-IVZWLZJFSA-N	0	0	197.282	0.207	10	30		ACEERN
CC[C@@H](S)[C@@H]([NH3+])C(=O)[O-]	38809980	571857573	/nfs/dbraw/zinc/85/75/73/571857573.db2.gz	TWZJAGBBDVXEJX-QWWZWVQMSA-N	0	0	149.215	0.107	10	30		ACEERN
Nc1n[nH]c(N=Cc2ccco2)n1	38823971	571857582	/nfs/dbraw/zinc/85/75/82/571857582.db2.gz	OSEDWXFCHBXKCY-RUDMXATFSA-N	0	0	177.167	0.731	10	30		ACEERN
C#CC(=O)/C=C\C	111343719	571857788	/nfs/dbraw/zinc/85/77/88/571857788.db2.gz	UCQNRUHGBZEFQY-HYXAFXHYSA-N	0	0	94.113	0.765	10	30		ACEERN
CCC[S@](=O)NCCCC#N	385396990	571857791	/nfs/dbraw/zinc/85/77/91/571857791.db2.gz	AVTDEIVUPVVCEE-NSHDSACASA-N	0	0	174.269	0.953	10	30		ACEERN
CC[C@H](S)[C@@H]([NH3+])C(=O)[O-]	38809979	571857840	/nfs/dbraw/zinc/85/78/40/571857840.db2.gz	TWZJAGBBDVXEJX-IUYQGCFVSA-N	0	0	149.215	0.107	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)C=C)C(=O)[O-]	301043154	571857917	/nfs/dbraw/zinc/85/79/17/571857917.db2.gz	LFIPOVMQAPDHCY-RQJHMYQMSA-N	0	0	155.197	0.790	10	30		ACEERN
CO[C@]12C=C[C@@H]1C=CC2=O	5998362	571857934	/nfs/dbraw/zinc/85/79/34/571857934.db2.gz	PNYMMHHZHYHMHM-POYBYMJQSA-N	0	0	136.150	0.697	10	30		ACEERN
C=C[C@H](NC1(CO)CCC1)C(=O)OC	301043605	571857941	/nfs/dbraw/zinc/85/79/41/571857941.db2.gz	LQQGQGGOUNNSTJ-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@H]([NH2+]CCOCC)C(=O)[O-]	301043422	571857967	/nfs/dbraw/zinc/85/79/67/571857967.db2.gz	LKILVDDUZITBEL-ZETCQYMHSA-N	0	0	173.212	0.252	10	30		ACEERN
C=C[C@H](NN1CCCCC1)C(=O)OC	301043859	571857983	/nfs/dbraw/zinc/85/79/83/571857983.db2.gz	LWGULFCLNGVXAQ-VIFPVBQESA-N	0	0	198.266	0.705	10	30		ACEERN
CC1=C2C(=O)OC[C@@H]2CC1=O	38809996	571858033	/nfs/dbraw/zinc/85/80/33/571858033.db2.gz	DAVFXUHANSQLOR-YFKPBYRVSA-N	0	0	152.149	0.449	10	30		ACEERN
CC1=C2C(=O)OC[C@H]2CC1=O	38809997	571858083	/nfs/dbraw/zinc/85/80/83/571858083.db2.gz	DAVFXUHANSQLOR-RXMQYKEDSA-N	0	0	152.149	0.449	10	30		ACEERN
N#C[C@@H](C=O)Cc1cccnc1	38864910	571861135	/nfs/dbraw/zinc/86/11/35/571861135.db2.gz	RLAHVWISADDSMD-VIFPVBQESA-N	0	0	160.176	0.963	10	30		ACEERN
C=C[C@@H](NCC1CC1)C(=O)OC	301044034	571858120	/nfs/dbraw/zinc/85/81/20/571858120.db2.gz	LZMJYTCBISHBFT-MRVPVSSYSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[NH+]1CCC(OC)CC1	301043318	571858129	/nfs/dbraw/zinc/85/81/29/571858129.db2.gz	LJHKJRLGCLTOIO-VIFPVBQESA-N	0	0	199.250	0.736	10	30		ACEERN
COC[C@H](O)C[NH2+]CC#CC(C)(C)C	300723777	571858198	/nfs/dbraw/zinc/85/81/98/571858198.db2.gz	CNYCOPZKEUNSSF-SNVBAGLBSA-N	0	0	199.294	0.633	10	30		ACEERN
C=CCN[C@]1(C#N)CCC1(OC)OC	711003015	571858211	/nfs/dbraw/zinc/85/82/11/571858211.db2.gz	NQZOZUJYNDWDIW-VIFPVBQESA-N	0	0	196.250	0.807	10	30		ACEERN
C=C[C@H](NCC1CC1)C(=O)OC	301044035	571858247	/nfs/dbraw/zinc/85/82/47/571858247.db2.gz	LZMJYTCBISHBFT-QMMMGPOBSA-N	0	0	169.224	0.714	10	30		ACEERN
COS(=O)(=O)c1ccc(O)cc1	5998116	571858281	/nfs/dbraw/zinc/85/82/81/571858281.db2.gz	DSFCOKPGJXVIDN-UHFFFAOYSA-N	0	0	188.204	0.727	10	30		ACEERN
CNC(=O)O/N=C1\SCO[C@H]1C	6037206	571858291	/nfs/dbraw/zinc/85/82/91/571858291.db2.gz	FVDWZFPLMSMCTP-MOZAQFHVSA-N	0	0	190.224	0.765	10	30		ACEERN
CN[C@H](C#N)[C@H](C)N1CCOC[C@H]1C	711002270	571858296	/nfs/dbraw/zinc/85/82/96/571858296.db2.gz	TUJGNHLXVFFDQZ-KXUCPTDWSA-N	0	0	197.282	0.207	10	30		ACEERN
CO[C@@]12C=C[C@H]1C=CC2=O	5998247	571858307	/nfs/dbraw/zinc/85/83/07/571858307.db2.gz	PNYMMHHZHYHMHM-SVRRBLITSA-N	0	0	136.150	0.697	10	30		ACEERN
[NH3+][C@@H](CCCS)C(=O)[O-]	38809981	571858399	/nfs/dbraw/zinc/85/83/99/571858399.db2.gz	TUMGFDAVJXBHMU-BYPYZUCNSA-N	0	0	149.215	0.108	10	30		ACEERN
CO/N=C(/CC(C)=O)C(C)=O	38846384	571858404	/nfs/dbraw/zinc/85/84/04/571858404.db2.gz	YTHHIYNAYAXMKI-FPLPWBNLSA-N	0	0	157.169	0.557	10	30		ACEERN
C=C[C@H]1NC(=O)[C@@H]1C(=C)C	206602382	571859562	/nfs/dbraw/zinc/85/95/62/571859562.db2.gz	ARVHJCWCOAGMER-RNFRBKRXSA-N	0	0	137.182	0.863	10	30		ACEERN
COC1=CC(=O)C(=O)C=C1	5997715	571858485	/nfs/dbraw/zinc/85/84/85/571858485.db2.gz	KFQRJXIFGJGHTO-UHFFFAOYSA-N	0	0	138.122	0.225	10	30		ACEERN
CO[C@@]12C=C[C@@H]1C=CC2=O	5998246	571858508	/nfs/dbraw/zinc/85/85/08/571858508.db2.gz	PNYMMHHZHYHMHM-XPUUQOCRSA-N	0	0	136.150	0.697	10	30		ACEERN
CN(C)Cc1noc(CCCC#N)n1	234243425	571858534	/nfs/dbraw/zinc/85/85/34/571858534.db2.gz	LDEHTTVPFFOECT-UHFFFAOYSA-N	0	0	194.238	0.977	10	30		ACEERN
CN[C@H](C#N)[C@H](C)N1CCOC[C@@H]1C	711002273	571858548	/nfs/dbraw/zinc/85/85/48/571858548.db2.gz	TUJGNHLXVFFDQZ-LPEHRKFASA-N	0	0	197.282	0.207	10	30		ACEERN
CCOC(=O)/C(C#N)=N/OC	38820952	571858553	/nfs/dbraw/zinc/85/85/53/571858553.db2.gz	MZGFKQBLSUREHL-VMPITWQZSA-N	0	0	156.141	0.075	10	30		ACEERN
CCC[C@H](O)C#CCOC	196108697	571858629	/nfs/dbraw/zinc/85/86/29/571858629.db2.gz	BACCVJHEUAWPNZ-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CN[C@@H](C#N)CSc1ncco1	234463216	571858691	/nfs/dbraw/zinc/85/86/91/571858691.db2.gz	UTJLFGAAKHRXRQ-LURJTMIESA-N	0	0	183.236	0.878	10	30		ACEERN
C=CC[C@H](NN)c1cnnn1CC	300727393	571858773	/nfs/dbraw/zinc/85/87/73/571858773.db2.gz	GOOCODKNKXUDMQ-ZETCQYMHSA-N	0	0	181.243	0.379	10	30		ACEERN
C=C=C[C@@H](O)C=C	196104423	571859055	/nfs/dbraw/zinc/85/90/55/571859055.db2.gz	RPMOXNFJVDQGKD-LURJTMIESA-N	0	0	96.129	0.874	10	30		ACEERN
C=C[C@H](NCC(F)F)C(=O)OC	301044712	571859082	/nfs/dbraw/zinc/85/90/82/571859082.db2.gz	MSYRUUVXYPPQBE-YFKPBYRVSA-N	0	0	179.166	0.569	10	30		ACEERN
CCC[C@@H](O)C#CCOC	196108705	571859108	/nfs/dbraw/zinc/85/91/08/571859108.db2.gz	BACCVJHEUAWPNZ-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
O=C[C@H]1CCCN2C(=O)CCC[C@H]12	138899384	571859149	/nfs/dbraw/zinc/85/91/49/571859149.db2.gz	WQYCDVFDLMBXMI-RKDXNWHRSA-N	0	0	181.235	0.976	10	30		ACEERN
C=C[C@@H](O)[C@H](O)/C=C\C	111363618	571859155	/nfs/dbraw/zinc/85/91/55/571859155.db2.gz	ADXMFHMYYFZEGM-ODUFKJAESA-N	0	0	128.171	0.470	10	30		ACEERN
C=C(C(N)=O)[C@H](O)c1ccco1	38858026	571859176	/nfs/dbraw/zinc/85/91/76/571859176.db2.gz	ULOVHVNXUNMDLQ-ZETCQYMHSA-N	0	0	167.164	0.355	10	30		ACEERN
C[C@H]1CCO[C@](C)(C=O)O1	206600896	571859255	/nfs/dbraw/zinc/85/92/55/571859255.db2.gz	OKPUXEKTBMBZGC-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
COCOCC1=C(C)C(=O)C1	138920737	571859345	/nfs/dbraw/zinc/85/93/45/571859345.db2.gz	HRNZBFASDVPQJW-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
CC(C)(C)O[C@@H]1CCC(=O)C1=O	6159320	571859370	/nfs/dbraw/zinc/85/93/70/571859370.db2.gz	VEHNSQDRQWOJEU-HTQZYQBOSA-N	0	0	170.208	0.670	10	30		ACEERN
C#CCOC(C)(C)C=O	38864302	571859500	/nfs/dbraw/zinc/85/95/00/571859500.db2.gz	JKFUOHIVPHXPGB-UHFFFAOYSA-N	0	0	126.155	0.614	10	30		ACEERN
CC(=O)Cn1cnc(N=[N+]=[N-])n1	38884971	571859710	/nfs/dbraw/zinc/85/97/10/571859710.db2.gz	UVHYIJBRSXUUEJ-UHFFFAOYSA-N	0	0	166.144	0.809	10	30		ACEERN
C=C[C@@H](NCc1ccno1)C(=O)OC	301043795	571859756	/nfs/dbraw/zinc/85/97/56/571859756.db2.gz	LQSQXOMANCOLNO-MRVPVSSYSA-N	0	0	196.206	0.492	10	30		ACEERN
CS(=O)(=O)OC1CC=CC1	38880824	571859805	/nfs/dbraw/zinc/85/98/05/571859805.db2.gz	FJWFZRXGXZLAGU-UHFFFAOYSA-N	0	0	162.210	0.681	10	30		ACEERN
C#CC[NH2+]CCN1CCC[C@@H](F)C1	689423534	571859809	/nfs/dbraw/zinc/85/98/09/571859809.db2.gz	ONEUEQSWMFYAQX-SNVBAGLBSA-N	0	0	184.258	0.643	10	30		ACEERN
C=C[C@@H](NCC(F)F)C(=O)OC	301044711	571859913	/nfs/dbraw/zinc/85/99/13/571859913.db2.gz	MSYRUUVXYPPQBE-RXMQYKEDSA-N	0	0	179.166	0.569	10	30		ACEERN
C#CC[NH2+]CCN1CCC[C@H](F)C1	689423487	571859919	/nfs/dbraw/zinc/85/99/19/571859919.db2.gz	ONEUEQSWMFYAQX-JTQLQIEISA-N	0	0	184.258	0.643	10	30		ACEERN
CC(C)[C@@H]1C(=O)C=C[C@H]1O	38864468	571859983	/nfs/dbraw/zinc/85/99/83/571859983.db2.gz	DHZISXYGHCFXSZ-SVRRBLITSA-N	0	0	140.182	0.758	10	30		ACEERN
N#Cc1c(Cl)ccc[n+]1[O-]	138906830	571860070	/nfs/dbraw/zinc/86/00/70/571860070.db2.gz	KFUMPYNJUQLOPK-UHFFFAOYSA-N	0	0	154.556	0.845	10	30		ACEERN
CCOC(=O)C(=O)/C=C/Cl	38864991	571860241	/nfs/dbraw/zinc/86/02/41/571860241.db2.gz	RNLCKXAWQAHVJH-ONEGZZNKSA-N	0	0	162.572	0.871	10	30		ACEERN
CC(C)=CC[NH2+][C@H](CS)C(=O)[O-]	113715474	571860415	/nfs/dbraw/zinc/86/04/15/571860415.db2.gz	PGSOFWOYBQXDSO-SSDOTTSWSA-N	0	0	189.280	0.925	10	30		ACEERN
CC(C)(C=O)S(=O)(=O)C1CC1	38865442	571860483	/nfs/dbraw/zinc/86/04/83/571860483.db2.gz	IVCPARCLLUDXHX-UHFFFAOYSA-N	0	0	176.237	0.541	10	30		ACEERN
C=CCS(=O)(=O)N(CC)CC#N	711011432	571860485	/nfs/dbraw/zinc/86/04/85/571860485.db2.gz	XHJLIOIYALMVCZ-UHFFFAOYSA-N	0	0	188.252	0.348	10	30		ACEERN
C=CCS(=O)(=O)NCCC#N	711009844	571860765	/nfs/dbraw/zinc/86/07/65/571860765.db2.gz	BELLUITXPCCYLM-UHFFFAOYSA-N	0	0	174.225	0.005	10	30		ACEERN
C=CCS(=O)(=O)NCC(=O)CC	711010476	571860771	/nfs/dbraw/zinc/86/07/71/571860771.db2.gz	HRMLJOWYYSSUMX-UHFFFAOYSA-N	0	0	191.252	0.071	10	30		ACEERN
C[C@](C#N)(OCCO)[C@H]1CCOC1	235384033	571860790	/nfs/dbraw/zinc/86/07/90/571860790.db2.gz	KMYOHUFDJQCNGC-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
COC1=CC(=O)[C@H]2C[C@@H]12	196119933	571860883	/nfs/dbraw/zinc/86/08/83/571860883.db2.gz	MDPNJMLZGPRSEQ-CRCLSJGQSA-N	0	0	124.139	0.736	10	30		ACEERN
CC[C@]12OC[C@H](C=CC1=O)O2	38864732	571861167	/nfs/dbraw/zinc/86/11/67/571861167.db2.gz	WWFDNWZHIJSAIF-POYBYMJQSA-N	0	0	154.165	0.647	10	30		ACEERN
C=CCS(=O)(=O)N[C@H](C)C#N	711010547	571861237	/nfs/dbraw/zinc/86/12/37/571861237.db2.gz	KFLOKXPVHFHFDL-ZCFIWIBFSA-N	0	0	174.225	0.004	10	30		ACEERN
COc1nc2sccn2c1C=NN	379373100	571861400	/nfs/dbraw/zinc/86/14/00/571861400.db2.gz	KOZQYOBFGBKPAH-UHFFFAOYSA-N	0	0	196.235	0.697	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H](C)C#N	711010546	571861409	/nfs/dbraw/zinc/86/14/09/571861409.db2.gz	KFLOKXPVHFHFDL-LURJTMIESA-N	0	0	174.225	0.004	10	30		ACEERN
C=C[C@H](NCc1ccno1)C(=O)OC	301043796	571861467	/nfs/dbraw/zinc/86/14/67/571861467.db2.gz	LQSQXOMANCOLNO-QMMMGPOBSA-N	0	0	196.206	0.492	10	30		ACEERN
C=CCS(=O)(=O)NC[C@@H](C)C#N	711011182	571861542	/nfs/dbraw/zinc/86/15/42/571861542.db2.gz	SLWNPZVOQJAIPA-ZETCQYMHSA-N	0	0	188.252	0.251	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)NCC#N	233937823	571861574	/nfs/dbraw/zinc/86/15/74/571861574.db2.gz	JZGBHQCYEHWKHT-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C=CCS(=O)(=O)NC[C@H](C)C#N	711011181	571861731	/nfs/dbraw/zinc/86/17/31/571861731.db2.gz	SLWNPZVOQJAIPA-SSDOTTSWSA-N	0	0	188.252	0.251	10	30		ACEERN
C=C1C[C@H](CO)[C@@H]1CO	139017789	571862841	/nfs/dbraw/zinc/86/28/41/571862841.db2.gz	LJAFABJIQSBYBM-RNFRBKRXSA-N	0	0	128.171	0.163	10	30		ACEERN
COC(=O)/C=C1\C(=O)CCC[C@@H]1O	38916449	571863558	/nfs/dbraw/zinc/86/35/58/571863558.db2.gz	DTTYDFRNFAUCJN-RBSILHGTSA-N	0	0	184.191	0.200	10	30		ACEERN
C[C@](C#N)(OCCO)[C@@H]1CCOC1	235383996	571862116	/nfs/dbraw/zinc/86/21/16/571862116.db2.gz	KMYOHUFDJQCNGC-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)C1CC1	301044341	571862118	/nfs/dbraw/zinc/86/21/18/571862118.db2.gz	MJHSJLGSFKLOFO-MRVPVSSYSA-N	0	0	169.224	0.808	10	30		ACEERN
C[C@](C#N)(OCCCO)[C@@H]1CCOC1	235383310	571862129	/nfs/dbraw/zinc/86/21/29/571862129.db2.gz	HWLBBARUSQZCQP-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
COC[C@H](CC=O)OC	138983165	571862164	/nfs/dbraw/zinc/86/21/64/571862164.db2.gz	QTOGOWCQVDATLL-LURJTMIESA-N	0	0	132.159	0.237	10	30		ACEERN
COC1=CC(=O)[C@@H]2C[C@H]12	196119926	571862555	/nfs/dbraw/zinc/86/25/55/571862555.db2.gz	MDPNJMLZGPRSEQ-UHNVWZDZSA-N	0	0	124.139	0.736	10	30		ACEERN
C#C[C@@H](NC(=O)COC)C(C)C	300742440	571871580	/nfs/dbraw/zinc/87/15/80/571871580.db2.gz	BHOYWSWFAWDLDJ-MRVPVSSYSA-N	0	0	169.224	0.407	10	30		ACEERN
C=CC[C@H](O)[C@H](O)CC=C	139015510	571862587	/nfs/dbraw/zinc/86/25/87/571862587.db2.gz	WNGQPXSRMCTUJF-OCAPTIKFSA-N	0	0	142.198	0.860	10	30	in-vitro	ACEERN
C[C@H](CC=O)C(F)([N+](=O)[O-])[N+](=O)[O-]	687806490	571862683	/nfs/dbraw/zinc/86/26/83/571862683.db2.gz	JLNVQINBMONEMA-SCSAIBSYSA-N	0	0	194.118	0.388	10	30		ACEERN
O=C1CC[C@H](O)C(=O)C1	139008448	571862691	/nfs/dbraw/zinc/86/26/91/571862691.db2.gz	MLFCBHMTPDUJMU-YFKPBYRVSA-N	0	0	128.127	0.152	10	30		ACEERN
O=CC1(C[N+](=O)[O-])CC1	687806472	571862712	/nfs/dbraw/zinc/86/27/12/571862712.db2.gz	QJNDOLXEVMSENJ-UHFFFAOYSA-N	0	0	129.115	0.242	10	30		ACEERN
COC(=O)[C@]1(C)C(=O)C=C[C@H]1C	38949354	571862724	/nfs/dbraw/zinc/86/27/24/571862724.db2.gz	VFTJIGARIXPNCH-MUWHJKNJSA-N	0	0	168.192	0.941	10	30		ACEERN
C[C@](C#N)(OCCCO)[C@H]1CCOC1	235383334	571862726	/nfs/dbraw/zinc/86/27/26/571862726.db2.gz	HWLBBARUSQZCQP-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
CN(C)/C=C\C(=O)c1cn(C)nn1	113323700	571862731	/nfs/dbraw/zinc/86/27/31/571862731.db2.gz	ISPKZXCTHXUZLY-PLNGDYQASA-N	0	0	180.211	0.073	10	30		ACEERN
CN(C)Cc1noc([C@@H]2C[C@@H]2C#N)n1	234253026	571862772	/nfs/dbraw/zinc/86/27/72/571862772.db2.gz	KFXBBQANLDBESK-RNFRBKRXSA-N	0	0	192.222	0.758	10	30		ACEERN
CN(C)Cc1noc([C@@H]2C[C@H]2C#N)n1	234253048	571862801	/nfs/dbraw/zinc/86/28/01/571862801.db2.gz	KFXBBQANLDBESK-NKWVEPMBSA-N	0	0	192.222	0.758	10	30		ACEERN
C[C@@H](O)C1=CC(=O)C(C)(C)O1	38916010	571862816	/nfs/dbraw/zinc/86/28/16/571862816.db2.gz	JNIDMIUNJHVQCA-RXMQYKEDSA-N	0	0	156.181	0.629	10	30		ACEERN
N#C[C@@H]1C[C@H]2C=C[C@@H]1O2	38891998	571862827	/nfs/dbraw/zinc/86/28/27/571862827.db2.gz	AHQSHUPQQYFVER-XVMARJQXSA-N	0	0	121.139	0.853	10	30		ACEERN
C=C[C@@H](C(=O)OC)n1ccnc1C#N	301044761	571862848	/nfs/dbraw/zinc/86/28/48/571862848.db2.gz	MWAYYJZNPBFNSY-ZETCQYMHSA-N	0	0	191.190	0.655	10	30		ACEERN
C[C@H](O)C1=CC(=O)C(C)(C)O1	38916009	571862849	/nfs/dbraw/zinc/86/28/49/571862849.db2.gz	JNIDMIUNJHVQCA-YFKPBYRVSA-N	0	0	156.181	0.629	10	30		ACEERN
C#CCSCC[NH2+][C@H](C=C)C(=O)[O-]	301045543	571862900	/nfs/dbraw/zinc/86/29/00/571862900.db2.gz	NTHIVMCOBNPSSL-MRVPVSSYSA-N	0	0	199.275	0.582	10	30		ACEERN
C=CCNC(=O)C[C@H](C)O	139016534	571862959	/nfs/dbraw/zinc/86/29/59/571862959.db2.gz	XVZKYQJSAIYRLF-LURJTMIESA-N	0	0	143.186	0.060	10	30		ACEERN
COC1CC(C#N)(NCCCO)C1	234662142	571863001	/nfs/dbraw/zinc/86/30/01/571863001.db2.gz	WDRUYXQZLQMSGW-UHFFFAOYSA-N	0	0	184.239	0.030	10	30		ACEERN
C#CCN(C)c1ncc(F)cc1CO	234255196	571863002	/nfs/dbraw/zinc/86/30/02/571863002.db2.gz	IFXIZPQNYXCRDZ-UHFFFAOYSA-N	0	0	194.209	0.782	10	30		ACEERN
C=C1C[C@@H](CO)[C@@H]1CO	139017912	571863081	/nfs/dbraw/zinc/86/30/81/571863081.db2.gz	LJAFABJIQSBYBM-NKWVEPMBSA-N	0	0	128.171	0.163	10	30		ACEERN
C=C(C)[C@@H](COCCOC)NN	234663185	571863084	/nfs/dbraw/zinc/86/30/84/571863084.db2.gz	KVIDLUBSKXSQCS-MRVPVSSYSA-N	0	0	174.244	0.057	10	30		ACEERN
C=CCN1C(=O)OC[C@@H]1C=O	38948995	571863108	/nfs/dbraw/zinc/86/31/08/571863108.db2.gz	XPQWLONHPRDMMW-LURJTMIESA-N	0	0	155.153	0.192	10	30		ACEERN
Cn1cccc1C/C(N)=N/O	6223990	571863385	/nfs/dbraw/zinc/86/33/85/571863385.db2.gz	BTZDPIRPRCEZBU-UHFFFAOYSA-N	0	0	153.185	0.314	10	30		ACEERN
COC(=O)/C=C1\C(=O)CCC[C@H]1O	38916448	571863448	/nfs/dbraw/zinc/86/34/48/571863448.db2.gz	DTTYDFRNFAUCJN-KXTMECRCSA-N	0	0	184.191	0.200	10	30		ACEERN
CN(C)Cc1noc([C@H]2C[C@@H]2C#N)n1	234253541	571863534	/nfs/dbraw/zinc/86/35/34/571863534.db2.gz	KFXBBQANLDBESK-RQJHMYQMSA-N	0	0	192.222	0.758	10	30		ACEERN
Cc1[nH]nc(C(=O)NCCC#N)c1C	259660852	571863595	/nfs/dbraw/zinc/86/35/95/571863595.db2.gz	NLEILXICCBRFQF-UHFFFAOYSA-N	0	0	192.222	0.670	10	30		ACEERN
C=C1C[C@H](CO)[C@H]1CO	139018012	571863653	/nfs/dbraw/zinc/86/36/53/571863653.db2.gz	LJAFABJIQSBYBM-RQJHMYQMSA-N	0	0	128.171	0.163	10	30		ACEERN
C=C[C@H](C(=O)OC)n1ccnc1C#N	301044760	571863746	/nfs/dbraw/zinc/86/37/46/571863746.db2.gz	MWAYYJZNPBFNSY-SSDOTTSWSA-N	0	0	191.190	0.655	10	30		ACEERN
OCC/N=C\c1ccco1	111484342	571863829	/nfs/dbraw/zinc/86/38/29/571863829.db2.gz	UBIWQKPPTYOJSH-VURMDHGXSA-N	0	0	139.154	0.691	10	30		ACEERN
CN(C)Cc1noc([C@H]2C[C@H]2C#N)n1	234253569	571863834	/nfs/dbraw/zinc/86/38/34/571863834.db2.gz	KFXBBQANLDBESK-BQBZGAKWSA-N	0	0	192.222	0.758	10	30		ACEERN
C/C=C/[C@@H]1CO1	38888451	571863928	/nfs/dbraw/zinc/86/39/28/571863928.db2.gz	KOHBFAGTEWFCBI-WVSAJJKCSA-N	0	0	84.118	0.961	10	30		ACEERN
COC(=O)CC(C)=O	111423091	571863950	/nfs/dbraw/zinc/86/39/50/571863950.db2.gz	IJRQPYDFQBLIDC-HYXAFXHYSA-N	0	0	116.116	0.621	10	30		ACEERN
C#CCSCC[NH2+][C@@H](C=C)C(=O)[O-]	301045544	571864060	/nfs/dbraw/zinc/86/40/60/571864060.db2.gz	NTHIVMCOBNPSSL-QMMMGPOBSA-N	0	0	199.275	0.582	10	30		ACEERN
O=C1CC[C@@H](O)C(=O)C1	139008343	571864076	/nfs/dbraw/zinc/86/40/76/571864076.db2.gz	MLFCBHMTPDUJMU-RXMQYKEDSA-N	0	0	128.127	0.152	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)C1CC1	301044342	571864046	/nfs/dbraw/zinc/86/40/46/571864046.db2.gz	MJHSJLGSFKLOFO-QMMMGPOBSA-N	0	0	169.224	0.808	10	30		ACEERN
C[C@@H](CC=O)C(F)([N+](=O)[O-])[N+](=O)[O-]	687806489	571864123	/nfs/dbraw/zinc/86/41/23/571864123.db2.gz	JLNVQINBMONEMA-BYPYZUCNSA-N	0	0	194.118	0.388	10	30		ACEERN
CC(=O)c1n[nH]nc1N=[N+]=[N-]	38948876	571864217	/nfs/dbraw/zinc/86/42/17/571864217.db2.gz	GHSAUTAKACKWGO-UHFFFAOYSA-N	0	0	152.117	0.949	10	30		ACEERN
CC(C)C=C1NC(=O)C=C1O	138974164	571864651	/nfs/dbraw/zinc/86/46/51/571864651.db2.gz	GGXRCRWYEMCPDS-UTCJRWHESA-N	0	0	153.181	0.615	10	30		ACEERN
O=C1C[C@@H](O/N=C/c2ccccc2)N1	38950486	571864677	/nfs/dbraw/zinc/86/46/77/571864677.db2.gz	GGQZGWYQEZBGCT-UEUZTHOGSA-N	0	0	190.202	0.883	10	30		ACEERN
C[C@H]1[C@H](O)C(C#N)=[N+]([O-])C1(C)C	687806240	571864803	/nfs/dbraw/zinc/86/48/03/571864803.db2.gz	SLUWWQMGQHXPCL-FSPLSTOPSA-N	0	0	168.196	0.250	10	30		ACEERN
C=CCSC(CO)CO	138984944	571864813	/nfs/dbraw/zinc/86/48/13/571864813.db2.gz	JUTORQZLNDSTNB-UHFFFAOYSA-N	0	0	148.227	0.259	10	30		ACEERN
C=C[C@@H](NC1CCC1)C(=O)OC	301045311	571864819	/nfs/dbraw/zinc/86/48/19/571864819.db2.gz	NKXFUHMBQSRSFK-MRVPVSSYSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCOc1ncncc1CO	300740800	571870177	/nfs/dbraw/zinc/87/01/77/571870177.db2.gz	ANKWEMKUMFWMED-UHFFFAOYSA-N	0	0	166.180	0.534	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](CC)CCO)C(=O)[O-]	301045346	571864947	/nfs/dbraw/zinc/86/49/47/571864947.db2.gz	NNCOJZORQVXBQG-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](CC)CCO)C(=O)[O-]	301045343	571864964	/nfs/dbraw/zinc/86/49/64/571864964.db2.gz	NNCOJZORQVXBQG-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
COC1=C(OC)[C@H](O)SC1=O	38973412	571865000	/nfs/dbraw/zinc/86/50/00/571865000.db2.gz	SSOLCXNIFSMLLH-RXMQYKEDSA-N	0	0	176.193	0.083	10	30		ACEERN
C=C1C[C@@H](CO)[C@H]1CO	139018121	571865022	/nfs/dbraw/zinc/86/50/22/571865022.db2.gz	LJAFABJIQSBYBM-BQBZGAKWSA-N	0	0	128.171	0.163	10	30		ACEERN
C[C@H]1[C@@H](O)C(C#N)=[N+]([O-])C1(C)C	687806238	571865023	/nfs/dbraw/zinc/86/50/23/571865023.db2.gz	SLUWWQMGQHXPCL-CAHLUQPWSA-N	0	0	168.196	0.250	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](C)CCOC)C(=O)[O-]	301045141	571865033	/nfs/dbraw/zinc/86/50/33/571865033.db2.gz	NHZDMWCTMLVIJH-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
CC(=O)C1C(=O)C=CS1(=O)=O	38949687	571865041	/nfs/dbraw/zinc/86/50/41/571865041.db2.gz	RUCJMNRZVDHNQA-UHFFFAOYSA-N	0	0	174.177	0.287	10	30		ACEERN
C[C@@H](C=O)[C@H]1COC(C)(C)O1	138986403	571865088	/nfs/dbraw/zinc/86/50/88/571865088.db2.gz	AFUYMKKKNZKJOL-NKWVEPMBSA-N	0	0	158.197	0.973	10	30		ACEERN
COCCOCCCN(C)CC#N	234662868	571865254	/nfs/dbraw/zinc/86/52/54/571865254.db2.gz	CVAPQBFQVOLCJJ-UHFFFAOYSA-N	0	0	186.255	0.495	10	30		ACEERN
O=C1C=CN[C@@H](CCCO)C1	38973024	571865334	/nfs/dbraw/zinc/86/53/34/571865334.db2.gz	VXKHHWWSXXZZIC-ZETCQYMHSA-N	0	0	155.197	0.204	10	30		ACEERN
C=CC[C@@H](O)[C@H](O)CC=C	139015609	571865395	/nfs/dbraw/zinc/86/53/95/571865395.db2.gz	WNGQPXSRMCTUJF-HTQZYQBOSA-N	0	0	142.198	0.860	10	30	in-vitro	ACEERN
COC(=O)C1=COC=CC[C@H]1C=O	38950068	571865443	/nfs/dbraw/zinc/86/54/43/571865443.db2.gz	KAFUGVRQBZMAII-ZETCQYMHSA-N	0	0	182.175	0.792	10	30		ACEERN
C[C@H](O)/C=C/C#CC#CCCCO	138962703	571865500	/nfs/dbraw/zinc/86/55/00/571865500.db2.gz	KAQGFRAFXYIEGQ-DJYGCBNOSA-N	0	0	178.231	0.703	10	30		ACEERN
C[C@@H](O)/C=C/C#CC#CCCCO	138962812	571865540	/nfs/dbraw/zinc/86/55/40/571865540.db2.gz	KAQGFRAFXYIEGQ-MXMFLMJRSA-N	0	0	178.231	0.703	10	30		ACEERN
C=C[C@@H]1CC(=O)C=C[C@H]1O	38972877	571865578	/nfs/dbraw/zinc/86/55/78/571865578.db2.gz	ADMWCXTVMLKIGR-HTRCEHHLSA-N	0	0	138.166	0.679	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCOC[C@@H]1C)C(=O)[O-]	301046443	571870202	/nfs/dbraw/zinc/87/02/02/571870202.db2.gz	OUAKQUKQNRVCMG-XHNCKOQMSA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](CC)CCO)C(=O)[O-]	301045344	571865648	/nfs/dbraw/zinc/86/56/48/571865648.db2.gz	NNCOJZORQVXBQG-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
C[C@@H]1CCC[C@]2(O[C@@H](O)C=CC2=O)O1	139093599	571870626	/nfs/dbraw/zinc/87/06/26/571870626.db2.gz	VQPCEYJOGDXUFW-SZEHBUNVSA-N	0	0	198.218	0.746	10	30		ACEERN
NC(=O)/C=C/C(=O)c1ccccc1	38949747	571865840	/nfs/dbraw/zinc/86/58/40/571865840.db2.gz	ABXNLQQJLNELTM-VOTSOKGWSA-N	0	0	175.187	0.911	10	30		ACEERN
O=CC[C@@H]1CCOC(=O)C1	38972911	571865951	/nfs/dbraw/zinc/86/59/51/571865951.db2.gz	SMYFPKUCCDINMI-ZCFIWIBFSA-N	0	0	142.154	0.529	10	30		ACEERN
C=C[C@H]([NH2+][C@H](CC)CCO)C(=O)[O-]	301045345	571865953	/nfs/dbraw/zinc/86/59/53/571865953.db2.gz	NNCOJZORQVXBQG-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
COC1=C(OC)[C@@H](O)SC1=O	38973411	571866084	/nfs/dbraw/zinc/86/60/84/571866084.db2.gz	SSOLCXNIFSMLLH-YFKPBYRVSA-N	0	0	176.193	0.083	10	30		ACEERN
C=C[C@@H]([NH2+]CCOCC1CC1)C(=O)[O-]	301046958	571873124	/nfs/dbraw/zinc/87/31/24/571873124.db2.gz	PCUYEEGQOLIJSS-SECBINFHSA-N	0	0	199.250	0.642	10	30		ACEERN
C=CC[C@@H]1NCCCOC1=O	139027181	571866115	/nfs/dbraw/zinc/86/61/15/571866115.db2.gz	DJODNBPHRUTQFG-ZETCQYMHSA-N	0	0	155.197	0.468	10	30		ACEERN
C[C@@H]1[C@@H](O)C(C#N)=[N+]([O-])C1(C)C	687806241	571866127	/nfs/dbraw/zinc/86/61/27/571866127.db2.gz	SLUWWQMGQHXPCL-IYSWYEEDSA-N	0	0	168.196	0.250	10	30		ACEERN
C=C[C@H](NC1CCC1)C(=O)OC	301045312	571866191	/nfs/dbraw/zinc/86/61/91/571866191.db2.gz	NKXFUHMBQSRSFK-QMMMGPOBSA-N	0	0	169.224	0.856	10	30		ACEERN
COC(=O)C1=COC=CC[C@@H]1C=O	38950066	571866277	/nfs/dbraw/zinc/86/62/77/571866277.db2.gz	KAFUGVRQBZMAII-SSDOTTSWSA-N	0	0	182.175	0.792	10	30		ACEERN
C=CC[NH2+]C1(C(=O)[O-])CC(OC)C1	234660106	571866325	/nfs/dbraw/zinc/86/63/25/571866325.db2.gz	YCCJMFRAVSTHKA-UHFFFAOYSA-N	0	0	185.223	0.394	10	30		ACEERN
C=C[C@H]([NH2+]C1CCN(C)CC1)C(=O)[O-]	301045293	571866402	/nfs/dbraw/zinc/86/64/02/571866402.db2.gz	NJWMDWXNSNTYIS-VIFPVBQESA-N	0	0	198.266	0.309	10	30		ACEERN
NC(=O)N/C=C1/CCCSC1=O	38973675	571866534	/nfs/dbraw/zinc/86/65/34/571866534.db2.gz	GZYGJUFVUDNPSY-PLNGDYQASA-N	0	0	186.236	0.592	10	30		ACEERN
C=CCNC1(C#N)CC(OC)C1	234660014	571866541	/nfs/dbraw/zinc/86/65/41/571866541.db2.gz	MSZLKKSYJKKXCX-UHFFFAOYSA-N	0	0	166.224	0.833	10	30		ACEERN
C=C[C@@H]([NH2+]C1CCN(C)CC1)C(=O)[O-]	301045292	571866603	/nfs/dbraw/zinc/86/66/03/571866603.db2.gz	NJWMDWXNSNTYIS-SECBINFHSA-N	0	0	198.266	0.309	10	30		ACEERN
C[C@@H]1[C@H](O)C(C#N)=[N+]([O-])C1(C)C	687806242	571866555	/nfs/dbraw/zinc/86/65/55/571866555.db2.gz	SLUWWQMGQHXPCL-VDTYLAMSSA-N	0	0	168.196	0.250	10	30		ACEERN
C=C(C)C(=O)[C@@H](C)C(=O)OC	139028211	571866708	/nfs/dbraw/zinc/86/67/08/571866708.db2.gz	RPWFPYVZGNSRBS-ZCFIWIBFSA-N	0	0	156.181	0.941	10	30		ACEERN
C=CCN1C(=O)C(C)=C[C@@H]1O	139023155	571866712	/nfs/dbraw/zinc/86/67/12/571866712.db2.gz	VGLQPPMNCCOMHQ-ZETCQYMHSA-N	0	0	153.181	0.279	10	30		ACEERN
C[C@@H]1O[C@@H]1C(=O)NC1CC1	21084789	571866774	/nfs/dbraw/zinc/86/67/74/571866774.db2.gz	SMOCJIZYYQCSHE-NJGYIYPDSA-N	0	0	141.170	0.052	10	30		ACEERN
CC(=O)C1=C(C)CCS1(=O)=O	196134246	571866849	/nfs/dbraw/zinc/86/68/49/571866849.db2.gz	QAZGUUIORLTSDB-UHFFFAOYSA-N	0	0	174.221	0.668	10	30		ACEERN
C=C(C)C[C@]1(C=O)CO1	139072749	571866877	/nfs/dbraw/zinc/86/68/77/571866877.db2.gz	OIYGIMASSNNMSJ-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
CC[C@H](O)C#CC#C/C=C/C(=O)OC	6411612	571866966	/nfs/dbraw/zinc/86/69/66/571866966.db2.gz	KQTZHPPDJBRICX-PCYYEKQGSA-N	0	0	192.214	0.493	10	30		ACEERN
C=CCNC1(C(=O)OC)CC(OC)C1	234660060	571867097	/nfs/dbraw/zinc/86/70/97/571867097.db2.gz	ZVOIHXXUSZBQFA-UHFFFAOYSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@H](NC1(C)CC1)C(=O)OC	301045740	571867136	/nfs/dbraw/zinc/86/71/36/571867136.db2.gz	NZZCKACBDVWTGU-ZETCQYMHSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CC[C@H]1NCCCOC1=O	139027090	571867138	/nfs/dbraw/zinc/86/71/38/571867138.db2.gz	DJODNBPHRUTQFG-SSDOTTSWSA-N	0	0	155.197	0.468	10	30		ACEERN
[NH3+][C@H](CCCC[C@@H]1CO1)C(=O)[O-]	40162395	571867156	/nfs/dbraw/zinc/86/71/56/571867156.db2.gz	VESDHWISIJZIDY-RNFRBKRXSA-N	0	0	173.212	0.358	10	30		ACEERN
C=C[C@H](O)CCC#N	38995448	571867291	/nfs/dbraw/zinc/86/72/91/571867291.db2.gz	ZIHFNGFYWKYAIX-LURJTMIESA-N	0	0	111.144	0.837	10	30		ACEERN
C[C@@H](O)[C@H](C)CC#N	39017077	571867345	/nfs/dbraw/zinc/86/73/45/571867345.db2.gz	OTQDJSBYFULGDH-PHDIDXHHSA-N	0	0	113.160	0.917	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCCC[C@H]1CO	301045730	571867367	/nfs/dbraw/zinc/86/73/67/571867367.db2.gz	NZHMSDXRJKTCSY-DTWKUNHWSA-N	0	0	199.250	0.472	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1CO	301045729	571867411	/nfs/dbraw/zinc/86/74/11/571867411.db2.gz	NZHMSDXRJKTCSY-BDAKNGLRSA-N	0	0	199.250	0.472	10	30		ACEERN
C[C@H](O)[C@@H](C)CC#N	38995453	571867535	/nfs/dbraw/zinc/86/75/35/571867535.db2.gz	OTQDJSBYFULGDH-WDSKDSINSA-N	0	0	113.160	0.917	10	30		ACEERN
C=C(C[NH2+]C[C@H](C)COC)C(=O)[O-]	234667552	571867618	/nfs/dbraw/zinc/86/76/18/571867618.db2.gz	JNKXMXMILIUBDP-ZETCQYMHSA-N	0	0	187.239	0.499	10	30		ACEERN
C[C@@H](CC#N)[C@@H](C)O	39017076	571867677	/nfs/dbraw/zinc/86/76/77/571867677.db2.gz	OTQDJSBYFULGDH-NTSWFWBYSA-N	0	0	113.160	0.917	10	30		ACEERN
C[C@](C#N)(NCCCO)C(F)(F)F	235392076	571867793	/nfs/dbraw/zinc/86/77/93/571867793.db2.gz	FFTGROBTVQOUPC-ZCFIWIBFSA-N	0	0	196.172	0.803	10	30		ACEERN
C=C[C@@H](O)CCC#N	38995449	571867868	/nfs/dbraw/zinc/86/78/68/571867868.db2.gz	ZIHFNGFYWKYAIX-ZCFIWIBFSA-N	0	0	111.144	0.837	10	30		ACEERN
Cc1coc(N(N)CCC#N)n1	29417136	571867872	/nfs/dbraw/zinc/86/78/72/571867872.db2.gz	QFOVCQLZHATYAD-UHFFFAOYSA-N	0	0	166.184	0.577	10	30		ACEERN
CC(C)(SCC#N)[C@H]([NH3+])C(=O)[O-]	232024877	571867897	/nfs/dbraw/zinc/86/78/97/571867897.db2.gz	CGSVSFLHLBDUIM-RXMQYKEDSA-N	0	0	188.252	0.434	10	30		ACEERN
CCCNC(=O)/C(C)=N\O	6430228	571867923	/nfs/dbraw/zinc/86/79/23/571867923.db2.gz	OKRSQQUZUWNZRP-YVMONPNESA-N	0	0	144.174	0.363	10	30		ACEERN
C#CCO[C@@H]1C=CC(=O)CO1	39038195	571872142	/nfs/dbraw/zinc/87/21/42/571872142.db2.gz	AAIDAXITHFOHKP-QMMMGPOBSA-N	0	0	152.149	0.118	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)COCC)C(=O)[O-]	301045491	571867986	/nfs/dbraw/zinc/86/79/86/571867986.db2.gz	NPOBFZNCPUXPCZ-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
C#CCCC(=O)NOCCOC	234660482	571867994	/nfs/dbraw/zinc/86/79/94/571867994.db2.gz	LVAZXTBQZSVPIA-UHFFFAOYSA-N	0	0	171.196	0.094	10	30		ACEERN
COCCc1noc([C@H]2C[C@H]2C#N)n1	234665740	571867998	/nfs/dbraw/zinc/86/79/98/571867998.db2.gz	FKQYKXPPZYGFCG-BQBZGAKWSA-N	0	0	193.206	0.886	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCCC[C@@H]1CO	301045732	571868082	/nfs/dbraw/zinc/86/80/82/571868082.db2.gz	NZHMSDXRJKTCSY-RKDXNWHRSA-N	0	0	199.250	0.472	10	30		ACEERN
C#CCn1cnc(C(=O)OCC)c1	300737967	571868211	/nfs/dbraw/zinc/86/82/11/571868211.db2.gz	AKWHBOGXSAGANO-UHFFFAOYSA-N	0	0	178.191	0.693	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](N(C)C)C1	301045506	571868235	/nfs/dbraw/zinc/86/82/35/571868235.db2.gz	NQGZGAHJWUQKFE-BDAKNGLRSA-N	0	0	198.266	0.262	10	30		ACEERN
C=C[C@@H](NC1(C)CC1)C(=O)OC	301045739	571868313	/nfs/dbraw/zinc/86/83/13/571868313.db2.gz	NZZCKACBDVWTGU-SSDOTTSWSA-N	0	0	169.224	0.856	10	30		ACEERN
COCC[C@H](C)NC(=O)CCS	234668111	571868325	/nfs/dbraw/zinc/86/83/25/571868325.db2.gz	OWZJFXDJZFVRCA-ZETCQYMHSA-N	0	0	191.296	0.848	10	30		ACEERN
C[C@H](O)[C@H](C)CC#N	39017078	571868342	/nfs/dbraw/zinc/86/83/42/571868342.db2.gz	OTQDJSBYFULGDH-RITPCOANSA-N	0	0	113.160	0.917	10	30		ACEERN
C=CC[C@]1(C)O[C@H]1CO	139073139	571868344	/nfs/dbraw/zinc/86/83/44/571868344.db2.gz	VXEBRYZFGAFRPA-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O	139048470	571868359	/nfs/dbraw/zinc/86/83/59/571868359.db2.gz	SOJYXOMCQZDJJV-RRKCRQDMSA-N	0	0	172.180	0.369	10	30		ACEERN
O=C1C=C(c2ccco2)OC1=O	39038374	571872145	/nfs/dbraw/zinc/87/21/45/571872145.db2.gz	DHGZFZZMGHVPEX-UHFFFAOYSA-N	0	0	164.116	0.746	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](C)COCC)C(=O)[O-]	301045489	571868366	/nfs/dbraw/zinc/86/83/66/571868366.db2.gz	NPOBFZNCPUXPCZ-JGVFFNPUSA-N	0	0	187.239	0.640	10	30		ACEERN
C[C@@H]1OC(=O)N(C)[C@H]1C=O	38995571	571868432	/nfs/dbraw/zinc/86/84/32/571868432.db2.gz	LMOANKFRWYSKCH-WHFBIAKZSA-N	0	0	143.142	0.024	10	30		ACEERN
COCCc1noc([C@@H]2C[C@H]2C#N)n1	234664875	571868440	/nfs/dbraw/zinc/86/84/40/571868440.db2.gz	FKQYKXPPZYGFCG-NKWVEPMBSA-N	0	0	193.206	0.886	10	30		ACEERN
C/C(=N\O)[C@@H](C)CO	139045430	571868443	/nfs/dbraw/zinc/86/84/43/571868443.db2.gz	SCOWMFLABHFAEX-RTNQAQHFSA-N	0	0	117.148	0.465	10	30		ACEERN
CCOC(=O)n1cnc(CC=O)c1	38996161	571868476	/nfs/dbraw/zinc/86/84/76/571868476.db2.gz	QBSKKRMMJPNRDH-UHFFFAOYSA-N	0	0	182.179	0.629	10	30		ACEERN
CN=C(NC#N)NC1CCCCC1	38996132	571868482	/nfs/dbraw/zinc/86/84/82/571868482.db2.gz	OMPPBRXIVCRIMP-UHFFFAOYSA-N	0	0	180.255	0.965	10	30		ACEERN
C=CCN1C(=O)C(C)=C[C@H]1O	139023263	571868517	/nfs/dbraw/zinc/86/85/17/571868517.db2.gz	VGLQPPMNCCOMHQ-SSDOTTSWSA-N	0	0	153.181	0.279	10	30		ACEERN
C/C(=N\O)[C@H](C)CO	139045527	571868629	/nfs/dbraw/zinc/86/86/29/571868629.db2.gz	SCOWMFLABHFAEX-QAWSSWINSA-N	0	0	117.148	0.465	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](C)COCC)C(=O)[O-]	301045488	571868640	/nfs/dbraw/zinc/86/86/40/571868640.db2.gz	NPOBFZNCPUXPCZ-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
COCCc1noc([C@@H]2C[C@@H]2C#N)n1	234664830	571868683	/nfs/dbraw/zinc/86/86/83/571868683.db2.gz	FKQYKXPPZYGFCG-RNFRBKRXSA-N	0	0	193.206	0.886	10	30		ACEERN
O=CC#CCCCC#CCO	139020326	571868717	/nfs/dbraw/zinc/86/87/17/571868717.db2.gz	BEBBJISLDRAOPX-UHFFFAOYSA-N	0	0	150.177	0.355	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCCC[C@H]1CO	301045731	571868760	/nfs/dbraw/zinc/86/87/60/571868760.db2.gz	NZHMSDXRJKTCSY-IUCAKERBSA-N	0	0	199.250	0.472	10	30		ACEERN
COCCc1noc([C@H]2C[C@@H]2C#N)n1	234665708	571868763	/nfs/dbraw/zinc/86/87/63/571868763.db2.gz	FKQYKXPPZYGFCG-RQJHMYQMSA-N	0	0	193.206	0.886	10	30		ACEERN
C=C(CO)[C@H]1CC(=O)[C@]2(C)O[C@@H]2C1	139065296	571872159	/nfs/dbraw/zinc/87/21/59/571872159.db2.gz	SQUCHMBGKPYMTQ-SFGNSQDASA-N	0	0	182.219	0.672	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)COCC)C(=O)[O-]	301045490	571868972	/nfs/dbraw/zinc/86/89/72/571868972.db2.gz	NPOBFZNCPUXPCZ-SFYZADRCSA-N	0	0	187.239	0.640	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)C1	301045508	571868989	/nfs/dbraw/zinc/86/89/89/571868989.db2.gz	NQGZGAHJWUQKFE-IUCAKERBSA-N	0	0	198.266	0.262	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](N(C)C)C1	301045507	571869073	/nfs/dbraw/zinc/86/90/73/571869073.db2.gz	NQGZGAHJWUQKFE-DTWKUNHWSA-N	0	0	198.266	0.262	10	30		ACEERN
CC(=O)/C=C/N1CCOC1=O	38995673	571869086	/nfs/dbraw/zinc/86/90/86/571869086.db2.gz	HNXPKCLNYRHZLU-NSCUHMNNSA-N	0	0	155.153	0.541	10	30		ACEERN
C=C[C@H]([NH2+]CCCSC)C(=O)[O-]	301045479	571869092	/nfs/dbraw/zinc/86/90/92/571869092.db2.gz	NOVDYLFODHJIID-ZETCQYMHSA-N	0	0	189.280	0.968	10	30		ACEERN
CCCS(=O)(=O)CCC=O	39017417	571869154	/nfs/dbraw/zinc/86/91/54/571869154.db2.gz	NAFRKFYHSKWWPD-UHFFFAOYSA-N	0	0	164.226	0.400	10	30		ACEERN
C=C(/C=N/CCO)OCC	196124755	571872170	/nfs/dbraw/zinc/87/21/70/571872170.db2.gz	DFHIMDOHECFCLK-SOFGYWHQSA-N	0	0	143.186	0.600	10	30		ACEERN
COc1nc(C)cc(CC#N)n1	39017411	571869309	/nfs/dbraw/zinc/86/93/09/571869309.db2.gz	OTZCBPDNXLJEPT-UHFFFAOYSA-N	0	0	163.180	0.860	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](N(C)C)C1	301045509	571869363	/nfs/dbraw/zinc/86/93/63/571869363.db2.gz	NQGZGAHJWUQKFE-RKDXNWHRSA-N	0	0	198.266	0.262	10	30		ACEERN
CN1CCC[C@H]1C(=O)CC#N	38995637	571869502	/nfs/dbraw/zinc/86/95/02/571869502.db2.gz	KUGMUVOXYSNYCA-ZETCQYMHSA-N	0	0	152.197	0.563	10	30		ACEERN
CNC1=C(NC)C(Cl)(Cl)C1=O	196128298	571871254	/nfs/dbraw/zinc/87/12/54/571871254.db2.gz	MSKWLSFGYBYQFW-UHFFFAOYSA-N	0	0	195.049	0.393	10	30		ACEERN
C[C@H]1CCC(=NN)CO1	401409995	571869626	/nfs/dbraw/zinc/86/96/26/571869626.db2.gz	RWDAMCDDDRGIOU-YFKPBYRVSA-N	0	0	128.175	0.500	10	30		ACEERN
CC#C[C@@H]1C[C@@H]1C=O	196136958	571869754	/nfs/dbraw/zinc/86/97/54/571869754.db2.gz	NZFAZJSCTZFQFV-RNFRBKRXSA-N	0	0	108.140	0.845	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCOC[C@H]1C)C(=O)[O-]	301046441	571869955	/nfs/dbraw/zinc/86/99/55/571869955.db2.gz	OUAKQUKQNRVCMG-HRDYMLBCSA-N	0	0	199.250	0.640	10	30		ACEERN
CC[C@@H]1O[C@]1(C#N)CN	196129409	571869972	/nfs/dbraw/zinc/86/99/72/571869972.db2.gz	QBEMGEVZMNTFCY-WDSKDSINSA-N	0	0	126.159	0.016	10	30		ACEERN
C=C1C(=O)CC(=O)C1OCC	39038230	571870073	/nfs/dbraw/zinc/87/00/73/571870073.db2.gz	CXBOFUJLODBACI-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
CN[C@H](C#N)[C@H](C)OC[C@@H]1CCOC1	711036265	571870020	/nfs/dbraw/zinc/87/00/20/571870020.db2.gz	BNLPRIHRRZWUBQ-IVZWLZJFSA-N	0	0	198.266	0.540	10	30		ACEERN
O=CC[C@@H]1COC(=O)C1	39038069	571870048	/nfs/dbraw/zinc/87/00/48/571870048.db2.gz	SWQRAFCBYIKWDS-YFKPBYRVSA-N	0	0	128.127	0.139	10	30		ACEERN
N#CC12CC(C[C@@H]1O)C2	196120526	571870121	/nfs/dbraw/zinc/87/01/21/571870121.db2.gz	QKJZQKCOPOMUAN-HUDPQJTASA-N	0	0	123.155	0.671	10	30		ACEERN
C#C[C@H]1C[C@@H]1C=O	196136894	571870229	/nfs/dbraw/zinc/87/02/29/571870229.db2.gz	LDOHIQPRRFXVSI-NTSWFWBYSA-N	0	0	94.113	0.455	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)[C@H]1CCCO1)C(=O)[O-]	301046243	571870296	/nfs/dbraw/zinc/87/02/96/571870296.db2.gz	OOFIYAHTPRQIPY-HRDYMLBCSA-N	0	0	199.250	0.783	10	30		ACEERN
CC#C[C@@H]1C[C@H]1C=O	196136969	571872200	/nfs/dbraw/zinc/87/22/00/571872200.db2.gz	NZFAZJSCTZFQFV-RQJHMYQMSA-N	0	0	108.140	0.845	10	30		ACEERN
CC#C[C@H]1C[C@@H]1C=O	196136964	571872202	/nfs/dbraw/zinc/87/22/02/571872202.db2.gz	NZFAZJSCTZFQFV-NKWVEPMBSA-N	0	0	108.140	0.845	10	30		ACEERN
C#C[C@H]1C[C@H]1C=O	196136904	571870466	/nfs/dbraw/zinc/87/04/66/571870466.db2.gz	LDOHIQPRRFXVSI-WDSKDSINSA-N	0	0	94.113	0.455	10	30		ACEERN
O=C(CSCCS)NC1CC1	300742443	571870545	/nfs/dbraw/zinc/87/05/45/571870545.db2.gz	BIFAEQJLBFBIRD-UHFFFAOYSA-N	0	0	191.321	0.928	10	30		ACEERN
C#CCO[C@H]1C=CC(=O)CO1	39038196	571870627	/nfs/dbraw/zinc/87/06/27/571870627.db2.gz	AAIDAXITHFOHKP-MRVPVSSYSA-N	0	0	152.149	0.118	10	30		ACEERN
C=C(C[NH2+]C[C@]1(C)CCCO1)C(=O)[O-]	235393835	571870668	/nfs/dbraw/zinc/87/06/68/571870668.db2.gz	KHIYYQNMIVVKJF-JTQLQIEISA-N	0	0	199.250	0.786	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCOC[C@H]1C)C(=O)[O-]	301046442	571870677	/nfs/dbraw/zinc/87/06/77/571870677.db2.gz	OUAKQUKQNRVCMG-VGMNWLOBSA-N	0	0	199.250	0.640	10	30		ACEERN
C[C@@H]1CCC[C@@]2(O[C@@H](O)C=CC2=O)O1	139093382	571870731	/nfs/dbraw/zinc/87/07/31/571870731.db2.gz	VQPCEYJOGDXUFW-QNSHHTMESA-N	0	0	198.218	0.746	10	30		ACEERN
C=C[C@H]1COC(C)(C)OC[C@@H]1O	39017587	571870748	/nfs/dbraw/zinc/87/07/48/571870748.db2.gz	KFEKTFOWJLEZCD-YUMQZZPRSA-N	0	0	172.224	0.932	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)OC[C@@H]1CCOC1	711036285	571870779	/nfs/dbraw/zinc/87/07/79/571870779.db2.gz	BNLPRIHRRZWUBQ-OPRDCNLKSA-N	0	0	198.266	0.540	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCOC[C@@H]1C)C(=O)[O-]	301046440	571870837	/nfs/dbraw/zinc/87/08/37/571870837.db2.gz	OUAKQUKQNRVCMG-CIUDSAMLSA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)C(=O)[O-]	301046242	571870850	/nfs/dbraw/zinc/87/08/50/571870850.db2.gz	OOFIYAHTPRQIPY-CIUDSAMLSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](CCOC)C1CC1	301049550	571870863	/nfs/dbraw/zinc/87/08/63/571870863.db2.gz	RPBBOIDWCDMOFM-VIFPVBQESA-N	0	0	199.250	0.736	10	30		ACEERN
CN1CCC(=O)C[C@H]1CS	39033592	571870871	/nfs/dbraw/zinc/87/08/71/571870871.db2.gz	ZCUROPKBMNCSCZ-LURJTMIESA-N	0	0	159.254	0.580	10	30		ACEERN
C#C[C@H](NC(=O)COC)C(C)C	300742441	571870873	/nfs/dbraw/zinc/87/08/73/571870873.db2.gz	BHOYWSWFAWDLDJ-QMMMGPOBSA-N	0	0	169.224	0.407	10	30		ACEERN
CNC(=O)CSC/C=C/CS	300740852	571870898	/nfs/dbraw/zinc/87/08/98/571870898.db2.gz	AOSWUVZDZHGGAZ-NSCUHMNNSA-N	0	0	191.321	0.952	10	30		ACEERN
CO[C@H]1C[C@@H](C)[C@@H](OC)O[C@@H]1C=O	39017958	571870930	/nfs/dbraw/zinc/87/09/30/571870930.db2.gz	DIFNZCABFQPISA-XAVMHZPKSA-N	0	0	188.223	0.598	10	30		ACEERN
CC[C@H]1O[C@]1(C#N)CN	196129399	571870936	/nfs/dbraw/zinc/87/09/36/571870936.db2.gz	QBEMGEVZMNTFCY-RITPCOANSA-N	0	0	126.159	0.016	10	30		ACEERN
C#C[C@@H]1C[C@@H]1C=O	196136886	571871041	/nfs/dbraw/zinc/87/10/41/571871041.db2.gz	LDOHIQPRRFXVSI-PHDIDXHHSA-N	0	0	94.113	0.455	10	30		ACEERN
CNC1=C(C)C(=O)C(C)=CC1=O	196135177	571871072	/nfs/dbraw/zinc/87/10/72/571871072.db2.gz	HCFATUVPAUPNEV-UHFFFAOYSA-N	0	0	165.192	0.578	10	30		ACEERN
O=C1C=CC(=O)[C@@H]2CC(=O)[C@@H]2C1	39038381	571871176	/nfs/dbraw/zinc/87/11/76/571871176.db2.gz	FZRBJNJYQJYBAR-RNFRBKRXSA-N	0	0	164.160	0.290	10	30		ACEERN
COC(=O)[C@H](CC#N)C(C)=O	196136606	571871198	/nfs/dbraw/zinc/87/11/98/571871198.db2.gz	IJYSRNHIHHUTQS-ZCFIWIBFSA-N	0	0	155.153	0.278	10	30		ACEERN
C=C[C@@H]([NH2+]CC1(CCO)CC1)C(=O)[O-]	301046369	571871389	/nfs/dbraw/zinc/87/13/89/571871389.db2.gz	OPSKCXXFVNOQEL-MRVPVSSYSA-N	0	0	199.250	0.378	10	30		ACEERN
C=C[C@H]([NH2+]CC1(CCO)CC1)C(=O)[O-]	301046370	571871433	/nfs/dbraw/zinc/87/14/33/571871433.db2.gz	OPSKCXXFVNOQEL-QMMMGPOBSA-N	0	0	199.250	0.378	10	30		ACEERN
N#C[C@H]1CCCON1	39038038	571871450	/nfs/dbraw/zinc/87/14/50/571871450.db2.gz	LNSVHGYORXVXCH-RXMQYKEDSA-N	0	0	112.132	0.194	10	30		ACEERN
CN1C=CC=C[C@H]1C=O	6437863	571871451	/nfs/dbraw/zinc/87/14/51/571871451.db2.gz	AXXMRKGQVKEZPU-ZETCQYMHSA-N	0	0	123.155	0.569	10	30		ACEERN
C[C@@H]1C[C@](C)(O)CC(=O)[C@@H]1C#N	39038424	571871656	/nfs/dbraw/zinc/87/16/56/571871656.db2.gz	ACWYVPGLRMKXLG-BHNWBGBOSA-N	0	0	167.208	0.876	10	30		ACEERN
CC(C)[C@H](C=O)CO	139071675	571871667	/nfs/dbraw/zinc/87/16/67/571871667.db2.gz	CRIPYUHMEPGFTM-ZCFIWIBFSA-N	0	0	116.160	0.450	10	30		ACEERN
N#CC12CC(C[C@H]1O)C2	196120516	571871779	/nfs/dbraw/zinc/87/17/79/571871779.db2.gz	QKJZQKCOPOMUAN-YURFNIAASA-N	0	0	123.155	0.671	10	30		ACEERN
CC(C)[C@@H](C=O)CO	139074598	571871794	/nfs/dbraw/zinc/87/17/94/571871794.db2.gz	CRIPYUHMEPGFTM-LURJTMIESA-N	0	0	116.160	0.450	10	30		ACEERN
COCC[C@H](C)NC(=O)[C@H](C)S	234670623	571871802	/nfs/dbraw/zinc/87/18/02/571871802.db2.gz	NOWHWKXULASGDK-BQBZGAKWSA-N	0	0	191.296	0.846	10	30		ACEERN
C[C@](C#N)(NCCO)C(F)(F)F	235393080	571871821	/nfs/dbraw/zinc/87/18/21/571871821.db2.gz	STMRQAGJKXJVOI-RXMQYKEDSA-N	0	0	182.145	0.413	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)OC[C@H]1CCOC1	711036276	571871839	/nfs/dbraw/zinc/87/18/39/571871839.db2.gz	BNLPRIHRRZWUBQ-KXUCPTDWSA-N	0	0	198.266	0.540	10	30		ACEERN
C#C[C@@H]1C[C@H]1C=O	196136898	571871870	/nfs/dbraw/zinc/87/18/70/571871870.db2.gz	LDOHIQPRRFXVSI-RITPCOANSA-N	0	0	94.113	0.455	10	30		ACEERN
COCC[C@H](C)NC(=O)[C@@H](C)S	234669849	571871919	/nfs/dbraw/zinc/87/19/19/571871919.db2.gz	NOWHWKXULASGDK-NKWVEPMBSA-N	0	0	191.296	0.846	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](CCOC)C1CC1	301049549	571872057	/nfs/dbraw/zinc/87/20/57/571872057.db2.gz	RPBBOIDWCDMOFM-SECBINFHSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@@H]1C[C@@](C)(O)CC(=O)[C@@H]1C#N	39038422	571872067	/nfs/dbraw/zinc/87/20/67/571872067.db2.gz	ACWYVPGLRMKXLG-ZXFLCMHBSA-N	0	0	167.208	0.876	10	30		ACEERN
CC#C[C@H]1C[C@H]1C=O	196136975	571872118	/nfs/dbraw/zinc/87/21/18/571872118.db2.gz	NZFAZJSCTZFQFV-BQBZGAKWSA-N	0	0	108.140	0.845	10	30		ACEERN
COC(=O)[C@@H](CC#N)C(C)=O	196136614	571872333	/nfs/dbraw/zinc/87/23/33/571872333.db2.gz	IJYSRNHIHHUTQS-LURJTMIESA-N	0	0	155.153	0.278	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CCO[C@H]1C)C(=O)[O-]	301049146	571872411	/nfs/dbraw/zinc/87/24/11/571872411.db2.gz	RDLIURDLAABARX-CIUDSAMLSA-N	0	0	199.250	0.640	10	30		ACEERN
COC(=O)C1=NO[C@@H](CC#N)C1	39058691	571872465	/nfs/dbraw/zinc/87/24/65/571872465.db2.gz	SFMOUGKBPMTMAW-YFKPBYRVSA-N	0	0	168.152	0.218	10	30		ACEERN
COC(=O)C1=NO[C@H](CC#N)C1	39058690	571872742	/nfs/dbraw/zinc/87/27/42/571872742.db2.gz	SFMOUGKBPMTMAW-RXMQYKEDSA-N	0	0	168.152	0.218	10	30		ACEERN
C=C[C@H]([NH2+]CC1CC1)C(=O)[O-]	301047210	571872528	/nfs/dbraw/zinc/87/25/28/571872528.db2.gz	PHUPPIHPVSLDHP-ZETCQYMHSA-N	0	0	155.197	0.625	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@@H](C=C)C(=O)[O-]	301047498	571872546	/nfs/dbraw/zinc/87/25/46/571872546.db2.gz	PQGQEKLEKGIIFV-YUMQZZPRSA-N	0	0	167.208	0.627	10	30		ACEERN
Cc1cc(=O)[nH]c(N)c1C#N	39051412	571872549	/nfs/dbraw/zinc/87/25/49/571872549.db2.gz	GQWOSWFOAMNCLO-UHFFFAOYSA-N	0	0	149.153	0.137	10	30		ACEERN
C=C1CO[C@H]2[C@@H](C=O)O[C@@H](OC)[C@@H]12	139069140	571872564	/nfs/dbraw/zinc/87/25/64/571872564.db2.gz	CRSXUAYPYPNNAR-RYPBNFRJSA-N	0	0	184.191	0.128	10	30		ACEERN
C=C[C@@H](NC1CCOCC1)C(=O)OC	301048471	571872571	/nfs/dbraw/zinc/87/25/71/571872571.db2.gz	QMZURSGCHHURFC-SECBINFHSA-N	0	0	199.250	0.483	10	30		ACEERN
CN[C@H](C#N)[C@H](C)OC[C@H]1CCOC1	711036279	571872605	/nfs/dbraw/zinc/87/26/05/571872605.db2.gz	BNLPRIHRRZWUBQ-LPEHRKFASA-N	0	0	198.266	0.540	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@H](C=C)C(=O)[O-]	301047493	571872631	/nfs/dbraw/zinc/87/26/31/571872631.db2.gz	PQGQEKLEKGIIFV-HTQZYQBOSA-N	0	0	167.208	0.627	10	30		ACEERN
Cc1cc(/C=N/O)ncn1	39053770	571872641	/nfs/dbraw/zinc/87/26/41/571872641.db2.gz	KZXCEYLTDGSIMU-YCRREMRBSA-N	0	0	137.142	0.593	10	30		ACEERN
Cc1cccnc1/C=N\N	39051957	571872736	/nfs/dbraw/zinc/87/27/36/571872736.db2.gz	GHLKUWLZLWAVKP-YHYXMXQVSA-N	0	0	135.170	0.683	10	30		ACEERN
C=C[C@H](NCC1(O)CCC1)C(=O)OC	301047919	571872826	/nfs/dbraw/zinc/87/28/26/571872826.db2.gz	PWTZZNRZZZSCNO-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@H](NC1CC1)C(=O)OC	301048938	571872830	/nfs/dbraw/zinc/87/28/30/571872830.db2.gz	RBRFQADNJXZVRO-SSDOTTSWSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](C)OC)C(=O)[O-]	301048693	571872835	/nfs/dbraw/zinc/87/28/35/571872835.db2.gz	QSJRZSXEYPQTGW-RQJHMYQMSA-N	0	0	173.212	0.250	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1C[C@@H]1C)C(=O)[O-]	301048901	571872949	/nfs/dbraw/zinc/87/29/49/571872949.db2.gz	QZRUHZVXFBTOTE-RNJXMRFFSA-N	0	0	169.224	0.871	10	30		ACEERN
C=C[C@H](NC1CC1)C(=O)OC	301048939	571872951	/nfs/dbraw/zinc/87/29/51/571872951.db2.gz	RBRFQADNJXZVRO-ZETCQYMHSA-N	0	0	155.197	0.466	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@@H](C=C)C(=O)[O-]	301047497	571872999	/nfs/dbraw/zinc/87/29/99/571872999.db2.gz	PQGQEKLEKGIIFV-SFYZADRCSA-N	0	0	167.208	0.627	10	30		ACEERN
Cc1cncnc1/C=N/O	39053372	571873029	/nfs/dbraw/zinc/87/30/29/571873029.db2.gz	JUOABYWTCZHEMT-YCRREMRBSA-N	0	0	137.142	0.593	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@@H]1CCOC1	301047228	571873040	/nfs/dbraw/zinc/87/30/40/571873040.db2.gz	PIEKABZLRLNFHG-RKDXNWHRSA-N	0	0	199.250	0.435	10	30		ACEERN
COC1CC(C#N)(OCCCO)C1	234674042	571873062	/nfs/dbraw/zinc/87/30/62/571873062.db2.gz	JTZJDOJAFUFLSK-UHFFFAOYSA-N	0	0	185.223	0.457	10	30		ACEERN
Cc1cc(=O)[nH]n1CCC#N	39059321	571873148	/nfs/dbraw/zinc/87/31/48/571873148.db2.gz	KBKATMNICLYLJV-UHFFFAOYSA-N	0	0	151.169	0.399	10	30		ACEERN
COC1CC(C#N)(OCCO)C1	234674135	571873228	/nfs/dbraw/zinc/87/32/28/571873228.db2.gz	KOKARMYRZMGYAR-UHFFFAOYSA-N	0	0	171.196	0.066	10	30		ACEERN
NC(=O)CSCCOCCS	300750511	571873264	/nfs/dbraw/zinc/87/32/64/571873264.db2.gz	GNAYNOUOUQCFSM-UHFFFAOYSA-N	0	0	195.309	0.151	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1C[C@H]1C)C(=O)[O-]	301048900	571873936	/nfs/dbraw/zinc/87/39/36/571873936.db2.gz	QZRUHZVXFBTOTE-PRJMDXOYSA-N	0	0	169.224	0.871	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@@H]1CCOC1	301047220	571873402	/nfs/dbraw/zinc/87/34/02/571873402.db2.gz	PIEKABZLRLNFHG-BDAKNGLRSA-N	0	0	199.250	0.435	10	30		ACEERN
C=C[C@@H](NC1CC(OC)C1)C(=O)OC	301046933	571873483	/nfs/dbraw/zinc/87/34/83/571873483.db2.gz	PBTRXAXCPXEBKX-AMDVSUOASA-N	0	0	199.250	0.481	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CCO[C@@H]1C)C(=O)[O-]	301049147	571873512	/nfs/dbraw/zinc/87/35/12/571873512.db2.gz	RDLIURDLAABARX-HLTSFMKQSA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1C[C@H]1C)C(=O)[O-]	301048898	571873549	/nfs/dbraw/zinc/87/35/49/571873549.db2.gz	QZRUHZVXFBTOTE-CSMHCCOUSA-N	0	0	169.224	0.871	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@H]1CCOC1	301047225	571873571	/nfs/dbraw/zinc/87/35/71/571873571.db2.gz	PIEKABZLRLNFHG-IUCAKERBSA-N	0	0	199.250	0.435	10	30		ACEERN
C=C[C@H](O[C@H](C)COC)C(=O)OC	301048299	571873580	/nfs/dbraw/zinc/87/35/80/571873580.db2.gz	ZCKUBKBANQJMMW-SFYZADRCSA-N	0	0	188.223	0.766	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCC[C@@H]1CO)C(=O)[O-]	301048118	571873599	/nfs/dbraw/zinc/87/35/99/571873599.db2.gz	QDGIFLWQTMLMED-HRDYMLBCSA-N	0	0	199.250	0.376	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](C)OC)C(=O)[O-]	301048692	571873601	/nfs/dbraw/zinc/87/36/01/571873601.db2.gz	QSJRZSXEYPQTGW-RNFRBKRXSA-N	0	0	173.212	0.250	10	30		ACEERN
C=C[C@@H]([NH2+]CCN(C)C1CC1)C(=O)[O-]	301048286	571873608	/nfs/dbraw/zinc/87/36/08/571873608.db2.gz	QJNSNXPFELHNDW-SECBINFHSA-N	0	0	198.266	0.309	10	30		ACEERN
N#Cc1cc(Cn2cc(N)cn2)ccn1	68755216	571873635	/nfs/dbraw/zinc/87/36/35/571873635.db2.gz	HGEPOWWVNRHLJH-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
Cc1cncc([C@H](N)C#N)c1	39051225	571873650	/nfs/dbraw/zinc/87/36/50/571873650.db2.gz	AMKHMABUPOPVFM-MRVPVSSYSA-N	0	0	147.181	0.913	10	30		ACEERN
C=C[C@@H](O[C@H](C)COC)C(=O)OC	301048108	571873666	/nfs/dbraw/zinc/87/36/66/571873666.db2.gz	ZCKUBKBANQJMMW-HTQZYQBOSA-N	0	0	188.223	0.766	10	30		ACEERN
C[N@@H+]1C[C@@H](S)C[C@H]1C(=O)[O-]	39058201	571873680	/nfs/dbraw/zinc/87/36/80/571873680.db2.gz	UQMDKDLGAIHABP-WHFBIAKZSA-N	0	0	161.226	0.074	10	30		ACEERN
Cc1ncccc1[C@H](N)C#N	39051228	571873699	/nfs/dbraw/zinc/87/36/99/571873699.db2.gz	YNHUZZXJMIKUSG-MRVPVSSYSA-N	0	0	147.181	0.913	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@](C)(O)CC)C(=O)[O-]	301048290	571873837	/nfs/dbraw/zinc/87/38/37/571873837.db2.gz	QJNULPVUAIIFEQ-CBAPKCEASA-N	0	0	187.239	0.376	10	30		ACEERN
N#CC(C=O)c1ncccn1	39052259	571873957	/nfs/dbraw/zinc/87/39/57/571873957.db2.gz	BHBVUMJLYQSBSH-ZCFIWIBFSA-N	0	0	147.137	0.283	10	30		ACEERN
C#CCO[C@H](C=C)[C@@H](O)C=C	208834062	571873970	/nfs/dbraw/zinc/87/39/70/571873970.db2.gz	MEVVNFHOJCANFG-DTWKUNHWSA-N	0	0	152.193	0.738	10	30		ACEERN
C=C[C@H]([NH2+]CCOCC1CC1)C(=O)[O-]	301046959	571874030	/nfs/dbraw/zinc/87/40/30/571874030.db2.gz	PCUYEEGQOLIJSS-VIFPVBQESA-N	0	0	199.250	0.642	10	30		ACEERN
C=C[C@H]([NH2+]CCN1CCCC1)C(=O)[O-]	301047925	571874352	/nfs/dbraw/zinc/87/43/52/571874352.db2.gz	PWUZVZAQBCAGTL-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CCO[C@@H]1C)C(=O)[O-]	301049148	571874146	/nfs/dbraw/zinc/87/41/46/571874146.db2.gz	RDLIURDLAABARX-VGMNWLOBSA-N	0	0	199.250	0.640	10	30		ACEERN
CC(=O)C1=C(C)NC(=O)N[C@H]1C	6666348	571874173	/nfs/dbraw/zinc/87/41/73/571874173.db2.gz	YHPINGWPBONOBQ-BYPYZUCNSA-N	0	0	168.196	0.551	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1C[C@@H]1C)C(=O)[O-]	301048899	571874178	/nfs/dbraw/zinc/87/41/78/571874178.db2.gz	QZRUHZVXFBTOTE-FXQIFTODSA-N	0	0	169.224	0.871	10	30		ACEERN
COCC[C@@H](C)NC(=O)[C@@H](C)S	234674271	571874225	/nfs/dbraw/zinc/87/42/25/571874225.db2.gz	NOWHWKXULASGDK-RNFRBKRXSA-N	0	0	191.296	0.846	10	30		ACEERN
O=C[C@@]12C=CC=C[C@@H]1O2	196131535	571874259	/nfs/dbraw/zinc/87/42/59/571874259.db2.gz	GWCJDSTYGLSKOH-BQBZGAKWSA-N	0	0	122.123	0.449	10	30		ACEERN
CC1=C(C#CCO)CCC1=O	39049896	571874274	/nfs/dbraw/zinc/87/42/74/571874274.db2.gz	ROEFDIJQERSZGS-UHFFFAOYSA-N	0	0	150.177	0.662	10	30		ACEERN
C=C[C@H](O[C@@H](C)COC)C(=O)OC	301048300	571874343	/nfs/dbraw/zinc/87/43/43/571874343.db2.gz	ZCKUBKBANQJMMW-YUMQZZPRSA-N	0	0	188.223	0.766	10	30		ACEERN
COCC[C@@H](C)NC(=O)CCS	234672876	571874392	/nfs/dbraw/zinc/87/43/92/571874392.db2.gz	OWZJFXDJZFVRCA-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
C=C[C@@H](NCC1(O)CCC1)C(=O)OC	301047918	571874405	/nfs/dbraw/zinc/87/44/05/571874405.db2.gz	PWTZZNRZZZSCNO-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@](C)(O)CC)C(=O)[O-]	301048289	571874445	/nfs/dbraw/zinc/87/44/45/571874445.db2.gz	QJNULPVUAIIFEQ-APPZFPTMSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCC[C@@H]1CO)C(=O)[O-]	301048119	571874447	/nfs/dbraw/zinc/87/44/47/571874447.db2.gz	QDGIFLWQTMLMED-VGMNWLOBSA-N	0	0	199.250	0.376	10	30		ACEERN
C=C(C)C[C@H](O)COCCOC	234673644	571874454	/nfs/dbraw/zinc/87/44/54/571874454.db2.gz	WWTKNBWRVPUIME-VIFPVBQESA-N	0	0	174.240	0.977	10	30		ACEERN
CC1=C(C#CC=O)CCC1=O	39049706	571874464	/nfs/dbraw/zinc/87/44/64/571874464.db2.gz	RHEUDRVTUMRRBV-UHFFFAOYSA-N	0	0	148.161	0.868	10	30		ACEERN
C=C[C@@H]([NH2+]CCN1CCCC1)C(=O)[O-]	301047924	571874495	/nfs/dbraw/zinc/87/44/95/571874495.db2.gz	PWUZVZAQBCAGTL-SECBINFHSA-N	0	0	198.266	0.311	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CCO[C@H]1C)C(=O)[O-]	301049149	571874519	/nfs/dbraw/zinc/87/45/19/571874519.db2.gz	RDLIURDLAABARX-YIZRAAEISA-N	0	0	199.250	0.640	10	30		ACEERN
Cc1ncccc1[C@@H](N)C#N	39051230	571874544	/nfs/dbraw/zinc/87/45/44/571874544.db2.gz	YNHUZZXJMIKUSG-QMMMGPOBSA-N	0	0	147.181	0.913	10	30		ACEERN
C=C[C@H](NC1CCOCC1)C(=O)OC	301048472	571874580	/nfs/dbraw/zinc/87/45/80/571874580.db2.gz	QMZURSGCHHURFC-VIFPVBQESA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@H](NC1CC(OC)C1)C(=O)OC	301046934	571874657	/nfs/dbraw/zinc/87/46/57/571874657.db2.gz	PBTRXAXCPXEBKX-HACHORDNSA-N	0	0	199.250	0.481	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCC[C@H]1CO)C(=O)[O-]	301048120	571874759	/nfs/dbraw/zinc/87/47/59/571874759.db2.gz	QDGIFLWQTMLMED-XHNCKOQMSA-N	0	0	199.250	0.376	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@H](C=C)C(=O)[O-]	301047495	571874772	/nfs/dbraw/zinc/87/47/72/571874772.db2.gz	PQGQEKLEKGIIFV-JGVFFNPUSA-N	0	0	167.208	0.627	10	30		ACEERN
C=C[C@H](O)[C@@H](C=C)OCC#CCO	208837400	571874801	/nfs/dbraw/zinc/87/48/01/571874801.db2.gz	LKFXGBOMBRRVFV-VHSXEESVSA-N	0	0	182.219	0.100	10	30		ACEERN
C=C[C@@H]([NH2+]CC1CC1)C(=O)[O-]	301047207	571874853	/nfs/dbraw/zinc/87/48/53/571874853.db2.gz	PHUPPIHPVSLDHP-SSDOTTSWSA-N	0	0	155.197	0.625	10	30		ACEERN
C#CC[C@H](O)COCCOC	234673402	571874883	/nfs/dbraw/zinc/87/48/83/571874883.db2.gz	JHCFIKRHPOBIOX-QMMMGPOBSA-N	0	0	158.197	0.034	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@H]1CCOC1	301047222	571874953	/nfs/dbraw/zinc/87/49/53/571874953.db2.gz	PIEKABZLRLNFHG-DTWKUNHWSA-N	0	0	199.250	0.435	10	30		ACEERN
Cc1cc[n+]([O-])c(C#N)c1F	39059401	571875771	/nfs/dbraw/zinc/87/57/71/571875771.db2.gz	DQWHYTJVCFMKTA-UHFFFAOYSA-N	0	0	152.128	0.639	10	30		ACEERN
COC1CC(C#N)(O[C@@H](C)[C@@H](C)O)C1	234674333	571875038	/nfs/dbraw/zinc/87/50/38/571875038.db2.gz	PHPCRMHNQPJOTA-XHHQTKHESA-N	0	0	199.250	0.843	10	30		ACEERN
CC1(C)C[C@]1(C#N)C(N)=O	39063688	571877261	/nfs/dbraw/zinc/87/72/61/571877261.db2.gz	JFFWTAADCYOJNC-ZETCQYMHSA-N	0	0	138.170	0.412	10	30		ACEERN
C[C@@H]1COC(=O)[C@]1(C)C=O	39061142	571875318	/nfs/dbraw/zinc/87/53/18/571875318.db2.gz	IGWQDUDQHHLNNO-IYSWYEEDSA-N	0	0	142.154	0.385	10	30		ACEERN
CC(C)[C@@H]1OC[C@](C)(C=O)O1	39063192	571875350	/nfs/dbraw/zinc/87/53/50/571875350.db2.gz	SLDZJGYIKRDTMX-SFYZADRCSA-N	0	0	158.197	0.973	10	30		ACEERN
CO[C@@H]1C(=O)CC[C@H]1CC#N	39059423	571875370	/nfs/dbraw/zinc/87/53/70/571875370.db2.gz	IURSERASHWCOJY-XPUUQOCRSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@@H]1CC[C@@H](C=O)OC1=O	39061116	571875374	/nfs/dbraw/zinc/87/53/74/571875374.db2.gz	RXJXZQMXEJALNS-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@H]1CC[C@H](C=O)OC1=O	39061114	571875390	/nfs/dbraw/zinc/87/53/90/571875390.db2.gz	RXJXZQMXEJALNS-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@@H]1CC(=O)O[C@H](C=O)C1	39061126	571875777	/nfs/dbraw/zinc/87/57/77/571875777.db2.gz	LYURMLKFEKBWSG-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@@]1(C=O)CCC=C[C@@H]1O	39060668	571875418	/nfs/dbraw/zinc/87/54/18/571875418.db2.gz	HRYKYWCHLGOJJF-YUMQZZPRSA-N	0	0	140.182	0.903	10	30		ACEERN
C=C[C@H](C(=O)OC)N(CC#N)CC#N	301049337	571875453	/nfs/dbraw/zinc/87/54/53/571875453.db2.gz	RINNHHQEMGMUED-MRVPVSSYSA-N	0	0	193.206	0.063	10	30		ACEERN
CC[C@H]1C[C@@](C)(C=O)C(=O)O1	39062988	571875475	/nfs/dbraw/zinc/87/54/75/571875475.db2.gz	ICOZPTWHYUIWEP-XPUUQOCRSA-N	0	0	156.181	0.917	10	30		ACEERN
O=C[C@@H]1CCC[C@H](CO)C1	39061090	571875484	/nfs/dbraw/zinc/87/54/84/571875484.db2.gz	ZNRSKXWAJYBOKO-SFYZADRCSA-N	0	0	142.198	0.984	10	30		ACEERN
C[C@H]([NH3+])C(=O)c1ccc([O-])c(C#N)c1	214590777	571875551	/nfs/dbraw/zinc/87/55/51/571875551.db2.gz	UYJZVWVIOVRWAE-LURJTMIESA-N	0	0	190.202	0.794	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(CC#N)CC#N	301049338	571875625	/nfs/dbraw/zinc/87/56/25/571875625.db2.gz	RINNHHQEMGMUED-QMMMGPOBSA-N	0	0	193.206	0.063	10	30		ACEERN
CO[C@H]1C(=O)CC[C@@H]1CC#N	39059422	571875643	/nfs/dbraw/zinc/87/56/43/571875643.db2.gz	IURSERASHWCOJY-HTRCEHHLSA-N	0	0	153.181	0.894	10	30		ACEERN
O=C[C@@H]1C[C@@]12CCOC2=O	39060653	571875650	/nfs/dbraw/zinc/87/56/50/571875650.db2.gz	XPAFOKLETFZAQS-FSPLSTOPSA-N	0	0	140.138	0.139	10	30		ACEERN
C[C@H]1CC(=O)O[C@@H](C=O)C1	39061120	571875698	/nfs/dbraw/zinc/87/56/98/571875698.db2.gz	LYURMLKFEKBWSG-PHDIDXHHSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@]1(C=O)C[C@H]2CCCN2O1	39062767	571875725	/nfs/dbraw/zinc/87/57/25/571875725.db2.gz	XFZFZOOMUNWHBQ-HTQZYQBOSA-N	0	0	155.197	0.744	10	30		ACEERN
O=C[C@H]1CCCC[C@H]1CO	39061079	571875756	/nfs/dbraw/zinc/87/57/56/571875756.db2.gz	PGBTZZUJBOBIHB-SFYZADRCSA-N	0	0	142.198	0.984	10	30		ACEERN
COC1=C(C)C(=O)C(=O)C=C1	39059372	571875875	/nfs/dbraw/zinc/87/58/75/571875875.db2.gz	ZNJSUCWMVIFAGE-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
CC1=C[C@](C)(C=O)OC1=O	39060808	571875883	/nfs/dbraw/zinc/87/58/83/571875883.db2.gz	WYHVYNKBPBYVHU-SSDOTTSWSA-N	0	0	140.138	0.447	10	30		ACEERN
CC(C)[C@H]1OC[C@@](C)(C=O)O1	39063190	571875886	/nfs/dbraw/zinc/87/58/86/571875886.db2.gz	SLDZJGYIKRDTMX-JGVFFNPUSA-N	0	0	158.197	0.973	10	30		ACEERN
O=C[C@@H]1CCC=C2OCO[C@@H]21	39062552	571875891	/nfs/dbraw/zinc/87/58/91/571875891.db2.gz	BVFVTVUTZZPOOH-POYBYMJQSA-N	0	0	154.165	0.852	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](C)N(C)C)C(=O)[O-]	301049370	571875895	/nfs/dbraw/zinc/87/58/95/571875895.db2.gz	RKNLHSLHHFTPEI-YUMQZZPRSA-N	0	0	186.255	0.165	10	30		ACEERN
COC[C@](C)(C#N)O[C@H](C)[C@H](C)O	300029182	571883207	/nfs/dbraw/zinc/88/32/07/571883207.db2.gz	HXWUCAJNUIFARQ-YIZRAAEISA-N	0	0	187.239	0.701	10	30		ACEERN
C=C[C@@H](C(=O)[O-])N1CCOC[C@@H]1CC	301053601	571875939	/nfs/dbraw/zinc/87/59/39/571875939.db2.gz	YOZNGDXFDJLNCX-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
CC(C)NC(=O)[C@]1(C)CO1	39064333	571876011	/nfs/dbraw/zinc/87/60/11/571876011.db2.gz	RHOHUTYPUJPYNR-ZETCQYMHSA-N	0	0	143.186	0.300	10	30		ACEERN
C[C@H]1COC(=O)[C@]1(C)C=O	39061140	571876018	/nfs/dbraw/zinc/87/60/18/571876018.db2.gz	IGWQDUDQHHLNNO-CAHLUQPWSA-N	0	0	142.154	0.385	10	30		ACEERN
CC(C)N[C@@](C)(C#N)[C@H]1CNCCO1	711053169	571876062	/nfs/dbraw/zinc/87/60/62/571876062.db2.gz	YKIJLUBFXZHVRM-ZJUUUORDSA-N	0	0	197.282	0.255	10	30		ACEERN
O=C[C@H]1CCC[S@](=O)C1	39061565	571876081	/nfs/dbraw/zinc/87/60/81/571876081.db2.gz	FFQREGBAUPMTSP-HZGVNTEJSA-N	0	0	146.211	0.344	10	30		ACEERN
C[C@@H]1CCC(=CO)C(=O)O1	39061061	571876085	/nfs/dbraw/zinc/87/60/85/571876085.db2.gz	ODNRICWHBXPBHI-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
CN(C)C(=O)CSCCC=O	300743530	571876096	/nfs/dbraw/zinc/87/60/96/571876096.db2.gz	BQBCADQHHCQNIP-UHFFFAOYSA-N	0	0	175.253	0.397	10	30		ACEERN
CC(C)[C@H]1OC[C@H](C=O)O1	39061361	571876106	/nfs/dbraw/zinc/87/61/06/571876106.db2.gz	VDVRZDYSRDHRPQ-BQBZGAKWSA-N	0	0	144.170	0.583	10	30		ACEERN
O=C[C@@H]1CCC[C@@H](CO)C1	39061092	571876154	/nfs/dbraw/zinc/87/61/54/571876154.db2.gz	ZNRSKXWAJYBOKO-HTQZYQBOSA-N	0	0	142.198	0.984	10	30		ACEERN
C=C[C@H](N[C@@H]1CCCOC1)C(=O)OC	301049251	571876160	/nfs/dbraw/zinc/87/61/60/571876160.db2.gz	RHASLAVVJHAHPE-BDAKNGLRSA-N	0	0	199.250	0.483	10	30		ACEERN
O=C[C@H]1CCC[S@@](=O)C1	39061569	571876204	/nfs/dbraw/zinc/87/62/04/571876204.db2.gz	FFQREGBAUPMTSP-MUWHJKNJSA-N	0	0	146.211	0.344	10	30		ACEERN
O=C[C@H]1CCCC[C@@H]1CO	39061083	571876234	/nfs/dbraw/zinc/87/62/34/571876234.db2.gz	PGBTZZUJBOBIHB-HTQZYQBOSA-N	0	0	142.198	0.984	10	30		ACEERN
N#Cc1cc(C(=O)CC[NH3+])ccc1[O-]	214590567	571876235	/nfs/dbraw/zinc/87/62/35/571876235.db2.gz	NVQQNRHJLNKAQB-UHFFFAOYSA-N	0	0	190.202	0.795	10	30		ACEERN
O=C[C@H]1CC=CC[C@@H]1[N+](=O)[O-]	39062742	571876257	/nfs/dbraw/zinc/87/62/57/571876257.db2.gz	QYBPGTZTEGXGQO-RQJHMYQMSA-N	0	0	155.153	0.797	10	30		ACEERN
C[C@@H]1CC[C@H](O)[C@H](C=O)C1	39061042	571876282	/nfs/dbraw/zinc/87/62/82/571876282.db2.gz	BJIUPFFSEJUVOO-CSMHCCOUSA-N	0	0	142.198	0.982	10	30		ACEERN
CCC[C@H]1CC(=CO)C(=O)O1	39059744	571876326	/nfs/dbraw/zinc/87/63/26/571876326.db2.gz	MROMRWSETZTXTD-BQBZGAKWSA-N	0	0	156.181	0.917	10	30		ACEERN
C[C@@H]1[C@@H](C=O)CC[C@]1(C)O	39061212	571876364	/nfs/dbraw/zinc/87/63/64/571876364.db2.gz	IEWQWXCFOLHCLT-PRJMDXOYSA-N	0	0	142.198	0.982	10	30		ACEERN
CC[C@@]1(C)OC[C@@H](C=O)O1	39061368	571876377	/nfs/dbraw/zinc/87/63/77/571876377.db2.gz	CFEVQRFBAGNEDM-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
CCC[C@@H]1CC(=CO)C(=O)O1	39059742	571876427	/nfs/dbraw/zinc/87/64/27/571876427.db2.gz	MROMRWSETZTXTD-NKWVEPMBSA-N	0	0	156.181	0.917	10	30		ACEERN
O=C[C@@H]1CCC=C2OCO[C@H]21	39062556	571876450	/nfs/dbraw/zinc/87/64/50/571876450.db2.gz	BVFVTVUTZZPOOH-XPUUQOCRSA-N	0	0	154.165	0.852	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](C)N(C)C)C(=O)[O-]	301049369	571876535	/nfs/dbraw/zinc/87/65/35/571876535.db2.gz	RKNLHSLHHFTPEI-SFYZADRCSA-N	0	0	186.255	0.165	10	30		ACEERN
CC1CC[C@](C)(O)C(=O)C1=O	39059823	571876579	/nfs/dbraw/zinc/87/65/79/571876579.db2.gz	NVSFDSNSPJABME-QMMMGPOBSA-N	0	0	156.181	0.932	10	30		ACEERN
C=C[C@H](C(=O)[O-])N1CCOC[C@@H]1CC	301053600	571876582	/nfs/dbraw/zinc/87/65/82/571876582.db2.gz	YOZNGDXFDJLNCX-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@@H]1CC[C@H](C=O)OC1=O	39061112	571876594	/nfs/dbraw/zinc/87/65/94/571876594.db2.gz	RXJXZQMXEJALNS-PHDIDXHHSA-N	0	0	142.154	0.527	10	30		ACEERN
COC[C@@H](CC#CC(C)(C)C)NN	300746871	571876607	/nfs/dbraw/zinc/87/66/07/571876607.db2.gz	JPWDXAIVXUNRLP-SECBINFHSA-N	0	0	184.283	0.904	10	30		ACEERN
CC[C@@H]1O[C@@H](OC)C[C@@H]1C=O	39063252	571876620	/nfs/dbraw/zinc/87/66/20/571876620.db2.gz	PMVWOFWTXYVDEV-GJMOJQLCSA-N	0	0	158.197	0.973	10	30		ACEERN
C[C@H]1CCC(=CO)C(=O)O1	39061063	571876647	/nfs/dbraw/zinc/87/66/47/571876647.db2.gz	ODNRICWHBXPBHI-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
CC1CC[C@@](C)(O)C(=O)C1=O	39059824	571876668	/nfs/dbraw/zinc/87/66/68/571876668.db2.gz	NVSFDSNSPJABME-MRVPVSSYSA-N	0	0	156.181	0.932	10	30		ACEERN
CC[C@H]1CC(=CO)C(=O)O1	39061026	571876687	/nfs/dbraw/zinc/87/66/87/571876687.db2.gz	KRDGELSKNAZFSS-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
O=C[C@H]1C[C@]12CCOC2=O	39060647	571876736	/nfs/dbraw/zinc/87/67/36/571876736.db2.gz	XPAFOKLETFZAQS-IYSWYEEDSA-N	0	0	140.138	0.139	10	30		ACEERN
CC[C@@H]1CC(=CO)C(=O)O1	39061024	571876764	/nfs/dbraw/zinc/87/67/64/571876764.db2.gz	KRDGELSKNAZFSS-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
O=C[C@@H]1CCC[S@@](=O)C1	39061571	571876782	/nfs/dbraw/zinc/87/67/82/571876782.db2.gz	FFQREGBAUPMTSP-RCOVLWMOSA-N	0	0	146.211	0.344	10	30		ACEERN
COC[C@H](CC#CC(C)(C)C)NN	300746872	571876783	/nfs/dbraw/zinc/87/67/83/571876783.db2.gz	JPWDXAIVXUNRLP-VIFPVBQESA-N	0	0	184.283	0.904	10	30		ACEERN
O=CCCSCC(=O)NC1CC1	300747320	571876806	/nfs/dbraw/zinc/87/68/06/571876806.db2.gz	DHJVRNQILGNBIN-UHFFFAOYSA-N	0	0	187.264	0.587	10	30		ACEERN
C[NH2+]CC(=O)c1ccc([O-])c(C#N)c1	214590486	571876812	/nfs/dbraw/zinc/87/68/12/571876812.db2.gz	FNFMBFDQNWHVST-UHFFFAOYSA-N	0	0	190.202	0.666	10	30		ACEERN
CC[C@@H]1C[C@@](C)(C=O)C(=O)O1	39062986	571876825	/nfs/dbraw/zinc/87/68/25/571876825.db2.gz	ICOZPTWHYUIWEP-SVRRBLITSA-N	0	0	156.181	0.917	10	30		ACEERN
O=C[C@H]1CCC[C@H](CO)C1	39061096	571876840	/nfs/dbraw/zinc/87/68/40/571876840.db2.gz	ZNRSKXWAJYBOKO-YUMQZZPRSA-N	0	0	142.198	0.984	10	30		ACEERN
O=C[C@@H]1C[C@H]2OC(=O)C[C@H]12	39060777	571876850	/nfs/dbraw/zinc/87/68/50/571876850.db2.gz	KRWUDAXAVNDITH-KVQBGUIXSA-N	0	0	140.138	0.137	10	30		ACEERN
C=C[C@H]([NH2+]C(C)(C)CCO)C(=O)[O-]	301053572	571876870	/nfs/dbraw/zinc/87/68/70/571876870.db2.gz	YMTRMOFUVBAJTD-ZETCQYMHSA-N	0	0	187.239	0.376	10	30		ACEERN
O=C[C@H]1CCC=C2OCO[C@@H]21	39062550	571876875	/nfs/dbraw/zinc/87/68/75/571876875.db2.gz	BVFVTVUTZZPOOH-HTRCEHHLSA-N	0	0	154.165	0.852	10	30		ACEERN
C=C[C@@H]([NH2+]C(C)(C)CCO)C(=O)[O-]	301053571	571876911	/nfs/dbraw/zinc/87/69/11/571876911.db2.gz	YMTRMOFUVBAJTD-SSDOTTSWSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@@H]1[C@@H](C(N)=O)C1(C)C	39063820	571876937	/nfs/dbraw/zinc/87/69/37/571876937.db2.gz	WROHPCJAMKMZCS-RITPCOANSA-N	0	0	139.198	0.930	10	30		ACEERN
C=C[C@@H](N[C@H]1CCCOC1)C(=O)OC	301049255	571876950	/nfs/dbraw/zinc/87/69/50/571876950.db2.gz	RHASLAVVJHAHPE-DTWKUNHWSA-N	0	0	199.250	0.483	10	30		ACEERN
C[C@@H]1CC(=O)O[C@@H](C=O)C1	39061122	571877043	/nfs/dbraw/zinc/87/70/43/571877043.db2.gz	LYURMLKFEKBWSG-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
O=C[C@@H]1C[C@]12CCOC2=O	39060651	571877076	/nfs/dbraw/zinc/87/70/76/571877076.db2.gz	XPAFOKLETFZAQS-CAHLUQPWSA-N	0	0	140.138	0.139	10	30		ACEERN
C=C[C@H](N[C@H]1CCCOC1)C(=O)OC	301049259	571877128	/nfs/dbraw/zinc/87/71/28/571877128.db2.gz	RHASLAVVJHAHPE-IUCAKERBSA-N	0	0	199.250	0.483	10	30		ACEERN
CC[C@@]1(C)OC[C@H](C=O)O1	39061358	571877151	/nfs/dbraw/zinc/87/71/51/571877151.db2.gz	CFEVQRFBAGNEDM-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
CC1(C)C[C@@]1(C#N)C(N)=O	39063686	571877161	/nfs/dbraw/zinc/87/71/61/571877161.db2.gz	JFFWTAADCYOJNC-SSDOTTSWSA-N	0	0	138.170	0.412	10	30		ACEERN
CC(C)[C@@H]1OC[C@H](C=O)O1	39061360	571877188	/nfs/dbraw/zinc/87/71/88/571877188.db2.gz	VDVRZDYSRDHRPQ-NKWVEPMBSA-N	0	0	144.170	0.583	10	30		ACEERN
C=C[C@@H](N[C@@H]1CCCOC1)C(=O)OC	301049263	571877221	/nfs/dbraw/zinc/87/72/21/571877221.db2.gz	RHASLAVVJHAHPE-RKDXNWHRSA-N	0	0	199.250	0.483	10	30		ACEERN
CC[C@]1(C)OC[C@H](C=O)O1	39061356	571877233	/nfs/dbraw/zinc/87/72/33/571877233.db2.gz	CFEVQRFBAGNEDM-NKWVEPMBSA-N	0	0	144.170	0.727	10	30		ACEERN
C=C[C@H]([NH2+]CC(=C)C)C(=O)[O-]	301053616	571877246	/nfs/dbraw/zinc/87/72/46/571877246.db2.gz	YPNUGZYQTOVXNS-ZETCQYMHSA-N	0	0	155.197	0.791	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1CC1(C)C	711064092	571877255	/nfs/dbraw/zinc/87/72/55/571877255.db2.gz	IZJFCWJQCAWENU-SSDOTTSWSA-N	0	0	189.280	0.890	10	30		ACEERN
CN(C)[C@@H]1C=C[C@@H](C=O)O1	39061005	571877264	/nfs/dbraw/zinc/87/72/64/571877264.db2.gz	TYNWXFZINUXJPS-BQBZGAKWSA-N	0	0	141.170	0.028	10	30		ACEERN
Cn1cncc1C[C@H]1CO1	19141499	571877268	/nfs/dbraw/zinc/87/72/68/571877268.db2.gz	BMXFVOSRUJACQJ-ZETCQYMHSA-N	0	0	138.170	0.361	10	30		ACEERN
O=C[C@@H]1C[C@H]2OC(=O)C[C@@H]12	39060781	571877276	/nfs/dbraw/zinc/87/72/76/571877276.db2.gz	KRWUDAXAVNDITH-HCWXCVPCSA-N	0	0	140.138	0.137	10	30		ACEERN
O=C[C@@H]1CCC[S@](=O)C1	39061567	571877292	/nfs/dbraw/zinc/87/72/92/571877292.db2.gz	FFQREGBAUPMTSP-IMTBSYHQSA-N	0	0	146.211	0.344	10	30		ACEERN
CC1=C[C@@](C)(C=O)OC1=O	39060806	571877297	/nfs/dbraw/zinc/87/72/97/571877297.db2.gz	WYHVYNKBPBYVHU-ZETCQYMHSA-N	0	0	140.138	0.447	10	30		ACEERN
C=C[C@@H]([NH2+]CC(=C)C)C(=O)[O-]	301053615	571877322	/nfs/dbraw/zinc/87/73/22/571877322.db2.gz	YPNUGZYQTOVXNS-SSDOTTSWSA-N	0	0	155.197	0.791	10	30		ACEERN
C#CCn1ccc(C=O)c1C#N	39063294	571877358	/nfs/dbraw/zinc/87/73/58/571877358.db2.gz	CJGIQBCUPKHVTQ-UHFFFAOYSA-N	0	0	158.160	0.805	10	30		ACEERN
C=CC[C@H](O)c1cnnn1CC	300747313	571877395	/nfs/dbraw/zinc/87/73/95/571877395.db2.gz	DHECDNIWPQYNJP-QMMMGPOBSA-N	0	0	167.212	0.908	10	30		ACEERN
O=C[C@H]1CC[C@@H]2OC(=O)C[C@H]12	39062623	571877476	/nfs/dbraw/zinc/87/74/76/571877476.db2.gz	DOBNBRNXWCUUQW-QYNIQEEDSA-N	0	0	154.165	0.527	10	30		ACEERN
C[C@H]1CC[C@@H](C=O)OC1=O	39061118	571877509	/nfs/dbraw/zinc/87/75/09/571877509.db2.gz	RXJXZQMXEJALNS-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@@H]([NH3+])C(=O)c1ccc([O-])c(C#N)c1	214590840	571877527	/nfs/dbraw/zinc/87/75/27/571877527.db2.gz	UYJZVWVIOVRWAE-ZCFIWIBFSA-N	0	0	190.202	0.794	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H](C)N(C)C)C(=O)[O-]	301049368	571877553	/nfs/dbraw/zinc/87/75/53/571877553.db2.gz	RKNLHSLHHFTPEI-JGVFFNPUSA-N	0	0	186.255	0.165	10	30		ACEERN
C#CC[C@H](O)[C@](C)(O)CC	233959504	571877580	/nfs/dbraw/zinc/87/75/80/571877580.db2.gz	ORUVFAAGGDITQA-JGVFFNPUSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CC(C)(C)[NH2+][C@H](COC)C(=O)[O-]	234682384	571877656	/nfs/dbraw/zinc/87/76/56/571877656.db2.gz	QYFLNMFNRUQTPO-SSDOTTSWSA-N	0	0	185.223	0.087	10	30		ACEERN
C=CC[C@@H](O)[C@@H](C)OCOC	34596435	571881123	/nfs/dbraw/zinc/88/11/23/571881123.db2.gz	ZBOOHSQCQSMPFX-HTQZYQBOSA-N	0	0	160.213	0.932	10	30		ACEERN
C/C=C/C(=O)/C=C/C(=O)OC	39074208	571877774	/nfs/dbraw/zinc/87/77/74/571877774.db2.gz	KFEQOOPEHNDEOY-VNKDHWASSA-N	0	0	154.165	0.861	10	30		ACEERN
CCc1cncc(C#N)n1	113356552	571877908	/nfs/dbraw/zinc/87/79/08/571877908.db2.gz	DCMVXUSBQFJBCF-UHFFFAOYSA-N	0	0	133.154	0.911	10	30		ACEERN
C=CC[C@@H](O)c1cnnn1CC	300747312	571877845	/nfs/dbraw/zinc/87/78/45/571877845.db2.gz	DHECDNIWPQYNJP-MRVPVSSYSA-N	0	0	167.212	0.908	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1CC1(C)C	711064094	571877998	/nfs/dbraw/zinc/87/79/98/571877998.db2.gz	IZJFCWJQCAWENU-ZETCQYMHSA-N	0	0	189.280	0.890	10	30		ACEERN
COc1ccc(C(=O)CN)cc1C#N	214590920	571878085	/nfs/dbraw/zinc/87/80/85/571878085.db2.gz	PHIVAODDHPHSAZ-UHFFFAOYSA-N	0	0	190.202	0.708	10	30		ACEERN
C=C[C@H]([NH2+]CC1(O)CCCC1)C(=O)[O-]	301053751	571878127	/nfs/dbraw/zinc/87/81/27/571878127.db2.gz	YWEGQFWGGXEPEN-QMMMGPOBSA-N	0	0	199.250	0.520	10	30		ACEERN
C=C[C@@H]([NH2+]CC1(O)CCCC1)C(=O)[O-]	301053750	571878176	/nfs/dbraw/zinc/87/81/76/571878176.db2.gz	YWEGQFWGGXEPEN-MRVPVSSYSA-N	0	0	199.250	0.520	10	30		ACEERN
CC(=O)OC/C=C\C[C@H](N)C#N	210539731	571878212	/nfs/dbraw/zinc/87/82/12/571878212.db2.gz	ULKNDNBHIVMFKF-KZUAUGPASA-N	0	0	168.196	0.347	10	30		ACEERN
C=C(C[NH2+][C@H](C)CCOC)C(=O)[O-]	234678431	571878215	/nfs/dbraw/zinc/87/82/15/571878215.db2.gz	RKSZNUKNDXYDOZ-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
CC/C(=N\N)C(C)=O	39067264	571878245	/nfs/dbraw/zinc/87/82/45/571878245.db2.gz	ZZKREPCIPFDOEA-FNORWQNLSA-N	0	0	114.148	0.300	10	30		ACEERN
C[C@H](O)C1=CC(=O)C=C[C@@]1(C)O	39072383	571878301	/nfs/dbraw/zinc/87/83/01/571878301.db2.gz	RKZSDVTXUANPNB-IMTBSYHQSA-N	0	0	168.192	0.184	10	30		ACEERN
C=C[C@@H](N[C@H](C)CCO)C(=O)OC	301054238	571878355	/nfs/dbraw/zinc/87/83/55/571878355.db2.gz	ZXZXFWCTDFGPBO-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
COC(=O)C1CCN([C@H](C)C#N)CC1	47916527	571878366	/nfs/dbraw/zinc/87/83/66/571878366.db2.gz	LPCLEFZXJMFGLJ-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCS(=O)(=O)N1CCC[C@H]1C	711064128	571878466	/nfs/dbraw/zinc/87/84/66/571878466.db2.gz	JSDPLTFUARITFG-MRVPVSSYSA-N	0	0	189.280	0.987	10	30		ACEERN
CC(=O)OC/C=C\C[C@@H](N)C#N	210539760	571878607	/nfs/dbraw/zinc/87/86/07/571878607.db2.gz	ULKNDNBHIVMFKF-YAJNLLPGSA-N	0	0	168.196	0.347	10	30		ACEERN
CN(C)C1(CC#N)CC1	39073741	571878623	/nfs/dbraw/zinc/87/86/23/571878623.db2.gz	YLMRGCUEHUIYNT-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
O=[S@@](C[C@H]1CCCO1)C[C@H]1CO1	301053828	571878600	/nfs/dbraw/zinc/87/86/00/571878600.db2.gz	ZCHXHUKWJFGBJM-RWYTXXIDSA-N	0	0	190.264	0.313	10	30		ACEERN
CNC(=CC(C)=O)OC	39068452	571878670	/nfs/dbraw/zinc/87/86/70/571878670.db2.gz	USRATXQPYFHQRP-GQCTYLIASA-N	0	0	129.159	0.283	10	30		ACEERN
C=C[C@H](C(=O)OC)n1nc(C)nc1C	301053767	571878703	/nfs/dbraw/zinc/87/87/03/571878703.db2.gz	YXWBMPWIZGFADC-MRVPVSSYSA-N	0	0	195.222	0.795	10	30		ACEERN
C[C@H](C#N)CSCC(=O)N(C)C	300751340	571878730	/nfs/dbraw/zinc/87/87/30/571878730.db2.gz	GZNRUEQKSABQLC-SSDOTTSWSA-N	0	0	186.280	0.967	10	30		ACEERN
C=C[C@H](N[C@@H](C)CCO)C(=O)OC	301054241	571878763	/nfs/dbraw/zinc/87/87/63/571878763.db2.gz	ZXZXFWCTDFGPBO-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
COC(=O)[C@@H]([C@@H](C)CC=O)[N+](=O)[O-]	687806957	571878792	/nfs/dbraw/zinc/87/87/92/571878792.db2.gz	HJHSZXUNHDASPR-NTSWFWBYSA-N	0	0	189.167	0.030	10	30		ACEERN
C[C@@H](O)C[C@@H](C)C#N	39073982	571878797	/nfs/dbraw/zinc/87/87/97/571878797.db2.gz	LQEFMYGEBZHVCM-PHDIDXHHSA-N	0	0	113.160	0.917	10	30		ACEERN
CNC=C(C)C(C)=O	39067206	571878822	/nfs/dbraw/zinc/87/88/22/571878822.db2.gz	SISDVTKLAALOJE-PLNGDYQASA-N	0	0	113.160	0.699	10	30		ACEERN
CC(C)/C(=N\O)[C@@H](C)O	39068555	571878826	/nfs/dbraw/zinc/87/88/26/571878826.db2.gz	JZVYJBVHVRPGNZ-VEDIPHOLSA-N	0	0	131.175	0.853	10	30		ACEERN
C=C(CC(C)=O)C(=O)NC	39069120	571878896	/nfs/dbraw/zinc/87/88/96/571878896.db2.gz	KACUEOHALYRHLA-PLNGDYQASA-N	0	0	141.170	0.268	10	30		ACEERN
CC(C)N1[C@@H](C)[C@H]1C#N	39073763	571878993	/nfs/dbraw/zinc/87/89/93/571878993.db2.gz	IBRSNLQRHYPGTR-PMDVUHRTSA-N	0	0	124.187	0.991	10	30		ACEERN
C=C[C@@H](N[C@@H](C)CCO)C(=O)OC	301054239	571879102	/nfs/dbraw/zinc/87/91/02/571879102.db2.gz	ZXZXFWCTDFGPBO-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
CC(C)/C(=N\O)[C@H](C)O	39068556	571879194	/nfs/dbraw/zinc/87/91/94/571879194.db2.gz	JZVYJBVHVRPGNZ-UNPHKUQDSA-N	0	0	131.175	0.853	10	30		ACEERN
C#C[C@H](C)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])O1	300011759	571879197	/nfs/dbraw/zinc/87/91/97/571879197.db2.gz	KWQJPVCVEDFXFN-DJLDLDEBSA-N	0	0	197.234	0.230	10	30		ACEERN
C=CCC(=O)N(C)CCCO	300752081	571879368	/nfs/dbraw/zinc/87/93/68/571879368.db2.gz	HLBCRPFHZBVSQG-UHFFFAOYSA-N	0	0	157.213	0.403	10	30		ACEERN
C=C(C[NH2+]C[C@@H](C)OCC)C(=O)[O-]	300010602	571879390	/nfs/dbraw/zinc/87/93/90/571879390.db2.gz	SQGGPINUTXTNKX-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
C=C(C#N)N(CC)CC	39073771	571879395	/nfs/dbraw/zinc/87/93/95/571879395.db2.gz	WOLBRONLFAYLEM-UHFFFAOYSA-N	0	0	124.187	0.837	10	30		ACEERN
C=C[C@H](N[C@H](C)CCO)C(=O)OC	301054240	571879435	/nfs/dbraw/zinc/87/94/35/571879435.db2.gz	ZXZXFWCTDFGPBO-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1CC[C@H]1C	711064184	571879515	/nfs/dbraw/zinc/87/95/15/571879515.db2.gz	LXEVIFSQTOIOHC-HTQZYQBOSA-N	0	0	189.280	0.890	10	30		ACEERN
COCCc1noc(CCC#N)n1	234684048	571879583	/nfs/dbraw/zinc/87/95/83/571879583.db2.gz	YGRHURUAAFKZJB-UHFFFAOYSA-N	0	0	181.195	0.715	10	30		ACEERN
C=C1C[C@@](C)(C(=O)OCC)NC1=O	220796760	571879602	/nfs/dbraw/zinc/87/96/02/571879602.db2.gz	HCSYBOBFQXJYAN-VIFPVBQESA-N	0	0	183.207	0.384	10	30		ACEERN
C=C[C@@H](C(=O)OC)n1nc(C)nc1C	301053768	571879605	/nfs/dbraw/zinc/87/96/05/571879605.db2.gz	YXWBMPWIZGFADC-QMMMGPOBSA-N	0	0	195.222	0.795	10	30		ACEERN
C/C=C\[C@H]1OC(=O)O[C@H]1C=O	687806952	571879640	/nfs/dbraw/zinc/87/96/40/571879640.db2.gz	FCPBVSYDGPNQFK-NNYACJNASA-N	0	0	156.137	0.665	10	30		ACEERN
O=[S@](C[C@@H]1CO1)C[C@H]1CCCO1	301053827	571879652	/nfs/dbraw/zinc/87/96/52/571879652.db2.gz	ZCHXHUKWJFGBJM-LWINAJNOSA-N	0	0	190.264	0.313	10	30		ACEERN
CC1=C(C)N(C)CC1=O	39073841	571879689	/nfs/dbraw/zinc/87/96/89/571879689.db2.gz	UTPUQWQVIKSSPB-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
N#CCc1c[nH]c2c1CC(=O)NC2	39074553	571881608	/nfs/dbraw/zinc/88/16/08/571881608.db2.gz	BNIBTLZBAJHICD-UHFFFAOYSA-N	0	0	175.191	0.253	10	30		ACEERN
COC[C@@H](/C(N)=N/O)C(F)(F)F	234682605	571879791	/nfs/dbraw/zinc/87/97/91/571879791.db2.gz	GVKWEHDQJNANJR-VKHMYHEASA-N	0	0	186.133	0.558	10	30		ACEERN
C=C(CC[N+](=O)[O-])C(C)=O	39069296	571879803	/nfs/dbraw/zinc/87/98/03/571879803.db2.gz	NXLHWPHKFGICQH-UHFFFAOYSA-N	0	0	143.142	0.798	10	30		ACEERN
CC(=O)/C=C\C=N/O	39067184	571879807	/nfs/dbraw/zinc/87/98/07/571879807.db2.gz	PCAKPMJMKXJTBM-BXAWZMCCSA-N	0	0	113.116	0.592	10	30		ACEERN
C#CCN(CC#N)C(=O)C(C)C	300751707	571879894	/nfs/dbraw/zinc/87/98/94/571879894.db2.gz	HEUMIFCGPDUJBJ-UHFFFAOYSA-N	0	0	164.208	0.628	10	30		ACEERN
C[C@@H](C#N)CSCC(=O)N(C)C	300751341	571879946	/nfs/dbraw/zinc/87/99/46/571879946.db2.gz	GZNRUEQKSABQLC-ZETCQYMHSA-N	0	0	186.280	0.967	10	30		ACEERN
CC1(C)C(=O)C=C[C@H]2O[C@H]21	205622432	571879954	/nfs/dbraw/zinc/87/99/54/571879954.db2.gz	AENGNRUUPPMRNS-IYSWYEEDSA-N	0	0	138.166	0.919	10	30		ACEERN
CC1(C)C(=O)C=C[C@@H]2O[C@@H]21	205622385	571880068	/nfs/dbraw/zinc/88/00/68/571880068.db2.gz	AENGNRUUPPMRNS-FSPLSTOPSA-N	0	0	138.166	0.919	10	30		ACEERN
C=C1C[C@](C)(C(=O)OCC)NC1=O	220796815	571880087	/nfs/dbraw/zinc/88/00/87/571880087.db2.gz	HCSYBOBFQXJYAN-SECBINFHSA-N	0	0	183.207	0.384	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1CC[C@@H]1C	711064185	571880099	/nfs/dbraw/zinc/88/00/99/571880099.db2.gz	LXEVIFSQTOIOHC-JGVFFNPUSA-N	0	0	189.280	0.890	10	30		ACEERN
C#C[C@H](C)[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1	300011763	571880115	/nfs/dbraw/zinc/88/01/15/571880115.db2.gz	KWQJPVCVEDFXFN-XHNCKOQMSA-N	0	0	197.234	0.230	10	30		ACEERN
C=CCN(C)S(=O)(=O)[C@H](C)C#N	235396794	571880239	/nfs/dbraw/zinc/88/02/39/571880239.db2.gz	MJSDPYQOEIXAGH-SSDOTTSWSA-N	0	0	188.252	0.346	10	30		ACEERN
C=CCS(=O)(=O)N(C)C1CCC1	711064663	571880291	/nfs/dbraw/zinc/88/02/91/571880291.db2.gz	PYTKINDUURVLIQ-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
C[C@]1(Cn2ccnc2)CO1	39078370	571880416	/nfs/dbraw/zinc/88/04/16/571880416.db2.gz	HDFSHIFSJBHHDA-ZETCQYMHSA-N	0	0	138.170	0.672	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1CC[C@H]1C	711064186	571880452	/nfs/dbraw/zinc/88/04/52/571880452.db2.gz	LXEVIFSQTOIOHC-SFYZADRCSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCS(=O)(=O)N(CC)C1CC1	711064814	571880530	/nfs/dbraw/zinc/88/05/30/571880530.db2.gz	RPYACRDKNCRMNI-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1CC[C@@H]1C	711064187	571880545	/nfs/dbraw/zinc/88/05/45/571880545.db2.gz	LXEVIFSQTOIOHC-YUMQZZPRSA-N	0	0	189.280	0.890	10	30		ACEERN
[O-]N=Cc1c[nH]c[nH+]1	301055123	571880619	/nfs/dbraw/zinc/88/06/19/571880619.db2.gz	VZEMVZZNSNMEPJ-UHFFFAOYSA-N	0	0	111.104	0.218	10	30		ACEERN
O=C(CSC[C@@H]1CO1)NC1CC1	300756758	571880649	/nfs/dbraw/zinc/88/06/49/571880649.db2.gz	KFNXKHVAMFJXBI-ZETCQYMHSA-N	0	0	187.264	0.397	10	30		ACEERN
O=CC[C@]1(O)CCCC(=O)C1	39074235	571881656	/nfs/dbraw/zinc/88/16/56/571881656.db2.gz	XRBWTUNVLXSYOQ-MRVPVSSYSA-N	0	0	156.181	0.450	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@@H](C#N)[C@H]1CCCO1	300034387	571880992	/nfs/dbraw/zinc/88/09/92/571880992.db2.gz	VBMLBJQLAAIVEX-QEYWKRMJSA-N	0	0	199.250	0.843	10	30		ACEERN
O=C1C=C[C@H](O)C[C@H]2C(=O)C[C@@H]12	39074360	571881059	/nfs/dbraw/zinc/88/10/59/571881059.db2.gz	JLAHVZSQKMDHFH-RRKCRQDMSA-N	0	0	166.176	0.082	10	30		ACEERN
N#C[C@@H](C(=O)[O-])C12CCC[NH+]1CCC2	39075060	571881082	/nfs/dbraw/zinc/88/10/82/571881082.db2.gz	XVDJSXPBBSORHL-QMMMGPOBSA-N	0	0	194.234	0.839	10	30		ACEERN
Cc1nc2nc(N)c(C#N)cc2n1C	39074834	571881682	/nfs/dbraw/zinc/88/16/82/571881682.db2.gz	GTTFEGXLUAMFHZ-UHFFFAOYSA-N	0	0	187.206	0.731	10	30		ACEERN
CC[C@@H](CC#N)SCC(N)=O	300756748	571881192	/nfs/dbraw/zinc/88/11/92/571881192.db2.gz	KFFUFZVISWRHAH-LURJTMIESA-N	0	0	172.253	0.897	10	30		ACEERN
CCN[C@H](C#N)CN1CC[C@H](OC)C1	300037004	571881206	/nfs/dbraw/zinc/88/12/06/571881206.db2.gz	BVFYSRUKLBIRLH-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
O=CC[C@@]1(O)CCCC(=O)C1	39074236	571881227	/nfs/dbraw/zinc/88/12/27/571881227.db2.gz	XRBWTUNVLXSYOQ-QMMMGPOBSA-N	0	0	156.181	0.450	10	30		ACEERN
C[C@@H]1CCC(=O)N1CC#N	39078386	571881251	/nfs/dbraw/zinc/88/12/51/571881251.db2.gz	MNNLYRIHGVMECJ-ZCFIWIBFSA-N	0	0	138.170	0.521	10	30		ACEERN
C[C@@]1(Cn2ccnc2)CO1	39078371	571881283	/nfs/dbraw/zinc/88/12/83/571881283.db2.gz	HDFSHIFSJBHHDA-SSDOTTSWSA-N	0	0	138.170	0.672	10	30		ACEERN
N#C[C@@H](NC(=O)c1ccon1)C1CC1	70650664	571881292	/nfs/dbraw/zinc/88/12/92/571881292.db2.gz	WBBGFHPIBFGFRN-MRVPVSSYSA-N	0	0	191.190	0.707	10	30		ACEERN
N#C[C@H](C(=O)[O-])C12CCC[NH+]1CCC2	39075061	571881329	/nfs/dbraw/zinc/88/13/29/571881329.db2.gz	XVDJSXPBBSORHL-MRVPVSSYSA-N	0	0	194.234	0.839	10	30		ACEERN
N#CCCCCSCC(N)=O	300756703	571881690	/nfs/dbraw/zinc/88/16/90/571881690.db2.gz	KDEGGYFJOUYIJT-UHFFFAOYSA-N	0	0	172.253	0.899	10	30		ACEERN
CC/C=C/C(=O)N(C)CC=O	34596371	571881335	/nfs/dbraw/zinc/88/13/35/571881335.db2.gz	SWVTXXPQNXOEGS-SNAWJCMRSA-N	0	0	155.197	0.610	10	30		ACEERN
Cc1cn(CCCC#N)c(=O)[nH]c1=O	39075013	571881337	/nfs/dbraw/zinc/88/13/37/571881337.db2.gz	XVGAMZCEORFBAP-UHFFFAOYSA-N	0	0	193.206	0.149	10	30		ACEERN
C[C@@]1(CC=O)CCOC(=O)C1	39074232	571881344	/nfs/dbraw/zinc/88/13/44/571881344.db2.gz	ILWIUDZJCSESNK-MRVPVSSYSA-N	0	0	156.181	0.919	10	30		ACEERN
CC[C@H](CC#N)[N@H+](C)CCCO	300757247	571881400	/nfs/dbraw/zinc/88/14/00/571881400.db2.gz	KLNZVAWXPSJSGO-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CC(C)(C)C#C[C@](C)(O)CO	17439674	571881506	/nfs/dbraw/zinc/88/15/06/571881506.db2.gz	IFQKVXBDFXAEGB-VIFPVBQESA-N	0	0	156.225	0.779	10	30		ACEERN
C[C@H]1CCC(=O)N1CC#N	39078387	571881743	/nfs/dbraw/zinc/88/17/43/571881743.db2.gz	MNNLYRIHGVMECJ-LURJTMIESA-N	0	0	138.170	0.521	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@H](C#N)[C@H]1CCCO1	300034386	571881745	/nfs/dbraw/zinc/88/17/45/571881745.db2.gz	VBMLBJQLAAIVEX-AXTSPUMRSA-N	0	0	199.250	0.843	10	30		ACEERN
CC/N=C1\C=C(N(C)C)O1	39078726	571881972	/nfs/dbraw/zinc/88/19/72/571881972.db2.gz	AGCRANFAHOUZNQ-SOFGYWHQSA-N	0	0	140.186	0.838	10	30		ACEERN
CCC[C@](C)(O)C#C[C@H](C)O	17469042	571882025	/nfs/dbraw/zinc/88/20/25/571882025.db2.gz	ZMHUCLTVMMTSSP-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
CC[C@@H](CC#N)[N@H+](C)CCCO	300757250	571882062	/nfs/dbraw/zinc/88/20/62/571882062.db2.gz	KLNZVAWXPSJSGO-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CCOC(=O)C(CCC=O)[N+](=O)[O-]	687806578	571882078	/nfs/dbraw/zinc/88/20/78/571882078.db2.gz	FYICPWVFHSQXTG-LURJTMIESA-N	0	0	189.167	0.174	10	30		ACEERN
O=C1C=C2CC[C@H](O)[C@@H](O)[C@@H]2C1	39074410	571882106	/nfs/dbraw/zinc/88/21/06/571882106.db2.gz	ZPVLSFAONCUWRR-VGMNWLOBSA-N	0	0	168.192	0.017	10	30		ACEERN
O=C1C=C2CC[C@H](O)[C@@H](O)[C@H]2C1	39074409	571882188	/nfs/dbraw/zinc/88/21/88/571882188.db2.gz	ZPVLSFAONCUWRR-CIUDSAMLSA-N	0	0	168.192	0.017	10	30		ACEERN
C#CCN[C@](C)(CC1CC1)C(=O)OC	229727047	571883085	/nfs/dbraw/zinc/88/30/85/571883085.db2.gz	YJIUYAKDNFGNLI-LLVKDONJSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H](C#N)OCCO)O1	300033776	571882244	/nfs/dbraw/zinc/88/22/44/571882244.db2.gz	TVEYEWGYBMEJDV-VGMNWLOBSA-N	0	0	185.223	0.455	10	30		ACEERN
C=CC(C)(C)[C@@H](O)C(=O)OC	196385699	571882370	/nfs/dbraw/zinc/88/23/70/571882370.db2.gz	KCDGBTODFQIHBZ-LURJTMIESA-N	0	0	158.197	0.733	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H](C#N)OCCCO)O1	300027637	571882636	/nfs/dbraw/zinc/88/26/36/571882636.db2.gz	CRQJOSIBGGZYCP-BBBLOLIVSA-N	0	0	199.250	0.845	10	30		ACEERN
CCC[C@@](C)(O)C#C[C@H](C)O	17469039	571882642	/nfs/dbraw/zinc/88/26/42/571882642.db2.gz	ZMHUCLTVMMTSSP-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
N#C[C@@H](NC(=O)c1cn[nH]c1)C1CC1	70650648	571882647	/nfs/dbraw/zinc/88/26/47/571882647.db2.gz	ZQEDIEIFWDQBBK-MRVPVSSYSA-N	0	0	190.206	0.442	10	30		ACEERN
CCN[C@@H](C#N)CN1CC[C@H](OC)C1	300037003	571882746	/nfs/dbraw/zinc/88/27/46/571882746.db2.gz	BVFYSRUKLBIRLH-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C=CC/N=C1\OCC(=O)N1CC	39082558	571882888	/nfs/dbraw/zinc/88/28/88/571882888.db2.gz	WJDYARWBRSPQKJ-HJWRWDBZSA-N	0	0	168.196	0.407	10	30		ACEERN
C=C(C[NH2+][C@]1(C)CCOC1)C(=O)[O-]	235402274	571883074	/nfs/dbraw/zinc/88/30/74/571883074.db2.gz	VYAGGEQWAPBJKR-SECBINFHSA-N	0	0	185.223	0.396	10	30		ACEERN
CC[C@H](CC#N)SCC(N)=O	300756750	571883134	/nfs/dbraw/zinc/88/31/34/571883134.db2.gz	KFFUFZVISWRHAH-ZCFIWIBFSA-N	0	0	172.253	0.897	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@H](C#N)[C@@H]1CCCO1	300034384	571883142	/nfs/dbraw/zinc/88/31/42/571883142.db2.gz	VBMLBJQLAAIVEX-AATLWQCWSA-N	0	0	199.250	0.843	10	30		ACEERN
O=C(CSC[C@H]1CO1)NC1CC1	300756757	571883176	/nfs/dbraw/zinc/88/31/76/571883176.db2.gz	KFNXKHVAMFJXBI-SSDOTTSWSA-N	0	0	187.264	0.397	10	30		ACEERN
O=CCSCC(=O)N1CCCC1	300754371	571883216	/nfs/dbraw/zinc/88/32/16/571883216.db2.gz	JBOXGHSCIQBSRT-UHFFFAOYSA-N	0	0	187.264	0.541	10	30		ACEERN
CC1(C)CCC(=O)N1CC#N	39080367	571883378	/nfs/dbraw/zinc/88/33/78/571883378.db2.gz	XYBXXPONHIQCJN-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
N#C[C@H](NC(=O)c1cn[nH]c1)C1CC1	70650647	571883539	/nfs/dbraw/zinc/88/35/39/571883539.db2.gz	ZQEDIEIFWDQBBK-QMMMGPOBSA-N	0	0	190.206	0.442	10	30		ACEERN
C=C(C[NH2+][C@]1(C)CCCOC1)C(=O)[O-]	235402223	571883572	/nfs/dbraw/zinc/88/35/72/571883572.db2.gz	YNHMGDHBQLYKBL-SNVBAGLBSA-N	0	0	199.250	0.786	10	30		ACEERN
CN1C(F)=NC(C#N)[C@H]1C#N	39088494	571883644	/nfs/dbraw/zinc/88/36/44/571883644.db2.gz	GKVMCEGJARKBQW-RFZPGFLSSA-N	0	0	152.132	0.042	10	30		ACEERN
C[C@@H](O)C(=O)C#C[Si](C)(C)C	196391332	571883665	/nfs/dbraw/zinc/88/36/65/571883665.db2.gz	OJLUWAYBTSFURQ-SSDOTTSWSA-N	0	0	170.284	0.817	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H](C#N)OCCO)O1	300033775	571883785	/nfs/dbraw/zinc/88/37/85/571883785.db2.gz	TVEYEWGYBMEJDV-HLTSFMKQSA-N	0	0	185.223	0.455	10	30		ACEERN
COC(=O)[C@@H]1CCC/C1=N\O	39088062	571883876	/nfs/dbraw/zinc/88/38/76/571883876.db2.gz	WBOYJWWMGCEJFK-KITRQZPWSA-N	0	0	157.169	0.790	10	30		ACEERN
CN1C(F)=NC(C#N)[C@@H]1C#N	39088495	571883918	/nfs/dbraw/zinc/88/39/18/571883918.db2.gz	GKVMCEGJARKBQW-UHNVWZDZSA-N	0	0	152.132	0.042	10	30		ACEERN
CN1C(F)=NC(C#N)[C@@H]1C#N	39088493	571884038	/nfs/dbraw/zinc/88/40/38/571884038.db2.gz	GKVMCEGJARKBQW-WHFBIAKZSA-N	0	0	152.132	0.042	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H](C#N)OCCCO)O1	300027638	571884083	/nfs/dbraw/zinc/88/40/83/571884083.db2.gz	CRQJOSIBGGZYCP-UTLUCORTSA-N	0	0	199.250	0.845	10	30		ACEERN
COC[C@](C)(C#N)O[C@@H](C)[C@H](C)O	300029179	571884098	/nfs/dbraw/zinc/88/40/98/571884098.db2.gz	HXWUCAJNUIFARQ-CIUDSAMLSA-N	0	0	187.239	0.701	10	30		ACEERN
C#CCCC(=O)N(C)CCCO	300758809	571884162	/nfs/dbraw/zinc/88/41/62/571884162.db2.gz	LGDKACQQDHQUHA-UHFFFAOYSA-N	0	0	169.224	0.241	10	30		ACEERN
C[C@H]1N[C@H](C)C(C#N)(C#N)C1(C#N)C#N	34597108	571884459	/nfs/dbraw/zinc/88/44/59/571884459.db2.gz	RZSXDQIYIKPRIL-HTQZYQBOSA-N	0	0	199.217	0.434	10	30		ACEERN
COC[C@@H](C)[C@H](C#N)OCCO	234687186	571884467	/nfs/dbraw/zinc/88/44/67/571884467.db2.gz	JPYBJKPCLVACJB-SFYZADRCSA-N	0	0	173.212	0.170	10	30		ACEERN
C[C@@H]1N[C@H](C)C(C#N)(C#N)C1(C#N)C#N	34597106	571884624	/nfs/dbraw/zinc/88/46/24/571884624.db2.gz	RZSXDQIYIKPRIL-OCAPTIKFSA-N	0	0	199.217	0.434	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)NCCC#N)O1	88141306	571884692	/nfs/dbraw/zinc/88/46/92/571884692.db2.gz	RNADWIOIBZSQIV-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
CN[C@](C)(C#N)CN1CC[C@H](OC)C1	300043893	571885117	/nfs/dbraw/zinc/88/51/17/571885117.db2.gz	ZVYYXRAYFDJPCL-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CN1C(F)=NC(C#N)[C@H]1C#N	39088492	571885269	/nfs/dbraw/zinc/88/52/69/571885269.db2.gz	GKVMCEGJARKBQW-CRCLSJGQSA-N	0	0	152.132	0.042	10	30		ACEERN
CCNC(=O)CSC[C@@]1(C)CO1	300758920	571885358	/nfs/dbraw/zinc/88/53/58/571885358.db2.gz	LJTIPIQCEGIDBU-MRVPVSSYSA-N	0	0	189.280	0.645	10	30		ACEERN
C[C@@H](C#N)N1CCC(C)(O)CC1	88022545	571886591	/nfs/dbraw/zinc/88/65/91/571886591.db2.gz	CMVRUGDJUDYZRC-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
C=C(C)[C@@](C)(O)CNC(C)=O	17550894	571885542	/nfs/dbraw/zinc/88/55/42/571885542.db2.gz	JINAYCRDAKIRQJ-QMMMGPOBSA-N	0	0	157.213	0.450	10	30		ACEERN
CCOC(=O)C(CCC=O)[N+](=O)[O-]	687806579	571885613	/nfs/dbraw/zinc/88/56/13/571885613.db2.gz	FYICPWVFHSQXTG-ZCFIWIBFSA-N	0	0	189.167	0.174	10	30		ACEERN
C=CC[C@@H]1C=C[C@H](CO)[C@@H](CO)O1	34596809	571885798	/nfs/dbraw/zinc/88/57/98/571885798.db2.gz	JBTCMWLRWRGSKC-OPRDCNLKSA-N	0	0	184.235	0.487	10	30		ACEERN
C[C@@H]1N[C@@H](C)C(C#N)(C#N)C1(C#N)C#N	34597107	571886807	/nfs/dbraw/zinc/88/68/07/571886807.db2.gz	RZSXDQIYIKPRIL-YUMQZZPRSA-N	0	0	199.217	0.434	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)NCCC#N)O1	88141308	571885906	/nfs/dbraw/zinc/88/59/06/571885906.db2.gz	RNADWIOIBZSQIV-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
C=C(C)C[C@H](COCCOC)NN	234686454	571885945	/nfs/dbraw/zinc/88/59/45/571885945.db2.gz	OWYCRHZPRHKBLU-SECBINFHSA-N	0	0	188.271	0.448	10	30		ACEERN
C=CCC[C@H](COCCOC)NN	234687192	571886060	/nfs/dbraw/zinc/88/60/60/571886060.db2.gz	KLRGDCZERBTUBM-SECBINFHSA-N	0	0	188.271	0.448	10	30		ACEERN
CN1C(F)(F)C=C[C@]1(F)C=O	39088231	571886097	/nfs/dbraw/zinc/88/60/97/571886097.db2.gz	UQUBOEURLWHPBA-RXMQYKEDSA-N	0	0	165.114	0.946	10	30		ACEERN
COC[C@@H](C)[C@H](C#N)OCCCO	234687137	571886267	/nfs/dbraw/zinc/88/62/67/571886267.db2.gz	YADGHMCECJCRSU-BDAKNGLRSA-N	0	0	187.239	0.560	10	30		ACEERN
C=CC[C@H](COCCOC)NN	234686767	571886415	/nfs/dbraw/zinc/88/64/15/571886415.db2.gz	WMNJNVUJVWGJFE-MRVPVSSYSA-N	0	0	174.244	0.057	10	30		ACEERN
C#CC[C@@](C)(O)CCC(N)=O	17456658	571886455	/nfs/dbraw/zinc/88/64/55/571886455.db2.gz	OOHMWVKIXJVYCW-MRVPVSSYSA-N	0	0	155.197	0.026	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)NCCC#N)O1	88141307	571887081	/nfs/dbraw/zinc/88/70/81/571887081.db2.gz	RNADWIOIBZSQIV-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
CC(C)(C)C#C[C@@](C)(O)CO	17439673	571886630	/nfs/dbraw/zinc/88/66/30/571886630.db2.gz	IFQKVXBDFXAEGB-SECBINFHSA-N	0	0	156.225	0.779	10	30		ACEERN
C[NH+](C)C(C)(C)C#CC(=O)[O-]	17556950	571886635	/nfs/dbraw/zinc/88/66/35/571886635.db2.gz	JXEYMAFJMOVCMT-UHFFFAOYSA-N	0	0	155.197	0.415	10	30		ACEERN
CC(C)C#C[C@](C)(O)[C@H](C)O	17555987	571886646	/nfs/dbraw/zinc/88/66/46/571886646.db2.gz	SLWRKDRIXIKFJZ-IUCAKERBSA-N	0	0	156.225	0.778	10	30		ACEERN
CCNC(=O)CSCCC#N	300756471	571886674	/nfs/dbraw/zinc/88/66/74/571886674.db2.gz	KCENNOLPUQNSPP-UHFFFAOYSA-N	0	0	172.253	0.769	10	30		ACEERN
C[C@H](C#N)N1CCC(C)(O)CC1	88022546	571886770	/nfs/dbraw/zinc/88/67/70/571886770.db2.gz	CMVRUGDJUDYZRC-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@]1(CC=O)OC(=O)N[C@]1(C)C#N	39094463	571886837	/nfs/dbraw/zinc/88/68/37/571886837.db2.gz	QHYYGZZXAQNIDS-SFYZADRCSA-N	0	0	182.179	0.356	10	30		ACEERN
CO[C@@H]1CN(C[C@@H](C)C#N)C[C@H]1OC	300043155	571887093	/nfs/dbraw/zinc/88/70/93/571887093.db2.gz	VEONXACPNFIRGY-IVZWLZJFSA-N	0	0	198.266	0.492	10	30		ACEERN
COC[C@H](/C(N)=N/O)C(F)(F)F	234686425	571886901	/nfs/dbraw/zinc/88/69/01/571886901.db2.gz	GVKWEHDQJNANJR-GSVOUGTGSA-N	0	0	186.133	0.558	10	30		ACEERN
CO[C@@H]1CN([C@@H](C)CC#N)C[C@H]1OC	300042734	571886952	/nfs/dbraw/zinc/88/69/52/571886952.db2.gz	RNZCYZKMXRKTRO-IVZWLZJFSA-N	0	0	198.266	0.634	10	30		ACEERN
CC[C@H](C#N)N1C[C@@H](OC)[C@H](OC)C1	300043133	571887041	/nfs/dbraw/zinc/88/70/41/571887041.db2.gz	VAEOFFMKQJVJRL-OPRDCNLKSA-N	0	0	198.266	0.634	10	30		ACEERN
CCn1nncc1C[C@@H](C)C=O	300757891	571887042	/nfs/dbraw/zinc/88/70/42/571887042.db2.gz	KYECEQKMBQYGFM-SSDOTTSWSA-N	0	0	167.212	0.676	10	30		ACEERN
COCCCC[C@@H](O)C=O	686320596	571887127	/nfs/dbraw/zinc/88/71/27/571887127.db2.gz	SAWDPGQTULUDOO-SSDOTTSWSA-N	0	0	146.186	0.363	10	30		ACEERN
C[C@H](O)C#CC(C)(C)[C@@H](C)O	17555681	571887154	/nfs/dbraw/zinc/88/71/54/571887154.db2.gz	KXNQCOMPVJNIQX-JGVFFNPUSA-N	0	0	156.225	0.778	10	30		ACEERN
COC(=O)[C@H]1CCN([C@@H](C)C#N)C1	87416898	571887162	/nfs/dbraw/zinc/88/71/62/571887162.db2.gz	QKTBFDQQNLOSPK-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
CCC[C@](C)(O)C#C[C@@H](C)O	17469036	571887307	/nfs/dbraw/zinc/88/73/07/571887307.db2.gz	ZMHUCLTVMMTSSP-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
CCNC(=O)CSC[C@]1(C)CO1	300758923	571887315	/nfs/dbraw/zinc/88/73/15/571887315.db2.gz	LJTIPIQCEGIDBU-QMMMGPOBSA-N	0	0	189.280	0.645	10	30		ACEERN
CO[C@@H]1CN(C[C@H](C)C#N)C[C@H]1OC	300043156	571887381	/nfs/dbraw/zinc/88/73/81/571887381.db2.gz	VEONXACPNFIRGY-OPRDCNLKSA-N	0	0	198.266	0.492	10	30		ACEERN
CC#CCN1CC(O)(C2CC2)C1	84377237	571887422	/nfs/dbraw/zinc/88/74/22/571887422.db2.gz	IJPGRDUZDCQWAZ-UHFFFAOYSA-N	0	0	165.236	0.466	10	30		ACEERN
C[C@@]1(C#N)NC(=O)O[C@]1(C)CC=O	39094466	571887470	/nfs/dbraw/zinc/88/74/70/571887470.db2.gz	QHYYGZZXAQNIDS-JGVFFNPUSA-N	0	0	182.179	0.356	10	30		ACEERN
C[C@]1(C#N)NC(=O)O[C@]1(C)CC=O	39094464	571887440	/nfs/dbraw/zinc/88/74/40/571887440.db2.gz	QHYYGZZXAQNIDS-HTQZYQBOSA-N	0	0	182.179	0.356	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)NCCC#N)O1	88141309	571887489	/nfs/dbraw/zinc/88/74/89/571887489.db2.gz	RNADWIOIBZSQIV-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
CCn1nncc1C[C@H](C)C=O	300757893	571887540	/nfs/dbraw/zinc/88/75/40/571887540.db2.gz	KYECEQKMBQYGFM-ZETCQYMHSA-N	0	0	167.212	0.676	10	30		ACEERN
CO[C@@H]1CN([C@H](C)CC#N)C[C@H]1OC	300042735	571887628	/nfs/dbraw/zinc/88/76/28/571887628.db2.gz	RNZCYZKMXRKTRO-OPRDCNLKSA-N	0	0	198.266	0.634	10	30		ACEERN
C[C@@]1(C#N)NC(=O)O[C@@]1(C)CC=O	39094465	571888300	/nfs/dbraw/zinc/88/83/00/571888300.db2.gz	QHYYGZZXAQNIDS-YUMQZZPRSA-N	0	0	182.179	0.356	10	30		ACEERN
C[C@@H](O)C#CC(C)(C)[C@@H](C)O	17555679	571888166	/nfs/dbraw/zinc/88/81/66/571888166.db2.gz	KXNQCOMPVJNIQX-HTQZYQBOSA-N	0	0	156.225	0.778	10	30		ACEERN
C[C@H](CCC#N)c1nc(C(N)=O)no1	235410811	571888184	/nfs/dbraw/zinc/88/81/84/571888184.db2.gz	HXWWYCPZEHQKJI-RXMQYKEDSA-N	0	0	194.194	0.576	10	30		ACEERN
C[C@H](C/C(N)=N/O)NC(=O)C1CC1	50388783	571888334	/nfs/dbraw/zinc/88/83/34/571888334.db2.gz	CESFLTMAYOBUCC-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
C=C(Cl)C[NH2+][C@H](COC)C(=O)[O-]	234689174	571888384	/nfs/dbraw/zinc/88/83/84/571888384.db2.gz	SOYUUAFVLQSQOR-ZCFIWIBFSA-N	0	0	193.630	0.428	10	30		ACEERN
CC(C)C#C[C@](C)(O)[C@@H](C)O	17555983	571888462	/nfs/dbraw/zinc/88/84/62/571888462.db2.gz	SLWRKDRIXIKFJZ-BDAKNGLRSA-N	0	0	156.225	0.778	10	30		ACEERN
C=C(C[NH2+][C@H](C)CCCO)C(=O)[O-]	235412278	571888747	/nfs/dbraw/zinc/88/87/47/571888747.db2.gz	AADSIJQLCSNRIP-MRVPVSSYSA-N	0	0	187.239	0.378	10	30		ACEERN
O=C(CC=C[N+](=O)[O-])c1ccc[nH]1	687727099	571888774	/nfs/dbraw/zinc/88/87/74/571888774.db2.gz	LWVITTGDMBEIEV-DUXPYHPUSA-N	0	0	180.163	0.724	10	30		ACEERN
COc1cnn(C(C)C)c1[C@H](O)C=O	122733860	571888804	/nfs/dbraw/zinc/88/88/04/571888804.db2.gz	PJSSWHYVKMKJTF-SSDOTTSWSA-N	0	0	198.222	0.705	10	30		ACEERN
O=C(CC=C[N+](=O)[O-])c1ccc[nH]1	687727100	571888836	/nfs/dbraw/zinc/88/88/36/571888836.db2.gz	LWVITTGDMBEIEV-RQOWECAXSA-N	0	0	180.163	0.724	10	30		ACEERN
O=C[C@@H](O)CCCC(F)F	687876838	571888897	/nfs/dbraw/zinc/88/88/97/571888897.db2.gz	JSSLZKQMRIUYBQ-YFKPBYRVSA-N	0	0	152.140	0.982	10	30		ACEERN
CC(C)C(=O)N[C@@H](C)C/C(N)=N/O	50388745	571889019	/nfs/dbraw/zinc/88/90/19/571889019.db2.gz	YGYQVNXXAGTTSO-LURJTMIESA-N	0	0	187.243	0.284	10	30		ACEERN
C=CCOC(=O)[C@@H]1CC(F)(F)CN1	145217336	571889306	/nfs/dbraw/zinc/88/93/06/571889306.db2.gz	LAFXDXOKVZIKDA-LURJTMIESA-N	0	0	191.177	0.713	10	30		ACEERN
C=C[C@H]1C[C@]1(C#N)CO	196382667	571889395	/nfs/dbraw/zinc/88/93/95/571889395.db2.gz	ZNOIOSIELOSIFV-BQBZGAKWSA-N	0	0	123.155	0.695	10	30		ACEERN
C=CCOC(=O)N1CC[C@@](C)(O)C1	235414344	571889405	/nfs/dbraw/zinc/88/94/05/571889405.db2.gz	VIFLWQZETRWGSB-SECBINFHSA-N	0	0	185.223	0.766	10	30		ACEERN
C=C[C@@H]1C[C@]1(C#N)CO	196382654	571889492	/nfs/dbraw/zinc/88/94/92/571889492.db2.gz	ZNOIOSIELOSIFV-RQJHMYQMSA-N	0	0	123.155	0.695	10	30		ACEERN
CCCn1ncc(OC)c1[C@H](O)C=O	122738341	571889524	/nfs/dbraw/zinc/88/95/24/571889524.db2.gz	OSJDLBSNIHFNSB-SSDOTTSWSA-N	0	0	198.222	0.534	10	30		ACEERN
C=C[C@@H]1C[C@@]1(C#N)CO	196382677	571889608	/nfs/dbraw/zinc/88/96/08/571889608.db2.gz	ZNOIOSIELOSIFV-RNFRBKRXSA-N	0	0	123.155	0.695	10	30		ACEERN
CCn1ncc(OC)c1[C@H](O)C=O	122736888	571889624	/nfs/dbraw/zinc/88/96/24/571889624.db2.gz	QJXMIHUIBWSWPL-ZCFIWIBFSA-N	0	0	184.195	0.144	10	30		ACEERN
C=C(C)C[NH2+][C@H](COC)C(=O)[O-]	234689011	571889631	/nfs/dbraw/zinc/88/96/31/571889631.db2.gz	GRVATZJOAGKHJZ-SSDOTTSWSA-N	0	0	173.212	0.252	10	30		ACEERN
CCCn1ncc(OC)c1[C@@H](O)C=O	122738548	571889650	/nfs/dbraw/zinc/88/96/50/571889650.db2.gz	OSJDLBSNIHFNSB-ZETCQYMHSA-N	0	0	198.222	0.534	10	30		ACEERN
C=C(C)[C@](C)(O)CNC(C)=O	17550892	571889662	/nfs/dbraw/zinc/88/96/62/571889662.db2.gz	JINAYCRDAKIRQJ-MRVPVSSYSA-N	0	0	157.213	0.450	10	30		ACEERN
COc1cnn(C(C)C)c1[C@@H](O)C=O	122734082	571889739	/nfs/dbraw/zinc/88/97/39/571889739.db2.gz	PJSSWHYVKMKJTF-ZETCQYMHSA-N	0	0	198.222	0.705	10	30		ACEERN
CCn1ncc(OC)c1[C@@H](O)C=O	122737102	571889866	/nfs/dbraw/zinc/88/98/66/571889866.db2.gz	QJXMIHUIBWSWPL-LURJTMIESA-N	0	0	184.195	0.144	10	30		ACEERN
C/N=C/C(=O)C(C)C	196386243	571890003	/nfs/dbraw/zinc/89/00/03/571890003.db2.gz	MBVAHIPBCKTDPH-QPJJXVBHSA-N	0	0	113.160	0.912	10	30		ACEERN
C[C@H](C/C(N)=N/O)NC(=O)C1CCC1	50389356	571890017	/nfs/dbraw/zinc/89/00/17/571890017.db2.gz	WKJGJSBUIYEPAK-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
O=C[C@@H]1C[C@H]2CCCN2O1	39067776	571890057	/nfs/dbraw/zinc/89/00/57/571890057.db2.gz	AYSYNORIIRYEHP-RQJHMYQMSA-N	0	0	141.170	0.354	10	30		ACEERN
C[C@H](O)C(C)(C)C#C[C@@H](C)O	17555683	571890060	/nfs/dbraw/zinc/89/00/60/571890060.db2.gz	KXNQCOMPVJNIQX-SFYZADRCSA-N	0	0	156.225	0.778	10	30		ACEERN
O=C[C@@H]1CON2CCC[C@H]12	39067773	571890064	/nfs/dbraw/zinc/89/00/64/571890064.db2.gz	QNLHRENFQJTOCS-RNFRBKRXSA-N	0	0	141.170	0.211	10	30		ACEERN
CN(C)C(=O)CSC[C@@]1(C)CO1	300760134	571890121	/nfs/dbraw/zinc/89/01/21/571890121.db2.gz	LXHGVXQZUSXLOF-MRVPVSSYSA-N	0	0	189.280	0.597	10	30		ACEERN
CN(C)C1(C#N)C2C3C2C2C3C21	39111737	571890200	/nfs/dbraw/zinc/89/02/00/571890200.db2.gz	LOXDYZMCZOVTDP-UHFFFAOYSA-N	0	0	160.220	0.562	10	30		ACEERN
O=C[C@H](O)CCCC(F)F	687876834	571890642	/nfs/dbraw/zinc/89/06/42/571890642.db2.gz	JSSLZKQMRIUYBQ-RXMQYKEDSA-N	0	0	152.140	0.982	10	30		ACEERN
C=C(C(C)=O)[C@@H]1CCC(=O)O1	196382123	571890230	/nfs/dbraw/zinc/89/02/30/571890230.db2.gz	OWNRPMDVLGTYBP-ZETCQYMHSA-N	0	0	154.165	0.837	10	30		ACEERN
C[C@]1(C(=O)NCCC#N)CCCO1	87230086	571890286	/nfs/dbraw/zinc/89/02/86/571890286.db2.gz	WSBRIQDJBGFAHB-SECBINFHSA-N	0	0	182.223	0.585	10	30		ACEERN
COC1(OC)CC=C(C)C1=O	196383706	571890447	/nfs/dbraw/zinc/89/04/47/571890447.db2.gz	KATYTMMDAWYCCE-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
C[C@@]1(C(=O)NCCC#N)CCCO1	87230087	571890651	/nfs/dbraw/zinc/89/06/51/571890651.db2.gz	WSBRIQDJBGFAHB-VIFPVBQESA-N	0	0	182.223	0.585	10	30		ACEERN
C=CC(C)(C)[C@H](O)C(=O)OC	196385688	571890483	/nfs/dbraw/zinc/89/04/83/571890483.db2.gz	KCDGBTODFQIHBZ-ZCFIWIBFSA-N	0	0	158.197	0.733	10	30		ACEERN
CC(C)[C@@]1(O)CC(N)=C(O)C1=O	39104495	571890349	/nfs/dbraw/zinc/89/03/49/571890349.db2.gz	DFNJPQBBNWWPMH-QMMMGPOBSA-N	0	0	171.196	0.075	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NC(=O)[C@@H]1C[C@@H]1C	50389160	571890540	/nfs/dbraw/zinc/89/05/40/571890540.db2.gz	CBRUQNPYAGZAAC-LYFYHCNISA-N	0	0	199.254	0.284	10	30		ACEERN
C=CC[C@H](OC(C)=O)[C@@H](C)O	34599107	571890542	/nfs/dbraw/zinc/89/05/42/571890542.db2.gz	YLVDPKGNOHRDJS-SVRRBLITSA-N	0	0	158.197	0.875	10	30		ACEERN
O=C[C@H]1C[C@H]2CCCN2O1	39067775	571890549	/nfs/dbraw/zinc/89/05/49/571890549.db2.gz	AYSYNORIIRYEHP-RNFRBKRXSA-N	0	0	141.170	0.354	10	30		ACEERN
C[N+](=O)Cc1ccc(C(=O)[O-])cc1	687727145	571890554	/nfs/dbraw/zinc/89/05/54/571890554.db2.gz	HFMCQRFJLYDTRE-POHAHGRESA-N	0	0	179.175	0.944	10	30		ACEERN
C[N+](=O)Cc1ccc(C(=O)[O-])cc1	687727146	571890722	/nfs/dbraw/zinc/89/07/22/571890722.db2.gz	HFMCQRFJLYDTRE-UXBLZVDNSA-N	0	0	179.175	0.944	10	30		ACEERN
CC1(C)C[C@@H]2O[C@]2(C#N)C1=O	39111509	571890843	/nfs/dbraw/zinc/89/08/43/571890843.db2.gz	VVRXGAGFFMVTBM-XNCJUZBTSA-N	0	0	151.165	0.647	10	30		ACEERN
C=C(C(C)=O)[C@H]1CCC(=O)O1	196382132	571890849	/nfs/dbraw/zinc/89/08/49/571890849.db2.gz	OWNRPMDVLGTYBP-SSDOTTSWSA-N	0	0	154.165	0.837	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NC(=O)C1CCC1	50389354	571891115	/nfs/dbraw/zinc/89/11/15/571891115.db2.gz	WKJGJSBUIYEPAK-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
CC(C)C(=O)N[C@H](C)C/C(N)=N/O	50388746	571890911	/nfs/dbraw/zinc/89/09/11/571890911.db2.gz	YGYQVNXXAGTTSO-ZCFIWIBFSA-N	0	0	187.243	0.284	10	30		ACEERN
O=[S@@](C[C@@H]1CO1)C[C@H]1CCCO1	300052634	571890959	/nfs/dbraw/zinc/89/09/59/571890959.db2.gz	ZCHXHUKWJFGBJM-RGNHYFCHSA-N	0	0	190.264	0.313	10	30		ACEERN
C[C@H](S)C(=O)N(C)CCCO	300762552	571892613	/nfs/dbraw/zinc/89/26/13/571892613.db2.gz	NDMOBZGQVCYNET-LURJTMIESA-N	0	0	177.269	0.146	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NC(=O)C1CC1	50388781	571891060	/nfs/dbraw/zinc/89/10/60/571891060.db2.gz	CESFLTMAYOBUCC-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
C[C@H](O)C(=O)C#C[Si](C)(C)C	196391323	571891061	/nfs/dbraw/zinc/89/10/61/571891061.db2.gz	OJLUWAYBTSFURQ-ZETCQYMHSA-N	0	0	170.284	0.817	10	30		ACEERN
CC(C)[C@H]1COC(=O)N1CC#N	39104257	571891065	/nfs/dbraw/zinc/89/10/65/571891065.db2.gz	HUCOSKQXPZZHRP-SSDOTTSWSA-N	0	0	168.196	0.987	10	30		ACEERN
C=CCOC(=O)[C@H]1CC(F)(F)CN1	145217528	571891086	/nfs/dbraw/zinc/89/10/86/571891086.db2.gz	LAFXDXOKVZIKDA-ZCFIWIBFSA-N	0	0	191.177	0.713	10	30		ACEERN
N#CCc1cc(CCCO)on1	39113238	571891530	/nfs/dbraw/zinc/89/15/30/571891530.db2.gz	IMCHMNLSCRCHRW-UHFFFAOYSA-N	0	0	166.180	0.666	10	30		ACEERN
O=C[C@@H]1C2C[C@H]3[C@@H](C2)C31CO	139100729	571891828	/nfs/dbraw/zinc/89/18/28/571891828.db2.gz	QYPOZHQZAXKKKX-FOCFJMSLSA-N	0	0	152.193	0.450	10	30		ACEERN
O=C([O-])C[N+](=O)Cc1ccc(O)cc1	687727428	571891834	/nfs/dbraw/zinc/89/18/34/571891834.db2.gz	WFERWVZHTKNFSG-YHYXMXQVSA-N	0	0	195.174	0.406	10	30		ACEERN
COC[C@](C)(C#N)O[C@H](C)[C@@H](C)O	234692018	571891838	/nfs/dbraw/zinc/89/18/38/571891838.db2.gz	HXWUCAJNUIFARQ-HLTSFMKQSA-N	0	0	187.239	0.701	10	30		ACEERN
C[C@@H]1C[C@@H]2CCCC(=O)N2[C@@H]1C=O	39116528	571891887	/nfs/dbraw/zinc/89/18/87/571891887.db2.gz	GUHUQNTXJZRCSU-HRDYMLBCSA-N	0	0	181.235	0.975	10	30		ACEERN
CC1=CC(=O)[C@@H]2CCC(=O)N2C1	39115748	571891927	/nfs/dbraw/zinc/89/19/27/571891927.db2.gz	YGFVENXNUHJINS-ZETCQYMHSA-N	0	0	165.192	0.506	10	30		ACEERN
CCOC(=O)CCC[C@@H]1O[C@H]1CO	34599523	571891957	/nfs/dbraw/zinc/89/19/57/571891957.db2.gz	XVMMFQKUBRIGSX-YUMQZZPRSA-N	0	0	188.223	0.480	10	30		ACEERN
CN1[C@@](C)(C#N)CC[C@]1(C)C(N)=O	39116516	571892006	/nfs/dbraw/zinc/89/20/06/571892006.db2.gz	IXCYBZCNYMLAJA-RKDXNWHRSA-N	0	0	181.239	0.238	10	30		ACEERN
COC[C@H](N)C(=O)CC#CC(C)(C)C	300762455	571892056	/nfs/dbraw/zinc/89/20/56/571892056.db2.gz	NYQDIQSVRPMJML-VIFPVBQESA-N	0	0	197.278	0.969	10	30		ACEERN
CC1(C)C[C@H]2CC(=O)N2[C@@H]1C=O	39115888	571892147	/nfs/dbraw/zinc/89/21/47/571892147.db2.gz	GQWMXULGNSVGLJ-RNFRBKRXSA-N	0	0	167.208	0.585	10	30		ACEERN
COCCCC[C@@](C)(O)C=O	686320848	571892163	/nfs/dbraw/zinc/89/21/63/571892163.db2.gz	GOEOFXDXJVXWED-MRVPVSSYSA-N	0	0	160.213	0.753	10	30		ACEERN
C=C[C@H](NCC1(CO)CC1)C(=O)OC	301049713	571896294	/nfs/dbraw/zinc/89/62/94/571896294.db2.gz	RTFSOBLCEDITKU-QMMMGPOBSA-N	0	0	199.250	0.076	10	30		ACEERN
COC[C@H](C)OC[C@@H](O)CC#N	234692730	571892222	/nfs/dbraw/zinc/89/22/22/571892222.db2.gz	PERJTFYPVHIJNV-YUMQZZPRSA-N	0	0	173.212	0.312	10	30		ACEERN
C#Cc1c(CO)ccc(OC)c1O	139165958	571892345	/nfs/dbraw/zinc/89/23/45/571892345.db2.gz	DAPMBQAWZPXAIK-UHFFFAOYSA-N	0	0	178.187	0.874	10	30		ACEERN
C#CCOCn1cc(Cl)cnc1=O	196393403	571892452	/nfs/dbraw/zinc/89/24/52/571892452.db2.gz	LSIAMAHEWIBLEF-UHFFFAOYSA-N	0	0	198.609	0.504	10	30		ACEERN
C[C@@H]1C[C@H]2CCCC(=O)N2[C@@H]1C=O	39116532	571892953	/nfs/dbraw/zinc/89/29/53/571892953.db2.gz	GUHUQNTXJZRCSU-IWSPIJDZSA-N	0	0	181.235	0.975	10	30		ACEERN
C#CCC(=O)N(C)CCCC(=O)OC	234691238	571892962	/nfs/dbraw/zinc/89/29/62/571892962.db2.gz	KJSWGBQFEWXKBF-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
C=CCS(=O)(=O)N1CC(CC)C1	711092833	571893129	/nfs/dbraw/zinc/89/31/29/571893129.db2.gz	LMLGRJATWDULEI-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
CC(=O)C(C(C)=O)=C(N)C(F)(F)F	100287702	571893260	/nfs/dbraw/zinc/89/32/60/571893260.db2.gz	RWGZTNHOYOYNII-UHFFFAOYSA-N	0	0	195.140	0.940	10	30		ACEERN
CN1[C@](C)(C#N)CC[C@]1(C)C(N)=O	39116518	571893315	/nfs/dbraw/zinc/89/33/15/571893315.db2.gz	IXCYBZCNYMLAJA-DTWKUNHWSA-N	0	0	181.239	0.238	10	30		ACEERN
CC(C)C#C[C@@](C)(O)[C@H](C)O	17555985	571893348	/nfs/dbraw/zinc/89/33/48/571893348.db2.gz	SLWRKDRIXIKFJZ-DTWKUNHWSA-N	0	0	156.225	0.778	10	30		ACEERN
COCCCC[C@](C)(O)C=O	686320851	571893410	/nfs/dbraw/zinc/89/34/10/571893410.db2.gz	GOEOFXDXJVXWED-QMMMGPOBSA-N	0	0	160.213	0.753	10	30		ACEERN
C=CCOC(=O)[C@@H](NC)C(C)(C)O	34599504	571893540	/nfs/dbraw/zinc/89/35/40/571893540.db2.gz	VJBKDCZUHJCLDW-SSDOTTSWSA-N	0	0	187.239	0.075	10	30		ACEERN
CNC(=O)O/N=C1/SCN=C1C	139113022	571893550	/nfs/dbraw/zinc/89/35/50/571893550.db2.gz	AIJYIGKSONHRGP-WEVVVXLNSA-N	0	0	187.224	0.821	10	30		ACEERN
CCC1=C(C)[C@H](C=O)NC1=O	39115598	571893557	/nfs/dbraw/zinc/89/35/57/571893557.db2.gz	KRGVWZYHVMCFSF-ZETCQYMHSA-N	0	0	153.181	0.410	10	30		ACEERN
C[C@@H](S)C(=O)N(C)CCCO	300762553	571893558	/nfs/dbraw/zinc/89/35/58/571893558.db2.gz	NDMOBZGQVCYNET-ZCFIWIBFSA-N	0	0	177.269	0.146	10	30		ACEERN
CC(C)NC(=O)CSCCC=O	300761902	571893708	/nfs/dbraw/zinc/89/37/08/571893708.db2.gz	MUVSGWBQIVXIMT-UHFFFAOYSA-N	0	0	189.280	0.833	10	30		ACEERN
COC[C@@H](C)[C@@H](C#N)OCCCO	234691578	571893752	/nfs/dbraw/zinc/89/37/52/571893752.db2.gz	YADGHMCECJCRSU-RKDXNWHRSA-N	0	0	187.239	0.560	10	30		ACEERN
CS(=O)(=O)OCCCCCCO	139146184	571893800	/nfs/dbraw/zinc/89/38/00/571893800.db2.gz	LRXHEKCCSHFDBN-UHFFFAOYSA-N	0	0	196.268	0.515	10	30		ACEERN
O=C([O-])C[N+](=O)Cc1ccc(O)cc1	687727427	571893874	/nfs/dbraw/zinc/89/38/74/571893874.db2.gz	WFERWVZHTKNFSG-BJMVGYQFSA-N	0	0	195.174	0.406	10	30		ACEERN
COC[C@@H](N)C(=O)CC#CC(C)(C)C	300762453	571893878	/nfs/dbraw/zinc/89/38/78/571893878.db2.gz	NYQDIQSVRPMJML-SECBINFHSA-N	0	0	197.278	0.969	10	30		ACEERN
Cn1nnnc1C#Cc1cccc(N)c1	687877357	571893890	/nfs/dbraw/zinc/89/38/90/571893890.db2.gz	PNRQZXXYRYEXID-UHFFFAOYSA-N	0	0	199.217	0.192	10	30		ACEERN
COC[C@@H](C)[C@@H](C#N)OCCO	234691611	571893899	/nfs/dbraw/zinc/89/38/99/571893899.db2.gz	JPYBJKPCLVACJB-HTQZYQBOSA-N	0	0	173.212	0.170	10	30		ACEERN
COC[C@](C)(C#N)O[C@@H](C)[C@@H](C)O	234691930	571893907	/nfs/dbraw/zinc/89/39/07/571893907.db2.gz	HXWUCAJNUIFARQ-VGMNWLOBSA-N	0	0	187.239	0.701	10	30		ACEERN
CCC1=NOC(=O)C1=C(C)N	39123947	571894013	/nfs/dbraw/zinc/89/40/13/571894013.db2.gz	COBNTUDWZKPPGF-GQCTYLIASA-N	0	0	154.169	0.542	10	30		ACEERN
C/C=C/c1cnc(C#N)c(N)[n+]1[O-]	687727234	571894185	/nfs/dbraw/zinc/89/41/85/571894185.db2.gz	SZVSTVVZBMVMER-NSCUHMNNSA-N	0	0	176.179	0.202	10	30		ACEERN
C=C[C@@H]([NH2+]CCC#CC)C(=O)[O-]	301051358	571898647	/nfs/dbraw/zinc/89/86/47/571898647.db2.gz	UICOLJUTAPOEEN-MRVPVSSYSA-N	0	0	167.208	0.629	10	30		ACEERN
C1=N[C@@]2(CO2)Cn2cccc21	39079910	571894403	/nfs/dbraw/zinc/89/44/03/571894403.db2.gz	DJNRVELJJDNYQH-QMMMGPOBSA-N	0	0	148.165	0.647	10	30		ACEERN
COC1(CC(NC2CC2)=[NH+]N)CCC1	234694535	571894421	/nfs/dbraw/zinc/89/44/21/571894421.db2.gz	HQWCNIRBCXQRDE-UHFFFAOYSA-N	0	0	197.282	0.970	10	30		ACEERN
C=CCCOCC[NH2+][C@H](C=C)C(=O)[O-]	301049882	571894629	/nfs/dbraw/zinc/89/46/29/571894629.db2.gz	SAJWANWCPRFRID-SECBINFHSA-N	0	0	199.250	0.808	10	30		ACEERN
N#CCC(=O)O[C@@H]1CCOC1	39089295	571894639	/nfs/dbraw/zinc/89/46/39/571894639.db2.gz	GCBFTNLAYWYMGX-ZCFIWIBFSA-N	0	0	155.153	0.232	10	30		ACEERN
C=C(C)[C@H]1CSCC(=O)N1	196398291	571894736	/nfs/dbraw/zinc/89/47/36/571894736.db2.gz	VTXQISKXTLAZKC-ZCFIWIBFSA-N	0	0	157.238	0.794	10	30		ACEERN
C/C=C\c1cnc(C#N)c(N)[n+]1[O-]	687727233	571895157	/nfs/dbraw/zinc/89/51/57/571895157.db2.gz	SZVSTVVZBMVMER-IHWYPQMZSA-N	0	0	176.179	0.202	10	30		ACEERN
CC#CCC[NH2+][C@H](COC)C(=O)[O-]	234693085	571895174	/nfs/dbraw/zinc/89/51/74/571895174.db2.gz	FTKCMYHITDBDSI-MRVPVSSYSA-N	0	0	185.223	0.089	10	30		ACEERN
COC[C@@H](C)CNC(=O)CCS	234694808	571895341	/nfs/dbraw/zinc/89/53/41/571895341.db2.gz	KNPMEIFCNNAGMO-ZETCQYMHSA-N	0	0	191.296	0.705	10	30		ACEERN
CN(C)C(=O)OCCC#N	39079055	571895352	/nfs/dbraw/zinc/89/53/52/571895352.db2.gz	ZFBGAJOWIKFQDN-UHFFFAOYSA-N	0	0	142.158	0.598	10	30		ACEERN
CC(C)(C)C(=O)C=C1NCCN1	39133052	571899722	/nfs/dbraw/zinc/89/97/22/571899722.db2.gz	XJMJXSADQYBTAF-UHFFFAOYSA-N	0	0	168.240	0.636	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](CC)CCCO	301050146	571895591	/nfs/dbraw/zinc/89/55/91/571895591.db2.gz	SDWRPUPDOUSXQV-MRVPVSSYSA-N	0	0	187.239	0.330	10	30		ACEERN
C=CCC[NH2+][C@H](COC)C(=O)[O-]	234694738	571895605	/nfs/dbraw/zinc/89/56/05/571895605.db2.gz	ITAWBOFWOZFNFU-SSDOTTSWSA-N	0	0	173.212	0.252	10	30		ACEERN
C=CCn1nncc1C(=O)OC	39058596	571895691	/nfs/dbraw/zinc/89/56/91/571895691.db2.gz	TTYVXZKBJOLIQJ-UHFFFAOYSA-N	0	0	167.168	0.251	10	30		ACEERN
N#C/C(=N/[O-])[C@@H]1C[N@@H+]2CC[C@H]1C2	39082134	571895705	/nfs/dbraw/zinc/89/57/05/571895705.db2.gz	BISDCBCGEPGMMY-YSONSXHQSA-N	0	0	165.196	0.292	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CCC(=O)CC1	301049887	571895775	/nfs/dbraw/zinc/89/57/75/571895775.db2.gz	SANHDRLJGLXSNL-VIFPVBQESA-N	0	0	197.234	0.379	10	30		ACEERN
CC1=COCCC1=O	39120735	571895777	/nfs/dbraw/zinc/89/57/77/571895777.db2.gz	AXEVUFZTYYJIND-UHFFFAOYSA-N	0	0	112.128	0.880	10	30		ACEERN
COC(=O)[C@@]12CC[C@]1(C#N)C2	39087655	571895784	/nfs/dbraw/zinc/89/57/84/571895784.db2.gz	VXGQZCWJTJSPSQ-SFYZADRCSA-N	0	0	151.165	0.853	10	30		ACEERN
CC(C)N(CCC#N)C(N)=S	39124602	571895809	/nfs/dbraw/zinc/89/58/09/571895809.db2.gz	BSRQFDOMTIMJHU-UHFFFAOYSA-N	0	0	171.269	0.854	10	30		ACEERN
C=C[C@@H](NCC1(CO)CC1)C(=O)OC	301049706	571895832	/nfs/dbraw/zinc/89/58/32/571895832.db2.gz	RTFSOBLCEDITKU-MRVPVSSYSA-N	0	0	199.250	0.076	10	30		ACEERN
C1=N[C@]2(CO2)Cn2cccc21	39079908	571895871	/nfs/dbraw/zinc/89/58/71/571895871.db2.gz	DJNRVELJJDNYQH-MRVPVSSYSA-N	0	0	148.165	0.647	10	30		ACEERN
N#CCC(=O)O[C@H]1CCOC1	39089296	571895888	/nfs/dbraw/zinc/89/58/88/571895888.db2.gz	GCBFTNLAYWYMGX-LURJTMIESA-N	0	0	155.153	0.232	10	30		ACEERN
CC1=C(N)CCC1=O	39118410	571896152	/nfs/dbraw/zinc/89/61/52/571896152.db2.gz	YWRFESVLUCUXGI-UHFFFAOYSA-N	0	0	111.144	0.582	10	30		ACEERN
C=C(C)[C@@H]1CSCC(=O)N1	196398284	571896164	/nfs/dbraw/zinc/89/61/64/571896164.db2.gz	VTXQISKXTLAZKC-LURJTMIESA-N	0	0	157.238	0.794	10	30		ACEERN
COC(=O)[C@]12CC[C@@]1(C#N)C2	39087656	571896244	/nfs/dbraw/zinc/89/62/44/571896244.db2.gz	VXGQZCWJTJSPSQ-JGVFFNPUSA-N	0	0	151.165	0.853	10	30		ACEERN
C=CCCOCC[NH2+][C@@H](C=C)C(=O)[O-]	301049883	571896316	/nfs/dbraw/zinc/89/63/16/571896316.db2.gz	SAJWANWCPRFRID-VIFPVBQESA-N	0	0	199.250	0.808	10	30		ACEERN
CC(=O)N1C/C(=N/O)C2(CC2)C1	39072289	571896334	/nfs/dbraw/zinc/89/63/34/571896334.db2.gz	KPMJIKXHPGBZRS-CLFYSBASSA-N	0	0	168.196	0.459	10	30		ACEERN
C=CCNCC(=O)c1ccc[nH]1	393336914	571896337	/nfs/dbraw/zinc/89/63/37/571896337.db2.gz	ILRYGRAVRYFYJA-UHFFFAOYSA-N	0	0	164.208	0.973	10	30		ACEERN
C=C[C@@H](O)CCCO	117296162	571900512	/nfs/dbraw/zinc/90/05/12/571900512.db2.gz	FFHWDEIIIAGQKO-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
O=c1ccnc(CS)[nH]1	8251253	571896572	/nfs/dbraw/zinc/89/65/72/571896572.db2.gz	KSMQYWLTDLMECI-UHFFFAOYSA-N	0	0	142.183	0.200	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)CCS	234699683	571896608	/nfs/dbraw/zinc/89/66/08/571896608.db2.gz	MORLVHIJZQNDPW-SSDOTTSWSA-N	0	0	191.296	0.800	10	30		ACEERN
C=C[C@H](CO)C[C@@H](OC)[C@H](O)C=C	210967399	571896660	/nfs/dbraw/zinc/89/66/60/571896660.db2.gz	RECNZXIMGMZPNN-IVZWLZJFSA-N	0	0	186.251	0.733	10	30		ACEERN
COC[C@H](C)CNC(=O)[C@@H](C)S	234698001	571896715	/nfs/dbraw/zinc/89/67/15/571896715.db2.gz	WDTCFSTZQZUKFS-RNFRBKRXSA-N	0	0	191.296	0.703	10	30		ACEERN
CCC(=O)C=C1NCCN1C(C)=O	39126255	571896731	/nfs/dbraw/zinc/89/67/31/571896731.db2.gz	PRRIFMCDUHBDGV-RMKNXTFCSA-N	0	0	182.223	0.259	10	30		ACEERN
C#CC[C@@H](C)N[C@H](C=C)C(=O)OC	301051304	571896750	/nfs/dbraw/zinc/89/67/50/571896750.db2.gz	UEAJOLCPKOCDCA-RKDXNWHRSA-N	0	0	181.235	0.715	10	30		ACEERN
COC[C@H]1O[C@@H]1C	39131745	571896855	/nfs/dbraw/zinc/89/68/55/571896855.db2.gz	AKHOMSOLYZQWKM-RFZPGFLSSA-N	0	0	102.133	0.420	10	30		ACEERN
C=C[C@H](NC[C@@H](O)CC)C(=O)OC	301050754	571896887	/nfs/dbraw/zinc/89/68/87/571896887.db2.gz	SRCDCNBPGZGXAA-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
CCC[C@@H]1O[C@@]1(C)C(N)=O	39132304	571896918	/nfs/dbraw/zinc/89/69/18/571896918.db2.gz	MERRAGNHMJFNPC-CAHLUQPWSA-N	0	0	143.186	0.429	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)CC[C@H](C)O	301051956	571896952	/nfs/dbraw/zinc/89/69/52/571896952.db2.gz	VEQMOZUCTWZXMD-JGVFFNPUSA-N	0	0	187.239	0.328	10	30		ACEERN
CC(C)OC(=O)ON	39132340	571896961	/nfs/dbraw/zinc/89/69/61/571896961.db2.gz	YCWXMZRUKFLHDX-UHFFFAOYSA-N	0	0	119.120	0.422	10	30		ACEERN
CC(C)[C@@H]1O[C@@]1(C#N)CO	39132078	571896971	/nfs/dbraw/zinc/89/69/71/571896971.db2.gz	UMJYYLQSMVZWHC-BQBZGAKWSA-N	0	0	141.170	0.296	10	30		ACEERN
C=C[C@@H]([NH2+]C1CC(OC)C1)C(=O)[O-]	301051935	571897012	/nfs/dbraw/zinc/89/70/12/571897012.db2.gz	VDGPALGAUAXLHK-KAVNDROISA-N	0	0	185.223	0.393	10	30		ACEERN
C[C@@]12OCCC[C@@H]1O2	39132223	571897020	/nfs/dbraw/zinc/89/70/20/571897020.db2.gz	JJVZBOXSJHPUQJ-WDSKDSINSA-N	0	0	114.144	0.912	10	30		ACEERN
C=C(C)C(=O)[C@@H]1O[C@@H]1C	39132194	571897086	/nfs/dbraw/zinc/89/70/86/571897086.db2.gz	JMOPFFVYEZISLL-IYSWYEEDSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO	301050907	571897146	/nfs/dbraw/zinc/89/71/46/571897146.db2.gz	SVWCYEKHFZDAAH-SFYZADRCSA-N	0	0	185.223	0.082	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](CCO)C(C)C	301051177	571897177	/nfs/dbraw/zinc/89/71/77/571897177.db2.gz	UCRURZMYCDOTIU-MRVPVSSYSA-N	0	0	187.239	0.328	10	30		ACEERN
C[C@]12C=CC(=O)[C@H]1O2	39131967	571897194	/nfs/dbraw/zinc/89/71/94/571897194.db2.gz	WRABBHOIGFTUBW-RITPCOANSA-N	0	0	110.112	0.283	10	30		ACEERN
C=C[C@H]([NH2+]Cc1cnn(C)c1)C(=O)[O-]	301050380	571897114	/nfs/dbraw/zinc/89/71/14/571897114.db2.gz	SIRQJSSTUFNMAM-QMMMGPOBSA-N	0	0	195.222	0.149	10	30		ACEERN
C=C[C@@H](NC[C@@H](O)CC)C(=O)OC	301050752	571897242	/nfs/dbraw/zinc/89/72/42/571897242.db2.gz	SRCDCNBPGZGXAA-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C(C)C(=O)[C@H]1O[C@@H]1C	39132196	571897265	/nfs/dbraw/zinc/89/72/65/571897265.db2.gz	JMOPFFVYEZISLL-VDTYLAMSSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C[C@H]([NH2+]Cc1ccncc1)C(=O)[O-]	301051990	571897273	/nfs/dbraw/zinc/89/72/73/571897273.db2.gz	VGFMRGJKABTAKI-VIFPVBQESA-N	0	0	192.218	0.810	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CCOC[C@H]1C	301051346	571897287	/nfs/dbraw/zinc/89/72/87/571897287.db2.gz	UHCBMYSKGLPFQC-RKDXNWHRSA-N	0	0	199.250	0.435	10	30		ACEERN
C=C[C@@H]([NH2+]CCCCOC)C(=O)[O-]	301050391	571897295	/nfs/dbraw/zinc/89/72/95/571897295.db2.gz	SJUNIKWYNJHKEZ-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)[C@H]1CCOC1)C(=O)[O-]	301050441	571897313	/nfs/dbraw/zinc/89/73/13/571897313.db2.gz	SMCTWEIUXNAHHE-VGMNWLOBSA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1CO	301050906	571897328	/nfs/dbraw/zinc/89/73/28/571897328.db2.gz	SVWCYEKHFZDAAH-JGVFFNPUSA-N	0	0	185.223	0.082	10	30		ACEERN
CNC(=O)C(=C(C)C)[N+](=O)[O-]	687806792	571897336	/nfs/dbraw/zinc/89/73/36/571897336.db2.gz	AKHJDDFBEYAZLI-UHFFFAOYSA-N	0	0	158.157	0.303	10	30		ACEERN
C=C(C)C(=O)[C@H]1O[C@H]1C	39132198	571897369	/nfs/dbraw/zinc/89/73/69/571897369.db2.gz	JMOPFFVYEZISLL-FSPLSTOPSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)[C@@H]1CCOC1)C(=O)[O-]	301050440	571897397	/nfs/dbraw/zinc/89/73/97/571897397.db2.gz	SMCTWEIUXNAHHE-HLTSFMKQSA-N	0	0	199.250	0.640	10	30		ACEERN
C#CC[C@H](C)N[C@@H](C=C)C(=O)OC	301051303	571897414	/nfs/dbraw/zinc/89/74/14/571897414.db2.gz	UEAJOLCPKOCDCA-IUCAKERBSA-N	0	0	181.235	0.715	10	30		ACEERN
COC[C@H](C)CNC(=O)[C@H](C)S	234698651	571897439	/nfs/dbraw/zinc/89/74/39/571897439.db2.gz	WDTCFSTZQZUKFS-RQJHMYQMSA-N	0	0	191.296	0.703	10	30		ACEERN
C#CC[C@@H](C)N[C@@H](C=C)C(=O)OC	301051301	571897441	/nfs/dbraw/zinc/89/74/41/571897441.db2.gz	UEAJOLCPKOCDCA-BDAKNGLRSA-N	0	0	181.235	0.715	10	30		ACEERN
NC(=O)C#Cc1ccc([N+](=O)[O-])o1	687727845	571897443	/nfs/dbraw/zinc/89/74/43/571897443.db2.gz	RBAPNCCJGVCCHJ-UHFFFAOYSA-N	0	0	180.119	0.025	10	30		ACEERN
CC[C@H]1O[C@]1(C#N)CO	39132085	571897452	/nfs/dbraw/zinc/89/74/52/571897452.db2.gz	YAPMGWCASRWLEB-PHDIDXHHSA-N	0	0	127.143	0.050	10	30		ACEERN
COC[C@H](C)[C@H](C#N)OCCCO	234695763	571897473	/nfs/dbraw/zinc/89/74/73/571897473.db2.gz	YADGHMCECJCRSU-IUCAKERBSA-N	0	0	187.239	0.560	10	30		ACEERN
C[C@]12OCCC[C@H]1O2	39132224	571897477	/nfs/dbraw/zinc/89/74/77/571897477.db2.gz	JJVZBOXSJHPUQJ-PHDIDXHHSA-N	0	0	114.144	0.912	10	30		ACEERN
COC[C@H](C)[C@@H](C#N)OCCCO	234700304	571897478	/nfs/dbraw/zinc/89/74/78/571897478.db2.gz	YADGHMCECJCRSU-DTWKUNHWSA-N	0	0	187.239	0.560	10	30		ACEERN
C=C(C)C(=O)[C@@H]1O[C@H]1C	39132195	571897501	/nfs/dbraw/zinc/89/75/01/571897501.db2.gz	JMOPFFVYEZISLL-CAHLUQPWSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C[C@H]([NH2+]CCC#CC)C(=O)[O-]	301051359	571897536	/nfs/dbraw/zinc/89/75/36/571897536.db2.gz	UICOLJUTAPOEEN-QMMMGPOBSA-N	0	0	167.208	0.629	10	30		ACEERN
C=C[C@H]([NH2+]CCCCOC)C(=O)[O-]	301050392	571897638	/nfs/dbraw/zinc/89/76/38/571897638.db2.gz	SJUNIKWYNJHKEZ-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1CO	301050905	571897641	/nfs/dbraw/zinc/89/76/41/571897641.db2.gz	SVWCYEKHFZDAAH-HTQZYQBOSA-N	0	0	185.223	0.082	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CCOC[C@@H]1C	301051344	571897666	/nfs/dbraw/zinc/89/76/66/571897666.db2.gz	UHCBMYSKGLPFQC-DTWKUNHWSA-N	0	0	199.250	0.435	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)[C@H]1CCOC1)C(=O)[O-]	301050439	571897711	/nfs/dbraw/zinc/89/77/11/571897711.db2.gz	SMCTWEIUXNAHHE-CIUDSAMLSA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+](CCC)CCO	301051025	571897705	/nfs/dbraw/zinc/89/77/05/571897705.db2.gz	TVNPVFDDJOMKIR-QMMMGPOBSA-N	0	0	187.239	0.330	10	30		ACEERN
CCC[C@H]1O[C@]1(C)C(N)=O	39132301	571897740	/nfs/dbraw/zinc/89/77/40/571897740.db2.gz	MERRAGNHMJFNPC-VDTYLAMSSA-N	0	0	143.186	0.429	10	30		ACEERN
C=C[C@@H]([NH2+]Cc1cnn(C)c1)C(=O)[O-]	301050379	571897755	/nfs/dbraw/zinc/89/77/55/571897755.db2.gz	SIRQJSSTUFNMAM-MRVPVSSYSA-N	0	0	195.222	0.149	10	30		ACEERN
COC[C@H](C)[C@H](C#N)OCCO	234695802	571897783	/nfs/dbraw/zinc/89/77/83/571897783.db2.gz	JPYBJKPCLVACJB-YUMQZZPRSA-N	0	0	173.212	0.170	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](C)CCO)C(=O)[O-]	301050667	571897795	/nfs/dbraw/zinc/89/77/95/571897795.db2.gz	SPAABRNWKOIBLR-YUMQZZPRSA-N	0	0	187.239	0.234	10	30		ACEERN
N#C[C@@]12O[C@@H]1CCCC2=O	39128766	571897799	/nfs/dbraw/zinc/89/77/99/571897799.db2.gz	GYRKRAQSULOTFT-RQJHMYQMSA-N	0	0	137.138	0.401	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)CC[C@@H](C)O	301051957	571897803	/nfs/dbraw/zinc/89/78/03/571897803.db2.gz	VEQMOZUCTWZXMD-SFYZADRCSA-N	0	0	187.239	0.328	10	30		ACEERN
CC(C)[C@H]1O[C@]1(C#N)CO	39132079	571897814	/nfs/dbraw/zinc/89/78/14/571897814.db2.gz	UMJYYLQSMVZWHC-RNFRBKRXSA-N	0	0	141.170	0.296	10	30		ACEERN
C1OC[C@]2(CC[C@H]3O[C@H]32)O1	39132033	571897836	/nfs/dbraw/zinc/89/78/36/571897836.db2.gz	KGLHLJLZXMSYAE-QYNIQEEDSA-N	0	0	142.154	0.291	10	30		ACEERN
C=C[C@H]([NH2+]CCC[C@@H](C)O)C(=O)[O-]	301051340	571897847	/nfs/dbraw/zinc/89/78/47/571897847.db2.gz	UGNNWILRLACPKF-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
CO/N=C1/C=CC(=O)C(F)=C1	39125628	571897858	/nfs/dbraw/zinc/89/78/58/571897858.db2.gz	SVFJGLFJHMUKHH-UITAMQMPSA-N	0	0	155.128	0.981	10	30		ACEERN
CCC[C@H]1O[C@@]1(C)C(N)=O	39132303	571897877	/nfs/dbraw/zinc/89/78/77/571897877.db2.gz	MERRAGNHMJFNPC-IYSWYEEDSA-N	0	0	143.186	0.429	10	30		ACEERN
CC[C@@H]1O[C@]1(C#N)CO	39132086	571897888	/nfs/dbraw/zinc/89/78/88/571897888.db2.gz	YAPMGWCASRWLEB-NTSWFWBYSA-N	0	0	127.143	0.050	10	30		ACEERN
CO[C@@]1(C)O[C@H]1C	39132265	571897935	/nfs/dbraw/zinc/89/79/35/571897935.db2.gz	OBOHTMMTRNVLSY-WHFBIAKZSA-N	0	0	102.133	0.768	10	30		ACEERN
CN(C)c1ccccc1N/C(N)=N/O	234260248	571897986	/nfs/dbraw/zinc/89/79/86/571897986.db2.gz	OJAMOPZPYJKQLC-UHFFFAOYSA-N	0	0	194.238	0.868	10	30		ACEERN
C=C[C@@H]([NH2+]Cc1ccncc1)C(=O)[O-]	301051989	571898006	/nfs/dbraw/zinc/89/80/06/571898006.db2.gz	VGFMRGJKABTAKI-SECBINFHSA-N	0	0	192.218	0.810	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1C[C@H](O)C1(C)C)C(=O)[O-]	301051655	571898046	/nfs/dbraw/zinc/89/80/46/571898046.db2.gz	UTGGFWZPSADKAB-FXQIFTODSA-N	0	0	199.250	0.375	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]1CO	301050908	571898051	/nfs/dbraw/zinc/89/80/51/571898051.db2.gz	SVWCYEKHFZDAAH-YUMQZZPRSA-N	0	0	185.223	0.082	10	30		ACEERN
CO[C@@]1(C)O[C@@H]1C	39132264	571898072	/nfs/dbraw/zinc/89/80/72/571898072.db2.gz	OBOHTMMTRNVLSY-UHNVWZDZSA-N	0	0	102.133	0.768	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1C[C@@H](O)C1(C)C)C(=O)[O-]	301051654	571898086	/nfs/dbraw/zinc/89/80/86/571898086.db2.gz	UTGGFWZPSADKAB-BIIVOSGPSA-N	0	0	199.250	0.375	10	30		ACEERN
C=CCOC(=O)N(C)CCCO	300763127	571898105	/nfs/dbraw/zinc/89/81/05/571898105.db2.gz	NKBXUEZFOLNNPG-UHFFFAOYSA-N	0	0	173.212	0.623	10	30		ACEERN
C=C[C@H]([NH2+]C1(C)CCOCC1)C(=O)[O-]	301050962	571898122	/nfs/dbraw/zinc/89/81/22/571898122.db2.gz	SYGZNISQRURACZ-QMMMGPOBSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](CCC)CCO	301051024	571898229	/nfs/dbraw/zinc/89/82/29/571898229.db2.gz	TVNPVFDDJOMKIR-MRVPVSSYSA-N	0	0	187.239	0.330	10	30		ACEERN
C#CC[C@H](C)N[C@H](C=C)C(=O)OC	301051302	571898256	/nfs/dbraw/zinc/89/82/56/571898256.db2.gz	UEAJOLCPKOCDCA-DTWKUNHWSA-N	0	0	181.235	0.715	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)CC[C@H](C)O	301051958	571898268	/nfs/dbraw/zinc/89/82/68/571898268.db2.gz	VEQMOZUCTWZXMD-YUMQZZPRSA-N	0	0	187.239	0.328	10	30		ACEERN
C=CC[C@@H](C)NCc1nnn(C)n1	235422988	571898296	/nfs/dbraw/zinc/89/82/96/571898296.db2.gz	DUXAVWNWBSFJBS-SSDOTTSWSA-N	0	0	181.243	0.264	10	30		ACEERN
CCC(=O)C(F)(F)[N+](=O)[O-]	39125590	571898324	/nfs/dbraw/zinc/89/83/24/571898324.db2.gz	YYDVIEHBVHOMML-UHFFFAOYSA-N	0	0	153.084	0.835	10	30		ACEERN
C=C[C@H]([NH2+]C1CC(OC)C1)C(=O)[O-]	301051936	571898362	/nfs/dbraw/zinc/89/83/62/571898362.db2.gz	VDGPALGAUAXLHK-RRQHEKLDSA-N	0	0	185.223	0.393	10	30		ACEERN
CC[C@H]1O[C@@]1(C#N)CO	39132082	571898398	/nfs/dbraw/zinc/89/83/98/571898398.db2.gz	YAPMGWCASRWLEB-RITPCOANSA-N	0	0	127.143	0.050	10	30		ACEERN
CO[C@]1(C)O[C@H]1C	39132267	571898406	/nfs/dbraw/zinc/89/84/06/571898406.db2.gz	OBOHTMMTRNVLSY-CRCLSJGQSA-N	0	0	102.133	0.768	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)[C@@H]1CCOC1)C(=O)[O-]	301050442	571898410	/nfs/dbraw/zinc/89/84/10/571898410.db2.gz	SMCTWEIUXNAHHE-YIZRAAEISA-N	0	0	199.250	0.640	10	30		ACEERN
C=C[C@H](Nn1cccc1)C(=O)OC	301051324	571898428	/nfs/dbraw/zinc/89/84/28/571898428.db2.gz	UFRKXHVAZOQTIQ-QMMMGPOBSA-N	0	0	180.207	0.759	10	30		ACEERN
C=C[C@@H](NC[C@H](O)CC)C(=O)OC	301050751	571898447	/nfs/dbraw/zinc/89/84/47/571898447.db2.gz	SRCDCNBPGZGXAA-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
CO[C@]1(C)O[C@@H]1C	39132266	571898483	/nfs/dbraw/zinc/89/84/83/571898483.db2.gz	OBOHTMMTRNVLSY-RFZPGFLSSA-N	0	0	102.133	0.768	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H](C)CCO)C(=O)[O-]	301050662	571898507	/nfs/dbraw/zinc/89/85/07/571898507.db2.gz	SPAABRNWKOIBLR-JGVFFNPUSA-N	0	0	187.239	0.234	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)CC[C@@H](C)O	301051955	571898510	/nfs/dbraw/zinc/89/85/10/571898510.db2.gz	VEQMOZUCTWZXMD-HTQZYQBOSA-N	0	0	187.239	0.328	10	30		ACEERN
CCOC(=O)N1C/C(=N\O)N=C1C	39128723	571898590	/nfs/dbraw/zinc/89/85/90/571898590.db2.gz	HMSQBXUYSDRENI-RMKNXTFCSA-N	0	0	185.183	0.665	10	30		ACEERN
COC[C@@H](C)CNC(=O)[C@H](C)S	234697286	571898592	/nfs/dbraw/zinc/89/85/92/571898592.db2.gz	WDTCFSTZQZUKFS-BQBZGAKWSA-N	0	0	191.296	0.703	10	30		ACEERN
N#Cc1nc2c([n+]([O-])c1N)CCCC2	687727383	571898604	/nfs/dbraw/zinc/89/86/04/571898604.db2.gz	UUQJNTBOZBUOMA-UHFFFAOYSA-N	0	0	190.206	0.048	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1C[C@H](O)C1(C)C)C(=O)[O-]	301051656	571898622	/nfs/dbraw/zinc/89/86/22/571898622.db2.gz	UTGGFWZPSADKAB-RNJXMRFFSA-N	0	0	199.250	0.375	10	30		ACEERN
CCC[C@@H]1O[C@]1(C)C(N)=O	39132302	571898672	/nfs/dbraw/zinc/89/86/72/571898672.db2.gz	MERRAGNHMJFNPC-FSPLSTOPSA-N	0	0	143.186	0.429	10	30		ACEERN
CCOC(=O)ON	39132337	571898676	/nfs/dbraw/zinc/89/86/76/571898676.db2.gz	BWKYYZVOHCBTNZ-UHFFFAOYSA-N	0	0	105.093	0.033	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CCOC[C@@H]1C	301051345	571898703	/nfs/dbraw/zinc/89/87/03/571898703.db2.gz	UHCBMYSKGLPFQC-IUCAKERBSA-N	0	0	199.250	0.435	10	30		ACEERN
CC[C@@H]1O[C@@]1(C#N)CO	39132083	571898706	/nfs/dbraw/zinc/89/87/06/571898706.db2.gz	YAPMGWCASRWLEB-WDSKDSINSA-N	0	0	127.143	0.050	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1C[C@@H](O)C1(C)C)C(=O)[O-]	301051657	571898711	/nfs/dbraw/zinc/89/87/11/571898711.db2.gz	UTGGFWZPSADKAB-XLPZGREQSA-N	0	0	199.250	0.375	10	30		ACEERN
N#C[C@]12O[C@H]1CCCC2=O	39128767	571898664	/nfs/dbraw/zinc/89/86/64/571898664.db2.gz	GYRKRAQSULOTFT-NKWVEPMBSA-N	0	0	137.138	0.401	10	30		ACEERN
CC(C)[C@@H]1O[C@]1(C#N)CO	39132081	571898764	/nfs/dbraw/zinc/89/87/64/571898764.db2.gz	UMJYYLQSMVZWHC-NKWVEPMBSA-N	0	0	141.170	0.296	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](C)CCO)C(=O)[O-]	301050664	571898807	/nfs/dbraw/zinc/89/88/07/571898807.db2.gz	SPAABRNWKOIBLR-SFYZADRCSA-N	0	0	187.239	0.234	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CCOC[C@H]1C	301051343	571898810	/nfs/dbraw/zinc/89/88/10/571898810.db2.gz	UHCBMYSKGLPFQC-BDAKNGLRSA-N	0	0	199.250	0.435	10	30		ACEERN
C=C[C@@H]([NH2+]C1(C)CCOCC1)C(=O)[O-]	301050961	571898858	/nfs/dbraw/zinc/89/88/58/571898858.db2.gz	SYGZNISQRURACZ-MRVPVSSYSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@@H]([NH2+]Cc1ccnn1C)C(=O)[O-]	301052861	571899048	/nfs/dbraw/zinc/89/90/48/571899048.db2.gz	WZULQTVUDQWHDO-MRVPVSSYSA-N	0	0	195.222	0.149	10	30		ACEERN
C#CCC(=O)NC[C@H](C)CCO	235420234	571899074	/nfs/dbraw/zinc/89/90/74/571899074.db2.gz	SILCQLRRLSCJBO-MRVPVSSYSA-N	0	0	169.224	0.144	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)CCSC	301052457	571899106	/nfs/dbraw/zinc/89/91/06/571899106.db2.gz	WFFRTIFMZKEHQU-ZETCQYMHSA-N	0	0	189.280	0.920	10	30		ACEERN
CC#CC[C@H](O)[C@](C)(O)CC	233959519	571899145	/nfs/dbraw/zinc/89/91/45/571899145.db2.gz	UBTHXPASGJVDDT-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
C=C[C@@H](NCCC#CC)C(=O)OC	301052843	571899156	/nfs/dbraw/zinc/89/91/56/571899156.db2.gz	WYBOQHRQKAJZKU-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CC[C@@H](OC)C1)C(=O)[O-]	301052521	571899157	/nfs/dbraw/zinc/89/91/57/571899157.db2.gz	WIZFYZHQXCVKSC-YIZRAAEISA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@@H]([NH2+][C@@]1(C)CCOC1)C(=O)[O-]	301052742	571899286	/nfs/dbraw/zinc/89/92/86/571899286.db2.gz	WTMYHMVSYVVWRA-APPZFPTMSA-N	0	0	185.223	0.394	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCCOC1)C(=O)[O-]	301052130	571899317	/nfs/dbraw/zinc/89/93/17/571899317.db2.gz	VNFFICNZWPQXLH-SFYZADRCSA-N	0	0	185.223	0.394	10	30		ACEERN
C#CCC[C@H](O)[C@](C)(O)CC	233959612	571899335	/nfs/dbraw/zinc/89/93/35/571899335.db2.gz	UNXXWOHZUJIONB-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCO[C@H](C)C1)C(=O)[O-]	301052397	571899348	/nfs/dbraw/zinc/89/93/48/571899348.db2.gz	WCGLOXCBXWOUQU-HLTSFMKQSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@H]([NH2+][C@]1(C)CCOC1)C(=O)[O-]	301052744	571899358	/nfs/dbraw/zinc/89/93/58/571899358.db2.gz	WTMYHMVSYVVWRA-IONNQARKSA-N	0	0	185.223	0.394	10	30		ACEERN
CC(Cc1cc(C)n[nH]1)=NN	39134125	571899376	/nfs/dbraw/zinc/89/93/76/571899376.db2.gz	OZMUAXPCVKEPBC-UITAMQMPSA-N	0	0	152.201	0.595	10	30		ACEERN
C[C@H](CCO)CNC(=O)CCS	235420563	571899401	/nfs/dbraw/zinc/89/94/01/571899401.db2.gz	OKRNQYNATYIPBK-SSDOTTSWSA-N	0	0	191.296	0.441	10	30		ACEERN
C=C(C[NH2+]C[C@@H](C)COC)C(=O)[O-]	234702140	571899438	/nfs/dbraw/zinc/89/94/38/571899438.db2.gz	JNKXMXMILIUBDP-SSDOTTSWSA-N	0	0	187.239	0.499	10	30		ACEERN
CC[C@@](C)(O)CC#C[C@H](C)O	17631089	571899579	/nfs/dbraw/zinc/89/95/79/571899579.db2.gz	NVPKYAUZNDCUSM-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](C)CN(C)C)C(=O)[O-]	301052168	571899581	/nfs/dbraw/zinc/89/95/81/571899581.db2.gz	VPWFRFYYLFPLOP-HTQZYQBOSA-N	0	0	186.255	0.165	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CCO[C@@H](C)C1)C(=O)[O-]	301052399	571899620	/nfs/dbraw/zinc/89/96/20/571899620.db2.gz	WCGLOXCBXWOUQU-YIZRAAEISA-N	0	0	199.250	0.783	10	30		ACEERN
C#CCN(CC#N)C(=O)N(C)C	300764612	571899622	/nfs/dbraw/zinc/89/96/22/571899622.db2.gz	OAOZJKKQMBVLLN-UHFFFAOYSA-N	0	0	165.196	0.127	10	30		ACEERN
CC(C)NC(=O)CSC[C@H]1CO1	300765220	571899688	/nfs/dbraw/zinc/89/96/88/571899688.db2.gz	OGXNITPAZYYXKB-SSDOTTSWSA-N	0	0	189.280	0.643	10	30		ACEERN
COC[C@@H](C)NC(=O)CCS	234703417	571899691	/nfs/dbraw/zinc/89/96/91/571899691.db2.gz	CJXBVNGDQQEPAY-ZCFIWIBFSA-N	0	0	177.269	0.457	10	30		ACEERN
C=C[C@H]([NH2+]CCSC)C(=O)[O-]	301052371	571899726	/nfs/dbraw/zinc/89/97/26/571899726.db2.gz	WBMHDSLUBDRDOS-LURJTMIESA-N	0	0	175.253	0.578	10	30		ACEERN
CC=CN=NC(=N[N+](=O)[O-])NCCC	687728291	571899846	/nfs/dbraw/zinc/89/98/46/571899846.db2.gz	NPBMBWAFASZXFC-UHFFFAOYSA-N	0	0	199.214	0.295	10	30		ACEERN
CCOC(=N)c1[nH]cnc1C#N	39133008	571899850	/nfs/dbraw/zinc/89/98/50/571899850.db2.gz	AQSVGYDJBWJQMJ-UHFFFAOYSA-N	0	0	164.168	0.643	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)CCSC	301052456	571899869	/nfs/dbraw/zinc/89/98/69/571899869.db2.gz	WFFRTIFMZKEHQU-SSDOTTSWSA-N	0	0	189.280	0.920	10	30		ACEERN
C[C@H]([C@@H]1C=CC(=O)C1)[N+](=O)[O-]	39134905	571899899	/nfs/dbraw/zinc/89/98/99/571899899.db2.gz	FVDBIMNTMUUDNY-PHDIDXHHSA-N	0	0	155.153	0.797	10	30		ACEERN
C=C[C@H]([NH2+][C@@]1(C)CCOC1)C(=O)[O-]	301052743	571899974	/nfs/dbraw/zinc/89/99/74/571899974.db2.gz	WTMYHMVSYVVWRA-CBAPKCEASA-N	0	0	185.223	0.394	10	30		ACEERN
C=CCNCc1ncc([N+](=O)[O-])n1C	687728271	571900040	/nfs/dbraw/zinc/90/00/40/571900040.db2.gz	CTKQYKBTWBEMBQ-UHFFFAOYSA-N	0	0	196.210	0.604	10	30		ACEERN
COC[C@H](C)N(C)C(=O)CCS	234703266	571900057	/nfs/dbraw/zinc/90/00/57/571900057.db2.gz	MORLVHIJZQNDPW-ZETCQYMHSA-N	0	0	191.296	0.800	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CC[C@H](OC)C1)C(=O)[O-]	301052520	571900085	/nfs/dbraw/zinc/90/00/85/571900085.db2.gz	WIZFYZHQXCVKSC-VGMNWLOBSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@H]([NH2+]CC(=C)Cl)C(=O)[O-]	301052859	571900444	/nfs/dbraw/zinc/90/04/44/571900444.db2.gz	WZQRJHXQEOVNPF-LURJTMIESA-N	0	0	175.615	0.968	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCO[C@@H](C)C1)C(=O)[O-]	301052396	571900138	/nfs/dbraw/zinc/90/01/38/571900138.db2.gz	WCGLOXCBXWOUQU-CIUDSAMLSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C(C)n1cnc2c(N)[n+]([O-])cnc21	687727969	571900146	/nfs/dbraw/zinc/90/01/46/571900146.db2.gz	DTWYVXOJOZYSMG-UHFFFAOYSA-N	0	0	191.194	0.138	10	30		ACEERN
C=C[C@@H](NCC(F)(F)F)C(=O)OC	301052753	571900195	/nfs/dbraw/zinc/90/01/95/571900195.db2.gz	WUEXCQXOYSAHQT-RXMQYKEDSA-N	0	0	197.156	0.866	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)CN(C)C)C(=O)[O-]	301052171	571900452	/nfs/dbraw/zinc/90/04/52/571900452.db2.gz	VPWFRFYYLFPLOP-YUMQZZPRSA-N	0	0	186.255	0.165	10	30		ACEERN
CCCNC(=O)Cn1cccc1C#N	124188462	571900317	/nfs/dbraw/zinc/90/03/17/571900317.db2.gz	SEYBZTKGOPLOQY-UHFFFAOYSA-N	0	0	191.234	0.886	10	30		ACEERN
NN=Cc1cnc2ccccc2n1	39134425	571900325	/nfs/dbraw/zinc/90/03/25/571900325.db2.gz	QJAPITNNBHKWAV-SDQBBNPISA-N	0	0	172.191	0.922	10	30		ACEERN
C#C[C@@H](O)CC(F)(F)F	122073947	571900377	/nfs/dbraw/zinc/90/03/77/571900377.db2.gz	PMUFAAZZOWAXCG-SCSAIBSYSA-N	0	0	138.088	0.933	10	30		ACEERN
CON(C)C[C@@H](C#N)CCC#N	393336997	571900491	/nfs/dbraw/zinc/90/04/91/571900491.db2.gz	JFSVIFHHCJTGMQ-MRVPVSSYSA-N	0	0	167.212	0.923	10	30		ACEERN
CON(C)C[C@H](C#N)CCC#N	393336998	571900625	/nfs/dbraw/zinc/90/06/25/571900625.db2.gz	JFSVIFHHCJTGMQ-QMMMGPOBSA-N	0	0	167.212	0.923	10	30		ACEERN
CCOC(=O)C(=CNC)C(C)=O	211459991	571901029	/nfs/dbraw/zinc/90/10/29/571901029.db2.gz	METWRWYFCCRGFV-ALCCZGGFSA-N	0	0	171.196	0.242	10	30		ACEERN
C=C[C@@H]([NH2+][C@H]1CCCOC1)C(=O)[O-]	301052129	571901036	/nfs/dbraw/zinc/90/10/36/571901036.db2.gz	VNFFICNZWPQXLH-JGVFFNPUSA-N	0	0	185.223	0.394	10	30		ACEERN
C=C[C@H](NCCC#CC)C(=O)OC	301052844	571900778	/nfs/dbraw/zinc/90/07/78/571900778.db2.gz	WYBOQHRQKAJZKU-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
C=C[C@H]([NH2+]Cc1ccnn1C)C(=O)[O-]	301052862	571900805	/nfs/dbraw/zinc/90/08/05/571900805.db2.gz	WZULQTVUDQWHDO-QMMMGPOBSA-N	0	0	195.222	0.149	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)[C@H](C)S	234702122	571900842	/nfs/dbraw/zinc/90/08/42/571900842.db2.gz	ZWQKBYLCJHBQED-RQJHMYQMSA-N	0	0	191.296	0.798	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCO[C@H](C)C1)C(=O)[O-]	301052398	571900847	/nfs/dbraw/zinc/90/08/47/571900847.db2.gz	WCGLOXCBXWOUQU-VGMNWLOBSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CC[C@H](OC)C1)C(=O)[O-]	301052518	571900911	/nfs/dbraw/zinc/90/09/11/571900911.db2.gz	WIZFYZHQXCVKSC-CIUDSAMLSA-N	0	0	199.250	0.783	10	30		ACEERN
C[C@H]([C@H]1C=CC(=O)C1)[N+](=O)[O-]	39134904	571901025	/nfs/dbraw/zinc/90/10/25/571901025.db2.gz	FVDBIMNTMUUDNY-RITPCOANSA-N	0	0	155.153	0.797	10	30		ACEERN
CC(=O)C(=C1CCCCN1)[N+](=O)[O-]	687728274	571901115	/nfs/dbraw/zinc/90/11/15/571901115.db2.gz	FLKCCKIUYMAKLO-FPLPWBNLSA-N	0	0	184.195	0.837	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](C)CN(C)C)C(=O)[O-]	301052169	571901167	/nfs/dbraw/zinc/90/11/67/571901167.db2.gz	VPWFRFYYLFPLOP-JGVFFNPUSA-N	0	0	186.255	0.165	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCCOC1)C(=O)[O-]	301052131	571901190	/nfs/dbraw/zinc/90/11/90/571901190.db2.gz	VNFFICNZWPQXLH-YUMQZZPRSA-N	0	0	185.223	0.394	10	30		ACEERN
C=CC[C@@H](C)[NH2+]C[C@@H](O)CC(=O)[O-]	235420159	571901253	/nfs/dbraw/zinc/90/12/53/571901253.db2.gz	ICESJQNDOCKDSY-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
C[C@@H]([C@@H]1C=CC(=O)C1)[N+](=O)[O-]	39134903	571901306	/nfs/dbraw/zinc/90/13/06/571901306.db2.gz	FVDBIMNTMUUDNY-NTSWFWBYSA-N	0	0	155.153	0.797	10	30		ACEERN
CN=C1C(C)(C)NNC1(C)C	39134024	571901460	/nfs/dbraw/zinc/90/14/60/571901460.db2.gz	CYRMZAOBPQDXER-UHFFFAOYSA-N	0	0	155.245	0.722	10	30		ACEERN
C#CCCC(=O)NC[C@H](C)CCO	235420355	571901472	/nfs/dbraw/zinc/90/14/72/571901472.db2.gz	WIIAQJXXENGMTR-SECBINFHSA-N	0	0	183.251	0.535	10	30		ACEERN
C#CC(C)(C)OCCC(N)=O	17625096	571901475	/nfs/dbraw/zinc/90/14/75/571901475.db2.gz	YMFZFFBTMVRNSU-UHFFFAOYSA-N	0	0	155.197	0.290	10	30		ACEERN
C=CC(=O)Cc1ncc[nH]1	39132622	571901528	/nfs/dbraw/zinc/90/15/28/571901528.db2.gz	ARINMKIWYIOVSS-UHFFFAOYSA-N	0	0	136.154	0.707	10	30		ACEERN
COCCCCCNC(=O)CS	234705830	571901543	/nfs/dbraw/zinc/90/15/43/571901543.db2.gz	CLODJNYBNGTAGA-UHFFFAOYSA-N	0	0	191.296	0.849	10	30		ACEERN
CCCN=NC(=N[N+](=O)[O-])NCC	687728325	571901590	/nfs/dbraw/zinc/90/15/90/571901590.db2.gz	WBOIYIWQGCRQHN-UHFFFAOYSA-N	0	0	187.203	0.129	10	30		ACEERN
C=CC[C@@H](C)[NH2+]C[C@H](O)CC(=O)[O-]	235420815	571901606	/nfs/dbraw/zinc/90/16/06/571901606.db2.gz	ICESJQNDOCKDSY-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
CC(=O)C(=C1CCCCN1)[N+](=O)[O-]	687728273	571901610	/nfs/dbraw/zinc/90/16/10/571901610.db2.gz	FLKCCKIUYMAKLO-BQYQJAHWSA-N	0	0	184.195	0.837	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)[C@@H](C)S	234701285	571901696	/nfs/dbraw/zinc/90/16/96/571901696.db2.gz	ZWQKBYLCJHBQED-RNFRBKRXSA-N	0	0	191.296	0.798	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)CN(C)C)C(=O)[O-]	301052170	571901709	/nfs/dbraw/zinc/90/17/09/571901709.db2.gz	VPWFRFYYLFPLOP-SFYZADRCSA-N	0	0	186.255	0.165	10	30		ACEERN
C=C[C@H](NCC(F)(F)F)C(=O)OC	301052754	571901753	/nfs/dbraw/zinc/90/17/53/571901753.db2.gz	WUEXCQXOYSAHQT-YFKPBYRVSA-N	0	0	197.156	0.866	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H]1CCCOC1)C(=O)[O-]	301052128	571901758	/nfs/dbraw/zinc/90/17/58/571901758.db2.gz	VNFFICNZWPQXLH-HTQZYQBOSA-N	0	0	185.223	0.394	10	30		ACEERN
C=C[C@@H]([NH2+]CCSC)C(=O)[O-]	301052372	571901774	/nfs/dbraw/zinc/90/17/74/571901774.db2.gz	WBMHDSLUBDRDOS-ZCFIWIBFSA-N	0	0	175.253	0.578	10	30		ACEERN
CC[C@](C)(C#N)OCCO	233959136	571901776	/nfs/dbraw/zinc/90/17/76/571901776.db2.gz	WMUZEVMGXFYNRA-SSDOTTSWSA-N	0	0	143.186	0.688	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CC[C@@H](OC)C1)C(=O)[O-]	301052519	571901817	/nfs/dbraw/zinc/90/18/17/571901817.db2.gz	WIZFYZHQXCVKSC-HLTSFMKQSA-N	0	0	199.250	0.783	10	30		ACEERN
COC[C@H](C)[C@@H](C#N)OCCO	234700342	571901875	/nfs/dbraw/zinc/90/18/75/571901875.db2.gz	JPYBJKPCLVACJB-JGVFFNPUSA-N	0	0	173.212	0.170	10	30		ACEERN
CC[C@](C)(O)C#CC[C@H](C)O	17640874	571901994	/nfs/dbraw/zinc/90/19/94/571901994.db2.gz	ISLBHMPOKYGRFZ-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
COC[C@H](C)N(C)C(=O)[C@H](C)S	234705357	571902084	/nfs/dbraw/zinc/90/20/84/571902084.db2.gz	ZWQKBYLCJHBQED-BQBZGAKWSA-N	0	0	191.296	0.798	10	30		ACEERN
C=C[C@@](C)(O)CC#C[C@@H](C)O	17631605	571902085	/nfs/dbraw/zinc/90/20/85/571902085.db2.gz	KTGLMJNETWOBIJ-RKDXNWHRSA-N	0	0	154.209	0.698	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@H](C(=O)[O-])C1CC1	235440325	571902247	/nfs/dbraw/zinc/90/22/47/571902247.db2.gz	CUGIWCXYVLVYBS-APPZFPTMSA-N	0	0	181.235	0.851	10	30		ACEERN
C=C[C@H]([NH2+]CCN(C)CC)C(=O)[O-]	301053182	571902252	/nfs/dbraw/zinc/90/22/52/571902252.db2.gz	XRUQHMSIQYMVSN-QMMMGPOBSA-N	0	0	186.255	0.167	10	30		ACEERN
C=C[C@@H]([NH2+][C@]1(C)CCCOC1)C(=O)[O-]	301052997	571902370	/nfs/dbraw/zinc/90/23/70/571902370.db2.gz	XHALRTNBWSAHTR-PSASIEDQSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C[NH2+]C[C@H](C)CCO)C(=O)[O-]	235425700	571902441	/nfs/dbraw/zinc/90/24/41/571902441.db2.gz	BWYNDRFWIHCRRV-SSDOTTSWSA-N	0	0	187.239	0.235	10	30		ACEERN
C=C[C@H](C#N)N1CCOCC1	39136733	571902471	/nfs/dbraw/zinc/90/24/71/571902471.db2.gz	BRTXWAUSXXUSJS-MRVPVSSYSA-N	0	0	152.197	0.397	10	30		ACEERN
C=C[C@@H]([NH2+]CCN(C)CC)C(=O)[O-]	301053181	571902474	/nfs/dbraw/zinc/90/24/74/571902474.db2.gz	XRUQHMSIQYMVSN-MRVPVSSYSA-N	0	0	186.255	0.167	10	30		ACEERN
C=C[C@@H](NC(C)(C)CO)C(=O)OC	301053076	571902529	/nfs/dbraw/zinc/90/25/29/571902529.db2.gz	XLZLAHFHMRTTQL-SSDOTTSWSA-N	0	0	187.239	0.075	10	30		ACEERN
CC(C)(CS)[C@@H]([NH3+])C(=O)[O-]	39135954	571902554	/nfs/dbraw/zinc/90/25/54/571902554.db2.gz	FQBOFJFMHAZEAN-BYPYZUCNSA-N	0	0	163.242	0.354	10	30		ACEERN
O=C[C@@H]1CC12C[C@H]2C=O	39147359	571902621	/nfs/dbraw/zinc/90/26/21/571902621.db2.gz	FPDHSTICPSYLCK-WABBHOIFSA-N	0	0	124.139	0.410	10	30		ACEERN
CC[C@H](C=O)NC(=O)OC	39147449	571902717	/nfs/dbraw/zinc/90/27/17/571902717.db2.gz	UPISTIXECZOUHJ-RXMQYKEDSA-N	0	0	145.158	0.320	10	30		ACEERN
CCNc1csc(N)n1	39136898	571902728	/nfs/dbraw/zinc/90/27/28/571902728.db2.gz	NBQSIMWGHYIJQB-UHFFFAOYSA-N	0	0	143.215	0.676	10	30		ACEERN
CCc1nc(N)cc(N)c1C#N	39136924	571902821	/nfs/dbraw/zinc/90/28/21/571902821.db2.gz	OSCRRFXYLNKOFX-UHFFFAOYSA-N	0	0	162.196	0.680	10	30		ACEERN
O=C[C@H]1CC12C[C@@H]2C=O	39147357	571902845	/nfs/dbraw/zinc/90/28/45/571902845.db2.gz	FPDHSTICPSYLCK-CQMSUOBXSA-N	0	0	124.139	0.410	10	30		ACEERN
O=S1(=O)OC(F)(F)[C@H]1F	39147595	571902961	/nfs/dbraw/zinc/90/29/61/571902961.db2.gz	YJNNOFQPQVJOEG-SFOWXEAESA-N	0	0	162.088	0.235	10	30		ACEERN
CC[C@H]1C[C@H](N(C)C(=O)CC#N)CO1	711133244	571902971	/nfs/dbraw/zinc/90/29/71/571902971.db2.gz	MWXAZBIUZPBOTN-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CC#C	235427266	571902974	/nfs/dbraw/zinc/90/29/74/571902974.db2.gz	LEHFNKKJYZIXNQ-SECBINFHSA-N	0	0	163.220	0.928	10	30		ACEERN
C=C[C@H]([NH2+][C@]1(C)CCCOC1)C(=O)[O-]	301052999	571902984	/nfs/dbraw/zinc/90/29/84/571902984.db2.gz	XHALRTNBWSAHTR-WCBMZHEXSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CCO	235439602	571903018	/nfs/dbraw/zinc/90/30/18/571903018.db2.gz	XXZLJKDVAHYMCD-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
C=C[C@H]([NH2+]CC1(O)CCC1)C(=O)[O-]	301053352	571903055	/nfs/dbraw/zinc/90/30/55/571903055.db2.gz	XXTZDVSXSZZUIM-ZETCQYMHSA-N	0	0	185.223	0.130	10	30		ACEERN
C=C[C@H]([NH2+][C@@]1(C)CCCOC1)C(=O)[O-]	301053000	571903540	/nfs/dbraw/zinc/90/35/40/571903540.db2.gz	XHALRTNBWSAHTR-WPRPVWTQSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCCS(=O)(=O)NC/C=C\C	711137905	571903543	/nfs/dbraw/zinc/90/35/43/571903543.db2.gz	SQVSUJZZEJODIP-HYXAFXHYSA-N	0	0	187.264	0.505	10	30		ACEERN
CC(C)(C#N)NC(=O)C(C)(C)[N+](=O)[O-]	687806946	571903109	/nfs/dbraw/zinc/90/31/09/571903109.db2.gz	YWJFSQRAPYDUSR-UHFFFAOYSA-N	0	0	199.210	0.460	10	30		ACEERN
NC(=O)[C@H](C=O)c1ccccc1	39136028	571903188	/nfs/dbraw/zinc/90/31/88/571903188.db2.gz	XIBUNFCZOXYQOD-MRVPVSSYSA-N	0	0	163.176	0.454	10	30		ACEERN
N#CCSc1ccnc(=O)[nH]1	22755417	571903258	/nfs/dbraw/zinc/90/32/58/571903258.db2.gz	VUQIXRVEXPFHLB-UHFFFAOYSA-N	0	0	167.193	0.386	10	30		ACEERN
C=C[C@@H]([NH2+]CC(C)(C)CO)C(=O)[O-]	301053074	571903314	/nfs/dbraw/zinc/90/33/14/571903314.db2.gz	XLMWFUVNCSRAHV-SSDOTTSWSA-N	0	0	187.239	0.234	10	30		ACEERN
COCCCCNC(=O)[C@H](C)S	234711893	571903318	/nfs/dbraw/zinc/90/33/18/571903318.db2.gz	JLYWXUQMJVQRQT-ZETCQYMHSA-N	0	0	191.296	0.848	10	30		ACEERN
COC(=O)NC(C)(C)C=O	39147447	571903558	/nfs/dbraw/zinc/90/35/58/571903558.db2.gz	NPOURYSQPGNNPS-UHFFFAOYSA-N	0	0	145.158	0.320	10	30		ACEERN
Cc1cc(C#N)cc(NCC(N)=O)n1	157563515	571903363	/nfs/dbraw/zinc/90/33/63/571903363.db2.gz	JBQKXALNZIRMAJ-UHFFFAOYSA-N	0	0	190.206	0.159	10	30		ACEERN
C[C@@H](C#N)N1CCN2C(=O)CC[C@@H]2C1	123475516	571903369	/nfs/dbraw/zinc/90/33/69/571903369.db2.gz	OCJJXQBIMVUURV-DTWKUNHWSA-N	0	0	193.250	0.205	10	30		ACEERN
C=C[C@H]([NH2+]CC(C)(C)CO)C(=O)[O-]	301053075	571903562	/nfs/dbraw/zinc/90/35/62/571903562.db2.gz	XLMWFUVNCSRAHV-ZETCQYMHSA-N	0	0	187.239	0.234	10	30		ACEERN
CCC(=O)NC(=O)NCCS	39139400	571903436	/nfs/dbraw/zinc/90/34/36/571903436.db2.gz	VPTXEJMUNDFZFF-UHFFFAOYSA-N	0	0	176.241	0.152	10	30		ACEERN
NC(=O)N/C=C1/CCSC1=O	39147804	571903458	/nfs/dbraw/zinc/90/34/58/571903458.db2.gz	RRIWAMGHQJSTTN-ARJAWSKDSA-N	0	0	172.209	0.202	10	30		ACEERN
CC[C@@H]1C[C@@H](N(C)C(=O)CC#N)CO1	711133245	571903966	/nfs/dbraw/zinc/90/39/66/571903966.db2.gz	MWXAZBIUZPBOTN-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C[C@@H](C#N)N1CCOCC1	39136732	571903785	/nfs/dbraw/zinc/90/37/85/571903785.db2.gz	BRTXWAUSXXUSJS-QMMMGPOBSA-N	0	0	152.197	0.397	10	30		ACEERN
C=C[C@H]1[C@@H](C=O)OC(=O)[C@H]1C	39147514	571903841	/nfs/dbraw/zinc/90/38/41/571903841.db2.gz	RPWUAPFRCWYCAH-RRKCRQDMSA-N	0	0	154.165	0.549	10	30		ACEERN
C#CCCS(=O)(=O)NC/C=C/C	711137901	571903850	/nfs/dbraw/zinc/90/38/50/571903850.db2.gz	SQVSUJZZEJODIP-HWKANZROSA-N	0	0	187.264	0.505	10	30		ACEERN
C=C[C@@H]([NH2+]CC1(O)CCC1)C(=O)[O-]	301053351	571903872	/nfs/dbraw/zinc/90/38/72/571903872.db2.gz	XXTZDVSXSZZUIM-SSDOTTSWSA-N	0	0	185.223	0.130	10	30		ACEERN
C/N=C(/C(N)=O)c1ccccc1	39136015	571903898	/nfs/dbraw/zinc/90/38/98/571903898.db2.gz	CZWGOBHKVJFFBY-DHZHZOJOSA-N	0	0	162.192	0.591	10	30		ACEERN
C[C@H](C#N)N1CCN2C(=O)CC[C@@H]2C1	123475687	571903926	/nfs/dbraw/zinc/90/39/26/571903926.db2.gz	OCJJXQBIMVUURV-RKDXNWHRSA-N	0	0	193.250	0.205	10	30		ACEERN
CC(C)(CS)[C@H]([NH3+])C(=O)[O-]	39135953	571904007	/nfs/dbraw/zinc/90/40/07/571904007.db2.gz	FQBOFJFMHAZEAN-SCSAIBSYSA-N	0	0	163.242	0.354	10	30		ACEERN
CC[C@](C)(C(=O)[O-])[N+](O)=NOC	687728161	571904031	/nfs/dbraw/zinc/90/40/31/571904031.db2.gz	POXKCSZUFZHRNB-ZCFIWIBFSA-O	0	0	177.180	0.085	10	30		ACEERN
C=C[C@H](NC(C)(C)CO)C(=O)OC	301053077	571904032	/nfs/dbraw/zinc/90/40/32/571904032.db2.gz	XLZLAHFHMRTTQL-ZETCQYMHSA-N	0	0	187.239	0.075	10	30		ACEERN
COCCCCNC(=O)[C@@H](C)S	234710809	571904068	/nfs/dbraw/zinc/90/40/68/571904068.db2.gz	JLYWXUQMJVQRQT-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
[NH3+][C@@H](CCCCS)C(=O)[O-]	39136166	571904101	/nfs/dbraw/zinc/90/41/01/571904101.db2.gz	HBMWPJLCTYKAGL-YFKPBYRVSA-N	0	0	163.242	0.498	10	30		ACEERN
C=CCS(=O)(=O)N[C@]1(C)C[C@H]1C	711138144	571904248	/nfs/dbraw/zinc/90/42/48/571904248.db2.gz	VZMDLUKGUFEKIB-HTQZYQBOSA-N	0	0	189.280	0.890	10	30		ACEERN
N#CCCCC#CCO	39147352	571904373	/nfs/dbraw/zinc/90/43/73/571904373.db2.gz	DPPAXROPUQULFK-UHFFFAOYSA-N	0	0	123.155	0.676	10	30		ACEERN
CC(=NO)C(C)(C)NO	394469380	571904384	/nfs/dbraw/zinc/90/43/84/571904384.db2.gz	DPAMIRDQDRAUKA-UHFFFAOYSA-N	0	0	132.163	0.594	10	30		ACEERN
NC(=O)[C@@H](C=O)c1ccccc1	39136029	571904399	/nfs/dbraw/zinc/90/43/99/571904399.db2.gz	XIBUNFCZOXYQOD-QMMMGPOBSA-N	0	0	163.176	0.454	10	30		ACEERN
C[C@H](CCO)NC(=O)CCS	235439944	571904421	/nfs/dbraw/zinc/90/44/21/571904421.db2.gz	VGXZAJHCOCVCQJ-ZCFIWIBFSA-N	0	0	177.269	0.193	10	30		ACEERN
CCOC(N)=C(C)C(C)=O	211951103	571904439	/nfs/dbraw/zinc/90/44/39/571904439.db2.gz	IGTGSLBWGVJANB-ALCCZGGFSA-N	0	0	143.186	0.802	10	30		ACEERN
CC[C@](C)(O)C#CC[C@@H](C)O	17640871	571904440	/nfs/dbraw/zinc/90/44/40/571904440.db2.gz	ISLBHMPOKYGRFZ-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
Cc1nnc(NC(=O)CS)s1	8701496	571904443	/nfs/dbraw/zinc/90/44/43/571904443.db2.gz	NJKBXWLSZHUWDH-UHFFFAOYSA-N	0	0	189.265	0.715	10	30		ACEERN
CC[C@@](C)(C(=O)[O-])[N+](O)=NOC	687728160	571904497	/nfs/dbraw/zinc/90/44/97/571904497.db2.gz	POXKCSZUFZHRNB-LURJTMIESA-O	0	0	177.180	0.085	10	30		ACEERN
CC(C)Cc1c[n+]([O-])c(N)c(C#N)n1	687728754	571904500	/nfs/dbraw/zinc/90/45/00/571904500.db2.gz	GIFUFOLMOPOTTI-UHFFFAOYSA-N	0	0	192.222	0.367	10	30		ACEERN
C=CCS(=O)(=O)N[C@@]1(C)C[C@H]1C	711138150	571905267	/nfs/dbraw/zinc/90/52/67/571905267.db2.gz	VZMDLUKGUFEKIB-SFYZADRCSA-N	0	0	189.280	0.890	10	30		ACEERN
N#CC(=O)c1cccnc1	100305751	571904570	/nfs/dbraw/zinc/90/45/70/571904570.db2.gz	XCKSIMSXRSCOTK-UHFFFAOYSA-N	0	0	132.122	0.788	10	30		ACEERN
C=CCNC(N=NCCC)=N[N+](=O)[O-]	687728335	571904621	/nfs/dbraw/zinc/90/46/21/571904621.db2.gz	XVMOOZLZNLHDIT-UHFFFAOYSA-N	0	0	199.214	0.295	10	30		ACEERN
C=CC[C@H](C)[NH2+][C@@H](COC)C(=O)[O-]	234718329	571904684	/nfs/dbraw/zinc/90/46/84/571904684.db2.gz	KFPLKSGMAGCXRH-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
Cc1cnc(=O)[nH]c1SCC#N	22755824	571904752	/nfs/dbraw/zinc/90/47/52/571904752.db2.gz	QTEXKJNUGDKWLY-UHFFFAOYSA-N	0	0	181.220	0.694	10	30		ACEERN
COC[C@]1(OC)C=CC(=O)CC1	39168362	571904768	/nfs/dbraw/zinc/90/47/68/571904768.db2.gz	HTQSVQYSTRTBBE-VIFPVBQESA-N	0	0	170.208	0.937	10	30		ACEERN
Cn1ccc(N=[N+]=[N-])nc1=O	39168108	571904772	/nfs/dbraw/zinc/90/47/72/571904772.db2.gz	AMIRLWZUPXMIMB-UHFFFAOYSA-N	0	0	151.129	0.722	10	30		ACEERN
COC(=O)[C@H]1CC[C@@H](O)C[C@@H]1C#N	39168631	571904802	/nfs/dbraw/zinc/90/48/02/571904802.db2.gz	HMVAESGFJWKYGO-PRJMDXOYSA-N	0	0	183.207	0.460	10	30		ACEERN
C=C(C[NH2+]CCCCOC)C(=O)[O-]	234716668	571904808	/nfs/dbraw/zinc/90/48/08/571904808.db2.gz	NKPDCPUUPCTHRE-UHFFFAOYSA-N	0	0	187.239	0.643	10	30		ACEERN
O=C(CS)Nc1nncs1	8701507	571904838	/nfs/dbraw/zinc/90/48/38/571904838.db2.gz	VXGXZTGQSPEYCL-UHFFFAOYSA-N	0	0	175.238	0.406	10	30		ACEERN
COCCCCNC(=O)CCS	234708683	571904850	/nfs/dbraw/zinc/90/48/50/571904850.db2.gz	RXHJWGHXBSHBDS-UHFFFAOYSA-N	0	0	191.296	0.849	10	30		ACEERN
C=CCS(=O)(=O)NC1CSC1	711136671	571904863	/nfs/dbraw/zinc/90/48/63/571904863.db2.gz	AEPRBNJAXBKSKG-UHFFFAOYSA-N	0	0	193.293	0.207	10	30		ACEERN
N#C[C@H](C=O)Cc1cccnc1	8699945	571904898	/nfs/dbraw/zinc/90/48/98/571904898.db2.gz	RLAHVWISADDSMD-SECBINFHSA-N	0	0	160.176	0.963	10	30		ACEERN
C#C[C@@H](C)N[C@H](C=C)C(=O)OC	300767595	571904939	/nfs/dbraw/zinc/90/49/39/571904939.db2.gz	AACYGUYEICSCHR-HTQZYQBOSA-N	0	0	167.208	0.325	10	30		ACEERN
C#C[C@H](C)N[C@@H](C=C)C(=O)OC	300767598	571905112	/nfs/dbraw/zinc/90/51/12/571905112.db2.gz	AACYGUYEICSCHR-YUMQZZPRSA-N	0	0	167.208	0.325	10	30		ACEERN
C=CCO[C@@H]1C=CC(=O)CO1	39184680	571905113	/nfs/dbraw/zinc/90/51/13/571905113.db2.gz	XLZVAAJLMWGNPK-QMMMGPOBSA-N	0	0	154.165	0.671	10	30		ACEERN
C=CCS(=O)(=O)N[C@@]1(C)C[C@@H]1C	711138155	571905131	/nfs/dbraw/zinc/90/51/31/571905131.db2.gz	VZMDLUKGUFEKIB-YUMQZZPRSA-N	0	0	189.280	0.890	10	30		ACEERN
C#CCC[C@@H](NN)c1cc(C)n(C)n1	300769359	571905161	/nfs/dbraw/zinc/90/51/61/571905161.db2.gz	PSVUJZDSDZEGGV-SECBINFHSA-N	0	0	192.266	0.646	10	30		ACEERN
O=C1CCC2=CC(=O)C3(CC3)CN12	39168484	571905211	/nfs/dbraw/zinc/90/52/11/571905211.db2.gz	JTVGHWZOPOIHPH-UHFFFAOYSA-N	0	0	177.203	0.856	10	30		ACEERN
COC[C@@]1(OC)C=CC(=O)CC1	39168361	571905216	/nfs/dbraw/zinc/90/52/16/571905216.db2.gz	HTQSVQYSTRTBBE-SECBINFHSA-N	0	0	170.208	0.937	10	30		ACEERN
C=CCS(=O)(=O)N[C@]1(C)C[C@@H]1C	711138145	571905222	/nfs/dbraw/zinc/90/52/22/571905222.db2.gz	VZMDLUKGUFEKIB-JGVFFNPUSA-N	0	0	189.280	0.890	10	30		ACEERN
N#CC(=O)c1ccccn1	100305684	571905307	/nfs/dbraw/zinc/90/53/07/571905307.db2.gz	XYJQTXWRLKINIE-UHFFFAOYSA-N	0	0	132.122	0.788	10	30		ACEERN
C=CCO[C@H]1C=CC(=O)CO1	39184681	571905477	/nfs/dbraw/zinc/90/54/77/571905477.db2.gz	XLZVAAJLMWGNPK-MRVPVSSYSA-N	0	0	154.165	0.671	10	30		ACEERN
C=C[C@](C)(O)[C@H](C)CCO	39168081	571905543	/nfs/dbraw/zinc/90/55/43/571905543.db2.gz	GXXZXEBLLMJXIF-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
COC(N)=CC(C)=O	211876362	571905553	/nfs/dbraw/zinc/90/55/53/571905553.db2.gz	JARVIBHVJGYPGL-HYXAFXHYSA-N	0	0	115.132	0.022	10	30		ACEERN
C#C[C@H](NN)c1ccoc1CC	234261670	571905574	/nfs/dbraw/zinc/90/55/74/571905574.db2.gz	BNTLYBUHKIEKMH-QMMMGPOBSA-N	0	0	164.208	0.980	10	30		ACEERN
CC[C@@H]1C[C@H](N(C)C(=O)CC#N)CO1	711133243	571905621	/nfs/dbraw/zinc/90/56/21/571905621.db2.gz	MWXAZBIUZPBOTN-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C(CCCC[N+](=O)[O-])C(N)=O	687728811	571905661	/nfs/dbraw/zinc/90/56/61/571905661.db2.gz	KGYBPUONRQZOTD-UHFFFAOYSA-N	0	0	172.184	0.475	10	30		ACEERN
CCNC(=O)CSC[C@@H]1CO1	300767920	571905665	/nfs/dbraw/zinc/90/56/65/571905665.db2.gz	PDTNVBGBNMPUIO-LURJTMIESA-N	0	0	175.253	0.255	10	30		ACEERN
N#CC/C=C\C/C(N)=N\O	211951333	571905698	/nfs/dbraw/zinc/90/56/98/571905698.db2.gz	HJCGATGMRFJTMM-UPHRSURJSA-N	0	0	139.158	0.593	10	30		ACEERN
COC(=O)N1[C@H]2CC[C@@H]1C=C[C@H]2C=O	39168952	571905716	/nfs/dbraw/zinc/90/57/16/571905716.db2.gz	QFVMKXXPWDXPQC-CIUDSAMLSA-N	0	0	195.218	0.971	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CC[C@H](O)C1)C(=O)[O-]	300768415	571905735	/nfs/dbraw/zinc/90/57/35/571905735.db2.gz	AHCXFMHCBBGAEU-CIUDSAMLSA-N	0	0	199.250	0.376	10	30		ACEERN
C[C@H](CC#N)NCc1ccncn1	235431931	571905766	/nfs/dbraw/zinc/90/57/66/571905766.db2.gz	SMBVFUCULXOVTE-MRVPVSSYSA-N	0	0	176.223	0.868	10	30		ACEERN
C[C@@]1(O)C=CC(=O)C1	39167961	571905850	/nfs/dbraw/zinc/90/58/50/571905850.db2.gz	WJLCIMIDDHOLGX-ZCFIWIBFSA-N	0	0	112.128	0.266	10	30		ACEERN
COC(=O)[C@]1(C#N)CCCN1C	39115849	571905923	/nfs/dbraw/zinc/90/59/23/571905923.db2.gz	DXSOACZRVREKMX-MRVPVSSYSA-N	0	0	168.196	0.147	10	30		ACEERN
Cc1cc(C#N)cc(-n2cncn2)n1	157606226	571905977	/nfs/dbraw/zinc/90/59/77/571905977.db2.gz	JTPPLAGPBUUCIB-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@@H](COC)C(=O)[O-]	234718006	571905998	/nfs/dbraw/zinc/90/59/98/571905998.db2.gz	WMIORGDGABDKFR-YUMQZZPRSA-N	0	0	185.223	0.087	10	30		ACEERN
COCCOc1ncc(C#N)cc1N	234716903	571906018	/nfs/dbraw/zinc/90/60/18/571906018.db2.gz	YXQRQXMOHUUOBT-UHFFFAOYSA-N	0	0	193.206	0.561	10	30		ACEERN
C=C1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@H]12	36372644	571906037	/nfs/dbraw/zinc/90/60/37/571906037.db2.gz	OLCIZLOAWWJWJM-BWZBUEFSSA-N	0	0	186.207	0.411	10	30		ACEERN
C=C1C(=O)C[C@@H]2CC(=O)OC[C@H]12	39168266	571906360	/nfs/dbraw/zinc/90/63/60/571906360.db2.gz	QBUJXQRZTIAEJG-RNFRBKRXSA-N	0	0	166.176	0.695	10	30		ACEERN
Cc1cc(C#N)cc(OCCO)n1	157607195	571906058	/nfs/dbraw/zinc/90/60/58/571906058.db2.gz	LGZDJJBLYBFAFO-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
C=C[C@H](C)[NH2+][C@@H](COC)C(=O)[O-]	234717906	571906071	/nfs/dbraw/zinc/90/60/71/571906071.db2.gz	JJBGTGZBCARPEA-BQBZGAKWSA-N	0	0	173.212	0.250	10	30		ACEERN
C=C[C@@H]([NH2+]CCn1ccnc1)C(=O)[O-]	300768467	571906072	/nfs/dbraw/zinc/90/60/72/571906072.db2.gz	AIZLYHLHYKKQOM-MRVPVSSYSA-N	0	0	195.222	0.112	10	30		ACEERN
CCNC(=O)CSC[C@H]1CO1	300767923	571906145	/nfs/dbraw/zinc/90/61/45/571906145.db2.gz	PDTNVBGBNMPUIO-ZCFIWIBFSA-N	0	0	175.253	0.255	10	30		ACEERN
C#C[C@H](C)N[C@H](C=C)C(=O)OC	300767596	571906152	/nfs/dbraw/zinc/90/61/52/571906152.db2.gz	AACYGUYEICSCHR-JGVFFNPUSA-N	0	0	167.208	0.325	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)[C@H](C)CO	300769168	571906155	/nfs/dbraw/zinc/90/61/55/571906155.db2.gz	AMZAPRIFKZRXPA-HTQZYQBOSA-N	0	0	187.239	0.027	10	30		ACEERN
O=C1CCCCC1=NO	394564867	571906171	/nfs/dbraw/zinc/90/61/71/571906171.db2.gz	IEGRLEZDTRNPRH-UHFFFAOYSA-N	0	0	127.143	0.960	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@@H](C)CO	300769174	571906250	/nfs/dbraw/zinc/90/62/50/571906250.db2.gz	AMZAPRIFKZRXPA-YUMQZZPRSA-N	0	0	187.239	0.027	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CC[C@@H](O)C1)C(=O)[O-]	300768418	571906285	/nfs/dbraw/zinc/90/62/85/571906285.db2.gz	AHCXFMHCBBGAEU-YIZRAAEISA-N	0	0	199.250	0.376	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)[C@H](C)CO	300769172	571906489	/nfs/dbraw/zinc/90/64/89/571906489.db2.gz	AMZAPRIFKZRXPA-SFYZADRCSA-N	0	0	187.239	0.027	10	30		ACEERN
CC(=O)Nc1ccsc1C=NN	379317245	571906698	/nfs/dbraw/zinc/90/66/98/571906698.db2.gz	DYFMDHODHLWDRP-UHFFFAOYSA-N	0	0	183.236	0.999	10	30		ACEERN
C#C[C@H](O)CC=C	36466037	571906808	/nfs/dbraw/zinc/90/68/08/571906808.db2.gz	HRTFZVSJWXOSIX-LURJTMIESA-N	0	0	96.129	0.557	10	30		ACEERN
O=C1CCCC/C1=N\O	39189859	571906816	/nfs/dbraw/zinc/90/68/16/571906816.db2.gz	IEGRLEZDTRNPRH-FNORWQNLSA-N	0	0	127.143	0.960	10	30		ACEERN
CC(=O)/C=C/[C@H]1O[C@@H](C)OC[C@H]1O	39185246	571906884	/nfs/dbraw/zinc/90/68/84/571906884.db2.gz	WIYYSJAEAYWKMV-IYYSROKISA-N	0	0	186.207	0.254	10	30		ACEERN
CC[C@@H](O)/C=C\C(=O)C(=O)OC	213740650	571907059	/nfs/dbraw/zinc/90/70/59/571907059.db2.gz	DMDPQBCPTQHGHX-WWVFMHICSA-N	0	0	172.180	0.056	10	30		ACEERN
O=CCCc1ccc2nccn2n1	39184990	571907090	/nfs/dbraw/zinc/90/70/90/571907090.db2.gz	VOFDDJLJHOVNDA-UHFFFAOYSA-N	0	0	175.191	0.861	10	30		ACEERN
C[C@H](CC#N)NCc1cccnn1	235431900	571907160	/nfs/dbraw/zinc/90/71/60/571907160.db2.gz	FPZKZNMVNODWCO-MRVPVSSYSA-N	0	0	176.223	0.868	10	30		ACEERN
CC[C@@H](S)C=O	39193455	571907515	/nfs/dbraw/zinc/90/75/15/571907515.db2.gz	AKLOIDCXSWPTQW-SCSAIBSYSA-N	0	0	104.174	0.894	10	30		ACEERN
CCOC(=O)C#C[C@H](O)C(C)(C)C	36456072	571907314	/nfs/dbraw/zinc/90/73/14/571907314.db2.gz	NNHOXDWVMFYGOG-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
C#CCC[C@H](NN)c1cc(C)n(C)n1	300769360	571907333	/nfs/dbraw/zinc/90/73/33/571907333.db2.gz	PSVUJZDSDZEGGV-VIFPVBQESA-N	0	0	192.266	0.646	10	30		ACEERN
C1CC(=NO[C@@H]2CCOC2)CO1	379318289	571907519	/nfs/dbraw/zinc/90/75/19/571907519.db2.gz	KGUAOHBKHXMQIW-MRVPVSSYSA-N	0	0	171.196	0.568	10	30		ACEERN
CC(=O)Nc1ccc(C=NN)s1	379321639	571907357	/nfs/dbraw/zinc/90/73/57/571907357.db2.gz	DFVHGXXMNIMCLC-UHFFFAOYSA-N	0	0	183.236	0.999	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C=C)C(=O)OC	300767597	571907388	/nfs/dbraw/zinc/90/73/88/571907388.db2.gz	AACYGUYEICSCHR-SFYZADRCSA-N	0	0	167.208	0.325	10	30		ACEERN
C#CCCCN1C(=O)CCC[C@@H]1O	36438205	571907416	/nfs/dbraw/zinc/90/74/16/571907416.db2.gz	LCYDCIIWOBSJCU-VIFPVBQESA-N	0	0	181.235	0.731	10	30		ACEERN
CC(C)c1nn(C)cc1C=NN	379322989	571907455	/nfs/dbraw/zinc/90/74/55/571907455.db2.gz	NCNOXKBSXKDXGC-UHFFFAOYSA-N	0	0	166.228	0.836	10	30		ACEERN
C#CC(C)(C)[NH2+][C@@H](COC)C(=O)[O-]	234728745	571907488	/nfs/dbraw/zinc/90/74/88/571907488.db2.gz	QYFLNMFNRUQTPO-ZETCQYMHSA-N	0	0	185.223	0.087	10	30		ACEERN
CCSC(=O)/C=C/[C@H](O)[C@@H](C)O	217653947	571907592	/nfs/dbraw/zinc/90/75/92/571907592.db2.gz	PPAXPNHYXUIPIH-ZVCMNORXSA-N	0	0	190.264	0.564	10	30		ACEERN
C(=Nn1cncn1)c1cncs1	379317140	571907666	/nfs/dbraw/zinc/90/76/66/571907666.db2.gz	DIYJOKYFCMFMRW-UHFFFAOYSA-N	0	0	179.208	0.617	10	30		ACEERN
CC1=CC(=O)CCN1	39202731	571907722	/nfs/dbraw/zinc/90/77/22/571907722.db2.gz	RASDWYUCTFOJQS-UHFFFAOYSA-N	0	0	111.144	0.453	10	30		ACEERN
C=C[C@@H]1C[C@H](CO)CO1	36447773	571907737	/nfs/dbraw/zinc/90/77/37/571907737.db2.gz	YUOBVNBFSAGCRS-RNFRBKRXSA-N	0	0	128.171	0.570	10	30		ACEERN
CC(Cn1cnc(C)c1C)=NN	379322561	571907754	/nfs/dbraw/zinc/90/77/54/571907754.db2.gz	JYTDIIBGAQEVGZ-UHFFFAOYSA-N	0	0	166.228	0.835	10	30		ACEERN
C=CCOC(=O)CCCO	117571429	571907814	/nfs/dbraw/zinc/90/78/14/571907814.db2.gz	NXCZBFQSQOVERR-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
CC(=NC#N)Nc1cccc(N)n1	39200616	571907839	/nfs/dbraw/zinc/90/78/39/571907839.db2.gz	PJNJFEFWLVQSRX-UHFFFAOYSA-N	0	0	175.195	0.784	10	30		ACEERN
CCSC(=O)/C=C/[C@@H](O)[C@@H](C)O	217654086	571907842	/nfs/dbraw/zinc/90/78/42/571907842.db2.gz	PPAXPNHYXUIPIH-XIMOZBJHSA-N	0	0	190.264	0.564	10	30		ACEERN
CC(=O)OCC[C@H]1CO1	39191252	571907891	/nfs/dbraw/zinc/90/78/91/571907891.db2.gz	CYJBIBDHIZXACV-LURJTMIESA-N	0	0	130.143	0.338	10	30		ACEERN
CCC/C=C\[C@H](O)C#CC(=O)OC	213832903	571907938	/nfs/dbraw/zinc/90/79/38/571907938.db2.gz	JFYNQGPEXWFPBS-UDIARPCQSA-N	0	0	182.219	0.880	10	30		ACEERN
OCCCCC#CC1OCCCO1	36420157	571907945	/nfs/dbraw/zinc/90/79/45/571907945.db2.gz	NFWLAPCMWGVOAJ-UHFFFAOYSA-N	0	0	184.235	0.915	10	30		ACEERN
CC(=O)N[C@@H](CC(C)C)C(=O)NO	113395888	571907952	/nfs/dbraw/zinc/90/79/52/571907952.db2.gz	DNFKWXZLMPDMFZ-ZETCQYMHSA-N	0	0	188.227	0.043	10	30		ACEERN
CN(C)N=Cc1cccc(O)c1O	308465007	571907982	/nfs/dbraw/zinc/90/79/82/571907982.db2.gz	IUHZWAVDTKMNIW-UHFFFAOYSA-N	0	0	180.207	0.993	10	30		ACEERN
CN(CCCC=O)N=O	39192897	571908004	/nfs/dbraw/zinc/90/80/04/571908004.db2.gz	ICKIFRUJXCHTRD-UHFFFAOYSA-N	0	0	130.147	0.579	10	30		ACEERN
CCSC(=O)/C=C\[C@H](O)[C@@H](C)O	217653860	571908030	/nfs/dbraw/zinc/90/80/30/571908030.db2.gz	PPAXPNHYXUIPIH-OMGMQQTBSA-N	0	0	190.264	0.564	10	30		ACEERN
CCSC(=O)/C=C\[C@@H](O)[C@@H](C)O	217654008	571908045	/nfs/dbraw/zinc/90/80/45/571908045.db2.gz	PPAXPNHYXUIPIH-ZOKMNZMGSA-N	0	0	190.264	0.564	10	30		ACEERN
CCN(C)N=C1CCN(C)C1=O	379319151	571908049	/nfs/dbraw/zinc/90/80/49/571908049.db2.gz	OZXSEDATPXGZPF-UHFFFAOYSA-N	0	0	169.228	0.156	10	30		ACEERN
C(=Nn1cncn1)c1csnn1	379319342	571908186	/nfs/dbraw/zinc/90/81/86/571908186.db2.gz	QAJIPOZPWOIJLI-UHFFFAOYSA-N	0	0	180.196	0.012	10	30		ACEERN
Cn1[nH]ccc1=NN=CC1CC1	379326288	571908243	/nfs/dbraw/zinc/90/82/43/571908243.db2.gz	HFWUMMZTQVDLRJ-UHFFFAOYSA-N	0	0	164.212	0.650	10	30		ACEERN
CCC/C=C\[C@@H](O)C#CC(=O)OC	213832960	571908287	/nfs/dbraw/zinc/90/82/87/571908287.db2.gz	JFYNQGPEXWFPBS-SSJHQANKSA-N	0	0	182.219	0.880	10	30		ACEERN
CC(=O)OCC[C@@H]1CO1	39191250	571908303	/nfs/dbraw/zinc/90/83/03/571908303.db2.gz	CYJBIBDHIZXACV-ZCFIWIBFSA-N	0	0	130.143	0.338	10	30		ACEERN
O=C(OCC#CCO)c1ccccc1	36420271	571908319	/nfs/dbraw/zinc/90/83/19/571908319.db2.gz	VIYKNOQDHKWSFK-UHFFFAOYSA-N	0	0	190.198	0.839	10	30		ACEERN
CC1=CC(=O)C[C@H](C)N1	39202732	571908332	/nfs/dbraw/zinc/90/83/32/571908332.db2.gz	JVXAQAHGKRRAPU-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C#CC[C@@H](C)NCc1nnc(C)o1	235437711	571908350	/nfs/dbraw/zinc/90/83/50/571908350.db2.gz	WFSZWHZYGOMWJI-SSDOTTSWSA-N	0	0	179.223	0.879	10	30		ACEERN
COC[C@@H]1CCC[N@@H+]1CC#CC(=O)[O-]	36448537	571908352	/nfs/dbraw/zinc/90/83/52/571908352.db2.gz	KYGHAVTVJIZAGB-VIFPVBQESA-N	0	0	197.234	0.185	10	30		ACEERN
C=CCC(C)(C)[C@H](O)C#CCO	36404310	571908759	/nfs/dbraw/zinc/90/87/59/571908759.db2.gz	WEWRYQXJYXLROU-SECBINFHSA-N	0	0	168.236	0.945	10	30		ACEERN
C=C[C@H](OC)[C@H](C)CO	36437526	571908795	/nfs/dbraw/zinc/90/87/95/571908795.db2.gz	DLSAFYREVZLFMX-RQJHMYQMSA-N	0	0	130.187	0.816	10	30		ACEERN
C(=Nn1cncn1)c1cc[nH]c1	379319908	571908431	/nfs/dbraw/zinc/90/84/31/571908431.db2.gz	SWOVMHLVUQWFQO-UHFFFAOYSA-N	0	0	161.168	0.488	10	30		ACEERN
CO[C@@H](C)[C@](C)(C#N)OCCO	234726741	571908433	/nfs/dbraw/zinc/90/84/33/571908433.db2.gz	LDXKONFZXFBMHQ-YUMQZZPRSA-N	0	0	173.212	0.312	10	30		ACEERN
C#CC[C@@H](C)NCc1noc(C)n1	235437760	571908435	/nfs/dbraw/zinc/90/84/35/571908435.db2.gz	RPVILQNTVXZJKV-SSDOTTSWSA-N	0	0	179.223	0.879	10	30		ACEERN
C=C(C(N)=O)[C@H](O)c1nccs1	36448307	571908456	/nfs/dbraw/zinc/90/84/56/571908456.db2.gz	BDSLCJHEERHCGG-YFKPBYRVSA-N	0	0	184.220	0.218	10	30		ACEERN
CO/C=C1/C(=O)C[C@@H]2COC[C@H]12	39184863	571908470	/nfs/dbraw/zinc/90/84/70/571908470.db2.gz	XXBKLYXCEOYWQJ-XSRVNQBZSA-N	0	0	168.192	0.752	10	30		ACEERN
C=C[C@@H](NCC(C)C)C(=O)OC	300770623	571908493	/nfs/dbraw/zinc/90/84/93/571908493.db2.gz	AZPSUYDGEYYTHC-MRVPVSSYSA-N	0	0	171.240	0.960	10	30		ACEERN
CC(=NN)c1cc(O)cc(O)c1	379320034	571908526	/nfs/dbraw/zinc/90/85/26/571908526.db2.gz	UIEMPUUEVGDOPH-UHFFFAOYSA-N	0	0	166.180	0.781	10	30		ACEERN
C1CC(=NO[C@H]2CCOC2)CO1	379318290	571908593	/nfs/dbraw/zinc/90/85/93/571908593.db2.gz	KGUAOHBKHXMQIW-QMMMGPOBSA-N	0	0	171.196	0.568	10	30		ACEERN
C(=Nn1cncn1)c1ccc[nH]1	379318456	571908645	/nfs/dbraw/zinc/90/86/45/571908645.db2.gz	LEGRKLVNVAUTMO-UHFFFAOYSA-N	0	0	161.168	0.488	10	30		ACEERN
C=CCC(C)(C)[C@@H](O)C#CCO	36404311	571908681	/nfs/dbraw/zinc/90/86/81/571908681.db2.gz	WEWRYQXJYXLROU-VIFPVBQESA-N	0	0	168.236	0.945	10	30		ACEERN
CC(=O)N[C@H](CC(C)C)C(=O)NO	113395885	571908716	/nfs/dbraw/zinc/90/87/16/571908716.db2.gz	DNFKWXZLMPDMFZ-SSDOTTSWSA-N	0	0	188.227	0.043	10	30		ACEERN
C=C=CC(=O)C(=O)OCC	36455631	571908727	/nfs/dbraw/zinc/90/87/27/571908727.db2.gz	QKNJSOHLYYPQLU-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CCCO	235443614	571908830	/nfs/dbraw/zinc/90/88/30/571908830.db2.gz	DXLBXHLIDDKJOZ-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
CN1CCC2=CC(=O)C(=O)C=C21	39205578	571908835	/nfs/dbraw/zinc/90/88/35/571908835.db2.gz	AAKISOQUIWOBTP-UHFFFAOYSA-N	0	0	163.176	0.284	10	30		ACEERN
C[C@H](C=O)CCCO	39214952	571909007	/nfs/dbraw/zinc/90/90/07/571909007.db2.gz	CPELAHWINAFKBC-LURJTMIESA-N	0	0	116.160	0.594	10	30		ACEERN
CO[C@@H](C)[C@](C)(C#N)OCCCO	234726697	571909000	/nfs/dbraw/zinc/90/90/00/571909000.db2.gz	YGDWGLXOPFKEGU-IUCAKERBSA-N	0	0	187.239	0.703	10	30		ACEERN
CCN(C)CS	217653471	571909013	/nfs/dbraw/zinc/90/90/13/571909013.db2.gz	BBGILLCSGSAIBU-UHFFFAOYSA-N	0	0	105.206	0.825	10	30		ACEERN
C[C@@]1([C@@]2(C)CO2)CO1	39215856	571909505	/nfs/dbraw/zinc/90/95/05/571909505.db2.gz	UDJZIOLNSUTXIK-OLQVQODUSA-N	0	0	114.144	0.564	10	30		ACEERN
C[C@@]1([C@]2(C)CO2)CO1	39215857	571909573	/nfs/dbraw/zinc/90/95/73/571909573.db2.gz	UDJZIOLNSUTXIK-WDSKDSINSA-N	0	0	114.144	0.564	10	30		ACEERN
C=C[C@H](NCC(C)C)C(=O)OC	300770624	571909602	/nfs/dbraw/zinc/90/96/02/571909602.db2.gz	AZPSUYDGEYYTHC-QMMMGPOBSA-N	0	0	171.240	0.960	10	30		ACEERN
CC(=O)OC1=CCCC1=O	39215518	571909846	/nfs/dbraw/zinc/90/98/46/571909846.db2.gz	VZFDTHXGWAPDKE-UHFFFAOYSA-N	0	0	140.138	0.796	10	30		ACEERN
C=C(C[NH2+][C@]1(C)CCO[C@H]1C)C(=O)[O-]	235436548	571910008	/nfs/dbraw/zinc/91/00/08/571910008.db2.gz	DWNUNTZPKZMTSM-WCBMZHEXSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@H](CO)[C@H](CCO)C(=C)CO	214278356	571910044	/nfs/dbraw/zinc/91/00/44/571910044.db2.gz	NPRYYGAEEIFLTE-NXEZZACHSA-N	0	0	186.251	0.328	10	30		ACEERN
CC(C)ONCCO[C@@H](C)C#N	393337834	571910420	/nfs/dbraw/zinc/91/04/20/571910420.db2.gz	UUOJJIJFKDFEOI-QMMMGPOBSA-N	0	0	172.228	0.845	10	30		ACEERN
Cn1ncc(=O)nc1N=[N+]=[N-]	39212571	571910537	/nfs/dbraw/zinc/91/05/37/571910537.db2.gz	GXBHGBZUWDUDAT-UHFFFAOYSA-N	0	0	152.117	0.117	10	30		ACEERN
C=CC[C@@H](O)C[C@H](O)CC(C)(C)O	214185893	571910554	/nfs/dbraw/zinc/91/05/54/571910554.db2.gz	JPRXJQDTZFLYKF-BDAKNGLRSA-N	0	0	188.267	0.835	10	30		ACEERN
NC=C1CCCCC1=O	39215151	571910635	/nfs/dbraw/zinc/91/06/35/571910635.db2.gz	OHPIUROCJFAIGC-AATRIKPKSA-N	0	0	125.171	0.972	10	30		ACEERN
COCCOCCCOCC#N	234728809	571910666	/nfs/dbraw/zinc/91/06/66/571910666.db2.gz	BEADGJVJNOSAHR-UHFFFAOYSA-N	0	0	173.212	0.580	10	30		ACEERN
COC(=O)/C=C1/C[C@H]1C#N	687677784	571910779	/nfs/dbraw/zinc/91/07/79/571910779.db2.gz	RAWQOGHNFXNSNC-LMXCLXGDSA-N	0	0	137.138	0.629	10	30		ACEERN
O=C([O-])/C(C[NH+]1CCCCC1)=N\O	39206877	571910797	/nfs/dbraw/zinc/91/07/97/571910797.db2.gz	GDNCKDTXUUCHFM-CLFYSBASSA-N	0	0	186.211	0.387	10	30		ACEERN
C[C@]1([C@@]2(C)CO2)CO1	39215858	571910872	/nfs/dbraw/zinc/91/08/72/571910872.db2.gz	UDJZIOLNSUTXIK-PHDIDXHHSA-N	0	0	114.144	0.564	10	30		ACEERN
CC(=O)/C=C1\COCCN1C	687678232	571910906	/nfs/dbraw/zinc/91/09/06/571910906.db2.gz	NAMPLWVUPICHJJ-VMPITWQZSA-N	0	0	155.197	0.421	10	30		ACEERN
COC(=O)[C@H]1CCCN([C@@H](C)C#N)C1	125352965	571910977	/nfs/dbraw/zinc/91/09/77/571910977.db2.gz	ZXQNJYYQXDTISD-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@H](CO)[C@@H](CCO)C(=C)CO	214278302	571911195	/nfs/dbraw/zinc/91/11/95/571911195.db2.gz	NPRYYGAEEIFLTE-ZJUUUORDSA-N	0	0	186.251	0.328	10	30		ACEERN
CON=Cc1cn2cccnc2n1	308466016	571911250	/nfs/dbraw/zinc/91/12/50/571911250.db2.gz	JCXGSMMNUFXTHN-UHFFFAOYSA-N	0	0	176.179	0.710	10	30		ACEERN
CC(C)ONCCO[C@H](C)C#N	393337831	571911257	/nfs/dbraw/zinc/91/12/57/571911257.db2.gz	UUOJJIJFKDFEOI-MRVPVSSYSA-N	0	0	172.228	0.845	10	30		ACEERN
C=C[C@@H](O)CC(C)(OC)OC	207365963	571911399	/nfs/dbraw/zinc/91/13/99/571911399.db2.gz	MXJUEVGDHSSBLA-SSDOTTSWSA-N	0	0	160.213	0.932	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)CCS	235449986	571911415	/nfs/dbraw/zinc/91/14/15/571911415.db2.gz	GDNLCRKSGIWVIC-ZETCQYMHSA-N	0	0	186.280	0.924	10	30		ACEERN
C=C[C@@H]([NH2+]C1CCOCC1)C(=O)[O-]	300771184	571911563	/nfs/dbraw/zinc/91/15/63/571911563.db2.gz	BDFCXEZGTXREPV-MRVPVSSYSA-N	0	0	185.223	0.394	10	30		ACEERN
CC1(C)CC(=NN)CCO1	319014842	571911624	/nfs/dbraw/zinc/91/16/24/571911624.db2.gz	CFIQAAZLUAPBBE-UHFFFAOYSA-N	0	0	142.202	0.890	10	30		ACEERN
c1csc(OC[C@@H]2CO2)n1	39220698	571911733	/nfs/dbraw/zinc/91/17/33/571911733.db2.gz	QAIZJASBORWGAW-YFKPBYRVSA-N	0	0	157.194	0.921	10	30		ACEERN
C[C@H](O)C#C[C@@]1(C)CO1	139493028	571911907	/nfs/dbraw/zinc/91/19/07/571911907.db2.gz	CYJYVCDBOIUERW-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
CN1CCC(=O)[C@@H](CCC#N)C1	39220950	571911913	/nfs/dbraw/zinc/91/19/13/571911913.db2.gz	ZYLSTAREYVXMKE-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
CC(=O)C=C1COCCCN1	687678230	571911928	/nfs/dbraw/zinc/91/19/28/571911928.db2.gz	FVHJVPWTSUHNHA-VMPITWQZSA-N	0	0	155.197	0.469	10	30		ACEERN
O=CC(=CO)c1cccc(C=O)c1	687729124	571912255	/nfs/dbraw/zinc/91/22/55/571912255.db2.gz	OZIXWRDEHAPAJT-UHFFFAOYSA-N	0	0	176.171	0.981	10	30		ACEERN
CC(=O)C=C(C)NC[C@H](C)O	39236096	571912640	/nfs/dbraw/zinc/91/26/40/571912640.db2.gz	GYMCWJAZKZXGJO-HORMHSFOSA-N	0	0	157.213	0.450	10	30		ACEERN
CCN(C)C(=O)N1CCOC[C@@H]1C#N	336094046	571912750	/nfs/dbraw/zinc/91/27/50/571912750.db2.gz	DOXCSVIRHBJITF-QMMMGPOBSA-N	0	0	197.238	0.282	10	30		ACEERN
CC(=O)C=C(C)NC[C@@H](C)O	39236097	571912777	/nfs/dbraw/zinc/91/27/77/571912777.db2.gz	GYMCWJAZKZXGJO-RZAAKKIOSA-N	0	0	157.213	0.450	10	30		ACEERN
CC(=O)C=C(C)NCCCO	39236098	571912875	/nfs/dbraw/zinc/91/28/75/571912875.db2.gz	OSGUQWJSSNHWPJ-SREVYHEPSA-N	0	0	157.213	0.451	10	30		ACEERN
OCCC#C/C=C\C#CCCO	36419854	571912930	/nfs/dbraw/zinc/91/29/30/571912930.db2.gz	XCXUBILLONRSKH-UPHRSURJSA-N	0	0	164.204	0.314	10	30		ACEERN
CC[C@@]1(C=O)CO1	39222697	571912941	/nfs/dbraw/zinc/91/29/41/571912941.db2.gz	SEDJEVWLIHTRDF-RXMQYKEDSA-N	0	0	100.117	0.364	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1C[C@@H]1C	711189520	571912961	/nfs/dbraw/zinc/91/29/61/571912961.db2.gz	FKKUPHYAABELPZ-BQBZGAKWSA-N	0	0	175.253	0.500	10	30		ACEERN
CN1CCC(=O)[C@H](CCC#N)C1	39220948	571912971	/nfs/dbraw/zinc/91/29/71/571912971.db2.gz	ZYLSTAREYVXMKE-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
c1csc(OC[C@H]2CO2)n1	39220699	571913270	/nfs/dbraw/zinc/91/32/70/571913270.db2.gz	QAIZJASBORWGAW-RXMQYKEDSA-N	0	0	157.194	0.921	10	30		ACEERN
CCC(=O)OCCC#N	39238285	571913377	/nfs/dbraw/zinc/91/33/77/571913377.db2.gz	UVHBLKMRAPDFLM-UHFFFAOYSA-N	0	0	127.143	0.853	10	30		ACEERN
O=C1C=CC2(C=C1)OCCCO2	39223429	571913428	/nfs/dbraw/zinc/91/34/28/571913428.db2.gz	KPNIPZVLPBGRDZ-UHFFFAOYSA-N	0	0	166.176	0.815	10	30		ACEERN
C[C@@H](C#N)CNCc1cccnn1	235453861	571913449	/nfs/dbraw/zinc/91/34/49/571913449.db2.gz	SNDPLZWDKQDMLE-QMMMGPOBSA-N	0	0	176.223	0.726	10	30		ACEERN
C[C@@H](C=O)CCc1cn(C)nn1	235455992	571913563	/nfs/dbraw/zinc/91/35/63/571913563.db2.gz	AGNZLLXWNZRRPF-SSDOTTSWSA-N	0	0	167.212	0.583	10	30		ACEERN
CC[C@]1(C=O)CO1	39222696	571913464	/nfs/dbraw/zinc/91/34/64/571913464.db2.gz	SEDJEVWLIHTRDF-YFKPBYRVSA-N	0	0	100.117	0.364	10	30		ACEERN
CCO[C@H]1C=CC(=O)CO1	39236897	571913496	/nfs/dbraw/zinc/91/34/96/571913496.db2.gz	YFWBNHSYXGFXLE-SSDOTTSWSA-N	0	0	142.154	0.505	10	30		ACEERN
COC(=O)[C@H]1CCCN([C@H](C)C#N)C1	125353136	571913802	/nfs/dbraw/zinc/91/38/02/571913802.db2.gz	ZXQNJYYQXDTISD-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOC(OCC)[C@@H](O)CC#N	36448147	571913969	/nfs/dbraw/zinc/91/39/69/571913969.db2.gz	DKSXFLVRPHPQLX-ZETCQYMHSA-N	0	0	173.212	0.660	10	30		ACEERN
O=C1CC[C@H]2C[C@@H](O)C=C12	39250323	571914049	/nfs/dbraw/zinc/91/40/49/571914049.db2.gz	NWTRJGGYFQCAMA-NTSWFWBYSA-N	0	0	138.166	0.657	10	30		ACEERN
C=CC[C@H](C)[NH2+][C@H](COC)C(=O)[O-]	234731984	571914069	/nfs/dbraw/zinc/91/40/69/571914069.db2.gz	KFPLKSGMAGCXRH-JGVFFNPUSA-N	0	0	187.239	0.640	10	30		ACEERN
CSC(=N)N(O)C(C)C	687729135	571914143	/nfs/dbraw/zinc/91/41/43/571914143.db2.gz	AXXPYTOHDBFNGB-ALCCZGGFSA-N	0	0	148.231	0.583	10	30		ACEERN
N#CCCn1cncc1[N+](=O)[O-]	39241007	571914147	/nfs/dbraw/zinc/91/41/47/571914147.db2.gz	PCPZUJCCIDFGOO-UHFFFAOYSA-N	0	0	166.140	0.705	10	30		ACEERN
CCN(C)C(=O)N1CCOC[C@H]1C#N	336094033	571914169	/nfs/dbraw/zinc/91/41/69/571914169.db2.gz	DOXCSVIRHBJITF-MRVPVSSYSA-N	0	0	197.238	0.282	10	30		ACEERN
C#Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1	220803846	571914196	/nfs/dbraw/zinc/91/41/96/571914196.db2.gz	DXWIRKLGCPBMAE-SECBINFHSA-N	0	0	175.187	0.752	10	30		ACEERN
CN(C)/C=N/C(=O)c1cccnc1	39245603	571914226	/nfs/dbraw/zinc/91/42/26/571914226.db2.gz	UKQSDGBTJAYMGY-YRNVUSSQSA-N	0	0	177.207	0.812	10	30		ACEERN
O=C1CC[C@@H]2C[C@H](O)C=C12	39250326	571914260	/nfs/dbraw/zinc/91/42/60/571914260.db2.gz	NWTRJGGYFQCAMA-RITPCOANSA-N	0	0	138.166	0.657	10	30		ACEERN
C=CCS(=O)(=O)N[C@H]1C[C@H]1C	711189522	571914281	/nfs/dbraw/zinc/91/42/81/571914281.db2.gz	FKKUPHYAABELPZ-RQJHMYQMSA-N	0	0	175.253	0.500	10	30		ACEERN
CC(C)(C)[N+](=O)CC(=O)[O-]	687729121	571914488	/nfs/dbraw/zinc/91/44/88/571914488.db2.gz	NUOQBWZEBXXVQX-QPJJXVBHSA-N	0	0	145.158	0.451	10	30		ACEERN
Cc1cc(O)c[nH]1	39242259	571914509	/nfs/dbraw/zinc/91/45/09/571914509.db2.gz	LTYOGNRMBPRXKZ-UHFFFAOYSA-N	0	0	97.117	0.063	10	30		ACEERN
C=C[C@H](C)[NH2+][C@H](COC)C(=O)[O-]	234731685	571914537	/nfs/dbraw/zinc/91/45/37/571914537.db2.gz	JJBGTGZBCARPEA-NKWVEPMBSA-N	0	0	173.212	0.250	10	30		ACEERN
CN(C)/C=N/C(=O)c1ccncc1	39247889	571914573	/nfs/dbraw/zinc/91/45/73/571914573.db2.gz	NHTKJBCNJJVEAN-YRNVUSSQSA-N	0	0	177.207	0.812	10	30		ACEERN
CC(=O)ON=C1C=CC(=O)C=C1	39240906	571914651	/nfs/dbraw/zinc/91/46/51/571914651.db2.gz	RTZZDFNXHDMXOE-UHFFFAOYSA-N	0	0	165.148	0.601	10	30		ACEERN
C#C/C(=C\C(=O)OC)CC(C)=O	215141417	571914683	/nfs/dbraw/zinc/91/46/83/571914683.db2.gz	LTBIZGYBMAROSV-SOFGYWHQSA-N	0	0	166.176	0.698	10	30		ACEERN
O=C1C=CC(=O)c2nsnc21	39248932	571914739	/nfs/dbraw/zinc/91/47/39/571914739.db2.gz	YHWKIEJDSUJNQE-UHFFFAOYSA-N	0	0	166.161	0.473	10	30		ACEERN
C=C1OCCC(=O)C1C(C)=O	39245333	571914778	/nfs/dbraw/zinc/91/47/78/571914778.db2.gz	MMBFVUYUHSZRQK-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
C=CC[C@@](C)(NC(C)=O)C(=O)OC	36420185	571914787	/nfs/dbraw/zinc/91/47/87/571914787.db2.gz	ODNITZCLSICQLV-SECBINFHSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CC[C@H](OC(C)=O)[C@H](C)O	214945361	571914914	/nfs/dbraw/zinc/91/49/14/571914914.db2.gz	YLVDPKGNOHRDJS-XPUUQOCRSA-N	0	0	158.197	0.875	10	30		ACEERN
O=C1CC[C@@H]2C[C@@H](O)C=C12	39250325	571915197	/nfs/dbraw/zinc/91/51/97/571915197.db2.gz	NWTRJGGYFQCAMA-PHDIDXHHSA-N	0	0	138.166	0.657	10	30		ACEERN
C[C@@H](C#N)CNCc1ncn(C)n1	235462768	571915198	/nfs/dbraw/zinc/91/51/98/571915198.db2.gz	XKTBDCWYLVYNIW-ZETCQYMHSA-N	0	0	179.227	0.064	10	30		ACEERN
C=CCS(=O)(=O)N[C@@H]1C[C@@H]1C	711189521	571915201	/nfs/dbraw/zinc/91/52/01/571915201.db2.gz	FKKUPHYAABELPZ-NKWVEPMBSA-N	0	0	175.253	0.500	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)[C@H](C)CO	235460426	571915219	/nfs/dbraw/zinc/91/52/19/571915219.db2.gz	DALGPOLCJJWUMQ-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
CC(=O)C=C(N)C(F)(F)F	39250335	571915351	/nfs/dbraw/zinc/91/53/51/571915351.db2.gz	JKHLDBLIRJAFDP-RQOWECAXSA-N	0	0	153.103	0.980	10	30		ACEERN
C=CCN(C)C(=O)CCS	234268051	571915380	/nfs/dbraw/zinc/91/53/80/571915380.db2.gz	HCEGRVDIXMYOKL-UHFFFAOYSA-N	0	0	159.254	0.951	10	30		ACEERN
CC(=O)/C=C/COC(C)=O	39246939	571915408	/nfs/dbraw/zinc/91/54/08/571915408.db2.gz	PIDGCJHZYKJRRE-ONEGZZNKSA-N	0	0	142.154	0.695	10	30		ACEERN
C=C(C[NH2+]C[C@H](C)OC)C(=O)[O-]	234730301	571915471	/nfs/dbraw/zinc/91/54/71/571915471.db2.gz	ZWEIIJRPWXDGSQ-ZETCQYMHSA-N	0	0	173.212	0.252	10	30		ACEERN
O=C1CC[C@H]2C[C@H](O)C=C12	39250324	571915497	/nfs/dbraw/zinc/91/54/97/571915497.db2.gz	NWTRJGGYFQCAMA-WDSKDSINSA-N	0	0	138.166	0.657	10	30		ACEERN
CN(CCCO)C(=O)C1(C#N)CC1	300772226	571916616	/nfs/dbraw/zinc/91/66/16/571916616.db2.gz	CYOQWROOPSKZAK-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@H](COC)C(=O)[O-]	234731762	571915648	/nfs/dbraw/zinc/91/56/48/571915648.db2.gz	WMIORGDGABDKFR-JGVFFNPUSA-N	0	0	185.223	0.087	10	30		ACEERN
CS(=O)(=O)c1ncc(N=[N+]=[N-])cn1	39239621	571915649	/nfs/dbraw/zinc/91/56/49/571915649.db2.gz	IXTHSAKEQZJOSK-UHFFFAOYSA-N	0	0	199.195	0.822	10	30		ACEERN
CC1=CC(=O)COC1	39240874	571915686	/nfs/dbraw/zinc/91/56/86/571915686.db2.gz	GOXUGADWMYJDBU-UHFFFAOYSA-N	0	0	112.128	0.532	10	30		ACEERN
CCN[C@@H](C#N)CN1C[C@@H]2CC[C@H]1C2	687729211	571915700	/nfs/dbraw/zinc/91/57/00/571915700.db2.gz	LAEDPHSUTCIFMY-VWYCJHECSA-N	0	0	193.294	0.972	10	30		ACEERN
C#CCC(=O)N[C@@H](C)[C@H](C)CO	235460282	571915805	/nfs/dbraw/zinc/91/58/05/571915805.db2.gz	GIBYOFDOPAVBMN-SFYZADRCSA-N	0	0	169.224	0.143	10	30		ACEERN
C[C@H](C=O)[C@H]1COC(C)(C)O1	39248993	571915950	/nfs/dbraw/zinc/91/59/50/571915950.db2.gz	AFUYMKKKNZKJOL-RNFRBKRXSA-N	0	0	158.197	0.973	10	30		ACEERN
N#CCCNC(=O)NC1CCC1	127914628	571916197	/nfs/dbraw/zinc/91/61/97/571916197.db2.gz	XKDRWEAYMHBMAO-UHFFFAOYSA-N	0	0	167.212	0.752	10	30		ACEERN
CCC(=O)/C=C/N1CCOCC1	39257225	571916486	/nfs/dbraw/zinc/91/64/86/571916486.db2.gz	NRJDYZHTBZYFIE-ONEGZZNKSA-N	0	0	169.224	0.811	10	30		ACEERN
N#CNC(=N)c1ccsc1	39261889	571916665	/nfs/dbraw/zinc/91/66/65/571916665.db2.gz	XYFRANUTWLNTDZ-UHFFFAOYSA-N	0	0	151.194	0.934	10	30		ACEERN
O=C1C[C@@H](O)[C@@H]2CCOC=C12	39257327	571916502	/nfs/dbraw/zinc/91/65/02/571916502.db2.gz	JVKVOHWJBBMBML-IYSWYEEDSA-N	0	0	154.165	0.241	10	30		ACEERN
O=CC(Cl)(Cl)C=O	39256861	571916516	/nfs/dbraw/zinc/91/65/16/571916516.db2.gz	RSMCOTLYKXKPCQ-UHFFFAOYSA-N	0	0	140.953	0.558	10	30		ACEERN
O=C1C[C@H](O)[C@H]2CCOC=C12	39257330	571916537	/nfs/dbraw/zinc/91/65/37/571916537.db2.gz	JVKVOHWJBBMBML-FSPLSTOPSA-N	0	0	154.165	0.241	10	30		ACEERN
CCNC(=O)CSCCC=O	300772795	571916554	/nfs/dbraw/zinc/91/65/54/571916554.db2.gz	QZQIORAFDZWABZ-UHFFFAOYSA-N	0	0	175.253	0.445	10	30		ACEERN
C#CC[C@H]1CC[C@](C)([C@@H](O)CO)O1	139347053	571916584	/nfs/dbraw/zinc/91/65/84/571916584.db2.gz	LFZKVBQQYCPXHH-LPEHRKFASA-N	0	0	184.235	0.301	10	30		ACEERN
NC(=O)CSCC1(CS)CC1	300772272	571916762	/nfs/dbraw/zinc/91/67/62/571916762.db2.gz	QQNOKMKWZPVKEM-UHFFFAOYSA-N	0	0	191.321	0.915	10	30		ACEERN
N#C[C@H](N)CN1C[C@@H]2CC[C@H]1C2	687729223	571916771	/nfs/dbraw/zinc/91/67/71/571916771.db2.gz	DRYLLTNEOXQHMW-VGMNWLOBSA-N	0	0	165.240	0.322	10	30		ACEERN
C=C1CCC1=O	39250875	571916826	/nfs/dbraw/zinc/91/68/26/571916826.db2.gz	SUAXHHZIMNYXCU-UHFFFAOYSA-N	0	0	82.102	0.906	10	30		ACEERN
O=C1C[C@H](O)[C@@H]2CCOC=C12	39257329	571916872	/nfs/dbraw/zinc/91/68/72/571916872.db2.gz	JVKVOHWJBBMBML-VDTYLAMSSA-N	0	0	154.165	0.241	10	30		ACEERN
C=CCS(=O)(=O)NCCF	711191152	571916901	/nfs/dbraw/zinc/91/69/01/571916901.db2.gz	WRKVWQNPRBSFMF-UHFFFAOYSA-N	0	0	167.205	0.061	10	30		ACEERN
CCN[C@H](C#N)CN1C[C@@H]2CC[C@H]1C2	687729210	571917035	/nfs/dbraw/zinc/91/70/35/571917035.db2.gz	LAEDPHSUTCIFMY-MXWKQRLJSA-N	0	0	193.294	0.972	10	30		ACEERN
NOC(=O)c1ccccc1O	39251874	571917223	/nfs/dbraw/zinc/91/72/23/571917223.db2.gz	AIWXJLPLVDPBHE-UHFFFAOYSA-N	0	0	153.137	0.423	10	30		ACEERN
CNC(=O)N=C(N)c1ccccc1	39260727	571917431	/nfs/dbraw/zinc/91/74/31/571917431.db2.gz	HVZPISFDJMFDOT-UHFFFAOYSA-N	0	0	177.207	0.731	10	30		ACEERN
C=CC[C@@H](OC)[C@H](CO)NC(C)=O	36459225	571917413	/nfs/dbraw/zinc/91/74/13/571917413.db2.gz	OOTFVIBCBPDDCR-DTWKUNHWSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCC(=O)CCS(C)(=O)=O	128177250	571917492	/nfs/dbraw/zinc/91/74/92/571917492.db2.gz	QOZFTKVMPPPEKN-UHFFFAOYSA-N	0	0	176.237	0.566	10	30		ACEERN
COC[C@H]1CCCN(C[C@@H](N)C#N)C1	234735781	571917515	/nfs/dbraw/zinc/91/75/15/571917515.db2.gz	QROHSEVJCZTHKH-UWVGGRQHSA-N	0	0	197.282	0.196	10	30		ACEERN
COC(=O)/C(N)=N/Nc1ccccc1	39256814	571917713	/nfs/dbraw/zinc/91/77/13/571917713.db2.gz	AFVOMBMNHIAVFC-UHFFFAOYSA-N	0	0	193.206	0.544	10	30		ACEERN
C=C[C@@H]1C=CC(=O)O1	39260447	571917735	/nfs/dbraw/zinc/91/77/35/571917735.db2.gz	YJSVACBWSNRAKW-RXMQYKEDSA-N	0	0	110.112	0.654	10	30		ACEERN
CC1=C(C)[C@H](O)CC1=O	39277443	571918407	/nfs/dbraw/zinc/91/84/07/571918407.db2.gz	ATQJBPFRWRKKDL-ZCFIWIBFSA-N	0	0	126.155	0.657	10	30		ACEERN
O=C1C[C@@H](O)[C@H]2CCOC=C12	39257328	571917782	/nfs/dbraw/zinc/91/77/82/571917782.db2.gz	JVKVOHWJBBMBML-CAHLUQPWSA-N	0	0	154.165	0.241	10	30		ACEERN
Cc1cc2nnnn2nc1N=[N+]=[N-]	39258886	571917909	/nfs/dbraw/zinc/91/79/09/571917909.db2.gz	PJRLHQCBHAOTEJ-UHFFFAOYSA-N	0	0	176.143	0.770	10	30		ACEERN
C[C@]1([N+](=O)[O-])C=CC=CC1=O	39256947	571917991	/nfs/dbraw/zinc/91/79/91/571917991.db2.gz	RUJJOINXLWTDKO-ZETCQYMHSA-N	0	0	153.137	0.717	10	30		ACEERN
C/C=C/C(=O)c1[nH]c(=O)[nH]c1C	39254192	571918035	/nfs/dbraw/zinc/91/80/35/571918035.db2.gz	OUCJWRAHWHPGSO-ONEGZZNKSA-N	0	0	166.180	0.770	10	30		ACEERN
C#CC[C@@H]1CC[C@](C)([C@@H](O)CO)O1	139346933	571918071	/nfs/dbraw/zinc/91/80/71/571918071.db2.gz	LFZKVBQQYCPXHH-KXUCPTDWSA-N	0	0	184.235	0.301	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@@H](COC)C(=O)[O-]	234734596	571918116	/nfs/dbraw/zinc/91/81/16/571918116.db2.gz	WMIORGDGABDKFR-SFYZADRCSA-N	0	0	185.223	0.087	10	30		ACEERN
Cc1cc(N=[N+]=[N-])nn2nnnc12	39258885	571918120	/nfs/dbraw/zinc/91/81/20/571918120.db2.gz	LRMVZVUZHJPCAS-UHFFFAOYSA-N	0	0	176.143	0.770	10	30		ACEERN
C=C(CS)CSCC(=O)NC	300774780	571918129	/nfs/dbraw/zinc/91/81/29/571918129.db2.gz	RVMXBRUMEDWSNX-UHFFFAOYSA-N	0	0	191.321	0.952	10	30		ACEERN
CC[C@H](C#N)N(C)CCCO	300775481	571918136	/nfs/dbraw/zinc/91/81/36/571918136.db2.gz	SJZCSJWIUUEGES-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
C=C(C[NH2+][C@H](C)[C@H](C)CO)C(=O)[O-]	235485619	571918190	/nfs/dbraw/zinc/91/81/90/571918190.db2.gz	UEWFHKIMCKIPRK-HTQZYQBOSA-N	0	0	187.239	0.234	10	30		ACEERN
C#CCCC(=O)NC[C@H](C)CO	235481113	571918417	/nfs/dbraw/zinc/91/84/17/571918417.db2.gz	WAZSFWPAWBJEOT-QMMMGPOBSA-N	0	0	169.224	0.144	10	30		ACEERN
C=C(C[NH2+]C[C@@H](C)N(C)C)C(=O)[O-]	235483501	571918434	/nfs/dbraw/zinc/91/84/34/571918434.db2.gz	OHKXFXAUCJKNDV-MRVPVSSYSA-N	0	0	186.255	0.167	10	30		ACEERN
Cc1nc(C#N)c(N)n1C	39275273	571919269	/nfs/dbraw/zinc/91/92/69/571919269.db2.gz	QZWMPTZSRJGNJI-UHFFFAOYSA-N	0	0	136.158	0.182	10	30		ACEERN
COC[C@@H]1CCCN(C[C@@H](N)C#N)C1	234735785	571918442	/nfs/dbraw/zinc/91/84/42/571918442.db2.gz	QROHSEVJCZTHKH-ZJUUUORDSA-N	0	0	197.282	0.196	10	30		ACEERN
C=C(C)C[NH2+][C@@H](COC)C(=O)[O-]	234733982	571918504	/nfs/dbraw/zinc/91/85/04/571918504.db2.gz	GRVATZJOAGKHJZ-ZETCQYMHSA-N	0	0	173.212	0.252	10	30		ACEERN
C/C=C(\C(C)=O)C(=O)OC	39270003	571918696	/nfs/dbraw/zinc/91/86/96/571918696.db2.gz	APFYEWRWAZDBLH-GQCTYLIASA-N	0	0	142.154	0.695	10	30		ACEERN
C#CCCC(=O)N(C)[C@H](C)CO	235485738	571918863	/nfs/dbraw/zinc/91/88/63/571918863.db2.gz	KGMPRXJTOWZNIK-MRVPVSSYSA-N	0	0	169.224	0.239	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@H](C)CO)C(=O)[O-]	235465328	571918870	/nfs/dbraw/zinc/91/88/70/571918870.db2.gz	UEWFHKIMCKIPRK-SFYZADRCSA-N	0	0	187.239	0.234	10	30		ACEERN
CC1=C(O)C(=O)C(C)(C)C1=O	39270149	571919003	/nfs/dbraw/zinc/91/90/03/571919003.db2.gz	DPUQCBPKEVGMGW-UHFFFAOYSA-N	0	0	154.165	0.996	10	30		ACEERN
CO[C@@H]1CCCC[C@]1(C#N)NCCO	234739133	571919028	/nfs/dbraw/zinc/91/90/28/571919028.db2.gz	SLLUGOSONFESDG-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC(N)=NC(=O)c1cccc(N)c1	39264141	571919073	/nfs/dbraw/zinc/91/90/73/571919073.db2.gz	IHTGMJADLDTFIW-UHFFFAOYSA-N	0	0	177.207	0.786	10	30		ACEERN
CCC(=O)/C=C/C(=O)OC	139423569	571919222	/nfs/dbraw/zinc/91/92/22/571919222.db2.gz	WYIXIXWLKZHQAV-SNAWJCMRSA-N	0	0	142.154	0.695	10	30		ACEERN
CON=C1COCc2ncccc21	308472708	571919875	/nfs/dbraw/zinc/91/98/75/571919875.db2.gz	KZGIGIZLJRTDLK-UHFFFAOYSA-N	0	0	178.191	0.962	10	30		ACEERN
COCCOCCCOCCC=O	234739381	571919406	/nfs/dbraw/zinc/91/94/06/571919406.db2.gz	JYNYEWCPDQCFHE-UHFFFAOYSA-N	0	0	190.239	0.645	10	30		ACEERN
CCCNC(=O)CSCCC=O	300776105	571919421	/nfs/dbraw/zinc/91/94/21/571919421.db2.gz	SKVHGGJLCJNTGX-UHFFFAOYSA-N	0	0	189.280	0.835	10	30		ACEERN
CC[C@@H](F)C=O	39271193	571919451	/nfs/dbraw/zinc/91/94/51/571919451.db2.gz	NJNZFAYODVNZSC-SCSAIBSYSA-N	0	0	90.097	0.933	10	30		ACEERN
CO[C@@H](C#N)c1cn(C)cn1	139498378	571919469	/nfs/dbraw/zinc/91/94/69/571919469.db2.gz	TVIYXMASZQMZPE-ZETCQYMHSA-N	0	0	151.169	0.631	10	30		ACEERN
C[C@@H](O)C#C[C@@]1(C)CO1	139493139	571919548	/nfs/dbraw/zinc/91/95/48/571919548.db2.gz	CYJYVCDBOIUERW-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C/C(CCCO)=N\O	39275222	571919484	/nfs/dbraw/zinc/91/94/84/571919484.db2.gz	KDAHYAABBPDAQG-AATRIKPKSA-N	0	0	117.148	0.609	10	30		ACEERN
CC1(C)C=CC(=O)CO1	39277558	571919527	/nfs/dbraw/zinc/91/95/27/571919527.db2.gz	YIRURGMDFZHHAI-UHFFFAOYSA-N	0	0	126.155	0.921	10	30		ACEERN
CN(C)/C=N/c1nccnc1C#N	39268617	571919649	/nfs/dbraw/zinc/91/96/49/571919649.db2.gz	BABGMLBFCAVOAY-WUXMJOGZSA-N	0	0	175.195	0.570	10	30		ACEERN
C[C@H](CO)N(C)C(=O)CCS	235485986	571919888	/nfs/dbraw/zinc/91/98/88/571919888.db2.gz	FVDDLNBICOCSSS-ZCFIWIBFSA-N	0	0	177.269	0.146	10	30		ACEERN
C[S@](=O)CCC#N	39271497	571919761	/nfs/dbraw/zinc/91/97/61/571919761.db2.gz	SWOYGFSKKVOVPQ-SSDOTTSWSA-N	0	0	117.173	0.279	10	30		ACEERN
CC[C@@H](C#N)N(C)CCCO	300775483	571919817	/nfs/dbraw/zinc/91/98/17/571919817.db2.gz	SJZCSJWIUUEGES-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
C=C[C@@H](OC)[C@H](CO)OC	139497271	571919804	/nfs/dbraw/zinc/91/98/04/571919804.db2.gz	WNKBPOVJXVYYOI-RQJHMYQMSA-N	0	0	146.186	0.195	10	30		ACEERN
CC(C)(C)NC(=S)[C@H](C#N)C(N)=O	139453631	571919999	/nfs/dbraw/zinc/91/99/99/571919999.db2.gz	QLKXFQNQMWQCFZ-RXMQYKEDSA-N	0	0	199.279	0.327	10	30		ACEERN
C[C@@H](C#N)CNC[C@H](O)C(F)F	235472283	571920033	/nfs/dbraw/zinc/92/00/33/571920033.db2.gz	IZWAPFZRSSWJBL-WDSKDSINSA-N	0	0	178.182	0.362	10	30		ACEERN
[N-]=[N+]=Nc1c[n+]([O-])ccn1	39269345	571920168	/nfs/dbraw/zinc/92/01/68/571920168.db2.gz	ADDJIHSJMCLNBB-UHFFFAOYSA-N	0	0	137.102	0.657	10	30		ACEERN
C#CC[C@@]1(CO)C=CC(=O)CC1	139477981	571920186	/nfs/dbraw/zinc/92/01/86/571920186.db2.gz	RLOMJNJUAYFZGV-SNVBAGLBSA-N	0	0	164.204	0.908	10	30		ACEERN
CC(C)(C)C#CCNOCC(N)=O	300775684	571920327	/nfs/dbraw/zinc/92/03/27/571920327.db2.gz	QNVCCTJIXZRZLA-UHFFFAOYSA-N	0	0	184.239	0.042	10	30		ACEERN
CC(=O)ON[C@H]1CCCCC1=NO	687729552	571920364	/nfs/dbraw/zinc/92/03/64/571920364.db2.gz	QYKVJKJCDBIBHY-QMMMGPOBSA-N	0	0	186.211	0.827	10	30		ACEERN
CC(=O)ON[C@@H]1CCCCC1=NO	687729551	571920418	/nfs/dbraw/zinc/92/04/18/571920418.db2.gz	QYKVJKJCDBIBHY-MRVPVSSYSA-N	0	0	186.211	0.827	10	30		ACEERN
Cc1cccc(/C=N/N)n1	39278987	571920476	/nfs/dbraw/zinc/92/04/76/571920476.db2.gz	PSFJSMXOPIVVJU-WEVVVXLNSA-N	0	0	135.170	0.683	10	30		ACEERN
CC1=C(C)[C@@H](O)CC1=O	39277441	571920494	/nfs/dbraw/zinc/92/04/94/571920494.db2.gz	ATQJBPFRWRKKDL-LURJTMIESA-N	0	0	126.155	0.657	10	30		ACEERN
COCCOCCCOCCC#N	234737811	571920835	/nfs/dbraw/zinc/92/08/35/571920835.db2.gz	GHRLFBITYQLMQI-UHFFFAOYSA-N	0	0	187.239	0.970	10	30		ACEERN
C#C[C@@H](O)CO[C@@H]1CCCCO1	139459209	571920551	/nfs/dbraw/zinc/92/05/51/571920551.db2.gz	LXKWBNGNQMTFMV-RKDXNWHRSA-N	0	0	170.208	0.524	10	30		ACEERN
COC(=O)/C=C1\[C@@H](C#N)CCN1C	687679889	571920696	/nfs/dbraw/zinc/92/06/96/571920696.db2.gz	AWFXPLAJKXGFFS-KBUNYLKBSA-N	0	0	180.207	0.519	10	30		ACEERN
C[C@H](CO)CNC(=O)CCS	235481304	571920731	/nfs/dbraw/zinc/92/07/31/571920731.db2.gz	BQJYAFYZFVONHG-LURJTMIESA-N	0	0	177.269	0.051	10	30		ACEERN
O=C[C@H]1CC(=O)N1c1ccccc1	39319105	571920949	/nfs/dbraw/zinc/92/09/49/571920949.db2.gz	FZZYTUSJQJPOGS-SECBINFHSA-N	0	0	175.187	0.991	10	30		ACEERN
C[C@@H](O)C#C[C@]1(C)CO1	139492903	571921045	/nfs/dbraw/zinc/92/10/45/571921045.db2.gz	CYJYVCDBOIUERW-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
O[C@@H]1CSC[C@@H]1S	39333281	571921059	/nfs/dbraw/zinc/92/10/59/571921059.db2.gz	YFENELULEUHLMY-DMTCNVIQSA-N	0	0	136.241	0.393	10	30		ACEERN
C=CC[C@@H]1C(=O)C=C[C@H]1O	39322690	571921208	/nfs/dbraw/zinc/92/12/08/571921208.db2.gz	ONQGUUWSGZTDPO-NKWVEPMBSA-N	0	0	138.166	0.679	10	30		ACEERN
O[C@H]1CSC[C@@H]1S	39333280	571921393	/nfs/dbraw/zinc/92/13/93/571921393.db2.gz	YFENELULEUHLMY-IMJSIDKUSA-N	0	0	136.241	0.393	10	30		ACEERN
CO[C@@H](C)[C@@](C)(C#N)OCCCO	234739996	571921445	/nfs/dbraw/zinc/92/14/45/571921445.db2.gz	YGDWGLXOPFKEGU-DTWKUNHWSA-N	0	0	187.239	0.703	10	30		ACEERN
C=C=CCOCCC=O	139492601	571921501	/nfs/dbraw/zinc/92/15/01/571921501.db2.gz	IEMFPBCVOFHWCZ-UHFFFAOYSA-N	0	0	126.155	0.933	10	30		ACEERN
C#CCN(C)Cc1[nH]cnc1C	687729580	571921532	/nfs/dbraw/zinc/92/15/32/571921532.db2.gz	BURAXPFQBIFOSR-UHFFFAOYSA-N	0	0	163.224	0.783	10	30		ACEERN
C#CCC(=C)[C@H](C)O	196141783	571921574	/nfs/dbraw/zinc/92/15/74/571921574.db2.gz	DBKNKMUUOBNOQU-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
O=C[C@]12CCC[C@H]1O2	39320576	571921606	/nfs/dbraw/zinc/92/16/06/571921606.db2.gz	NIHGVELXFBDHAE-PHDIDXHHSA-N	0	0	112.128	0.507	10	30		ACEERN
C=CCC[NH2+][C@@H](COC)C(=O)[O-]	234738372	571921757	/nfs/dbraw/zinc/92/17/57/571921757.db2.gz	ITAWBOFWOZFNFU-ZETCQYMHSA-N	0	0	173.212	0.252	10	30		ACEERN
C#C[C@@H](O)CO[C@H]1CCCCO1	139459476	571921651	/nfs/dbraw/zinc/92/16/51/571921651.db2.gz	LXKWBNGNQMTFMV-BDAKNGLRSA-N	0	0	170.208	0.524	10	30		ACEERN
COCCOCCCOCC=O	234737698	571921662	/nfs/dbraw/zinc/92/16/62/571921662.db2.gz	BNTBIVJJIJEQJV-UHFFFAOYSA-N	0	0	176.212	0.255	10	30		ACEERN
C=CC[C@H]1C(=O)C=C[C@@H]1O	39322691	571921827	/nfs/dbraw/zinc/92/18/27/571921827.db2.gz	ONQGUUWSGZTDPO-RQJHMYQMSA-N	0	0	138.166	0.679	10	30		ACEERN
C#C[C@H](O)CO[C@@H]1CCCCO1	139459077	571921950	/nfs/dbraw/zinc/92/19/50/571921950.db2.gz	LXKWBNGNQMTFMV-DTWKUNHWSA-N	0	0	170.208	0.524	10	30		ACEERN
O=C[C@@]12CCC[C@@H]1O2	39320574	571921972	/nfs/dbraw/zinc/92/19/72/571921972.db2.gz	NIHGVELXFBDHAE-WDSKDSINSA-N	0	0	112.128	0.507	10	30		ACEERN
O=C[C@@H]1CC(=O)N1c1ccccc1	39319103	571922027	/nfs/dbraw/zinc/92/20/27/571922027.db2.gz	FZZYTUSJQJPOGS-VIFPVBQESA-N	0	0	175.187	0.991	10	30		ACEERN
COC(=O)/C=C1\[C@H](C#N)CCN1C	687679890	571922036	/nfs/dbraw/zinc/92/20/36/571922036.db2.gz	AWFXPLAJKXGFFS-QAZRXNLGSA-N	0	0	180.207	0.519	10	30		ACEERN
COC(=O)N=C(N)OC(C)C	39340308	571922075	/nfs/dbraw/zinc/92/20/75/571922075.db2.gz	JWLFHKWUHRXVKA-UHFFFAOYSA-N	0	0	160.173	0.493	10	30		ACEERN
C=CCC1C(=O)C=CC1=O	39322693	571922129	/nfs/dbraw/zinc/92/21/29/571922129.db2.gz	REQFVEBGAHFMSX-UHFFFAOYSA-N	0	0	136.150	0.887	10	30		ACEERN
C=CCO[C@H](CO)[C@@H](O)/C=C\C	216146707	571922132	/nfs/dbraw/zinc/92/21/32/571922132.db2.gz	FLADGUUTBWMKIE-LPMXFETPSA-N	0	0	172.224	0.487	10	30		ACEERN
CCC=CN=NC(=N[N+](=O)[O-])NCC	687808325	571922183	/nfs/dbraw/zinc/92/21/83/571922183.db2.gz	IZBGMSTXZLGCLP-MBVLSBFJSA-N	0	0	199.214	0.295	10	30		ACEERN
O[C@@H]1CSC[C@H]1S	39333279	571922229	/nfs/dbraw/zinc/92/22/29/571922229.db2.gz	YFENELULEUHLMY-QWWZWVQMSA-N	0	0	136.241	0.393	10	30		ACEERN
CO[C@@H](C#N)N1CCCC1	39333273	571922247	/nfs/dbraw/zinc/92/22/47/571922247.db2.gz	QXLWNIXWVGSKGI-ZETCQYMHSA-N	0	0	140.186	0.578	10	30		ACEERN
C=CC[C@H]1C(=O)C=C[C@H]1O	39322689	571922276	/nfs/dbraw/zinc/92/22/76/571922276.db2.gz	ONQGUUWSGZTDPO-RNFRBKRXSA-N	0	0	138.166	0.679	10	30		ACEERN
C#CCC(=O)N[C@H](C)[C@H](C)CO	235480460	571922487	/nfs/dbraw/zinc/92/24/87/571922487.db2.gz	GIBYOFDOPAVBMN-HTQZYQBOSA-N	0	0	169.224	0.143	10	30		ACEERN
CCC=CN=NC(=N[N+](=O)[O-])NCC	687808323	571922497	/nfs/dbraw/zinc/92/24/97/571922497.db2.gz	IZBGMSTXZLGCLP-KJORVYKVSA-N	0	0	199.214	0.295	10	30		ACEERN
C#CCC(=C)[C@@H](C)O	196141793	571922511	/nfs/dbraw/zinc/92/25/11/571922511.db2.gz	DBKNKMUUOBNOQU-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
C=C[C@H]1CNC(=O)C1	39335794	571922577	/nfs/dbraw/zinc/92/25/77/571922577.db2.gz	RFOIWENXLZSKSY-RXMQYKEDSA-N	0	0	111.144	0.309	10	30		ACEERN
COC(=O)C1=C(C)CCC1=O	39340133	571922647	/nfs/dbraw/zinc/92/26/47/571922647.db2.gz	VZAPAARWEMBQIW-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
CO/C=C\C[C@H](C#N)C(=O)OC	145642254	571922650	/nfs/dbraw/zinc/92/26/50/571922650.db2.gz	SCNAQGUBCUKFLS-YSCPKTQFSA-N	0	0	169.180	0.849	10	30		ACEERN
N#CC/C=C/[C@@H]1CCS(=O)(=O)C1	687680464	571922651	/nfs/dbraw/zinc/92/26/51/571922651.db2.gz	QJYNGOQEAMOMHU-YUQHSTNDSA-N	0	0	185.248	0.891	10	30		ACEERN
C#CC[C@H](NN)[C@@H](C)CSC	300778476	571922969	/nfs/dbraw/zinc/92/29/69/571922969.db2.gz	UAFWSYQMODTVLF-YUMQZZPRSA-N	0	0	172.297	0.841	10	30		ACEERN
C[C@H](CO)NC[C@@H](C#N)C(F)(F)F	235490858	571922808	/nfs/dbraw/zinc/92/28/08/571922808.db2.gz	TUEDJVPTFLEUKR-PHDIDXHHSA-N	0	0	196.172	0.659	10	30		ACEERN
CO[C@H](C#N)N1CCCC1	39333274	571922966	/nfs/dbraw/zinc/92/29/66/571922966.db2.gz	QXLWNIXWVGSKGI-SSDOTTSWSA-N	0	0	140.186	0.578	10	30		ACEERN
C=CC[C@@H]1C(=O)C=C[C@@H]1O	39322692	571922853	/nfs/dbraw/zinc/92/28/53/571922853.db2.gz	ONQGUUWSGZTDPO-BQBZGAKWSA-N	0	0	138.166	0.679	10	30		ACEERN
C#CCCC[C@@H](NN)C(F)F	229802459	571922919	/nfs/dbraw/zinc/92/29/19/571922919.db2.gz	HOMZHOKRLJDTKQ-ZCFIWIBFSA-N	0	0	162.183	0.887	10	30		ACEERN
N#CC/C=C/[C@H]1CCS(=O)(=O)C1	687680463	571923099	/nfs/dbraw/zinc/92/30/99/571923099.db2.gz	QJYNGOQEAMOMHU-LKVYWMSASA-N	0	0	185.248	0.891	10	30		ACEERN
C#CCCC(=O)N[C@H](C)[C@H](C)CO	235480569	571923237	/nfs/dbraw/zinc/92/32/37/571923237.db2.gz	DALGPOLCJJWUMQ-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
CC(C)C1=C[C@@H](O)CC1=O	39376563	571923699	/nfs/dbraw/zinc/92/36/99/571923699.db2.gz	XSBHNMVZRABHFN-ZCFIWIBFSA-N	0	0	140.182	0.903	10	30		ACEERN
O=C1C=CC(Br)=CC1=O	30728651	571923328	/nfs/dbraw/zinc/92/33/28/571923328.db2.gz	LTHKZYVCVXHKLZ-UHFFFAOYSA-N	0	0	186.992	0.973	10	30	in-vitro	ACEERN
C=C[C@]1(CO)CCC[C@@H]1O	196142513	571923339	/nfs/dbraw/zinc/92/33/39/571923339.db2.gz	FYRCYULRFJUGGF-JGVFFNPUSA-N	0	0	142.198	0.696	10	30		ACEERN
C#CC[C@H](NN)[C@H](C)CSC	300778474	571923356	/nfs/dbraw/zinc/92/33/56/571923356.db2.gz	UAFWSYQMODTVLF-SFYZADRCSA-N	0	0	172.297	0.841	10	30		ACEERN
CC(=O)ON1CCCCC1	39381381	571923366	/nfs/dbraw/zinc/92/33/66/571923366.db2.gz	HAGVWBQWCRHRRA-UHFFFAOYSA-N	0	0	143.186	0.950	10	30		ACEERN
C=C[C@H](C)[C@H]1C(=O)C=C[C@H]1O	39376509	571923380	/nfs/dbraw/zinc/92/33/80/571923380.db2.gz	XKQAKDFQTRPWPW-LKEWCRSYSA-N	0	0	152.193	0.925	10	30		ACEERN
COC[C@@H](C)OC[C@@H](O)CC#N	234741423	571923397	/nfs/dbraw/zinc/92/33/97/571923397.db2.gz	PERJTFYPVHIJNV-SFYZADRCSA-N	0	0	173.212	0.312	10	30		ACEERN
C=C[C@H](O)[C@H](C=O)CSC	39366162	571923433	/nfs/dbraw/zinc/92/34/33/571923433.db2.gz	MDXKUXXJYQFBPX-RQJHMYQMSA-N	0	0	160.238	0.711	10	30		ACEERN
C[C@H](CO)[C@@H](C)NC(=O)CCS	235480849	571923633	/nfs/dbraw/zinc/92/36/33/571923633.db2.gz	KERZZMLSLCTYGO-RNFRBKRXSA-N	0	0	191.296	0.439	10	30		ACEERN
C#C[C@H](C)[C@@H]1C(=O)C=C[C@H]1O	39376552	571923502	/nfs/dbraw/zinc/92/35/02/571923502.db2.gz	NOIHFKQKCJZCJR-OOZYFLPDSA-N	0	0	150.177	0.372	10	30		ACEERN
CCCNC(=O)CSC[C@@H]1CO1	300780807	571923535	/nfs/dbraw/zinc/92/35/35/571923535.db2.gz	UVDKDKJGNOZTSJ-ZETCQYMHSA-N	0	0	189.280	0.645	10	30		ACEERN
C#CC[C@@H](NN)[C@H](C)CSC	300778471	571923573	/nfs/dbraw/zinc/92/35/73/571923573.db2.gz	UAFWSYQMODTVLF-HTQZYQBOSA-N	0	0	172.297	0.841	10	30		ACEERN
C=CCNC(=O)CN(CC=C)C(C)=O	140178578	571923606	/nfs/dbraw/zinc/92/36/06/571923606.db2.gz	BGSBUJWQKHAGLX-UHFFFAOYSA-N	0	0	196.250	0.323	10	30		ACEERN
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C[C@@H]1C(=O)C=C[C@@H]1O	39376515	571923715	/nfs/dbraw/zinc/92/37/15/571923715.db2.gz	YBOSXQPPIAJHBR-WHFBIAKZSA-N	0	0	112.128	0.122	10	30		ACEERN
CC(C)[C@@H]1C(=O)C=C[C@@H]1O	39376526	571923805	/nfs/dbraw/zinc/92/38/05/571923805.db2.gz	DHZISXYGHCFXSZ-XPUUQOCRSA-N	0	0	140.182	0.758	10	30		ACEERN
CC(C)C1=C[C@H](O)CC1=O	39376562	571923792	/nfs/dbraw/zinc/92/37/92/571923792.db2.gz	XSBHNMVZRABHFN-LURJTMIESA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@@H]1C(=O)C=C[C@H]1O	39376514	571923885	/nfs/dbraw/zinc/92/38/85/571923885.db2.gz	YBOSXQPPIAJHBR-CRCLSJGQSA-N	0	0	112.128	0.122	10	30		ACEERN
C#CC[C@@H]1C(=O)C=C[C@@]1(C)O	39376126	571923971	/nfs/dbraw/zinc/92/39/71/571923971.db2.gz	BLXRCUAXNAVKIQ-VXNVDRBHSA-N	0	0	150.177	0.516	10	30		ACEERN
C=C[C@H](O)[C@@H](C=O)CSC	39366163	571924092	/nfs/dbraw/zinc/92/40/92/571924092.db2.gz	MDXKUXXJYQFBPX-BQBZGAKWSA-N	0	0	160.238	0.711	10	30		ACEERN
CCC(=O)O[C@@H](C)C=O	39383493	571924127	/nfs/dbraw/zinc/92/41/27/571924127.db2.gz	CZAGJAZQBNCZEC-YFKPBYRVSA-N	0	0	130.143	0.527	10	30		ACEERN
C#C[C@H](C)C1=C[C@@H](O)CC1=O	39376582	571924167	/nfs/dbraw/zinc/92/41/67/571924167.db2.gz	PWZKSPVBBMTYIL-NKWVEPMBSA-N	0	0	150.177	0.516	10	30		ACEERN
C#CC[C@@H]1C(=O)C=C[C@H]1O	39376528	571924222	/nfs/dbraw/zinc/92/42/22/571924222.db2.gz	BFSFRKPXQRZGQB-NKWVEPMBSA-N	0	0	136.150	0.126	10	30		ACEERN
C#CC[C@H]1C(=O)C=C[C@H]1O	39376527	571924248	/nfs/dbraw/zinc/92/42/48/571924248.db2.gz	BFSFRKPXQRZGQB-RNFRBKRXSA-N	0	0	136.150	0.126	10	30		ACEERN
C#C[C@H](C)[C@H]1C(=O)C=C[C@H]1O	39376550	571924545	/nfs/dbraw/zinc/92/45/45/571924545.db2.gz	NOIHFKQKCJZCJR-LKEWCRSYSA-N	0	0	150.177	0.372	10	30		ACEERN
CC[C@H](C=O)OC(C)=O	39375529	571924549	/nfs/dbraw/zinc/92/45/49/571924549.db2.gz	IYOJOSWOUUPBRK-ZCFIWIBFSA-N	0	0	130.143	0.527	10	30		ACEERN
CC1=CC(=O)[C@@](C)(O)O1	39367983	571924292	/nfs/dbraw/zinc/92/42/92/571924292.db2.gz	XBNOMVVZRZJABU-LURJTMIESA-N	0	0	128.127	0.198	10	30		ACEERN
C#CC[C@H]1C(=O)C=C[C@@]1(C)O	39376124	571924398	/nfs/dbraw/zinc/92/43/98/571924398.db2.gz	BLXRCUAXNAVKIQ-IONNQARKSA-N	0	0	150.177	0.516	10	30		ACEERN
CCC(=O)OCCC=O	39347478	571924560	/nfs/dbraw/zinc/92/45/60/571924560.db2.gz	VRRVETKCDNFOPH-UHFFFAOYSA-N	0	0	130.143	0.529	10	30		ACEERN
CC(C)[C@H]1C(=O)C=C[C@H]1O	39376524	571924588	/nfs/dbraw/zinc/92/45/88/571924588.db2.gz	DHZISXYGHCFXSZ-HTRCEHHLSA-N	0	0	140.182	0.758	10	30		ACEERN
C#C[C@H](C)C1=C[C@H](O)CC1=O	39376580	571924624	/nfs/dbraw/zinc/92/46/24/571924624.db2.gz	PWZKSPVBBMTYIL-BQBZGAKWSA-N	0	0	150.177	0.516	10	30		ACEERN
Cc1nc(C#N)cn1C	39073508	571924686	/nfs/dbraw/zinc/92/46/86/571924686.db2.gz	DEVNETUWQSPIRE-UHFFFAOYSA-N	0	0	121.143	0.600	10	30		ACEERN
CO[C@@H](C)Cc1noc(CC#N)n1	234740150	571924703	/nfs/dbraw/zinc/92/47/03/571924703.db2.gz	ZSOGICDXAJJSQG-LURJTMIESA-N	0	0	181.195	0.713	10	30		ACEERN
O=C1C=CC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]12	39381701	571924837	/nfs/dbraw/zinc/92/48/37/571924837.db2.gz	UIXYGIPFKTYICW-YNFQOJQRSA-N	0	0	176.171	0.264	10	30		ACEERN
C#CC[C@@H]1C(=O)C=C[C@]1(C)O	39376125	571924997	/nfs/dbraw/zinc/92/49/97/571924997.db2.gz	BLXRCUAXNAVKIQ-APPZFPTMSA-N	0	0	150.177	0.516	10	30		ACEERN
CC[C@@H]1C(=O)C=C[C@H]1O	39376517	571925013	/nfs/dbraw/zinc/92/50/13/571925013.db2.gz	YBYBHQDUFSBDDA-NTSWFWBYSA-N	0	0	126.155	0.512	10	30		ACEERN
CC[C@@H]1C(=O)C=C[C@@H]1O	39376519	571925030	/nfs/dbraw/zinc/92/50/30/571925030.db2.gz	YBYBHQDUFSBDDA-WDSKDSINSA-N	0	0	126.155	0.512	10	30		ACEERN
C#CC[C@@H]1C(=O)C=C[C@@H]1O	39376530	571925088	/nfs/dbraw/zinc/92/50/88/571925088.db2.gz	BFSFRKPXQRZGQB-BQBZGAKWSA-N	0	0	136.150	0.126	10	30		ACEERN
COC(=O)[C@@H]1O[C@@H]1/C=C\C(C)=O	385565383	571925121	/nfs/dbraw/zinc/92/51/21/571925121.db2.gz	PRQHVPBNFVIYKV-MLTUQKMXSA-N	0	0	170.164	0.072	10	30		ACEERN
CCC(=O)O[C@H](C)C=O	39383494	571925132	/nfs/dbraw/zinc/92/51/32/571925132.db2.gz	CZAGJAZQBNCZEC-RXMQYKEDSA-N	0	0	130.143	0.527	10	30		ACEERN
C#CCC1=C[C@H](O)CC1=O	39376566	571925174	/nfs/dbraw/zinc/92/51/74/571925174.db2.gz	QGZRURGVDVUAJB-ZETCQYMHSA-N	0	0	136.150	0.270	10	30		ACEERN
C=C[C@@H](O)[C@@H](C=O)CSC	39366161	571925204	/nfs/dbraw/zinc/92/52/04/571925204.db2.gz	MDXKUXXJYQFBPX-NKWVEPMBSA-N	0	0	160.238	0.711	10	30		ACEERN
C#CC[C@H]1C(=O)C=C[C@@H]1O	39376529	571925286	/nfs/dbraw/zinc/92/52/86/571925286.db2.gz	BFSFRKPXQRZGQB-RQJHMYQMSA-N	0	0	136.150	0.126	10	30		ACEERN
C=C[C@@H](O)[C@H](C=O)CSC	39366160	571925324	/nfs/dbraw/zinc/92/53/24/571925324.db2.gz	MDXKUXXJYQFBPX-RNFRBKRXSA-N	0	0	160.238	0.711	10	30		ACEERN
C#CCC1=C[C@@H](O)CC1=O	39376567	571925355	/nfs/dbraw/zinc/92/53/55/571925355.db2.gz	QGZRURGVDVUAJB-SSDOTTSWSA-N	0	0	136.150	0.270	10	30		ACEERN
C#C[C@@H](C)C1=C[C@@H](O)CC1=O	39376583	571925480	/nfs/dbraw/zinc/92/54/80/571925480.db2.gz	PWZKSPVBBMTYIL-RNFRBKRXSA-N	0	0	150.177	0.516	10	30		ACEERN
C#CC[C@H]1C(=O)C=C[C@]1(C)O	39376123	571925511	/nfs/dbraw/zinc/92/55/11/571925511.db2.gz	BLXRCUAXNAVKIQ-CBAPKCEASA-N	0	0	150.177	0.516	10	30		ACEERN
CC[C@H]1C(=O)C=C[C@@H]1O	39376518	571925546	/nfs/dbraw/zinc/92/55/46/571925546.db2.gz	YBYBHQDUFSBDDA-RITPCOANSA-N	0	0	126.155	0.512	10	30		ACEERN
CC1=CC(=O)C1	39377337	571925566	/nfs/dbraw/zinc/92/55/66/571925566.db2.gz	GGBRZAUSFUAYIP-UHFFFAOYSA-N	0	0	82.102	0.906	10	30		ACEERN
O=CC/C=C/[C@@H]1CCCS1(=O)=O	687680992	571925601	/nfs/dbraw/zinc/92/56/01/571925601.db2.gz	HHOGDQGCYNFLHO-YKXFLQSUSA-N	0	0	188.248	0.709	10	30		ACEERN
COCc1noc(C[C@H](C)C#N)n1	234746345	571925614	/nfs/dbraw/zinc/92/56/14/571925614.db2.gz	ARMJADUIEMZSLD-LURJTMIESA-N	0	0	181.195	0.918	10	30		ACEERN
CC[C@H]1C(=O)C=C[C@H]1O	39376516	571925623	/nfs/dbraw/zinc/92/56/23/571925623.db2.gz	YBYBHQDUFSBDDA-PHDIDXHHSA-N	0	0	126.155	0.512	10	30		ACEERN
CCCC1=NC(=N)NC1=NO	39369546	571925648	/nfs/dbraw/zinc/92/56/48/571925648.db2.gz	ADAGQWYJBPDPBZ-UHFFFAOYSA-N	0	0	154.173	0.344	10	30		ACEERN
C[C@H]1C(=O)C=C[C@H]1O	39376513	571925665	/nfs/dbraw/zinc/92/56/65/571925665.db2.gz	YBOSXQPPIAJHBR-RFZPGFLSSA-N	0	0	112.128	0.122	10	30		ACEERN
C#C[C@@H](C)C1=C[C@H](O)CC1=O	39376581	571925713	/nfs/dbraw/zinc/92/57/13/571925713.db2.gz	PWZKSPVBBMTYIL-RQJHMYQMSA-N	0	0	150.177	0.516	10	30		ACEERN
C[C@H](CO)NC[C@H](C#N)C(F)(F)F	235491386	571925741	/nfs/dbraw/zinc/92/57/41/571925741.db2.gz	TUEDJVPTFLEUKR-RITPCOANSA-N	0	0	196.172	0.659	10	30		ACEERN
N#Cc1ccn2c1OCC2	24406044	571925890	/nfs/dbraw/zinc/92/58/90/571925890.db2.gz	VYWXGTHFZHVVQJ-UHFFFAOYSA-N	0	0	134.138	0.752	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@H](COC)C(=O)[O-]	234743841	571926107	/nfs/dbraw/zinc/92/61/07/571926107.db2.gz	WMIORGDGABDKFR-HTQZYQBOSA-N	0	0	185.223	0.087	10	30		ACEERN
O=CC/C=C/[C@H]1CCCS1(=O)=O	687680991	571926633	/nfs/dbraw/zinc/92/66/33/571926633.db2.gz	HHOGDQGCYNFLHO-WTJMVXMFSA-N	0	0	188.248	0.709	10	30		ACEERN
c1cc2nnnn2cc1[C@H]1CO1	39392654	571926770	/nfs/dbraw/zinc/92/67/70/571926770.db2.gz	TVXRYHYPEULSPZ-ZCFIWIBFSA-N	0	0	162.152	0.196	10	30		ACEERN
C[C@H](CCC#N)C(N)=O	39408728	571926891	/nfs/dbraw/zinc/92/68/91/571926891.db2.gz	SIBXZDOTLROADS-RXMQYKEDSA-N	0	0	126.159	0.412	10	30		ACEERN
CN(CCCO)C(=O)CCS	300782416	571926940	/nfs/dbraw/zinc/92/69/40/571926940.db2.gz	VKLYNWQZYIXXHY-UHFFFAOYSA-N	0	0	177.269	0.147	10	30		ACEERN
CC1(C)O[C@H]2[C@H](O)C=CC(=O)[C@@H]2O1	196146314	571927032	/nfs/dbraw/zinc/92/70/32/571927032.db2.gz	HGCFQLJTJYOOEV-DTLFHODZSA-N	0	0	184.191	0.006	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@H](COC)C(=O)[O-]	234743764	571927222	/nfs/dbraw/zinc/92/72/22/571927222.db2.gz	JJBGTGZBCARPEA-RNFRBKRXSA-N	0	0	173.212	0.250	10	30		ACEERN
COCc1noc(C[C@H](O)CC#N)n1	234746443	571927628	/nfs/dbraw/zinc/92/76/28/571927628.db2.gz	XFSKVSFHXXEPKP-ZCFIWIBFSA-N	0	0	197.194	0.033	10	30		ACEERN
CCO[C@H](C)O[C@@H](C)C=O	39592727	571933386	/nfs/dbraw/zinc/93/33/86/571933386.db2.gz	PTTZREOPIFGPAT-BQBZGAKWSA-N	0	0	146.186	0.973	10	30		ACEERN
N#Cc1coc2nncnc12	24429452	571927732	/nfs/dbraw/zinc/92/77/32/571927732.db2.gz	YCXZMHCMGITXCE-UHFFFAOYSA-N	0	0	146.109	0.489	10	30		ACEERN
c1cc2nnnn2cc1[C@@H]1CO1	39392653	571927734	/nfs/dbraw/zinc/92/77/34/571927734.db2.gz	TVXRYHYPEULSPZ-LURJTMIESA-N	0	0	162.152	0.196	10	30		ACEERN
CCOc1nc(N)c(C#N)nc1Cl	39384814	571927869	/nfs/dbraw/zinc/92/78/69/571927869.db2.gz	OLHLJXHGVLSMTL-UHFFFAOYSA-N	0	0	198.613	0.983	10	30		ACEERN
CC1(C)N[C@H](C#N)CS1	39416957	571928434	/nfs/dbraw/zinc/92/84/34/571928434.db2.gz	ROEFZSQSSMQDAU-RXMQYKEDSA-N	0	0	142.227	0.951	10	30		ACEERN
C[C@H](CS)C(N)=O	39392413	571927973	/nfs/dbraw/zinc/92/79/73/571927973.db2.gz	AHOVYFXGVWHOFW-GSVOUGTGSA-N	0	0	119.189	0.038	10	30		ACEERN
COC[C@@H](CN[C@@H](C)C#N)OC	234746097	571927949	/nfs/dbraw/zinc/92/79/49/571927949.db2.gz	WMHGQKMSWYEBLM-JGVFFNPUSA-N	0	0	172.228	0.149	10	30		ACEERN
O=CC/C=C/[C@@H]1CCS(=O)(=O)C1	687680996	571928001	/nfs/dbraw/zinc/92/80/01/571928001.db2.gz	LNLHPJBWNQKXQG-YUQHSTNDSA-N	0	0	188.248	0.566	10	30		ACEERN
COCc1noc(C[C@@H](C)C#N)n1	234746170	571928010	/nfs/dbraw/zinc/92/80/10/571928010.db2.gz	ARMJADUIEMZSLD-ZCFIWIBFSA-N	0	0	181.195	0.918	10	30		ACEERN
O=CC/C=C/[C@H]1CCS(=O)(=O)C1	687680995	571928094	/nfs/dbraw/zinc/92/80/94/571928094.db2.gz	LNLHPJBWNQKXQG-LKVYWMSASA-N	0	0	188.248	0.566	10	30		ACEERN
C#CCN(CC#N)C(=O)CSC	300790753	571928754	/nfs/dbraw/zinc/92/87/54/571928754.db2.gz	XVPPBGPIHXXHSL-UHFFFAOYSA-N	0	0	182.248	0.335	10	30		ACEERN
CO[C@@]1(C#N)CO[C@H](C)C1	401536018	571928792	/nfs/dbraw/zinc/92/87/92/571928792.db2.gz	RSXFCQAHRRMGMO-RQJHMYQMSA-N	0	0	141.170	0.704	10	30		ACEERN
COCN1C=CC(=O)CC1	39471090	571928830	/nfs/dbraw/zinc/92/88/30/571928830.db2.gz	NTIVCZITVBJMCA-UHFFFAOYSA-N	0	0	141.170	0.379	10	30		ACEERN
CC#CCNCc1ccc(CO)o1	160594782	571928848	/nfs/dbraw/zinc/92/88/48/571928848.db2.gz	WECOYRNNELOXMH-UHFFFAOYSA-N	0	0	179.219	0.885	10	30		ACEERN
C[C@H]1N[C@H](C#N)CS1	39416968	571928881	/nfs/dbraw/zinc/92/88/81/571928881.db2.gz	PSISOMNVFQHOLZ-CRCLSJGQSA-N	0	0	128.200	0.561	10	30		ACEERN
CO[C@]1(C#N)CO[C@H](C)C1	401536017	571929014	/nfs/dbraw/zinc/92/90/14/571929014.db2.gz	RSXFCQAHRRMGMO-RNFRBKRXSA-N	0	0	141.170	0.704	10	30		ACEERN
C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2[C@@H]1C=O	39433914	571929078	/nfs/dbraw/zinc/92/90/78/571929078.db2.gz	HSCRZBIHENNWDN-XUTVFYLZSA-N	0	0	168.192	0.773	10	30		ACEERN
N#CNC1=NCCCc2nccn21	39474869	571929122	/nfs/dbraw/zinc/92/91/22/571929122.db2.gz	RNEGTVLWTBKSNT-UHFFFAOYSA-N	0	0	175.195	0.104	10	30		ACEERN
COC(=O)/C=C1\[C@@H](C#N)CCCN1C	687681644	571929169	/nfs/dbraw/zinc/92/91/69/571929169.db2.gz	ZBVHUVTZHBWOCM-GTUWVTDSSA-N	0	0	194.234	0.909	10	30		ACEERN
C=C1[C@H]2C=CC(=O)[C@@H]12	39435247	571929177	/nfs/dbraw/zinc/92/91/77/571929177.db2.gz	ZKALWRGMDSCTBK-VDTYLAMSSA-N	0	0	106.124	0.928	10	30		ACEERN
C[C@@H]1C[C@H](N(C)C(=O)CC#N)CO1	401332237	571929183	/nfs/dbraw/zinc/92/91/83/571929183.db2.gz	CUSHOFWNHDTPBH-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
C/C(=N\N)c1ccccc(=O)c1N	39474798	571929369	/nfs/dbraw/zinc/92/93/69/571929369.db2.gz	PFEPTODLEWPOMZ-WUXMJOGZSA-N	0	0	177.207	0.312	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)C(=O)CC#N)CO1	401332232	571929387	/nfs/dbraw/zinc/92/93/87/571929387.db2.gz	CUSHOFWNHDTPBH-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
COC[C@@](C#N)(OCCO)C1CC1	234748970	571934512	/nfs/dbraw/zinc/93/45/12/571934512.db2.gz	CANVDKYQKLNPMW-SECBINFHSA-N	0	0	185.223	0.314	10	30		ACEERN
C[C@H]1N[C@@H](C#N)CS1	39416970	571929436	/nfs/dbraw/zinc/92/94/36/571929436.db2.gz	PSISOMNVFQHOLZ-WHFBIAKZSA-N	0	0	128.200	0.561	10	30		ACEERN
C#CCN(CC#N)C(=O)N(CC)CC	300792710	571929664	/nfs/dbraw/zinc/92/96/64/571929664.db2.gz	CHSCMTMJMXYTNM-UHFFFAOYSA-N	0	0	193.250	0.907	10	30		ACEERN
C[C@H]1C[C@@H](N(C)C(=O)CC#N)CO1	401332236	571930440	/nfs/dbraw/zinc/93/04/40/571930440.db2.gz	CUSHOFWNHDTPBH-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]1C[C@H](N(C)C(=O)CC#N)CO1	401332238	571929733	/nfs/dbraw/zinc/92/97/33/571929733.db2.gz	CUSHOFWNHDTPBH-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
C#C[C@H](CCO)O[C@H]1CCCCO1	34622206	571935982	/nfs/dbraw/zinc/93/59/82/571935982.db2.gz	FCJKCFMXEVWSJP-ZJUUUORDSA-N	0	0	184.235	0.914	10	30		ACEERN
Cc1cn2c(n1)CCCN=C2NC#N	39474870	571929862	/nfs/dbraw/zinc/92/98/62/571929862.db2.gz	YZWUWCDUTFWDOC-UHFFFAOYSA-N	0	0	189.222	0.413	10	30		ACEERN
NC(=O)N=C(N)C=Cc1ccco1	39423741	571929962	/nfs/dbraw/zinc/92/99/62/571929962.db2.gz	IVODPXZREGZEMV-ONEGZZNKSA-N	0	0	179.179	0.729	10	30		ACEERN
CC1(C)N[C@@H](C#N)CS1	39416958	571930466	/nfs/dbraw/zinc/93/04/66/571930466.db2.gz	ROEFZSQSSMQDAU-YFKPBYRVSA-N	0	0	142.227	0.951	10	30		ACEERN
C[C@@H]1N[C@H](C#N)CS1	39416967	571930753	/nfs/dbraw/zinc/93/07/53/571930753.db2.gz	PSISOMNVFQHOLZ-RFZPGFLSSA-N	0	0	128.200	0.561	10	30		ACEERN
CC1(C)CO[C@]2(C)[C@H](C#N)CON12	39425968	571930876	/nfs/dbraw/zinc/93/08/76/571930876.db2.gz	SIWWTMHIBVSOAQ-VXNVDRBHSA-N	0	0	182.223	0.898	10	30		ACEERN
CSC(=NCc1ncc[nH]1)NC#N	39474863	571930925	/nfs/dbraw/zinc/93/09/25/571930925.db2.gz	LGRPNRNIFMEGRA-UHFFFAOYSA-N	0	0	195.251	0.699	10	30		ACEERN
C[C@@H]1N[C@@H](C#N)CS1	39416969	571930933	/nfs/dbraw/zinc/93/09/33/571930933.db2.gz	PSISOMNVFQHOLZ-UHNVWZDZSA-N	0	0	128.200	0.561	10	30		ACEERN
COC[C@@](C#N)(OCCCO)C1CC1	234748762	571931079	/nfs/dbraw/zinc/93/10/79/571931079.db2.gz	TWKCHWONQLOZOA-SNVBAGLBSA-N	0	0	199.250	0.704	10	30		ACEERN
CO[C@]1(C#N)CO[C@@H](C)C1	401536016	571931336	/nfs/dbraw/zinc/93/13/36/571931336.db2.gz	RSXFCQAHRRMGMO-NKWVEPMBSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@@]1(C#N)CO[C@@H](C)C1	401536014	571931529	/nfs/dbraw/zinc/93/15/29/571931529.db2.gz	RSXFCQAHRRMGMO-BQBZGAKWSA-N	0	0	141.170	0.704	10	30		ACEERN
C=CCNC(=O)C(=O)N(CC)CC	170390401	571931561	/nfs/dbraw/zinc/93/15/61/571931561.db2.gz	USSCUZGUYDTBAE-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
COC(=O)C[C@@H]1CC(=O)C[C@@H]1C=O	220914167	571931580	/nfs/dbraw/zinc/93/15/80/571931580.db2.gz	HSYXJXAUIXFAJF-NKWVEPMBSA-N	0	0	184.191	0.344	10	30		ACEERN
C=C(C[NH2+][C@H]1CC[C@@H](OC)C1)C(=O)[O-]	234747954	571931732	/nfs/dbraw/zinc/93/17/32/571931732.db2.gz	LPTIVVXAGLBAGH-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
C/C(=N\O)S[C@@H](C)CC(N)=O	39600157	571931749	/nfs/dbraw/zinc/93/17/49/571931749.db2.gz	SPJMUVDXINUSCM-FMAAMLBYSA-N	0	0	176.241	0.791	10	30		ACEERN
COCCOCCCOCCS	234752242	571932455	/nfs/dbraw/zinc/93/24/55/571932455.db2.gz	DLFXYXZMWBBZFP-UHFFFAOYSA-N	0	0	194.296	0.986	10	30		ACEERN
CC(C)(S)[C@@H]([NH3+])P(=O)([O-])[O-]	39601101	571931907	/nfs/dbraw/zinc/93/19/07/571931907.db2.gz	WHVPVIJWNQYBFM-VKHMYHEASA-N	0	0	185.185	0.157	10	30		ACEERN
N#CCC(=O)Nc1ccc(Cl)nn1	170182146	571932463	/nfs/dbraw/zinc/93/24/63/571932463.db2.gz	QGGNOOZQBXZFBA-UHFFFAOYSA-N	0	0	196.597	0.982	10	30		ACEERN
CC#CC[C@@H](O)[C@](C)(O)CC	233963202	571932013	/nfs/dbraw/zinc/93/20/13/571932013.db2.gz	UBTHXPASGJVDDT-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
C#CCN(CC#N)C(=O)CCCOC	300789336	571932038	/nfs/dbraw/zinc/93/20/38/571932038.db2.gz	BRLCOEMPJZBOQU-UHFFFAOYSA-N	0	0	194.234	0.398	10	30		ACEERN
CC(C)(S)[C@@H]([NH3+])[P@@](C)(=O)[O-]	39601105	571931956	/nfs/dbraw/zinc/93/19/56/571931956.db2.gz	UIJABCBJRJSEMH-BYPYZUCNSA-N	0	0	183.213	0.880	10	30		ACEERN
N#Cc1noc2c1CCO2	24445947	571932143	/nfs/dbraw/zinc/93/21/43/571932143.db2.gz	DWINGWSTKOOBLJ-UHFFFAOYSA-N	0	0	136.110	0.481	10	30		ACEERN
C#CC[S@](=O)CC	198856045	571932156	/nfs/dbraw/zinc/93/21/56/571932156.db2.gz	ANGKOZBNDQVCRD-SSDOTTSWSA-N	0	0	116.185	0.388	10	30		ACEERN
C#CCC[C@@H](O)[C@](C)(O)CC	233963267	571932205	/nfs/dbraw/zinc/93/22/05/571932205.db2.gz	UNXXWOHZUJIONB-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
CC(C)(S)[C@H]([NH3+])P(=O)([O-])[O-]	39601103	571932221	/nfs/dbraw/zinc/93/22/21/571932221.db2.gz	WHVPVIJWNQYBFM-GSVOUGTGSA-N	0	0	185.185	0.157	10	30		ACEERN
CC(=O)C1C(C)=[NH+]C(N)=C1C	39568885	571932246	/nfs/dbraw/zinc/93/22/46/571932246.db2.gz	HFIBZTJBAMIZOR-SCSAIBSYSA-N	0	0	152.197	0.856	10	30		ACEERN
CN(C)/N=C1\NC(=O)c2cccnc21	39616328	571932433	/nfs/dbraw/zinc/93/24/33/571932433.db2.gz	XMPMZHGPFTYJHL-UHFFFAOYSA-N	0	0	190.206	0.048	10	30		ACEERN
C=CCNC(=S)Nc1cc[nH]n1	170296688	571933017	/nfs/dbraw/zinc/93/30/17/571933017.db2.gz	LBABLJHUOCSIMY-UHFFFAOYSA-N	0	0	182.252	0.882	10	30		ACEERN
CC(C)(S)[C@H]([NH3+])[P@@](C)(=O)[O-]	39601107	571933251	/nfs/dbraw/zinc/93/32/51/571933251.db2.gz	UIJABCBJRJSEMH-SCSAIBSYSA-N	0	0	183.213	0.880	10	30		ACEERN
COC[C@]1(C)O[C@@]1(Cl)C(=O)OC	234750477	571933309	/nfs/dbraw/zinc/93/33/09/571933309.db2.gz	OTJCBJSJAABFDE-BQBZGAKWSA-N	0	0	194.614	0.530	10	30		ACEERN
CC[C@@H](C)N1CC(=O)ON1	38609704	571933327	/nfs/dbraw/zinc/93/33/27/571933327.db2.gz	JJQQBAOLCFGQJG-RXMQYKEDSA-N	0	0	144.174	0.063	10	30		ACEERN
SC1N=CC=N1	39566007	571933329	/nfs/dbraw/zinc/93/33/29/571933329.db2.gz	BZVBQWQDSDMKHT-UHFFFAOYSA-N	0	0	100.146	0.355	10	30		ACEERN
CSC(N)=NC(=O)NC(C)C	39619073	571933345	/nfs/dbraw/zinc/93/33/45/571933345.db2.gz	YDIZBCRYBLADKH-UHFFFAOYSA-N	0	0	175.257	0.782	10	30		ACEERN
C=CCCN1C(=O)CNC(=O)C[C@@H]1C	711265397	571933374	/nfs/dbraw/zinc/93/33/74/571933374.db2.gz	MAEPYGISJFLRQH-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C[C@@H](C#N)Cc1nc(CCO)no1	235494255	571933409	/nfs/dbraw/zinc/93/34/09/571933409.db2.gz	DPWYOFSKJWPRBK-ZCFIWIBFSA-N	0	0	181.195	0.307	10	30		ACEERN
C#CC[C@@H](O)[C@](C)(O)CC	233963194	571933437	/nfs/dbraw/zinc/93/34/37/571933437.db2.gz	ORUVFAAGGDITQA-HTQZYQBOSA-N	0	0	142.198	0.532	10	30		ACEERN
CCO[C@@H](C)O[C@@H](C)C=O	39592725	571933640	/nfs/dbraw/zinc/93/36/40/571933640.db2.gz	PTTZREOPIFGPAT-NKWVEPMBSA-N	0	0	146.186	0.973	10	30		ACEERN
CC(C)(O)CS	39613487	571933671	/nfs/dbraw/zinc/93/36/71/571933671.db2.gz	FEMWXGBGVVJDFO-UHFFFAOYSA-N	0	0	106.190	0.687	10	30		ACEERN
CC(C)NC(=O)NCCS	170283111	571933742	/nfs/dbraw/zinc/93/37/42/571933742.db2.gz	YPYYQPSBJDYPBK-UHFFFAOYSA-N	0	0	162.258	0.624	10	30		ACEERN
CC[C@H](C)N1CC(=O)ON1	38609705	571933764	/nfs/dbraw/zinc/93/37/64/571933764.db2.gz	JJQQBAOLCFGQJG-YFKPBYRVSA-N	0	0	144.174	0.063	10	30		ACEERN
CN(C(=O)CCS)C1CC1	234275693	571933827	/nfs/dbraw/zinc/93/38/27/571933827.db2.gz	QARKVAMWKLXADE-UHFFFAOYSA-N	0	0	159.254	0.927	10	30		ACEERN
COC[C@]1(C)O[C@]1(Cl)C(=O)OC	234750514	571933890	/nfs/dbraw/zinc/93/38/90/571933890.db2.gz	OTJCBJSJAABFDE-NKWVEPMBSA-N	0	0	194.614	0.530	10	30		ACEERN
C[C@@H](C#N)Cc1nc(CN(C)C)no1	235494316	571934085	/nfs/dbraw/zinc/93/40/85/571934085.db2.gz	NTCZNZKFEVIYQR-SSDOTTSWSA-N	0	0	194.238	0.833	10	30		ACEERN
CCO[C@@H](C)O[C@H](C)C=O	39592728	571934166	/nfs/dbraw/zinc/93/41/66/571934166.db2.gz	PTTZREOPIFGPAT-RNFRBKRXSA-N	0	0	146.186	0.973	10	30		ACEERN
CCO[C@H](C)O[C@H](C)C=O	39592730	571934315	/nfs/dbraw/zinc/93/43/15/571934315.db2.gz	PTTZREOPIFGPAT-RQJHMYQMSA-N	0	0	146.186	0.973	10	30		ACEERN
CN(C)/N=C1\NC(=O)c2ccncc21	39616329	571934544	/nfs/dbraw/zinc/93/45/44/571934544.db2.gz	CFPDICDXNKAENB-UHFFFAOYSA-N	0	0	190.206	0.048	10	30		ACEERN
C/C(=N\O)S[C@H](C)CC(N)=O	39600160	571934637	/nfs/dbraw/zinc/93/46/37/571934637.db2.gz	SPJMUVDXINUSCM-HZOQHOJKSA-N	0	0	176.241	0.791	10	30		ACEERN
CC(C)(CO)NC(=O)CCS	170231025	571934678	/nfs/dbraw/zinc/93/46/78/571934678.db2.gz	AZWKRHZZUVLKJT-UHFFFAOYSA-N	0	0	177.269	0.193	10	30		ACEERN
C[C@@H]1CC[C@](O)(CC#N)CO1	401550190	571934690	/nfs/dbraw/zinc/93/46/90/571934690.db2.gz	YNIFQPZNXQEABV-SFYZADRCSA-N	0	0	155.197	0.830	10	30		ACEERN
COCCC(=O)NCCS	170210580	571934763	/nfs/dbraw/zinc/93/47/63/571934763.db2.gz	AVSVBLOJZRTBRQ-UHFFFAOYSA-N	0	0	163.242	0.069	10	30		ACEERN
C[C@@H]1CC[C@@](O)(CC#N)CO1	401550186	571934902	/nfs/dbraw/zinc/93/49/02/571934902.db2.gz	YNIFQPZNXQEABV-HTQZYQBOSA-N	0	0	155.197	0.830	10	30		ACEERN
Cc1cnn(CCN[C@@H](C)C#N)c1	235499239	571935062	/nfs/dbraw/zinc/93/50/62/571935062.db2.gz	GNFREZJSARJPOA-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
C=CCCN1C(=O)CNC(=O)C[C@H]1C	711265396	571935220	/nfs/dbraw/zinc/93/52/20/571935220.db2.gz	MAEPYGISJFLRQH-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C[C@H]1CC[C@@](O)(CC#N)CO1	401550189	571935231	/nfs/dbraw/zinc/93/52/31/571935231.db2.gz	YNIFQPZNXQEABV-JGVFFNPUSA-N	0	0	155.197	0.830	10	30		ACEERN
C[C@H]1CC[C@](O)(CC#N)CO1	401550192	571935291	/nfs/dbraw/zinc/93/52/91/571935291.db2.gz	YNIFQPZNXQEABV-YUMQZZPRSA-N	0	0	155.197	0.830	10	30		ACEERN
C#C[C@H](C)[NH2+]CCn1cc(C)cn1	235499227	571935338	/nfs/dbraw/zinc/93/53/38/571935338.db2.gz	GSRJSYHUIBCZSX-JTQLQIEISA-N	0	0	177.251	0.803	10	30		ACEERN
C[C@H](O)C(C)(C)C=O	39647751	571935383	/nfs/dbraw/zinc/93/53/83/571935383.db2.gz	YHAVDEXZIDBAAE-YFKPBYRVSA-N	0	0	116.160	0.592	10	30		ACEERN
NC(=S)NN=C(N)c1ccccc1	39642669	571935525	/nfs/dbraw/zinc/93/55/25/571935525.db2.gz	ITZVMXKZBNIJGB-UHFFFAOYSA-N	0	0	194.263	0.551	10	30		ACEERN
O=C(NCCS)c1cnccn1	79562915	571935768	/nfs/dbraw/zinc/93/57/68/571935768.db2.gz	REOCRSJFMPIQNH-UHFFFAOYSA-N	0	0	183.236	0.136	10	30		ACEERN
N#CCCOCCCCO	39644518	571935770	/nfs/dbraw/zinc/93/57/70/571935770.db2.gz	CCVCGLQQCWENGL-UHFFFAOYSA-N	0	0	143.186	0.689	10	30		ACEERN
C#CCC[NH2+]Cc1cnoc1	69769511	571935858	/nfs/dbraw/zinc/93/58/58/571935858.db2.gz	ZINWMEXWZRNVER-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
C[C@@H](C#N)NCC[C@H]1CCOC1	235505141	571936097	/nfs/dbraw/zinc/93/60/97/571936097.db2.gz	VOBWVHOHFUFQSA-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
CNN=C1C(=O)Nc2c(C)cccc21	39643970	571936167	/nfs/dbraw/zinc/93/61/67/571936167.db2.gz	QIPSLUVOLWXRET-UHFFFAOYSA-N	0	0	189.218	0.871	10	30		ACEERN
COC[C@](C#N)(OCCO)C(C)C	234758752	571936210	/nfs/dbraw/zinc/93/62/10/571936210.db2.gz	MLCSODFCKFEZAO-VIFPVBQESA-N	0	0	187.239	0.560	10	30		ACEERN
COC(=O)[C@@H](C)N(C)[C@@H](C)CC#N	220923877	571936217	/nfs/dbraw/zinc/93/62/17/571936217.db2.gz	SHDRBXYIIPKSFF-JGVFFNPUSA-N	0	0	184.239	0.782	10	30		ACEERN
CONC[C@H](O)c1ccc(C#N)cc1	83099497	571936443	/nfs/dbraw/zinc/93/64/43/571936443.db2.gz	WTWUFLFEXCRJON-JTQLQIEISA-N	0	0	192.218	0.743	10	30		ACEERN
CN/N=C1\C(=O)N(C)c2ccccc21	39643969	571936493	/nfs/dbraw/zinc/93/64/93/571936493.db2.gz	GAFNCFLKSWDOOK-XFXZXTDPSA-N	0	0	189.218	0.587	10	30		ACEERN
COC[C@@H](CN[C@H](C)C#N)OC	234755336	571939926	/nfs/dbraw/zinc/93/99/26/571939926.db2.gz	WMHGQKMSWYEBLM-HTQZYQBOSA-N	0	0	172.228	0.149	10	30		ACEERN
CCOC(=O)CNCCS	39630804	571936657	/nfs/dbraw/zinc/93/66/57/571936657.db2.gz	VJOOJSJZNRVCPH-UHFFFAOYSA-N	0	0	163.242	0.069	10	30		ACEERN
COCCOc1nccc(C#N)c1N	214648603	571936695	/nfs/dbraw/zinc/93/66/95/571936695.db2.gz	SZNUMBDUCKZPIH-UHFFFAOYSA-N	0	0	193.206	0.561	10	30		ACEERN
C[C@@H](C[N@@H+](C)[C@@H](C)CC#N)C(=O)[O-]	220923519	571936863	/nfs/dbraw/zinc/93/68/63/571936863.db2.gz	CZTZOGIPXJDEFH-YUMQZZPRSA-N	0	0	184.239	0.941	10	30		ACEERN
CONCc1ccnc(C#N)c1	83099466	571937030	/nfs/dbraw/zinc/93/70/30/571937030.db2.gz	KMMZHCPPMGYBHM-UHFFFAOYSA-N	0	0	163.180	0.604	10	30		ACEERN
COCCC[C@@H]1CO1	39648261	571937143	/nfs/dbraw/zinc/93/71/43/571937143.db2.gz	LYARLMFWCLIJCH-ZCFIWIBFSA-N	0	0	116.160	0.812	10	30		ACEERN
C=CCN(C)c1cc(N)nc(N)n1	234276628	571937200	/nfs/dbraw/zinc/93/72/00/571937200.db2.gz	PYRFBLPADMKKKE-UHFFFAOYSA-N	0	0	179.227	0.263	10	30		ACEERN
CC#CCN[C@@H](C[NH3+])c1ccco1	167802340	571937212	/nfs/dbraw/zinc/93/72/12/571937212.db2.gz	XTPMLEGDMQOACN-VIFPVBQESA-N	0	0	178.235	0.892	10	30		ACEERN
COC(/C=C/C(C)=O)OC	39647342	571937213	/nfs/dbraw/zinc/93/72/13/571937213.db2.gz	RSTWITPJTXXNLJ-SNAWJCMRSA-N	0	0	144.170	0.751	10	30		ACEERN
Nc1ccc(C=Nn2cncn2)cn1	308489089	571937370	/nfs/dbraw/zinc/93/73/70/571937370.db2.gz	AYDBPHTVLSIMPU-UHFFFAOYSA-N	0	0	188.194	0.138	10	30		ACEERN
C#CCN(CC#N)C(=O)NC1CC1	300803355	571937461	/nfs/dbraw/zinc/93/74/61/571937461.db2.gz	FMHPWEYGICTINS-UHFFFAOYSA-N	0	0	177.207	0.317	10	30		ACEERN
CO[C@@H](C)Cn1cccc1/C(N)=N/O	124385594	571937768	/nfs/dbraw/zinc/93/77/68/571937768.db2.gz	YHFHTYDZJCUQNH-ZETCQYMHSA-N	0	0	197.238	0.618	10	30		ACEERN
C#CC1(O)CC(OC)C1	221203044	571937839	/nfs/dbraw/zinc/93/78/39/571937839.db2.gz	JJGZTXIHBYGDOF-UHFFFAOYSA-N	0	0	126.155	0.160	10	30		ACEERN
COC[C@@]1(C)O[C@]1(Cl)C(=O)OC	234760048	571937926	/nfs/dbraw/zinc/93/79/26/571937926.db2.gz	OTJCBJSJAABFDE-RNFRBKRXSA-N	0	0	194.614	0.530	10	30		ACEERN
COC[C@@]1(C)O[C@@]1(Cl)C(=O)OC	234760010	571938219	/nfs/dbraw/zinc/93/82/19/571938219.db2.gz	OTJCBJSJAABFDE-RQJHMYQMSA-N	0	0	194.614	0.530	10	30		ACEERN
Cn1nnnc1C(=O)C1=CCCCC1	687900716	571938306	/nfs/dbraw/zinc/93/83/06/571938306.db2.gz	MDCWKFVZSBJMSX-UHFFFAOYSA-N	0	0	192.222	0.893	10	30		ACEERN
C=C(C)C(=O)NCCCNC(C)=O	39128711	571938549	/nfs/dbraw/zinc/93/85/49/571938549.db2.gz	ONHBHDHQXQDXJP-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
O=C[C@@H]1C([N+](=O)[O-])[C@@H]1c1cccnc1	687810931	571938566	/nfs/dbraw/zinc/93/85/66/571938566.db2.gz	VZIUKJJWTZKBHT-DJLDLDEBSA-N	0	0	192.174	0.639	10	30		ACEERN
C#C[C@H](CCO)O[C@@H]1CCCCO1	34622205	571938590	/nfs/dbraw/zinc/93/85/90/571938590.db2.gz	FCJKCFMXEVWSJP-NXEZZACHSA-N	0	0	184.235	0.914	10	30		ACEERN
C[C@@H](C#N)NC[C@@H](O)C(F)(F)F	235508386	571938614	/nfs/dbraw/zinc/93/86/14/571938614.db2.gz	GZVLEOMHCUQECX-CRCLSJGQSA-N	0	0	182.145	0.411	10	30		ACEERN
CO[C@@H]1CCC[C@](C#N)(OCCO)C1	234761048	571938631	/nfs/dbraw/zinc/93/86/31/571938631.db2.gz	IYZUOSBPQMNVJX-ZJUUUORDSA-N	0	0	199.250	0.847	10	30		ACEERN
C#C[C@H](C)[NH2+]C/C=C(/C)C(=O)[O-]	235511937	571938656	/nfs/dbraw/zinc/93/86/56/571938656.db2.gz	DHWKLJBCXNFAMJ-TVSKSKRASA-N	0	0	167.208	0.629	10	30		ACEERN
CO[C@@H](C)CNC(=O)CCS	234753120	571938879	/nfs/dbraw/zinc/93/88/79/571938879.db2.gz	SVBFOAVUVJHJMZ-LURJTMIESA-N	0	0	177.269	0.457	10	30		ACEERN
CC[C@@H](C#N)N(C)CC[C@@H](C)O	219762187	571938981	/nfs/dbraw/zinc/93/89/81/571938981.db2.gz	NEQPNPYXELYXCJ-BDAKNGLRSA-N	0	0	170.256	0.991	10	30		ACEERN
COCCCCCN/C(N)=[NH+]/O	234760689	571939006	/nfs/dbraw/zinc/93/90/06/571939006.db2.gz	UJYJBXYYFDEROK-UHFFFAOYSA-N	0	0	175.232	0.097	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H](C(=O)[O-])C1CC1	235508631	571939283	/nfs/dbraw/zinc/93/92/83/571939283.db2.gz	LQKFGHABGYJBEL-XPUUQOCRSA-N	0	0	167.208	0.461	10	30		ACEERN
C=CCN(C)c1cncc(C#N)n1	401392720	571939288	/nfs/dbraw/zinc/93/92/88/571939288.db2.gz	OQKORKARXFSHJA-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1	235508088	571939387	/nfs/dbraw/zinc/93/93/87/571939387.db2.gz	NNCZGVYHHMXNBK-CIUDSAMLSA-N	0	0	199.250	0.783	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)[C@H](CCO)O1	216774843	571939458	/nfs/dbraw/zinc/93/94/58/571939458.db2.gz	JYZQZFSQVCVTHQ-VGMNWLOBSA-N	0	0	172.224	0.463	10	30		ACEERN
CC#CCN[C@H](C[NH3+])c1ccco1	167802451	571939614	/nfs/dbraw/zinc/93/96/14/571939614.db2.gz	XTPMLEGDMQOACN-SECBINFHSA-N	0	0	178.235	0.892	10	30		ACEERN
CONC[C@@H](O)c1ccc(C#N)cc1	83099498	571939656	/nfs/dbraw/zinc/93/96/56/571939656.db2.gz	WTWUFLFEXCRJON-SNVBAGLBSA-N	0	0	192.218	0.743	10	30		ACEERN
CC(=O)/N=C(\CCO)OCC(C)C	39126263	571939682	/nfs/dbraw/zinc/93/96/82/571939682.db2.gz	YPWYWGJUXHKJFI-MDZDMXLPSA-N	0	0	187.239	0.986	10	30		ACEERN
C=CCN(CC)c1ncncc1CO	300804132	571939687	/nfs/dbraw/zinc/93/96/87/571939687.db2.gz	BFASQKNSSYALCG-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
C[C@H]1C[C@@](O)(CC#N)CO1	401589286	571940102	/nfs/dbraw/zinc/94/01/02/571940102.db2.gz	VQPQXYCATVRVHI-BQBZGAKWSA-N	0	0	141.170	0.440	10	30		ACEERN
C=C(C)NC(=O)NC1=NCCS1	218439282	571940249	/nfs/dbraw/zinc/94/02/49/571940249.db2.gz	FBIYJUHHMPHRHF-UHFFFAOYSA-N	0	0	185.252	0.922	10	30		ACEERN
CCSCC(=O)OCC#N	196404756	571946089	/nfs/dbraw/zinc/94/60/89/571946089.db2.gz	NQKOVWIJXFVUKF-UHFFFAOYSA-N	0	0	159.210	0.806	10	30		ACEERN
COC(=O)[C@@H]1CCN([C@@H](C)C#N)C1	227827484	571940403	/nfs/dbraw/zinc/94/04/03/571940403.db2.gz	QKTBFDQQNLOSPK-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
CC(C)N(CCC#N)c1cnnn1C	300804778	571940770	/nfs/dbraw/zinc/94/07/70/571940770.db2.gz	DJKVBGLYVSZBFF-UHFFFAOYSA-N	0	0	193.254	0.944	10	30		ACEERN
C=C(C)CN(C)c1cc(N)nc(N)n1	234291177	571940829	/nfs/dbraw/zinc/94/08/29/571940829.db2.gz	NWJRWBAKZFPLNO-UHFFFAOYSA-N	0	0	193.254	0.653	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)c1nc[nH]n1	235504236	571940880	/nfs/dbraw/zinc/94/08/80/571940880.db2.gz	ZJXXVZMEKYYESW-ZETCQYMHSA-N	0	0	192.222	0.395	10	30		ACEERN
C/C=C/C(=O)O[C@@H](C=O)CF	237994595	571940887	/nfs/dbraw/zinc/94/08/87/571940887.db2.gz	DSONETYYEFWWIC-YRFDSLTASA-N	0	0	160.144	0.643	10	30		ACEERN
C#C[C@H](C)[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1	235507885	571940905	/nfs/dbraw/zinc/94/09/05/571940905.db2.gz	KWQJPVCVEDFXFN-CIUDSAMLSA-N	0	0	197.234	0.230	10	30		ACEERN
C=C(CCCCCCO)C(N)=O	113841584	571940991	/nfs/dbraw/zinc/94/09/91/571940991.db2.gz	XCVCJXPPQJJBRA-UHFFFAOYSA-N	0	0	171.240	0.971	10	30		ACEERN
C#C[C@@H](NN)c1ccoc1CC	234291731	571941141	/nfs/dbraw/zinc/94/11/41/571941141.db2.gz	BNTLYBUHKIEKMH-MRVPVSSYSA-N	0	0	164.208	0.980	10	30		ACEERN
C#C[C@H](C)[NH2+]CCCCC(=O)[O-]	235509563	571941262	/nfs/dbraw/zinc/94/12/62/571941262.db2.gz	PZIJPPLYHIPWED-QMMMGPOBSA-N	0	0	169.224	0.853	10	30		ACEERN
C=C[C@H](C)NCc1ncn(C)n1	235511911	571941445	/nfs/dbraw/zinc/94/14/45/571941445.db2.gz	WOOFOIJHQGEUIE-ZETCQYMHSA-N	0	0	166.228	0.479	10	30		ACEERN
C[C@@H](C#N)NCC[C@@H]1CCOC1	235503367	571941462	/nfs/dbraw/zinc/94/14/62/571941462.db2.gz	VOBWVHOHFUFQSA-DTWKUNHWSA-N	0	0	168.240	0.915	10	30		ACEERN
COCCC1(CNCC#N)CC1	234768847	571941521	/nfs/dbraw/zinc/94/15/21/571941521.db2.gz	HMZFHPAVUNJVQN-UHFFFAOYSA-N	0	0	168.240	0.916	10	30		ACEERN
C[C@H](C#N)N1CCC[C@](C)(O)C1	252877513	571941735	/nfs/dbraw/zinc/94/17/35/571941735.db2.gz	WSOLUGAMVADNIV-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)CCC1=O	300830906	571941712	/nfs/dbraw/zinc/94/17/12/571941712.db2.gz	CBBOHKCKGZGUSU-MRVPVSSYSA-N	0	0	179.219	0.793	10	30		ACEERN
C=C(C[NH2+][C@H]1CCC[C@@H]1OC)C(=O)[O-]	234764342	571941833	/nfs/dbraw/zinc/94/18/33/571941833.db2.gz	AUMDNOFURLYNSH-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
CO[C@H](C)[C@](C)(C#N)OCCCO	234769042	571941863	/nfs/dbraw/zinc/94/18/63/571941863.db2.gz	YGDWGLXOPFKEGU-BDAKNGLRSA-N	0	0	187.239	0.703	10	30		ACEERN
CC(C)(C)C#CC[NH2+]CC(=O)[O-]	300810761	571942031	/nfs/dbraw/zinc/94/20/31/571942031.db2.gz	XGCIJTAHSMBYMG-UHFFFAOYSA-N	0	0	169.224	0.710	10	30		ACEERN
COC(=O)[C@@H]1CCN([C@H](C)C#N)C1	251046907	571942127	/nfs/dbraw/zinc/94/21/27/571942127.db2.gz	QKTBFDQQNLOSPK-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@H]1C[C@](O)(CC#N)CO1	401589292	571942218	/nfs/dbraw/zinc/94/22/18/571942218.db2.gz	VQPQXYCATVRVHI-RNFRBKRXSA-N	0	0	141.170	0.440	10	30		ACEERN
CO[C@H](C)CNC(=O)CCS	234763099	571942191	/nfs/dbraw/zinc/94/21/91/571942191.db2.gz	SVBFOAVUVJHJMZ-ZCFIWIBFSA-N	0	0	177.269	0.457	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC#N)CO1	401589293	571942269	/nfs/dbraw/zinc/94/22/69/571942269.db2.gz	VQPQXYCATVRVHI-RQJHMYQMSA-N	0	0	141.170	0.440	10	30		ACEERN
CC=CCCC(=O)C(=O)C(C)(C)O	237999945	571942345	/nfs/dbraw/zinc/94/23/45/571942345.db2.gz	QKLMTFIMSQOQIF-QLZAQQANSA-N	0	0	184.235	0.820	10	30		ACEERN
CO[C@H](C)[C@](C)(C#N)OCCO	234769074	571942401	/nfs/dbraw/zinc/94/24/01/571942401.db2.gz	LDXKONFZXFBMHQ-SFYZADRCSA-N	0	0	173.212	0.312	10	30		ACEERN
C=CCNC(=O)[C@H](C)OC1(C)C[NH2+]C1	214655547	571942406	/nfs/dbraw/zinc/94/24/06/571942406.db2.gz	VGUJUDKKJZMNFL-QMMMGPOBSA-N	0	0	198.266	0.056	10	30		ACEERN
C#CCSCC(=O)N(C)C	300811908	571942447	/nfs/dbraw/zinc/94/24/47/571942447.db2.gz	HHYCONHAVXFYLF-UHFFFAOYSA-N	0	0	157.238	0.441	10	30		ACEERN
C=C(CNC(=O)OCC)C(C)=O	39139468	571942490	/nfs/dbraw/zinc/94/24/90/571942490.db2.gz	NMYSERFOTSTAAI-UHFFFAOYSA-N	0	0	171.196	0.878	10	30		ACEERN
CNC(=O)C(C)(C)NCC(C)(C)C#N	405125998	571942732	/nfs/dbraw/zinc/94/27/32/571942732.db2.gz	KYQNHYUUIRLOGG-UHFFFAOYSA-N	0	0	197.282	0.650	10	30		ACEERN
SCC1OCCO1	34371316	571942815	/nfs/dbraw/zinc/94/28/15/571942815.db2.gz	GDBIKZDQPJKQBN-UHFFFAOYSA-N	0	0	120.173	0.289	10	30		ACEERN
C=CCNC(=O)[C@@H](C)OC1(C)C[NH2+]C1	214655598	571942821	/nfs/dbraw/zinc/94/28/21/571942821.db2.gz	VGUJUDKKJZMNFL-MRVPVSSYSA-N	0	0	198.266	0.056	10	30		ACEERN
C[C@H](NCCC#N)c1ccnn1C	235516957	571942901	/nfs/dbraw/zinc/94/29/01/571942901.db2.gz	WKXCLSUTZNYSJH-QMMMGPOBSA-N	0	0	178.239	0.984	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCOC[C@H]1C	300815307	571943036	/nfs/dbraw/zinc/94/30/36/571943036.db2.gz	AYROJAGQIMSLLX-HLTSFMKQSA-N	0	0	170.256	0.677	10	30		ACEERN
C=C1O[C@H](C)C(=O)C1N1CCCC1=O	39133665	571943047	/nfs/dbraw/zinc/94/30/47/571943047.db2.gz	AUPRPBZCSYGFMF-SSDOTTSWSA-N	0	0	195.218	0.828	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@](C)(O)C1	252877515	571943158	/nfs/dbraw/zinc/94/31/58/571943158.db2.gz	WSOLUGAMVADNIV-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCOC[C@@H]1C	300815306	571943209	/nfs/dbraw/zinc/94/32/09/571943209.db2.gz	AYROJAGQIMSLLX-CIUDSAMLSA-N	0	0	170.256	0.677	10	30		ACEERN
C=CCC#C[C@H](C)O	196417331	571943464	/nfs/dbraw/zinc/94/34/64/571943464.db2.gz	VHQQQIOJZDBEGH-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
CC(C)(C)C#CCn1cnc(CN)n1	300806328	571943609	/nfs/dbraw/zinc/94/36/09/571943609.db2.gz	WKMTWLRMMDIXRH-UHFFFAOYSA-N	0	0	192.266	0.786	10	30		ACEERN
CCC(=O)/C=C\CO	214714557	571944132	/nfs/dbraw/zinc/94/41/32/571944132.db2.gz	PQJIECFWVZHWBL-ARJAWSKDSA-N	0	0	114.144	0.514	10	30		ACEERN
COCCOc1cncc(C#N)n1	401438867	571944224	/nfs/dbraw/zinc/94/42/24/571944224.db2.gz	YCAFJOZAUPPWMU-UHFFFAOYSA-N	0	0	179.179	0.373	10	30		ACEERN
C=C(C[NH2+]C[C@@H](C)OC)C(=O)[O-]	234769557	571943873	/nfs/dbraw/zinc/94/38/73/571943873.db2.gz	ZWEIIJRPWXDGSQ-SSDOTTSWSA-N	0	0	173.212	0.252	10	30		ACEERN
CC#C[C@@H](O)COCC	196413321	571945014	/nfs/dbraw/zinc/94/50/14/571945014.db2.gz	REMHUOKCNGEUCB-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
CO[C@H]1CCC[C@@](C#N)(NCCO)C1	234771628	571944533	/nfs/dbraw/zinc/94/45/33/571944533.db2.gz	TZEQCHPXJCXKMK-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
C=C[C@@H](C)N[S@](=O)CC	687814149	571944545	/nfs/dbraw/zinc/94/45/45/571944545.db2.gz	JTBHPDKIVCBDFR-HZGVNTEJSA-N	0	0	147.243	0.834	10	30		ACEERN
C#C[C@@H]([NH2+]CC(=O)[O-])C(C)C	300849558	571944562	/nfs/dbraw/zinc/94/45/62/571944562.db2.gz	FBOLOPCZPJQDAS-SSDOTTSWSA-N	0	0	155.197	0.318	10	30		ACEERN
COCC[C@@H](CO)NC1=CC(=O)CC1	300808697	571946550	/nfs/dbraw/zinc/94/65/50/571946550.db2.gz	FNLUQNGEIWEOAA-VIFPVBQESA-N	0	0	199.250	0.220	10	30		ACEERN
C=CCNC(=O)/C=C\c1ccnn1C	214715781	571944592	/nfs/dbraw/zinc/94/45/92/571944592.db2.gz	LUHMJOMVTHZICT-PLNGDYQASA-N	0	0	191.234	0.736	10	30		ACEERN
COC(=O)/C(C)=C\CN(C)CCC#N	214715493	571944684	/nfs/dbraw/zinc/94/46/84/571944684.db2.gz	AVFQVKAMKDIKOH-UITAMQMPSA-N	0	0	196.250	0.951	10	30		ACEERN
C=C[C@H](C)N[S@@](=O)CC	687814152	571946557	/nfs/dbraw/zinc/94/65/57/571946557.db2.gz	JTBHPDKIVCBDFR-RCOVLWMOSA-N	0	0	147.243	0.834	10	30		ACEERN
C=C(C)[C@@](C)(C[N+](=O)[O-])NC(C)=O	196414056	571944736	/nfs/dbraw/zinc/94/47/36/571944736.db2.gz	RVCRMMYDFRSYRL-MRVPVSSYSA-N	0	0	186.211	0.734	10	30		ACEERN
C=CCCOCCN[S@](=O)CC	687814015	571946563	/nfs/dbraw/zinc/94/65/63/571946563.db2.gz	FINNQRUAPMMYJL-GFCCVEGCSA-N	0	0	191.296	0.852	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)C#N	31350682	571946568	/nfs/dbraw/zinc/94/65/68/571946568.db2.gz	DABJAQQQVTVZMF-WDSKDSINSA-N	0	0	123.159	0.400	10	30	in-vitro	ACEERN
N#C[C@@H]1CN1c1nccs1	39134873	571944952	/nfs/dbraw/zinc/94/49/52/571944952.db2.gz	MMYBKRKXGCPEML-RRPHZQQHSA-N	0	0	151.194	0.855	10	30		ACEERN
C#CCC(=O)OCCC	140550817	571944976	/nfs/dbraw/zinc/94/49/76/571944976.db2.gz	CBXJYQQMXMKEBP-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
C[C@@H]1C[C@H](CO)O[C@@H]1C#N	196417568	571945019	/nfs/dbraw/zinc/94/50/19/571945019.db2.gz	KAHGZGKBBYDUON-FSDSQADBSA-N	0	0	141.170	0.296	10	30		ACEERN
COC[C@@H](CNC1=CC(=O)CC1)OC	234772807	571945100	/nfs/dbraw/zinc/94/51/00/571945100.db2.gz	DITDOPVRSGDGBI-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
CCOC(=O)C#Cc1cnnn1CC	300876690	571945125	/nfs/dbraw/zinc/94/51/25/571945125.db2.gz	NZGLAGYINNQRQG-UHFFFAOYSA-N	0	0	193.206	0.213	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCOC[C@H]1C	300886656	571945158	/nfs/dbraw/zinc/94/51/58/571945158.db2.gz	SXBUGNZQLWFFRT-ZJUUUORDSA-N	0	0	195.262	0.751	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCOC[C@@H]1C	300886653	571945212	/nfs/dbraw/zinc/94/52/12/571945212.db2.gz	SXBUGNZQLWFFRT-UWVGGRQHSA-N	0	0	195.262	0.751	10	30		ACEERN
N#C[C@H]1CN1c1nccs1	39134872	571945217	/nfs/dbraw/zinc/94/52/17/571945217.db2.gz	MMYBKRKXGCPEML-GXRJOMEUSA-N	0	0	151.194	0.855	10	30		ACEERN
C[C@@]1(C#N)CC[C@@H](CO)O1	196417553	571945236	/nfs/dbraw/zinc/94/52/36/571945236.db2.gz	COTDMDRUAIAKHI-BQBZGAKWSA-N	0	0	141.170	0.440	10	30		ACEERN
C#CCCC(=O)N[C@@H](CC)CCO	227882481	571945255	/nfs/dbraw/zinc/94/52/55/571945255.db2.gz	YCILKRPBQQBBCR-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
C=C[C@H](CCO)NC(=O)OCC	39138951	571945280	/nfs/dbraw/zinc/94/52/80/571945280.db2.gz	KWAZZVAHFIWAQA-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
C=C(C)[C@@H]1CCOC[C@@H]1O	221220550	571945285	/nfs/dbraw/zinc/94/52/85/571945285.db2.gz	SKPHTXPGYVNRDK-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
CC(=O)N[C@H]1CCCN([C@H](C)C#N)C1	334415323	571945286	/nfs/dbraw/zinc/94/52/86/571945286.db2.gz	NQANILLXLAPEFX-SCZZXKLOSA-N	0	0	195.266	0.499	10	30		ACEERN
COC[C@@](C)(C#N)OCCCO	234771644	571945315	/nfs/dbraw/zinc/94/53/15/571945315.db2.gz	OHJDXJBDZKCHFR-MRVPVSSYSA-N	0	0	173.212	0.314	10	30		ACEERN
CCC[C@H]1[C@H](C=O)[C@@H]1[N+](=O)[O-]	687752034	571949794	/nfs/dbraw/zinc/94/97/94/571949794.db2.gz	OBJAFFMJXZJRJI-LYFYHCNISA-N	0	0	157.169	0.877	10	30		ACEERN
C=C[C@@H](C)N[S@@](=O)CC	687814151	571945451	/nfs/dbraw/zinc/94/54/51/571945451.db2.gz	JTBHPDKIVCBDFR-MUWHJKNJSA-N	0	0	147.243	0.834	10	30		ACEERN
CO[C@H]1CCC[C@@](C#N)(OCCO)C1	234773422	571945536	/nfs/dbraw/zinc/94/55/36/571945536.db2.gz	IYZUOSBPQMNVJX-VHSXEESVSA-N	0	0	199.250	0.847	10	30		ACEERN
C=C[C@@H](NC(=O)OCC)[C@@H](C)O	39138958	571945548	/nfs/dbraw/zinc/94/55/48/571945548.db2.gz	KDOZPMRMZUESQT-RNFRBKRXSA-N	0	0	173.212	0.668	10	30		ACEERN
CC(=O)N[C@@H]1CCCN([C@@H](C)C#N)C1	334415324	571945717	/nfs/dbraw/zinc/94/57/17/571945717.db2.gz	NQANILLXLAPEFX-WCBMZHEXSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C[C@](C)(O)CCNC(=O)OC	39139206	571945799	/nfs/dbraw/zinc/94/57/99/571945799.db2.gz	QRQWDOJMFIOUTJ-QMMMGPOBSA-N	0	0	173.212	0.670	10	30		ACEERN
O=C1C=C[C@H]2C[C@@H]12	196408225	571945881	/nfs/dbraw/zinc/94/58/81/571945881.db2.gz	FBZNWJCSLIWABC-CRCLSJGQSA-N	0	0	94.113	0.761	10	30		ACEERN
C[C@@H](C#N)NCCOCC1CC1	235518238	571945895	/nfs/dbraw/zinc/94/58/95/571945895.db2.gz	DYQRGQGWHHKRLW-QMMMGPOBSA-N	0	0	168.240	0.915	10	30		ACEERN
CC#C[C@H](O)COCC	196413331	571945988	/nfs/dbraw/zinc/94/59/88/571945988.db2.gz	REMHUOKCNGEUCB-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C=CCC#C[C@@H](C)O	196417339	571946131	/nfs/dbraw/zinc/94/61/31/571946131.db2.gz	VHQQQIOJZDBEGH-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
C=C[C@@H](NC(=O)OCC)[C@H](C)O	39138960	571946136	/nfs/dbraw/zinc/94/61/36/571946136.db2.gz	KDOZPMRMZUESQT-NKWVEPMBSA-N	0	0	173.212	0.668	10	30		ACEERN
C=C[C@H](NC(=O)OCC)[C@@H](C)O	39138957	571946163	/nfs/dbraw/zinc/94/61/63/571946163.db2.gz	KDOZPMRMZUESQT-RQJHMYQMSA-N	0	0	173.212	0.668	10	30		ACEERN
C=CC[C@@]1(C)O[C@H]1CO	196418093	571946199	/nfs/dbraw/zinc/94/61/99/571946199.db2.gz	VXEBRYZFGAFRPA-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
C[C@]1(C#N)CC[C@@H](CO)O1	196417542	571946202	/nfs/dbraw/zinc/94/62/02/571946202.db2.gz	COTDMDRUAIAKHI-NKWVEPMBSA-N	0	0	141.170	0.440	10	30		ACEERN
C=C[C@H](C)N[S@](=O)CC	687814150	571946236	/nfs/dbraw/zinc/94/62/36/571946236.db2.gz	JTBHPDKIVCBDFR-IMTBSYHQSA-N	0	0	147.243	0.834	10	30		ACEERN
C[C@]1(C#N)CC[C@H](CO)O1	196417516	571946303	/nfs/dbraw/zinc/94/63/03/571946303.db2.gz	COTDMDRUAIAKHI-RNFRBKRXSA-N	0	0	141.170	0.440	10	30		ACEERN
CNN=C(C)c1cn(C)nc1C	379328663	571946327	/nfs/dbraw/zinc/94/63/27/571946327.db2.gz	QPLYDDCHNOARIW-UHFFFAOYSA-N	0	0	166.228	0.672	10	30		ACEERN
C=CCCOCCN[S@@](=O)CC	687814016	571946346	/nfs/dbraw/zinc/94/63/46/571946346.db2.gz	FINNQRUAPMMYJL-LBPRGKRZSA-N	0	0	191.296	0.852	10	30		ACEERN
C[C@@H]1C[C@@H](CO)O[C@@H]1C#N	196417594	571946666	/nfs/dbraw/zinc/94/66/66/571946666.db2.gz	KAHGZGKBBYDUON-DSYKOEDSSA-N	0	0	141.170	0.296	10	30		ACEERN
C[C@@]1(C#N)CC[C@H](CO)O1	196417528	571946705	/nfs/dbraw/zinc/94/67/05/571946705.db2.gz	COTDMDRUAIAKHI-RQJHMYQMSA-N	0	0	141.170	0.440	10	30		ACEERN
C=C[C@@H](O)CCCNC(=O)OC	39139204	571946874	/nfs/dbraw/zinc/94/68/74/571946874.db2.gz	QYEGEANMGTYDLZ-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
CNN=Cc1ccc(O)c(O)c1	379331417	571946877	/nfs/dbraw/zinc/94/68/77/571946877.db2.gz	CYEBMANKJZRWOS-UHFFFAOYSA-N	0	0	166.180	0.651	10	30		ACEERN
Cn1ncc2c1CCCC2=NN	379327767	571946964	/nfs/dbraw/zinc/94/69/64/571946964.db2.gz	MHPLERNNOUHLMZ-UHFFFAOYSA-N	0	0	164.212	0.419	10	30		ACEERN
C=C[C@@](C)(O)CCNC(=O)OC	39139207	571946965	/nfs/dbraw/zinc/94/69/65/571946965.db2.gz	QRQWDOJMFIOUTJ-MRVPVSSYSA-N	0	0	173.212	0.670	10	30		ACEERN
C=C[C@@H](CCO)NC(=O)OCC	39138952	571947087	/nfs/dbraw/zinc/94/70/87/571947087.db2.gz	KWAZZVAHFIWAQA-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
O=C1C=CC(=O)c2ncc(CO)cc21	140503383	571947223	/nfs/dbraw/zinc/94/72/23/571947223.db2.gz	HQPHFZPDQFSZAN-UHFFFAOYSA-N	0	0	189.170	0.509	10	30		ACEERN
N#Cc1ccc(C=NN)c(F)c1	379332264	571947255	/nfs/dbraw/zinc/94/72/55/571947255.db2.gz	GXDGZFVXSPKYPE-UHFFFAOYSA-N	0	0	163.155	0.990	10	30		ACEERN
Cc1c(C=NN)cc(C#N)n1C	379336090	571947465	/nfs/dbraw/zinc/94/74/65/571947465.db2.gz	ZAARXNACZBUEMS-UHFFFAOYSA-N	0	0	162.196	0.498	10	30		ACEERN
C=C[C@H](NC(=O)OCC)[C@H](C)O	39138959	571947478	/nfs/dbraw/zinc/94/74/78/571947478.db2.gz	KDOZPMRMZUESQT-BQBZGAKWSA-N	0	0	173.212	0.668	10	30		ACEERN
COCC[C@H](CO)NC1=CC(=O)CC1	300808694	571947564	/nfs/dbraw/zinc/94/75/64/571947564.db2.gz	FNLUQNGEIWEOAA-SECBINFHSA-N	0	0	199.250	0.220	10	30		ACEERN
C=C[C@H](O)CCCNC(=O)OC	39139205	571947587	/nfs/dbraw/zinc/94/75/87/571947587.db2.gz	QYEGEANMGTYDLZ-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
CNC(N=N)NC[C@@H]1CCC[C@@H](C)C1	234303162	571947646	/nfs/dbraw/zinc/94/76/46/571947646.db2.gz	HWXWKKGZNMDJIF-RKDXNWHRSA-N	0	0	198.314	0.851	10	30		ACEERN
C[C@H]1N[n+]2ccccc2C([O-])=C1C=O	140505573	571947671	/nfs/dbraw/zinc/94/76/71/571947671.db2.gz	JREOWQUXLDRDFX-SSDOTTSWSA-O	0	0	191.210	0.544	10	30		ACEERN
C[C@@H]1N[n+]2ccccc2C([O-])=C1C=O	140505737	571947822	/nfs/dbraw/zinc/94/78/22/571947822.db2.gz	JREOWQUXLDRDFX-ZETCQYMHSA-O	0	0	191.210	0.544	10	30		ACEERN
O=CCCC(=O)NN1CCCCC1	113451090	571947968	/nfs/dbraw/zinc/94/79/68/571947968.db2.gz	IEZHTVHRZOKJEJ-UHFFFAOYSA-N	0	0	184.239	0.483	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)CCC1=O	300830908	571948012	/nfs/dbraw/zinc/94/80/12/571948012.db2.gz	CBBOHKCKGZGUSU-QMMMGPOBSA-N	0	0	179.219	0.793	10	30		ACEERN
CCn1nc(C)c(C=NN)c1C	379329466	571948043	/nfs/dbraw/zinc/94/80/43/571948043.db2.gz	UWVKYAHCXYPYSI-UHFFFAOYSA-N	0	0	166.228	0.812	10	30		ACEERN
CC#C[C@H](C)C=O	140516557	571948316	/nfs/dbraw/zinc/94/83/16/571948316.db2.gz	DKXMOEGPCSYQFY-LURJTMIESA-N	0	0	96.129	0.845	10	30		ACEERN
C=C[C@H](O)C[C@H]1CO1	139669024	571948374	/nfs/dbraw/zinc/94/83/74/571948374.db2.gz	ICVCCOQKNDCWOM-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
Cn1nc(N=[N+]=[N-])c([N+](=O)[O-])n1	687750723	571948411	/nfs/dbraw/zinc/94/84/11/571948411.db2.gz	IBQWPEPUAKJWGO-UHFFFAOYSA-N	0	0	169.104	0.665	10	30		ACEERN
O=C([O-])[C@@H](CS)Nc1[nH]cc[nH+]1	140503384	571948430	/nfs/dbraw/zinc/94/84/30/571948430.db2.gz	WTDRSZANZLOBPW-SCSAIBSYSA-N	0	0	187.224	0.205	10	30		ACEERN
CN(CCCO)c1ccc(C#N)nc1	300809937	571948436	/nfs/dbraw/zinc/94/84/36/571948436.db2.gz	KTFQNYVZZWDDGS-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
NN=C1COCc2ccccc21	379335103	571948519	/nfs/dbraw/zinc/94/85/19/571948519.db2.gz	NXEHQWCWQCGUAR-UHFFFAOYSA-N	0	0	162.192	0.880	10	30		ACEERN
C=C[C@H](C)[NH2+][C@@H]1CC(=O)N2CCC[C@@H]12	300854982	571948630	/nfs/dbraw/zinc/94/86/30/571948630.db2.gz	OGLRTBMDIIWCTP-AEJSXWLSSA-N	0	0	194.278	0.914	10	30		ACEERN
CON[C@@H](C=O)CC(C)C	140530720	571948696	/nfs/dbraw/zinc/94/86/96/571948696.db2.gz	USVDAWSCIXBWJX-SSDOTTSWSA-N	0	0	145.202	0.751	10	30		ACEERN
N=NC1CCN(CC(F)(F)F)C1	379336517	571948729	/nfs/dbraw/zinc/94/87/29/571948729.db2.gz	QUWCULPWENJELV-UHFFFAOYSA-N	0	0	181.161	0.569	10	30		ACEERN
NN=Cc1c[nH]c2ncccc12	379329307	571948820	/nfs/dbraw/zinc/94/88/20/571948820.db2.gz	UGUSERJSAYUKCZ-UHFFFAOYSA-N	0	0	160.180	0.856	10	30		ACEERN
C=CC[C@]1(C(=O)OCC)CCC(=O)N1	219838952	571948873	/nfs/dbraw/zinc/94/88/73/571948873.db2.gz	QLRFAGNSNAMJHR-SNVBAGLBSA-N	0	0	197.234	0.774	10	30		ACEERN
CC(=O)CC=C[N+](=O)[O-]	687751323	571949187	/nfs/dbraw/zinc/94/91/87/571949187.db2.gz	HWYIMCWRJOHBEB-IHWYPQMZSA-N	0	0	129.115	0.102	10	30		ACEERN
C=C[C@@H]1C[C@@]12CCC(=O)N2	139544891	571949131	/nfs/dbraw/zinc/94/91/31/571949131.db2.gz	HFSVXHAKWLMTHT-SVRRBLITSA-N	0	0	137.182	0.841	10	30		ACEERN
NN=Cc1cc2c(cn1)OCO2	379332883	571949239	/nfs/dbraw/zinc/94/92/39/571949239.db2.gz	IJGOPRDOLLXDJO-UHFFFAOYSA-N	0	0	165.152	0.103	10	30		ACEERN
CC(C)=[NH+]n1cnc(C#N)c1N	196410975	571949268	/nfs/dbraw/zinc/94/92/68/571949268.db2.gz	NIOBNQLQDGHXPA-UHFFFAOYSA-N	0	0	163.184	0.581	10	30		ACEERN
O=C([O-])[C@H](CS)Nc1[nH]cc[nH+]1	140503208	571949308	/nfs/dbraw/zinc/94/93/08/571949308.db2.gz	WTDRSZANZLOBPW-BYPYZUCNSA-N	0	0	187.224	0.205	10	30		ACEERN
CNN=Cc1ccc(O)cc1O	379327070	571949401	/nfs/dbraw/zinc/94/94/01/571949401.db2.gz	BXIMMWDCPNKMDA-UHFFFAOYSA-N	0	0	166.180	0.651	10	30		ACEERN
CCC[C@H]1[C@@H](C=O)[C@@H]1[N+](=O)[O-]	687752035	571949494	/nfs/dbraw/zinc/94/94/94/571949494.db2.gz	OBJAFFMJXZJRJI-RRKCRQDMSA-N	0	0	157.169	0.877	10	30		ACEERN
CC(=O)CC=C[N+](=O)[O-]	687751324	571949545	/nfs/dbraw/zinc/94/95/45/571949545.db2.gz	HWYIMCWRJOHBEB-NSCUHMNNSA-N	0	0	129.115	0.102	10	30		ACEERN
O=C[C@](O)(C[N+](=O)[O-])c1ccccc1	687751657	571949670	/nfs/dbraw/zinc/94/96/70/571949670.db2.gz	JPNNEGGTGDKXBZ-SECBINFHSA-N	0	0	195.174	0.350	10	30		ACEERN
OCCC#C[C@H]1CCCCO1	139499795	571949787	/nfs/dbraw/zinc/94/97/87/571949787.db2.gz	VZQIOOYBOCDAKE-VIFPVBQESA-N	0	0	154.209	0.941	10	30		ACEERN
CC#C/C=C\CO	79272849	571949738	/nfs/dbraw/zinc/94/97/38/571949738.db2.gz	FOQPBGTTZIKXSH-PLNGDYQASA-N	0	0	96.129	0.558	10	30		ACEERN
OCCC#C[C@@H]1CCCCO1	139499668	571949966	/nfs/dbraw/zinc/94/99/66/571949966.db2.gz	VZQIOOYBOCDAKE-SECBINFHSA-N	0	0	154.209	0.941	10	30		ACEERN
O=C1C=CCC[C@@]12CCOC2=O	139504865	571950075	/nfs/dbraw/zinc/95/00/75/571950075.db2.gz	IBIFQVXADSUPAS-SECBINFHSA-N	0	0	166.176	0.839	10	30		ACEERN
C/C=C\C#C[C@H](O)C[N+](=O)[O-]	687756744	571950122	/nfs/dbraw/zinc/95/01/22/571950122.db2.gz	MPUFGXXKNRZBKI-XDVGHUOJSA-N	0	0	155.153	0.204	10	30		ACEERN
COC(=O)C=C(O)C(C)=O	687751646	571950157	/nfs/dbraw/zinc/95/01/57/571950157.db2.gz	AWXBQVMIDYDWHP-HWKANZROSA-N	0	0	144.126	0.190	10	30		ACEERN
CCC[C@H]1[C@H]([N+](=O)[O-])[C@@H]1C=O	687751819	571950193	/nfs/dbraw/zinc/95/01/93/571950193.db2.gz	OBJAFFMJXZJRJI-QYNIQEEDSA-N	0	0	157.169	0.877	10	30		ACEERN
CCC[C@@H]1[C@H](C=O)[C@@H]1[N+](=O)[O-]	687751817	571950207	/nfs/dbraw/zinc/95/02/07/571950207.db2.gz	OBJAFFMJXZJRJI-DSYKOEDSSA-N	0	0	157.169	0.877	10	30		ACEERN
C=C[C@H](C#N)N(C)C	140512718	571950209	/nfs/dbraw/zinc/95/02/09/571950209.db2.gz	IDVOZACOBPEZAI-ZCFIWIBFSA-N	0	0	110.160	0.626	10	30		ACEERN
CC[C@@H](CC=O)C[N+](=O)[O-]	687751750	571950212	/nfs/dbraw/zinc/95/02/12/571950212.db2.gz	FCCKGTPBTNJGJT-LURJTMIESA-N	0	0	145.158	0.878	10	30		ACEERN
C=C[C@H](O)/C=C/C(=O)OC	139512500	571950227	/nfs/dbraw/zinc/95/02/27/571950227.db2.gz	MGTKFEVTIJDQBQ-OVCGOVNKSA-N	0	0	142.154	0.263	10	30		ACEERN
CC(C)(C)Cn1cnc(C(N)=NO)n1	713148396	571950343	/nfs/dbraw/zinc/95/03/43/571950343.db2.gz	KQIKWOPBPKXSKJ-UHFFFAOYSA-N	0	0	197.242	0.419	10	30		ACEERN
N#C[C@H](N)[C@@H](O)c1ccccc1	31520360	571950362	/nfs/dbraw/zinc/95/03/62/571950362.db2.gz	JPDWLEFXSRAWTI-IUCAKERBSA-N	0	0	162.192	0.571	10	30		ACEERN
N#C[C@@H](N)[C@H](O)c1ccccc1	31520374	571950457	/nfs/dbraw/zinc/95/04/57/571950457.db2.gz	JPDWLEFXSRAWTI-RKDXNWHRSA-N	0	0	162.192	0.571	10	30		ACEERN
C/C=C/C#C[C@H](O)C[N+](=O)[O-]	687756741	571950464	/nfs/dbraw/zinc/95/04/64/571950464.db2.gz	MPUFGXXKNRZBKI-AIYRYJHASA-N	0	0	155.153	0.204	10	30		ACEERN
C[N+]([O-])=C1Cn2cccc2C1=O	687751638	571950497	/nfs/dbraw/zinc/95/04/97/571950497.db2.gz	IVQQCCZXHLUCOT-CLFYSBASSA-N	0	0	164.164	0.266	10	30		ACEERN
N#C[C@@H](N)[C@@H](O)c1ccccc1	31520365	571950544	/nfs/dbraw/zinc/95/05/44/571950544.db2.gz	JPDWLEFXSRAWTI-BDAKNGLRSA-N	0	0	162.192	0.571	10	30		ACEERN
CC(C)CC[C@](O)(C=O)C[N+](=O)[O-]	687751675	571950548	/nfs/dbraw/zinc/95/05/48/571950548.db2.gz	VYVOJVTZFWPVLM-MRVPVSSYSA-N	0	0	189.211	0.629	10	30		ACEERN
CC(C)CC[C@@](O)(C=O)C[N+](=O)[O-]	687751676	571950582	/nfs/dbraw/zinc/95/05/82/571950582.db2.gz	VYVOJVTZFWPVLM-QMMMGPOBSA-N	0	0	189.211	0.629	10	30		ACEERN
CCC(C=O)(OC)OC	140519686	571950596	/nfs/dbraw/zinc/95/05/96/571950596.db2.gz	PYCLUSHQTGHIGY-UHFFFAOYSA-N	0	0	132.159	0.584	10	30		ACEERN
C=CCC1=C(C)[C@H](O)C(=O)[C@@H]1O	139504269	571950674	/nfs/dbraw/zinc/95/06/74/571950674.db2.gz	BBDHDTKNDSWMCI-JGVFFNPUSA-N	0	0	168.192	0.184	10	30		ACEERN
C=CCC1=C(C)[C@@H](O)C(=O)[C@@H]1O	139504000	571950680	/nfs/dbraw/zinc/95/06/80/571950680.db2.gz	BBDHDTKNDSWMCI-HTQZYQBOSA-N	0	0	168.192	0.184	10	30		ACEERN
O=C1C=C(CO)CC[C@]12CCOC2=O	140519452	571950624	/nfs/dbraw/zinc/95/06/24/571950624.db2.gz	QVZHSABTFJWSNR-JTQLQIEISA-N	0	0	196.202	0.201	10	30		ACEERN
COC[C@@H](C)[C@](C)(O)CC=O	687687148	571950701	/nfs/dbraw/zinc/95/07/01/571950701.db2.gz	MCBFUPUHJMZQKW-HTQZYQBOSA-N	0	0	160.213	0.609	10	30		ACEERN
CC(=O)/C=C(\C)N(CCC=O)C(C)=O	100497833	571950866	/nfs/dbraw/zinc/95/08/66/571950866.db2.gz	KZLAFOCKXXOGGR-BQYQJAHWSA-N	0	0	197.234	0.917	10	30		ACEERN
CC(=O)C=C(C)O[N+](=O)[O-]	687751544	571950977	/nfs/dbraw/zinc/95/09/77/571950977.db2.gz	IMQNUSAVMOSXEL-HWKANZROSA-N	0	0	145.114	0.688	10	30		ACEERN
CCC[C@@H]1[C@H](C=O)[C@H]1[N+](=O)[O-]	687751820	571951047	/nfs/dbraw/zinc/95/10/47/571951047.db2.gz	OBJAFFMJXZJRJI-VQVTYTSYSA-N	0	0	157.169	0.877	10	30		ACEERN
CN(CCCO)c1cc(C#N)ccn1	300812351	571951102	/nfs/dbraw/zinc/95/11/02/571951102.db2.gz	LFQKMSPVXORXFH-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
CC(=O)C=C(C)O[N+](=O)[O-]	687751545	571951168	/nfs/dbraw/zinc/95/11/68/571951168.db2.gz	IMQNUSAVMOSXEL-HYXAFXHYSA-N	0	0	145.114	0.688	10	30		ACEERN
CC[C@H](CC=O)C[N+](=O)[O-]	687751751	571951255	/nfs/dbraw/zinc/95/12/55/571951255.db2.gz	FCCKGTPBTNJGJT-ZCFIWIBFSA-N	0	0	145.158	0.878	10	30		ACEERN
N#C[C@H](N)[C@H](O)c1ccccc1	31520370	571951294	/nfs/dbraw/zinc/95/12/94/571951294.db2.gz	JPDWLEFXSRAWTI-DTWKUNHWSA-N	0	0	162.192	0.571	10	30		ACEERN
N#CC1=[N+]([O-])c2ccccc2C1=O	687751632	571951337	/nfs/dbraw/zinc/95/13/37/571951337.db2.gz	SUDVAUFZFNTOPC-UHFFFAOYSA-N	0	0	172.143	0.989	10	30		ACEERN
O=C1C=CC(=O)C(CCCO)=C1	139533010	571951463	/nfs/dbraw/zinc/95/14/63/571951463.db2.gz	RWXZBFRTHCAYKC-UHFFFAOYSA-N	0	0	166.176	0.393	10	30		ACEERN
O=C1C=C(N2CCOCC2)C1	139537759	571951543	/nfs/dbraw/zinc/95/15/43/571951543.db2.gz	JZMWEAZULQTVBR-UHFFFAOYSA-N	0	0	153.181	0.175	10	30		ACEERN
CN(C)C1=CC(=O)C(C)(C)O1	39080786	571951553	/nfs/dbraw/zinc/95/15/53/571951553.db2.gz	QLRYFQOVXGTDIK-UHFFFAOYSA-N	0	0	155.197	0.767	10	30		ACEERN
C[C@@H](O)C#C[C@H]1CCCCO1	139499930	571951628	/nfs/dbraw/zinc/95/16/28/571951628.db2.gz	YXKFJZYBOXGVKY-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C[N+](=O)C1=C([O-])C(C)(C)CC1	687751642	571951659	/nfs/dbraw/zinc/95/16/59/571951659.db2.gz	NATVMDOVZKDESX-TWGQIWQCSA-N	0	0	155.197	0.957	10	30		ACEERN
C[N+](=O)C1=C([O-])C(C)(C)CC1	687751641	571951710	/nfs/dbraw/zinc/95/17/10/571951710.db2.gz	NATVMDOVZKDESX-RMKNXTFCSA-N	0	0	155.197	0.957	10	30		ACEERN
Nc1ccccc1CCC(=O)NO	228112126	571951754	/nfs/dbraw/zinc/95/17/54/571951754.db2.gz	NKYIZZFEKNNQIC-UHFFFAOYSA-N	0	0	180.207	0.707	10	30		ACEERN
C=C(CCO)OC	139542285	571952050	/nfs/dbraw/zinc/95/20/50/571952050.db2.gz	OICLRLGMBYORTD-UHFFFAOYSA-N	0	0	102.133	0.529	10	30		ACEERN
C/C=C/C#C[C@@H](O)C[N+](=O)[O-]	687756743	571952113	/nfs/dbraw/zinc/95/21/13/571952113.db2.gz	MPUFGXXKNRZBKI-TYWZFMJISA-N	0	0	155.153	0.204	10	30		ACEERN
C=CCC1=C(C)[C@H](O)C(=O)[C@H]1O	139504134	571952156	/nfs/dbraw/zinc/95/21/56/571952156.db2.gz	BBDHDTKNDSWMCI-YUMQZZPRSA-N	0	0	168.192	0.184	10	30		ACEERN
CCC[C@@H]1[C@@H](C=O)[C@@H]1[N+](=O)[O-]	687751818	571952204	/nfs/dbraw/zinc/95/22/04/571952204.db2.gz	OBJAFFMJXZJRJI-FSDSQADBSA-N	0	0	157.169	0.877	10	30		ACEERN
COC[C@H](C)[C@@](C)(O)CC=O	687687154	571952384	/nfs/dbraw/zinc/95/23/84/571952384.db2.gz	MCBFUPUHJMZQKW-YUMQZZPRSA-N	0	0	160.213	0.609	10	30		ACEERN
C=C(CC)[C@H](CO)[N+](=O)[O-]	687756433	571952779	/nfs/dbraw/zinc/95/27/79/571952779.db2.gz	MZDYMJQZTBWKTR-LURJTMIESA-N	0	0	145.158	0.590	10	30		ACEERN
C/C=C\C#C[C@@H](O)C[N+](=O)[O-]	687756742	571952411	/nfs/dbraw/zinc/95/24/11/571952411.db2.gz	MPUFGXXKNRZBKI-SKRYNEFJSA-N	0	0	155.153	0.204	10	30		ACEERN
C=CCC1=C(C)[C@@H](O)C(=O)[C@H]1O	139503877	571952453	/nfs/dbraw/zinc/95/24/53/571952453.db2.gz	BBDHDTKNDSWMCI-SFYZADRCSA-N	0	0	168.192	0.184	10	30		ACEERN
C[N+]([O-])=C1Cn2cccc2C1=O	687751639	571952503	/nfs/dbraw/zinc/95/25/03/571952503.db2.gz	IVQQCCZXHLUCOT-VQHVLOKHSA-N	0	0	164.164	0.266	10	30		ACEERN
COC[C@H](C)[C@](C)(O)CC=O	687687152	571952561	/nfs/dbraw/zinc/95/25/61/571952561.db2.gz	MCBFUPUHJMZQKW-JGVFFNPUSA-N	0	0	160.213	0.609	10	30		ACEERN
CCONCc1cccnc1C#N	83116271	571952571	/nfs/dbraw/zinc/95/25/71/571952571.db2.gz	OQVZNTPWQPBYPL-UHFFFAOYSA-N	0	0	177.207	0.994	10	30		ACEERN
CNC(=O)c1sc(N)c(C#N)c1C	83116863	571952657	/nfs/dbraw/zinc/95/26/57/571952657.db2.gz	YHIQJQGLPUOZQT-UHFFFAOYSA-N	0	0	195.247	0.870	10	30		ACEERN
C[Si](C)(C)C#C[C@@H](O)C[N+](=O)[O-]	687756387	571952771	/nfs/dbraw/zinc/95/27/71/571952771.db2.gz	GKBGGZFDUACQIL-SSDOTTSWSA-N	0	0	187.271	0.505	10	30		ACEERN
C=C(CC)[C@@H](CO)[N+](=O)[O-]	687756434	571952713	/nfs/dbraw/zinc/95/27/13/571952713.db2.gz	MZDYMJQZTBWKTR-ZCFIWIBFSA-N	0	0	145.158	0.590	10	30		ACEERN
O=C1C=CCC[C@]12CCOC2=O	139504977	571952739	/nfs/dbraw/zinc/95/27/39/571952739.db2.gz	IBIFQVXADSUPAS-VIFPVBQESA-N	0	0	166.176	0.839	10	30		ACEERN
COC[C@@H](C)[C@@](C)(O)CC=O	687687153	571952790	/nfs/dbraw/zinc/95/27/90/571952790.db2.gz	MCBFUPUHJMZQKW-SFYZADRCSA-N	0	0	160.213	0.609	10	30		ACEERN
NC(N)=NC(=O)Nc1ccc(F)cc1	31555630	571952854	/nfs/dbraw/zinc/95/28/54/571952854.db2.gz	CHKVECBPDZRARH-UHFFFAOYSA-N	0	0	196.185	0.631	10	30		ACEERN
CN(C)c1ccc(O)c(C#N)n1	39081810	571953097	/nfs/dbraw/zinc/95/30/97/571953097.db2.gz	VLPUMOLMFXMFNJ-UHFFFAOYSA-N	0	0	163.180	0.725	10	30		ACEERN
C[C@H]1C(=O)C=C[C@]1(C)C(=O)OCCO	138433064	571953103	/nfs/dbraw/zinc/95/31/03/571953103.db2.gz	GTRZWFJKSPFXPJ-XVKPBYJWSA-N	0	0	198.218	0.303	10	30		ACEERN
C[Si](C)(C)C#C[C@H](O)C[N+](=O)[O-]	687756388	571953114	/nfs/dbraw/zinc/95/31/14/571953114.db2.gz	GKBGGZFDUACQIL-ZETCQYMHSA-N	0	0	187.271	0.505	10	30		ACEERN
N#CCON=C(N)c1ccccc1	139639001	571953236	/nfs/dbraw/zinc/95/32/36/571953236.db2.gz	MBSJOCFHXQERQT-UHFFFAOYSA-N	0	0	175.191	0.847	10	30		ACEERN
C=C[C@H](O)C[C@@H]1CO1	139668738	571953333	/nfs/dbraw/zinc/95/33/33/571953333.db2.gz	ICVCCOQKNDCWOM-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
CC(C)(C)C#C[C@H](O)C[N+](=O)[O-]	687757709	571953820	/nfs/dbraw/zinc/95/38/20/571953820.db2.gz	UKHJCPKIMOFZBG-ZETCQYMHSA-N	0	0	171.196	0.674	10	30		ACEERN
CC(C)(CCC#N)[C@H](O)C[N+](=O)[O-]	687757609	571953604	/nfs/dbraw/zinc/95/36/04/571953604.db2.gz	RMGWJXNRQKBLLD-SSDOTTSWSA-N	0	0	186.211	0.954	10	30		ACEERN
COC(=O)[C@@H]1C=CC[C@H]1C=O	34454870	571953840	/nfs/dbraw/zinc/95/38/40/571953840.db2.gz	MXPUPNKABSHEAG-NKWVEPMBSA-N	0	0	154.165	0.551	10	30		ACEERN
C=C(C)[C@H](CO)O[N+](=O)[O-]	687757337	571953841	/nfs/dbraw/zinc/95/38/41/571953841.db2.gz	PYTOMGVARIWPAT-YFKPBYRVSA-N	0	0	147.130	0.132	10	30		ACEERN
CC1(C)C[C@H](O)C(C#N)=[N+]1[O-]	687757225	571953803	/nfs/dbraw/zinc/95/38/03/571953803.db2.gz	XBCMIUAOVNTKGH-LURJTMIESA-N	0	0	154.169	0.004	10	30		ACEERN
O=CC1CCC2(CC1)CNC(=O)O2	140598434	571953805	/nfs/dbraw/zinc/95/38/05/571953805.db2.gz	LVOTZQFXJVPDMS-UHFFFAOYSA-N	0	0	183.207	0.854	10	30		ACEERN
COCCOCCCNCC#N	234780129	571954060	/nfs/dbraw/zinc/95/40/60/571954060.db2.gz	KBGDOWLGEWJXBA-UHFFFAOYSA-N	0	0	172.228	0.153	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H]1CC(=O)N2CCC[C@H]12	300801602	571954139	/nfs/dbraw/zinc/95/41/39/571954139.db2.gz	FPKVCBCLEYENHW-LPEHRKFASA-N	0	0	192.262	0.361	10	30		ACEERN
C#Cc1ccccc1[C@H](O)C[N+](=O)[O-]	687757732	571954143	/nfs/dbraw/zinc/95/41/43/571954143.db2.gz	JKJMUYCXFSNEIM-SNVBAGLBSA-N	0	0	191.186	0.978	10	30		ACEERN
CC(C)(C)C#C[C@@H](O)C[N+](=O)[O-]	687757706	571954261	/nfs/dbraw/zinc/95/42/61/571954261.db2.gz	UKHJCPKIMOFZBG-SSDOTTSWSA-N	0	0	171.196	0.674	10	30		ACEERN
C[C@@H](O)C[C@@H](CCC#N)[N+](=O)[O-]	687757686	571954204	/nfs/dbraw/zinc/95/42/04/571954204.db2.gz	DGTGXBJLYBRHNC-RNFRBKRXSA-N	0	0	172.184	0.706	10	30		ACEERN
C=C[C@@H](OCC)C(=O)OC	300806401	571954224	/nfs/dbraw/zinc/95/42/24/571954224.db2.gz	AAEMUCGPSHTZBC-ZCFIWIBFSA-N	0	0	144.170	0.751	10	30		ACEERN
C=C[C@@](C)(CO)[N+](=O)[O-]	687757419	571954422	/nfs/dbraw/zinc/95/44/22/571954422.db2.gz	PJINRNWJALSKHJ-YFKPBYRVSA-N	0	0	131.131	0.200	10	30		ACEERN
CCC(=O)C1=C(OC)COC1=O	139654534	571954495	/nfs/dbraw/zinc/95/44/95/571954495.db2.gz	CBJFGYRHMLLEAZ-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
N/N=C\c1cccc([N+](=O)[O-])c1	31628313	571954695	/nfs/dbraw/zinc/95/46/95/571954695.db2.gz	UZIZWAZLQISJBL-UITAMQMPSA-N	0	0	165.152	0.887	10	30		ACEERN
CO[C@H](C)[C@@](C)(C#N)OCCCO	234780383	571954635	/nfs/dbraw/zinc/95/46/35/571954635.db2.gz	YGDWGLXOPFKEGU-RKDXNWHRSA-N	0	0	187.239	0.703	10	30		ACEERN
C#Cc1ccccc1[C@@H](O)C[N+](=O)[O-]	687757731	571954643	/nfs/dbraw/zinc/95/46/43/571954643.db2.gz	JKJMUYCXFSNEIM-JTQLQIEISA-N	0	0	191.186	0.978	10	30		ACEERN
CO[C@H]1CCN(C(=O)CCS)C1	234780661	571954681	/nfs/dbraw/zinc/95/46/81/571954681.db2.gz	HKIGQCWHTXBHSC-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
C=CCCC#CCO	139668031	571954708	/nfs/dbraw/zinc/95/47/08/571954708.db2.gz	OVMJQOAVZATOJK-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
CCC(=O)N[C@@H](/C(N)=N/O)C(C)C	79844511	571954783	/nfs/dbraw/zinc/95/47/83/571954783.db2.gz	CXPVRAIJCIKKHZ-SSDOTTSWSA-N	0	0	187.243	0.284	10	30		ACEERN
C[C@H](O)C[C@H](CCC#N)[N+](=O)[O-]	687757684	571954902	/nfs/dbraw/zinc/95/49/02/571954902.db2.gz	DGTGXBJLYBRHNC-BQBZGAKWSA-N	0	0	172.184	0.706	10	30		ACEERN
CCCCCN=NC(N)=N[N+](=O)[O-]	687758754	571956678	/nfs/dbraw/zinc/95/66/78/571956678.db2.gz	OGLDPQCWYGAZSO-UHFFFAOYSA-N	0	0	187.203	0.468	10	30		ACEERN
C=CCO[C@H]1C=C[C@@H](O)C1	139666781	571954984	/nfs/dbraw/zinc/95/49/84/571954984.db2.gz	RHPUSDOWOYBVPO-SFYZADRCSA-N	0	0	140.182	0.878	10	30		ACEERN
C=C[C@@H](O)C[C@@H]1CO1	139668879	571955058	/nfs/dbraw/zinc/95/50/58/571955058.db2.gz	ICVCCOQKNDCWOM-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
C[C@@](C#N)(CO)CCC#N	139637280	571955182	/nfs/dbraw/zinc/95/51/82/571955182.db2.gz	SYZYOJYFUMXAIZ-SSDOTTSWSA-N	0	0	138.170	0.812	10	30		ACEERN
C=C[C@](C)(CO)[N+](=O)[O-]	687757418	571955186	/nfs/dbraw/zinc/95/51/86/571955186.db2.gz	PJINRNWJALSKHJ-RXMQYKEDSA-N	0	0	131.131	0.200	10	30		ACEERN
C[C@H](O)C[C@@H](CCC#N)[N+](=O)[O-]	687757685	571955345	/nfs/dbraw/zinc/95/53/45/571955345.db2.gz	DGTGXBJLYBRHNC-NKWVEPMBSA-N	0	0	172.184	0.706	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCC[C@H]1OC)C(=O)[O-]	234779425	571955437	/nfs/dbraw/zinc/95/54/37/571955437.db2.gz	AUMDNOFURLYNSH-RKDXNWHRSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C)[C@@H](CO)O[N+](=O)[O-]	687757336	571955442	/nfs/dbraw/zinc/95/54/42/571955442.db2.gz	PYTOMGVARIWPAT-RXMQYKEDSA-N	0	0	147.130	0.132	10	30		ACEERN
CC(C)C(=O)N[C@@H](/C(N)=N/O)C1CC1	79847085	571955508	/nfs/dbraw/zinc/95/55/08/571955508.db2.gz	XRHNESJYUWLVRD-SSDOTTSWSA-N	0	0	199.254	0.284	10	30		ACEERN
CCC[C@@H](COC)NC(=O)CC#N	79750593	571955677	/nfs/dbraw/zinc/95/56/77/571955677.db2.gz	IOWMOPYZPLIYJM-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
CCC(=O)N[C@H](/C(N)=N/O)C(C)C	79844509	571955699	/nfs/dbraw/zinc/95/56/99/571955699.db2.gz	CXPVRAIJCIKKHZ-ZETCQYMHSA-N	0	0	187.243	0.284	10	30		ACEERN
CO[C@H](C)[C@@](C)(C#N)OCCO	234780427	571955711	/nfs/dbraw/zinc/95/57/11/571955711.db2.gz	LDXKONFZXFBMHQ-HTQZYQBOSA-N	0	0	173.212	0.312	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)C[C@H](C)O	235527213	571956704	/nfs/dbraw/zinc/95/67/04/571956704.db2.gz	WHDGCLIANGYTAQ-IUCAKERBSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C=CC(=O)C=C=C	139667756	571955773	/nfs/dbraw/zinc/95/57/73/571955773.db2.gz	PXRBJGQWRSNMLL-UHFFFAOYSA-N	0	0	106.124	0.920	10	30		ACEERN
C=C[C@@H](CO)C/C=C/C(=O)OC	213959922	571955815	/nfs/dbraw/zinc/95/58/15/571955815.db2.gz	SBOCJSWBNKENKC-YZCDNWJKSA-N	0	0	170.208	0.900	10	30		ACEERN
C#CCC(CO)(CO)C/C=C\C	217076874	571955848	/nfs/dbraw/zinc/95/58/48/571955848.db2.gz	GMOTXOUFQSOCGV-HYXAFXHYSA-N	0	0	168.236	0.947	10	30		ACEERN
CC(C)C(=O)N[C@H](/C(N)=N/O)C1CC1	79847083	571955941	/nfs/dbraw/zinc/95/59/41/571955941.db2.gz	XRHNESJYUWLVRD-ZETCQYMHSA-N	0	0	199.254	0.284	10	30		ACEERN
CCCC(=O)N[C@H](/C(N)=N/O)C1CC1	79846708	571956029	/nfs/dbraw/zinc/95/60/29/571956029.db2.gz	CELKRQCILQANFQ-QMMMGPOBSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CCC[C@@H](O)C[N+](=O)[O-]	687758157	571956114	/nfs/dbraw/zinc/95/61/14/571956114.db2.gz	XRNNHAQDNGQNEV-ZCFIWIBFSA-N	0	0	143.142	0.037	10	30		ACEERN
CCC(=O)NCCCC/C(N)=N/O	79864823	571957342	/nfs/dbraw/zinc/95/73/42/571957342.db2.gz	ZMXVFMIPKCCGCE-UHFFFAOYSA-N	0	0	187.243	0.429	10	30		ACEERN
C#CCC[C@H](O)C[N+](=O)[O-]	687758156	571956179	/nfs/dbraw/zinc/95/61/79/571956179.db2.gz	XRNNHAQDNGQNEV-LURJTMIESA-N	0	0	143.142	0.037	10	30		ACEERN
CCC(=O)N[C@@H](/C(N)=N/O)C1CC1	79847136	571956307	/nfs/dbraw/zinc/95/63/07/571956307.db2.gz	ZPTFQVHRDSPOCC-SSDOTTSWSA-N	0	0	185.227	0.038	10	30		ACEERN
CCC[C@H](COC)NC(=O)CC#N	79750597	571956315	/nfs/dbraw/zinc/95/63/15/571956315.db2.gz	IOWMOPYZPLIYJM-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CCC=NN(CC)C(N)=N[N+](=O)[O-]	687758736	571956439	/nfs/dbraw/zinc/95/64/39/571956439.db2.gz	GCYQVELXQFVACH-UHFFFAOYSA-N	0	0	187.203	0.420	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCOC[C@H]1C	300886650	571957356	/nfs/dbraw/zinc/95/73/56/571957356.db2.gz	SXBUGNZQLWFFRT-NXEZZACHSA-N	0	0	195.262	0.751	10	30		ACEERN
CNC(=O)ON=CC(C)(C)[N+](=O)[O-]	687758694	571957366	/nfs/dbraw/zinc/95/73/66/571957366.db2.gz	WDNJMQBHEAOVSE-UHFFFAOYSA-N	0	0	189.171	0.384	10	30		ACEERN
C#Cc1cnc2n1CCOC2	24541591	571956725	/nfs/dbraw/zinc/95/67/25/571956725.db2.gz	XKQQVVWLPKYHEX-UHFFFAOYSA-N	0	0	148.165	0.395	10	30		ACEERN
CCCCN=NC(N)=N[N+](=O)[O-]	687758755	571957369	/nfs/dbraw/zinc/95/73/69/571957369.db2.gz	RTZKTYAGDYUWNY-UHFFFAOYSA-N	0	0	173.176	0.078	10	30		ACEERN
CCCNC(=O)CSCC=O	300816405	571956786	/nfs/dbraw/zinc/95/67/86/571956786.db2.gz	IBTKHBLGRXNPMH-UHFFFAOYSA-N	0	0	175.253	0.445	10	30		ACEERN
Cc1nc(N)[nH]c(=S)c1C#N	40541391	571956859	/nfs/dbraw/zinc/95/68/59/571956859.db2.gz	AVUCWKQTPDUVIB-UHFFFAOYSA-N	0	0	166.209	0.528	10	30		ACEERN
CCCC(=O)N[C@@H](/C(N)=N/O)C1CC1	79846710	571956975	/nfs/dbraw/zinc/95/69/75/571956975.db2.gz	CELKRQCILQANFQ-MRVPVSSYSA-N	0	0	199.254	0.428	10	30		ACEERN
CC(C)(C#CCO)[N+](=O)[O-]	687757886	571956980	/nfs/dbraw/zinc/95/69/80/571956980.db2.gz	JAOZVVFXGWWXJQ-UHFFFAOYSA-N	0	0	143.142	0.037	10	30		ACEERN
C[C@H](C[N+](=O)[O-])SCC=O	687758774	571956993	/nfs/dbraw/zinc/95/69/93/571956993.db2.gz	BCHXVUAQCXLYSG-RXMQYKEDSA-N	0	0	163.198	0.584	10	30		ACEERN
CON=Cc1cc2c(cn1)OCO2	308504511	571956996	/nfs/dbraw/zinc/95/69/96/571956996.db2.gz	YNNYIWIGHJRIGN-UHFFFAOYSA-N	0	0	180.163	0.791	10	30		ACEERN
N#CCCCCN1C(=O)[C@H]2C[C@H]2C1=O	79865079	571957022	/nfs/dbraw/zinc/95/70/22/571957022.db2.gz	ODKZELLRMZEVJX-OCAPTIKFSA-N	0	0	192.218	0.685	10	30		ACEERN
[NH3+][C@H](C(=O)[O-])C1=CCCCC1=O	140629988	571957046	/nfs/dbraw/zinc/95/70/46/571957046.db2.gz	KNOWNGWKMYUNBK-ZETCQYMHSA-N	0	0	169.180	0.078	10	30		ACEERN
O=C(NO)[C@@H]1CNc2ccccc21	87655671	571957182	/nfs/dbraw/zinc/95/71/82/571957182.db2.gz	PPYBXGKJMJOIDJ-SSDOTTSWSA-N	0	0	178.191	0.701	10	30		ACEERN
CO[C@@H]1CN(CCC#N)C[C@H]1OC	234784776	571958120	/nfs/dbraw/zinc/95/81/20/571958120.db2.gz	YOGRBNDSEFWVPF-RKDXNWHRSA-N	0	0	184.239	0.246	10	30		ACEERN
C[C@@H](C[N+](=O)[O-])SCC=O	687758775	571957439	/nfs/dbraw/zinc/95/74/39/571957439.db2.gz	BCHXVUAQCXLYSG-YFKPBYRVSA-N	0	0	163.198	0.584	10	30		ACEERN
O=C(NO)[C@H]1Cc2ccccc2N1	87655833	571957539	/nfs/dbraw/zinc/95/75/39/571957539.db2.gz	QIOAQUAFLRZYAY-MRVPVSSYSA-N	0	0	178.191	0.529	10	30		ACEERN
CO[C@H](C)Cc1noc(CC#N)n1	234783806	571957658	/nfs/dbraw/zinc/95/76/58/571957658.db2.gz	ZSOGICDXAJJSQG-ZCFIWIBFSA-N	0	0	181.195	0.713	10	30		ACEERN
C#CCN1CC(OCC(F)(F)F)C1	687927309	571957818	/nfs/dbraw/zinc/95/78/18/571957818.db2.gz	VOXAVRXIORUGMH-UHFFFAOYSA-N	0	0	193.168	0.883	10	30		ACEERN
CCC(=O)N[C@H](/C(N)=N/O)C1CC1	79847133	571957849	/nfs/dbraw/zinc/95/78/49/571957849.db2.gz	ZPTFQVHRDSPOCC-ZETCQYMHSA-N	0	0	185.227	0.038	10	30		ACEERN
CNC(=O)N(CCC#N)C1CC1	109219363	571957949	/nfs/dbraw/zinc/95/79/49/571957949.db2.gz	SULDXTVKPYMYON-UHFFFAOYSA-N	0	0	167.212	0.704	10	30		ACEERN
CC/C=C\CC[C@@]1(O)NC(=O)[C@@H]2O[C@@H]21	687760329	571958103	/nfs/dbraw/zinc/95/81/03/571958103.db2.gz	YQFPVKNOOYHBSA-KVZDCTOISA-N	0	0	197.234	0.319	10	30		ACEERN
O=CC[C@H]1CC[C@@H](O[N+](=O)[O-])C1	687760128	571958141	/nfs/dbraw/zinc/95/81/41/571958141.db2.gz	DTJTXQMVKNGBSR-RNFRBKRXSA-N	0	0	173.168	0.952	10	30		ACEERN
c1cncc(NC[C@H]2CO2)c1	40564474	571958163	/nfs/dbraw/zinc/95/81/63/571958163.db2.gz	XJWDMWOKFMKWCE-QMMMGPOBSA-N	0	0	150.181	0.892	10	30		ACEERN
C=C(C)C(N)=S	34493491	571958236	/nfs/dbraw/zinc/95/82/36/571958236.db2.gz	BGJROZDLRVAFMG-UHFFFAOYSA-N	0	0	101.174	0.849	10	30		ACEERN
CSCC[C@H](O)C=O	140694694	571958241	/nfs/dbraw/zinc/95/82/41/571958241.db2.gz	MLEHCJZJKIQERB-YFKPBYRVSA-N	0	0	134.200	0.299	10	30		ACEERN
Cc1ccc[n+](CC(=O)[O-])c1C	38637551	571958276	/nfs/dbraw/zinc/95/82/76/571958276.db2.gz	GXHXILXUVIOAQJ-UHFFFAOYSA-O	0	0	166.200	0.676	10	30		ACEERN
C[C@@H]([C@@H](C)C=O)[N+](=O)[O-]	687759900	571958306	/nfs/dbraw/zinc/95/83/06/571958306.db2.gz	ZPGFUTUPJUMFFB-WHFBIAKZSA-N	0	0	131.131	0.487	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@@H]1CCOC1)C(=O)[O-]	235527851	571958385	/nfs/dbraw/zinc/95/83/85/571958385.db2.gz	RPVVFDIDHQCQKI-DTWKUNHWSA-N	0	0	199.250	0.642	10	30		ACEERN
C#CCCC(=O)N(C)C[C@H](C)O	235527228	571960484	/nfs/dbraw/zinc/96/04/84/571960484.db2.gz	MVOPLBLPJOALAC-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)[C@@H](C)S	235528862	571958619	/nfs/dbraw/zinc/95/86/19/571958619.db2.gz	QNXSYOIQGSVEJO-LYFYHCNISA-N	0	0	191.296	0.580	10	30		ACEERN
c1cncc(NC[C@@H]2CO2)c1	40564470	571958821	/nfs/dbraw/zinc/95/88/21/571958821.db2.gz	XJWDMWOKFMKWCE-MRVPVSSYSA-N	0	0	150.181	0.892	10	30		ACEERN
CCC[C@](C)(C(=O)NCC)[N+](=O)[O-]	687759995	571958869	/nfs/dbraw/zinc/95/88/69/571958869.db2.gz	CAUVDKIYMVOHEB-MRVPVSSYSA-N	0	0	188.227	0.958	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H](C(=O)[O-])C1CC1	235528501	571958989	/nfs/dbraw/zinc/95/89/89/571958989.db2.gz	LQKFGHABGYJBEL-POYBYMJQSA-N	0	0	167.208	0.461	10	30		ACEERN
C[C@@H](C#N)NC[C@H](O)C(F)(F)F	235528866	571959009	/nfs/dbraw/zinc/95/90/09/571959009.db2.gz	GZVLEOMHCUQECX-WHFBIAKZSA-N	0	0	182.145	0.411	10	30		ACEERN
NNC(=C[N+](=O)[O-])Nc1ccccc1	687758970	571959011	/nfs/dbraw/zinc/95/90/11/571959011.db2.gz	YCOLWKWGUNYFRA-UHFFFAOYSA-N	0	0	194.194	0.457	10	30		ACEERN
Cc1cc(C[C@H](N)C#N)ccn1	140680507	571959024	/nfs/dbraw/zinc/95/90/24/571959024.db2.gz	XNDKNRFOOXRYAU-VIFPVBQESA-N	0	0	161.208	0.783	10	30		ACEERN
COC(=O)[C@@H]([C@H](C)CC=O)[N+](=O)[O-]	687759863	571959111	/nfs/dbraw/zinc/95/91/11/571959111.db2.gz	HJHSZXUNHDASPR-PHDIDXHHSA-N	0	0	189.167	0.030	10	30		ACEERN
CSCC[C@@H](O)C=O	140694863	571959112	/nfs/dbraw/zinc/95/91/12/571959112.db2.gz	MLEHCJZJKIQERB-RXMQYKEDSA-N	0	0	134.200	0.299	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@@H]1CCCO1)C(=O)[O-]	235527834	571959117	/nfs/dbraw/zinc/95/91/17/571959117.db2.gz	HNTOTAGIFZRNGH-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
CCC[C@@](C)(C(=O)NCC)[N+](=O)[O-]	687759996	571959150	/nfs/dbraw/zinc/95/91/50/571959150.db2.gz	CAUVDKIYMVOHEB-QMMMGPOBSA-N	0	0	188.227	0.958	10	30		ACEERN
CCOC(=O)/C=C\[C@H]1C[C@H]1C=O	687759499	571959205	/nfs/dbraw/zinc/95/92/05/571959205.db2.gz	CIARHMCZGOSKCN-FBJRUSGASA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)[C@H]([C@H](C)CC=O)[N+](=O)[O-]	687759864	571959261	/nfs/dbraw/zinc/95/92/61/571959261.db2.gz	HJHSZXUNHDASPR-RITPCOANSA-N	0	0	189.167	0.030	10	30		ACEERN
COC(=O)[C@H]([C@@H](C)CC=O)[N+](=O)[O-]	687759865	571959266	/nfs/dbraw/zinc/95/92/66/571959266.db2.gz	HJHSZXUNHDASPR-WDSKDSINSA-N	0	0	189.167	0.030	10	30		ACEERN
C=C[C@H](C)NS(=O)(=O)[C@H](C)C#N	235528801	571959254	/nfs/dbraw/zinc/95/92/54/571959254.db2.gz	YAFYBSMKRSTCER-NKWVEPMBSA-N	0	0	188.252	0.392	10	30		ACEERN
O=C(NO)[C@H]1CNc2ccccc21	87655672	571959343	/nfs/dbraw/zinc/95/93/43/571959343.db2.gz	PPYBXGKJMJOIDJ-ZETCQYMHSA-N	0	0	178.191	0.701	10	30		ACEERN
C#Cc1cnc2ncccn12	24552062	571959350	/nfs/dbraw/zinc/95/93/50/571959350.db2.gz	CDWZJMLBJWCBJA-UHFFFAOYSA-N	0	0	143.149	0.711	10	30		ACEERN
O[C@@H]1C#CCSCC#C/C=C/1	31861050	571959446	/nfs/dbraw/zinc/95/94/46/571959446.db2.gz	GKHKXMZLELCPJA-MAHOQKISSA-N	0	0	164.229	0.657	10	30		ACEERN
Cc1nc(C#N)ccc1CO	204759865	571959457	/nfs/dbraw/zinc/95/94/57/571959457.db2.gz	QJICBXPHEWHBBZ-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
C=C[C@@H](CCC=O)[N+](=O)[O-]	687759645	571959491	/nfs/dbraw/zinc/95/94/91/571959491.db2.gz	RHWLNLZEGORXFD-LURJTMIESA-N	0	0	143.142	0.797	10	30		ACEERN
C[C@H](C=O)[C@H](C)[N+](=O)[O-]	687759899	571960524	/nfs/dbraw/zinc/96/05/24/571960524.db2.gz	ZPGFUTUPJUMFFB-UHNVWZDZSA-N	0	0	131.131	0.487	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C[C@H](C)O	235527083	571959709	/nfs/dbraw/zinc/95/97/09/571959709.db2.gz	QWVWWHQRSZVNMR-YUMQZZPRSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C[C@H](C)[NH2+]CC(=C)C(=O)[O-]	235527819	571959746	/nfs/dbraw/zinc/95/97/46/571959746.db2.gz	DAQKCAJVEUEOMG-ZETCQYMHSA-N	0	0	155.197	0.791	10	30		ACEERN
O=CC(=O)/C=C\c1ccc([N+](=O)[O-])o1	687759518	571959797	/nfs/dbraw/zinc/95/97/97/571959797.db2.gz	JTQNPPILYWOLLE-UPHRSURJSA-N	0	0	195.130	0.969	10	30		ACEERN
COC(=O)/C=C(\OC)[C@H]1C[C@H]1C=O	687759642	571960536	/nfs/dbraw/zinc/96/05/36/571960536.db2.gz	NRSDKXAPIIWHDP-NZOMQZATSA-N	0	0	184.191	0.525	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@H]1CCOC1)C(=O)[O-]	235527884	571959883	/nfs/dbraw/zinc/95/98/83/571959883.db2.gz	RPVVFDIDHQCQKI-IUCAKERBSA-N	0	0	199.250	0.642	10	30		ACEERN
C[C@@H](C=O)[C@@H](C)[N+](=O)[O-]	687759897	571960545	/nfs/dbraw/zinc/96/05/45/571960545.db2.gz	ZPGFUTUPJUMFFB-CRCLSJGQSA-N	0	0	131.131	0.487	10	30		ACEERN
O=CC(=O)/C=C/c1ccc([N+](=O)[O-])o1	687759517	571960098	/nfs/dbraw/zinc/96/00/98/571960098.db2.gz	JTQNPPILYWOLLE-OWOJBTEDSA-N	0	0	195.130	0.969	10	30		ACEERN
C[C@H](C=O)[C@@H](C)[N+](=O)[O-]	687759898	571960119	/nfs/dbraw/zinc/96/01/19/571960119.db2.gz	ZPGFUTUPJUMFFB-RFZPGFLSSA-N	0	0	131.131	0.487	10	30		ACEERN
C[C@H](O)CN(C)C(=O)CCS	235527527	571960147	/nfs/dbraw/zinc/96/01/47/571960147.db2.gz	BZJACUDFWHYBIA-LURJTMIESA-N	0	0	177.269	0.146	10	30		ACEERN
C=C[C@H](CCC=O)[N+](=O)[O-]	687759646	571960152	/nfs/dbraw/zinc/96/01/52/571960152.db2.gz	RHWLNLZEGORXFD-ZCFIWIBFSA-N	0	0	143.142	0.797	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@H]1CCCO1)C(=O)[O-]	235527870	571960225	/nfs/dbraw/zinc/96/02/25/571960225.db2.gz	HNTOTAGIFZRNGH-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCCOc1ncnc(N)c1OC	234792122	571960227	/nfs/dbraw/zinc/96/02/27/571960227.db2.gz	UZEPCEQCSHBNBQ-UHFFFAOYSA-N	0	0	193.206	0.470	10	30		ACEERN
CCc1c(C)nn(C/C(N)=N\O)c1C	40732714	571960433	/nfs/dbraw/zinc/96/04/33/571960433.db2.gz	HKHGKWZDXOTMFR-UHFFFAOYSA-N	0	0	196.254	0.809	10	30		ACEERN
C(=NN1CNNC1)[C@H]1CCCS1	687815579	571961157	/nfs/dbraw/zinc/96/11/57/571961157.db2.gz	DBVOKJVNLHHCGZ-SSDOTTSWSA-N	0	0	186.284	0.193	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CCS)CO1	401593985	571961210	/nfs/dbraw/zinc/96/12/10/571961210.db2.gz	YSNBWPBKGKTDFX-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CCS)CO1	401593986	571961487	/nfs/dbraw/zinc/96/14/87/571961487.db2.gz	YSNBWPBKGKTDFX-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CCCOc1c(C=O)c(C)nn1C	235801099	571961618	/nfs/dbraw/zinc/96/16/18/571961618.db2.gz	JUYJZPGUOQQDIG-UHFFFAOYSA-N	0	0	192.218	0.943	10	30		ACEERN
COc1cc(C#N)nc(C#N)c1	204754807	571962510	/nfs/dbraw/zinc/96/25/10/571962510.db2.gz	XAXRCALBHZGGCB-UHFFFAOYSA-N	0	0	159.148	0.834	10	30		ACEERN
Cc1cc(C#N)nn1-c1ncccn1	32007809	571961702	/nfs/dbraw/zinc/96/17/02/571961702.db2.gz	VOXARPNTQSTDIS-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC[C@@H]1SC(=N[N+](=O)[O-])NC1=O	687761667	571961763	/nfs/dbraw/zinc/96/17/63/571961763.db2.gz	VKTWBJRFMDTKNR-VKHMYHEASA-N	0	0	189.196	0.176	10	30		ACEERN
C#C[C@H]([NH2+]C[C@](C)(O)C(=O)[O-])C(C)C	300822218	571961797	/nfs/dbraw/zinc/96/17/97/571961797.db2.gz	BETDMZPYAXBUQX-WPRPVWTQSA-N	0	0	199.250	0.069	10	30		ACEERN
O=C[C@@H]1[C@@H]([N+](=O)[O-])[C@@H]2C=C[C@H]1C2	687761471	571961937	/nfs/dbraw/zinc/96/19/37/571961937.db2.gz	SWOLJJQZEYPSPS-YWIQKCBGSA-N	0	0	167.164	0.653	10	30		ACEERN
COCC(=O)N(CC#N)C(C)C	80212603	571962044	/nfs/dbraw/zinc/96/20/44/571962044.db2.gz	MVFYJHAUDWDFLF-UHFFFAOYSA-N	0	0	170.212	0.393	10	30		ACEERN
C(=NN1CNNC1)[C@@H]1CCCS1	687815580	571962062	/nfs/dbraw/zinc/96/20/62/571962062.db2.gz	DBVOKJVNLHHCGZ-ZETCQYMHSA-N	0	0	186.284	0.193	10	30		ACEERN
CC(C)(C=O)O[N+](=O)[O-]	687761635	571962097	/nfs/dbraw/zinc/96/20/97/571962097.db2.gz	ZFRSNPXDNOXJAQ-UHFFFAOYSA-N	0	0	133.103	0.172	10	30		ACEERN
C#C[C@@H]([NH2+]C[C@@](C)(O)C(=O)[O-])C(C)C	300822213	571962225	/nfs/dbraw/zinc/96/22/25/571962225.db2.gz	BETDMZPYAXBUQX-PSASIEDQSA-N	0	0	199.250	0.069	10	30		ACEERN
C#C[C@@H](NC(=O)CC[C@H](C)O)C(C)C	300821100	571962133	/nfs/dbraw/zinc/96/21/33/571962133.db2.gz	BBEXGXLCQNPJSV-VHSXEESVSA-N	0	0	197.278	0.921	10	30		ACEERN
C[C@H]1C[C@@H](NC(=O)CCS)CO1	401593984	571962501	/nfs/dbraw/zinc/96/25/01/571962501.db2.gz	YSNBWPBKGKTDFX-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(C)c1cc(C#N)nn1CCO	32007255	571962561	/nfs/dbraw/zinc/96/25/61/571962561.db2.gz	RTZKFENNBWWZTF-UHFFFAOYSA-N	0	0	179.223	0.870	10	30		ACEERN
C=CCNC(=O)C1=[N+]([O-])CCC1	687761416	571962567	/nfs/dbraw/zinc/96/25/67/571962567.db2.gz	ZBINSUJAWSXPOQ-UHFFFAOYSA-N	0	0	168.196	0.034	10	30		ACEERN
C#C[C@H]([NH2+]C[C@@](C)(O)C(=O)[O-])C(C)C	300822217	571962610	/nfs/dbraw/zinc/96/26/10/571962610.db2.gz	BETDMZPYAXBUQX-WCBMZHEXSA-N	0	0	199.250	0.069	10	30		ACEERN
C#C[C@@H]([NH2+]C[C@](C)(O)C(=O)[O-])C(C)C	300822215	571962615	/nfs/dbraw/zinc/96/26/15/571962615.db2.gz	BETDMZPYAXBUQX-SCZZXKLOSA-N	0	0	199.250	0.069	10	30		ACEERN
C[C@]1(C#N)CSC[C@@](C)(C#N)N1	12416483	571962843	/nfs/dbraw/zinc/96/28/43/571962843.db2.gz	WWFQQDZPYLJUID-OCAPTIKFSA-N	0	0	181.264	0.887	10	30		ACEERN
C=CCOc1ncncc1C(=O)OC	300820555	571962971	/nfs/dbraw/zinc/96/29/71/571962971.db2.gz	DBWDJHKNYVFMJG-UHFFFAOYSA-N	0	0	194.190	0.828	10	30		ACEERN
Cc1cc([N+](=O)[O-])nn1CCC=O	300820935	571963384	/nfs/dbraw/zinc/96/33/84/571963384.db2.gz	ASQJEHZJNHKVBB-UHFFFAOYSA-N	0	0	183.167	0.689	10	30		ACEERN
C=C(C)CCNC(=O)Cn1cncn1	687816267	571963453	/nfs/dbraw/zinc/96/34/53/571963453.db2.gz	PYULEEYZTTZBRG-UHFFFAOYSA-N	0	0	194.238	0.361	10	30		ACEERN
COCCOCCCO[C@@H](C)C#N	234794588	571963608	/nfs/dbraw/zinc/96/36/08/571963608.db2.gz	HVQLSEQGRAQMFN-VIFPVBQESA-N	0	0	187.239	0.968	10	30		ACEERN
C#CCC[C@H](O)[C@H]1CSCC[N@H+]1C	234321563	571963635	/nfs/dbraw/zinc/96/36/35/571963635.db2.gz	HTQVPKWERQWPHB-ZJUUUORDSA-N	0	0	199.319	0.808	10	30		ACEERN
C#CC[C@H](O)[C@H]1CSCC[N@H+]1C	234321434	571963673	/nfs/dbraw/zinc/96/36/73/571963673.db2.gz	HQRPUPSMVDSZPH-BDAKNGLRSA-N	0	0	185.292	0.418	10	30		ACEERN
N#Cc1ccc([C@@H](O)C[N+](=O)[O-])cc1	34638733	571963765	/nfs/dbraw/zinc/96/37/65/571963765.db2.gz	NXGSXZLSMLYJKP-VIFPVBQESA-N	0	0	192.174	0.868	10	30		ACEERN
O=C([O-])C#CC[NH+]1CCCC1	32134396	571963995	/nfs/dbraw/zinc/96/39/95/571963995.db2.gz	BJFBOTPLASYWPD-UHFFFAOYSA-N	0	0	153.181	0.170	10	30		ACEERN
CC(C)[C@@H](O)CN(C)[C@@H](C)C#N	300820143	571964002	/nfs/dbraw/zinc/96/40/02/571964002.db2.gz	APTFGPROAQOKGQ-IUCAKERBSA-N	0	0	170.256	0.847	10	30		ACEERN
N#CCn1cc([N+](=O)[O-])nc1Cl	12428334	571964208	/nfs/dbraw/zinc/96/42/08/571964208.db2.gz	NICOENWRZUSWPI-UHFFFAOYSA-N	0	0	186.558	0.968	10	30		ACEERN
C=CC[C@H](O)[C@H]1CSCC[N@H+]1C	234321550	571964295	/nfs/dbraw/zinc/96/42/95/571964295.db2.gz	XBBSMCIZEWCOJP-BDAKNGLRSA-N	0	0	187.308	0.971	10	30		ACEERN
C=C(C)[C@H]1CN(C(=O)OC)C[C@H]1CO	34638765	571964348	/nfs/dbraw/zinc/96/43/48/571964348.db2.gz	XLEUZUFWNXDJGZ-DTWKUNHWSA-N	0	0	199.250	0.869	10	30		ACEERN
C#CCCC(=O)NCc1c[nH]nc1C	235803495	571964363	/nfs/dbraw/zinc/96/43/63/571964363.db2.gz	NHRSVXPSPCGZLV-UHFFFAOYSA-N	0	0	191.234	0.748	10	30		ACEERN
C#CCC(=O)N[C@H](C)C[C@H](C)O	235535479	571964435	/nfs/dbraw/zinc/96/44/35/571964435.db2.gz	QWVWWHQRSZVNMR-SFYZADRCSA-N	0	0	169.224	0.285	10	30		ACEERN
CC(C)[C@H](O)CN(C)[C@@H](C)C#N	300820142	571964461	/nfs/dbraw/zinc/96/44/61/571964461.db2.gz	APTFGPROAQOKGQ-DTWKUNHWSA-N	0	0	170.256	0.847	10	30		ACEERN
C=CCO[C@@H]1[C@@H](O)OCC1(C)C	220845620	571964409	/nfs/dbraw/zinc/96/44/09/571964409.db2.gz	OVTABEKJCGMYLB-SFYZADRCSA-N	0	0	172.224	0.932	10	30		ACEERN
COc1cc(CO)ccc1OCC=O	234796687	571964563	/nfs/dbraw/zinc/96/45/63/571964563.db2.gz	QCVDDKGFCKGVGM-UHFFFAOYSA-N	0	0	196.202	0.765	10	30		ACEERN
C#CCCC(=O)NCC[C@H](C)O	235534808	571964817	/nfs/dbraw/zinc/96/48/17/571964817.db2.gz	GNKQYPSLBAUIFL-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
C=CCO[C@@H]1[C@H](O)OCC1(C)C	220845688	571964826	/nfs/dbraw/zinc/96/48/26/571964826.db2.gz	OVTABEKJCGMYLB-HTQZYQBOSA-N	0	0	172.224	0.932	10	30		ACEERN
C=CCO[C@H]1[C@@H](O)OCC1(C)C	220845488	571965111	/nfs/dbraw/zinc/96/51/11/571965111.db2.gz	OVTABEKJCGMYLB-YUMQZZPRSA-N	0	0	172.224	0.932	10	30		ACEERN
CCN(CCC#N)c1cnnn1C	300827077	571965120	/nfs/dbraw/zinc/96/51/20/571965120.db2.gz	GWVFKFMRCXZDOG-UHFFFAOYSA-N	0	0	179.227	0.555	10	30		ACEERN
CC(C)[C@H](O)CN(C)[C@H](C)C#N	300820145	571965152	/nfs/dbraw/zinc/96/51/52/571965152.db2.gz	APTFGPROAQOKGQ-RKDXNWHRSA-N	0	0	170.256	0.847	10	30		ACEERN
C[C@H](C(=O)[O-])[n+]1ccccc1	32134394	571965195	/nfs/dbraw/zinc/96/51/95/571965195.db2.gz	RSXKCTIUWRFXRA-SSDOTTSWSA-O	0	0	152.173	0.620	10	30		ACEERN
CO[C@H]1CCCC[C@]1(C#N)NCCO	234804425	571965255	/nfs/dbraw/zinc/96/52/55/571965255.db2.gz	SLLUGOSONFESDG-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
C#CCCNCc1nnc(C)o1	235802643	571965296	/nfs/dbraw/zinc/96/52/96/571965296.db2.gz	ZYHBCCOKQOWDCL-UHFFFAOYSA-N	0	0	165.196	0.491	10	30		ACEERN
C[C@H](O)CCNC(=O)CCS	235535022	571965311	/nfs/dbraw/zinc/96/53/11/571965311.db2.gz	MPAVBLBZMVGPDA-LURJTMIESA-N	0	0	177.269	0.193	10	30		ACEERN
C[C@@H](C(=O)[O-])[n+]1ccccc1	32134392	571965328	/nfs/dbraw/zinc/96/53/28/571965328.db2.gz	RSXKCTIUWRFXRA-ZETCQYMHSA-O	0	0	152.173	0.620	10	30		ACEERN
CC(C)[C@@H](O)CN(C)[C@H](C)C#N	300820141	571965329	/nfs/dbraw/zinc/96/53/29/571965329.db2.gz	APTFGPROAQOKGQ-BDAKNGLRSA-N	0	0	170.256	0.847	10	30		ACEERN
Cc1cnn(CCNC(=O)CS)c1	235803443	571965613	/nfs/dbraw/zinc/96/56/13/571965613.db2.gz	BZWCKWKGKFXJKD-UHFFFAOYSA-N	0	0	199.279	0.238	10	30		ACEERN
CO[C@@H]1CCC[C@@](C#N)(OCCO)C1	234804447	571965848	/nfs/dbraw/zinc/96/58/48/571965848.db2.gz	IYZUOSBPQMNVJX-NXEZZACHSA-N	0	0	199.250	0.847	10	30		ACEERN
CO[C@H]1CC[N@H+](CC[C@@](C)(N)C#N)C1	234804335	571966075	/nfs/dbraw/zinc/96/60/75/571966075.db2.gz	YKQZKKUJXOKEGA-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@H](NC(=O)C(C)(C)C)/C(N)=N\O	41043241	571966234	/nfs/dbraw/zinc/96/62/34/571966234.db2.gz	ICDYTIVGSKROMB-YFKPBYRVSA-N	0	0	187.243	0.284	10	30		ACEERN
CO[C@H]1CN(C[C@@H](C)C#N)C[C@H]1OC	234802193	571966284	/nfs/dbraw/zinc/96/62/84/571966284.db2.gz	VEONXACPNFIRGY-LPEHRKFASA-N	0	0	198.266	0.492	10	30		ACEERN
CO[C@H]1CN(C[C@H](C)C#N)C[C@H]1OC	234807241	571966561	/nfs/dbraw/zinc/96/65/61/571966561.db2.gz	VEONXACPNFIRGY-BBBLOLIVSA-N	0	0	198.266	0.492	10	30		ACEERN
C[C@@H]1CN(CCOCCC#N)C(=O)O1	687816495	571966610	/nfs/dbraw/zinc/96/66/10/571966610.db2.gz	LLROJHPHRJCSIQ-MRVPVSSYSA-N	0	0	198.222	0.757	10	30		ACEERN
CO[C@@H]1CCC[C@@](C#N)(NCCO)C1	234802258	571966618	/nfs/dbraw/zinc/96/66/18/571966618.db2.gz	TZEQCHPXJCXKMK-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCC[C@@H]1OC)C(=O)[O-]	234806193	571966700	/nfs/dbraw/zinc/96/67/00/571966700.db2.gz	AUMDNOFURLYNSH-BDAKNGLRSA-N	0	0	199.250	0.784	10	30		ACEERN
COC[C@H](C)OC[C@H](O)CC#N	234802290	571967070	/nfs/dbraw/zinc/96/70/70/571967070.db2.gz	PERJTFYPVHIJNV-JGVFFNPUSA-N	0	0	173.212	0.312	10	30		ACEERN
N#CCc1[nH]cnc1N	32146491	571967143	/nfs/dbraw/zinc/96/71/43/571967143.db2.gz	CLOAPSMHCAFLFB-UHFFFAOYSA-N	0	0	122.131	0.058	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)CCS	235535857	571967161	/nfs/dbraw/zinc/96/71/61/571967161.db2.gz	PRUCTTBIYBHMGH-RQJHMYQMSA-N	0	0	191.296	0.582	10	30		ACEERN
COCCNc1nc(C)ncc1C#N	219342281	571967628	/nfs/dbraw/zinc/96/76/28/571967628.db2.gz	VWTUTYJAGRAYGM-UHFFFAOYSA-N	0	0	192.222	0.715	10	30		ACEERN
C#CCCOc1cc(OC)nc(N)n1	234813811	571967751	/nfs/dbraw/zinc/96/77/51/571967751.db2.gz	PQJZUDFFHBZLOI-UHFFFAOYSA-N	0	0	193.206	0.470	10	30		ACEERN
CN1CCN(C2(C#N)CC2)CC1	234328854	571968080	/nfs/dbraw/zinc/96/80/80/571968080.db2.gz	CZJYKFXQLQHNEU-UHFFFAOYSA-N	0	0	165.240	0.290	10	30		ACEERN
CC1=C[C@H](C)C(=O)C1=O	32175152	571968498	/nfs/dbraw/zinc/96/84/98/571968498.db2.gz	MIJHQCDCYTTZJR-BYPYZUCNSA-N	0	0	124.139	0.721	10	30		ACEERN
CCc1nnn(CC)c1C#N	204970818	571968548	/nfs/dbraw/zinc/96/85/48/571968548.db2.gz	HGKCWRFBHIBCOA-UHFFFAOYSA-N	0	0	150.185	0.732	10	30		ACEERN
COCC(COC)N(CC#N)C1CC1	687816597	571968568	/nfs/dbraw/zinc/96/85/68/571968568.db2.gz	BRYYBQRHZZEVEZ-UHFFFAOYSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@H]1CN(CCOCCC#N)C(=O)O1	687816496	571968593	/nfs/dbraw/zinc/96/85/93/571968593.db2.gz	LLROJHPHRJCSIQ-QMMMGPOBSA-N	0	0	198.222	0.757	10	30		ACEERN
C=CCOCCN[S@@](=O)CC	687816687	571968666	/nfs/dbraw/zinc/96/86/66/571968666.db2.gz	VCPNLCZNNUOIPX-NSHDSACASA-N	0	0	177.269	0.462	10	30		ACEERN
CC1=C[C@@H](C)C(=O)C1=O	32175147	571968743	/nfs/dbraw/zinc/96/87/43/571968743.db2.gz	MIJHQCDCYTTZJR-SCSAIBSYSA-N	0	0	124.139	0.721	10	30		ACEERN
C[C@H](O)C#Cc1ccnc(F)c1	39088215	571968794	/nfs/dbraw/zinc/96/87/94/571968794.db2.gz	PWSUILMXSLUVJY-ZETCQYMHSA-N	0	0	165.167	0.953	10	30		ACEERN
C=C[C@@H](S[C@H](C)C[NH3+])C(=O)[O-]	300825674	571968867	/nfs/dbraw/zinc/96/88/67/571968867.db2.gz	BVVRCISGLIWTKB-PHDIDXHHSA-N	0	0	175.253	0.706	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[NH+]1CCC1	687692950	571968968	/nfs/dbraw/zinc/96/89/68/571968968.db2.gz	CPKOHQWEPJZTIJ-ZETCQYMHSA-N	0	0	153.181	0.169	10	30		ACEERN
C=C1NC(=O)C[C@]1(C)C#N	32173778	571968989	/nfs/dbraw/zinc/96/89/89/571968989.db2.gz	AOPXAFQMJKYAHG-SSDOTTSWSA-N	0	0	136.154	0.550	10	30		ACEERN
C=CC[C@H](C(=O)[O-])[NH+]1CCC1	687693215	571969259	/nfs/dbraw/zinc/96/92/59/571969259.db2.gz	WOUUZZFIDZQRTQ-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
Cc1ncc(N)cc1C(=O)OCC#N	41047955	571969448	/nfs/dbraw/zinc/96/94/48/571969448.db2.gz	QOCMPOKMDSMGFN-UHFFFAOYSA-N	0	0	191.190	0.653	10	30		ACEERN
C[C@@H]1SCC(=O)[C@@H]1S	32167375	571969486	/nfs/dbraw/zinc/96/94/86/571969486.db2.gz	XXRXAVULMYKULG-WVZVXSGGSA-N	0	0	148.252	0.989	10	30		ACEERN
C=CCOCCN[S@](=O)CC	687816686	571969494	/nfs/dbraw/zinc/96/94/94/571969494.db2.gz	VCPNLCZNNUOIPX-LLVKDONJSA-N	0	0	177.269	0.462	10	30		ACEERN
C=CCOc1cc(OC)nc(N)n1	234813527	571969503	/nfs/dbraw/zinc/96/95/03/571969503.db2.gz	XWRSSCBLEXATER-UHFFFAOYSA-N	0	0	181.195	0.632	10	30		ACEERN
C=CC[C@@H](C(=O)[O-])[NH+]1CCC1	687693216	571969509	/nfs/dbraw/zinc/96/95/09/571969509.db2.gz	WOUUZZFIDZQRTQ-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
C[C@@H](C=O)CS	32165408	571969533	/nfs/dbraw/zinc/96/95/33/571969533.db2.gz	DDUSNKBPSZMAGI-BYPYZUCNSA-N	0	0	104.174	0.751	10	30		ACEERN
C=C[C@H](S[C@@H](C)C[NH3+])C(=O)[O-]	300825682	571969545	/nfs/dbraw/zinc/96/95/45/571969545.db2.gz	BVVRCISGLIWTKB-WDSKDSINSA-N	0	0	175.253	0.706	10	30		ACEERN
C[C@H](C=O)CS	32165406	571969587	/nfs/dbraw/zinc/96/95/87/571969587.db2.gz	DDUSNKBPSZMAGI-SCSAIBSYSA-N	0	0	104.174	0.751	10	30		ACEERN
C[C@@H](S)CC=O	32165415	571969640	/nfs/dbraw/zinc/96/96/40/571969640.db2.gz	USJRMLZTONLKON-SCSAIBSYSA-N	0	0	104.174	0.894	10	30		ACEERN
C=C[C@H](S[C@H](C)C[NH3+])C(=O)[O-]	300825678	571969654	/nfs/dbraw/zinc/96/96/54/571969654.db2.gz	BVVRCISGLIWTKB-RITPCOANSA-N	0	0	175.253	0.706	10	30		ACEERN
CO[C@@H]1CCN(C(=O)CCS)C1	234811582	571969655	/nfs/dbraw/zinc/96/96/55/571969655.db2.gz	HKIGQCWHTXBHSC-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
CC(C)c1nnn(C)c1C#N	204971085	571969667	/nfs/dbraw/zinc/96/96/67/571969667.db2.gz	BAJDWEVVFYQJTG-UHFFFAOYSA-N	0	0	150.185	0.810	10	30		ACEERN
Cc1nc(C)n([C@@H](C)C/C(N)=N\O)n1	41062816	571969768	/nfs/dbraw/zinc/96/97/68/571969768.db2.gz	MHNPSVXYASSPLQ-YFKPBYRVSA-N	0	0	197.242	0.592	10	30		ACEERN
C=C1NC(=O)C[C@@]1(C)C#N	32173776	571969871	/nfs/dbraw/zinc/96/98/71/571969871.db2.gz	AOPXAFQMJKYAHG-ZETCQYMHSA-N	0	0	136.154	0.550	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[NH+]1CCC1	687692949	571970097	/nfs/dbraw/zinc/97/00/97/571970097.db2.gz	CPKOHQWEPJZTIJ-SSDOTTSWSA-N	0	0	153.181	0.169	10	30		ACEERN
C[C@H](S)CC=O	32165417	571970063	/nfs/dbraw/zinc/97/00/63/571970063.db2.gz	USJRMLZTONLKON-BYPYZUCNSA-N	0	0	104.174	0.894	10	30		ACEERN
C=C[C@@H](S[C@@H](C)C[NH3+])C(=O)[O-]	300825672	571970224	/nfs/dbraw/zinc/97/02/24/571970224.db2.gz	BVVRCISGLIWTKB-NTSWFWBYSA-N	0	0	175.253	0.706	10	30		ACEERN
O=C1C=CC2C1C1C=CC(=O)C21	32168320	571970248	/nfs/dbraw/zinc/97/02/48/571970248.db2.gz	BNHAYIIDCZLCKY-UHFFFAOYSA-N	0	0	160.172	0.743	10	30		ACEERN
CN(C)C(=S)CC=O	32168037	571970272	/nfs/dbraw/zinc/97/02/72/571970272.db2.gz	RHBDWQQNHABHIE-UHFFFAOYSA-N	0	0	131.200	0.464	10	30		ACEERN
C=CCOC(=O)COC	139823299	571970526	/nfs/dbraw/zinc/97/05/26/571970526.db2.gz	QCXOXQDMZZKKIS-UHFFFAOYSA-N	0	0	130.143	0.362	10	30		ACEERN
CC(C)(O)[C@@H]1CC=C(CO)C(=O)C1	32211445	571970583	/nfs/dbraw/zinc/97/05/83/571970583.db2.gz	KDKJFMVECPCJHO-MRVPVSSYSA-N	0	0	184.235	0.655	10	30		ACEERN
C=CCC[C@@H](COCCOC)NN	234831502	571970664	/nfs/dbraw/zinc/97/06/64/571970664.db2.gz	KLRGDCZERBTUBM-VIFPVBQESA-N	0	0	188.271	0.448	10	30		ACEERN
Cc1nc(C)n([C@H](C)C/C(N)=N\O)n1	41062817	571970952	/nfs/dbraw/zinc/97/09/52/571970952.db2.gz	MHNPSVXYASSPLQ-RXMQYKEDSA-N	0	0	197.242	0.592	10	30		ACEERN
C#CC#CC[C@@H](C)O	32213137	571971026	/nfs/dbraw/zinc/97/10/26/571971026.db2.gz	IZNOEHKZKNDDLA-SSDOTTSWSA-N	0	0	108.140	0.394	10	30		ACEERN
CC1(C)C(=O)C=C(O)C1=O	32218105	571971068	/nfs/dbraw/zinc/97/10/68/571971068.db2.gz	AGSAIAHSAKFMJN-UHFFFAOYSA-N	0	0	140.138	0.606	10	30		ACEERN
CCCC1(O)CN(CC#CCOC)C1	687763352	571971162	/nfs/dbraw/zinc/97/11/62/571971162.db2.gz	DRRVOEQGSUZGEI-UHFFFAOYSA-N	0	0	197.278	0.483	10	30		ACEERN
CO[C@H]1CN([C@@H](C)CC#N)C[C@H]1OC	234815097	571971311	/nfs/dbraw/zinc/97/13/11/571971311.db2.gz	RNZCYZKMXRKTRO-LPEHRKFASA-N	0	0	198.266	0.634	10	30		ACEERN
C[C@H]1CN(C2CC2)C(=O)[C@@H](CC#N)N1	219376069	571971329	/nfs/dbraw/zinc/97/13/29/571971329.db2.gz	GWWXUPDJGNWQOL-IONNQARKSA-N	0	0	193.250	0.251	10	30		ACEERN
Cc1nc(C)n(C[C@H](C)/C(N)=N\O)n1	41062813	571971368	/nfs/dbraw/zinc/97/13/68/571971368.db2.gz	OQBAYIFWPQRZMB-YFKPBYRVSA-N	0	0	197.242	0.277	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H](OC)C12CCC2	713167098	571971502	/nfs/dbraw/zinc/97/15/02/571971502.db2.gz	BDMZEUUXAGKXOE-DTWKUNHWSA-N	0	0	193.246	0.693	10	30		ACEERN
Cc1nc(C)n(CC/C(N)=N\O)n1	41062811	571971557	/nfs/dbraw/zinc/97/15/57/571971557.db2.gz	MONJZSPIKDZVEO-UHFFFAOYSA-N	0	0	183.215	0.031	10	30		ACEERN
C=CC[C@@H](COCCOC)NN	234831132	571971562	/nfs/dbraw/zinc/97/15/62/571971562.db2.gz	WMNJNVUJVWGJFE-QMMMGPOBSA-N	0	0	174.244	0.057	10	30		ACEERN
COCCOCCCN[C@@H](C)C#N	234825390	571971700	/nfs/dbraw/zinc/97/17/00/571971700.db2.gz	AKUKLDLXROINKM-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
C#C[C@@H](O)C(C)(C)C[C@H](C)O	196434309	571971828	/nfs/dbraw/zinc/97/18/28/571971828.db2.gz	XOGRTZBJLFHLGS-JGVFFNPUSA-N	0	0	156.225	0.778	10	30		ACEERN
CC(C)(O)[C@H]1CC=C(CO)C(=O)C1	32211449	571971945	/nfs/dbraw/zinc/97/19/45/571971945.db2.gz	KDKJFMVECPCJHO-QMMMGPOBSA-N	0	0	184.235	0.655	10	30		ACEERN
CN1CCCC(N)=C(C#N)C1	219354146	571971900	/nfs/dbraw/zinc/97/19/00/571971900.db2.gz	OMVNSUCKXQZLEZ-ZETCQYMHSA-N	0	0	151.213	0.872	10	30		ACEERN
COC(C)(C)C#CC=O	221276426	571972022	/nfs/dbraw/zinc/97/20/22/571972022.db2.gz	HMBDRNWZOIUYLG-UHFFFAOYSA-N	0	0	126.155	0.614	10	30		ACEERN
Cc1nc(C)n(C[C@@H](C)/C(N)=N\O)n1	41062812	571972172	/nfs/dbraw/zinc/97/21/72/571972172.db2.gz	OQBAYIFWPQRZMB-RXMQYKEDSA-N	0	0	197.242	0.277	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H](OC)C12CCC2	713167099	571972290	/nfs/dbraw/zinc/97/22/90/571972290.db2.gz	BDMZEUUXAGKXOE-IUCAKERBSA-N	0	0	193.246	0.693	10	30		ACEERN
CC(=O)C=C(N(C)C)N(C)C	32218359	571972339	/nfs/dbraw/zinc/97/23/39/571972339.db2.gz	VDHBEHCNGONUNX-UHFFFAOYSA-N	0	0	156.229	0.540	10	30		ACEERN
CCOC(=O)[C@H](C#N)C(N)=S	13063405	571972830	/nfs/dbraw/zinc/97/28/30/571972830.db2.gz	FSRMIDVQJFNLQI-SCSAIBSYSA-N	0	0	172.209	0.596	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](OC)C12CCC2	713167100	571972924	/nfs/dbraw/zinc/97/29/24/571972924.db2.gz	BDMZEUUXAGKXOE-RKDXNWHRSA-N	0	0	193.246	0.693	10	30		ACEERN
COCCOCCCO[C@H](C)C#N	234822417	571972925	/nfs/dbraw/zinc/97/29/25/571972925.db2.gz	HVQLSEQGRAQMFN-SECBINFHSA-N	0	0	187.239	0.968	10	30		ACEERN
COC[C@@H](C)OC[C@H](O)CC#N	234819435	571972943	/nfs/dbraw/zinc/97/29/43/571972943.db2.gz	PERJTFYPVHIJNV-HTQZYQBOSA-N	0	0	173.212	0.312	10	30		ACEERN
CO[C@H]1CN([C@H](C)CC#N)C[C@H]1OC	234820587	571973130	/nfs/dbraw/zinc/97/31/30/571973130.db2.gz	RNZCYZKMXRKTRO-BBBLOLIVSA-N	0	0	198.266	0.634	10	30		ACEERN
O=CC[C@H]1CC=CC1=O	32226818	571973161	/nfs/dbraw/zinc/97/31/61/571973161.db2.gz	ZCXCAWAOBIICEQ-ZCFIWIBFSA-N	0	0	124.139	0.721	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@H]1CCCO1	300830057	571973209	/nfs/dbraw/zinc/97/32/09/571973209.db2.gz	HJEZXNKUASZWOJ-SECBINFHSA-N	0	0	192.218	0.151	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H]1CCCO1	300830058	571973262	/nfs/dbraw/zinc/97/32/62/571973262.db2.gz	HJEZXNKUASZWOJ-VIFPVBQESA-N	0	0	192.218	0.151	10	30		ACEERN
C=C1C[C@H]1C=O	32225501	571973305	/nfs/dbraw/zinc/97/33/05/571973305.db2.gz	RVDQZNUZKSPPND-YFKPBYRVSA-N	0	0	82.102	0.761	10	30		ACEERN
C=CCO[C@H](C=C)C(=O)OC	300829377	571973653	/nfs/dbraw/zinc/97/36/53/571973653.db2.gz	CDBNYECWAKCMSY-SSDOTTSWSA-N	0	0	156.181	0.917	10	30		ACEERN
C=C(C)CO[C@@H](C)O	139756399	571973773	/nfs/dbraw/zinc/97/37/73/571973773.db2.gz	QYLZIVRBVOQXRB-LURJTMIESA-N	0	0	116.160	0.917	10	30		ACEERN
O=C1C=C[C@H](O)C12CCC2	139838467	571974525	/nfs/dbraw/zinc/97/45/25/571974525.db2.gz	PHUWGJIURCWGAP-LURJTMIESA-N	0	0	138.166	0.657	10	30		ACEERN
C=C(C[NH2+][C@H]1CC[C@H](OC)C1)C(=O)[O-]	234845030	571974557	/nfs/dbraw/zinc/97/45/57/571974557.db2.gz	LPTIVVXAGLBAGH-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
COC(=N)CCC#N	32225582	571974600	/nfs/dbraw/zinc/97/46/00/571974600.db2.gz	JRPNVSLDPLKLCT-UHFFFAOYSA-N	0	0	112.132	0.914	10	30		ACEERN
O=C1C=C[C@@H](O)CC1	32228554	571974613	/nfs/dbraw/zinc/97/46/13/571974613.db2.gz	AMFCFGFZMSQOIU-RXMQYKEDSA-N	0	0	112.128	0.266	10	30		ACEERN
C=C(C)CO[C@H](C)O	139756533	571974666	/nfs/dbraw/zinc/97/46/66/571974666.db2.gz	QYLZIVRBVOQXRB-ZCFIWIBFSA-N	0	0	116.160	0.917	10	30		ACEERN
C=CCO[C@@H](C=C)C(=O)OC	300829380	571974695	/nfs/dbraw/zinc/97/46/95/571974695.db2.gz	CDBNYECWAKCMSY-ZETCQYMHSA-N	0	0	156.181	0.917	10	30		ACEERN
N#CCN(CCO)CC(F)(F)F	229970463	571975093	/nfs/dbraw/zinc/97/50/93/571975093.db2.gz	GLGFZFJOTIEKFP-UHFFFAOYSA-N	0	0	182.145	0.367	10	30		ACEERN
CCc1nc(=O)[nH]c(CC)c1CC#N	214638857	571975166	/nfs/dbraw/zinc/97/51/66/571975166.db2.gz	MUGUNBJTPBNKNC-UHFFFAOYSA-N	0	0	191.234	0.961	10	30		ACEERN
O=C1C=CC(=O)C12CCC2	139838625	571975177	/nfs/dbraw/zinc/97/51/77/571975177.db2.gz	UTUSZDCEEQOFMK-UHFFFAOYSA-N	0	0	136.150	0.865	10	30		ACEERN
COC(N)=NC(=O)c1ccccc1	32252862	571975464	/nfs/dbraw/zinc/97/54/64/571975464.db2.gz	ZAHKMTIMJPQHLA-UHFFFAOYSA-N	0	0	178.191	0.788	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)[C@@H](C)S	235541739	571975471	/nfs/dbraw/zinc/97/54/71/571975471.db2.gz	BVDQKVYYPUINCO-NKWVEPMBSA-N	0	0	191.296	0.534	10	30		ACEERN
C#CCN(CC(=O)[O-])C[C@@H](O)C(C)C	300828126	571975502	/nfs/dbraw/zinc/97/55/02/571975502.db2.gz	BWTFJTMRRFCBML-SECBINFHSA-N	0	0	199.250	0.023	10	30		ACEERN
CN(C)c1ncnc(N=[N+]=[N-])n1	196424511	571975577	/nfs/dbraw/zinc/97/55/77/571975577.db2.gz	PTAGBLRYVVVEMJ-UHFFFAOYSA-N	0	0	165.160	0.879	10	30		ACEERN
CC(C)=NCCO	32303197	571975602	/nfs/dbraw/zinc/97/56/02/571975602.db2.gz	PIOHLQLULGTQAC-UHFFFAOYSA-N	0	0	101.149	0.460	10	30		ACEERN
CC(=O)/C=C(\N)c1ccccn1	32298584	571975686	/nfs/dbraw/zinc/97/56/86/571975686.db2.gz	PNWOUYRUAUDYIM-VURMDHGXSA-N	0	0	162.192	0.970	10	30		ACEERN
COC(=O)[C@](C)(CS)C(C)=O	139738995	571975898	/nfs/dbraw/zinc/97/58/98/571975898.db2.gz	GGSFEVYXJOGWLE-SSDOTTSWSA-N	0	0	176.237	0.685	10	30		ACEERN
C#CCC(=O)N(C)CC[C@H](C)O	235538106	571975966	/nfs/dbraw/zinc/97/59/66/571975966.db2.gz	UYHKUYBZTRAFKE-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
CN(CC#N)C(=O)c1ccc(N)cc1	139798680	571976245	/nfs/dbraw/zinc/97/62/45/571976245.db2.gz	JFSWJFRMFQZRFL-UHFFFAOYSA-N	0	0	189.218	0.864	10	30		ACEERN
COCC#CCN1CC(O)(C2CC2)C1	687763696	571976347	/nfs/dbraw/zinc/97/63/47/571976347.db2.gz	FMIUXGPUGXYENW-UHFFFAOYSA-N	0	0	195.262	0.093	10	30		ACEERN
CC1(C)C=CC(=O)C1=O	32302692	571976369	/nfs/dbraw/zinc/97/63/69/571976369.db2.gz	OOBLBGRTWFASJW-UHFFFAOYSA-N	0	0	124.139	0.721	10	30		ACEERN
O=CC1SCCS1	32303135	571976371	/nfs/dbraw/zinc/97/63/71/571976371.db2.gz	YEVFOUGMEPCZSM-UHFFFAOYSA-N	0	0	134.225	0.991	10	30		ACEERN
C#CCn1cc([C@@H]2COCCN2)cn1	214639642	571976489	/nfs/dbraw/zinc/97/64/89/571976489.db2.gz	YICMLIPLVPHZGU-JTQLQIEISA-N	0	0	191.234	0.177	10	30		ACEERN
O=C1C=C[C@@H](O)C12CCC2	139838335	571976543	/nfs/dbraw/zinc/97/65/43/571976543.db2.gz	PHUWGJIURCWGAP-ZCFIWIBFSA-N	0	0	138.166	0.657	10	30		ACEERN
CC1=CC(=O)C[C@@H]1CO	32302697	571976569	/nfs/dbraw/zinc/97/65/69/571976569.db2.gz	HRYNLXNUVGEFEY-ZCFIWIBFSA-N	0	0	126.155	0.514	10	30		ACEERN
CC1=CC(=O)C(=O)C(C)(C)C1=O	32302642	571976642	/nfs/dbraw/zinc/97/66/42/571976642.db2.gz	JQNNKORABJOYAI-UHFFFAOYSA-N	0	0	166.176	0.680	10	30		ACEERN
C=C(CCO)C(=O)OCC	139833835	571976627	/nfs/dbraw/zinc/97/66/27/571976627.db2.gz	QVBBPORIKBEKLW-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)CCS	235538490	571976665	/nfs/dbraw/zinc/97/66/65/571976665.db2.gz	PQSVZCDKGNOBRS-ZETCQYMHSA-N	0	0	191.296	0.536	10	30		ACEERN
C[C@H](O)CNC[C@H](C#N)C(F)(F)F	235540106	571976730	/nfs/dbraw/zinc/97/67/30/571976730.db2.gz	BDYDNVBNWMIGBW-WDSKDSINSA-N	0	0	196.172	0.659	10	30		ACEERN
C#CCn1cc([C@H]2COCCN2)cn1	214639693	571976708	/nfs/dbraw/zinc/97/67/08/571976708.db2.gz	YICMLIPLVPHZGU-SNVBAGLBSA-N	0	0	191.234	0.177	10	30		ACEERN
C[C@]1(O)C=CC(=O)C1	32302973	571976748	/nfs/dbraw/zinc/97/67/48/571976748.db2.gz	WJLCIMIDDHOLGX-LURJTMIESA-N	0	0	112.128	0.266	10	30		ACEERN
CN[C@@H](C#N)CN1CC[C@H](COC)C1	81111805	571976846	/nfs/dbraw/zinc/97/68/46/571976846.db2.gz	KWTBZCZZVFTTJU-UWVGGRQHSA-N	0	0	197.282	0.066	10	30		ACEERN
CNC(=O)c1noc(C[C@@H](C)C#N)n1	234339342	571976935	/nfs/dbraw/zinc/97/69/35/571976935.db2.gz	YTSRNEIBZLDOTQ-RXMQYKEDSA-N	0	0	194.194	0.131	10	30		ACEERN
C[C@H]1CO[C@@H](C)O[C@@H]1C=O	139871344	571976984	/nfs/dbraw/zinc/97/69/84/571976984.db2.gz	JJYFLBPTOGVNNC-RRKCRQDMSA-N	0	0	144.170	0.583	10	30		ACEERN
C=C(C[NH2+][C@H]1CCC[C@H]1OC)C(=O)[O-]	234849028	571977023	/nfs/dbraw/zinc/97/70/23/571977023.db2.gz	AUMDNOFURLYNSH-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
C[C@H](O)[C@@H](C)SCC/C(N)=N/O	235541185	571977205	/nfs/dbraw/zinc/97/72/05/571977205.db2.gz	KFDJOXKIVPDFNQ-NTSWFWBYSA-N	0	0	192.284	0.625	10	30		ACEERN
C=C(C)[C@H](COCCOC)NN	234849557	571977209	/nfs/dbraw/zinc/97/72/09/571977209.db2.gz	KVIDLUBSKXSQCS-QMMMGPOBSA-N	0	0	174.244	0.057	10	30		ACEERN
C=CCN(CC=C)C[C@@H]([NH3+])C(=O)[O-]	81121804	571977278	/nfs/dbraw/zinc/97/72/78/571977278.db2.gz	PYJVHPXVNXTDPG-MRVPVSSYSA-N	0	0	184.239	0.072	10	30		ACEERN
C=C[C@H](C)[C@H](O)C[C@H](O)COC	214639275	571977283	/nfs/dbraw/zinc/97/72/83/571977283.db2.gz	GITGRBDGRVPUDD-XHNCKOQMSA-N	0	0	174.240	0.567	10	30		ACEERN
C=C[C@H](C)[C@@H](O)C[C@H](O)COC	214639384	571977290	/nfs/dbraw/zinc/97/72/90/571977290.db2.gz	GITGRBDGRVPUDD-CIUDSAMLSA-N	0	0	174.240	0.567	10	30		ACEERN
C=C(C[NH2+][C@H](C)C[C@H](C)O)C(=O)[O-]	235541909	571977298	/nfs/dbraw/zinc/97/72/98/571977298.db2.gz	ABOJELRDWLJTTK-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
CC1(C)OC[C@@H](C[C@@H](N)C#N)O1	196428621	571977378	/nfs/dbraw/zinc/97/73/78/571977378.db2.gz	JCYVAYKWXYUKMO-RNFRBKRXSA-N	0	0	170.212	0.379	10	30		ACEERN
C#CCN(CC(=O)[O-])C[C@H](O)C(C)C	300828128	571977419	/nfs/dbraw/zinc/97/74/19/571977419.db2.gz	BWTFJTMRRFCBML-VIFPVBQESA-N	0	0	199.250	0.023	10	30		ACEERN
C[C@H]1OC[C@@H](C)[C@@H](C=O)O1	139870945	571977454	/nfs/dbraw/zinc/97/74/54/571977454.db2.gz	JJYFLBPTOGVNNC-DSYKOEDSSA-N	0	0	144.170	0.583	10	30		ACEERN
COC[C@H]1CCN(C[C@](C)(N)C#N)C1	81111743	571977492	/nfs/dbraw/zinc/97/74/92/571977492.db2.gz	GIEFFTBVGAXBIG-VHSXEESVSA-N	0	0	197.282	0.196	10	30		ACEERN
CC1=CC(=O)C[C@H]1O	32302685	571977506	/nfs/dbraw/zinc/97/75/06/571977506.db2.gz	KIVGTAHFUGZMGW-ZCFIWIBFSA-N	0	0	112.128	0.266	10	30		ACEERN
C#CCCC(=O)N(C)CC[C@H](C)O	235538217	571977512	/nfs/dbraw/zinc/97/75/12/571977512.db2.gz	QBFOBPOFFMMHJR-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
CCC(=O)C1=CC(=O)C(C)=CC1=O	139879435	571977514	/nfs/dbraw/zinc/97/75/14/571977514.db2.gz	LMHYQIYAWDZMEZ-UHFFFAOYSA-N	0	0	178.187	0.990	10	30		ACEERN
C=C(C[NH2+][C@@H]1CC[C@@H](OC)C1)C(=O)[O-]	234851321	571977663	/nfs/dbraw/zinc/97/76/63/571977663.db2.gz	LPTIVVXAGLBAGH-RKDXNWHRSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C)C[N@H+](CC)C[C@@H](N)C(=O)[O-]	81121799	571977711	/nfs/dbraw/zinc/97/77/11/571977711.db2.gz	BOHFMDVAEBOJIA-MRVPVSSYSA-N	0	0	186.255	0.296	10	30		ACEERN
Cn1cc(C#N)cc(Cl)c1=O	219417941	571977777	/nfs/dbraw/zinc/97/77/77/571977777.db2.gz	PYRNOQJQGMMOJD-UHFFFAOYSA-N	0	0	168.583	0.910	10	30		ACEERN
C=CCN1CCC(=O)CCN1	196427498	571977783	/nfs/dbraw/zinc/97/77/83/571977783.db2.gz	BPZXBJLVENCHJY-UHFFFAOYSA-N	0	0	154.213	0.342	10	30		ACEERN
CN[C@H](C#N)CN1CC[C@H](COC)C1	81111802	571977933	/nfs/dbraw/zinc/97/79/33/571977933.db2.gz	KWTBZCZZVFTTJU-VHSXEESVSA-N	0	0	197.282	0.066	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC=C[C@]12OC	196426242	571977910	/nfs/dbraw/zinc/97/79/10/571977910.db2.gz	AOAIJSQSEYSGDW-APPZFPTMSA-N	0	0	165.192	0.591	10	30		ACEERN
C[C@H]1COC[C@H]1CC=O	196164581	571986436	/nfs/dbraw/zinc/98/64/36/571986436.db2.gz	GRJBHILFODNVHK-NKWVEPMBSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@](N)(C#N)Cc1cccnc1	41167664	571978773	/nfs/dbraw/zinc/97/87/73/571978773.db2.gz	BIRGHCZZFZWWHO-SECBINFHSA-N	0	0	161.208	0.865	10	30		ACEERN
C[C@H](S)C(=O)N(C)CC(C)(C)O	235545745	571978340	/nfs/dbraw/zinc/97/83/40/571978340.db2.gz	PUXVOFAVGVNMKU-LURJTMIESA-N	0	0	191.296	0.534	10	30		ACEERN
CC(C)C1=CC(=O)[C@](C)(O)[C@H](O)C1	13334144	571978438	/nfs/dbraw/zinc/97/84/38/571978438.db2.gz	NKLGQYGFHSRLPK-ZJUUUORDSA-N	0	0	184.235	0.654	10	30		ACEERN
C=C(C)C[N@H+](CC)C[C@H](N)C(=O)[O-]	81121793	571978456	/nfs/dbraw/zinc/97/84/56/571978456.db2.gz	BOHFMDVAEBOJIA-QMMMGPOBSA-N	0	0	186.255	0.296	10	30		ACEERN
C#CC[C@H](NN)c1ccc(OC)nn1	234864669	571978512	/nfs/dbraw/zinc/97/85/12/571978512.db2.gz	URJAXPQUAVDPFO-ZETCQYMHSA-N	0	0	192.222	0.013	10	30		ACEERN
CC1(C)OC[C@H](C[C@@H](N)C#N)O1	196428612	571978568	/nfs/dbraw/zinc/97/85/68/571978568.db2.gz	JCYVAYKWXYUKMO-RQJHMYQMSA-N	0	0	170.212	0.379	10	30		ACEERN
C=C(C[N+](=O)[O-])[C@H](O)CC	217621669	571978676	/nfs/dbraw/zinc/97/86/76/571978676.db2.gz	ICMNYEPVYFCOGI-ZCFIWIBFSA-N	0	0	145.158	0.590	10	30		ACEERN
O=C1C=CC=C(O)C1=O	13511089	571983910	/nfs/dbraw/zinc/98/39/10/571983910.db2.gz	AIZOAQVBFYMLKA-UHFFFAOYSA-N	0	0	124.095	0.136	10	30		ACEERN
COC[C@H]1CCN(C[C@@](C)(N)C#N)C1	81111739	571978706	/nfs/dbraw/zinc/97/87/06/571978706.db2.gz	GIEFFTBVGAXBIG-UWVGGRQHSA-N	0	0	197.282	0.196	10	30		ACEERN
C=C(C)[C@@H](O)COCCOC	234857559	571978991	/nfs/dbraw/zinc/97/89/91/571978991.db2.gz	VHDQPQMUXFPLGU-QMMMGPOBSA-N	0	0	160.213	0.586	10	30		ACEERN
C=C(C)C[C@@H](O)COCCOC	234858348	571978740	/nfs/dbraw/zinc/97/87/40/571978740.db2.gz	WWTKNBWRVPUIME-SECBINFHSA-N	0	0	174.240	0.977	10	30		ACEERN
C=C[C@@]1(O)CC(N(C)C)=CC1=O	13354620	571978784	/nfs/dbraw/zinc/97/87/84/571978784.db2.gz	KQIZPZJKGDYRJW-SECBINFHSA-N	0	0	167.208	0.322	10	30		ACEERN
C#CCN(CC#N)C(=O)NC1CCC1	300831109	571978841	/nfs/dbraw/zinc/97/88/41/571978841.db2.gz	HQGIRCIKRYNJAO-UHFFFAOYSA-N	0	0	191.234	0.707	10	30		ACEERN
C=CC[C@@H](O)COCCOC	234859178	571978848	/nfs/dbraw/zinc/97/88/48/571978848.db2.gz	OVWSAHRHWQDDSP-MRVPVSSYSA-N	0	0	160.213	0.586	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)[C@H](C)S	235542797	571978851	/nfs/dbraw/zinc/97/88/51/571978851.db2.gz	BVDQKVYYPUINCO-BQBZGAKWSA-N	0	0	191.296	0.534	10	30		ACEERN
CC(C)OCCNC(=O)[C@@H](C)S	232664283	571978879	/nfs/dbraw/zinc/97/88/79/571978879.db2.gz	RSLJKNGFNXUGIB-SSDOTTSWSA-N	0	0	191.296	0.846	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N(C)CCCO	300834582	571978954	/nfs/dbraw/zinc/97/89/54/571978954.db2.gz	PJQDCTVXIRUEBB-VIFPVBQESA-N	0	0	198.266	0.623	10	30		ACEERN
CC1(C)OC[C@@H](C[C@H](N)C#N)O1	196428601	571978957	/nfs/dbraw/zinc/97/89/57/571978957.db2.gz	JCYVAYKWXYUKMO-NKWVEPMBSA-N	0	0	170.212	0.379	10	30		ACEERN
CC[C@@H]1C[C@@]1(N)C#N	13351943	571979047	/nfs/dbraw/zinc/97/90/47/571979047.db2.gz	RVMUCUDUXLNVFD-PHDIDXHHSA-N	0	0	110.160	0.637	10	30		ACEERN
C=C1C[C@H]2C(=O)NC=C[C@]12OC	196426212	571979107	/nfs/dbraw/zinc/97/91/07/571979107.db2.gz	AOAIJSQSEYSGDW-CBAPKCEASA-N	0	0	165.192	0.591	10	30		ACEERN
CO[C@H]1CCCC[C@@]1(C#N)NCCO	234865082	571979163	/nfs/dbraw/zinc/97/91/63/571979163.db2.gz	SLLUGOSONFESDG-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
C[C@]1(O)C=CC(=O)C(=O)C1	13334766	571979272	/nfs/dbraw/zinc/97/92/72/571979272.db2.gz	QEWJZIHISLEMGC-ZETCQYMHSA-N	0	0	140.138	0.318	10	30		ACEERN
CC1=CC[C@H]([C@](C)(O)CO)CC1=O	13334177	571979276	/nfs/dbraw/zinc/97/92/76/571979276.db2.gz	AOKPDATZUBLDMG-WCBMZHEXSA-N	0	0	184.235	0.655	10	30	endogenous,in-man	ACEERN
C#CCN(CC#N)C(=O)NCCC	300836141	571979298	/nfs/dbraw/zinc/97/92/98/571979298.db2.gz	IOZVHFTXESVJDN-UHFFFAOYSA-N	0	0	179.223	0.565	10	30		ACEERN
C[C@H](O)[C@@H](C)SCC[C@@H](N)C#N	235543291	571979334	/nfs/dbraw/zinc/97/93/34/571979334.db2.gz	YDSIGTPJCIGOHS-XLPZGREQSA-N	0	0	188.296	0.730	10	30		ACEERN
CC#CC[C@@H](O)COCCOC	234858199	571979532	/nfs/dbraw/zinc/97/95/32/571979532.db2.gz	MFIJYSXFNFHDKM-SECBINFHSA-N	0	0	172.224	0.424	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)[C@H](C)S	232681297	571979608	/nfs/dbraw/zinc/97/96/08/571979608.db2.gz	SJSOACRNNBIANK-NKWVEPMBSA-N	0	0	191.296	0.438	10	30		ACEERN
CC(C)[C@@H]1CC(=O)C(CO)=C[C@H]1O	13334165	571979666	/nfs/dbraw/zinc/97/96/66/571979666.db2.gz	HSDNJQOYFVNIMS-WCBMZHEXSA-N	0	0	184.235	0.511	10	30		ACEERN
CC(C)C1=C[C@@H](O)[C@](C)(O)CC1=O	13334134	571979731	/nfs/dbraw/zinc/97/97/31/571979731.db2.gz	CCPNLZBISLASNP-NXEZZACHSA-N	0	0	184.235	0.654	10	30		ACEERN
CC[C@H]1C[C@@]1(N)C#N	13351947	571979741	/nfs/dbraw/zinc/97/97/41/571979741.db2.gz	RVMUCUDUXLNVFD-NTSWFWBYSA-N	0	0	110.160	0.637	10	30		ACEERN
CC1=CC[C@@H]([C@](C)(O)CO)CC1=O	13334178	571980012	/nfs/dbraw/zinc/98/00/12/571980012.db2.gz	AOKPDATZUBLDMG-PSASIEDQSA-N	0	0	184.235	0.655	10	30	endogenous,in-man	ACEERN
CC#CCC[C@@H](O)COCCOC	234859253	571980050	/nfs/dbraw/zinc/98/00/50/571980050.db2.gz	HWSHJXQMKOZAFE-SNVBAGLBSA-N	0	0	186.251	0.814	10	30		ACEERN
C[C@@]1(O)C=CC(=O)C(=O)C1	13334767	571980091	/nfs/dbraw/zinc/98/00/91/571980091.db2.gz	QEWJZIHISLEMGC-SSDOTTSWSA-N	0	0	140.138	0.318	10	30		ACEERN
CC[C@H]1C[C@]1(N)C#N	13351940	571980148	/nfs/dbraw/zinc/98/01/48/571980148.db2.gz	RVMUCUDUXLNVFD-WDSKDSINSA-N	0	0	110.160	0.637	10	30		ACEERN
C[C@H](CC#N)N(C)C	13347116	571980195	/nfs/dbraw/zinc/98/01/95/571980195.db2.gz	KYFVQZPZAYPBHY-ZCFIWIBFSA-N	0	0	112.176	0.850	10	30		ACEERN
C#CCC[C@@H](O)COCCOC	234859217	571980216	/nfs/dbraw/zinc/98/02/16/571980216.db2.gz	MDNPGMSYRMCUGO-SECBINFHSA-N	0	0	172.224	0.424	10	30		ACEERN
CC[C@@H]1C[C@]1(N)C#N	13351936	571980222	/nfs/dbraw/zinc/98/02/22/571980222.db2.gz	RVMUCUDUXLNVFD-RITPCOANSA-N	0	0	110.160	0.637	10	30		ACEERN
CC1=C[C@@H](O)[C@H](C(C)(C)O)CC1=O	13334159	571980240	/nfs/dbraw/zinc/98/02/40/571980240.db2.gz	CTYQZNRISQHJGF-VXNVDRBHSA-N	0	0	184.235	0.654	10	30		ACEERN
CC(C)C1=CC(=O)[C@@](C)(O)[C@H](O)C1	13334142	571980278	/nfs/dbraw/zinc/98/02/78/571980278.db2.gz	NKLGQYGFHSRLPK-NXEZZACHSA-N	0	0	184.235	0.654	10	30		ACEERN
CC1=CC[C@@H]([C@@](C)(O)CO)CC1=O	13334180	571980286	/nfs/dbraw/zinc/98/02/86/571980286.db2.gz	AOKPDATZUBLDMG-SCZZXKLOSA-N	0	0	184.235	0.655	10	30	endogenous,in-man	ACEERN
CC(C)C1=C[C@H](O)[C@@](C)(O)CC1=O	13334130	571980352	/nfs/dbraw/zinc/98/03/52/571980352.db2.gz	CCPNLZBISLASNP-UWVGGRQHSA-N	0	0	184.235	0.654	10	30		ACEERN
CC(=O)/C=C/[C@@H](O)C(C)(C)O	206743814	571980383	/nfs/dbraw/zinc/98/03/83/571980383.db2.gz	CCWLSHUGNKNHFP-SMMXGFFBSA-N	0	0	158.197	0.263	10	30		ACEERN
C#CC[C@@H](O)COCCOC	234858158	571980391	/nfs/dbraw/zinc/98/03/91/571980391.db2.gz	JHCFIKRHPOBIOX-MRVPVSSYSA-N	0	0	158.197	0.034	10	30		ACEERN
C#CCCC(=O)NC(C)(C)[C@H](C)O	235547678	571980409	/nfs/dbraw/zinc/98/04/09/571980409.db2.gz	YDBKFYBKLQFDKJ-QMMMGPOBSA-N	0	0	183.251	0.675	10	30		ACEERN
COc1cccc(/C=N\CCO)c1O	169536667	571980432	/nfs/dbraw/zinc/98/04/32/571980432.db2.gz	YNXMESIFWXBZCX-XFFZJAGNSA-N	0	0	195.218	0.812	10	30		ACEERN
CC(C)[C@@H]1CC(=O)C(CO)=C[C@@H]1O	13334163	571980475	/nfs/dbraw/zinc/98/04/75/571980475.db2.gz	HSDNJQOYFVNIMS-WPRPVWTQSA-N	0	0	184.235	0.511	10	30		ACEERN
C[C@](O)(CC#N)CCO	13335186	571980600	/nfs/dbraw/zinc/98/06/00/571980600.db2.gz	RLUNXOOTUPCUEU-LURJTMIESA-N	0	0	129.159	0.033	10	30		ACEERN
C[C@@](O)(CC#N)CCO	13335188	571980605	/nfs/dbraw/zinc/98/06/05/571980605.db2.gz	RLUNXOOTUPCUEU-ZCFIWIBFSA-N	0	0	129.159	0.033	10	30		ACEERN
CC(C)[C@H]1CC(=O)C(CO)=C[C@@H]1O	13334164	571980658	/nfs/dbraw/zinc/98/06/58/571980658.db2.gz	HSDNJQOYFVNIMS-SCZZXKLOSA-N	0	0	184.235	0.511	10	30		ACEERN
C[C@H](S)C(=O)N(CCO)C1CC1	235547642	571982467	/nfs/dbraw/zinc/98/24/67/571982467.db2.gz	AISUJNHTBINWSV-LURJTMIESA-N	0	0	189.280	0.288	10	30		ACEERN
CC[C@H](C#N)n1cnc(CO)c1	233998456	571981319	/nfs/dbraw/zinc/98/13/19/571981319.db2.gz	WFPHDPAUYYGWQD-MRVPVSSYSA-N	0	0	165.196	0.850	10	30		ACEERN
C=CCN(CCO)C(=O)[C@H](C)S	235547710	571981371	/nfs/dbraw/zinc/98/13/71/571981371.db2.gz	PBPGFRUDLPRGQY-ZETCQYMHSA-N	0	0	189.280	0.312	10	30		ACEERN
C=C(C)[C@@H](NN)c1ccc(OC)nn1	234881894	571981552	/nfs/dbraw/zinc/98/15/52/571981552.db2.gz	NHXKDXFDACHIOT-SECBINFHSA-N	0	0	194.238	0.566	10	30		ACEERN
C=C(C)[C@H](NN)c1ccc(OC)nn1	234876708	571981578	/nfs/dbraw/zinc/98/15/78/571981578.db2.gz	NHXKDXFDACHIOT-VIFPVBQESA-N	0	0	194.238	0.566	10	30		ACEERN
C[C@H](S)C(=O)N(C)C[C@@H](C)C#N	235546133	571981607	/nfs/dbraw/zinc/98/16/07/571981607.db2.gz	RAMFAINSKCIOCX-BQBZGAKWSA-N	0	0	186.280	0.923	10	30		ACEERN
C#CCC[C@H](O)c1ccc(OC)nn1	234880144	571981890	/nfs/dbraw/zinc/98/18/90/571981890.db2.gz	SMZZFPPGFZEUIF-VIFPVBQESA-N	0	0	192.218	0.932	10	30		ACEERN
CCCN[C@H](C#N)c1c[nH]cn1	219429230	571981947	/nfs/dbraw/zinc/98/19/47/571981947.db2.gz	XIFRCDSAVCRSQY-SSDOTTSWSA-N	0	0	164.212	0.974	10	30		ACEERN
C[C@H](O)[C@@H](C)SC[C@@](C)(N)C#N	235547605	571982169	/nfs/dbraw/zinc/98/21/69/571982169.db2.gz	JVQMEFWVHFSCNK-RNJXMRFFSA-N	0	0	188.296	0.730	10	30		ACEERN
C=C[C@H](NN)c1ccc(OC)nn1	234877263	571982194	/nfs/dbraw/zinc/98/21/94/571982194.db2.gz	QQBIIXGQAGCUGI-LURJTMIESA-N	0	0	180.211	0.176	10	30		ACEERN
C#CC[C@@H]1C=C[C@H](O)C1	196432676	571982488	/nfs/dbraw/zinc/98/24/88/571982488.db2.gz	CJZLGECAXUVOLW-SFYZADRCSA-N	0	0	122.167	0.947	10	30		ACEERN
CC1=CC(=O)C[C@@H](CO)O1	13461938	571982854	/nfs/dbraw/zinc/98/28/54/571982854.db2.gz	ULVSURGNEAHOBK-ZETCQYMHSA-N	0	0	142.154	0.241	10	30	endogenous,in-man	ACEERN
C#C[C@@H](O)C(C)(C)CCCO	196434218	571982913	/nfs/dbraw/zinc/98/29/13/571982913.db2.gz	NSEUZBPHJGFKHN-MRVPVSSYSA-N	0	0	156.225	0.779	10	30		ACEERN
C=CCN(C)c1nc(C)cc(CO)n1	300843309	571982925	/nfs/dbraw/zinc/98/29/25/571982925.db2.gz	GZQXHPPWUMDJNO-UHFFFAOYSA-N	0	0	193.250	0.900	10	30		ACEERN
CCCN[C@@H](C#N)c1c[nH]cn1	219429151	571982926	/nfs/dbraw/zinc/98/29/26/571982926.db2.gz	XIFRCDSAVCRSQY-ZETCQYMHSA-N	0	0	164.212	0.974	10	30		ACEERN
C[C@H](S)C(=O)NC(C)(C)CCO	235552343	571982930	/nfs/dbraw/zinc/98/29/30/571982930.db2.gz	LDPIKOJTHMNWFW-LURJTMIESA-N	0	0	191.296	0.582	10	30		ACEERN
C#CC[C@@H]1C=C[C@@H](O)C1	196432658	571982941	/nfs/dbraw/zinc/98/29/41/571982941.db2.gz	CJZLGECAXUVOLW-HTQZYQBOSA-N	0	0	122.167	0.947	10	30		ACEERN
C#CC[C@H]1C=C[C@H](O)C1	196432668	571983308	/nfs/dbraw/zinc/98/33/08/571983308.db2.gz	CJZLGECAXUVOLW-YUMQZZPRSA-N	0	0	122.167	0.947	10	30		ACEERN
C#C[C@@H](O)C(C)(C)CCO	196434240	571983312	/nfs/dbraw/zinc/98/33/12/571983312.db2.gz	SKWKWPIOIBIKPF-SSDOTTSWSA-N	0	0	142.198	0.389	10	30		ACEERN
CN(CCCO)c1nccc(C#N)n1	300842648	571983460	/nfs/dbraw/zinc/98/34/60/571983460.db2.gz	RAJYEUAJMZYJOE-UHFFFAOYSA-N	0	0	192.222	0.167	10	30		ACEERN
C#C[C@H](O)C(C)(C)CCO	196434248	571983520	/nfs/dbraw/zinc/98/35/20/571983520.db2.gz	SKWKWPIOIBIKPF-ZETCQYMHSA-N	0	0	142.198	0.389	10	30		ACEERN
CC1=CC(=O)[C@](C)(O)[C@@H](O)C1	13484940	571983684	/nfs/dbraw/zinc/98/36/84/571983684.db2.gz	JPANATRWCFTRDD-YUMQZZPRSA-N	0	0	156.181	0.017	10	30		ACEERN
C=CCNC(=S)C(N)=S	196160425	571983697	/nfs/dbraw/zinc/98/36/97/571983697.db2.gz	BHNDPBAIDWOHIX-UHFFFAOYSA-N	0	0	160.267	0.376	10	30		ACEERN
CN[C@@](C)(C#N)CN1CC[C@@H](OC)C1	234480342	571983823	/nfs/dbraw/zinc/98/38/23/571983823.db2.gz	ZVYYXRAYFDJPCL-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C#CC[C@H]1C=C[C@@H](O)C1	196432646	571983968	/nfs/dbraw/zinc/98/39/68/571983968.db2.gz	CJZLGECAXUVOLW-JGVFFNPUSA-N	0	0	122.167	0.947	10	30		ACEERN
CNc1ccc(C(=O)NO)cc1	13511442	571984023	/nfs/dbraw/zinc/98/40/23/571984023.db2.gz	AJLGDOFQCAKQQI-UHFFFAOYSA-N	0	0	166.180	0.847	10	30		ACEERN
c1nncn1N=C1CCCOC1	388405436	571984041	/nfs/dbraw/zinc/98/40/41/571984041.db2.gz	SDOGRFWHNCGLOT-UHFFFAOYSA-N	0	0	166.184	0.293	10	30		ACEERN
CC[C@@H](NCC(C)(C)C#N)C(N)=O	405142397	571984205	/nfs/dbraw/zinc/98/42/05/571984205.db2.gz	TXYPTCPSNKXDKT-SSDOTTSWSA-N	0	0	183.255	0.390	10	30		ACEERN
C[C@H](S)C(=O)NCC(C)(C)CO	235553270	571984369	/nfs/dbraw/zinc/98/43/69/571984369.db2.gz	LTTZUYMAXPXUHW-LURJTMIESA-N	0	0	191.296	0.439	10	30		ACEERN
C#C[C@@H](O)C(C)(C)C[C@@H](C)O	196434319	571984391	/nfs/dbraw/zinc/98/43/91/571984391.db2.gz	XOGRTZBJLFHLGS-HTQZYQBOSA-N	0	0	156.225	0.778	10	30		ACEERN
C#C[C@H](O)C(C)(C)C[C@@H](C)O	196434338	571984404	/nfs/dbraw/zinc/98/44/04/571984404.db2.gz	XOGRTZBJLFHLGS-SFYZADRCSA-N	0	0	156.225	0.778	10	30		ACEERN
C#C[C@H](O)C(C)(C)C[C@H](C)O	196434329	571984418	/nfs/dbraw/zinc/98/44/18/571984418.db2.gz	XOGRTZBJLFHLGS-YUMQZZPRSA-N	0	0	156.225	0.778	10	30		ACEERN
C[C@H](S)C(=O)NCC1(CO)CC1	235553594	571984454	/nfs/dbraw/zinc/98/44/54/571984454.db2.gz	SORZAPXBDSJNMQ-LURJTMIESA-N	0	0	189.280	0.193	10	30		ACEERN
C#C[C@@](O)(CC(=C)C)[C@@H](C)O	18675970	571984467	/nfs/dbraw/zinc/98/44/67/571984467.db2.gz	YWYOMUJQHKYIPO-RKDXNWHRSA-N	0	0	154.209	0.698	10	30		ACEERN
C#C[C@](O)(CC(=C)C)[C@H](C)O	18675968	571984736	/nfs/dbraw/zinc/98/47/36/571984736.db2.gz	YWYOMUJQHKYIPO-IUCAKERBSA-N	0	0	154.209	0.698	10	30		ACEERN
C[C@H](S)C(=O)NCCCCO	235554454	571985095	/nfs/dbraw/zinc/98/50/95/571985095.db2.gz	AEJSQUFNTOZZNC-LURJTMIESA-N	0	0	177.269	0.193	10	30		ACEERN
CC1(C)C(C)(C)C1(C(N)=O)[N+](=O)[O-]	169556794	571985179	/nfs/dbraw/zinc/98/51/79/571985179.db2.gz	JXUGLCKBWCIELF-UHFFFAOYSA-N	0	0	186.211	0.553	10	30		ACEERN
CC(C)[C@H]1CS(=O)(=O)O1	39102997	571985196	/nfs/dbraw/zinc/98/51/96/571985196.db2.gz	HXCJOUQMONZLDD-RXMQYKEDSA-N	0	0	150.199	0.371	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H](C)[C@H](C)CO	300209478	571985214	/nfs/dbraw/zinc/98/52/14/571985214.db2.gz	GVGAUYPFPWNVDD-VQVTYTSYSA-N	0	0	191.296	0.438	10	30		ACEERN
CO[C@H]1CCCC[C@@]1(C#N)OCCO	234882739	571985225	/nfs/dbraw/zinc/98/52/25/571985225.db2.gz	WDSXTQCVXAATKR-UWVGGRQHSA-N	0	0	199.250	0.847	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(C)CCCO	300849606	571985306	/nfs/dbraw/zinc/98/53/06/571985306.db2.gz	SJWGUVZABYDTLS-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
CC1=CC(=O)[C@@](C)(O)[C@@H](O)C1	13484939	571985450	/nfs/dbraw/zinc/98/54/50/571985450.db2.gz	JPANATRWCFTRDD-JGVFFNPUSA-N	0	0	156.181	0.017	10	30		ACEERN
C[C@H](S)C(=O)N[C@H](C)[C@H](C)CO	300209477	571985456	/nfs/dbraw/zinc/98/54/56/571985456.db2.gz	GVGAUYPFPWNVDD-QYNIQEEDSA-N	0	0	191.296	0.438	10	30		ACEERN
N#CC1(CN2CC(O)(C3CC3)C2)CC1	336547388	571985571	/nfs/dbraw/zinc/98/55/71/571985571.db2.gz	WLQZAMUPYUJLFQ-UHFFFAOYSA-N	0	0	192.262	0.747	10	30		ACEERN
C#CCC[C@@H](O)c1ccc(OC)nn1	234884387	571985613	/nfs/dbraw/zinc/98/56/13/571985613.db2.gz	SMZZFPPGFZEUIF-SECBINFHSA-N	0	0	192.218	0.932	10	30		ACEERN
CC(C)[C@@H]1CS(=O)(=O)O1	39102996	571985875	/nfs/dbraw/zinc/98/58/75/571985875.db2.gz	HXCJOUQMONZLDD-YFKPBYRVSA-N	0	0	150.199	0.371	10	30		ACEERN
C=CCN(CCO)c1cc(C)cnn1	235807886	571985896	/nfs/dbraw/zinc/98/58/96/571985896.db2.gz	FYIDWCNLPDVJDJ-UHFFFAOYSA-N	0	0	193.250	0.770	10	30		ACEERN
COC1=C[C@](C)(O)C=CC1=O	196172535	571986405	/nfs/dbraw/zinc/98/64/05/571986405.db2.gz	LUFOVIFDXREKGZ-MRVPVSSYSA-N	0	0	154.165	0.407	10	30		ACEERN
NN=Cc1c(F)ccc(O)c1F	388405395	571985980	/nfs/dbraw/zinc/98/59/80/571985980.db2.gz	SABDEHMDCNWYPQ-UHFFFAOYSA-N	0	0	172.134	0.963	10	30		ACEERN
C=C(C)[C@H](O)CCO	196162843	571986026	/nfs/dbraw/zinc/98/60/26/571986026.db2.gz	BZQZWOYZOVQJLT-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
C/C=C\C(=O)SCCNC(C)=O	13522452	571985967	/nfs/dbraw/zinc/98/59/67/571985967.db2.gz	NPCILKSVBCGAGM-ARJAWSKDSA-N	0	0	187.264	0.958	10	30		ACEERN
CC#C[C@@H](O)C[C@H](C)CCO	196165310	571986124	/nfs/dbraw/zinc/98/61/24/571986124.db2.gz	NBPDNLBUWIINGK-RKDXNWHRSA-N	0	0	156.225	0.779	10	30		ACEERN
O=C1C=C[C@@H](O)C(Cl)=C1	13547786	571986210	/nfs/dbraw/zinc/98/62/10/571986210.db2.gz	FLYSBMCWGPIOGR-ZCFIWIBFSA-N	0	0	144.557	0.609	10	30		ACEERN
C=C1OCC1=O	196169742	571986351	/nfs/dbraw/zinc/98/63/51/571986351.db2.gz	KPVUQTCGODHFLR-UHFFFAOYSA-N	0	0	84.074	0.099	10	30		ACEERN
CCO[C@H](C)CNC(=O)[C@H](C)S	300211538	571986629	/nfs/dbraw/zinc/98/66/29/571986629.db2.gz	QUAGQJYCEGNMQF-RQJHMYQMSA-N	0	0	191.296	0.846	10	30		ACEERN
N#C[C@H]1CN(C2CCCC2)C(=O)CO1	219443625	571986649	/nfs/dbraw/zinc/98/66/49/571986649.db2.gz	CTSBGQCOFRUBMY-VIFPVBQESA-N	0	0	194.234	0.680	10	30		ACEERN
O=C1C=C[C@H](O)C(Cl)=C1	13547788	571986738	/nfs/dbraw/zinc/98/67/38/571986738.db2.gz	FLYSBMCWGPIOGR-LURJTMIESA-N	0	0	144.557	0.609	10	30		ACEERN
C=C1C[C@@H]1C(=O)OC	139909784	571986883	/nfs/dbraw/zinc/98/68/83/571986883.db2.gz	OGTSTHJQGWYGIO-YFKPBYRVSA-N	0	0	112.128	0.736	10	30		ACEERN
C=C(C[N@@H+]1CC[C@H](CF)C1)C(=O)[O-]	711478758	571986886	/nfs/dbraw/zinc/98/68/86/571986886.db2.gz	UGBLKPZPBPCIBH-MRVPVSSYSA-N	0	0	187.214	0.919	10	30		ACEERN
CNC(=O)[C@H](C)CN(C)[C@H](C)C#N	300212073	571986922	/nfs/dbraw/zinc/98/69/22/571986922.db2.gz	NYLMHOBEHRUZCO-HTQZYQBOSA-N	0	0	183.255	0.212	10	30		ACEERN
C=CC[C@H](O)[C@@H](O)CC	206848937	571987511	/nfs/dbraw/zinc/98/75/11/571987511.db2.gz	GFZRLIFMQSTZOG-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CF)C1	711476259	571987092	/nfs/dbraw/zinc/98/70/92/571987092.db2.gz	NPMFTOXKECXCIW-YUMQZZPRSA-N	0	0	187.214	0.917	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)[C@H](C)S	300211516	571987147	/nfs/dbraw/zinc/98/71/47/571987147.db2.gz	QNXSYOIQGSVEJO-VQVTYTSYSA-N	0	0	191.296	0.580	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@H](C)C(=O)NC	300213352	571987265	/nfs/dbraw/zinc/98/72/65/571987265.db2.gz	RXARPKXCUMONKC-IUCAKERBSA-N	0	0	197.282	0.602	10	30		ACEERN
COC1=CC(=O)CC1=O	196172547	571987286	/nfs/dbraw/zinc/98/72/86/571987286.db2.gz	KGDPFEKKASOBDB-UHFFFAOYSA-N	0	0	126.111	0.059	10	30		ACEERN
C[C@@H](CCO)CNC(=O)[C@H](C)S	235556010	571987332	/nfs/dbraw/zinc/98/73/32/571987332.db2.gz	MUQIRYHRPXNMMG-BQBZGAKWSA-N	0	0	191.296	0.439	10	30		ACEERN
CC#C[C@H](O)C[C@@H](C)CCO	196165290	571987339	/nfs/dbraw/zinc/98/73/39/571987339.db2.gz	NBPDNLBUWIINGK-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
C#CCN(CC#N)C(=O)NC(C)C	300851651	571987367	/nfs/dbraw/zinc/98/73/67/571987367.db2.gz	LXIDIPKFTXMPDK-UHFFFAOYSA-N	0	0	179.223	0.563	10	30		ACEERN
CNC(C)=CC(=O)C(C)(C)O	206839037	571987371	/nfs/dbraw/zinc/98/73/71/571987371.db2.gz	DKMWBBUHGFVGLD-AATRIKPKSA-N	0	0	157.213	0.450	10	30		ACEERN
CCOc1cnc(C#N)c(C#N)n1	642771832	571987651	/nfs/dbraw/zinc/98/76/51/571987651.db2.gz	IMHNTGULOKGBGG-UHFFFAOYSA-N	0	0	174.163	0.619	10	30		ACEERN
COC1=CC(C)=CC(=O)C1=O	13547205	571987822	/nfs/dbraw/zinc/98/78/22/571987822.db2.gz	FMFPQTKEZCXVJB-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
C#C[C@H](N[C@H](C)/C(N)=N/O)C(C)C	300853541	571988235	/nfs/dbraw/zinc/98/82/35/571988235.db2.gz	FONYWFBZQMHGOF-SFYZADRCSA-N	0	0	183.255	0.369	10	30		ACEERN
C=C(C[N@@H+]1CC[C@@H](CF)C1)C(=O)[O-]	711478762	571987898	/nfs/dbraw/zinc/98/78/98/571987898.db2.gz	UGBLKPZPBPCIBH-QMMMGPOBSA-N	0	0	187.214	0.919	10	30		ACEERN
C#C[C@@H](O)CCCC[C@@H](O)C#C	59821589	571987944	/nfs/dbraw/zinc/98/79/44/571987944.db2.gz	DKMHWSZORFJMGI-AOOOYVTPSA-N	0	0	166.220	0.535	10	30		ACEERN
COC1=C[C@@](C)(O)C=CC1=O	196172529	571988269	/nfs/dbraw/zinc/98/82/69/571988269.db2.gz	LUFOVIFDXREKGZ-QMMMGPOBSA-N	0	0	154.165	0.407	10	30		ACEERN
C#C[C@@H](N[C@H](C)/C(N)=N/O)C(C)C	300853538	571988100	/nfs/dbraw/zinc/98/81/00/571988100.db2.gz	FONYWFBZQMHGOF-HTQZYQBOSA-N	0	0	183.255	0.369	10	30		ACEERN
C=C(C)[C@@H](O)CCO	196162849	571988179	/nfs/dbraw/zinc/98/81/79/571988179.db2.gz	BZQZWOYZOVQJLT-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
C[C@@H]1COC[C@H]1CC=O	196164578	571988231	/nfs/dbraw/zinc/98/82/31/571988231.db2.gz	GRJBHILFODNVHK-RNFRBKRXSA-N	0	0	128.171	0.858	10	30		ACEERN
CN1C(C#CC(C)(C)CO)N1C	196164444	571988282	/nfs/dbraw/zinc/98/82/82/571988282.db2.gz	WFJVYSSVLQMSBB-UHFFFAOYSA-N	0	0	168.240	0.127	10	30		ACEERN
C#C[C@@H](N[C@@H](C)/C(N)=N/O)C(C)C	300853540	571988247	/nfs/dbraw/zinc/98/82/47/571988247.db2.gz	FONYWFBZQMHGOF-JGVFFNPUSA-N	0	0	183.255	0.369	10	30		ACEERN
CC1=CC=CC(=O)C1=O	13542419	571988300	/nfs/dbraw/zinc/98/83/00/571988300.db2.gz	AYRBZWUAQNKWFA-UHFFFAOYSA-N	0	0	122.123	0.641	10	30		ACEERN
C[C@@H](O)C#CC1O[C@H](C)[C@@H](C)O1	221296573	571988347	/nfs/dbraw/zinc/98/83/47/571988347.db2.gz	BODMISXFIMAGHK-BWZBUEFSSA-N	0	0	170.208	0.521	10	30		ACEERN
CCO[C@H](C)CNC(=O)CCS	300212229	571988383	/nfs/dbraw/zinc/98/83/83/571988383.db2.gz	VIHRACSHMSYVGW-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)C[C@H](O)CCO	217979917	571988394	/nfs/dbraw/zinc/98/83/94/571988394.db2.gz	XKGXJBQWSMTRGC-HLTSFMKQSA-N	0	0	174.240	0.303	10	30		ACEERN
C=C[C@H](C)[C@@H](O)C[C@H](O)CCO	217979842	571988406	/nfs/dbraw/zinc/98/84/06/571988406.db2.gz	XKGXJBQWSMTRGC-YIZRAAEISA-N	0	0	174.240	0.303	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CF)C1	711476249	571988460	/nfs/dbraw/zinc/98/84/60/571988460.db2.gz	NPMFTOXKECXCIW-JGVFFNPUSA-N	0	0	187.214	0.917	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CF)C1	711476256	571988467	/nfs/dbraw/zinc/98/84/67/571988467.db2.gz	NPMFTOXKECXCIW-SFYZADRCSA-N	0	0	187.214	0.917	10	30		ACEERN
C=C[C@@]1(O)CCCC[C@@H]1O	77912182	571988651	/nfs/dbraw/zinc/98/86/51/571988651.db2.gz	KISOOWMWOZIFDK-JGVFFNPUSA-N	0	0	142.198	0.838	10	30		ACEERN
COC1=CC2=NC=CC(=O)[C@@H]2N=C1	206892613	571988703	/nfs/dbraw/zinc/98/87/03/571988703.db2.gz	OSRPZWCRKNZBQH-SECBINFHSA-N	0	0	176.175	0.507	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CF)C1	711476242	571988704	/nfs/dbraw/zinc/98/87/04/571988704.db2.gz	NPMFTOXKECXCIW-HTQZYQBOSA-N	0	0	187.214	0.917	10	30		ACEERN
C=C=CC(=O)[C@H](C)C(=O)OCC	196170964	571988723	/nfs/dbraw/zinc/98/87/23/571988723.db2.gz	JANPIJKCAWIZIT-ZETCQYMHSA-N	0	0	168.192	0.778	10	30		ACEERN
C#C[C@@H](O)CCCC[C@H](O)C#C	59821593	571988796	/nfs/dbraw/zinc/98/87/96/571988796.db2.gz	DKMHWSZORFJMGI-NXEZZACHSA-N	0	0	166.220	0.535	10	30		ACEERN
C=CCNc1n[nH+][n-]c2ncnc1-2	196176027	571988806	/nfs/dbraw/zinc/98/88/06/571988806.db2.gz	DWEANIGNAOUEBG-UHFFFAOYSA-N	0	0	176.183	0.346	10	30		ACEERN
N#CCN(CC#N)c1cccc(C#N)n1	81616280	571988810	/nfs/dbraw/zinc/98/88/10/571988810.db2.gz	RPRRIDAMKUVALZ-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
COc1cccc([C@H](O)CC=O)n1	234889746	571988825	/nfs/dbraw/zinc/98/88/25/571988825.db2.gz	XIBLACVUOKWFSJ-MRVPVSSYSA-N	0	0	181.191	0.713	10	30		ACEERN
CCO[C@H](C)CNC(=O)[C@@H](C)S	300211537	571988849	/nfs/dbraw/zinc/98/88/49/571988849.db2.gz	QUAGQJYCEGNMQF-RNFRBKRXSA-N	0	0	191.296	0.846	10	30		ACEERN
C=C[C@]1(O)CCCC[C@H]1O	77912186	571988972	/nfs/dbraw/zinc/98/89/72/571988972.db2.gz	KISOOWMWOZIFDK-SFYZADRCSA-N	0	0	142.198	0.838	10	30		ACEERN
COCCNC(=O)[C@H](S)C(C)C	300212710	571989084	/nfs/dbraw/zinc/98/90/84/571989084.db2.gz	XOMHRJAKLMNKEV-SSDOTTSWSA-N	0	0	191.296	0.703	10	30		ACEERN
Cn1cnc(C(N)=O)c1N=[N+]=[N-]	196177272	571989097	/nfs/dbraw/zinc/98/90/97/571989097.db2.gz	APKDMZOXQHAKOV-UHFFFAOYSA-N	0	0	166.144	0.461	10	30		ACEERN
O=C1C=CN2C(=O)CCC[C@H]12	139912417	571989354	/nfs/dbraw/zinc/98/93/54/571989354.db2.gz	VMLQXSHMURLXCH-ZCFIWIBFSA-N	0	0	151.165	0.464	10	30		ACEERN
COC1=CC2=NC=CC(=O)[C@H]2N=C1	206892653	571989451	/nfs/dbraw/zinc/98/94/51/571989451.db2.gz	OSRPZWCRKNZBQH-VIFPVBQESA-N	0	0	176.175	0.507	10	30		ACEERN
C[C@@H](CCCO)NC(=O)[C@H](C)S	235559272	571989459	/nfs/dbraw/zinc/98/94/59/571989459.db2.gz	ROKUJTLIUXPHNO-BQBZGAKWSA-N	0	0	191.296	0.582	10	30		ACEERN
C#CCN1CCO[C@@H](C)C1	41636321	571989515	/nfs/dbraw/zinc/98/95/15/571989515.db2.gz	CNAGYDPVJYFSBY-QMMMGPOBSA-N	0	0	139.198	0.340	10	30		ACEERN
CCOC(=O)C#CC(C)=O	139907303	571989524	/nfs/dbraw/zinc/98/95/24/571989524.db2.gz	NGLHQHAKQILQGD-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
CCOC1=CC(=O)CO[C@H]1C	139955019	571989548	/nfs/dbraw/zinc/98/95/48/571989548.db2.gz	XEQIWQHMFVNBRO-LURJTMIESA-N	0	0	156.181	0.895	10	30		ACEERN
N#CC1([C@@H]2COCC2=O)CCC1	687818493	571989562	/nfs/dbraw/zinc/98/95/62/571989562.db2.gz	IXRFHEPBHSBECA-SSDOTTSWSA-N	0	0	165.192	0.896	10	30		ACEERN
CCOC(=O)C#CC(=O)C1CC1	139908983	571989613	/nfs/dbraw/zinc/98/96/13/571989613.db2.gz	SYPBXEROLZGERL-UHFFFAOYSA-N	0	0	166.176	0.532	10	30		ACEERN
CC#CC(=O)N(C)OC	139923029	571989626	/nfs/dbraw/zinc/98/96/26/571989626.db2.gz	NVIUJXANIQHNOE-UHFFFAOYSA-N	0	0	127.143	0.030	10	30		ACEERN
O=C1C[C@H]2C=CC(=O)[C@@H]2O1	139943740	571989654	/nfs/dbraw/zinc/98/96/54/571989654.db2.gz	GRLKPRPXQRGUHZ-CLZZGJSISA-N	0	0	138.122	0.057	10	30		ACEERN
C[C@H](S)C(=O)NC[C@H](C)CCO	235556755	571989882	/nfs/dbraw/zinc/98/98/82/571989882.db2.gz	MUQIRYHRPXNMMG-RQJHMYQMSA-N	0	0	191.296	0.439	10	30		ACEERN
N#C[C@@H](C(=O)[O-])[C@@H]1C[NH+]2CCC1CC2	139931552	571989901	/nfs/dbraw/zinc/98/99/01/571989901.db2.gz	DCUYXKNSNMPQCA-RKDXNWHRSA-N	0	0	194.234	0.553	10	30		ACEERN
CCCC#Cc1c(OC)c(=O)c1=O	196170516	571989932	/nfs/dbraw/zinc/98/99/32/571989932.db2.gz	SMUFTDANMHHNEY-UHFFFAOYSA-N	0	0	178.187	0.443	10	30		ACEERN
COCCNC(C)=CC(C)=O	196170808	571989934	/nfs/dbraw/zinc/98/99/34/571989934.db2.gz	QWMKPLYMMPNRNB-SREVYHEPSA-N	0	0	157.213	0.715	10	30		ACEERN
O=C1C=CN2C(=O)CCC[C@@H]12	139912566	571989992	/nfs/dbraw/zinc/98/99/92/571989992.db2.gz	VMLQXSHMURLXCH-LURJTMIESA-N	0	0	151.165	0.464	10	30		ACEERN
C=C[C@]1(O)CCCC[C@@H]1O	77912179	571990001	/nfs/dbraw/zinc/99/00/01/571990001.db2.gz	KISOOWMWOZIFDK-YUMQZZPRSA-N	0	0	142.198	0.838	10	30		ACEERN
C[C@H](C#N)CN1CCC(=O)CC1	41579913	571990002	/nfs/dbraw/zinc/99/00/02/571990002.db2.gz	FQOVWQWDTLHSNH-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H](C)[C@@H](C)CO	235559556	571990159	/nfs/dbraw/zinc/99/01/59/571990159.db2.gz	GVGAUYPFPWNVDD-ACZMJKKPSA-N	0	0	191.296	0.438	10	30		ACEERN
C[C@@]12CCC(=O)N1C=CC2=O	139913029	571990384	/nfs/dbraw/zinc/99/03/84/571990384.db2.gz	SNRUNHWDZZHFNZ-QMMMGPOBSA-N	0	0	151.165	0.464	10	30		ACEERN
CC[C@H](C)C[S@@](=O)CC=O	234005361	571991194	/nfs/dbraw/zinc/99/11/94/571991194.db2.gz	OCPAFJAYDCIYJX-XVKPBYJWSA-N	0	0	162.254	0.980	10	30		ACEERN
CC1=C2C(=O)ON=C2C[C@@H](C)O1	39113271	571990478	/nfs/dbraw/zinc/99/04/78/571990478.db2.gz	ONFRBOHIJUDUAI-SCSAIBSYSA-N	0	0	167.164	0.982	10	30		ACEERN
COCC[C@@H](C)N[C@@H](C)C#N	81714315	571990580	/nfs/dbraw/zinc/99/05/80/571990580.db2.gz	SLSPNJYGSHIECU-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
C#CC[C@@]1(O)C=C(Cl)C(=O)C1	196175950	571990582	/nfs/dbraw/zinc/99/05/82/571990582.db2.gz	MUSXXXPMPZYSKI-MRVPVSSYSA-N	0	0	170.595	0.836	10	30		ACEERN
COCC[C@@H](C)N[C@H](C)C#N	81714326	571990651	/nfs/dbraw/zinc/99/06/51/571990651.db2.gz	SLSPNJYGSHIECU-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
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COCC[C@H](C)N[C@H](C)C#N	81714321	571990907	/nfs/dbraw/zinc/99/09/07/571990907.db2.gz	SLSPNJYGSHIECU-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
Cc1cnc(C)c(C#CCO)n1	196171046	571990832	/nfs/dbraw/zinc/99/08/32/571990832.db2.gz	DBQREMJFFCNWOB-UHFFFAOYSA-N	0	0	162.192	0.437	10	30		ACEERN
CC1=CC(=O)[C@H](O)C1	196171241	571990847	/nfs/dbraw/zinc/99/08/47/571990847.db2.gz	UGNQDEPVSMDDQI-ZCFIWIBFSA-N	0	0	112.128	0.266	10	30		ACEERN
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N#C[C@@H](C(=O)[O-])[C@H]1C[NH+]2CCC1CC2	139931680	571991022	/nfs/dbraw/zinc/99/10/22/571991022.db2.gz	DCUYXKNSNMPQCA-BDAKNGLRSA-N	0	0	194.234	0.553	10	30		ACEERN
N#C[C@H](C(=O)[O-])[C@@H]1C[NH+]2CCC1CC2	139931816	571991310	/nfs/dbraw/zinc/99/13/10/571991310.db2.gz	DCUYXKNSNMPQCA-DTWKUNHWSA-N	0	0	194.234	0.553	10	30		ACEERN
COCC[C@H](C)N1C[C@@H](C#N)CC1=O	81736064	571991366	/nfs/dbraw/zinc/99/13/66/571991366.db2.gz	ODGDCZIQRZLWQK-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@@H]1CC[C@](C=O)(OC)O1	77945956	571991382	/nfs/dbraw/zinc/99/13/82/571991382.db2.gz	CGQKBDIQJYZMQF-BQBZGAKWSA-N	0	0	160.169	0.311	10	30		ACEERN
O=C1C[C@@H]2C=CC(=O)[C@H]2O1	139943865	571991410	/nfs/dbraw/zinc/99/14/10/571991410.db2.gz	GRLKPRPXQRGUHZ-FFWSUHOLSA-N	0	0	138.122	0.057	10	30		ACEERN
CC1(C)CC=CC(=O)[C@H]1O	139955959	571991478	/nfs/dbraw/zinc/99/14/78/571991478.db2.gz	CWDGHUVMMZUWRN-SSDOTTSWSA-N	0	0	140.182	0.903	10	30		ACEERN
CC1=C2C(=O)ON=C2C[C@H](C)O1	39113272	571991541	/nfs/dbraw/zinc/99/15/41/571991541.db2.gz	ONFRBOHIJUDUAI-BYPYZUCNSA-N	0	0	167.164	0.982	10	30		ACEERN
N#CCCC[NH+]1CC(CC(=O)[O-])C1	81744255	571991545	/nfs/dbraw/zinc/99/15/45/571991545.db2.gz	ACHMTULIAVVKLB-UHFFFAOYSA-N	0	0	182.223	0.697	10	30		ACEERN
CC(C)N1CCCN=C1NC#N	39104119	571991553	/nfs/dbraw/zinc/99/15/53/571991553.db2.gz	IKLQQWYDTBWRHG-UHFFFAOYSA-N	0	0	166.228	0.527	10	30		ACEERN
CO[C@H]1CC[C@](C=O)(OC)O1	77945957	571991654	/nfs/dbraw/zinc/99/16/54/571991654.db2.gz	CGQKBDIQJYZMQF-RQJHMYQMSA-N	0	0	160.169	0.311	10	30		ACEERN
CCN(CC)C(=O)CSCC=O	300860299	571991732	/nfs/dbraw/zinc/99/17/32/571991732.db2.gz	PCMIDTNMTOYAJU-UHFFFAOYSA-N	0	0	189.280	0.787	10	30		ACEERN
COCC[C@H](C)N1C[C@H](C#N)CC1=O	81736061	571991740	/nfs/dbraw/zinc/99/17/40/571991740.db2.gz	ODGDCZIQRZLWQK-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
COCC[C@H](C)N[C@@H](C)C#N	81714309	571991769	/nfs/dbraw/zinc/99/17/69/571991769.db2.gz	SLSPNJYGSHIECU-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
C=C(CC)C(=O)CO	14490099	572003755	/nfs/dbraw/zinc/00/37/55/572003755.db2.gz	ZOQHFQAFWQNPGW-UHFFFAOYSA-N	0	0	114.144	0.514	10	30		ACEERN
CO[C@H]1CC[C@@](C=O)(OC)O1	77945955	571991974	/nfs/dbraw/zinc/99/19/74/571991974.db2.gz	CGQKBDIQJYZMQF-RNFRBKRXSA-N	0	0	160.169	0.311	10	30		ACEERN
C[C@@H]1OC[C@@H]2CC(=O)C=C12	196178157	571992100	/nfs/dbraw/zinc/99/21/00/571992100.db2.gz	RZOMRZHVDPENEP-WDSKDSINSA-N	0	0	138.166	0.921	10	30		ACEERN
COCC[C@@H](C)N1C[C@H](C#N)CC1=O	81736063	571992237	/nfs/dbraw/zinc/99/22/37/571992237.db2.gz	ODGDCZIQRZLWQK-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOC1=CC(=O)[C@@H](C)OC1	139962013	571992220	/nfs/dbraw/zinc/99/22/20/571992220.db2.gz	NNXMSLHHBFFSCI-ZCFIWIBFSA-N	0	0	156.181	0.895	10	30		ACEERN
C[C@H](CC#N)NCCN[C@H](C)CC#N	218075794	571992419	/nfs/dbraw/zinc/99/24/19/571992419.db2.gz	XPALIKSGWOWJJY-NXEZZACHSA-N	0	0	194.282	0.770	10	30		ACEERN
CN(CCCO)c1nccnc1C#N	300867396	571992481	/nfs/dbraw/zinc/99/24/81/571992481.db2.gz	WPFYJESLCHPQMZ-UHFFFAOYSA-N	0	0	192.222	0.167	10	30		ACEERN
CCOC(=O)N[C@H]1C=CC(=O)C1	140010874	571992519	/nfs/dbraw/zinc/99/25/19/571992519.db2.gz	CYSKUYNOHZLCPM-LURJTMIESA-N	0	0	169.180	0.630	10	30		ACEERN
C=CCC[NH+]1CC(CC(=O)[O-])C1	81744366	571992569	/nfs/dbraw/zinc/99/25/69/571992569.db2.gz	QWRXUSOWYXEIBD-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
CCN1C(=O)[C@@H](CC#N)NCC1(C)C	219487535	571992597	/nfs/dbraw/zinc/99/25/97/571992597.db2.gz	HAZISTUJYACHAI-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
O=C1C=C[C@H](O)O[C@]12CCCCO2	140080053	571992797	/nfs/dbraw/zinc/99/27/97/571992797.db2.gz	CJCYIDBHGRHXMF-RKDXNWHRSA-N	0	0	184.191	0.357	10	30		ACEERN
C[C@@H](CCO)CCC=O	140069369	571992751	/nfs/dbraw/zinc/99/27/51/571992751.db2.gz	UBEQHGSYADUQGL-SSDOTTSWSA-N	0	0	130.187	0.984	10	30		ACEERN
O=C1C=C[C@H](O)O[C@@]12CCCCO2	140080207	571992853	/nfs/dbraw/zinc/99/28/53/571992853.db2.gz	CJCYIDBHGRHXMF-BDAKNGLRSA-N	0	0	184.191	0.357	10	30		ACEERN
CC#C[C@]1(O)CCOC(=O)C1	140067278	571992863	/nfs/dbraw/zinc/99/28/63/571992863.db2.gz	WCJDOCNRZCTXQY-QMMMGPOBSA-N	0	0	154.165	0.078	10	30		ACEERN
COCC[C@@H](C)N1C[C@@H](C#N)CC1=O	81736066	571993058	/nfs/dbraw/zinc/99/30/58/571993058.db2.gz	ODGDCZIQRZLWQK-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@@H](C#N)[C@@H]1CCOC1	235564977	571993202	/nfs/dbraw/zinc/99/32/02/571993202.db2.gz	XHRCHSKXOMFOJS-QEYWKRMJSA-N	0	0	199.250	0.701	10	30		ACEERN
CCN1[C@@H](C)CN(C)C(=O)[C@@H]1CC#N	219491921	571993237	/nfs/dbraw/zinc/99/32/37/571993237.db2.gz	ZXLIRUQXOHZKQT-IUCAKERBSA-N	0	0	195.266	0.451	10	30		ACEERN
CC1=CC(=O)C2=S(O)[C@@H]1S2	140018340	571993378	/nfs/dbraw/zinc/99/33/78/571993378.db2.gz	CTXAUHABFQKZNN-ZTNVNUCQSA-N	0	0	174.246	0.663	10	30		ACEERN
C[C@H](CCC#N)ON	139986904	571993487	/nfs/dbraw/zinc/99/34/87/571993487.db2.gz	HKIASFCRMSOBHV-RXMQYKEDSA-N	0	0	114.148	0.569	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC[C@@H](CF)C1	711497839	571993495	/nfs/dbraw/zinc/99/34/95/571993495.db2.gz	ZXAZQGRSWURWCN-KXUCPTDWSA-N	0	0	199.273	0.907	10	30		ACEERN
C=C(C)C[NH+]1CC(CC(=O)[O-])C1	81744668	571993512	/nfs/dbraw/zinc/99/35/12/571993512.db2.gz	VCEXPGZAGUTUMR-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
C=CC[C@@]1(O)CCOC(=O)C1	140092694	571993544	/nfs/dbraw/zinc/99/35/44/571993544.db2.gz	SSNYZRYXYWTQTG-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
CCOC1=CC(=O)[C@H](C)OC1	139961873	571993580	/nfs/dbraw/zinc/99/35/80/571993580.db2.gz	NNXMSLHHBFFSCI-LURJTMIESA-N	0	0	156.181	0.895	10	30		ACEERN
C=C[C@H](C)[NH+]1CC(CC(=O)[O-])C1	81745021	571993600	/nfs/dbraw/zinc/99/36/00/571993600.db2.gz	DHMNRSCUGBIAGO-ZETCQYMHSA-N	0	0	169.224	0.967	10	30		ACEERN
CC(=O)[C@@H](CC=O)CCC(=O)CO	238192993	571993626	/nfs/dbraw/zinc/99/36/26/571993626.db2.gz	JSAHIYWZESQWRA-MRVPVSSYSA-N	0	0	186.207	0.122	10	30		ACEERN
CC1(C)C[NH2+]C(C)(C)/C(=N/O)N1	39113714	571993639	/nfs/dbraw/zinc/99/36/39/571993639.db2.gz	OGXQTRWXDKRYAX-UHFFFAOYSA-N	0	0	171.244	0.524	10	30		ACEERN
C=C(C)[C@]1(O)CCOC(=O)C1	140046931	571993682	/nfs/dbraw/zinc/99/36/82/571993682.db2.gz	RDZHQXYPLGDPIF-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
CCOC(=O)C(C(=O)CC#N)=C(C)N	100328827	571993686	/nfs/dbraw/zinc/99/36/86/571993686.db2.gz	SKGGQDHPBJVQKI-VURMDHGXSA-N	0	0	196.206	0.265	10	30		ACEERN
CC(C)N1C(=O)[C@@H](CC#N)NC[C@H]1C	219487113	571993703	/nfs/dbraw/zinc/99/37/03/571993703.db2.gz	ZCMNKVTUHBFPLS-RKDXNWHRSA-N	0	0	195.266	0.497	10	30		ACEERN
O=C1C=C[C@@H](O)O[C@]12CCCCO2	140080344	571993736	/nfs/dbraw/zinc/99/37/36/571993736.db2.gz	CJCYIDBHGRHXMF-DTWKUNHWSA-N	0	0	184.191	0.357	10	30		ACEERN
C#C[C@@H]([NH2+]CC(=C)C(=O)[O-])C(C)C	300864229	571994169	/nfs/dbraw/zinc/99/41/69/571994169.db2.gz	GVCLXOXRNGJCIN-SECBINFHSA-N	0	0	181.235	0.875	10	30		ACEERN
C#CCCC(=O)NOCC	233767366	571993823	/nfs/dbraw/zinc/99/38/23/571993823.db2.gz	ZGQQFSWLUKXNMB-UHFFFAOYSA-N	0	0	141.170	0.468	10	30		ACEERN
C=CCNCC(=O)c1cnnn1CC	300863472	571993848	/nfs/dbraw/zinc/99/38/48/571993848.db2.gz	MGWSPJISHMBLLM-UHFFFAOYSA-N	0	0	194.238	0.256	10	30		ACEERN
CCOC(=O)C(C(=O)CC#N)=C(C)N	100328825	571993867	/nfs/dbraw/zinc/99/38/67/571993867.db2.gz	SKGGQDHPBJVQKI-SOFGYWHQSA-N	0	0	196.206	0.265	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC[C@H](CF)C1	711497836	571993911	/nfs/dbraw/zinc/99/39/11/571993911.db2.gz	ZXAZQGRSWURWCN-BBBLOLIVSA-N	0	0	199.273	0.907	10	30		ACEERN
C#C[C@H]([NH2+]CC(=C)C(=O)[O-])C(C)C	300864232	571993964	/nfs/dbraw/zinc/99/39/64/571993964.db2.gz	GVCLXOXRNGJCIN-VIFPVBQESA-N	0	0	181.235	0.875	10	30		ACEERN
CC(C)N1[C@@H](CC#N)C(=O)NC[C@H]1C	219490429	571993993	/nfs/dbraw/zinc/99/39/93/571993993.db2.gz	KSCBMVSTOQWTJG-BDAKNGLRSA-N	0	0	195.266	0.497	10	30		ACEERN
C[C@@H](CCC#N)ON	139986764	571994002	/nfs/dbraw/zinc/99/40/02/571994002.db2.gz	HKIASFCRMSOBHV-YFKPBYRVSA-N	0	0	114.148	0.569	10	30		ACEERN
C=CC[NH2+]CCNC(=S)[S-]	140057589	571994036	/nfs/dbraw/zinc/99/40/36/571994036.db2.gz	MWYIMWRLWQYBPX-UHFFFAOYSA-N	0	0	176.310	0.566	10	30		ACEERN
C[C@H](S)C(=O)OC[C@H]1CCOC1	235565562	571994381	/nfs/dbraw/zinc/99/43/81/571994381.db2.gz	VUZDLPAPFXMHRH-BQBZGAKWSA-N	0	0	190.264	0.884	10	30		ACEERN
Cc1noc(C)c1C/C(N)=N\O	39113338	571994720	/nfs/dbraw/zinc/99/47/20/571994720.db2.gz	HXZPVJMREFNNFS-UHFFFAOYSA-N	0	0	169.184	0.580	10	30		ACEERN
CC(=O)O[C@H](C)CC#N	14444637	572003533	/nfs/dbraw/zinc/00/35/33/572003533.db2.gz	AJKBXPHAHZIXMA-RXMQYKEDSA-N	0	0	127.143	0.852	10	30		ACEERN
CC[C@H](C#N)N[C@@H](CO)CCOC	300869187	571995066	/nfs/dbraw/zinc/99/50/66/571995066.db2.gz	MZYGROOUFCEJPZ-RKDXNWHRSA-N	0	0	186.255	0.276	10	30		ACEERN
CCN[C@@H](C#N)CN1CC[C@H](CF)C1	711508325	571995143	/nfs/dbraw/zinc/99/51/43/571995143.db2.gz	MFYXHCXTJVRVKX-ZJUUUORDSA-N	0	0	199.273	0.779	10	30		ACEERN
C=C[C@@H](C)[NH+]1CC(CC(=O)[O-])C1	81745025	571995177	/nfs/dbraw/zinc/99/51/77/571995177.db2.gz	DHMNRSCUGBIAGO-SSDOTTSWSA-N	0	0	169.224	0.967	10	30		ACEERN
CCC1C(C)C(=O)C(=O)[C@H]1O	207030033	571995278	/nfs/dbraw/zinc/99/52/78/571995278.db2.gz	VNTNLYJGTQCPPT-YUMQZZPRSA-N	0	0	156.181	0.017	10	30		ACEERN
C#C[C@@H](N[C@H](C)C(=O)OC)C(C)C	300869472	571995598	/nfs/dbraw/zinc/99/55/98/571995598.db2.gz	HKMZLFIZYBNMNZ-RKDXNWHRSA-N	0	0	183.251	0.795	10	30		ACEERN
CC(=O)[C@H](CCO)CCC#N	238193175	571995739	/nfs/dbraw/zinc/99/57/39/571995739.db2.gz	BUVMTFJOEPMUAZ-QMMMGPOBSA-N	0	0	155.197	0.878	10	30		ACEERN
CO[C@@H](C)C=NOCC(=O)N(C)C	393446039	571996211	/nfs/dbraw/zinc/99/62/11/571996211.db2.gz	AMHHPVAPSCKTBO-ZETCQYMHSA-N	0	0	188.227	0.112	10	30		ACEERN
CCC1C(C)C(=O)C(=O)[C@@H]1O	207029992	571995774	/nfs/dbraw/zinc/99/57/74/571995774.db2.gz	VNTNLYJGTQCPPT-SFYZADRCSA-N	0	0	156.181	0.017	10	30		ACEERN
CCn1ccc(NCC/C(N)=N/O)n1	300869378	571996116	/nfs/dbraw/zinc/99/61/16/571996116.db2.gz	KMMOBRLBCIEQMB-UHFFFAOYSA-N	0	0	197.242	0.451	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CCO[C@](C)(C(=O)[O-])C1	711509056	571995899	/nfs/dbraw/zinc/99/58/99/571995899.db2.gz	KYEUDFOSJVRSKT-WPRPVWTQSA-N	0	0	199.250	0.736	10	30		ACEERN
CC[C@@H]1O[C@H]1CC=O	39128793	571995927	/nfs/dbraw/zinc/99/59/27/571995927.db2.gz	DZTSDSCHJAQJLM-WDSKDSINSA-N	0	0	114.144	0.753	10	30		ACEERN
N#CCn1cc(-c2cc[nH]c2)[nH]c1=O	74278224	571995939	/nfs/dbraw/zinc/99/59/39/571995939.db2.gz	KNQUAJNIPJTFOV-UHFFFAOYSA-N	0	0	188.190	0.695	10	30		ACEERN
Cc1nc(-c2noc(C#N)n2)c(C)[nH]1	74276549	571996026	/nfs/dbraw/zinc/99/60/26/571996026.db2.gz	KEEYAVSQZHBWDB-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
C=CCCOc1ncncc1CO	300867808	571996049	/nfs/dbraw/zinc/99/60/49/571996049.db2.gz	JPIFFYOCANTYDZ-UHFFFAOYSA-N	0	0	180.207	0.924	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)NO)O1	88141466	571996050	/nfs/dbraw/zinc/99/60/50/571996050.db2.gz	BVBHRZMSFQKEIS-RFZPGFLSSA-N	0	0	145.158	0.059	10	30		ACEERN
C#C[C@H](O)[C@@](C)(CC)OC	234014493	571996134	/nfs/dbraw/zinc/99/61/34/571996134.db2.gz	LYFXPHAZOUFKKO-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
N#Cc1ncsn1	59871304	571996151	/nfs/dbraw/zinc/99/61/51/571996151.db2.gz	KELLRWDOYLLZFT-UHFFFAOYSA-N	0	0	111.129	0.410	10	30		ACEERN
CC1=C(N2CCCC2=O)C(=O)CO1	39133666	571996169	/nfs/dbraw/zinc/99/61/69/571996169.db2.gz	BOVKKDKQELZJFE-UHFFFAOYSA-N	0	0	181.191	0.440	10	30		ACEERN
C#C[C@@H](N[C@@H](C)C(=O)OC)C(C)C	300869468	571996194	/nfs/dbraw/zinc/99/61/94/571996194.db2.gz	HKMZLFIZYBNMNZ-DTWKUNHWSA-N	0	0	183.251	0.795	10	30		ACEERN
C=C(C)C[C@@H]1O[C@@H]1CO	207025139	571996239	/nfs/dbraw/zinc/99/62/39/571996239.db2.gz	ZDEHNTHRFSDOSO-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
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CN1C(=O)[C@H](CC#N)NCCC1(C)C	219494349	571996336	/nfs/dbraw/zinc/99/63/36/571996336.db2.gz	CFSHWUBNVRCWKI-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
C#CCN(CC#N)C(=O)OC(C)C	300866037	571996379	/nfs/dbraw/zinc/99/63/79/571996379.db2.gz	ORMNSPNUAXKCTK-UHFFFAOYSA-N	0	0	180.207	0.990	10	30		ACEERN
CC[C@H](C#N)N[C@H](CO)CCOC	300869182	571996408	/nfs/dbraw/zinc/99/64/08/571996408.db2.gz	MZYGROOUFCEJPZ-BDAKNGLRSA-N	0	0	186.255	0.276	10	30		ACEERN
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C[C@H]1CC[C@H](C(=O)NO)O1	88141467	571996847	/nfs/dbraw/zinc/99/68/47/571996847.db2.gz	BVBHRZMSFQKEIS-CRCLSJGQSA-N	0	0	145.158	0.059	10	30		ACEERN
CC[C@H]1O[C@@H]1CC=O	39128794	571996918	/nfs/dbraw/zinc/99/69/18/571996918.db2.gz	DZTSDSCHJAQJLM-PHDIDXHHSA-N	0	0	114.144	0.753	10	30		ACEERN
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CC1=C[C@H](O)[C@@H](O)C(C)(C)CC1=O	13893208	571997035	/nfs/dbraw/zinc/99/70/35/571997035.db2.gz	DZJPPPIUXJAURL-IONNQARKSA-N	0	0	184.235	0.654	10	30		ACEERN
CCc1cnc(CC)c(C#CCO)n1	39115434	571997490	/nfs/dbraw/zinc/99/74/90/571997490.db2.gz	OUDJICWFFIXVMA-UHFFFAOYSA-N	0	0	190.246	0.945	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CCO[C@](C)(C(=O)[O-])C1	711509052	571997051	/nfs/dbraw/zinc/99/70/51/571997051.db2.gz	KYEUDFOSJVRSKT-SCZZXKLOSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CCO[C@@](C)(C(=O)[O-])C1	711509048	571997163	/nfs/dbraw/zinc/99/71/63/571997163.db2.gz	KYEUDFOSJVRSKT-PSASIEDQSA-N	0	0	199.250	0.736	10	30		ACEERN
CC#CC(=O)NOCC	233766841	571997175	/nfs/dbraw/zinc/99/71/75/571997175.db2.gz	SYXFHZUVDRJFEO-UHFFFAOYSA-N	0	0	127.143	0.077	10	30		ACEERN
Cn1cnnc1-c1nsc(C#N)n1	74270598	571997236	/nfs/dbraw/zinc/99/72/36/571997236.db2.gz	OUZPQXJWTCNKCJ-UHFFFAOYSA-N	0	0	192.207	0.205	10	30		ACEERN
C=C(CC[NH+]1CCOCC1)C(=O)[O-]	114066352	571997647	/nfs/dbraw/zinc/99/76/47/571997647.db2.gz	UCGBSSCGJKSPAR-UHFFFAOYSA-N	0	0	185.223	0.350	10	30		ACEERN
CN(CC1CC1)C[C@](N)(C#N)C1CC1	68900392	571997981	/nfs/dbraw/zinc/99/79/81/571997981.db2.gz	RIWISGHWOPKEFS-LLVKDONJSA-N	0	0	193.294	0.959	10	30		ACEERN
CO[C@H]1C=C(Cl)C(=O)CO1	39125796	571997781	/nfs/dbraw/zinc/99/77/81/571997781.db2.gz	CYVIFAFYGPGNAB-ZCFIWIBFSA-N	0	0	162.572	0.681	10	30		ACEERN
CCC(C=O)=C(C)O	33333469	571997858	/nfs/dbraw/zinc/99/78/58/571997858.db2.gz	RHVXPAFWOYITES-ZCFIWIBFSA-N	0	0	114.144	0.801	10	30		ACEERN
CO[C@@H]1C=C(Cl)C(=O)CO1	39125795	571997895	/nfs/dbraw/zinc/99/78/95/571997895.db2.gz	CYVIFAFYGPGNAB-LURJTMIESA-N	0	0	162.572	0.681	10	30		ACEERN
CC(CCCCO)=NNC[C@@H](C)O	393446983	571997923	/nfs/dbraw/zinc/99/79/23/571997923.db2.gz	AVKJJVRPBVIRAT-SECBINFHSA-N	0	0	188.271	0.495	10	30		ACEERN
CC(C)[C@H]1O[C@H]1C#N	39132044	571998176	/nfs/dbraw/zinc/99/81/76/571998176.db2.gz	SEGYKVGTXNCOAK-NTSWFWBYSA-N	0	0	111.144	0.933	10	30		ACEERN
C[C@H](O)C#CC1=CCNS1	725605455	571998282	/nfs/dbraw/zinc/99/82/82/571998282.db2.gz	AKJXJEGEZJOEER-LURJTMIESA-N	0	0	154.214	0.521	10	30		ACEERN
CC(C)[C@H](S)C(=O)N[C@@H](C)CO	232739284	571998458	/nfs/dbraw/zinc/99/84/58/571998458.db2.gz	JVNXZTMNIQSVNO-BQBZGAKWSA-N	0	0	191.296	0.438	10	30		ACEERN
CN(CC1CC1)C[C@@](N)(C#N)C1CC1	68900389	571998654	/nfs/dbraw/zinc/99/86/54/571998654.db2.gz	RIWISGHWOPKEFS-NSHDSACASA-N	0	0	193.294	0.959	10	30		ACEERN
CC(C)(C)N1C[C@H](CC#N)OCC1=O	219546781	571998706	/nfs/dbraw/zinc/99/87/06/571998706.db2.gz	XILHWUZAACGRIG-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
CCOC1CC(=NN[C@@H](C)CO)C1	393447445	571998862	/nfs/dbraw/zinc/99/88/62/571998862.db2.gz	UFBYXGRAAUAEAW-JAVCKPHESA-N	0	0	186.255	0.512	10	30		ACEERN
CN(CCCO)c1cccnc1C#N	300877188	571998892	/nfs/dbraw/zinc/99/88/92/571998892.db2.gz	YNDWHBFPEFLISW-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
C[C@H]1CN(CCC#N)CCN1C=O	39114287	571999009	/nfs/dbraw/zinc/99/90/09/571999009.db2.gz	OMZLYUXDNUTXRY-VIFPVBQESA-N	0	0	181.239	0.063	10	30		ACEERN
CC(CCCCO)=NNC[C@H](C)O	393446984	571999061	/nfs/dbraw/zinc/99/90/61/571999061.db2.gz	AVKJJVRPBVIRAT-VIFPVBQESA-N	0	0	188.271	0.495	10	30		ACEERN
C=C(C)[C@H](O)[C@H](C)[C@@H](OC)[C@@H](C)O	169581481	571999199	/nfs/dbraw/zinc/99/91/99/571999199.db2.gz	XVCBVNKGAIKANN-QCLAVDOMSA-N	0	0	188.267	0.955	10	30		ACEERN
Cc1nc(C#N)c(C#N)nc1CO	39113954	571999234	/nfs/dbraw/zinc/99/92/34/571999234.db2.gz	ZZFFSQCUKGCTCO-UHFFFAOYSA-N	0	0	174.163	0.021	10	30		ACEERN
C=CCOC(=O)[C@H](O)C(=C)C	238114281	571999270	/nfs/dbraw/zinc/99/92/70/571999270.db2.gz	YGZQOBITEHAJOE-SSDOTTSWSA-N	0	0	156.181	0.653	10	30		ACEERN
O=CC1=NN[C@H](C=O)S1	39140545	571999460	/nfs/dbraw/zinc/99/94/60/571999460.db2.gz	UNPGLBGWDDGKQT-IMJSIDKUSA-N	0	0	144.155	0.235	10	30		ACEERN
O=CC1=NN[C@@H](C=O)S1	39140546	571999507	/nfs/dbraw/zinc/99/95/07/571999507.db2.gz	UNPGLBGWDDGKQT-QWWZWVQMSA-N	0	0	144.155	0.235	10	30		ACEERN
C[C@@H]1CC(=O)C2=C(COC2=O)O1	39188735	571999531	/nfs/dbraw/zinc/99/95/31/571999531.db2.gz	WCXROKKDRKMZQC-SCSAIBSYSA-N	0	0	168.148	0.175	10	30		ACEERN
O=C[C@]12CCCC[C@H]1O2	39256525	571999665	/nfs/dbraw/zinc/99/96/65/571999665.db2.gz	LIEHUKGXYCBIKA-RNFRBKRXSA-N	0	0	126.155	0.897	10	30		ACEERN
CC1=CC(=O)/C(=C\N(C)C)C(=O)O1	33337274	571999910	/nfs/dbraw/zinc/99/99/10/571999910.db2.gz	CBXJAPKOLAKEEF-FNORWQNLSA-N	0	0	181.191	0.462	10	30		ACEERN
Cn1nnnc1C1=CC(=O)CCCC1	687913092	571999988	/nfs/dbraw/zinc/99/99/88/571999988.db2.gz	NDQFHCBODVHUBZ-UHFFFAOYSA-N	0	0	192.222	0.737	10	30		ACEERN
C=CC(=O)c1ncc(OC)nc1OC	234923791	572000090	/nfs/dbraw/zinc/00/00/90/572000090.db2.gz	ISDOWVBLTCPWPG-UHFFFAOYSA-N	0	0	194.190	0.863	10	30		ACEERN
S[C@@H]1[C@@H](S)N2CCN1CC2	39113988	572000507	/nfs/dbraw/zinc/00/05/07/572000507.db2.gz	PHTDWDSCSMAJQD-PHDIDXHHSA-N	0	0	176.310	0.129	10	30		ACEERN
CN(CCC#N)CC(=O)C1CC1	68895664	572000744	/nfs/dbraw/zinc/00/07/44/572000744.db2.gz	OTMCXEWLAKRDBU-UHFFFAOYSA-N	0	0	166.224	0.811	10	30		ACEERN
CN(C[C@@](N)(C#N)C1CC1)C1CC1	68899268	572000858	/nfs/dbraw/zinc/00/08/58/572000858.db2.gz	NUQPFGSVQCHNCD-JTQLQIEISA-N	0	0	179.267	0.712	10	30		ACEERN
CCCN(C)C[C@](N)(C#N)C1CC1	68899065	572001346	/nfs/dbraw/zinc/00/13/46/572001346.db2.gz	YFWFMVCELZQPLW-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
CC(C)N(C)C[C@](N)(C#N)C1CC1	68898622	572001352	/nfs/dbraw/zinc/00/13/52/572001352.db2.gz	AFKFDLXSBPKBDX-SNVBAGLBSA-N	0	0	181.283	0.958	10	30		ACEERN
CC(C)N(C)C[C@@](N)(C#N)C1CC1	68898619	572001817	/nfs/dbraw/zinc/00/18/17/572001817.db2.gz	AFKFDLXSBPKBDX-JTQLQIEISA-N	0	0	181.283	0.958	10	30		ACEERN
CN[C@@](C#N)(CN(C)C)C1CC1	68898771	572002806	/nfs/dbraw/zinc/00/28/06/572002806.db2.gz	DVVNQVWTYPGPFH-VIFPVBQESA-N	0	0	167.256	0.440	10	30		ACEERN
O=C(C[C@H]1CCCO1)NO	88242902	572002874	/nfs/dbraw/zinc/00/28/74/572002874.db2.gz	PTCIJKADLWKZGA-RXMQYKEDSA-N	0	0	145.158	0.061	10	30		ACEERN
C=CCOc1nc(C)cc(CO)n1	300878770	572002913	/nfs/dbraw/zinc/00/29/13/572002913.db2.gz	LDGPRXAMHDXAPE-UHFFFAOYSA-N	0	0	180.207	0.842	10	30		ACEERN
N#CCN(CC#N)CC(=O)C1CC1	68895634	572003021	/nfs/dbraw/zinc/00/30/21/572003021.db2.gz	RTNBRGUMZDMHHZ-UHFFFAOYSA-N	0	0	177.207	0.315	10	30		ACEERN
CC(C)COC(=O)[C@@H](N)CS	34140481	572003273	/nfs/dbraw/zinc/00/32/73/572003273.db2.gz	PAZWHUZRXREQEM-LURJTMIESA-N	0	0	177.269	0.443	10	30		ACEERN
CN[C@](C#N)(CN1CCCC1)C1CC1	68898202	572003283	/nfs/dbraw/zinc/00/32/83/572003283.db2.gz	BJWXXFKAAHHRSN-LLVKDONJSA-N	0	0	193.294	0.974	10	30		ACEERN
CCN(C)C[C@](N)(C#N)C1CC1	68899172	572003469	/nfs/dbraw/zinc/00/34/69/572003469.db2.gz	RNPGSBKJZNMQED-SECBINFHSA-N	0	0	167.256	0.569	10	30		ACEERN
CN[C@](C#N)(CN(C)C)C1CC1	68898768	572003487	/nfs/dbraw/zinc/00/34/87/572003487.db2.gz	DVVNQVWTYPGPFH-SECBINFHSA-N	0	0	167.256	0.440	10	30		ACEERN
CN[C@](C#N)(Cn1cncn1)C1CC1	68904147	572003741	/nfs/dbraw/zinc/00/37/41/572003741.db2.gz	YSPMOCYUFJHJDU-SECBINFHSA-N	0	0	191.238	0.170	10	30		ACEERN
CCCOC(=O)C[C@@H]1O[C@@H]1C=O	238228178	572003702	/nfs/dbraw/zinc/00/37/02/572003702.db2.gz	KPOHUAABUGUWOC-NKWVEPMBSA-N	0	0	172.180	0.296	10	30		ACEERN
CC#C[C@@H](C)OS(C)(=O)=O	114133659	572003716	/nfs/dbraw/zinc/00/37/16/572003716.db2.gz	JIYRRPCHKADHPD-ZCFIWIBFSA-N	0	0	162.210	0.374	10	30		ACEERN
Cc1c(C(=NN)NC(C)C)cnn1C	42036427	572003925	/nfs/dbraw/zinc/00/39/25/572003925.db2.gz	YVXODDSWXORZTL-UHFFFAOYSA-N	0	0	195.270	0.347	10	30		ACEERN
C[C@H](O)CNN=C[C@@H]1C[C@@H]1C	393451114	572004146	/nfs/dbraw/zinc/00/41/46/572004146.db2.gz	DLRCRRNZQGYKJW-FXQIFTODSA-N	0	0	156.229	0.599	10	30		ACEERN
CCCNC(=NN)c1cnn(C)c1	42035773	572003962	/nfs/dbraw/zinc/00/39/62/572003962.db2.gz	JDBQPDAXYFQOAX-UHFFFAOYSA-N	0	0	181.243	0.040	10	30		ACEERN
CC(C)(O)[C@@]1(O)C=CC(=O)CC1	14455223	572004095	/nfs/dbraw/zinc/00/40/95/572004095.db2.gz	PPUIVANKQVBONX-SECBINFHSA-N	0	0	170.208	0.408	10	30		ACEERN
CN1CCC(C#N)(C#N)CC1	34449878	572004099	/nfs/dbraw/zinc/00/40/99/572004099.db2.gz	WVMUQALROVXUFE-UHFFFAOYSA-N	0	0	149.197	0.746	10	30		ACEERN
N#Cc1ccnnc1OC1COC1	165474529	572004420	/nfs/dbraw/zinc/00/44/20/572004420.db2.gz	NBYHQPHELICYSO-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
CCCNC(=NN)c1cccnc1	42035887	572004434	/nfs/dbraw/zinc/00/44/34/572004434.db2.gz	WKLRORQKTWUKMR-UHFFFAOYSA-N	0	0	178.239	0.702	10	30		ACEERN
C=CC[C@H](O)[C@]1(OC)CCOC1	401941668	572004555	/nfs/dbraw/zinc/00/45/55/572004555.db2.gz	SSEBBZRHSMPSLY-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
O=C1C=CC/C1=C/CO	14451158	572004565	/nfs/dbraw/zinc/00/45/65/572004565.db2.gz	XHEVUYMRVRWNMB-XQRVVYSFSA-N	0	0	124.139	0.434	10	30		ACEERN
Cc1cccc(C(=NN)NC2CC2)n1	42036597	572004571	/nfs/dbraw/zinc/00/45/71/572004571.db2.gz	JMCOHUZQZOOKDQ-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
OCCC/C=N/O	14444567	572004599	/nfs/dbraw/zinc/00/45/99/572004599.db2.gz	AQYBVZUOCIRRQV-HWKANZROSA-N	0	0	103.121	0.219	10	30		ACEERN
Cc1nn(C)cc1[C@@H](C#N)OCCO	235817606	572004600	/nfs/dbraw/zinc/00/46/00/572004600.db2.gz	ZZHDCSNDACUSGY-SECBINFHSA-N	0	0	195.222	0.302	10	30		ACEERN
C=CC[C@H](O)[C@@]1(OC)CCOC1	401941666	572004608	/nfs/dbraw/zinc/00/46/08/572004608.db2.gz	SSEBBZRHSMPSLY-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C[C@@]1(O)CC(OC)=CC1=O	14488621	572004651	/nfs/dbraw/zinc/00/46/51/572004651.db2.gz	DXODJUXMNZSTFU-MRVPVSSYSA-N	0	0	154.165	0.407	10	30		ACEERN
CN[C@@](C#N)(Cn1cncn1)C1CC1	68904152	572004681	/nfs/dbraw/zinc/00/46/81/572004681.db2.gz	YSPMOCYUFJHJDU-VIFPVBQESA-N	0	0	191.238	0.170	10	30		ACEERN
C=CC#CC[C@H](O)C(=O)OCC	238257494	572004739	/nfs/dbraw/zinc/00/47/39/572004739.db2.gz	SECARILEPYXBJL-QMMMGPOBSA-N	0	0	168.192	0.490	10	30		ACEERN
C=C[C@]1(O)CC(OC)=CC1=O	14488623	572004811	/nfs/dbraw/zinc/00/48/11/572004811.db2.gz	DXODJUXMNZSTFU-QMMMGPOBSA-N	0	0	154.165	0.407	10	30		ACEERN
N#Cc1ccncc1OC1COC1	165476920	572004939	/nfs/dbraw/zinc/00/49/39/572004939.db2.gz	WDAWTMUGVBKMBF-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
C#CCN(CC#N)C(=O)N(C)CC	300880103	572004953	/nfs/dbraw/zinc/00/49/53/572004953.db2.gz	RMWIDYDPOAXWSK-UHFFFAOYSA-N	0	0	179.223	0.517	10	30		ACEERN
CN[C@@](C#N)(Cn1ccnc1)C1CC1	68903780	572005019	/nfs/dbraw/zinc/00/50/19/572005019.db2.gz	PIGHSRUHUABCGJ-JTQLQIEISA-N	0	0	190.250	0.775	10	30		ACEERN
C[C@H](O)CNN=C[C@H]1C[C@@H]1C	393451111	572005161	/nfs/dbraw/zinc/00/51/61/572005161.db2.gz	DLRCRRNZQGYKJW-BIIVOSGPSA-N	0	0	156.229	0.599	10	30		ACEERN
CC[C@@H](C#N)N1CC[C@@](CO)(OC)C1	401964172	572005186	/nfs/dbraw/zinc/00/51/86/572005186.db2.gz	BSPSONSVQZKKHP-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
CC[C@H](C#N)N1CC[C@](CO)(OC)C1	401964173	572005216	/nfs/dbraw/zinc/00/52/16/572005216.db2.gz	BSPSONSVQZKKHP-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1nn(C)c(OC2COC2)c1C#N	165477313	572005235	/nfs/dbraw/zinc/00/52/35/572005235.db2.gz	DPBXFXPVBYBPBC-UHFFFAOYSA-N	0	0	193.206	0.378	10	30		ACEERN
N#Cc1cnc(OC2COC2)cn1	165476409	572005309	/nfs/dbraw/zinc/00/53/09/572005309.db2.gz	UZUVJXUOFHVHQJ-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
CCOC(=O)C[C@@](C)(O)CC#N	14491041	572005385	/nfs/dbraw/zinc/00/53/85/572005385.db2.gz	ZKTNVUWVDGUQJE-QMMMGPOBSA-N	0	0	171.196	0.604	10	30		ACEERN
CCCNC(=NN)c1cnn(C)c1C	42036070	572005397	/nfs/dbraw/zinc/00/53/97/572005397.db2.gz	UBKAWCVXAQKTGR-UHFFFAOYSA-N	0	0	195.270	0.348	10	30		ACEERN
N#C[C@](N)(CSCCO)C1CC1	68907701	572007564	/nfs/dbraw/zinc/00/75/64/572007564.db2.gz	HFAAUPPFVYZTTJ-QMMMGPOBSA-N	0	0	186.280	0.343	10	30		ACEERN
CC[C@H](C#N)N1CC[C@@](CO)(OC)C1	401964170	572005591	/nfs/dbraw/zinc/00/55/91/572005591.db2.gz	BSPSONSVQZKKHP-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC1=C(C)C(=O)[C@H](O)C1	14447860	572005600	/nfs/dbraw/zinc/00/56/00/572005600.db2.gz	GOTCNQYWFYTGJN-ZCFIWIBFSA-N	0	0	126.155	0.657	10	30		ACEERN
CC(=O)OCCCC#N	14444664	572005637	/nfs/dbraw/zinc/00/56/37/572005637.db2.gz	JFIIEFQXIRYDBV-UHFFFAOYSA-N	0	0	127.143	0.853	10	30		ACEERN
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C#C[C@@H](O)[C@@](C)(CC)OC	234019568	572006172	/nfs/dbraw/zinc/00/61/72/572006172.db2.gz	LYFXPHAZOUFKKO-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
C[C@H](O)CNN=C[C@H]1C[C@H]1C	393451116	572006250	/nfs/dbraw/zinc/00/62/50/572006250.db2.gz	DLRCRRNZQGYKJW-GJMOJQLCSA-N	0	0	156.229	0.599	10	30		ACEERN
C=CC[C@@H](O)[C@]1(OC)CCOC1	401941663	572006300	/nfs/dbraw/zinc/00/63/00/572006300.db2.gz	SSEBBZRHSMPSLY-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C#CCC[C@@](C)([NH3+])C(=O)[O-]	114187880	572006898	/nfs/dbraw/zinc/00/68/98/572006898.db2.gz	JMHBRCHHTBVRNO-SSDOTTSWSA-N	0	0	141.170	0.202	10	30		ACEERN
C=C(C)[C@@H]1C(=O)O[C@]1(C)CO	221305176	572006934	/nfs/dbraw/zinc/00/69/34/572006934.db2.gz	WRALXSGZWIBNLB-HTRCEHHLSA-N	0	0	156.181	0.487	10	30		ACEERN
Cc1cccn2c(=N)c(C#N)cnc12	34622200	572007025	/nfs/dbraw/zinc/00/70/25/572007025.db2.gz	JULFRPPLCPIYNN-UHFFFAOYSA-N	0	0	184.202	0.994	10	30		ACEERN
C[C@H]1O[C@H](O)C(Cl)=C(Cl)C1=O	207082221	572007055	/nfs/dbraw/zinc/00/70/55/572007055.db2.gz	UJIXJKYDXDUKLA-IPSUSAMASA-N	0	0	197.017	0.982	10	30		ACEERN
N#C[C@](N)(CO[C@H]1CCOC1)C1CC1	68907423	572007108	/nfs/dbraw/zinc/00/71/08/572007108.db2.gz	UEKNWFUCRUIEHE-UWVGGRQHSA-N	0	0	196.250	0.423	10	30		ACEERN
CN[C@@](C#N)(COCCOC)C1CC1	68906198	572007181	/nfs/dbraw/zinc/00/71/81/572007181.db2.gz	LXHZBCQPUCBGIC-JTQLQIEISA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@](C#N)(COCCOC)C1CC1	68906192	572007188	/nfs/dbraw/zinc/00/71/88/572007188.db2.gz	LXHZBCQPUCBGIC-SNVBAGLBSA-N	0	0	198.266	0.541	10	30		ACEERN
N#C[C@@](N)(CO[C@@H]1CCOC1)C1CC1	68907418	572007191	/nfs/dbraw/zinc/00/71/91/572007191.db2.gz	UEKNWFUCRUIEHE-NXEZZACHSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(C)C#C[C@]12O[C@H]1[C@@H](O)C=CC2=O	14559984	572007337	/nfs/dbraw/zinc/00/73/37/572007337.db2.gz	FEGFFPRZMKVIKM-INTQDDNPSA-N	0	0	190.198	0.203	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCCCNC1=O	687773426	572007490	/nfs/dbraw/zinc/00/74/90/572007490.db2.gz	YJPFEJMZYQMSFV-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
COCO[C@@H](C=O)C(C)(C)CO	238346764	572015291	/nfs/dbraw/zinc/01/52/91/572015291.db2.gz	RAXKDIAQMASVDV-ZETCQYMHSA-N	0	0	176.212	0.193	10	30		ACEERN
N#Cc1noc2c1CCCO2	24774242	572007770	/nfs/dbraw/zinc/00/77/70/572007770.db2.gz	KODGAVRHWOOYQT-UHFFFAOYSA-N	0	0	150.137	0.871	10	30		ACEERN
C[C@@H](C#N)CN[C@H]1CCCCNC1=O	687773432	572007814	/nfs/dbraw/zinc/00/78/14/572007814.db2.gz	ZFFQTRJNABJBMQ-IUCAKERBSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCCCNC1=O	687773428	572007863	/nfs/dbraw/zinc/00/78/63/572007863.db2.gz	YJPFEJMZYQMSFV-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CCC[C@](C)([NH3+])C(=O)[O-]	114187883	572007876	/nfs/dbraw/zinc/00/78/76/572007876.db2.gz	JMHBRCHHTBVRNO-ZETCQYMHSA-N	0	0	141.170	0.202	10	30		ACEERN
CCN[C@](C#N)(COC)C1CC1	68906565	572007879	/nfs/dbraw/zinc/00/78/79/572007879.db2.gz	NWFLWYCVWDZUNL-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCCCNC1=O	687773427	572007999	/nfs/dbraw/zinc/00/79/99/572007999.db2.gz	YJPFEJMZYQMSFV-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
CCC(C)(C)NC(=O)C/C(N)=N/O	34975345	572008000	/nfs/dbraw/zinc/00/80/00/572008000.db2.gz	TVHVKWJDQPWYRB-UHFFFAOYSA-N	0	0	187.243	0.428	10	30		ACEERN
C=C(C)[C@@H]1C(=O)O[C@@]1(C)CO	221305056	572008056	/nfs/dbraw/zinc/00/80/56/572008056.db2.gz	WRALXSGZWIBNLB-SVRRBLITSA-N	0	0	156.181	0.487	10	30		ACEERN
CC[C@@H](C#N)N[C@@H]1CCCCNC1=O	687773419	572008079	/nfs/dbraw/zinc/00/80/79/572008079.db2.gz	SAZYVMFFIHIKAB-DTWKUNHWSA-N	0	0	195.266	0.547	10	30		ACEERN
CC[C@H](C#N)N[C@H]1CCCCNC1=O	687773418	572008377	/nfs/dbraw/zinc/00/83/77/572008377.db2.gz	SAZYVMFFIHIKAB-BDAKNGLRSA-N	0	0	195.266	0.547	10	30		ACEERN
C=CC[C@@H](O)[C@@H]1CSCC[N@H+]1C	234360721	572008436	/nfs/dbraw/zinc/00/84/36/572008436.db2.gz	XBBSMCIZEWCOJP-DTWKUNHWSA-N	0	0	187.308	0.971	10	30		ACEERN
CCOC[C@@](C#N)(NC)C1CC1	68906634	572008649	/nfs/dbraw/zinc/00/86/49/572008649.db2.gz	CXOBIGFKXLJXHY-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)CN[C@H]1CCCCNC1=O	687773430	572008735	/nfs/dbraw/zinc/00/87/35/572008735.db2.gz	ZFFQTRJNABJBMQ-BDAKNGLRSA-N	0	0	195.266	0.404	10	30		ACEERN
CN(C)c1cc(CO)cc(C#N)n1	204771963	572008784	/nfs/dbraw/zinc/00/87/84/572008784.db2.gz	ANEAYNAUYQINOO-UHFFFAOYSA-N	0	0	177.207	0.512	10	30		ACEERN
CCN[C@@](C#N)(COC)C1CC1	68906569	572008790	/nfs/dbraw/zinc/00/87/90/572008790.db2.gz	NWFLWYCVWDZUNL-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)CN[C@@H]1CCCCNC1=O	687773433	572008801	/nfs/dbraw/zinc/00/88/01/572008801.db2.gz	ZFFQTRJNABJBMQ-RKDXNWHRSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCCCNC1=O	687773429	572008861	/nfs/dbraw/zinc/00/88/61/572008861.db2.gz	YJPFEJMZYQMSFV-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
C=C(C)[C@H]1C(=O)O[C@@]1(C)CO	221305115	572008953	/nfs/dbraw/zinc/00/89/53/572008953.db2.gz	WRALXSGZWIBNLB-XPUUQOCRSA-N	0	0	156.181	0.487	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1CC[C@H](C)OC1)C(=O)[O-]	402016541	572008965	/nfs/dbraw/zinc/00/89/65/572008965.db2.gz	COXUJLYTLGBTOZ-YIZRAAEISA-N	0	0	199.250	0.783	10	30		ACEERN
C#CC[C@@H](O)[C@@H]1CSCC[N@H+]1C	234360694	572008973	/nfs/dbraw/zinc/00/89/73/572008973.db2.gz	HQRPUPSMVDSZPH-DTWKUNHWSA-N	0	0	185.292	0.418	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CSCC[N@H+]1C	234360252	572009013	/nfs/dbraw/zinc/00/90/13/572009013.db2.gz	SSOZQWZBHDIRHX-SFYZADRCSA-N	0	0	187.312	0.052	10	30		ACEERN
CCCN(CC#N)CCC(=O)OC	68959463	572009847	/nfs/dbraw/zinc/00/98/47/572009847.db2.gz	SGEUXLIZMIGVTM-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
COCCON=C1COCCOC1	393454189	572009855	/nfs/dbraw/zinc/00/98/55/572009855.db2.gz	HLJFBIJWWIAKCC-UHFFFAOYSA-N	0	0	189.211	0.052	10	30		ACEERN
COCCOCCC[C@H](C#N)CO	234949516	572010085	/nfs/dbraw/zinc/01/00/85/572010085.db2.gz	PANYTFNMXJNXCO-SECBINFHSA-N	0	0	187.239	0.562	10	30		ACEERN
CCN(C)N=Cc1cncnc1	393453828	572010266	/nfs/dbraw/zinc/01/02/66/572010266.db2.gz	YRMDUYXCTHCIBU-UHFFFAOYSA-N	0	0	164.212	0.762	10	30		ACEERN
COCCOCO[C@@H](C=O)C(C)C	238357787	572010295	/nfs/dbraw/zinc/01/02/95/572010295.db2.gz	MFCXMCRGLJGFEP-VIFPVBQESA-N	0	0	190.239	0.847	10	30		ACEERN
C[C@H](C#N)SC[C@H]([NH3+])C(=O)[O-]	42273069	572010399	/nfs/dbraw/zinc/01/03/99/572010399.db2.gz	KZTMKCLGZAAGDR-UHNVWZDZSA-N	0	0	174.225	0.044	10	30		ACEERN
C=C1C(C)=C[C@@H](O)[C@H]1O	14592248	572010535	/nfs/dbraw/zinc/01/05/35/572010535.db2.gz	ZQTLKPSUODQBNY-RQJHMYQMSA-N	0	0	126.155	0.224	10	30		ACEERN
CCOC[C@H](O)CN(C)[C@@H](C)C#N	68953005	572010769	/nfs/dbraw/zinc/01/07/69/572010769.db2.gz	ILCPZKMKMJJPOS-DTWKUNHWSA-N	0	0	186.255	0.228	10	30		ACEERN
O=S1(=O)CCC/C(=N\O)C1	68941119	572010874	/nfs/dbraw/zinc/01/08/74/572010874.db2.gz	MCEIHNRBKCESCU-AATRIKPKSA-N	0	0	163.198	0.025	10	30		ACEERN
CON=C(C)CCCO	393454184	572010881	/nfs/dbraw/zinc/01/08/81/572010881.db2.gz	HKRVSGHSJABNAM-UHFFFAOYSA-N	0	0	131.175	0.781	10	30		ACEERN
C#CCNc1cccnc1-n1cncn1	68991058	572012030	/nfs/dbraw/zinc/01/20/30/572012030.db2.gz	HPDYAYDSJLCLTA-UHFFFAOYSA-N	0	0	199.217	0.707	10	30		ACEERN
C#CCNc1ccc(-n2cncn2)nc1	68990060	572012047	/nfs/dbraw/zinc/01/20/47/572012047.db2.gz	GANFPQWDCPXZHN-UHFFFAOYSA-N	0	0	199.217	0.707	10	30		ACEERN
C#CCNc1cnn(CCOC)c1	68990389	572012538	/nfs/dbraw/zinc/01/25/38/572012538.db2.gz	OMYJALUAMUGHQT-UHFFFAOYSA-N	0	0	179.223	0.575	10	30		ACEERN
CON(C)C(=O)[C@H](C)C[C@@H](C)C=O	238345044	572012352	/nfs/dbraw/zinc/01/23/52/572012352.db2.gz	PEZJZGDWNLTPIA-HTQZYQBOSA-N	0	0	187.239	0.867	10	30		ACEERN
CCN(CC1CC1)C[C@](C)(N)C#N	68947994	572012483	/nfs/dbraw/zinc/01/24/83/572012483.db2.gz	RJZOYZYGJSEOHO-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
CCN(CC1CC1)C(=O)C/C(N)=N/O	68948264	572012793	/nfs/dbraw/zinc/01/27/93/572012793.db2.gz	QZZVPYYDEBUGPE-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
CCN(CC1CC1)C[C@@H](N)C#N	68947940	572012843	/nfs/dbraw/zinc/01/28/43/572012843.db2.gz	LYJOICYAWYBGNV-VIFPVBQESA-N	0	0	167.256	0.569	10	30		ACEERN
CC(C)OC(=O)CC=O	14620065	572012945	/nfs/dbraw/zinc/01/29/45/572012945.db2.gz	MECLWDMIXNHNNR-UHFFFAOYSA-N	0	0	130.143	0.527	10	30		ACEERN
CN(C/C(N)=N/O)Cc1ccsc1	35123853	572013018	/nfs/dbraw/zinc/01/30/18/572013018.db2.gz	NGHIJEISFQYFTE-UHFFFAOYSA-N	0	0	199.279	0.926	10	30		ACEERN
CCCNC(=O)CNCCC#N	35138797	572013044	/nfs/dbraw/zinc/01/30/44/572013044.db2.gz	XOXFLEWBIXNJTC-UHFFFAOYSA-N	0	0	169.228	0.016	10	30		ACEERN
C#CCN(CC#N)C(=O)CC[C@@H](C)O	300882660	572013129	/nfs/dbraw/zinc/01/31/29/572013129.db2.gz	SAUGZAPXMSLJJL-SECBINFHSA-N	0	0	194.234	0.133	10	30		ACEERN
CO[C@H]1C(=O)N(CC=C(C)C)[C@H]1C=O	238358556	572013188	/nfs/dbraw/zinc/01/31/88/572013188.db2.gz	GEGVPWZMJIJAPG-DTWKUNHWSA-N	0	0	197.234	0.377	10	30		ACEERN
C#CCN(CC#N)C(=O)CC[C@H](C)O	300882662	572013221	/nfs/dbraw/zinc/01/32/21/572013221.db2.gz	SAUGZAPXMSLJJL-VIFPVBQESA-N	0	0	194.234	0.133	10	30		ACEERN
CCN(CC1CC1)C[C@@](C)(N)C#N	68947996	572013269	/nfs/dbraw/zinc/01/32/69/572013269.db2.gz	RJZOYZYGJSEOHO-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
CCN(CC1CC1)C[C@@H](C#N)NC	68948000	572013675	/nfs/dbraw/zinc/01/36/75/572013675.db2.gz	HNJYANAJOBBJMY-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CN(C/C(N)=N/O)Cc1cccs1	35123835	572013975	/nfs/dbraw/zinc/01/39/75/572013975.db2.gz	GNSYTGWBHSALFX-UHFFFAOYSA-N	0	0	199.279	0.926	10	30		ACEERN
C#CCNc1cccc(-n2cnnn2)c1	68989943	572013980	/nfs/dbraw/zinc/01/39/80/572013980.db2.gz	BAAOKSDWOBOASH-UHFFFAOYSA-N	0	0	199.217	0.707	10	30		ACEERN
CCC/C(=N/O)C(N)=O	14619950	572014053	/nfs/dbraw/zinc/01/40/53/572014053.db2.gz	WBLAGXUBLXMTAS-DAXSKMNVSA-N	0	0	130.147	0.102	10	30		ACEERN
C#CCNc1ccccc1-n1cnnn1	68990150	572014276	/nfs/dbraw/zinc/01/42/76/572014276.db2.gz	VATDEKPJDIGVSU-UHFFFAOYSA-N	0	0	199.217	0.707	10	30		ACEERN
C[N@@H+]1CCC[C@H]1CC#N	14684373	572014588	/nfs/dbraw/zinc/01/45/88/572014588.db2.gz	OVIXBUQHNFPUEP-ZETCQYMHSA-N	0	0	124.187	0.994	10	30		ACEERN
COC(=O)C[C@H]1CC(=O)C[C@H](C=O)C1	238345159	572014919	/nfs/dbraw/zinc/01/49/19/572014919.db2.gz	JRCGVNMMLBSBMI-HTQZYQBOSA-N	0	0	198.218	0.734	10	30		ACEERN
CO[C@H](C=O)C[C@H](C)CC=O	238384280	572015220	/nfs/dbraw/zinc/01/52/20/572015220.db2.gz	QHJKFKWHTTWHBJ-SFYZADRCSA-N	0	0	158.197	0.816	10	30		ACEERN
CCc1nccn1C/C(N)=N\O	42419872	572015250	/nfs/dbraw/zinc/01/52/50/572015250.db2.gz	PDJRCRHZFGZIPV-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
C#CCCC[C@@H](C(N)=O)C(=O)OC	238347986	572015508	/nfs/dbraw/zinc/01/55/08/572015508.db2.gz	KPIDXKHCJSPOSG-ZETCQYMHSA-N	0	0	183.207	0.064	10	30		ACEERN
COC(=O)C[C@@H]1C=CC[C@@H]1C=O	238341303	572015601	/nfs/dbraw/zinc/01/56/01/572015601.db2.gz	IVJMVXFMDGZIFG-JGVFFNPUSA-N	0	0	168.192	0.941	10	30		ACEERN
C[N@@H+]1CCC[C@@H]1CC#N	14684372	572016025	/nfs/dbraw/zinc/01/60/25/572016025.db2.gz	OVIXBUQHNFPUEP-SSDOTTSWSA-N	0	0	124.187	0.994	10	30		ACEERN
N#CC(=O)Cc1c[nH]cn1	219658904	572016942	/nfs/dbraw/zinc/01/69/42/572016942.db2.gz	KEYXKBFBBFHFBM-UHFFFAOYSA-N	0	0	135.126	0.045	10	30		ACEERN
CC[C@H](O)[C@@H]1C[C@@H](CC=O)C(=O)O1	238311972	572017044	/nfs/dbraw/zinc/01/70/44/572017044.db2.gz	SGIXNYXLQZBXJL-CSMHCCOUSA-N	0	0	186.207	0.278	10	30		ACEERN
C[C@H](O)[C@@]1(O)C=C(Cl)C(=O)C1	14770006	572017686	/nfs/dbraw/zinc/01/76/86/572017686.db2.gz	YEJGJTJOGAXENH-MHTLYPKNSA-N	0	0	176.599	0.194	10	30		ACEERN
C[C@@H](O)[C@]1(O)C=C(Cl)C(=O)C1	14769995	572017708	/nfs/dbraw/zinc/01/77/08/572017708.db2.gz	YEJGJTJOGAXENH-FBCQKBJTSA-N	0	0	176.599	0.194	10	30		ACEERN
C#CCN(CC#N)C(=O)C(C)(C)OC	300887737	572018405	/nfs/dbraw/zinc/01/84/05/572018405.db2.gz	TXGJVIAMUONBJS-UHFFFAOYSA-N	0	0	194.234	0.397	10	30		ACEERN
C#CCCC(=O)N(C)CCC(=O)OC	234516889	572018657	/nfs/dbraw/zinc/01/86/57/572018657.db2.gz	JMSXQOUCUBGILC-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
CCC(C)(C)N(C)C[C@@H](N)C#N	69001075	572018714	/nfs/dbraw/zinc/01/87/14/572018714.db2.gz	SANJKORYHHBXFE-QMMMGPOBSA-N	0	0	169.272	0.958	10	30		ACEERN
C[C@@H](O)[C@@]1(O)C=C(Cl)C(=O)C1	14770003	572018860	/nfs/dbraw/zinc/01/88/60/572018860.db2.gz	YEJGJTJOGAXENH-CLZZGJSISA-N	0	0	176.599	0.194	10	30		ACEERN
CNC(=O)c1noc([C@@H]2C[C@H]2C#N)n1	234374284	572018861	/nfs/dbraw/zinc/01/88/61/572018861.db2.gz	ABGDOWAYZUSOJH-CRCLSJGQSA-N	0	0	192.178	0.056	10	30		ACEERN
CCN(CC#N)C(=O)c1csnn1	82261466	572019164	/nfs/dbraw/zinc/01/91/64/572019164.db2.gz	DTDNLGRECQFGRC-UHFFFAOYSA-N	0	0	196.235	0.524	10	30		ACEERN
C[C@@]1(C#N)CO1	33506355	572019925	/nfs/dbraw/zinc/01/99/25/572019925.db2.gz	LVEMNYRWPAJPPV-SCSAIBSYSA-N	0	0	83.090	0.299	10	30		ACEERN
CNC(=O)c1noc([C@@H]2C[C@@H]2C#N)n1	234374253	572019618	/nfs/dbraw/zinc/01/96/18/572019618.db2.gz	ABGDOWAYZUSOJH-RFZPGFLSSA-N	0	0	192.178	0.056	10	30		ACEERN
CCC(C)(C)N(C)C[C@H](N)C#N	69001073	572019715	/nfs/dbraw/zinc/01/97/15/572019715.db2.gz	SANJKORYHHBXFE-MRVPVSSYSA-N	0	0	169.272	0.958	10	30		ACEERN
C[C@H](C#N)CN(C)C[C@@H]1CO1	42455066	572019901	/nfs/dbraw/zinc/01/99/01/572019901.db2.gz	HNTGEAXNXSGORS-HTQZYQBOSA-N	0	0	154.213	0.477	10	30		ACEERN
C[C@]1(C#N)CO1	33506356	572020020	/nfs/dbraw/zinc/02/00/20/572020020.db2.gz	LVEMNYRWPAJPPV-BYPYZUCNSA-N	0	0	83.090	0.299	10	30		ACEERN
CN[C@](C)(C#N)CO[C@@H]1CCOC1	82455234	572020531	/nfs/dbraw/zinc/02/05/31/572020531.db2.gz	PDQZTGPEWUIBLJ-RKDXNWHRSA-N	0	0	184.239	0.294	10	30		ACEERN
CCN[C@@H](C#N)CO[C@H]1CCOC1	82455196	572020533	/nfs/dbraw/zinc/02/05/33/572020533.db2.gz	PORXLAJKWWHUJN-IUCAKERBSA-N	0	0	184.239	0.294	10	30		ACEERN
CC(C)N[C@@H](C#N)CO[C@H]1CCOC1	82455204	572020392	/nfs/dbraw/zinc/02/03/92/572020392.db2.gz	NNGOYITUDPTHGQ-UWVGGRQHSA-N	0	0	198.266	0.682	10	30		ACEERN
N#C[C@H](CO[C@H]1CCOC1)NC1CC1	82455207	572020469	/nfs/dbraw/zinc/02/04/69/572020469.db2.gz	XGTFWDPIFPOQFF-ZJUUUORDSA-N	0	0	196.250	0.436	10	30		ACEERN
N#C[C@H](CO[C@@H]1CCOC1)NC1CC1	82455205	572020509	/nfs/dbraw/zinc/02/05/09/572020509.db2.gz	XGTFWDPIFPOQFF-NXEZZACHSA-N	0	0	196.250	0.436	10	30		ACEERN
C[C@](N)(C#N)CCCO[C@H]1CCOC1	82455211	572020562	/nfs/dbraw/zinc/02/05/62/572020562.db2.gz	CRVZBGCABGCKCR-VHSXEESVSA-N	0	0	198.266	0.813	10	30		ACEERN
COCCSC[C@H](C)/C(N)=N/O	35321984	572020654	/nfs/dbraw/zinc/02/06/54/572020654.db2.gz	FWLYFCCYGFBSNI-LURJTMIESA-N	0	0	192.284	0.749	10	30		ACEERN
CCCN[C@H](C#N)CO[C@H]1CCOC1	82455199	572020689	/nfs/dbraw/zinc/02/06/89/572020689.db2.gz	ROSVRRZBWOOLCQ-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@](C)(C#N)CO[C@H]1CCOC1	82455236	572020740	/nfs/dbraw/zinc/02/07/40/572020740.db2.gz	PDQZTGPEWUIBLJ-DTWKUNHWSA-N	0	0	184.239	0.294	10	30		ACEERN
N#C[C@H](N)CCO[C@H]1CCOC1	82455184	572020841	/nfs/dbraw/zinc/02/08/41/572020841.db2.gz	LFWIUWQQBKTSDK-SFYZADRCSA-N	0	0	170.212	0.033	10	30		ACEERN
OCCCN=NC1CCCSC1	393465001	572020908	/nfs/dbraw/zinc/02/09/08/572020908.db2.gz	NSEGKIFIIXTOJZ-UHFFFAOYSA-N	0	0	188.296	0.841	10	30		ACEERN
CCCN[C@H](C#N)CO[C@@H]1CCOC1	82455197	572020912	/nfs/dbraw/zinc/02/09/12/572020912.db2.gz	ROSVRRZBWOOLCQ-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
CC(C)N[C@@H](C#N)CO[C@@H]1CCOC1	82455202	572020944	/nfs/dbraw/zinc/02/09/44/572020944.db2.gz	NNGOYITUDPTHGQ-VHSXEESVSA-N	0	0	198.266	0.682	10	30		ACEERN
CC(C)N[C@H](C#N)CO[C@@H]1CCOC1	82455201	572020980	/nfs/dbraw/zinc/02/09/80/572020980.db2.gz	NNGOYITUDPTHGQ-NXEZZACHSA-N	0	0	198.266	0.682	10	30		ACEERN
CN[C@](C)(C#N)CCO[C@H]1CCOC1	82455260	572021015	/nfs/dbraw/zinc/02/10/15/572021015.db2.gz	ARDWNACSTNNOJH-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
C[C@@](N)(C#N)CCCO[C@H]1CCOC1	82455212	572021038	/nfs/dbraw/zinc/02/10/38/572021038.db2.gz	CRVZBGCABGCKCR-UWVGGRQHSA-N	0	0	198.266	0.813	10	30		ACEERN
CCN[C@](C)(C#N)CO[C@@H]1CCOC1	82455237	572021121	/nfs/dbraw/zinc/02/11/21/572021121.db2.gz	WAEGUXBHJTTXTH-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
N#C[C@H](N)CCO[C@@H]1CCOC1	82455183	572021163	/nfs/dbraw/zinc/02/11/63/572021163.db2.gz	LFWIUWQQBKTSDK-HTQZYQBOSA-N	0	0	170.212	0.033	10	30		ACEERN
CCN[C@@](C)(C#N)CO[C@H]1CCOC1	82455240	572021255	/nfs/dbraw/zinc/02/12/55/572021255.db2.gz	WAEGUXBHJTTXTH-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
CCN[C@@H](C#N)CO[C@@H]1CCOC1	82455194	572021304	/nfs/dbraw/zinc/02/13/04/572021304.db2.gz	PORXLAJKWWHUJN-DTWKUNHWSA-N	0	0	184.239	0.294	10	30		ACEERN
CC(C)N[C@H](C#N)CO[C@H]1CCOC1	82455203	572021521	/nfs/dbraw/zinc/02/15/21/572021521.db2.gz	NNGOYITUDPTHGQ-ZJUUUORDSA-N	0	0	198.266	0.682	10	30		ACEERN
CO[C@@H](C=O)C[C@H](C)CC=O	238405635	572021589	/nfs/dbraw/zinc/02/15/89/572021589.db2.gz	QHJKFKWHTTWHBJ-HTQZYQBOSA-N	0	0	158.197	0.816	10	30		ACEERN
CN[C@@](C)(C#N)CCO[C@@H]1CCOC1	82455257	572021674	/nfs/dbraw/zinc/02/16/74/572021674.db2.gz	ARDWNACSTNNOJH-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@](C)(C#N)CO[C@H]1CCOC1	82455235	572021715	/nfs/dbraw/zinc/02/17/15/572021715.db2.gz	PDQZTGPEWUIBLJ-IUCAKERBSA-N	0	0	184.239	0.294	10	30		ACEERN
CCN[C@](C)(C#N)CO[C@H]1CCOC1	82455239	572021726	/nfs/dbraw/zinc/02/17/26/572021726.db2.gz	WAEGUXBHJTTXTH-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
N#C[C@@H](CO[C@@H]1CCOC1)NC1CC1	82455206	572021728	/nfs/dbraw/zinc/02/17/28/572021728.db2.gz	XGTFWDPIFPOQFF-VHSXEESVSA-N	0	0	196.250	0.436	10	30		ACEERN
C[C@@](N)(C#N)CCO[C@H]1CCOC1	82455256	572021749	/nfs/dbraw/zinc/02/17/49/572021749.db2.gz	CIMIRQGXKYZLGU-IUCAKERBSA-N	0	0	184.239	0.423	10	30		ACEERN
CCN1[C@@H](C)CCNC(=O)[C@H]1CC#N	250207163	572021780	/nfs/dbraw/zinc/02/17/80/572021780.db2.gz	CCMSCURRECNAIK-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C#CCN(CC)c1ncncc1CO	300888501	572021792	/nfs/dbraw/zinc/02/17/92/572021792.db2.gz	MGMNLZOUMDOIPD-UHFFFAOYSA-N	0	0	191.234	0.428	10	30		ACEERN
COCCNN=C[C@@H](C)OC	393462771	572021862	/nfs/dbraw/zinc/02/18/62/572021862.db2.gz	ANSXAYSSUIFGNC-SSDOTTSWSA-N	0	0	160.217	0.243	10	30		ACEERN
CCN[C@H](C#N)CO[C@H]1CCOC1	82455195	572021870	/nfs/dbraw/zinc/02/18/70/572021870.db2.gz	PORXLAJKWWHUJN-BDAKNGLRSA-N	0	0	184.239	0.294	10	30		ACEERN
C[C@](N)(C#N)CCO[C@H]1CCOC1	82455255	572021883	/nfs/dbraw/zinc/02/18/83/572021883.db2.gz	CIMIRQGXKYZLGU-DTWKUNHWSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@@](N)(C#N)CCO[C@@H]1CCOC1	82455254	572021902	/nfs/dbraw/zinc/02/19/02/572021902.db2.gz	CIMIRQGXKYZLGU-BDAKNGLRSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCN[C@@H](C#N)CO[C@@H]1CCOC1	82455198	572021981	/nfs/dbraw/zinc/02/19/81/572021981.db2.gz	ROSVRRZBWOOLCQ-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
C[C@](N)(C#N)CCO[C@@H]1CCOC1	82455253	572021999	/nfs/dbraw/zinc/02/19/99/572021999.db2.gz	CIMIRQGXKYZLGU-RKDXNWHRSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@@H](N)CCO[C@H]1CCOC1	82455182	572022307	/nfs/dbraw/zinc/02/23/07/572022307.db2.gz	LFWIUWQQBKTSDK-YUMQZZPRSA-N	0	0	170.212	0.033	10	30		ACEERN
CCN[C@@](C)(C#N)CO[C@@H]1CCOC1	82455238	572022237	/nfs/dbraw/zinc/02/22/37/572022237.db2.gz	WAEGUXBHJTTXTH-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@](C)(C#N)CCO[C@@H]1CCOC1	82455258	572022241	/nfs/dbraw/zinc/02/22/41/572022241.db2.gz	ARDWNACSTNNOJH-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
N#C[C@@H](CO[C@H]1CCOC1)NC1CC1	82455208	572022404	/nfs/dbraw/zinc/02/24/04/572022404.db2.gz	XGTFWDPIFPOQFF-UWVGGRQHSA-N	0	0	196.250	0.436	10	30		ACEERN
CCCN[C@@H](C#N)CO[C@H]1CCOC1	82455200	572022435	/nfs/dbraw/zinc/02/24/35/572022435.db2.gz	ROSVRRZBWOOLCQ-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
N#C[C@@H](N)CCO[C@@H]1CCOC1	82455181	572022527	/nfs/dbraw/zinc/02/25/27/572022527.db2.gz	LFWIUWQQBKTSDK-JGVFFNPUSA-N	0	0	170.212	0.033	10	30		ACEERN
COCCSCCC/C(N)=N/O	35321988	572022585	/nfs/dbraw/zinc/02/25/85/572022585.db2.gz	MLIJXALDKKHYQH-UHFFFAOYSA-N	0	0	192.284	0.893	10	30		ACEERN
CCN1[C@H](C)CCNC(=O)[C@H]1CC#N	250207168	572022648	/nfs/dbraw/zinc/02/26/48/572022648.db2.gz	CCMSCURRECNAIK-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
COCCSC[C@@H](C)/C(N)=N/O	35321985	572022876	/nfs/dbraw/zinc/02/28/76/572022876.db2.gz	FWLYFCCYGFBSNI-ZCFIWIBFSA-N	0	0	192.284	0.749	10	30		ACEERN
C#CCNCC(=O)OCCCC1CC1	711572783	572022990	/nfs/dbraw/zinc/02/29/90/572022990.db2.gz	JKWBIOKYLNOGKQ-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C[C@@H](S)CSC[C@H]([NH3+])C(=O)[O-]	238420388	572023590	/nfs/dbraw/zinc/02/35/90/572023590.db2.gz	OJPCKINPJIEBJN-UHNVWZDZSA-N	0	0	195.309	0.450	10	30		ACEERN
C=C[C@H](NN)[C@@]1(OCC)CCOC1	402147001	572023698	/nfs/dbraw/zinc/02/36/98/572023698.db2.gz	LWNVNXRWBOPWKG-DTWKUNHWSA-N	0	0	186.255	0.200	10	30		ACEERN
CCC[C@H](C#N)NC(=O)c1cn[nH]n1	82382567	572023814	/nfs/dbraw/zinc/02/38/14/572023814.db2.gz	FYUQPADXPBVXGM-ZCFIWIBFSA-N	0	0	193.210	0.227	10	30		ACEERN
C=CCNC(=O)c1cnn(CC)n1	393460021	572023815	/nfs/dbraw/zinc/02/38/15/572023815.db2.gz	LMCBIXNRISHGBY-UHFFFAOYSA-N	0	0	180.211	0.214	10	30		ACEERN
C[C@H](S)CSC[C@H]([NH3+])C(=O)[O-]	238470309	572023817	/nfs/dbraw/zinc/02/38/17/572023817.db2.gz	OJPCKINPJIEBJN-WHFBIAKZSA-N	0	0	195.309	0.450	10	30		ACEERN
C=CCN1CCC[NH2+][C@@H](CC(=O)[O-])C1	219680639	572023824	/nfs/dbraw/zinc/02/38/24/572023824.db2.gz	YQMWHTSNEZIMTI-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
C#C[C@H]([NH2+]C/C=C/C(=O)[O-])C(C)C	300889043	572024158	/nfs/dbraw/zinc/02/41/58/572024158.db2.gz	JRJQIJNYWHOFIA-CYNONHLPSA-N	0	0	181.235	0.875	10	30		ACEERN
C=C[C@H](NN)[C@]1(OCC)CCOC1	402147004	572023848	/nfs/dbraw/zinc/02/38/48/572023848.db2.gz	LWNVNXRWBOPWKG-IUCAKERBSA-N	0	0	186.255	0.200	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)c1cn[nH]n1	82382566	572023966	/nfs/dbraw/zinc/02/39/66/572023966.db2.gz	FYUQPADXPBVXGM-LURJTMIESA-N	0	0	193.210	0.227	10	30		ACEERN
C[C@H]1OCC(=O)[C@H]1CCCC=O	238495978	572024032	/nfs/dbraw/zinc/02/40/32/572024032.db2.gz	YWQNWOHVLHSVAY-SFYZADRCSA-N	0	0	170.208	0.960	10	30		ACEERN
C1CC1[NH+]1CCN(C[C@H]2CO2)CC1	42490256	572024080	/nfs/dbraw/zinc/02/40/80/572024080.db2.gz	RHTZFSVJIPAGRD-JTQLQIEISA-N	0	0	182.267	0.165	10	30		ACEERN
CN1CCO[C@H](C[NH2+]CCCC#N)C1	82463122	572024144	/nfs/dbraw/zinc/02/41/44/572024144.db2.gz	CNEUVRLABNMJTI-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
C=CCN1CC[N@@H+](C)C[C@H]1CC(=O)[O-]	219679491	572024280	/nfs/dbraw/zinc/02/42/80/572024280.db2.gz	XLOFJXXDBVQYTJ-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C=CCCC(=O)N[C@@H]1CCC(=O)NC1	82382691	572024409	/nfs/dbraw/zinc/02/44/09/572024409.db2.gz	TZFMWTYSRFIIPJ-MRVPVSSYSA-N	0	0	196.250	0.347	10	30		ACEERN
C=CC[NH2+]C[C@@H]1CN(C)CCO1	82463158	572024412	/nfs/dbraw/zinc/02/44/12/572024412.db2.gz	QYFXTGUTHXPDRE-SECBINFHSA-N	0	0	170.256	0.093	10	30		ACEERN
C=CCN1C[C@H](C)[NH2+]C[C@H]1CC(=O)[O-]	219678411	572024903	/nfs/dbraw/zinc/02/49/03/572024903.db2.gz	SOAPRJVLFWIRIE-DTWKUNHWSA-N	0	0	198.266	0.309	10	30		ACEERN
CN1CCO[C@@H](C[NH2+]CCCC#N)C1	82463123	572025151	/nfs/dbraw/zinc/02/51/51/572025151.db2.gz	CNEUVRLABNMJTI-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
C=CCN1[C@@H](C)C[NH2+]C[C@H]1CC(=O)[O-]	219677334	572025257	/nfs/dbraw/zinc/02/52/57/572025257.db2.gz	XVZXZWSCLQXQNI-DTWKUNHWSA-N	0	0	198.266	0.309	10	30		ACEERN
C=CC[C@H]1C(=O)C(=O)C2CC[C@@H](O)C21	14885758	572025364	/nfs/dbraw/zinc/02/53/64/572025364.db2.gz	WRTJJSJPZOTENC-YNEQXMIYSA-N	0	0	194.230	0.574	10	30		ACEERN
C=CC[NH2+]C[C@H]1CN(C)CCO1	82463160	572025461	/nfs/dbraw/zinc/02/54/61/572025461.db2.gz	QYFXTGUTHXPDRE-VIFPVBQESA-N	0	0	170.256	0.093	10	30		ACEERN
C=CCN1[C@@H](C)C[NH2+]C[C@@H]1CC(=O)[O-]	219677175	572025488	/nfs/dbraw/zinc/02/54/88/572025488.db2.gz	XVZXZWSCLQXQNI-IUCAKERBSA-N	0	0	198.266	0.309	10	30		ACEERN
CC[C@H](O)S	33605239	572025515	/nfs/dbraw/zinc/02/55/15/572025515.db2.gz	AEUVIXACNOXTBX-GSVOUGTGSA-N	0	0	92.163	0.645	10	30		ACEERN
C1CC1C[NH+]1CCN(C[C@@H]2CO2)CC1	42490257	572025547	/nfs/dbraw/zinc/02/55/47/572025547.db2.gz	NMYLBQUGACOZCF-LLVKDONJSA-N	0	0	196.294	0.413	10	30		ACEERN
CC(=O)CCn1cnc(C#N)n1	60060298	572025618	/nfs/dbraw/zinc/02/56/18/572025618.db2.gz	CXFIFNOFOUJNNF-UHFFFAOYSA-N	0	0	164.168	0.129	10	30		ACEERN
CC[C@@H](O)S	33605238	572025632	/nfs/dbraw/zinc/02/56/32/572025632.db2.gz	AEUVIXACNOXTBX-VKHMYHEASA-N	0	0	92.163	0.645	10	30		ACEERN
C=CC(=O)CCCS(C)(=O)=O	235007705	572025663	/nfs/dbraw/zinc/02/56/63/572025663.db2.gz	DAZMVMPHXQBVQM-UHFFFAOYSA-N	0	0	176.237	0.566	10	30		ACEERN
O=CC(CCCO)CCCO	238648606	572025738	/nfs/dbraw/zinc/02/57/38/572025738.db2.gz	IFPURAYULZERRO-UHFFFAOYSA-N	0	0	160.213	0.347	10	30		ACEERN
C=CCN1[C@@H](CC(=O)[O-])C[NH2+]C[C@H]1C	219677101	572025753	/nfs/dbraw/zinc/02/57/53/572025753.db2.gz	XVZXZWSCLQXQNI-BDAKNGLRSA-N	0	0	198.266	0.309	10	30		ACEERN
N#C[C@@H]1CCc2[nH][nH]c(=O)c2C1	75545662	572026554	/nfs/dbraw/zinc/02/65/54/572026554.db2.gz	AENXGQREUPMPHR-RXMQYKEDSA-N	0	0	163.180	0.744	10	30		ACEERN
C=CCS(=O)(=O)NCC(C)C	82404054	572026646	/nfs/dbraw/zinc/02/66/46/572026646.db2.gz	QNCGHOBQPQVEHC-UHFFFAOYSA-N	0	0	177.269	0.748	10	30		ACEERN
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N#C[C@@H](N)CCSc1cnccn1	82433494	572027426	/nfs/dbraw/zinc/02/74/26/572027426.db2.gz	FEAYAEVTKHEWTN-ZETCQYMHSA-N	0	0	194.263	0.810	10	30		ACEERN
CN[C@@H](C#N)CSc1cnccn1	82433499	572027455	/nfs/dbraw/zinc/02/74/55/572027455.db2.gz	PTHYVJTVOTUTAK-ZETCQYMHSA-N	0	0	194.263	0.680	10	30		ACEERN
N#C[C@H](N)CCSc1cnccn1	82433495	572027607	/nfs/dbraw/zinc/02/76/07/572027607.db2.gz	FEAYAEVTKHEWTN-SSDOTTSWSA-N	0	0	194.263	0.810	10	30		ACEERN
CN[C@H](C#N)CSc1cnccn1	82433498	572027760	/nfs/dbraw/zinc/02/77/60/572027760.db2.gz	PTHYVJTVOTUTAK-SSDOTTSWSA-N	0	0	194.263	0.680	10	30		ACEERN
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C=C(C)[C@H](NN)c1cc(OC)n(C)n1	300890329	572028538	/nfs/dbraw/zinc/02/85/38/572028538.db2.gz	BJGGYYREHPTYIM-VIFPVBQESA-N	0	0	196.254	0.509	10	30		ACEERN
C#CCCNCC(=O)OCC	82496915	572028755	/nfs/dbraw/zinc/02/87/55/572028755.db2.gz	IIQDWVLDQRXKAR-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
C=CCCC(=O)C[C@@H](O)C=O	238694893	572029027	/nfs/dbraw/zinc/02/90/27/572029027.db2.gz	IEHNUBKONFJVEQ-MRVPVSSYSA-N	0	0	156.181	0.472	10	30		ACEERN
C=C(C)[C@@H](NN)c1cc(OC)n(C)n1	300890328	572029058	/nfs/dbraw/zinc/02/90/58/572029058.db2.gz	BJGGYYREHPTYIM-SECBINFHSA-N	0	0	196.254	0.509	10	30		ACEERN
C=CCO[C@H](C(C)=O)C(=O)OC	238802318	572029893	/nfs/dbraw/zinc/02/98/93/572029893.db2.gz	NZJLZUBFMVGOFX-SSDOTTSWSA-N	0	0	172.180	0.320	10	30		ACEERN
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CC[C@H](C(=O)OC)[S@](=O)CC#N	526868507	572030692	/nfs/dbraw/zinc/03/06/92/572030692.db2.gz	QJIUQPHIFRNZJO-SREIQFSDSA-N	0	0	189.236	0.210	10	30		ACEERN
N#CCN(CC#N)CCCCO	35649689	572030837	/nfs/dbraw/zinc/03/08/37/572030837.db2.gz	LCSYORVBDKEOCX-UHFFFAOYSA-N	0	0	167.212	0.108	10	30		ACEERN
N#CC[S@](=O)CCF	526869447	572030930	/nfs/dbraw/zinc/03/09/30/572030930.db2.gz	MTFVGBYWKURHAA-MRVPVSSYSA-N	0	0	135.163	0.228	10	30		ACEERN
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N#CCCC[S@@](=O)CC#N	526869574	572031099	/nfs/dbraw/zinc/03/10/99/572031099.db2.gz	PXDMUGBYKZTICP-SNVBAGLBSA-N	0	0	156.210	0.562	10	30		ACEERN
C#CC[S@@](=O)CC(=O)OC(C)C	526848031	572031111	/nfs/dbraw/zinc/03/11/11/572031111.db2.gz	WREHKMMLXZYZNJ-GFCCVEGCSA-N	0	0	188.248	0.320	10	30		ACEERN
CC(=O)CC[S@](=O)CC#N	526869830	572031130	/nfs/dbraw/zinc/03/11/30/572031130.db2.gz	YBMQJMGFTICHEU-JTQLQIEISA-N	0	0	159.210	0.238	10	30		ACEERN
C=CCC[S@](=O)COC	526871448	572031141	/nfs/dbraw/zinc/03/11/41/572031141.db2.gz	DVHBJIWOCAQEHL-VIFPVBQESA-N	0	0	148.227	0.915	10	30		ACEERN
C=CCC[S@@](=O)COC	526871443	572031162	/nfs/dbraw/zinc/03/11/62/572031162.db2.gz	DVHBJIWOCAQEHL-SECBINFHSA-N	0	0	148.227	0.915	10	30		ACEERN
C#CC[S@@](=O)C(C)C	526869156	572031398	/nfs/dbraw/zinc/03/13/98/572031398.db2.gz	IORHTQPFHCVIBZ-MRVPVSSYSA-N	0	0	130.212	0.777	10	30		ACEERN
C[C@H]1C[C@@](C#N)(OCCCO)CCO1	235585881	572031371	/nfs/dbraw/zinc/03/13/71/572031371.db2.gz	UIEKUXYBLHEIQC-UWVGGRQHSA-N	0	0	199.250	0.847	10	30		ACEERN
C=CCC[S@](=O)CC#N	526869315	572031565	/nfs/dbraw/zinc/03/15/65/572031565.db2.gz	KHFGJPVQLPEDCO-VIFPVBQESA-N	0	0	143.211	0.835	10	30		ACEERN
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C#CC[S@](=O)C(C)C	526869157	572031712	/nfs/dbraw/zinc/03/17/12/572031712.db2.gz	IORHTQPFHCVIBZ-QMMMGPOBSA-N	0	0	130.212	0.777	10	30		ACEERN
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C=CCOC[C@H](CO)OCC	220029740	572031916	/nfs/dbraw/zinc/03/19/16/572031916.db2.gz	MFEDNGIKUHHXKQ-QMMMGPOBSA-N	0	0	160.213	0.586	10	30		ACEERN
CC(=O)CC[S@@](=O)CC#N	526869831	572031944	/nfs/dbraw/zinc/03/19/44/572031944.db2.gz	YBMQJMGFTICHEU-SNVBAGLBSA-N	0	0	159.210	0.238	10	30		ACEERN
COC(=O)CCC[S@@](=O)CC#N	526869034	572031982	/nfs/dbraw/zinc/03/19/82/572031982.db2.gz	FBMBNGIOKLLZAB-GFCCVEGCSA-N	0	0	189.236	0.212	10	30		ACEERN
C#CCCN[C@H](C)C(=O)OCC	82496984	572032131	/nfs/dbraw/zinc/03/21/31/572032131.db2.gz	HFKIYXNEOZKPMX-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=C(C)C[S@@](=O)COC	526871846	572032160	/nfs/dbraw/zinc/03/21/60/572032160.db2.gz	FOSWGILCXDBZCE-SECBINFHSA-N	0	0	148.227	0.915	10	30		ACEERN
CC[C@H](C(=O)OC)[S@@](=O)CC#N	526868504	572032188	/nfs/dbraw/zinc/03/21/88/572032188.db2.gz	QJIUQPHIFRNZJO-INWYIAFRSA-N	0	0	189.236	0.210	10	30		ACEERN
C#CC[S@](=O)CC(=O)OC(C)C	526848032	572032220	/nfs/dbraw/zinc/03/22/20/572032220.db2.gz	WREHKMMLXZYZNJ-LBPRGKRZSA-N	0	0	188.248	0.320	10	30		ACEERN
C#CCCN[C@H](C)C(=O)OC	82496983	572032239	/nfs/dbraw/zinc/03/22/39/572032239.db2.gz	AEEJTERFNGNHCH-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCCN[C@@H](C)C(=O)OCC	82496985	572032248	/nfs/dbraw/zinc/03/22/48/572032248.db2.gz	HFKIYXNEOZKPMX-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
N#CCCC[S@](=O)CC#N	526869573	572032257	/nfs/dbraw/zinc/03/22/57/572032257.db2.gz	PXDMUGBYKZTICP-JTQLQIEISA-N	0	0	156.210	0.562	10	30		ACEERN
CC(C)OC(=O)C[S@@](=O)CC#N	526845240	572032301	/nfs/dbraw/zinc/03/23/01/572032301.db2.gz	CTTDYNSRUOZCJV-LBPRGKRZSA-N	0	0	189.236	0.210	10	30		ACEERN
N#CC[S@@](=O)C(F)F	526868984	572032334	/nfs/dbraw/zinc/03/23/34/572032334.db2.gz	CFAZTAXDHGOFKS-MRVPVSSYSA-N	0	0	139.126	0.481	10	30		ACEERN
CC[C@@H](C(=O)OC)[S@](=O)CC#N	526868505	572032410	/nfs/dbraw/zinc/03/24/10/572032410.db2.gz	QJIUQPHIFRNZJO-PWCHPLFNSA-N	0	0	189.236	0.210	10	30		ACEERN
C=C(C)C[S@](=O)COC	526871848	572032470	/nfs/dbraw/zinc/03/24/70/572032470.db2.gz	FOSWGILCXDBZCE-VIFPVBQESA-N	0	0	148.227	0.915	10	30		ACEERN
N#CC[S@@](=O)CCF	526869448	572032587	/nfs/dbraw/zinc/03/25/87/572032587.db2.gz	MTFVGBYWKURHAA-QMMMGPOBSA-N	0	0	135.163	0.228	10	30		ACEERN
N#CC[S@](=O)C(F)F	526868985	572032644	/nfs/dbraw/zinc/03/26/44/572032644.db2.gz	CFAZTAXDHGOFKS-QMMMGPOBSA-N	0	0	139.126	0.481	10	30		ACEERN
C#CCCNCc1nc(C)no1	82496940	572032819	/nfs/dbraw/zinc/03/28/19/572032819.db2.gz	SVPHMVYCAWXLNK-UHFFFAOYSA-N	0	0	165.196	0.491	10	30		ACEERN
C=C(C)C[S@@](=O)[C@H](C)C(N)=O	526885849	572032935	/nfs/dbraw/zinc/03/29/35/572032935.db2.gz	VMDAAZQUCZDJBO-KSBSHMNSSA-N	0	0	175.253	0.185	10	30		ACEERN
C=C(C)C[S@@](=O)[C@@H](C)C(N)=O	526885851	572032999	/nfs/dbraw/zinc/03/29/99/572032999.db2.gz	VMDAAZQUCZDJBO-UPONEAKYSA-N	0	0	175.253	0.185	10	30		ACEERN
CC1=CC(=O)[C@@H]2C[C@@]1(O)[C@@]2(C)CO	15114102	572033001	/nfs/dbraw/zinc/03/30/01/572033001.db2.gz	CIEPDNLPNWUAJR-HGNGGELXSA-N	0	0	182.219	0.265	10	30		ACEERN
C=C(C)C[S@](=O)[C@H](CC)C(N)=O	526885991	572033134	/nfs/dbraw/zinc/03/31/34/572033134.db2.gz	WTMHPNBWTKPNHP-KRTXAFLBSA-N	0	0	189.280	0.575	10	30		ACEERN
C=C(C)C[S@](=O)[C@@H](CC)C(N)=O	526885992	572033199	/nfs/dbraw/zinc/03/31/99/572033199.db2.gz	WTMHPNBWTKPNHP-MADCSZMMSA-N	0	0	189.280	0.575	10	30		ACEERN
C=C(C)C[S@@](=O)[C@H](CC)C(N)=O	526885984	572033232	/nfs/dbraw/zinc/03/32/32/572033232.db2.gz	WTMHPNBWTKPNHP-JMCQJSRRSA-N	0	0	189.280	0.575	10	30		ACEERN
C=C(C)C[S@@](=O)[C@H](C)C(=O)OC	526883733	572033345	/nfs/dbraw/zinc/03/33/45/572033345.db2.gz	CTHIBSUBEJPALU-JMCQJSRRSA-N	0	0	190.264	0.873	10	30		ACEERN
C=C(C)C[S@@](=O)CC(C)=O	526883687	572033390	/nfs/dbraw/zinc/03/33/90/572033390.db2.gz	CKRQNRHZWAAHOT-SNVBAGLBSA-N	0	0	160.238	0.900	10	30		ACEERN
C=C(C)C[S@](=O)CC(=O)NC	526883889	572033437	/nfs/dbraw/zinc/03/34/37/572033437.db2.gz	FUFDLHJSDGRGJA-NSHDSACASA-N	0	0	175.253	0.057	10	30		ACEERN
CC1(C)CC(=O)N1CCOCCC#N	687776881	572033445	/nfs/dbraw/zinc/03/34/45/572033445.db2.gz	SIKLHYWJMVUGNG-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C=CCC[S@@](=O)CCO	526887550	572033480	/nfs/dbraw/zinc/03/34/80/572033480.db2.gz	ZGMDGODQOGNOIT-SECBINFHSA-N	0	0	148.227	0.304	10	30		ACEERN
C=C(C)C[S@@](=O)CCCC(N)=O	526883903	572033498	/nfs/dbraw/zinc/03/34/98/572033498.db2.gz	FUSKHAFAYMWYNZ-LBPRGKRZSA-N	0	0	189.280	0.577	10	30		ACEERN
C=C(C)C[S@](=O)CCCC(N)=O	526883900	572033501	/nfs/dbraw/zinc/03/35/01/572033501.db2.gz	FUSKHAFAYMWYNZ-GFCCVEGCSA-N	0	0	189.280	0.577	10	30		ACEERN
C#CC[S@@](=O)CC(=C)C	526884015	572033543	/nfs/dbraw/zinc/03/35/43/572033543.db2.gz	GNWHMASJGKDETF-SECBINFHSA-N	0	0	142.223	0.944	10	30		ACEERN
C=C(C)C[S@@](=O)[C@@H](C)C(=O)OC	526883734	572033640	/nfs/dbraw/zinc/03/36/40/572033640.db2.gz	CTHIBSUBEJPALU-JVXZTZIISA-N	0	0	190.264	0.873	10	30		ACEERN
COC1=CCO[C@](C)(OC)C1=O	15119323	572033643	/nfs/dbraw/zinc/03/36/43/572033643.db2.gz	LZDYFHFYJDDHCQ-QMMMGPOBSA-N	0	0	172.180	0.479	10	30		ACEERN
C=CCCC[N@@H+]1C[C@@H](O)C[C@H]1C(=O)[O-]	229084134	572033683	/nfs/dbraw/zinc/03/36/83/572033683.db2.gz	IBUATUGNCXGPTI-IUCAKERBSA-N	0	0	199.250	0.472	10	30		ACEERN
C=C(C)C[S@](=O)[C@@H](C)C(=O)OC	526883736	572033741	/nfs/dbraw/zinc/03/37/41/572033741.db2.gz	CTHIBSUBEJPALU-MADCSZMMSA-N	0	0	190.264	0.873	10	30		ACEERN
C=C(C)C[S@](=O)CCC(N)=O	526886039	572033785	/nfs/dbraw/zinc/03/37/85/572033785.db2.gz	XDKDMJKIGSFGEH-LLVKDONJSA-N	0	0	175.253	0.187	10	30		ACEERN
C=C(C)C[S@](=O)CC(C)=O	526883686	572033886	/nfs/dbraw/zinc/03/38/86/572033886.db2.gz	CKRQNRHZWAAHOT-JTQLQIEISA-N	0	0	160.238	0.900	10	30		ACEERN
C=C(C)C[S@@](=O)CC(=O)OCC	526884017	572033931	/nfs/dbraw/zinc/03/39/31/572033931.db2.gz	GTVLZTDQOTXCSN-GFCCVEGCSA-N	0	0	190.264	0.874	10	30		ACEERN
C=C(C)C[S@@](=O)CCCO	526884491	572034007	/nfs/dbraw/zinc/03/40/07/572034007.db2.gz	LJAOQIFBHSQOQO-JTQLQIEISA-N	0	0	162.254	0.694	10	30		ACEERN
C=C(C)C[S@](=O)CC(=O)OCC	526884018	572034011	/nfs/dbraw/zinc/03/40/11/572034011.db2.gz	GTVLZTDQOTXCSN-LBPRGKRZSA-N	0	0	190.264	0.874	10	30		ACEERN
C=C(C)C[S@@](=O)CC(=O)NC	526883888	572034048	/nfs/dbraw/zinc/03/40/48/572034048.db2.gz	FUFDLHJSDGRGJA-LLVKDONJSA-N	0	0	175.253	0.057	10	30		ACEERN
C=CCC[S@](=O)CCO	526887551	572034135	/nfs/dbraw/zinc/03/41/35/572034135.db2.gz	ZGMDGODQOGNOIT-VIFPVBQESA-N	0	0	148.227	0.304	10	30		ACEERN
C=C(C)C[S@](=O)[C@H](C)C(N)=O	526885845	572034147	/nfs/dbraw/zinc/03/41/47/572034147.db2.gz	VMDAAZQUCZDJBO-KBUNVGBDSA-N	0	0	175.253	0.185	10	30		ACEERN
C=C(C)C[S@](=O)[C@H](C)C(=O)OC	526883735	572034150	/nfs/dbraw/zinc/03/41/50/572034150.db2.gz	CTHIBSUBEJPALU-KRTXAFLBSA-N	0	0	190.264	0.873	10	30		ACEERN
N#CCCOCCN1CCSC1	687776882	572034312	/nfs/dbraw/zinc/03/43/12/572034312.db2.gz	UQVVAWBRAZNOQR-UHFFFAOYSA-N	0	0	186.280	0.923	10	30		ACEERN
C#CCO[C@](C)(CC#C)[C@H](O)CC#C	212881549	572034405	/nfs/dbraw/zinc/03/44/05/572034405.db2.gz	GWMXZEZVKVNGIY-VXGBXAGGSA-N	0	0	190.242	0.802	10	30		ACEERN
CN(C)c1noc([C@@H](N)CS)n1	687700989	572034454	/nfs/dbraw/zinc/03/44/54/572034454.db2.gz	AHIKSWBSWYAGRT-BYPYZUCNSA-N	0	0	188.256	0.065	10	30		ACEERN
C=C(C)C[S@@](=O)CCC(N)=O	526886040	572034486	/nfs/dbraw/zinc/03/44/86/572034486.db2.gz	XDKDMJKIGSFGEH-NSHDSACASA-N	0	0	175.253	0.187	10	30		ACEERN
C#CC[S@](=O)CC(=C)C	526884016	572034500	/nfs/dbraw/zinc/03/45/00/572034500.db2.gz	GNWHMASJGKDETF-VIFPVBQESA-N	0	0	142.223	0.944	10	30		ACEERN
C=C(C)C[S@](=O)[C@@H](C)C(N)=O	526885847	572034587	/nfs/dbraw/zinc/03/45/87/572034587.db2.gz	VMDAAZQUCZDJBO-KGFZYKRKSA-N	0	0	175.253	0.185	10	30		ACEERN
C=C(C)C[S@@](=O)CC(OC)OC	526885823	572034612	/nfs/dbraw/zinc/03/46/12/572034612.db2.gz	VHYOOWFRDINLFF-GFCCVEGCSA-N	0	0	192.280	0.930	10	30		ACEERN
C=C(C)C[S@](=O)CC(OC)OC	526885827	572034697	/nfs/dbraw/zinc/03/46/97/572034697.db2.gz	VHYOOWFRDINLFF-LBPRGKRZSA-N	0	0	192.280	0.930	10	30		ACEERN
C=C(C)C[S@@](=O)CC(=O)OC	526885340	572034846	/nfs/dbraw/zinc/03/48/46/572034846.db2.gz	RMWMNJGMOMREGB-LLVKDONJSA-N	0	0	176.237	0.484	10	30		ACEERN
C=C(C)C[S@](=O)CCCO	526884492	572034859	/nfs/dbraw/zinc/03/48/59/572034859.db2.gz	LJAOQIFBHSQOQO-SNVBAGLBSA-N	0	0	162.254	0.694	10	30		ACEERN
C=C(C)C[S@@](=O)[C@@H](CC)C(N)=O	526885990	572034938	/nfs/dbraw/zinc/03/49/38/572034938.db2.gz	WTMHPNBWTKPNHP-JVXZTZIISA-N	0	0	189.280	0.575	10	30		ACEERN
C=C(C)C[S@](=O)CC(=O)OC	526885341	572034900	/nfs/dbraw/zinc/03/49/00/572034900.db2.gz	RMWMNJGMOMREGB-NSHDSACASA-N	0	0	176.237	0.484	10	30		ACEERN
COC1=CCO[C@@](C)(OC)C1=O	15119322	572035311	/nfs/dbraw/zinc/03/53/11/572035311.db2.gz	LZDYFHFYJDDHCQ-MRVPVSSYSA-N	0	0	172.180	0.479	10	30		ACEERN
C=C(C[NH2+]CCCSC)C(=O)[O-]	235026530	572035325	/nfs/dbraw/zinc/03/53/25/572035325.db2.gz	KBFBDAJFJOFXOJ-UHFFFAOYSA-N	0	0	189.280	0.970	10	30		ACEERN
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CN(C)c1noc([C@H](N)CS)n1	687700996	572035375	/nfs/dbraw/zinc/03/53/75/572035375.db2.gz	AHIKSWBSWYAGRT-SCSAIBSYSA-N	0	0	188.256	0.065	10	30		ACEERN
O=CC/C=C/CC=O	33820551	572035994	/nfs/dbraw/zinc/03/59/94/572035994.db2.gz	ZDJQEPWXARFGAE-OWOJBTEDSA-N	0	0	112.128	0.721	10	30		ACEERN
C=CCC[S@](=O)CC(=O)NC	526890124	572035540	/nfs/dbraw/zinc/03/55/40/572035540.db2.gz	ZZMRBCWVCAXPGI-NSHDSACASA-N	0	0	175.253	0.057	10	30		ACEERN
C=CCN(C)c1nc(C)ncc1C[NH3+]	300900730	572035677	/nfs/dbraw/zinc/03/56/77/572035677.db2.gz	NOTLPLSXICRFOM-UHFFFAOYSA-N	0	0	192.266	0.866	10	30		ACEERN
CNC(=O)[C@H](C)N[C@H](C)CC#N	42562871	572035777	/nfs/dbraw/zinc/03/57/77/572035777.db2.gz	SPSXGOJAQXYCFM-RQJHMYQMSA-N	0	0	169.228	0.013	10	30		ACEERN
N#C[C@@H](N)COc1ccccc1CO	82505728	572036220	/nfs/dbraw/zinc/03/62/20/572036220.db2.gz	UHKGQFVKNDZEII-SECBINFHSA-N	0	0	192.218	0.409	10	30		ACEERN
CCC[C@H]1O[C@@H]1C=O	33835219	572036282	/nfs/dbraw/zinc/03/62/82/572036282.db2.gz	JHKVGIOBTDDGMJ-PHDIDXHHSA-N	0	0	114.144	0.753	10	30		ACEERN
CNC(=O)O/N=C1/COCCS1	33839140	572036898	/nfs/dbraw/zinc/03/68/98/572036898.db2.gz	NTSHLFYHHPXFKD-YVMONPNESA-N	0	0	190.224	0.419	10	30		ACEERN
COC(=O)C[C@H](C)N(C)CCC#N	35752042	572036900	/nfs/dbraw/zinc/03/69/00/572036900.db2.gz	OIZMYVPQGONMCF-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CC(=O)C=C(NC(C)C)N(C)C	33841790	572037038	/nfs/dbraw/zinc/03/70/38/572037038.db2.gz	MWDBNRBLHGUGEF-TWGQIWQCSA-N	0	0	170.256	0.976	10	30		ACEERN
COC(=O)C[C@H](C)N(CC#N)CC#N	35751836	572037064	/nfs/dbraw/zinc/03/70/64/572037064.db2.gz	YFKBJKGEWFJDFT-QMMMGPOBSA-N	0	0	195.222	0.287	10	30		ACEERN
C[C@H](CC(=O)[O-])[N@H+](C)CCC#N	35752039	572037322	/nfs/dbraw/zinc/03/73/22/572037322.db2.gz	DJMRRQJJDBTGIL-SSDOTTSWSA-N	0	0	170.212	0.695	10	30		ACEERN
CSc1nc(N)oc(=O)c1C#N	33836291	572037302	/nfs/dbraw/zinc/03/73/02/572037302.db2.gz	UOWFOHSDCUOIRV-UHFFFAOYSA-N	0	0	183.192	0.211	10	30		ACEERN
CC[C@@H]1NCCN(CCCC#N)C1=O	82476998	572038229	/nfs/dbraw/zinc/03/82/29/572038229.db2.gz	JYSFJVXRLGZQQJ-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CCC(=O)CCC=O	33834566	572037507	/nfs/dbraw/zinc/03/75/07/572037507.db2.gz	KKOFYQBBUSZDKJ-UHFFFAOYSA-N	0	0	114.144	0.945	10	30		ACEERN
C=C(C[NH2+][C@H]1CCO[C@@H](C)C1)C(=O)[O-]	235591418	572037525	/nfs/dbraw/zinc/03/75/25/572037525.db2.gz	MNJWLUTXYJPRMW-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
C=CCC(=O)N1CCNC(=O)[C@H]1CC	82476893	572037706	/nfs/dbraw/zinc/03/77/06/572037706.db2.gz	ZXKLYNMPARTVFS-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
CC1=CCO[C@@H](C=O)C1	33836172	572037952	/nfs/dbraw/zinc/03/79/52/572037952.db2.gz	XVOBRVYBCPPREW-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
CO/C(=C\C(C)=O)N(C)C	33840473	572038112	/nfs/dbraw/zinc/03/81/12/572038112.db2.gz	NHWSRAGFVDXRMH-ALCCZGGFSA-N	0	0	143.186	0.625	10	30		ACEERN
COC(=O)C[C@@H](C)N(CC#N)CC#N	35751838	572038123	/nfs/dbraw/zinc/03/81/23/572038123.db2.gz	YFKBJKGEWFJDFT-MRVPVSSYSA-N	0	0	195.222	0.287	10	30		ACEERN
COC(=O)C[C@@H](C)N(C)CCC#N	35752045	572038635	/nfs/dbraw/zinc/03/86/35/572038635.db2.gz	OIZMYVPQGONMCF-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
C=CCNCc1cc(OC)n(C)n1	300906513	572038743	/nfs/dbraw/zinc/03/87/43/572038743.db2.gz	DQVHAFYXNBTDPF-UHFFFAOYSA-N	0	0	181.239	0.704	10	30		ACEERN
Cc1cc(N)nc(NCCO)c1C#N	140757048	572039294	/nfs/dbraw/zinc/03/92/94/572039294.db2.gz	IRFWTMVNPVYTGW-UHFFFAOYSA-N	0	0	192.222	0.248	10	30		ACEERN
C=CC[C@H](NN)c1cc(OC)n(C)n1	300906536	572039588	/nfs/dbraw/zinc/03/95/88/572039588.db2.gz	DRYOTYSFRNEEAB-ZETCQYMHSA-N	0	0	196.254	0.509	10	30		ACEERN
C#CCCC[C@H](NN)[C@@H]1CCCO1	229107768	572039985	/nfs/dbraw/zinc/03/99/85/572039985.db2.gz	ILBYFWJWAORMGD-UWVGGRQHSA-N	0	0	182.267	0.801	10	30		ACEERN
NC(N)=NC(=O)Nc1ccc(N)cc1	33868286	572040221	/nfs/dbraw/zinc/04/02/21/572040221.db2.gz	DPELYXBUBYOXJW-UHFFFAOYSA-N	0	0	193.210	0.074	10	30		ACEERN
C=CCC(=O)N1CCNC(=O)[C@@H]1CC	82476894	572040916	/nfs/dbraw/zinc/04/09/16/572040916.db2.gz	ZXKLYNMPARTVFS-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C=C(C[NH2+]C[C@H](C)SC)C(=O)[O-]	235040248	572040928	/nfs/dbraw/zinc/04/09/28/572040928.db2.gz	NHEPTXFNTFIMBO-ZETCQYMHSA-N	0	0	189.280	0.968	10	30		ACEERN
Cc1ccccc1NC(=O)N=C(N)N	33857761	572040967	/nfs/dbraw/zinc/04/09/67/572040967.db2.gz	RJICNLNGQVRPDM-UHFFFAOYSA-N	0	0	192.222	0.800	10	30		ACEERN
C=C[C@H](C)ONC[C@@H](C)C(N)=O	400878018	572041406	/nfs/dbraw/zinc/04/14/06/572041406.db2.gz	CWOIPCQYFOZMHJ-RQJHMYQMSA-N	0	0	172.228	0.204	10	30		ACEERN
CC(C)(C)S(=O)(=O)NCCC#N	82527375	572041408	/nfs/dbraw/zinc/04/14/08/572041408.db2.gz	KDNYVDLHUOHIFH-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
C=C(C[NH2+]CCSC)C(=O)[O-]	235041364	572041269	/nfs/dbraw/zinc/04/12/69/572041269.db2.gz	IAKXNFSCRQMYDK-UHFFFAOYSA-N	0	0	175.253	0.580	10	30		ACEERN
C#CCN(CC#N)C(=O)n1ccnc1	300912782	572041290	/nfs/dbraw/zinc/04/12/90/572041290.db2.gz	YDAKBWQQZITLFW-UHFFFAOYSA-N	0	0	188.190	0.310	10	30		ACEERN
CCN(CC#N)C[C@@H]1CN(C)CCO1	82491923	572041302	/nfs/dbraw/zinc/04/13/02/572041302.db2.gz	JSGVYQHTXCUUSM-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
N[C@H](CS)c1nc(CC2CC2)no1	687701643	572041363	/nfs/dbraw/zinc/04/13/63/572041363.db2.gz	WACXTGNJJQZNFA-ZCFIWIBFSA-N	0	0	199.279	0.952	10	30		ACEERN
CCN(CC#N)C[C@H]1CN(C)CCO1	82491924	572041972	/nfs/dbraw/zinc/04/19/72/572041972.db2.gz	JSGVYQHTXCUUSM-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
CCN1CCO[C@@H](CN(C)CC#N)C1	82491921	572042051	/nfs/dbraw/zinc/04/20/51/572042051.db2.gz	XJYXZMMBKYLOKO-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
CC(C)N=NC(=N)c1cnccn1	15229063	572042083	/nfs/dbraw/zinc/04/20/83/572042083.db2.gz	DULOQJRFSCUXLJ-UHFFFAOYSA-N	0	0	177.211	0.578	10	30		ACEERN
CC(=O)NC[C@@H](C)S	33900934	572042139	/nfs/dbraw/zinc/04/21/39/572042139.db2.gz	NDALELRIQMWDOM-SCSAIBSYSA-N	0	0	133.216	0.441	10	30		ACEERN
C=C[C@@H](C)ONC[C@H](C)C(N)=O	400878016	572042313	/nfs/dbraw/zinc/04/23/13/572042313.db2.gz	CWOIPCQYFOZMHJ-NKWVEPMBSA-N	0	0	172.228	0.204	10	30		ACEERN
C#C[C@@H](C)NCc1cc(OC)n(C)n1	300913514	572042371	/nfs/dbraw/zinc/04/23/71/572042371.db2.gz	FSWDQGHIRJTHCT-MRVPVSSYSA-N	0	0	193.250	0.540	10	30		ACEERN
CCCOCCOC[C@H]1CO1	82528652	572042430	/nfs/dbraw/zinc/04/24/30/572042430.db2.gz	QWXPFAZREKWNPM-QMMMGPOBSA-N	0	0	160.213	0.828	10	30		ACEERN
C=C(C[NH2+]C[C@H]1C[C@@H]1C)C(=O)[O-]	235594018	572042529	/nfs/dbraw/zinc/04/25/29/572042529.db2.gz	YXDUNFZDISEOHV-POYBYMJQSA-N	0	0	169.224	0.873	10	30		ACEERN
C=C[C@@H](C)ONC[C@@H](C)C(N)=O	400878017	572042568	/nfs/dbraw/zinc/04/25/68/572042568.db2.gz	CWOIPCQYFOZMHJ-RNFRBKRXSA-N	0	0	172.228	0.204	10	30		ACEERN
NC(=O)NCC(=O)C=O	334138919	572042657	/nfs/dbraw/zinc/04/26/57/572042657.db2.gz	RRYDVAPFSJVQDH-YDRZDDSUSA-N	0	0	130.103	0.093	10	30		ACEERN
C[C@H](C=O)n1cc([N+](=O)[O-])ccc1=N	334138443	572042907	/nfs/dbraw/zinc/04/29/07/572042907.db2.gz	PDQDPKJVLDISFM-ZCFIWIBFSA-N	0	0	195.178	0.636	10	30		ACEERN
CC(=O)NC[C@H](C)S	33900933	572043021	/nfs/dbraw/zinc/04/30/21/572043021.db2.gz	NDALELRIQMWDOM-BYPYZUCNSA-N	0	0	133.216	0.441	10	30		ACEERN
C#CCN(CC#N)C(=O)NCCCC	300909563	572043045	/nfs/dbraw/zinc/04/30/45/572043045.db2.gz	XOXSBHZUWIRIGO-UHFFFAOYSA-N	0	0	193.250	0.955	10	30		ACEERN
CCN=C1NC(=O)[C@](C)([C@@H]2C[C@@H]2C)N1	334138514	572043143	/nfs/dbraw/zinc/04/31/43/572043143.db2.gz	CKAHEDBWQLTGJG-PJKMHFRUSA-N	0	0	195.266	0.496	10	30		ACEERN
CCN=C1NC(=O)[C@]2(C[C@H](C)[C@@H]2C)N1	334138358	572043255	/nfs/dbraw/zinc/04/32/55/572043255.db2.gz	RCEHTJUCYVCFOD-MHYGZLNHSA-N	0	0	195.266	0.496	10	30		ACEERN
CN1CCCC1=NC(N)=S	334138708	572043277	/nfs/dbraw/zinc/04/32/77/572043277.db2.gz	IZMBKQGWHVPDLD-UHFFFAOYSA-N	0	0	157.242	0.354	10	30		ACEERN
C[C@@H](C=O)n1cc([N+](=O)[O-])ccc1=N	334138442	572043413	/nfs/dbraw/zinc/04/34/13/572043413.db2.gz	PDQDPKJVLDISFM-LURJTMIESA-N	0	0	195.178	0.636	10	30		ACEERN
CCN1CCO[C@H](CN(C)CC#N)C1	82491920	572043524	/nfs/dbraw/zinc/04/35/24/572043524.db2.gz	XJYXZMMBKYLOKO-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
CN1CCCC1=NC(N)=O	334138705	572043543	/nfs/dbraw/zinc/04/35/43/572043543.db2.gz	BWDAAJACAIPHHK-UHFFFAOYSA-N	0	0	141.174	0.189	10	30		ACEERN
CCCOCCOC[C@@H]1CO1	82528651	572043582	/nfs/dbraw/zinc/04/35/82/572043582.db2.gz	QWXPFAZREKWNPM-MRVPVSSYSA-N	0	0	160.213	0.828	10	30		ACEERN
CCN=C1NC(=O)[C@]2(CC[C@@H]3C[C@@H]32)N1	334138573	572043794	/nfs/dbraw/zinc/04/37/94/572043794.db2.gz	HUROMMHVOQIVLD-MATHAZKKSA-N	0	0	193.250	0.250	10	30		ACEERN
CC(=O)[C@@H](C)C=NC(N)=O	334138564	572043798	/nfs/dbraw/zinc/04/37/98/572043798.db2.gz	WOIHEVLRTYZIMW-BYPYZUCNSA-N	0	0	142.158	0.361	10	30		ACEERN
CC(NC(N)=O)=C1CCOC1=O	334138791	572043825	/nfs/dbraw/zinc/04/38/25/572043825.db2.gz	SCUDRYOGTWFDOX-YFKPBYRVSA-N	0	0	170.168	0.089	10	30		ACEERN
CC(=O)N=C1C=S=C2C=CC=CN12	334138665	572043856	/nfs/dbraw/zinc/04/38/56/572043856.db2.gz	UBLSZTZBEREDES-UHFFFAOYSA-N	0	0	192.243	0.996	10	30		ACEERN
CN=C1NC(=O)[C@]2(CCC[C@@H]3C[C@@H]32)N1	334138775	572044000	/nfs/dbraw/zinc/04/40/00/572044000.db2.gz	CNJCOWMCCGSLBS-MATHAZKKSA-N	0	0	193.250	0.250	10	30		ACEERN
CCN=C1NC(=O)[C@]2(C[C@H](C)[C@H]2C)N1	334138366	572044694	/nfs/dbraw/zinc/04/46/94/572044694.db2.gz	RCEHTJUCYVCFOD-NYNCVSEMSA-N	0	0	195.266	0.496	10	30		ACEERN
CC(=O)[C@H](C)C=NC(N)=O	334138565	572044153	/nfs/dbraw/zinc/04/41/53/572044153.db2.gz	WOIHEVLRTYZIMW-SCSAIBSYSA-N	0	0	142.158	0.361	10	30		ACEERN
CS(=O)(=O)CCSC[C@H]1CO1	82514321	572044225	/nfs/dbraw/zinc/04/42/25/572044225.db2.gz	QYMNAERFEDMSKN-ZCFIWIBFSA-N	0	0	196.293	0.163	10	30		ACEERN
CN1CCC(=O)[C@@H](C#N)C1	33932441	572044245	/nfs/dbraw/zinc/04/42/45/572044245.db2.gz	KAUIYKXQTLOQLX-LURJTMIESA-N	0	0	138.170	0.031	10	30		ACEERN
CCCNC(N=N)NC1C[C@@H]2C[C@@H]2C1	334139278	572044263	/nfs/dbraw/zinc/04/42/63/572044263.db2.gz	DRBFSCLQAMQUBA-JVHMLUBASA-N	0	0	196.298	0.604	10	30		ACEERN
[N-]=[N+]=NC1=C2N=NN=C2N=C(N)C1	33941045	572044272	/nfs/dbraw/zinc/04/42/72/572044272.db2.gz	WCHOUZSZYQCRDV-UHFFFAOYSA-N	0	0	176.143	0.877	10	30		ACEERN
CCCOCCO[C@@H](C)/C(N)=N/O	82528715	572044365	/nfs/dbraw/zinc/04/43/65/572044365.db2.gz	UCSSADUPTFKQNO-ZETCQYMHSA-N	0	0	190.243	0.565	10	30		ACEERN
CCCOCCOC/C(N)=N/O	82528717	572044373	/nfs/dbraw/zinc/04/43/73/572044373.db2.gz	NBJDBSYRIKFMQV-UHFFFAOYSA-N	0	0	176.216	0.176	10	30		ACEERN
Cc1nn2c(C=NN)c(C)nc2s1	379377458	572044461	/nfs/dbraw/zinc/04/44/61/572044461.db2.gz	XSYUODYMVOJDBG-UHFFFAOYSA-N	0	0	195.251	0.700	10	30		ACEERN
CN1CCC(=O)[C@H](C#N)C1	33932440	572044482	/nfs/dbraw/zinc/04/44/82/572044482.db2.gz	KAUIYKXQTLOQLX-ZCFIWIBFSA-N	0	0	138.170	0.031	10	30		ACEERN
COC(CNC[C@@H](C)C#N)OC	82534756	572044553	/nfs/dbraw/zinc/04/45/53/572044553.db2.gz	JIOJSYYCMGEKIU-ZETCQYMHSA-N	0	0	172.228	0.355	10	30		ACEERN
CCCOCCOCC/C(N)=N/O	82528714	572044571	/nfs/dbraw/zinc/04/45/71/572044571.db2.gz	GZKINLAQLIKXAA-UHFFFAOYSA-N	0	0	190.243	0.566	10	30		ACEERN
C[C@@H]1COCCC1=Nn1cncn1	379379547	572044619	/nfs/dbraw/zinc/04/46/19/572044619.db2.gz	CCHQVDPYHSCAQZ-SSDOTTSWSA-N	0	0	180.211	0.539	10	30		ACEERN
CCN=C1NC(=O)[C@](C)([C@@H]2C[C@H]2C)N1	334138515	572044626	/nfs/dbraw/zinc/04/46/26/572044626.db2.gz	CKAHEDBWQLTGJG-XSSZXYGBSA-N	0	0	195.266	0.496	10	30		ACEERN
C[C@H]1CSC(=NC(N)=O)O1	334138941	572044668	/nfs/dbraw/zinc/04/46/68/572044668.db2.gz	CTCVOBVBRBVEFM-VKHMYHEASA-N	0	0	160.198	0.573	10	30		ACEERN
CC(C)NC(N=N)NC1C[C@@H]2C[C@@H]2C1	334139097	572044677	/nfs/dbraw/zinc/04/46/77/572044677.db2.gz	GPAUNPYYAHDGRH-JVHMLUBASA-N	0	0	196.298	0.602	10	30		ACEERN
CN1C(=O)C([N+]#N)=C([O-])C1(C)C	334138477	572044896	/nfs/dbraw/zinc/04/48/96/572044896.db2.gz	ZUZNRTHNTGANMI-UHFFFAOYSA-O	0	0	168.176	0.860	10	30		ACEERN
CCCC=NC(N)=O	334138562	572044771	/nfs/dbraw/zinc/04/47/71/572044771.db2.gz	KQJBVEVFNWGXMF-UHFFFAOYSA-N	0	0	114.148	0.936	10	30		ACEERN
CC(C)O[C@@H]1C=CC(=O)[C@H](CO)O1	207187278	572044851	/nfs/dbraw/zinc/04/48/51/572044851.db2.gz	NSPVEVLYMPFCCF-IUCAKERBSA-N	0	0	186.207	0.254	10	30		ACEERN
C[C@H]1COCCC1=Nn1cncn1	379379548	572044888	/nfs/dbraw/zinc/04/48/88/572044888.db2.gz	CCHQVDPYHSCAQZ-ZETCQYMHSA-N	0	0	180.211	0.539	10	30		ACEERN
CC(=NC(N)=O)C(C)=NC(N)=O	334138781	572044913	/nfs/dbraw/zinc/04/49/13/572044913.db2.gz	ZPVJFWFSWYBURG-UHFFFAOYSA-N	0	0	170.172	0.066	10	30		ACEERN
CNC(=S)NN=C1CCCN1C	334138474	572044973	/nfs/dbraw/zinc/04/49/73/572044973.db2.gz	XCNSKDUMAWFGDH-UHFFFAOYSA-N	0	0	186.284	0.119	10	30		ACEERN
CC(C)O[C@H]1C=CC(=O)[C@@H](CO)O1	207187365	572045029	/nfs/dbraw/zinc/04/50/29/572045029.db2.gz	NSPVEVLYMPFCCF-RKDXNWHRSA-N	0	0	186.207	0.254	10	30		ACEERN
CCCOCCOC[C@@H](N)C#N	82528882	572045015	/nfs/dbraw/zinc/04/50/15/572045015.db2.gz	DAAIUPMJENJRDH-QMMMGPOBSA-N	0	0	172.228	0.280	10	30		ACEERN
CCCOCCOCC[C@@H](N)C#N	82528892	572045020	/nfs/dbraw/zinc/04/50/20/572045020.db2.gz	WNUGYSNZQJZEEJ-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
Cn1[nH]ccc1=NN=CC1(F)CC1	379377974	572045033	/nfs/dbraw/zinc/04/50/33/572045033.db2.gz	ZPJYSHQDGRJQTE-UHFFFAOYSA-N	0	0	182.202	0.742	10	30		ACEERN
CC[C@H](CO)CS	33952617	572045173	/nfs/dbraw/zinc/04/51/73/572045173.db2.gz	WPGXWRDNSGSYBE-RXMQYKEDSA-N	0	0	120.217	0.935	10	30		ACEERN
COC(CN[C@H]1CCC[C@H]1C#N)OC	82534804	572045266	/nfs/dbraw/zinc/04/52/66/572045266.db2.gz	PGWPZRUMLGFPTN-IUCAKERBSA-N	0	0	198.266	0.887	10	30		ACEERN
CCCOCCO[C@H](C)/C(N)=N/O	82528716	572045345	/nfs/dbraw/zinc/04/53/45/572045345.db2.gz	UCSSADUPTFKQNO-SSDOTTSWSA-N	0	0	190.243	0.565	10	30		ACEERN
C=C[C@H](C)[C@H](O)CCO	196444875	572045442	/nfs/dbraw/zinc/04/54/42/572045442.db2.gz	YGAWZVRGCWPELW-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
C[C@H]1C[C@H](N(C)CC#N)CO1	401663774	572045451	/nfs/dbraw/zinc/04/54/51/572045451.db2.gz	NFIXPQRWRLUCGV-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)CC#N)CO1	401663767	572045516	/nfs/dbraw/zinc/04/55/16/572045516.db2.gz	NFIXPQRWRLUCGV-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
CCO/C=C\C(=O)C(OC)OC	212882261	572045586	/nfs/dbraw/zinc/04/55/86/572045586.db2.gz	ABFLYMKMOPWLDV-WAYWQWQTSA-N	0	0	174.196	0.725	10	30		ACEERN
CS(=O)(=O)CCSC[C@@H]1CO1	82514320	572045806	/nfs/dbraw/zinc/04/58/06/572045806.db2.gz	QYMNAERFEDMSKN-LURJTMIESA-N	0	0	196.293	0.163	10	30		ACEERN
COC(CN[C@@H]1CCC[C@@H]1C#N)OC	82534796	572045629	/nfs/dbraw/zinc/04/56/29/572045629.db2.gz	PGWPZRUMLGFPTN-RKDXNWHRSA-N	0	0	198.266	0.887	10	30		ACEERN
CCCOCCOC[C@H](N)C#N	82528881	572045635	/nfs/dbraw/zinc/04/56/35/572045635.db2.gz	DAAIUPMJENJRDH-MRVPVSSYSA-N	0	0	172.228	0.280	10	30		ACEERN
C#CC#CCCCO	207175341	572045671	/nfs/dbraw/zinc/04/56/71/572045671.db2.gz	FLOAMRNSRRMWJD-UHFFFAOYSA-N	0	0	108.140	0.396	10	30		ACEERN
CC(C)O[C@H]1C=CC(=O)[C@H](CO)O1	207187317	572045858	/nfs/dbraw/zinc/04/58/58/572045858.db2.gz	NSPVEVLYMPFCCF-DTWKUNHWSA-N	0	0	186.207	0.254	10	30		ACEERN
CCCOCCOC[C@](C)(N)C#N	82528889	572045766	/nfs/dbraw/zinc/04/57/66/572045766.db2.gz	GWHBGFOTVIBKJO-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
COC(CN[C@H]1CCC[C@@H]1C#N)OC	82534798	572045771	/nfs/dbraw/zinc/04/57/71/572045771.db2.gz	PGWPZRUMLGFPTN-BDAKNGLRSA-N	0	0	198.266	0.887	10	30		ACEERN
CCCOCCOC[C@@H](C#N)NC	82528871	572045969	/nfs/dbraw/zinc/04/59/69/572045969.db2.gz	ABSLHJFTHFLKKQ-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CC[C@@H](CO)CS	33952616	572045990	/nfs/dbraw/zinc/04/59/90/572045990.db2.gz	WPGXWRDNSGSYBE-YFKPBYRVSA-N	0	0	120.217	0.935	10	30		ACEERN
CCCOCCOC[C@H](C#N)NC	82528872	572046049	/nfs/dbraw/zinc/04/60/49/572046049.db2.gz	ABSLHJFTHFLKKQ-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CCCOCCOCC[C@H](N)C#N	82528891	572046181	/nfs/dbraw/zinc/04/61/81/572046181.db2.gz	WNUGYSNZQJZEEJ-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
CCCOCCOC[C@@](C)(N)C#N	82528890	572046192	/nfs/dbraw/zinc/04/61/92/572046192.db2.gz	GWHBGFOTVIBKJO-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
C[C@@H]1C[C@H](N(C)CC#N)CO1	401663771	572046309	/nfs/dbraw/zinc/04/63/09/572046309.db2.gz	NFIXPQRWRLUCGV-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
C#CCN(CC#N)C(=O)N1CCCC1	300919132	572046683	/nfs/dbraw/zinc/04/66/83/572046683.db2.gz	ZGHYNYDXJJEHKI-UHFFFAOYSA-N	0	0	191.234	0.661	10	30		ACEERN
C#CC[C@]1(O)C=CC(=O)C1	33992099	572046463	/nfs/dbraw/zinc/04/64/63/572046463.db2.gz	CNZGXYGHOQKZGR-QMMMGPOBSA-N	0	0	136.150	0.270	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCO[C@@H]1C)C(=O)[O-]	235606205	572046511	/nfs/dbraw/zinc/04/65/11/572046511.db2.gz	FWUZPBXXRMOISS-RKDXNWHRSA-N	0	0	199.250	0.642	10	30		ACEERN
CCC[C@](C)(S)[C@@H]([NH3+])C(=O)[O-]	34016903	572046670	/nfs/dbraw/zinc/04/66/70/572046670.db2.gz	LRABIOMLJGXUQM-FSPLSTOPSA-N	0	0	177.269	0.887	10	30		ACEERN
CCCC(=O)OCC=O	34016756	572047153	/nfs/dbraw/zinc/04/71/53/572047153.db2.gz	YEBNSRBQIIWQQC-UHFFFAOYSA-N	0	0	130.143	0.529	10	30		ACEERN
C=C(C)CO[N-]C(=O)[C@H](C)[NH2+]C1CC1	400883860	572046888	/nfs/dbraw/zinc/04/68/88/572046888.db2.gz	HPMXSQUJASOUOU-QMMMGPOBSA-N	0	0	198.266	0.751	10	30		ACEERN
c1nc(N=NCc2cscn2)n[nH]1	379382404	572046932	/nfs/dbraw/zinc/04/69/32/572046932.db2.gz	IUMFDYQCPUYLRJ-UHFFFAOYSA-N	0	0	194.223	0.707	10	30		ACEERN
O=CC[C@@H]1CCCCc2noc(=O)n21	33978617	572046978	/nfs/dbraw/zinc/04/69/78/572046978.db2.gz	KBOGIPOVWOZHGL-ZETCQYMHSA-N	0	0	196.206	0.693	10	30		ACEERN
CC(C)(O)/C=C\CC=O	218268342	572047146	/nfs/dbraw/zinc/04/71/46/572047146.db2.gz	FSCCMUVBVHWYIF-HYXAFXHYSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CCNCc1nc(CC)no1	82551643	572047225	/nfs/dbraw/zinc/04/72/25/572047225.db2.gz	ZARRXJULUYXULR-UHFFFAOYSA-N	0	0	167.212	0.908	10	30		ACEERN
CCC[C@@](C)(S)[C@H]([NH3+])C(=O)[O-]	34016902	572047464	/nfs/dbraw/zinc/04/74/64/572047464.db2.gz	LRABIOMLJGXUQM-IYSWYEEDSA-N	0	0	177.269	0.887	10	30		ACEERN
C[C@](S)(C1CC1)[C@H]([NH3+])C(=O)[O-]	33975272	572047478	/nfs/dbraw/zinc/04/74/78/572047478.db2.gz	JSFUVACXDBXYQT-VDTYLAMSSA-N	0	0	175.253	0.497	10	30		ACEERN
C[C@](S)(C1CC1)[C@@H]([NH3+])C(=O)[O-]	33975274	572047411	/nfs/dbraw/zinc/04/74/11/572047411.db2.gz	JSFUVACXDBXYQT-FSPLSTOPSA-N	0	0	175.253	0.497	10	30		ACEERN
C[C@@](S)(C1CC1)[C@H]([NH3+])C(=O)[O-]	33975271	572047512	/nfs/dbraw/zinc/04/75/12/572047512.db2.gz	JSFUVACXDBXYQT-IYSWYEEDSA-N	0	0	175.253	0.497	10	30		ACEERN
C#CCNCc1nc(CCC)no1	82551737	572047639	/nfs/dbraw/zinc/04/76/39/572047639.db2.gz	OPROLTSBFCKNDK-UHFFFAOYSA-N	0	0	179.223	0.745	10	30		ACEERN
C[C@H]1C[C@@H](N(C)CC#N)CO1	401663769	572047704	/nfs/dbraw/zinc/04/77/04/572047704.db2.gz	NFIXPQRWRLUCGV-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
NN=CC1CCC2(CC1)OCCO2	379382507	572047726	/nfs/dbraw/zinc/04/77/26/572047726.db2.gz	IZHXXJHJEXMHKA-UHFFFAOYSA-N	0	0	184.239	0.864	10	30		ACEERN
CCC[C@](C)(S)[C@H]([NH3+])C(=O)[O-]	34016901	572047854	/nfs/dbraw/zinc/04/78/54/572047854.db2.gz	LRABIOMLJGXUQM-VDTYLAMSSA-N	0	0	177.269	0.887	10	30		ACEERN
C[C@@H](/C(N)=N/O)C1(C)OCCO1	33975264	572048032	/nfs/dbraw/zinc/04/80/32/572048032.db2.gz	ZPSZQNQENGITQB-YFKPBYRVSA-N	0	0	174.200	0.132	10	30		ACEERN
C#CCNCc1nc(CC)no1	82551647	572048155	/nfs/dbraw/zinc/04/81/55/572048155.db2.gz	HHGCJFNUXNSDJD-UHFFFAOYSA-N	0	0	165.196	0.355	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H]1CC[C@H]1C(=O)[O-]	300010465	572048162	/nfs/dbraw/zinc/04/81/62/572048162.db2.gz	FWMZMXUVJDVRHZ-XLPZGREQSA-N	0	0	167.208	0.461	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H]([C@H](C)O)C1	235606810	572048203	/nfs/dbraw/zinc/04/82/03/572048203.db2.gz	NCGGCAVJOOTVNH-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
C[C@@](S)(C1CC1)[C@@H]([NH3+])C(=O)[O-]	33975273	572048253	/nfs/dbraw/zinc/04/82/53/572048253.db2.gz	JSFUVACXDBXYQT-CAHLUQPWSA-N	0	0	175.253	0.497	10	30		ACEERN
O=CC[C@H]1CCCCc2noc(=O)n21	33978616	572048406	/nfs/dbraw/zinc/04/84/06/572048406.db2.gz	KBOGIPOVWOZHGL-SSDOTTSWSA-N	0	0	196.206	0.693	10	30		ACEERN
C#CCNCc1nc(C(C)C)no1	82551646	572048564	/nfs/dbraw/zinc/04/85/64/572048564.db2.gz	DJOCGWSEAVZTAX-UHFFFAOYSA-N	0	0	179.223	0.916	10	30		ACEERN
C[C@H](/C(N)=N/O)C1(C)OCCO1	33975265	572048647	/nfs/dbraw/zinc/04/86/47/572048647.db2.gz	ZPSZQNQENGITQB-RXMQYKEDSA-N	0	0	174.200	0.132	10	30		ACEERN
C=C(C[NH2+]C[C@@H](C)SC)C(=O)[O-]	235075560	572048935	/nfs/dbraw/zinc/04/89/35/572048935.db2.gz	NHEPTXFNTFIMBO-SSDOTTSWSA-N	0	0	189.280	0.968	10	30		ACEERN
COCC(C)=NN[C@H](C)CC#N	393338991	572049193	/nfs/dbraw/zinc/04/91/93/572049193.db2.gz	ROBIIQAOALECRM-SSDOTTSWSA-N	0	0	169.228	0.900	10	30		ACEERN
CC/C=C\C(=O)c1nnnn1C	687887722	572049389	/nfs/dbraw/zinc/04/93/89/572049389.db2.gz	BENOSJXLWFYKPO-PLNGDYQASA-N	0	0	166.184	0.359	10	30		ACEERN
C=C[C@@H](O)[C@@H](C)C(=O)N(C)OC	214835118	572049393	/nfs/dbraw/zinc/04/93/93/572049393.db2.gz	WHGWTVNIYFHOSZ-RNFRBKRXSA-N	0	0	173.212	0.189	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1C[C@@H]1C)C(=O)[O-]	235608997	572049503	/nfs/dbraw/zinc/04/95/03/572049503.db2.gz	YXDUNFZDISEOHV-XPUUQOCRSA-N	0	0	169.224	0.873	10	30		ACEERN
C[C@](O)(C(N)=[NH+]N)c1ccccc1	34060867	572049831	/nfs/dbraw/zinc/04/98/31/572049831.db2.gz	BMWPGMAMJBUXEX-SECBINFHSA-N	0	0	179.223	0.125	10	30		ACEERN
C#CC[C@H](C)[NH2+]C/C=C/C(=O)[O-]	235075198	572050184	/nfs/dbraw/zinc/05/01/84/572050184.db2.gz	HZIWEGANDKBZLC-JQTRYQTASA-N	0	0	167.208	0.629	10	30		ACEERN
O=C1C=CC(=O)[C@H]2CC(CO)=CC[C@H]12	34061168	572050224	/nfs/dbraw/zinc/05/02/24/572050224.db2.gz	LTUIOIDATAGZMX-IUCAKERBSA-N	0	0	192.214	0.639	10	30		ACEERN
C/C(=N\[O-])[N+](=O)[O-]	34064456	572050264	/nfs/dbraw/zinc/05/02/64/572050264.db2.gz	KPPKPAWZDTYJCJ-NSCUHMNNSA-N	0	0	104.065	0.071	10	30		ACEERN
CN(C)S(=O)(=O)CCCS	34060949	572050488	/nfs/dbraw/zinc/05/04/88/572050488.db2.gz	LSRDSXUVBGDXQA-UHFFFAOYSA-N	0	0	183.298	0.198	10	30		ACEERN
CNC(=CC(C)=O)CCCO	218852428	572050549	/nfs/dbraw/zinc/05/05/49/572050549.db2.gz	SVFJDFOUPRILBB-SOFGYWHQSA-N	0	0	157.213	0.451	10	30		ACEERN
COCC(C)=NN[C@@H](C)CC#N	393338992	572050557	/nfs/dbraw/zinc/05/05/57/572050557.db2.gz	ROBIIQAOALECRM-ZETCQYMHSA-N	0	0	169.228	0.900	10	30		ACEERN
C[C@@H](CC#N)NCc1cccnn1	235075364	572050664	/nfs/dbraw/zinc/05/06/64/572050664.db2.gz	FPZKZNMVNODWCO-QMMMGPOBSA-N	0	0	176.223	0.868	10	30		ACEERN
C=C(C[NH2+][C@H](C)CSC)C(=O)[O-]	235071086	572050742	/nfs/dbraw/zinc/05/07/42/572050742.db2.gz	CFNMJFJNLKHVDV-SSDOTTSWSA-N	0	0	189.280	0.968	10	30		ACEERN
C[C@@](O)(C(N)=[NH+]N)c1ccccc1	34060868	572050768	/nfs/dbraw/zinc/05/07/68/572050768.db2.gz	BMWPGMAMJBUXEX-VIFPVBQESA-N	0	0	179.223	0.125	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)CC#C	235069288	572050992	/nfs/dbraw/zinc/05/09/92/572050992.db2.gz	LEHFNKKJYZIXNQ-VIFPVBQESA-N	0	0	163.220	0.928	10	30		ACEERN
C=CC[C@H](C)[NH2+]C[C@@H](O)CC(=O)[O-]	235069308	572051137	/nfs/dbraw/zinc/05/11/37/572051137.db2.gz	ICESJQNDOCKDSY-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
CCOC(=O)[C@@H]1[C@H]2C=CC(=O)[C@H]21	34027371	572051321	/nfs/dbraw/zinc/05/13/21/572051321.db2.gz	TZVQBYHSMYCVGA-APQOSEDMSA-N	0	0	166.176	0.551	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1OCC[C@@H]1C	234040007	572051322	/nfs/dbraw/zinc/05/13/22/572051322.db2.gz	JILFVHWUYGLVJM-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C=CC[C@H](C)NCc1nnn(C)n1	235072311	572051416	/nfs/dbraw/zinc/05/14/16/572051416.db2.gz	DUXAVWNWBSFJBS-ZETCQYMHSA-N	0	0	181.243	0.264	10	30		ACEERN
CC1=CC(=O)C=C(C)S1(=O)=O	34060732	572051420	/nfs/dbraw/zinc/05/14/20/572051420.db2.gz	HXCINNFUPDXMTI-UHFFFAOYSA-N	0	0	172.205	0.792	10	30		ACEERN
C=CC[C@H](C)[NH2+]C[C@H](O)CC(=O)[O-]	235069965	572051430	/nfs/dbraw/zinc/05/14/30/572051430.db2.gz	ICESJQNDOCKDSY-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
N/C(CCSc1ccncn1)=N\O	82535469	572051599	/nfs/dbraw/zinc/05/15/99/572051599.db2.gz	QYPXQKHYPBOBRU-UHFFFAOYSA-N	0	0	198.251	0.705	10	30		ACEERN
O=C1C=C(N2CCCC2)CC[C@@H]1CO	34076351	572051678	/nfs/dbraw/zinc/05/16/78/572051678.db2.gz	JILCCEBZJBKRMU-SECBINFHSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CC[C@H](C)[NH2+]CC(=C)C(=O)[O-]	235075617	572051691	/nfs/dbraw/zinc/05/16/91/572051691.db2.gz	AUXATNSQKBOCOF-QMMMGPOBSA-N	0	0	167.208	0.629	10	30		ACEERN
COC(=O)C(=O)C1=CCCC1	34075570	572051798	/nfs/dbraw/zinc/05/17/98/572051798.db2.gz	IIYLDLIABDPBQA-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
CCOCCN(CC)CC=O	82537403	572051886	/nfs/dbraw/zinc/05/18/86/572051886.db2.gz	OTUZDSZVVQIHGO-UHFFFAOYSA-N	0	0	159.229	0.544	10	30		ACEERN
N#C[C@H](N)CCSc1ccncn1	82536041	572052001	/nfs/dbraw/zinc/05/20/01/572052001.db2.gz	AKVMRXZWSUUMQD-SSDOTTSWSA-N	0	0	194.263	0.810	10	30		ACEERN
CCOCCN(CC)C[C@H](N)C#N	82537753	572052071	/nfs/dbraw/zinc/05/20/71/572052071.db2.gz	HSCWLOHLBDMYFR-SECBINFHSA-N	0	0	185.271	0.196	10	30		ACEERN
C=C[C@@H](O)CC=O	34077962	572052335	/nfs/dbraw/zinc/05/23/35/572052335.db2.gz	YVCNXMGONDDLBG-RXMQYKEDSA-N	0	0	100.117	0.122	10	30		ACEERN
C#CC[C@H](C)NCc1nnc(C)o1	235080016	572052147	/nfs/dbraw/zinc/05/21/47/572052147.db2.gz	WFSZWHZYGOMWJI-ZETCQYMHSA-N	0	0	179.223	0.879	10	30		ACEERN
CN[C@H](C#N)CSc1ccncn1	82536042	572052178	/nfs/dbraw/zinc/05/21/78/572052178.db2.gz	WXOPBYHNUCJDTR-SSDOTTSWSA-N	0	0	194.263	0.680	10	30		ACEERN
C#CC[C@H](C)NCc1noc(C)n1	235080109	572052372	/nfs/dbraw/zinc/05/23/72/572052372.db2.gz	RPVILQNTVXZJKV-ZETCQYMHSA-N	0	0	179.223	0.879	10	30		ACEERN
C=C[C@H](O)CC=O	34077961	572052441	/nfs/dbraw/zinc/05/24/41/572052441.db2.gz	YVCNXMGONDDLBG-YFKPBYRVSA-N	0	0	100.117	0.122	10	30		ACEERN
CNC1=CC(O)=C(C(=O)OC)CC1	34076062	572052472	/nfs/dbraw/zinc/05/24/72/572052472.db2.gz	BZVSINNGVHQQQM-ZETCQYMHSA-N	0	0	183.207	0.242	10	30		ACEERN
CNC(=O)On1cc(Cl)cn1	34087335	572052493	/nfs/dbraw/zinc/05/24/93/572052493.db2.gz	PGTBUANGPOFXCO-UHFFFAOYSA-N	0	0	175.575	0.305	10	30		ACEERN
CCOCCN(CC)C[C@](C)(N)C#N	82537735	572052516	/nfs/dbraw/zinc/05/25/16/572052516.db2.gz	NOUYNCJDTSNKGG-SNVBAGLBSA-N	0	0	199.298	0.586	10	30		ACEERN
COc1ccccc1/C=N/N	34085616	572052622	/nfs/dbraw/zinc/05/26/22/572052622.db2.gz	XLOZOUGWDUZKOI-UXBLZVDNSA-N	0	0	150.181	0.988	10	30		ACEERN
C[C@H]1C(=O)C=C[C@@]1(C)O	34078064	572052713	/nfs/dbraw/zinc/05/27/13/572052713.db2.gz	KUZRPQHDPJDXAZ-CAHLUQPWSA-N	0	0	126.155	0.512	10	30		ACEERN
C#C[C@H](CCC)N[C@@H](C)C(=O)OC	233358230	572052754	/nfs/dbraw/zinc/05/27/54/572052754.db2.gz	RZIFJXAUPVBOJM-DTWKUNHWSA-N	0	0	183.251	0.939	10	30		ACEERN
CCOCCN(CC)C[C@H](C#N)NC	82537763	572052813	/nfs/dbraw/zinc/05/28/13/572052813.db2.gz	ZFFBLZLATIPFDZ-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)CCO	235080074	572053095	/nfs/dbraw/zinc/05/30/95/572053095.db2.gz	XXZLJKDVAHYMCD-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
COC1=CC(=O)C[C@H](CO)C1	34075586	572052882	/nfs/dbraw/zinc/05/28/82/572052882.db2.gz	XCTDHNSTCCJCRB-LURJTMIESA-N	0	0	156.181	0.488	10	30		ACEERN
CC[C@@](C=O)(CO)COC	34072018	572052893	/nfs/dbraw/zinc/05/28/93/572052893.db2.gz	ZQFMZIQSKBRURP-SSDOTTSWSA-N	0	0	146.186	0.220	10	30		ACEERN
C[C@@H]1C(=O)C=C[C@]1(C)O	34078065	572052957	/nfs/dbraw/zinc/05/29/57/572052957.db2.gz	KUZRPQHDPJDXAZ-VDTYLAMSSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@@H]1[C@@H](C=O)CCC12OCCO2	34075779	572053172	/nfs/dbraw/zinc/05/31/72/572053172.db2.gz	PHCZMSZPOCVBJL-HTQZYQBOSA-N	0	0	170.208	0.975	10	30		ACEERN
C=C1[C@H]2C=C[C@@H](O)[C@@H]12	34085655	572053182	/nfs/dbraw/zinc/05/31/82/572053182.db2.gz	FXSORCRBPCSIJM-QYNIQEEDSA-N	0	0	108.140	0.719	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@@H]1CC[C@@H]1C(=O)[O-]	235082281	572053192	/nfs/dbraw/zinc/05/31/92/572053192.db2.gz	BHURISIHONZFSE-XHNCKOQMSA-N	0	0	181.235	0.851	10	30		ACEERN
C[C@H]1O[C@@]1(C)C=O	34075350	572053203	/nfs/dbraw/zinc/05/32/03/572053203.db2.gz	QNGSMNKKKBGYJJ-UHNVWZDZSA-N	0	0	100.117	0.363	10	30		ACEERN
O=C1C=C(N2CCCC2)CC[C@H]1CO	34076350	572053269	/nfs/dbraw/zinc/05/32/69/572053269.db2.gz	JILCCEBZJBKRMU-VIFPVBQESA-N	0	0	195.262	0.938	10	30		ACEERN
CC#CCO[C@H](C)/C=C\CO	219338120	572053313	/nfs/dbraw/zinc/05/33/13/572053313.db2.gz	HGLKGSUOLCZACU-SSJHQANKSA-N	0	0	154.209	0.963	10	30		ACEERN
Cn1cnc(C#N)c1[N+](=O)[O-]	34086247	572053372	/nfs/dbraw/zinc/05/33/72/572053372.db2.gz	RKXIEQSGJROXJC-UHFFFAOYSA-N	0	0	152.113	0.200	10	30		ACEERN
N#C[C@@H](N)CCSc1ccncn1	82536039	572053407	/nfs/dbraw/zinc/05/34/07/572053407.db2.gz	AKVMRXZWSUUMQD-ZETCQYMHSA-N	0	0	194.263	0.810	10	30		ACEERN
CNC1=CC(O)=C(C(=O)OC)CC1	34076061	572053512	/nfs/dbraw/zinc/05/35/12/572053512.db2.gz	BZVSINNGVHQQQM-SSDOTTSWSA-N	0	0	183.207	0.242	10	30		ACEERN
C[C@@H]1C(=O)C=C[C@@]1(C)O	34078063	572053546	/nfs/dbraw/zinc/05/35/46/572053546.db2.gz	KUZRPQHDPJDXAZ-IYSWYEEDSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@@H](CCO)NC(=O)CCS	235080284	572053552	/nfs/dbraw/zinc/05/35/52/572053552.db2.gz	VGXZAJHCOCVCQJ-LURJTMIESA-N	0	0	177.269	0.193	10	30		ACEERN
C#CCCNCc1noc(C)n1	235842912	572053678	/nfs/dbraw/zinc/05/36/78/572053678.db2.gz	BHHDVGYETHYKDS-UHFFFAOYSA-N	0	0	165.196	0.491	10	30		ACEERN
CN[C@@H](C#N)CSc1ccncn1	82536044	572053703	/nfs/dbraw/zinc/05/37/03/572053703.db2.gz	WXOPBYHNUCJDTR-ZETCQYMHSA-N	0	0	194.263	0.680	10	30		ACEERN
C[C@H]1C(=O)C=C[C@]1(C)O	34078066	572053730	/nfs/dbraw/zinc/05/37/30/572053730.db2.gz	KUZRPQHDPJDXAZ-FSPLSTOPSA-N	0	0	126.155	0.512	10	30		ACEERN
O=C([O-])C[S+]1CCCC1	34079624	572053862	/nfs/dbraw/zinc/05/38/62/572053862.db2.gz	ZVUUOTOGVKIGSW-UHFFFAOYSA-O	0	0	147.219	0.483	10	30		ACEERN
CCOCCN(CC)C[C@@H](C#N)NC	82537762	572053935	/nfs/dbraw/zinc/05/39/35/572053935.db2.gz	ZFFBLZLATIPFDZ-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCOCCN(CC)C[C@@](C)(N)C#N	82537737	572054014	/nfs/dbraw/zinc/05/40/14/572054014.db2.gz	NOUYNCJDTSNKGG-JTQLQIEISA-N	0	0	199.298	0.586	10	30		ACEERN
CCOCCN(CC)C[C@@H](N)C#N	82537754	572054050	/nfs/dbraw/zinc/05/40/50/572054050.db2.gz	HSCWLOHLBDMYFR-VIFPVBQESA-N	0	0	185.271	0.196	10	30		ACEERN
CC(C)N=NC(=N)C(C)(C)O	34115362	572054136	/nfs/dbraw/zinc/05/41/36/572054136.db2.gz	MFYCROCGYIICRX-UHFFFAOYSA-N	0	0	157.217	0.510	10	30		ACEERN
C[C@@H](O)C(C#N)C#N	34109716	572054401	/nfs/dbraw/zinc/05/44/01/572054401.db2.gz	WFYXSFDLRZCDNK-SCSAIBSYSA-N	0	0	110.116	0.031	10	30		ACEERN
C[C@@H](CC#N)Cc1nc(C(N)=O)no1	235087925	572054468	/nfs/dbraw/zinc/05/44/68/572054468.db2.gz	AQJFXHAPSREYLM-YFKPBYRVSA-N	0	0	194.194	0.261	10	30		ACEERN
C/N=C/C(C)=O	34108035	572054830	/nfs/dbraw/zinc/05/48/30/572054830.db2.gz	SPZUUELXBLTYDD-HWKANZROSA-N	0	0	85.106	0.276	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@](C)([NH3+])CC	400892358	572055121	/nfs/dbraw/zinc/05/51/21/572055121.db2.gz	MEHLGFAOTPJAAK-VXNVDRBHSA-N	0	0	186.255	0.736	10	30		ACEERN
OCC#CC=C1C2C3C2C2C1C32	196447063	572055336	/nfs/dbraw/zinc/05/53/36/572055336.db2.gz	ROMZEGUAMNKTKX-UHFFFAOYSA-N	0	0	158.200	0.660	10	30		ACEERN
CC(=O)C=C1NC(C)(C)CO1	34099901	572055417	/nfs/dbraw/zinc/05/54/17/572055417.db2.gz	KLYKJYOFQUPQNG-QPJJXVBHSA-N	0	0	155.197	0.815	10	30		ACEERN
C[C@H](O)C(C#N)C#N	34109714	572056024	/nfs/dbraw/zinc/05/60/24/572056024.db2.gz	WFYXSFDLRZCDNK-BYPYZUCNSA-N	0	0	110.116	0.031	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@@](C)([NH3+])CC	400892355	572056055	/nfs/dbraw/zinc/05/60/55/572056055.db2.gz	MEHLGFAOTPJAAK-APPZFPTMSA-N	0	0	186.255	0.736	10	30		ACEERN
C[C@@H](CC#N)Cc1nc(CCO)no1	235088268	572056189	/nfs/dbraw/zinc/05/61/89/572056189.db2.gz	GJEXDQZRPMGIOK-ZETCQYMHSA-N	0	0	195.222	0.697	10	30		ACEERN
C=C[C@H](C)O[N-]C(=O)[C@@](C)([NH3+])CC	400892356	572056295	/nfs/dbraw/zinc/05/62/95/572056295.db2.gz	MEHLGFAOTPJAAK-CBAPKCEASA-N	0	0	186.255	0.736	10	30		ACEERN
C=C(C[NH2+][C@@H](C)CCCO)C(=O)[O-]	235090080	572056368	/nfs/dbraw/zinc/05/63/68/572056368.db2.gz	AADSIJQLCSNRIP-QMMMGPOBSA-N	0	0	187.239	0.378	10	30		ACEERN
CC[S+](CC)CC(=O)[O-]	34133580	572056753	/nfs/dbraw/zinc/05/67/53/572056753.db2.gz	GPYGSOMEDKIZFT-UHFFFAOYSA-O	0	0	149.235	0.729	10	30		ACEERN
CC1=CC(=O)C[C@@]1(C)CO	34128643	572056799	/nfs/dbraw/zinc/05/67/99/572056799.db2.gz	YOBZGQQQXGZVAW-QMMMGPOBSA-N	0	0	140.182	0.904	10	30		ACEERN
CN1C=CC(=O)C1	34140172	572056900	/nfs/dbraw/zinc/05/69/00/572056900.db2.gz	OFKCMFHRODHIGA-UHFFFAOYSA-N	0	0	97.117	0.015	10	30		ACEERN
C#CCC1=C[C@@H](OC(C)=O)CC1=O	34131893	572056917	/nfs/dbraw/zinc/05/69/17/572056917.db2.gz	KEWXPIULBFTIJE-SECBINFHSA-N	0	0	178.187	0.841	10	30		ACEERN
O=C[C@H]1CCCO[C@@]1(O)C(F)(F)F	34129550	572057014	/nfs/dbraw/zinc/05/70/14/572057014.db2.gz	CAJKDNAJUSEKDA-PHDIDXHHSA-N	0	0	198.140	0.863	10	30		ACEERN
CC1=C(C)[C@H](CO)CC1=O	34128662	572057224	/nfs/dbraw/zinc/05/72/24/572057224.db2.gz	AHECJDIJNYMOKK-ZETCQYMHSA-N	0	0	140.182	0.904	10	30		ACEERN
COC(OC)[C@H](C)CC=O	34130174	572057437	/nfs/dbraw/zinc/05/74/37/572057437.db2.gz	BGTHDKVYMGJEIA-ZCFIWIBFSA-N	0	0	146.186	0.830	10	30		ACEERN
C[C@H](CSCCO)/C(N)=N/O	36336137	572057605	/nfs/dbraw/zinc/05/76/05/572057605.db2.gz	BZLSPPXMTLTLOM-RXMQYKEDSA-N	0	0	178.257	0.094	10	30		ACEERN
CC[C@H](C/C(N)=N/O)n1cncn1	36678500	572057620	/nfs/dbraw/zinc/05/76/20/572057620.db2.gz	CARZAJGFWHCIBM-ZCFIWIBFSA-N	0	0	183.215	0.366	10	30		ACEERN
CC[C@@H](C/C(N)=N/O)SCCO	36336134	572057658	/nfs/dbraw/zinc/05/76/58/572057658.db2.gz	CNBDVYMWVDSBMH-LURJTMIESA-N	0	0	192.284	0.627	10	30		ACEERN
CC1=CC(=O)C[C@]1(C)CO	34128645	572057659	/nfs/dbraw/zinc/05/76/59/572057659.db2.gz	YOBZGQQQXGZVAW-MRVPVSSYSA-N	0	0	140.182	0.904	10	30		ACEERN
CC1=CC(=O)[C@H](C)[C@H]1CO	34128646	572057686	/nfs/dbraw/zinc/05/76/86/572057686.db2.gz	YSLSNFXFJVFBGS-RQJHMYQMSA-N	0	0	140.182	0.760	10	30		ACEERN
O=C[C@@H]1CCCO[C@@]1(O)C(F)(F)F	34129552	572057790	/nfs/dbraw/zinc/05/77/90/572057790.db2.gz	CAJKDNAJUSEKDA-NTSWFWBYSA-N	0	0	198.140	0.863	10	30		ACEERN
O=C[C@H]1CCCO[C@]1(O)C(F)(F)F	34129554	572057842	/nfs/dbraw/zinc/05/78/42/572057842.db2.gz	CAJKDNAJUSEKDA-RITPCOANSA-N	0	0	198.140	0.863	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@H]1CO	34128651	572058018	/nfs/dbraw/zinc/05/80/18/572058018.db2.gz	YSLSNFXFJVFBGS-BQBZGAKWSA-N	0	0	140.182	0.760	10	30		ACEERN
C=C[C@H]1C[C@H](CO)O1	196448132	572058024	/nfs/dbraw/zinc/05/80/24/572058024.db2.gz	WVDZMUMGPAZRNF-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
N/C(CCCSCCO)=N\O	36336131	572058027	/nfs/dbraw/zinc/05/80/27/572058027.db2.gz	OHQYYARGJQEDLO-UHFFFAOYSA-N	0	0	178.257	0.239	10	30		ACEERN
O=C[C@@H]1CCCO[C@]1(O)C(F)(F)F	34129556	572058179	/nfs/dbraw/zinc/05/81/79/572058179.db2.gz	CAJKDNAJUSEKDA-WDSKDSINSA-N	0	0	198.140	0.863	10	30		ACEERN
C#CC(=O)NC1(C)CCOCC1	196449394	572058282	/nfs/dbraw/zinc/05/82/82/572058282.db2.gz	YYQLGKOPEMIGID-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
COC(OC)[C@@H](C)CC=O	34130172	572058347	/nfs/dbraw/zinc/05/83/47/572058347.db2.gz	BGTHDKVYMGJEIA-LURJTMIESA-N	0	0	146.186	0.830	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@@H]1CO	34128648	572058384	/nfs/dbraw/zinc/05/83/84/572058384.db2.gz	YSLSNFXFJVFBGS-NKWVEPMBSA-N	0	0	140.182	0.760	10	30		ACEERN
C=CC#CC(C)=O	196454663	572058593	/nfs/dbraw/zinc/05/85/93/572058593.db2.gz	MRYSEKMLLZUXGC-UHFFFAOYSA-N	0	0	94.113	0.765	10	30		ACEERN
C=CCN(C)S(=O)(=O)[C@@H](C)C#N	235093315	572058595	/nfs/dbraw/zinc/05/85/95/572058595.db2.gz	MJSDPYQOEIXAGH-ZETCQYMHSA-N	0	0	188.252	0.346	10	30		ACEERN
C=C1C(=O)CC[C@H]1C(=O)OC	34173613	572058780	/nfs/dbraw/zinc/05/87/80/572058780.db2.gz	MZIVFPBRQACWDG-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
N#Cc1c(O)c(O)c(O)c(O)c1O	34141324	572059262	/nfs/dbraw/zinc/05/92/62/572059262.db2.gz	BZMWYVQJKXCMQK-UHFFFAOYSA-N	0	0	183.119	0.086	10	30		ACEERN
CC(=O)C[C@H]1OC(C)=CC1=O	34161277	572059035	/nfs/dbraw/zinc/05/90/35/572059035.db2.gz	PYLHYKGJGCTTSS-MRVPVSSYSA-N	0	0	154.165	0.837	10	30		ACEERN
C=C[C@@H]1C[C@@H](CO)O1	196448142	572059067	/nfs/dbraw/zinc/05/90/67/572059067.db2.gz	WVDZMUMGPAZRNF-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
CC[C@@H](C/C(N)=N/O)n1ccnc1	36678513	572059181	/nfs/dbraw/zinc/05/91/81/572059181.db2.gz	OEPLLRYGUCMFAB-ZETCQYMHSA-N	0	0	182.227	0.971	10	30		ACEERN
CCCCCNC(=N)NC#N	34143662	572059234	/nfs/dbraw/zinc/05/92/34/572059234.db2.gz	APWNWLCNQQFPBJ-UHFFFAOYSA-N	0	0	154.217	0.562	10	30		ACEERN
C=C[C@]1(O)CCCC1=O	196452930	572059242	/nfs/dbraw/zinc/05/92/42/572059242.db2.gz	IDONAJXHBZHFSY-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
C=C[C@@H]1C[C@H](CO)O1	196448124	572059255	/nfs/dbraw/zinc/05/92/55/572059255.db2.gz	WVDZMUMGPAZRNF-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
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CC(C)OC(=O)[C@H](C)C=O	34227040	572064730	/nfs/dbraw/zinc/06/47/30/572064730.db2.gz	QMTJYJTXTWPWBA-ZCFIWIBFSA-N	0	0	144.170	0.773	10	30		ACEERN
N#CCCCCn1cnccc1=O	82599032	572064817	/nfs/dbraw/zinc/06/48/17/572064817.db2.gz	FFPQWULGXFNTEM-UHFFFAOYSA-N	0	0	177.207	0.937	10	30		ACEERN
COC(=O)CCC(C#N)C#N	34211527	572064855	/nfs/dbraw/zinc/06/48/55/572064855.db2.gz	VKOWXLGJRIQGOC-UHFFFAOYSA-N	0	0	152.153	0.603	10	30		ACEERN
CC(=O)C1C(=O)C=CC1=O	34226189	572064859	/nfs/dbraw/zinc/06/48/59/572064859.db2.gz	GBMOAQXNAPIUOT-UHFFFAOYSA-N	0	0	138.122	0.526	10	30		ACEERN
C=CCNC(=O)CC(=O)NCCCC	242775253	572065130	/nfs/dbraw/zinc/06/51/30/572065130.db2.gz	DUGMWMSSWJIVQS-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
CCO[C@@H](C)CNC(=O)[C@@H](C)S	233767894	572065206	/nfs/dbraw/zinc/06/52/06/572065206.db2.gz	QUAGQJYCEGNMQF-NKWVEPMBSA-N	0	0	191.296	0.846	10	30		ACEERN
CCCN(CC#N)C(C)=O	34206930	572065425	/nfs/dbraw/zinc/06/54/25/572065425.db2.gz	CKEUIIYMAWAZDV-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
C#CC(=O)N[C@H](CC(C)C)C(=O)OC	36816059	572065594	/nfs/dbraw/zinc/06/55/94/572065594.db2.gz	ZELNEORTXBVIFH-MRVPVSSYSA-N	0	0	197.234	0.324	10	30		ACEERN
N#CCN(C(=O)CO)c1ccccc1	36757568	572065774	/nfs/dbraw/zinc/06/57/74/572065774.db2.gz	ICIOWDWDTPDZDL-UHFFFAOYSA-N	0	0	190.202	0.535	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@@H](C)[NH2+]C	400901816	572065993	/nfs/dbraw/zinc/06/59/93/572065993.db2.gz	RZSIVEIKHDXZCO-RNFRBKRXSA-N	0	0	172.228	0.217	10	30		ACEERN
CO/N=C(\NC(N)=O)c1ccccc1	34240289	572065998	/nfs/dbraw/zinc/06/59/98/572065998.db2.gz	NYBAKZKWHSUXKZ-UHFFFAOYSA-N	0	0	193.206	0.663	10	30		ACEERN
N#Cc1cnnc(OC2CC2)c1	713208776	572066025	/nfs/dbraw/zinc/06/60/25/572066025.db2.gz	GHIBWUNCBDBTKJ-UHFFFAOYSA-N	0	0	161.164	0.889	10	30		ACEERN
C#CCSCCN[S@](=O)CC	687780407	572066082	/nfs/dbraw/zinc/06/60/82/572066082.db2.gz	HEWFRZGSLXDGMZ-LLVKDONJSA-N	0	0	191.321	0.626	10	30		ACEERN
CC(C)[C@H](O)CS	34257029	572066222	/nfs/dbraw/zinc/06/62/22/572066222.db2.gz	JQSWQVMYEWSMFO-RXMQYKEDSA-N	0	0	120.217	0.933	10	30		ACEERN
C=CCC(C)(C)NN	34264405	572066312	/nfs/dbraw/zinc/06/63/12/572066312.db2.gz	KQDZDYRIWZDCIO-UHFFFAOYSA-N	0	0	114.192	0.804	10	30		ACEERN
CO/C(=N\c1ccccc1)NC(N)=O	34240290	572066329	/nfs/dbraw/zinc/06/63/29/572066329.db2.gz	RKNNRAJCHOHPKK-UHFFFAOYSA-N	0	0	193.206	0.989	10	30		ACEERN
C=C(Cl)COC(=O)C=O	34257751	572066358	/nfs/dbraw/zinc/06/63/58/572066358.db2.gz	QRRHEXMFSGCPPU-UHFFFAOYSA-N	0	0	148.545	0.481	10	30		ACEERN
C#CC(=O)N[C@@](C)(CCC)C(=O)OC	36817236	572066522	/nfs/dbraw/zinc/06/65/22/572066522.db2.gz	GOFMFOFVHQMMNI-JTQLQIEISA-N	0	0	197.234	0.468	10	30		ACEERN
CCOC[C@@H](C)NC(=O)[C@@H](C)S	233725645	572066569	/nfs/dbraw/zinc/06/65/69/572066569.db2.gz	ISHCWYOKQFUTEP-RNFRBKRXSA-N	0	0	191.296	0.846	10	30		ACEERN
COC(=O)C1CCC2(CC1)O[C@@H]2C=O	34238047	572066622	/nfs/dbraw/zinc/06/66/22/572066622.db2.gz	XRDLGFHULXHSIE-CCNFQMFXSA-N	0	0	198.218	0.686	10	30		ACEERN
CC(=O)C(C(N)=O)=C1SCS1	34257935	572066662	/nfs/dbraw/zinc/06/66/62/572066662.db2.gz	QQDSUDDBZDPBLV-UHFFFAOYSA-N	0	0	189.261	0.710	10	30		ACEERN
C#CCCC(=O)NCCC(=O)OC	234524416	572066681	/nfs/dbraw/zinc/06/66/81/572066681.db2.gz	MRBOBPHGFIFWGY-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
N#CCNC(=O)c1ccc(C=O)cc1	34258335	572066694	/nfs/dbraw/zinc/06/66/94/572066694.db2.gz	CBSZMUQLSUTTMZ-UHFFFAOYSA-N	0	0	188.186	0.752	10	30		ACEERN
C#CC(=O)NCCCCCC(=O)OC	36816101	572067277	/nfs/dbraw/zinc/06/72/77/572067277.db2.gz	FCFJNSHXJCSAQV-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
CN(Cc1ccccn1)C[C@H]1CO1	36777466	572067078	/nfs/dbraw/zinc/06/70/78/572067078.db2.gz	HDNSAXZOYZIWDE-JTQLQIEISA-N	0	0	178.235	0.912	10	30		ACEERN
C#CCSCCN[S@@](=O)CC	687780408	572067082	/nfs/dbraw/zinc/06/70/82/572067082.db2.gz	HEWFRZGSLXDGMZ-NSHDSACASA-N	0	0	191.321	0.626	10	30		ACEERN
OC/C=C/C#CCCCO	220900077	572067259	/nfs/dbraw/zinc/06/72/59/572067259.db2.gz	ARKNIJCWQOUUQO-HWKANZROSA-N	0	0	140.182	0.311	10	30		ACEERN
CC(C)[C@@H](O)CS	34257031	572067144	/nfs/dbraw/zinc/06/71/44/572067144.db2.gz	JQSWQVMYEWSMFO-YFKPBYRVSA-N	0	0	120.217	0.933	10	30		ACEERN
COC(=O)C1CCC2(CC1)O[C@H]2C=O	34238046	572067183	/nfs/dbraw/zinc/06/71/83/572067183.db2.gz	XRDLGFHULXHSIE-ZCUBBSJVSA-N	0	0	198.218	0.686	10	30		ACEERN
C=C[C@H](C)ONC1COCCOC1	400900921	572067466	/nfs/dbraw/zinc/06/74/66/572067466.db2.gz	QZRVQYXSWSYUJP-QMMMGPOBSA-N	0	0	187.239	0.498	10	30		ACEERN
O=C1C=CC(Cl)([N+](=O)[O-])C=C1	34261079	572067614	/nfs/dbraw/zinc/06/76/14/572067614.db2.gz	WSAFPWHRGDSIJV-UHFFFAOYSA-N	0	0	173.555	0.893	10	30		ACEERN
C=C[C@H](O)CS	34257033	572067639	/nfs/dbraw/zinc/06/76/39/572067639.db2.gz	HWMSONDFGJRGRN-BYPYZUCNSA-N	0	0	104.174	0.463	10	30		ACEERN
C=C[C@H](C)O[N-]C(=O)[C@@H](C)[NH2+]C	400901814	572067697	/nfs/dbraw/zinc/06/76/97/572067697.db2.gz	RZSIVEIKHDXZCO-NKWVEPMBSA-N	0	0	172.228	0.217	10	30		ACEERN
CC1(C)C(=O)N[C@H]1C#N	34266201	572068144	/nfs/dbraw/zinc/06/81/44/572068144.db2.gz	PHIJVCOMUJHKFM-BYPYZUCNSA-N	0	0	124.143	0.035	10	30		ACEERN
O=C[C@@H]1C[C@H]2C=C[C@@H]1O2	196456751	572068278	/nfs/dbraw/zinc/06/82/78/572068278.db2.gz	HNZKTZQAZFYSAX-XVMARJQXSA-N	0	0	124.139	0.529	10	30		ACEERN
C#CCCC(=O)NC[C@@H](C)CCO	235104175	572068512	/nfs/dbraw/zinc/06/85/12/572068512.db2.gz	WIIAQJXXENGMTR-VIFPVBQESA-N	0	0	183.251	0.535	10	30		ACEERN
C#CC(=O)N[C@](C)(CCC)C(=O)OC	36817237	572068541	/nfs/dbraw/zinc/06/85/41/572068541.db2.gz	GOFMFOFVHQMMNI-SNVBAGLBSA-N	0	0	197.234	0.468	10	30		ACEERN
CCC1(C)COC(C=O)OC1	34288605	572068630	/nfs/dbraw/zinc/06/86/30/572068630.db2.gz	HFQSFXVEIDTALO-UHFFFAOYSA-N	0	0	158.197	0.975	10	30		ACEERN
CC(C)C(=O)ON	34291757	572068654	/nfs/dbraw/zinc/06/86/54/572068654.db2.gz	LLQIKSJTBKCTPV-UHFFFAOYSA-N	0	0	103.121	0.059	10	30		ACEERN
CC1(C2(C=O)CC2)OCCO1	34285563	572068711	/nfs/dbraw/zinc/06/87/11/572068711.db2.gz	UALIMNAGTUSPFS-UHFFFAOYSA-N	0	0	156.181	0.729	10	30		ACEERN
N#C[C@@H](N)c1ccoc1	34274861	572068859	/nfs/dbraw/zinc/06/88/59/572068859.db2.gz	QODRXYBHDSTKOZ-ZCFIWIBFSA-N	0	0	122.127	0.803	10	30		ACEERN
CCOCCO[C@H](C)C=O	34285994	572069047	/nfs/dbraw/zinc/06/90/47/572069047.db2.gz	PVAPJCBNEFIWIT-SSDOTTSWSA-N	0	0	146.186	0.627	10	30		ACEERN
CCOCCO[C@@H](C)C=O	34285993	572069243	/nfs/dbraw/zinc/06/92/43/572069243.db2.gz	PVAPJCBNEFIWIT-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@@H]1C[C@H]1C	82649787	572069587	/nfs/dbraw/zinc/06/95/87/572069587.db2.gz	SHNGJOVGEJBMTC-KXUCPTDWSA-N	0	0	181.283	0.686	10	30		ACEERN
C[C@@H]1C[C@@H]1CN(C)C(=O)C/C(N)=N/O	82651528	572069608	/nfs/dbraw/zinc/06/96/08/572069608.db2.gz	AECAFWOCOAQWRZ-RNFRBKRXSA-N	0	0	199.254	0.237	10	30		ACEERN
N#C[C@H](N)c1ccoc1	34274862	572069616	/nfs/dbraw/zinc/06/96/16/572069616.db2.gz	QODRXYBHDSTKOZ-LURJTMIESA-N	0	0	122.127	0.803	10	30		ACEERN
O=C1C=C(Cl)[C@H](O)C1	34278523	572069852	/nfs/dbraw/zinc/06/98/52/572069852.db2.gz	WIGMGPJFSYTGDL-RXMQYKEDSA-N	0	0	132.546	0.443	10	30		ACEERN
C=C/C(=N\C(C)=O)NN(C)C	34288412	572070108	/nfs/dbraw/zinc/07/01/08/572070108.db2.gz	GEISCWOFIIUTSC-UHFFFAOYSA-N	0	0	155.201	0.184	10	30		ACEERN
CC1=CC(=O)C(=O)O1	34288602	572070231	/nfs/dbraw/zinc/07/02/31/572070231.db2.gz	XWWOSPUPAFVYDK-UHFFFAOYSA-N	0	0	112.084	0.016	10	30		ACEERN
CC[C@@H]([NH3+])C(=O)N(C)CCC#N	36871473	572070417	/nfs/dbraw/zinc/07/04/17/572070417.db2.gz	MGOZOSKYMGWINI-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@H]1C[C@H]1C	82649785	572070536	/nfs/dbraw/zinc/07/05/36/572070536.db2.gz	SHNGJOVGEJBMTC-OPRDCNLKSA-N	0	0	181.283	0.686	10	30		ACEERN
C[C@@H](CCO)CNC(=O)CCS	235104381	572070545	/nfs/dbraw/zinc/07/05/45/572070545.db2.gz	OKRNQYNATYIPBK-ZETCQYMHSA-N	0	0	191.296	0.441	10	30		ACEERN
CCOC[C@H](C)NC(=O)[C@@H](C)S	233757206	572070637	/nfs/dbraw/zinc/07/06/37/572070637.db2.gz	ISHCWYOKQFUTEP-NKWVEPMBSA-N	0	0	191.296	0.846	10	30		ACEERN
C[C@@H]1C[C@@H]1CN(C)C[C@](C)(N)C#N	82649705	572070652	/nfs/dbraw/zinc/07/06/52/572070652.db2.gz	JEGXCMZDUXOZLH-OPRDCNLKSA-N	0	0	181.283	0.815	10	30		ACEERN
C[C@@H]1C[C@H]1CN(C)C[C@H](N)C#N	82649691	572070687	/nfs/dbraw/zinc/07/06/87/572070687.db2.gz	FFXGETRKBCHWRF-HRDYMLBCSA-N	0	0	167.256	0.425	10	30		ACEERN
CO[C@H](C)CCOS(C)(=O)=O	34311104	572070969	/nfs/dbraw/zinc/07/09/69/572070969.db2.gz	YJYJAHMOLOESNY-ZCFIWIBFSA-N	0	0	182.241	0.388	10	30		ACEERN
C[C@@H]1C[C@H]1CN(C)C[C@](C)(N)C#N	82649707	572071068	/nfs/dbraw/zinc/07/10/68/572071068.db2.gz	JEGXCMZDUXOZLH-KXUCPTDWSA-N	0	0	181.283	0.815	10	30		ACEERN
C[C@@H]1C[C@H]1CN(C)C(=O)C/C(N)=N/O	82651530	572071280	/nfs/dbraw/zinc/07/12/80/572071280.db2.gz	AECAFWOCOAQWRZ-RQJHMYQMSA-N	0	0	199.254	0.237	10	30		ACEERN
SC[C@H]1COCO1	34303299	572071454	/nfs/dbraw/zinc/07/14/54/572071454.db2.gz	PCNVOYIXJYUOIU-SCSAIBSYSA-N	0	0	120.173	0.289	10	30		ACEERN
COC[C@@]12O[C@]1(C)C=CC2=O	34319807	572071536	/nfs/dbraw/zinc/07/15/36/572071536.db2.gz	IWWIJUOOXLPWTK-SFYZADRCSA-N	0	0	154.165	0.299	10	30		ACEERN
C=CCCNO	34327545	572071592	/nfs/dbraw/zinc/07/15/92/572071592.db2.gz	JOAYDQHWXUTFJA-UHFFFAOYSA-N	0	0	87.122	0.541	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@H]1C[C@@H]1C	82649786	572071726	/nfs/dbraw/zinc/07/17/26/572071726.db2.gz	SHNGJOVGEJBMTC-IVZWLZJFSA-N	0	0	181.283	0.686	10	30		ACEERN
CC[C@H](C=O)CO	34307602	572072331	/nfs/dbraw/zinc/07/23/31/572072331.db2.gz	XIKVGYYSAJEFFR-RXMQYKEDSA-N	0	0	102.133	0.204	10	30		ACEERN
COC(=O)C[C@@H](C)C[C@H](C=O)OC	200106855	572072077	/nfs/dbraw/zinc/07/20/77/572072077.db2.gz	HQRWCTKWFDQSNZ-JGVFFNPUSA-N	0	0	188.223	0.790	10	30		ACEERN
CSC1(C[NH2+]C/C(N)=N/O)CC1	235101432	572072195	/nfs/dbraw/zinc/07/21/95/572072195.db2.gz	PHOOUGOCSWSDKV-UHFFFAOYSA-N	0	0	189.284	0.218	10	30		ACEERN
C[C@@H](C#N)CC(=O)[C@@]1(C)CO1	34305228	572072298	/nfs/dbraw/zinc/07/22/98/572072298.db2.gz	NVEQPLBJXVBIQN-HTRCEHHLSA-N	0	0	153.181	0.894	10	30		ACEERN
CC[C@@H](C=O)CO	34307603	572072345	/nfs/dbraw/zinc/07/23/45/572072345.db2.gz	XIKVGYYSAJEFFR-YFKPBYRVSA-N	0	0	102.133	0.204	10	30		ACEERN
C[C@H]1C[C@@H]1CN(C)C(=O)C/C(N)=N/O	82651529	572072391	/nfs/dbraw/zinc/07/23/91/572072391.db2.gz	AECAFWOCOAQWRZ-NKWVEPMBSA-N	0	0	199.254	0.237	10	30		ACEERN
C[C@H]1C[C@H]1CN(C)C(=O)C/C(N)=N/O	82651531	572072420	/nfs/dbraw/zinc/07/24/20/572072420.db2.gz	AECAFWOCOAQWRZ-BQBZGAKWSA-N	0	0	199.254	0.237	10	30		ACEERN
CO[C@@H](C)CCOS(C)(=O)=O	34311102	572072593	/nfs/dbraw/zinc/07/25/93/572072593.db2.gz	YJYJAHMOLOESNY-LURJTMIESA-N	0	0	182.241	0.388	10	30		ACEERN
C[C@@]12C=CC(=O)[C@@H]1O2	34319796	572072612	/nfs/dbraw/zinc/07/26/12/572072612.db2.gz	WRABBHOIGFTUBW-NTSWFWBYSA-N	0	0	110.112	0.283	10	30		ACEERN
CCC(C#N)(CC)C(=O)NC(N)=O	34305102	572072654	/nfs/dbraw/zinc/07/26/54/572072654.db2.gz	RMBXZSQVALTSOC-UHFFFAOYSA-N	0	0	183.211	0.511	10	30		ACEERN
C[C@H](C#N)CC(=O)[C@]1(C)CO1	34305225	572072675	/nfs/dbraw/zinc/07/26/75/572072675.db2.gz	NVEQPLBJXVBIQN-XPUUQOCRSA-N	0	0	153.181	0.894	10	30		ACEERN
CC(C)OC[C@@]12O[C@@H]1C=CC2=O	34319803	572072782	/nfs/dbraw/zinc/07/27/82/572072782.db2.gz	WZOWBXPTOWUFFX-BDAKNGLRSA-N	0	0	168.192	0.688	10	30		ACEERN
CCOC[C@@]12O[C@@H]1C=CC2=O	34319788	572073311	/nfs/dbraw/zinc/07/33/11/572073311.db2.gz	NABWKNIQXPUQOO-SFYZADRCSA-N	0	0	154.165	0.299	10	30		ACEERN
N#CCC[C@H](C#N)CNC=O	34307584	572073330	/nfs/dbraw/zinc/07/33/30/572073330.db2.gz	YHZKGEWYMFURIN-SSDOTTSWSA-N	0	0	151.169	0.176	10	30		ACEERN
C#CC[C@@H](N)C(=O)O[C@H](C)COCC	233754717	572073346	/nfs/dbraw/zinc/07/33/46/572073346.db2.gz	YZXMECAPUMRFHN-RKDXNWHRSA-N	0	0	199.250	0.305	10	30		ACEERN
CC1=CC(=O)c2c[nH]nc2C1=O	34330050	572073715	/nfs/dbraw/zinc/07/37/15/572073715.db2.gz	ILQDRWYKWHARCQ-UHFFFAOYSA-N	0	0	162.148	0.735	10	30		ACEERN
COCCCC(=O)N[C@@H](C#N)C1CC1	82618959	572073741	/nfs/dbraw/zinc/07/37/41/572073741.db2.gz	JZANYDBWTGJZSN-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@]([NH3+])(C(=O)[O-])c1cccc(C#N)c1	60154408	572073817	/nfs/dbraw/zinc/07/38/17/572073817.db2.gz	GKQRTQUAKSAGKG-JTQLQIEISA-N	0	0	190.202	0.817	10	30		ACEERN
C=CCn1c(=O)ccn(CCC)c1=O	82614981	572073822	/nfs/dbraw/zinc/07/38/22/572073822.db2.gz	XOMVLGUMGCTYQC-UHFFFAOYSA-N	0	0	194.234	0.606	10	30		ACEERN
CO[C@]1(C)CC(=O)C=CO1	34342954	572074116	/nfs/dbraw/zinc/07/41/16/572074116.db2.gz	KWSYYTXXISEOAY-ZETCQYMHSA-N	0	0	142.154	0.852	10	30		ACEERN
C[C@@H]1[C@H](C=O)O[C@H]2OC(C)(C)O[C@@H]21	34328995	572074171	/nfs/dbraw/zinc/07/41/71/572074171.db2.gz	FHMBRUZPSZDQAG-CWKFCGSDSA-N	0	0	186.207	0.698	10	30		ACEERN
CN(Cc1cccnc1)C(=N)NC#N	34331018	572074310	/nfs/dbraw/zinc/07/43/10/572074310.db2.gz	YOPUECMSCXVXIS-UHFFFAOYSA-N	0	0	189.222	0.309	10	30		ACEERN
CCCCC[C@@H](O)C#CCO	34334322	572074462	/nfs/dbraw/zinc/07/44/62/572074462.db2.gz	YLEIGAZAABEZHV-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
N#CCCNC(=O)Cn1cccc1	82615167	572074715	/nfs/dbraw/zinc/07/47/15/572074715.db2.gz	COCKMKLYVNRVIO-UHFFFAOYSA-N	0	0	177.207	0.518	10	30		ACEERN
COCCCC(=O)N[C@H](C#N)C1CC1	82618960	572074719	/nfs/dbraw/zinc/07/47/19/572074719.db2.gz	JZANYDBWTGJZSN-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@]1(C=O)CCCC1=O	34345758	572074739	/nfs/dbraw/zinc/07/47/39/572074739.db2.gz	PFWUUCBJOWFFNE-ZETCQYMHSA-N	0	0	126.155	0.945	10	30		ACEERN
C=CCO[C@@H](CO)[C@H](O)/C=C/C	219465824	572074776	/nfs/dbraw/zinc/07/47/76/572074776.db2.gz	FLADGUUTBWMKIE-ZHBVTVBMSA-N	0	0	172.224	0.487	10	30		ACEERN
C[C@]1(C=O)CCCC1=O	34345757	572074802	/nfs/dbraw/zinc/07/48/02/572074802.db2.gz	PFWUUCBJOWFFNE-SSDOTTSWSA-N	0	0	126.155	0.945	10	30		ACEERN
C#CCCC(=O)CCC(=O)OC	82681473	572085246	/nfs/dbraw/zinc/08/52/46/572085246.db2.gz	SJIFQPZXYDYOKS-UHFFFAOYSA-N	0	0	168.192	0.922	10	30		ACEERN
C#C[C@@H](NC(=O)CC(C)=O)C(C)C	300928673	572075716	/nfs/dbraw/zinc/07/57/16/572075716.db2.gz	NOEPDNNFWIOURS-SECBINFHSA-N	0	0	181.235	0.740	10	30		ACEERN
CC[C@@H](COC)NC(=O)[C@H](C)S	233876092	572074969	/nfs/dbraw/zinc/07/49/69/572074969.db2.gz	QWCNAVWGVAXUJJ-BQBZGAKWSA-N	0	0	191.296	0.846	10	30		ACEERN
C=C(C[NH2+][C@@H](C)CN(C)C)C(=O)[O-]	235106127	572075022	/nfs/dbraw/zinc/07/50/22/572075022.db2.gz	BGIPQUFTIYMKKZ-QMMMGPOBSA-N	0	0	186.255	0.167	10	30		ACEERN
COC1(OC)CC(=O)C=CO1	34342955	572075131	/nfs/dbraw/zinc/07/51/31/572075131.db2.gz	ZMZGNHVJINDYBT-UHFFFAOYSA-N	0	0	158.153	0.436	10	30		ACEERN
C[C@H]1C[C@](C#N)(OCCCO)CCO1	235615290	572075425	/nfs/dbraw/zinc/07/54/25/572075425.db2.gz	UIEKUXYBLHEIQC-VHSXEESVSA-N	0	0	199.250	0.847	10	30		ACEERN
CC(=O)C(C(C)=O)=C1NCCCN1C	34349372	572075468	/nfs/dbraw/zinc/07/54/68/572075468.db2.gz	FOPCHVXNMJESKB-UHFFFAOYSA-N	0	0	196.250	0.301	10	30		ACEERN
CO[C@@]1(C)CC(=O)C=CO1	34342953	572075523	/nfs/dbraw/zinc/07/55/23/572075523.db2.gz	KWSYYTXXISEOAY-SSDOTTSWSA-N	0	0	142.154	0.852	10	30		ACEERN
C[C@@H](C=O)CC1OCCO1	34329423	572075563	/nfs/dbraw/zinc/07/55/63/572075563.db2.gz	FSOGQZMHNUYYKC-ZCFIWIBFSA-N	0	0	144.170	0.584	10	30		ACEERN
C[C@]([NH3+])(C(=O)[O-])c1cccc(C#N)c1	60154406	572075684	/nfs/dbraw/zinc/07/56/84/572075684.db2.gz	GKQRTQUAKSAGKG-SNVBAGLBSA-N	0	0	190.202	0.817	10	30		ACEERN
C#CCNOCC	34345288	572075697	/nfs/dbraw/zinc/07/56/97/572075697.db2.gz	HZBUZOPYBVRBMU-UHFFFAOYSA-N	0	0	99.133	0.161	10	30		ACEERN
C[C@H](C=O)CC1OCCO1	34329422	572075759	/nfs/dbraw/zinc/07/57/59/572075759.db2.gz	FSOGQZMHNUYYKC-LURJTMIESA-N	0	0	144.170	0.584	10	30		ACEERN
COCCCSC[C@@H](N)C#N	82630106	572075972	/nfs/dbraw/zinc/07/59/72/572075972.db2.gz	XNXYMLMFLNHEHR-ZETCQYMHSA-N	0	0	174.269	0.607	10	30		ACEERN
N#Cc1ccc(OCCCO)nc1	36925305	572076182	/nfs/dbraw/zinc/07/61/82/572076182.db2.gz	IIXZSCDZSAREES-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
CC(C)CCS(=O)(=O)NCC#N	82629048	572076189	/nfs/dbraw/zinc/07/61/89/572076189.db2.gz	CJZNAAOCRZNMOD-UHFFFAOYSA-N	0	0	190.268	0.475	10	30		ACEERN
C=C(C)CONCCCCC(N)=O	400919997	572076205	/nfs/dbraw/zinc/07/62/05/572076205.db2.gz	FMPXUXSPVCULPM-UHFFFAOYSA-N	0	0	186.255	0.739	10	30		ACEERN
CN[C@H](C#N)CSCCCOC	82630085	572076231	/nfs/dbraw/zinc/07/62/31/572076231.db2.gz	KOKQFHHHVIRZIZ-MRVPVSSYSA-N	0	0	188.296	0.868	10	30		ACEERN
N#Cc1ccnc(OCCCO)c1	36925306	572076249	/nfs/dbraw/zinc/07/62/49/572076249.db2.gz	NTTLJAPVVGIOHD-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
N#Cc1cccnc1OCCCO	36925304	572076358	/nfs/dbraw/zinc/07/63/58/572076358.db2.gz	HRRNEQPJSGHUCI-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
Cc1noc(CC=[N+](C)[O-])c1[N+](=O)[O-]	34387375	572076565	/nfs/dbraw/zinc/07/65/65/572076565.db2.gz	FASQFLXHJDTWPR-WTKPLQERSA-N	0	0	199.166	0.645	10	30		ACEERN
COCCCSC[C@](C)(N)C#N	82630124	572076497	/nfs/dbraw/zinc/07/64/97/572076497.db2.gz	NMMWJGCPFWQMJB-MRVPVSSYSA-N	0	0	188.296	0.997	10	30		ACEERN
COCCCSCC[C@H](N)C#N	82630121	572076521	/nfs/dbraw/zinc/07/65/21/572076521.db2.gz	XQILDRBFFIOURS-QMMMGPOBSA-N	0	0	188.296	0.997	10	30		ACEERN
C=CCNC(=O)CC(=O)N[C@H](C)CC	240761826	572076540	/nfs/dbraw/zinc/07/65/40/572076540.db2.gz	ATASMZORCXWFSD-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
CCC(=O)OCC=O	34361123	572076546	/nfs/dbraw/zinc/07/65/46/572076546.db2.gz	YEBVXYOFWKIFLE-UHFFFAOYSA-N	0	0	116.116	0.139	10	30		ACEERN
CC[C@H]1O[C@@]1(C)C=O	34375498	572076575	/nfs/dbraw/zinc/07/65/75/572076575.db2.gz	UTAQGWLGKIDJKG-RITPCOANSA-N	0	0	114.144	0.753	10	30		ACEERN
CC[C@@H]1O[C@]1(C)C=O	34375496	572076580	/nfs/dbraw/zinc/07/65/80/572076580.db2.gz	UTAQGWLGKIDJKG-NTSWFWBYSA-N	0	0	114.144	0.753	10	30		ACEERN
CC[C@H](C/C(N)=N/O)n1cccn1	36987073	572076648	/nfs/dbraw/zinc/07/66/48/572076648.db2.gz	FHENEJIAXANJIL-SSDOTTSWSA-N	0	0	182.227	0.971	10	30		ACEERN
N#CCNCCOCC(F)(F)F	82627553	572076653	/nfs/dbraw/zinc/07/66/53/572076653.db2.gz	VCSVSMCOEMYPBX-UHFFFAOYSA-N	0	0	182.145	0.678	10	30		ACEERN
COCCCS(=O)(=O)[C@H](C)C#N	82629755	572076836	/nfs/dbraw/zinc/07/68/36/572076836.db2.gz	PNPDKBAGWWIYJG-SSDOTTSWSA-N	0	0	191.252	0.350	10	30		ACEERN
CN[C@@H](C#N)CSCCCOC	82630086	572076917	/nfs/dbraw/zinc/07/69/17/572076917.db2.gz	KOKQFHHHVIRZIZ-QMMMGPOBSA-N	0	0	188.296	0.868	10	30		ACEERN
CC[C@H]1O[C@]1(C)C=O	34375494	572076965	/nfs/dbraw/zinc/07/69/65/572076965.db2.gz	UTAQGWLGKIDJKG-PHDIDXHHSA-N	0	0	114.144	0.753	10	30		ACEERN
COCCCSC/C(N)=N/O	82629620	572076975	/nfs/dbraw/zinc/07/69/75/572076975.db2.gz	ZHKJVYFQHKQRLB-UHFFFAOYSA-N	0	0	178.257	0.503	10	30		ACEERN
COCCCSC[C@H](N)C#N	82630105	572077050	/nfs/dbraw/zinc/07/70/50/572077050.db2.gz	XNXYMLMFLNHEHR-SSDOTTSWSA-N	0	0	174.269	0.607	10	30		ACEERN
COCCCSC[C@@](C)(N)C#N	82630123	572077079	/nfs/dbraw/zinc/07/70/79/572077079.db2.gz	NMMWJGCPFWQMJB-QMMMGPOBSA-N	0	0	188.296	0.997	10	30		ACEERN
N/C(=N/O)NCCOC1CCCC1	82628370	572077146	/nfs/dbraw/zinc/07/71/46/572077146.db2.gz	QGMDNDITTCDTIH-UHFFFAOYSA-N	0	0	187.243	0.239	10	30		ACEERN
COC(CS)OC	34371318	572077250	/nfs/dbraw/zinc/07/72/50/572077250.db2.gz	NHSVBZUCAFSNBR-UHFFFAOYSA-N	0	0	122.189	0.535	10	30		ACEERN
C[C@@H](C#N)CN(CC#N)CC#N	36986596	572077321	/nfs/dbraw/zinc/07/73/21/572077321.db2.gz	WPDXMQXOCOHXLO-QMMMGPOBSA-N	0	0	162.196	0.495	10	30		ACEERN
C=CCNC(=O)CC(=O)N[C@@H](C)CC	240761827	572077349	/nfs/dbraw/zinc/07/73/49/572077349.db2.gz	ATASMZORCXWFSD-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
COCCCSCC/C(N)=N/O	82629621	572077360	/nfs/dbraw/zinc/07/73/60/572077360.db2.gz	RLYYJZDKJWOKJA-UHFFFAOYSA-N	0	0	192.284	0.893	10	30		ACEERN
CC[C@@H]1O[C@@]1(C)C=O	34375500	572077399	/nfs/dbraw/zinc/07/73/99/572077399.db2.gz	UTAQGWLGKIDJKG-WDSKDSINSA-N	0	0	114.144	0.753	10	30		ACEERN
COCCCSCC[C@@H](N)C#N	82630122	572077445	/nfs/dbraw/zinc/07/74/45/572077445.db2.gz	XQILDRBFFIOURS-MRVPVSSYSA-N	0	0	188.296	0.997	10	30		ACEERN
CCC(=O)C=CN	34364830	572077568	/nfs/dbraw/zinc/07/75/68/572077568.db2.gz	KZUBNLGUGZTIMZ-ONEGZZNKSA-N	0	0	99.133	0.438	10	30		ACEERN
COCCCS[C@@H](C)/C(N)=N/O	82629624	572077599	/nfs/dbraw/zinc/07/75/99/572077599.db2.gz	SPXHJAPISNKYJW-LURJTMIESA-N	0	0	192.284	0.891	10	30		ACEERN
COCCCS[C@H](C)/C(N)=N/O	82629625	572077604	/nfs/dbraw/zinc/07/76/04/572077604.db2.gz	SPXHJAPISNKYJW-ZCFIWIBFSA-N	0	0	192.284	0.891	10	30		ACEERN
COCCCS(=O)(=O)[C@@H](C)C#N	82629754	572077777	/nfs/dbraw/zinc/07/77/77/572077777.db2.gz	PNPDKBAGWWIYJG-ZETCQYMHSA-N	0	0	191.252	0.350	10	30		ACEERN
CCCOCCC/C(N)=N/O	37025550	572077878	/nfs/dbraw/zinc/07/78/78/572077878.db2.gz	MFBQSBRHLYPTPX-UHFFFAOYSA-N	0	0	160.217	0.940	10	30		ACEERN
CCCOc1cc(/C(N)=N/O)ccn1	37025530	572078165	/nfs/dbraw/zinc/07/81/65/572078165.db2.gz	QYZWVKFXBNHMKM-UHFFFAOYSA-N	0	0	195.222	0.965	10	30		ACEERN
CCCCNC(=O)CS	34410482	572078545	/nfs/dbraw/zinc/07/85/45/572078545.db2.gz	LUFRWKRJDPDNGD-UHFFFAOYSA-N	0	0	147.243	0.833	10	30		ACEERN
C=CC[NH+]1CCC(OCC(=O)[O-])CC1	82666082	572078761	/nfs/dbraw/zinc/07/87/61/572078761.db2.gz	KCYPDYPCZOHIPT-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
C#CC[NH+]1CCC(OCC(=O)[O-])CC1	82666320	572078895	/nfs/dbraw/zinc/07/88/95/572078895.db2.gz	DHBDMKPVORGBKV-UHFFFAOYSA-N	0	0	197.234	0.185	10	30		ACEERN
C#CCOC(=O)CC#N	34413735	572079030	/nfs/dbraw/zinc/07/90/30/572079030.db2.gz	RYCIJJSIVMERND-UHFFFAOYSA-N	0	0	123.111	0.076	10	30		ACEERN
CCCOc1ncccc1/C(N)=N/O	37025534	572079267	/nfs/dbraw/zinc/07/92/67/572079267.db2.gz	OLYDISSIJITHRE-UHFFFAOYSA-N	0	0	195.222	0.965	10	30		ACEERN
C[C@H](C#N)CN(CC#N)CC#N	36986595	572079345	/nfs/dbraw/zinc/07/93/45/572079345.db2.gz	WPDXMQXOCOHXLO-MRVPVSSYSA-N	0	0	162.196	0.495	10	30		ACEERN
COC[C@H]1CC(=O)C=C(N)C1	34408129	572079431	/nfs/dbraw/zinc/07/94/31/572079431.db2.gz	RANHDWGTTICUJP-ZCFIWIBFSA-N	0	0	155.197	0.455	10	30		ACEERN
COC[C@@H]1CC(=O)C=C(N)C1	34408130	572079471	/nfs/dbraw/zinc/07/94/71/572079471.db2.gz	RANHDWGTTICUJP-LURJTMIESA-N	0	0	155.197	0.455	10	30		ACEERN
Cc1nc(NC=NC#N)c[nH]1	34412982	572079495	/nfs/dbraw/zinc/07/94/95/572079495.db2.gz	QIPFCTYCZZAHPD-UHFFFAOYSA-N	0	0	149.157	0.449	10	30		ACEERN
CCCOc1ccc(/C(N)=N/O)cn1	37025532	572079529	/nfs/dbraw/zinc/07/95/29/572079529.db2.gz	GPRCAPCTFJROFX-UHFFFAOYSA-N	0	0	195.222	0.965	10	30		ACEERN
Cn1cccc1[C@@]1(C#N)C[C@@H]1CO	34408286	572079614	/nfs/dbraw/zinc/07/96/14/572079614.db2.gz	OCSTVHVQUDSIRN-PSASIEDQSA-N	0	0	176.219	0.799	10	30		ACEERN
CSC(=NC#N)Nc1cncn1C	34412987	572079649	/nfs/dbraw/zinc/07/96/49/572079649.db2.gz	WLTUVZSNOVKXFU-UHFFFAOYSA-N	0	0	195.251	0.841	10	30		ACEERN
C=C(C[NH2+][C@@H](C)[C@@H](C)CO)C(=O)[O-]	235111523	572079696	/nfs/dbraw/zinc/07/96/96/572079696.db2.gz	UEWFHKIMCKIPRK-YUMQZZPRSA-N	0	0	187.239	0.234	10	30		ACEERN
C[C@H](C#N)CNC[C@H](O)C(F)F	235111659	572079746	/nfs/dbraw/zinc/07/97/46/572079746.db2.gz	IZWAPFZRSSWJBL-RITPCOANSA-N	0	0	178.182	0.362	10	30		ACEERN
CN(C)C(=O)OCC#N	34407977	572079813	/nfs/dbraw/zinc/07/98/13/572079813.db2.gz	DNGSJAVLBDTSLA-UHFFFAOYSA-N	0	0	128.131	0.208	10	30		ACEERN
OCC/N=C/c1cccnc1	34412112	572079975	/nfs/dbraw/zinc/07/99/75/572079975.db2.gz	AYZDZYQKQUQRHF-JXMROGBWSA-N	0	0	150.181	0.493	10	30		ACEERN
COC(=O)c1n[nH]nc1N=[N+]=[N-]	34413335	572080113	/nfs/dbraw/zinc/08/01/13/572080113.db2.gz	QNHNEWISVAGJBA-UHFFFAOYSA-N	0	0	168.116	0.533	10	30		ACEERN
CCC1C(C)C(=O)C(=O)[C@@H]1O	34407093	572080155	/nfs/dbraw/zinc/08/01/55/572080155.db2.gz	VNTNLYJGTQCPPT-HTQZYQBOSA-N	0	0	156.181	0.017	10	30		ACEERN
CN(CCC#N)C(=O)CCOC1CC1	713210561	572080217	/nfs/dbraw/zinc/08/02/17/572080217.db2.gz	LYLFRRXABSKSGY-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C=CC[C@@H]1CC(=O)N1CO	34448289	572080544	/nfs/dbraw/zinc/08/05/44/572080544.db2.gz	GVQSMUVSSQFHGX-ZCFIWIBFSA-N	0	0	141.170	0.113	10	30		ACEERN
NC1=CC(=O)S/C1=C\C=N\O	34449023	572080920	/nfs/dbraw/zinc/08/09/20/572080920.db2.gz	MSYRYTXGQAXWRZ-VJXOJAKQSA-N	0	0	170.193	0.446	10	30		ACEERN
C[C@@H](CO)CNC(=O)CCS	235115680	572080869	/nfs/dbraw/zinc/08/08/69/572080869.db2.gz	BQJYAFYZFVONHG-ZCFIWIBFSA-N	0	0	177.269	0.051	10	30		ACEERN
N#CC[C@H]1C[C@H](CC=O)OCO1	34441163	572080880	/nfs/dbraw/zinc/08/08/80/572080880.db2.gz	USMAKJYFQDYSGH-YUMQZZPRSA-N	0	0	169.180	0.621	10	30		ACEERN
COC(CC=O)CC=O	34427291	572081025	/nfs/dbraw/zinc/08/10/25/572081025.db2.gz	YXXJIBOFQVPSDA-UHFFFAOYSA-N	0	0	130.143	0.179	10	30		ACEERN
CN(C)/N=C/[C@@H]1CCC(=O)C1	34448537	572081091	/nfs/dbraw/zinc/08/10/91/572081091.db2.gz	OTCXCCNHPBVTDG-TUOMEMKJSA-N	0	0	154.213	0.903	10	30		ACEERN
C#C[C@@H](CC=O)OC	34448057	572081253	/nfs/dbraw/zinc/08/12/53/572081253.db2.gz	AGSCELPWDUBXBF-LURJTMIESA-N	0	0	112.128	0.224	10	30		ACEERN
COc1cccnc1[C@](C)(O)CC=O	235114981	572081471	/nfs/dbraw/zinc/08/14/71/572081471.db2.gz	DTVYGAVUDLTPIS-SNVBAGLBSA-N	0	0	195.218	0.887	10	30		ACEERN
CCC(=O)C(=O)[C@H]1COC(C)(C)O1	34449778	572081475	/nfs/dbraw/zinc/08/14/75/572081475.db2.gz	CIKPUGJYYKNCTG-SFYZADRCSA-N	0	0	186.207	0.254	10	30		ACEERN
N#CC[C@H]1C[C@@H](CC=O)OCO1	34441164	572081491	/nfs/dbraw/zinc/08/14/91/572081491.db2.gz	USMAKJYFQDYSGH-JGVFFNPUSA-N	0	0	169.180	0.621	10	30		ACEERN
CC1=CC(=O)c2cnn(C)c2C1=O	34427794	572081654	/nfs/dbraw/zinc/08/16/54/572081654.db2.gz	JQQMDMDDKSIGRU-UHFFFAOYSA-N	0	0	176.175	0.745	10	30		ACEERN
C=CCOCC(=O)CC(=O)OCC	82671512	572081810	/nfs/dbraw/zinc/08/18/10/572081810.db2.gz	WGZIBTDHYRGLGZ-UHFFFAOYSA-N	0	0	186.207	0.711	10	30		ACEERN
CNC(=O)CCCN(C)[C@H](C)C#N	82672615	572081823	/nfs/dbraw/zinc/08/18/23/572081823.db2.gz	STTWVUHGVWUGBE-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
C[C@H]1C=CC(=O)[C@H](C)O1	34448109	572081827	/nfs/dbraw/zinc/08/18/27/572081827.db2.gz	ZJTOOLLBLOGTDH-WDSKDSINSA-N	0	0	126.155	0.919	10	30		ACEERN
O=C1C[C@@H]2C[C@H]1[C@H]1C(=O)C=C[C@@H]21	34448681	572081839	/nfs/dbraw/zinc/08/18/39/572081839.db2.gz	NPIUWAOIDJDWRQ-DOACCVQLSA-N	0	0	162.188	0.967	10	30		ACEERN
C=C(C)C(=O)CCO	34437472	572081860	/nfs/dbraw/zinc/08/18/60/572081860.db2.gz	SAJQFIMRYKQCMA-UHFFFAOYSA-N	0	0	114.144	0.514	10	30		ACEERN
O=C1C=CC(=O)[C@@H]2[C@@H]3C=C[C@@H]3[C@@H]12	34437132	572081877	/nfs/dbraw/zinc/08/18/77/572081877.db2.gz	CDZBSCWPUUDJFJ-KXOWCNOMSA-N	0	0	160.172	0.743	10	30		ACEERN
N#CC[C@@H]1C[C@H](CC=O)OCO1	34441161	572081897	/nfs/dbraw/zinc/08/18/97/572081897.db2.gz	USMAKJYFQDYSGH-SFYZADRCSA-N	0	0	169.180	0.621	10	30		ACEERN
N#CC[C@@H]1C[C@@H](CC=O)OCO1	34441162	572081940	/nfs/dbraw/zinc/08/19/40/572081940.db2.gz	USMAKJYFQDYSGH-HTQZYQBOSA-N	0	0	169.180	0.621	10	30		ACEERN
C#C[C@H](C)[C@H](O)[C@@H](C)CO	34448307	572082132	/nfs/dbraw/zinc/08/21/32/572082132.db2.gz	AXVKYSWRRXBHTP-FXQIFTODSA-N	0	0	142.198	0.245	10	30		ACEERN
O=C1C=C[C@@]2(O)CCCO[C@@H]12	34448504	572082141	/nfs/dbraw/zinc/08/21/41/572082141.db2.gz	VIOPBOMPEZATBK-YUMQZZPRSA-N	0	0	154.165	0.035	10	30		ACEERN
CC(=N/NC(N)=S)/C(C)=N/O	16890894	572082160	/nfs/dbraw/zinc/08/21/60/572082160.db2.gz	JYFXRMZMTBRMHZ-CITSBAIRSA-N	0	0	174.229	0.046	10	30		ACEERN
C=C(C[NH2+]C[C@H](C)N(C)C)C(=O)[O-]	235122620	572082225	/nfs/dbraw/zinc/08/22/25/572082225.db2.gz	OHKXFXAUCJKNDV-QMMMGPOBSA-N	0	0	186.255	0.167	10	30		ACEERN
CC1=CC(=O)c2cn(C)nc2C1=O	34427796	572082338	/nfs/dbraw/zinc/08/23/38/572082338.db2.gz	ZLGXRTUOGPOWTJ-UHFFFAOYSA-N	0	0	176.175	0.745	10	30		ACEERN
C=CC1(C(=O)OCC)COCOC1	219586982	572082372	/nfs/dbraw/zinc/08/23/72/572082372.db2.gz	YAJCRLZPUDLIET-UHFFFAOYSA-N	0	0	186.207	0.726	10	30		ACEERN
C[C@@H]1C=CC(=O)[C@@H](C)O1	34448111	572082390	/nfs/dbraw/zinc/08/23/90/572082390.db2.gz	ZJTOOLLBLOGTDH-PHDIDXHHSA-N	0	0	126.155	0.919	10	30		ACEERN
CCN(CC#N)CCCC(=O)NC	82672606	572082428	/nfs/dbraw/zinc/08/24/28/572082428.db2.gz	GAQGFFPNOWIYRI-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
CS(=O)(=O)OCc1ccco1	34439030	572082453	/nfs/dbraw/zinc/08/24/53/572082453.db2.gz	OLDJERWYJWDASI-UHFFFAOYSA-N	0	0	176.193	0.756	10	30		ACEERN
CCCN(CC#N)CCCC(=O)NC	82672610	572082557	/nfs/dbraw/zinc/08/25/57/572082557.db2.gz	QZFCWTVAKSJZQB-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
O=C1CCCC=C1[C@@H]1COCCN1O	34455324	572082778	/nfs/dbraw/zinc/08/27/78/572082778.db2.gz	FGCXTWWWHFWHEA-VIFPVBQESA-N	0	0	197.234	0.756	10	30	in-vivo	ACEERN
CC(C)[C@@H](O)CN(CC#N)CC#N	300931289	572082993	/nfs/dbraw/zinc/08/29/93/572082993.db2.gz	WBPWMSQSCIMCON-VIFPVBQESA-N	0	0	181.239	0.352	10	30		ACEERN
C=CCCC(=O)CO	34450655	572083088	/nfs/dbraw/zinc/08/30/88/572083088.db2.gz	AKNUCNDSDYSMNQ-UHFFFAOYSA-N	0	0	114.144	0.514	10	30		ACEERN
CNC(=O)CCCN(C)[C@@H](C)C#N	82672613	572083219	/nfs/dbraw/zinc/08/32/19/572083219.db2.gz	STTWVUHGVWUGBE-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
O=C1CCCC=C1[C@H]1COCCN1O	34455325	572083255	/nfs/dbraw/zinc/08/32/55/572083255.db2.gz	FGCXTWWWHFWHEA-SECBINFHSA-N	0	0	197.234	0.756	10	30	in-vivo	ACEERN
CCOCc1ccnc(/C(N)=N/O)c1	82668690	572083527	/nfs/dbraw/zinc/08/35/27/572083527.db2.gz	YJVUQGAIECXIBI-UHFFFAOYSA-N	0	0	195.222	0.713	10	30		ACEERN
N#CCCCNc1nnns1	34476302	572083546	/nfs/dbraw/zinc/08/35/46/572083546.db2.gz	LNOKLKDILVFEPD-UHFFFAOYSA-N	0	0	169.213	0.649	10	30		ACEERN
Cc1oc(=O)ccc1O	34475656	572083696	/nfs/dbraw/zinc/08/36/96/572083696.db2.gz	CFPUUQQSWUXBIL-SCSAIBSYSA-N	0	0	126.111	0.057	10	30		ACEERN
C#CCCC(=O)NC[C@@H](C)CO	235115438	572083723	/nfs/dbraw/zinc/08/37/23/572083723.db2.gz	WAZSFWPAWBJEOT-MRVPVSSYSA-N	0	0	169.224	0.144	10	30		ACEERN
CC(=N\O)/C(C)=N/NC(N)=S	16890895	572083951	/nfs/dbraw/zinc/08/39/51/572083951.db2.gz	JYFXRMZMTBRMHZ-DDEWIXKASA-N	0	0	174.229	0.046	10	30		ACEERN
CCCC(O)=CC=O	34469091	572083869	/nfs/dbraw/zinc/08/38/69/572083869.db2.gz	PVLKSJIUOKAUMV-UHFFFAOYSA-N	0	0	114.144	0.945	10	30		ACEERN
CC[C@H](C=O)[C@H](C)O	34454774	572083935	/nfs/dbraw/zinc/08/39/35/572083935.db2.gz	LCPCVJFTTGDOSW-NTSWFWBYSA-N	0	0	116.160	0.592	10	30		ACEERN
CC[C@H](C=O)[C@@H](C)O	34454772	572084088	/nfs/dbraw/zinc/08/40/88/572084088.db2.gz	LCPCVJFTTGDOSW-PHDIDXHHSA-N	0	0	116.160	0.592	10	30		ACEERN
CNC(=O)O[C@H]1C=CC(=O)[C@@H](C)O1	34463249	572084146	/nfs/dbraw/zinc/08/41/46/572084146.db2.gz	NXLVIKNRPKJXPQ-VDTYLAMSSA-N	0	0	185.179	0.213	10	30		ACEERN
CC[C@@H](C=O)[C@H](C)O	34454773	572084151	/nfs/dbraw/zinc/08/41/51/572084151.db2.gz	LCPCVJFTTGDOSW-WDSKDSINSA-N	0	0	116.160	0.592	10	30		ACEERN
Cc1oc(=O)ccc1O	34475657	572084179	/nfs/dbraw/zinc/08/41/79/572084179.db2.gz	CFPUUQQSWUXBIL-BYPYZUCNSA-N	0	0	126.111	0.057	10	30		ACEERN
C=CCNCc1nc(N(C)C)n[nH]1	300930936	572084331	/nfs/dbraw/zinc/08/43/31/572084331.db2.gz	MLJGGPHRPABTJT-UHFFFAOYSA-N	0	0	181.243	0.146	10	30		ACEERN
CC(C)[C@H](O)CN(CC#N)CC#N	300931287	572084681	/nfs/dbraw/zinc/08/46/81/572084681.db2.gz	WBPWMSQSCIMCON-SECBINFHSA-N	0	0	181.239	0.352	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H](O)C(F)(F)F	82681215	572084515	/nfs/dbraw/zinc/08/45/15/572084515.db2.gz	SMYOWCPKNNFETM-RITPCOANSA-N	0	0	196.172	0.753	10	30		ACEERN
CC[C@@H](C=O)[C@@H](C)O	34454771	572084518	/nfs/dbraw/zinc/08/45/18/572084518.db2.gz	LCPCVJFTTGDOSW-RITPCOANSA-N	0	0	116.160	0.592	10	30		ACEERN
COCOC[C@@H](C)CC=O	34454839	572084688	/nfs/dbraw/zinc/08/46/88/572084688.db2.gz	YKVLMEROYMMBHT-ZETCQYMHSA-N	0	0	146.186	0.832	10	30		ACEERN
C/C=C/C=N/OCCO	34454790	572084694	/nfs/dbraw/zinc/08/46/94/572084694.db2.gz	PEDNPBQKIGUKSU-AOGGBPEJSA-N	0	0	129.159	0.557	10	30		ACEERN
C#CCNCc1nc(CC(C)C)no1	82685240	572084886	/nfs/dbraw/zinc/08/48/86/572084886.db2.gz	KTZFNAXLXOEJPZ-UHFFFAOYSA-N	0	0	193.250	0.991	10	30		ACEERN
CC1(C)OC[C@@H](/C=C/C(=O)CO)O1	34479983	572085068	/nfs/dbraw/zinc/08/50/68/572085068.db2.gz	ZKOULUVYEHRHHG-MPJRPATESA-N	0	0	186.207	0.256	10	30		ACEERN
C=C[C@@H](NOCC(C)C)C(=O)OC	300932543	572085072	/nfs/dbraw/zinc/08/50/72/572085072.db2.gz	BVGXORZFSANKII-MRVPVSSYSA-N	0	0	187.239	0.891	10	30		ACEERN
CCN(C(=O)C/C(N)=N/O)C1CC1	37080324	572085509	/nfs/dbraw/zinc/08/55/09/572085509.db2.gz	PSLRHNUKDQNATO-UHFFFAOYSA-N	0	0	185.227	0.134	10	30		ACEERN
C=C[C@H]([NH2+][C@H](CC)COC)C(=O)[O-]	300932502	572085859	/nfs/dbraw/zinc/08/58/59/572085859.db2.gz	BUSXYLRNTAMDAI-SFYZADRCSA-N	0	0	187.239	0.640	10	30		ACEERN
C#CCCNC(=O)CCCOCC	82699204	572085903	/nfs/dbraw/zinc/08/59/03/572085903.db2.gz	PAMLNNUSAKRNBC-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](CC)COC)C(=O)[O-]	300932503	572085995	/nfs/dbraw/zinc/08/59/95/572085995.db2.gz	BUSXYLRNTAMDAI-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
C[C@@H]1C[C@@H](O)C=CC1=O	42963622	572086217	/nfs/dbraw/zinc/08/62/17/572086217.db2.gz	NLVFVKDQCUAOQA-RITPCOANSA-N	0	0	126.155	0.512	10	30		ACEERN
CO[C@@H]1CC(C=O)C[C@@H](OC)O1	34479393	572086310	/nfs/dbraw/zinc/08/63/10/572086310.db2.gz	TULBZVKLWFTKNT-YUMQZZPRSA-N	0	0	174.196	0.557	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@H](O)C(F)(F)F	82681214	572086569	/nfs/dbraw/zinc/08/65/69/572086569.db2.gz	SMYOWCPKNNFETM-WDSKDSINSA-N	0	0	196.172	0.753	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](CC)COC)C(=O)[O-]	300932500	572086558	/nfs/dbraw/zinc/08/65/58/572086558.db2.gz	BUSXYLRNTAMDAI-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
O=C1C[C@@H]2C=CC(=O)[C@@H]2O1	34478524	572086432	/nfs/dbraw/zinc/08/64/32/572086432.db2.gz	GRLKPRPXQRGUHZ-MHTLYPKNSA-N	0	0	138.122	0.057	10	30		ACEERN
CC1(C)OC[C@]2(CC=C(CO)C2=O)O1	34484761	572086436	/nfs/dbraw/zinc/08/64/36/572086436.db2.gz	RQMLEAFCDXJABO-JTQLQIEISA-N	0	0	198.218	0.400	10	30		ACEERN
C[C@H]1OC(=O)N(C)[C@H]1C=O	34478641	572086835	/nfs/dbraw/zinc/08/68/35/572086835.db2.gz	LMOANKFRWYSKCH-UHNVWZDZSA-N	0	0	143.142	0.024	10	30		ACEERN
O=CC[C@@H]1CCOC1=O	34478468	572086944	/nfs/dbraw/zinc/08/69/44/572086944.db2.gz	VYROBAREQYYGME-RXMQYKEDSA-N	0	0	128.127	0.139	10	30		ACEERN
CC1=CC(=O)C[C@@H]1O	34478413	572087003	/nfs/dbraw/zinc/08/70/03/572087003.db2.gz	KIVGTAHFUGZMGW-LURJTMIESA-N	0	0	112.128	0.266	10	30		ACEERN
C[C@H]1CC(=O)C2=CNC(=[NH2+])NN=C2C1	16957825	572087009	/nfs/dbraw/zinc/08/70/09/572087009.db2.gz	KRVBNHQZBBGXIQ-RXMQYKEDSA-N	0	0	192.222	0.143	10	30		ACEERN
CC[C@@H]1OC(CO)=CC(=O)[C@@H]1C	34479265	572087011	/nfs/dbraw/zinc/08/70/11/572087011.db2.gz	NPGAWSVRKYPIEU-RCOVLWMOSA-N	0	0	170.208	0.877	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](CC)COC)C(=O)[O-]	300932501	572087101	/nfs/dbraw/zinc/08/71/01/572087101.db2.gz	BUSXYLRNTAMDAI-JGVFFNPUSA-N	0	0	187.239	0.640	10	30		ACEERN
CN(C(=O)C/C(N)=N/O)C1CCCC1	37093066	572087110	/nfs/dbraw/zinc/08/71/10/572087110.db2.gz	JGPATLYUJROPCZ-UHFFFAOYSA-N	0	0	199.254	0.524	10	30		ACEERN
O=CC[C@H]1CCOC1=O	34478470	572087168	/nfs/dbraw/zinc/08/71/68/572087168.db2.gz	VYROBAREQYYGME-YFKPBYRVSA-N	0	0	128.127	0.139	10	30		ACEERN
CC1(C)OC[C@@]2(CC=C(CO)C2=O)O1	34484762	572087116	/nfs/dbraw/zinc/08/71/16/572087116.db2.gz	RQMLEAFCDXJABO-SNVBAGLBSA-N	0	0	198.218	0.400	10	30		ACEERN
CCCn1cc([C@@H](O)C=O)cn1	84990838	572087125	/nfs/dbraw/zinc/08/71/25/572087125.db2.gz	WRTMKQRRSMQTEU-QMMMGPOBSA-N	0	0	168.196	0.525	10	30		ACEERN
C=C[C@H](NOCC(C)C)C(=O)OC	300932547	572087188	/nfs/dbraw/zinc/08/71/88/572087188.db2.gz	BVGXORZFSANKII-QMMMGPOBSA-N	0	0	187.239	0.891	10	30		ACEERN
[N-]=[N+]=Nc1n[nH]cc1C(N)=O	16952135	572087189	/nfs/dbraw/zinc/08/71/89/572087189.db2.gz	FCKPCCJOYJPLHO-UHFFFAOYSA-N	0	0	152.117	0.450	10	30		ACEERN
O=C[C@@H](O)CCC[C@H]1CCCO1	84991100	572087319	/nfs/dbraw/zinc/08/73/19/572087319.db2.gz	GVTYZCRWNOEDDL-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
COC(=O)[C@@H](C#N)CCOC1CC1	711705703	572087352	/nfs/dbraw/zinc/08/73/52/572087352.db2.gz	VSTDTFXBTWEQOI-SSDOTTSWSA-N	0	0	183.207	0.868	10	30		ACEERN
CCn1nc(C)cc1C[C@H](O)C=O	84991324	572087353	/nfs/dbraw/zinc/08/73/53/572087353.db2.gz	JIDJMULWRINICZ-VIFPVBQESA-N	0	0	182.223	0.314	10	30		ACEERN
COC(=O)C1(C#N)CCC(=O)CC1	34500063	572087489	/nfs/dbraw/zinc/08/74/89/572087489.db2.gz	PHZBLMUMDUECQQ-UHFFFAOYSA-N	0	0	181.191	0.812	10	30		ACEERN
CC(C)=NOC[C@H](C)O	34515733	572087738	/nfs/dbraw/zinc/08/77/38/572087738.db2.gz	OEKUTWAWBRHWCM-LURJTMIESA-N	0	0	131.175	0.780	10	30		ACEERN
C=CCCC(=O)N1CC(CO)C1	84987335	572087586	/nfs/dbraw/zinc/08/75/86/572087586.db2.gz	VZDNWSZCLHSAAS-UHFFFAOYSA-N	0	0	169.224	0.403	10	30		ACEERN
O=C[C@@H](O)CCC[C@@H]1CCCO1	84991101	572087684	/nfs/dbraw/zinc/08/76/84/572087684.db2.gz	GVTYZCRWNOEDDL-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
C[C@@H]1CC(=O)C2=CNC(=[NH2+])NN=C2C1	16957823	572088137	/nfs/dbraw/zinc/08/81/37/572088137.db2.gz	KRVBNHQZBBGXIQ-YFKPBYRVSA-N	0	0	192.222	0.143	10	30		ACEERN
CC[C@@H](C)n1ccc(C[C@@H](O)C=O)n1	84991296	572088144	/nfs/dbraw/zinc/08/81/44/572088144.db2.gz	HYLCNYUJLSUAFU-PSASIEDQSA-N	0	0	196.250	0.956	10	30		ACEERN
CCc1cc(C[C@@H](O)C=O)n(CC)n1	84990600	572087999	/nfs/dbraw/zinc/08/79/99/572087999.db2.gz	QNIUJDHYMJBAGL-SNVBAGLBSA-N	0	0	196.250	0.568	10	30		ACEERN
CN(CC1CC(O)C1)C(=O)CS	84984929	572088071	/nfs/dbraw/zinc/08/80/71/572088071.db2.gz	ITCYTHOIZOWFGM-UHFFFAOYSA-N	0	0	189.280	0.146	10	30		ACEERN
CCc1cc(C[C@H](O)C=O)n(C)n1	84991110	572088092	/nfs/dbraw/zinc/08/80/92/572088092.db2.gz	JPBUZBMMTXJAOE-VIFPVBQESA-N	0	0	182.223	0.085	10	30		ACEERN
C=CCOC(=O)N1CC(CO)C1	84987009	572088104	/nfs/dbraw/zinc/08/81/04/572088104.db2.gz	ZROONDQISADWRK-UHFFFAOYSA-N	0	0	171.196	0.233	10	30		ACEERN
C#C[C@@H](NC(=O)CCCO)C(C)C	300930416	572088121	/nfs/dbraw/zinc/08/81/21/572088121.db2.gz	NRAVZLKDPBFCGH-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
CC(C)=NOC[C@@H](C)O	34515734	572088419	/nfs/dbraw/zinc/08/84/19/572088419.db2.gz	OEKUTWAWBRHWCM-ZCFIWIBFSA-N	0	0	131.175	0.780	10	30		ACEERN
CC[C@H](C)n1ccc(C[C@H](O)C=O)n1	84991298	572088424	/nfs/dbraw/zinc/08/84/24/572088424.db2.gz	HYLCNYUJLSUAFU-WPRPVWTQSA-N	0	0	196.250	0.956	10	30		ACEERN
N#CC/C=C/CO	34514015	572088501	/nfs/dbraw/zinc/08/85/01/572088501.db2.gz	WPVGCOZUWLMELF-HNQUOIGGSA-N	0	0	97.117	0.449	10	30		ACEERN
O=C[C@H](O)CCC[C@H]1CCCO1	84991103	572088744	/nfs/dbraw/zinc/08/87/44/572088744.db2.gz	GVTYZCRWNOEDDL-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
CC[C@H](CC#N)N1CC(CO)C1	84988603	572088760	/nfs/dbraw/zinc/08/87/60/572088760.db2.gz	HJNZOLYWPFXXEP-SECBINFHSA-N	0	0	168.240	0.603	10	30		ACEERN
COC(=O)C1=CC[C@H](C=O)C=CO1	34500106	572088776	/nfs/dbraw/zinc/08/87/76/572088776.db2.gz	SVYCGBMNOPRVDZ-ZETCQYMHSA-N	0	0	182.175	0.792	10	30		ACEERN
CS(=O)(=O)OCC#C/C=C\Cl	34501188	572088783	/nfs/dbraw/zinc/08/87/83/572088783.db2.gz	IFPUYGOXKUVRHI-HYXAFXHYSA-N	0	0	194.639	0.719	10	30		ACEERN
CC(C)S(=O)(=O)CCC=O	34499107	572089052	/nfs/dbraw/zinc/08/90/52/572089052.db2.gz	BPNYLEVIQPXVQR-UHFFFAOYSA-N	0	0	164.226	0.399	10	30		ACEERN
COc1ccccc1C[C@@H](O)C=O	84991146	572089073	/nfs/dbraw/zinc/08/90/73/572089073.db2.gz	NLZNAEHMZXKMDG-SECBINFHSA-N	0	0	180.203	0.798	10	30		ACEERN
C=CC[C@@H](O)[C@H]1[C@H](C)OC(=O)N1C	34500413	572089078	/nfs/dbraw/zinc/08/90/78/572089078.db2.gz	XCWNZYCYEXTYAA-XLPZGREQSA-N	0	0	185.223	0.763	10	30		ACEERN
CC(C)Cn1ncnc1C[C@@H](O)C=O	84990895	572089083	/nfs/dbraw/zinc/08/90/83/572089083.db2.gz	QNGXCXNRZGQKRR-MRVPVSSYSA-N	0	0	197.238	0.036	10	30		ACEERN
CCCn1ccnc1[C@@H](O)C=O	84990664	572089122	/nfs/dbraw/zinc/08/91/22/572089122.db2.gz	KQAVBUBDTXXPEO-ZETCQYMHSA-N	0	0	168.196	0.525	10	30		ACEERN
CCc1cc(C[C@@H](O)C=O)n(C)n1	84991113	572089155	/nfs/dbraw/zinc/08/91/55/572089155.db2.gz	JPBUZBMMTXJAOE-SECBINFHSA-N	0	0	182.223	0.085	10	30		ACEERN
COC(=O)C1=CC[C@@H](C=O)C=CO1	34500109	572089209	/nfs/dbraw/zinc/08/92/09/572089209.db2.gz	SVYCGBMNOPRVDZ-SSDOTTSWSA-N	0	0	182.175	0.792	10	30		ACEERN
CC=C=CC(=O)C(=O)OC	79456669	572089234	/nfs/dbraw/zinc/08/92/34/572089234.db2.gz	KKQVDLKBONTENT-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
C/C=C/C(=O)C[C@@H](C)O	34514949	572089362	/nfs/dbraw/zinc/08/93/62/572089362.db2.gz	URLFXTNOVJHWDW-FCJGRKLLSA-N	0	0	128.171	0.903	10	30		ACEERN
C#C[C@H](NC(=O)CCCO)C(C)C	300930418	572089370	/nfs/dbraw/zinc/08/93/70/572089370.db2.gz	NRAVZLKDPBFCGH-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
CCn1cc(C[C@@H](O)C=O)cn1	84990764	572089397	/nfs/dbraw/zinc/08/93/97/572089397.db2.gz	NQVZRXGADIACKX-MRVPVSSYSA-N	0	0	168.196	0.005	10	30		ACEERN
CC(C)n1ccc(C[C@@H](O)C=O)n1	84990957	572089419	/nfs/dbraw/zinc/08/94/19/572089419.db2.gz	GFASDYOHJCPCMJ-SECBINFHSA-N	0	0	182.223	0.566	10	30		ACEERN
[NH3+][C@H](C=O)C1CCCC1	79602258	572089677	/nfs/dbraw/zinc/08/96/77/572089677.db2.gz	XRLQRPLUCHBTBF-SSDOTTSWSA-N	0	0	127.187	0.703	10	30		ACEERN
CCCn1nccc1[C@@H](O)C=O	84990659	572089698	/nfs/dbraw/zinc/08/96/98/572089698.db2.gz	DQKDUKRQRVNEFZ-QMMMGPOBSA-N	0	0	168.196	0.525	10	30		ACEERN
CC[C@@H](O)C(C)(C)C=O	34540446	572089858	/nfs/dbraw/zinc/08/98/58/572089858.db2.gz	XSWKVZHUQMBIEH-ZCFIWIBFSA-N	0	0	130.187	0.982	10	30		ACEERN
CCn1nc(C)cc1C[C@@H](O)C=O	84991326	572089877	/nfs/dbraw/zinc/08/98/77/572089877.db2.gz	JIDJMULWRINICZ-SECBINFHSA-N	0	0	182.223	0.314	10	30		ACEERN
C[C@@H](C#N)/C=C/CO	34528704	572090145	/nfs/dbraw/zinc/09/01/45/572090145.db2.gz	FNSHERHSAXFLAB-YRFDSLTASA-N	0	0	111.144	0.695	10	30		ACEERN
O=C[C@H](O)COCc1ccccc1	34534178	572089944	/nfs/dbraw/zinc/08/99/44/572089944.db2.gz	CXUPCVJCGJSHDV-JTQLQIEISA-N	0	0	180.203	0.763	10	30		ACEERN
O=C1C=CC(=O)c2c(CO)coc21	34534143	572090066	/nfs/dbraw/zinc/09/00/66/572090066.db2.gz	CUDOHTROKYTDBF-UHFFFAOYSA-N	0	0	178.143	0.707	10	30		ACEERN
C#CC(=O)NCC(=O)c1ccccc1	219642108	572090075	/nfs/dbraw/zinc/09/00/75/572090075.db2.gz	CHNDPPIVOMUQKQ-UHFFFAOYSA-N	0	0	187.198	0.619	10	30		ACEERN
COC(C#CC(OC)OC)OC	34519063	572090171	/nfs/dbraw/zinc/09/01/71/572090171.db2.gz	IXNAXQITDUBOFI-UHFFFAOYSA-N	0	0	174.196	0.228	10	30		ACEERN
CC1(C)O[C@H]([C@@H]2CO2)[C@@H]([C@@H]2CO2)O1	34534319	572090191	/nfs/dbraw/zinc/09/01/91/572090191.db2.gz	TYISXKCAFNKLQV-RULNZFCNSA-N	0	0	186.207	0.304	10	30		ACEERN
CNC1=C(C(C)=O)C(=O)NC(C)(C)C1	34538891	572090305	/nfs/dbraw/zinc/09/03/05/572090305.db2.gz	DHHPJKUFUGKULF-UHFFFAOYSA-N	0	0	196.250	0.347	10	30		ACEERN
CC[C@H](O)C(C)(C)C=O	34540444	572090590	/nfs/dbraw/zinc/09/05/90/572090590.db2.gz	XSWKVZHUQMBIEH-LURJTMIESA-N	0	0	130.187	0.982	10	30		ACEERN
CC[C@](C)(C=O)C1OCCO1	34529872	572090621	/nfs/dbraw/zinc/09/06/21/572090621.db2.gz	CWPKRKUFSOBSNK-MRVPVSSYSA-N	0	0	158.197	0.975	10	30		ACEERN
N#Cc1cnn2c(=S)nc[nH]c12	17005202	572090667	/nfs/dbraw/zinc/09/06/67/572090667.db2.gz	HVSNCIRWGOKNSJ-UHFFFAOYSA-N	0	0	177.192	0.659	10	30		ACEERN
CC1=C2OCOC2=CC(=O)C1=O	34540288	572090717	/nfs/dbraw/zinc/09/07/17/572090717.db2.gz	JRRQNEISCCKFFA-UHFFFAOYSA-N	0	0	166.132	0.300	10	30		ACEERN
N#Cc1ccc(OC2COC2)cc1N	165345937	572090724	/nfs/dbraw/zinc/09/07/24/572090724.db2.gz	UOWGMCHCUNNSDM-UHFFFAOYSA-N	0	0	190.202	0.918	10	30		ACEERN
[NH3+][C@@]1(C(=O)[O-])CC2=CC(=O)C[C@@H]2C1	34534203	572090817	/nfs/dbraw/zinc/09/08/17/572090817.db2.gz	ISTVIORPYDGDBS-MUWHJKNJSA-N	0	0	181.191	0.078	10	30		ACEERN
C[C@H](C#N)/C=C/CO	34528703	572090929	/nfs/dbraw/zinc/09/09/29/572090929.db2.gz	FNSHERHSAXFLAB-SZKDQXIBSA-N	0	0	111.144	0.695	10	30		ACEERN
CC(C)[C@@H]1NCCC(=O)N1O	34528146	572090986	/nfs/dbraw/zinc/09/09/86/572090986.db2.gz	HOZUSVJKQORWGA-SSDOTTSWSA-N	0	0	158.201	0.180	10	30		ACEERN
[NH3+][C@]1(C(=O)[O-])CC2=CC(=O)C[C@@H]2C1	34534205	572091153	/nfs/dbraw/zinc/09/11/53/572091153.db2.gz	ISTVIORPYDGDBS-HZGVNTEJSA-N	0	0	181.191	0.078	10	30		ACEERN
CCCN(CC)C(=O)C/C(N)=N/O	37095418	572091190	/nfs/dbraw/zinc/09/11/90/572091190.db2.gz	CBRZZGJPYGVPQK-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
CC[C@@](C)(C=O)C1OCCO1	34529870	572091222	/nfs/dbraw/zinc/09/12/22/572091222.db2.gz	CWPKRKUFSOBSNK-QMMMGPOBSA-N	0	0	158.197	0.975	10	30		ACEERN
[NH3+][C@@]1(C(=O)[O-])CC2=CC(=O)C[C@H]2C1	34534204	572091259	/nfs/dbraw/zinc/09/12/59/572091259.db2.gz	ISTVIORPYDGDBS-RCOVLWMOSA-N	0	0	181.191	0.078	10	30		ACEERN
COC(=O)[C@@H]1C=C[C@@H]2C=CC(=O)[C@@H]21	34534145	572091403	/nfs/dbraw/zinc/09/14/03/572091403.db2.gz	HCNPBKFNGNCKHT-BHNWBGBOSA-N	0	0	178.187	0.717	10	30		ACEERN
CC1(C)OC[C@H](C[C@H](N)C#N)O1	34540405	572091491	/nfs/dbraw/zinc/09/14/91/572091491.db2.gz	JCYVAYKWXYUKMO-BQBZGAKWSA-N	0	0	170.212	0.379	10	30		ACEERN
CC(C)[C@@H]1NC(C)(C)N(O)C1=O	238167243	572091529	/nfs/dbraw/zinc/09/15/29/572091529.db2.gz	DPULOXTUUXOZOQ-LURJTMIESA-N	0	0	172.228	0.568	10	30		ACEERN
CCC[C@@H]1O[C@H]1[C@H](C)O	34528846	572091603	/nfs/dbraw/zinc/09/16/03/572091603.db2.gz	HTMRVZFZWGFEOT-ACZMJKKPSA-N	0	0	130.187	0.935	10	30		ACEERN
[NH3+][C@]1(C(=O)[O-])CC2=CC(=O)C[C@H]2C1	34534206	572091746	/nfs/dbraw/zinc/09/17/46/572091746.db2.gz	ISTVIORPYDGDBS-IMTBSYHQSA-N	0	0	181.191	0.078	10	30		ACEERN
CCOC(=NC#N)OCC	34539856	572091821	/nfs/dbraw/zinc/09/18/21/572091821.db2.gz	TWUGFCKFSMKNDS-UHFFFAOYSA-N	0	0	142.158	0.896	10	30		ACEERN
CCCN(C(=O)C/C(N)=N/O)C1CC1	37097679	572092029	/nfs/dbraw/zinc/09/20/29/572092029.db2.gz	BCHXKRLUWYURSC-UHFFFAOYSA-N	0	0	199.254	0.524	10	30		ACEERN
O=C1CCC=C1CCO	34551976	572092033	/nfs/dbraw/zinc/09/20/33/572092033.db2.gz	KYPSXNJMGRMAJH-UHFFFAOYSA-N	0	0	126.155	0.658	10	30		ACEERN
Cc1nnc(SC#CCO)s1	17087011	572092037	/nfs/dbraw/zinc/09/20/37/572092037.db2.gz	RUGMBSOCMDQIQF-UHFFFAOYSA-N	0	0	186.261	0.892	10	30		ACEERN
C=C1C(=O)O[C@H]2[C@H](O)O[C@H](CC)[C@@H]12	34540818	572092137	/nfs/dbraw/zinc/09/21/37/572092137.db2.gz	OZBDFIUQDQGBFC-JXOAFFINSA-N	0	0	184.191	0.211	10	30		ACEERN
C#CC(C)(C)[NH2+][C@@H](C=C)C(=O)[O-]	300934825	572092178	/nfs/dbraw/zinc/09/21/78/572092178.db2.gz	CIAOPEDZXODIOK-ZETCQYMHSA-N	0	0	167.208	0.627	10	30		ACEERN
C=CC[C@@H](C)OCCO	34552095	572092204	/nfs/dbraw/zinc/09/22/04/572092204.db2.gz	ORFUMAQJJXLWMW-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
Cc1cc(=O)[nH]c2c1C(=O)C=CC2=O	34562509	572092228	/nfs/dbraw/zinc/09/22/28/572092228.db2.gz	AEXYBXXYRZKXQL-UHFFFAOYSA-N	0	0	189.170	0.619	10	30		ACEERN
C[C@@H]1C(=O)OCC[C@H]1C=O	34557584	572092367	/nfs/dbraw/zinc/09/23/67/572092367.db2.gz	ZTHQSXWANHMBKN-WDSKDSINSA-N	0	0	142.154	0.385	10	30		ACEERN
C[C@@H](CO)[C@@H](C)NC(=O)CCS	235126529	572092584	/nfs/dbraw/zinc/09/25/84/572092584.db2.gz	KERZZMLSLCTYGO-NKWVEPMBSA-N	0	0	191.296	0.439	10	30		ACEERN
C#CCCC(=O)N[C@H](C)[C@@H](C)CO	235126355	572092588	/nfs/dbraw/zinc/09/25/88/572092588.db2.gz	DALGPOLCJJWUMQ-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
C/C(=N\N)c1ccco1	17047406	572092541	/nfs/dbraw/zinc/09/25/41/572092541.db2.gz	MTYFPTVSNAEVKN-VMPITWQZSA-N	0	0	124.143	0.962	10	30		ACEERN
CC[C@H](C#N)OC(C)=O	34540736	572092726	/nfs/dbraw/zinc/09/27/26/572092726.db2.gz	KWKNMOMRJHTQGA-ZCFIWIBFSA-N	0	0	127.143	0.852	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)CCS	235127407	572092793	/nfs/dbraw/zinc/09/27/93/572092793.db2.gz	FVDDLNBICOCSSS-LURJTMIESA-N	0	0	177.269	0.146	10	30		ACEERN
N#Cc1cc(OC2COC2)ccc1N	165353661	572094020	/nfs/dbraw/zinc/09/40/20/572094020.db2.gz	RJFVHQFTBHTKOM-UHFFFAOYSA-N	0	0	190.202	0.918	10	30		ACEERN
CNC1=C(C(=O)C(F)(F)F)CCO1	34546043	572092890	/nfs/dbraw/zinc/09/28/90/572092890.db2.gz	BFBBJQXRZLZVPU-UHFFFAOYSA-N	0	0	195.140	0.969	10	30		ACEERN
Cc1cc(C[C@@](C)(O)CC=O)n(C)n1	84996509	572092903	/nfs/dbraw/zinc/09/29/03/572092903.db2.gz	XITFRJVWSPKPPM-JTQLQIEISA-N	0	0	196.250	0.611	10	30		ACEERN
C=C[C@@H](NN)c1cc(OC)n(C)n1	300935025	572092926	/nfs/dbraw/zinc/09/29/26/572092926.db2.gz	JCRYLALIWVCZLC-ZCFIWIBFSA-N	0	0	182.227	0.119	10	30		ACEERN
CCn1nccc1[C@@](C)(O)CC=O	84996601	572092943	/nfs/dbraw/zinc/09/29/43/572092943.db2.gz	MHTOKRKEZYRCLP-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
C[C@@](O)(CC=O)Cc1ccccn1	84995975	572093000	/nfs/dbraw/zinc/09/30/00/572093000.db2.gz	WMPRTSNAIZTFOA-SNVBAGLBSA-N	0	0	179.219	0.964	10	30		ACEERN
Cn1cc(C[C@](C)(O)CC=O)cn1	84996561	572093192	/nfs/dbraw/zinc/09/31/92/572093192.db2.gz	SGQNUELQXDBFBU-SECBINFHSA-N	0	0	182.223	0.303	10	30		ACEERN
Cn1cc(C[C@@](C)(O)CC=O)cn1	84996562	572093270	/nfs/dbraw/zinc/09/32/70/572093270.db2.gz	SGQNUELQXDBFBU-VIFPVBQESA-N	0	0	182.223	0.303	10	30		ACEERN
CCn1ncnc1C[C@@](C)(O)CC=O	84995979	572093330	/nfs/dbraw/zinc/09/33/30/572093330.db2.gz	OUWOLMDULOBPFD-VIFPVBQESA-N	0	0	197.238	0.181	10	30		ACEERN
CCn1ncnc1C[C@](C)(O)CC=O	84995978	572093497	/nfs/dbraw/zinc/09/34/97/572093497.db2.gz	OUWOLMDULOBPFD-SECBINFHSA-N	0	0	197.238	0.181	10	30		ACEERN
CC1(C)OC[C@](C)(C=O)O1	34545617	572093545	/nfs/dbraw/zinc/09/35/45/572093545.db2.gz	WFKJHDYMTVWZOY-ZETCQYMHSA-N	0	0	144.170	0.727	10	30		ACEERN
CNN=Cc1cccnc1	17062281	572093632	/nfs/dbraw/zinc/09/36/32/572093632.db2.gz	QBOOTHMQNXGPJN-UHFFFAOYSA-N	0	0	135.170	0.635	10	30		ACEERN
CCn1cc([C@](C)(O)CC=O)cn1	84996022	572093639	/nfs/dbraw/zinc/09/36/39/572093639.db2.gz	XHBTZXMBFCEQAN-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C=O	34562818	572093670	/nfs/dbraw/zinc/09/36/70/572093670.db2.gz	VXGYZHBDTJKTTQ-JQCXWYLXSA-N	0	0	198.218	0.864	10	30		ACEERN
O=CCCC[C@@H]1CCC(=O)N1	34545655	572093680	/nfs/dbraw/zinc/09/36/80/572093680.db2.gz	ZLLVHSXYEQNZOA-SSDOTTSWSA-N	0	0	155.197	0.634	10	30		ACEERN
CC[C@@H](C#N)OC(C)=O	34540734	572093711	/nfs/dbraw/zinc/09/37/11/572093711.db2.gz	KWKNMOMRJHTQGA-LURJTMIESA-N	0	0	127.143	0.852	10	30		ACEERN
C=C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C=O	34562816	572093734	/nfs/dbraw/zinc/09/37/34/572093734.db2.gz	VXGYZHBDTJKTTQ-FNCVBFRFSA-N	0	0	198.218	0.864	10	30		ACEERN
CCn1nccc1[C@](C)(O)CC=O	84996598	572094887	/nfs/dbraw/zinc/09/48/87/572094887.db2.gz	MHTOKRKEZYRCLP-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
CC(=O)O[C@@H]1C=C(C)[C@H](O)[C@@H]2O[C@@H]21	34556651	572093796	/nfs/dbraw/zinc/09/37/96/572093796.db2.gz	FBMDGZNFNRYUNF-XAVMHZPKSA-N	0	0	184.191	0.006	10	30		ACEERN
C#CC(C)(C)[NH2+][C@H](C=C)C(=O)[O-]	300934824	572093799	/nfs/dbraw/zinc/09/37/99/572093799.db2.gz	CIAOPEDZXODIOK-SSDOTTSWSA-N	0	0	167.208	0.627	10	30		ACEERN
C#CC[C@@](C)(O)CC(OC)OC	84995816	572093803	/nfs/dbraw/zinc/09/38/03/572093803.db2.gz	LWRNFAWDHNVONF-SECBINFHSA-N	0	0	172.224	0.770	10	30		ACEERN
C#CC[C@](C)(O)CC(OC)OC	84995818	572093854	/nfs/dbraw/zinc/09/38/54/572093854.db2.gz	LWRNFAWDHNVONF-VIFPVBQESA-N	0	0	172.224	0.770	10	30		ACEERN
C=C[C@H](NN)c1cc(OC)n(C)n1	300935021	572093869	/nfs/dbraw/zinc/09/38/69/572093869.db2.gz	JCRYLALIWVCZLC-LURJTMIESA-N	0	0	182.227	0.119	10	30		ACEERN
C[C@@](O)(CC=O)Cc1ccncc1	84996414	572094096	/nfs/dbraw/zinc/09/40/96/572094096.db2.gz	UYGCZTUIKIZBCA-SNVBAGLBSA-N	0	0	179.219	0.964	10	30		ACEERN
O=C1CC2(C=C1Cl)OCCO2	34547864	572094102	/nfs/dbraw/zinc/09/41/02/572094102.db2.gz	AUZGEYRGJUNAHN-UHFFFAOYSA-N	0	0	174.583	0.825	10	30		ACEERN
C[C@](O)(CC=O)Cc1ccnc(N)c1	84996380	572094167	/nfs/dbraw/zinc/09/41/67/572094167.db2.gz	XZWIJOJCDFINGF-JTQLQIEISA-N	0	0	194.234	0.546	10	30		ACEERN
CC(C)=CC[NH2+][C@@H](CS)C(=O)[O-]	113597080	572094180	/nfs/dbraw/zinc/09/41/80/572094180.db2.gz	PGSOFWOYBQXDSO-ZETCQYMHSA-N	0	0	189.280	0.925	10	30		ACEERN
CCn1ccnc1[C@@](C)(O)CC=O	84996679	572094332	/nfs/dbraw/zinc/09/43/32/572094332.db2.gz	RFEBRPLHQWRUQQ-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
CC(C)CN(C)C(=O)C/C(N)=N/O	37109069	572094508	/nfs/dbraw/zinc/09/45/08/572094508.db2.gz	SUZRMONPXACNFO-UHFFFAOYSA-N	0	0	187.243	0.237	10	30		ACEERN
C[C@@](O)(CC=O)Cc1cccnc1N	84995948	572094416	/nfs/dbraw/zinc/09/44/16/572094416.db2.gz	BXGGOARVERDTMG-SNVBAGLBSA-N	0	0	194.234	0.546	10	30		ACEERN
CCn1cc(C[C@@](C)(O)CC=O)cn1	84996184	572094447	/nfs/dbraw/zinc/09/44/47/572094447.db2.gz	KQVUWCCQMKBXHW-JTQLQIEISA-N	0	0	196.250	0.786	10	30		ACEERN
CC1=CC2(C=CC1=O)OCCO2	34582759	572094914	/nfs/dbraw/zinc/09/49/14/572094914.db2.gz	IGWHZUASSYNJKY-UHFFFAOYSA-N	0	0	166.176	0.815	10	30		ACEERN
C#CCCC(=O)N(C)[C@@H](C)CO	235127190	572094533	/nfs/dbraw/zinc/09/45/33/572094533.db2.gz	KGMPRXJTOWZNIK-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
CCn1ccnc1[C@](C)(O)CC=O	84996677	572094561	/nfs/dbraw/zinc/09/45/61/572094561.db2.gz	RFEBRPLHQWRUQQ-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
C[C@](O)(CC=O)Cc1ccccn1	84995977	572094599	/nfs/dbraw/zinc/09/45/99/572094599.db2.gz	WMPRTSNAIZTFOA-JTQLQIEISA-N	0	0	179.219	0.964	10	30		ACEERN
CN(O)C1=CC(=O)CCC1	34566687	572094601	/nfs/dbraw/zinc/09/46/01/572094601.db2.gz	RSYJLRKOSVAMEM-UHFFFAOYSA-N	0	0	141.170	0.944	10	30		ACEERN
CCn1cc(C[C@](C)(O)CC=O)cn1	84996182	572094621	/nfs/dbraw/zinc/09/46/21/572094621.db2.gz	KQVUWCCQMKBXHW-SNVBAGLBSA-N	0	0	196.250	0.786	10	30		ACEERN
C[C@](O)(CC=O)Cc1ccncc1	84996416	572094632	/nfs/dbraw/zinc/09/46/32/572094632.db2.gz	UYGCZTUIKIZBCA-JTQLQIEISA-N	0	0	179.219	0.964	10	30		ACEERN
COC1=CC(=O)CC12OCCO2	34572201	572094634	/nfs/dbraw/zinc/09/46/34/572094634.db2.gz	GYOUOFWWGDFTNK-UHFFFAOYSA-N	0	0	170.164	0.233	10	30		ACEERN
C[C@@](O)(CC=O)Cc1ccnc(N)c1	84996378	572094702	/nfs/dbraw/zinc/09/47/02/572094702.db2.gz	XZWIJOJCDFINGF-SNVBAGLBSA-N	0	0	194.234	0.546	10	30		ACEERN
C[C@](O)(CC=O)Cc1cccnc1N	84995950	572094752	/nfs/dbraw/zinc/09/47/52/572094752.db2.gz	BXGGOARVERDTMG-JTQLQIEISA-N	0	0	194.234	0.546	10	30		ACEERN
CC(=O)O[C@H]1C=C(CO)C(=O)CC1	34583184	572094755	/nfs/dbraw/zinc/09/47/55/572094755.db2.gz	PIOJUHIXOPYHPZ-MRVPVSSYSA-N	0	0	184.191	0.200	10	30		ACEERN
COCO[C@@H](C)CC=O	34582338	572094850	/nfs/dbraw/zinc/09/48/50/572094850.db2.gz	QMLOPHHMLMSUAU-LURJTMIESA-N	0	0	132.159	0.584	10	30		ACEERN
C#CCC(=O)N[C@H](C)[C@@H](C)CO	235126203	572095194	/nfs/dbraw/zinc/09/51/94/572095194.db2.gz	GIBYOFDOPAVBMN-JGVFFNPUSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@H](C)OC(C)=O	34566514	572095223	/nfs/dbraw/zinc/09/52/23/572095223.db2.gz	VYZUMTMOIBTDEL-YFKPBYRVSA-N	0	0	112.128	0.571	10	30		ACEERN
CO/N=C1/C(=O)Oc2ccccc21	34583016	572095295	/nfs/dbraw/zinc/09/52/95/572095295.db2.gz	NDDKPCSFXMYOEE-CSKARUKUSA-N	0	0	177.159	0.956	10	30		ACEERN
CCO[C@@H]1C=CC(=O)CO1	34566717	572095557	/nfs/dbraw/zinc/09/55/57/572095557.db2.gz	YFWBNHSYXGFXLE-ZETCQYMHSA-N	0	0	142.154	0.505	10	30		ACEERN
O=C1C=C2OC(=O)C(=O)C2CC1	34582755	572096195	/nfs/dbraw/zinc/09/61/95/572096195.db2.gz	AZLAAZFWPWKPSQ-UHFFFAOYSA-N	0	0	166.132	0.602	10	30		ACEERN
CCCCCOC/C(N)=N/O	37114342	572095896	/nfs/dbraw/zinc/09/58/96/572095896.db2.gz	YYKAIYBQOBRGJK-UHFFFAOYSA-N	0	0	160.217	0.940	10	30		ACEERN
CCN(O)C(=O)[C@H](O)C(C)C	238253702	572096186	/nfs/dbraw/zinc/09/61/86/572096186.db2.gz	UEJBHMLZRLTRMQ-ZCFIWIBFSA-N	0	0	161.201	0.241	10	30		ACEERN
CC#CC(=O)N1CCCC1	34580280	572095978	/nfs/dbraw/zinc/09/59/78/572095978.db2.gz	PEDNCWAWEWPUEQ-UHFFFAOYSA-N	0	0	137.182	0.632	10	30		ACEERN
CCN(O)C(=O)[C@@H](O)C(C)C	238253679	572095998	/nfs/dbraw/zinc/09/59/98/572095998.db2.gz	UEJBHMLZRLTRMQ-LURJTMIESA-N	0	0	161.201	0.241	10	30		ACEERN
CC(=O)O[C@@H]1C=C(CO)C(=O)CC1	34583186	572096068	/nfs/dbraw/zinc/09/60/68/572096068.db2.gz	PIOJUHIXOPYHPZ-QMMMGPOBSA-N	0	0	184.191	0.200	10	30		ACEERN
CC[C@H](C)N(C)C(=O)C/C(N)=N/O	37110817	572096571	/nfs/dbraw/zinc/09/65/71/572096571.db2.gz	DQRVWWXOUUNWOS-LURJTMIESA-N	0	0	187.243	0.380	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=CC[C@@H]1C	34593080	572097065	/nfs/dbraw/zinc/09/70/65/572097065.db2.gz	BNNKWFSVSSMACL-POYBYMJQSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@@H]1CC[N@@H+](C)C1)C(=O)[O-]	300936009	572097447	/nfs/dbraw/zinc/09/74/47/572097447.db2.gz	CQFAEVMZWYTKJO-DTWKUNHWSA-N	0	0	198.266	0.167	10	30		ACEERN
N#Cc1c(N)nc(Cl)nc1N	34589086	572097166	/nfs/dbraw/zinc/09/71/66/572097166.db2.gz	SSBDGGIFOJKRTP-UHFFFAOYSA-N	0	0	169.575	0.166	10	30		ACEERN
O=C[C@@H]1C[C@H]1[C@@H]1CCCC(=O)O1	34596521	572097305	/nfs/dbraw/zinc/09/73/05/572097305.db2.gz	BJLRZRBGFHEVOW-RNJXMRFFSA-N	0	0	168.192	0.917	10	30		ACEERN
C[C@@H](CC=O)C1OCCCO1	34588821	572097307	/nfs/dbraw/zinc/09/73/07/572097307.db2.gz	XFQBDBNTOMHRDY-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
CC[C@@H](C)N(C)C(=O)C/C(N)=N/O	37110816	572097423	/nfs/dbraw/zinc/09/74/23/572097423.db2.gz	DQRVWWXOUUNWOS-ZCFIWIBFSA-N	0	0	187.243	0.380	10	30		ACEERN
CC[C@@H](C=O)C(=O)OC	34589381	572097483	/nfs/dbraw/zinc/09/74/83/572097483.db2.gz	PCMAGGCVCMXDTQ-YFKPBYRVSA-N	0	0	130.143	0.385	10	30		ACEERN
CC[C@@H](C=O)C(=O)N(C)C	34596274	572097503	/nfs/dbraw/zinc/09/75/03/572097503.db2.gz	STRGHBRAPQLPHC-LURJTMIESA-N	0	0	143.186	0.300	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)CC=O	34596197	572097522	/nfs/dbraw/zinc/09/75/22/572097522.db2.gz	PSLBWYVDXNZKRR-RQJHMYQMSA-N	0	0	128.171	0.758	10	30		ACEERN
CC[NH2+][C@@H](C(=O)NO)C(C)C	238266132	572097529	/nfs/dbraw/zinc/09/75/29/572097529.db2.gz	IQZBBXNIDBTGRR-ZCFIWIBFSA-N	0	0	160.217	0.126	10	30		ACEERN
CC1(C)C(=O)N(O)C(C)(C)C1=O	238255242	572097556	/nfs/dbraw/zinc/09/75/56/572097556.db2.gz	QKKFTJXZCWZSIB-UHFFFAOYSA-N	0	0	171.196	0.592	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=CC[C@H]1C	34593079	572097559	/nfs/dbraw/zinc/09/75/59/572097559.db2.gz	BNNKWFSVSSMACL-HTRCEHHLSA-N	0	0	168.192	0.941	10	30		ACEERN
N#CCC[P@@](=O)([O-])[C@@H]1CCC[NH2+]1	34589688	572097684	/nfs/dbraw/zinc/09/76/84/572097684.db2.gz	OYLBBROYBPJKKV-SSDOTTSWSA-N	0	0	188.167	0.880	10	30		ACEERN
O=C[C@@H]1C(=O)O[C@H]2CC=C[C@H]21	17111400	572097868	/nfs/dbraw/zinc/09/78/68/572097868.db2.gz	OGZPLQJNQZVKHR-ACZMJKKPSA-N	0	0	152.149	0.303	10	30		ACEERN
CC1(C)O[C@@H]2C[C@](C)(C=O)O[C@@H]2O1	34596831	572097974	/nfs/dbraw/zinc/09/79/74/572097974.db2.gz	GHEVEWKVEVXSPQ-BKPPORCPSA-N	0	0	186.207	0.842	10	30		ACEERN
C#CC(C)(C)N[C@H](C(=O)OC)C1CC1	234530489	572098374	/nfs/dbraw/zinc/09/83/74/572098374.db2.gz	JPQAENJWRLNROJ-VIFPVBQESA-N	0	0	195.262	0.939	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=CC[C@H]1C	34593081	572098166	/nfs/dbraw/zinc/09/81/66/572098166.db2.gz	BNNKWFSVSSMACL-SVRRBLITSA-N	0	0	168.192	0.941	10	30		ACEERN
CC[C@H](C=O)C(=O)OC	34589383	572098259	/nfs/dbraw/zinc/09/82/59/572098259.db2.gz	PCMAGGCVCMXDTQ-RXMQYKEDSA-N	0	0	130.143	0.385	10	30		ACEERN
C#CC(C)(C)[NH2+][C@H](CC)C(=O)[O-]	82758943	572098298	/nfs/dbraw/zinc/09/82/98/572098298.db2.gz	JWSUVDLRMHZOSD-SSDOTTSWSA-N	0	0	169.224	0.851	10	30		ACEERN
C[C@H](CC=O)C1OCCCO1	34588823	572098431	/nfs/dbraw/zinc/09/84/31/572098431.db2.gz	XFQBDBNTOMHRDY-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=CC[C@@H]1C	34593082	572098500	/nfs/dbraw/zinc/09/85/00/572098500.db2.gz	BNNKWFSVSSMACL-XPUUQOCRSA-N	0	0	168.192	0.941	10	30		ACEERN
COP(=O)(OC)OCC=O	34592365	572098648	/nfs/dbraw/zinc/09/86/48/572098648.db2.gz	OWTVAYHEZQDCDO-UHFFFAOYSA-N	0	0	168.085	0.603	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H]1CC[N@@H+](C)C1)C(=O)[O-]	300936027	572098692	/nfs/dbraw/zinc/09/86/92/572098692.db2.gz	CQFAEVMZWYTKJO-RKDXNWHRSA-N	0	0	198.266	0.167	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CC[N@@H+](C)C1)C(=O)[O-]	300935999	572098714	/nfs/dbraw/zinc/09/87/14/572098714.db2.gz	CQFAEVMZWYTKJO-BDAKNGLRSA-N	0	0	198.266	0.167	10	30		ACEERN
CCC(O)=C(C)C=O	34596146	572098742	/nfs/dbraw/zinc/09/87/42/572098742.db2.gz	HFHZCESKBNQESK-RXMQYKEDSA-N	0	0	114.144	0.801	10	30		ACEERN
C[C@H](C=O)CC=O	34596132	572098825	/nfs/dbraw/zinc/09/88/25/572098825.db2.gz	BQPPGEDHWKAEDR-YFKPBYRVSA-N	0	0	100.117	0.410	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CC[N@@H+](C)C1)C(=O)[O-]	300936018	572098911	/nfs/dbraw/zinc/09/89/11/572098911.db2.gz	CQFAEVMZWYTKJO-IUCAKERBSA-N	0	0	198.266	0.167	10	30		ACEERN
C#CCC[NH2+][C@H](CC)C(=O)[O-]	82758947	572099369	/nfs/dbraw/zinc/09/93/69/572099369.db2.gz	FCJTYLUKIVDIFQ-SSDOTTSWSA-N	0	0	155.197	0.463	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)CC1=O	34616660	572099364	/nfs/dbraw/zinc/09/93/64/572099364.db2.gz	VEMOWPUMTZGSFV-ZCFIWIBFSA-N	0	0	170.164	0.580	10	30		ACEERN
CCC=C1O[C@@H](O)C=CC1=O	34617742	572099379	/nfs/dbraw/zinc/09/93/79/572099379.db2.gz	RWMIJKFTJUNIFQ-YEMZYZDBSA-N	0	0	154.165	0.405	10	30		ACEERN
CN(O)C(=O)[C@H](O)c1ccccc1	238295504	572099447	/nfs/dbraw/zinc/09/94/47/572099447.db2.gz	KRXGUTFLSUUUDY-MRVPVSSYSA-N	0	0	181.191	0.568	10	30		ACEERN
CCC=C1O[C@H](O)C=CC1=O	34617743	572099630	/nfs/dbraw/zinc/09/96/30/572099630.db2.gz	RWMIJKFTJUNIFQ-TZIBCRCASA-N	0	0	154.165	0.405	10	30		ACEERN
CC1=CCS(=O)(=O)[C@@H]1CC=O	34599299	572099642	/nfs/dbraw/zinc/09/96/42/572099642.db2.gz	HESWGNLONFPWET-SSDOTTSWSA-N	0	0	174.221	0.319	10	30		ACEERN
CC[C@H]1C[C@](C#N)(OCCO)CCO1	234046085	572099645	/nfs/dbraw/zinc/09/96/45/572099645.db2.gz	VFRGUAURNFSVBF-VHSXEESVSA-N	0	0	199.250	0.847	10	30		ACEERN
N#C[C@@H](N)CCCC1OCCO1	34618069	572099813	/nfs/dbraw/zinc/09/98/13/572099813.db2.gz	LKTOYQLPQZIZQW-ZETCQYMHSA-N	0	0	170.212	0.380	10	30		ACEERN
C=C(C)CC#CCO	34615632	572100007	/nfs/dbraw/zinc/10/00/07/572100007.db2.gz	BCIXOLAZTUNRJF-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
O=CCCC12OC3CC(CC(C3)O1)O2	34611748	572100012	/nfs/dbraw/zinc/10/00/12/572100012.db2.gz	WAHVUEOWOLMNQT-UHFFFAOYSA-N	0	0	198.218	0.986	10	30		ACEERN
C[C@](N)(C#N)CF	34598828	572100116	/nfs/dbraw/zinc/10/01/16/572100116.db2.gz	AORAEUVRJPUCDZ-SCSAIBSYSA-N	0	0	102.112	0.197	10	30		ACEERN
CC(C)/C=N/NCCO	17163200	572100122	/nfs/dbraw/zinc/10/01/22/572100122.db2.gz	LTOWCNGPLXKGMA-VMPITWQZSA-N	0	0	130.191	0.210	10	30		ACEERN
CC1=C[C@@H](O)CC1=O	34598839	572100131	/nfs/dbraw/zinc/10/01/31/572100131.db2.gz	QSAULTQZSJKLPS-RXMQYKEDSA-N	0	0	112.128	0.266	10	30		ACEERN
O=C[C@H]1C[C@@H]1[C@H]1CCCC(=O)O1	34599197	572100431	/nfs/dbraw/zinc/10/04/31/572100431.db2.gz	BJLRZRBGFHEVOW-GJMOJQLCSA-N	0	0	168.192	0.917	10	30		ACEERN
C[C@@](N)(C#N)CF	34598829	572100324	/nfs/dbraw/zinc/10/03/24/572100324.db2.gz	AORAEUVRJPUCDZ-BYPYZUCNSA-N	0	0	102.112	0.197	10	30		ACEERN
C=C(C[NH2+][C@H](C)[C@@H](C)CO)C(=O)[O-]	235130777	572100758	/nfs/dbraw/zinc/10/07/58/572100758.db2.gz	UEWFHKIMCKIPRK-JGVFFNPUSA-N	0	0	187.239	0.234	10	30		ACEERN
CCC1=C(OC)C(=O)[C@@H](O)C1	34604216	572100795	/nfs/dbraw/zinc/10/07/95/572100795.db2.gz	PTNAINLZDOPYAB-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@@]12CC[C@H](O)[C@@](C)(O1)[C@H]1O[C@H]12	34618053	572100853	/nfs/dbraw/zinc/10/08/53/572100853.db2.gz	UFHXSZUOMNQXPM-QKAWAISNSA-N	0	0	170.208	0.456	10	30		ACEERN
CC1(C)C(=O)C=C[C@H]1O	34598884	572100972	/nfs/dbraw/zinc/10/09/72/572100972.db2.gz	KXXNPFCWUOVVNF-RXMQYKEDSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@@]1(C=O)CCC(=O)C1	34598883	572101114	/nfs/dbraw/zinc/10/11/14/572101114.db2.gz	IOFQZMOQISWOBW-SSDOTTSWSA-N	0	0	126.155	0.945	10	30		ACEERN
CN(O)C(=O)[C@@H](O)c1ccccc1	238295377	572101152	/nfs/dbraw/zinc/10/11/52/572101152.db2.gz	KRXGUTFLSUUUDY-QMMMGPOBSA-N	0	0	181.191	0.568	10	30		ACEERN
O=C1C(CO)=C[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12	34599328	572101168	/nfs/dbraw/zinc/10/11/68/572101168.db2.gz	RFOGNILKHXAVHA-GOZTYBTRSA-N	0	0	176.215	0.926	10	30		ACEERN
CC1=CCS(=O)(=O)[C@H]1CC=O	34599300	572101376	/nfs/dbraw/zinc/10/13/76/572101376.db2.gz	HESWGNLONFPWET-ZETCQYMHSA-N	0	0	174.221	0.319	10	30		ACEERN
O[C@H]1CCC[C@H]1S	17148175	572101404	/nfs/dbraw/zinc/10/14/04/572101404.db2.gz	BSQRYKFTXPXVIK-CRCLSJGQSA-N	0	0	118.201	0.830	10	30		ACEERN
OC[C@H]1O[C@H]1C#CBr	34622066	572103945	/nfs/dbraw/zinc/10/39/45/572103945.db2.gz	LLXIAOKGFRMHSS-CRCLSJGQSA-N	0	0	176.997	0.102	10	30		ACEERN
C#C[C@H](CC)NCc1ncn(C)n1	234046869	572102108	/nfs/dbraw/zinc/10/21/08/572102108.db2.gz	VPCFPAMSNLNGFB-MRVPVSSYSA-N	0	0	178.239	0.317	10	30		ACEERN
C=CCCCOS(C)(=O)=O	34621863	572102599	/nfs/dbraw/zinc/10/25/99/572102599.db2.gz	OFTHSKYOGOJVQF-UHFFFAOYSA-N	0	0	164.226	0.929	10	30		ACEERN
NC(=O)[C@]12O[C@H]1CCc1ccccc12	34618741	572103186	/nfs/dbraw/zinc/10/31/86/572103186.db2.gz	LKHYBDMKMWHXBL-GXSJLCMTSA-N	0	0	189.214	0.712	10	30		ACEERN
NC(=O)[C@@]12O[C@@H]1CCc1ccccc12	34618743	572103648	/nfs/dbraw/zinc/10/36/48/572103648.db2.gz	LKHYBDMKMWHXBL-KOLCDFICSA-N	0	0	189.214	0.712	10	30		ACEERN
COC(=O)C#CCCCC=O	34621740	572103917	/nfs/dbraw/zinc/10/39/17/572103917.db2.gz	WBLCWISPWNBENW-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
COC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@H]1C=O	34721825	572104111	/nfs/dbraw/zinc/10/41/11/572104111.db2.gz	VHWGANRNJCEEDU-BZNPZCIMSA-N	0	0	180.203	0.797	10	30		ACEERN
CCOC(=O)[C@](C)(F)[N+](=O)[O-]	34732156	572104339	/nfs/dbraw/zinc/10/43/39/572104339.db2.gz	RSLKHIZLGFMDPZ-RXMQYKEDSA-N	0	0	165.120	0.512	10	30		ACEERN
C#C[C@@H](CCC)NC1=NCCO1	68151859	572104678	/nfs/dbraw/zinc/10/46/78/572104678.db2.gz	QSKKNQJCYVKJSU-QMMMGPOBSA-N	0	0	166.224	0.764	10	30		ACEERN
N#C[C@](Cl)(Br)C(N)=O	34725423	572104763	/nfs/dbraw/zinc/10/47/63/572104763.db2.gz	CMGUQBVAFUHNCK-GSVOUGTGSA-N	0	0	197.419	0.325	10	30		ACEERN
C[C@@H]1CC2=C(CO1)C(=O)C=CC2=O	238468692	572104790	/nfs/dbraw/zinc/10/47/90/572104790.db2.gz	LNMCLPWJLBLCJR-ZCFIWIBFSA-N	0	0	178.187	0.800	10	30		ACEERN
CC#CCN[S@](=O)C(C)C	687783334	572105050	/nfs/dbraw/zinc/10/50/50/572105050.db2.gz	TYHMVYOEVNNKST-SNVBAGLBSA-N	0	0	159.254	0.671	10	30		ACEERN
COCOCCCC=O	34723249	572105148	/nfs/dbraw/zinc/10/51/48/572105148.db2.gz	BUDRHKYPVRNWQU-UHFFFAOYSA-N	0	0	132.159	0.586	10	30		ACEERN
CC#CCN[S@@](=O)C(C)C	687783323	572105242	/nfs/dbraw/zinc/10/52/42/572105242.db2.gz	TYHMVYOEVNNKST-JTQLQIEISA-N	0	0	159.254	0.671	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1OCC[C@@H]1C	234048071	572105351	/nfs/dbraw/zinc/10/53/51/572105351.db2.gz	JILFVHWUYGLVJM-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](CCC)NC1=NCCO1	68151856	572105749	/nfs/dbraw/zinc/10/57/49/572105749.db2.gz	QSKKNQJCYVKJSU-MRVPVSSYSA-N	0	0	166.224	0.764	10	30		ACEERN
N#C[C@@](Cl)(Br)C(N)=O	34725421	572106153	/nfs/dbraw/zinc/10/61/53/572106153.db2.gz	CMGUQBVAFUHNCK-VKHMYHEASA-N	0	0	197.419	0.325	10	30		ACEERN
O=C1C=Cc2ccncc2C1=O	34725502	572106279	/nfs/dbraw/zinc/10/62/79/572106279.db2.gz	VSKMLHCMQGPBLG-UHFFFAOYSA-N	0	0	159.144	0.860	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CCC[C@@H]1O)C(=O)[O-]	300938639	572106917	/nfs/dbraw/zinc/10/69/17/572106917.db2.gz	CZVZKEQWNKSASF-CIUDSAMLSA-N	0	0	199.250	0.376	10	30		ACEERN
COc1coc(C#N)cc1=O	34743837	572107173	/nfs/dbraw/zinc/10/71/73/572107173.db2.gz	KZIFGKHYKFAEJU-UHFFFAOYSA-N	0	0	151.121	0.520	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H](C)COC)C(=O)[O-]	300939394	572107253	/nfs/dbraw/zinc/10/72/53/572107253.db2.gz	DEXHWESIHBXAQX-SFYZADRCSA-N	0	0	187.239	0.498	10	30		ACEERN
CO[C@@H]1OC[C@@H]2C(=O)C=C[C@H]12	34770631	572107270	/nfs/dbraw/zinc/10/72/70/572107270.db2.gz	IVTUCGUMZJCMCQ-VMHSAVOQSA-N	0	0	154.165	0.360	10	30		ACEERN
C=C[C@@H]([NH2+][C@](C)(CC)CO)C(=O)[O-]	300939556	572107317	/nfs/dbraw/zinc/10/73/17/572107317.db2.gz	DGQQOIKNFKWZRW-VXNVDRBHSA-N	0	0	187.239	0.376	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CCC[C@@H]1O)C(=O)[O-]	300938657	572107420	/nfs/dbraw/zinc/10/74/20/572107420.db2.gz	CZVZKEQWNKSASF-VGMNWLOBSA-N	0	0	199.250	0.376	10	30		ACEERN
C=C[C@@H]([NH2+]C[C@H](C)COC)C(=O)[O-]	300939391	572107647	/nfs/dbraw/zinc/10/76/47/572107647.db2.gz	DEXHWESIHBXAQX-JGVFFNPUSA-N	0	0	187.239	0.498	10	30		ACEERN
CC[C@H](CC#N)N(C)CC(=O)NC	37270640	572107702	/nfs/dbraw/zinc/10/77/02/572107702.db2.gz	ZYLGMLSEPBHSID-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
C=C[C@@H](CC)[C@H](O)C(=O)OC	196195215	572107777	/nfs/dbraw/zinc/10/77/77/572107777.db2.gz	XQKACHZGSYNXFD-BQBZGAKWSA-N	0	0	158.197	0.733	10	30		ACEERN
CC[C@@H](CC#N)N(C)CC(=O)N(C)C	37270736	572107859	/nfs/dbraw/zinc/10/78/59/572107859.db2.gz	FYCNHKVMOAASOT-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
C=CC(=O)CCO	34768377	572107946	/nfs/dbraw/zinc/10/79/46/572107946.db2.gz	PZNXJCRPOUAPKN-UHFFFAOYSA-N	0	0	100.117	0.124	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCO[C@@H]1C	300938749	572108022	/nfs/dbraw/zinc/10/80/22/572108022.db2.gz	DAMSSDHDIQBWBB-HLTSFMKQSA-N	0	0	199.250	0.735	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H](C)COC)C(=O)[O-]	300939398	572108119	/nfs/dbraw/zinc/10/81/19/572108119.db2.gz	DEXHWESIHBXAQX-YUMQZZPRSA-N	0	0	187.239	0.498	10	30		ACEERN
COC1=CC(C)(C)[C@H]2O[C@H]2C1=O	34783952	572108262	/nfs/dbraw/zinc/10/82/62/572108262.db2.gz	JQXZAMCOBBZVLZ-YUMQZZPRSA-N	0	0	168.192	0.893	10	30		ACEERN
C=C[C@H]([NH2+][C@](C)(CC)CO)C(=O)[O-]	300939552	572108267	/nfs/dbraw/zinc/10/82/67/572108267.db2.gz	DGQQOIKNFKWZRW-IONNQARKSA-N	0	0	187.239	0.376	10	30		ACEERN
CC#CCC[C@H](O)[C@@H](O)CC	234054542	572108296	/nfs/dbraw/zinc/10/82/96/572108296.db2.gz	YTONUQNUYNBGCR-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
C=C[C@@H]([NH2+]CCCCCO)C(=O)[O-]	300940416	572110805	/nfs/dbraw/zinc/11/08/05/572110805.db2.gz	DKVKDTLZMLQMBB-MRVPVSSYSA-N	0	0	187.239	0.378	10	30		ACEERN
C=C[C@H]([NH2+]C[C@@H]1CCC[C@H]1O)C(=O)[O-]	300938667	572108700	/nfs/dbraw/zinc/10/87/00/572108700.db2.gz	CZVZKEQWNKSASF-XHNCKOQMSA-N	0	0	199.250	0.376	10	30		ACEERN
CO[C@H]1OC[C@@H]2C(=O)C=C[C@H]12	34770630	572108718	/nfs/dbraw/zinc/10/87/18/572108718.db2.gz	IVTUCGUMZJCMCQ-HAFWLYHUSA-N	0	0	154.165	0.360	10	30		ACEERN
N=C1C=CC=CC1=O	34762350	572108795	/nfs/dbraw/zinc/10/87/95/572108795.db2.gz	PEARLFKWERPXDA-UHFFFAOYSA-N	0	0	107.112	0.701	10	30	in-vitro	ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCO[C@@H]1C	300938752	572109139	/nfs/dbraw/zinc/10/91/39/572109139.db2.gz	DAMSSDHDIQBWBB-IWSPIJDZSA-N	0	0	199.250	0.735	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H]1CCO[C@H]1C	300938753	572109199	/nfs/dbraw/zinc/10/91/99/572109199.db2.gz	DAMSSDHDIQBWBB-YIZRAAEISA-N	0	0	199.250	0.735	10	30		ACEERN
N#CCc1cc(Cl)nc(N)n1	34769901	572109305	/nfs/dbraw/zinc/10/93/05/572109305.db2.gz	BERUBXSMCQHWJR-UHFFFAOYSA-N	0	0	168.587	0.778	10	30		ACEERN
C[C@H](C#N)CNCc1cccnn1	235143762	572111162	/nfs/dbraw/zinc/11/11/62/572111162.db2.gz	SNDPLZWDKQDMLE-MRVPVSSYSA-N	0	0	176.223	0.726	10	30		ACEERN
CCC(O)=C(C)C=O	34781163	572109323	/nfs/dbraw/zinc/10/93/23/572109323.db2.gz	HFHZCESKBNQESK-YFKPBYRVSA-N	0	0	114.144	0.801	10	30		ACEERN
C=CCC(=O)[C@@H](O)CC	234054455	572109331	/nfs/dbraw/zinc/10/93/31/572109331.db2.gz	OZWRUFUURXJBJR-LURJTMIESA-N	0	0	128.171	0.903	10	30		ACEERN
CC1=NN(CC#N)CC1	34925272	572111163	/nfs/dbraw/zinc/11/11/63/572111163.db2.gz	VAIWIBGQPVRPGZ-UHFFFAOYSA-N	0	0	123.159	0.592	10	30		ACEERN
CC[C@@H](C#N)OCCCO	234054470	572109383	/nfs/dbraw/zinc/10/93/83/572109383.db2.gz	NZHWKHLJKWGXTF-ZETCQYMHSA-N	0	0	143.186	0.688	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H]1CCO[C@H]1C	300938745	572109504	/nfs/dbraw/zinc/10/95/04/572109504.db2.gz	DAMSSDHDIQBWBB-DJLDLDEBSA-N	0	0	199.250	0.735	10	30		ACEERN
C#CCC[C@H](O)[C@@H](O)CC	234054521	572109532	/nfs/dbraw/zinc/10/95/32/572109532.db2.gz	FFFOSXXKTTWZNV-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
CC[C@@H](CC#N)N(C)CC(=O)NC	37270637	572109781	/nfs/dbraw/zinc/10/97/81/572109781.db2.gz	ZYLGMLSEPBHSID-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
C#CCCC(=O)[C@@H](O)CC	234054477	572109840	/nfs/dbraw/zinc/10/98/40/572109840.db2.gz	XAUWNFWGGGTZSM-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
C=C[C@H]([NH2+]C[C@H]1CCC[C@H]1O)C(=O)[O-]	300938648	572109864	/nfs/dbraw/zinc/10/98/64/572109864.db2.gz	CZVZKEQWNKSASF-HRDYMLBCSA-N	0	0	199.250	0.376	10	30		ACEERN
C#C[C@@H](NC=CC(=O)OC)C(C)C	300942051	572110195	/nfs/dbraw/zinc/11/01/95/572110195.db2.gz	OVHMFASCGNUVTB-XCODYQFDSA-N	0	0	181.235	0.921	10	30		ACEERN
C#C[C@H](NC(=O)C(=O)OCC)C(C)C	300942003	572111167	/nfs/dbraw/zinc/11/11/67/572111167.db2.gz	OUJVHBOFBRLKTI-QMMMGPOBSA-N	0	0	197.234	0.324	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCO[C@@H]1C)C(=O)[O-]	235627840	572110324	/nfs/dbraw/zinc/11/03/24/572110324.db2.gz	FWUZPBXXRMOISS-BDAKNGLRSA-N	0	0	199.250	0.642	10	30		ACEERN
C#C[C@@H](NC(=O)C(=O)OCC)C(C)C	300942000	572110438	/nfs/dbraw/zinc/11/04/38/572110438.db2.gz	OUJVHBOFBRLKTI-MRVPVSSYSA-N	0	0	197.234	0.324	10	30		ACEERN
COCCC[S@@](=O)C[C@H](C)C#N	82787989	572110473	/nfs/dbraw/zinc/11/04/73/572110473.db2.gz	WVBSHPUISLXVSN-PELKAZGASA-N	0	0	189.280	0.931	10	30		ACEERN
CC(C)(CF)NC(=O)CC#N	17674873	572110543	/nfs/dbraw/zinc/11/05/43/572110543.db2.gz	WDFJMAHDLSVNRS-UHFFFAOYSA-N	0	0	158.176	0.764	10	30		ACEERN
COCCS(=O)(=O)C[C@H](C)C#N	82787501	572110585	/nfs/dbraw/zinc/11/05/85/572110585.db2.gz	RBNXBZJZHWUSCA-SSDOTTSWSA-N	0	0	191.252	0.207	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCOC[C@@H]1C)C(=O)[O-]	300939779	572110601	/nfs/dbraw/zinc/11/06/01/572110601.db2.gz	DNXCUOAFRXWIIB-DTWKUNHWSA-N	0	0	199.250	0.642	10	30		ACEERN
COCC[S@](=O)C[C@@H](C)C#N	82789086	572110629	/nfs/dbraw/zinc/11/06/29/572110629.db2.gz	BPILPWOONHACBV-WRWORJQWSA-N	0	0	175.253	0.541	10	30		ACEERN
COCCC[S@](=O)CCC#N	82787956	572110645	/nfs/dbraw/zinc/11/06/45/572110645.db2.gz	IKAMRQQPXCUDBE-NSHDSACASA-N	0	0	175.253	0.685	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](C)CC1CC(O)C1	300940546	572110712	/nfs/dbraw/zinc/11/07/12/572110712.db2.gz	DNDPNJLZDPOGGB-AMDVSUOASA-N	0	0	199.250	0.328	10	30		ACEERN
CC1(C)OC[C@H]([C@H]2O[C@@H]2C=O)O1	34827773	572110734	/nfs/dbraw/zinc/11/07/34/572110734.db2.gz	AVYPWQXXNNUMGG-QYNIQEEDSA-N	0	0	172.180	0.104	10	30		ACEERN
COC(=O)CCCN(CC#N)CC#N	37286319	572110770	/nfs/dbraw/zinc/11/07/70/572110770.db2.gz	VFVHRCLHIUVLDW-UHFFFAOYSA-N	0	0	195.222	0.289	10	30		ACEERN
COCCCN(C)C(=O)[C@@H](C)S	234587880	572110812	/nfs/dbraw/zinc/11/08/12/572110812.db2.gz	OJXSBXNWMWUZTO-SSDOTTSWSA-N	0	0	191.296	0.800	10	30		ACEERN
COCCC[S@@](=O)[C@@H](C)C#N	82787981	572110839	/nfs/dbraw/zinc/11/08/39/572110839.db2.gz	UFPROXLTXWAJLV-CPCISQLKSA-N	0	0	175.253	0.684	10	30		ACEERN
CC[C@H](C#N)[S@@](=O)CCOC	82789097	572110860	/nfs/dbraw/zinc/11/08/60/572110860.db2.gz	GTDCUVIPIKVAED-RDDDGLTNSA-N	0	0	175.253	0.684	10	30		ACEERN
C#C[C@H]([NH2+]CCC(=O)[O-])C(C)C	300942021	572110936	/nfs/dbraw/zinc/11/09/36/572110936.db2.gz	OUSNNKOXFFFBSS-QMMMGPOBSA-N	0	0	169.224	0.709	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCOC[C@H]1C)C(=O)[O-]	300939788	572110996	/nfs/dbraw/zinc/11/09/96/572110996.db2.gz	DNXCUOAFRXWIIB-RKDXNWHRSA-N	0	0	199.250	0.642	10	30		ACEERN
COCCS(=O)(=O)[C@H](C)CC#N	82787505	572111307	/nfs/dbraw/zinc/11/13/07/572111307.db2.gz	WJKDSSYBJGMYGN-SSDOTTSWSA-N	0	0	191.252	0.350	10	30		ACEERN
COCCC[S@@](=O)C[C@@H](C)C#N	82787992	572111469	/nfs/dbraw/zinc/11/14/69/572111469.db2.gz	WVBSHPUISLXVSN-UFBFGSQYSA-N	0	0	189.280	0.931	10	30		ACEERN
C#C[C@@H]([NH2+]CCC(=O)[O-])C(C)C	300942019	572111477	/nfs/dbraw/zinc/11/14/77/572111477.db2.gz	OUSNNKOXFFFBSS-MRVPVSSYSA-N	0	0	169.224	0.709	10	30		ACEERN
COCCC[S@](=O)C[C@@H](C)C#N	82787988	572111496	/nfs/dbraw/zinc/11/14/96/572111496.db2.gz	WVBSHPUISLXVSN-QPUJVOFHSA-N	0	0	189.280	0.931	10	30		ACEERN
COCCC[S@](=O)C[C@H](C)C#N	82787986	572111844	/nfs/dbraw/zinc/11/18/44/572111844.db2.gz	WVBSHPUISLXVSN-PRHODGIISA-N	0	0	189.280	0.931	10	30		ACEERN
COCC[S@](=O)[C@@H](C)CC#N	82789090	572111896	/nfs/dbraw/zinc/11/18/96/572111896.db2.gz	BFCICELTHZFXLL-WRWORJQWSA-N	0	0	175.253	0.684	10	30		ACEERN
CC1=CC(=O)C[C@H](CO)C1	34892645	572111944	/nfs/dbraw/zinc/11/19/44/572111944.db2.gz	OFLKURBJBYLYKC-SSDOTTSWSA-N	0	0	140.182	0.904	10	30		ACEERN
COCC[S@@](=O)C[C@@H](C)C#N	82789088	572112031	/nfs/dbraw/zinc/11/20/31/572112031.db2.gz	BPILPWOONHACBV-CPCISQLKSA-N	0	0	175.253	0.541	10	30		ACEERN
COCCC[S@](=O)[C@H](C)C#N	82787979	572112142	/nfs/dbraw/zinc/11/21/42/572112142.db2.gz	UFPROXLTXWAJLV-RDDDGLTNSA-N	0	0	175.253	0.684	10	30		ACEERN
COCC[S@@](=O)C[C@H](C)C#N	82789087	572112179	/nfs/dbraw/zinc/11/21/79/572112179.db2.gz	BPILPWOONHACBV-HQJQHLMTSA-N	0	0	175.253	0.541	10	30		ACEERN
C=C[C@H]([NH2+]CCCCCO)C(=O)[O-]	300940418	572112648	/nfs/dbraw/zinc/11/26/48/572112648.db2.gz	DKVKDTLZMLQMBB-QMMMGPOBSA-N	0	0	187.239	0.378	10	30		ACEERN
CC[C@@H](C#N)[S@](=O)CCOC	82789099	572112205	/nfs/dbraw/zinc/11/22/05/572112205.db2.gz	GTDCUVIPIKVAED-CPCISQLKSA-N	0	0	175.253	0.684	10	30		ACEERN
COCC[S@](=O)[C@H](C)CC#N	82789092	572112225	/nfs/dbraw/zinc/11/22/25/572112225.db2.gz	BFCICELTHZFXLL-RDDDGLTNSA-N	0	0	175.253	0.684	10	30		ACEERN
COCCC[S@@](=O)[C@H](C)C#N	82787983	572112286	/nfs/dbraw/zinc/11/22/86/572112286.db2.gz	UFPROXLTXWAJLV-HQJQHLMTSA-N	0	0	175.253	0.684	10	30		ACEERN
CC[C@H](C#N)[S@](=O)CCOC	82789100	572112333	/nfs/dbraw/zinc/11/23/33/572112333.db2.gz	GTDCUVIPIKVAED-HQJQHLMTSA-N	0	0	175.253	0.684	10	30		ACEERN
C#CCN[C@H](C)C(=O)OC(C)(C)C	82777038	572112348	/nfs/dbraw/zinc/11/23/48/572112348.db2.gz	RZDMICVPNKCHSX-MRVPVSSYSA-N	0	0	183.251	0.939	10	30		ACEERN
CC[C@@H](C#N)[S@@](=O)CCOC	82789096	572112368	/nfs/dbraw/zinc/11/23/68/572112368.db2.gz	GTDCUVIPIKVAED-WRWORJQWSA-N	0	0	175.253	0.684	10	30		ACEERN
Cc1n[nH]c(C)c1CC=O	34925009	572112411	/nfs/dbraw/zinc/11/24/11/572112411.db2.gz	GDXZFFONTLTGHO-UHFFFAOYSA-N	0	0	138.170	0.768	10	30		ACEERN
C=C(C[NH2+][C@H]1CCOC[C@@H]1C)C(=O)[O-]	300939783	572112618	/nfs/dbraw/zinc/11/26/18/572112618.db2.gz	DNXCUOAFRXWIIB-IUCAKERBSA-N	0	0	199.250	0.642	10	30		ACEERN
CC(C)=NNCC(C)(C)CO	17642658	572112889	/nfs/dbraw/zinc/11/28/89/572112889.db2.gz	CMNALQMIROETRX-UHFFFAOYSA-N	0	0	158.245	0.990	10	30		ACEERN
C=C[C@@H]([NH2+][C@H](C)CCCO)C(=O)[O-]	300942836	572113029	/nfs/dbraw/zinc/11/30/29/572113029.db2.gz	DTKZERQVULJFTJ-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
COC[C@@H](O)CC(C)(C)C#N	17669494	572113103	/nfs/dbraw/zinc/11/31/03/572113103.db2.gz	AHIREJUYVSZYRQ-ZETCQYMHSA-N	0	0	157.213	0.934	10	30		ACEERN
CC[C@@](C)(O)C[N@H+](C)CC=O	17667925	572113163	/nfs/dbraw/zinc/11/31/63/572113163.db2.gz	YHZPGNUGKZMTNE-MRVPVSSYSA-N	0	0	159.229	0.278	10	30		ACEERN
COCCO[C@H](C)C[C@](C)(N)C#N	82795905	572113212	/nfs/dbraw/zinc/11/32/12/572113212.db2.gz	HLRMVIKADKNCEA-BDAKNGLRSA-N	0	0	186.255	0.669	10	30		ACEERN
CN[C@@](C)(C#N)C[C@@H](C)n1cncn1	82795180	572113229	/nfs/dbraw/zinc/11/32/29/572113229.db2.gz	TWWHXOGXFAFTBP-RKDXNWHRSA-N	0	0	193.254	0.731	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCC[C@H]1OC)C(=O)[O-]	300944227	572113233	/nfs/dbraw/zinc/11/32/33/572113233.db2.gz	DXKFKCKMMBCUSH-XHNCKOQMSA-N	0	0	199.250	0.783	10	30		ACEERN
CN[C@](C)(C#N)C[C@@H](C)n1cncn1	82795177	572113256	/nfs/dbraw/zinc/11/32/56/572113256.db2.gz	TWWHXOGXFAFTBP-BDAKNGLRSA-N	0	0	193.254	0.731	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CCC[C@@H]1CO	300944686	572113570	/nfs/dbraw/zinc/11/35/70/572113570.db2.gz	FAPDNBBMABWPJX-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
CCOC(=O)NC(C)(C)C=O	17675455	572113572	/nfs/dbraw/zinc/11/35/72/572113572.db2.gz	NOCSNGVJNRXJDA-UHFFFAOYSA-N	0	0	159.185	0.710	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1CCC[C@@H]1OC)C(=O)[O-]	300944220	572113694	/nfs/dbraw/zinc/11/36/94/572113694.db2.gz	DXKFKCKMMBCUSH-CIUDSAMLSA-N	0	0	199.250	0.783	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](CCO)C1CC1	300944240	572113789	/nfs/dbraw/zinc/11/37/89/572113789.db2.gz	DXMQMVHUICVZQV-MRVPVSSYSA-N	0	0	185.223	0.082	10	30		ACEERN
C[C@H](C[C@](C)(N)C#N)SCCO	82796967	572113866	/nfs/dbraw/zinc/11/38/66/572113866.db2.gz	LMZFOUGSDDWRLJ-SFYZADRCSA-N	0	0	188.296	0.731	10	30		ACEERN
CC(=O)C[C@@H](C)N(CC#N)CC#N	82792166	572113998	/nfs/dbraw/zinc/11/39/98/572113998.db2.gz	GWVMUZNOEQJHQQ-MRVPVSSYSA-N	0	0	179.223	0.703	10	30		ACEERN
C=C[C@H]([NH2+][C@H](C)CCCO)C(=O)[O-]	300942869	572114242	/nfs/dbraw/zinc/11/42/42/572114242.db2.gz	DTKZERQVULJFTJ-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
C[C@@H](C[C@@](C)(N)C#N)SCCO	82796968	572114243	/nfs/dbraw/zinc/11/42/43/572114243.db2.gz	LMZFOUGSDDWRLJ-JGVFFNPUSA-N	0	0	188.296	0.731	10	30		ACEERN
COCCO[C@H](C)C[C@@](C)(N)C#N	82795910	572114280	/nfs/dbraw/zinc/11/42/80/572114280.db2.gz	HLRMVIKADKNCEA-RKDXNWHRSA-N	0	0	186.255	0.669	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CCC[C@H]1CO	300944689	572114325	/nfs/dbraw/zinc/11/43/25/572114325.db2.gz	FAPDNBBMABWPJX-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
CN1CCN(NCCCCC#N)CC1	215027236	572114378	/nfs/dbraw/zinc/11/43/78/572114378.db2.gz	IZZOKNYPUALYGQ-UHFFFAOYSA-N	0	0	196.298	0.432	10	30		ACEERN
O=C1OCCN1CCC[C@H]1CO1	113603178	572114511	/nfs/dbraw/zinc/11/45/11/572114511.db2.gz	CGRYUODEJRHGQM-ZETCQYMHSA-N	0	0	171.196	0.618	10	30		ACEERN
C#CCCC[NH2+][C@H](C=C)C(=O)[O-]	300941709	572114523	/nfs/dbraw/zinc/11/45/23/572114523.db2.gz	DPPPMOOMCCWRIM-MRVPVSSYSA-N	0	0	167.208	0.629	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CCC[C@H]1CO	300944693	572114534	/nfs/dbraw/zinc/11/45/34/572114534.db2.gz	FAPDNBBMABWPJX-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CCCN[C@@H](C=C)C(=O)OC	300942953	572114578	/nfs/dbraw/zinc/11/45/78/572114578.db2.gz	DTPZCVSPMUOSGC-QMMMGPOBSA-N	0	0	167.208	0.327	10	30		ACEERN
O=C1OCCN1CCC[C@@H]1CO1	113603176	572114645	/nfs/dbraw/zinc/11/46/45/572114645.db2.gz	CGRYUODEJRHGQM-SSDOTTSWSA-N	0	0	171.196	0.618	10	30		ACEERN
C=C[C@H]([NH2+][C@@H](C)CCCO)C(=O)[O-]	300942879	572114846	/nfs/dbraw/zinc/11/48/46/572114846.db2.gz	DTKZERQVULJFTJ-YUMQZZPRSA-N	0	0	187.239	0.376	10	30		ACEERN
C[C@@H](C[C@](C)(N)C#N)SCCO	82796966	572114887	/nfs/dbraw/zinc/11/48/87/572114887.db2.gz	LMZFOUGSDDWRLJ-YUMQZZPRSA-N	0	0	188.296	0.731	10	30		ACEERN
CN[C@@](C)(C#N)C[C@H](C)n1cncn1	82795179	572114924	/nfs/dbraw/zinc/11/49/24/572114924.db2.gz	TWWHXOGXFAFTBP-DTWKUNHWSA-N	0	0	193.254	0.731	10	30		ACEERN
C[C@H](C[C@@](C)(N)C#N)SCCO	82796969	572114928	/nfs/dbraw/zinc/11/49/28/572114928.db2.gz	LMZFOUGSDDWRLJ-HTQZYQBOSA-N	0	0	188.296	0.731	10	30		ACEERN
CC(=O)C[C@H](C)N(CC#N)CC#N	82792165	572114939	/nfs/dbraw/zinc/11/49/39/572114939.db2.gz	GWVMUZNOEQJHQQ-QMMMGPOBSA-N	0	0	179.223	0.703	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CCC[C@@H]1CO	300944698	572115038	/nfs/dbraw/zinc/11/50/38/572115038.db2.gz	FAPDNBBMABWPJX-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CCCN[C@H](C=C)C(=O)OC	300942945	572115092	/nfs/dbraw/zinc/11/50/92/572115092.db2.gz	DTPZCVSPMUOSGC-MRVPVSSYSA-N	0	0	167.208	0.327	10	30		ACEERN
COCCO[C@@H](C)C[C@](C)(N)C#N	82795904	572115280	/nfs/dbraw/zinc/11/52/80/572115280.db2.gz	HLRMVIKADKNCEA-IUCAKERBSA-N	0	0	186.255	0.669	10	30		ACEERN
C=CC[C@@H]1O[C@H]1C=O	34947714	572115311	/nfs/dbraw/zinc/11/53/11/572115311.db2.gz	DDUXFBHFPRHWBA-WDSKDSINSA-N	0	0	112.128	0.529	10	30		ACEERN
COCCO[C@@H](C)C[C@@](C)(N)C#N	82795908	572115324	/nfs/dbraw/zinc/11/53/24/572115324.db2.gz	HLRMVIKADKNCEA-DTWKUNHWSA-N	0	0	186.255	0.669	10	30		ACEERN
CN[C@](C)(C#N)C[C@H](C)n1cncn1	82795175	572115368	/nfs/dbraw/zinc/11/53/68/572115368.db2.gz	TWWHXOGXFAFTBP-IUCAKERBSA-N	0	0	193.254	0.731	10	30		ACEERN
C=CCO[C@@H](C)CN[S@@](=O)CC	687785495	572115820	/nfs/dbraw/zinc/11/58/20/572115820.db2.gz	KUFINIFHCLNYOO-UFBFGSQYSA-N	0	0	191.296	0.851	10	30		ACEERN
C=C[C@H](C)N[C@@H](C=C)C(=O)OC	300945607	572115855	/nfs/dbraw/zinc/11/58/55/572115855.db2.gz	FDNIXQLDCSUVDT-YUMQZZPRSA-N	0	0	169.224	0.878	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+](C)CC(C)(C)O	300947147	572116043	/nfs/dbraw/zinc/11/60/43/572116043.db2.gz	FNKFWSRFOWXTCR-ZETCQYMHSA-N	0	0	187.239	0.328	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](C)[C@@H]1CO	300945834	572116426	/nfs/dbraw/zinc/11/64/26/572116426.db2.gz	FFQFMRFDSINYEE-YIZRAAEISA-N	0	0	199.250	0.328	10	30		ACEERN
C=CCO[C@H](C)CN[S@@](=O)CC	687785488	572116453	/nfs/dbraw/zinc/11/64/53/572116453.db2.gz	KUFINIFHCLNYOO-PELKAZGASA-N	0	0	191.296	0.851	10	30		ACEERN
CC(C)(C#N)CCNN1CCOCC1	215031009	572116643	/nfs/dbraw/zinc/11/66/43/572116643.db2.gz	PHGCXTMZAHRHEM-UHFFFAOYSA-N	0	0	197.282	0.763	10	30		ACEERN
CC(C)(C#N)N1CCC[C@@H](CO)C1	261037802	572116668	/nfs/dbraw/zinc/11/66/68/572116668.db2.gz	CCDRONUBIKGWGS-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
C=CCN(C)c1ncncc1CO	300946666	572116824	/nfs/dbraw/zinc/11/68/24/572116824.db2.gz	SXHZQCKNHMUHEA-UHFFFAOYSA-N	0	0	179.223	0.591	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](C)CC(C)(C)O	300947144	572116876	/nfs/dbraw/zinc/11/68/76/572116876.db2.gz	FNKFWSRFOWXTCR-SSDOTTSWSA-N	0	0	187.239	0.328	10	30		ACEERN
C=CCO[C@H](C)CN[S@](=O)CC	687785491	572116884	/nfs/dbraw/zinc/11/68/84/572116884.db2.gz	KUFINIFHCLNYOO-PRHODGIISA-N	0	0	191.296	0.851	10	30		ACEERN
C=C1[C@H](O)CO[C@@]1(O)C(F)(F)F	35068674	572117109	/nfs/dbraw/zinc/11/71/09/572117109.db2.gz	SQFXITQLBMBNNN-RFZPGFLSSA-N	0	0	184.113	0.185	10	30		ACEERN
C=CCCNN1CCN(C)CC1	215040761	572117488	/nfs/dbraw/zinc/11/74/88/572117488.db2.gz	LTCFZPAKLOLJPI-UHFFFAOYSA-N	0	0	169.272	0.315	10	30		ACEERN
COC(C)(C)C=NNC(N)=S	319096093	572117509	/nfs/dbraw/zinc/11/75/09/572117509.db2.gz	OCDMKLXSPFOQEO-UHFFFAOYSA-N	0	0	175.257	0.230	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@H](C)COC	300947094	572117622	/nfs/dbraw/zinc/11/76/22/572117622.db2.gz	FLPXVSKJNKMARK-SFYZADRCSA-N	0	0	187.239	0.592	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@@H](C)COC	300947090	572117904	/nfs/dbraw/zinc/11/79/04/572117904.db2.gz	FLPXVSKJNKMARK-JGVFFNPUSA-N	0	0	187.239	0.592	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)[C@H](C)COC	300947087	572117972	/nfs/dbraw/zinc/11/79/72/572117972.db2.gz	FLPXVSKJNKMARK-HTQZYQBOSA-N	0	0	187.239	0.592	10	30		ACEERN
C=C[C@H](C)N[C@H](C=C)C(=O)OC	300945592	572118007	/nfs/dbraw/zinc/11/80/07/572118007.db2.gz	FDNIXQLDCSUVDT-JGVFFNPUSA-N	0	0	169.224	0.878	10	30		ACEERN
C=CCO[C@@H](C)CN[S@](=O)CC	687785493	572118087	/nfs/dbraw/zinc/11/80/87/572118087.db2.gz	KUFINIFHCLNYOO-QPUJVOFHSA-N	0	0	191.296	0.851	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(CCO)C1CC1	300947113	572118145	/nfs/dbraw/zinc/11/81/45/572118145.db2.gz	FMCVFLLEFKUOJY-VIFPVBQESA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCNC(=S)NN=C(C#N)C#N	35029701	572118189	/nfs/dbraw/zinc/11/81/89/572118189.db2.gz	UWKFESLPEORZFH-UHFFFAOYSA-N	0	0	193.235	0.040	10	30		ACEERN
C=CCCCNN1CCOCC1	215079501	572118300	/nfs/dbraw/zinc/11/83/00/572118300.db2.gz	SDHRMAKRMRKBMC-UHFFFAOYSA-N	0	0	170.256	0.789	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCO[C@H](C)C1	69547138	572120729	/nfs/dbraw/zinc/12/07/29/572120729.db2.gz	HVLPAXLXIGTXKI-SCZZXKLOSA-N	0	0	199.250	0.784	10	30		ACEERN
O=CCn1nccc1C1CC1	18002087	572120734	/nfs/dbraw/zinc/12/07/34/572120734.db2.gz	BAJJZFUIMIZDSA-UHFFFAOYSA-N	0	0	150.181	0.959	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)[C@@H](C)COC	300947097	572118581	/nfs/dbraw/zinc/11/85/81/572118581.db2.gz	FLPXVSKJNKMARK-YUMQZZPRSA-N	0	0	187.239	0.592	10	30		ACEERN
O=C1C[C@H]2C(=O)C=C[C@@H]2O1	196188176	572120735	/nfs/dbraw/zinc/12/07/35/572120735.db2.gz	YSSMTFYSXUEIHJ-NJGYIYPDSA-N	0	0	138.122	0.057	10	30		ACEERN
C#CC[NH2+][C@H](CC(C)(C)OC)C(=O)[O-]	234595953	572120744	/nfs/dbraw/zinc/12/07/44/572120744.db2.gz	FVFJVFFOLKDBMU-MRVPVSSYSA-N	0	0	199.250	0.478	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](C)[C@H]1CO	300945818	572118734	/nfs/dbraw/zinc/11/87/34/572118734.db2.gz	FFQFMRFDSINYEE-DJLDLDEBSA-N	0	0	199.250	0.328	10	30		ACEERN
C=C[C@H](N[C@H](C)C=C)C(=O)OC	300945601	572118819	/nfs/dbraw/zinc/11/88/19/572118819.db2.gz	FDNIXQLDCSUVDT-SFYZADRCSA-N	0	0	169.224	0.878	10	30		ACEERN
C#CCSC[C@H](N)C(=O)OCC	69584475	572120751	/nfs/dbraw/zinc/12/07/51/572120751.db2.gz	HJNVDWNWKFXZMQ-ZETCQYMHSA-N	0	0	187.264	0.243	10	30		ACEERN
CC(C)(C#N)N1CCC[C@H](CO)C1	261037803	572119018	/nfs/dbraw/zinc/11/90/18/572119018.db2.gz	CCDRONUBIKGWGS-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](C)COC	393340300	572119269	/nfs/dbraw/zinc/11/92/69/572119269.db2.gz	YFVWTQAVZHEUKV-SFYZADRCSA-N	0	0	171.240	0.960	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](C)[C@H]1CO	300945830	572119358	/nfs/dbraw/zinc/11/93/58/572119358.db2.gz	FFQFMRFDSINYEE-IWSPIJDZSA-N	0	0	199.250	0.328	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](C)COC	393340301	572119500	/nfs/dbraw/zinc/11/95/00/572119500.db2.gz	YFVWTQAVZHEUKV-YUMQZZPRSA-N	0	0	171.240	0.960	10	30		ACEERN
O=C1C[C@H]2C(=O)C=C[C@H]2O1	196188162	572120805	/nfs/dbraw/zinc/12/08/05/572120805.db2.gz	YSSMTFYSXUEIHJ-UJURSFKZSA-N	0	0	138.122	0.057	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](C)COC	393340298	572119569	/nfs/dbraw/zinc/11/95/69/572119569.db2.gz	YFVWTQAVZHEUKV-HTQZYQBOSA-N	0	0	171.240	0.960	10	30		ACEERN
COC(C)(C)CNC(=O)[C@H](C)S	234587015	572119585	/nfs/dbraw/zinc/11/95/85/572119585.db2.gz	JKSZAOYNUFOAQM-LURJTMIESA-N	0	0	191.296	0.846	10	30		ACEERN
O=C1c2ccccc2C[C@H](O)N1O	238676114	572119592	/nfs/dbraw/zinc/11/95/92/572119592.db2.gz	GSHKORATHNWJGV-QMMMGPOBSA-N	0	0	179.175	0.393	10	30		ACEERN
C[C@@H](C=O)N(C)CCOC1CC1	711776717	572119929	/nfs/dbraw/zinc/11/99/29/572119929.db2.gz	MQRPGUCPTJDJCT-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
CO[C@H]1C=CC(=O)[C@H](OC)O1	196193015	572120021	/nfs/dbraw/zinc/12/00/21/572120021.db2.gz	UOFXJUUZRJLDLO-RNFRBKRXSA-N	0	0	158.153	0.087	10	30		ACEERN
CNC(=O)CS[C@H](C#N)COC	393340305	572120031	/nfs/dbraw/zinc/12/00/31/572120031.db2.gz	YFYHKULYXXBBLR-ZCFIWIBFSA-N	0	0	188.252	0.004	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])CCO[C@H](C)C1	69547142	572120038	/nfs/dbraw/zinc/12/00/38/572120038.db2.gz	HVLPAXLXIGTXKI-PSASIEDQSA-N	0	0	199.250	0.784	10	30		ACEERN
O=C1C[C@@H]2C(=O)C=C[C@H]2O1	196188170	572120082	/nfs/dbraw/zinc/12/00/82/572120082.db2.gz	YSSMTFYSXUEIHJ-INEUFUBQSA-N	0	0	138.122	0.057	10	30		ACEERN
CO[C@H]1O[C@@H](OC)C=CC1=O	196193033	572120321	/nfs/dbraw/zinc/12/03/21/572120321.db2.gz	UOFXJUUZRJLDLO-RQJHMYQMSA-N	0	0	158.153	0.087	10	30		ACEERN
COCCCOC(=O)[C@H](C)S	234599078	572120549	/nfs/dbraw/zinc/12/05/49/572120549.db2.gz	KPNPZNQIZUWFHG-LURJTMIESA-N	0	0	178.253	0.884	10	30		ACEERN
C#CCO[C@H](C)CC=O	196190127	572120634	/nfs/dbraw/zinc/12/06/34/572120634.db2.gz	SMFQMYKSKHQLMQ-SSDOTTSWSA-N	0	0	126.155	0.614	10	30		ACEERN
N#CCC1(CNN2CCOCC2)CC1	215080426	572120861	/nfs/dbraw/zinc/12/08/61/572120861.db2.gz	APSNWEACXZAWJW-UHFFFAOYSA-N	0	0	195.266	0.517	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])CCO[C@@H](C)C1	69547145	572120932	/nfs/dbraw/zinc/12/09/32/572120932.db2.gz	HVLPAXLXIGTXKI-WCBMZHEXSA-N	0	0	199.250	0.784	10	30		ACEERN
CCCC#CC(CO)CO	196195807	572120968	/nfs/dbraw/zinc/12/09/68/572120968.db2.gz	MCOIQYGLZRMUDZ-UHFFFAOYSA-N	0	0	142.198	0.391	10	30		ACEERN
CC(C)(O)C#CC[C@H](O)C(C)(C)O	196189266	572120992	/nfs/dbraw/zinc/12/09/92/572120992.db2.gz	PYUFXLMXWGHYTE-QMMMGPOBSA-N	0	0	186.251	0.283	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C=O	80855704	572121012	/nfs/dbraw/zinc/12/10/12/572121012.db2.gz	ZTLKLTNZTCGTEW-PHDIDXHHSA-N	0	0	114.144	0.610	10	30		ACEERN
C=C(CC)CNN1CCOCC1	215091269	572121023	/nfs/dbraw/zinc/12/10/23/572121023.db2.gz	BZMAWUXBUFBHCL-UHFFFAOYSA-N	0	0	170.256	0.789	10	30		ACEERN
C#CCSC[C@@H](N)C(=O)OCC	69584470	572121050	/nfs/dbraw/zinc/12/10/50/572121050.db2.gz	HJNVDWNWKFXZMQ-SSDOTTSWSA-N	0	0	187.264	0.243	10	30		ACEERN
C#CCO[C@@H](C)CC=O	196190120	572121109	/nfs/dbraw/zinc/12/11/09/572121109.db2.gz	SMFQMYKSKHQLMQ-ZETCQYMHSA-N	0	0	126.155	0.614	10	30		ACEERN
C#CCC(=O)N[C@@H](C(=O)OC)C(C)C	234541356	572121112	/nfs/dbraw/zinc/12/11/12/572121112.db2.gz	GNBGYPUXDRNGGG-SECBINFHSA-N	0	0	197.234	0.324	10	30		ACEERN
CCOC(=O)[C@@H](N)CSCC#N	69585882	572121264	/nfs/dbraw/zinc/12/12/64/572121264.db2.gz	WOQZLMNJORFJTL-LURJTMIESA-N	0	0	188.252	0.134	10	30		ACEERN
CNC(=O)CS[C@@H](C#N)COC	393340304	572121270	/nfs/dbraw/zinc/12/12/70/572121270.db2.gz	YFYHKULYXXBBLR-LURJTMIESA-N	0	0	188.252	0.004	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](C)COC	393340299	572121296	/nfs/dbraw/zinc/12/12/96/572121296.db2.gz	YFVWTQAVZHEUKV-JGVFFNPUSA-N	0	0	171.240	0.960	10	30		ACEERN
CO[C@@H]1C=CC(=O)[C@H](OC)O1	196193006	572121306	/nfs/dbraw/zinc/12/13/06/572121306.db2.gz	UOFXJUUZRJLDLO-NKWVEPMBSA-N	0	0	158.153	0.087	10	30		ACEERN
C=CCn1nc(CCC)oc1=O	393340048	572121393	/nfs/dbraw/zinc/12/13/93/572121393.db2.gz	XGFGHCBMZVXWLQ-UHFFFAOYSA-N	0	0	168.196	0.975	10	30		ACEERN
C#CCNC(=O)[C@H](C)NO[C@@H](C)C=C	400954994	572123131	/nfs/dbraw/zinc/12/31/31/572123131.db2.gz	WDJQUNYJXBOWOP-IUCAKERBSA-N	0	0	196.250	0.220	10	30		ACEERN
CCOC(=O)[C@H](N)CSCC#N	69585877	572121566	/nfs/dbraw/zinc/12/15/66/572121566.db2.gz	WOQZLMNJORFJTL-ZCFIWIBFSA-N	0	0	188.252	0.134	10	30		ACEERN
CC(C)C#CC(CO)CO	196195801	572121588	/nfs/dbraw/zinc/12/15/88/572121588.db2.gz	PDSFVFRDDAYRTJ-UHFFFAOYSA-N	0	0	142.198	0.247	10	30		ACEERN
CC(C)(O)C#CC[C@@H](O)C(C)(C)O	196189271	572121679	/nfs/dbraw/zinc/12/16/79/572121679.db2.gz	PYUFXLMXWGHYTE-MRVPVSSYSA-N	0	0	186.251	0.283	10	30		ACEERN
O=C1C[C@@H]2C(=O)C=C[C@@H]2O1	196188183	572121692	/nfs/dbraw/zinc/12/16/92/572121692.db2.gz	YSSMTFYSXUEIHJ-XINAWCOVSA-N	0	0	138.122	0.057	10	30		ACEERN
O=C(NO)[C@@H](O)C1CCCCC1	238710957	572121738	/nfs/dbraw/zinc/12/17/38/572121738.db2.gz	GCKWLTPBRKKXGU-ZETCQYMHSA-N	0	0	173.212	0.433	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCO[C@@H](C)C1	69547140	572121758	/nfs/dbraw/zinc/12/17/58/572121758.db2.gz	HVLPAXLXIGTXKI-WPRPVWTQSA-N	0	0	199.250	0.784	10	30		ACEERN
C[C@@H](C1CC1)N(C)C(=O)C/C(N)=N/O	37409409	572121981	/nfs/dbraw/zinc/12/19/81/572121981.db2.gz	MPWLXBSXRKBVIS-LURJTMIESA-N	0	0	199.254	0.380	10	30		ACEERN
O=C1[C@@H]2CCCC[C@@H]2[C@@H](O)N1O	238723083	572122070	/nfs/dbraw/zinc/12/20/70/572122070.db2.gz	ODAOGGQITXECRW-RRKCRQDMSA-N	0	0	171.196	0.343	10	30		ACEERN
O=C(NO)[C@@H](O)Cc1ccccc1	238710968	572122090	/nfs/dbraw/zinc/12/20/90/572122090.db2.gz	CRRKXPNPHZANFD-QMMMGPOBSA-N	0	0	181.191	0.095	10	30		ACEERN
COC(=O)[C@H](N)CCSCC#N	69599413	572122113	/nfs/dbraw/zinc/12/21/13/572122113.db2.gz	SLXZIYRKPNVXRQ-ZCFIWIBFSA-N	0	0	188.252	0.134	10	30		ACEERN
O=C(NO)[C@H](CO)c1ccccc1	238695811	572122142	/nfs/dbraw/zinc/12/21/42/572122142.db2.gz	RWTUHVGPYBGBLP-MRVPVSSYSA-N	0	0	181.191	0.268	10	30		ACEERN
C#CCNC(=O)[C@@H](C)NO[C@@H](C)C=C	400954992	572122307	/nfs/dbraw/zinc/12/23/07/572122307.db2.gz	WDJQUNYJXBOWOP-DTWKUNHWSA-N	0	0	196.250	0.220	10	30		ACEERN
O=C1[C@@H](O)CC2(CCCC2)N1O	238723816	572122356	/nfs/dbraw/zinc/12/23/56/572122356.db2.gz	OFILCJPQZIENOE-LURJTMIESA-N	0	0	171.196	0.282	10	30		ACEERN
C#CCCSC[C@@H](N)C(=O)OC	69565421	572125447	/nfs/dbraw/zinc/12/54/47/572125447.db2.gz	QNUZSNCFLTVUOF-SSDOTTSWSA-N	0	0	187.264	0.243	10	30		ACEERN
O=C(CNc1ccc(F)cc1)NO	238710483	572122389	/nfs/dbraw/zinc/12/23/89/572122389.db2.gz	SGOGEIFJDQKSOL-UHFFFAOYSA-N	0	0	184.170	0.743	10	30		ACEERN
C#CCNC(=O)[C@@H](C)NO[C@H](C)C=C	400954997	572122397	/nfs/dbraw/zinc/12/23/97/572122397.db2.gz	WDJQUNYJXBOWOP-RKDXNWHRSA-N	0	0	196.250	0.220	10	30		ACEERN
C[C@H](C1CC1)N(C)C(=O)C/C(N)=N/O	37409410	572122448	/nfs/dbraw/zinc/12/24/48/572122448.db2.gz	MPWLXBSXRKBVIS-ZCFIWIBFSA-N	0	0	199.254	0.380	10	30		ACEERN
O=C1N[C@H](c2cccs2)C(=O)N1O	238708467	572122591	/nfs/dbraw/zinc/12/25/91/572122591.db2.gz	YHGNKZZBCIGJMO-RXMQYKEDSA-N	0	0	198.203	0.730	10	30		ACEERN
C#CCSCC[C@H](N)C(=O)OC	69598079	572122628	/nfs/dbraw/zinc/12/26/28/572122628.db2.gz	UKIGCWOWZYEKAY-ZETCQYMHSA-N	0	0	187.264	0.243	10	30		ACEERN
O=C1c2ccccc2C[C@@H](O)N1O	238719861	572122684	/nfs/dbraw/zinc/12/26/84/572122684.db2.gz	GSHKORATHNWJGV-MRVPVSSYSA-N	0	0	179.175	0.393	10	30		ACEERN
O=C1[C@H](O)CC2(CCCC2)N1O	238709012	572122786	/nfs/dbraw/zinc/12/27/86/572122786.db2.gz	OFILCJPQZIENOE-ZCFIWIBFSA-N	0	0	171.196	0.282	10	30		ACEERN
O=C(NO)[C@H](O)Cc1ccccc1	238711069	572122824	/nfs/dbraw/zinc/12/28/24/572122824.db2.gz	CRRKXPNPHZANFD-MRVPVSSYSA-N	0	0	181.191	0.095	10	30		ACEERN
O=C1[C@@H]2CCCC[C@H]2[C@@H](O)N1O	238721852	572122978	/nfs/dbraw/zinc/12/29/78/572122978.db2.gz	ODAOGGQITXECRW-FSDSQADBSA-N	0	0	171.196	0.343	10	30		ACEERN
CCN1C(=O)[C@H](CC#N)N(C)C[C@@H]1C	250231951	572125475	/nfs/dbraw/zinc/12/54/75/572125475.db2.gz	GFYXJJZAGISGBL-IUCAKERBSA-N	0	0	195.266	0.451	10	30		ACEERN
O=C1N[C@@H](c2cccs2)C(=O)N1O	238708451	572123111	/nfs/dbraw/zinc/12/31/11/572123111.db2.gz	YHGNKZZBCIGJMO-YFKPBYRVSA-N	0	0	198.203	0.730	10	30		ACEERN
O=C(CO)N(O)Cc1ccccc1	238685334	572123123	/nfs/dbraw/zinc/12/31/23/572123123.db2.gz	CZIYVEBGUIPRMR-UHFFFAOYSA-N	0	0	181.191	0.397	10	30		ACEERN
C/N=C(\C(N)=O)c1ccccc1	139519589	572123211	/nfs/dbraw/zinc/12/32/11/572123211.db2.gz	CZWGOBHKVJFFBY-FLIBITNWSA-N	0	0	162.192	0.591	10	30		ACEERN
O=C(NO)[C@@H](CO)c1ccccc1	238700424	572123342	/nfs/dbraw/zinc/12/33/42/572123342.db2.gz	RWTUHVGPYBGBLP-QMMMGPOBSA-N	0	0	181.191	0.268	10	30		ACEERN
O=Cc1cccc2c1OCC(=O)N2O	238707829	572123723	/nfs/dbraw/zinc/12/37/23/572123723.db2.gz	STBUEGHWBPKPAG-UHFFFAOYSA-N	0	0	193.158	0.614	10	30		ACEERN
COC(=O)[C@@H](N)CCSCC#N	69599416	572123950	/nfs/dbraw/zinc/12/39/50/572123950.db2.gz	SLXZIYRKPNVXRQ-LURJTMIESA-N	0	0	188.252	0.134	10	30		ACEERN
O=C(NO)[C@H]1C=CCC1	238710996	572124176	/nfs/dbraw/zinc/12/41/76/572124176.db2.gz	AQKLUYCMJRPSMO-YFKPBYRVSA-N	0	0	127.143	0.458	10	30		ACEERN
O=C(NO)[C@@H]1C=CCC1	238711082	572124202	/nfs/dbraw/zinc/12/42/02/572124202.db2.gz	AQKLUYCMJRPSMO-RXMQYKEDSA-N	0	0	127.143	0.458	10	30		ACEERN
C#CCSCC[C@@H](N)C(=O)OC	69598076	572124386	/nfs/dbraw/zinc/12/43/86/572124386.db2.gz	UKIGCWOWZYEKAY-SSDOTTSWSA-N	0	0	187.264	0.243	10	30		ACEERN
CC#CCSC[C@H](N)C(=O)OC	69563976	572124806	/nfs/dbraw/zinc/12/48/06/572124806.db2.gz	CTZJALKENHJLRX-ZETCQYMHSA-N	0	0	187.264	0.243	10	30		ACEERN
COCC1CCN(C[C@H](N)C#N)CC1	69632387	572124959	/nfs/dbraw/zinc/12/49/59/572124959.db2.gz	FTOJXNYLFZLMJO-SNVBAGLBSA-N	0	0	197.282	0.196	10	30		ACEERN
COCC1CCN(CC=O)CC1	69631951	572125049	/nfs/dbraw/zinc/12/50/49/572125049.db2.gz	UNLZCDUZAHYIJL-UHFFFAOYSA-N	0	0	171.240	0.544	10	30		ACEERN
COC(=O)CCSCC#N	35155143	572125142	/nfs/dbraw/zinc/12/51/42/572125142.db2.gz	FEABXWIPDCEFPI-UHFFFAOYSA-N	0	0	159.210	0.806	10	30		ACEERN
COC[C@@H](O)CN(CCC#N)C1CC1	69630263	572125201	/nfs/dbraw/zinc/12/52/01/572125201.db2.gz	INCSRDNKRAYSFW-JTQLQIEISA-N	0	0	198.266	0.372	10	30		ACEERN
O=C[C@H]1Cc2ccccc2CN1	67736110	572125333	/nfs/dbraw/zinc/12/53/33/572125333.db2.gz	VSVRNUOGWHXMDZ-SNVBAGLBSA-N	0	0	161.204	0.900	10	30		ACEERN
C=CCSC[C@@H](N)C(=O)OC	69562470	572125514	/nfs/dbraw/zinc/12/55/14/572125514.db2.gz	KNFQUVNZKOEHGU-ZCFIWIBFSA-N	0	0	175.253	0.406	10	30		ACEERN
COC(=O)[C@H](N)CS[C@@H](C)C#N	69564043	572125862	/nfs/dbraw/zinc/12/58/62/572125862.db2.gz	HUPAFVGXMXBQLM-NTSWFWBYSA-N	0	0	188.252	0.132	10	30		ACEERN
CCN1C(=O)[C@H](CC#N)N(C)C[C@H]1C	250231948	572125994	/nfs/dbraw/zinc/12/59/94/572125994.db2.gz	GFYXJJZAGISGBL-BDAKNGLRSA-N	0	0	195.266	0.451	10	30		ACEERN
C=C[C@@H](C)SC[C@@H](N)C(=O)OC	69564008	572126029	/nfs/dbraw/zinc/12/60/29/572126029.db2.gz	ZKHLPTKSJKJEDX-RNFRBKRXSA-N	0	0	189.280	0.794	10	30		ACEERN
COCC1CCN(C[C@@H](N)C#N)CC1	69632388	572126172	/nfs/dbraw/zinc/12/61/72/572126172.db2.gz	FTOJXNYLFZLMJO-JTQLQIEISA-N	0	0	197.282	0.196	10	30		ACEERN
O=C[C@@H]1Cc2ccccc2CN1	67736112	572126348	/nfs/dbraw/zinc/12/63/48/572126348.db2.gz	VSVRNUOGWHXMDZ-JTQLQIEISA-N	0	0	161.204	0.900	10	30		ACEERN
CCN1[C@H](C)C[N@H+](C)C[C@H]1CC#N	250227540	572126355	/nfs/dbraw/zinc/12/63/55/572126355.db2.gz	FQMCTTVIPTYPMH-NXEZZACHSA-N	0	0	181.283	0.924	10	30		ACEERN
CCN1[C@@H](C)C[N@H+](C)C[C@H]1CC#N	250227543	572126383	/nfs/dbraw/zinc/12/63/83/572126383.db2.gz	FQMCTTVIPTYPMH-VHSXEESVSA-N	0	0	181.283	0.924	10	30		ACEERN
C=CCC[C@H](CN1CCOCC1)NN	393342712	572126450	/nfs/dbraw/zinc/12/64/50/572126450.db2.gz	ZUVXVOPSXGUSRN-SNVBAGLBSA-N	0	0	199.298	0.117	10	30		ACEERN
CC#CCSC[C@@H](N)C(=O)OC	69563979	572126624	/nfs/dbraw/zinc/12/66/24/572126624.db2.gz	CTZJALKENHJLRX-SSDOTTSWSA-N	0	0	187.264	0.243	10	30		ACEERN
COC(=O)[C@@H](N)CS[C@@H](C)C#N	69564037	572126820	/nfs/dbraw/zinc/12/68/20/572126820.db2.gz	HUPAFVGXMXBQLM-WDSKDSINSA-N	0	0	188.252	0.132	10	30		ACEERN
COC[C@H](O)CN(CCC#N)C1CC1	69630261	572126904	/nfs/dbraw/zinc/12/69/04/572126904.db2.gz	INCSRDNKRAYSFW-SNVBAGLBSA-N	0	0	198.266	0.372	10	30		ACEERN
COC(=O)[C@H](N)CS[C@H](C)C#N	69564050	572126950	/nfs/dbraw/zinc/12/69/50/572126950.db2.gz	HUPAFVGXMXBQLM-PHDIDXHHSA-N	0	0	188.252	0.132	10	30		ACEERN
C#C[C@H](C)NCc1cnoc1	687710461	572131918	/nfs/dbraw/zinc/13/19/18/572131918.db2.gz	HWUQGXRSHBOYOS-ZETCQYMHSA-N	0	0	150.181	0.786	10	30		ACEERN
COC(=O)[C@@H](N)CS[C@H](C)C#N	69564041	572127015	/nfs/dbraw/zinc/12/70/15/572127015.db2.gz	HUPAFVGXMXBQLM-RITPCOANSA-N	0	0	188.252	0.132	10	30		ACEERN
C=C(C)CSC[C@H](N)C(=O)OC	69564101	572127082	/nfs/dbraw/zinc/12/70/82/572127082.db2.gz	LXXOQHMAMOZFOM-ZETCQYMHSA-N	0	0	189.280	0.796	10	30		ACEERN
C=C[C@H](C)SC[C@@H](N)C(=O)OC	69564004	572127087	/nfs/dbraw/zinc/12/70/87/572127087.db2.gz	ZKHLPTKSJKJEDX-NKWVEPMBSA-N	0	0	189.280	0.794	10	30		ACEERN
CC(=O)C1=CC(=O)C(C)=C(C)C1=O	196184746	572127115	/nfs/dbraw/zinc/12/71/15/572127115.db2.gz	DYHXVZRKRCSFMZ-UHFFFAOYSA-N	0	0	178.187	0.990	10	30		ACEERN
C[C@H](S[C@@H](C)[C@@H](C)O)/C(N)=N/O	300340280	572127165	/nfs/dbraw/zinc/12/71/65/572127165.db2.gz	OWULDTHUPOWAGV-SRQIZXRXSA-N	0	0	192.284	0.624	10	30		ACEERN
C=C[C@H](C)SC[C@H](N)C(=O)OC	69563998	572127227	/nfs/dbraw/zinc/12/72/27/572127227.db2.gz	ZKHLPTKSJKJEDX-BQBZGAKWSA-N	0	0	189.280	0.794	10	30		ACEERN
CCOC1=CC(=O)C(=O)C=C1	196184734	572127358	/nfs/dbraw/zinc/12/73/58/572127358.db2.gz	AGRUSHGYNUWGQP-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
C=C(C)CSC[C@@H](N)C(=O)OC	69564103	572127364	/nfs/dbraw/zinc/12/73/64/572127364.db2.gz	LXXOQHMAMOZFOM-SSDOTTSWSA-N	0	0	189.280	0.796	10	30		ACEERN
C#CCCC(=O)N1CC[C@H]([C@@H](C)O)C1	300348495	572127443	/nfs/dbraw/zinc/12/74/43/572127443.db2.gz	NCGGCAVJOOTVNH-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
N#CC1C[C@H]2C[C@@H](C1)C(=O)NC2=O	18086983	572127980	/nfs/dbraw/zinc/12/79/80/572127980.db2.gz	LVHYPDJOAZDEIE-DGUCWDHESA-N	0	0	178.191	0.199	10	30		ACEERN
C#CCNCc1cccc(OC)n1	69637502	572128194	/nfs/dbraw/zinc/12/81/94/572128194.db2.gz	VVRCOQVNTIJKFN-UHFFFAOYSA-N	0	0	176.219	0.813	10	30		ACEERN
COc1cc(CN[C@H](C)C#N)nn1C	300951722	572129092	/nfs/dbraw/zinc/12/90/92/572129092.db2.gz	LXCVXYSSGQKVOC-SSDOTTSWSA-N	0	0	194.238	0.430	10	30		ACEERN
N#CCCCNN1CCOCC1	215131943	572129190	/nfs/dbraw/zinc/12/91/90/572129190.db2.gz	GJQYZOSZNKFIFJ-UHFFFAOYSA-N	0	0	169.228	0.127	10	30		ACEERN
C[C@@H](C#N)CSCCO	35174321	572129639	/nfs/dbraw/zinc/12/96/39/572129639.db2.gz	YVMHDRMMILBOAZ-LURJTMIESA-N	0	0	145.227	0.872	10	30		ACEERN
CN[C@H](C#N)CS[C@@H](C)[C@H](C)O	300341367	572130014	/nfs/dbraw/zinc/13/00/14/572130014.db2.gz	USFDXEOWDNOSPV-BIIVOSGPSA-N	0	0	188.296	0.600	10	30		ACEERN
C[C@H](O)[C@H](C)SCC[C@H](N)C#N	300341847	572130225	/nfs/dbraw/zinc/13/02/25/572130225.db2.gz	YDSIGTPJCIGOHS-FXQIFTODSA-N	0	0	188.296	0.730	10	30		ACEERN
C#C[C@@H](C)NCc1cnoc1	687710460	572130384	/nfs/dbraw/zinc/13/03/84/572130384.db2.gz	HWUQGXRSHBOYOS-SSDOTTSWSA-N	0	0	150.181	0.786	10	30		ACEERN
CN[C@H](C#N)CS[C@H](C)[C@H](C)O	300341368	572130969	/nfs/dbraw/zinc/13/09/69/572130969.db2.gz	USFDXEOWDNOSPV-XLPZGREQSA-N	0	0	188.296	0.600	10	30		ACEERN
C[C@H](O)[C@@H](C)SCC[C@H](N)C#N	300341848	572131567	/nfs/dbraw/zinc/13/15/67/572131567.db2.gz	YDSIGTPJCIGOHS-RNJXMRFFSA-N	0	0	188.296	0.730	10	30		ACEERN
C=CCCNC(=O)[C@@H]1NCCO[C@H]1C	393344081	572132152	/nfs/dbraw/zinc/13/21/52/572132152.db2.gz	CRLHHKLUKHCHLQ-DTWKUNHWSA-N	0	0	198.266	0.056	10	30		ACEERN
C#CC(C)(C)N[C@H](C)C(=O)OC	69680924	572133134	/nfs/dbraw/zinc/13/31/34/572133134.db2.gz	XIRHBQJUVAAMAQ-SSDOTTSWSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CC(C)(C)NS(=O)(=O)CCC	69680693	572133143	/nfs/dbraw/zinc/13/31/43/572133143.db2.gz	DMWLWAHSNWQIPJ-UHFFFAOYSA-N	0	0	189.280	0.728	10	30		ACEERN
C#CC(C)(C)N[C@@H](C)C(=O)OC	69680921	572133372	/nfs/dbraw/zinc/13/33/72/572133372.db2.gz	XIRHBQJUVAAMAQ-ZETCQYMHSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CC(C)(C)[NH2+]C[C@H](C)C(=O)[O-]	69681249	572133563	/nfs/dbraw/zinc/13/35/63/572133563.db2.gz	RVCZDRJMUAFDLX-ZETCQYMHSA-N	0	0	169.224	0.709	10	30		ACEERN
C[C@H](CC1CC1)NC(=O)C/C(N)=N/O	69673822	572133575	/nfs/dbraw/zinc/13/35/75/572133575.db2.gz	NLFYFJKOPZXUBN-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
COC[C@H](C)[C@](C)(O)C=O	687786613	572133597	/nfs/dbraw/zinc/13/35/97/572133597.db2.gz	CBQHHSICTOFAHO-NKWVEPMBSA-N	0	0	146.186	0.219	10	30		ACEERN
COC[C@@H](C)[C@](C)(O)C=O	687786614	572133620	/nfs/dbraw/zinc/13/36/20/572133620.db2.gz	CBQHHSICTOFAHO-RNFRBKRXSA-N	0	0	146.186	0.219	10	30		ACEERN
C[C@@H](CC1CC1)NC(=O)C/C(N)=N/O	69673819	572133708	/nfs/dbraw/zinc/13/37/08/572133708.db2.gz	NLFYFJKOPZXUBN-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
COC[C@@H](C)[C@@](C)(O)C=O	687786615	572133759	/nfs/dbraw/zinc/13/37/59/572133759.db2.gz	CBQHHSICTOFAHO-RQJHMYQMSA-N	0	0	146.186	0.219	10	30		ACEERN
C#CC(C)(C)NCC(=O)OC(C)C	69681101	572133760	/nfs/dbraw/zinc/13/37/60/572133760.db2.gz	HNMFXQNCWDKOAS-UHFFFAOYSA-N	0	0	183.251	0.939	10	30		ACEERN
COC[C@H](C)[C@@](C)(O)C=O	687786612	572134134	/nfs/dbraw/zinc/13/41/34/572134134.db2.gz	CBQHHSICTOFAHO-BQBZGAKWSA-N	0	0	146.186	0.219	10	30		ACEERN
COC[C@@H](C)CNC(=O)[C@@H](C)S	234696435	572134589	/nfs/dbraw/zinc/13/45/89/572134589.db2.gz	WDTCFSTZQZUKFS-NKWVEPMBSA-N	0	0	191.296	0.703	10	30		ACEERN
CC[C@H](C#N)NC[C@]1(O)CCO[C@H]1C	300378734	572135744	/nfs/dbraw/zinc/13/57/44/572135744.db2.gz	VYGLNQGHNZUZOX-IVZWLZJFSA-N	0	0	198.266	0.418	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCO[C@H]1CC	300384727	572135775	/nfs/dbraw/zinc/13/57/75/572135775.db2.gz	QFRZOZFJPZPVGM-VGMNWLOBSA-N	0	0	168.240	0.267	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)NCCC#N	300378223	572135804	/nfs/dbraw/zinc/13/58/04/572135804.db2.gz	KWXFIWGJUUGGMC-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C(C[NH2+][C@@]1(C)CCO[C@@H]1C)C(=O)[O-]	235637945	572136732	/nfs/dbraw/zinc/13/67/32/572136732.db2.gz	DWNUNTZPKZMTSM-SCZZXKLOSA-N	0	0	199.250	0.784	10	30		ACEERN
COCC(C)(C)NC(=O)[C@@H](C)S	234600473	572136766	/nfs/dbraw/zinc/13/67/66/572136766.db2.gz	HHBDPYBPKKVQLV-ZCFIWIBFSA-N	0	0	191.296	0.846	10	30		ACEERN
CC[C@H](C#N)C(=O)CS(C)(=O)=O	69714383	572136995	/nfs/dbraw/zinc/13/69/95/572136995.db2.gz	GMIUXZKKXNZIGU-ZCFIWIBFSA-N	0	0	189.236	0.150	10	30		ACEERN
C#CC[NH2+][C@@H](CC(C)(C)OC)C(=O)[O-]	234642895	572137001	/nfs/dbraw/zinc/13/70/01/572137001.db2.gz	FVFJVFFOLKDBMU-QMMMGPOBSA-N	0	0	199.250	0.478	10	30		ACEERN
CC[C@H](C#N)NC[C@@]1(O)CCO[C@H]1C	300378732	572137085	/nfs/dbraw/zinc/13/70/85/572137085.db2.gz	VYGLNQGHNZUZOX-AEJSXWLSSA-N	0	0	198.266	0.418	10	30		ACEERN
CC[C@@H](C#N)C(=O)CS(C)(=O)=O	69714380	572137117	/nfs/dbraw/zinc/13/71/17/572137117.db2.gz	GMIUXZKKXNZIGU-LURJTMIESA-N	0	0	189.236	0.150	10	30		ACEERN
COC[C@H](C)O[C@@H](C)/C(N)=N/O	69736352	572138506	/nfs/dbraw/zinc/13/85/06/572138506.db2.gz	FZAHMWHLWFXIOD-WDSKDSINSA-N	0	0	176.216	0.173	10	30		ACEERN
COC[C@H](CNC1=CC(=O)CC1)OC	300363128	572138548	/nfs/dbraw/zinc/13/85/48/572138548.db2.gz	DITDOPVRSGDGBI-JTQLQIEISA-N	0	0	199.250	0.484	10	30		ACEERN
CC[C@@H](O[C@@H](C)COC)/C(N)=N/O	69736347	572138704	/nfs/dbraw/zinc/13/87/04/572138704.db2.gz	QMBFIHKVEIQQFU-NKWVEPMBSA-N	0	0	190.243	0.563	10	30		ACEERN
COC[C@H](C)O[C@H](C)/C(N)=N/O	69736354	572138899	/nfs/dbraw/zinc/13/88/99/572138899.db2.gz	FZAHMWHLWFXIOD-NTSWFWBYSA-N	0	0	176.216	0.173	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCO[C@H]1CC	300369758	572138995	/nfs/dbraw/zinc/13/89/95/572138995.db2.gz	CRAKNBXCVHWDCU-UTLUCORTSA-N	0	0	182.267	0.657	10	30		ACEERN
COC[C@@H](C)OCC/C(N)=N/O	69736345	572139064	/nfs/dbraw/zinc/13/90/64/572139064.db2.gz	JOGBCFWWVVRKIO-ZCFIWIBFSA-N	0	0	176.216	0.174	10	30		ACEERN
CC[C@H](O[C@H](C)COC)/C(N)=N/O	69736348	572139086	/nfs/dbraw/zinc/13/90/86/572139086.db2.gz	QMBFIHKVEIQQFU-RQJHMYQMSA-N	0	0	190.243	0.563	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCO[C@H]1CC	300369757	572139473	/nfs/dbraw/zinc/13/94/73/572139473.db2.gz	CRAKNBXCVHWDCU-GUBZILKMSA-N	0	0	182.267	0.657	10	30		ACEERN
C[C@H](C#N)CNC[C@@H](O)C(F)F	235153861	572139202	/nfs/dbraw/zinc/13/92/02/572139202.db2.gz	IZWAPFZRSSWJBL-PHDIDXHHSA-N	0	0	178.182	0.362	10	30		ACEERN
COC[C@@H](C)O[C@H](C)/C(N)=N/O	69736355	572139565	/nfs/dbraw/zinc/13/95/65/572139565.db2.gz	FZAHMWHLWFXIOD-PHDIDXHHSA-N	0	0	176.216	0.173	10	30		ACEERN
COC[C@H](C)OCC/C(N)=N/O	69736344	572139726	/nfs/dbraw/zinc/13/97/26/572139726.db2.gz	JOGBCFWWVVRKIO-LURJTMIESA-N	0	0	176.216	0.174	10	30		ACEERN
CC[C@@H](O[C@H](C)COC)/C(N)=N/O	69736349	572139801	/nfs/dbraw/zinc/13/98/01/572139801.db2.gz	QMBFIHKVEIQQFU-RNFRBKRXSA-N	0	0	190.243	0.563	10	30		ACEERN
C=C(C[NH2+][C@@]1(C)CCO[C@H]1C)C(=O)[O-]	300363880	572140071	/nfs/dbraw/zinc/14/00/71/572140071.db2.gz	DWNUNTZPKZMTSM-WPRPVWTQSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@H]1CC	300370337	572140418	/nfs/dbraw/zinc/14/04/18/572140418.db2.gz	DEVPZOLFXFVHKR-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[NH2+]C[C@@H](C)O[C@H](C)COC	69758003	572140730	/nfs/dbraw/zinc/14/07/30/572140730.db2.gz	HTDIIBDBHNWUCN-NXEZZACHSA-N	0	0	185.267	0.649	10	30		ACEERN
CN[C@](C)(C#N)CO[C@@H](C)COC	69736867	572140752	/nfs/dbraw/zinc/14/07/52/572140752.db2.gz	UPPKTNKAWMGHGR-DTWKUNHWSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@@H](C)OC[C@](N)(C#N)C1CC1	69736760	572140871	/nfs/dbraw/zinc/14/08/71/572140871.db2.gz	DVWFRXBNXRKOLG-PSASIEDQSA-N	0	0	198.266	0.669	10	30		ACEERN
COC[C@H](C)OC[C@@](N)(C#N)C1CC1	69736757	572141062	/nfs/dbraw/zinc/14/10/62/572141062.db2.gz	DVWFRXBNXRKOLG-WPRPVWTQSA-N	0	0	198.266	0.669	10	30		ACEERN
C#CC[NH2+]C[C@H](C)O[C@H](C)COC	69758002	572141085	/nfs/dbraw/zinc/14/10/85/572141085.db2.gz	HTDIIBDBHNWUCN-VHSXEESVSA-N	0	0	185.267	0.649	10	30		ACEERN
COC[C@H](C)OC[C@](C)(N)C#N	69736773	572141105	/nfs/dbraw/zinc/14/11/05/572141105.db2.gz	WFZATJKGQSHSIH-JGVFFNPUSA-N	0	0	172.228	0.279	10	30		ACEERN
CCN[C@@H](C#N)CO[C@H](C)COC	69736812	572141133	/nfs/dbraw/zinc/14/11/33/572141133.db2.gz	ILCPMDPXAJHIKR-BDAKNGLRSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@@H](C)OCC[C@](C)(N)C#N	69736915	572141169	/nfs/dbraw/zinc/14/11/69/572141169.db2.gz	JLKDXEMXLZGBHP-BDAKNGLRSA-N	0	0	186.255	0.669	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCCC[C@@H]1O	300349001	572141215	/nfs/dbraw/zinc/14/12/15/572141215.db2.gz	WTRGBQNJBOHWSS-UWVGGRQHSA-N	0	0	195.262	0.820	10	30		ACEERN
COC[C@H](C)OCC[C@](C)(N)C#N	69736912	572141248	/nfs/dbraw/zinc/14/12/48/572141248.db2.gz	JLKDXEMXLZGBHP-IUCAKERBSA-N	0	0	186.255	0.669	10	30		ACEERN
COC[C@@H](C)OCC[C@H](N)C#N	69736923	572141320	/nfs/dbraw/zinc/14/13/20/572141320.db2.gz	AEDDQFWSTJKYSL-SFYZADRCSA-N	0	0	172.228	0.279	10	30		ACEERN
COC[C@H](C)OC[C@H](C#N)NC1CC1	69736771	572141351	/nfs/dbraw/zinc/14/13/51/572141351.db2.gz	JMJWSXWYUWIXCR-WPRPVWTQSA-N	0	0	198.266	0.682	10	30		ACEERN
CN[C@](C)(C#N)CO[C@H](C)COC	69736869	572141386	/nfs/dbraw/zinc/14/13/86/572141386.db2.gz	UPPKTNKAWMGHGR-RKDXNWHRSA-N	0	0	186.255	0.540	10	30		ACEERN
C#CC[NH2+]C[C@@H](C)O[C@@H](C)COC	69758001	572141508	/nfs/dbraw/zinc/14/15/08/572141508.db2.gz	HTDIIBDBHNWUCN-ZJUUUORDSA-N	0	0	185.267	0.649	10	30		ACEERN
CN[C@@H](C#N)CO[C@@H](C)COC	69736763	572141644	/nfs/dbraw/zinc/14/16/44/572141644.db2.gz	GDPSBERGPGLKLG-YUMQZZPRSA-N	0	0	172.228	0.149	10	30		ACEERN
COC[C@@H](C)OC[C@H](C#N)NC1CC1	69736772	572141669	/nfs/dbraw/zinc/14/16/69/572141669.db2.gz	JMJWSXWYUWIXCR-SCZZXKLOSA-N	0	0	198.266	0.682	10	30		ACEERN
CN[C@@H](C#N)CCO[C@@H](C)COC	69736893	572141781	/nfs/dbraw/zinc/14/17/81/572141781.db2.gz	ZURCZCXNMYJXFN-DTWKUNHWSA-N	0	0	186.255	0.540	10	30		ACEERN
Cc1cn(CCC=O)nc1[N+](=O)[O-]	69760474	572141869	/nfs/dbraw/zinc/14/18/69/572141869.db2.gz	YPMZDOYEKWIWIP-UHFFFAOYSA-N	0	0	183.167	0.689	10	30		ACEERN
COC[C@@H](C)OC[C@@](N)(C#N)C1CC1	69736758	572141899	/nfs/dbraw/zinc/14/18/99/572141899.db2.gz	DVWFRXBNXRKOLG-SCZZXKLOSA-N	0	0	198.266	0.669	10	30		ACEERN
CN[C@@](C)(C#N)CO[C@H](C)COC	69736873	572141935	/nfs/dbraw/zinc/14/19/35/572141935.db2.gz	UPPKTNKAWMGHGR-BDAKNGLRSA-N	0	0	186.255	0.540	10	30		ACEERN
C#CC[NH2+]C[C@H](C)O[C@@H](C)COC	69758000	572141996	/nfs/dbraw/zinc/14/19/96/572141996.db2.gz	HTDIIBDBHNWUCN-UWVGGRQHSA-N	0	0	185.267	0.649	10	30		ACEERN
CCN[C@H](C#N)CO[C@H](C)COC	69736811	572142082	/nfs/dbraw/zinc/14/20/82/572142082.db2.gz	ILCPMDPXAJHIKR-RKDXNWHRSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@H](C)OCC[C@@H](N)C#N	69736926	572142102	/nfs/dbraw/zinc/14/21/02/572142102.db2.gz	AEDDQFWSTJKYSL-JGVFFNPUSA-N	0	0	172.228	0.279	10	30		ACEERN
CCN[C@@H](C#N)CO[C@@H](C)COC	69736810	572142130	/nfs/dbraw/zinc/14/21/30/572142130.db2.gz	ILCPMDPXAJHIKR-IUCAKERBSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@@H](C)OC[C@@](C)(N)C#N	69736776	572142199	/nfs/dbraw/zinc/14/21/99/572142199.db2.gz	WFZATJKGQSHSIH-SFYZADRCSA-N	0	0	172.228	0.279	10	30		ACEERN
COC[C@H](C)OC[C@@H](C#N)NC1CC1	69736769	572142206	/nfs/dbraw/zinc/14/22/06/572142206.db2.gz	JMJWSXWYUWIXCR-WCBMZHEXSA-N	0	0	198.266	0.682	10	30		ACEERN
CN[C@@](C)(C#N)CO[C@@H](C)COC	69736871	572142255	/nfs/dbraw/zinc/14/22/55/572142255.db2.gz	UPPKTNKAWMGHGR-IUCAKERBSA-N	0	0	186.255	0.540	10	30		ACEERN
CN[C@@H](C#N)CO[C@H](C)COC	69736764	572142295	/nfs/dbraw/zinc/14/22/95/572142295.db2.gz	GDPSBERGPGLKLG-SFYZADRCSA-N	0	0	172.228	0.149	10	30		ACEERN
COC[C@@H](C)OC[C@@H](C#N)NC1CC1	69736770	572142345	/nfs/dbraw/zinc/14/23/45/572142345.db2.gz	JMJWSXWYUWIXCR-PSASIEDQSA-N	0	0	198.266	0.682	10	30		ACEERN
CN[C@H](C#N)CO[C@H](C)COC	69736762	572142356	/nfs/dbraw/zinc/14/23/56/572142356.db2.gz	GDPSBERGPGLKLG-HTQZYQBOSA-N	0	0	172.228	0.149	10	30		ACEERN
CN[C@H](C#N)CCO[C@@H](C)COC	69736890	572142382	/nfs/dbraw/zinc/14/23/82/572142382.db2.gz	ZURCZCXNMYJXFN-IUCAKERBSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@@H](C)OC[C@](C)(N)C#N	69736774	572142439	/nfs/dbraw/zinc/14/24/39/572142439.db2.gz	WFZATJKGQSHSIH-HTQZYQBOSA-N	0	0	172.228	0.279	10	30		ACEERN
CN[C@H](C#N)CCO[C@H](C)COC	69736892	572142614	/nfs/dbraw/zinc/14/26/14/572142614.db2.gz	ZURCZCXNMYJXFN-BDAKNGLRSA-N	0	0	186.255	0.540	10	30		ACEERN
COC[C@H](C)OC[C@@](C)(N)C#N	69736775	572142634	/nfs/dbraw/zinc/14/26/34/572142634.db2.gz	WFZATJKGQSHSIH-YUMQZZPRSA-N	0	0	172.228	0.279	10	30		ACEERN
CNC(=O)[C@@H]1[C@H]2C(=O)C(F)=C[C@@H]12	35242060	572142706	/nfs/dbraw/zinc/14/27/06/572142706.db2.gz	NWAQBVXQQBMGAT-PYWDMBMJSA-N	0	0	169.155	0.031	10	30		ACEERN
CN[C@H](C#N)CO[C@@H](C)COC	69736761	572142807	/nfs/dbraw/zinc/14/28/07/572142807.db2.gz	GDPSBERGPGLKLG-JGVFFNPUSA-N	0	0	172.228	0.149	10	30		ACEERN
COC[C@@H](C)OCC[C@@](C)(N)C#N	69736920	572142857	/nfs/dbraw/zinc/14/28/57/572142857.db2.gz	JLKDXEMXLZGBHP-RKDXNWHRSA-N	0	0	186.255	0.669	10	30		ACEERN
CN1CC[C@@H]1C#N	35243304	572142899	/nfs/dbraw/zinc/14/28/99/572142899.db2.gz	RSHBOFJLRKJXOQ-RXMQYKEDSA-N	0	0	96.133	0.214	10	30		ACEERN
C=CC[C@@H](C)[NH2+][C@H](COC)C(=O)[O-]	234744062	572144255	/nfs/dbraw/zinc/14/42/55/572144255.db2.gz	KFPLKSGMAGCXRH-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
C=CCC(=O)N(C)Cc1cn[nH]c1	69763263	572144266	/nfs/dbraw/zinc/14/42/66/572144266.db2.gz	ATKUDFSPTKRNHZ-UHFFFAOYSA-N	0	0	179.223	0.944	10	30		ACEERN
C#CCSCCNc1cnnn1C	300955603	572144278	/nfs/dbraw/zinc/14/42/78/572144278.db2.gz	OTBJCEAYONRSGL-UHFFFAOYSA-N	0	0	196.279	0.593	10	30		ACEERN
C[C@H](C#N)CNCc1ncn(C)n1	235154204	572144899	/nfs/dbraw/zinc/14/48/99/572144899.db2.gz	XKTBDCWYLVYNIW-SSDOTTSWSA-N	0	0	179.227	0.064	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1OCC[C@H]1C	300398395	572145639	/nfs/dbraw/zinc/14/56/39/572145639.db2.gz	JILFVHWUYGLVJM-BBBLOLIVSA-N	0	0	195.262	0.939	10	30		ACEERN
O=C1C=CC(=O)[C@@H]2CC[C@H]12	18258582	572145809	/nfs/dbraw/zinc/14/58/09/572145809.db2.gz	VEORAWKEARHLIG-OLQVQODUSA-N	0	0	136.150	0.721	10	30		ACEERN
CC[C@H](CC=O)n1cncn1	35270554	572146840	/nfs/dbraw/zinc/14/68/40/572146840.db2.gz	DEVUDEOWKRVRBV-SSDOTTSWSA-N	0	0	153.185	0.818	10	30		ACEERN
COC1=C(C)C(=O)O[C@@H](C=O)C1	35273023	572146901	/nfs/dbraw/zinc/14/69/01/572146901.db2.gz	VZFUMNJTBDFRRQ-ZCFIWIBFSA-N	0	0	170.164	0.421	10	30		ACEERN
C=CC[C@H](O)C[C@H](O)C=C	221342481	572147037	/nfs/dbraw/zinc/14/70/37/572147037.db2.gz	OPYWZGSRILGKJL-SFYZADRCSA-N	0	0	142.198	0.860	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCO[C@H]1CC	300383497	572148228	/nfs/dbraw/zinc/14/82/28/572148228.db2.gz	PFEZCKUQIQVYIO-CIUDSAMLSA-N	0	0	170.256	0.819	10	30		ACEERN
C[C@H]1C(=O)C=C2COC[C@@H]21	18305540	572148452	/nfs/dbraw/zinc/14/84/52/572148452.db2.gz	HWTBNXVTHVXPDQ-IYSWYEEDSA-N	0	0	138.166	0.778	10	30		ACEERN
COC[C@H](CN[C@@H](C)C#N)OC	300382663	572148502	/nfs/dbraw/zinc/14/85/02/572148502.db2.gz	WMHGQKMSWYEBLM-YUMQZZPRSA-N	0	0	172.228	0.149	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1	300348113	572148519	/nfs/dbraw/zinc/14/85/19/572148519.db2.gz	WHBXCLPNUZEVTP-GUBZILKMSA-N	0	0	193.246	0.239	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCO[C@H]1CC	300383499	572149093	/nfs/dbraw/zinc/14/90/93/572149093.db2.gz	PFEZCKUQIQVYIO-VGMNWLOBSA-N	0	0	170.256	0.819	10	30		ACEERN
C[C@@H]1C(=O)C=C2COC[C@H]21	18305538	572149444	/nfs/dbraw/zinc/14/94/44/572149444.db2.gz	HWTBNXVTHVXPDQ-FSPLSTOPSA-N	0	0	138.166	0.778	10	30		ACEERN
C[C@H]1C(=O)C=C2COC[C@H]21	18305536	572149609	/nfs/dbraw/zinc/14/96/09/572149609.db2.gz	HWTBNXVTHVXPDQ-VDTYLAMSSA-N	0	0	138.166	0.778	10	30		ACEERN
CO[C@@H]1CCC[C@H](OC[C@H](N)C#N)C1	69849451	572150683	/nfs/dbraw/zinc/15/06/83/572150683.db2.gz	UQEJOMZFYCEGLB-BBBLOLIVSA-N	0	0	198.266	0.811	10	30		ACEERN
CO[C@@H]1CCC[C@@H](OC[C@H](N)C#N)C1	69849456	572152649	/nfs/dbraw/zinc/15/26/49/572152649.db2.gz	UQEJOMZFYCEGLB-OPRDCNLKSA-N	0	0	198.266	0.811	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCCCO)CCO1	69893814	572153611	/nfs/dbraw/zinc/15/36/11/572153611.db2.gz	RWEYHLYJTRFPQP-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCCCO)CCO1	69893810	572153651	/nfs/dbraw/zinc/15/36/51/572153651.db2.gz	RWEYHLYJTRFPQP-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
N#C[C@@H](NC(=O)c1cnc[nH]1)C1CC1	334588189	572153694	/nfs/dbraw/zinc/15/36/94/572153694.db2.gz	SSSLWXOSPUBYOP-SSDOTTSWSA-N	0	0	190.206	0.442	10	30		ACEERN
CC[C@H]1C[C@@](C#N)(NCCO)CCO1	69893741	572153719	/nfs/dbraw/zinc/15/37/19/572153719.db2.gz	TUCQIPMFMQUBAY-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)N(C)CC#N	300389408	572153899	/nfs/dbraw/zinc/15/38/99/572153899.db2.gz	VFYMLFJAITYSGJ-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
N#C[C@H](NC(=O)c1cnc[nH]1)C1CC1	334588202	572154284	/nfs/dbraw/zinc/15/42/84/572154284.db2.gz	SSSLWXOSPUBYOP-ZETCQYMHSA-N	0	0	190.206	0.442	10	30		ACEERN
CC[C@@H]1C[C@@](C#N)(NCCO)CCO1	69893739	572154285	/nfs/dbraw/zinc/15/42/85/572154285.db2.gz	TUCQIPMFMQUBAY-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
C[C@H]1C[C@](C#N)(NCCCO)CCO1	69893815	572154330	/nfs/dbraw/zinc/15/43/30/572154330.db2.gz	RWEYHLYJTRFPQP-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCO[C@H]1CC	300385160	572154348	/nfs/dbraw/zinc/15/43/48/572154348.db2.gz	QKEGWPIOWOAPQT-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C=CC[C@@H](O)C[C@H](O)C=C	221342533	572154413	/nfs/dbraw/zinc/15/44/13/572154413.db2.gz	OPYWZGSRILGKJL-HTQZYQBOSA-N	0	0	142.198	0.860	10	30		ACEERN
COCCN[C@@]1(C#N)CCO[C@H](C)C1	69893692	572154513	/nfs/dbraw/zinc/15/45/13/572154513.db2.gz	SGBXLWZFFMRLRP-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
COCCN[C@]1(C#N)CCO[C@H](C)C1	69893696	572154568	/nfs/dbraw/zinc/15/45/68/572154568.db2.gz	SGBXLWZFFMRLRP-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
O=C[C@@H]1Cc2cncn2C1	18430606	572154704	/nfs/dbraw/zinc/15/47/04/572154704.db2.gz	BHVCGHMFRHPKDC-ZCFIWIBFSA-N	0	0	136.154	0.254	10	30		ACEERN
CC[C@H]1C[C@](C#N)(NCCO)CCO1	69893745	572154731	/nfs/dbraw/zinc/15/47/31/572154731.db2.gz	TUCQIPMFMQUBAY-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@@H]1C[C@](C#N)(NCCO)CCO1	69893743	572155002	/nfs/dbraw/zinc/15/50/02/572155002.db2.gz	TUCQIPMFMQUBAY-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@@H]1C[C@@H]1NC(=O)[C@H](C)/C(N)=N/O	300389639	572155529	/nfs/dbraw/zinc/15/55/29/572155529.db2.gz	SIDWWJCECSVVEI-QYNIQEEDSA-N	0	0	199.254	0.284	10	30		ACEERN
O=CC1C[C@@H]2COC[C@H]2C1	18425593	572155196	/nfs/dbraw/zinc/15/51/96/572155196.db2.gz	CILREXXWMAFAPW-HTQZYQBOSA-N	0	0	140.182	0.858	10	30		ACEERN
CC#CCC[NH2+][C@@H](COC)C(=O)[O-]	234737119	572155363	/nfs/dbraw/zinc/15/53/63/572155363.db2.gz	FTKCMYHITDBDSI-QMMMGPOBSA-N	0	0	185.223	0.089	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NCCCO)CCO1	69893812	572155466	/nfs/dbraw/zinc/15/54/66/572155466.db2.gz	RWEYHLYJTRFPQP-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
COCCN[C@]1(C#N)CCO[C@@H](C)C1	69893698	572155668	/nfs/dbraw/zinc/15/56/68/572155668.db2.gz	SGBXLWZFFMRLRP-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
COCCN[C@@]1(C#N)CCO[C@@H](C)C1	69893694	572155724	/nfs/dbraw/zinc/15/57/24/572155724.db2.gz	SGBXLWZFFMRLRP-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
O=C[C@H]1Cc2nccn2C1	18430613	572155754	/nfs/dbraw/zinc/15/57/54/572155754.db2.gz	FOFMSEFYYQMPME-LURJTMIESA-N	0	0	136.154	0.254	10	30		ACEERN
O=C[C@@H]1Cc2nccn2C1	18430612	572155975	/nfs/dbraw/zinc/15/59/75/572155975.db2.gz	FOFMSEFYYQMPME-ZCFIWIBFSA-N	0	0	136.154	0.254	10	30		ACEERN
O=C[C@@H]1Cc2ccnn2C1	18430624	572156006	/nfs/dbraw/zinc/15/60/06/572156006.db2.gz	ZEBLCGQZQDZCGV-ZCFIWIBFSA-N	0	0	136.154	0.254	10	30		ACEERN
O=C[C@H]1Cc2ccnn2C1	18430625	572156020	/nfs/dbraw/zinc/15/60/20/572156020.db2.gz	ZEBLCGQZQDZCGV-LURJTMIESA-N	0	0	136.154	0.254	10	30		ACEERN
CC[C@@H]1C[C@H]1NC(=O)[C@H](C)/C(N)=N/O	300389637	572156380	/nfs/dbraw/zinc/15/63/80/572156380.db2.gz	SIDWWJCECSVVEI-FSDSQADBSA-N	0	0	199.254	0.284	10	30		ACEERN
C=C(CN(C)CC[NH+](C)C)C(=O)[O-]	69908017	572156407	/nfs/dbraw/zinc/15/64/07/572156407.db2.gz	SFDWBVOMEZXZND-UHFFFAOYSA-N	0	0	186.255	0.121	10	30		ACEERN
C=C(CN1CC[NH+](CC)CC1)C(=O)[O-]	69907444	572156425	/nfs/dbraw/zinc/15/64/25/572156425.db2.gz	SWOUODDMIVXDNM-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
C=C(C[NH+]1CCC(CO)CC1)C(=O)[O-]	69907522	572156881	/nfs/dbraw/zinc/15/68/81/572156881.db2.gz	ZTKKMBUQMMYFKV-UHFFFAOYSA-N	0	0	199.250	0.332	10	30		ACEERN
C=C(C[N@@H+](CCO)C(C)C)C(=O)[O-]	69907819	572156888	/nfs/dbraw/zinc/15/68/88/572156888.db2.gz	GCKMKLYQCUPOHA-UHFFFAOYSA-N	0	0	187.239	0.330	10	30		ACEERN
C=C(C[N@@H+](C)CCC)C(=O)[O-]	69907544	572156972	/nfs/dbraw/zinc/15/69/72/572156972.db2.gz	YJHDSKQPPPWGGW-UHFFFAOYSA-N	0	0	157.213	0.969	10	30		ACEERN
C=C(C[N@H+]1CCC[C@@H]1CO)C(=O)[O-]	69907689	572157368	/nfs/dbraw/zinc/15/73/68/572157368.db2.gz	PJEGOOLHHGLXJR-MRVPVSSYSA-N	0	0	185.223	0.084	10	30		ACEERN
C=C(C[N@H+]1CCCC[C@@H]1CO)C(=O)[O-]	69907685	572157080	/nfs/dbraw/zinc/15/70/80/572157080.db2.gz	QYMRGVZECCRRHH-SECBINFHSA-N	0	0	199.250	0.474	10	30		ACEERN
C=C(C[N@@H+](C)CCCOC)C(=O)[O-]	69907965	572157093	/nfs/dbraw/zinc/15/70/93/572157093.db2.gz	AXFUKPJBESJCDB-UHFFFAOYSA-N	0	0	187.239	0.596	10	30		ACEERN
C=C(C[N@@H+](C)CCOC)C(=O)[O-]	69907718	572157182	/nfs/dbraw/zinc/15/71/82/572157182.db2.gz	SRGAJDXYTOUJHP-UHFFFAOYSA-N	0	0	173.212	0.205	10	30		ACEERN
O=C[C@H]1Cc2cncn2C1	18430607	572157206	/nfs/dbraw/zinc/15/72/06/572157206.db2.gz	BHVCGHMFRHPKDC-LURJTMIESA-N	0	0	136.154	0.254	10	30		ACEERN
C=C(C[N@H+](CCC)CCO)C(=O)[O-]	69907714	572157874	/nfs/dbraw/zinc/15/78/74/572157874.db2.gz	GZHGGDMYAWLKEH-UHFFFAOYSA-N	0	0	187.239	0.332	10	30		ACEERN
C=C(C[N@H+](C)C[C@H]1CCCO1)C(=O)[O-]	69907724	572158047	/nfs/dbraw/zinc/15/80/47/572158047.db2.gz	XUPWBRKJDRQZNX-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C[N@H+]1CCC[C@@H](CO)C1)C(=O)[O-]	69907623	572157893	/nfs/dbraw/zinc/15/78/93/572157893.db2.gz	ATLQUXQUJRETPF-SECBINFHSA-N	0	0	199.250	0.332	10	30		ACEERN
C=C(C[N@H+](CC)CCOC)C(=O)[O-]	69907756	572158235	/nfs/dbraw/zinc/15/82/35/572158235.db2.gz	HZLVAXGUFUTLSC-UHFFFAOYSA-N	0	0	187.239	0.596	10	30		ACEERN
C=C(C[N@H+]1CCOC[C@@H]1CC)C(=O)[O-]	69907632	572158269	/nfs/dbraw/zinc/15/82/69/572158269.db2.gz	FYWHDNHOQFSFAG-VIFPVBQESA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H](CO)C1)C(=O)[O-]	69907622	572158295	/nfs/dbraw/zinc/15/82/95/572158295.db2.gz	ATLQUXQUJRETPF-VIFPVBQESA-N	0	0	199.250	0.332	10	30		ACEERN
C=C(C[N@@H+]1CCO[C@H](CC)C1)C(=O)[O-]	69907593	572158306	/nfs/dbraw/zinc/15/83/06/572158306.db2.gz	JIOHXACUQJDHFF-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C[N@@H+](CCO)C1CC1)C(=O)[O-]	69907821	572158368	/nfs/dbraw/zinc/15/83/68/572158368.db2.gz	KBZJLGADJMALOE-UHFFFAOYSA-N	0	0	185.223	0.084	10	30		ACEERN
C=C(CN1CC[C@@H]([NH+](C)C)C1)C(=O)[O-]	69907976	572158459	/nfs/dbraw/zinc/15/84/59/572158459.db2.gz	HCEYARLSRIJXGS-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C=C(CN1CC[C@H]([NH+](C)C)C1)C(=O)[O-]	69907977	572158588	/nfs/dbraw/zinc/15/85/88/572158588.db2.gz	HCEYARLSRIJXGS-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C=C(C[N@@H+]1CCO[C@@H](CC)C1)C(=O)[O-]	69907594	572158632	/nfs/dbraw/zinc/15/86/32/572158632.db2.gz	JIOHXACUQJDHFF-VIFPVBQESA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(C[N@H+]1CCCC[C@H]1CO)C(=O)[O-]	69907686	572158679	/nfs/dbraw/zinc/15/86/79/572158679.db2.gz	QYMRGVZECCRRHH-VIFPVBQESA-N	0	0	199.250	0.474	10	30		ACEERN
C=C(C[N@@H+](C)[C@@H](C)COC)C(=O)[O-]	69907764	572158752	/nfs/dbraw/zinc/15/87/52/572158752.db2.gz	XEAHTLFWKYTIEX-QMMMGPOBSA-N	0	0	187.239	0.594	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H]1CO)C(=O)[O-]	69907690	572159022	/nfs/dbraw/zinc/15/90/22/572159022.db2.gz	PJEGOOLHHGLXJR-QMMMGPOBSA-N	0	0	185.223	0.084	10	30		ACEERN
C#C[C@@]1(CO)CCC(C)=C[C@@H]1O	35330474	572160061	/nfs/dbraw/zinc/16/00/61/572160061.db2.gz	HDCHFRUCUKVQGK-UWVGGRQHSA-N	0	0	166.220	0.699	10	30		ACEERN
O=C[C@@H]1Cc2cc[nH]c2C1	18488626	572160270	/nfs/dbraw/zinc/16/02/70/572160270.db2.gz	ADMMNWWZKUNBTP-ZCFIWIBFSA-N	0	0	135.166	0.928	10	30		ACEERN
O=C[C@H]1Cc2cc[nH]c2C1	18488629	572160492	/nfs/dbraw/zinc/16/04/92/572160492.db2.gz	ADMMNWWZKUNBTP-LURJTMIESA-N	0	0	135.166	0.928	10	30		ACEERN
C[C@H](C#N)CN1C(=O)CCCC1=O	35328171	572160550	/nfs/dbraw/zinc/16/05/50/572160550.db2.gz	BLZYZEMPUQLHCP-SSDOTTSWSA-N	0	0	180.207	0.685	10	30		ACEERN
C/C=C/C1=CC(=O)[C@@H]2O[C@H]12	18503904	572160998	/nfs/dbraw/zinc/16/09/98/572160998.db2.gz	VUZNBCQDUFOADZ-TZIBCRCASA-N	0	0	136.150	0.839	10	30		ACEERN
Cc1ccc(/C(N)=N/O)c(N(C)C)n1	43399542	572161036	/nfs/dbraw/zinc/16/10/36/572161036.db2.gz	MCMIEIIASJDCAI-UHFFFAOYSA-N	0	0	194.238	0.551	10	30		ACEERN
CCCc1nccn1C[C@@H](C#N)NC	69964492	572162439	/nfs/dbraw/zinc/16/24/39/572162439.db2.gz	UPQZNDXVIVFHTA-SECBINFHSA-N	0	0	192.266	0.947	10	30		ACEERN
CCCc1nccn1CC/C(N)=N/O	69964166	572163406	/nfs/dbraw/zinc/16/34/06/572163406.db2.gz	XVAADCBAEOHHLD-UHFFFAOYSA-N	0	0	196.254	0.972	10	30		ACEERN
CCCc1nccn1C[C@@H](N)C#N	69964554	572163541	/nfs/dbraw/zinc/16/35/41/572163541.db2.gz	JQZKZXJCSYODIL-QMMMGPOBSA-N	0	0	178.239	0.686	10	30		ACEERN
C#CCC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1	300347362	572163917	/nfs/dbraw/zinc/16/39/17/572163917.db2.gz	FFANKPOOKWDEEV-LPEHRKFASA-N	0	0	193.246	0.239	10	30		ACEERN
CCCc1nccn1C[C@H](C#N)NC	69964493	572164368	/nfs/dbraw/zinc/16/43/68/572164368.db2.gz	UPQZNDXVIVFHTA-VIFPVBQESA-N	0	0	192.266	0.947	10	30		ACEERN
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O=c1cnc([C@H]2CO2)c[nH]1	18854994	572173218	/nfs/dbraw/zinc/17/32/18/572173218.db2.gz	WYSCBZLKQFGASN-RXMQYKEDSA-N	0	0	138.126	0.254	10	30		ACEERN
CC[C@@H](C#N)NCC[C@H](C)O	83007046	572171560	/nfs/dbraw/zinc/17/15/60/572171560.db2.gz	ZWXGUEBSMBHONZ-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
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c1cnc(C[C@H]2CO2)cn1	18859258	572172348	/nfs/dbraw/zinc/17/23/48/572172348.db2.gz	HTKPDKLJDVLKGO-ZETCQYMHSA-N	0	0	136.154	0.418	10	30		ACEERN
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C=CC[NH2+][C@]1(C(=O)[O-])CCCOC1	70016262	572172546	/nfs/dbraw/zinc/17/25/46/572172546.db2.gz	KXAUOLPTFVVNSP-SECBINFHSA-N	0	0	185.223	0.396	10	30		ACEERN
CC[C@H](C#N)NCC[C@@H](C)O	83007043	572172698	/nfs/dbraw/zinc/17/26/98/572172698.db2.gz	ZWXGUEBSMBHONZ-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
C=CCN[C@]1(C(=O)OC)CCCOC1	70016271	572172645	/nfs/dbraw/zinc/17/26/45/572172645.db2.gz	JXTXSEOXJLKRCN-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
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O=c1ccc([C@H]2CO2)c[nH]1	18854935	572172829	/nfs/dbraw/zinc/17/28/29/572172829.db2.gz	VKSYBRVYCHTSAA-ZCFIWIBFSA-N	0	0	137.138	0.859	10	30		ACEERN
CN(C/C(N)=N/O)CC(F)(F)F	37664699	572172906	/nfs/dbraw/zinc/17/29/06/572172906.db2.gz	LUPNRZIWVMTYHB-UHFFFAOYSA-N	0	0	185.149	0.227	10	30		ACEERN
Oc1cncc([C@H]2CO2)c1	18899446	572173671	/nfs/dbraw/zinc/17/36/71/572173671.db2.gz	PEOBPOASFCGBBW-SSDOTTSWSA-N	0	0	137.138	0.859	10	30		ACEERN
N#C[C@@]1(NCCCO)CCCOC1	70015931	572173173	/nfs/dbraw/zinc/17/31/73/572173173.db2.gz	VAKPGNJQEYNRHI-VIFPVBQESA-N	0	0	184.239	0.031	10	30		ACEERN
Cc1cnc([C@@H]2CO2)cn1	18855275	572173366	/nfs/dbraw/zinc/17/33/66/572173366.db2.gz	ZVEWIDKHRVKIIZ-ZETCQYMHSA-N	0	0	136.154	0.856	10	30		ACEERN
COCCN[C@]1(C#N)CCCOC1	70015911	572173386	/nfs/dbraw/zinc/17/33/86/572173386.db2.gz	FVBYEBYTELQQQB-VIFPVBQESA-N	0	0	184.239	0.295	10	30		ACEERN
Oc1cncc([C@@H]2CO2)c1	18899445	572173391	/nfs/dbraw/zinc/17/33/91/572173391.db2.gz	PEOBPOASFCGBBW-ZETCQYMHSA-N	0	0	137.138	0.859	10	30		ACEERN
O=c1cnc([C@@H]2CO2)c[nH]1	18854992	572173682	/nfs/dbraw/zinc/17/36/82/572173682.db2.gz	WYSCBZLKQFGASN-YFKPBYRVSA-N	0	0	138.126	0.254	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCCOC1	70016264	572173469	/nfs/dbraw/zinc/17/34/69/572173469.db2.gz	KXAUOLPTFVVNSP-VIFPVBQESA-N	0	0	185.223	0.396	10	30		ACEERN
O=c1cc([C@H]2CO2)cc[nH]1	18899462	572173648	/nfs/dbraw/zinc/17/36/48/572173648.db2.gz	WHUAVAOGQOUGFL-ZCFIWIBFSA-N	0	0	137.138	0.859	10	30		ACEERN
C=CC[C@@H](O)C[C@@H](O)C=C	221342656	572173863	/nfs/dbraw/zinc/17/38/63/572173863.db2.gz	OPYWZGSRILGKJL-JGVFFNPUSA-N	0	0	142.198	0.860	10	30		ACEERN
CC[C@H](O)CN(CC#N)CC#N	37693542	572174160	/nfs/dbraw/zinc/17/41/60/572174160.db2.gz	MXOGHNMPQSVUKP-QMMMGPOBSA-N	0	0	167.212	0.106	10	30		ACEERN
C=CCN(CCO)c1ccncn1	220191130	572174232	/nfs/dbraw/zinc/17/42/32/572174232.db2.gz	VCFANLNKQLAZOF-UHFFFAOYSA-N	0	0	179.223	0.461	10	30		ACEERN
CCOCCN1C[C@@H](C#N)CC1=O	70051484	572174255	/nfs/dbraw/zinc/17/42/55/572174255.db2.gz	BOASAWQPGUCEJO-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
COCCCCN1C[C@H](C#N)CC1=O	70051797	572174266	/nfs/dbraw/zinc/17/42/66/572174266.db2.gz	NCAGTSNHEGQOSO-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
CCOC[C@H](C)N1C[C@H](C#N)CC1=O	70051860	572174901	/nfs/dbraw/zinc/17/49/01/572174901.db2.gz	RCHUPLYPXZWTJK-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H](C)CN1C[C@@H](C#N)CC1=O	70051813	572174490	/nfs/dbraw/zinc/17/44/90/572174490.db2.gz	HRNGPGXVTJTIBL-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
C[C@H]1C[C@H]1N1C[C@H](C#N)CC1=O	70051686	572174598	/nfs/dbraw/zinc/17/45/98/572174598.db2.gz	XLNOSZBQBTZQHX-BIIVOSGPSA-N	0	0	164.208	0.767	10	30		ACEERN
COC[C@H](C)CN1C[C@@H](C#N)CC1=O	70051817	572174868	/nfs/dbraw/zinc/17/48/68/572174868.db2.gz	HRNGPGXVTJTIBL-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
N#C[C@@H](N)C[NH+](CC1CC1)CC1CC1	70064476	572174979	/nfs/dbraw/zinc/17/49/79/572174979.db2.gz	MXGQIIWOFRBWNF-LLVKDONJSA-N	0	0	193.294	0.959	10	30		ACEERN
N/C(=[NH+]\O)N(CC1CC1)CC1CC1	70064595	572175090	/nfs/dbraw/zinc/17/50/90/572175090.db2.gz	UKAISUPOVOOYSO-UHFFFAOYSA-N	0	0	183.255	0.812	10	30		ACEERN
CCOC[C@@H](C)N1C[C@H](C#N)CC1=O	70051857	572175106	/nfs/dbraw/zinc/17/51/06/572175106.db2.gz	RCHUPLYPXZWTJK-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H](C)CN1C[C@H](C#N)CC1=O	70051803	572175186	/nfs/dbraw/zinc/17/51/86/572175186.db2.gz	HRNGPGXVTJTIBL-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
COCCCCN1C[C@@H](C#N)CC1=O	70051800	572175249	/nfs/dbraw/zinc/17/52/49/572175249.db2.gz	NCAGTSNHEGQOSO-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
N/C(C[NH+](CC1CC1)CC1CC1)=N\O	70064295	572175302	/nfs/dbraw/zinc/17/53/02/572175302.db2.gz	DGHOWFKXOGYBMC-UHFFFAOYSA-N	0	0	197.282	0.855	10	30		ACEERN
CC[C@@H](O)CN(CC#N)CC#N	37693543	572175325	/nfs/dbraw/zinc/17/53/25/572175325.db2.gz	MXOGHNMPQSVUKP-MRVPVSSYSA-N	0	0	167.212	0.106	10	30		ACEERN
COC[C@H](C)CN1C[C@H](C#N)CC1=O	70051810	572175346	/nfs/dbraw/zinc/17/53/46/572175346.db2.gz	HRNGPGXVTJTIBL-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
CCOC[C@@H](C)N1C[C@@H](C#N)CC1=O	70051863	572175351	/nfs/dbraw/zinc/17/53/51/572175351.db2.gz	RCHUPLYPXZWTJK-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CC1=C(CO)C(=O)CC1	19048646	572175435	/nfs/dbraw/zinc/17/54/35/572175435.db2.gz	AMYDAYTXOCJJCL-UHFFFAOYSA-N	0	0	138.166	0.824	10	30		ACEERN
CN[C@@H](C#N)COCCCSC	402366046	572175783	/nfs/dbraw/zinc/17/57/83/572175783.db2.gz	QUUKPZYDAQBRJE-QMMMGPOBSA-N	0	0	188.296	0.868	10	30		ACEERN
C[C@H]1C[C@@H]1N1C[C@H](C#N)CC1=O	70051682	572175905	/nfs/dbraw/zinc/17/59/05/572175905.db2.gz	XLNOSZBQBTZQHX-FXQIFTODSA-N	0	0	164.208	0.767	10	30		ACEERN
CCOCCN1C[C@H](C#N)CC1=O	70051483	572175956	/nfs/dbraw/zinc/17/59/56/572175956.db2.gz	BOASAWQPGUCEJO-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
N#C[C@H](N)C[NH+](CC1CC1)CC1CC1	70064477	572176086	/nfs/dbraw/zinc/17/60/86/572176086.db2.gz	MXGQIIWOFRBWNF-NSHDSACASA-N	0	0	193.294	0.959	10	30		ACEERN
C#CC1=C(CO)C(=O)CC1	19049076	572176188	/nfs/dbraw/zinc/17/61/88/572176188.db2.gz	OKVGRCAIHNGSOR-UHFFFAOYSA-N	0	0	136.150	0.271	10	30		ACEERN
CCOC[C@H](C)N1C[C@@H](C#N)CC1=O	70051865	572176220	/nfs/dbraw/zinc/17/62/20/572176220.db2.gz	RCHUPLYPXZWTJK-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CC(C)(O)CN(CC#N)CC#N	37693554	572176327	/nfs/dbraw/zinc/17/63/27/572176327.db2.gz	YZCCVUKRXUDATL-UHFFFAOYSA-N	0	0	167.212	0.106	10	30		ACEERN
COC1=C(OC)C(=O)CC1	19047897	572176388	/nfs/dbraw/zinc/17/63/88/572176388.db2.gz	DGDADQVRKKLSRG-UHFFFAOYSA-N	0	0	142.154	0.854	10	30		ACEERN
C=C[C@H](C)NC(=O)CC[C@H](C)O	229282769	572176482	/nfs/dbraw/zinc/17/64/82/572176482.db2.gz	AYRWTQZJYFOQIS-YUMQZZPRSA-N	0	0	171.240	0.838	10	30		ACEERN
COc1cc(CNCC#N)nn1C	300963049	572176765	/nfs/dbraw/zinc/17/67/65/572176765.db2.gz	OAFQDKRABUYCME-UHFFFAOYSA-N	0	0	180.211	0.042	10	30		ACEERN
C=C(C)CN(CC)C(=O)C(=O)OCC	37714032	572177370	/nfs/dbraw/zinc/17/73/70/572177370.db2.gz	YEQKTXQXKLOJGK-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
COc1cc([C@](C)(N)CC#N)on1	84336024	572177726	/nfs/dbraw/zinc/17/77/26/572177726.db2.gz	YDDUACINTWAFPU-MRVPVSSYSA-N	0	0	181.195	0.771	10	30		ACEERN
C=CCN(C)c1nc(C)ncc1CO	300960860	572177883	/nfs/dbraw/zinc/17/78/83/572177883.db2.gz	VJWXNDPJIBFLHR-UHFFFAOYSA-N	0	0	193.250	0.900	10	30		ACEERN
Cc1ccnn1C[C@H]1CO1	19139517	572178020	/nfs/dbraw/zinc/17/80/20/572178020.db2.gz	FRBHMQCMCYRVEX-ZETCQYMHSA-N	0	0	138.170	0.590	10	30		ACEERN
CN[C@H](C#N)COCCCSC	402366044	572178164	/nfs/dbraw/zinc/17/81/64/572178164.db2.gz	QUUKPZYDAQBRJE-MRVPVSSYSA-N	0	0	188.296	0.868	10	30		ACEERN
CCC(=O)[C@H](C)N(CC#N)CC#N	82947259	572179468	/nfs/dbraw/zinc/17/94/68/572179468.db2.gz	SUOKKMBGFKWWKN-QMMMGPOBSA-N	0	0	179.223	0.703	10	30		ACEERN
Cc1ccnn1C[C@@H]1CO1	19139514	572179576	/nfs/dbraw/zinc/17/95/76/572179576.db2.gz	FRBHMQCMCYRVEX-SSDOTTSWSA-N	0	0	138.170	0.590	10	30		ACEERN
C=C([C@@H](NN)[C@@H](C)OC)C(F)(F)F	388666890	572179730	/nfs/dbraw/zinc/17/97/30/572179730.db2.gz	WVOAERIZGSQLRG-PHDIDXHHSA-N	0	0	198.188	0.972	10	30		ACEERN
CC(C)N(N)CCC#N	19168750	572179896	/nfs/dbraw/zinc/17/98/96/572179896.db2.gz	ZHVKHIASMJZTAH-UHFFFAOYSA-N	0	0	127.191	0.484	10	30		ACEERN
CCCCS(=O)(=O)NCC#N	37714360	572180135	/nfs/dbraw/zinc/18/01/35/572180135.db2.gz	NNKHWVJXCNZZQB-UHFFFAOYSA-N	0	0	176.241	0.229	10	30		ACEERN
C=C([C@@H](NN)[C@H](C)OC)C(F)(F)F	388666889	572180192	/nfs/dbraw/zinc/18/01/92/572180192.db2.gz	WVOAERIZGSQLRG-NTSWFWBYSA-N	0	0	198.188	0.972	10	30		ACEERN
CCN(CC#N)Cc1ncon1	687790243	572180367	/nfs/dbraw/zinc/18/03/67/572180367.db2.gz	XNBBATGHCQLMMP-UHFFFAOYSA-N	0	0	166.184	0.415	10	30		ACEERN
CC[C@H](O)CCNC(=O)CCS	234076234	572180506	/nfs/dbraw/zinc/18/05/06/572180506.db2.gz	NBKSZZGYASYHDS-ZETCQYMHSA-N	0	0	191.296	0.584	10	30		ACEERN
CCC[NH+]1CCC(N)(C#N)CC1	19256228	572181162	/nfs/dbraw/zinc/18/11/62/572181162.db2.gz	PZHVJOASLUENNR-UHFFFAOYSA-N	0	0	167.256	0.713	10	30		ACEERN
CC(C)[NH+]1CCC(N)(C#N)CC1	19259022	572181229	/nfs/dbraw/zinc/18/12/29/572181229.db2.gz	IKIKHEXRWXJMSC-UHFFFAOYSA-N	0	0	167.256	0.712	10	30		ACEERN
N#Cc1c[nH]c(C#N)n1	112932677	572181476	/nfs/dbraw/zinc/18/14/76/572181476.db2.gz	UZCKLQXZEPNEKR-UHFFFAOYSA-N	0	0	118.099	0.153	10	30		ACEERN
CCC(=O)[C@@H](C)N(CC#N)CC#N	82947258	572182348	/nfs/dbraw/zinc/18/23/48/572182348.db2.gz	SUOKKMBGFKWWKN-MRVPVSSYSA-N	0	0	179.223	0.703	10	30		ACEERN
CN[C@](C)(C#N)CN1CCC[C@H](F)C1	689404784	572182514	/nfs/dbraw/zinc/18/25/14/572182514.db2.gz	DWAXHJXLRJHHOS-VHSXEESVSA-N	0	0	199.273	0.922	10	30		ACEERN
O=c1ccccn1C[C@H]1CO1	19258978	572182516	/nfs/dbraw/zinc/18/25/16/572182516.db2.gz	USIISDUNXIIQCL-ZETCQYMHSA-N	0	0	151.165	0.247	10	30		ACEERN
NN=Cc1cnn2ccccc12	379338865	572183455	/nfs/dbraw/zinc/18/34/55/572183455.db2.gz	RDBIQWQJTBAXSF-UHFFFAOYSA-N	0	0	160.180	0.627	10	30		ACEERN
CC[C@H](CC1CC1)NC(N)N=N	82955976	572183465	/nfs/dbraw/zinc/18/34/65/572183465.db2.gz	PJWMGDGDWHRGOB-SSDOTTSWSA-N	0	0	170.260	0.343	10	30		ACEERN
CC(C)CN(C(C)C)C(N)N=N	82955326	572183567	/nfs/dbraw/zinc/18/35/67/572183567.db2.gz	YNNYMBPLWFJONM-UHFFFAOYSA-N	0	0	172.276	0.541	10	30		ACEERN
[NH3+][C@H](CS)c1nnc2n1CCCC2	687790623	572183568	/nfs/dbraw/zinc/18/35/68/572183568.db2.gz	LQCNZIXGJRXJIX-ZCFIWIBFSA-N	0	0	198.295	0.544	10	30		ACEERN
CC(C)CCC[C@@H](C)NC(N)N=N	82955757	572183597	/nfs/dbraw/zinc/18/35/97/572183597.db2.gz	UUHFUMNASOSQSI-MRVPVSSYSA-N	0	0	186.303	0.979	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCC[C@@H](F)C1	689404786	572183941	/nfs/dbraw/zinc/18/39/41/572183941.db2.gz	DWAXHJXLRJHHOS-ZJUUUORDSA-N	0	0	199.273	0.922	10	30		ACEERN
CNN=Cc1c(C)nn(C)c1C	379336697	572184017	/nfs/dbraw/zinc/18/40/17/572184017.db2.gz	SANSPLGWEHNIDO-UHFFFAOYSA-N	0	0	166.228	0.590	10	30		ACEERN
C[C@@H](C#N)CN1CCOC[C@H]1C	35775934	572184093	/nfs/dbraw/zinc/18/40/93/572184093.db2.gz	POWNFVYQUXPNLV-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H]1COCCN1C[C@@H](C)C#N	35775937	572184139	/nfs/dbraw/zinc/18/41/39/572184139.db2.gz	POWNFVYQUXPNLV-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
Cn1nc(N)cc1C#Cc1cccnc1	112937139	572184223	/nfs/dbraw/zinc/18/42/23/572184223.db2.gz	FEODBLIFQAGFLF-UHFFFAOYSA-N	0	0	198.229	0.797	10	30		ACEERN
N=NC(N)N(CC1CC1)CC1CC1	82955993	572184268	/nfs/dbraw/zinc/18/42/68/572184268.db2.gz	ZRAAZYLAFCAIAF-UHFFFAOYSA-N	0	0	182.271	0.297	10	30		ACEERN
Cc1cc(C=NNC(N)=S)ccn1	379339435	572184297	/nfs/dbraw/zinc/18/42/97/572184297.db2.gz	SOZGSADXWDKFRM-UHFFFAOYSA-N	0	0	194.263	0.557	10	30		ACEERN
[NH3+][C@@H](CS)c1nnc2n1CCCC2	687790622	572184328	/nfs/dbraw/zinc/18/43/28/572184328.db2.gz	LQCNZIXGJRXJIX-LURJTMIESA-N	0	0	198.295	0.544	10	30		ACEERN
CC(C)C[C@H](C)N(C)C(N)N=N	82955323	572184341	/nfs/dbraw/zinc/18/43/41/572184341.db2.gz	JMSMQPIUNUSVTQ-ZETCQYMHSA-N	0	0	172.276	0.541	10	30		ACEERN
C=CCN1C(=O)CNC(=O)[C@@H]1CCC	82958808	572184346	/nfs/dbraw/zinc/18/43/46/572184346.db2.gz	NDIAPTDAWZRDKD-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C#CCCCC(=O)NCCOC	112937000	572184407	/nfs/dbraw/zinc/18/44/07/572184407.db2.gz	CTOYVUVRPQBVHV-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
CCCCC[C@H](C)NC(N)N=N	82955760	572184440	/nfs/dbraw/zinc/18/44/40/572184440.db2.gz	XZABKBRIQWSBRO-ZETCQYMHSA-N	0	0	172.276	0.733	10	30		ACEERN
C=CCN1C(=O)CNC(=O)[C@H]1CCC	82958807	572184445	/nfs/dbraw/zinc/18/44/45/572184445.db2.gz	NDIAPTDAWZRDKD-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C[C@@H](CCc1ccco1)NC(N)N=N	82955748	572184570	/nfs/dbraw/zinc/18/45/70/572184570.db2.gz	XIKCBHXXYZKFQZ-ZETCQYMHSA-N	0	0	196.254	0.379	10	30		ACEERN
CC(C)(C)OC(=O)[C@@H](N)CCS	37737456	572184709	/nfs/dbraw/zinc/18/47/09/572184709.db2.gz	CSQRAQPDBWIKAJ-LURJTMIESA-N	0	0	191.296	0.975	10	30		ACEERN
CCCC=NNO	725327332	572184777	/nfs/dbraw/zinc/18/47/77/572184777.db2.gz	CQHZLBJEUNDTHC-UHFFFAOYSA-N	0	0	102.137	0.751	10	30		ACEERN
C#CCC[NH2+]CC(=O)NC(C)C	70159650	572184853	/nfs/dbraw/zinc/18/48/53/572184853.db2.gz	WFARAYFRHFWNSW-UHFFFAOYSA-N	0	0	168.240	0.124	10	30		ACEERN
CC[C@H](C)OC(=O)[C@@H](N)CCS	37737454	572184861	/nfs/dbraw/zinc/18/48/61/572184861.db2.gz	XILUZSSCJVLNFT-BQBZGAKWSA-N	0	0	191.296	0.975	10	30		ACEERN
CCC(CC)[C@@H](C)NC(N)N=N	82955953	572185155	/nfs/dbraw/zinc/18/51/55/572185155.db2.gz	OZIUFPRLPAEWQY-ZCFIWIBFSA-N	0	0	172.276	0.589	10	30		ACEERN
N=NC(N)N(CC(F)(F)F)C1CC1	82955348	572185004	/nfs/dbraw/zinc/18/50/04/572185004.db2.gz	OSMBJHXLTJOIQO-UHFFFAOYSA-N	0	0	196.176	0.202	10	30		ACEERN
CCCCC[C@@H](C)NC(N)N=N	82955759	572185051	/nfs/dbraw/zinc/18/50/51/572185051.db2.gz	XZABKBRIQWSBRO-SSDOTTSWSA-N	0	0	172.276	0.733	10	30		ACEERN
C[C@H]1CC[C@H](NC(N)N=N)C[C@@H]1C	82956058	572185142	/nfs/dbraw/zinc/18/51/42/572185142.db2.gz	WQLYJXJFFNKQAU-FXQIFTODSA-N	0	0	184.287	0.589	10	30		ACEERN
CC(C)CCC[C@H](C)NC(N)N=N	82955758	572185294	/nfs/dbraw/zinc/18/52/94/572185294.db2.gz	UUHFUMNASOSQSI-QMMMGPOBSA-N	0	0	186.303	0.979	10	30		ACEERN
C[C@@H]1CC(NC(N)N=N)C[C@H](C)C1	82956054	572185333	/nfs/dbraw/zinc/18/53/33/572185333.db2.gz	BUYFAYFJPOJNPZ-DHBOJHSNSA-N	0	0	184.287	0.589	10	30		ACEERN
C=C[C@H](NOCC(=C)C)C(=O)OC	400992638	572185420	/nfs/dbraw/zinc/18/54/20/572185420.db2.gz	QRDKAHOVXYPUOF-QMMMGPOBSA-N	0	0	185.223	0.811	10	30		ACEERN
C=C(Br)[C@@H](O)[C@H](C)O	35837264	572185442	/nfs/dbraw/zinc/18/54/42/572185442.db2.gz	RLFABOQJYANBIJ-CRCLSJGQSA-N	0	0	181.029	0.637	10	30		ACEERN
N=NC(N)N(CC1CC1)C1CC1	82956033	572185588	/nfs/dbraw/zinc/18/55/88/572185588.db2.gz	LNNMZKFOKIPSBV-UHFFFAOYSA-N	0	0	168.244	0.049	10	30		ACEERN
N#CC1(C#N)[C@H]2CCC(=O)[C@H]21	35854876	572185703	/nfs/dbraw/zinc/18/57/03/572185703.db2.gz	UKYLUQHTQXXXAJ-FSPLSTOPSA-N	0	0	146.149	0.629	10	30		ACEERN
C[C@H](CCc1ccco1)NC(N)N=N	82955749	572185732	/nfs/dbraw/zinc/18/57/32/572185732.db2.gz	XIKCBHXXYZKFQZ-SSDOTTSWSA-N	0	0	196.254	0.379	10	30		ACEERN
CC(C)N(CC(F)(F)F)C(N)N=N	82955350	572185636	/nfs/dbraw/zinc/18/56/36/572185636.db2.gz	UPXDCXINOQIDPO-UHFFFAOYSA-N	0	0	198.192	0.448	10	30		ACEERN
C=CC[NH2+][C@@H]1C=C[C@H](C(=O)[O-])C1	393348847	572185891	/nfs/dbraw/zinc/18/58/91/572185891.db2.gz	MHUPNMSWDMYYTA-JGVFFNPUSA-N	0	0	167.208	0.791	10	30		ACEERN
OCCC[C@@H](S)CS	35822556	572185955	/nfs/dbraw/zinc/18/59/55/572185955.db2.gz	NTNQFPWYNCBSAC-RXMQYKEDSA-N	0	0	152.284	0.987	10	30		ACEERN
COC(=O)[C@@H]1[C@H]2C(=O)C=C[C@H]21	35803393	572186208	/nfs/dbraw/zinc/18/62/08/572186208.db2.gz	KRZJIMWVVHBTIE-QXRNQMCJSA-N	0	0	152.149	0.161	10	30		ACEERN
CC(C)Oc1ccc(/C(N)=N/O)cn1	19483740	572186250	/nfs/dbraw/zinc/18/62/50/572186250.db2.gz	YHWTWKPJWITIQP-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
C#C/C(C)=C/[C@@H](CO)[C@@H](O)CC	393349257	572186256	/nfs/dbraw/zinc/18/62/56/572186256.db2.gz	NNBYQZOLMFGAOM-OKJFYCPLSA-N	0	0	168.236	0.945	10	30		ACEERN
COCCCOCCC/C(N)=N/O	37747412	572186357	/nfs/dbraw/zinc/18/63/57/572186357.db2.gz	JUHFDGQOIMMGPU-UHFFFAOYSA-N	0	0	190.243	0.566	10	30		ACEERN
C=CC[NH2+][C@@H]1C=C[C@@H](C(=O)[O-])C1	393348844	572186362	/nfs/dbraw/zinc/18/63/62/572186362.db2.gz	MHUPNMSWDMYYTA-HTQZYQBOSA-N	0	0	167.208	0.791	10	30		ACEERN
COc1cccc(C(=O)NO)c1N	35881967	572186494	/nfs/dbraw/zinc/18/64/94/572186494.db2.gz	PKCTXXATBLPGLR-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
N#CC1(C#N)[C@H]2C(=O)CC[C@H]21	35854875	572186707	/nfs/dbraw/zinc/18/67/07/572186707.db2.gz	UKYLUQHTQXXXAJ-IYSWYEEDSA-N	0	0	146.149	0.629	10	30		ACEERN
C=CC[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1	393348848	572186834	/nfs/dbraw/zinc/18/68/34/572186834.db2.gz	MHUPNMSWDMYYTA-SFYZADRCSA-N	0	0	167.208	0.791	10	30		ACEERN
OCCC[C@H](S)CS	35822555	572186943	/nfs/dbraw/zinc/18/69/43/572186943.db2.gz	NTNQFPWYNCBSAC-YFKPBYRVSA-N	0	0	152.284	0.987	10	30		ACEERN
C=CC[C@@H](C(=O)OC)[C@H](C)NC(C)=O	213916736	572187011	/nfs/dbraw/zinc/18/70/11/572187011.db2.gz	ROSPLRABLLZZEY-IONNQARKSA-N	0	0	199.250	0.876	10	30		ACEERN
CCOc1ccc(/C(N)=N/O)cn1	19518135	572187766	/nfs/dbraw/zinc/18/77/66/572187766.db2.gz	WKTGEMNZPROOFJ-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
CC(=O)c1cnc(C#N)c(C#N)n1	140830197	572189029	/nfs/dbraw/zinc/18/90/29/572189029.db2.gz	VKQXILVTMYISLM-UHFFFAOYSA-N	0	0	172.147	0.423	10	30		ACEERN
C=C(Cl)CNCCS(C)(=O)=O	37750500	572187932	/nfs/dbraw/zinc/18/79/32/572187932.db2.gz	NREORFOPPFHXMI-UHFFFAOYSA-N	0	0	197.687	0.373	10	30		ACEERN
CN(C)C(=O)CN1CCC(=NO)CC1	19518102	572188036	/nfs/dbraw/zinc/18/80/36/572188036.db2.gz	NAOPTQSRSIESRW-UHFFFAOYSA-N	0	0	199.254	0.001	10	30		ACEERN
C=CC[N@@H+](CCO)[C@H](C)CC(=O)[O-]	220209989	572188064	/nfs/dbraw/zinc/18/80/64/572188064.db2.gz	PDNZVBCNVZPPGK-MRVPVSSYSA-N	0	0	187.239	0.330	10	30		ACEERN
O=C[C@H]1CCCN1C(=O)[C@H]1CCCO1	19678920	572188822	/nfs/dbraw/zinc/18/88/22/572188822.db2.gz	KCZLIVHTDCJJCM-RKDXNWHRSA-N	0	0	197.234	0.355	10	30		ACEERN
C=C[C@H](C)O[N-]C(=O)[C@@]1(C)CCC[NH2+]1	400999786	572188216	/nfs/dbraw/zinc/18/82/16/572188216.db2.gz	UVNRPNVTFVIQJI-WCBMZHEXSA-N	0	0	198.266	0.751	10	30		ACEERN
C=CCN(CCO)[C@H](C)C#N	220210174	572188243	/nfs/dbraw/zinc/18/82/43/572188243.db2.gz	PDPWBUPBZQJMDV-MRVPVSSYSA-N	0	0	154.213	0.379	10	30		ACEERN
CC(C)Oc1ncccc1/C(N)=N/O	19519081	572188297	/nfs/dbraw/zinc/18/82/97/572188297.db2.gz	IGZNNSQJJVKPLI-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
C#C/C(C)=C\[C@@H](CO)[C@@H](O)CC	393349263	572188329	/nfs/dbraw/zinc/18/83/29/572188329.db2.gz	NNBYQZOLMFGAOM-RASWUEQRSA-N	0	0	168.236	0.945	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCCC[C@H]1CO	35993932	572188851	/nfs/dbraw/zinc/18/88/51/572188851.db2.gz	VTENPZHMPLQAAK-DTWKUNHWSA-N	0	0	196.250	0.425	10	30		ACEERN
N#C[C@@H]1CNCc2cccn21	112972816	572188679	/nfs/dbraw/zinc/18/86/79/572188679.db2.gz	MLXMKCUDIRFRQY-MRVPVSSYSA-N	0	0	147.181	0.656	10	30		ACEERN
C=C[C@@H](C)O[N-]C(=O)[C@]1(C)CCC[NH2+]1	400999779	572188700	/nfs/dbraw/zinc/18/87/00/572188700.db2.gz	UVNRPNVTFVIQJI-SCZZXKLOSA-N	0	0	198.266	0.751	10	30		ACEERN
O=C[C@@H]1CCCN1C(=O)[C@H]1CCCO1	19678918	572188730	/nfs/dbraw/zinc/18/87/30/572188730.db2.gz	KCZLIVHTDCJJCM-DTWKUNHWSA-N	0	0	197.234	0.355	10	30		ACEERN
CCc1noc([C@H](N)CS)n1	687792292	572188756	/nfs/dbraw/zinc/18/87/56/572188756.db2.gz	UUJAVQPZQTUMBC-SCSAIBSYSA-N	0	0	173.241	0.562	10	30		ACEERN
C#CCC[C@@H](O)[C@@](C)(O)CC	234082838	572188862	/nfs/dbraw/zinc/18/88/62/572188862.db2.gz	UNXXWOHZUJIONB-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
C/C=C\C(=O)c1nc(C(N)=O)c(C)o1	214613119	572188906	/nfs/dbraw/zinc/18/89/06/572188906.db2.gz	WINYTXCLTYOYOP-ARJAWSKDSA-N	0	0	194.190	0.841	10	30		ACEERN
O=C[C@H]1CCCN(C(=O)C2CC2)C1	19678504	572188957	/nfs/dbraw/zinc/18/89/57/572188957.db2.gz	AILBMIDEFANENC-QMMMGPOBSA-N	0	0	181.235	0.834	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H](O)CC	393350025	572189031	/nfs/dbraw/zinc/18/90/31/572189031.db2.gz	UWNPLWASAKPXTH-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCCC[C@@H](O)C(=O)OC	214002035	572189173	/nfs/dbraw/zinc/18/91/73/572189173.db2.gz	OYYVAFIUFYBJRB-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C#CC[C@@H](O)[C@@](C)(O)CC	234082683	572189883	/nfs/dbraw/zinc/18/98/83/572189883.db2.gz	ORUVFAAGGDITQA-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
C=C(Br)[C@H](O)CO	35940024	572189729	/nfs/dbraw/zinc/18/97/29/572189729.db2.gz	VLMHZGCIQCEMND-SCSAIBSYSA-N	0	0	167.002	0.248	10	30		ACEERN
C=CC[NH2+]CC(=O)[N-]OC(C)C	393349392	572189831	/nfs/dbraw/zinc/18/98/31/572189831.db2.gz	MYQKDWSWOAWCSN-UHFFFAOYSA-N	0	0	172.228	0.218	10	30		ACEERN
[N-]=[N+]=Nc1nonc1-c1noc(N)n1	36031899	572189870	/nfs/dbraw/zinc/18/98/70/572189870.db2.gz	JWUVFLOSDRPXQI-UHFFFAOYSA-N	0	0	194.114	0.644	10	30		ACEERN
CC#CC(=O)N(C)[C@@H](CO)C(C)(C)C	689292776	572190080	/nfs/dbraw/zinc/19/00/80/572190080.db2.gz	CUNXIYPRSZORQK-VIFPVBQESA-N	0	0	197.278	0.875	10	30		ACEERN
CCc1noc([C@@H](N)CS)n1	687792291	572189974	/nfs/dbraw/zinc/18/99/74/572189974.db2.gz	UUJAVQPZQTUMBC-BYPYZUCNSA-N	0	0	173.241	0.562	10	30		ACEERN
CC#CC[C@@H](O)[C@@](C)(O)CC	234082698	572190002	/nfs/dbraw/zinc/19/00/02/572190002.db2.gz	UBTHXPASGJVDDT-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
CCCCS(=O)(=O)N(C)CC=O	19679421	572190066	/nfs/dbraw/zinc/19/00/66/572190066.db2.gz	WIJCENRYAPJXNS-UHFFFAOYSA-N	0	0	193.268	0.247	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCC	393349816	572190077	/nfs/dbraw/zinc/19/00/77/572190077.db2.gz	PGUHMXSOWYTTAR-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C=CCOS(=O)(=O)OCC=C	112970978	572190953	/nfs/dbraw/zinc/19/09/53/572190953.db2.gz	KVVXFPNTQJIKNH-UHFFFAOYSA-N	0	0	178.209	0.636	10	30		ACEERN
C#CCN(CC#N)C[C@@H](C)CO	393349844	572190389	/nfs/dbraw/zinc/19/03/89/572190389.db2.gz	PKEBVFVUGFLPMB-SECBINFHSA-N	0	0	166.224	0.074	10	30		ACEERN
O=C[C@@H]1CCCN(C(=O)C2CC2)C1	19678502	572190614	/nfs/dbraw/zinc/19/06/14/572190614.db2.gz	AILBMIDEFANENC-MRVPVSSYSA-N	0	0	181.235	0.834	10	30		ACEERN
O=C[C@H]1CCCN1C(=O)[C@@H]1CCCO1	19678916	572190971	/nfs/dbraw/zinc/19/09/71/572190971.db2.gz	KCZLIVHTDCJJCM-BDAKNGLRSA-N	0	0	197.234	0.355	10	30		ACEERN
C#CCN(CC#N)C[C@H](C)CO	393349847	572190786	/nfs/dbraw/zinc/19/07/86/572190786.db2.gz	PKEBVFVUGFLPMB-VIFPVBQESA-N	0	0	166.224	0.074	10	30		ACEERN
C#CCN[C@](CC)(C(=O)OC)C1CC1	83057875	572190889	/nfs/dbraw/zinc/19/08/89/572190889.db2.gz	HDHZQWCRLZLCNZ-NSHDSACASA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[NH2+][C@@](CC)(C(=O)[O-])C1CC1	83057869	572190935	/nfs/dbraw/zinc/19/09/35/572190935.db2.gz	FKZVRKNNFPPVMN-SNVBAGLBSA-N	0	0	181.235	0.853	10	30		ACEERN
NC(=NO)c1nc(C(F)(F)F)c[nH]1	112971386	572191096	/nfs/dbraw/zinc/19/10/96/572191096.db2.gz	YFNWQDYZFDVDIR-UHFFFAOYSA-N	0	0	194.116	0.523	10	30		ACEERN
CC[C@@](C#N)(NCCO)C1CC1	83057716	572191097	/nfs/dbraw/zinc/19/10/97/572191097.db2.gz	FYQGOKCQQZTIBZ-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCO1	19678914	572191161	/nfs/dbraw/zinc/19/11/61/572191161.db2.gz	KCZLIVHTDCJJCM-IUCAKERBSA-N	0	0	197.234	0.355	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H](O)CC	393350026	572191351	/nfs/dbraw/zinc/19/13/51/572191351.db2.gz	UWNPLWASAKPXTH-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCC	393349814	572191353	/nfs/dbraw/zinc/19/13/53/572191353.db2.gz	PGUHMXSOWYTTAR-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
CC[C@](C#N)(NCCO)C1CC1	83057711	572191458	/nfs/dbraw/zinc/19/14/58/572191458.db2.gz	FYQGOKCQQZTIBZ-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
CN(CC=O)C(=O)C1CC1	19679300	572191466	/nfs/dbraw/zinc/19/14/66/572191466.db2.gz	PRNGXXCJDWNZSA-UHFFFAOYSA-N	0	0	141.170	0.054	10	30		ACEERN
CCC(=O)N1CCC(C=O)CC1	19678291	572191488	/nfs/dbraw/zinc/19/14/88/572191488.db2.gz	XOHSPUMTGJYCCP-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
CCC(=O)N(C)CC=O	19679294	572191656	/nfs/dbraw/zinc/19/16/56/572191656.db2.gz	OWZJMYYBZWHKPA-UHFFFAOYSA-N	0	0	129.159	0.054	10	30		ACEERN
C#CCN[C@@](CC)(C(=O)OC)C1CC1	83057873	572191667	/nfs/dbraw/zinc/19/16/67/572191667.db2.gz	HDHZQWCRLZLCNZ-LLVKDONJSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CC(=O)N(C)[C@H](CO)C(C)(C)C	689292775	572191893	/nfs/dbraw/zinc/19/18/93/572191893.db2.gz	CUNXIYPRSZORQK-SECBINFHSA-N	0	0	197.278	0.875	10	30		ACEERN
C#CCONCc1cnoc1	687792765	572192094	/nfs/dbraw/zinc/19/20/94/572192094.db2.gz	HMOSZDWOFSTJHU-UHFFFAOYSA-N	0	0	152.153	0.329	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCO[C@@H]1CC	234085449	572192554	/nfs/dbraw/zinc/19/25/54/572192554.db2.gz	QFRZOZFJPZPVGM-HRDYMLBCSA-N	0	0	168.240	0.267	10	30		ACEERN
CCN(C[C@@H](C)C#N)c1cnnn1C	300969819	572193095	/nfs/dbraw/zinc/19/30/95/572193095.db2.gz	QNEQNLFFVHHHJC-QMMMGPOBSA-N	0	0	193.254	0.801	10	30		ACEERN
C=CCOC(=O)N1CCNC(=O)CC1	70199650	572194610	/nfs/dbraw/zinc/19/46/10/572194610.db2.gz	VOFVUYFUVMZQLQ-UHFFFAOYSA-N	0	0	198.222	0.131	10	30		ACEERN
C#CC[NH2+][C@](CC)(C(=O)[O-])C1CC1	83057871	572193325	/nfs/dbraw/zinc/19/33/25/572193325.db2.gz	FKZVRKNNFPPVMN-JTQLQIEISA-N	0	0	181.235	0.853	10	30		ACEERN
CCONCc1ccnc(C#N)c1	83116200	572193698	/nfs/dbraw/zinc/19/36/98/572193698.db2.gz	ZJVPKZOFOAAIEF-UHFFFAOYSA-N	0	0	177.207	0.994	10	30		ACEERN
C=CCNC(=O)CCC(=O)OCC	70199529	572193728	/nfs/dbraw/zinc/19/37/28/572193728.db2.gz	SGNPGBYRPNQLFS-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
N/C(CNCc1ccc(F)cc1)=N\O	70202801	572193802	/nfs/dbraw/zinc/19/38/02/572193802.db2.gz	ATMXTGYKYXMOJL-UHFFFAOYSA-N	0	0	197.213	0.662	10	30		ACEERN
C=CCOC(=O)N(C)CC(=O)OC	70206634	572193872	/nfs/dbraw/zinc/19/38/72/572193872.db2.gz	QDQNEQPCPSSFGJ-UHFFFAOYSA-N	0	0	187.195	0.414	10	30		ACEERN
C[C@H](NC/C(N)=N/O)c1ccco1	70203038	572194092	/nfs/dbraw/zinc/19/40/92/572194092.db2.gz	DPYKGTLZHRUJBD-LURJTMIESA-N	0	0	183.211	0.677	10	30		ACEERN
Cc1ccc(CNC/C(N)=N/O)cc1	70202810	572194157	/nfs/dbraw/zinc/19/41/57/572194157.db2.gz	IFAATZSCDFEOOA-UHFFFAOYSA-N	0	0	193.250	0.831	10	30		ACEERN
Cc1n[nH]c(C)c1[C@H](C#N)NCCO	83116946	572194207	/nfs/dbraw/zinc/19/42/07/572194207.db2.gz	IJPCLDIJUWRPDQ-QMMMGPOBSA-N	0	0	194.238	0.173	10	30		ACEERN
CC[C@@H](CO)N[C@@H](C)C#N	43514849	572194218	/nfs/dbraw/zinc/19/42/18/572194218.db2.gz	NFIXGIHNGBZNRG-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)NCCC#N	36166166	572194629	/nfs/dbraw/zinc/19/46/29/572194629.db2.gz	WZQYYDKWWYVDAI-UHFFFAOYSA-N	0	0	192.222	0.670	10	30		ACEERN
C[C@@H](Sc1nc[nH]n1)/C(N)=N/O	43517054	572194405	/nfs/dbraw/zinc/19/44/05/572194405.db2.gz	UGSHENZDPXQPFB-GSVOUGTGSA-N	0	0	187.228	0.032	10	30		ACEERN
Cc1ccc([C@@H](C)NC/C(N)=N/O)o1	70203025	572194494	/nfs/dbraw/zinc/19/44/94/572194494.db2.gz	OYTRLTXRZVFIHU-SSDOTTSWSA-N	0	0	197.238	0.985	10	30		ACEERN
CC[C@H](CO)N[C@H](C)C#N	43514852	572194639	/nfs/dbraw/zinc/19/46/39/572194639.db2.gz	NFIXGIHNGBZNRG-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
CCOC(=O)CCC(=O)NCCC#N	70199576	572194703	/nfs/dbraw/zinc/19/47/03/572194703.db2.gz	OGCURVBJXCQNQZ-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
CC(C)C[C@H](CO)N[C@H](C)C#N	43515298	572194711	/nfs/dbraw/zinc/19/47/11/572194711.db2.gz	CDUMUDMABWFETQ-RKDXNWHRSA-N	0	0	170.256	0.895	10	30		ACEERN
N/C(CNCc1ccccc1F)=N\O	70202814	572194803	/nfs/dbraw/zinc/19/48/03/572194803.db2.gz	IDRSPQMRRFLGRB-UHFFFAOYSA-N	0	0	197.213	0.662	10	30		ACEERN
C[C@H](OCC1CC1)/C(N)=N/O	43516714	572195199	/nfs/dbraw/zinc/19/51/99/572195199.db2.gz	BJCWSMDUAVEXOB-YFKPBYRVSA-N	0	0	158.201	0.548	10	30		ACEERN
C[C@@H](NC/C(N)=N/O)c1ccco1	70203040	572194950	/nfs/dbraw/zinc/19/49/50/572194950.db2.gz	DPYKGTLZHRUJBD-ZCFIWIBFSA-N	0	0	183.211	0.677	10	30		ACEERN
C=CCOC(=O)NCCC(=O)OC	70199624	572194998	/nfs/dbraw/zinc/19/49/98/572194998.db2.gz	WUMWVYINCXDFJO-UHFFFAOYSA-N	0	0	187.195	0.462	10	30		ACEERN
C=CCOC(=O)NCC(=O)OC	70199621	572195150	/nfs/dbraw/zinc/19/51/50/572195150.db2.gz	VJELPIUXBBMNKP-UHFFFAOYSA-N	0	0	173.168	0.072	10	30		ACEERN
CC[C@H](CO)N[C@@H](C)C#N	43514850	572195167	/nfs/dbraw/zinc/19/51/67/572195167.db2.gz	NFIXGIHNGBZNRG-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@H](Sc1nc[nH]n1)/C(N)=N/O	43517052	572195543	/nfs/dbraw/zinc/19/55/43/572195543.db2.gz	UGSHENZDPXQPFB-VKHMYHEASA-N	0	0	187.228	0.032	10	30		ACEERN
Cc1nccc(CN[C@H](C)C#N)n1	43515129	572196021	/nfs/dbraw/zinc/19/60/21/572196021.db2.gz	WNAWOKBUVJFPBQ-SSDOTTSWSA-N	0	0	176.223	0.787	10	30		ACEERN
CC[C@@H](CO)N[C@H](C)C#N	43514851	572196054	/nfs/dbraw/zinc/19/60/54/572196054.db2.gz	NFIXGIHNGBZNRG-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
Cc1n[nH]c(C)c1[C@@H](C#N)NCCO	83116945	572196070	/nfs/dbraw/zinc/19/60/70/572196070.db2.gz	IJPCLDIJUWRPDQ-MRVPVSSYSA-N	0	0	194.238	0.173	10	30		ACEERN
C[C@H](C#N)NCc1cnn(C)c1	43515316	572196100	/nfs/dbraw/zinc/19/61/00/572196100.db2.gz	WDLKJBUDPRZTNF-SSDOTTSWSA-N	0	0	164.212	0.422	10	30		ACEERN
CCc1nccn1[C@@H](C)/C(N)=N/O	43516436	572196183	/nfs/dbraw/zinc/19/61/83/572196183.db2.gz	RYYKHNIGFJAAKC-LURJTMIESA-N	0	0	182.227	0.753	10	30		ACEERN
CCc1nccn1[C@H](C)/C(N)=N/O	43516437	572196223	/nfs/dbraw/zinc/19/62/23/572196223.db2.gz	RYYKHNIGFJAAKC-ZCFIWIBFSA-N	0	0	182.227	0.753	10	30		ACEERN
Cc1ccc([C@H](C)NC/C(N)=N/O)o1	70203027	572196261	/nfs/dbraw/zinc/19/62/61/572196261.db2.gz	OYTRLTXRZVFIHU-ZETCQYMHSA-N	0	0	197.238	0.985	10	30		ACEERN
N/C(CNCc1cccs1)=N\O	70202950	572196300	/nfs/dbraw/zinc/19/63/00/572196300.db2.gz	KEICGYGPEIKEKA-UHFFFAOYSA-N	0	0	185.252	0.584	10	30		ACEERN
C#CCNC(=O)CCC(=O)OCC	70199556	572196323	/nfs/dbraw/zinc/19/63/23/572196323.db2.gz	JNHFDGXNKKBIOX-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
CC[C@@H](C#N)NC(C)(C)CO	43539932	572196403	/nfs/dbraw/zinc/19/64/03/572196403.db2.gz	GIVPGMSZPVGGFL-ZETCQYMHSA-N	0	0	156.229	0.649	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1cccn1	43540643	572196412	/nfs/dbraw/zinc/19/64/12/572196412.db2.gz	KZFFYSNMNHPJHQ-ZCFIWIBFSA-N	0	0	168.200	0.581	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)CO	43539960	572196516	/nfs/dbraw/zinc/19/65/16/572196516.db2.gz	HPOMLAGXCLYMJD-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
COCCO[C@@H](C)C#N	43522539	572196543	/nfs/dbraw/zinc/19/65/43/572196543.db2.gz	WILCBFNNYBOTNE-LURJTMIESA-N	0	0	129.159	0.561	10	30		ACEERN
CC(C)S(=O)(=O)[C@@H](C)C#N	43523006	572196736	/nfs/dbraw/zinc/19/67/36/572196736.db2.gz	CSFLNPZRGPZVPY-LURJTMIESA-N	0	0	161.226	0.722	10	30		ACEERN
CCOCCO[C@@H](C)C#N	43522516	572196669	/nfs/dbraw/zinc/19/66/69/572196669.db2.gz	BOYAJAKNBLDEJH-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
C#CCCN(CC)C(C)=O	112998800	572196694	/nfs/dbraw/zinc/19/66/94/572196694.db2.gz	JNGUVVYDMNFKSA-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)CO	43539958	572196892	/nfs/dbraw/zinc/19/68/92/572196892.db2.gz	HPOMLAGXCLYMJD-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
CC(C)S(=O)(=O)[C@H](C)C#N	43523007	572197013	/nfs/dbraw/zinc/19/70/13/572197013.db2.gz	CSFLNPZRGPZVPY-ZCFIWIBFSA-N	0	0	161.226	0.722	10	30		ACEERN
CC(C)CS(=O)(=O)[C@H](C)C#N	43522835	572197184	/nfs/dbraw/zinc/19/71/84/572197184.db2.gz	NZWBOGADNINHGY-SSDOTTSWSA-N	0	0	175.253	0.969	10	30		ACEERN
C=C[C@@H](C)CC(=O)NC	78220074	572197093	/nfs/dbraw/zinc/19/70/93/572197093.db2.gz	SNBYKNZSVXMBIT-ZCFIWIBFSA-N	0	0	127.187	0.945	10	30		ACEERN
CC[C@H](C#N)NC(C)(C)CO	43539933	572197112	/nfs/dbraw/zinc/19/71/12/572197112.db2.gz	GIVPGMSZPVGGFL-SSDOTTSWSA-N	0	0	156.229	0.649	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](C)O	43539946	572197299	/nfs/dbraw/zinc/19/72/99/572197299.db2.gz	IPOUGARXQVMRFC-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
CC(C)CS(=O)(=O)[C@@H](C)C#N	43522833	572197685	/nfs/dbraw/zinc/19/76/85/572197685.db2.gz	NZWBOGADNINHGY-ZETCQYMHSA-N	0	0	175.253	0.969	10	30		ACEERN
C=C[C@H](C)CC(=O)NC	78220075	572197407	/nfs/dbraw/zinc/19/74/07/572197407.db2.gz	SNBYKNZSVXMBIT-LURJTMIESA-N	0	0	127.187	0.945	10	30		ACEERN
C=CCCOCC(N)=O	43531728	572197498	/nfs/dbraw/zinc/19/74/98/572197498.db2.gz	KXWHDKWPKPTONY-UHFFFAOYSA-N	0	0	129.159	0.064	10	30		ACEERN
C=C(C)C[C@@H](O)C(=O)OC	78221361	572197549	/nfs/dbraw/zinc/19/75/49/572197549.db2.gz	UWXHOUJYXCMJSD-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
CCCO[C@@H](CC)/C(N)=N/O	43541518	572197621	/nfs/dbraw/zinc/19/76/21/572197621.db2.gz	CKBDYUDJXJONLF-LURJTMIESA-N	0	0	160.217	0.938	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1cccn1	43540642	572197747	/nfs/dbraw/zinc/19/77/47/572197747.db2.gz	KZFFYSNMNHPJHQ-LURJTMIESA-N	0	0	168.200	0.581	10	30		ACEERN
CCOCCO[C@H](C)C#N	43522517	572197829	/nfs/dbraw/zinc/19/78/29/572197829.db2.gz	BOYAJAKNBLDEJH-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
CC[C@H](C#N)N1CCN(C)CC1	43556004	572197850	/nfs/dbraw/zinc/19/78/50/572197850.db2.gz	JROYSGCEZZMGJB-SECBINFHSA-N	0	0	167.256	0.536	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](C)O	43539948	572198456	/nfs/dbraw/zinc/19/84/56/572198456.db2.gz	IPOUGARXQVMRFC-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H](C(N)=O)C1	43555993	572198153	/nfs/dbraw/zinc/19/81/53/572198153.db2.gz	PYNVHQKLVUGBCX-IUCAKERBSA-N	0	0	195.266	0.486	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](C)O	43539947	572198204	/nfs/dbraw/zinc/19/82/04/572198204.db2.gz	IPOUGARXQVMRFC-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@H](C#N)NC[C@H](C)O	43539949	572198219	/nfs/dbraw/zinc/19/82/19/572198219.db2.gz	IPOUGARXQVMRFC-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
COc1cc(CNCCC#N)nn1C	300972352	572198259	/nfs/dbraw/zinc/19/82/59/572198259.db2.gz	PUFBUQKRPRCHJU-UHFFFAOYSA-N	0	0	194.238	0.432	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1ccnc1C	43540673	572198345	/nfs/dbraw/zinc/19/83/45/572198345.db2.gz	KUXATFPGXPVWAB-SSDOTTSWSA-N	0	0	182.227	0.889	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1ccnc1	43540651	572198435	/nfs/dbraw/zinc/19/84/35/572198435.db2.gz	AAMPVHSJMYAICJ-ZCFIWIBFSA-N	0	0	168.200	0.581	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)CO	43539959	572198548	/nfs/dbraw/zinc/19/85/48/572198548.db2.gz	HPOMLAGXCLYMJD-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1ccnc1	43540650	572198559	/nfs/dbraw/zinc/19/85/59/572198559.db2.gz	AAMPVHSJMYAICJ-LURJTMIESA-N	0	0	168.200	0.581	10	30		ACEERN
C=C(C)C[C@H](O)C(=O)OC	78221360	572198622	/nfs/dbraw/zinc/19/86/22/572198622.db2.gz	UWXHOUJYXCMJSD-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
COCCO[C@H](C)C#N	43522542	572198656	/nfs/dbraw/zinc/19/86/56/572198656.db2.gz	WILCBFNNYBOTNE-ZCFIWIBFSA-N	0	0	129.159	0.561	10	30		ACEERN
CCCCC(=O)NCC=O	19780407	572199535	/nfs/dbraw/zinc/19/95/35/572199535.db2.gz	WULWDDHWUCTCOZ-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1ccnc1C	43540672	572198732	/nfs/dbraw/zinc/19/87/32/572198732.db2.gz	KUXATFPGXPVWAB-ZETCQYMHSA-N	0	0	182.227	0.889	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H](C(N)=O)C1	43555994	572198759	/nfs/dbraw/zinc/19/87/59/572198759.db2.gz	PYNVHQKLVUGBCX-DTWKUNHWSA-N	0	0	195.266	0.486	10	30		ACEERN
CC[C@@H](C#N)N1CCN(C)CC1	43556002	572198845	/nfs/dbraw/zinc/19/88/45/572198845.db2.gz	JROYSGCEZZMGJB-VIFPVBQESA-N	0	0	167.256	0.536	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H]1CO	43522073	572198920	/nfs/dbraw/zinc/19/89/20/572198920.db2.gz	WYTFAKCOWZQGTQ-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
CC[C@H](C#N)N1CCN(C(C)=O)CC1	43556101	572198930	/nfs/dbraw/zinc/19/89/30/572198930.db2.gz	BTGBFYFWXHLLCQ-SNVBAGLBSA-N	0	0	195.266	0.453	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1cc(C)cn1	43540697	572198932	/nfs/dbraw/zinc/19/89/32/572198932.db2.gz	PJGOCAXMQOHRQO-SSDOTTSWSA-N	0	0	182.227	0.889	10	30		ACEERN
CN(CC#N)S(=O)(=O)CC1CC1	83140281	572199173	/nfs/dbraw/zinc/19/91/73/572199173.db2.gz	ZDIZSNWPJAJHKH-UHFFFAOYSA-N	0	0	188.252	0.182	10	30		ACEERN
C#C[C@H](O)[C@H]1CCO[C@@H]1CC	234089330	572199242	/nfs/dbraw/zinc/19/92/42/572199242.db2.gz	VKSMMWALLHQJEL-HRDYMLBCSA-N	0	0	154.209	0.796	10	30		ACEERN
CC[C@@](C)(C#N)Cc1nnn(C)n1	234091608	572199337	/nfs/dbraw/zinc/19/93/37/572199337.db2.gz	QQYSUIVUPDTFCG-MRVPVSSYSA-N	0	0	179.227	0.692	10	30		ACEERN
CC[C@@H](C#N)N1CCCC[C@@H]1C(N)=O	43556684	572199392	/nfs/dbraw/zinc/19/93/92/572199392.db2.gz	ANZMQZXLEOQTQY-DTWKUNHWSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@@H](C#N)n1cncn1	43556861	572199422	/nfs/dbraw/zinc/19/94/22/572199422.db2.gz	RFMUCAHELCJBHT-LURJTMIESA-N	0	0	136.158	0.753	10	30		ACEERN
CCOC(=O)[C@](C)(N)CCC#N	38995892	572199622	/nfs/dbraw/zinc/19/96/22/572199622.db2.gz	VOUZUMRJKUZFFM-MRVPVSSYSA-N	0	0	170.212	0.571	10	30		ACEERN
CC[C@H](C#N)n1cncn1	43556862	572199707	/nfs/dbraw/zinc/19/97/07/572199707.db2.gz	RFMUCAHELCJBHT-ZCFIWIBFSA-N	0	0	136.158	0.753	10	30		ACEERN
OCCNN=C[C@@H]1CCSC1	393475590	572204829	/nfs/dbraw/zinc/20/48/29/572204829.db2.gz	OPWCTDWZQLTLRZ-ZETCQYMHSA-N	0	0	174.269	0.307	10	30		ACEERN
CCCC(=O)NCC=O	19780404	572199763	/nfs/dbraw/zinc/19/97/63/572199763.db2.gz	ODOUTTTVJWVZSZ-UHFFFAOYSA-N	0	0	129.159	0.102	10	30		ACEERN
CC[C@@H](C#N)N1CCS(=O)CC1	43556646	572199775	/nfs/dbraw/zinc/19/97/75/572199775.db2.gz	NAEHZXXQOSDJST-QMMMGPOBSA-N	0	0	186.280	0.353	10	30		ACEERN
C=CCC(=O)N(C)[C@@H](CC)CO	393350776	572200041	/nfs/dbraw/zinc/20/00/41/572200041.db2.gz	OHUFKPWUYKBISG-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
CC[C@@H](C#N)OCCOC	43557105	572200117	/nfs/dbraw/zinc/20/01/17/572200117.db2.gz	PMOPJXUWEUQQIF-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CC[C@H](C#N)N(C)CCO	43556411	572200130	/nfs/dbraw/zinc/20/01/30/572200130.db2.gz	BNAZXMXLKMINTG-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
C=CCOC(=O)NOCC	140327322	572200133	/nfs/dbraw/zinc/20/01/33/572200133.db2.gz	SIVVQHWLVNAANK-UHFFFAOYSA-N	0	0	145.158	0.850	10	30		ACEERN
CC[C@@H](C#N)N(C)CCO	43556409	572200283	/nfs/dbraw/zinc/20/02/83/572200283.db2.gz	BNAZXMXLKMINTG-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
CCCNC(=O)CN(C)[C@@H](C#N)CC	43556634	572200287	/nfs/dbraw/zinc/20/02/87/572200287.db2.gz	YOKXZTAMEPCTGD-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CN(CC#N)CCC#N	19833417	572200479	/nfs/dbraw/zinc/20/04/79/572200479.db2.gz	PKIARPBQDOOATG-UHFFFAOYSA-N	0	0	123.159	0.355	10	30		ACEERN
C=CCC(=O)N(C)[C@H](CC)CO	393350775	572200508	/nfs/dbraw/zinc/20/05/08/572200508.db2.gz	OHUFKPWUYKBISG-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCOC[C@@H](O)CC#N	36437589	572209852	/nfs/dbraw/zinc/20/98/52/572209852.db2.gz	FXIVOTSCUIGVPN-ZETCQYMHSA-N	0	0	141.170	0.464	10	30		ACEERN
CCOC(=O)N(CC#N)CC#N	70233243	572200723	/nfs/dbraw/zinc/20/07/23/572200723.db2.gz	RFEISAFSLVFRPA-UHFFFAOYSA-N	0	0	167.168	0.492	10	30		ACEERN
CC[C@H](C#N)OCCOC	43557106	572200725	/nfs/dbraw/zinc/20/07/25/572200725.db2.gz	PMOPJXUWEUQQIF-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C[C@@H]1CC[C@H]1NC(=O)CCC=O	393350795	572200741	/nfs/dbraw/zinc/20/07/41/572200741.db2.gz	XXIBZTJRSAYUCM-HTQZYQBOSA-N	0	0	169.224	0.880	10	30		ACEERN
C#CCCNS(=O)(=O)CC1CC1	83141367	572200806	/nfs/dbraw/zinc/20/08/06/572200806.db2.gz	AVHVDMBCEVUQMR-UHFFFAOYSA-N	0	0	187.264	0.339	10	30		ACEERN
Cc1nnc(SCC=O)o1	19779429	572200809	/nfs/dbraw/zinc/20/08/09/572200809.db2.gz	MUYYMYIAPXOMDF-UHFFFAOYSA-N	0	0	158.182	0.669	10	30		ACEERN
C[C@@H](C#N)NS(=O)(=O)CC1CC1	83140243	572200839	/nfs/dbraw/zinc/20/08/39/572200839.db2.gz	ZZJJWJUSTVBXHW-LURJTMIESA-N	0	0	188.252	0.228	10	30		ACEERN
CC[C@H](C#N)N1CCCC[C@@H]1C(N)=O	43556686	572200844	/nfs/dbraw/zinc/20/08/44/572200844.db2.gz	ANZMQZXLEOQTQY-RKDXNWHRSA-N	0	0	195.266	0.628	10	30		ACEERN
C[C@@H]1CC[C@@H]1NC(=O)CCC=O	393350797	572200869	/nfs/dbraw/zinc/20/08/69/572200869.db2.gz	XXIBZTJRSAYUCM-SFYZADRCSA-N	0	0	169.224	0.880	10	30		ACEERN
N#CCCNS(=O)(=O)CC1CC1	83140302	572200909	/nfs/dbraw/zinc/20/09/09/572200909.db2.gz	TVOQTDFMIRYJHY-UHFFFAOYSA-N	0	0	188.252	0.229	10	30		ACEERN
C[C@H]1CC[C@H]1NC(=O)CCC=O	393350796	572201009	/nfs/dbraw/zinc/20/10/09/572201009.db2.gz	XXIBZTJRSAYUCM-JGVFFNPUSA-N	0	0	169.224	0.880	10	30		ACEERN
C[C@H](C#N)NS(=O)(=O)CC1CC1	83140246	572201057	/nfs/dbraw/zinc/20/10/57/572201057.db2.gz	ZZJJWJUSTVBXHW-ZCFIWIBFSA-N	0	0	188.252	0.228	10	30		ACEERN
CC[C@H](C#N)N1CCS(=O)CC1	43556647	572201170	/nfs/dbraw/zinc/20/11/70/572201170.db2.gz	NAEHZXXQOSDJST-MRVPVSSYSA-N	0	0	186.280	0.353	10	30		ACEERN
C#CCN(C(=O)CSC)C1CC1	393350809	572201568	/nfs/dbraw/zinc/20/15/68/572201568.db2.gz	YFDMCUJRWYPQGK-UHFFFAOYSA-N	0	0	183.276	0.974	10	30		ACEERN
CCO[C@@H](C#N)C[C@H](N)C#N	140322812	572201703	/nfs/dbraw/zinc/20/17/03/572201703.db2.gz	OLBVDRDFXQKSKG-NKWVEPMBSA-N	0	0	153.185	0.156	10	30		ACEERN
CC(C)CC(=O)NCC=O	19780408	572201748	/nfs/dbraw/zinc/20/17/48/572201748.db2.gz	DTVOKNFCGOCYJZ-UHFFFAOYSA-N	0	0	143.186	0.348	10	30		ACEERN
C[C@H](C#N)n1cc([N+](=O)[O-])cn1	43598213	572201775	/nfs/dbraw/zinc/20/17/75/572201775.db2.gz	WXRZYVIGRGLCQR-RXMQYKEDSA-N	0	0	166.140	0.876	10	30		ACEERN
CCO[C@H](C#N)C[C@H](N)C#N	140322658	572201799	/nfs/dbraw/zinc/20/17/99/572201799.db2.gz	OLBVDRDFXQKSKG-BQBZGAKWSA-N	0	0	153.185	0.156	10	30		ACEERN
Cc1cccc(C(=O)NCC=O)c1	19780415	572201984	/nfs/dbraw/zinc/20/19/84/572201984.db2.gz	PENAVUPIXXIXBW-UHFFFAOYSA-N	0	0	177.203	0.924	10	30		ACEERN
C[C@H]1CC[C@@H]1NC(=O)CCC=O	393350798	572202109	/nfs/dbraw/zinc/20/21/09/572202109.db2.gz	XXIBZTJRSAYUCM-YUMQZZPRSA-N	0	0	169.224	0.880	10	30		ACEERN
C#CCCC(=O)N[C@H](C)c1nc[nH]n1	235180982	572202266	/nfs/dbraw/zinc/20/22/66/572202266.db2.gz	ZJXXVZMEKYYESW-SSDOTTSWSA-N	0	0	192.222	0.395	10	30		ACEERN
COCCN(C=O)CCC#N	83145962	572202309	/nfs/dbraw/zinc/20/23/09/572202309.db2.gz	XWHOPMJVKOVGCT-UHFFFAOYSA-N	0	0	156.185	0.005	10	30		ACEERN
CCC(=O)NCCC=O	19780513	572202530	/nfs/dbraw/zinc/20/25/30/572202530.db2.gz	PSVPZRHKRRBGFX-UHFFFAOYSA-N	0	0	129.159	0.102	10	30		ACEERN
CN(C(=O)CC#N)c1ccccn1	19814377	572202573	/nfs/dbraw/zinc/20/25/73/572202573.db2.gz	QYQBSOWIHLOBNS-UHFFFAOYSA-N	0	0	175.191	0.958	10	30		ACEERN
O=C1C=CC(=O)C2=C1COC2	140342054	572202683	/nfs/dbraw/zinc/20/26/83/572202683.db2.gz	PQNHHKKURRTHRZ-UHFFFAOYSA-N	0	0	150.133	0.021	10	30		ACEERN
COC(=O)C(O)=C1CCCC1=O	19843393	572202778	/nfs/dbraw/zinc/20/27/78/572202778.db2.gz	WKALOJDKDORAMD-FNORWQNLSA-N	0	0	170.164	0.725	10	30		ACEERN
N#CCCN1CC[C@H]2C[C@H]21	687712368	572202915	/nfs/dbraw/zinc/20/29/15/572202915.db2.gz	QHCBFGCXTLCJTH-JGVFFNPUSA-N	0	0	136.198	0.994	10	30		ACEERN
C#CCOc1ccnc(CO)c1C	140445417	572203027	/nfs/dbraw/zinc/20/30/27/572203027.db2.gz	OAJCIOOOHPYYPW-UHFFFAOYSA-N	0	0	177.203	0.894	10	30		ACEERN
CCC[C@H](C#N)N1CCN(C=O)CC1	83146351	572203124	/nfs/dbraw/zinc/20/31/24/572203124.db2.gz	YRKUTXGNOJTOMW-SNVBAGLBSA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCCN(C=O)Cc1cccnc1	83146610	572203187	/nfs/dbraw/zinc/20/31/87/572203187.db2.gz	MKCNNADHWNVATP-UHFFFAOYSA-N	0	0	189.218	0.954	10	30		ACEERN
COCOCC#CCCCO	140394853	572203201	/nfs/dbraw/zinc/20/32/01/572203201.db2.gz	PFOLXPNBOGNEHE-UHFFFAOYSA-N	0	0	158.197	0.383	10	30		ACEERN
CCOC(=O)CCCNCC#N	70225482	572203221	/nfs/dbraw/zinc/20/32/21/572203221.db2.gz	KPKZPKPQJKWQGR-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
c1nc(SC[C@H]2CO2)n[nH]1	19863795	572204794	/nfs/dbraw/zinc/20/47/94/572204794.db2.gz	NMTINDDEDPRKRA-SCSAIBSYSA-N	0	0	157.198	0.296	10	30		ACEERN
CCC[C@@H](C#N)N1CCN(C=O)CC1	83146350	572203453	/nfs/dbraw/zinc/20/34/53/572203453.db2.gz	YRKUTXGNOJTOMW-JTQLQIEISA-N	0	0	195.266	0.453	10	30		ACEERN
C=CCCC(=O)C[C@@H](O)C(C)=O	37629020	572203574	/nfs/dbraw/zinc/20/35/74/572203574.db2.gz	NKOPXXIKCMTWQB-SECBINFHSA-N	0	0	170.208	0.862	10	30		ACEERN
C=CCNC(=O)/C=C/c1ccnn1C	70225803	572204830	/nfs/dbraw/zinc/20/48/30/572204830.db2.gz	LUHMJOMVTHZICT-SNAWJCMRSA-N	0	0	191.234	0.736	10	30		ACEERN
CCCS(=O)(=O)N[C@@H](C#N)CC	40363408	572204913	/nfs/dbraw/zinc/20/49/13/572204913.db2.gz	QRAHUGFMSQLNLF-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
N#CCCN1CC[C@@H]2C[C@@H]21	687712369	572204305	/nfs/dbraw/zinc/20/43/05/572204305.db2.gz	QHCBFGCXTLCJTH-SFYZADRCSA-N	0	0	136.198	0.994	10	30		ACEERN
C[C@H](C#N)NC[C@H](O)C(F)(F)F	235182990	572204349	/nfs/dbraw/zinc/20/43/49/572204349.db2.gz	GZVLEOMHCUQECX-UHNVWZDZSA-N	0	0	182.145	0.411	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCO[C@@H]1CC	234095233	572204443	/nfs/dbraw/zinc/20/44/43/572204443.db2.gz	QKEGWPIOWOAPQT-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
CC(COC(C)C)N=N	687712460	572204612	/nfs/dbraw/zinc/20/46/12/572204612.db2.gz	IMXOMGGMEAMXPV-UHFFFAOYSA-N	0	0	130.191	0.746	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N1CCOCC1	19928603	572206279	/nfs/dbraw/zinc/20/62/79/572206279.db2.gz	YILZRRMATIBBMX-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C#CCN(C)CCC#N	19834209	572204841	/nfs/dbraw/zinc/20/48/41/572204841.db2.gz	YFGBSGKXISXLSQ-UHFFFAOYSA-N	0	0	122.171	0.465	10	30		ACEERN
O=C[C@@H](O)C1SCCCS1	36404458	572206289	/nfs/dbraw/zinc/20/62/89/572206289.db2.gz	HLTQUFIVKAXUNT-RXMQYKEDSA-N	0	0	178.278	0.742	10	30		ACEERN
CC[C@H](C#N)NC[C@@H](C)CO	83385804	572205277	/nfs/dbraw/zinc/20/52/77/572205277.db2.gz	UJTWDQKPVRSSNX-HTQZYQBOSA-N	0	0	156.229	0.507	10	30		ACEERN
c1nc(SC[C@@H]2CO2)n[nH]1	19863792	572205516	/nfs/dbraw/zinc/20/55/16/572205516.db2.gz	NMTINDDEDPRKRA-BYPYZUCNSA-N	0	0	157.198	0.296	10	30		ACEERN
C=C(C)CCn1c(=O)ccn(C)c1=O	167999282	572205544	/nfs/dbraw/zinc/20/55/44/572205544.db2.gz	AZOXKBJFIDDKPU-UHFFFAOYSA-N	0	0	194.234	0.513	10	30		ACEERN
c1cnc(SC[C@@H]2CO2)nc1	19870399	572205564	/nfs/dbraw/zinc/20/55/64/572205564.db2.gz	NIFKNSSZCYEKRU-LURJTMIESA-N	0	0	168.221	0.968	10	30		ACEERN
C=C(CO)[C@H](C)OCOC	140307313	572205586	/nfs/dbraw/zinc/20/55/86/572205586.db2.gz	GCNSCAWWNRDSMZ-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
OCCNN=C[C@H]1CCSC1	393475588	572205587	/nfs/dbraw/zinc/20/55/87/572205587.db2.gz	OPWCTDWZQLTLRZ-SSDOTTSWSA-N	0	0	174.269	0.307	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](C)CO	83385805	572205671	/nfs/dbraw/zinc/20/56/71/572205671.db2.gz	UJTWDQKPVRSSNX-YUMQZZPRSA-N	0	0	156.229	0.507	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](C(=O)OC)C1	234530671	572205910	/nfs/dbraw/zinc/20/59/10/572205910.db2.gz	BLAPBOGAOWOKPP-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
O=C1C[C@H]2C(=O)C=CCC[C@@H]2O1	36404259	572205926	/nfs/dbraw/zinc/20/59/26/572205926.db2.gz	YKLYWDGKZUWNHJ-XPUUQOCRSA-N	0	0	166.176	0.837	10	30		ACEERN
CC[C@H](C#N)NC[C@H](C)CO	83385806	572205980	/nfs/dbraw/zinc/20/59/80/572205980.db2.gz	UJTWDQKPVRSSNX-JGVFFNPUSA-N	0	0	156.229	0.507	10	30		ACEERN
CCC#C[C@H](C)OCCO	196209766	572206065	/nfs/dbraw/zinc/20/60/65/572206065.db2.gz	RWOBPMBTVHSSIR-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](C)CO	83385803	572206018	/nfs/dbraw/zinc/20/60/18/572206018.db2.gz	UJTWDQKPVRSSNX-SFYZADRCSA-N	0	0	156.229	0.507	10	30		ACEERN
O=C1C=C[C@@H]2[C@H](O)C=CC(=O)[C@@H]2C1	36404442	572206810	/nfs/dbraw/zinc/20/68/10/572206810.db2.gz	HTFVTQWDQUWCGJ-DJLDLDEBSA-N	0	0	178.187	0.248	10	30		ACEERN
C#CC#C[C@@H](O)C(C)C	196209572	572206362	/nfs/dbraw/zinc/20/63/62/572206362.db2.gz	FJDFOBBJLLRUAK-MRVPVSSYSA-N	0	0	122.167	0.640	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)NC[C@@H](C)CO	83386501	572206515	/nfs/dbraw/zinc/20/65/15/572206515.db2.gz	SPEBGZBUQLPFTN-RKDXNWHRSA-N	0	0	198.266	0.527	10	30		ACEERN
N#Cc1nccc(Nc2ccccn2)n1	687794564	572206829	/nfs/dbraw/zinc/20/68/29/572206829.db2.gz	IWJIRIADAPLBEK-UHFFFAOYSA-N	0	0	197.201	0.909	10	30		ACEERN
CC(=O)[C@@]12CCCON1O[C@H](C#N)C2	205845464	572206894	/nfs/dbraw/zinc/20/68/94/572206894.db2.gz	XRNIVZBJIZWPTG-IUCAKERBSA-N	0	0	196.206	0.569	10	30		ACEERN
CC#CC[C@@H](C)[C@H]1O[C@H]1CO	36419763	572207028	/nfs/dbraw/zinc/20/70/28/572207028.db2.gz	ZYZQNRHLYJWAGP-HRDYMLBCSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CCONCc1ccccn1	393354071	572207215	/nfs/dbraw/zinc/20/72/15/572207215.db2.gz	HSPFKNWKOSBLFI-UHFFFAOYSA-N	0	0	162.192	0.736	10	30		ACEERN
N#C[C@@H](C1CC1)N1CCC1	687712418	572207677	/nfs/dbraw/zinc/20/76/77/572207677.db2.gz	VWBPFVZKEXXFAP-QMMMGPOBSA-N	0	0	136.198	0.994	10	30		ACEERN
C=C[C@H]1COC(=O)C[C@@H]1CC=O	36419906	572207690	/nfs/dbraw/zinc/20/76/90/572207690.db2.gz	UQFAYKYVDFHFBM-YUMQZZPRSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)C#CC(C)(C)CO	140389133	572207815	/nfs/dbraw/zinc/20/78/15/572207815.db2.gz	YSLGATWXVGMMNJ-UHFFFAOYSA-N	0	0	156.181	0.181	10	30		ACEERN
C[C@H](C#N)N1CCCC1	19935096	572207952	/nfs/dbraw/zinc/20/79/52/572207952.db2.gz	DCDYFOMXDLNINX-SSDOTTSWSA-N	0	0	124.187	0.994	10	30		ACEERN
CO[C@@H]1OCC=CC1=O	36419612	572207954	/nfs/dbraw/zinc/20/79/54/572207954.db2.gz	FHMVUAWRFKVCEB-ZCFIWIBFSA-N	0	0	128.127	0.114	10	30		ACEERN
N#CCCN1CCSC1	687712419	572208053	/nfs/dbraw/zinc/20/80/53/572208053.db2.gz	KUJNICVNEXMGHI-UHFFFAOYSA-N	0	0	142.227	0.906	10	30		ACEERN
CC1(C)OC[C@H](C#N)O1	36447765	572208279	/nfs/dbraw/zinc/20/82/79/572208279.db2.gz	CMQXORVSBBIBLZ-YFKPBYRVSA-N	0	0	127.143	0.661	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)NC[C@H](C)CO	83386503	572208297	/nfs/dbraw/zinc/20/82/97/572208297.db2.gz	SPEBGZBUQLPFTN-DTWKUNHWSA-N	0	0	198.266	0.527	10	30		ACEERN
CC(=O)O[C@@H](C)[C@@H](C)C=O	36437631	572208460	/nfs/dbraw/zinc/20/84/60/572208460.db2.gz	MGZYGQQVQZBHIQ-WDSKDSINSA-N	0	0	144.170	0.773	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)NC[C@H](C)CO	83386504	572208485	/nfs/dbraw/zinc/20/84/85/572208485.db2.gz	SPEBGZBUQLPFTN-IUCAKERBSA-N	0	0	198.266	0.527	10	30		ACEERN
C#CCONC1CC(OCC)C1	393353986	572208536	/nfs/dbraw/zinc/20/85/36/572208536.db2.gz	GBQRMQNZAOKCHZ-UHFFFAOYSA-N	0	0	169.224	0.708	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)NC[C@@H](C)CO	83386502	572208592	/nfs/dbraw/zinc/20/85/92/572208592.db2.gz	SPEBGZBUQLPFTN-BDAKNGLRSA-N	0	0	198.266	0.527	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CCC[C@@H]1C	83393976	572208792	/nfs/dbraw/zinc/20/87/92/572208792.db2.gz	LQOGKTBOPGZBHB-ONGXEEELSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCONCc1sccc1N	393353859	572208798	/nfs/dbraw/zinc/20/87/98/572208798.db2.gz	FWLACPWDRCECLK-UHFFFAOYSA-N	0	0	182.248	0.985	10	30		ACEERN
N#CCC[C@H]1COCCC1=O	140383347	572208923	/nfs/dbraw/zinc/20/89/23/572208923.db2.gz	ZGJPNPCATDDRHQ-ZETCQYMHSA-N	0	0	153.181	0.896	10	30		ACEERN
COC(=O)C#CCCC=O	36437569	572208934	/nfs/dbraw/zinc/20/89/34/572208934.db2.gz	JRXXEUZUAXNTFJ-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
CC1=C2[C@@H](O)OC(=O)[C@@]2(C)CCC1=O	36438515	572209055	/nfs/dbraw/zinc/20/90/55/572209055.db2.gz	GJSBNMZJDAQQPN-WPRPVWTQSA-N	0	0	196.202	0.547	10	30		ACEERN
CC(=O)O[C@@H](C)[C@H](C)C=O	36437632	572209016	/nfs/dbraw/zinc/20/90/16/572209016.db2.gz	MGZYGQQVQZBHIQ-RITPCOANSA-N	0	0	144.170	0.773	10	30		ACEERN
Cc1cnn(CCN[C@H](C)C#N)c1	235188553	572209240	/nfs/dbraw/zinc/20/92/40/572209240.db2.gz	GNFREZJSARJPOA-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CC(C)(S)[C@H]1COC(=O)N1	140382222	572209263	/nfs/dbraw/zinc/20/92/63/572209263.db2.gz	PBIPXNQUXSFRER-SCSAIBSYSA-N	0	0	161.226	0.803	10	30		ACEERN
CC(C)c1nccn1C/C(N)=N/O	20030597	572209276	/nfs/dbraw/zinc/20/92/76/572209276.db2.gz	YZMXPLGLABBRQF-UHFFFAOYSA-N	0	0	182.227	0.753	10	30		ACEERN
CCC[C@@H](O)CC=O	36436726	572209320	/nfs/dbraw/zinc/20/93/20/572209320.db2.gz	JVDKSPFKTRMHMA-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
C[C@]1(CCC=O)COC(=O)O1	36437757	572209447	/nfs/dbraw/zinc/20/94/47/572209447.db2.gz	KPXYHAWSBCDXRM-ZETCQYMHSA-N	0	0	158.153	0.891	10	30		ACEERN
CC(=O)O[C@H](C)[C@H](C)C=O	36437629	572209467	/nfs/dbraw/zinc/20/94/67/572209467.db2.gz	MGZYGQQVQZBHIQ-PHDIDXHHSA-N	0	0	144.170	0.773	10	30		ACEERN
CC(=O)O[C@H](C)[C@@H](C)C=O	36437628	572209502	/nfs/dbraw/zinc/20/95/02/572209502.db2.gz	MGZYGQQVQZBHIQ-NTSWFWBYSA-N	0	0	144.170	0.773	10	30		ACEERN
CC[C@@H](C)N(CCO)C(=O)CS	393356262	572209530	/nfs/dbraw/zinc/20/95/30/572209530.db2.gz	ULVQLUCWLHRIAP-SSDOTTSWSA-N	0	0	191.296	0.536	10	30		ACEERN
O=C[C@]12CC(=O)C[C@H]1C2	36436733	572209537	/nfs/dbraw/zinc/20/95/37/572209537.db2.gz	NMIBDWURBYBBDI-FSPLSTOPSA-N	0	0	124.139	0.555	10	30		ACEERN
CC[C@H](C)N(CCO)C(=O)CS	393356263	572209542	/nfs/dbraw/zinc/20/95/42/572209542.db2.gz	ULVQLUCWLHRIAP-ZETCQYMHSA-N	0	0	191.296	0.536	10	30		ACEERN
C=CCOC[C@H](O)CC#N	36437587	572209654	/nfs/dbraw/zinc/20/96/54/572209654.db2.gz	FXIVOTSCUIGVPN-SSDOTTSWSA-N	0	0	141.170	0.464	10	30		ACEERN
CC1=C[C@H](O)CC1=O	36447723	572209833	/nfs/dbraw/zinc/20/98/33/572209833.db2.gz	QSAULTQZSJKLPS-YFKPBYRVSA-N	0	0	112.128	0.266	10	30		ACEERN
CCOC(=O)C(Cl)(Cl)C=O	36438284	572209866	/nfs/dbraw/zinc/20/98/66/572209866.db2.gz	YDCJXSFEMVNUOY-UHFFFAOYSA-N	0	0	185.006	0.922	10	30		ACEERN
C=CS(=O)(=O)N1CCC[C@H]1C=O	36420261	572209873	/nfs/dbraw/zinc/20/98/73/572209873.db2.gz	ZXQBOZPWWISLAQ-ZETCQYMHSA-N	0	0	189.236	0.123	10	30		ACEERN
CC(=O)C(=O)C(S)S	20231292	572209879	/nfs/dbraw/zinc/20/98/79/572209879.db2.gz	SLZYYTKGXVHDFA-UHFFFAOYSA-N	0	0	150.224	0.330	10	30		ACEERN
Cn1cc(C#N)c(N2CCC2)n1	687795138	572209886	/nfs/dbraw/zinc/20/98/86/572209886.db2.gz	RGJRJMRMXSDDCN-UHFFFAOYSA-N	0	0	162.196	0.502	10	30		ACEERN
C[C@@H]1[C@@H](C=O)O[C@H]2OC(C)(C)O[C@H]21	36448345	572210365	/nfs/dbraw/zinc/21/03/65/572210365.db2.gz	FHMBRUZPSZDQAG-NGJRWZKOSA-N	0	0	186.207	0.698	10	30		ACEERN
CC(C)(C=O)CN1CCCC1=O	20417229	572217011	/nfs/dbraw/zinc/21/70/11/572217011.db2.gz	VJFCTKUVXMPGSI-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
C[C@H]1NC(=O)C[C@H]1S	36455587	572210754	/nfs/dbraw/zinc/21/07/54/572210754.db2.gz	OYQNNYFLDYZDPB-QWWZWVQMSA-N	0	0	131.200	0.193	10	30		ACEERN
CC/C(=N\O)[C@@H](O)CC	140405536	572210764	/nfs/dbraw/zinc/21/07/64/572210764.db2.gz	JYCWLTUXBOMDKT-YXXZKMSWSA-N	0	0	131.175	0.998	10	30		ACEERN
C=CCO[C@@H](CC=C)[C@@H](O)CO	113089425	572210787	/nfs/dbraw/zinc/21/07/87/572210787.db2.gz	PYHNERVYDYWNHO-IUCAKERBSA-N	0	0	172.224	0.487	10	30		ACEERN
C=CCO[C@H](CC=C)[C@@H](O)CO	113089419	572211260	/nfs/dbraw/zinc/21/12/60/572211260.db2.gz	PYHNERVYDYWNHO-DTWKUNHWSA-N	0	0	172.224	0.487	10	30		ACEERN
CCOC(=O)C(O)=CC(C)=O	687712807	572211265	/nfs/dbraw/zinc/21/12/65/572211265.db2.gz	PDUSRKOMALGFSW-PLNGDYQASA-N	0	0	158.153	0.580	10	30		ACEERN
CC[C@@]1(O)C=CC(=O)C1	36455553	572211168	/nfs/dbraw/zinc/21/11/68/572211168.db2.gz	ZJLUJLPHPIOQCC-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
CN(Cc1cnns1)C(C)(C)C=O	400022532	572211169	/nfs/dbraw/zinc/21/11/69/572211169.db2.gz	ABONNWOVYSMMAM-UHFFFAOYSA-N	0	0	199.279	0.947	10	30		ACEERN
C=CCC(O)(CC=C)[C@@H](O)CO	113089414	572211375	/nfs/dbraw/zinc/21/13/75/572211375.db2.gz	VFOMTADQIZJHJJ-QMMMGPOBSA-N	0	0	172.224	0.223	10	30		ACEERN
C=C(C)[C@H](CO)OC	196470822	572211387	/nfs/dbraw/zinc/21/13/87/572211387.db2.gz	LTZRAAFYSQJAEB-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@@H]1CC	196466424	572211449	/nfs/dbraw/zinc/21/14/49/572211449.db2.gz	PKIXDPHNEXCJLU-RITPCOANSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C(C)[C@H](CO)OCC	196470831	572211543	/nfs/dbraw/zinc/21/15/43/572211543.db2.gz	HTAVCVYNDIOSKP-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
CSc1cc(N)c(C#N)c(N)n1	36459054	572211579	/nfs/dbraw/zinc/21/15/79/572211579.db2.gz	WNQMLFDTWDXKDP-UHFFFAOYSA-N	0	0	180.236	0.840	10	30		ACEERN
CN[C@@H](C#N)CN1CCC(CF)CC1	689447826	572211667	/nfs/dbraw/zinc/21/16/67/572211667.db2.gz	RRFJCLTYWHVAQL-JTQLQIEISA-N	0	0	199.273	0.779	10	30		ACEERN
CC1=CC(C)=C(CO)C(=O)[C@@]12CO2	196466291	572211680	/nfs/dbraw/zinc/21/16/80/572211680.db2.gz	VIKNLHUSUKCUJA-SNVBAGLBSA-N	0	0	180.203	0.593	10	30		ACEERN
C=CC[C@H]1CO[C@@H](O)C1	36455565	572211807	/nfs/dbraw/zinc/21/18/07/572211807.db2.gz	HWNSIPPDZJRKNM-RNFRBKRXSA-N	0	0	128.171	0.917	10	30		ACEERN
CC/C(=N\O)[C@H](O)CC	140405712	572211818	/nfs/dbraw/zinc/21/18/18/572211818.db2.gz	JYCWLTUXBOMDKT-LUFONEFESA-N	0	0	131.175	0.998	10	30		ACEERN
CC(C)(O)[C@@H](O)CC#N	36455574	572211849	/nfs/dbraw/zinc/21/18/49/572211849.db2.gz	WCVKZSDKYZXYHU-YFKPBYRVSA-N	0	0	129.159	0.032	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@H]1CC	196466435	572211856	/nfs/dbraw/zinc/21/18/56/572211856.db2.gz	PKIXDPHNEXCJLU-WDSKDSINSA-N	0	0	125.171	0.697	10	30		ACEERN
C[C@H](CCO)CCC=O	36455585	572211965	/nfs/dbraw/zinc/21/19/65/572211965.db2.gz	UBEQHGSYADUQGL-ZETCQYMHSA-N	0	0	130.187	0.984	10	30		ACEERN
Cc1[nH][nH]c(=O)c1CC#N	20216456	572212100	/nfs/dbraw/zinc/21/21/00/572212100.db2.gz	PYHFVSMOXBINFN-UHFFFAOYSA-N	0	0	137.142	0.490	10	30		ACEERN
C=C[C@@H](C)NS(=O)(=O)[C@H](C)C#N	235194781	572212122	/nfs/dbraw/zinc/21/21/22/572212122.db2.gz	YAFYBSMKRSTCER-RNFRBKRXSA-N	0	0	188.252	0.392	10	30		ACEERN
C[N@@H+]1CCCN(C[C@@H]2CO2)CC1	20217572	572212173	/nfs/dbraw/zinc/21/21/73/572212173.db2.gz	ZWWNMTKNJXCLRB-SECBINFHSA-N	0	0	170.256	0.023	10	30		ACEERN
CC(C)(O)[C@H](O)CC#N	36455573	572212189	/nfs/dbraw/zinc/21/21/89/572212189.db2.gz	WCVKZSDKYZXYHU-RXMQYKEDSA-N	0	0	129.159	0.032	10	30		ACEERN
Cn1nc(N)nc1SCCS	36459293	572212236	/nfs/dbraw/zinc/21/22/36/572212236.db2.gz	HBSHIYAKLKDPKM-UHFFFAOYSA-N	0	0	190.297	0.419	10	30		ACEERN
CC1=CC(C)=C(CO)C(=O)[C@]12CO2	196466297	572212621	/nfs/dbraw/zinc/21/26/21/572212621.db2.gz	VIKNLHUSUKCUJA-JTQLQIEISA-N	0	0	180.203	0.593	10	30		ACEERN
C=C(C)[C@@H](CO)OCC	196471164	572212769	/nfs/dbraw/zinc/21/27/69/572212769.db2.gz	HTAVCVYNDIOSKP-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C[C@H]1C(=O)C=C[C@@H]1O	36466051	572212822	/nfs/dbraw/zinc/21/28/22/572212822.db2.gz	YBOSXQPPIAJHBR-UHNVWZDZSA-N	0	0	112.128	0.122	10	30		ACEERN
C=C(C)[C@@H](CO)OC	196470812	572212890	/nfs/dbraw/zinc/21/28/90/572212890.db2.gz	LTZRAAFYSQJAEB-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
N#Cc1c[nH]nc1N1CCC1	687712742	572213067	/nfs/dbraw/zinc/21/30/67/572213067.db2.gz	JHOMAKIMVCVSJE-UHFFFAOYSA-N	0	0	148.169	0.491	10	30		ACEERN
CO[C@@]12C=CC(=O)C=C1OCO2	36466431	572213088	/nfs/dbraw/zinc/21/30/88/572213088.db2.gz	YNWKSVKIEWDXDD-MRVPVSSYSA-N	0	0	168.148	0.356	10	30		ACEERN
C=CC#CC(C)(C)OCCO	196461038	572213344	/nfs/dbraw/zinc/21/33/44/572213344.db2.gz	FLOSWNILLAWCIV-UHFFFAOYSA-N	0	0	154.209	0.963	10	30		ACEERN
CCO[C@H](C)OC(C#N)C#N	36466262	572213349	/nfs/dbraw/zinc/21/33/49/572213349.db2.gz	NJALXPYXKAGPTQ-LURJTMIESA-N	0	0	154.169	0.801	10	30		ACEERN
CC(C)[C@@H](C=O)C(=O)N(C)C	36466305	572213485	/nfs/dbraw/zinc/21/34/85/572213485.db2.gz	WJWNZMFKBAGWEQ-SSDOTTSWSA-N	0	0	157.213	0.546	10	30		ACEERN
CO[C@]12C=CC(=O)C=C1OCO2	36466432	572213531	/nfs/dbraw/zinc/21/35/31/572213531.db2.gz	YNWKSVKIEWDXDD-QMMMGPOBSA-N	0	0	168.148	0.356	10	30		ACEERN
CCO[C@@H](C)OC(C#N)C#N	36466261	572213789	/nfs/dbraw/zinc/21/37/89/572213789.db2.gz	NJALXPYXKAGPTQ-ZCFIWIBFSA-N	0	0	154.169	0.801	10	30		ACEERN
COC(OC)C(=O)C=C(C)O	687712822	572213875	/nfs/dbraw/zinc/21/38/75/572213875.db2.gz	SGYFEWGWGOHDPD-XQRVVYSFSA-N	0	0	160.169	0.636	10	30		ACEERN
CCCOC(=N)NC#N	196474454	572214093	/nfs/dbraw/zinc/21/40/93/572214093.db2.gz	OETKNXOPZCFYIC-UHFFFAOYSA-N	0	0	127.147	0.209	10	30		ACEERN
C=CC[C@H](CC[NH3+])S(=O)(=O)[O-]	113646844	572214173	/nfs/dbraw/zinc/21/41/73/572214173.db2.gz	ZMIFGZZTVDGEDF-ZCFIWIBFSA-N	0	0	179.241	0.168	10	30		ACEERN
COCO[C@H](C=O)C(C)C	36466205	572214183	/nfs/dbraw/zinc/21/41/83/572214183.db2.gz	GPKGZPTUXLPATG-SSDOTTSWSA-N	0	0	146.186	0.830	10	30		ACEERN
C=CCNC(=O)[C@H](C)NOCC	70267419	572214256	/nfs/dbraw/zinc/21/42/56/572214256.db2.gz	GVRUDCJGVHJOPO-ZETCQYMHSA-N	0	0	172.228	0.218	10	30		ACEERN
C=CCNC(=O)[C@@H](C)NOCC	70267420	572214296	/nfs/dbraw/zinc/21/42/96/572214296.db2.gz	GVRUDCJGVHJOPO-SSDOTTSWSA-N	0	0	172.228	0.218	10	30		ACEERN
C#CCN1C(=O)[C@@H](C)[C@H](C)C1=O	117871642	572214312	/nfs/dbraw/zinc/21/43/12/572214312.db2.gz	MCGLPGJDNFRILE-BQBZGAKWSA-N	0	0	165.192	0.261	10	30		ACEERN
O=C1C=CC2(OCCO2)[C@@H]2C[C@H]12	140409957	572214467	/nfs/dbraw/zinc/21/44/67/572214467.db2.gz	RLNSMSLAYCLPQQ-NKWVEPMBSA-N	0	0	166.176	0.505	10	30		ACEERN
C=CC[C@@H](CC[NH3+])S(=O)(=O)[O-]	113646845	572214473	/nfs/dbraw/zinc/21/44/73/572214473.db2.gz	ZMIFGZZTVDGEDF-LURJTMIESA-N	0	0	179.241	0.168	10	30		ACEERN
C[C@H]1O[C@]1(C)C=O	36466042	572214499	/nfs/dbraw/zinc/21/44/99/572214499.db2.gz	QNGSMNKKKBGYJJ-RFZPGFLSSA-N	0	0	100.117	0.363	10	30		ACEERN
CC(C)[C@H](C=O)C(=O)N(C)C	36466306	572214565	/nfs/dbraw/zinc/21/45/65/572214565.db2.gz	WJWNZMFKBAGWEQ-ZETCQYMHSA-N	0	0	157.213	0.546	10	30		ACEERN
CCCCOC(=N)NC#N	196474482	572214618	/nfs/dbraw/zinc/21/46/18/572214618.db2.gz	IMLGETOHKAIEDM-UHFFFAOYSA-N	0	0	141.174	0.599	10	30		ACEERN
C=C[C@@H](O)OC	117796883	572214634	/nfs/dbraw/zinc/21/46/34/572214634.db2.gz	DIWQCPZQEPEQGB-BYPYZUCNSA-N	0	0	88.106	0.137	10	30		ACEERN
C=C(CO)CC#CC	196474880	572214741	/nfs/dbraw/zinc/21/47/41/572214741.db2.gz	VRJDHLSMNIMSCA-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
C[NH+](C)CCONCCCCC#N	393361695	572214825	/nfs/dbraw/zinc/21/48/25/572214825.db2.gz	GGGWFRTVNVXGPT-UHFFFAOYSA-N	0	0	185.271	0.763	10	30		ACEERN
CC(C)OC(=N)NC#N	196474469	572214981	/nfs/dbraw/zinc/21/49/81/572214981.db2.gz	KGLBKUWBDATGFC-UHFFFAOYSA-N	0	0	127.147	0.207	10	30		ACEERN
CC1=CC=C[C@](C)(O)C1=O	196480042	572215008	/nfs/dbraw/zinc/21/50/08/572215008.db2.gz	LRFLBYDSXWDNOO-QMMMGPOBSA-N	0	0	138.166	0.823	10	30		ACEERN
C[C@H](C#N)CN1CCC(C(N)=O)CC1	36667804	572218068	/nfs/dbraw/zinc/21/80/68/572218068.db2.gz	WEBYEQIVVRFEIW-MRVPVSSYSA-N	0	0	195.266	0.343	10	30		ACEERN
Cc1nc(N)nc(N=[N+]=[N-])n1	196477679	572215187	/nfs/dbraw/zinc/21/51/87/572215187.db2.gz	GTZVNYUZVMPNNC-UHFFFAOYSA-N	0	0	151.133	0.704	10	30		ACEERN
C=CCn1nccc1C#N	168042649	572215253	/nfs/dbraw/zinc/21/52/53/572215253.db2.gz	OZIBVSINVBQGLW-UHFFFAOYSA-N	0	0	133.154	0.941	10	30		ACEERN
C=CC[C@@H](CO)C(=O)OC	117946086	572215284	/nfs/dbraw/zinc/21/52/84/572215284.db2.gz	BFHILZJGVPRBNV-LURJTMIESA-N	0	0	144.170	0.344	10	30		ACEERN
C=C[C@H](O)OC	117796880	572215465	/nfs/dbraw/zinc/21/54/65/572215465.db2.gz	DIWQCPZQEPEQGB-SCSAIBSYSA-N	0	0	88.106	0.137	10	30		ACEERN
C=CC[C@H](CO)C(=O)OC	117946083	572215496	/nfs/dbraw/zinc/21/54/96/572215496.db2.gz	BFHILZJGVPRBNV-ZCFIWIBFSA-N	0	0	144.170	0.344	10	30		ACEERN
CN(CC#N)C1(C#N)CCC1	687712871	572215592	/nfs/dbraw/zinc/21/55/92/572215592.db2.gz	JIXYAZDMEROHSA-UHFFFAOYSA-N	0	0	149.197	0.888	10	30		ACEERN
CC(C)N(CC#N)Cc1ncon1	687795769	572215603	/nfs/dbraw/zinc/21/56/03/572215603.db2.gz	RHUMYNZCSZGQQJ-UHFFFAOYSA-N	0	0	180.211	0.804	10	30		ACEERN
Cc1cc(C)n(C[C@@H](C)/C(N)=N/O)n1	36678572	572218058	/nfs/dbraw/zinc/21/80/58/572218058.db2.gz	HQDFMPNASINSBQ-ZCFIWIBFSA-N	0	0	196.254	0.882	10	30		ACEERN
CC1=CC=C[C@@](C)(O)C1=O	196480029	572215963	/nfs/dbraw/zinc/21/59/63/572215963.db2.gz	LRFLBYDSXWDNOO-MRVPVSSYSA-N	0	0	138.166	0.823	10	30		ACEERN
C/C=C\C(=O)CCS(C)(=O)=O	687712826	572215964	/nfs/dbraw/zinc/21/59/64/572215964.db2.gz	NAGYQCMNNSNEFN-ARJAWSKDSA-N	0	0	176.237	0.566	10	30		ACEERN
C/C=C/C(=O)CCS(C)(=O)=O	687712827	572216028	/nfs/dbraw/zinc/21/60/28/572216028.db2.gz	NAGYQCMNNSNEFN-ONEGZZNKSA-N	0	0	176.237	0.566	10	30		ACEERN
C#CCNC(=O)c1cccc(F)c1N	117917863	572216082	/nfs/dbraw/zinc/21/60/82/572216082.db2.gz	PCGJCPXIHHUWKQ-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CCN1C(=O)[C@@H](C)[C@@H](C)C1=O	117871639	572216092	/nfs/dbraw/zinc/21/60/92/572216092.db2.gz	MCGLPGJDNFRILE-KNVOCYPGSA-N	0	0	165.192	0.261	10	30		ACEERN
OCCC#CC(F)(F)F	196207030	572216110	/nfs/dbraw/zinc/21/61/10/572216110.db2.gz	JRLGQPVSCRWTEG-UHFFFAOYSA-N	0	0	138.088	0.935	10	30		ACEERN
C#Cc1ccc2c(=O)n(C)cnc2c1	117899493	572216183	/nfs/dbraw/zinc/21/61/83/572216183.db2.gz	NJBLFEVSHGGZDY-UHFFFAOYSA-N	0	0	184.198	0.915	10	30		ACEERN
C=C[C@@H](CO)C(C)(C)O	196213166	572216187	/nfs/dbraw/zinc/21/61/87/572216187.db2.gz	ATDYYCGSARNBKM-LURJTMIESA-N	0	0	130.187	0.552	10	30		ACEERN
C[C@H](C#N)CN1CCCC1=O	36677052	572218120	/nfs/dbraw/zinc/21/81/20/572218120.db2.gz	ACRXKKYNETYUMB-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
COC(CC#C[C@H](C)O)OC	196208289	572216242	/nfs/dbraw/zinc/21/62/42/572216242.db2.gz	QFNHNXXGUAOHOF-ZETCQYMHSA-N	0	0	158.197	0.380	10	30		ACEERN
CNC(C)=C(C(C)=O)C(C)=O	196213692	572216287	/nfs/dbraw/zinc/21/62/87/572216287.db2.gz	GCYOCHBPFCHFSS-UHFFFAOYSA-N	0	0	155.197	0.658	10	30		ACEERN
CCC#C[C@@H](C)OCCO	196209760	572216295	/nfs/dbraw/zinc/21/62/95/572216295.db2.gz	RWOBPMBTVHSSIR-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
O=CC[C@H]1CSCC1=O	196211908	572216318	/nfs/dbraw/zinc/21/63/18/572216318.db2.gz	MJALFZDKTPTFDR-YFKPBYRVSA-N	0	0	144.195	0.508	10	30		ACEERN
C#CC#C[C@H](O)C(C)C	196209577	572216341	/nfs/dbraw/zinc/21/63/41/572216341.db2.gz	FJDFOBBJLLRUAK-QMMMGPOBSA-N	0	0	122.167	0.640	10	30		ACEERN
O=CC[C@@H]1CSCC1=O	196211915	572216387	/nfs/dbraw/zinc/21/63/87/572216387.db2.gz	MJALFZDKTPTFDR-RXMQYKEDSA-N	0	0	144.195	0.508	10	30		ACEERN
CCC(=O)C#CC(C)(C)O	196211584	572216478	/nfs/dbraw/zinc/21/64/78/572216478.db2.gz	XUHZEZBVAYBFCY-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
COC(=O)C1=CC(=O)C[C@H]1OC	196206204	572216483	/nfs/dbraw/zinc/21/64/83/572216483.db2.gz	KYEKIQXAVGSISI-SSDOTTSWSA-N	0	0	170.164	0.074	10	30		ACEERN
COC(CC#C[C@@H](C)O)OC	196208297	572216691	/nfs/dbraw/zinc/21/66/91/572216691.db2.gz	QFNHNXXGUAOHOF-SSDOTTSWSA-N	0	0	158.197	0.380	10	30		ACEERN
CC(C)COCC=O	43803682	572218129	/nfs/dbraw/zinc/21/81/29/572218129.db2.gz	CRRCPDBCAMWEMU-UHFFFAOYSA-N	0	0	116.160	0.858	10	30		ACEERN
COC(=O)C1=CC(=O)C[C@@H]1OC	196206208	572216704	/nfs/dbraw/zinc/21/67/04/572216704.db2.gz	KYEKIQXAVGSISI-ZETCQYMHSA-N	0	0	170.164	0.074	10	30		ACEERN
CCOC(=S)N=C(N)OCC	140442584	572216714	/nfs/dbraw/zinc/21/67/14/572216714.db2.gz	BNENIEWMSIXOJU-UHFFFAOYSA-N	0	0	176.241	0.659	10	30		ACEERN
O=C1CCCC2=C1C(=O)OC2	196213455	572216758	/nfs/dbraw/zinc/21/67/58/572216758.db2.gz	CPHNEJXFPZPAIQ-UHFFFAOYSA-N	0	0	152.149	0.593	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])CCOC[C@H]1C	300981019	572216962	/nfs/dbraw/zinc/21/69/62/572216962.db2.gz	IDKQELYXPFGZEX-PSASIEDQSA-N	0	0	199.250	0.642	10	30		ACEERN
COCCN[C@@]1(C#N)CCCOCC1	83426193	572216994	/nfs/dbraw/zinc/21/69/94/572216994.db2.gz	CNWSUMMUJOKTDX-JTQLQIEISA-N	0	0	198.266	0.685	10	30		ACEERN
C[C@@H](C#N)CN1CCO[C@H](C)C1	36668836	572217012	/nfs/dbraw/zinc/21/70/12/572217012.db2.gz	QAXKJWWJDPSYRA-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
Cc1cc(C)n(C[C@H](C)/C(N)=N/O)n1	36678573	572218158	/nfs/dbraw/zinc/21/81/58/572218158.db2.gz	HQDFMPNASINSBQ-LURJTMIESA-N	0	0	196.254	0.882	10	30		ACEERN
CN(CC=O)C[C@H]1CCCO1	43803435	572217203	/nfs/dbraw/zinc/21/72/03/572217203.db2.gz	JDRKJQPBLFAPKF-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC(=NO)CC1	20421885	572217220	/nfs/dbraw/zinc/21/72/20/572217220.db2.gz	NOIHXJQKHHTFPX-SSDOTTSWSA-N	0	0	199.254	0.047	10	30		ACEERN
Cc1cc(=O)[nH]c(SCC=O)n1	43803958	572217254	/nfs/dbraw/zinc/21/72/54/572217254.db2.gz	LELNZJCYBUBKFE-UHFFFAOYSA-N	0	0	184.220	0.369	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])CCOC[C@@H]1C	300981024	572217266	/nfs/dbraw/zinc/21/72/66/572217266.db2.gz	IDKQELYXPFGZEX-WCBMZHEXSA-N	0	0	199.250	0.642	10	30		ACEERN
CC(=O)N=C(N)c1ccccc1	196200320	572217280	/nfs/dbraw/zinc/21/72/80/572217280.db2.gz	FYMUWEKGEOTFAW-UHFFFAOYSA-N	0	0	162.192	0.938	10	30		ACEERN
C=C(C)CCNC(=O)c1cn(C)nn1	687796245	572217344	/nfs/dbraw/zinc/21/73/44/572217344.db2.gz	LKSRNKFNQJOTFM-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H]1COCCO1	687796276	572218175	/nfs/dbraw/zinc/21/81/75/572218175.db2.gz	GTCJWUXMCWWUJX-VIFPVBQESA-N	0	0	199.250	0.484	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1COCCO1	687796275	572217376	/nfs/dbraw/zinc/21/73/76/572217376.db2.gz	GTCJWUXMCWWUJX-SECBINFHSA-N	0	0	199.250	0.484	10	30		ACEERN
Cc1nccn1C[C@H](C)/C(N)=N/O	36678587	572217458	/nfs/dbraw/zinc/21/74/58/572217458.db2.gz	WHQQLULMXZAFSL-LURJTMIESA-N	0	0	182.227	0.574	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCOC[C@@H]1C	300981027	572217539	/nfs/dbraw/zinc/21/75/39/572217539.db2.gz	IDKQELYXPFGZEX-WPRPVWTQSA-N	0	0	199.250	0.642	10	30		ACEERN
C=C(C)CCNC(=O)C1OCCCO1	687796283	572217711	/nfs/dbraw/zinc/21/77/11/572217711.db2.gz	PBNQZRQCYQQSDR-UHFFFAOYSA-N	0	0	199.250	0.832	10	30		ACEERN
CC[C@@H]1CO[C@H](C)CN1CC=O	43803410	572217843	/nfs/dbraw/zinc/21/78/43/572217843.db2.gz	UWEVVMNJEONPIR-RKDXNWHRSA-N	0	0	171.240	0.685	10	30		ACEERN
C=CCN1CCC(=O)[C@]12CO[C@H](C)C2	711974205	572218202	/nfs/dbraw/zinc/21/82/02/572218202.db2.gz	RFCULLLNGIFUIL-KOLCDFICSA-N	0	0	195.262	0.995	10	30		ACEERN
N#C[C@@]1(NCCCO)CCCOCC1	83426198	572217914	/nfs/dbraw/zinc/21/79/14/572217914.db2.gz	IZRUWZIFKJXBSS-SNVBAGLBSA-N	0	0	198.266	0.421	10	30		ACEERN
CN(CC=O)C[C@@H]1CCCO1	43803432	572217953	/nfs/dbraw/zinc/21/79/53/572217953.db2.gz	JDRKJQPBLFAPKF-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC(=NO)CC1	20421886	572218251	/nfs/dbraw/zinc/21/82/51/572218251.db2.gz	NOIHXJQKHHTFPX-ZETCQYMHSA-N	0	0	199.254	0.047	10	30		ACEERN
C=CCN1CCC(=O)[C@]12CO[C@@H](C)C2	711974209	572218263	/nfs/dbraw/zinc/21/82/63/572218263.db2.gz	RFCULLLNGIFUIL-ONGXEEELSA-N	0	0	195.262	0.995	10	30		ACEERN
CC[C@H]1CO[C@H](C)CN1CC=O	43803413	572218283	/nfs/dbraw/zinc/21/82/83/572218283.db2.gz	UWEVVMNJEONPIR-BDAKNGLRSA-N	0	0	171.240	0.685	10	30		ACEERN
C=CCN1CCC(=O)[C@@]12CO[C@H](C)C2	711974207	572218563	/nfs/dbraw/zinc/21/85/63/572218563.db2.gz	RFCULLLNGIFUIL-MWLCHTKSSA-N	0	0	195.262	0.995	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCOC[C@H]1C	300981022	572218602	/nfs/dbraw/zinc/21/86/02/572218602.db2.gz	IDKQELYXPFGZEX-SCZZXKLOSA-N	0	0	199.250	0.642	10	30		ACEERN
C[C@@H](C#N)CN1CCC[C@@H]1C(N)=O	36668451	572218701	/nfs/dbraw/zinc/21/87/01/572218701.db2.gz	CCMSQGGUTACHGX-JGVFFNPUSA-N	0	0	181.239	0.096	10	30		ACEERN
CC(C)OCCOCC=O	43803703	572218745	/nfs/dbraw/zinc/21/87/45/572218745.db2.gz	SOTWRFIHSIIDBM-UHFFFAOYSA-N	0	0	146.186	0.627	10	30		ACEERN
C[C@H](Cn1ccnc1)/C(N)=N/O	36678530	572218774	/nfs/dbraw/zinc/21/87/74/572218774.db2.gz	JHEFULBGRGIKPQ-ZCFIWIBFSA-N	0	0	168.200	0.266	10	30		ACEERN
C=C(C)/C=C\[C@@H](O)CO	220552153	572218796	/nfs/dbraw/zinc/21/87/96/572218796.db2.gz	ICQORGBCNMUBGX-KFOINNEUSA-N	0	0	128.171	0.472	10	30		ACEERN
C=C(C)CCNC(=O)[C@H](C)NC(C)=O	687796274	572218799	/nfs/dbraw/zinc/21/87/99/572218799.db2.gz	FWWXVOXGFCJTRO-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
C#CCN1CCC(=O)[C@@]12CCO[C@H]2C	711973261	572218815	/nfs/dbraw/zinc/21/88/15/572218815.db2.gz	FKPOZNHUJSIFRF-ONGXEEELSA-N	0	0	193.246	0.442	10	30		ACEERN
C#CCN1CCC(=O)[C@]12CCO[C@@H]2C	711973260	572218842	/nfs/dbraw/zinc/21/88/42/572218842.db2.gz	FKPOZNHUJSIFRF-MWLCHTKSSA-N	0	0	193.246	0.442	10	30		ACEERN
C=C(C)CCNC(=O)CCNC(C)=O	687796281	572218952	/nfs/dbraw/zinc/21/89/52/572218952.db2.gz	LQHBJWZYVBRGFH-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C[C@H]1CN(C[C@@H](C)C#N)CCO1	36668838	572218889	/nfs/dbraw/zinc/21/88/89/572218889.db2.gz	QAXKJWWJDPSYRA-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
COCCN[C@]1(C#N)CCCOCC1	83426192	572219082	/nfs/dbraw/zinc/21/90/82/572219082.db2.gz	CNWSUMMUJOKTDX-SNVBAGLBSA-N	0	0	198.266	0.685	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1CCC(=O)N1	687796250	572219119	/nfs/dbraw/zinc/21/91/19/572219119.db2.gz	WHQRCOYOEJWPDZ-MRVPVSSYSA-N	0	0	196.250	0.347	10	30		ACEERN
CC[C@H]1CO[C@@H](C)CN1CC=O	43803418	572219295	/nfs/dbraw/zinc/21/92/95/572219295.db2.gz	UWEVVMNJEONPIR-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
CC[C@@H]1CO[C@@H](C)CN1CC=O	43803416	572219382	/nfs/dbraw/zinc/21/93/82/572219382.db2.gz	UWEVVMNJEONPIR-DTWKUNHWSA-N	0	0	171.240	0.685	10	30		ACEERN
C=C(C)CCNC(=O)CN(C)C(C)=O	687796282	572219455	/nfs/dbraw/zinc/21/94/55/572219455.db2.gz	NYLSOZWMSDVYGP-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
N#C[C@]1(NCCCO)CCCOCC1	83426199	572219532	/nfs/dbraw/zinc/21/95/32/572219532.db2.gz	IZRUWZIFKJXBSS-JTQLQIEISA-N	0	0	198.266	0.421	10	30		ACEERN
C=C(C)CCNC(=O)[C@H](C)NC(N)=O	687796288	572219564	/nfs/dbraw/zinc/21/95/64/572219564.db2.gz	ZYJIRMIPYQUOBB-ZETCQYMHSA-N	0	0	199.254	0.126	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCCOCC1	83426263	572219608	/nfs/dbraw/zinc/21/96/08/572219608.db2.gz	KZCJEQDDPRTFAW-JTQLQIEISA-N	0	0	199.250	0.786	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H](C)NC(C)=O	687796273	572219643	/nfs/dbraw/zinc/21/96/43/572219643.db2.gz	FWWXVOXGFCJTRO-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C#C[C@@H](C)[NH2+]C/C=C(/C)C(=O)[O-]	235195883	572219651	/nfs/dbraw/zinc/21/96/51/572219651.db2.gz	DHWKLJBCXNFAMJ-GRKOMRHMSA-N	0	0	167.208	0.629	10	30		ACEERN
C[C@H](C#N)NCC[C@H]1CCOC1	235197309	572219765	/nfs/dbraw/zinc/21/97/65/572219765.db2.gz	VOBWVHOHFUFQSA-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)CN1CCC[C@@H]1C(N)=O	36668449	572219780	/nfs/dbraw/zinc/21/97/80/572219780.db2.gz	CCMSQGGUTACHGX-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
Cc1nccn1C[C@@H](C)/C(N)=N/O	36678586	572219814	/nfs/dbraw/zinc/21/98/14/572219814.db2.gz	WHQQLULMXZAFSL-ZCFIWIBFSA-N	0	0	182.227	0.574	10	30		ACEERN
C=C(OC)[C@@H](C)O	220985869	572219908	/nfs/dbraw/zinc/21/99/08/572219908.db2.gz	GLTCLVCBOXBGJM-SCSAIBSYSA-N	0	0	102.133	0.527	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H](C)NC(N)=O	687796287	572219922	/nfs/dbraw/zinc/21/99/22/572219922.db2.gz	ZYJIRMIPYQUOBB-SSDOTTSWSA-N	0	0	199.254	0.126	10	30		ACEERN
CNC1(C#N)CCC2(CC1)OCCO2	20378252	572219927	/nfs/dbraw/zinc/21/99/27/572219927.db2.gz	FBEAJHFRIVVMHY-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C=C(C)CCNC(=O)Cn1ccnn1	687796240	572220011	/nfs/dbraw/zinc/22/00/11/572220011.db2.gz	DOYLCPISRWKQDN-UHFFFAOYSA-N	0	0	194.238	0.361	10	30		ACEERN
C=CCN1CCC(=O)[C@@]12CO[C@@H](C)C2	711974203	572220065	/nfs/dbraw/zinc/22/00/65/572220065.db2.gz	RFCULLLNGIFUIL-GXSJLCMTSA-N	0	0	195.262	0.995	10	30		ACEERN
COC(=O)[C@@H](C#N)[C@H]1CCC(=O)C1	687822426	572220080	/nfs/dbraw/zinc/22/00/80/572220080.db2.gz	CBOFZGUAFSPRFQ-XPUUQOCRSA-N	0	0	181.191	0.668	10	30		ACEERN
COC(=O)[C@H](C#N)[C@@H]1CCC(=O)C1	687822423	572220171	/nfs/dbraw/zinc/22/01/71/572220171.db2.gz	CBOFZGUAFSPRFQ-HTRCEHHLSA-N	0	0	181.191	0.668	10	30		ACEERN
C#CC(CC)(CC)NC(=O)CO	36761582	572220222	/nfs/dbraw/zinc/22/02/22/572220222.db2.gz	CAFMKKSKVRVSCI-UHFFFAOYSA-N	0	0	169.224	0.287	10	30		ACEERN
CC(C)n1nccc1C#CCO	300760049	572220293	/nfs/dbraw/zinc/22/02/93/572220293.db2.gz	NGOLEQXUULCUMK-UHFFFAOYSA-N	0	0	164.208	0.808	10	30		ACEERN
C#CCN1CCC(=O)[C@@]12CCO[C@@H]2C	711973259	572220329	/nfs/dbraw/zinc/22/03/29/572220329.db2.gz	FKPOZNHUJSIFRF-KOLCDFICSA-N	0	0	193.246	0.442	10	30		ACEERN
COC(=O)[C@@H](C#N)[C@@H]1CCC(=O)C1	687822425	572220375	/nfs/dbraw/zinc/22/03/75/572220375.db2.gz	CBOFZGUAFSPRFQ-SVRRBLITSA-N	0	0	181.191	0.668	10	30		ACEERN
CCS(=O)(=O)CCCCC=O	83444518	572220527	/nfs/dbraw/zinc/22/05/27/572220527.db2.gz	UZCWUGGPWLLAII-UHFFFAOYSA-N	0	0	178.253	0.790	10	30		ACEERN
C=C[C@H](O[C@H]1CCOC1)C(=O)OC	300986869	572220529	/nfs/dbraw/zinc/22/05/29/572220529.db2.gz	IWOPPQFSKFHUAH-YUMQZZPRSA-N	0	0	186.207	0.520	10	30		ACEERN
CC(C)[C@@](C)(C#N)NC(=O)CO	36761603	572220963	/nfs/dbraw/zinc/22/09/63/572220963.db2.gz	MXNOBWFKJTYWNX-MRVPVSSYSA-N	0	0	170.212	0.033	10	30		ACEERN
C=CCCCO[C@@H](C[NH3+])C(=O)[O-]	300984012	572221101	/nfs/dbraw/zinc/22/11/01/572221101.db2.gz	INAQWXUSOFEDRM-ZETCQYMHSA-N	0	0	173.212	0.381	10	30		ACEERN
COC(=O)[C@H](C#N)[C@H]1CCC(=O)C1	687822424	572221163	/nfs/dbraw/zinc/22/11/63/572221163.db2.gz	CBOFZGUAFSPRFQ-POYBYMJQSA-N	0	0	181.191	0.668	10	30		ACEERN
CC1(C)CO[C@H]1C=O	20442891	572221178	/nfs/dbraw/zinc/22/11/78/572221178.db2.gz	RIBFGVCXZVHOLQ-YFKPBYRVSA-N	0	0	114.144	0.610	10	30		ACEERN
CCCN[C@@]1(C#N)CN2CCC1CC2	20442401	572221350	/nfs/dbraw/zinc/22/13/50/572221350.db2.gz	XMKVHZTYHCYJAJ-NSHDSACASA-N	0	0	193.294	0.974	10	30		ACEERN
CON=C1COc2cccnc21	393364654	572221506	/nfs/dbraw/zinc/22/15/06/572221506.db2.gz	AXKBLCYZWGIOGY-UHFFFAOYSA-N	0	0	164.164	0.825	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCO[C@@H]1CC	234107702	572222228	/nfs/dbraw/zinc/22/22/28/572222228.db2.gz	QFRZOZFJPZPVGM-XHNCKOQMSA-N	0	0	168.240	0.267	10	30		ACEERN
CC[C@@](C)(O)C[NH2+]CCC#N	83465276	572221768	/nfs/dbraw/zinc/22/17/68/572221768.db2.gz	VQUFXJSMBVDYNZ-MRVPVSSYSA-N	0	0	156.229	0.651	10	30		ACEERN
C=C[C@@H](O[C@@H]1CCOC1)C(=O)OC	300986862	572221849	/nfs/dbraw/zinc/22/18/49/572221849.db2.gz	IWOPPQFSKFHUAH-HTQZYQBOSA-N	0	0	186.207	0.520	10	30		ACEERN
CC[C@](C)(O)C[NH2+]CCC#N	83465275	572221923	/nfs/dbraw/zinc/22/19/23/572221923.db2.gz	VQUFXJSMBVDYNZ-QMMMGPOBSA-N	0	0	156.229	0.651	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCC[C@@H]21	687797594	572223790	/nfs/dbraw/zinc/22/37/90/572223790.db2.gz	JAMKLLGDQYPUKG-BQBZGAKWSA-N	0	0	150.181	0.521	10	30		ACEERN
C=C[C@H](NN)c1cc(C)n(C)n1	300757404	572222102	/nfs/dbraw/zinc/22/21/02/572222102.db2.gz	KQNJTDFFOBLRAQ-ZETCQYMHSA-N	0	0	166.228	0.419	10	30		ACEERN
CC(C)(C)C#CCNN1CCOCC1	300747835	572222190	/nfs/dbraw/zinc/22/21/90/572222190.db2.gz	JXUYBHZVSSHKFZ-UHFFFAOYSA-N	0	0	196.294	0.873	10	30		ACEERN
CC(C)[C@](C)(C#N)NC(=O)CO	36761604	572223008	/nfs/dbraw/zinc/22/30/08/572223008.db2.gz	MXNOBWFKJTYWNX-QMMMGPOBSA-N	0	0	170.212	0.033	10	30		ACEERN
C#C[C@H](O)[C@@H]1CCO[C@@H]1CC	234111636	572223051	/nfs/dbraw/zinc/22/30/51/572223051.db2.gz	VKSMMWALLHQJEL-XHNCKOQMSA-N	0	0	154.209	0.796	10	30		ACEERN
C=C[C@@H](O[C@H]1CCOC1)C(=O)OC	300986865	572223241	/nfs/dbraw/zinc/22/32/41/572223241.db2.gz	IWOPPQFSKFHUAH-JGVFFNPUSA-N	0	0	186.207	0.520	10	30		ACEERN
C=CCOC(=O)NCC(C)(C)O	83467061	572223736	/nfs/dbraw/zinc/22/37/36/572223736.db2.gz	FVPCNEMCMVBFOQ-UHFFFAOYSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCCOCCNc1cnnn1C	300985699	572224850	/nfs/dbraw/zinc/22/48/50/572224850.db2.gz	SRXBVZQQVATJPF-UHFFFAOYSA-N	0	0	196.254	0.820	10	30		ACEERN
CCC(C)(C)OC/C(N)=N/O	20516441	572223981	/nfs/dbraw/zinc/22/39/81/572223981.db2.gz	OSCIKPWONJYNST-UHFFFAOYSA-N	0	0	160.217	0.938	10	30		ACEERN
C#CC(=O)NCC(O)(CC)CC	83467725	572224130	/nfs/dbraw/zinc/22/41/30/572224130.db2.gz	DSFVRAGMHFJYAA-UHFFFAOYSA-N	0	0	169.224	0.287	10	30		ACEERN
N#CCN1C(=O)[C@@H]2CCC[C@H]21	687797596	572224254	/nfs/dbraw/zinc/22/42/54/572224254.db2.gz	JAMKLLGDQYPUKG-RNFRBKRXSA-N	0	0	150.181	0.521	10	30		ACEERN
C=C[C@@H](C)[NH2+]C/C=C/C(=O)[O-]	235199265	572224282	/nfs/dbraw/zinc/22/42/82/572224282.db2.gz	YNTWDXIVWNZOGA-SMMXGFFBSA-N	0	0	155.197	0.791	10	30		ACEERN
C=C(C)C(=O)CCS(C)(=O)=O	687797440	572224293	/nfs/dbraw/zinc/22/42/93/572224293.db2.gz	QNVSZUJHQKLCPY-UHFFFAOYSA-N	0	0	176.237	0.566	10	30		ACEERN
C#CCOc1cc(CO)cc(CO)c1	113138883	572224411	/nfs/dbraw/zinc/22/44/11/572224411.db2.gz	AVALJSLMPCGSJR-UHFFFAOYSA-N	0	0	192.214	0.683	10	30		ACEERN
C=C[C@@H](NCC)C(=O)OC	300772960	572224591	/nfs/dbraw/zinc/22/45/91/572224591.db2.gz	BRPMITGPMQQTGS-ZCFIWIBFSA-N	0	0	143.186	0.324	10	30		ACEERN
C#CCNC(=O)[C@@H](C)CSC	300718949	572225174	/nfs/dbraw/zinc/22/51/74/572225174.db2.gz	BBEWUKAQWSEYKB-ZETCQYMHSA-N	0	0	171.265	0.735	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCC[C@H]21	687797595	572225235	/nfs/dbraw/zinc/22/52/35/572225235.db2.gz	JAMKLLGDQYPUKG-NKWVEPMBSA-N	0	0	150.181	0.521	10	30		ACEERN
C#CCC[C@H](O)/C=C\C(=O)OCC	221255947	572225266	/nfs/dbraw/zinc/22/52/66/572225266.db2.gz	HZCYXFQTZHCHQL-FUOZMLNRSA-N	0	0	182.219	0.880	10	30		ACEERN
C#C[C@@](C)(O)C(F)F	220887963	572225320	/nfs/dbraw/zinc/22/53/20/572225320.db2.gz	VKLIQGDUIOAXHV-RXMQYKEDSA-N	0	0	120.098	0.636	10	30		ACEERN
N#CCN1C(=O)[C@@H]2CCC[C@@H]21	687797597	572225562	/nfs/dbraw/zinc/22/55/62/572225562.db2.gz	JAMKLLGDQYPUKG-RQJHMYQMSA-N	0	0	150.181	0.521	10	30		ACEERN
C[C@@H]1COCC[C@@]1(C#N)OCCCO	300985454	572225797	/nfs/dbraw/zinc/22/57/97/572225797.db2.gz	ISPUKTDPRXDRND-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
CNC(=CC(C)=O)CC[C@H](C)O	220965246	572225988	/nfs/dbraw/zinc/22/59/88/572225988.db2.gz	CBFWCYCZJOHRIS-QCCBYXMRSA-N	0	0	171.240	0.840	10	30		ACEERN
COc1ccc(C(=O)NO)nc1	146155583	572226137	/nfs/dbraw/zinc/22/61/37/572226137.db2.gz	JOODCSHRVZVKOJ-UHFFFAOYSA-N	0	0	168.152	0.209	10	30		ACEERN
C#Cc1ncc(C)n1C	221036239	572226180	/nfs/dbraw/zinc/22/61/80/572226180.db2.gz	WJJMFSRECVXKQO-UHFFFAOYSA-N	0	0	120.155	0.710	10	30		ACEERN
COC(C)(C)CN1CCOC[C@H]1C#N	687713031	572226354	/nfs/dbraw/zinc/22/63/54/572226354.db2.gz	QCEGCEHZHLGXIR-SECBINFHSA-N	0	0	198.266	0.636	10	30		ACEERN
C=C[C@H](NCC(=C)C)C(=O)OC	300990249	572226504	/nfs/dbraw/zinc/22/65/04/572226504.db2.gz	FPVRTRICGDXEQR-QMMMGPOBSA-N	0	0	169.224	0.880	10	30		ACEERN
Cc1nn(CC#N)c(C)c1CO	36868205	572226459	/nfs/dbraw/zinc/22/64/59/572226459.db2.gz	QEROGSUSGQLRHF-UHFFFAOYSA-N	0	0	165.196	0.516	10	30		ACEERN
C=C[C@@H]([NH2+]CC[C@@H]1CCCO1)C(=O)[O-]	300991072	572226508	/nfs/dbraw/zinc/22/65/08/572226508.db2.gz	FXEOWLKMQAMCFR-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
CC(=O)O[C@@H]1C=C[C@H](CC=O)O[C@H]1C	221265627	572226956	/nfs/dbraw/zinc/22/69/56/572226956.db2.gz	KSHVGOSKEGTVRR-FXBDTBDDSA-N	0	0	198.218	0.851	10	30		ACEERN
C#CCCC[C@H](O)[C@@H]1CCC(=O)O1	221201922	572227203	/nfs/dbraw/zinc/22/72/03/572227203.db2.gz	ZTZNVEYVXHORQZ-IUCAKERBSA-N	0	0	182.219	0.856	10	30		ACEERN
C=C1CN2CCC(=O)CCN2C1	221000115	572227269	/nfs/dbraw/zinc/22/72/69/572227269.db2.gz	JMQLXGZKLQSRDR-UHFFFAOYSA-N	0	0	166.224	0.438	10	30		ACEERN
C=C[C@@H](NCC(=C)C)C(=O)OC	300990241	572227462	/nfs/dbraw/zinc/22/74/62/572227462.db2.gz	FPVRTRICGDXEQR-MRVPVSSYSA-N	0	0	169.224	0.880	10	30		ACEERN
CN(CC#N)C[C@H](O)c1ccco1	687713440	572229257	/nfs/dbraw/zinc/22/92/57/572229257.db2.gz	OIQANZLXDPWLHC-QMMMGPOBSA-N	0	0	180.207	0.768	10	30		ACEERN
C#C[C@@H]1C[C@H]1CC=O	687822555	572227894	/nfs/dbraw/zinc/22/78/94/572227894.db2.gz	RYEIMBATIQCHDQ-RNFRBKRXSA-N	0	0	108.140	0.845	10	30		ACEERN
CO/N=C(\C)C(=O)COC(C)=O	221537762	572227931	/nfs/dbraw/zinc/22/79/31/572227931.db2.gz	VHCPPGVRDUBUQJ-VMPITWQZSA-N	0	0	173.168	0.141	10	30		ACEERN
C=C[C@H]([NH2+]CC[C@@H]1CCCO1)C(=O)[O-]	300991073	572228010	/nfs/dbraw/zinc/22/80/10/572228010.db2.gz	FXEOWLKMQAMCFR-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CC(C)(C)N[C@@H](C=C)C(=O)OC	300990041	572228033	/nfs/dbraw/zinc/22/80/33/572228033.db2.gz	FOHLDLCRXZDHAL-QMMMGPOBSA-N	0	0	181.235	0.715	10	30		ACEERN
C#CCCNC(=O)c1cc(C)n(C)n1	300746778	572230086	/nfs/dbraw/zinc/23/00/86/572230086.db2.gz	VUNVRSMQGHCGFB-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
CC1(C)CC(=O)N1CCC#N	687797540	572228132	/nfs/dbraw/zinc/22/81/32/572228132.db2.gz	DRADSPNYQPBQON-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
CN(CC#N)CCCc1ncno1	687713376	572228195	/nfs/dbraw/zinc/22/81/95/572228195.db2.gz	ICRSSINCFXCLLR-UHFFFAOYSA-N	0	0	180.211	0.458	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)[C@H]2C[C@H]2C1=O	300967144	572228258	/nfs/dbraw/zinc/22/82/58/572228258.db2.gz	RQUIISNDNANRJR-HRDYMLBCSA-N	0	0	191.230	0.649	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCOC[C@H]1C	300945197	572228458	/nfs/dbraw/zinc/22/84/58/572228458.db2.gz	DXHSGVYBYDOEBM-SCZZXKLOSA-N	0	0	197.234	0.089	10	30		ACEERN
CCN(CC#N)C(C)(C)CO	687797661	572228541	/nfs/dbraw/zinc/22/85/41/572228541.db2.gz	QKSWNEYFHGWHMA-UHFFFAOYSA-N	0	0	156.229	0.603	10	30		ACEERN
CN(CC#N)CCc1nnc(N)s1	687713379	572228552	/nfs/dbraw/zinc/22/85/52/572228552.db2.gz	PVYLEDFPVJTWJD-UHFFFAOYSA-N	0	0	197.267	0.118	10	30		ACEERN
CN(CC#N)C[C@@H](O)c1ccco1	687713439	572228582	/nfs/dbraw/zinc/22/85/82/572228582.db2.gz	OIQANZLXDPWLHC-MRVPVSSYSA-N	0	0	180.207	0.768	10	30		ACEERN
CCCN(CC#N)Cc1ncon1	687713449	572228693	/nfs/dbraw/zinc/22/86/93/572228693.db2.gz	ZDOIPUQMHYSXJA-UHFFFAOYSA-N	0	0	180.211	0.805	10	30		ACEERN
CCC1=NO[C@H](CN(C)CC#N)C1	687713438	572228855	/nfs/dbraw/zinc/22/88/55/572228855.db2.gz	LTLFXWCRUNFPGY-VIFPVBQESA-N	0	0	181.239	0.997	10	30		ACEERN
N#CCN(CC1(O)CCC1)C1CC1	687713354	572228877	/nfs/dbraw/zinc/22/88/77/572228877.db2.gz	CWPSEASZZNKRPJ-UHFFFAOYSA-N	0	0	180.251	0.889	10	30		ACEERN
C#CC(=O)NC/C=C\C	221501862	572229174	/nfs/dbraw/zinc/22/91/74/572229174.db2.gz	PYHGKUDPHGIIPK-HYXAFXHYSA-N	0	0	123.155	0.312	10	30		ACEERN
N#CCCN1CC(n2cncn2)C1	687713340	572229429	/nfs/dbraw/zinc/22/94/29/572229429.db2.gz	YTYPYZQKQBIXQC-UHFFFAOYSA-N	0	0	177.211	0.048	10	30		ACEERN
C#C[C@H]1C[C@H]1CC=O	687822554	572229459	/nfs/dbraw/zinc/22/94/59/572229459.db2.gz	RYEIMBATIQCHDQ-NKWVEPMBSA-N	0	0	108.140	0.845	10	30		ACEERN
C#C[C@H]1C[C@@H]1CC=O	687822553	572229521	/nfs/dbraw/zinc/22/95/21/572229521.db2.gz	RYEIMBATIQCHDQ-BQBZGAKWSA-N	0	0	108.140	0.845	10	30		ACEERN
CCC1=NO[C@@H](CN(C)CC#N)C1	687713437	572229689	/nfs/dbraw/zinc/22/96/89/572229689.db2.gz	LTLFXWCRUNFPGY-SECBINFHSA-N	0	0	181.239	0.997	10	30		ACEERN
C=C[C@H](SC[C@H](C)C[NH3+])C(=O)[O-]	300994746	572229744	/nfs/dbraw/zinc/22/97/44/572229744.db2.gz	JUAQUYDPPYMIGK-RQJHMYQMSA-N	0	0	189.280	0.954	10	30		ACEERN
C=C[C@@H](SC[C@@H](C)C[NH3+])C(=O)[O-]	300994548	572229787	/nfs/dbraw/zinc/22/97/87/572229787.db2.gz	JUAQUYDPPYMIGK-NKWVEPMBSA-N	0	0	189.280	0.954	10	30		ACEERN
C#C[C@H](NCC)c1cc(OC)n(C)n1	300992992	572229865	/nfs/dbraw/zinc/22/98/65/572229865.db2.gz	VQTGQJMIMJYWGE-QMMMGPOBSA-N	0	0	193.250	0.713	10	30		ACEERN
C#C[C@@H]1C[C@@H]1CC=O	687822556	572229917	/nfs/dbraw/zinc/22/99/17/572229917.db2.gz	RYEIMBATIQCHDQ-RQJHMYQMSA-N	0	0	108.140	0.845	10	30		ACEERN
C#C[C@@H](NCC)c1cc(OC)n(C)n1	300992990	572230055	/nfs/dbraw/zinc/23/00/55/572230055.db2.gz	VQTGQJMIMJYWGE-MRVPVSSYSA-N	0	0	193.250	0.713	10	30		ACEERN
Cc1oc(=O)oc1CN(C)CC#N	687713666	572230685	/nfs/dbraw/zinc/23/06/85/572230685.db2.gz	DGLHHDKLOSFZGK-UHFFFAOYSA-N	0	0	182.179	0.497	10	30		ACEERN
C=C(C)[C@H](O)[C@H](O)CC	220563268	572231126	/nfs/dbraw/zinc/23/11/26/572231126.db2.gz	ZOORDWOREFWTLY-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
C=C[C@@H]([NH2+]C(C)C)C(=O)[O-]	300771235	572231197	/nfs/dbraw/zinc/23/11/97/572231197.db2.gz	BENGHCLIFCJNRH-ZCFIWIBFSA-N	0	0	143.186	0.624	10	30		ACEERN
C=C[C@@H](SC[C@H](C)C[NH3+])C(=O)[O-]	300994742	572231292	/nfs/dbraw/zinc/23/12/92/572231292.db2.gz	JUAQUYDPPYMIGK-RNFRBKRXSA-N	0	0	189.280	0.954	10	30		ACEERN
CC(C)N[C@H](C#N)c1cnn(C)c1	36924628	572231315	/nfs/dbraw/zinc/23/13/15/572231315.db2.gz	BQVFRHHKSHNUIK-SECBINFHSA-N	0	0	178.239	0.983	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](O)CC	220563209	572231423	/nfs/dbraw/zinc/23/14/23/572231423.db2.gz	ZOORDWOREFWTLY-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
CC(C)(C)C#CC[N@@H+]1C[C@H](O)[C@H](O)C1	300764261	572231587	/nfs/dbraw/zinc/23/15/87/572231587.db2.gz	OJRHPEYZOLSEKF-AOOOYVTPSA-N	0	0	197.278	0.073	10	30		ACEERN
C[C@H](O)C(=O)Nc1ccc(C#N)cc1	36949556	572231690	/nfs/dbraw/zinc/23/16/90/572231690.db2.gz	SNQWVIXYLBHYHA-ZETCQYMHSA-N	0	0	190.202	0.878	10	30		ACEERN
CC#CC[C@H](O)[C@@](C)(O)CC	234133125	572231718	/nfs/dbraw/zinc/23/17/18/572231718.db2.gz	UBTHXPASGJVDDT-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
CC1CCN(C(=O)C/C(N)=N/O)CC1	36929621	572231721	/nfs/dbraw/zinc/23/17/21/572231721.db2.gz	AICCFHJNKQDVSZ-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](O)CC	220563057	572232047	/nfs/dbraw/zinc/23/20/47/572232047.db2.gz	ZOORDWOREFWTLY-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
CC#CC[C@@H](NN)c1cc(C)n(C)n1	300740859	572231972	/nfs/dbraw/zinc/23/19/72/572231972.db2.gz	APBKZYUQNYUXQO-SECBINFHSA-N	0	0	192.266	0.646	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1C[C@H]1C)C(=O)[O-]	300935966	572232059	/nfs/dbraw/zinc/23/20/59/572232059.db2.gz	CPOJYJQGUULTSL-VQVTYTSYSA-N	0	0	155.197	0.624	10	30		ACEERN
N#CCN(Cc1ncno1)C1CC1	687713716	572232235	/nfs/dbraw/zinc/23/22/35/572232235.db2.gz	UAXQMAMNKZLVRA-UHFFFAOYSA-N	0	0	178.195	0.558	10	30		ACEERN
C[C@]1(C#N)CSC[C@](C)(C#N)N1	20813988	572232335	/nfs/dbraw/zinc/23/23/35/572232335.db2.gz	WWFQQDZPYLJUID-YUMQZZPRSA-N	0	0	181.264	0.887	10	30		ACEERN
CC1=CC(=O)[C@@H]2OC[C@H]1O2	20760462	572232356	/nfs/dbraw/zinc/23/23/56/572232356.db2.gz	GKZKCTWRLLFBAF-RNFRBKRXSA-N	0	0	140.138	0.257	10	30		ACEERN
CCCN(CC#N)[C@@H]1CCNC1=O	687713636	572232528	/nfs/dbraw/zinc/23/25/28/572232528.db2.gz	NSRKFWLYZBGXOQ-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C#C[C@H](O)c1cc(OC)n(C)n1	300964666	572232638	/nfs/dbraw/zinc/23/26/38/572232638.db2.gz	OIHQTMPAKWMEPW-ZETCQYMHSA-N	0	0	166.180	0.095	10	30		ACEERN
C=C[C@H](O)c1cc(C)n(C)n1	300758790	572232753	/nfs/dbraw/zinc/23/27/53/572232753.db2.gz	LFGAGKWMJDMECK-QMMMGPOBSA-N	0	0	152.197	0.948	10	30		ACEERN
C#C[C@H](CC)OC(=O)COCC	393366797	572232759	/nfs/dbraw/zinc/23/27/59/572232759.db2.gz	GEYJBKVBOSCLKD-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
N#CCCN1CC(n2ccnc2)C1	687713613	572232851	/nfs/dbraw/zinc/23/28/51/572232851.db2.gz	UBSLQVITKCHXEU-UHFFFAOYSA-N	0	0	176.223	0.653	10	30		ACEERN
C#C[C@@H](CC)OC(=O)COCC	393366799	572233122	/nfs/dbraw/zinc/23/31/22/572233122.db2.gz	GEYJBKVBOSCLKD-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
CCCN(CC#N)[C@H]1CCNC1=O	687713637	572232945	/nfs/dbraw/zinc/23/29/45/572232945.db2.gz	NSRKFWLYZBGXOQ-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
CC1=CC(=O)[C@H]2CO[C@@H]1O2	20760466	572233395	/nfs/dbraw/zinc/23/33/95/572233395.db2.gz	ZQSSBAHXCSTURD-RNFRBKRXSA-N	0	0	140.138	0.257	10	30		ACEERN
C#CCNCc1cc(OC)n(C)n1	300993523	572233403	/nfs/dbraw/zinc/23/34/03/572233403.db2.gz	VUUBVRUFCGNVPL-UHFFFAOYSA-N	0	0	179.223	0.152	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](O)CC	220563135	572233596	/nfs/dbraw/zinc/23/35/96/572233596.db2.gz	ZOORDWOREFWTLY-RNFRBKRXSA-N	0	0	130.187	0.694	10	30		ACEERN
C[C@H](C#N)C[N@@H+]1CCC[C@H](C(N)=O)C1	36984929	572233714	/nfs/dbraw/zinc/23/37/14/572233714.db2.gz	WFIKVXNLISHQMR-BDAKNGLRSA-N	0	0	195.266	0.343	10	30		ACEERN
C#CCN(CCCC)CC(N)=O	42251127	572234283	/nfs/dbraw/zinc/23/42/83/572234283.db2.gz	GWIWHSKHUGPBSH-UHFFFAOYSA-N	0	0	168.240	0.207	10	30		ACEERN
C[C@H](C#N)NC[C@@H](O)C(F)(F)F	235205527	572234433	/nfs/dbraw/zinc/23/44/33/572234433.db2.gz	GZVLEOMHCUQECX-RFZPGFLSSA-N	0	0	182.145	0.411	10	30		ACEERN
C=C[C@@H](C)NCc1ncn(C)n1	235205087	572234482	/nfs/dbraw/zinc/23/44/82/572234482.db2.gz	WOOFOIJHQGEUIE-SSDOTTSWSA-N	0	0	166.228	0.479	10	30		ACEERN
COCCN(CC#N)[C@@H](C)COC	42266261	572234525	/nfs/dbraw/zinc/23/45/25/572234525.db2.gz	MTVFHWUGBZDTLW-VIFPVBQESA-N	0	0	186.255	0.493	10	30		ACEERN
COCCN(CC#N)[C@H](C)COC	42266262	572234786	/nfs/dbraw/zinc/23/47/86/572234786.db2.gz	MTVFHWUGBZDTLW-SECBINFHSA-N	0	0	186.255	0.493	10	30		ACEERN
CN1CC(=O)N(CCCCC#N)C1=O	42214143	572234934	/nfs/dbraw/zinc/23/49/34/572234934.db2.gz	DLFKTEVJUZXVHX-UHFFFAOYSA-N	0	0	195.222	0.574	10	30		ACEERN
CCC(=O)N(C)C[C@@H](C)/C(N)=N/O	42458943	572235302	/nfs/dbraw/zinc/23/53/02/572235302.db2.gz	BRVSUWWKAHZAQA-ZCFIWIBFSA-N	0	0	187.243	0.237	10	30		ACEERN
COC(=O)N(C)C[C@H](C)/C(N)=N/O	42459355	572235401	/nfs/dbraw/zinc/23/54/01/572235401.db2.gz	XCUOYNNOPAIISJ-YFKPBYRVSA-N	0	0	189.215	0.067	10	30		ACEERN
COC(=O)N(C)C[C@@H](C)/C(N)=N/O	42459357	572235548	/nfs/dbraw/zinc/23/55/48/572235548.db2.gz	XCUOYNNOPAIISJ-RXMQYKEDSA-N	0	0	189.215	0.067	10	30		ACEERN
CCC(=O)N(C)C[C@H](C)/C(N)=N/O	42458945	572235601	/nfs/dbraw/zinc/23/56/01/572235601.db2.gz	BRVSUWWKAHZAQA-LURJTMIESA-N	0	0	187.243	0.237	10	30		ACEERN
CC(C)(C#N)N1CCC1	687798365	572235960	/nfs/dbraw/zinc/23/59/60/572235960.db2.gz	CUJSCCONMPKOOJ-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
CCN(C[C@H]1CO1)C[C@@H](C)C#N	42447083	572236060	/nfs/dbraw/zinc/23/60/60/572236060.db2.gz	ZYMPJHKCLLHGSJ-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
CCCOc1cnc(/C(N)=N/O)cn1	70581906	572236459	/nfs/dbraw/zinc/23/64/59/572236459.db2.gz	JSVQVQYFXHUUSH-UHFFFAOYSA-N	0	0	196.210	0.360	10	30		ACEERN
C[C@H](/C(N)=N/O)N(C)CC(F)(F)F	43516080	572237605	/nfs/dbraw/zinc/23/76/05/572237605.db2.gz	NSXQFIZXVWFQBL-SCSAIBSYSA-N	0	0	199.176	0.615	10	30		ACEERN
N#CCc1nnc(Cc2cccnc2)[nH]1	70584252	572237854	/nfs/dbraw/zinc/23/78/54/572237854.db2.gz	KGZKZNMRZCXWJM-UHFFFAOYSA-N	0	0	199.217	0.857	10	30		ACEERN
CC[C@@H](OCCOC)/C(N)=N/O	43541020	572237903	/nfs/dbraw/zinc/23/79/03/572237903.db2.gz	UKJNPMLFAKOJNX-ZCFIWIBFSA-N	0	0	176.216	0.174	10	30		ACEERN
CC[C@H](SCCO)/C(N)=N/O	43542255	572237856	/nfs/dbraw/zinc/23/78/56/572237856.db2.gz	YWSPSJPWEKSAGV-YFKPBYRVSA-N	0	0	178.257	0.237	10	30		ACEERN
C=CCOC(=O)N[C@@H](CC)CO	70587646	572237917	/nfs/dbraw/zinc/23/79/17/572237917.db2.gz	KUTBMNJUSCFABB-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
N#CCc1nc(Cc2ccccn2)n[nH]1	70584211	572237929	/nfs/dbraw/zinc/23/79/29/572237929.db2.gz	NOYRWEMLGRJJFY-UHFFFAOYSA-N	0	0	199.217	0.857	10	30		ACEERN
CC[C@H](OCC1CC1)/C(N)=N/O	43541171	572237949	/nfs/dbraw/zinc/23/79/49/572237949.db2.gz	DPIGWOJXNBGARS-ZETCQYMHSA-N	0	0	172.228	0.938	10	30		ACEERN
CCCO[C@H](CC)/C(N)=N/O	43541519	572237951	/nfs/dbraw/zinc/23/79/51/572237951.db2.gz	CKBDYUDJXJONLF-ZCFIWIBFSA-N	0	0	160.217	0.938	10	30		ACEERN
N#Cc1cnc(OCCCO)cn1	70581777	572237965	/nfs/dbraw/zinc/23/79/65/572237965.db2.gz	SIOUDEDJZVCGIA-UHFFFAOYSA-N	0	0	179.179	0.109	10	30		ACEERN
N/C(COc1cccc(CO)c1)=N\O	43475813	572237971	/nfs/dbraw/zinc/23/79/71/572237971.db2.gz	KILBYPCDWUINOW-UHFFFAOYSA-N	0	0	196.206	0.304	10	30		ACEERN
CC[C@H](SCCOC)/C(N)=N/O	43542232	572238020	/nfs/dbraw/zinc/23/80/20/572238020.db2.gz	CCLHTMZFHSFTIO-LURJTMIESA-N	0	0	192.284	0.891	10	30		ACEERN
COCCc1nnc(CC#N)[nH]1	70584205	572238024	/nfs/dbraw/zinc/23/80/24/572238024.db2.gz	CZSXQOHWXBIJCM-UHFFFAOYSA-N	0	0	166.184	0.060	10	30		ACEERN
CC[C@H](/C(N)=N/O)N(C)CCOC	43540157	572238220	/nfs/dbraw/zinc/23/82/20/572238220.db2.gz	PNOHBMXEBZRLHI-SSDOTTSWSA-N	0	0	189.259	0.090	10	30		ACEERN
CC[C@@H](OCCCOC)/C(N)=N/O	43541631	572238308	/nfs/dbraw/zinc/23/83/08/572238308.db2.gz	RFDTYWRHNQLZEC-SSDOTTSWSA-N	0	0	190.243	0.565	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@H](O)COC	43556737	572238282	/nfs/dbraw/zinc/23/82/82/572238282.db2.gz	IXFVVGDGIPCWDE-IUCAKERBSA-N	0	0	186.255	0.228	10	30		ACEERN
C=C[C@@H](O)C[C@@H](O)/C=C/C(=O)OC	222682207	572238359	/nfs/dbraw/zinc/23/83/59/572238359.db2.gz	QQIIGUSVKLGIBX-VWFQECGMSA-N	0	0	186.207	0.014	10	30		ACEERN
CCCN(CC#N)[C@@H]1CCN(C)C1=O	70583527	572238415	/nfs/dbraw/zinc/23/84/15/572238415.db2.gz	YVSOJUZDCLPCSB-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCN1CCSC1	687798375	572238461	/nfs/dbraw/zinc/23/84/61/572238461.db2.gz	ARLPNQVHNVJVQH-UHFFFAOYSA-N	0	0	128.200	0.516	10	30		ACEERN
CCCOCc1n[nH]c(CC#N)n1	70584258	572238465	/nfs/dbraw/zinc/23/84/65/572238465.db2.gz	GAYRSTJHEAYESR-UHFFFAOYSA-N	0	0	180.211	0.797	10	30		ACEERN
CN[C@H](C#N)CSc1ncc[nH]1	234394411	572238608	/nfs/dbraw/zinc/23/86/08/572238608.db2.gz	JOAMTTOENCVLPF-ZCFIWIBFSA-N	0	0	182.252	0.613	10	30		ACEERN
N#CCc1nnc(Cc2ccncc2)[nH]1	70584240	572238734	/nfs/dbraw/zinc/23/87/34/572238734.db2.gz	YPJMKHLYKCWYGS-UHFFFAOYSA-N	0	0	199.217	0.857	10	30		ACEERN
C[C@@H](/C(N)=N/O)N(C)CC(F)(F)F	43516079	572238807	/nfs/dbraw/zinc/23/88/07/572238807.db2.gz	NSXQFIZXVWFQBL-BYPYZUCNSA-N	0	0	199.176	0.615	10	30		ACEERN
CC[C@@H](/C(N)=N/O)N(C)CCOC	43540156	572238855	/nfs/dbraw/zinc/23/88/55/572238855.db2.gz	PNOHBMXEBZRLHI-ZETCQYMHSA-N	0	0	189.259	0.090	10	30		ACEERN
CC[C@H](OCCCOC)/C(N)=N/O	43541630	572238908	/nfs/dbraw/zinc/23/89/08/572238908.db2.gz	RFDTYWRHNQLZEC-ZETCQYMHSA-N	0	0	190.243	0.565	10	30		ACEERN
C=CCCCNCC(=O)OC	70591220	572239166	/nfs/dbraw/zinc/23/91/66/572239166.db2.gz	UXXKHFMQOCNOMJ-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CCOC(=O)N(CCO)C1CC1	70587658	572239204	/nfs/dbraw/zinc/23/92/04/572239204.db2.gz	KVTJDSRGSXOSDY-UHFFFAOYSA-N	0	0	185.223	0.766	10	30		ACEERN
C=CCOC(=O)N1CCC[C@@H](O)C1	70587654	572239265	/nfs/dbraw/zinc/23/92/65/572239265.db2.gz	KJJXPILHCYIDCY-MRVPVSSYSA-N	0	0	185.223	0.766	10	30		ACEERN
CC[C@@H](SCCOC)/C(N)=N/O	43542233	572239344	/nfs/dbraw/zinc/23/93/44/572239344.db2.gz	CCLHTMZFHSFTIO-ZCFIWIBFSA-N	0	0	192.284	0.891	10	30		ACEERN
C=CCCC(=O)NC[C@H](O)COC	70589501	572239423	/nfs/dbraw/zinc/23/94/23/572239423.db2.gz	RMZMSBMFDIZDIK-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
CCOCCO[C@H](CC)/C(N)=N/O	43540922	572239424	/nfs/dbraw/zinc/23/94/24/572239424.db2.gz	PLIATUZDQFAUOE-SSDOTTSWSA-N	0	0	190.243	0.565	10	30		ACEERN
CCOCCO[C@@H](CC)/C(N)=N/O	43540921	572239474	/nfs/dbraw/zinc/23/94/74/572239474.db2.gz	PLIATUZDQFAUOE-ZETCQYMHSA-N	0	0	190.243	0.565	10	30		ACEERN
C=CCOC(=O)N1CCC[C@H](O)C1	70587653	572239493	/nfs/dbraw/zinc/23/94/93/572239493.db2.gz	KJJXPILHCYIDCY-QMMMGPOBSA-N	0	0	185.223	0.766	10	30		ACEERN
C=CCOC(=O)N(CC)CCO	70587661	572239596	/nfs/dbraw/zinc/23/95/96/572239596.db2.gz	UJTBXFFGUYXCRQ-UHFFFAOYSA-N	0	0	173.212	0.623	10	30		ACEERN
C=CCOC(=O)NC(C)(C)CO	70587648	572239605	/nfs/dbraw/zinc/23/96/05/572239605.db2.gz	GJDWLXFZEUSJQB-UHFFFAOYSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCOC(=O)N1CCNC(=O)[C@@H]1C	70587718	572239648	/nfs/dbraw/zinc/23/96/48/572239648.db2.gz	DXBGZOCRSUJQDW-ZETCQYMHSA-N	0	0	198.222	0.129	10	30		ACEERN
C=CCOC(=O)N1CCNC(=O)[C@H]1C	70587717	572239671	/nfs/dbraw/zinc/23/96/71/572239671.db2.gz	DXBGZOCRSUJQDW-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C=CCOC(=O)NCc1cn[nH]c1	70587705	572239678	/nfs/dbraw/zinc/23/96/78/572239678.db2.gz	PQVGYBAQUUKEFH-UHFFFAOYSA-N	0	0	181.195	0.822	10	30		ACEERN
C=CCOC(=O)N1CCC[C@@H]1CO	70587668	572239877	/nfs/dbraw/zinc/23/98/77/572239877.db2.gz	RXNILTNAISEAQO-MRVPVSSYSA-N	0	0	185.223	0.766	10	30		ACEERN
C=CCOC(=O)N(C)C[C@H](C)O	70587678	572239942	/nfs/dbraw/zinc/23/99/42/572239942.db2.gz	VIDUXROSCSNDHP-ZETCQYMHSA-N	0	0	173.212	0.622	10	30		ACEERN
C=CCOC(=O)N[C@H](C)C(=O)OC	70587726	572239960	/nfs/dbraw/zinc/23/99/60/572239960.db2.gz	NJIDTMUALCLNOT-ZCFIWIBFSA-N	0	0	187.195	0.460	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCC(=O)NC1	70587721	572240145	/nfs/dbraw/zinc/24/01/45/572240145.db2.gz	PXVHZGORJOXRGQ-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C[C@H](OC[C@H]1CCOC1)/C(N)=N/O	43517020	572240226	/nfs/dbraw/zinc/24/02/26/572240226.db2.gz	BTHNYKSTVLBNEJ-BQBZGAKWSA-N	0	0	188.227	0.174	10	30		ACEERN
C=CCOC(=O)NCc1nc[nH]n1	70587704	572240321	/nfs/dbraw/zinc/24/03/21/572240321.db2.gz	LBSVEHGZDGXXBK-UHFFFAOYSA-N	0	0	182.183	0.217	10	30		ACEERN
COCCS[C@H](C)/C(N)=N/O	43517348	572240333	/nfs/dbraw/zinc/24/03/33/572240333.db2.gz	MOBNWYNHOOXHEC-RXMQYKEDSA-N	0	0	178.257	0.501	10	30		ACEERN
C=CCOC(=O)N(C)C[C@@H](C)O	70587679	572240787	/nfs/dbraw/zinc/24/07/87/572240787.db2.gz	VIDUXROSCSNDHP-SSDOTTSWSA-N	0	0	173.212	0.622	10	30		ACEERN
C=CCOC(=O)NC[C@H](O)C1CC1	70587697	572240454	/nfs/dbraw/zinc/24/04/54/572240454.db2.gz	FWQDTVCXEUMVPQ-QMMMGPOBSA-N	0	0	185.223	0.670	10	30		ACEERN
C=CCOC(=O)N[C@H](CC)CO	70587647	572240557	/nfs/dbraw/zinc/24/05/57/572240557.db2.gz	KUTBMNJUSCFABB-SSDOTTSWSA-N	0	0	173.212	0.670	10	30		ACEERN
C=CCOC(=O)N[C@H]1CCC(=O)NC1	70587722	572240636	/nfs/dbraw/zinc/24/06/36/572240636.db2.gz	PXVHZGORJOXRGQ-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
CCCCO[C@@H](C)/C(N)=N/O	43516902	572240675	/nfs/dbraw/zinc/24/06/75/572240675.db2.gz	GPPGLUHSSMDWME-LURJTMIESA-N	0	0	160.217	0.938	10	30		ACEERN
CC(=O)/C=C\[C@@H]1O[C@H](C)OC[C@@H]1O	223118298	572240722	/nfs/dbraw/zinc/24/07/22/572240722.db2.gz	WIYYSJAEAYWKMV-INBJPNOCSA-N	0	0	186.207	0.254	10	30		ACEERN
C[C@H](OCC(F)(F)F)/C(N)=N/O	43516558	572240876	/nfs/dbraw/zinc/24/08/76/572240876.db2.gz	WXTULVOBRRIIHA-VKHMYHEASA-N	0	0	186.133	0.700	10	30		ACEERN
C[C@@H](OC[C@@H]1CCCO1)/C(N)=N/O	43516589	572240882	/nfs/dbraw/zinc/24/08/82/572240882.db2.gz	IMQRVOOEJYPQJZ-RQJHMYQMSA-N	0	0	188.227	0.317	10	30		ACEERN
CCOCCO[C@@H](C)/C(N)=N/O	43516574	572241035	/nfs/dbraw/zinc/24/10/35/572241035.db2.gz	BXCDPSXLIRBTJX-LURJTMIESA-N	0	0	176.216	0.174	10	30		ACEERN
COCCCO[C@@H](C)/C(N)=N/O	43516932	572241051	/nfs/dbraw/zinc/24/10/51/572241051.db2.gz	IVEJMZDSLPOTSF-LURJTMIESA-N	0	0	176.216	0.174	10	30		ACEERN
C[C@H](OCc1ccco1)/C(N)=N/O	43516562	572241069	/nfs/dbraw/zinc/24/10/69/572241069.db2.gz	QIXJBQSBVDBZIU-LURJTMIESA-N	0	0	184.195	0.931	10	30		ACEERN
C[C@@H](OC[C@@H]1CCOC1)/C(N)=N/O	43517018	572241073	/nfs/dbraw/zinc/24/10/73/572241073.db2.gz	BTHNYKSTVLBNEJ-RNFRBKRXSA-N	0	0	188.227	0.174	10	30		ACEERN
CCN(CCOC)[C@@H](C)/C(N)=N/O	43516247	572241200	/nfs/dbraw/zinc/24/12/00/572241200.db2.gz	IQBZUTBXUXGEDW-ZETCQYMHSA-N	0	0	189.259	0.090	10	30		ACEERN
CCCCO[C@H](C)/C(N)=N/O	43516904	572241314	/nfs/dbraw/zinc/24/13/14/572241314.db2.gz	GPPGLUHSSMDWME-ZCFIWIBFSA-N	0	0	160.217	0.938	10	30		ACEERN
CC(C)OCCO[C@@H](C)/C(N)=N/O	43516611	572241319	/nfs/dbraw/zinc/24/13/19/572241319.db2.gz	XSCQADADSYODBR-ZETCQYMHSA-N	0	0	190.243	0.563	10	30		ACEERN
C[C@@H](OC[C@H]1CCCO1)/C(N)=N/O	43516591	572241325	/nfs/dbraw/zinc/24/13/25/572241325.db2.gz	IMQRVOOEJYPQJZ-RNFRBKRXSA-N	0	0	188.227	0.317	10	30		ACEERN
C[C@@H](OCC(F)(F)F)/C(N)=N/O	43516559	572241354	/nfs/dbraw/zinc/24/13/54/572241354.db2.gz	WXTULVOBRRIIHA-GSVOUGTGSA-N	0	0	186.133	0.700	10	30		ACEERN
C[C@@H](OCc1ccco1)/C(N)=N/O	43516563	572241357	/nfs/dbraw/zinc/24/13/57/572241357.db2.gz	QIXJBQSBVDBZIU-ZCFIWIBFSA-N	0	0	184.195	0.931	10	30		ACEERN
COC[C@H](C)N(C)[C@@H](C)/C(N)=N/O	43516260	572241395	/nfs/dbraw/zinc/24/13/95/572241395.db2.gz	VMAWTILJGUMDFX-BQBZGAKWSA-N	0	0	189.259	0.088	10	30		ACEERN
CC(C)OCCO[C@H](C)/C(N)=N/O	43516612	572241400	/nfs/dbraw/zinc/24/14/00/572241400.db2.gz	XSCQADADSYODBR-SSDOTTSWSA-N	0	0	190.243	0.563	10	30		ACEERN
CCOCCO[C@H](C)/C(N)=N/O	43516575	572241429	/nfs/dbraw/zinc/24/14/29/572241429.db2.gz	BXCDPSXLIRBTJX-ZCFIWIBFSA-N	0	0	176.216	0.174	10	30		ACEERN
CC(C)OC(=O)N[C@H](C)/C(N)=N/O	44241166	572242082	/nfs/dbraw/zinc/24/20/82/572242082.db2.gz	YUKDJEHLYGNQQP-RXMQYKEDSA-N	0	0	189.215	0.256	10	30		ACEERN
COCCS[C@@H](C)/C(N)=N/O	43517345	572241475	/nfs/dbraw/zinc/24/14/75/572241475.db2.gz	MOBNWYNHOOXHEC-YFKPBYRVSA-N	0	0	178.257	0.501	10	30		ACEERN
C[C@H](OC[C@H]1CCCO1)/C(N)=N/O	43516590	572241544	/nfs/dbraw/zinc/24/15/44/572241544.db2.gz	IMQRVOOEJYPQJZ-NKWVEPMBSA-N	0	0	188.227	0.317	10	30		ACEERN
C[C@H](OC[C@@H]1CCOC1)/C(N)=N/O	43517016	572241557	/nfs/dbraw/zinc/24/15/57/572241557.db2.gz	BTHNYKSTVLBNEJ-NKWVEPMBSA-N	0	0	188.227	0.174	10	30		ACEERN
CC(=O)C1=C[C@@H]2C[C@@H]2C1=O	21109668	572241639	/nfs/dbraw/zinc/24/16/39/572241639.db2.gz	BQMXWFKBXJAACU-VDTYLAMSSA-N	0	0	136.150	0.721	10	30		ACEERN
CC(=O)C1=C[C@H]2C[C@H]2C1=O	21109671	572241661	/nfs/dbraw/zinc/24/16/61/572241661.db2.gz	BQMXWFKBXJAACU-CAHLUQPWSA-N	0	0	136.150	0.721	10	30		ACEERN
COC[C@@H](C)N(C)[C@@H](C)/C(N)=N/O	43516261	572241663	/nfs/dbraw/zinc/24/16/63/572241663.db2.gz	VMAWTILJGUMDFX-RQJHMYQMSA-N	0	0	189.259	0.088	10	30		ACEERN
C[C@H](OC[C@@H]1CCCO1)/C(N)=N/O	43516588	572241705	/nfs/dbraw/zinc/24/17/05/572241705.db2.gz	IMQRVOOEJYPQJZ-BQBZGAKWSA-N	0	0	188.227	0.317	10	30		ACEERN
CC(C)OC(=O)N[C@@H](C)/C(N)=N/O	44241163	572241712	/nfs/dbraw/zinc/24/17/12/572241712.db2.gz	YUKDJEHLYGNQQP-YFKPBYRVSA-N	0	0	189.215	0.256	10	30		ACEERN
COCCCO[C@H](C)/C(N)=N/O	43516933	572241798	/nfs/dbraw/zinc/24/17/98/572241798.db2.gz	IVEJMZDSLPOTSF-ZCFIWIBFSA-N	0	0	176.216	0.174	10	30		ACEERN
CCN(CCOC)[C@H](C)/C(N)=N/O	43516248	572241894	/nfs/dbraw/zinc/24/18/94/572241894.db2.gz	IQBZUTBXUXGEDW-SSDOTTSWSA-N	0	0	189.259	0.090	10	30		ACEERN
C[C@@H](OC[C@H]1CCOC1)/C(N)=N/O	43517021	572241925	/nfs/dbraw/zinc/24/19/25/572241925.db2.gz	BTHNYKSTVLBNEJ-RQJHMYQMSA-N	0	0	188.227	0.174	10	30		ACEERN
C=CCN1CCC(=O)C12CCOCC2	712018749	572241972	/nfs/dbraw/zinc/24/19/72/572241972.db2.gz	BLZVLPZMLVSZBI-UHFFFAOYSA-N	0	0	195.262	0.996	10	30		ACEERN
CCOC(=O)N(C)[C@@H](C)/C(N)=N/O	45145545	572243351	/nfs/dbraw/zinc/24/33/51/572243351.db2.gz	CUOFCTLYOCNGNL-YFKPBYRVSA-N	0	0	189.215	0.210	10	30		ACEERN
C[C@H](C#N)N(C)CCN1CCOCC1	45143632	572242259	/nfs/dbraw/zinc/24/22/59/572242259.db2.gz	NTIPWPXBTYZDMH-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
CCOCCN(C)[C@@H](C)/C(N)=N/O	45144300	572242239	/nfs/dbraw/zinc/24/22/39/572242239.db2.gz	VPZMUAHBHICNJT-ZETCQYMHSA-N	0	0	189.259	0.090	10	30		ACEERN
C[C@@H](C#N)N(C)CCN1CCOCC1	45143630	572243359	/nfs/dbraw/zinc/24/33/59/572243359.db2.gz	NTIPWPXBTYZDMH-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
CCOC(=O)N(CC)C/C(N)=N/O	45061421	572242307	/nfs/dbraw/zinc/24/23/07/572242307.db2.gz	RFPBJNDOMVPAFH-UHFFFAOYSA-N	0	0	189.215	0.211	10	30		ACEERN
CCCN(C/C(N)=N/O)C(=O)CC	45092788	572242435	/nfs/dbraw/zinc/24/24/35/572242435.db2.gz	ADQPYMHFKQEFFG-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
C[C@@H](/C(N)=N/O)N(C)CC(F)F	45144014	572242642	/nfs/dbraw/zinc/24/26/42/572242642.db2.gz	HISUDRZYJPDAJL-BYPYZUCNSA-N	0	0	181.186	0.318	10	30		ACEERN
COC[C@H](C)N(C)C[C@](C)(N)C#N	45176980	572242810	/nfs/dbraw/zinc/24/28/10/572242810.db2.gz	NXXVOAUYWQCUQW-DTWKUNHWSA-N	0	0	185.271	0.194	10	30		ACEERN
COC[C@@H](C)N(C)C[C@](C)(N)C#N	45176982	572242893	/nfs/dbraw/zinc/24/28/93/572242893.db2.gz	NXXVOAUYWQCUQW-RKDXNWHRSA-N	0	0	185.271	0.194	10	30		ACEERN
CCN(C)C(=O)C(C)(C)/C(N)=N/O	44784833	572242974	/nfs/dbraw/zinc/24/29/74/572242974.db2.gz	PXXZVOZFSXFPSX-UHFFFAOYSA-N	0	0	187.243	0.237	10	30		ACEERN
CN(C(=O)C(C)(C)/C(N)=N/O)C1CC1	44784845	572242930	/nfs/dbraw/zinc/24/29/30/572242930.db2.gz	JJQOYDLAXCWFCC-UHFFFAOYSA-N	0	0	199.254	0.380	10	30		ACEERN
CCCN(C/C(N)=N/O)C(=O)OC	45092963	572243058	/nfs/dbraw/zinc/24/30/58/572243058.db2.gz	ZLMLZKVRUNEQOP-UHFFFAOYSA-N	0	0	189.215	0.211	10	30		ACEERN
CCC(CC)(C(=O)NC)/C(N)=N/O	44783446	572243125	/nfs/dbraw/zinc/24/31/25/572243125.db2.gz	FMUDJZLUXJYFPC-UHFFFAOYSA-N	0	0	187.243	0.285	10	30		ACEERN
CCOCCN(C)[C@H](C)/C(N)=N/O	45144302	572243149	/nfs/dbraw/zinc/24/31/49/572243149.db2.gz	VPZMUAHBHICNJT-SSDOTTSWSA-N	0	0	189.259	0.090	10	30		ACEERN
CCN(C[C@@H](C)/C(N)=N/O)C(C)=O	44413195	572243152	/nfs/dbraw/zinc/24/31/52/572243152.db2.gz	AOGPVRWOUNZDHS-ZCFIWIBFSA-N	0	0	187.243	0.237	10	30		ACEERN
CN(C[C@@H]1CCCO1)C[C@](C)(N)C#N	45177315	572243166	/nfs/dbraw/zinc/24/31/66/572243166.db2.gz	YYAWTOWYDWPYKL-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
C=CCCC[N@@H+](C)C[C@@H](N)C(=O)[O-]	220314988	572243200	/nfs/dbraw/zinc/24/32/00/572243200.db2.gz	QOMMXQMBONUYPE-MRVPVSSYSA-N	0	0	186.255	0.296	10	30		ACEERN
CCC(CC)(C(N)=O)/C(N)=N/O	44784587	572243331	/nfs/dbraw/zinc/24/33/31/572243331.db2.gz	BPDSYUDREZLVEZ-UHFFFAOYSA-N	0	0	173.216	0.025	10	30		ACEERN
C[C@H](/C(N)=N/O)N(C)CC(F)F	45144016	572243325	/nfs/dbraw/zinc/24/33/25/572243325.db2.gz	HISUDRZYJPDAJL-SCSAIBSYSA-N	0	0	181.186	0.318	10	30		ACEERN
CCCC(=O)N(C)[C@@H](C)/C(N)=N/O	45144767	572243376	/nfs/dbraw/zinc/24/33/76/572243376.db2.gz	BPEFSXQXIHVQQI-LURJTMIESA-N	0	0	187.243	0.380	10	30		ACEERN
CC[C@@H](C)N(C)C[C@](C)(N)C#N	45175769	572243402	/nfs/dbraw/zinc/24/34/02/572243402.db2.gz	NNPAHIMYGVUISW-RKDXNWHRSA-N	0	0	169.272	0.958	10	30		ACEERN
CC[C@H](C)N(C)C[C@](C)(N)C#N	45175771	572243558	/nfs/dbraw/zinc/24/35/58/572243558.db2.gz	NNPAHIMYGVUISW-DTWKUNHWSA-N	0	0	169.272	0.958	10	30		ACEERN
CCN(C[C@H](C)/C(N)=N/O)C(C)=O	44413196	572243615	/nfs/dbraw/zinc/24/36/15/572243615.db2.gz	AOGPVRWOUNZDHS-LURJTMIESA-N	0	0	187.243	0.237	10	30		ACEERN
CCCN(C/C(N)=N/O)CC(F)F	45092565	572243639	/nfs/dbraw/zinc/24/36/39/572243639.db2.gz	JUNLGBJCYXMJEZ-UHFFFAOYSA-N	0	0	195.213	0.710	10	30		ACEERN
CCCN(C/C(N)=N/O)C(=O)C1CC1	45092915	572243715	/nfs/dbraw/zinc/24/37/15/572243715.db2.gz	ZBABUIULPGRXIT-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
CC(C)(C(=O)NCC1CC1)/C(N)=N/O	44783616	572243745	/nfs/dbraw/zinc/24/37/45/572243745.db2.gz	ZGAIDPFWIBJHIU-UHFFFAOYSA-N	0	0	199.254	0.285	10	30		ACEERN
CCCC(=O)N(C)CC/C(N)=N/O	44362333	572243859	/nfs/dbraw/zinc/24/38/59/572243859.db2.gz	XGJLNKGKVLWTOD-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
C[C@@H](C1CC1)N(C)C[C@](C)(N)C#N	45176303	572243900	/nfs/dbraw/zinc/24/39/00/572243900.db2.gz	JGUISXDQAGQVTQ-WCBMZHEXSA-N	0	0	181.283	0.958	10	30		ACEERN
CCOC(=O)N(C)[C@H](C)/C(N)=N/O	45145547	572243967	/nfs/dbraw/zinc/24/39/67/572243967.db2.gz	CUOFCTLYOCNGNL-RXMQYKEDSA-N	0	0	189.215	0.210	10	30		ACEERN
CC(=O)N(CC/C(N)=N/O)C1CC1	44415012	572243973	/nfs/dbraw/zinc/24/39/73/572243973.db2.gz	STFPNPRZNUTWJE-UHFFFAOYSA-N	0	0	185.227	0.134	10	30		ACEERN
CCCC(=O)N(C)[C@H](C)/C(N)=N/O	45144769	572244084	/nfs/dbraw/zinc/24/40/84/572244084.db2.gz	BPEFSXQXIHVQQI-ZCFIWIBFSA-N	0	0	187.243	0.380	10	30		ACEERN
C[C@H](C/C(N)=N/O)SCCO	48258922	572246633	/nfs/dbraw/zinc/24/66/33/572246633.db2.gz	VAXCLVSGHZCMPR-RXMQYKEDSA-N	0	0	178.257	0.237	10	30		ACEERN
C[C@H](C1CC1)N(C)C[C@](C)(N)C#N	45176305	572244184	/nfs/dbraw/zinc/24/41/84/572244184.db2.gz	JGUISXDQAGQVTQ-PSASIEDQSA-N	0	0	181.283	0.958	10	30		ACEERN
CCCNC(=O)C(C)(C)/C(N)=N/O	44783234	572244220	/nfs/dbraw/zinc/24/42/20/572244220.db2.gz	AGKMWGWTANBEEK-UHFFFAOYSA-N	0	0	187.243	0.285	10	30		ACEERN
C=C(C)C(=O)NCCC(=O)OC	224223031	572249051	/nfs/dbraw/zinc/24/90/51/572249051.db2.gz	OGKHOISNDLXJCD-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
CN(C[C@H](N)C#N)C[C@H]1CCCCO1	45314283	572244472	/nfs/dbraw/zinc/24/44/72/572244472.db2.gz	VXAARLUBACIJFT-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
CCC[C@H](C)N(C)C[C@H](N)C#N	45311645	572244534	/nfs/dbraw/zinc/24/45/34/572244534.db2.gz	NRYHETXKQSRKPL-DTWKUNHWSA-N	0	0	169.272	0.958	10	30		ACEERN
CC[C@H](C)N(CCOC)C[C@H](N)C#N	45317831	572244550	/nfs/dbraw/zinc/24/45/50/572244550.db2.gz	LKDSOTNIPZQBGA-VHSXEESVSA-N	0	0	199.298	0.584	10	30		ACEERN
C=C(C(=O)CCO)C1CC1	21418167	572244555	/nfs/dbraw/zinc/24/45/55/572244555.db2.gz	HBOXLOBQZNFMDZ-UHFFFAOYSA-N	0	0	140.182	0.904	10	30		ACEERN
CCCC(=O)N(CC)C/C(N)=N/O	45060186	572244580	/nfs/dbraw/zinc/24/45/80/572244580.db2.gz	IDDQRUBWHPZXSA-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
C=CCN1CCC(=O)C12COC2	712044386	572244590	/nfs/dbraw/zinc/24/45/90/572244590.db2.gz	FEQBZPZWNBXRJS-UHFFFAOYSA-N	0	0	167.208	0.216	10	30		ACEERN
CC(C)[C@@H](C)N(C)C[C@H](N)C#N	45310922	572244591	/nfs/dbraw/zinc/24/45/91/572244591.db2.gz	OWQUPRPCKQKZOK-RKDXNWHRSA-N	0	0	169.272	0.814	10	30		ACEERN
C=CCN1CCC(=O)[C@H]1[C@@H]1CCCO1	712036089	572244610	/nfs/dbraw/zinc/24/46/10/572244610.db2.gz	UMNNSSFPFQMFJR-QWRGUYRKSA-N	0	0	195.262	0.995	10	30		ACEERN
CCO[C@@H]1CCCN(C[C@H](N)C#N)C1	45320535	572244805	/nfs/dbraw/zinc/24/48/05/572244805.db2.gz	MBYSFHDXWVZLGW-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
C#CC[C@H](O)[C@H](O)C1CC1	21407074	572244833	/nfs/dbraw/zinc/24/48/33/572244833.db2.gz	FIBRPGSYEFCSBT-JGVFFNPUSA-N	0	0	140.182	0.142	10	30		ACEERN
Cc1nn(C)c2cnn(CCC#N)c12	45921165	572244840	/nfs/dbraw/zinc/24/48/40/572244840.db2.gz	WOTYNHIVIBSGLA-UHFFFAOYSA-N	0	0	189.222	0.992	10	30		ACEERN
CC[C@@H](C)N(CC)C[C@H](N)C#N	45309495	572244909	/nfs/dbraw/zinc/24/49/09/572244909.db2.gz	CVKAANBNQCOILI-RKDXNWHRSA-N	0	0	169.272	0.958	10	30		ACEERN
CCC[C@@H](C)N(C)C[C@H](N)C#N	45311642	572244991	/nfs/dbraw/zinc/24/49/91/572244991.db2.gz	NRYHETXKQSRKPL-RKDXNWHRSA-N	0	0	169.272	0.958	10	30		ACEERN
C[C@H](C1CC1)N(C)C[C@H](N)C#N	45311178	572245084	/nfs/dbraw/zinc/24/50/84/572245084.db2.gz	VOPZNEHKXSKIBQ-VXNVDRBHSA-N	0	0	167.256	0.568	10	30		ACEERN
C=C(/C=C(/C=C\CO)CO)CO	393373140	572249122	/nfs/dbraw/zinc/24/91/22/572249122.db2.gz	PZGZSQPUZBLKLG-RWFDEGICSA-N	0	0	170.208	0.002	10	30		ACEERN
CCN(C/C(N)=N/O)CC(F)F	45049801	572245161	/nfs/dbraw/zinc/24/51/61/572245161.db2.gz	ZUIOVJUVXRTFSM-UHFFFAOYSA-N	0	0	181.186	0.320	10	30		ACEERN
CC[C@H](C)N(CC)C[C@H](N)C#N	45309498	572245218	/nfs/dbraw/zinc/24/52/18/572245218.db2.gz	CVKAANBNQCOILI-DTWKUNHWSA-N	0	0	169.272	0.958	10	30		ACEERN
CCN(C/C(N)=N/O)C(=O)[C@H]1C[C@@H]1C	45060282	572245236	/nfs/dbraw/zinc/24/52/36/572245236.db2.gz	SGYOQIRRXXTSGU-BQBZGAKWSA-N	0	0	199.254	0.237	10	30		ACEERN
CN(C/C(N)=N/O)C(=O)c1ccoc1	45050248	572245398	/nfs/dbraw/zinc/24/53/98/572245398.db2.gz	IVJPZGNWJNDHII-UHFFFAOYSA-N	0	0	197.194	0.098	10	30		ACEERN
C=CCC(=O)NC[C@H](CO)C(C)C	394178735	572245420	/nfs/dbraw/zinc/24/54/20/572245420.db2.gz	SVNKIXCLPIIAPZ-SECBINFHSA-N	0	0	185.267	0.943	10	30		ACEERN
CC(C)OC(=O)N(C)C/C(N)=N/O	45061330	572245442	/nfs/dbraw/zinc/24/54/42/572245442.db2.gz	CSEJOJHMHYMSQB-UHFFFAOYSA-N	0	0	189.215	0.210	10	30		ACEERN
CCO[C@H]1CCCN(C[C@H](N)C#N)C1	45320539	572245567	/nfs/dbraw/zinc/24/55/67/572245567.db2.gz	MBYSFHDXWVZLGW-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
CCCCC(=O)N(C)C/C(N)=N/O	45050202	572245575	/nfs/dbraw/zinc/24/55/75/572245575.db2.gz	MKFQOXHIGGQQNG-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
CC[C@H](C)OC(N)=NC(=O)OC	223305163	572245639	/nfs/dbraw/zinc/24/56/39/572245639.db2.gz	BBWZGNZIDQNILR-YFKPBYRVSA-N	0	0	174.200	0.883	10	30		ACEERN
CN(C/C(N)=N/O)C(=O)C(C)(C)C	45050204	572245735	/nfs/dbraw/zinc/24/57/35/572245735.db2.gz	IASDBAHYUIJFHK-UHFFFAOYSA-N	0	0	187.243	0.237	10	30		ACEERN
C#CCC(=O)[C@H](O)C1CC1	21412932	572245797	/nfs/dbraw/zinc/24/57/97/572245797.db2.gz	HYVXHOMSYDWUHT-MRVPVSSYSA-N	0	0	138.166	0.350	10	30		ACEERN
CN(C/C(N)=N/O)C(=O)c1ccco1	45050435	572245804	/nfs/dbraw/zinc/24/58/04/572245804.db2.gz	GJJXPJZHNUZJEO-UHFFFAOYSA-N	0	0	197.194	0.098	10	30		ACEERN
CC#CC(=O)N(C)C1CC1	21426690	572245819	/nfs/dbraw/zinc/24/58/19/572245819.db2.gz	QKVCLXYREJNLPS-UHFFFAOYSA-N	0	0	137.182	0.631	10	30		ACEERN
N#Cc1ccncc1CCO	144825807	572245911	/nfs/dbraw/zinc/24/59/11/572245911.db2.gz	UOARBCYCLGPAEC-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
CN[C@H](C#N)CCOCCOC1CC1	712034425	572245937	/nfs/dbraw/zinc/24/59/37/572245937.db2.gz	AAUBPLBYHXTMPE-VIFPVBQESA-N	0	0	198.266	0.684	10	30		ACEERN
CC[C@@H](C)CN(C)C[C@H](N)C#N	45310134	572245973	/nfs/dbraw/zinc/24/59/73/572245973.db2.gz	QFKZWDBHUMLPAG-RKDXNWHRSA-N	0	0	169.272	0.815	10	30		ACEERN
CCN(C[C@H](N)C#N)C[C@H]1CCCO1	45315057	572245981	/nfs/dbraw/zinc/24/59/81/572245981.db2.gz	JFGXMZQWTCMUGD-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@@H](C1CC1)N(C)C[C@H](N)C#N	45311173	572246006	/nfs/dbraw/zinc/24/60/06/572246006.db2.gz	VOPZNEHKXSKIBQ-IONNQARKSA-N	0	0	167.256	0.568	10	30		ACEERN
CCN[C@H](C#N)CN1CC[C@H](C)C1	45313176	572246145	/nfs/dbraw/zinc/24/61/45/572246145.db2.gz	BTVKIXRITSAQRX-VHSXEESVSA-N	0	0	181.283	0.830	10	30		ACEERN
CC[C@H](C)CN(C)C[C@H](N)C#N	45310137	572246186	/nfs/dbraw/zinc/24/61/86/572246186.db2.gz	QFKZWDBHUMLPAG-DTWKUNHWSA-N	0	0	169.272	0.815	10	30		ACEERN
CC(C)CC(=O)N(C)C/C(N)=N/O	45059763	572246189	/nfs/dbraw/zinc/24/61/89/572246189.db2.gz	RJQZVHKDFARPJN-UHFFFAOYSA-N	0	0	187.243	0.237	10	30		ACEERN
CN[C@@H](C#N)CCOCCOC1CC1	712034390	572246190	/nfs/dbraw/zinc/24/61/90/572246190.db2.gz	AAUBPLBYHXTMPE-SECBINFHSA-N	0	0	198.266	0.684	10	30		ACEERN
CC(C)[C@H](C)N(C)C[C@H](N)C#N	45310926	572246192	/nfs/dbraw/zinc/24/61/92/572246192.db2.gz	OWQUPRPCKQKZOK-DTWKUNHWSA-N	0	0	169.272	0.814	10	30		ACEERN
C=CCN1CCC(=O)[C@@H]1[C@@H]1CCCO1	712036090	572246242	/nfs/dbraw/zinc/24/62/42/572246242.db2.gz	UMNNSSFPFQMFJR-WDEREUQCSA-N	0	0	195.262	0.995	10	30		ACEERN
C#CCN1CCC(=O)[C@]1(CC)COC	712051023	572246642	/nfs/dbraw/zinc/24/66/42/572246642.db2.gz	NQOMLCHRDXUXJF-NSHDSACASA-N	0	0	195.262	0.690	10	30		ACEERN
N#CCCN1C(=O)[C@H]2CCC[C@@H]21	687714402	572246690	/nfs/dbraw/zinc/24/66/90/572246690.db2.gz	CAHPRTUWECWJFG-YUMQZZPRSA-N	0	0	164.208	0.911	10	30		ACEERN
N#CCCN1C(=O)[C@H]2CCC[C@H]21	687714400	572246804	/nfs/dbraw/zinc/24/68/04/572246804.db2.gz	CAHPRTUWECWJFG-JGVFFNPUSA-N	0	0	164.208	0.911	10	30		ACEERN
C=CCN1CCC(=O)[C@]12CCCOC2	712046806	572247002	/nfs/dbraw/zinc/24/70/02/572247002.db2.gz	RKALVMLSLNYURF-LLVKDONJSA-N	0	0	195.262	0.996	10	30		ACEERN
C[C@@H](C/C(N)=N/O)SCCO	48258920	572247096	/nfs/dbraw/zinc/24/70/96/572247096.db2.gz	VAXCLVSGHZCMPR-YFKPBYRVSA-N	0	0	178.257	0.237	10	30		ACEERN
C=CCO[C@@H](CO)[C@@H](O)C(C)C	223707071	572247230	/nfs/dbraw/zinc/24/72/30/572247230.db2.gz	OPPHDKLXIGBXLQ-IUCAKERBSA-N	0	0	174.240	0.567	10	30		ACEERN
C=CCN1CCC(=O)[C@@]12CCCOC2	712046809	572247276	/nfs/dbraw/zinc/24/72/76/572247276.db2.gz	RKALVMLSLNYURF-NSHDSACASA-N	0	0	195.262	0.996	10	30		ACEERN
COCCS[C@H](C)C/C(N)=N/O	48258904	572247455	/nfs/dbraw/zinc/24/74/55/572247455.db2.gz	ULFZRGCBZZJPFG-ZCFIWIBFSA-N	0	0	192.284	0.891	10	30		ACEERN
C=CCO[C@H](CO)[C@@H](O)C(C)C	223706986	572247567	/nfs/dbraw/zinc/24/75/67/572247567.db2.gz	OPPHDKLXIGBXLQ-BDAKNGLRSA-N	0	0	174.240	0.567	10	30		ACEERN
C=CCO[C@H](CO)[C@H](O)C(C)C	223707035	572247635	/nfs/dbraw/zinc/24/76/35/572247635.db2.gz	OPPHDKLXIGBXLQ-RKDXNWHRSA-N	0	0	174.240	0.567	10	30		ACEERN
N#CCCN1C(=O)[C@@H]2CCC[C@@H]21	687714401	572247958	/nfs/dbraw/zinc/24/79/58/572247958.db2.gz	CAHPRTUWECWJFG-SFYZADRCSA-N	0	0	164.208	0.911	10	30		ACEERN
N#CCCN1C(=O)[C@@H]2CCC[C@H]21	687714399	572248179	/nfs/dbraw/zinc/24/81/79/572248179.db2.gz	CAHPRTUWECWJFG-HTQZYQBOSA-N	0	0	164.208	0.911	10	30		ACEERN
COCCS[C@@H](C)C/C(N)=N/O	48258902	572248230	/nfs/dbraw/zinc/24/82/30/572248230.db2.gz	ULFZRGCBZZJPFG-LURJTMIESA-N	0	0	192.284	0.891	10	30		ACEERN
CN(CCC#N)Cc1nc[nH]n1	687714598	572248302	/nfs/dbraw/zinc/24/83/02/572248302.db2.gz	LYTDDHYRJYBEDK-UHFFFAOYSA-N	0	0	165.200	0.150	10	30		ACEERN
N#CCN1CCCn2ncnc21	687714600	572248562	/nfs/dbraw/zinc/24/85/62/572248562.db2.gz	BBYZGEIEISCBHK-UHFFFAOYSA-N	0	0	163.184	0.012	10	30		ACEERN
CC#CCN(C)c1ccnn1C	687714553	572248673	/nfs/dbraw/zinc/24/86/73/572248673.db2.gz	XWSPLSIVXVPLEB-UHFFFAOYSA-N	0	0	163.224	0.880	10	30		ACEERN
CN(CC#N)Cc1cnccn1	687714546	572248675	/nfs/dbraw/zinc/24/86/75/572248675.db2.gz	DMIBQFKTWDJFGA-UHFFFAOYSA-N	0	0	162.196	0.432	10	30		ACEERN
CN(CCCO)C1(C#N)CCC1	687714620	572248851	/nfs/dbraw/zinc/24/88/51/572248851.db2.gz	XQMSIHAQVDFHFL-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
CC[C@H](NC(=O)CC1CC1)/C(N)=N/O	49732378	572248948	/nfs/dbraw/zinc/24/89/48/572248948.db2.gz	QPRVUMRORPMIRC-ZETCQYMHSA-N	0	0	199.254	0.428	10	30		ACEERN
C=CC[N@@H+](C)[C@@H]1COCC[C@@H]1O	687714735	572248962	/nfs/dbraw/zinc/24/89/62/572248962.db2.gz	HGHRLGQUSYEZPJ-BDAKNGLRSA-N	0	0	171.240	0.254	10	30		ACEERN
C[C@@H](/C(N)=N/O)N(C)C(=O)CC1CC1	49937677	572249027	/nfs/dbraw/zinc/24/90/27/572249027.db2.gz	OLFVDDMWARRVQL-LURJTMIESA-N	0	0	199.254	0.380	10	30		ACEERN
CC[C@@H](NC(=O)CC1CC1)/C(N)=N/O	49732380	572249113	/nfs/dbraw/zinc/24/91/13/572249113.db2.gz	QPRVUMRORPMIRC-SSDOTTSWSA-N	0	0	199.254	0.428	10	30		ACEERN
C=CC[N@@H+](C)[C@@H]1COCC[C@H]1O	687714738	572249098	/nfs/dbraw/zinc/24/90/98/572249098.db2.gz	HGHRLGQUSYEZPJ-RKDXNWHRSA-N	0	0	171.240	0.254	10	30		ACEERN
CN(CC/C(N)=N/O)C(=O)CC1CC1	49732362	572249234	/nfs/dbraw/zinc/24/92/34/572249234.db2.gz	OTSQSLAQPCPOQQ-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
C[C@H](/C(N)=N/O)N(C)C(=O)CC1CC1	49937678	572249267	/nfs/dbraw/zinc/24/92/67/572249267.db2.gz	OLFVDDMWARRVQL-ZCFIWIBFSA-N	0	0	199.254	0.380	10	30		ACEERN
C[C@@H](NCCC#N)c1ccnn1C	235216719	572249296	/nfs/dbraw/zinc/24/92/96/572249296.db2.gz	WKXCLSUTZNYSJH-MRVPVSSYSA-N	0	0	178.239	0.984	10	30		ACEERN
C[C@H](NC(=O)CC1CC1)/C(N)=N/O	49732374	572249418	/nfs/dbraw/zinc/24/94/18/572249418.db2.gz	RWQPRXFBDRXBDD-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
N#CCCCCN1C(=O)COCC1=O	49579505	572249424	/nfs/dbraw/zinc/24/94/24/572249424.db2.gz	YDSKMRLGVWJFIJ-UHFFFAOYSA-N	0	0	196.206	0.066	10	30		ACEERN
C=CC[N@@H+](C)[C@H]1COCC[C@H]1O	687714736	572249558	/nfs/dbraw/zinc/24/95/58/572249558.db2.gz	HGHRLGQUSYEZPJ-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
C=CCOC[C@@H](O)[C@@H](O)CC	223775288	572249690	/nfs/dbraw/zinc/24/96/90/572249690.db2.gz	LBUOLASGCRMKLF-JGVFFNPUSA-N	0	0	160.213	0.321	10	30		ACEERN
CCN(C/C(N)=N/O)C(=O)CC1CC1	49937000	572249871	/nfs/dbraw/zinc/24/98/71/572249871.db2.gz	AOEUJWIVDLNANI-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
C=CC[N@@H+](C)[C@H]1COCC[C@@H]1O	687714737	572249947	/nfs/dbraw/zinc/24/99/47/572249947.db2.gz	HGHRLGQUSYEZPJ-IUCAKERBSA-N	0	0	171.240	0.254	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@@H](C(=O)[O-])C1CC1	235441900	572250036	/nfs/dbraw/zinc/25/00/36/572250036.db2.gz	CUGIWCXYVLVYBS-VXNVDRBHSA-N	0	0	181.235	0.851	10	30		ACEERN
CC#CCCN1CCN(C)C1=O	687714732	572250148	/nfs/dbraw/zinc/25/01/48/572250148.db2.gz	OQSGPABIXKOHAK-UHFFFAOYSA-N	0	0	166.224	0.767	10	30		ACEERN
CC(C)(NC(=O)CC1CC1)/C(N)=N/O	49732387	572250151	/nfs/dbraw/zinc/25/01/51/572250151.db2.gz	OSKBSDRXLWAZND-UHFFFAOYSA-N	0	0	199.254	0.428	10	30		ACEERN
C=C(/C=C(\C=C\CO)CO)CO	393373136	572250185	/nfs/dbraw/zinc/25/01/85/572250185.db2.gz	PZGZSQPUZBLKLG-FUZXSYEZSA-N	0	0	170.208	0.002	10	30		ACEERN
C=C(/C=C(\C=C/CO)CO)CO	393373138	572250295	/nfs/dbraw/zinc/25/02/95/572250295.db2.gz	PZGZSQPUZBLKLG-KRCYNEMASA-N	0	0	170.208	0.002	10	30		ACEERN
C[C@@H](NC(=O)CC1CC1)/C(N)=N/O	49732376	572250561	/nfs/dbraw/zinc/25/05/61/572250561.db2.gz	RWQPRXFBDRXBDD-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NC(=O)CC1CC1	50389453	572250756	/nfs/dbraw/zinc/25/07/56/572250756.db2.gz	UEVKNEBMVKSCAU-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
CCCC(=O)N[C@H](C)C/C(N)=N/O	50388833	572251131	/nfs/dbraw/zinc/25/11/31/572251131.db2.gz	HQEZDQZFRHEIKU-ZCFIWIBFSA-N	0	0	187.243	0.428	10	30		ACEERN
CCOC(=O)N[C@H](C)C/C(N)=N/O	50389516	572251376	/nfs/dbraw/zinc/25/13/76/572251376.db2.gz	LPHVDFJCCMPOSJ-RXMQYKEDSA-N	0	0	189.215	0.258	10	30		ACEERN
CCOC(=O)N[C@@H](C)C/C(N)=N/O	50389514	572251240	/nfs/dbraw/zinc/25/12/40/572251240.db2.gz	LPHVDFJCCMPOSJ-YFKPBYRVSA-N	0	0	189.215	0.258	10	30		ACEERN
CCOCCC(=O)C(C#N)C#N	117853997	572251452	/nfs/dbraw/zinc/25/14/52/572251452.db2.gz	XLBGWAAFZISIGJ-UHFFFAOYSA-N	0	0	166.180	0.645	10	30		ACEERN
CCC(=O)N[C@@H](C)C/C(N)=N/O	50388774	572251537	/nfs/dbraw/zinc/25/15/37/572251537.db2.gz	JSGDNKHOVPFUCH-YFKPBYRVSA-N	0	0	173.216	0.038	10	30		ACEERN
C[C@H](C/C(N)=N/O)NC(=O)CC1CC1	50389455	572251611	/nfs/dbraw/zinc/25/16/11/572251611.db2.gz	UEVKNEBMVKSCAU-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
CCC(=O)N[C@H](C)C/C(N)=N/O	50388776	572251967	/nfs/dbraw/zinc/25/19/67/572251967.db2.gz	JSGDNKHOVPFUCH-RXMQYKEDSA-N	0	0	173.216	0.038	10	30		ACEERN
CCCC(=O)N[C@@H](C)C/C(N)=N/O	50388831	572252540	/nfs/dbraw/zinc/25/25/40/572252540.db2.gz	HQEZDQZFRHEIKU-LURJTMIESA-N	0	0	187.243	0.428	10	30		ACEERN
Cc1[n-]n(CCC#N)c(=O)c1CC[NH3+]	117915019	572252720	/nfs/dbraw/zinc/25/27/20/572252720.db2.gz	VHGDHRWPMDCOLR-MRVPVSSYSA-N	0	0	194.238	0.083	10	30		ACEERN
C#CCSc1nnc(C(C)C)n1N	307098027	572327222	/nfs/dbraw/zinc/32/72/22/572327222.db2.gz	QLWMRIDQUUFVOE-UHFFFAOYSA-N	0	0	196.279	0.841	10	30		ACEERN
C#C[C@@H](O)/C=C/COC(C)(C)C#C	238197759	572327323	/nfs/dbraw/zinc/32/73/23/572327323.db2.gz	RKSVIUVKRKNRKR-QROSGCPLSA-N	0	0	178.231	0.965	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)COC	307975016	572327363	/nfs/dbraw/zinc/32/73/63/572327363.db2.gz	KDAROSJEEVGZOH-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
CC(C)[C@@H]1O[C@H]1[C@@H](C)O	59838900	572327338	/nfs/dbraw/zinc/32/73/38/572327338.db2.gz	LKCZHKBYFPIEID-VQVTYTSYSA-N	0	0	130.187	0.791	10	30		ACEERN
C#CCONC(=O)N(CC)CC	307975802	572327340	/nfs/dbraw/zinc/32/73/40/572327340.db2.gz	KXHNEYAGJODHAJ-UHFFFAOYSA-N	0	0	170.212	0.603	10	30		ACEERN
COCOC/C=C\CC#CCO	307975137	572327400	/nfs/dbraw/zinc/32/74/00/572327400.db2.gz	FJUWRYAOLKDPGP-XQRVVYSFSA-N	0	0	170.208	0.549	10	30		ACEERN
CC(=O)C(=CN)NC(=O)C(F)(F)F	307976103	572327456	/nfs/dbraw/zinc/32/74/56/572327456.db2.gz	URBSXXHJJPLFCZ-RQOWECAXSA-N	0	0	196.128	0.054	10	30		ACEERN
OCCN/N=C/c1cccc(O)c1	76262054	572328297	/nfs/dbraw/zinc/32/82/97/572328297.db2.gz	LBBIPKYOHUTDDS-YRNVUSSQSA-N	0	0	180.207	0.308	10	30		ACEERN
CC[C@@H](CO)[NH2+][C@H](C)[C@@H](C)C#N	307976712	572328355	/nfs/dbraw/zinc/32/83/55/572328355.db2.gz	LUTBDYXKGXJMQV-YIZRAAEISA-N	0	0	170.256	0.895	10	30		ACEERN
C=C(C)[C@@H]1C[C@H]2NC(=O)[C@@H]1C(=O)[C@H]2C	307036196	572326263	/nfs/dbraw/zinc/32/62/63/572326263.db2.gz	YBIFSEGOCCTTSE-MAUMQABQSA-N	0	0	193.246	0.902	10	30		ACEERN
C=CCO[C@H](O)COC(C)C	238197151	572326333	/nfs/dbraw/zinc/32/63/33/572326333.db2.gz	SEYNPGZLWIQORN-QMMMGPOBSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C[C@@H](C)[C@@H](C(=O)OC)[C@H](C)O	307974915	572326371	/nfs/dbraw/zinc/32/63/71/572326371.db2.gz	DYRNLQYMSHKCDZ-GJMOJQLCSA-N	0	0	172.224	0.979	10	30		ACEERN
C=CCOC(=O)CC(=O)N(C)C	307974985	572326383	/nfs/dbraw/zinc/32/63/83/572326383.db2.gz	KAFKLYUJFWFEJM-UHFFFAOYSA-N	0	0	171.196	0.194	10	30		ACEERN
Cc1ccccc1/C=N/NCCO	76262051	572326386	/nfs/dbraw/zinc/32/63/86/572326386.db2.gz	NIWCZRALIGICLU-XYOKQWHBSA-N	0	0	178.235	0.911	10	30		ACEERN
C=C[C@@H]1[C@H](O)C[C@H]2OC(=O)C[C@H]12	307005991	572326398	/nfs/dbraw/zinc/32/63/98/572326398.db2.gz	FOIIZBCBQCDEKU-LXGUWJNJSA-N	0	0	168.192	0.485	10	30		ACEERN
C#C[C@H](O)/C=C/COC(C)(C)C#C	238197738	572326458	/nfs/dbraw/zinc/32/64/58/572326458.db2.gz	RKSVIUVKRKNRKR-JARNTUPDSA-N	0	0	178.231	0.965	10	30		ACEERN
C=CC(C)(C)CN1C[C@@H](O)CC1=O	307029255	572326563	/nfs/dbraw/zinc/32/65/63/572326563.db2.gz	IXSSIWYBRKSUDW-QMMMGPOBSA-N	0	0	183.251	0.792	10	30		ACEERN
COCCNN=C1CSC[C@@H]1C	307975418	572326623	/nfs/dbraw/zinc/32/66/23/572326623.db2.gz	KNTPACBSMFNPDD-ZETCQYMHSA-N	0	0	188.296	0.961	10	30		ACEERN
C/C(=N\N)c1cccnc1	59806652	572326624	/nfs/dbraw/zinc/32/66/24/572326624.db2.gz	ROPXFEZINPKBAU-UXBLZVDNSA-N	0	0	135.170	0.764	10	30		ACEERN
Cc1cccc(/C=N/NCCO)c1	76262050	572326726	/nfs/dbraw/zinc/32/67/26/572326726.db2.gz	VWAZBKOWGIVEKI-XYOKQWHBSA-N	0	0	178.235	0.911	10	30		ACEERN
CCNC(=O)CSCC(C)=NO	307975177	572326751	/nfs/dbraw/zinc/32/67/51/572326751.db2.gz	KIJMUMMLUIIHHG-UHFFFAOYSA-N	0	0	190.268	0.706	10	30		ACEERN
CN1CCC(=NNCC(F)F)C1	307975453	572326825	/nfs/dbraw/zinc/32/68/25/572326825.db2.gz	KPSROFBRWQAWJD-UHFFFAOYSA-N	0	0	177.198	0.533	10	30		ACEERN
C#CCN[C@@H](C#N)[C@@H]1CCOC1	51962740	572326844	/nfs/dbraw/zinc/32/68/44/572326844.db2.gz	HALPJZGGGRULTF-BDAKNGLRSA-N	0	0	164.208	0.138	10	30		ACEERN
CCOCCCNC(=O)CS	88225559	572326878	/nfs/dbraw/zinc/32/68/78/572326878.db2.gz	WYZQPUPWHWHSBE-UHFFFAOYSA-N	0	0	177.269	0.459	10	30		ACEERN
Cc1ccc(/C=N/NCCO)o1	76262049	572328539	/nfs/dbraw/zinc/32/85/39/572328539.db2.gz	NAEFXPVVUMTFSW-UXBLZVDNSA-N	0	0	168.196	0.504	10	30		ACEERN
COc1ccccc1/C=N/NCCO	76262060	572326982	/nfs/dbraw/zinc/32/69/82/572326982.db2.gz	OJPCMRGSRCMPNQ-XYOKQWHBSA-N	0	0	194.234	0.611	10	30		ACEERN
CC(C)NOC(=O)C(C)(C)CO	238197841	572327115	/nfs/dbraw/zinc/32/71/15/572327115.db2.gz	RSNXXTRXCLFUFH-UHFFFAOYSA-N	0	0	175.228	0.461	10	30		ACEERN
C=CC1(O)CC(OC)C1	234672015	572327142	/nfs/dbraw/zinc/32/71/42/572327142.db2.gz	ODSLFLBCLQZAGP-UHFFFAOYSA-N	0	0	128.171	0.712	10	30		ACEERN
COc1cccc(/C=N/NCCO)c1	76262061	572327569	/nfs/dbraw/zinc/32/75/69/572327569.db2.gz	GZAPSIGBSLRNSF-XYOKQWHBSA-N	0	0	194.234	0.611	10	30		ACEERN
Cc1ccsc1/C=N/NCCO	76262058	572327645	/nfs/dbraw/zinc/32/76/45/572327645.db2.gz	DYJHRTNPRAQREO-UXBLZVDNSA-N	0	0	184.264	0.972	10	30		ACEERN
C#CCCC(=O)N[C@H](C)COC	307975015	572327647	/nfs/dbraw/zinc/32/76/47/572327647.db2.gz	KDAROSJEEVGZOH-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#C[C@]1(C)CO[C@@H](C)N1C	307058419	572327655	/nfs/dbraw/zinc/32/76/55/572327655.db2.gz	GBHRBJIVDNGQPT-JGVFFNPUSA-N	0	0	139.198	0.686	10	30		ACEERN
COCCCN(CC#N)CC#N	307975432	572327668	/nfs/dbraw/zinc/32/76/68/572327668.db2.gz	KOOFQVSMOUICPH-UHFFFAOYSA-N	0	0	167.212	0.372	10	30		ACEERN
OCCN/N=C/c1ccc(O)cc1O	76262062	572327812	/nfs/dbraw/zinc/32/78/12/572327812.db2.gz	XUQVDXIKUIBEIZ-IZZDOVSWSA-N	0	0	196.206	0.014	10	30		ACEERN
C#CCCC#C[C@H](O)C=C	221685862	572327819	/nfs/dbraw/zinc/32/78/19/572327819.db2.gz	DDRJSZMWDXWEGJ-SECBINFHSA-N	0	0	134.178	0.950	10	30		ACEERN
C=CC[C@@H](N)c1nnc(C(C)(C)O)o1	238196146	572327949	/nfs/dbraw/zinc/32/79/49/572327949.db2.gz	XUCJNEIBOUQTIL-ZCFIWIBFSA-N	0	0	197.238	0.873	10	30		ACEERN
CCCN(CC#N)C(=O)[C@H](C)O	307976718	572328044	/nfs/dbraw/zinc/32/80/44/572328044.db2.gz	LUXSHMGCZDIALI-ZETCQYMHSA-N	0	0	170.212	0.129	10	30		ACEERN
CC(C)[C@](C#N)(CCC#N)C(N)=O	238197118	572327987	/nfs/dbraw/zinc/32/79/87/572327987.db2.gz	NFOFNOAAPPDBDK-SECBINFHSA-N	0	0	179.223	0.941	10	30		ACEERN
C#CCONCCC(=O)OCC	307976541	572327999	/nfs/dbraw/zinc/32/79/99/572327999.db2.gz	LPEBNASOIDMRJX-UHFFFAOYSA-N	0	0	171.196	0.094	10	30		ACEERN
OCCN/N=C/c1ccccc1F	76262055	572328047	/nfs/dbraw/zinc/32/80/47/572328047.db2.gz	WUIOTLRQKHXTLY-KPKJPENVSA-N	0	0	182.198	0.742	10	30		ACEERN
OCCN/N=C/c1ccccc1O	76262052	572328023	/nfs/dbraw/zinc/32/80/23/572328023.db2.gz	FAOULCPMWPKQDD-YRNVUSSQSA-N	0	0	180.207	0.308	10	30		ACEERN
CCCN(CC#N)C(=O)[C@@H](C)O	307976717	572328031	/nfs/dbraw/zinc/32/80/31/572328031.db2.gz	LUXSHMGCZDIALI-SSDOTTSWSA-N	0	0	170.212	0.129	10	30		ACEERN
C=C[C@@H](C)NOCCOC	234677862	572328096	/nfs/dbraw/zinc/32/80/96/572328096.db2.gz	QFAJJFYBXBQGQB-SSDOTTSWSA-N	0	0	145.202	0.729	10	30		ACEERN
CC[C@@H](CO)[NH2+][C@@H](C)[C@H](C)C#N	307976711	572328176	/nfs/dbraw/zinc/32/81/76/572328176.db2.gz	LUTBDYXKGXJMQV-VGMNWLOBSA-N	0	0	170.256	0.895	10	30		ACEERN
OCCN/N=C/c1ccc(F)cc1	76262057	572328212	/nfs/dbraw/zinc/32/82/12/572328212.db2.gz	SVSPLOHHBQLXHH-KPKJPENVSA-N	0	0	182.198	0.742	10	30		ACEERN
OCCN/N=C/c1cccc(F)c1	76262056	572328411	/nfs/dbraw/zinc/32/84/11/572328411.db2.gz	XWAWNQRODNOPAT-KPKJPENVSA-N	0	0	182.198	0.742	10	30		ACEERN
OCCN/N=C/c1ccc(O)cc1	76262053	572328418	/nfs/dbraw/zinc/32/84/18/572328418.db2.gz	BOBRDVLWSPAVHF-YRNVUSSQSA-N	0	0	180.207	0.308	10	30		ACEERN
C=C[C@@H]([NH2+][C@@H](C)CCCO)C(=O)[O-]	300942859	572328602	/nfs/dbraw/zinc/32/86/02/572328602.db2.gz	DTKZERQVULJFTJ-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
COC/C(C)=N/O	59862339	572328878	/nfs/dbraw/zinc/32/88/78/572328878.db2.gz	UGFAVLZNXICNCF-SNAWJCMRSA-N	0	0	103.121	0.483	10	30		ACEERN
C=C1C[C@@H]2[C@H](O)CC(=O)[C@@H]12	307087717	572329411	/nfs/dbraw/zinc/32/94/11/572329411.db2.gz	RZDFOZMWWAZHMX-JKMUOGBPSA-N	0	0	138.166	0.512	10	30		ACEERN
C=C1[C@@H]2C[C@@H]3[C@H]1[C@@H]3[C@H]2O	307058829	572329020	/nfs/dbraw/zinc/32/90/20/572329020.db2.gz	MECFYLZVSUKFQP-YMVPXFTJSA-N	0	0	122.167	0.799	10	30		ACEERN
C#C[C@H](O)[C@H]1OC(C)(C)O[C@H]1C=C	307039966	572329071	/nfs/dbraw/zinc/32/90/71/572329071.db2.gz	HRAPUWBSTARDGW-XHNCKOQMSA-N	0	0	182.219	0.687	10	30		ACEERN
C#CCON[C@H](C#C)CC	307039538	572329112	/nfs/dbraw/zinc/32/91/12/572329112.db2.gz	KIPLBCWZPKBRHM-MRVPVSSYSA-N	0	0	137.182	0.553	10	30		ACEERN
C#CCN(CC)[C@@H](C#N)COC	307979139	572329178	/nfs/dbraw/zinc/32/91/78/572329178.db2.gz	NOXCCUKNELKDJZ-VIFPVBQESA-N	0	0	166.224	0.480	10	30		ACEERN
C=C(/C=C(/C=C/CO)CO)CO	238629215	572329247	/nfs/dbraw/zinc/32/92/47/572329247.db2.gz	PZGZSQPUZBLKLG-QUJRGRDMSA-N	0	0	170.208	0.002	10	30		ACEERN
C#CCN(CC)[C@H](C#N)COC	307979138	572329249	/nfs/dbraw/zinc/32/92/49/572329249.db2.gz	NOXCCUKNELKDJZ-SECBINFHSA-N	0	0	166.224	0.480	10	30		ACEERN
CC#CC(=O)NCC[C@H]1CCCO1	307007730	572329258	/nfs/dbraw/zinc/32/92/58/572329258.db2.gz	GXQZNURRYPFBQJ-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)C(C)(C)C1	307070696	572329319	/nfs/dbraw/zinc/32/93/19/572329319.db2.gz	FKGKXCFXXYMJAQ-MRVPVSSYSA-N	0	0	198.266	0.585	10	30		ACEERN
CC(C)(C)C#CCOC(=O)CO	307098144	572329476	/nfs/dbraw/zinc/32/94/76/572329476.db2.gz	QNWYMYRCNWPQOR-UHFFFAOYSA-N	0	0	170.208	0.571	10	30		ACEERN
C#CCONCC1CCOCC1	307977845	572329496	/nfs/dbraw/zinc/32/94/96/572329496.db2.gz	MMGHDTOSCLRALO-UHFFFAOYSA-N	0	0	169.224	0.567	10	30		ACEERN
COC1CC(O)(CC#N)C1	234672102	572329506	/nfs/dbraw/zinc/32/95/06/572329506.db2.gz	GCUXLASCLVZGQB-UHFFFAOYSA-N	0	0	141.170	0.440	10	30		ACEERN
CC#CCOC(=O)c1ccnn1C	307098894	572329662	/nfs/dbraw/zinc/32/96/62/572329662.db2.gz	FKTMEIWUPUEPMC-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
CCC(CC)(/C(N)=N/O)/C(N)=N/O	238203245	572329715	/nfs/dbraw/zinc/32/97/15/572329715.db2.gz	WPIMYELNTBLSEQ-UHFFFAOYSA-N	0	0	188.231	0.286	10	30		ACEERN
C#CCN(CC)c1cc(C#N)cnn1	307068787	572329729	/nfs/dbraw/zinc/32/97/29/572329729.db2.gz	XVQHIBCQMDSFCB-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
C#CC[C@@H](O)[C@@H]1[C@H]2COC[C@H]21	307005604	572329933	/nfs/dbraw/zinc/32/99/33/572329933.db2.gz	KITIBEQFVYPLRE-XAVMHZPKSA-N	0	0	152.193	0.263	10	30		ACEERN
C=CCC(=O)N1CCCCN1	307068791	572330715	/nfs/dbraw/zinc/33/07/15/572330715.db2.gz	XWHAZOZYKBASKB-UHFFFAOYSA-N	0	0	154.213	0.690	10	30		ACEERN
C=C[C@@H](O)c1ccc(OC)nn1	307054449	572330021	/nfs/dbraw/zinc/33/00/21/572330021.db2.gz	XHIAQUGUJDOUBW-SSDOTTSWSA-N	0	0	166.180	0.705	10	30		ACEERN
C=C[C@H](O)c1ccc(OC)nn1	307054450	572330047	/nfs/dbraw/zinc/33/00/47/572330047.db2.gz	XHIAQUGUJDOUBW-ZETCQYMHSA-N	0	0	166.180	0.705	10	30		ACEERN
C#C[C@H](O)c1cc(OC)ns1	307054069	572331200	/nfs/dbraw/zinc/33/12/00/572331200.db2.gz	LDQIRNUIXWXFPM-YFKPBYRVSA-N	0	0	169.205	0.818	10	30		ACEERN
N#CCN(CC#N)C1CC1	23804887	572330144	/nfs/dbraw/zinc/33/01/44/572330144.db2.gz	YMAQOLNQSCESGD-UHFFFAOYSA-N	0	0	135.170	0.498	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](O)C[C@@H]1C)C(=O)[O-]	307099176	572330163	/nfs/dbraw/zinc/33/01/63/572330163.db2.gz	FPRUFGGFGRDFDI-YUMQZZPRSA-N	0	0	185.223	0.082	10	30		ACEERN
C#CC[C@]1(O)CCC[C@@H](O)C1	307085201	572330207	/nfs/dbraw/zinc/33/02/07/572330207.db2.gz	MAFSWEXGJBOJHF-BDAKNGLRSA-N	0	0	154.209	0.676	10	30		ACEERN
C=C[C@@H]1CO[C@@H](O)C[C@@H]1CCO	307018838	572330235	/nfs/dbraw/zinc/33/02/35/572330235.db2.gz	RGBQUNHVYIYCJK-HRDYMLBCSA-N	0	0	172.224	0.526	10	30		ACEERN
N#CCNC(=O)OCC(F)(F)F	83533655	572330408	/nfs/dbraw/zinc/33/04/08/572330408.db2.gz	BTTCTZPLTCUELC-UHFFFAOYSA-N	0	0	182.101	0.798	10	30		ACEERN
CC#CC[C@@H](C)[C@@H]1O[C@@H]1CO	307073331	572330411	/nfs/dbraw/zinc/33/04/11/572330411.db2.gz	ZYZQNRHLYJWAGP-HLTSFMKQSA-N	0	0	154.209	0.796	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cc[nH]n1	307004690	572330437	/nfs/dbraw/zinc/33/04/37/572330437.db2.gz	CYDWIYXSORNNEO-MRVPVSSYSA-N	0	0	163.224	0.863	10	30		ACEERN
N#CCCn1cnc(C#N)n1	60060273	572330438	/nfs/dbraw/zinc/33/04/38/572330438.db2.gz	DEWSOYOXZRSKKJ-UHFFFAOYSA-N	0	0	147.141	0.063	10	30		ACEERN
C=C1C[C@@H](C)[C@H](CO)O1	307094016	572330510	/nfs/dbraw/zinc/33/05/10/572330510.db2.gz	BRPPLLKWEMKMPK-VDTYLAMSSA-N	0	0	128.171	0.917	10	30		ACEERN
CCOc1nc(N)n(CCC#N)n1	86879599	572330534	/nfs/dbraw/zinc/33/05/34/572330534.db2.gz	DKBXZKBFKRJLRF-UHFFFAOYSA-N	0	0	181.199	0.173	10	30		ACEERN
N#CCCn1c(=O)cc[nH]c1=S	238622371	572330600	/nfs/dbraw/zinc/33/06/00/572330600.db2.gz	GKTMWECTLZZSKB-UHFFFAOYSA-N	0	0	181.220	0.820	10	30		ACEERN
C#CC(=O)N1CCCSCC1	307073646	572330705	/nfs/dbraw/zinc/33/07/05/572330705.db2.gz	ABTLPRQEJPRKTQ-UHFFFAOYSA-N	0	0	169.249	0.585	10	30		ACEERN
C=CCCCCC(C(N)=O)C(N)=O	238621942	572330818	/nfs/dbraw/zinc/33/08/18/572330818.db2.gz	DSMBNCIKLUAJTG-UHFFFAOYSA-N	0	0	184.239	0.320	10	30		ACEERN
COCCCC(=O)NCCC#N	88262098	572330849	/nfs/dbraw/zinc/33/08/49/572330849.db2.gz	GXEKVVDAPAJHSX-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
C#CC[C@H]1C=CC[C@@H]1O	307072812	572330916	/nfs/dbraw/zinc/33/09/16/572330916.db2.gz	YYWYFMIKJGMKRC-YUMQZZPRSA-N	0	0	122.167	0.947	10	30		ACEERN
C#CCON=C1N[C@H]2CCCC[C@@H]2N1	307008896	572330943	/nfs/dbraw/zinc/33/09/43/572330943.db2.gz	HHTYZURGPJACOB-IUCAKERBSA-N	0	0	193.250	0.411	10	30		ACEERN
CC(CO)(CO)/N=C/c1ccccn1	238202182	572331179	/nfs/dbraw/zinc/33/11/79/572331179.db2.gz	JTJGUUMPDAUWQW-WUXMJOGZSA-N	0	0	194.234	0.244	10	30		ACEERN
C[C@H](C#N)Cn1cnc(C#N)n1	60060304	572331211	/nfs/dbraw/zinc/33/12/11/572331211.db2.gz	XXDOMEAMVYLCDS-ZCFIWIBFSA-N	0	0	161.168	0.309	10	30		ACEERN
CCOCCC[C@H](C#N)CO	83553205	572331234	/nfs/dbraw/zinc/33/12/34/572331234.db2.gz	OABKCNHGKBHRJE-MRVPVSSYSA-N	0	0	157.213	0.935	10	30		ACEERN
C[C@@H](C#N)Cn1cnc(C#N)n1	60060308	572331257	/nfs/dbraw/zinc/33/12/57/572331257.db2.gz	XXDOMEAMVYLCDS-LURJTMIESA-N	0	0	161.168	0.309	10	30		ACEERN
C#Cc1ncc(C(=O)OCC)cn1	307009443	572331453	/nfs/dbraw/zinc/33/14/53/572331453.db2.gz	NAYIEYQOURXGRN-UHFFFAOYSA-N	0	0	176.175	0.635	10	30		ACEERN
C=CCONC(=O)C1CC1	307008895	572331622	/nfs/dbraw/zinc/33/16/22/572331622.db2.gz	HTSQAUJJNFUEOT-UHFFFAOYSA-N	0	0	141.170	0.630	10	30		ACEERN
C=CCC(=O)CN1CCC1	307084837	572331675	/nfs/dbraw/zinc/33/16/75/572331675.db2.gz	IXTIQQTUJOTCMY-UHFFFAOYSA-N	0	0	139.198	0.837	10	30		ACEERN
C#CCC1(O)CC(OC)C1	234672059	572331952	/nfs/dbraw/zinc/33/19/52/572331952.db2.gz	AVJVUMIYLMDQLO-UHFFFAOYSA-N	0	0	140.182	0.550	10	30		ACEERN
C=CCC[C@H](O)C(C)(CO)CO	238203257	572332127	/nfs/dbraw/zinc/33/21/27/572332127.db2.gz	PIGOWEIXVGREEU-QMMMGPOBSA-N	0	0	174.240	0.304	10	30		ACEERN
N#CCCCCn1cnc(C#N)n1	60060523	572332213	/nfs/dbraw/zinc/33/22/13/572332213.db2.gz	SXGJRRGDTWCOCT-UHFFFAOYSA-N	0	0	175.195	0.844	10	30		ACEERN
COC[C@@H](C)C(=O)O[C@@H](C)C#N	307981161	572332316	/nfs/dbraw/zinc/33/23/16/572332316.db2.gz	ORXJZUNNGSCTIC-RQJHMYQMSA-N	0	0	171.196	0.724	10	30		ACEERN
N#CC[C@@H](O)/C=C\CCCCO	307979371	572332361	/nfs/dbraw/zinc/33/23/61/572332361.db2.gz	MDWKTEJXZHWDEV-LVCFMKKZSA-N	0	0	169.224	0.980	10	30		ACEERN
C=C(C#CCCO)C/C=C/CO	238633817	572332441	/nfs/dbraw/zinc/33/24/41/572332441.db2.gz	PQVNBOILYRCBQX-DUXPYHPUSA-N	0	0	166.220	0.867	10	30		ACEERN
C=CCC[C@@H](O)C(C)(CO)CO	238203374	572333180	/nfs/dbraw/zinc/33/31/80/572333180.db2.gz	PIGOWEIXVGREEU-MRVPVSSYSA-N	0	0	174.240	0.304	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](O)[C@@H]1C	307132948	572332549	/nfs/dbraw/zinc/33/25/49/572332549.db2.gz	MCULYUGQIVLKJJ-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
C=CCOC[C@@H](O)C/C=C/CO	238632659	572332602	/nfs/dbraw/zinc/33/26/02/572332602.db2.gz	FEESGQLDELDAAH-NWALNABHSA-N	0	0	172.224	0.489	10	30		ACEERN
CCOCCCN(C)C/C(N)=N/O	83551480	572332954	/nfs/dbraw/zinc/33/29/54/572332954.db2.gz	VTRHXFRYNMDNBW-UHFFFAOYSA-N	0	0	189.259	0.091	10	30		ACEERN
C=C(C)[NH2+]CCC(=O)[O-]	307023426	572332723	/nfs/dbraw/zinc/33/27/23/572332723.db2.gz	XWNJVUDTSRLZBQ-UHFFFAOYSA-N	0	0	129.159	0.584	10	30		ACEERN
C#CC[C@H]1OCCC[C@@H]1O	222077054	572333001	/nfs/dbraw/zinc/33/30/01/572333001.db2.gz	MHBWWPFAWWPSEH-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
CCOCCC[C@@H](C#N)CO	83553206	572333008	/nfs/dbraw/zinc/33/30/08/572333008.db2.gz	OABKCNHGKBHRJE-QMMMGPOBSA-N	0	0	157.213	0.935	10	30		ACEERN
CN(C#N)CCC#N	60057167	572333286	/nfs/dbraw/zinc/33/32/86/572333286.db2.gz	LYEAQXRDEPJQLM-UHFFFAOYSA-N	0	0	109.132	0.313	10	30		ACEERN
C=CCOC(=O)N(C)OC	307139592	572333318	/nfs/dbraw/zinc/33/33/18/572333318.db2.gz	INWVYBKJJKEDNX-UHFFFAOYSA-N	0	0	145.158	0.802	10	30		ACEERN
C=CC[C@@H](C=C=CCO)CO	238633302	572333472	/nfs/dbraw/zinc/33/34/72/572333472.db2.gz	GPSXWWHFBHLPBA-ZGRZCQJASA-N	0	0	154.209	0.875	10	30		ACEERN
C=C(C)CCN1CC(=O)CC1=O	307065364	572333570	/nfs/dbraw/zinc/33/35/70/572333570.db2.gz	TXRAEXVQYFJXLL-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
C#CCN(CCO)C[C@@H](F)CC	307981163	572333645	/nfs/dbraw/zinc/33/36/45/572333645.db2.gz	OSAHSVHRLQVZMI-VIFPVBQESA-N	0	0	173.231	0.662	10	30		ACEERN
C=CCOC[C@H](O)C/C=C/CO	238632540	572333724	/nfs/dbraw/zinc/33/37/24/572333724.db2.gz	FEESGQLDELDAAH-CDAZIORVSA-N	0	0	172.224	0.489	10	30		ACEERN
C=C[C@]1(O)CCOC[C@@H]1OC	307145779	572333737	/nfs/dbraw/zinc/33/37/37/572333737.db2.gz	JNYWGGZURMWHTA-YUMQZZPRSA-N	0	0	158.197	0.339	10	30		ACEERN
C=C[C@@H](C)ONc1nnc(N)[nH]1	307066672	572333790	/nfs/dbraw/zinc/33/37/90/572333790.db2.gz	UOMMSQKNNDSKJQ-SCSAIBSYSA-N	0	0	169.188	0.305	10	30		ACEERN
C=C[C@H](O)[C@H](C)C(=O)N(C)C	196746434	572333896	/nfs/dbraw/zinc/33/38/96/572333896.db2.gz	MTCCTAPKIDBIOV-BQBZGAKWSA-N	0	0	157.213	0.258	10	30		ACEERN
CC(C)[C@H]([NH2+][C@@H](C)CC#N)C(=O)[O-]	238205973	572333935	/nfs/dbraw/zinc/33/39/35/572333935.db2.gz	FQBDMRDCLPDQKL-YUMQZZPRSA-N	0	0	184.239	0.987	10	30		ACEERN
C=C[C@H]1[C@@H]2CC(=O)O[C@@H]2C[C@H]1O	307005997	572334025	/nfs/dbraw/zinc/33/40/25/572334025.db2.gz	FOIIZBCBQCDEKU-RULNZFCNSA-N	0	0	168.192	0.485	10	30		ACEERN
C#C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C=C	307039963	572334049	/nfs/dbraw/zinc/33/40/49/572334049.db2.gz	HRAPUWBSTARDGW-CIUDSAMLSA-N	0	0	182.219	0.687	10	30		ACEERN
COC1CC(C#N)(OC)C1	234673948	572334056	/nfs/dbraw/zinc/33/40/56/572334056.db2.gz	PJQGPVUPWJMYFN-UHFFFAOYSA-N	0	0	141.170	0.704	10	30		ACEERN
N#CCC(=O)CCC(=O)CC#N	238631701	572334119	/nfs/dbraw/zinc/33/41/19/572334119.db2.gz	BTVDYKQXYNYOFY-UHFFFAOYSA-N	0	0	164.164	0.732	10	30		ACEERN
COC[C@H](C)C(=O)O[C@@H](C)C#N	307981156	572334243	/nfs/dbraw/zinc/33/42/43/572334243.db2.gz	ORXJZUNNGSCTIC-BQBZGAKWSA-N	0	0	171.196	0.724	10	30		ACEERN
C=C[C@@H](O)CC(=O)N(C)C	196746393	572334255	/nfs/dbraw/zinc/33/42/55/572334255.db2.gz	SKNZKFBZZSSOFJ-ZCFIWIBFSA-N	0	0	143.186	0.012	10	30		ACEERN
C#CCCC1(O)CC(OC)C1	234672354	572334312	/nfs/dbraw/zinc/33/43/12/572334312.db2.gz	ZWFBHXXAGSITOU-UHFFFAOYSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CCN(CCO)C[C@H](F)CC	307981162	572334324	/nfs/dbraw/zinc/33/43/24/572334324.db2.gz	OSAHSVHRLQVZMI-SECBINFHSA-N	0	0	173.231	0.662	10	30		ACEERN
C=C[C@H](C)NOCCOC	234675474	572334374	/nfs/dbraw/zinc/33/43/74/572334374.db2.gz	QFAJJFYBXBQGQB-ZETCQYMHSA-N	0	0	145.202	0.729	10	30		ACEERN
C=C[C@H](O)[C@@H](C)C(=O)N(C)C	196746442	572334444	/nfs/dbraw/zinc/33/44/44/572334444.db2.gz	MTCCTAPKIDBIOV-RQJHMYQMSA-N	0	0	157.213	0.258	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NCC(F)F	147787987	572334502	/nfs/dbraw/zinc/33/45/02/572334502.db2.gz	XCUWGGIPKHNJHW-BYPYZUCNSA-N	0	0	181.186	0.366	10	30		ACEERN
CCC(=NC)NC#N	60120729	572337512	/nfs/dbraw/zinc/33/75/12/572337512.db2.gz	FBLHOTXLNLTDET-UHFFFAOYSA-N	0	0	111.148	0.495	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](O)C(C)C	307082961	572334580	/nfs/dbraw/zinc/33/45/80/572334580.db2.gz	UZJGZRWQISUMKB-HTQZYQBOSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CCOC(=O)c1cnnc(C)c1	307000093	572334591	/nfs/dbraw/zinc/33/45/91/572334591.db2.gz	AXPHTEBZGNBIER-UHFFFAOYSA-N	0	0	176.175	0.575	10	30		ACEERN
C=C1CN(CC(=O)[O-])C[C@@H]2CCC[N@H+]12	307126850	572334680	/nfs/dbraw/zinc/33/46/80/572334680.db2.gz	MUIRRLZCZJBLQR-VIFPVBQESA-N	0	0	196.250	0.365	10	30		ACEERN
C=CC[C@H](C=C=CCO)CO	238633320	572334852	/nfs/dbraw/zinc/33/48/52/572334852.db2.gz	GPSXWWHFBHLPBA-MSITZKOUSA-N	0	0	154.209	0.875	10	30		ACEERN
COC[C@@H](C)C(=O)O[C@H](C)C#N	307981159	572334860	/nfs/dbraw/zinc/33/48/60/572334860.db2.gz	ORXJZUNNGSCTIC-RNFRBKRXSA-N	0	0	171.196	0.724	10	30		ACEERN
C=C[C@@H](C)OC(=S)NN	307096262	572335012	/nfs/dbraw/zinc/33/50/12/572335012.db2.gz	HJVWPNFGZQOHIL-SCSAIBSYSA-N	0	0	146.215	0.326	10	30		ACEERN
CC(C)[C@@](C#N)(CCC#N)C(N)=O	238205375	572335052	/nfs/dbraw/zinc/33/50/52/572335052.db2.gz	NFOFNOAAPPDBDK-VIFPVBQESA-N	0	0	179.223	0.941	10	30		ACEERN
C=C[C@H](O)COCCOC	234673296	572335091	/nfs/dbraw/zinc/33/50/91/572335091.db2.gz	ASNOXJMQPBFCNV-ZETCQYMHSA-N	0	0	146.186	0.196	10	30		ACEERN
N#Cc1cc(-c2ccnnc2)c[n-]c1=O	238634032	572335171	/nfs/dbraw/zinc/33/51/71/572335171.db2.gz	JAHZDPYHQCWZPU-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
COC[C@H](C)C(=O)O[C@H](C)C#N	307981158	572335367	/nfs/dbraw/zinc/33/53/67/572335367.db2.gz	ORXJZUNNGSCTIC-NKWVEPMBSA-N	0	0	171.196	0.724	10	30		ACEERN
N/[NH+]=C1/CCc2ccc(N)cc21	60170833	572335928	/nfs/dbraw/zinc/33/59/28/572335928.db2.gz	AODBNILOEIAUSS-XFXZXTDPSA-N	0	0	161.208	0.878	10	30		ACEERN
C=CC[NH+]1CCC([C@@H](O)C(C)=O)CC1	238206500	572336026	/nfs/dbraw/zinc/33/60/26/572336026.db2.gz	GIOHMTSRPZASRB-NSHDSACASA-N	0	0	197.278	0.834	10	30		ACEERN
CC[C@@]([NH3+])(CS)C(=O)[O-]	60176537	572336048	/nfs/dbraw/zinc/33/60/48/572336048.db2.gz	VKUCHMVHDHABFA-RXMQYKEDSA-N	0	0	149.215	0.108	10	30		ACEERN
COc1cnc(C=O)c(C#N)c1	514260851	572336186	/nfs/dbraw/zinc/33/61/86/572336186.db2.gz	QOFFBUDLYCXOQE-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
C#CCCC(=O)N1C[C@H](O)C[C@@H]1C	307115885	572336236	/nfs/dbraw/zinc/33/62/36/572336236.db2.gz	OFCYQPGIBMIZMW-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CCn1ccnc1[C@@H](O)CC	307107770	572336362	/nfs/dbraw/zinc/33/63/62/572336362.db2.gz	ZOUBKQQHJHLGFS-QMMMGPOBSA-N	0	0	164.208	0.960	10	30		ACEERN
C=C(COCCC)NN	307162612	572336387	/nfs/dbraw/zinc/33/63/87/572336387.db2.gz	LLEQHVUXHSROMY-UHFFFAOYSA-N	0	0	130.191	0.390	10	30		ACEERN
CC(C)C(C=O)(C(=O)NO)C(C)C	238207978	572336460	/nfs/dbraw/zinc/33/64/60/572336460.db2.gz	FLPNZYJDTNJRTB-UHFFFAOYSA-N	0	0	187.239	0.989	10	30		ACEERN
CC[C@@H]1C(=O)CCC1=NNC(N)=S	307981672	572336690	/nfs/dbraw/zinc/33/66/90/572336690.db2.gz	FZUIDAGICQZLNC-YFKPBYRVSA-N	0	0	199.279	0.565	10	30		ACEERN
COCCNN=C[C@H]1CCSC1	307982071	572336802	/nfs/dbraw/zinc/33/68/02/572336802.db2.gz	PHWMKVMCCQJTNK-MRVPVSSYSA-N	0	0	188.296	0.961	10	30		ACEERN
CC(N[C@@H](C)C#N)N[C@@H](C)C#N	238208976	572336853	/nfs/dbraw/zinc/33/68/53/572336853.db2.gz	YFHMJUHANCKBQI-BQBZGAKWSA-N	0	0	166.228	0.336	10	30		ACEERN
CCCC[NH2+]CC=O	60122708	572336865	/nfs/dbraw/zinc/33/68/65/572336865.db2.gz	NIZYOZGZYULYMF-UHFFFAOYSA-N	0	0	115.176	0.575	10	30		ACEERN
COCCOc1ccc(N)c(C#N)n1	234684517	572336911	/nfs/dbraw/zinc/33/69/11/572336911.db2.gz	YSKSUDOQSQGKBS-UHFFFAOYSA-N	0	0	193.206	0.561	10	30		ACEERN
C=CCN(CC)S(=O)(=O)NCC	307982003	572337056	/nfs/dbraw/zinc/33/70/56/572337056.db2.gz	PECPAKWTJQLOHS-UHFFFAOYSA-N	0	0	192.284	0.349	10	30		ACEERN
OCCON=Cc1ccccn1	307981411	572337120	/nfs/dbraw/zinc/33/71/20/572337120.db2.gz	ORRXSTGDXMYPNG-UHFFFAOYSA-N	0	0	166.180	0.424	10	30		ACEERN
C=CCOC(C)(C)[C@@H](O)C(C)=O	238206374	572337173	/nfs/dbraw/zinc/33/71/73/572337173.db2.gz	HBOAEXSGHIBGIZ-QMMMGPOBSA-N	0	0	172.224	0.918	10	30		ACEERN
C#C[C@@](C)(CO)[NH2+]CCCC	238206986	572337235	/nfs/dbraw/zinc/33/72/35/572337235.db2.gz	MRVXLBALIJQIEA-VIFPVBQESA-N	0	0	155.241	0.760	10	30		ACEERN
CC[C@H]1C(=O)CCC1=NNC(N)=S	307981670	572337248	/nfs/dbraw/zinc/33/72/48/572337248.db2.gz	FZUIDAGICQZLNC-RXMQYKEDSA-N	0	0	199.279	0.565	10	30		ACEERN
C#CC[C@H]1OCCC[C@H]1O	222076998	572337292	/nfs/dbraw/zinc/33/72/92/572337292.db2.gz	MHBWWPFAWWPSEH-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
O[C@H]1C[C@@H](O)C=C1C#C/C=C\Cl	307170276	572337348	/nfs/dbraw/zinc/33/73/48/572337348.db2.gz	AWNSNALOPWEVNM-PJKNHULFSA-N	0	0	184.622	0.794	10	30		ACEERN
C=CCC(C(N)=O)(C(N)=O)C(C)C	238208127	572337464	/nfs/dbraw/zinc/33/74/64/572337464.db2.gz	FPCONCJGUUVFLG-UHFFFAOYSA-N	0	0	184.239	0.176	10	30		ACEERN
COCCNN=Cc1cscn1	307981678	572337437	/nfs/dbraw/zinc/33/74/37/572337437.db2.gz	PCXJRCUBWWOYDA-UHFFFAOYSA-N	0	0	185.252	0.713	10	30		ACEERN
C[C@H](C(=O)NC1CCC1)/C(N)=N/O	52213581	572337444	/nfs/dbraw/zinc/33/74/44/572337444.db2.gz	VYXJACIKHIKXTC-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
OCCON=Cc1ccncc1	307981196	572337549	/nfs/dbraw/zinc/33/75/49/572337549.db2.gz	OCZRAGDEOGHYJG-UHFFFAOYSA-N	0	0	166.180	0.424	10	30		ACEERN
COCCN[C@]1(C#N)CO[C@@H](C)[C@H]1C	405548648	572337598	/nfs/dbraw/zinc/33/75/98/572337598.db2.gz	AVJVLCXRGNZFCT-KXUCPTDWSA-N	0	0	198.266	0.540	10	30		ACEERN
C/C=C/Cn1cnc(C#N)n1	60142890	572337677	/nfs/dbraw/zinc/33/76/77/572337677.db2.gz	IWLXVKDMSSZWSY-NSCUHMNNSA-N	0	0	148.169	0.726	10	30		ACEERN
CC[C@H](O)C(=O)N[C@H](C)CC#N	307982097	572337842	/nfs/dbraw/zinc/33/78/42/572337842.db2.gz	PIQLRASTBFYZRU-RQJHMYQMSA-N	0	0	170.212	0.176	10	30		ACEERN
N#CCc1csc(N)n1	60120135	572337711	/nfs/dbraw/zinc/33/77/11/572337711.db2.gz	DHRQSJINSYOHKG-UHFFFAOYSA-N	0	0	139.183	0.791	10	30		ACEERN
CC(N[C@H](C)C#N)N[C@H](C)C#N	238209011	572337793	/nfs/dbraw/zinc/33/77/93/572337793.db2.gz	YFHMJUHANCKBQI-RNFRBKRXSA-N	0	0	166.228	0.336	10	30		ACEERN
C=CCC(=O)OCOCCOC	307982066	572337837	/nfs/dbraw/zinc/33/78/37/572337837.db2.gz	PHLGBDMCOBYOQO-UHFFFAOYSA-N	0	0	174.196	0.726	10	30		ACEERN
CC[C@H](O)C(=O)N[C@@H](C)CC#N	307982092	572337951	/nfs/dbraw/zinc/33/79/51/572337951.db2.gz	PIQLRASTBFYZRU-BQBZGAKWSA-N	0	0	170.212	0.176	10	30		ACEERN
COCCNN=C[C@@H]1CCSC1	307982073	572338160	/nfs/dbraw/zinc/33/81/60/572338160.db2.gz	PHWMKVMCCQJTNK-QMMMGPOBSA-N	0	0	188.296	0.961	10	30		ACEERN
C=CC#CCCC(=O)C[C@@H](O)C(C)=O	238206623	572338325	/nfs/dbraw/zinc/33/83/25/572338325.db2.gz	KEBQKDFGIMBICT-LLVKDONJSA-N	0	0	194.230	0.865	10	30		ACEERN
C#CCCN1C(=O)CN(CC)C1=O	307171291	572338504	/nfs/dbraw/zinc/33/85/04/572338504.db2.gz	GXXBSNPKAWMDOJ-UHFFFAOYSA-N	0	0	180.207	0.294	10	30		ACEERN
CC(=O)C=C=N	60185412	572339025	/nfs/dbraw/zinc/33/90/25/572339025.db2.gz	IISQZNRCRIJELN-UHFFFAOYSA-N	0	0	83.090	0.380	10	30		ACEERN
C=C(C#CCCO)C/C=C\CO	307982276	572339050	/nfs/dbraw/zinc/33/90/50/572339050.db2.gz	PQVNBOILYRCBQX-RQOWECAXSA-N	0	0	166.220	0.867	10	30		ACEERN
CCON=C(C)C(C)=O	256091220	572339359	/nfs/dbraw/zinc/33/93/59/572339359.db2.gz	ABZLRXBAERZNRD-UHFFFAOYSA-N	0	0	129.159	0.988	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)C(C)(C)/C(N)=N/O	52298065	572340150	/nfs/dbraw/zinc/34/01/50/572340150.db2.gz	JBLDVPNPNYKPMC-PHDIDXHHSA-N	0	0	199.254	0.284	10	30		ACEERN
C#CCCS(=O)(=O)CCCOC	307982158	572340160	/nfs/dbraw/zinc/34/01/60/572340160.db2.gz	PKYJLSNOBSEZGH-UHFFFAOYSA-N	0	0	190.264	0.461	10	30		ACEERN
C=CC[C@H]1[C@@H]2OC[C@@H](O2)[C@H](C)[C@H]1O	307123125	572340167	/nfs/dbraw/zinc/34/01/67/572340167.db2.gz	WYQZWOLWKVBQLT-VAPHQMJDSA-N	0	0	184.235	0.931	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@@H](C)OC	307983130	572340263	/nfs/dbraw/zinc/34/02/63/572340263.db2.gz	PYJSPEYPSCLHGS-HTQZYQBOSA-N	0	0	170.208	0.976	10	30		ACEERN
CC=C=NC[C@H](C)O	60227480	572340489	/nfs/dbraw/zinc/34/04/89/572340489.db2.gz	BBYAWASBDJYNIP-LURJTMIESA-N	0	0	113.160	0.613	10	30		ACEERN
CCCCCON=C(C#N)C(N)=O	307983472	572340559	/nfs/dbraw/zinc/34/05/59/572340559.db2.gz	FQZBYNUXSJBBSZ-UHFFFAOYSA-N	0	0	183.211	0.558	10	30		ACEERN
CCSC(=O)/C=C/[C@H](O)[C@H](C)O	307982263	572340754	/nfs/dbraw/zinc/34/07/54/572340754.db2.gz	PPAXPNHYXUIPIH-UGLWGPHMSA-N	0	0	190.264	0.564	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](C)C[C@H](O)C1	307126642	572340768	/nfs/dbraw/zinc/34/07/68/572340768.db2.gz	UWVPBRYJCAUEDG-IUCAKERBSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCCON=C(N)CCOC	307983201	572340859	/nfs/dbraw/zinc/34/08/59/572340859.db2.gz	QAOPZCDZNDHDQI-UHFFFAOYSA-N	0	0	170.212	0.335	10	30		ACEERN
CCC(=O)N[C@@H](C)CCC=O	238212076	572340887	/nfs/dbraw/zinc/34/08/87/572340887.db2.gz	MENNRPLJXXPXAO-ZETCQYMHSA-N	0	0	157.213	0.880	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@H](C)OC	307983133	572341575	/nfs/dbraw/zinc/34/15/75/572341575.db2.gz	PYJSPEYPSCLHGS-SFYZADRCSA-N	0	0	170.208	0.976	10	30		ACEERN
COC(=O)Nc1nn(C)cc1C#N	127147992	572341091	/nfs/dbraw/zinc/34/10/91/572341091.db2.gz	MMUQUKDTHNPNGO-UHFFFAOYSA-N	0	0	180.167	0.470	10	30		ACEERN
C=CC[C@@H](O)C(=O)N(C)CCC	238212352	572341198	/nfs/dbraw/zinc/34/11/98/572341198.db2.gz	OPCQLFFMDPHJHH-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)C(C)(C)/C(N)=N/O	52298061	572341294	/nfs/dbraw/zinc/34/12/94/572341294.db2.gz	JBLDVPNPNYKPMC-RITPCOANSA-N	0	0	199.254	0.284	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@@H](C)OC	307983131	572341376	/nfs/dbraw/zinc/34/13/76/572341376.db2.gz	PYJSPEYPSCLHGS-JGVFFNPUSA-N	0	0	170.208	0.976	10	30		ACEERN
C#CCN1C(=O)[C@H]2CC[C@H]2C1=O	307100691	572342845	/nfs/dbraw/zinc/34/28/45/572342845.db2.gz	YAAIMUPUXUDJFM-KNVOCYPGSA-N	0	0	163.176	0.015	10	30		ACEERN
CCSC(=O)/C=C\[C@H](O)[C@H](C)O	307982264	572341517	/nfs/dbraw/zinc/34/15/17/572341517.db2.gz	PPAXPNHYXUIPIH-WDBURRJTSA-N	0	0	190.264	0.564	10	30		ACEERN
CCCCC#CCOC[C@H](O)CO	238215550	572341589	/nfs/dbraw/zinc/34/15/89/572341589.db2.gz	JMZORMMROXAOOO-SNVBAGLBSA-N	0	0	186.251	0.550	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@H](C)OC	307983134	572341637	/nfs/dbraw/zinc/34/16/37/572341637.db2.gz	PYJSPEYPSCLHGS-YUMQZZPRSA-N	0	0	170.208	0.976	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)C(C)(C)/C(N)=N/O	52298068	572341665	/nfs/dbraw/zinc/34/16/65/572341665.db2.gz	JBLDVPNPNYKPMC-NTSWFWBYSA-N	0	0	199.254	0.284	10	30		ACEERN
COC(=O)CC(=O)OCCC#N	307982369	572341772	/nfs/dbraw/zinc/34/17/72/572341772.db2.gz	PLFJNQBBXXRLIW-UHFFFAOYSA-N	0	0	171.152	0.006	10	30		ACEERN
C=C(C)[C@H](O)/C(C)=C/CO	222083156	572341819	/nfs/dbraw/zinc/34/18/19/572341819.db2.gz	FAIHIGUZIUCOKS-IPWDFOCMSA-N	0	0	142.198	0.862	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)C(C)(C)/C(N)=N/O	52298062	572341918	/nfs/dbraw/zinc/34/19/18/572341918.db2.gz	JBLDVPNPNYKPMC-WDSKDSINSA-N	0	0	199.254	0.284	10	30		ACEERN
N#C[C@@H]1C[C@@H]2C[C@H]1C[C@H]2O	196603170	572341987	/nfs/dbraw/zinc/34/19/87/572341987.db2.gz	HMAONUPIZJLKSZ-DKXJUACHSA-N	0	0	137.182	0.917	10	30		ACEERN
O=COc1ccccc1OC[C@@H]1CO1	238638379	572342080	/nfs/dbraw/zinc/34/20/80/572342080.db2.gz	KZDHJLTZYDDJTF-QMMMGPOBSA-N	0	0	194.186	0.999	10	30		ACEERN
O=COc1ccccc1OC[C@H]1CO1	238638405	572342098	/nfs/dbraw/zinc/34/20/98/572342098.db2.gz	KZDHJLTZYDDJTF-MRVPVSSYSA-N	0	0	194.186	0.999	10	30		ACEERN
CCCCC#CCOC[C@@H](O)CO	238215530	572342124	/nfs/dbraw/zinc/34/21/24/572342124.db2.gz	JMZORMMROXAOOO-JTQLQIEISA-N	0	0	186.251	0.550	10	30		ACEERN
C=CC[C@H](O)C(=O)N(C)CCC	238212244	572342137	/nfs/dbraw/zinc/34/21/37/572342137.db2.gz	OPCQLFFMDPHJHH-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@H]1C	300938419	572342287	/nfs/dbraw/zinc/34/22/87/572342287.db2.gz	DLAKWTCJPALVRY-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C[C@]1(O)CCOC[C@H]1OC	307145778	572342352	/nfs/dbraw/zinc/34/23/52/572342352.db2.gz	JNYWGGZURMWHTA-SFYZADRCSA-N	0	0	158.197	0.339	10	30		ACEERN
C=CC[C@@H](N)C(=O)OCCC#N	238639737	572342426	/nfs/dbraw/zinc/34/24/26/572342426.db2.gz	YOURUKKHQCCFCS-SSDOTTSWSA-N	0	0	168.196	0.347	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)OCC	307979818	572342446	/nfs/dbraw/zinc/34/24/46/572342446.db2.gz	NYXMVZPTTREMEX-HTQZYQBOSA-N	0	0	170.208	0.976	10	30		ACEERN
C=CCON=C(N)[C@H](C)OCC	307980754	572342580	/nfs/dbraw/zinc/34/25/80/572342580.db2.gz	OMWDGNNTBOFDEU-ZETCQYMHSA-N	0	0	172.228	0.886	10	30		ACEERN
CCCC=NOCC(=O)N(C)C	307980162	572342726	/nfs/dbraw/zinc/34/27/26/572342726.db2.gz	OFMRRLSYVKHKBY-UHFFFAOYSA-N	0	0	172.228	0.877	10	30		ACEERN
C=CC[C@@H](O)c1cn(C)nn1	307195409	572342806	/nfs/dbraw/zinc/34/28/06/572342806.db2.gz	LWRPKKPIZHCLPU-SSDOTTSWSA-N	0	0	153.185	0.425	10	30		ACEERN
C#C[C@@]12CCCC[C@]1(CO)O2	307145051	572342910	/nfs/dbraw/zinc/34/29/10/572342910.db2.gz	ASHMPTOBXQTWMI-RKDXNWHRSA-N	0	0	152.193	0.694	10	30		ACEERN
N#CC[C@@H](C=O)C[C@@H](C=O)CC#N	238638961	572344042	/nfs/dbraw/zinc/34/40/42/572344042.db2.gz	FFYRRAHBWJOQCL-DTORHVGOSA-N	0	0	178.191	0.834	10	30		ACEERN
C#CCOC(=O)[C@H](C)CCOC	307979850	572344044	/nfs/dbraw/zinc/34/40/44/572344044.db2.gz	NZZQGMHQWZTJDF-MRVPVSSYSA-N	0	0	170.208	0.835	10	30		ACEERN
C=CCCC(C#N)(C#N)CC(N)=O	238637833	572342926	/nfs/dbraw/zinc/34/29/26/572342926.db2.gz	VPBVSJJOEYWZGL-UHFFFAOYSA-N	0	0	177.207	0.862	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)OCC	307979823	572342934	/nfs/dbraw/zinc/34/29/34/572342934.db2.gz	NYXMVZPTTREMEX-YUMQZZPRSA-N	0	0	170.208	0.976	10	30		ACEERN
C=CCN(CC=C)C(=O)CCO	238637818	572342946	/nfs/dbraw/zinc/34/29/46/572342946.db2.gz	DMPFPSDSZBVZRR-UHFFFAOYSA-N	0	0	169.224	0.569	10	30		ACEERN
N#CC[C@H](C=O)C[C@@H](C=O)CC#N	238638986	572342998	/nfs/dbraw/zinc/34/29/98/572342998.db2.gz	FFYRRAHBWJOQCL-IUCAKERBSA-N	0	0	178.191	0.834	10	30		ACEERN
COCCCC=Nn1cncn1	307979861	572343008	/nfs/dbraw/zinc/34/30/08/572343008.db2.gz	OAAVDJCONXDNGB-UHFFFAOYSA-N	0	0	168.200	0.539	10	30		ACEERN
C=CCNC(=[NH2+])SCCC(=O)[O-]	238639626	572343026	/nfs/dbraw/zinc/34/30/26/572343026.db2.gz	ZQOIQQATWTUBGB-UHFFFAOYSA-N	0	0	188.252	0.905	10	30		ACEERN
C#CCONCc1c[nH]nc1C	307980209	572343092	/nfs/dbraw/zinc/34/30/92/572343092.db2.gz	OILMCGYPRJLTNA-UHFFFAOYSA-N	0	0	165.196	0.373	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)OCC	307979820	572343120	/nfs/dbraw/zinc/34/31/20/572343120.db2.gz	NYXMVZPTTREMEX-JGVFFNPUSA-N	0	0	170.208	0.976	10	30		ACEERN
O=C1C=CC2=C[C@H]12	196604777	572343164	/nfs/dbraw/zinc/34/31/64/572343164.db2.gz	PIRNYZWECGQPSW-YFKPBYRVSA-N	0	0	92.097	0.682	10	30		ACEERN
C=C[C@H]1O[C@H]2[C@@H](C=CO[C@@H]2CO)O1	307115242	572343203	/nfs/dbraw/zinc/34/32/03/572343203.db2.gz	NVAILUFZACMMDD-BGZDPUMWSA-N	0	0	184.191	0.187	10	30		ACEERN
C[C@@]1(C#N)CC(=O)C=CO1	196610924	572343237	/nfs/dbraw/zinc/34/32/37/572343237.db2.gz	CGASAPWENLAWNE-ZETCQYMHSA-N	0	0	137.138	0.772	10	30		ACEERN
C[C@]1(C#N)CC(=O)C=CO1	196610919	572343256	/nfs/dbraw/zinc/34/32/56/572343256.db2.gz	CGASAPWENLAWNE-SSDOTTSWSA-N	0	0	137.138	0.772	10	30		ACEERN
CCOCc1ncc(C#N)c(N)n1	84065476	572343262	/nfs/dbraw/zinc/34/32/62/572343262.db2.gz	UITNBTRWXKOWSW-UHFFFAOYSA-N	0	0	178.195	0.467	10	30		ACEERN
O=C1C=CC2=C[C@@H]12	196604784	572343438	/nfs/dbraw/zinc/34/34/38/572343438.db2.gz	PIRNYZWECGQPSW-RXMQYKEDSA-N	0	0	92.097	0.682	10	30		ACEERN
C=CCON=C(N)[C@@H](C)OCC	307980753	572344057	/nfs/dbraw/zinc/34/40/57/572344057.db2.gz	OMWDGNNTBOFDEU-SSDOTTSWSA-N	0	0	172.228	0.886	10	30		ACEERN
CC(=NOC[C@H]1CO1)[C@H](C)CO	307979972	572343534	/nfs/dbraw/zinc/34/35/34/572343534.db2.gz	MWOYKXQUENQEGL-HTRCEHHLSA-N	0	0	173.212	0.406	10	30		ACEERN
C#CCn1c(CCCC)c(N)[nH]c1=O	87011211	572345384	/nfs/dbraw/zinc/34/53/84/572345384.db2.gz	OLNQQKPFJXGVDH-MRVPVSSYSA-N	0	0	193.250	0.971	10	30		ACEERN
CC(=NOC[C@@H]1CO1)[C@H](C)CO	307979974	572343755	/nfs/dbraw/zinc/34/37/55/572343755.db2.gz	MWOYKXQUENQEGL-SVRRBLITSA-N	0	0	173.212	0.406	10	30		ACEERN
CC(=NOC[C@@H]1CO1)[C@@H](C)CO	307979975	572343771	/nfs/dbraw/zinc/34/37/71/572343771.db2.gz	MWOYKXQUENQEGL-XPUUQOCRSA-N	0	0	173.212	0.406	10	30		ACEERN
N#CC(C#N)(CC(N)=O)CC1CC1	238637679	572343799	/nfs/dbraw/zinc/34/37/99/572343799.db2.gz	MKSXLSLGWFSSTP-UHFFFAOYSA-N	0	0	177.207	0.695	10	30		ACEERN
C=C[C@H](OCOC)[C@H](O)CC#N	307980643	572344067	/nfs/dbraw/zinc/34/40/67/572344067.db2.gz	OCZNKLXVRVEVHX-SFYZADRCSA-N	0	0	171.196	0.436	10	30		ACEERN
N[C@H](C(=O)NCC=O)c1ccccc1	238638432	572344075	/nfs/dbraw/zinc/34/40/75/572344075.db2.gz	FKTKABULYUOCFE-VIFPVBQESA-N	0	0	192.218	0.002	10	30		ACEERN
C=C(CO)CC(=O)OCC	196614373	572344078	/nfs/dbraw/zinc/34/40/78/572344078.db2.gz	BODPYMDWQNGYPE-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
C#CCCN1C=CCC1=O	307180824	572344269	/nfs/dbraw/zinc/34/42/69/572344269.db2.gz	PPMCANQMPPRELQ-UHFFFAOYSA-N	0	0	135.166	0.756	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)OCC	307979821	572344350	/nfs/dbraw/zinc/34/43/50/572344350.db2.gz	NYXMVZPTTREMEX-SFYZADRCSA-N	0	0	170.208	0.976	10	30		ACEERN
C=C(COC)[C@@H](O)C(F)F	307153934	572344362	/nfs/dbraw/zinc/34/43/62/572344362.db2.gz	AXTANRIFWYXBQH-RXMQYKEDSA-N	0	0	152.140	0.815	10	30		ACEERN
C=C(C)[C@@H](O)[C@H]1C=C[C@H]1CO	307153746	572344535	/nfs/dbraw/zinc/34/45/35/572344535.db2.gz	CAXZLFRWMINQIQ-XHNCKOQMSA-N	0	0	154.209	0.718	10	30		ACEERN
O=C1C=CC(=O)c2nc(CO)ccc21	208546970	572344595	/nfs/dbraw/zinc/34/45/95/572344595.db2.gz	ZQGZXMDCHBNXQI-UHFFFAOYSA-N	0	0	189.170	0.509	10	30		ACEERN
C#CC(=O)Nc1cncnc1OC	307192660	572344684	/nfs/dbraw/zinc/34/46/84/572344684.db2.gz	MERSKGZHWQKBPJ-UHFFFAOYSA-N	0	0	177.163	0.057	10	30		ACEERN
C#C[C@H]1[C@H](O)C[C@@H]2O[C@@H](OC)C[C@@H]21	307116706	572344822	/nfs/dbraw/zinc/34/48/22/572344822.db2.gz	OUXXIORECNAZNI-GRDBIXFFSA-N	0	0	182.219	0.378	10	30		ACEERN
O=C1C=CC(=O)C(n2cccn2)=C1	196613302	572345117	/nfs/dbraw/zinc/34/51/17/572345117.db2.gz	GZZJNPLZLASAIN-UHFFFAOYSA-N	0	0	174.159	0.432	10	30		ACEERN
CC(=O)CC1=C(C)C(=O)C=CC1=O	196614438	572345480	/nfs/dbraw/zinc/34/54/80/572345480.db2.gz	WHTNBECBEIWEKM-UHFFFAOYSA-N	0	0	178.187	0.990	10	30		ACEERN
C=C1C[C@]2(C)[C@@H](O)C[C@H]1[C@H]2O	307130029	572345521	/nfs/dbraw/zinc/34/55/21/572345521.db2.gz	KKMZDIMYBQNKPT-BZNPZCIMSA-N	0	0	154.209	0.694	10	30		ACEERN
CO[C@H](C)C(=O)OC[C@@H](C)C#N	307984288	572345564	/nfs/dbraw/zinc/34/55/64/572345564.db2.gz	QLIGSRXCNBBTGJ-NKWVEPMBSA-N	0	0	171.196	0.724	10	30		ACEERN
CC(C)(C)n1cc(C=NN)cn1	388430386	572345609	/nfs/dbraw/zinc/34/56/09/572345609.db2.gz	MZPZQJVTMROIDV-UHFFFAOYSA-N	0	0	166.228	0.931	10	30		ACEERN
C=C[C@@H]1[C@@H](O)C[C@@H]2C(=O)C[C@@H]21	307171919	572345687	/nfs/dbraw/zinc/34/56/87/572345687.db2.gz	OPYOBMRRPIDSJV-YWIQKCBGSA-N	0	0	152.193	0.758	10	30		ACEERN
COCCC(N)=NOCC(C)C	307984803	572345719	/nfs/dbraw/zinc/34/57/19/572345719.db2.gz	QRCVTYINXYRLDL-UHFFFAOYSA-N	0	0	174.244	0.968	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](C)[C@@H](O)C1	307131380	572345767	/nfs/dbraw/zinc/34/57/67/572345767.db2.gz	GEBUNPRDIXXDTF-SFYZADRCSA-N	0	0	183.207	0.069	10	30		ACEERN
CCOC(=O)C[C@H](O)[C@H]1O[C@@H]1C	307984527	572345793	/nfs/dbraw/zinc/34/57/93/572345793.db2.gz	RLGMQUPPEAMDMW-CHKWXVPMSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CCCn1nccc1C#C	307184736	572345803	/nfs/dbraw/zinc/34/58/03/572345803.db2.gz	QWRRNTKEURXVFS-UHFFFAOYSA-N	0	0	144.177	0.888	10	30		ACEERN
C=CCn1c(CN=[N+]=[N-])c(N)[nH]c1=O	87010772	572345861	/nfs/dbraw/zinc/34/58/61/572345861.db2.gz	RDLMKDYXGMAVTK-YFKPBYRVSA-N	0	0	194.198	0.644	10	30		ACEERN
CC(=O)/C=C/[C@H](O)[C@@H](O)C(C)C	238216743	572345864	/nfs/dbraw/zinc/34/58/64/572345864.db2.gz	DFILCOCJJSQRKP-HXQNXIEXSA-N	0	0	172.224	0.509	10	30		ACEERN
C#CCn1c(CCCC)c(N)[nH]c1=O	87011214	572345869	/nfs/dbraw/zinc/34/58/69/572345869.db2.gz	OLNQQKPFJXGVDH-QMMMGPOBSA-N	0	0	193.250	0.971	10	30		ACEERN
C#CC(=O)N1CCC[C@H]2OCC[C@H]21	307161524	572345916	/nfs/dbraw/zinc/34/59/16/572345916.db2.gz	GEUFFASFKGBYFT-RKDXNWHRSA-N	0	0	179.219	0.400	10	30		ACEERN
C#C[C@H](C)N[S@@](=O)CC	307105664	572345970	/nfs/dbraw/zinc/34/59/70/572345970.db2.gz	DDHFJZZKCYYJGP-RCOVLWMOSA-N	0	0	145.227	0.281	10	30		ACEERN
C#CCN(CC)C(=O)CCC=O	307984432	572346017	/nfs/dbraw/zinc/34/60/17/572346017.db2.gz	QODGWJOLYOIJJA-UHFFFAOYSA-N	0	0	167.208	0.447	10	30		ACEERN
CO[C@@H](C)C(=O)OC[C@H](C)C#N	307984292	572346072	/nfs/dbraw/zinc/34/60/72/572346072.db2.gz	QLIGSRXCNBBTGJ-RQJHMYQMSA-N	0	0	171.196	0.724	10	30		ACEERN
CC[C@@H](CC#N)OC(=O)COC	307989778	572346158	/nfs/dbraw/zinc/34/61/58/572346158.db2.gz	SNQKONYZESCXMV-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
CCO[C@H]1C[C@@H]1NC(=O)CC#N	307984235	572346218	/nfs/dbraw/zinc/34/62/18/572346218.db2.gz	QKQMBDSEBJSWBO-BQBZGAKWSA-N	0	0	168.196	0.194	10	30		ACEERN
CCOC(=O)C[C@H](O)[C@@H]1O[C@@H]1C	307984528	572346221	/nfs/dbraw/zinc/34/62/21/572346221.db2.gz	RLGMQUPPEAMDMW-GKROBHDKSA-N	0	0	174.196	0.088	10	30		ACEERN
CN(CCC#N)C(=O)C1COC1	307984487	572346704	/nfs/dbraw/zinc/34/67/04/572346704.db2.gz	QPJKPMOHADLCHV-UHFFFAOYSA-N	0	0	168.196	0.005	10	30		ACEERN
CO[C@H](C)C(=O)OC[C@H](C)C#N	307984289	572346343	/nfs/dbraw/zinc/34/63/43/572346343.db2.gz	QLIGSRXCNBBTGJ-RNFRBKRXSA-N	0	0	171.196	0.724	10	30		ACEERN
CO[C@@H](C)C(=O)OC[C@@H](C)C#N	307984283	572346369	/nfs/dbraw/zinc/34/63/69/572346369.db2.gz	QLIGSRXCNBBTGJ-BQBZGAKWSA-N	0	0	171.196	0.724	10	30		ACEERN
CCO[C@@H]1C[C@@H]1NC(=O)CC#N	307984238	572346547	/nfs/dbraw/zinc/34/65/47/572346547.db2.gz	QKQMBDSEBJSWBO-NKWVEPMBSA-N	0	0	168.196	0.194	10	30		ACEERN
CCCCNC=C(C(C)=O)C(N)=O	238218218	572346615	/nfs/dbraw/zinc/34/66/15/572346615.db2.gz	UOFYZLVWQNKWNA-VURMDHGXSA-N	0	0	184.239	0.334	10	30		ACEERN
C=C[C@@]1(O)C[C@H]2C=C[C@@H]1[C@H]2CO	307192676	572346720	/nfs/dbraw/zinc/34/67/20/572346720.db2.gz	MFPIYGPYILGYHG-UTINFBMNSA-N	0	0	166.220	0.718	10	30		ACEERN
CCOC(=O)C[C@H](O)[C@@H]1O[C@H]1C	307984530	572346725	/nfs/dbraw/zinc/34/67/25/572346725.db2.gz	RLGMQUPPEAMDMW-VMHSAVOQSA-N	0	0	174.196	0.088	10	30		ACEERN
C=CCN1C(=O)N=C(N)[C@@]1(C)COC	87010981	572347054	/nfs/dbraw/zinc/34/70/54/572347054.db2.gz	BREUWENAYQMVCD-SECBINFHSA-N	0	0	197.238	0.370	10	30		ACEERN
C#CCCNC(=O)N(C)CC=C	307984308	572347301	/nfs/dbraw/zinc/34/73/01/572347301.db2.gz	QLMXIMMIPZKMDF-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
CCCC#CC#C[C@@H](O)CC(=O)OC	238217382	572347653	/nfs/dbraw/zinc/34/76/53/572347653.db2.gz	JVGAMVQMEYQCOZ-SNVBAGLBSA-N	0	0	194.230	0.717	10	30		ACEERN
C#CCONCc1ccn(C)n1	307984894	572347346	/nfs/dbraw/zinc/34/73/46/572347346.db2.gz	QUDJXDLPUKHPSC-UHFFFAOYSA-N	0	0	165.196	0.075	10	30		ACEERN
C=CCN(CC=C)C(=O)NOC	307990384	572347383	/nfs/dbraw/zinc/34/73/83/572347383.db2.gz	STSFPFGGGRKEAG-UHFFFAOYSA-N	0	0	170.212	0.931	10	30		ACEERN
C=CC[C@](O)(CO)[C@@H](O)C(C)C	238217660	572347425	/nfs/dbraw/zinc/34/74/25/572347425.db2.gz	XHOZPLRZBQJYGT-IUCAKERBSA-N	0	0	174.240	0.303	10	30		ACEERN
C=CCn1c(CN=[N+]=[N-])c(N)[nH]c1=O	87010771	572347426	/nfs/dbraw/zinc/34/74/26/572347426.db2.gz	RDLMKDYXGMAVTK-RXMQYKEDSA-N	0	0	194.198	0.644	10	30		ACEERN
CC#CC(=O)N(C)[C@@H](C)C(C)(C)O	307152798	572347471	/nfs/dbraw/zinc/34/74/71/572347471.db2.gz	ZBUCTBBGJWMGMP-QMMMGPOBSA-N	0	0	183.251	0.628	10	30		ACEERN
C=C(C)[C@@]1(O)CC[C@H]1O	307122625	572347487	/nfs/dbraw/zinc/34/74/87/572347487.db2.gz	WHIGZWFKYLFSJE-RQJHMYQMSA-N	0	0	128.171	0.448	10	30		ACEERN
C=CCN1C(=O)N=C(N)[C@]1(C)COC	87010979	572347520	/nfs/dbraw/zinc/34/75/20/572347520.db2.gz	BREUWENAYQMVCD-VIFPVBQESA-N	0	0	197.238	0.370	10	30		ACEERN
CCO[C@@H]1C[C@H]1NC(=O)CC#N	307984242	572347530	/nfs/dbraw/zinc/34/75/30/572347530.db2.gz	QKQMBDSEBJSWBO-RNFRBKRXSA-N	0	0	168.196	0.194	10	30		ACEERN
CC1=CC(=O)C[C@]1(C)C(=O)OCCO	238218018	572347538	/nfs/dbraw/zinc/34/75/38/572347538.db2.gz	IKIKLYXZVGQTRX-JTQLQIEISA-N	0	0	198.218	0.447	10	30		ACEERN
C#CC(=O)N[C@@H](C)Cn1ccnc1	307175710	572347682	/nfs/dbraw/zinc/34/76/82/572347682.db2.gz	GJSANMYGWURXQA-QMMMGPOBSA-N	0	0	177.207	0.021	10	30		ACEERN
CCO[C@H]1C[C@H]1NC(=O)CC#N	307984245	572347908	/nfs/dbraw/zinc/34/79/08/572347908.db2.gz	QKQMBDSEBJSWBO-RQJHMYQMSA-N	0	0	168.196	0.194	10	30		ACEERN
C=C(C)[C@@H](NN)c1ccc(C)nn1	307179433	572347914	/nfs/dbraw/zinc/34/79/14/572347914.db2.gz	MBCBTEHZFCZRCF-SECBINFHSA-N	0	0	178.239	0.866	10	30		ACEERN
C#CC(=O)N[C@](C)(CO)CCC	307990398	572348628	/nfs/dbraw/zinc/34/86/28/572348628.db2.gz	SUCQWXDDKBXPJO-VIFPVBQESA-N	0	0	169.224	0.287	10	30		ACEERN
C#CCCCNC=CC(=O)OC	307984366	572348001	/nfs/dbraw/zinc/34/80/01/572348001.db2.gz	RIYHCBZCUPQFQA-VURMDHGXSA-N	0	0	167.208	0.676	10	30		ACEERN
C#C[C@](C)(OC(C)=O)[C@@H](O)C(C)C	238217581	572348067	/nfs/dbraw/zinc/34/80/67/572348067.db2.gz	IKNGNJJMPNEJGA-UWVGGRQHSA-N	0	0	184.235	0.958	10	30		ACEERN
C=C1[C@H](O)O[C@@H]2CCC(C)=C[C@]12O	307118499	572348107	/nfs/dbraw/zinc/34/81/07/572348107.db2.gz	QTLIWIQACOUUKY-BBBLOLIVSA-N	0	0	182.219	0.731	10	30		ACEERN
CC[C@H](CC#N)OC(=O)COC	307989777	572348255	/nfs/dbraw/zinc/34/82/55/572348255.db2.gz	SNQKONYZESCXMV-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
Cn1cncc1C#CCl	307113655	572348166	/nfs/dbraw/zinc/34/81/66/572348166.db2.gz	RKZKFZBLEICJCF-UHFFFAOYSA-N	0	0	140.573	0.968	10	30		ACEERN
CC1=CC(=O)C[C@@]1(C)C(=O)OCCO	238217595	572348170	/nfs/dbraw/zinc/34/81/70/572348170.db2.gz	IKIKLYXZVGQTRX-SNVBAGLBSA-N	0	0	198.218	0.447	10	30		ACEERN
N#CCN(CC#N)CCOCCS	87056099	572348173	/nfs/dbraw/zinc/34/81/73/572348173.db2.gz	CUZGOGXWFSXOEO-UHFFFAOYSA-N	0	0	199.279	0.282	10	30		ACEERN
SCCOCCN1CCOCC1	87054397	572348332	/nfs/dbraw/zinc/34/83/32/572348332.db2.gz	XDWWBANZBKXOSM-UHFFFAOYSA-N	0	0	191.296	0.265	10	30		ACEERN
C#CC(=O)[C@]1(OCC)CCOC1	307200026	572348404	/nfs/dbraw/zinc/34/84/04/572348404.db2.gz	YQSOUAPOLHHXQV-VIFPVBQESA-N	0	0	168.192	0.384	10	30		ACEERN
CCCCN=C(NC#N)NC#N	238218119	572348522	/nfs/dbraw/zinc/34/85/22/572348522.db2.gz	XJNQWEKZOHKIJO-UHFFFAOYSA-N	0	0	165.200	0.284	10	30		ACEERN
C=C[C@@H](SCC[NH3+])C(=O)[O-]	300953392	572348546	/nfs/dbraw/zinc/34/85/46/572348546.db2.gz	FPCZHHDJIVSKNU-RXMQYKEDSA-N	0	0	161.226	0.318	10	30		ACEERN
C[C@@H](C#N)C(=O)NCCc1c[nH]cn1	83611008	572348552	/nfs/dbraw/zinc/34/85/52/572348552.db2.gz	OZYAZILYBHRJIN-ZETCQYMHSA-N	0	0	192.222	0.228	10	30		ACEERN
CCOC(=O)C[C@H](O)[C@H]1O[C@H]1C	307984529	572348651	/nfs/dbraw/zinc/34/86/51/572348651.db2.gz	RLGMQUPPEAMDMW-HAFWLYHUSA-N	0	0	174.196	0.088	10	30		ACEERN
C=C1C(=O)O[C@]2(C)C=C[C@@H](O)C[C@@H]12	307175550	572348691	/nfs/dbraw/zinc/34/86/91/572348691.db2.gz	GARPCYQXWZMCOM-KHQFGBGNSA-N	0	0	180.203	0.795	10	30		ACEERN
C=CCOC(=O)NCCc1c[nH]cn1	83611023	572348751	/nfs/dbraw/zinc/34/87/51/572348751.db2.gz	QINKWKINJHYAHS-UHFFFAOYSA-N	0	0	195.222	0.864	10	30		ACEERN
C[C@H](CS)CN(CC#N)CC#N	87056095	572348792	/nfs/dbraw/zinc/34/87/92/572348792.db2.gz	BFFYTHSUNOTLDY-QMMMGPOBSA-N	0	0	183.280	0.901	10	30		ACEERN
N#CCN(CC#N)C/C=C/CS	87056111	572348855	/nfs/dbraw/zinc/34/88/55/572348855.db2.gz	UVDIWFMQXRLJTK-OWOJBTEDSA-N	0	0	181.264	0.822	10	30		ACEERN
C=C=CC(=O)C=C(C)NCC(N)=O	307985953	572349254	/nfs/dbraw/zinc/34/92/54/572349254.db2.gz	JHOIKBWKLVRTAK-XCSPDYBASA-N	0	0	180.207	0.398	10	30		ACEERN
CCCC#CC#C[C@H](O)CC(=O)OC	238217395	572349338	/nfs/dbraw/zinc/34/93/38/572349338.db2.gz	JVGAMVQMEYQCOZ-JTQLQIEISA-N	0	0	194.230	0.717	10	30		ACEERN
CCCN(CCCO)[C@H](C)C#N	307986756	572349414	/nfs/dbraw/zinc/34/94/14/572349414.db2.gz	RGRRBCFTIWQVQA-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
C#CCCOC(=O)[C@H](CC)CO	307986006	572349781	/nfs/dbraw/zinc/34/97/81/572349781.db2.gz	RAXSJIOPQLWQNT-MRVPVSSYSA-N	0	0	170.208	0.571	10	30		ACEERN
CN(CCC#N)CCOCCS	87054223	572349784	/nfs/dbraw/zinc/34/97/84/572349784.db2.gz	ADPMUPBRTBCUHE-UHFFFAOYSA-N	0	0	188.296	0.778	10	30		ACEERN
C#CCCOC(=O)[C@@H](CC)CO	307986010	572349824	/nfs/dbraw/zinc/34/98/24/572349824.db2.gz	RAXSJIOPQLWQNT-QMMMGPOBSA-N	0	0	170.208	0.571	10	30		ACEERN
CC#CC[C@@H]1O[C@H]1CO	307179412	572349855	/nfs/dbraw/zinc/34/98/55/572349855.db2.gz	LYPDWXZUTJEERT-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
C=C1OC(=O)O[C@@H]1[C@H](O)/C=C\C	307985686	572349920	/nfs/dbraw/zinc/34/99/20/572349920.db2.gz	SKWKHEBEZOTRKM-FKCQFORESA-N	0	0	170.164	0.973	10	30		ACEERN
CC[C@@H](C#N)OC(=O)C1COC1	307987389	572350158	/nfs/dbraw/zinc/35/01/58/572350158.db2.gz	RQXXSKQBKAMBCT-ZETCQYMHSA-N	0	0	169.180	0.478	10	30		ACEERN
C#C[C@@](C)(CC)N1C[C@@H](O)CC1=O	307135855	572350107	/nfs/dbraw/zinc/35/01/07/572350107.db2.gz	RZPFJGPIGKUYJS-WPRPVWTQSA-N	0	0	181.235	0.382	10	30		ACEERN
C=C1CN(C(=O)c2cc[nH]c(=O)c2)C1	688693116	572350145	/nfs/dbraw/zinc/35/01/45/572350145.db2.gz	AGLSJXUIMKQHOD-UHFFFAOYSA-N	0	0	190.202	0.799	10	30		ACEERN
CCCCN1CC(=O)C(=O)C[C@H]1CO	238219441	572350178	/nfs/dbraw/zinc/35/01/78/572350178.db2.gz	GZMGFSTUKZBERZ-QMMMGPOBSA-N	0	0	199.250	0.822	10	30		ACEERN
C=C(C)[C@@H]1CC=C(CO)[C@@H](O)[C@@H]1O	307185172	572350209	/nfs/dbraw/zinc/35/02/09/572350209.db2.gz	RPBTWHPIAGIQRS-IVZWLZJFSA-N	0	0	184.235	0.223	10	30		ACEERN
C=C(COC)[C@H](O)C(F)F	307153936	572350316	/nfs/dbraw/zinc/35/03/16/572350316.db2.gz	AXTANRIFWYXBQH-YFKPBYRVSA-N	0	0	152.140	0.815	10	30		ACEERN
CCCCN1CC(=O)C(=O)C[C@@H]1CO	238219421	572350412	/nfs/dbraw/zinc/35/04/12/572350412.db2.gz	GZMGFSTUKZBERZ-MRVPVSSYSA-N	0	0	199.250	0.822	10	30		ACEERN
C#C[C@@H](O)C1(OC)CCCC1	307186908	572350452	/nfs/dbraw/zinc/35/04/52/572350452.db2.gz	NTJVBRLSDKLCPH-MRVPVSSYSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@H](CC)NC(=O)[C@@H](C)O	307986818	572350549	/nfs/dbraw/zinc/35/05/49/572350549.db2.gz	RKNQLLYDZFVTOL-SFYZADRCSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C(C[N@H+]1CCOC[C@H](C)C1)C(=O)[O-]	307175636	572350698	/nfs/dbraw/zinc/35/06/98/572350698.db2.gz	WRTSZYMTPUVQIA-MRVPVSSYSA-N	0	0	199.250	0.596	10	30		ACEERN
C=CCn1c(N(C)C)noc1=O	307108964	572350753	/nfs/dbraw/zinc/35/07/53/572350753.db2.gz	GPGZMZQCVIXJEY-UHFFFAOYSA-N	0	0	169.184	0.088	10	30		ACEERN
Cc1noc(C)c1/C=N\NC(N)=S	214222301	572350869	/nfs/dbraw/zinc/35/08/69/572350869.db2.gz	XUNYPPNPPASGOU-OQFOIZHKSA-N	0	0	198.251	0.459	10	30		ACEERN
C#CCn1cnc(CC)cc1=O	307103714	572350897	/nfs/dbraw/zinc/35/08/97/572350897.db2.gz	WSZMYSRAMCGLNQ-UHFFFAOYSA-N	0	0	162.192	0.439	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)[C@@H](C)O	307986817	572350901	/nfs/dbraw/zinc/35/09/01/572350901.db2.gz	RKNQLLYDZFVTOL-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
C[C@H](C#N)C(=O)NCCc1c[nH]cn1	83611010	572351031	/nfs/dbraw/zinc/35/10/31/572351031.db2.gz	OZYAZILYBHRJIN-SSDOTTSWSA-N	0	0	192.222	0.228	10	30		ACEERN
C#C[C@H](C)OC(=O)C(C)(C)OC	307988526	572351042	/nfs/dbraw/zinc/35/10/42/572351042.db2.gz	SCYNUDJBTGLVEK-ZETCQYMHSA-N	0	0	170.208	0.976	10	30		ACEERN
C#CCN1CC[C@@H](C)CC1=O	307181435	572351074	/nfs/dbraw/zinc/35/10/74/572351074.db2.gz	RFHGAVYJXPVEJF-MRVPVSSYSA-N	0	0	151.209	0.878	10	30		ACEERN
N#CCN(CC#N)CCCS	87056067	572351088	/nfs/dbraw/zinc/35/10/88/572351088.db2.gz	SAAJNMDIKJXBKI-UHFFFAOYSA-N	0	0	169.253	0.655	10	30		ACEERN
C#C[C@]1(C)O[C@H]1[C@H](C)O	307125911	572351123	/nfs/dbraw/zinc/35/11/23/572351123.db2.gz	IEMXYTGGVOVAOZ-ACZMJKKPSA-N	0	0	126.155	0.158	10	30		ACEERN
C[C@@H](CS)CN(CC#N)CC#N	87056098	572351132	/nfs/dbraw/zinc/35/11/32/572351132.db2.gz	BFFYTHSUNOTLDY-MRVPVSSYSA-N	0	0	183.280	0.901	10	30		ACEERN
C#CCN(CC#C)C(=O)NCC	307985569	572351232	/nfs/dbraw/zinc/35/12/32/572351232.db2.gz	QXRVGYWGTGDHLZ-UHFFFAOYSA-N	0	0	164.208	0.284	10	30		ACEERN
C#CC(=O)Nc1cnn(C)c1C	307103769	572351428	/nfs/dbraw/zinc/35/14/28/572351428.db2.gz	BVBKRLDOCBEEAH-UHFFFAOYSA-N	0	0	163.180	0.300	10	30		ACEERN
CC[C@](C)(O)C#Cc1nnc(C)n1C	307186377	572351496	/nfs/dbraw/zinc/35/14/96/572351496.db2.gz	UOVSPRFVWFCMQI-JTQLQIEISA-N	0	0	193.250	0.636	10	30		ACEERN
C#CCCNC(=O)N[C@H]1C[C@H]1C	307188503	572351557	/nfs/dbraw/zinc/35/15/57/572351557.db2.gz	BMEYBYNWXXGRDR-SFYZADRCSA-N	0	0	166.224	0.717	10	30		ACEERN
C=CCN1C(=O)[C@H](C)N(C)C1=S	307193568	572351712	/nfs/dbraw/zinc/35/17/12/572351712.db2.gz	OARJCLJTSJRYRN-LURJTMIESA-N	0	0	184.264	0.620	10	30		ACEERN
CO[C@@H](C)C(=O)OC(C)(C)C#N	307987373	572351731	/nfs/dbraw/zinc/35/17/31/572351731.db2.gz	RQLJHXNLZILWGI-LURJTMIESA-N	0	0	171.196	0.867	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCO[C@H]1C	307108632	572351826	/nfs/dbraw/zinc/35/18/26/572351826.db2.gz	GMUNQDPZKQFWHL-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
N#CC1(/C(N)=N/O)CC1	76571153	572351910	/nfs/dbraw/zinc/35/19/10/572351910.db2.gz	JCMFGZFPOTYPKF-UHFFFAOYSA-N	0	0	125.131	0.037	10	30		ACEERN
OCC/N=C\c1ccc(CO)o1	307986727	572351922	/nfs/dbraw/zinc/35/19/22/572351922.db2.gz	TWOLFPDYVGNBTP-UITAMQMPSA-N	0	0	169.180	0.183	10	30		ACEERN
C=C1C2=CCCN3C(=O)O[C@H]([C@H]1O)[C@@H]23	307153331	572351949	/nfs/dbraw/zinc/35/19/49/572351949.db2.gz	UANQKXDPEXYQCD-VGMNWLOBSA-N	0	0	193.202	0.437	10	30		ACEERN
CC(C)(C#N)/C(N)=N/O	76571499	572352001	/nfs/dbraw/zinc/35/20/01/572352001.db2.gz	GIYQAORKDVWFAE-UHFFFAOYSA-N	0	0	127.147	0.283	10	30		ACEERN
C=CCNC(=O)Nc1n[nH]c(C)c1N	307186690	572351982	/nfs/dbraw/zinc/35/19/82/572351982.db2.gz	UYJBEFNMWDMCAR-UHFFFAOYSA-N	0	0	195.226	0.608	10	30		ACEERN
C#C[C@]1(C)O[C@@H]1[C@H](C)O	307125913	572352012	/nfs/dbraw/zinc/35/20/12/572352012.db2.gz	IEMXYTGGVOVAOZ-XVMARJQXSA-N	0	0	126.155	0.158	10	30		ACEERN
N#CCc1nc(N)c(C#N)c(CC#N)n1	238645286	572352370	/nfs/dbraw/zinc/35/23/70/572352370.db2.gz	UMDSCMBWZBGZGE-UHFFFAOYSA-N	0	0	198.189	0.063	10	30		ACEERN
C#CCC(=O)[C@]1(OC)CCOC1	307158760	572352515	/nfs/dbraw/zinc/35/25/15/572352515.db2.gz	ZZODGVNLJQWUNQ-VIFPVBQESA-N	0	0	168.192	0.384	10	30		ACEERN
C=CC[C@@]1(C)OC[C@H](CO)O1	140912905	572352570	/nfs/dbraw/zinc/35/25/70/572352570.db2.gz	YIUBLQNUCFEFCU-YUMQZZPRSA-N	0	0	158.197	0.686	10	30		ACEERN
C=C[C@H](O)[C@@H](C=C)OCCO	238645478	572352577	/nfs/dbraw/zinc/35/25/77/572352577.db2.gz	QLGDKTLLDDSNFP-JGVFFNPUSA-N	0	0	158.197	0.097	10	30		ACEERN
C=CC[C@]1(C)OC[C@@H](CO)O1	140912363	572352842	/nfs/dbraw/zinc/35/28/42/572352842.db2.gz	YIUBLQNUCFEFCU-HTQZYQBOSA-N	0	0	158.197	0.686	10	30		ACEERN
NC(=O)CCNN=C1CCCCC1	238646754	572352888	/nfs/dbraw/zinc/35/28/88/572352888.db2.gz	ZBKLDCDJBBQSQP-UHFFFAOYSA-N	0	0	183.255	0.772	10	30		ACEERN
C#CCN1CC(C(F)F)C1	307183304	572352971	/nfs/dbraw/zinc/35/29/71/572352971.db2.gz	PHKJQPMMXWFFGV-UHFFFAOYSA-N	0	0	145.152	0.817	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](O)[C@@H]1C	307154179	572352988	/nfs/dbraw/zinc/35/29/88/572352988.db2.gz	KKBQMRDLQJEVIV-YIZRAAEISA-N	0	0	199.250	0.471	10	30		ACEERN
Nc1ncnc2c1cnn2CCS	140967066	572352990	/nfs/dbraw/zinc/35/29/90/572352990.db2.gz	XZPZCQFARXYMOA-UHFFFAOYSA-N	0	0	195.251	0.338	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](O)C[C@@H]1C	307115886	572353088	/nfs/dbraw/zinc/35/30/88/572353088.db2.gz	OFCYQPGIBMIZMW-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
C=C[C@@H]1OCCC[C@H]1OCCO	238644517	572353178	/nfs/dbraw/zinc/35/31/78/572353178.db2.gz	CVWQAPPKXZLGHO-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
C#CCONC[C@@H]1CCC=CO1	307988904	572353194	/nfs/dbraw/zinc/35/31/94/572353194.db2.gz	SFPULEYSYOEFSQ-VIFPVBQESA-N	0	0	167.208	0.834	10	30		ACEERN
COC1(C(=O)CC#N)CC1	140942158	572353203	/nfs/dbraw/zinc/35/32/03/572353203.db2.gz	YLLCXOSEDMZWAI-UHFFFAOYSA-N	0	0	139.154	0.648	10	30		ACEERN
C=C[C@H]1OCCC[C@H]1OCCO	238644500	572353302	/nfs/dbraw/zinc/35/33/02/572353302.db2.gz	CVWQAPPKXZLGHO-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
COC(=O)C(=O)CCC#N	76574462	572353320	/nfs/dbraw/zinc/35/33/20/572353320.db2.gz	XSQOEJZBNATITJ-UHFFFAOYSA-N	0	0	141.126	0.032	10	30		ACEERN
O=CC(=O)O[C@@H]1CCC[C@H]1C=O	238643089	572353374	/nfs/dbraw/zinc/35/33/74/572353374.db2.gz	IIJAKWPJOXHSOD-NKWVEPMBSA-N	0	0	170.164	0.096	10	30		ACEERN
C=C[C@@H](O)[C@@H](C=C)OCCO	238645499	572353398	/nfs/dbraw/zinc/35/33/98/572353398.db2.gz	QLGDKTLLDDSNFP-HTQZYQBOSA-N	0	0	158.197	0.097	10	30		ACEERN
C#CC(=O)N1CCC(F)(F)CC1	307199656	572353487	/nfs/dbraw/zinc/35/34/87/572353487.db2.gz	BMTMUQOCYRRTHA-UHFFFAOYSA-N	0	0	173.162	0.877	10	30		ACEERN
C#C[C@H]1[C@H](O)C[C@@H]2O[C@H](OC)C[C@@H]21	307116707	572353492	/nfs/dbraw/zinc/35/34/92/572353492.db2.gz	OUXXIORECNAZNI-VFCFLDTKSA-N	0	0	182.219	0.378	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)CC[C@@H]1C	307127589	572353505	/nfs/dbraw/zinc/35/35/05/572353505.db2.gz	WDRMGQBOFNKHCA-IUCAKERBSA-N	0	0	197.234	0.601	10	30		ACEERN
C=C1C(=O)C=C[C@@H]1OC(C)=O	140996250	572353598	/nfs/dbraw/zinc/35/35/98/572353598.db2.gz	NGJXYLOWOLZKKH-QMMMGPOBSA-N	0	0	152.149	0.613	10	30		ACEERN
CC#CCNCc1snnc1C	307111653	572353607	/nfs/dbraw/zinc/35/36/07/572353607.db2.gz	NVGPAFICFNPTRE-UHFFFAOYSA-N	0	0	181.264	0.959	10	30		ACEERN
N#CC1(/C(N)=N/O)CCC1	76573820	572353626	/nfs/dbraw/zinc/35/36/26/572353626.db2.gz	WNPJHHSGABRYFY-UHFFFAOYSA-N	0	0	139.158	0.427	10	30		ACEERN
C=C[C@H](OCCO)[C@H](O)C=C	238643876	572353627	/nfs/dbraw/zinc/35/36/27/572353627.db2.gz	QLGDKTLLDDSNFP-SFYZADRCSA-N	0	0	158.197	0.097	10	30		ACEERN
C=C1C(=O)C=C[C@H]1OC(C)=O	140996056	572353674	/nfs/dbraw/zinc/35/36/74/572353674.db2.gz	NGJXYLOWOLZKKH-MRVPVSSYSA-N	0	0	152.149	0.613	10	30		ACEERN
C=CCC(N)=CC(=O)OC	221727130	572353690	/nfs/dbraw/zinc/35/36/90/572353690.db2.gz	AXJCNEJGIKWIFC-AATRIKPKSA-N	0	0	141.170	0.578	10	30		ACEERN
C=C(C)[C@@H]1CC=C(CO)[C@H](O)[C@H]1O	307185171	572353763	/nfs/dbraw/zinc/35/37/63/572353763.db2.gz	RPBTWHPIAGIQRS-GUBZILKMSA-N	0	0	184.235	0.223	10	30		ACEERN
C=C[C@H]1OCCC[C@@H]1OCCO	238645999	572353816	/nfs/dbraw/zinc/35/38/16/572353816.db2.gz	CVWQAPPKXZLGHO-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C=CC[C@H](O)CCCCC(N)=O	238642502	572353930	/nfs/dbraw/zinc/35/39/30/572353930.db2.gz	JMTMXJUGTWRQGM-QMMMGPOBSA-N	0	0	171.240	0.969	10	30		ACEERN
CC#C[C@H](O)[C@@H]1CCCOC1	307168233	572353936	/nfs/dbraw/zinc/35/39/36/572353936.db2.gz	UNJOXOQCDSICBA-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
CCN1C[C@H](C)N(C)[C@@H](CC#N)C1=O	250316349	572353982	/nfs/dbraw/zinc/35/39/82/572353982.db2.gz	MMXOYXPBNXBFQK-IUCAKERBSA-N	0	0	195.266	0.451	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1C[C@H]1C	307188500	572354059	/nfs/dbraw/zinc/35/40/59/572354059.db2.gz	BMEYBYNWXXGRDR-HTQZYQBOSA-N	0	0	166.224	0.717	10	30		ACEERN
C=C[C@@]1(O)CCOC[C@H]1OC	307145775	572354069	/nfs/dbraw/zinc/35/40/69/572354069.db2.gz	JNYWGGZURMWHTA-HTQZYQBOSA-N	0	0	158.197	0.339	10	30		ACEERN
C=C[C@H](O)[C@H]1CCC(=O)O1	140929615	572354080	/nfs/dbraw/zinc/35/40/80/572354080.db2.gz	AXMGOYPSJGHRKZ-NTSWFWBYSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C[C@@H](C)ONCCOC	307114703	572354128	/nfs/dbraw/zinc/35/41/28/572354128.db2.gz	CKIIXHURNRJSQB-SSDOTTSWSA-N	0	0	145.202	0.729	10	30		ACEERN
OC/C=C/C=C/C#CCCCO	238646594	572354168	/nfs/dbraw/zinc/35/41/68/572354168.db2.gz	VTYZRIHEJNGHHM-KPMZXABDSA-N	0	0	166.220	0.867	10	30		ACEERN
CCCOC(=O)CCC=O	140904862	572354187	/nfs/dbraw/zinc/35/41/87/572354187.db2.gz	JLZOUIYSBSQWPN-UHFFFAOYSA-N	0	0	144.170	0.919	10	30		ACEERN
C=CC[C@]1(C)OC[C@H](CO)O1	140912716	572354192	/nfs/dbraw/zinc/35/41/92/572354192.db2.gz	YIUBLQNUCFEFCU-JGVFFNPUSA-N	0	0	158.197	0.686	10	30		ACEERN
CC#CCC[C@]1(O)CCOC[C@H]1OC	307151158	572355363	/nfs/dbraw/zinc/35/53/63/572355363.db2.gz	VHJXQHZJUTYPBX-MNOVXSKESA-N	0	0	198.262	0.956	10	30		ACEERN
C=CCN(CC=C)Cc1nc(N)n[nH]1	238647960	572354297	/nfs/dbraw/zinc/35/42/97/572354297.db2.gz	LMBPSQGEJXOEOE-UHFFFAOYSA-N	0	0	193.254	0.561	10	30		ACEERN
COCCNC(=S)NN=C(C)C	307989090	572354307	/nfs/dbraw/zinc/35/43/07/572354307.db2.gz	SLCXWKPYEPKFHR-UHFFFAOYSA-N	0	0	189.284	0.493	10	30		ACEERN
CN(CCS)Cc1nccn1C	87060117	572354318	/nfs/dbraw/zinc/35/43/18/572354318.db2.gz	XJYPJWUIAUVRGT-UHFFFAOYSA-N	0	0	185.296	0.782	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)C(F)(F)[C@H]1O	307181130	572354345	/nfs/dbraw/zinc/35/43/45/572354345.db2.gz	MIXRMPGRMYHPHF-VQVTYTSYSA-N	0	0	178.178	0.940	10	30		ACEERN
C#CCONC[C@H]1CCC=CO1	307988903	572354499	/nfs/dbraw/zinc/35/44/99/572354499.db2.gz	SFPULEYSYOEFSQ-SECBINFHSA-N	0	0	167.208	0.834	10	30		ACEERN
C=CC[C@@]1(C)OC[C@@H](CO)O1	140912555	572354550	/nfs/dbraw/zinc/35/45/50/572354550.db2.gz	YIUBLQNUCFEFCU-SFYZADRCSA-N	0	0	158.197	0.686	10	30		ACEERN
C#CCNc1[nH]c(=O)nc2ccccc12	238649613	572355933	/nfs/dbraw/zinc/35/59/33/572355933.db2.gz	GSQMXNOOYJAPNJ-UHFFFAOYSA-N	0	0	199.213	0.968	10	30		ACEERN
C=C[C@@H](O)[C@@H]1CCC(=O)O1	140929444	572354648	/nfs/dbraw/zinc/35/46/48/572354648.db2.gz	AXMGOYPSJGHRKZ-RITPCOANSA-N	0	0	142.154	0.239	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@@H](O)C1	307154043	572356487	/nfs/dbraw/zinc/35/64/87/572356487.db2.gz	CFEDESWSZUVHMX-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
N#Cc1cnn(Cc2ccncc2)c1N	238642306	572354696	/nfs/dbraw/zinc/35/46/96/572354696.db2.gz	DNCKVIGWROVKPM-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
O=CC(=O)O[C@H]1CCC[C@H]1C=O	238642755	572354703	/nfs/dbraw/zinc/35/47/03/572354703.db2.gz	IIJAKWPJOXHSOD-BQBZGAKWSA-N	0	0	170.164	0.096	10	30		ACEERN
CCN1C[C@@H](C)N(C)[C@@H](CC#N)C1=O	250316346	572354738	/nfs/dbraw/zinc/35/47/38/572354738.db2.gz	MMXOYXPBNXBFQK-BDAKNGLRSA-N	0	0	195.266	0.451	10	30		ACEERN
C=CCOCC(=O)COC	140964357	572354891	/nfs/dbraw/zinc/35/48/91/572354891.db2.gz	XOQMXNJZAPESFJ-UHFFFAOYSA-N	0	0	144.170	0.405	10	30		ACEERN
Cn1ccc2c1C[C@H](C=O)C2	76577841	572355024	/nfs/dbraw/zinc/35/50/24/572355024.db2.gz	LAZZHUUXMRBEPD-SSDOTTSWSA-N	0	0	149.193	0.939	10	30		ACEERN
C=CC[C@H](O)/C=C/C[C@H](O)CCO	238655787	572355059	/nfs/dbraw/zinc/35/50/59/572355059.db2.gz	JMTBVNLZRNTNNH-GMRPRLDHSA-N	0	0	186.251	0.613	10	30		ACEERN
CC#CCC[C@@]1(O)CCOC[C@H]1OC	307151157	572355075	/nfs/dbraw/zinc/35/50/75/572355075.db2.gz	VHJXQHZJUTYPBX-GHMZBOCLSA-N	0	0	198.262	0.956	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)[C@H](C)C1	307131378	572355221	/nfs/dbraw/zinc/35/52/21/572355221.db2.gz	GEBUNPRDIXXDTF-HTQZYQBOSA-N	0	0	183.207	0.069	10	30		ACEERN
CC(C)n1cc(C=NN)cn1	393696960	572355306	/nfs/dbraw/zinc/35/53/06/572355306.db2.gz	QZNRHXOCAZUKCN-UHFFFAOYSA-N	0	0	152.201	0.757	10	30		ACEERN
C=CC[C@@H](O)CCCCC(N)=O	238642666	572355337	/nfs/dbraw/zinc/35/53/37/572355337.db2.gz	JMTMXJUGTWRQGM-MRVPVSSYSA-N	0	0	171.240	0.969	10	30		ACEERN
C=C[C@H](O)[C@H](C=C)OCCO	238643855	572355414	/nfs/dbraw/zinc/35/54/14/572355414.db2.gz	QLGDKTLLDDSNFP-YUMQZZPRSA-N	0	0	158.197	0.097	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](C)COC	308000202	572363837	/nfs/dbraw/zinc/36/38/37/572363837.db2.gz	YXNJXJVVUYONIL-JGVFFNPUSA-N	0	0	169.224	0.407	10	30		ACEERN
N#CC[C@H](O)/C=C/CCCCO	238649407	572355906	/nfs/dbraw/zinc/35/59/06/572355906.db2.gz	MDWKTEJXZHWDEV-HYYFJVDXSA-N	0	0	169.224	0.980	10	30		ACEERN
N#CC[C@@H](O)/C=C/CCCCO	238649486	572355966	/nfs/dbraw/zinc/35/59/66/572355966.db2.gz	MDWKTEJXZHWDEV-SGRBOOSSSA-N	0	0	169.224	0.980	10	30		ACEERN
N#CCCCC[C@@H]1NC(=O)NC1=O	238649956	572356003	/nfs/dbraw/zinc/35/60/03/572356003.db2.gz	VUHMDLXZJFRNPD-LURJTMIESA-N	0	0	181.195	0.278	10	30		ACEERN
N#Cc1nc(OCCCO)ccc1N	236334890	572356076	/nfs/dbraw/zinc/35/60/76/572356076.db2.gz	KJQAATCLBNLYFK-UHFFFAOYSA-N	0	0	193.206	0.297	10	30		ACEERN
Cc1sc[n+](CC(=O)[O-])c1C	140931850	572356209	/nfs/dbraw/zinc/35/62/09/572356209.db2.gz	VRPLPXOBBJAIFC-UHFFFAOYSA-O	0	0	172.229	0.737	10	30		ACEERN
COC1=CC(=O)O[C@@H](C=O)C1	140964956	572356260	/nfs/dbraw/zinc/35/62/60/572356260.db2.gz	DUCGPXPAOABVIZ-ZCFIWIBFSA-N	0	0	156.137	0.031	10	30		ACEERN
C#CCCSc1nc(=O)[nH]n1C	307171203	572356624	/nfs/dbraw/zinc/35/66/24/572356624.db2.gz	GUWKWRMFESJNNY-UHFFFAOYSA-N	0	0	183.236	0.224	10	30		ACEERN
N#CCN(CC#N)CC1(O)CCCC1	83587726	572356729	/nfs/dbraw/zinc/35/67/29/572356729.db2.gz	AIMNPPBLORXEOH-UHFFFAOYSA-N	0	0	193.250	0.641	10	30		ACEERN
C#CCCC(=O)N[C@@]1(C)CCOC1	307156117	572356893	/nfs/dbraw/zinc/35/68/93/572356893.db2.gz	FOAINDLQTVNUHO-JTQLQIEISA-N	0	0	181.235	0.695	10	30		ACEERN
Cn1ccc2c1C[C@@H](C=O)C2	76577846	572356810	/nfs/dbraw/zinc/35/68/10/572356810.db2.gz	LAZZHUUXMRBEPD-ZETCQYMHSA-N	0	0	149.193	0.939	10	30		ACEERN
C=CCC(=O)CC[C@H]([NH3+])C(=O)[O-]	238664672	572357467	/nfs/dbraw/zinc/35/74/67/572357467.db2.gz	WDUHGNSZDGVROT-ZETCQYMHSA-N	0	0	171.196	0.324	10	30		ACEERN
C=CCOc1nsnc1C(N)=O	238665448	572357016	/nfs/dbraw/zinc/35/70/16/572357016.db2.gz	QIMFTEXIGSPIFM-UHFFFAOYSA-N	0	0	185.208	0.202	10	30		ACEERN
O=C1CC[C@@H]2[C@H](C1=O)C2(Cl)Cl	140908641	572357019	/nfs/dbraw/zinc/35/70/19/572357019.db2.gz	QHMZMMCXGAFRAG-UYFOZJQFSA-N	0	0	193.029	0.906	10	30		ACEERN
CC#CC(=O)O[C@@H]1CCCC[C@H]1O	307107860	572357080	/nfs/dbraw/zinc/35/70/80/572357080.db2.gz	GEBZAGLWOKXHIT-RKDXNWHRSA-N	0	0	182.219	0.856	10	30		ACEERN
OCCCN/N=C/c1cccnc1	238667465	572357116	/nfs/dbraw/zinc/35/71/16/572357116.db2.gz	ZVFVXVHYIPHVEY-XYOKQWHBSA-N	0	0	179.223	0.388	10	30		ACEERN
C=CC[C@H]1OC(=O)O[C@@H]1[C@@H](C)O	307156190	572357292	/nfs/dbraw/zinc/35/72/92/572357292.db2.gz	FRKOCVPHEQSNOR-FSDSQADBSA-N	0	0	172.180	0.847	10	30		ACEERN
C=CCOCCCNOC	307172893	572357301	/nfs/dbraw/zinc/35/73/01/572357301.db2.gz	CEYIBAPSYSJIEM-UHFFFAOYSA-N	0	0	145.202	0.730	10	30		ACEERN
C#CC#C[C@@H](O)[C@@H]1CCOC(C)(C)O1	307121219	572357365	/nfs/dbraw/zinc/35/73/65/572357365.db2.gz	UFSASQZRLIJYHH-ZJUUUORDSA-N	0	0	194.230	0.526	10	30		ACEERN
SCCOCCn1ccnc1	87091049	572357377	/nfs/dbraw/zinc/35/73/77/572357377.db2.gz	QHOZUJVMXBLSLZ-UHFFFAOYSA-N	0	0	172.253	0.830	10	30		ACEERN
COC(=O)C#C/C=C(/C)C[C@@H](C)O	307173183	572357494	/nfs/dbraw/zinc/35/74/94/572357494.db2.gz	CQHXATYSGVOHHG-BZJXQOFCSA-N	0	0	182.219	0.880	10	30		ACEERN
O=c1cccnn1CCCCS	87093048	572357546	/nfs/dbraw/zinc/35/75/46/572357546.db2.gz	MWFWTJMAACIPKD-UHFFFAOYSA-N	0	0	184.264	0.953	10	30		ACEERN
O=C1COCCN1CCCCS	87095849	572357612	/nfs/dbraw/zinc/35/76/12/572357612.db2.gz	BOMYOLQPWKAEMI-UHFFFAOYSA-N	0	0	189.280	0.555	10	30		ACEERN
C#CCOC(=O)N1C[C@H](C)C[C@@H](O)C1	307126643	572357648	/nfs/dbraw/zinc/35/76/48/572357648.db2.gz	UWVPBRYJCAUEDG-RKDXNWHRSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCNC(=O)CCCC[C@H](O)C=C	238666817	572358083	/nfs/dbraw/zinc/35/80/83/572358083.db2.gz	BKWNRCRQTRTOIK-SNVBAGLBSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@@H]1O[C@@H](C)[C@@H](C)O1	307196313	572358105	/nfs/dbraw/zinc/35/81/05/572358105.db2.gz	OSIXJVJSLPNUAS-ZMONIFLSSA-N	0	0	126.155	0.770	10	30		ACEERN
C#CCCC(=O)N[C@]1(C)CCOC1	307156120	572358119	/nfs/dbraw/zinc/35/81/19/572358119.db2.gz	FOAINDLQTVNUHO-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](O)[C@@H]1C	307132947	572358227	/nfs/dbraw/zinc/35/82/27/572358227.db2.gz	MCULYUGQIVLKJJ-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C/C=C/[C@@H](O)CCCCO	238664690	572358244	/nfs/dbraw/zinc/35/82/44/572358244.db2.gz	ZVHNOIOVVFTMFQ-BSPAPZMXSA-N	0	0	154.209	0.699	10	30		ACEERN
COC(=O)CNCCC(C)(C)C#N	83637474	572358545	/nfs/dbraw/zinc/35/85/45/572358545.db2.gz	IGLVOKPZFWNGNF-UHFFFAOYSA-N	0	0	184.239	0.689	10	30		ACEERN
O=c1ccncn1CCCCS	87093318	572358551	/nfs/dbraw/zinc/35/85/51/572358551.db2.gz	UDTSSHDTOKPFHW-UHFFFAOYSA-N	0	0	184.264	0.953	10	30		ACEERN
C#C/C=C/[C@H](O)CCCCO	238662574	572360789	/nfs/dbraw/zinc/36/07/89/572360789.db2.gz	ZVHNOIOVVFTMFQ-SWTNXBIASA-N	0	0	154.209	0.699	10	30		ACEERN
CC#CC(=O)O[C@H]1CCCC[C@H]1O	307107846	572358859	/nfs/dbraw/zinc/35/88/59/572358859.db2.gz	GEBZAGLWOKXHIT-BDAKNGLRSA-N	0	0	182.219	0.856	10	30		ACEERN
C=C1C(=O)O[C@]2(C)C=C[C@@H](O)C[C@H]12	307175555	572358933	/nfs/dbraw/zinc/35/89/33/572358933.db2.gz	GARPCYQXWZMCOM-NQMVMOMDSA-N	0	0	180.203	0.795	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)C=C(C)C1=O	300966191	572359001	/nfs/dbraw/zinc/35/90/01/572359001.db2.gz	ROBIBEGJRUTWLQ-VIFPVBQESA-N	0	0	191.230	0.959	10	30		ACEERN
O=C1[C@H]2C[C@H]2C(=O)N1CCCCS	87095234	572359084	/nfs/dbraw/zinc/35/90/84/572359084.db2.gz	VGTDKRFRKKOBST-KNVOCYPGSA-N	0	0	199.275	0.701	10	30		ACEERN
C1CC(ON=C2CCOC2)CCO1	393710293	572359094	/nfs/dbraw/zinc/35/90/94/572359094.db2.gz	HRYJRHSVGRBOLO-UHFFFAOYSA-N	0	0	185.223	0.958	10	30		ACEERN
O=CCCCCC#CC[C@@H]1O[C@H]1CO	238672215	572359198	/nfs/dbraw/zinc/35/91/98/572359198.db2.gz	UQZPFUBWWQCOCN-QWRGUYRKSA-N	0	0	196.246	0.899	10	30		ACEERN
C=CCSc1ncc(CO)c(N)n1	238672225	572359280	/nfs/dbraw/zinc/35/92/80/572359280.db2.gz	GCIVPFGPIAGBGU-UHFFFAOYSA-N	0	0	197.263	0.829	10	30		ACEERN
C=CC[C@H](O)C(=O)N1CCCCC1	238659236	572359284	/nfs/dbraw/zinc/35/92/84/572359284.db2.gz	HXMZCUXSMIJNBP-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
N#CC[C@@H](C=O)C[C@H](C=O)CC#N	238658333	572359426	/nfs/dbraw/zinc/35/94/26/572359426.db2.gz	FFYRRAHBWJOQCL-RKDXNWHRSA-N	0	0	178.191	0.834	10	30		ACEERN
C=CCC(=O)N1C[C@H](O)C[C@H]1C	307144240	572359531	/nfs/dbraw/zinc/35/95/31/572359531.db2.gz	HUZOHCMXPMUXNM-HTQZYQBOSA-N	0	0	169.224	0.544	10	30		ACEERN
N#Cc1ncn(CCCCS)n1	87094278	572359562	/nfs/dbraw/zinc/35/95/62/572359562.db2.gz	KWMDGBQMTGKIIK-UHFFFAOYSA-N	0	0	182.252	0.860	10	30		ACEERN
C#CCN(C)c1nc(C)ncc1CO	300957164	572359570	/nfs/dbraw/zinc/35/95/70/572359570.db2.gz	UWTQNDBRFXUJTL-UHFFFAOYSA-N	0	0	191.234	0.347	10	30		ACEERN
N#Cc1cc(C=NN)ccc1F	320080908	572359672	/nfs/dbraw/zinc/35/96/72/572359672.db2.gz	WHIJZVMEPLNUPL-UHFFFAOYSA-N	0	0	163.155	0.990	10	30		ACEERN
C=CCC[C@H]1C[C@@H](CO)NC1=O	238658462	572359711	/nfs/dbraw/zinc/35/97/11/572359711.db2.gz	RGTHZLXIPRDAAI-YUMQZZPRSA-N	0	0	169.224	0.450	10	30		ACEERN
CC(=NN)c1ccccc(=O)c1N	307997868	572361293	/nfs/dbraw/zinc/36/12/93/572361293.db2.gz	PFEPTODLEWPOMZ-UHFFFAOYSA-N	0	0	177.207	0.312	10	30		ACEERN
O=c1ccccn1CCOCCS	87090888	572359861	/nfs/dbraw/zinc/35/98/61/572359861.db2.gz	LLJFACIJDWCDDV-UHFFFAOYSA-N	0	0	199.275	0.795	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)COCC1=O	300973852	572360024	/nfs/dbraw/zinc/36/00/24/572360024.db2.gz	SMMLSFOMISUGEZ-MRVPVSSYSA-N	0	0	195.218	0.030	10	30		ACEERN
N#Cc1ncn(CCOCCS)n1	87094298	572360040	/nfs/dbraw/zinc/36/00/40/572360040.db2.gz	IXIMDHVGNBQVQF-UHFFFAOYSA-N	0	0	198.251	0.096	10	30		ACEERN
C=CCC(=O)OCOC	307147167	572360059	/nfs/dbraw/zinc/36/00/59/572360059.db2.gz	NWJOPGQPQNIBQV-UHFFFAOYSA-N	0	0	130.143	0.710	10	30		ACEERN
C[C@](O)(C#CCO)C1=CCC[C@@]1(C)O	307122049	572360211	/nfs/dbraw/zinc/36/02/11/572360211.db2.gz	VJVJQDXXXDQVQJ-MNOVXSKESA-N	0	0	196.246	0.204	10	30		ACEERN
O=[N+]([O-])c1ncn(CCCS)n1	87092586	572360271	/nfs/dbraw/zinc/36/02/71/572360271.db2.gz	TYNWSZAPUWBYAI-UHFFFAOYSA-N	0	0	188.212	0.506	10	30		ACEERN
O=c1ncccn1CCCCS	87091297	572360300	/nfs/dbraw/zinc/36/03/00/572360300.db2.gz	AGFJFHVEXMTDSO-UHFFFAOYSA-N	0	0	184.264	0.953	10	30		ACEERN
C=CCC(=O)N[C@H]1CCC(=O)N[C@@H]1C	307130211	572360374	/nfs/dbraw/zinc/36/03/74/572360374.db2.gz	FMWRMEJDIPVQSE-SFYZADRCSA-N	0	0	196.250	0.346	10	30		ACEERN
O=C1OCCN1CCOCCS	87092111	572360391	/nfs/dbraw/zinc/36/03/91/572360391.db2.gz	IOJBTLDIUZAALD-UHFFFAOYSA-N	0	0	191.252	0.385	10	30		ACEERN
CCc1nnsc1C#N	83582587	572360451	/nfs/dbraw/zinc/36/04/51/572360451.db2.gz	JUKCXONLVKUARJ-UHFFFAOYSA-N	0	0	139.183	0.972	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)C[C@@H](C)C1	307126638	572361316	/nfs/dbraw/zinc/36/13/16/572361316.db2.gz	UWVPBRYJCAUEDG-BDAKNGLRSA-N	0	0	197.234	0.459	10	30		ACEERN
C1CC1OC[C@@H]1CO1	117016969	572360620	/nfs/dbraw/zinc/36/06/20/572360620.db2.gz	PEUIHDRGWJUORK-ZCFIWIBFSA-N	0	0	114.144	0.564	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)C[C@@H]1C	307144243	572360641	/nfs/dbraw/zinc/36/06/41/572360641.db2.gz	HUZOHCMXPMUXNM-YUMQZZPRSA-N	0	0	169.224	0.544	10	30		ACEERN
O=C1CCC(=O)N1CCCCS	87091085	572360673	/nfs/dbraw/zinc/36/06/73/572360673.db2.gz	TZEXMKWNDLVENS-UHFFFAOYSA-N	0	0	187.264	0.845	10	30		ACEERN
SCCOCCn1cccn1	87090939	572360679	/nfs/dbraw/zinc/36/06/79/572360679.db2.gz	LYWAFFSXKGACHN-UHFFFAOYSA-N	0	0	172.253	0.830	10	30		ACEERN
C#CCONCC(O)(CC)CC	307997938	572360699	/nfs/dbraw/zinc/36/06/99/572360699.db2.gz	XIWVHMTUXWHRPP-UHFFFAOYSA-N	0	0	171.240	0.692	10	30		ACEERN
CC[C@@H](O)C(=O)OCCCC#N	307997191	572360774	/nfs/dbraw/zinc/36/07/74/572360774.db2.gz	WYPPYMIYPNEWGP-SSDOTTSWSA-N	0	0	171.196	0.604	10	30		ACEERN
C=CCONCCCOC	307137939	572360833	/nfs/dbraw/zinc/36/08/33/572360833.db2.gz	YNCMLDLPQVCIKP-UHFFFAOYSA-N	0	0	145.202	0.730	10	30		ACEERN
O=c1ccn(CCOCCS)cc1	87093019	572360838	/nfs/dbraw/zinc/36/08/38/572360838.db2.gz	SWGQHKQZDPZXNN-UHFFFAOYSA-N	0	0	199.275	0.795	10	30		ACEERN
C#CC(=O)NCCCCF	307158062	572360918	/nfs/dbraw/zinc/36/09/18/572360918.db2.gz	AIYTZARIONDCFX-UHFFFAOYSA-N	0	0	143.161	0.486	10	30		ACEERN
Cc1nnc(C#CC(C)(C)O)n1C	307100657	572360979	/nfs/dbraw/zinc/36/09/79/572360979.db2.gz	XYNDNOGOLWJBJF-UHFFFAOYSA-N	0	0	179.223	0.246	10	30		ACEERN
C#CCN(C)Cc1nccc(N)n1	307153474	572361419	/nfs/dbraw/zinc/36/14/19/572361419.db2.gz	BWPFYIXPMLRJQW-UHFFFAOYSA-N	0	0	176.223	0.124	10	30		ACEERN
C#CCN(C(=O)NOC)C1CC1	307998429	572361206	/nfs/dbraw/zinc/36/12/06/572361206.db2.gz	XVNMVVNLAXVXIL-UHFFFAOYSA-N	0	0	168.196	0.355	10	30		ACEERN
CC(C)C=NN1CCN(C)CC1	388421865	572362082	/nfs/dbraw/zinc/36/20/82/572362082.db2.gz	IDARIWQHQMDWGS-UHFFFAOYSA-N	0	0	169.272	0.876	10	30		ACEERN
O=CCCCCC#CC[C@@H]1O[C@@H]1CO	238662836	572362522	/nfs/dbraw/zinc/36/25/22/572362522.db2.gz	UQZPFUBWWQCOCN-WDEREUQCSA-N	0	0	196.246	0.899	10	30		ACEERN
Cc1nnc(-n2cnc(C#N)n2)s1	83585198	572362116	/nfs/dbraw/zinc/36/21/16/572362116.db2.gz	JNODYMXRCWLVPX-UHFFFAOYSA-N	0	0	192.207	0.299	10	30		ACEERN
CC[C@H](O)C(=O)OCCCC#N	307997194	572362157	/nfs/dbraw/zinc/36/21/57/572362157.db2.gz	WYPPYMIYPNEWGP-ZETCQYMHSA-N	0	0	171.196	0.604	10	30		ACEERN
C[C@H](C#N)OCCNCC(F)F	307997921	572362186	/nfs/dbraw/zinc/36/21/86/572362186.db2.gz	DLBNOLMVBVCFMW-ZCFIWIBFSA-N	0	0	178.182	0.770	10	30		ACEERN
C#CC[C@]1(O)C[C@H](C)O[C@@H]1C	307115900	572362226	/nfs/dbraw/zinc/36/22/26/572362226.db2.gz	DOPWKTDVSHKPCI-YIZRAAEISA-N	0	0	154.209	0.938	10	30		ACEERN
CC/C=C/CC[C@H](O)[C@@H]1O[C@@H]1C(N)=O	238220693	572362398	/nfs/dbraw/zinc/36/23/98/572362398.db2.gz	AIBJRHGOXOKHNB-YUBFUXFOSA-N	0	0	199.250	0.346	10	30		ACEERN
CC(C)(C#N)CC[NH2+]CCC(=O)[O-]	83639139	572362527	/nfs/dbraw/zinc/36/25/27/572362527.db2.gz	VGMGCWIUQFXLIU-UHFFFAOYSA-N	0	0	184.239	0.991	10	30		ACEERN
C=C[C@@H](C)ONC=O	307107970	572362560	/nfs/dbraw/zinc/36/25/60/572362560.db2.gz	LPKOTAFHFJOQTH-RXMQYKEDSA-N	0	0	115.132	0.239	10	30		ACEERN
CC(C)(C#N)CC[NH2+]CC(=O)[O-]	83639137	572362667	/nfs/dbraw/zinc/36/26/67/572362667.db2.gz	AQWLWQSRPREHLE-UHFFFAOYSA-N	0	0	170.212	0.600	10	30		ACEERN
C(=Nn1cncn1)[C@H]1CCSC1	388421882	572362695	/nfs/dbraw/zinc/36/26/95/572362695.db2.gz	IDHUYYLOSQIODN-SSDOTTSWSA-N	0	0	182.252	0.865	10	30		ACEERN
C[C@@H]([NH2+]CCC(C)(C)C#N)C(=O)[O-]	83639141	572362782	/nfs/dbraw/zinc/36/27/82/572362782.db2.gz	VAFWWKKLGAVBSS-SSDOTTSWSA-N	0	0	184.239	0.989	10	30		ACEERN
CCC(C=NNCC(N)=O)CC	307997311	572362783	/nfs/dbraw/zinc/36/27/83/572362783.db2.gz	XBGVTDQOLCKPLT-UHFFFAOYSA-N	0	0	171.244	0.483	10	30		ACEERN
N#C[C@@H](N)COc1cccc(C=O)c1	687824998	572362812	/nfs/dbraw/zinc/36/28/12/572362812.db2.gz	WECFTGLRKPCDAN-SECBINFHSA-N	0	0	190.202	0.729	10	30		ACEERN
CC(C)(C#N)CC[NH+]1CC(C(=O)[O-])C1	83639248	572362841	/nfs/dbraw/zinc/36/28/41/572362841.db2.gz	XOIZKYOFXCKCIQ-UHFFFAOYSA-N	0	0	196.250	0.943	10	30		ACEERN
C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1C	307141601	572362956	/nfs/dbraw/zinc/36/29/56/572362956.db2.gz	DCQKFQJRIORDOD-RNJXMRFFSA-N	0	0	169.224	0.871	10	30		ACEERN
C[C@H]([NH2+]CCC(C)(C)C#N)C(=O)[O-]	83639140	572363100	/nfs/dbraw/zinc/36/31/00/572363100.db2.gz	VAFWWKKLGAVBSS-ZETCQYMHSA-N	0	0	184.239	0.989	10	30		ACEERN
C[C@@H](S)C(=O)OCCCO	141026462	572363400	/nfs/dbraw/zinc/36/34/00/572363400.db2.gz	OCAFTMHVBQCOTB-RXMQYKEDSA-N	0	0	164.226	0.230	10	30		ACEERN
CCS(=O)(=O)NN=CCC(C)C	307999543	572363443	/nfs/dbraw/zinc/36/34/43/572363443.db2.gz	YLRQNIRREMQWMM-UHFFFAOYSA-N	0	0	192.284	0.958	10	30		ACEERN
COC/C=C/C(=O)N[C@H](C)C#N	307999910	572363584	/nfs/dbraw/zinc/36/35/84/572363584.db2.gz	YTCMLQCDTAEORW-KGGZQZJCSA-N	0	0	168.196	0.217	10	30		ACEERN
CC(C)(CCn1cncn1)/C(N)=N/O	83639676	572363639	/nfs/dbraw/zinc/36/36/39/572363639.db2.gz	LOPGOGJGNYLCFY-UHFFFAOYSA-N	0	0	197.242	0.441	10	30		ACEERN
COc1ccc(C=NN)c(O)c1	388422547	572363658	/nfs/dbraw/zinc/36/36/58/572363658.db2.gz	ILMZLQNLRRMARL-UHFFFAOYSA-N	0	0	166.180	0.693	10	30		ACEERN
C#CCCOC(=O)C(C)(C)OC	307999218	572363745	/nfs/dbraw/zinc/36/37/45/572363745.db2.gz	YFWLTDLVDMZDDP-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
C=C[C@H]1OC(=O)C(C)(C)[C@@H]1O	221729988	572363834	/nfs/dbraw/zinc/36/38/34/572363834.db2.gz	DHIJECPONJGKEO-PHDIDXHHSA-N	0	0	156.181	0.485	10	30		ACEERN
N#C[C@H](N)COc1cccc(C=O)c1	687824999	572363931	/nfs/dbraw/zinc/36/39/31/572363931.db2.gz	WECFTGLRKPCDAN-VIFPVBQESA-N	0	0	190.202	0.729	10	30		ACEERN
C[C@H](S)C(=O)OCCCO	141026648	572363959	/nfs/dbraw/zinc/36/39/59/572363959.db2.gz	OCAFTMHVBQCOTB-YFKPBYRVSA-N	0	0	164.226	0.230	10	30		ACEERN
C=CCO[C@@H](C)CNC#N	307194400	572363978	/nfs/dbraw/zinc/36/39/78/572363978.db2.gz	PLDNQUCWDCVMKH-ZETCQYMHSA-N	0	0	140.186	0.648	10	30		ACEERN
C#CCONCCC(C)(C)OC	307999169	572363986	/nfs/dbraw/zinc/36/39/86/572363986.db2.gz	YCZCKIODFSMMSI-UHFFFAOYSA-N	0	0	171.240	0.956	10	30		ACEERN
N#CCCN(N)Cc1cccnc1	87100465	572363995	/nfs/dbraw/zinc/36/39/95/572363995.db2.gz	AHJDXJISPDZGQV-UHFFFAOYSA-N	0	0	176.223	0.671	10	30		ACEERN
COC/C=C\C(=O)N[C@H](C)C#N	307999909	572364143	/nfs/dbraw/zinc/36/41/43/572364143.db2.gz	YTCMLQCDTAEORW-KFOINNEUSA-N	0	0	168.196	0.217	10	30		ACEERN
CCCC[C@H](O)C(=O)NCC#N	307999750	572364166	/nfs/dbraw/zinc/36/41/66/572364166.db2.gz	YQFCRLHJCHATLI-ZETCQYMHSA-N	0	0	170.212	0.177	10	30		ACEERN
C#CCONCc1ccnn1C	307999500	572364219	/nfs/dbraw/zinc/36/42/19/572364219.db2.gz	YKPWJUNZRNIDAV-UHFFFAOYSA-N	0	0	165.196	0.075	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)COC	308000205	572364361	/nfs/dbraw/zinc/36/43/61/572364361.db2.gz	YXNJXJVVUYONIL-YUMQZZPRSA-N	0	0	169.224	0.407	10	30		ACEERN
COCC(C)N=Nc1nc[nH]n1	388423084	572364418	/nfs/dbraw/zinc/36/44/18/572364418.db2.gz	ISEVRLJKGGYQPB-UHFFFAOYSA-N	0	0	169.188	0.239	10	30		ACEERN
C#CCCC(=O)NCc1c[nH]nc1N	236335640	572364478	/nfs/dbraw/zinc/36/44/78/572364478.db2.gz	DPTFGHJISDXFTR-UHFFFAOYSA-N	0	0	192.222	0.022	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](C)COC	308000200	572364481	/nfs/dbraw/zinc/36/44/81/572364481.db2.gz	YXNJXJVVUYONIL-HTQZYQBOSA-N	0	0	169.224	0.407	10	30		ACEERN
CCn1ncnc1C[C@@H](C)C=O	307999677	572364503	/nfs/dbraw/zinc/36/45/03/572364503.db2.gz	GDKGSLLXEZAACD-SSDOTTSWSA-N	0	0	167.212	0.676	10	30		ACEERN
C#CCONCc1[nH]cnc1C	307999565	572364514	/nfs/dbraw/zinc/36/45/14/572364514.db2.gz	YMOUJOYRVFMAEV-UHFFFAOYSA-N	0	0	165.196	0.373	10	30		ACEERN
C=C(C)CC(=O)N1CCC[C@H](O)C1	307136986	572364678	/nfs/dbraw/zinc/36/46/78/572364678.db2.gz	WDJYPSMIEDXANI-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCO[C@@H]1C	307108634	572364878	/nfs/dbraw/zinc/36/48/78/572364878.db2.gz	GMUNQDPZKQFWHL-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
CCn1ncnc1C[C@H](C)C=O	307999683	572364881	/nfs/dbraw/zinc/36/48/81/572364881.db2.gz	GDKGSLLXEZAACD-ZETCQYMHSA-N	0	0	167.212	0.676	10	30		ACEERN
C#C[C@H](O)[C@@H](C=C)[C@H]1COC(C)(C)O1	307105214	572364922	/nfs/dbraw/zinc/36/49/22/572364922.db2.gz	CTULELIBTADTPO-KXUCPTDWSA-N	0	0	196.246	0.934	10	30		ACEERN
COCCCOCCOCCS	87077768	572366828	/nfs/dbraw/zinc/36/68/28/572366828.db2.gz	WCJPJRDAUHZQGQ-UHFFFAOYSA-N	0	0	194.296	0.986	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)OCC	308000429	572369092	/nfs/dbraw/zinc/36/90/92/572369092.db2.gz	ZENNWSJSRVEYDQ-ZETCQYMHSA-N	0	0	173.212	0.670	10	30		ACEERN
C=C1[C@@H](CO)O[C@H](OCC)[C@@H]1C	307108549	572365238	/nfs/dbraw/zinc/36/52/38/572365238.db2.gz	GJVYVWUHHAFQOH-HLTSFMKQSA-N	0	0	172.224	0.932	10	30		ACEERN
SCCOCCO[C@H]1CCOC1	87081635	572365348	/nfs/dbraw/zinc/36/53/48/572365348.db2.gz	QCTVXAOWXBGLNH-QMMMGPOBSA-N	0	0	192.280	0.738	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)COC	308000203	572365351	/nfs/dbraw/zinc/36/53/51/572365351.db2.gz	YXNJXJVVUYONIL-SFYZADRCSA-N	0	0	169.224	0.407	10	30		ACEERN
C#CC[C@]1(O)C[C@@H](C)O[C@@H]1C	307115636	572365655	/nfs/dbraw/zinc/36/56/55/572365655.db2.gz	DOPWKTDVSHKPCI-HLTSFMKQSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CCN(CCC)[S@](C)=O	307150264	572365776	/nfs/dbraw/zinc/36/57/76/572365776.db2.gz	TXGTXTRKIMNUSP-JTQLQIEISA-N	0	0	159.254	0.625	10	30		ACEERN
CCOCCOCCOCCS	87079163	572365789	/nfs/dbraw/zinc/36/57/89/572365789.db2.gz	MJGDDYDIULQMTE-UHFFFAOYSA-N	0	0	194.296	0.986	10	30		ACEERN
CC[C@](O)(CC=O)[C@@H]1CCOC1	308004458	572376648	/nfs/dbraw/zinc/37/66/48/572376648.db2.gz	KMYRMNSZWAUFNY-BDAKNGLRSA-N	0	0	172.224	0.753	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+]CC(=O)[O-]	307999076	572365935	/nfs/dbraw/zinc/36/59/35/572365935.db2.gz	FLLPCEUKYWFLSV-ZETCQYMHSA-N	0	0	173.212	0.252	10	30		ACEERN
C=CCO[C@H](C)C[NH2+]CC(=O)[O-]	307999072	572365938	/nfs/dbraw/zinc/36/59/38/572365938.db2.gz	FLLPCEUKYWFLSV-SSDOTTSWSA-N	0	0	173.212	0.252	10	30		ACEERN
O=C[C@H]1CCC[S@@](=O)CC1	76593820	572365993	/nfs/dbraw/zinc/36/59/93/572365993.db2.gz	LUFZJABXVCAKHA-XVKPBYJWSA-N	0	0	160.238	0.734	10	30		ACEERN
SCCOCCO[C@@H]1CCOC1	87081633	572365997	/nfs/dbraw/zinc/36/59/97/572365997.db2.gz	QCTVXAOWXBGLNH-MRVPVSSYSA-N	0	0	192.280	0.738	10	30		ACEERN
C=C1CCN(C(=O)[C@@H](O)CC)CC1	307120713	572366052	/nfs/dbraw/zinc/36/60/52/572366052.db2.gz	TWLFKJVAPPSDTJ-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
O=C[C@@H]1CCC[S@](=O)CC1	76593818	572366094	/nfs/dbraw/zinc/36/60/94/572366094.db2.gz	LUFZJABXVCAKHA-GMSGAONNSA-N	0	0	160.238	0.734	10	30		ACEERN
Cn1ccc2cnn(CC=O)c21	76594479	572366140	/nfs/dbraw/zinc/36/61/40/572366140.db2.gz	ZKLORJFXKRWXKV-UHFFFAOYSA-N	0	0	163.180	0.574	10	30		ACEERN
CCCC[C@@H](O)C(=O)NCC#N	307999748	572366159	/nfs/dbraw/zinc/36/61/59/572366159.db2.gz	YQFCRLHJCHATLI-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
COC[C@@H](C)OCCOCCS	87081233	572366307	/nfs/dbraw/zinc/36/63/07/572366307.db2.gz	OCMUOBFKEQHKJN-MRVPVSSYSA-N	0	0	194.296	0.984	10	30		ACEERN
CCSCCO[C@@H](C)C(N)=NO	308000254	572366663	/nfs/dbraw/zinc/36/66/63/572366663.db2.gz	GRDDBDJEGOBIRO-LURJTMIESA-N	0	0	192.284	0.891	10	30		ACEERN
O=C[C@H]1CCC[S@](=O)CC1	76593815	572366679	/nfs/dbraw/zinc/36/66/79/572366679.db2.gz	LUFZJABXVCAKHA-OIBJUYFYSA-N	0	0	160.238	0.734	10	30		ACEERN
C=CCOCC#C[C@@H](O)C1CC1	238673002	572366766	/nfs/dbraw/zinc/36/67/66/572366766.db2.gz	HARVXAGSQLZROE-SNVBAGLBSA-N	0	0	166.220	0.963	10	30		ACEERN
COC[C@H](C)OCCOCCS	87081232	572366852	/nfs/dbraw/zinc/36/68/52/572366852.db2.gz	OCMUOBFKEQHKJN-QMMMGPOBSA-N	0	0	194.296	0.984	10	30		ACEERN
CCSCCO[C@H](C)C(N)=NO	308000256	572366853	/nfs/dbraw/zinc/36/68/53/572366853.db2.gz	GRDDBDJEGOBIRO-ZCFIWIBFSA-N	0	0	192.284	0.891	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@@H](O)C1	307154045	572367027	/nfs/dbraw/zinc/36/70/27/572367027.db2.gz	CFEDESWSZUVHMX-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C=CCCCNC(=O)[C@@H](O)CC	307992832	572367044	/nfs/dbraw/zinc/36/70/44/572367044.db2.gz	USJOLHNGLGHMJA-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C#CCOc1nc(C)no1	307128276	572367062	/nfs/dbraw/zinc/36/70/62/572367062.db2.gz	DBDPFIBLSOJIOF-UHFFFAOYSA-N	0	0	138.126	0.390	10	30		ACEERN
C#CC(=O)NCC[C@H]1CCCO1	307148398	572367107	/nfs/dbraw/zinc/36/71/07/572367107.db2.gz	PGTMPRPSSDXJTG-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCOC(=O)N1C[C@H](C)[C@H](O)C1	307131379	572367249	/nfs/dbraw/zinc/36/72/49/572367249.db2.gz	GEBUNPRDIXXDTF-JGVFFNPUSA-N	0	0	183.207	0.069	10	30		ACEERN
C#CCONCc1nccn1C	307993197	572367278	/nfs/dbraw/zinc/36/72/78/572367278.db2.gz	UZPDLFCGEDJKIL-UHFFFAOYSA-N	0	0	165.196	0.075	10	30		ACEERN
C#C[C@@H](O)c1ncccn1	307190524	572367304	/nfs/dbraw/zinc/36/73/04/572367304.db2.gz	ZNTSUOZPUQMHHM-ZCFIWIBFSA-N	0	0	134.138	0.143	10	30		ACEERN
O=C[C@@H]1CCC[S@@](=O)CC1	76593823	572367327	/nfs/dbraw/zinc/36/73/27/572367327.db2.gz	LUFZJABXVCAKHA-XCBNKYQSSA-N	0	0	160.238	0.734	10	30		ACEERN
CCN=NC(=N)c1cncc(Cl)n1	307992504	572367634	/nfs/dbraw/zinc/36/76/34/572367634.db2.gz	RSURKVWSVLTWCM-UHFFFAOYSA-N	0	0	197.629	0.841	10	30		ACEERN
C#C[C@H](COC)NC(=O)C1CC1	307992529	572367738	/nfs/dbraw/zinc/36/77/38/572367738.db2.gz	UKVXNVUYTFUPPW-MRVPVSSYSA-N	0	0	167.208	0.161	10	30		ACEERN
O=C1CCCN1CCOCCS	87083308	572367758	/nfs/dbraw/zinc/36/77/58/572367758.db2.gz	PBJPEQJPGMPUNJ-UHFFFAOYSA-N	0	0	189.280	0.555	10	30		ACEERN
C=C(C)CC(=O)N1CCC[C@@H](O)C1	307136985	572367822	/nfs/dbraw/zinc/36/78/22/572367822.db2.gz	WDJYPSMIEDXANI-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
CN(CCCCO)C(C)(C)C#N	307992802	572367835	/nfs/dbraw/zinc/36/78/35/572367835.db2.gz	UQUCBJNIDOEJDX-UHFFFAOYSA-N	0	0	170.256	0.993	10	30		ACEERN
C#C[C@@H](COC)NC(=O)C1CC1	307992530	572368005	/nfs/dbraw/zinc/36/80/05/572368005.db2.gz	UKVXNVUYTFUPPW-QMMMGPOBSA-N	0	0	167.208	0.161	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@H]1O[C@H]1C	307127048	572368201	/nfs/dbraw/zinc/36/82/01/572368201.db2.gz	DEKJZYWBQYXDCR-XAMCCFCMSA-N	0	0	142.198	0.957	10	30		ACEERN
C#CCN(C)[S@@](=O)CC	307141888	572368059	/nfs/dbraw/zinc/36/80/59/572368059.db2.gz	JHLGPXYGSXGFSD-VIFPVBQESA-N	0	0	145.227	0.235	10	30		ACEERN
C#CCn1ccnc1[C@H](O)CC	307107767	572368063	/nfs/dbraw/zinc/36/80/63/572368063.db2.gz	ZOUBKQQHJHLGFS-MRVPVSSYSA-N	0	0	164.208	0.960	10	30		ACEERN
C#CCONCC[C@H]1CCCO1	307992572	572368072	/nfs/dbraw/zinc/36/80/72/572368072.db2.gz	UNQAIRUSGTUIEM-SECBINFHSA-N	0	0	169.224	0.710	10	30		ACEERN
C#C[C@H](O)[C@H](C=C)[C@@H]1COC(C)(C)O1	307105213	572368236	/nfs/dbraw/zinc/36/82/36/572368236.db2.gz	CTULELIBTADTPO-GUBZILKMSA-N	0	0	196.246	0.934	10	30		ACEERN
C=CC[C@H](O)[C@@H](C)C(=O)N(C)C	307992674	572368262	/nfs/dbraw/zinc/36/82/62/572368262.db2.gz	YFZGFXHGEWPKLW-SFYZADRCSA-N	0	0	171.240	0.648	10	30		ACEERN
CC[C@H](C)NS(=O)(=O)CCC#N	307992927	572368266	/nfs/dbraw/zinc/36/82/66/572368266.db2.gz	UVRBJQVTOWVIGR-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
C#CC(=O)NO[C@H](C)CC	307194818	572368276	/nfs/dbraw/zinc/36/82/76/572368276.db2.gz	QHNQXGOROAAKSP-ZCFIWIBFSA-N	0	0	141.170	0.466	10	30		ACEERN
C#CCONCC[C@@H]1CCCO1	307992573	572368335	/nfs/dbraw/zinc/36/83/35/572368335.db2.gz	UNQAIRUSGTUIEM-VIFPVBQESA-N	0	0	169.224	0.710	10	30		ACEERN
C=C[C@@H](O)[C@@H]1[C@H](O)[C@H]2CCC[C@H]21	307146714	572368357	/nfs/dbraw/zinc/36/83/57/572368357.db2.gz	NPLWSKWHJFNAEK-JDDHQFAOSA-N	0	0	168.236	0.940	10	30		ACEERN
C=CC[C@@H](O)[C@@H](C)C(=O)N(C)C	307992673	572368361	/nfs/dbraw/zinc/36/83/61/572368361.db2.gz	YFZGFXHGEWPKLW-HTQZYQBOSA-N	0	0	171.240	0.648	10	30		ACEERN
C=C1C[C@@H](O)[C@H](C)[C@H](O)C1=C	307158763	572368387	/nfs/dbraw/zinc/36/83/87/572368387.db2.gz	BOMHPCXTIJKSRE-DJLDLDEBSA-N	0	0	154.209	0.860	10	30		ACEERN
COCCCNN=C(C)COC	307992567	572368439	/nfs/dbraw/zinc/36/84/39/572368439.db2.gz	UNJOOBJHYXFSQG-UHFFFAOYSA-N	0	0	174.244	0.635	10	30		ACEERN
OCc1cncc(O)c1C=NO	307992711	572368526	/nfs/dbraw/zinc/36/85/26/572368526.db2.gz	YORSHBOYFYIGGM-UHFFFAOYSA-N	0	0	168.152	0.088	10	30		ACEERN
C#CCCC(=O)N1C[C@H](O)C[C@H]1C	307115887	572368539	/nfs/dbraw/zinc/36/85/39/572368539.db2.gz	OFCYQPGIBMIZMW-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N(C)OC	307992565	572368557	/nfs/dbraw/zinc/36/85/57/572368557.db2.gz	UNGSDDTWQYCFLI-SSDOTTSWSA-N	0	0	170.212	0.601	10	30		ACEERN
C=CCCCNC(=O)[C@H](O)CC	307992830	572368582	/nfs/dbraw/zinc/36/85/82/572368582.db2.gz	USJOLHNGLGHMJA-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=CC[C@H]1[C@H](CCO)[C@@H]1O	307190735	572368933	/nfs/dbraw/zinc/36/89/33/572368933.db2.gz	ZZFDJGBJDXQPID-BIIVOSGPSA-N	0	0	142.198	0.552	10	30		ACEERN
C#CC[C@H](C)NC(=O)N(C)OC	307992566	572368999	/nfs/dbraw/zinc/36/89/99/572368999.db2.gz	UNGSDDTWQYCFLI-ZETCQYMHSA-N	0	0	170.212	0.601	10	30		ACEERN
C#CCn1ccc(C)c(C#N)c1=O	307191493	572369012	/nfs/dbraw/zinc/36/90/12/572369012.db2.gz	KLHOTGKXVSJNKK-UHFFFAOYSA-N	0	0	172.187	0.662	10	30		ACEERN
CC[C@@H](C)NS(=O)(=O)CCC#N	307992926	572369171	/nfs/dbraw/zinc/36/91/71/572369171.db2.gz	UVRBJQVTOWVIGR-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
C#CCONS(=O)(=O)C(C)(C)C	308000304	572369196	/nfs/dbraw/zinc/36/91/96/572369196.db2.gz	ZBGOUESPDRCXSN-UHFFFAOYSA-N	0	0	191.252	0.269	10	30		ACEERN
OCC1(CO)CCCCC1=NO	307993305	572369297	/nfs/dbraw/zinc/36/92/97/572369297.db2.gz	YXDMVERTOZWVOP-UHFFFAOYSA-N	0	0	173.212	0.362	10	30		ACEERN
CC#CCN(C)Cc1n[nH]c(=O)s1	307161930	572369334	/nfs/dbraw/zinc/36/93/34/572369334.db2.gz	XTDZDCCRAMYSIL-UHFFFAOYSA-N	0	0	197.263	0.287	10	30		ACEERN
N#Cc1cccc([C@H](O)C[N+](=O)[O-])c1	141049972	572376657	/nfs/dbraw/zinc/37/66/57/572376657.db2.gz	CJNMVCRENJTDJY-SECBINFHSA-N	0	0	192.174	0.868	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@@H]1O[C@H]1C	307127047	572369359	/nfs/dbraw/zinc/36/93/59/572369359.db2.gz	DEKJZYWBQYXDCR-DKXJUACHSA-N	0	0	142.198	0.957	10	30		ACEERN
C=C(NCN(CC)C(C)=O)C(C)=O	307993609	572369386	/nfs/dbraw/zinc/36/93/86/572369386.db2.gz	TXMBSYUIUPUOQM-UHFFFAOYSA-N	0	0	184.239	0.505	10	30		ACEERN
C=C(C)[C@@H](O)c1cnnn1C	307187300	572369990	/nfs/dbraw/zinc/36/99/90/572369990.db2.gz	OPWAKBOKIPMDBQ-SSDOTTSWSA-N	0	0	153.185	0.425	10	30		ACEERN
C=C(C)[C@H](NC)c1cn(C)nn1	307130524	572370129	/nfs/dbraw/zinc/37/01/29/572370129.db2.gz	RPCXFJLERWIHIZ-QMMMGPOBSA-N	0	0	166.228	0.652	10	30		ACEERN
CCO[C@@H]1CC(=NOC)[C@@H]1OC	307995270	572370235	/nfs/dbraw/zinc/37/02/35/572370235.db2.gz	VWDYFSWTUQTMFF-SFYZADRCSA-N	0	0	173.212	0.813	10	30		ACEERN
CCCC(=O)N[C@H](C#N)COC	307995273	572370694	/nfs/dbraw/zinc/37/06/94/572370694.db2.gz	VWQZEGSCJZWUOF-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
C#CCS(=O)(=O)N(CC)C(C)C	307994514	572370835	/nfs/dbraw/zinc/37/08/35/572370835.db2.gz	VMUCGHJJRVLKAA-UHFFFAOYSA-N	0	0	189.280	0.680	10	30		ACEERN
CC[C@H](CO)C(=O)O[C@H](C)C#N	307994901	572370907	/nfs/dbraw/zinc/37/09/07/572370907.db2.gz	VVYJWWWSLUAXPU-RNFRBKRXSA-N	0	0	171.196	0.460	10	30		ACEERN
C=C[C@H]1CO[C@@H](O)C1	196774911	572376704	/nfs/dbraw/zinc/37/67/04/572376704.db2.gz	UXRJVATUESCPLY-PHDIDXHHSA-N	0	0	114.144	0.527	10	30		ACEERN
C#C[C@](C)(CC)N1C[C@H](O)CC1=O	307135852	572371010	/nfs/dbraw/zinc/37/10/10/572371010.db2.gz	RZPFJGPIGKUYJS-PSASIEDQSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CCONC[C@H]1CCCCO1	307993878	572371028	/nfs/dbraw/zinc/37/10/28/572371028.db2.gz	VGTUDOUAHAGFGN-SECBINFHSA-N	0	0	169.224	0.710	10	30		ACEERN
CCO[C@H]1CC(=NOC)[C@H]1OC	307995269	572371121	/nfs/dbraw/zinc/37/11/21/572371121.db2.gz	VWDYFSWTUQTMFF-JGVFFNPUSA-N	0	0	173.212	0.813	10	30		ACEERN
C#CCONC[C@@H]1CCCCO1	307993884	572371294	/nfs/dbraw/zinc/37/12/94/572371294.db2.gz	VGTUDOUAHAGFGN-VIFPVBQESA-N	0	0	169.224	0.710	10	30		ACEERN
COc1cc(OC)cc([C@H](O)C=O)c1	87123969	572371668	/nfs/dbraw/zinc/37/16/68/572371668.db2.gz	VVYRLSXLWAHIKO-SNVBAGLBSA-N	0	0	196.202	0.936	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1NC(CO)CO	83694123	572376722	/nfs/dbraw/zinc/37/67/22/572376722.db2.gz	PGJWFPCXRGHNCA-PSASIEDQSA-N	0	0	198.266	0.012	10	30		ACEERN
CC[C@H](CO)C(=O)O[C@@H](C)C#N	307994899	572371889	/nfs/dbraw/zinc/37/18/89/572371889.db2.gz	VVYJWWWSLUAXPU-NKWVEPMBSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@@H](CO)C(=O)O[C@H](C)C#N	307994902	572371909	/nfs/dbraw/zinc/37/19/09/572371909.db2.gz	VVYJWWWSLUAXPU-RQJHMYQMSA-N	0	0	171.196	0.460	10	30		ACEERN
C=CCOC(=O)[C@@H](O)CCSC	307993907	572371930	/nfs/dbraw/zinc/37/19/30/572371930.db2.gz	ZQCPRTMCQUEXJE-ZETCQYMHSA-N	0	0	190.264	0.830	10	30		ACEERN
C=CCC(=O)N[C@@H]1CCC(=O)N[C@H]1C	307130210	572371932	/nfs/dbraw/zinc/37/19/32/572371932.db2.gz	FMWRMEJDIPVQSE-JGVFFNPUSA-N	0	0	196.250	0.346	10	30		ACEERN
C[C@H](O)[C@@H](C)N(CC#N)CC#N	87137317	572372133	/nfs/dbraw/zinc/37/21/33/572372133.db2.gz	CSWNIJXBTPPEDB-SFYZADRCSA-N	0	0	167.212	0.105	10	30		ACEERN
C#CCON=Cc1ccncn1	307994348	572372174	/nfs/dbraw/zinc/37/21/74/572372174.db2.gz	AJTZQZVWMOYDKH-UHFFFAOYSA-N	0	0	161.164	0.460	10	30		ACEERN
C=CCOC(=O)Cc1nnco1	307994286	572372242	/nfs/dbraw/zinc/37/22/42/572372242.db2.gz	AISTZWITWWUMST-UHFFFAOYSA-N	0	0	168.152	0.341	10	30		ACEERN
CCO[C@H]1CC(=NOC)[C@@H]1OC	307995271	572372435	/nfs/dbraw/zinc/37/24/35/572372435.db2.gz	VWDYFSWTUQTMFF-YUMQZZPRSA-N	0	0	173.212	0.813	10	30		ACEERN
CC[C@@H](CO)C(=O)O[C@@H](C)C#N	307994897	572372449	/nfs/dbraw/zinc/37/24/49/572372449.db2.gz	VVYJWWWSLUAXPU-BQBZGAKWSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@@H](O)[C@@H](C)N(CC#N)CC#N	87137311	572372691	/nfs/dbraw/zinc/37/26/91/572372691.db2.gz	CSWNIJXBTPPEDB-HTQZYQBOSA-N	0	0	167.212	0.105	10	30		ACEERN
CCCC(=O)N[C@@H](C#N)COC	307995274	572372734	/nfs/dbraw/zinc/37/27/34/572372734.db2.gz	VWQZEGSCJZWUOF-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C\C	307995154	572372816	/nfs/dbraw/zinc/37/28/16/572372816.db2.gz	BDMUDFMVHPLIMV-DAXSKMNVSA-N	0	0	161.204	0.658	10	30		ACEERN
C[C@@H]([C@@H](C)O)N(CC#N)CC#N	87137309	572372839	/nfs/dbraw/zinc/37/28/39/572372839.db2.gz	CSWNIJXBTPPEDB-JGVFFNPUSA-N	0	0	167.212	0.105	10	30		ACEERN
CC(C)N(CC#N)[C@H](C)[C@@H](C)O	87130941	572372865	/nfs/dbraw/zinc/37/28/65/572372865.db2.gz	PMXCBNHZDZMYKC-RKDXNWHRSA-N	0	0	170.256	0.990	10	30		ACEERN
C=CC[C@H]1C=CNC([S-])=[NH+]1	141038395	572373079	/nfs/dbraw/zinc/37/30/79/572373079.db2.gz	IGWZMUIYNKYYGJ-LURJTMIESA-N	0	0	154.238	0.923	10	30		ACEERN
CC(C)N(CC#N)[C@@H](C)[C@@H](C)O	87130940	572373082	/nfs/dbraw/zinc/37/30/82/572373082.db2.gz	PMXCBNHZDZMYKC-DTWKUNHWSA-N	0	0	170.256	0.990	10	30		ACEERN
CCCN(CC#N)[C@@H](C)[C@@H](C)O	87130893	572373313	/nfs/dbraw/zinc/37/33/13/572373313.db2.gz	QHRMWFXWAKBFMP-DTWKUNHWSA-N	0	0	170.256	0.991	10	30		ACEERN
COCOC[C@H](C)[C@H]1O[C@@H]1CO	307995559	572373671	/nfs/dbraw/zinc/37/36/71/572373671.db2.gz	BTBGILXAVUHSHB-XLPZGREQSA-N	0	0	176.212	0.003	10	30		ACEERN
C#C[C@H](O)[C@@H](/C=C/C(C)C)CO	308002651	572373727	/nfs/dbraw/zinc/37/37/27/572373727.db2.gz	BQCMZZBGSGOBQS-QEBMPYFUSA-N	0	0	168.236	0.801	10	30		ACEERN
C#C[C@H](O)[C@@H](/C=C\C(C)C)CO	308002656	572373834	/nfs/dbraw/zinc/37/38/34/572373834.db2.gz	BQCMZZBGSGOBQS-QEJZFVATSA-N	0	0	168.236	0.801	10	30		ACEERN
CCCN(CC#N)[C@H](C)[C@@H](C)O	87130895	572373975	/nfs/dbraw/zinc/37/39/75/572373975.db2.gz	QHRMWFXWAKBFMP-RKDXNWHRSA-N	0	0	170.256	0.991	10	30		ACEERN
C[C@H](O)[C@H](C)N(CC#N)CC#N	87137316	572374044	/nfs/dbraw/zinc/37/40/44/572374044.db2.gz	CSWNIJXBTPPEDB-YUMQZZPRSA-N	0	0	167.212	0.105	10	30		ACEERN
CC#C[C@@H](O)[C@@H]1CCCOC1	307168236	572374154	/nfs/dbraw/zinc/37/41/54/572374154.db2.gz	UNJOXOQCDSICBA-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
CCC(=O)OCCO[C@H](C)C#N	308002833	572374352	/nfs/dbraw/zinc/37/43/52/572374352.db2.gz	BSHAVQWDZURIJP-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
C=C1CO[C@@H](C)[C@H]1O	307166588	572374629	/nfs/dbraw/zinc/37/46/29/572374629.db2.gz	PHXFXCNEJKGEFN-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)COCC1=O	300973853	572374639	/nfs/dbraw/zinc/37/46/39/572374639.db2.gz	SMMLSFOMISUGEZ-QMMMGPOBSA-N	0	0	195.218	0.030	10	30		ACEERN
C[C@H](C#N)OCCN(C)CC#N	307995483	572374671	/nfs/dbraw/zinc/37/46/71/572374671.db2.gz	BNSCFRKRRPPIHC-MRVPVSSYSA-N	0	0	167.212	0.370	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@H](O)C1	307154042	572374707	/nfs/dbraw/zinc/37/47/07/572374707.db2.gz	CFEDESWSZUVHMX-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCONCC1(CC#N)CC1	307996700	572374886	/nfs/dbraw/zinc/37/48/86/572374886.db2.gz	WUXIPUXCLDJXPW-UHFFFAOYSA-N	0	0	164.208	0.835	10	30		ACEERN
C#C[C@H](O)[C@H](C=C)[C@H]1COC(C)(C)O1	307105215	572374991	/nfs/dbraw/zinc/37/49/91/572374991.db2.gz	CTULELIBTADTPO-LPEHRKFASA-N	0	0	196.246	0.934	10	30		ACEERN
C=CC[C@@H]1C=CNC([S-])=[NH+]1	141038218	572375042	/nfs/dbraw/zinc/37/50/42/572375042.db2.gz	IGWZMUIYNKYYGJ-ZCFIWIBFSA-N	0	0	154.238	0.923	10	30		ACEERN
CC(=O)c1nsc(C#N)c1N	76595851	572375065	/nfs/dbraw/zinc/37/50/65/572375065.db2.gz	NZPZVDFEXKPMNS-UHFFFAOYSA-N	0	0	167.193	0.800	10	30		ACEERN
C[C@@H](C#N)OCCN(C)CC#N	307995485	572375106	/nfs/dbraw/zinc/37/51/06/572375106.db2.gz	BNSCFRKRRPPIHC-QMMMGPOBSA-N	0	0	167.212	0.370	10	30		ACEERN
C=CCCCNc1n[nH]c(N)n1	307995958	572375111	/nfs/dbraw/zinc/37/51/11/572375111.db2.gz	BUJDZIFQMOBEPV-UHFFFAOYSA-N	0	0	167.216	0.765	10	30		ACEERN
CC(C)OC(=O)[C@]1([C@H](C)O)CO1	307995994	572375174	/nfs/dbraw/zinc/37/51/74/572375174.db2.gz	BYZRFNDPDQMNJE-POYBYMJQSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CCN1CCCCN1	307162190	572375188	/nfs/dbraw/zinc/37/51/88/572375188.db2.gz	HACZWJQJUGZYMS-UHFFFAOYSA-N	0	0	124.187	0.220	10	30		ACEERN
C#C[C@H](O)[C@H](/C=C/C(C)C)CO	308002659	572375230	/nfs/dbraw/zinc/37/52/30/572375230.db2.gz	BQCMZZBGSGOBQS-ROSGPLSXSA-N	0	0	168.236	0.801	10	30		ACEERN
CCC(=O)OCCO[C@@H](C)C#N	308002838	572375260	/nfs/dbraw/zinc/37/52/60/572375260.db2.gz	BSHAVQWDZURIJP-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
C=CCC[N@@H+](C)CC(=O)[N-]OC	307996618	572375419	/nfs/dbraw/zinc/37/54/19/572375419.db2.gz	WPHAZUOVHXOJHS-UHFFFAOYSA-N	0	0	172.228	0.172	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@H](O)C1	307154044	572375432	/nfs/dbraw/zinc/37/54/32/572375432.db2.gz	CFEDESWSZUVHMX-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
CC(C)OC(=O)[C@@]1([C@@H](C)O)CO1	307995995	572375563	/nfs/dbraw/zinc/37/55/63/572375563.db2.gz	BYZRFNDPDQMNJE-SVRRBLITSA-N	0	0	174.196	0.088	10	30		ACEERN
C=C1CCN(C(=O)C(=O)OC)CC1	307155605	572375580	/nfs/dbraw/zinc/37/55/80/572375580.db2.gz	MNIRJLUYRUAAPN-UHFFFAOYSA-N	0	0	183.207	0.338	10	30		ACEERN
COCOC[C@H](C)[C@@H]1O[C@@H]1CO	307995558	572375723	/nfs/dbraw/zinc/37/57/23/572375723.db2.gz	BTBGILXAVUHSHB-RNJXMRFFSA-N	0	0	176.212	0.003	10	30		ACEERN
C=C[C@H]1[C@@H](O)C[C@@H]2C(=O)C[C@@H]21	307171915	572375775	/nfs/dbraw/zinc/37/57/75/572375775.db2.gz	OPYOBMRRPIDSJV-NGJRWZKOSA-N	0	0	152.193	0.758	10	30		ACEERN
C#C[C@H](O)[C@H](CC)OC	307141424	572375885	/nfs/dbraw/zinc/37/58/85/572375885.db2.gz	IPGYSHUHPOWMTN-BQBZGAKWSA-N	0	0	128.171	0.406	10	30		ACEERN
CC#CC(=O)N(CC)C[C@H](C)O	307995841	572375913	/nfs/dbraw/zinc/37/59/13/572375913.db2.gz	WGFAIOKGLLCNMP-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
CC(C)(F)C(=O)C#N	141062988	572375948	/nfs/dbraw/zinc/37/59/48/572375948.db2.gz	BRPALNSAGFZTKK-UHFFFAOYSA-N	0	0	115.107	0.827	10	30		ACEERN
CC(C)OC(=O)[C@@]1([C@H](C)O)CO1	307995996	572375958	/nfs/dbraw/zinc/37/59/58/572375958.db2.gz	BYZRFNDPDQMNJE-XPUUQOCRSA-N	0	0	174.196	0.088	10	30		ACEERN
O=C1C[C@H](O)C=C1Cl	196761451	572375961	/nfs/dbraw/zinc/37/59/61/572375961.db2.gz	NDQKWQSYDGVFIO-GSVOUGTGSA-N	0	0	132.546	0.443	10	30		ACEERN
COCCNN=Cc1cncs1	307995720	572376004	/nfs/dbraw/zinc/37/60/04/572376004.db2.gz	WCOWZRZLUXWAFC-UHFFFAOYSA-N	0	0	185.252	0.713	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1NC(CO)CO	83694116	572376076	/nfs/dbraw/zinc/37/60/76/572376076.db2.gz	PGJWFPCXRGHNCA-WCBMZHEXSA-N	0	0	198.266	0.012	10	30		ACEERN
CC(C)OC(=O)[C@]1([C@@H](C)O)CO1	307995993	572376195	/nfs/dbraw/zinc/37/61/95/572376195.db2.gz	BYZRFNDPDQMNJE-HTRCEHHLSA-N	0	0	174.196	0.088	10	30		ACEERN
Cc1cn(C)c(C)c1[C@@H](O)C=O	76595930	572376270	/nfs/dbraw/zinc/37/62/70/572376270.db2.gz	AOEOPIREGPBGOE-QMMMGPOBSA-N	0	0	167.208	0.874	10	30		ACEERN
C[C@H](C#N)OCCOC1COC1	308003329	572377027	/nfs/dbraw/zinc/37/70/27/572377027.db2.gz	JKESHRJEVDLUGS-SSDOTTSWSA-N	0	0	171.196	0.330	10	30		ACEERN
C=C(C)[C@@H]1CC(=O)O[C@@H](O)C1	307129006	572377046	/nfs/dbraw/zinc/37/70/46/572377046.db2.gz	FIVHKJLLEPVMNI-NKWVEPMBSA-N	0	0	156.181	0.834	10	30		ACEERN
CCC[C@H](CC=O)N1C(=O)CCC1=O	238223832	572377150	/nfs/dbraw/zinc/37/71/50/572377150.db2.gz	KUYXXWKLIXIZAB-MRVPVSSYSA-N	0	0	197.234	0.893	10	30		ACEERN
COC(=O)[C@]1(F)C2C=CC(=O)[C@@H]21	196762957	572377221	/nfs/dbraw/zinc/37/72/21/572377221.db2.gz	YUVDXBOGUSXEOA-DVZGVGDCSA-N	0	0	170.139	0.253	10	30		ACEERN
C=C[C@H](SCC[NH3+])C(=O)[O-]	300953394	572377259	/nfs/dbraw/zinc/37/72/59/572377259.db2.gz	FPCZHHDJIVSKNU-YFKPBYRVSA-N	0	0	161.226	0.318	10	30		ACEERN
O=C1C[C@@H](O)C=C1Cl	196761455	572377384	/nfs/dbraw/zinc/37/73/84/572377384.db2.gz	NDQKWQSYDGVFIO-VKHMYHEASA-N	0	0	132.546	0.443	10	30		ACEERN
C=C[C@H]1CO[C@H](O)C1	196774930	572377410	/nfs/dbraw/zinc/37/74/10/572377410.db2.gz	UXRJVATUESCPLY-RITPCOANSA-N	0	0	114.144	0.527	10	30		ACEERN
CCCNN=C1C(=O)OC[C@H]1C	308003712	572377480	/nfs/dbraw/zinc/37/74/80/572377480.db2.gz	DEKUJDIIFMKRMU-ZCFIWIBFSA-N	0	0	170.212	0.535	10	30		ACEERN
C=C(C)[C@H](NN)c1ccc(C)nn1	307179434	572377517	/nfs/dbraw/zinc/37/75/17/572377517.db2.gz	MBCBTEHZFCZRCF-VIFPVBQESA-N	0	0	178.239	0.866	10	30		ACEERN
C#CCOCCC(=O)N(C)CC	308003868	572377529	/nfs/dbraw/zinc/37/75/29/572377529.db2.gz	CIOWEBUZQGITMV-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1NC(CO)CO	83694120	572377568	/nfs/dbraw/zinc/37/75/68/572377568.db2.gz	PGJWFPCXRGHNCA-SCZZXKLOSA-N	0	0	198.266	0.012	10	30		ACEERN
C#CCC(C#N)(CC#C)C(N)=O	196763031	572377620	/nfs/dbraw/zinc/37/76/20/572377620.db2.gz	QSTKCMZNBBUSLN-UHFFFAOYSA-N	0	0	160.176	0.028	10	30		ACEERN
C=CC#CCCCO	196762106	572377633	/nfs/dbraw/zinc/37/76/33/572377633.db2.gz	GLNANPUUXOTFPH-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
C=C[C@@H]1CO[C@@H](O)C1	196774922	572377654	/nfs/dbraw/zinc/37/76/54/572377654.db2.gz	UXRJVATUESCPLY-NTSWFWBYSA-N	0	0	114.144	0.527	10	30		ACEERN
C#CCOC(=O)N1CCC[C@@H](O)CC1	307156851	572377681	/nfs/dbraw/zinc/37/76/81/572377681.db2.gz	GKJMQLRAFDEUDU-SECBINFHSA-N	0	0	197.234	0.603	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1cnoc1	307180244	572377754	/nfs/dbraw/zinc/37/77/54/572377754.db2.gz	LGUZFUFFLROWBG-QMMMGPOBSA-N	0	0	178.191	0.816	10	30		ACEERN
C=CCNC(=O)N(C)C[C@@H](C)O	308004141	572377848	/nfs/dbraw/zinc/37/78/48/572377848.db2.gz	CLVKLSDSMNTHBJ-SSDOTTSWSA-N	0	0	172.228	0.195	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C=NOC	308004099	572377959	/nfs/dbraw/zinc/37/79/59/572377959.db2.gz	DGJJAQGVFRFGMC-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
C#CC[C@H](C)NC(=O)C=NOC	308004101	572377997	/nfs/dbraw/zinc/37/79/97/572377997.db2.gz	DGJJAQGVFRFGMC-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
CC[C@](O)(CC=O)[C@H]1CCOC1	308004460	572378262	/nfs/dbraw/zinc/37/82/62/572378262.db2.gz	KMYRMNSZWAUFNY-IUCAKERBSA-N	0	0	172.224	0.753	10	30		ACEERN
N#Cc1c(N)cnnc1Cl	687825282	572378331	/nfs/dbraw/zinc/37/83/31/572378331.db2.gz	LVXJQYOGKGLQFF-UHFFFAOYSA-N	0	0	154.560	0.584	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1NC(CO)CO	83694113	572378409	/nfs/dbraw/zinc/37/84/09/572378409.db2.gz	PGJWFPCXRGHNCA-WPRPVWTQSA-N	0	0	198.266	0.012	10	30		ACEERN
C#CCCNC(=O)N[C@H]1C[C@@H]1C	307188504	572378448	/nfs/dbraw/zinc/37/84/48/572378448.db2.gz	BMEYBYNWXXGRDR-YUMQZZPRSA-N	0	0	166.224	0.717	10	30		ACEERN
C=C[C@@H]1CO[C@H](O)C1	196774942	572378466	/nfs/dbraw/zinc/37/84/66/572378466.db2.gz	UXRJVATUESCPLY-WDSKDSINSA-N	0	0	114.144	0.527	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CCO1	308004245	572378480	/nfs/dbraw/zinc/37/84/80/572378480.db2.gz	CPNVJARPAMPVST-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
CC[C@@](O)(CC=O)[C@@H]1CCOC1	308004461	572378485	/nfs/dbraw/zinc/37/84/85/572378485.db2.gz	KMYRMNSZWAUFNY-RKDXNWHRSA-N	0	0	172.224	0.753	10	30		ACEERN
N#Cc1cccc([C@@H](O)CO)c1	141063322	572378518	/nfs/dbraw/zinc/37/85/18/572378518.db2.gz	DTBZIKXQEKAHFC-VIFPVBQESA-N	0	0	163.176	0.584	10	30		ACEERN
CCCCC(=O)C#CC(=O)OC	238222172	572378519	/nfs/dbraw/zinc/37/85/19/572378519.db2.gz	RLAFJUIMGRYBGN-UHFFFAOYSA-N	0	0	168.192	0.922	10	30		ACEERN
C=CCNC(=O)N(C)C[C@H](C)O	308004143	572378622	/nfs/dbraw/zinc/37/86/22/572378622.db2.gz	CLVKLSDSMNTHBJ-ZETCQYMHSA-N	0	0	172.228	0.195	10	30		ACEERN
C=C[C@H](O)C[C@@H]1CCOC1	307181781	572378727	/nfs/dbraw/zinc/37/87/27/572378727.db2.gz	SEKHUYKXDLLBGU-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@H](O)CCN(C)C(C#N)C#N	308004202	572378733	/nfs/dbraw/zinc/37/87/33/572378733.db2.gz	COBCIRMFOCVYHF-ZETCQYMHSA-N	0	0	167.212	0.105	10	30		ACEERN
C#CCC(=O)N[C@H](C#C)C(C)C	300936395	572378754	/nfs/dbraw/zinc/37/87/54/572378754.db2.gz	OGLWXHYUMFRWHX-SECBINFHSA-N	0	0	163.220	0.784	10	30		ACEERN
C=CCN[C@](C)(C#N)CCCO	308003922	572378881	/nfs/dbraw/zinc/37/88/81/572378881.db2.gz	JXNMZVIXCBDXQH-VIFPVBQESA-N	0	0	168.240	0.817	10	30		ACEERN
C=C[C@H]1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	307176153	572378906	/nfs/dbraw/zinc/37/89/06/572378906.db2.gz	GYVGCZFQXPCTSQ-ABRLLLAPSA-N	0	0	154.209	0.550	10	30		ACEERN
CON=CC(=O)N1CCSCC1	308004113	572378934	/nfs/dbraw/zinc/37/89/34/572378934.db2.gz	DHMCNFYLCJMHGY-UHFFFAOYSA-N	0	0	188.252	0.194	10	30		ACEERN
C#C[C@](C)(CC)N1C[C@@H](O)CC1=O	307135854	572378943	/nfs/dbraw/zinc/37/89/43/572378943.db2.gz	RZPFJGPIGKUYJS-WCBMZHEXSA-N	0	0	181.235	0.382	10	30		ACEERN
CCN(CC#N)Cn1cnnc1	308005587	572379187	/nfs/dbraw/zinc/37/91/87/572379187.db2.gz	DBXPKVJRDXOOMT-UHFFFAOYSA-N	0	0	165.200	0.081	10	30		ACEERN
C#CC[C@]1(O)CCOC[C@@H]1C	300938416	572379605	/nfs/dbraw/zinc/37/96/05/572379605.db2.gz	DLAKWTCJPALVRY-IUCAKERBSA-N	0	0	154.209	0.797	10	30		ACEERN
CC(C)c1ncn(CCC=O)n1	308004654	572379335	/nfs/dbraw/zinc/37/93/35/572379335.db2.gz	CRZKLYVUBLZYFD-UHFFFAOYSA-N	0	0	167.212	0.991	10	30		ACEERN
C#CCN1CCC(C)(C)C1=O	307138223	572379396	/nfs/dbraw/zinc/37/93/96/572379396.db2.gz	ZFLCFTPWOQXPMD-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
C#CCc1cnco1	307111969	572379495	/nfs/dbraw/zinc/37/94/95/572379495.db2.gz	ORTMECQODATQBA-UHFFFAOYSA-N	0	0	107.112	0.850	10	30		ACEERN
C#CCNC(=S)N[C@H](C#C)CC	307199451	572379588	/nfs/dbraw/zinc/37/95/88/572379588.db2.gz	ZRQFITXCSPFXMV-MRVPVSSYSA-N	0	0	180.276	0.496	10	30		ACEERN
OCc1cc(O)cc(OC[C@@H]2CO2)c1	238676779	572379748	/nfs/dbraw/zinc/37/97/48/572379748.db2.gz	YPZFCMVPPNECLC-SNVBAGLBSA-N	0	0	196.202	0.662	10	30		ACEERN
C#CCn1cnc2c(c1=O)CCCC2	307105284	572379964	/nfs/dbraw/zinc/37/99/64/572379964.db2.gz	CYXVDAXYQPUKSJ-UHFFFAOYSA-N	0	0	188.230	0.755	10	30		ACEERN
C=CC[C@H](CO)NC(=S)NCC	308000992	572380023	/nfs/dbraw/zinc/38/00/23/572380023.db2.gz	ZMZCGQWXSNOMDI-SSDOTTSWSA-N	0	0	188.296	0.407	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)C=CC1=O	300988897	572380200	/nfs/dbraw/zinc/38/02/00/572380200.db2.gz	VGPUGFXDTBRTAN-MRVPVSSYSA-N	0	0	177.203	0.569	10	30		ACEERN
CC#CCOC(=O)[C@@H](C)OCC	308005492	572380230	/nfs/dbraw/zinc/38/02/30/572380230.db2.gz	GCQGVPKICLLAPM-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CC[C@]1(O)C[C@H](C)O[C@H]1C	307115635	572380247	/nfs/dbraw/zinc/38/02/47/572380247.db2.gz	DOPWKTDVSHKPCI-CIUDSAMLSA-N	0	0	154.209	0.938	10	30		ACEERN
CC#CCOC(=O)[C@H](C)OCC	308005493	572380591	/nfs/dbraw/zinc/38/05/91/572380591.db2.gz	GCQGVPKICLLAPM-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
OCc1cc(O)cc(OC[C@H]2CO2)c1	238676800	572380612	/nfs/dbraw/zinc/38/06/12/572380612.db2.gz	YPZFCMVPPNECLC-JTQLQIEISA-N	0	0	196.202	0.662	10	30		ACEERN
O=CCC[C@@H](C=O)CCCO	238675119	572380778	/nfs/dbraw/zinc/38/07/78/572380778.db2.gz	WTCMXWXMRDZKLF-MRVPVSSYSA-N	0	0	158.197	0.553	10	30		ACEERN
C=CC[C@@H](CO)NC(=S)NCC	308000993	572380857	/nfs/dbraw/zinc/38/08/57/572380857.db2.gz	ZMZCGQWXSNOMDI-ZETCQYMHSA-N	0	0	188.296	0.407	10	30		ACEERN
C#C[C@@H](C)N[S@](=O)CC	307105658	572381067	/nfs/dbraw/zinc/38/10/67/572381067.db2.gz	DDHFJZZKCYYJGP-HZGVNTEJSA-N	0	0	145.227	0.281	10	30		ACEERN
CC#CC(=O)N(C)[C@H](C)C(C)(C)O	307152797	572381134	/nfs/dbraw/zinc/38/11/34/572381134.db2.gz	ZBUCTBBGJWMGMP-MRVPVSSYSA-N	0	0	183.251	0.628	10	30		ACEERN
C=C[C@]1(C)OC[C@@H]([C@H](C)O)O1	307119007	572381233	/nfs/dbraw/zinc/38/12/33/572381233.db2.gz	RJOFHXITDUNXIE-BIIVOSGPSA-N	0	0	158.197	0.685	10	30		ACEERN
CC#Cc1ccnc(S(C)(=O)=O)n1	307170543	572381280	/nfs/dbraw/zinc/38/12/80/572381280.db2.gz	KRBZLHFUMXJOBC-UHFFFAOYSA-N	0	0	196.231	0.252	10	30		ACEERN
CC#CC[C@@H](C)[C@H]1OC(=O)N(C)[C@@H]1O	307142598	572381322	/nfs/dbraw/zinc/38/13/22/572381322.db2.gz	KHMLZBJQKBTERR-IWSPIJDZSA-N	0	0	197.234	0.805	10	30		ACEERN
CCCC(=O)/C=C/N(C)CC(N)=O	308005035	572381392	/nfs/dbraw/zinc/38/13/92/572381392.db2.gz	BTRGYZXKHXHISY-AATRIKPKSA-N	0	0	184.239	0.286	10	30		ACEERN
C#CCN1CC[C@H](C)CC1=O	307181436	572381409	/nfs/dbraw/zinc/38/14/09/572381409.db2.gz	RFHGAVYJXPVEJF-QMMMGPOBSA-N	0	0	151.209	0.878	10	30		ACEERN
CC[C@@H](C)ONC(=O)CCC=O	308000983	572381419	/nfs/dbraw/zinc/38/14/19/572381419.db2.gz	ZMCXPBVUKQNPIH-SSDOTTSWSA-N	0	0	173.212	0.812	10	30		ACEERN
O=C1C=CC=CC1=NO	394938345	572381552	/nfs/dbraw/zinc/38/15/52/572381552.db2.gz	CLSCWLIZGNIRBE-UHFFFAOYSA-N	0	0	123.111	0.512	10	30		ACEERN
OCc1cc(OC[C@H]2CO2)ccc1O	238676898	572381591	/nfs/dbraw/zinc/38/15/91/572381591.db2.gz	GLDAMFIVFQXUMM-VIFPVBQESA-N	0	0	196.202	0.662	10	30		ACEERN
CC[C@H](C)ONC(=O)CCC=O	308000984	572381723	/nfs/dbraw/zinc/38/17/23/572381723.db2.gz	ZMCXPBVUKQNPIH-ZETCQYMHSA-N	0	0	173.212	0.812	10	30		ACEERN
C=C(C)[C@@]1(O)CC[C@@H]1O	307137095	572381732	/nfs/dbraw/zinc/38/17/32/572381732.db2.gz	WHIGZWFKYLFSJE-BQBZGAKWSA-N	0	0	128.171	0.448	10	30		ACEERN
C#CCOC(=O)c1nscc1N	307144760	572381738	/nfs/dbraw/zinc/38/17/38/572381738.db2.gz	LVVZQELZOHBZRZ-UHFFFAOYSA-N	0	0	182.204	0.515	10	30		ACEERN
CN(CC#N)CCCCC(N)=O	308005448	572381883	/nfs/dbraw/zinc/38/18/83/572381883.db2.gz	LKAUNEOZKMOEQC-UHFFFAOYSA-N	0	0	169.228	0.097	10	30		ACEERN
C=C[C@@H]([NH2+][C@@](C)(CC)CO)C(=O)[O-]	300939543	572382322	/nfs/dbraw/zinc/38/23/22/572382322.db2.gz	DGQQOIKNFKWZRW-APPZFPTMSA-N	0	0	187.239	0.376	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@H]2CCO[C@H]21	307195560	572382165	/nfs/dbraw/zinc/38/21/65/572382165.db2.gz	RUPXQFRPGZHVLX-BWZBUEFSSA-N	0	0	167.208	0.324	10	30		ACEERN
C#CCN(CC#C)C(=O)C(C)C	308005361	572382197	/nfs/dbraw/zinc/38/21/97/572382197.db2.gz	CYRPANXHYULCJL-UHFFFAOYSA-N	0	0	163.220	0.737	10	30		ACEERN
C=CC[C@@H]1NC(=O)O[C@H]1CCCO	238678770	572382643	/nfs/dbraw/zinc/38/26/43/572382643.db2.gz	XZZZUFMVDYDZJP-YUMQZZPRSA-N	0	0	185.223	0.812	10	30		ACEERN
C=CCCOCC[C@@H]([NH3+])C(=O)[O-]	238680198	572384506	/nfs/dbraw/zinc/38/45/06/572384506.db2.gz	XETCNSOIJAKQMQ-SSDOTTSWSA-N	0	0	173.212	0.381	10	30		ACEERN
C#CCC(C#N)(C#N)CC#CC(=C)CO	238680423	572382870	/nfs/dbraw/zinc/38/28/70/572382870.db2.gz	AKLSRNAPLXGKDY-UHFFFAOYSA-N	0	0	198.225	0.985	10	30		ACEERN
C=CCOC(=O)[C@H](O)C(=C)Cl	238678140	572382991	/nfs/dbraw/zinc/38/29/91/572382991.db2.gz	NOXPYLASWJWUMO-ZCFIWIBFSA-N	0	0	176.599	0.829	10	30		ACEERN
O=CCC[C@H](C=O)CCCO	238680085	572383016	/nfs/dbraw/zinc/38/30/16/572383016.db2.gz	WTCMXWXMRDZKLF-QMMMGPOBSA-N	0	0	158.197	0.553	10	30		ACEERN
C#CCONC(=O)c1cc(N)cs1	307160254	572383030	/nfs/dbraw/zinc/38/30/30/572383030.db2.gz	VQGWVLKWMZLCIF-UHFFFAOYSA-N	0	0	196.231	0.625	10	30		ACEERN
C#CCONCc1noc(C)n1	308001431	572383070	/nfs/dbraw/zinc/38/30/70/572383070.db2.gz	ZRGAQWPOYLHTBQ-UHFFFAOYSA-N	0	0	167.168	0.032	10	30		ACEERN
C#CCOC(=O)N1C[C@H](O)CC[C@H]1C	307127591	572383149	/nfs/dbraw/zinc/38/31/49/572383149.db2.gz	WDRMGQBOFNKHCA-RKDXNWHRSA-N	0	0	197.234	0.601	10	30		ACEERN
C=CCC[C@@H](O)[C@@H]1COCCO1	83742006	572383478	/nfs/dbraw/zinc/38/34/78/572383478.db2.gz	PJFROWNJTFKTGB-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C[C@@H]1C[C@@H]2C[C@H]1[C@H](O)[C@H]2O	307176351	572386454	/nfs/dbraw/zinc/38/64/54/572386454.db2.gz	GYVGCZFQXPCTSQ-HXLXBVJFSA-N	0	0	154.209	0.550	10	30		ACEERN
C#C[C@@H](COC)NC(=O)C(F)F	308001463	572383654	/nfs/dbraw/zinc/38/36/54/572383654.db2.gz	ZSQPZKMZKHWFHY-YFKPBYRVSA-N	0	0	177.150	0.016	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](C)C[C@@H](O)C1	307126640	572383748	/nfs/dbraw/zinc/38/37/48/572383748.db2.gz	UWVPBRYJCAUEDG-DTWKUNHWSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCNC(=S)N[C@@H](C#C)CC	307199452	572383905	/nfs/dbraw/zinc/38/39/05/572383905.db2.gz	ZRQFITXCSPFXMV-QMMMGPOBSA-N	0	0	180.276	0.496	10	30		ACEERN
C=CC[C@@H]1NC(=O)O[C@@H]1CCCO	238682984	572384106	/nfs/dbraw/zinc/38/41/06/572384106.db2.gz	XZZZUFMVDYDZJP-JGVFFNPUSA-N	0	0	185.223	0.812	10	30		ACEERN
C=CCCC(=O)[C@H]1COCCO1	83741721	572384108	/nfs/dbraw/zinc/38/41/08/572384108.db2.gz	XAHQDMOBQGFUIZ-SECBINFHSA-N	0	0	170.208	0.937	10	30		ACEERN
C=CCNC(=S)NOCCOC	308001435	572384150	/nfs/dbraw/zinc/38/41/50/572384150.db2.gz	ZRZUIKYQJIHZIN-UHFFFAOYSA-N	0	0	190.268	0.215	10	30		ACEERN
CC#CC[C@@H](NCC)c1nc[nH]n1	83746825	572384185	/nfs/dbraw/zinc/38/41/85/572384185.db2.gz	BURDWGYTBOCVNB-MRVPVSSYSA-N	0	0	178.239	0.869	10	30		ACEERN
C=CCC[C@@H](O)[C@H]1COCCO1	83742010	572384234	/nfs/dbraw/zinc/38/42/34/572384234.db2.gz	PJFROWNJTFKTGB-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
CCC(CC)n1cnc(/C(N)=N/O)n1	87173998	572384383	/nfs/dbraw/zinc/38/43/83/572384383.db2.gz	IYLDYTJYIBPENO-UHFFFAOYSA-N	0	0	197.242	0.734	10	30		ACEERN
C#CCCS(=O)(=O)N(C)C1CC1	308001950	572384446	/nfs/dbraw/zinc/38/44/46/572384446.db2.gz	AKHNYSPNAZHNLP-UHFFFAOYSA-N	0	0	187.264	0.434	10	30		ACEERN
C=CC[C@H]1NC(=O)O[C@@H]1CCCO	238682970	572384473	/nfs/dbraw/zinc/38/44/73/572384473.db2.gz	XZZZUFMVDYDZJP-HTQZYQBOSA-N	0	0	185.223	0.812	10	30		ACEERN
C#C[C@H](O)[C@@H](CC)OC	307141425	572386440	/nfs/dbraw/zinc/38/64/40/572386440.db2.gz	IPGYSHUHPOWMTN-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
COC(=O)CN(C)[C@H](C)C#N	44290502	572384586	/nfs/dbraw/zinc/38/45/86/572384586.db2.gz	OXDUNGQGLCCHGO-ZCFIWIBFSA-N	0	0	156.185	0.003	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCC[C@@H]2C[C@@H]21	307135027	572384686	/nfs/dbraw/zinc/38/46/86/572384686.db2.gz	PMKZQPFHSCCNTN-WCABBAIRSA-N	0	0	193.246	0.853	10	30		ACEERN
C=CCCC(=O)[C@@H]1COCCO1	83741720	572387122	/nfs/dbraw/zinc/38/71/22/572387122.db2.gz	XAHQDMOBQGFUIZ-VIFPVBQESA-N	0	0	170.208	0.937	10	30		ACEERN
C=CCCC(=O)N1CCC[C@@H]1O	238682063	572384869	/nfs/dbraw/zinc/38/48/69/572384869.db2.gz	RQQRWTGIAHMZQH-VIFPVBQESA-N	0	0	169.224	0.893	10	30		ACEERN
C=CCNC(=O)c1nn(CC)cc1N	83745565	572387007	/nfs/dbraw/zinc/38/70/07/572387007.db2.gz	WPGZERSTPQLXGU-UHFFFAOYSA-N	0	0	194.238	0.401	10	30		ACEERN
C=C(C)CCONC(N)=O	307165876	572384960	/nfs/dbraw/zinc/38/49/60/572384960.db2.gz	NAQFIHKAJNCGEO-UHFFFAOYSA-N	0	0	144.174	0.553	10	30		ACEERN
C#CC(=O)N1CC2(CCC2(F)F)C1	307139625	572385231	/nfs/dbraw/zinc/38/52/31/572385231.db2.gz	ISKNQSNRPIOEOH-UHFFFAOYSA-N	0	0	185.173	0.877	10	30		ACEERN
C#C[C@H](COC)NC(=O)C(F)F	308001462	572385316	/nfs/dbraw/zinc/38/53/16/572385316.db2.gz	ZSQPZKMZKHWFHY-RXMQYKEDSA-N	0	0	177.150	0.016	10	30		ACEERN
C=C(CO)C[C@@]1(CO)CCCO1	238681927	572385330	/nfs/dbraw/zinc/38/53/30/572385330.db2.gz	PNSQWJPUQIHJBO-SECBINFHSA-N	0	0	172.224	0.467	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](O)C[C@@H](C)C1)C(=O)[O-]	307122295	572385412	/nfs/dbraw/zinc/38/54/12/572385412.db2.gz	LHWSPFHNAWNIBF-APPZFPTMSA-N	0	0	199.250	0.330	10	30		ACEERN
C=CC[C@H]1NC(=O)O[C@H]1CCCO	238678752	572385427	/nfs/dbraw/zinc/38/54/27/572385427.db2.gz	XZZZUFMVDYDZJP-SFYZADRCSA-N	0	0	185.223	0.812	10	30		ACEERN
C#CCONCc1ccncn1	308001526	572385448	/nfs/dbraw/zinc/38/54/48/572385448.db2.gz	ZTYGWIUKWFGBPH-UHFFFAOYSA-N	0	0	163.180	0.131	10	30		ACEERN
[NH3+]Cc1ccccc1OC[C@@H]1CO1	238687571	572386052	/nfs/dbraw/zinc/38/60/52/572386052.db2.gz	FEFUDCJTMPTCIO-VIFPVBQESA-N	0	0	179.219	0.923	10	30		ACEERN
CC[C@@H](O)CNN=C(C)COC	308002068	572386244	/nfs/dbraw/zinc/38/62/44/572386244.db2.gz	AOAVRBKLXQMISW-MRVPVSSYSA-N	0	0	174.244	0.369	10	30		ACEERN
C#CC[C@H](NCC)c1nc[nH]n1	83746784	572386279	/nfs/dbraw/zinc/38/62/79/572386279.db2.gz	PMNVEFMOMQBSNR-ZETCQYMHSA-N	0	0	164.212	0.479	10	30		ACEERN
CCNC(=O)CCC(C)=NO	256123001	572386343	/nfs/dbraw/zinc/38/63/43/572386343.db2.gz	CZJMSGKYOURGGI-UHFFFAOYSA-N	0	0	158.201	0.753	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CCCO1	307148400	572386368	/nfs/dbraw/zinc/38/63/68/572386368.db2.gz	PGTMPRPSSDXJTG-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
CCCCC(=O)OCC#CCO	238225762	572386399	/nfs/dbraw/zinc/38/63/99/572386399.db2.gz	GTSRREJGGCRBIK-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
C=CCN1C(=O)[C@@H](C)N(C)C1=S	307193570	572386559	/nfs/dbraw/zinc/38/65/59/572386559.db2.gz	OARJCLJTSJRYRN-ZCFIWIBFSA-N	0	0	184.264	0.620	10	30		ACEERN
CC#CC(=O)O[C@H]1CCCC[C@@H]1O	307107857	572386583	/nfs/dbraw/zinc/38/65/83/572386583.db2.gz	GEBZAGLWOKXHIT-IUCAKERBSA-N	0	0	182.219	0.856	10	30		ACEERN
C#CC(=O)Nc1cn(C)nc1CC	307134739	572386606	/nfs/dbraw/zinc/38/66/06/572386606.db2.gz	ACXUGOCFVZALPT-UHFFFAOYSA-N	0	0	177.207	0.554	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1cnoc1	307180243	572386682	/nfs/dbraw/zinc/38/66/82/572386682.db2.gz	LGUZFUFFLROWBG-MRVPVSSYSA-N	0	0	178.191	0.816	10	30		ACEERN
C=C[C@@H](O)C[C@H]1CCOC1	307181778	572386661	/nfs/dbraw/zinc/38/66/61/572386661.db2.gz	SEKHUYKXDLLBGU-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
N#CCC(=O)N1CCC[C@@H]1CCCO	52763697	572386701	/nfs/dbraw/zinc/38/67/01/572386701.db2.gz	ZNCMRVCUSSEFIF-SECBINFHSA-N	0	0	196.250	0.664	10	30		ACEERN
COC(=O)CN(C)[C@@H](C)C#N	44290498	572386774	/nfs/dbraw/zinc/38/67/74/572386774.db2.gz	OXDUNGQGLCCHGO-LURJTMIESA-N	0	0	156.185	0.003	10	30		ACEERN
C=CCC[C@H](O)c1c[nH]nc1N	83747371	572386831	/nfs/dbraw/zinc/38/68/31/572386831.db2.gz	WFZWQQLYPPCZQT-ZETCQYMHSA-N	0	0	167.212	0.992	10	30		ACEERN
CC[C@H](O)CNN=C(C)COC	308002070	572386863	/nfs/dbraw/zinc/38/68/63/572386863.db2.gz	AOAVRBKLXQMISW-QMMMGPOBSA-N	0	0	174.244	0.369	10	30		ACEERN
C#CC(=O)N(C)C1CCOCC1	307182224	572386888	/nfs/dbraw/zinc/38/68/88/572386888.db2.gz	NRPPQRLYLNMWSP-UHFFFAOYSA-N	0	0	167.208	0.257	10	30		ACEERN
C=CCNC(=O)c1c(N)cnn1CC	83745446	572387085	/nfs/dbraw/zinc/38/70/85/572387085.db2.gz	QJMDWVYGQUYGKU-UHFFFAOYSA-N	0	0	194.238	0.401	10	30		ACEERN
C=CCC[C@H](O)[C@H]1COCCO1	83742008	572387105	/nfs/dbraw/zinc/38/71/05/572387105.db2.gz	PJFROWNJTFKTGB-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
C=CCCC[C@]1(CO)COC(=O)N1	238691897	572387667	/nfs/dbraw/zinc/38/76/67/572387667.db2.gz	FSRZCYZOGIWGMY-VIFPVBQESA-N	0	0	185.223	0.814	10	30		ACEERN
C#CC[C@H]1OC(C)(C)O[C@@H](C)[C@H]1O	307145743	572387759	/nfs/dbraw/zinc/38/77/59/572387759.db2.gz	MQFCQULIEOTLAK-DJLDLDEBSA-N	0	0	184.235	0.911	10	30		ACEERN
O=C[C@@H](O)c1ccccc1[C@H](O)C=O	238692052	572387840	/nfs/dbraw/zinc/38/78/40/572387840.db2.gz	RQPCZCUQGGYCRI-NXEZZACHSA-N	0	0	194.186	0.151	10	30		ACEERN
C#CCC[C@H](O)[C@@H]1[C@H]2COC[C@H]21	307144510	572387857	/nfs/dbraw/zinc/38/78/57/572387857.db2.gz	AIVBAZGLOPOBCW-QCLAVDOMSA-N	0	0	166.220	0.653	10	30		ACEERN
CC#C[C@@H](O)[C@H]1CCCOC1	307168234	572387951	/nfs/dbraw/zinc/38/79/51/572387951.db2.gz	UNJOXOQCDSICBA-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
CC(C)N(C)S(=O)(=O)CC#N	44298856	572388040	/nfs/dbraw/zinc/38/80/40/572388040.db2.gz	LGXPSUZZKFTSQJ-UHFFFAOYSA-N	0	0	176.241	0.180	10	30		ACEERN
COCOc1ccccc1/C(N)=N/O	83749025	572388696	/nfs/dbraw/zinc/38/86/96/572388696.db2.gz	WZLNGBGSXSTFOB-UHFFFAOYSA-N	0	0	196.206	0.764	10	30		ACEERN
OCCN(CCO)N=C1CCCC1	238693087	572388079	/nfs/dbraw/zinc/38/80/79/572388079.db2.gz	FFRLQGPNLBLJQO-UHFFFAOYSA-N	0	0	186.255	0.203	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@H]1O[C@@H]1C	307127049	572388123	/nfs/dbraw/zinc/38/81/23/572388123.db2.gz	DEKJZYWBQYXDCR-YWIQKCBGSA-N	0	0	142.198	0.957	10	30		ACEERN
O=C[C@@H](O)C[C@H](O)C1CCCCC1	238691962	572388150	/nfs/dbraw/zinc/38/81/50/572388150.db2.gz	LTPGPUYBKDCMMM-UWVGGRQHSA-N	0	0	186.251	0.878	10	30		ACEERN
C#CC[C@]1(O)CCOC[C@H]1C	300938408	572388215	/nfs/dbraw/zinc/38/82/15/572388215.db2.gz	DLAKWTCJPALVRY-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCNc1cnn(C)c1	68989773	572388571	/nfs/dbraw/zinc/38/85/71/572388571.db2.gz	XEIMPURWGRDLPS-UHFFFAOYSA-N	0	0	135.170	0.465	10	30		ACEERN
COCOc1cccc(/C(N)=N/O)c1	83749022	572388613	/nfs/dbraw/zinc/38/86/13/572388613.db2.gz	NAHBQYBJQRXAHK-UHFFFAOYSA-N	0	0	196.206	0.764	10	30		ACEERN
C#C[C@@H](NC)c1cc(OC)n(C)n1	300973317	572388629	/nfs/dbraw/zinc/38/86/29/572388629.db2.gz	QBNRFSLWDVCLCN-SSDOTTSWSA-N	0	0	179.223	0.322	10	30		ACEERN
C#CCN1CC(OC(F)F)C1	307127654	572388880	/nfs/dbraw/zinc/38/88/80/572388880.db2.gz	WKIKISJIXUDBPB-UHFFFAOYSA-N	0	0	161.151	0.543	10	30		ACEERN
C=C[C@]1(C)OC[C@H]([C@H](C)O)O1	307119008	572388987	/nfs/dbraw/zinc/38/89/87/572388987.db2.gz	RJOFHXITDUNXIE-XLPZGREQSA-N	0	0	158.197	0.685	10	30		ACEERN
C#C/C=C/n1cc(C)c(=O)[nH]c1=O	307108527	572389044	/nfs/dbraw/zinc/38/90/44/572389044.db2.gz	MDQPGFQQSKFZPS-SNAWJCMRSA-N	0	0	176.175	0.361	10	30		ACEERN
C#CCC(=O)N1CCC[C@H]1C(=O)OC	234537556	572389265	/nfs/dbraw/zinc/38/92/65/572389265.db2.gz	ZKULWGQQINWXAQ-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
N#CCNC[C@H](O)c1cccc(O)c1	238683976	572389294	/nfs/dbraw/zinc/38/92/94/572389294.db2.gz	XCSNPFMNJRUDFX-JTQLQIEISA-N	0	0	192.218	0.539	10	30		ACEERN
C#C[C@H](O)[C@@H](C=C)[C@@H]1COC(C)(C)O1	307105216	572389330	/nfs/dbraw/zinc/38/93/30/572389330.db2.gz	CTULELIBTADTPO-UTLUCORTSA-N	0	0	196.246	0.934	10	30		ACEERN
C=C[C@@H](CO)[C@H](O)c1ccccn1	238700800	572389354	/nfs/dbraw/zinc/38/93/54/572389354.db2.gz	SPIDLRLWZLWZQX-WPRPVWTQSA-N	0	0	179.219	0.910	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](O)[C@H]1C	307132949	572389376	/nfs/dbraw/zinc/38/93/76/572389376.db2.gz	MCULYUGQIVLKJJ-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C=C1CN2CCC[C@@H](C2)[N@H+]1CC(=O)[O-]	307167829	572389514	/nfs/dbraw/zinc/38/95/14/572389514.db2.gz	SQUWKTAAVXYCOW-VIFPVBQESA-N	0	0	196.250	0.365	10	30		ACEERN
C#CCNC(=O)CCCC[C@@H](O)C=C	238701256	572389508	/nfs/dbraw/zinc/38/95/08/572389508.db2.gz	BKWNRCRQTRTOIK-JTQLQIEISA-N	0	0	195.262	0.843	10	30		ACEERN
C=CCONC1CC1	307129498	572396899	/nfs/dbraw/zinc/39/68/99/572396899.db2.gz	JYLRNDMAIASPMV-UHFFFAOYSA-N	0	0	113.160	0.856	10	30		ACEERN
C#CCCNC(=O)c1cc[nH]c1	307145271	572389530	/nfs/dbraw/zinc/38/95/30/572389530.db2.gz	MJNBQLGPGLCDCD-UHFFFAOYSA-N	0	0	162.192	0.768	10	30		ACEERN
CON(C)C(=O)C#CBr	307109268	572389568	/nfs/dbraw/zinc/38/95/68/572389568.db2.gz	BIFNQUBVBHUMCU-UHFFFAOYSA-N	0	0	192.012	0.362	10	30		ACEERN
[N-]=[N+]=Nc1ncc(CC(=O)CO)cn1	238685235	572389607	/nfs/dbraw/zinc/38/96/07/572389607.db2.gz	WFDGADQVQITLQZ-UHFFFAOYSA-N	0	0	193.166	0.522	10	30		ACEERN
CCOCN1CCC[C@H](C=O)C1	83756542	572389631	/nfs/dbraw/zinc/38/96/31/572389631.db2.gz	GGFJSKZQWQJILH-VIFPVBQESA-N	0	0	171.240	0.891	10	30		ACEERN
CC#CC[C@@H]1O[C@@H]1CO	307179413	572389633	/nfs/dbraw/zinc/38/96/33/572389633.db2.gz	LYPDWXZUTJEERT-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C#CC(=O)Oc1ccccc1CCO	238683796	572389642	/nfs/dbraw/zinc/38/96/42/572389642.db2.gz	DWBJWGBFKRJVJY-UHFFFAOYSA-N	0	0	190.198	0.760	10	30		ACEERN
C#CCONC(=O)c1cccn1C	307113390	572389767	/nfs/dbraw/zinc/38/97/67/572389767.db2.gz	ANINUWFHTPXLTO-UHFFFAOYSA-N	0	0	178.191	0.320	10	30		ACEERN
COC(=O)/C=C/C=C\[C@@H](O)[C@@]1(C)CO1	206788070	572389801	/nfs/dbraw/zinc/38/98/01/572389801.db2.gz	NSXCNTYGBCRSPS-ZSQWPELOSA-N	0	0	198.218	0.422	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](O)[C@H]1C	307154178	572389806	/nfs/dbraw/zinc/38/98/06/572389806.db2.gz	KKBQMRDLQJEVIV-IWSPIJDZSA-N	0	0	199.250	0.471	10	30		ACEERN
C#CC[C@]1(O)C[C@@H](C)O[C@H]1C	307115637	572389892	/nfs/dbraw/zinc/38/98/92/572389892.db2.gz	DOPWKTDVSHKPCI-VGMNWLOBSA-N	0	0	154.209	0.938	10	30		ACEERN
C#C[C@H](O)C1(OC)CCCC1	307186909	572389909	/nfs/dbraw/zinc/38/99/09/572389909.db2.gz	NTJVBRLSDKLCPH-QMMMGPOBSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CCSCCC(N)=O	307132008	572389962	/nfs/dbraw/zinc/38/99/62/572389962.db2.gz	HDUHWIKYUGXPAJ-UHFFFAOYSA-N	0	0	143.211	0.228	10	30		ACEERN
C=CCC(=O)N[C@H]1CCC(=O)N[C@H]1C	307130212	572389972	/nfs/dbraw/zinc/38/99/72/572389972.db2.gz	FMWRMEJDIPVQSE-YUMQZZPRSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C1[C@@H](O)O[C@@H]2CCC(C)=C[C@]12O	307118502	572390004	/nfs/dbraw/zinc/39/00/04/572390004.db2.gz	QTLIWIQACOUUKY-UTLUCORTSA-N	0	0	182.219	0.731	10	30		ACEERN
CCOCN1CCC(C=O)CC1	83756546	572389932	/nfs/dbraw/zinc/38/99/32/572389932.db2.gz	UCEJMSGZPLAKHO-UHFFFAOYSA-N	0	0	171.240	0.891	10	30		ACEERN
C=CCN(CCNC(=O)CC)C(C)=O	242837196	572390042	/nfs/dbraw/zinc/39/00/42/572390042.db2.gz	FTVKRENDUMDFFV-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
O=CCNc1ccccc1CCO	238683740	572390325	/nfs/dbraw/zinc/39/03/25/572390325.db2.gz	UPUALQVQVQRFHA-UHFFFAOYSA-N	0	0	179.219	0.832	10	30		ACEERN
CCOCN1CCC[C@@H](C=O)C1	83756543	572391754	/nfs/dbraw/zinc/39/17/54/572391754.db2.gz	GGFJSKZQWQJILH-SECBINFHSA-N	0	0	171.240	0.891	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1C[C@@H]1C	307188502	572390781	/nfs/dbraw/zinc/39/07/81/572390781.db2.gz	BMEYBYNWXXGRDR-JGVFFNPUSA-N	0	0	166.224	0.717	10	30		ACEERN
CC[C@@H](C#N)NCC1(C)COC1	87197473	572390999	/nfs/dbraw/zinc/39/09/99/572390999.db2.gz	RQSOWOJMGZLJPM-QMMMGPOBSA-N	0	0	168.240	0.915	10	30		ACEERN
CC/C=C/C(=O)OCC(N)=NO	308007888	572392883	/nfs/dbraw/zinc/39/28/83/572392883.db2.gz	IYMXSFPDHNTLRJ-ONEGZZNKSA-N	0	0	172.184	0.242	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@@H]1CCCO1	307202209	572391203	/nfs/dbraw/zinc/39/12/03/572391203.db2.gz	FNVQTLRKMKHIJA-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
COC[C@@H](C#N)SCC(=O)OC	308007401	572391234	/nfs/dbraw/zinc/39/12/34/572391234.db2.gz	IFWVEHAGICXXMI-ZCFIWIBFSA-N	0	0	189.236	0.431	10	30		ACEERN
COC[C@@H](C#N)Sc1cn[nH]n1	308007967	572391336	/nfs/dbraw/zinc/39/13/36/572391336.db2.gz	JGGHDBXSIRHKAX-RXMQYKEDSA-N	0	0	184.224	0.435	10	30		ACEERN
C#C[C@@H](NC(=O)CC)[C@H]1CCOC1	307281309	572391562	/nfs/dbraw/zinc/39/15/62/572391562.db2.gz	FVBIKDCWFXGGPZ-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
COCOc1ccc(/C(N)=N/O)cc1	83749024	572391631	/nfs/dbraw/zinc/39/16/31/572391631.db2.gz	RIMVYUFLXDMBTB-UHFFFAOYSA-N	0	0	196.206	0.764	10	30		ACEERN
C/C=C\C(=O)N[C@H](C#N)C1CC1	308007137	572391648	/nfs/dbraw/zinc/39/16/48/572391648.db2.gz	DOPIHYHWBPGLCX-YAJNLLPGSA-N	0	0	164.208	0.981	10	30		ACEERN
CC[C@H](C#N)NCC1(C)COC1	87197474	572391718	/nfs/dbraw/zinc/39/17/18/572391718.db2.gz	RQSOWOJMGZLJPM-MRVPVSSYSA-N	0	0	168.240	0.915	10	30		ACEERN
C#CCCNC(=O)[C@H](CC)OC	308007646	572391723	/nfs/dbraw/zinc/39/17/23/572391723.db2.gz	DVISUFUZWFVTKX-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
CCCOC(=O)C[C@H]1O[C@@H]1CO	238228471	572391816	/nfs/dbraw/zinc/39/18/16/572391816.db2.gz	IWVPFAACBDAEIX-RNFRBKRXSA-N	0	0	174.196	0.089	10	30		ACEERN
C=C[C@H](C)[C@](C)(O)[C@H](C)O	307201041	572391824	/nfs/dbraw/zinc/39/18/24/572391824.db2.gz	DRAYZQVMADCPOS-FXQIFTODSA-N	0	0	144.214	0.940	10	30		ACEERN
CC#C[C@](C)(O)COCC	307288748	572392946	/nfs/dbraw/zinc/39/29/46/572392946.db2.gz	DEQBQBDLFSIOPE-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CCCOC(=O)C[C@H]1O[C@@H]1C=O	238228460	572391950	/nfs/dbraw/zinc/39/19/50/572391950.db2.gz	KPOHUAABUGUWOC-RNFRBKRXSA-N	0	0	172.180	0.296	10	30		ACEERN
COCCON=C[C@@H]1CCOC1	308006774	572392951	/nfs/dbraw/zinc/39/29/51/572392951.db2.gz	HJIKUXDWSPEVOU-QMMMGPOBSA-N	0	0	173.212	0.672	10	30		ACEERN
C#CCOC(=O)NCC(=O)OCCC	238227651	572392244	/nfs/dbraw/zinc/39/22/44/572392244.db2.gz	URCGMMLEUCLLGP-UHFFFAOYSA-N	0	0	199.206	0.299	10	30		ACEERN
C[C@](O)(C(=O)OCC#N)C1CC1	308007247	572392278	/nfs/dbraw/zinc/39/22/78/572392278.db2.gz	DSMMTYHGRJPDFC-MRVPVSSYSA-N	0	0	169.180	0.214	10	30		ACEERN
C=C1C[C@@H](O)O[C@H](C)[C@H]1OC(C)=O	307225883	572392321	/nfs/dbraw/zinc/39/23/21/572392321.db2.gz	UXRROPDNXRMNTP-YEPSODPASA-N	0	0	186.207	0.602	10	30		ACEERN
C=CCOC(=O)N1CCCNC(=O)C1	83747861	572392481	/nfs/dbraw/zinc/39/24/81/572392481.db2.gz	TXNQNQXKJCGMAB-UHFFFAOYSA-N	0	0	198.222	0.131	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cnc(N)cn1	307221621	572392591	/nfs/dbraw/zinc/39/25/91/572392591.db2.gz	PWBDJINTRGEJLM-ZCFIWIBFSA-N	0	0	192.222	0.363	10	30		ACEERN
CCCOC(=O)C[C@H]1O[C@H]1CO	238228501	572392608	/nfs/dbraw/zinc/39/26/08/572392608.db2.gz	IWVPFAACBDAEIX-RQJHMYQMSA-N	0	0	174.196	0.089	10	30		ACEERN
CC(C)C[C@H](O)C(=O)OCC#N	308006883	572392837	/nfs/dbraw/zinc/39/28/37/572392837.db2.gz	MNEDRABFFIGNFR-ZETCQYMHSA-N	0	0	171.196	0.460	10	30		ACEERN
C#CCn1nc(CCC)oc1=O	307267871	572392840	/nfs/dbraw/zinc/39/28/40/572392840.db2.gz	FLXNQWQVOSRFGZ-UHFFFAOYSA-N	0	0	166.180	0.422	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H](OC)C1	307286894	572394242	/nfs/dbraw/zinc/39/42/42/572394242.db2.gz	SKENFUPKXWKASX-OCAPTIKFSA-N	0	0	182.223	0.096	10	30		ACEERN
NC(=NO)C(=NO)c1ccccc1	308006684	572393043	/nfs/dbraw/zinc/39/30/43/572393043.db2.gz	CEKSRLRNZDOOPX-UHFFFAOYSA-N	0	0	179.179	0.611	10	30		ACEERN
C=C(C[NH+](C)C)C(=O)N(C)CC	308007384	572393195	/nfs/dbraw/zinc/39/31/95/572393195.db2.gz	IBYLVBSXUURCRC-UHFFFAOYSA-N	0	0	170.256	0.583	10	30		ACEERN
CCCOC(=O)C[C@@H]1O[C@@H]1CO	238228202	572393227	/nfs/dbraw/zinc/39/32/27/572393227.db2.gz	IWVPFAACBDAEIX-NKWVEPMBSA-N	0	0	174.196	0.089	10	30		ACEERN
CCN(C(C)=O)C(=CN)C(C)=O	238228299	572393232	/nfs/dbraw/zinc/39/32/32/572393232.db2.gz	IFBVVUXGXCTLOV-VMPITWQZSA-N	0	0	170.212	0.244	10	30		ACEERN
COC[C@H](C#N)SCC(=O)OC	308007400	572393361	/nfs/dbraw/zinc/39/33/61/572393361.db2.gz	IFWVEHAGICXXMI-LURJTMIESA-N	0	0	189.236	0.431	10	30		ACEERN
CC#CCC(=O)CN1CCOCC1	307271072	572393446	/nfs/dbraw/zinc/39/34/46/572393446.db2.gz	QVMAWLQFWCIOJU-UHFFFAOYSA-N	0	0	181.235	0.301	10	30		ACEERN
C=CC(=O)C=C(N)CCC(=O)OC	308007500	572393541	/nfs/dbraw/zinc/39/35/41/572393541.db2.gz	CWTFQAXYFXMMQR-SREVYHEPSA-N	0	0	183.207	0.537	10	30		ACEERN
C[C@@](O)(C(=O)OCC#N)C1CC1	308007249	572394530	/nfs/dbraw/zinc/39/45/30/572394530.db2.gz	DSMMTYHGRJPDFC-QMMMGPOBSA-N	0	0	169.180	0.214	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)NC	308007306	572393786	/nfs/dbraw/zinc/39/37/86/572393786.db2.gz	MZDUMBXSZMQQRZ-ZETCQYMHSA-N	0	0	172.228	0.507	10	30		ACEERN
C/C=C\C(=O)N[C@@H](C#N)C1CC1	308007135	572393830	/nfs/dbraw/zinc/39/38/30/572393830.db2.gz	DOPIHYHWBPGLCX-KZUAUGPASA-N	0	0	164.208	0.981	10	30		ACEERN
O=C([O-])C(C[NH+]1CCCCC1)=NO	308007786	572393906	/nfs/dbraw/zinc/39/39/06/572393906.db2.gz	GDNCKDTXUUCHFM-UHFFFAOYSA-N	0	0	186.211	0.387	10	30		ACEERN
COC[C@H](C#N)Sc1cn[nH]n1	308007969	572393922	/nfs/dbraw/zinc/39/39/22/572393922.db2.gz	JGGHDBXSIRHKAX-YFKPBYRVSA-N	0	0	184.224	0.435	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)C1([NH3+])CCC1	307269581	572394132	/nfs/dbraw/zinc/39/41/32/572394132.db2.gz	HAXVRUIGMOCETH-SNVBAGLBSA-N	0	0	194.278	0.786	10	30		ACEERN
CCC1(CC)O[C@@H](CO)[C@H](C=O)O1	238229366	572394483	/nfs/dbraw/zinc/39/44/83/572394483.db2.gz	PLXRKYMZJWCKLY-YUMQZZPRSA-N	0	0	188.223	0.478	10	30		ACEERN
CC(C)C[C@@H](O)C(=O)OCC#N	308006881	572394263	/nfs/dbraw/zinc/39/42/63/572394263.db2.gz	MNEDRABFFIGNFR-SSDOTTSWSA-N	0	0	171.196	0.460	10	30		ACEERN
C#CCCNC(=O)[C@@H](CC)OC	308007644	572394501	/nfs/dbraw/zinc/39/45/01/572394501.db2.gz	DVISUFUZWFVTKX-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CCC1(CC)O[C@@H](C=O)[C@@H](CO)O1	238229678	572394566	/nfs/dbraw/zinc/39/45/66/572394566.db2.gz	PLXRKYMZJWCKLY-JGVFFNPUSA-N	0	0	188.223	0.478	10	30		ACEERN
CCC1(CC)OC[C@H]([C@H](O)C=O)O1	238229249	572395163	/nfs/dbraw/zinc/39/51/63/572395163.db2.gz	VWJBEZXZBPFGOY-HTQZYQBOSA-N	0	0	188.223	0.478	10	30		ACEERN
CCCNC(=O)C#CC(=O)NCCC	238229528	572394944	/nfs/dbraw/zinc/39/49/44/572394944.db2.gz	VWKDDYCHTDXHAC-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
C=C1CCCC[C@@H]1NN	307192934	572395099	/nfs/dbraw/zinc/39/50/99/572395099.db2.gz	DUXNLXVCUSSXAX-ZETCQYMHSA-N	0	0	126.203	0.949	10	30		ACEERN
CCC1(CC)OC[C@H]([C@@H](O)C=O)O1	238229230	572395110	/nfs/dbraw/zinc/39/51/10/572395110.db2.gz	VWJBEZXZBPFGOY-JGVFFNPUSA-N	0	0	188.223	0.478	10	30		ACEERN
CC#C[C@@H](O)c1cn(C(C)C)nn1	307269325	572395114	/nfs/dbraw/zinc/39/51/14/572395114.db2.gz	MTAYMIFKYZAOOR-SECBINFHSA-N	0	0	179.223	0.916	10	30		ACEERN
C=C(COC)[C@@]1(O)CCOC1	307116309	572395129	/nfs/dbraw/zinc/39/51/29/572395129.db2.gz	ONKQBQUPKYISLG-MRVPVSSYSA-N	0	0	158.197	0.340	10	30		ACEERN
CCC1(CC)OC[C@@H]([C@@H](O)C=O)O1	238229124	572395205	/nfs/dbraw/zinc/39/52/05/572395205.db2.gz	VWJBEZXZBPFGOY-YUMQZZPRSA-N	0	0	188.223	0.478	10	30		ACEERN
CCC1(CC)O[C@H](C=O)[C@@H](CO)O1	238229669	572395565	/nfs/dbraw/zinc/39/55/65/572395565.db2.gz	PLXRKYMZJWCKLY-HTQZYQBOSA-N	0	0	188.223	0.478	10	30		ACEERN
C=C1CCN(C[C@@H]2C[NH2+]CCO2)CC1	307171014	572395983	/nfs/dbraw/zinc/39/59/83/572395983.db2.gz	BNRCNEASUGFZAI-NSHDSACASA-N	0	0	196.294	0.627	10	30		ACEERN
CCC1(CC)OC[C@@H]([C@H](O)C=O)O1	238229143	572396436	/nfs/dbraw/zinc/39/64/36/572396436.db2.gz	VWJBEZXZBPFGOY-SFYZADRCSA-N	0	0	188.223	0.478	10	30		ACEERN
C=CCC(=O)N[C@@H]1CCC(=O)N[C@@H]1C	307130209	572398323	/nfs/dbraw/zinc/39/83/23/572398323.db2.gz	FMWRMEJDIPVQSE-HTQZYQBOSA-N	0	0	196.250	0.346	10	30		ACEERN
C#CCC(=O)N[C@@H](C#C)C(C)C	300936398	572397610	/nfs/dbraw/zinc/39/76/10/572397610.db2.gz	OGLWXHYUMFRWHX-VIFPVBQESA-N	0	0	163.220	0.784	10	30		ACEERN
CCC1(CC)O[C@H](C=O)[C@H](CO)O1	238229345	572397848	/nfs/dbraw/zinc/39/78/48/572397848.db2.gz	PLXRKYMZJWCKLY-SFYZADRCSA-N	0	0	188.223	0.478	10	30		ACEERN
C=C(COC)[C@@]1(O)CCOC[C@H]1C	307231317	572398115	/nfs/dbraw/zinc/39/81/15/572398115.db2.gz	LDFCAAOORXHRPQ-ZJUUUORDSA-N	0	0	186.251	0.977	10	30		ACEERN
C=CSC[C@@H](CO)OC[C@@H]1CO1	238702730	572398217	/nfs/dbraw/zinc/39/82/17/572398217.db2.gz	IKQGQGIXWBSVQV-HTQZYQBOSA-N	0	0	190.264	0.639	10	30		ACEERN
C=CCOC[C@@H](CO)ON=O	238702567	572398308	/nfs/dbraw/zinc/39/83/08/572398308.db2.gz	AUZMYSRSMXYUGD-ZCFIWIBFSA-N	0	0	161.157	0.248	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C/C	308010769	572398334	/nfs/dbraw/zinc/39/83/34/572398334.db2.gz	FXXKJECSRJDXSI-YZCDNWJKSA-N	0	0	169.224	0.616	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C/C	308010763	572398435	/nfs/dbraw/zinc/39/84/35/572398435.db2.gz	FXXKJECSRJDXSI-JQTRYQTASA-N	0	0	169.224	0.616	10	30		ACEERN
C#C[C@@H](O)[C@@]1(C)CCCCO1	307267645	572398455	/nfs/dbraw/zinc/39/84/55/572398455.db2.gz	DUGKDGGQVAONPH-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=CSC[C@@H](CO)OC[C@H]1CO1	238702747	572398496	/nfs/dbraw/zinc/39/84/96/572398496.db2.gz	IKQGQGIXWBSVQV-SFYZADRCSA-N	0	0	190.264	0.639	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C\C	308010765	572398546	/nfs/dbraw/zinc/39/85/46/572398546.db2.gz	FXXKJECSRJDXSI-RZAAKKIOSA-N	0	0	169.224	0.616	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C\C	308010761	572398726	/nfs/dbraw/zinc/39/87/26/572398726.db2.gz	FXXKJECSRJDXSI-HORMHSFOSA-N	0	0	169.224	0.616	10	30		ACEERN
C#CC(=O)NO[C@@H](C)CC	307194817	572398820	/nfs/dbraw/zinc/39/88/20/572398820.db2.gz	QHNQXGOROAAKSP-LURJTMIESA-N	0	0	141.170	0.466	10	30		ACEERN
N/C(=N\O)Nc1ccc2c(c1)OCO2	52833557	572398852	/nfs/dbraw/zinc/39/88/52/572398852.db2.gz	ZHNGNVYNWCQJKS-UHFFFAOYSA-N	0	0	195.178	0.531	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C[C@@H](OC)O1	307220667	572398859	/nfs/dbraw/zinc/39/88/59/572398859.db2.gz	OZSGDCICTJSHCK-RNJXMRFFSA-N	0	0	158.197	0.685	10	30		ACEERN
C#CCNC1(C(=O)OC)CC(C)C1	234540986	572399082	/nfs/dbraw/zinc/39/90/82/572399082.db2.gz	GFAZJTYCTVAPLE-UHFFFAOYSA-N	0	0	181.235	0.551	10	30		ACEERN
COc1ccccc1N(C)/C(N)=N/O	52834153	572399143	/nfs/dbraw/zinc/39/91/43/572399143.db2.gz	UAGGKZOLDOKNDB-UHFFFAOYSA-N	0	0	195.222	0.835	10	30		ACEERN
CC[C@H](O)C(=O)NC[C@@H](C)C#N	308013470	572401408	/nfs/dbraw/zinc/40/14/08/572401408.db2.gz	ODRZZFPZZFQWTL-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
CCCOC(=O)C(C#N)=C(C)O	238231263	572399416	/nfs/dbraw/zinc/39/94/16/572399416.db2.gz	ZEGXZWMRIVHZDK-SSDOTTSWSA-N	0	0	169.180	0.668	10	30		ACEERN
ON=C1CCN(c2cccnn2)CC1	52815812	572399904	/nfs/dbraw/zinc/39/99/04/572399904.db2.gz	SEVKGUAAJULSIJ-UHFFFAOYSA-N	0	0	192.222	0.907	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)NCCF	308013057	572399991	/nfs/dbraw/zinc/39/99/91/572399991.db2.gz	QBHNDHJEANEPJS-LURJTMIESA-N	0	0	194.231	0.177	10	30		ACEERN
CC[C@H](C#N)S(=O)(=O)NCCF	308013067	572400063	/nfs/dbraw/zinc/40/00/63/572400063.db2.gz	QBHNDHJEANEPJS-ZCFIWIBFSA-N	0	0	194.231	0.177	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@H](C)CO	308014647	572400331	/nfs/dbraw/zinc/40/03/31/572400331.db2.gz	GWSYYQGKFKMZKC-IUCAKERBSA-N	0	0	170.256	0.849	10	30		ACEERN
C#C[C@@H](O)C[C@H]1CCOC1	307228539	572400349	/nfs/dbraw/zinc/40/03/49/572400349.db2.gz	IULQZVWKGKABMN-HTQZYQBOSA-N	0	0	140.182	0.407	10	30		ACEERN
CN(Cc1cscn1)/C(N)=N/O	52834050	572400361	/nfs/dbraw/zinc/40/03/61/572400361.db2.gz	ZFBQQPUIKMZJMW-UHFFFAOYSA-N	0	0	186.240	0.279	10	30		ACEERN
C#CCNC(=O)[C@@H](C)C(F)(F)F	307265826	572400378	/nfs/dbraw/zinc/40/03/78/572400378.db2.gz	GGRGSVJAYACUCU-RXMQYKEDSA-N	0	0	179.141	0.934	10	30		ACEERN
C=CCCC(=O)N1C[C@H](O)CO1	308013484	572400391	/nfs/dbraw/zinc/40/03/91/572400391.db2.gz	QGEPFCVXRCFFES-ZETCQYMHSA-N	0	0	171.196	0.087	10	30		ACEERN
CC#C[C@]1(O)CCCOCC1	307243558	572400508	/nfs/dbraw/zinc/40/05/08/572400508.db2.gz	SYDSNSRSPPDMDT-VIFPVBQESA-N	0	0	154.209	0.941	10	30		ACEERN
C#C[C@@](C)(CCC)OC(=O)NC(N)=O	238231191	572400636	/nfs/dbraw/zinc/40/06/36/572400636.db2.gz	UMMWDKAYJIFIJA-VIFPVBQESA-N	0	0	198.222	0.983	10	30		ACEERN
CC[C@@H](O)C(=O)NC[C@H](C)C#N	308013474	572400669	/nfs/dbraw/zinc/40/06/69/572400669.db2.gz	ODRZZFPZZFQWTL-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
C#CC(=O)[C@@H](C)CCOC	307287033	572400712	/nfs/dbraw/zinc/40/07/12/572400712.db2.gz	SUNZHAAQMNHKNM-ZETCQYMHSA-N	0	0	140.182	0.861	10	30		ACEERN
CN(Cc1ccccn1)/C(N)=N/O	52833775	572400807	/nfs/dbraw/zinc/40/08/07/572400807.db2.gz	VNUAVAKYILPVRL-UHFFFAOYSA-N	0	0	180.211	0.217	10	30		ACEERN
C#CCC[C@@H](CC)OC(=O)CO	308013719	572400841	/nfs/dbraw/zinc/40/08/41/572400841.db2.gz	GTWOKDRPBVJESD-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
N/C(=N\O)Nc1ccc(CCO)cc1	52834014	572400869	/nfs/dbraw/zinc/40/08/69/572400869.db2.gz	NDZTUUIFJGFMES-UHFFFAOYSA-N	0	0	195.222	0.337	10	30		ACEERN
C=C1CN(C(=O)c2cccc(=O)[nH]2)C1	688694288	572400984	/nfs/dbraw/zinc/40/09/84/572400984.db2.gz	RQDPFTSBZLNIGT-UHFFFAOYSA-N	0	0	190.202	0.799	10	30		ACEERN
COc1cccc(CN/C(N)=N/O)c1	52833994	572401042	/nfs/dbraw/zinc/40/10/42/572401042.db2.gz	MPKLKCUMJSQCHS-UHFFFAOYSA-N	0	0	195.222	0.489	10	30		ACEERN
C=CCC(=O)OCC(=O)N(C)C	308015319	572401176	/nfs/dbraw/zinc/40/11/76/572401176.db2.gz	PLLDCBYFJDQVJE-UHFFFAOYSA-N	0	0	171.196	0.194	10	30		ACEERN
COc1ccc(N/C(N)=N/O)cc1F	52833697	572401279	/nfs/dbraw/zinc/40/12/79/572401279.db2.gz	HSTRMZCKTNWWKL-UHFFFAOYSA-N	0	0	199.185	0.950	10	30		ACEERN
C=C[C@H](C)NC(=O)CC[S@@](C)=O	308013836	572401355	/nfs/dbraw/zinc/40/13/55/572401355.db2.gz	GVLRPAAFEDJAOP-JVXZTZIISA-N	0	0	189.280	0.446	10	30		ACEERN
C=CCOC(=O)N[C@@H](C)COC	308014073	572401530	/nfs/dbraw/zinc/40/15/30/572401530.db2.gz	OMJOKGDBLSADTR-ZETCQYMHSA-N	0	0	173.212	0.934	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@@H](C)CO	308014648	572401597	/nfs/dbraw/zinc/40/15/97/572401597.db2.gz	GWSYYQGKFKMZKC-RKDXNWHRSA-N	0	0	170.256	0.849	10	30		ACEERN
C=C[C@H](C)NC(=O)CC[S@](C)=O	308013840	572401712	/nfs/dbraw/zinc/40/17/12/572401712.db2.gz	GVLRPAAFEDJAOP-MADCSZMMSA-N	0	0	189.280	0.446	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@H]2OCCC[C@@H]2O1	307290039	572401783	/nfs/dbraw/zinc/40/17/83/572401783.db2.gz	ZQXDZYHEUCJWPP-AATLWQCWSA-N	0	0	184.235	0.870	10	30		ACEERN
CC#CC[C@@H]1OCCC[C@H]1O	307207343	572401884	/nfs/dbraw/zinc/40/18/84/572401884.db2.gz	IJOHATGACPHACV-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C[C@H](O)C1(OC)CCOCC1	307271018	572403922	/nfs/dbraw/zinc/40/39/22/572403922.db2.gz	BDVLFUYWBPUSLC-QMMMGPOBSA-N	0	0	172.224	0.729	10	30		ACEERN
N/C(=N/O)N1CCO[C@@H]2CCCC[C@@H]21	52834656	572401936	/nfs/dbraw/zinc/40/19/36/572401936.db2.gz	PGQCMVLKTNGBMU-JGVFFNPUSA-N	0	0	199.254	0.334	10	30		ACEERN
CCC[C@@](O)(OC)OCC=O	238233611	572404611	/nfs/dbraw/zinc/40/46/11/572404611.db2.gz	XXCVFFBZQFIQEJ-SSDOTTSWSA-N	0	0	162.185	0.295	10	30		ACEERN
Cc1n[nH]cc1CC#N	44368175	572405472	/nfs/dbraw/zinc/40/54/72/572405472.db2.gz	ILVJYPZLXHDJCB-UHFFFAOYSA-N	0	0	121.143	0.784	10	30		ACEERN
S=C1N=NCN1N=Cc1ccc[nH]1	308012997	572402073	/nfs/dbraw/zinc/40/20/73/572402073.db2.gz	LLSHPTVJKUDZIB-UHFFFAOYSA-N	0	0	193.235	0.777	10	30		ACEERN
C#CCOC(=O)C1(C)CC1	307225301	572402098	/nfs/dbraw/zinc/40/20/98/572402098.db2.gz	UJOGKCUONSNILW-UHFFFAOYSA-N	0	0	138.166	0.963	10	30		ACEERN
CC[C@H](O)C(=O)NC[C@H](C)C#N	308013475	572402117	/nfs/dbraw/zinc/40/21/17/572402117.db2.gz	ODRZZFPZZFQWTL-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
CN(Cc1ccccc1F)/C(N)=N/O	52834466	572402129	/nfs/dbraw/zinc/40/21/29/572402129.db2.gz	JHOOMMLMLFQHJZ-UHFFFAOYSA-N	0	0	197.213	0.961	10	30		ACEERN
COc1cc(F)ccc1N/C(N)=N/O	52834405	572402140	/nfs/dbraw/zinc/40/21/40/572402140.db2.gz	VYBSFBOWQZJNEI-UHFFFAOYSA-N	0	0	199.185	0.950	10	30		ACEERN
C#CCC[C@H](CC)OC(=O)CO	308013723	572402142	/nfs/dbraw/zinc/40/21/42/572402142.db2.gz	GTWOKDRPBVJESD-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
COCc1ccccc1N/C(N)=N/O	52834697	572402231	/nfs/dbraw/zinc/40/22/31/572402231.db2.gz	UIHOIOPXQXCKIN-UHFFFAOYSA-N	0	0	195.222	0.949	10	30		ACEERN
C#CC(C)(C)N(C)CC1OCCO1	307259468	572402232	/nfs/dbraw/zinc/40/22/32/572402232.db2.gz	GIRLPMQNAVHHQA-UHFFFAOYSA-N	0	0	183.251	0.703	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@@H](C)CO	308013879	572402246	/nfs/dbraw/zinc/40/22/46/572402246.db2.gz	GWSYYQGKFKMZKC-BDAKNGLRSA-N	0	0	170.256	0.849	10	30		ACEERN
C=C[C@@H](C)NC(=O)CC[S@](C)=O	308013838	572402274	/nfs/dbraw/zinc/40/22/74/572402274.db2.gz	GVLRPAAFEDJAOP-KRTXAFLBSA-N	0	0	189.280	0.446	10	30		ACEERN
N/C(=N/O)N1CCO[C@@H]2CCCC[C@H]21	52834651	572402364	/nfs/dbraw/zinc/40/23/64/572402364.db2.gz	PGQCMVLKTNGBMU-HTQZYQBOSA-N	0	0	199.254	0.334	10	30		ACEERN
CCNC(=S)NN=Cc1ccc[nH]1	308015303	572402388	/nfs/dbraw/zinc/40/23/88/572402388.db2.gz	NPHZHJZPCVFARB-UHFFFAOYSA-N	0	0	196.279	0.833	10	30		ACEERN
N/C(=N/O)N1CCO[C@H]2CCCC[C@H]21	52834653	572402430	/nfs/dbraw/zinc/40/24/30/572402430.db2.gz	PGQCMVLKTNGBMU-SFYZADRCSA-N	0	0	199.254	0.334	10	30		ACEERN
C=CCN(C)c1ncncc1N	307233535	572402551	/nfs/dbraw/zinc/40/25/51/572402551.db2.gz	LZKVKBBSFDKHCN-UHFFFAOYSA-N	0	0	164.212	0.681	10	30		ACEERN
C#CC(=O)N1CCC12CCC2	307209776	572402751	/nfs/dbraw/zinc/40/27/51/572402751.db2.gz	PLJGVFZJDONJLZ-UHFFFAOYSA-N	0	0	149.193	0.775	10	30		ACEERN
N/C(=N/O)N1CCO[C@H]2CCCC[C@@H]21	52834659	572402812	/nfs/dbraw/zinc/40/28/12/572402812.db2.gz	PGQCMVLKTNGBMU-YUMQZZPRSA-N	0	0	199.254	0.334	10	30		ACEERN
C=C[C@@H](C)NC(=O)CC[S@@](C)=O	308013834	572402819	/nfs/dbraw/zinc/40/28/19/572402819.db2.gz	GVLRPAAFEDJAOP-JMCQJSRRSA-N	0	0	189.280	0.446	10	30		ACEERN
C=CCSCc1noc(CN)n1	308012993	572402874	/nfs/dbraw/zinc/40/28/74/572402874.db2.gz	QAVNAYQSCUODCL-UHFFFAOYSA-N	0	0	185.252	0.948	10	30		ACEERN
CC#C/C=C1\C(=O)O[C@H](C)[C@H]1O	307291772	572402883	/nfs/dbraw/zinc/40/28/83/572402883.db2.gz	LMTLZYLDQKHJNU-RXCXCCMUSA-N	0	0	166.176	0.242	10	30		ACEERN
C=CCCC(=O)N1C[C@@H](O)CO1	308013482	572402966	/nfs/dbraw/zinc/40/29/66/572402966.db2.gz	QGEPFCVXRCFFES-SSDOTTSWSA-N	0	0	171.196	0.087	10	30		ACEERN
C=CC[C@H](O)C(=O)N(CC)CC	238230614	572402998	/nfs/dbraw/zinc/40/29/98/572402998.db2.gz	NJCIZQNFTIBFTR-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C#C[C@H](N[S@@](C)=O)C(C)C	307212402	572403067	/nfs/dbraw/zinc/40/30/67/572403067.db2.gz	PCEORZONICNWJP-OIBJUYFYSA-N	0	0	159.254	0.527	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@H](C)CO	308013886	572403179	/nfs/dbraw/zinc/40/31/79/572403179.db2.gz	GWSYYQGKFKMZKC-DTWKUNHWSA-N	0	0	170.256	0.849	10	30		ACEERN
C#CC[NH2+]Cc1ccc(C(=O)[O-])cn1	87223483	572403609	/nfs/dbraw/zinc/40/36/09/572403609.db2.gz	MNXXUFKLCYVEIS-UHFFFAOYSA-N	0	0	190.202	0.503	10	30		ACEERN
C=CC[C@H](N)C(=O)N=S(C)(C)=O	308015835	572403780	/nfs/dbraw/zinc/40/37/80/572403780.db2.gz	HJCNIVXUWDFACY-LURJTMIESA-N	0	0	190.268	0.144	10	30		ACEERN
C=CCSC[C@@](C)([NH2+]C)C(=O)[O-]	308015690	572403915	/nfs/dbraw/zinc/40/39/15/572403915.db2.gz	RJBNXBGELFPVPI-MRVPVSSYSA-N	0	0	189.280	0.968	10	30		ACEERN
C#CC(C)(C)NC(=O)NCC=C	307231379	572403954	/nfs/dbraw/zinc/40/39/54/572403954.db2.gz	BDZYTXIZAQGORF-UHFFFAOYSA-N	0	0	166.224	0.883	10	30		ACEERN
C#CC[C@H](O)C[C@H](C)O	307214772	572403971	/nfs/dbraw/zinc/40/39/71/572403971.db2.gz	KSPJKEVYYSDZNF-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
C#CCONC(=O)[C@H]1CC[C@@H](C)[NH2+]C1	307220228	572403982	/nfs/dbraw/zinc/40/39/82/572403982.db2.gz	WYPRYTLAWRMANJ-BDAKNGLRSA-N	0	0	196.250	0.056	10	30		ACEERN
C#CCN(C)Cc1cc(C)ncn1	307216405	572404036	/nfs/dbraw/zinc/40/40/36/572404036.db2.gz	FIQQIAYDVZUBOI-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
C#CCN[S@@](=O)CCC	307200897	572404061	/nfs/dbraw/zinc/40/40/61/572404061.db2.gz	BVVIMKXVLLIUSE-VIFPVBQESA-N	0	0	145.227	0.283	10	30		ACEERN
C=C[C@H](NN)c1ccc(C)nn1	307275892	572404071	/nfs/dbraw/zinc/40/40/71/572404071.db2.gz	SMLOCKXQLJNYMY-ZETCQYMHSA-N	0	0	164.212	0.475	10	30		ACEERN
C=CCO[C@H]1OC[C@@H]2C[C@H](O)C=C12	307212207	572404203	/nfs/dbraw/zinc/40/42/03/572404203.db2.gz	VEPHNCHQWGXKQU-NRPADANISA-N	0	0	182.219	0.853	10	30		ACEERN
CCC#C[C@@H](O)[C@H](O)C#CCC	307283118	572404242	/nfs/dbraw/zinc/40/42/42/572404242.db2.gz	HZLWYAKWRLGVQN-NXEZZACHSA-N	0	0	166.220	0.535	10	30		ACEERN
CC#CC(=O)N(C)CC	307207284	572404289	/nfs/dbraw/zinc/40/42/89/572404289.db2.gz	MKQQDJWOCZFVOU-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C=CC[C@@H]1[C@H](O)[C@@H]1CCO	307290101	572404345	/nfs/dbraw/zinc/40/43/45/572404345.db2.gz	ZZFDJGBJDXQPID-RNJXMRFFSA-N	0	0	142.198	0.552	10	30		ACEERN
CCC[C@](O)(C(N)=O)[C@@H](C)C#N	238233637	572404414	/nfs/dbraw/zinc/40/44/14/572404414.db2.gz	ZEFUXIOJEIQASP-POYBYMJQSA-N	0	0	170.212	0.163	10	30		ACEERN
C=CC[C@@H](N)C(=O)N=S(C)(C)=O	308015836	572404519	/nfs/dbraw/zinc/40/45/19/572404519.db2.gz	HJCNIVXUWDFACY-ZCFIWIBFSA-N	0	0	190.268	0.144	10	30		ACEERN
CC#C[C@H](O)c1cn(C(C)C)nn1	307269326	572404626	/nfs/dbraw/zinc/40/46/26/572404626.db2.gz	MTAYMIFKYZAOOR-VIFPVBQESA-N	0	0	179.223	0.916	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@@H]1C	300938412	572404662	/nfs/dbraw/zinc/40/46/62/572404662.db2.gz	DLAKWTCJPALVRY-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C[C@@H]1CO[C@@H](C)[C@@H]1O	307298459	572404665	/nfs/dbraw/zinc/40/46/65/572404665.db2.gz	QWZAORIACAVXRH-XVMARJQXSA-N	0	0	128.171	0.568	10	30		ACEERN
C=C1O[C@H](OC)C[C@@H](OC)[C@H]1O	307258860	572404714	/nfs/dbraw/zinc/40/47/14/572404714.db2.gz	CAYCQSSDBQUTKJ-CSMHCCOUSA-N	0	0	174.196	0.269	10	30		ACEERN
Cn1c(CC#N)cnc1CC#N	44369379	572404786	/nfs/dbraw/zinc/40/47/86/572404786.db2.gz	YKZVSYHGVKTOEX-UHFFFAOYSA-N	0	0	160.180	0.552	10	30		ACEERN
C=CCSC[C@](C)([NH2+]C)C(=O)[O-]	308015691	572404815	/nfs/dbraw/zinc/40/48/15/572404815.db2.gz	RJBNXBGELFPVPI-QMMMGPOBSA-N	0	0	189.280	0.968	10	30		ACEERN
C=C(C)[C@@H]1[C@H](O)CC[C@@H](O)[C@@H]1O	307267915	572404822	/nfs/dbraw/zinc/40/48/22/572404822.db2.gz	FQWGLAITFCZBBI-BGZDPUMWSA-N	0	0	172.224	0.055	10	30		ACEERN
C=C(CO)[C@H](C)[C@@H](C)O	307228334	572404937	/nfs/dbraw/zinc/40/49/37/572404937.db2.gz	XZCKTIFQDPVKNU-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
Cc1nc(CC#N)[nH]c1CC#N	44369441	572404945	/nfs/dbraw/zinc/40/49/45/572404945.db2.gz	PYIPNONAAKMXTM-UHFFFAOYSA-N	0	0	160.180	0.850	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](CO)CC1	307217536	572405039	/nfs/dbraw/zinc/40/50/39/572405039.db2.gz	FYKWIDRGWXXUOH-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
C#C[C@H](NC(=O)CC)[C@@H]1CCOC1	307281308	572405155	/nfs/dbraw/zinc/40/51/55/572405155.db2.gz	FVBIKDCWFXGGPZ-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
N#Cc1cccc(OC[C@@H](N)C#N)c1	402395916	572405238	/nfs/dbraw/zinc/40/52/38/572405238.db2.gz	XKMTYNURUGGOBL-VIFPVBQESA-N	0	0	187.202	0.788	10	30		ACEERN
CCCCCCn1nnc(CC=O)n1	238233992	572405391	/nfs/dbraw/zinc/40/53/91/572405391.db2.gz	GHHNCNVYKJQUPA-UHFFFAOYSA-N	0	0	196.254	0.995	10	30		ACEERN
COc1ncc(CC#N)cn1	44368737	572405578	/nfs/dbraw/zinc/40/55/78/572405578.db2.gz	AWBFVCFDWNEGOS-UHFFFAOYSA-N	0	0	149.153	0.551	10	30		ACEERN
N#Cc1cccc(OC[C@H](N)C#N)c1	402395915	572405599	/nfs/dbraw/zinc/40/55/99/572405599.db2.gz	XKMTYNURUGGOBL-SECBINFHSA-N	0	0	187.202	0.788	10	30		ACEERN
C=C(C)[C@H]1[C@H](O)[C@@H](O)CC[C@H]1O	307267916	572405738	/nfs/dbraw/zinc/40/57/38/572405738.db2.gz	FQWGLAITFCZBBI-BZNPZCIMSA-N	0	0	172.224	0.055	10	30		ACEERN
C=CCNCc1cocn1	307208988	572405766	/nfs/dbraw/zinc/40/57/66/572405766.db2.gz	KBBDVMOVXZYJCE-UHFFFAOYSA-N	0	0	138.170	0.950	10	30		ACEERN
C=C[C@@H]1CO[C@H](C)[C@@H]1O	307298445	572405818	/nfs/dbraw/zinc/40/58/18/572405818.db2.gz	QWZAORIACAVXRH-QYNIQEEDSA-N	0	0	128.171	0.568	10	30		ACEERN
C#CCN1C(=O)c2cscc2C1=O	307236833	572405975	/nfs/dbraw/zinc/40/59/75/572405975.db2.gz	WFYKPSAYQPLYTQ-UHFFFAOYSA-N	0	0	191.211	0.977	10	30		ACEERN
C=CCCC(=O)N1CCC[C@H]1O	238718485	572406047	/nfs/dbraw/zinc/40/60/47/572406047.db2.gz	RQQRWTGIAHMZQH-SECBINFHSA-N	0	0	169.224	0.893	10	30		ACEERN
C=CCOC(=O)[C@@H](O)C(=C)Cl	238718496	572406121	/nfs/dbraw/zinc/40/61/21/572406121.db2.gz	NOXPYLASWJWUMO-LURJTMIESA-N	0	0	176.599	0.829	10	30		ACEERN
O=C(CC#Cc1ccccc1)NO	307257440	572406146	/nfs/dbraw/zinc/40/61/46/572406146.db2.gz	BBRWIZQIUDPNAF-UHFFFAOYSA-N	0	0	175.187	0.934	10	30		ACEERN
N#CCc1ccc(CC#N)nn1	44369220	572406148	/nfs/dbraw/zinc/40/61/48/572406148.db2.gz	LFNUFPOKMQVQME-UHFFFAOYSA-N	0	0	158.164	0.609	10	30		ACEERN
COCCOCC[C@@]1(C#N)CCOC1	83776477	572406334	/nfs/dbraw/zinc/40/63/34/572406334.db2.gz	AWPAQZSDXPJTAK-JTQLQIEISA-N	0	0	199.250	0.970	10	30		ACEERN
COCCOCC[C@]1(C#N)CCOC1	83776476	572406414	/nfs/dbraw/zinc/40/64/14/572406414.db2.gz	AWPAQZSDXPJTAK-SNVBAGLBSA-N	0	0	199.250	0.970	10	30		ACEERN
N#CCc1ncnc2[nH]cnc12	44368245	572406544	/nfs/dbraw/zinc/40/65/44/572406544.db2.gz	ILBKLWJOFJSMEW-UHFFFAOYSA-N	0	0	159.152	0.419	10	30		ACEERN
C#Cc1ccnn1[C@@H]1CCOC1	307293818	572406996	/nfs/dbraw/zinc/40/69/96/572406996.db2.gz	MUGDBAMUTFZTHG-SECBINFHSA-N	0	0	162.192	0.826	10	30		ACEERN
N#CCc1cnc2cnccn12	44368766	572407037	/nfs/dbraw/zinc/40/70/37/572407037.db2.gz	MFBBIJRUQODCRG-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
C=C1CO[C@H]([C@@H](C)O)[C@H]1CCO	307215452	572407190	/nfs/dbraw/zinc/40/71/90/572407190.db2.gz	DWKQALSHTKTEFJ-HRDYMLBCSA-N	0	0	172.224	0.321	10	30		ACEERN
CCC[C@](O)(C(N)=O)[C@H](C)C#N	238233715	572407200	/nfs/dbraw/zinc/40/72/00/572407200.db2.gz	ZEFUXIOJEIQASP-HTRCEHHLSA-N	0	0	170.212	0.163	10	30		ACEERN
C=C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C	307285522	572407246	/nfs/dbraw/zinc/40/72/46/572407246.db2.gz	MONBQILWIMLJQF-YWIQKCBGSA-N	0	0	170.208	0.731	10	30		ACEERN
CC#C[C@@H](C)[C@H]1OC(=O)[C@@H](O)[C@@H]1C	307221183	572407277	/nfs/dbraw/zinc/40/72/77/572407277.db2.gz	PNUWMUOHIYVRJW-RYPBNFRJSA-N	0	0	182.219	0.568	10	30		ACEERN
C=CC[C@H](O)C1=COCCO1	307294950	572407323	/nfs/dbraw/zinc/40/73/23/572407323.db2.gz	PKBVOKXAOTUNHL-ZETCQYMHSA-N	0	0	156.181	0.812	10	30		ACEERN
C=CCCN[S@](C)=O	307235983	572407351	/nfs/dbraw/zinc/40/73/51/572407351.db2.gz	NHDOBKZBNJOMSG-QMMMGPOBSA-N	0	0	133.216	0.446	10	30		ACEERN
C=C[C@@]12CC[C@H](O)[C@]1(C)O2	307255239	572407442	/nfs/dbraw/zinc/40/74/42/572407442.db2.gz	ZFSDRGSHHPENMK-BIIVOSGPSA-N	0	0	140.182	0.855	10	30		ACEERN
C#C[C@H](C)N(C)c1cccnn1	307223538	572407579	/nfs/dbraw/zinc/40/75/79/572407579.db2.gz	RSPZZQCSEBPESW-QMMMGPOBSA-N	0	0	161.208	0.935	10	30		ACEERN
COC(=O)CCC#CC#C/C=C\CO	238752643	572407676	/nfs/dbraw/zinc/40/76/76/572407676.db2.gz	AXUIZUBQOWVYMG-VURMDHGXSA-N	0	0	192.214	0.495	10	30		ACEERN
CC(C)(O)/C=C\C1=CC(=O)CC[C@@H]1O	238789515	572407682	/nfs/dbraw/zinc/40/76/82/572407682.db2.gz	CFHWJKSHYAZNGO-OMMCCPJFSA-N	0	0	196.246	0.964	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@H]1CCCO1	307202211	572407691	/nfs/dbraw/zinc/40/76/91/572407691.db2.gz	FNVQTLRKMKHIJA-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@@H]2OCCC[C@@H]2O1	307290042	572407695	/nfs/dbraw/zinc/40/76/95/572407695.db2.gz	ZQXDZYHEUCJWPP-XKNYDFJKSA-N	0	0	184.235	0.870	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H]2COC(=O)N12	307224987	572407740	/nfs/dbraw/zinc/40/77/40/572407740.db2.gz	TZFIFOBBKVSLOR-QYNIQEEDSA-N	0	0	169.180	0.126	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)CC	307245020	572411026	/nfs/dbraw/zinc/41/10/26/572411026.db2.gz	VKRLIWLEWPIETA-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
C=CC[C@@H](O)C(=O)N(CC)CC	238232302	572407967	/nfs/dbraw/zinc/40/79/67/572407967.db2.gz	NJCIZQNFTIBFTR-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=C[C@H]1CCO[C@@H]1CO	307247470	572408002	/nfs/dbraw/zinc/40/80/02/572408002.db2.gz	HLDHZZSNKUHINF-NKWVEPMBSA-N	0	0	128.171	0.570	10	30		ACEERN
C=C(C)[C@H]1[C@H](O)[C@H](O)CC[C@H]1O	307267917	572408003	/nfs/dbraw/zinc/40/80/03/572408003.db2.gz	FQWGLAITFCZBBI-FNCVBFRFSA-N	0	0	172.224	0.055	10	30		ACEERN
C=CCNC(=O)NC(=O)CCC	238232150	572408571	/nfs/dbraw/zinc/40/85/71/572408571.db2.gz	GQDDYCKZQSBDSH-UHFFFAOYSA-N	0	0	170.212	0.798	10	30		ACEERN
C=CC[C@](O)(CO)[C@H](O)C(C)C	238792828	572408747	/nfs/dbraw/zinc/40/87/47/572408747.db2.gz	XHOZPLRZBQJYGT-BDAKNGLRSA-N	0	0	174.240	0.303	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@@H]1[C@@H](O)CC	307234810	572408843	/nfs/dbraw/zinc/40/88/43/572408843.db2.gz	FAHBEPPSUXTKJB-FJXKBIBVSA-N	0	0	170.208	0.875	10	30		ACEERN
C=COCCC[C@@H]1O[C@H](O)C=CC1=O	238716475	572408885	/nfs/dbraw/zinc/40/88/85/572408885.db2.gz	FCFIYRSGPMBKJU-UWVGGRQHSA-N	0	0	198.218	0.769	10	30		ACEERN
C#CC(=O)Nc1c(C)nn(C)c1C	307258971	572408991	/nfs/dbraw/zinc/40/89/91/572408991.db2.gz	GEPFPPHSVQNTHM-UHFFFAOYSA-N	0	0	177.207	0.609	10	30		ACEERN
CC[C@H](NCc1ccno1)/C(N)=N/O	231899239	572409052	/nfs/dbraw/zinc/40/90/52/572409052.db2.gz	GVNHPVYUZZVKSB-ZETCQYMHSA-N	0	0	198.226	0.289	10	30		ACEERN
C=C([C@H](N)c1nc[nH]n1)C(F)(F)F	307259899	572409065	/nfs/dbraw/zinc/40/90/65/572409065.db2.gz	DBLCQYGIYWBOGR-BYPYZUCNSA-N	0	0	192.144	0.923	10	30		ACEERN
CC#CC(=O)N[C@H](CC)[C@H](C)O	307227129	572409335	/nfs/dbraw/zinc/40/93/35/572409335.db2.gz	GORJJJVWDUBFCQ-JGVFFNPUSA-N	0	0	169.224	0.285	10	30		ACEERN
C[C@H](CNCc1ccno1)/C(N)=N/O	231899200	572409609	/nfs/dbraw/zinc/40/96/09/572409609.db2.gz	ZITUHHRWFSOOEW-ZCFIWIBFSA-N	0	0	198.226	0.147	10	30		ACEERN
Cn1cc(C#N)c(N2CC=CC2)n1	127149386	572409632	/nfs/dbraw/zinc/40/96/32/572409632.db2.gz	IFMLFSIAZAEANK-UHFFFAOYSA-N	0	0	174.207	0.668	10	30		ACEERN
C#C[C@](C)(OC(C)=O)[C@H](O)C(C)C	238792819	572409727	/nfs/dbraw/zinc/40/97/27/572409727.db2.gz	IKNGNJJMPNEJGA-ZJUUUORDSA-N	0	0	184.235	0.958	10	30		ACEERN
CCC[C@](C#N)(CCC(N)=O)C(N)=O	238232277	572409771	/nfs/dbraw/zinc/40/97/71/572409771.db2.gz	ZBSIFVQCTJDMRN-SECBINFHSA-N	0	0	197.238	0.047	10	30		ACEERN
C#C[C@@H](O)c1nccn1CC	307219261	572409787	/nfs/dbraw/zinc/40/97/87/572409787.db2.gz	WDHYTHBRJYSCQT-SSDOTTSWSA-N	0	0	150.181	0.570	10	30		ACEERN
C=CCn1ccn2ccnc2c1=O	307299221	572409796	/nfs/dbraw/zinc/40/97/96/572409796.db2.gz	VAHGVIMOBYBWIQ-UHFFFAOYSA-N	0	0	175.191	0.682	10	30		ACEERN
CC#CCC(=O)Cn1ccnc1	307273336	572410105	/nfs/dbraw/zinc/41/01/05/572410105.db2.gz	WGRDPHTWBVKQDF-UHFFFAOYSA-N	0	0	162.192	0.866	10	30		ACEERN
CCC[C@@H](CC=O)N1C(=O)CCC1=O	238795248	572410158	/nfs/dbraw/zinc/41/01/58/572410158.db2.gz	KUYXXWKLIXIZAB-QMMMGPOBSA-N	0	0	197.234	0.893	10	30		ACEERN
C=COCCC[C@H]1O[C@H](O)C=CC1=O	238716865	572410825	/nfs/dbraw/zinc/41/08/25/572410825.db2.gz	FCFIYRSGPMBKJU-ZJUUUORDSA-N	0	0	198.218	0.769	10	30		ACEERN
C#CCN1CCc2cncnc2C1	307221276	572410882	/nfs/dbraw/zinc/41/08/82/572410882.db2.gz	PSRXQQPOKNIOAJ-UHFFFAOYSA-N	0	0	173.219	0.468	10	30		ACEERN
CCOC(=O)[C@@H]1CC[C@@H](CC#N)CN1	238795921	572410915	/nfs/dbraw/zinc/41/09/15/572410915.db2.gz	XWICTGMJPGJPMU-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C(Cl)Cn1c(=O)ncn1C	307257555	572410991	/nfs/dbraw/zinc/41/09/91/572410991.db2.gz	CCENRCXYJCMFAU-UHFFFAOYSA-N	0	0	173.603	0.334	10	30		ACEERN
C#C[C@@H](C)N(C)c1cccnn1	307223537	572411087	/nfs/dbraw/zinc/41/10/87/572411087.db2.gz	RSPZZQCSEBPESW-MRVPVSSYSA-N	0	0	161.208	0.935	10	30		ACEERN
C=C1CO[C@@H]2CC(=O)C[C@H](O)[C@H]12	307271279	572411189	/nfs/dbraw/zinc/41/11/89/572411189.db2.gz	IIXKDIPSPJGJOM-YIZRAAEISA-N	0	0	168.192	0.281	10	30		ACEERN
C#CCCCN1C(=O)[C@@H]2CC[C@H]2C1=O	307280047	572411282	/nfs/dbraw/zinc/41/12/82/572411282.db2.gz	YFCSZHOGYDMWJY-RKDXNWHRSA-N	0	0	191.230	0.795	10	30		ACEERN
CSCCNC(=O)[C@@H](C)S	235035886	572411579	/nfs/dbraw/zinc/41/15/79/572411579.db2.gz	OWMQGNXJKYOSNU-RXMQYKEDSA-N	0	0	179.310	0.784	10	30		ACEERN
C#CCN(C)c1ccc(N)c(C#N)n1	307221204	572411580	/nfs/dbraw/zinc/41/15/80/572411580.db2.gz	IOEQYQUXVHKRDD-UHFFFAOYSA-N	0	0	186.218	0.605	10	30		ACEERN
CC(=O)/C=C/[C@H](O)[C@H](O)C(C)C	238792728	572411596	/nfs/dbraw/zinc/41/15/96/572411596.db2.gz	DFILCOCJJSQRKP-HYNBTVFTSA-N	0	0	172.224	0.509	10	30		ACEERN
C#CCOc1cccc[n+]1[O-]	307298294	572411604	/nfs/dbraw/zinc/41/16/04/572411604.db2.gz	QOPOZMYDHKJSOQ-UHFFFAOYSA-N	0	0	149.149	0.332	10	30		ACEERN
CSCCNC(=O)[C@H](C)S	235036723	572411746	/nfs/dbraw/zinc/41/17/46/572411746.db2.gz	OWMQGNXJKYOSNU-YFKPBYRVSA-N	0	0	179.310	0.784	10	30		ACEERN
C#C[C@H](O)c1nccn1C	307285720	572411771	/nfs/dbraw/zinc/41/17/71/572411771.db2.gz	PCVIGJMISHABIZ-LURJTMIESA-N	0	0	136.154	0.087	10	30		ACEERN
CN(C)C=Nc1nn2cnnc2s1	379415457	572412199	/nfs/dbraw/zinc/41/21/99/572412199.db2.gz	PYXVZHNREQIBHB-UHFFFAOYSA-N	0	0	196.239	0.407	10	30		ACEERN
C=C[C@@H]1OC[C@@H]2OC=C[C@@H](O)[C@H]2O1	307299094	572412272	/nfs/dbraw/zinc/41/22/72/572412272.db2.gz	RCUBFQOQKPQDHE-BZNPZCIMSA-N	0	0	184.191	0.187	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(O)CC	307245022	572412376	/nfs/dbraw/zinc/41/23/76/572412376.db2.gz	VKRLIWLEWPIETA-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
CCCC[C@@H](NCCC#N)C(N)=O	238793967	572412512	/nfs/dbraw/zinc/41/25/12/572412512.db2.gz	QQOFHLMYCLXHNV-MRVPVSSYSA-N	0	0	183.255	0.534	10	30		ACEERN
CON=Cc1cn2ccncc2n1	379416013	572412595	/nfs/dbraw/zinc/41/25/95/572412595.db2.gz	QSNAPQVDUGMBCT-UHFFFAOYSA-N	0	0	176.179	0.710	10	30		ACEERN
C#CC[C@H](CC)N[S@@](C)=O	307231364	572412780	/nfs/dbraw/zinc/41/27/80/572412780.db2.gz	BAAKVVDHBDATOA-OIBJUYFYSA-N	0	0	159.254	0.671	10	30		ACEERN
C=CCONC1CSC1	307232569	572412799	/nfs/dbraw/zinc/41/27/99/572412799.db2.gz	CFCRUCGFTKFWGE-UHFFFAOYSA-N	0	0	145.227	0.809	10	30		ACEERN
C#C[C@@](C)(OC(C)=O)[C@H](O)C(C)C	238793096	572412875	/nfs/dbraw/zinc/41/28/75/572412875.db2.gz	IKNGNJJMPNEJGA-NXEZZACHSA-N	0	0	184.235	0.958	10	30		ACEERN
C[C@]12C=CC(=O)C[C@H]1OCCO2	208664893	572412951	/nfs/dbraw/zinc/41/29/51/572412951.db2.gz	MSWBKLMQVHHJSE-BDAKNGLRSA-N	0	0	168.192	0.690	10	30		ACEERN
CCCS/C(=N\O)C(N)=O	238233133	572412998	/nfs/dbraw/zinc/41/29/98/572412998.db2.gz	WZFPRBRTDKIWGA-ALCCZGGFSA-N	0	0	162.214	0.403	10	30		ACEERN
C#C[C@@H](O)[C@H]1CCCC[C@H]1CO	307253882	572413125	/nfs/dbraw/zinc/41/31/25/572413125.db2.gz	WHSBLDQBVZUSQP-LPEHRKFASA-N	0	0	168.236	0.779	10	30		ACEERN
C=C1O[C@H](OC)C[C@@H](OC)[C@@H]1O	307258862	572413139	/nfs/dbraw/zinc/41/31/39/572413139.db2.gz	CAYCQSSDBQUTKJ-GJMOJQLCSA-N	0	0	174.196	0.269	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@H]1CCCO1	307202215	572413171	/nfs/dbraw/zinc/41/31/71/572413171.db2.gz	FNVQTLRKMKHIJA-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CC[C@@H](C)[C@@H]1C[C@@H](O)[C@@H](O)O1	307265995	572413281	/nfs/dbraw/zinc/41/32/81/572413281.db2.gz	KOHXSAUXOFXOBN-HXFLIBJXSA-N	0	0	172.224	0.667	10	30		ACEERN
CCC[C@@](N)(CCC#N)C(=O)OC	238232752	572413337	/nfs/dbraw/zinc/41/33/37/572413337.db2.gz	PAQFHECJTXQVSV-SECBINFHSA-N	0	0	184.239	0.961	10	30		ACEERN
C#CCNC(=O)[C@H](C)C(F)(F)F	307265828	572413357	/nfs/dbraw/zinc/41/33/57/572413357.db2.gz	GGRGSVJAYACUCU-YFKPBYRVSA-N	0	0	179.141	0.934	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)C[C@H](O)C1	307206291	572413363	/nfs/dbraw/zinc/41/33/63/572413363.db2.gz	HMERWJCFQWJMTO-XHNCKOQMSA-N	0	0	199.250	0.328	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@@H]1[C@H](O)CC	307234807	572413416	/nfs/dbraw/zinc/41/34/16/572413416.db2.gz	FAHBEPPSUXTKJB-BHNWBGBOSA-N	0	0	170.208	0.875	10	30		ACEERN
C[C@]12C=CC(=O)C[C@@H]1OCCO2	208664824	572413420	/nfs/dbraw/zinc/41/34/20/572413420.db2.gz	MSWBKLMQVHHJSE-IUCAKERBSA-N	0	0	168.192	0.690	10	30		ACEERN
CN1CCN(N=CC2(F)CC2)CC1	379415450	572413808	/nfs/dbraw/zinc/41/38/08/572413808.db2.gz	PYPSABZFARCNJR-UHFFFAOYSA-N	0	0	185.246	0.722	10	30		ACEERN
C[C@@]12C=CC(=O)C[C@H]1OCCO2	208664856	572413635	/nfs/dbraw/zinc/41/36/35/572413635.db2.gz	MSWBKLMQVHHJSE-RKDXNWHRSA-N	0	0	168.192	0.690	10	30		ACEERN
C#CCCNC(=O)C[C@H](C)COC	87263074	572413703	/nfs/dbraw/zinc/41/37/03/572413703.db2.gz	LEVFEGPGRPKIKA-VIFPVBQESA-N	0	0	183.251	0.799	10	30		ACEERN
N#Cc1ncccc1CN1CC(O)C1	70840648	572413740	/nfs/dbraw/zinc/41/37/40/572413740.db2.gz	YNSKWFAWAAXHRL-UHFFFAOYSA-N	0	0	189.218	0.130	10	30		ACEERN
C=CCC(=O)N1CCCN1	307208022	572413868	/nfs/dbraw/zinc/41/38/68/572413868.db2.gz	IXTZORJVFWAILC-UHFFFAOYSA-N	0	0	140.186	0.299	10	30		ACEERN
C=C[C@@H](O)c1cn(C)nn1	307236305	572413902	/nfs/dbraw/zinc/41/39/02/572413902.db2.gz	VFCMMORGODHARW-ZCFIWIBFSA-N	0	0	139.158	0.035	10	30		ACEERN
C=CC[C@@](O)(CO)[C@H](O)C(C)C	238793105	572413905	/nfs/dbraw/zinc/41/39/05/572413905.db2.gz	XHOZPLRZBQJYGT-RKDXNWHRSA-N	0	0	174.240	0.303	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)[C@H]2C[C@H]2C1=O	300967149	572413907	/nfs/dbraw/zinc/41/39/07/572413907.db2.gz	RQUIISNDNANRJR-YIZRAAEISA-N	0	0	191.230	0.649	10	30		ACEERN
C=C[C@@H]1CCO[C@H]1CO	307247477	572413935	/nfs/dbraw/zinc/41/39/35/572413935.db2.gz	HLDHZZSNKUHINF-RQJHMYQMSA-N	0	0	128.171	0.570	10	30		ACEERN
C#CCCNC(=O)C1=CCCCO1	307208555	572413984	/nfs/dbraw/zinc/41/39/84/572413984.db2.gz	OHKNVFBNYHUNBX-UHFFFAOYSA-N	0	0	179.219	0.820	10	30		ACEERN
C#CCCN[C@@H]1C[C@@H](C)OC1=O	307284912	572414047	/nfs/dbraw/zinc/41/40/47/572414047.db2.gz	LPMMNZNIBDDFJD-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCN1CC[C@@H](C)C1=O	307243518	572414351	/nfs/dbraw/zinc/41/43/51/572414351.db2.gz	JHRYBTKLSPWVDT-SSDOTTSWSA-N	0	0	137.182	0.488	10	30		ACEERN
C=CCNC(=O)[C@@H](C)N(C)[C@@H](C)C#N	222715341	572414327	/nfs/dbraw/zinc/41/43/27/572414327.db2.gz	QZPGQPYSVVWODA-DTWKUNHWSA-N	0	0	195.266	0.521	10	30		ACEERN
CC#CCCN1CC(=O)N(C)C1	307204037	572414480	/nfs/dbraw/zinc/41/44/80/572414480.db2.gz	FJYXUEXUKNLTCJ-UHFFFAOYSA-N	0	0	166.224	0.131	10	30		ACEERN
C#CCN(C)c1cc(C#N)cnn1	307241719	572414525	/nfs/dbraw/zinc/41/45/25/572414525.db2.gz	HYVCMROAQQOVSI-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
C#CCN(C)[C@H]1CCCN(C)C1=O	307229965	572414543	/nfs/dbraw/zinc/41/45/43/572414543.db2.gz	APSPBEVPDAWBEM-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
CCN(CC#N)C(=O)N[C@H]1CCOC1	87312190	572414546	/nfs/dbraw/zinc/41/45/46/572414546.db2.gz	WRFPEGNDSVUJRZ-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C#CCCCN1CC[S@@](=O)[C@@H](C)C1	307256492	572414639	/nfs/dbraw/zinc/41/46/39/572414639.db2.gz	ARYKQOHABWHCBB-GXFFZTMASA-N	0	0	199.319	0.853	10	30		ACEERN
CCN1C[C@H](C)NC(=O)[C@H]1CC#N	250342404	572414906	/nfs/dbraw/zinc/41/49/06/572414906.db2.gz	PYUUCFDKRZFAOE-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C#CC(=O)N1CCO[C@@H]2CCC[C@H]21	307296804	572415038	/nfs/dbraw/zinc/41/50/38/572415038.db2.gz	OZPVVHNSKSGNNF-RKDXNWHRSA-N	0	0	179.219	0.400	10	30		ACEERN
C=CCCn1c(C)noc1=O	307210978	572415199	/nfs/dbraw/zinc/41/51/99/572415199.db2.gz	RUQJEKKAUPXIIF-UHFFFAOYSA-N	0	0	154.169	0.721	10	30		ACEERN
C=CCNC(=O)[C@H]1O[C@@H]1CCC	238237283	572415430	/nfs/dbraw/zinc/41/54/30/572415430.db2.gz	BEWJDOYDVPWOIP-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
CC1=CC[C@@H](C(C=O)C=O)[C@@H]1C=O	238236322	572415501	/nfs/dbraw/zinc/41/55/01/572415501.db2.gz	IFVIEBAWFLRDGM-VHSXEESVSA-N	0	0	180.203	0.782	10	30		ACEERN
CN1CCN(N=C2CCSC2)CC1	379410522	572416251	/nfs/dbraw/zinc/41/62/51/572416251.db2.gz	GFCHGDJWKYNHKB-UHFFFAOYSA-N	0	0	199.323	0.727	10	30		ACEERN
CCC(=O)/C=C/C[C@H](O)[C@@H](C)O	238237512	572415599	/nfs/dbraw/zinc/41/55/99/572415599.db2.gz	SRWUQICZQLWWNS-HZMPTLLJSA-N	0	0	172.224	0.654	10	30		ACEERN
CC[NH+](CC)CC#CCOC[C@H](C)O	238236816	572415738	/nfs/dbraw/zinc/41/57/38/572415738.db2.gz	JLTIXCNADXXUET-NSHDSACASA-N	0	0	199.294	0.729	10	30		ACEERN
C=C(C)[C@H]1C(=O)N[C@H]1C(=O)OCC	238796562	572416591	/nfs/dbraw/zinc/41/65/91/572416591.db2.gz	ILILDKURVLBCIJ-RNFRBKRXSA-N	0	0	183.207	0.240	10	30		ACEERN
C=C1O[C@@H](OC)C[C@H](OC)[C@@H]1O	307293296	572415999	/nfs/dbraw/zinc/41/59/99/572415999.db2.gz	CAYCQSSDBQUTKJ-XLPZGREQSA-N	0	0	174.196	0.269	10	30		ACEERN
CC1=CC[C@@H](C(C=O)C=O)[C@H]1C=O	238236337	572415930	/nfs/dbraw/zinc/41/59/30/572415930.db2.gz	IFVIEBAWFLRDGM-UWVGGRQHSA-N	0	0	180.203	0.782	10	30		ACEERN
C=C[C@H](O)C[C@@H](C)OC	307246623	572415947	/nfs/dbraw/zinc/41/59/47/572415947.db2.gz	YKINBVNMDHHOOB-RQJHMYQMSA-N	0	0	130.187	0.958	10	30		ACEERN
C=CC[C@@H]1C(=O)N[C@H]1C(=O)OCC	238796576	572416039	/nfs/dbraw/zinc/41/60/39/572416039.db2.gz	IMFKOPFKOUQLGH-NKWVEPMBSA-N	0	0	183.207	0.240	10	30		ACEERN
C=C[C@@H](O)C1(OC)CCOCC1	307271017	572416082	/nfs/dbraw/zinc/41/60/82/572416082.db2.gz	BDVLFUYWBPUSLC-MRVPVSSYSA-N	0	0	172.224	0.729	10	30		ACEERN
CCC[C@@H](C=O)[C@H](O)C(C)=O	238794830	572416104	/nfs/dbraw/zinc/41/61/04/572416104.db2.gz	VLNMHKZCYMGDLI-JGVFFNPUSA-N	0	0	158.197	0.552	10	30		ACEERN
CCC(=O)/C=C/C[C@H](O)[C@H](C)O	238237521	572416333	/nfs/dbraw/zinc/41/63/33/572416333.db2.gz	SRWUQICZQLWWNS-OIAKKESJSA-N	0	0	172.224	0.654	10	30		ACEERN
CCCC[C@H](C#N)C(=O)NC(C)=O	238796569	572416483	/nfs/dbraw/zinc/41/64/83/572416483.db2.gz	PDLVJARFMLIJQL-MRVPVSSYSA-N	0	0	182.223	0.979	10	30		ACEERN
CC[NH+](CC)CC#CCOC[C@@H](C)O	238236800	572416705	/nfs/dbraw/zinc/41/67/05/572416705.db2.gz	JLTIXCNADXXUET-LLVKDONJSA-N	0	0	199.294	0.729	10	30		ACEERN
C[Si](C)(C)C#CC1[C@@H](CO)[C@@H]1CO	307292360	572416712	/nfs/dbraw/zinc/41/67/12/572416712.db2.gz	BNQXCADYIXSGFL-NXEZZACHSA-N	0	0	198.338	0.714	10	30		ACEERN
CC[NH+](CC)CC#CCNC(N)=S	238236726	572416761	/nfs/dbraw/zinc/41/67/61/572416761.db2.gz	CXUUAENZTQOKNU-UHFFFAOYSA-N	0	0	199.323	0.165	10	30		ACEERN
CCC[C@@H](C=O)[C@@H](O)C(=O)OCC	238794811	572416952	/nfs/dbraw/zinc/41/69/52/572416952.db2.gz	VWIRGZJOPIGPMG-JGVFFNPUSA-N	0	0	188.223	0.526	10	30		ACEERN
CCCCNC(=S)[C@H](C#N)C(N)=O	238236412	572417204	/nfs/dbraw/zinc/41/72/04/572417204.db2.gz	RNOMEXPAQICSID-ZCFIWIBFSA-N	0	0	199.279	0.329	10	30		ACEERN
CC[NH+](CC)CC#CC[C@H](O)COC	238236863	572417328	/nfs/dbraw/zinc/41/73/28/572417328.db2.gz	NNJCTQFQYBHRCV-NSHDSACASA-N	0	0	199.294	0.729	10	30		ACEERN
CCC[C@@H](C=O)[C@H](O)C(=O)OCC	238794827	572417334	/nfs/dbraw/zinc/41/73/34/572417334.db2.gz	VWIRGZJOPIGPMG-YUMQZZPRSA-N	0	0	188.223	0.526	10	30		ACEERN
C[C@H](C#N)NC1(CO)CCCC1	53069105	572417382	/nfs/dbraw/zinc/41/73/82/572417382.db2.gz	HSOUPSFDTBKUHD-MRVPVSSYSA-N	0	0	168.240	0.793	10	30		ACEERN
CCN(CC)C(=CC(C)=O)NC	238235277	572417391	/nfs/dbraw/zinc/41/73/91/572417391.db2.gz	WDJXWLBRRAJSQG-CLFYSBASSA-N	0	0	170.256	0.978	10	30		ACEERN
C#CCNC(=O)[C@@H](N)c1ccco1	307221478	572417401	/nfs/dbraw/zinc/41/74/01/572417401.db2.gz	YBJBDGIPBZLQRM-QMMMGPOBSA-N	0	0	178.191	0.029	10	30		ACEERN
C=CCONC[C@@H](C)OC	307274395	572417879	/nfs/dbraw/zinc/41/78/79/572417879.db2.gz	NGMHDKDABHSDON-SSDOTTSWSA-N	0	0	145.202	0.729	10	30		ACEERN
CCN(CC#N)C(=O)N[C@@H]1CCOC1	87312188	572418137	/nfs/dbraw/zinc/41/81/37/572418137.db2.gz	WRFPEGNDSVUJRZ-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)CO1	307233455	572417510	/nfs/dbraw/zinc/41/75/10/572417510.db2.gz	DDLIIPARWMVBID-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
CCN1C[C@@H](C)NC(=O)[C@H]1CC#N	250342402	572417642	/nfs/dbraw/zinc/41/76/42/572417642.db2.gz	PYUUCFDKRZFAOE-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C#CC[C@@H](CC)N[S@@](C)=O	307231363	572417649	/nfs/dbraw/zinc/41/76/49/572417649.db2.gz	BAAKVVDHBDATOA-GMSGAONNSA-N	0	0	159.254	0.671	10	30		ACEERN
C=C1CO[C@H]([C@H](C)O)[C@H]1CCO	307215453	572417662	/nfs/dbraw/zinc/41/76/62/572417662.db2.gz	DWKQALSHTKTEFJ-XHNCKOQMSA-N	0	0	172.224	0.321	10	30		ACEERN
C=C(COCC)[C@H](C)O	307272655	572417699	/nfs/dbraw/zinc/41/76/99/572417699.db2.gz	GHTOZKNFSCWKFV-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C#C[C@H](O)C[C@H]1CCOC1	307228541	572417730	/nfs/dbraw/zinc/41/77/30/572417730.db2.gz	IULQZVWKGKABMN-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
Cc1ccsc1CNC/C(N)=N/O	87309735	572417738	/nfs/dbraw/zinc/41/77/38/572417738.db2.gz	KGKROLUHICFJMS-UHFFFAOYSA-N	0	0	199.279	0.893	10	30		ACEERN
CC[NH+](CC)CC#CC[C@@H](O)COC	238236843	572417850	/nfs/dbraw/zinc/41/78/50/572417850.db2.gz	NNJCTQFQYBHRCV-LLVKDONJSA-N	0	0	199.294	0.729	10	30		ACEERN
CN(CCC#N)C(=O)N[C@@H]1CCOC1	87312155	572417892	/nfs/dbraw/zinc/41/78/92/572417892.db2.gz	ICRVTMNSIVVDMA-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
CCCC[C@@](S)(CCO)C(N)=O	238796187	572417896	/nfs/dbraw/zinc/41/78/96/572417896.db2.gz	HOCUKQQZFZKKCX-MRVPVSSYSA-N	0	0	191.296	0.713	10	30		ACEERN
C=C(C)[C@@H]1C(=O)N[C@H]1C(=O)OCC	238796572	572417905	/nfs/dbraw/zinc/41/79/05/572417905.db2.gz	ILILDKURVLBCIJ-NKWVEPMBSA-N	0	0	183.207	0.240	10	30		ACEERN
C#CCONC(=O)c1cnoc1C	307274157	572418001	/nfs/dbraw/zinc/41/80/01/572418001.db2.gz	MEKDMKNYZRCVNN-UHFFFAOYSA-N	0	0	180.163	0.278	10	30		ACEERN
CCCCNC(=S)[C@@H](C#N)C(N)=O	238236376	572418013	/nfs/dbraw/zinc/41/80/13/572418013.db2.gz	RNOMEXPAQICSID-LURJTMIESA-N	0	0	199.279	0.329	10	30		ACEERN
C#CC(=O)[C@H](C)CCOC	307287032	572418065	/nfs/dbraw/zinc/41/80/65/572418065.db2.gz	SUNZHAAQMNHKNM-SSDOTTSWSA-N	0	0	140.182	0.861	10	30		ACEERN
CC[NH+](CC)CC#C/C=C/CO	238237062	572418083	/nfs/dbraw/zinc/41/80/83/572418083.db2.gz	UXHYERFUQHBUEJ-SOFGYWHQSA-N	0	0	167.252	0.880	10	30		ACEERN
CCC(=O)/C=C/C[C@@H](O)[C@@H](C)O	238237490	572418097	/nfs/dbraw/zinc/41/80/97/572418097.db2.gz	SRWUQICZQLWWNS-JSRGBMGHSA-N	0	0	172.224	0.654	10	30		ACEERN
CN(CCC#N)C(=O)N[C@H]1CCOC1	87312156	572418172	/nfs/dbraw/zinc/41/81/72/572418172.db2.gz	ICRVTMNSIVVDMA-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C=CC[C@H]1C(=O)N[C@H]1C(=O)OCC	238796566	572418200	/nfs/dbraw/zinc/41/82/00/572418200.db2.gz	IMFKOPFKOUQLGH-RNFRBKRXSA-N	0	0	183.207	0.240	10	30		ACEERN
CC#C[C@@H](O)c1snnc1C	307220433	572418234	/nfs/dbraw/zinc/41/82/34/572418234.db2.gz	XBYNGKPDVPRAQX-ZCFIWIBFSA-N	0	0	168.221	0.903	10	30		ACEERN
C=C[C@H]1CC[C@@H](O)[C@H]1CCO	307209823	572418275	/nfs/dbraw/zinc/41/82/75/572418275.db2.gz	PQAZBUZGQIJIJL-XHNCKOQMSA-N	0	0	156.225	0.942	10	30		ACEERN
C=C(C[NH+]1CC(C)(C)C1)C(=O)[O-]	307280520	572418586	/nfs/dbraw/zinc/41/85/86/572418586.db2.gz	ZEORDXVOSGTWGU-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
C#CC1(C)[C@@H](O)CC[C@@H]1O	307284995	572418890	/nfs/dbraw/zinc/41/88/90/572418890.db2.gz	KASVPOCEQOFTOB-BQBZGAKWSA-N	0	0	140.182	0.142	10	30		ACEERN
CC#CCCn1nnnc1CC	307281669	572418923	/nfs/dbraw/zinc/41/89/23/572418923.db2.gz	GEOAKKFZGQUWCO-UHFFFAOYSA-N	0	0	164.212	0.649	10	30		ACEERN
C=C[C@H]([NH2+][C@H]1C[C@@H]1C)C(=O)[O-]	300935955	572418927	/nfs/dbraw/zinc/41/89/27/572418927.db2.gz	CPOJYJQGUULTSL-ACZMJKKPSA-N	0	0	155.197	0.624	10	30		ACEERN
CCOC(=O)[C@@](C)(O)[C@@H](C=O)CC	238797452	572418945	/nfs/dbraw/zinc/41/89/45/572418945.db2.gz	IPRAJINOEDUBTB-APPZFPTMSA-N	0	0	188.223	0.526	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CCO[C@H](O)C1	307222264	572419008	/nfs/dbraw/zinc/41/90/08/572419008.db2.gz	YTTQSWRGFUCTQM-YIZRAAEISA-N	0	0	172.224	0.526	10	30		ACEERN
CCOC(=O)[C@@]1(C(C)=O)O[C@H]1C	238797564	572419013	/nfs/dbraw/zinc/41/90/13/572419013.db2.gz	LAEBYZBMCDYDCK-XPUUQOCRSA-N	0	0	172.180	0.296	10	30		ACEERN
CCN(Cc1ccccn1)/C(N)=N/O	87333544	572419028	/nfs/dbraw/zinc/41/90/28/572419028.db2.gz	BDLHGGFURORFQQ-UHFFFAOYSA-N	0	0	194.238	0.607	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@H]1[C@@H](O)C(C)C	238796698	572419051	/nfs/dbraw/zinc/41/90/51/572419051.db2.gz	MBCAEBHASOUQFX-BIIVOSGPSA-N	0	0	188.223	0.334	10	30		ACEERN
CCOC(=O)[C@](C)(C=O)CCC=O	238797329	572419081	/nfs/dbraw/zinc/41/90/81/572419081.db2.gz	ZFBCMNRVTMCMIK-VIFPVBQESA-N	0	0	186.207	0.734	10	30		ACEERN
CCOC(=O)[C@](F)(C=O)CC	238797498	572419175	/nfs/dbraw/zinc/41/91/75/572419175.db2.gz	QCIGXMPZPXXUJG-SSDOTTSWSA-N	0	0	162.160	0.867	10	30		ACEERN
C=C(C)[C@H]1CNC(=O)[C@@H]1C(=O)OCC	238796731	572419183	/nfs/dbraw/zinc/41/91/83/572419183.db2.gz	JKWBTTDAJZNBMU-HTQZYQBOSA-N	0	0	197.234	0.488	10	30		ACEERN
CCOC(=O)[C@@](C)(O)[C@H](C)C=O	238797449	572419206	/nfs/dbraw/zinc/41/92/06/572419206.db2.gz	BEMBQCJVZVKYGQ-SVRRBLITSA-N	0	0	174.196	0.136	10	30		ACEERN
COC(Cn1ccnc1C#N)OC	87338931	572419294	/nfs/dbraw/zinc/41/92/94/572419294.db2.gz	IHQDRUZZEAFXSD-UHFFFAOYSA-N	0	0	181.195	0.374	10	30		ACEERN
CCOC(=O)[C@@](C)(O)[C@H](C=O)CC	238797441	572419322	/nfs/dbraw/zinc/41/93/22/572419322.db2.gz	IPRAJINOEDUBTB-CBAPKCEASA-N	0	0	188.223	0.526	10	30		ACEERN
CCOC(=O)[C@@](C)(C#N)C(C)=O	238797268	572419355	/nfs/dbraw/zinc/41/93/55/572419355.db2.gz	JPFLFCNYCPCUPQ-QMMMGPOBSA-N	0	0	169.180	0.668	10	30		ACEERN
CCOC(=O)[C@H]1[C@@H](C=O)CC[C@H]1O	238796934	572419371	/nfs/dbraw/zinc/41/93/71/572419371.db2.gz	DSBNNQNHLSVKKL-PRJMDXOYSA-N	0	0	186.207	0.136	10	30		ACEERN
C#C[C@@H](O)C[C@@H]1CCOC1	307228540	572419389	/nfs/dbraw/zinc/41/93/89/572419389.db2.gz	IULQZVWKGKABMN-JGVFFNPUSA-N	0	0	140.182	0.407	10	30		ACEERN
CCOC(=O)[C@@]1(CC=O)CCCC1=O	238797747	572419427	/nfs/dbraw/zinc/41/94/27/572419427.db2.gz	BGRGIRRJUFJCIE-SNVBAGLBSA-N	0	0	198.218	0.878	10	30		ACEERN
CN[C@H](C#N)CCn1ccnc1C#N	87342624	572419464	/nfs/dbraw/zinc/41/94/64/572419464.db2.gz	JUYNYHLHOKUQCU-QMMMGPOBSA-N	0	0	189.222	0.256	10	30		ACEERN
C=C(C)[C@@](C)(C(N)=O)C(=O)OCC	238797271	572419513	/nfs/dbraw/zinc/41/95/13/572419513.db2.gz	OYJRHSZOJKYAQD-VIFPVBQESA-N	0	0	185.223	0.617	10	30		ACEERN
COC[C@@H](C)n1ccnc1/C(N)=N/O	87344105	572419547	/nfs/dbraw/zinc/41/95/47/572419547.db2.gz	GEPLXJWZXHWGNE-ZCFIWIBFSA-N	0	0	198.226	0.185	10	30		ACEERN
C=CC[C@@](C#N)(NC=O)C(=O)OCC	238797488	572419570	/nfs/dbraw/zinc/41/95/70/572419570.db2.gz	IELHNKCGVWPSJI-VIFPVBQESA-N	0	0	196.206	0.134	10	30		ACEERN
C#C[C@@H](NC(=O)CC)[C@@H]1CCOC1	307281311	572419590	/nfs/dbraw/zinc/41/95/90/572419590.db2.gz	FVBIKDCWFXGGPZ-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C[C@]1(C(=O)OCC)C[C@@H]1C=O	238797721	572419662	/nfs/dbraw/zinc/41/96/62/572419662.db2.gz	ZGQYGMSJLCWOTK-APPZFPTMSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C1C(=O)O[C@@H]2CC[C@H](O)[C@]12C	307278969	572419760	/nfs/dbraw/zinc/41/97/60/572419760.db2.gz	VTLQKOFJOFJIEW-OOZYFLPDSA-N	0	0	168.192	0.629	10	30		ACEERN
C=C[C@]1(C)C[C@@H](O)C(=O)O1	307210510	572421340	/nfs/dbraw/zinc/42/13/40/572421340.db2.gz	QXTLYSCODDFODT-IYSWYEEDSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C[C@]1(C(=O)OCC)C[C@H]1C=O	238797722	572420109	/nfs/dbraw/zinc/42/01/09/572420109.db2.gz	ZGQYGMSJLCWOTK-CBAPKCEASA-N	0	0	168.192	0.941	10	30		ACEERN
COC[C@H](C)n1ccnc1/C(N)=N/O	87344103	572420128	/nfs/dbraw/zinc/42/01/28/572420128.db2.gz	GEPLXJWZXHWGNE-LURJTMIESA-N	0	0	198.226	0.185	10	30		ACEERN
C=C(CO)[C@@H](C)[C@@H](C)O	307228335	572420235	/nfs/dbraw/zinc/42/02/35/572420235.db2.gz	XZCKTIFQDPVKNU-RNFRBKRXSA-N	0	0	130.187	0.552	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](C)C[C@@H](O)C1	307206290	572420252	/nfs/dbraw/zinc/42/02/52/572420252.db2.gz	HMERWJCFQWJMTO-IWSPIJDZSA-N	0	0	199.250	0.328	10	30		ACEERN
C#CCC[C@]1(CCC)NC(=O)NC1=O	238237780	572420291	/nfs/dbraw/zinc/42/02/91/572420291.db2.gz	NUGFTRCUDNXFAX-JTQLQIEISA-N	0	0	194.234	0.778	10	30		ACEERN
C#C[C@]1(O)CCN(CC(F)(F)F)C1	307207278	572420316	/nfs/dbraw/zinc/42/03/16/572420316.db2.gz	MKDSBHICUMWELL-ZETCQYMHSA-N	0	0	193.168	0.619	10	30		ACEERN
C[Si](C)(C)C#CC1[C@H](CO)[C@H]1CO	307292374	572420388	/nfs/dbraw/zinc/42/03/88/572420388.db2.gz	BNQXCADYIXSGFL-UWVGGRQHSA-N	0	0	198.338	0.714	10	30		ACEERN
C=C[C@H](O)[C@@H](C#N)C(=O)OCC	238798037	572420426	/nfs/dbraw/zinc/42/04/26/572420426.db2.gz	NUNLLSDXDCGMEZ-RQJHMYQMSA-N	0	0	169.180	0.236	10	30		ACEERN
CC(=O)C#Cc1ccc(CO)cn1	307244676	572420438	/nfs/dbraw/zinc/42/04/38/572420438.db2.gz	LMEVCYJRTLRVPD-UHFFFAOYSA-N	0	0	175.187	0.514	10	30		ACEERN
CCOC(=O)C1=C(O)C[C@@H](C=O)[C@@H]1C	238796781	572420540	/nfs/dbraw/zinc/42/05/40/572420540.db2.gz	QAECRRSRKIRQBK-ACLDMZEESA-N	0	0	198.218	0.590	10	30		ACEERN
CC#CC(=O)N1CC[C@@](C)(CO)C1	307207847	572420594	/nfs/dbraw/zinc/42/05/94/572420594.db2.gz	NHEUIIIUVUXMTN-SNVBAGLBSA-N	0	0	181.235	0.241	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@H]1[C@@H](O)C(C)C	238796690	572420630	/nfs/dbraw/zinc/42/06/30/572420630.db2.gz	MBCAEBHASOUQFX-XLPZGREQSA-N	0	0	188.223	0.334	10	30		ACEERN
C#CCN[S@](=O)CCC	307200895	572420829	/nfs/dbraw/zinc/42/08/29/572420829.db2.gz	BVVIMKXVLLIUSE-SECBINFHSA-N	0	0	145.227	0.283	10	30		ACEERN
Cc1ncc(C#CCCO)n1C	307275612	572420834	/nfs/dbraw/zinc/42/08/34/572420834.db2.gz	RNRGRQQJBNPVLC-UHFFFAOYSA-N	0	0	164.208	0.462	10	30		ACEERN
C=CC[C@]1(C(=O)OCC)NC=CC1=O	238797746	572420932	/nfs/dbraw/zinc/42/09/32/572420932.db2.gz	ZYNORNGAVQGPHZ-JTQLQIEISA-N	0	0	195.218	0.550	10	30		ACEERN
CCCOC(=N)NOC(=O)OCC	238235770	572420937	/nfs/dbraw/zinc/42/09/37/572420937.db2.gz	FXOJSEAXKZDNOO-UHFFFAOYSA-N	0	0	190.199	0.816	10	30		ACEERN
C=C[C@H](C)[C@@](C)(O)[C@H](C)O	307201039	572421008	/nfs/dbraw/zinc/42/10/08/572421008.db2.gz	DRAYZQVMADCPOS-BIIVOSGPSA-N	0	0	144.214	0.940	10	30		ACEERN
CCN[C@@H](C#N)Cn1ccnc1C#N	87342607	572421204	/nfs/dbraw/zinc/42/12/04/572421204.db2.gz	XRHYCFWWSFOQKH-QMMMGPOBSA-N	0	0	189.222	0.256	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CCO[C@@H](O)C1	307222263	572421249	/nfs/dbraw/zinc/42/12/49/572421249.db2.gz	YTTQSWRGFUCTQM-DJLDLDEBSA-N	0	0	172.224	0.526	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)C(C)(C)C1	307242653	572421272	/nfs/dbraw/zinc/42/12/72/572421272.db2.gz	SDMFJFPPXOJLLY-MRVPVSSYSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCSC1=NC(=O)CS1	307273331	572422766	/nfs/dbraw/zinc/42/27/66/572422766.db2.gz	WGKRKBMVYSMEQI-UHFFFAOYSA-N	0	0	171.246	0.982	10	30		ACEERN
C=C[C@H](O)COC(=O)CCC	238238302	572421315	/nfs/dbraw/zinc/42/13/15/572421315.db2.gz	HZOGNZCXZRTCMH-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C1C=C(C)[C@H](O)C[C@@H]1O	307297100	572421328	/nfs/dbraw/zinc/42/13/28/572421328.db2.gz	RQFOWSOSDPGXGB-JGVFFNPUSA-N	0	0	140.182	0.614	10	30		ACEERN
CCOC(=O)[C@@H]1[C@@H](O)CC[C@@H]1C=O	238796837	572421472	/nfs/dbraw/zinc/42/14/72/572421472.db2.gz	DSBNNQNHLSVKKL-CSMHCCOUSA-N	0	0	186.207	0.136	10	30		ACEERN
CCOC(=O)[C@@](C#N)(CC)CO	238797473	572421434	/nfs/dbraw/zinc/42/14/34/572421434.db2.gz	RQRBJJXGEUGAFJ-MRVPVSSYSA-N	0	0	171.196	0.462	10	30		ACEERN
C#C[C@@H](O)[C@]1(C)CCCCO1	307267644	572421518	/nfs/dbraw/zinc/42/15/18/572421518.db2.gz	DUGKDGGQVAONPH-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=CC[C@](C#N)(CO)C(=O)OCC	238797491	572421540	/nfs/dbraw/zinc/42/15/40/572421540.db2.gz	NXMCJBSPSIBQQX-VIFPVBQESA-N	0	0	183.207	0.628	10	30		ACEERN
CCOC(=O)[C@@](C)(O)[C@@H](C)C=O	238797438	572421576	/nfs/dbraw/zinc/42/15/76/572421576.db2.gz	BEMBQCJVZVKYGQ-XPUUQOCRSA-N	0	0	174.196	0.136	10	30		ACEERN
C=C[C@@H](O)[C@@H](C#N)C(=O)OCC	238798041	572421587	/nfs/dbraw/zinc/42/15/87/572421587.db2.gz	NUNLLSDXDCGMEZ-RNFRBKRXSA-N	0	0	169.180	0.236	10	30		ACEERN
CCOC(=O)[C@@](C#N)(CC)NC(C)=O	238797479	572421635	/nfs/dbraw/zinc/42/16/35/572421635.db2.gz	COCHZUKPLKGRHC-VIFPVBQESA-N	0	0	198.222	0.358	10	30		ACEERN
CC#C[C@@]1(O)CCCOCC1	307243557	572421726	/nfs/dbraw/zinc/42/17/26/572421726.db2.gz	SYDSNSRSPPDMDT-SECBINFHSA-N	0	0	154.209	0.941	10	30		ACEERN
C#C[C@@]1(O)CSC[C@H]1C	307278629	572423887	/nfs/dbraw/zinc/42/38/87/572423887.db2.gz	UZTQVEVQOLUIGV-RNFRBKRXSA-N	0	0	142.223	0.734	10	30		ACEERN
C#CCC(=O)N1CC[C@H](O)C(C)(C)C1	307273536	572421785	/nfs/dbraw/zinc/42/17/85/572421785.db2.gz	WWQIOOHRYGPGGR-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
CCOC(=O)[C@@]1(C(C)=O)O[C@@H]1C	238797563	572421793	/nfs/dbraw/zinc/42/17/93/572421793.db2.gz	LAEBYZBMCDYDCK-SVRRBLITSA-N	0	0	172.180	0.296	10	30		ACEERN
C#CC(=O)N(C)CCC=C	307219102	572421805	/nfs/dbraw/zinc/42/18/05/572421805.db2.gz	NYAVGPQUYDMOLJ-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
CC#CCN=[S@@](N)(=O)CCC	404513318	572421814	/nfs/dbraw/zinc/42/18/14/572421814.db2.gz	GWRZRDBAZDCPAM-LLVKDONJSA-N	0	0	174.269	0.761	10	30		ACEERN
C=CCNC(=O)[C@@H]1O[C@@H]1CCC	238237810	572421902	/nfs/dbraw/zinc/42/19/02/572421902.db2.gz	BEWJDOYDVPWOIP-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
CCOC(=O)[C@]1(CO)C=CC(=O)CC1	238797763	572421925	/nfs/dbraw/zinc/42/19/25/572421925.db2.gz	USRSOIYAZUJTBF-SNVBAGLBSA-N	0	0	198.218	0.447	10	30		ACEERN
N/C(=N/O)c1nccn1CCC1CC1	87344119	572422017	/nfs/dbraw/zinc/42/20/17/572422017.db2.gz	QIDHYYANGPDJPK-UHFFFAOYSA-N	0	0	194.238	0.778	10	30		ACEERN
C#CCCN[C@H]1C[C@@H](C)OC1=O	307284919	572423900	/nfs/dbraw/zinc/42/39/00/572423900.db2.gz	LPMMNZNIBDDFJD-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
CCN[C@H](C#N)Cn1ccnc1C#N	87342604	572422290	/nfs/dbraw/zinc/42/22/90/572422290.db2.gz	XRHYCFWWSFOQKH-MRVPVSSYSA-N	0	0	189.222	0.256	10	30		ACEERN
CCCCn1ccnc1/C(N)=N/O	87344057	572422356	/nfs/dbraw/zinc/42/23/56/572422356.db2.gz	DKEAEUFLIRAGSW-UHFFFAOYSA-N	0	0	182.227	0.778	10	30		ACEERN
C=C1C=C(C)[C@@H](O)C[C@H]1O	307297101	572422572	/nfs/dbraw/zinc/42/25/72/572422572.db2.gz	RQFOWSOSDPGXGB-SFYZADRCSA-N	0	0	140.182	0.614	10	30		ACEERN
C#CCNC(=O)[C@H](N)c1ccco1	307221473	572422590	/nfs/dbraw/zinc/42/25/90/572422590.db2.gz	YBJBDGIPBZLQRM-MRVPVSSYSA-N	0	0	178.191	0.029	10	30		ACEERN
C=C(C)CNC(=O)c1c[nH]c(=O)[nH]1	307219857	572422620	/nfs/dbraw/zinc/42/26/20/572422620.db2.gz	OMHMRNUHTBBCCD-UHFFFAOYSA-N	0	0	181.195	0.009	10	30		ACEERN
CC#CC(=O)N(C)Cc1ccc[nH]1	307296745	572422783	/nfs/dbraw/zinc/42/27/83/572422783.db2.gz	OWBGEKOLJJHYGJ-UHFFFAOYSA-N	0	0	176.219	0.996	10	30		ACEERN
CN[C@@H](C#N)CCn1ccnc1C#N	87342626	572422828	/nfs/dbraw/zinc/42/28/28/572422828.db2.gz	JUYNYHLHOKUQCU-MRVPVSSYSA-N	0	0	189.222	0.256	10	30		ACEERN
C=CCOc1nc(N)ncc1[N+](=O)[O-]	236364248	572422834	/nfs/dbraw/zinc/42/28/34/572422834.db2.gz	FFOWXRGQNLLVCP-UHFFFAOYSA-N	0	0	196.166	0.532	10	30		ACEERN
CCOC(=O)[C@@H]1CCC(=CC(C)=O)N1	238796047	572422860	/nfs/dbraw/zinc/42/28/60/572422860.db2.gz	XFDRFTZEYGSBKG-ORZBULNSSA-N	0	0	197.234	0.774	10	30		ACEERN
C=C[C@H](C(=O)[O-])N1CCO[C@@H](C)[C@@H]1C	307223758	572422865	/nfs/dbraw/zinc/42/28/65/572422865.db2.gz	AAZXJGAHOGGLAR-XHNCKOQMSA-N	0	0	199.250	0.735	10	30		ACEERN
COC(=O)[C@H](C)N=Cc1c[nH]cn1	238798540	572422905	/nfs/dbraw/zinc/42/29/05/572422905.db2.gz	VLBGHGRELAMMPX-ONUAPLEPSA-N	0	0	181.195	0.390	10	30		ACEERN
COC(=O)[C@H](C)C(=O)CCC=O	238798547	572422933	/nfs/dbraw/zinc/42/29/33/572422933.db2.gz	JPJUPWBIWANHGN-ZCFIWIBFSA-N	0	0	172.180	0.344	10	30		ACEERN
CCOCCn1ccnc1/C(N)=N/O	87344079	572422950	/nfs/dbraw/zinc/42/29/50/572422950.db2.gz	IDNHSGMUUVNJDA-UHFFFAOYSA-N	0	0	198.226	0.014	10	30		ACEERN
C#CC1(C)[C@H](O)CC[C@H]1O	307284997	572422978	/nfs/dbraw/zinc/42/29/78/572422978.db2.gz	KASVPOCEQOFTOB-RNFRBKRXSA-N	0	0	140.182	0.142	10	30		ACEERN
C=C[C@@H](O)COC(=O)CCC	238238691	572423957	/nfs/dbraw/zinc/42/39/57/572423957.db2.gz	HZOGNZCXZRTCMH-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
CCOC(=O)[C@@H](C=O)CC#N	238798439	572423270	/nfs/dbraw/zinc/42/32/70/572423270.db2.gz	RGOFYAQJJQJKDF-ZCFIWIBFSA-N	0	0	155.153	0.278	10	30		ACEERN
COC(=O)[C@H](C)C(=O)CCCC=O	238798549	572423502	/nfs/dbraw/zinc/42/35/02/572423502.db2.gz	GJHKGSJDWKWUIO-SSDOTTSWSA-N	0	0	186.207	0.734	10	30		ACEERN
C=C[C@@](C)(CO)N[C@@H](C)C(=O)OC	238798861	572423543	/nfs/dbraw/zinc/42/35/43/572423543.db2.gz	PYBHLAFGJLJBBV-CBAPKCEASA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cnc(N)cn1	307221620	572423572	/nfs/dbraw/zinc/42/35/72/572423572.db2.gz	PWBDJINTRGEJLM-LURJTMIESA-N	0	0	192.222	0.363	10	30		ACEERN
C#CC(=O)Nc1nc(COC)cs1	307211206	572423599	/nfs/dbraw/zinc/42/35/99/572423599.db2.gz	SGUHINFLWSBKNJ-UHFFFAOYSA-N	0	0	196.231	0.861	10	30		ACEERN
C[C@@H](C#N)CN(C)/C=C\C(=O)[O-]	211623876	572423688	/nfs/dbraw/zinc/42/36/88/572423688.db2.gz	FQTKQLYZKUYYSO-AVALRIAPSA-N	0	0	168.196	0.676	10	30		ACEERN
C#CCCN[C@@H]1C[C@H](C)OC1=O	307284916	572423760	/nfs/dbraw/zinc/42/37/60/572423760.db2.gz	LPMMNZNIBDDFJD-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CC[C@H](O)CC#CCOC	196622806	572423817	/nfs/dbraw/zinc/42/38/17/572423817.db2.gz	LVAZEEHPSKHYEE-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C=C[C@H]([NH2+]C1(C)CC1)C(=O)[O-]	300991093	572423837	/nfs/dbraw/zinc/42/38/37/572423837.db2.gz	FYEFLUNEDPOMEH-LURJTMIESA-N	0	0	155.197	0.768	10	30		ACEERN
CC[C@@H](C)[C@H](NCC#N)C(=O)OC	238798177	572424040	/nfs/dbraw/zinc/42/40/40/572424040.db2.gz	PHFFKZRFFZJLFK-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C1C(=O)O[C@@H]2CC[C@H](O)[C@@]12C	307278968	572424116	/nfs/dbraw/zinc/42/41/16/572424116.db2.gz	VTLQKOFJOFJIEW-LKEWCRSYSA-N	0	0	168.192	0.629	10	30		ACEERN
CCCC[NH2+]CCC(=O)NO	238238527	572424216	/nfs/dbraw/zinc/42/42/16/572424216.db2.gz	XDXNWEKKHPEMAB-UHFFFAOYSA-N	0	0	160.217	0.272	10	30		ACEERN
C#CCCCN1C(=O)[C@H]2CC[C@@H]2C1=O	307280046	572424222	/nfs/dbraw/zinc/42/42/22/572424222.db2.gz	YFCSZHOGYDMWJY-IUCAKERBSA-N	0	0	191.230	0.795	10	30		ACEERN
C#C[C@H](CCC1CC1)NN	307248405	572424254	/nfs/dbraw/zinc/42/42/54/572424254.db2.gz	HVEQTDIABQKWFA-MRVPVSSYSA-N	0	0	138.214	0.642	10	30		ACEERN
C#C[C@H](C)NCc1nnc(C)s1	307206439	572424309	/nfs/dbraw/zinc/42/43/09/572424309.db2.gz	IJQNJMWJURUOAY-LURJTMIESA-N	0	0	181.264	0.958	10	30		ACEERN
CCOC(=O)[C@@H]1CC[C@H](CC#N)CN1	238796001	572424445	/nfs/dbraw/zinc/42/44/45/572424445.db2.gz	XWICTGMJPGJPMU-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H]1CCN(O)C(=O)C1	104831762	572424450	/nfs/dbraw/zinc/42/44/50/572424450.db2.gz	MQDXLDAKWZUTGX-RXMQYKEDSA-N	0	0	129.159	0.634	10	30		ACEERN
COC[C@@](C)(C#N)N(C)C	53199836	572424516	/nfs/dbraw/zinc/42/45/16/572424516.db2.gz	AQSIRCQACPYLDC-SSDOTTSWSA-N	0	0	142.202	0.477	10	30		ACEERN
C=C[C@@H](C)ONC1COC1	307233741	572424582	/nfs/dbraw/zinc/42/45/82/572424582.db2.gz	QSFAKMYBALLHAP-ZCFIWIBFSA-N	0	0	143.186	0.481	10	30		ACEERN
COCOCC1=CC(=O)CC1	196633801	572424680	/nfs/dbraw/zinc/42/46/80/572424680.db2.gz	QAXHAQQNDWIUFQ-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
COC(=O)CNCC1(CC#N)CC1	83853499	572424731	/nfs/dbraw/zinc/42/47/31/572424731.db2.gz	WJPSNPSFROJBPW-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
O=C1C=C2C[S@@](=O)C[C@@H]2C1	196632086	572424746	/nfs/dbraw/zinc/42/47/46/572424746.db2.gz	FIXMGMLKXXYUNU-QUBYGPBYSA-N	0	0	156.206	0.264	10	30		ACEERN
CC#CC(=O)N1CC[C@](C)(CO)C1	307207846	572424752	/nfs/dbraw/zinc/42/47/52/572424752.db2.gz	NHEUIIIUVUXMTN-JTQLQIEISA-N	0	0	181.235	0.241	10	30		ACEERN
O=C[C@@]1(Cl)CCOC1=O	196632467	572424779	/nfs/dbraw/zinc/42/47/79/572424779.db2.gz	XZHMCWQITGVTBW-YFKPBYRVSA-N	0	0	148.545	0.110	10	30		ACEERN
C#CCN(C)c1ncc(N)cc1C#N	307209009	572424798	/nfs/dbraw/zinc/42/47/98/572424798.db2.gz	KSYGAQAKVYILOZ-UHFFFAOYSA-N	0	0	186.218	0.605	10	30		ACEERN
C=CC[C@H](C)[C@H]1O[C@H]1CO	307214735	572424870	/nfs/dbraw/zinc/42/48/70/572424870.db2.gz	KQLIGLNXOWSCGH-BIIVOSGPSA-N	0	0	142.198	0.958	10	30		ACEERN
C[C@@H](CCCO)N[C@H](C)C#N	87359373	572424925	/nfs/dbraw/zinc/42/49/25/572424925.db2.gz	LNFLVQNMXTWEQS-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
C#CC(=O)N(CC)c1ncc[nH]1	307296801	572424933	/nfs/dbraw/zinc/42/49/33/572424933.db2.gz	RDZCJDPSUGLXDK-UHFFFAOYSA-N	0	0	163.180	0.396	10	30		ACEERN
C=C1CCCN(CC(=O)NCC)C1	307211540	572424975	/nfs/dbraw/zinc/42/49/75/572424975.db2.gz	SYWDXJRTNFOQPS-UHFFFAOYSA-N	0	0	182.267	0.775	10	30		ACEERN
O=C1C=C2C[S@](=O)C[C@H]2C1	196632051	572425066	/nfs/dbraw/zinc/42/50/66/572425066.db2.gz	FIXMGMLKXXYUNU-LDWIPMOCSA-N	0	0	156.206	0.264	10	30		ACEERN
C=CC[C@H]1C(=O)O[C@@H](O)[C@@H]1C=C	307206688	572425114	/nfs/dbraw/zinc/42/51/14/572425114.db2.gz	HUEXIMOZFCPRCH-BWZBUEFSSA-N	0	0	168.192	0.856	10	30		ACEERN
O=C1C=C2C[S@](=O)C[C@@H]2C1	196632062	572425115	/nfs/dbraw/zinc/42/51/15/572425115.db2.gz	FIXMGMLKXXYUNU-WKEGUHRASA-N	0	0	156.206	0.264	10	30		ACEERN
C=CCNC(=O)O[C@@H](C)C(=O)OC	238798872	572425188	/nfs/dbraw/zinc/42/51/88/572425188.db2.gz	LLQMDXXZQQSMPJ-LURJTMIESA-N	0	0	187.195	0.460	10	30		ACEERN
O=C[C@]1(Cl)CCOC1=O	196632456	572425211	/nfs/dbraw/zinc/42/52/11/572425211.db2.gz	XZHMCWQITGVTBW-RXMQYKEDSA-N	0	0	148.545	0.110	10	30		ACEERN
C[C@@H]1OCCC2=C1C(=O)C=CC2=O	196636269	572426076	/nfs/dbraw/zinc/42/60/76/572426076.db2.gz	HMSAWMLLYUGVBO-LURJTMIESA-N	0	0	178.187	0.800	10	30		ACEERN
COC(=O)/C=C\N(C)C[C@H](C)C#N	211623958	572425302	/nfs/dbraw/zinc/42/53/02/572425302.db2.gz	NQFFZGXAIMSUHN-PULIVWKDSA-N	0	0	182.223	0.765	10	30		ACEERN
CSC(C#N)(SC)C(N)=O	196626182	572425345	/nfs/dbraw/zinc/42/53/45/572425345.db2.gz	ONYFKKFMCFIHFV-UHFFFAOYSA-N	0	0	176.266	0.418	10	30		ACEERN
CCOC(=O)[C@H](CC)NCCS	238798560	572425381	/nfs/dbraw/zinc/42/53/81/572425381.db2.gz	JBWABYXHVCAMQQ-ZETCQYMHSA-N	0	0	191.296	0.848	10	30		ACEERN
C=C[C@@H]1[C@@H](O)C[C@@H]2OC(=O)C[C@@H]21	307258321	572425516	/nfs/dbraw/zinc/42/55/16/572425516.db2.gz	FOIIZBCBQCDEKU-YWIQKCBGSA-N	0	0	168.192	0.485	10	30		ACEERN
C#C[C@H](C)O[C@H](C)[C@@H](C)O	196636685	572425568	/nfs/dbraw/zinc/42/55/68/572425568.db2.gz	WTCSTPCFRWZLJJ-XLPZGREQSA-N	0	0	142.198	0.794	10	30		ACEERN
C=C[C@](C)(CO)N[C@@H](C)C(=O)OC	238798854	572425577	/nfs/dbraw/zinc/42/55/77/572425577.db2.gz	PYBHLAFGJLJBBV-IONNQARKSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCC[C@]1(O)CCS(=O)(=O)C1	307221272	572425588	/nfs/dbraw/zinc/42/55/88/572425588.db2.gz	IQJWFWIRPFBLSX-QMMMGPOBSA-N	0	0	190.264	0.502	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@@H]1CCCO1	307202213	572425621	/nfs/dbraw/zinc/42/56/21/572425621.db2.gz	FNVQTLRKMKHIJA-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
CC=NNC[C@@H](C)C#N	687827587	572425666	/nfs/dbraw/zinc/42/56/66/572425666.db2.gz	BVFAFAVICUHYQM-LURJTMIESA-N	0	0	125.175	0.741	10	30		ACEERN
COC[C@](C)(C#N)N(C)C	53199835	572425680	/nfs/dbraw/zinc/42/56/80/572425680.db2.gz	AQSIRCQACPYLDC-ZETCQYMHSA-N	0	0	142.202	0.477	10	30		ACEERN
O=C[C@]1(Cl)CCCC1=O	196632408	572425756	/nfs/dbraw/zinc/42/57/56/572425756.db2.gz	BXNQTCBUSXWYLL-ZCFIWIBFSA-N	0	0	146.573	0.916	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)CCCO	87359371	572425761	/nfs/dbraw/zinc/42/57/61/572425761.db2.gz	LNFLVQNMXTWEQS-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
C=CC[C@@](C)(O)CO	196636580	572425834	/nfs/dbraw/zinc/42/58/34/572425834.db2.gz	FAXVDSOZRPJENM-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
C#C[C@H](C)O[C@@H](C)[C@@H](C)O	196636665	572425942	/nfs/dbraw/zinc/42/59/42/572425942.db2.gz	WTCSTPCFRWZLJJ-RNJXMRFFSA-N	0	0	142.198	0.794	10	30		ACEERN
C[C@H]1CCN(O)C(=O)C1	104831764	572426139	/nfs/dbraw/zinc/42/61/39/572426139.db2.gz	MQDXLDAKWZUTGX-YFKPBYRVSA-N	0	0	129.159	0.634	10	30		ACEERN
COC(=O)[C@H](C)[C@H]1CC[C@@H](C=O)O1	238798995	572426145	/nfs/dbraw/zinc/42/61/45/572426145.db2.gz	SFYMAYCCGCFNOG-GJMOJQLCSA-N	0	0	186.207	0.542	10	30		ACEERN
C=C[C@@H]1OC(C)(C)OC[C@H]1O	307212769	572426198	/nfs/dbraw/zinc/42/61/98/572426198.db2.gz	WFTYUZNDMGTQIL-RQJHMYQMSA-N	0	0	158.197	0.685	10	30		ACEERN
CC#CCN1CC(C(=O)NCC)C1	307210180	572426211	/nfs/dbraw/zinc/42/62/11/572426211.db2.gz	QOEDWSSETMBSGR-UHFFFAOYSA-N	0	0	180.251	0.078	10	30		ACEERN
O=C[C@@]1(Cl)CCCC1=O	196632419	572426239	/nfs/dbraw/zinc/42/62/39/572426239.db2.gz	BXNQTCBUSXWYLL-LURJTMIESA-N	0	0	146.573	0.916	10	30		ACEERN
C=C(C)[C@]12CC[C@](C)(O1)[C@@H](O)[C@H]2O	307238776	572426243	/nfs/dbraw/zinc/42/62/43/572426243.db2.gz	OYJGAIQOGCDXKQ-JXUBOQSCSA-N	0	0	184.235	0.606	10	30		ACEERN
C=CCN1C(=O)C(C)(C)S1(=O)=O	307284544	572426279	/nfs/dbraw/zinc/42/62/79/572426279.db2.gz	LGJGYCYNSAPHEI-UHFFFAOYSA-N	0	0	189.236	0.123	10	30		ACEERN
C[C@H](C#N)N[C@H](C)CCCO	87359374	572426353	/nfs/dbraw/zinc/42/63/53/572426353.db2.gz	LNFLVQNMXTWEQS-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
CC=NNC[C@H](C)C#N	687827588	572426392	/nfs/dbraw/zinc/42/63/92/572426392.db2.gz	BVFAFAVICUHYQM-ZCFIWIBFSA-N	0	0	125.175	0.741	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)CCCO	87359372	572426453	/nfs/dbraw/zinc/42/64/53/572426453.db2.gz	LNFLVQNMXTWEQS-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
CC#C[C@]1(O)CC[N@H+](C)C[C@H]1C	307286905	572426466	/nfs/dbraw/zinc/42/64/66/572426466.db2.gz	SKLMEILQOWUALE-ZJUUUORDSA-N	0	0	167.252	0.712	10	30		ACEERN
O=C1C=C2C[S@@](=O)C[C@H]2C1	196632074	572426470	/nfs/dbraw/zinc/42/64/70/572426470.db2.gz	FIXMGMLKXXYUNU-LHLIQPBNSA-N	0	0	156.206	0.264	10	30		ACEERN
CC[C@@H](O)CC#CCOC	196622816	572426485	/nfs/dbraw/zinc/42/64/85/572426485.db2.gz	LVAZEEHPSKHYEE-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
C#C[C@@H](CCC1CC1)NN	307248406	572426513	/nfs/dbraw/zinc/42/65/13/572426513.db2.gz	HVEQTDIABQKWFA-QMMMGPOBSA-N	0	0	138.214	0.642	10	30		ACEERN
C[C@H]1OCCC2=C1C(=O)C=CC2=O	196636257	572426545	/nfs/dbraw/zinc/42/65/45/572426545.db2.gz	HMSAWMLLYUGVBO-ZCFIWIBFSA-N	0	0	178.187	0.800	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307210069	572426573	/nfs/dbraw/zinc/42/65/73/572426573.db2.gz	LXTUJRPFGSGXHW-BRPSZJMVSA-N	0	0	193.246	0.407	10	30		ACEERN
C#CCn1cc(C#N)ccc1=O	307226484	572426661	/nfs/dbraw/zinc/42/66/61/572426661.db2.gz	BCUURXWNGLDPEK-UHFFFAOYSA-N	0	0	158.160	0.353	10	30		ACEERN
C=CCc1noc(CCOC)n1	308019740	572428210	/nfs/dbraw/zinc/42/82/10/572428210.db2.gz	SZCFLYGSPQHSOW-UHFFFAOYSA-N	0	0	168.196	0.987	10	30		ACEERN
COC(=O)[C@H](C)[C@@H]1CC[C@@H](C=O)O1	238798954	572426786	/nfs/dbraw/zinc/42/67/86/572426786.db2.gz	SFYMAYCCGCFNOG-CSMHCCOUSA-N	0	0	186.207	0.542	10	30		ACEERN
CC#C[C@@H](O)[C@H]1C[C@@H](OC)CC(=O)O1	307248529	572426793	/nfs/dbraw/zinc/42/67/93/572426793.db2.gz	NKQWKVDUUNTYMB-IWSPIJDZSA-N	0	0	198.218	0.091	10	30		ACEERN
C=C[C@H]1CC[C@H]2[C@H](C1)OC(=O)[C@@H]2O	307227587	572426827	/nfs/dbraw/zinc/42/68/27/572426827.db2.gz	WWXYDTAYYNCTFG-XSPKLOCKSA-N	0	0	182.219	0.875	10	30		ACEERN
C=C(C)C(=O)NCOC(=O)CCC	238238031	572426890	/nfs/dbraw/zinc/42/68/90/572426890.db2.gz	IWQBIYMVMPGATE-UHFFFAOYSA-N	0	0	185.223	0.980	10	30		ACEERN
COC(=O)[C@H](C)NCC1(CC#N)CC1	83853986	572426898	/nfs/dbraw/zinc/42/68/98/572426898.db2.gz	AEDSDRQZWBWYFK-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(=O)c1cnn(CCC=O)c1	308019827	572426901	/nfs/dbraw/zinc/42/69/01/572426901.db2.gz	UCUXAYYVYWOHGG-UHFFFAOYSA-N	0	0	166.180	0.675	10	30		ACEERN
C=C1C[C@@H](O)[C@@H](C)[C@@H](O)C1=C	307216219	572427143	/nfs/dbraw/zinc/42/71/43/572427143.db2.gz	BOMHPCXTIJKSRE-HLTSFMKQSA-N	0	0	154.209	0.860	10	30		ACEERN
CC#C/C=C1\C(=O)O[C@H](C)[C@@H]1O	307291771	572427167	/nfs/dbraw/zinc/42/71/67/572427167.db2.gz	LMTLZYLDQKHJNU-BQHCTPAVSA-N	0	0	166.176	0.242	10	30		ACEERN
C#C[C@H]1[C@@H]2OC(C)(C)O[C@H]2O[C@H]1CO	307226370	572427272	/nfs/dbraw/zinc/42/72/72/572427272.db2.gz	VNYMVXSJUYDTLM-RYPBNFRJSA-N	0	0	198.218	0.105	10	30		ACEERN
CC1=CC(=O)C(N2CCC2)=CC1=O	53224608	572427286	/nfs/dbraw/zinc/42/72/86/572427286.db2.gz	JKGONFTXNUSIHG-UHFFFAOYSA-N	0	0	177.203	0.674	10	30		ACEERN
C=C[C@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@H]2O	307227586	572427880	/nfs/dbraw/zinc/42/78/80/572427880.db2.gz	WWXYDTAYYNCTFG-UYXSQOIJSA-N	0	0	182.219	0.875	10	30		ACEERN
CO[C@@H](C)CNC(=O)[C@@H](C)S	234724490	572427572	/nfs/dbraw/zinc/42/75/72/572427572.db2.gz	ZLPDKUUGMLGENG-NTSWFWBYSA-N	0	0	177.269	0.456	10	30		ACEERN
CC#CC(=O)N[C@@H](CC)[C@H](C)O	307227131	572427515	/nfs/dbraw/zinc/42/75/15/572427515.db2.gz	GORJJJVWDUBFCQ-YUMQZZPRSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C(CO)[C@@H](C)[C@H](C)O	307228336	572427636	/nfs/dbraw/zinc/42/76/36/572427636.db2.gz	XZCKTIFQDPVKNU-RQJHMYQMSA-N	0	0	130.187	0.552	10	30		ACEERN
C=CC[C@]12CC[C@@H](O)[C@H]1O2	307232896	572427679	/nfs/dbraw/zinc/42/76/79/572427679.db2.gz	CBQBRASNSOEYNE-PRJMDXOYSA-N	0	0	140.182	0.855	10	30		ACEERN
COC(=O)[C@@H](C)NCC1(CC#N)CC1	83853987	572427756	/nfs/dbraw/zinc/42/77/56/572427756.db2.gz	AEDSDRQZWBWYFK-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](O)c1cn(C)nn1	307236304	572427895	/nfs/dbraw/zinc/42/78/95/572427895.db2.gz	VFCMMORGODHARW-LURJTMIESA-N	0	0	139.158	0.035	10	30		ACEERN
C#CC(=O)N1CCSC1	307263306	572427999	/nfs/dbraw/zinc/42/79/99/572427999.db2.gz	UZFIFMLJWPUNBP-UHFFFAOYSA-N	0	0	141.195	0.153	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnco1	307212026	572428050	/nfs/dbraw/zinc/42/80/50/572428050.db2.gz	UTOBBOHKUVDWOP-LURJTMIESA-N	0	0	165.148	0.853	10	30		ACEERN
CCOC(=O)CNCC1(CC#N)CC1	83853830	572428069	/nfs/dbraw/zinc/42/80/69/572428069.db2.gz	WKKMBLPPMQMXPN-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C#C[C@H](C)OC(=O)CSC	307208961	572428087	/nfs/dbraw/zinc/42/80/87/572428087.db2.gz	OYFSSBMLCCOMPX-LURJTMIESA-N	0	0	158.222	0.914	10	30		ACEERN
C=C(C)[C@@H]1C(=O)N[C@H]1[C@@H](C)C(=O)OC	238798960	572428097	/nfs/dbraw/zinc/42/80/97/572428097.db2.gz	FXBKJCGLDKWDPF-CSMHCCOUSA-N	0	0	197.234	0.486	10	30		ACEERN
CCCNC(=O)ONC1=NCCC1	238239356	572428342	/nfs/dbraw/zinc/42/83/42/572428342.db2.gz	SYUZSTFKLXPLEV-UHFFFAOYSA-N	0	0	185.227	0.820	10	30		ACEERN
C#C[C@H](O)C[C@@H]1CCOC1	307228542	572428340	/nfs/dbraw/zinc/42/83/40/572428340.db2.gz	IULQZVWKGKABMN-YUMQZZPRSA-N	0	0	140.182	0.407	10	30		ACEERN
CO[C@@H](C)CNC(=O)[C@H](C)S	234725374	572428299	/nfs/dbraw/zinc/42/82/99/572428299.db2.gz	ZLPDKUUGMLGENG-WDSKDSINSA-N	0	0	177.269	0.456	10	30		ACEERN
C#CCNc1ccc2nnc(C)n2n1	307290474	572428381	/nfs/dbraw/zinc/42/83/81/572428381.db2.gz	AYJONTKWCFVUEN-UHFFFAOYSA-N	0	0	187.206	0.478	10	30		ACEERN
C=C1C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]12	307213809	572428416	/nfs/dbraw/zinc/42/84/16/572428416.db2.gz	YQWJNLLYPZHWLQ-FXQIFTODSA-N	0	0	170.208	0.827	10	30		ACEERN
CC#C[C@](C)(O)c1ccncn1	307219632	572429041	/nfs/dbraw/zinc/42/90/41/572429041.db2.gz	HEGOQVWWDFLDSG-VIFPVBQESA-N	0	0	162.192	0.707	10	30		ACEERN
C#CCCN(C)OCC	307280130	572428512	/nfs/dbraw/zinc/42/85/12/572428512.db2.gz	YKHKFXWOLUOBCV-UHFFFAOYSA-N	0	0	127.187	0.893	10	30		ACEERN
C#CCOC(=O)c1cncnc1C	307216579	572428712	/nfs/dbraw/zinc/42/87/12/572428712.db2.gz	FPJQATSTKOPSLI-UHFFFAOYSA-N	0	0	176.175	0.575	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)CC	307245019	572428783	/nfs/dbraw/zinc/42/87/83/572428783.db2.gz	VKRLIWLEWPIETA-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
CN(C)C=NC(=O)N=C1CCCN1	308020290	572428885	/nfs/dbraw/zinc/42/88/85/572428885.db2.gz	SCOPXGYFNWTREB-UHFFFAOYSA-N	0	0	182.227	0.478	10	30		ACEERN
C#CCONC1CC(C)C1	307292853	572428919	/nfs/dbraw/zinc/42/89/19/572428919.db2.gz	OHHDPPHJUNIUKG-UHFFFAOYSA-N	0	0	139.198	0.939	10	30		ACEERN
C#C[C@@H]1[C@H](CO)O[C@H]2OC(C)(C)O[C@@H]21	307226373	572429020	/nfs/dbraw/zinc/42/90/20/572429020.db2.gz	VNYMVXSJUYDTLM-XAVMHZPKSA-N	0	0	198.218	0.105	10	30		ACEERN
C=C[C@H](O)c1cnnn1C	307239374	572429119	/nfs/dbraw/zinc/42/91/19/572429119.db2.gz	GKMVBGLUMVEDCW-LURJTMIESA-N	0	0	139.158	0.035	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C[C@H](OC)O1	307220670	572429192	/nfs/dbraw/zinc/42/91/92/572429192.db2.gz	OZSGDCICTJSHCK-XLPZGREQSA-N	0	0	158.197	0.685	10	30		ACEERN
C[C@@H](C#N)OCCSCC(N)=O	308019540	572429416	/nfs/dbraw/zinc/42/94/16/572429416.db2.gz	TXGDZHQIWDDQKB-LURJTMIESA-N	0	0	188.252	0.134	10	30		ACEERN
CC(C)CCNS(=O)(=O)CC#N	44509438	572433362	/nfs/dbraw/zinc/43/33/62/572433362.db2.gz	IZQCDIHDMNFBIV-UHFFFAOYSA-N	0	0	190.268	0.475	10	30		ACEERN
COC(=O)[C@H](C)NC(C)=CC(C)=O	238798756	572429589	/nfs/dbraw/zinc/42/95/89/572429589.db2.gz	XDLUWMZNWXYJBS-GJIOHYHPSA-N	0	0	185.223	0.630	10	30		ACEERN
C=C1C(=O)O[C@@H]2CC[C@@H](O)[C@]12C	307278967	572429746	/nfs/dbraw/zinc/42/97/46/572429746.db2.gz	VTLQKOFJOFJIEW-BHNWBGBOSA-N	0	0	168.192	0.629	10	30		ACEERN
C=C[C@@H](CO)[C@@H](C=C)CO	196637693	572429762	/nfs/dbraw/zinc/42/97/62/572429762.db2.gz	FTWXIOUHMZYEAY-YUMQZZPRSA-N	0	0	142.198	0.575	10	30		ACEERN
CC(=O)OC(C)(C)CC=O	196640025	572429768	/nfs/dbraw/zinc/42/97/68/572429768.db2.gz	HRZQXYZIIBBUSX-UHFFFAOYSA-N	0	0	144.170	0.917	10	30		ACEERN
C#C[C@]1(O)CSC[C@H]1C	307278630	572429836	/nfs/dbraw/zinc/42/98/36/572429836.db2.gz	UZTQVEVQOLUIGV-RQJHMYQMSA-N	0	0	142.223	0.734	10	30		ACEERN
C#CC(=O)N(CC)[C@@H](C)COC	308020395	572430110	/nfs/dbraw/zinc/43/01/10/572430110.db2.gz	UCUVTVSWQULUAP-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
C#C[C@@]1(O)CCN(C(=O)C(C)C)C1	307243025	572432664	/nfs/dbraw/zinc/43/26/64/572432664.db2.gz	SLCRJEYDBPTPMM-SNVBAGLBSA-N	0	0	181.235	0.239	10	30		ACEERN
CC1([C@](C)(C#N)NCCO)CC1	87364401	572430228	/nfs/dbraw/zinc/43/02/28/572430228.db2.gz	OXFHXMFCGBYKKA-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
C#CC(=O)N(CC)[C@H](C)COC	308020393	572430279	/nfs/dbraw/zinc/43/02/79/572430279.db2.gz	UCUVTVSWQULUAP-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
C=C1C[C@H](O)[C@H]2OC(C)(C)O[C@H]12	307213812	572430415	/nfs/dbraw/zinc/43/04/15/572430415.db2.gz	YQWJNLLYPZHWLQ-XLPZGREQSA-N	0	0	170.208	0.827	10	30		ACEERN
C=C[C@H](C)ONC1COC1	307233736	572430480	/nfs/dbraw/zinc/43/04/80/572430480.db2.gz	QSFAKMYBALLHAP-LURJTMIESA-N	0	0	143.186	0.481	10	30		ACEERN
C[C@H](CCCO)NC(=O)CS	87362398	572431189	/nfs/dbraw/zinc/43/11/89/572431189.db2.gz	KRUPIZGUQRRTFT-ZCFIWIBFSA-N	0	0	177.269	0.193	10	30		ACEERN
C#CCN[C@@](C)(C(=O)OC)C1(C)CC1	87364615	572430549	/nfs/dbraw/zinc/43/05/49/572430549.db2.gz	KZCMZFRRGBGBGA-NSHDSACASA-N	0	0	195.262	0.941	10	30		ACEERN
CC[C@H](CCO)CN[C@H](C)C#N	87366249	572430681	/nfs/dbraw/zinc/43/06/81/572430681.db2.gz	BPGDTGNLYIUGDV-RKDXNWHRSA-N	0	0	170.256	0.897	10	30		ACEERN
C[C@@H](CCCO)NC(=O)CS	87362397	572430698	/nfs/dbraw/zinc/43/06/98/572430698.db2.gz	KRUPIZGUQRRTFT-LURJTMIESA-N	0	0	177.269	0.193	10	30		ACEERN
CC(C)N(CCC#N)C[C@H]([NH3+])C(=O)[O-]	83832654	572430744	/nfs/dbraw/zinc/43/07/44/572430744.db2.gz	HHLIFBPCZJJLOQ-QMMMGPOBSA-N	0	0	199.254	0.022	10	30		ACEERN
CC[C@@H](CCO)CN[C@@H](C)C#N	87366243	572430757	/nfs/dbraw/zinc/43/07/57/572430757.db2.gz	BPGDTGNLYIUGDV-IUCAKERBSA-N	0	0	170.256	0.897	10	30		ACEERN
C=C1C=C(C)[C@@H](O)C[C@@H]1O	307297103	572430797	/nfs/dbraw/zinc/43/07/97/572430797.db2.gz	RQFOWSOSDPGXGB-YUMQZZPRSA-N	0	0	140.182	0.614	10	30		ACEERN
C#CCCN[C@H]1C[C@H](C)OC1=O	307284921	572430926	/nfs/dbraw/zinc/43/09/26/572430926.db2.gz	LPMMNZNIBDDFJD-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
CCOC=Nc1nc[nH]c1C(N)=O	308022616	572430948	/nfs/dbraw/zinc/43/09/48/572430948.db2.gz	KRRJIDCGGYBKJO-UHFFFAOYSA-N	0	0	182.183	0.205	10	30		ACEERN
C=C(C[C@H](O)CO)C(C)C	307315349	572431064	/nfs/dbraw/zinc/43/10/64/572431064.db2.gz	INUOCBXFRXFAOF-QMMMGPOBSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCCNC(=O)C1CC(=O)C1	307203329	572431198	/nfs/dbraw/zinc/43/11/98/572431198.db2.gz	GWGLTTMWFFSVSY-UHFFFAOYSA-N	0	0	165.192	0.105	10	30		ACEERN
CC#CCCCC(=O)NO	307312801	572431229	/nfs/dbraw/zinc/43/12/29/572431229.db2.gz	GRYFODPEDGDPFS-UHFFFAOYSA-N	0	0	141.170	0.685	10	30		ACEERN
CC(C)N(CCC#N)C[C@@H]([NH3+])C(=O)[O-]	83832656	572431282	/nfs/dbraw/zinc/43/12/82/572431282.db2.gz	HHLIFBPCZJJLOQ-MRVPVSSYSA-N	0	0	199.254	0.022	10	30		ACEERN
C#C[C@H](NN)C(C1CC1)C1CC1	308025252	572431289	/nfs/dbraw/zinc/43/12/89/572431289.db2.gz	WZSHULOAZHHXGP-VIFPVBQESA-N	0	0	164.252	0.888	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)N(C)[C@H](C)C1	307378336	572431318	/nfs/dbraw/zinc/43/13/18/572431318.db2.gz	CTGCYRSAWGBWDH-RKDXNWHRSA-N	0	0	182.267	0.723	10	30		ACEERN
CC[C@@H](O)CN=NC(C)CCO	308022828	572431479	/nfs/dbraw/zinc/43/14/79/572431479.db2.gz	WRTZUOWFHKWUCP-MRVPVSSYSA-N	0	0	174.244	0.105	10	30		ACEERN
C#CCN(C)C(=O)Nc1cocn1	307235553	572431500	/nfs/dbraw/zinc/43/15/00/572431500.db2.gz	GBAGMEWJAOZOTG-UHFFFAOYSA-N	0	0	179.179	0.772	10	30		ACEERN
C#CC(C)(C)[C@@H](C=O)C(=O)OC	238799057	572431703	/nfs/dbraw/zinc/43/17/03/572431703.db2.gz	MQRVQUCQOLCROA-ZETCQYMHSA-N	0	0	168.192	0.634	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)C=C(C)C1=O	300966189	572431711	/nfs/dbraw/zinc/43/17/11/572431711.db2.gz	ROBIBEGJRUTWLQ-SECBINFHSA-N	0	0	191.230	0.959	10	30		ACEERN
C#CC[C@H](CC#CCO)C(=O)OC	238799068	572431890	/nfs/dbraw/zinc/43/18/90/572431890.db2.gz	DHQQVVDBTIFNPH-SECBINFHSA-N	0	0	180.203	0.185	10	30		ACEERN
CC(=O)C(C)=NNc1cc(N)n[nH]1	308022099	572432124	/nfs/dbraw/zinc/43/21/24/572432124.db2.gz	OJAKPSDKKNUOTL-UHFFFAOYSA-N	0	0	181.199	0.369	10	30		ACEERN
C=C[C@@H]1CCO[C@@H]1CO	307247473	572432749	/nfs/dbraw/zinc/43/27/49/572432749.db2.gz	HLDHZZSNKUHINF-RNFRBKRXSA-N	0	0	128.171	0.570	10	30		ACEERN
CCNC=CC(N)=NC(=O)NCC	308022432	572432281	/nfs/dbraw/zinc/43/22/81/572432281.db2.gz	UNZPDFAERHVTJB-WAYWQWQTSA-N	0	0	184.243	0.196	10	30		ACEERN
C#CC[C@H](NC(C)(C)C)C(=O)OC	238799078	572432542	/nfs/dbraw/zinc/43/25/42/572432542.db2.gz	SECSHKZLIYZVNT-QMMMGPOBSA-N	0	0	183.251	0.939	10	30		ACEERN
COc1cccnc1[C@@](C)(O)C=O	235040909	572432586	/nfs/dbraw/zinc/43/25/86/572432586.db2.gz	SPXWGXCPFYYTGI-VIFPVBQESA-N	0	0	181.191	0.497	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@H](OC)O1	307220658	572432599	/nfs/dbraw/zinc/43/25/99/572432599.db2.gz	OZSGDCICTJSHCK-BWZBUEFSSA-N	0	0	158.197	0.685	10	30		ACEERN
N#Cc1ccccc1-c1ncn(N)c1N	236371330	572432623	/nfs/dbraw/zinc/43/26/23/572432623.db2.gz	YAPZEUYBAUNGAS-UHFFFAOYSA-N	0	0	199.217	0.718	10	30		ACEERN
CC[C@H](CCO)CN[C@@H](C)C#N	87366245	572432634	/nfs/dbraw/zinc/43/26/34/572432634.db2.gz	BPGDTGNLYIUGDV-DTWKUNHWSA-N	0	0	170.256	0.897	10	30		ACEERN
C#CCN[C@](C)(C(=O)OC)C1(C)CC1	87364614	572432644	/nfs/dbraw/zinc/43/26/44/572432644.db2.gz	KZCMZFRRGBGBGA-LLVKDONJSA-N	0	0	195.262	0.941	10	30		ACEERN
C=C[C@H]1[C@@H](O)C[C@@H]2OC(=O)C[C@@H]21	307258319	572432683	/nfs/dbraw/zinc/43/26/83/572432683.db2.gz	FOIIZBCBQCDEKU-NGJRWZKOSA-N	0	0	168.192	0.485	10	30		ACEERN
N#CCCCCN1C[C@H](O)CO1	308021985	572432703	/nfs/dbraw/zinc/43/27/03/572432703.db2.gz	UWVAVRFCJMKCSJ-QMMMGPOBSA-N	0	0	170.212	0.288	10	30		ACEERN
C=CC[C@@H]1[C@@H]2OC[C@@H](O2)[C@H](C)[C@H]1O	307254129	572432730	/nfs/dbraw/zinc/43/27/30/572432730.db2.gz	WYQZWOLWKVBQLT-SRQGCSHVSA-N	0	0	184.235	0.931	10	30		ACEERN
CC#CC[C@H](C(C)=O)C(=O)OC	238799084	572432735	/nfs/dbraw/zinc/43/27/35/572432735.db2.gz	GHVZMOVAIKYTJY-MRVPVSSYSA-N	0	0	168.192	0.778	10	30		ACEERN
NC(=O)N=Cc1ccc(O)cc1O	308022380	572432774	/nfs/dbraw/zinc/43/27/74/572432774.db2.gz	UJQLPJILWVHRSO-UHFFFAOYSA-N	0	0	180.163	0.595	10	30		ACEERN
C#C[C@@H](NN)C(C1CC1)C1CC1	308025251	572432829	/nfs/dbraw/zinc/43/28/29/572432829.db2.gz	WZSHULOAZHHXGP-SECBINFHSA-N	0	0	164.252	0.888	10	30		ACEERN
CC[C@H](O)CN=NC(C)CCO	308022830	572432836	/nfs/dbraw/zinc/43/28/36/572432836.db2.gz	WRTZUOWFHKWUCP-QMMMGPOBSA-N	0	0	174.244	0.105	10	30		ACEERN
C#CCc1cncn1C	307397601	572433008	/nfs/dbraw/zinc/43/30/08/572433008.db2.gz	RHLMFAOUVZWRMY-UHFFFAOYSA-N	0	0	120.155	0.596	10	30		ACEERN
CC[C@@H](CCO)CN[C@H](C)C#N	87366247	572433096	/nfs/dbraw/zinc/43/30/96/572433096.db2.gz	BPGDTGNLYIUGDV-BDAKNGLRSA-N	0	0	170.256	0.897	10	30		ACEERN
C=C[C@@H]1OC[C@@H]2OC=C[C@@H](O)[C@@H]2O1	307299097	572433148	/nfs/dbraw/zinc/43/31/48/572433148.db2.gz	RCUBFQOQKPQDHE-XAVMHZPKSA-N	0	0	184.191	0.187	10	30		ACEERN
CCCCNS(=O)(=O)CC#N	44509415	572433263	/nfs/dbraw/zinc/43/32/63/572433263.db2.gz	UCRAAALNFVDQLI-UHFFFAOYSA-N	0	0	176.241	0.229	10	30		ACEERN
C=CC(=C)C[C@H](NC(C)=O)C(=O)OC	238799100	572433562	/nfs/dbraw/zinc/43/35/62/572433562.db2.gz	YKSITQIZBAVGCP-VIFPVBQESA-N	0	0	197.234	0.796	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@@H](OC)O1	307220663	572433674	/nfs/dbraw/zinc/43/36/74/572433674.db2.gz	OZSGDCICTJSHCK-PRJMDXOYSA-N	0	0	158.197	0.685	10	30		ACEERN
CC[C@H](CCO)CNCC#N	87367251	572433693	/nfs/dbraw/zinc/43/36/93/572433693.db2.gz	ORQXGHDJUQVLLY-MRVPVSSYSA-N	0	0	156.229	0.508	10	30		ACEERN
CC[C@@H](CCO)CNCC#N	87367249	572433883	/nfs/dbraw/zinc/43/38/83/572433883.db2.gz	ORQXGHDJUQVLLY-QMMMGPOBSA-N	0	0	156.229	0.508	10	30		ACEERN
CC(C)CNS(=O)(=O)CC#N	44509335	572433913	/nfs/dbraw/zinc/43/39/13/572433913.db2.gz	WUANFHDVDJDCHY-UHFFFAOYSA-N	0	0	176.241	0.085	10	30		ACEERN
C=CCOCC[C@@H](N)C(=O)OC	238800143	572434082	/nfs/dbraw/zinc/43/40/82/572434082.db2.gz	PJYIMHIKPZVDQT-SSDOTTSWSA-N	0	0	173.212	0.079	10	30		ACEERN
COC(=O)[C@H](N)CCC#CC(C)C	238800079	572434264	/nfs/dbraw/zinc/43/42/64/572434264.db2.gz	SHTGZEGRGFRTBZ-SECBINFHSA-N	0	0	183.251	0.926	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](O)C1(C)C)C(=O)[O-]	307345851	572434284	/nfs/dbraw/zinc/43/42/84/572434284.db2.gz	OOQHHMBUHHPZAA-MRVPVSSYSA-N	0	0	199.250	0.472	10	30		ACEERN
CC(C)(C#N)CN1CCCOCC1=O	687828209	572434379	/nfs/dbraw/zinc/43/43/79/572434379.db2.gz	OMVHODULUJUNFT-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C=C[C@@H](C/C=C/CO)C(=O)OC	238799677	572434391	/nfs/dbraw/zinc/43/43/91/572434391.db2.gz	NTYUKJXHWCTTST-ZJELKQJVSA-N	0	0	170.208	0.900	10	30		ACEERN
C=CCCCOC(=S)NN	307305816	572434426	/nfs/dbraw/zinc/43/44/26/572434426.db2.gz	INYULXRXESSKLO-UHFFFAOYSA-N	0	0	160.242	0.717	10	30		ACEERN
CCC[C@@H](C)NS(=O)(=O)CC#N	44509369	572434668	/nfs/dbraw/zinc/43/46/68/572434668.db2.gz	BSLXBLBIZOJHOA-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
COCCNc1snc(N)c1C#N	234732158	572434825	/nfs/dbraw/zinc/43/48/25/572434825.db2.gz	JHIZDMMXHNVHPF-UHFFFAOYSA-N	0	0	198.251	0.655	10	30		ACEERN
CC=CC(=O)C[C@@H](N)C(=O)OC	238800048	572434933	/nfs/dbraw/zinc/43/49/33/572434933.db2.gz	VQBMLMGJPHJQHH-KGGZQZJCSA-N	0	0	171.196	0.022	10	30		ACEERN
CCCN(C)S(=O)(=O)CC#N	44509663	572434974	/nfs/dbraw/zinc/43/49/74/572434974.db2.gz	YUCQBROTPGPWNK-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
CC[C@@H](CCO)CNC(=O)CS	87374745	572435063	/nfs/dbraw/zinc/43/50/63/572435063.db2.gz	VFZOOGUMNAKXPN-ZETCQYMHSA-N	0	0	191.296	0.441	10	30		ACEERN
C#CCCN1CCC[S@](=O)CC1	307315148	572435134	/nfs/dbraw/zinc/43/51/34/572435134.db2.gz	LZIIMBDQOBBVHW-LBPRGKRZSA-N	0	0	185.292	0.464	10	30		ACEERN
Cn1c(C=NO)cnc1Cl	687828195	572435161	/nfs/dbraw/zinc/43/51/61/572435161.db2.gz	APTGADFCJGSGCF-UHFFFAOYSA-N	0	0	159.576	0.882	10	30		ACEERN
C#C[C@@](C)(CC)Nc1ncnc(N)n1	307369050	572435175	/nfs/dbraw/zinc/43/51/75/572435175.db2.gz	QSDUVYISTPCVNZ-VIFPVBQESA-N	0	0	191.238	0.668	10	30		ACEERN
C=CCCN(CCO)OC	307300681	572435289	/nfs/dbraw/zinc/43/52/89/572435289.db2.gz	WGTQHQZQNPFHTN-UHFFFAOYSA-N	0	0	145.202	0.418	10	30		ACEERN
CC[C@H](CCO)CNC(=O)CS	87374746	572435406	/nfs/dbraw/zinc/43/54/06/572435406.db2.gz	VFZOOGUMNAKXPN-SSDOTTSWSA-N	0	0	191.296	0.441	10	30		ACEERN
CC[C@H](C)NS(=O)(=O)CC#N	44509333	572435426	/nfs/dbraw/zinc/43/54/26/572435426.db2.gz	PUKUEGYIPWVWKE-LURJTMIESA-N	0	0	176.241	0.228	10	30		ACEERN
C#CC(=O)N(C)C1CC(OC)C1	307372628	572435509	/nfs/dbraw/zinc/43/55/09/572435509.db2.gz	RCRVDMIJGCLTLU-UHFFFAOYSA-N	0	0	167.208	0.255	10	30		ACEERN
C#C[C@@H](O)c1nccn1C	307331502	572435700	/nfs/dbraw/zinc/43/57/00/572435700.db2.gz	PCVIGJMISHABIZ-ZCFIWIBFSA-N	0	0	136.154	0.087	10	30		ACEERN
CC(CCN1CCCC1=O)=NO	687827956	572435704	/nfs/dbraw/zinc/43/57/04/572435704.db2.gz	WZAADQHLPQDSHP-UHFFFAOYSA-N	0	0	170.212	0.849	10	30		ACEERN
CCC[C@@H](C#N)NCCOC	53256198	572435721	/nfs/dbraw/zinc/43/57/21/572435721.db2.gz	BLAMNDSMPDDVFQ-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCn1nccc1C#CCCO	69022236	572435766	/nfs/dbraw/zinc/43/57/66/572435766.db2.gz	SXFFQYXISITHSR-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCOC[C@@H]1C	300945201	572436315	/nfs/dbraw/zinc/43/63/15/572436315.db2.gz	DXHSGVYBYDOEBM-WPRPVWTQSA-N	0	0	197.234	0.089	10	30		ACEERN
C=CCCOCC(=O)OCOC	308026330	572436008	/nfs/dbraw/zinc/43/60/08/572436008.db2.gz	ZGGGYAZCEHNXQG-UHFFFAOYSA-N	0	0	174.196	0.726	10	30		ACEERN
COC(=O)[C@H](CS)NCC(C)C	238799592	572436154	/nfs/dbraw/zinc/43/61/54/572436154.db2.gz	AKQJNYVIPBVUIK-ZETCQYMHSA-N	0	0	191.296	0.703	10	30		ACEERN
C=CC[C@H](O)[C@@]1(C)OCCC[C@H]1O	307317989	572436213	/nfs/dbraw/zinc/43/62/13/572436213.db2.gz	LKVZECZNNSQWCB-IVZWLZJFSA-N	0	0	186.251	0.853	10	30		ACEERN
CCn1ccnc1C#CCCO	69030406	572436221	/nfs/dbraw/zinc/43/62/21/572436221.db2.gz	SYAIMGQXFQYUMC-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
C#CC[C@](N)(CC(C)C)C(=O)OC	238799782	572436250	/nfs/dbraw/zinc/43/62/50/572436250.db2.gz	VTSUKRFZMHMNDB-JTQLQIEISA-N	0	0	183.251	0.926	10	30		ACEERN
C#C[C@@H](C)[C@@H](O)[C@H](C)CO	307309739	572436279	/nfs/dbraw/zinc/43/62/79/572436279.db2.gz	AXVKYSWRRXBHTP-BWZBUEFSSA-N	0	0	142.198	0.245	10	30		ACEERN
C#C[C@H](O)/C=C/CC1=C[C@@H](C)OC1=O	307307032	572436424	/nfs/dbraw/zinc/43/64/24/572436424.db2.gz	YNQIKNZIYYFQJJ-GRGONOBASA-N	0	0	192.214	0.799	10	30		ACEERN
C=CCNC(=O)N(C)OC	307308496	572436568	/nfs/dbraw/zinc/43/65/68/572436568.db2.gz	AFEJSEFSRBWQJN-UHFFFAOYSA-N	0	0	144.174	0.375	10	30		ACEERN
CC(C)(C)NS(=O)(=O)CC#N	44509328	572436624	/nfs/dbraw/zinc/43/66/24/572436624.db2.gz	WCJKOCHOLLIJAQ-UHFFFAOYSA-N	0	0	176.241	0.228	10	30		ACEERN
C#CCN1CC[S@](=O)C[C@@H]1C	307321634	572436929	/nfs/dbraw/zinc/43/69/29/572436929.db2.gz	XDLRUJSNPFOWQA-KWQFWETISA-N	0	0	171.265	0.072	10	30		ACEERN
CCn1nccc1C#CCO	69022243	572436936	/nfs/dbraw/zinc/43/69/36/572436936.db2.gz	ZEKBBQLLWPBTPO-UHFFFAOYSA-N	0	0	150.181	0.247	10	30		ACEERN
CC[C@@H](C)NS(=O)(=O)CC#N	44509332	572437006	/nfs/dbraw/zinc/43/70/06/572437006.db2.gz	PUKUEGYIPWVWKE-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
C=C(C)CC(=O)N[C@H]1CCOC1	307333599	572437012	/nfs/dbraw/zinc/43/70/12/572437012.db2.gz	QLAPBGQYSPRMDA-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
C=C[C@@](C)(NC(C)=O)C(=O)OC	238799539	572437029	/nfs/dbraw/zinc/43/70/29/572437029.db2.gz	GKQMSBUUQCQFCH-MRVPVSSYSA-N	0	0	171.196	0.240	10	30		ACEERN
C#CCOC(=O)C1CC(=O)C1	307309498	572437069	/nfs/dbraw/zinc/43/70/69/572437069.db2.gz	FLPWNZCWBPPJHQ-UHFFFAOYSA-N	0	0	152.149	0.142	10	30		ACEERN
CCCN(CC#N)C(=O)c1cn[nH]n1	88393570	572437135	/nfs/dbraw/zinc/43/71/35/572437135.db2.gz	KSFRYPJOQPVASM-UHFFFAOYSA-N	0	0	193.210	0.180	10	30		ACEERN
CCOC(=O)CC(=O)C=C(C)NC	308026360	572437163	/nfs/dbraw/zinc/43/71/63/572437163.db2.gz	XHSDOSIOBIQLTK-ALCCZGGFSA-N	0	0	185.223	0.632	10	30		ACEERN
COC(=O)/C=C(/OC)[C@H]1C[C@H]1C=O	238801801	572438033	/nfs/dbraw/zinc/43/80/33/572438033.db2.gz	NRSDKXAPIIWHDP-PMEPWMBOSA-N	0	0	184.191	0.525	10	30		ACEERN
COC(=O)/C=C/[C@]1(C)O[C@@H]1C=O	238802030	572437488	/nfs/dbraw/zinc/43/74/88/572437488.db2.gz	ZMJIESXSVAFQGH-KTSMUEJMSA-N	0	0	170.164	0.072	10	30		ACEERN
C=C[C@H](C)O[C@@H](C(=O)OC)[C@@H](C)O	238802320	572437722	/nfs/dbraw/zinc/43/77/22/572437722.db2.gz	MATNNPFEJIOVJW-XLPZGREQSA-N	0	0	188.223	0.500	10	30		ACEERN
C[C@H]1CCN(S(=O)(=O)CC#N)C1	44509822	572438051	/nfs/dbraw/zinc/43/80/51/572438051.db2.gz	ILHZHDBPEOBPRW-ZETCQYMHSA-N	0	0	188.252	0.182	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCOC[C@@H]1C	300945199	572437796	/nfs/dbraw/zinc/43/77/96/572437796.db2.gz	DXHSGVYBYDOEBM-WCBMZHEXSA-N	0	0	197.234	0.089	10	30		ACEERN
COC(=O)/C=C/CC[C@@]1(CO)CO1	238801935	572437894	/nfs/dbraw/zinc/43/78/94/572437894.db2.gz	LMWYWLUBWIYZPJ-HDMKULJXSA-N	0	0	186.207	0.257	10	30		ACEERN
C#C[C@H]1C[C@H]2C=C[C@@H]1[C@@H]2O	307397620	572437975	/nfs/dbraw/zinc/43/79/75/572437975.db2.gz	RIWYZXGJHXZQRE-UYXSQOIJSA-N	0	0	134.178	0.803	10	30		ACEERN
COC(=O)/C=C/[C@](C)(C=O)C(C)=O	238802029	572438016	/nfs/dbraw/zinc/43/80/16/572438016.db2.gz	XARZPYSLQVFDIT-XNPJLODASA-N	0	0	184.191	0.510	10	30		ACEERN
C=CCCCCO[C@@H](O)C(=O)OC	238802050	572438279	/nfs/dbraw/zinc/43/82/79/572438279.db2.gz	ZROFITZWZOCPLU-SECBINFHSA-N	0	0	188.223	0.851	10	30		ACEERN
CC#CC[C@@H](O)[C@@H](C)CO	307324561	572438331	/nfs/dbraw/zinc/43/83/31/572438331.db2.gz	DVCXZSIMVYRYCJ-JGVFFNPUSA-N	0	0	142.198	0.389	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307399087	572438510	/nfs/dbraw/zinc/43/85/10/572438510.db2.gz	VGJLBABNITZIOM-IMSYWVGJSA-N	0	0	193.246	0.407	10	30		ACEERN
COC(=O)c1[nH]ccc1[C@H](N)CC#N	238802259	572438528	/nfs/dbraw/zinc/43/85/28/572438528.db2.gz	YDDCJJWOWRDHPK-SSDOTTSWSA-N	0	0	193.206	0.715	10	30		ACEERN
C=C[C@@H]([NH2+]C1CC1)C(=O)[O-]	300945534	572438598	/nfs/dbraw/zinc/43/85/98/572438598.db2.gz	FCLOAJIKLIAUFV-ZCFIWIBFSA-N	0	0	141.170	0.378	10	30		ACEERN
C#C[C@]1(C)CCOCO1	307337030	572438692	/nfs/dbraw/zinc/43/86/92/572438692.db2.gz	OLAXDDNVAKADEZ-SSDOTTSWSA-N	0	0	126.155	0.773	10	30		ACEERN
C#CC[C@H](CC)n1cnc(N)n1	307301885	572438867	/nfs/dbraw/zinc/43/88/67/572438867.db2.gz	MGBDMNIAGZNWGG-ZETCQYMHSA-N	0	0	164.212	0.835	10	30		ACEERN
C#CC[C@@H](O)c1cncnc1C	307366863	572438894	/nfs/dbraw/zinc/43/88/94/572438894.db2.gz	MMSAJATVMGTMPD-SECBINFHSA-N	0	0	162.192	0.842	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CC[C@@H](O)C1	307304884	572438946	/nfs/dbraw/zinc/43/89/46/572438946.db2.gz	HJDXPPSOJNKYIT-DJLDLDEBSA-N	0	0	156.225	0.942	10	30		ACEERN
C=C(Cl)CN1CC[C@@](O)(CO)C1	307315115	572439180	/nfs/dbraw/zinc/43/91/80/572439180.db2.gz	LVJAVSNKZCATAD-QMMMGPOBSA-N	0	0	191.658	0.168	10	30		ACEERN
C#CCN(C)c1ncc(C#N)cc1N	307343951	572439253	/nfs/dbraw/zinc/43/92/53/572439253.db2.gz	YGPBHZXUFLIQBX-UHFFFAOYSA-N	0	0	186.218	0.605	10	30		ACEERN
C=CCC[C@@](C)(O)[C@@H](O)C(=O)OC	238802269	572439306	/nfs/dbraw/zinc/43/93/06/572439306.db2.gz	AMODKVXAFREYKZ-IONNQARKSA-N	0	0	188.223	0.238	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@@H]1C	307301474	572439415	/nfs/dbraw/zinc/43/94/15/572439415.db2.gz	UEWPUWQVBJTBHE-POYBYMJQSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CCCO[C@@H](O)C(=O)OC	238802048	572439423	/nfs/dbraw/zinc/43/94/23/572439423.db2.gz	FFHZNGDLTVEMNR-SSDOTTSWSA-N	0	0	160.169	0.071	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)[C@@H]([C@H](O)C=C)O1	307308046	572439501	/nfs/dbraw/zinc/43/95/01/572439501.db2.gz	ZVGXPGCIBYPHPD-FNCVBFRFSA-N	0	0	170.208	0.238	10	30		ACEERN
C=CCC[C@](C)(O)[C@@H](O)C(=O)OC	238802147	572439568	/nfs/dbraw/zinc/43/95/68/572439568.db2.gz	AMODKVXAFREYKZ-CBAPKCEASA-N	0	0	188.223	0.238	10	30		ACEERN
COC(=O)/C=C(/OC)[C@@H]1C[C@H]1C=O	238801797	572439590	/nfs/dbraw/zinc/43/95/90/572439590.db2.gz	NRSDKXAPIIWHDP-WDHJOPTISA-N	0	0	184.191	0.525	10	30		ACEERN
COC(=O)c1[nH]ccc1[C@@H](N)CC#N	238802235	572439632	/nfs/dbraw/zinc/43/96/32/572439632.db2.gz	YDDCJJWOWRDHPK-ZETCQYMHSA-N	0	0	193.206	0.715	10	30		ACEERN
C#CC[C@H](O)c1cc(OC)n(C)n1	300973252	572439639	/nfs/dbraw/zinc/43/96/39/572439639.db2.gz	QAUXGWUAFDILCU-QMMMGPOBSA-N	0	0	180.207	0.485	10	30		ACEERN
C=CCCCO[C@@H](O)C(=O)OC	238802049	572439689	/nfs/dbraw/zinc/43/96/89/572439689.db2.gz	QSGAVSMBHXFSEV-MRVPVSSYSA-N	0	0	174.196	0.461	10	30		ACEERN
C[C@H]1CCCN1S(=O)(=O)CC#N	44509803	572439866	/nfs/dbraw/zinc/43/98/66/572439866.db2.gz	KMAULNATXZYJJA-ZETCQYMHSA-N	0	0	188.252	0.324	10	30		ACEERN
N#CCn1cnc2c1CCc1n[nH]cc1-2	74236248	572440118	/nfs/dbraw/zinc/44/01/18/572440118.db2.gz	VJOJGZSVMFILRJ-UHFFFAOYSA-N	0	0	199.217	0.895	10	30		ACEERN
C=C[C@H](O)COCC1CC1	307328201	572440199	/nfs/dbraw/zinc/44/01/99/572440199.db2.gz	JXBDOZHRDHEIQM-QMMMGPOBSA-N	0	0	142.198	0.960	10	30		ACEERN
COC(=O)/C=C/CC[C@]1(CO)CO1	238801947	572440288	/nfs/dbraw/zinc/44/02/88/572440288.db2.gz	LMWYWLUBWIYZPJ-LXOKAJLYSA-N	0	0	186.207	0.257	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CCSC1	307360103	572440534	/nfs/dbraw/zinc/44/05/34/572440534.db2.gz	FLUSXWJELLLYPO-SSDOTTSWSA-N	0	0	169.249	0.584	10	30		ACEERN
C#C[C@H](C)[C@H](C(C)=O)C(=O)OC	238802347	572440415	/nfs/dbraw/zinc/44/04/15/572440415.db2.gz	IQMNEKFGSINIJJ-POYBYMJQSA-N	0	0	168.192	0.634	10	30		ACEERN
C=C(C)C[N@H+](CC)C[C@@H]1COCCN1	83874228	572440418	/nfs/dbraw/zinc/44/04/18/572440418.db2.gz	MPXWURNFNJKWES-LLVKDONJSA-N	0	0	198.310	0.873	10	30		ACEERN
C[C@@H]1CCN(S(=O)(=O)CC#N)C1	44509821	572440463	/nfs/dbraw/zinc/44/04/63/572440463.db2.gz	ILHZHDBPEOBPRW-SSDOTTSWSA-N	0	0	188.252	0.182	10	30		ACEERN
C#CCOc1nnc2ccccn12	307352364	572440486	/nfs/dbraw/zinc/44/04/86/572440486.db2.gz	QWRIMZQJFGHBKH-UHFFFAOYSA-N	0	0	173.175	0.741	10	30		ACEERN
CN(CCC(F)(F)F)C[C@@H](N)C#N	83890366	572440673	/nfs/dbraw/zinc/44/06/73/572440673.db2.gz	QXSQYRYHRJAQKJ-LURJTMIESA-N	0	0	195.188	0.721	10	30		ACEERN
C#C[C@@H](C)[C@H](C(C)=O)C(=O)OC	238802370	572440700	/nfs/dbraw/zinc/44/07/00/572440700.db2.gz	IQMNEKFGSINIJJ-HTRCEHHLSA-N	0	0	168.192	0.634	10	30		ACEERN
CN(CCC(F)(F)F)C[C@H](N)C#N	83890365	572440710	/nfs/dbraw/zinc/44/07/10/572440710.db2.gz	QXSQYRYHRJAQKJ-ZCFIWIBFSA-N	0	0	195.188	0.721	10	30		ACEERN
C#CC[C@H]1CC(CO)=NO1	307308889	572440720	/nfs/dbraw/zinc/44/07/20/572440720.db2.gz	DFTJGOJCJGRTIA-ZETCQYMHSA-N	0	0	139.154	0.147	10	30		ACEERN
C=CCC(=O)N1CCC[C@H](O)[C@@H]1C	307377840	572440782	/nfs/dbraw/zinc/44/07/82/572440782.db2.gz	CKOCTTUKOLCLGB-IUCAKERBSA-N	0	0	183.251	0.934	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](O)[C@@H]1C	307357123	572440799	/nfs/dbraw/zinc/44/07/99/572440799.db2.gz	WBDBWAFZQNFPAZ-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
COC(=O)/C=C/[C@@](C)(C=O)C(C)=O	238802025	572440827	/nfs/dbraw/zinc/44/08/27/572440827.db2.gz	XARZPYSLQVFDIT-MOVJSRMASA-N	0	0	184.191	0.510	10	30		ACEERN
COC(=O)/C=C(/OC)[C@@H]1C[C@@H]1C=O	238801796	572440977	/nfs/dbraw/zinc/44/09/77/572440977.db2.gz	NRSDKXAPIIWHDP-KFGJBHQHSA-N	0	0	184.191	0.525	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](O)[C@@H](C)C1	307396855	572441023	/nfs/dbraw/zinc/44/10/23/572441023.db2.gz	SXNPQMHTEQNOBS-IUCAKERBSA-N	0	0	198.266	0.585	10	30		ACEERN
C=C(C)C[N@H+](CC)C[C@H]1COCCN1	83874230	572441612	/nfs/dbraw/zinc/44/16/12/572441612.db2.gz	MPXWURNFNJKWES-NSHDSACASA-N	0	0	198.310	0.873	10	30		ACEERN
C[C@@H]1CCCN1S(=O)(=O)CC#N	44509802	572441912	/nfs/dbraw/zinc/44/19/12/572441912.db2.gz	KMAULNATXZYJJA-SSDOTTSWSA-N	0	0	188.252	0.324	10	30		ACEERN
CCCn1cc([C@@H](C=O)OC)nn1	714440654	572441933	/nfs/dbraw/zinc/44/19/33/572441933.db2.gz	AAZWTSQYRHAEIE-MRVPVSSYSA-N	0	0	183.211	0.575	10	30		ACEERN
CN[C@@H](C#N)CC(C)(C)OC	234441699	572441940	/nfs/dbraw/zinc/44/19/40/572441940.db2.gz	WUMXURARELBUJZ-SSDOTTSWSA-N	0	0	156.229	0.913	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](O)[C@H](C)C1	307396856	572442087	/nfs/dbraw/zinc/44/20/87/572442087.db2.gz	SXNPQMHTEQNOBS-RKDXNWHRSA-N	0	0	198.266	0.585	10	30		ACEERN
C#CCN1CCN(C/C=C/Cl)CC1	307362850	572442127	/nfs/dbraw/zinc/44/21/27/572442127.db2.gz	GRVKSZSGHXFCGK-ONEGZZNKSA-N	0	0	198.697	0.990	10	30		ACEERN
C[NH+]1CCC(=NOCC(=O)[O-])CC1	68892511	572442239	/nfs/dbraw/zinc/44/22/39/572442239.db2.gz	JCTBQYDAKAVXFS-UHFFFAOYSA-N	0	0	186.211	0.169	10	30		ACEERN
C#CC[C@]1(C)[C@@H](O)CCC[C@H]1O	307302099	572442249	/nfs/dbraw/zinc/44/22/49/572442249.db2.gz	UXVALEAURFOBSG-MYJAWHEDSA-N	0	0	168.236	0.922	10	30		ACEERN
CONC[C@@H](C#N)C(F)(F)F	234738451	572442259	/nfs/dbraw/zinc/44/22/59/572442259.db2.gz	AONLWMPAFSJPNV-SCSAIBSYSA-N	0	0	168.118	0.839	10	30		ACEERN
Cc1nn(C)c2nc(N)c(C#N)cc12	31887196	572442280	/nfs/dbraw/zinc/44/22/80/572442280.db2.gz	QTTZEJVFUARICA-UHFFFAOYSA-N	0	0	187.206	0.731	10	30		ACEERN
N/C(CC1(Cn2cncn2)CC1)=N\O	83856167	572442392	/nfs/dbraw/zinc/44/23/92/572442392.db2.gz	BEHZSIXZLZTGKA-UHFFFAOYSA-N	0	0	195.226	0.195	10	30		ACEERN
C[C@@H](C=NO)N(C)C(=O)c1cc[nH]n1	714441129	572442562	/nfs/dbraw/zinc/44/25/62/572442562.db2.gz	DROIVDMPDKQCKA-LURJTMIESA-N	0	0	196.210	0.330	10	30		ACEERN
C#CCOn1cncc1C	307307409	572442686	/nfs/dbraw/zinc/44/26/86/572442686.db2.gz	VHKMFSDLLWVSAK-UHFFFAOYSA-N	0	0	136.154	0.253	10	30		ACEERN
C=CC[C@@H]1[C@H](O)[C@H](O)[C@H]2C=CCO[C@@H]12	307303812	572442722	/nfs/dbraw/zinc/44/27/22/572442722.db2.gz	WCIKNEQHZYNHJL-NZFPMDFQSA-N	0	0	196.246	0.485	10	30		ACEERN
N=NC(N)NCC(C1CC1)C1CC1	83895289	572442961	/nfs/dbraw/zinc/44/29/61/572442961.db2.gz	NEJWXPNVVDWDAR-UHFFFAOYSA-N	0	0	182.271	0.201	10	30		ACEERN
N#CCS(=O)(=O)NCCC1CC1	83894924	572443005	/nfs/dbraw/zinc/44/30/05/572443005.db2.gz	DNMLTMPFHWDNMA-UHFFFAOYSA-N	0	0	188.252	0.229	10	30		ACEERN
C#CC(=O)N1CCOCC[C@H]1C	307358492	572443132	/nfs/dbraw/zinc/44/31/32/572443132.db2.gz	YRWWEKXRIFUGGP-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CC[C@]1(O)CCOC1(C)C	307380930	572443137	/nfs/dbraw/zinc/44/31/37/572443137.db2.gz	GEPYUIJFAFTSAJ-VIFPVBQESA-N	0	0	154.209	0.940	10	30		ACEERN
C=CCC(=O)N1CCC[C@@H](O)[C@H]1C	307377845	572443200	/nfs/dbraw/zinc/44/32/00/572443200.db2.gz	CKOCTTUKOLCLGB-RKDXNWHRSA-N	0	0	183.251	0.934	10	30		ACEERN
Cn1cc(C#N)c(N2CCOCC2)n1	127151306	572443584	/nfs/dbraw/zinc/44/35/84/572443584.db2.gz	ICQPDOOUWWNDTC-UHFFFAOYSA-N	0	0	192.222	0.128	10	30		ACEERN
C[N@@H+]1C[C@@H](CC#N)[C@@H](C(=O)[O-])C1	250553518	572443505	/nfs/dbraw/zinc/44/35/05/572443505.db2.gz	APYRWUKBZPUCNH-RQJHMYQMSA-N	0	0	168.196	0.162	10	30		ACEERN
C=C(C)CC(=O)N[C@@H]1CCOC1	307333589	572443588	/nfs/dbraw/zinc/44/35/88/572443588.db2.gz	QLAPBGQYSPRMDA-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
C=C(COC)[C@H](CC)NN	307370562	572443785	/nfs/dbraw/zinc/44/37/85/572443785.db2.gz	SEDNCNVCZWBHIQ-ZETCQYMHSA-N	0	0	144.218	0.431	10	30		ACEERN
C[N@H+](CC(=O)[O-])CC1(CC#N)CC1	83854729	572443878	/nfs/dbraw/zinc/44/38/78/572443878.db2.gz	YHKXJDJWTZGCIM-UHFFFAOYSA-N	0	0	182.223	0.697	10	30		ACEERN
CC#CC[C@@H]1CC[C@@H](CO)O1	307305955	572443952	/nfs/dbraw/zinc/44/39/52/572443952.db2.gz	XSQKDUIJFMISNT-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
CC#CC[C@H](NN)c1cncnc1C	307396265	572443996	/nfs/dbraw/zinc/44/39/96/572443996.db2.gz	QOXOOUCCDMBEQV-JTQLQIEISA-N	0	0	190.250	0.703	10	30		ACEERN
C[C@H](C=NO)N(C)C(=O)c1cc[nH]n1	714441130	572444027	/nfs/dbraw/zinc/44/40/27/572444027.db2.gz	DROIVDMPDKQCKA-ZCFIWIBFSA-N	0	0	196.210	0.330	10	30		ACEERN
N#CCC1(C[NH2+]CCC(=O)[O-])CC1	83854731	572444031	/nfs/dbraw/zinc/44/40/31/572444031.db2.gz	FJBUEHNRRIHWDW-UHFFFAOYSA-N	0	0	182.223	0.745	10	30		ACEERN
C=C[C@@H](O)COCC1CC1	307328200	572444197	/nfs/dbraw/zinc/44/41/97/572444197.db2.gz	JXBDOZHRDHEIQM-MRVPVSSYSA-N	0	0	142.198	0.960	10	30		ACEERN
C#C[C@](C)(CC)Nc1ncnc(N)n1	307369049	572444223	/nfs/dbraw/zinc/44/42/23/572444223.db2.gz	QSDUVYISTPCVNZ-SECBINFHSA-N	0	0	191.238	0.668	10	30		ACEERN
CC#CC[C@@H]1CC[C@H](CO)O1	307305957	572444322	/nfs/dbraw/zinc/44/43/22/572444322.db2.gz	XSQKDUIJFMISNT-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
CC#CC(=O)Nc1nc(C)no1	307314810	572444433	/nfs/dbraw/zinc/44/44/33/572444433.db2.gz	IBKDNWMQOIHDAK-UHFFFAOYSA-N	0	0	165.152	0.340	10	30		ACEERN
CC(C)(O)CC[C@@H](O)[C@@]1(C)CO1	210685135	572444511	/nfs/dbraw/zinc/44/45/11/572444511.db2.gz	WFIQUCUVQZAZEE-VXNVDRBHSA-N	0	0	174.240	0.687	10	30		ACEERN
C=CCO[C@@H]1C=C[C@H](O)[C@H](C)O1	307385618	572444578	/nfs/dbraw/zinc/44/45/78/572444578.db2.gz	KINSZGJFBIHORT-CIUDSAMLSA-N	0	0	170.208	0.851	10	30		ACEERN
CC(C)(C)C[C@@H](O)C=O	139832083	572444746	/nfs/dbraw/zinc/44/47/46/572444746.db2.gz	TXDUPGNYEDQIFM-ZCFIWIBFSA-N	0	0	130.187	0.982	10	30		ACEERN
C[N@@H+]1C[C@H](CC#N)[C@@H](C(=O)[O-])C1	250553517	572444976	/nfs/dbraw/zinc/44/49/76/572444976.db2.gz	APYRWUKBZPUCNH-BQBZGAKWSA-N	0	0	168.196	0.162	10	30		ACEERN
C#C[C@H](CC)N1CCCCN1	307342863	572445008	/nfs/dbraw/zinc/44/50/08/572445008.db2.gz	KUSFUUISELWQRQ-SECBINFHSA-N	0	0	152.241	0.999	10	30		ACEERN
C=CCON=C1CCCN1	307395903	572445030	/nfs/dbraw/zinc/44/50/30/572445030.db2.gz	AJUOFKNQNBILCB-UHFFFAOYSA-N	0	0	140.186	0.886	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C)c1ncon1	307398975	572445108	/nfs/dbraw/zinc/44/51/08/572445108.db2.gz	ZUUWDMUXWKRQEN-RQJHMYQMSA-N	0	0	165.196	0.742	10	30		ACEERN
N#CCC1(C[NH2+]CC(=O)[O-])CC1	83854730	572445196	/nfs/dbraw/zinc/44/51/96/572445196.db2.gz	VFPLHTJZUYSRMK-UHFFFAOYSA-N	0	0	168.196	0.354	10	30		ACEERN
CCCN(CC/C(N)=N/O)C(C)=O	238240150	572445213	/nfs/dbraw/zinc/44/52/13/572445213.db2.gz	DPDWLHRTQODTOI-UHFFFAOYSA-N	0	0	187.243	0.381	10	30		ACEERN
N/C(CC1(Cn2cccn2)CC1)=N\O	83856166	572445460	/nfs/dbraw/zinc/44/54/60/572445460.db2.gz	GTKWTZOPVRTDEL-UHFFFAOYSA-N	0	0	194.238	0.800	10	30		ACEERN
COC(=O)/C=C\C1(O)C=CC(=O)C=C1	31901214	572445484	/nfs/dbraw/zinc/44/54/84/572445484.db2.gz	HVMSPHGUKBLNCL-DAXSKMNVSA-N	0	0	194.186	0.142	10	30		ACEERN
N#CCC1(C[NH+]2CC(C(=O)[O-])C2)CC1	83854836	572445521	/nfs/dbraw/zinc/44/55/21/572445521.db2.gz	LGJLAFHUZYUUQT-UHFFFAOYSA-N	0	0	194.234	0.697	10	30		ACEERN
CCCn1cc([C@H](C=O)OC)nn1	714440655	572445545	/nfs/dbraw/zinc/44/55/45/572445545.db2.gz	AAZWTSQYRHAEIE-QMMMGPOBSA-N	0	0	183.211	0.575	10	30		ACEERN
CC#C[C@H]1O[C@H](CO)CC[C@H]1OC	307313611	572445618	/nfs/dbraw/zinc/44/56/18/572445618.db2.gz	KELPGZKLOQSDLU-IVZWLZJFSA-N	0	0	184.235	0.565	10	30		ACEERN
CCOCC1(C/C(N)=N/O)CC1	83856266	572445783	/nfs/dbraw/zinc/44/57/83/572445783.db2.gz	VQPXLOKVGXJYCA-UHFFFAOYSA-N	0	0	172.228	0.940	10	30		ACEERN
N/C(CC1(Cn2ccnc2)CC1)=N\O	83856168	572445822	/nfs/dbraw/zinc/44/58/22/572445822.db2.gz	QNBJBHDRFCPHJE-UHFFFAOYSA-N	0	0	194.238	0.800	10	30		ACEERN
CCSc1cncc(/C(N)=N/O)n1	44548264	572445904	/nfs/dbraw/zinc/44/59/04/572445904.db2.gz	PBXKVOKRJLYCDT-UHFFFAOYSA-N	0	0	198.251	0.683	10	30		ACEERN
C=C([C@H](C)O)[N+](=O)[O-]	32191210	572445994	/nfs/dbraw/zinc/44/59/94/572445994.db2.gz	VLHBRBJHUGLURB-BYPYZUCNSA-N	0	0	117.104	0.158	10	30		ACEERN
C#CC[C@H](COCCC)OC(N)=O	238241351	572446315	/nfs/dbraw/zinc/44/63/15/572446315.db2.gz	JUBLGZRNIDOXPZ-MRVPVSSYSA-N	0	0	185.223	0.900	10	30		ACEERN
CN[C@](C#N)(Cn1ccnc1)C1CC1	68903777	572446347	/nfs/dbraw/zinc/44/63/47/572446347.db2.gz	PIGHSRUHUABCGJ-SNVBAGLBSA-N	0	0	190.250	0.775	10	30		ACEERN
C#CC[C@@H](CC)n1cnc(N)n1	307301884	572446580	/nfs/dbraw/zinc/44/65/80/572446580.db2.gz	MGBDMNIAGZNWGG-SSDOTTSWSA-N	0	0	164.212	0.835	10	30		ACEERN
CCN(CC)C[C@@](N)(C#N)C1CC1	68898385	572446765	/nfs/dbraw/zinc/44/67/65/572446765.db2.gz	VTBCCHGKGUJXNL-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
CCN(CC)C[C@](N)(C#N)C1CC1	68898393	572446886	/nfs/dbraw/zinc/44/68/86/572446886.db2.gz	VTBCCHGKGUJXNL-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
C#CC(C)(C)Oc1ncc(F)c(N)n1	307327829	572446978	/nfs/dbraw/zinc/44/69/78/572446978.db2.gz	OZFGZDZIADLNOX-UHFFFAOYSA-N	0	0	195.197	0.989	10	30		ACEERN
CSC(=NCCCCO)NC#N	235046211	572447088	/nfs/dbraw/zinc/44/70/88/572447088.db2.gz	CWWZKWFJRXARMF-UHFFFAOYSA-N	0	0	187.268	0.549	10	30		ACEERN
C=C[C@H](C(=O)OC)N(CCO)C1CC1	300947112	572447269	/nfs/dbraw/zinc/44/72/69/572447269.db2.gz	FMCVFLLEFKUOJY-SECBINFHSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CCO[C@H](CO)COCCC	238241511	572447369	/nfs/dbraw/zinc/44/73/69/572447369.db2.gz	NKAPORABWVZSAL-SECBINFHSA-N	0	0	172.224	0.424	10	30		ACEERN
CC1=CC[C@H](C(C=O)C=O)[C@H]1C=O	238242091	572447532	/nfs/dbraw/zinc/44/75/32/572447532.db2.gz	IFVIEBAWFLRDGM-ZJUUUORDSA-N	0	0	180.203	0.782	10	30		ACEERN
N#C[C@](N)(CO[C@@H]1CCOC1)C1CC1	68907413	572447666	/nfs/dbraw/zinc/44/76/66/572447666.db2.gz	UEKNWFUCRUIEHE-ZJUUUORDSA-N	0	0	196.250	0.423	10	30		ACEERN
Cc1cnc(CNCC#N)cn1	61321299	572447726	/nfs/dbraw/zinc/44/77/26/572447726.db2.gz	DFZUELLOQCHUPG-UHFFFAOYSA-N	0	0	162.196	0.398	10	30		ACEERN
CC1=CC[C@H](C(C=O)C=O)[C@@H]1C=O	238242076	572447749	/nfs/dbraw/zinc/44/77/49/572447749.db2.gz	IFVIEBAWFLRDGM-NXEZZACHSA-N	0	0	180.203	0.782	10	30		ACEERN
C#C[C@H](O)/C=C/CC1=C[C@H](C)OC1=O	307307033	572448182	/nfs/dbraw/zinc/44/81/82/572448182.db2.gz	YNQIKNZIYYFQJJ-KMPJEGIHSA-N	0	0	192.214	0.799	10	30		ACEERN
C#CCN(C(N)=O)C1CCCC1	307314825	572448402	/nfs/dbraw/zinc/44/84/02/572448402.db2.gz	ICTKUPBNIYRMQG-UHFFFAOYSA-N	0	0	166.224	0.943	10	30		ACEERN
C=C([C@@H](C)O)[N+](=O)[O-]	32191208	572448406	/nfs/dbraw/zinc/44/84/06/572448406.db2.gz	VLHBRBJHUGLURB-SCSAIBSYSA-N	0	0	117.104	0.158	10	30		ACEERN
C/C=N/C[C@H](O)COCCC	238242149	572448425	/nfs/dbraw/zinc/44/84/25/572448425.db2.gz	LIIISKUERUBRJD-DHFUWRPHSA-N	0	0	159.229	0.865	10	30		ACEERN
C[C@H](C=NO)N(C)C(=O)C1CC1	714437326	572448487	/nfs/dbraw/zinc/44/84/87/572448487.db2.gz	WSZVLJWHWMAEEX-ZCFIWIBFSA-N	0	0	170.212	0.703	10	30		ACEERN
C#C[C@@H](O)c1cc(OC)n(C)n1	300964663	572448510	/nfs/dbraw/zinc/44/85/10/572448510.db2.gz	OIHQTMPAKWMEPW-SSDOTTSWSA-N	0	0	166.180	0.095	10	30		ACEERN
CN[C@](C#N)(COC)C1CC1	68906549	572448552	/nfs/dbraw/zinc/44/85/52/572448552.db2.gz	YRJIYJPGMZIVSG-MRVPVSSYSA-N	0	0	154.213	0.525	10	30		ACEERN
N#CCCCn1ncccc1=O	61403089	572448694	/nfs/dbraw/zinc/44/86/94/572448694.db2.gz	KOJYEMNKQJYRDJ-UHFFFAOYSA-N	0	0	163.180	0.547	10	30		ACEERN
C[C@@H](C=NO)N(C)C(=O)C1CC1	714437324	572448871	/nfs/dbraw/zinc/44/88/71/572448871.db2.gz	WSZVLJWHWMAEEX-LURJTMIESA-N	0	0	170.212	0.703	10	30		ACEERN
CCCN(C)C[C@@](N)(C#N)C1CC1	68899061	572448921	/nfs/dbraw/zinc/44/89/21/572448921.db2.gz	YFWFMVCELZQPLW-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
CCOC[C@@](N)(C#N)C1CC1	68906654	572448975	/nfs/dbraw/zinc/44/89/75/572448975.db2.gz	GBTMYQVILWYOSD-QMMMGPOBSA-N	0	0	154.213	0.654	10	30		ACEERN
C#CCNc1ncnc2c(C)[nH]nc12	307363482	572449112	/nfs/dbraw/zinc/44/91/12/572449112.db2.gz	HPBJKIPIBLLDBD-UHFFFAOYSA-N	0	0	187.206	0.706	10	30		ACEERN
CCC[C@@H](C#N)N(O)[C@@H](CC)NC=O	238242947	572450282	/nfs/dbraw/zinc/45/02/82/572450282.db2.gz	NYKHFJPJGRBHNN-IUCAKERBSA-N	0	0	199.254	0.852	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1C[C@H]1C)C(=O)[O-]	300935959	572449238	/nfs/dbraw/zinc/44/92/38/572449238.db2.gz	CPOJYJQGUULTSL-DSYKOEDSSA-N	0	0	155.197	0.624	10	30		ACEERN
COCCCOC[C@](N)(C#N)C1CC1	68904798	572449319	/nfs/dbraw/zinc/44/93/19/572449319.db2.gz	MAJOHFJUWHFTGH-SNVBAGLBSA-N	0	0	198.266	0.671	10	30		ACEERN
C=C[C@@H]1O[C@@]2(C)CC[C@@H](O)[C@@H]1O2	307397960	572449471	/nfs/dbraw/zinc/44/94/71/572449471.db2.gz	RWIQROOXCCFCTA-RYPBNFRJSA-N	0	0	170.208	0.827	10	30		ACEERN
C#C[C@](C)(O)CCCOC	307355709	572449519	/nfs/dbraw/zinc/44/95/19/572449519.db2.gz	YOWMKLBRIOTBAR-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CN[C@@](C#N)(COC)C1CC1	68906551	572449843	/nfs/dbraw/zinc/44/98/43/572449843.db2.gz	YRJIYJPGMZIVSG-QMMMGPOBSA-N	0	0	154.213	0.525	10	30		ACEERN
CCOC[C@](N)(C#N)C1CC1	68906658	572450035	/nfs/dbraw/zinc/45/00/35/572450035.db2.gz	GBTMYQVILWYOSD-MRVPVSSYSA-N	0	0	154.213	0.654	10	30		ACEERN
O=C([O-])CO/N=C1/C[NH+]2CCC1CC2	68892723	572450310	/nfs/dbraw/zinc/45/03/10/572450310.db2.gz	WOWQBSLWIBJBNN-NTMALXAHSA-N	0	0	198.222	0.169	10	30		ACEERN
C#CC[C@H](C)NC(=O)NCC#CC	307332535	572450218	/nfs/dbraw/zinc/45/02/18/572450218.db2.gz	PVKLBHOEDVOBLL-VIFPVBQESA-N	0	0	178.235	0.721	10	30		ACEERN
N/C(=N/O)c1ncn(CCC2CC2)n1	83940219	572450606	/nfs/dbraw/zinc/45/06/06/572450606.db2.gz	XRMSQRZMOISTDW-UHFFFAOYSA-N	0	0	195.226	0.173	10	30		ACEERN
C#CC[C@H](NN)c1coc(C)n1	307308861	572450628	/nfs/dbraw/zinc/45/06/28/572450628.db2.gz	FADRUQAPGCXFDJ-ZETCQYMHSA-N	0	0	165.196	0.511	10	30		ACEERN
C=CCC[C@H](CO)NC#N	307326548	572451097	/nfs/dbraw/zinc/45/10/97/572451097.db2.gz	HXOVXMRRAPKDPY-SSDOTTSWSA-N	0	0	140.186	0.384	10	30		ACEERN
C#C[C@]12CCCC[C@@]1(CO)O2	307386341	572451146	/nfs/dbraw/zinc/45/11/46/572451146.db2.gz	ASHMPTOBXQTWMI-IUCAKERBSA-N	0	0	152.193	0.694	10	30		ACEERN
C[C@H](C/C=C/CO)OCC=NO	308031246	572451198	/nfs/dbraw/zinc/45/11/98/572451198.db2.gz	ZYZPOEXRMXEQTP-LWKHZOSPSA-N	0	0	173.212	0.790	10	30		ACEERN
CN1CCN(C)[C@](C)(C#N)[C@@]1(C)C#N	33646153	572451212	/nfs/dbraw/zinc/45/12/12/572451212.db2.gz	SETOMHSXMZVEFU-NXEZZACHSA-N	0	0	192.266	0.428	10	30		ACEERN
C=CCN1C=C(C(=O)OCC)CC1=O	238248393	572451404	/nfs/dbraw/zinc/45/14/04/572451404.db2.gz	SCRAATFHRMSHBO-UHFFFAOYSA-N	0	0	195.218	0.852	10	30		ACEERN
NC(=O)[C@H](/C(N)=N/O)c1ccccc1	61617015	572451450	/nfs/dbraw/zinc/45/14/50/572451450.db2.gz	FGJXPYKEGQXFML-ZETCQYMHSA-N	0	0	193.206	0.002	10	30		ACEERN
C=CCNC(=O)CCOC(C)=O	308031684	572451459	/nfs/dbraw/zinc/45/14/59/572451459.db2.gz	JDCKPOHJPJURMN-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C#C[C@@H](O)/C=C/CC1=C[C@H](C)OC1=O	307307034	572453320	/nfs/dbraw/zinc/45/33/20/572453320.db2.gz	YNQIKNZIYYFQJJ-WUQHTFKHSA-N	0	0	192.214	0.799	10	30		ACEERN
CCNC(=O)ONC(=O)OC(C)C	238245170	572451619	/nfs/dbraw/zinc/45/16/19/572451619.db2.gz	PRWYDKIUWRPMCZ-UHFFFAOYSA-N	0	0	190.199	0.782	10	30		ACEERN
COc1cnn(CC[C@@H]2CO2)c1	308032424	572451672	/nfs/dbraw/zinc/45/16/72/572451672.db2.gz	JGPDSKRMKUFMCA-SSDOTTSWSA-N	0	0	168.196	0.681	10	30		ACEERN
CCCNC(=NN)c1cc(C)no1	44588009	572451795	/nfs/dbraw/zinc/45/17/95/572451795.db2.gz	CUHPVFIXXVAEBA-UHFFFAOYSA-N	0	0	182.227	0.603	10	30		ACEERN
C#CCCNC(=O)[C@@]1(C)C[C@H]1F	307350141	572451807	/nfs/dbraw/zinc/45/18/07/572451807.db2.gz	SUYHOVGUWCKLJE-APPZFPTMSA-N	0	0	169.199	0.874	10	30		ACEERN
COCCC(=O)N(C)[C@H](C)C=NO	714443514	572451815	/nfs/dbraw/zinc/45/18/15/572451815.db2.gz	UVILTGDTVOEDPV-SSDOTTSWSA-N	0	0	188.227	0.330	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]1C[C@@H](C)CC[NH2+]1	307393883	572451878	/nfs/dbraw/zinc/45/18/78/572451878.db2.gz	MNEMVCXVFMXXGT-DTWKUNHWSA-N	0	0	196.250	0.056	10	30		ACEERN
C=CC[C@H]1NC(=S)N(CC)C1=O	307313600	572451891	/nfs/dbraw/zinc/45/18/91/572451891.db2.gz	HHZYRJMYONXMIH-ZCFIWIBFSA-N	0	0	184.264	0.668	10	30		ACEERN
CC#C[C@](C)(O)[C@H]1CCOC1	307373058	572452046	/nfs/dbraw/zinc/45/20/46/572452046.db2.gz	WAGRBRPAVZJGQX-IUCAKERBSA-N	0	0	154.209	0.797	10	30		ACEERN
C#C[C@@H]1[C@@H]2C=CNC(=O)[C@@]23COC[C@H]13	307383018	572452173	/nfs/dbraw/zinc/45/21/73/572452173.db2.gz	COUPVRIGOSEDEF-LOKLDPHHSA-N	0	0	189.214	0.142	10	30		ACEERN
C#CCn1ncn2cccc2c1=O	307318471	572452183	/nfs/dbraw/zinc/45/21/83/572452183.db2.gz	MDXJAJCRDMPDRB-UHFFFAOYSA-N	0	0	173.175	0.129	10	30		ACEERN
C=C[C@H]1C[C@H](O)[C@H](O)C1	307331889	572452253	/nfs/dbraw/zinc/45/22/53/572452253.db2.gz	ZSNQYVKRFAWCBZ-POBXSPIYSA-N	0	0	128.171	0.304	10	30		ACEERN
C=CC[C@H](CO)C(=O)OCC	238247970	572452403	/nfs/dbraw/zinc/45/24/03/572452403.db2.gz	BQCDNQCCECKWFQ-SSDOTTSWSA-N	0	0	158.197	0.734	10	30		ACEERN
Cc1cc(C(=NN)NC(C)(C)C)on1	44588021	572452548	/nfs/dbraw/zinc/45/25/48/572452548.db2.gz	VZSLFJFXULJNEY-UHFFFAOYSA-N	0	0	196.254	0.991	10	30		ACEERN
C=C[C@H](C)ONC#N	307380414	572452706	/nfs/dbraw/zinc/45/27/06/572452706.db2.gz	YGRSEURBRJJOJC-YFKPBYRVSA-N	0	0	112.132	0.563	10	30		ACEERN
C=CCN[C@H](CS)C(=O)OCC	238248308	572452711	/nfs/dbraw/zinc/45/27/11/572452711.db2.gz	XJZUSGWNDAZKSL-SSDOTTSWSA-N	0	0	189.280	0.624	10	30		ACEERN
C#CCSc1nnnn1CC	307311383	572452962	/nfs/dbraw/zinc/45/29/62/572452962.db2.gz	FXFGJTWAXPUAPW-UHFFFAOYSA-N	0	0	168.225	0.418	10	30		ACEERN
C#CNC(=O)c1ccccc1N	307354817	572452994	/nfs/dbraw/zinc/45/29/94/572452994.db2.gz	SBYKFPMBQGCGKJ-UHFFFAOYSA-N	0	0	160.176	0.589	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](O)[C@@H]1C	307357124	572453079	/nfs/dbraw/zinc/45/30/79/572453079.db2.gz	WBDBWAFZQNFPAZ-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
CC(C)NC(=NN)c1ccon1	44588015	572453183	/nfs/dbraw/zinc/45/31/83/572453183.db2.gz	FCPFISWXHCFLNA-UHFFFAOYSA-N	0	0	168.200	0.293	10	30		ACEERN
Cc1cc(C(=NN)NC2CC2)on1	44588017	572453283	/nfs/dbraw/zinc/45/32/83/572453283.db2.gz	AJIMVXUUZUOMTJ-UHFFFAOYSA-N	0	0	180.211	0.355	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)OCCO	308027608	572453349	/nfs/dbraw/zinc/45/33/49/572453349.db2.gz	HSFWMNPYYAPZIM-QMMMGPOBSA-N	0	0	171.196	0.462	10	30		ACEERN
C=C(C)Cn1c(N(C)C)noc1=O	307376909	572453373	/nfs/dbraw/zinc/45/33/73/572453373.db2.gz	CCLZSLMRBVPFNO-UHFFFAOYSA-N	0	0	183.211	0.478	10	30		ACEERN
CCCNC(=NN)c1ccon1	44588011	572453496	/nfs/dbraw/zinc/45/34/96/572453496.db2.gz	BDVVXZNWWSTRFU-UHFFFAOYSA-N	0	0	168.200	0.295	10	30		ACEERN
COCCn1nccc1CC=O	308031195	572453522	/nfs/dbraw/zinc/45/35/22/572453522.db2.gz	ZYEZMDOGGAEDPF-UHFFFAOYSA-N	0	0	168.196	0.271	10	30		ACEERN
CC[C@](C)(C#N)C(=O)OCCO	308027607	572453782	/nfs/dbraw/zinc/45/37/82/572453782.db2.gz	HSFWMNPYYAPZIM-MRVPVSSYSA-N	0	0	171.196	0.462	10	30		ACEERN
CCOC(=O)[C@@H](CNCC#N)C(C)C	238247839	572453801	/nfs/dbraw/zinc/45/38/01/572453801.db2.gz	HGFDHNZHUPJUCY-VIFPVBQESA-N	0	0	198.266	0.935	10	30		ACEERN
C#C[C@H](O)[C@H](O)C#CCCCCC	238245500	572454054	/nfs/dbraw/zinc/45/40/54/572454054.db2.gz	GJQAXDCGHAWEQA-WDEREUQCSA-N	0	0	180.247	0.925	10	30		ACEERN
C#CC(=O)N(C(C)C)[C@H]1CCOC1	307352944	572454187	/nfs/dbraw/zinc/45/41/87/572454187.db2.gz	CHPYPWFUZMIPTL-VIFPVBQESA-N	0	0	181.235	0.646	10	30		ACEERN
NC(=O)[C@@H](/C(N)=N/O)c1ccccc1	61617016	572454253	/nfs/dbraw/zinc/45/42/53/572454253.db2.gz	FGJXPYKEGQXFML-SSDOTTSWSA-N	0	0	193.206	0.002	10	30		ACEERN
CN1CCN(C)[C@@](C)(C#N)[C@]1(C)C#N	33646155	572454303	/nfs/dbraw/zinc/45/43/03/572454303.db2.gz	SETOMHSXMZVEFU-UWVGGRQHSA-N	0	0	192.266	0.428	10	30		ACEERN
CCCCNS(=O)(=O)[C@H](C)C#N	83920562	572454356	/nfs/dbraw/zinc/45/43/56/572454356.db2.gz	AAIALWSCEZGSHJ-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
CCNC(=O)ON(C)C(=O)OCC	238245107	572454362	/nfs/dbraw/zinc/45/43/62/572454362.db2.gz	ZMLXKVIHPKMTQP-UHFFFAOYSA-N	0	0	190.199	0.736	10	30		ACEERN
CCCNS(=O)(=O)[C@H](C#N)CC	83917664	572454365	/nfs/dbraw/zinc/45/43/65/572454365.db2.gz	ODYFRYJUMBFWEX-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
CCCNC1=CC(=O)C1(OC)OC	238248354	572454423	/nfs/dbraw/zinc/45/44/23/572454423.db2.gz	XYPONQCKWCUAII-UHFFFAOYSA-N	0	0	185.223	0.442	10	30		ACEERN
COCCC(=O)N(C)[C@@H](C)C=NO	714443525	572454453	/nfs/dbraw/zinc/45/44/53/572454453.db2.gz	UVILTGDTVOEDPV-ZETCQYMHSA-N	0	0	188.227	0.330	10	30		ACEERN
C=C[C@@H](C)[C@H](CO)C(=O)OCC	238248167	572454476	/nfs/dbraw/zinc/45/44/76/572454476.db2.gz	OVWBEURXCAOCNL-SFYZADRCSA-N	0	0	172.224	0.980	10	30		ACEERN
CCCCS[C@@H](C#N)C(N)=O	238247772	572454483	/nfs/dbraw/zinc/45/44/83/572454483.db2.gz	JWCKPGVNRPRJIJ-LURJTMIESA-N	0	0	172.253	0.897	10	30		ACEERN
C=CCNS(=O)(=O)[C@H](C#N)CC	83917942	572454625	/nfs/dbraw/zinc/45/46/25/572454625.db2.gz	WCNHREWKRKULQK-ZETCQYMHSA-N	0	0	188.252	0.394	10	30		ACEERN
CCNC(=O)ON(CC)CC	238245136	572454641	/nfs/dbraw/zinc/45/46/41/572454641.db2.gz	SGBJZTXBUZRESO-UHFFFAOYSA-N	0	0	160.217	0.989	10	30		ACEERN
C=C[C@H](C)[C@H](CO)C(=O)OCC	238248144	572454695	/nfs/dbraw/zinc/45/46/95/572454695.db2.gz	OVWBEURXCAOCNL-YUMQZZPRSA-N	0	0	172.224	0.980	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)NC(C)C	83917853	572454705	/nfs/dbraw/zinc/45/47/05/572454705.db2.gz	QWMACGPRXBVWOF-ZETCQYMHSA-N	0	0	190.268	0.616	10	30		ACEERN
C=C[C@@H](O)C1(O)CCCC1	307311294	572454827	/nfs/dbraw/zinc/45/48/27/572454827.db2.gz	FUWXYUSKNDRBHU-SSDOTTSWSA-N	0	0	142.198	0.838	10	30		ACEERN
C=CC[C@H]1[C@@H]2OCC=C[C@H]2[C@@H](O)[C@H]1O	307303808	572454937	/nfs/dbraw/zinc/45/49/37/572454937.db2.gz	WCIKNEQHZYNHJL-KJPMQGKISA-N	0	0	196.246	0.485	10	30		ACEERN
CC[C@H](C#N)S(=O)(=O)N(C)CC	83921061	572454974	/nfs/dbraw/zinc/45/49/74/572454974.db2.gz	JFSBCIRRKTWZSI-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
C=C[C@H](C)N1CC(=O)N(C)[C@H](C)C1	307378328	572455012	/nfs/dbraw/zinc/45/50/12/572455012.db2.gz	CTGCYRSAWGBWDH-DTWKUNHWSA-N	0	0	182.267	0.723	10	30		ACEERN
C#CCONC(=O)N1CCCCC1	307387909	572455149	/nfs/dbraw/zinc/45/51/49/572455149.db2.gz	FNIAGUJRRACRMD-UHFFFAOYSA-N	0	0	182.223	0.747	10	30		ACEERN
CCCCS[C@H](C#N)C(N)=O	238248470	572455221	/nfs/dbraw/zinc/45/52/21/572455221.db2.gz	JWCKPGVNRPRJIJ-ZCFIWIBFSA-N	0	0	172.253	0.897	10	30		ACEERN
CCOC(=O)C[C@@H]1CC[C@H](CC#N)[NH2+]1	238248472	572455241	/nfs/dbraw/zinc/45/52/41/572455241.db2.gz	SEENEPHDAORKNL-BDAKNGLRSA-N	0	0	196.250	0.974	10	30		ACEERN
C#CCOC(=O)c1c(C)ncn1C	307356984	572455243	/nfs/dbraw/zinc/45/52/43/572455243.db2.gz	VWHMKCVQLVRNLA-UHFFFAOYSA-N	0	0	178.191	0.519	10	30		ACEERN
CCCN(C)S(=O)(=O)[C@@H](C)C#N	83921125	572455326	/nfs/dbraw/zinc/45/53/26/572455326.db2.gz	IIOKIVFKDIGRMZ-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
N#C[C@H](CCO)NC1CC1	402419778	572455356	/nfs/dbraw/zinc/45/53/56/572455356.db2.gz	BNNRAZBDXNFDNK-ZETCQYMHSA-N	0	0	140.186	0.013	10	30		ACEERN
CCCNS(=O)(=O)[C@@H](C#N)CC	83917667	572455451	/nfs/dbraw/zinc/45/54/51/572455451.db2.gz	ODYFRYJUMBFWEX-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)N(C)OC	83917722	572455454	/nfs/dbraw/zinc/45/54/54/572455454.db2.gz	FHWNGEGQAQDOOE-LURJTMIESA-N	0	0	192.240	0.112	10	30		ACEERN
C[C@@H](C(=O)NCCC1CC1)/C(N)=N/O	83912074	572455474	/nfs/dbraw/zinc/45/54/74/572455474.db2.gz	QJVXCMDVPXPMBD-ZCFIWIBFSA-N	0	0	199.254	0.285	10	30		ACEERN
CCONS(=O)(=O)[C@H](C#N)CC	83918039	572455491	/nfs/dbraw/zinc/45/54/91/572455491.db2.gz	OBDXPNUQJBPCBZ-LURJTMIESA-N	0	0	192.240	0.159	10	30		ACEERN
C=CCNS(=O)(=O)[C@@H](C#N)CC	83917944	572455518	/nfs/dbraw/zinc/45/55/18/572455518.db2.gz	WCNHREWKRKULQK-SSDOTTSWSA-N	0	0	188.252	0.394	10	30		ACEERN
C=C(C(N)=O)[C@@H](O)CCCCC	90429696	572455797	/nfs/dbraw/zinc/45/57/97/572455797.db2.gz	GITFVWKSRJFTQH-QMMMGPOBSA-N	0	0	171.240	0.969	10	30		ACEERN
CC(C)CNS(=O)(=O)[C@@H](C)C#N	83917977	572455860	/nfs/dbraw/zinc/45/58/60/572455860.db2.gz	IHUPZPNZJLHMSM-ZETCQYMHSA-N	0	0	190.268	0.474	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)NC1CC1	83917917	572455878	/nfs/dbraw/zinc/45/58/78/572455878.db2.gz	UVHYEMXMLKRYKW-ZETCQYMHSA-N	0	0	188.252	0.370	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@H]1C(=O)OC	307301461	572456174	/nfs/dbraw/zinc/45/61/74/572456174.db2.gz	UDEWCZMQGTZIBO-BWZBUEFSSA-N	0	0	170.208	0.733	10	30		ACEERN
CCN(CC)S(=O)(=O)[C@H](C)C#N	83917816	572456229	/nfs/dbraw/zinc/45/62/29/572456229.db2.gz	QISUSRLVLIBQRN-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
CC[C@H](C#N)S(=O)(=O)NC1CC1	83917918	572456350	/nfs/dbraw/zinc/45/63/50/572456350.db2.gz	UVHYEMXMLKRYKW-SSDOTTSWSA-N	0	0	188.252	0.370	10	30		ACEERN
CC[C@@H](C)NS(=O)(=O)[C@H](C)C#N	83917788	572456360	/nfs/dbraw/zinc/45/63/60/572456360.db2.gz	BCPOOJKWVXVOOV-RNFRBKRXSA-N	0	0	190.268	0.616	10	30		ACEERN
C[C@H]1CC[C@@]1(C#N)NCCCO	308030034	572461113	/nfs/dbraw/zinc/46/11/13/572461113.db2.gz	IRIGADBTRQKMFV-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
CC1CC(=O)N(C[C@@H](C)C#N)C(=O)C1	61828811	572456423	/nfs/dbraw/zinc/45/64/23/572456423.db2.gz	SNCYYLQCAOVNTM-QMMMGPOBSA-N	0	0	194.234	0.931	10	30		ACEERN
CCOC[C@@H](O)CN(C)[C@@H](C)C#N	68953008	572456455	/nfs/dbraw/zinc/45/64/55/572456455.db2.gz	ILCPZKMKMJJPOS-IUCAKERBSA-N	0	0	186.255	0.228	10	30		ACEERN
C[C@H](C(=O)NCCC1CC1)/C(N)=N/O	83912073	572456566	/nfs/dbraw/zinc/45/65/66/572456566.db2.gz	QJVXCMDVPXPMBD-LURJTMIESA-N	0	0	199.254	0.285	10	30		ACEERN
CCC[C@@H](O)N=C(OC)OC	238256519	572464368	/nfs/dbraw/zinc/46/43/68/572464368.db2.gz	ZOIIDUBFSUROQJ-ZCFIWIBFSA-N	0	0	161.201	0.754	10	30		ACEERN
CC[C@H](C)NS(=O)(=O)[C@H](C)C#N	83917790	572456602	/nfs/dbraw/zinc/45/66/02/572456602.db2.gz	BCPOOJKWVXVOOV-NKWVEPMBSA-N	0	0	190.268	0.616	10	30		ACEERN
CC1CC(=O)N(C[C@H](C)C#N)C(=O)C1	61828812	572456656	/nfs/dbraw/zinc/45/66/56/572456656.db2.gz	SNCYYLQCAOVNTM-MRVPVSSYSA-N	0	0	194.234	0.931	10	30		ACEERN
CCCCNS(=O)(=O)[C@@H](C)C#N	83920559	572456657	/nfs/dbraw/zinc/45/66/57/572456657.db2.gz	AAIALWSCEZGSHJ-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
O=C1C=CC(=O)c2n[nH]cc21	196791036	572456735	/nfs/dbraw/zinc/45/67/35/572456735.db2.gz	HNZGRPNGZQXWLV-UHFFFAOYSA-N	0	0	148.121	0.345	10	30		ACEERN
CC[C@H](C#N)S(=O)(=O)N(C)OC	83917723	572456750	/nfs/dbraw/zinc/45/67/50/572456750.db2.gz	FHWNGEGQAQDOOE-ZCFIWIBFSA-N	0	0	192.240	0.112	10	30		ACEERN
CC(C)CNS(=O)(=O)[C@H](C)C#N	83917980	572456769	/nfs/dbraw/zinc/45/67/69/572456769.db2.gz	IHUPZPNZJLHMSM-SSDOTTSWSA-N	0	0	190.268	0.474	10	30		ACEERN
C=CC[C@H](O)C(=O)CC(=O)OCC	238255654	572456913	/nfs/dbraw/zinc/45/69/13/572456913.db2.gz	NZSSAFCNXKUWFE-ZETCQYMHSA-N	0	0	186.207	0.446	10	30		ACEERN
N/C(=N/O)c1ncn(C2CCCC2)n1	61843699	572456927	/nfs/dbraw/zinc/45/69/27/572456927.db2.gz	SNRRBFAPJYUFAS-UHFFFAOYSA-N	0	0	195.226	0.488	10	30		ACEERN
CCn1ncc(C#CCCO)c1F	300955667	572456930	/nfs/dbraw/zinc/45/69/30/572456930.db2.gz	PPDSKZYKYOGPFF-UHFFFAOYSA-N	0	0	182.198	0.776	10	30		ACEERN
CC[C@H](C)NS(=O)(=O)[C@@H](C)C#N	83917787	572457058	/nfs/dbraw/zinc/45/70/58/572457058.db2.gz	BCPOOJKWVXVOOV-BQBZGAKWSA-N	0	0	190.268	0.616	10	30		ACEERN
CC(C)C(=O)C1=CC(=O)C=CC1=O	196792965	572457176	/nfs/dbraw/zinc/45/71/76/572457176.db2.gz	UVICVJVGHHXXRA-UHFFFAOYSA-N	0	0	178.187	0.846	10	30		ACEERN
N/C(CC(=O)NCCC1CC1)=N/O	83912076	572457408	/nfs/dbraw/zinc/45/74/08/572457408.db2.gz	YGRATYUFYGOARM-UHFFFAOYSA-N	0	0	185.227	0.039	10	30		ACEERN
CC[C@H](C)n1cnc(/C(N)=N/O)n1	61843614	572457425	/nfs/dbraw/zinc/45/74/25/572457425.db2.gz	DSYDFYYRJMPIQP-YFKPBYRVSA-N	0	0	183.215	0.344	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)N(C)CC	83921060	572457635	/nfs/dbraw/zinc/45/76/35/572457635.db2.gz	JFSBCIRRKTWZSI-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
CCN(CC)S(=O)(=O)[C@@H](C)C#N	83917815	572457667	/nfs/dbraw/zinc/45/76/67/572457667.db2.gz	QISUSRLVLIBQRN-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
CC1CC(=O)N(CC#N)C(=O)C1	61828780	572457695	/nfs/dbraw/zinc/45/76/95/572457695.db2.gz	DMBPYBUQONLMQO-UHFFFAOYSA-N	0	0	166.180	0.295	10	30		ACEERN
C=CCN[C@@H](CS)C(=O)OCC	238251962	572457911	/nfs/dbraw/zinc/45/79/11/572457911.db2.gz	XJZUSGWNDAZKSL-ZETCQYMHSA-N	0	0	189.280	0.624	10	30		ACEERN
CC[C@@H](C)n1cnc(/C(N)=N/O)n1	61843613	572458030	/nfs/dbraw/zinc/45/80/30/572458030.db2.gz	DSYDFYYRJMPIQP-RXMQYKEDSA-N	0	0	183.215	0.344	10	30		ACEERN
CCONS(=O)(=O)[C@@H](C#N)CC	83918040	572458038	/nfs/dbraw/zinc/45/80/38/572458038.db2.gz	OBDXPNUQJBPCBZ-ZCFIWIBFSA-N	0	0	192.240	0.159	10	30		ACEERN
C=C(CC)[C@H](NC=O)C(=O)OCC	238255638	572458052	/nfs/dbraw/zinc/45/80/52/572458052.db2.gz	BUGFMENVMYOQER-QMMMGPOBSA-N	0	0	185.223	0.630	10	30		ACEERN
CC[N@H+](CC=O)CC1CC1	68947494	572458162	/nfs/dbraw/zinc/45/81/62/572458162.db2.gz	LVHQRLGHHMDQGE-UHFFFAOYSA-N	0	0	141.214	0.917	10	30		ACEERN
CCCN(C)S(=O)(=O)[C@H](C)C#N	83921127	572458166	/nfs/dbraw/zinc/45/81/66/572458166.db2.gz	IIOKIVFKDIGRMZ-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
C#C[C@H](O)C[C@H]1CC=C[C@@H]1O	307331260	572458217	/nfs/dbraw/zinc/45/82/17/572458217.db2.gz	ZHAJIFGIABHRQB-VGMNWLOBSA-N	0	0	152.193	0.308	10	30		ACEERN
COCC#CCC#CCO	196791942	572458276	/nfs/dbraw/zinc/45/82/76/572458276.db2.gz	SFKIOLQIVNLSOY-UHFFFAOYSA-N	0	0	138.166	0.022	10	30		ACEERN
C=C=C(C#CCOC)CO	196791956	572458368	/nfs/dbraw/zinc/45/83/68/572458368.db2.gz	DAVAUEIGCDUTNH-UHFFFAOYSA-N	0	0	138.166	0.340	10	30		ACEERN
C=C[C@@H](C)[C@H](NC(C)=O)C(=O)OCC	238255251	572458418	/nfs/dbraw/zinc/45/84/18/572458418.db2.gz	PPDYTYCYICNLEB-APPZFPTMSA-N	0	0	199.250	0.876	10	30		ACEERN
CC#C[C@]1(O)CCOC1	307355988	572458525	/nfs/dbraw/zinc/45/85/25/572458525.db2.gz	YVFWRJFSMKUUIY-ZETCQYMHSA-N	0	0	126.155	0.161	10	30		ACEERN
C#CC(=O)N[C@@H](C(=O)OCC)C(C)C	238255541	572458552	/nfs/dbraw/zinc/45/85/52/572458552.db2.gz	CVHIJKWYZLEDIX-SECBINFHSA-N	0	0	197.234	0.324	10	30		ACEERN
CCOC(=O)[C@@H](N)[C@@H](S)C(C)C	238252102	572458558	/nfs/dbraw/zinc/45/85/58/572458558.db2.gz	LSVBJNZHVFFUCD-BQBZGAKWSA-N	0	0	191.296	0.831	10	30		ACEERN
CCCCS(=O)(=O)CC[C@H]1CO1	308029893	572460800	/nfs/dbraw/zinc/46/08/00/572460800.db2.gz	INJSTCXGNPENMU-QMMMGPOBSA-N	0	0	192.280	0.990	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H]2COC[C@H]21	307395754	572458737	/nfs/dbraw/zinc/45/87/37/572458737.db2.gz	NWBNYSMUIMEUAN-FKSUSPILSA-N	0	0	140.182	0.426	10	30		ACEERN
C#CCN1C(=O)CC(C)CC1=O	61829099	572458764	/nfs/dbraw/zinc/45/87/64/572458764.db2.gz	DLKLTQUKIKKHMT-UHFFFAOYSA-N	0	0	165.192	0.405	10	30		ACEERN
C[C@H]1CC[C@]1(C#N)NCCCO	308030029	572460815	/nfs/dbraw/zinc/46/08/15/572460815.db2.gz	IRIGADBTRQKMFV-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
C=C[C@H](O)C(=C)OC	196791576	572458913	/nfs/dbraw/zinc/45/89/13/572458913.db2.gz	SUOMIVWTSUCJAK-LURJTMIESA-N	0	0	114.144	0.693	10	30		ACEERN
CCOC(=O)CC(=O)[C@@H](C)C#N	238255531	572458948	/nfs/dbraw/zinc/45/89/48/572458948.db2.gz	OQETUPPEGURHTG-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
C=C[C@@H](O)C(=C)OC	196791563	572459075	/nfs/dbraw/zinc/45/90/75/572459075.db2.gz	SUOMIVWTSUCJAK-ZCFIWIBFSA-N	0	0	114.144	0.693	10	30		ACEERN
C=C(C)[C@H](NC=O)C(=O)OCC	238255681	572459375	/nfs/dbraw/zinc/45/93/75/572459375.db2.gz	MGRGMFJDWRIAFH-ZETCQYMHSA-N	0	0	171.196	0.240	10	30		ACEERN
C=C[C@H](C)[C@H](NC(C)=O)C(=O)OCC	238255218	572459447	/nfs/dbraw/zinc/45/94/47/572459447.db2.gz	PPDYTYCYICNLEB-CBAPKCEASA-N	0	0	199.250	0.876	10	30		ACEERN
CCCCn1cnc(/C(N)=N/O)n1	61843678	572459462	/nfs/dbraw/zinc/45/94/62/572459462.db2.gz	NEUAFJQESGYDMD-UHFFFAOYSA-N	0	0	183.215	0.173	10	30		ACEERN
CCOC(=O)C[C@H]1CC[C@H](CC#N)[NH2+]1	238254525	572459796	/nfs/dbraw/zinc/45/97/96/572459796.db2.gz	SEENEPHDAORKNL-RKDXNWHRSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H](C=O)N(C)c1ccc(C#N)nn1	714441742	572459889	/nfs/dbraw/zinc/45/98/89/572459889.db2.gz	JKLMQELXQQYOKY-SSDOTTSWSA-N	0	0	190.206	0.372	10	30		ACEERN
CCC[C@H](NC=O)N(O)[C@@H](C#N)CC	238255826	572459890	/nfs/dbraw/zinc/45/98/90/572459890.db2.gz	QYBNYSBCKQPUIZ-RKDXNWHRSA-N	0	0	199.254	0.852	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)C=NO	714441685	572459965	/nfs/dbraw/zinc/45/99/65/572459965.db2.gz	IMZPUGKTFBUOHT-BWZBUEFSSA-N	0	0	184.239	0.949	10	30		ACEERN
CCC(=NNCC(N)=O)C(C)C	308028724	572459994	/nfs/dbraw/zinc/45/99/94/572459994.db2.gz	IEBAPTKMYSTFEN-UHFFFAOYSA-N	0	0	171.244	0.483	10	30		ACEERN
C=C[C@H]([NH2+]C1CC1)C(=O)[O-]	300945529	572460043	/nfs/dbraw/zinc/46/00/43/572460043.db2.gz	FCLOAJIKLIAUFV-LURJTMIESA-N	0	0	141.170	0.378	10	30		ACEERN
C[C@@H](C=O)N(C)c1ccc(C#N)nn1	714441743	572460272	/nfs/dbraw/zinc/46/02/72/572460272.db2.gz	JKLMQELXQQYOKY-ZETCQYMHSA-N	0	0	190.206	0.372	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CC[C@H](O)C1	307304885	572460081	/nfs/dbraw/zinc/46/00/81/572460081.db2.gz	HJDXPPSOJNKYIT-YIZRAAEISA-N	0	0	156.225	0.942	10	30		ACEERN
C[C@@H](C=NO)N(C)C(=O)[C@H]1C[C@H]1C	714441688	572460102	/nfs/dbraw/zinc/46/01/02/572460102.db2.gz	IMZPUGKTFBUOHT-CSMHCCOUSA-N	0	0	184.239	0.949	10	30		ACEERN
CC#CC[C@H](O)c1cc(OC)n(C)n1	300976812	572460135	/nfs/dbraw/zinc/46/01/35/572460135.db2.gz	QYZDJEPVWJQWAF-VIFPVBQESA-N	0	0	194.234	0.876	10	30		ACEERN
C[C@@H](C=NO)N(C)C(=O)[C@@H]1C[C@H]1C	714441692	572460194	/nfs/dbraw/zinc/46/01/94/572460194.db2.gz	IMZPUGKTFBUOHT-GJMOJQLCSA-N	0	0	184.239	0.949	10	30		ACEERN
CCO[C@H](C=O)[C@H](C=O)OCC	238254789	572460297	/nfs/dbraw/zinc/46/02/97/572460297.db2.gz	VFRGSYRQFUNSOX-OCAPTIKFSA-N	0	0	174.196	0.194	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)C=NO	714441695	572460382	/nfs/dbraw/zinc/46/03/82/572460382.db2.gz	IMZPUGKTFBUOHT-PRJMDXOYSA-N	0	0	184.239	0.949	10	30		ACEERN
CCC(=O)N[C@H]1CCC[C@@H]1/C(N)=N/O	61887401	572460517	/nfs/dbraw/zinc/46/05/17/572460517.db2.gz	RFTNMZPGLZUYQN-BQBZGAKWSA-N	0	0	199.254	0.428	10	30		ACEERN
CCN(O)C(=O)[C@@H](O)c1ccccc1	238253691	572460531	/nfs/dbraw/zinc/46/05/31/572460531.db2.gz	WOJYWOYPBBEPES-VIFPVBQESA-N	0	0	195.218	0.958	10	30		ACEERN
CSC1(CNC(=O)CS)CC1	235062942	572460575	/nfs/dbraw/zinc/46/05/75/572460575.db2.gz	BVMCXHXTYCPQPO-UHFFFAOYSA-N	0	0	191.321	0.928	10	30		ACEERN
C=C=CC(=O)CC(=O)OCC	238254471	572460743	/nfs/dbraw/zinc/46/07/43/572460743.db2.gz	JPGPMFFSCCVHHG-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
CCCCS(=O)(=O)CC[C@@H]1CO1	308029890	572460867	/nfs/dbraw/zinc/46/08/67/572460867.db2.gz	INJSTCXGNPENMU-MRVPVSSYSA-N	0	0	192.280	0.990	10	30		ACEERN
C[C@@H](C#N)n1cnc(CO)c1	235060866	572461770	/nfs/dbraw/zinc/46/17/70/572461770.db2.gz	PHZGYKBZXROIIJ-LURJTMIESA-N	0	0	151.169	0.460	10	30		ACEERN
C#CCONC(=O)c1sccc1N	307303564	572461155	/nfs/dbraw/zinc/46/11/55/572461155.db2.gz	POJOXWPAFNTTIV-UHFFFAOYSA-N	0	0	196.231	0.625	10	30		ACEERN
C=CC[C@@H](O)C(=O)CC(=O)OCC	238255884	572461429	/nfs/dbraw/zinc/46/14/29/572461429.db2.gz	NZSSAFCNXKUWFE-SSDOTTSWSA-N	0	0	186.207	0.446	10	30		ACEERN
CCCO[C@]1(CC)NC=CC(=O)C1=O	238254067	572461444	/nfs/dbraw/zinc/46/14/44/572461444.db2.gz	VQLHSGPPGDAIIE-JTQLQIEISA-N	0	0	197.234	0.774	10	30		ACEERN
CCOC(=O)CC(=O)[C@H](C)C#N	238255797	572461463	/nfs/dbraw/zinc/46/14/63/572461463.db2.gz	OQETUPPEGURHTG-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
CCCC[C@](S)(CCO)C(N)=O	238254486	572461504	/nfs/dbraw/zinc/46/15/04/572461504.db2.gz	HOCUKQQZFZKKCX-QMMMGPOBSA-N	0	0	191.296	0.713	10	30		ACEERN
CCN1[C@@H](C)CNC(=O)[C@H]1CC#N	250350610	572461510	/nfs/dbraw/zinc/46/15/10/572461510.db2.gz	RGGYFAGXCWIEEM-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CCO[C@@H](C=O)[C@H](C=O)OCC	238254778	572461511	/nfs/dbraw/zinc/46/15/11/572461511.db2.gz	VFRGSYRQFUNSOX-YUMQZZPRSA-N	0	0	174.196	0.194	10	30		ACEERN
CCN(O)C(=O)[C@H](O)c1ccccc1	238253718	572461716	/nfs/dbraw/zinc/46/17/16/572461716.db2.gz	WOJYWOYPBBEPES-SECBINFHSA-N	0	0	195.218	0.958	10	30		ACEERN
N#C[C@H]1[C@@H]2CC[C@H](O)[C@H]12	214825792	572461588	/nfs/dbraw/zinc/46/15/88/572461588.db2.gz	HLRKECNQLCCARA-AXMZGBSTSA-N	0	0	123.155	0.527	10	30		ACEERN
C#CC[C@H](O)C[C@@H]1O[C@@H]1C	307387881	572461967	/nfs/dbraw/zinc/46/19/67/572461967.db2.gz	FIPQHVDKFREEHL-CSMHCCOUSA-N	0	0	140.182	0.548	10	30		ACEERN
C=CC[C@H](C(N)=O)C(C)(C)O	207451639	572462016	/nfs/dbraw/zinc/46/20/16/572462016.db2.gz	YSAIMPLBASYYSA-ZCFIWIBFSA-N	0	0	157.213	0.435	10	30		ACEERN
C=C(C)CSc1nncn1N	307336745	572462116	/nfs/dbraw/zinc/46/21/16/572462116.db2.gz	SKFVJXGRBGEJBN-UHFFFAOYSA-N	0	0	170.241	0.660	10	30		ACEERN
C=C(C)C(=O)O[C@@H](C)C(=O)NCC	238253728	572462120	/nfs/dbraw/zinc/46/21/20/572462120.db2.gz	FVHJTXSJWBUBIC-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
CCN1[C@H](C)CNC(=O)[C@H]1CC#N	250350609	572462251	/nfs/dbraw/zinc/46/22/51/572462251.db2.gz	RGGYFAGXCWIEEM-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1CCOC[C@@H]1C	300968708	572462334	/nfs/dbraw/zinc/46/23/34/572462334.db2.gz	GZRBWZBNIOIJIJ-AXFHLTTASA-N	0	0	196.294	0.904	10	30		ACEERN
O=C1CNC(=O)N1/N=C/c1ccco1	69060382	572462433	/nfs/dbraw/zinc/46/24/33/572462433.db2.gz	MLLPSDCZQBCZOS-ONNFQVAWSA-N	0	0	193.162	0.165	10	30		ACEERN
C=C[C@@H]([NH2+]C1(C)CC1)C(=O)[O-]	300991094	572462446	/nfs/dbraw/zinc/46/24/46/572462446.db2.gz	FYEFLUNEDPOMEH-ZCFIWIBFSA-N	0	0	155.197	0.768	10	30		ACEERN
C=CC(=O)C1(O)CC(OCC)C1	238255878	572462454	/nfs/dbraw/zinc/46/24/54/572462454.db2.gz	HPTBUPOSOARUKF-UHFFFAOYSA-N	0	0	170.208	0.672	10	30		ACEERN
CCN(CC)c1noc(N)c1C#N	227320227	572463238	/nfs/dbraw/zinc/46/32/38/572463238.db2.gz	PVTHVFVCIYTYKF-UHFFFAOYSA-N	0	0	180.211	0.975	10	30		ACEERN
C#CC(=O)N[C@H](C(=O)OCC)C(C)C	238254314	572462514	/nfs/dbraw/zinc/46/25/14/572462514.db2.gz	CVHIJKWYZLEDIX-VIFPVBQESA-N	0	0	197.234	0.324	10	30		ACEERN
CCOC(=O)[C@H](N)[C@H](S)C(C)C	238254727	572462597	/nfs/dbraw/zinc/46/25/97/572462597.db2.gz	LSVBJNZHVFFUCD-RNFRBKRXSA-N	0	0	191.296	0.831	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C[C@H]1C(=O)OC	307301462	572462636	/nfs/dbraw/zinc/46/26/36/572462636.db2.gz	UDEWCZMQGTZIBO-GJMOJQLCSA-N	0	0	170.208	0.733	10	30		ACEERN
N#C[C@H]1[C@@H]2CC[C@@H](O)[C@H]12	214825839	572462719	/nfs/dbraw/zinc/46/27/19/572462719.db2.gz	HLRKECNQLCCARA-YTLHQDLWSA-N	0	0	123.155	0.527	10	30		ACEERN
C#C[C@H](O)C[C@@H]1CC=C[C@H]1O	307331262	572462943	/nfs/dbraw/zinc/46/29/43/572462943.db2.gz	ZHAJIFGIABHRQB-XHNCKOQMSA-N	0	0	152.193	0.308	10	30		ACEERN
C#C[C@H](O)C[C@@H]1CC=C[C@@H]1O	307331231	572463016	/nfs/dbraw/zinc/46/30/16/572463016.db2.gz	ZHAJIFGIABHRQB-CIUDSAMLSA-N	0	0	152.193	0.308	10	30		ACEERN
O=CCn1c2c([nH]c1=S)C[NH2+]CC2	74239579	572463217	/nfs/dbraw/zinc/46/32/17/572463217.db2.gz	PROCWENANGGLQA-UHFFFAOYSA-N	0	0	197.263	0.390	10	30		ACEERN
C#CCC(=O)NCc1[nH]cnc1C	307370203	572463102	/nfs/dbraw/zinc/46/31/02/572463102.db2.gz	OTHSDOCKRUQBNI-UHFFFAOYSA-N	0	0	177.207	0.358	10	30		ACEERN
CCC(=O)N[C@@H]1CCC[C@H]1/C(N)=N/O	61887403	572463112	/nfs/dbraw/zinc/46/31/12/572463112.db2.gz	RFTNMZPGLZUYQN-RNFRBKRXSA-N	0	0	199.254	0.428	10	30		ACEERN
C#C[C@H](NCCC)c1nc[nH]n1	83947896	572463321	/nfs/dbraw/zinc/46/33/21/572463321.db2.gz	XSEZFVCUDMJDRC-ZETCQYMHSA-N	0	0	164.212	0.479	10	30		ACEERN
C=CCC[C@@H](CO)NC#N	307326550	572463433	/nfs/dbraw/zinc/46/34/33/572463433.db2.gz	HXOVXMRRAPKDPY-ZETCQYMHSA-N	0	0	140.186	0.384	10	30		ACEERN
C=C(C[N@H+]1CCCOC[C@H]1C)C(=O)[O-]	307371413	572463720	/nfs/dbraw/zinc/46/37/20/572463720.db2.gz	PZAWFXIZIYCKTJ-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
CC#C[C@@]1(O)CCOC1	307355987	572463972	/nfs/dbraw/zinc/46/39/72/572463972.db2.gz	YVFWRJFSMKUUIY-SSDOTTSWSA-N	0	0	126.155	0.161	10	30		ACEERN
CC#C[C@@H](O)[C@]1(OC)C=C[C@H](OC)O1	307303400	572464009	/nfs/dbraw/zinc/46/40/09/572464009.db2.gz	BQKAHBQWXAELPV-BBBLOLIVSA-N	0	0	198.218	0.272	10	30		ACEERN
CC#CC[C@@H](NN)[C@H]1[C@@H]2COC[C@@H]21	307350814	572464192	/nfs/dbraw/zinc/46/41/92/572464192.db2.gz	TZLATWLNOHXEQQ-RGOKHQFPSA-N	0	0	180.251	0.124	10	30		ACEERN
C#CCCC(=O)[C@@H]1[C@H]2COC[C@H]21	307382238	572464197	/nfs/dbraw/zinc/46/41/97/572464197.db2.gz	GRZQXKDYGVXHFE-MBTKJCJQSA-N	0	0	164.204	0.861	10	30		ACEERN
O=CCCn1cnc(C2CC2)n1	308034805	572464306	/nfs/dbraw/zinc/46/43/06/572464306.db2.gz	KDGUBZHJPCXYJO-UHFFFAOYSA-N	0	0	165.196	0.745	10	30		ACEERN
C#CC[C@H](O)C[C@H]1O[C@H]1C	307387880	572464420	/nfs/dbraw/zinc/46/44/20/572464420.db2.gz	FIPQHVDKFREEHL-BIIVOSGPSA-N	0	0	140.182	0.548	10	30		ACEERN
C=C(CC)[C@@H](NC=O)C(=O)OCC	238256655	572464553	/nfs/dbraw/zinc/46/45/53/572464553.db2.gz	BUGFMENVMYOQER-MRVPVSSYSA-N	0	0	185.223	0.630	10	30		ACEERN
C#C/C=C/C[C@H](O)C(=O)OCC	238257336	572464645	/nfs/dbraw/zinc/46/46/45/572464645.db2.gz	GWBACLXXUDDPNM-GJIOHYHPSA-N	0	0	168.192	0.490	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CSC(=O)C1	307387579	572464799	/nfs/dbraw/zinc/46/47/99/572464799.db2.gz	DFURKBDKDLAZDG-ZETCQYMHSA-N	0	0	197.259	0.406	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1CCOC[C@@H]1C	300968711	572464804	/nfs/dbraw/zinc/46/48/04/572464804.db2.gz	GZRBWZBNIOIJIJ-DCAQKATOSA-N	0	0	196.294	0.904	10	30		ACEERN
C=C(C)[C@@H](NC=O)C(=O)OCC	238256684	572465003	/nfs/dbraw/zinc/46/50/03/572465003.db2.gz	MGRGMFJDWRIAFH-SSDOTTSWSA-N	0	0	171.196	0.240	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)[C@@H]([C@H](C)O)O1	307317287	572465483	/nfs/dbraw/zinc/46/54/83/572465483.db2.gz	KKGAALMNOKIXIC-LXGUWJNJSA-N	0	0	158.197	0.072	10	30		ACEERN
C#C[C@@H](NCCC)c1nc[nH]n1	83947897	572465920	/nfs/dbraw/zinc/46/59/20/572465920.db2.gz	XSEZFVCUDMJDRC-SSDOTTSWSA-N	0	0	164.212	0.479	10	30		ACEERN
C=C[C@H](C)[C@@H](NC(C)=O)C(=O)OCC	238256309	572465959	/nfs/dbraw/zinc/46/59/59/572465959.db2.gz	PPDYTYCYICNLEB-IONNQARKSA-N	0	0	199.250	0.876	10	30		ACEERN
CCOC(=O)CC(C)(C=O)C=O	238256517	572466032	/nfs/dbraw/zinc/46/60/32/572466032.db2.gz	CKVFRIZRYXAITJ-UHFFFAOYSA-N	0	0	172.180	0.344	10	30		ACEERN
N#CCC[NH2+][C@H](C(=O)[O-])C1CC1	61895260	572466164	/nfs/dbraw/zinc/46/61/64/572466164.db2.gz	IIADXXOGQLDPMF-ZETCQYMHSA-N	0	0	168.196	0.353	10	30		ACEERN
C=C[C@@H](C)[C@@H](NC(C)=O)C(=O)OCC	238256339	572466194	/nfs/dbraw/zinc/46/61/94/572466194.db2.gz	PPDYTYCYICNLEB-VXNVDRBHSA-N	0	0	199.250	0.876	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](O)C1(C)C)C(=O)[O-]	307345852	572466333	/nfs/dbraw/zinc/46/63/33/572466333.db2.gz	OOQHHMBUHHPZAA-QMMMGPOBSA-N	0	0	199.250	0.472	10	30		ACEERN
C=CC(CO)(CO)CC(=O)OCC	238256615	572466457	/nfs/dbraw/zinc/46/64/57/572466457.db2.gz	IBQMVTSFMVFDLA-UHFFFAOYSA-N	0	0	188.223	0.097	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC[C@@H](C)O1	307352711	572466651	/nfs/dbraw/zinc/46/66/51/572466651.db2.gz	RCOSJPYJGXJBRJ-SFYZADRCSA-N	0	0	168.192	0.730	10	30		ACEERN
C#C[C@@H]1[C@@H]2C=CNC(=O)[C@]23COC[C@H]13	307383019	572466675	/nfs/dbraw/zinc/46/66/75/572466675.db2.gz	COUPVRIGOSEDEF-PKIKSRDPSA-N	0	0	189.214	0.142	10	30		ACEERN
C=CC[C@]1(C)C[C@H](O)[C@H](CO)O1	307321937	572466699	/nfs/dbraw/zinc/46/66/99/572466699.db2.gz	RBYAWUUPXXLXRN-XHNCKOQMSA-N	0	0	172.224	0.463	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](O)[C@H]1C	307357122	572466797	/nfs/dbraw/zinc/46/67/97/572466797.db2.gz	WBDBWAFZQNFPAZ-BDAKNGLRSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C/C=C/C[C@@H](O)C(=O)OCC	238257949	572466936	/nfs/dbraw/zinc/46/69/36/572466936.db2.gz	GWBACLXXUDDPNM-HQZHTGGTSA-N	0	0	168.192	0.490	10	30		ACEERN
C=CCO[C@@H]1C=C[C@@H](O)[C@@H](C)O1	307385619	572466938	/nfs/dbraw/zinc/46/69/38/572466938.db2.gz	KINSZGJFBIHORT-HLTSFMKQSA-N	0	0	170.208	0.851	10	30		ACEERN
COC(=O)CC[C@@H]1O[C@@H]1[C@H](C)O	308036606	572466966	/nfs/dbraw/zinc/46/69/66/572466966.db2.gz	KWFDNNVUUOPRRB-VMHSAVOQSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CCONC(=O)c1coc(C)n1	307361960	572466986	/nfs/dbraw/zinc/46/69/86/572466986.db2.gz	FVCTZWGYRWMYDB-UHFFFAOYSA-N	0	0	180.163	0.278	10	30		ACEERN
CN1CC[C@](C#N)(N(C)C)C1	61992053	572467005	/nfs/dbraw/zinc/46/70/05/572467005.db2.gz	CGDJLTZACGVXIO-MRVPVSSYSA-N	0	0	153.229	0.146	10	30		ACEERN
C=CC[C@@H]1NC(=S)N(CC)C1=O	307313593	572467023	/nfs/dbraw/zinc/46/70/23/572467023.db2.gz	HHZYRJMYONXMIH-LURJTMIESA-N	0	0	184.264	0.668	10	30		ACEERN
CCOC(=O)Cc1cc[nH]c1C#N	238258728	572467059	/nfs/dbraw/zinc/46/70/59/572467059.db2.gz	LRZNVMSVCPTFRY-UHFFFAOYSA-N	0	0	178.191	0.992	10	30		ACEERN
CN1CC[C@@](C#N)(N(C)C)C1	61992052	572467154	/nfs/dbraw/zinc/46/71/54/572467154.db2.gz	CGDJLTZACGVXIO-QMMMGPOBSA-N	0	0	153.229	0.146	10	30		ACEERN
COC(=O)CC[C@@H]1O[C@H]1[C@H](C)O	308036605	572467197	/nfs/dbraw/zinc/46/71/97/572467197.db2.gz	KWFDNNVUUOPRRB-HAFWLYHUSA-N	0	0	174.196	0.088	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@H](C=O)C(C)C	238258272	572467225	/nfs/dbraw/zinc/46/72/25/572467225.db2.gz	RZAGYRZIGCAORB-YUMQZZPRSA-N	0	0	188.223	0.382	10	30		ACEERN
COCCCCN[C@@H](C)C#N	44658576	572467304	/nfs/dbraw/zinc/46/73/04/572467304.db2.gz	WKUOOQRSEMTJNR-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
C=CC[C@]1(CO)C[C@@H]2C[C@@H]2[C@@H]1O	307317348	572467364	/nfs/dbraw/zinc/46/73/64/572467364.db2.gz	KNAIZJBOBFZNNR-AATLWQCWSA-N	0	0	168.236	0.942	10	30		ACEERN
C#CC[NH2+]CCOC(F)F	307378813	572467376	/nfs/dbraw/zinc/46/73/76/572467376.db2.gz	XBULHRTZYNBODX-UHFFFAOYSA-N	0	0	149.140	0.448	10	30		ACEERN
CCOC(=O)[C@H](O)[C@H](C=O)CC	238258677	572467405	/nfs/dbraw/zinc/46/74/05/572467405.db2.gz	NAISAHNYFDXNLJ-NKWVEPMBSA-N	0	0	174.196	0.136	10	30		ACEERN
C#CC[C@@]1(O)CCOC1(C)C	307380929	572467511	/nfs/dbraw/zinc/46/75/11/572467511.db2.gz	GEPYUIJFAFTSAJ-SECBINFHSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@H](O)C[C@H]1O[C@@H]1C	307387883	572467607	/nfs/dbraw/zinc/46/76/07/572467607.db2.gz	FIPQHVDKFREEHL-GJMOJQLCSA-N	0	0	140.182	0.548	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@H](C=O)C(C)C	238258645	572467681	/nfs/dbraw/zinc/46/76/81/572467681.db2.gz	RZAGYRZIGCAORB-JGVFFNPUSA-N	0	0	188.223	0.382	10	30		ACEERN
CN1CC[C@@](C#N)(NCC2CC2)C1	61991076	572467742	/nfs/dbraw/zinc/46/77/42/572467742.db2.gz	FGHDPVCVZHVWMQ-JTQLQIEISA-N	0	0	179.267	0.584	10	30		ACEERN
CN(C)[C@@]1(C#N)CCN(C2CC2)C1	61992055	572467957	/nfs/dbraw/zinc/46/79/57/572467957.db2.gz	HJLUHVRTFHQPMM-SNVBAGLBSA-N	0	0	179.267	0.678	10	30		ACEERN
C=CCOC(=O)CC1OCCO1	307324307	572468024	/nfs/dbraw/zinc/46/80/24/572468024.db2.gz	JUSFMFSCXPCDKN-UHFFFAOYSA-N	0	0	172.180	0.479	10	30		ACEERN
C#C[C@@H](C)N[C@H](C)c1ncon1	307398974	572468038	/nfs/dbraw/zinc/46/80/38/572468038.db2.gz	ZUUWDMUXWKRQEN-RNFRBKRXSA-N	0	0	165.196	0.742	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@H](C)CS	238258226	572468042	/nfs/dbraw/zinc/46/80/42/572468042.db2.gz	DQTCSPAUBQGSIO-WDSKDSINSA-N	0	0	178.253	0.476	10	30		ACEERN
COC(=O)CC[C@@H]1O[C@H]1[C@@H](C)O	308036603	572468313	/nfs/dbraw/zinc/46/83/13/572468313.db2.gz	KWFDNNVUUOPRRB-CHKWXVPMSA-N	0	0	174.196	0.088	10	30		ACEERN
CC(C)CN[C@]1(C#N)CCN(C)C1	61990924	572468398	/nfs/dbraw/zinc/46/83/98/572468398.db2.gz	WRSYWVREHBZUAR-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@@H]1C(=O)OC	307301463	572468546	/nfs/dbraw/zinc/46/85/46/572468546.db2.gz	UDEWCZMQGTZIBO-PRJMDXOYSA-N	0	0	170.208	0.733	10	30		ACEERN
C=C[C@H](C)[C@@H](O)C(=O)OCC	238258584	572474828	/nfs/dbraw/zinc/47/48/28/572474828.db2.gz	PVLWZCNPNSVIGR-NKWVEPMBSA-N	0	0	158.197	0.733	10	30		ACEERN
C=C[C@H](C)[C@H](O)C(=O)OCC	238258208	572468577	/nfs/dbraw/zinc/46/85/77/572468577.db2.gz	PVLWZCNPNSVIGR-BQBZGAKWSA-N	0	0	158.197	0.733	10	30		ACEERN
CC(C)CN[C@@]1(C#N)CCN(C)C1	61990925	572468593	/nfs/dbraw/zinc/46/85/93/572468593.db2.gz	WRSYWVREHBZUAR-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CCOC(=O)CCC#CCC#CCO	238257927	572468716	/nfs/dbraw/zinc/46/87/16/572468716.db2.gz	HNKXKRVOJUWGJV-UHFFFAOYSA-N	0	0	194.230	0.719	10	30		ACEERN
COC(=O)CC[C@@H]1O[C@@H]1[C@@H](C)O	308036604	572468852	/nfs/dbraw/zinc/46/88/52/572468852.db2.gz	KWFDNNVUUOPRRB-GKROBHDKSA-N	0	0	174.196	0.088	10	30		ACEERN
CN1CC[C@@](C#N)(N2CCCC2)C1	61992060	572471088	/nfs/dbraw/zinc/47/10/88/572471088.db2.gz	IBAZGGOCGLDLQC-JTQLQIEISA-N	0	0	179.267	0.680	10	30		ACEERN
COC(=O)[C@H]1CN(CCC#N)C[C@@H]1C	87400439	572469255	/nfs/dbraw/zinc/46/92/55/572469255.db2.gz	XWWUGGSFNKTARP-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
COC(=O)[C@H]1CN(CCC#N)C[C@H]1C	87400438	572468965	/nfs/dbraw/zinc/46/89/65/572468965.db2.gz	XWWUGGSFNKTARP-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@H](C=O)CC	238258300	572469126	/nfs/dbraw/zinc/46/91/26/572469126.db2.gz	NAISAHNYFDXNLJ-BQBZGAKWSA-N	0	0	174.196	0.136	10	30		ACEERN
C#CC[C@H](C)NC(=O)C(C)(C)O	235068882	572469174	/nfs/dbraw/zinc/46/91/74/572469174.db2.gz	HTIPEQXAWNSGBB-ZETCQYMHSA-N	0	0	169.224	0.285	10	30		ACEERN
CO[C@@H](C)c1noc(CC#N)n1	234742174	572469175	/nfs/dbraw/zinc/46/91/75/572469175.db2.gz	QXASOFPYDNUNNP-YFKPBYRVSA-N	0	0	167.168	0.843	10	30		ACEERN
C=CC(C=C)[C@@H](O)C(=O)OCC	238257892	572469242	/nfs/dbraw/zinc/46/92/42/572469242.db2.gz	SUVLZIYKUVJMSA-MRVPVSSYSA-N	0	0	170.208	0.899	10	30		ACEERN
Cc1cnn(C)c1C#CCO	307315803	572469519	/nfs/dbraw/zinc/46/95/19/572469519.db2.gz	ZBCZCDWPZDYJIA-UHFFFAOYSA-N	0	0	150.181	0.072	10	30		ACEERN
CN(CCOCC1CC1)C[C@H](N)C#N	87400146	572469691	/nfs/dbraw/zinc/46/96/91/572469691.db2.gz	ZAEWMVBFCBAHIX-SNVBAGLBSA-N	0	0	197.282	0.196	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@H](C)CS	238258605	572469737	/nfs/dbraw/zinc/46/97/37/572469737.db2.gz	DQTCSPAUBQGSIO-NTSWFWBYSA-N	0	0	178.253	0.476	10	30		ACEERN
CCC[C@@](C#N)(CCC(N)=O)C(N)=O	238257864	572469810	/nfs/dbraw/zinc/46/98/10/572469810.db2.gz	ZBSIFVQCTJDMRN-VIFPVBQESA-N	0	0	197.238	0.047	10	30		ACEERN
CO[C@@H](C)CN(C)C(=O)CCS	308039046	572469880	/nfs/dbraw/zinc/46/98/80/572469880.db2.gz	MHDVOTKSKVCASJ-ZETCQYMHSA-N	0	0	191.296	0.800	10	30		ACEERN
CN1CC[C@](C#N)(N2CCCC2)C1	61992061	572469902	/nfs/dbraw/zinc/46/99/02/572469902.db2.gz	IBAZGGOCGLDLQC-SNVBAGLBSA-N	0	0	179.267	0.680	10	30		ACEERN
CCN(CC)[C@]1(C#N)CCN(C)C1	61992056	572469986	/nfs/dbraw/zinc/46/99/86/572469986.db2.gz	FGXQVFXBPAXUBZ-JTQLQIEISA-N	0	0	181.283	0.926	10	30		ACEERN
C=C(C)[C@H]1CN2C(=O)OC[C@@H]2[C@@H]1O	307376214	572470123	/nfs/dbraw/zinc/47/01/23/572470123.db2.gz	BJRXWVMQGBXJNQ-BWZBUEFSSA-N	0	0	183.207	0.374	10	30		ACEERN
CC(C)N(CC#N)Cc1ncnn1C	83971331	572470237	/nfs/dbraw/zinc/47/02/37/572470237.db2.gz	MFLWJHWPMAMZEX-UHFFFAOYSA-N	0	0	193.254	0.549	10	30		ACEERN
C#CCCn1ncc(C)c1C[NH3+]	307352495	572470290	/nfs/dbraw/zinc/47/02/90/572470290.db2.gz	MLILPPIWFXGVHL-UHFFFAOYSA-N	0	0	163.224	0.674	10	30		ACEERN
CN(CCOCC1CC1)C[C@@H](N)C#N	87400147	572470311	/nfs/dbraw/zinc/47/03/11/572470311.db2.gz	ZAEWMVBFCBAHIX-JTQLQIEISA-N	0	0	197.282	0.196	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@H]1C	307301475	572470423	/nfs/dbraw/zinc/47/04/23/572470423.db2.gz	UEWPUWQVBJTBHE-SVRRBLITSA-N	0	0	169.224	0.450	10	30		ACEERN
C#CCN1CC[S@](=O)C[C@H]1C	307321633	572470635	/nfs/dbraw/zinc/47/06/35/572470635.db2.gz	XDLRUJSNPFOWQA-KCJUWKMLSA-N	0	0	171.265	0.072	10	30		ACEERN
C=C[C@H](C)N1CC(=O)N(C)[C@@H](C)C1	307378333	572470672	/nfs/dbraw/zinc/47/06/72/572470672.db2.gz	CTGCYRSAWGBWDH-IUCAKERBSA-N	0	0	182.267	0.723	10	30		ACEERN
CC#C[C@H](O)c1ccnn1C	307322691	572470716	/nfs/dbraw/zinc/47/07/16/572470716.db2.gz	ZUCMNSFJLJIYNC-QMMMGPOBSA-N	0	0	150.181	0.477	10	30		ACEERN
C=CCO[C@@H]1C=C[C@H](O)[C@@H](C)O1	307385620	572470730	/nfs/dbraw/zinc/47/07/30/572470730.db2.gz	KINSZGJFBIHORT-VGMNWLOBSA-N	0	0	170.208	0.851	10	30		ACEERN
C=CC(=C)[C@@H](O)C(=O)OCC	238257762	572470739	/nfs/dbraw/zinc/47/07/39/572470739.db2.gz	LAEZRTROYLPNBC-SSDOTTSWSA-N	0	0	156.181	0.653	10	30		ACEERN
C=CCOCCN=[S@](C)(N)=O	404737910	572470837	/nfs/dbraw/zinc/47/08/37/572470837.db2.gz	ZDEBYQFBWHRSGL-NSHDSACASA-N	0	0	178.257	0.161	10	30		ACEERN
C#CC[C@H](C)NC(=O)CCS	235069481	572470839	/nfs/dbraw/zinc/47/08/39/572470839.db2.gz	WMSHRQAEKOZTQO-ZETCQYMHSA-N	0	0	171.265	0.834	10	30		ACEERN
CCN(CC#N)Cc1ncc[nH]1	308038289	572470902	/nfs/dbraw/zinc/47/09/02/572470902.db2.gz	LSWOJGBJYQBDDS-UHFFFAOYSA-N	0	0	164.212	0.755	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@H](C)CS	238258779	572473163	/nfs/dbraw/zinc/47/31/63/572473163.db2.gz	DQTCSPAUBQGSIO-RITPCOANSA-N	0	0	178.253	0.476	10	30		ACEERN
CO[C@H](C)CN(C)C(=O)CCS	308039039	572470958	/nfs/dbraw/zinc/47/09/58/572470958.db2.gz	MHDVOTKSKVCASJ-SSDOTTSWSA-N	0	0	191.296	0.800	10	30		ACEERN
C=CC#CC[C@@H](O)C(=O)OCC	238258055	572470979	/nfs/dbraw/zinc/47/09/79/572470979.db2.gz	SECARILEPYXBJL-MRVPVSSYSA-N	0	0	168.192	0.490	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@@H]1C	307301476	572471031	/nfs/dbraw/zinc/47/10/31/572471031.db2.gz	UEWPUWQVBJTBHE-XPUUQOCRSA-N	0	0	169.224	0.450	10	30		ACEERN
C#CCN(C)S(=O)(=O)[C@@H](C)CC	308039159	572471052	/nfs/dbraw/zinc/47/10/52/572471052.db2.gz	MKKMMNZHIFCVPY-QMMMGPOBSA-N	0	0	189.280	0.680	10	30		ACEERN
CCC[C@](N)(CCC#N)C(=O)OC	238258193	572471105	/nfs/dbraw/zinc/47/11/05/572471105.db2.gz	PAQFHECJTXQVSV-VIFPVBQESA-N	0	0	184.239	0.961	10	30		ACEERN
C#CCNCc1ncnn1CC	83977222	572473199	/nfs/dbraw/zinc/47/31/99/572473199.db2.gz	BDZBYSMHIVNDRQ-UHFFFAOYSA-N	0	0	164.212	0.021	10	30		ACEERN
C#C[C@@H](NS(C)(=O)=O)C(C)(C)C	307318341	572471186	/nfs/dbraw/zinc/47/11/86/572471186.db2.gz	QITFUKCIOHYHTF-SSDOTTSWSA-N	0	0	189.280	0.584	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@H](C=O)CC	238258851	572475138	/nfs/dbraw/zinc/47/51/38/572475138.db2.gz	NAISAHNYFDXNLJ-RQJHMYQMSA-N	0	0	174.196	0.136	10	30		ACEERN
C[C@H](O)[C@H](C)CC=O	34266066	572475032	/nfs/dbraw/zinc/47/50/32/572475032.db2.gz	GUXDGBBNSMURMG-RITPCOANSA-N	0	0	116.160	0.592	10	30		ACEERN
C=C1[C@H](O)CC[C@H]1O	307320864	572471287	/nfs/dbraw/zinc/47/12/87/572471287.db2.gz	PMFWNUKJKNWYKS-PHDIDXHHSA-N	0	0	114.144	0.058	10	30		ACEERN
CCN(CC)[C@@]1(C#N)CCN(C)C1	61992057	572471299	/nfs/dbraw/zinc/47/12/99/572471299.db2.gz	FGXQVFXBPAXUBZ-SNVBAGLBSA-N	0	0	181.283	0.926	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@H]1CCCO	307395280	572474390	/nfs/dbraw/zinc/47/43/90/572474390.db2.gz	NFRAMNPBTCJXMR-IUCAKERBSA-N	0	0	184.235	0.912	10	30		ACEERN
CCCN(CC#N)Cc1ncnn1C	83971320	572471383	/nfs/dbraw/zinc/47/13/83/572471383.db2.gz	XGCQUZXKGLMXRF-UHFFFAOYSA-N	0	0	193.254	0.551	10	30		ACEERN
C=CC[C@@H]1[C@H](C)[C@H]2CO[C@H](O2)[C@H]1O	307390210	572471488	/nfs/dbraw/zinc/47/14/88/572471488.db2.gz	RUARWASKUSEYFN-LOLPMWEVSA-N	0	0	184.235	0.931	10	30		ACEERN
CN1CC[C@](C#N)(NCC2CC2)C1	61991077	572471544	/nfs/dbraw/zinc/47/15/44/572471544.db2.gz	FGHDPVCVZHVWMQ-SNVBAGLBSA-N	0	0	179.267	0.584	10	30		ACEERN
C#C[C@H](C)N1C(=O)[C@H](C)[C@@H](C)C1=O	235066263	572471578	/nfs/dbraw/zinc/47/15/78/572471578.db2.gz	RDPJVFUGEBETAK-XLPZGREQSA-N	0	0	179.219	0.649	10	30		ACEERN
CN(C)[C@]1(C#N)CCN(C2CC2)C1	61992054	572471590	/nfs/dbraw/zinc/47/15/90/572471590.db2.gz	HJLUHVRTFHQPMM-JTQLQIEISA-N	0	0	179.267	0.678	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@H](C=O)C(C)C	238258826	572475054	/nfs/dbraw/zinc/47/50/54/572475054.db2.gz	RZAGYRZIGCAORB-SFYZADRCSA-N	0	0	188.223	0.382	10	30		ACEERN
CC(C)OC(=O)[C@H](N)C(C)(C)S	34049803	572471769	/nfs/dbraw/zinc/47/17/69/572471769.db2.gz	LJYGVYBDOQCIMK-LURJTMIESA-N	0	0	191.296	0.974	10	30		ACEERN
C#C[C@H](O)C[C@H]1CC=C[C@H]1O	307331245	572471845	/nfs/dbraw/zinc/47/18/45/572471845.db2.gz	ZHAJIFGIABHRQB-HRDYMLBCSA-N	0	0	152.193	0.308	10	30		ACEERN
C#Cc1c(C)nn(C)c1NC(C)=O	307368062	572471872	/nfs/dbraw/zinc/47/18/72/572471872.db2.gz	NLNBEGCJWAPGGR-UHFFFAOYSA-N	0	0	177.207	0.668	10	30		ACEERN
N#CCNCCn1cc(Cl)cn1	308039069	572471929	/nfs/dbraw/zinc/47/19/29/572471929.db2.gz	MHQYIEMHVCUOOX-UHFFFAOYSA-N	0	0	184.630	0.650	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1CCOC[C@H]1C	300969488	572471932	/nfs/dbraw/zinc/47/19/32/572471932.db2.gz	GZRBWZBNIOIJIJ-MXWKQRLJSA-N	0	0	196.294	0.904	10	30		ACEERN
C#CCN(C)S(=O)(=O)[C@H](C)CC	308039158	572472025	/nfs/dbraw/zinc/47/20/25/572472025.db2.gz	MKKMMNZHIFCVPY-MRVPVSSYSA-N	0	0	189.280	0.680	10	30		ACEERN
C#CCCNC(=O)[C@]1(C)C[C@H]1F	307350147	572472042	/nfs/dbraw/zinc/47/20/42/572472042.db2.gz	SUYHOVGUWCKLJE-VXNVDRBHSA-N	0	0	169.199	0.874	10	30		ACEERN
CC[C@@H](CCC#N)C(=O)CO	238260326	572472082	/nfs/dbraw/zinc/47/20/82/572472082.db2.gz	FPYNZJNYUWRGIY-ZETCQYMHSA-N	0	0	155.197	0.878	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCOC[C@H]1C	300945195	572472093	/nfs/dbraw/zinc/47/20/93/572472093.db2.gz	DXHSGVYBYDOEBM-PSASIEDQSA-N	0	0	197.234	0.089	10	30		ACEERN
C=CCO[C@@H]1C=C[C@@H](O)[C@H](C)O1	307385621	572472095	/nfs/dbraw/zinc/47/20/95/572472095.db2.gz	KINSZGJFBIHORT-YIZRAAEISA-N	0	0	170.208	0.851	10	30		ACEERN
CC(C)Cn1ncnc1C/C(N)=N/O	83978489	572475105	/nfs/dbraw/zinc/47/51/05/572475105.db2.gz	XBCCBIPLINXCGM-UHFFFAOYSA-N	0	0	197.242	0.223	10	30		ACEERN
C=C[C@@H](C)ONC#N	307380413	572472128	/nfs/dbraw/zinc/47/21/28/572472128.db2.gz	YGRSEURBRJJOJC-RXMQYKEDSA-N	0	0	112.132	0.563	10	30		ACEERN
CCC[C@@](O)(C(N)=O)[C@H](C)C#N	238258948	572472261	/nfs/dbraw/zinc/47/22/61/572472261.db2.gz	ZEFUXIOJEIQASP-SVRRBLITSA-N	0	0	170.212	0.163	10	30		ACEERN
C=CC[C@H](O)[C@]1(C)OCCC[C@@H]1O	307317988	572472292	/nfs/dbraw/zinc/47/22/92/572472292.db2.gz	LKVZECZNNSQWCB-GUBZILKMSA-N	0	0	186.251	0.853	10	30		ACEERN
C[C@@H](C=O)CCc1ncnn1C	83976276	572472301	/nfs/dbraw/zinc/47/23/01/572472301.db2.gz	UQISVELRZOBAFW-SSDOTTSWSA-N	0	0	167.212	0.583	10	30		ACEERN
CCOC(=O)CCC(=O)C=C(C)N	238259251	572475097	/nfs/dbraw/zinc/47/50/97/572475097.db2.gz	QBIKXVLUCCDPTD-SREVYHEPSA-N	0	0	185.223	0.761	10	30		ACEERN
C#CCOC[C@@H](O)CO[C@H](C)CC	238260142	572472577	/nfs/dbraw/zinc/47/25/77/572472577.db2.gz	KDPBLSYDWRMMCZ-NXEZZACHSA-N	0	0	186.251	0.812	10	30		ACEERN
C=CCNCc1ncnn1CCC	83977228	572472685	/nfs/dbraw/zinc/47/26/85/572472685.db2.gz	HLHNFUBUULQXRW-UHFFFAOYSA-N	0	0	180.255	0.964	10	30		ACEERN
C[C@H](C#N)CN1C[C@H](C)O[C@H](CO)C1	299956493	572472698	/nfs/dbraw/zinc/47/26/98/572472698.db2.gz	PPJSOTZFCDBVCO-UTLUCORTSA-N	0	0	198.266	0.228	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@](C)(C=O)CC	238259312	572472762	/nfs/dbraw/zinc/47/27/62/572472762.db2.gz	YOCGMBSWPQGAFP-IONNQARKSA-N	0	0	188.223	0.526	10	30		ACEERN
CCOC(=O)[C@H](O)[C@H](C)CS	238259086	572472773	/nfs/dbraw/zinc/47/27/73/572472773.db2.gz	DQTCSPAUBQGSIO-PHDIDXHHSA-N	0	0	178.253	0.476	10	30		ACEERN
CC#C[C@@H](O)c1nccn1CC	307326223	572472863	/nfs/dbraw/zinc/47/28/63/572472863.db2.gz	UASWXZYUVWPLOL-MRVPVSSYSA-N	0	0	164.208	0.960	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@H](C=O)CC	238259140	572472865	/nfs/dbraw/zinc/47/28/65/572472865.db2.gz	NAISAHNYFDXNLJ-RNFRBKRXSA-N	0	0	174.196	0.136	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@H](C)O1	307352710	572472873	/nfs/dbraw/zinc/47/28/73/572472873.db2.gz	RCOSJPYJGXJBRJ-JGVFFNPUSA-N	0	0	168.192	0.730	10	30		ACEERN
C#CC(C)(C)NCc1ncnn1CC	83978248	572472971	/nfs/dbraw/zinc/47/29/71/572472971.db2.gz	CJGZEYNHABKYAU-UHFFFAOYSA-N	0	0	192.266	0.799	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@](C)(C=O)CC	238259121	572473047	/nfs/dbraw/zinc/47/30/47/572473047.db2.gz	YOCGMBSWPQGAFP-VXNVDRBHSA-N	0	0	188.223	0.526	10	30		ACEERN
C=CCOCCN=[S@@](C)(N)=O	404737908	572473126	/nfs/dbraw/zinc/47/31/26/572473126.db2.gz	ZDEBYQFBWHRSGL-LLVKDONJSA-N	0	0	178.257	0.161	10	30		ACEERN
C#CC(=O)N(C)Cc1cnccn1	307355177	572473188	/nfs/dbraw/zinc/47/31/88/572473188.db2.gz	UAWOEKAARSLRHD-UHFFFAOYSA-N	0	0	175.191	0.068	10	30		ACEERN
C=C[C@H]1CO[C@H](C)[C@H]1O	307397331	572473201	/nfs/dbraw/zinc/47/32/01/572473201.db2.gz	QWZAORIACAVXRH-DSYKOEDSSA-N	0	0	128.171	0.568	10	30		ACEERN
C#CCNCc1ncnn1CCC	83977220	572473271	/nfs/dbraw/zinc/47/32/71/572473271.db2.gz	LFCABUICQRKLGY-UHFFFAOYSA-N	0	0	178.239	0.411	10	30		ACEERN
C[C@H](C#N)CN1C[C@@H](CO)O[C@H](C)C1	299956489	572473366	/nfs/dbraw/zinc/47/33/66/572473366.db2.gz	PPJSOTZFCDBVCO-BBBLOLIVSA-N	0	0	198.266	0.228	10	30		ACEERN
CC[C@@H](CC=O)N1C(=O)CCC1=O	238259973	572473381	/nfs/dbraw/zinc/47/33/81/572473381.db2.gz	MELBLLPIYGOFGE-ZETCQYMHSA-N	0	0	183.207	0.503	10	30		ACEERN
CCC[C@@](O)(C(N)=O)[C@@H](C)C#N	238258884	572473398	/nfs/dbraw/zinc/47/33/98/572473398.db2.gz	ZEFUXIOJEIQASP-XPUUQOCRSA-N	0	0	170.212	0.163	10	30		ACEERN
C#CCNCc1ncnn1CC(C)C	83977219	572473402	/nfs/dbraw/zinc/47/34/02/572473402.db2.gz	DBFNOSWDULBNDG-UHFFFAOYSA-N	0	0	192.266	0.657	10	30		ACEERN
CCCn1ncnc1C[C@@H](C#N)CO	83996171	572475344	/nfs/dbraw/zinc/47/53/44/572475344.db2.gz	UCWYUGHEGWYOCB-QMMMGPOBSA-N	0	0	194.238	0.363	10	30		ACEERN
CCOC(=O)[C@H](O)[C@H](C=O)C(C)C	238259124	572473430	/nfs/dbraw/zinc/47/34/30/572473430.db2.gz	RZAGYRZIGCAORB-HTQZYQBOSA-N	0	0	188.223	0.382	10	30		ACEERN
C[C@@]12CCCON1O[C@@H](C#N)C2	256000406	572473478	/nfs/dbraw/zinc/47/34/78/572473478.db2.gz	RWKXMCOFPQULDH-SFYZADRCSA-N	0	0	168.196	1.000	10	30		ACEERN
CCOC(=O)[C@H](O)[C@](C)(C=O)CC	238258928	572473559	/nfs/dbraw/zinc/47/35/59/572473559.db2.gz	YOCGMBSWPQGAFP-CBAPKCEASA-N	0	0	188.223	0.526	10	30		ACEERN
CCn1ncnc1CN(C)[C@@H](C)C#N	83978561	572473581	/nfs/dbraw/zinc/47/35/81/572473581.db2.gz	BELMBNCLPKLBJC-QMMMGPOBSA-N	0	0	193.254	0.642	10	30		ACEERN
C[C@@H](C#N)CNNC[C@@H](C)C#N	34196069	572475177	/nfs/dbraw/zinc/47/51/77/572475177.db2.gz	TYDBBBZYFRJLRM-YUMQZZPRSA-N	0	0	166.228	0.400	10	30		ACEERN
CSC[C@@H](C)[C@@H](O)C=O	34276847	572473723	/nfs/dbraw/zinc/47/37/23/572473723.db2.gz	VAPCFBAHWUFYMC-RITPCOANSA-N	0	0	148.227	0.545	10	30		ACEERN
CCC[C@]1(C)O[C@H]1C(=O)[C@@H]1CO1	238261357	572475685	/nfs/dbraw/zinc/47/56/85/572475685.db2.gz	RXHJSIYUFOJDMN-XVYDVKMFSA-N	0	0	170.208	0.912	10	30		ACEERN
CO[C@@H](CCC#N)C(C)=O	34101529	572473783	/nfs/dbraw/zinc/47/37/83/572473783.db2.gz	ALYNHCOFCNKTDT-ZETCQYMHSA-N	0	0	141.170	0.894	10	30		ACEERN
N#Cc1nccn1-c1ccc(N)c(N)c1	236379177	572473794	/nfs/dbraw/zinc/47/37/94/572473794.db2.gz	OBLVLDAVHWDIEN-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
CC1(C)NC(=CN)C(=O)S1	238260479	572473811	/nfs/dbraw/zinc/47/38/11/572473811.db2.gz	HLTYWPWNQXWRRA-ONEGZZNKSA-N	0	0	158.226	0.386	10	30		ACEERN
CC(C)(C#N)NC(=O)N1CCOCC1	62061038	572473846	/nfs/dbraw/zinc/47/38/46/572473846.db2.gz	YCMABTFBNIIQCB-UHFFFAOYSA-N	0	0	197.238	0.330	10	30		ACEERN
N/C(CSC1CCOCC1)=N\O	62054479	572473861	/nfs/dbraw/zinc/47/38/61/572473861.db2.gz	GIAQTBLIWVGEJW-UHFFFAOYSA-N	0	0	190.268	0.645	10	30		ACEERN
C=CC[C@H](CC)C(=O)NC(N)=O	238259584	572475973	/nfs/dbraw/zinc/47/59/73/572475973.db2.gz	SNTUUUJBRIJMKC-LURJTMIESA-N	0	0	170.212	0.784	10	30		ACEERN
C=C[C@@H](C)[C@H](O)C(=O)OCC	238258754	572473989	/nfs/dbraw/zinc/47/39/89/572473989.db2.gz	PVLWZCNPNSVIGR-RQJHMYQMSA-N	0	0	158.197	0.733	10	30		ACEERN
C[C@H](C#N)CNNC[C@H](C)C#N	34196071	572474075	/nfs/dbraw/zinc/47/40/75/572474075.db2.gz	TYDBBBZYFRJLRM-HTQZYQBOSA-N	0	0	166.228	0.400	10	30		ACEERN
C[C@H](C=O)CCc1ncnn1C	83976275	572474137	/nfs/dbraw/zinc/47/41/37/572474137.db2.gz	UQISVELRZOBAFW-ZETCQYMHSA-N	0	0	167.212	0.583	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)C(=O)OCC	238259064	572474223	/nfs/dbraw/zinc/47/42/23/572474223.db2.gz	PVLWZCNPNSVIGR-RNFRBKRXSA-N	0	0	158.197	0.733	10	30		ACEERN
CCn1ncnc1CN(C)[C@H](C)C#N	83978563	572474248	/nfs/dbraw/zinc/47/42/48/572474248.db2.gz	BELMBNCLPKLBJC-MRVPVSSYSA-N	0	0	193.254	0.642	10	30		ACEERN
C#CCCNCc1ncnn1C(C)C	83978250	572474274	/nfs/dbraw/zinc/47/42/74/572474274.db2.gz	SXCKZYKQCMEBMK-UHFFFAOYSA-N	0	0	192.266	0.972	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@](C)(C=O)CC	238258596	572474472	/nfs/dbraw/zinc/47/44/72/572474472.db2.gz	YOCGMBSWPQGAFP-APPZFPTMSA-N	0	0	188.223	0.526	10	30		ACEERN
C=C(C(=O)OCCO)[C@@H](O)CCC	238260205	572474504	/nfs/dbraw/zinc/47/45/04/572474504.db2.gz	FUAPHTJPVJLLMO-QMMMGPOBSA-N	0	0	188.223	0.239	10	30		ACEERN
COC(=O)C#C[C@H]1[C@@H]2COC[C@H]12	307352566	572477922	/nfs/dbraw/zinc/47/79/22/572477922.db2.gz	DOQCOOMKGMBRCL-WHUPJOBBSA-N	0	0	166.176	0.055	10	30		ACEERN
CCCn1ncnc1CCC=O	83996055	572478203	/nfs/dbraw/zinc/47/82/03/572478203.db2.gz	ISRRKXWVUWNGKS-UHFFFAOYSA-N	0	0	167.212	0.820	10	30		ACEERN
CC(C)[C@@](C)(C#N)N1C(=O)C=CC1=O	34135920	572474580	/nfs/dbraw/zinc/47/45/80/572474580.db2.gz	SMYNRYSDMFGLGH-SNVBAGLBSA-N	0	0	192.218	0.850	10	30		ACEERN
C#CC(=O)NCCc1ccco1	307387710	572474641	/nfs/dbraw/zinc/47/46/41/572474641.db2.gz	DVMNSZFIOZPAJK-UHFFFAOYSA-N	0	0	163.176	0.572	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@@H]2COC(=O)N12	307300999	572474744	/nfs/dbraw/zinc/47/47/44/572474744.db2.gz	WURXCIBOKCVESH-CSMHCCOUSA-N	0	0	183.207	0.517	10	30		ACEERN
C#CCONCC1CCC1	307395801	572474811	/nfs/dbraw/zinc/47/48/11/572474811.db2.gz	ACAGGJRTKIXMRO-UHFFFAOYSA-N	0	0	139.198	0.941	10	30		ACEERN
C#CCNCc1ncnn1C(C)C	83977216	572474853	/nfs/dbraw/zinc/47/48/53/572474853.db2.gz	NFHGIMCGSAGRAC-UHFFFAOYSA-N	0	0	178.239	0.582	10	30		ACEERN
CCC[C@@H](O)[C@](O)(C=O)CC	238258753	572474907	/nfs/dbraw/zinc/47/49/07/572474907.db2.gz	HBYPKPGYJSZUPN-HTQZYQBOSA-N	0	0	160.213	0.487	10	30		ACEERN
CSC[C@H](C)[C@@H](O)C=O	34276845	572474912	/nfs/dbraw/zinc/47/49/12/572474912.db2.gz	VAPCFBAHWUFYMC-WDSKDSINSA-N	0	0	148.227	0.545	10	30		ACEERN
C=CCC(=O)N1CC[C@H](C(=O)OC)C1	87416513	572478469	/nfs/dbraw/zinc/47/84/69/572478469.db2.gz	QSJWAPFOUWAXQD-QMMMGPOBSA-N	0	0	197.234	0.584	10	30		ACEERN
C#CCOC[C@H](O)CO[C@H](C)CC	238260027	572474941	/nfs/dbraw/zinc/47/49/41/572474941.db2.gz	KDPBLSYDWRMMCZ-ZJUUUORDSA-N	0	0	186.251	0.812	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cncn1C	235074608	572474970	/nfs/dbraw/zinc/47/49/70/572474970.db2.gz	JMJDEVUNXCBGNQ-QMMMGPOBSA-N	0	0	191.234	0.562	10	30		ACEERN
C=C[C@H]([NH2+][C@@H]1C[C@@H]1C)C(=O)[O-]	300935963	572475015	/nfs/dbraw/zinc/47/50/15/572475015.db2.gz	CPOJYJQGUULTSL-LYFYHCNISA-N	0	0	155.197	0.624	10	30		ACEERN
C=CCNC(=O)c1nc(CCC)n[nH]1	87445816	572478472	/nfs/dbraw/zinc/47/84/72/572478472.db2.gz	XWOGEQAWLDLIIJ-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
CC#C[C@](C)(O)[C@@H]1CCOC1	307373056	572475210	/nfs/dbraw/zinc/47/52/10/572475210.db2.gz	WAGRBRPAVZJGQX-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C(CSCC[NH+](C)C)C(=O)[O-]	87416541	572475267	/nfs/dbraw/zinc/47/52/67/572475267.db2.gz	XDQQOYKZFVYFGR-UHFFFAOYSA-N	0	0	189.280	0.922	10	30		ACEERN
CC(C)[C@](C)(C#N)N1C(=O)C=CC1=O	34135921	572475292	/nfs/dbraw/zinc/47/52/92/572475292.db2.gz	SMYNRYSDMFGLGH-JTQLQIEISA-N	0	0	192.218	0.850	10	30		ACEERN
C=CCC(C(N)=O)(C(N)=O)[C@H](C)CC	238261169	572475340	/nfs/dbraw/zinc/47/53/40/572475340.db2.gz	PWYJFHBZSRYEIR-SSDOTTSWSA-N	0	0	198.266	0.566	10	30		ACEERN
CCO[C@@H](OC)O[C@H](C)CC=O	238261033	572475371	/nfs/dbraw/zinc/47/53/71/572475371.db2.gz	AEGAHONCRQBHQV-HTQZYQBOSA-N	0	0	176.212	0.947	10	30		ACEERN
COCCCC(=O)N1CCC[C@H]1C#N	87421386	572475507	/nfs/dbraw/zinc/47/55/07/572475507.db2.gz	JITBNVWVBPRDCJ-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@@H](O)[C@H](C)CC=O	34266064	572475627	/nfs/dbraw/zinc/47/56/27/572475627.db2.gz	GUXDGBBNSMURMG-PHDIDXHHSA-N	0	0	116.160	0.592	10	30		ACEERN
CC(C)n1ncnc1C[C@@H](C#N)CO	83996177	572475709	/nfs/dbraw/zinc/47/57/09/572475709.db2.gz	IFIVPDWAUJUCDY-QMMMGPOBSA-N	0	0	194.238	0.534	10	30		ACEERN
C#CCNC(=O)c1nc(CCC)n[nH]1	87446682	572475736	/nfs/dbraw/zinc/47/57/36/572475736.db2.gz	FMHFJSRHDBUFBI-UHFFFAOYSA-N	0	0	192.222	0.120	10	30		ACEERN
CCC[C@@H](O)[C@@](O)(C=O)CC	238260886	572475785	/nfs/dbraw/zinc/47/57/85/572475785.db2.gz	HBYPKPGYJSZUPN-SFYZADRCSA-N	0	0	160.213	0.487	10	30		ACEERN
C=CC[C@H](O)[C@@]1(C)OCCC[C@@H]1O	307317990	572475809	/nfs/dbraw/zinc/47/58/09/572475809.db2.gz	LKVZECZNNSQWCB-LPEHRKFASA-N	0	0	186.251	0.853	10	30		ACEERN
CC(C)n1ncnc1C[C@H](C#N)CO	83996175	572475844	/nfs/dbraw/zinc/47/58/44/572475844.db2.gz	IFIVPDWAUJUCDY-MRVPVSSYSA-N	0	0	194.238	0.534	10	30		ACEERN
O=CCN(CC=O)c1ccccc1	34111588	572475881	/nfs/dbraw/zinc/47/58/81/572475881.db2.gz	LUOINPVJJNZYPH-UHFFFAOYSA-N	0	0	177.203	0.891	10	30		ACEERN
C[C@H](O)[C@@H](C)CC=O	34266065	572475913	/nfs/dbraw/zinc/47/59/13/572475913.db2.gz	GUXDGBBNSMURMG-WDSKDSINSA-N	0	0	116.160	0.592	10	30		ACEERN
C#CCO[C@@H](C)Cc1ncc[nH]1	308040317	572475955	/nfs/dbraw/zinc/47/59/55/572475955.db2.gz	NAQHTMUWOYNTTB-QMMMGPOBSA-N	0	0	164.208	0.991	10	30		ACEERN
Cc1cc(CNCC#N)no1	44724896	572476156	/nfs/dbraw/zinc/47/61/56/572476156.db2.gz	XTYFTQRJMGBXKL-UHFFFAOYSA-N	0	0	151.169	0.596	10	30		ACEERN
C#C[C@H](C)OC(=O)c1csnn1	307318656	572476162	/nfs/dbraw/zinc/47/61/62/572476162.db2.gz	MNCGJFNWLSJQDS-YFKPBYRVSA-N	0	0	182.204	0.717	10	30		ACEERN
CC[C@H](C#N)N1CC[C@H](C(=O)OC)C1	87417210	572476285	/nfs/dbraw/zinc/47/62/85/572476285.db2.gz	YLYKDRPSSPMWBV-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CCO[C@@H](OC)O[C@@H](C)CC=O	238261021	572476297	/nfs/dbraw/zinc/47/62/97/572476297.db2.gz	AEGAHONCRQBHQV-JGVFFNPUSA-N	0	0	176.212	0.947	10	30		ACEERN
C#CCC[C@H]1O[C@H]1CO	307327179	572476334	/nfs/dbraw/zinc/47/63/34/572476334.db2.gz	IPVYSMVVCJAEHI-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
CCc1n[nH]c(C(=O)NCCC#N)n1	87446914	572476407	/nfs/dbraw/zinc/47/64/07/572476407.db2.gz	TZDQLLNHGDDNKE-UHFFFAOYSA-N	0	0	193.210	0.011	10	30		ACEERN
C=CCC(=O)N1CC[C@@H](C(=O)OC)C1	87416512	572476427	/nfs/dbraw/zinc/47/64/27/572476427.db2.gz	QSJWAPFOUWAXQD-MRVPVSSYSA-N	0	0	197.234	0.584	10	30		ACEERN
C#C[C@@H](OCC)O[C@H](C=C)CO	238261236	572476477	/nfs/dbraw/zinc/47/64/77/572476477.db2.gz	GSGYNNRSYVEZKQ-BDAKNGLRSA-N	0	0	170.208	0.546	10	30		ACEERN
Cc1cc(CN[C@H](C)C#N)no1	44724453	572476482	/nfs/dbraw/zinc/47/64/82/572476482.db2.gz	UGMKYMNPZKOKMP-ZCFIWIBFSA-N	0	0	165.196	0.985	10	30		ACEERN
C=C(COC)[C@@H](CC)NN	307370561	572476489	/nfs/dbraw/zinc/47/64/89/572476489.db2.gz	SEDNCNVCZWBHIQ-SSDOTTSWSA-N	0	0	144.218	0.431	10	30		ACEERN
C[C@H](C#N)CNNC[C@@H](C)C#N	34196067	572476612	/nfs/dbraw/zinc/47/66/12/572476612.db2.gz	TYDBBBZYFRJLRM-OCAPTIKFSA-N	0	0	166.228	0.400	10	30		ACEERN
CCn1ncnc1CCCC=O	83996808	572476626	/nfs/dbraw/zinc/47/66/26/572476626.db2.gz	QZQJDMGUTNOLMJ-UHFFFAOYSA-N	0	0	167.212	0.820	10	30		ACEERN
C#C[C@@]1(C)CCOCO1	307337031	572476665	/nfs/dbraw/zinc/47/66/65/572476665.db2.gz	OLAXDDNVAKADEZ-ZETCQYMHSA-N	0	0	126.155	0.773	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@@H](C)O1	307352708	572476677	/nfs/dbraw/zinc/47/66/77/572476677.db2.gz	RCOSJPYJGXJBRJ-HTQZYQBOSA-N	0	0	168.192	0.730	10	30		ACEERN
C#CCO[C@H](C)Cc1ncc[nH]1	308040316	572476684	/nfs/dbraw/zinc/47/66/84/572476684.db2.gz	NAQHTMUWOYNTTB-MRVPVSSYSA-N	0	0	164.208	0.991	10	30		ACEERN
CC(C)n1ncnc1CCC=O	83996061	572476816	/nfs/dbraw/zinc/47/68/16/572476816.db2.gz	WAHIWECOKPHQBF-UHFFFAOYSA-N	0	0	167.212	0.991	10	30		ACEERN
CSC[C@@H](C)[C@H](O)C=O	34276846	572476874	/nfs/dbraw/zinc/47/68/74/572476874.db2.gz	VAPCFBAHWUFYMC-PHDIDXHHSA-N	0	0	148.227	0.545	10	30		ACEERN
CCC[C@]1(C)O[C@@H]1C(=O)[C@@H]1CO1	238261276	572476910	/nfs/dbraw/zinc/47/69/10/572476910.db2.gz	RXHJSIYUFOJDMN-ZQARSLAVSA-N	0	0	170.208	0.912	10	30		ACEERN
Cc1cc(CN[C@@H](C)C#N)no1	44724451	572477086	/nfs/dbraw/zinc/47/70/86/572477086.db2.gz	UGMKYMNPZKOKMP-LURJTMIESA-N	0	0	165.196	0.985	10	30		ACEERN
C=CCNC(=O)c1ccc(C)nc1N	76904648	572477165	/nfs/dbraw/zinc/47/71/65/572477165.db2.gz	KSROZQYAKWFGRK-UHFFFAOYSA-N	0	0	191.234	0.888	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](O)[C@H]1C	307357125	572477221	/nfs/dbraw/zinc/47/72/21/572477221.db2.gz	WBDBWAFZQNFPAZ-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C=C[C@H](C)NC(=O)c1nccn1C	307318451	572477335	/nfs/dbraw/zinc/47/73/35/572477335.db2.gz	MBZHXGFKETZQQN-ZETCQYMHSA-N	0	0	179.223	0.724	10	30		ACEERN
CCCn1ncnc1C[C@H](C#N)CO	83996168	572477372	/nfs/dbraw/zinc/47/73/72/572477372.db2.gz	UCWYUGHEGWYOCB-MRVPVSSYSA-N	0	0	194.238	0.363	10	30		ACEERN
C=CCNC(=O)c1nc(C(C)C)n[nH]1	87445810	572477443	/nfs/dbraw/zinc/47/74/43/572477443.db2.gz	UPMQLNFHCHWNEP-UHFFFAOYSA-N	0	0	194.238	0.844	10	30		ACEERN
C[C@@H](CC=O)[C@@H](C)O	34266063	572477454	/nfs/dbraw/zinc/47/74/54/572477454.db2.gz	GUXDGBBNSMURMG-NTSWFWBYSA-N	0	0	116.160	0.592	10	30		ACEERN
CCOCCC(=O)C=C(C)N	238263042	572477635	/nfs/dbraw/zinc/47/76/35/572477635.db2.gz	QRRLUQZAZOWPNV-SREVYHEPSA-N	0	0	157.213	0.845	10	30		ACEERN
CCCc1n[nH]c(C(=O)NCC#N)n1	87448489	572477682	/nfs/dbraw/zinc/47/76/82/572477682.db2.gz	UMKZQSSLRRRGIB-UHFFFAOYSA-N	0	0	193.210	0.011	10	30		ACEERN
CCOC[C@@H](C)NCC#N	44724213	572477744	/nfs/dbraw/zinc/47/77/44/572477744.db2.gz	PHKUCEXUEZCDFI-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CC[C@@H](C#N)N1CC[C@H](C(=O)OC)C1	87417209	572477784	/nfs/dbraw/zinc/47/77/84/572477784.db2.gz	YLYKDRPSSPMWBV-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCCn1ncc([N+](=O)[O-])c1N	307338473	572477902	/nfs/dbraw/zinc/47/79/02/572477902.db2.gz	UPHIYJNXRHYDFA-UHFFFAOYSA-N	0	0	180.167	0.397	10	30		ACEERN
SC[C@@H]1COCO1	34303300	572478141	/nfs/dbraw/zinc/47/81/41/572478141.db2.gz	PCNVOYIXJYUOIU-BYPYZUCNSA-N	0	0	120.173	0.289	10	30		ACEERN
C#CCN(CC#C)C(=O)C#CC	307317882	572478170	/nfs/dbraw/zinc/47/81/70/572478170.db2.gz	PLJHZJGMRLXPTK-UHFFFAOYSA-N	0	0	159.188	0.105	10	30		ACEERN
C=COC(=O)CC#N	34253133	572478177	/nfs/dbraw/zinc/47/81/77/572478177.db2.gz	ANTNQGGUTAZUIC-UHFFFAOYSA-N	0	0	111.100	0.587	10	30		ACEERN
CC(C)Cn1ncnc1CC=O	83992873	572478216	/nfs/dbraw/zinc/47/82/16/572478216.db2.gz	JLSOOPLOYUTLNT-UHFFFAOYSA-N	0	0	167.212	0.676	10	30		ACEERN
O=CC1=C(O)CCC2(C1)OCCO2	34234717	572478267	/nfs/dbraw/zinc/47/82/67/572478267.db2.gz	DYYGYIBUHAQSLY-ZETCQYMHSA-N	0	0	184.191	0.298	10	30		ACEERN
Cc1nc(C(=O)N(C)CCC#N)n[nH]1	87446568	572478303	/nfs/dbraw/zinc/47/83/03/572478303.db2.gz	IICIFZXAKXMEHC-UHFFFAOYSA-N	0	0	193.210	0.099	10	30		ACEERN
COC(=O)[C@H]1CCN(C[C@H](C)C#N)C1	87417199	572478316	/nfs/dbraw/zinc/47/83/16/572478316.db2.gz	UJRFHUYVVHLBBD-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
COC(=O)[C@H]1CCN(C[C@@H](C)C#N)C1	87417200	572478402	/nfs/dbraw/zinc/47/84/02/572478402.db2.gz	UJRFHUYVVHLBBD-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
OCC#CC[C@@H]1CCCCO1	141402969	572478445	/nfs/dbraw/zinc/47/84/45/572478445.db2.gz	XRNVHDSIZVPWLG-SECBINFHSA-N	0	0	154.209	0.941	10	30		ACEERN
CC#CC[C@H]1CC[C@@H](CO)O1	307305956	572478625	/nfs/dbraw/zinc/47/86/25/572478625.db2.gz	XSQKDUIJFMISNT-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
CCC[C@H](C=O)[C@H](O)C(C)=O	238262872	572478686	/nfs/dbraw/zinc/47/86/86/572478686.db2.gz	VLNMHKZCYMGDLI-HTQZYQBOSA-N	0	0	158.197	0.552	10	30		ACEERN
C=CCNC(=O)c1nc(CC)n[nH]1	87445817	572478817	/nfs/dbraw/zinc/47/88/17/572478817.db2.gz	LEPBFLISIMOVKB-UHFFFAOYSA-N	0	0	180.211	0.283	10	30		ACEERN
C=CCNC(=O)c1nc(C2CC2)n[nH]1	87445818	572478882	/nfs/dbraw/zinc/47/88/82/572478882.db2.gz	VLJWQBKXKFABAM-UHFFFAOYSA-N	0	0	192.222	0.598	10	30		ACEERN
N#CNC(=N)Nc1ccc(F)cc1F	141412030	572478903	/nfs/dbraw/zinc/47/89/03/572478903.db2.gz	BOVJSVVSPVUOEW-UHFFFAOYSA-N	0	0	196.160	0.982	10	30		ACEERN
COCCCC(=O)N1CCC[C@@H]1C#N	87421383	572478969	/nfs/dbraw/zinc/47/89/69/572478969.db2.gz	JITBNVWVBPRDCJ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
Cc1n[nH]c(C(=O)NCCCC#N)n1	87448917	572479190	/nfs/dbraw/zinc/47/91/90/572479190.db2.gz	UUHOWMFVVJCNLM-UHFFFAOYSA-N	0	0	193.210	0.147	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnccn1	307300660	572479257	/nfs/dbraw/zinc/47/92/57/572479257.db2.gz	SNSMPQQYKMBXRE-ZETCQYMHSA-N	0	0	176.175	0.655	10	30		ACEERN
COc1ncc(C#CCO)s1	307344035	572479390	/nfs/dbraw/zinc/47/93/90/572479390.db2.gz	MIWDRZTZKSISLR-UHFFFAOYSA-N	0	0	169.205	0.496	10	30		ACEERN
C[C@@H](C=O)N(C)Cc1ncc[nH]1	714456149	572479417	/nfs/dbraw/zinc/47/94/17/572479417.db2.gz	DRYYGTIAGAHGLK-ZETCQYMHSA-N	0	0	167.212	0.429	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(C)C	44808835	572479653	/nfs/dbraw/zinc/47/96/53/572479653.db2.gz	IJTPUDJXOANEBO-LURJTMIESA-N	0	0	140.186	0.528	10	30		ACEERN
N#CNC(=N)Nc1cccc(F)c1F	141412439	572479798	/nfs/dbraw/zinc/47/97/98/572479798.db2.gz	UKBDFWQBIIPDPN-UHFFFAOYSA-N	0	0	196.160	0.982	10	30		ACEERN
COCc1noc([C@H]2C[C@H]2C#N)n1	234750392	572480010	/nfs/dbraw/zinc/48/00/10/572480010.db2.gz	UOJBVLCTEUTXQC-WDSKDSINSA-N	0	0	179.179	0.843	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]1C[C@@H](C)CC[NH2+]1	307393884	572482359	/nfs/dbraw/zinc/48/23/59/572482359.db2.gz	MNEMVCXVFMXXGT-IUCAKERBSA-N	0	0	196.250	0.056	10	30		ACEERN
CSC[C@@H](C)COC[C@H](N)C#N	402451492	572480280	/nfs/dbraw/zinc/48/02/80/572480280.db2.gz	SQOMXWLFEFIWQN-JGVFFNPUSA-N	0	0	188.296	0.853	10	30		ACEERN
CNC(=O)[C@H](C#N)C(C)C	44808834	572480293	/nfs/dbraw/zinc/48/02/93/572480293.db2.gz	IJTPUDJXOANEBO-ZCFIWIBFSA-N	0	0	140.186	0.528	10	30		ACEERN
CCO[C@@H]1CCC(=O)N1CCC=O	238263034	572480302	/nfs/dbraw/zinc/48/03/02/572480302.db2.gz	YADUSUNAASYOAB-SECBINFHSA-N	0	0	185.223	0.560	10	30		ACEERN
CCC[C@H](C=O)[C@@H](O)C(C)=O	238262802	572480392	/nfs/dbraw/zinc/48/03/92/572480392.db2.gz	VLNMHKZCYMGDLI-SFYZADRCSA-N	0	0	158.197	0.552	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1csnn1	307318655	572480486	/nfs/dbraw/zinc/48/04/86/572480486.db2.gz	MNCGJFNWLSJQDS-RXMQYKEDSA-N	0	0	182.204	0.717	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N1CCOCC1	44808675	572480503	/nfs/dbraw/zinc/48/05/03/572480503.db2.gz	QTHPRQSPHICKQV-VIFPVBQESA-N	0	0	196.250	0.641	10	30		ACEERN
C#CCONC(=S)NC1CCC1	307304764	572480525	/nfs/dbraw/zinc/48/05/25/572480525.db2.gz	GXHVQYFEOVFFSY-UHFFFAOYSA-N	0	0	184.264	0.568	10	30		ACEERN
C=C[C@H](C)Sc1nncn1N	307439977	572489027	/nfs/dbraw/zinc/48/90/27/572489027.db2.gz	XNDZEAGXCPBXBM-YFKPBYRVSA-N	0	0	170.241	0.659	10	30		ACEERN
CCC[C@H](O)N=C(OC)OC	238262966	572480572	/nfs/dbraw/zinc/48/05/72/572480572.db2.gz	ZOIIDUBFSUROQJ-LURJTMIESA-N	0	0	161.201	0.754	10	30		ACEERN
C[C@@H]1CCc2[nH]c(=O)n(CC=O)c2C1	74246759	572480610	/nfs/dbraw/zinc/48/06/10/572480610.db2.gz	PJVDDMWAJJTHHR-SSDOTTSWSA-N	0	0	194.234	0.500	10	30		ACEERN
CNC(=O)C1(/C(N)=N/O)CCCCC1	44783440	572480688	/nfs/dbraw/zinc/48/06/88/572480688.db2.gz	NGAUODQGFSLBCK-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
CCC[C@H](C=O)OCOCCOC	238263245	572480734	/nfs/dbraw/zinc/48/07/34/572480734.db2.gz	MADFYDSQTYICNN-SECBINFHSA-N	0	0	190.239	0.991	10	30		ACEERN
CCC[C@H](C=O)[C@H](O)C(=O)OCC	238262865	572480808	/nfs/dbraw/zinc/48/08/08/572480808.db2.gz	VWIRGZJOPIGPMG-SFYZADRCSA-N	0	0	188.223	0.526	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CCSC1	307360104	572480834	/nfs/dbraw/zinc/48/08/34/572480834.db2.gz	FLUSXWJELLLYPO-ZETCQYMHSA-N	0	0	169.249	0.584	10	30		ACEERN
CCC[C@H](C=O)[C@@H](O)C(=O)OCC	238262789	572480845	/nfs/dbraw/zinc/48/08/45/572480845.db2.gz	VWIRGZJOPIGPMG-HTQZYQBOSA-N	0	0	188.223	0.526	10	30		ACEERN
C=CCC(=O)N1CCC[C@@H](O)[C@@H]1C	307377836	572480850	/nfs/dbraw/zinc/48/08/50/572480850.db2.gz	CKOCTTUKOLCLGB-DTWKUNHWSA-N	0	0	183.251	0.934	10	30		ACEERN
OCC#C[C@@H]1CCCC[C@H]1O	307330803	572480920	/nfs/dbraw/zinc/48/09/20/572480920.db2.gz	YMJOVCMFRMMHAB-DTWKUNHWSA-N	0	0	154.209	0.533	10	30		ACEERN
CC#C[C@H](O)c1nccn1CC	307326225	572481048	/nfs/dbraw/zinc/48/10/48/572481048.db2.gz	UASWXZYUVWPLOL-QMMMGPOBSA-N	0	0	164.208	0.960	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1cnccn1	44823519	572481062	/nfs/dbraw/zinc/48/10/62/572481062.db2.gz	IDEVWHZPZAZBJH-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
C=CCOc1ccc(=O)[nH]n1	307394371	572481119	/nfs/dbraw/zinc/48/11/19/572481119.db2.gz	MGFMPTLVMOSCSE-UHFFFAOYSA-N	0	0	152.153	0.335	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)C1CCOCC1	44823473	572481136	/nfs/dbraw/zinc/48/11/36/572481136.db2.gz	HKJPEHBIXBWCMW-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1ncccn1	44812518	572481204	/nfs/dbraw/zinc/48/12/04/572481204.db2.gz	SSQLERYCOBVXCT-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
CNC(=O)C1(/C(N)=N/O)CCCC1	44783436	572481286	/nfs/dbraw/zinc/48/12/86/572481286.db2.gz	HQXHBXGSGQNUKH-UHFFFAOYSA-N	0	0	185.227	0.039	10	30		ACEERN
CC(C)N[C@](C)(C#N)COC1COC1	402476737	572481617	/nfs/dbraw/zinc/48/16/17/572481617.db2.gz	MKBDAPRDPVGVBM-SNVBAGLBSA-N	0	0	198.266	0.682	10	30		ACEERN
CSC[C@H](C)COC[C@H](N)C#N	402451491	572481639	/nfs/dbraw/zinc/48/16/39/572481639.db2.gz	SQOMXWLFEFIWQN-HTQZYQBOSA-N	0	0	188.296	0.853	10	30		ACEERN
CNC1=C(C(C)=O)C(=O)CC1	141311081	572481695	/nfs/dbraw/zinc/48/16/95/572481695.db2.gz	CBLHXPIYFSNJGU-UHFFFAOYSA-N	0	0	153.181	0.412	10	30		ACEERN
C[C@H](C=O)N(C)Cc1ncc[nH]1	714456148	572481762	/nfs/dbraw/zinc/48/17/62/572481762.db2.gz	DRYYGTIAGAHGLK-SSDOTTSWSA-N	0	0	167.212	0.429	10	30		ACEERN
COCc1noc([C@@H]2C[C@@H]2C#N)n1	234749475	572481956	/nfs/dbraw/zinc/48/19/56/572481956.db2.gz	UOJBVLCTEUTXQC-PHDIDXHHSA-N	0	0	179.179	0.843	10	30		ACEERN
CC[C@@H](C)[C@H](C=O)[NH2+]C	141324230	572482114	/nfs/dbraw/zinc/48/21/14/572482114.db2.gz	OPHHSBWXYILWJV-RQJHMYQMSA-N	0	0	129.203	0.819	10	30		ACEERN
C#CCCC[C@H](O)C#C	141475909	572482129	/nfs/dbraw/zinc/48/21/29/572482129.db2.gz	PRNKPBQGXZOSID-MRVPVSSYSA-N	0	0	122.167	0.784	10	30		ACEERN
CC(C)N[C@@](C)(C#N)COC1COC1	402476736	572482151	/nfs/dbraw/zinc/48/21/51/572482151.db2.gz	MKBDAPRDPVGVBM-JTQLQIEISA-N	0	0	198.266	0.682	10	30		ACEERN
CCOC(=O)C=CC(O)=C(C)C=O	308041210	572482225	/nfs/dbraw/zinc/48/22/25/572482225.db2.gz	AHZHCIQBEDKOSV-KPJROHGDSA-N	0	0	184.191	0.510	10	30		ACEERN
C=CCS(=O)(=O)N1CCCCN1	307383513	572482251	/nfs/dbraw/zinc/48/22/51/572482251.db2.gz	DOWHRHZVPJJRAO-UHFFFAOYSA-N	0	0	190.268	0.103	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1cnccn1	44823520	572482269	/nfs/dbraw/zinc/48/22/69/572482269.db2.gz	IDEVWHZPZAZBJH-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](O)[C@H](C)C1	307396852	572482278	/nfs/dbraw/zinc/48/22/78/572482278.db2.gz	SXNPQMHTEQNOBS-BDAKNGLRSA-N	0	0	198.266	0.585	10	30		ACEERN
CCC[C@H](O)[C@@H](O)/C=C/C(C)=O	238263819	572482366	/nfs/dbraw/zinc/48/23/66/572482366.db2.gz	RIOXSEHUPMNVTL-MUNZNRDXSA-N	0	0	172.224	0.654	10	30		ACEERN
COC1=C(C)C(=O)[C@@H](C)O1	141315254	572482451	/nfs/dbraw/zinc/48/24/51/572482451.db2.gz	BKCLZBQGPYWDHP-RXMQYKEDSA-N	0	0	142.154	0.852	10	30		ACEERN
C#CCNC(=O)[C@H](C#N)C(C)C	44812621	572482508	/nfs/dbraw/zinc/48/25/08/572482508.db2.gz	PYLDJFRHZRPBLB-MRVPVSSYSA-N	0	0	164.208	0.532	10	30		ACEERN
O=CC[C@@H]1CC=CC1=O	141304893	572482542	/nfs/dbraw/zinc/48/25/42/572482542.db2.gz	ZCXCAWAOBIICEQ-LURJTMIESA-N	0	0	124.139	0.721	10	30		ACEERN
C#CCCNC(=O)c1nc(CC)n[nH]1	87449279	572482560	/nfs/dbraw/zinc/48/25/60/572482560.db2.gz	MHCNQPJWZXBKIO-UHFFFAOYSA-N	0	0	192.222	0.120	10	30		ACEERN
COCc1noc([C@H]2C[C@@H]2C#N)n1	234750346	572483230	/nfs/dbraw/zinc/48/32/30/572483230.db2.gz	UOJBVLCTEUTXQC-RITPCOANSA-N	0	0	179.179	0.843	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cnn(C)c1	307350508	572482731	/nfs/dbraw/zinc/48/27/31/572482731.db2.gz	PRNIUBKMWXTDSX-SNVBAGLBSA-N	0	0	178.235	0.933	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1CCOC[C@H]1C	300969489	572482850	/nfs/dbraw/zinc/48/28/50/572482850.db2.gz	GZRBWZBNIOIJIJ-VWYCJHECSA-N	0	0	196.294	0.904	10	30		ACEERN
C#C[C@H](NC)c1cc(OC)n(C)n1	300973321	572482924	/nfs/dbraw/zinc/48/29/24/572482924.db2.gz	QBNRFSLWDVCLCN-ZETCQYMHSA-N	0	0	179.223	0.322	10	30		ACEERN
C[C@H]1CCc2[nH]c(=O)n(CC=O)c2C1	74246760	572483166	/nfs/dbraw/zinc/48/31/66/572483166.db2.gz	PJVDDMWAJJTHHR-ZETCQYMHSA-N	0	0	194.234	0.500	10	30		ACEERN
CC1=CC(=O)c2nccnc2C1=O	141326888	572483177	/nfs/dbraw/zinc/48/31/77/572483177.db2.gz	OWIDKALPEWTBNC-UHFFFAOYSA-N	0	0	174.159	0.802	10	30		ACEERN
C#CC[C@H](O)c1cncnc1C	307366864	572483453	/nfs/dbraw/zinc/48/34/53/572483453.db2.gz	MMSAJATVMGTMPD-VIFPVBQESA-N	0	0	162.192	0.842	10	30		ACEERN
CC#C[C@@](C)(O)[C@@H]1CCOC1	307373059	572483518	/nfs/dbraw/zinc/48/35/18/572483518.db2.gz	WAGRBRPAVZJGQX-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
CC(=O)O[C@@H]1CC[C@@H](C=O)C1	141480847	572483807	/nfs/dbraw/zinc/48/38/07/572483807.db2.gz	FSKYVBWMEZORGX-HTQZYQBOSA-N	0	0	156.181	0.917	10	30		ACEERN
C[C@H](C#N)C(=O)NC1CCC(O)CC1	44809009	572483854	/nfs/dbraw/zinc/48/38/54/572483854.db2.gz	VOKQXJVZEXQXEL-AFPNSQJFSA-N	0	0	196.250	0.566	10	30		ACEERN
C=C=CC(=O)c1cc(OC)n(C)n1	300923899	572483884	/nfs/dbraw/zinc/48/38/84/572483884.db2.gz	HILDLHJLMZXPJP-UHFFFAOYSA-N	0	0	178.191	0.635	10	30		ACEERN
C#CCCC[C@@H](O)C#C	141476088	572483995	/nfs/dbraw/zinc/48/39/95/572483995.db2.gz	PRNKPBQGXZOSID-QMMMGPOBSA-N	0	0	122.167	0.784	10	30		ACEERN
CC(=O)O[C@H]1CC[C@H](C=O)C1	141480657	572484130	/nfs/dbraw/zinc/48/41/30/572484130.db2.gz	FSKYVBWMEZORGX-YUMQZZPRSA-N	0	0	156.181	0.917	10	30		ACEERN
CC(=O)O[C@H]1CC[C@@H](C=O)C1	141481037	572484317	/nfs/dbraw/zinc/48/43/17/572484317.db2.gz	FSKYVBWMEZORGX-SFYZADRCSA-N	0	0	156.181	0.917	10	30		ACEERN
C#CCN(C)[C@H](C)C=O	714457839	572484340	/nfs/dbraw/zinc/48/43/40/572484340.db2.gz	KJFXIRFQLYRLOF-SSDOTTSWSA-N	0	0	125.171	0.139	10	30		ACEERN
C#CCCNc1cncc(N(C)C)n1	307402774	572484636	/nfs/dbraw/zinc/48/46/36/572484636.db2.gz	ILTOMEKASOANRT-UHFFFAOYSA-N	0	0	190.250	0.978	10	30		ACEERN
CN1CC[C@@H](C#N)[C@@H](C#N)C1	250588418	572484691	/nfs/dbraw/zinc/48/46/91/572484691.db2.gz	GZUUAEKVVJDRHE-YUMQZZPRSA-N	0	0	149.197	0.601	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@H](C)/C(N)=N/O)C1	44871571	572484718	/nfs/dbraw/zinc/48/47/18/572484718.db2.gz	CWYOIRCQVBLEGQ-NKWVEPMBSA-N	0	0	199.254	0.237	10	30		ACEERN
C=CCC(=O)[C@@H]1NCCO[C@@H]1C	307431934	572484750	/nfs/dbraw/zinc/48/47/50/572484750.db2.gz	LZEWUUSCSGUTQR-VXNVDRBHSA-N	0	0	169.224	0.509	10	30		ACEERN
CC(C)OC[C@H](O)CS	141337899	572484754	/nfs/dbraw/zinc/48/47/54/572484754.db2.gz	HYUCBECUJARJLP-LURJTMIESA-N	0	0	150.243	0.702	10	30		ACEERN
C=CC[C@H](O)c1nncn1C	307405963	572484925	/nfs/dbraw/zinc/48/49/25/572484925.db2.gz	FIDLLSRJJMUXLC-LURJTMIESA-N	0	0	153.185	0.425	10	30		ACEERN
C#CCC(=O)CC#C	141319343	572485033	/nfs/dbraw/zinc/48/50/33/572485033.db2.gz	UONLQSKINPCMDF-UHFFFAOYSA-N	0	0	106.124	0.602	10	30		ACEERN
C[C@H]1CCCN1C(=O)[C@H](C)/C(N)=N/O	44871001	572485176	/nfs/dbraw/zinc/48/51/76/572485176.db2.gz	RFBCOTXNADDGSN-NKWVEPMBSA-N	0	0	199.254	0.380	10	30		ACEERN
C#CCN1CC[S@@](=O)C[C@@H]1C	307321632	572485547	/nfs/dbraw/zinc/48/55/47/572485547.db2.gz	XDLRUJSNPFOWQA-GZMMTYOYSA-N	0	0	171.265	0.072	10	30		ACEERN
C#C[C@@](C)(O)CCCOC	307355708	572485593	/nfs/dbraw/zinc/48/55/93/572485593.db2.gz	YOWMKLBRIOTBAR-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
C#CCCNC(=O)[C@@]1(C)C[C@@H]1F	307350143	572485679	/nfs/dbraw/zinc/48/56/79/572485679.db2.gz	SUYHOVGUWCKLJE-CBAPKCEASA-N	0	0	169.199	0.874	10	30		ACEERN
C=CC[C@@H]1C[C@@H](CO)N(C)O1	307426371	572485705	/nfs/dbraw/zinc/48/57/05/572485705.db2.gz	PMNSNPNWXHLNRM-JGVFFNPUSA-N	0	0	157.213	0.559	10	30		ACEERN
C[C@H](C(=O)N1CCC[C@H]1C)/C(N)=N/O	44870989	572485754	/nfs/dbraw/zinc/48/57/54/572485754.db2.gz	RFBCOTXNADDGSN-RQJHMYQMSA-N	0	0	199.254	0.380	10	30		ACEERN
C[C@H]1CC/C(=N\O)C1=O	141482184	572485838	/nfs/dbraw/zinc/48/58/38/572485838.db2.gz	QNIZYLFMIUNPBB-LXZBKHJPSA-N	0	0	127.143	0.816	10	30		ACEERN
C[C@H](C(=O)NC(C)(C)C)/C(N)=N/O	44861627	572485924	/nfs/dbraw/zinc/48/59/24/572485924.db2.gz	UQMWCNSHWZTRTF-YFKPBYRVSA-N	0	0	187.243	0.284	10	30		ACEERN
C#CCCN1C[C@@H](C)S(=O)[C@H](C)C1	307457935	572485970	/nfs/dbraw/zinc/48/59/70/572485970.db2.gz	GOLWRSCYCKWWSD-NXEZZACHSA-N	0	0	199.319	0.851	10	30		ACEERN
C=C[C@@H]1O[C@H](C=C)[C@@H](O)CC[C@H]1O	307442829	572486100	/nfs/dbraw/zinc/48/61/00/572486100.db2.gz	NYKWEOHMZJPGFI-FIRGSJFUSA-N	0	0	184.235	0.628	10	30		ACEERN
C[C@H](C(=O)N1CCCCC1)/C(N)=N/O	44864754	572486133	/nfs/dbraw/zinc/48/61/33/572486133.db2.gz	GQAHZXFIHAUZHC-ZETCQYMHSA-N	0	0	199.254	0.381	10	30		ACEERN
Cc1cnccc1C=NN	319149459	572486230	/nfs/dbraw/zinc/48/62/30/572486230.db2.gz	WABOSHDVXFMBSI-UHFFFAOYSA-N	0	0	135.170	0.683	10	30		ACEERN
C[N@@H+]1CC[C@H](C#N)[C@@H](C(=O)[O-])CC1	250587592	572486487	/nfs/dbraw/zinc/48/64/87/572486487.db2.gz	GWZQHCYBGOULKE-SFYZADRCSA-N	0	0	182.223	0.553	10	30		ACEERN
COC[C@@H](C)C=NN	307771267	572486685	/nfs/dbraw/zinc/48/66/85/572486685.db2.gz	CSEVMYQAOMUXEZ-YFKPBYRVSA-N	0	0	116.164	0.213	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@@H](C)/C(N)=N/O)C1	44871561	572486793	/nfs/dbraw/zinc/48/67/93/572486793.db2.gz	CWYOIRCQVBLEGQ-BQBZGAKWSA-N	0	0	199.254	0.237	10	30		ACEERN
CON=C(SC)C(=O)OC	256271530	572486870	/nfs/dbraw/zinc/48/68/70/572486870.db2.gz	KCWXEAQKNKHWIT-UHFFFAOYSA-N	0	0	163.198	0.482	10	30		ACEERN
C=C(C)C(=O)N/C=C\C(=O)OCC	308041561	572486893	/nfs/dbraw/zinc/48/68/93/572486893.db2.gz	BKBHLKSDGXYWGE-WAYWQWQTSA-N	0	0	183.207	0.756	10	30		ACEERN
Cc1cnn(C)c1C#CCCO	307486452	572486901	/nfs/dbraw/zinc/48/69/01/572486901.db2.gz	BAEBCAYCFHATFY-UHFFFAOYSA-N	0	0	164.208	0.462	10	30		ACEERN
CO[C@H](C)C[C@H](O)C[C@H]1O[C@@H]1C=O	308041571	572487047	/nfs/dbraw/zinc/48/70/47/572487047.db2.gz	BLABGTOZMZILJP-BZNPZCIMSA-N	0	0	188.223	0.129	10	30		ACEERN
CO[C@H](C)C[C@H](O)C[C@@H]1O[C@H]1C=O	308041573	572487060	/nfs/dbraw/zinc/48/70/60/572487060.db2.gz	BLABGTOZMZILJP-XGEHTFHBSA-N	0	0	188.223	0.129	10	30		ACEERN
C=C[C@H](O)c1cc(OC)n(C)n1	300900678	572487065	/nfs/dbraw/zinc/48/70/65/572487065.db2.gz	CWCMSUFRTDJLRY-ZETCQYMHSA-N	0	0	168.196	0.648	10	30		ACEERN
C#CCC[C@@H]1O[C@H]1CO	307478141	572489231	/nfs/dbraw/zinc/48/92/31/572489231.db2.gz	IPVYSMVVCJAEHI-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
CCN1CCN(C)C[C@H]1CC#N	250356020	572487104	/nfs/dbraw/zinc/48/71/04/572487104.db2.gz	SEOLHWQITYKRIE-SECBINFHSA-N	0	0	167.256	0.536	10	30		ACEERN
C=CCON[C@@H]1CCOC1	307412183	572487128	/nfs/dbraw/zinc/48/71/28/572487128.db2.gz	ICRDPTJISDDMFN-SSDOTTSWSA-N	0	0	143.186	0.483	10	30		ACEERN
C[C@@H](C(=O)N1CCC[C@H]1C)/C(N)=N/O	44870997	572487209	/nfs/dbraw/zinc/48/72/09/572487209.db2.gz	RFBCOTXNADDGSN-RNFRBKRXSA-N	0	0	199.254	0.380	10	30		ACEERN
C[N@H+]1CC[C@H](C(=O)[O-])[C@H](C#N)CC1	250587595	572487263	/nfs/dbraw/zinc/48/72/63/572487263.db2.gz	GWZQHCYBGOULKE-YUMQZZPRSA-N	0	0	182.223	0.553	10	30		ACEERN
CCOC(=O)[C@H]1CC[C@H](CC#N)CN1	238264950	572487338	/nfs/dbraw/zinc/48/73/38/572487338.db2.gz	XWICTGMJPGJPMU-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCC[C@@]1(CCC)NC(=O)NC1=O	238261901	572487465	/nfs/dbraw/zinc/48/74/65/572487465.db2.gz	NUGFTRCUDNXFAX-SNVBAGLBSA-N	0	0	194.234	0.778	10	30		ACEERN
C[C@H](C(=O)NC1CCCC1)/C(N)=N/O	44861872	572487585	/nfs/dbraw/zinc/48/75/85/572487585.db2.gz	UPEMTECVERLDLA-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
C#CCN(C)[C@@H](C)C=O	714457840	572487753	/nfs/dbraw/zinc/48/77/53/572487753.db2.gz	KJFXIRFQLYRLOF-ZETCQYMHSA-N	0	0	125.171	0.139	10	30		ACEERN
C#C[C@H](NC(=O)CC(C)=O)C(C)C	300928675	572487891	/nfs/dbraw/zinc/48/78/91/572487891.db2.gz	NOEPDNNFWIOURS-VIFPVBQESA-N	0	0	181.235	0.740	10	30		ACEERN
C[C@@H](Cc1ccccc1)N/C(N)=[NH+]/O	62192209	572487971	/nfs/dbraw/zinc/48/79/71/572487971.db2.gz	DQFXXTVGWJBEDO-QMMMGPOBSA-N	0	0	193.250	0.911	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)C=CC1=O	300988899	572487973	/nfs/dbraw/zinc/48/79/73/572487973.db2.gz	VGPUGFXDTBRTAN-QMMMGPOBSA-N	0	0	177.203	0.569	10	30		ACEERN
C[C@H](Cc1ccccc1)N/C(N)=[NH+]/O	62192211	572488047	/nfs/dbraw/zinc/48/80/47/572488047.db2.gz	DQFXXTVGWJBEDO-MRVPVSSYSA-N	0	0	193.250	0.911	10	30		ACEERN
CC#CC[C@@H](NN)c1cncnc1C	307396266	572488079	/nfs/dbraw/zinc/48/80/79/572488079.db2.gz	QOXOOUCCDMBEQV-SNVBAGLBSA-N	0	0	190.250	0.703	10	30		ACEERN
CCOC(=O)[C@H]1CCC(=CC(C)=O)N1	238265160	572488127	/nfs/dbraw/zinc/48/81/27/572488127.db2.gz	XFDRFTZEYGSBKG-BNICOGTQSA-N	0	0	197.234	0.774	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NCC#CC	307332529	572488135	/nfs/dbraw/zinc/48/81/35/572488135.db2.gz	PVKLBHOEDVOBLL-SECBINFHSA-N	0	0	178.235	0.721	10	30		ACEERN
CC[C@@H](O)C#CC#CCCC(=O)OC	238264644	572488260	/nfs/dbraw/zinc/48/82/60/572488260.db2.gz	TUQHLDVWZTWFSF-SNVBAGLBSA-N	0	0	194.230	0.717	10	30		ACEERN
O=CCn1ccc2sncc2c1=O	74246889	572488320	/nfs/dbraw/zinc/48/83/20/572488320.db2.gz	NLVGGPXDZTVYON-UHFFFAOYSA-N	0	0	194.215	0.657	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)N(C)[C@@H](C)C1	307378324	572488362	/nfs/dbraw/zinc/48/83/62/572488362.db2.gz	CTGCYRSAWGBWDH-BDAKNGLRSA-N	0	0	182.267	0.723	10	30		ACEERN
COC[C@H](C)C=NN	307771266	572488428	/nfs/dbraw/zinc/48/84/28/572488428.db2.gz	CSEVMYQAOMUXEZ-RXMQYKEDSA-N	0	0	116.164	0.213	10	30		ACEERN
CCO[C@@H]1C[C@@H](C=O)[C@@H](OCC)O1	238265199	572488540	/nfs/dbraw/zinc/48/85/40/572488540.db2.gz	JLHSNRYOETWTHB-CIUDSAMLSA-N	0	0	188.223	0.947	10	30		ACEERN
CCOC(=O)[C@H]1CC[C@@H](CC#N)CN1	238264494	572488552	/nfs/dbraw/zinc/48/85/52/572488552.db2.gz	XWICTGMJPGJPMU-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC#N)Cc1nc(N)no1	235088702	572489475	/nfs/dbraw/zinc/48/94/75/572489475.db2.gz	BMCGCXKROYBGHQ-YFKPBYRVSA-N	0	0	166.184	0.744	10	30		ACEERN
CCC/C=[NH+]/CCC(N)=NO	307772428	572488580	/nfs/dbraw/zinc/48/85/80/572488580.db2.gz	JYJWBWLEHCVQQX-WEVVVXLNSA-N	0	0	157.217	0.994	10	30		ACEERN
CCC[C@H](O)[C@](O)(C=O)CC	238264169	572488639	/nfs/dbraw/zinc/48/86/39/572488639.db2.gz	HBYPKPGYJSZUPN-JGVFFNPUSA-N	0	0	160.213	0.487	10	30		ACEERN
CNC(=S)N=C1SCCN1C	307770796	572488665	/nfs/dbraw/zinc/48/86/65/572488665.db2.gz	HPUXICXZDODBHP-UHFFFAOYSA-N	0	0	189.309	0.525	10	30		ACEERN
CCOCc1n[nH]c(CC#N)n1	84065479	572488883	/nfs/dbraw/zinc/48/88/83/572488883.db2.gz	UOQMAFXBHSMMBN-UHFFFAOYSA-N	0	0	166.184	0.407	10	30		ACEERN
CCOC(=O)N1CCC(O)=C(C=O)C1	238266178	572490912	/nfs/dbraw/zinc/49/09/12/572490912.db2.gz	PAFIUMNQFCTLES-SSDOTTSWSA-N	0	0	199.206	0.233	10	30		ACEERN
C[C@H](C#N)N(C)Cc1nccn1C	62251940	572489158	/nfs/dbraw/zinc/48/91/58/572489158.db2.gz	QBUBTUVOFXCPKQ-MRVPVSSYSA-N	0	0	178.239	0.764	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C=C[C@H]1O	307470226	572489215	/nfs/dbraw/zinc/48/92/15/572489215.db2.gz	OCUXUFJNTVCVFQ-GJMOJQLCSA-N	0	0	140.182	0.470	10	30		ACEERN
CC(C)C=NN[C@@H](C)CO	307773576	572489255	/nfs/dbraw/zinc/48/92/55/572489255.db2.gz	FFVLXYXOFXTCKU-ZETCQYMHSA-N	0	0	144.218	0.599	10	30		ACEERN
CC#C/C=C\[C@@H](C)O	307773762	572489363	/nfs/dbraw/zinc/48/93/63/572489363.db2.gz	FOQXGYKNZQXONY-KXTMECRCSA-N	0	0	110.156	0.947	10	30		ACEERN
CCO[C@@H]1C[C@H](C=O)[C@@H](OCC)O1	238266254	572489586	/nfs/dbraw/zinc/48/95/86/572489586.db2.gz	JLHSNRYOETWTHB-VGMNWLOBSA-N	0	0	188.223	0.947	10	30		ACEERN
CCC[C@@H]1CCC(=O)N1CC=O	238266087	572489763	/nfs/dbraw/zinc/48/97/63/572489763.db2.gz	OHQVDWIWVIOXIG-MRVPVSSYSA-N	0	0	169.224	0.976	10	30		ACEERN
CCc1nc(CC)n(CCC=O)n1	84065862	572490012	/nfs/dbraw/zinc/49/00/12/572490012.db2.gz	JJVZIEQBXGVCPJ-UHFFFAOYSA-N	0	0	181.239	0.992	10	30		ACEERN
C#C[C@H](O)c1ncc(C)cn1	307448551	572490086	/nfs/dbraw/zinc/49/00/86/572490086.db2.gz	QMBMERFTQCHXIJ-ZETCQYMHSA-N	0	0	148.165	0.452	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H](OC)C1	234758601	572490361	/nfs/dbraw/zinc/49/03/61/572490361.db2.gz	HBEIYAOGXAHSGC-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
COCc1noc(C[C@@H](O)CC#N)n1	234746300	572490439	/nfs/dbraw/zinc/49/04/39/572490439.db2.gz	XFSKVSFHXXEPKP-LURJTMIESA-N	0	0	197.194	0.033	10	30		ACEERN
CCc1nc(CC)n(C[C@@H]2CO2)n1	84065785	572490583	/nfs/dbraw/zinc/49/05/83/572490583.db2.gz	CQEUAYRAOVRUHS-SSDOTTSWSA-N	0	0	181.239	0.802	10	30		ACEERN
CCC[C@H](O)[C@@](O)(C=O)CC	238266025	572490634	/nfs/dbraw/zinc/49/06/34/572490634.db2.gz	HBYPKPGYJSZUPN-YUMQZZPRSA-N	0	0	160.213	0.487	10	30		ACEERN
C[N@@H+]1CC[C@H](C(=O)[O-])[C@@H](CC#N)C1	250608125	572490674	/nfs/dbraw/zinc/49/06/74/572490674.db2.gz	LXKUIFQLSQIHND-YUMQZZPRSA-N	0	0	182.223	0.553	10	30		ACEERN
CCc1nc(CC)n(C/C(N)=N/O)n1	84065843	572490703	/nfs/dbraw/zinc/49/07/03/572490703.db2.gz	FVNRTKSZCGBCSD-UHFFFAOYSA-N	0	0	197.242	0.149	10	30		ACEERN
CC#C/C=C\[C@H](C)O	307773763	572491011	/nfs/dbraw/zinc/49/10/11/572491011.db2.gz	FOQXGYKNZQXONY-RBSILHGTSA-N	0	0	110.156	0.947	10	30		ACEERN
CC(C)C=NN[C@H](C)CO	307773575	572491171	/nfs/dbraw/zinc/49/11/71/572491171.db2.gz	FFVLXYXOFXTCKU-SSDOTTSWSA-N	0	0	144.218	0.599	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1nccn1C	62251939	572491047	/nfs/dbraw/zinc/49/10/47/572491047.db2.gz	QBUBTUVOFXCPKQ-QMMMGPOBSA-N	0	0	178.239	0.764	10	30		ACEERN
CCc1nc(CC)n(C[C@H]2CO2)n1	84065786	572491278	/nfs/dbraw/zinc/49/12/78/572491278.db2.gz	CQEUAYRAOVRUHS-ZETCQYMHSA-N	0	0	181.239	0.802	10	30		ACEERN
COCCNC(=O)NC(C)(C)C#N	62284915	572491320	/nfs/dbraw/zinc/49/13/20/572491320.db2.gz	FLNORYJMVFMLQQ-UHFFFAOYSA-N	0	0	185.227	0.234	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cn(C)nn1	235081602	572491499	/nfs/dbraw/zinc/49/14/99/572491499.db2.gz	XAMBHGRCKLJJMW-ZETCQYMHSA-N	0	0	179.227	0.159	10	30		ACEERN
CCOC(=O)CC[C@H](C#N)CO	238267241	572491529	/nfs/dbraw/zinc/49/15/29/572491529.db2.gz	PLSAEIJIHFYALP-SSDOTTSWSA-N	0	0	171.196	0.462	10	30		ACEERN
C#C[C@H](O)C[C@H]1OC(C)(C)O[C@H]1C	307423382	572491786	/nfs/dbraw/zinc/49/17/86/572491786.db2.gz	UPNDWMLFIFHXAL-XHNCKOQMSA-N	0	0	184.235	0.911	10	30		ACEERN
CCOC(=O)N1CCC(O)=C(C=O)C1	238266200	572491808	/nfs/dbraw/zinc/49/18/08/572491808.db2.gz	PAFIUMNQFCTLES-ZETCQYMHSA-N	0	0	199.206	0.233	10	30		ACEERN
CC(=NO)[C@H](C)O	307773519	572491849	/nfs/dbraw/zinc/49/18/49/572491849.db2.gz	LJOBNZKCJNRMFE-BYPYZUCNSA-N	0	0	103.121	0.217	10	30		ACEERN
C[NH2+][C@@H](CS)CCC(=O)[O-]	209105234	572492177	/nfs/dbraw/zinc/49/21/77/572492177.db2.gz	ZIGWTPVREAUSPY-RXMQYKEDSA-N	0	0	163.242	0.369	10	30		ACEERN
CCc1nc(CC)n(CC=O)n1	84065868	572492001	/nfs/dbraw/zinc/49/20/01/572492001.db2.gz	OKDBHKKEFQKIEP-UHFFFAOYSA-N	0	0	167.212	0.602	10	30		ACEERN
C[N@@H+]1CC[C@@H](C(=O)[O-])[C@@H](CC#N)C1	250608123	572492151	/nfs/dbraw/zinc/49/21/51/572492151.db2.gz	LXKUIFQLSQIHND-JGVFFNPUSA-N	0	0	182.223	0.553	10	30		ACEERN
C#CCN1CCS[C@H](C(=O)OC)C1	307416697	572493127	/nfs/dbraw/zinc/49/31/27/572493127.db2.gz	VVYDUOJECSSHKM-QMMMGPOBSA-N	0	0	199.275	0.210	10	30		ACEERN
CC#CCN(C)C[C@H]1CNC(=O)O1	307454852	572493184	/nfs/dbraw/zinc/49/31/84/572493184.db2.gz	WUOFEXLYLAAYKY-MRVPVSSYSA-N	0	0	182.223	0.050	10	30		ACEERN
COC[C@@](C#N)(OCCO)C(C)C	234748917	572493286	/nfs/dbraw/zinc/49/32/86/572493286.db2.gz	MLCSODFCKFEZAO-SECBINFHSA-N	0	0	187.239	0.560	10	30		ACEERN
CCC(=N)C#N	13525584	572493399	/nfs/dbraw/zinc/49/33/99/572493399.db2.gz	BRQXEUGMULHSJU-UHFFFAOYSA-N	0	0	82.106	0.940	10	30		ACEERN
C=CCNC(=O)C[C@H](O)CC	238268894	572493415	/nfs/dbraw/zinc/49/34/15/572493415.db2.gz	ALPDJPOKHPFWJT-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
CCC[C@@H](C=O)OCOCCOC	238268305	572493650	/nfs/dbraw/zinc/49/36/50/572493650.db2.gz	MADFYDSQTYICNN-VIFPVBQESA-N	0	0	190.239	0.991	10	30		ACEERN
CCOC(=O)CC[C@@H](C#N)CO	238268595	572494025	/nfs/dbraw/zinc/49/40/25/572494025.db2.gz	PLSAEIJIHFYALP-ZETCQYMHSA-N	0	0	171.196	0.462	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	307476021	572494231	/nfs/dbraw/zinc/49/42/31/572494231.db2.gz	BXLRVQUUIPNFBB-HLTSFMKQSA-N	0	0	180.203	0.730	10	30		ACEERN
CCOC(=O)N1N=C[C@@H]2[C@H]1[C@@]2(C)C=O	238268134	572494550	/nfs/dbraw/zinc/49/45/50/572494550.db2.gz	WSQUQVNIPSCUEY-FJXKBIBVSA-N	0	0	196.206	0.648	10	30		ACEERN
Cc1ncc(C=NO)c(N)n1	307773920	572494806	/nfs/dbraw/zinc/49/48/06/572494806.db2.gz	LPMNRNYWBCLMJF-UHFFFAOYSA-N	0	0	152.157	0.175	10	30		ACEERN
C#C[C@H](CCC)OCCC(N)=O	238268139	572494818	/nfs/dbraw/zinc/49/48/18/572494818.db2.gz	ZLPVTQGVZPPNGA-MRVPVSSYSA-N	0	0	169.224	0.680	10	30		ACEERN
C=CCC(=O)NCc1c[nH]cn1	84081785	572495062	/nfs/dbraw/zinc/49/50/62/572495062.db2.gz	ZVHXJCXOUKSAMB-UHFFFAOYSA-N	0	0	165.196	0.602	10	30		ACEERN
CCN[C@@H](C#N)CCOC	62444496	572495129	/nfs/dbraw/zinc/49/51/29/572495129.db2.gz	WSPDPNZOCOZHET-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
C=CCOC(=O)NCc1c[nH]cn1	84081818	572495136	/nfs/dbraw/zinc/49/51/36/572495136.db2.gz	YHAYJKVIRRVWGA-UHFFFAOYSA-N	0	0	181.195	0.822	10	30		ACEERN
C=C(Cl)CN1CC[C@](O)(CO)C1	307315114	572495228	/nfs/dbraw/zinc/49/52/28/572495228.db2.gz	LVJAVSNKZCATAD-MRVPVSSYSA-N	0	0	191.658	0.168	10	30		ACEERN
CCc1nc(CC)n(C[C@@H](N)C#N)n1	84065964	572495406	/nfs/dbraw/zinc/49/54/06/572495406.db2.gz	GBATUUDWDGWBJL-ZETCQYMHSA-N	0	0	193.254	0.254	10	30		ACEERN
N#C[C@@H](N)CCOC[C@H]1CCCO1	62442727	572495442	/nfs/dbraw/zinc/49/54/42/572495442.db2.gz	QGCGWRLZSNDQSO-DTWKUNHWSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCOCC[C@H](C#N)NC	62447829	572495528	/nfs/dbraw/zinc/49/55/28/572495528.db2.gz	CWTMEMJVFCAOKF-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
C#CC[C@@H]1CC(CO)=NO1	307308887	572495640	/nfs/dbraw/zinc/49/56/40/572495640.db2.gz	DFTJGOJCJGRTIA-SSDOTTSWSA-N	0	0	139.154	0.147	10	30		ACEERN
Cc1ccc(NCC(=O)NO)cc1	44881387	572495833	/nfs/dbraw/zinc/49/58/33/572495833.db2.gz	USAJLDRNEOVHJV-UHFFFAOYSA-N	0	0	180.207	0.912	10	30		ACEERN
CCSCC[C@@H](N)C#N	62452294	572495883	/nfs/dbraw/zinc/49/58/83/572495883.db2.gz	LEOUIABQHXPLGO-ZCFIWIBFSA-N	0	0	144.243	0.980	10	30		ACEERN
C=CC[C@H]1C(=O)N[C@@H]1C(=O)OCC	238270361	572495948	/nfs/dbraw/zinc/49/59/48/572495948.db2.gz	IMFKOPFKOUQLGH-RQJHMYQMSA-N	0	0	183.207	0.240	10	30		ACEERN
CC[C@H](OC)[C@@H](C=O)N(C)C	238271332	572495953	/nfs/dbraw/zinc/49/59/53/572495953.db2.gz	NCZMKPZDMQPGRI-SFYZADRCSA-N	0	0	159.229	0.541	10	30		ACEERN
C=C[C@H]1CCC(=O)N1CCO	221800328	572496080	/nfs/dbraw/zinc/49/60/80/572496080.db2.gz	SFDAOCGEDZVKRZ-ZETCQYMHSA-N	0	0	155.197	0.156	10	30		ACEERN
CC(C)[C@H](C)OC(=O)[C@@H](N)CS	87467602	572496127	/nfs/dbraw/zinc/49/61/27/572496127.db2.gz	ATJKNEVXMYCTND-BQBZGAKWSA-N	0	0	191.296	0.831	10	30		ACEERN
N#CCc1nnc2ccc(Cl)nn12	74247367	572496145	/nfs/dbraw/zinc/49/61/45/572496145.db2.gz	LVQPHCQXRJBYSJ-UHFFFAOYSA-N	0	0	193.597	0.844	10	30		ACEERN
CCSCC[C@H](N)C#N	62452290	572496224	/nfs/dbraw/zinc/49/62/24/572496224.db2.gz	LEOUIABQHXPLGO-LURJTMIESA-N	0	0	144.243	0.980	10	30		ACEERN
C=C(C)CONC	307434065	572496258	/nfs/dbraw/zinc/49/62/58/572496258.db2.gz	JTZYSVFARWYNOF-UHFFFAOYSA-N	0	0	101.149	0.714	10	30		ACEERN
CC(C)(C=NO)SCC(N)=O	307775639	572496272	/nfs/dbraw/zinc/49/62/72/572496272.db2.gz	OSOJZNIZSSNENG-UHFFFAOYSA-N	0	0	176.241	0.444	10	30		ACEERN
C#CCCNC(=O)[C@H]1CSC(=O)C1	307387578	572496287	/nfs/dbraw/zinc/49/62/87/572496287.db2.gz	DFURKBDKDLAZDG-SSDOTTSWSA-N	0	0	197.259	0.406	10	30		ACEERN
OC/C(=N\F)N(F)F	307776144	572496298	/nfs/dbraw/zinc/49/62/98/572496298.db2.gz	HLNFPVQGMIOSMQ-QHHAFSJGSA-N	0	0	128.053	0.333	10	30		ACEERN
C#CCCCCC(=O)NC1COC1	236382536	572496382	/nfs/dbraw/zinc/49/63/82/572496382.db2.gz	RZSWBKFSXUCVJO-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
Cc1cnn(CC[C@@H](N)C#N)c1	62440298	572496453	/nfs/dbraw/zinc/49/64/53/572496453.db2.gz	DCTHGTVXRNEUNF-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
CCOCC[C@H](C#N)NC	62444561	572496475	/nfs/dbraw/zinc/49/64/75/572496475.db2.gz	VUCCZJSEOYUXDI-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CC(C)[C@@H](C)OC(=O)[C@H](N)CS	87467599	572496609	/nfs/dbraw/zinc/49/66/09/572496609.db2.gz	ATJKNEVXMYCTND-RNFRBKRXSA-N	0	0	191.296	0.831	10	30		ACEERN
C[C@@](N)(C#N)CCCCOC1COC1	402486355	572496763	/nfs/dbraw/zinc/49/67/63/572496763.db2.gz	TZOOORBBABUCIT-JTQLQIEISA-N	0	0	198.266	0.813	10	30		ACEERN
CCOCC[C@@H](C#N)NC	62444558	572496765	/nfs/dbraw/zinc/49/67/65/572496765.db2.gz	VUCCZJSEOYUXDI-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCC[C@H]1CCC(=O)N1CC=O	238272466	572497222	/nfs/dbraw/zinc/49/72/22/572497222.db2.gz	OHQVDWIWVIOXIG-QMMMGPOBSA-N	0	0	169.224	0.976	10	30		ACEERN
C=C[C@H]1CC(=O)O[C@H]1[C@H](O)CC	307308485	572497006	/nfs/dbraw/zinc/49/70/06/572497006.db2.gz	FAHBEPPSUXTKJB-LKEWCRSYSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)[C@H](C)OC(=O)[C@H](N)CS	87467600	572497113	/nfs/dbraw/zinc/49/71/13/572497113.db2.gz	ATJKNEVXMYCTND-NKWVEPMBSA-N	0	0	191.296	0.831	10	30		ACEERN
CC(C)[C@@H](C)OC(=O)[C@@H](N)CS	87467601	572497165	/nfs/dbraw/zinc/49/71/65/572497165.db2.gz	ATJKNEVXMYCTND-RQJHMYQMSA-N	0	0	191.296	0.831	10	30		ACEERN
C#CC(=O)N1C[C@H](CO)CC[C@@H]1C	307496935	572497310	/nfs/dbraw/zinc/49/73/10/572497310.db2.gz	JUXAQWDYFRVKFM-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
CN[C@H](C#N)CCSc1nc[nH]n1	62453164	572497384	/nfs/dbraw/zinc/49/73/84/572497384.db2.gz	LZKBYFVKYWTIMJ-LURJTMIESA-N	0	0	197.267	0.398	10	30		ACEERN
CCN[C@](C#N)(CO)C1CC1	402489259	572497398	/nfs/dbraw/zinc/49/73/98/572497398.db2.gz	VECBSLXUHPZHDV-MRVPVSSYSA-N	0	0	154.213	0.261	10	30		ACEERN
CCN[C@H](C#N)CCOC	62444495	572497431	/nfs/dbraw/zinc/49/74/31/572497431.db2.gz	WSPDPNZOCOZHET-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CC(C)OCCOCC[C@H](N)C#N	62443940	572497627	/nfs/dbraw/zinc/49/76/27/572497627.db2.gz	DLMUWQDVDSSKSW-VIFPVBQESA-N	0	0	186.255	0.669	10	30		ACEERN
CC(C)(C)CN=N	307775692	572497671	/nfs/dbraw/zinc/49/76/71/572497671.db2.gz	NBTSHRMSSUSOBM-UHFFFAOYSA-N	0	0	100.165	0.977	10	30		ACEERN
N#C[C@H](N)CCOCC1CCOCC1	62450979	572497745	/nfs/dbraw/zinc/49/77/45/572497745.db2.gz	NFPCLGFSOFHSLD-SNVBAGLBSA-N	0	0	198.266	0.671	10	30		ACEERN
CC[C@H](C=O)CN1CCCC1=O	238270536	572497962	/nfs/dbraw/zinc/49/79/62/572497962.db2.gz	BAOMSAQGPKUWRZ-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
C=CC[C@@H]1C(=O)N[C@@H]1C(=O)OCC	238270451	572498063	/nfs/dbraw/zinc/49/80/63/572498063.db2.gz	IMFKOPFKOUQLGH-BQBZGAKWSA-N	0	0	183.207	0.240	10	30		ACEERN
CCOC(=O)C1=C(O)C[C@H](C=O)[C@@H]1C	238272471	572498126	/nfs/dbraw/zinc/49/81/26/572498126.db2.gz	QAECRRSRKIRQBK-OOZYFLPDSA-N	0	0	198.218	0.590	10	30		ACEERN
C=C1[C@@H](C(=O)OC)[C@]2(C)O[C@]2(C)[C@@H]1O	307313387	572498232	/nfs/dbraw/zinc/49/82/32/572498232.db2.gz	HGJPVVBIZPEWGK-WPYKOPORSA-N	0	0	198.218	0.254	10	30		ACEERN
Cc1cc(CN[C@H](C)C#N)on1	44990968	572498261	/nfs/dbraw/zinc/49/82/61/572498261.db2.gz	AFODJNSYXMJLPP-SSDOTTSWSA-N	0	0	165.196	0.985	10	30		ACEERN
CCCN[C@H](C#N)CCOC	62444485	572498302	/nfs/dbraw/zinc/49/83/02/572498302.db2.gz	UOVQPPDCLCMELE-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
COCCCOCC[C@@H](N)C#N	62441147	572499307	/nfs/dbraw/zinc/49/93/07/572499307.db2.gz	GSKWGHGWAUQPIG-MRVPVSSYSA-N	0	0	172.228	0.280	10	30		ACEERN
C[N@@H+]1CC[C@H](C#N)[C@@H](C(=O)[O-])C1	250631921	572498519	/nfs/dbraw/zinc/49/85/19/572498519.db2.gz	RIADBGAFKKGYON-RQJHMYQMSA-N	0	0	168.196	0.162	10	30		ACEERN
CC[C@](C)(O)C#Cc1cnn(C)c1	307350507	572498832	/nfs/dbraw/zinc/49/88/32/572498832.db2.gz	PRNIUBKMWXTDSX-JTQLQIEISA-N	0	0	178.235	0.933	10	30		ACEERN
C=CCOCCNOC	307368588	572498855	/nfs/dbraw/zinc/49/88/55/572498855.db2.gz	NGABVEZOZBNCLC-UHFFFAOYSA-N	0	0	131.175	0.340	10	30		ACEERN
Cc1cnn(CC[C@H](N)C#N)c1	62440296	572498903	/nfs/dbraw/zinc/49/89/03/572498903.db2.gz	DCTHGTVXRNEUNF-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
CC(=O)C=NOC(C)=O	394910053	572498981	/nfs/dbraw/zinc/49/89/81/572498981.db2.gz	CAZJDIHXPZPUCA-UHFFFAOYSA-N	0	0	129.115	0.124	10	30		ACEERN
CC(C)COCC[C@@H](N)C#N	62443284	572499044	/nfs/dbraw/zinc/49/90/44/572499044.db2.gz	FNHWBBRRTOSTEN-MRVPVSSYSA-N	0	0	156.229	0.900	10	30		ACEERN
C=C(C)[C@@H]1C(=O)N[C@@H]1C(=O)OCC	238270418	572499116	/nfs/dbraw/zinc/49/91/16/572499116.db2.gz	ILILDKURVLBCIJ-BQBZGAKWSA-N	0	0	183.207	0.240	10	30		ACEERN
CC[C@H](C=O)CN1CCOCC1	238270590	572499185	/nfs/dbraw/zinc/49/91/85/572499185.db2.gz	SITFNPCUKSTKLP-VIFPVBQESA-N	0	0	171.240	0.544	10	30		ACEERN
C#CCNCC(=O)O[C@@H](C)C(C)C	87467858	572499212	/nfs/dbraw/zinc/49/92/12/572499212.db2.gz	WYZSDVGLKUIWRH-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
CC[C@@H](C)[C@@H](NCC#N)C(=O)OC	238271517	572499233	/nfs/dbraw/zinc/49/92/33/572499233.db2.gz	PHFFKZRFFZJLFK-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C#CCN1CCS[C@@H](C(=O)OC)C1	307416696	572499738	/nfs/dbraw/zinc/49/97/38/572499738.db2.gz	VVYDUOJECSSHKM-MRVPVSSYSA-N	0	0	199.275	0.210	10	30		ACEERN
C[N@@H+]1CC[C@@H](C#N)[C@@H](C(=O)[O-])C1	250631919	572499822	/nfs/dbraw/zinc/49/98/22/572499822.db2.gz	RIADBGAFKKGYON-BQBZGAKWSA-N	0	0	168.196	0.162	10	30		ACEERN
CCOC(=O)C1=C(O)C[C@@H](C=O)[C@@H]1C	238272551	572499927	/nfs/dbraw/zinc/49/99/27/572499927.db2.gz	QAECRRSRKIRQBK-ZKWXMUAHSA-N	0	0	198.218	0.590	10	30		ACEERN
Cn1cnnc1SCCC=O	62546753	572500101	/nfs/dbraw/zinc/50/01/01/572500101.db2.gz	SESJOFDVZPVLAJ-UHFFFAOYSA-N	0	0	171.225	0.496	10	30		ACEERN
C#CCNCC(=O)O[C@H](C)C(C)C	87467857	572500105	/nfs/dbraw/zinc/50/01/05/572500105.db2.gz	WYZSDVGLKUIWRH-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
Cc1cc(CN[C@@H](C)C#N)on1	44990966	572500355	/nfs/dbraw/zinc/50/03/55/572500355.db2.gz	AFODJNSYXMJLPP-ZETCQYMHSA-N	0	0	165.196	0.985	10	30		ACEERN
CN(CCC#N)CCC=O	62540357	572500548	/nfs/dbraw/zinc/50/05/48/572500548.db2.gz	SXISMMBIXOQTPJ-UHFFFAOYSA-N	0	0	140.186	0.421	10	30		ACEERN
C[C@H]1CN(CCC=O)C[C@@H](C)O1	62538124	572500562	/nfs/dbraw/zinc/50/05/62/572500562.db2.gz	CBSVGOCIVOPESL-DTORHVGOSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@](N)(C#N)CCCCOC1COC1	402486356	572500667	/nfs/dbraw/zinc/50/06/67/572500667.db2.gz	TZOOORBBABUCIT-SNVBAGLBSA-N	0	0	198.266	0.813	10	30		ACEERN
COCCCOCCC=O	62544164	572500733	/nfs/dbraw/zinc/50/07/33/572500733.db2.gz	UIRGMJKXVHJOCQ-UHFFFAOYSA-N	0	0	146.186	0.629	10	30		ACEERN
CC[C@@H](C=O)OCOCCOC	238272626	572500742	/nfs/dbraw/zinc/50/07/42/572500742.db2.gz	NTGPGIUEAFEYRE-QMMMGPOBSA-N	0	0	176.212	0.601	10	30		ACEERN
CSC(=NC#N)SCC(N)=O	307776770	572500840	/nfs/dbraw/zinc/50/08/40/572500840.db2.gz	QIMOHHPNGBGZIJ-UHFFFAOYSA-N	0	0	189.265	0.405	10	30		ACEERN
CCOCCOCCC=O	62543259	572500968	/nfs/dbraw/zinc/50/09/68/572500968.db2.gz	HMJYMPSQSRSWMR-UHFFFAOYSA-N	0	0	146.186	0.629	10	30		ACEERN
C#C[C@H](CC)OCCC(N)=O	238272156	572501127	/nfs/dbraw/zinc/50/11/27/572501127.db2.gz	BHFBQNQYJSMABT-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
Cc1nccn1CCNCC#N	308041832	572501137	/nfs/dbraw/zinc/50/11/37/572501137.db2.gz	NRDVNOGXSFHDKX-UHFFFAOYSA-N	0	0	164.212	0.305	10	30		ACEERN
O=CCCn1cc([N+](=O)[O-])ccc1=O	62542359	572501149	/nfs/dbraw/zinc/50/11/49/572501149.db2.gz	UHVCJOKWTWPSNM-UHFFFAOYSA-N	0	0	196.162	0.346	10	30		ACEERN
CCN[C@@](C#N)(CO)C1CC1	402489260	572501276	/nfs/dbraw/zinc/50/12/76/572501276.db2.gz	VECBSLXUHPZHDV-QMMMGPOBSA-N	0	0	154.213	0.261	10	30		ACEERN
C#CCCCCOC(=O)[C@@H](C)O	308044582	572503005	/nfs/dbraw/zinc/50/30/05/572503005.db2.gz	OVKGZFFEJNHQJN-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCC(=O)N1C[C@@H](O)[C@@H](CC)C1	307493072	572501293	/nfs/dbraw/zinc/50/12/93/572501293.db2.gz	IATPMSDYYWHCGX-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CC[C@@H](O)Cc1nncn1C	689653223	572501320	/nfs/dbraw/zinc/50/13/20/572501320.db2.gz	WHKIUJDDNXSUOE-SSDOTTSWSA-N	0	0	167.212	0.295	10	30		ACEERN
CCNC(=O)N(C)[C@@H](C)C=O	714464797	572501396	/nfs/dbraw/zinc/50/13/96/572501396.db2.gz	BDYRBRVDNPJTBJ-LURJTMIESA-N	0	0	158.201	0.235	10	30		ACEERN
C[C@@H]1CN(CCC=O)C[C@@H](C)O1	62538131	572501453	/nfs/dbraw/zinc/50/14/53/572501453.db2.gz	CBSVGOCIVOPESL-RKDXNWHRSA-N	0	0	171.240	0.685	10	30		ACEERN
CC(C)C=NNS(C)(=O)=O	307778151	572501550	/nfs/dbraw/zinc/50/15/50/572501550.db2.gz	JBHVDEFTFDQKFB-UHFFFAOYSA-N	0	0	164.230	0.177	10	30		ACEERN
C[N@@H+]1CCC[C@@H](C#N)[C@@H](C(=O)[O-])C1	250642226	572501566	/nfs/dbraw/zinc/50/15/66/572501566.db2.gz	UCBPVYLMQOUYEE-YUMQZZPRSA-N	0	0	182.223	0.553	10	30		ACEERN
CC(C)NC(=O)CN(C)CCC=O	62541381	572501734	/nfs/dbraw/zinc/50/17/34/572501734.db2.gz	LEPNQQPEWPUVKH-UHFFFAOYSA-N	0	0	186.255	0.032	10	30		ACEERN
NC(=O)c1ccccc1OCCC=O	62543367	572501742	/nfs/dbraw/zinc/50/17/42/572501742.db2.gz	HNFQRALHCBNLRR-UHFFFAOYSA-N	0	0	193.202	0.753	10	30		ACEERN
C[N@@H+]1CCC[C@H](C#N)[C@@H](C(=O)[O-])C1	250642223	572501759	/nfs/dbraw/zinc/50/17/59/572501759.db2.gz	UCBPVYLMQOUYEE-SFYZADRCSA-N	0	0	182.223	0.553	10	30		ACEERN
CC#CC#C[C@H](O)/C=C\C	307776540	572501781	/nfs/dbraw/zinc/50/17/81/572501781.db2.gz	ACCNODGBYJZFAD-WQAKUFEDSA-N	0	0	134.178	0.950	10	30		ACEERN
C[C@H](C#N)NC(=O)CCCCO	308042782	572501786	/nfs/dbraw/zinc/50/17/86/572501786.db2.gz	OBFBFSXKLZNSEA-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
C#CCCCN[S@@](C)=O	307432090	572501802	/nfs/dbraw/zinc/50/18/02/572501802.db2.gz	YYGJVSVMOBJROY-SECBINFHSA-N	0	0	145.227	0.283	10	30		ACEERN
O=CCCSc1nc[nH]n1	62546695	572501830	/nfs/dbraw/zinc/50/18/30/572501830.db2.gz	MCJGHGYSTQLXDZ-UHFFFAOYSA-N	0	0	157.198	0.486	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]1[NH2+]CCC[C@H]1C	307492232	572501890	/nfs/dbraw/zinc/50/18/90/572501890.db2.gz	ZDJXXJJVALDZBN-RKDXNWHRSA-N	0	0	196.250	0.056	10	30		ACEERN
CC[C@@H](C=O)O[C@@H](C)[C@@H]1CO1	238273010	572501904	/nfs/dbraw/zinc/50/19/04/572501904.db2.gz	USQGQUVEPJPVJS-FXQIFTODSA-N	0	0	158.197	0.768	10	30		ACEERN
C#CCON=c1[nH]ccn1C	307468238	572502120	/nfs/dbraw/zinc/50/21/20/572502120.db2.gz	LYGSONYBBQHBNH-UHFFFAOYSA-N	0	0	151.169	0.397	10	30		ACEERN
CC(C)NC(=O)N(C)CC#N	45049558	572502156	/nfs/dbraw/zinc/50/21/56/572502156.db2.gz	HBPFQUHQIIYTRP-UHFFFAOYSA-N	0	0	155.201	0.560	10	30		ACEERN
COCCSCCC=O	62546513	572502192	/nfs/dbraw/zinc/50/21/92/572502192.db2.gz	WTDKWSWFPUIGCY-UHFFFAOYSA-N	0	0	148.227	0.955	10	30		ACEERN
CC[C@@H](C=O)OCC(=O)N(C)C	238272039	572502255	/nfs/dbraw/zinc/50/22/55/572502255.db2.gz	MQWPBBXUBHYCJG-ZETCQYMHSA-N	0	0	173.212	0.069	10	30		ACEERN
C[C@@H](CC#N)NCc1c[nH]cn1	308041978	572502327	/nfs/dbraw/zinc/50/23/27/572502327.db2.gz	NUHDDKBYVGSESU-ZETCQYMHSA-N	0	0	164.212	0.801	10	30		ACEERN
CN(CC#N)C(=O)c1ccc(O)cc1	45049195	572502282	/nfs/dbraw/zinc/50/22/82/572502282.db2.gz	DNUGRYAMTWYLKL-UHFFFAOYSA-N	0	0	190.202	0.988	10	30		ACEERN
CC(C)S(=O)(=O)N(C)CC#N	45049635	572502407	/nfs/dbraw/zinc/50/24/07/572502407.db2.gz	KOHDUTBDXQPZPD-UHFFFAOYSA-N	0	0	176.241	0.180	10	30		ACEERN
CC#CC#C[C@@H](O)/C=C\C	307776545	572502474	/nfs/dbraw/zinc/50/24/74/572502474.db2.gz	ACCNODGBYJZFAD-WYDVEAGSSA-N	0	0	134.178	0.950	10	30		ACEERN
C=C(CO)C(=O)N(C)CC	307411102	572502495	/nfs/dbraw/zinc/50/24/95/572502495.db2.gz	GYHTWZSIVAXVPW-UHFFFAOYSA-N	0	0	143.186	0.013	10	30		ACEERN
C=CCCN[S@@](=O)CC	307411489	572503735	/nfs/dbraw/zinc/50/37/35/572503735.db2.gz	HILXJUVVUDALCA-VIFPVBQESA-N	0	0	147.243	0.836	10	30		ACEERN
C#CCNC(=O)N(CC)CC=C	308044574	572502526	/nfs/dbraw/zinc/50/25/26/572502526.db2.gz	OUSURBMSXCKDCH-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
C=CCC[NH2+][C@@H]1C=CS(=O)(=O)C1	84130501	572502549	/nfs/dbraw/zinc/50/25/49/572502549.db2.gz	XONSSSAXRDAMBB-MRVPVSSYSA-N	0	0	187.264	0.463	10	30		ACEERN
C=CC[C@H](O)Cc1nncn1C	689653249	572502598	/nfs/dbraw/zinc/50/25/98/572502598.db2.gz	WHKIUJDDNXSUOE-ZETCQYMHSA-N	0	0	167.212	0.295	10	30		ACEERN
Cc1nc(SCCC=O)n[nH]1	62546965	572502629	/nfs/dbraw/zinc/50/26/29/572502629.db2.gz	HBHFPEROMZJVFW-UHFFFAOYSA-N	0	0	171.225	0.794	10	30		ACEERN
CN(CCC=O)Cc1cnn(C)c1	62541467	572502660	/nfs/dbraw/zinc/50/26/60/572502660.db2.gz	NFXRMWSJYCVLAB-UHFFFAOYSA-N	0	0	181.239	0.441	10	30		ACEERN
C#CCN1CC(C)(OCC)C1	307499882	572503738	/nfs/dbraw/zinc/50/37/38/572503738.db2.gz	LYSNSIKPVCAKER-UHFFFAOYSA-N	0	0	153.225	0.730	10	30		ACEERN
CCNC(=O)N(C)[C@H](C)C=O	714464798	572502753	/nfs/dbraw/zinc/50/27/53/572502753.db2.gz	BDYRBRVDNPJTBJ-ZCFIWIBFSA-N	0	0	158.201	0.235	10	30		ACEERN
C[C@H]1CN(CCC=O)C[C@H](C)O1	62538127	572502858	/nfs/dbraw/zinc/50/28/58/572502858.db2.gz	CBSVGOCIVOPESL-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
CC[C@H](C#N)N(C)CC#N	45060085	572502866	/nfs/dbraw/zinc/50/28/66/572502866.db2.gz	UKJJMAGTRVEYQR-SSDOTTSWSA-N	0	0	137.186	0.744	10	30		ACEERN
CC(C)[C@@H](C)OCCC(=O)ONN	87470867	572502876	/nfs/dbraw/zinc/50/28/76/572502876.db2.gz	KBBIAAOKBRFEGM-SSDOTTSWSA-N	0	0	190.243	0.359	10	30		ACEERN
C#CCN(C)C(=O)c1ccn(C)c1	307492438	572502878	/nfs/dbraw/zinc/50/28/78/572502878.db2.gz	HDIWQPZPUKCTSI-UHFFFAOYSA-N	0	0	176.219	0.730	10	30		ACEERN
COC(=O)Cc1csc(CC#N)n1	84147538	572502964	/nfs/dbraw/zinc/50/29/64/572502964.db2.gz	QTVZGDAHWOGNJD-UHFFFAOYSA-N	0	0	196.231	0.925	10	30		ACEERN
C#CC(=O)N1C[C@@H](CO)CC[C@@H]1C	307496936	572503081	/nfs/dbraw/zinc/50/30/81/572503081.db2.gz	JUXAQWDYFRVKFM-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
CC(C)[C@H](C)OCCC(=O)ONN	87470868	572503175	/nfs/dbraw/zinc/50/31/75/572503175.db2.gz	KBBIAAOKBRFEGM-ZETCQYMHSA-N	0	0	190.243	0.359	10	30		ACEERN
CN(CC#N)CCCC#N	45050272	572503192	/nfs/dbraw/zinc/50/31/92/572503192.db2.gz	SZUKRZGMONSIHP-UHFFFAOYSA-N	0	0	137.186	0.746	10	30		ACEERN
C#C[C@H](C)N1CCCN1	307495063	572503195	/nfs/dbraw/zinc/50/31/95/572503195.db2.gz	JDULPYKUVQWCIZ-ZETCQYMHSA-N	0	0	124.187	0.218	10	30		ACEERN
CC#C[C@@H](O)[C@@]1(OC)C=C[C@H](OC)O1	307495694	572503248	/nfs/dbraw/zinc/50/32/48/572503248.db2.gz	BQKAHBQWXAELPV-OPRDCNLKSA-N	0	0	198.218	0.272	10	30		ACEERN
CNC=CC(=O)CC(C)(C)O	307777995	572503327	/nfs/dbraw/zinc/50/33/27/572503327.db2.gz	RUTVUYUPBQHOTB-PLNGDYQASA-N	0	0	157.213	0.450	10	30		ACEERN
CCON=C(N)c1ncn(CC)c1N	238272641	572503487	/nfs/dbraw/zinc/50/34/87/572503487.db2.gz	KTOUFMHRGYYJCD-UHFFFAOYSA-N	0	0	197.242	0.142	10	30		ACEERN
CSC1(CNCC#N)CC1	235095517	572503672	/nfs/dbraw/zinc/50/36/72/572503672.db2.gz	LUPXKFAHXDIDNA-UHFFFAOYSA-N	0	0	156.254	0.995	10	30		ACEERN
CC#CCNCc1cn(C)cn1	307426657	572503712	/nfs/dbraw/zinc/50/37/12/572503712.db2.gz	QUJDSQKBVBGXQQ-UHFFFAOYSA-N	0	0	163.224	0.533	10	30		ACEERN
C/C=C/[C@H](C)[C@@H](O)C#CC(=O)OC	307446309	572503781	/nfs/dbraw/zinc/50/37/81/572503781.db2.gz	CYLOEHSLPLKPGB-HXQNXIEXSA-N	0	0	182.219	0.736	10	30		ACEERN
C=C(Cl)CN1CCOC[C@H](O)C1	307453566	572503974	/nfs/dbraw/zinc/50/39/74/572503974.db2.gz	SUPCPWGTAGWALT-MRVPVSSYSA-N	0	0	191.658	0.432	10	30		ACEERN
C#C[C@H](C)N(C)c1ncns1	307442526	572504036	/nfs/dbraw/zinc/50/40/36/572504036.db2.gz	ATXZPQSDOBWHAX-LURJTMIESA-N	0	0	167.237	0.996	10	30		ACEERN
CC[C@@H](C#N)N(C)CC#N	45060083	572504166	/nfs/dbraw/zinc/50/41/66/572504166.db2.gz	UKJJMAGTRVEYQR-ZETCQYMHSA-N	0	0	137.186	0.744	10	30		ACEERN
OCCCC/C=N\CCO	307778711	572504182	/nfs/dbraw/zinc/50/41/82/572504182.db2.gz	BSNMTISAPGYANF-YWEYNIOJSA-N	0	0	145.202	0.212	10	30		ACEERN
Cc1c(C(=O)N(C)CC#N)cnn1C	45049243	572504251	/nfs/dbraw/zinc/50/42/51/572504251.db2.gz	FDFAVUYWKYRZOQ-UHFFFAOYSA-N	0	0	192.222	0.324	10	30		ACEERN
C#CCCCCOC(=O)[C@H](C)O	308044583	572504410	/nfs/dbraw/zinc/50/44/10/572504410.db2.gz	OVKGZFFEJNHQJN-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
CC#CCCN[C@H](C(=O)OC)C1CC1	234545910	572504437	/nfs/dbraw/zinc/50/44/37/572504437.db2.gz	MBNSJCNUMASFHE-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCS(=O)(=O)N[C@@H](C)C1CC1	308044112	572505610	/nfs/dbraw/zinc/50/56/10/572505610.db2.gz	OPBHAXOEWVHPRN-ZETCQYMHSA-N	0	0	187.264	0.338	10	30		ACEERN
CC[C@@H](C=O)O[C@H](C)[C@@H]1CO1	238273193	572504590	/nfs/dbraw/zinc/50/45/90/572504590.db2.gz	USQGQUVEPJPVJS-CSMHCCOUSA-N	0	0	158.197	0.768	10	30		ACEERN
C[C@H](CC#N)NCc1c[nH]cn1	308041973	572504625	/nfs/dbraw/zinc/50/46/25/572504625.db2.gz	NUHDDKBYVGSESU-SSDOTTSWSA-N	0	0	164.212	0.801	10	30		ACEERN
CN(CC#N)[C@H]1CCC[C@@H]1O	45059954	572504774	/nfs/dbraw/zinc/50/47/74/572504774.db2.gz	SBZPUPRPOJKTMR-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
CC[C@@H](O)[C@@H](O)CCCC=O	238275787	572504862	/nfs/dbraw/zinc/50/48/62/572504862.db2.gz	GMBULXFTWUEXKQ-SFYZADRCSA-N	0	0	160.213	0.487	10	30		ACEERN
C=C(COCCO)C(=O)OCC	117250231	572505608	/nfs/dbraw/zinc/50/56/08/572505608.db2.gz	DUUVYFMEHCPBAU-UHFFFAOYSA-N	0	0	174.196	0.115	10	30		ACEERN
CN[C@](C)(C#N)CCOC	45043773	572505024	/nfs/dbraw/zinc/50/50/24/572505024.db2.gz	YBOABIXZMXPKRD-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
N#CC=NC=CN	307782050	572505025	/nfs/dbraw/zinc/50/50/25/572505025.db2.gz	QLHCIGCVIIMWLD-DLKJBIRFSA-N	0	0	95.105	0.011	10	30		ACEERN
C=C[C@H](CO)N[C@H](C)[C@@H](C)C#N	308046779	572515333	/nfs/dbraw/zinc/51/53/33/572515333.db2.gz	PTLKNSNWKHLLDD-DJLDLDEBSA-N	0	0	168.240	0.671	10	30		ACEERN
CC[C@@H](O)[C@@H](O)C/C=C/C(C)=O	238275726	572505174	/nfs/dbraw/zinc/50/51/74/572505174.db2.gz	JIPLPTCTYFGSDW-VJIGKBMESA-N	0	0	172.224	0.654	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@@H]1OCCOCC	238276604	572505179	/nfs/dbraw/zinc/50/51/79/572505179.db2.gz	FXIJGBTUQAFKMU-JGVFFNPUSA-N	0	0	185.223	0.093	10	30		ACEERN
C#CCCC(=O)NCCF	307499975	572505218	/nfs/dbraw/zinc/50/52/18/572505218.db2.gz	TZUSERSZQCGNGA-UHFFFAOYSA-N	0	0	143.161	0.486	10	30		ACEERN
C[C@H](C#N)N(C)CC#N	45060132	572505292	/nfs/dbraw/zinc/50/52/92/572505292.db2.gz	SXEYRICHVMAOOG-ZCFIWIBFSA-N	0	0	123.159	0.354	10	30		ACEERN
C=CCC[NH2+][C@H]1C=CS(=O)(=O)C1	84130499	572505345	/nfs/dbraw/zinc/50/53/45/572505345.db2.gz	XONSSSAXRDAMBB-QMMMGPOBSA-N	0	0	187.264	0.463	10	30		ACEERN
C=CCO[C@H]1[C@H](O)C[C@@H]2OC[C@H]1O2	307400847	572505557	/nfs/dbraw/zinc/50/55/57/572505557.db2.gz	HQKUGOCYPSMFAU-BGZDPUMWSA-N	0	0	186.207	0.064	10	30		ACEERN
C=C1[C@H](CO)CC(C)(C)[C@H]1O	307476762	572505665	/nfs/dbraw/zinc/50/56/65/572505665.db2.gz	HFKCESKCMFSRMZ-YUMQZZPRSA-N	0	0	156.225	0.942	10	30		ACEERN
C#C[C@](CO)(OCC)c1ccccn1	238276772	572505727	/nfs/dbraw/zinc/50/57/27/572505727.db2.gz	ADYPLOHXAYLLJD-LLVKDONJSA-N	0	0	191.230	0.939	10	30		ACEERN
C[N@@H+]1CC[C@@H](CC#N)[C@@H](C(=O)[O-])C1	250643167	572505943	/nfs/dbraw/zinc/50/59/43/572505943.db2.gz	UKRWYEONEGJHNW-SFYZADRCSA-N	0	0	182.223	0.553	10	30		ACEERN
CC[C@@]1(CC=O)C[C@H](CO)OC1=O	238276065	572505944	/nfs/dbraw/zinc/50/59/44/572505944.db2.gz	IWXDKSMVDIDJIE-VXNVDRBHSA-N	0	0	186.207	0.280	10	30		ACEERN
CCCC(=O)C=CN	62715074	572506249	/nfs/dbraw/zinc/50/62/49/572506249.db2.gz	QEGUKQXXTWMZNU-SNAWJCMRSA-N	0	0	113.160	0.828	10	30		ACEERN
CCCCNC(=S)NN=CC#N	308043132	572506256	/nfs/dbraw/zinc/50/62/56/572506256.db2.gz	OGSXTZUOSYLOBO-UHFFFAOYSA-N	0	0	184.268	0.760	10	30		ACEERN
COC(=O)[C@H](C#N)NCC(F)(F)F	84181000	572506258	/nfs/dbraw/zinc/50/62/58/572506258.db2.gz	KMYZQYMBLLMVCF-BYPYZUCNSA-N	0	0	196.128	0.203	10	30		ACEERN
CC[C@@H](C)N[C@H](C#N)C(=O)OC	84181009	572506304	/nfs/dbraw/zinc/50/63/04/572506304.db2.gz	DYQWFGMVOGZTGW-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
C=C(C)[C@]1(O)CCS(=O)(=O)[C@@H]1C	307413207	572506309	/nfs/dbraw/zinc/50/63/09/572506309.db2.gz	IXMPKVOCYFEFPP-HTQZYQBOSA-N	0	0	190.264	0.501	10	30		ACEERN
CON=C(C)CO	307782051	572506311	/nfs/dbraw/zinc/50/63/11/572506311.db2.gz	QLHRZVBDPAMBJG-UHFFFAOYSA-N	0	0	103.121	0.001	10	30		ACEERN
CC[C@H](O)C(C)=NN	307782251	572506532	/nfs/dbraw/zinc/50/65/32/572506532.db2.gz	LTZCLHMUBUUZRC-YFKPBYRVSA-N	0	0	116.164	0.092	10	30		ACEERN
CN(CC#N)CCOC(F)(F)F	84178150	572506598	/nfs/dbraw/zinc/50/65/98/572506598.db2.gz	JFGOCNJYBKBNQH-UHFFFAOYSA-N	0	0	182.145	0.978	10	30		ACEERN
CC[C@H](C)N[C@H](C#N)C(=O)OC	84181011	572506626	/nfs/dbraw/zinc/50/66/26/572506626.db2.gz	DYQWFGMVOGZTGW-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
CC[C@@H](CO)O[C@@H](C)[C@@H]1CO1	238276130	572506648	/nfs/dbraw/zinc/50/66/48/572506648.db2.gz	HWOVNRNNNJTNOK-FXQIFTODSA-N	0	0	160.213	0.561	10	30		ACEERN
C=C[C@H]1NC(=O)[C@@H]1OCCOCC	238276505	572507108	/nfs/dbraw/zinc/50/71/08/572507108.db2.gz	FXIJGBTUQAFKMU-HTQZYQBOSA-N	0	0	185.223	0.093	10	30		ACEERN
CCOC(=O)[C@](C)(C#N)C(C)=O	238277865	572506811	/nfs/dbraw/zinc/50/68/11/572506811.db2.gz	JPFLFCNYCPCUPQ-MRVPVSSYSA-N	0	0	169.180	0.668	10	30		ACEERN
C#CCN1C[C@@H](C)[C@H](C)C1=O	307467462	572506857	/nfs/dbraw/zinc/50/68/57/572506857.db2.gz	KYUAMNZYKLTMBV-SFYZADRCSA-N	0	0	151.209	0.734	10	30		ACEERN
CCCN[C@H](C#N)C(=O)OC	84180695	572506872	/nfs/dbraw/zinc/50/68/72/572506872.db2.gz	NXAUQMBWROKLIP-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)[C@@H](C#N)NCC1CC1	84180971	572506958	/nfs/dbraw/zinc/50/69/58/572506958.db2.gz	AUIRSANYOLLKAQ-SSDOTTSWSA-N	0	0	168.196	0.051	10	30		ACEERN
CCO[C@](C)(C=O)SCCO	238276683	572506990	/nfs/dbraw/zinc/50/69/90/572506990.db2.gz	DLKAMLVDXJVZTA-ZETCQYMHSA-N	0	0	178.253	0.664	10	30		ACEERN
COCC(CC(C)C)=NN	307780750	572507004	/nfs/dbraw/zinc/50/70/04/572507004.db2.gz	KOAHEQVBTSXRKT-UHFFFAOYSA-N	0	0	144.218	0.994	10	30		ACEERN
CCCN(CC#N)CC#N	45092592	572507096	/nfs/dbraw/zinc/50/70/96/572507096.db2.gz	MACIRNCHMFSHHX-UHFFFAOYSA-N	0	0	137.186	0.746	10	30		ACEERN
O=c1cc(C=NCCO)[nH]c(=S)[nH]1	308044325	572507071	/nfs/dbraw/zinc/50/70/71/572507071.db2.gz	FEUAAVYTKLZSOG-YWEYNIOJSA-N	0	0	199.235	0.256	10	30		ACEERN
C[N@@H+]1CC[C@H](CC#N)[C@@H](C(=O)[O-])C1	250643169	572508888	/nfs/dbraw/zinc/50/88/88/572508888.db2.gz	UKRWYEONEGJHNW-YUMQZZPRSA-N	0	0	182.223	0.553	10	30		ACEERN
CCOC(=O)NC[C@H](S)CS	238276531	572507367	/nfs/dbraw/zinc/50/73/67/572507367.db2.gz	KSENUXICCKVGRK-YFKPBYRVSA-N	0	0	195.309	0.961	10	30		ACEERN
CC[C@](C)(C=O)[C@H](O)C(OC)OC	238275885	572507415	/nfs/dbraw/zinc/50/74/15/572507415.db2.gz	DKHNOFLPLGPMJO-VXNVDRBHSA-N	0	0	190.239	0.581	10	30		ACEERN
O=C1C=CC2C=CC1(O)C=C2	196819153	572507497	/nfs/dbraw/zinc/50/74/97/572507497.db2.gz	ZXYGXKDVSHXNIY-UHFFFAOYSA-N	0	0	148.161	0.599	10	30		ACEERN
CCOC(=O)[C@@H]1[C@@H](O)CC[C@H]1C=O	308044166	572507573	/nfs/dbraw/zinc/50/75/73/572507573.db2.gz	DSBNNQNHLSVKKL-FXQIFTODSA-N	0	0	186.207	0.136	10	30		ACEERN
C#CCS(=O)(=O)N[C@H](C)C1CC1	308044109	572507656	/nfs/dbraw/zinc/50/76/56/572507656.db2.gz	OPBHAXOEWVHPRN-SSDOTTSWSA-N	0	0	187.264	0.338	10	30		ACEERN
CC[C@@H](CO)O[C@H](C)[C@@H]1CO1	238276141	572507673	/nfs/dbraw/zinc/50/76/73/572507673.db2.gz	HWOVNRNNNJTNOK-CSMHCCOUSA-N	0	0	160.213	0.561	10	30		ACEERN
C#CCONCCC#CC	307421818	572507741	/nfs/dbraw/zinc/50/77/41/572507741.db2.gz	MTAYHEZZTXCILM-UHFFFAOYSA-N	0	0	137.182	0.554	10	30		ACEERN
C=C(CNC(=O)OCC)OC(C)=O	238273631	572507781	/nfs/dbraw/zinc/50/77/81/572507781.db2.gz	QAUCWOZQWXUAHX-UHFFFAOYSA-N	0	0	187.195	0.809	10	30		ACEERN
C[C@H](CO)CNN=CC1(F)CC1	308043023	572507792	/nfs/dbraw/zinc/50/77/92/572507792.db2.gz	ODSZJAGBBRTLIC-ZETCQYMHSA-N	0	0	174.219	0.692	10	30		ACEERN
CC[C@](C)(C=O)[C@@H](O)C(OC)OC	238275866	572507892	/nfs/dbraw/zinc/50/78/92/572507892.db2.gz	DKHNOFLPLGPMJO-IONNQARKSA-N	0	0	190.239	0.581	10	30		ACEERN
COC(=O)[C@H](C#N)NC1CCCC1	84180980	572507900	/nfs/dbraw/zinc/50/79/00/572507900.db2.gz	XOESQBCNPCOBDY-QMMMGPOBSA-N	0	0	182.223	0.584	10	30		ACEERN
COC(=O)[C@H](C#N)NC1CCCCC1	84180987	572507913	/nfs/dbraw/zinc/50/79/13/572507913.db2.gz	RGCKHWKEPNLUBA-VIFPVBQESA-N	0	0	196.250	0.974	10	30		ACEERN
C#CC[C@@](C)(CC)OC(=O)NC(N)=O	238276022	572507965	/nfs/dbraw/zinc/50/79/65/572507965.db2.gz	BOXCWHMBHWMAIS-SECBINFHSA-N	0	0	198.222	0.983	10	30		ACEERN
CCCN(CC#N)C(N)=O	45092404	572508060	/nfs/dbraw/zinc/50/80/60/572508060.db2.gz	MZGDOYRDKNOYSN-UHFFFAOYSA-N	0	0	141.174	0.301	10	30		ACEERN
CCOC(=O)NC[C@@H](S)CS	238275917	572508067	/nfs/dbraw/zinc/50/80/67/572508067.db2.gz	KSENUXICCKVGRK-RXMQYKEDSA-N	0	0	195.309	0.961	10	30		ACEERN
C#C[C@H](O)C[C@@H]1OC(C)(C)O[C@@H]1C	307423379	572508093	/nfs/dbraw/zinc/50/80/93/572508093.db2.gz	UPNDWMLFIFHXAL-VGMNWLOBSA-N	0	0	184.235	0.911	10	30		ACEERN
CC[C@@H](C)N[C@@H](C#N)C(=O)OC	84181004	572508211	/nfs/dbraw/zinc/50/82/11/572508211.db2.gz	DYQWFGMVOGZTGW-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
COC(=O)[C@@H](C#N)NC1CCCC1	84180978	572508231	/nfs/dbraw/zinc/50/82/31/572508231.db2.gz	XOESQBCNPCOBDY-MRVPVSSYSA-N	0	0	182.223	0.584	10	30		ACEERN
C=C(CN(C)CCC[NH2+]C)C(=O)[O-]	87471997	572508258	/nfs/dbraw/zinc/50/82/58/572508258.db2.gz	GKQHCENJIOLGOT-UHFFFAOYSA-N	0	0	186.255	0.169	10	30		ACEERN
COC(=O)[C@H](C#N)NCC1CC1	84180973	572508301	/nfs/dbraw/zinc/50/83/01/572508301.db2.gz	AUIRSANYOLLKAQ-ZETCQYMHSA-N	0	0	168.196	0.051	10	30		ACEERN
C#CCCC(=O)N1CCC[C@@H](O)[C@H]1C	307499847	572512612	/nfs/dbraw/zinc/51/26/12/572512612.db2.gz	HIVCIAACJQIRSN-NXEZZACHSA-N	0	0	195.262	0.772	10	30		ACEERN
COC(=O)[C@H](C#N)NCC(C)C	84180800	572508416	/nfs/dbraw/zinc/50/84/16/572508416.db2.gz	FPJCFKHVJRHVFE-ZETCQYMHSA-N	0	0	170.212	0.297	10	30		ACEERN
C=C(C)CC(=O)N1CC[C@H](O)C1	307449469	572508525	/nfs/dbraw/zinc/50/85/25/572508525.db2.gz	QZORPPFEKDNXMJ-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C=C[C@H]1CO[C@H](C)C[C@H]1O	307436774	572508554	/nfs/dbraw/zinc/50/85/54/572508554.db2.gz	LOXXGEMFYBFUJV-GJMOJQLCSA-N	0	0	142.198	0.958	10	30		ACEERN
CCOC(=O)[C@@H]1[C@H](O)CC[C@H]1C=O	308044167	572508629	/nfs/dbraw/zinc/50/86/29/572508629.db2.gz	DSBNNQNHLSVKKL-RNJXMRFFSA-N	0	0	186.207	0.136	10	30		ACEERN
C#CC(=O)[C@H](C)NC(=O)OCC	238278352	572508681	/nfs/dbraw/zinc/50/86/81/572508681.db2.gz	HCPNRPFFHLNFIW-LURJTMIESA-N	0	0	169.180	0.323	10	30		ACEERN
C=C(C)[C@@]1(O)CCS(=O)(=O)[C@@H]1C	307413209	572512819	/nfs/dbraw/zinc/51/28/19/572512819.db2.gz	IXMPKVOCYFEFPP-SFYZADRCSA-N	0	0	190.264	0.501	10	30		ACEERN
CC[C@H](C)N[C@@H](C#N)C(=O)OC	84181007	572508827	/nfs/dbraw/zinc/50/88/27/572508827.db2.gz	DYQWFGMVOGZTGW-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
C#CCON[C@@H]1CCCOC1	307401116	572510394	/nfs/dbraw/zinc/51/03/94/572510394.db2.gz	BLQIVYWZBDHOOL-MRVPVSSYSA-N	0	0	155.197	0.320	10	30		ACEERN
C#C[C@@H](C)N(C)c1ncns1	307442529	572509020	/nfs/dbraw/zinc/50/90/20/572509020.db2.gz	ATXZPQSDOBWHAX-ZCFIWIBFSA-N	0	0	167.237	0.996	10	30		ACEERN
COC(=O)[C@@H](C#N)NCC(C)C	84180802	572509021	/nfs/dbraw/zinc/50/90/21/572509021.db2.gz	FPJCFKHVJRHVFE-SSDOTTSWSA-N	0	0	170.212	0.297	10	30		ACEERN
C[C@@H](CO)CNN=CC1(F)CC1	308043022	572509038	/nfs/dbraw/zinc/50/90/38/572509038.db2.gz	ODSZJAGBBRTLIC-SSDOTTSWSA-N	0	0	174.219	0.692	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cn[nH]c1	62777518	572509120	/nfs/dbraw/zinc/50/91/20/572509120.db2.gz	OKLNWHGRTNNLGL-LURJTMIESA-N	0	0	178.195	0.394	10	30		ACEERN
NC(=S)NN=Cc1ccsn1	307783945	572509343	/nfs/dbraw/zinc/50/93/43/572509343.db2.gz	XZCUUNPOJHTDIC-UHFFFAOYSA-N	0	0	186.265	0.310	10	30		ACEERN
COC[C@@](C#N)(NCCCO)C1CC1	87494876	572513058	/nfs/dbraw/zinc/51/30/58/572513058.db2.gz	IMHWTRDENHLOJB-SNVBAGLBSA-N	0	0	198.266	0.277	10	30		ACEERN
C#CCN[C@](C#N)(COC)C(C)C	87494841	572513100	/nfs/dbraw/zinc/51/31/00/572513100.db2.gz	PEVGGHJVKWJMAP-SNVBAGLBSA-N	0	0	180.251	0.774	10	30		ACEERN
C=CCNC(=O)[C@@H]1O[C@H]1CCC	238280097	572509512	/nfs/dbraw/zinc/50/95/12/572509512.db2.gz	BEWJDOYDVPWOIP-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
C[C@@H](C=NO)N(C)Cc1cnccn1	714466018	572509594	/nfs/dbraw/zinc/50/95/94/572509594.db2.gz	HXZOOBZMQYDPLU-QMMMGPOBSA-N	0	0	194.238	0.757	10	30		ACEERN
COC(=O)/C=C/CC[C@@]1(C=O)CO1	308047509	572509686	/nfs/dbraw/zinc/50/96/86/572509686.db2.gz	DLLRTSXATAZNNU-HDMKULJXSA-N	0	0	184.191	0.464	10	30		ACEERN
CCOC(=O)[C@](C)(C#N)[C@@H](O)CC	238277883	572509800	/nfs/dbraw/zinc/50/98/00/572509800.db2.gz	FYMHXPWMIBXXLG-IONNQARKSA-N	0	0	185.223	0.850	10	30		ACEERN
COC(=O)[C@@H](C#N)NC1CCCCC1	84180985	572509811	/nfs/dbraw/zinc/50/98/11/572509811.db2.gz	RGCKHWKEPNLUBA-SECBINFHSA-N	0	0	196.250	0.974	10	30		ACEERN
C#CC(=O)Nc1cc(OC)n(C)n1	307468726	572509859	/nfs/dbraw/zinc/50/98/59/572509859.db2.gz	MMQXXSDITZBQAF-UHFFFAOYSA-N	0	0	179.179	0.000	10	30		ACEERN
CCN(CC)C(=O)N(C)[C@@H](C)C=O	714467681	572511745	/nfs/dbraw/zinc/51/17/45/572511745.db2.gz	NSXGDGGMCFKWHV-QMMMGPOBSA-N	0	0	186.255	0.967	10	30		ACEERN
C#CC[C@@H](N)c1nnc(C#CC)o1	307416607	572510038	/nfs/dbraw/zinc/51/00/38/572510038.db2.gz	NVBCWUCPRTVDLB-SSDOTTSWSA-N	0	0	175.191	0.464	10	30		ACEERN
C=C(C)[C@](C)(C(N)=O)C(=O)OCC	238277915	572510101	/nfs/dbraw/zinc/51/01/01/572510101.db2.gz	OYJRHSZOJKYAQD-SECBINFHSA-N	0	0	185.223	0.617	10	30		ACEERN
CCOC(=O)[C@](C)(C#N)[C@H](O)CC	238277895	572510105	/nfs/dbraw/zinc/51/01/05/572510105.db2.gz	FYMHXPWMIBXXLG-VXNVDRBHSA-N	0	0	185.223	0.850	10	30		ACEERN
CC(C)n1cc(C#CCO)cn1	307424970	572510134	/nfs/dbraw/zinc/51/01/34/572510134.db2.gz	QFLMBAGNUFFCLJ-UHFFFAOYSA-N	0	0	164.208	0.808	10	30		ACEERN
C#CCN(C)C(=O)c1n[nH]cc1C	307486932	572510160	/nfs/dbraw/zinc/51/01/60/572510160.db2.gz	BLZOKZCWICSAKF-UHFFFAOYSA-N	0	0	177.207	0.423	10	30		ACEERN
C#C[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C	307423378	572510188	/nfs/dbraw/zinc/51/01/88/572510188.db2.gz	UPNDWMLFIFHXAL-HRDYMLBCSA-N	0	0	184.235	0.911	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cn[nH]c1	62777519	572510244	/nfs/dbraw/zinc/51/02/44/572510244.db2.gz	OKLNWHGRTNNLGL-ZCFIWIBFSA-N	0	0	178.195	0.394	10	30		ACEERN
COC(=O)/C=C/CC[C@]1(C=O)CO1	308047511	572510339	/nfs/dbraw/zinc/51/03/39/572510339.db2.gz	DLLRTSXATAZNNU-LXOKAJLYSA-N	0	0	184.191	0.464	10	30		ACEERN
C#CCCN1C[C@H](C)S(=O)[C@@H](C)C1	307457937	572510681	/nfs/dbraw/zinc/51/06/81/572510681.db2.gz	GOLWRSCYCKWWSD-UWVGGRQHSA-N	0	0	199.319	0.851	10	30		ACEERN
C#CC(=O)N1C[C@H](CO)CC[C@H]1C	307496937	572510776	/nfs/dbraw/zinc/51/07/76/572510776.db2.gz	JUXAQWDYFRVKFM-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCC(=O)N1C[C@H](O)[C@H](CC)C1	400267620	572510808	/nfs/dbraw/zinc/51/08/08/572510808.db2.gz	BUWLQGYFWVEJSD-BDAKNGLRSA-N	0	0	183.251	0.792	10	30		ACEERN
CCOC(=O)[C@@](C)(C=O)CCC=O	238278502	572510824	/nfs/dbraw/zinc/51/08/24/572510824.db2.gz	ZFBCMNRVTMCMIK-SECBINFHSA-N	0	0	186.207	0.734	10	30		ACEERN
CC[C@@H](O)[C@@]1(OC(C)=O)OC1(C)C	238277928	572510881	/nfs/dbraw/zinc/51/08/81/572510881.db2.gz	IAPUHZVYAGYCQM-VXNVDRBHSA-N	0	0	188.223	0.826	10	30		ACEERN
C=C[C@H]1NC(=O)[C@H]1OCCOCC	238277188	572510891	/nfs/dbraw/zinc/51/08/91/572510891.db2.gz	FXIJGBTUQAFKMU-SFYZADRCSA-N	0	0	185.223	0.093	10	30		ACEERN
CSC1=CC(=O)C(=O)C=C1	196490940	572510931	/nfs/dbraw/zinc/51/09/31/572510931.db2.gz	YILOHWAFRPCIAQ-UHFFFAOYSA-N	0	0	154.190	0.941	10	30		ACEERN
CCOCC[C@H](C=O)C(C)=O	238280050	572510945	/nfs/dbraw/zinc/51/09/45/572510945.db2.gz	ADIOHZMZOZEPPV-MRVPVSSYSA-N	0	0	158.197	0.817	10	30		ACEERN
C=C1O[C@H](C)C[C@@H]1O	307465705	572510982	/nfs/dbraw/zinc/51/09/82/572510982.db2.gz	ADXNQBWVCZIKDZ-XINAWCOVSA-N	0	0	114.144	0.670	10	30		ACEERN
CCn1cc([C@@H]2CC(=O)C=CO2)nn1	714467023	572510991	/nfs/dbraw/zinc/51/09/91/572510991.db2.gz	LSNMJYIWKBNXMK-VIFPVBQESA-N	0	0	193.206	0.842	10	30		ACEERN
CC#CC[C@@H](O)[C@H](C)CO	307404010	572511058	/nfs/dbraw/zinc/51/10/58/572511058.db2.gz	DVCXZSIMVYRYCJ-HTQZYQBOSA-N	0	0	142.198	0.389	10	30		ACEERN
C=C1[C@@H](O)C(C)(C)C[C@H]1CO	307476757	572511091	/nfs/dbraw/zinc/51/10/91/572511091.db2.gz	HFKCESKCMFSRMZ-JGVFFNPUSA-N	0	0	156.225	0.942	10	30		ACEERN
C#C[C@H](O)C[C@@H]1OC(C)(C)O[C@H]1C	307423375	572511115	/nfs/dbraw/zinc/51/11/15/572511115.db2.gz	UPNDWMLFIFHXAL-CIUDSAMLSA-N	0	0	184.235	0.911	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(C)cn1	307451863	572511227	/nfs/dbraw/zinc/51/12/27/572511227.db2.gz	RFFNXSMCCCTWBF-SNVBAGLBSA-N	0	0	175.235	0.918	10	30		ACEERN
CCC[C@H](C)C=NNCC(N)=O	308046299	572511232	/nfs/dbraw/zinc/51/12/32/572511232.db2.gz	PPRAHKAHMIZEPV-ZETCQYMHSA-N	0	0	171.244	0.483	10	30		ACEERN
CCN(CC)C(=O)N(C)[C@H](C)C=O	714467675	572511282	/nfs/dbraw/zinc/51/12/82/572511282.db2.gz	NSXGDGGMCFKWHV-MRVPVSSYSA-N	0	0	186.255	0.967	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@H]1OCCOCC	238277280	572511358	/nfs/dbraw/zinc/51/13/58/572511358.db2.gz	FXIJGBTUQAFKMU-YUMQZZPRSA-N	0	0	185.223	0.093	10	30		ACEERN
C#CCOC(=O)N=C(N)OCC	238278171	572511384	/nfs/dbraw/zinc/51/13/84/572511384.db2.gz	SXLIFFBIXKJXIN-UHFFFAOYSA-N	0	0	170.168	0.317	10	30		ACEERN
C#CCN1C[C@H](C)[C@H](C)C1=O	307467463	572511416	/nfs/dbraw/zinc/51/14/16/572511416.db2.gz	KYUAMNZYKLTMBV-YUMQZZPRSA-N	0	0	151.209	0.734	10	30		ACEERN
CCOC(=O)N[C@@H](C)CC=O	238278632	572511428	/nfs/dbraw/zinc/51/14/28/572511428.db2.gz	PNSBRCDBDDLBTE-LURJTMIESA-N	0	0	159.185	0.710	10	30		ACEERN
C=C(Cl)CN1CCOC[C@@H](O)C1	307453567	572511492	/nfs/dbraw/zinc/51/14/92/572511492.db2.gz	SUPCPWGTAGWALT-QMMMGPOBSA-N	0	0	191.658	0.432	10	30		ACEERN
COC(=O)CCN(C)[C@@H](C)C=O	714467381	572511532	/nfs/dbraw/zinc/51/15/32/572511532.db2.gz	MYXQFHHZXUYFDI-ZETCQYMHSA-N	0	0	173.212	0.069	10	30		ACEERN
C=CC[C@@H]1CC(=O)O[C@@H]1CO	307424646	572511575	/nfs/dbraw/zinc/51/15/75/572511575.db2.gz	OBZUJQSEEZCQSQ-RNFRBKRXSA-N	0	0	156.181	0.487	10	30		ACEERN
CCOCC[C@@H](C=O)C(C)=O	238279202	572513021	/nfs/dbraw/zinc/51/30/21/572513021.db2.gz	ADIOHZMZOZEPPV-QMMMGPOBSA-N	0	0	158.197	0.817	10	30		ACEERN
C#CCC(=O)N(C)[C@@H](C)C(OC)OC	714467471	572511696	/nfs/dbraw/zinc/51/16/96/572511696.db2.gz	NSKFMSQUAAJHNG-QMMMGPOBSA-N	0	0	199.250	0.476	10	30		ACEERN
C=C(CO)COC(C)C	307440337	572511780	/nfs/dbraw/zinc/51/17/80/572511780.db2.gz	XKGRLPHCHZZUMC-UHFFFAOYSA-N	0	0	130.187	0.960	10	30		ACEERN
C#CCNC(=O)Cn1cc(C)c(C)c1	307424473	572511800	/nfs/dbraw/zinc/51/18/00/572511800.db2.gz	NWYGLZGZVLIKKD-UHFFFAOYSA-N	0	0	190.246	0.854	10	30		ACEERN
C=C[C@@H](O)[C@H]1C[C@H]2CCC(=O)N2C1	307452655	572511851	/nfs/dbraw/zinc/51/18/51/572511851.db2.gz	UCCYIFPJJHLJKL-DJLDLDEBSA-N	0	0	181.235	0.544	10	30		ACEERN
CC1(C)C[C@H]1NS(=O)(=O)CC#N	45136925	572511891	/nfs/dbraw/zinc/51/18/91/572511891.db2.gz	QNWCSIHWZRPFQH-ZCFIWIBFSA-N	0	0	188.252	0.228	10	30		ACEERN
C#Cc1c[nH]c([N+](=O)[O-])n1	307435382	572511902	/nfs/dbraw/zinc/51/19/02/572511902.db2.gz	NRRJAGOBQWSMNM-UHFFFAOYSA-N	0	0	137.098	0.299	10	30		ACEERN
C#CCOC(=O)c1oncc1C	307481207	572511958	/nfs/dbraw/zinc/51/19/58/572511958.db2.gz	HJGVXNCPWXUKKJ-UHFFFAOYSA-N	0	0	165.148	0.773	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)[C@@H](CC)C1	400267622	572511963	/nfs/dbraw/zinc/51/19/63/572511963.db2.gz	BUWLQGYFWVEJSD-DTWKUNHWSA-N	0	0	183.251	0.792	10	30		ACEERN
CCC[C@@H](C)C=NNCC(N)=O	308046294	572511988	/nfs/dbraw/zinc/51/19/88/572511988.db2.gz	PPRAHKAHMIZEPV-SSDOTTSWSA-N	0	0	171.244	0.483	10	30		ACEERN
CCOC(=O)CNC=CC(=O)C(C)C	238280220	572513043	/nfs/dbraw/zinc/51/30/43/572513043.db2.gz	CMRNYOGPEWYVKB-AATRIKPKSA-N	0	0	199.250	0.878	10	30		ACEERN
C#CC(=O)N1CC[C@@H](CSC)C1	307481144	572512057	/nfs/dbraw/zinc/51/20/57/572512057.db2.gz	HEDHSVSVALTCSL-MRVPVSSYSA-N	0	0	183.276	0.831	10	30		ACEERN
C=C[C@H](O)[C@H](CC)OC	307408975	572512208	/nfs/dbraw/zinc/51/22/08/572512208.db2.gz	FXKQHGASSQDWTN-BQBZGAKWSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C1[C@H](CO)O[C@H](OCC)[C@@H]1C	307462799	572512298	/nfs/dbraw/zinc/51/22/98/572512298.db2.gz	GJVYVWUHHAFQOH-VGMNWLOBSA-N	0	0	172.224	0.932	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H](O)[C@H]1C)C(=O)[O-]	307427266	572512308	/nfs/dbraw/zinc/51/23/08/572512308.db2.gz	RKJHCLDNLGWRLQ-BDAKNGLRSA-N	0	0	199.250	0.472	10	30		ACEERN
C=CCCN(C)C(N)=O	307417640	572512313	/nfs/dbraw/zinc/51/23/13/572512313.db2.gz	WPJAOZFCOPUSSV-UHFFFAOYSA-N	0	0	128.175	0.573	10	30		ACEERN
C#CCCCN1C2COCC1COC2	307449895	572512574	/nfs/dbraw/zinc/51/25/74/572512574.db2.gz	NPQZVVXUFYUZRN-UHFFFAOYSA-N	0	0	195.262	0.499	10	30		ACEERN
C=C1C=CC[C@@H](O)C[C@H]1O	307472859	572512395	/nfs/dbraw/zinc/51/23/95/572512395.db2.gz	QXNDCCWCKFQPSM-HTQZYQBOSA-N	0	0	140.182	0.614	10	30		ACEERN
C=CCNC(=O)[C@@H]1CC[C@H](O)C1	307426363	572512447	/nfs/dbraw/zinc/51/24/47/572512447.db2.gz	PMDZMAWYJGKIDW-SFYZADRCSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CCOc1cc(C#N)cnn1	307495895	572512481	/nfs/dbraw/zinc/51/24/81/572512481.db2.gz	JQSBNMOETZLJSN-UHFFFAOYSA-N	0	0	161.164	0.913	10	30		ACEERN
C/C=C/C#CC#CC#CC#CC=O	307452825	572512503	/nfs/dbraw/zinc/51/25/03/572512503.db2.gz	XNSGJUNHBVHUTQ-NSCUHMNNSA-N	0	0	166.179	0.775	10	30		ACEERN
C#CC[C@]1(O)CC[C@H](O)CC1	307464645	572512561	/nfs/dbraw/zinc/51/25/61/572512561.db2.gz	HFMGLJCMMZEOJJ-KYZUINATSA-N	0	0	154.209	0.676	10	30		ACEERN
C=C1C[C@@H](O)[C@H](O)CC1=C	307459749	572512617	/nfs/dbraw/zinc/51/26/17/572512617.db2.gz	DRMSACVAPWNGCZ-HTQZYQBOSA-N	0	0	140.182	0.614	10	30		ACEERN
O=C1C=CC(SCCO)=CC1=O	196490975	572512643	/nfs/dbraw/zinc/51/26/43/572512643.db2.gz	WITNZDKWJHITKG-UHFFFAOYSA-N	0	0	184.216	0.304	10	30		ACEERN
CCOC(=O)CNC=CC(=O)CC	238280246	572512652	/nfs/dbraw/zinc/51/26/52/572512652.db2.gz	FPKKCBFKNSAWJZ-AATRIKPKSA-N	0	0	185.223	0.632	10	30		ACEERN
Cc1nsc(-c2noc(C#N)n2)n1	74267837	572512724	/nfs/dbraw/zinc/51/27/24/572512724.db2.gz	XVIMNFPPGIEDQD-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)[C@H](CC)C1	400267626	572512838	/nfs/dbraw/zinc/51/28/38/572512838.db2.gz	BUWLQGYFWVEJSD-RKDXNWHRSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(C)[C@@]1(O)CCS(=O)(=O)[C@H]1C	307413210	572512866	/nfs/dbraw/zinc/51/28/66/572512866.db2.gz	IXMPKVOCYFEFPP-YUMQZZPRSA-N	0	0	190.264	0.501	10	30		ACEERN
C#C[C@]1(O)CCN(C(=O)/C=C/C)C1	307426427	572513063	/nfs/dbraw/zinc/51/30/63/572513063.db2.gz	PRTFDEFTXOEIKF-GFAPAMAISA-N	0	0	179.219	0.159	10	30		ACEERN
CO[C@H]([C@@H](C)O)[C@](C)(CC=O)OC	308045745	572513067	/nfs/dbraw/zinc/51/30/67/572513067.db2.gz	GPGYJMAFIMXINW-HLTSFMKQSA-N	0	0	190.239	0.376	10	30		ACEERN
CC(=O)Nc1nccc(C=NO)n1	308045152	572513072	/nfs/dbraw/zinc/51/30/72/572513072.db2.gz	FTAFYYNGXLLSKJ-UHFFFAOYSA-N	0	0	180.167	0.243	10	30		ACEERN
CO[C@H]([C@H](C)O)[C@](C)(CC=O)OC	308045746	572513141	/nfs/dbraw/zinc/51/31/41/572513141.db2.gz	GPGYJMAFIMXINW-YIZRAAEISA-N	0	0	190.239	0.376	10	30		ACEERN
C=C[C@@H](O)[C@H]1C[C@H]2C=C[C@@H]1O2	307402184	572513149	/nfs/dbraw/zinc/51/31/49/572513149.db2.gz	DPDFHADBLPBEBW-BGZDPUMWSA-N	0	0	152.193	0.877	10	30		ACEERN
C=CCC(=O)N1C[C@H](CC)[C@@H](O)C1	400267624	572513173	/nfs/dbraw/zinc/51/31/73/572513173.db2.gz	BUWLQGYFWVEJSD-IUCAKERBSA-N	0	0	183.251	0.792	10	30		ACEERN
C#CCC(=O)N(C)[C@H](C)C(OC)OC	714467469	572513324	/nfs/dbraw/zinc/51/33/24/572513324.db2.gz	NSKFMSQUAAJHNG-MRVPVSSYSA-N	0	0	199.250	0.476	10	30		ACEERN
C#CC[N@@H+](C)[C@@H]1CC[C@H]1C(=O)[O-]	307432894	572513336	/nfs/dbraw/zinc/51/33/36/572513336.db2.gz	IZVOHGJVDFMIKR-HTQZYQBOSA-N	0	0	167.208	0.415	10	30		ACEERN
COCCN[C@@](C#N)(COC)C1CC1	87494852	572513340	/nfs/dbraw/zinc/51/33/40/572513340.db2.gz	IDZLPJUXXABIIH-JTQLQIEISA-N	0	0	198.266	0.541	10	30		ACEERN
Nc1ccccc1OCC#CCO	196491318	572513431	/nfs/dbraw/zinc/51/34/31/572513431.db2.gz	QXGVYONNROFQNQ-UHFFFAOYSA-N	0	0	177.203	0.643	10	30		ACEERN
CN1C=CC=CC(=O)C1	196486852	572513436	/nfs/dbraw/zinc/51/34/36/572513436.db2.gz	LTANNPUVXNXEFX-UHFFFAOYSA-N	0	0	123.155	0.571	10	30		ACEERN
C=C(Br)CN[S@@](C)=O	307458414	572513467	/nfs/dbraw/zinc/51/34/67/572513467.db2.gz	DXPVAUDJSICVJG-MRVPVSSYSA-N	0	0	198.085	0.778	10	30		ACEERN
C#CC(=O)N(C)c1cccnc1	307439177	572513473	/nfs/dbraw/zinc/51/34/73/572513473.db2.gz	WPDDKOCIRIBIOD-UHFFFAOYSA-N	0	0	160.176	0.678	10	30		ACEERN
COC[C@](C#N)(NCCCO)C1CC1	87494874	572513495	/nfs/dbraw/zinc/51/34/95/572513495.db2.gz	IMHWTRDENHLOJB-JTQLQIEISA-N	0	0	198.266	0.277	10	30		ACEERN
C=CCNC(=O)[C@H]1O[C@H]1CCC	238279665	572513505	/nfs/dbraw/zinc/51/35/05/572513505.db2.gz	BEWJDOYDVPWOIP-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
Cc1nnc(-c2nsc(C#N)n2)o1	74267846	572513556	/nfs/dbraw/zinc/51/35/56/572513556.db2.gz	UTZZZHWQYGDMOY-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
COC(=O)CCN(C)[C@H](C)C=O	714467379	572513558	/nfs/dbraw/zinc/51/35/58/572513558.db2.gz	MYXQFHHZXUYFDI-SSDOTTSWSA-N	0	0	173.212	0.069	10	30		ACEERN
C=C[C@H](C)NC(=O)c1ccno1	307441631	572513636	/nfs/dbraw/zinc/51/36/36/572513636.db2.gz	ASBVDPYTWNTPIY-LURJTMIESA-N	0	0	166.180	0.979	10	30		ACEERN
C[C@@H](C=O)N(C)C(=O)NC1CCC1	714468231	572513710	/nfs/dbraw/zinc/51/37/10/572513710.db2.gz	QZZOIZGVWGSSMC-ZETCQYMHSA-N	0	0	184.239	0.768	10	30		ACEERN
C[C@H](C=O)N(C)C(=O)NC1CCC1	714468230	572513727	/nfs/dbraw/zinc/51/37/27/572513727.db2.gz	QZZOIZGVWGSSMC-SSDOTTSWSA-N	0	0	184.239	0.768	10	30		ACEERN
Cc1noc(-c2nsc(C#N)n2)n1	74267844	572513873	/nfs/dbraw/zinc/51/38/73/572513873.db2.gz	YVDLSGVSQFZGMN-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
CSc1cc([C@@H](C#N)CO)ncn1	235105858	572513886	/nfs/dbraw/zinc/51/38/86/572513886.db2.gz	OBBWYRWIOLSDMP-LURJTMIESA-N	0	0	195.247	0.798	10	30		ACEERN
COC(=O)[C@@H](CC=O)c1ccncc1	74267821	572513992	/nfs/dbraw/zinc/51/39/92/572513992.db2.gz	CVFCZFDNIFFDML-VIFPVBQESA-N	0	0	193.202	0.927	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](O)C[C@@H]1C	307433435	572514039	/nfs/dbraw/zinc/51/40/39/572514039.db2.gz	JFZHVYSSJKAFEY-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
CC1(C)C[C@@H]1NCC#N	45119906	572514054	/nfs/dbraw/zinc/51/40/54/572514054.db2.gz	RNKCTAPILIVWEV-LURJTMIESA-N	0	0	124.187	0.898	10	30		ACEERN
C=CCNC(=O)Nc1ncccc1N	307420142	572515635	/nfs/dbraw/zinc/51/56/35/572515635.db2.gz	NFKDWFXPPFELTO-UHFFFAOYSA-N	0	0	192.222	0.971	10	30		ACEERN
C=C[C@@H](C)NC(=O)CN1CCC1	308051886	572514105	/nfs/dbraw/zinc/51/41/05/572514105.db2.gz	SKBGQLMRSNMSFP-MRVPVSSYSA-N	0	0	168.240	0.383	10	30		ACEERN
Cc1nsnc1-c1noc(C#N)n1	74267839	572514164	/nfs/dbraw/zinc/51/41/64/572514164.db2.gz	RHHAITVIEYPGSN-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
CCOCC[C@@](C)(O)C#CCO	238279789	572514184	/nfs/dbraw/zinc/51/41/84/572514184.db2.gz	YPGYFNKOTKORJX-VIFPVBQESA-N	0	0	172.224	0.160	10	30		ACEERN
O=CNC1C(=O)CCCC1=O	196489286	572514273	/nfs/dbraw/zinc/51/42/73/572514273.db2.gz	DMQVFTYCMWJUNB-UHFFFAOYSA-N	0	0	155.153	0.255	10	30		ACEERN
CCC(C)(C)C=NNCC(N)=O	308051838	572514297	/nfs/dbraw/zinc/51/42/97/572514297.db2.gz	SJPFCPBLPAGBRZ-UHFFFAOYSA-N	0	0	171.244	0.483	10	30		ACEERN
CC#CC(=O)N1CC[C@H](O)C[C@H]1C	307433432	572514309	/nfs/dbraw/zinc/51/43/09/572514309.db2.gz	JFZHVYSSJKAFEY-BDAKNGLRSA-N	0	0	181.235	0.382	10	30		ACEERN
CCOC(=O)NC(=O)C=CC(C)=O	308047265	572514328	/nfs/dbraw/zinc/51/43/28/572514328.db2.gz	HPJSDMPXOSOWMN-SNAWJCMRSA-N	0	0	185.179	0.404	10	30		ACEERN
C[C@@H](CC#N)N(C)CC#N	62801012	572514336	/nfs/dbraw/zinc/51/43/36/572514336.db2.gz	AVWKOFBHACUENJ-ZETCQYMHSA-N	0	0	137.186	0.744	10	30		ACEERN
CCCCC[C@H](O)[C@H]1O[C@H]1CO	308047210	572514360	/nfs/dbraw/zinc/51/43/60/572514360.db2.gz	PZNFHOQCGYTVDS-XHNCKOQMSA-N	0	0	174.240	0.687	10	30		ACEERN
C#CCN[C@](C#N)(COC)C1CC1	87494845	572514388	/nfs/dbraw/zinc/51/43/88/572514388.db2.gz	PMMNJAXQNFSMJU-SNVBAGLBSA-N	0	0	178.235	0.528	10	30		ACEERN
C=C[C@H](O)[C@H]1C[C@H]2C=C[C@@H]1O2	307402202	572514493	/nfs/dbraw/zinc/51/44/93/572514493.db2.gz	DPDFHADBLPBEBW-HXFLIBJXSA-N	0	0	152.193	0.877	10	30		ACEERN
CCN(CC#N)C(=O)C1COC1	308051698	572514503	/nfs/dbraw/zinc/51/45/03/572514503.db2.gz	SIYCKFKRNBPLQU-UHFFFAOYSA-N	0	0	168.196	0.005	10	30		ACEERN
C=CC[C@]1(C)C[C@@H](O)[C@@H](CO)O1	307412380	572514548	/nfs/dbraw/zinc/51/45/48/572514548.db2.gz	RBYAWUUPXXLXRN-IWSPIJDZSA-N	0	0	172.224	0.463	10	30		ACEERN
C#CCCC(=O)NC[C@@H](C)C#N	308051402	572514646	/nfs/dbraw/zinc/51/46/46/572514646.db2.gz	SFIJCBHDOANYSU-QMMMGPOBSA-N	0	0	164.208	0.676	10	30		ACEERN
N#CCS(=O)(=O)C1CCCC1	62829960	572514702	/nfs/dbraw/zinc/51/47/02/572514702.db2.gz	ONZWTQHALZXJHC-UHFFFAOYSA-N	0	0	173.237	0.867	10	30		ACEERN
C=CCC(=O)[C@H]1NCCO[C@H]1C	307431923	572514719	/nfs/dbraw/zinc/51/47/19/572514719.db2.gz	LZEWUUSCSGUTQR-CBAPKCEASA-N	0	0	169.224	0.509	10	30		ACEERN
C#CCON[C@@H]1COCC1(C)C	307414092	572515231	/nfs/dbraw/zinc/51/52/31/572515231.db2.gz	VKXOLBPZSPOGML-MRVPVSSYSA-N	0	0	169.224	0.566	10	30		ACEERN
COCCN[C@](C#N)(COC)C1CC1	87494851	572514824	/nfs/dbraw/zinc/51/48/24/572514824.db2.gz	IDZLPJUXXABIIH-SNVBAGLBSA-N	0	0	198.266	0.541	10	30		ACEERN
C#CCON=c1ccc(C(N)=O)c[nH]1	307427006	572514825	/nfs/dbraw/zinc/51/48/25/572514825.db2.gz	QDCDAXYBJYBFJY-UHFFFAOYSA-N	0	0	191.190	0.157	10	30		ACEERN
C1CC(OCC[C@H]2CO2)CCO1	308046622	572514892	/nfs/dbraw/zinc/51/48/92/572514892.db2.gz	PSCMOOPASDTMSK-VIFPVBQESA-N	0	0	172.224	0.971	10	30		ACEERN
COC(=O)/C(=C\C(C)(C)C=O)OC	308046787	572514930	/nfs/dbraw/zinc/51/49/30/572514930.db2.gz	GXBGTQJSHUCHDF-FNORWQNLSA-N	0	0	186.207	0.915	10	30		ACEERN
C=CCC(=O)[C@@H]1NCCO[C@H]1C	307431928	572514943	/nfs/dbraw/zinc/51/49/43/572514943.db2.gz	LZEWUUSCSGUTQR-IONNQARKSA-N	0	0	169.224	0.509	10	30		ACEERN
C#CC(=O)NC(C)(C)C(C)(C)CO	307472127	572514965	/nfs/dbraw/zinc/51/49/65/572514965.db2.gz	AGYKATWYZHYIIU-UHFFFAOYSA-N	0	0	183.251	0.533	10	30		ACEERN
OCC#CC1=C[C@H]2CC[C@@H](C1)O2	307473923	572515003	/nfs/dbraw/zinc/51/50/03/572515003.db2.gz	RWRUQQZFSMXVKE-ZJUUUORDSA-N	0	0	164.204	0.860	10	30		ACEERN
CC(=O)O[C@@H]1C[C@@H](C=O)C[C@H]1C=O	308051143	572515081	/nfs/dbraw/zinc/51/50/81/572515081.db2.gz	HFVLJMWSJIJYBY-XHNCKOQMSA-N	0	0	184.191	0.342	10	30		ACEERN
C[C@@H](C(=O)N[C@H]1CC1(C)C)/C(N)=N/O	45140450	572515085	/nfs/dbraw/zinc/51/50/85/572515085.db2.gz	YKSKVXHDXGMLRP-RITPCOANSA-N	0	0	199.254	0.284	10	30		ACEERN
C[C@H](C(=O)N[C@H]1CC1(C)C)/C(N)=N/O	45140448	572515104	/nfs/dbraw/zinc/51/51/04/572515104.db2.gz	YKSKVXHDXGMLRP-WDSKDSINSA-N	0	0	199.254	0.284	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@H](C=C)[C@H]1O	308047342	572515163	/nfs/dbraw/zinc/51/51/63/572515163.db2.gz	CHKLHWJQOVUILY-HRDYMLBCSA-N	0	0	181.235	0.614	10	30		ACEERN
C=CC[NH2+][C@@H](CC)C[P@@](=O)([O-])O	238279646	572515245	/nfs/dbraw/zinc/51/52/45/572515245.db2.gz	BDXIYTDVOIJECV-ZETCQYMHSA-N	0	0	193.183	0.718	10	30		ACEERN
CSc1cc([C@H](C#N)CO)ncn1	235105663	572515259	/nfs/dbraw/zinc/51/52/59/572515259.db2.gz	OBBWYRWIOLSDMP-ZCFIWIBFSA-N	0	0	195.247	0.798	10	30		ACEERN
Cc1nonc1-c1nsc(C#N)n1	74267848	572515309	/nfs/dbraw/zinc/51/53/09/572515309.db2.gz	GYHJBKSWWUMYLG-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
C#CCC(=O)N1C[C@H](CC)[C@@H](O)C1	307493073	572515316	/nfs/dbraw/zinc/51/53/16/572515316.db2.gz	IATPMSDYYWHCGX-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
N#CCNC(=O)c1ccc(F)cc1N	62823228	572515319	/nfs/dbraw/zinc/51/53/19/572515319.db2.gz	UFWQCFUEWOWONF-UHFFFAOYSA-N	0	0	193.181	0.661	10	30		ACEERN
CC[C@@H](O)[C@H](O)CCCC=O	238279649	572515393	/nfs/dbraw/zinc/51/53/93/572515393.db2.gz	GMBULXFTWUEXKQ-HTQZYQBOSA-N	0	0	160.213	0.487	10	30		ACEERN
CCCCC[C@H](O)[C@H]1O[C@@H]1CO	308047207	572515432	/nfs/dbraw/zinc/51/54/32/572515432.db2.gz	PZNFHOQCGYTVDS-DJLDLDEBSA-N	0	0	174.240	0.687	10	30		ACEERN
C[C@H](CC#N)N(C)CC#N	62801013	572515435	/nfs/dbraw/zinc/51/54/35/572515435.db2.gz	AVWKOFBHACUENJ-SSDOTTSWSA-N	0	0	137.186	0.744	10	30		ACEERN
C=C[C@H](CO)N[C@@H](C)[C@@H](C)C#N	308046791	572515449	/nfs/dbraw/zinc/51/54/49/572515449.db2.gz	PTLKNSNWKHLLDD-XHNCKOQMSA-N	0	0	168.240	0.671	10	30		ACEERN
C=CC[C@@H]1C[C@H](CO)N(C)O1	307426368	572515504	/nfs/dbraw/zinc/51/55/04/572515504.db2.gz	PMNSNPNWXHLNRM-HTQZYQBOSA-N	0	0	157.213	0.559	10	30		ACEERN
C#CCN[C@@](C#N)(COC)C(C)C	87494838	572515529	/nfs/dbraw/zinc/51/55/29/572515529.db2.gz	PEVGGHJVKWJMAP-JTQLQIEISA-N	0	0	180.251	0.774	10	30		ACEERN
C=C(C[N@H+]1CCC[C@@H](O)[C@H]1C)C(=O)[O-]	307427269	572515586	/nfs/dbraw/zinc/51/55/86/572515586.db2.gz	RKJHCLDNLGWRLQ-RKDXNWHRSA-N	0	0	199.250	0.472	10	30		ACEERN
Cc1nc(-c2nsc(C#N)n2)no1	74267842	572515647	/nfs/dbraw/zinc/51/56/47/572515647.db2.gz	YVSPTGNKTCXUKF-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
CCC(C)=NOCC(=O)N(C)C	308051329	572515744	/nfs/dbraw/zinc/51/57/44/572515744.db2.gz	SECSVJGIZBZJDS-UHFFFAOYSA-N	0	0	172.228	0.877	10	30		ACEERN
C=C(Cl)CN[C@H]1CC(=O)N(C)C1	307414413	572515749	/nfs/dbraw/zinc/51/57/49/572515749.db2.gz	JRMSKMXWQWXBKG-ZETCQYMHSA-N	0	0	188.658	0.559	10	30		ACEERN
C=CC[NH2+][C@@](COC)(C(=O)[O-])C1CC1	87495067	572515773	/nfs/dbraw/zinc/51/57/73/572515773.db2.gz	KQYOHGPWCIKJKO-SNVBAGLBSA-N	0	0	199.250	0.642	10	30		ACEERN
C=C[C@H](CO)N[C@@H](C)[C@H](C)C#N	308046783	572516011	/nfs/dbraw/zinc/51/60/11/572516011.db2.gz	PTLKNSNWKHLLDD-HRDYMLBCSA-N	0	0	168.240	0.671	10	30		ACEERN
C#CCON[C@H]1CCC[C@H]1O	307406062	572516066	/nfs/dbraw/zinc/51/60/66/572516066.db2.gz	DDGIPYNEEOFLAD-JGVFFNPUSA-N	0	0	155.197	0.054	10	30		ACEERN
C#CC(=O)NCC1(C(F)F)CC1	307400440	572516100	/nfs/dbraw/zinc/51/61/00/572516100.db2.gz	HIGFPQBJLHZBKL-UHFFFAOYSA-N	0	0	173.162	0.781	10	30		ACEERN
CC(=O)O[C@@H]1C[C@H](C=O)C[C@H]1C=O	308051142	572516163	/nfs/dbraw/zinc/51/61/63/572516163.db2.gz	HFVLJMWSJIJYBY-HRDYMLBCSA-N	0	0	184.191	0.342	10	30		ACEERN
COC[C@](C#N)(NCCO)C(C)C	87494863	572516262	/nfs/dbraw/zinc/51/62/62/572516262.db2.gz	OGXMTBBLSKIRRJ-VIFPVBQESA-N	0	0	186.255	0.133	10	30		ACEERN
C#CCN[C@@](C#N)(COC)C1CC1	87494843	572516264	/nfs/dbraw/zinc/51/62/64/572516264.db2.gz	PMMNJAXQNFSMJU-JTQLQIEISA-N	0	0	178.235	0.528	10	30		ACEERN
C#CCCC(=O)NC[C@H](C)C#N	308051397	572516268	/nfs/dbraw/zinc/51/62/68/572516268.db2.gz	SFIJCBHDOANYSU-MRVPVSSYSA-N	0	0	164.208	0.676	10	30		ACEERN
CCCCC[C@H](O)[C@@H]1O[C@H]1CO	308047206	572516302	/nfs/dbraw/zinc/51/63/02/572516302.db2.gz	PZNFHOQCGYTVDS-CIUDSAMLSA-N	0	0	174.240	0.687	10	30		ACEERN
Cc1nc(-c2noc(C#N)n2)ns1	74267841	572516356	/nfs/dbraw/zinc/51/63/56/572516356.db2.gz	VNAWGRQUHGVBSN-UHFFFAOYSA-N	0	0	193.191	0.768	10	30		ACEERN
OCC#C[C@@H]1CCCC[C@@H]1O	307481730	572516414	/nfs/dbraw/zinc/51/64/14/572516414.db2.gz	YMJOVCMFRMMHAB-IUCAKERBSA-N	0	0	154.209	0.533	10	30		ACEERN
COC(=O)[C@H](CC=O)c1ccncc1	74267823	572516537	/nfs/dbraw/zinc/51/65/37/572516537.db2.gz	CVFCZFDNIFFDML-SECBINFHSA-N	0	0	193.202	0.927	10	30		ACEERN
C1CC(OCC[C@@H]2CO2)CCO1	308046618	572516539	/nfs/dbraw/zinc/51/65/39/572516539.db2.gz	PSCMOOPASDTMSK-SECBINFHSA-N	0	0	172.224	0.971	10	30		ACEERN
CCO[C@H](C)C1=CC(=O)[C@H](CO)C1	238279952	572516540	/nfs/dbraw/zinc/51/65/40/572516540.db2.gz	DOFQXKOJDDWZCU-APPZFPTMSA-N	0	0	184.235	0.919	10	30		ACEERN
C=C1CCCN(CC(=O)OCC)C1=O	238280615	572516548	/nfs/dbraw/zinc/51/65/48/572516548.db2.gz	XDSUCJAJZIKASP-UHFFFAOYSA-N	0	0	197.234	0.728	10	30		ACEERN
C[C@@]1(C#C[C@](C)(O)C2CC2)O[C@H]1CO	307483562	572516554	/nfs/dbraw/zinc/51/65/54/572516554.db2.gz	HNBVJZIQALKIRH-DCAQKATOSA-N	0	0	196.246	0.301	10	30		ACEERN
COC[C@@](C#N)(NCCO)C(C)C	87494864	572516573	/nfs/dbraw/zinc/51/65/73/572516573.db2.gz	OGXMTBBLSKIRRJ-SECBINFHSA-N	0	0	186.255	0.133	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@H]1CC	307458030	572516634	/nfs/dbraw/zinc/51/66/34/572516634.db2.gz	AAMYDCBOLQPISY-SFYZADRCSA-N	0	0	182.292	0.882	10	30		ACEERN
CCOC(=O)C#CCC(C)(C)CO	238282550	572516696	/nfs/dbraw/zinc/51/66/96/572516696.db2.gz	OJWMTTQVIFUOHW-UHFFFAOYSA-N	0	0	184.235	0.962	10	30		ACEERN
CCOC(=O)N[C@@]1(C=O)C[C@@H]1F	238283564	572516701	/nfs/dbraw/zinc/51/67/01/572516701.db2.gz	VIIGHAXAHNGZHV-CAHLUQPWSA-N	0	0	175.159	0.412	10	30		ACEERN
C=C[C@H](C)NC(=O)CN1CCC1	308051895	572516807	/nfs/dbraw/zinc/51/68/07/572516807.db2.gz	SKBGQLMRSNMSFP-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C#CC[C@@]1(O)COC(C)(C)C1	307462745	572516823	/nfs/dbraw/zinc/51/68/23/572516823.db2.gz	IGHKTOBWGLYZEZ-VIFPVBQESA-N	0	0	154.209	0.940	10	30		ACEERN
C=CCc1cnn(C)n1	307432751	572516910	/nfs/dbraw/zinc/51/69/10/572516910.db2.gz	JHTUOZNPBPAWQP-UHFFFAOYSA-N	0	0	123.159	0.544	10	30		ACEERN
C#C[C@](C)(CC)N1CCC(=O)CC1=O	307462673	572516878	/nfs/dbraw/zinc/51/68/78/572516878.db2.gz	DXHHZLDDKUZIIJ-LLVKDONJSA-N	0	0	193.246	0.980	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]1[NH2+]CCC[C@H]1C	307492225	572516893	/nfs/dbraw/zinc/51/68/93/572516893.db2.gz	ZDJXXJJVALDZBN-BDAKNGLRSA-N	0	0	196.250	0.056	10	30		ACEERN
CCCCC[C@H](O)[C@@H]1O[C@@H]1CO	308047215	572516935	/nfs/dbraw/zinc/51/69/35/572516935.db2.gz	PZNFHOQCGYTVDS-YIZRAAEISA-N	0	0	174.240	0.687	10	30		ACEERN
C#C[C@@](C)(CC)N1C(=O)CCC1=O	307447111	572516943	/nfs/dbraw/zinc/51/69/43/572516943.db2.gz	PTKZXRIKPFYWPH-JTQLQIEISA-N	0	0	179.219	0.937	10	30		ACEERN
C#CCCN[S@@](=O)C(C)C	307411541	572516957	/nfs/dbraw/zinc/51/69/57/572516957.db2.gz	HPIGSVJAERVGHQ-JTQLQIEISA-N	0	0	159.254	0.671	10	30		ACEERN
CCOC(=O)C#CCOCCC=O	238283074	572516966	/nfs/dbraw/zinc/51/69/66/572516966.db2.gz	TZPAJZHMNLSKCX-UHFFFAOYSA-N	0	0	184.191	0.159	10	30		ACEERN
C=CC[C@](C#N)(NC=O)C(=O)OCC	238282702	572517010	/nfs/dbraw/zinc/51/70/10/572517010.db2.gz	IELHNKCGVWPSJI-SECBINFHSA-N	0	0	196.206	0.134	10	30		ACEERN
C=CCN1C(=O)[C@@H](CC)[C@H]1C=O	238283022	572517013	/nfs/dbraw/zinc/51/70/13/572517013.db2.gz	XVPGVACZANQHPB-JGVFFNPUSA-N	0	0	167.208	0.608	10	30		ACEERN
C=C[C@H](O)CCC#CC(=O)OCC	238282892	572517096	/nfs/dbraw/zinc/51/70/96/572517096.db2.gz	HCMJWTGKQURRIH-VIFPVBQESA-N	0	0	182.219	0.880	10	30		ACEERN
C=C[C@@H](O)CCC#CC(=O)OCC	238282947	572517143	/nfs/dbraw/zinc/51/71/43/572517143.db2.gz	HCMJWTGKQURRIH-SECBINFHSA-N	0	0	182.219	0.880	10	30		ACEERN
CCO[C@H](OC)O[C@@H](C)CC=O	238291871	572528076	/nfs/dbraw/zinc/52/80/76/572528076.db2.gz	AEGAHONCRQBHQV-YUMQZZPRSA-N	0	0	176.212	0.947	10	30		ACEERN
CCOC(=O)[C@](C#N)(CC)NC(C)=O	238282495	572517186	/nfs/dbraw/zinc/51/71/86/572517186.db2.gz	COCHZUKPLKGRHC-SECBINFHSA-N	0	0	198.222	0.358	10	30		ACEERN
C#CCC[NH2+]Cc1cc(C)nn1C	84244631	572517347	/nfs/dbraw/zinc/51/73/47/572517347.db2.gz	DEUMXLYKFNCIAC-UHFFFAOYSA-N	0	0	177.251	0.841	10	30		ACEERN
CCO[C@H](C)C1=CC(=O)[C@@H](CO)C1	238279940	572517420	/nfs/dbraw/zinc/51/74/20/572517420.db2.gz	DOFQXKOJDDWZCU-VXNVDRBHSA-N	0	0	184.235	0.919	10	30		ACEERN
CCOC(=O)[C@@](F)(C=O)CC	238282993	572517550	/nfs/dbraw/zinc/51/75/50/572517550.db2.gz	QCIGXMPZPXXUJG-ZETCQYMHSA-N	0	0	162.160	0.867	10	30		ACEERN
C[C@H]1C[C@@H](C)N1C(=O)CCC=O	308049525	572517565	/nfs/dbraw/zinc/51/75/65/572517565.db2.gz	RIZMZTRLCCZXIK-OCAPTIKFSA-N	0	0	169.224	0.975	10	30		ACEERN
COC(C)(C)C=NN1CCNC1=O	308050264	572519399	/nfs/dbraw/zinc/51/93/99/572519399.db2.gz	KNXFKMSHPIMYCY-UHFFFAOYSA-N	0	0	185.227	0.422	10	30		ACEERN
C[C@H]1C[C@H](C)N1C(=O)CCC=O	308049530	572517652	/nfs/dbraw/zinc/51/76/52/572517652.db2.gz	RIZMZTRLCCZXIK-YUMQZZPRSA-N	0	0	169.224	0.975	10	30		ACEERN
C#CCCC(=O)N1CCSCC1	307459629	572517785	/nfs/dbraw/zinc/51/77/85/572517785.db2.gz	AVBOFLMVJBKEBV-UHFFFAOYSA-N	0	0	183.276	0.975	10	30		ACEERN
CC[C@]1(C)OC(=N)C=C1NCCO	256001852	572517836	/nfs/dbraw/zinc/51/78/36/572517836.db2.gz	SNPCZJXEUAVTTB-MKVDPYIPSA-N	0	0	184.239	0.419	10	30		ACEERN
Cc1nc(SC[C@](C)(N)C#N)n[nH]1	45220701	572517933	/nfs/dbraw/zinc/51/79/33/572517933.db2.gz	NMCDLPXAVNCQSX-SSDOTTSWSA-N	0	0	197.267	0.446	10	30		ACEERN
CCOC(=O)/C=C/C#C[C@@H](O)CC	238280659	572517949	/nfs/dbraw/zinc/51/79/49/572517949.db2.gz	JTKDYYRCINNBCZ-ORZBULNSSA-N	0	0	182.219	0.880	10	30		ACEERN
C=CC[C@@](C#N)(CO)C(=O)OCC	238282765	572517964	/nfs/dbraw/zinc/51/79/64/572517964.db2.gz	NXMCJBSPSIBQQX-SECBINFHSA-N	0	0	183.207	0.628	10	30		ACEERN
CON=CCCCO	307785587	572518659	/nfs/dbraw/zinc/51/86/59/572518659.db2.gz	OSZXQFZIJCNDBO-UHFFFAOYSA-N	0	0	117.148	0.391	10	30		ACEERN
CC[C@@]1(C)OC(=N)C=C1NCCO	256001851	572518002	/nfs/dbraw/zinc/51/80/02/572518002.db2.gz	SNPCZJXEUAVTTB-MDXIRLPMSA-N	0	0	184.239	0.419	10	30		ACEERN
C=C(C[C@H](O)C(=O)OCC)OC	308050461	572518660	/nfs/dbraw/zinc/51/86/60/572518660.db2.gz	RVNWYNRCKHZVHR-ZETCQYMHSA-N	0	0	174.196	0.461	10	30		ACEERN
CCOCC[C@](C)(O)C#CCO	238280643	572518030	/nfs/dbraw/zinc/51/80/30/572518030.db2.gz	YPGYFNKOTKORJX-SECBINFHSA-N	0	0	172.224	0.160	10	30		ACEERN
C#CC[NH2+]Cc1cc(CC)nn1C	84243533	572518163	/nfs/dbraw/zinc/51/81/63/572518163.db2.gz	RLPQLQSAWDMMGS-UHFFFAOYSA-N	0	0	177.251	0.705	10	30		ACEERN
CCOC(=O)/C=C/C#C[C@H](O)CC	238280674	572518169	/nfs/dbraw/zinc/51/81/69/572518169.db2.gz	JTKDYYRCINNBCZ-BNICOGTQSA-N	0	0	182.219	0.880	10	30		ACEERN
C=CCOC(=O)N(C)CCO	70587662	572518192	/nfs/dbraw/zinc/51/81/92/572518192.db2.gz	VIORRRMMYAZSRJ-UHFFFAOYSA-N	0	0	159.185	0.233	10	30		ACEERN
C#C[C@@H](CC)N1CCCN1	307489983	572518281	/nfs/dbraw/zinc/51/82/81/572518281.db2.gz	FRCMKOSJEWJYBH-QMMMGPOBSA-N	0	0	138.214	0.609	10	30		ACEERN
CCOC(=O)C#CCNC(=O)CC	238282997	572518603	/nfs/dbraw/zinc/51/86/03/572518603.db2.gz	DHFHLUIZCMXYCP-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
CC(C)CC[C@H](C=O)[C@H](O)[C@H](C)O	308049665	572518359	/nfs/dbraw/zinc/51/83/59/572518359.db2.gz	JZBKCSMUIIQCBV-IVZWLZJFSA-N	0	0	188.267	0.979	10	30		ACEERN
C=CCNC(=O)[C@H](C)C[S@](C)=O	308050544	572518412	/nfs/dbraw/zinc/51/84/12/572518412.db2.gz	RWDZWNYRZDZZKE-KRTXAFLBSA-N	0	0	189.280	0.303	10	30		ACEERN
C=C(C[C@@H](O)C(=O)OCC)OC	308050451	572518419	/nfs/dbraw/zinc/51/84/19/572518419.db2.gz	RVNWYNRCKHZVHR-SSDOTTSWSA-N	0	0	174.196	0.461	10	30		ACEERN
C=CCOC(=O)N[C@@H](C)CO	70587649	572518968	/nfs/dbraw/zinc/51/89/68/572518968.db2.gz	IJKYPCMXKJUEIW-LURJTMIESA-N	0	0	159.185	0.279	10	30		ACEERN
C#CC[NH2+]Cc1cc(C)nn1CC	84243531	572519167	/nfs/dbraw/zinc/51/91/67/572519167.db2.gz	MCKSLTKURGZGRV-UHFFFAOYSA-N	0	0	177.251	0.934	10	30		ACEERN
C=CCC(=O)[C@H]1NCCO[C@@H]1C	307431919	572519195	/nfs/dbraw/zinc/51/91/95/572519195.db2.gz	LZEWUUSCSGUTQR-APPZFPTMSA-N	0	0	169.224	0.509	10	30		ACEERN
C=C[C@@H](C)ONS(C)(=O)=O	307467929	572519206	/nfs/dbraw/zinc/51/92/06/572519206.db2.gz	LRVMHHUKMKABET-RXMQYKEDSA-N	0	0	165.214	0.042	10	30		ACEERN
CCSCCNC(=O)CC#N	238282784	572519207	/nfs/dbraw/zinc/51/92/07/572519207.db2.gz	KIXVRZLPKCEJHA-UHFFFAOYSA-N	0	0	172.253	0.769	10	30		ACEERN
C=CCNC(=O)[C@@H](C)C[S@](C)=O	308050552	572519228	/nfs/dbraw/zinc/51/92/28/572519228.db2.gz	RWDZWNYRZDZZKE-MADCSZMMSA-N	0	0	189.280	0.303	10	30		ACEERN
C=CC[C@@H](N)c1nnc(C=O)o1	308050130	572519363	/nfs/dbraw/zinc/51/93/63/572519363.db2.gz	RRSZKXDTIIMOIG-RXMQYKEDSA-N	0	0	167.168	0.458	10	30		ACEERN
C=CCNC(=O)[C@H](C)C[S@@](C)=O	308050528	572519394	/nfs/dbraw/zinc/51/93/94/572519394.db2.gz	RWDZWNYRZDZZKE-JMCQJSRRSA-N	0	0	189.280	0.303	10	30		ACEERN
C=CCNC(=O)[C@@H](C)C[S@@](C)=O	308050537	572519459	/nfs/dbraw/zinc/51/94/59/572519459.db2.gz	RWDZWNYRZDZZKE-JVXZTZIISA-N	0	0	189.280	0.303	10	30		ACEERN
CCc1cc(C/C(N)=N/O)n(CC)n1	84244875	572519570	/nfs/dbraw/zinc/51/95/70/572519570.db2.gz	UYIZGOMQSSEFIQ-UHFFFAOYSA-N	0	0	196.254	0.754	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CCOC[C@@H](C)C1	307449783	572519654	/nfs/dbraw/zinc/51/96/54/572519654.db2.gz	MZLGMOLJZUGLJA-DTWKUNHWSA-N	0	0	199.250	0.594	10	30		ACEERN
C#CCCNC(=O)[C@H](O)C(C)C	308049517	572519674	/nfs/dbraw/zinc/51/96/74/572519674.db2.gz	RIFNMQRECWHQKF-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@H](CC)N[S@](C)=O	307432038	572519773	/nfs/dbraw/zinc/51/97/73/572519773.db2.gz	YRTQHASPOQKGIM-MUWHJKNJSA-N	0	0	145.227	0.281	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1nc(C)no1	307400982	572519828	/nfs/dbraw/zinc/51/98/28/572519828.db2.gz	APKXVOUFKHLALP-SSDOTTSWSA-N	0	0	179.223	0.832	10	30		ACEERN
Cc1nc(SC[C@@](C)(N)C#N)n[nH]1	45220705	572519899	/nfs/dbraw/zinc/51/98/99/572519899.db2.gz	NMCDLPXAVNCQSX-ZETCQYMHSA-N	0	0	197.267	0.446	10	30		ACEERN
CC#CCN(C)[C@H](C)C(=O)NC	307405111	572519918	/nfs/dbraw/zinc/51/99/18/572519918.db2.gz	CVCSFGRSYHZIBV-MRVPVSSYSA-N	0	0	168.240	0.076	10	30		ACEERN
Cc1ccc(C#CC=O)nn1	307442240	572520286	/nfs/dbraw/zinc/52/02/86/572520286.db2.gz	ABKMZAWXTOBLKI-UHFFFAOYSA-N	0	0	146.149	0.335	10	30		ACEERN
C=C[C@@H](O)[C@H](CC)OC	307408979	572520297	/nfs/dbraw/zinc/52/02/97/572520297.db2.gz	FXKQHGASSQDWTN-RQJHMYQMSA-N	0	0	130.187	0.958	10	30		ACEERN
Cc1ccnc(N(C)[C@H](C)C=O)n1	714477634	572520367	/nfs/dbraw/zinc/52/03/67/572520367.db2.gz	CIORUZBDVNDMOH-MRVPVSSYSA-N	0	0	179.223	0.809	10	30		ACEERN
C/C=C/[C@@H](C)[C@@H](O)C#CC(=O)OC	307446311	572520378	/nfs/dbraw/zinc/52/03/78/572520378.db2.gz	CYLOEHSLPLKPGB-VJIGKBMESA-N	0	0	182.219	0.736	10	30		ACEERN
C#C[C@H](O)CC1OCC(C)(C)CO1	307423735	572520516	/nfs/dbraw/zinc/52/05/16/572520516.db2.gz	NSKGAWMSAPYELS-QMMMGPOBSA-N	0	0	184.235	0.770	10	30		ACEERN
Cc1ccnc(N(C)[C@@H](C)C=O)n1	714477636	572520544	/nfs/dbraw/zinc/52/05/44/572520544.db2.gz	CIORUZBDVNDMOH-QMMMGPOBSA-N	0	0	179.223	0.809	10	30		ACEERN
C#CCCC(=O)N1CCC[C@H](O)[C@@H]1C	307499850	572520600	/nfs/dbraw/zinc/52/06/00/572520600.db2.gz	HIVCIAACJQIRSN-UWVGGRQHSA-N	0	0	195.262	0.772	10	30		ACEERN
N#C[C@]1(Cl)CCS(=O)(=O)C1	62963477	572521011	/nfs/dbraw/zinc/52/10/11/572521011.db2.gz	HDFFUWVRGOKEIN-RXMQYKEDSA-N	0	0	179.628	0.306	10	30		ACEERN
C=CNC=C(C(C)=O)C(=O)OCC	238287635	572521037	/nfs/dbraw/zinc/52/10/37/572521037.db2.gz	KGQBDWDUEOLMRQ-VURMDHGXSA-N	0	0	183.207	0.756	10	30		ACEERN
CCc1cc(C[C@H](C#N)CO)n(C)n1	84268095	572521566	/nfs/dbraw/zinc/52/15/66/572521566.db2.gz	GRDDEXXGLLTBQC-MRVPVSSYSA-N	0	0	193.250	0.657	10	30		ACEERN
C[C@H](C#N)c1cc(N(C)C)nc(=O)[nH]1	74270044	572521771	/nfs/dbraw/zinc/52/17/71/572521771.db2.gz	FMYJUILTIHHROS-ZCFIWIBFSA-N	0	0	192.222	0.463	10	30		ACEERN
CC[C@@H](OC)[C@@H](C=O)N(C)C	238287929	572522008	/nfs/dbraw/zinc/52/20/08/572522008.db2.gz	NCZMKPZDMQPGRI-HTQZYQBOSA-N	0	0	159.229	0.541	10	30		ACEERN
C=C[C@@H](O)[C@@H](CC)OC	307408978	572522010	/nfs/dbraw/zinc/52/20/10/572522010.db2.gz	FXKQHGASSQDWTN-RNFRBKRXSA-N	0	0	130.187	0.958	10	30		ACEERN
CN1CCCc2[nH]c(=O)n(CC#N)c21	74269974	572522090	/nfs/dbraw/zinc/52/20/90/572522090.db2.gz	QWIIMRGGTXDCHH-UHFFFAOYSA-N	0	0	192.222	0.082	10	30		ACEERN
C=C[C@@H](CC)OC(=O)NC(N)=O	238286435	572522130	/nfs/dbraw/zinc/52/21/30/572522130.db2.gz	LTTWKTVIELEIDC-YFKPBYRVSA-N	0	0	172.184	0.756	10	30		ACEERN
CC[C@@H](OC)[C@H](C=O)N(C)C	238288207	572522164	/nfs/dbraw/zinc/52/21/64/572522164.db2.gz	NCZMKPZDMQPGRI-JGVFFNPUSA-N	0	0	159.229	0.541	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1C(F)F	307435086	572522238	/nfs/dbraw/zinc/52/22/38/572522238.db2.gz	RPRNRRXCWLRTNQ-ZCFIWIBFSA-N	0	0	173.162	0.876	10	30		ACEERN
CCn1nc(C)cc1C[C@H](C#N)CO	84268099	572522380	/nfs/dbraw/zinc/52/23/80/572522380.db2.gz	MRHKPLHYNGIOCU-SECBINFHSA-N	0	0	193.250	0.886	10	30		ACEERN
CCn1nc(C)cc1C[C@@H](C#N)CO	84268101	572522586	/nfs/dbraw/zinc/52/25/86/572522586.db2.gz	MRHKPLHYNGIOCU-VIFPVBQESA-N	0	0	193.250	0.886	10	30		ACEERN
N#C[C@@]1(Cl)CCS(=O)(=O)C1	62963478	572522432	/nfs/dbraw/zinc/52/24/32/572522432.db2.gz	HDFFUWVRGOKEIN-YFKPBYRVSA-N	0	0	179.628	0.306	10	30		ACEERN
C=CC[C@@H](O)c1nncn1C	307405969	572522544	/nfs/dbraw/zinc/52/25/44/572522544.db2.gz	FIDLLSRJJMUXLC-ZCFIWIBFSA-N	0	0	153.185	0.425	10	30		ACEERN
C#CCOC[C@H](O)CO[C@@H](C)CC	238286456	572522703	/nfs/dbraw/zinc/52/27/03/572522703.db2.gz	KDPBLSYDWRMMCZ-UWVGGRQHSA-N	0	0	186.251	0.812	10	30		ACEERN
C#CC(C)(C)NCc1cn(C)cn1	307434208	572522760	/nfs/dbraw/zinc/52/27/60/572522760.db2.gz	OTFOPNNEJQRTGI-UHFFFAOYSA-N	0	0	177.251	0.922	10	30		ACEERN
N#CCC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-]	84307456	572527093	/nfs/dbraw/zinc/52/70/93/572527093.db2.gz	NILSRMCYORZASN-BDAKNGLRSA-N	0	0	196.250	0.991	10	30		ACEERN
Cc1nnc(-c2noc(C#N)n2)n1C	74275222	572523080	/nfs/dbraw/zinc/52/30/80/572523080.db2.gz	BZEGJYRAGXYKLO-UHFFFAOYSA-N	0	0	190.166	0.045	10	30		ACEERN
N#CCc1noc(Cc2ccon2)n1	74275256	572523094	/nfs/dbraw/zinc/52/30/94/572523094.db2.gz	LYSIODAPBDLSRP-UHFFFAOYSA-N	0	0	190.162	0.714	10	30		ACEERN
CC(=O)N=CN(C)C	307786743	572523227	/nfs/dbraw/zinc/52/32/27/572523227.db2.gz	PTQVOVXFBPJLCK-UHFFFAOYSA-N	0	0	114.148	0.123	10	30		ACEERN
CS(=O)(=O)CCCCC=O	63018549	572523320	/nfs/dbraw/zinc/52/33/20/572523320.db2.gz	PSKJFFSWBNOWEO-UHFFFAOYSA-N	0	0	164.226	0.400	10	30		ACEERN
CCc1cc(C[C@@H](C#N)CO)n(C)n1	84268097	572523446	/nfs/dbraw/zinc/52/34/46/572523446.db2.gz	GRDDEXXGLLTBQC-QMMMGPOBSA-N	0	0	193.250	0.657	10	30		ACEERN
C#CCCC(=O)N1CCC[C@H](O)[C@H]1C	307499856	572523535	/nfs/dbraw/zinc/52/35/35/572523535.db2.gz	HIVCIAACJQIRSN-ZJUUUORDSA-N	0	0	195.262	0.772	10	30		ACEERN
C=CCN1C(=O)[C@@H](CC)[C@@H]1C=O	238287377	572523574	/nfs/dbraw/zinc/52/35/74/572523574.db2.gz	XVPGVACZANQHPB-YUMQZZPRSA-N	0	0	167.208	0.608	10	30		ACEERN
C[C@@H](C#N)c1cc(N(C)C)nc(=O)[nH]1	74270041	572523842	/nfs/dbraw/zinc/52/38/42/572523842.db2.gz	FMYJUILTIHHROS-LURJTMIESA-N	0	0	192.222	0.463	10	30		ACEERN
N#CCc1nc(Cc2ncco2)no1	74275253	572523999	/nfs/dbraw/zinc/52/39/99/572523999.db2.gz	PSJVXUXDMQIVKB-UHFFFAOYSA-N	0	0	190.162	0.714	10	30		ACEERN
CCCCN=NCCCO	307787635	572524039	/nfs/dbraw/zinc/52/40/39/572524039.db2.gz	OSDFAOZDIRKCAH-UHFFFAOYSA-N	0	0	144.218	0.744	10	30		ACEERN
C#C[C@H](O)/C=C/C=C\CO	307787385	572524127	/nfs/dbraw/zinc/52/41/27/572524127.db2.gz	GRUIEMGCWOTQAJ-CMVWSZKJSA-N	0	0	138.166	0.085	10	30		ACEERN
CN[C@@H](C#N)CN(C)C1CC1	45309094	572524156	/nfs/dbraw/zinc/52/41/56/572524156.db2.gz	YZGKBNSLKLTKNT-ZETCQYMHSA-N	0	0	153.229	0.192	10	30		ACEERN
CCN[C@H](C#N)COC[C@H]1CCCO1	45325293	572524178	/nfs/dbraw/zinc/52/41/78/572524178.db2.gz	DXVOIPWOWKRETP-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
N#CCC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-]	84307453	572524201	/nfs/dbraw/zinc/52/42/01/572524201.db2.gz	NILSRMCYORZASN-DTWKUNHWSA-N	0	0	196.250	0.991	10	30		ACEERN
CC1CCN(C[C@@H](N)C#N)CC1	45306547	572524254	/nfs/dbraw/zinc/52/42/54/572524254.db2.gz	KDGMJEQFYNUPIC-VIFPVBQESA-N	0	0	167.256	0.569	10	30		ACEERN
CN[C@@H](C#N)COC(C)(C)C	45324399	572524275	/nfs/dbraw/zinc/52/42/75/572524275.db2.gz	NIIHYYHSVAYGGC-ZETCQYMHSA-N	0	0	156.229	0.913	10	30		ACEERN
CCC(COC)=NN	307786514	572524313	/nfs/dbraw/zinc/52/43/13/572524313.db2.gz	PBJPPJVDSMAYSF-UHFFFAOYSA-N	0	0	116.164	0.358	10	30		ACEERN
C=CCON=CCCCO	307787400	572524614	/nfs/dbraw/zinc/52/46/14/572524614.db2.gz	GTTDNVIOCOOPLT-UHFFFAOYSA-N	0	0	143.186	0.947	10	30		ACEERN
Cc1nn(C[C@@H](N)C#N)c(C)c1C	45322519	572524674	/nfs/dbraw/zinc/52/46/74/572524674.db2.gz	DBFQJLUMLJRRBP-VIFPVBQESA-N	0	0	178.239	0.659	10	30		ACEERN
C#C/C=C(\CC)CO	307786677	572524681	/nfs/dbraw/zinc/52/46/81/572524681.db2.gz	POZWKVAPZQKZSX-FNORWQNLSA-N	0	0	110.156	0.948	10	30		ACEERN
CC(C)COC[C@H](N)C#N	45325836	572524755	/nfs/dbraw/zinc/52/47/55/572524755.db2.gz	BUYJTBHQJNYCMP-SSDOTTSWSA-N	0	0	142.202	0.510	10	30		ACEERN
CN[C@H](C#N)CN1C[C@@H](C)O[C@H](C)C1	45307049	572524815	/nfs/dbraw/zinc/52/48/15/572524815.db2.gz	PGHOOJMUCHPFDI-OPRDCNLKSA-N	0	0	197.282	0.207	10	30		ACEERN
CC[C@H]1CCCN1C[C@H](N)C#N	45282711	572524839	/nfs/dbraw/zinc/52/48/39/572524839.db2.gz	WNGJKWUDOZEONG-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
CC#CC[C@H](O)Cn1ccnc1C	307482876	572524960	/nfs/dbraw/zinc/52/49/60/572524960.db2.gz	RVWUKIBGQBMTPR-JTQLQIEISA-N	0	0	178.235	0.966	10	30		ACEERN
CC[C@@H]1CO[C@H](C)CN1C[C@H](N)C#N	45318119	572525014	/nfs/dbraw/zinc/52/50/14/572525014.db2.gz	UUKBPZGUHQLCBS-OPRDCNLKSA-N	0	0	197.282	0.337	10	30		ACEERN
CC1CCN(C[C@H](N)C#N)CC1	45306546	572525189	/nfs/dbraw/zinc/52/51/89/572525189.db2.gz	KDGMJEQFYNUPIC-SECBINFHSA-N	0	0	167.256	0.569	10	30		ACEERN
N#CCC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-]	84307459	572525200	/nfs/dbraw/zinc/52/52/00/572525200.db2.gz	NILSRMCYORZASN-IUCAKERBSA-N	0	0	196.250	0.991	10	30		ACEERN
CCc1c(C)nn(C[C@@H](N)C#N)c1C	45322621	572525212	/nfs/dbraw/zinc/52/52/12/572525212.db2.gz	RYQXANBACOEMFL-VIFPVBQESA-N	0	0	192.266	0.913	10	30		ACEERN
Cc1nonc1-c1nc(CC#N)c[nH]1	74276503	572525243	/nfs/dbraw/zinc/52/52/43/572525243.db2.gz	RDJZCCRNJMITRY-UHFFFAOYSA-N	0	0	189.178	0.834	10	30		ACEERN
CCOC(=O)N[C@]1(C=O)C[C@H]1F	238287536	572525252	/nfs/dbraw/zinc/52/52/52/572525252.db2.gz	VIIGHAXAHNGZHV-VDTYLAMSSA-N	0	0	175.159	0.412	10	30		ACEERN
CC(C)N[C@H](C#N)CN(C)C	45308236	572525259	/nfs/dbraw/zinc/52/52/59/572525259.db2.gz	DWQIAKBIFLTSDP-MRVPVSSYSA-N	0	0	155.245	0.438	10	30		ACEERN
C[C@H]1CCCN1C[C@H](N)C#N	45282787	572525295	/nfs/dbraw/zinc/52/52/95/572525295.db2.gz	VNDWHMDQOCXLJA-JGVFFNPUSA-N	0	0	153.229	0.322	10	30		ACEERN
CC[C@H](C)OC[C@H](N)C#N	45330797	572525339	/nfs/dbraw/zinc/52/53/39/572525339.db2.gz	VVZUWMQVZMOZRH-NKWVEPMBSA-N	0	0	142.202	0.652	10	30		ACEERN
C#C[C@@H](O)/C=C/C=C\CO	307787386	572525376	/nfs/dbraw/zinc/52/53/76/572525376.db2.gz	GRUIEMGCWOTQAJ-WGFUIKQZSA-N	0	0	138.166	0.085	10	30		ACEERN
CN[C@H](C#N)COC(C)(C)C	45324396	572525392	/nfs/dbraw/zinc/52/53/92/572525392.db2.gz	NIIHYYHSVAYGGC-SSDOTTSWSA-N	0	0	156.229	0.913	10	30		ACEERN
CCCCOCCOC[C@H](N)C#N	45324118	572525488	/nfs/dbraw/zinc/52/54/88/572525488.db2.gz	QJEIEUJGTMPDBU-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
O=C[C@@H](CO)c1ccccc1	45329505	572525540	/nfs/dbraw/zinc/52/55/40/572525540.db2.gz	DGNQXQJVAILJBW-VIFPVBQESA-N	0	0	150.177	0.961	10	30		ACEERN
C[C@@H]1C[C@@H](C)CN(C[C@H](N)C#N)C1	45306230	572525552	/nfs/dbraw/zinc/52/55/52/572525552.db2.gz	UTPQFPJQDXCOLC-OPRDCNLKSA-N	0	0	181.283	0.815	10	30		ACEERN
CC[C@@](C)(C=O)[C@@H](O)C(OC)OC	238287422	572525574	/nfs/dbraw/zinc/52/55/74/572525574.db2.gz	DKHNOFLPLGPMJO-CBAPKCEASA-N	0	0	190.239	0.581	10	30		ACEERN
CC[C@@](C)(C=O)[C@H](O)C(OC)OC	238287448	572525588	/nfs/dbraw/zinc/52/55/88/572525588.db2.gz	DKHNOFLPLGPMJO-APPZFPTMSA-N	0	0	190.239	0.581	10	30		ACEERN
CC[C@@H](C)OC[C@H](N)C#N	45330795	572525616	/nfs/dbraw/zinc/52/56/16/572525616.db2.gz	VVZUWMQVZMOZRH-RNFRBKRXSA-N	0	0	142.202	0.652	10	30		ACEERN
CN(C)C[C@@H](C#N)NC1CC1	45308241	572525626	/nfs/dbraw/zinc/52/56/26/572525626.db2.gz	LVUXGPOJGHEAJS-MRVPVSSYSA-N	0	0	153.229	0.192	10	30		ACEERN
CCC1CCN(C[C@@H](N)C#N)CC1	45320003	572525668	/nfs/dbraw/zinc/52/56/68/572525668.db2.gz	LYRXUCOSVWLZGF-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
Cc1nnc(-c2nc(CC#N)c[nH]2)o1	74276501	572525687	/nfs/dbraw/zinc/52/56/87/572525687.db2.gz	WRJYHCYQHFRPLJ-UHFFFAOYSA-N	0	0	189.178	0.834	10	30		ACEERN
CN[C@H](C#N)CN1C[C@H](C)OC[C@H]1C	45310469	572525692	/nfs/dbraw/zinc/52/56/92/572525692.db2.gz	GRZLJQOPQMRGAO-KXUCPTDWSA-N	0	0	197.282	0.207	10	30		ACEERN
Cc1cnn(C[C@H](N)C#N)c1	45322149	572525699	/nfs/dbraw/zinc/52/56/99/572525699.db2.gz	XIDJRXNXUJDETR-SSDOTTSWSA-N	0	0	150.185	0.042	10	30		ACEERN
CC(C)OC[C@@H](N)C#N	45325906	572525728	/nfs/dbraw/zinc/52/57/28/572525728.db2.gz	PTWUTOADJQUKDP-LURJTMIESA-N	0	0	128.175	0.262	10	30		ACEERN
Cc1nc(CC#N)c2c(n1)CCOC2	74276241	572525747	/nfs/dbraw/zinc/52/57/47/572525747.db2.gz	TVWZKMGJMRHYAH-UHFFFAOYSA-N	0	0	189.218	0.924	10	30		ACEERN
CCCN[C@H](C#N)COC	45326655	572525754	/nfs/dbraw/zinc/52/57/54/572525754.db2.gz	WLRAFTXEDYCXCR-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CN(C[C@H](N)C#N)c1ccccc1	45306968	572525768	/nfs/dbraw/zinc/52/57/68/572525768.db2.gz	POWVYAWSNONICE-SECBINFHSA-N	0	0	175.235	0.974	10	30		ACEERN
C[C@@H]1O[C@@H]1/C=C\CO	307786644	572525777	/nfs/dbraw/zinc/52/57/77/572525777.db2.gz	PNBZQHXSUUWWLP-OVATVXQDSA-N	0	0	114.144	0.322	10	30		ACEERN
C[C@@H]1CCCN1C[C@H](N)C#N	45282784	572525781	/nfs/dbraw/zinc/52/57/81/572525781.db2.gz	VNDWHMDQOCXLJA-HTQZYQBOSA-N	0	0	153.229	0.322	10	30		ACEERN
C#CC[NH2+]C[C@@H]1CCC[C@H]1C(=O)[O-]	84307124	572525829	/nfs/dbraw/zinc/52/58/29/572525829.db2.gz	UEXREOHEXIGIDR-DTWKUNHWSA-N	0	0	181.235	0.710	10	30		ACEERN
CN[C@H](C#N)CN1C[C@@H](C)OC[C@H]1C	45310466	572525958	/nfs/dbraw/zinc/52/59/58/572525958.db2.gz	GRZLJQOPQMRGAO-OPRDCNLKSA-N	0	0	197.282	0.207	10	30		ACEERN
CCC[C@@H](C#N)NCCO	53707891	572526027	/nfs/dbraw/zinc/52/60/27/572526027.db2.gz	ZDUBGVSNFRNNDY-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
CCc1nccn1C[C@H](C#N)NC	45322934	572526074	/nfs/dbraw/zinc/52/60/74/572526074.db2.gz	HSALVRZPBAMAMB-QMMMGPOBSA-N	0	0	178.239	0.557	10	30		ACEERN
CCOC(=O)N[C@]1(C=O)C[C@@H]1F	238287527	572526082	/nfs/dbraw/zinc/52/60/82/572526082.db2.gz	VIIGHAXAHNGZHV-FSPLSTOPSA-N	0	0	175.159	0.412	10	30		ACEERN
Cc1cnc(CN(C)[C@H](C)C=O)cn1	714480261	572526085	/nfs/dbraw/zinc/52/60/85/572526085.db2.gz	KYOXZWGLFALAGY-SECBINFHSA-N	0	0	193.250	0.804	10	30		ACEERN
Cc1nc(CC#N)c2c(n1)COCC2	74276243	572526102	/nfs/dbraw/zinc/52/61/02/572526102.db2.gz	MWHDGZGJRFIHJZ-UHFFFAOYSA-N	0	0	189.218	0.924	10	30		ACEERN
CC[C@@H]1CO[C@@H](C)CN1C[C@H](N)C#N	45318126	572526214	/nfs/dbraw/zinc/52/62/14/572526214.db2.gz	UUKBPZGUHQLCBS-IVZWLZJFSA-N	0	0	197.282	0.337	10	30		ACEERN
C#CC[NH2+]C[C@H]1CCC[C@H]1C(=O)[O-]	84307127	572526268	/nfs/dbraw/zinc/52/62/68/572526268.db2.gz	UEXREOHEXIGIDR-RKDXNWHRSA-N	0	0	181.235	0.710	10	30		ACEERN
CC[C@@H]1CCCN1C[C@H](N)C#N	45282709	572526315	/nfs/dbraw/zinc/52/63/15/572526315.db2.gz	WNGJKWUDOZEONG-RKDXNWHRSA-N	0	0	167.256	0.712	10	30		ACEERN
CC(C)OC[C@H](N)C#N	45325904	572526328	/nfs/dbraw/zinc/52/63/28/572526328.db2.gz	PTWUTOADJQUKDP-ZCFIWIBFSA-N	0	0	128.175	0.262	10	30		ACEERN
CC[C@@](C)(C#N)NCCCO	53708789	572526355	/nfs/dbraw/zinc/52/63/55/572526355.db2.gz	ILEBRSAUGUFFQP-QMMMGPOBSA-N	0	0	156.229	0.651	10	30		ACEERN
CCN(CC)C[C@H](N)C#N	45306754	572526359	/nfs/dbraw/zinc/52/63/59/572526359.db2.gz	DQSBCRARSPVKLP-SSDOTTSWSA-N	0	0	141.218	0.179	10	30		ACEERN
C=C1CO[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2O	307403602	572526362	/nfs/dbraw/zinc/52/63/62/572526362.db2.gz	BXOVWLGRVMXWTL-ZYUZMQFOSA-N	0	0	184.235	0.463	10	30		ACEERN
CC(C)[C@H](C#N)NCCO	53707878	572526372	/nfs/dbraw/zinc/52/63/72/572526372.db2.gz	JMEOYQPWNQZFIQ-ZETCQYMHSA-N	0	0	142.202	0.116	10	30		ACEERN
CCC[C@H](C#N)NCCO	53707893	572526474	/nfs/dbraw/zinc/52/64/74/572526474.db2.gz	ZDUBGVSNFRNNDY-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
CC(C)COC[C@@H](N)C#N	45325838	572526496	/nfs/dbraw/zinc/52/64/96/572526496.db2.gz	BUYJTBHQJNYCMP-ZETCQYMHSA-N	0	0	142.202	0.510	10	30		ACEERN
N#CCc1ncc([N+](=O)[O-])cn1	63046493	572526534	/nfs/dbraw/zinc/52/65/34/572526534.db2.gz	SGWURSYERXBFQX-UHFFFAOYSA-N	0	0	164.124	0.451	10	30		ACEERN
CCCCOC[C@@H](N)C#N	45330298	572526607	/nfs/dbraw/zinc/52/66/07/572526607.db2.gz	JRQOGMGWGWPJBQ-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
CCc1c(C)nn(C[C@H](N)C#N)c1C	45322618	572527415	/nfs/dbraw/zinc/52/74/15/572527415.db2.gz	RYQXANBACOEMFL-SECBINFHSA-N	0	0	192.266	0.913	10	30		ACEERN
CC[C@@H](C)OC[C@@H](N)C#N	45330799	572526743	/nfs/dbraw/zinc/52/67/43/572526743.db2.gz	VVZUWMQVZMOZRH-RQJHMYQMSA-N	0	0	142.202	0.652	10	30		ACEERN
CC(C)N[C@@H](C#N)CN(C)C	45308238	572526749	/nfs/dbraw/zinc/52/67/49/572526749.db2.gz	DWQIAKBIFLTSDP-QMMMGPOBSA-N	0	0	155.245	0.438	10	30		ACEERN
CC(C)[C@@H](C#N)NCCO	53707876	572526771	/nfs/dbraw/zinc/52/67/71/572526771.db2.gz	JMEOYQPWNQZFIQ-SSDOTTSWSA-N	0	0	142.202	0.116	10	30		ACEERN
CCCCOC[C@H](N)C#N	45330294	572526824	/nfs/dbraw/zinc/52/68/24/572526824.db2.gz	JRQOGMGWGWPJBQ-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
CC[C@H](C)OC[C@@H](N)C#N	45330801	572526943	/nfs/dbraw/zinc/52/69/43/572526943.db2.gz	VVZUWMQVZMOZRH-BQBZGAKWSA-N	0	0	142.202	0.652	10	30		ACEERN
CN(C)C[C@H](C#N)NC1CC1	45308244	572526952	/nfs/dbraw/zinc/52/69/52/572526952.db2.gz	LVUXGPOJGHEAJS-QMMMGPOBSA-N	0	0	153.229	0.192	10	30		ACEERN
CCN[C@H](C#N)Cn1cccn1	45321911	572527063	/nfs/dbraw/zinc/52/70/63/572527063.db2.gz	CTAWXLNUBXNUEO-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
Cc1cc(C)n(C[C@@H](N)C#N)n1	45321705	572527129	/nfs/dbraw/zinc/52/71/29/572527129.db2.gz	GKWAUHQUXKFIGF-QMMMGPOBSA-N	0	0	164.212	0.351	10	30		ACEERN
C#CC[NH2+]C[C@@H]1CCC[C@@H]1C(=O)[O-]	84307120	572527307	/nfs/dbraw/zinc/52/73/07/572527307.db2.gz	UEXREOHEXIGIDR-IUCAKERBSA-N	0	0	181.235	0.710	10	30		ACEERN
CCC1CCN(C[C@H](N)C#N)CC1	45319999	572527326	/nfs/dbraw/zinc/52/73/26/572527326.db2.gz	LYRXUCOSVWLZGF-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
CN[C@H](C#N)CN(C)C1CC1	45309090	572527356	/nfs/dbraw/zinc/52/73/56/572527356.db2.gz	YZGKBNSLKLTKNT-SSDOTTSWSA-N	0	0	153.229	0.192	10	30		ACEERN
Cc1nccc(CC#N)n1	63046484	572527361	/nfs/dbraw/zinc/52/73/61/572527361.db2.gz	LLMBOANSWRQYAQ-UHFFFAOYSA-N	0	0	133.154	0.851	10	30		ACEERN
CCCCN(C)C[C@H](N)C#N	45282883	572527388	/nfs/dbraw/zinc/52/73/88/572527388.db2.gz	RXRUCHWSKPAGLP-MRVPVSSYSA-N	0	0	155.245	0.569	10	30		ACEERN
Cc1ccnc(CC#N)n1	63046495	572527529	/nfs/dbraw/zinc/52/75/29/572527529.db2.gz	OYNZJPFYYQTHNS-UHFFFAOYSA-N	0	0	133.154	0.851	10	30		ACEERN
Cc1nn(C[C@H](N)C#N)c(C)c1C	45322516	572527596	/nfs/dbraw/zinc/52/75/96/572527596.db2.gz	DBFQJLUMLJRRBP-SECBINFHSA-N	0	0	178.239	0.659	10	30		ACEERN
CN(C[C@@H](N)C#N)c1ccccc1	45306970	572527607	/nfs/dbraw/zinc/52/76/07/572527607.db2.gz	POWVYAWSNONICE-VIFPVBQESA-N	0	0	175.235	0.974	10	30		ACEERN
Cn1ncc2c(CC#N)ncnc21	63046430	572527646	/nfs/dbraw/zinc/52/76/46/572527646.db2.gz	MKMVUHCZJLHFKI-UHFFFAOYSA-N	0	0	173.179	0.429	10	30		ACEERN
CC(C)[C@](C)(C#N)NCCO	53707648	572527652	/nfs/dbraw/zinc/52/76/52/572527652.db2.gz	XWAUOXLKBOYWCA-QMMMGPOBSA-N	0	0	156.229	0.507	10	30		ACEERN
Cc1cc(C)n(C[C@H](N)C#N)n1	45321702	572527713	/nfs/dbraw/zinc/52/77/13/572527713.db2.gz	GKWAUHQUXKFIGF-MRVPVSSYSA-N	0	0	164.212	0.351	10	30		ACEERN
C#CC[NH2+]C[C@H]1CCC[C@@H]1C(=O)[O-]	84307123	572527772	/nfs/dbraw/zinc/52/77/72/572527772.db2.gz	UEXREOHEXIGIDR-BDAKNGLRSA-N	0	0	181.235	0.710	10	30		ACEERN
N#C[C@H]1CON2CCCC[C@@H]12	250834362	572527785	/nfs/dbraw/zinc/52/77/85/572527785.db2.gz	KJRUEWOWLQMQEC-YUMQZZPRSA-N	0	0	152.197	0.926	10	30		ACEERN
Cc1nn(C)c(CC#N)c1[N+](=O)[O-]	63046473	572527838	/nfs/dbraw/zinc/52/78/38/572527838.db2.gz	RIWYZFIRHHWYPZ-UHFFFAOYSA-N	0	0	180.167	0.703	10	30		ACEERN
Cc1cnc(CN(C)[C@@H](C)C=O)cn1	714480264	572527881	/nfs/dbraw/zinc/52/78/81/572527881.db2.gz	KYOXZWGLFALAGY-VIFPVBQESA-N	0	0	193.250	0.804	10	30		ACEERN
CC(C)[C@@](C)(C#N)NCCO	53707646	572527906	/nfs/dbraw/zinc/52/79/06/572527906.db2.gz	XWAUOXLKBOYWCA-MRVPVSSYSA-N	0	0	156.229	0.507	10	30		ACEERN
N#CC[C@H]1CCN2[C@@H](CC#N)CCN12	250859084	572528057	/nfs/dbraw/zinc/52/80/57/572528057.db2.gz	PXYBTNQWZJIOBP-UWVGGRQHSA-N	0	0	190.250	0.877	10	30		ACEERN
C[C@@H](CC#N)N(C)CC=O	63087589	572528086	/nfs/dbraw/zinc/52/80/86/572528086.db2.gz	NDQLWLZFUXEDFE-ZETCQYMHSA-N	0	0	140.186	0.419	10	30		ACEERN
C=C[C@H](O)[C@H](O)/C=C\C	307789880	572528117	/nfs/dbraw/zinc/52/81/17/572528117.db2.gz	ADXMFHMYYFZEGM-DIKVHYHRSA-N	0	0	128.171	0.470	10	30		ACEERN
N#CCC[NH2+]C[C@@H]1CCC[C@@H]1CO	84315927	572528136	/nfs/dbraw/zinc/52/81/36/572528136.db2.gz	QARNBXJOIBNHCB-VHSXEESVSA-N	0	0	182.267	0.898	10	30		ACEERN
C#CCC[C@@H]1O[C@@H]1CO	307429296	572528144	/nfs/dbraw/zinc/52/81/44/572528144.db2.gz	IPVYSMVVCJAEHI-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
OCC#C[C@H]1CCCC[C@H]1O	307481739	572528157	/nfs/dbraw/zinc/52/81/57/572528157.db2.gz	YMJOVCMFRMMHAB-RKDXNWHRSA-N	0	0	154.209	0.533	10	30		ACEERN
CN[C@@H](C#N)CSc1n[nH]c(C)n1	45366870	572528250	/nfs/dbraw/zinc/52/82/50/572528250.db2.gz	XGGFRSRNMMFSKN-LURJTMIESA-N	0	0	197.267	0.317	10	30		ACEERN
CCOC(=O)C(=O)[C@H](C#N)CC	238291463	572528254	/nfs/dbraw/zinc/52/82/54/572528254.db2.gz	XHNBRYSRASUJTJ-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
COC(=O)N(C)[C@@H](C)C/C(N)=N/O	63091693	572528285	/nfs/dbraw/zinc/52/82/85/572528285.db2.gz	QVOUMAIXYPAGTD-YFKPBYRVSA-N	0	0	189.215	0.210	10	30		ACEERN
C[C@H](CC#N)N(C)C[C@@H]1CO1	63085975	572528339	/nfs/dbraw/zinc/52/83/39/572528339.db2.gz	FRKHKXUVQWOTQA-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
N#CCn1cc(-c2ncc[nH]2)[nH]c1=O	74276536	572528394	/nfs/dbraw/zinc/52/83/94/572528394.db2.gz	TUBPBUMDNSIVCP-UHFFFAOYSA-N	0	0	189.178	0.090	10	30		ACEERN
N#C[C@H]1CON2CCCC[C@H]12	250834360	572528437	/nfs/dbraw/zinc/52/84/37/572528437.db2.gz	KJRUEWOWLQMQEC-JGVFFNPUSA-N	0	0	152.197	0.926	10	30		ACEERN
CCOC(=O)C(=O)CC[C@H]1CO1	238289675	572528470	/nfs/dbraw/zinc/52/84/70/572528470.db2.gz	MZJZRTPFUWZPOL-LURJTMIESA-N	0	0	172.180	0.298	10	30		ACEERN
OCCCCOCC=NO	307790580	572528617	/nfs/dbraw/zinc/52/86/17/572528617.db2.gz	HZFSVYLGZZGEPL-UHFFFAOYSA-N	0	0	147.174	0.236	10	30		ACEERN
C=C1[C@H](C)[C@@H](OCC)O[C@H]1CO	307462788	572528644	/nfs/dbraw/zinc/52/86/44/572528644.db2.gz	GJVYVWUHHAFQOH-CIUDSAMLSA-N	0	0	172.224	0.932	10	30		ACEERN
CSC[C@H](C#N)NC1CC1	45366478	572528658	/nfs/dbraw/zinc/52/86/58/572528658.db2.gz	MUXQUSMRPJPADW-ZETCQYMHSA-N	0	0	156.254	0.994	10	30		ACEERN
COC(N)=CC(=O)C1CC1	307790098	572533548	/nfs/dbraw/zinc/53/35/48/572533548.db2.gz	QHSSUQGHWFYCSO-DAXSKMNVSA-N	0	0	141.170	0.412	10	30		ACEERN
Cc1c[nH]nc1-c1nc(CC#N)no1	74276533	572528832	/nfs/dbraw/zinc/52/88/32/572528832.db2.gz	PVEHUGBTBXGYOT-UHFFFAOYSA-N	0	0	189.178	0.834	10	30		ACEERN
COC[C@](C#N)(C1CC1)N(C)C	87498184	572528837	/nfs/dbraw/zinc/52/88/37/572528837.db2.gz	RSHWFFFGCZBKPB-SECBINFHSA-N	0	0	168.240	0.867	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCC[C@@H]1CO	84317916	572528907	/nfs/dbraw/zinc/52/89/07/572528907.db2.gz	DLXLAOVZJQDGEB-RKDXNWHRSA-N	0	0	196.250	0.425	10	30		ACEERN
Cn1cncc1-c1nsc(C#N)n1	74272959	572528913	/nfs/dbraw/zinc/52/89/13/572528913.db2.gz	JXBGNOUQAZSDPZ-UHFFFAOYSA-N	0	0	191.219	0.810	10	30		ACEERN
Cc1[nH]nc(-c2noc(C#N)n2)c1C	74276552	572529105	/nfs/dbraw/zinc/52/91/05/572529105.db2.gz	XMFGBTRDGWCELB-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
CCN[C@H](C#N)CSC	45366457	572529174	/nfs/dbraw/zinc/52/91/74/572529174.db2.gz	FFZPDTMDOPMQGR-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@@H](C)C(=O)N(C)C	63095454	572529287	/nfs/dbraw/zinc/52/92/87/572529287.db2.gz	DXBCUBRQCRGLRZ-IUCAKERBSA-N	0	0	197.282	0.697	10	30		ACEERN
C#C[C@H](OCC)O[C@@H](C=C)CO	238292067	572529371	/nfs/dbraw/zinc/52/93/71/572529371.db2.gz	GSGYNNRSYVEZKQ-DTWKUNHWSA-N	0	0	170.208	0.546	10	30		ACEERN
Cc1cn(C)c(-c2noc(C#N)n2)n1	74276543	572529383	/nfs/dbraw/zinc/52/93/83/572529383.db2.gz	KCFSQJMBOXOONB-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
C=C[C@H](O)[C@@H](O)/C=C\C	307789881	572529389	/nfs/dbraw/zinc/52/93/89/572529389.db2.gz	ADXMFHMYYFZEGM-WLCWXYBBSA-N	0	0	128.171	0.470	10	30		ACEERN
CCOC(=O)C(=O)CC[C@@H]1CO1	238289663	572529458	/nfs/dbraw/zinc/52/94/58/572529458.db2.gz	MZJZRTPFUWZPOL-ZCFIWIBFSA-N	0	0	172.180	0.298	10	30		ACEERN
C=CC[C@]1(C)C[C@@H](O)[C@H](CO)O1	307412379	572529476	/nfs/dbraw/zinc/52/94/76/572529476.db2.gz	RBYAWUUPXXLXRN-HRDYMLBCSA-N	0	0	172.224	0.463	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCC[C@H]1CO	84317912	572529564	/nfs/dbraw/zinc/52/95/64/572529564.db2.gz	DLXLAOVZJQDGEB-BDAKNGLRSA-N	0	0	196.250	0.425	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCC[C@H]1CO	84317914	572529573	/nfs/dbraw/zinc/52/95/73/572529573.db2.gz	DLXLAOVZJQDGEB-IUCAKERBSA-N	0	0	196.250	0.425	10	30		ACEERN
CCO[C@H](OC)O[C@H](C)CC=O	238291883	572529613	/nfs/dbraw/zinc/52/96/13/572529613.db2.gz	AEGAHONCRQBHQV-SFYZADRCSA-N	0	0	176.212	0.947	10	30		ACEERN
N#CCC[NH2+]C[C@H]1CCC[C@@H]1CO	84315926	572529614	/nfs/dbraw/zinc/52/96/14/572529614.db2.gz	QARNBXJOIBNHCB-NXEZZACHSA-N	0	0	182.267	0.898	10	30		ACEERN
CCO/C=C\C#CCO	307789937	572529617	/nfs/dbraw/zinc/52/96/17/572529617.db2.gz	AOHMFYIPDUOPTQ-ALCCZGGFSA-N	0	0	126.155	0.532	10	30		ACEERN
Cc1nc(SC[C@H](N)C#N)n[nH]1	45366861	572529667	/nfs/dbraw/zinc/52/96/67/572529667.db2.gz	SHHYHRLPUFHPKY-RXMQYKEDSA-N	0	0	183.240	0.056	10	30		ACEERN
N#CCc1c[nH]c(-c2ncsn2)n1	74272958	572529670	/nfs/dbraw/zinc/52/96/70/572529670.db2.gz	BQHVCEDZRCQBEA-UHFFFAOYSA-N	0	0	191.219	0.994	10	30		ACEERN
N#CCC[NH2+]C[C@@H]1CCC[C@H]1CO	84315925	572529751	/nfs/dbraw/zinc/52/97/51/572529751.db2.gz	QARNBXJOIBNHCB-UWVGGRQHSA-N	0	0	182.267	0.898	10	30		ACEERN
C#C[C@@]1(O)CCN(C(=O)/C=C/C)C1	307426428	572529788	/nfs/dbraw/zinc/52/97/88/572529788.db2.gz	PRTFDEFTXOEIKF-RXNUUUNCSA-N	0	0	179.219	0.159	10	30		ACEERN
N#CCn1cc(-c2cc[nH]n2)[nH]c1=O	74276539	572529848	/nfs/dbraw/zinc/52/98/48/572529848.db2.gz	FRINKXJXLWFOPS-UHFFFAOYSA-N	0	0	189.178	0.090	10	30		ACEERN
C#C[C@](C)(CC)OCCC(N)=O	238292551	572529884	/nfs/dbraw/zinc/52/98/84/572529884.db2.gz	WMIFALOJKQNLRG-SECBINFHSA-N	0	0	169.224	0.680	10	30		ACEERN
Cn1nccc1-c1nsc(C#N)n1	74272967	572529912	/nfs/dbraw/zinc/52/99/12/572529912.db2.gz	HSBRMGARSNAGLS-UHFFFAOYSA-N	0	0	191.219	0.810	10	30		ACEERN
C=CCONC(=O)OC	307441921	572529916	/nfs/dbraw/zinc/52/99/16/572529916.db2.gz	BREPFWGRPIJTKE-UHFFFAOYSA-N	0	0	131.131	0.460	10	30		ACEERN
Cn1ccc(-c2nsc(C#N)n2)n1	74272961	572529917	/nfs/dbraw/zinc/52/99/17/572529917.db2.gz	UBUPDQZGPISVKQ-UHFFFAOYSA-N	0	0	191.219	0.810	10	30		ACEERN
C[C@@H](CC#N)N(C)C[C@@H]1CO1	63085974	572530031	/nfs/dbraw/zinc/53/00/31/572530031.db2.gz	FRKHKXUVQWOTQA-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
CCSC[C@H](C#N)NC	45333432	572530060	/nfs/dbraw/zinc/53/00/60/572530060.db2.gz	BEVBSOZJQSWXLR-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
CC[C@H](C=O)[C@H]1CCNC(=O)[C@@H]1C=O	238291364	572530095	/nfs/dbraw/zinc/53/00/95/572530095.db2.gz	YCKNOHWAMDTFBV-IWSPIJDZSA-N	0	0	197.234	0.163	10	30		ACEERN
COC(=O)[C@H](C)N(C)[C@H](C)CC#N	63087226	572530100	/nfs/dbraw/zinc/53/01/00/572530100.db2.gz	SHDRBXYIIPKSFF-SFYZADRCSA-N	0	0	184.239	0.782	10	30		ACEERN
C/C=C1\COCCC1=O	307789879	572530146	/nfs/dbraw/zinc/53/01/46/572530146.db2.gz	ADWCZPSENHHORZ-QHHAFSJGSA-N	0	0	126.155	0.922	10	30		ACEERN
C#C[C@](C)(CC)N1C(=O)CCC1=O	307447112	572530206	/nfs/dbraw/zinc/53/02/06/572530206.db2.gz	PTKZXRIKPFYWPH-SNVBAGLBSA-N	0	0	179.219	0.937	10	30		ACEERN
C=CCNC(=O)COC(=O)OCC	238292023	572530255	/nfs/dbraw/zinc/53/02/55/572530255.db2.gz	FJGBOXJHXOUXMG-UHFFFAOYSA-N	0	0	187.195	0.462	10	30		ACEERN
CC[C@H](C=O)OCOCCOC	238289000	572530275	/nfs/dbraw/zinc/53/02/75/572530275.db2.gz	NTGPGIUEAFEYRE-MRVPVSSYSA-N	0	0	176.212	0.601	10	30		ACEERN
N#CCn1ccc2sncc2c1=O	74272986	572530323	/nfs/dbraw/zinc/53/03/23/572530323.db2.gz	PVHIFGNSBCHDEH-UHFFFAOYSA-N	0	0	191.215	0.982	10	30		ACEERN
C#CC(=O)N1C[C@@H](CO)CC[C@H]1C	307496934	572530339	/nfs/dbraw/zinc/53/03/39/572530339.db2.gz	JUXAQWDYFRVKFM-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
COC[C@@](C#N)(C1CC1)N(C)C	87498187	572530390	/nfs/dbraw/zinc/53/03/90/572530390.db2.gz	RSHWFFFGCZBKPB-VIFPVBQESA-N	0	0	168.240	0.867	10	30		ACEERN
CCOC(=O)C(=O)[C@@H](C#N)CC	238291841	572530396	/nfs/dbraw/zinc/53/03/96/572530396.db2.gz	XHNBRYSRASUJTJ-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
Cc1cnc(-c2noc(C#N)n2)n1C	74276546	572530512	/nfs/dbraw/zinc/53/05/12/572530512.db2.gz	BWXWFDUNGCFPPS-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
C#C[C@H](OCC)O[C@H](C=C)CO	238292054	572530581	/nfs/dbraw/zinc/53/05/81/572530581.db2.gz	GSGYNNRSYVEZKQ-RKDXNWHRSA-N	0	0	170.208	0.546	10	30		ACEERN
C[C@H](CC#N)N(C)CC=O	63087590	572530587	/nfs/dbraw/zinc/53/05/87/572530587.db2.gz	NDQLWLZFUXEDFE-SSDOTTSWSA-N	0	0	140.186	0.419	10	30		ACEERN
CCCSC[C@@H](N)C#N	45333637	572530624	/nfs/dbraw/zinc/53/06/24/572530624.db2.gz	HSWSUMMHPHVWSB-LURJTMIESA-N	0	0	144.243	0.980	10	30		ACEERN
CCSC[C@@H](N)C#N	45333428	572530666	/nfs/dbraw/zinc/53/06/66/572530666.db2.gz	NEDIKKBLTBMRPB-YFKPBYRVSA-N	0	0	130.216	0.590	10	30		ACEERN
C#CCNC(C)=CC(=O)OCC	238291805	572530679	/nfs/dbraw/zinc/53/06/79/572530679.db2.gz	WMWFZWRNRPTJIK-FPLPWBNLSA-N	0	0	167.208	0.676	10	30		ACEERN
Cc1nc(SC[C@@H](N)C#N)n[nH]1	45366864	572530702	/nfs/dbraw/zinc/53/07/02/572530702.db2.gz	SHHYHRLPUFHPKY-YFKPBYRVSA-N	0	0	183.240	0.056	10	30		ACEERN
N#CCC[NH2+]C[C@H]1CCC[C@H]1CO	84315924	572530767	/nfs/dbraw/zinc/53/07/67/572530767.db2.gz	QARNBXJOIBNHCB-ZJUUUORDSA-N	0	0	182.267	0.898	10	30		ACEERN
C#CCN(CCC)CC1OCCO1	307406638	572530807	/nfs/dbraw/zinc/53/08/07/572530807.db2.gz	FJSOVSGNDPQLPE-UHFFFAOYSA-N	0	0	183.251	0.705	10	30		ACEERN
CC[C@](C)(OC)[C@H](C=O)OCOC	238292477	572530847	/nfs/dbraw/zinc/53/08/47/572530847.db2.gz	NHMPQXFHDPITTG-IUCAKERBSA-N	0	0	190.239	0.990	10	30		ACEERN
Cc1[nH]ncc1-c1nc(CC#N)no1	74276531	572530932	/nfs/dbraw/zinc/53/09/32/572530932.db2.gz	BDQGXGLSVIYNTJ-UHFFFAOYSA-N	0	0	189.178	0.834	10	30		ACEERN
COCCSC[C@H](N)C#N	45332916	572530981	/nfs/dbraw/zinc/53/09/81/572530981.db2.gz	MGLLUDFFJJSLGN-ZCFIWIBFSA-N	0	0	160.242	0.217	10	30		ACEERN
CC[C@](C)(OC)[C@@H](C=O)OCOC	238292509	572530994	/nfs/dbraw/zinc/53/09/94/572530994.db2.gz	NHMPQXFHDPITTG-BDAKNGLRSA-N	0	0	190.239	0.990	10	30		ACEERN
CCSC[C@H](N)C#N	45333426	572531107	/nfs/dbraw/zinc/53/11/07/572531107.db2.gz	NEDIKKBLTBMRPB-RXMQYKEDSA-N	0	0	130.216	0.590	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H]1CC	307458035	572531211	/nfs/dbraw/zinc/53/12/11/572531211.db2.gz	AAMYDCBOLQPISY-YUMQZZPRSA-N	0	0	182.292	0.882	10	30		ACEERN
CCN[C@@H](C#N)CSC	45366460	572531227	/nfs/dbraw/zinc/53/12/27/572531227.db2.gz	FFZPDTMDOPMQGR-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCC[C@@H]1CO	84317918	572531250	/nfs/dbraw/zinc/53/12/50/572531250.db2.gz	DLXLAOVZJQDGEB-DTWKUNHWSA-N	0	0	196.250	0.425	10	30		ACEERN
C=C[C@@H](CC)[C@H]([NH3+])C(=O)OC	238290416	572532662	/nfs/dbraw/zinc/53/26/62/572532662.db2.gz	ODZKLZMHBYMECK-BQBZGAKWSA-N	0	0	157.213	0.699	10	30		ACEERN
Cc1ccc(N(C)[C@H](C)C=O)nn1	714478599	572531295	/nfs/dbraw/zinc/53/12/95/572531295.db2.gz	FAUAWZPBSQBWOB-MRVPVSSYSA-N	0	0	179.223	0.809	10	30		ACEERN
C#CC(=O)N1CC[C@H](CSC)C1	307481145	572531299	/nfs/dbraw/zinc/53/12/99/572531299.db2.gz	HEDHSVSVALTCSL-QMMMGPOBSA-N	0	0	183.276	0.831	10	30		ACEERN
Cc1ccc(N(C)[C@@H](C)C=O)nn1	714478610	572532664	/nfs/dbraw/zinc/53/26/64/572532664.db2.gz	FAUAWZPBSQBWOB-QMMMGPOBSA-N	0	0	179.223	0.809	10	30		ACEERN
C=C1C[C@H](O)[C@@H](O)CC1=C	307459750	572531418	/nfs/dbraw/zinc/53/14/18/572531418.db2.gz	DRMSACVAPWNGCZ-YUMQZZPRSA-N	0	0	140.182	0.614	10	30		ACEERN
C[C@](O)(C#C[C@@]1(C)O[C@H]1CO)C1CC1	307483568	572531467	/nfs/dbraw/zinc/53/14/67/572531467.db2.gz	HNBVJZIQALKIRH-GARJFASQSA-N	0	0	196.246	0.301	10	30		ACEERN
CC(C)[C@@H](CC[NH3+])CCC(=O)NO	70612648	572531519	/nfs/dbraw/zinc/53/15/19/572531519.db2.gz	GQYJBURQZSLARC-MRVPVSSYSA-N	0	0	188.271	0.893	10	30		ACEERN
C[C@H](CC[NH3+])CCC(=O)NO	70610657	572531608	/nfs/dbraw/zinc/53/16/08/572531608.db2.gz	ZEQXGHCQQYKZSL-LURJTMIESA-N	0	0	160.217	0.257	10	30		ACEERN
C=C[C@H]1C(=O)O[C@@]1(C)CO	196820644	572531655	/nfs/dbraw/zinc/53/16/55/572531655.db2.gz	DCNQZSCZWVJJGN-FSPLSTOPSA-N	0	0	142.154	0.096	10	30		ACEERN
C[C@@H](C=NO)N(C)Cc1cnn(C)c1	714478568	572531753	/nfs/dbraw/zinc/53/17/53/572531753.db2.gz	DZMPIMYFZKSAMC-QMMMGPOBSA-N	0	0	196.254	0.700	10	30		ACEERN
CCOC(=O)C(=O)N/C(C)=C/C(C)=O	238290252	572531783	/nfs/dbraw/zinc/53/17/83/572531783.db2.gz	BSGIMYWHWUEOTH-AATRIKPKSA-N	0	0	199.206	0.159	10	30		ACEERN
CCOC(=O)N=C(N)OC(C)C	238294857	572531817	/nfs/dbraw/zinc/53/18/17/572531817.db2.gz	WVOSZVPHEBFWOY-UHFFFAOYSA-N	0	0	174.200	0.883	10	30		ACEERN
N#CCNC[C@@H]1CCCC[C@H]1CO	84319787	572531829	/nfs/dbraw/zinc/53/18/29/572531829.db2.gz	DBFCTOHFEXNFMB-UWVGGRQHSA-N	0	0	182.267	0.898	10	30		ACEERN
CC(C)[C@H](CC[NH3+])CCC(=O)NO	70612647	572531902	/nfs/dbraw/zinc/53/19/02/572531902.db2.gz	GQYJBURQZSLARC-QMMMGPOBSA-N	0	0	188.271	0.893	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@@H]([C@@H](C)O)O1	307411906	572531921	/nfs/dbraw/zinc/53/19/21/572531921.db2.gz	KKGAALMNOKIXIC-OOJXKGFFSA-N	0	0	158.197	0.072	10	30		ACEERN
CC(=O)OC[C@H]1CN(C)C[C@H]1C#N	250759926	572532092	/nfs/dbraw/zinc/53/20/92/572532092.db2.gz	QMBSGDQVUCYSRD-RKDXNWHRSA-N	0	0	182.223	0.251	10	30		ACEERN
CCOC(=O)C(=O)C[C@@H](C)C#N	238289809	572532150	/nfs/dbraw/zinc/53/21/50/572532150.db2.gz	PEIZKVFDVCOCAR-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
C#C[C@]12[C@@H]3[C@H]1[C@H]1[C@H]4[C@@H]([C@H]3C[C@H]1O)[C@H]42	307402864	572532208	/nfs/dbraw/zinc/53/22/08/572532208.db2.gz	AXVSYCHHLQJUEU-BBFNFCGLSA-N	0	0	172.227	0.738	10	30		ACEERN
CC[C@H](C=O)[C@@H]1CCNC(=O)[C@@H]1C=O	238291157	572532211	/nfs/dbraw/zinc/53/22/11/572532211.db2.gz	YCKNOHWAMDTFBV-HRDYMLBCSA-N	0	0	197.234	0.163	10	30		ACEERN
C#CC[N@@H+](C)[C@H]1CC[C@@H]1C(=O)[O-]	307432902	572532364	/nfs/dbraw/zinc/53/23/64/572532364.db2.gz	IZVOHGJVDFMIKR-YUMQZZPRSA-N	0	0	167.208	0.415	10	30		ACEERN
C#C[C@](C)(CC)N1C(=O)[C@H]2C[C@H]2C1=O	307477262	572532411	/nfs/dbraw/zinc/53/24/11/572532411.db2.gz	HQFCSGWZYPTLTC-VHSKPIJISA-N	0	0	191.230	0.793	10	30		ACEERN
C#CCSc1ncccc1C(N)=O	307437178	572532421	/nfs/dbraw/zinc/53/24/21/572532421.db2.gz	LUKXVOGJJIQEGX-UHFFFAOYSA-N	0	0	192.243	0.906	10	30		ACEERN
C#C[C@@H]1[C@H](O)CC[C@@H]2C(=O)C[C@@H]21	307486290	572532438	/nfs/dbraw/zinc/53/24/38/572532438.db2.gz	NCKNRFYKTUPCSS-RBXMUDONSA-N	0	0	164.204	0.596	10	30		ACEERN
CC[C@@H](CC[NH3+])CCC(=O)NO	70611406	572532446	/nfs/dbraw/zinc/53/24/46/572532446.db2.gz	GUCLDCIMVYTZNL-SSDOTTSWSA-N	0	0	174.244	0.647	10	30		ACEERN
C=C[C@@H](CC)[C@@H]([NH3+])C(=O)OC	238290088	572532487	/nfs/dbraw/zinc/53/24/87/572532487.db2.gz	ODZKLZMHBYMECK-NKWVEPMBSA-N	0	0	157.213	0.699	10	30		ACEERN
C/C=C/[C@@H](C)[C@H](O)C#CC(=O)OC	307446308	572532529	/nfs/dbraw/zinc/53/25/29/572532529.db2.gz	CYLOEHSLPLKPGB-HOMPQPGZSA-N	0	0	182.219	0.736	10	30		ACEERN
CCOC(=N)NOC(=O)OCC	238290906	572532581	/nfs/dbraw/zinc/53/25/81/572532581.db2.gz	AZPFOQLAOFVDCC-UHFFFAOYSA-N	0	0	176.172	0.426	10	30		ACEERN
CCOC(=O)C(=O)C[C@H](C)C#N	238289824	572532924	/nfs/dbraw/zinc/53/29/24/572532924.db2.gz	PEIZKVFDVCOCAR-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
C=C1CO[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2O	307403597	572532989	/nfs/dbraw/zinc/53/29/89/572532989.db2.gz	BXOVWLGRVMXWTL-KYXWUPHJSA-N	0	0	184.235	0.463	10	30		ACEERN
CCOC(=O)ONC(=N)OC(C)C	238290847	572533066	/nfs/dbraw/zinc/53/30/66/572533066.db2.gz	CFEGWCSJURIEKK-UHFFFAOYSA-N	0	0	190.199	0.814	10	30		ACEERN
CCOC(=O)O/N=C(\C)NC(C)=O	238290868	572533127	/nfs/dbraw/zinc/53/31/27/572533127.db2.gz	HTBIUHRGQMOSBR-UHFFFAOYSA-N	0	0	188.183	0.629	10	30		ACEERN
CCO[C@H]1CCC(=O)N1CCC=O	238293413	572533135	/nfs/dbraw/zinc/53/31/35/572533135.db2.gz	YADUSUNAASYOAB-VIFPVBQESA-N	0	0	185.223	0.560	10	30		ACEERN
CON=C(C)CCO	307790288	572533204	/nfs/dbraw/zinc/53/32/04/572533204.db2.gz	RYPSQPGXYROHIO-UHFFFAOYSA-N	0	0	117.148	0.391	10	30		ACEERN
N#CCNC[C@@H]1CCCC[C@@H]1CO	84319785	572533426	/nfs/dbraw/zinc/53/34/26/572533426.db2.gz	DBFCTOHFEXNFMB-VHSXEESVSA-N	0	0	182.267	0.898	10	30		ACEERN
CCOC(=O)ONC(=N)OC	238290834	572533662	/nfs/dbraw/zinc/53/36/62/572533662.db2.gz	GDHUQICQVWUBRW-UHFFFAOYSA-N	0	0	162.145	0.036	10	30		ACEERN
C#CCNC(C)(C)c1noc(C)n1	307459581	572533779	/nfs/dbraw/zinc/53/37/79/572533779.db2.gz	AOBIEQWBYAPCHS-UHFFFAOYSA-N	0	0	179.223	0.836	10	30		ACEERN
CCC(=NO)SCCO	307791066	572533807	/nfs/dbraw/zinc/53/38/07/572533807.db2.gz	AXMPTKPDZSECJR-UHFFFAOYSA-N	0	0	149.215	0.910	10	30		ACEERN
C[C@@H](C=O)N(C)c1cc(=O)[nH]cn1	714479517	572533934	/nfs/dbraw/zinc/53/39/34/572533934.db2.gz	IHUGHYBOKBIRHP-LURJTMIESA-N	0	0	181.195	0.206	10	30		ACEERN
N#CCNC[C@H]1CCCC[C@@H]1CO	84319790	572533942	/nfs/dbraw/zinc/53/39/42/572533942.db2.gz	DBFCTOHFEXNFMB-NXEZZACHSA-N	0	0	182.267	0.898	10	30		ACEERN
N#CCNC[C@H]1CCCC[C@H]1CO	84319792	572534027	/nfs/dbraw/zinc/53/40/27/572534027.db2.gz	DBFCTOHFEXNFMB-ZJUUUORDSA-N	0	0	182.267	0.898	10	30		ACEERN
C[C@@H](CC[NH3+])CCC(=O)NO	70610658	572534004	/nfs/dbraw/zinc/53/40/04/572534004.db2.gz	ZEQXGHCQQYKZSL-ZCFIWIBFSA-N	0	0	160.217	0.257	10	30		ACEERN
C=C1[C@H](CO)O[C@@H](OCC)[C@@H]1C	307462794	572534253	/nfs/dbraw/zinc/53/42/53/572534253.db2.gz	GJVYVWUHHAFQOH-HRDYMLBCSA-N	0	0	172.224	0.932	10	30		ACEERN
C=C[C@H](C)ONS(C)(=O)=O	307467930	572534208	/nfs/dbraw/zinc/53/42/08/572534208.db2.gz	LRVMHHUKMKABET-YFKPBYRVSA-N	0	0	165.214	0.042	10	30		ACEERN
C=CCNN1CCCC1	117276820	572534407	/nfs/dbraw/zinc/53/44/07/572534407.db2.gz	SLRUZXRLJDNQSZ-UHFFFAOYSA-N	0	0	126.203	0.773	10	30		ACEERN
O=CC[C@@H]1[C@@H]2CCS(=O)(=O)[C@@H]21	250806830	572534418	/nfs/dbraw/zinc/53/44/18/572534418.db2.gz	COPYUZNFKXKQAG-DSYKOEDSSA-N	0	0	174.221	0.009	10	30		ACEERN
C#CCON[C@H]1COCC1(C)C	307414093	572534431	/nfs/dbraw/zinc/53/44/31/572534431.db2.gz	VKXOLBPZSPOGML-QMMMGPOBSA-N	0	0	169.224	0.566	10	30		ACEERN
C=C[C@H](C)NC(=O)c1c[nH]c(=O)[nH]1	307418940	572534438	/nfs/dbraw/zinc/53/44/38/572534438.db2.gz	LPSUJECJCLXWPX-YFKPBYRVSA-N	0	0	181.195	0.007	10	30		ACEERN
CC[C@](C=O)(CCO)CCC=O	238294288	572534476	/nfs/dbraw/zinc/53/44/76/572534476.db2.gz	BDMWEKWJYNKKMU-SECBINFHSA-N	0	0	172.224	0.943	10	30		ACEERN
C#CCCNC(=O)c1ccnc(C)n1	307487750	572534513	/nfs/dbraw/zinc/53/45/13/572534513.db2.gz	WHIDFWKZYONSHO-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
CCOC(=O)/C=C/[C@]1([C@@H](C)O)CO1	238294423	572534573	/nfs/dbraw/zinc/53/45/73/572534573.db2.gz	MQESGGMVGMZCKX-JSRGBMGHSA-N	0	0	186.207	0.256	10	30		ACEERN
C#CCCC(=O)N1CCC[C@@H](O)[C@@H]1C	307499853	572534607	/nfs/dbraw/zinc/53/46/07/572534607.db2.gz	HIVCIAACJQIRSN-VHSXEESVSA-N	0	0	195.262	0.772	10	30		ACEERN
C[C@H](C=O)N(C)c1cc(=O)[nH]cn1	714479522	572534679	/nfs/dbraw/zinc/53/46/79/572534679.db2.gz	IHUGHYBOKBIRHP-ZCFIWIBFSA-N	0	0	181.195	0.206	10	30		ACEERN
C=C(C)C(=O)OC[C@@H](CO)[NH+](C)C	238296525	572534703	/nfs/dbraw/zinc/53/47/03/572534703.db2.gz	XPMWUTBLIKDEEW-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](O)C[C@H]1C	307433441	572534729	/nfs/dbraw/zinc/53/47/29/572534729.db2.gz	JFZHVYSSJKAFEY-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C=CCCN[S@](=O)CC	307411488	572534759	/nfs/dbraw/zinc/53/47/59/572534759.db2.gz	HILXJUVVUDALCA-SECBINFHSA-N	0	0	147.243	0.836	10	30		ACEERN
C#CCNC(=O)c1coc(CC)n1	307488503	572534948	/nfs/dbraw/zinc/53/49/48/572534948.db2.gz	DHDTVPBHFNTAEO-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
C#C[C@H]1[C@@H]2CC[C@H]1[C@@H]1C(=O)NC[C@H]21	307481039	572534954	/nfs/dbraw/zinc/53/49/54/572534954.db2.gz	KSZAMVYDMJRWMU-OEZYJKACSA-N	0	0	175.231	0.638	10	30		ACEERN
C=C(C)[C@@]12O[C@@H]1CC[C@@H]2O	307452633	572534996	/nfs/dbraw/zinc/53/49/96/572534996.db2.gz	TZBXBCWTTXSTBA-RNJXMRFFSA-N	0	0	140.182	0.855	10	30		ACEERN
C#CCC[N@H+]1CCOC[C@@H]1CC(=O)[O-]	87507512	572535026	/nfs/dbraw/zinc/53/50/26/572535026.db2.gz	SYCASCRINKOCGR-VIFPVBQESA-N	0	0	197.234	0.185	10	30		ACEERN
O=C(C#CCl)c1cnccn1	307488880	572535039	/nfs/dbraw/zinc/53/50/39/572535039.db2.gz	FKMSTXYDCOMOTM-UHFFFAOYSA-N	0	0	166.567	0.859	10	30		ACEERN
C#CCC[C@H](O)C(=O)OCC	84379588	572535040	/nfs/dbraw/zinc/53/50/40/572535040.db2.gz	RXEKTFPMEABLOZ-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
COC[C@](O)(C1CC1)[C@@H](C)C#N	87501977	572535107	/nfs/dbraw/zinc/53/51/07/572535107.db2.gz	YCRDRYCFFGQJDE-IONNQARKSA-N	0	0	169.224	0.934	10	30		ACEERN
C=C(CO)CSCC(=O)OCC	238294267	572535163	/nfs/dbraw/zinc/53/51/63/572535163.db2.gz	HYIIPMNTMRHAIZ-UHFFFAOYSA-N	0	0	190.264	0.831	10	30		ACEERN
CC(=O)C#Cc1ccc(C(N)=O)cn1	307427058	572535193	/nfs/dbraw/zinc/53/51/93/572535193.db2.gz	GMMBHNWYEDYLNP-UHFFFAOYSA-N	0	0	188.186	0.121	10	30		ACEERN
CCOC(=O)/C=C/[C@]1([C@H](C)O)CO1	238294434	572535250	/nfs/dbraw/zinc/53/52/50/572535250.db2.gz	MQESGGMVGMZCKX-HXOXMVQHSA-N	0	0	186.207	0.256	10	30		ACEERN
C=C[C@@H](C)C[C@H](O)[C@@H](C)O	307436341	572535456	/nfs/dbraw/zinc/53/54/56/572535456.db2.gz	LEGHMZACKCNLNM-PRJMDXOYSA-N	0	0	144.214	0.940	10	30		ACEERN
Cn1ccnc1C#CCl	307400119	572535505	/nfs/dbraw/zinc/53/55/05/572535505.db2.gz	YZWSYLGDAGVVSL-UHFFFAOYSA-N	0	0	140.573	0.968	10	30		ACEERN
C=C[C@@H](O)[C@H](C#N)C(=O)OCC	238293956	572535545	/nfs/dbraw/zinc/53/55/45/572535545.db2.gz	NUNLLSDXDCGMEZ-NKWVEPMBSA-N	0	0	169.180	0.236	10	30		ACEERN
C#CCC[N@H+]1CC[C@H](CC(=O)[O-])C1	84380701	572535569	/nfs/dbraw/zinc/53/55/69/572535569.db2.gz	GAMFBPAPRDMWHC-SECBINFHSA-N	0	0	181.235	0.806	10	30		ACEERN
C=CCO[C@H]1C[C@@H](O)[C@@H]2OC[C@H]1O2	307466398	572535624	/nfs/dbraw/zinc/53/56/24/572535624.db2.gz	KDOXBGLPTAYKKV-BZNPZCIMSA-N	0	0	186.207	0.064	10	30		ACEERN
C#C[C@@H](C)N1CCCN1	307495060	572535646	/nfs/dbraw/zinc/53/56/46/572535646.db2.gz	JDULPYKUVQWCIZ-SSDOTTSWSA-N	0	0	124.187	0.218	10	30		ACEERN
C=C[C@H](O)[C@H](C#N)C(=O)OCC	238293905	572535854	/nfs/dbraw/zinc/53/58/54/572535854.db2.gz	NUNLLSDXDCGMEZ-BQBZGAKWSA-N	0	0	169.180	0.236	10	30		ACEERN
C#CCCC(=O)N1CCC(=O)CC1	307415696	572535885	/nfs/dbraw/zinc/53/58/85/572535885.db2.gz	VASZLRGDVIACME-UHFFFAOYSA-N	0	0	179.219	0.591	10	30		ACEERN
N#CCC[N@H+]1CC[C@H](CC(=O)[O-])C1	84380786	572535919	/nfs/dbraw/zinc/53/59/19/572535919.db2.gz	PANJLKBMEICZTI-MRVPVSSYSA-N	0	0	182.223	0.697	10	30		ACEERN
C#CCC[N@H+]1CCOC[C@H]1CC(=O)[O-]	87507514	572535976	/nfs/dbraw/zinc/53/59/76/572535976.db2.gz	SYCASCRINKOCGR-SECBINFHSA-N	0	0	197.234	0.185	10	30		ACEERN
CC[C@@](C#N)(CCC#N)C(N)=O	238293979	572536014	/nfs/dbraw/zinc/53/60/14/572536014.db2.gz	UOCJQTXCFWYYFK-QMMMGPOBSA-N	0	0	165.196	0.695	10	30		ACEERN
C#C[C@H](O)c1cc(OC)ncn1	307430035	572536061	/nfs/dbraw/zinc/53/60/61/572536061.db2.gz	JLKIIEBAMLZJRW-ZETCQYMHSA-N	0	0	164.164	0.152	10	30		ACEERN
C=CC[C@@H]1OC[C@H](O)[C@H]2O[C@@H]12	307484701	572536071	/nfs/dbraw/zinc/53/60/71/572536071.db2.gz	IHMDWNREMGPKQE-HSNKUXOKSA-N	0	0	156.181	0.090	10	30		ACEERN
CN(OC(=O)c1ccccc1)C(N)=O	238296490	572536115	/nfs/dbraw/zinc/53/61/15/572536115.db2.gz	ARLMFFXIHCNJNM-UHFFFAOYSA-N	0	0	194.190	0.769	10	30		ACEERN
CC#CCN(C)C[C@@H]1CNC(=O)O1	307454853	572536143	/nfs/dbraw/zinc/53/61/43/572536143.db2.gz	WUOFEXLYLAAYKY-QMMMGPOBSA-N	0	0	182.223	0.050	10	30		ACEERN
C#CCC[C@@H](O)C(=O)OCC	84379587	572536297	/nfs/dbraw/zinc/53/62/97/572536297.db2.gz	RXEKTFPMEABLOZ-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
CCOC(=O)/C=C/CC[C@]1(C=O)CO1	238293919	572536351	/nfs/dbraw/zinc/53/63/51/572536351.db2.gz	JACNGNKNONRHSH-GFAPAMAISA-N	0	0	198.218	0.854	10	30		ACEERN
COC[C@](O)(C1CC1)[C@H](C)C#N	87501980	572536475	/nfs/dbraw/zinc/53/64/75/572536475.db2.gz	YCRDRYCFFGQJDE-VXNVDRBHSA-N	0	0	169.224	0.934	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1c[nH]c(=O)[nH]1	307418934	572536514	/nfs/dbraw/zinc/53/65/14/572536514.db2.gz	LPSUJECJCLXWPX-RXMQYKEDSA-N	0	0	181.195	0.007	10	30		ACEERN
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C#CC[C@H](NN)c1ccc(C)cn1	307451862	572536562	/nfs/dbraw/zinc/53/65/62/572536562.db2.gz	RFFNXSMCCCTWBF-JTQLQIEISA-N	0	0	175.235	0.918	10	30		ACEERN
OCC#C[C@H]1CCCC[C@@H]1O	307481719	572536565	/nfs/dbraw/zinc/53/65/65/572536565.db2.gz	YMJOVCMFRMMHAB-BDAKNGLRSA-N	0	0	154.209	0.533	10	30		ACEERN
CC[C@](C=O)(/C=C/C(=O)OC)C(C)=O	238293582	572536568	/nfs/dbraw/zinc/53/65/68/572536568.db2.gz	INILCEVDJYNHBE-BRAIEQGRSA-N	0	0	198.218	0.900	10	30		ACEERN
N#CCC[N@H+]1CC[C@@H](CC(=O)[O-])C1	84380784	572536729	/nfs/dbraw/zinc/53/67/29/572536729.db2.gz	PANJLKBMEICZTI-QMMMGPOBSA-N	0	0	182.223	0.697	10	30		ACEERN
CCOC(=O)COCCC#N	307793464	572536738	/nfs/dbraw/zinc/53/67/38/572536738.db2.gz	MEUHRDJDQJLNOR-UHFFFAOYSA-N	0	0	157.169	0.480	10	30		ACEERN
CCOC(=O)/C=C/CC[C@@]1(C=O)CO1	238293869	572536868	/nfs/dbraw/zinc/53/68/68/572536868.db2.gz	JACNGNKNONRHSH-RXNUUUNCSA-N	0	0	198.218	0.854	10	30		ACEERN
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CC[C@@H](O)[C@H](C)C=NO	307793880	572537014	/nfs/dbraw/zinc/53/70/14/572537014.db2.gz	CHOBAXRQHKLNGX-PHDIDXHHSA-N	0	0	131.175	0.853	10	30		ACEERN
C#CCC[N@H+]1CC[C@@H](CC(=O)[O-])C1	84380702	572537129	/nfs/dbraw/zinc/53/71/29/572537129.db2.gz	GAMFBPAPRDMWHC-VIFPVBQESA-N	0	0	181.235	0.806	10	30		ACEERN
C#CC(=O)Nc1ccnn1CCC	307413645	572537132	/nfs/dbraw/zinc/53/71/32/572537132.db2.gz	IUXQXONROAMMDX-UHFFFAOYSA-N	0	0	177.207	0.865	10	30		ACEERN
C/C=C\[C@H](O)C(C#N)C#N	307793389	572537172	/nfs/dbraw/zinc/53/71/72/572537172.db2.gz	JMHDHZFFBQKBTF-XDVGHUOJSA-N	0	0	136.154	0.587	10	30		ACEERN
C#CCn1ccn2ccnc2c1=O	307402653	572537268	/nfs/dbraw/zinc/53/72/68/572537268.db2.gz	BYGVPSYHIXTOGT-UHFFFAOYSA-N	0	0	173.175	0.129	10	30		ACEERN
C[C@@H](C=NO)N(C)CC(=O)NC1CC1	714482583	572537275	/nfs/dbraw/zinc/53/72/75/572537275.db2.gz	VWSYNQZITQNHIY-ZETCQYMHSA-N	0	0	199.254	0.045	10	30		ACEERN
C#C[C@@](C)(CC)N1CCC(=O)CC1=O	307462674	572537486	/nfs/dbraw/zinc/53/74/86/572537486.db2.gz	DXHHZLDDKUZIIJ-NSHDSACASA-N	0	0	193.246	0.980	10	30		ACEERN
C[C@H](C=NO)N(C)CC(=O)NC1CC1	714482575	572537518	/nfs/dbraw/zinc/53/75/18/572537518.db2.gz	VWSYNQZITQNHIY-SSDOTTSWSA-N	0	0	199.254	0.045	10	30		ACEERN
C[C@@H](C=O)C[C@@H](C)[C@H](O)[C@H](C)CO	308052868	572537586	/nfs/dbraw/zinc/53/75/86/572537586.db2.gz	HZGSEBRBOJAJLA-KYXWUPHJSA-N	0	0	188.267	0.837	10	30		ACEERN
C=CCNC(=O)[C@H]1CC[C@H](O)C1	307426365	572537612	/nfs/dbraw/zinc/53/76/12/572537612.db2.gz	PMDZMAWYJGKIDW-YUMQZZPRSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CC[C@H]1CC(=O)O[C@H]1CO	307424644	572537639	/nfs/dbraw/zinc/53/76/39/572537639.db2.gz	OBZUJQSEEZCQSQ-BQBZGAKWSA-N	0	0	156.181	0.487	10	30		ACEERN
CCOC(=O)N=C(N)c1ccc[nH]1	238294919	572537762	/nfs/dbraw/zinc/53/77/62/572537762.db2.gz	SDMOXVFZIMPWPK-UHFFFAOYSA-N	0	0	181.195	0.877	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CCOC[C@@H]1CC(=O)[O-]	87507605	572537874	/nfs/dbraw/zinc/53/78/74/572537874.db2.gz	ARCSEIYPLVWACB-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
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C#CCOC(=O)/C=C\C=C	307793242	572537932	/nfs/dbraw/zinc/53/79/32/572537932.db2.gz	JGIGYCMFGJDUTJ-WAYWQWQTSA-N	0	0	136.150	0.905	10	30		ACEERN
C=C[C@@H]1C(=O)O[C@@]1(C)CO	196820618	572537969	/nfs/dbraw/zinc/53/79/69/572537969.db2.gz	DCNQZSCZWVJJGN-VDTYLAMSSA-N	0	0	142.154	0.096	10	30		ACEERN
C=C=CC(=O)C(=O)OCC	307462661	572538091	/nfs/dbraw/zinc/53/80/91/572538091.db2.gz	IEZLHMNZPXGJLQ-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
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CCC(=O)/C=C\[C@H](C)O	307793942	572538212	/nfs/dbraw/zinc/53/82/12/572538212.db2.gz	CPMIUWPZZHMLEY-XSIKTDMUSA-N	0	0	128.171	0.903	10	30		ACEERN
CC[C@H](O)[C@H](C)C=NO	307793881	572538282	/nfs/dbraw/zinc/53/82/82/572538282.db2.gz	CHOBAXRQHKLNGX-RITPCOANSA-N	0	0	131.175	0.853	10	30		ACEERN
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C#C[C@H](CC)N[S@@](C)=O	307432036	572538328	/nfs/dbraw/zinc/53/83/28/572538328.db2.gz	YRTQHASPOQKGIM-HZGVNTEJSA-N	0	0	145.227	0.281	10	30		ACEERN
C[S@](N)(=O)=N[C@H]1CCC[C@@H]1C#N	404569832	572538341	/nfs/dbraw/zinc/53/83/41/572538341.db2.gz	FTIPWJKBRZKUOP-KEHGIVTQSA-N	0	0	187.268	0.650	10	30		ACEERN
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CN(O)C(=O)[C@H]([NH3+])Cc1ccccc1	238295474	572538430	/nfs/dbraw/zinc/53/84/30/572538430.db2.gz	WYINSMDUOWPBOC-SECBINFHSA-N	0	0	194.234	0.404	10	30		ACEERN
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CC[C@](C)(C#N)NC(=O)NCCC#N	238295193	572539832	/nfs/dbraw/zinc/53/98/32/572539832.db2.gz	RJZIAPMDCJRUON-SECBINFHSA-N	0	0	194.238	0.892	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C=C[C@H]1O	307470225	572538495	/nfs/dbraw/zinc/53/84/95/572538495.db2.gz	OCUXUFJNTVCVFQ-BWZBUEFSSA-N	0	0	140.182	0.470	10	30		ACEERN
C=C[C@H]1C(=O)O[C@]1(C)CO	196820657	572538499	/nfs/dbraw/zinc/53/84/99/572538499.db2.gz	DCNQZSCZWVJJGN-CAHLUQPWSA-N	0	0	142.154	0.096	10	30		ACEERN
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C=C[C@H](C)[C@@H](O)[C@@]1(C)CO1	307420624	572538559	/nfs/dbraw/zinc/53/85/59/572538559.db2.gz	MFBNDRWSSVJXSM-XLPZGREQSA-N	0	0	142.198	0.958	10	30		ACEERN
O[C@H]1CC=CCC[C@H]2O[C@H]12	307792009	572538633	/nfs/dbraw/zinc/53/86/33/572538633.db2.gz	IYFQFBWGBZBKAZ-XLPZGREQSA-N	0	0	140.182	0.855	10	30		ACEERN
CC[C@H](CC(=O)[O-])N[C@H](C)C#N	238295387	572538692	/nfs/dbraw/zinc/53/86/92/572538692.db2.gz	REEFVCGEPHJEAW-RNFRBKRXSA-N	0	0	170.212	0.741	10	30		ACEERN
C=CCN1C(=O)[C@H](CC)[C@@H]1C=O	238297985	572539755	/nfs/dbraw/zinc/53/97/55/572539755.db2.gz	XVPGVACZANQHPB-SFYZADRCSA-N	0	0	167.208	0.608	10	30		ACEERN
CC[C@H](CC(=O)[O-])N[C@@H](C)C#N	238295379	572538833	/nfs/dbraw/zinc/53/88/33/572538833.db2.gz	REEFVCGEPHJEAW-NKWVEPMBSA-N	0	0	170.212	0.741	10	30		ACEERN
C=C[C@@H]1C(=O)O[C@]1(C)CO	196820630	572538959	/nfs/dbraw/zinc/53/89/59/572538959.db2.gz	DCNQZSCZWVJJGN-IYSWYEEDSA-N	0	0	142.154	0.096	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]1[NH2+]CCC[C@@H]1C	307492230	572538986	/nfs/dbraw/zinc/53/89/86/572538986.db2.gz	ZDJXXJJVALDZBN-IUCAKERBSA-N	0	0	196.250	0.056	10	30		ACEERN
C[C@H](C=O)N(C)c1ccnc(C#N)n1	714485409	572539021	/nfs/dbraw/zinc/53/90/21/572539021.db2.gz	OXJUDSWXTGNJKJ-SSDOTTSWSA-N	0	0	190.206	0.372	10	30		ACEERN
CCOC(=O)/N=C(/N)n1cccc1	238294952	572539055	/nfs/dbraw/zinc/53/90/55/572539055.db2.gz	OYGXDWIBGDWJIH-UHFFFAOYSA-N	0	0	181.195	0.807	10	30		ACEERN
C=CC[C@@H]1O[C@H](C)O[C@@H]1CO	307465613	572539067	/nfs/dbraw/zinc/53/90/67/572539067.db2.gz	JLGJRRGRTSGBBM-BIIVOSGPSA-N	0	0	158.197	0.685	10	30		ACEERN
C[S@](N)(=O)=N[C@@H]1CCC[C@@H]1C#N	404569834	572539070	/nfs/dbraw/zinc/53/90/70/572539070.db2.gz	FTIPWJKBRZKUOP-NQYJQULFSA-N	0	0	187.268	0.650	10	30		ACEERN
C[C@H](O)/C=C\[C@@H]1O[C@H]1C	307795401	572539276	/nfs/dbraw/zinc/53/92/76/572539276.db2.gz	DGEJDRJQPVTUEX-KERKSQBESA-N	0	0	128.171	0.711	10	30		ACEERN
CC[C@H](O)[C@@H](C)C=NO	307793882	572539312	/nfs/dbraw/zinc/53/93/12/572539312.db2.gz	CHOBAXRQHKLNGX-WDSKDSINSA-N	0	0	131.175	0.853	10	30		ACEERN
C=C[C@H]1OC[C@H]1CO	196824636	572539367	/nfs/dbraw/zinc/53/93/67/572539367.db2.gz	LDSHSJRTBDXFOT-PHDIDXHHSA-N	0	0	114.144	0.180	10	30		ACEERN
C=CC[C@@H](CC)C(=O)NC(N)=O	238296973	572539378	/nfs/dbraw/zinc/53/93/78/572539378.db2.gz	SNTUUUJBRIJMKC-ZCFIWIBFSA-N	0	0	170.212	0.784	10	30		ACEERN
CC(=NO)c1ccnc(N)c1	307792049	572539439	/nfs/dbraw/zinc/53/94/39/572539439.db2.gz	HAPORKAFPOAHMR-UHFFFAOYSA-N	0	0	151.169	0.862	10	30		ACEERN
CN(O)C(=O)[C@@H]([NH3+])Cc1ccccc1	238295349	572539489	/nfs/dbraw/zinc/53/94/89/572539489.db2.gz	WYINSMDUOWPBOC-VIFPVBQESA-N	0	0	194.234	0.404	10	30		ACEERN
C/C=C/C=C/C=NNC(N)=S	307792119	572539524	/nfs/dbraw/zinc/53/95/24/572539524.db2.gz	HLPSHOYMQBNVMH-DDFXHBJNSA-N	0	0	169.253	0.938	10	30		ACEERN
C#C/C(C)=C\CCO	307792887	572539557	/nfs/dbraw/zinc/53/95/57/572539557.db2.gz	VAKGGRVYIDBZPU-ALCCZGGFSA-N	0	0	110.156	0.948	10	30		ACEERN
C=C[C@H]1OC[C@@H]1CO	196824663	572539632	/nfs/dbraw/zinc/53/96/32/572539632.db2.gz	LDSHSJRTBDXFOT-NTSWFWBYSA-N	0	0	114.144	0.180	10	30		ACEERN
O[C@H]1CC=CCC[C@@H]2O[C@H]12	307792004	572539672	/nfs/dbraw/zinc/53/96/72/572539672.db2.gz	IYFQFBWGBZBKAZ-BIIVOSGPSA-N	0	0	140.182	0.855	10	30		ACEERN
O[C@H]1CC=CCC[C@@H]2O[C@@H]12	307792006	572539689	/nfs/dbraw/zinc/53/96/89/572539689.db2.gz	IYFQFBWGBZBKAZ-FXQIFTODSA-N	0	0	140.182	0.855	10	30		ACEERN
O[C@H]1CC=CCC[C@H]2O[C@@H]12	307792007	572539852	/nfs/dbraw/zinc/53/98/52/572539852.db2.gz	IYFQFBWGBZBKAZ-RNJXMRFFSA-N	0	0	140.182	0.855	10	30		ACEERN
CCCC(=O)[C@H](C#N)C(=O)NC	308056512	572539855	/nfs/dbraw/zinc/53/98/55/572539855.db2.gz	USSKADSCHSRXFR-LURJTMIESA-N	0	0	168.196	0.241	10	30		ACEERN
C#CC[N@@H+](C[C@H](C)O)C[C@@H](C)C(=O)[O-]	251071022	572540055	/nfs/dbraw/zinc/54/00/55/572540055.db2.gz	FJRQBXCXWQIDKD-BDAKNGLRSA-N	0	0	199.250	0.023	10	30		ACEERN
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C#CC[N@@H+](C[C@H](C)O)C[C@H](C)C(=O)[O-]	251071025	572540221	/nfs/dbraw/zinc/54/02/21/572540221.db2.gz	FJRQBXCXWQIDKD-IUCAKERBSA-N	0	0	199.250	0.023	10	30		ACEERN
C#CCO/C=C\CO	90726706	572540229	/nfs/dbraw/zinc/54/02/29/572540229.db2.gz	XMMATXITXQQTRZ-UTCJRWHESA-N	0	0	112.128	0.142	10	30		ACEERN
CC#CC[C@@H](C)[C@@H](CO)OC(=O)NC	238299906	572540289	/nfs/dbraw/zinc/54/02/89/572540289.db2.gz	XEIKVFZGNONIKW-RKDXNWHRSA-N	0	0	199.250	0.753	10	30		ACEERN
C=C1CCC[C@H]1[C@H](O)C(=O)OC	222268168	572540457	/nfs/dbraw/zinc/54/04/57/572540457.db2.gz	DHOHUQHUDMOFQT-SFYZADRCSA-N	0	0	170.208	0.877	10	30		ACEERN
CC(=O)C(CSC(N)=[NH2+])=N[O-]	307795970	572540501	/nfs/dbraw/zinc/54/05/01/572540501.db2.gz	KUMLZHAERDQRHE-UHFFFAOYSA-N	0	0	175.213	0.032	10	30		ACEERN
CC[C@H](CCC#N)C(=O)CO	238297623	572540537	/nfs/dbraw/zinc/54/05/37/572540537.db2.gz	FPYNZJNYUWRGIY-SSDOTTSWSA-N	0	0	155.197	0.878	10	30		ACEERN
C=CCNC(=O)NC(=O)[C@@H](C#N)CC	238298998	572541013	/nfs/dbraw/zinc/54/10/13/572541013.db2.gz	HIAWYUGXFHDUFX-SSDOTTSWSA-N	0	0	195.222	0.548	10	30		ACEERN
CC#C[C@@H](O)C(F)(F)C(=O)OCC	238298621	572540700	/nfs/dbraw/zinc/54/07/00/572540700.db2.gz	LZLPDIOBIGTMCG-ZCFIWIBFSA-N	0	0	192.161	0.569	10	30		ACEERN
CC#CC[C@@H](C)[C@H](CO)OC(=O)NC	238299063	572540762	/nfs/dbraw/zinc/54/07/62/572540762.db2.gz	XEIKVFZGNONIKW-BDAKNGLRSA-N	0	0	199.250	0.753	10	30		ACEERN
CNC(=O)ONC(=O)OC(C)C	238298651	572540842	/nfs/dbraw/zinc/54/08/42/572540842.db2.gz	KSCIXWDTFWMPAW-UHFFFAOYSA-N	0	0	176.172	0.392	10	30		ACEERN
C=CCOC(=O)N1CC(O)(CC)C1	84358324	572540934	/nfs/dbraw/zinc/54/09/34/572540934.db2.gz	USWDFBJCMDXBTN-UHFFFAOYSA-N	0	0	185.223	0.766	10	30		ACEERN
C=C1[C@@H](O)CC=C[C@]1(C)CO	307582047	572540964	/nfs/dbraw/zinc/54/09/64/572540964.db2.gz	TZSUAQUNPRSEIH-DTWKUNHWSA-N	0	0	154.209	0.862	10	30		ACEERN
COC1(OC)C=CC=CC1=O	196838818	572540984	/nfs/dbraw/zinc/54/09/84/572540984.db2.gz	ALPRIFYOMWTOFX-UHFFFAOYSA-N	0	0	154.165	0.671	10	30		ACEERN
CC#CC[C@H](C)[C@H](CO)OC(=O)NC	238299031	572541001	/nfs/dbraw/zinc/54/10/01/572541001.db2.gz	XEIKVFZGNONIKW-IUCAKERBSA-N	0	0	199.250	0.753	10	30		ACEERN
C=C[C@H]1OC(C)(C)OC[C@H]1O	307582810	572541037	/nfs/dbraw/zinc/54/10/37/572541037.db2.gz	WFTYUZNDMGTQIL-RNFRBKRXSA-N	0	0	158.197	0.685	10	30		ACEERN
CC[C@@](C)(OC)[C@H](C=O)OCOC	238299830	572541103	/nfs/dbraw/zinc/54/11/03/572541103.db2.gz	NHMPQXFHDPITTG-DTWKUNHWSA-N	0	0	190.239	0.990	10	30		ACEERN
CN1CCc2c(CC#N)ncnc2C1	74277316	572541164	/nfs/dbraw/zinc/54/11/64/572541164.db2.gz	JXEDGKCLUYCFQF-UHFFFAOYSA-N	0	0	188.234	0.531	10	30		ACEERN
CCO[C@@H](C)OCC#C[C@@H](C)O	238306233	572546919	/nfs/dbraw/zinc/54/69/19/572546919.db2.gz	UWGFEUHZLOIAIY-RKDXNWHRSA-N	0	0	172.224	0.770	10	30		ACEERN
CNC(=O)ON(C(=O)NC)C(C)C	238298402	572541310	/nfs/dbraw/zinc/54/13/10/572541310.db2.gz	KDWLUWNIQOGRNT-UHFFFAOYSA-N	0	0	189.215	0.307	10	30		ACEERN
CC[C@@](C)(OC)[C@@H](C=O)OCOC	238299869	572541399	/nfs/dbraw/zinc/54/13/99/572541399.db2.gz	NHMPQXFHDPITTG-RKDXNWHRSA-N	0	0	190.239	0.990	10	30		ACEERN
C=C(C)[C@H](C)[C@H](O)C(=O)OC	222264488	572541407	/nfs/dbraw/zinc/54/14/07/572541407.db2.gz	NYZJFOJNIGVVLH-BQBZGAKWSA-N	0	0	158.197	0.733	10	30		ACEERN
C#C[C@H]1C=CC=N1	307539907	572541498	/nfs/dbraw/zinc/54/14/98/572541498.db2.gz	ZMOKQNYSAVENTG-LURJTMIESA-N	0	0	91.113	0.629	10	30		ACEERN
C#CCc1c(C)[nH]oc1=O	307578880	572541546	/nfs/dbraw/zinc/54/15/46/572541546.db2.gz	SUKFMXNLHHWVDD-UHFFFAOYSA-N	0	0	137.138	0.452	10	30		ACEERN
C#CC(=O)N[C@@H](CC)c1nc[nH]n1	307561250	572541726	/nfs/dbraw/zinc/54/17/26/572541726.db2.gz	YLSBGGACWXMNHJ-LURJTMIESA-N	0	0	178.195	0.005	10	30		ACEERN
C=CCOC(=O)N1CC(O)(C2CC2)C1	84375910	572541740	/nfs/dbraw/zinc/54/17/40/572541740.db2.gz	VCLRYVVYZSTBMW-UHFFFAOYSA-N	0	0	197.234	0.766	10	30		ACEERN
CC#C[C@H](O)C(F)(F)C(=O)OCC	238298255	572541931	/nfs/dbraw/zinc/54/19/31/572541931.db2.gz	LZLPDIOBIGTMCG-LURJTMIESA-N	0	0	192.161	0.569	10	30		ACEERN
N#CCCCN1CC(O)(C2CC2)C1	84376958	572541949	/nfs/dbraw/zinc/54/19/49/572541949.db2.gz	HJAJBVYQCOONPI-UHFFFAOYSA-N	0	0	180.251	0.747	10	30		ACEERN
C=C1C[C@H](O)O[C@@H]2C=C(C)[C@@H](O)C[C@H]12	307532255	572541992	/nfs/dbraw/zinc/54/19/92/572541992.db2.gz	ZADIJRJUOHTXHQ-LMLFDSFASA-N	0	0	196.246	0.977	10	30		ACEERN
C[C@@H](C=O)N(C)Cc1ccn(C)n1	714490491	572542129	/nfs/dbraw/zinc/54/21/29/572542129.db2.gz	JJZHQRRMQVTGFW-QMMMGPOBSA-N	0	0	181.239	0.439	10	30		ACEERN
C#C[C@@](C)(CC)OCCC(N)=O	238299904	572542141	/nfs/dbraw/zinc/54/21/41/572542141.db2.gz	WMIFALOJKQNLRG-VIFPVBQESA-N	0	0	169.224	0.680	10	30		ACEERN
C=CC[C@H](O)[C@H]1[C@@H](C)OC(=O)N1C	307531355	572542300	/nfs/dbraw/zinc/54/23/00/572542300.db2.gz	XCWNZYCYEXTYAA-GJMOJQLCSA-N	0	0	185.223	0.763	10	30		ACEERN
CCC1(O)CN(CCCC#N)C1	84359194	572542305	/nfs/dbraw/zinc/54/23/05/572542305.db2.gz	AFDFYPCTMOSWKV-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]([NH3+])C1CCC1	307509874	572542419	/nfs/dbraw/zinc/54/24/19/572542419.db2.gz	VRXLCSBIGBLSLH-SECBINFHSA-N	0	0	194.278	0.642	10	30		ACEERN
C#CCCN1CC(O)(CCC)C1	84363754	572542426	/nfs/dbraw/zinc/54/24/26/572542426.db2.gz	CAFJWAFPDVVMKS-UHFFFAOYSA-N	0	0	167.252	0.857	10	30		ACEERN
CC[C@H](C#N)N(O)[C@@H](NC=O)C(C)C	238299528	572542522	/nfs/dbraw/zinc/54/25/22/572542522.db2.gz	AJVRXGFUVHKRPC-RKDXNWHRSA-N	0	0	199.254	0.708	10	30		ACEERN
CCCC1(O)CN(C[C@@H](C)C#N)C1	84363264	572542583	/nfs/dbraw/zinc/54/25/83/572542583.db2.gz	RAFUCHDOHPUCDM-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C=CC[C@@H](O)Cn1cncn1	307575989	572542590	/nfs/dbraw/zinc/54/25/90/572542590.db2.gz	ACDPBLYGUKJBMH-SSDOTTSWSA-N	0	0	153.185	0.215	10	30		ACEERN
C=CC[C@H](O)[C@](O)(CO)CCC	308057530	572542629	/nfs/dbraw/zinc/54/26/29/572542629.db2.gz	VBLBWFKHIWCKHO-DTWKUNHWSA-N	0	0	174.240	0.447	10	30		ACEERN
CC[C@H](CC=O)N1C(=O)CCC1=O	238297358	572543049	/nfs/dbraw/zinc/54/30/49/572543049.db2.gz	MELBLLPIYGOFGE-SSDOTTSWSA-N	0	0	183.207	0.503	10	30		ACEERN
CC[C@H](C)[C@@H](NCC#N)C(=O)OC	238298461	572543177	/nfs/dbraw/zinc/54/31/77/572543177.db2.gz	PHFFKZRFFZJLFK-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1ccno1	307566421	572543183	/nfs/dbraw/zinc/54/31/83/572543183.db2.gz	CXDRXPQBPXIDNO-SSDOTTSWSA-N	0	0	178.191	0.768	10	30		ACEERN
C=CC[C@@H](O)[C@](O)(CO)CCC	308057537	572543195	/nfs/dbraw/zinc/54/31/95/572543195.db2.gz	VBLBWFKHIWCKHO-RKDXNWHRSA-N	0	0	174.240	0.447	10	30		ACEERN
C=C[C@@H]1OC(C)(C)OC[C@@H]1O	307582808	572543199	/nfs/dbraw/zinc/54/31/99/572543199.db2.gz	WFTYUZNDMGTQIL-BQBZGAKWSA-N	0	0	158.197	0.685	10	30		ACEERN
C=C[C@H](O)[C@H](C)[C@H](O)CC	307573056	572543244	/nfs/dbraw/zinc/54/32/44/572543244.db2.gz	FZMPNIIKWOUCJZ-BIIVOSGPSA-N	0	0	144.214	0.940	10	30		ACEERN
CCCC1(O)CN(C[C@H](C)C#N)C1	84363269	572543520	/nfs/dbraw/zinc/54/35/20/572543520.db2.gz	RAFUCHDOHPUCDM-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
CCCC1(O)CN(CCC#N)C1	84374850	572543557	/nfs/dbraw/zinc/54/35/57/572543557.db2.gz	XXINVUKKWMDPGQ-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
C#C[C@@H](NN)c1cccc(OC)c1F	307508728	572543634	/nfs/dbraw/zinc/54/36/34/572543634.db2.gz	AXYMQHNSUACPDE-MRVPVSSYSA-N	0	0	194.209	0.972	10	30		ACEERN
C#CC(=O)N(CC)CCC	307541067	572543656	/nfs/dbraw/zinc/54/36/56/572543656.db2.gz	RSYODIQKTCJPSL-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
C#CCCn1ccc([C@@H](C)O)n1	307553873	572543686	/nfs/dbraw/zinc/54/36/86/572543686.db2.gz	RTKZHKLIZFUGJQ-MRVPVSSYSA-N	0	0	164.208	0.960	10	30		ACEERN
C=CCC(=O)N1CC(O)(CCC)C1	84362341	572543690	/nfs/dbraw/zinc/54/36/90/572543690.db2.gz	HGSOHABARCNMFG-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
C=CC[C@@H]1O[C@@H](C)O[C@H]1CO	307525646	572543771	/nfs/dbraw/zinc/54/37/71/572543771.db2.gz	JLGJRRGRTSGBBM-CSMHCCOUSA-N	0	0	158.197	0.685	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)O[C@@H]1C	307514085	572543994	/nfs/dbraw/zinc/54/39/94/572543994.db2.gz	GDWOMAAYYWDAIS-NQMVMOMDSA-N	0	0	197.234	0.230	10	30		ACEERN
CCOC(C)=Nc1nc[nH]n1	307797092	572544021	/nfs/dbraw/zinc/54/40/21/572544021.db2.gz	LQVDRWQSPKBHER-UHFFFAOYSA-N	0	0	154.173	0.891	10	30		ACEERN
C[C@@H](C=O)C[N@@H+]1CCC[C@@H](O)C1	251146297	572544055	/nfs/dbraw/zinc/54/40/55/572544055.db2.gz	XLTPMKALYNOIHZ-RKDXNWHRSA-N	0	0	171.240	0.278	10	30		ACEERN
CCOC(=O)[C@H](C=O)CC#N	238301577	572544061	/nfs/dbraw/zinc/54/40/61/572544061.db2.gz	RGOFYAQJJQJKDF-LURJTMIESA-N	0	0	155.153	0.278	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@@H](OC)O1	307557544	572544127	/nfs/dbraw/zinc/54/41/27/572544127.db2.gz	VGLLAMFONPCIAU-VQVTYTSYSA-N	0	0	144.170	0.295	10	30		ACEERN
Cn1ccc(C#CC(C)(C)O)cc1=O	307522321	572544131	/nfs/dbraw/zinc/54/41/31/572544131.db2.gz	BVCYCXHIESWAQP-UHFFFAOYSA-N	0	0	191.230	0.508	10	30		ACEERN
CC[C@@](C=O)(/C=C/C(=O)OC)C(C)=O	238300758	572544172	/nfs/dbraw/zinc/54/41/72/572544172.db2.gz	INILCEVDJYNHBE-PORFMDCZSA-N	0	0	198.218	0.900	10	30		ACEERN
C=CC[C@@H](NC)C(=O)OCC	238305068	572544182	/nfs/dbraw/zinc/54/41/82/572544182.db2.gz	KOXQEORSYOXCNQ-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C#CCCn1ccc([C@H](C)O)n1	307553874	572544196	/nfs/dbraw/zinc/54/41/96/572544196.db2.gz	RTKZHKLIZFUGJQ-QMMMGPOBSA-N	0	0	164.208	0.960	10	30		ACEERN
CON=C1C=C[C@@H](O)C1	307799124	572544204	/nfs/dbraw/zinc/54/42/04/572544204.db2.gz	GHMOSXVLQQJMAV-ZCFIWIBFSA-N	0	0	127.143	0.310	10	30		ACEERN
C#C/C(=C/C)CO	307796951	572544209	/nfs/dbraw/zinc/54/42/09/572544209.db2.gz	YQXTZBRRZNDDNS-XQRVVYSFSA-N	0	0	96.129	0.558	10	30		ACEERN
NC(=S)NN=CC1=CCCC1	307797108	572544243	/nfs/dbraw/zinc/54/42/43/572544243.db2.gz	LTTYAMYKUOAIGW-UHFFFAOYSA-N	0	0	169.253	0.916	10	30		ACEERN
CC[C@@](C=O)(SC)C(=O)OC	238300376	572544285	/nfs/dbraw/zinc/54/42/85/572544285.db2.gz	XKIRSASCSODBBC-ZETCQYMHSA-N	0	0	176.237	0.870	10	30		ACEERN
C=C[C@H](C)Sc1nnnn1C	307578932	572544291	/nfs/dbraw/zinc/54/42/91/572544291.db2.gz	ONAFLUKHQATMAU-YFKPBYRVSA-N	0	0	170.241	0.877	10	30		ACEERN
NC(=O)c1sccc1C=NO	307798516	572544304	/nfs/dbraw/zinc/54/43/04/572544304.db2.gz	MUILALDDRRAFHA-UHFFFAOYSA-N	0	0	170.193	0.655	10	30		ACEERN
C#C[C@]1(O)CC[C@@H]1C	307567767	572544457	/nfs/dbraw/zinc/54/44/57/572544457.db2.gz	UPRCDLXGXMKNIS-BQBZGAKWSA-N	0	0	110.156	0.781	10	30		ACEERN
CCO[C@@H]1C=C[C@@H](OC)[C@@H](C=O)O1	238300136	572544553	/nfs/dbraw/zinc/54/45/53/572544553.db2.gz	FNMFEDVCUCPDFH-HLTSFMKQSA-N	0	0	186.207	0.518	10	30		ACEERN
C#CC#C[C@@H](O)[C@H]1CCOC(C)(C)O1	307539300	572544582	/nfs/dbraw/zinc/54/45/82/572544582.db2.gz	UFSASQZRLIJYHH-NXEZZACHSA-N	0	0	194.230	0.526	10	30		ACEERN
C#C[C@H](CC)N[C@@H]1C[C@H](C)OC1=O	307541033	572544658	/nfs/dbraw/zinc/54/46/58/572544658.db2.gz	RPBQDQMWENHNGP-DJLDLDEBSA-N	0	0	181.235	0.692	10	30		ACEERN
CC[C@@](C=O)(CCO)CCC=O	238301209	572544662	/nfs/dbraw/zinc/54/46/62/572544662.db2.gz	BDMWEKWJYNKKMU-VIFPVBQESA-N	0	0	172.224	0.943	10	30		ACEERN
C#C[C@H](CCC)n1cnc(N)n1	307565093	572544726	/nfs/dbraw/zinc/54/47/26/572544726.db2.gz	MMGWRWVFDGUJGF-SSDOTTSWSA-N	0	0	164.212	0.835	10	30		ACEERN
C=C[C@H](O)[C@]1(C)O[C@@H]1C	307577221	572544798	/nfs/dbraw/zinc/54/47/98/572544798.db2.gz	LRSAFQGQWRLYHK-DSYKOEDSSA-N	0	0	128.171	0.711	10	30		ACEERN
C#CCC(=O)N1C[C@H](O)CC[C@H]1C	307548562	572544801	/nfs/dbraw/zinc/54/48/01/572544801.db2.gz	UZDMHVSZTNOSMG-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
CCO[C@@H]1C=C[C@H](OC)[C@@H](C=O)O1	238300111	572544828	/nfs/dbraw/zinc/54/48/28/572544828.db2.gz	FNMFEDVCUCPDFH-YIZRAAEISA-N	0	0	186.207	0.518	10	30		ACEERN
CC[C@](C#N)(CCC#N)C(N)=O	238301021	572544924	/nfs/dbraw/zinc/54/49/24/572544924.db2.gz	UOCJQTXCFWYYFK-MRVPVSSYSA-N	0	0	165.196	0.695	10	30		ACEERN
C#C[C@]1(CO)CCC(C)=C[C@H]1O	307574438	572544940	/nfs/dbraw/zinc/54/49/40/572544940.db2.gz	HDCHFRUCUKVQGK-NXEZZACHSA-N	0	0	166.220	0.699	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)N(C2CC2)C1	307509619	572545078	/nfs/dbraw/zinc/54/50/78/572545078.db2.gz	JYMCRQKNAROUFJ-MRVPVSSYSA-N	0	0	180.251	0.825	10	30		ACEERN
C=CC[C@@H](O)[C@@](O)(CO)CCC	308057525	572545099	/nfs/dbraw/zinc/54/50/99/572545099.db2.gz	VBLBWFKHIWCKHO-BDAKNGLRSA-N	0	0	174.240	0.447	10	30		ACEERN
C=C[C@H](C#C[C@H](C)O)[C@H](C)O	307532220	572545105	/nfs/dbraw/zinc/54/51/05/572545105.db2.gz	YVAZJMZZSIKRNB-XHNCKOQMSA-N	0	0	154.209	0.554	10	30		ACEERN
CC(=O)n1ncc2ncc(C#N)cc21	689664194	572545160	/nfs/dbraw/zinc/54/51/60/572545160.db2.gz	DOCSUBMKBRUOQI-UHFFFAOYSA-N	0	0	186.174	0.963	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C	307540133	572545176	/nfs/dbraw/zinc/54/51/76/572545176.db2.gz	MHYUIOJLSLWDAN-CIUDSAMLSA-N	0	0	182.219	0.687	10	30		ACEERN
C=C(COC)[C@@H](O)CC	307581154	572545193	/nfs/dbraw/zinc/54/51/93/572545193.db2.gz	FKUIABQNAPVZPL-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C[C@H](C=O)C[N@@H+]1CCC[C@@H](O)C1	251146294	572545253	/nfs/dbraw/zinc/54/52/53/572545253.db2.gz	XLTPMKALYNOIHZ-DTWKUNHWSA-N	0	0	171.240	0.278	10	30		ACEERN
C[C@H](C=O)N(C)Cc1ccn(C)n1	714490490	572545267	/nfs/dbraw/zinc/54/52/67/572545267.db2.gz	JJZHQRRMQVTGFW-MRVPVSSYSA-N	0	0	181.239	0.439	10	30		ACEERN
C#CCCNC(=S)NCC=C	307558167	572545271	/nfs/dbraw/zinc/54/52/71/572545271.db2.gz	CRXYKRBJHHEBDL-UHFFFAOYSA-N	0	0	168.265	0.660	10	30		ACEERN
C#CC[C@H](C)N1C(=O)[C@@H]2CC[C@H]2C1=O	307549664	572545370	/nfs/dbraw/zinc/54/53/70/572545370.db2.gz	XBEUKTIECMKSRP-DJLDLDEBSA-N	0	0	191.230	0.793	10	30		ACEERN
C#C[C@@H](O)c1cnc(OC)s1	307555838	572545614	/nfs/dbraw/zinc/54/56/14/572545614.db2.gz	NTBGOONNYJYDOW-RXMQYKEDSA-N	0	0	169.205	0.818	10	30		ACEERN
CCOC(=O)c1c[nH]nc1OCC#N	238303405	572545641	/nfs/dbraw/zinc/54/56/41/572545641.db2.gz	BLEOKLJPSYYJHA-UHFFFAOYSA-N	0	0	195.178	0.489	10	30		ACEERN
CC[C@](C#N)(NC=O)C(=O)OC(C)C	238303258	572545855	/nfs/dbraw/zinc/54/58/55/572545855.db2.gz	RJHCPJVIPMWDJI-SECBINFHSA-N	0	0	198.222	0.356	10	30		ACEERN
CC[C@](C=O)(SC)C(=O)OC	238305580	572545890	/nfs/dbraw/zinc/54/58/90/572545890.db2.gz	XKIRSASCSODBBC-SSDOTTSWSA-N	0	0	176.237	0.870	10	30		ACEERN
O=C1OC2=C(C1=O)C(=NO)CC=C2	308060628	572546277	/nfs/dbraw/zinc/54/62/77/572546277.db2.gz	YNBIRXGDROSFEO-UHFFFAOYSA-N	0	0	179.131	0.157	10	30		ACEERN
C#CCCC(=O)OCC#CC	307569540	572546400	/nfs/dbraw/zinc/54/64/00/572546400.db2.gz	WGEJFDGCSSEYPW-UHFFFAOYSA-N	0	0	150.177	0.966	10	30		ACEERN
CCOC(C#CC#CC=O)OCC	238309741	572546422	/nfs/dbraw/zinc/54/64/22/572546422.db2.gz	PXKVMNJMERFTJM-UHFFFAOYSA-N	0	0	180.203	0.591	10	30		ACEERN
C#CC[C@H](O)C#CCO[C@H](C)OCC	238306254	572546569	/nfs/dbraw/zinc/54/65/69/572546569.db2.gz	ZTKHYPHWHHAPBG-MNOVXSKESA-N	0	0	196.246	0.773	10	30		ACEERN
CCOC(C#CC#CCCO)OCC	238309753	572546585	/nfs/dbraw/zinc/54/65/85/572546585.db2.gz	GGQFGYVMFHXHRQ-UHFFFAOYSA-N	0	0	196.246	0.775	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@@H]1C[C@H](C(=O)[O-])CO1	714023718	572546648	/nfs/dbraw/zinc/54/66/48/572546648.db2.gz	CDLNDIFDRRXAME-CIUDSAMLSA-N	0	0	199.250	0.640	10	30		ACEERN
CC(=NO)c1c(C)nc(C)[nH]c1=O	308059656	572546766	/nfs/dbraw/zinc/54/67/66/572546766.db2.gz	BTYWDVLKKQIJPL-UHFFFAOYSA-N	0	0	181.195	0.997	10	30		ACEERN
CC[C@]1(CC=O)C[C@H](CO)OC1=O	238309388	572546803	/nfs/dbraw/zinc/54/68/03/572546803.db2.gz	IWXDKSMVDIDJIE-APPZFPTMSA-N	0	0	186.207	0.280	10	30		ACEERN
C[C@](C#N)(C[C@H]1CCCO1)NCCO	689740910	572546825	/nfs/dbraw/zinc/54/68/25/572546825.db2.gz	NUDMZLGKLAIAHU-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[C@@H](C=O)CN1CCCC1=O	238305883	572546847	/nfs/dbraw/zinc/54/68/47/572546847.db2.gz	BAOMSAQGPKUWRZ-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
C#CC(=O)Nc1cn(C)nc1C	307522969	572546952	/nfs/dbraw/zinc/54/69/52/572546952.db2.gz	QBNLNACURLCFCN-UHFFFAOYSA-N	0	0	163.180	0.300	10	30		ACEERN
C[C@@](C#N)(C[C@@H]1CCCO1)NCCO	689740912	572546969	/nfs/dbraw/zinc/54/69/69/572546969.db2.gz	NUDMZLGKLAIAHU-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
C=CCNC(=O)C[C@@H](O)CC	238306027	572546993	/nfs/dbraw/zinc/54/69/93/572546993.db2.gz	ALPDJPOKHPFWJT-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C[C@@](C#N)(C[C@H]1CCCO1)NCCO	689740916	572547092	/nfs/dbraw/zinc/54/70/92/572547092.db2.gz	NUDMZLGKLAIAHU-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
CCOC(=NOC(=O)NC)OCC	238309703	572547123	/nfs/dbraw/zinc/54/71/23/572547123.db2.gz	VEXRCFLFOFKGQN-UHFFFAOYSA-N	0	0	190.199	0.686	10	30		ACEERN
C#CCC(=O)N1C[C@H](O)CC[C@@H]1C	307548560	572547166	/nfs/dbraw/zinc/54/71/66/572547166.db2.gz	UZDMHVSZTNOSMG-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@H]1C[C@@H](C(=O)[O-])CO1	714023722	572548775	/nfs/dbraw/zinc/54/87/75/572548775.db2.gz	CDLNDIFDRRXAME-DJLDLDEBSA-N	0	0	199.250	0.640	10	30		ACEERN
C#CCON=c1cc[nH]cc1C#N	307575866	572547329	/nfs/dbraw/zinc/54/73/29/572547329.db2.gz	LCQRVFQYNKSWQW-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
CN(C)C(=O)NCC(C)(C)C=O	238306706	572547357	/nfs/dbraw/zinc/54/73/57/572547357.db2.gz	NFYBAUKOPKLYFQ-UHFFFAOYSA-N	0	0	172.228	0.483	10	30		ACEERN
CNOC(=O)[C@H](N)Cc1ccccc1	238309830	572547368	/nfs/dbraw/zinc/54/73/68/572547368.db2.gz	LMMKMBKLMXBUSQ-SECBINFHSA-N	0	0	194.234	0.234	10	30		ACEERN
CC[C@H](CO)O[C@H](C)[C@@H]1CO1	238310485	572547400	/nfs/dbraw/zinc/54/74/00/572547400.db2.gz	HWOVNRNNNJTNOK-PRJMDXOYSA-N	0	0	160.213	0.561	10	30		ACEERN
C[C@H](C#N)Cc1ncno1	235146806	572547408	/nfs/dbraw/zinc/54/74/08/572547408.db2.gz	KYYVOWSQEVFDSG-YFKPBYRVSA-N	0	0	137.142	0.772	10	30		ACEERN
C=C(C)CS(=O)(=O)NC1CC1	307566137	572547409	/nfs/dbraw/zinc/54/74/09/572547409.db2.gz	NWMXMZYRRQLRCC-UHFFFAOYSA-N	0	0	175.253	0.644	10	30		ACEERN
CC=NN1CCNC1=O	307800562	572547481	/nfs/dbraw/zinc/54/74/81/572547481.db2.gz	BHOQKLFVLUOCRJ-UHFFFAOYSA-N	0	0	127.147	0.017	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H](OC)O1	307557540	572547562	/nfs/dbraw/zinc/54/75/62/572547562.db2.gz	VGLLAMFONPCIAU-DSYKOEDSSA-N	0	0	144.170	0.295	10	30		ACEERN
C=CC[C@H](O)Cn1cncn1	307575990	572547597	/nfs/dbraw/zinc/54/75/97/572547597.db2.gz	ACDPBLYGUKJBMH-ZETCQYMHSA-N	0	0	153.185	0.215	10	30		ACEERN
CCOC(OCC)C(=O)CC#N	238310276	572547610	/nfs/dbraw/zinc/54/76/10/572547610.db2.gz	XRBFNYIUZAINAD-UHFFFAOYSA-N	0	0	171.196	0.868	10	30		ACEERN
C=C[C@H]1CC(=O)NC[C@H]1[C@H](C)O	307530460	572547686	/nfs/dbraw/zinc/54/76/86/572547686.db2.gz	VNHPDCLMZPQYNB-FXQIFTODSA-N	0	0	169.224	0.306	10	30		ACEERN
C=C1[C@H]2[C@@H](O)C[C@H]3[C@@H](O)C[C@@H]1[C@@H]23	307528820	572547704	/nfs/dbraw/zinc/54/77/04/572547704.db2.gz	LCYVTUZWEQGYSE-CZGZKWGZSA-N	0	0	166.220	0.550	10	30		ACEERN
CC[C@H](CO)O[C@@H](C)[C@@H]1CO1	238310473	572547793	/nfs/dbraw/zinc/54/77/93/572547793.db2.gz	HWOVNRNNNJTNOK-RNJXMRFFSA-N	0	0	160.213	0.561	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@H]1C[C@H](C(=O)[O-])CO1	714023724	572547802	/nfs/dbraw/zinc/54/78/02/572547802.db2.gz	CDLNDIFDRRXAME-XHNCKOQMSA-N	0	0	199.250	0.640	10	30		ACEERN
C#C[C@H](O)C#CC(OCC)OCC	238309936	572547807	/nfs/dbraw/zinc/54/78/07/572547807.db2.gz	YKXANMXVVAHWKR-VIFPVBQESA-N	0	0	182.219	0.383	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1[C@H](C)C1(F)F	307511554	572547841	/nfs/dbraw/zinc/54/78/41/572547841.db2.gz	PDXMMBOZWANTJG-BQBZGAKWSA-N	0	0	187.189	0.979	10	30		ACEERN
CN[C@H](C#N)CO[C@H]1CCCCO1	238306249	572547869	/nfs/dbraw/zinc/54/78/69/572547869.db2.gz	ZGEUMSBCBMFUJP-BDAKNGLRSA-N	0	0	184.239	0.641	10	30		ACEERN
C#CCN(C)[C@H]1C[C@H](C)OC1=O	307520962	572547875	/nfs/dbraw/zinc/54/78/75/572547875.db2.gz	SIAQZXOLQOXNHX-YUMQZZPRSA-N	0	0	167.208	0.255	10	30		ACEERN
CCO[C@@](C)(C=O)SCCO	238306063	572547888	/nfs/dbraw/zinc/54/78/88/572547888.db2.gz	DLKAMLVDXJVZTA-SSDOTTSWSA-N	0	0	178.253	0.664	10	30		ACEERN
C#C[C@@](CO)(OCC)c1ccccn1	238306129	572548074	/nfs/dbraw/zinc/54/80/74/572548074.db2.gz	ADYPLOHXAYLLJD-NSHDSACASA-N	0	0	191.230	0.939	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@@H]1C[C@@H](C(=O)[O-])CO1	714023726	572548185	/nfs/dbraw/zinc/54/81/85/572548185.db2.gz	CDLNDIFDRRXAME-YIZRAAEISA-N	0	0	199.250	0.640	10	30		ACEERN
C[C@](C#N)(C[C@@H]1CCCO1)NCCO	689740914	572548205	/nfs/dbraw/zinc/54/82/05/572548205.db2.gz	NUDMZLGKLAIAHU-VHSXEESVSA-N	0	0	198.266	0.420	10	30		ACEERN
CCO[C@@H](C)OC1([C@@H](N)C#N)CC1	238306112	572548265	/nfs/dbraw/zinc/54/82/65/572548265.db2.gz	UFOMDKBUQKXAFZ-SFYZADRCSA-N	0	0	184.239	0.769	10	30		ACEERN
C=C[C@H](O)[C@]1(C)O[C@H]1C	307577222	572548305	/nfs/dbraw/zinc/54/83/05/572548305.db2.gz	LRSAFQGQWRLYHK-LYFYHCNISA-N	0	0	128.171	0.711	10	30		ACEERN
C=C1C[C@H](O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]12	307532256	572548351	/nfs/dbraw/zinc/54/83/51/572548351.db2.gz	ZADIJRJUOHTXHQ-LNFKQOIKSA-N	0	0	196.246	0.977	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]1C1CC1	307559232	572548355	/nfs/dbraw/zinc/54/83/55/572548355.db2.gz	WVLGYKIVEZGZDG-IUCAKERBSA-N	0	0	163.220	0.782	10	30		ACEERN
C=CC[NH2+]CC(C)(C)C(=O)[O-]	84427192	572548359	/nfs/dbraw/zinc/54/83/59/572548359.db2.gz	CPZNGWLMQFZNMQ-UHFFFAOYSA-N	0	0	157.213	0.873	10	30		ACEERN
C#C[C@H](Nc1ncnc(N)n1)C(C)C	307589560	572548443	/nfs/dbraw/zinc/54/84/43/572548443.db2.gz	ALVYUIQKINHMHN-ZETCQYMHSA-N	0	0	191.238	0.524	10	30		ACEERN
C[NH2+][C@@H](CON=C(C)C)C(=O)[O-]	238306115	572548450	/nfs/dbraw/zinc/54/84/50/572548450.db2.gz	WQEGPBKZRTWOJJ-LURJTMIESA-N	0	0	174.200	0.071	10	30		ACEERN
CC[C@]1(CC=O)C[C@@H](CO)OC1=O	238309377	572548513	/nfs/dbraw/zinc/54/85/13/572548513.db2.gz	IWXDKSMVDIDJIE-CBAPKCEASA-N	0	0	186.207	0.280	10	30		ACEERN
N#CCc1ccn(-c2cncnc2)n1	74281740	572548550	/nfs/dbraw/zinc/54/85/50/572548550.db2.gz	FIZHDOZIXZBUCF-UHFFFAOYSA-N	0	0	185.190	0.728	10	30		ACEERN
CN[C@H](C#N)CO[C@@H]1CCCCO1	238306168	572548561	/nfs/dbraw/zinc/54/85/61/572548561.db2.gz	ZGEUMSBCBMFUJP-RKDXNWHRSA-N	0	0	184.239	0.641	10	30		ACEERN
CCO[C@@H](C)OCC#C[C@H](C)O	238306269	572548566	/nfs/dbraw/zinc/54/85/66/572548566.db2.gz	UWGFEUHZLOIAIY-DTWKUNHWSA-N	0	0	172.224	0.770	10	30		ACEERN
C=CCOC[C@H](O)CN(C)CC#N	238306511	572548739	/nfs/dbraw/zinc/54/87/39/572548739.db2.gz	AQOKIHISHQPUKJ-SECBINFHSA-N	0	0	184.239	0.005	10	30		ACEERN
C#CCN(CC(F)(F)F)[S@](C)=O	689666382	572550479	/nfs/dbraw/zinc/55/04/79/572550479.db2.gz	NIWUOYOHICZVSA-LBPRGKRZSA-N	0	0	199.197	0.777	10	30		ACEERN
C#CCC(=O)NC1CCC(CO)CC1	307523021	572548753	/nfs/dbraw/zinc/54/87/53/572548753.db2.gz	YRUUGQNCSQJJSI-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(C)[C@]1(O)CC[C@H]1O	307544491	572548790	/nfs/dbraw/zinc/54/87/90/572548790.db2.gz	WHIGZWFKYLFSJE-RNFRBKRXSA-N	0	0	128.171	0.448	10	30		ACEERN
CNOC(=O)[C@@H](N)Cc1ccccc1	238309806	572548861	/nfs/dbraw/zinc/54/88/61/572548861.db2.gz	LMMKMBKLMXBUSQ-VIFPVBQESA-N	0	0	194.234	0.234	10	30		ACEERN
CCO[C@@H](C)OC1([C@H](N)C#N)CC1	238306137	572548893	/nfs/dbraw/zinc/54/88/93/572548893.db2.gz	UFOMDKBUQKXAFZ-HTQZYQBOSA-N	0	0	184.239	0.769	10	30		ACEERN
C=CCOC(=O)[C@@H](NC)C(C)C	238314266	572550998	/nfs/dbraw/zinc/55/09/98/572550998.db2.gz	LWJKOWGWVAOQQP-QMMMGPOBSA-N	0	0	171.240	0.960	10	30		ACEERN
CCOC(=NNC(N)=S)OCC	238309684	572548909	/nfs/dbraw/zinc/54/89/09/572548909.db2.gz	XZYRUUVICAUPKL-UHFFFAOYSA-N	0	0	191.256	0.164	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@](C)(O)C(C)C	307531542	572548933	/nfs/dbraw/zinc/54/89/33/572548933.db2.gz	XNVLVJRWDRINSU-WCBMZHEXSA-N	0	0	183.251	0.531	10	30		ACEERN
C#C[C@@H](O)C#CC(OCC)OCC	238310075	572548938	/nfs/dbraw/zinc/54/89/38/572548938.db2.gz	YKXANMXVVAHWKR-SECBINFHSA-N	0	0	182.219	0.383	10	30		ACEERN
CCO[C@@H](C)OCC#CCCO	238306187	572548947	/nfs/dbraw/zinc/54/89/47/572548947.db2.gz	DSVSPMFMVZWPOO-SECBINFHSA-N	0	0	172.224	0.771	10	30		ACEERN
C#CCCNc1nnc(CO)s1	307535926	572548960	/nfs/dbraw/zinc/54/89/60/572548960.db2.gz	IKHHDYXUZYRRNE-UHFFFAOYSA-N	0	0	183.236	0.466	10	30		ACEERN
CC[C@@H](C=O)CN1CCOCC1	238305916	572549017	/nfs/dbraw/zinc/54/90/17/572549017.db2.gz	SITFNPCUKSTKLP-SECBINFHSA-N	0	0	171.240	0.544	10	30		ACEERN
N#CCc1c[nH]c(-c2ccncn2)n1	74281735	572549047	/nfs/dbraw/zinc/54/90/47/572549047.db2.gz	LFLCXIIRMFZREP-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
C=CCOC[C@@H](O)CN(C)CC#N	238306524	572549073	/nfs/dbraw/zinc/54/90/73/572549073.db2.gz	AQOKIHISHQPUKJ-VIFPVBQESA-N	0	0	184.239	0.005	10	30		ACEERN
C[C@H](C#N)CNCc1cnco1	84415011	572549085	/nfs/dbraw/zinc/54/90/85/572549085.db2.gz	WZNXOJKLXLHPEY-SSDOTTSWSA-N	0	0	165.196	0.924	10	30		ACEERN
C#C[C@]1(O)CC[C@H]1C	307567770	572549125	/nfs/dbraw/zinc/54/91/25/572549125.db2.gz	UPRCDLXGXMKNIS-RQJHMYQMSA-N	0	0	110.156	0.781	10	30		ACEERN
C=CCCC(=O)N[C@@H](O)CC	238309317	572549146	/nfs/dbraw/zinc/54/91/46/572549146.db2.gz	ZBXBLGVYRIAYAF-ZETCQYMHSA-N	0	0	157.213	0.797	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)[C@H](OC)O1	307543905	572549225	/nfs/dbraw/zinc/54/92/25/572549225.db2.gz	VGLLAMFONPCIAU-FSDSQADBSA-N	0	0	144.170	0.295	10	30		ACEERN
Cc1ncn(-c2ccncn2)c1C#N	74281737	572549325	/nfs/dbraw/zinc/54/93/25/572549325.db2.gz	PYADERJILRCPSV-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC(=NO)[C@@H](C)S(C)(=O)=O	307801200	572551724	/nfs/dbraw/zinc/55/17/24/572551724.db2.gz	KBKXFGNHAMAPTK-RXMQYKEDSA-N	0	0	165.214	0.270	10	30		ACEERN
CCOC(OCC)[C@@H](N)C#N	238311728	572549735	/nfs/dbraw/zinc/54/97/35/572549735.db2.gz	PKXZFSFEYMRMIU-LURJTMIESA-N	0	0	158.201	0.236	10	30		ACEERN
CC[C@@H](C#N)N(O)[C@@H](NC=O)C(C)C	238314773	572549834	/nfs/dbraw/zinc/54/98/34/572549834.db2.gz	AJVRXGFUVHKRPC-DTWKUNHWSA-N	0	0	199.254	0.708	10	30		ACEERN
CCOC(OCC)[C@H](O)CS	238313233	572549866	/nfs/dbraw/zinc/54/98/66/572549866.db2.gz	CXRDIIQITONQAX-ZCFIWIBFSA-N	0	0	180.269	0.676	10	30		ACEERN
C=CCNC(=O)N1CCC(=O)[C@@H](C)C1	307541516	572549945	/nfs/dbraw/zinc/54/99/45/572549945.db2.gz	OBLCUDLCYIFDJJ-QMMMGPOBSA-N	0	0	196.250	0.793	10	30		ACEERN
C=C(COC)[C@H](O)CC	307581153	572550018	/nfs/dbraw/zinc/55/00/18/572550018.db2.gz	FKUIABQNAPVZPL-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C#CCOC(=O)N[C@H]1C[C@H](O)C1(C)C	307532922	572550090	/nfs/dbraw/zinc/55/00/90/572550090.db2.gz	GSGAVZXDLTZBRP-YUMQZZPRSA-N	0	0	197.234	0.505	10	30		ACEERN
CCOCCC(=O)C=C(C)N	307802611	572550137	/nfs/dbraw/zinc/55/01/37/572550137.db2.gz	QRRLUQZAZOWPNV-VOTSOKGWSA-N	0	0	157.213	0.845	10	30		ACEERN
CC[C@H](O)[C@@H](O)C/C=C/C(C)=O	238311155	572550483	/nfs/dbraw/zinc/55/04/83/572550483.db2.gz	JIPLPTCTYFGSDW-HXQNXIEXSA-N	0	0	172.224	0.654	10	30		ACEERN
CCOC(OCC)[C@H](N)C#N	238312997	572550624	/nfs/dbraw/zinc/55/06/24/572550624.db2.gz	PKXZFSFEYMRMIU-ZCFIWIBFSA-N	0	0	158.201	0.236	10	30		ACEERN
C[C@@H](C#N)CNCc1cnco1	84415014	572550637	/nfs/dbraw/zinc/55/06/37/572550637.db2.gz	WZNXOJKLXLHPEY-ZETCQYMHSA-N	0	0	165.196	0.924	10	30		ACEERN
C=C1CO[C@H]2[C@H]1CCN2C(C)=O	307509127	572552475	/nfs/dbraw/zinc/55/24/75/572552475.db2.gz	UXXLQEFDYHPXNE-IUCAKERBSA-N	0	0	167.208	0.767	10	30		ACEERN
C#CCOC(=O)N[C@@H]1C[C@@H](O)C1(C)C	307528404	572550670	/nfs/dbraw/zinc/55/06/70/572550670.db2.gz	GSGAVZXDLTZBRP-HTQZYQBOSA-N	0	0	197.234	0.505	10	30		ACEERN
C/C=C\C(=O)N(C)CC#N	307802190	572550916	/nfs/dbraw/zinc/55/09/16/572550916.db2.gz	XYEGFZXWHMBNGG-ARJAWSKDSA-N	0	0	138.170	0.544	10	30		ACEERN
CC(C)(C)/N=C(\C#N)C(N)=O	307802626	572551047	/nfs/dbraw/zinc/55/10/47/572551047.db2.gz	QSRZYESLJSHDGT-BJMVGYQFSA-N	0	0	153.185	0.235	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H]1C1CC1	307559230	572551194	/nfs/dbraw/zinc/55/11/94/572551194.db2.gz	WVLGYKIVEZGZDG-BDAKNGLRSA-N	0	0	163.220	0.782	10	30		ACEERN
N#CCCC(=O)c1ccncn1	69638279	572551214	/nfs/dbraw/zinc/55/12/14/572551214.db2.gz	FYQMHMKWCNKORH-UHFFFAOYSA-N	0	0	161.164	0.963	10	30		ACEERN
CC(=NO)[C@H](C)S(C)(=O)=O	307801206	572551329	/nfs/dbraw/zinc/55/13/29/572551329.db2.gz	KBKXFGNHAMAPTK-YFKPBYRVSA-N	0	0	165.214	0.270	10	30		ACEERN
CN[C@@H](C#N)CO[C@@H]1CCCCO1	238310972	572551405	/nfs/dbraw/zinc/55/14/05/572551405.db2.gz	ZGEUMSBCBMFUJP-DTWKUNHWSA-N	0	0	184.239	0.641	10	30		ACEERN
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C#CC(=O)NC1CC(OCC)C1	307517899	572551540	/nfs/dbraw/zinc/55/15/40/572551540.db2.gz	JXDBZPZDQWZEDB-UHFFFAOYSA-N	0	0	167.208	0.303	10	30		ACEERN
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C#C[C@H](CC)N[C@@H]1C[C@@H](C)OC1=O	307541035	572551571	/nfs/dbraw/zinc/55/15/71/572551571.db2.gz	RPBQDQMWENHNGP-IWSPIJDZSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCONCCC=C	307549402	572551613	/nfs/dbraw/zinc/55/16/13/572551613.db2.gz	NKVMBTSGWRTTKX-UHFFFAOYSA-N	0	0	125.171	0.717	10	30		ACEERN
C#C[C@H](O)c1cnc(OC)s1	307555841	572551684	/nfs/dbraw/zinc/55/16/84/572551684.db2.gz	NTBGOONNYJYDOW-YFKPBYRVSA-N	0	0	169.205	0.818	10	30		ACEERN
CC[C@H](C)C(=O)CN(CC#N)CC#N	87535611	572551715	/nfs/dbraw/zinc/55/17/15/572551715.db2.gz	FVDOWJBVRVDBGB-VIFPVBQESA-N	0	0	193.250	0.951	10	30		ACEERN
C=C[C@H](O)[C@H](C)CNC(=O)OC	238313392	572551872	/nfs/dbraw/zinc/55/18/72/572551872.db2.gz	DORFJWIHYPGJEA-RQJHMYQMSA-N	0	0	173.212	0.525	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1ccsn1	307580823	572551892	/nfs/dbraw/zinc/55/18/92/572551892.db2.gz	YWWZJPHLJKHNTH-ZCFIWIBFSA-N	0	0	180.232	0.676	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H]2C[C@H](O)[C@H]1C2	307598268	572551962	/nfs/dbraw/zinc/55/19/62/572551962.db2.gz	OQUCRGWQXQXAOR-RGOKHQFPSA-N	0	0	195.262	0.696	10	30		ACEERN
C=C[C@@H](O)[C@H](C)CNC(=O)OC	238313405	572552051	/nfs/dbraw/zinc/55/20/51/572552051.db2.gz	DORFJWIHYPGJEA-RNFRBKRXSA-N	0	0	173.212	0.525	10	30		ACEERN
C=CCNC(=O)NC(=O)[C@H](C#N)CC	238314238	572552425	/nfs/dbraw/zinc/55/24/25/572552425.db2.gz	HIAWYUGXFHDUFX-ZETCQYMHSA-N	0	0	195.222	0.548	10	30		ACEERN
CN[C@@H](C#N)CO[C@H]1CCCCO1	238311019	572552264	/nfs/dbraw/zinc/55/22/64/572552264.db2.gz	ZGEUMSBCBMFUJP-IUCAKERBSA-N	0	0	184.239	0.641	10	30		ACEERN
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C#CCN(CC(F)(F)F)[S@@](C)=O	689666378	572552499	/nfs/dbraw/zinc/55/24/99/572552499.db2.gz	NIWUOYOHICZVSA-GFCCVEGCSA-N	0	0	199.197	0.777	10	30		ACEERN
CC[C@H](O)[C@H](O)CCCC=O	238314404	572552587	/nfs/dbraw/zinc/55/25/87/572552587.db2.gz	GMBULXFTWUEXKQ-JGVFFNPUSA-N	0	0	160.213	0.487	10	30		ACEERN
CC[C@H](O)[C@@H](O)CCCC=O	238311193	572552766	/nfs/dbraw/zinc/55/27/66/572552766.db2.gz	GMBULXFTWUEXKQ-YUMQZZPRSA-N	0	0	160.213	0.487	10	30		ACEERN
C#C[C@H]([C@H](C)O)[C@@H](C)CO	307561869	572552856	/nfs/dbraw/zinc/55/28/56/572552856.db2.gz	ZEEDLRJOZWRUBB-FXQIFTODSA-N	0	0	142.198	0.245	10	30		ACEERN
C#CCN(C)[C@@H]1C[C@H](C)OC1=O	307520960	572553279	/nfs/dbraw/zinc/55/32/79/572553279.db2.gz	SIAQZXOLQOXNHX-JGVFFNPUSA-N	0	0	167.208	0.255	10	30		ACEERN
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C=CC[C@@H]1O[C@H](C)O[C@H]1CO	307525650	572553087	/nfs/dbraw/zinc/55/30/87/572553087.db2.gz	JLGJRRGRTSGBBM-FXQIFTODSA-N	0	0	158.197	0.685	10	30		ACEERN
CC[C@H](C)C(C)=NNS(C)(=O)=O	308061072	572554181	/nfs/dbraw/zinc/55/41/81/572554181.db2.gz	WHURANQHNGKTJL-LURJTMIESA-N	0	0	192.284	0.958	10	30		ACEERN
CC[C@@H](C)C(C)=NNS(C)(=O)=O	308061074	572554183	/nfs/dbraw/zinc/55/41/83/572554183.db2.gz	WHURANQHNGKTJL-ZCFIWIBFSA-N	0	0	192.284	0.958	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC1CC(O)C1	84444790	572553296	/nfs/dbraw/zinc/55/32/96/572553296.db2.gz	GBHUWTZTKRCNHF-UEJVZZJDSA-N	0	0	196.250	0.566	10	30		ACEERN
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CC[C@H](C#N)C(=O)NCC1CC(O)C1	84449662	572553475	/nfs/dbraw/zinc/55/34/75/572553475.db2.gz	PMMHYNYJQCFKSY-QJAFJHJLSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CCO[C@@H](C(C)=O)C(=O)OC	238325808	572560611	/nfs/dbraw/zinc/56/06/11/572560611.db2.gz	NZJLZUBFMVGOFX-ZETCQYMHSA-N	0	0	172.180	0.320	10	30		ACEERN
C=CCOC(=O)NC1CC(O)C1	84442317	572553749	/nfs/dbraw/zinc/55/37/49/572553749.db2.gz	LCDGLFOHOUGUGX-UHFFFAOYSA-N	0	0	171.196	0.422	10	30		ACEERN
CC(=NO)C(C)(C)CO	307805261	572553752	/nfs/dbraw/zinc/55/37/52/572553752.db2.gz	KLKAHQUKJMAQFU-UHFFFAOYSA-N	0	0	131.175	0.855	10	30		ACEERN
C=C[C@H](C)[C@H](NC)C(=O)OC	238314161	572553780	/nfs/dbraw/zinc/55/37/80/572553780.db2.gz	SFWZXDTXMLBOQE-BQBZGAKWSA-N	0	0	157.213	0.570	10	30		ACEERN
CCOC/C=C/[C@@](N)(C#N)CF	238315409	572553820	/nfs/dbraw/zinc/55/38/20/572553820.db2.gz	NOWUNXDLNLNFLP-RTMURIBGSA-N	0	0	172.203	0.770	10	30		ACEERN
CC=NN(CCC)CCO	307805676	572554309	/nfs/dbraw/zinc/55/43/09/572554309.db2.gz	MODGWMGGJCXOQR-UHFFFAOYSA-N	0	0	144.218	0.696	10	30		ACEERN
CC(C)CC(=O)C(=O)CN(C)C	238318017	572553847	/nfs/dbraw/zinc/55/38/47/572553847.db2.gz	XKGJKHSAUGQGIG-SECBINFHSA-N	0	0	171.240	0.444	10	30		ACEERN
C=C[C@H](O)[C@]12CCC[C@H]1O2	307573707	572553855	/nfs/dbraw/zinc/55/38/55/572553855.db2.gz	GEFPXDFRBHBVSM-XLPZGREQSA-N	0	0	140.182	0.855	10	30		ACEERN
C#CC(=O)N1CCC(C)(CO)CC1	307573793	572554103	/nfs/dbraw/zinc/55/41/03/572554103.db2.gz	GNNUAGGTOAVEDW-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
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CC[C@@H](C)C(=O)CN(CC#N)CC#N	87535609	572554358	/nfs/dbraw/zinc/55/43/58/572554358.db2.gz	FVDOWJBVRVDBGB-SECBINFHSA-N	0	0	193.250	0.951	10	30		ACEERN
CCOC/C=C/[C@](N)(C#N)CF	238315395	572554361	/nfs/dbraw/zinc/55/43/61/572554361.db2.gz	NOWUNXDLNLNFLP-MPJRPATESA-N	0	0	172.203	0.770	10	30		ACEERN
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CN1CN(CCCC=O)CN(C)C1=O	238315220	572554454	/nfs/dbraw/zinc/55/44/54/572554454.db2.gz	HDNMRSCULGGHPR-UHFFFAOYSA-N	0	0	199.254	0.180	10	30		ACEERN
CCOC1=C(OCC)[C@H](O)C1=O	238317178	572554443	/nfs/dbraw/zinc/55/44/43/572554443.db2.gz	SDEGFJYOPJXTEG-RXMQYKEDSA-N	0	0	172.180	0.215	10	30		ACEERN
CC[C@@H](C#N)NCC1CC(O)C1	84448695	572554553	/nfs/dbraw/zinc/55/45/53/572554553.db2.gz	YBMQFXAHMBUYNX-MGURRDGZSA-N	0	0	168.240	0.649	10	30		ACEERN
CO[C@H](C)CNC(=O)[C@H](C)S	234765434	572554567	/nfs/dbraw/zinc/55/45/67/572554567.db2.gz	ZLPDKUUGMLGENG-RITPCOANSA-N	0	0	177.269	0.456	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC1CC(O)C1	84444791	572554570	/nfs/dbraw/zinc/55/45/70/572554570.db2.gz	GBHUWTZTKRCNHF-AFPNSQJFSA-N	0	0	196.250	0.566	10	30		ACEERN
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C#C/C=C\[C@H](O)CCCO	307805606	572554780	/nfs/dbraw/zinc/55/47/80/572554780.db2.gz	MLLQSRWNHUXJBN-NHLYECAPSA-N	0	0	140.182	0.309	10	30		ACEERN
C#CCN1C(=O)[C@@H]2CC[C@H]2C1=O	307580582	572554808	/nfs/dbraw/zinc/55/48/08/572554808.db2.gz	YAAIMUPUXUDJFM-RNFRBKRXSA-N	0	0	163.176	0.015	10	30		ACEERN
C#CCSc1nnc(C2CC2)n1N	307579398	572554953	/nfs/dbraw/zinc/55/49/53/572554953.db2.gz	PPIAIYNCDVNCCP-UHFFFAOYSA-N	0	0	194.263	0.595	10	30		ACEERN
C#C[C@H](O)[C@@H](O)CCC=C	307576705	572555082	/nfs/dbraw/zinc/55/50/82/572555082.db2.gz	KLQXJKZAGMCJDU-YUMQZZPRSA-N	0	0	140.182	0.308	10	30		ACEERN
C=C(CC(=O)OC)C[C@@H]1CC(=O)N1	238318225	572555136	/nfs/dbraw/zinc/55/51/36/572555136.db2.gz	WUYPGPYQNLPHFG-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
CC[C@@H](C#N)C(=O)NCC1CC(O)C1	84449661	572555170	/nfs/dbraw/zinc/55/51/70/572555170.db2.gz	PMMHYNYJQCFKSY-MGURRDGZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(C)CC(=O)N1CC(O)C1	307581165	572555181	/nfs/dbraw/zinc/55/51/81/572555181.db2.gz	FLVJTMAGGBIHQM-UHFFFAOYSA-N	0	0	155.197	0.156	10	30		ACEERN
C=C(C)C[C@@H](C#CC=O)NC(=O)OC	238316223	572555205	/nfs/dbraw/zinc/55/52/05/572555205.db2.gz	OHVHGLCQEQJWHB-SECBINFHSA-N	0	0	195.218	0.880	10	30		ACEERN
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CC(C)NC(=O)c1onc(C#N)c1N	77003594	572555271	/nfs/dbraw/zinc/55/52/71/572555271.db2.gz	XUNBTHHPKHOHOE-UHFFFAOYSA-N	0	0	194.194	0.267	10	30		ACEERN
C=C[C@H](C)[NH+]1CC(C(=O)NC)C1	307525574	572555299	/nfs/dbraw/zinc/55/52/99/572555299.db2.gz	RCHVELSKXSZKJB-ZETCQYMHSA-N	0	0	168.240	0.239	10	30		ACEERN
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CC[C@H](O)[C@H]1C[C@@H](CC=O)C(=O)O1	238315304	572555396	/nfs/dbraw/zinc/55/53/96/572555396.db2.gz	SGIXNYXLQZBXJL-GJMOJQLCSA-N	0	0	186.207	0.278	10	30		ACEERN
C[C@H]1NC(=O)CSC1=NO	307807431	572555417	/nfs/dbraw/zinc/55/54/17/572555417.db2.gz	BPSAJFVZDPGIEF-GSVOUGTGSA-N	0	0	160.198	0.026	10	30		ACEERN
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CC[C@H](C#N)NCC1CC(O)C1	84448697	572555567	/nfs/dbraw/zinc/55/55/67/572555567.db2.gz	YBMQFXAHMBUYNX-QJAFJHJLSA-N	0	0	168.240	0.649	10	30		ACEERN
CCC(=NO)[C@H](O)CC	307804253	572555576	/nfs/dbraw/zinc/55/55/76/572555576.db2.gz	JYCWLTUXBOMDKT-ZCFIWIBFSA-N	0	0	131.175	0.998	10	30		ACEERN
C#CC[C@H](N)C(=O)c1ccsn1	307580822	572555653	/nfs/dbraw/zinc/55/56/53/572555653.db2.gz	YWWZJPHLJKHNTH-LURJTMIESA-N	0	0	180.232	0.676	10	30		ACEERN
C=C[C@H](C)[C@H](C#CC=O)NC(=O)OC	238315284	572555787	/nfs/dbraw/zinc/55/57/87/572555787.db2.gz	QAUKYEIJSZLRBR-IUCAKERBSA-N	0	0	195.218	0.735	10	30		ACEERN
CCC(=NO)[C@@H](O)CC	307804252	572555952	/nfs/dbraw/zinc/55/59/52/572555952.db2.gz	JYCWLTUXBOMDKT-LURJTMIESA-N	0	0	131.175	0.998	10	30		ACEERN
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CCOC(=NC(N)=O)N(C)C	307809622	572558681	/nfs/dbraw/zinc/55/86/81/572558681.db2.gz	YVAZOSFVOQMINE-UHFFFAOYSA-N	0	0	159.189	0.019	10	30		ACEERN
CCCNC(=O)c1onc(C#N)c1N	77003993	572556267	/nfs/dbraw/zinc/55/62/67/572556267.db2.gz	GCCCAROHXBSVJJ-UHFFFAOYSA-N	0	0	194.194	0.268	10	30		ACEERN
C#CCCC(=O)N1CC(F)C1	307577234	572556288	/nfs/dbraw/zinc/55/62/88/572556288.db2.gz	LSZZCDKSYNNTDA-UHFFFAOYSA-N	0	0	155.172	0.580	10	30		ACEERN
C/C=C\C[C@@H]1O[C@@H]1CO	307809713	572556724	/nfs/dbraw/zinc/55/67/24/572556724.db2.gz	MXUYNAFXSLYXMX-OCVLADFVSA-N	0	0	128.171	0.712	10	30		ACEERN
CN(CC1CC(O)C1)C(=O)CC#N	84452602	572556753	/nfs/dbraw/zinc/55/67/53/572556753.db2.gz	HBFTUOLBXAWBJB-UHFFFAOYSA-N	0	0	182.223	0.129	10	30		ACEERN
CC=C(C)C(=O)CC(=O)OC	238320234	572556805	/nfs/dbraw/zinc/55/68/05/572556805.db2.gz	WXWOWPNGFFTDTF-ZCFIWIBFSA-N	0	0	156.181	0.941	10	30		ACEERN
COC(=O)CC(=O)C1=CNCCC1	238318570	572556836	/nfs/dbraw/zinc/55/68/36/572556836.db2.gz	OTFCDPKLHVTZTH-UHFFFAOYSA-N	0	0	183.207	0.386	10	30		ACEERN
C=CCOC(=O)[C@H](NC)C(C)C	238320729	572556869	/nfs/dbraw/zinc/55/68/69/572556869.db2.gz	LWJKOWGWVAOQQP-MRVPVSSYSA-N	0	0	171.240	0.960	10	30		ACEERN
CC(=CC#N)NNC(N)=S	307810041	572556885	/nfs/dbraw/zinc/55/68/85/572556885.db2.gz	NNISRSLFXDWMPK-UHFFFAOYSA-N	0	0	156.214	0.109	10	30		ACEERN
C=C(C[C@H](C)O)[C@@H](C)O	307539521	572556919	/nfs/dbraw/zinc/55/69/19/572556919.db2.gz	QGDYALUUBWIMGA-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
CNC(=N/O)/C(=N/O)c1ccccc1	238319522	572556930	/nfs/dbraw/zinc/55/69/30/572556930.db2.gz	SMGZIANEGDAMQL-DHZHZOJOSA-N	0	0	193.206	0.872	10	30		ACEERN
COC(=O)CC(=O)CCCC=O	238318739	572556945	/nfs/dbraw/zinc/55/69/45/572556945.db2.gz	BAIHWRDWAFUZAB-UHFFFAOYSA-N	0	0	172.180	0.488	10	30		ACEERN
C=C[C@H]1OC(C)(C)OC[C@@H]1O	307582809	572556985	/nfs/dbraw/zinc/55/69/85/572556985.db2.gz	WFTYUZNDMGTQIL-NKWVEPMBSA-N	0	0	158.197	0.685	10	30		ACEERN
C=C(C)C[C@H](C#CC=O)NC(=O)OC	238320041	572556996	/nfs/dbraw/zinc/55/69/96/572556996.db2.gz	OHVHGLCQEQJWHB-VIFPVBQESA-N	0	0	195.218	0.880	10	30		ACEERN
C/C=C\C[C@@H]1O[C@H]1CO	307809714	572557055	/nfs/dbraw/zinc/55/70/55/572557055.db2.gz	MXUYNAFXSLYXMX-QNNCNFPFSA-N	0	0	128.171	0.712	10	30		ACEERN
COC(=O)CC(=O)C[C@@H](C)C=O	238318950	572557081	/nfs/dbraw/zinc/55/70/81/572557081.db2.gz	UBPANQBOBYMTQD-ZCFIWIBFSA-N	0	0	172.180	0.344	10	30		ACEERN
C=CCCCONC(N)=O	307545211	572557828	/nfs/dbraw/zinc/55/78/28/572557828.db2.gz	XIOOPUZFATXFGB-UHFFFAOYSA-N	0	0	144.174	0.553	10	30		ACEERN
C=C(C(=O)NC)[C@@H](C)[C@@H](O)C(C)C	238319845	572557189	/nfs/dbraw/zinc/55/71/89/572557189.db2.gz	PDPLDUZKOPXVPZ-APPZFPTMSA-N	0	0	185.267	0.942	10	30		ACEERN
CC=C(C)C(=O)CC(=O)OC	238319847	572557856	/nfs/dbraw/zinc/55/78/56/572557856.db2.gz	WXWOWPNGFFTDTF-LURJTMIESA-N	0	0	156.181	0.941	10	30		ACEERN
COC(=O)CC(=O)CCC#N	238318680	572557281	/nfs/dbraw/zinc/55/72/81/572557281.db2.gz	NJCMYMIFHWNOEH-UHFFFAOYSA-N	0	0	155.153	0.422	10	30		ACEERN
CC[C@](C)(O)C(N)=CC(C)=O	307810584	572557346	/nfs/dbraw/zinc/55/73/46/572557346.db2.gz	ZIFAHTTUAMNMOT-IVGLGHLBSA-N	0	0	157.213	0.579	10	30		ACEERN
Cc1nc(CN(C)[C@@H](C)C=O)n(C)n1	714497872	572557465	/nfs/dbraw/zinc/55/74/65/572557465.db2.gz	VLMOAFGIFBODHL-ZETCQYMHSA-N	0	0	196.254	0.143	10	30		ACEERN
CC[C@@](C)(O)C(N)=CC(C)=O	307810586	572557542	/nfs/dbraw/zinc/55/75/42/572557542.db2.gz	ZIFAHTTUAMNMOT-WVXIBAHESA-N	0	0	157.213	0.579	10	30		ACEERN
CCOCC(C)=NN	307809954	572557547	/nfs/dbraw/zinc/55/75/47/572557547.db2.gz	HMSXJBXFXIPWIN-UHFFFAOYSA-N	0	0	116.164	0.358	10	30		ACEERN
CC(C)C=NNCCO	307807670	572557566	/nfs/dbraw/zinc/55/75/66/572557566.db2.gz	LTOWCNGPLXKGMA-UHFFFAOYSA-N	0	0	130.191	0.210	10	30		ACEERN
COCC(C)(C)C=NN	307809343	572557646	/nfs/dbraw/zinc/55/76/46/572557646.db2.gz	IYIYUFHRHMRDJG-UHFFFAOYSA-N	0	0	130.191	0.604	10	30		ACEERN
CC(CC[C@H](C)O)=NO	307808498	572557793	/nfs/dbraw/zinc/55/77/93/572557793.db2.gz	MGHBTZFSIYDTMW-LURJTMIESA-N	0	0	131.175	0.998	10	30		ACEERN
CC[C@@H](C#N)N(C)CC1CC(O)C1	84451979	572557796	/nfs/dbraw/zinc/55/77/96/572557796.db2.gz	BKNDJUJIVOQTEE-KYHHOPLUSA-N	0	0	182.267	0.991	10	30		ACEERN
CN(CCC#N)CC1CC(O)C1	84451971	572557814	/nfs/dbraw/zinc/55/78/14/572557814.db2.gz	CYWHLPPPPFCHPI-UHFFFAOYSA-N	0	0	168.240	0.603	10	30		ACEERN
C=C[C@@H](C)[C@@H](C#CC=O)NC(=O)OC	238319341	572557870	/nfs/dbraw/zinc/55/78/70/572557870.db2.gz	QAUKYEIJSZLRBR-RKDXNWHRSA-N	0	0	195.218	0.735	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)[C@H](C)O	307541290	572558745	/nfs/dbraw/zinc/55/87/45/572558745.db2.gz	ARWZTVPJTBYEOA-NKWVEPMBSA-N	0	0	158.197	0.875	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@](C)(O)C(C)C	307531541	572558079	/nfs/dbraw/zinc/55/80/79/572558079.db2.gz	XNVLVJRWDRINSU-SCZZXKLOSA-N	0	0	183.251	0.531	10	30		ACEERN
COC(=O)CC(=O)CCC=O	238318717	572558253	/nfs/dbraw/zinc/55/82/53/572558253.db2.gz	IDOZGIXFHDJNIG-UHFFFAOYSA-N	0	0	158.153	0.098	10	30		ACEERN
C=C(C[C@@H](O)C(C)C)C(=O)NC	238319778	572558255	/nfs/dbraw/zinc/55/82/55/572558255.db2.gz	SOYSVPXFHNHOSU-MRVPVSSYSA-N	0	0	171.240	0.696	10	30		ACEERN
C=C[C@H](O)[C@H](C)OC(C)=O	307537786	572558196	/nfs/dbraw/zinc/55/81/96/572558196.db2.gz	JPWOPKXQFMNFPI-FSPLSTOPSA-N	0	0	144.170	0.485	10	30		ACEERN
CC=NN(C)C(=S)NCC	307808740	572558330	/nfs/dbraw/zinc/55/83/30/572558330.db2.gz	MSHBDDZWZCTEQA-UHFFFAOYSA-N	0	0	159.258	0.818	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@@H](F)C1	307542403	572558442	/nfs/dbraw/zinc/55/84/42/572558442.db2.gz	TZUUHUDHCRKSDL-SFYZADRCSA-N	0	0	187.214	0.542	10	30		ACEERN
C=C(C(=O)NC)[C@H](C)[C@H](O)C(C)C	238319879	572558445	/nfs/dbraw/zinc/55/84/45/572558445.db2.gz	PDPLDUZKOPXVPZ-IONNQARKSA-N	0	0	185.267	0.942	10	30		ACEERN
C[C@@H](CC(F)(F)F)N/C(N)=N/O	235152700	572558459	/nfs/dbraw/zinc/55/84/59/572558459.db2.gz	WSNAFQLHVRJZFB-VKHMYHEASA-N	0	0	185.149	0.621	10	30		ACEERN
C=C(C(=O)NC)[C@@H](C)[C@H](O)C(C)C	238319856	572558522	/nfs/dbraw/zinc/55/85/22/572558522.db2.gz	PDPLDUZKOPXVPZ-VXNVDRBHSA-N	0	0	185.267	0.942	10	30		ACEERN
CON=CCCCCO	307808456	572558530	/nfs/dbraw/zinc/55/85/30/572558530.db2.gz	MENFETRPAUWFRZ-UHFFFAOYSA-N	0	0	131.175	0.781	10	30		ACEERN
Cc1nc(CN(C)[C@H](C)C=O)n(C)n1	714497869	572558585	/nfs/dbraw/zinc/55/85/85/572558585.db2.gz	VLMOAFGIFBODHL-SSDOTTSWSA-N	0	0	196.254	0.143	10	30		ACEERN
CC(CC[C@@H](C)O)=NO	307808500	572558748	/nfs/dbraw/zinc/55/87/48/572558748.db2.gz	MGHBTZFSIYDTMW-ZCFIWIBFSA-N	0	0	131.175	0.998	10	30		ACEERN
C=C(C(=O)NC)[C@H](C)[C@@H](O)C(C)C	238319870	572558870	/nfs/dbraw/zinc/55/88/70/572558870.db2.gz	PDPLDUZKOPXVPZ-CBAPKCEASA-N	0	0	185.267	0.942	10	30		ACEERN
C=C[C@@H](C)[C@@H](NC)C(=O)OC	238319547	572558876	/nfs/dbraw/zinc/55/88/76/572558876.db2.gz	SFWZXDTXMLBOQE-RNFRBKRXSA-N	0	0	157.213	0.570	10	30		ACEERN
COC(=O)CC(=O)C[C@H](C)C=O	238319119	572558928	/nfs/dbraw/zinc/55/89/28/572558928.db2.gz	UBPANQBOBYMTQD-LURJTMIESA-N	0	0	172.180	0.344	10	30		ACEERN
COCC#C/C=C\CO	307809348	572558944	/nfs/dbraw/zinc/55/89/44/572558944.db2.gz	IYYDZUWIJVVAQU-RQOWECAXSA-N	0	0	126.155	0.185	10	30		ACEERN
C#CC[C@@H](N)C(=O)OC1CC1	713283650	572559105	/nfs/dbraw/zinc/55/91/05/572559105.db2.gz	ZZIFUAGMRQDXRN-SSDOTTSWSA-N	0	0	153.181	0.043	10	30		ACEERN
C=C(C[C@H](O)C(C)C)C(=O)NC	238319785	572559139	/nfs/dbraw/zinc/55/91/39/572559139.db2.gz	SOYSVPXFHNHOSU-QMMMGPOBSA-N	0	0	171.240	0.696	10	30		ACEERN
CC[C@H](C#N)N(C)CC1CC(O)C1	84451980	572559183	/nfs/dbraw/zinc/55/91/83/572559183.db2.gz	BKNDJUJIVOQTEE-HWOCKDDLSA-N	0	0	182.267	0.991	10	30		ACEERN
C#CC(C)(C)NCC(=O)OC	69681769	572559224	/nfs/dbraw/zinc/55/92/24/572559224.db2.gz	WVABAKJGLAFOFX-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
C=C[C@@H](C(=O)NC)[C@@H](C=C)C(=O)NC	238322992	572559431	/nfs/dbraw/zinc/55/94/31/572559431.db2.gz	IRZNBJVKUTYDPR-HTQZYQBOSA-N	0	0	196.250	0.083	10	30		ACEERN
NC(=O)c1ccc(OCC=O)cc1F	87542772	572559585	/nfs/dbraw/zinc/55/95/85/572559585.db2.gz	KFLADIJRZSAYMA-UHFFFAOYSA-N	0	0	197.165	0.502	10	30		ACEERN
CON(C)C(=O)C#CC1CCC1	307521823	572559640	/nfs/dbraw/zinc/55/96/40/572559640.db2.gz	WOBVIEKSXRHNNU-UHFFFAOYSA-N	0	0	167.208	0.810	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)CC1CC(O)C1	84452605	572559717	/nfs/dbraw/zinc/55/97/17/572559717.db2.gz	ZYZZCBAHUAPOBQ-AFPNSQJFSA-N	0	0	196.250	0.375	10	30		ACEERN
C#CC[C@H](N)C(=O)OC1CC1	713283651	572559852	/nfs/dbraw/zinc/55/98/52/572559852.db2.gz	ZZIFUAGMRQDXRN-ZETCQYMHSA-N	0	0	153.181	0.043	10	30		ACEERN
C=C[C@H](CO)[C@@H]1CCO[C@@H](O)C1	307561379	572560061	/nfs/dbraw/zinc/56/00/61/572560061.db2.gz	YTTQSWRGFUCTQM-IWSPIJDZSA-N	0	0	172.224	0.526	10	30		ACEERN
C=C[C@H](C#C[C@@H](C)O)[C@H](C)O	307532219	572560114	/nfs/dbraw/zinc/56/01/14/572560114.db2.gz	YVAZJMZZSIKRNB-HRDYMLBCSA-N	0	0	154.209	0.554	10	30		ACEERN
C#CC(C)(C)OCCC(=O)NC	238326022	572560213	/nfs/dbraw/zinc/56/02/13/572560213.db2.gz	IOYWSBODAILZMC-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CC[C@@](C)(O)CCC(=O)NC	238326623	572560244	/nfs/dbraw/zinc/56/02/44/572560244.db2.gz	DZFXRFBLKNLSRN-SECBINFHSA-N	0	0	169.224	0.287	10	30		ACEERN
COC(=O)[C@H](/N=C/C(C)C)[C@H](C)O	238328421	572560281	/nfs/dbraw/zinc/56/02/81/572560281.db2.gz	WXKGWBNWHZZSHD-USBAKPIRSA-N	0	0	187.239	0.636	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)CC1CC(O)C1	84452603	572560392	/nfs/dbraw/zinc/56/03/92/572560392.db2.gz	ZYZZCBAHUAPOBQ-UEJVZZJDSA-N	0	0	196.250	0.375	10	30		ACEERN
COCc1ccc(OC)c(CC=O)n1	238327028	572560456	/nfs/dbraw/zinc/56/04/56/572560456.db2.gz	BRCZYEKLCFFIJT-UHFFFAOYSA-N	0	0	195.218	0.978	10	30		ACEERN
O=CCn1c2c([nH]c1=O)CSC2	74283811	572560484	/nfs/dbraw/zinc/56/04/84/572560484.db2.gz	MNVDFMAQNUCGIC-UHFFFAOYSA-N	0	0	184.220	0.122	10	30		ACEERN
CC(C)(C)S(=O)(=O)CC[C@@H]1CO1	308063271	572560617	/nfs/dbraw/zinc/56/06/17/572560617.db2.gz	XKFAPVACYOUSOH-SSDOTTSWSA-N	0	0	192.280	0.989	10	30		ACEERN
COC[C@@H](O)CO[C@@H](C)CC#N	238327289	572560737	/nfs/dbraw/zinc/56/07/37/572560737.db2.gz	GEYGZRBXNDCQTB-JGVFFNPUSA-N	0	0	173.212	0.312	10	30		ACEERN
C=C(C)[C@]1(O)CC[C@@H]1O	307544490	572560756	/nfs/dbraw/zinc/56/07/56/572560756.db2.gz	WHIGZWFKYLFSJE-NKWVEPMBSA-N	0	0	128.171	0.448	10	30		ACEERN
C=CCNC(=S)NC[C@@H](C)CO	308063205	572560767	/nfs/dbraw/zinc/56/07/67/572560767.db2.gz	XITREWQNRCVXSK-SSDOTTSWSA-N	0	0	188.296	0.265	10	30		ACEERN
COC(=O)ONC(=N)c1cccnc1	238325528	572561105	/nfs/dbraw/zinc/56/11/05/572561105.db2.gz	PYWRMUQXCVAMBL-UHFFFAOYSA-N	0	0	195.178	0.485	10	30		ACEERN
C#CC(=O)N[C@H](CC)c1nc[nH]n1	307561251	572561192	/nfs/dbraw/zinc/56/11/92/572561192.db2.gz	YLSBGGACWXMNHJ-ZCFIWIBFSA-N	0	0	178.195	0.005	10	30		ACEERN
CS(=O)(=O)/N=C/C1CC1	114513667	572561217	/nfs/dbraw/zinc/56/12/17/572561217.db2.gz	OGBAWYJSROZPLB-GQCTYLIASA-N	0	0	147.199	0.427	10	30		ACEERN
CC#C[C@@](C)(O)[C@@H](C)OC	307503639	572561227	/nfs/dbraw/zinc/56/12/27/572561227.db2.gz	XDCCBCFLSKFSEK-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
COC[C@@H](O)CO[C@H](C)CC#N	238327303	572561272	/nfs/dbraw/zinc/56/12/72/572561272.db2.gz	GEYGZRBXNDCQTB-HTQZYQBOSA-N	0	0	173.212	0.312	10	30		ACEERN
C#CC[C@](C)(O)CCC(=O)NC	238326498	572561277	/nfs/dbraw/zinc/56/12/77/572561277.db2.gz	DZFXRFBLKNLSRN-VIFPVBQESA-N	0	0	169.224	0.287	10	30		ACEERN
C#C[C@H](C)[C@@H](C(C)=O)C(=O)OC	238326183	572561312	/nfs/dbraw/zinc/56/13/12/572561312.db2.gz	IQMNEKFGSINIJJ-XPUUQOCRSA-N	0	0	168.192	0.634	10	30		ACEERN
CO[C@H](C)CNC(=O)[C@@H](C)S	234764718	572561331	/nfs/dbraw/zinc/56/13/31/572561331.db2.gz	ZLPDKUUGMLGENG-PHDIDXHHSA-N	0	0	177.269	0.456	10	30		ACEERN
N#CCCn1cc(CCO)cn1	308063164	572561341	/nfs/dbraw/zinc/56/13/41/572561341.db2.gz	XHCFXERUEXBSHE-UHFFFAOYSA-N	0	0	165.196	0.332	10	30		ACEERN
C[C@@H]1CN(C[C@H](N)C#N)CC(C)(C)O1	45708798	572561344	/nfs/dbraw/zinc/56/13/44/572561344.db2.gz	OYQXXOGJBVVICU-RKDXNWHRSA-N	0	0	197.282	0.337	10	30		ACEERN
COC(=O)C[C@@H](C)n1cc(C#N)cn1	238326144	572561365	/nfs/dbraw/zinc/56/13/65/572561365.db2.gz	KWDWDUHRYZBVLN-SSDOTTSWSA-N	0	0	193.206	0.879	10	30		ACEERN
O=CCn1c2c([nH]c1=O)CCS2	74283810	572561391	/nfs/dbraw/zinc/56/13/91/572561391.db2.gz	HSCXWVXWHDJNAI-UHFFFAOYSA-N	0	0	184.220	0.024	10	30		ACEERN
CC(O)=C1N=CC=CC1=O	307814239	572561435	/nfs/dbraw/zinc/56/14/35/572561435.db2.gz	JTIZVVKBKCLWPZ-FNORWQNLSA-N	0	0	137.138	0.986	10	30		ACEERN
COC(=O)CCCCOCC=O	238327281	572561469	/nfs/dbraw/zinc/56/14/69/572561469.db2.gz	MKERCYOVAPOWDC-UHFFFAOYSA-N	0	0	174.196	0.545	10	30		ACEERN
COC(=O)OC(C)(C)C#CCCO	238325815	572561513	/nfs/dbraw/zinc/56/15/13/572561513.db2.gz	XLRWOOMVVVAHIA-UHFFFAOYSA-N	0	0	186.207	0.934	10	30		ACEERN
CC#C[C@H](O)c1cnn(C)c1	307572744	572561525	/nfs/dbraw/zinc/56/15/25/572561525.db2.gz	ZFCKGRBJIHWXFV-QMMMGPOBSA-N	0	0	150.181	0.477	10	30		ACEERN
C#C[C@@H](C)[C@@H](C(C)=O)C(=O)OC	238326557	572561561	/nfs/dbraw/zinc/56/15/61/572561561.db2.gz	IQMNEKFGSINIJJ-SVRRBLITSA-N	0	0	168.192	0.634	10	30		ACEERN
C#C[C@H](NN)c1cccc(OC)c1F	307508730	572561567	/nfs/dbraw/zinc/56/15/67/572561567.db2.gz	AXYMQHNSUACPDE-QMMMGPOBSA-N	0	0	194.209	0.972	10	30		ACEERN
O=CCn1c2c([nH]c1=S)COC2	74283815	572561587	/nfs/dbraw/zinc/56/15/87/572561587.db2.gz	RCIRDOALIWOLFG-UHFFFAOYSA-N	0	0	184.220	0.775	10	30		ACEERN
COC(=O)[C@H](/N=C/C(C)C)[C@@H](C)O	238328408	572561597	/nfs/dbraw/zinc/56/15/97/572561597.db2.gz	WXKGWBNWHZZSHD-ZVJJDXMCSA-N	0	0	187.239	0.636	10	30		ACEERN
N#Cc1cc(CC[C@@H](O)CO)ccn1	114493727	572561691	/nfs/dbraw/zinc/56/16/91/572561691.db2.gz	LJPVATSXMIRWEA-SNVBAGLBSA-N	0	0	192.218	0.239	10	30		ACEERN
C=CCNC(=S)NC[C@H](C)CO	308063207	572561714	/nfs/dbraw/zinc/56/17/14/572561714.db2.gz	XITREWQNRCVXSK-ZETCQYMHSA-N	0	0	188.296	0.265	10	30		ACEERN
C=C(C)CC(=O)NCC[C@@H](C)O	308063717	572561741	/nfs/dbraw/zinc/56/17/41/572561741.db2.gz	XPJKWIDHCJBBJF-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
COCC(C=O)(COC)COC	238325549	572561771	/nfs/dbraw/zinc/56/17/71/572561771.db2.gz	RQHSSBAWESOMCZ-UHFFFAOYSA-N	0	0	176.212	0.111	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1ccco1	307565176	572561805	/nfs/dbraw/zinc/56/18/05/572561805.db2.gz	BYJHHFPPMPCZMH-MRVPVSSYSA-N	0	0	177.203	0.960	10	30		ACEERN
C#CC(C)(C)OC[C@H](O)COC	238327206	572561841	/nfs/dbraw/zinc/56/18/41/572561841.db2.gz	KRJRQKOAFVFVKO-MRVPVSSYSA-N	0	0	172.224	0.422	10	30		ACEERN
COC(=O)CCCCC(O)=CC=O	238325560	572561916	/nfs/dbraw/zinc/56/19/16/572561916.db2.gz	SNBOAOTUHDIIMO-UHFFFAOYSA-N	0	0	186.207	0.878	10	30		ACEERN
C#CCC(CO)(CC#C)COC	238325456	572561945	/nfs/dbraw/zinc/56/19/45/572561945.db2.gz	NBYLIAWDFCZBRA-UHFFFAOYSA-N	0	0	166.220	0.658	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@@H]1C1CC1	307559233	572562040	/nfs/dbraw/zinc/56/20/40/572562040.db2.gz	WVLGYKIVEZGZDG-RKDXNWHRSA-N	0	0	163.220	0.782	10	30		ACEERN
COC(=O)C[C@@H](N)c1[nH]ccc1C#N	238328723	572562056	/nfs/dbraw/zinc/56/20/56/572562056.db2.gz	PZKQKDVVYBYGMU-SSDOTTSWSA-N	0	0	193.206	0.449	10	30		ACEERN
C=CC#CC(C)(C)OC[C@H](O)COC	238327222	572562111	/nfs/dbraw/zinc/56/21/11/572562111.db2.gz	ISAKEYLNTUFRPI-SNVBAGLBSA-N	0	0	198.262	0.978	10	30		ACEERN
COC(=O)c1ccoc1[C@@H](N)CC#N	238325570	572562217	/nfs/dbraw/zinc/56/22/17/572562217.db2.gz	YPTXWUBBNDFVTK-ZETCQYMHSA-N	0	0	194.190	0.980	10	30		ACEERN
C=C[C@H](C)O[C@H](C(=O)OC)[C@@H](C)O	238325851	572562222	/nfs/dbraw/zinc/56/22/22/572562222.db2.gz	MATNNPFEJIOVJW-RNJXMRFFSA-N	0	0	188.223	0.500	10	30		ACEERN
C=CCO[C@@H](CO)C(OC)OC	308062431	572562224	/nfs/dbraw/zinc/56/22/24/572562224.db2.gz	WXOCBWWJPRYLCU-ZETCQYMHSA-N	0	0	176.212	0.169	10	30		ACEERN
COC(=O)ONC(=N)c1ccncc1	238325542	572562345	/nfs/dbraw/zinc/56/23/45/572562345.db2.gz	DSZRNEZGRJRJFN-UHFFFAOYSA-N	0	0	195.178	0.485	10	30		ACEERN
C#CC(=O)N(C)[C@@H](C)C(C)(C)O	307506775	572562366	/nfs/dbraw/zinc/56/23/66/572562366.db2.gz	YQCSHKHXCVYSLX-ZETCQYMHSA-N	0	0	169.224	0.237	10	30		ACEERN
C#CCN[C@@H](C#N)c1ccns1	404469223	572562424	/nfs/dbraw/zinc/56/24/24/572562424.db2.gz	OYUSKXTXAYWYRW-ZETCQYMHSA-N	0	0	177.232	0.931	10	30		ACEERN
C=CC[C@H]1C[C@H](O)[C@@H](CO)O1	307510082	572562430	/nfs/dbraw/zinc/56/24/30/572562430.db2.gz	KEZISZWYZDIVKJ-BIIVOSGPSA-N	0	0	158.197	0.073	10	30		ACEERN
C[C@H]1OC(C)(C)O[C@H]1C#CCO	307573767	572562483	/nfs/dbraw/zinc/56/24/83/572562483.db2.gz	GKJDWRIJEDPGQI-SFYZADRCSA-N	0	0	170.208	0.522	10	30		ACEERN
C#CC[C@H](C)NC(=O)C1=CCCO1	307509682	572562499	/nfs/dbraw/zinc/56/24/99/572562499.db2.gz	KDGNIHXWAIZHOF-QMMMGPOBSA-N	0	0	179.219	0.819	10	30		ACEERN
C#CC[C@H](C)N1C(=O)[C@H]2CC[C@@H]2C1=O	307549663	572562581	/nfs/dbraw/zinc/56/25/81/572562581.db2.gz	XBEUKTIECMKSRP-CIUDSAMLSA-N	0	0	191.230	0.793	10	30		ACEERN
C[C@@H]1C[N@H+](C[C@@H]2CO2)CC(C)(C)O1	45689437	572562594	/nfs/dbraw/zinc/56/25/94/572562594.db2.gz	LHHSUGRCDGBRMU-RKDXNWHRSA-N	0	0	185.267	0.885	10	30		ACEERN
COC(=O)[C@@H](C)N=Cc1c[nH]cn1	238330137	572562758	/nfs/dbraw/zinc/56/27/58/572562758.db2.gz	VLBGHGRELAMMPX-KIUQOZPWSA-N	0	0	181.195	0.390	10	30		ACEERN
N#CC1(Cl)CCS(=O)(=O)CC1	45627007	572562875	/nfs/dbraw/zinc/56/28/75/572562875.db2.gz	RFQBQCSBDNXKJC-UHFFFAOYSA-N	0	0	193.655	0.696	10	30		ACEERN
C=CCN(C)c1ncc(F)c(N)n1	307594406	572562895	/nfs/dbraw/zinc/56/28/95/572562895.db2.gz	KCCPAYCOOAVVDM-UHFFFAOYSA-N	0	0	182.202	0.820	10	30		ACEERN
COC(=O)C[C@@H](N)c1cc(C#N)co1	238329577	572562907	/nfs/dbraw/zinc/56/29/07/572562907.db2.gz	DHWXFTAXLFULPL-SSDOTTSWSA-N	0	0	194.190	0.714	10	30		ACEERN
COC(=O)C1=C(NCCCO)CCC1	238331599	572563048	/nfs/dbraw/zinc/56/30/48/572563048.db2.gz	BDUKMYJGHJGTEQ-ITCPUHJZSA-N	0	0	199.250	0.783	10	30		ACEERN
C[C@H]1CN(C[C@H](N)C#N)CC(C)(C)O1	45708801	572563069	/nfs/dbraw/zinc/56/30/69/572563069.db2.gz	OYQXXOGJBVVICU-DTWKUNHWSA-N	0	0	197.282	0.337	10	30		ACEERN
COC(=O)[C@@H](C)C(=O)CCCC=O	238330245	572563089	/nfs/dbraw/zinc/56/30/89/572563089.db2.gz	GJHKGSJDWKWUIO-ZETCQYMHSA-N	0	0	186.207	0.734	10	30		ACEERN
COC(C)(OC)C(=O)CCC=O	238331615	572563127	/nfs/dbraw/zinc/56/31/27/572563127.db2.gz	JPSGSJKEWFANAY-UHFFFAOYSA-N	0	0	174.196	0.544	10	30		ACEERN
CCCN(CC[NH+](C)C)C[C@H](N)C#N	45709066	572563011	/nfs/dbraw/zinc/56/30/11/572563011.db2.gz	RRUCBTBPZQTHTP-SNVBAGLBSA-N	0	0	198.314	0.111	10	30		ACEERN
C=CC[C@@H]1N[C@@H](C(=O)OC)CC[C@@H]1O	238330183	572563032	/nfs/dbraw/zinc/56/30/32/572563032.db2.gz	VIINGMYBPNQUFI-YIZRAAEISA-N	0	0	199.250	0.217	10	30		ACEERN
C=C(C)CC(=O)NCC[C@H](C)O	308063718	572563174	/nfs/dbraw/zinc/56/31/74/572563174.db2.gz	XPJKWIDHCJBBJF-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C#C[C@H](C)N(C)CCF	307554557	572563304	/nfs/dbraw/zinc/56/33/04/572563304.db2.gz	SKTAGEFVVBYZMR-ZETCQYMHSA-N	0	0	129.178	0.909	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)C=C1CCO	238331064	572563356	/nfs/dbraw/zinc/56/33/56/572563356.db2.gz	SVPOVMKJFZXIOH-SECBINFHSA-N	0	0	198.218	0.447	10	30		ACEERN
C#CCCNC(=O)c1nccs1	307519574	572563383	/nfs/dbraw/zinc/56/33/83/572563383.db2.gz	NLTDHYLNTKTXTI-UHFFFAOYSA-N	0	0	180.232	0.896	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)C=C1CC=O	238331049	572563502	/nfs/dbraw/zinc/56/35/02/572563502.db2.gz	YGDCGSAJXSZSQM-SECBINFHSA-N	0	0	196.202	0.654	10	30		ACEERN
C=C[C@@]1(CO)[C@H]2CCCO[C@H]21	307531501	572563536	/nfs/dbraw/zinc/56/35/36/572563536.db2.gz	XHFHVCLLMLQCGV-DJLDLDEBSA-N	0	0	154.209	0.960	10	30		ACEERN
CC#CC(=O)N1CC(C)C1	307552318	572563679	/nfs/dbraw/zinc/56/36/79/572563679.db2.gz	QDOORLLJSYYTGJ-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
COC(=O)[C@@H](C)C(=O)CCC=O	238330222	572563709	/nfs/dbraw/zinc/56/37/09/572563709.db2.gz	JPJUPWBIWANHGN-LURJTMIESA-N	0	0	172.180	0.344	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)[C@@H]1CCC=O	238331212	572563878	/nfs/dbraw/zinc/56/38/78/572563878.db2.gz	NRLSKKWMJCHYIA-HTQZYQBOSA-N	0	0	198.218	0.734	10	30		ACEERN
CC(C)(C)S(=O)(=O)CC[C@H]1CO1	308063273	572563886	/nfs/dbraw/zinc/56/38/86/572563886.db2.gz	XKFAPVACYOUSOH-ZETCQYMHSA-N	0	0	192.280	0.989	10	30		ACEERN
C=C[C@@H]1O[C@H](C=C)[C@H](O)CC[C@H]1O	307578535	572563921	/nfs/dbraw/zinc/56/39/21/572563921.db2.gz	NYKWEOHMZJPGFI-KYXWUPHJSA-N	0	0	184.235	0.628	10	30		ACEERN
CCNC(=O)c1snc(C#N)c1N	77013108	572564128	/nfs/dbraw/zinc/56/41/28/572564128.db2.gz	SNFXREVPJBEDDU-UHFFFAOYSA-N	0	0	196.235	0.347	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)[C@H]1CCC=O	238331272	572564146	/nfs/dbraw/zinc/56/41/46/572564146.db2.gz	NRLSKKWMJCHYIA-JGVFFNPUSA-N	0	0	198.218	0.734	10	30		ACEERN
CC(C)N1CC[C@](C#N)(N(C)C)C1	45660159	572564291	/nfs/dbraw/zinc/56/42/91/572564291.db2.gz	SNIHYXNYGSJGTD-SNVBAGLBSA-N	0	0	181.283	0.924	10	30		ACEERN
C#C[C@@H](O)/C=C\C=C	307817169	572566729	/nfs/dbraw/zinc/56/67/29/572566729.db2.gz	LWCQIGVAUZTMBV-KXTMECRCSA-N	0	0	108.140	0.723	10	30		ACEERN
C[C@H](C=O)CN1CCOC[C@H]1C	251543202	572564591	/nfs/dbraw/zinc/56/45/91/572564591.db2.gz	AVZGAKWVPMSZFX-DTWKUNHWSA-N	0	0	171.240	0.542	10	30		ACEERN
C=C[C@H](O)[C@@H]1CC[C@@H]([C@H]2CO2)O1	306169045	572564637	/nfs/dbraw/zinc/56/46/37/572564637.db2.gz	JSVLAGMEQWHJTN-XSPKLOCKSA-N	0	0	170.208	0.480	10	30		ACEERN
NC(=NO)c1ccncc1OC1CC1	713285099	572565603	/nfs/dbraw/zinc/56/56/03/572565603.db2.gz	ISFZPCSVLJUYNH-UHFFFAOYSA-N	0	0	193.206	0.717	10	30		ACEERN
C#CCN1C(=O)N=C(N)[C@]12CC[C@@H]2C	306178783	572564702	/nfs/dbraw/zinc/56/47/02/572564702.db2.gz	HTGXDWCNRRRNRZ-OIBJUYFYSA-N	0	0	191.234	0.581	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H]1C1CC1	306164377	572564711	/nfs/dbraw/zinc/56/47/11/572564711.db2.gz	IERUOZXNRGXNFH-BDAKNGLRSA-N	0	0	178.235	0.717	10	30		ACEERN
C=CCO[C@@H]1C=CO[C@H](C)[C@H]1O	306172459	572564826	/nfs/dbraw/zinc/56/48/26/572564826.db2.gz	SQUXPNYWRDHMRV-IWSPIJDZSA-N	0	0	170.208	0.851	10	30		ACEERN
C[C@H](C=O)C[N@@H+]1CCC(=O)N[C@@H](C)C1	251530163	572564838	/nfs/dbraw/zinc/56/48/38/572564838.db2.gz	AHMOGHAOPYICKP-IUCAKERBSA-N	0	0	198.266	0.032	10	30		ACEERN
C=C[C@H](O)C=NN(C)C	307821627	572564841	/nfs/dbraw/zinc/56/48/41/572564841.db2.gz	ZYOVVZKJHZKNEX-LURJTMIESA-N	0	0	128.175	0.081	10	30		ACEERN
Cc1nn(CCC#N)c(N)c1C	45628358	572564867	/nfs/dbraw/zinc/56/48/67/572564867.db2.gz	RAZGLNGBEUGQFK-UHFFFAOYSA-N	0	0	164.212	0.996	10	30		ACEERN
C=C1C(=O)O[C@@H](CC(C)C)[C@@H]1O	306172925	572564911	/nfs/dbraw/zinc/56/49/11/572564911.db2.gz	UAGXWTDMLWRFRH-JGVFFNPUSA-N	0	0	170.208	0.875	10	30		ACEERN
C#CCNC(=O)c1ccnc(NC)c1	306159400	572564943	/nfs/dbraw/zinc/56/49/43/572564943.db2.gz	FFRNNIRFFWQVET-UHFFFAOYSA-N	0	0	189.218	0.486	10	30		ACEERN
C=CCCC=NNC(N)=S	307821766	572565008	/nfs/dbraw/zinc/56/50/08/572565008.db2.gz	VFPFPWFSJGTAPX-UHFFFAOYSA-N	0	0	157.242	0.772	10	30		ACEERN
C#CCCCN1C[C@H](O)CO1	306245910	572573611	/nfs/dbraw/zinc/57/36/11/572573611.db2.gz	ZXBRJIVRVMLUMR-QMMMGPOBSA-N	0	0	155.197	0.008	10	30		ACEERN
C#CCCN1CC(F)(F)C[C@H]1CO	306152632	572565131	/nfs/dbraw/zinc/56/51/31/572565131.db2.gz	BFAARXANRVMDLK-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
CC(C)N1CC[C@@](C#N)(N(C)C)C1	45660157	572565314	/nfs/dbraw/zinc/56/53/14/572565314.db2.gz	SNIHYXNYGSJGTD-JTQLQIEISA-N	0	0	181.283	0.924	10	30		ACEERN
C#CC[C@@H]1OC(C)(C)O[C@@H](C)[C@H]1O	306157526	572565332	/nfs/dbraw/zinc/56/53/32/572565332.db2.gz	MQFCQULIEOTLAK-XHNCKOQMSA-N	0	0	184.235	0.911	10	30		ACEERN
C=CC[C@@H](N)c1nnc(CNC)o1	238333438	572566695	/nfs/dbraw/zinc/56/66/95/572566695.db2.gz	AMECFOAUBIUPEV-ZCFIWIBFSA-N	0	0	182.227	0.365	10	30		ACEERN
COC(=O)CCC[C@H]1C=C[C@@H](C=O)O1	238333942	572565431	/nfs/dbraw/zinc/56/54/31/572565431.db2.gz	OIDJFEIQXLNPQO-IUCAKERBSA-N	0	0	198.218	0.852	10	30		ACEERN
C#CCON=c1ccc(C#N)n[nH]1	307504728	572565434	/nfs/dbraw/zinc/56/54/34/572565434.db2.gz	YTSOHXBIOIFUSN-UHFFFAOYSA-N	0	0	174.163	0.325	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnsn1	306177303	572566698	/nfs/dbraw/zinc/56/66/98/572566698.db2.gz	XNPCIYUKEDOIKY-YFKPBYRVSA-N	0	0	182.204	0.717	10	30		ACEERN
C=CCON=[S@](N)(=O)CCC	404743798	572565499	/nfs/dbraw/zinc/56/54/99/572565499.db2.gz	CZXNFUFDEGULLM-NSHDSACASA-N	0	0	178.257	0.856	10	30		ACEERN
C[C@H]1C[N@H+](C[C@@H]2CO2)CC(C)(C)O1	45689438	572565592	/nfs/dbraw/zinc/56/55/92/572565592.db2.gz	LHHSUGRCDGBRMU-DTWKUNHWSA-N	0	0	185.267	0.885	10	30		ACEERN
C#CC(=O)N1CC[C@H](C)[C@@H](OC)C1	306156561	572565650	/nfs/dbraw/zinc/56/56/50/572565650.db2.gz	DKHOKVQDUPSNLQ-IUCAKERBSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@@H]1C1CC1	306164389	572565755	/nfs/dbraw/zinc/56/57/55/572565755.db2.gz	IERUOZXNRGXNFH-RKDXNWHRSA-N	0	0	178.235	0.717	10	30		ACEERN
C=CCO[C@@H]1C=CO[C@H](C)[C@@H]1O	306172455	572566724	/nfs/dbraw/zinc/56/67/24/572566724.db2.gz	SQUXPNYWRDHMRV-HLTSFMKQSA-N	0	0	170.208	0.851	10	30		ACEERN
C#C[C@H](O)/C=C\C=C	307817170	572565852	/nfs/dbraw/zinc/56/58/52/572565852.db2.gz	LWCQIGVAUZTMBV-RBSILHGTSA-N	0	0	108.140	0.723	10	30		ACEERN
C[C@H](C=O)N1CCCC[C@H]1C(=O)[O-]	251526034	572566009	/nfs/dbraw/zinc/56/60/09/572566009.db2.gz	JUKJPCZPOVWBNM-SFYZADRCSA-N	0	0	185.223	0.513	10	30		ACEERN
C[C@H](O)C#C[C@@H]1CC[C@@H](C)[C@@H](CO)O1	306157860	572566171	/nfs/dbraw/zinc/56/61/71/572566171.db2.gz	ABAIACFZINPUDV-VPOLOUISSA-N	0	0	198.262	0.547	10	30		ACEERN
C=CCN(C)c1ccnc(C#N)n1	306161844	572566183	/nfs/dbraw/zinc/56/61/83/572566183.db2.gz	VLUJOWVUQHIPGC-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
CC#C[C@]1(O)COC(C)(C)C1	307574557	572566281	/nfs/dbraw/zinc/56/62/81/572566281.db2.gz	HWUDSUVIJPPEQW-SECBINFHSA-N	0	0	154.209	0.940	10	30		ACEERN
CON=Cc1cc[nH]c1	307818523	572566289	/nfs/dbraw/zinc/56/62/89/572566289.db2.gz	WFTOJKSVJAQQTP-UHFFFAOYSA-N	0	0	124.143	0.995	10	30		ACEERN
ON=C1CCCC[C@H]1O	307819550	572566348	/nfs/dbraw/zinc/56/63/48/572566348.db2.gz	XIRFCTIUDYUXOF-ZCFIWIBFSA-N	0	0	129.159	0.752	10	30		ACEERN
CC[C@@H]1O[C@@H]1CC#C[C@@H](C)O	306162678	572566422	/nfs/dbraw/zinc/56/64/22/572566422.db2.gz	HIWWOZZJTQVRRN-HRDYMLBCSA-N	0	0	154.209	0.938	10	30		ACEERN
C#C[C@@]1(C)OC(OC)(OC)C[C@H]1O	306171223	572566437	/nfs/dbraw/zinc/56/64/37/572566437.db2.gz	SNOJKSMPMYVYJL-HTQZYQBOSA-N	0	0	186.207	0.106	10	30		ACEERN
OCCC#Cc1ccsn1	306193729	572566450	/nfs/dbraw/zinc/56/64/50/572566450.db2.gz	DFMUVVZFARNFFS-UHFFFAOYSA-N	0	0	153.206	0.877	10	30		ACEERN
C[C@H](C=O)CN1CCOC[C@@H]1C	251543214	572566502	/nfs/dbraw/zinc/56/65/02/572566502.db2.gz	AVZGAKWVPMSZFX-IUCAKERBSA-N	0	0	171.240	0.542	10	30		ACEERN
C=CCO[C@@H]1C=CO[C@@H](C)[C@@H]1O	306172460	572566524	/nfs/dbraw/zinc/56/65/24/572566524.db2.gz	SQUXPNYWRDHMRV-YIZRAAEISA-N	0	0	170.208	0.851	10	30		ACEERN
CNN=Cc1ccncc1	307818209	572566531	/nfs/dbraw/zinc/56/65/31/572566531.db2.gz	VYRNFLPXDAMMFA-UHFFFAOYSA-N	0	0	135.170	0.635	10	30		ACEERN
CN[C@@H](C#N)CCO[C@H](C)COC	69736895	572566593	/nfs/dbraw/zinc/56/65/93/572566593.db2.gz	ZURCZCXNMYJXFN-RKDXNWHRSA-N	0	0	186.255	0.540	10	30		ACEERN
C=C[C@@H](O)C=NN(C)C	307821628	572566595	/nfs/dbraw/zinc/56/65/95/572566595.db2.gz	ZYOVVZKJHZKNEX-ZCFIWIBFSA-N	0	0	128.175	0.081	10	30		ACEERN
COC[C@H](C)OCC#N	69736194	572566633	/nfs/dbraw/zinc/56/66/33/572566633.db2.gz	QYHDHEJYNZURJH-LURJTMIESA-N	0	0	129.159	0.561	10	30		ACEERN
C#CCN1C[C@H](F)C[C@H]1C(=O)OC	306185422	572566634	/nfs/dbraw/zinc/56/66/34/572566634.db2.gz	AEDICMUSVYFLEL-SFYZADRCSA-N	0	0	185.198	0.205	10	30		ACEERN
CON=CC(OC)OC	307821588	572566672	/nfs/dbraw/zinc/56/66/72/572566672.db2.gz	ZUSGUIYRYHYLGN-UHFFFAOYSA-N	0	0	133.147	0.238	10	30		ACEERN
C=CC[C@H](O)[C@@]1(C)NC(=O)O[C@H]1C	306166118	572566828	/nfs/dbraw/zinc/56/68/28/572566828.db2.gz	PIIZWPSKCHURBN-ZKWXMUAHSA-N	0	0	185.223	0.810	10	30		ACEERN
C=CCN1C[C@H](C)NC(=O)[C@@H]1CC#N	251531294	572566874	/nfs/dbraw/zinc/56/68/74/572566874.db2.gz	AUFVTHGZFNGIEW-IUCAKERBSA-N	0	0	193.250	0.275	10	30		ACEERN
CC(CCCCO)=NN	307821630	572566888	/nfs/dbraw/zinc/56/68/88/572566888.db2.gz	ZYTREPHBQVBWHR-UHFFFAOYSA-N	0	0	130.191	0.484	10	30		ACEERN
ON=Cc1cccnn1	307818553	572566925	/nfs/dbraw/zinc/56/69/25/572566925.db2.gz	WIMYFNDMUOCIMO-UHFFFAOYSA-N	0	0	123.115	0.285	10	30		ACEERN
C=C(NN)C(F)(F)F	307569543	572566944	/nfs/dbraw/zinc/56/69/44/572566944.db2.gz	XMORBGZKUMPTKH-UHFFFAOYSA-N	0	0	126.081	0.526	10	30		ACEERN
C[C@@H](C=NN)CCC#N	307817007	572566967	/nfs/dbraw/zinc/56/69/67/572566967.db2.gz	UUVCORDYKFGDOZ-ZCFIWIBFSA-N	0	0	125.175	0.871	10	30		ACEERN
CC#CC(=O)Nc1nocc1C	307531544	572567074	/nfs/dbraw/zinc/56/70/74/572567074.db2.gz	XNYLXRDDXNNSMK-UHFFFAOYSA-N	0	0	164.164	0.945	10	30		ACEERN
C#CCON1C(=O)CCCCC1=O	306197532	572567096	/nfs/dbraw/zinc/56/70/96/572567096.db2.gz	QIJMYSQLSCEQHZ-UHFFFAOYSA-N	0	0	181.191	0.480	10	30		ACEERN
C#CCON=C1CCCN1	307560746	572567121	/nfs/dbraw/zinc/56/71/21/572567121.db2.gz	YIRCBHHYDWDPPQ-UHFFFAOYSA-N	0	0	138.170	0.333	10	30		ACEERN
COC[C@@H](C)OCCC=O	69736517	572567190	/nfs/dbraw/zinc/56/71/90/572567190.db2.gz	WLELUXLZHBPPAI-SSDOTTSWSA-N	0	0	146.186	0.627	10	30		ACEERN
CC(C)(C)C(CO)=NO	307818452	572567352	/nfs/dbraw/zinc/56/73/52/572567352.db2.gz	VZQQDXGQYXPCCI-UHFFFAOYSA-N	0	0	131.175	0.855	10	30		ACEERN
CCC=NN(CC)CCO	307819008	572567363	/nfs/dbraw/zinc/56/73/63/572567363.db2.gz	WVSJRYZNGTVUDM-UHFFFAOYSA-N	0	0	144.218	0.696	10	30		ACEERN
C[C@@H](C=O)N1CCCC[C@H]1C(=O)[O-]	251526052	572567373	/nfs/dbraw/zinc/56/73/73/572567373.db2.gz	JUKJPCZPOVWBNM-YUMQZZPRSA-N	0	0	185.223	0.513	10	30		ACEERN
C#CCON=c1cnc(C#N)c[n-]1	306194875	572567383	/nfs/dbraw/zinc/56/73/83/572567383.db2.gz	GTDDMOGBRZFUKL-UHFFFAOYSA-N	0	0	174.163	0.325	10	30		ACEERN
C=CCN1C[C@@H](C)NC(=O)[C@@H]1CC#N	251531280	572567481	/nfs/dbraw/zinc/56/74/81/572567481.db2.gz	AUFVTHGZFNGIEW-BDAKNGLRSA-N	0	0	193.250	0.275	10	30		ACEERN
CCC(C)=NOCCO	307819524	572567551	/nfs/dbraw/zinc/56/75/51/572567551.db2.gz	XHBCZSYJNSVDJF-UHFFFAOYSA-N	0	0	131.175	0.781	10	30		ACEERN
C=C[C@]1(O)C[C@H](C)O[C@H](OC)[C@@H]1O	306161502	572567566	/nfs/dbraw/zinc/56/75/66/572567566.db2.gz	NAKDQKOTOCDDJW-JBDRJPRFSA-N	0	0	188.223	0.046	10	30		ACEERN
CC1=C(C)C2(OCCO2)C1=O	45793215	572567629	/nfs/dbraw/zinc/56/76/29/572567629.db2.gz	GAQJUYIINFQASB-UHFFFAOYSA-N	0	0	154.165	0.649	10	30		ACEERN
ON=C1CCCC[C@@H]1O	307819548	572567657	/nfs/dbraw/zinc/56/76/57/572567657.db2.gz	XIRFCTIUDYUXOF-LURJTMIESA-N	0	0	129.159	0.752	10	30		ACEERN
CCOC(=O)/C(Cl)=N\C	307819035	572567695	/nfs/dbraw/zinc/56/76/95/572567695.db2.gz	WOEZHILUMYZCCV-QPJJXVBHSA-N	0	0	149.577	0.817	10	30		ACEERN
COC(=O)c1ccc(/C=N/O)[nH]1	45793060	572567731	/nfs/dbraw/zinc/56/77/31/572567731.db2.gz	JIZIJBSUNJFZOM-XBXARRHUSA-N	0	0	168.152	0.609	10	30		ACEERN
C#CCOC(=O)N[C@H]1C[C@@H](O)C1(C)C	307528405	572567884	/nfs/dbraw/zinc/56/78/84/572567884.db2.gz	GSGAVZXDLTZBRP-JGVFFNPUSA-N	0	0	197.234	0.505	10	30		ACEERN
N/C(CCCO[C@H]1CCOC1)=N/O	84686358	572568032	/nfs/dbraw/zinc/56/80/32/572568032.db2.gz	GDLPIPBJKWXWLZ-ZETCQYMHSA-N	0	0	188.227	0.319	10	30		ACEERN
C#CCCNc1cncc2nncn12	306186947	572568211	/nfs/dbraw/zinc/56/82/11/572568211.db2.gz	AMHKWRJQWSOHSW-UHFFFAOYSA-N	0	0	187.206	0.560	10	30		ACEERN
C#CCONc1ccnc(C)n1	306192452	572568383	/nfs/dbraw/zinc/56/83/83/572568383.db2.gz	QNYINGHDJUIWTO-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C#Cc1ccnn1C[C@@H]1CCOC1	306188366	572568491	/nfs/dbraw/zinc/56/84/91/572568491.db2.gz	AYMZRFNXHYEUGE-VIFPVBQESA-N	0	0	176.219	0.901	10	30		ACEERN
C#CC(=O)Nc1nocc1C	306172502	572568503	/nfs/dbraw/zinc/56/85/03/572568503.db2.gz	BEGASWCTDUXCBL-UHFFFAOYSA-N	0	0	150.137	0.555	10	30		ACEERN
COCCCC(C)=NN	307824321	572568514	/nfs/dbraw/zinc/56/85/14/572568514.db2.gz	NLUHHCKBQFDUBI-UHFFFAOYSA-N	0	0	130.191	0.748	10	30		ACEERN
CSCSC(=NO)C(N)=O	307826808	572568623	/nfs/dbraw/zinc/56/86/23/572568623.db2.gz	ZAWRKMIKJLRAJE-UHFFFAOYSA-N	0	0	180.254	0.313	10	30		ACEERN
C#CC[C@H](CC)N[C@H](C)C(=O)OC	128086381	572568658	/nfs/dbraw/zinc/56/86/58/572568658.db2.gz	PNONNEGQFDPOAG-BDAKNGLRSA-N	0	0	183.251	0.939	10	30		ACEERN
COC[C@H](C)OCCC=O	69736516	572568660	/nfs/dbraw/zinc/56/86/60/572568660.db2.gz	WLELUXLZHBPPAI-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
C#CCONC/C=C\Cl	307826088	572568795	/nfs/dbraw/zinc/56/87/95/572568795.db2.gz	PTWKYCPBZCTQQO-ARJAWSKDSA-N	0	0	145.589	0.893	10	30		ACEERN
N#CCNC(=O)C1C[C@@H]2C[C@@H]2C1	87564256	572568940	/nfs/dbraw/zinc/56/89/40/572568940.db2.gz	OCDNEDXLSCPOTG-DHBOJHSNSA-N	0	0	164.208	0.672	10	30		ACEERN
CC#C[C@H](O)[C@H]1CC[C@H](C)O1	306149918	572569086	/nfs/dbraw/zinc/56/90/86/572569086.db2.gz	BWBKGPSXEPFXOD-XHNCKOQMSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CC(=O)N1[C@@H](C)C[C@@H]1C	307577764	572569153	/nfs/dbraw/zinc/56/91/53/572569153.db2.gz	MMXNCPQCUSEKNX-BQBZGAKWSA-N	0	0	137.182	0.629	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](O)CC	307530699	572569168	/nfs/dbraw/zinc/56/91/68/572569168.db2.gz	MKYYNXLCJOODSM-ZETCQYMHSA-N	0	0	169.224	0.285	10	30		ACEERN
N/C(CCCO[C@@H]1CCOC1)=N/O	84686352	572569238	/nfs/dbraw/zinc/56/92/38/572569238.db2.gz	GDLPIPBJKWXWLZ-SSDOTTSWSA-N	0	0	188.227	0.319	10	30		ACEERN
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H]2O[C@@H]12	306155489	572569285	/nfs/dbraw/zinc/56/92/85/572569285.db2.gz	KJNZKOSOVTXJHD-ANZWQOBJSA-N	0	0	186.207	0.062	10	30		ACEERN
C#CC[C@@H](CC)N[C@@H](C)C(=O)OC	128086176	572569344	/nfs/dbraw/zinc/56/93/44/572569344.db2.gz	PNONNEGQFDPOAG-DTWKUNHWSA-N	0	0	183.251	0.939	10	30		ACEERN
C#CC[C@H](CC)N[C@@H](C)C(=O)OC	128085952	572569386	/nfs/dbraw/zinc/56/93/86/572569386.db2.gz	PNONNEGQFDPOAG-IUCAKERBSA-N	0	0	183.251	0.939	10	30		ACEERN
CC=NN(C)C(=S)NC	307826777	572569371	/nfs/dbraw/zinc/56/93/71/572569371.db2.gz	XMZHPKXYHNIBLV-UHFFFAOYSA-N	0	0	145.231	0.428	10	30		ACEERN
CCSC(=NO)C(N)=O	307824564	572569469	/nfs/dbraw/zinc/56/94/69/572569469.db2.gz	USJHSYIRYXKAOH-UHFFFAOYSA-N	0	0	148.187	0.013	10	30		ACEERN
C#CC[C@@H](CC)N[C@H](C)C(=O)OC	128086589	572569480	/nfs/dbraw/zinc/56/94/80/572569480.db2.gz	PNONNEGQFDPOAG-RKDXNWHRSA-N	0	0	183.251	0.939	10	30		ACEERN
CCOC=NNC(=S)NC	307825386	572569515	/nfs/dbraw/zinc/56/95/15/572569515.db2.gz	YCMJBEANCSNYNM-UHFFFAOYSA-N	0	0	161.230	0.060	10	30		ACEERN
Cc1c[nH]c(C(=O)N=C(N)N)c1C	45814739	572569619	/nfs/dbraw/zinc/56/96/19/572569619.db2.gz	LAXGJEZKUAIHHJ-UHFFFAOYSA-N	0	0	180.211	0.045	10	30		ACEERN
C#CCNC(=O)NC1CC(OC)C1	306164329	572569685	/nfs/dbraw/zinc/56/96/85/572569685.db2.gz	SKENFUPKXWKASX-UHFFFAOYSA-N	0	0	182.223	0.096	10	30		ACEERN
CC1(C)C(=NO)CC[C@@H]1O	307827058	572569691	/nfs/dbraw/zinc/56/96/91/572569691.db2.gz	HGOUCAWZTYXKDJ-LURJTMIESA-N	0	0	143.186	0.998	10	30		ACEERN
N#CCN1CCOc2ccc(N)nc21	77018130	572569697	/nfs/dbraw/zinc/56/96/97/572569697.db2.gz	MHYOTSOSMWGAML-UHFFFAOYSA-N	0	0	190.206	0.386	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cncnc1	306153060	572569648	/nfs/dbraw/zinc/56/96/48/572569648.db2.gz	IEGPDOQHDMXBJX-VIFPVBQESA-N	0	0	175.235	0.930	10	30		ACEERN
C#CCONC(=O)C1CC(C)C1	306171121	572569761	/nfs/dbraw/zinc/56/97/61/572569761.db2.gz	SIEAALHPGYOOKP-UHFFFAOYSA-N	0	0	167.208	0.714	10	30		ACEERN
C#Cc1ccnn1CC(=O)NCC	306151076	572569774	/nfs/dbraw/zinc/56/97/74/572569774.db2.gz	CYHOMOCFRHBCFF-UHFFFAOYSA-N	0	0	177.207	0.001	10	30		ACEERN
C[C@H](C=O)C[N@@H+]1CCC(=O)N[C@H](C)C1	251530148	572569832	/nfs/dbraw/zinc/56/98/32/572569832.db2.gz	AHMOGHAOPYICKP-DTWKUNHWSA-N	0	0	198.266	0.032	10	30		ACEERN
COC[C@@H](C)OCCC#N	69736197	572569920	/nfs/dbraw/zinc/56/99/20/572569920.db2.gz	PRECESOKWXFYFT-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H]1C(F)F	306165833	572569993	/nfs/dbraw/zinc/56/99/93/572569993.db2.gz	INMKJPYEVKVJJU-WDSKDSINSA-N	0	0	188.177	0.572	10	30		ACEERN
C#CCNC(=O)C1C[C@@H]2C[C@@H]2C1	87565996	572570012	/nfs/dbraw/zinc/57/00/12/572570012.db2.gz	OJHBCCXHXOBHAB-JVHMLUBASA-N	0	0	163.220	0.782	10	30		ACEERN
N#Cc1ncccc1Cn1cncn1	61664634	572570018	/nfs/dbraw/zinc/57/00/18/572570018.db2.gz	ZBWUHHCJWPIHHS-UHFFFAOYSA-N	0	0	185.190	0.593	10	30		ACEERN
COC[C@@H](C)OCC#N	69736195	572570027	/nfs/dbraw/zinc/57/00/27/572570027.db2.gz	QYHDHEJYNZURJH-ZCFIWIBFSA-N	0	0	129.159	0.561	10	30		ACEERN
C#CCNCc1nc(CC2CC2)no1	87580194	572574843	/nfs/dbraw/zinc/57/48/43/572574843.db2.gz	OXGADKDUJAGNNZ-UHFFFAOYSA-N	0	0	191.234	0.745	10	30		ACEERN
COC[C@H](C)OCCC#N	69736196	572570154	/nfs/dbraw/zinc/57/01/54/572570154.db2.gz	PRECESOKWXFYFT-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CCOC(=O)C=NC(=O)C(C)C	45823833	572570164	/nfs/dbraw/zinc/57/01/64/572570164.db2.gz	QTSMPJRWYMIDPX-UHFFFAOYSA-N	0	0	171.196	0.803	10	30		ACEERN
C=CC[C@H](O)COCC(OC)OC	238339219	572570356	/nfs/dbraw/zinc/57/03/56/572570356.db2.gz	BKAVLDAHIGLTDC-QMMMGPOBSA-N	0	0	190.239	0.559	10	30		ACEERN
CN=Cc1c[nH]cn1	307828997	572570373	/nfs/dbraw/zinc/57/03/73/572570373.db2.gz	YEONRDIKCFLKCH-KXFIGUGUSA-N	0	0	109.132	0.458	10	30		ACEERN
CO[C@H]([C@H](C)O)[C@@](C)(CC=O)OC	238336073	572570426	/nfs/dbraw/zinc/57/04/26/572570426.db2.gz	GPGYJMAFIMXINW-DJLDLDEBSA-N	0	0	190.239	0.376	10	30		ACEERN
C#CCON=c1nc[nH]c(OC)c1C	306227497	572570510	/nfs/dbraw/zinc/57/05/10/572570510.db2.gz	HNQFKNFHKJCQDM-UHFFFAOYSA-N	0	0	193.206	0.770	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1C[C@@H](C)O	306298023	572570523	/nfs/dbraw/zinc/57/05/23/572570523.db2.gz	NSQKAHRZXCCRCN-ZJUUUORDSA-N	0	0	195.262	0.772	10	30		ACEERN
CON=C(C#N)C(=N)N=NC(C)C	238335440	572570548	/nfs/dbraw/zinc/57/05/48/572570548.db2.gz	JFSYMGSCPPCYLD-SDQBBNPISA-N	0	0	181.199	0.265	10	30		ACEERN
CC(C)CS(=O)(=O)CC[C@H]1CO1	308065150	572570549	/nfs/dbraw/zinc/57/05/49/572570549.db2.gz	YFIBBEXRQWOJSW-QMMMGPOBSA-N	0	0	192.280	0.846	10	30		ACEERN
CC#CCNCc1ccc(C)nn1	307574373	572570571	/nfs/dbraw/zinc/57/05/71/572570571.db2.gz	HKMVYCHAYUAFDO-UHFFFAOYSA-N	0	0	175.235	0.898	10	30		ACEERN
C=C[C@@H](O)CCC(OC)OC	238335776	572570619	/nfs/dbraw/zinc/57/06/19/572570619.db2.gz	RMYUKKGEIQPHGW-SSDOTTSWSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C1CCC[C@@H](O)[C@H]1CO	306200842	572570694	/nfs/dbraw/zinc/57/06/94/572570694.db2.gz	PLAORQHEEGKNPD-JGVFFNPUSA-N	0	0	142.198	0.696	10	30		ACEERN
CO/N=C(C)\C(C)=N\NC(N)=S	238335458	572570706	/nfs/dbraw/zinc/57/07/06/572570706.db2.gz	UJBOCELGVBULBF-BESMJTPOSA-N	0	0	188.256	0.218	10	30		ACEERN
C#CCOC(=O)N[C@@H]1CCCC[C@@H]1O	306216160	572570738	/nfs/dbraw/zinc/57/07/38/572570738.db2.gz	BRICPVLJZNSHKF-BDAKNGLRSA-N	0	0	197.234	0.649	10	30		ACEERN
C#CC[C@H](O)CCC(OC)OC	238335587	572570770	/nfs/dbraw/zinc/57/07/70/572570770.db2.gz	UGAGABDMXSNYJO-QMMMGPOBSA-N	0	0	172.224	0.770	10	30		ACEERN
C#CCN(C)C(=O)/C=C\C	307830418	572570775	/nfs/dbraw/zinc/57/07/75/572570775.db2.gz	PIZXOEZCPSBPEZ-XQRVVYSFSA-N	0	0	137.182	0.654	10	30		ACEERN
CC[C@@H]1[C@@H](O)[C@@H](C#N)CN1C1CC1	251456002	572570782	/nfs/dbraw/zinc/57/07/82/572570782.db2.gz	AJROQTJGDGLBMZ-SFGNSQDASA-N	0	0	180.251	0.744	10	30		ACEERN
COC(=O)c1c[nH]c([C@@H](N)CC#N)c1	238335242	572572595	/nfs/dbraw/zinc/57/25/95/572572595.db2.gz	SZMNPQWVXSGUNL-ZETCQYMHSA-N	0	0	193.206	0.715	10	30		ACEERN
C=C[C@H](O)[C@@H](C)OC(C)=O	307537787	572570825	/nfs/dbraw/zinc/57/08/25/572570825.db2.gz	JPWOPKXQFMNFPI-VDTYLAMSSA-N	0	0	144.170	0.485	10	30		ACEERN
C#CCON=c1nccc(C)[nH]1	306222332	572570872	/nfs/dbraw/zinc/57/08/72/572570872.db2.gz	WDBSLPRYYQSBLX-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C#CC[C@H](N)c1nnc([C@@H](C)NC)o1	238339979	572573053	/nfs/dbraw/zinc/57/30/53/572573053.db2.gz	MSIFSYMURNMAJO-RQJHMYQMSA-N	0	0	194.238	0.373	10	30		ACEERN
O[C@@H]1CC=CCC[C@H]2O[C@H]12	307829190	572570899	/nfs/dbraw/zinc/57/08/99/572570899.db2.gz	IYFQFBWGBZBKAZ-BWZBUEFSSA-N	0	0	140.182	0.855	10	30		ACEERN
C=C[C@H](O)CCC(OC)(OC)OC	238335546	572570905	/nfs/dbraw/zinc/57/09/05/572570905.db2.gz	MWEYHEVHYNBSCB-QMMMGPOBSA-N	0	0	190.239	0.907	10	30		ACEERN
COC(=O)CCC[C@@H]1C=C[C@H](C=O)O1	238334600	572570957	/nfs/dbraw/zinc/57/09/57/572570957.db2.gz	OIDJFEIQXLNPQO-RKDXNWHRSA-N	0	0	198.218	0.852	10	30		ACEERN
COC(=O)[C@@H]1CC=C[C@H](OC)[C@@H]1C=O	238339379	572570963	/nfs/dbraw/zinc/57/09/63/572570963.db2.gz	BHGHVSAGYDKARP-HLTSFMKQSA-N	0	0	198.218	0.566	10	30		ACEERN
C#C[C@H]([NH2+]C/C=C\C(=O)[O-])C(C)C	308065181	572570990	/nfs/dbraw/zinc/57/09/90/572570990.db2.gz	JRJQIJNYWHOFIA-UDIARPCQSA-N	0	0	181.235	0.875	10	30		ACEERN
C=C1[C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@@H]1[C@H]23	307528822	572570998	/nfs/dbraw/zinc/57/09/98/572570998.db2.gz	LCYVTUZWEQGYSE-KZZCMQFTSA-N	0	0	166.220	0.550	10	30		ACEERN
COC(=O)c1cnn(CCC#N)c1	238335564	572571105	/nfs/dbraw/zinc/57/11/05/572571105.db2.gz	DJOKBVDTMMCHLT-UHFFFAOYSA-N	0	0	179.179	0.583	10	30	in-vitro	ACEERN
C#CCOC(=O)c1cc(C)n(C)n1	306299150	572571125	/nfs/dbraw/zinc/57/11/25/572571125.db2.gz	DVHDXUDYOQNFHY-UHFFFAOYSA-N	0	0	178.191	0.519	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)C(C)(C)O	307506774	572571173	/nfs/dbraw/zinc/57/11/73/572571173.db2.gz	YQCSHKHXCVYSLX-SSDOTTSWSA-N	0	0	169.224	0.237	10	30		ACEERN
COC(=O)c1cocc1[C@H](N)CC#N	238339072	572571177	/nfs/dbraw/zinc/57/11/77/572571177.db2.gz	JYOOISNMJMOBLK-MRVPVSSYSA-N	0	0	194.190	0.980	10	30		ACEERN
CC[C@@H]1[C@H](O)[C@@H](C#N)CN1C1CC1	251456000	572571187	/nfs/dbraw/zinc/57/11/87/572571187.db2.gz	AJROQTJGDGLBMZ-FXBDTBDDSA-N	0	0	180.251	0.744	10	30		ACEERN
C=C[C@@]1(O)C[C@H](C)O[C@H](OC)[C@H]1O	307516005	572571248	/nfs/dbraw/zinc/57/12/48/572571248.db2.gz	NAKDQKOTOCDDJW-UYXSQOIJSA-N	0	0	188.223	0.046	10	30		ACEERN
C#CCCC(=O)NC1CCOCC1	306293136	572571292	/nfs/dbraw/zinc/57/12/92/572571292.db2.gz	WMJWCRDEZUTZPM-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
COC(=O)CCC[C@@H]1C=C[C@@H](C=O)O1	238334623	572571329	/nfs/dbraw/zinc/57/13/29/572571329.db2.gz	OIDJFEIQXLNPQO-BDAKNGLRSA-N	0	0	198.218	0.852	10	30		ACEERN
COCOC/C=C/CC#CCO	238339827	572571343	/nfs/dbraw/zinc/57/13/43/572571343.db2.gz	FJUWRYAOLKDPGP-GQCTYLIASA-N	0	0	170.208	0.549	10	30		ACEERN
C=CC[C@H](N)c1nnc([C@@H](C)NC)o1	238339992	572571360	/nfs/dbraw/zinc/57/13/60/572571360.db2.gz	IYSRDCRKJJQLMW-RQJHMYQMSA-N	0	0	196.254	0.926	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)O[C@H](C)C1	306271377	572571380	/nfs/dbraw/zinc/57/13/80/572571380.db2.gz	VRUBUJIVCRYEDC-HTQZYQBOSA-N	0	0	167.208	0.255	10	30		ACEERN
COCC(=NN)C(C)C	307828766	572571414	/nfs/dbraw/zinc/57/14/14/572571414.db2.gz	RRNUYDYZQOFXDK-UHFFFAOYSA-N	0	0	130.191	0.604	10	30		ACEERN
C=CC[C@@H](O)COCC(OC)OC	238339236	572571420	/nfs/dbraw/zinc/57/14/20/572571420.db2.gz	BKAVLDAHIGLTDC-MRVPVSSYSA-N	0	0	190.239	0.559	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1ccccc1	114582912	572571434	/nfs/dbraw/zinc/57/14/34/572571434.db2.gz	RAOZRWSIEBQOBC-JTQLQIEISA-N	0	0	191.230	0.963	10	30		ACEERN
C=CC[C@@H]1N[C@H](C(=O)OC)CC[C@@H]1O	238338909	572571441	/nfs/dbraw/zinc/57/14/41/572571441.db2.gz	VIINGMYBPNQUFI-CIUDSAMLSA-N	0	0	199.250	0.217	10	30		ACEERN
CC#C[C@](C)(O)[C@@H](C)OC	307503641	572571625	/nfs/dbraw/zinc/57/16/25/572571625.db2.gz	XDCCBCFLSKFSEK-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CC(=O)N1[C@@H](C)C[C@H]1C	307577766	572571674	/nfs/dbraw/zinc/57/16/74/572571674.db2.gz	MMXNCPQCUSEKNX-KNVOCYPGSA-N	0	0	137.182	0.629	10	30		ACEERN
CC(=O)C#Cc1ccc(C#N)cn1	307555447	572571677	/nfs/dbraw/zinc/57/16/77/572571677.db2.gz	ILZTWNPCHNBBJV-UHFFFAOYSA-N	0	0	170.171	0.894	10	30		ACEERN
CC(=O)CC(C)=NC(N)=O	307830313	572571711	/nfs/dbraw/zinc/57/17/11/572571711.db2.gz	JCQKPSVENPVYQF-UHFFFAOYSA-N	0	0	142.158	0.505	10	30		ACEERN
C=CCNC(=O)N[C@H]1CC[C@@H](O)C1	306209052	572571750	/nfs/dbraw/zinc/57/17/50/572571750.db2.gz	HRUACCZKMGUHAP-JGVFFNPUSA-N	0	0	184.239	0.385	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H](O)CC1)C(=O)[O-]	306274504	572571792	/nfs/dbraw/zinc/57/17/92/572571792.db2.gz	BWINKTRFSUKWCT-VIFPVBQESA-N	0	0	199.250	0.474	10	30		ACEERN
C#C[C@@H](C)[C@@H](O)[C@H]1COC(C)(C)O1	307556413	572571875	/nfs/dbraw/zinc/57/18/75/572571875.db2.gz	UNDGXSUEQOBZKS-IWSPIJDZSA-N	0	0	184.235	0.768	10	30		ACEERN
CC#CCC[C@H](O)CC(=O)OC	238339086	572571997	/nfs/dbraw/zinc/57/19/97/572571997.db2.gz	JVYROQRNFKCKQF-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CC(=O)N1CCS[C@@H](C)C1	306296025	572572008	/nfs/dbraw/zinc/57/20/08/572572008.db2.gz	WRLNKAFGCBHPLB-ZETCQYMHSA-N	0	0	169.249	0.584	10	30		ACEERN
COC(=O)CCC[C@H](O)[C@H]1O[C@@H]1C	238334416	572572105	/nfs/dbraw/zinc/57/21/05/572572105.db2.gz	NPJBTYIPAPKDCP-FJXKBIBVSA-N	0	0	188.223	0.478	10	30		ACEERN
C#C[C@@H]([NH2+]C/C=C\C(=O)[O-])C(C)C	308065180	572572117	/nfs/dbraw/zinc/57/21/17/572572117.db2.gz	JRJQIJNYWHOFIA-SSJHQANKSA-N	0	0	181.235	0.875	10	30		ACEERN
C#CC(=O)N(C)C1CC1	307541291	572572123	/nfs/dbraw/zinc/57/21/23/572572123.db2.gz	XMJSLMBLPDDUPZ-UHFFFAOYSA-N	0	0	123.155	0.240	10	30		ACEERN
C#C[C@@H](O)[C@H]1C=COC1	306267465	572572214	/nfs/dbraw/zinc/57/22/14/572572214.db2.gz	HPEDTSUINWIAEW-NKWVEPMBSA-N	0	0	124.139	0.141	10	30		ACEERN
CN(CC=O)Cc1ccns1	404487781	572572223	/nfs/dbraw/zinc/57/22/23/572572223.db2.gz	MUDYQRCFAXCOSV-UHFFFAOYSA-N	0	0	170.237	0.774	10	30		ACEERN
COCOC(C#N)(C#N)[C@@H](O)C(C)C	238339511	572572292	/nfs/dbraw/zinc/57/22/92/572572292.db2.gz	BZFLSCDVKMOCNT-QMMMGPOBSA-N	0	0	198.222	0.410	10	30		ACEERN
C#CC(=O)N1CCCOCC12CC2	306203468	572572379	/nfs/dbraw/zinc/57/23/79/572572379.db2.gz	CKPTWDMFEZQIOV-UHFFFAOYSA-N	0	0	179.219	0.401	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)C#C	306294460	572572408	/nfs/dbraw/zinc/57/24/08/572572408.db2.gz	XXVRNDRRNBHACL-QMMMGPOBSA-N	0	0	164.208	0.331	10	30		ACEERN
C#CC(=O)N1CC(C)(C)C1	306246595	572572420	/nfs/dbraw/zinc/57/24/20/572572420.db2.gz	BIZGJANKGBTTCE-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
C#CCO[N-]C(=O)[C@@]1(C)CCC[NH2+]C1	306211452	572572440	/nfs/dbraw/zinc/57/24/40/572572440.db2.gz	PTCBMXXWGJJXFL-JTQLQIEISA-N	0	0	196.250	0.057	10	30		ACEERN
C=C[C@H](O)[C@@]1(C)O[C@@H]1C	307577223	572572442	/nfs/dbraw/zinc/57/24/42/572572442.db2.gz	LRSAFQGQWRLYHK-VQVTYTSYSA-N	0	0	128.171	0.711	10	30		ACEERN
O[C@@H]1CC=CCC[C@@H]2O[C@H]21	307829191	572572485	/nfs/dbraw/zinc/57/24/85/572572485.db2.gz	IYFQFBWGBZBKAZ-CSMHCCOUSA-N	0	0	140.182	0.855	10	30		ACEERN
C#CCNC(=O)NCc1cncs1	306264606	572572489	/nfs/dbraw/zinc/57/24/89/572572489.db2.gz	APPQHMSSWCAUOD-UHFFFAOYSA-N	0	0	195.247	0.576	10	30		ACEERN
C=C[C@H](O)CCC(OC)OC	238335566	572572523	/nfs/dbraw/zinc/57/25/23/572572523.db2.gz	RMYUKKGEIQPHGW-ZETCQYMHSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C(C)C[C@H](O)CC(=O)OC	238339028	572572589	/nfs/dbraw/zinc/57/25/89/572572589.db2.gz	FPBSZGCZJJUFDO-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC1C[C@@H](O)[C@H](O)C1	307507771	572572596	/nfs/dbraw/zinc/57/25/96/572572596.db2.gz	ZSNQYVKRFAWCBZ-RNFRBKRXSA-N	0	0	128.171	0.304	10	30		ACEERN
COCOC(C#N)(C#N)[C@H](O)C(C)C	238339527	572572633	/nfs/dbraw/zinc/57/26/33/572572633.db2.gz	BZFLSCDVKMOCNT-MRVPVSSYSA-N	0	0	198.222	0.410	10	30		ACEERN
COC(C[C@@H](O)[C@H]1O[C@@H]1C)OC	238339871	572572660	/nfs/dbraw/zinc/57/26/60/572572660.db2.gz	DSMQHOJJEJHYMU-JKMUOGBPSA-N	0	0	176.212	0.144	10	30		ACEERN
CO/C=C1/C[C@@H]2C=CC(=O)[C@H]1O2	238334317	572572664	/nfs/dbraw/zinc/57/26/64/572572664.db2.gz	NIVQULAZSPAUGW-WGBRSWHNSA-N	0	0	166.176	0.813	10	30		ACEERN
C#CC/C=C\CCO	307829954	572572706	/nfs/dbraw/zinc/57/27/06/572572706.db2.gz	YRKOASCPGLNZDF-PLNGDYQASA-N	0	0	110.156	0.948	10	30		ACEERN
CC#CC(=O)Nc1nc(C)ns1	306231539	572573028	/nfs/dbraw/zinc/57/30/28/572573028.db2.gz	DSFMOVPRFDMGIF-UHFFFAOYSA-N	0	0	181.220	0.808	10	30		ACEERN
CC#CC(=O)N1CCN=C1SC	306276759	572573041	/nfs/dbraw/zinc/57/30/41/572573041.db2.gz	MHQFMNNHCGRSLM-UHFFFAOYSA-N	0	0	182.248	0.571	10	30		ACEERN
C#C[C@@H](C)NOCC=C	307588573	572573143	/nfs/dbraw/zinc/57/31/43/572573143.db2.gz	XPPREJQNCSGJHL-SSDOTTSWSA-N	0	0	125.171	0.715	10	30		ACEERN
C[NH2+]CCCc1[n-][nH]c(=O)c1C#N	238339423	572573167	/nfs/dbraw/zinc/57/31/67/572573167.db2.gz	YKRLRDFFRHNYTQ-UHFFFAOYSA-N	0	0	180.211	0.139	10	30		ACEERN
O[C@@H]1CC=CCC[C@@H]2O[C@@H]21	307829192	572573321	/nfs/dbraw/zinc/57/33/21/572573321.db2.gz	IYFQFBWGBZBKAZ-GJMOJQLCSA-N	0	0	140.182	0.855	10	30		ACEERN
C#C[C@@H]1C=CC=N1	307539908	572573345	/nfs/dbraw/zinc/57/33/45/572573345.db2.gz	ZMOKQNYSAVENTG-ZCFIWIBFSA-N	0	0	91.113	0.629	10	30		ACEERN
C#C[C@@H](O)[C@H](O)CCC=C	307576702	572573347	/nfs/dbraw/zinc/57/33/47/572573347.db2.gz	KLQXJKZAGMCJDU-HTQZYQBOSA-N	0	0	140.182	0.308	10	30		ACEERN
O[C@@H]1CC=CCC[C@H]2O[C@@H]12	307829193	572573371	/nfs/dbraw/zinc/57/33/71/572573371.db2.gz	IYFQFBWGBZBKAZ-PRJMDXOYSA-N	0	0	140.182	0.855	10	30		ACEERN
COC(=O)[C@H]1CC=C[C@H](OC)[C@@H]1C=O	238339480	572573379	/nfs/dbraw/zinc/57/33/79/572573379.db2.gz	BHGHVSAGYDKARP-YIZRAAEISA-N	0	0	198.218	0.566	10	30		ACEERN
COC[C@@](O)(C=O)c1ccccc1	238339826	572573395	/nfs/dbraw/zinc/57/33/95/572573395.db2.gz	KXNKJTUYRWKSQW-JTQLQIEISA-N	0	0	180.203	0.720	10	30		ACEERN
C#CCNCc1nc(C2(C)CC2)no1	87548398	572573466	/nfs/dbraw/zinc/57/34/66/572573466.db2.gz	SOGHZQHENNRNOA-UHFFFAOYSA-N	0	0	191.234	0.844	10	30		ACEERN
C=C1CCC[C@@H](O)[C@@H]1CO	306200841	572573549	/nfs/dbraw/zinc/57/35/49/572573549.db2.gz	PLAORQHEEGKNPD-HTQZYQBOSA-N	0	0	142.198	0.696	10	30		ACEERN
C[C@@H]1OC(C)(C)O[C@@H]1C#CCO	307573766	572573638	/nfs/dbraw/zinc/57/36/38/572573638.db2.gz	GKJDWRIJEDPGQI-JGVFFNPUSA-N	0	0	170.208	0.522	10	30		ACEERN
CC#C[C@@H](O)C1CC1	307562275	572573669	/nfs/dbraw/zinc/57/36/69/572573669.db2.gz	ZIMITGVICCWLSP-SSDOTTSWSA-N	0	0	110.156	0.781	10	30		ACEERN
COC(=O)CCC[C@H](O)[C@@H]1O[C@@H]1C	238334388	572573673	/nfs/dbraw/zinc/57/36/73/572573673.db2.gz	NPJBTYIPAPKDCP-BKPPORCPSA-N	0	0	188.223	0.478	10	30		ACEERN
CC(C)CS(=O)(=O)CC[C@@H]1CO1	308065149	572573743	/nfs/dbraw/zinc/57/37/43/572573743.db2.gz	YFIBBEXRQWOJSW-MRVPVSSYSA-N	0	0	192.280	0.846	10	30		ACEERN
C#C[C@@H](C)N(C)CCF	307554556	572573799	/nfs/dbraw/zinc/57/37/99/572573799.db2.gz	SKTAGEFVVBYZMR-SSDOTTSWSA-N	0	0	129.178	0.909	10	30		ACEERN
C=C(C)C=NOC(=O)NC	307828401	572573901	/nfs/dbraw/zinc/57/39/01/572573901.db2.gz	OFJBJQRCNMRTNT-UHFFFAOYSA-N	0	0	142.158	0.904	10	30		ACEERN
CCCNN=C(C)CCO	307829185	572573923	/nfs/dbraw/zinc/57/39/23/572573923.db2.gz	IXEFXWUUCSOJGQ-UHFFFAOYSA-N	0	0	144.218	0.744	10	30		ACEERN
C#CCn1c(C)nn(C(C)C)c1=O	306263465	572574052	/nfs/dbraw/zinc/57/40/52/572574052.db2.gz	NGTAZPCPGADSIS-UHFFFAOYSA-N	0	0	179.223	0.567	10	30		ACEERN
C=C[C@H](CO)[C@@H]1CCOC(=O)C1	306248901	572574111	/nfs/dbraw/zinc/57/41/11/572574111.db2.gz	QWEKHQVFPFBDQK-HTQZYQBOSA-N	0	0	170.208	0.734	10	30		ACEERN
C#CC[C@H](O)CC(OC)OC	238339794	572574140	/nfs/dbraw/zinc/57/41/40/572574140.db2.gz	JKIHKXYZGUGVFF-ZETCQYMHSA-N	0	0	158.197	0.380	10	30		ACEERN
COC/C=C(\C)C#CCO	307828310	572574184	/nfs/dbraw/zinc/57/41/84/572574184.db2.gz	IKLFJAIDOMHLGJ-VMPITWQZSA-N	0	0	140.182	0.575	10	30		ACEERN
C=C(C)CNC(=O)c1cccc(N)n1	306221489	572574187	/nfs/dbraw/zinc/57/41/87/572574187.db2.gz	VZJXHBMLGPYMJD-UHFFFAOYSA-N	0	0	191.234	0.970	10	30		ACEERN
COC(=O)c1c[nH]c([C@H](N)CC#N)c1	238335370	572574193	/nfs/dbraw/zinc/57/41/93/572574193.db2.gz	SZMNPQWVXSGUNL-SSDOTTSWSA-N	0	0	193.206	0.715	10	30		ACEERN
C=C[C@@H](O)CCC(OC)(OC)OC	238335763	572574212	/nfs/dbraw/zinc/57/42/12/572574212.db2.gz	MWEYHEVHYNBSCB-MRVPVSSYSA-N	0	0	190.239	0.907	10	30		ACEERN
C=C(OC)[C@H](O)C(C)(OC)OC	238339442	572574224	/nfs/dbraw/zinc/57/42/24/572574224.db2.gz	ZSRDBQVBRSLGTC-ZETCQYMHSA-N	0	0	176.212	0.516	10	30		ACEERN
COC(=O)[C@@H](C)NC(C)=CC(C)=O	238335135	572574233	/nfs/dbraw/zinc/57/42/33/572574233.db2.gz	XDLUWMZNWXYJBS-HQZHTGGTSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CC1C[C@H](O)[C@@H](O)C1	307507769	572574321	/nfs/dbraw/zinc/57/43/21/572574321.db2.gz	ZSNQYVKRFAWCBZ-BQBZGAKWSA-N	0	0	128.171	0.304	10	30		ACEERN
O=CCCC(=O)N1CCCCO1	308068775	572574329	/nfs/dbraw/zinc/57/43/29/572574329.db2.gz	AMBWZFHAPIGMEQ-UHFFFAOYSA-N	0	0	171.196	0.520	10	30		ACEERN
CCOCCON[C@H](C)CC#N	308068834	572574341	/nfs/dbraw/zinc/57/43/41/572574341.db2.gz	AGNDHPSQMYMDMQ-MRVPVSSYSA-N	0	0	172.228	0.846	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCOCC	308068820	572574351	/nfs/dbraw/zinc/57/43/51/572574351.db2.gz	AFKLAIMWEWLKQA-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C=CCN(CC=C)[C@@H]1C(=O)N[C@H]1C	214843341	572574412	/nfs/dbraw/zinc/57/44/12/572574412.db2.gz	XTANYMPLRKTIBI-IUCAKERBSA-N	0	0	180.251	0.547	10	30		ACEERN
C#CC(=O)NC1(CCO)CCCC1	306259063	572574456	/nfs/dbraw/zinc/57/44/56/572574456.db2.gz	JDHUFOXOAUMJKC-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]1C1CC1	307559231	572574459	/nfs/dbraw/zinc/57/44/59/572574459.db2.gz	WVLGYKIVEZGZDG-DTWKUNHWSA-N	0	0	163.220	0.782	10	30		ACEERN
C=CCN(C)[C@H]1C[C@H](C)OC1=O	306277927	572574480	/nfs/dbraw/zinc/57/44/80/572574480.db2.gz	GCSGOYDAGAPETC-YUMQZZPRSA-N	0	0	169.224	0.808	10	30		ACEERN
COCC(=O)O[C@@H](C#N)C(C)C	308068803	572574721	/nfs/dbraw/zinc/57/47/21/572574721.db2.gz	ADNDBWHYXDLJON-ZETCQYMHSA-N	0	0	171.196	0.724	10	30		ACEERN
CCOCCON[C@@H](C)CC#N	308068835	572574737	/nfs/dbraw/zinc/57/47/37/572574737.db2.gz	AGNDHPSQMYMDMQ-QMMMGPOBSA-N	0	0	172.228	0.846	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1C	306291060	572574741	/nfs/dbraw/zinc/57/47/41/572574741.db2.gz	RWMZUYPICMIFQH-ZETCQYMHSA-N	0	0	137.182	0.631	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H]1C[C@H](C)O	306298021	572574780	/nfs/dbraw/zinc/57/47/80/572574780.db2.gz	NSQKAHRZXCCRCN-VHSXEESVSA-N	0	0	195.262	0.772	10	30		ACEERN
C#CCON=c1ccc(C)n[nH]1	307550075	572574922	/nfs/dbraw/zinc/57/49/22/572574922.db2.gz	XLLFBAQKVKVMPM-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C#C[C@H](C)OC(=O)CCOCC	308068821	572574940	/nfs/dbraw/zinc/57/49/40/572574940.db2.gz	AFKLAIMWEWLKQA-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C=CCC[C@@H]1C[C@H](C(=O)OC)NC1=O	238336872	572574946	/nfs/dbraw/zinc/57/49/46/572574946.db2.gz	BVMXOSIYSSAQIF-HTQZYQBOSA-N	0	0	197.234	0.630	10	30		ACEERN
C#CC[C@@H](N)c1nnc([C@H](C)NC)o1	238336965	572574981	/nfs/dbraw/zinc/57/49/81/572574981.db2.gz	MSIFSYMURNMAJO-NKWVEPMBSA-N	0	0	194.238	0.373	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](OC)C(=O)OC	238336811	572574993	/nfs/dbraw/zinc/57/49/93/572574993.db2.gz	FVFGCRHFHCNALQ-RNFRBKRXSA-N	0	0	174.196	0.111	10	30		ACEERN
C=C1C(=O)O[C@@H](CC)[C@@H]1O	306225420	572575040	/nfs/dbraw/zinc/57/50/40/572575040.db2.gz	FFCRXRJPVJPOJE-NTSWFWBYSA-N	0	0	142.154	0.239	10	30		ACEERN
C=CC[C@@H](N)c1nnc([C@H](C)NC)o1	238336987	572575234	/nfs/dbraw/zinc/57/52/34/572575234.db2.gz	IYSRDCRKJJQLMW-NKWVEPMBSA-N	0	0	196.254	0.926	10	30		ACEERN
COC(=O)C[C@@H](N)c1cocc1C#N	238336518	572575260	/nfs/dbraw/zinc/57/52/60/572575260.db2.gz	LYUMZZMWZDPRBF-MRVPVSSYSA-N	0	0	194.190	0.714	10	30		ACEERN
C[C@@H]1C[C@H]1C#CCO	306208125	572575457	/nfs/dbraw/zinc/57/54/57/572575457.db2.gz	BAUIOMKTXUQALE-RNFRBKRXSA-N	0	0	110.156	0.638	10	30		ACEERN
C#CCN(C)C(=O)C1(C)COC1	306277164	572575471	/nfs/dbraw/zinc/57/54/71/572575471.db2.gz	FJNDCXZSCYTVFA-UHFFFAOYSA-N	0	0	167.208	0.115	10	30		ACEERN
C#CCNC(=O)c1cnc(CC)[nH]1	306279588	572575483	/nfs/dbraw/zinc/57/54/83/572575483.db2.gz	HPFISVVMQPBBAC-UHFFFAOYSA-N	0	0	177.207	0.335	10	30		ACEERN
CN(C)N=C(CCCO)CCCO	238336805	572575513	/nfs/dbraw/zinc/57/55/13/572575513.db2.gz	IZBVWFZDWOYDAD-UHFFFAOYSA-N	0	0	188.271	0.449	10	30		ACEERN
OC[C@H]1CCCCC1=NO	307832007	572582578	/nfs/dbraw/zinc/58/25/78/572582578.db2.gz	KXHDNKSPPAJKLQ-ZCFIWIBFSA-N	0	0	143.186	0.999	10	30		ACEERN
C#CCNC(=O)/C=C\C=C\C	87555635	572575663	/nfs/dbraw/zinc/57/56/63/572575663.db2.gz	IBFRKTYOAHVZNK-WZWXSLMZSA-N	0	0	149.193	0.868	10	30		ACEERN
CC#C[C@@H](O)c1ccnc(C)n1	306238769	572575708	/nfs/dbraw/zinc/57/57/08/572575708.db2.gz	QASHYYAAPNHMQN-SECBINFHSA-N	0	0	162.192	0.842	10	30		ACEERN
C/C=C\C(=O)OCC#N	307831774	572575759	/nfs/dbraw/zinc/57/57/59/572575759.db2.gz	VJYZMJUSBKVAPZ-IHWYPQMZSA-N	0	0	125.127	0.629	10	30		ACEERN
C=C(C)CONC(C)=O	307529198	572575771	/nfs/dbraw/zinc/57/57/71/572575771.db2.gz	LMXRPZCSWHENEK-UHFFFAOYSA-N	0	0	129.159	0.630	10	30		ACEERN
C#CCCN[C@H](C#N)CC	69769245	572575798	/nfs/dbraw/zinc/57/57/98/572575798.db2.gz	IJCFSQUVOCPMKZ-QMMMGPOBSA-N	0	0	136.198	0.901	10	30		ACEERN
C=CC[C@@H]1C[C@H](C(=O)OC)NC(=O)N1	238336742	572575809	/nfs/dbraw/zinc/57/58/09/572575809.db2.gz	USJZDKOCHBFWQN-RNFRBKRXSA-N	0	0	198.222	0.176	10	30		ACEERN
C#CCON=c1[nH]cccc1C(N)=O	306244283	572575813	/nfs/dbraw/zinc/57/58/13/572575813.db2.gz	XRPQFCMDMWSDHU-UHFFFAOYSA-N	0	0	191.190	0.157	10	30		ACEERN
C#C[C@H](N[C@H]1C[C@@H](C)OC1=O)C(C)C	306241399	572575823	/nfs/dbraw/zinc/57/58/23/572575823.db2.gz	LALZGIHMWRAWEU-UTLUCORTSA-N	0	0	195.262	0.938	10	30		ACEERN
C=C(C)C[C@@H]1C[C@H](C(=O)OC)NC1=O	238336603	572575977	/nfs/dbraw/zinc/57/59/77/572575977.db2.gz	WHFWKNJRWUZGKV-HTQZYQBOSA-N	0	0	197.234	0.630	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1csc(C)n1	307568270	572576115	/nfs/dbraw/zinc/57/61/15/572576115.db2.gz	VOUJYQRLTRLGPF-SSDOTTSWSA-N	0	0	194.259	0.985	10	30		ACEERN
C#CCCN[C@@H](C#N)CC	69769246	572576227	/nfs/dbraw/zinc/57/62/27/572576227.db2.gz	IJCFSQUVOCPMKZ-MRVPVSSYSA-N	0	0	136.198	0.901	10	30		ACEERN
C=C(C)[C@@H]1C(=O)N[C@H]1CC(OC)OC	238340121	572576278	/nfs/dbraw/zinc/57/62/78/572576278.db2.gz	LVIOANSGOFLIDR-CBAPKCEASA-N	0	0	199.250	0.686	10	30		ACEERN
CON(C)C(=O)[C@@H](C)C[C@@H](C)C=O	238343547	572576313	/nfs/dbraw/zinc/57/63/13/572576313.db2.gz	PEZJZGDWNLTPIA-SFYZADRCSA-N	0	0	187.239	0.867	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@H]1CCCCO1	306284084	572576365	/nfs/dbraw/zinc/57/63/65/572576365.db2.gz	JGOJKBSHFLPGOG-YIZRAAEISA-N	0	0	172.224	0.463	10	30		ACEERN
C[C@@H](C=O)N(C)CCc1cnn(C)c1	714510265	572577662	/nfs/dbraw/zinc/57/76/62/572577662.db2.gz	JXUFBENRKPZCFY-VIFPVBQESA-N	0	0	195.266	0.482	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnco1	306290146	572576541	/nfs/dbraw/zinc/57/65/41/572576541.db2.gz	POCOFWSLDAYYNK-ZETCQYMHSA-N	0	0	178.191	0.816	10	30		ACEERN
C=C(C)[C@H]1COC[C@@H]1CO	306279581	572576562	/nfs/dbraw/zinc/57/65/62/572576562.db2.gz	HOYIGWQBIUDZKY-JGVFFNPUSA-N	0	0	142.198	0.817	10	30		ACEERN
COC(C[C@@H]1O[C@H]1C(C)=O)OC	238340263	572576605	/nfs/dbraw/zinc/57/66/05/572576605.db2.gz	HXZLBAHSMUGLBM-XPUUQOCRSA-N	0	0	174.196	0.352	10	30		ACEERN
Cc1cnn(C[C@H](C)C#N)c(=O)c1	235167964	572576634	/nfs/dbraw/zinc/57/66/34/572576634.db2.gz	SEGORBFGPAYWBD-MRVPVSSYSA-N	0	0	177.207	0.711	10	30		ACEERN
C#CCCOn1nnc2ccccc21	306294707	572576725	/nfs/dbraw/zinc/57/67/25/572576725.db2.gz	DIBXDRNMICSVSP-UHFFFAOYSA-N	0	0	187.202	0.883	10	30		ACEERN
C=CC[C@@H](N)c1nnc([C@@H](C)NC)o1	238340115	572576785	/nfs/dbraw/zinc/57/67/85/572576785.db2.gz	IYSRDCRKJJQLMW-RNFRBKRXSA-N	0	0	196.254	0.926	10	30		ACEERN
C=C[C@H](CO)COC(C)=O	307583610	572576860	/nfs/dbraw/zinc/57/68/60/572576860.db2.gz	ZCZORXHCPBFWBK-SSDOTTSWSA-N	0	0	144.170	0.344	10	30		ACEERN
C[C@H](CCC#N)[N+](=O)[O-]	8689859	572576900	/nfs/dbraw/zinc/57/69/00/572576900.db2.gz	IEOUVTSPDJXVSJ-RXMQYKEDSA-N	0	0	128.131	0.955	10	30		ACEERN
COCC(=O)O[C@H](C#N)C(C)C	308068802	572576950	/nfs/dbraw/zinc/57/69/50/572576950.db2.gz	ADNDBWHYXDLJON-SSDOTTSWSA-N	0	0	171.196	0.724	10	30		ACEERN
CC#CCn1c(C)c(C)ncc1=O	306298199	572577059	/nfs/dbraw/zinc/57/70/59/572577059.db2.gz	DJVMWGUOIOVMDU-UHFFFAOYSA-N	0	0	176.219	0.883	10	30		ACEERN
CNC(=O)C(C)(C)NC[C@H](C)C#N	313051861	572577134	/nfs/dbraw/zinc/57/71/34/572577134.db2.gz	YPBFIHKWIILRIW-SSDOTTSWSA-N	0	0	183.255	0.260	10	30		ACEERN
C#CCCNC(=O)c1occc1N	307551003	572577136	/nfs/dbraw/zinc/57/71/36/572577136.db2.gz	RUGIVLIGXAYNNL-UHFFFAOYSA-N	0	0	178.191	0.615	10	30		ACEERN
C=C1[C@H](O)C[C@@H]2C[C@]12C(=O)OC	306242824	572577192	/nfs/dbraw/zinc/57/71/92/572577192.db2.gz	MEDQHEUCOZKULE-BHNWBGBOSA-N	0	0	168.192	0.487	10	30		ACEERN
C=CCN(CC=C)[C@@H]1C(=O)N[C@@H]1C	214843295	572577195	/nfs/dbraw/zinc/57/71/95/572577195.db2.gz	XTANYMPLRKTIBI-BDAKNGLRSA-N	0	0	180.251	0.547	10	30		ACEERN
CC#CC(=O)N(C)CCCOC	308068814	572577275	/nfs/dbraw/zinc/57/72/75/572577275.db2.gz	AEJBOUOHXXMTOC-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C#C[C@@H](O)[C@@H]1C=COC1	306267466	572577399	/nfs/dbraw/zinc/57/73/99/572577399.db2.gz	HPEDTSUINWIAEW-RNFRBKRXSA-N	0	0	124.139	0.141	10	30		ACEERN
COC(=O)C[C@@H](O)[C@@]1(C)O[C@@H]1C	238340184	572577408	/nfs/dbraw/zinc/57/74/08/572577408.db2.gz	WEMNBLWMOCQMPG-JKMUOGBPSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CC[C@@H](N)c1nnc([C@@H](C)NC)o1	238340101	572577415	/nfs/dbraw/zinc/57/74/15/572577415.db2.gz	MSIFSYMURNMAJO-RNFRBKRXSA-N	0	0	194.238	0.373	10	30		ACEERN
COC(C[C@@H]1O[C@@H]1C(C)=O)OC	238340219	572577490	/nfs/dbraw/zinc/57/74/90/572577490.db2.gz	HXZLBAHSMUGLBM-POYBYMJQSA-N	0	0	174.196	0.352	10	30		ACEERN
C=C(C)[C@H]1C(=O)N[C@H]1CC(OC)OC	238340076	572577511	/nfs/dbraw/zinc/57/75/11/572577511.db2.gz	LVIOANSGOFLIDR-IONNQARKSA-N	0	0	199.250	0.686	10	30		ACEERN
C=CCNc1ncc(C(=O)NO)s1	306234761	572577524	/nfs/dbraw/zinc/57/75/24/572577524.db2.gz	NRZSNAROPSZPPL-UHFFFAOYSA-N	0	0	199.235	0.860	10	30		ACEERN
C#C[C@H](N[C@H]1C[C@H](C)OC1=O)C(C)C	306241389	572577531	/nfs/dbraw/zinc/57/75/31/572577531.db2.gz	LALZGIHMWRAWEU-GUBZILKMSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CCCC(=O)Nc1nncs1	306263979	572577570	/nfs/dbraw/zinc/57/75/70/572577570.db2.gz	NWXYOMOYTMKYQQ-UHFFFAOYSA-N	0	0	181.220	0.890	10	30		ACEERN
COC(=O)C[C@@H](O)[C@@H]1OC1(C)C	238340090	572577562	/nfs/dbraw/zinc/57/75/62/572577562.db2.gz	PREJBSMNKTUPRY-VDTYLAMSSA-N	0	0	174.196	0.088	10	30		ACEERN
COC(C#CC#CCCCO)OC	238343149	572577627	/nfs/dbraw/zinc/57/76/27/572577627.db2.gz	IDGHFQFSVKRMJL-UHFFFAOYSA-N	0	0	182.219	0.385	10	30		ACEERN
C#CC[N@H+](C[C@H](C)C(=O)[O-])C[C@@H](C)O	71741948	572577660	/nfs/dbraw/zinc/57/76/60/572577660.db2.gz	FJRQBXCXWQIDKD-DTWKUNHWSA-N	0	0	199.250	0.023	10	30		ACEERN
C#CCNCc1nc2cccnc2[nH]1	306268816	572577879	/nfs/dbraw/zinc/57/78/79/572577879.db2.gz	KRWDMZIEYQRHEM-UHFFFAOYSA-N	0	0	186.218	0.681	10	30		ACEERN
C#CCCNC(=O)c1ccn(C)c1	307575056	572577900	/nfs/dbraw/zinc/57/79/00/572577900.db2.gz	IGLGAKFWFUNQCM-UHFFFAOYSA-N	0	0	176.219	0.778	10	30		ACEERN
C=CCC(=O)[C@H](N)c1cnn(C)c1	124319726	572584164	/nfs/dbraw/zinc/58/41/64/572584164.db2.gz	OWJVICNYCUHMLA-SECBINFHSA-N	0	0	179.223	0.565	10	30		ACEERN
COC(OC)[C@@H](C)[C@@H](O)CC#N	238345766	572584165	/nfs/dbraw/zinc/58/41/65/572584165.db2.gz	YTOFAMCNXOGHBN-BQBZGAKWSA-N	0	0	173.212	0.516	10	30		ACEERN
CON(C)C(=O)[C@@H](C)C[C@H](C)C=O	238343567	572577926	/nfs/dbraw/zinc/57/79/26/572577926.db2.gz	PEZJZGDWNLTPIA-YUMQZZPRSA-N	0	0	187.239	0.867	10	30		ACEERN
COC(=O)/C=C/[C@H](C)CC=O	238346046	572577937	/nfs/dbraw/zinc/57/79/37/572577937.db2.gz	AJEFBSUCTZDZBK-SDLBARTOSA-N	0	0	156.181	0.941	10	30		ACEERN
C=CC[N@@H+](CCC(=O)[O-])[C@H](C)C(C)=O	71739701	572577969	/nfs/dbraw/zinc/57/79/69/572577969.db2.gz	NDRUXCOCVSPMRW-MRVPVSSYSA-N	0	0	199.250	0.927	10	30		ACEERN
COC(OC)(OC)/C(N)=C/C(C)=O	238342456	572577970	/nfs/dbraw/zinc/57/79/70/572577970.db2.gz	MQVUDOJGDUNOQE-ALCCZGGFSA-N	0	0	189.211	0.011	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cc(N)on1	306216791	572577987	/nfs/dbraw/zinc/57/79/87/572577987.db2.gz	LHAVWNXWBNTMFQ-ZCFIWIBFSA-N	0	0	193.206	0.398	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C(C)(C)O	307569014	572578017	/nfs/dbraw/zinc/57/80/17/572578017.db2.gz	VEXOQVYWIOLSLR-ZETCQYMHSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C[C@H](O)C(=O)OCCCC	114681624	572578026	/nfs/dbraw/zinc/57/80/26/572578026.db2.gz	HSAOSJBJUDRCEF-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@@]1(O)CCCC(=O)C[C@H]1O	306277743	572578028	/nfs/dbraw/zinc/57/80/28/572578028.db2.gz	VARYPCYDVWADJL-NXEZZACHSA-N	0	0	184.235	0.798	10	30		ACEERN
C#CCC(CC#C)NC(=S)NC	306277579	572578103	/nfs/dbraw/zinc/57/81/03/572578103.db2.gz	NZSCLZJEQUJOCZ-UHFFFAOYSA-N	0	0	180.276	0.496	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1n[nH]cc1C	306235669	572578124	/nfs/dbraw/zinc/57/81/24/572578124.db2.gz	GYNYCPVSWBERPZ-MRVPVSSYSA-N	0	0	191.234	0.860	10	30		ACEERN
CC#CC(=O)NO[C@@H](C)CC	306286724	572578134	/nfs/dbraw/zinc/57/81/34/572578134.db2.gz	KXOMEGWGONNGLN-ZETCQYMHSA-N	0	0	155.197	0.856	10	30		ACEERN
C=CC[N@H+](CC(C)=O)C[C@H](C)C(=O)[O-]	71739429	572578135	/nfs/dbraw/zinc/57/81/35/572578135.db2.gz	ZLGHMPZOZGMAOK-QMMMGPOBSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CC[C@@](C)(O)c1ccncn1	307586001	572578231	/nfs/dbraw/zinc/57/82/31/572578231.db2.gz	OFJWDPUDLMFWDL-SECBINFHSA-N	0	0	162.192	0.707	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C(F)F	308069464	572580816	/nfs/dbraw/zinc/58/08/16/572580816.db2.gz	ARQPAYIZEWSIOO-RXMQYKEDSA-N	0	0	179.166	0.305	10	30		ACEERN
C=C(C)C(=O)C(OC)(OC)OC	238342501	572578281	/nfs/dbraw/zinc/57/82/81/572578281.db2.gz	NTYJYTIWAUUBHZ-UHFFFAOYSA-N	0	0	174.196	0.725	10	30		ACEERN
C#C[C@@H](C)N1C(=O)CC2(CCC2)C1=O	306201466	572580819	/nfs/dbraw/zinc/58/08/19/572580819.db2.gz	KQWDORGOKHOFEU-MRVPVSSYSA-N	0	0	191.230	0.937	10	30		ACEERN
C#CCCNC(=O)COC(F)F	308069529	572578303	/nfs/dbraw/zinc/57/83/03/572578303.db2.gz	AWBOYVNADXEYIO-UHFFFAOYSA-N	0	0	177.150	0.365	10	30		ACEERN
C=C1C(=O)O[C@@H](CC)[C@H]1O	306225422	572578328	/nfs/dbraw/zinc/57/83/28/572578328.db2.gz	FFCRXRJPVJPOJE-WDSKDSINSA-N	0	0	142.154	0.239	10	30		ACEERN
COCO[C@@H](C)[C@H](C=O)OCOC	238346395	572578365	/nfs/dbraw/zinc/57/83/65/572578365.db2.gz	QCXJIPCRCLNOGC-YUMQZZPRSA-N	0	0	192.211	0.183	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cc(N)on1	306216790	572578372	/nfs/dbraw/zinc/57/83/72/572578372.db2.gz	LHAVWNXWBNTMFQ-LURJTMIESA-N	0	0	193.206	0.398	10	30		ACEERN
C[C@H]1CN(C)[C@H](CC#N)C[N@H+](C)C1	251572006	572578382	/nfs/dbraw/zinc/57/83/82/572578382.db2.gz	DLKZRYNQIPXONR-NXEZZACHSA-N	0	0	181.283	0.782	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H]1C[C@@H](C)O	306298019	572578507	/nfs/dbraw/zinc/57/85/07/572578507.db2.gz	NSQKAHRZXCCRCN-NXEZZACHSA-N	0	0	195.262	0.772	10	30		ACEERN
CC#CCO[C@@H]1CCC[C@H]1O	306208085	572578546	/nfs/dbraw/zinc/57/85/46/572578546.db2.gz	AZJBCSYTBIAIEV-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=CC[C@@H]1C[C@@H](C(=O)OC)NC(=O)N1	238344467	572578642	/nfs/dbraw/zinc/57/86/42/572578642.db2.gz	USJZDKOCHBFWQN-RQJHMYQMSA-N	0	0	198.222	0.176	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1[C@H](C)C1(F)F	307511559	572578647	/nfs/dbraw/zinc/57/86/47/572578647.db2.gz	PDXMMBOZWANTJG-NKWVEPMBSA-N	0	0	187.189	0.979	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@H](F)C1	307542400	572578658	/nfs/dbraw/zinc/57/86/58/572578658.db2.gz	TZUUHUDHCRKSDL-JGVFFNPUSA-N	0	0	187.214	0.542	10	30		ACEERN
C=C(C)C[C@@H]1C[C@@H](C(=O)OC)NC1=O	238344381	572578686	/nfs/dbraw/zinc/57/86/86/572578686.db2.gz	WHFWKNJRWUZGKV-SFYZADRCSA-N	0	0	197.234	0.630	10	30		ACEERN
C#CC(=O)/N=c1\sccn1C	307573424	572578724	/nfs/dbraw/zinc/57/87/24/572578724.db2.gz	AZHWOYCFPLDJMW-FPLPWBNLSA-N	0	0	166.205	0.147	10	30		ACEERN
CON(C)C(=O)[C@@H]1CC=C[C@@H]1C=O	238344329	572578744	/nfs/dbraw/zinc/57/87/44/572578744.db2.gz	UXSKMTBJBSFOPN-HTQZYQBOSA-N	0	0	183.207	0.397	10	30		ACEERN
CC#CCOC(=O)c1ccnnc1	306276292	572578774	/nfs/dbraw/zinc/57/87/74/572578774.db2.gz	DQOCDKHDTLMJPO-UHFFFAOYSA-N	0	0	176.175	0.657	10	30		ACEERN
C[C@H](C=O)N(C)CCc1cnn(C)c1	714510263	572578796	/nfs/dbraw/zinc/57/87/96/572578796.db2.gz	JXUFBENRKPZCFY-SECBINFHSA-N	0	0	195.266	0.482	10	30		ACEERN
CC#C[C@]1(O)CCO[C@@H]1C	306297323	572578813	/nfs/dbraw/zinc/57/88/13/572578813.db2.gz	NIJFAUWZPQSVCC-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cc[nH]n1	306289981	572578836	/nfs/dbraw/zinc/57/88/36/572578836.db2.gz	OOAMHSUOMLIFKS-ZCFIWIBFSA-N	0	0	164.164	0.588	10	30		ACEERN
C#CCOc1cccnc1CO	306239625	572578849	/nfs/dbraw/zinc/57/88/49/572578849.db2.gz	SBBPKFHMPISJAU-UHFFFAOYSA-N	0	0	163.176	0.586	10	30		ACEERN
C#CC[N@@H+](CCOC)C[C@H](C)C(=O)[O-]	71742000	572582002	/nfs/dbraw/zinc/58/20/02/572582002.db2.gz	LZIVDHDVFJVCPT-VIFPVBQESA-N	0	0	199.250	0.289	10	30		ACEERN
CC#CC[C@@H](C(C)=O)C(=O)OC	238344151	572578914	/nfs/dbraw/zinc/57/89/14/572578914.db2.gz	GHVZMOVAIKYTJY-QMMMGPOBSA-N	0	0	168.192	0.778	10	30		ACEERN
C#C[C@@H](CC)N[C@@H]1CCOC1=O	306287253	572582004	/nfs/dbraw/zinc/58/20/04/572582004.db2.gz	FHMPMINQESCIPH-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC[C@@H](CC#CCO)C(=O)OC	238343938	572578938	/nfs/dbraw/zinc/57/89/38/572578938.db2.gz	DHQQVVDBTIFNPH-VIFPVBQESA-N	0	0	180.203	0.185	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C(F)F	308069465	572578939	/nfs/dbraw/zinc/57/89/39/572578939.db2.gz	ARQPAYIZEWSIOO-YFKPBYRVSA-N	0	0	179.166	0.305	10	30		ACEERN
CC#C[C@@]1(O)CC[N@@H+](CC)C1	306206198	572578951	/nfs/dbraw/zinc/57/89/51/572578951.db2.gz	PYLUBWJBGCWGKX-SECBINFHSA-N	0	0	153.225	0.466	10	30		ACEERN
C#CC(=O)Nc1ccncc1C#N	307536514	572578994	/nfs/dbraw/zinc/57/89/94/572578994.db2.gz	NZPVQVNOQAHTNP-UHFFFAOYSA-N	0	0	171.159	0.525	10	30		ACEERN
CC(=O)[C@@]12CCCON1O[C@@H](C#N)C2	256011743	572579007	/nfs/dbraw/zinc/57/90/07/572579007.db2.gz	XRNIVZBJIZWPTG-BDAKNGLRSA-N	0	0	196.206	0.569	10	30		ACEERN
CC#CC(=O)Nc1cc(C)n(C)n1	306296241	572579024	/nfs/dbraw/zinc/57/90/24/572579024.db2.gz	COZKCURZXJQIOQ-UHFFFAOYSA-N	0	0	177.207	0.690	10	30		ACEERN
CON(C)C(=O)[C@@H]1CC=C[C@H]1C=O	238344352	572579063	/nfs/dbraw/zinc/57/90/63/572579063.db2.gz	UXSKMTBJBSFOPN-JGVFFNPUSA-N	0	0	183.207	0.397	10	30		ACEERN
CON(C)C(=O)[C@@](C)(C#N)CCC=O	238346154	572579069	/nfs/dbraw/zinc/57/90/69/572579069.db2.gz	SJVQLOXTVRANSY-SECBINFHSA-N	0	0	198.222	0.515	10	30		ACEERN
C#C[C@H](C)N(C)Cc1n[nH]c(=O)s1	306223924	572579113	/nfs/dbraw/zinc/57/91/13/572579113.db2.gz	CLFXBVXZXJVCNH-LURJTMIESA-N	0	0	197.263	0.285	10	30		ACEERN
C#CC[C@](C)(O)c1ccncn1	307586002	572579267	/nfs/dbraw/zinc/57/92/67/572579267.db2.gz	OFJWDPUDLMFWDL-VIFPVBQESA-N	0	0	162.192	0.707	10	30		ACEERN
C#CCN1CCC[C@@H]1c1ncon1	306274183	572579279	/nfs/dbraw/zinc/57/92/79/572579279.db2.gz	BZMFELBPFBQACW-MRVPVSSYSA-N	0	0	177.207	0.840	10	30		ACEERN
C#CCCn1cc(C#N)ccc1=O	306283119	572579428	/nfs/dbraw/zinc/57/94/28/572579428.db2.gz	OEWNOPSYZVMXDK-UHFFFAOYSA-N	0	0	172.187	0.743	10	30		ACEERN
C[C@@H](O)COc1ccc(N)cc1C#N	83676092	572579454	/nfs/dbraw/zinc/57/94/54/572579454.db2.gz	SGQNSYPDQPTDOB-SSDOTTSWSA-N	0	0	192.218	0.900	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C[C@@H]1CO	306248671	572579464	/nfs/dbraw/zinc/57/94/64/572579464.db2.gz	XQPCHFRINMVFSH-PRJMDXOYSA-N	0	0	142.198	0.552	10	30		ACEERN
O=c1[nH]c2ccc(C#CCO)cc2[nH]1	306286940	572579740	/nfs/dbraw/zinc/57/97/40/572579740.db2.gz	GTLFGXNKBZJPEF-UHFFFAOYSA-N	0	0	188.186	0.200	10	30		ACEERN
COC(OC)C(=O)CCC=O	238343597	572579714	/nfs/dbraw/zinc/57/97/14/572579714.db2.gz	QYKFEIXJBQLYAR-UHFFFAOYSA-N	0	0	160.169	0.154	10	30		ACEERN
C=CC(=C)C[C@@H](NC(C)=O)C(=O)OC	238344404	572579720	/nfs/dbraw/zinc/57/97/20/572579720.db2.gz	YKSITQIZBAVGCP-SECBINFHSA-N	0	0	197.234	0.796	10	30		ACEERN
C#C[C@@H]1C[C@H](O)[C@@H](C)[C@H](C=C)[NH2+]1	307544976	572579759	/nfs/dbraw/zinc/57/97/59/572579759.db2.gz	AAKQCUQTRLJQRX-JXUBOQSCSA-N	0	0	165.236	0.533	10	30		ACEERN
C#CC[C@@H](O)C[C@@H](C)O	306260941	572579761	/nfs/dbraw/zinc/57/97/61/572579761.db2.gz	KSPJKEVYYSDZNF-RNFRBKRXSA-N	0	0	128.171	0.142	10	30		ACEERN
C#CCCNC(=O)C(C)(C)C#N	69791384	572579767	/nfs/dbraw/zinc/57/97/67/572579767.db2.gz	OEHJCGAUYYWBAJ-UHFFFAOYSA-N	0	0	164.208	0.676	10	30		ACEERN
C=C1[C@H](CO)CC[C@]1(C)CO	307538435	572579804	/nfs/dbraw/zinc/57/98/04/572579804.db2.gz	KJSXTSOILAJCLP-DTWKUNHWSA-N	0	0	156.225	0.944	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CC[C@H](CO)[C@@H](O)C1	306264002	572579837	/nfs/dbraw/zinc/57/98/37/572579837.db2.gz	NYPYLIYATXRHFF-AEJSXWLSSA-N	0	0	185.267	0.236	10	30		ACEERN
C#CC[N@@H+](CCOC)C[C@@H](C)C(=O)[O-]	71742001	572579847	/nfs/dbraw/zinc/57/98/47/572579847.db2.gz	LZIVDHDVFJVCPT-SECBINFHSA-N	0	0	199.250	0.289	10	30		ACEERN
C=C[C@@H](CO)Nc1nnc(C)o1	306293733	572579856	/nfs/dbraw/zinc/57/98/56/572579856.db2.gz	VFBHZPDUMRGWIT-LURJTMIESA-N	0	0	169.184	0.337	10	30		ACEERN
C[C@H](O)COc1ccc(C#N)cc1N	83676094	572579859	/nfs/dbraw/zinc/57/98/59/572579859.db2.gz	WQUQCIJAFZXFQU-ZETCQYMHSA-N	0	0	192.218	0.900	10	30		ACEERN
C#CC[N@@H+](CC=C)C[C@H](C)C(=O)[O-]	71741966	572579901	/nfs/dbraw/zinc/57/99/01/572579901.db2.gz	ATHZBMHXYQHXEC-VIFPVBQESA-N	0	0	181.235	0.828	10	30		ACEERN
C=C(C)[C@@H]1COC[C@H]1CO	306279582	572583889	/nfs/dbraw/zinc/58/38/89/572583889.db2.gz	HOYIGWQBIUDZKY-SFYZADRCSA-N	0	0	142.198	0.817	10	30		ACEERN
C=CC[C@@H](C)N1C(=O)CN(C)C1=O	306287320	572579923	/nfs/dbraw/zinc/57/99/23/572579923.db2.gz	LGQISRHLHMTLHB-SSDOTTSWSA-N	0	0	182.223	0.845	10	30		ACEERN
CC#CC(=O)N1C[C@@H](O)CC[C@@H]1C	306204621	572579984	/nfs/dbraw/zinc/57/99/84/572579984.db2.gz	UAUKTSMQWFPZLW-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CCON=CCOC(=O)CC(C)=O	713354956	572580033	/nfs/dbraw/zinc/58/00/33/572580033.db2.gz	FQTJDVOKAUSING-UHFFFAOYSA-N	0	0	197.190	0.144	10	30		ACEERN
C#CCC[C@@H](O)/C=C/C(=O)OC	238346505	572580034	/nfs/dbraw/zinc/58/00/34/572580034.db2.gz	LUMHYQVULCOLPF-HYDMIIDASA-N	0	0	168.192	0.490	10	30		ACEERN
C#CCONC(=O)CC=C	306257619	572580072	/nfs/dbraw/zinc/58/00/72/572580072.db2.gz	QDMLSKDLRUSWFZ-UHFFFAOYSA-N	0	0	139.154	0.244	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](O)CC1	306272296	572580103	/nfs/dbraw/zinc/58/01/03/572580103.db2.gz	WPJGSNYNVHREIV-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC[N@@H+](C[C@@H](C)O)C[C@@H](C)C(=O)[O-]	71741949	572580136	/nfs/dbraw/zinc/58/01/36/572580136.db2.gz	FJRQBXCXWQIDKD-RKDXNWHRSA-N	0	0	199.250	0.023	10	30		ACEERN
C#CCO[N-]C(=O)[C@]1(C)CCC[NH2+]C1	306211453	572580163	/nfs/dbraw/zinc/58/01/63/572580163.db2.gz	PTCBMXXWGJJXFL-SNVBAGLBSA-N	0	0	196.250	0.057	10	30		ACEERN
C=C(C)C[N@H+](CCO)CCC(=O)[O-]	71740404	572580210	/nfs/dbraw/zinc/58/02/10/572580210.db2.gz	XIYKIEKDLCJIKF-UHFFFAOYSA-N	0	0	187.239	0.332	10	30		ACEERN
C#CCCC[C@@H](O)/C=C/C(=O)OC	238346535	572580272	/nfs/dbraw/zinc/58/02/72/572580272.db2.gz	XMXKLYHLTGEQHD-FCZSHJHJSA-N	0	0	182.219	0.880	10	30		ACEERN
COC(OC)[C@@H](C)[C@H](O)CC#N	238345907	572580278	/nfs/dbraw/zinc/58/02/78/572580278.db2.gz	YTOFAMCNXOGHBN-NKWVEPMBSA-N	0	0	173.212	0.516	10	30		ACEERN
COC(OC)(OC)C(=O)CC#N	238342519	572580316	/nfs/dbraw/zinc/58/03/16/572580316.db2.gz	WZTLHFCUGNDNMN-UHFFFAOYSA-N	0	0	173.168	0.062	10	30		ACEERN
COC(=O)C#Cc1cnccc1OC	306267973	572580450	/nfs/dbraw/zinc/58/04/50/572580450.db2.gz	QWNYNVYGVYWFGQ-UHFFFAOYSA-N	0	0	191.186	0.615	10	30		ACEERN
C[C@H](O)COc1ccc(N)cc1C#N	83676090	572580469	/nfs/dbraw/zinc/58/04/69/572580469.db2.gz	SGQNSYPDQPTDOB-ZETCQYMHSA-N	0	0	192.218	0.900	10	30		ACEERN
C=C[C@@H]1O[C@H](O)[C@@H]2C[C@H]12	306233818	572580477	/nfs/dbraw/zinc/58/04/77/572580477.db2.gz	MWFNMKNIQLMFMS-VZFHVOOUSA-N	0	0	126.155	0.526	10	30		ACEERN
C[C@@H]1CN(C)[C@H](CC#N)C[N@H+](C)C1	251572019	572580509	/nfs/dbraw/zinc/58/05/09/572580509.db2.gz	DLKZRYNQIPXONR-VHSXEESVSA-N	0	0	181.283	0.782	10	30		ACEERN
C=C[C@@H](C=O)CCC(=O)OC	238346073	572580551	/nfs/dbraw/zinc/58/05/51/572580551.db2.gz	MMNKCCOQDCOYGP-SSDOTTSWSA-N	0	0	156.181	0.941	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C1CC(=O)C1	306274996	572580589	/nfs/dbraw/zinc/58/05/89/572580589.db2.gz	CNYIRUQCLFUQLX-QMMMGPOBSA-N	0	0	179.219	0.494	10	30		ACEERN
C#CC(C)(C)[C@H](C=O)C(=O)OC	238343746	572580613	/nfs/dbraw/zinc/58/06/13/572580613.db2.gz	MQRVQUCQOLCROA-SSDOTTSWSA-N	0	0	168.192	0.634	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCC=CO1	307574818	572580678	/nfs/dbraw/zinc/58/06/78/572580678.db2.gz	HVTYHZGWLQBNSA-QMMMGPOBSA-N	0	0	166.176	0.856	10	30		ACEERN
C#CC1=C(C#C)C[C@@H](CO)[C@@H](CO)C1	306287275	572580683	/nfs/dbraw/zinc/58/06/83/572580683.db2.gz	KXGRPGUCEFGOCW-TXEJJXNPSA-N	0	0	190.242	0.560	10	30		ACEERN
C#CC[C@H](C)N[C@H]1C[C@H](C)OC1=O	306265325	572580710	/nfs/dbraw/zinc/58/07/10/572580710.db2.gz	BAKAIAJQEHSPEC-CIUDSAMLSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CC[N@@H+](CCC(=O)[O-])[C@@H](CC)CO	71741918	572580785	/nfs/dbraw/zinc/58/07/85/572580785.db2.gz	UMCPKNMSHOVCJF-VIFPVBQESA-N	0	0	199.250	0.167	10	30		ACEERN
C#CC[N@H+](CCCOC)CCC(=O)[O-]	71741861	572580861	/nfs/dbraw/zinc/58/08/61/572580861.db2.gz	WVQGVIBLHSCOPU-UHFFFAOYSA-N	0	0	199.250	0.433	10	30		ACEERN
C#CCON1C(=O)C(C)=C(C)C1=O	306286959	572580876	/nfs/dbraw/zinc/58/08/76/572580876.db2.gz	XUXPGPYWMVXILN-UHFFFAOYSA-N	0	0	179.175	0.256	10	30		ACEERN
COCO[C@@H](C)[C@@H](C=O)OCOC	238346498	572580973	/nfs/dbraw/zinc/58/09/73/572580973.db2.gz	QCXJIPCRCLNOGC-JGVFFNPUSA-N	0	0	192.211	0.183	10	30		ACEERN
C#CC[C@@H](NC(C)(C)C)C(=O)OC	238344052	572581022	/nfs/dbraw/zinc/58/10/22/572581022.db2.gz	SECSHKZLIYZVNT-MRVPVSSYSA-N	0	0	183.251	0.939	10	30		ACEERN
C#CCNC(=O)C1(CC#C)CCC1	306250372	572581027	/nfs/dbraw/zinc/58/10/27/572581027.db2.gz	RTIMHGHNVGJMHI-UHFFFAOYSA-N	0	0	175.231	0.929	10	30		ACEERN
C[C@@H](O)COc1ccc(C#N)cc1N	83676096	572581030	/nfs/dbraw/zinc/58/10/30/572581030.db2.gz	WQUQCIJAFZXFQU-SSDOTTSWSA-N	0	0	192.218	0.900	10	30		ACEERN
C#CC[N@@H+](CCC(=O)[O-])[C@H](CC)CO	71741919	572581088	/nfs/dbraw/zinc/58/10/88/572581088.db2.gz	UMCPKNMSHOVCJF-SECBINFHSA-N	0	0	199.250	0.167	10	30		ACEERN
C#CC[N@H+](CCC)CCC(=O)[O-]	71741869	572581183	/nfs/dbraw/zinc/58/11/83/572581183.db2.gz	KFGMCVRGDSFZRA-UHFFFAOYSA-N	0	0	169.224	0.806	10	30		ACEERN
C#CC[N@@H+](CCCO)C[C@H](C)C(=O)[O-]	71741936	572581242	/nfs/dbraw/zinc/58/12/42/572581242.db2.gz	DBUFVZGJUPHRNU-VIFPVBQESA-N	0	0	199.250	0.025	10	30		ACEERN
C#CC[N@@H+](CCCO)C[C@@H](C)C(=O)[O-]	71741937	572581430	/nfs/dbraw/zinc/58/14/30/572581430.db2.gz	DBUFVZGJUPHRNU-SECBINFHSA-N	0	0	199.250	0.025	10	30		ACEERN
C#CCON[C@@H]1CCCCC[C@@H]1O	306296364	572581549	/nfs/dbraw/zinc/58/15/49/572581549.db2.gz	KVFYARUVJPOZSV-ZJUUUORDSA-N	0	0	183.251	0.834	10	30		ACEERN
C#CC[N@@H+](CC=C)CCC(=O)[O-]	71741881	572581704	/nfs/dbraw/zinc/58/17/04/572581704.db2.gz	FRTSLISNXUHZRB-UHFFFAOYSA-N	0	0	167.208	0.582	10	30		ACEERN
C#CCN(C)C(=O)C1(F)CCC1	306232906	572581717	/nfs/dbraw/zinc/58/17/17/572581717.db2.gz	AQUPAOUOHFPMGU-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
C=CC[N@H+](CC(C)=O)C[C@@H](C)C(=O)[O-]	71739430	572581750	/nfs/dbraw/zinc/58/17/50/572581750.db2.gz	ZLGHMPZOZGMAOK-MRVPVSSYSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C)[C@H](NC(=O)NC)[C@H](C)OC	238349971	572581752	/nfs/dbraw/zinc/58/17/52/572581752.db2.gz	WJWSGLHGZYHSHJ-YUMQZZPRSA-N	0	0	186.255	0.895	10	30		ACEERN
C=CC[N@@H+](CCC(=O)[O-])[C@@H](C)C(C)=O	71739700	572581758	/nfs/dbraw/zinc/58/17/58/572581758.db2.gz	NDRUXCOCVSPMRW-QMMMGPOBSA-N	0	0	199.250	0.927	10	30		ACEERN
COc1nccc(C#CCO)c1F	306242372	572581792	/nfs/dbraw/zinc/58/17/92/572581792.db2.gz	AMYHMSDAECDNRK-UHFFFAOYSA-N	0	0	181.166	0.573	10	30		ACEERN
O[C@@H]1C=C[C@@H]2O[C@@H]2CCC1	307832010	572581795	/nfs/dbraw/zinc/58/17/95/572581795.db2.gz	KXJWURHLHQSXCA-RNJXMRFFSA-N	0	0	140.182	0.855	10	30		ACEERN
C=C[C@H](O)[C@@H](C)[C@H](O)CC	307573059	572581807	/nfs/dbraw/zinc/58/18/07/572581807.db2.gz	FZMPNIIKWOUCJZ-GJMOJQLCSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CCONC(=O)/C=C/C	306231195	572581834	/nfs/dbraw/zinc/58/18/34/572581834.db2.gz	CCHJOSUCTAIGMW-HWKANZROSA-N	0	0	139.154	0.244	10	30		ACEERN
C=C(CC)CNc1ncnc(N)n1	306232699	572581906	/nfs/dbraw/zinc/58/19/06/572581906.db2.gz	CBCTXTHMHNMCNG-UHFFFAOYSA-N	0	0	179.227	0.832	10	30		ACEERN
COC(=O)C[C@H]1CC(=O)C[C@@H](C=O)C1	238345618	572581927	/nfs/dbraw/zinc/58/19/27/572581927.db2.gz	JRCGVNMMLBSBMI-SFYZADRCSA-N	0	0	198.218	0.734	10	30		ACEERN
C[Si](C)(C)C#Cc1cnc(N)nn1	306247836	572581930	/nfs/dbraw/zinc/58/19/30/572581930.db2.gz	SWIKBRMIPVSZCT-UHFFFAOYSA-N	0	0	192.298	0.683	10	30		ACEERN
CC#CCO[C@H]1CCC[C@@H]1O	306208082	572581941	/nfs/dbraw/zinc/58/19/41/572581941.db2.gz	AZJBCSYTBIAIEV-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
COC(OC)[C@H](C)[C@H](C#N)[C@@H](C)O	238350351	572581995	/nfs/dbraw/zinc/58/19/95/572581995.db2.gz	ANEPNRZGDXWQOJ-PRJMDXOYSA-N	0	0	187.239	0.762	10	30		ACEERN
C=C1CO[C@@H]2[C@H]1CCN2C(C)=O	307509126	572582053	/nfs/dbraw/zinc/58/20/53/572582053.db2.gz	UXXLQEFDYHPXNE-DTWKUNHWSA-N	0	0	167.208	0.767	10	30		ACEERN
C=CCN(C)c1ncncc1C#N	307514937	572582147	/nfs/dbraw/zinc/58/21/47/572582147.db2.gz	PBDQNLVRFYEAQO-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
COCCN[C@H](C#N)C1CCC1	87585312	572582203	/nfs/dbraw/zinc/58/22/03/572582203.db2.gz	KRRGXKVXBGHAJD-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
C=C1CCN(C(=O)[C@H]2CCO2)CC1	307582764	572582206	/nfs/dbraw/zinc/58/22/06/572582206.db2.gz	WBKZRRMAKHQNBK-SECBINFHSA-N	0	0	181.235	0.954	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)O[C@H]1C	307514082	572582221	/nfs/dbraw/zinc/58/22/21/572582221.db2.gz	GDWOMAAYYWDAIS-KHQFGBGNSA-N	0	0	197.234	0.230	10	30		ACEERN
C#CCCC[C@H](O)/C=C/C(=O)OC	238345708	572582237	/nfs/dbraw/zinc/58/22/37/572582237.db2.gz	XMXKLYHLTGEQHD-FLOXNTQESA-N	0	0	182.219	0.880	10	30		ACEERN
CON(C)C(=O)[C@H]1CC=C[C@H]1C=O	238345697	572582262	/nfs/dbraw/zinc/58/22/62/572582262.db2.gz	UXSKMTBJBSFOPN-YUMQZZPRSA-N	0	0	183.207	0.397	10	30		ACEERN
CC#C[C@@H](O)c1cnn(C)c1	307572743	572582280	/nfs/dbraw/zinc/58/22/80/572582280.db2.gz	ZFCKGRBJIHWXFV-MRVPVSSYSA-N	0	0	150.181	0.477	10	30		ACEERN
C#C[C@@H](CC)N[C@H]1CCOC1=O	306287256	572582282	/nfs/dbraw/zinc/58/22/82/572582282.db2.gz	FHMPMINQESCIPH-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
COC(OC)[C@H](C)[C@H](O)CC#N	238350423	572582304	/nfs/dbraw/zinc/58/23/04/572582304.db2.gz	YTOFAMCNXOGHBN-RNFRBKRXSA-N	0	0	173.212	0.516	10	30		ACEERN
O[C@@H]1C=C[C@@H]2O[C@H]2CCC1	307832009	572582375	/nfs/dbraw/zinc/58/23/75/572582375.db2.gz	KXJWURHLHQSXCA-FXQIFTODSA-N	0	0	140.182	0.855	10	30		ACEERN
C#CCONCCCCF	306248560	572582400	/nfs/dbraw/zinc/58/24/00/572582400.db2.gz	HJDWXXBHTKUIPE-UHFFFAOYSA-N	0	0	145.177	0.891	10	30		ACEERN
C[C@H](C=O)CN1CC(=O)OC[C@H]1C	251586146	572582424	/nfs/dbraw/zinc/58/24/24/572582424.db2.gz	CPICFYBVAKYNCV-JGVFFNPUSA-N	0	0	185.223	0.069	10	30		ACEERN
COC(=O)[C@H]1O[C@@H]1CCC(C)=O	238350688	572582428	/nfs/dbraw/zinc/58/24/28/572582428.db2.gz	GBAUNYPEPABUNC-RQJHMYQMSA-N	0	0	172.180	0.296	10	30		ACEERN
C#CC[N@@H+](CC=C)C[C@@H](C)C(=O)[O-]	71741967	572582504	/nfs/dbraw/zinc/58/25/04/572582504.db2.gz	ATHZBMHXYQHXEC-SECBINFHSA-N	0	0	181.235	0.828	10	30		ACEERN
C#CCOC(=O)N[C@@H]1CCC[C@@H]1O	306225498	572582532	/nfs/dbraw/zinc/58/25/32/572582532.db2.gz	FKDVWBPGZRKXJL-SFYZADRCSA-N	0	0	183.207	0.259	10	30		ACEERN
C#C[C@H](OCOC)[C@@H]1NC(=O)O[C@@H]1C	238345722	572582583	/nfs/dbraw/zinc/58/25/83/572582583.db2.gz	JYSJZRVGRMOSTA-GJMOJQLCSA-N	0	0	199.206	0.106	10	30		ACEERN
C=CC[C@H](O)[C@@H]1C[C@@H]2OC(=O)C[C@@H]2O1	306229454	572582602	/nfs/dbraw/zinc/58/26/02/572582602.db2.gz	KGKBLIAATHJGTO-JBDRJPRFSA-N	0	0	198.218	0.396	10	30		ACEERN
COC(OC)[C@H](C)[C@@H](O)CC#N	238350272	572582606	/nfs/dbraw/zinc/58/26/06/572582606.db2.gz	YTOFAMCNXOGHBN-RQJHMYQMSA-N	0	0	173.212	0.516	10	30		ACEERN
C=C(CC)CN1C(=O)CNC(=O)[C@H]1C	306222812	572582609	/nfs/dbraw/zinc/58/26/09/572582609.db2.gz	XOHRKBNWXFZRRK-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C#CCCC(=O)NCCc1ncc[nH]1	236396675	572582629	/nfs/dbraw/zinc/58/26/29/572582629.db2.gz	AYMDJZWOSGKKBD-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
CC#C[C@H](O)c1ccnc(C)n1	306238770	572582632	/nfs/dbraw/zinc/58/26/32/572582632.db2.gz	QASHYYAAPNHMQN-VIFPVBQESA-N	0	0	162.192	0.842	10	30		ACEERN
C#C[C@H](C)Nc1cncc(C(N)=O)n1	306236634	572582647	/nfs/dbraw/zinc/58/26/47/572582647.db2.gz	FBEUXSDVPHNOOY-LURJTMIESA-N	0	0	190.206	0.009	10	30		ACEERN
OCCC[C@@H](O)C#Cc1cccnc1	306290537	572582653	/nfs/dbraw/zinc/58/26/53/572582653.db2.gz	QPUDRCPTFTXSQJ-LLVKDONJSA-N	0	0	191.230	0.567	10	30		ACEERN
C=C(C)[C@H](NC(=O)NC)[C@@H](C)OC	238349952	572582683	/nfs/dbraw/zinc/58/26/83/572582683.db2.gz	WJWSGLHGZYHSHJ-SFYZADRCSA-N	0	0	186.255	0.895	10	30		ACEERN
OC[C@@H]1CCCCC1=NO	307832006	572582734	/nfs/dbraw/zinc/58/27/34/572582734.db2.gz	KXHDNKSPPAJKLQ-LURJTMIESA-N	0	0	143.186	0.999	10	30		ACEERN
C#C[C@H](OCOC)C(C)(C)CO	238345662	572582740	/nfs/dbraw/zinc/58/27/40/572582740.db2.gz	HGDAWIFCBYRRCY-QMMMGPOBSA-N	0	0	172.224	0.627	10	30		ACEERN
O[C@@H]1C=C[C@H]2O[C@@H]2CCC1	307832011	572582746	/nfs/dbraw/zinc/58/27/46/572582746.db2.gz	KXJWURHLHQSXCA-XLPZGREQSA-N	0	0	140.182	0.855	10	30		ACEERN
C[C@H](C=O)CN1CC(=O)OC[C@@H]1C	251586155	572582779	/nfs/dbraw/zinc/58/27/79/572582779.db2.gz	CPICFYBVAKYNCV-YUMQZZPRSA-N	0	0	185.223	0.069	10	30		ACEERN
C#CCC[C@H](O)/C=C/C(=O)OC	238345667	572582800	/nfs/dbraw/zinc/58/28/00/572582800.db2.gz	LUMHYQVULCOLPF-CZEYKFRCSA-N	0	0	168.192	0.490	10	30		ACEERN
C#C[C@H](NCC)c1cnn(C)n1	306264022	572582815	/nfs/dbraw/zinc/58/28/15/572582815.db2.gz	OABLDEXVZHCHQS-ZETCQYMHSA-N	0	0	164.212	0.099	10	30		ACEERN
C#C[C@H](C)[NH2+]CC1=CCOCC1	307575921	572582909	/nfs/dbraw/zinc/58/29/09/572582909.db2.gz	LKGYDUYZGXQBSH-VIFPVBQESA-N	0	0	165.236	0.944	10	30		ACEERN
C#CCC[C@H](O)C[C@@H](C)O	306275868	572582968	/nfs/dbraw/zinc/58/29/68/572582968.db2.gz	GOWHWWCPGYRUCH-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
C=CCC(=O)[C@@H](N)c1cnn(C)c1	124319538	572583002	/nfs/dbraw/zinc/58/30/02/572583002.db2.gz	OWJVICNYCUHMLA-VIFPVBQESA-N	0	0	179.223	0.565	10	30		ACEERN
CN(C)C(=O)C#CC1CCC1	306240794	572583003	/nfs/dbraw/zinc/58/30/03/572583003.db2.gz	HRUWNRRYNLYXDW-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
C=C[C@]1(O)CC[C@H]1O	306276247	572583024	/nfs/dbraw/zinc/58/30/24/572583024.db2.gz	LSGRDQWTWWULMZ-RITPCOANSA-N	0	0	114.144	0.058	10	30		ACEERN
C#CCC[C@@H](O)C[C@@H](C)O	306275866	572583104	/nfs/dbraw/zinc/58/31/04/572583104.db2.gz	GOWHWWCPGYRUCH-HTQZYQBOSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CCCC(=O)NCc1cn[nH]c1	236396749	572583216	/nfs/dbraw/zinc/58/32/16/572583216.db2.gz	SOFCHVVKCFMZBG-UHFFFAOYSA-N	0	0	177.207	0.439	10	30		ACEERN
C=CCCC(=O)N(C)C#N	306293525	572583223	/nfs/dbraw/zinc/58/32/23/572583223.db2.gz	USQWEAQQZMTFEZ-UHFFFAOYSA-N	0	0	138.170	0.892	10	30		ACEERN
CON(C)C(=O)[C@H]1CC=C[C@@H]1C=O	238345676	572583252	/nfs/dbraw/zinc/58/32/52/572583252.db2.gz	UXSKMTBJBSFOPN-SFYZADRCSA-N	0	0	183.207	0.397	10	30		ACEERN
C=C[C@H](C)N1CC(=O)N(C2CC2)C1	307509621	572583281	/nfs/dbraw/zinc/58/32/81/572583281.db2.gz	JYMCRQKNAROUFJ-QMMMGPOBSA-N	0	0	180.251	0.825	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1ccco1	307565177	572583312	/nfs/dbraw/zinc/58/33/12/572583312.db2.gz	BYJHHFPPMPCZMH-QMMMGPOBSA-N	0	0	177.203	0.960	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	307566270	572583318	/nfs/dbraw/zinc/58/33/18/572583318.db2.gz	CROTYUSDRUTRSI-MAUMQABQSA-N	0	0	180.203	0.586	10	30		ACEERN
C=CC[C@H](C)N1C(=O)CN(C)C1=O	306287326	572583326	/nfs/dbraw/zinc/58/33/26/572583326.db2.gz	LGQISRHLHMTLHB-ZETCQYMHSA-N	0	0	182.223	0.845	10	30		ACEERN
C=C[C@H](C=O)CCC(=O)OC	238350380	572583494	/nfs/dbraw/zinc/58/34/94/572583494.db2.gz	MMNKCCOQDCOYGP-ZETCQYMHSA-N	0	0	156.181	0.941	10	30		ACEERN
C#C[C@H](OCOC)[C@H]1NC(=O)O[C@@H]1C	238345773	572583469	/nfs/dbraw/zinc/58/34/69/572583469.db2.gz	JYSJZRVGRMOSTA-CSMHCCOUSA-N	0	0	199.206	0.106	10	30		ACEERN
CC#CCO[C@@H]1CCC[C@@H]1O	306208079	572583481	/nfs/dbraw/zinc/58/34/81/572583481.db2.gz	AZJBCSYTBIAIEV-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
CON(C)C(=O)[C@H](C)C[C@H](C)C=O	238345058	572583507	/nfs/dbraw/zinc/58/35/07/572583507.db2.gz	PEZJZGDWNLTPIA-JGVFFNPUSA-N	0	0	187.239	0.867	10	30		ACEERN
C=CC[C@@H]1OC(=O)N[C@@H]1C(=O)OC	238345576	572583515	/nfs/dbraw/zinc/58/35/15/572583515.db2.gz	PIOAAKRAIQMCNR-WDSKDSINSA-N	0	0	185.179	0.213	10	30		ACEERN
CC#CC[N@H+](C)CCCCC(N)=O	393476991	572583672	/nfs/dbraw/zinc/58/36/72/572583672.db2.gz	MHGGSMWPYPNQFP-UHFFFAOYSA-N	0	0	182.267	0.597	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCO[C@H]1C	306237157	572583681	/nfs/dbraw/zinc/58/36/81/572583681.db2.gz	FPXSJERRCGLLNT-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CCNC(=O)[C@H]1CCC=CO1	306277314	572583689	/nfs/dbraw/zinc/58/36/89/572583689.db2.gz	FSFVXPZLFGNXKF-MRVPVSSYSA-N	0	0	167.208	0.981	10	30		ACEERN
COC(=O)[C@H](C#N)CC/C=C/CO	238349997	572583748	/nfs/dbraw/zinc/58/37/48/572583748.db2.gz	ZKMKCNJBBWWQEA-KHVHVRLGSA-N	0	0	183.207	0.628	10	30		ACEERN
C=C(C[N@H+]1CCO[C@@H](C)[C@H]1C)C(=O)[O-]	307592396	572583811	/nfs/dbraw/zinc/58/38/11/572583811.db2.gz	DXSBCHOQHQRLRZ-BDAKNGLRSA-N	0	0	199.250	0.736	10	30		ACEERN
C#CCN1CC[C@H]2CCOC(=O)[C@H]21	306211470	572583839	/nfs/dbraw/zinc/58/38/39/572583839.db2.gz	PXTMNXSDTNOVKN-IUCAKERBSA-N	0	0	179.219	0.257	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])COCC1(C)C	306231888	572583867	/nfs/dbraw/zinc/58/38/67/572583867.db2.gz	IGVGMFXRMYBIQG-JTQLQIEISA-N	0	0	197.234	0.089	10	30		ACEERN
C=C[C@H](C)[C@@]1(C)[C@@H](C)O[C@@H](O)[C@@H]1O	307582839	572584108	/nfs/dbraw/zinc/58/41/08/572584108.db2.gz	WIAKMOUZQJXDIP-LRPJSKTQSA-N	0	0	186.251	0.913	10	30		ACEERN
C=CCN(C)[C@@H]1C[C@H](C)OC1=O	306277925	572584134	/nfs/dbraw/zinc/58/41/34/572584134.db2.gz	GCSGOYDAGAPETC-JGVFFNPUSA-N	0	0	169.224	0.808	10	30		ACEERN
C=C1C[C@H](O)O[C@@H]2C=C(C)[C@@H](O)C[C@@H]12	307532257	572584213	/nfs/dbraw/zinc/58/42/13/572584213.db2.gz	ZADIJRJUOHTXHQ-UKKRHICBSA-N	0	0	196.246	0.977	10	30		ACEERN
C#Cc1ccc(CS(C)(=O)=O)cn1	307529146	572584279	/nfs/dbraw/zinc/58/42/79/572584279.db2.gz	LKZRKUZPCWJVMC-UHFFFAOYSA-N	0	0	195.243	0.608	10	30		ACEERN
C#CCCC(=O)NCc1cc[nH]n1	236396744	572584441	/nfs/dbraw/zinc/58/44/41/572584441.db2.gz	LUDSTTOFTRFXOH-UHFFFAOYSA-N	0	0	177.207	0.439	10	30		ACEERN
C=C[C@H](CO)[C@@H]1CCO[C@H](O)C1	307561378	572584485	/nfs/dbraw/zinc/58/44/85/572584485.db2.gz	YTTQSWRGFUCTQM-HLTSFMKQSA-N	0	0	172.224	0.526	10	30		ACEERN
N/C(CCCNCC(F)F)=N\O	147789232	572584501	/nfs/dbraw/zinc/58/45/01/572584501.db2.gz	GCBVKVBQDFYPIY-UHFFFAOYSA-N	0	0	181.186	0.368	10	30		ACEERN
COC(=O)[C@H](C#N)CCC(C)=O	238347649	572584579	/nfs/dbraw/zinc/58/45/79/572584579.db2.gz	BMFRQNVBSIFKER-ZETCQYMHSA-N	0	0	169.180	0.668	10	30		ACEERN
C=CCCC(=O)[C@@H](N)c1ccnn1C	402929350	572584586	/nfs/dbraw/zinc/58/45/86/572584586.db2.gz	CXYGYBVQWZTCRK-JTQLQIEISA-N	0	0	193.250	0.955	10	30		ACEERN
C=C[C@H](C)[C@@H]1NC(=O)[C@H]1[C@@H](C)O	306253042	572584593	/nfs/dbraw/zinc/58/45/93/572584593.db2.gz	JVASKQSWOCXAKG-YWIQKCBGSA-N	0	0	169.224	0.304	10	30		ACEERN
COC(=O)C[C@@H]1O[C@@H](C=O)C[C@@H]1C	238347475	572584763	/nfs/dbraw/zinc/58/47/63/572584763.db2.gz	DJMVUMXVFSIRBC-RNJXMRFFSA-N	0	0	186.207	0.542	10	30		ACEERN
C=C(C)C[C@H]1C[C@@H](C(=O)OC)NC1=O	238348308	572584849	/nfs/dbraw/zinc/58/48/49/572584849.db2.gz	WHFWKNJRWUZGKV-YUMQZZPRSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C(C)[C@H](O)CCC#CC(=O)OC	238347629	572584911	/nfs/dbraw/zinc/58/49/11/572584911.db2.gz	MEHQVMIAKZCACN-SECBINFHSA-N	0	0	182.219	0.880	10	30		ACEERN
C#C[C@@H](Nc1ncnc(N)n1)C(C)C	307589559	572584933	/nfs/dbraw/zinc/58/49/33/572584933.db2.gz	ALVYUIQKINHMHN-SSDOTTSWSA-N	0	0	191.238	0.524	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H]1CCCO1	306235876	572584955	/nfs/dbraw/zinc/58/49/55/572584955.db2.gz	DTQVPRHCTFRHOG-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C=CC[C@H]1C[C@@H](C(=O)OC)NC(=O)N1	238348395	572585011	/nfs/dbraw/zinc/58/50/11/572585011.db2.gz	USJZDKOCHBFWQN-BQBZGAKWSA-N	0	0	198.222	0.176	10	30		ACEERN
COC(=O)[C@@H](CC=O)c1cccn1C	238347318	572585077	/nfs/dbraw/zinc/58/50/77/572585077.db2.gz	AFXJXNGFYBKUKR-QMMMGPOBSA-N	0	0	195.218	0.871	10	30		ACEERN
Cn1cnc(C#CC(C)(C)O)c1	306244819	572585115	/nfs/dbraw/zinc/58/51/15/572585115.db2.gz	QAIUCLLIZZLHMP-UHFFFAOYSA-N	0	0	164.208	0.543	10	30		ACEERN
C=CCC[C@@H]1C[C@H](O)[C@@H](C(=O)OC)N1	238348704	572585122	/nfs/dbraw/zinc/58/51/22/572585122.db2.gz	QFWKZUFWNSUOSO-VGMNWLOBSA-N	0	0	199.250	0.217	10	30		ACEERN
C=CCC[C@H](O)C#CC(=O)OC	238348307	572585136	/nfs/dbraw/zinc/58/51/36/572585136.db2.gz	ZRZNIIORFZZFIA-QMMMGPOBSA-N	0	0	168.192	0.490	10	30		ACEERN
C=CC[C@H](O)[C@@H]1C[C@H]2OC(=O)C[C@@H]2O1	306229455	572585155	/nfs/dbraw/zinc/58/51/55/572585155.db2.gz	KGKBLIAATHJGTO-MAUMQABQSA-N	0	0	198.218	0.396	10	30		ACEERN
C=C(CC)CN1C(=O)COCC1=O	306279899	572585239	/nfs/dbraw/zinc/58/52/39/572585239.db2.gz	ZVOGQQAGWCFWEW-UHFFFAOYSA-N	0	0	183.207	0.338	10	30		ACEERN
C=CCC[C@@H]1C[C@@H](O)[C@@H](C(=O)OC)N1	238348720	572585204	/nfs/dbraw/zinc/58/52/04/572585204.db2.gz	QFWKZUFWNSUOSO-HLTSFMKQSA-N	0	0	199.250	0.217	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)C(=O)O1	306204784	572585221	/nfs/dbraw/zinc/58/52/21/572585221.db2.gz	NXWOOPJGKYWMGJ-RITPCOANSA-N	0	0	142.154	0.239	10	30		ACEERN
COC(=O)[C@@H](CC=O)c1ccc[nH]1	238347288	572585246	/nfs/dbraw/zinc/58/52/46/572585246.db2.gz	PSYODTIUJYNQOQ-ZETCQYMHSA-N	0	0	181.191	0.860	10	30		ACEERN
COC(=O)C#CCCC(=O)CCCO	238347289	572585262	/nfs/dbraw/zinc/58/52/62/572585262.db2.gz	XGRZWODCMCVSAB-UHFFFAOYSA-N	0	0	198.218	0.285	10	30		ACEERN
CC(C)(CC=O)[N+](=O)[O-]	114748350	572585278	/nfs/dbraw/zinc/58/52/78/572585278.db2.gz	UBOJKYMDYKUSLQ-UHFFFAOYSA-N	0	0	131.131	0.631	10	30		ACEERN
C=CCNC(=O)c1occc1N	306216540	572585323	/nfs/dbraw/zinc/58/53/23/572585323.db2.gz	CCGKMVRPABXUJC-UHFFFAOYSA-N	0	0	166.180	0.778	10	30		ACEERN
C=C(C[N@H+]1CCO[C@H](C)[C@H]1C)C(=O)[O-]	307592399	572585330	/nfs/dbraw/zinc/58/53/30/572585330.db2.gz	DXSBCHOQHQRLRZ-RKDXNWHRSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C)[C@@H](O)CCC#CC(=O)OC	238347663	572585343	/nfs/dbraw/zinc/58/53/43/572585343.db2.gz	MEHQVMIAKZCACN-VIFPVBQESA-N	0	0	182.219	0.880	10	30		ACEERN
COC(=O)C[C@@H]1O[C@H](C=O)C[C@@H]1C	238347579	572585360	/nfs/dbraw/zinc/58/53/60/572585360.db2.gz	DJMVUMXVFSIRBC-FXQIFTODSA-N	0	0	186.207	0.542	10	30		ACEERN
COCO[C@H](C=O)CCCC=O	238347278	572585391	/nfs/dbraw/zinc/58/53/91/572585391.db2.gz	ZUQAZNDWAXJOQU-QMMMGPOBSA-N	0	0	174.196	0.544	10	30		ACEERN
COC(=O)C#CCCC/C=C/CO	238347527	572585446	/nfs/dbraw/zinc/58/54/46/572585446.db2.gz	SQZWRIWOMHNBRN-FNORWQNLSA-N	0	0	182.219	0.882	10	30		ACEERN
C#CC[C@H](C)N[C@@H]1C[C@H](C)OC1=O	306265327	572585472	/nfs/dbraw/zinc/58/54/72/572585472.db2.gz	BAKAIAJQEHSPEC-XHNCKOQMSA-N	0	0	181.235	0.692	10	30		ACEERN
COC(=O)[C@@H](CCC=O)CC(C)=O	238347955	572585499	/nfs/dbraw/zinc/58/54/99/572585499.db2.gz	YDCKTTCKACEJIE-QMMMGPOBSA-N	0	0	186.207	0.734	10	30		ACEERN
C#CC(=O)NCCNc1ccccc1	307592359	572585506	/nfs/dbraw/zinc/58/55/06/572585506.db2.gz	DFKLCRGRIILQPJ-UHFFFAOYSA-N	0	0	188.230	0.848	10	30		ACEERN
COC(=O)[C@H](CC=O)CCC#N	238347440	572585509	/nfs/dbraw/zinc/58/55/09/572585509.db2.gz	GXUBYAXBQYJWIF-ZETCQYMHSA-N	0	0	169.180	0.668	10	30		ACEERN
C=C[C@@H](O)CCCC#CC(=O)OC	238347504	572585546	/nfs/dbraw/zinc/58/55/46/572585546.db2.gz	PUOBHJWNTNTFTR-SECBINFHSA-N	0	0	182.219	0.880	10	30		ACEERN
C#CCCN1CC[C@H](C)[S@@](=O)CC1	306277889	572585592	/nfs/dbraw/zinc/58/55/92/572585592.db2.gz	GALCGFYTWJMXRS-GWCFXTLKSA-N	0	0	199.319	0.853	10	30		ACEERN
C=C(C)CC[C@@H](O)C#CC(=O)OC	238348589	572585662	/nfs/dbraw/zinc/58/56/62/572585662.db2.gz	INEZNMGZMQBLII-SECBINFHSA-N	0	0	182.219	0.880	10	30		ACEERN
C=C(C[NH2+]CCC(F)F)C(=O)[O-]	308068696	572585671	/nfs/dbraw/zinc/58/56/71/572585671.db2.gz	ABWFCBQNITYGFZ-UHFFFAOYSA-N	0	0	179.166	0.872	10	30		ACEERN
CCc1cc(C#N)n(C)n1	83267492	572585673	/nfs/dbraw/zinc/58/56/73/572585673.db2.gz	GYXPZZCBCVBQHR-UHFFFAOYSA-N	0	0	135.170	0.854	10	30		ACEERN
CCCn1cnnc1C#N	204958579	572585752	/nfs/dbraw/zinc/58/57/52/572585752.db2.gz	FKKHLJPKSMHBSP-UHFFFAOYSA-N	0	0	136.158	0.560	10	30		ACEERN
C#CCOCCOC(=O)C(F)F	308068657	572585809	/nfs/dbraw/zinc/58/58/09/572585809.db2.gz	AILFSFSLANRGSO-UHFFFAOYSA-N	0	0	178.134	0.445	10	30		ACEERN
C#CC(=O)N1[C@H](C)C[C@H]1C	307577768	572585864	/nfs/dbraw/zinc/58/58/64/572585864.db2.gz	MMXNCPQCUSEKNX-RNFRBKRXSA-N	0	0	137.182	0.629	10	30		ACEERN
C=CC[C@H](CCO)OCOC	238347387	572585905	/nfs/dbraw/zinc/58/59/05/572585905.db2.gz	VRAOVBDXZPCGOL-MRVPVSSYSA-N	0	0	160.213	0.934	10	30		ACEERN
CC#CC(=O)Nc1cncnc1	307577215	572585924	/nfs/dbraw/zinc/58/59/24/572585924.db2.gz	LRJJPTXPKPAUCM-UHFFFAOYSA-N	0	0	161.164	0.438	10	30		ACEERN
C#CCn1cnn(C(C)(C)C)c1=O	306270844	572585936	/nfs/dbraw/zinc/58/59/36/572585936.db2.gz	VAZVOLZUJBTBBV-UHFFFAOYSA-N	0	0	179.223	0.433	10	30		ACEERN
C=CCC[C@@H](O)C#CC(=O)OC	238348602	572585993	/nfs/dbraw/zinc/58/59/93/572585993.db2.gz	ZRZNIIORFZZFIA-MRVPVSSYSA-N	0	0	168.192	0.490	10	30		ACEERN
C=C[C@H](O)CCCC#CC(=O)OC	238347478	572586004	/nfs/dbraw/zinc/58/60/04/572586004.db2.gz	PUOBHJWNTNTFTR-VIFPVBQESA-N	0	0	182.219	0.880	10	30		ACEERN
C#CCCNc1ncncc1OC	307522701	572586014	/nfs/dbraw/zinc/58/60/14/572586014.db2.gz	IAVKDLIXOROPSJ-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#C[C@H](CC)N[C@H]1C[C@H](C)OC1=O	307541036	572586056	/nfs/dbraw/zinc/58/60/56/572586056.db2.gz	RPBQDQMWENHNGP-YIZRAAEISA-N	0	0	181.235	0.692	10	30		ACEERN
C=CCCC(=O)[C@H](N)c1ccnn1C	402929351	572586091	/nfs/dbraw/zinc/58/60/91/572586091.db2.gz	CXYGYBVQWZTCRK-SNVBAGLBSA-N	0	0	193.250	0.955	10	30		ACEERN
C#CCCC(=O)NCc1ncc[nH]1	236396755	572586211	/nfs/dbraw/zinc/58/62/11/572586211.db2.gz	JVXFKDNCPUNJNF-UHFFFAOYSA-N	0	0	177.207	0.439	10	30		ACEERN
CC#C[C@](C)(O)[C@H](C)OC	307503642	572586251	/nfs/dbraw/zinc/58/62/51/572586251.db2.gz	XDCCBCFLSKFSEK-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
COCCN[C@@H](C#N)C1CCC1	87585311	572586255	/nfs/dbraw/zinc/58/62/55/572586255.db2.gz	KRRGXKVXBGHAJD-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
Cc1ncnc(C)c1C#N	83267471	572586262	/nfs/dbraw/zinc/58/62/62/572586262.db2.gz	GNXFQFAKTGHBSW-UHFFFAOYSA-N	0	0	133.154	0.965	10	30		ACEERN
C#CCN(C)C(=O)c1nonc1C	307571823	572586396	/nfs/dbraw/zinc/58/63/96/572586396.db2.gz	FDLDJSDIEYBHTD-UHFFFAOYSA-N	0	0	179.179	0.083	10	30		ACEERN
C=C1CCCN(c2nnnn2C)C1	306202362	572586399	/nfs/dbraw/zinc/58/63/99/572586399.db2.gz	PQAXVVWAKJIXTN-UHFFFAOYSA-N	0	0	179.227	0.367	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@H](O)[C@H]1O	306267138	572586478	/nfs/dbraw/zinc/58/64/78/572586478.db2.gz	QBYSWCNBDPGJSN-XAVMHZPKSA-N	0	0	172.224	0.462	10	30		ACEERN
C=C(C[C@H](C)CO)C(=O)OC	238351741	572586544	/nfs/dbraw/zinc/58/65/44/572586544.db2.gz	QJIKDBCHOQITNY-LURJTMIESA-N	0	0	158.197	0.734	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1n[nH]cc1C	306235670	572586581	/nfs/dbraw/zinc/58/65/81/572586581.db2.gz	GYNYCPVSWBERPZ-QMMMGPOBSA-N	0	0	191.234	0.860	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1COC1	306287991	572586616	/nfs/dbraw/zinc/58/66/16/572586616.db2.gz	LZZQHUZFHZKNTI-SSDOTTSWSA-N	0	0	167.208	0.113	10	30		ACEERN
C=CCCN1C(=O)[C@@H]2CC[C@H]2[C@@H]1O	306275957	572586660	/nfs/dbraw/zinc/58/66/60/572586660.db2.gz	DHGSPTYGHRCLJH-HLTSFMKQSA-N	0	0	181.235	0.749	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@@H]1CO	306248668	572586732	/nfs/dbraw/zinc/58/67/32/572586732.db2.gz	XQPCHFRINMVFSH-BWZBUEFSSA-N	0	0	142.198	0.552	10	30		ACEERN
C=C(CC)CN1C[C@H](O)CC1=O	306229481	572586739	/nfs/dbraw/zinc/58/67/39/572586739.db2.gz	GRAVMBWNJNOTQP-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
CS/C(=N/C#N)NCC[C@@H](C)O	87587703	572586752	/nfs/dbraw/zinc/58/67/52/572586752.db2.gz	YZERLTOPQOPJKH-ZCFIWIBFSA-N	0	0	187.268	0.547	10	30		ACEERN
C#CC[C@H](C)N[C@H]1C[C@@H](C)OC1=O	306265328	572586788	/nfs/dbraw/zinc/58/67/88/572586788.db2.gz	BAKAIAJQEHSPEC-YIZRAAEISA-N	0	0	181.235	0.692	10	30		ACEERN
CS/C(=N/C#N)N1CC[C@H](O)C1	87587599	572586868	/nfs/dbraw/zinc/58/68/68/572586868.db2.gz	CSKMOUAAIKBSOX-OQHQPDIQSA-N	0	0	185.252	0.253	10	30		ACEERN
CCOCCN/C(=N\C#N)SC	87587417	572586902	/nfs/dbraw/zinc/58/69/02/572586902.db2.gz	XHFAZZZTKDCAPQ-UHFFFAOYSA-N	0	0	187.268	0.813	10	30		ACEERN
C#CC[C@@H](C)N[C@H](C)C(=O)OC	128167453	572586912	/nfs/dbraw/zinc/58/69/12/572586912.db2.gz	OWOBKCYDTKNXGZ-HTQZYQBOSA-N	0	0	169.224	0.549	10	30		ACEERN
C=C1[C@H](O)CCN2C(=O)CC[C@H]12	307566720	572586947	/nfs/dbraw/zinc/58/69/47/572586947.db2.gz	DCFSHFFOFYMFDQ-HTQZYQBOSA-N	0	0	167.208	0.298	10	30		ACEERN
C=C1C[C@@H](O)[C@@H](CO)C1	306239533	572590529	/nfs/dbraw/zinc/59/05/29/572590529.db2.gz	GWRGXWHOWSGRPA-RNFRBKRXSA-N	0	0	128.171	0.306	10	30		ACEERN
C#CCC(=O)NCc1ccc(N)nc1	306216864	572586986	/nfs/dbraw/zinc/58/69/86/572586986.db2.gz	LSXGEAAICNSHAZ-UHFFFAOYSA-N	0	0	189.218	0.303	10	30		ACEERN
C#CCOc1cc(C#N)nc(C)n1	306223530	572591084	/nfs/dbraw/zinc/59/10/84/572591084.db2.gz	YWQVEUZKFAAOGC-UHFFFAOYSA-N	0	0	173.175	0.669	10	30		ACEERN
C=C[C@H](OC(=O)[C@@H](C)O)C1CC1	308068290	572587013	/nfs/dbraw/zinc/58/70/13/572587013.db2.gz	ZWCIFYQUIWRTSZ-SVRRBLITSA-N	0	0	170.208	0.875	10	30		ACEERN
N#CCCCc1cn[nH]n1	205379387	572587028	/nfs/dbraw/zinc/58/70/28/572587028.db2.gz	JRNCWCFHJINVNY-UHFFFAOYSA-N	0	0	136.158	0.651	10	30		ACEERN
O=C1NCCN1N=Cc1cccnc1	255964860	572587052	/nfs/dbraw/zinc/58/70/52/572587052.db2.gz	BMIXBQHTUUQYAL-UHFFFAOYSA-N	0	0	190.206	0.441	10	30		ACEERN
CS/C(=N\C#N)N(C)C[C@H](C)O	87587582	572587071	/nfs/dbraw/zinc/58/70/71/572587071.db2.gz	HSBCIOQETANZKU-XFIBDXMASA-N	0	0	187.268	0.499	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@@H](C)[C@H]1CO	306233848	572587110	/nfs/dbraw/zinc/58/71/10/572587110.db2.gz	FQOSBOSJNANCAY-XLPZGREQSA-N	0	0	170.208	0.733	10	30		ACEERN
NN=Cc1ccc([N+](=O)[O-])s1	255963227	572587143	/nfs/dbraw/zinc/58/71/43/572587143.db2.gz	ATYVFBODMVEWTH-UHFFFAOYSA-N	0	0	171.181	0.949	10	30		ACEERN
C=C(CSc1nnnn1C)OC	308068638	572587192	/nfs/dbraw/zinc/58/71/92/572587192.db2.gz	ABPOTPFBEMXWOB-UHFFFAOYSA-N	0	0	186.240	0.462	10	30		ACEERN
C#CCN[C@@H](C(=O)OCC)C1CCC1	87585476	572587256	/nfs/dbraw/zinc/58/72/56/572587256.db2.gz	PGGKZTNHNFWDNJ-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](O)[C@H]1C=COC1	306267464	572587258	/nfs/dbraw/zinc/58/72/58/572587258.db2.gz	HPEDTSUINWIAEW-BQBZGAKWSA-N	0	0	124.139	0.141	10	30		ACEERN
CS/C(=N/C#N)N1CCC[C@@H]1CO	87587446	572587301	/nfs/dbraw/zinc/58/73/01/572587301.db2.gz	NHLOBWWZAGGGCP-PLVWVKTPSA-N	0	0	199.279	0.643	10	30		ACEERN
C#CCNC(=O)c1c(N)cccc1F	306215485	572587317	/nfs/dbraw/zinc/58/73/17/572587317.db2.gz	HYHZSJSFNSOKHO-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C=C[C@@]1(O)CC=C(C)[C@@H]1O	306203715	572587340	/nfs/dbraw/zinc/58/73/40/572587340.db2.gz	MVEXIAHPRZSBIO-JGVFFNPUSA-N	0	0	140.182	0.614	10	30		ACEERN
CCN=Nc1ncccn1	255968251	572587384	/nfs/dbraw/zinc/58/73/84/572587384.db2.gz	CYADYCNPJKVJKE-UHFFFAOYSA-N	0	0	136.158	0.894	10	30		ACEERN
CS/C(=N\C#N)N(CCO)C1CC1	87587511	572587386	/nfs/dbraw/zinc/58/73/86/572587386.db2.gz	BBGBPIOHYLJSAT-NTMALXAHSA-N	0	0	199.279	0.643	10	30		ACEERN
C=CCNc1cc(C(N)=O)ccn1	306248836	572587406	/nfs/dbraw/zinc/58/74/06/572587406.db2.gz	QLCSJEOGAGXHAZ-UHFFFAOYSA-N	0	0	177.207	0.778	10	30		ACEERN
C#CCN(C)C(=O)c1occc1N	306284131	572589790	/nfs/dbraw/zinc/58/97/90/572589790.db2.gz	CMSCJACGHHVOOU-UHFFFAOYSA-N	0	0	178.191	0.567	10	30		ACEERN
CS/C(=N/C#N)N(CC#N)CC#N	87587288	572587496	/nfs/dbraw/zinc/58/74/96/572587496.db2.gz	ROQZEEGBEDKZHW-YRNVUSSQSA-N	0	0	193.235	0.536	10	30		ACEERN
CC#C[C@@]1(O)CCOC1(C)C	306247710	572587504	/nfs/dbraw/zinc/58/75/04/572587504.db2.gz	WDVCNQZSGFSUDI-SECBINFHSA-N	0	0	154.209	0.940	10	30		ACEERN
COC[C@H](C)N/C(=N\C#N)SC	87587285	572587545	/nfs/dbraw/zinc/58/75/45/572587545.db2.gz	OWEXNUGZEAXKRM-LURJTMIESA-N	0	0	187.268	0.811	10	30		ACEERN
CS/C(=N/C#N)N1CCOC[C@H]1C	87587386	572587583	/nfs/dbraw/zinc/58/75/83/572587583.db2.gz	ZSNRUOCCUJLMRC-PLVWVKTPSA-N	0	0	199.279	0.907	10	30		ACEERN
CS/C(=N/C#N)N1CC[C@@H](O)C1	87587600	572587589	/nfs/dbraw/zinc/58/75/89/572587589.db2.gz	CSKMOUAAIKBSOX-LPWOPMKCSA-N	0	0	185.252	0.253	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CC1CC1	308068535	572589853	/nfs/dbraw/zinc/58/98/53/572589853.db2.gz	ACZZLLNTEMBXDA-QMMMGPOBSA-N	0	0	169.224	0.450	10	30		ACEERN
CS/C(=N/C#N)N1CCCOCC1	87587604	572587610	/nfs/dbraw/zinc/58/76/10/572587610.db2.gz	JSJDVGOGRDNXMF-CSKARUKUSA-N	0	0	199.279	0.909	10	30		ACEERN
COCCN(C)/C(=N\C#N)SC	87587453	572587615	/nfs/dbraw/zinc/58/76/15/572587615.db2.gz	LXJWEDNLGQUNFP-VQHVLOKHSA-N	0	0	187.268	0.765	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](O)C1(C)C	306201802	572587765	/nfs/dbraw/zinc/58/77/65/572587765.db2.gz	RFXFAECMXSXOHO-HTQZYQBOSA-N	0	0	199.250	0.471	10	30		ACEERN
C=C(C)[C@@H]1C=C[C@H](CO)[C@H]1CO	306285386	572587782	/nfs/dbraw/zinc/58/77/82/572587782.db2.gz	KENYFWOMBPSZDS-KXUCPTDWSA-N	0	0	168.236	0.966	10	30		ACEERN
C#CC[C@H](C)N[C@@H](C)C(=O)OC	128166748	572587798	/nfs/dbraw/zinc/58/77/98/572587798.db2.gz	OWOBKCYDTKNXGZ-YUMQZZPRSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CCN1CCOC[C@H]1CC(F)F	306233619	572587839	/nfs/dbraw/zinc/58/78/39/572587839.db2.gz	CPCCFWHDYNGYEL-MRVPVSSYSA-N	0	0	189.205	0.976	10	30		ACEERN
OCC#Cc1ccc2c(c1)OCC2	306247726	572587854	/nfs/dbraw/zinc/58/78/54/572587854.db2.gz	GFJCRLZIAYFMBJ-UHFFFAOYSA-N	0	0	174.199	0.965	10	30		ACEERN
C=C[C@@H](OCOC)[C@@H]1O[C@@H]1C=O	238351849	572587875	/nfs/dbraw/zinc/58/78/75/572587875.db2.gz	NOPVUERXOMWRDP-PRJMDXOYSA-N	0	0	172.180	0.128	10	30		ACEERN
CCCNc1nc(N)n(CCC#N)n1	87587049	572587878	/nfs/dbraw/zinc/58/78/78/572587878.db2.gz	XUWLBDRKURABCK-UHFFFAOYSA-N	0	0	194.242	0.596	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H](CO)C1	306205396	572587900	/nfs/dbraw/zinc/58/79/00/572587900.db2.gz	YCVONTGAMHZYKQ-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
COCO[C@@H](C=O)CCCC=O	238352327	572587948	/nfs/dbraw/zinc/58/79/48/572587948.db2.gz	ZUQAZNDWAXJOQU-MRVPVSSYSA-N	0	0	174.196	0.544	10	30		ACEERN
C=CCS[C@@H]1COC[C@@H]1O	306213657	572588036	/nfs/dbraw/zinc/58/80/36/572588036.db2.gz	VBUVCKTXYSBJHK-NKWVEPMBSA-N	0	0	160.238	0.665	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1COC	306274098	572588057	/nfs/dbraw/zinc/58/80/57/572588057.db2.gz	FGPMKFAIYDLKDS-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCN[C@H](C(=O)OCC)C1CCC1	87585477	572588086	/nfs/dbraw/zinc/58/80/86/572588086.db2.gz	PGGKZTNHNFWDNJ-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN[C@@H](C(=O)OC)C1CCC1	87585474	572588096	/nfs/dbraw/zinc/58/80/96/572588096.db2.gz	WQXDJCYWSWSXKZ-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#C[C@@H](O)C(C)(C)OC	306269081	572588103	/nfs/dbraw/zinc/58/81/03/572588103.db2.gz	LFLBQLBDAMLHMM-SSDOTTSWSA-N	0	0	142.198	0.796	10	30		ACEERN
CS/C(=N/C#N)N1CCO[C@@H](C)C1	87587280	572588134	/nfs/dbraw/zinc/58/81/34/572588134.db2.gz	KBFYQSKKBYEYNU-IVJKGPJYSA-N	0	0	199.279	0.907	10	30		ACEERN
COc1ncc(C#CC=O)c(OC)n1	196518575	572594785	/nfs/dbraw/zinc/59/47/85/572594785.db2.gz	MWZBNLNFYMEGKK-UHFFFAOYSA-N	0	0	192.174	0.044	10	30		ACEERN
COC(=O)[C@@H](CO)/N=C/C(C)C	238352298	572588182	/nfs/dbraw/zinc/58/81/82/572588182.db2.gz	LKDAFYUHVAFCFP-WDTYERQASA-N	0	0	173.212	0.247	10	30		ACEERN
C#CC[C@@H](C)N[C@@H](C)C(=O)OC	128166983	572588250	/nfs/dbraw/zinc/58/82/50/572588250.db2.gz	OWOBKCYDTKNXGZ-SFYZADRCSA-N	0	0	169.224	0.549	10	30		ACEERN
C=C[C@@H](C)[C@](C)(O)[C@H](C)O	306217921	572588287	/nfs/dbraw/zinc/58/82/87/572588287.db2.gz	DRAYZQVMADCPOS-CSMHCCOUSA-N	0	0	144.214	0.940	10	30		ACEERN
CS/C(=N/C#N)N1CCO[C@H](C)C1	87587279	572588346	/nfs/dbraw/zinc/58/83/46/572588346.db2.gz	KBFYQSKKBYEYNU-PLVWVKTPSA-N	0	0	199.279	0.907	10	30		ACEERN
CC#C[C@@](C)(O)[C@H](C)OC	307503640	572588380	/nfs/dbraw/zinc/58/83/80/572588380.db2.gz	XDCCBCFLSKFSEK-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CCCCNc1nc(C)nc(N)n1	306278936	572588557	/nfs/dbraw/zinc/58/85/57/572588557.db2.gz	QXMPVACGQHUVGE-UHFFFAOYSA-N	0	0	191.238	0.588	10	30		ACEERN
C(=Nc1nc[nH]n1)c1ccccn1	255961824	572588595	/nfs/dbraw/zinc/58/85/95/572588595.db2.gz	AEALGZNZNJEHKA-UHFFFAOYSA-N	0	0	173.179	0.950	10	30		ACEERN
C=C(C[C@H](C)C=O)C(=O)OC	238351725	572588660	/nfs/dbraw/zinc/58/86/60/572588660.db2.gz	GHKLNDDTNVEOEC-LURJTMIESA-N	0	0	156.181	0.941	10	30		ACEERN
C#CCOC(=O)N[C@H]1CCC[C@@H]1O	306225500	572588667	/nfs/dbraw/zinc/58/86/67/572588667.db2.gz	FKDVWBPGZRKXJL-YUMQZZPRSA-N	0	0	183.207	0.259	10	30		ACEERN
C=C[C@H](O)[C@@H](C)[C@@H](O)CC	307573058	572588681	/nfs/dbraw/zinc/58/86/81/572588681.db2.gz	FZMPNIIKWOUCJZ-CSMHCCOUSA-N	0	0	144.214	0.940	10	30		ACEERN
COC[C@@H](C)N/C(=N\C#N)SC	87587286	572588712	/nfs/dbraw/zinc/58/87/12/572588712.db2.gz	OWEXNUGZEAXKRM-ZCFIWIBFSA-N	0	0	187.268	0.811	10	30		ACEERN
C#CCNN1CCSCC[C@@H]1C	306277692	572588780	/nfs/dbraw/zinc/58/87/80/572588780.db2.gz	FYRZXEDJHJGLSU-VIFPVBQESA-N	0	0	184.308	0.952	10	30		ACEERN
C#CCON=c1cc([N+](=O)[O-])cc[nH]1	306213249	572588806	/nfs/dbraw/zinc/58/88/06/572588806.db2.gz	TURGTJLKIOTIFD-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
C#CC(=O)NC[C@@H](C)C(F)(F)F	306265401	572588818	/nfs/dbraw/zinc/58/88/18/572588818.db2.gz	BKQQRIKYAULCEI-RXMQYKEDSA-N	0	0	179.141	0.934	10	30		ACEERN
N#C[C@@H](NCCCO)C1CCC1	87585317	572588865	/nfs/dbraw/zinc/58/88/65/572588865.db2.gz	WZNYYFXSDLKKKQ-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
C#CCNC(=O)C(F)(F)C(C)(C)O	307529648	572589027	/nfs/dbraw/zinc/58/90/27/572589027.db2.gz	UUUXRGVJTOQGMK-UHFFFAOYSA-N	0	0	191.177	0.142	10	30		ACEERN
COCO[C@H](C)[C@H](C=O)OCOC	238351522	572589058	/nfs/dbraw/zinc/58/90/58/572589058.db2.gz	QCXJIPCRCLNOGC-SFYZADRCSA-N	0	0	192.211	0.183	10	30		ACEERN
CC(C)n1ncnc1C#CC(C)(C)O	306264212	572589064	/nfs/dbraw/zinc/58/90/64/572589064.db2.gz	OIVOMJBILNCBKF-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])C1CCC1	87585473	572589093	/nfs/dbraw/zinc/58/90/93/572589093.db2.gz	OBCBLBQHTZDBBU-MRVPVSSYSA-N	0	0	167.208	0.463	10	30		ACEERN
CCN(CCO)/C(=N\C#N)SC	87587430	572589146	/nfs/dbraw/zinc/58/91/46/572589146.db2.gz	XIZXWILZGZTMJU-VQHVLOKHSA-N	0	0	187.268	0.501	10	30		ACEERN
C#CCONc1cccnc1[N+](=O)[O-]	306248508	572595426	/nfs/dbraw/zinc/59/54/26/572595426.db2.gz	UZQNLCRJIMDNRW-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
CSC(=NC[C@@H](C)CO)NC#N	87587709	572589215	/nfs/dbraw/zinc/58/92/15/572589215.db2.gz	FAGGAJGXGUIJLR-ZCFIWIBFSA-N	0	0	187.268	0.404	10	30		ACEERN
C=CC[C@]1(O)CCCC(=O)C[C@@H]1O	306277744	572589220	/nfs/dbraw/zinc/58/92/20/572589220.db2.gz	VARYPCYDVWADJL-UWVGGRQHSA-N	0	0	184.235	0.798	10	30		ACEERN
C#CCN1C(=O)Cc2occc2C1=O	306242082	572589231	/nfs/dbraw/zinc/58/92/31/572589231.db2.gz	VJGGGVHBXCQDSK-UHFFFAOYSA-N	0	0	189.170	0.438	10	30		ACEERN
O=C1CCC(=O)N1CCC[C@@H]1CO1	114921208	572589288	/nfs/dbraw/zinc/58/92/88/572589288.db2.gz	KTRZABMDKNWSFW-SSDOTTSWSA-N	0	0	183.207	0.314	10	30		ACEERN
N#C[C@H](NCCCO)C1CCC1	87585318	572589387	/nfs/dbraw/zinc/58/93/87/572589387.db2.gz	WZNYYFXSDLKKKQ-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
C=CCO[C@@H]1CN[C@@H](C(=O)OC)C1	114902251	572589443	/nfs/dbraw/zinc/58/94/43/572589443.db2.gz	ANGUKKFAWJGCEW-JGVFFNPUSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CCCN1C(=O)[C@@H]2CC[C@@H]2[C@H]1O	306275955	572589469	/nfs/dbraw/zinc/58/94/69/572589469.db2.gz	DHGSPTYGHRCLJH-DJLDLDEBSA-N	0	0	181.235	0.749	10	30		ACEERN
C#C[C@@H](OCOC)C(C)(C)CO	238350908	572589473	/nfs/dbraw/zinc/58/94/73/572589473.db2.gz	HGDAWIFCBYRRCY-MRVPVSSYSA-N	0	0	172.224	0.627	10	30		ACEERN
COCO[C@H](C=O)[C@@H](C)OCOC	238351665	572589479	/nfs/dbraw/zinc/58/94/79/572589479.db2.gz	QCXJIPCRCLNOGC-HTQZYQBOSA-N	0	0	192.211	0.183	10	30		ACEERN
CS/C(=N/C#N)N1CCC[C@@H](O)C1	87587458	572589537	/nfs/dbraw/zinc/58/95/37/572589537.db2.gz	DILNWZGSYLNATA-PLVWVKTPSA-N	0	0	199.279	0.643	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H]1CCCO1	306235873	572589544	/nfs/dbraw/zinc/58/95/44/572589544.db2.gz	DTQVPRHCTFRHOG-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C=CCN(CC)C(=O)[C@H](O)CC	308067830	572589551	/nfs/dbraw/zinc/58/95/51/572589551.db2.gz	ZMNCSGRXTMWHOL-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
CS/C(=N/C#N)N1CCC[C@H]1CO	87587447	572589560	/nfs/dbraw/zinc/58/95/60/572589560.db2.gz	NHLOBWWZAGGGCP-IVJKGPJYSA-N	0	0	199.279	0.643	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1[C@H]2CCO[C@H]21	307566268	572589571	/nfs/dbraw/zinc/58/95/71/572589571.db2.gz	CROTYUSDRUTRSI-JQCXWYLXSA-N	0	0	180.203	0.586	10	30		ACEERN
CS/C(=N/C#N)N1CCC(O)CC1	87587312	572589587	/nfs/dbraw/zinc/58/95/87/572589587.db2.gz	IIUQAKYRPSQDCU-CSKARUKUSA-N	0	0	199.279	0.643	10	30		ACEERN
C#C[C@H](O)[C@@]1(CC(=C)C)CO1	306232885	572589589	/nfs/dbraw/zinc/58/95/89/572589589.db2.gz	CNNARVXXNKFKGH-DTWKUNHWSA-N	0	0	152.193	0.716	10	30		ACEERN
C=CCO[C@H]1CN[C@@H](C(=O)OC)C1	114902254	572589590	/nfs/dbraw/zinc/58/95/90/572589590.db2.gz	ANGUKKFAWJGCEW-HTQZYQBOSA-N	0	0	185.223	0.093	10	30		ACEERN
CS/C(=N\C#N)N(C)C[C@@H](C)O	87587583	572589600	/nfs/dbraw/zinc/58/96/00/572589600.db2.gz	HSBCIOQETANZKU-JKUJOVPDSA-N	0	0	187.268	0.499	10	30		ACEERN
C=C[C@@H](OC(=O)[C@@H](C)O)C1CC1	308068288	572589628	/nfs/dbraw/zinc/58/96/28/572589628.db2.gz	ZWCIFYQUIWRTSZ-HTRCEHHLSA-N	0	0	170.208	0.875	10	30		ACEERN
CS/C(=N/C#N)N1CCOC[C@@H]1C	87587387	572589639	/nfs/dbraw/zinc/58/96/39/572589639.db2.gz	ZSNRUOCCUJLMRC-IVJKGPJYSA-N	0	0	199.279	0.907	10	30		ACEERN
CSC(=NC[C@H](C)CO)NC#N	87587708	572589675	/nfs/dbraw/zinc/58/96/75/572589675.db2.gz	FAGGAJGXGUIJLR-LURJTMIESA-N	0	0	187.268	0.404	10	30		ACEERN
CC#CCCNC=CC(=O)OC	234563658	572589716	/nfs/dbraw/zinc/58/97/16/572589716.db2.gz	HTEHAMDSJYPBAT-SOFGYWHQSA-N	0	0	167.208	0.676	10	30		ACEERN
CC#CCC[C@@H](O)c1cnn(C)n1	306254633	572589725	/nfs/dbraw/zinc/58/97/25/572589725.db2.gz	RCKNZUSYEXDNEG-SECBINFHSA-N	0	0	179.223	0.652	10	30		ACEERN
CS/C(=N/C#N)N1CCC[C@H](O)C1	87587457	572589787	/nfs/dbraw/zinc/58/97/87/572589787.db2.gz	DILNWZGSYLNATA-IVJKGPJYSA-N	0	0	199.279	0.643	10	30		ACEERN
CS/C(=N/C#N)NCC[C@H](C)O	87587702	572589831	/nfs/dbraw/zinc/58/98/31/572589831.db2.gz	YZERLTOPQOPJKH-LURJTMIESA-N	0	0	187.268	0.547	10	30		ACEERN
COC(=O)C#Cc1c[nH]c(C)cc1=O	234500122	572589838	/nfs/dbraw/zinc/58/98/38/572589838.db2.gz	QCXBJAUALGTFIV-UHFFFAOYSA-N	0	0	191.186	0.208	10	30		ACEERN
C=C(C[C@@H](C)C=O)C(=O)OC	238351511	572589908	/nfs/dbraw/zinc/58/99/08/572589908.db2.gz	GHKLNDDTNVEOEC-ZCFIWIBFSA-N	0	0	156.181	0.941	10	30		ACEERN
C#CCN[C@H](C(=O)OC)C1CCC1	87585475	572589917	/nfs/dbraw/zinc/58/99/17/572589917.db2.gz	WQXDJCYWSWSXKZ-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCN(C)S(=O)(=O)C(F)F	306285901	572589958	/nfs/dbraw/zinc/58/99/58/572589958.db2.gz	KNXOMRXHDWQGCZ-UHFFFAOYSA-N	0	0	197.206	0.494	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])C1CCC1	87585472	572589971	/nfs/dbraw/zinc/58/99/71/572589971.db2.gz	OBCBLBQHTZDBBU-QMMMGPOBSA-N	0	0	167.208	0.463	10	30		ACEERN
C#CCn1nc(C(C)(C)C)oc1=O	306288466	572590028	/nfs/dbraw/zinc/59/00/28/572590028.db2.gz	MXHALISBKOLUJV-UHFFFAOYSA-N	0	0	180.207	0.767	10	30		ACEERN
C[Si](C)(C)C#C/C=C/[C@@H](O)CO	306264362	572590188	/nfs/dbraw/zinc/59/01/88/572590188.db2.gz	OLUJPVYWFJWHPY-OTQAPUNGSA-N	0	0	184.311	0.777	10	30		ACEERN
O=C1CCC(=O)N1CCC[C@H]1CO1	114921210	572590194	/nfs/dbraw/zinc/59/01/94/572590194.db2.gz	KTRZABMDKNWSFW-ZETCQYMHSA-N	0	0	183.207	0.314	10	30		ACEERN
COCO[C@H](C=O)C(C)(C)CO	238351931	572590282	/nfs/dbraw/zinc/59/02/82/572590282.db2.gz	RAXKDIAQMASVDV-SSDOTTSWSA-N	0	0	176.212	0.193	10	30		ACEERN
CC(Cc1cc(=O)[nH]c(=O)[nH]1)=NO	255966742	572590288	/nfs/dbraw/zinc/59/02/88/572590288.db2.gz	CGYXIAZKKFBCEX-UHFFFAOYSA-N	0	0	183.167	0.280	10	30		ACEERN
CCCn1ncnc1C#CCCO	306212485	572590313	/nfs/dbraw/zinc/59/03/13/572590313.db2.gz	WBPJGDUEHZAABU-UHFFFAOYSA-N	0	0	179.223	0.422	10	30		ACEERN
C=C(C)OCCOCCOCCO	114886014	572590533	/nfs/dbraw/zinc/59/05/33/572590533.db2.gz	FFPOYXHMEDFEOW-UHFFFAOYSA-N	0	0	190.239	0.562	10	30		ACEERN
CC#C[C@H](O)c1cncn1CC	307593390	572590564	/nfs/dbraw/zinc/59/05/64/572590564.db2.gz	IYCAYZBDBVAIMO-VIFPVBQESA-N	0	0	164.208	0.960	10	30		ACEERN
C=CCNC(=O)[C@@H]1CSC(=O)C1	306266172	572590696	/nfs/dbraw/zinc/59/06/96/572590696.db2.gz	PLWVQFWQEQNYQJ-LURJTMIESA-N	0	0	185.248	0.568	10	30		ACEERN
C#CCNC(=O)/C=C/c1cc[nH]c1	306271398	572590809	/nfs/dbraw/zinc/59/08/09/572590809.db2.gz	VTEGFANDFJPQJC-ONEGZZNKSA-N	0	0	174.203	0.777	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@H](O)[C@@H]1O	306267139	572590871	/nfs/dbraw/zinc/59/08/71/572590871.db2.gz	QBYSWCNBDPGJSN-XGEHTFHBSA-N	0	0	172.224	0.462	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](O)CC1	306272295	572591132	/nfs/dbraw/zinc/59/11/32/572591132.db2.gz	WPJGSNYNVHREIV-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
C[C@@H]1CN(C2CC2)[C@@H](CC#N)C(=O)N1	251659980	572591153	/nfs/dbraw/zinc/59/11/53/572591153.db2.gz	KROGITHBHKMAQO-APPZFPTMSA-N	0	0	193.250	0.251	10	30		ACEERN
C[C@H]1CN(C2CC2)[C@@H](CC#N)C(=O)N1	251659983	572591175	/nfs/dbraw/zinc/59/11/75/572591175.db2.gz	KROGITHBHKMAQO-CBAPKCEASA-N	0	0	193.250	0.251	10	30		ACEERN
C=CCNC1(C(=O)OCC)COC1	87597824	572591213	/nfs/dbraw/zinc/59/12/13/572591213.db2.gz	QQDSAYMKXCYDEF-UHFFFAOYSA-N	0	0	185.223	0.094	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCO[C@@H]1C	306237155	572591214	/nfs/dbraw/zinc/59/12/14/572591214.db2.gz	FPXSJERRCGLLNT-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](CO)CC1	306246022	572591234	/nfs/dbraw/zinc/59/12/34/572591234.db2.gz	CNNGUOJOKXWWKA-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#C[C@@]1([C@H](O)CC)CO1	306206157	572591243	/nfs/dbraw/zinc/59/12/43/572591243.db2.gz	TXBVYZHKRPNKNE-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C#CC(=O)N1CC[N@H+](C)C[C@@H](C)C1	307522535	572594823	/nfs/dbraw/zinc/59/48/23/572594823.db2.gz	CANSUEZVWIMKNA-SECBINFHSA-N	0	0	180.251	0.030	10	30		ACEERN
CCOCCCOS(C)(=O)=O	114851164	572591382	/nfs/dbraw/zinc/59/13/82/572591382.db2.gz	FZWDCAYEVMAHSI-UHFFFAOYSA-N	0	0	182.241	0.389	10	30		ACEERN
C=CCN1C[C@@H](C)[NH2+][C@H](CC(=O)[O-])C1	251650966	572591608	/nfs/dbraw/zinc/59/16/08/572591608.db2.gz	JZKWCVZRSNVPNW-RKDXNWHRSA-N	0	0	198.266	0.309	10	30		ACEERN
NC(=O)CON=Cc1ccoc1	308072783	572591681	/nfs/dbraw/zinc/59/16/81/572591681.db2.gz	CNSNPWXKVNHDAW-UHFFFAOYSA-N	0	0	168.152	0.115	10	30		ACEERN
C#CCCCC1(O)COCCOC1	306210044	572591703	/nfs/dbraw/zinc/59/17/03/572591703.db2.gz	BXCVKBJCMIPEDV-UHFFFAOYSA-N	0	0	184.235	0.568	10	30		ACEERN
CC#CC(=O)N1CC(C)(F)C1	306206022	572591739	/nfs/dbraw/zinc/59/17/39/572591739.db2.gz	ZOTZFOPWMYAHPC-UHFFFAOYSA-N	0	0	155.172	0.580	10	30		ACEERN
CC#C[C@@H](C)[C@@H](O)/C=C/CO	306230869	572591892	/nfs/dbraw/zinc/59/18/92/572591892.db2.gz	AZSPTSUNPPSCQW-OGSWXMBVSA-N	0	0	154.209	0.555	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1ncc[nH]1	306282279	572591899	/nfs/dbraw/zinc/59/18/99/572591899.db2.gz	ZBOJUBVRLQYVJR-MRVPVSSYSA-N	0	0	163.224	0.863	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1n[nH]c(=O)s1	306223925	572591998	/nfs/dbraw/zinc/59/19/98/572591998.db2.gz	CLFXBVXZXJVCNH-ZCFIWIBFSA-N	0	0	197.263	0.285	10	30		ACEERN
COC(/C=C/C(=O)[C@@H](C)O)OC	238353218	572592107	/nfs/dbraw/zinc/59/21/07/572592107.db2.gz	TXGGIMITSADUJV-BMMSZFGTSA-N	0	0	174.196	0.111	10	30		ACEERN
C#CC(=O)Nc1c(CC)ncn1C	306226538	572592154	/nfs/dbraw/zinc/59/21/54/572592154.db2.gz	VVIJOPWAPLWVDC-UHFFFAOYSA-N	0	0	177.207	0.554	10	30		ACEERN
C#C[C@@H](O)[C@@H]1COC(CC)(CC)O1	306288767	572592163	/nfs/dbraw/zinc/59/21/63/572592163.db2.gz	NALLWNRGICZWCU-BDAKNGLRSA-N	0	0	184.235	0.912	10	30		ACEERN
C#CC(=O)NCC(F)(F)C1CC1	306207562	572592192	/nfs/dbraw/zinc/59/21/92/572592192.db2.gz	YHXRDKJTWQHMLJ-UHFFFAOYSA-N	0	0	173.162	0.781	10	30		ACEERN
CSC(C)=NOC(N)=O	307836071	572592224	/nfs/dbraw/zinc/59/22/24/572592224.db2.gz	VCFUBFMWDABVJZ-UHFFFAOYSA-N	0	0	148.187	0.778	10	30		ACEERN
C=CCOCC(=O)N1CC1	306277928	572592229	/nfs/dbraw/zinc/59/22/29/572592229.db2.gz	GCTHYGVJDCQHJN-UHFFFAOYSA-N	0	0	141.170	0.031	10	30		ACEERN
C#C[C@H](C)N(C)Cc1ccn(C)n1	306270820	572592249	/nfs/dbraw/zinc/59/22/49/572592249.db2.gz	UYMFMRAQUKVRAI-VIFPVBQESA-N	0	0	177.251	0.874	10	30		ACEERN
C=C[C@H](O)[C@H](C)[C@@H](O)CC	306237846	572592302	/nfs/dbraw/zinc/59/23/02/572592302.db2.gz	FZMPNIIKWOUCJZ-FXQIFTODSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])COCC1(C)C	306231896	572592328	/nfs/dbraw/zinc/59/23/28/572592328.db2.gz	IGVGMFXRMYBIQG-SNVBAGLBSA-N	0	0	197.234	0.089	10	30		ACEERN
C=CCN1C[C@H](CCO)[N@@H+](C)C[C@@H]1C	251655521	572592347	/nfs/dbraw/zinc/59/23/47/572592347.db2.gz	KICSXDVRAJNGTI-QWRGUYRKSA-N	0	0	198.310	0.559	10	30		ACEERN
C=C[C@@]1(O)CC[C@H]1O	306276246	572592518	/nfs/dbraw/zinc/59/25/18/572592518.db2.gz	LSGRDQWTWWULMZ-PHDIDXHHSA-N	0	0	114.144	0.058	10	30		ACEERN
C#CCN1CCOC[C@@H]1CC(F)F	306233620	572592559	/nfs/dbraw/zinc/59/25/59/572592559.db2.gz	CPCCFWHDYNGYEL-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCOC(=O)N(C)OC	306255342	572592633	/nfs/dbraw/zinc/59/26/33/572592633.db2.gz	VPSPPKMSUWDZDF-UHFFFAOYSA-N	0	0	143.142	0.249	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(C#N)nn1	306241381	572592848	/nfs/dbraw/zinc/59/28/48/572592848.db2.gz	SHCRPSMKWDSZDA-ZETCQYMHSA-N	0	0	190.206	0.307	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](O)C1(C)C	306201803	572592871	/nfs/dbraw/zinc/59/28/71/572592871.db2.gz	RFXFAECMXSXOHO-JGVFFNPUSA-N	0	0	199.250	0.471	10	30		ACEERN
C=CCNc1cnc(C(=O)OC)cn1	234556591	572592974	/nfs/dbraw/zinc/59/29/74/572592974.db2.gz	PLQWIUWJHIRRCJ-UHFFFAOYSA-N	0	0	193.206	0.861	10	30		ACEERN
C#CCC(=O)N[C@H](C)c1ncc[nH]1	235174513	572593131	/nfs/dbraw/zinc/59/31/31/572593131.db2.gz	QPQXJPHWXJEAEU-SSDOTTSWSA-N	0	0	177.207	0.610	10	30		ACEERN
CC#C[C@]1(O)C=CCC[C@H]1O	306239646	572593190	/nfs/dbraw/zinc/59/31/90/572593190.db2.gz	SHMLZTCPLKLILS-BDAKNGLRSA-N	0	0	152.193	0.452	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCCO[C@@H]1C	306299819	572593197	/nfs/dbraw/zinc/59/31/97/572593197.db2.gz	FJIZYEPNDDYKJI-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
CC#CC(=O)NC1CC(OCC)C1	306268593	572593226	/nfs/dbraw/zinc/59/32/26/572593226.db2.gz	KHZISAAWTATZJH-UHFFFAOYSA-N	0	0	181.235	0.693	10	30		ACEERN
CCSC(=NO)C(=O)NC	307838083	572593253	/nfs/dbraw/zinc/59/32/53/572593253.db2.gz	WXQGPVKZHRHDHI-UHFFFAOYSA-N	0	0	162.214	0.273	10	30		ACEERN
C=CCN1C[C@@H](C)[NH2+]C[C@@H]1CC#N	251654426	572593278	/nfs/dbraw/zinc/59/32/78/572593278.db2.gz	KFHJOVFXXIJCKV-ZJUUUORDSA-N	0	0	179.267	0.748	10	30		ACEERN
C#C/C(C)=C\[C@H]1O[C@H]1C(C)=O	306297791	572593286	/nfs/dbraw/zinc/59/32/86/572593286.db2.gz	CROKBQLDNWXMJD-CDLGPUQVSA-N	0	0	150.177	0.922	10	30		ACEERN
C#CCN1CSC[C@@H]1C(=O)OC	306287349	572593316	/nfs/dbraw/zinc/59/33/16/572593316.db2.gz	FRFKHKQADRDUGF-SSDOTTSWSA-N	0	0	185.248	0.168	10	30		ACEERN
C#CCCCn1c(C)cncc1=O	306265713	572593335	/nfs/dbraw/zinc/59/33/35/572593335.db2.gz	GVCCUADYCHXYDZ-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
C#CCOc1cnc(C#N)nc1	306268676	572593338	/nfs/dbraw/zinc/59/33/38/572593338.db2.gz	RQAVUTVSQKCWSB-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CCOC(=O)C1	306248902	572593349	/nfs/dbraw/zinc/59/33/49/572593349.db2.gz	QWEKHQVFPFBDQK-JGVFFNPUSA-N	0	0	170.208	0.734	10	30		ACEERN
C#CCOC(=O)N/C=C\C	307834294	572593365	/nfs/dbraw/zinc/59/33/65/572593365.db2.gz	SRCKSQNZSAHEDO-HYXAFXHYSA-N	0	0	139.154	0.879	10	30		ACEERN
C#CCC[C@H](O)C[C@H](C)O	306275869	572593368	/nfs/dbraw/zinc/59/33/68/572593368.db2.gz	GOWHWWCPGYRUCH-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CCOC(=O)Nc1c(N)cnn1C	306248151	572593411	/nfs/dbraw/zinc/59/34/11/572593411.db2.gz	XAYSTPZRCDJJEA-UHFFFAOYSA-N	0	0	194.194	0.184	10	30		ACEERN
COC(/C=C/C(=O)[C@H](C)O)OC	238353236	572593419	/nfs/dbraw/zinc/59/34/19/572593419.db2.gz	TXGGIMITSADUJV-OVCGOVNKSA-N	0	0	174.196	0.111	10	30		ACEERN
C#CCCOC(=O)CC1OCCO1	306216870	572593434	/nfs/dbraw/zinc/59/34/34/572593434.db2.gz	CMSBLGVRQIVBIL-UHFFFAOYSA-N	0	0	184.191	0.316	10	30		ACEERN
C#CCN(CC)C1COC1	306272812	572593441	/nfs/dbraw/zinc/59/34/41/572593441.db2.gz	YEFAXJZVMZOGEC-UHFFFAOYSA-N	0	0	139.198	0.340	10	30		ACEERN
C#CCN1CC[C@@H]2CCOC(=O)[C@H]21	306211468	572593452	/nfs/dbraw/zinc/59/34/52/572593452.db2.gz	PXTMNXSDTNOVKN-BDAKNGLRSA-N	0	0	179.219	0.257	10	30		ACEERN
C=C[C@H](C)[C@@H]1NC(=O)[C@@H]1[C@H](C)O	306253040	572593487	/nfs/dbraw/zinc/59/34/87/572593487.db2.gz	JVASKQSWOCXAKG-HSNKUXOKSA-N	0	0	169.224	0.304	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@](C)(O)C(C)C	307531543	572593661	/nfs/dbraw/zinc/59/36/61/572593661.db2.gz	XNVLVJRWDRINSU-WPRPVWTQSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CCON[C@@H]1CCOC1(C)C	306287212	572593683	/nfs/dbraw/zinc/59/36/83/572593683.db2.gz	FDSGHVOPVFDYOB-MRVPVSSYSA-N	0	0	169.224	0.708	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1C[C@H](C)O	306298020	572593727	/nfs/dbraw/zinc/59/37/27/572593727.db2.gz	NSQKAHRZXCCRCN-UWVGGRQHSA-N	0	0	195.262	0.772	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@H](C)[C@H]1CO	306233845	572593731	/nfs/dbraw/zinc/59/37/31/572593731.db2.gz	FQOSBOSJNANCAY-BWZBUEFSSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CCOC(=O)N[C@H]1CCCC[C@H]1O	306216161	572593814	/nfs/dbraw/zinc/59/38/14/572593814.db2.gz	BRICPVLJZNSHKF-DTWKUNHWSA-N	0	0	197.234	0.649	10	30		ACEERN
CC(=O)NC(=O)C#CBr	306249922	572593846	/nfs/dbraw/zinc/59/38/46/572593846.db2.gz	WWAKRMAAKLCJIW-UHFFFAOYSA-N	0	0	189.996	0.005	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCC=CO1	306277316	572593850	/nfs/dbraw/zinc/59/38/50/572593850.db2.gz	FSFVXPZLFGNXKF-QMMMGPOBSA-N	0	0	167.208	0.981	10	30		ACEERN
C#CCN1CC[C@H]2CCOC(=O)[C@@H]21	306211469	572593859	/nfs/dbraw/zinc/59/38/59/572593859.db2.gz	PXTMNXSDTNOVKN-DTWKUNHWSA-N	0	0	179.219	0.257	10	30		ACEERN
C=CC[C@H](O)C(=C)C(=O)OC	238353110	572593877	/nfs/dbraw/zinc/59/38/77/572593877.db2.gz	GFYIPZWPGGDBTL-ZETCQYMHSA-N	0	0	156.181	0.653	10	30		ACEERN
C#CC[C@H](C)N[C@@H]1C[C@@H](C)OC1=O	306265326	572593933	/nfs/dbraw/zinc/59/39/33/572593933.db2.gz	BAKAIAJQEHSPEC-DJLDLDEBSA-N	0	0	181.235	0.692	10	30		ACEERN
C=C[C@@H](CO)Nc1cccc(=O)n1C	306244957	572593979	/nfs/dbraw/zinc/59/39/79/572593979.db2.gz	BRGCGONATPFMKH-QMMMGPOBSA-N	0	0	194.234	0.344	10	30		ACEERN
C=CCN1C[C@H](C)[NH2+][C@H](CC(=O)[O-])C1	251650961	572594004	/nfs/dbraw/zinc/59/40/04/572594004.db2.gz	JZKWCVZRSNVPNW-DTWKUNHWSA-N	0	0	198.266	0.309	10	30		ACEERN
C#CCC(=O)NC[C@@]1(O)CCC[C@@H]1C	306283192	572594024	/nfs/dbraw/zinc/59/40/24/572594024.db2.gz	ONIIFUMRQQUTCM-ONGXEEELSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)N(C)CCC	306273430	572594050	/nfs/dbraw/zinc/59/40/50/572594050.db2.gz	ZNDGXFOAYUEUHT-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C=C(COC)[C@H](N)C(F)F	307554094	572594093	/nfs/dbraw/zinc/59/40/93/572594093.db2.gz	WOSSRCYQGRXXNT-YFKPBYRVSA-N	0	0	151.156	0.781	10	30		ACEERN
COCC(COC)OC[C@@H]1CO1	114997220	572594169	/nfs/dbraw/zinc/59/41/69/572594169.db2.gz	PFWOIRSUFDVHSS-MRVPVSSYSA-N	0	0	176.212	0.063	10	30		ACEERN
C=CCN1C[C@H](CCO)[N@@H+](C)C[C@H]1C	251655520	572594244	/nfs/dbraw/zinc/59/42/44/572594244.db2.gz	KICSXDVRAJNGTI-MNOVXSKESA-N	0	0	198.310	0.559	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@H](O)C1(C)C	306201805	572594583	/nfs/dbraw/zinc/59/45/83/572594583.db2.gz	RFXFAECMXSXOHO-YUMQZZPRSA-N	0	0	199.250	0.471	10	30		ACEERN
CC#CC(=O)NCCn1ccnc1	306223962	572594596	/nfs/dbraw/zinc/59/45/96/572594596.db2.gz	CPZYQCIENPUXFX-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@@H](C)[C@@H]1CO	306233847	572594618	/nfs/dbraw/zinc/59/46/18/572594618.db2.gz	FQOSBOSJNANCAY-RNJXMRFFSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CCONC(=O)c1cccc(O)c1	306238121	572594631	/nfs/dbraw/zinc/59/46/31/572594631.db2.gz	QUTDNZOOUCRGRY-UHFFFAOYSA-N	0	0	191.186	0.687	10	30		ACEERN
COC(=O)C#Cc1cnc(C)n1C	306231160	572594786	/nfs/dbraw/zinc/59/47/86/572594786.db2.gz	CBRZRSPCYCKXCT-UHFFFAOYSA-N	0	0	178.191	0.253	10	30		ACEERN
C=C(C)[C@@H]1COC[C@@H]1CO	306279583	572594685	/nfs/dbraw/zinc/59/46/85/572594685.db2.gz	HOYIGWQBIUDZKY-YUMQZZPRSA-N	0	0	142.198	0.817	10	30		ACEERN
CC[C@@H](C)C(=NO)C(N)=O	307838830	572594699	/nfs/dbraw/zinc/59/46/99/572594699.db2.gz	QKVJIHVRNWGAAO-SCSAIBSYSA-N	0	0	144.174	0.348	10	30		ACEERN
OCC#CC#C[C@@H](O)C1CCCCC1	306269928	572594713	/nfs/dbraw/zinc/59/47/13/572594713.db2.gz	NMJYWONPHPMRAS-GFCCVEGCSA-N	0	0	192.258	0.927	10	30		ACEERN
CNC(=O)ON=CCSC	307837694	572594719	/nfs/dbraw/zinc/59/47/19/572594719.db2.gz	WNKJJACMDYSNOZ-UHFFFAOYSA-N	0	0	162.214	0.691	10	30		ACEERN
COC[C@@H](COC[C@@H]1CO1)OC	114990751	572594769	/nfs/dbraw/zinc/59/47/69/572594769.db2.gz	YWXRQNJIQLHLLU-JGVFFNPUSA-N	0	0	176.212	0.063	10	30		ACEERN
C#CCN1CCN(C(C)=O)C[C@@H]1C	306292539	572594894	/nfs/dbraw/zinc/59/48/94/572594894.db2.gz	SMSBNZSQBCYPGT-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
C=CCCS(=O)(=O)N(C)OCC	308070580	572594938	/nfs/dbraw/zinc/59/49/38/572594938.db2.gz	AUHRYQKXHUVXAB-UHFFFAOYSA-N	0	0	193.268	0.776	10	30		ACEERN
CC#C[C@@]1(O)CCO[C@@H]1C	306297319	572594941	/nfs/dbraw/zinc/59/49/41/572594941.db2.gz	NIJFAUWZPQSVCC-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@]1(O)CC[C@H]2C[C@H]21	307531115	572594952	/nfs/dbraw/zinc/59/49/52/572594952.db2.gz	SUPBYQGKFOWTOA-RNJXMRFFSA-N	0	0	122.167	0.781	10	30		ACEERN
C=CCN1C[C@H](C)[NH2+]C[C@H](C(=O)[O-])C1	251617512	572595016	/nfs/dbraw/zinc/59/50/16/572595016.db2.gz	HJDDZOONYKBCSD-IUCAKERBSA-N	0	0	198.266	0.167	10	30		ACEERN
C#C[C@H](N[C@@H]1C[C@H](C)OC1=O)C(C)C	306241396	572595034	/nfs/dbraw/zinc/59/50/34/572595034.db2.gz	LALZGIHMWRAWEU-LPEHRKFASA-N	0	0	195.262	0.938	10	30		ACEERN
C#C[C@@H](O)C/C=C\C	115009650	572595077	/nfs/dbraw/zinc/59/50/77/572595077.db2.gz	MAIAJIOFZLUVCD-YSCPKTQFSA-N	0	0	110.156	0.947	10	30		ACEERN
Cc1nocc1C#N	83267232	572595141	/nfs/dbraw/zinc/59/51/41/572595141.db2.gz	PNJYMFYDZUDJDD-UHFFFAOYSA-N	0	0	108.100	0.855	10	30		ACEERN
C=C1CCCN(C(=O)[C@@H]2CCO2)C1	306222609	572595213	/nfs/dbraw/zinc/59/52/13/572595213.db2.gz	QTMKEQYJFSAKTO-VIFPVBQESA-N	0	0	181.235	0.954	10	30		ACEERN
C#CC(=O)N(C)Cc1ccnn1C	306217448	572595239	/nfs/dbraw/zinc/59/52/39/572595239.db2.gz	JZIKGGPTZVETMQ-UHFFFAOYSA-N	0	0	177.207	0.012	10	30		ACEERN
C=C[C@H](C)[C@@H]1NC(=O)[C@H]1[C@H](C)O	306253041	572595324	/nfs/dbraw/zinc/59/53/24/572595324.db2.gz	JVASKQSWOCXAKG-XAMCCFCMSA-N	0	0	169.224	0.304	10	30		ACEERN
CC[C@H](C)C(=NO)C(N)=O	307838829	572595345	/nfs/dbraw/zinc/59/53/45/572595345.db2.gz	QKVJIHVRNWGAAO-BYPYZUCNSA-N	0	0	144.174	0.348	10	30		ACEERN
C#CCOC(=O)N1CCC(O)CC1	306251147	572595367	/nfs/dbraw/zinc/59/53/67/572595367.db2.gz	ZNBULHOIFVEMHQ-UHFFFAOYSA-N	0	0	183.207	0.213	10	30		ACEERN
C=C[C@]1(O)CC[C@@H]1O	306276248	572595399	/nfs/dbraw/zinc/59/53/99/572595399.db2.gz	LSGRDQWTWWULMZ-WDSKDSINSA-N	0	0	114.144	0.058	10	30		ACEERN
C#C/C(C)=C\[C@@H]1O[C@H]1C(C)=O	306297792	572595437	/nfs/dbraw/zinc/59/54/37/572595437.db2.gz	CROKBQLDNWXMJD-CHVDZCGESA-N	0	0	150.177	0.922	10	30		ACEERN
CCc1noc(CN(C)[C@H](C)C=O)n1	714511036	572595586	/nfs/dbraw/zinc/59/55/86/572595586.db2.gz	NZTCAKSSPCLEBD-SSDOTTSWSA-N	0	0	197.238	0.651	10	30		ACEERN
NC(=O)N=C[C@@H]1CCCO1	307838864	572595617	/nfs/dbraw/zinc/59/56/17/572595617.db2.gz	QQFXYDZEFBPKKN-YFKPBYRVSA-N	0	0	142.158	0.315	10	30		ACEERN
CCc1noc(CN(C)[C@@H](C)C=O)n1	714511037	572595680	/nfs/dbraw/zinc/59/56/80/572595680.db2.gz	NZTCAKSSPCLEBD-ZETCQYMHSA-N	0	0	197.238	0.651	10	30		ACEERN
C=C(C)CCOC[C@H]([NH2+]C)C(=O)[O-]	403356205	572595690	/nfs/dbraw/zinc/59/56/90/572595690.db2.gz	GBWBNGSBVSHXMQ-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
C#CCCNc1nccc(CO)n1	306276581	572595759	/nfs/dbraw/zinc/59/57/59/572595759.db2.gz	STOUMLJHGGGLJY-UHFFFAOYSA-N	0	0	177.207	0.404	10	30		ACEERN
C#C[C@@H](O)[C@@]1(CC(=C)C)CO1	306232892	572595762	/nfs/dbraw/zinc/59/57/62/572595762.db2.gz	CNNARVXXNKFKGH-RKDXNWHRSA-N	0	0	152.193	0.716	10	30		ACEERN
CC#CC(=O)N(C)C[C@H]1CCCO1	306270849	572595837	/nfs/dbraw/zinc/59/58/37/572595837.db2.gz	VBEWBAKDXQOLEM-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CON=C1CCCC[C@@H]1O	307837104	572595852	/nfs/dbraw/zinc/59/58/52/572595852.db2.gz	QYNCJJSDPJWRQT-ZETCQYMHSA-N	0	0	143.186	0.924	10	30		ACEERN
C=CCO[C@@H]1CCN(C(C)=O)C1	308070770	572595864	/nfs/dbraw/zinc/59/58/64/572595864.db2.gz	BHDHXLUGUBRQQC-SECBINFHSA-N	0	0	169.224	0.810	10	30		ACEERN
C=C1CC[C@@H]2C[C@H]1[C@H](O)C(=O)O2	307552349	572595903	/nfs/dbraw/zinc/59/59/03/572595903.db2.gz	QGGZFBJPJDRLLU-PRJMDXOYSA-N	0	0	168.192	0.629	10	30		ACEERN
COC[C@@H](COC[C@H]1CO1)OC	114990754	572595929	/nfs/dbraw/zinc/59/59/29/572595929.db2.gz	YWXRQNJIQLHLLU-YUMQZZPRSA-N	0	0	176.212	0.063	10	30		ACEERN
C#CC(=O)N(C)C[C@@H]1CCCO1	306290706	572595931	/nfs/dbraw/zinc/59/59/31/572595931.db2.gz	QXCGFGZUHPUDRB-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
NC(=O)N=C[C@H]1CCCO1	307838863	572595954	/nfs/dbraw/zinc/59/59/54/572595954.db2.gz	QQFXYDZEFBPKKN-RXMQYKEDSA-N	0	0	142.158	0.315	10	30		ACEERN
C#CC(=O)N1CCC[C@H]1COC	306274101	572595959	/nfs/dbraw/zinc/59/59/59/572595959.db2.gz	FGPMKFAIYDLKDS-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
Cc1n[nH]cc1C=NNC1CC1	308070476	572595978	/nfs/dbraw/zinc/59/59/78/572595978.db2.gz	ASPYHZXXASLPFO-UHFFFAOYSA-N	0	0	164.212	0.804	10	30		ACEERN
C=C[C@H](O)[C@@H]1CCC[C@H]1O	306282927	572596038	/nfs/dbraw/zinc/59/60/38/572596038.db2.gz	HTDWZZPNBBCPEC-BIIVOSGPSA-N	0	0	142.198	0.694	10	30		ACEERN
CO[C@@H](C)CCC(=O)OCC#N	308070598	572596088	/nfs/dbraw/zinc/59/60/88/572596088.db2.gz	AVXDQKJZNYXZCX-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
C=C(C)[C@](C)(O)[C@H](C)O	196518286	572596220	/nfs/dbraw/zinc/59/62/20/572596220.db2.gz	NPXLKXBSFDPBFJ-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@H](C)O	306278669	572596282	/nfs/dbraw/zinc/59/62/82/572596282.db2.gz	GUSIPSNWYNJIQJ-ACZMJKKPSA-N	0	0	130.187	0.550	10	30		ACEERN
C=C(C(=O)OC)[C@@H](O)Cc1ccco1	238353288	572596295	/nfs/dbraw/zinc/59/62/95/572596295.db2.gz	VWIVIBJHXVWOCK-VIFPVBQESA-N	0	0	196.202	0.912	10	30		ACEERN
C=C1C[C@H](O)[C@@H](CO)C1	306239535	572596348	/nfs/dbraw/zinc/59/63/48/572596348.db2.gz	GWRGXWHOWSGRPA-RQJHMYQMSA-N	0	0	128.171	0.306	10	30		ACEERN
C/N=C\c1ccc(CO)o1	307839081	572596388	/nfs/dbraw/zinc/59/63/88/572596388.db2.gz	UBYRFEQJVIWALJ-YWEYNIOJSA-N	0	0	139.154	0.821	10	30		ACEERN
CON=C1CCCC[C@H]1O	307837103	572596493	/nfs/dbraw/zinc/59/64/93/572596493.db2.gz	QYNCJJSDPJWRQT-SSDOTTSWSA-N	0	0	143.186	0.924	10	30		ACEERN
C#C[C@@]1(O)CC[C@H]1C	307567769	572598039	/nfs/dbraw/zinc/59/80/39/572598039.db2.gz	UPRCDLXGXMKNIS-RNFRBKRXSA-N	0	0	110.156	0.781	10	30		ACEERN
CC#CCCn1ccnc(C)c1=O	306281555	572596898	/nfs/dbraw/zinc/59/68/98/572596898.db2.gz	XBCDXOMZPVTQOL-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
C=C1[C@@H](O)CC[C@@H]1O	306382662	572605320	/nfs/dbraw/zinc/60/53/20/572605320.db2.gz	PMFWNUKJKNWYKS-WDSKDSINSA-N	0	0	114.144	0.058	10	30		ACEERN
COCC(COC)OC[C@H]1CO1	114997221	572596943	/nfs/dbraw/zinc/59/69/43/572596943.db2.gz	PFWOIRSUFDVHSS-QMMMGPOBSA-N	0	0	176.212	0.063	10	30		ACEERN
C#CCCOc1cccc[n+]1[O-]	306267513	572596963	/nfs/dbraw/zinc/59/69/63/572596963.db2.gz	HXXLSHGWMHEGAB-UHFFFAOYSA-N	0	0	163.176	0.722	10	30		ACEERN
C#CCNN1CCSCC[C@H]1C	306277691	572597036	/nfs/dbraw/zinc/59/70/36/572597036.db2.gz	FYRZXEDJHJGLSU-SECBINFHSA-N	0	0	184.308	0.952	10	30		ACEERN
C=C(C(=O)OC)[C@@H](O)c1cccn1C	238353482	572597092	/nfs/dbraw/zinc/59/70/92/572597092.db2.gz	VWUNXKWYNQJVDP-SECBINFHSA-N	0	0	195.218	0.788	10	30		ACEERN
C#CCN(CC)[C@H]1C[C@H](C)OC1=O	306258391	572597254	/nfs/dbraw/zinc/59/72/54/572597254.db2.gz	IRGCXBIENHWZAK-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@H]1CO	306248670	572597300	/nfs/dbraw/zinc/59/73/00/572597300.db2.gz	XQPCHFRINMVFSH-GJMOJQLCSA-N	0	0	142.198	0.552	10	30		ACEERN
C#CC(=O)N(C)c1ccn(C)n1	306289853	572597306	/nfs/dbraw/zinc/59/73/06/572597306.db2.gz	OMYOBQHQNLIJIL-UHFFFAOYSA-N	0	0	163.180	0.016	10	30		ACEERN
C=C[C@@H](CO)[C@H]1CCOC(=O)C1	306248904	572597313	/nfs/dbraw/zinc/59/73/13/572597313.db2.gz	QWEKHQVFPFBDQK-YUMQZZPRSA-N	0	0	170.208	0.734	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)NOC	306247269	572597367	/nfs/dbraw/zinc/59/73/67/572597367.db2.gz	CFYBCJVTQBXAPA-ZCFIWIBFSA-N	0	0	156.185	0.211	10	30		ACEERN
C#C[C@H](NC=CC(=O)OC)C(C)C	308069798	572597391	/nfs/dbraw/zinc/59/73/91/572597391.db2.gz	OVHMFASCGNUVTB-NMTCXDENSA-N	0	0	181.235	0.921	10	30		ACEERN
C#CCOC(=O)C=C1CCOCC1	307520608	572597411	/nfs/dbraw/zinc/59/74/11/572597411.db2.gz	RCRYTEBJIMMNBY-UHFFFAOYSA-N	0	0	180.203	0.900	10	30		ACEERN
CC(C)N(CC#N)C(=O)c1cn[nH]n1	87601481	572597423	/nfs/dbraw/zinc/59/74/23/572597423.db2.gz	PTMHKXMVYAGPOF-UHFFFAOYSA-N	0	0	193.210	0.179	10	30		ACEERN
C=CCN1C[C@@H](C(=O)[O-])C[NH2+][C@H](C)C1	251617507	572597456	/nfs/dbraw/zinc/59/74/56/572597456.db2.gz	HJDDZOONYKBCSD-BDAKNGLRSA-N	0	0	198.266	0.167	10	30		ACEERN
C#CCOC(=O)c1c[nH]c(C)n1	306270602	572597473	/nfs/dbraw/zinc/59/74/73/572597473.db2.gz	UQIMYSZUXPJOMV-UHFFFAOYSA-N	0	0	164.164	0.508	10	30		ACEERN
N#CCn1c2c([nH]c1=O)CSC2	74302470	572597501	/nfs/dbraw/zinc/59/75/01/572597501.db2.gz	NEXKCKJCAWNSPS-UHFFFAOYSA-N	0	0	181.220	0.447	10	30		ACEERN
C#C[C@@H](NC=CC(=O)OC)C(C)C	308069796	572597511	/nfs/dbraw/zinc/59/75/11/572597511.db2.gz	OVHMFASCGNUVTB-ATJFRQLMSA-N	0	0	181.235	0.921	10	30		ACEERN
C=C1[C@@H]2C[C@H](O)[C@@H]3C[C@H](O)[C@@H]1[C@@H]23	307528823	572597529	/nfs/dbraw/zinc/59/75/29/572597529.db2.gz	LCYVTUZWEQGYSE-UCKHGQTESA-N	0	0	166.220	0.550	10	30		ACEERN
COC[C@H](COC[C@@H]1CO1)OC	114990752	572597562	/nfs/dbraw/zinc/59/75/62/572597562.db2.gz	YWXRQNJIQLHLLU-HTQZYQBOSA-N	0	0	176.212	0.063	10	30		ACEERN
C=CCOc1cnc(C(=O)OC)cn1	234564399	572597610	/nfs/dbraw/zinc/59/76/10/572597610.db2.gz	XVLOINVDNKTRGC-UHFFFAOYSA-N	0	0	194.190	0.828	10	30		ACEERN
C#CCCCC(=O)NOCC#C	308072811	572597616	/nfs/dbraw/zinc/59/76/16/572597616.db2.gz	BJKHWKIXELNSQN-UHFFFAOYSA-N	0	0	165.192	0.471	10	30		ACEERN
C=C[C@@H](C)N1C[C@@H](O)CO1	306367951	572599253	/nfs/dbraw/zinc/59/92/53/572599253.db2.gz	BDKPRWUCZNKFBR-RNFRBKRXSA-N	0	0	143.186	0.169	10	30		ACEERN
CCN(CCO)C(=O)CCCS	308070727	572597684	/nfs/dbraw/zinc/59/76/84/572597684.db2.gz	BFQYVKRRQPZJIN-UHFFFAOYSA-N	0	0	191.296	0.537	10	30		ACEERN
C[C@@H]1OC(C)(C)O[C@H]1C#CCO	307573769	572599258	/nfs/dbraw/zinc/59/92/58/572599258.db2.gz	GKJDWRIJEDPGQI-YUMQZZPRSA-N	0	0	170.208	0.522	10	30		ACEERN
C#CCCn1nnnc1CC	306355478	572599264	/nfs/dbraw/zinc/59/92/64/572599264.db2.gz	JOFDUEWFYDPIDR-UHFFFAOYSA-N	0	0	150.185	0.259	10	30		ACEERN
C#C[C@H](O)C/C=C\C	115009649	572597852	/nfs/dbraw/zinc/59/78/52/572597852.db2.gz	MAIAJIOFZLUVCD-GLCRXLCDSA-N	0	0	110.156	0.947	10	30		ACEERN
COC[C@H](COC[C@H]1CO1)OC	114990756	572597858	/nfs/dbraw/zinc/59/78/58/572597858.db2.gz	YWXRQNJIQLHLLU-SFYZADRCSA-N	0	0	176.212	0.063	10	30		ACEERN
CCON=C(C)[C@H]1COCCO1	308069739	572597866	/nfs/dbraw/zinc/59/78/66/572597866.db2.gz	AQSPOAXRAYZHJY-MRVPVSSYSA-N	0	0	173.212	0.814	10	30		ACEERN
COC(=O)[C@@H](CS)NCC(C)C	238354635	572597938	/nfs/dbraw/zinc/59/79/38/572597938.db2.gz	AKQJNYVIPBVUIK-SSDOTTSWSA-N	0	0	191.296	0.703	10	30		ACEERN
C=CC[C@@H](O)C(=C)C(=O)OC	238353992	572597968	/nfs/dbraw/zinc/59/79/68/572597968.db2.gz	GFYIPZWPGGDBTL-SSDOTTSWSA-N	0	0	156.181	0.653	10	30		ACEERN
C=C(COC)[C@@H](N)C(F)F	307554093	572597981	/nfs/dbraw/zinc/59/79/81/572597981.db2.gz	WOSSRCYQGRXXNT-RXMQYKEDSA-N	0	0	151.156	0.781	10	30		ACEERN
CCON=C(C)[C@@H]1COCCO1	308069742	572598045	/nfs/dbraw/zinc/59/80/45/572598045.db2.gz	AQSPOAXRAYZHJY-QMMMGPOBSA-N	0	0	173.212	0.814	10	30		ACEERN
C#CCn1c2c(ncc1=O)CCCC2	306336910	572598046	/nfs/dbraw/zinc/59/80/46/572598046.db2.gz	HCRGXXOSRWBKDV-UHFFFAOYSA-N	0	0	188.230	0.755	10	30		ACEERN
C=CCO[C@H]1CCN(C(C)=O)C1	308070771	572598119	/nfs/dbraw/zinc/59/81/19/572598119.db2.gz	BHDHXLUGUBRQQC-VIFPVBQESA-N	0	0	169.224	0.810	10	30		ACEERN
CO[C@H](C)CCC(=O)OCC#N	308070597	572598330	/nfs/dbraw/zinc/59/83/30/572598330.db2.gz	AVXDQKJZNYXZCX-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H](C)CCO1	307520094	572598359	/nfs/dbraw/zinc/59/83/59/572598359.db2.gz	XHIKXLBWXUBWAJ-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H]1CC[C@](C)([C@H](C)O)O1	306301800	572598398	/nfs/dbraw/zinc/59/83/98/572598398.db2.gz	ZQBCLTKUPYFEHG-DJLDLDEBSA-N	0	0	154.209	0.938	10	30		ACEERN
C#C[C@H](C)[C@@H](O)[C@H]1COC(C)(C)O1	306270567	572598434	/nfs/dbraw/zinc/59/84/34/572598434.db2.gz	UNDGXSUEQOBZKS-DJLDLDEBSA-N	0	0	184.235	0.768	10	30		ACEERN
OCC/N=C\c1ccc[nH]1	307841946	572598438	/nfs/dbraw/zinc/59/84/38/572598438.db2.gz	KTOPMYCBVGQQDY-VURMDHGXSA-N	0	0	138.170	0.426	10	30		ACEERN
C#CCCNC(=O)C1=CCOCC1	306240571	572598503	/nfs/dbraw/zinc/59/85/03/572598503.db2.gz	KNEABFSYYCMEAU-UHFFFAOYSA-N	0	0	179.219	0.473	10	30		ACEERN
C#CC(=O)N[C@@](C)(CO)C(C)C	307530060	572598506	/nfs/dbraw/zinc/59/85/06/572598506.db2.gz	VEIFQMDTBMSJAE-VIFPVBQESA-N	0	0	169.224	0.143	10	30		ACEERN
C#CCONc1c(C#N)c(C)nn1C	306320098	572598523	/nfs/dbraw/zinc/59/85/23/572598523.db2.gz	WIYFPDVZWUOSCI-UHFFFAOYSA-N	0	0	190.206	0.577	10	30		ACEERN
C=CC(C)(C)[C@@H]1NC(=O)[C@H]1[C@H](C)O	306306449	572598586	/nfs/dbraw/zinc/59/85/86/572598586.db2.gz	MIRDLYAZQCJZPZ-BIIVOSGPSA-N	0	0	183.251	0.694	10	30		ACEERN
C=C[C@H](COC)NC(C)=O	306399450	572598614	/nfs/dbraw/zinc/59/86/14/572598614.db2.gz	GAASGORFWJNPQI-SSDOTTSWSA-N	0	0	143.186	0.324	10	30		ACEERN
C#C[C@@H](O)[C@]1(CC(=C)C)CO1	306232882	572598710	/nfs/dbraw/zinc/59/87/10/572598710.db2.gz	CNNARVXXNKFKGH-BDAKNGLRSA-N	0	0	152.193	0.716	10	30		ACEERN
C#CCON[C@H]1CCO[C@H]1C	306315015	572598771	/nfs/dbraw/zinc/59/87/71/572598771.db2.gz	ZOLIVFBPUDZZQQ-YUMQZZPRSA-N	0	0	155.197	0.318	10	30		ACEERN
C=C(C)[C@@](C)(O)[C@H](C)O	196518268	572598796	/nfs/dbraw/zinc/59/87/96/572598796.db2.gz	NPXLKXBSFDPBFJ-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
CONC(=O)NCON=C(C)C	238353950	572598822	/nfs/dbraw/zinc/59/88/22/572598822.db2.gz	DDRQBSPJESAUGU-UHFFFAOYSA-N	0	0	175.188	0.217	10	30		ACEERN
C=CCCCOC[C@](C)([NH3+])C(=O)[O-]	403493270	572598831	/nfs/dbraw/zinc/59/88/31/572598831.db2.gz	KTVMXTVBSHJOQF-VIFPVBQESA-N	0	0	187.239	0.771	10	30		ACEERN
Cn1cc([C@@H](C#N)OCCCO)cn1	236072270	572599013	/nfs/dbraw/zinc/59/90/13/572599013.db2.gz	YCLAOTYNTSHDGY-SECBINFHSA-N	0	0	195.222	0.384	10	30		ACEERN
C=C(C[NH2+]Cc1cnn(C)c1)C(=O)[O-]	236071682	572599021	/nfs/dbraw/zinc/59/90/21/572599021.db2.gz	DZDZBLAZDNWYPB-UHFFFAOYSA-N	0	0	195.222	0.151	10	30		ACEERN
C#C[C@H](NCCC)c1cn[nH]n1	87601111	572599040	/nfs/dbraw/zinc/59/90/40/572599040.db2.gz	MYOXBJFJOKJHBA-ZETCQYMHSA-N	0	0	164.212	0.479	10	30		ACEERN
C=C(C)[C@@](C)(O)[C@@H](C)O	196518279	572599080	/nfs/dbraw/zinc/59/90/80/572599080.db2.gz	NPXLKXBSFDPBFJ-RNFRBKRXSA-N	0	0	130.187	0.694	10	30		ACEERN
CO[C@@H](C)COCCC=O	196502018	572599104	/nfs/dbraw/zinc/59/91/04/572599104.db2.gz	GEZOIKVPCWXAPX-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
C#CCOC(=O)C1(O)CCCC1	306382622	572599218	/nfs/dbraw/zinc/59/92/18/572599218.db2.gz	BGJKFFTXQFUNRY-UHFFFAOYSA-N	0	0	168.192	0.468	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NCCO)CCO1	69893766	572601821	/nfs/dbraw/zinc/60/18/21/572601821.db2.gz	PDKJKERGRLXCOG-IUCAKERBSA-N	0	0	184.239	0.030	10	30		ACEERN
C=C[C@@H](O)[C@@H]1C=CCO1	306341166	572599289	/nfs/dbraw/zinc/59/92/89/572599289.db2.gz	LPJHOCKPZHVKLQ-RQJHMYQMSA-N	0	0	126.155	0.488	10	30		ACEERN
C#CCON[C@@H]1C[C@@H](O)C1(C)C	306396569	572599323	/nfs/dbraw/zinc/59/93/23/572599323.db2.gz	IGFBZFNIRMXTGS-HTQZYQBOSA-N	0	0	169.224	0.300	10	30		ACEERN
C#CC[C@]1(O)C[C@@H](CO)C1	306398742	572599331	/nfs/dbraw/zinc/59/93/31/572599331.db2.gz	JULRTVLBCKVCHK-OCAPTIKFSA-N	0	0	140.182	0.143	10	30		ACEERN
CO[C@H](C)COCCC=O	196502029	572599411	/nfs/dbraw/zinc/59/94/11/572599411.db2.gz	GEZOIKVPCWXAPX-SSDOTTSWSA-N	0	0	146.186	0.627	10	30		ACEERN
C#C[C@@H](NC(=O)C1COC1)C(C)C	306316316	572599467	/nfs/dbraw/zinc/59/94/67/572599467.db2.gz	HGSQIEAFQBZSEC-SECBINFHSA-N	0	0	181.235	0.407	10	30		ACEERN
C#CCOC(=O)c1ccn(C)n1	306302331	572601838	/nfs/dbraw/zinc/60/18/38/572601838.db2.gz	AABWRUOHPWMEDN-UHFFFAOYSA-N	0	0	164.164	0.210	10	30		ACEERN
C#CCOC(=O)Nc1ccc(=O)[nH]c1	306359241	572599548	/nfs/dbraw/zinc/59/95/48/572599548.db2.gz	AZBBFIJUIJFZIE-UHFFFAOYSA-N	0	0	192.174	0.969	10	30		ACEERN
C#CC(=O)Nc1cc(C)no1	306353502	572599563	/nfs/dbraw/zinc/59/95/63/572599563.db2.gz	ARRVQHQDGHIOGX-UHFFFAOYSA-N	0	0	150.137	0.555	10	30		ACEERN
C=CC[C@@H]1OC(=O)O[C@H]1[C@H](C)O	306395052	572599607	/nfs/dbraw/zinc/59/96/07/572599607.db2.gz	FRKOCVPHEQSNOR-ACZMJKKPSA-N	0	0	172.180	0.847	10	30		ACEERN
C#C[C@@H]1O[C@H](O)CC[C@H]1C=C	306398995	572599701	/nfs/dbraw/zinc/59/97/01/572599701.db2.gz	LOLGKOZAHLTNAF-VGMNWLOBSA-N	0	0	152.193	0.919	10	30		ACEERN
C=C(C)C[C@@H]1C[C@](C)(O)[C@@H](O)O1	306392121	572599750	/nfs/dbraw/zinc/59/97/50/572599750.db2.gz	FKGXVWMSTATOHP-VGMNWLOBSA-N	0	0	172.224	0.811	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(C#N)cn1	306370743	572599824	/nfs/dbraw/zinc/59/98/24/572599824.db2.gz	NVQCHXMPAVCDIC-VIFPVBQESA-N	0	0	189.218	0.912	10	30		ACEERN
C=C(C)[C@](C)(O)[C@@H](C)O	196518292	572599825	/nfs/dbraw/zinc/59/98/25/572599825.db2.gz	NPXLKXBSFDPBFJ-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
CNC(=O)CCC(C)=NO	307842893	572599844	/nfs/dbraw/zinc/59/98/44/572599844.db2.gz	LSRSEVCTRBSAEQ-UHFFFAOYSA-N	0	0	144.174	0.363	10	30		ACEERN
C#CCN1CC[S@@](=O)C(C)(C)C1	306342366	572599848	/nfs/dbraw/zinc/59/98/48/572599848.db2.gz	ZYEXHPWKCTXLHA-GFCCVEGCSA-N	0	0	185.292	0.463	10	30		ACEERN
C#C[C@@H](NCCC)c1cn[nH]n1	87601112	572599899	/nfs/dbraw/zinc/59/98/99/572599899.db2.gz	MYOXBJFJOKJHBA-SSDOTTSWSA-N	0	0	164.212	0.479	10	30		ACEERN
C#CC(=O)N1CCC[C@H]([C@H](C)O)C1	306359509	572599950	/nfs/dbraw/zinc/59/99/50/572599950.db2.gz	CBTNGOYVVWDWPN-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
Cn1cc([C@H](C#N)OCCCO)cn1	236070715	572599985	/nfs/dbraw/zinc/59/99/85/572599985.db2.gz	YCLAOTYNTSHDGY-VIFPVBQESA-N	0	0	195.222	0.384	10	30		ACEERN
N#C[C@]12C[C@H]1COC2=O	115066585	572600027	/nfs/dbraw/zinc/60/00/27/572600027.db2.gz	VSWJGKNRAQHSPT-UJURSFKZSA-N	0	0	123.111	0.073	10	30		ACEERN
COc1ncc(C#CCCCO)cn1	306337492	572600028	/nfs/dbraw/zinc/60/00/28/572600028.db2.gz	WQZZEWMXSWBCLZ-UHFFFAOYSA-N	0	0	192.218	0.609	10	30		ACEERN
CSc1nc(CC#N)cc(=O)[nH]1	74302476	572600050	/nfs/dbraw/zinc/60/00/50/572600050.db2.gz	NGWINLFWZAFQPJ-UHFFFAOYSA-N	0	0	181.220	0.970	10	30		ACEERN
N#C[C@@]12C[C@@H]1COC2=O	115066583	572600083	/nfs/dbraw/zinc/60/00/83/572600083.db2.gz	VSWJGKNRAQHSPT-XINAWCOVSA-N	0	0	123.111	0.073	10	30		ACEERN
C#CCCC(=O)N[C@H]1CC[C@@H](O)C1	306396036	572600088	/nfs/dbraw/zinc/60/00/88/572600088.db2.gz	JOLCPKWFTLLULQ-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
C[C@H]1C[C@](C#N)(NCCO)CCO1	69893770	572600093	/nfs/dbraw/zinc/60/00/93/572600093.db2.gz	PDKJKERGRLXCOG-DTWKUNHWSA-N	0	0	184.239	0.030	10	30		ACEERN
C#C[C@@H](C)OCC#CCO	306374358	572600120	/nfs/dbraw/zinc/60/01/20/572600120.db2.gz	LBKXWPVRGLLOPA-MRVPVSSYSA-N	0	0	138.166	0.020	10	30		ACEERN
CNC(=O)C(=NO)C(C)C	307843286	572600167	/nfs/dbraw/zinc/60/01/67/572600167.db2.gz	MGDKBVZFOGQQTL-UHFFFAOYSA-N	0	0	144.174	0.219	10	30		ACEERN
C#CC[C@H](O)c1cn(C(C)C)nn1	307523477	572600224	/nfs/dbraw/zinc/60/02/24/572600224.db2.gz	QDMFJPFZDPKOKV-VIFPVBQESA-N	0	0	179.223	0.916	10	30		ACEERN
CC[C@](C)(O)C#Cc1cn(C)cn1	307532569	572600228	/nfs/dbraw/zinc/60/02/28/572600228.db2.gz	ZJAMINHNJBKYPA-JTQLQIEISA-N	0	0	178.235	0.933	10	30		ACEERN
Cn1cc(CNC(=O)CCS)cn1	236071158	572600232	/nfs/dbraw/zinc/60/02/32/572600232.db2.gz	MXWZLJQJOVPMSB-UHFFFAOYSA-N	0	0	199.279	0.356	10	30		ACEERN
O=CCN1C(=O)N=C2CCCNC21	74302681	572600239	/nfs/dbraw/zinc/60/02/39/572600239.db2.gz	GUORHHTZEXUWHS-UHFFFAOYSA-N	0	0	181.195	0.146	10	30		ACEERN
C#CCCC(=O)c1cnn(C)n1	306366333	572600246	/nfs/dbraw/zinc/60/02/46/572600246.db2.gz	FIMZKLDHQHSQLZ-UHFFFAOYSA-N	0	0	163.180	0.411	10	30		ACEERN
C=CCn1c(C)nnc1[S@](C)=O	306369509	572600281	/nfs/dbraw/zinc/60/02/81/572600281.db2.gz	LYMOQSCZRFUGBQ-LBPRGKRZSA-N	0	0	185.252	0.510	10	30		ACEERN
C=C[C@@H]1O[C@H](C=C)[C@@H](O)CC[C@@H]1O	307578534	572600285	/nfs/dbraw/zinc/60/02/85/572600285.db2.gz	NYKWEOHMZJPGFI-AATLWQCWSA-N	0	0	184.235	0.628	10	30		ACEERN
C=C(C)[C@@H]1CO[C@@H](O)C1	196501674	572600286	/nfs/dbraw/zinc/60/02/86/572600286.db2.gz	NJZTXVORRIAUPQ-NKWVEPMBSA-N	0	0	128.171	0.917	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@H]1[C@H](O)OC	306343806	572600311	/nfs/dbraw/zinc/60/03/11/572600311.db2.gz	CCCYCIFJLFREJN-XLPZGREQSA-N	0	0	188.223	0.657	10	30		ACEERN
C#CC(=O)NCCOC(F)(F)F	308071151	572600321	/nfs/dbraw/zinc/60/03/21/572600321.db2.gz	BNMLINLIEYOZJL-UHFFFAOYSA-N	0	0	181.113	0.272	10	30		ACEERN
C=CCC(=O)Cc1cn(C)nn1	236067433	572600327	/nfs/dbraw/zinc/60/03/27/572600327.db2.gz	IONWSIUJYKJAMN-UHFFFAOYSA-N	0	0	165.196	0.503	10	30		ACEERN
CC#C[C@H](O)c1cnn(CC)c1	306347074	572600366	/nfs/dbraw/zinc/60/03/66/572600366.db2.gz	QIKOMRRUKATJLQ-VIFPVBQESA-N	0	0	164.208	0.960	10	30		ACEERN
C=CCN(C(C)=O)[C@H](CC)CO	308071420	572600398	/nfs/dbraw/zinc/60/03/98/572600398.db2.gz	BPKIJVCKCYOPRK-SECBINFHSA-N	0	0	171.240	0.792	10	30		ACEERN
C#CCN1CC[C@@H](OC(F)F)C1	306369525	572600427	/nfs/dbraw/zinc/60/04/27/572600427.db2.gz	MCQWFWFCJUPGMX-SSDOTTSWSA-N	0	0	175.178	0.933	10	30		ACEERN
Cc1[nH]c(=S)[nH]c(=O)c1C#N	196515209	572600495	/nfs/dbraw/zinc/60/04/95/572600495.db2.gz	GKXYINDEGMVTOE-UHFFFAOYSA-N	0	0	167.193	0.613	10	30		ACEERN
C#CCOC(=O)Nc1ccc(N)nc1	306392969	572600543	/nfs/dbraw/zinc/60/05/43/572600543.db2.gz	BUBUHGLMNQUISY-UHFFFAOYSA-N	0	0	191.190	0.846	10	30		ACEERN
OCC#Cc1cccc2c1OCCO2	306300036	572604566	/nfs/dbraw/zinc/60/45/66/572604566.db2.gz	GPSZHIWOBHKRBG-UHFFFAOYSA-N	0	0	190.198	0.802	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCC(=O)O1	306314831	572600573	/nfs/dbraw/zinc/60/05/73/572600573.db2.gz	QGNVNTXITXVFDE-SSDOTTSWSA-N	0	0	182.175	0.259	10	30		ACEERN
C#C[C@]1(O)C[C@H](OC)C12CCC2	306309064	572600700	/nfs/dbraw/zinc/60/07/00/572600700.db2.gz	SDXSXZZPVZKVFD-WPRPVWTQSA-N	0	0	166.220	0.940	10	30		ACEERN
CC#C[C@@]1(O)COC(C)(C)C1	307574558	572600735	/nfs/dbraw/zinc/60/07/35/572600735.db2.gz	HWUDSUVIJPPEQW-VIFPVBQESA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@@H](CC)Nc1ncnc(N)n1	306359727	572600764	/nfs/dbraw/zinc/60/07/64/572600764.db2.gz	DXBOQQOHVWMWLP-SSDOTTSWSA-N	0	0	191.238	0.668	10	30		ACEERN
C#C[C@H](O)[C@H]1OC(=O)N2CCC=C[C@H]12	307541284	572600827	/nfs/dbraw/zinc/60/08/27/572600827.db2.gz	XMIJQEVQSBBOIF-VGMNWLOBSA-N	0	0	193.202	0.130	10	30		ACEERN
NC(=O)CON=CCCC1CC1	308071256	572600871	/nfs/dbraw/zinc/60/08/71/572600871.db2.gz	BTMIILKFLLLZCQ-UHFFFAOYSA-N	0	0	170.212	0.664	10	30		ACEERN
C#CCONC(=O)CCCSC	308071866	572600874	/nfs/dbraw/zinc/60/08/74/572600874.db2.gz	AZLVJWAAOYXPHT-UHFFFAOYSA-N	0	0	187.264	0.811	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@@H](CO)O1	306380780	572600908	/nfs/dbraw/zinc/60/09/08/572600908.db2.gz	OLVUEMOTWOQWOU-GJMOJQLCSA-N	0	0	158.197	0.073	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCCO)CCO1	69893768	572600935	/nfs/dbraw/zinc/60/09/35/572600935.db2.gz	PDKJKERGRLXCOG-RKDXNWHRSA-N	0	0	184.239	0.030	10	30		ACEERN
C#CCOC(=O)c1cocn1	306392729	572600936	/nfs/dbraw/zinc/60/09/36/572600936.db2.gz	DGNHMFNRPVJZCH-UHFFFAOYSA-N	0	0	151.121	0.465	10	30		ACEERN
C[Si](C)(C)C#C[C@@]1(O)C=C[C@H](O)C1	306399743	572600971	/nfs/dbraw/zinc/60/09/71/572600971.db2.gz	MIUWGRAPTIFGMW-UWVGGRQHSA-N	0	0	196.322	0.919	10	30		ACEERN
CC#C[C@@H](O)C1CCOCC1	306325954	572601034	/nfs/dbraw/zinc/60/10/34/572601034.db2.gz	HVSVUGLXBMPXDQ-SECBINFHSA-N	0	0	154.209	0.797	10	30		ACEERN
N#CCOC(=O)Cc1ccoc1	308071271	572601045	/nfs/dbraw/zinc/60/10/45/572601045.db2.gz	BWPPLFZWPFZVMV-UHFFFAOYSA-N	0	0	165.148	0.889	10	30		ACEERN
C=C[C@@H]1CCC[C@H]2[C@H](O)N(C)C(=O)[C@H]12	306389483	572601062	/nfs/dbraw/zinc/60/10/62/572601062.db2.gz	XCLHYRADDDELCR-KYXWUPHJSA-N	0	0	195.262	0.995	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)O[C@H]1C	307514088	572601096	/nfs/dbraw/zinc/60/10/96/572601096.db2.gz	GDWOMAAYYWDAIS-OYNCUSHFSA-N	0	0	197.234	0.230	10	30		ACEERN
C=C[C@H](C)N1C[C@H](O)CO1	306367947	572601143	/nfs/dbraw/zinc/60/11/43/572601143.db2.gz	BDKPRWUCZNKFBR-BQBZGAKWSA-N	0	0	143.186	0.169	10	30		ACEERN
C#CCOC(=O)[C@H]1CCC=CO1	307574817	572601175	/nfs/dbraw/zinc/60/11/75/572601175.db2.gz	HVTYHZGWLQBNSA-MRVPVSSYSA-N	0	0	166.176	0.856	10	30		ACEERN
C=C[C@@H](C)N1C[C@H](O)CO1	306367953	572601310	/nfs/dbraw/zinc/60/13/10/572601310.db2.gz	BDKPRWUCZNKFBR-RQJHMYQMSA-N	0	0	143.186	0.169	10	30		ACEERN
Nc1cc(C#CCO)ccc1[N+](=O)[O-]	115147466	572601315	/nfs/dbraw/zinc/60/13/15/572601315.db2.gz	MATSYCPSIRALNR-UHFFFAOYSA-N	0	0	192.174	0.521	10	30		ACEERN
C#CCONC(=O)NCC=C	307534358	572601317	/nfs/dbraw/zinc/60/13/17/572601317.db2.gz	ATRDWCAISKVQEI-UHFFFAOYSA-N	0	0	154.169	0.036	10	30		ACEERN
C=C[C@@H](C)Sc1nnnn1C	307578931	572601443	/nfs/dbraw/zinc/60/14/43/572601443.db2.gz	ONAFLUKHQATMAU-RXMQYKEDSA-N	0	0	170.241	0.877	10	30		ACEERN
C=CCNC(=O)C1(CCO)CC1	308071296	572601454	/nfs/dbraw/zinc/60/14/54/572601454.db2.gz	BZEOKHHLEXEXOG-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@@H]1SC	306399563	572601476	/nfs/dbraw/zinc/60/14/76/572601476.db2.gz	NNAHFRWMJHONNT-YUMQZZPRSA-N	0	0	198.291	0.813	10	30		ACEERN
COC(=O)C#C[C@H](O)/C=C/C1CC1	306328827	572601604	/nfs/dbraw/zinc/60/16/04/572601604.db2.gz	NTLGXXDPYROHAD-XNPJLODASA-N	0	0	180.203	0.490	10	30		ACEERN
C=C(C)[C@H](NC)c1cnn(C)n1	306356163	572605238	/nfs/dbraw/zinc/60/52/38/572605238.db2.gz	WNTJCOZAYPSODE-QMMMGPOBSA-N	0	0	166.228	0.652	10	30		ACEERN
C#CCN1CC[S@@](=O)CC[C@H]1C	306359321	572601630	/nfs/dbraw/zinc/60/16/30/572601630.db2.gz	LEIHZKITIGCIKL-SKDRFNHKSA-N	0	0	185.292	0.463	10	30		ACEERN
C=C[C@H]1C[C@@]1(C#N)CO	140760242	572601660	/nfs/dbraw/zinc/60/16/60/572601660.db2.gz	ZNOIOSIELOSIFV-NKWVEPMBSA-N	0	0	123.155	0.695	10	30		ACEERN
C#C[C@@]1(O)C[C@H](OC)C12CCC2	306309063	572601670	/nfs/dbraw/zinc/60/16/70/572601670.db2.gz	SDXSXZZPVZKVFD-WCBMZHEXSA-N	0	0	166.220	0.940	10	30		ACEERN
CC#C[C@@](O)(COC)C1CC1	306349960	572601927	/nfs/dbraw/zinc/60/19/27/572601927.db2.gz	LJSKJHPFPOKBSE-SECBINFHSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C(C)[C@H](O)CCC[C@@](C)(O)CO	196512578	572601947	/nfs/dbraw/zinc/60/19/47/572601947.db2.gz	BQCZJXXAKFQSBR-NXEZZACHSA-N	0	0	188.267	0.837	10	30		ACEERN
C#CCOC(=O)[C@@H]1O[C@@H](C)C[C@H]1C	306372124	572601951	/nfs/dbraw/zinc/60/19/51/572601951.db2.gz	CUPLSGDFWUYWOU-HRDYMLBCSA-N	0	0	182.219	0.976	10	30		ACEERN
C#CCC[C@@H](O)c1cnn(C)n1	306386333	572601958	/nfs/dbraw/zinc/60/19/58/572601958.db2.gz	SFQDHSZTYHVPEF-MRVPVSSYSA-N	0	0	165.196	0.262	10	30		ACEERN
C#CCN(C)[C@H]1C[C@@H](C)OC1=O	307520961	572602026	/nfs/dbraw/zinc/60/20/26/572602026.db2.gz	SIAQZXOLQOXNHX-SFYZADRCSA-N	0	0	167.208	0.255	10	30		ACEERN
CNC(=O)C/N=C\C(C)C	307842820	572602037	/nfs/dbraw/zinc/60/20/37/572602037.db2.gz	LLDITAGGHBOFSQ-WTKPLQERSA-N	0	0	142.202	0.459	10	30		ACEERN
C#C[C@@]1(CO)CCC(C)=C[C@H]1O	307574440	572602041	/nfs/dbraw/zinc/60/20/41/572602041.db2.gz	HDCHFRUCUKVQGK-ZJUUUORDSA-N	0	0	166.220	0.699	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)CC	306303383	572602128	/nfs/dbraw/zinc/60/21/28/572602128.db2.gz	CUHIHAKTWMHCJB-SSDOTTSWSA-N	0	0	139.198	0.877	10	30		ACEERN
C=C1[C@H](CO)O[C@@H]2OC(C)(C)O[C@H]12	306344745	572602132	/nfs/dbraw/zinc/60/21/32/572602132.db2.gz	OLCIZLOAWWJWJM-XLPZGREQSA-N	0	0	186.207	0.411	10	30		ACEERN
C=CCOC[C@@H](NC)C(=O)OCC	403560655	572602409	/nfs/dbraw/zinc/60/24/09/572602409.db2.gz	KZEDQMBWBORZOD-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
C#CCOC(=O)[C@H]1OCC[C@H]1C	306311552	572602427	/nfs/dbraw/zinc/60/24/27/572602427.db2.gz	JQUMXMCOQDBOCG-SFYZADRCSA-N	0	0	168.192	0.588	10	30		ACEERN
CC#CCOC(=O)C1CCOCC1	306382959	572602462	/nfs/dbraw/zinc/60/24/62/572602462.db2.gz	BNEUPJTYBRTVOV-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C[C@H](O)C(=O)OCC#CC(C)(C)C	306308005	572602499	/nfs/dbraw/zinc/60/24/99/572602499.db2.gz	KLWOJGVTTYWBJU-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
C=C(Cl)CN1C[C@H](O)C[C@H]1CO	306392491	572602514	/nfs/dbraw/zinc/60/25/14/572602514.db2.gz	DSJBBCIYNKDKKT-JGVFFNPUSA-N	0	0	191.658	0.166	10	30		ACEERN
C#CCCC(=O)Nc1nncn1C	306392997	572602563	/nfs/dbraw/zinc/60/25/63/572602563.db2.gz	BXMFWFWOIIVFTG-UHFFFAOYSA-N	0	0	178.195	0.167	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCCO)CCO1	69893764	572602571	/nfs/dbraw/zinc/60/25/71/572602571.db2.gz	PDKJKERGRLXCOG-BDAKNGLRSA-N	0	0	184.239	0.030	10	30		ACEERN
C#CCCCn1ccnc(C)c1=O	306336293	572602594	/nfs/dbraw/zinc/60/25/94/572602594.db2.gz	GUIWRAGOOOVRQX-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
C#CC(=O)N1CCC[C@@]1(CC)CO	306337362	572602624	/nfs/dbraw/zinc/60/26/24/572602624.db2.gz	HIIKNXHJXZWGOZ-JTQLQIEISA-N	0	0	181.235	0.383	10	30		ACEERN
C=C(C)CCOCCO	115170033	572602640	/nfs/dbraw/zinc/60/26/40/572602640.db2.gz	PYPLZIXSJMVSEH-UHFFFAOYSA-N	0	0	130.187	0.962	10	30		ACEERN
COCC(=O)OC1(C#N)CCC1	308072818	572602805	/nfs/dbraw/zinc/60/28/05/572602805.db2.gz	BJLGOXVKXVJXEZ-UHFFFAOYSA-N	0	0	169.180	0.622	10	30		ACEERN
C=C1[C@H](O)CC=C[C@]1(C)CO	307582048	572602813	/nfs/dbraw/zinc/60/28/13/572602813.db2.gz	TZSUAQUNPRSEIH-RKDXNWHRSA-N	0	0	154.209	0.862	10	30		ACEERN
C=C[C@H]1O[C@@H]1CCO	140758168	572602826	/nfs/dbraw/zinc/60/28/26/572602826.db2.gz	ODWVBZIOHSSNLF-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
O=C1C=C[C@H]2C=C[C@@H]12	140755604	572602892	/nfs/dbraw/zinc/60/28/92/572602892.db2.gz	MPLZNSSYMBHANZ-PHDIDXHHSA-N	0	0	106.124	0.928	10	30		ACEERN
C#C[C@H](NN)c1ccc2c(n1)CCC2	306354688	572603146	/nfs/dbraw/zinc/60/31/46/572603146.db2.gz	RXKVVBJYQRLJNN-VIFPVBQESA-N	0	0	187.246	0.708	10	30		ACEERN
C#C[C@H]1[C@H](CO)C1(C)C	306338931	572603285	/nfs/dbraw/zinc/60/32/85/572603285.db2.gz	JCKLKSLDVZTTNI-BQBZGAKWSA-N	0	0	124.183	0.884	10	30		ACEERN
C#CCOC(=O)COCC1CC1	308072027	572603313	/nfs/dbraw/zinc/60/33/13/572603313.db2.gz	CFUPFLYGBYPFNJ-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
ON=C1CCC(O)CC1	140742755	572603393	/nfs/dbraw/zinc/60/33/93/572603393.db2.gz	NGKHDRILERUGRD-UHFFFAOYSA-N	0	0	129.159	0.752	10	30		ACEERN
CN1CCCC1=NC#N	255981206	572603495	/nfs/dbraw/zinc/60/34/95/572603495.db2.gz	JLOFNSGMKXFDDU-UHFFFAOYSA-N	0	0	123.159	0.592	10	30		ACEERN
C[C@@H]1O[C@@H](C)C(=NO)C1=O	255980206	572603518	/nfs/dbraw/zinc/60/35/18/572603518.db2.gz	JAFKUWXIBHDZDV-IMJSIDKUSA-N	0	0	143.142	0.193	10	30		ACEERN
C=C[C@]([NH3+])(CCC)C(=O)[O-]	714105050	572603543	/nfs/dbraw/zinc/60/35/43/572603543.db2.gz	FMGLUQNKQXMUEM-ZETCQYMHSA-N	0	0	143.186	0.755	10	30		ACEERN
COC(=O)[C@H](C#N)C/C=C/CO	238356030	572603549	/nfs/dbraw/zinc/60/35/49/572603549.db2.gz	BGCCVHWMTLXENM-AIYRYJHASA-N	0	0	169.180	0.238	10	30		ACEERN
NC(=S)N(C=NO)c1ccccn1	255984316	572603558	/nfs/dbraw/zinc/60/35/58/572603558.db2.gz	KWMFJGBIRDMMJM-UHFFFAOYSA-N	0	0	196.235	0.549	10	30		ACEERN
C#CCCC(=O)N[C@H]1CC[S@@](=O)C1	306313143	572603573	/nfs/dbraw/zinc/60/35/73/572603573.db2.gz	LJRKQFGPWCMSHK-ISVAXAHUSA-N	0	0	199.275	0.037	10	30		ACEERN
CC[C@@](C)(O)C#Cc1nccn1C	306393162	572603581	/nfs/dbraw/zinc/60/35/81/572603581.db2.gz	HHUWAOXQXGOLLJ-SNVBAGLBSA-N	0	0	178.235	0.933	10	30		ACEERN
C=CC[C@@]1(C)O[C@H](CO)CC1=O	306364020	572603586	/nfs/dbraw/zinc/60/35/86/572603586.db2.gz	AFDHIRVPNUKPSF-IONNQARKSA-N	0	0	170.208	0.672	10	30		ACEERN
C#C[C@H](OC)[C@@H](C)O	306391309	572603590	/nfs/dbraw/zinc/60/35/90/572603590.db2.gz	AQXQNRCNJVNKNX-RITPCOANSA-N	0	0	114.144	0.015	10	30		ACEERN
NC1=CC(=NO)c2cccnc2C1=O	255980696	572603729	/nfs/dbraw/zinc/60/37/29/572603729.db2.gz	JFUBDATVNZWNDU-UHFFFAOYSA-N	0	0	189.174	0.299	10	30		ACEERN
C#CCONCCSCC	306358652	572603750	/nfs/dbraw/zinc/60/37/50/572603750.db2.gz	BFIWSYMPKKSQLV-UHFFFAOYSA-N	0	0	159.254	0.894	10	30		ACEERN
C#CC(=O)Nc1cc(C)nn1C	306370468	572603766	/nfs/dbraw/zinc/60/37/66/572603766.db2.gz	CDMDPLKFFZKHQL-UHFFFAOYSA-N	0	0	163.180	0.300	10	30		ACEERN
C#CCN1CC[S@](=O)C(C)(C)C1	306342367	572603770	/nfs/dbraw/zinc/60/37/70/572603770.db2.gz	ZYEXHPWKCTXLHA-LBPRGKRZSA-N	0	0	185.292	0.463	10	30		ACEERN
OCC#CC[C@H]1CCCC[C@@H]1O	306354229	572603846	/nfs/dbraw/zinc/60/38/46/572603846.db2.gz	ITUBXNBUZRPPJG-ZJUUUORDSA-N	0	0	168.236	0.923	10	30		ACEERN
COC[C@H](C)CC=O	69906159	572603876	/nfs/dbraw/zinc/60/38/76/572603876.db2.gz	PFBMMTKOGIPLTC-ZCFIWIBFSA-N	0	0	116.160	0.858	10	30		ACEERN
CC#C[C@@H](C)[C@@H](O)[C@H](C)CO	306334593	572603888	/nfs/dbraw/zinc/60/38/88/572603888.db2.gz	RPWAXBHFIXXDQN-IWSPIJDZSA-N	0	0	156.225	0.635	10	30		ACEERN
C=CCOC(=O)/C=C/C(=O)OCC	115167785	572603898	/nfs/dbraw/zinc/60/38/98/572603898.db2.gz	ZIDCGDGSITXFOQ-AATRIKPKSA-N	0	0	184.191	0.835	10	30		ACEERN
C=C[C@@H]1C[C@H](O)C[C@H]2CCC(=O)N12	306346769	572603985	/nfs/dbraw/zinc/60/39/85/572603985.db2.gz	RJJUVJYYFLNEGJ-HLTSFMKQSA-N	0	0	181.235	0.687	10	30		ACEERN
C#CCOC(=O)NC(=O)C=CC	306351628	572603993	/nfs/dbraw/zinc/60/39/93/572603993.db2.gz	YDJHWBCFNQYFRJ-HWKANZROSA-N	0	0	167.164	0.449	10	30		ACEERN
C=C[C@@]12C=C[C@H](O)[C@@H]1OC(C)(C)O2	307508831	572604025	/nfs/dbraw/zinc/60/40/25/572604025.db2.gz	BASMXNFPZVQRRT-OYNCUSHFSA-N	0	0	182.219	0.993	10	30		ACEERN
C=C(C)COCCN/C=C/C(=O)OC	234567018	572604040	/nfs/dbraw/zinc/60/40/40/572604040.db2.gz	XURHQHCDRNITOB-SNAWJCMRSA-N	0	0	199.250	0.855	10	30		ACEERN
C=C[C@H](C/C=C/CO)C(=O)OC	238356090	572604043	/nfs/dbraw/zinc/60/40/43/572604043.db2.gz	NTYUKJXHWCTTST-WTSVBCDHSA-N	0	0	170.208	0.900	10	30		ACEERN
C=C[C@@]([NH3+])(C(=O)[O-])C1CC1	714105991	572604047	/nfs/dbraw/zinc/60/40/47/572604047.db2.gz	ZZZADKZNRXWQML-ZETCQYMHSA-N	0	0	141.170	0.365	10	30		ACEERN
C#CCON[C@@H](C)CC	306343955	572604125	/nfs/dbraw/zinc/60/41/25/572604125.db2.gz	DECQIZUKJBTSIJ-ZETCQYMHSA-N	0	0	127.187	0.939	10	30		ACEERN
C#CCCOC(=O)c1cc[nH]n1	308072079	572604169	/nfs/dbraw/zinc/60/41/69/572604169.db2.gz	CKLRGBPQHXDIMR-UHFFFAOYSA-N	0	0	164.164	0.590	10	30		ACEERN
CC#CC(=O)Nc1cc(C)on1	306340747	572604184	/nfs/dbraw/zinc/60/41/84/572604184.db2.gz	WYMXOVJEBCCYTP-UHFFFAOYSA-N	0	0	164.164	0.945	10	30		ACEERN
C#CC(=O)N(CC)CC=C	306363257	572604227	/nfs/dbraw/zinc/60/42/27/572604227.db2.gz	XEDVBPVUSCDTDB-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
OCCCNN=C1CCOCC1	308076601	572604233	/nfs/dbraw/zinc/60/42/33/572604233.db2.gz	DDSYGPDBFYJUIZ-UHFFFAOYSA-N	0	0	172.228	0.125	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC(C)(C)O[C@H]1CO	306348836	572604376	/nfs/dbraw/zinc/60/43/76/572604376.db2.gz	UHKNRQMDDIXWDE-FXQIFTODSA-N	0	0	188.223	0.046	10	30		ACEERN
Cc1ccc(C=NN2CCNC2=O)o1	255980296	572604428	/nfs/dbraw/zinc/60/44/28/572604428.db2.gz	JBMZIRNDOLOMEB-UHFFFAOYSA-N	0	0	193.206	0.947	10	30		ACEERN
C#CC(=O)Nc1ccc(OC)cn1	306343808	572604452	/nfs/dbraw/zinc/60/44/52/572604452.db2.gz	CCIHQQBWIKAFSI-UHFFFAOYSA-N	0	0	176.175	0.662	10	30		ACEERN
C=CCC(=C)C(=O)C(=O)OC	238355956	572604460	/nfs/dbraw/zinc/60/44/60/572604460.db2.gz	RKKKKCRGNQCQOI-UHFFFAOYSA-N	0	0	154.165	0.861	10	30		ACEERN
C=C[C@H](CO)OC(C)=O	140765374	572604474	/nfs/dbraw/zinc/60/44/74/572604474.db2.gz	KLDFRVRYYGEMFX-ZCFIWIBFSA-N	0	0	130.143	0.096	10	30		ACEERN
C#CCON=c1cc(C#N)cc[nH]1	306371479	572604570	/nfs/dbraw/zinc/60/45/70/572604570.db2.gz	JBOBXEGSLYNSLQ-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
C=C[C@H](O)C[C@H]1OC(=O)O[C@H]1C	306360737	572604658	/nfs/dbraw/zinc/60/46/58/572604658.db2.gz	NEALNWHXENORRM-LYFYHCNISA-N	0	0	172.180	0.847	10	30		ACEERN
C/C=C\[C@H](O)C#COC	307845940	572604708	/nfs/dbraw/zinc/60/47/08/572604708.db2.gz	LWQXXYRJRFTXDP-AVALRIAPSA-N	0	0	126.155	0.531	10	30		ACEERN
O=CCCCc1cnccn1	140729712	572604816	/nfs/dbraw/zinc/60/48/16/572604816.db2.gz	UOKMECJTVFQCBO-UHFFFAOYSA-N	0	0	150.181	0.998	10	30		ACEERN
O=c1[nH]c2ccc(C#CCO)cc2o1	306338448	572604827	/nfs/dbraw/zinc/60/48/27/572604827.db2.gz	WASIXIOGVDWCGH-UHFFFAOYSA-N	0	0	189.170	0.465	10	30		ACEERN
C=CCn1c(C)nnc1[S@@](C)=O	306369508	572604938	/nfs/dbraw/zinc/60/49/38/572604938.db2.gz	LYMOQSCZRFUGBQ-GFCCVEGCSA-N	0	0	185.252	0.510	10	30		ACEERN
C=C(CC)CNc1n[nH]c(N)n1	306304829	572604964	/nfs/dbraw/zinc/60/49/64/572604964.db2.gz	KRHYYUGENDKVCO-UHFFFAOYSA-N	0	0	167.216	0.765	10	30		ACEERN
C/C=C\[C@@H](O)C#COC	307845941	572605005	/nfs/dbraw/zinc/60/50/05/572605005.db2.gz	LWQXXYRJRFTXDP-KFOINNEUSA-N	0	0	126.155	0.531	10	30		ACEERN
C[C@H]1O[C@H](C)C(=NO)C1=O	255980208	572605025	/nfs/dbraw/zinc/60/50/25/572605025.db2.gz	JAFKUWXIBHDZDV-QWWZWVQMSA-N	0	0	143.142	0.193	10	30		ACEERN
N#CN=CN1CCCC1	255981114	572605029	/nfs/dbraw/zinc/60/50/29/572605029.db2.gz	JKOROYFWCVXNMW-UHFFFAOYSA-N	0	0	123.159	0.592	10	30		ACEERN
C=C1[C@H](CO)O[C@H]2OC(C)(C)O[C@H]12	306344744	572605036	/nfs/dbraw/zinc/60/50/36/572605036.db2.gz	OLCIZLOAWWJWJM-RNJXMRFFSA-N	0	0	186.207	0.411	10	30		ACEERN
C=C[C@@]12CC[C@@](O)(O1)[C@H](O)C[C@@H]2C	306378038	572605045	/nfs/dbraw/zinc/60/50/45/572605045.db2.gz	NCYPUGKFIJHPJS-QCLAVDOMSA-N	0	0	184.235	0.811	10	30		ACEERN
O=C1C=C[C@@H]2C=C[C@H]12	140755438	572605156	/nfs/dbraw/zinc/60/51/56/572605156.db2.gz	MPLZNSSYMBHANZ-WDSKDSINSA-N	0	0	106.124	0.928	10	30		ACEERN
C=CCn1cc(C#N)ccc1=O	306380130	572605315	/nfs/dbraw/zinc/60/53/15/572605315.db2.gz	AAKMOWPLQUOFKV-UHFFFAOYSA-N	0	0	160.176	0.906	10	30		ACEERN
C#CCON[C@@]1(C)CCC[C@]1(C)O	306378403	572605384	/nfs/dbraw/zinc/60/53/84/572605384.db2.gz	YFLKFNRWRDPUJK-UWVGGRQHSA-N	0	0	183.251	0.834	10	30		ACEERN
C[Si](C)(C)C#C[C@]1(O)C=C[C@@H](O)C1	306399742	572605346	/nfs/dbraw/zinc/60/53/46/572605346.db2.gz	MIUWGRAPTIFGMW-NXEZZACHSA-N	0	0	196.322	0.919	10	30		ACEERN
C#CCCOc1cc(C#N)ncn1	307556976	572605365	/nfs/dbraw/zinc/60/53/65/572605365.db2.gz	UUZMFOJPJITBEN-UHFFFAOYSA-N	0	0	173.175	0.750	10	30		ACEERN
CC#C[C@H](O)C[C@@H]1C=CC[C@H]1O	306319478	572605391	/nfs/dbraw/zinc/60/53/91/572605391.db2.gz	AKCWQHBCFACCDF-LPEHRKFASA-N	0	0	166.220	0.698	10	30		ACEERN
C=CCOC[C@H](NC)C(=O)OCC	403560656	572605392	/nfs/dbraw/zinc/60/53/92/572605392.db2.gz	KZEDQMBWBORZOD-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C#CCN(C)C(=O)c1nccn1C	306362940	572605426	/nfs/dbraw/zinc/60/54/26/572605426.db2.gz	VQYYTMNDMLRYAV-UHFFFAOYSA-N	0	0	177.207	0.125	10	30		ACEERN
C=CN=CN1CCNC1=O	307844630	572605443	/nfs/dbraw/zinc/60/54/43/572605443.db2.gz	OGHCVIBZBAXQEV-UHFFFAOYSA-N	0	0	139.158	0.183	10	30		ACEERN
C=CCOCC[C@H](NC)C(=O)OC	403565376	572605476	/nfs/dbraw/zinc/60/54/76/572605476.db2.gz	MNXXJYXLCXURAQ-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C=C[C@@H]1O[C@H]2[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@H]2O1	306357565	572605519	/nfs/dbraw/zinc/60/55/19/572605519.db2.gz	XCASRRBFHDBWLQ-IIZREEGLSA-N	0	0	180.203	0.700	10	30		ACEERN
COC[C@@H](C)CC=O	69906158	572605554	/nfs/dbraw/zinc/60/55/54/572605554.db2.gz	PFBMMTKOGIPLTC-LURJTMIESA-N	0	0	116.160	0.858	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)OC	306343804	572605646	/nfs/dbraw/zinc/60/56/46/572605646.db2.gz	CCCYCIFJLFREJN-BIIVOSGPSA-N	0	0	188.223	0.657	10	30		ACEERN
C#CCn1cc(C=O)c(C)n1	306350203	572605698	/nfs/dbraw/zinc/60/56/98/572605698.db2.gz	NLTFZDOSZXPBFX-UHFFFAOYSA-N	0	0	148.165	0.637	10	30		ACEERN
C#CCCC(=O)n1ncc(C#N)c1N	306375086	572605709	/nfs/dbraw/zinc/60/57/09/572605709.db2.gz	LRQQRNFKUNLSRC-UHFFFAOYSA-N	0	0	188.190	0.391	10	30		ACEERN
O=C1C=C[C@H]2C=C[C@H]12	140755795	572605712	/nfs/dbraw/zinc/60/57/12/572605712.db2.gz	MPLZNSSYMBHANZ-RITPCOANSA-N	0	0	106.124	0.928	10	30		ACEERN
C=CCC(=O)N1CCC[C@@H](O)CC1	306331271	572605723	/nfs/dbraw/zinc/60/57/23/572605723.db2.gz	QHJPCGPWIMDLEH-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
CC[C@H](C)[C@@H]1NC(=O)N(O)C1=O	198410535	572605759	/nfs/dbraw/zinc/60/57/59/572605759.db2.gz	VTJDLJQZIXGSJC-WHFBIAKZSA-N	0	0	172.184	0.342	10	30		ACEERN
C#C[C@H]([NH3+])CCCC(=O)[O-]	205663544	572605848	/nfs/dbraw/zinc/60/58/48/572605848.db2.gz	CLSRVPDEBYXVNI-LURJTMIESA-N	0	0	141.170	0.202	10	30		ACEERN
C=C[C@H](O)C[C@@H]1OC(=O)O[C@H]1C	306360735	572605856	/nfs/dbraw/zinc/60/58/56/572605856.db2.gz	NEALNWHXENORRM-ACZMJKKPSA-N	0	0	172.180	0.847	10	30		ACEERN
C=C[C@@]([NH3+])(CCC)C(=O)[O-]	714105048	572605871	/nfs/dbraw/zinc/60/58/71/572605871.db2.gz	FMGLUQNKQXMUEM-SSDOTTSWSA-N	0	0	143.186	0.755	10	30		ACEERN
C=C[C@H](C)N(CCO)OC	306344641	572605889	/nfs/dbraw/zinc/60/58/89/572605889.db2.gz	CNHYEALSQMDESY-ZETCQYMHSA-N	0	0	145.202	0.417	10	30		ACEERN
C=CCC(=O)N1CCC[C@H](O)CC1	306331272	572605899	/nfs/dbraw/zinc/60/58/99/572605899.db2.gz	QHJPCGPWIMDLEH-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
C#CCN1CC[S@](=O)CC[C@@H]1C	306359319	572605903	/nfs/dbraw/zinc/60/59/03/572605903.db2.gz	LEIHZKITIGCIKL-JOYOIKCWSA-N	0	0	185.292	0.463	10	30		ACEERN
C#CCNCc1c(Cl)cnn1C	306399650	572605917	/nfs/dbraw/zinc/60/59/17/572605917.db2.gz	MWJQTQSPRUSHPE-UHFFFAOYSA-N	0	0	183.642	0.796	10	30		ACEERN
Cc1ncc(C#CCCCO)n1C	306350076	572605982	/nfs/dbraw/zinc/60/59/82/572605982.db2.gz	VDCJCRJXMSFBOW-UHFFFAOYSA-N	0	0	178.235	0.853	10	30		ACEERN
C#CCOC(=O)CCCOCC	308072221	572606015	/nfs/dbraw/zinc/60/60/15/572606015.db2.gz	BHFFUPZHBWVDEM-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
[NH3+]CC(=N[O-])c1ccc2c(c1)OCO2	255984243	572606030	/nfs/dbraw/zinc/60/60/30/572606030.db2.gz	KVUKFJRNPHKYHF-UHFFFAOYSA-N	0	0	194.190	0.552	10	30		ACEERN
Cc1nn(C)c2c1[C@H](C=O)NCC2	74305022	572606111	/nfs/dbraw/zinc/60/61/11/572606111.db2.gz	SDGIYAIDXSXMNF-ZETCQYMHSA-N	0	0	179.223	0.114	10	30		ACEERN
C=C[C@@H](C)N(CCO)OC	306344273	572606135	/nfs/dbraw/zinc/60/61/35/572606135.db2.gz	CNHYEALSQMDESY-SSDOTTSWSA-N	0	0	145.202	0.417	10	30		ACEERN
C=C[C@H](C)N1CCn2ncnc2C1	306306780	572606169	/nfs/dbraw/zinc/60/61/69/572606169.db2.gz	FJKWPQNMWWDEBE-QMMMGPOBSA-N	0	0	178.239	0.668	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@@H](F)C1	307542398	572606203	/nfs/dbraw/zinc/60/62/03/572606203.db2.gz	TZUUHUDHCRKSDL-HTQZYQBOSA-N	0	0	187.214	0.542	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCC(=O)O1	306315245	572606221	/nfs/dbraw/zinc/60/62/21/572606221.db2.gz	QGNVNTXITXVFDE-ZETCQYMHSA-N	0	0	182.175	0.259	10	30		ACEERN
Cc1ccc(CO)cc1C#CCO	306368036	572606285	/nfs/dbraw/zinc/60/62/85/572606285.db2.gz	ASDWUXSFNGPTLQ-UHFFFAOYSA-N	0	0	176.215	0.831	10	30		ACEERN
C=C[C@]([NH3+])(C(=O)[O-])C1CC1	714105989	572606303	/nfs/dbraw/zinc/60/63/03/572606303.db2.gz	ZZZADKZNRXWQML-SSDOTTSWSA-N	0	0	141.170	0.365	10	30		ACEERN
N#CN=C1SCCN1C#N	255981677	572606325	/nfs/dbraw/zinc/60/63/25/572606325.db2.gz	JRBSIHLDYTYJFD-UHFFFAOYSA-N	0	0	152.182	0.353	10	30		ACEERN
CC#CC[C@H](NN)c1cn[nH]c1	306345016	572606352	/nfs/dbraw/zinc/60/63/52/572606352.db2.gz	OPMVJAXRRUASIA-QMMMGPOBSA-N	0	0	164.212	0.328	10	30		ACEERN
C=C[C@@H]1O[C@H](C)C[C@@]2(CO2)[C@H]1O	306395730	572606357	/nfs/dbraw/zinc/60/63/57/572606357.db2.gz	GAJDILLBGMYORP-RYPBNFRJSA-N	0	0	170.208	0.480	10	30		ACEERN
C#CC(=O)N(C)c1nncs1	306382597	572606408	/nfs/dbraw/zinc/60/64/08/572606408.db2.gz	BDGPEEKLSMZILM-UHFFFAOYSA-N	0	0	167.193	0.134	10	30		ACEERN
Cc1nn(C)c2c1[C@@H](C=O)NCC2	74305021	572606446	/nfs/dbraw/zinc/60/64/46/572606446.db2.gz	SDGIYAIDXSXMNF-SSDOTTSWSA-N	0	0	179.223	0.114	10	30		ACEERN
C=C[C@H](O)C[C@H]1C[C@H](C)OC1=O	307537822	572606516	/nfs/dbraw/zinc/60/65/16/572606516.db2.gz	JUCUALSABMRAND-RNJXMRFFSA-N	0	0	170.208	0.875	10	30		ACEERN
CN1CCc2c(ncn2CC=O)C1	74305122	572606763	/nfs/dbraw/zinc/60/67/63/572606763.db2.gz	BWFOAVFSBBIROE-UHFFFAOYSA-N	0	0	179.223	0.070	10	30		ACEERN
C#CCON[C@@H]1[C@H]2CCO[C@H]2C1(C)C	306312977	572606795	/nfs/dbraw/zinc/60/67/95/572606795.db2.gz	WVYKPLDBWDCPDF-OPRDCNLKSA-N	0	0	195.262	0.954	10	30		ACEERN
C=CC[C@]1(C)O[C@@H](CO)CC1=O	306364005	572606841	/nfs/dbraw/zinc/60/68/41/572606841.db2.gz	AFDHIRVPNUKPSF-APPZFPTMSA-N	0	0	170.208	0.672	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N1CC(F)C1	306335618	572606907	/nfs/dbraw/zinc/60/69/07/572606907.db2.gz	GHOBIVMNLATKMG-SSDOTTSWSA-N	0	0	184.214	0.762	10	30		ACEERN
COc1cc(C#CCCO)sn1	306319400	572606921	/nfs/dbraw/zinc/60/69/21/572606921.db2.gz	ABXSPZVAKDKWBJ-UHFFFAOYSA-N	0	0	183.232	0.886	10	30		ACEERN
C#CCNC(=S)NOC1CCCC1	306336760	572606933	/nfs/dbraw/zinc/60/69/33/572606933.db2.gz	GZFPMPGNBJYBOW-UHFFFAOYSA-N	0	0	198.291	0.958	10	30		ACEERN
C=C(OC)C(=O)CCO	140765569	572606972	/nfs/dbraw/zinc/60/69/72/572606972.db2.gz	JCSKFHIQBUKZET-UHFFFAOYSA-N	0	0	130.143	0.098	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H](O)[C@H]2CC=C[C@H]21	306382969	572606991	/nfs/dbraw/zinc/60/69/91/572606991.db2.gz	BOCULKKXEZMXOC-SOYHJAILSA-N	0	0	166.220	0.716	10	30		ACEERN
C=CCO[C@@H]1[C@H](O)C=CO[C@@H]1C	306361013	572607006	/nfs/dbraw/zinc/60/70/06/572607006.db2.gz	NUESUWXIXVZYEE-HLTSFMKQSA-N	0	0	170.208	0.851	10	30		ACEERN
O=C(C=N[O-])c1cccnc1	255986957	572607012	/nfs/dbraw/zinc/60/70/12/572607012.db2.gz	MAZUXGSAOIEIIG-UHFFFAOYSA-N	0	0	150.137	0.724	10	30		ACEERN
C#CC(=O)N[C@H](C)Cn1cccn1	306394008	572607152	/nfs/dbraw/zinc/60/71/52/572607152.db2.gz	FBNOXPVXCNPBCW-MRVPVSSYSA-N	0	0	177.207	0.021	10	30		ACEERN
C#CCN1CC(F)(F)C[C@@H]1CO	306383528	572607204	/nfs/dbraw/zinc/60/72/04/572607204.db2.gz	CKJNXNCGWUVPFD-SSDOTTSWSA-N	0	0	175.178	0.322	10	30		ACEERN
C#C[C@H](O)[C@H](O)CCC=C	307576703	572607300	/nfs/dbraw/zinc/60/73/00/572607300.db2.gz	KLQXJKZAGMCJDU-JGVFFNPUSA-N	0	0	140.182	0.308	10	30		ACEERN
CCc1cc(O)cc(=O)o1	140785402	572607314	/nfs/dbraw/zinc/60/73/14/572607314.db2.gz	RUVLELZZCSEORC-UHFFFAOYSA-N	0	0	140.138	0.796	10	30		ACEERN
C=C[C@](C)(CO)Cc1cn(C)nn1	236075515	572607334	/nfs/dbraw/zinc/60/73/34/572607334.db2.gz	GYWCPXLUJZUJCI-VIFPVBQESA-N	0	0	181.239	0.542	10	30		ACEERN
C=C[C@H](C)C[C@H](O)[C@@H](C)O	306340619	572611070	/nfs/dbraw/zinc/61/10/70/572611070.db2.gz	LEGHMZACKCNLNM-RNJXMRFFSA-N	0	0	144.214	0.940	10	30		ACEERN
ON=C1CCn2cncc21	255985708	572607509	/nfs/dbraw/zinc/60/75/09/572607509.db2.gz	LNIWJFRBBAAOBE-UHFFFAOYSA-N	0	0	137.142	0.465	10	30		ACEERN
COCCOCO[C@H]1C=CC(=O)C1	238357908	572607542	/nfs/dbraw/zinc/60/75/42/572607542.db2.gz	YASUGSPPOWBAEY-VIFPVBQESA-N	0	0	186.207	0.521	10	30		ACEERN
C#CCCCC(=O)OCCCO	308076891	572607609	/nfs/dbraw/zinc/60/76/09/572607609.db2.gz	FZHVOCJLTKCOQD-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
C=C[C@H](C)C[C@H](O)[C@H](C)O	306340617	572607635	/nfs/dbraw/zinc/60/76/35/572607635.db2.gz	LEGHMZACKCNLNM-FXQIFTODSA-N	0	0	144.214	0.940	10	30		ACEERN
CCCCC#C[C@](C)(O)CO	140832449	572607642	/nfs/dbraw/zinc/60/76/42/572607642.db2.gz	NLXXKDAKTSDNPH-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
O=C1C=CC(=O)C2(CC=CC2)O1	140714907	572607645	/nfs/dbraw/zinc/60/76/45/572607645.db2.gz	QZMJZLAEMHKITF-UHFFFAOYSA-N	0	0	164.160	0.757	10	30		ACEERN
C#CCN(CC)c1ccnc(C#N)n1	306385324	572607683	/nfs/dbraw/zinc/60/76/83/572607683.db2.gz	FSINWCXQMKEQDS-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
NNC#Cc1ccccc1	306357852	572607729	/nfs/dbraw/zinc/60/77/29/572607729.db2.gz	YCIPQLSYKAZTDA-UHFFFAOYSA-N	0	0	132.166	0.459	10	30		ACEERN
N#CCCCOC(=O)C1COC1	308073415	572607737	/nfs/dbraw/zinc/60/77/37/572607737.db2.gz	DBYUBNBGFAHYMY-UHFFFAOYSA-N	0	0	169.180	0.480	10	30		ACEERN
C=C(Cl)CN(CC(N)=O)C1CC1	308076900	572607750	/nfs/dbraw/zinc/60/77/50/572607750.db2.gz	GAIPKROIQJZTGX-UHFFFAOYSA-N	0	0	188.658	0.689	10	30		ACEERN
C[C@@H](O)C(=O)O[C@@H](C#N)C1CC1	308073000	572607755	/nfs/dbraw/zinc/60/77/55/572607755.db2.gz	BPUZUKAPLBUOLT-VDTYLAMSSA-N	0	0	169.180	0.213	10	30		ACEERN
C=CC[C@@H]1OC(=O)O[C@@H]1[C@H](C)O	306395056	572607794	/nfs/dbraw/zinc/60/77/94/572607794.db2.gz	FRKOCVPHEQSNOR-LYFYHCNISA-N	0	0	172.180	0.847	10	30		ACEERN
CCO[C@@H]1C[C@H](C=O)[C@H](OCC)O1	308072846	572607879	/nfs/dbraw/zinc/60/78/79/572607879.db2.gz	JLHSNRYOETWTHB-HRDYMLBCSA-N	0	0	188.223	0.947	10	30		ACEERN
CC#CCNc1nc(N)nc(CC)n1	306353068	572607891	/nfs/dbraw/zinc/60/78/91/572607891.db2.gz	PVHMYONDUXTQKA-UHFFFAOYSA-N	0	0	191.238	0.451	10	30		ACEERN
C=CCN1C(=O)COc2cccnc21	140788128	572609311	/nfs/dbraw/zinc/60/93/11/572609311.db2.gz	JMXTUAXCNFHRAX-UHFFFAOYSA-N	0	0	190.202	0.993	10	30		ACEERN
C[C@H](O)C(=O)O[C@@H](C#N)C1CC1	308072993	572607913	/nfs/dbraw/zinc/60/79/13/572607913.db2.gz	BPUZUKAPLBUOLT-FSPLSTOPSA-N	0	0	169.180	0.213	10	30		ACEERN
CCCCC#C[C@@](C)(O)CO	140832628	572607915	/nfs/dbraw/zinc/60/79/15/572607915.db2.gz	NLXXKDAKTSDNPH-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
CCCOc1nnccc1/C(N)=N/O	87615099	572607958	/nfs/dbraw/zinc/60/79/58/572607958.db2.gz	PVQRUNRQKOMDJX-UHFFFAOYSA-N	0	0	196.210	0.360	10	30		ACEERN
O=CCCC(=O)NC1CC=CC1	308073363	572609316	/nfs/dbraw/zinc/60/93/16/572609316.db2.gz	DAHGMOFVCXTUOP-UHFFFAOYSA-N	0	0	167.208	0.800	10	30		ACEERN
C=CCCC(=O)OCC(=O)NC	308073691	572608012	/nfs/dbraw/zinc/60/80/12/572608012.db2.gz	BWXFDYLWCVPUBS-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C=C[C@@H](C)CC(=O)C(=O)OC	238356981	572607964	/nfs/dbraw/zinc/60/79/64/572607964.db2.gz	NJIBXDUFKSQKND-ZCFIWIBFSA-N	0	0	156.181	0.941	10	30		ACEERN
Cn1cccc1/C=N/N	140832538	572607983	/nfs/dbraw/zinc/60/79/83/572607983.db2.gz	DBQYQOIPPZTHKY-VMPITWQZSA-N	0	0	123.159	0.318	10	30		ACEERN
C=C(CCO)COCOCCOC	238357052	572608030	/nfs/dbraw/zinc/60/80/30/572608030.db2.gz	UTQSHFCBXXDYFC-UHFFFAOYSA-N	0	0	190.239	0.562	10	30		ACEERN
CC(=O)C1=CC(=O)C(C)(C)O1	140788118	572608034	/nfs/dbraw/zinc/60/80/34/572608034.db2.gz	MCIXVECXZBSXLT-UHFFFAOYSA-N	0	0	154.165	0.837	10	30		ACEERN
C=CC[C@@H](O)Cc1cn(C)nn1	236076432	572609318	/nfs/dbraw/zinc/60/93/18/572609318.db2.gz	ZSSFJYVWJGJSIH-MRVPVSSYSA-N	0	0	167.212	0.295	10	30		ACEERN
COC(=O)C(=O)C[C@@H](C=O)C(C)C	238356953	572608065	/nfs/dbraw/zinc/60/80/65/572608065.db2.gz	XCBSEFPEEWYNHS-ZETCQYMHSA-N	0	0	186.207	0.590	10	30		ACEERN
N#C[C@H](N)Cc1ccc(CO)cc1	140777146	572608159	/nfs/dbraw/zinc/60/81/59/572608159.db2.gz	FUCOQALIEDTGAF-SNVBAGLBSA-N	0	0	176.219	0.572	10	30		ACEERN
C=C[C@H](C)CC(=O)C(=O)OC	238356925	572608178	/nfs/dbraw/zinc/60/81/78/572608178.db2.gz	NJIBXDUFKSQKND-LURJTMIESA-N	0	0	156.181	0.941	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CC[S@@](=O)C1	306313141	572608264	/nfs/dbraw/zinc/60/82/64/572608264.db2.gz	LJRKQFGPWCMSHK-AMIZOPFISA-N	0	0	199.275	0.037	10	30		ACEERN
C[C@H](C=O)N(C)CCc1nccn1C	714512126	572608270	/nfs/dbraw/zinc/60/82/70/572608270.db2.gz	SFAIEAHZPIYMFF-SECBINFHSA-N	0	0	195.266	0.482	10	30		ACEERN
C#CCON1CCCOC1=O	306321041	572608337	/nfs/dbraw/zinc/60/83/37/572608337.db2.gz	KKYCIRXZYHYSMA-UHFFFAOYSA-N	0	0	155.153	0.394	10	30		ACEERN
C#CCOC(=O)C1=CCCCO1	307548365	572608369	/nfs/dbraw/zinc/60/83/69/572608369.db2.gz	MGVRVLHUCWPTAL-UHFFFAOYSA-N	0	0	166.176	0.857	10	30		ACEERN
C[C@@H](O)C(=O)O[C@H](C#N)C1CC1	308072996	572608422	/nfs/dbraw/zinc/60/84/22/572608422.db2.gz	BPUZUKAPLBUOLT-IYSWYEEDSA-N	0	0	169.180	0.213	10	30		ACEERN
CCn1ncnc1CN(C)[C@H](C)C=O	714512137	572608454	/nfs/dbraw/zinc/60/84/54/572608454.db2.gz	SHZGJTHJCKNQIG-MRVPVSSYSA-N	0	0	196.254	0.317	10	30		ACEERN
C=C[C@H](CO)Nc1ccc(C#N)cn1	306370742	572608477	/nfs/dbraw/zinc/60/84/77/572608477.db2.gz	NVQCHXMPAVCDIC-SECBINFHSA-N	0	0	189.218	0.912	10	30		ACEERN
C[C@H]1CN(C)[C@@H](CC#N)C[N@@H+]1C	251674453	572608599	/nfs/dbraw/zinc/60/85/99/572608599.db2.gz	LWELLLMRXZRPND-IUCAKERBSA-N	0	0	167.256	0.534	10	30		ACEERN
C=C1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1CO	306344742	572608609	/nfs/dbraw/zinc/60/86/09/572608609.db2.gz	OLCIZLOAWWJWJM-FXQIFTODSA-N	0	0	186.207	0.411	10	30		ACEERN
C=C(CC)CN1CCC(=O)NCC1=O	306375602	572611262	/nfs/dbraw/zinc/61/12/62/572611262.db2.gz	MBQIRUIHERMFHL-UHFFFAOYSA-N	0	0	196.250	0.301	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)[C@@H](C)CO	306363272	572608635	/nfs/dbraw/zinc/60/86/35/572608635.db2.gz	XHWFEANINCTWNL-GJMOJQLCSA-N	0	0	144.214	0.798	10	30		ACEERN
C=CCCSc1nc(=O)[nH]n1C	308072862	572608655	/nfs/dbraw/zinc/60/86/55/572608655.db2.gz	COPHLHAOTUENDX-UHFFFAOYSA-N	0	0	185.252	0.777	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]([C@H](C)O)C1	306359504	572608665	/nfs/dbraw/zinc/60/86/65/572608665.db2.gz	CBTNGOYVVWDWPN-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#C[C@@H]1CC[C@](C)([C@@H](C)O)O1	306301802	572608708	/nfs/dbraw/zinc/60/87/08/572608708.db2.gz	ZQBCLTKUPYFEHG-IWSPIJDZSA-N	0	0	154.209	0.938	10	30		ACEERN
COC(=O)C(=O)C[C@H](C=O)C(C)C	238357000	572608713	/nfs/dbraw/zinc/60/87/13/572608713.db2.gz	XCBSEFPEEWYNHS-SSDOTTSWSA-N	0	0	186.207	0.590	10	30		ACEERN
C=C(CO)OCOCCOC	238356992	572608729	/nfs/dbraw/zinc/60/87/29/572608729.db2.gz	AAHIYPKBGXAPCE-UHFFFAOYSA-N	0	0	162.185	0.130	10	30		ACEERN
Cc1ccc(C#CCO)cc1CO	306369360	572608803	/nfs/dbraw/zinc/60/88/03/572608803.db2.gz	LMGDUZXPUQOOHD-UHFFFAOYSA-N	0	0	176.215	0.831	10	30		ACEERN
C=CC[C@@H](O)c1ncnn1C	306370245	572608834	/nfs/dbraw/zinc/60/88/34/572608834.db2.gz	CBKIBPOIDQFOOX-ZCFIWIBFSA-N	0	0	153.185	0.425	10	30		ACEERN
COC(=O)[C@@H]1O[C@@H]1CCC(C)=O	238357067	572608859	/nfs/dbraw/zinc/60/88/59/572608859.db2.gz	GBAUNYPEPABUNC-RNFRBKRXSA-N	0	0	172.180	0.296	10	30		ACEERN
C#CC(=O)NC[C@@H](O)C1CCCC1	306382504	572608864	/nfs/dbraw/zinc/60/88/64/572608864.db2.gz	ZROLLGFGNRIWIZ-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CC(CC(C)(C)O)=NO	307847717	572608909	/nfs/dbraw/zinc/60/89/09/572608909.db2.gz	RIGUXCDLUKALKD-UHFFFAOYSA-N	0	0	131.175	0.998	10	30		ACEERN
CS(=O)(=O)OCc1cscn1	115205811	572608940	/nfs/dbraw/zinc/60/89/40/572608940.db2.gz	UYDHWTBQEHKQAJ-UHFFFAOYSA-N	0	0	193.249	0.619	10	30		ACEERN
C=CC[C@H](O)C#CC	140789242	572608980	/nfs/dbraw/zinc/60/89/80/572608980.db2.gz	VEMDQIDASBNBKW-ZETCQYMHSA-N	0	0	110.156	0.947	10	30		ACEERN
O=CC#CC1CC1	196659458	572609008	/nfs/dbraw/zinc/60/90/08/572609008.db2.gz	GNRZPYASNQVWEM-UHFFFAOYSA-N	0	0	94.113	0.599	10	30		ACEERN
C=CCC[C@@H]1NC(=O)N(C)C1=O	307544481	572609046	/nfs/dbraw/zinc/60/90/46/572609046.db2.gz	WFKPHJYGFQNLFK-LURJTMIESA-N	0	0	168.196	0.503	10	30		ACEERN
C#CCN(C)C(=O)[C@@]1(C)CCOC1	307512516	572609193	/nfs/dbraw/zinc/60/91/93/572609193.db2.gz	FBGOJNOMNRDSGZ-JTQLQIEISA-N	0	0	181.235	0.505	10	30		ACEERN
C#CCNC(=S)NCCCCF	308072832	572609232	/nfs/dbraw/zinc/60/92/32/572609232.db2.gz	COAIXSBQNHDWIJ-UHFFFAOYSA-N	0	0	188.271	0.833	10	30		ACEERN
C=C(Cl)CN1C[C@H](O)CO1	306379624	572610329	/nfs/dbraw/zinc/61/03/29/572610329.db2.gz	BKTAIASPCHEPBX-LURJTMIESA-N	0	0	163.604	0.347	10	30		ACEERN
C=C[C@@](C)(CO)Cc1cn(C)nn1	236076682	572609369	/nfs/dbraw/zinc/60/93/69/572609369.db2.gz	GYWCPXLUJZUJCI-SECBINFHSA-N	0	0	181.239	0.542	10	30		ACEERN
C=CC[C@H]1[C@@H]2O[C@@H]2C[C@H]1O	306360617	572609372	/nfs/dbraw/zinc/60/93/72/572609372.db2.gz	BEXAHQNSBNUUSA-XUTVFYLZSA-N	0	0	140.182	0.711	10	30		ACEERN
N#CCC1(OC(=O)CO)CCC1	308073505	572609383	/nfs/dbraw/zinc/60/93/83/572609383.db2.gz	DDDSRVASEISOLV-UHFFFAOYSA-N	0	0	169.180	0.358	10	30		ACEERN
Cn1ccc(CNC(=O)CCS)n1	236076857	572609479	/nfs/dbraw/zinc/60/94/79/572609479.db2.gz	RWYIYRJFXLXGCY-UHFFFAOYSA-N	0	0	199.279	0.356	10	30		ACEERN
COC(=O)C#Cc1cc(C)ns1	307563107	572609493	/nfs/dbraw/zinc/60/94/93/572609493.db2.gz	PAOUITKJJNHKBQ-UHFFFAOYSA-N	0	0	181.216	0.976	10	30		ACEERN
C=CC[C@@H](O)C#CC	140789133	572609595	/nfs/dbraw/zinc/60/95/95/572609595.db2.gz	VEMDQIDASBNBKW-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
C#CCCNc1cccnc1C(N)=O	307532875	572609614	/nfs/dbraw/zinc/60/96/14/572609614.db2.gz	ZXAVJUPUZIFPQO-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
C=CC[C@H](O)Cc1cn(C)nn1	236075108	572609640	/nfs/dbraw/zinc/60/96/40/572609640.db2.gz	ZSSFJYVWJGJSIH-QMMMGPOBSA-N	0	0	167.212	0.295	10	30		ACEERN
C#CCCS(=O)(=O)[C@@H]1CCOC1	306302356	572609658	/nfs/dbraw/zinc/60/96/58/572609658.db2.gz	ACTDSWCNTYLQNR-MRVPVSSYSA-N	0	0	188.248	0.213	10	30		ACEERN
CCC#C[C@H](C)NOC	307542338	572609716	/nfs/dbraw/zinc/60/97/16/572609716.db2.gz	TYTQQXZRZMKTNL-ZETCQYMHSA-N	0	0	127.187	0.939	10	30		ACEERN
CCc1nnc(CN(C)[C@H](C)C=O)o1	714512135	572609741	/nfs/dbraw/zinc/60/97/41/572609741.db2.gz	SGIMASXQZMFUNA-SSDOTTSWSA-N	0	0	197.238	0.651	10	30		ACEERN
CC(C)n1ncnc1C#CCCCO	306365442	572609756	/nfs/dbraw/zinc/60/97/56/572609756.db2.gz	BZGJIHBAQGJZNU-UHFFFAOYSA-N	0	0	193.250	0.983	10	30		ACEERN
C#C[C@H](O)CCC[C@H](C)O	306340992	572609773	/nfs/dbraw/zinc/60/97/73/572609773.db2.gz	XAMTXFXFWGPWBC-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CCOC(=O)[C@@H]1O[C@H](C)C[C@H]1C	306372125	572609801	/nfs/dbraw/zinc/60/98/01/572609801.db2.gz	CUPLSGDFWUYWOU-IWSPIJDZSA-N	0	0	182.219	0.976	10	30		ACEERN
C[C@@H]1CN(C)[C@@H](CC#N)C[N@@H+]1C	251674451	572609910	/nfs/dbraw/zinc/60/99/10/572609910.db2.gz	LWELLLMRXZRPND-BDAKNGLRSA-N	0	0	167.256	0.534	10	30		ACEERN
C=C[C@@H]1CCC[C@@H]2[C@H]1C(=O)N(C)[C@@H]2O	306389481	572609969	/nfs/dbraw/zinc/60/99/69/572609969.db2.gz	XCLHYRADDDELCR-DOLQZWNJSA-N	0	0	195.262	0.995	10	30		ACEERN
C[C@H](O)C(=O)O[C@H](C#N)C1CC1	308072991	572610004	/nfs/dbraw/zinc/61/00/04/572610004.db2.gz	BPUZUKAPLBUOLT-CAHLUQPWSA-N	0	0	169.180	0.213	10	30		ACEERN
C#C[C@@H]1CC[C@@](C)([C@@H](C)O)O1	306301801	572611066	/nfs/dbraw/zinc/61/10/66/572611066.db2.gz	ZQBCLTKUPYFEHG-HLTSFMKQSA-N	0	0	154.209	0.938	10	30		ACEERN
CCn1ncnc1CN(C)[C@@H](C)C=O	714512140	572610085	/nfs/dbraw/zinc/61/00/85/572610085.db2.gz	SHZGJTHJCKNQIG-QMMMGPOBSA-N	0	0	196.254	0.317	10	30		ACEERN
COC(=O)c1ccc(C=NN)o1	308073592	572610089	/nfs/dbraw/zinc/61/00/89/572610089.db2.gz	BUUJEXYHDNIQCW-UHFFFAOYSA-N	0	0	168.152	0.359	10	30		ACEERN
C=C(C)CSc1nc(O)cc(=O)[nH]1	306372186	572611075	/nfs/dbraw/zinc/61/10/75/572611075.db2.gz	DAYWFJVETSSYCW-UHFFFAOYSA-N	0	0	198.247	0.698	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC[C@H](F)C1	307542405	572610098	/nfs/dbraw/zinc/61/00/98/572610098.db2.gz	TZUUHUDHCRKSDL-YUMQZZPRSA-N	0	0	187.214	0.542	10	30		ACEERN
CCO[C@@H]1C[C@@H](C=O)[C@H](OCC)O1	308072848	572610130	/nfs/dbraw/zinc/61/01/30/572610130.db2.gz	JLHSNRYOETWTHB-XHNCKOQMSA-N	0	0	188.223	0.947	10	30		ACEERN
C#CCOC(=O)c1ccno1	307571123	572610161	/nfs/dbraw/zinc/61/01/61/572610161.db2.gz	DSQWPVWLBHXEEE-UHFFFAOYSA-N	0	0	151.121	0.465	10	30		ACEERN
C#C[C@@H](C)[C@@H](O)[C@@H](C)CO	306382537	572610172	/nfs/dbraw/zinc/61/01/72/572610172.db2.gz	AXVKYSWRRXBHTP-GJMOJQLCSA-N	0	0	142.198	0.245	10	30		ACEERN
C=C(C[N@H+]1CCO[C@@H](C)[C@@H]1C)C(=O)[O-]	307592398	572610179	/nfs/dbraw/zinc/61/01/79/572610179.db2.gz	DXSBCHOQHQRLRZ-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@@H](C=O)N(C)CCc1nccn1C	714512129	572610191	/nfs/dbraw/zinc/61/01/91/572610191.db2.gz	SFAIEAHZPIYMFF-VIFPVBQESA-N	0	0	195.266	0.482	10	30		ACEERN
C=C(C)[C@@H]1CN2C(=O)OC[C@@H]2[C@H]1O	306330098	572610239	/nfs/dbraw/zinc/61/02/39/572610239.db2.gz	BJRXWVMQGBXJNQ-RNJXMRFFSA-N	0	0	183.207	0.374	10	30		ACEERN
C=CC[C@H](O)[C@H]1NC(=O)O[C@H]1C	306388267	572610270	/nfs/dbraw/zinc/61/02/70/572610270.db2.gz	RRWSIJOZBGVHAC-ACZMJKKPSA-N	0	0	171.196	0.420	10	30		ACEERN
C=CC[C@@]1(C)O[C@@H](CO)CC1=O	306364041	572610276	/nfs/dbraw/zinc/61/02/76/572610276.db2.gz	AFDHIRVPNUKPSF-VXNVDRBHSA-N	0	0	170.208	0.672	10	30		ACEERN
COP(=O)(C[C@H]1O[C@@H]1CO)OC	238357754	572610279	/nfs/dbraw/zinc/61/02/79/572610279.db2.gz	QILJEJKHMNDFQD-PHDIDXHHSA-N	0	0	196.139	0.232	10	30		ACEERN
COP(=O)(C[C@H]1O[C@H]1CO)OC	238357820	572610284	/nfs/dbraw/zinc/61/02/84/572610284.db2.gz	QILJEJKHMNDFQD-NTSWFWBYSA-N	0	0	196.139	0.232	10	30		ACEERN
C=CC[C@H](C)C(=O)C(=O)OC	238358781	572610386	/nfs/dbraw/zinc/61/03/86/572610386.db2.gz	RLQGDNSCFLHMPO-LURJTMIESA-N	0	0	156.181	0.941	10	30		ACEERN
C#CCON[C@@H](C)C(F)F	306363027	572610392	/nfs/dbraw/zinc/61/03/92/572610392.db2.gz	WCKCRQXKIFRHLB-YFKPBYRVSA-N	0	0	149.140	0.794	10	30		ACEERN
CCc1nnc(CN(C)[C@@H](C)C=O)o1	714512136	572610395	/nfs/dbraw/zinc/61/03/95/572610395.db2.gz	SGIMASXQZMFUNA-ZETCQYMHSA-N	0	0	197.238	0.651	10	30		ACEERN
C=C[C@H](C)N1C[C@@H](O)CO1	306367949	572610475	/nfs/dbraw/zinc/61/04/75/572610475.db2.gz	BDKPRWUCZNKFBR-NKWVEPMBSA-N	0	0	143.186	0.169	10	30		ACEERN
COC(=O)C[C@H](N)c1[nH]ccc1C#N	238358536	572610491	/nfs/dbraw/zinc/61/04/91/572610491.db2.gz	PZKQKDVVYBYGMU-ZETCQYMHSA-N	0	0	193.206	0.449	10	30		ACEERN
C=CC1CN(C(C)=O)C1	306393206	572610529	/nfs/dbraw/zinc/61/05/29/572610529.db2.gz	DLENEOSAQGCVNS-UHFFFAOYSA-N	0	0	125.171	0.651	10	30		ACEERN
C#C[C@@H](NN)c1ccc2c(n1)CCC2	306354687	572610540	/nfs/dbraw/zinc/61/05/40/572610540.db2.gz	RXKVVBJYQRLJNN-SECBINFHSA-N	0	0	187.246	0.708	10	30		ACEERN
C=CC[C@@H]1[C@H](C=C)COC(=O)[C@@H]1O	306302928	572610796	/nfs/dbraw/zinc/61/07/96/572610796.db2.gz	ARHNMAKZNUDOHC-IWSPIJDZSA-N	0	0	182.219	0.899	10	30		ACEERN
COC(=O)[C@@H]1C(=O)CCC[C@H]1CC=O	238357488	572611748	/nfs/dbraw/zinc/61/17/48/572611748.db2.gz	LUIMLYXXYRRFJR-CBAPKCEASA-N	0	0	198.218	0.734	10	30		ACEERN
C#CCCNC(=O)C1(O)CCC1	306392734	572611752	/nfs/dbraw/zinc/61/17/52/572611752.db2.gz	DGVAZZAEAZKART-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
C=C[C@@H]1CO[C@@H](O)C[C@H]1CCO	306374861	572610851	/nfs/dbraw/zinc/61/08/51/572610851.db2.gz	RGBQUNHVYIYCJK-IWSPIJDZSA-N	0	0	172.224	0.526	10	30		ACEERN
C=C(C[NH2+]Cc1ccnn1C)C(=O)[O-]	236085336	572610901	/nfs/dbraw/zinc/61/09/01/572610901.db2.gz	DJEYPZFAIOSRQA-UHFFFAOYSA-N	0	0	195.222	0.151	10	30		ACEERN
COC(=O)[C@@H]1O[C@H]1CCC(C)=O	238357788	572611755	/nfs/dbraw/zinc/61/17/55/572611755.db2.gz	GBAUNYPEPABUNC-NKWVEPMBSA-N	0	0	172.180	0.296	10	30		ACEERN
C#CC(=O)NC1CC(OC(C)C)C1	306356089	572610907	/nfs/dbraw/zinc/61/09/07/572610907.db2.gz	JYFUMPZPOOTUCV-UHFFFAOYSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCN(C)C(=O)[C@]1(F)CCOC1	306337902	572611115	/nfs/dbraw/zinc/61/11/15/572611115.db2.gz	HWUQBIJUYYOXGK-VIFPVBQESA-N	0	0	185.198	0.207	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H](O)[C@@H]2CC=C[C@H]21	306382967	572611203	/nfs/dbraw/zinc/61/12/03/572611203.db2.gz	BOCULKKXEZMXOC-HOTMZDKISA-N	0	0	166.220	0.716	10	30		ACEERN
Cc1ccc([C@H](C#N)NCCO)cn1	162287371	572611266	/nfs/dbraw/zinc/61/12/66/572611266.db2.gz	BRZIJEAFQKJGLW-JTQLQIEISA-N	0	0	191.234	0.537	10	30		ACEERN
C#CC(=O)N1CCOCC12CC2	306395949	572611269	/nfs/dbraw/zinc/61/12/69/572611269.db2.gz	HLDXSKQWCHVBNE-UHFFFAOYSA-N	0	0	165.192	0.011	10	30		ACEERN
C#C[C@H](C)N(C)c1nnc(C)n1C	306392068	572611737	/nfs/dbraw/zinc/61/17/37/572611737.db2.gz	FFPAPLRXOHSIOA-ZETCQYMHSA-N	0	0	178.239	0.581	10	30		ACEERN
COC(=O)[C@@H]1O[C@H]1/C=C/C(C)=O	238357839	572611290	/nfs/dbraw/zinc/61/12/90/572611290.db2.gz	PRQHVPBNFVIYKV-HKFDCFJWSA-N	0	0	170.164	0.072	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](O)C1(C)C	307504515	572611305	/nfs/dbraw/zinc/61/13/05/572611305.db2.gz	PLSSGFZEHUMFPY-VIFPVBQESA-N	0	0	195.262	0.772	10	30		ACEERN
N#Cc1cnc(-c2cnc(N)cn2)cn1	72204148	572611330	/nfs/dbraw/zinc/61/13/30/572611330.db2.gz	VHDDUVLFNIQLDO-UHFFFAOYSA-N	0	0	198.189	0.387	10	30		ACEERN
COP(=O)(C[C@@H]1O[C@H]1CO)OC	238357432	572611771	/nfs/dbraw/zinc/61/17/71/572611771.db2.gz	QILJEJKHMNDFQD-WDSKDSINSA-N	0	0	196.139	0.232	10	30		ACEERN
C=C(C[NH2+]Cc1ccn(C)n1)C(=O)[O-]	236077378	572611774	/nfs/dbraw/zinc/61/17/74/572611774.db2.gz	JXBITCMGLMIBNA-UHFFFAOYSA-N	0	0	195.222	0.151	10	30		ACEERN
COC(=O)[C@H]1C[C@@H](C#CC=O)C1	306327056	572611407	/nfs/dbraw/zinc/61/14/07/572611407.db2.gz	VVTWLFVVXRDPEZ-OCAPTIKFSA-N	0	0	166.176	0.388	10	30		ACEERN
N#Cc1cncc(-c2cnc(N)cn2)n1	72204145	572611417	/nfs/dbraw/zinc/61/14/17/572611417.db2.gz	BUNNQTLYUMGDGC-UHFFFAOYSA-N	0	0	198.189	0.387	10	30		ACEERN
CC#CCC[C@H](O)c1cn(C)nn1	306349088	572611428	/nfs/dbraw/zinc/61/14/28/572611428.db2.gz	KWKRXWARMYNHBW-VIFPVBQESA-N	0	0	179.223	0.652	10	30		ACEERN
C#CCNC(=S)N[C@@H](C)CC#C	307529666	572611435	/nfs/dbraw/zinc/61/14/35/572611435.db2.gz	UWPRIDSOEKWBHK-QMMMGPOBSA-N	0	0	180.276	0.496	10	30		ACEERN
C#CCOC(=O)[C@]1(C)CCO[C@H]1C	306362934	572611455	/nfs/dbraw/zinc/61/14/55/572611455.db2.gz	VQGAXXFZBAQLRW-WCBMZHEXSA-N	0	0	182.219	0.978	10	30		ACEERN
CC[C@](C)(O)C#Cc1ncnn1C	306366791	572611495	/nfs/dbraw/zinc/61/14/95/572611495.db2.gz	HCVITOOCUDFTFP-VIFPVBQESA-N	0	0	179.223	0.328	10	30		ACEERN
C=C[C@H](C)C[C@@H](O)[C@@H](C)O	306340620	572611538	/nfs/dbraw/zinc/61/15/38/572611538.db2.gz	LEGHMZACKCNLNM-XLPZGREQSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CCCC(=O)N[C@H]1CC[S@](=O)C1	306313147	572611569	/nfs/dbraw/zinc/61/15/69/572611569.db2.gz	LJRKQFGPWCMSHK-SDBXPKJASA-N	0	0	199.275	0.037	10	30		ACEERN
CC#CC[C@@H](NN)c1cn[nH]c1	306345015	572611601	/nfs/dbraw/zinc/61/16/01/572611601.db2.gz	OPMVJAXRRUASIA-MRVPVSSYSA-N	0	0	164.212	0.328	10	30		ACEERN
C=C(Cl)CN1C[C@H](O)C[C@@H]1CO	306392490	572611610	/nfs/dbraw/zinc/61/16/10/572611610.db2.gz	DSJBBCIYNKDKKT-HTQZYQBOSA-N	0	0	191.658	0.166	10	30		ACEERN
C=CC(C)(C)[C@@H]1NC(=O)[C@@H]1[C@H](C)O	306306451	572611657	/nfs/dbraw/zinc/61/16/57/572611657.db2.gz	MIRDLYAZQCJZPZ-XLPZGREQSA-N	0	0	183.251	0.694	10	30		ACEERN
COP(=O)(C[C@H]1O[C@H]1C=O)OC	238357774	572611666	/nfs/dbraw/zinc/61/16/66/572611666.db2.gz	MHGPJZNQUQFQPV-NTSWFWBYSA-N	0	0	194.123	0.439	10	30		ACEERN
CCOc1ccncc1C#CCO	306388565	572611685	/nfs/dbraw/zinc/61/16/85/572611685.db2.gz	VRGALLLYBIUHMI-UHFFFAOYSA-N	0	0	177.203	0.824	10	30		ACEERN
C=C/C=C/CN1C(=O)[C@H](OC)[C@@H]1C=O	238358525	572611706	/nfs/dbraw/zinc/61/17/06/572611706.db2.gz	FNQRLAIEAPPIOY-HYNBTVFTSA-N	0	0	195.218	0.153	10	30		ACEERN
C#C[C@H](O)CCC[C@@H](C)O	306340985	572611720	/nfs/dbraw/zinc/61/17/20/572611720.db2.gz	XAMTXFXFWGPWBC-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
C[C@@H](C#N)c1nnc2n1CCOC2	74306450	572612039	/nfs/dbraw/zinc/61/20/39/572612039.db2.gz	KPTCQAMJXDCYMC-LURJTMIESA-N	0	0	178.195	0.435	10	30		ACEERN
C#CCOC(=O)[C@]1(C)CCO[C@@H]1C	306362932	572612046	/nfs/dbraw/zinc/61/20/46/572612046.db2.gz	VQGAXXFZBAQLRW-PSASIEDQSA-N	0	0	182.219	0.978	10	30		ACEERN
C=C[C@H](O)C[C@H]1OC(=O)O[C@@H]1C	306360736	572612105	/nfs/dbraw/zinc/61/21/05/572612105.db2.gz	NEALNWHXENORRM-DSYKOEDSSA-N	0	0	172.180	0.847	10	30		ACEERN
CC1=C(OC(C)C)[C@@H](O)C1=O	140830917	572612129	/nfs/dbraw/zinc/61/21/29/572612129.db2.gz	ALOXSLAGKFDVPL-ZETCQYMHSA-N	0	0	156.181	0.629	10	30		ACEERN
N#CCOc1cccnc1CO	140858927	572612204	/nfs/dbraw/zinc/61/22/04/572612204.db2.gz	RDCNNYCTEDTIFX-UHFFFAOYSA-N	0	0	164.164	0.476	10	30		ACEERN
C=C[C@@]12CC[C@@](O)(O1)[C@H](O)C[C@H]2C	306378017	572612215	/nfs/dbraw/zinc/61/22/15/572612215.db2.gz	NCYPUGKFIJHPJS-DOLQZWNJSA-N	0	0	184.235	0.811	10	30		ACEERN
C=CCO[C@@H](C)CNC(=S)NC	308075052	572612254	/nfs/dbraw/zinc/61/22/54/572612254.db2.gz	CPUCYOFTUUOWHU-ZETCQYMHSA-N	0	0	188.296	0.671	10	30		ACEERN
CC1=C(OC(C)C)[C@H](O)C1=O	140830736	572612261	/nfs/dbraw/zinc/61/22/61/572612261.db2.gz	ALOXSLAGKFDVPL-SSDOTTSWSA-N	0	0	156.181	0.629	10	30		ACEERN
C=C[C@@]12CC[C@@](O)(O1)[C@@H](O)C[C@@H]2C	306378006	572612480	/nfs/dbraw/zinc/61/24/80/572612480.db2.gz	NCYPUGKFIJHPJS-AATLWQCWSA-N	0	0	184.235	0.811	10	30		ACEERN
C=C1C(=O)O[C@@H]2[C@H](CC)O[C@H](O)[C@H]12	306304541	572612511	/nfs/dbraw/zinc/61/25/11/572612511.db2.gz	BNDGDCBLQZUSCY-SZACMFPPSA-N	0	0	184.191	0.211	10	30		ACEERN
CC#CCS(=O)(=O)N(C)CC	306353101	572612558	/nfs/dbraw/zinc/61/25/58/572612558.db2.gz	AYEMPWSDOSFFDJ-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1nnc(C)[nH]1	306321473	572612570	/nfs/dbraw/zinc/61/25/70/572612570.db2.gz	BZHBOHCVDGBKTM-SSDOTTSWSA-N	0	0	178.239	0.567	10	30		ACEERN
Cn1nccc1CNC(=O)CCS	236082426	572612807	/nfs/dbraw/zinc/61/28/07/572612807.db2.gz	XXQZGOJSIVHQGV-UHFFFAOYSA-N	0	0	199.279	0.356	10	30		ACEERN
C=C(C)[C@H]1COC(=O)[C@@H]1O	306386357	572617404	/nfs/dbraw/zinc/61/74/04/572617404.db2.gz	SHVREQYMKMUZBC-PHDIDXHHSA-N	0	0	142.154	0.096	10	30		ACEERN
C#CCOC(=O)Nc1ncccc1N	306324680	572612981	/nfs/dbraw/zinc/61/29/81/572612981.db2.gz	KWCJONWELLUMRU-UHFFFAOYSA-N	0	0	191.190	0.846	10	30		ACEERN
CC#C[C@H](O)c1cnn(C)c1C	306369025	572617487	/nfs/dbraw/zinc/61/74/87/572617487.db2.gz	CQUHTBDPSXMYDF-VIFPVBQESA-N	0	0	164.208	0.785	10	30		ACEERN
C=CCONS(=O)(=O)CC	307598705	572613084	/nfs/dbraw/zinc/61/30/84/572613084.db2.gz	PUFQHECUUXEXMG-UHFFFAOYSA-N	0	0	165.214	0.043	10	30		ACEERN
CCO[C@@H](C)CNC(=O)[C@@H](C)C#N	128264482	572613088	/nfs/dbraw/zinc/61/30/88/572613088.db2.gz	YSAFWYCDVLGTFN-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CCO[C@H](C)CNC(=O)[C@H](C)C#N	128265112	572613204	/nfs/dbraw/zinc/61/32/04/572613204.db2.gz	YSAFWYCDVLGTFN-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C#CCOCCNC(=O)C(F)F	308075641	572613301	/nfs/dbraw/zinc/61/33/01/572613301.db2.gz	FAIWKHJPJZMWCD-UHFFFAOYSA-N	0	0	177.150	0.018	10	30		ACEERN
N#CCSCCN1CCOCC1	72261269	572613365	/nfs/dbraw/zinc/61/33/65/572613365.db2.gz	FFSVMQXIGREZHX-UHFFFAOYSA-N	0	0	186.280	0.575	10	30		ACEERN
C=C[C@H](C)C[C@@H](O)[C@H](C)O	306340615	572613392	/nfs/dbraw/zinc/61/33/92/572613392.db2.gz	LEGHMZACKCNLNM-BIIVOSGPSA-N	0	0	144.214	0.940	10	30		ACEERN
C=CC[C@@H](C)Nc1ncnc(N)n1	306392854	572613394	/nfs/dbraw/zinc/61/33/94/572613394.db2.gz	JWNSPQSBXZXARO-ZCFIWIBFSA-N	0	0	179.227	0.830	10	30		ACEERN
C#CCCCC(=O)Nc1cn[nH]n1	306378217	572613434	/nfs/dbraw/zinc/61/34/34/572613434.db2.gz	XRVPJBVIBYIXLP-UHFFFAOYSA-N	0	0	178.195	0.547	10	30		ACEERN
C#CCNC(=O)N1CC[C@H]1CC	306345382	572613496	/nfs/dbraw/zinc/61/34/96/572613496.db2.gz	PKEMMYPYJGWNFU-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
C[C@@H]1C[C@@]1(C)C(=O)NO	606243964	572613498	/nfs/dbraw/zinc/61/34/98/572613498.db2.gz	AEAAFOCGERYEFZ-INEUFUBQSA-N	0	0	129.159	0.538	10	30		ACEERN
C#C[C@@]1(O)CCN(C(=O)OCC)C1	306342188	572613525	/nfs/dbraw/zinc/61/35/25/572613525.db2.gz	ZITHYGQHBLMBMT-SECBINFHSA-N	0	0	183.207	0.213	10	30		ACEERN
C#CCOC(=O)[C@@H]1O[C@H](C)C[C@@H]1C	306372123	572613530	/nfs/dbraw/zinc/61/35/30/572613530.db2.gz	CUPLSGDFWUYWOU-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
CCO[C@H](C)CNC(=O)[C@@H](C)C#N	128264683	572613536	/nfs/dbraw/zinc/61/35/36/572613536.db2.gz	YSAFWYCDVLGTFN-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
O=CCn1ccc2oncc2c1=O	74306724	572613537	/nfs/dbraw/zinc/61/35/37/572613537.db2.gz	JDXZXPKTKLYGHC-UHFFFAOYSA-N	0	0	178.147	0.188	10	30		ACEERN
COCCOCO[C@H](C=O)C(C)C	238358097	572613594	/nfs/dbraw/zinc/61/35/94/572613594.db2.gz	MFCXMCRGLJGFEP-SECBINFHSA-N	0	0	190.239	0.847	10	30		ACEERN
CCc1nc(CN(C)[C@@H](C)C=O)no1	714512775	572613639	/nfs/dbraw/zinc/61/36/39/572613639.db2.gz	WKXKOLIQFSJASF-ZETCQYMHSA-N	0	0	197.238	0.651	10	30		ACEERN
O=C(NO)[C@H]1CC12CC2	606241884	572613682	/nfs/dbraw/zinc/61/36/82/572613682.db2.gz	LOAICQSVTFADFN-SCSAIBSYSA-N	0	0	127.143	0.292	10	30		ACEERN
O=C(NO)C(F)(F)C(F)F	606247978	572613696	/nfs/dbraw/zinc/61/36/96/572613696.db2.gz	SBJSSTRVXLEOSW-UHFFFAOYSA-N	0	0	161.054	0.392	10	30		ACEERN
O=C(NO)c1ccc(CO)cc1	606248538	572613728	/nfs/dbraw/zinc/61/37/28/572613728.db2.gz	XSFIRRHKIUSZLR-UHFFFAOYSA-N	0	0	167.164	0.298	10	30		ACEERN
C=CCNc1nc(N)nc(C2CC2)n1	306315177	572613742	/nfs/dbraw/zinc/61/37/42/572613742.db2.gz	FUQCEPICGHUAAP-UHFFFAOYSA-N	0	0	191.238	0.929	10	30		ACEERN
C#CC[NH2+]CCC(C)(C)C(=O)[O-]	308075585	572613743	/nfs/dbraw/zinc/61/37/43/572613743.db2.gz	DELKEYCSTONYGC-UHFFFAOYSA-N	0	0	169.224	0.710	10	30		ACEERN
C#CC(=O)N1C[C@H](C)OCC1(C)C	306341614	572613765	/nfs/dbraw/zinc/61/37/65/572613765.db2.gz	XWZMOZDYCGGCIS-QMMMGPOBSA-N	0	0	181.235	0.646	10	30		ACEERN
CC1(C)C[C@]1(C)C(=O)NO	606243750	572613770	/nfs/dbraw/zinc/61/37/70/572613770.db2.gz	VIWJUIBRRHPIKM-SSDOTTSWSA-N	0	0	143.186	0.928	10	30		ACEERN
COC1(CCCO)C=CC(=O)C=C1	238359264	572613803	/nfs/dbraw/zinc/61/38/03/572613803.db2.gz	DAUZYOZPTTZXIT-UHFFFAOYSA-N	0	0	182.219	0.839	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@H]1[C@H]1COC(=O)O1	306333987	572613810	/nfs/dbraw/zinc/61/38/10/572613810.db2.gz	FPGISSDYSYGRMA-RRKCRQDMSA-N	0	0	197.190	0.213	10	30		ACEERN
C#CCNc1nc(N)nc(C(C)C)n1	307576870	572615032	/nfs/dbraw/zinc/61/50/32/572615032.db2.gz	ODOYLNVUUMHMRF-UHFFFAOYSA-N	0	0	191.238	0.622	10	30		ACEERN
C=C1C(=O)O[C@@H]2[C@H](CC)O[C@@H](O)[C@H]12	306304542	572613901	/nfs/dbraw/zinc/61/39/01/572613901.db2.gz	BNDGDCBLQZUSCY-YYWONIAYSA-N	0	0	184.191	0.211	10	30		ACEERN
C#CCSC1=NNC(=O)[C@@H]1C1CC1	306344265	572613937	/nfs/dbraw/zinc/61/39/37/572613937.db2.gz	CMWVDMALUGLOAD-ZETCQYMHSA-N	0	0	194.259	0.822	10	30		ACEERN
O=C(NO)c1ccsn1	606243425	572614127	/nfs/dbraw/zinc/61/41/27/572614127.db2.gz	LBVSYPGIHXHVSL-UHFFFAOYSA-N	0	0	144.155	0.262	10	30		ACEERN
Cn1cnc(CNCCCC#N)n1	236087974	572614163	/nfs/dbraw/zinc/61/41/63/572614163.db2.gz	PDWYQAFCOPIAEZ-UHFFFAOYSA-N	0	0	179.227	0.208	10	30		ACEERN
C#C[C@@H]1[C@H](O)C[C@@H]2O[C@@H](OC)C[C@@H]21	306361265	572614168	/nfs/dbraw/zinc/61/41/68/572614168.db2.gz	OUXXIORECNAZNI-LOLPMWEVSA-N	0	0	182.219	0.378	10	30		ACEERN
C#CC(=O)N1CCC[C@H]([C@@H](C)O)C1	306359099	572614171	/nfs/dbraw/zinc/61/41/71/572614171.db2.gz	CBTNGOYVVWDWPN-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
CCO[C@@H](C)CNC(=O)[C@H](C)C#N	128264908	572614192	/nfs/dbraw/zinc/61/41/92/572614192.db2.gz	YSAFWYCDVLGTFN-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
C#CCON[C@]1(C)CCC[C@]1(C)O	306378405	572614197	/nfs/dbraw/zinc/61/41/97/572614197.db2.gz	YFLKFNRWRDPUJK-ZJUUUORDSA-N	0	0	183.251	0.834	10	30		ACEERN
O=C(NO)[C@@H]1CC12CC2	606241883	572614225	/nfs/dbraw/zinc/61/42/25/572614225.db2.gz	LOAICQSVTFADFN-BYPYZUCNSA-N	0	0	127.143	0.292	10	30		ACEERN
N#CCCNC(=O)/C=C\C1CC1	308074905	572614246	/nfs/dbraw/zinc/61/42/46/572614246.db2.gz	DTNZLZMIKDEVIW-PLNGDYQASA-N	0	0	164.208	0.982	10	30		ACEERN
N#Cc1c[nH]n2cccc2c1=O	115363034	572614292	/nfs/dbraw/zinc/61/42/92/572614292.db2.gz	VWTXIQULWSYLAA-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
C=C[C@H](O)[C@@H]1C=CCO1	306341159	572614326	/nfs/dbraw/zinc/61/43/26/572614326.db2.gz	LPJHOCKPZHVKLQ-BQBZGAKWSA-N	0	0	126.155	0.488	10	30		ACEERN
CCCCC[C@H](O)[C@@H]1O[C@@H]1C=O	31430386	572614351	/nfs/dbraw/zinc/61/43/51/572614351.db2.gz	RWEZZEBPLLEJBN-YIZRAAEISA-N	0	0	172.224	0.894	10	30		ACEERN
CO[C@H]1CCN(C(=O)C2(C#N)CC2)C1	234774595	572614352	/nfs/dbraw/zinc/61/43/52/572614352.db2.gz	SNLAIMLAOQPZFN-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@H](C#N)c1nnc2n1CCOC2	74306451	572614357	/nfs/dbraw/zinc/61/43/57/572614357.db2.gz	KPTCQAMJXDCYMC-ZCFIWIBFSA-N	0	0	178.195	0.435	10	30		ACEERN
NC(=O)Nc1ccc(C(=O)NO)cc1	606267978	572614397	/nfs/dbraw/zinc/61/43/97/572614397.db2.gz	FVOSUISTLJQBGO-UHFFFAOYSA-N	0	0	195.178	0.296	10	30		ACEERN
C#CCONC(=O)c1ccc(O)cc1	306334584	572614534	/nfs/dbraw/zinc/61/45/34/572614534.db2.gz	IRKNTPFRWVJSPC-UHFFFAOYSA-N	0	0	191.186	0.687	10	30		ACEERN
C#C[C@@H]1[C@H](O)CC[C@@]2(OC)C(=O)C[C@H]12	306329409	572614577	/nfs/dbraw/zinc/61/45/77/572614577.db2.gz	ZLEJLLTVDLHVAT-SJQPAMGKSA-N	0	0	194.230	0.365	10	30		ACEERN
COc1ccccc1OC[C@H](O)C=O	238361125	572614609	/nfs/dbraw/zinc/61/46/09/572614609.db2.gz	HEJKGTYUZGMFAX-MRVPVSSYSA-N	0	0	196.202	0.634	10	30		ACEERN
C#CCN(CC#C)CC#CC	306307462	572615048	/nfs/dbraw/zinc/61/50/48/572615048.db2.gz	FQLNEQNJSRYESM-UHFFFAOYSA-N	0	0	145.205	0.578	10	30		ACEERN
O=C(NO)[C@H]1Cc2ccccc2CO1	606267012	572614630	/nfs/dbraw/zinc/61/46/30/572614630.db2.gz	XEAINIKZEUMMFU-SECBINFHSA-N	0	0	193.202	0.633	10	30		ACEERN
C[C@@](O)(CC=O)Cc1csnn1	308075605	572614730	/nfs/dbraw/zinc/61/47/30/572614730.db2.gz	DEYMWDXJZFEXMD-SSDOTTSWSA-N	0	0	186.236	0.421	10	30		ACEERN
C#CCONCCCSC	306315763	572614803	/nfs/dbraw/zinc/61/48/03/572614803.db2.gz	XPENSCCUOIZUIV-UHFFFAOYSA-N	0	0	159.254	0.894	10	30		ACEERN
CC[C@](C)(O)C#Cc1nccn1C	306393161	572614814	/nfs/dbraw/zinc/61/48/14/572614814.db2.gz	HHUWAOXQXGOLLJ-JTQLQIEISA-N	0	0	178.235	0.933	10	30		ACEERN
O=C(NO)[C@@H]1Cc2ccccc2CO1	606267013	572614960	/nfs/dbraw/zinc/61/49/60/572614960.db2.gz	XEAINIKZEUMMFU-VIFPVBQESA-N	0	0	193.202	0.633	10	30		ACEERN
C=C1CCN([C@H]2CCOC2=O)CC1	306344244	572614993	/nfs/dbraw/zinc/61/49/93/572614993.db2.gz	CLCQFBDPPRKTTQ-VIFPVBQESA-N	0	0	181.235	0.954	10	30		ACEERN
O=C[C@H]1CCCc2nc[nH]c(=O)c21	74306494	572615093	/nfs/dbraw/zinc/61/50/93/572615093.db2.gz	KWOAYGWVJBVBEQ-ZCFIWIBFSA-N	0	0	178.191	0.389	10	30		ACEERN
C#CCCS(=O)(=O)[C@H]1CCOC1	306302357	572615115	/nfs/dbraw/zinc/61/51/15/572615115.db2.gz	ACTDSWCNTYLQNR-QMMMGPOBSA-N	0	0	188.248	0.213	10	30		ACEERN
O=C[C@@H]1CCCc2nc[nH]c(=O)c21	74306493	572615123	/nfs/dbraw/zinc/61/51/23/572615123.db2.gz	KWOAYGWVJBVBEQ-LURJTMIESA-N	0	0	178.191	0.389	10	30		ACEERN
C#CC(=O)NCCSCC1CC1	308074903	572615133	/nfs/dbraw/zinc/61/51/33/572615133.db2.gz	DTFRWHRIVZAGKZ-UHFFFAOYSA-N	0	0	183.276	0.879	10	30		ACEERN
C#C[C@]1(O)CCN(C(=O)OCC)C1	306342189	572615180	/nfs/dbraw/zinc/61/51/80/572615180.db2.gz	ZITHYGQHBLMBMT-VIFPVBQESA-N	0	0	183.207	0.213	10	30		ACEERN
C=C[C@@H]1C[C@@]1([NH3+])[P@@](=O)([O-])CCO	115377551	572615193	/nfs/dbraw/zinc/61/51/93/572615193.db2.gz	UWIVJWABTLLQAY-RNFRBKRXSA-N	0	0	191.167	0.110	10	30		ACEERN
C=C1[C@@H]2OC(C)(C)O[C@H]2O[C@H]1CO	306344740	572615198	/nfs/dbraw/zinc/61/51/98/572615198.db2.gz	OLCIZLOAWWJWJM-BIIVOSGPSA-N	0	0	186.207	0.411	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1ccon1	306314913	572615213	/nfs/dbraw/zinc/61/52/13/572615213.db2.gz	OYTDMOBKFPFGSO-SSDOTTSWSA-N	0	0	178.191	0.355	10	30		ACEERN
C#C[C@H](CC)N[C@H]1C[C@@H](C)OC1=O	307541034	572615222	/nfs/dbraw/zinc/61/52/22/572615222.db2.gz	RPBQDQMWENHNGP-HLTSFMKQSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCN1C(=O)C2=C(CCCC2)C1=O	306343507	572615227	/nfs/dbraw/zinc/61/52/27/572615227.db2.gz	MNHFAIWZQRMYOL-UHFFFAOYSA-N	0	0	189.214	0.859	10	30		ACEERN
C#CCCCNCc1ncn(C)n1	236087964	572615234	/nfs/dbraw/zinc/61/52/34/572615234.db2.gz	CMMANWCUCQUYQL-UHFFFAOYSA-N	0	0	178.239	0.318	10	30		ACEERN
O=C(NO)c1cnsc1	606243282	572615264	/nfs/dbraw/zinc/61/52/64/572615264.db2.gz	AROKLJBNZLQLMJ-UHFFFAOYSA-N	0	0	144.155	0.262	10	30		ACEERN
C#CCn1nnc(-c2ccco2)n1	306304328	572615268	/nfs/dbraw/zinc/61/52/68/572615268.db2.gz	DCKPYUCAPZAIIE-UHFFFAOYSA-N	0	0	174.163	0.566	10	30		ACEERN
C#C[C@@]1(O)C[C@@H](OC)C12CCC2	306309061	572615290	/nfs/dbraw/zinc/61/52/90/572615290.db2.gz	SDXSXZZPVZKVFD-PSASIEDQSA-N	0	0	166.220	0.940	10	30		ACEERN
C=CCCCNCc1ncn(C)n1	236088032	572615329	/nfs/dbraw/zinc/61/53/29/572615329.db2.gz	RVVWIJLFDLNBIP-UHFFFAOYSA-N	0	0	180.255	0.871	10	30		ACEERN
O=C(NO)c1cc(Cl)cnc1F	606264226	572615344	/nfs/dbraw/zinc/61/53/44/572615344.db2.gz	FAUWELJSCKWHBC-UHFFFAOYSA-N	0	0	190.561	0.993	10	30		ACEERN
C=C(C[N@H+]1CC=CCC1)C(=O)[O-]	307599078	572615385	/nfs/dbraw/zinc/61/53/85/572615385.db2.gz	QHQJGMQVAHWARJ-UHFFFAOYSA-N	0	0	167.208	0.889	10	30		ACEERN
C#CC[C@@H](N)c1nnc(C=C)o1	306333011	572615386	/nfs/dbraw/zinc/61/53/86/572615386.db2.gz	DMDQPWHEZZPADL-ZCFIWIBFSA-N	0	0	163.180	0.736	10	30		ACEERN
CCN=Cc1c[nH]cn1	307848831	572615431	/nfs/dbraw/zinc/61/54/31/572615431.db2.gz	VHYDBKCLWGUHSN-CLTKARDFSA-N	0	0	123.159	0.849	10	30		ACEERN
CC1(C)C[C@@]1(C)C(=O)NO	606243752	572615506	/nfs/dbraw/zinc/61/55/06/572615506.db2.gz	VIWJUIBRRHPIKM-ZETCQYMHSA-N	0	0	143.186	0.928	10	30		ACEERN
O=C(NO)C1(C(F)F)CC1	606246201	572615584	/nfs/dbraw/zinc/61/55/84/572615584.db2.gz	QZWVXAUVRGXNAH-UHFFFAOYSA-N	0	0	151.112	0.537	10	30		ACEERN
Cn1ccc(C#CCCCO)cc1=O	306312788	572615599	/nfs/dbraw/zinc/61/55/99/572615599.db2.gz	NWGYLTCUBQZLNI-UHFFFAOYSA-N	0	0	191.230	0.509	10	30		ACEERN
C=C(C)[C@@H]1COC(=O)[C@H]1O	306386360	572615602	/nfs/dbraw/zinc/61/56/02/572615602.db2.gz	SHVREQYMKMUZBC-WDSKDSINSA-N	0	0	142.154	0.096	10	30		ACEERN
C=C1CO[C@@H]2[C@@H]1CCN2C(C)=O	307509128	572615607	/nfs/dbraw/zinc/61/56/07/572615607.db2.gz	UXXLQEFDYHPXNE-RKDXNWHRSA-N	0	0	167.208	0.767	10	30		ACEERN
C#C[C@@]1(O)CC[C@@H]1C	307567768	572617505	/nfs/dbraw/zinc/61/75/05/572617505.db2.gz	UPRCDLXGXMKNIS-NKWVEPMBSA-N	0	0	110.156	0.781	10	30		ACEERN
C#CC(=O)N[C@H](CO)c1ccco1	306369938	572615694	/nfs/dbraw/zinc/61/56/94/572615694.db2.gz	MLUVNOMGVPCCJQ-SSDOTTSWSA-N	0	0	179.175	0.062	10	30		ACEERN
C#CC[C@H](CC)Nc1ccc(=O)[nH]n1	306347103	572615697	/nfs/dbraw/zinc/61/56/97/572615697.db2.gz	QNKCFHVCNBCFEN-QMMMGPOBSA-N	0	0	191.234	0.984	10	30		ACEERN
COc1nc(C#CCCO)cs1	306301764	572615712	/nfs/dbraw/zinc/61/57/12/572615712.db2.gz	ZMXVPHWYXYMLHC-UHFFFAOYSA-N	0	0	183.232	0.886	10	30		ACEERN
C[C@@H]1C[C@]1(C)C(=O)NO	606243967	572615724	/nfs/dbraw/zinc/61/57/24/572615724.db2.gz	AEAAFOCGERYEFZ-XINAWCOVSA-N	0	0	129.159	0.538	10	30		ACEERN
C=CCO[C@H](C)CNC(=S)NC	308075050	572615763	/nfs/dbraw/zinc/61/57/63/572615763.db2.gz	CPUCYOFTUUOWHU-SSDOTTSWSA-N	0	0	188.296	0.671	10	30		ACEERN
C=C[C@](O)(CO)[C@H]1COC(C)(C)O1	306336897	572615764	/nfs/dbraw/zinc/61/57/64/572615764.db2.gz	HBRWWOGOXWHZNM-APPZFPTMSA-N	0	0	188.223	0.047	10	30		ACEERN
C[C@H](C(=O)NO)C1CCC1	606243115	572615792	/nfs/dbraw/zinc/61/57/92/572615792.db2.gz	ASXOQFKVRDSSQV-YFKPBYRVSA-N	0	0	143.186	0.928	10	30		ACEERN
N#CCCC(=O)C#N	140895101	572615815	/nfs/dbraw/zinc/61/58/15/572615815.db2.gz	BBWNIJMVXYZZCD-UHFFFAOYSA-N	0	0	108.100	0.383	10	30		ACEERN
C#CCOCC(CC)(CO)CO	115304741	572615825	/nfs/dbraw/zinc/61/58/25/572615825.db2.gz	FZXPEZKIJKMZEI-UHFFFAOYSA-N	0	0	172.224	0.017	10	30		ACEERN
C=C[C@H](O)[C@H]1C=CCO1	306341161	572615837	/nfs/dbraw/zinc/61/58/37/572615837.db2.gz	LPJHOCKPZHVKLQ-NKWVEPMBSA-N	0	0	126.155	0.488	10	30		ACEERN
C=C[C@H]1C[C@H]2C[C@@H](CO)N1O2	306399077	572615842	/nfs/dbraw/zinc/61/58/42/572615842.db2.gz	LYLXCMOBCVDVFW-FXQIFTODSA-N	0	0	155.197	0.312	10	30		ACEERN
C[C@H](CO)[C@@H](O)C#C[Si](C)(C)C	306347879	572615862	/nfs/dbraw/zinc/61/58/62/572615862.db2.gz	SNAZIEYFDUWDQV-BDAKNGLRSA-N	0	0	186.327	0.857	10	30		ACEERN
C=C[C@@H]1O[C@H](C)C[C@]2(CO2)[C@H]1O	306395732	572615876	/nfs/dbraw/zinc/61/58/76/572615876.db2.gz	GAJDILLBGMYORP-XGEHTFHBSA-N	0	0	170.208	0.480	10	30		ACEERN
C=C(C)[C@H]1COC(=O)[C@H]1O	306386358	572615904	/nfs/dbraw/zinc/61/59/04/572615904.db2.gz	SHVREQYMKMUZBC-RITPCOANSA-N	0	0	142.154	0.096	10	30		ACEERN
O=C1Cc2ccc(C(=O)NO)cc2N1	606264632	572615923	/nfs/dbraw/zinc/61/59/23/572615923.db2.gz	YPZGOXBPDDWWKS-UHFFFAOYSA-N	0	0	192.174	0.300	10	30		ACEERN
C=CCCNCc1ncn(C)n1	236087953	572615926	/nfs/dbraw/zinc/61/59/26/572615926.db2.gz	KNRMVJBDOBPCFK-UHFFFAOYSA-N	0	0	166.228	0.481	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)C[C@H]2CCC(=O)N12	306346771	572615972	/nfs/dbraw/zinc/61/59/72/572615972.db2.gz	RJJUVJYYFLNEGJ-IWSPIJDZSA-N	0	0	181.235	0.687	10	30		ACEERN
C#CC(=O)N1CCc2ccncc21	306304269	572615990	/nfs/dbraw/zinc/61/59/90/572615990.db2.gz	CXGFZWNELYYLSM-UHFFFAOYSA-N	0	0	172.187	0.604	10	30		ACEERN
C#CCSC1=NNC(=O)[C@H]1C1CC1	306344264	572616022	/nfs/dbraw/zinc/61/60/22/572616022.db2.gz	CMWVDMALUGLOAD-SSDOTTSWSA-N	0	0	194.259	0.822	10	30		ACEERN
C=CCO[C@@H]1[C@@H](O)C=CO[C@@H]1C	306361014	572616089	/nfs/dbraw/zinc/61/60/89/572616089.db2.gz	NUESUWXIXVZYEE-VGMNWLOBSA-N	0	0	170.208	0.851	10	30		ACEERN
CC#C[C@@](C)(O)C(OC)OC	306371667	572616149	/nfs/dbraw/zinc/61/61/49/572616149.db2.gz	HBWDRFRCZJSMDS-MRVPVSSYSA-N	0	0	158.197	0.380	10	30		ACEERN
C[C@@H](C(=O)NO)C1CCC1	606243114	572616168	/nfs/dbraw/zinc/61/61/68/572616168.db2.gz	ASXOQFKVRDSSQV-RXMQYKEDSA-N	0	0	143.186	0.928	10	30		ACEERN
C=CCO[C@@H]1[C@@H](O)C=CO[C@H]1C	306361012	572616212	/nfs/dbraw/zinc/61/62/12/572616212.db2.gz	NUESUWXIXVZYEE-CIUDSAMLSA-N	0	0	170.208	0.851	10	30		ACEERN
COC(=O)C#Cc1ncccc1OC	234502024	572616264	/nfs/dbraw/zinc/61/62/64/572616264.db2.gz	IDTWSUZQQVXMHA-UHFFFAOYSA-N	0	0	191.186	0.615	10	30		ACEERN
Cc1cccnc1CC(=O)NO	606248227	572616315	/nfs/dbraw/zinc/61/63/15/572616315.db2.gz	PHILAUKDBRIKKL-UHFFFAOYSA-N	0	0	166.180	0.438	10	30		ACEERN
O=C(NO)c1ccns1	606243308	572616399	/nfs/dbraw/zinc/61/63/99/572616399.db2.gz	CBKXNKODZZAVSJ-UHFFFAOYSA-N	0	0	144.155	0.262	10	30		ACEERN
C#CCOC(=O)c1csnn1	306343640	572616424	/nfs/dbraw/zinc/61/64/24/572616424.db2.gz	NRGAXXNEYGWFDH-UHFFFAOYSA-N	0	0	168.177	0.328	10	30		ACEERN
C[C@H]1C[C@]1(C)C(=O)NO	606243965	572616447	/nfs/dbraw/zinc/61/64/47/572616447.db2.gz	AEAAFOCGERYEFZ-NJGYIYPDSA-N	0	0	129.159	0.538	10	30		ACEERN
CCn1cc([C@@H]2CC[C@@H](C=O)O2)nn1	714513584	572616497	/nfs/dbraw/zinc/61/64/97/572616497.db2.gz	JYARFPMVVZXGTD-CBAPKCEASA-N	0	0	195.222	0.717	10	30		ACEERN
C=C(Cl)CNCc1ncn(C)n1	236087763	572616585	/nfs/dbraw/zinc/61/65/85/572616585.db2.gz	ZAAKAOGACGXDGV-UHFFFAOYSA-N	0	0	186.646	0.657	10	30		ACEERN
C#C[C@]1(O)C[C@@H](OC)C12CCC2	306309062	572616691	/nfs/dbraw/zinc/61/66/91/572616691.db2.gz	SDXSXZZPVZKVFD-SCZZXKLOSA-N	0	0	166.220	0.940	10	30		ACEERN
C=C[C@H](CO)n1ccccc1=O	306378957	572617568	/nfs/dbraw/zinc/61/75/68/572617568.db2.gz	NSAXSZHFBMNCFM-MRVPVSSYSA-N	0	0	165.192	0.568	10	30		ACEERN
COC(=O)C#Cc1cnc(C)s1	234501787	572616754	/nfs/dbraw/zinc/61/67/54/572616754.db2.gz	ZCPUNIHSVGXAPD-UHFFFAOYSA-N	0	0	181.216	0.976	10	30		ACEERN
C=CC[C@](C)(O)C(=O)C(=O)OC	238359471	572616788	/nfs/dbraw/zinc/61/67/88/572616788.db2.gz	LGTVAGYPYMGREL-QMMMGPOBSA-N	0	0	172.180	0.056	10	30		ACEERN
CSCCCN=NC[C@H](C)CO	308076287	572616854	/nfs/dbraw/zinc/61/68/54/572616854.db2.gz	CYLJLJNDRMWXCP-QMMMGPOBSA-N	0	0	190.312	0.943	10	30		ACEERN
C#CCCNC(=O)c1ccncn1	306396978	572616857	/nfs/dbraw/zinc/61/68/57/572616857.db2.gz	IKVHODPBKHXRRQ-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
COc1ccccc1OC[C@@H](O)C=O	238360728	572617575	/nfs/dbraw/zinc/61/75/75/572617575.db2.gz	HEJKGTYUZGMFAX-QMMMGPOBSA-N	0	0	196.202	0.634	10	30		ACEERN
Cn1cnc(CNCCCCC#N)n1	236088046	572616967	/nfs/dbraw/zinc/61/69/67/572616967.db2.gz	UYCCAGKIQRCSOG-UHFFFAOYSA-N	0	0	193.254	0.599	10	30		ACEERN
C/C=C\C(=O)COC	115366852	572616980	/nfs/dbraw/zinc/61/69/80/572616980.db2.gz	VZVFIWOCVRJTTF-ARJAWSKDSA-N	0	0	114.144	0.778	10	30		ACEERN
O=C[C@@H](O)CCC1CCOCC1	308076257	572616982	/nfs/dbraw/zinc/61/69/82/572616982.db2.gz	FMSVMZJFWKKSIP-VIFPVBQESA-N	0	0	172.224	0.753	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cn(C)cn1	307532570	572617087	/nfs/dbraw/zinc/61/70/87/572617087.db2.gz	ZJAMINHNJBKYPA-SNVBAGLBSA-N	0	0	178.235	0.933	10	30		ACEERN
CCn1cc([C@H]2CC[C@H](C=O)O2)nn1	714513586	572617227	/nfs/dbraw/zinc/61/72/27/572617227.db2.gz	JYARFPMVVZXGTD-VXNVDRBHSA-N	0	0	195.222	0.717	10	30		ACEERN
COC(=O)[C@@H]1[C@@H](CCC=O)[C@@]1(C)C=O	238359744	572617248	/nfs/dbraw/zinc/61/72/48/572617248.db2.gz	AZXVKIDIMPJOHU-KHQFGBGNSA-N	0	0	198.218	0.590	10	30		ACEERN
C=C(C[NH2+]Cc1nccn1C)C(=O)[O-]	236084767	572617284	/nfs/dbraw/zinc/61/72/84/572617284.db2.gz	IWEXVHAGHIIYRT-UHFFFAOYSA-N	0	0	195.222	0.151	10	30		ACEERN
C#CCONC(=O)[C@@H]1CC1(C)C	307577781	572617371	/nfs/dbraw/zinc/61/73/71/572617371.db2.gz	MPJJFAIQRUGISB-ZETCQYMHSA-N	0	0	167.208	0.714	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnc(C)n1C	306392067	572617385	/nfs/dbraw/zinc/61/73/85/572617385.db2.gz	FFPAPLRXOHSIOA-SSDOTTSWSA-N	0	0	178.239	0.581	10	30		ACEERN
CC#CCCC(=O)c1cn(C)nn1	306356389	572617389	/nfs/dbraw/zinc/61/73/89/572617389.db2.gz	KGLBQTVATLQYPJ-UHFFFAOYSA-N	0	0	177.207	0.801	10	30		ACEERN
C=C[C@@H](COC)NC(C)=O	306399462	572617420	/nfs/dbraw/zinc/61/74/20/572617420.db2.gz	GAASGORFWJNPQI-ZETCQYMHSA-N	0	0	143.186	0.324	10	30		ACEERN
CCn1cc([C@H]2CC[C@@H](C=O)O2)nn1	714513585	572617432	/nfs/dbraw/zinc/61/74/32/572617432.db2.gz	JYARFPMVVZXGTD-IONNQARKSA-N	0	0	195.222	0.717	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](O)CC	307530698	572617452	/nfs/dbraw/zinc/61/74/52/572617452.db2.gz	MKYYNXLCJOODSM-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
COCCO[C@H](CC=O)OC	238360183	572617463	/nfs/dbraw/zinc/61/74/63/572617463.db2.gz	NNXGZNFDOUZHIU-SSDOTTSWSA-N	0	0	162.185	0.211	10	30		ACEERN
C=C[C@@H]1CCC[C@@H]2[C@H]1C(=O)N(C)[C@H]2O	306389482	572617729	/nfs/dbraw/zinc/61/77/29/572617729.db2.gz	XCLHYRADDDELCR-IMSYWVGJSA-N	0	0	195.262	0.995	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]([C@@H](C)O)C1	306359514	572617768	/nfs/dbraw/zinc/61/77/68/572617768.db2.gz	CBTNGOYVVWDWPN-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
COC1(OC)C=CC(=O)C=C1CCO	238359901	572617779	/nfs/dbraw/zinc/61/77/79/572617779.db2.gz	QBLHDFOXBJEAMM-UHFFFAOYSA-N	0	0	198.218	0.423	10	30		ACEERN
C#CCN1C(=O)[C@H]2CC[C@@H]2C1=O	307580581	572617819	/nfs/dbraw/zinc/61/78/19/572617819.db2.gz	YAAIMUPUXUDJFM-BQBZGAKWSA-N	0	0	163.176	0.015	10	30		ACEERN
C#CC(=O)N(C)[C@@H](C)CC	306303384	572617879	/nfs/dbraw/zinc/61/78/79/572617879.db2.gz	CUHIHAKTWMHCJB-ZETCQYMHSA-N	0	0	139.198	0.877	10	30		ACEERN
CSCCCN=NC[C@@H](C)CO	308076285	572617933	/nfs/dbraw/zinc/61/79/33/572617933.db2.gz	CYLJLJNDRMWXCP-MRVPVSSYSA-N	0	0	190.312	0.943	10	30		ACEERN
C=CC[C@@](C)(O)C(=O)C(=O)OC	238360039	572618044	/nfs/dbraw/zinc/61/80/44/572618044.db2.gz	LGTVAGYPYMGREL-MRVPVSSYSA-N	0	0	172.180	0.056	10	30		ACEERN
C=C[C@@](O)(CO)[C@@H]1COC(C)(C)O1	306336900	572618074	/nfs/dbraw/zinc/61/80/74/572618074.db2.gz	HBRWWOGOXWHZNM-IONNQARKSA-N	0	0	188.223	0.047	10	30		ACEERN
C#CC(=O)N[C@@H](CO)c1ccco1	306369940	572618119	/nfs/dbraw/zinc/61/81/19/572618119.db2.gz	MLUVNOMGVPCCJQ-ZETCQYMHSA-N	0	0	179.175	0.062	10	30		ACEERN
C#CCNC(=O)N1CC(C2CC2)C1	306331450	572618132	/nfs/dbraw/zinc/61/81/32/572618132.db2.gz	CDEFKUQOKDUGOH-UHFFFAOYSA-N	0	0	178.235	0.671	10	30		ACEERN
C=CC[C@@H](C)C(=O)C(=O)OC	238359542	572618160	/nfs/dbraw/zinc/61/81/60/572618160.db2.gz	RLQGDNSCFLHMPO-ZCFIWIBFSA-N	0	0	156.181	0.941	10	30		ACEERN
C=CCN(C)CN1CCOC1=S	308075848	572618267	/nfs/dbraw/zinc/61/82/67/572618267.db2.gz	CVSLQGOBROVMHF-UHFFFAOYSA-N	0	0	186.280	0.679	10	30		ACEERN
CC#CCO[C@@H]1C=C[C@H](O)C1	306361418	572618269	/nfs/dbraw/zinc/61/82/69/572618269.db2.gz	PGHFJSPZJPFLLE-DTWKUNHWSA-N	0	0	152.193	0.716	10	30		ACEERN
COC(=O)CCn1cc(C#N)cn1	238360664	572618318	/nfs/dbraw/zinc/61/83/18/572618318.db2.gz	BKLBIYGPIIAIHL-UHFFFAOYSA-N	0	0	179.179	0.318	10	30		ACEERN
C=C[C@@H](O)[C@H]1C=CCO1	306341163	572618332	/nfs/dbraw/zinc/61/83/32/572618332.db2.gz	LPJHOCKPZHVKLQ-RNFRBKRXSA-N	0	0	126.155	0.488	10	30		ACEERN
Cn1ncc2c1[C@@H](C#N)CC2	28453088	572619067	/nfs/dbraw/zinc/61/90/67/572619067.db2.gz	RHFZBTKOBOHWND-ZCFIWIBFSA-N	0	0	147.181	0.973	10	30		ACEERN
O=C[C@H](O)CCC1CCOCC1	308076256	572618365	/nfs/dbraw/zinc/61/83/65/572618365.db2.gz	FMSVMZJFWKKSIP-SECBINFHSA-N	0	0	172.224	0.753	10	30		ACEERN
CC[C@@](C)(O)C#Cc1ncnn1C	306366784	572618402	/nfs/dbraw/zinc/61/84/02/572618402.db2.gz	HCVITOOCUDFTFP-SECBINFHSA-N	0	0	179.223	0.328	10	30		ACEERN
C#CCC(=O)N[C@H](C)C(C)(C)O	307569013	572618435	/nfs/dbraw/zinc/61/84/35/572618435.db2.gz	VEXOQVYWIOLSLR-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
C#CCCNCc1nnco1	307568898	572618436	/nfs/dbraw/zinc/61/84/36/572618436.db2.gz	UXTJWDFRKBPGKL-UHFFFAOYSA-N	0	0	151.169	0.183	10	30		ACEERN
COC1(OC)C(=O)C=C1NCC(C)C	238359697	572618438	/nfs/dbraw/zinc/61/84/38/572618438.db2.gz	IMSZRFJWPMPGPB-UHFFFAOYSA-N	0	0	199.250	0.688	10	30		ACEERN
C=C[C@@H](C)N1CCn2ncnc2C1	306306777	572618457	/nfs/dbraw/zinc/61/84/57/572618457.db2.gz	FJKWPQNMWWDEBE-MRVPVSSYSA-N	0	0	178.239	0.668	10	30		ACEERN
C#CCNC(=O)NCC1(F)CCC1	306312891	572618469	/nfs/dbraw/zinc/61/84/69/572618469.db2.gz	OJHUHMBWHVYSMS-UHFFFAOYSA-N	0	0	184.214	0.811	10	30		ACEERN
CC#CCCn1ccnn1	306303558	572618496	/nfs/dbraw/zinc/61/84/96/572618496.db2.gz	BDCSMKPDEZLULD-UHFFFAOYSA-N	0	0	135.170	0.692	10	30		ACEERN
CC#CC(=O)N(C)c1ccn(C)n1	306344160	572619058	/nfs/dbraw/zinc/61/90/58/572619058.db2.gz	CEPSBQAWSJQSNC-UHFFFAOYSA-N	0	0	177.207	0.406	10	30		ACEERN
O=C(NO)c1nccnc1Cl	606252935	572618652	/nfs/dbraw/zinc/61/86/52/572618652.db2.gz	DQUMVORQNQGRRR-UHFFFAOYSA-N	0	0	173.559	0.249	10	30		ACEERN
C=C[C@@]12CCO[C@@](C)(C[C@H]1O)O2	306371250	572619421	/nfs/dbraw/zinc/61/94/21/572619421.db2.gz	CNZGUWMRXGJTTL-IWSPIJDZSA-N	0	0	170.208	0.829	10	30		ACEERN
C=C(C)[C@H](O)Cn1ccnc1	307604858	572625284	/nfs/dbraw/zinc/62/52/84/572625284.db2.gz	XCJHOSBZWFNYFX-MRVPVSSYSA-N	0	0	152.197	0.820	10	30		ACEERN
COC(=O)[C@H]1C(=O)CCC[C@@H]1CC=O	238359707	572618822	/nfs/dbraw/zinc/61/88/22/572618822.db2.gz	LUIMLYXXYRRFJR-VXNVDRBHSA-N	0	0	198.218	0.734	10	30		ACEERN
Cn1ncc2c1[C@H](C#N)CC2	28453085	572618841	/nfs/dbraw/zinc/61/88/41/572618841.db2.gz	RHFZBTKOBOHWND-LURJTMIESA-N	0	0	147.181	0.973	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@H]1SC	306399561	572618847	/nfs/dbraw/zinc/61/88/47/572618847.db2.gz	NNAHFRWMJHONNT-JGVFFNPUSA-N	0	0	198.291	0.813	10	30		ACEERN
C=C(CC)CN1CC(=O)NC1=O	306308828	572618890	/nfs/dbraw/zinc/61/88/90/572618890.db2.gz	RHFDNWUTMBBNOA-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
Cn1cnc2c1[C@@H](C#N)NC2	28453348	572619037	/nfs/dbraw/zinc/61/90/37/572619037.db2.gz	HJSYXOYYRIUUDL-RXMQYKEDSA-N	0	0	148.169	0.088	10	30		ACEERN
COCCO[C@@H](CC=O)OC	238359787	572619042	/nfs/dbraw/zinc/61/90/42/572619042.db2.gz	NNXGZNFDOUZHIU-ZETCQYMHSA-N	0	0	162.185	0.211	10	30		ACEERN
C=C[C@](O)(CO)[C@@H]1COC(C)(C)O1	306336899	572619125	/nfs/dbraw/zinc/61/91/25/572619125.db2.gz	HBRWWOGOXWHZNM-CBAPKCEASA-N	0	0	188.223	0.047	10	30		ACEERN
C=C(C)[C@@H]1CN2C(=O)OC[C@H]2[C@@H]1O	306330092	572619199	/nfs/dbraw/zinc/61/91/99/572619199.db2.gz	BJRXWVMQGBXJNQ-BIIVOSGPSA-N	0	0	183.207	0.374	10	30		ACEERN
COP(=O)(OC)O[C@@H](C)C=O	238359477	572619219	/nfs/dbraw/zinc/61/92/19/572619219.db2.gz	JCOHONLKFVESEZ-YFKPBYRVSA-N	0	0	182.112	0.991	10	30		ACEERN
N#CCn1ccc2n[nH]cc2c1=O	74309353	572619247	/nfs/dbraw/zinc/61/92/47/572619247.db2.gz	ALRNODJALITGPH-UHFFFAOYSA-N	0	0	174.163	0.248	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H](OC)C1	234771658	572619252	/nfs/dbraw/zinc/61/92/52/572619252.db2.gz	HBEIYAOGXAHSGC-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CCCNC(=O)c1cc(N)on1	306375228	572619255	/nfs/dbraw/zinc/61/92/55/572619255.db2.gz	WTEIWPCNCMAVMB-UHFFFAOYSA-N	0	0	179.179	0.010	10	30		ACEERN
C#Cc1ccnn1CCOC	306323503	572619343	/nfs/dbraw/zinc/61/93/43/572619343.db2.gz	MTASBPWXUKHWGN-UHFFFAOYSA-N	0	0	150.181	0.511	10	30		ACEERN
C#C[C@@H]1O[C@@H](O)CC[C@H]1C=C	306398993	572619369	/nfs/dbraw/zinc/61/93/69/572619369.db2.gz	LOLGKOZAHLTNAF-HRDYMLBCSA-N	0	0	152.193	0.919	10	30		ACEERN
C#CC[C@@]1(O)COCC1(C)C	306354413	572619409	/nfs/dbraw/zinc/61/94/09/572619409.db2.gz	HDIIRSQYUDSIKS-SECBINFHSA-N	0	0	154.209	0.797	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)[C@@H](O)CO1	306362238	572619579	/nfs/dbraw/zinc/61/95/79/572619579.db2.gz	RVALRWYXNDMJOI-CSMHCCOUSA-N	0	0	158.197	0.073	10	30		ACEERN
C#C[C@H]1[C@@H]2C[C@@H](OC)O[C@H]2C[C@H]1O	306361263	572619662	/nfs/dbraw/zinc/61/96/62/572619662.db2.gz	OUXXIORECNAZNI-CIQUZCHMSA-N	0	0	182.219	0.378	10	30		ACEERN
Cn1cncc1[C@H](C#N)OCCCO	236093586	572619672	/nfs/dbraw/zinc/61/96/72/572619672.db2.gz	PIUWXNZHMUCAKM-VIFPVBQESA-N	0	0	195.222	0.384	10	30		ACEERN
N#CCc1cn2c(=O)ccnc2[nH]1	74309335	572619754	/nfs/dbraw/zinc/61/97/54/572619754.db2.gz	FJTBJPQCYZAIKU-UHFFFAOYSA-N	0	0	174.163	0.501	10	30		ACEERN
C[C@H](C=O)N(C)[C@H](C)C(=O)NC1CC1	714515672	572619794	/nfs/dbraw/zinc/61/97/94/572619794.db2.gz	YGTNSKGKBOKAHS-HTQZYQBOSA-N	0	0	198.266	0.173	10	30		ACEERN
CC=NC1=NN(CCO)CC1	255991438	572620076	/nfs/dbraw/zinc/62/00/76/572620076.db2.gz	NZWVQUKMEYAWNI-UHFFFAOYSA-N	0	0	155.201	0.089	10	30		ACEERN
C[C@@H](C=O)N(C)[C@@H](C)C(=O)NC1CC1	714515677	572619956	/nfs/dbraw/zinc/61/99/56/572619956.db2.gz	YGTNSKGKBOKAHS-YUMQZZPRSA-N	0	0	198.266	0.173	10	30		ACEERN
COCO[C@@H](C=O)C(C)C	196649003	572619969	/nfs/dbraw/zinc/61/99/69/572619969.db2.gz	GPKGZPTUXLPATG-ZETCQYMHSA-N	0	0	146.186	0.830	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@@H](F)CC	308080001	572620073	/nfs/dbraw/zinc/62/00/73/572620073.db2.gz	ICZVUXIEJKHWFJ-BQBZGAKWSA-N	0	0	176.187	0.825	10	30		ACEERN
C#CCN1CSC[C@H]1C(=O)OC	306315080	572620094	/nfs/dbraw/zinc/62/00/94/572620094.db2.gz	FRFKHKQADRDUGF-ZETCQYMHSA-N	0	0	185.248	0.168	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@H](F)CC	308080012	572620096	/nfs/dbraw/zinc/62/00/96/572620096.db2.gz	ICZVUXIEJKHWFJ-RQJHMYQMSA-N	0	0	176.187	0.825	10	30		ACEERN
COC(OC)(OC)/C(N)=C\C(C)=O	308079358	572620101	/nfs/dbraw/zinc/62/01/01/572620101.db2.gz	MQVUDOJGDUNOQE-FNORWQNLSA-N	0	0	189.211	0.011	10	30		ACEERN
Cn1nccc1-c1ccc(C#N)c(N)n1	236091971	572620108	/nfs/dbraw/zinc/62/01/08/572620108.db2.gz	HVXGJPNHLGEFPU-UHFFFAOYSA-N	0	0	199.217	0.936	10	30		ACEERN
Cn1cnc2c1[C@@H](C#N)CC2	28453268	572620235	/nfs/dbraw/zinc/62/02/35/572620235.db2.gz	IKWQTAUEKHMDBV-ZCFIWIBFSA-N	0	0	147.181	0.973	10	30		ACEERN
C#CCCNc1cc(OC)nc(N)n1	196654163	572620312	/nfs/dbraw/zinc/62/03/12/572620312.db2.gz	FFQPAGQUMFDPSH-UHFFFAOYSA-N	0	0	192.222	0.503	10	30		ACEERN
C=CCN1CCOC[C@]1(C)CO	306361947	572620369	/nfs/dbraw/zinc/62/03/69/572620369.db2.gz	QRHVSYVURPLBJW-VIFPVBQESA-N	0	0	171.240	0.256	10	30		ACEERN
N#Cc1ncnnc1C(F)(F)F	74309389	572620397	/nfs/dbraw/zinc/62/03/97/572620397.db2.gz	TVRWBVRPEJOYQA-UHFFFAOYSA-N	0	0	174.085	0.762	10	30		ACEERN
C#CC(=O)NC[C@H](O)C1CCCC1	306382505	572620414	/nfs/dbraw/zinc/62/04/14/572620414.db2.gz	ZROLLGFGNRIWIZ-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](NCC)c1cn(C)nn1	306365008	572620446	/nfs/dbraw/zinc/62/04/46/572620446.db2.gz	CJZOLDBTKHHRNF-ZETCQYMHSA-N	0	0	164.212	0.099	10	30		ACEERN
COC(=O)C(C)(C)C(=O)CC#N	238361661	572620458	/nfs/dbraw/zinc/62/04/58/572620458.db2.gz	YXLQURGSWZINFB-UHFFFAOYSA-N	0	0	169.180	0.668	10	30		ACEERN
C=C(C)[C@@H](NC)c1cnn(C)n1	306356162	572620473	/nfs/dbraw/zinc/62/04/73/572620473.db2.gz	WNTJCOZAYPSODE-MRVPVSSYSA-N	0	0	166.228	0.652	10	30		ACEERN
CCC[C@H](O)C#CC[NH+](C)C	196643880	572620622	/nfs/dbraw/zinc/62/06/22/572620622.db2.gz	UPXSSMIHGNKDJF-VIFPVBQESA-N	0	0	155.241	0.712	10	30		ACEERN
C=C[C@@H](O)C(=O)OC[C@H](F)CC	308080008	572620629	/nfs/dbraw/zinc/62/06/29/572620629.db2.gz	ICZVUXIEJKHWFJ-RNFRBKRXSA-N	0	0	176.187	0.825	10	30		ACEERN
CC(=O)N=C1C(=O)Oc2ccccc21	255993023	572620661	/nfs/dbraw/zinc/62/06/61/572620661.db2.gz	OSLWNKVXLRBPCJ-UHFFFAOYSA-N	0	0	189.170	0.941	10	30		ACEERN
C=CCOCCOC(=O)[C@H](C)O	308080043	572620686	/nfs/dbraw/zinc/62/06/86/572620686.db2.gz	IFDNQCGBLZZXRF-ZETCQYMHSA-N	0	0	174.196	0.113	10	30		ACEERN
CC#CC(=O)N1CC(C(F)F)C1	306303334	572620703	/nfs/dbraw/zinc/62/07/03/572620703.db2.gz	COONLGPTGHGRCB-UHFFFAOYSA-N	0	0	173.162	0.733	10	30		ACEERN
C=CCO[C@H]1[C@H](C)OC=C[C@H]1O	306361015	572620732	/nfs/dbraw/zinc/62/07/32/572620732.db2.gz	NUESUWXIXVZYEE-YIZRAAEISA-N	0	0	170.208	0.851	10	30		ACEERN
Cc1nc(C)n([C@@H](C)C#N)n1	47840607	572620743	/nfs/dbraw/zinc/62/07/43/572620743.db2.gz	CLVHAIVQGIAFBF-YFKPBYRVSA-N	0	0	150.185	0.980	10	30		ACEERN
C#CC(=O)N1CCC12CCOCC2	306353052	572620806	/nfs/dbraw/zinc/62/08/06/572620806.db2.gz	PUUUKYLPSQQPBN-UHFFFAOYSA-N	0	0	179.219	0.401	10	30		ACEERN
C=C(Cl)CN1C[C@@H](O)CO1	306359316	572620829	/nfs/dbraw/zinc/62/08/29/572620829.db2.gz	BKTAIASPCHEPBX-ZCFIWIBFSA-N	0	0	163.604	0.347	10	30		ACEERN
C=C[C@H]1CO[C@H](O)C[C@H]1CCO	306374863	572620834	/nfs/dbraw/zinc/62/08/34/572620834.db2.gz	RGBQUNHVYIYCJK-YIZRAAEISA-N	0	0	172.224	0.526	10	30		ACEERN
CC=CC(=O)C[C@H](N)C(=O)OC	238361953	572620872	/nfs/dbraw/zinc/62/08/72/572620872.db2.gz	VQBMLMGJPHJQHH-SDLBARTOSA-N	0	0	171.196	0.022	10	30		ACEERN
COC(=O)[C@H]1C(=O)CCC[C@H]1CC=O	238362545	572620882	/nfs/dbraw/zinc/62/08/82/572620882.db2.gz	LUIMLYXXYRRFJR-IONNQARKSA-N	0	0	198.218	0.734	10	30		ACEERN
O=CCCC(=O)Nn1cccc1	308079299	572620926	/nfs/dbraw/zinc/62/09/26/572620926.db2.gz	HVZPRJGBWLDZSL-UHFFFAOYSA-N	0	0	166.180	0.537	10	30		ACEERN
C#CCN(C)C(=O)[C@@]1(F)CCOC1	306337901	572620958	/nfs/dbraw/zinc/62/09/58/572620958.db2.gz	HWUQBIJUYYOXGK-SECBINFHSA-N	0	0	185.198	0.207	10	30		ACEERN
C[C@H]1CC=CC(=O)[C@@H]1O	196641151	572620990	/nfs/dbraw/zinc/62/09/90/572620990.db2.gz	SUFQOISOJLKGDB-CAHLUQPWSA-N	0	0	126.155	0.512	10	30		ACEERN
COC(=O)[C@@H]1[C@H](CCC=O)[C@@]1(C)C=O	238362582	572621007	/nfs/dbraw/zinc/62/10/07/572621007.db2.gz	AZXVKIDIMPJOHU-OYNCUSHFSA-N	0	0	198.218	0.590	10	30		ACEERN
Cn1nnc2c1[C@H](C#N)CC2	28453303	572621011	/nfs/dbraw/zinc/62/10/11/572621011.db2.gz	UXARLXPWJQBACV-YFKPBYRVSA-N	0	0	148.169	0.368	10	30		ACEERN
C=C[C@H](C)N1CC(OC)C1	306378816	572621065	/nfs/dbraw/zinc/62/10/65/572621065.db2.gz	NOLXNJFBCFTBRT-ZETCQYMHSA-N	0	0	141.214	0.892	10	30		ACEERN
N#CCn1cnc(-c2cn[nH]n2)c1	74309325	572621112	/nfs/dbraw/zinc/62/11/12/572621112.db2.gz	BVTCVFQNYVDPQQ-UHFFFAOYSA-N	0	0	174.167	0.192	10	30		ACEERN
CC(C)C(=O)NCCC#N	47846471	572621118	/nfs/dbraw/zinc/62/11/18/572621118.db2.gz	GQBQOWDTWMJFRV-UHFFFAOYSA-N	0	0	140.186	0.672	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1=CCCO1	306360688	572621122	/nfs/dbraw/zinc/62/11/22/572621122.db2.gz	MZSYCYYFZJXVLJ-MRVPVSSYSA-N	0	0	179.219	0.771	10	30		ACEERN
Cn1cnc2c1[C@H](C#N)CC2	28453265	572621145	/nfs/dbraw/zinc/62/11/45/572621145.db2.gz	IKWQTAUEKHMDBV-LURJTMIESA-N	0	0	147.181	0.973	10	30		ACEERN
C[C@@H]1CC=CC(=O)[C@H]1O	196641159	572621148	/nfs/dbraw/zinc/62/11/48/572621148.db2.gz	SUFQOISOJLKGDB-VDTYLAMSSA-N	0	0	126.155	0.512	10	30		ACEERN
C#CCONC(=O)c1cc(C)n[nH]1	306320227	572621189	/nfs/dbraw/zinc/62/11/89/572621189.db2.gz	BRRFELAXWGLFFA-UHFFFAOYSA-N	0	0	179.179	0.013	10	30		ACEERN
C=C(C)[C@@H]1CN2C(=O)OC[C@@H]2[C@@H]1O	306330102	572621215	/nfs/dbraw/zinc/62/12/15/572621215.db2.gz	BJRXWVMQGBXJNQ-XLPZGREQSA-N	0	0	183.207	0.374	10	30		ACEERN
N/C(=N/O)c1ccc2nccnc2c1	69977199	572621219	/nfs/dbraw/zinc/62/12/19/572621219.db2.gz	IESJQMJEUNBWKB-UHFFFAOYSA-N	0	0	188.190	0.724	10	30		ACEERN
C=CC[C@H]1[C@H](O)C(=O)OC[C@@H]1C=C	306302929	572621243	/nfs/dbraw/zinc/62/12/43/572621243.db2.gz	ARHNMAKZNUDOHC-YIZRAAEISA-N	0	0	182.219	0.899	10	30		ACEERN
Cn1cnc2c1[C@H](C#N)NC2	28453345	572621266	/nfs/dbraw/zinc/62/12/66/572621266.db2.gz	HJSYXOYYRIUUDL-YFKPBYRVSA-N	0	0	148.169	0.088	10	30		ACEERN
C#C[C@H](N[S@](=O)CC)C(C)C	307699381	572621278	/nfs/dbraw/zinc/62/12/78/572621278.db2.gz	KELBIXIAVIXVLT-GZMMTYOYSA-N	0	0	173.281	0.917	10	30		ACEERN
COC(=O)C(C)(C)CC[C@H](N)C#N	238362043	572621442	/nfs/dbraw/zinc/62/14/42/572621442.db2.gz	TWFZIBRLUOCLGO-ZETCQYMHSA-N	0	0	184.239	0.817	10	30		ACEERN
C#CCON[C@@H]1CSC[C@H]1C	307614672	572621485	/nfs/dbraw/zinc/62/14/85/572621485.db2.gz	LHFCVEBULYEPSR-HTQZYQBOSA-N	0	0	171.265	0.892	10	30		ACEERN
CC(=O)NC1=CCCC1=O	196646260	572621525	/nfs/dbraw/zinc/62/15/25/572621525.db2.gz	JQCWFCUINGOVDP-UHFFFAOYSA-N	0	0	139.154	0.369	10	30		ACEERN
Cc1cnnc2oc(CC#N)nc12	74309346	572621577	/nfs/dbraw/zinc/62/15/77/572621577.db2.gz	WRLVWSKNMCNCTM-UHFFFAOYSA-N	0	0	174.163	0.992	10	30		ACEERN
CC#C[C@@H](O)c1cnn(CC)c1	306347073	572621590	/nfs/dbraw/zinc/62/15/90/572621590.db2.gz	QIKOMRRUKATJLQ-SECBINFHSA-N	0	0	164.208	0.960	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CC[S@](=O)C1	306313145	572622214	/nfs/dbraw/zinc/62/22/14/572622214.db2.gz	LJRKQFGPWCMSHK-OQPBUACISA-N	0	0	199.275	0.037	10	30		ACEERN
Cc1[nH]c2c(=O)[nH]cnc2c1C#N	74309332	572621698	/nfs/dbraw/zinc/62/16/98/572621698.db2.gz	DPUXCCXSAVIHFM-UHFFFAOYSA-N	0	0	174.163	0.431	10	30		ACEERN
C=CCNC(=S)N(C)OC	306383256	572621699	/nfs/dbraw/zinc/62/16/99/572621699.db2.gz	BVEXTKBMVBNZBU-UHFFFAOYSA-N	0	0	160.242	0.540	10	30		ACEERN
C#CC(=O)N1CCC2(CCO2)CC1	306393042	572621742	/nfs/dbraw/zinc/62/17/42/572621742.db2.gz	CJMCDTXCPYYSSB-UHFFFAOYSA-N	0	0	179.219	0.401	10	30		ACEERN
NC(=O)N=CN1CCCCC1	255991579	572621746	/nfs/dbraw/zinc/62/17/46/572621746.db2.gz	OBMRPESPLIKGIL-UHFFFAOYSA-N	0	0	155.201	0.579	10	30		ACEERN
CC#C[C@H](O)C1CCOCC1	306325956	572621805	/nfs/dbraw/zinc/62/18/05/572621805.db2.gz	HVSVUGLXBMPXDQ-VIFPVBQESA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CC[C@H]2[C@H]1O	307605767	572621832	/nfs/dbraw/zinc/62/18/32/572621832.db2.gz	ZFPDQZUYELKXEE-IWSPIJDZSA-N	0	0	179.219	0.197	10	30		ACEERN
C#CCn1nc2c(cc1=O)CCC2	306334654	572621860	/nfs/dbraw/zinc/62/18/60/572621860.db2.gz	RWBWLMWLQIVSQH-UHFFFAOYSA-N	0	0	174.203	0.365	10	30		ACEERN
C=C[C@H](O)[C@H]1[C@H]2C=CC[C@H]2[C@H]1O	306382970	572622585	/nfs/dbraw/zinc/62/25/85/572622585.db2.gz	BOCULKKXEZMXOC-SQXHDICFSA-N	0	0	166.220	0.716	10	30		ACEERN
C#CCNCC(=O)C#Cc1ccccc1	306317705	572621893	/nfs/dbraw/zinc/62/18/93/572621893.db2.gz	GSVMURCHAVDQFW-UHFFFAOYSA-N	0	0	197.237	0.830	10	30		ACEERN
Cc1nc(C)n([C@H](C)C#N)n1	47840609	572622242	/nfs/dbraw/zinc/62/22/42/572622242.db2.gz	CLVHAIVQGIAFBF-RXMQYKEDSA-N	0	0	150.185	0.980	10	30		ACEERN
C#CC[C@@H](CC)Nc1ccc(=O)[nH]n1	306347102	572621994	/nfs/dbraw/zinc/62/19/94/572621994.db2.gz	QNKCFHVCNBCFEN-MRVPVSSYSA-N	0	0	191.234	0.984	10	30		ACEERN
C[C@@H](C(=O)NC1CC1)N(C)[C@H](C)C=O	714515675	572622007	/nfs/dbraw/zinc/62/20/07/572622007.db2.gz	YGTNSKGKBOKAHS-SFYZADRCSA-N	0	0	198.266	0.173	10	30		ACEERN
COC(=O)C#Cc1c(C)cnn1C	306369446	572622064	/nfs/dbraw/zinc/62/20/64/572622064.db2.gz	JVIHRKMWLDPHMH-UHFFFAOYSA-N	0	0	178.191	0.253	10	30		ACEERN
C#CCON=C1CCCCN1	306351450	572622116	/nfs/dbraw/zinc/62/21/16/572622116.db2.gz	XNXIOKAGAYUBPE-UHFFFAOYSA-N	0	0	152.197	0.723	10	30		ACEERN
C[C@@H]1CC=CC(=O)[C@@H]1O	196641142	572622202	/nfs/dbraw/zinc/62/22/02/572622202.db2.gz	SUFQOISOJLKGDB-IYSWYEEDSA-N	0	0	126.155	0.512	10	30		ACEERN
COS(=O)(=O)[C@@H](C=O)CC(C)C	238363124	572622262	/nfs/dbraw/zinc/62/22/62/572622262.db2.gz	MYZPXUMPZFASMW-SSDOTTSWSA-N	0	0	194.252	0.576	10	30		ACEERN
C=C[C@@]12CCO[C@@](C)(C[C@@H]1O)O2	306371248	572622266	/nfs/dbraw/zinc/62/22/66/572622266.db2.gz	CNZGUWMRXGJTTL-DJLDLDEBSA-N	0	0	170.208	0.829	10	30		ACEERN
C[C@@H](C=O)N(C)[C@H](C)C(=O)NC1CC1	714515674	572622272	/nfs/dbraw/zinc/62/22/72/572622272.db2.gz	YGTNSKGKBOKAHS-JGVFFNPUSA-N	0	0	198.266	0.173	10	30		ACEERN
COS(=O)(=O)[C@H](C=O)CC(C)C	238363092	572622329	/nfs/dbraw/zinc/62/23/29/572622329.db2.gz	MYZPXUMPZFASMW-ZETCQYMHSA-N	0	0	194.252	0.576	10	30		ACEERN
CC(Cc1cc(C)n[nH]1)=NN	255993688	572622359	/nfs/dbraw/zinc/62/23/59/572622359.db2.gz	OZMUAXPCVKEPBC-UHFFFAOYSA-N	0	0	152.201	0.595	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CC1(C)C	306337981	572622395	/nfs/dbraw/zinc/62/23/95/572622395.db2.gz	ILMRZFWEBTVQFL-ZETCQYMHSA-N	0	0	151.209	0.877	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)[C@@H](O)CO1	306362239	572622571	/nfs/dbraw/zinc/62/25/71/572622571.db2.gz	RVALRWYXNDMJOI-PRJMDXOYSA-N	0	0	158.197	0.073	10	30		ACEERN
C=C[C@@H](O)C(=O)OC[C@@H](F)CC	308080005	572622454	/nfs/dbraw/zinc/62/24/54/572622454.db2.gz	ICZVUXIEJKHWFJ-NKWVEPMBSA-N	0	0	176.187	0.825	10	30		ACEERN
C#CCN1CC(F)(F)C[C@H]1CO	306383529	572622476	/nfs/dbraw/zinc/62/24/76/572622476.db2.gz	CKJNXNCGWUVPFD-ZETCQYMHSA-N	0	0	175.178	0.322	10	30		ACEERN
C#CCCn1nnnc1C(C)C	306345504	572622487	/nfs/dbraw/zinc/62/24/87/572622487.db2.gz	DQZXADAPFQGJRZ-UHFFFAOYSA-N	0	0	164.212	0.820	10	30		ACEERN
COC[C@@H](C#Cc1ccccc1)NN	306379367	572622516	/nfs/dbraw/zinc/62/25/16/572622516.db2.gz	UNNVFXFNGWJFTM-LLVKDONJSA-N	0	0	190.246	0.516	10	30		ACEERN
C=CC[C@@H]1OC(=O)O[C@@H]1[C@@H](C)O	306395054	572622552	/nfs/dbraw/zinc/62/25/52/572622552.db2.gz	FRKOCVPHEQSNOR-DSYKOEDSSA-N	0	0	172.180	0.847	10	30		ACEERN
C[Si](C)(C)C#C[C@@]1(O)C=C[C@@H](O)C1	306399745	572622617	/nfs/dbraw/zinc/62/26/17/572622617.db2.gz	MIUWGRAPTIFGMW-ZJUUUORDSA-N	0	0	196.322	0.919	10	30		ACEERN
C#CCN(CCC)C(=S)NC	307642591	572622621	/nfs/dbraw/zinc/62/26/21/572622621.db2.gz	MCQXTDBGMWSSQM-UHFFFAOYSA-N	0	0	170.281	0.836	10	30		ACEERN
C#CCN(C)C(=O)c1cnco1	306395940	572622664	/nfs/dbraw/zinc/62/26/64/572622664.db2.gz	HBWIFKODEWDNPZ-UHFFFAOYSA-N	0	0	164.164	0.380	10	30		ACEERN
CCn1ncnc1C#C[C@](C)(O)CC	306380688	572622667	/nfs/dbraw/zinc/62/26/67/572622667.db2.gz	VOSZVUVCDXAWCV-SNVBAGLBSA-N	0	0	193.250	0.811	10	30		ACEERN
N#Cc1cnnc(-c2cnco2)n1	74309825	572622668	/nfs/dbraw/zinc/62/26/68/572622668.db2.gz	AYNPIUYOWDFABE-UHFFFAOYSA-N	0	0	173.135	0.398	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@H]1SC	306399560	572622953	/nfs/dbraw/zinc/62/29/53/572622953.db2.gz	NNAHFRWMJHONNT-HTQZYQBOSA-N	0	0	198.291	0.813	10	30		ACEERN
N#CCc1c[nH]c(-c2cn[nH]c2)n1	74309761	572622702	/nfs/dbraw/zinc/62/27/02/572622702.db2.gz	AKOMZRXMXWZZEF-UHFFFAOYSA-N	0	0	173.179	0.866	10	30		ACEERN
C#CCON[C@@H]1[C@H]2CCO[C@@H]2C1(C)C	306312974	572622732	/nfs/dbraw/zinc/62/27/32/572622732.db2.gz	WVYKPLDBWDCPDF-BBBLOLIVSA-N	0	0	195.262	0.954	10	30		ACEERN
C[Si](C)(C)C#C[C@]1(O)C=C[C@H](O)C1	306399744	572622760	/nfs/dbraw/zinc/62/27/60/572622760.db2.gz	MIUWGRAPTIFGMW-VHSXEESVSA-N	0	0	196.322	0.919	10	30		ACEERN
C#CCCC(=O)Nc1ccn(C)n1	306393047	572622776	/nfs/dbraw/zinc/62/27/76/572622776.db2.gz	CLZYWCYQTBHVID-UHFFFAOYSA-N	0	0	177.207	0.772	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H]1CC	306345383	572622780	/nfs/dbraw/zinc/62/27/80/572622780.db2.gz	PKEMMYPYJGWNFU-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CC[C@H](CC)Nc1ncnc(N)n1	306359728	572622797	/nfs/dbraw/zinc/62/27/97/572622797.db2.gz	DXBOQQOHVWMWLP-ZETCQYMHSA-N	0	0	191.238	0.668	10	30		ACEERN
N#CCc1c[nH]c(-c2c[nH]cn2)n1	74309764	572622806	/nfs/dbraw/zinc/62/28/06/572622806.db2.gz	VCHGLUYBUNKKMN-UHFFFAOYSA-N	0	0	173.179	0.866	10	30		ACEERN
C[C@@H](C#N)N1CCC(C(N)=O)CC1	47915550	572622870	/nfs/dbraw/zinc/62/28/70/572622870.db2.gz	FCAHYKFPQKLBNQ-ZETCQYMHSA-N	0	0	181.239	0.096	10	30		ACEERN
C#CCON[C@@H]1C[C@H](O)C1(C)C	306396571	572622899	/nfs/dbraw/zinc/62/28/99/572622899.db2.gz	IGFBZFNIRMXTGS-SFYZADRCSA-N	0	0	169.224	0.300	10	30		ACEERN
N#Cc1cnc(-c2ncc[nH]2)nc1	74310574	572623253	/nfs/dbraw/zinc/62/32/53/572623253.db2.gz	QWCVTTUPGONRFC-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
C#CCONC(=O)NC(C)(C)C	306315872	572622973	/nfs/dbraw/zinc/62/29/73/572622973.db2.gz	GYHFNDIYFFOJHN-UHFFFAOYSA-N	0	0	170.212	0.649	10	30		ACEERN
C=C[C@@H]1CCC[C@@H]2[C@@H]1C(=O)N(C)[C@@H]2O	306389487	572623008	/nfs/dbraw/zinc/62/30/08/572623008.db2.gz	XCLHYRADDDELCR-ZYUZMQFOSA-N	0	0	195.262	0.995	10	30		ACEERN
N#Cc1c[nH]c(-c2nccnn2)c1	74310572	572623042	/nfs/dbraw/zinc/62/30/42/572623042.db2.gz	CKEIOWHPMHFDFV-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
C#CC1=CC[N@+](C)([O-])CC1	306360856	572623067	/nfs/dbraw/zinc/62/30/67/572623067.db2.gz	NNNNNYZJOXKFQC-VIFPVBQESA-N	0	0	137.182	0.894	10	30		ACEERN
N#C[C@@H]1CNc2cccnc2O1	115450623	572623084	/nfs/dbraw/zinc/62/30/84/572623084.db2.gz	AUNFPTPEJMMBAT-ZCFIWIBFSA-N	0	0	161.164	0.778	10	30		ACEERN
COC(=O)C(C)(C)CC[C@@H](N)C#N	238362027	572623085	/nfs/dbraw/zinc/62/30/85/572623085.db2.gz	TWFZIBRLUOCLGO-SSDOTTSWSA-N	0	0	184.239	0.817	10	30		ACEERN
N#Cc1ncnnc1-c1cc[nH]c1	74310571	572623290	/nfs/dbraw/zinc/62/32/90/572623290.db2.gz	BKNHBDDUDBOWPW-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#Cc1ncnnc1-c1cc[nH]n1	74310207	572623323	/nfs/dbraw/zinc/62/33/23/572623323.db2.gz	SYCPMGZAGRYUHC-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
N#Cc1nc(-c2ccncn2)no1	74309828	572624957	/nfs/dbraw/zinc/62/49/57/572624957.db2.gz	GTZHKLBJQLKHLT-UHFFFAOYSA-N	0	0	173.135	0.398	10	30		ACEERN
N#Cc1cnnc(-c2c[nH]cn2)n1	74310205	572624960	/nfs/dbraw/zinc/62/49/60/572624960.db2.gz	IDWAXANLHUEJGX-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
C#CCC[C@]1(O)CO[C@@H](C)C1	401844177	572623469	/nfs/dbraw/zinc/62/34/69/572623469.db2.gz	TXNHFGHMAGTCHO-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C[C@@H]1O[C@@H]1C[C@@H]1OCCC[C@@H]1O	306469549	572623492	/nfs/dbraw/zinc/62/34/92/572623492.db2.gz	PBDABQWKWRBRNY-AATLWQCWSA-N	0	0	184.235	0.870	10	30		ACEERN
C=C[C@@]1(CO)C[C@H]1OCC	306467906	572623557	/nfs/dbraw/zinc/62/35/57/572623557.db2.gz	LRZJNJVEDXXBGP-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
N#C[C@H]1CNc2cccnc2O1	115450625	572623709	/nfs/dbraw/zinc/62/37/09/572623709.db2.gz	AUNFPTPEJMMBAT-LURJTMIESA-N	0	0	161.164	0.778	10	30		ACEERN
C=C[C@H]1[C@@H]2COC(=O)[C@@H]2C[C@H]1O	306454572	572623711	/nfs/dbraw/zinc/62/37/11/572623711.db2.gz	LZSPDDOANPCEKI-FKSUSPILSA-N	0	0	168.192	0.342	10	30		ACEERN
FC(F)CNN=C[C@H]1CCOC1	308078087	572623714	/nfs/dbraw/zinc/62/37/14/572623714.db2.gz	GYFRJACSSJNCJC-ZCFIWIBFSA-N	0	0	178.182	0.863	10	30		ACEERN
C#CCC[C@@]1(O)CO[C@@H](C)C1	401844178	572623723	/nfs/dbraw/zinc/62/37/23/572623723.db2.gz	TXNHFGHMAGTCHO-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
CC(CCn1cccn1)=NN	307850322	572623793	/nfs/dbraw/zinc/62/37/93/572623793.db2.gz	ASAWKHMAAQCGTL-UHFFFAOYSA-N	0	0	152.201	0.608	10	30		ACEERN
C=C(CN1CCOCC1)C(=O)OC	115476377	572623809	/nfs/dbraw/zinc/62/38/09/572623809.db2.gz	SYVLPTKBFVGYCM-UHFFFAOYSA-N	0	0	185.223	0.048	10	30		ACEERN
C#CCC[C@]1(O)CO[C@H](C)C1	401844180	572623810	/nfs/dbraw/zinc/62/38/10/572623810.db2.gz	TXNHFGHMAGTCHO-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](C)OC(C)=O	307653034	572623877	/nfs/dbraw/zinc/62/38/77/572623877.db2.gz	KTRRIKJZXZOBSM-SVRRBLITSA-N	0	0	158.197	0.875	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)[C@H](CO)O1	306411244	572623924	/nfs/dbraw/zinc/62/39/24/572623924.db2.gz	KEZISZWYZDIVKJ-PRJMDXOYSA-N	0	0	158.197	0.073	10	30		ACEERN
C=C1C[C@H](O)[C@H](O)C[C@@H]1C	306476333	572623984	/nfs/dbraw/zinc/62/39/84/572623984.db2.gz	VQVOTEXBQQAOHW-BIIVOSGPSA-N	0	0	142.198	0.694	10	30		ACEERN
C=C(C)[C@]12O[C@H]1CC[C@@H]2O	306445866	572627370	/nfs/dbraw/zinc/62/73/70/572627370.db2.gz	TZBXBCWTTXSTBA-BIIVOSGPSA-N	0	0	140.182	0.855	10	30		ACEERN
COC[C@H](C#Cc1ccccc1)NN	306379368	572624070	/nfs/dbraw/zinc/62/40/70/572624070.db2.gz	UNNVFXFNGWJFTM-NSHDSACASA-N	0	0	190.246	0.516	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CC[C@@H](F)[C@H]2C1	306434552	572627374	/nfs/dbraw/zinc/62/73/74/572627374.db2.gz	AAQUSLMSWLNQHA-XHNCKOQMSA-N	0	0	181.210	0.826	10	30		ACEERN
CC#CC(=O)NC[C@H](O)C(C)(C)C	306486290	572624083	/nfs/dbraw/zinc/62/40/83/572624083.db2.gz	IAVOHWKHZOISJO-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@H](CO)[C@H](O)C#C[Si](C)(C)C	306445375	572624110	/nfs/dbraw/zinc/62/41/10/572624110.db2.gz	SNAZIEYFDUWDQV-RKDXNWHRSA-N	0	0	186.327	0.857	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1ccc[nH]1	306433573	572624144	/nfs/dbraw/zinc/62/41/44/572624144.db2.gz	XDBLRBBEYDAYNY-QMMMGPOBSA-N	0	0	176.219	0.695	10	30		ACEERN
Cc1nc(CC#N)cc2nncn12	74309759	572624147	/nfs/dbraw/zinc/62/41/47/572624147.db2.gz	DLWVHVVZYQUYJS-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
C=CCC[C@@H](NN)c1cn(C)cn1	236096612	572624191	/nfs/dbraw/zinc/62/41/91/572624191.db2.gz	QSHKAYWGSGHVBU-MRVPVSSYSA-N	0	0	180.255	0.891	10	30		ACEERN
N#C[C@]1(NCCCO)CCCOC1	70015935	572624221	/nfs/dbraw/zinc/62/42/21/572624221.db2.gz	VAKPGNJQEYNRHI-SECBINFHSA-N	0	0	184.239	0.031	10	30		ACEERN
CC#C[C@H](O)c1cn(C)nc1C	306437666	572624231	/nfs/dbraw/zinc/62/42/31/572624231.db2.gz	MCAXDLFYLBGULG-VIFPVBQESA-N	0	0	164.208	0.785	10	30		ACEERN
C=CC[C@@H](NN)c1cn(C)cn1	236096550	572624245	/nfs/dbraw/zinc/62/42/45/572624245.db2.gz	LNPLCYYEXQONHW-SSDOTTSWSA-N	0	0	166.228	0.501	10	30		ACEERN
CC[C@@H](CC#N)N1C(=O)CCC1=O	47894476	572624268	/nfs/dbraw/zinc/62/42/68/572624268.db2.gz	LVVRVJRAWOPFLT-ZETCQYMHSA-N	0	0	180.207	0.828	10	30		ACEERN
N#Cc1cnnc(-c2cocn2)n1	74309827	572624298	/nfs/dbraw/zinc/62/42/98/572624298.db2.gz	ZWPGSOXITOPFQR-UHFFFAOYSA-N	0	0	173.135	0.398	10	30		ACEERN
Cc1nnc2cc(CC#N)ncn12	74309756	572624489	/nfs/dbraw/zinc/62/44/89/572624489.db2.gz	GHWMRDCATDDMNB-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
C#CCN1CCO[C@@H](C2CC2)C1	307658414	572624520	/nfs/dbraw/zinc/62/45/20/572624520.db2.gz	BCZLWWQIDKWHID-SNVBAGLBSA-N	0	0	165.236	0.730	10	30		ACEERN
N#Cc1c(N)ccc2c1OCC2=O	714113168	572624599	/nfs/dbraw/zinc/62/45/99/572624599.db2.gz	OYVYAIBHMITBLW-UHFFFAOYSA-N	0	0	174.159	0.716	10	30		ACEERN
COC(=O)[C@@H](N)CCC#CC(C)C	238362228	572624548	/nfs/dbraw/zinc/62/45/48/572624548.db2.gz	SHTGZEGRGFRTBZ-VIFPVBQESA-N	0	0	183.251	0.926	10	30		ACEERN
C[C@H](C#N)N1CCC(C(N)=O)CC1	47915553	572624659	/nfs/dbraw/zinc/62/46/59/572624659.db2.gz	FCAHYKFPQKLBNQ-SSDOTTSWSA-N	0	0	181.239	0.096	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@H]1C(N)=O	196854445	572627400	/nfs/dbraw/zinc/62/74/00/572627400.db2.gz	VCFOUBSACDLDHP-NTSWFWBYSA-N	0	0	171.196	0.178	10	30		ACEERN
C=C(C)C(=O)OC[C@@H](O)C[NH+](C)C	115669206	572627401	/nfs/dbraw/zinc/62/74/01/572627401.db2.gz	OBHBXMOWIKWQNI-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
Cn1nc(C(C)(C)C)cc1[C@H](O)C=O	115671051	572624732	/nfs/dbraw/zinc/62/47/32/572624732.db2.gz	LYZRAGKDQBWGDY-MRVPVSSYSA-N	0	0	196.250	0.950	10	30		ACEERN
N#Cc1ncnnc1-c1ccc[nH]1	74310569	572624740	/nfs/dbraw/zinc/62/47/40/572624740.db2.gz	IDWXYABJYDVHOB-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
C=CCON=C(N)[C@H]1CCCO1	308078041	572624763	/nfs/dbraw/zinc/62/47/63/572624763.db2.gz	GXBIRJJMVZBEJB-SSDOTTSWSA-N	0	0	170.212	0.640	10	30		ACEERN
N#CCc1ccn(-c2cc[nH]n2)n1	74309772	572624827	/nfs/dbraw/zinc/62/48/27/572624827.db2.gz	RULODIHXURNPLC-UHFFFAOYSA-N	0	0	173.179	0.661	10	30		ACEERN
Cc1n[nH]cc1-c1n[nH]cc1C#N	74309758	572624942	/nfs/dbraw/zinc/62/49/42/572624942.db2.gz	GOPAUVRXPDKFEP-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
N#CCc1c[nH]c(-c2cc[nH]n2)n1	74309763	572624914	/nfs/dbraw/zinc/62/49/14/572624914.db2.gz	PKWMCCJQUTTWOL-UHFFFAOYSA-N	0	0	173.179	0.866	10	30		ACEERN
C=CCON=C(N)[C@@H]1CCCO1	308078046	572624983	/nfs/dbraw/zinc/62/49/83/572624983.db2.gz	GXBIRJJMVZBEJB-ZETCQYMHSA-N	0	0	170.212	0.640	10	30		ACEERN
N#Cc1cnc(-c2cc[nH]n2)nc1	74310568	572625035	/nfs/dbraw/zinc/62/50/35/572625035.db2.gz	LMONVWSUZLTWDM-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
O=CCOc1cccc(CCO)c1	115648282	572625113	/nfs/dbraw/zinc/62/51/13/572625113.db2.gz	QYZKECQQRFAMKE-UHFFFAOYSA-N	0	0	180.203	0.799	10	30		ACEERN
C#CCCNC(=O)c1cnsn1	306422047	572627404	/nfs/dbraw/zinc/62/74/04/572627404.db2.gz	AJOCFCZQXJAXIR-UHFFFAOYSA-N	0	0	181.220	0.291	10	30		ACEERN
C#CCC[C@@H](NN)c1cn(C)cn1	236096566	572625141	/nfs/dbraw/zinc/62/51/41/572625141.db2.gz	XEQMANZLBLKJIV-MRVPVSSYSA-N	0	0	178.239	0.338	10	30		ACEERN
CC#CCNOC(C)C	306490319	572625180	/nfs/dbraw/zinc/62/51/80/572625180.db2.gz	MVHGUAYPKOFJBB-UHFFFAOYSA-N	0	0	127.187	0.939	10	30		ACEERN
C=C[C@@H](C)Sc1nc(N)nc(N)n1	306452539	572625215	/nfs/dbraw/zinc/62/52/15/572625215.db2.gz	HHKFUULMGHDMHZ-SCSAIBSYSA-N	0	0	197.267	0.703	10	30		ACEERN
C=C(C)COC(=O)C1COC1	307641527	572625261	/nfs/dbraw/zinc/62/52/61/572625261.db2.gz	JBPQRXXYPWZKDI-UHFFFAOYSA-N	0	0	156.181	0.752	10	30		ACEERN
Cn1nc(C(C)(C)C)cc1[C@@H](O)C=O	115671049	572625264	/nfs/dbraw/zinc/62/52/64/572625264.db2.gz	LYZRAGKDQBWGDY-QMMMGPOBSA-N	0	0	196.250	0.950	10	30		ACEERN
C[Si](C)(C)C#CCOC(=O)CO	196849983	572625340	/nfs/dbraw/zinc/62/53/40/572625340.db2.gz	LGLJGMRMFUUMJE-UHFFFAOYSA-N	0	0	186.283	0.403	10	30		ACEERN
CC[C@H](CC#N)N1C(=O)CCC1=O	47894478	572625343	/nfs/dbraw/zinc/62/53/43/572625343.db2.gz	LVVRVJRAWOPFLT-SSDOTTSWSA-N	0	0	180.207	0.828	10	30		ACEERN
C#CCNC(=S)N1CC[C@@H]1CC	306416855	572625349	/nfs/dbraw/zinc/62/53/49/572625349.db2.gz	SCPRIFCBJQDRBD-QMMMGPOBSA-N	0	0	182.292	0.978	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2[C@H](C1)OC(=O)[C@@H]2O	306474867	572625415	/nfs/dbraw/zinc/62/54/15/572625415.db2.gz	WWXYDTAYYNCTFG-LURQLKTLSA-N	0	0	182.219	0.875	10	30		ACEERN
O=C1C[C@H]2CCCCN2O1	196844615	572625550	/nfs/dbraw/zinc/62/55/50/572625550.db2.gz	ULXZETONOYBXFU-ZCFIWIBFSA-N	0	0	141.170	0.703	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N1CCC1	306442734	572625637	/nfs/dbraw/zinc/62/56/37/572625637.db2.gz	LFWSVANEVKQTOU-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
O=CCCC(=O)N[C@@H]1CCSC1	308078748	572627464	/nfs/dbraw/zinc/62/74/64/572627464.db2.gz	HKXINOWKKHBSQD-SSDOTTSWSA-N	0	0	187.264	0.587	10	30		ACEERN
C=C[C@@H](CO)Nc1ccnc(C)n1	306463424	572627479	/nfs/dbraw/zinc/62/74/79/572627479.db2.gz	HBUDYIUKZJVPEP-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
N#C[C@@]1(N2CCOCC2)CCCOC1	70017811	572625818	/nfs/dbraw/zinc/62/58/18/572625818.db2.gz	BHMQEEFKVKSYLO-JTQLQIEISA-N	0	0	196.250	0.391	10	30		ACEERN
C#CCCC[C@@H](NN)c1cn(C)cn1	236096630	572625876	/nfs/dbraw/zinc/62/58/76/572625876.db2.gz	XUXVPEGIWBJQCQ-SECBINFHSA-N	0	0	192.266	0.728	10	30		ACEERN
N#C[C@]1(N2CCOCC2)CCCOC1	70017813	572625893	/nfs/dbraw/zinc/62/58/93/572625893.db2.gz	BHMQEEFKVKSYLO-SNVBAGLBSA-N	0	0	196.250	0.391	10	30		ACEERN
C=CCON[C@@H]1CCO[C@@H]1C	307661467	572625936	/nfs/dbraw/zinc/62/59/36/572625936.db2.gz	VGQFXMKMBLGSBK-HTQZYQBOSA-N	0	0	157.213	0.871	10	30		ACEERN
C#CCCNc1cncc(C(N)=O)n1	306469567	572625948	/nfs/dbraw/zinc/62/59/48/572625948.db2.gz	PFBORSMJPATNBP-UHFFFAOYSA-N	0	0	190.206	0.011	10	30		ACEERN
FC(F)CNN=C[C@@H]1CCOC1	308078084	572625956	/nfs/dbraw/zinc/62/59/56/572625956.db2.gz	GYFRJACSSJNCJC-LURJTMIESA-N	0	0	178.182	0.863	10	30		ACEERN
C[C@@H]1CN(C(=O)CCS)CCO1	235268101	572625999	/nfs/dbraw/zinc/62/59/99/572625999.db2.gz	FRLBGNHKBIHEGP-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C[C@@H](O)C(=O)OCC#CC	307683727	572626022	/nfs/dbraw/zinc/62/60/22/572626022.db2.gz	HTPXWUNLAZYHQL-SSDOTTSWSA-N	0	0	154.165	0.100	10	30		ACEERN
C#CCOC(=O)[C@H](C)SC	306413445	572626027	/nfs/dbraw/zinc/62/60/27/572626027.db2.gz	NIHCIUXRAFQKRA-LURJTMIESA-N	0	0	158.222	0.914	10	30		ACEERN
COC(=O)C(C)(C)[C@@H](O)[C@]1(C)CO1	238365720	572626036	/nfs/dbraw/zinc/62/60/36/572626036.db2.gz	DBOJEFOIEZUMOA-MUWHJKNJSA-N	0	0	188.223	0.335	10	30		ACEERN
C=C(C)CNC(=O)C1=COCC1	306460473	572626094	/nfs/dbraw/zinc/62/60/94/572626094.db2.gz	CKVNDRSUVCLCKT-UHFFFAOYSA-N	0	0	167.208	0.983	10	30		ACEERN
C=CCON1CCC(=O)CC1=O	306486343	572626118	/nfs/dbraw/zinc/62/61/18/572626118.db2.gz	IIJUCFXHAUNGBY-UHFFFAOYSA-N	0	0	169.180	0.296	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)[C@H]2COC(=O)N12	307683206	572627454	/nfs/dbraw/zinc/62/74/54/572627454.db2.gz	TZFIFOBBKVSLOR-FSDSQADBSA-N	0	0	169.180	0.126	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1CCC(=O)O1	306463539	572626170	/nfs/dbraw/zinc/62/61/70/572626170.db2.gz	HIHOWMUOLXIPAK-ZETCQYMHSA-N	0	0	183.207	0.384	10	30		ACEERN
C=C[C@@H]1CN(C(=O)OC)CC[C@@H]1O	306460468	572626200	/nfs/dbraw/zinc/62/62/00/572626200.db2.gz	CEHYTZOJKJWXQN-SFYZADRCSA-N	0	0	185.223	0.622	10	30		ACEERN
C#C/C=C/C[C@@H]1O[C@H](CO)C[C@H]1O	307671628	572626335	/nfs/dbraw/zinc/62/63/35/572626335.db2.gz	XDRFGIPBVJRGQW-FPSIUDEGSA-N	0	0	182.219	0.077	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1CCC(=O)O1	306485591	572626329	/nfs/dbraw/zinc/62/63/29/572626329.db2.gz	NVWHCUSXQSAXIT-RNFRBKRXSA-N	0	0	183.207	0.383	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H]1OCC	306487665	572626435	/nfs/dbraw/zinc/62/64/35/572626435.db2.gz	UFXKESGMFMQGLK-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@H](O)C(C)(C)OC	196853294	572626466	/nfs/dbraw/zinc/62/64/66/572626466.db2.gz	GGZJNNUCHDCDEQ-LURJTMIESA-N	0	0	128.171	0.406	10	30		ACEERN
C#C[C@@H](C)NOC(C)C	306421002	572626505	/nfs/dbraw/zinc/62/65/05/572626505.db2.gz	YJAZHCWODHANOX-SSDOTTSWSA-N	0	0	127.187	0.938	10	30		ACEERN
O=C1C[C@@H]2CCCCN2O1	196844602	572626572	/nfs/dbraw/zinc/62/65/72/572626572.db2.gz	ULXZETONOYBXFU-LURJTMIESA-N	0	0	141.170	0.703	10	30		ACEERN
COC(=O)C(C)(C)[C@H](O)[C@]1(C)CO1	238366150	572626586	/nfs/dbraw/zinc/62/65/86/572626586.db2.gz	DBOJEFOIEZUMOA-RCOVLWMOSA-N	0	0	188.223	0.335	10	30		ACEERN
C=CC[C@@H]1OC[C@H](O)[C@H]1C	306476369	572626678	/nfs/dbraw/zinc/62/66/78/572626678.db2.gz	WEXRRPPPRZTPAC-CSMHCCOUSA-N	0	0	142.198	0.958	10	30		ACEERN
C=C[C@H](C)CN(C)S(C)(=O)=O	307607839	572626709	/nfs/dbraw/zinc/62/67/09/572626709.db2.gz	BWKCXYWWUPPBTA-ZETCQYMHSA-N	0	0	177.269	0.700	10	30		ACEERN
COC(C)=Nc1[nH]cnc1C#N	256001715	572626748	/nfs/dbraw/zinc/62/67/48/572626748.db2.gz	SLTZRPWSNZDEAE-UHFFFAOYSA-N	0	0	164.168	0.978	10	30		ACEERN
C#CCCCN[C@@H]1CCOC1=O	308078714	572627494	/nfs/dbraw/zinc/62/74/94/572627494.db2.gz	HIFXQVVMZFXPAB-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
CC#CCn1c(C2CC2)noc1=O	306493894	572626782	/nfs/dbraw/zinc/62/67/82/572626782.db2.gz	SSTYOZPTZQDYRJ-UHFFFAOYSA-N	0	0	178.191	0.737	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@@H]1C(N)=O	196854464	572626795	/nfs/dbraw/zinc/62/67/95/572626795.db2.gz	VCFOUBSACDLDHP-WDSKDSINSA-N	0	0	171.196	0.178	10	30		ACEERN
C#CCC[NH2+][C@H]1CCn2ccnc21	307620861	572626809	/nfs/dbraw/zinc/62/68/09/572626809.db2.gz	FWGLETSPOXPENE-VIFPVBQESA-N	0	0	175.235	0.941	10	30		ACEERN
C=C(C)[C@@H]1C[C@@H](O)CO1	306486033	572626868	/nfs/dbraw/zinc/62/68/68/572626868.db2.gz	WJYGDXHXZGRMKN-RQJHMYQMSA-N	0	0	128.171	0.712	10	30		ACEERN
CC[C@]1(C)OC(=N)C=C1NCCCO	256002286	572626960	/nfs/dbraw/zinc/62/69/60/572626960.db2.gz	SSQPWVUPDKSZNS-UVIKPUKZSA-N	0	0	198.266	0.809	10	30		ACEERN
C=CCC(CO)(CO)[C@H](C)OC	238366341	572627014	/nfs/dbraw/zinc/62/70/14/572627014.db2.gz	KGDURJCWHTUSOG-QMMMGPOBSA-N	0	0	174.240	0.568	10	30		ACEERN
Cn1cncc1[C@@H](C#N)OCCCO	236097587	572627171	/nfs/dbraw/zinc/62/71/71/572627171.db2.gz	PIUWXNZHMUCAKM-SECBINFHSA-N	0	0	195.222	0.384	10	30		ACEERN
C=C[C@@H]1O[C@@H]1C[C@@H]1OCCC[C@H]1O	306469552	572627184	/nfs/dbraw/zinc/62/71/84/572627184.db2.gz	PBDABQWKWRBRNY-XFWSIPNHSA-N	0	0	184.235	0.870	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H]1OCC	306487655	572627238	/nfs/dbraw/zinc/62/72/38/572627238.db2.gz	UFXKESGMFMQGLK-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CC1(C)NC(=O)CSC1=NO	256003583	572627251	/nfs/dbraw/zinc/62/72/51/572627251.db2.gz	UBMLGUIMFYLAMN-UHFFFAOYSA-N	0	0	174.225	0.416	10	30		ACEERN
CCOC(=O)[C@H](O)CCC#N	115686833	572627253	/nfs/dbraw/zinc/62/72/53/572627253.db2.gz	DEWZMHYWXBSUHM-ZCFIWIBFSA-N	0	0	157.169	0.214	10	30		ACEERN
C#CCONC(=O)c1csc(N)n1	307613055	572627297	/nfs/dbraw/zinc/62/72/97/572627297.db2.gz	JFELBWYKLQUZRJ-UHFFFAOYSA-N	0	0	197.219	0.020	10	30		ACEERN
CNC(=O)C#C[Si](C)(C)C	196856054	572627538	/nfs/dbraw/zinc/62/75/38/572627538.db2.gz	PIHSBMQEDNZLOM-UHFFFAOYSA-N	0	0	155.273	0.613	10	30		ACEERN
C=CCO[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1	306448557	572628276	/nfs/dbraw/zinc/62/82/76/572628276.db2.gz	WAQFMRGDUYKJDS-XGEHTFHBSA-N	0	0	188.223	0.046	10	30		ACEERN
C#CC(=O)N1CCC(CCO)CC1	307628093	572627599	/nfs/dbraw/zinc/62/75/99/572627599.db2.gz	VYFOMJBYMFNPAP-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@@H]1C(N)=O	196854453	572627601	/nfs/dbraw/zinc/62/76/01/572627601.db2.gz	VCFOUBSACDLDHP-RITPCOANSA-N	0	0	171.196	0.178	10	30		ACEERN
C#CCOC(=O)N[C@@H]1C[C@H](O)C1(C)C	307528406	572627717	/nfs/dbraw/zinc/62/77/17/572627717.db2.gz	GSGAVZXDLTZBRP-SFYZADRCSA-N	0	0	197.234	0.505	10	30		ACEERN
CCOC(=O)O/N=C/C(C)=O	307850567	572627729	/nfs/dbraw/zinc/62/77/29/572627729.db2.gz	AYCFFYAILUPPGG-QPJJXVBHSA-N	0	0	159.141	0.734	10	30		ACEERN
CN1CCN(C)C(C)(C)C1=NO	256001975	572627733	/nfs/dbraw/zinc/62/77/33/572627733.db2.gz	SPIQDTWYECADJS-UHFFFAOYSA-N	0	0	171.244	0.430	10	30		ACEERN
CC#CCNCc1n[nH]cc1C	306447908	572627843	/nfs/dbraw/zinc/62/78/43/572627843.db2.gz	GLBRIILEYDKJIJ-UHFFFAOYSA-N	0	0	163.224	0.831	10	30		ACEERN
N#CCOC(=O)Cc1cncs1	308078742	572628330	/nfs/dbraw/zinc/62/83/30/572628330.db2.gz	HKDUJFCWVRJZHT-UHFFFAOYSA-N	0	0	182.204	0.752	10	30		ACEERN
C=C(C)C(=O)OC[C@H](O)C[NH+](C)C	115669205	572627898	/nfs/dbraw/zinc/62/78/98/572627898.db2.gz	OBHBXMOWIKWQNI-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@@H](O)[C@@H]2CC=C[C@@H]21	307666027	572627918	/nfs/dbraw/zinc/62/79/18/572627918.db2.gz	BOCULKKXEZMXOC-LRPJSKTQSA-N	0	0	166.220	0.716	10	30		ACEERN
C#CCO[C@@H](C)COC	115607147	572627920	/nfs/dbraw/zinc/62/79/20/572627920.db2.gz	SYSXVTCJEYSZDK-ZETCQYMHSA-N	0	0	128.171	0.671	10	30		ACEERN
N#CCNCCCn1ccnc1	308078530	572627951	/nfs/dbraw/zinc/62/79/51/572627951.db2.gz	HDTFNBFLULWADF-UHFFFAOYSA-N	0	0	164.212	0.386	10	30		ACEERN
COCCNC(=O)CCCS	307850645	572627961	/nfs/dbraw/zinc/62/79/61/572627961.db2.gz	AWSOIOZWGYFJMJ-UHFFFAOYSA-N	0	0	177.269	0.459	10	30		ACEERN
C#CCON[C@H]1CCO[C@H](C)C1	306473743	572627969	/nfs/dbraw/zinc/62/79/69/572627969.db2.gz	DVWLWCAUMLIBRT-BDAKNGLRSA-N	0	0	169.224	0.708	10	30		ACEERN
C#CCCCN[C@H]1CCOC1=O	308078718	572628073	/nfs/dbraw/zinc/62/80/73/572628073.db2.gz	HIFXQVVMZFXPAB-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
CO[C@H]1CCN(/C(=N/C#N)SC)C1	234777089	572628086	/nfs/dbraw/zinc/62/80/86/572628086.db2.gz	ILEHHGTXNRBJOA-SGXDDJEGSA-N	0	0	199.279	0.907	10	30		ACEERN
C=CCN1C[C@@H](C)[NH2+]C[C@@H]1CC(=O)[O-]	251753553	572628087	/nfs/dbraw/zinc/62/80/87/572628087.db2.gz	SOAPRJVLFWIRIE-BDAKNGLRSA-N	0	0	198.266	0.309	10	30		ACEERN
O=C(CSCc1ncc[nH]1)NO	308078964	572628139	/nfs/dbraw/zinc/62/81/39/572628139.db2.gz	HPVXFPAONWQOCF-UHFFFAOYSA-N	0	0	187.224	0.148	10	30		ACEERN
C#CCC(CC#C)C(=O)NO	306471008	572628151	/nfs/dbraw/zinc/62/81/51/572628151.db2.gz	YNJUUYPYTCTDQX-UHFFFAOYSA-N	0	0	151.165	0.155	10	30		ACEERN
C=CCO[C@H]1CCN(C(N)=O)C1	308078788	572628239	/nfs/dbraw/zinc/62/82/39/572628239.db2.gz	HLYMAJKYTZKCPZ-ZETCQYMHSA-N	0	0	170.212	0.342	10	30		ACEERN
C=C(C(=O)OC)[C@@H](C)NC(C)=O	196858042	572628247	/nfs/dbraw/zinc/62/82/47/572628247.db2.gz	LCTQKJKZQZEJHK-ZCFIWIBFSA-N	0	0	171.196	0.240	10	30		ACEERN
C=C1c2c(ccoc2=O)[C@@H](O)[C@H]1O	306455875	572628312	/nfs/dbraw/zinc/62/83/12/572628312.db2.gz	PZYMEYJRNPDUDT-JGVFFNPUSA-N	0	0	180.159	0.061	10	30		ACEERN
C=C(C)[C@H](C)[C@H](O)CO	306483422	572630604	/nfs/dbraw/zinc/63/06/04/572630604.db2.gz	ONWIYMNARYAHIU-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
C#CCCN1CC(OC)C1	306458952	572629113	/nfs/dbraw/zinc/62/91/13/572629113.db2.gz	CXGQLCBWRMFPEE-UHFFFAOYSA-N	0	0	139.198	0.340	10	30		ACEERN
COC(=O)C1CCN([C@@H](C)C#N)CC1	47916525	572629504	/nfs/dbraw/zinc/62/95/04/572629504.db2.gz	LPCLEFZXJMFGLJ-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CC[C@@H]1[C@@H]2CO[C@H](O)[C@@H]21	306472453	572628638	/nfs/dbraw/zinc/62/86/38/572628638.db2.gz	DHJFGJSGQOSAJF-CWKFCGSDSA-N	0	0	140.182	0.773	10	30		ACEERN
C=CCN1C[C@H](C)[NH2+]C[C@@H]1CC(=O)[O-]	251753556	572628646	/nfs/dbraw/zinc/62/86/46/572628646.db2.gz	SOAPRJVLFWIRIE-IUCAKERBSA-N	0	0	198.266	0.309	10	30		ACEERN
C#CCOn1ccc2c1CCC[C@@H]2O	306439069	572628660	/nfs/dbraw/zinc/62/86/60/572628660.db2.gz	NOTNVHQSEQCKOO-NSHDSACASA-N	0	0	191.230	0.920	10	30		ACEERN
C=CCNC(=O)c1nnsc1N	307696621	572628730	/nfs/dbraw/zinc/62/87/30/572628730.db2.gz	KTGUTSKFHHGYQQ-UHFFFAOYSA-N	0	0	184.224	0.036	10	30		ACEERN
C=CCC[C@H](NN)c1cn(C)cn1	236097252	572628740	/nfs/dbraw/zinc/62/87/40/572628740.db2.gz	QSHKAYWGSGHVBU-QMMMGPOBSA-N	0	0	180.255	0.891	10	30		ACEERN
C=CC[C@@H](NN)C1=COCC1	307613206	572637828	/nfs/dbraw/zinc/63/78/28/572637828.db2.gz	LNGZKRLPLQLCMA-MRVPVSSYSA-N	0	0	154.213	0.699	10	30		ACEERN
C=C[C@@H](OC(C)=O)[C@@H](C)O	306418614	572629059	/nfs/dbraw/zinc/62/90/59/572629059.db2.gz	VHZFKYLVRIJSEO-IYSWYEEDSA-N	0	0	144.170	0.485	10	30		ACEERN
C=C[C@@H]1CC[C@H]2[C@H](O)C(=O)O[C@@H]2C1	306474864	572629078	/nfs/dbraw/zinc/62/90/78/572629078.db2.gz	WWXYDTAYYNCTFG-BGZDPUMWSA-N	0	0	182.219	0.875	10	30		ACEERN
C#CCCN1CC[S@@](=O)C[C@H]1C	306400856	572629106	/nfs/dbraw/zinc/62/91/06/572629106.db2.gz	NWLWAHQZVDEZBI-BXKDBHETSA-N	0	0	185.292	0.463	10	30		ACEERN
C#CCC1(OC(=O)CO)CCC1	308078918	572629122	/nfs/dbraw/zinc/62/91/22/572629122.db2.gz	HOTNWSZGXBFWEC-UHFFFAOYSA-N	0	0	168.192	0.468	10	30		ACEERN
C=C1C[C@H](O)O[C@@H](C)[C@H]1OC(C)=O	306447790	572629133	/nfs/dbraw/zinc/62/91/33/572629133.db2.gz	UXRROPDNXRMNTP-ZQARSLAVSA-N	0	0	186.207	0.602	10	30		ACEERN
C#CCCN1CC[S@@](=O)C[C@@H]1C	306400859	572629191	/nfs/dbraw/zinc/62/91/91/572629191.db2.gz	NWLWAHQZVDEZBI-JOYOIKCWSA-N	0	0	185.292	0.463	10	30		ACEERN
C=C[C@@H]1CC[C@@](C)(O)[C@@H](CO)O1	306454099	572629218	/nfs/dbraw/zinc/62/92/18/572629218.db2.gz	YGINGAXPUPJIFF-IWSPIJDZSA-N	0	0	172.224	0.463	10	30		ACEERN
C=C[C@H](C)[C@]1(C)[C@H](C)O[C@@H](O)[C@H]1O	306489258	572629280	/nfs/dbraw/zinc/62/92/80/572629280.db2.gz	WIAKMOUZQJXDIP-SRQGCSHVSA-N	0	0	186.251	0.913	10	30		ACEERN
C=CCCNc1nnc(SC)nn1	238366523	572629344	/nfs/dbraw/zinc/62/93/44/572629344.db2.gz	VLGHGGSDVXBYOO-UHFFFAOYSA-N	0	0	197.267	0.977	10	30		ACEERN
C#CCCC[C@H](NN)c1cn(C)cn1	236097268	572629365	/nfs/dbraw/zinc/62/93/65/572629365.db2.gz	XUXVPEGIWBJQCQ-VIFPVBQESA-N	0	0	192.266	0.728	10	30		ACEERN
C=CC[C@H](NN)c1cn(C)cn1	236097201	572629421	/nfs/dbraw/zinc/62/94/21/572629421.db2.gz	LNPLCYYEXQONHW-ZETCQYMHSA-N	0	0	166.228	0.501	10	30		ACEERN
C#CCO[C@H](C)COC	115607146	572629597	/nfs/dbraw/zinc/62/95/97/572629597.db2.gz	SYSXVTCJEYSZDK-SSDOTTSWSA-N	0	0	128.171	0.671	10	30		ACEERN
C#CCC(C=O)(CC#C)C(=O)OC	238367134	572629683	/nfs/dbraw/zinc/62/96/83/572629683.db2.gz	VLDDRPKMSFENCG-UHFFFAOYSA-N	0	0	178.187	0.391	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CC[C@@H]2C[C@@H]21	306438770	572629692	/nfs/dbraw/zinc/62/96/92/572629692.db2.gz	IQTFWIDQWNSMIE-KHQFGBGNSA-N	0	0	179.219	0.463	10	30		ACEERN
CCOC(=O)[C@@H](O)CCC#N	115686832	572629693	/nfs/dbraw/zinc/62/96/93/572629693.db2.gz	DEWZMHYWXBSUHM-LURJTMIESA-N	0	0	157.169	0.214	10	30		ACEERN
C=C1c2c(ccoc2=O)[C@H](O)[C@H]1O	306455877	572629715	/nfs/dbraw/zinc/62/97/15/572629715.db2.gz	PZYMEYJRNPDUDT-YUMQZZPRSA-N	0	0	180.159	0.061	10	30		ACEERN
C#CCCNc1nnc(C(=O)OC)o1	238366784	572629724	/nfs/dbraw/zinc/62/97/24/572629724.db2.gz	SZYBRNBHXXHBLO-UHFFFAOYSA-N	0	0	195.178	0.291	10	30		ACEERN
CC#CCCNC(=O)c1cc(N)on1	306408730	572629800	/nfs/dbraw/zinc/62/98/00/572629800.db2.gz	JCINUCMGPABIRT-UHFFFAOYSA-N	0	0	193.206	0.400	10	30		ACEERN
C#CCC(CC#C)(C(=O)OC)[C@@H](C)O	238367153	572629837	/nfs/dbraw/zinc/62/98/37/572629837.db2.gz	UFRZFBSGFSGREX-SECBINFHSA-N	0	0	194.230	0.573	10	30		ACEERN
C#CCCOC(=O)C1CC1	306447698	572629848	/nfs/dbraw/zinc/62/98/48/572629848.db2.gz	UOXDPZMGJBSFDU-UHFFFAOYSA-N	0	0	138.166	0.963	10	30		ACEERN
C=C[C@@H]1O[C@@H]2CCCO[C@@H]2C[C@H]1O	306434901	572629859	/nfs/dbraw/zinc/62/98/59/572629859.db2.gz	DEOYCJOWQNGDLQ-UTINFBMNSA-N	0	0	184.235	0.870	10	30		ACEERN
Cc1nonc1-c1noc(C#N)n1	74307804	572629890	/nfs/dbraw/zinc/62/98/90/572629890.db2.gz	YDLZQFWQWLYCMH-UHFFFAOYSA-N	0	0	177.123	0.300	10	30		ACEERN
C#CCNC(=S)N(C)CC=C	307695376	572629906	/nfs/dbraw/zinc/62/99/06/572629906.db2.gz	BPTWWIRVBIBCSZ-UHFFFAOYSA-N	0	0	168.265	0.612	10	30		ACEERN
C[C@@H]1C[C@@H]1N1C[C@H](C#N)CC1=O	70051679	572629919	/nfs/dbraw/zinc/62/99/19/572629919.db2.gz	XLNOSZBQBTZQHX-CSMHCCOUSA-N	0	0	164.208	0.767	10	30		ACEERN
Cc1oncc1-c1noc(C#N)n1	74308435	572629956	/nfs/dbraw/zinc/62/99/56/572629956.db2.gz	HYWDPLUGUFHVOU-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C=C(C)C[C@@H](O)CC(=O)OC	238367263	572629998	/nfs/dbraw/zinc/62/99/98/572629998.db2.gz	FPBSZGCZJJUFDO-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C#C[C@H](NN)c1ccc(OC)nc1	306489808	572630003	/nfs/dbraw/zinc/63/00/03/572630003.db2.gz	XORZFMOGCBLXRK-QMMMGPOBSA-N	0	0	177.207	0.228	10	30		ACEERN
COC(=O)C[C@H](N)c1occc1C#N	238365250	572630018	/nfs/dbraw/zinc/63/00/18/572630018.db2.gz	KXNXKOFQFQVGAJ-ZETCQYMHSA-N	0	0	194.190	0.714	10	30		ACEERN
C#CCON=c1cc[nH]cc1[N+](=O)[O-]	306470669	572630051	/nfs/dbraw/zinc/63/00/51/572630051.db2.gz	QYHORMVMOPNPAD-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
C=C[C@H](C)[C@H](CO)[C@H](C)O	306438769	572630257	/nfs/dbraw/zinc/63/02/57/572630257.db2.gz	GMYRBJWMVTZXPH-FXQIFTODSA-N	0	0	144.214	0.798	10	30		ACEERN
CC#CCOC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306494696	572630263	/nfs/dbraw/zinc/63/02/63/572630263.db2.gz	PMPZIXCCUNCXDU-YIZRAAEISA-N	0	0	180.203	0.588	10	30		ACEERN
C[C@@H](C#N)Cn1cnnc1	47979244	572630287	/nfs/dbraw/zinc/63/02/87/572630287.db2.gz	VEPSWCWGFHMXOO-LURJTMIESA-N	0	0	136.158	0.438	10	30		ACEERN
CC#CCC[C@@H](O)CC(=O)OC	238367308	572630315	/nfs/dbraw/zinc/63/03/15/572630315.db2.gz	JVYROQRNFKCKQF-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
C=C[C@]1(CO)C[C@@H]1OCC	306467904	572630431	/nfs/dbraw/zinc/63/04/31/572630431.db2.gz	LRZJNJVEDXXBGP-JGVFFNPUSA-N	0	0	142.198	0.960	10	30		ACEERN
C=C[C@@H](C)ON1CCC(=O)CC1=O	307694104	572630468	/nfs/dbraw/zinc/63/04/68/572630468.db2.gz	ZGKLTNLMHIKBSG-SSDOTTSWSA-N	0	0	183.207	0.684	10	30		ACEERN
CCN1CC[C@@H](C)NC(=O)[C@H]1CC#N	250358483	572630489	/nfs/dbraw/zinc/63/04/89/572630489.db2.gz	SRTQXHFBLOAADI-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(CN1CCO[C@H](C)C1)OC	306491364	572630491	/nfs/dbraw/zinc/63/04/91/572630491.db2.gz	LLFGWCGEKBTWGT-SECBINFHSA-N	0	0	171.240	0.867	10	30		ACEERN
C#C[C@H](C)[N@H+](C)C[C@@H]1CNC(=O)O1	307690618	572630507	/nfs/dbraw/zinc/63/05/07/572630507.db2.gz	OZAITZREVZKWMV-YUMQZZPRSA-N	0	0	182.223	0.048	10	30		ACEERN
C[C@@H](C#N)[C@@H]1NCCc2nc[nH]c21	74307939	572630517	/nfs/dbraw/zinc/63/05/17/572630517.db2.gz	LUTUBWRHQMODDP-XPUUQOCRSA-N	0	0	176.223	0.756	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1CCCOC1	306436800	572630546	/nfs/dbraw/zinc/63/05/46/572630546.db2.gz	GTGKYPIASMDTGD-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C=C[C@H](C)OC(=O)CC1OCCO1	307673220	572630549	/nfs/dbraw/zinc/63/05/49/572630549.db2.gz	CZBUYOSFPKRBOS-ZETCQYMHSA-N	0	0	186.207	0.867	10	30		ACEERN
C#CCn1cnc2c(c1=O)CCCN2	306471878	572631858	/nfs/dbraw/zinc/63/18/58/572631858.db2.gz	SCXLDGMAIKCUBI-UHFFFAOYSA-N	0	0	189.218	0.235	10	30		ACEERN
C=CCC(=O)N[C@H](C)[C@H](C)O	307657011	572631716	/nfs/dbraw/zinc/63/17/16/572631716.db2.gz	RNXBUDZDPFJDSE-RQJHMYQMSA-N	0	0	157.213	0.448	10	30		ACEERN
COC(=O)C[C@H](N)c1cocc1C#N	238364560	572630404	/nfs/dbraw/zinc/63/04/04/572630404.db2.gz	LYUMZZMWZDPRBF-QMMMGPOBSA-N	0	0	194.190	0.714	10	30		ACEERN
COCC#CCn1ccc(C)n1	306440429	572630420	/nfs/dbraw/zinc/63/04/20/572630420.db2.gz	NQBOPVOAOCBGRH-UHFFFAOYSA-N	0	0	164.208	0.841	10	30		ACEERN
C[C@H](C#N)[C@@H]1NCCc2nc[nH]c21	74307942	572630619	/nfs/dbraw/zinc/63/06/19/572630619.db2.gz	LUTUBWRHQMODDP-SVRRBLITSA-N	0	0	176.223	0.756	10	30		ACEERN
N#C[C@H]1CC(=O)N(CC(F)(F)F)C1	70051566	572630636	/nfs/dbraw/zinc/63/06/36/572630636.db2.gz	QUUXVBVERHSOSV-RXMQYKEDSA-N	0	0	192.140	0.921	10	30		ACEERN
C[C@H](C#N)Cn1cnnc1	47979242	572630677	/nfs/dbraw/zinc/63/06/77/572630677.db2.gz	VEPSWCWGFHMXOO-ZCFIWIBFSA-N	0	0	136.158	0.438	10	30		ACEERN
C[C@@H](C#N)[C@H]1NCCc2nc[nH]c21	74307936	572630707	/nfs/dbraw/zinc/63/07/07/572630707.db2.gz	LUTUBWRHQMODDP-POYBYMJQSA-N	0	0	176.223	0.756	10	30		ACEERN
C=CC[C@@H](CO)n1cnnc1	307638460	572630728	/nfs/dbraw/zinc/63/07/28/572630728.db2.gz	AMHXWHUQGYEPBA-ZETCQYMHSA-N	0	0	153.185	0.388	10	30		ACEERN
C=C1C[C@H](O)O[C@H](C)[C@H]1OC(C)=O	306447789	572630751	/nfs/dbraw/zinc/63/07/51/572630751.db2.gz	UXRROPDNXRMNTP-VDAHYXPESA-N	0	0	186.207	0.602	10	30		ACEERN
O=C[C@H](O)c1c[nH]c2ncccc12	74308333	572630774	/nfs/dbraw/zinc/63/07/74/572630774.db2.gz	QIWJDEAFRYSZBD-QMMMGPOBSA-N	0	0	176.175	0.795	10	30		ACEERN
C=CCC(CC=C)(C(N)=O)C(=O)OC	238367260	572630778	/nfs/dbraw/zinc/63/07/78/572630778.db2.gz	ATWFIRLMCQSERW-UHFFFAOYSA-N	0	0	197.234	0.783	10	30		ACEERN
C=C[C@@H](C)NS(=O)(=O)C(F)F	307620298	572630858	/nfs/dbraw/zinc/63/08/58/572630858.db2.gz	IOHCFLBOFGRUKJ-SCSAIBSYSA-N	0	0	185.195	0.703	10	30		ACEERN
CC#CCNC(=O)[C@H](N)c1ccco1	306402224	572630868	/nfs/dbraw/zinc/63/08/68/572630868.db2.gz	QGVALSJTPGERHG-SECBINFHSA-N	0	0	192.218	0.419	10	30		ACEERN
N#CCc1nc(-c2ncco2)no1	74308425	572630907	/nfs/dbraw/zinc/63/09/07/572630907.db2.gz	ACHDACGTMXZDBZ-UHFFFAOYSA-N	0	0	176.135	0.791	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCC[C@@H]1O	306437955	572630945	/nfs/dbraw/zinc/63/09/45/572630945.db2.gz	HSLZRAWBWZHQES-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C(Cl)Cn1cnnc1[N+](=O)[O-]	306479453	572630958	/nfs/dbraw/zinc/63/09/58/572630958.db2.gz	MJYNVQOFQAINOG-UHFFFAOYSA-N	0	0	188.574	0.939	10	30		ACEERN
CN[C@@H](C#N)CNC(=O)OC(C)(C)C	207685978	572630965	/nfs/dbraw/zinc/63/09/65/572630965.db2.gz	VMXFESDAYGSOJJ-ZETCQYMHSA-N	0	0	199.254	0.623	10	30		ACEERN
Cn1cc2c(n1)CCN[C@@H]2CC#N	74307928	572631008	/nfs/dbraw/zinc/63/10/08/572631008.db2.gz	SBEXTIRMIKYZIO-MRVPVSSYSA-N	0	0	176.223	0.521	10	30		ACEERN
C=C(Cl)CS(=O)(=O)NC1CC1	307683583	572631024	/nfs/dbraw/zinc/63/10/24/572631024.db2.gz	HLQGPVSJBXXSJX-UHFFFAOYSA-N	0	0	195.671	0.821	10	30		ACEERN
C=C[C@H](CO)Nc1cc(C#N)ccn1	306421765	572631062	/nfs/dbraw/zinc/63/10/62/572631062.db2.gz	DFAICEKNZRZBCP-SECBINFHSA-N	0	0	189.218	0.912	10	30		ACEERN
C#CCOC(=O)c1ccncc1O	306400557	572632444	/nfs/dbraw/zinc/63/24/44/572632444.db2.gz	OIHBQNJEHAYEEH-UHFFFAOYSA-N	0	0	177.159	0.577	10	30		ACEERN
C#CCC(CC#C)(C(=O)OC)[C@H](C)O	238367168	572631154	/nfs/dbraw/zinc/63/11/54/572631154.db2.gz	UFRZFBSGFSGREX-VIFPVBQESA-N	0	0	194.230	0.573	10	30		ACEERN
COC1CC(/C=N/[S@@](C)=O)C1	714517979	572631164	/nfs/dbraw/zinc/63/11/64/572631164.db2.gz	FWXOSZKPWVYHOD-VMDHIFNWSA-N	0	0	175.253	0.776	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@H]2CCO[C@H]21	306418706	572631167	/nfs/dbraw/zinc/63/11/67/572631167.db2.gz	VOZXXJKHKYUZQK-BWZBUEFSSA-N	0	0	166.176	0.198	10	30		ACEERN
Cc1nc(-c2noc(C#N)n2)no1	74307805	572631195	/nfs/dbraw/zinc/63/11/95/572631195.db2.gz	FTXZKGGTFUVTJF-UHFFFAOYSA-N	0	0	177.123	0.300	10	30		ACEERN
C[C@H](C#N)[C@H]1NCCc2nc[nH]c21	74307937	572631234	/nfs/dbraw/zinc/63/12/34/572631234.db2.gz	LUTUBWRHQMODDP-HTRCEHHLSA-N	0	0	176.223	0.756	10	30		ACEERN
CCn1nncc1C#C[C@](C)(O)CC	306413649	572631242	/nfs/dbraw/zinc/63/12/42/572631242.db2.gz	SZFXJVCMWBOFOI-SNVBAGLBSA-N	0	0	193.250	0.811	10	30		ACEERN
C#CCCCS(=O)(=O)NCCF	308081614	572631277	/nfs/dbraw/zinc/63/12/77/572631277.db2.gz	JTVGYXKZDWJQPI-UHFFFAOYSA-N	0	0	193.243	0.289	10	30		ACEERN
C=C[C@@H](CC)OC(=O)CO	306426407	572631281	/nfs/dbraw/zinc/63/12/81/572631281.db2.gz	IDEJFXGRFORZHL-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
C#CCC[C@@H](NN)C(C)(F)F	307683604	572631301	/nfs/dbraw/zinc/63/13/01/572631301.db2.gz	HOLLAINCQKPOJK-ZCFIWIBFSA-N	0	0	162.183	0.887	10	30		ACEERN
C#CC[C@@H](O)/C=C/C(=O)OC	307647632	572631317	/nfs/dbraw/zinc/63/13/17/572631317.db2.gz	DBTQHMVMUWPBME-WEWAHIQMSA-N	0	0	154.165	0.100	10	30		ACEERN
C=C[C@@H]1CC(=O)NC[C@H]1[C@H](C)O	306488847	572631339	/nfs/dbraw/zinc/63/13/39/572631339.db2.gz	VNHPDCLMZPQYNB-RNJXMRFFSA-N	0	0	169.224	0.306	10	30		ACEERN
N#C[C@@H]1CC(=O)N(CC(F)(F)F)C1	70051568	572631362	/nfs/dbraw/zinc/63/13/62/572631362.db2.gz	QUUXVBVERHSOSV-YFKPBYRVSA-N	0	0	192.140	0.921	10	30		ACEERN
CC#CCOC(=O)[C@@H]1[C@H]2CCO[C@H]21	306494693	572631396	/nfs/dbraw/zinc/63/13/96/572631396.db2.gz	PMPZIXCCUNCXDU-IWSPIJDZSA-N	0	0	180.203	0.588	10	30		ACEERN
CCN(C)N=C1CN(C)C[C@@H]1C	388415260	572631400	/nfs/dbraw/zinc/63/14/00/572631400.db2.gz	ATIJZDXUTAGEMQ-QMMMGPOBSA-N	0	0	169.272	0.876	10	30		ACEERN
COC1(SCCO)CC(C#N)C1	238364822	572631430	/nfs/dbraw/zinc/63/14/30/572631430.db2.gz	FCNYTWXNUOEKCX-UHFFFAOYSA-N	0	0	187.264	0.988	10	30		ACEERN
C[C@H](C=O)CC[C@@H](O)C(C)(C)O	238372496	572631434	/nfs/dbraw/zinc/63/14/34/572631434.db2.gz	DPGHUBPIHGVMFK-JGVFFNPUSA-N	0	0	174.240	0.733	10	30		ACEERN
Cc1ncc(CN(C)CC=O)n1C	689497506	572631457	/nfs/dbraw/zinc/63/14/57/572631457.db2.gz	VEVCUVBWXZMNTA-UHFFFAOYSA-N	0	0	181.239	0.359	10	30		ACEERN
C=C[C@H]1CN(C(=O)OC)CC[C@@H]1O	306460472	572631478	/nfs/dbraw/zinc/63/14/78/572631478.db2.gz	CEHYTZOJKJWXQN-YUMQZZPRSA-N	0	0	185.223	0.622	10	30		ACEERN
Cc1ocnc1-c1noc(C#N)n1	74308434	572631495	/nfs/dbraw/zinc/63/14/95/572631495.db2.gz	ZKIXWXOZNKHIBP-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C#CCSc1nnc(N)n1C1CC1	306481560	572635292	/nfs/dbraw/zinc/63/52/92/572635292.db2.gz	LPQZFPZTPYYRHS-UHFFFAOYSA-N	0	0	194.263	0.921	10	30		ACEERN
C=C(C)CC[C@H]1C(=O)OC[C@@H]1O	306437565	572631650	/nfs/dbraw/zinc/63/16/50/572631650.db2.gz	FKWSFVNTELTIIY-SFYZADRCSA-N	0	0	170.208	0.877	10	30		ACEERN
N#C[C@@H]1CC(=O)N(C2CCOCC2)C1	70051613	572631655	/nfs/dbraw/zinc/63/16/55/572631655.db2.gz	WAEQODJUIVNYON-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@@](C(N)=O)(c1ccccc1)[N+](=O)[O-]	115810785	572631688	/nfs/dbraw/zinc/63/16/88/572631688.db2.gz	KAPBKNHSFCITEP-VIFPVBQESA-N	0	0	194.190	0.664	10	30		ACEERN
C#CCON[C@H]1CCO[C@@H](C)C1	306473746	572631698	/nfs/dbraw/zinc/63/16/98/572631698.db2.gz	DVWLWCAUMLIBRT-IUCAKERBSA-N	0	0	169.224	0.708	10	30		ACEERN
N#CCc1ncnc2c1NCCC2	74309140	572635293	/nfs/dbraw/zinc/63/52/93/572635293.db2.gz	VUPCYKSREICAIE-UHFFFAOYSA-N	0	0	174.207	0.901	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1CCO1	306470741	572631766	/nfs/dbraw/zinc/63/17/66/572631766.db2.gz	RDZLBHKWTMELIA-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C=C	307643861	572631772	/nfs/dbraw/zinc/63/17/72/572631772.db2.gz	MHYUIOJLSLWDAN-YIZRAAEISA-N	0	0	182.219	0.687	10	30		ACEERN
CCN1CC[C@H](C)NC(=O)[C@H]1CC#N	250358480	572631783	/nfs/dbraw/zinc/63/17/83/572631783.db2.gz	SRTQXHFBLOAADI-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCNC(=O)NCC(C)=O	307643026	572631787	/nfs/dbraw/zinc/63/17/87/572631787.db2.gz	NOPXPLAEJZGNIQ-UHFFFAOYSA-N	0	0	156.185	0.061	10	30		ACEERN
Cc1ncoc1-c1noc(C#N)n1	74308431	572631794	/nfs/dbraw/zinc/63/17/94/572631794.db2.gz	FRUNUTILTCBKGQ-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C#CC(=O)N[C@@H](C)COCC	307691740	572631822	/nfs/dbraw/zinc/63/18/22/572631822.db2.gz	QCIXJXFORKKCRC-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CC[C@H](F)[C@H]2C1	306434524	572631840	/nfs/dbraw/zinc/63/18/40/572631840.db2.gz	AAQUSLMSWLNQHA-CIUDSAMLSA-N	0	0	181.210	0.826	10	30		ACEERN
C=C[C@H](O)[C@@H]1C(=O)[C@H]2CC=C[C@@H]21	306444667	572631853	/nfs/dbraw/zinc/63/18/53/572631853.db2.gz	RZWVUKCYJMQYOY-XSPKLOCKSA-N	0	0	164.204	0.925	10	30		ACEERN
N/C(=N\O)N[C@H]1COc2ccccc21	70069166	572631867	/nfs/dbraw/zinc/63/18/67/572631867.db2.gz	ULWNGXPIYXGGAJ-ZETCQYMHSA-N	0	0	193.206	0.414	10	30		ACEERN
C#CC(=O)N1C[C@H](C)O[C@@H](C)[C@H]1C	306442291	572631868	/nfs/dbraw/zinc/63/18/68/572631868.db2.gz	KOBBGSZNDNPXEQ-YIZRAAEISA-N	0	0	181.235	0.644	10	30		ACEERN
C=CCCCC#C[C@H](O)CO	307655732	572631878	/nfs/dbraw/zinc/63/18/78/572631878.db2.gz	PDHZLZCCDJOEPE-VIFPVBQESA-N	0	0	154.209	0.699	10	30		ACEERN
C[C@@H](CC#N)N(CCO)CC(F)F	231317990	572631880	/nfs/dbraw/zinc/63/18/80/572631880.db2.gz	PPZQMMXIYKUUFZ-ZETCQYMHSA-N	0	0	192.209	0.848	10	30		ACEERN
Cc1coc(-c2noc(C#N)n2)n1	74308428	572631901	/nfs/dbraw/zinc/63/19/01/572631901.db2.gz	FLOUWKBSYYCAKM-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
O=C[C@@H](O)c1c[nH]c2ncccc12	74308331	572631981	/nfs/dbraw/zinc/63/19/81/572631981.db2.gz	QIWJDEAFRYSZBD-MRVPVSSYSA-N	0	0	176.175	0.795	10	30		ACEERN
C[C@H]1OCC(=NN)[C@H]1C	405715615	572631991	/nfs/dbraw/zinc/63/19/91/572631991.db2.gz	SDSBYPDGRNJICX-CRCLSJGQSA-N	0	0	128.175	0.356	10	30		ACEERN
C[C@@H]1C[C@H]1N1C[C@H](C#N)CC1=O	70051683	572632032	/nfs/dbraw/zinc/63/20/32/572632032.db2.gz	XLNOSZBQBTZQHX-GJMOJQLCSA-N	0	0	164.208	0.767	10	30		ACEERN
C=CC[C@H](O)[C@@H]1CSC[C@@H]1O	306467305	572632178	/nfs/dbraw/zinc/63/21/78/572632178.db2.gz	KKULYKVOEKXFGF-FXQIFTODSA-N	0	0	174.265	0.647	10	30		ACEERN
Cn1cc2c(n1)CCN[C@H]2CC#N	74307930	572632242	/nfs/dbraw/zinc/63/22/42/572632242.db2.gz	SBEXTIRMIKYZIO-QMMMGPOBSA-N	0	0	176.223	0.521	10	30		ACEERN
C=C[C@H](C)C(=O)S[C@@H]1CC(=O)N1	238368750	572632257	/nfs/dbraw/zinc/63/22/57/572632257.db2.gz	JCTAMEANKRONCP-CAHLUQPWSA-N	0	0	185.248	0.914	10	30		ACEERN
C=C(C)CONc1nnc(N)[nH]1	307607563	572632271	/nfs/dbraw/zinc/63/22/71/572632271.db2.gz	CMZAXWQTJZTPPK-UHFFFAOYSA-N	0	0	169.188	0.307	10	30		ACEERN
N#C[C@H]1CC(=O)N(C2CCOCC2)C1	70051615	572632282	/nfs/dbraw/zinc/63/22/82/572632282.db2.gz	WAEQODJUIVNYON-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
N/C(=N\O)N[C@@H]1COc2ccccc21	70069165	572632294	/nfs/dbraw/zinc/63/22/94/572632294.db2.gz	ULWNGXPIYXGGAJ-SSDOTTSWSA-N	0	0	193.206	0.414	10	30		ACEERN
O=C[C@H](O)c1c[nH]c2ncncc12	74307682	572632338	/nfs/dbraw/zinc/63/23/38/572632338.db2.gz	TWGDWUVGPQYHOT-ZETCQYMHSA-N	0	0	177.163	0.190	10	30		ACEERN
C=C1CCCN(C(=O)NCCO)C1	306477332	572632410	/nfs/dbraw/zinc/63/24/10/572632410.db2.gz	AQULVAWWLNGRDF-UHFFFAOYSA-N	0	0	184.239	0.340	10	30		ACEERN
CC#C[C@H](C)[C@H](O)[C@@H](C)CO	306446007	572632423	/nfs/dbraw/zinc/63/24/23/572632423.db2.gz	RPWAXBHFIXXDQN-CIUDSAMLSA-N	0	0	156.225	0.635	10	30		ACEERN
Cc1c[nH]nc1-c1noc(C#N)n1	74308989	572635498	/nfs/dbraw/zinc/63/54/98/572635498.db2.gz	LSXNZYOSPSVKQW-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
COC(=O)C[C@H]1CC(C)=C(CO)C1=O	238369581	572632515	/nfs/dbraw/zinc/63/25/15/572632515.db2.gz	OACOZQXEXKISGH-SSDOTTSWSA-N	0	0	198.218	0.447	10	30		ACEERN
C[C@@H](S)C(=O)NC1(CO)CCC1	235269918	572632532	/nfs/dbraw/zinc/63/25/32/572632532.db2.gz	KYRFTUAKGHZBOF-ZCFIWIBFSA-N	0	0	189.280	0.336	10	30		ACEERN
Cc1ncc(-c2noc(C#N)n2)o1	74308426	572632568	/nfs/dbraw/zinc/63/25/68/572632568.db2.gz	QAOUAKCJIFJWLN-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
Cc1cnc(-c2noc(C#N)n2)o1	74308432	572632587	/nfs/dbraw/zinc/63/25/87/572632587.db2.gz	KMQCAXUQEAEIAC-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C=C[C@@H]1CO[C@H](C)C[C@@H]1O	306474203	572632679	/nfs/dbraw/zinc/63/26/79/572632679.db2.gz	LOXXGEMFYBFUJV-PRJMDXOYSA-N	0	0	142.198	0.958	10	30		ACEERN
COC(=O)c1occc1[C@H](N)CC#N	238369020	572632705	/nfs/dbraw/zinc/63/27/05/572632705.db2.gz	OGQGZCGZKZRVQK-SSDOTTSWSA-N	0	0	194.190	0.980	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C=CCCC1	306450734	572632719	/nfs/dbraw/zinc/63/27/19/572632719.db2.gz	ZNTOOBGLEKGNLC-VIFPVBQESA-N	0	0	181.235	0.760	10	30		ACEERN
CCN(C)N=C1CN(C)C[C@H]1C	388415259	572632722	/nfs/dbraw/zinc/63/27/22/572632722.db2.gz	ATIJZDXUTAGEMQ-MRVPVSSYSA-N	0	0	169.272	0.876	10	30		ACEERN
C=C[C@@H]1[C@H](O)C[C@@H]2C(=O)OC[C@@H]21	306454575	572632732	/nfs/dbraw/zinc/63/27/32/572632732.db2.gz	LZSPDDOANPCEKI-RULNZFCNSA-N	0	0	168.192	0.342	10	30		ACEERN
C=CCN1C(=O)CSCC1=O	306460891	572632736	/nfs/dbraw/zinc/63/27/36/572632736.db2.gz	IFPSHBPIDQCGKO-UHFFFAOYSA-N	0	0	171.221	0.274	10	30		ACEERN
COC(=O)OCC#C[C@@H](C)O	222334624	572632761	/nfs/dbraw/zinc/63/27/61/572632761.db2.gz	TWVNFLRMQAKCAE-ZCFIWIBFSA-N	0	0	158.153	0.154	10	30		ACEERN
Cc1nc(-c2noc(C#N)n2)co1	74308429	572632834	/nfs/dbraw/zinc/63/28/34/572632834.db2.gz	BNVANBWADGQJRT-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C=CCNC(=O)c1c(C)noc1N	306443319	572632896	/nfs/dbraw/zinc/63/28/96/572632896.db2.gz	QKDNWRCDNAHEBA-UHFFFAOYSA-N	0	0	181.195	0.481	10	30		ACEERN
N#CC1(N)CCC(=O)CC1	115809490	572632856	/nfs/dbraw/zinc/63/28/56/572632856.db2.gz	FTCXWNUJMSGUKP-UHFFFAOYSA-N	0	0	138.170	0.351	10	30		ACEERN
Cc1nocc1-c1noc(C#N)n1	74308437	572632949	/nfs/dbraw/zinc/63/29/49/572632949.db2.gz	FVDGXFGNJWWAPG-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
N#CC1(Cn2nncc2N)CCCC1	713435158	572633073	/nfs/dbraw/zinc/63/30/73/572633073.db2.gz	IJDKRRWNYYDHMJ-UHFFFAOYSA-N	0	0	191.238	0.944	10	30		ACEERN
C=CC[C@@H](O)Cn1cccn1	307664592	572633051	/nfs/dbraw/zinc/63/30/51/572633051.db2.gz	ZEOVDOBWJZBBDH-MRVPVSSYSA-N	0	0	152.197	0.820	10	30		ACEERN
C=C[C@@H]1OCC=C[C@@H]1O	306452903	572633060	/nfs/dbraw/zinc/63/30/60/572633060.db2.gz	XQZYYTQCYBHPGZ-BQBZGAKWSA-N	0	0	126.155	0.488	10	30		ACEERN
C#C[C@H](CC)NC(=O)C1=CCCO1	306434514	572637036	/nfs/dbraw/zinc/63/70/36/572637036.db2.gz	KKZCWOXCBUWDCK-MRVPVSSYSA-N	0	0	179.219	0.819	10	30		ACEERN
C=C(Cn1cnc(C#N)n1)OC	306435108	572633127	/nfs/dbraw/zinc/63/31/27/572633127.db2.gz	KYFCHSZZCBVSQP-UHFFFAOYSA-N	0	0	164.168	0.310	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCC[C@H]1O	307684038	572633170	/nfs/dbraw/zinc/63/31/70/572633170.db2.gz	VIDRIASMLRAHFB-XHNCKOQMSA-N	0	0	183.251	0.838	10	30		ACEERN
COC(=O)c1occc1[C@@H](N)CC#N	238368818	572633196	/nfs/dbraw/zinc/63/31/96/572633196.db2.gz	OGQGZCGZKZRVQK-ZETCQYMHSA-N	0	0	194.190	0.980	10	30		ACEERN
C=C[C@@H]1CC(=O)NC[C@@H]1[C@H](C)O	306488848	572633225	/nfs/dbraw/zinc/63/32/25/572633225.db2.gz	VNHPDCLMZPQYNB-XLPZGREQSA-N	0	0	169.224	0.306	10	30		ACEERN
COC(=O)C[C@H](O)[C@H]1OC1(C)C	238368514	572633291	/nfs/dbraw/zinc/63/32/91/572633291.db2.gz	PREJBSMNKTUPRY-CAHLUQPWSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CC[N@@H+](C)[C@H]1C[C@@H](OC)C1	306419304	572633294	/nfs/dbraw/zinc/63/32/94/572633294.db2.gz	WXTDLIDDETWVFA-DTORHVGOSA-N	0	0	153.225	0.729	10	30		ACEERN
C=CCSc1ccc2nnnn2n1	307686913	572633331	/nfs/dbraw/zinc/63/33/31/572633331.db2.gz	KMCJBVUFVFCJAG-UHFFFAOYSA-N	0	0	193.235	0.797	10	30		ACEERN
COC(=O)C[C@H]1C=CC[C@H]1C=O	238369434	572633510	/nfs/dbraw/zinc/63/35/10/572633510.db2.gz	IVJMVXFMDGZIFG-SFYZADRCSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)C[C@H](O)[C@]1(C)O[C@@H]1C	238368561	572633522	/nfs/dbraw/zinc/63/35/22/572633522.db2.gz	WEMNBLWMOCQMPG-GKROBHDKSA-N	0	0	174.196	0.088	10	30		ACEERN
Cc1ccnc(NCC(N)=O)c1C#N	135055909	572633533	/nfs/dbraw/zinc/63/35/33/572633533.db2.gz	AAFQTZMLPJOQGK-UHFFFAOYSA-N	0	0	190.206	0.159	10	30		ACEERN
C#CCC(=O)NCCc1ncc[nH]1	236406354	572633542	/nfs/dbraw/zinc/63/35/42/572633542.db2.gz	YEOGMBBPULJJDK-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
COC(=O)C[C@H]1C=CC[C@@H]1C=O	238369410	572633562	/nfs/dbraw/zinc/63/35/62/572633562.db2.gz	IVJMVXFMDGZIFG-HTQZYQBOSA-N	0	0	168.192	0.941	10	30		ACEERN
C=CCn1cc(C(N)=O)ccc1=O	306418658	572633565	/nfs/dbraw/zinc/63/35/65/572633565.db2.gz	VJZHBGHIFMPQIA-UHFFFAOYSA-N	0	0	178.191	0.133	10	30		ACEERN
C#CC(=O)N1C[C@H](C)O[C@H](C)[C@@H]1C	306442290	572633570	/nfs/dbraw/zinc/63/35/70/572633570.db2.gz	KOBBGSZNDNPXEQ-XHNCKOQMSA-N	0	0	181.235	0.644	10	30		ACEERN
C[C@@H](CO)[C@H](O)C#C[Si](C)(C)C	306445371	572633573	/nfs/dbraw/zinc/63/35/73/572633573.db2.gz	SNAZIEYFDUWDQV-DTWKUNHWSA-N	0	0	186.327	0.857	10	30		ACEERN
C#CCN(C)C(=O)c1c[nH]c(C)n1	306421937	572633581	/nfs/dbraw/zinc/63/35/81/572633581.db2.gz	AECKFFKRVWREBQ-UHFFFAOYSA-N	0	0	177.207	0.423	10	30		ACEERN
C=CC[C@@H]1C(=O)OC[C@H](C)[C@@H]1O	306451506	572633637	/nfs/dbraw/zinc/63/36/37/572633637.db2.gz	SITHWYXIZWSZLX-FXQIFTODSA-N	0	0	170.208	0.733	10	30		ACEERN
N#CC[C@H]1NCCc2ncncc21	74309150	572633691	/nfs/dbraw/zinc/63/36/91/572633691.db2.gz	BTYMVOYNMRYRGJ-MRVPVSSYSA-N	0	0	174.207	0.577	10	30		ACEERN
C#CCN(C)c1ncnc(OC)c1N	307600464	572633717	/nfs/dbraw/zinc/63/37/17/572633717.db2.gz	REGSUPJFYZPXOK-UHFFFAOYSA-N	0	0	192.222	0.137	10	30		ACEERN
C=C[C@H](C)C(=O)S[C@H]1CC(=O)N1	238368772	572633749	/nfs/dbraw/zinc/63/37/49/572633749.db2.gz	JCTAMEANKRONCP-FSPLSTOPSA-N	0	0	185.248	0.914	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](O)CC	307665099	572633773	/nfs/dbraw/zinc/63/37/73/572633773.db2.gz	APBKKKOFFYJLMD-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2[C@@H](C1)OC(=O)[C@@H]2O	306474865	572635237	/nfs/dbraw/zinc/63/52/37/572635237.db2.gz	WWXYDTAYYNCTFG-FNCVBFRFSA-N	0	0	182.219	0.875	10	30		ACEERN
CSCS/C(=N\O)C(N)=O	238369611	572633796	/nfs/dbraw/zinc/63/37/96/572633796.db2.gz	ZAWRKMIKJLRAJE-XQRVVYSFSA-N	0	0	180.254	0.313	10	30		ACEERN
CNC(=O)C(C)(C)NCCC#N	313062807	572633822	/nfs/dbraw/zinc/63/38/22/572633822.db2.gz	STANLLLOBQRMMJ-UHFFFAOYSA-N	0	0	169.228	0.014	10	30		ACEERN
COC(=O)C[C@H]1CC(CO)=C(C)C1=O	238369601	572633841	/nfs/dbraw/zinc/63/38/41/572633841.db2.gz	WLXJGMDLLKPULY-SSDOTTSWSA-N	0	0	198.218	0.447	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(C#N)ccn1	306421768	572633913	/nfs/dbraw/zinc/63/39/13/572633913.db2.gz	DFAICEKNZRZBCP-VIFPVBQESA-N	0	0	189.218	0.912	10	30		ACEERN
C#CC(=O)N1C[C@H]2CCC[C@H]2C1	306475086	572633940	/nfs/dbraw/zinc/63/39/40/572633940.db2.gz	HFZAJWKPLZAQHX-DTORHVGOSA-N	0	0	163.220	0.878	10	30		ACEERN
CSCOCC(=O)/C=C/CCO	238368834	572633999	/nfs/dbraw/zinc/63/39/99/572633999.db2.gz	UDWGGAAXFIRLGN-DUXPYHPUSA-N	0	0	190.264	0.831	10	30		ACEERN
C=CCC[C@H](O)CNOC	307670302	572634050	/nfs/dbraw/zinc/63/40/50/572634050.db2.gz	UOATWCLOTKVLKI-ZETCQYMHSA-N	0	0	145.202	0.465	10	30		ACEERN
C=CCC(=O)N[C@@H](C)[C@H](C)O	307657008	572634111	/nfs/dbraw/zinc/63/41/11/572634111.db2.gz	RNXBUDZDPFJDSE-BQBZGAKWSA-N	0	0	157.213	0.448	10	30		ACEERN
C#CC[N@@H+]1[C@@H](C)CCC[C@H]1CO	306406227	572635250	/nfs/dbraw/zinc/63/52/50/572635250.db2.gz	XQSCJXRFDUSLEE-UWVGGRQHSA-N	0	0	167.252	0.855	10	30		ACEERN
C#CCOC(=O)[C@@H](C)SC	306413446	572634138	/nfs/dbraw/zinc/63/41/38/572634138.db2.gz	NIHCIUXRAFQKRA-ZCFIWIBFSA-N	0	0	158.222	0.914	10	30		ACEERN
C#CCCOc1cc(NC)nc(N)n1	234517930	572634156	/nfs/dbraw/zinc/63/41/56/572634156.db2.gz	BKTVMKMKTVRNRC-UHFFFAOYSA-N	0	0	192.222	0.503	10	30		ACEERN
CC(C)CC=NOCC(N)=O	307850792	572634173	/nfs/dbraw/zinc/63/41/73/572634173.db2.gz	BEEGMMNQPKWNOD-UHFFFAOYSA-N	0	0	158.201	0.520	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@@H](C)O	307629412	572634215	/nfs/dbraw/zinc/63/42/15/572634215.db2.gz	LHRSKIQCJCVHBQ-RNFRBKRXSA-N	0	0	156.181	0.322	10	30		ACEERN
N#Cc1ccccc1Cn1nncc1N	713435814	572634246	/nfs/dbraw/zinc/63/42/46/572634246.db2.gz	KFJISFBURJOOJF-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C=C[C@@H](CO)NCc1ccco1	308080869	572634279	/nfs/dbraw/zinc/63/42/79/572634279.db2.gz	IYEFBINLBRUYSB-QMMMGPOBSA-N	0	0	167.208	0.916	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1ccc[nH]1	306419477	572634315	/nfs/dbraw/zinc/63/43/15/572634315.db2.gz	XOWJRJNUVVVEHC-SSDOTTSWSA-N	0	0	162.192	0.548	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H]([C@H](O)C=C)O1	307685814	572634366	/nfs/dbraw/zinc/63/43/66/572634366.db2.gz	ZVGXPGCIBYPHPD-HXFLIBJXSA-N	0	0	170.208	0.238	10	30		ACEERN
C#Cc1ccnn1C[C@H](C)OC	306478702	572634382	/nfs/dbraw/zinc/63/43/82/572634382.db2.gz	LKVOUEUIVKCDQD-QMMMGPOBSA-N	0	0	164.208	0.899	10	30		ACEERN
C=C[C@@]1(O)[C@H]2CC[C@@H]1C[C@@H]2O	307682737	572634384	/nfs/dbraw/zinc/63/43/84/572634384.db2.gz	FYDBXRROJGQHKV-XGEHTFHBSA-N	0	0	154.209	0.694	10	30		ACEERN
Cn1cnc(-c2noc(C#N)n2)c1	74308990	572634386	/nfs/dbraw/zinc/63/43/86/572634386.db2.gz	SBLLAQSLBSXKCN-UHFFFAOYSA-N	0	0	175.151	0.342	10	30		ACEERN
C=C[C@H](CO)NC(=S)NCC	307629811	572634409	/nfs/dbraw/zinc/63/44/09/572634409.db2.gz	VXOIRTXTPGTANQ-ZCFIWIBFSA-N	0	0	174.269	0.017	10	30		ACEERN
COC(=O)[C@](C)(C#N)C(C)(C)C=O	238372638	572634507	/nfs/dbraw/zinc/63/45/07/572634507.db2.gz	WKNAZMRIKMZUMY-VIFPVBQESA-N	0	0	183.207	0.914	10	30		ACEERN
C#C[C@H]([C@H](C)OC)[C@@H](C)C(N)=O	238368517	572634518	/nfs/dbraw/zinc/63/45/18/572634518.db2.gz	WHGPGLSQQOYEGV-CSMHCCOUSA-N	0	0	169.224	0.392	10	30		ACEERN
C#C[C@H](C)[C@H](O)[C@H](C)OC	306408930	572634551	/nfs/dbraw/zinc/63/45/51/572634551.db2.gz	IFRFLNLFHMXLEM-FXQIFTODSA-N	0	0	142.198	0.652	10	30		ACEERN
COC(=O)C(N)(CCC#N)CCC#N	238368728	572634560	/nfs/dbraw/zinc/63/45/60/572634560.db2.gz	IDZJLTYNFBUCGV-UHFFFAOYSA-N	0	0	195.222	0.464	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CCC(=O)O1	306463538	572634602	/nfs/dbraw/zinc/63/46/02/572634602.db2.gz	HIHOWMUOLXIPAK-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
C=C(C)[C@@]1(C)C[C@H](O)C(=O)O1	306431268	572634677	/nfs/dbraw/zinc/63/46/77/572634677.db2.gz	LVNKMOMWJWHBOV-POYBYMJQSA-N	0	0	156.181	0.629	10	30		ACEERN
CN=c1ccccn1CC=NO	256008179	572634703	/nfs/dbraw/zinc/63/47/03/572634703.db2.gz	VZVVCOLTHLIZRQ-UHFFFAOYSA-N	0	0	165.196	0.479	10	30		ACEERN
C#C[C@H]([C@H](C)O)[C@H](C)CO	307685545	572634772	/nfs/dbraw/zinc/63/47/72/572634772.db2.gz	ZEEDLRJOZWRUBB-CSMHCCOUSA-N	0	0	142.198	0.245	10	30		ACEERN
COC(=O)C[C@H](O)[C@@H]1OC1(C)C	238368098	572634845	/nfs/dbraw/zinc/63/48/45/572634845.db2.gz	PREJBSMNKTUPRY-FSPLSTOPSA-N	0	0	174.196	0.088	10	30		ACEERN
C[C@@H](O)[C@@H](C)SC/C(N)=N/O	235274326	572634861	/nfs/dbraw/zinc/63/48/61/572634861.db2.gz	KTXZGEZHPCNONR-RFZPGFLSSA-N	0	0	178.257	0.235	10	30		ACEERN
N#CC[C@H]1NCCc2nnccc21	74309159	572634883	/nfs/dbraw/zinc/63/48/83/572634883.db2.gz	ZBUOWRFSQJCOJF-MRVPVSSYSA-N	0	0	174.207	0.577	10	30		ACEERN
N#CCc1noc(-c2cn[nH]c2)n1	74308981	572634986	/nfs/dbraw/zinc/63/49/86/572634986.db2.gz	YAELSJRMTXEWMW-UHFFFAOYSA-N	0	0	175.151	0.526	10	30		ACEERN
C#CCC(=O)NCCc1c[nH]cn1	236406348	572635259	/nfs/dbraw/zinc/63/52/59/572635259.db2.gz	YSJGXZOFXILVJC-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C#CC[N@H+]1CC[C@@](O)(CC)C1	306434808	572635260	/nfs/dbraw/zinc/63/52/60/572635260.db2.gz	ARTSNVKPKZIJJC-VIFPVBQESA-N	0	0	153.225	0.466	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCCOC[C@@H]1C	307691985	572635051	/nfs/dbraw/zinc/63/50/51/572635051.db2.gz	QVQBQAZPTXPOMV-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)[C@@H]1C	306429132	572635113	/nfs/dbraw/zinc/63/51/13/572635113.db2.gz	ODNWAPRTUNZNLS-KHQFGBGNSA-N	0	0	181.235	0.709	10	30		ACEERN
C[C@@H]1CN(C)C(=O)[C@H](CC#N)N(C)C1	251756807	572635125	/nfs/dbraw/zinc/63/51/25/572635125.db2.gz	SXUMUZHYKBWBOV-IUCAKERBSA-N	0	0	195.266	0.309	10	30		ACEERN
CC#CCCOC(=O)[C@H](C)O	307644011	572635477	/nfs/dbraw/zinc/63/54/77/572635477.db2.gz	RLCWNPZSRTYSFK-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
Cc1[nH]cnc1-c1noc(C#N)n1	74308983	572635558	/nfs/dbraw/zinc/63/55/58/572635558.db2.gz	QMVJLGRPXRBXJV-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
C#CCCNC(=O)NOCC	307675415	572635605	/nfs/dbraw/zinc/63/56/05/572635605.db2.gz	DLUMAKUGOJITJQ-UHFFFAOYSA-N	0	0	156.185	0.260	10	30		ACEERN
Cc1cc(-c2noc(C#N)n2)[nH]n1	74308985	572635634	/nfs/dbraw/zinc/63/56/34/572635634.db2.gz	GKHNOBOGENNQBK-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
N#CCc1cnnc(CC2CC2)n1	74309137	572635583	/nfs/dbraw/zinc/63/55/83/572635583.db2.gz	KOYIVYDBSPFAPZ-UHFFFAOYSA-N	0	0	174.207	0.890	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)CF	307626081	572635668	/nfs/dbraw/zinc/63/56/68/572635668.db2.gz	QANIJSNCOOZNHB-LURJTMIESA-N	0	0	161.176	0.009	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@@H](C)O	307629410	572635675	/nfs/dbraw/zinc/63/56/75/572635675.db2.gz	LHRSKIQCJCVHBQ-NKWVEPMBSA-N	0	0	156.181	0.322	10	30		ACEERN
C#CCSC[C@@H]1CN(C)CCO1	307673887	572635702	/nfs/dbraw/zinc/63/57/02/572635702.db2.gz	CBZWVPJBNFSMQZ-VIFPVBQESA-N	0	0	185.292	0.683	10	30		ACEERN
N#CCc1ncnc2c1CCOC2	74308888	572635705	/nfs/dbraw/zinc/63/57/05/572635705.db2.gz	ZYGMQYJYGHRVAF-UHFFFAOYSA-N	0	0	175.191	0.615	10	30		ACEERN
C#CCCN1CC[S@](=O)CC[C@@H]1C	307662669	572635727	/nfs/dbraw/zinc/63/57/27/572635727.db2.gz	HSJLDQMLWJNLKZ-GXFFZTMASA-N	0	0	199.319	0.853	10	30		ACEERN
CC#CCN(C)[C@H]1CCOC1=O	307606920	572635756	/nfs/dbraw/zinc/63/57/56/572635756.db2.gz	DSARBUISUOIXHD-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
CO[C@@H](CC=O)[C@H]1COC(C)(C)O1	238375951	572637033	/nfs/dbraw/zinc/63/70/33/572637033.db2.gz	DYLVWFQWEIHINQ-JGVFFNPUSA-N	0	0	188.223	0.742	10	30		ACEERN
C[C@@H](CO)CNC(=O)[C@@H](C)S	235277743	572636049	/nfs/dbraw/zinc/63/60/49/572636049.db2.gz	XNEALYCKRSBCEF-PHDIDXHHSA-N	0	0	177.269	0.049	10	30		ACEERN
C#CCONCC1CC1	306438595	572636126	/nfs/dbraw/zinc/63/61/26/572636126.db2.gz	MSSITPURNPYBBP-UHFFFAOYSA-N	0	0	125.171	0.551	10	30		ACEERN
C=CCn1nncc1N	713437853	572636242	/nfs/dbraw/zinc/63/62/42/572636242.db2.gz	VSJQVADJZXBASI-UHFFFAOYSA-N	0	0	124.147	0.046	10	30		ACEERN
C#CCCC[C@H]1COCO[C@@H]1O	306450447	572636250	/nfs/dbraw/zinc/63/62/50/572636250.db2.gz	PRIOAILLWQVEDF-IUCAKERBSA-N	0	0	170.208	0.729	10	30		ACEERN
C=C[C@@H](CO)NC(=S)NCC	307629809	572636256	/nfs/dbraw/zinc/63/62/56/572636256.db2.gz	VXOIRTXTPGTANQ-LURJTMIESA-N	0	0	174.269	0.017	10	30		ACEERN
C#CCCN1CC[S@@](=O)CC[C@@H]1C	307662668	572636303	/nfs/dbraw/zinc/63/63/03/572636303.db2.gz	HSJLDQMLWJNLKZ-GWCFXTLKSA-N	0	0	199.319	0.853	10	30		ACEERN
C=CCCNC(=O)[C@@H](C)S	235273583	572636356	/nfs/dbraw/zinc/63/63/56/572636356.db2.gz	ZCBSBFSDWVRNPG-ZCFIWIBFSA-N	0	0	159.254	0.997	10	30		ACEERN
C[C@H]1CN(C)C(=O)[C@H](CC#N)N(C)C1	251756805	572636365	/nfs/dbraw/zinc/63/63/65/572636365.db2.gz	SXUMUZHYKBWBOV-BDAKNGLRSA-N	0	0	195.266	0.309	10	30		ACEERN
N#CC[C@@H]1NCCc2nnccc21	74309157	572636372	/nfs/dbraw/zinc/63/63/72/572636372.db2.gz	ZBUOWRFSQJCOJF-QMMMGPOBSA-N	0	0	174.207	0.577	10	30		ACEERN
C#CCOc1cc(C#N)cnn1	307666578	572636390	/nfs/dbraw/zinc/63/63/90/572636390.db2.gz	MZVPFYSIWRNHSM-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
Cn1nccc1-c1noc(C#N)n1	74308987	572636506	/nfs/dbraw/zinc/63/65/06/572636506.db2.gz	PIUMSGZQZWRUOP-UHFFFAOYSA-N	0	0	175.151	0.342	10	30		ACEERN
C=CC[C@](C)(O)[C@@H](O)[C@@H](C)O	307661280	572636547	/nfs/dbraw/zinc/63/65/47/572636547.db2.gz	UZIRTTNUQDPSIB-CSMHCCOUSA-N	0	0	160.213	0.055	10	30		ACEERN
Cc1nc(-c2noc(C#N)n2)c[nH]1	74308986	572636614	/nfs/dbraw/zinc/63/66/14/572636614.db2.gz	WEVVLEBWMDDFQT-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
CO[C@@H](CC=O)[C@@H](C)C(C)=O	238375816	572636672	/nfs/dbraw/zinc/63/66/72/572636672.db2.gz	RVJSLILMEBWGDQ-XPUUQOCRSA-N	0	0	158.197	0.816	10	30		ACEERN
C#CCCN1CC[S@](=O)C[C@@H]1C	306400857	572636692	/nfs/dbraw/zinc/63/66/92/572636692.db2.gz	NWLWAHQZVDEZBI-CABZTGNLSA-N	0	0	185.292	0.463	10	30		ACEERN
CCOC(=O)NCCC#N	48132504	572636724	/nfs/dbraw/zinc/63/67/24/572636724.db2.gz	LXRRVDLNCROODH-UHFFFAOYSA-N	0	0	142.158	0.646	10	30		ACEERN
CC(=O)OC(OC(C)=O)[C@@H](C)C=O	238377132	572636729	/nfs/dbraw/zinc/63/67/29/572636729.db2.gz	UICAELVYJXIGPK-YFKPBYRVSA-N	0	0	188.179	0.274	10	30		ACEERN
CCOc1nc(N)nc(NC)c1C#N	83292113	572636758	/nfs/dbraw/zinc/63/67/58/572636758.db2.gz	NEHLYOTYIZWKKK-UHFFFAOYSA-N	0	0	193.210	0.371	10	30		ACEERN
C[C@@H](S)C(=O)NCC1CC(O)C1	235272381	572636812	/nfs/dbraw/zinc/63/68/12/572636812.db2.gz	TYFPXSGVWCJBSV-GRQBKTHUSA-N	0	0	189.280	0.192	10	30		ACEERN
C#CC[C@]1(CO)CCC(=O)C[C@H]1CO	307699318	572636819	/nfs/dbraw/zinc/63/68/19/572636819.db2.gz	JVKYSSCZPQGQCP-GXSJLCMTSA-N	0	0	196.246	0.350	10	30		ACEERN
CC#CCN1CC(=O)N(C)C[C@H]1C	307675306	572636867	/nfs/dbraw/zinc/63/68/67/572636867.db2.gz	FOVHGJOSZZVIRQ-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@H](C)O	307632229	572636954	/nfs/dbraw/zinc/63/69/54/572636954.db2.gz	METLCTRHTSPUBK-NKWVEPMBSA-N	0	0	156.181	0.322	10	30		ACEERN
C[C@H](C#N)Sc1nc(N)cc(=O)[nH]1	48101553	572636892	/nfs/dbraw/zinc/63/68/92/572636892.db2.gz	VOEZHOYZEXFNFK-SCSAIBSYSA-N	0	0	196.235	0.356	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)[C@@H](CO)O1	306411242	572636912	/nfs/dbraw/zinc/63/69/12/572636912.db2.gz	KEZISZWYZDIVKJ-BWZBUEFSSA-N	0	0	158.197	0.073	10	30		ACEERN
COC(=O)[C@@](C)(CCC=O)C(C)=O	238376337	572636969	/nfs/dbraw/zinc/63/69/69/572636969.db2.gz	AQJCHFZETRWZCG-VIFPVBQESA-N	0	0	186.207	0.734	10	30		ACEERN
C=CC[C@@H]1OC[C@@H](O)[C@H]1C	306476371	572637009	/nfs/dbraw/zinc/63/70/09/572637009.db2.gz	WEXRRPPPRZTPAC-PRJMDXOYSA-N	0	0	142.198	0.958	10	30		ACEERN
N#Cc1c(N)ccc2c1C(=O)CO2	714116190	572637151	/nfs/dbraw/zinc/63/71/51/572637151.db2.gz	SVZMRBCJJQNHQT-UHFFFAOYSA-N	0	0	174.159	0.716	10	30		ACEERN
C[C@@H](C=O)N(CC=O)C(=O)C(C)(C)C	238377535	572637195	/nfs/dbraw/zinc/63/71/95/572637195.db2.gz	RCEHBMBDGIGEAJ-QMMMGPOBSA-N	0	0	199.250	0.647	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CC[C@@H](O)C1	306433877	572637260	/nfs/dbraw/zinc/63/72/60/572637260.db2.gz	YFWXRKHINWBNRE-DTWKUNHWSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CC[C@H](NN)c1cn[nH]c1	307616996	572637285	/nfs/dbraw/zinc/63/72/85/572637285.db2.gz	RANCHOUHRJVWAW-ZETCQYMHSA-N	0	0	152.201	0.490	10	30		ACEERN
N#CC1(Cn2cnc(N)n2)CCCC1	405218044	572637313	/nfs/dbraw/zinc/63/73/13/572637313.db2.gz	JTORRHHJRFGJDL-UHFFFAOYSA-N	0	0	191.238	0.944	10	30		ACEERN
C=C1[C@@H](C)[C@H]1CO	306448875	572637358	/nfs/dbraw/zinc/63/73/58/572637358.db2.gz	XNDOBTCLHXRWBF-RITPCOANSA-N	0	0	98.145	0.801	10	30		ACEERN
C#CC(=O)Nn1cccc1	306405943	572638191	/nfs/dbraw/zinc/63/81/91/572638191.db2.gz	WWOXDDDJUXMINN-UHFFFAOYSA-N	0	0	134.138	0.191	10	30		ACEERN
CO[C@@H](CC=O)[C@H](C)C(C)=O	238375893	572637488	/nfs/dbraw/zinc/63/74/88/572637488.db2.gz	RVJSLILMEBWGDQ-SVRRBLITSA-N	0	0	158.197	0.816	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCC[C@@H]1O	307683994	572637500	/nfs/dbraw/zinc/63/75/00/572637500.db2.gz	VGEJJKZDZXMXHE-IUCAKERBSA-N	0	0	182.219	0.714	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCC(=O)O1	306485590	572637570	/nfs/dbraw/zinc/63/75/70/572637570.db2.gz	NVWHCUSXQSAXIT-NKWVEPMBSA-N	0	0	183.207	0.383	10	30		ACEERN
Cc1nnc(SC/C(N)=N/O)o1	48176419	572637574	/nfs/dbraw/zinc/63/75/74/572637574.db2.gz	JGCLYZSXRRMRTC-UHFFFAOYSA-N	0	0	188.212	0.217	10	30		ACEERN
C=CCCOC(=O)[C@@H](C)C=O	238376805	572637602	/nfs/dbraw/zinc/63/76/02/572637602.db2.gz	XZBKIPRBWLIQQW-ZETCQYMHSA-N	0	0	156.181	0.941	10	30		ACEERN
C=C[C@H]1CC(=O)NC[C@@H]1[C@H](C)O	307684228	572637679	/nfs/dbraw/zinc/63/76/79/572637679.db2.gz	VNHPDCLMZPQYNB-BIIVOSGPSA-N	0	0	169.224	0.306	10	30		ACEERN
CCOC(=O)NC[C@@H](C)C#N	54157566	572637693	/nfs/dbraw/zinc/63/76/93/572637693.db2.gz	ZIHZGAWKRLYDFF-LURJTMIESA-N	0	0	156.185	0.892	10	30		ACEERN
C=C(CO)C(=O)NCCCCF	308083467	572637701	/nfs/dbraw/zinc/63/77/01/572637701.db2.gz	LKSFUYSMMJFJKR-UHFFFAOYSA-N	0	0	175.203	0.401	10	30		ACEERN
C=C[C@@H](C)[C@H](CO)[C@H](C)O	306438763	572637735	/nfs/dbraw/zinc/63/77/35/572637735.db2.gz	GMYRBJWMVTZXPH-CSMHCCOUSA-N	0	0	144.214	0.798	10	30		ACEERN
C#CCOC(=O)c1ncoc1C	307621571	572637763	/nfs/dbraw/zinc/63/77/63/572637763.db2.gz	BLMYQOAWXSMTBL-UHFFFAOYSA-N	0	0	165.148	0.773	10	30		ACEERN
COC(=O)c1cc([C@H](N)CC#N)co1	238377806	572637771	/nfs/dbraw/zinc/63/77/71/572637771.db2.gz	DAXBCBUVHUCSMJ-SSDOTTSWSA-N	0	0	194.190	0.980	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CC[C@H](O)C1	306433878	572637800	/nfs/dbraw/zinc/63/78/00/572637800.db2.gz	YFWXRKHINWBNRE-IUCAKERBSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CC[C@]1(C)CC(=O)[C@H](O)[C@H](O)C1	306486616	572637803	/nfs/dbraw/zinc/63/78/03/572637803.db2.gz	SNFJRTBQNDUGAF-QNSHHTMESA-N	0	0	184.235	0.654	10	30		ACEERN
COC(=O)[C@](C)(C=O)CCC(C)=O	238376218	572637816	/nfs/dbraw/zinc/63/78/16/572637816.db2.gz	LRSRPNJWZHBYSI-VIFPVBQESA-N	0	0	186.207	0.734	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@@H]1CCO	306466662	572637827	/nfs/dbraw/zinc/63/78/27/572637827.db2.gz	PQAZBUZGQIJIJL-HLTSFMKQSA-N	0	0	156.225	0.942	10	30		ACEERN
C=C1CO[C@@H]2[C@H](C)O[C@@H](O)C[C@H]12	307678636	572637835	/nfs/dbraw/zinc/63/78/35/572637835.db2.gz	LFEYMDDFGUEGKV-JQCXWYLXSA-N	0	0	170.208	0.685	10	30		ACEERN
C#Cc1cc(CO)no1	307627820	572637837	/nfs/dbraw/zinc/63/78/37/572637837.db2.gz	LRMVGWZVUQCMMK-UHFFFAOYSA-N	0	0	123.111	0.148	10	30		ACEERN
C=C(C(N)=O)[C@H](OC)C(C)C	222457389	572637859	/nfs/dbraw/zinc/63/78/59/572637859.db2.gz	BRDMFAIABZJWKJ-SSDOTTSWSA-N	0	0	157.213	0.699	10	30		ACEERN
C#CCCC(=O)N1CC2(CCO2)C1	306418701	572637908	/nfs/dbraw/zinc/63/79/08/572637908.db2.gz	VORHFEUGMGZDGO-UHFFFAOYSA-N	0	0	179.219	0.401	10	30		ACEERN
C#CCONC(=O)c1c(C)n[nH]c1C	306402122	572637914	/nfs/dbraw/zinc/63/79/14/572637914.db2.gz	DJBVNQXNOCCZTL-UHFFFAOYSA-N	0	0	193.206	0.321	10	30		ACEERN
N#CCCNC(=O)[C@@H]1CCOC1	54156774	572637921	/nfs/dbraw/zinc/63/79/21/572637921.db2.gz	BINZRYAVVMUBTF-SSDOTTSWSA-N	0	0	168.196	0.053	10	30		ACEERN
O=Cc1cccnc1C#CCO	198331933	572637985	/nfs/dbraw/zinc/63/79/85/572637985.db2.gz	BUQSZAPYIMXWLH-UHFFFAOYSA-N	0	0	161.160	0.238	10	30		ACEERN
CC#CC(=O)NC[C@@H](O)C(C)(C)C	306486289	572638083	/nfs/dbraw/zinc/63/80/83/572638083.db2.gz	IAVOHWKHZOISJO-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CC[C@H](CO)NC(=S)NC	307692565	572638108	/nfs/dbraw/zinc/63/81/08/572638108.db2.gz	RULRACRNPCEHFA-ZCFIWIBFSA-N	0	0	174.269	0.017	10	30		ACEERN
C#C[C@@H]1O[C@H]([C@H](C)[C@H]2CO2)C[C@@H]1O	306408941	572638142	/nfs/dbraw/zinc/63/81/42/572638142.db2.gz	IGSVDXOLLIHARL-BQHMLIOBSA-N	0	0	182.219	0.173	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@@](C)(O)[C@@H]1O	307642011	572638170	/nfs/dbraw/zinc/63/81/70/572638170.db2.gz	JDBLGHLBJABCEH-DOLQZWNJSA-N	0	0	186.251	0.852	10	30		ACEERN
C=C1C[C@H](O)[C@H](C)[C@H](O)C1=C	306435770	572638229	/nfs/dbraw/zinc/63/82/29/572638229.db2.gz	BOMHPCXTIJKSRE-XHNCKOQMSA-N	0	0	154.209	0.860	10	30		ACEERN
CO[C@@H](CC=O)[C@@H]1COC(C)(C)O1	238375881	572638266	/nfs/dbraw/zinc/63/82/66/572638266.db2.gz	DYLVWFQWEIHINQ-YUMQZZPRSA-N	0	0	188.223	0.742	10	30		ACEERN
C#CCONCc1cnsn1	307656659	572638365	/nfs/dbraw/zinc/63/83/65/572638365.db2.gz	QQKLQILCBPQRHA-UHFFFAOYSA-N	0	0	169.209	0.193	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N[C@H](C)C#C	306451310	572638406	/nfs/dbraw/zinc/63/84/06/572638406.db2.gz	WFIHKYSNHNLTOS-RKDXNWHRSA-N	0	0	178.235	0.719	10	30		ACEERN
C[C@H]1CN(C)[C@@H](CC#N)C(=O)N1C	251804796	572638476	/nfs/dbraw/zinc/63/84/76/572638476.db2.gz	YGKWJAJIAHKOAY-YUMQZZPRSA-N	0	0	181.239	0.061	10	30		ACEERN
C#CCON[C@@H](C)C1CC1	306476329	572638482	/nfs/dbraw/zinc/63/84/82/572638482.db2.gz	VNWMTVCKYGYCCN-ZETCQYMHSA-N	0	0	139.198	0.939	10	30		ACEERN
CCCC[C@H](O)CC#CCO	307655005	572638497	/nfs/dbraw/zinc/63/84/97/572638497.db2.gz	NPBRMPBKYOVHIP-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
C=C1[C@@H](CO)[C@H]1COC(C)=O	307656626	572638524	/nfs/dbraw/zinc/63/85/24/572638524.db2.gz	QNIPMGVFCORGSX-SFYZADRCSA-N	0	0	156.181	0.344	10	30		ACEERN
N#CCCNS(=O)(=O)C(F)F	54157706	572638591	/nfs/dbraw/zinc/63/85/91/572638591.db2.gz	VYMHXWCVPBJKSP-UHFFFAOYSA-N	0	0	184.167	0.042	10	30		ACEERN
COC(=O)[C@@](C)(C#N)C(C)(C)C=O	238375704	572638597	/nfs/dbraw/zinc/63/85/97/572638597.db2.gz	WKNAZMRIKMZUMY-SECBINFHSA-N	0	0	183.207	0.914	10	30		ACEERN
C=CC[C@@](C)(C=O)C(=O)OC	238376137	572638626	/nfs/dbraw/zinc/63/86/26/572638626.db2.gz	XGBUUULPMVYYBV-QMMMGPOBSA-N	0	0	156.181	0.941	10	30		ACEERN
C[C@H](CC#N)N1CCC[C@@H]1C(N)=O	48246640	572638695	/nfs/dbraw/zinc/63/86/95/572638695.db2.gz	OJLCRVUAELXUEF-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
COC(=O)[C@](C)(C=O)CCC#N	238376202	572638727	/nfs/dbraw/zinc/63/87/27/572638727.db2.gz	PRCMTGHOTVQWTA-QMMMGPOBSA-N	0	0	169.180	0.668	10	30		ACEERN
C=CCOCCNC#N	306439828	572642387	/nfs/dbraw/zinc/64/23/87/572642387.db2.gz	HLMPBUHWGUBYJV-UHFFFAOYSA-N	0	0	126.159	0.260	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCN(C)C[C@H]1C	301020663	572638799	/nfs/dbraw/zinc/63/87/99/572638799.db2.gz	KAXGNYCBQREMQP-BDAKNGLRSA-N	0	0	198.266	0.262	10	30		ACEERN
C=C(C)CC(=O)NC[C@H](C)O	307608171	572638836	/nfs/dbraw/zinc/63/88/36/572638836.db2.gz	CVQWNDDZQNBPOV-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
CC(C)=CC(=O)c1cn(C)nn1	307679467	572638842	/nfs/dbraw/zinc/63/88/42/572638842.db2.gz	REPHABQVRMRXQW-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
C=C[C@H](C(=O)[O-])N1CCC[C@H]([NH3+])C1	301053587	572638844	/nfs/dbraw/zinc/63/88/44/572638844.db2.gz	YNRAPNUCBKGXDO-JGVFFNPUSA-N	0	0	184.239	0.049	10	30		ACEERN
C#CCCN1CC(OCC)C1	307651566	572638854	/nfs/dbraw/zinc/63/88/54/572638854.db2.gz	ITNXPQRUTGPBOW-UHFFFAOYSA-N	0	0	153.225	0.730	10	30		ACEERN
C#CC[C@H](CO)[C@H](C)[C@H](C)O	307658108	572638863	/nfs/dbraw/zinc/63/88/63/572638863.db2.gz	SGJVMEVGZZIGTI-HRDYMLBCSA-N	0	0	156.225	0.635	10	30		ACEERN
COC(=O)c1cc([C@@H](N)CC#N)co1	238377073	572638884	/nfs/dbraw/zinc/63/88/84/572638884.db2.gz	DAXBCBUVHUCSMJ-ZETCQYMHSA-N	0	0	194.190	0.980	10	30		ACEERN
C=C(CC)CNCC(=O)OC	85056885	572639290	/nfs/dbraw/zinc/63/92/90/572639290.db2.gz	ASPOKDXZYJOZIP-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C#CCCS(=O)(=O)CC1CC1	307688242	572638929	/nfs/dbraw/zinc/63/89/29/572638929.db2.gz	LQPGWULGCRCHHT-UHFFFAOYSA-N	0	0	172.249	0.835	10	30		ACEERN
C#CCCC(=O)[C@@H]1NCCO[C@H]1C	306403906	572639047	/nfs/dbraw/zinc/63/90/47/572639047.db2.gz	UANKKYYRUGTTHT-WCBMZHEXSA-N	0	0	181.235	0.346	10	30		ACEERN
N#CCCNC(=O)[C@H]1CCOC1	54156776	572639065	/nfs/dbraw/zinc/63/90/65/572639065.db2.gz	BINZRYAVVMUBTF-ZETCQYMHSA-N	0	0	168.196	0.053	10	30		ACEERN
C#C[C@H](C)OC(=O)C1CC(=O)C1	306417867	572639073	/nfs/dbraw/zinc/63/90/73/572639073.db2.gz	UJCLSCWNXSBFBM-LURJTMIESA-N	0	0	166.176	0.530	10	30		ACEERN
C#CCOC(=O)[C@H]1OCC[C@@H]1C	306425749	572639142	/nfs/dbraw/zinc/63/91/42/572639142.db2.gz	JQUMXMCOQDBOCG-YUMQZZPRSA-N	0	0	168.192	0.588	10	30		ACEERN
C#C[C@@H](O)c1ncccc1F	306446386	572639197	/nfs/dbraw/zinc/63/91/97/572639197.db2.gz	USMRTHZRNLLVSW-SSDOTTSWSA-N	0	0	151.140	0.887	10	30		ACEERN
C#CCONCC(C)C	306480911	572639272	/nfs/dbraw/zinc/63/92/72/572639272.db2.gz	JQNSULGKTQEOGG-UHFFFAOYSA-N	0	0	127.187	0.797	10	30		ACEERN
COC(=O)NCCCC#N	54138192	572639276	/nfs/dbraw/zinc/63/92/76/572639276.db2.gz	BPNNBSSGSSWCHV-UHFFFAOYSA-N	0	0	142.158	0.646	10	30		ACEERN
C[C@@H]1CN(C)[C@@H](CC#N)C(=O)N1C	251804795	572639540	/nfs/dbraw/zinc/63/95/40/572639540.db2.gz	YGKWJAJIAHKOAY-SFYZADRCSA-N	0	0	181.239	0.061	10	30		ACEERN
C=C(COC)[C@H](C)O	307601658	572639590	/nfs/dbraw/zinc/63/95/90/572639590.db2.gz	VFHISFMCEOLBRY-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C=CCN1CCC[C@@]12CCOC2=O	307689109	572639647	/nfs/dbraw/zinc/63/96/47/572639647.db2.gz	GHNWESRYPPYDTN-JTQLQIEISA-N	0	0	181.235	0.954	10	30		ACEERN
CO[C@H](C#CCCO)CCCCO	238376861	572639650	/nfs/dbraw/zinc/63/96/50/572639650.db2.gz	UYYSZZVAVTZDHV-JTQLQIEISA-N	0	0	186.251	0.550	10	30		ACEERN
CCONCC#CCOC	306485071	572639692	/nfs/dbraw/zinc/63/96/92/572639692.db2.gz	SOHZYLNPNLFMNM-UHFFFAOYSA-N	0	0	143.186	0.177	10	30		ACEERN
C#CCNC(=O)N(C)CC=C	307665717	572639712	/nfs/dbraw/zinc/63/97/12/572639712.db2.gz	BDNMLXMQXNTRLQ-UHFFFAOYSA-N	0	0	152.197	0.447	10	30		ACEERN
C=C1CCCN(CC(=O)OC)C1	307694460	572639768	/nfs/dbraw/zinc/63/97/68/572639768.db2.gz	WTOXVVQJMGNZAZ-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
C#CCCNC(=O)c1cnoc1	306476181	572639793	/nfs/dbraw/zinc/63/97/93/572639793.db2.gz	INKZEMBDGNXSMU-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
C=C(C(N)=O)[C@@H](OC)C(C)C	222457341	572639926	/nfs/dbraw/zinc/63/99/26/572639926.db2.gz	BRDMFAIABZJWKJ-ZETCQYMHSA-N	0	0	157.213	0.699	10	30		ACEERN
C#CCNS(=O)(=O)[C@@H](C)CC	307677399	572640021	/nfs/dbraw/zinc/64/00/21/572640021.db2.gz	LNWZNYKIRRLVOY-ZETCQYMHSA-N	0	0	175.253	0.338	10	30		ACEERN
C=C[C@@H](CO)NCc1c[nH]cn1	308083798	572640033	/nfs/dbraw/zinc/64/00/33/572640033.db2.gz	LNWUYDVTEOAHNV-ZETCQYMHSA-N	0	0	167.212	0.046	10	30		ACEERN
C#CCCC(=O)N1CCCOCC1	307696932	572640066	/nfs/dbraw/zinc/64/00/66/572640066.db2.gz	FOBQYOUOIHVEAB-UHFFFAOYSA-N	0	0	181.235	0.649	10	30		ACEERN
C[C@@H](CC#N)N1CCC(C(N)=O)CC1	48208966	572640149	/nfs/dbraw/zinc/64/01/49/572640149.db2.gz	DWIRCUQOIGOQAI-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
C#CC[C@H](C)OC(=O)[C@H](C)O	307613148	572640210	/nfs/dbraw/zinc/64/02/10/572640210.db2.gz	LHRSKIQCJCVHBQ-BQBZGAKWSA-N	0	0	156.181	0.322	10	30		ACEERN
C[C@H](CC#N)N1CCC(O)CC1	48209000	572640374	/nfs/dbraw/zinc/64/03/74/572640374.db2.gz	MLXOFYOGXCMTBB-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
C=CCONC[C@H](O)CF	307625292	572640401	/nfs/dbraw/zinc/64/04/01/572640401.db2.gz	JMCUHFOJYLEUOC-ZCFIWIBFSA-N	0	0	149.165	0.024	10	30		ACEERN
C#CCOC(=O)[C@@H]1OCC[C@@H]1C	306425748	572640442	/nfs/dbraw/zinc/64/04/42/572640442.db2.gz	JQUMXMCOQDBOCG-JGVFFNPUSA-N	0	0	168.192	0.588	10	30		ACEERN
CC#CC(=O)N(C)[C@@H]1CCCOC1	306436795	572640447	/nfs/dbraw/zinc/64/04/47/572640447.db2.gz	GTGKYPIASMDTGD-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CC[C@@H](C)OC(=O)[C@H](C)O	307613149	572640469	/nfs/dbraw/zinc/64/04/69/572640469.db2.gz	LHRSKIQCJCVHBQ-RQJHMYQMSA-N	0	0	156.181	0.322	10	30		ACEERN
COC(=O)C1(CC=O)CCC(=O)CC1	238373077	572641209	/nfs/dbraw/zinc/64/12/09/572641209.db2.gz	FZHZOFGIXMVCJQ-UHFFFAOYSA-N	0	0	198.218	0.878	10	30		ACEERN
C=C(C)[C@@H](CO)NOC	307674900	572640504	/nfs/dbraw/zinc/64/05/04/572640504.db2.gz	CUDTZXNCPFSKLB-ZCFIWIBFSA-N	0	0	131.175	0.074	10	30		ACEERN
COC(=O)[C@](C)(CCC=O)C(C)=O	238373992	572640530	/nfs/dbraw/zinc/64/05/30/572640530.db2.gz	AQJCHFZETRWZCG-SECBINFHSA-N	0	0	186.207	0.734	10	30		ACEERN
C=C[C@@H](C)[C@H](O)C[C@@H](C)O	306475000	572640543	/nfs/dbraw/zinc/64/05/43/572640543.db2.gz	PRZHHZNJJDZRKN-BWZBUEFSSA-N	0	0	144.214	0.940	10	30		ACEERN
CCOC(=O)NC[C@H](C)C#N	54157567	572640589	/nfs/dbraw/zinc/64/05/89/572640589.db2.gz	ZIHZGAWKRLYDFF-ZCFIWIBFSA-N	0	0	156.185	0.892	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@H](C)O	306418612	572640642	/nfs/dbraw/zinc/64/06/42/572640642.db2.gz	VHZFKYLVRIJSEO-FSPLSTOPSA-N	0	0	144.170	0.485	10	30		ACEERN
C[C@H](CC#N)N1CCC(C(N)=O)CC1	48208969	572640684	/nfs/dbraw/zinc/64/06/84/572640684.db2.gz	DWIRCUQOIGOQAI-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
C=C(C)CCN(CCO)OC	307851321	572640686	/nfs/dbraw/zinc/64/06/86/572640686.db2.gz	AODMVFXYHRRESL-UHFFFAOYSA-N	0	0	159.229	0.808	10	30		ACEERN
C#C/C=C/C=C(\C)C(=O)N[C@@H](C)CO	238374396	572641238	/nfs/dbraw/zinc/64/12/38/572641238.db2.gz	UZIBAQNZXGQXQT-OLJSCQNGSA-N	0	0	193.246	0.619	10	30		ACEERN
C=C[C@H](O)[C@]12C[C@@H]3CC[C@H](OC1=O)[C@H]32	307650662	572640766	/nfs/dbraw/zinc/64/07/66/572640766.db2.gz	QTIGAJMNGXEBQV-BESMBUEOSA-N	0	0	194.230	0.875	10	30		ACEERN
Cc1c(N)cnn1CCC#N	48218380	572640820	/nfs/dbraw/zinc/64/08/20/572640820.db2.gz	SDYQPULFFRZRMU-UHFFFAOYSA-N	0	0	150.185	0.687	10	30		ACEERN
C=CC[C@H](CO)C[C@@H](O)COC	238378245	572640844	/nfs/dbraw/zinc/64/08/44/572640844.db2.gz	LAMGLVHOOFZVIV-DTWKUNHWSA-N	0	0	174.240	0.568	10	30		ACEERN
C=C[C@H](C)N1C(=O)N[C@@H](CC)C1=O	306498245	572640871	/nfs/dbraw/zinc/64/08/71/572640871.db2.gz	TVHAVDZUPMMSFP-BQBZGAKWSA-N	0	0	182.223	0.891	10	30		ACEERN
C#C[C@](C)(O)[C@@H](C)[C@H](C)O	306422509	572641002	/nfs/dbraw/zinc/64/10/02/572641002.db2.gz	FIEKTXYUTXQOCX-FXQIFTODSA-N	0	0	142.198	0.388	10	30		ACEERN
C=C[C@H](C)[C@H](OC(C)=O)[C@@H]1O[C@@H]1C=O	238374321	572641040	/nfs/dbraw/zinc/64/10/40/572641040.db2.gz	INMIVRFREGFEEG-QRYDPKPESA-N	0	0	198.218	0.707	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)C(=O)c1cccn1C	238378277	572641043	/nfs/dbraw/zinc/64/10/43/572641043.db2.gz	CPDSIKZABABNFD-IONNQARKSA-N	0	0	195.218	0.404	10	30		ACEERN
COC(=O)/C=C\[C@H](C)CC=O	307851528	572641114	/nfs/dbraw/zinc/64/11/14/572641114.db2.gz	AJEFBSUCTZDZBK-AVALRIAPSA-N	0	0	156.181	0.941	10	30		ACEERN
C[C@H](CC#N)N1C(=O)CCC1=O	48246965	572641146	/nfs/dbraw/zinc/64/11/46/572641146.db2.gz	HSNZWBKZXWPLJZ-ZCFIWIBFSA-N	0	0	166.180	0.438	10	30		ACEERN
C#CCCC(=O)[C@H]1NCCO[C@@H]1C	306403904	572641155	/nfs/dbraw/zinc/64/11/55/572641155.db2.gz	UANKKYYRUGTTHT-SCZZXKLOSA-N	0	0	181.235	0.346	10	30		ACEERN
C#CC#CC#C[C@H](O)C(C)C	306429950	572641176	/nfs/dbraw/zinc/64/11/76/572641176.db2.gz	LBCMIQAFGSRNIA-JTQLQIEISA-N	0	0	146.189	0.643	10	30		ACEERN
C=CC[C@@H]1C(=O)OC[C@@H](C)[C@@H]1O	306451505	572641396	/nfs/dbraw/zinc/64/13/96/572641396.db2.gz	SITHWYXIZWSZLX-CSMHCCOUSA-N	0	0	170.208	0.733	10	30		ACEERN
C=CCNCc1cnns1	306480200	572642462	/nfs/dbraw/zinc/64/24/62/572642462.db2.gz	IGGHEMNTUGLNQM-UHFFFAOYSA-N	0	0	155.226	0.814	10	30		ACEERN
COC(=O)c1cc[nH]c1[C@@H](N)CC#N	238378405	572641608	/nfs/dbraw/zinc/64/16/08/572641608.db2.gz	SPOPEKVSBJHECV-ZETCQYMHSA-N	0	0	193.206	0.715	10	30		ACEERN
C#CCn1cnc2c(c1=O)CCC2	307646713	572641627	/nfs/dbraw/zinc/64/16/27/572641627.db2.gz	NCGVZCUPBXHPBZ-UHFFFAOYSA-N	0	0	174.203	0.365	10	30		ACEERN
CC#CC(=O)N1CC(C2CC2)C1	306482694	572641644	/nfs/dbraw/zinc/64/16/44/572641644.db2.gz	ONOFBYSJKKGZQX-UHFFFAOYSA-N	0	0	163.220	0.878	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1C[C@@H]1CC	307652450	572641683	/nfs/dbraw/zinc/64/16/83/572641683.db2.gz	JXGHQVLOOFZXFV-YIZRAAEISA-N	0	0	152.241	0.888	10	30		ACEERN
C[C@H](CC#N)N1CCC(CO)CC1	48246655	572641707	/nfs/dbraw/zinc/64/17/07/572641707.db2.gz	PJVNIDOTHVYMJS-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
C=C1[C@@H](CO)[C@@H]1COC(C)=O	307656624	572642525	/nfs/dbraw/zinc/64/25/25/572642525.db2.gz	QNIPMGVFCORGSX-HTQZYQBOSA-N	0	0	156.181	0.344	10	30		ACEERN
N#Cc1cc2c(cc1O)C(=O)CO2	714116050	572642526	/nfs/dbraw/zinc/64/25/26/572642526.db2.gz	KSZTYOWTVRIDBC-UHFFFAOYSA-N	0	0	175.143	0.839	10	30		ACEERN
N#CCNC(=O)/C=C\C1CCC1	308082256	572642529	/nfs/dbraw/zinc/64/25/29/572642529.db2.gz	KKZGASKRRSLSKK-PLNGDYQASA-N	0	0	164.208	0.982	10	30		ACEERN
C=C[C@H](O)[C@@H]1C(=O)[C@H]2CC=C[C@H]21	306444666	572641864	/nfs/dbraw/zinc/64/18/64/572641864.db2.gz	RZWVUKCYJMQYOY-RYPBNFRJSA-N	0	0	164.204	0.925	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)C(=O)OC(C)(C)C	238378242	572641908	/nfs/dbraw/zinc/64/19/08/572641908.db2.gz	CZMWVIJAOHFLKF-NKWVEPMBSA-N	0	0	188.223	0.524	10	30		ACEERN
C#CCNC(=O)NC(C)(C)C(F)F	306425972	572646779	/nfs/dbraw/zinc/64/67/79/572646779.db2.gz	HWNQCWXXBMYJSL-UHFFFAOYSA-N	0	0	190.193	0.963	10	30		ACEERN
C=C[C@H](CO)[N-]C(=O)C(F)(F)Cl	308084236	572641967	/nfs/dbraw/zinc/64/19/67/572641967.db2.gz	MHGMDVCUCHJLKI-SCSAIBSYSA-N	0	0	199.584	0.481	10	30		ACEERN
C[C@H](CC#N)n1cncn1	48246953	572641997	/nfs/dbraw/zinc/64/19/97/572641997.db2.gz	BWEAMQWWDIYMQA-ZCFIWIBFSA-N	0	0	136.158	0.753	10	30		ACEERN
C#CC(C)(C)OC[C@@H](O)COC	238378052	572642008	/nfs/dbraw/zinc/64/20/08/572642008.db2.gz	KRJRQKOAFVFVKO-QMMMGPOBSA-N	0	0	172.224	0.422	10	30		ACEERN
C#CC[C@H](OC)OCCOCCO	238374391	572642053	/nfs/dbraw/zinc/64/20/53/572642053.db2.gz	OZYREFCPQFHFJD-SECBINFHSA-N	0	0	188.223	0.008	10	30		ACEERN
C=C[C@@H](CO)[N-]C(=O)C(F)(F)Cl	308084234	572642082	/nfs/dbraw/zinc/64/20/82/572642082.db2.gz	MHGMDVCUCHJLKI-BYPYZUCNSA-N	0	0	199.584	0.481	10	30		ACEERN
C=C(C)[C@@]12CC[C@@](C)(O1)[C@H](O)[C@@H]2O	307680690	572642101	/nfs/dbraw/zinc/64/21/01/572642101.db2.gz	OYJGAIQOGCDXKQ-UTINFBMNSA-N	0	0	184.235	0.606	10	30		ACEERN
CC(C)S(=O)(=O)NCCC#N	54157668	572642105	/nfs/dbraw/zinc/64/21/05/572642105.db2.gz	REPXHNFSUZFVPK-UHFFFAOYSA-N	0	0	176.241	0.228	10	30		ACEERN
C#CCNC(C)(C)[C@](C)(C#N)OC	238374408	572642157	/nfs/dbraw/zinc/64/21/57/572642157.db2.gz	YSXFIRWQDZAEPL-JTQLQIEISA-N	0	0	180.251	0.916	10	30		ACEERN
NC(=S)NN=C1C[C@@H]2C=CC[C@@H]12	308082248	572642164	/nfs/dbraw/zinc/64/21/64/572642164.db2.gz	KKQYHNSFTZQFKI-NTSWFWBYSA-N	0	0	181.264	0.772	10	30		ACEERN
Cc1c(C=O)cnn1CCC#N	48218294	572642167	/nfs/dbraw/zinc/64/21/67/572642167.db2.gz	VNYSJDJILVQQFD-UHFFFAOYSA-N	0	0	163.180	0.918	10	30		ACEERN
C=C(C)[C@]1(C)C[C@@H](O)C(=O)O1	306431271	572642179	/nfs/dbraw/zinc/64/21/79/572642179.db2.gz	LVNKMOMWJWHBOV-SVRRBLITSA-N	0	0	156.181	0.629	10	30		ACEERN
C#CC[C@]1(CO)CCC(=O)C[C@@H]1CO	307699319	572642248	/nfs/dbraw/zinc/64/22/48/572642248.db2.gz	JVKYSSCZPQGQCP-MWLCHTKSSA-N	0	0	196.246	0.350	10	30		ACEERN
C=C1C(=O)O[C@H](CC)[C@@H]1O	306472529	572642261	/nfs/dbraw/zinc/64/22/61/572642261.db2.gz	FFCRXRJPVJPOJE-PHDIDXHHSA-N	0	0	142.154	0.239	10	30		ACEERN
NC(=S)NN=C1C[C@H]2C=CC[C@H]12	308082252	572642283	/nfs/dbraw/zinc/64/22/83/572642283.db2.gz	KKQYHNSFTZQFKI-RITPCOANSA-N	0	0	181.264	0.772	10	30		ACEERN
COC(=O)C[C@@H]1CC(=O)C[C@@H](C=O)C1	238373649	572642287	/nfs/dbraw/zinc/64/22/87/572642287.db2.gz	JRCGVNMMLBSBMI-YUMQZZPRSA-N	0	0	198.218	0.734	10	30		ACEERN
C=CC[C@](C)(C=O)C(=O)OC	238373702	572642357	/nfs/dbraw/zinc/64/23/57/572642357.db2.gz	XGBUUULPMVYYBV-MRVPVSSYSA-N	0	0	156.181	0.941	10	30		ACEERN
COC[C@H](O)CO[C@H](C)CC#N	238378131	572642390	/nfs/dbraw/zinc/64/23/90/572642390.db2.gz	GEYGZRBXNDCQTB-SFYZADRCSA-N	0	0	173.212	0.312	10	30		ACEERN
COC(=O)[C@@](C)(C=O)CCC(C)=O	238373808	572642398	/nfs/dbraw/zinc/64/23/98/572642398.db2.gz	LRSRPNJWZHBYSI-SECBINFHSA-N	0	0	186.207	0.734	10	30		ACEERN
COC(=O)C[C@@H]1CC(=O)C[C@H](C=O)C1	238373224	572642492	/nfs/dbraw/zinc/64/24/92/572642492.db2.gz	JRCGVNMMLBSBMI-JGVFFNPUSA-N	0	0	198.218	0.734	10	30		ACEERN
C=CC(=O)NOCC(=C)C	307694097	572642751	/nfs/dbraw/zinc/64/27/51/572642751.db2.gz	ZBXXPYCOBPPGTK-UHFFFAOYSA-N	0	0	141.170	0.796	10	30		ACEERN
C#CC(=O)N(C)CCC(C)=O	307682733	572642781	/nfs/dbraw/zinc/64/27/81/572642781.db2.gz	FWHUZVRADFPQBE-UHFFFAOYSA-N	0	0	153.181	0.057	10	30		ACEERN
C#CC(=O)NCC[C@@H](C)SC	307695151	572642782	/nfs/dbraw/zinc/64/27/82/572642782.db2.gz	ZNFYWHGPVYYYFT-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
COC(=O)/C=C\[C@@H](C)CC=O	307851532	572642788	/nfs/dbraw/zinc/64/27/88/572642788.db2.gz	AJEFBSUCTZDZBK-KFOINNEUSA-N	0	0	156.181	0.941	10	30		ACEERN
C=C(CC)C[NH+]1CC(C(=O)[O-])C1	85060187	572642796	/nfs/dbraw/zinc/64/27/96/572642796.db2.gz	CBSMTZWUGRTVJY-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
C=CC#CC(C)(C)OC[C@@H](O)COC	238378066	572642810	/nfs/dbraw/zinc/64/28/10/572642810.db2.gz	ISAKEYLNTUFRPI-JTQLQIEISA-N	0	0	198.262	0.978	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CCCOC[C@H]1C	307691987	572642981	/nfs/dbraw/zinc/64/29/81/572642981.db2.gz	QVQBQAZPTXPOMV-RKDXNWHRSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@H](CC#N)N1C(=O)CCCC1=O	48247012	572643016	/nfs/dbraw/zinc/64/30/16/572643016.db2.gz	CGJRCJLEMLQOFE-SSDOTTSWSA-N	0	0	180.207	0.828	10	30		ACEERN
C[C@H]1COC(=O)CN1[C@H](C)CC#N	251796920	572643256	/nfs/dbraw/zinc/64/32/56/572643256.db2.gz	NSSMIUWDUYBNFX-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
CCS(=O)(=O)[C@H](C)C(C)=NO	307852876	572643264	/nfs/dbraw/zinc/64/32/64/572643264.db2.gz	BEKIJPDIYGUEOB-ZCFIWIBFSA-N	0	0	179.241	0.660	10	30		ACEERN
CC#CC(=O)N[C@H](C)/C=C/CO	306487722	572643317	/nfs/dbraw/zinc/64/33/17/572643317.db2.gz	UINCAXKCWOIOHH-YZCDNWJKSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(C)[C@@]1(C)C[C@@H](O)C(=O)O1	306431266	572643405	/nfs/dbraw/zinc/64/34/05/572643405.db2.gz	LVNKMOMWJWHBOV-HTRCEHHLSA-N	0	0	156.181	0.629	10	30		ACEERN
C=CCn1c(C)csc1=NN	256011310	572643415	/nfs/dbraw/zinc/64/34/15/572643415.db2.gz	XMOUVRUFCQSRNZ-UHFFFAOYSA-N	0	0	169.253	0.818	10	30		ACEERN
C[C@H]1CN(CCO)C[C@@H](C#N)C12CC2	251776932	572643461	/nfs/dbraw/zinc/64/34/61/572643461.db2.gz	VTCCSWGSGLUKQF-VHSXEESVSA-N	0	0	194.278	0.850	10	30		ACEERN
C=C(CC)CNCc1nncn1C	85058276	572643556	/nfs/dbraw/zinc/64/35/56/572643556.db2.gz	ATEINYVVMDEGNH-UHFFFAOYSA-N	0	0	180.255	0.871	10	30		ACEERN
CCCN1CCNCC1=NO	256009977	572643573	/nfs/dbraw/zinc/64/35/73/572643573.db2.gz	WWFVHLIIQYTVOE-UHFFFAOYSA-N	0	0	157.217	0.089	10	30		ACEERN
CC(C)N1C[C@H](C)NC(=O)[C@@H]1CC#N	251780067	572643661	/nfs/dbraw/zinc/64/36/61/572643661.db2.gz	WBVGFZSYDKXJGJ-IUCAKERBSA-N	0	0	195.266	0.497	10	30		ACEERN
CO[C@@H](CC(C)=O)O[C@H](C)C=O	238374883	572643662	/nfs/dbraw/zinc/64/36/62/572643662.db2.gz	AOQWUVQDMDZKID-HTQZYQBOSA-N	0	0	174.196	0.542	10	30		ACEERN
CC(C)N1C[C@@H](C)NC(=O)[C@@H]1CC#N	251780066	572643670	/nfs/dbraw/zinc/64/36/70/572643670.db2.gz	WBVGFZSYDKXJGJ-BDAKNGLRSA-N	0	0	195.266	0.497	10	30		ACEERN
N#CCCCC(=O)OC1COC1	308082312	572643695	/nfs/dbraw/zinc/64/36/95/572643695.db2.gz	KOXNMJQFEUNANO-UHFFFAOYSA-N	0	0	169.180	0.622	10	30		ACEERN
C=C[C@]12OCC[C@H]1C[C@@H]2CO	306464005	572643697	/nfs/dbraw/zinc/64/36/97/572643697.db2.gz	AJXIALZFHZBJFB-YIZRAAEISA-N	0	0	154.209	0.960	10	30		ACEERN
CO[C@@H](CC(C)=O)O[C@@H](C)C=O	238374869	572643788	/nfs/dbraw/zinc/64/37/88/572643788.db2.gz	AOQWUVQDMDZKID-JGVFFNPUSA-N	0	0	174.196	0.542	10	30		ACEERN
C=C[C@H](C)ON[C@@H]1CCOC1	307648374	572643836	/nfs/dbraw/zinc/64/38/36/572643836.db2.gz	DVKIQGRFRUAVJY-JGVFFNPUSA-N	0	0	157.213	0.871	10	30		ACEERN
C#CCN(C)C(=O)C1=COCCC1	306424686	572643841	/nfs/dbraw/zinc/64/38/41/572643841.db2.gz	BXHALQGBIXIKCB-UHFFFAOYSA-N	0	0	179.219	0.772	10	30		ACEERN
NC(=S)NN=C1C[C@H]2C=CC[C@@H]12	308082250	572643866	/nfs/dbraw/zinc/64/38/66/572643866.db2.gz	KKQYHNSFTZQFKI-PHDIDXHHSA-N	0	0	181.264	0.772	10	30		ACEERN
C#CC(=O)N(C)Cc1cc(C)on1	307638092	572643871	/nfs/dbraw/zinc/64/38/71/572643871.db2.gz	ZMBFLZSOQIELRF-UHFFFAOYSA-N	0	0	178.191	0.575	10	30		ACEERN
C=C1CO[C@@H]2[C@H](C)O[C@H](O)C[C@@H]12	307678642	572643899	/nfs/dbraw/zinc/64/38/99/572643899.db2.gz	LFEYMDDFGUEGKV-XSPKLOCKSA-N	0	0	170.208	0.685	10	30		ACEERN
CCS(=O)(=O)[C@@H](C)C(C)=NO	307852870	572643918	/nfs/dbraw/zinc/64/39/18/572643918.db2.gz	BEKIJPDIYGUEOB-LURJTMIESA-N	0	0	179.241	0.660	10	30		ACEERN
C/C=C/CCC(=O)NCC=O	307852991	572643932	/nfs/dbraw/zinc/64/39/32/572643932.db2.gz	BYMSRAQAPZIWGL-NSCUHMNNSA-N	0	0	155.197	0.658	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@@H]2OCC=C[C@H]2O1	306483130	572646076	/nfs/dbraw/zinc/64/60/76/572646076.db2.gz	OTUYMBXYMYHRKZ-JXUBOQSCSA-N	0	0	182.219	0.646	10	30		ACEERN
C=C1C(=O)O[C@@]2(C)C=C[C@H](O)C[C@@H]12	307675652	572644019	/nfs/dbraw/zinc/64/40/19/572644019.db2.gz	GARPCYQXWZMCOM-NRPADANISA-N	0	0	180.203	0.795	10	30		ACEERN
C=CC[C@](C)(O)[C@H](O)[C@H](C)O	307661389	572644026	/nfs/dbraw/zinc/64/40/26/572644026.db2.gz	UZIRTTNUQDPSIB-RNJXMRFFSA-N	0	0	160.213	0.055	10	30		ACEERN
C=C(Cl)CNC(=O)CN1CCC1	308082192	572644134	/nfs/dbraw/zinc/64/41/34/572644134.db2.gz	KIEPJLZNNDCRMF-UHFFFAOYSA-N	0	0	188.658	0.561	10	30		ACEERN
C=C(CC)CN1CC[NH2+]C[C@@H]1C(=O)[O-]	85060554	572644179	/nfs/dbraw/zinc/64/41/79/572644179.db2.gz	MBEJXWYCOBKTNH-SECBINFHSA-N	0	0	198.266	0.311	10	30		ACEERN
C[C@@H]1CN(CCO)C[C@@H](C#N)C12CC2	251776931	572644195	/nfs/dbraw/zinc/64/41/95/572644195.db2.gz	VTCCSWGSGLUKQF-NXEZZACHSA-N	0	0	194.278	0.850	10	30		ACEERN
O=C(C=NO)NCc1ccccc1	308081830	572644227	/nfs/dbraw/zinc/64/42/27/572644227.db2.gz	OTUDFRDDTRVQPP-UHFFFAOYSA-N	0	0	178.191	0.763	10	30		ACEERN
Cc1nccn1[C@@H](C)C/C(N)=N/O	48258123	572644406	/nfs/dbraw/zinc/64/44/06/572644406.db2.gz	CYKLSWZAHPXEAY-LURJTMIESA-N	0	0	182.227	0.889	10	30		ACEERN
Cc1nccn1[C@H](C)C/C(N)=N/O	48258125	572644444	/nfs/dbraw/zinc/64/44/44/572644444.db2.gz	CYKLSWZAHPXEAY-ZCFIWIBFSA-N	0	0	182.227	0.889	10	30		ACEERN
C=CCONC[C@@H](O)CF	307625291	572644467	/nfs/dbraw/zinc/64/44/67/572644467.db2.gz	JMCUHFOJYLEUOC-LURJTMIESA-N	0	0	149.165	0.024	10	30		ACEERN
C[C@H](CC#N)Sc1nnnn1C	48247604	572644512	/nfs/dbraw/zinc/64/45/12/572644512.db2.gz	CZNKMCPZRVVDKS-RXMQYKEDSA-N	0	0	183.240	0.604	10	30		ACEERN
C#CC1=C[C@H](O)C[C@@H](OC(C)=O)C1	306429188	572644518	/nfs/dbraw/zinc/64/45/18/572644518.db2.gz	OJJMTHFTFNNVJT-UWVGGRQHSA-N	0	0	180.203	0.632	10	30		ACEERN
C=CCNC(=S)NC1(CO)CC1	308082748	572644550	/nfs/dbraw/zinc/64/45/50/572644550.db2.gz	KSPKNNRUWSGLBM-UHFFFAOYSA-N	0	0	186.280	0.161	10	30		ACEERN
C=C(CC)CN1CC[NH2+]C[C@H]1C(=O)[O-]	85060556	572644630	/nfs/dbraw/zinc/64/46/30/572644630.db2.gz	MBEJXWYCOBKTNH-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
C=C[C@H](C)ONC(=O)N(C)C	307665309	572644652	/nfs/dbraw/zinc/64/46/52/572644652.db2.gz	ALHJGOJXFLMANL-LURJTMIESA-N	0	0	158.201	0.764	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CC[C@H]1C	306438582	572644719	/nfs/dbraw/zinc/64/47/19/572644719.db2.gz	MMMPQEBACPOYNF-VXNVDRBHSA-N	0	0	167.208	0.463	10	30		ACEERN
C=C(COC)[C@@H](O)C(C)(C)O	307647560	572644732	/nfs/dbraw/zinc/64/47/32/572644732.db2.gz	CWDCDJMVXOHHDX-SSDOTTSWSA-N	0	0	160.213	0.321	10	30		ACEERN
CC[C@H](C)C=NNCCCO	307854645	572644773	/nfs/dbraw/zinc/64/47/73/572644773.db2.gz	CYGYPAVZAICVHE-QMMMGPOBSA-N	0	0	158.245	0.990	10	30		ACEERN
C=C[C@H](O)[C@H]1[C@@H](O)[C@@H]2CC=C[C@H]12	307666028	572644787	/nfs/dbraw/zinc/64/47/87/572644787.db2.gz	BOCULKKXEZMXOC-SVSWQMSJSA-N	0	0	166.220	0.716	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1C=C[C@@H]1CO	306435863	572644826	/nfs/dbraw/zinc/64/48/26/572644826.db2.gz	CAXZLFRWMINQIQ-VGMNWLOBSA-N	0	0	154.209	0.718	10	30		ACEERN
C=C(C)Cn1c(C)noc1=O	306446086	572644885	/nfs/dbraw/zinc/64/48/85/572644885.db2.gz	UNIWHPAEXAUPGJ-UHFFFAOYSA-N	0	0	154.169	0.721	10	30		ACEERN
C=C[C@@H](C)CN(C)S(C)(=O)=O	307607838	572644900	/nfs/dbraw/zinc/64/49/00/572644900.db2.gz	BWKCXYWWUPPBTA-SSDOTTSWSA-N	0	0	177.269	0.700	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCOC[C@H]1C	307683754	572644905	/nfs/dbraw/zinc/64/49/05/572644905.db2.gz	HVWXQDGBDWMKCG-RKDXNWHRSA-N	0	0	182.219	0.835	10	30		ACEERN
C[C@H](CC#N)N1CC(=O)OC[C@H]1C	251796919	572644911	/nfs/dbraw/zinc/64/49/11/572644911.db2.gz	NSSMIUWDUYBNFX-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
C#C[C@H](N[S@@](=O)CC)C(C)C	307699383	572644928	/nfs/dbraw/zinc/64/49/28/572644928.db2.gz	KELBIXIAVIXVLT-KWQFWETISA-N	0	0	173.281	0.917	10	30		ACEERN
C(=NNC1CC1)c1csnn1	307854925	572644948	/nfs/dbraw/zinc/64/49/48/572644948.db2.gz	BYMRNHWNYFXPFJ-UHFFFAOYSA-N	0	0	168.225	0.624	10	30		ACEERN
C=C[C@@](C)(O)[C@@H](C)CO	306481732	572644969	/nfs/dbraw/zinc/64/49/69/572644969.db2.gz	LHCQDLLTFHPWJS-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
CC#CCn1cnc(CC)cc1=O	306446480	572644978	/nfs/dbraw/zinc/64/49/78/572644978.db2.gz	VBHPQUHSMYVSAD-UHFFFAOYSA-N	0	0	176.219	0.829	10	30		ACEERN
C[C@H](CC#N)N1CCCS1(=O)=O	48247018	572645036	/nfs/dbraw/zinc/64/50/36/572645036.db2.gz	NHBZAMCRWFWQJN-SSDOTTSWSA-N	0	0	188.252	0.324	10	30		ACEERN
C=C[C@@]1(CO)C[C@@H]1OCC	306467908	572645037	/nfs/dbraw/zinc/64/50/37/572645037.db2.gz	LRZJNJVEDXXBGP-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
NC(=O)CSCCC[C@@H]1CO1	307854553	572645133	/nfs/dbraw/zinc/64/51/33/572645133.db2.gz	CUOHPFNJTNTBDK-ZCFIWIBFSA-N	0	0	175.253	0.384	10	30		ACEERN
C#CC(=O)N1C[C@H](C)O[C@@H](C)[C@@H]1C	306442287	572645152	/nfs/dbraw/zinc/64/51/52/572645152.db2.gz	KOBBGSZNDNPXEQ-CIUDSAMLSA-N	0	0	181.235	0.644	10	30		ACEERN
C=C[C@H](C)[C@@H](OC)[C@@H](O)CO	307854995	572645206	/nfs/dbraw/zinc/64/52/06/572645206.db2.gz	CUXLJHUMNFIRDT-BIIVOSGPSA-N	0	0	160.213	0.177	10	30		ACEERN
C#CCCC[C@@H]1COCO[C@@H]1O	306450445	572645217	/nfs/dbraw/zinc/64/52/17/572645217.db2.gz	PRIOAILLWQVEDF-BDAKNGLRSA-N	0	0	170.208	0.729	10	30		ACEERN
C=C[C@H](C)[C@@H](OC)[C@H](O)CO	307855003	572645223	/nfs/dbraw/zinc/64/52/23/572645223.db2.gz	CUXLJHUMNFIRDT-XLPZGREQSA-N	0	0	160.213	0.177	10	30		ACEERN
C=C(CC)C[C@@H](N)C(=O)OC	85059298	572645226	/nfs/dbraw/zinc/64/52/26/572645226.db2.gz	OAECSXNQUNHOGD-SSDOTTSWSA-N	0	0	157.213	0.843	10	30		ACEERN
C=C[C@@H](CO)N[C@H](C)CC#N	307852230	572647545	/nfs/dbraw/zinc/64/75/45/572647545.db2.gz	BWIUUPKAPZQEBY-SFYZADRCSA-N	0	0	154.213	0.425	10	30		ACEERN
COC(=O)c1cc[nH]c1[C@H](N)CC#N	238379059	572645280	/nfs/dbraw/zinc/64/52/80/572645280.db2.gz	SPOPEKVSBJHECV-SSDOTTSWSA-N	0	0	193.206	0.715	10	30		ACEERN
C#CCNC(=S)N1CC[C@H]1CC	306416854	572645426	/nfs/dbraw/zinc/64/54/26/572645426.db2.gz	SCPRIFCBJQDRBD-MRVPVSSYSA-N	0	0	182.292	0.978	10	30		ACEERN
C=CC[C@@H](N)c1nnc(C)o1	306429183	572645439	/nfs/dbraw/zinc/64/54/39/572645439.db2.gz	OIYQQTNPAXXSMT-ZCFIWIBFSA-N	0	0	153.185	0.954	10	30		ACEERN
C=C1C[C@H](O)[C@H](O)C[C@H]1C	306476336	572645465	/nfs/dbraw/zinc/64/54/65/572645465.db2.gz	VQVOTEXBQQAOHW-GJMOJQLCSA-N	0	0	142.198	0.694	10	30		ACEERN
C#CCOC(=O)N[C@H]1CC[C@H](O)CC1	306401953	572645502	/nfs/dbraw/zinc/64/55/02/572645502.db2.gz	PJNQQWQBKAEOSQ-KYZUINATSA-N	0	0	197.234	0.649	10	30		ACEERN
C=CCC(=O)N[C@H]1CCC[C@H]1O	306482225	572645515	/nfs/dbraw/zinc/64/55/15/572645515.db2.gz	MBVICGCPKSGIAG-JGVFFNPUSA-N	0	0	169.224	0.592	10	30		ACEERN
C=C[C@@H]1CN2C(=O)CC[C@H]2C[C@H]1O	306457237	572645529	/nfs/dbraw/zinc/64/55/29/572645529.db2.gz	YTFJCTWDFQNVQO-HRDYMLBCSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C(CC)C[C@H](N)C(=O)OC	85059297	572645581	/nfs/dbraw/zinc/64/55/81/572645581.db2.gz	OAECSXNQUNHOGD-ZETCQYMHSA-N	0	0	157.213	0.843	10	30		ACEERN
C=C[C@H](C)[C@]1(C)[C@H](C)O[C@H](O)[C@@H]1O	306489255	572645618	/nfs/dbraw/zinc/64/56/18/572645618.db2.gz	WIAKMOUZQJXDIP-BQHMLIOBSA-N	0	0	186.251	0.913	10	30		ACEERN
C=C[C@@H]1CN2C(=O)CC[C@H]2C[C@@H]1O	306457241	572645669	/nfs/dbraw/zinc/64/56/69/572645669.db2.gz	YTFJCTWDFQNVQO-VGMNWLOBSA-N	0	0	181.235	0.544	10	30		ACEERN
C=CCCC[C@@H](O)[C@@H](O)CO	307854834	572645712	/nfs/dbraw/zinc/64/57/12/572645712.db2.gz	CNNVHCSBEKDOMU-SFYZADRCSA-N	0	0	160.213	0.057	10	30		ACEERN
C=CC[C@@H]1[C@@H](O)CO[C@H]1OC	306459484	572645750	/nfs/dbraw/zinc/64/57/50/572645750.db2.gz	GUKSIWJDELAMRA-GJMOJQLCSA-N	0	0	158.197	0.542	10	30		ACEERN
C=CCn1nnnc1CC	306408107	572645755	/nfs/dbraw/zinc/64/57/55/572645755.db2.gz	HROZIVMIBCKCNO-UHFFFAOYSA-N	0	0	138.174	0.422	10	30		ACEERN
C=C1[C@@H](CO)[C@H]1C	306448873	572645762	/nfs/dbraw/zinc/64/57/62/572645762.db2.gz	XNDOBTCLHXRWBF-NTSWFWBYSA-N	0	0	98.145	0.801	10	30		ACEERN
CN(C)C(=S)NN=CC1CC1	307854882	572645797	/nfs/dbraw/zinc/64/57/97/572645797.db2.gz	BXPVULZGDVJWGC-UHFFFAOYSA-N	0	0	171.269	0.818	10	30		ACEERN
CC#CCCCOC(=O)COC	308085084	572645966	/nfs/dbraw/zinc/64/59/66/572645966.db2.gz	NDKHJAPRMDORBF-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
C#C[C@@]1(C)[C@@H](O)CC[C@H]1O	306426138	572645999	/nfs/dbraw/zinc/64/59/99/572645999.db2.gz	KASVPOCEQOFTOB-RNLVFQAGSA-N	0	0	140.182	0.142	10	30		ACEERN
CC#CC[C@H](NC)c1cnn(C)n1	306426249	572646046	/nfs/dbraw/zinc/64/60/46/572646046.db2.gz	TXVVJMHGRDPTEH-QMMMGPOBSA-N	0	0	178.239	0.489	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCC[C@@H]1O	306437967	572646187	/nfs/dbraw/zinc/64/61/87/572646187.db2.gz	HSLZRAWBWZHQES-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
COC(=O)[C@@H](C)N=Cc1c[nH]cn1	308085269	572646242	/nfs/dbraw/zinc/64/62/42/572646242.db2.gz	VLBGHGRELAMMPX-DKLDRGHMSA-N	0	0	181.195	0.390	10	30		ACEERN
CC[C@@H](C)C=NNCCCO	307854643	572646282	/nfs/dbraw/zinc/64/62/82/572646282.db2.gz	CYGYPAVZAICVHE-MRVPVSSYSA-N	0	0	158.245	0.990	10	30		ACEERN
CC#CCNc1cncc(C(N)=O)n1	307697769	572646283	/nfs/dbraw/zinc/64/62/83/572646283.db2.gz	MKGRKBNKGUQQHL-UHFFFAOYSA-N	0	0	190.206	0.011	10	30		ACEERN
C#CCS(=O)(=O)N(CC)CC	307626368	572646293	/nfs/dbraw/zinc/64/62/93/572646293.db2.gz	HTJYBKPQGAMLQE-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
C#C[C@@H](NN)C(C)(C)COC	307658752	572646353	/nfs/dbraw/zinc/64/63/53/572646353.db2.gz	SIQBDEXXRLGQIL-SSDOTTSWSA-N	0	0	156.229	0.124	10	30		ACEERN
NC(=O)CSCCC[C@H]1CO1	307854547	572646362	/nfs/dbraw/zinc/64/63/62/572646362.db2.gz	CUOHPFNJTNTBDK-LURJTMIESA-N	0	0	175.253	0.384	10	30		ACEERN
C=C[C@@H]1C(=O)C[C@@H]2OC(=O)C[C@@H]21	306447270	572646393	/nfs/dbraw/zinc/64/63/93/572646393.db2.gz	VRJBVXFWFHROJF-BBVRLYRLSA-N	0	0	166.176	0.693	10	30		ACEERN
C=CCONC(=O)C=C(C)N	307648256	572646396	/nfs/dbraw/zinc/64/63/96/572646396.db2.gz	DOAIEBXYQXSDDI-WAYWQWQTSA-N	0	0	156.185	0.083	10	30		ACEERN
C#C[C@@H](C)[C@@H](O)[C@H](C)OC	306499192	572646427	/nfs/dbraw/zinc/64/64/27/572646427.db2.gz	IFRFLNLFHMXLEM-GJMOJQLCSA-N	0	0	142.198	0.652	10	30		ACEERN
C=CCN(CCO)C(=NC#N)SC	308085624	572646458	/nfs/dbraw/zinc/64/64/58/572646458.db2.gz	ZGIMQYYYDMGFQJ-UHFFFAOYSA-N	0	0	199.279	0.667	10	30		ACEERN
C=CCCC[C@H](O)[C@@H](O)CO	307854835	572646472	/nfs/dbraw/zinc/64/64/72/572646472.db2.gz	CNNVHCSBEKDOMU-YUMQZZPRSA-N	0	0	160.213	0.057	10	30		ACEERN
COC(=O)[C@H](C)N=Cc1c[nH]cn1	308085270	572646525	/nfs/dbraw/zinc/64/65/25/572646525.db2.gz	VLBGHGRELAMMPX-DZTYSLMWSA-N	0	0	181.195	0.390	10	30		ACEERN
O=CCCn1ccn(C2CC2)c1=O	87666631	572648577	/nfs/dbraw/zinc/64/85/77/572648577.db2.gz	WOGUBPGGFXXZBD-UHFFFAOYSA-N	0	0	180.207	0.574	10	30		ACEERN
C#CC(=O)NC[C@@H](O)c1cccs1	306439913	572646617	/nfs/dbraw/zinc/64/66/17/572646617.db2.gz	HPLHMZHARKZESZ-SSDOTTSWSA-N	0	0	195.243	0.531	10	30		ACEERN
C=C(C)[C@@H]1C[C@H](O)CO1	306486030	572646661	/nfs/dbraw/zinc/64/66/61/572646661.db2.gz	WJYGDXHXZGRMKN-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@H](CO)[C@H]1CCO[C@H](O)C1	307630629	572646673	/nfs/dbraw/zinc/64/66/73/572646673.db2.gz	YTTQSWRGFUCTQM-VGMNWLOBSA-N	0	0	172.224	0.526	10	30		ACEERN
C=CC[C@H](O)[C@H]1CSC[C@H]1O	306467306	572646708	/nfs/dbraw/zinc/64/67/08/572646708.db2.gz	KKULYKVOEKXFGF-GJMOJQLCSA-N	0	0	174.265	0.647	10	30		ACEERN
C=C[C@H](C)[C@H](OC)[C@H](O)CO	307855000	572646713	/nfs/dbraw/zinc/64/67/13/572646713.db2.gz	CUXLJHUMNFIRDT-RNJXMRFFSA-N	0	0	160.213	0.177	10	30		ACEERN
CCn1ccn(CCCS)c1=O	87667135	572646748	/nfs/dbraw/zinc/64/67/48/572646748.db2.gz	RXLHGXXIVOCXHP-UHFFFAOYSA-N	0	0	186.280	0.990	10	30		ACEERN
C=CCCCN1C[C@H](O)CO1	307672251	572646755	/nfs/dbraw/zinc/64/67/55/572646755.db2.gz	WOFDSRKRBYNWFI-QMMMGPOBSA-N	0	0	157.213	0.561	10	30		ACEERN
C=CCCC(=O)NC1=NN(C)CC1	307679093	572646871	/nfs/dbraw/zinc/64/68/71/572646871.db2.gz	LPHAMBDUTPZYJE-UHFFFAOYSA-N	0	0	181.239	0.718	10	30		ACEERN
C#CC(=O)Nc1cnn(C)c1CC	307687446	572646878	/nfs/dbraw/zinc/64/68/78/572646878.db2.gz	DWSKXNKGLCBOEW-UHFFFAOYSA-N	0	0	177.207	0.554	10	30		ACEERN
C=C[C@H](C)[C@H](OC)[C@@H](O)CO	307854998	572646879	/nfs/dbraw/zinc/64/68/79/572646879.db2.gz	CUXLJHUMNFIRDT-FXQIFTODSA-N	0	0	160.213	0.177	10	30		ACEERN
CC#C[C@@H](O)c1ccnn1CC	306454841	572646885	/nfs/dbraw/zinc/64/68/85/572646885.db2.gz	MLDLKDDCOCDPQH-SECBINFHSA-N	0	0	164.208	0.960	10	30		ACEERN
CC#CCN1CC[S@](=O)C[C@@H]1C	306427575	572646916	/nfs/dbraw/zinc/64/69/16/572646916.db2.gz	LFYSPTFLUXMPBM-CABZTGNLSA-N	0	0	185.292	0.463	10	30		ACEERN
CC#CC(=O)Nc1ccnn1CC	306477549	572646924	/nfs/dbraw/zinc/64/69/24/572646924.db2.gz	AYFXZFQCYZGPNM-UHFFFAOYSA-N	0	0	177.207	0.865	10	30		ACEERN
C[C@@H]1C=CCC[C@H]1[C@H](O)C#CCO	306444816	572646935	/nfs/dbraw/zinc/64/69/35/572646935.db2.gz	PPCPYMNTYBFXEA-GMTAPVOTSA-N	0	0	180.247	0.945	10	30		ACEERN
C=C(Cl)CNCc1nnco1	307695390	572646964	/nfs/dbraw/zinc/64/69/64/572646964.db2.gz	BRGZDWUQTXIUHK-UHFFFAOYSA-N	0	0	173.603	0.912	10	30		ACEERN
C#CCON[C@@H]1CSC[C@@H]1C	307614673	572647067	/nfs/dbraw/zinc/64/70/67/572647067.db2.gz	LHFCVEBULYEPSR-JGVFFNPUSA-N	0	0	171.265	0.892	10	30		ACEERN
C=CCN(C)C(=O)c1ccno1	308085073	572647070	/nfs/dbraw/zinc/64/70/70/572647070.db2.gz	NBXWXMKXGSKLNG-UHFFFAOYSA-N	0	0	166.180	0.933	10	30		ACEERN
CC(=O)C=C1N[C@H](C(C)C)C(=O)O1	308085261	572647073	/nfs/dbraw/zinc/64/70/73/572647073.db2.gz	VKFAZZJHLAUFBJ-RBMBQVQZSA-N	0	0	183.207	0.588	10	30		ACEERN
CC[C@@H](C)OC/C(N)=N/O	48264823	572647091	/nfs/dbraw/zinc/64/70/91/572647091.db2.gz	JBCINNQAJNEHGN-RXMQYKEDSA-N	0	0	146.190	0.548	10	30		ACEERN
N/C(C[NH2+]C[C@H]1CCCS1)=N\O	87669211	572647099	/nfs/dbraw/zinc/64/70/99/572647099.db2.gz	ZKORBPSRGOCGQO-ZCFIWIBFSA-N	0	0	189.284	0.218	10	30		ACEERN
CC[C@H](CC#N)N1C(=O)C=CC1=O	54178888	572647126	/nfs/dbraw/zinc/64/71/26/572647126.db2.gz	IUWFBERFOOPGMF-SSDOTTSWSA-N	0	0	178.191	0.604	10	30		ACEERN
C#CCON=C[C@@H]1CCOC1	307856237	572647334	/nfs/dbraw/zinc/64/73/34/572647334.db2.gz	DJUSIUOPTNBPBJ-QMMMGPOBSA-N	0	0	153.181	0.659	10	30		ACEERN
CCCn1ccn(CCS)c1=O	87667186	572647357	/nfs/dbraw/zinc/64/73/57/572647357.db2.gz	MAWKYRKJKQNLQS-UHFFFAOYSA-N	0	0	186.280	0.990	10	30		ACEERN
C#CCCC(=O)NCC1CC1	307692723	572647416	/nfs/dbraw/zinc/64/74/16/572647416.db2.gz	SCFXSCOTZNLVBK-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
CC/C=C\C(=O)N[C@H](C)C#N	307856386	572647487	/nfs/dbraw/zinc/64/74/87/572647487.db2.gz	DRKYPOGZXZHURZ-IQXGSHKSSA-N	0	0	152.197	0.981	10	30		ACEERN
C/C=C\C(=O)O[C@H](C=O)CF	307852682	572647516	/nfs/dbraw/zinc/64/75/16/572647516.db2.gz	DSONETYYEFWWIC-GFNSNHMOSA-N	0	0	160.144	0.643	10	30		ACEERN
CC(=O)C=C1N[C@@H](C(C)C)C(=O)O1	308085259	572647553	/nfs/dbraw/zinc/64/75/53/572647553.db2.gz	VKFAZZJHLAUFBJ-NZGHECTNSA-N	0	0	183.207	0.588	10	30		ACEERN
C#C[C@H]1CCN(C(C)=O)C1	306495454	572647573	/nfs/dbraw/zinc/64/75/73/572647573.db2.gz	VOVLHFAFBAWSGH-QMMMGPOBSA-N	0	0	137.182	0.488	10	30		ACEERN
COC(=O)C1=CC[C@@H](C=O)[C@@H]1CC=O	238380657	572647582	/nfs/dbraw/zinc/64/75/82/572647582.db2.gz	BRSNXDNYJQTMHH-YUMQZZPRSA-N	0	0	196.202	0.510	10	30		ACEERN
CC[C@H](CC#N)N1C(=O)[C@H]2C[C@H]2C1=O	54178931	572647734	/nfs/dbraw/zinc/64/77/34/572647734.db2.gz	KWYCMXMMTQMPGF-PRJMDXOYSA-N	0	0	192.218	0.684	10	30		ACEERN
C=CCNC(=O)c1c(C)nsc1N	306496304	572647823	/nfs/dbraw/zinc/64/78/23/572647823.db2.gz	DIWLCKNSUGVVOV-UHFFFAOYSA-N	0	0	197.263	0.950	10	30		ACEERN
C#CCC(=O)N(CC#C)CC1CC1	236405711	572647856	/nfs/dbraw/zinc/64/78/56/572647856.db2.gz	ZHEXLHXYKCZWIU-UHFFFAOYSA-N	0	0	175.231	0.882	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1C=C[C@H]1CO	306435861	572647866	/nfs/dbraw/zinc/64/78/66/572647866.db2.gz	CAXZLFRWMINQIQ-CIUDSAMLSA-N	0	0	154.209	0.718	10	30		ACEERN
C#CCON=Cc1ccc[nH]1	307852235	572647886	/nfs/dbraw/zinc/64/78/86/572647886.db2.gz	BWMDQUFTLUYNOU-UHFFFAOYSA-N	0	0	148.165	0.998	10	30		ACEERN
CC[C@@H](CC#N)N1C(=O)C=CC1=O	54178886	572647914	/nfs/dbraw/zinc/64/79/14/572647914.db2.gz	IUWFBERFOOPGMF-ZETCQYMHSA-N	0	0	178.191	0.604	10	30		ACEERN
C=CC[NH2+]CCn1ccn(CC)c1=O	87666998	572647925	/nfs/dbraw/zinc/64/79/25/572647925.db2.gz	DBINRISVQIYKNI-UHFFFAOYSA-N	0	0	195.266	0.445	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCOC1(C)C	306473686	572647930	/nfs/dbraw/zinc/64/79/30/572647930.db2.gz	VEHLAIQGYAIOOS-SNVBAGLBSA-N	0	0	197.234	0.232	10	30		ACEERN
C#CCN(C)C(=O)c1ncoc1C	307673924	572647934	/nfs/dbraw/zinc/64/79/34/572647934.db2.gz	DGWXEMFPBDXPSD-UHFFFAOYSA-N	0	0	178.191	0.688	10	30		ACEERN
C=C[C@]12CC[C@H](O)[C@@]1(C)O2	306477255	572647941	/nfs/dbraw/zinc/64/79/41/572647941.db2.gz	ZFSDRGSHHPENMK-RNJXMRFFSA-N	0	0	140.182	0.855	10	30		ACEERN
CC#C[C@H](C)[C@@H](O)[C@H](C)CO	306446008	572647947	/nfs/dbraw/zinc/64/79/47/572647947.db2.gz	RPWAXBHFIXXDQN-DJLDLDEBSA-N	0	0	156.225	0.635	10	30		ACEERN
CC(C)n1ccn(CCC=O)c1=O	87666615	572648252	/nfs/dbraw/zinc/64/82/52/572648252.db2.gz	GQJJHBRRGVHZDU-UHFFFAOYSA-N	0	0	182.223	0.820	10	30		ACEERN
C=CCNC(=S)N1CCC(=O)CC1	306424835	572648080	/nfs/dbraw/zinc/64/80/80/572648080.db2.gz	GNZZSEJDYFDEDV-UHFFFAOYSA-N	0	0	198.291	0.712	10	30		ACEERN
C#CC(=O)N(CC=C)CC=C	307856456	572648085	/nfs/dbraw/zinc/64/80/85/572648085.db2.gz	DWGWNTFOFMPNIM-UHFFFAOYSA-N	0	0	149.193	0.820	10	30		ACEERN
COc1nccc(C#CCCO)c1F	306437130	572648097	/nfs/dbraw/zinc/64/80/97/572648097.db2.gz	GXGBHXWGVKCVIB-UHFFFAOYSA-N	0	0	195.193	0.963	10	30		ACEERN
C=CCOC(=O)[C@H](O)C1CC1	307852101	572648107	/nfs/dbraw/zinc/64/81/07/572648107.db2.gz	AOUAECIVWJVZQW-SSDOTTSWSA-N	0	0	156.181	0.487	10	30		ACEERN
O=C1OC2=C(CCC2)C1=NO	307851887	572648121	/nfs/dbraw/zinc/64/81/21/572648121.db2.gz	ANUHNOFHZAYJRP-UHFFFAOYSA-N	0	0	153.137	0.811	10	30		ACEERN
C#CCCC(=O)[C@H]1NCCO[C@H]1C	306403908	572648134	/nfs/dbraw/zinc/64/81/34/572648134.db2.gz	UANKKYYRUGTTHT-WPRPVWTQSA-N	0	0	181.235	0.346	10	30		ACEERN
C=CCON[C@H]1CCO[C@H]1C	307661470	572648186	/nfs/dbraw/zinc/64/81/86/572648186.db2.gz	VGQFXMKMBLGSBK-YUMQZZPRSA-N	0	0	157.213	0.871	10	30		ACEERN
CCc1ncc(C=NO)cn1	307851878	572648218	/nfs/dbraw/zinc/64/82/18/572648218.db2.gz	ALHHWUBTCBDFPW-UHFFFAOYSA-N	0	0	151.169	0.847	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@H]1CCO	306466665	572648221	/nfs/dbraw/zinc/64/82/21/572648221.db2.gz	PQAZBUZGQIJIJL-VGMNWLOBSA-N	0	0	156.225	0.942	10	30		ACEERN
C#C[C@H](O)[C@H]1CCCC[C@H]1CO	306419003	572648278	/nfs/dbraw/zinc/64/82/78/572648278.db2.gz	WHSBLDQBVZUSQP-GUBZILKMSA-N	0	0	168.236	0.779	10	30		ACEERN
C#Cc1ccnn1Cc1ccon1	307685733	572648300	/nfs/dbraw/zinc/64/83/00/572648300.db2.gz	ZRELRYNSSINIMV-UHFFFAOYSA-N	0	0	173.175	0.901	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306418709	572648366	/nfs/dbraw/zinc/64/83/66/572648366.db2.gz	VOZXXJKHKYUZQK-RNJXMRFFSA-N	0	0	166.176	0.198	10	30		ACEERN
C[C@@H]1C=CCC[C@@H]1[C@H](O)C#CCO	306444817	572648482	/nfs/dbraw/zinc/64/84/82/572648482.db2.gz	PPCPYMNTYBFXEA-OUAUKWLOSA-N	0	0	180.247	0.945	10	30		ACEERN
CC[C@@H](CC#N)N1C(=O)[C@H]2C[C@H]2C1=O	54178930	572648535	/nfs/dbraw/zinc/64/85/35/572648535.db2.gz	KWYCMXMMTQMPGF-BIIVOSGPSA-N	0	0	192.218	0.684	10	30		ACEERN
O=C(COCc1ccco1)NO	308085816	572648558	/nfs/dbraw/zinc/64/85/58/572648558.db2.gz	NSIRYZQMDUOPFH-UHFFFAOYSA-N	0	0	171.152	0.302	10	30		ACEERN
C[C@@H](C=O)[C@H](O)C(=O)OC(C)(C)C	238380324	572648671	/nfs/dbraw/zinc/64/86/71/572648671.db2.gz	CZMWVIJAOHFLKF-BQBZGAKWSA-N	0	0	188.223	0.524	10	30		ACEERN
C=C[C@@H](CO)N[C@@H](C)CC#N	307852231	572648695	/nfs/dbraw/zinc/64/86/95/572648695.db2.gz	BWIUUPKAPZQEBY-YUMQZZPRSA-N	0	0	154.213	0.425	10	30		ACEERN
C=C[C@@H](CO)NCc1ncc[nH]1	308085050	572648766	/nfs/dbraw/zinc/64/87/66/572648766.db2.gz	MYWILGUGSLVCGN-ZETCQYMHSA-N	0	0	167.212	0.046	10	30		ACEERN
C#CCOC(=O)c1snnc1C	306476415	572648772	/nfs/dbraw/zinc/64/87/72/572648772.db2.gz	YPIYCSQMVRRSNU-UHFFFAOYSA-N	0	0	182.204	0.637	10	30		ACEERN
COc1ncc(C#CC(C)(C)O)cn1	307649875	572648776	/nfs/dbraw/zinc/64/87/76/572648776.db2.gz	JCOJYCSXJKDRFE-UHFFFAOYSA-N	0	0	192.218	0.608	10	30		ACEERN
COC(=O)C1=CC[C@@H](C=O)[C@H]1CC=O	238380671	572648876	/nfs/dbraw/zinc/64/88/76/572648876.db2.gz	BRSNXDNYJQTMHH-JGVFFNPUSA-N	0	0	196.202	0.510	10	30		ACEERN
C=C1[C@@H](C)[C@@H]1CO	306448874	572648881	/nfs/dbraw/zinc/64/88/81/572648881.db2.gz	XNDOBTCLHXRWBF-PHDIDXHHSA-N	0	0	98.145	0.801	10	30		ACEERN
C=CCOC(=O)[C@@H](O)C1CC1	307852102	572648899	/nfs/dbraw/zinc/64/88/99/572648899.db2.gz	AOUAECIVWJVZQW-ZETCQYMHSA-N	0	0	156.181	0.487	10	30		ACEERN
CCCn1ccn(CC=O)c1=O	87666595	572648939	/nfs/dbraw/zinc/64/89/39/572648939.db2.gz	JZHRTFAYWWNQQT-UHFFFAOYSA-N	0	0	168.196	0.259	10	30		ACEERN
C#CCON=C[C@H]1CCOC1	307856236	572648985	/nfs/dbraw/zinc/64/89/85/572648985.db2.gz	DJUSIUOPTNBPBJ-MRVPVSSYSA-N	0	0	153.181	0.659	10	30		ACEERN
CC#CC[C@H](NN)c1coc(C)n1	307675870	572648990	/nfs/dbraw/zinc/64/89/90/572648990.db2.gz	GMIRBMSRMKAZRF-QMMMGPOBSA-N	0	0	179.223	0.901	10	30		ACEERN
C#CCCN(CC#N)CC#N	70159670	572649035	/nfs/dbraw/zinc/64/90/35/572649035.db2.gz	WWWLGRMPADUDHG-UHFFFAOYSA-N	0	0	147.181	0.359	10	30		ACEERN
C#CC[NH2+]C[C@H](C)CC(=O)[O-]	307852240	572649053	/nfs/dbraw/zinc/64/90/53/572649053.db2.gz	BXEORECIPIYPCF-SSDOTTSWSA-N	0	0	155.197	0.320	10	30		ACEERN
C=C[C@@H]1O[C@@H]1C[C@H]1OCCC[C@H]1O	306469551	572649077	/nfs/dbraw/zinc/64/90/77/572649077.db2.gz	PBDABQWKWRBRNY-UTINFBMNSA-N	0	0	184.235	0.870	10	30		ACEERN
CC[C@@H](C)OCC/C(N)=N/O	48264835	572649079	/nfs/dbraw/zinc/64/90/79/572649079.db2.gz	DJMSSXMDFMFZNM-ZCFIWIBFSA-N	0	0	160.217	0.938	10	30		ACEERN
CC#CCN1CC[S@@](=O)C[C@@H]1C	306427576	572649092	/nfs/dbraw/zinc/64/90/92/572649092.db2.gz	LFYSPTFLUXMPBM-JOYOIKCWSA-N	0	0	185.292	0.463	10	30		ACEERN
C=C1C[C@H](O)[C@@H](O)C[C@@H]1C	306476335	572649105	/nfs/dbraw/zinc/64/91/05/572649105.db2.gz	VQVOTEXBQQAOHW-FXQIFTODSA-N	0	0	142.198	0.694	10	30		ACEERN
C#C[C@@](C)(OC)[C@H](O)CC	307613065	572649152	/nfs/dbraw/zinc/64/91/52/572649152.db2.gz	JFRMPSVGUMAPCT-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
CNC(=O)CSC/C=C\CS	307851954	572649209	/nfs/dbraw/zinc/64/92/09/572649209.db2.gz	AOSWUVZDZHGGAZ-IHWYPQMZSA-N	0	0	191.321	0.952	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCC[C@H]1O	306437962	572649237	/nfs/dbraw/zinc/64/92/37/572649237.db2.gz	HSLZRAWBWZHQES-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[NH2+]C[C@@H](C)CC(=O)[O-]	307852241	572649313	/nfs/dbraw/zinc/64/93/13/572649313.db2.gz	BXEORECIPIYPCF-ZETCQYMHSA-N	0	0	155.197	0.320	10	30		ACEERN
C[C@@H](C=O)[C@H](O)C(=O)c1cccn1C	238380356	572649318	/nfs/dbraw/zinc/64/93/18/572649318.db2.gz	CPDSIKZABABNFD-CBAPKCEASA-N	0	0	195.218	0.404	10	30		ACEERN
C=C[C@H]1OCC=C[C@@H]1O	306452904	572649335	/nfs/dbraw/zinc/64/93/35/572649335.db2.gz	XQZYYTQCYBHPGZ-NKWVEPMBSA-N	0	0	126.155	0.488	10	30		ACEERN
CCOc1nc(N)nc(Cl)c1C#N	83304512	572649352	/nfs/dbraw/zinc/64/93/52/572649352.db2.gz	MQUVXGWCIIZMHX-UHFFFAOYSA-N	0	0	198.613	0.983	10	30		ACEERN
CC#CCN1CSC[C@@H]1C(=O)OC	307674784	572649449	/nfs/dbraw/zinc/64/94/49/572649449.db2.gz	CSWHSYLFYMTKBH-MRVPVSSYSA-N	0	0	199.275	0.558	10	30		ACEERN
C#CCC[C@H](NN)C(C)(F)F	307683603	572649489	/nfs/dbraw/zinc/64/94/89/572649489.db2.gz	HOLLAINCQKPOJK-LURJTMIESA-N	0	0	162.183	0.887	10	30		ACEERN
C=C[C@@H]1CN2C(=O)CC[C@@H]2C[C@H]1O	306457239	572649545	/nfs/dbraw/zinc/64/95/45/572649545.db2.gz	YTFJCTWDFQNVQO-IWSPIJDZSA-N	0	0	181.235	0.544	10	30		ACEERN
CCC[C@H]([NH3+])C(=O)N[C@@H](CC)CC#N	54180254	572649556	/nfs/dbraw/zinc/64/95/56/572649556.db2.gz	FRNXRUADQOTJNU-IUCAKERBSA-N	0	0	197.282	0.922	10	30		ACEERN
NNC(=S)N=Cc1ccccc1	307852090	572649605	/nfs/dbraw/zinc/64/96/05/572649605.db2.gz	KWUZOQUSYOXKHQ-UHFFFAOYSA-N	0	0	179.248	0.854	10	30		ACEERN
C#CCOC(=O)c1csc(=O)[nH]1	306483824	572649648	/nfs/dbraw/zinc/64/96/48/572649648.db2.gz	MUEGUWUUZXQROO-UHFFFAOYSA-N	0	0	183.188	0.226	10	30		ACEERN
C=C(C)CN1C[C@H](O)CO1	306443040	572649673	/nfs/dbraw/zinc/64/96/73/572649673.db2.gz	PWZPHQFUNISNMY-ZETCQYMHSA-N	0	0	143.186	0.171	10	30		ACEERN
C=CCn1ccnc1C(=O)NC	306448597	572649681	/nfs/dbraw/zinc/64/96/81/572649681.db2.gz	XDELYWQNVOJDFH-UHFFFAOYSA-N	0	0	165.196	0.429	10	30		ACEERN
C=C[C@H](CO)N[C@H](C)CC#N	307852228	572649685	/nfs/dbraw/zinc/64/96/85/572649685.db2.gz	BWIUUPKAPZQEBY-HTQZYQBOSA-N	0	0	154.213	0.425	10	30		ACEERN
C#CCC(C)(C)C(=O)NO	306473049	572649754	/nfs/dbraw/zinc/64/97/54/572649754.db2.gz	GXYOYCIUEKKFEK-UHFFFAOYSA-N	0	0	141.170	0.541	10	30		ACEERN
N#Cc1cncc(-c2ccc(=O)[nH]n2)c1	236413103	572649762	/nfs/dbraw/zinc/64/97/62/572649762.db2.gz	KRJGYKOQQARJFS-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
CCCn1ccn(CCC=O)c1=O	87666599	572649819	/nfs/dbraw/zinc/64/98/19/572649819.db2.gz	AVBYQRMIMPJLIM-UHFFFAOYSA-N	0	0	182.223	0.649	10	30		ACEERN
CCOCC(=O)O[C@@H](C)C#N	307852147	572649853	/nfs/dbraw/zinc/64/98/53/572649853.db2.gz	AUFRNPCTWQOMCS-LURJTMIESA-N	0	0	157.169	0.478	10	30		ACEERN
C#CCOC(=O)c1ncccc1N	306438149	572649860	/nfs/dbraw/zinc/64/98/60/572649860.db2.gz	LKSIWRHNZUKXBK-UHFFFAOYSA-N	0	0	176.175	0.454	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CCC[C@H]2C1	306475087	572649865	/nfs/dbraw/zinc/64/98/65/572649865.db2.gz	HFZAJWKPLZAQHX-IUCAKERBSA-N	0	0	163.220	0.878	10	30		ACEERN
C#Cc1ccnn1C[C@@H](C)OC	306478700	572649895	/nfs/dbraw/zinc/64/98/95/572649895.db2.gz	LKVOUEUIVKCDQD-MRVPVSSYSA-N	0	0	164.208	0.899	10	30		ACEERN
CCn1ccn(CCC=O)c1=O	87666548	572649899	/nfs/dbraw/zinc/64/98/99/572649899.db2.gz	HGLYWGLUTLIPLM-UHFFFAOYSA-N	0	0	168.196	0.259	10	30		ACEERN
C=C1c2c(ccoc2=O)[C@H](O)[C@@H]1O	306455876	572649913	/nfs/dbraw/zinc/64/99/13/572649913.db2.gz	PZYMEYJRNPDUDT-SFYZADRCSA-N	0	0	180.159	0.061	10	30		ACEERN
Cn1ccn(CCCCS)c1=O	87667153	572649919	/nfs/dbraw/zinc/64/99/19/572649919.db2.gz	RHBPUYAJERSIJZ-UHFFFAOYSA-N	0	0	186.280	0.897	10	30		ACEERN
C=CC[C@@H](NN)c1cn[nH]c1	307616995	572650021	/nfs/dbraw/zinc/65/00/21/572650021.db2.gz	RANCHOUHRJVWAW-SSDOTTSWSA-N	0	0	152.201	0.490	10	30		ACEERN
C[C@@H](S)C(=O)NCc1cnn(C)c1	235283233	572650028	/nfs/dbraw/zinc/65/00/28/572650028.db2.gz	KCVJVBRADJVLTF-ZCFIWIBFSA-N	0	0	199.279	0.355	10	30		ACEERN
C#CC(=O)N(C)Cc1ccc[nH]1	306437187	572650070	/nfs/dbraw/zinc/65/00/70/572650070.db2.gz	GZLSHLXWDJOGFN-UHFFFAOYSA-N	0	0	162.192	0.606	10	30		ACEERN
CCOCC(=O)O[C@H](C)C#N	307852148	572650092	/nfs/dbraw/zinc/65/00/92/572650092.db2.gz	AUFRNPCTWQOMCS-ZCFIWIBFSA-N	0	0	157.169	0.478	10	30		ACEERN
C=C[C@H](CO)N[C@@H](C)CC#N	307852229	572650138	/nfs/dbraw/zinc/65/01/38/572650138.db2.gz	BWIUUPKAPZQEBY-JGVFFNPUSA-N	0	0	154.213	0.425	10	30		ACEERN
C#CCCC(=O)NCCCF	307852171	572650149	/nfs/dbraw/zinc/65/01/49/572650149.db2.gz	AWELBVYLEYJSJW-UHFFFAOYSA-N	0	0	157.188	0.876	10	30		ACEERN
C#CC[C@]1(O)CC[C@@H](O)CC1	306429771	572650247	/nfs/dbraw/zinc/65/02/47/572650247.db2.gz	HFMGLJCMMZEOJJ-DTORHVGOSA-N	0	0	154.209	0.676	10	30		ACEERN
C=C1CC=C[C@H]1O	196911746	572650265	/nfs/dbraw/zinc/65/02/65/572650265.db2.gz	PTGNXRQNKTUOGY-ZCFIWIBFSA-N	0	0	96.129	0.863	10	30		ACEERN
C[C@@H]1COCCN1C(=O)CCS	235281503	572650278	/nfs/dbraw/zinc/65/02/78/572650278.db2.gz	PKURLIPSVLXXNQ-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
N#CC1(C[NH2+]C2(CO)CC2)CC1	308086203	572650286	/nfs/dbraw/zinc/65/02/86/572650286.db2.gz	OBUAIINPHIRCTK-UHFFFAOYSA-N	0	0	166.224	0.405	10	30		ACEERN
C=C(C)[C@H](CO)NOC	307674898	572650325	/nfs/dbraw/zinc/65/03/25/572650325.db2.gz	CUDTZXNCPFSKLB-LURJTMIESA-N	0	0	131.175	0.074	10	30		ACEERN
COCC[C@H](C)NC(=O)C1(C#N)CC1	87671799	572650326	/nfs/dbraw/zinc/65/03/26/572650326.db2.gz	IQVYFEJUEUBCMQ-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@@H](C=C)[C@H]1O	307629050	572650405	/nfs/dbraw/zinc/65/04/05/572650405.db2.gz	WYXPXSBVDHSWIX-HXFLIBJXSA-N	0	0	154.209	0.716	10	30		ACEERN
CC(C)(C#N)CCn1nncc1N	713446433	572650369	/nfs/dbraw/zinc/65/03/69/572650369.db2.gz	OWLIOJPJCZLVBC-UHFFFAOYSA-N	0	0	179.227	0.800	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CCCOCC1	301052132	572650392	/nfs/dbraw/zinc/65/03/92/572650392.db2.gz	VNQXCENWBFQENB-MRVPVSSYSA-N	0	0	185.223	0.348	10	30		ACEERN
CC[C@@H](COC)NC(=O)C1(C#N)CC1	87671793	572650445	/nfs/dbraw/zinc/65/04/45/572650445.db2.gz	ROECRCAPNOFRHH-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCCOc1ncc(C=O)cn1	236409772	572650507	/nfs/dbraw/zinc/65/05/07/572650507.db2.gz	DHIMLRINPXOXBT-UHFFFAOYSA-N	0	0	176.175	0.691	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CC[C@@H](C)O1	235283166	572650530	/nfs/dbraw/zinc/65/05/30/572650530.db2.gz	WDGJVBMFUAMHFQ-HRDYMLBCSA-N	0	0	168.240	0.409	10	30		ACEERN
C=CCC[C@H](C)[C@H](O)CO	306498292	572650601	/nfs/dbraw/zinc/65/06/01/572650601.db2.gz	UAODWIAAWCTNGG-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
CNC(=O)CSCC[C@@H]1CO1	307855300	572650618	/nfs/dbraw/zinc/65/06/18/572650618.db2.gz	DCWNSXMEPPEKJF-ZCFIWIBFSA-N	0	0	175.253	0.255	10	30		ACEERN
C[C@@H](O)CCNC(=O)C1(C#N)CC1	87671803	572650693	/nfs/dbraw/zinc/65/06/93/572650693.db2.gz	YLPBQIRAOYXMOT-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=C)Cl	307856828	572650823	/nfs/dbraw/zinc/65/08/23/572650823.db2.gz	CTMZYDUOTHQTDG-LURJTMIESA-N	0	0	176.599	0.829	10	30		ACEERN
CCCN(CCO)C(=O)C1(C#N)CC1	87671677	572650812	/nfs/dbraw/zinc/65/08/12/572650812.db2.gz	YOVLIRUAWQNYQE-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
C[C@@H]1OCC[C@@H]1S(=O)(=O)CC#N	235282197	572650816	/nfs/dbraw/zinc/65/08/16/572650816.db2.gz	BFNJPUBGYOGZMJ-BQBZGAKWSA-N	0	0	189.236	0.102	10	30		ACEERN
CCOCCNC(=O)C1(C#N)CC1	87671648	572650835	/nfs/dbraw/zinc/65/08/35/572650835.db2.gz	XRRKTROFZJJEBZ-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
C=C[C@H](C(=O)[O-])N1CCC[C@@H]([NH3+])C1	301053586	572650895	/nfs/dbraw/zinc/65/08/95/572650895.db2.gz	YNRAPNUCBKGXDO-HTQZYQBOSA-N	0	0	184.239	0.049	10	30		ACEERN
C#CCON[C@@H]1CCO[C@H](C)C1	306473747	572650939	/nfs/dbraw/zinc/65/09/39/572650939.db2.gz	DVWLWCAUMLIBRT-RKDXNWHRSA-N	0	0	169.224	0.708	10	30		ACEERN
CN(CC(C)(C)O)C(=O)C1(C#N)CC1	87671825	572650996	/nfs/dbraw/zinc/65/09/96/572650996.db2.gz	JLWIMWGCFFPNMJ-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](S)C(=O)NCc1cccnn1	235282450	572651019	/nfs/dbraw/zinc/65/10/19/572651019.db2.gz	AGUIPWPKDXQJQT-ZCFIWIBFSA-N	0	0	197.263	0.411	10	30		ACEERN
C=C(CC)CONC(N)=O	306495641	572651112	/nfs/dbraw/zinc/65/11/12/572651112.db2.gz	QIGLBEUOQLXETI-UHFFFAOYSA-N	0	0	144.174	0.553	10	30		ACEERN
C[C@@H](CCO)CNC(=O)C1(C#N)CC1	87671817	572651135	/nfs/dbraw/zinc/65/11/35/572651135.db2.gz	KMBOPAZWHRJEQP-QMMMGPOBSA-N	0	0	196.250	0.425	10	30		ACEERN
C=C(C[C@@H](O)CO)C(C)C	306473470	572651348	/nfs/dbraw/zinc/65/13/48/572651348.db2.gz	INUOCBXFRXFAOF-MRVPVSSYSA-N	0	0	144.214	0.942	10	30		ACEERN
OCC#CC#Cn1cccc1	221831533	572651313	/nfs/dbraw/zinc/65/13/13/572651313.db2.gz	KJHTWYKGIDIJHQ-UHFFFAOYSA-N	0	0	145.161	0.293	10	30		ACEERN
C=C(C)CCn1nncc1N	713444667	572651367	/nfs/dbraw/zinc/65/13/67/572651367.db2.gz	BYZSPLKVRVXSSS-UHFFFAOYSA-N	0	0	152.201	0.827	10	30		ACEERN
C#C[C@@H](N[S@@](=O)CC)C(C)C	307699382	572651382	/nfs/dbraw/zinc/65/13/82/572651382.db2.gz	KELBIXIAVIXVLT-KCJUWKMLSA-N	0	0	173.281	0.917	10	30		ACEERN
CC(C)CC=NNS(C)(=O)=O	307855311	572651406	/nfs/dbraw/zinc/65/14/06/572651406.db2.gz	DDHZGVRTHFUXSI-UHFFFAOYSA-N	0	0	178.257	0.568	10	30		ACEERN
COC[C@H](C)NC(=O)C1(C#N)CC1	87671562	572651787	/nfs/dbraw/zinc/65/17/87/572651787.db2.gz	QMXMHWQRHDLMGW-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H](CCCO)NC(=O)C1(C#N)CC1	87671827	572651422	/nfs/dbraw/zinc/65/14/22/572651422.db2.gz	XDSNIMOMACOYJN-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@H](CCO)CNC(=O)C1(C#N)CC1	87671818	572651430	/nfs/dbraw/zinc/65/14/30/572651430.db2.gz	KMBOPAZWHRJEQP-MRVPVSSYSA-N	0	0	196.250	0.425	10	30		ACEERN
CC(=O)C1=CCOCOC1	196906527	572651469	/nfs/dbraw/zinc/65/14/69/572651469.db2.gz	RJHHGYKKIBGFQG-UHFFFAOYSA-N	0	0	142.154	0.506	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@H](C)[C@@H]1C	306429134	572651475	/nfs/dbraw/zinc/65/14/75/572651475.db2.gz	ODNWAPRTUNZNLS-OYNCUSHFSA-N	0	0	181.235	0.709	10	30		ACEERN
C[C@H](C#N)NC[C@H](O)C(F)F	235184448	572651482	/nfs/dbraw/zinc/65/14/82/572651482.db2.gz	QOPZTLNIKSKKDT-UHNVWZDZSA-N	0	0	164.155	0.114	10	30		ACEERN
C=C1[C@H](O)C=C[C@H]1OCC	196911716	572651773	/nfs/dbraw/zinc/65/17/73/572651773.db2.gz	ATHBGNPPUBYYMX-HTQZYQBOSA-N	0	0	140.182	0.878	10	30		ACEERN
CCC/N=C\N1CCNC1=O	307855517	572651775	/nfs/dbraw/zinc/65/17/75/572651775.db2.gz	DYUDQIPSUOTJIJ-VURMDHGXSA-N	0	0	155.201	0.450	10	30		ACEERN
CN(CCC#N)C(=O)C1(C#N)CC1	87671590	572651542	/nfs/dbraw/zinc/65/15/42/572651542.db2.gz	PZDCJRBYNGJHKX-UHFFFAOYSA-N	0	0	177.207	0.662	10	30		ACEERN
CNC(=O)CSCC[C@H]1CO1	307855298	572651551	/nfs/dbraw/zinc/65/15/51/572651551.db2.gz	DCWNSXMEPPEKJF-LURJTMIESA-N	0	0	175.253	0.255	10	30		ACEERN
C=C1CC=C[C@@H]1O	196911736	572651556	/nfs/dbraw/zinc/65/15/56/572651556.db2.gz	PTGNXRQNKTUOGY-LURJTMIESA-N	0	0	96.129	0.863	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CC[C@@](F)(CO)C1	306451983	572651563	/nfs/dbraw/zinc/65/15/63/572651563.db2.gz	TWDDVLJQGWHJEW-BDAKNGLRSA-N	0	0	173.231	0.967	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)C1(C#N)CC1	87671823	572651575	/nfs/dbraw/zinc/65/15/75/572651575.db2.gz	MVBVLHOBFZMKMK-MRVPVSSYSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CCO[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	306448555	572651586	/nfs/dbraw/zinc/65/15/86/572651586.db2.gz	WAQFMRGDUYKJDS-RYPBNFRJSA-N	0	0	188.223	0.046	10	30		ACEERN
C=C[C@H]1[C@H](C)C(=O)O[C@@H]1CCO	306424628	572651616	/nfs/dbraw/zinc/65/16/16/572651616.db2.gz	IQPAGSGECJQLJD-BIIVOSGPSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CCCC(=O)N1CCOC[C@H]1C	306479132	572651626	/nfs/dbraw/zinc/65/16/26/572651626.db2.gz	DRZGERXLRHNSNO-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C=C(C)CN(C)C[N+](=O)[O-]	306418245	572651646	/nfs/dbraw/zinc/65/16/46/572651646.db2.gz	SWPIEOHWGDAZQN-UHFFFAOYSA-N	0	0	144.174	0.729	10	30		ACEERN
C[C@@H](CO)CNC(=O)C1(C#N)CC1	87671807	572651662	/nfs/dbraw/zinc/65/16/62/572651662.db2.gz	GCXHOGVVHPRWGA-SSDOTTSWSA-N	0	0	182.223	0.035	10	30		ACEERN
CC(=O)C=C(C)NNC(N)=S	307855207	572651781	/nfs/dbraw/zinc/65/17/81/572651781.db2.gz	HCBGMZAQCWZDET-RISBOPBDSA-N	0	0	173.241	0.657	10	30		ACEERN
N#CCN(CC#N)C(=O)C1(C#N)CC1	87671567	572651694	/nfs/dbraw/zinc/65/16/94/572651694.db2.gz	AOILZNGLFJSIFA-UHFFFAOYSA-N	0	0	188.190	0.166	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCOC[C@@H]1C	307683752	572651746	/nfs/dbraw/zinc/65/17/46/572651746.db2.gz	HVWXQDGBDWMKCG-DTWKUNHWSA-N	0	0	182.219	0.835	10	30		ACEERN
C#CC1=C[C@@H](O)C[C@@H](OC(C)=O)C1	306429190	572651754	/nfs/dbraw/zinc/65/17/54/572651754.db2.gz	OJJMTHFTFNNVJT-ZJUUUORDSA-N	0	0	180.203	0.632	10	30		ACEERN
C#CCONC(=O)C1CC1	306475926	572651785	/nfs/dbraw/zinc/65/17/85/572651785.db2.gz	TVFAKKJZSXGETE-UHFFFAOYSA-N	0	0	139.154	0.077	10	30		ACEERN
C=C(COC)C[C@@H](O)OC	306472779	572651881	/nfs/dbraw/zinc/65/18/81/572651881.db2.gz	GGBNIJGTJJCPPC-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
C=C[C@@H]([NH2+]CC(=C)Cl)C(=O)[O-]	301052860	572652007	/nfs/dbraw/zinc/65/20/07/572652007.db2.gz	WZQRJHXQEOVNPF-ZCFIWIBFSA-N	0	0	175.615	0.968	10	30		ACEERN
COCC[C@@H](C)NC(=O)C1(C#N)CC1	87671800	572652033	/nfs/dbraw/zinc/65/20/33/572652033.db2.gz	IQVYFEJUEUBCMQ-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](CCCO)NC(=O)C1(C#N)CC1	87671828	572652118	/nfs/dbraw/zinc/65/21/18/572652118.db2.gz	XDSNIMOMACOYJN-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
C#C[C@H](O)C[C@@H]1COC(C)(C)O1	306424235	572652163	/nfs/dbraw/zinc/65/21/63/572652163.db2.gz	GANKEESKMMSYOS-JGVFFNPUSA-N	0	0	170.208	0.522	10	30		ACEERN
C#CCCN1CC[S@](=O)C[C@H]1C	306400861	572652205	/nfs/dbraw/zinc/65/22/05/572652205.db2.gz	NWLWAHQZVDEZBI-SKDRFNHKSA-N	0	0	185.292	0.463	10	30		ACEERN
COCCCCNC(=O)C1(C#N)CC1	87671708	572652242	/nfs/dbraw/zinc/65/22/42/572652242.db2.gz	MTHAOJWXEHJRKA-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=C(CO)[C@@H]1CC[C@H](O)C1	306433357	572652263	/nfs/dbraw/zinc/65/22/63/572652263.db2.gz	WRHRINAPDQQWJA-SFYZADRCSA-N	0	0	142.198	0.696	10	30		ACEERN
COC[C@@H](C)CNC(=O)C1(C#N)CC1	87671719	572652355	/nfs/dbraw/zinc/65/23/55/572652355.db2.gz	AEGQANPFVDHPAP-QMMMGPOBSA-N	0	0	196.250	0.689	10	30		ACEERN
C=C1[C@@H](O)C=C[C@@H]1OCC	196911703	572652424	/nfs/dbraw/zinc/65/24/24/572652424.db2.gz	ATHBGNPPUBYYMX-YUMQZZPRSA-N	0	0	140.182	0.878	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCC(=O)O1	306485588	572652457	/nfs/dbraw/zinc/65/24/57/572652457.db2.gz	NVWHCUSXQSAXIT-BQBZGAKWSA-N	0	0	183.207	0.383	10	30		ACEERN
CC#C[C@@H](O)c1cn(C)nc1C	306437665	572652501	/nfs/dbraw/zinc/65/25/01/572652501.db2.gz	MCAXDLFYLBGULG-SECBINFHSA-N	0	0	164.208	0.785	10	30		ACEERN
C#C[C@@H](NN)c1ccc(OC)nc1	306489807	572652569	/nfs/dbraw/zinc/65/25/69/572652569.db2.gz	XORZFMOGCBLXRK-MRVPVSSYSA-N	0	0	177.207	0.228	10	30		ACEERN
N#CC1(C(=O)N(CCO)C2CC2)CC1	87671706	572652671	/nfs/dbraw/zinc/65/26/71/572652671.db2.gz	AFEOYPPJXWISMG-UHFFFAOYSA-N	0	0	194.234	0.273	10	30		ACEERN
CC[C@H](COC)NC(=O)C1(C#N)CC1	87671794	572652729	/nfs/dbraw/zinc/65/27/29/572652729.db2.gz	ROECRCAPNOFRHH-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)C1(C#N)CC1	87671704	572652752	/nfs/dbraw/zinc/65/27/52/572652752.db2.gz	GRCJMKQOQRBNKB-QMMMGPOBSA-N	0	0	191.234	0.908	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cn1ccnc1	306484799	572652754	/nfs/dbraw/zinc/65/27/54/572652754.db2.gz	QPGFNLXBUUBEQY-MRVPVSSYSA-N	0	0	177.207	0.021	10	30		ACEERN
COC[C@H](C)CNC(=O)C1(C#N)CC1	87671720	572652772	/nfs/dbraw/zinc/65/27/72/572652772.db2.gz	AEGQANPFVDHPAP-MRVPVSSYSA-N	0	0	196.250	0.689	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)C1(C#N)CC1	87671684	572652809	/nfs/dbraw/zinc/65/28/09/572652809.db2.gz	JXPFZHZPXYABKO-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](S)C(=O)NCc1ccncn1	235282740	572652825	/nfs/dbraw/zinc/65/28/25/572652825.db2.gz	KILSJEPQTIFFGL-ZCFIWIBFSA-N	0	0	197.263	0.411	10	30		ACEERN
CNC(=O)ON=C(Cl)C(C)=O	307857629	572652842	/nfs/dbraw/zinc/65/28/42/572652842.db2.gz	GTDAGOBNMQRZAS-UHFFFAOYSA-N	0	0	178.575	0.484	10	30		ACEERN
COC[C@@H](C)NC(=O)C1(C#N)CC1	87671563	572652843	/nfs/dbraw/zinc/65/28/43/572652843.db2.gz	QMXMHWQRHDLMGW-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
N#CCCCn1cnc(C=O)c1	236409749	572652912	/nfs/dbraw/zinc/65/29/12/572652912.db2.gz	JQXAUWMHTVGVMJ-UHFFFAOYSA-N	0	0	163.180	0.999	10	30		ACEERN
CC(C)N(CCO)C(=O)C1(C#N)CC1	87671705	572652916	/nfs/dbraw/zinc/65/29/16/572652916.db2.gz	MBJZDXVJPFLEMR-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
C=CCNC(=O)N1CCC(=O)CC1	306465306	572652919	/nfs/dbraw/zinc/65/29/19/572652919.db2.gz	IQBOPHVXTNUGAO-UHFFFAOYSA-N	0	0	182.223	0.547	10	30		ACEERN
C#CCC[C@H](NN)[C@@H]1CCOC[C@@H]1C	301025132	572652958	/nfs/dbraw/zinc/65/29/58/572652958.db2.gz	PAKCDIQZVMLUBV-AXFHLTTASA-N	0	0	196.294	0.904	10	30		ACEERN
CCN(CCO)C(=O)C1(C#N)CC1	87671661	572652966	/nfs/dbraw/zinc/65/29/66/572652966.db2.gz	RXGQEWFRSWRYBB-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
C#CC[C@@H](C)Nc1nc(C)nc(N)n1	307647711	572652983	/nfs/dbraw/zinc/65/29/83/572652983.db2.gz	FKBQTHRVLWUEOR-ZCFIWIBFSA-N	0	0	191.238	0.586	10	30		ACEERN
COCCN(C)C(=O)C1(C#N)CC1	87671679	572653014	/nfs/dbraw/zinc/65/30/14/572653014.db2.gz	VOOJPMUHQMETKX-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCCNOCC#C	306478313	572653034	/nfs/dbraw/zinc/65/30/34/572653034.db2.gz	CECHLWWSFKSSCR-UHFFFAOYSA-N	0	0	123.155	0.164	10	30		ACEERN
C[C@@H](S)C(=O)NCc1ccon1	235282891	572653036	/nfs/dbraw/zinc/65/30/36/572653036.db2.gz	GOQPGDYGKPSFNL-RXMQYKEDSA-N	0	0	186.236	0.609	10	30		ACEERN
CN(C)/C=C\C(=O)/C=C/N(C)C	83311175	572653068	/nfs/dbraw/zinc/65/30/68/572653068.db2.gz	KOAXIIOHPXRHHO-CGXWXWIYSA-N	0	0	168.240	0.706	10	30		ACEERN
C=CC[C@H]1[C@@H](OC)OC[C@@H]1O	306459481	572653079	/nfs/dbraw/zinc/65/30/79/572653079.db2.gz	GUKSIWJDELAMRA-CSMHCCOUSA-N	0	0	158.197	0.542	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CO)[C@H]1C	307689463	572653088	/nfs/dbraw/zinc/65/30/88/572653088.db2.gz	GRKWKROEDPBPIG-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C[C@@H](S)C(=O)NCc1ccn(C)n1	235282550	572653101	/nfs/dbraw/zinc/65/31/01/572653101.db2.gz	CADSLTDXKZTTQK-ZCFIWIBFSA-N	0	0	199.279	0.355	10	30		ACEERN
Cc1nc(C=NC#N)c(N)n1C	307857170	572653123	/nfs/dbraw/zinc/65/31/23/572653123.db2.gz	ICMVLWLLBFUQPY-UHFFFAOYSA-N	0	0	163.184	0.211	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](O)CC	307642106	572653129	/nfs/dbraw/zinc/65/31/29/572653129.db2.gz	KQRKSWUSSOXTSF-RNFRBKRXSA-N	0	0	157.213	0.448	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)C1(C#N)CC1	87671703	572653168	/nfs/dbraw/zinc/65/31/68/572653168.db2.gz	GRCJMKQOQRBNKB-MRVPVSSYSA-N	0	0	191.234	0.908	10	30		ACEERN
C=C/C=C/C(=O)C(=O)OCC	307856824	572653232	/nfs/dbraw/zinc/65/32/32/572653232.db2.gz	FOWHFJDZCHVXFT-AATRIKPKSA-N	0	0	154.165	0.861	10	30		ACEERN
CCOC[C@@H](C)NC(=O)C1(C#N)CC1	87671709	572653269	/nfs/dbraw/zinc/65/32/69/572653269.db2.gz	VXOYKDUZDIWILK-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
COCCCN(C)C(=O)C1(C#N)CC1	87671752	572653343	/nfs/dbraw/zinc/65/33/43/572653343.db2.gz	XUPHLYDUMHNORK-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@H](CO)CNC(=O)C1(C#N)CC1	87671806	572653351	/nfs/dbraw/zinc/65/33/51/572653351.db2.gz	GCXHOGVVHPRWGA-ZETCQYMHSA-N	0	0	182.223	0.035	10	30		ACEERN
CSCCNC(=O)C1(C#N)CC1	87671779	572653389	/nfs/dbraw/zinc/65/33/89/572653389.db2.gz	ZDWHBWDLHUVJMP-UHFFFAOYSA-N	0	0	184.264	0.769	10	30		ACEERN
CC#CC1(O)CC(OC)C1	306481334	572653392	/nfs/dbraw/zinc/65/33/92/572653392.db2.gz	JXZJPLOKIRKCPL-UHFFFAOYSA-N	0	0	140.182	0.550	10	30		ACEERN
C#CCS(=O)(=O)NCC(C)C	307622876	572653405	/nfs/dbraw/zinc/65/34/05/572653405.db2.gz	LUEBJQRGSBSHGX-UHFFFAOYSA-N	0	0	175.253	0.195	10	30		ACEERN
CCOC[C@H](C)NC(=O)C1(C#N)CC1	87671710	572653410	/nfs/dbraw/zinc/65/34/10/572653410.db2.gz	VXOYKDUZDIWILK-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C(Cl)CNC(=O)[C@H](O)CC	307645930	572653431	/nfs/dbraw/zinc/65/34/31/572653431.db2.gz	ALNSMLNQSGXBLT-ZCFIWIBFSA-N	0	0	177.631	0.626	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)C1(C#N)CC1	87671824	572653436	/nfs/dbraw/zinc/65/34/36/572653436.db2.gz	MVBVLHOBFZMKMK-QMMMGPOBSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CCC(=O)N[C@@H]1CCC[C@H]1O	306482223	572654270	/nfs/dbraw/zinc/65/42/70/572654270.db2.gz	MBVICGCPKSGIAG-HTQZYQBOSA-N	0	0	169.224	0.592	10	30		ACEERN
C=CCON[C@@H]1CCCOC1	307650279	572654271	/nfs/dbraw/zinc/65/42/71/572654271.db2.gz	HHVSNGXSQBWZOP-MRVPVSSYSA-N	0	0	157.213	0.873	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C=CCCC1	306450732	572653494	/nfs/dbraw/zinc/65/34/94/572653494.db2.gz	ZNTOOBGLEKGNLC-SECBINFHSA-N	0	0	181.235	0.760	10	30		ACEERN
C#CCSCCOCCO	306401599	572653626	/nfs/dbraw/zinc/65/36/26/572653626.db2.gz	PDUAKSLZUPHQLQ-UHFFFAOYSA-N	0	0	160.238	0.362	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CC[C@@H](C)O1	235281631	572653650	/nfs/dbraw/zinc/65/36/50/572653650.db2.gz	WDGJVBMFUAMHFQ-VGMNWLOBSA-N	0	0	168.240	0.409	10	30		ACEERN
N#C[C@@H](CNC1COC1)C(F)(F)F	236127634	572653672	/nfs/dbraw/zinc/65/36/72/572653672.db2.gz	NCLNHPBOFPTMAG-YFKPBYRVSA-N	0	0	194.156	0.677	10	30		ACEERN
COC[C@H](C)N(C)C(=O)C1(C#N)CC1	87671683	572653719	/nfs/dbraw/zinc/65/37/19/572653719.db2.gz	JXPFZHZPXYABKO-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@H](C)/C(N)=C/C(=O)OC	307660450	572653759	/nfs/dbraw/zinc/65/37/59/572653759.db2.gz	TZNILHNWUBNFPT-ZHURGCMGSA-N	0	0	155.197	0.824	10	30		ACEERN
C[C@@](O)(C=O)CC[C@H]1CCCO1	85074190	572653804	/nfs/dbraw/zinc/65/38/04/572653804.db2.gz	CHILIPYMZLFXSP-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
Cc1nnc(C)c(C#N)c1C#N	38889374	572653870	/nfs/dbraw/zinc/65/38/70/572653870.db2.gz	FJCALPBVXBJDSN-UHFFFAOYSA-N	0	0	158.164	0.837	10	30		ACEERN
C=C[C@@H](CO)Nc1cnc(C#N)cn1	306472176	572655784	/nfs/dbraw/zinc/65/57/84/572655784.db2.gz	JXEURPVNTALDGO-ZETCQYMHSA-N	0	0	190.206	0.307	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C(=O)OC)C1	234530433	572653891	/nfs/dbraw/zinc/65/38/91/572653891.db2.gz	VNKYJIAYVLETLK-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
CCCn1nccc1[C@](C)(O)C=O	85074095	572653972	/nfs/dbraw/zinc/65/39/72/572653972.db2.gz	TXIYWUGBGGADTE-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
CCCn1nccc1[C@@](C)(O)C=O	85074097	572654037	/nfs/dbraw/zinc/65/40/37/572654037.db2.gz	TXIYWUGBGGADTE-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
CCn1cc(C[C@](C)(O)C=O)cn1	85073768	572654074	/nfs/dbraw/zinc/65/40/74/572654074.db2.gz	FNBPGGKUTNDZMO-VIFPVBQESA-N	0	0	182.223	0.395	10	30		ACEERN
C#C[C@H](O)[C@@H](C)OCC	306479548	572654130	/nfs/dbraw/zinc/65/41/30/572654130.db2.gz	FXXBSOPVDOCZRN-RQJHMYQMSA-N	0	0	128.171	0.406	10	30		ACEERN
C=C(C[N@H+]1C[C@H](O)CC[C@H]1C)C(=O)[O-]	307674539	572654219	/nfs/dbraw/zinc/65/42/19/572654219.db2.gz	DEHAVOYCNFETGY-RKDXNWHRSA-N	0	0	199.250	0.472	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@H]1OCC	306487659	572654301	/nfs/dbraw/zinc/65/43/01/572654301.db2.gz	UFXKESGMFMQGLK-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CC(C)n1ncnc1C[C@@](C)(O)C=O	85073797	572654342	/nfs/dbraw/zinc/65/43/42/572654342.db2.gz	ZTAHRCKPWBRCJG-SECBINFHSA-N	0	0	197.238	0.351	10	30		ACEERN
C=C(C)[C@H]1C[C@@H](O)CO1	306486032	572654383	/nfs/dbraw/zinc/65/43/83/572654383.db2.gz	WJYGDXHXZGRMKN-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
N#C[C@H](CNC1COC1)C(F)(F)F	236129224	572654410	/nfs/dbraw/zinc/65/44/10/572654410.db2.gz	NCLNHPBOFPTMAG-RXMQYKEDSA-N	0	0	194.156	0.677	10	30		ACEERN
C#CCNC[C@@H](C#N)C(F)(F)F	236129301	572654415	/nfs/dbraw/zinc/65/44/15/572654415.db2.gz	ZVJVOINFCWIGIU-ZCFIWIBFSA-N	0	0	176.141	0.911	10	30		ACEERN
C=C[C@H](C)[C@]1(C)[C@H](C)O[C@H](O)[C@H]1O	306489256	572654450	/nfs/dbraw/zinc/65/44/50/572654450.db2.gz	WIAKMOUZQJXDIP-GENCIFFESA-N	0	0	186.251	0.913	10	30		ACEERN
C[C@@H](O)C#C/C=C\CCCO	307856003	572654455	/nfs/dbraw/zinc/65/44/55/572654455.db2.gz	DKNPSEYHBXNGHX-PKRMOACSSA-N	0	0	154.209	0.699	10	30		ACEERN
C=CC[C@@H]1OC[C@H](O)[C@@H]1C	306476370	572654485	/nfs/dbraw/zinc/65/44/85/572654485.db2.gz	WEXRRPPPRZTPAC-FXQIFTODSA-N	0	0	142.198	0.958	10	30		ACEERN
C=CCO[C@@H](C)C(=O)NCC	307861098	572654526	/nfs/dbraw/zinc/65/45/26/572654526.db2.gz	GYZVFCNHQICRQL-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
N#CCSCC(=O)NCCF	307855946	572654539	/nfs/dbraw/zinc/65/45/39/572654539.db2.gz	CORFGRZHZZHSPC-UHFFFAOYSA-N	0	0	176.216	0.329	10	30		ACEERN
C=C(C)[C@]12O[C@H]1CC[C@H]2O	306445868	572654585	/nfs/dbraw/zinc/65/45/85/572654585.db2.gz	TZBXBCWTTXSTBA-GJMOJQLCSA-N	0	0	140.182	0.855	10	30		ACEERN
CCCn1ncnc1C[C@@](C)(O)C=O	85074015	572654613	/nfs/dbraw/zinc/65/46/13/572654613.db2.gz	UBMXGGRWJDCFGY-SECBINFHSA-N	0	0	197.238	0.181	10	30		ACEERN
CC(C)n1ccc(C[C@](C)(O)C=O)n1	85074458	572654637	/nfs/dbraw/zinc/65/46/37/572654637.db2.gz	IMSRDMMGUARTJZ-JTQLQIEISA-N	0	0	196.250	0.956	10	30		ACEERN
CC(C)n1ccc(C[C@@](C)(O)C=O)n1	85074460	572654804	/nfs/dbraw/zinc/65/48/04/572654804.db2.gz	IMSRDMMGUARTJZ-SNVBAGLBSA-N	0	0	196.250	0.956	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1CSC(=O)C1	307696967	572654859	/nfs/dbraw/zinc/65/48/59/572654859.db2.gz	FRELJZPBBUWDQP-RNFRBKRXSA-N	0	0	199.275	0.957	10	30		ACEERN
CSCCNCC#N	70184703	572657671	/nfs/dbraw/zinc/65/76/71/572657671.db2.gz	SBWSBGULTPYDLP-UHFFFAOYSA-N	0	0	130.216	0.463	10	30		ACEERN
N#CCN[C@H](CO)c1ccco1	308086527	572654896	/nfs/dbraw/zinc/65/48/96/572654896.db2.gz	OPUUWDXACZLIRG-SSDOTTSWSA-N	0	0	166.180	0.426	10	30		ACEERN
C=C[C@]12OCC[C@H]1C[C@H]2CO	306464002	572654899	/nfs/dbraw/zinc/65/48/99/572654899.db2.gz	AJXIALZFHZBJFB-CIUDSAMLSA-N	0	0	154.209	0.960	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCOC1	307622952	572654932	/nfs/dbraw/zinc/65/49/32/572654932.db2.gz	DBCLTTWTHHLJDH-SSDOTTSWSA-N	0	0	156.181	0.752	10	30		ACEERN
CC[C@@H](C)N1CCNC(=O)[C@H]1CC#N	251859805	572654960	/nfs/dbraw/zinc/65/49/60/572654960.db2.gz	OFRNFTMUXCTWTO-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2NCC(=O)N[C@@H]2C1	307667051	572654978	/nfs/dbraw/zinc/65/49/78/572654978.db2.gz	NZLLSZVBTMYOOZ-HRDYMLBCSA-N	0	0	180.251	0.429	10	30		ACEERN
C=C[C@@H]1CO[C@@H](C)C[C@@H]1O	306474204	572654996	/nfs/dbraw/zinc/65/49/96/572654996.db2.gz	LOXXGEMFYBFUJV-RNJXMRFFSA-N	0	0	142.198	0.958	10	30		ACEERN
C#CC[C@@H](O)/C=C\C(=O)OC	307855955	572655027	/nfs/dbraw/zinc/65/50/27/572655027.db2.gz	DBTQHMVMUWPBME-KXTMECRCSA-N	0	0	154.165	0.100	10	30		ACEERN
CCCn1cc([C@@](C)(O)C=O)cn1	85073875	572655036	/nfs/dbraw/zinc/65/50/36/572655036.db2.gz	XBEWJBBFSMXJSQ-VIFPVBQESA-N	0	0	182.223	0.700	10	30		ACEERN
CC#C[C@]1(O)COCC1(C)C	307634088	572655053	/nfs/dbraw/zinc/65/50/53/572655053.db2.gz	OYRGZCSSWRVFSW-VIFPVBQESA-N	0	0	154.209	0.797	10	30		ACEERN
C#C[C@H](O)[C@@H]1OC(C)(C)OC[C@H]1C	307650394	572655128	/nfs/dbraw/zinc/65/51/28/572655128.db2.gz	QSJBRXGSDZAJNF-HRDYMLBCSA-N	0	0	184.235	0.768	10	30		ACEERN
CCCn1cc([C@](C)(O)C=O)cn1	85073873	572655140	/nfs/dbraw/zinc/65/51/40/572655140.db2.gz	XBEWJBBFSMXJSQ-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
COc1cccc(C=NN)c1	307855971	572655211	/nfs/dbraw/zinc/65/52/11/572655211.db2.gz	CPWMQGOGBWSXKW-UHFFFAOYSA-N	0	0	150.181	0.988	10	30		ACEERN
C#C[C@@](O)(CC)[C@@H]1CCOC1	307686338	572655217	/nfs/dbraw/zinc/65/52/17/572655217.db2.gz	KAMDVAZGJKZEPA-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C#C[C@H](COC)NC(=O)CCC	308086833	572655295	/nfs/dbraw/zinc/65/52/95/572655295.db2.gz	OZHNGSKSNGONSR-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=C[C@@H](O)C(=O)OC/C=C\Cl	307855848	572655411	/nfs/dbraw/zinc/65/54/11/572655411.db2.gz	CKPFHCOKZURYPA-KGJQDRRLSA-N	0	0	176.599	0.829	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@H]1CCCO	307615893	572655417	/nfs/dbraw/zinc/65/54/17/572655417.db2.gz	NFRAMNPBTCJXMR-BDAKNGLRSA-N	0	0	184.235	0.912	10	30		ACEERN
C#CCOC(=O)[C@@H]1OCC[C@H]1C	306425747	572655434	/nfs/dbraw/zinc/65/54/34/572655434.db2.gz	JQUMXMCOQDBOCG-HTQZYQBOSA-N	0	0	168.192	0.588	10	30		ACEERN
CCC(N)=[NH+]OC[C@H](C)OC	307855791	572655450	/nfs/dbraw/zinc/65/54/50/572655450.db2.gz	CHJADWOCJFHSBK-LURJTMIESA-N	0	0	160.217	0.720	10	30		ACEERN
N#CCc1c2c(n[nH]c1=O)CCCC2	77060287	572655471	/nfs/dbraw/zinc/65/54/71/572655471.db2.gz	CUVBBIVBZHPEEQ-UHFFFAOYSA-N	0	0	189.218	0.715	10	30		ACEERN
CCn1nc2c(c(C#N)c1=O)CCC2	77067134	572655499	/nfs/dbraw/zinc/65/54/99/572655499.db2.gz	KXAHVMFEZMDHGT-UHFFFAOYSA-N	0	0	189.218	0.624	10	30		ACEERN
CCn1nc(C)cc1C[C@@](C)(O)C=O	85074193	572655502	/nfs/dbraw/zinc/65/55/02/572655502.db2.gz	HCPZUXGRWFSJEC-SNVBAGLBSA-N	0	0	196.250	0.704	10	30		ACEERN
CC(C)n1ncnc1C[C@](C)(O)C=O	85073796	572655505	/nfs/dbraw/zinc/65/55/05/572655505.db2.gz	ZTAHRCKPWBRCJG-VIFPVBQESA-N	0	0	197.238	0.351	10	30		ACEERN
N#Cc1ccc(-n2cnnn2)c(N)c1	96600997	572655507	/nfs/dbraw/zinc/65/55/07/572655507.db2.gz	UCPGVNKZOJBHEC-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
CCc1cc(C[C@@](C)(O)C=O)n(C)n1	85074588	572655510	/nfs/dbraw/zinc/65/55/10/572655510.db2.gz	UHWHHSFFVZPGAR-SNVBAGLBSA-N	0	0	196.250	0.475	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@H]2OCC=C[C@H]2O1	306483137	572655516	/nfs/dbraw/zinc/65/55/16/572655516.db2.gz	OTUYMBXYMYHRKZ-QCLAVDOMSA-N	0	0	182.219	0.646	10	30		ACEERN
C=C(C)[C@H](O)[C@@H]1C=C[C@@H]1CO	306435862	572655528	/nfs/dbraw/zinc/65/55/28/572655528.db2.gz	CAXZLFRWMINQIQ-HLTSFMKQSA-N	0	0	154.209	0.718	10	30		ACEERN
C#CC(=O)N[C@@H](C#C)C(C)(C)OC	306410020	572655556	/nfs/dbraw/zinc/65/55/56/572655556.db2.gz	JEJPHWWPQVRGBF-QMMMGPOBSA-N	0	0	179.219	0.163	10	30		ACEERN
C=CCC1(O)COCCOC1	306460843	572655572	/nfs/dbraw/zinc/65/55/72/572655572.db2.gz	IAZCQYIQSDGHQV-UHFFFAOYSA-N	0	0	158.197	0.340	10	30		ACEERN
C=C[C@@H](C)n1cnc([N+](=O)[O-])n1	306461573	572655577	/nfs/dbraw/zinc/65/55/77/572655577.db2.gz	FXBVXJWUUHRBGH-RXMQYKEDSA-N	0	0	168.156	0.933	10	30		ACEERN
Cn1nc2c(c(C#N)c1=O)CCC2	77067041	572655590	/nfs/dbraw/zinc/65/55/90/572655590.db2.gz	JYHDBTCTRFLRMN-UHFFFAOYSA-N	0	0	175.191	0.141	10	30		ACEERN
CC[C@H](C)N1CCNC(=O)[C@H]1CC#N	251859802	572655606	/nfs/dbraw/zinc/65/56/06/572655606.db2.gz	OFRNFTMUXCTWTO-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C/C(=C/CC#N)[C@@H]([NH3+])C(=O)[O-]	307857725	572655636	/nfs/dbraw/zinc/65/56/36/572655636.db2.gz	HHBVTGMOXODUGY-CWVDAHFDSA-N	0	0	154.169	0.258	10	30		ACEERN
C[C@H]1C[C@H]1C=[NH+]n1cnnc1	307855863	572655678	/nfs/dbraw/zinc/65/56/78/572655678.db2.gz	CKYSDHGRYWOJIQ-BQBZGAKWSA-N	0	0	150.185	0.768	10	30		ACEERN
C/C=C\C(=O)S[C@H]1CC(=O)N1	307861481	572655685	/nfs/dbraw/zinc/65/56/85/572655685.db2.gz	MQDHFYBMWJFPSI-GFNSNHMOSA-N	0	0	171.221	0.668	10	30		ACEERN
CCC(N)=[NH+]OC[C@@H](C)OC	307855793	572655695	/nfs/dbraw/zinc/65/56/95/572655695.db2.gz	CHJADWOCJFHSBK-ZCFIWIBFSA-N	0	0	160.217	0.720	10	30		ACEERN
CC(C)NC(=O)NCCC#N	48331362	572655715	/nfs/dbraw/zinc/65/57/15/572655715.db2.gz	APWOKDIDDARMEF-UHFFFAOYSA-N	0	0	155.201	0.608	10	30		ACEERN
C#CCC[C@](C)(O)C(OC)OC	85073584	572655730	/nfs/dbraw/zinc/65/57/30/572655730.db2.gz	NESNAUSHOWUUMD-VIFPVBQESA-N	0	0	172.224	0.770	10	30		ACEERN
O=C[C@H]1NCCc2scnc21	74333794	572655732	/nfs/dbraw/zinc/65/57/32/572655732.db2.gz	ZARPFJBVTBDLMM-RXMQYKEDSA-N	0	0	168.221	0.529	10	30		ACEERN
Cn1nc2c(c(C#N)c1=O)CCCC2	77067330	572656002	/nfs/dbraw/zinc/65/60/02/572656002.db2.gz	RLKDTWHESJSYQW-UHFFFAOYSA-N	0	0	189.218	0.531	10	30		ACEERN
CCc1cc(C[C@](C)(O)C=O)n(C)n1	85074586	572655806	/nfs/dbraw/zinc/65/58/06/572655806.db2.gz	UHWHHSFFVZPGAR-JTQLQIEISA-N	0	0	196.250	0.475	10	30		ACEERN
C#CCNC[C@H](C#N)C(F)(F)F	236127749	572655831	/nfs/dbraw/zinc/65/58/31/572655831.db2.gz	ZVJVOINFCWIGIU-LURJTMIESA-N	0	0	176.141	0.911	10	30		ACEERN
CCn1nc(C)cc1C[C@](C)(O)C=O	85074192	572655846	/nfs/dbraw/zinc/65/58/46/572655846.db2.gz	HCPZUXGRWFSJEC-JTQLQIEISA-N	0	0	196.250	0.704	10	30		ACEERN
C=C[C@@H](O)C(=O)OCC(F)(F)F	308086873	572655852	/nfs/dbraw/zinc/65/58/52/572655852.db2.gz	PEEBAYYDMYLJQD-SCSAIBSYSA-N	0	0	184.113	0.639	10	30		ACEERN
C=CCO[C@H](C)C(=O)NCC	307861097	572655853	/nfs/dbraw/zinc/65/58/53/572655853.db2.gz	GYZVFCNHQICRQL-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C#CCON=c1cc(OC)nc[nH]1	306416138	572655881	/nfs/dbraw/zinc/65/58/81/572655881.db2.gz	QZTUKPIYRANHHH-UHFFFAOYSA-N	0	0	179.179	0.462	10	30		ACEERN
CCn1nncc1C#C[C@@](C)(O)CC	306413648	572655895	/nfs/dbraw/zinc/65/58/95/572655895.db2.gz	SZFXJVCMWBOFOI-JTQLQIEISA-N	0	0	193.250	0.811	10	30		ACEERN
COC[C@H](C)CN(C)C(=O)CS	308086853	572655896	/nfs/dbraw/zinc/65/58/96/572655896.db2.gz	PDEKCTJKXRRRHY-SSDOTTSWSA-N	0	0	191.296	0.657	10	30		ACEERN
C=C[C@H](O)C(=O)OC/C=C\Cl	307855849	572655928	/nfs/dbraw/zinc/65/59/28/572655928.db2.gz	CKPFHCOKZURYPA-SYDCGGLASA-N	0	0	176.599	0.829	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@@H]([C@@H](O)C=C)O1	307685816	572655969	/nfs/dbraw/zinc/65/59/69/572655969.db2.gz	ZVGXPGCIBYPHPD-RYPBNFRJSA-N	0	0	170.208	0.238	10	30		ACEERN
C[C@@H]1C[C@@H]1C=[NH+]n1cnnc1	307855866	572655974	/nfs/dbraw/zinc/65/59/74/572655974.db2.gz	CKYSDHGRYWOJIQ-RNFRBKRXSA-N	0	0	150.185	0.768	10	30		ACEERN
C#CC(=O)N1CCN=C1SC	306433459	572657702	/nfs/dbraw/zinc/65/77/02/572657702.db2.gz	WVXHOAZAACMEAZ-UHFFFAOYSA-N	0	0	168.221	0.181	10	30		ACEERN
C/C=C\C(=O)S[C@@H]1CC(=O)N1	307861482	572656065	/nfs/dbraw/zinc/65/60/65/572656065.db2.gz	MQDHFYBMWJFPSI-VROIDLATSA-N	0	0	171.221	0.668	10	30		ACEERN
N#CCc1c2c(n[nH]c1=O)CCC2	77060182	572656099	/nfs/dbraw/zinc/65/60/99/572656099.db2.gz	HMALVWATNZODEH-UHFFFAOYSA-N	0	0	175.191	0.325	10	30		ACEERN
CCn1cc(C[C@@](C)(O)C=O)cn1	85073770	572656126	/nfs/dbraw/zinc/65/61/26/572656126.db2.gz	FNBPGGKUTNDZMO-SECBINFHSA-N	0	0	182.223	0.395	10	30		ACEERN
C=C[C@@H](O)C(=O)OC/C=C/Cl	307855846	572656195	/nfs/dbraw/zinc/65/61/95/572656195.db2.gz	CKPFHCOKZURYPA-FCJGRKLLSA-N	0	0	176.599	0.829	10	30		ACEERN
O=C[C@@H]1NCCc2scnc21	74333796	572656230	/nfs/dbraw/zinc/65/62/30/572656230.db2.gz	ZARPFJBVTBDLMM-YFKPBYRVSA-N	0	0	168.221	0.529	10	30		ACEERN
C=CCC(=O)N[C@H]1CCC[C@@H]1O	306482228	572656231	/nfs/dbraw/zinc/65/62/31/572656231.db2.gz	MBVICGCPKSGIAG-YUMQZZPRSA-N	0	0	169.224	0.592	10	30		ACEERN
CCCn1ncnc1C[C@](C)(O)C=O	85074014	572656232	/nfs/dbraw/zinc/65/62/32/572656232.db2.gz	UBMXGGRWJDCFGY-VIFPVBQESA-N	0	0	197.238	0.181	10	30		ACEERN
C=CCCC(=O)OCCCO	307855845	572656286	/nfs/dbraw/zinc/65/62/86/572656286.db2.gz	CKMGWBVQXNGMHR-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
C=C(C)[C@]1(C)C[C@H](O)C(=O)O1	306431273	572656312	/nfs/dbraw/zinc/65/63/12/572656312.db2.gz	LVNKMOMWJWHBOV-XPUUQOCRSA-N	0	0	156.181	0.629	10	30		ACEERN
Cn1nc2c(c(CC#N)c1=O)CCC2	77067058	572656435	/nfs/dbraw/zinc/65/64/35/572656435.db2.gz	HNDXUFZOFRORJV-UHFFFAOYSA-N	0	0	189.218	0.335	10	30		ACEERN
C[C@H]1C[C@@H]1C=[NH+]n1cnnc1	307855865	572656463	/nfs/dbraw/zinc/65/64/63/572656463.db2.gz	CKYSDHGRYWOJIQ-NKWVEPMBSA-N	0	0	150.185	0.768	10	30		ACEERN
C[C@@H]1C[C@H]1C=[NH+]n1cnnc1	307855868	572656531	/nfs/dbraw/zinc/65/65/31/572656531.db2.gz	CKYSDHGRYWOJIQ-RQJHMYQMSA-N	0	0	150.185	0.768	10	30		ACEERN
C[C@@](O)(C=O)CC[C@@H]1CCCO1	85074185	572656539	/nfs/dbraw/zinc/65/65/39/572656539.db2.gz	CHILIPYMZLFXSP-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
C#CC[C@@H](O)C1CSC1	404650858	572656558	/nfs/dbraw/zinc/65/65/58/572656558.db2.gz	JYNWUJYICXVTPX-SSDOTTSWSA-N	0	0	142.223	0.734	10	30		ACEERN
C=C[C@H](O)[C@@]1(OC)C=C[C@@H](OC)O1	238381143	572657588	/nfs/dbraw/zinc/65/75/88/572657588.db2.gz	OPIWTXUIODJCJM-XHNCKOQMSA-N	0	0	186.207	0.435	10	30		ACEERN
C#CCC[C@@](C)(O)C(OC)OC	85073582	572656675	/nfs/dbraw/zinc/65/66/75/572656675.db2.gz	NESNAUSHOWUUMD-SECBINFHSA-N	0	0	172.224	0.770	10	30		ACEERN
C=CCNC(=O)N[C@@H](C=C)CO	308086842	572656686	/nfs/dbraw/zinc/65/66/86/572656686.db2.gz	PAMFEWJEIMTVIO-ZETCQYMHSA-N	0	0	170.212	0.019	10	30		ACEERN
C[C@@H](CO)[C@@H](O)C#C[Si](C)(C)C	306445373	572656751	/nfs/dbraw/zinc/65/67/51/572656751.db2.gz	SNAZIEYFDUWDQV-IUCAKERBSA-N	0	0	186.327	0.857	10	30		ACEERN
C[C@@H](S)C(=O)NCc1nccn1C	235283614	572656752	/nfs/dbraw/zinc/65/67/52/572656752.db2.gz	GESAYADDLPKASH-ZCFIWIBFSA-N	0	0	199.279	0.355	10	30		ACEERN
C#C[C@@H](C)OC(=O)C(F)F	306492599	572657611	/nfs/dbraw/zinc/65/76/11/572657611.db2.gz	QJUMMWRFTVUTTK-SCSAIBSYSA-N	0	0	148.108	0.816	10	30		ACEERN
C=C[C@H](O)C(=O)OC/C=C/Cl	307855851	572656892	/nfs/dbraw/zinc/65/68/92/572656892.db2.gz	CKPFHCOKZURYPA-YUDCMIJISA-N	0	0	176.599	0.829	10	30		ACEERN
CCCn1ccnc1[C@](C)(O)C=O	85074091	572656899	/nfs/dbraw/zinc/65/68/99/572656899.db2.gz	LHOLHHLDIGUULX-SECBINFHSA-N	0	0	182.223	0.700	10	30		ACEERN
C=CCN(CC1CC1)C(N)=O	307857779	572657614	/nfs/dbraw/zinc/65/76/14/572657614.db2.gz	DKUMAKUZJGVSFU-UHFFFAOYSA-N	0	0	154.213	0.963	10	30		ACEERN
C#C[C@H](C)NOC(C)C	306421004	572657617	/nfs/dbraw/zinc/65/76/17/572657617.db2.gz	YJAZHCWODHANOX-ZETCQYMHSA-N	0	0	127.187	0.938	10	30		ACEERN
C[C@H](O)C#C/C=C\CCCO	307856004	572657028	/nfs/dbraw/zinc/65/70/28/572657028.db2.gz	DKNPSEYHBXNGHX-XADBCAIWSA-N	0	0	154.209	0.699	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](O)CC	307642008	572657090	/nfs/dbraw/zinc/65/70/90/572657090.db2.gz	KQRKSWUSSOXTSF-BQBZGAKWSA-N	0	0	157.213	0.448	10	30		ACEERN
C/C(=C/CC#N)[C@H]([NH3+])C(=O)[O-]	307857726	572657095	/nfs/dbraw/zinc/65/70/95/572657095.db2.gz	HHBVTGMOXODUGY-LMXCLXGDSA-N	0	0	154.169	0.258	10	30		ACEERN
CC#C[C@H](C)[C@@H](O)[C@@H](C)CO	306446009	572657108	/nfs/dbraw/zinc/65/71/08/572657108.db2.gz	RPWAXBHFIXXDQN-XHNCKOQMSA-N	0	0	156.225	0.635	10	30		ACEERN
C#C[C@@H](C)[NH2+][C@H](C=C)C(=O)[O-]	301044049	572657248	/nfs/dbraw/zinc/65/72/48/572657248.db2.gz	MAVBMVPAMGFNDZ-RNFRBKRXSA-N	0	0	153.181	0.237	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(F)(F)F	308086872	572657637	/nfs/dbraw/zinc/65/76/37/572657637.db2.gz	PEEBAYYDMYLJQD-BYPYZUCNSA-N	0	0	184.113	0.639	10	30		ACEERN
C[C@](O)(C=O)CC[C@@H]1CCCO1	85074184	572657294	/nfs/dbraw/zinc/65/72/94/572657294.db2.gz	CHILIPYMZLFXSP-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
CC#C[C@@]1(O)COCC1(C)C	307634085	572657477	/nfs/dbraw/zinc/65/74/77/572657477.db2.gz	OYRGZCSSWRVFSW-SECBINFHSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CC[C@H](NN)[C@H]1C[C@@H]1CC	307652446	572657520	/nfs/dbraw/zinc/65/75/20/572657520.db2.gz	JXGHQVLOOFZXFV-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
C=C(C)C[C@H](O)c1cnn(C)n1	306400529	572657547	/nfs/dbraw/zinc/65/75/47/572657547.db2.gz	OCTCXIBITAAKMD-QMMMGPOBSA-N	0	0	167.212	0.815	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1	301052908	572657748	/nfs/dbraw/zinc/65/77/48/572657748.db2.gz	XCQYZOAUGHNAOT-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C=C(C)c1nnc([C@H](N)COC)o1	238382696	572657767	/nfs/dbraw/zinc/65/77/67/572657767.db2.gz	NMTXWBFSVAAYMZ-ZCFIWIBFSA-N	0	0	183.211	0.749	10	30		ACEERN
O=C(CCCS)OC1COC1	307859446	572657864	/nfs/dbraw/zinc/65/78/64/572657864.db2.gz	GDLOKKKNLFILIL-UHFFFAOYSA-N	0	0	176.237	0.638	10	30		ACEERN
C#CC(=O)N(CC)CCOC	307859455	572657911	/nfs/dbraw/zinc/65/79/11/572657911.db2.gz	GEOVUIVVCJAPEV-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
C#C[C@@H](COC)NC(=O)CCC	308086834	572657994	/nfs/dbraw/zinc/65/79/94/572657994.db2.gz	OZHNGSKSNGONSR-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C=CCC=C(C=O)C(=O)OC	307858363	572658030	/nfs/dbraw/zinc/65/80/30/572658030.db2.gz	JRDKQRSJIYJELT-SMMXGFFBSA-N	0	0	154.165	0.717	10	30		ACEERN
C=C(C)[C@H](O)[C@@H]1C=C[C@H]1CO	306435864	572658104	/nfs/dbraw/zinc/65/81/04/572658104.db2.gz	CAXZLFRWMINQIQ-YIZRAAEISA-N	0	0	154.209	0.718	10	30		ACEERN
C[C@@H](CCO)NC(=O)[C@@H](C)S	235285244	572658129	/nfs/dbraw/zinc/65/81/29/572658129.db2.gz	DXLFXMQWMPRFSQ-NTSWFWBYSA-N	0	0	177.269	0.192	10	30		ACEERN
CC(C)(O)C#C/C=C/CO	221503127	572658141	/nfs/dbraw/zinc/65/81/41/572658141.db2.gz	WEYVXNVDBRUIDB-HWKANZROSA-N	0	0	140.182	0.309	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1C/C(=C\CO)C(=O)O1	306429416	572658182	/nfs/dbraw/zinc/65/81/82/572658182.db2.gz	OXRXADWYBCWSQK-UEXUUTQISA-N	0	0	198.218	0.158	10	30		ACEERN
C#CCCNC(=O)[C@@]1(F)CCOC1	306410033	572658187	/nfs/dbraw/zinc/65/81/87/572658187.db2.gz	JGDISCFWROWUOB-SECBINFHSA-N	0	0	185.198	0.255	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@H]2OCC=C[C@@H]2O1	306483128	572658208	/nfs/dbraw/zinc/65/82/08/572658208.db2.gz	OTUYMBXYMYHRKZ-AATLWQCWSA-N	0	0	182.219	0.646	10	30		ACEERN
CC(C)CC(N)=NOCCO	307858368	572658266	/nfs/dbraw/zinc/65/82/66/572658266.db2.gz	DPOUHPWSWUAAFA-UHFFFAOYSA-N	0	0	160.217	0.314	10	30		ACEERN
C[C@H]1CCC(=NNC(N)=S)C1=O	393319746	572659536	/nfs/dbraw/zinc/65/95/36/572659536.db2.gz	FXHISUHIJRBFRI-BYPYZUCNSA-N	0	0	185.252	0.175	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1ccc[nH]1	306433572	572658512	/nfs/dbraw/zinc/65/85/12/572658512.db2.gz	XDBLRBBEYDAYNY-MRVPVSSYSA-N	0	0	176.219	0.695	10	30		ACEERN
C=CC[C@]1(C)CC(=O)[C@H](O)[C@@H](O)C1	306486617	572658580	/nfs/dbraw/zinc/65/85/80/572658580.db2.gz	SNFJRTBQNDUGAF-SFGNSQDASA-N	0	0	184.235	0.654	10	30		ACEERN
C#CC(=O)N(C)[C@H]1C[C@@H](OC)C1	306431285	572658602	/nfs/dbraw/zinc/65/86/02/572658602.db2.gz	RCRVDMIJGCLTLU-OCAPTIKFSA-N	0	0	167.208	0.255	10	30		ACEERN
CC#C[C@@H](O)CC1(C)OCCO1	306444387	572658639	/nfs/dbraw/zinc/65/86/39/572658639.db2.gz	OTIKERWGCMVCPN-MRVPVSSYSA-N	0	0	170.208	0.524	10	30		ACEERN
CO/C=C\C(=O)COC(C)=O	307859683	572658656	/nfs/dbraw/zinc/65/86/56/572658656.db2.gz	LFPPIRBHFWNJRV-ARJAWSKDSA-N	0	0	158.153	0.279	10	30		ACEERN
C#CCCCNC(=O)C1COC1	308086809	572658671	/nfs/dbraw/zinc/65/86/71/572658671.db2.gz	OWBIDHOLAURMMK-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@@H](C)OC	306426911	572658713	/nfs/dbraw/zinc/65/87/13/572658713.db2.gz	IFWFYAPVLIISQP-JGVFFNPUSA-N	0	0	169.224	0.549	10	30		ACEERN
C=CCn1cc([N+](=O)[O-])cnc1=O	307660191	572658716	/nfs/dbraw/zinc/65/87/16/572658716.db2.gz	BGROCRXJSKMZSS-UHFFFAOYSA-N	0	0	181.151	0.338	10	30		ACEERN
N#CCN[C@@H](CO)c1ccco1	308086528	572658769	/nfs/dbraw/zinc/65/87/69/572658769.db2.gz	OPUUWDXACZLIRG-ZETCQYMHSA-N	0	0	166.180	0.426	10	30		ACEERN
CC1=CC(=O)N(CCC#N)C1=O	48347829	572658798	/nfs/dbraw/zinc/65/87/98/572658798.db2.gz	VIJUYVKTYSOCSI-UHFFFAOYSA-N	0	0	164.164	0.215	10	30		ACEERN
CC#C[C@@H]1O[C@@H](CO)CC[C@H]1OC	306442209	572658812	/nfs/dbraw/zinc/65/88/12/572658812.db2.gz	KELPGZKLOQSDLU-BBBLOLIVSA-N	0	0	184.235	0.565	10	30		ACEERN
CCCC[C@H](O)C#CC#CCO	306450876	572658825	/nfs/dbraw/zinc/65/88/25/572658825.db2.gz	QZHGMEWXZXIITG-JTQLQIEISA-N	0	0	166.220	0.537	10	30		ACEERN
C#CCCC(=O)N(C)CC(=O)OC	234520837	572658841	/nfs/dbraw/zinc/65/88/41/572658841.db2.gz	WUYXNLFKYFPCPQ-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
COC(=O)C1=CC[C@H](C=O)[C@H]1CC=O	238381252	572658842	/nfs/dbraw/zinc/65/88/42/572658842.db2.gz	BRSNXDNYJQTMHH-HTQZYQBOSA-N	0	0	196.202	0.510	10	30		ACEERN
C#CCOC(=O)c1c(C)nn(C)c1N	306457980	572658861	/nfs/dbraw/zinc/65/88/61/572658861.db2.gz	XGWKBPJKXFGSTF-UHFFFAOYSA-N	0	0	193.206	0.101	10	30		ACEERN
C=CC=CC(=O)CC(=O)OC	307859543	572658922	/nfs/dbraw/zinc/65/89/22/572658922.db2.gz	KQTYSJOOMFKUAQ-SNAWJCMRSA-N	0	0	154.165	0.861	10	30		ACEERN
C#C[C@@H](N[C@@H]1CCOC1=O)C(C)C	306448058	572658954	/nfs/dbraw/zinc/65/89/54/572658954.db2.gz	VMKQSONNLUWIPA-RKDXNWHRSA-N	0	0	181.235	0.549	10	30		ACEERN
C=C[C@@H]1OCC=C[C@H]1O	306452906	572658966	/nfs/dbraw/zinc/65/89/66/572658966.db2.gz	XQZYYTQCYBHPGZ-RQJHMYQMSA-N	0	0	126.155	0.488	10	30		ACEERN
C[C@@H]1CCC(=NNC(N)=S)C1=O	393319747	572659579	/nfs/dbraw/zinc/65/95/79/572659579.db2.gz	FXHISUHIJRBFRI-SCSAIBSYSA-N	0	0	185.252	0.175	10	30		ACEERN
COC(=O)C1=CC[C@H](C=O)[C@@H]1CC=O	238381228	572659061	/nfs/dbraw/zinc/65/90/61/572659061.db2.gz	BRSNXDNYJQTMHH-SFYZADRCSA-N	0	0	196.202	0.510	10	30		ACEERN
C#CCONCC(C)(C)CO	307859194	572659078	/nfs/dbraw/zinc/65/90/78/572659078.db2.gz	FFSNVUFGLFLBIA-UHFFFAOYSA-N	0	0	157.213	0.159	10	30		ACEERN
C=C(CO)[C@H]1CC[C@@H](O)C1	306433356	572659584	/nfs/dbraw/zinc/65/95/84/572659584.db2.gz	WRHRINAPDQQWJA-JGVFFNPUSA-N	0	0	142.198	0.696	10	30		ACEERN
C#CCONC(=O)CCC=C	307858306	572659136	/nfs/dbraw/zinc/65/91/36/572659136.db2.gz	FMBBDJLFBNYNBR-UHFFFAOYSA-N	0	0	153.181	0.634	10	30		ACEERN
C#CCOc1ccnc(C#N)n1	306474858	572659150	/nfs/dbraw/zinc/65/91/50/572659150.db2.gz	WWAXZTQWFZVXFW-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
C=C[C@@H]1CC[C@@H](O)[C@@H]1CCO	306466664	572659162	/nfs/dbraw/zinc/65/91/62/572659162.db2.gz	PQAZBUZGQIJIJL-IWSPIJDZSA-N	0	0	156.225	0.942	10	30		ACEERN
C#CC(=O)N(C)Cc1cc[nH]n1	306402629	572659210	/nfs/dbraw/zinc/65/92/10/572659210.db2.gz	RPWALSNAFAJHGV-UHFFFAOYSA-N	0	0	163.180	0.001	10	30		ACEERN
C=CCC[C@@H](C)[C@H](O)CO	306498291	572659222	/nfs/dbraw/zinc/65/92/22/572659222.db2.gz	UAODWIAAWCTNGG-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H]1C	306438580	572659241	/nfs/dbraw/zinc/65/92/41/572659241.db2.gz	MMMPQEBACPOYNF-CBAPKCEASA-N	0	0	167.208	0.463	10	30		ACEERN
C#CCN1CCCn2nccc21	307666021	572659253	/nfs/dbraw/zinc/65/92/53/572659253.db2.gz	BMSDQZNTYMYXOT-UHFFFAOYSA-N	0	0	161.208	0.726	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC(C#N)CC1	70212653	572659596	/nfs/dbraw/zinc/65/95/96/572659596.db2.gz	OUSZJWOZDXRISS-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CC#CCSc1nnnn1CC	306422968	572659338	/nfs/dbraw/zinc/65/93/38/572659338.db2.gz	HTMXAICHQVGHBQ-UHFFFAOYSA-N	0	0	182.252	0.808	10	30		ACEERN
C=C[C@@H](O)[C@@H](C)OC(C)=O	306473544	572659379	/nfs/dbraw/zinc/65/93/79/572659379.db2.gz	JPWOPKXQFMNFPI-IYSWYEEDSA-N	0	0	144.170	0.485	10	30		ACEERN
CC1=CC(=O)COCCCO1	307859667	572659503	/nfs/dbraw/zinc/65/95/03/572659503.db2.gz	LCFRHGFSZCFCLI-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H]1CCO1	307694788	572659426	/nfs/dbraw/zinc/65/94/26/572659426.db2.gz	XWIGQYLNNRULHA-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C=CC[C@H](O)Cn1ccnc1	307663584	572659430	/nfs/dbraw/zinc/65/94/30/572659430.db2.gz	XLEFBWVBMRPEAY-QMMMGPOBSA-N	0	0	152.197	0.820	10	30		ACEERN
C=C1C[C@H]1C(=O)Nc1ncccn1	221510824	572659459	/nfs/dbraw/zinc/65/94/59/572659459.db2.gz	NVSANQPSLVSRJP-SSDOTTSWSA-N	0	0	175.191	0.991	10	30		ACEERN
C#CCONC(=O)n1ccnc1	306472548	572659461	/nfs/dbraw/zinc/65/94/61/572659461.db2.gz	CAWRNDNSGXTUNM-UHFFFAOYSA-N	0	0	165.152	0.006	10	30		ACEERN
C=C[C@@H]1CN(C(=O)OC)CC[C@H]1O	306460456	572659468	/nfs/dbraw/zinc/65/94/68/572659468.db2.gz	CEHYTZOJKJWXQN-HTQZYQBOSA-N	0	0	185.223	0.622	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CCC1	308086893	572659508	/nfs/dbraw/zinc/65/95/08/572659508.db2.gz	PEVYNJCBCBEKLF-QMMMGPOBSA-N	0	0	169.224	0.450	10	30		ACEERN
CC#CCn1nc(N(C)C)nc1C	306489528	572659848	/nfs/dbraw/zinc/65/98/48/572659848.db2.gz	LWGQJQQMFOAFRJ-UHFFFAOYSA-N	0	0	178.239	0.676	10	30		ACEERN
CC(=O)CCC(=O)OCC#N	307860310	572659854	/nfs/dbraw/zinc/65/98/54/572659854.db2.gz	GGTFTPKYDSIXTR-UHFFFAOYSA-N	0	0	155.153	0.422	10	30		ACEERN
C=C(CN1CCO[C@@H](C)C1)OC	306491365	572659967	/nfs/dbraw/zinc/65/99/67/572659967.db2.gz	LLFGWCGEKBTWGT-VIFPVBQESA-N	0	0	171.240	0.867	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@](C)(O)[C@H]1O	307642013	572660002	/nfs/dbraw/zinc/66/00/02/572660002.db2.gz	JDBLGHLBJABCEH-KATARQTJSA-N	0	0	186.251	0.852	10	30		ACEERN
C=C(CO)[C@H]1CC[C@H](O)C1	306433358	572660202	/nfs/dbraw/zinc/66/02/02/572660202.db2.gz	WRHRINAPDQQWJA-YUMQZZPRSA-N	0	0	142.198	0.696	10	30		ACEERN
C#CCON[C@@H](C)COC	306472130	572660595	/nfs/dbraw/zinc/66/05/95/572660595.db2.gz	CJIIIYKOXIVHRT-ZETCQYMHSA-N	0	0	143.186	0.176	10	30		ACEERN
C[C@@H]1OCC[C@]1(C#N)OCCO	235287681	572660599	/nfs/dbraw/zinc/66/05/99/572660599.db2.gz	JODRTFFDNIPOQA-JGVFFNPUSA-N	0	0	171.196	0.066	10	30		ACEERN
C[C@H](C=O)CN1CCO[C@H](C)C1	251931373	572660618	/nfs/dbraw/zinc/66/06/18/572660618.db2.gz	YTXIDEQIOSZFIC-DTWKUNHWSA-N	0	0	171.240	0.542	10	30		ACEERN
COc1cccc(NC/C(N)=N/O)c1	70202858	572660648	/nfs/dbraw/zinc/66/06/48/572660648.db2.gz	YWDIQHKEHRYDJX-UHFFFAOYSA-N	0	0	195.222	0.854	10	30		ACEERN
C#CCN1C[C@@H](F)C[C@H]1CO	306424421	572660649	/nfs/dbraw/zinc/66/06/49/572660649.db2.gz	IIHUYSZYISAPDM-YUMQZZPRSA-N	0	0	157.188	0.024	10	30		ACEERN
N#CCCNCc1cnc(N)o1	308084514	572661517	/nfs/dbraw/zinc/66/15/17/572661517.db2.gz	MKJWKDROURFTHI-UHFFFAOYSA-N	0	0	166.184	0.260	10	30		ACEERN
C=C[C@H](O)[C@@H]1C(=O)[C@@H]2CC=C[C@H]21	306444665	572660760	/nfs/dbraw/zinc/66/07/60/572660760.db2.gz	RZWVUKCYJMQYOY-LURQLKTLSA-N	0	0	164.204	0.925	10	30		ACEERN
C[C@H](C=O)CN1CCO[C@@H](C)C1	251931374	572660842	/nfs/dbraw/zinc/66/08/42/572660842.db2.gz	YTXIDEQIOSZFIC-IUCAKERBSA-N	0	0	171.240	0.542	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C#N)OCCO	235286686	572660927	/nfs/dbraw/zinc/66/09/27/572660927.db2.gz	JODRTFFDNIPOQA-YUMQZZPRSA-N	0	0	171.196	0.066	10	30		ACEERN
C#CCN(CC=C)C(N)=O	306408221	572660999	/nfs/dbraw/zinc/66/09/99/572660999.db2.gz	HTWMHVKHFDDOGU-UHFFFAOYSA-N	0	0	138.170	0.186	10	30		ACEERN
C#CCn1cc(C#N)c(C)n1	306423647	572661018	/nfs/dbraw/zinc/66/10/18/572661018.db2.gz	FWYDFIOURRLSGC-UHFFFAOYSA-N	0	0	145.165	0.696	10	30		ACEERN
C#CCCN1CC[S@](=O)CC[C@H]1C	307662672	572661051	/nfs/dbraw/zinc/66/10/51/572661051.db2.gz	HSJLDQMLWJNLKZ-ZWNOBZJWSA-N	0	0	199.319	0.853	10	30		ACEERN
C=C[C@@H](SCCC[NH3+])C(=O)[O-]	301001596	572661063	/nfs/dbraw/zinc/66/10/63/572661063.db2.gz	KQZWFBYOPGQODB-ZCFIWIBFSA-N	0	0	175.253	0.708	10	30		ACEERN
CC#C[C@@H](O)[C@H](O)Cc1ccco1	306492178	572661104	/nfs/dbraw/zinc/66/11/04/572661104.db2.gz	OTJUYPZXSAKFTK-NXEZZACHSA-N	0	0	180.203	0.567	10	30		ACEERN
C=CCOc1cc(C#N)ncn1	307667640	572661109	/nfs/dbraw/zinc/66/11/09/572661109.db2.gz	PACWUOAWZBZOPA-UHFFFAOYSA-N	0	0	161.164	0.913	10	30		ACEERN
N#C[C@H]1COC(=O)C1	116089734	572661143	/nfs/dbraw/zinc/66/11/43/572661143.db2.gz	JKVLNTPKAKOYOV-BYPYZUCNSA-N	0	0	111.100	0.073	10	30		ACEERN
C#C[C@H](O)[C@]12CCC[C@H]1O2	306475010	572661498	/nfs/dbraw/zinc/66/14/98/572661498.db2.gz	PWDNXIULMBSXKA-XLPZGREQSA-N	0	0	138.166	0.302	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H](C=C)[C@@H]1O	307629051	572661172	/nfs/dbraw/zinc/66/11/72/572661172.db2.gz	WYXPXSBVDHSWIX-RYPBNFRJSA-N	0	0	154.209	0.716	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)[C@H]1C	306429133	572661173	/nfs/dbraw/zinc/66/11/73/572661173.db2.gz	ODNWAPRTUNZNLS-NQMVMOMDSA-N	0	0	181.235	0.709	10	30		ACEERN
CC(C)CC=NNCCCO	307860400	572661188	/nfs/dbraw/zinc/66/11/88/572661188.db2.gz	GOQVSRGLCLKZJF-UHFFFAOYSA-N	0	0	158.245	0.990	10	30		ACEERN
C#CC(=O)N1C[C@H](C)O[C@H](C)[C@H]1C	306442288	572661502	/nfs/dbraw/zinc/66/15/02/572661502.db2.gz	KOBBGSZNDNPXEQ-DJLDLDEBSA-N	0	0	181.235	0.644	10	30		ACEERN
CC#CC(=O)NCCCSC	307698551	572661227	/nfs/dbraw/zinc/66/12/27/572661227.db2.gz	IDZSIUAFRFZGJP-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
C=CCCC(=O)N[C@H]1C[C@H]1CO	308087218	572661504	/nfs/dbraw/zinc/66/15/04/572661504.db2.gz	PHXGNZBYNVZDNV-YUMQZZPRSA-N	0	0	169.224	0.450	10	30		ACEERN
C#CCCC(=O)Nc1ncnn1C	306445246	572661262	/nfs/dbraw/zinc/66/12/62/572661262.db2.gz	QEIIZZIKGNEDSW-UHFFFAOYSA-N	0	0	178.195	0.167	10	30		ACEERN
C=C(C)C(=O)N[C@@H](C)COC(C)=O	238383824	572661316	/nfs/dbraw/zinc/66/13/16/572661316.db2.gz	GBKLBWHCTZITAT-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)CC	301048681	572661337	/nfs/dbraw/zinc/66/13/37/572661337.db2.gz	QRYQHJBHLZTOOI-ZCFIWIBFSA-N	0	0	143.186	0.577	10	30		ACEERN
C#C[C@H](N[C@H]1CCOC1=O)C(C)C	306448056	572661340	/nfs/dbraw/zinc/66/13/40/572661340.db2.gz	VMKQSONNLUWIPA-IUCAKERBSA-N	0	0	181.235	0.549	10	30		ACEERN
C=CCC[C@@H](O)CNOC	307670301	572661347	/nfs/dbraw/zinc/66/13/47/572661347.db2.gz	UOATWCLOTKVLKI-SSDOTTSWSA-N	0	0	145.202	0.465	10	30		ACEERN
O=C(CS)NCCOCC(F)F	236130293	572661363	/nfs/dbraw/zinc/66/13/63/572661363.db2.gz	KGNDUABTWNDKCT-UHFFFAOYSA-N	0	0	199.222	0.314	10	30		ACEERN
C=C1C[C@H](O)O[C@@H](C)[C@@H]1OC(C)=O	306447788	572661376	/nfs/dbraw/zinc/66/13/76/572661376.db2.gz	UXRROPDNXRMNTP-NBEYISGCSA-N	0	0	186.207	0.602	10	30		ACEERN
C#CC(=O)N1CCC1(C)C	306418659	572661401	/nfs/dbraw/zinc/66/14/01/572661401.db2.gz	VJZHRYWOWDOIPQ-UHFFFAOYSA-N	0	0	137.182	0.631	10	30		ACEERN
C#CCCC(=O)OCC(C)=O	307863571	572661511	/nfs/dbraw/zinc/66/15/11/572661511.db2.gz	IIXLUCQCCNAWAM-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
C#CCCNC(=O)c1cnco1	307697426	572661603	/nfs/dbraw/zinc/66/16/03/572661603.db2.gz	GIOYQZDQDBFAQO-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
C=CC[C@@H](O)C1=COCCO1	307680974	572661623	/nfs/dbraw/zinc/66/16/23/572661623.db2.gz	PKBVOKXAOTUNHL-SSDOTTSWSA-N	0	0	156.181	0.812	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)[C@H](CO)O1	306411243	572661637	/nfs/dbraw/zinc/66/16/37/572661637.db2.gz	KEZISZWYZDIVKJ-CSMHCCOUSA-N	0	0	158.197	0.073	10	30		ACEERN
C#CC[C@H](C)NC(=O)N1CCC1	306442735	572661641	/nfs/dbraw/zinc/66/16/41/572661641.db2.gz	LFWSVANEVKQTOU-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C=CCONC1CCOCC1	307649078	572661703	/nfs/dbraw/zinc/66/17/03/572661703.db2.gz	FTFJCRNTKZNINM-UHFFFAOYSA-N	0	0	157.213	0.873	10	30		ACEERN
C=CCN(C)C(=O)C#CC	306446475	572661775	/nfs/dbraw/zinc/66/17/75/572661775.db2.gz	SKDVCJMDGUEVPP-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
C=CC[C@@H]([C@H](C)O)[C@@H](C)O	306472726	572661817	/nfs/dbraw/zinc/66/18/17/572661817.db2.gz	FVYIFLDUMIWMKW-RNLVFQAGSA-N	0	0	144.214	0.940	10	30		ACEERN
C=C1C[C@H](O)[C@@H](C)[C@@H](O)C1=C	306435769	572661922	/nfs/dbraw/zinc/66/19/22/572661922.db2.gz	BOMHPCXTIJKSRE-VGMNWLOBSA-N	0	0	154.209	0.860	10	30		ACEERN
C=C[C@@H]1CC[C@@](C)(O)[C@H](CO)O1	306454097	572662046	/nfs/dbraw/zinc/66/20/46/572662046.db2.gz	YGINGAXPUPJIFF-HRDYMLBCSA-N	0	0	172.224	0.463	10	30		ACEERN
C#CC(=O)N[C@H](C#C)C(C)(C)OC	306410019	572662154	/nfs/dbraw/zinc/66/21/54/572662154.db2.gz	JEJPHWWPQVRGBF-MRVPVSSYSA-N	0	0	179.219	0.163	10	30		ACEERN
CN(CC[C@@H]1CO1)CC(F)F	307863584	572662201	/nfs/dbraw/zinc/66/22/01/572662201.db2.gz	IJLGHLFRKXBLBK-ZCFIWIBFSA-N	0	0	165.183	0.972	10	30		ACEERN
CN(CC[C@H]1CO1)CC(F)F	307863582	572662230	/nfs/dbraw/zinc/66/22/30/572662230.db2.gz	IJLGHLFRKXBLBK-LURJTMIESA-N	0	0	165.183	0.972	10	30		ACEERN
C#CCN(CC)CCF	306461988	572662319	/nfs/dbraw/zinc/66/23/19/572662319.db2.gz	GORHKXOWOREJGI-UHFFFAOYSA-N	0	0	129.178	0.911	10	30		ACEERN
C=C1C[C@H](O)[C@H](C)[C@@H](O)C1=C	306435765	572662366	/nfs/dbraw/zinc/66/23/66/572662366.db2.gz	BOMHPCXTIJKSRE-CIUDSAMLSA-N	0	0	154.209	0.860	10	30		ACEERN
C=CC(=CNC(=[NH2+])[S-])C(=O)OC	307863841	572662388	/nfs/dbraw/zinc/66/23/88/572662388.db2.gz	CBYLJEXNVZKOMS-SNAWJCMRSA-N	0	0	186.236	0.474	10	30		ACEERN
C=CCOC(=O)/C=C\C(C)=O	116115565	572662570	/nfs/dbraw/zinc/66/25/70/572662570.db2.gz	UUTOSUITTBTJTJ-PLNGDYQASA-N	0	0	154.165	0.861	10	30		ACEERN
C#CC[C@H](C)NC(=O)N[C@H](C)C#C	306451293	572662657	/nfs/dbraw/zinc/66/26/57/572662657.db2.gz	WFIHKYSNHNLTOS-BDAKNGLRSA-N	0	0	178.235	0.719	10	30		ACEERN
C=CCNC(=S)N[C@@H](C)CF	307623437	572662658	/nfs/dbraw/zinc/66/26/58/572662658.db2.gz	DQEURXVXOZTJBL-LURJTMIESA-N	0	0	176.260	0.995	10	30		ACEERN
C#CCCC(=O)[C@@H]1NCCO[C@@H]1C	306403903	572662756	/nfs/dbraw/zinc/66/27/56/572662756.db2.gz	UANKKYYRUGTTHT-PSASIEDQSA-N	0	0	181.235	0.346	10	30		ACEERN
C=C[C@H](C)Sc1nc(N)nc(N)n1	306452538	572662848	/nfs/dbraw/zinc/66/28/48/572662848.db2.gz	HHKFUULMGHDMHZ-BYPYZUCNSA-N	0	0	197.267	0.703	10	30		ACEERN
C#CCOC(=O)c1cccnc1N	307667281	572662866	/nfs/dbraw/zinc/66/28/66/572662866.db2.gz	OMJVISZXVLAKLW-UHFFFAOYSA-N	0	0	176.175	0.454	10	30		ACEERN
N#CCC1(O)CN(CCCF)C1	308087231	572662969	/nfs/dbraw/zinc/66/29/69/572662969.db2.gz	PISOHVOMLVZNJB-UHFFFAOYSA-N	0	0	172.203	0.306	10	30		ACEERN
C#CCCC[C@@H]1COCO[C@H]1O	306450448	572663274	/nfs/dbraw/zinc/66/32/74/572663274.db2.gz	PRIOAILLWQVEDF-RKDXNWHRSA-N	0	0	170.208	0.729	10	30		ACEERN
CCCn1ccn(CCC#N)c1=O	87666415	572664278	/nfs/dbraw/zinc/66/42/78/572664278.db2.gz	NMMHOEKJFKZOJJ-UHFFFAOYSA-N	0	0	179.223	0.973	10	30		ACEERN
C=CCC(=O)N[C@@H]1CCC[C@@H]1O	306482226	572663012	/nfs/dbraw/zinc/66/30/12/572663012.db2.gz	MBVICGCPKSGIAG-SFYZADRCSA-N	0	0	169.224	0.592	10	30		ACEERN
C=C[C@H]1[C@@H]2COC(=O)[C@H]2C[C@H]1O	306454570	572663082	/nfs/dbraw/zinc/66/30/82/572663082.db2.gz	LZSPDDOANPCEKI-DKXJUACHSA-N	0	0	168.192	0.342	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC(C#N)CC1	70212652	572663167	/nfs/dbraw/zinc/66/31/67/572663167.db2.gz	OUSZJWOZDXRISS-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C=C(C)CC(=O)N(C)OC	306477418	572663187	/nfs/dbraw/zinc/66/31/87/572663187.db2.gz	ZYMPVJJYMSCAJZ-UHFFFAOYSA-N	0	0	143.186	0.972	10	30		ACEERN
C#CCNC(=S)NC1CC(OC)C1	306451121	572663198	/nfs/dbraw/zinc/66/31/98/572663198.db2.gz	ZZWJIAIAHGJSLO-UHFFFAOYSA-N	0	0	198.291	0.261	10	30		ACEERN
N#CCNCCOCC(F)F	236134077	572663238	/nfs/dbraw/zinc/66/32/38/572663238.db2.gz	JTXMDYRXPOFYIG-UHFFFAOYSA-N	0	0	164.155	0.381	10	30		ACEERN
Cn1ccn(CCCCC#N)c1=O	87666408	572663446	/nfs/dbraw/zinc/66/34/46/572663446.db2.gz	SDYYRFFANKFYFJ-UHFFFAOYSA-N	0	0	179.223	0.881	10	30		ACEERN
C#CCCCNC(=O)CCC=O	308087754	572663475	/nfs/dbraw/zinc/66/34/75/572663475.db2.gz	QFSTVSHWLYCRHD-UHFFFAOYSA-N	0	0	167.208	0.495	10	30		ACEERN
C[C@@H]1CCN(C)[C@@H](CC#N)C(=O)N1	252108102	572663630	/nfs/dbraw/zinc/66/36/30/572663630.db2.gz	HITWZYZEGBSQLU-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C=C[C@H](C)OC(=O)COC	306496509	572663638	/nfs/dbraw/zinc/66/36/38/572663638.db2.gz	DRHXKFIRNBIIPY-LURJTMIESA-N	0	0	144.170	0.751	10	30		ACEERN
CO[C@H](C=O)C[C@@H](C)CC=O	238384013	572663649	/nfs/dbraw/zinc/66/36/49/572663649.db2.gz	QHJKFKWHTTWHBJ-YUMQZZPRSA-N	0	0	158.197	0.816	10	30		ACEERN
CCCNC(=O)C1(/C(N)=N/O)CCC1	87678914	572663734	/nfs/dbraw/zinc/66/37/34/572663734.db2.gz	UQEPXNYDBXPEKN-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
C[C@H](C#N)COCCOCCO	238384727	572663757	/nfs/dbraw/zinc/66/37/57/572663757.db2.gz	VTLIHJFBLJKMGX-MRVPVSSYSA-N	0	0	173.212	0.172	10	30		ACEERN
C#CCCn1cc(C#N)cn1	306416887	572663772	/nfs/dbraw/zinc/66/37/72/572663772.db2.gz	SFZSLUGTPFUDOO-UHFFFAOYSA-N	0	0	145.165	0.778	10	30		ACEERN
CCn1ccn(CCCC#N)c1=O	87666403	572663793	/nfs/dbraw/zinc/66/37/93/572663793.db2.gz	LKTZUKMWNGIMNQ-UHFFFAOYSA-N	0	0	179.223	0.973	10	30		ACEERN
CCn1cc(C#N)c(N=CN(C)C)n1	714523560	572663820	/nfs/dbraw/zinc/66/38/20/572663820.db2.gz	RPXHBALLBAWEPN-UHFFFAOYSA-N	0	0	191.238	0.996	10	30		ACEERN
Cc1nc2c(o1)[C@H](C=O)NCC2	74338179	572663901	/nfs/dbraw/zinc/66/39/01/572663901.db2.gz	FRGDCQOJQYJEDN-ZETCQYMHSA-N	0	0	166.180	0.369	10	30		ACEERN
C#CCC1(CC#C)[C@@H](O)CCC[C@H]1O	306443361	572663915	/nfs/dbraw/zinc/66/39/15/572663915.db2.gz	MJFKNKVNTBWIEU-PHIMTYICSA-N	0	0	192.258	0.925	10	30		ACEERN
C#CCOC(=O)[C@H]1CCOC[C@H]1C	307683751	572663923	/nfs/dbraw/zinc/66/39/23/572663923.db2.gz	HVWXQDGBDWMKCG-BDAKNGLRSA-N	0	0	182.219	0.835	10	30		ACEERN
C#CC(=O)NCCC1CCOCC1	306463133	572663944	/nfs/dbraw/zinc/66/39/44/572663944.db2.gz	IBEAPHSDNXTYOP-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C=CCC[C@H](C)[C@@H](O)CO	306498294	572663952	/nfs/dbraw/zinc/66/39/52/572663952.db2.gz	UAODWIAAWCTNGG-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C=C(C)CC[C@H]1C(=O)OC[C@H]1O	306437562	572663958	/nfs/dbraw/zinc/66/39/58/572663958.db2.gz	FKWSFVNTELTIIY-HTQZYQBOSA-N	0	0	170.208	0.877	10	30		ACEERN
CCCn1ccn(C[C@@H]2CO2)c1=O	87666370	572664030	/nfs/dbraw/zinc/66/40/30/572664030.db2.gz	VEFWMESYKDJWNT-MRVPVSSYSA-N	0	0	182.223	0.459	10	30		ACEERN
C=CCC[C@@H](C)[C@@H](O)CO	306498293	572664059	/nfs/dbraw/zinc/66/40/59/572664059.db2.gz	UAODWIAAWCTNGG-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
O=CCn1cnc2c1COCC2	74338316	572667204	/nfs/dbraw/zinc/66/72/04/572667204.db2.gz	WCSUWHJSIMHSFL-UHFFFAOYSA-N	0	0	166.180	0.155	10	30		ACEERN
C=C(C)[C@@H](C)[C@@H](O)CO	306483424	572664153	/nfs/dbraw/zinc/66/41/53/572664153.db2.gz	ONWIYMNARYAHIU-RQJHMYQMSA-N	0	0	130.187	0.552	10	30		ACEERN
C#CCn1nc(CC)sc1=N	306426981	572664164	/nfs/dbraw/zinc/66/41/64/572664164.db2.gz	IOOSAZAERJDKOW-UHFFFAOYSA-N	0	0	167.237	0.620	10	30		ACEERN
C#CC[C@H](N)C(=O)c1ccc[nH]1	306419478	572664168	/nfs/dbraw/zinc/66/41/68/572664168.db2.gz	XOWJRJNUVVVEHC-ZETCQYMHSA-N	0	0	162.192	0.548	10	30		ACEERN
C[C@H]1CCN(C)[C@@H](CC#N)C(=O)N1	252108103	572664188	/nfs/dbraw/zinc/66/41/88/572664188.db2.gz	HITWZYZEGBSQLU-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
CC(=O)N(C[C@H](C)C=O)C(C)=O	238384737	572664223	/nfs/dbraw/zinc/66/42/23/572664223.db2.gz	WGUHLDZYTNMFNM-LURJTMIESA-N	0	0	171.196	0.216	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCC[C@H]1O	306437974	572664242	/nfs/dbraw/zinc/66/42/42/572664242.db2.gz	HSLZRAWBWZHQES-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
CCN(CC)C(=O)C1(/C(N)=N\O)CC1	87678930	572664267	/nfs/dbraw/zinc/66/42/67/572664267.db2.gz	PDPZQXBOZYLMEQ-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
C=CC[NH2+][C@@H](C)C[P@@](=O)([O-])O	238386700	572664272	/nfs/dbraw/zinc/66/42/72/572664272.db2.gz	DDHWJHYPMMXSRB-LURJTMIESA-N	0	0	179.156	0.328	10	30		ACEERN
C#C[C@H](C)NC(=O)Cn1ccnc1	306484801	572664311	/nfs/dbraw/zinc/66/43/11/572664311.db2.gz	QPGFNLXBUUBEQY-QMMMGPOBSA-N	0	0	177.207	0.021	10	30		ACEERN
CCCNC(=O)C1(/C(N)=N/O)CC1	87678918	572664345	/nfs/dbraw/zinc/66/43/45/572664345.db2.gz	YZCBDKCCEGAAEX-UHFFFAOYSA-N	0	0	185.227	0.039	10	30		ACEERN
C#CC(=O)NCCc1ccc[nH]1	306453740	572664381	/nfs/dbraw/zinc/66/43/81/572664381.db2.gz	YPEONXSOLZBUTA-UHFFFAOYSA-N	0	0	162.192	0.307	10	30		ACEERN
COc1cc(C=NO)cc(N)c1O	308087656	572664458	/nfs/dbraw/zinc/66/44/58/572664458.db2.gz	FQFNUMMKKBJGOS-UHFFFAOYSA-N	0	0	182.179	0.791	10	30		ACEERN
C#CCON=c1nc(C)[nH]cc1C#N	306468735	572664529	/nfs/dbraw/zinc/66/45/29/572664529.db2.gz	NIAJCTJGJWCHDG-UHFFFAOYSA-N	0	0	188.190	0.633	10	30		ACEERN
C[S@@](=O)c1ccc(C=NN)cc1	393335009	572664591	/nfs/dbraw/zinc/66/45/91/572664591.db2.gz	AOKREQLCPRUKOF-GFCCVEGCSA-N	0	0	182.248	0.717	10	30		ACEERN
C#CCOC(=O)c1cccc[n+]1[O-]	306417847	572664552	/nfs/dbraw/zinc/66/45/52/572664552.db2.gz	UISJIPQOJMRLBU-UHFFFAOYSA-N	0	0	177.159	0.110	10	30		ACEERN
CC(=O)C/C(C)=N/CC[NH+](C)C	117390810	572664574	/nfs/dbraw/zinc/66/45/74/572664574.db2.gz	YPHLYXXEXBWEFV-CSKARUKUSA-N	0	0	170.256	0.988	10	30		ACEERN
C#CCON[C@@H]1CCO[C@@H](C)C1	306473745	572664651	/nfs/dbraw/zinc/66/46/51/572664651.db2.gz	DVWLWCAUMLIBRT-DTWKUNHWSA-N	0	0	169.224	0.708	10	30		ACEERN
C#CCON[C@H](C)COC	306472126	572664665	/nfs/dbraw/zinc/66/46/65/572664665.db2.gz	CJIIIYKOXIVHRT-SSDOTTSWSA-N	0	0	143.186	0.176	10	30		ACEERN
C#CCOC(=O)c1cncc(N)c1	306449520	572664715	/nfs/dbraw/zinc/66/47/15/572664715.db2.gz	ANAKAEJAZUXSCB-UHFFFAOYSA-N	0	0	176.175	0.454	10	30		ACEERN
C=C[C@H](C)CN(C)C(N)=O	306477175	572664734	/nfs/dbraw/zinc/66/47/34/572664734.db2.gz	YQYOTJGJTDLCNV-LURJTMIESA-N	0	0	142.202	0.819	10	30		ACEERN
C=C1[C@H]2[C@@H](O)CC[C@@H]12	306458626	572664753	/nfs/dbraw/zinc/66/47/53/572664753.db2.gz	ZYVTVKHXQUGGOI-LYFYHCNISA-N	0	0	110.156	0.943	10	30		ACEERN
C#CCONc1cnnn1CC	306442947	572664765	/nfs/dbraw/zinc/66/47/65/572664765.db2.gz	ZNQNMRDXABPBML-UHFFFAOYSA-N	0	0	166.184	0.275	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@@H](C)O	306418617	572664830	/nfs/dbraw/zinc/66/48/30/572664830.db2.gz	VHZFKYLVRIJSEO-VDTYLAMSSA-N	0	0	144.170	0.485	10	30		ACEERN
N#CCC[S@](=O)C[C@H]1CCCO1	236412518	572664853	/nfs/dbraw/zinc/66/48/53/572664853.db2.gz	GMXFZUGAXPVUET-PELKAZGASA-N	0	0	187.264	0.828	10	30		ACEERN
CCc1nc(CC=O)cc(=O)[nH]1	74338167	572664872	/nfs/dbraw/zinc/66/48/72/572664872.db2.gz	UVNJHOHXCKYQOW-UHFFFAOYSA-N	0	0	166.180	0.074	10	30		ACEERN
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C#CC(=O)Nc1cncc(C)c1	306414817	572664924	/nfs/dbraw/zinc/66/49/24/572664924.db2.gz	OXWMUHAJUFJACP-UHFFFAOYSA-N	0	0	160.176	0.962	10	30		ACEERN
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C#C[C@@H](N[C@H]1CCOC1=O)C(C)C	306448052	572665005	/nfs/dbraw/zinc/66/50/05/572665005.db2.gz	VMKQSONNLUWIPA-BDAKNGLRSA-N	0	0	181.235	0.549	10	30		ACEERN
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C=CCSc1nc(O)cc(=O)[nH]1	306495861	572665278	/nfs/dbraw/zinc/66/52/78/572665278.db2.gz	CKQDPDHMHFVZHT-UHFFFAOYSA-N	0	0	184.220	0.308	10	30		ACEERN
C#C[C@](C)(O)[C@H](C)[C@H](C)O	306422506	572665414	/nfs/dbraw/zinc/66/54/14/572665414.db2.gz	FIEKTXYUTXQOCX-CSMHCCOUSA-N	0	0	142.198	0.388	10	30		ACEERN
C=C[C@H](C)N1C(=O)CN(C)C1=O	306451511	572665317	/nfs/dbraw/zinc/66/53/17/572665317.db2.gz	SJOGXSBHRJDGCB-LURJTMIESA-N	0	0	168.196	0.455	10	30		ACEERN
C#CCN(C)c1ccnc(C#N)n1	306447086	572665332	/nfs/dbraw/zinc/66/53/32/572665332.db2.gz	TXWNQNMULBMUHI-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
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CC(C)N(C)C(=O)C1(/C(N)=N\O)CC1	87679071	572665377	/nfs/dbraw/zinc/66/53/77/572665377.db2.gz	CRFZEDUPCPKUSZ-UHFFFAOYSA-N	0	0	199.254	0.380	10	30		ACEERN
CC[C@H](C)NC(=O)C1(/C(N)=N/O)CC1	87678968	572665402	/nfs/dbraw/zinc/66/54/02/572665402.db2.gz	WGNRFAZDTCIZEA-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
C=C1C[C@H](O)[C@@H](C)[C@H](O)C1=C	306435767	572665409	/nfs/dbraw/zinc/66/54/09/572665409.db2.gz	BOMHPCXTIJKSRE-HRDYMLBCSA-N	0	0	154.209	0.860	10	30		ACEERN
C#C[C@H](C)OC(=O)C(F)F	306492598	572665422	/nfs/dbraw/zinc/66/54/22/572665422.db2.gz	QJUMMWRFTVUTTK-BYPYZUCNSA-N	0	0	148.108	0.816	10	30		ACEERN
C=C(C)CC(=O)N[C@@H](C)CO	307643597	572665481	/nfs/dbraw/zinc/66/54/81/572665481.db2.gz	PPXXWUABSKYQOO-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
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C=CCON=C(N)[C@H]1CCOC1	308087741	572665489	/nfs/dbraw/zinc/66/54/89/572665489.db2.gz	QDPOKJYBYMVERH-ZETCQYMHSA-N	0	0	170.212	0.498	10	30		ACEERN
C[C@@H](C#N)NCCCCN[C@H](C)C#N	238384397	572665500	/nfs/dbraw/zinc/66/55/00/572665500.db2.gz	SVNCZHNFRZNBME-AOOOYVTPSA-N	0	0	194.282	0.770	10	30		ACEERN
C=CCC[C@@H]1O[C@H](O)[C@@H]2O[C@H]12	306435303	572665548	/nfs/dbraw/zinc/66/55/48/572665548.db2.gz	BJNATOKWWWBPNA-OSMVPFSASA-N	0	0	156.181	0.437	10	30		ACEERN
CCCN(C)C(=O)C1(/C(N)=N\O)CC1	87679142	572665580	/nfs/dbraw/zinc/66/55/80/572665580.db2.gz	BMXLDFQNCVPTEP-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
CC#C[C@H](O)c1ccnn1CC	306454843	572665606	/nfs/dbraw/zinc/66/56/06/572665606.db2.gz	MLDLKDDCOCDPQH-VIFPVBQESA-N	0	0	164.208	0.960	10	30		ACEERN
CC(C)CNC(=O)C1(/C(N)=N/O)CC1	87678978	572665664	/nfs/dbraw/zinc/66/56/64/572665664.db2.gz	UWUXUJDMIDLGQE-UHFFFAOYSA-N	0	0	199.254	0.285	10	30		ACEERN
C=C[C@@H]1CC[C@](C)(O)[C@H](CO)O1	306454100	572665829	/nfs/dbraw/zinc/66/58/29/572665829.db2.gz	YGINGAXPUPJIFF-VGMNWLOBSA-N	0	0	172.224	0.463	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H](C=C)[C@H]1O	307629052	572665853	/nfs/dbraw/zinc/66/58/53/572665853.db2.gz	WYXPXSBVDHSWIX-XGEHTFHBSA-N	0	0	154.209	0.716	10	30		ACEERN
C#CCSc1nc(=O)ccn1CC	306415037	572665859	/nfs/dbraw/zinc/66/58/59/572665859.db2.gz	PGOVZVQQCIQHDV-UHFFFAOYSA-N	0	0	194.259	0.989	10	30		ACEERN
CC[C@@H](C)NC(=O)C1(/C(N)=N/O)CC1	87678966	572665882	/nfs/dbraw/zinc/66/58/82/572665882.db2.gz	WGNRFAZDTCIZEA-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CC(=O)Nc1ncccc1C	306477553	572665910	/nfs/dbraw/zinc/66/59/10/572665910.db2.gz	APFHCWHQZGLRSU-UHFFFAOYSA-N	0	0	160.176	0.962	10	30		ACEERN
C=CCn1nc2c(cc1=O)CCC2	306430106	572665931	/nfs/dbraw/zinc/66/59/31/572665931.db2.gz	QBWCYFOSIBWFER-UHFFFAOYSA-N	0	0	176.219	0.918	10	30		ACEERN
C[C@H](C#N)N[C@H](C)CC[S@@](C)=O	232154498	572665943	/nfs/dbraw/zinc/66/59/43/572665943.db2.gz	MPMIAIFCRSHBCS-DNSOKLHBSA-N	0	0	188.296	0.645	10	30		ACEERN
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C=CCON=C(N)[C@@H]1CCOC1	308087740	572665972	/nfs/dbraw/zinc/66/59/72/572665972.db2.gz	QDPOKJYBYMVERH-SSDOTTSWSA-N	0	0	170.212	0.498	10	30		ACEERN
CC(=O)C/C(C)=N\CC[NH+](C)C	117390812	572665981	/nfs/dbraw/zinc/66/59/81/572665981.db2.gz	YPHLYXXEXBWEFV-NTMALXAHSA-N	0	0	170.256	0.988	10	30		ACEERN
CCCCNC(=O)C1(/C(N)=N/O)CC1	87679050	572666009	/nfs/dbraw/zinc/66/60/09/572666009.db2.gz	UEYUSFFLHXMHOZ-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
C=C(Cl)CNC(=O)c1cnon1	307626479	572666086	/nfs/dbraw/zinc/66/60/86/572666086.db2.gz	KITRWZFMVKJXNA-UHFFFAOYSA-N	0	0	187.586	0.552	10	30		ACEERN
C#CC(=O)NCC(=O)c1cccs1	306420409	572666089	/nfs/dbraw/zinc/66/60/89/572666089.db2.gz	ZINPKOVPGHJGIW-UHFFFAOYSA-N	0	0	193.227	0.680	10	30		ACEERN
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CCCn1ccn(C[C@H]2CO2)c1=O	87666371	572666100	/nfs/dbraw/zinc/66/61/00/572666100.db2.gz	VEFWMESYKDJWNT-QMMMGPOBSA-N	0	0	182.223	0.459	10	30		ACEERN
C#Cc1ncnn1CCC	306474647	572666108	/nfs/dbraw/zinc/66/61/08/572666108.db2.gz	NSGQQGLASMMVHJ-UHFFFAOYSA-N	0	0	135.170	0.669	10	30		ACEERN
C#C[C@H](C)[C@@H](O)[C@@H](C)OC	306408932	572666117	/nfs/dbraw/zinc/66/61/17/572666117.db2.gz	IFRFLNLFHMXLEM-XLPZGREQSA-N	0	0	142.198	0.652	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CC[C@H]2C[C@H]21	306438774	572666145	/nfs/dbraw/zinc/66/61/45/572666145.db2.gz	IQTFWIDQWNSMIE-QXFUBDJGSA-N	0	0	179.219	0.463	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](O)CC[C@@H]1C)C(=O)[O-]	307674538	572666178	/nfs/dbraw/zinc/66/61/78/572666178.db2.gz	DEHAVOYCNFETGY-IUCAKERBSA-N	0	0	199.250	0.472	10	30		ACEERN
C=C[C@H](O)[C@]1(OC)C=C[C@@H](OC)O1	238386531	572666187	/nfs/dbraw/zinc/66/61/87/572666187.db2.gz	OPIWTXUIODJCJM-CIUDSAMLSA-N	0	0	186.207	0.435	10	30		ACEERN
N#Cc1cncc(-c2cn[nH]c(=O)c2)c1	236412300	572666220	/nfs/dbraw/zinc/66/62/20/572666220.db2.gz	NIZWUEXUUPRUKE-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1CCC(=O)O1	306485592	572666232	/nfs/dbraw/zinc/66/62/32/572666232.db2.gz	NVWHCUSXQSAXIT-RQJHMYQMSA-N	0	0	183.207	0.383	10	30		ACEERN
N#CCSCC(=O)OC1COC1	308087746	572666235	/nfs/dbraw/zinc/66/62/35/572666235.db2.gz	QEQLZAGWIMPJKP-UHFFFAOYSA-N	0	0	187.220	0.185	10	30		ACEERN
CC#C[C@@H]1O[C@H](CO)CC[C@@H]1OC	306442210	572666237	/nfs/dbraw/zinc/66/62/37/572666237.db2.gz	KELPGZKLOQSDLU-GUBZILKMSA-N	0	0	184.235	0.565	10	30		ACEERN
C=CCCOC(=O)CC1OCCO1	306478995	572666245	/nfs/dbraw/zinc/66/62/45/572666245.db2.gz	DKSPVDALYUCLGV-UHFFFAOYSA-N	0	0	186.207	0.869	10	30		ACEERN
O=[S@](C[C@@H]1CCCO1)C[C@H]1CO1	236414125	572666460	/nfs/dbraw/zinc/66/64/60/572666460.db2.gz	ZCHXHUKWJFGBJM-JOAULVNJSA-N	0	0	190.264	0.313	10	30		ACEERN
C=C1C[C@H](O)[C@@H](O)C[C@H]1C	306476334	572666542	/nfs/dbraw/zinc/66/65/42/572666542.db2.gz	VQVOTEXBQQAOHW-CSMHCCOUSA-N	0	0	142.198	0.694	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)CC1	301052909	572666660	/nfs/dbraw/zinc/66/66/60/572666660.db2.gz	XCQYZOAUGHNAOT-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C#C[C@@H]1O[C@H]([C@H](C)[C@@H]2CO2)C[C@H]1O	306408943	572666730	/nfs/dbraw/zinc/66/67/30/572666730.db2.gz	IGSVDXOLLIHARL-SVSWQMSJSA-N	0	0	182.219	0.173	10	30		ACEERN
C=CC[C@@H]1CC[C@@H](O)[C@H]2COC(=O)N12	306534221	572666777	/nfs/dbraw/zinc/66/67/77/572666777.db2.gz	DMPKBJZGVJTCKW-IWSPIJDZSA-N	0	0	197.234	0.907	10	30		ACEERN
C=C1[C@H](O)CC[C@@](C)(CO)[C@H]1CO	306517920	572672309	/nfs/dbraw/zinc/67/23/09/572672309.db2.gz	CPKVRILJCNKCMX-AEJSXWLSSA-N	0	0	186.251	0.304	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1cnon1	306576247	572666953	/nfs/dbraw/zinc/66/69/53/572666953.db2.gz	SWTVUGYWAWEYBO-ZCFIWIBFSA-N	0	0	179.179	0.211	10	30		ACEERN
O=C[C@H]1CCCc2c1[nH][nH]c2=O	74338306	572666973	/nfs/dbraw/zinc/66/69/73/572666973.db2.gz	RQSRQNCNMUAPLF-RXMQYKEDSA-N	0	0	166.180	0.734	10	30		ACEERN
C=CCC[C@@H]1O[C@H](O)[C@H]2O[C@@H]12	306435305	572666999	/nfs/dbraw/zinc/66/69/99/572666999.db2.gz	BJNATOKWWWBPNA-XAMCCFCMSA-N	0	0	156.181	0.437	10	30		ACEERN
COC(=O)c1ccc([C@@H](N)CC#N)o1	238398653	572667060	/nfs/dbraw/zinc/66/70/60/572667060.db2.gz	BXUWMBGMIGPDOP-LURJTMIESA-N	0	0	194.190	0.980	10	30		ACEERN
C#CCCNCc1cnsn1	307664277	572667093	/nfs/dbraw/zinc/66/70/93/572667093.db2.gz	YSQNBBBQDGFPLJ-UHFFFAOYSA-N	0	0	167.237	0.651	10	30		ACEERN
O=C[C@@H]1CCCc2c1[nH][nH]c2=O	74338303	572667110	/nfs/dbraw/zinc/66/71/10/572667110.db2.gz	RQSRQNCNMUAPLF-YFKPBYRVSA-N	0	0	166.180	0.734	10	30		ACEERN
N#Cc1cncc(-c2cncc(=O)[nH]2)c1	236414421	572667117	/nfs/dbraw/zinc/66/71/17/572667117.db2.gz	RWKBHIDSFCYRAM-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
COC[C@](C)(CO)COCCC#N	238390479	572667153	/nfs/dbraw/zinc/66/71/53/572667153.db2.gz	FNWWNGZBZSKBFS-VIFPVBQESA-N	0	0	187.239	0.562	10	30		ACEERN
O[C@H]1C#CCCCCCC#C[C@@H]1O	306557089	572667178	/nfs/dbraw/zinc/66/71/78/572667178.db2.gz	MNRPVYXGWQJOIS-QWRGUYRKSA-N	0	0	178.231	0.679	10	30		ACEERN
C=C[C@H](CO)Nc1nccnc1N	306576469	572672402	/nfs/dbraw/zinc/67/24/02/572672402.db2.gz	TVAZHHCIGVUKJC-ZCFIWIBFSA-N	0	0	180.211	0.018	10	30		ACEERN
C#C[C@H](N[C@@H]1CCOC1=O)C(C)C	306448055	572667238	/nfs/dbraw/zinc/66/72/38/572667238.db2.gz	VMKQSONNLUWIPA-DTWKUNHWSA-N	0	0	181.235	0.549	10	30		ACEERN
Cc1nc2c(o1)[C@@H](C=O)NCC2	74338184	572667259	/nfs/dbraw/zinc/66/72/59/572667259.db2.gz	FRGDCQOJQYJEDN-SSDOTTSWSA-N	0	0	166.180	0.369	10	30		ACEERN
C=C(C)CNC(=O)c1cncnc1N	306439171	572667303	/nfs/dbraw/zinc/66/73/03/572667303.db2.gz	GWNUNIUAMIKIHD-UHFFFAOYSA-N	0	0	192.222	0.365	10	30		ACEERN
C#CC[C@@](N)(CC(C)C)C(=O)OC	238388113	572667322	/nfs/dbraw/zinc/66/73/22/572667322.db2.gz	VTSUKRFZMHMNDB-SNVBAGLBSA-N	0	0	183.251	0.926	10	30		ACEERN
C=CC[C@@H]1CC[C@H](O)[C@@H]2COC(=O)N12	306534222	572672411	/nfs/dbraw/zinc/67/24/11/572672411.db2.gz	DMPKBJZGVJTCKW-VGMNWLOBSA-N	0	0	197.234	0.907	10	30		ACEERN
N#CCCCNC(=O)CCC=O	308088936	572667449	/nfs/dbraw/zinc/66/74/49/572667449.db2.gz	RPTJDSXCBRPIQQ-UHFFFAOYSA-N	0	0	168.196	0.385	10	30		ACEERN
CCONCCCC#N	70267604	572672421	/nfs/dbraw/zinc/67/24/21/572672421.db2.gz	GIJZLYCDOKDRAC-UHFFFAOYSA-N	0	0	128.175	0.831	10	30		ACEERN
C=C[C@H]1CN(C(=O)OC)CC[C@H]1O	306460462	572667548	/nfs/dbraw/zinc/66/75/48/572667548.db2.gz	CEHYTZOJKJWXQN-JGVFFNPUSA-N	0	0	185.223	0.622	10	30		ACEERN
C=CC[C@H](O)[C@H]1CSC[C@@H]1O	306467304	572667554	/nfs/dbraw/zinc/66/75/54/572667554.db2.gz	KKULYKVOEKXFGF-CSMHCCOUSA-N	0	0	174.265	0.647	10	30		ACEERN
C=C(C)[C@H](O)[C@H](OC)C(=O)OC	238390059	572667563	/nfs/dbraw/zinc/66/75/63/572667563.db2.gz	FVFGCRHFHCNALQ-BQBZGAKWSA-N	0	0	174.196	0.111	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H]2C=CC[C@H]2[C@H]1O	307666026	572672432	/nfs/dbraw/zinc/67/24/32/572672432.db2.gz	BOCULKKXEZMXOC-CVPUBMOQSA-N	0	0	166.220	0.716	10	30		ACEERN
Cc1c(C#N)cnc2cncn12	74342165	572667609	/nfs/dbraw/zinc/66/76/09/572667609.db2.gz	HHCJTLYFOWGQRL-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
N#Cc1nc(-c2c[nH]cn2)no1	74341804	572667645	/nfs/dbraw/zinc/66/76/45/572667645.db2.gz	PDLWXHATBMGPAW-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
C=C1c2c(ccoc2=O)[C@@H](O)[C@@H]1O	306455874	572667677	/nfs/dbraw/zinc/66/76/77/572667677.db2.gz	PZYMEYJRNPDUDT-HTQZYQBOSA-N	0	0	180.159	0.061	10	30		ACEERN
C=C(CN1CC[N@@H+]2CC[C@H]1C2)C(=O)[O-]	307607978	572667709	/nfs/dbraw/zinc/66/77/09/572667709.db2.gz	DAJUMDZQDAYZDD-VIFPVBQESA-N	0	0	196.250	0.017	10	30		ACEERN
C=CCSCC[C@@H](O)CO	306539903	572667710	/nfs/dbraw/zinc/66/77/10/572667710.db2.gz	OIOYTRZLJHEVPM-SSDOTTSWSA-N	0	0	162.254	0.649	10	30		ACEERN
N#CCc1[nH]nc2c1NCCC2	74341438	572667764	/nfs/dbraw/zinc/66/77/64/572667764.db2.gz	NKHNISYDJAGNHE-UHFFFAOYSA-N	0	0	162.196	0.834	10	30		ACEERN
CO[C@@H]1C(=O)N(CC=C(C)C)[C@H]1C=O	238390695	572667811	/nfs/dbraw/zinc/66/78/11/572667811.db2.gz	GEGVPWZMJIJAPG-IUCAKERBSA-N	0	0	197.234	0.377	10	30		ACEERN
O=C[C@@H]1CCCN(c2ncccn2)C1	54268659	572673075	/nfs/dbraw/zinc/67/30/75/572673075.db2.gz	KFYGAJROLSCUPZ-SECBINFHSA-N	0	0	191.234	0.892	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1ccno1	306496670	572667908	/nfs/dbraw/zinc/66/79/08/572667908.db2.gz	DYZCLWZYYPNDSR-SSDOTTSWSA-N	0	0	178.191	0.816	10	30		ACEERN
CC#CCCNC(=O)c1cnoc1	306527856	572667936	/nfs/dbraw/zinc/66/79/36/572667936.db2.gz	YYDXKMFCJOXAID-UHFFFAOYSA-N	0	0	178.191	0.818	10	30		ACEERN
O=CCc1c[nH]c2ncncc12	74341767	572668022	/nfs/dbraw/zinc/66/80/22/572668022.db2.gz	WIEJZLBHSPPTQI-UHFFFAOYSA-N	0	0	161.164	0.699	10	30		ACEERN
CC#CC(=O)N1CC2(CC(F)C2)C1	307684510	572668088	/nfs/dbraw/zinc/66/80/88/572668088.db2.gz	WDIYJPUPKSDLQH-UHFFFAOYSA-N	0	0	181.210	0.970	10	30		ACEERN
C=C(C)[C@@H](C)[C@H](O)CO	306483423	572668134	/nfs/dbraw/zinc/66/81/34/572668134.db2.gz	ONWIYMNARYAHIU-RNFRBKRXSA-N	0	0	130.187	0.552	10	30		ACEERN
C#C[C@H](O)C[C@H]1COC(C)(C)O1	306424238	572668181	/nfs/dbraw/zinc/66/81/81/572668181.db2.gz	GANKEESKMMSYOS-YUMQZZPRSA-N	0	0	170.208	0.522	10	30		ACEERN
N#CCc1[nH]nc2c1CCOC2	74341273	572668195	/nfs/dbraw/zinc/66/81/95/572668195.db2.gz	HAIMWPBEYCQLMC-UHFFFAOYSA-N	0	0	163.180	0.548	10	30		ACEERN
COC(=O)[C@H](C)[C@@H](OC)[C@@H](C)C=O	238389178	572668208	/nfs/dbraw/zinc/66/82/08/572668208.db2.gz	WVWIEQCUJQFVCA-RNJXMRFFSA-N	0	0	188.223	0.646	10	30		ACEERN
C=CCN[S@](=O)CC	307607718	572673107	/nfs/dbraw/zinc/67/31/07/572673107.db2.gz	FQPFTHHIGMTBBR-MRVPVSSYSA-N	0	0	133.216	0.446	10	30		ACEERN
C#CC(=O)N[C@@H](CC)COC	307608180	572668279	/nfs/dbraw/zinc/66/82/79/572668279.db2.gz	CXEDBIHDDPNDBC-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
N#CCc1ccn2ccnc2n1	74342153	572668287	/nfs/dbraw/zinc/66/82/87/572668287.db2.gz	GSVSKUBFSUPHEX-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
C=C[C@@H]1O[C@@H]1C[C@H]1OCCC[C@@H]1O	306469550	572668353	/nfs/dbraw/zinc/66/83/53/572668353.db2.gz	PBDABQWKWRBRNY-AXTSPUMRSA-N	0	0	184.235	0.870	10	30		ACEERN
Cc1nn(CC=O)c2[nH]ccc12	74341184	572668364	/nfs/dbraw/zinc/66/83/64/572668364.db2.gz	OZDGNXWXQXOUGY-UHFFFAOYSA-N	0	0	163.180	0.872	10	30		ACEERN
C[C@H]1CCN(C)[C@@H](CC#N)C(=O)N1C	252219502	572668388	/nfs/dbraw/zinc/66/83/88/572668388.db2.gz	YQPWYWZYJBWMJX-IUCAKERBSA-N	0	0	195.266	0.451	10	30		ACEERN
N#CCc1cc2nncn2cn1	74342042	572668391	/nfs/dbraw/zinc/66/83/91/572668391.db2.gz	YCWMOPWXXCACJN-UHFFFAOYSA-N	0	0	159.152	0.190	10	30		ACEERN
C[C@H](C=O)[C@H]1C[C@H](C)S(=O)(=O)C1	252167871	572668401	/nfs/dbraw/zinc/66/84/01/572668401.db2.gz	QSLXBYAETURIFV-CSMHCCOUSA-N	0	0	190.264	0.645	10	30		ACEERN
CN1CCc2n[nH]c(CC#N)c21	74341445	572668413	/nfs/dbraw/zinc/66/84/13/572668413.db2.gz	UHGNNKXBOPQYDK-UHFFFAOYSA-N	0	0	162.196	0.468	10	30		ACEERN
C[C@H](C=O)[C@H]1C[C@@H](C)S(=O)(=O)C1	252167875	572668431	/nfs/dbraw/zinc/66/84/31/572668431.db2.gz	QSLXBYAETURIFV-PRJMDXOYSA-N	0	0	190.264	0.645	10	30		ACEERN
C[C@@H](CC#N)OCCOCCO	238387715	572668432	/nfs/dbraw/zinc/66/84/32/572668432.db2.gz	CGJCUMOEZGJWSB-QMMMGPOBSA-N	0	0	173.212	0.314	10	30		ACEERN
N#Cc1c[nH]nc1-c1cnco1	74341924	572668444	/nfs/dbraw/zinc/66/84/44/572668444.db2.gz	XPLGMGAYEYRJDA-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
C=CCON[C@H]1CCC[C@@H]1O	307646284	572668502	/nfs/dbraw/zinc/66/85/02/572668502.db2.gz	BFIFVIOCLHPPAJ-YUMQZZPRSA-N	0	0	157.213	0.607	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CC[C@@H]2[C@@H]1O	307605768	572668529	/nfs/dbraw/zinc/66/85/29/572668529.db2.gz	ZFPDQZUYELKXEE-YIZRAAEISA-N	0	0	179.219	0.197	10	30		ACEERN
CONC(=O)C#CC1CCC1	306466684	572668531	/nfs/dbraw/zinc/66/85/31/572668531.db2.gz	PSHDZOHKDVVWHJ-UHFFFAOYSA-N	0	0	153.181	0.468	10	30		ACEERN
C=C(C)CC[C@@H]1C(=O)OC[C@@H]1O	306437567	572668560	/nfs/dbraw/zinc/66/85/60/572668560.db2.gz	FKWSFVNTELTIIY-YUMQZZPRSA-N	0	0	170.208	0.877	10	30		ACEERN
N#CCn1cc(C2CC2)[nH]c1=O	74341297	572668583	/nfs/dbraw/zinc/66/85/83/572668583.db2.gz	ZURUFVDNQPDDJL-UHFFFAOYSA-N	0	0	163.180	0.577	10	30		ACEERN
N#Cc1cncn1-c1ncc[nH]1	74342044	572668646	/nfs/dbraw/zinc/66/86/46/572668646.db2.gz	GEHIIQMPFGEGGM-UHFFFAOYSA-N	0	0	159.152	0.467	10	30		ACEERN
COC[C@@](C)(C#N)NC(=O)OC	238390764	572668695	/nfs/dbraw/zinc/66/86/95/572668695.db2.gz	RCUMUMLVZVRDLY-SSDOTTSWSA-N	0	0	172.184	0.271	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1CC(=O)C1	306417869	572668708	/nfs/dbraw/zinc/66/87/08/572668708.db2.gz	UJCLSCWNXSBFBM-ZCFIWIBFSA-N	0	0	166.176	0.530	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H](O)[C@@H]2CCC[C@H]21	306570736	572668723	/nfs/dbraw/zinc/66/87/23/572668723.db2.gz	NPLWSKWHJFNAEK-HOTMZDKISA-N	0	0	168.236	0.940	10	30		ACEERN
N#Cc1cnc2ncc(N)n2c1	74342048	572668742	/nfs/dbraw/zinc/66/87/42/572668742.db2.gz	KVUUYZMYEBBZJA-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@H]1C	306438578	572668751	/nfs/dbraw/zinc/66/87/51/572668751.db2.gz	MMMPQEBACPOYNF-APPZFPTMSA-N	0	0	167.208	0.463	10	30		ACEERN
C[C@H](C=O)[C@@H]1C[C@H](C)S(=O)(=O)C1	252167873	572668760	/nfs/dbraw/zinc/66/87/60/572668760.db2.gz	QSLXBYAETURIFV-GJMOJQLCSA-N	0	0	190.264	0.645	10	30		ACEERN
N#Cc1nc(-c2cocn2)no1	74341616	572668799	/nfs/dbraw/zinc/66/87/99/572668799.db2.gz	JKPVGKMVMMILJW-UHFFFAOYSA-N	0	0	162.108	0.596	10	30		ACEERN
C=C[C@@H]1CO[C@@H](C)C[C@H]1O	306474205	572668806	/nfs/dbraw/zinc/66/88/06/572668806.db2.gz	LOXXGEMFYBFUJV-XLPZGREQSA-N	0	0	142.198	0.958	10	30		ACEERN
C=C(C)CNCc1nnco1	307643535	572668818	/nfs/dbraw/zinc/66/88/18/572668818.db2.gz	PDNOSDMYMJEUNH-UHFFFAOYSA-N	0	0	153.185	0.735	10	30		ACEERN
C#CCOC(=O)C(C)(C)F	306503503	572668846	/nfs/dbraw/zinc/66/88/46/572668846.db2.gz	HZJHEGZLQOZZEP-UHFFFAOYSA-N	0	0	144.145	0.911	10	30		ACEERN
CC[C@@](C)(O)C#Cc1ccn(C)n1	306496199	572668852	/nfs/dbraw/zinc/66/88/52/572668852.db2.gz	DABRXJMOHHHDKX-SNVBAGLBSA-N	0	0	178.235	0.933	10	30		ACEERN
N#CCc1nnc2ncccn12	74342045	572668881	/nfs/dbraw/zinc/66/88/81/572668881.db2.gz	KERLBQJSSLCBOM-UHFFFAOYSA-N	0	0	159.152	0.190	10	30		ACEERN
CC#CCN1CC[S@](=O)C[C@H]1C	306427577	572668891	/nfs/dbraw/zinc/66/88/91/572668891.db2.gz	LFYSPTFLUXMPBM-SKDRFNHKSA-N	0	0	185.292	0.463	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C1=CCCO1	306434548	572669032	/nfs/dbraw/zinc/66/90/32/572669032.db2.gz	KKZCWOXCBUWDCK-QMMMGPOBSA-N	0	0	179.219	0.819	10	30		ACEERN
C=C1C[C@H](O)O[C@H](C)[C@@H]1OC(C)=O	306447787	572669044	/nfs/dbraw/zinc/66/90/44/572669044.db2.gz	UXRROPDNXRMNTP-FTLITQJKSA-N	0	0	186.207	0.602	10	30		ACEERN
CCCC[C@@H](O)C#CC#CCO	306450878	572669079	/nfs/dbraw/zinc/66/90/79/572669079.db2.gz	QZHGMEWXZXIITG-SNVBAGLBSA-N	0	0	166.220	0.537	10	30		ACEERN
C=C(C)C[C@@H](O)c1cnn(C)n1	306400527	572669083	/nfs/dbraw/zinc/66/90/83/572669083.db2.gz	OCTCXIBITAAKMD-MRVPVSSYSA-N	0	0	167.212	0.815	10	30		ACEERN
C=CCO[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1	306448559	572669089	/nfs/dbraw/zinc/66/90/89/572669089.db2.gz	WAQFMRGDUYKJDS-XSPKLOCKSA-N	0	0	188.223	0.046	10	30		ACEERN
COCC(=O)CC[C@H](C)C=O	238398229	572673148	/nfs/dbraw/zinc/67/31/48/572673148.db2.gz	PFXLVXWTOKSPFP-ZETCQYMHSA-N	0	0	158.197	0.817	10	30		ACEERN
C#C[C@H](O)[C@H](C)OCC	306479547	572669176	/nfs/dbraw/zinc/66/91/76/572669176.db2.gz	FXXBSOPVDOCZRN-BQBZGAKWSA-N	0	0	128.171	0.406	10	30		ACEERN
C=C(C)[C@H]1C[C@@H](CO)OC1=O	306488632	572669221	/nfs/dbraw/zinc/66/92/21/572669221.db2.gz	KZMMGPAYHZFTAM-NKWVEPMBSA-N	0	0	156.181	0.487	10	30		ACEERN
N#Cc1c[nH]nc1[C@H]1CCOC1	74341171	572669316	/nfs/dbraw/zinc/66/93/16/572669316.db2.gz	XEDALJZJULSANR-LURJTMIESA-N	0	0	163.180	0.785	10	30		ACEERN
C=C(C[N@H+]1C[C@H](O)CC[C@@H]1C)C(=O)[O-]	307674537	572669356	/nfs/dbraw/zinc/66/93/56/572669356.db2.gz	DEHAVOYCNFETGY-DTWKUNHWSA-N	0	0	199.250	0.472	10	30		ACEERN
Cc1ncn2cc(C#N)cnc12	74342164	572669378	/nfs/dbraw/zinc/66/93/78/572669378.db2.gz	ZFMRAQAEPYCTCY-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cn1nc(CC#N)c2[nH]ccc21	74341872	572669411	/nfs/dbraw/zinc/66/94/11/572669411.db2.gz	LWTSSSVUYRDMMO-UHFFFAOYSA-N	0	0	160.180	0.967	10	30		ACEERN
C=C(C)C(=O)O[C@@H](C)[C@@H]1[NH2+]CCO1	116183047	572669485	/nfs/dbraw/zinc/66/94/85/572669485.db2.gz	FOQZDERQHJUQPZ-JGVFFNPUSA-N	0	0	185.223	0.440	10	30		ACEERN
C[C@@H]1CCN(C)[C@@H](CC#N)C(=O)N1C	252219501	572669494	/nfs/dbraw/zinc/66/94/94/572669494.db2.gz	YQPWYWZYJBWMJX-BDAKNGLRSA-N	0	0	195.266	0.451	10	30		ACEERN
C#CC[C@H](CO)[C@@H](C)[C@H](C)O	307658113	572669497	/nfs/dbraw/zinc/66/94/97/572669497.db2.gz	SGJVMEVGZZIGTI-XHNCKOQMSA-N	0	0	156.225	0.635	10	30		ACEERN
C=CCNOCC	70267569	572673175	/nfs/dbraw/zinc/67/31/75/572673175.db2.gz	MJGRNRCDOCORPU-UHFFFAOYSA-N	0	0	101.149	0.714	10	30		ACEERN
N/C(CCNC(=O)CC1CCC1)=N\O	232170366	572673176	/nfs/dbraw/zinc/67/31/76/572673176.db2.gz	UMKHLNSYCZHRTQ-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
N#Cc1c[nH]nc1-c1cnoc1	74341923	572669620	/nfs/dbraw/zinc/66/96/20/572669620.db2.gz	IGRXSJTUHDJMFB-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
CN1Cc2ncn(CC#N)c2C1	74341474	572669626	/nfs/dbraw/zinc/66/96/26/572669626.db2.gz	QRQFEVWFYRWXBQ-UHFFFAOYSA-N	0	0	162.196	0.352	10	30		ACEERN
CCN(C(=O)C(C)C)C(=CN)C(C)=O	116203601	572669635	/nfs/dbraw/zinc/66/96/35/572669635.db2.gz	ALTHLUPSZTUZNO-TWGQIWQCSA-N	0	0	198.266	0.880	10	30		ACEERN
N#Cc1csc2nncnc12	74341547	572669643	/nfs/dbraw/zinc/66/96/43/572669643.db2.gz	HIBYMSJPSKUMPF-UHFFFAOYSA-N	0	0	162.177	0.958	10	30		ACEERN
C=C(Cn1nnnc1C)OC	306510877	572669737	/nfs/dbraw/zinc/66/97/37/572669737.db2.gz	LYGIZCLMQVOPMR-UHFFFAOYSA-N	0	0	154.173	0.142	10	30		ACEERN
C#CC[N@@H+]1CC[C@H]2C[C@H]21	307635403	572669759	/nfs/dbraw/zinc/66/97/59/572669759.db2.gz	VDXRGFCOZDISMT-JGVFFNPUSA-N	0	0	121.183	0.714	10	30		ACEERN
C=C(Cl)CS(=O)(=O)[C@@H](C)CO	307631025	572669848	/nfs/dbraw/zinc/66/98/48/572669848.db2.gz	XWOIVWNXEBZITO-LURJTMIESA-N	0	0	198.671	0.535	10	30		ACEERN
O=CCc1c[nH]c2nccnc12	74341769	572669852	/nfs/dbraw/zinc/66/98/52/572669852.db2.gz	WBBPMVBXKWALJR-UHFFFAOYSA-N	0	0	161.164	0.699	10	30		ACEERN
C#CCNC(=S)N(C)CCC	307640891	572669853	/nfs/dbraw/zinc/66/98/53/572669853.db2.gz	HNRHDLLGLXKNIL-UHFFFAOYSA-N	0	0	170.281	0.836	10	30		ACEERN
N#Cc1c[nH]c2cc(=O)[nH]cc12	74342049	572669878	/nfs/dbraw/zinc/66/98/78/572669878.db2.gz	FLTBNBXRPREWRH-UHFFFAOYSA-N	0	0	159.148	0.728	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C)[C@@H]1C	307658297	572669900	/nfs/dbraw/zinc/66/99/00/572669900.db2.gz	DBSXYFHWLDIEPW-JGVFFNPUSA-N	0	0	167.208	0.255	10	30		ACEERN
C=C(C)[C@@]12CC[C@@](C)(O1)[C@H](O)[C@H]2O	307680691	572669952	/nfs/dbraw/zinc/66/99/52/572669952.db2.gz	OYJGAIQOGCDXKQ-ZYUZMQFOSA-N	0	0	184.235	0.606	10	30		ACEERN
C#CCOCn1nc(C)sc1=O	306509481	572669953	/nfs/dbraw/zinc/66/99/53/572669953.db2.gz	JLIUOBIHRWAFFN-UHFFFAOYSA-N	0	0	184.220	0.221	10	30		ACEERN
COC[C@](O)(C=O)c1ccccc1	238391946	572669972	/nfs/dbraw/zinc/66/99/72/572669972.db2.gz	KXNKJTUYRWKSQW-SNVBAGLBSA-N	0	0	180.203	0.720	10	30		ACEERN
C#CCON[C@H]1CSC[C@@H]1C	307614676	572670029	/nfs/dbraw/zinc/67/00/29/572670029.db2.gz	LHFCVEBULYEPSR-YUMQZZPRSA-N	0	0	171.265	0.892	10	30		ACEERN
C[C@H](C=O)[C@@H]1C[C@@H](C)S(=O)(=O)C1	252167869	572670073	/nfs/dbraw/zinc/67/00/73/572670073.db2.gz	QSLXBYAETURIFV-BWZBUEFSSA-N	0	0	190.264	0.645	10	30		ACEERN
C#CCOCCOC[C@@H](C)O	238392224	572670107	/nfs/dbraw/zinc/67/01/07/572670107.db2.gz	SALZFVIETWAEOF-MRVPVSSYSA-N	0	0	158.197	0.034	10	30		ACEERN
C#CC(=O)NCc1cc(CC)no1	306517543	572670118	/nfs/dbraw/zinc/67/01/18/572670118.db2.gz	CLWKSULHBCTICZ-UHFFFAOYSA-N	0	0	178.191	0.486	10	30		ACEERN
C#CCONCc1cocn1	307657826	572670157	/nfs/dbraw/zinc/67/01/57/572670157.db2.gz	RZYVNDINZIXAEN-UHFFFAOYSA-N	0	0	152.153	0.329	10	30		ACEERN
CC(=O)[C@@H](C)CC(=O)OCC#N	238391994	572670181	/nfs/dbraw/zinc/67/01/81/572670181.db2.gz	SXVCMUZLMQTPQN-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](OC)C(=O)OC	238391749	572670226	/nfs/dbraw/zinc/67/02/26/572670226.db2.gz	FVFGCRHFHCNALQ-RQJHMYQMSA-N	0	0	174.196	0.111	10	30		ACEERN
C#C[C@@H]1O[C@H]1C[C@@H](C)O	306592809	572670232	/nfs/dbraw/zinc/67/02/32/572670232.db2.gz	WUABYCRTEJVYMJ-VQVTYTSYSA-N	0	0	126.155	0.158	10	30		ACEERN
CC#CCCN1CC(=O)N(CC)C1	306513131	572670269	/nfs/dbraw/zinc/67/02/69/572670269.db2.gz	RUNRBWNUYDUVJN-UHFFFAOYSA-N	0	0	180.251	0.521	10	30		ACEERN
C#CCOC(=O)c1ccc(O)c(N)n1	306578797	572670303	/nfs/dbraw/zinc/67/03/03/572670303.db2.gz	WJXIFBUNKKNITH-UHFFFAOYSA-N	0	0	192.174	0.159	10	30		ACEERN
C=C[C@H](O)[C@H]1OC(C)(C)OC[C@@H]1O	306528404	572670319	/nfs/dbraw/zinc/67/03/19/572670319.db2.gz	DTQNKJSJCSXPHX-BIIVOSGPSA-N	0	0	188.223	0.046	10	30		ACEERN
N#CCc1cn2cnccc2n1	74342160	572670333	/nfs/dbraw/zinc/67/03/33/572670333.db2.gz	YYGINCTXOWIXAJ-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
CCN(C(=O)C1CC1)C(=CN)C(C)=O	116206220	572670442	/nfs/dbraw/zinc/67/04/42/572670442.db2.gz	BYWNWWMTQFUAMP-TWGQIWQCSA-N	0	0	196.250	0.634	10	30		ACEERN
Cc1ncc2ncc(C#N)cn12	74342167	572670468	/nfs/dbraw/zinc/67/04/68/572670468.db2.gz	WGAMMJJCVFHCBJ-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
C=C[C@H](O)C(=O)OCC#CC	307683728	572673247	/nfs/dbraw/zinc/67/32/47/572673247.db2.gz	HTPXWUNLAZYHQL-ZETCQYMHSA-N	0	0	154.165	0.100	10	30		ACEERN
FC1(C=NN[C@@H]2CCOC2)CC1	308089403	572670631	/nfs/dbraw/zinc/67/06/31/572670631.db2.gz	RUOGMGHFSIMACC-SSDOTTSWSA-N	0	0	172.203	0.853	10	30		ACEERN
N#CCn1cnc2c1COCC2	74341298	572670696	/nfs/dbraw/zinc/67/06/96/572670696.db2.gz	XGGZYQTUPXMSGJ-UHFFFAOYSA-N	0	0	163.180	0.479	10	30		ACEERN
CO[C@@H](C#CCCO)CCCCO	238400889	572670733	/nfs/dbraw/zinc/67/07/33/572670733.db2.gz	UYYSZZVAVTZDHV-SNVBAGLBSA-N	0	0	186.251	0.550	10	30		ACEERN
Cc1nnc2c(C#N)coc2n1	74341921	572670774	/nfs/dbraw/zinc/67/07/74/572670774.db2.gz	ZDNPHKZWDOEYMU-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
Cn1nc(CC#N)c2cc[nH]c21	74341869	572670789	/nfs/dbraw/zinc/67/07/89/572670789.db2.gz	XBMUTTLCKSESGM-UHFFFAOYSA-N	0	0	160.180	0.967	10	30		ACEERN
C#C[C@@H]1O[C@@H]1C[C@@H](C)O	306592807	572670799	/nfs/dbraw/zinc/67/07/99/572670799.db2.gz	WUABYCRTEJVYMJ-DSYKOEDSSA-N	0	0	126.155	0.158	10	30		ACEERN
N#Cc1c[nH]nc1[C@@H]1CCOC1	74341169	572670847	/nfs/dbraw/zinc/67/08/47/572670847.db2.gz	XEDALJZJULSANR-ZCFIWIBFSA-N	0	0	163.180	0.785	10	30		ACEERN
CC#CCNc1cc(OC)nc(N)n1	234796254	572670857	/nfs/dbraw/zinc/67/08/57/572670857.db2.gz	LNPMYRZXWGIJNM-UHFFFAOYSA-N	0	0	192.222	0.503	10	30		ACEERN
C=C[C@H](C)ONCCO	306580124	572670968	/nfs/dbraw/zinc/67/09/68/572670968.db2.gz	NREUXOOGDOPXMP-LURJTMIESA-N	0	0	131.175	0.074	10	30		ACEERN
C[C@H](CCO)CN[C@H](C)C#N	85131284	572670996	/nfs/dbraw/zinc/67/09/96/572670996.db2.gz	ZEYACGRBOCXYEF-HTQZYQBOSA-N	0	0	156.229	0.507	10	30		ACEERN
C#CC(=O)NCCSC(C)C	307666647	572671081	/nfs/dbraw/zinc/67/10/81/572671081.db2.gz	DXROIPWRROKVBE-UHFFFAOYSA-N	0	0	171.265	0.877	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1c[nH]ccc1=O	235192556	572671087	/nfs/dbraw/zinc/67/10/87/572671087.db2.gz	PFUKUVIZTXJAMH-SSDOTTSWSA-N	0	0	192.218	0.679	10	30		ACEERN
C#CCONCC(=C)C	306595134	572671156	/nfs/dbraw/zinc/67/11/56/572671156.db2.gz	SURVWJHADIQZMY-UHFFFAOYSA-N	0	0	125.171	0.717	10	30		ACEERN
FC1(CN=N[C@H]2CCOC2)CC1	308089404	572671175	/nfs/dbraw/zinc/67/11/75/572671175.db2.gz	RUOGMGHFSIMACC-ZETCQYMHSA-N	0	0	172.203	0.853	10	30		ACEERN
C=C(C)C(=O)O[C@H](C)[C@@H]1[NH2+]CCO1	116183046	572671275	/nfs/dbraw/zinc/67/12/75/572671275.db2.gz	FOQZDERQHJUQPZ-HTQZYQBOSA-N	0	0	185.223	0.440	10	30		ACEERN
NC(=O)CNN=Cc1ccsc1	308089389	572671303	/nfs/dbraw/zinc/67/13/03/572671303.db2.gz	RTNNROACEHLJBG-UHFFFAOYSA-N	0	0	183.236	0.157	10	30		ACEERN
C=C[C@@H](O)C[C@H](C)OC(C)=O	238398529	572671335	/nfs/dbraw/zinc/67/13/35/572671335.db2.gz	MCXNJYCGINXFRW-POYBYMJQSA-N	0	0	158.197	0.875	10	30		ACEERN
C[C@@H](CCO)CN[C@@H](C)C#N	85131279	572671348	/nfs/dbraw/zinc/67/13/48/572671348.db2.gz	ZEYACGRBOCXYEF-YUMQZZPRSA-N	0	0	156.229	0.507	10	30		ACEERN
C#CCN(CC#C)[C@H]1CCOC1	307699241	572671361	/nfs/dbraw/zinc/67/13/61/572671361.db2.gz	OJWKMFYGCFAXCW-JTQLQIEISA-N	0	0	163.220	0.344	10	30		ACEERN
C[C@H](C=O)C[C@H](C)[C@@H](O)[C@@H](C)CO	238397197	572671392	/nfs/dbraw/zinc/67/13/92/572671392.db2.gz	HZGSEBRBOJAJLA-AATLWQCWSA-N	0	0	188.267	0.837	10	30		ACEERN
C=C(COC)C[C@H](O)C(=O)OC	238397403	572671435	/nfs/dbraw/zinc/67/14/35/572671435.db2.gz	FWFSRAXHHBCMGM-ZETCQYMHSA-N	0	0	174.196	0.113	10	30		ACEERN
C[C@@H](C#N)NC[C@H](C)CCO	85131281	572671482	/nfs/dbraw/zinc/67/14/82/572671482.db2.gz	ZEYACGRBOCXYEF-SFYZADRCSA-N	0	0	156.229	0.507	10	30		ACEERN
C=CCN(C)C(=O)NOC	306541553	572671595	/nfs/dbraw/zinc/67/15/95/572671595.db2.gz	PWBXRFKISWRVML-UHFFFAOYSA-N	0	0	144.174	0.375	10	30		ACEERN
C#CCCN1CC[S@@](=O)[C@@H](C)C1	306528646	572671603	/nfs/dbraw/zinc/67/16/03/572671603.db2.gz	BQUNOLUWUPUOII-JOYOIKCWSA-N	0	0	185.292	0.463	10	30		ACEERN
C=C(CC)CN1C[C@H](O)CO1	306508253	572671647	/nfs/dbraw/zinc/67/16/47/572671647.db2.gz	AHRKBTPIOSLGBV-QMMMGPOBSA-N	0	0	157.213	0.561	10	30		ACEERN
C=C[C@H]([NH2+]C1(CO)CCCC1)C(=O)[O-]	301020679	572671693	/nfs/dbraw/zinc/67/16/93/572671693.db2.gz	KBISFSPFYVZNHC-QMMMGPOBSA-N	0	0	199.250	0.520	10	30		ACEERN
CN(CCO)c1ccc(C#N)o1	83339817	572671706	/nfs/dbraw/zinc/67/17/06/572671706.db2.gz	KPPPSXVJLNVWIC-UHFFFAOYSA-N	0	0	166.180	0.580	10	30		ACEERN
C=CCO[C@H](C)C(=O)NC	306519520	572671747	/nfs/dbraw/zinc/67/17/47/572671747.db2.gz	CTGGUEVUEBZPEX-ZCFIWIBFSA-N	0	0	143.186	0.324	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](O)CC	307642107	572671818	/nfs/dbraw/zinc/67/18/18/572671818.db2.gz	KQRKSWUSSOXTSF-RQJHMYQMSA-N	0	0	157.213	0.448	10	30		ACEERN
C#CCC[N@H+]1CC[C@](O)(C#C)C1	306571912	572671878	/nfs/dbraw/zinc/67/18/78/572671878.db2.gz	OKLDDXLGLGBCIK-SNVBAGLBSA-N	0	0	163.220	0.080	10	30		ACEERN
C#CCN1CCC[S@@](=O)CC1	306522126	572671936	/nfs/dbraw/zinc/67/19/36/572671936.db2.gz	LINUHBIICGYPJE-LLVKDONJSA-N	0	0	171.265	0.074	10	30		ACEERN
CCONCC#N	70267613	572671953	/nfs/dbraw/zinc/67/19/53/572671953.db2.gz	MOVWSUHGEXWIJG-UHFFFAOYSA-N	0	0	100.121	0.051	10	30		ACEERN
C#C[C@@H](C)[NH2+]CC(=C)C(=O)[O-]	235192597	572672049	/nfs/dbraw/zinc/67/20/49/572672049.db2.gz	KFVFNXXWCRYZHD-SSDOTTSWSA-N	0	0	153.181	0.239	10	30		ACEERN
C=C(COC)C[C@@H](O)C(=O)OC	238397362	572672057	/nfs/dbraw/zinc/67/20/57/572672057.db2.gz	FWFSRAXHHBCMGM-SSDOTTSWSA-N	0	0	174.196	0.113	10	30		ACEERN
C=CCC[C@H]1C[C@]1(N)C(=O)OC	238397055	572672062	/nfs/dbraw/zinc/67/20/62/572672062.db2.gz	SVRAALOYXAPBNV-IONNQARKSA-N	0	0	169.224	0.843	10	30		ACEERN
N/C(=N\O)c1cc[n+]([O-])c(Cl)c1	116202228	572672082	/nfs/dbraw/zinc/67/20/82/572672082.db2.gz	ZZQLYSWRKYIPET-UHFFFAOYSA-N	0	0	187.586	0.068	10	30		ACEERN
CC=CC(=O)c1nnc(C)n1C	307677518	572672146	/nfs/dbraw/zinc/67/21/46/572672146.db2.gz	LZRLQTQPOYVJPX-UHFFFAOYSA-N	0	0	165.196	0.882	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CC[C@@H]1CO	306530923	572672157	/nfs/dbraw/zinc/67/21/57/572672157.db2.gz	KDEUOWDVHGIQIU-HTQZYQBOSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C(C)[C@@H]1NC(=O)[C@@H](C)C[C@H]1O	307672748	572672162	/nfs/dbraw/zinc/67/21/62/572672162.db2.gz	ZAFHJVLSCXSNQL-RNJXMRFFSA-N	0	0	169.224	0.448	10	30		ACEERN
C#CCONCc1ccco1	307640351	572672173	/nfs/dbraw/zinc/67/21/73/572672173.db2.gz	FPBWRMXBXCWGFZ-UHFFFAOYSA-N	0	0	151.165	0.934	10	30		ACEERN
C[C@@H](CCO)CN[C@H](C)C#N	85131282	572672192	/nfs/dbraw/zinc/67/21/92/572672192.db2.gz	ZEYACGRBOCXYEF-JGVFFNPUSA-N	0	0	156.229	0.507	10	30		ACEERN
C=C[C@H]1COC[C@@H]1O	306553599	572672207	/nfs/dbraw/zinc/67/22/07/572672207.db2.gz	DXTNRJCHEQBGHN-WDSKDSINSA-N	0	0	114.144	0.180	10	30		ACEERN
CC#CCN(C)[C@@H]1CCOC1=O	307606919	572672346	/nfs/dbraw/zinc/67/23/46/572672346.db2.gz	DSARBUISUOIXHD-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
CCOC(=O)C=C(C)NCC#N	116190355	572672371	/nfs/dbraw/zinc/67/23/71/572672371.db2.gz	NNYSVCJDMGUCCI-VOTSOKGWSA-N	0	0	168.196	0.566	10	30		ACEERN
CO[C@H](C)[C@@H]1C(=O)N(C)[C@@H]1[C@@H](C)C=O	238396632	572672444	/nfs/dbraw/zinc/67/24/44/572672444.db2.gz	HYLISZJPGWTWGU-UYXSQOIJSA-N	0	0	199.250	0.313	10	30		ACEERN
CONC[C@@H](C)C#N	70267778	572672474	/nfs/dbraw/zinc/67/24/74/572672474.db2.gz	MCAICNXVJFJNRP-YFKPBYRVSA-N	0	0	114.148	0.297	10	30		ACEERN
C=C(Cl)COC(=O)c1nc[nH]n1	308087437	572672525	/nfs/dbraw/zinc/67/25/25/572672525.db2.gz	PUHVROXAGCABBR-UHFFFAOYSA-N	0	0	187.586	0.714	10	30		ACEERN
C=C[C@@H](CO)NCc1nccs1	308091098	572672595	/nfs/dbraw/zinc/67/25/95/572672595.db2.gz	TUKSICYMMVRTDC-ZETCQYMHSA-N	0	0	184.264	0.780	10	30		ACEERN
C=C[C@@H](Nn1cccc1)C(=O)OC	301051323	572672634	/nfs/dbraw/zinc/67/26/34/572672634.db2.gz	UFRKXHVAZOQTIQ-MRVPVSSYSA-N	0	0	180.207	0.759	10	30		ACEERN
COCC(=O)CC[C@@H](C)C=O	238398190	572672655	/nfs/dbraw/zinc/67/26/55/572672655.db2.gz	PFXLVXWTOKSPFP-SSDOTTSWSA-N	0	0	158.197	0.817	10	30		ACEERN
C[C@@H](NC(=O)[C@H]1CC1(C)C)/C(N)=N/O	235192074	572672660	/nfs/dbraw/zinc/67/26/60/572672660.db2.gz	ACBQWSYMWAKAGS-PHDIDXHHSA-N	0	0	199.254	0.284	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@@H](O)C1	301018869	572672709	/nfs/dbraw/zinc/67/27/09/572672709.db2.gz	JBJNMKHHCCLDNC-YIZRAAEISA-N	0	0	199.250	0.328	10	30		ACEERN
C=C[C@H]1COC[C@H]1O	306553595	572672744	/nfs/dbraw/zinc/67/27/44/572672744.db2.gz	DXTNRJCHEQBGHN-NTSWFWBYSA-N	0	0	114.144	0.180	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)[C@@H](C)O	307620190	572672814	/nfs/dbraw/zinc/67/28/14/572672814.db2.gz	ARWZTVPJTBYEOA-RNFRBKRXSA-N	0	0	158.197	0.875	10	30		ACEERN
C#CC(=O)Nc1cn(C)nc1OC	307632513	572672859	/nfs/dbraw/zinc/67/28/59/572672859.db2.gz	PZNOKMZPAAEYLL-UHFFFAOYSA-N	0	0	179.179	0.000	10	30		ACEERN
COC(=O)c1ccc([C@@H](N)CC#N)[nH]1	238398582	572672931	/nfs/dbraw/zinc/67/29/31/572672931.db2.gz	GBBOKBJRSADHAL-LURJTMIESA-N	0	0	193.206	0.715	10	30		ACEERN
C#C[C@](O)(CC)[C@@H]1CCOC1	307686332	572673051	/nfs/dbraw/zinc/67/30/51/572673051.db2.gz	KAMDVAZGJKZEPA-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C[C@@H](C)OC(=O)CC1OCCO1	307673218	572672989	/nfs/dbraw/zinc/67/29/89/572672989.db2.gz	CZBUYOSFPKRBOS-SSDOTTSWSA-N	0	0	186.207	0.867	10	30		ACEERN
O=C[C@H]1CCCN(c2ncccn2)C1	54268658	572673013	/nfs/dbraw/zinc/67/30/13/572673013.db2.gz	KFYGAJROLSCUPZ-VIFPVBQESA-N	0	0	191.234	0.892	10	30		ACEERN
C#CCCNC(=O)C1(O)CCCC1	307608019	572673417	/nfs/dbraw/zinc/67/34/17/572673417.db2.gz	DKBBXVUKWXHYQP-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
C[C@H](CCO)NC(=O)[C@@H](C)S	235290551	572673385	/nfs/dbraw/zinc/67/33/85/572673385.db2.gz	DXLFXMQWMPRFSQ-PHDIDXHHSA-N	0	0	177.269	0.192	10	30		ACEERN
C[C@H](C=O)C[C@H]1CC(=O)O[C@@H]1C=O	238398920	572673832	/nfs/dbraw/zinc/67/38/32/572673832.db2.gz	JJJMZLZRWGGJMR-BIIVOSGPSA-N	0	0	184.191	0.342	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@H]([C@@H](O)C=C)O1	307685817	572673444	/nfs/dbraw/zinc/67/34/44/572673444.db2.gz	ZVGXPGCIBYPHPD-XGEHTFHBSA-N	0	0	170.208	0.238	10	30		ACEERN
C=C[C@H](CO)[C@H]1CCO[C@@H](O)C1	307630628	572673473	/nfs/dbraw/zinc/67/34/73/572673473.db2.gz	YTTQSWRGFUCTQM-HRDYMLBCSA-N	0	0	172.224	0.526	10	30		ACEERN
CCONC[C@@H](C)C#N	70267609	572673525	/nfs/dbraw/zinc/67/35/25/572673525.db2.gz	ILKKKMUWKJAPCV-LURJTMIESA-N	0	0	128.175	0.687	10	30		ACEERN
CCONC[C@H](C)C#N	70267610	572673547	/nfs/dbraw/zinc/67/35/47/572673547.db2.gz	ILKKKMUWKJAPCV-ZCFIWIBFSA-N	0	0	128.175	0.687	10	30		ACEERN
C#CCCNc1cncc(OC)n1	307686599	572673570	/nfs/dbraw/zinc/67/35/70/572673570.db2.gz	DEGAXSFTFBZABM-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#CCn1ccc(C#N)c1	307697364	572673667	/nfs/dbraw/zinc/67/36/67/572673667.db2.gz	LUNATMWZLPZZKU-UHFFFAOYSA-N	0	0	130.150	0.993	10	30		ACEERN
CC[C@H](C#N)NC[C@H](C)CCO	85129808	572673699	/nfs/dbraw/zinc/67/36/99/572673699.db2.gz	RZKDUFWRSHVUSP-RKDXNWHRSA-N	0	0	170.256	0.897	10	30		ACEERN
CO[C@H](C)c1noc(CC#N)n1	234782670	572673721	/nfs/dbraw/zinc/67/37/21/572673721.db2.gz	QXASOFPYDNUNNP-RXMQYKEDSA-N	0	0	167.168	0.843	10	30		ACEERN
C=C[C@H](O)[C@H]1OC(C)(C)OC[C@H]1O	306528415	572673734	/nfs/dbraw/zinc/67/37/34/572673734.db2.gz	DTQNKJSJCSXPHX-XLPZGREQSA-N	0	0	188.223	0.046	10	30		ACEERN
CC(C)c1cnnn1CC=O	74343145	572673759	/nfs/dbraw/zinc/67/37/59/572673759.db2.gz	IMVNMPMCCLATKC-UHFFFAOYSA-N	0	0	153.185	0.600	10	30		ACEERN
C#C[C@@H](C)NOCCC	307670197	572673769	/nfs/dbraw/zinc/67/37/69/572673769.db2.gz	POZIUENRYIDTES-SSDOTTSWSA-N	0	0	127.187	0.939	10	30		ACEERN
C#CCc1cc(CO)co1	307672101	572673772	/nfs/dbraw/zinc/67/37/72/572673772.db2.gz	VVRCDXPUKPJGHU-UHFFFAOYSA-N	0	0	136.150	0.948	10	30		ACEERN
C[C@H](O)C#CC1O[C@@H](C)[C@H](C)O1	306518654	572673913	/nfs/dbraw/zinc/67/39/13/572673913.db2.gz	BODMISXFIMAGHK-FXQIFTODSA-N	0	0	170.208	0.521	10	30		ACEERN
C=CCC(=O)NC[C@H](C)CCO	85132963	572676046	/nfs/dbraw/zinc/67/60/46/572676046.db2.gz	RRTRSOLRMBAEBX-MRVPVSSYSA-N	0	0	171.240	0.697	10	30		ACEERN
CONCCCC#N	70267772	572674005	/nfs/dbraw/zinc/67/40/05/572674005.db2.gz	FOSWQNHWDOWIKV-UHFFFAOYSA-N	0	0	114.148	0.441	10	30		ACEERN
CONC[C@H](C)C#N	70267777	572674079	/nfs/dbraw/zinc/67/40/79/572674079.db2.gz	MCAICNXVJFJNRP-RXMQYKEDSA-N	0	0	114.148	0.297	10	30		ACEERN
C=CCON[C@@H]1CCC[C@@H]1O	307646283	572674125	/nfs/dbraw/zinc/67/41/25/572674125.db2.gz	BFIFVIOCLHPPAJ-SFYZADRCSA-N	0	0	157.213	0.607	10	30		ACEERN
CCONCCC#N	70267568	572674180	/nfs/dbraw/zinc/67/41/80/572674180.db2.gz	ICUANLROWIONLQ-UHFFFAOYSA-N	0	0	114.148	0.441	10	30		ACEERN
C#CC[C@H]1OCC=C[C@H]1O	306501929	572674185	/nfs/dbraw/zinc/67/41/85/572674185.db2.gz	SMKVUMUGORODCZ-HTQZYQBOSA-N	0	0	138.166	0.326	10	30		ACEERN
C=C(CO)[C@@H](O)[C@H]1COC(C)(C)O1	306535121	572674201	/nfs/dbraw/zinc/67/42/01/572674201.db2.gz	PAFLHEUYHFILCE-HTQZYQBOSA-N	0	0	188.223	0.047	10	30		ACEERN
C=CCSCC(=O)N1CC1	307685482	572674204	/nfs/dbraw/zinc/67/42/04/572674204.db2.gz	YVFDSAYISUMZSE-UHFFFAOYSA-N	0	0	157.238	0.748	10	30		ACEERN
NN=C(Cn1cncn1)C1CC1	308091113	572674224	/nfs/dbraw/zinc/67/42/24/572674224.db2.gz	TWHDCUBPTGAWKG-UHFFFAOYSA-N	0	0	165.200	0.003	10	30		ACEERN
C#C[C@H]1[C@@H](CO)O[C@@H]2OC(C)(C)O[C@H]12	307654368	572674287	/nfs/dbraw/zinc/67/42/87/572674287.db2.gz	VNYMVXSJUYDTLM-JQCXWYLXSA-N	0	0	198.218	0.105	10	30		ACEERN
C=C(C)CON[C@H](C)CO	306561462	572674296	/nfs/dbraw/zinc/67/42/96/572674296.db2.gz	BVQDSVKUBSTSLN-SSDOTTSWSA-N	0	0	145.202	0.465	10	30		ACEERN
C=C(C)CC(=O)NC[C@@H](C)O	307608169	572674319	/nfs/dbraw/zinc/67/43/19/572674319.db2.gz	CVQWNDDZQNBPOV-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
CSC(=N)NN=C(C)C(C)=O	238399602	572676667	/nfs/dbraw/zinc/67/66/67/572676667.db2.gz	LVNMPCRZTMHZSZ-YWEYNIOJSA-N	0	0	173.241	0.629	10	30		ACEERN
C=C(OC)[C@@H]1O[C@H](C)CN1C	306591349	572674464	/nfs/dbraw/zinc/67/44/64/572674464.db2.gz	VMGFCKSOVDCOIG-SVRRBLITSA-N	0	0	157.213	0.823	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C)[C@@H]1C	307658301	572674484	/nfs/dbraw/zinc/67/44/84/572674484.db2.gz	DBSXYFHWLDIEPW-YUMQZZPRSA-N	0	0	167.208	0.255	10	30		ACEERN
C#CCCCCN=[S@](C)(N)=O	404667962	572674537	/nfs/dbraw/zinc/67/45/37/572674537.db2.gz	AZVGOTFMIKHWTR-NSHDSACASA-N	0	0	174.269	0.761	10	30		ACEERN
C#CCCN1CC[S@](=O)[C@H](C)C1	306528650	572674550	/nfs/dbraw/zinc/67/45/50/572674550.db2.gz	BQUNOLUWUPUOII-SKDRFNHKSA-N	0	0	185.292	0.463	10	30		ACEERN
CC#C[C@@]1(O)CCOC[C@@H]1C	306549254	572674617	/nfs/dbraw/zinc/67/46/17/572674617.db2.gz	GWMXVPHXKKMLFS-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](C)CCO	85129802	572674810	/nfs/dbraw/zinc/67/48/10/572674810.db2.gz	RZKDUFWRSHVUSP-IUCAKERBSA-N	0	0	170.256	0.897	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1[C@H]2CCO[C@H]21	306514661	572676381	/nfs/dbraw/zinc/67/63/81/572676381.db2.gz	VAYUCMUXYJCOFM-IWSPIJDZSA-N	0	0	181.235	0.714	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](O)CC	307642009	572674863	/nfs/dbraw/zinc/67/48/63/572674863.db2.gz	KQRKSWUSSOXTSF-NKWVEPMBSA-N	0	0	157.213	0.448	10	30		ACEERN
CC#CC[C@@H]1C[C@@H](O)CC[C@H]1O	306525881	572674864	/nfs/dbraw/zinc/67/48/64/572674864.db2.gz	RTWOROWENNOJMX-KXUCPTDWSA-N	0	0	168.236	0.922	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC[C@@H](CO)C1	306564198	572674890	/nfs/dbraw/zinc/67/48/90/572674890.db2.gz	WKFLRZCWFOXMNQ-NXEZZACHSA-N	0	0	195.262	0.535	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C=C/C	307625457	572676383	/nfs/dbraw/zinc/67/63/83/572676383.db2.gz	PNKOIIQQFOKQCY-MZTFZBDOSA-N	0	0	155.197	0.226	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C)[C@H](O)C1	301018866	572674999	/nfs/dbraw/zinc/67/49/99/572674999.db2.gz	JBJNMKHHCCLDNC-DJLDLDEBSA-N	0	0	199.250	0.328	10	30		ACEERN
C#CCOC(=O)[C@H]1CCOC[C@@H]1C	307683753	572676325	/nfs/dbraw/zinc/67/63/25/572676325.db2.gz	HVWXQDGBDWMKCG-IUCAKERBSA-N	0	0	182.219	0.835	10	30		ACEERN
C#C[C@@H](C)NCc1cnc(N)o1	307688790	572675215	/nfs/dbraw/zinc/67/52/15/572675215.db2.gz	FXTDBQVYTPDVLP-ZCFIWIBFSA-N	0	0	165.196	0.368	10	30		ACEERN
C#CC(=O)N[C@H](C)C[C@H]1CCOC1	306599064	572675221	/nfs/dbraw/zinc/67/52/21/572675221.db2.gz	GYVKMYTXSOYZIS-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@@H]1CCCO	307615895	572675230	/nfs/dbraw/zinc/67/52/30/572675230.db2.gz	NFRAMNPBTCJXMR-RKDXNWHRSA-N	0	0	184.235	0.912	10	30		ACEERN
C=C1C(=O)O[C@@H](C)[C@H]1C(=O)OC	306551348	572675247	/nfs/dbraw/zinc/67/52/47/572675247.db2.gz	AEADVMQSPGGFCZ-WDSKDSINSA-N	0	0	170.164	0.277	10	30		ACEERN
CO[C@H](CC=O)[C@H]1COC(C)(C)O1	238400272	572675266	/nfs/dbraw/zinc/67/52/66/572675266.db2.gz	DYLVWFQWEIHINQ-HTQZYQBOSA-N	0	0	188.223	0.742	10	30		ACEERN
C#CCCNC(=O)OCC#C	307673860	572675291	/nfs/dbraw/zinc/67/52/91/572675291.db2.gz	BVRBKDFARANUAZ-UHFFFAOYSA-N	0	0	151.165	0.369	10	30		ACEERN
C=C[C@H]1OC(C)(C)C[C@](C)(O)[C@@H]1O	306598638	572675303	/nfs/dbraw/zinc/67/53/03/572675303.db2.gz	QDKFRGBIBDRQSQ-MRTMQBJTSA-N	0	0	186.251	0.852	10	30		ACEERN
C#CCN1CCN(CCF)CC1	306580173	572675319	/nfs/dbraw/zinc/67/53/19/572675319.db2.gz	YBXUATXRDUHUAS-UHFFFAOYSA-N	0	0	170.231	0.207	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCCOCC1	307609797	572675356	/nfs/dbraw/zinc/67/53/56/572675356.db2.gz	FFZHFRFYVRHUPW-SECBINFHSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCCCN1CC[S@@](=O)C[C@@H]1C	306538612	572675358	/nfs/dbraw/zinc/67/53/58/572675358.db2.gz	PEFXITXPLLLLKS-GXFFZTMASA-N	0	0	199.319	0.853	10	30		ACEERN
C#CCON=c1cncc[nH]1	306571092	572676333	/nfs/dbraw/zinc/67/63/33/572676333.db2.gz	NXOSKDHOAYRQOE-UHFFFAOYSA-N	0	0	149.153	0.453	10	30		ACEERN
C=C(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@H]2O	307680689	572675404	/nfs/dbraw/zinc/67/54/04/572675404.db2.gz	OYJGAIQOGCDXKQ-SGIHWFKDSA-N	0	0	184.235	0.606	10	30		ACEERN
C#CC[C@@H](OC)OCCOCCO	238398855	572675440	/nfs/dbraw/zinc/67/54/40/572675440.db2.gz	OZYREFCPQFHFJD-VIFPVBQESA-N	0	0	188.223	0.008	10	30		ACEERN
C=CCNC(=O)[C@@H](C)OC(=O)C(=C)C	238403845	572675447	/nfs/dbraw/zinc/67/54/47/572675447.db2.gz	SCEWQSLMDPYRLH-MRVPVSSYSA-N	0	0	197.234	0.796	10	30		ACEERN
C#CCCNC(=O)[C@H](C)SC	307690934	572675454	/nfs/dbraw/zinc/67/54/54/572675454.db2.gz	PEMCXDIKFXTJJJ-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
CCOC(=O)C#Cc1nnc(C)n1C	307677261	572675461	/nfs/dbraw/zinc/67/54/61/572675461.db2.gz	KWDZLNZUXNAMJX-UHFFFAOYSA-N	0	0	193.206	0.038	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H](C(N)=O)C1	48582885	572675466	/nfs/dbraw/zinc/67/54/66/572675466.db2.gz	QHHRJKIHKGEUSY-SFYZADRCSA-N	0	0	181.239	0.096	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H](C)O	307632231	572675511	/nfs/dbraw/zinc/67/55/11/572675511.db2.gz	METLCTRHTSPUBK-RNFRBKRXSA-N	0	0	156.181	0.322	10	30		ACEERN
C=CCOC(=O)c1cnns1	307667405	572675547	/nfs/dbraw/zinc/67/55/47/572675547.db2.gz	HFRONSXSKVXSSB-UHFFFAOYSA-N	0	0	170.193	0.881	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](C)OC(C)=O	307653032	572675570	/nfs/dbraw/zinc/67/55/70/572675570.db2.gz	KTRRIKJZXZOBSM-HTRCEHHLSA-N	0	0	158.197	0.875	10	30		ACEERN
C#CCCN1CCO[C@H](C(F)F)C1	307620634	572675602	/nfs/dbraw/zinc/67/56/02/572675602.db2.gz	OBQUOORLOHPMNM-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
CO[C@H](CC(C)=O)O[C@@H](C)C=O	238399220	572675642	/nfs/dbraw/zinc/67/56/42/572675642.db2.gz	AOQWUVQDMDZKID-YUMQZZPRSA-N	0	0	174.196	0.542	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1CCSC1	306567604	572675649	/nfs/dbraw/zinc/67/56/49/572675649.db2.gz	IDBIYNSLXBVASB-MRVPVSSYSA-N	0	0	198.291	0.814	10	30		ACEERN
C=CCSCC[C@H](O)CO	306539904	572675716	/nfs/dbraw/zinc/67/57/16/572675716.db2.gz	OIOYTRZLJHEVPM-ZETCQYMHSA-N	0	0	162.254	0.649	10	30		ACEERN
C#CC(=O)Nc1cnccc1C	306516536	572675728	/nfs/dbraw/zinc/67/57/28/572675728.db2.gz	YFYUWZNFCHWLLD-UHFFFAOYSA-N	0	0	160.176	0.962	10	30		ACEERN
C/C=C/C#C[C@H](O)[C@]1(C)CO1	306575327	572675755	/nfs/dbraw/zinc/67/57/55/572675755.db2.gz	SJQWAACHASDSDR-FBFNWGNUSA-N	0	0	152.193	0.716	10	30		ACEERN
C#CCCS(=O)(=O)NC1CC1	307688167	572675783	/nfs/dbraw/zinc/67/57/83/572675783.db2.gz	LPTOJQOKOHKEPN-UHFFFAOYSA-N	0	0	173.237	0.092	10	30		ACEERN
CO[C@H](CC=O)[C@@H](C)C(C)=O	238400121	572675811	/nfs/dbraw/zinc/67/58/11/572675811.db2.gz	RVJSLILMEBWGDQ-POYBYMJQSA-N	0	0	158.197	0.816	10	30		ACEERN
C=C[C@@H](C)OC(=O)C1COC1	307624657	572675835	/nfs/dbraw/zinc/67/58/35/572675835.db2.gz	OBVVPLMFVKGIBV-ZCFIWIBFSA-N	0	0	156.181	0.751	10	30		ACEERN
C=C[C@@H](C)ONCCO	306580126	572675847	/nfs/dbraw/zinc/67/58/47/572675847.db2.gz	NREUXOOGDOPXMP-ZCFIWIBFSA-N	0	0	131.175	0.074	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CSC(=O)C1	307696966	572675850	/nfs/dbraw/zinc/67/58/50/572675850.db2.gz	FRELJZPBBUWDQP-NKWVEPMBSA-N	0	0	199.275	0.957	10	30		ACEERN
C=CC[C@H](O)[C@@H]1OCCC[C@@H]1O	306510720	572675862	/nfs/dbraw/zinc/67/58/62/572675862.db2.gz	DHNBDBBUBNUIIY-CIUDSAMLSA-N	0	0	172.224	0.463	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2NCC(=O)N[C@H]2C1	307667053	572675904	/nfs/dbraw/zinc/67/59/04/572675904.db2.gz	NZLLSZVBTMYOOZ-VGMNWLOBSA-N	0	0	180.251	0.429	10	30		ACEERN
C#CCO[C@@H]1C=C[C@H](O)[C@@H](C)O1	306553621	572676357	/nfs/dbraw/zinc/67/63/57/572676357.db2.gz	FABSNEYQRKLXMN-VGMNWLOBSA-N	0	0	168.192	0.298	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCCOC[C@@H]1C	307691986	572675978	/nfs/dbraw/zinc/67/59/78/572675978.db2.gz	QVQBQAZPTXPOMV-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@@H](CCO)CNC(=O)CS	85133488	572675981	/nfs/dbraw/zinc/67/59/81/572675981.db2.gz	QUOPQLOGGYENMJ-LURJTMIESA-N	0	0	177.269	0.051	10	30		ACEERN
CO[C@@H](C=O)C[C@@H](C)CC=O	238405457	572676062	/nfs/dbraw/zinc/67/60/62/572676062.db2.gz	QHJKFKWHTTWHBJ-JGVFFNPUSA-N	0	0	158.197	0.816	10	30		ACEERN
Cc1c[nH]c(C)c1[C@H](O)C=O	74343177	572676084	/nfs/dbraw/zinc/67/60/84/572676084.db2.gz	AAKSRNUGBFTWEV-SSDOTTSWSA-N	0	0	153.181	0.864	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CCOC1	307612623	572676093	/nfs/dbraw/zinc/67/60/93/572676093.db2.gz	IIYOGMUDJSBQKS-MRVPVSSYSA-N	0	0	167.208	0.162	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)CF	307626082	572676114	/nfs/dbraw/zinc/67/61/14/572676114.db2.gz	QANIJSNCOOZNHB-ZCFIWIBFSA-N	0	0	161.176	0.009	10	30		ACEERN
C#CCNO[C@H](C)C=C	306595235	572676168	/nfs/dbraw/zinc/67/61/68/572676168.db2.gz	XSRRNMJOVUWHBE-SSDOTTSWSA-N	0	0	125.171	0.715	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]1(C)[C@@H](C)O	209450498	572676176	/nfs/dbraw/zinc/67/61/76/572676176.db2.gz	CTQDAUMTKVDZOM-CHKWXVPMSA-N	0	0	174.196	0.088	10	30		ACEERN
C=C[C@H](C)ON1CCC(=O)CC1=O	307694105	572676178	/nfs/dbraw/zinc/67/61/78/572676178.db2.gz	ZGKLTNLMHIKBSG-ZETCQYMHSA-N	0	0	183.207	0.684	10	30		ACEERN
C#C[C@@H]1O[C@H]1C[C@H](C)O	306592806	572676183	/nfs/dbraw/zinc/67/61/83/572676183.db2.gz	WUABYCRTEJVYMJ-ACZMJKKPSA-N	0	0	126.155	0.158	10	30		ACEERN
C#CC[C@H](C)[C@@H](O)[C@H](C)CO	307660948	572676223	/nfs/dbraw/zinc/67/62/23/572676223.db2.gz	UKWFNUAOOBVQBT-DJLDLDEBSA-N	0	0	156.225	0.635	10	30		ACEERN
N#CCC[S@@](=O)C[C@@H]1CCCO1	236413696	572676303	/nfs/dbraw/zinc/67/63/03/572676303.db2.gz	GMXFZUGAXPVUET-QPUJVOFHSA-N	0	0	187.264	0.828	10	30		ACEERN
C#C[C@H](C[C@@H](C)O)NC(=O)C(C)(C)C	238399151	572676307	/nfs/dbraw/zinc/67/63/07/572676307.db2.gz	TXRNNCMRRIXTMM-RKDXNWHRSA-N	0	0	197.278	0.921	10	30		ACEERN
CC#CC[C@@H]1C[C@H](O)CC[C@H]1O	306525882	572676312	/nfs/dbraw/zinc/67/63/12/572676312.db2.gz	RTWOROWENNOJMX-OPRDCNLKSA-N	0	0	168.236	0.922	10	30		ACEERN
C#CCOC[C@H](N)C(F)(F)F	307655366	572676669	/nfs/dbraw/zinc/67/66/69/572676669.db2.gz	OMGFSLNOAJLFAZ-YFKPBYRVSA-N	0	0	167.130	0.526	10	30		ACEERN
C#CC[C@H](C)Nc1nc(C)nc(N)n1	307647709	572676649	/nfs/dbraw/zinc/67/66/49/572676649.db2.gz	FKBQTHRVLWUEOR-LURJTMIESA-N	0	0	191.238	0.586	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC[C@H](CO)C1	306564199	572676696	/nfs/dbraw/zinc/67/66/96/572676696.db2.gz	WKFLRZCWFOXMNQ-UWVGGRQHSA-N	0	0	195.262	0.535	10	30		ACEERN
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C=CCC(=O)NC[C@@H](C)CCO	85132960	572676715	/nfs/dbraw/zinc/67/67/15/572676715.db2.gz	RRTRSOLRMBAEBX-QMMMGPOBSA-N	0	0	171.240	0.697	10	30		ACEERN
C#CCONC/C=C/C	306504747	572676724	/nfs/dbraw/zinc/67/67/24/572676724.db2.gz	DNBZZCWILKDHOB-HWKANZROSA-N	0	0	125.171	0.717	10	30		ACEERN
C=C[C@H](C)[C@@H]1O[C@@H]1CO	306557870	572676740	/nfs/dbraw/zinc/67/67/40/572676740.db2.gz	JRSDBVIMNZWFGA-XVMARJQXSA-N	0	0	128.171	0.568	10	30		ACEERN
COC(=O)c1ccc([C@H](N)CC#N)[nH]1	238400331	572676861	/nfs/dbraw/zinc/67/68/61/572676861.db2.gz	GBBOKBJRSADHAL-ZCFIWIBFSA-N	0	0	193.206	0.715	10	30		ACEERN
CO[C@H](CC=O)[C@H](C)C(C)=O	238400208	572676881	/nfs/dbraw/zinc/67/68/81/572676881.db2.gz	RVJSLILMEBWGDQ-HTRCEHHLSA-N	0	0	158.197	0.816	10	30		ACEERN
C#CCONC(=O)N1CCC(C)CC1	306559674	572676899	/nfs/dbraw/zinc/67/68/99/572676899.db2.gz	QHFKDVKEVGPUDC-UHFFFAOYSA-N	0	0	196.250	0.993	10	30		ACEERN
C=C1C(=O)O[C@H](C)[C@@H]1C(=O)OC	306551342	572676918	/nfs/dbraw/zinc/67/69/18/572676918.db2.gz	AEADVMQSPGGFCZ-PHDIDXHHSA-N	0	0	170.164	0.277	10	30		ACEERN
C#CC[C@H](CO)[C@@H](C)[C@@H](C)O	307658105	572676976	/nfs/dbraw/zinc/67/69/76/572676976.db2.gz	SGJVMEVGZZIGTI-DJLDLDEBSA-N	0	0	156.225	0.635	10	30		ACEERN
C#CCO[C@@H]1C=C[C@@H](O)[C@H](C)O1	306554233	572676989	/nfs/dbraw/zinc/67/69/89/572676989.db2.gz	FABSNEYQRKLXMN-YIZRAAEISA-N	0	0	168.192	0.298	10	30		ACEERN
C#CC(=O)N1C[C@H]2C[C@@H](O)CC[C@H]2C1	306591856	572676999	/nfs/dbraw/zinc/67/69/99/572676999.db2.gz	VXFFENYXUIWXFG-AEJSXWLSSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C)[C@H]1C	307658294	572677016	/nfs/dbraw/zinc/67/70/16/572677016.db2.gz	DBSXYFHWLDIEPW-HTQZYQBOSA-N	0	0	167.208	0.255	10	30		ACEERN
CC#C[C@H](C)[C@H](O)/C=C/CO	307606644	572677573	/nfs/dbraw/zinc/67/75/73/572677573.db2.gz	AZSPTSUNPPSCQW-HNEWHRDISA-N	0	0	154.209	0.555	10	30		ACEERN
CO[C@H](CC=O)[C@@H]1COC(C)(C)O1	238400198	572677047	/nfs/dbraw/zinc/67/70/47/572677047.db2.gz	DYLVWFQWEIHINQ-SFYZADRCSA-N	0	0	188.223	0.742	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@]1(C)CO	306592970	572677084	/nfs/dbraw/zinc/67/70/84/572677084.db2.gz	RJLUGAXVYPTDEG-VXNVDRBHSA-N	0	0	170.208	0.522	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1C[C@H]1CC	307652447	572677105	/nfs/dbraw/zinc/67/71/05/572677105.db2.gz	JXGHQVLOOFZXFV-HLTSFMKQSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@]1(O)CCC[C@H](OC)C1	234789675	572677215	/nfs/dbraw/zinc/67/72/15/572677215.db2.gz	HBEIYAOGXAHSGC-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C(C)CNC(=O)[C@H](O)CC	307665097	572677241	/nfs/dbraw/zinc/67/72/41/572677241.db2.gz	APBKKKOFFYJLMD-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C(Cl)CS(=O)(=O)NCC	307629118	572677248	/nfs/dbraw/zinc/67/72/48/572677248.db2.gz	XIFQZAJAPHBRDK-UHFFFAOYSA-N	0	0	183.660	0.678	10	30		ACEERN
C=C[C@@H]1C[C@H](O)[C@@H]2COC(=O)N12	307683207	572677263	/nfs/dbraw/zinc/67/72/63/572677263.db2.gz	TZFIFOBBKVSLOR-VQVTYTSYSA-N	0	0	169.180	0.126	10	30		ACEERN
C#C[C@H](O)[C@H]1OC(C)(C)OC[C@H]1C	307650395	572677265	/nfs/dbraw/zinc/67/72/65/572677265.db2.gz	QSJBRXGSDZAJNF-VGMNWLOBSA-N	0	0	184.235	0.768	10	30		ACEERN
C#CCCOc1ccnc(C#N)n1	307652645	572677279	/nfs/dbraw/zinc/67/72/79/572677279.db2.gz	ODGWYACBKBHCEI-UHFFFAOYSA-N	0	0	173.175	0.750	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@H](C)O	307632227	572677290	/nfs/dbraw/zinc/67/72/90/572677290.db2.gz	METLCTRHTSPUBK-BQBZGAKWSA-N	0	0	156.181	0.322	10	30		ACEERN
C#CCC[NH+]1CC(C)(C(=O)[O-])C1	307677002	572677325	/nfs/dbraw/zinc/67/73/25/572677325.db2.gz	KNVGPRPDOXOZBR-UHFFFAOYSA-N	0	0	167.208	0.416	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](O)CC[C@H]1C)C(=O)[O-]	307674536	572677359	/nfs/dbraw/zinc/67/73/59/572677359.db2.gz	DEHAVOYCNFETGY-BDAKNGLRSA-N	0	0	199.250	0.472	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CO)[C@@H]1C	307689462	572677434	/nfs/dbraw/zinc/67/74/34/572677434.db2.gz	GRKWKROEDPBPIG-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C[C@H](O)[C@]12C[C@@H]3CC[C@@H](OC1=O)[C@@H]32	307650665	572677462	/nfs/dbraw/zinc/67/74/62/572677462.db2.gz	QTIGAJMNGXEBQV-WNIYITNYSA-N	0	0	194.230	0.875	10	30		ACEERN
CON=Cc1c(N)ncnc1Cl	307865897	572677494	/nfs/dbraw/zinc/67/74/94/572677494.db2.gz	DZWNILZJOPCDCQ-UHFFFAOYSA-N	0	0	186.602	0.693	10	30		ACEERN
C=CCCOc1nnc(CO)s1	87696070	572677527	/nfs/dbraw/zinc/67/75/27/572677527.db2.gz	PYBXSONFUYIGRG-UHFFFAOYSA-N	0	0	186.236	0.985	10	30		ACEERN
C#CC(=O)NCC[C@H](C)SC	307695152	572677611	/nfs/dbraw/zinc/67/76/11/572677611.db2.gz	ZNFYWHGPVYYYFT-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
CC#CCCNC(=O)c1ccno1	306535054	572677784	/nfs/dbraw/zinc/67/77/84/572677784.db2.gz	LOYCZJOYTKWPNL-UHFFFAOYSA-N	0	0	178.191	0.818	10	30		ACEERN
C#CCCC[C@H](O)[C@@H](C)CO	307866715	572677789	/nfs/dbraw/zinc/67/77/89/572677789.db2.gz	GMPZMRNDPRHOSI-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
C#C[C@H](O)CC[C@@H]1CCOC1	307682046	572677802	/nfs/dbraw/zinc/67/78/02/572677802.db2.gz	ZOMCLJFTTATLIN-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C[C@H](C)NC(=O)C1CC(=O)C1	306587903	572677839	/nfs/dbraw/zinc/67/78/39/572677839.db2.gz	MWPYLLOJWUWRCN-LURJTMIESA-N	0	0	167.208	0.656	10	30		ACEERN
C=CC[C@@H]1[C@H]2CO[C@H](O2)[C@H](C)[C@H]1O	307649800	572677843	/nfs/dbraw/zinc/67/78/43/572677843.db2.gz	QCKKWLPSYKWSDI-VVULQXIFSA-N	0	0	184.235	0.931	10	30		ACEERN
C=C1[C@@H](COC(C)=O)[C@H]1CO	307656625	572677853	/nfs/dbraw/zinc/67/78/53/572677853.db2.gz	QNIPMGVFCORGSX-JGVFFNPUSA-N	0	0	156.181	0.344	10	30		ACEERN
CO/C=C/C=C/C(=O)COC	307866847	572678071	/nfs/dbraw/zinc/67/80/71/572678071.db2.gz	NMPWWWGDXSICHD-GGWOSOGESA-N	0	0	156.181	0.918	10	30		ACEERN
C[C@@H](C#N)C(=O)[C@H]1CCOC1	48627288	572677965	/nfs/dbraw/zinc/67/79/65/572677965.db2.gz	BUWWKIOMURRXDW-BQBZGAKWSA-N	0	0	153.181	0.752	10	30		ACEERN
COC(=O)CCn1cc(CC#N)cn1	214715762	572677972	/nfs/dbraw/zinc/67/79/72/572677972.db2.gz	HUYUXUDNIYGCQJ-UHFFFAOYSA-N	0	0	193.206	0.512	10	30		ACEERN
N#CCC[S@@](=O)C[C@H]1CCCO1	236413705	572678004	/nfs/dbraw/zinc/67/80/04/572678004.db2.gz	GMXFZUGAXPVUET-PRHODGIISA-N	0	0	187.264	0.828	10	30		ACEERN
C=C1[C@H](O)[C@]2(C)O[C@]2(C)[C@H]1C(=O)OC	306550118	572678010	/nfs/dbraw/zinc/67/80/10/572678010.db2.gz	HGJPVVBIZPEWGK-KDDQHCCQSA-N	0	0	198.218	0.254	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnon1	306510307	572678029	/nfs/dbraw/zinc/67/80/29/572678029.db2.gz	CYZAGFZCYCVEDW-LURJTMIESA-N	0	0	179.179	0.211	10	30		ACEERN
C[C@H](C#N)C(=O)[C@H]1CCOC1	48627291	572678283	/nfs/dbraw/zinc/67/82/83/572678283.db2.gz	BUWWKIOMURRXDW-RQJHMYQMSA-N	0	0	153.181	0.752	10	30		ACEERN
C#C[C@@H]([C@H](C)CO)[C@@H](C)O	307685546	572678294	/nfs/dbraw/zinc/67/82/94/572678294.db2.gz	ZEEDLRJOZWRUBB-PRJMDXOYSA-N	0	0	142.198	0.245	10	30		ACEERN
CS(=O)(=O)[C@H]1CCCC(=NO)C1	307868830	572678297	/nfs/dbraw/zinc/67/82/97/572678297.db2.gz	FKKZMAUDXJNIAK-ZETCQYMHSA-N	0	0	191.252	0.804	10	30		ACEERN
C=CCOc1nnc(CNC)s1	87698735	572678313	/nfs/dbraw/zinc/67/83/13/572678313.db2.gz	KBWZOYRZGMQZFE-UHFFFAOYSA-N	0	0	185.252	0.822	10	30		ACEERN
C#C[C@H](O)CC1(COC)CC1	307646093	572678319	/nfs/dbraw/zinc/67/83/19/572678319.db2.gz	BAPWAADXDJKRHG-QMMMGPOBSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCOC(=O)N1CCCCO1	307689720	572678325	/nfs/dbraw/zinc/67/83/25/572678325.db2.gz	GVSOFJCZEOEXQC-UHFFFAOYSA-N	0	0	169.180	0.784	10	30		ACEERN
N#Cc1ccccc1NC(CO)CO	83694645	572678388	/nfs/dbraw/zinc/67/83/88/572678388.db2.gz	QZGCDDWNPNIPGH-UHFFFAOYSA-N	0	0	192.218	0.323	10	30		ACEERN
CN[C@@H](C#N)CSC[C@H](C)CO	85139934	572678416	/nfs/dbraw/zinc/67/84/16/572678416.db2.gz	BTMHIDWYOFLMHP-SFYZADRCSA-N	0	0	188.296	0.460	10	30		ACEERN
C=CC[C@H](CO)Nc1ncns1	308094377	572678425	/nfs/dbraw/zinc/67/84/25/572678425.db2.gz	WVKDWXSQNKLOME-ZCFIWIBFSA-N	0	0	185.252	0.887	10	30		ACEERN
C[C@@H](C#N)C(=O)[C@@H]1CCOC1	48627282	572678436	/nfs/dbraw/zinc/67/84/36/572678436.db2.gz	BUWWKIOMURRXDW-NKWVEPMBSA-N	0	0	153.181	0.752	10	30		ACEERN
C#CCOC(=O)c1coc(C)n1	306505992	572678463	/nfs/dbraw/zinc/67/84/63/572678463.db2.gz	GFVCHLGYJLUOIA-UHFFFAOYSA-N	0	0	165.148	0.773	10	30		ACEERN
C#CCCN1CC[C@@H](C)C1=O	306590735	572678505	/nfs/dbraw/zinc/67/85/05/572678505.db2.gz	AIRDKGNCUOSCGZ-MRVPVSSYSA-N	0	0	151.209	0.878	10	30		ACEERN
C#C[C@H](C)[C@@H](O)C(=O)OCC	307649250	572678514	/nfs/dbraw/zinc/67/85/14/572678514.db2.gz	FZEHYTAELPFSHT-NKWVEPMBSA-N	0	0	156.181	0.180	10	30		ACEERN
C=CC[C@@](C)(CO)[C@H](C)O	306546018	572678524	/nfs/dbraw/zinc/67/85/24/572678524.db2.gz	DWGXDXMXNAPSQB-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CC(C)(C)CS(N)(=O)=O	306560088	572678536	/nfs/dbraw/zinc/67/85/36/572678536.db2.gz	AZAQEHFFFFDOTB-UHFFFAOYSA-N	0	0	163.242	0.487	10	30		ACEERN
C=C[C@H](O)[C@@H](O)[C@H]1COC(C)(C)O1	306550887	572678695	/nfs/dbraw/zinc/67/86/95/572678695.db2.gz	HTKCHYLLFFSSIC-XLPZGREQSA-N	0	0	188.223	0.046	10	30		ACEERN
C=C[C@@H](CO)Nc1cccnn1	306545858	572678734	/nfs/dbraw/zinc/67/87/34/572678734.db2.gz	DRWDIYAIMCLMML-ZETCQYMHSA-N	0	0	165.196	0.435	10	30		ACEERN
C#CCOC(=O)c1n[nH]cc1C	307638070	572678780	/nfs/dbraw/zinc/67/87/80/572678780.db2.gz	ZJAWPHIBKJYWBM-UHFFFAOYSA-N	0	0	164.164	0.508	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncns1	308094376	572678786	/nfs/dbraw/zinc/67/87/86/572678786.db2.gz	WVKDWXSQNKLOME-LURJTMIESA-N	0	0	185.252	0.887	10	30		ACEERN
C[C@@H](CO)CSCC/C(N)=N/O	85139160	572678853	/nfs/dbraw/zinc/67/88/53/572678853.db2.gz	UKFKKHBJQJMELQ-LURJTMIESA-N	0	0	192.284	0.485	10	30		ACEERN
C=CCCOc1nnc(CN)s1	87698750	572678876	/nfs/dbraw/zinc/67/88/76/572678876.db2.gz	CGJUXJWGVRJEGH-UHFFFAOYSA-N	0	0	185.252	0.952	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@@H]1CCC[C@H]1O	306542179	572679342	/nfs/dbraw/zinc/67/93/42/572679342.db2.gz	YUKSXZYZZMFABK-BZNPZCIMSA-N	0	0	172.224	0.055	10	30		ACEERN
C=CCCC(=O)NC1=CCC(=O)N1	306508755	572679348	/nfs/dbraw/zinc/67/93/48/572679348.db2.gz	ITPIUBBEBJWOEK-UHFFFAOYSA-N	0	0	180.207	0.430	10	30		ACEERN
C=C(C)[C@@]12CC[C@@](C)(O1)[C@@H](O)[C@@H]2O	307680688	572679442	/nfs/dbraw/zinc/67/94/42/572679442.db2.gz	OYJGAIQOGCDXKQ-AXTSPUMRSA-N	0	0	184.235	0.606	10	30		ACEERN
C=CCONCCOCC	307619515	572679458	/nfs/dbraw/zinc/67/94/58/572679458.db2.gz	YBBFCMXLAWHWKU-UHFFFAOYSA-N	0	0	145.202	0.730	10	30		ACEERN
C#CCN1CC(=O)N(CC2CC2)C1	306509236	572679482	/nfs/dbraw/zinc/67/94/82/572679482.db2.gz	BQNOHVDDQBANIH-UHFFFAOYSA-N	0	0	178.235	0.131	10	30		ACEERN
C#CCCNC(=O)NCCCF	308094386	572679490	/nfs/dbraw/zinc/67/94/90/572679490.db2.gz	WWFIINMSWRIRDO-UHFFFAOYSA-N	0	0	172.203	0.669	10	30		ACEERN
C=CCO[C@@H](C)C(=O)NC	306519519	572679510	/nfs/dbraw/zinc/67/95/10/572679510.db2.gz	CTGGUEVUEBZPEX-LURJTMIESA-N	0	0	143.186	0.324	10	30		ACEERN
C=C1[C@H](CO)[C@H]1COC(C)=O	307656627	572679517	/nfs/dbraw/zinc/67/95/17/572679517.db2.gz	QNIPMGVFCORGSX-YUMQZZPRSA-N	0	0	156.181	0.344	10	30		ACEERN
C=C[C@H](O)[C@]12C[C@@H]3CC[C@H](OC1=O)[C@@H]32	307650663	572679527	/nfs/dbraw/zinc/67/95/27/572679527.db2.gz	QTIGAJMNGXEBQV-HQCZOREISA-N	0	0	194.230	0.875	10	30		ACEERN
C=CCC(=O)N[C@H](C)[C@@H](C)O	307657010	572679553	/nfs/dbraw/zinc/67/95/53/572679553.db2.gz	RNXBUDZDPFJDSE-RNFRBKRXSA-N	0	0	157.213	0.448	10	30		ACEERN
C=CC[C@@H]1C[C@@](C)(CO)OC1=O	306539062	572679554	/nfs/dbraw/zinc/67/95/54/572679554.db2.gz	PSGVBIQNDRIGDS-APPZFPTMSA-N	0	0	170.208	0.877	10	30		ACEERN
C#CCCOC(=O)c1csnn1	308093505	572679557	/nfs/dbraw/zinc/67/95/57/572679557.db2.gz	WDFYVSSBRMBRAB-UHFFFAOYSA-N	0	0	182.204	0.718	10	30		ACEERN
C=C[C@H]1OC[C@H]2OC=C[C@@H](O)[C@H]2O1	307650740	572679598	/nfs/dbraw/zinc/67/95/98/572679598.db2.gz	RCUBFQOQKPQDHE-LURQLKTLSA-N	0	0	184.191	0.187	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCC[C@@H]1O	307684034	572679617	/nfs/dbraw/zinc/67/96/17/572679617.db2.gz	VIDRIASMLRAHFB-CIUDSAMLSA-N	0	0	183.251	0.838	10	30		ACEERN
CO[C@@H](C)CCNC(=O)[C@H](C)S	308093497	572679625	/nfs/dbraw/zinc/67/96/25/572679625.db2.gz	WCRNMNKTIGBEFG-BQBZGAKWSA-N	0	0	191.296	0.846	10	30		ACEERN
C#C[C@H]1CCC[C@@H]1OC=O	306597336	572679682	/nfs/dbraw/zinc/67/96/82/572679682.db2.gz	ZNRFHZUUQWQDPC-YUMQZZPRSA-N	0	0	138.166	0.961	10	30		ACEERN
COc1cnc(CCC#N)nc1OC	214716181	572679695	/nfs/dbraw/zinc/67/96/95/572679695.db2.gz	WDLAHYWNUGHJLA-UHFFFAOYSA-N	0	0	193.206	0.950	10	30		ACEERN
C#C[C@H](C)NOCCC	307670199	572679733	/nfs/dbraw/zinc/67/97/33/572679733.db2.gz	POZIUENRYIDTES-ZETCQYMHSA-N	0	0	127.187	0.939	10	30		ACEERN
C=C(C)[C@@H]1OCCC[C@@H]1C(=O)NO	307635114	572679812	/nfs/dbraw/zinc/67/98/12/572679812.db2.gz	UPTOIWXVGLDHES-YUMQZZPRSA-N	0	0	185.223	0.863	10	30		ACEERN
C#CCONCc1cnns1	307644237	572679826	/nfs/dbraw/zinc/67/98/26/572679826.db2.gz	SNEDXTJWWXWFMY-UHFFFAOYSA-N	0	0	169.209	0.193	10	30		ACEERN
C#CCNC(=S)NC[C@H]1C[C@@H]1C	306539531	572679827	/nfs/dbraw/zinc/67/98/27/572679827.db2.gz	QOCWIOVZNJFNEE-JGVFFNPUSA-N	0	0	182.292	0.740	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1C[C@@H](OC)C1	307695786	572679829	/nfs/dbraw/zinc/67/98/29/572679829.db2.gz	CAHZRQVZSLTOGD-DTORHVGOSA-N	0	0	181.235	0.646	10	30		ACEERN
CN[C@H](C#N)CSC[C@H](C)CO	85139932	572679874	/nfs/dbraw/zinc/67/98/74/572679874.db2.gz	BTMHIDWYOFLMHP-HTQZYQBOSA-N	0	0	188.296	0.460	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CCC[C@@H]21	306529348	572679876	/nfs/dbraw/zinc/67/98/76/572679876.db2.gz	FVHNNWGEXSJIGF-YUMQZZPRSA-N	0	0	149.193	0.631	10	30		ACEERN
C#CCN1CCn2c(C)nnc2C1	306506920	572679878	/nfs/dbraw/zinc/67/98/78/572679878.db2.gz	WKCJWDQMFGHZLU-UHFFFAOYSA-N	0	0	176.223	0.035	10	30		ACEERN
C#CCNC(=S)NC[C@H]1C[C@H]1C	306539525	572679900	/nfs/dbraw/zinc/67/99/00/572679900.db2.gz	QOCWIOVZNJFNEE-HTQZYQBOSA-N	0	0	182.292	0.740	10	30		ACEERN
C[C@@H](CO)CS[C@@H](C)/C(N)=N/O	85139170	572679916	/nfs/dbraw/zinc/67/99/16/572679916.db2.gz	UGULHVBJVMSBQG-WDSKDSINSA-N	0	0	192.284	0.483	10	30		ACEERN
C#CCOC(=O)[C@H]1CCCOCC1	307609798	572679946	/nfs/dbraw/zinc/67/99/46/572679946.db2.gz	FFZHFRFYVRHUPW-VIFPVBQESA-N	0	0	182.219	0.980	10	30		ACEERN
C[C@H](CO)CS[C@H](C)/C(N)=N/O	85139173	572679973	/nfs/dbraw/zinc/67/99/73/572679973.db2.gz	UGULHVBJVMSBQG-PHDIDXHHSA-N	0	0	192.284	0.483	10	30		ACEERN
C=CC(C)(C)CN1CC(=O)NC1=O	307633857	572680022	/nfs/dbraw/zinc/68/00/22/572680022.db2.gz	RYOVBTCXMLOOSA-UHFFFAOYSA-N	0	0	182.223	0.750	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCCC(=NO)C1	307868824	572680048	/nfs/dbraw/zinc/68/00/48/572680048.db2.gz	FKKZMAUDXJNIAK-SSDOTTSWSA-N	0	0	191.252	0.804	10	30		ACEERN
[NH3+][C@H](CC(=O)NO)c1ccccc1	69635378	572680059	/nfs/dbraw/zinc/68/00/59/572680059.db2.gz	GBNMVRIYZMMNAE-MRVPVSSYSA-N	0	0	180.207	0.582	10	30		ACEERN
C=C(C)[C@@H]1NC(=O)[C@H](C)C[C@H]1O	307672747	572680064	/nfs/dbraw/zinc/68/00/64/572680064.db2.gz	ZAFHJVLSCXSNQL-PRJMDXOYSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C1[C@H](O)[C@]2(C)O[C@]2(C)[C@@H]1C(=O)OC	306550120	572680110	/nfs/dbraw/zinc/68/01/10/572680110.db2.gz	HGJPVVBIZPEWGK-MFDQJXRNSA-N	0	0	198.218	0.254	10	30		ACEERN
CO/C=C(/C)[C@H](C#N)C(=O)OC	714527997	572680153	/nfs/dbraw/zinc/68/01/53/572680153.db2.gz	QTKJNLLLFPDLEU-RBSILHGTSA-N	0	0	169.180	0.849	10	30		ACEERN
CN(CCC#N)Cc1nnc(N)s1	87691731	572683502	/nfs/dbraw/zinc/68/35/02/572683502.db2.gz	JRKHWMQVCKLSIP-UHFFFAOYSA-N	0	0	197.267	0.466	10	30		ACEERN
C=CCC(=O)N1CC[C@@H](O)C1(C)C	307620772	572683617	/nfs/dbraw/zinc/68/36/17/572683617.db2.gz	FSBZQSHCBPLRGR-MRVPVSSYSA-N	0	0	183.251	0.934	10	30		ACEERN
C#CC(=O)N1CC(C)(C)C[C@@H]1CO	307683160	572680278	/nfs/dbraw/zinc/68/02/78/572680278.db2.gz	SZNFGIWKNANBQH-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC[C@@H](NN)c1coc(C)n1	307675869	572680234	/nfs/dbraw/zinc/68/02/34/572680234.db2.gz	GMIRBMSRMKAZRF-MRVPVSSYSA-N	0	0	179.223	0.901	10	30		ACEERN
CN[C@@H](C#N)CSC[C@@H](C)CO	85139933	572680241	/nfs/dbraw/zinc/68/02/41/572680241.db2.gz	BTMHIDWYOFLMHP-YUMQZZPRSA-N	0	0	188.296	0.460	10	30		ACEERN
C#CCN(CC#C)[C@@H]1CCOC1	307699242	572680319	/nfs/dbraw/zinc/68/03/19/572680319.db2.gz	OJWKMFYGCFAXCW-SNVBAGLBSA-N	0	0	163.220	0.344	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)CF	307608105	572680361	/nfs/dbraw/zinc/68/03/61/572680361.db2.gz	COFITWFFEPBQHW-ZETCQYMHSA-N	0	0	157.188	0.874	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)[C@@H](C)O	307620194	572680474	/nfs/dbraw/zinc/68/04/74/572680474.db2.gz	ARWZTVPJTBYEOA-RQJHMYQMSA-N	0	0	158.197	0.875	10	30		ACEERN
CO[C@@H](C)CCNC(=O)[C@@H](C)S	308093498	572680524	/nfs/dbraw/zinc/68/05/24/572680524.db2.gz	WCRNMNKTIGBEFG-NKWVEPMBSA-N	0	0	191.296	0.846	10	30		ACEERN
C=C[C@@H]1[C@H](O)C[C@H]2[C@@H]1CC21OCCO1	306526466	572680561	/nfs/dbraw/zinc/68/05/61/572680561.db2.gz	USXUOIRZWOFTMO-QCLAVDOMSA-N	0	0	196.246	0.932	10	30		ACEERN
C=C[C@@H](CCO)NC=CC(C)=O	307868393	572680932	/nfs/dbraw/zinc/68/09/32/572680932.db2.gz	WYKZJWAEQFAQPG-DNQSNQRASA-N	0	0	169.224	0.616	10	30		ACEERN
CC=Cc1oc(=O)ccc1O	307869512	572683799	/nfs/dbraw/zinc/68/37/99/572683799.db2.gz	PQBNPKGIYGAYBA-SKRYNEFJSA-N	0	0	152.149	0.613	10	30		ACEERN
CO/C=C(/C)[C@@H](C#N)C(=O)OC	714527996	572680961	/nfs/dbraw/zinc/68/09/61/572680961.db2.gz	QTKJNLLLFPDLEU-KXTMECRCSA-N	0	0	169.180	0.849	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC[C@H](CO)C1	306564201	572680965	/nfs/dbraw/zinc/68/09/65/572680965.db2.gz	WKFLRZCWFOXMNQ-ZJUUUORDSA-N	0	0	195.262	0.535	10	30		ACEERN
CC#C[C@H](C)[C@@H]1O[C@H](O)[C@H](O)[C@@H]1C	307688137	572680977	/nfs/dbraw/zinc/68/09/77/572680977.db2.gz	FCEAFPXAFLIUPW-CIQUZCHMSA-N	0	0	184.235	0.360	10	30		ACEERN
C=C[C@@H](O)CCn1cccn1	307656408	572680983	/nfs/dbraw/zinc/68/09/83/572680983.db2.gz	QIMZUSLZYWHLHD-MRVPVSSYSA-N	0	0	152.197	0.820	10	30		ACEERN
C#CCCn1nccc1C(N)=O	306598909	572681052	/nfs/dbraw/zinc/68/10/52/572681052.db2.gz	GUEQKYVIMISHJC-UHFFFAOYSA-N	0	0	163.180	0.005	10	30		ACEERN
C=C[C@H](C)C(N)=CC(=O)OC	307693319	572681073	/nfs/dbraw/zinc/68/10/73/572681073.db2.gz	TZNILHNWUBNFPT-YXXZKMSWSA-N	0	0	155.197	0.824	10	30		ACEERN
C[C@H](C#N)C(=O)[C@@H]1CCOC1	48627285	572681079	/nfs/dbraw/zinc/68/10/79/572681079.db2.gz	BUWWKIOMURRXDW-RNFRBKRXSA-N	0	0	153.181	0.752	10	30		ACEERN
CC#CCN1CC[S@@](=O)C(C)(C)C1	307677620	572681092	/nfs/dbraw/zinc/68/10/92/572681092.db2.gz	JDOVQSYYQYGGRJ-CYBMUJFWSA-N	0	0	199.319	0.853	10	30		ACEERN
CNC(=O)C(=NN)c1ccccc1	308093920	572681153	/nfs/dbraw/zinc/68/11/53/572681153.db2.gz	VMRAVUCRXMTDLH-UHFFFAOYSA-N	0	0	177.207	0.095	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc[nH]c1=O	306568147	572681164	/nfs/dbraw/zinc/68/11/64/572681164.db2.gz	IXMXYKJMIOCCSD-LURJTMIESA-N	0	0	181.195	0.141	10	30		ACEERN
C#CCONC1CC1	306502166	572681169	/nfs/dbraw/zinc/68/11/69/572681169.db2.gz	AMGSYCVLAGPHDJ-UHFFFAOYSA-N	0	0	111.144	0.303	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CC[C@@H](O)C[C@H]2C1	306591859	572681189	/nfs/dbraw/zinc/68/11/89/572681189.db2.gz	VXFFENYXUIWXFG-LPEHRKFASA-N	0	0	193.246	0.239	10	30		ACEERN
C#CCOC(=O)CC[C@H](C)O	307867623	572681198	/nfs/dbraw/zinc/68/11/98/572681198.db2.gz	KADOUEUFYLKHHJ-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@@H]1COC(C)(C)O1	306550885	572681216	/nfs/dbraw/zinc/68/12/16/572681216.db2.gz	HTKCHYLLFFSSIC-FXQIFTODSA-N	0	0	188.223	0.046	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@@H]1CCC[C@@H]1O	306542181	572681250	/nfs/dbraw/zinc/68/12/50/572681250.db2.gz	YUKSXZYZZMFABK-RYPBNFRJSA-N	0	0	172.224	0.055	10	30		ACEERN
C=C[C@@H]1CC[C@H]2NCC(=O)N[C@H]2C1	307667050	572681251	/nfs/dbraw/zinc/68/12/51/572681251.db2.gz	NZLLSZVBTMYOOZ-HLTSFMKQSA-N	0	0	180.251	0.429	10	30		ACEERN
C=CCCN(CO)C(=O)OC	238406815	572681259	/nfs/dbraw/zinc/68/12/59/572681259.db2.gz	RHKQEJYEMWRHGV-UHFFFAOYSA-N	0	0	159.185	0.581	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CC[C@H](O)C[C@H]2C1	306591857	572681284	/nfs/dbraw/zinc/68/12/84/572681284.db2.gz	VXFFENYXUIWXFG-GUBZILKMSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CC(=O)N[C@H](C)C[C@@H]1CCOC1	306599061	572681337	/nfs/dbraw/zinc/68/13/37/572681337.db2.gz	GYVKMYTXSOYZIS-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C/C=C\[C@@H]([NH3+])CCC(=O)[O-]	307867251	572681341	/nfs/dbraw/zinc/68/13/41/572681341.db2.gz	QNDYFZBCZMHHGL-KFOINNEUSA-N	0	0	153.181	0.368	10	30		ACEERN
C#CCOC(=O)c1cc(C)on1	307695656	572681355	/nfs/dbraw/zinc/68/13/55/572681355.db2.gz	FSYCLCOCJASLFA-UHFFFAOYSA-N	0	0	165.148	0.773	10	30		ACEERN
C=CC[C@](C)(O)[C@@H](O)[C@H](C)O	307661281	572681401	/nfs/dbraw/zinc/68/14/01/572681401.db2.gz	UZIRTTNUQDPSIB-FXQIFTODSA-N	0	0	160.213	0.055	10	30		ACEERN
C=C(CO)CCOCOC	222359284	572681472	/nfs/dbraw/zinc/68/14/72/572681472.db2.gz	LULPEZMQSOQRPK-UHFFFAOYSA-N	0	0	146.186	0.546	10	30		ACEERN
C#CC(=O)N[C@@H](C)C[C@H]1CCOC1	306599062	572681517	/nfs/dbraw/zinc/68/15/17/572681517.db2.gz	GYVKMYTXSOYZIS-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C1[C@@H](CO)[C@@](C)(CO)CC[C@H]1O	306517923	572681540	/nfs/dbraw/zinc/68/15/40/572681540.db2.gz	CPKVRILJCNKCMX-OPRDCNLKSA-N	0	0	186.251	0.304	10	30		ACEERN
C#CC(=O)N1CC[C@H](C)C1	306501342	572681542	/nfs/dbraw/zinc/68/15/42/572681542.db2.gz	AAOAZZAKFWHSGB-ZETCQYMHSA-N	0	0	137.182	0.488	10	30		ACEERN
C#CCON[C@H](C)C=C	306512020	572681502	/nfs/dbraw/zinc/68/15/02/572681502.db2.gz	OOMQAHCUVKDHJT-SSDOTTSWSA-N	0	0	125.171	0.715	10	30		ACEERN
O=C(NO)[C@H]1C[C@H]2CCCC[C@@H]2[NH2+]1	69635377	572681512	/nfs/dbraw/zinc/68/15/12/572681512.db2.gz	ZLMQFQZJAJUDPQ-GJMOJQLCSA-N	0	0	184.239	0.413	10	30		ACEERN
C#CCCn1cnc(CC)cc1=O	306533549	572681575	/nfs/dbraw/zinc/68/15/75/572681575.db2.gz	KGRQWURZMXZGEZ-UHFFFAOYSA-N	0	0	176.219	0.829	10	30		ACEERN
CC#C[C@]1(O)CCOC[C@H]1C	306549253	572681580	/nfs/dbraw/zinc/68/15/80/572681580.db2.gz	GWMXVPHXKKMLFS-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C[C@H](CCO)SCC[C@H](N)C#N	85154870	572681584	/nfs/dbraw/zinc/68/15/84/572681584.db2.gz	VLTVVZABIMHZNY-SFYZADRCSA-N	0	0	188.296	0.731	10	30		ACEERN
C=C[C@@](C)(O)[C@H](O)C(C)C	222350793	572681599	/nfs/dbraw/zinc/68/15/99/572681599.db2.gz	GCEHBPLWRSJHOU-HTQZYQBOSA-N	0	0	144.214	0.940	10	30		ACEERN
C=C[C@H](C)N1CC(=O)N(C)C1	306505193	572681601	/nfs/dbraw/zinc/68/16/01/572681601.db2.gz	SLAUJFKXPARGLH-ZETCQYMHSA-N	0	0	154.213	0.292	10	30		ACEERN
CN[C@@H](C#N)CS[C@H](C)CCO	85154868	572681619	/nfs/dbraw/zinc/68/16/19/572681619.db2.gz	NWEYCJSDYGTLKP-SFYZADRCSA-N	0	0	188.296	0.602	10	30		ACEERN
C=CC[C@](C)(CO)[C@H](C)O	306546012	572681626	/nfs/dbraw/zinc/68/16/26/572681626.db2.gz	DWGXDXMXNAPSQB-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
O=C(NO)[C@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1	69635373	572681642	/nfs/dbraw/zinc/68/16/42/572681642.db2.gz	ZLMQFQZJAJUDPQ-BIIVOSGPSA-N	0	0	184.239	0.413	10	30		ACEERN
C[C@H](O)C(=O)OCCCC#N	307867795	572681684	/nfs/dbraw/zinc/68/16/84/572681684.db2.gz	KCFGMSWWRFPITR-LURJTMIESA-N	0	0	157.169	0.214	10	30		ACEERN
CC(C)[NH2+]CCCC(=O)NO	69635518	572681687	/nfs/dbraw/zinc/68/16/87/572681687.db2.gz	FYYTXXWJGBQWDP-UHFFFAOYSA-N	0	0	160.217	0.270	10	30		ACEERN
C=C[C@H](O)C[C@@H]1C[C@@H](C)OC1=O	306509810	572681714	/nfs/dbraw/zinc/68/17/14/572681714.db2.gz	JUCUALSABMRAND-CSMHCCOUSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C(C)CN1CCN(C=O)CC1	307652011	572681784	/nfs/dbraw/zinc/68/17/84/572681784.db2.gz	SFXGCLCABWLYHB-UHFFFAOYSA-N	0	0	168.240	0.337	10	30		ACEERN
C[C@H](CCO)SC[C@@H](N)C#N	85154796	572681803	/nfs/dbraw/zinc/68/18/03/572681803.db2.gz	AICTXUHOGSNJOG-RQJHMYQMSA-N	0	0	174.269	0.341	10	30		ACEERN
C#CCOC(=O)c1cccc(N)c1O	307616944	572681839	/nfs/dbraw/zinc/68/18/39/572681839.db2.gz	USBYRSHUJCQEBD-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
C#CCNC(C)=CC(=O)OCC	307868160	572681858	/nfs/dbraw/zinc/68/18/58/572681858.db2.gz	WMWFZWRNRPTJIK-BQYQJAHWSA-N	0	0	167.208	0.676	10	30		ACEERN
C[C@H](CCO)SCC/C(N)=N/O	85143980	572681861	/nfs/dbraw/zinc/68/18/61/572681861.db2.gz	UPXYIMGXBXADBC-ZCFIWIBFSA-N	0	0	192.284	0.627	10	30		ACEERN
C=C[C@](C)(O)[C@@H](O)C(C)C	222350852	572681864	/nfs/dbraw/zinc/68/18/64/572681864.db2.gz	GCEHBPLWRSJHOU-YUMQZZPRSA-N	0	0	144.214	0.940	10	30		ACEERN
CC(CN1CCCC1=O)=NO	307867835	572681870	/nfs/dbraw/zinc/68/18/70/572681870.db2.gz	NGIAUVSGGPVSHI-UHFFFAOYSA-N	0	0	156.185	0.459	10	30		ACEERN
CO[C@H]1CCCO[C@@H]1C#CCO	306532342	572681877	/nfs/dbraw/zinc/68/18/77/572681877.db2.gz	LRKBGAMMMLSIEH-DTWKUNHWSA-N	0	0	170.208	0.176	10	30		ACEERN
O=C(NO)[C@H]1NCCc2ccccc21	69635456	572681959	/nfs/dbraw/zinc/68/19/59/572681959.db2.gz	KOYYJNRUKSDHFO-VIFPVBQESA-N	0	0	192.218	0.379	10	30		ACEERN
C#CCONCc1c[nH]cn1	307643089	572681967	/nfs/dbraw/zinc/68/19/67/572681967.db2.gz	OEAKUHPOYKJGSJ-UHFFFAOYSA-N	0	0	151.169	0.064	10	30		ACEERN
C=C(COC)C(C)(C)O	307619613	572683954	/nfs/dbraw/zinc/68/39/54/572683954.db2.gz	YNNCDRLFDBAYTQ-UHFFFAOYSA-N	0	0	130.187	0.960	10	30		ACEERN
CC(=O)C#Cc1ccc(C=O)cn1	306531502	572681988	/nfs/dbraw/zinc/68/19/88/572681988.db2.gz	ASFXDGSQLGAIGW-UHFFFAOYSA-N	0	0	173.171	0.835	10	30		ACEERN
C=C(COC)[C@H](O)C(C)(C)O	307647561	572682014	/nfs/dbraw/zinc/68/20/14/572682014.db2.gz	CWDCDJMVXOHHDX-ZETCQYMHSA-N	0	0	160.213	0.321	10	30		ACEERN
CC#CCOC(=O)c1n[nH]cc1C	306536173	572682019	/nfs/dbraw/zinc/68/20/19/572682019.db2.gz	MSIMIVYXIRIOFN-UHFFFAOYSA-N	0	0	178.191	0.898	10	30		ACEERN
CC[C@@H](C(C)=NO)S(C)(=O)=O	307868441	572682083	/nfs/dbraw/zinc/68/20/83/572682083.db2.gz	OALNKECDIUFPKI-LURJTMIESA-N	0	0	179.241	0.660	10	30		ACEERN
C#CCONC(=S)NC(C)(C)C	306546779	572682137	/nfs/dbraw/zinc/68/21/37/572682137.db2.gz	JIFHXBZOYCNIBS-UHFFFAOYSA-N	0	0	186.280	0.814	10	30		ACEERN
C#CCN(CC#CC)C(=O)NC	306535413	572682175	/nfs/dbraw/zinc/68/21/75/572682175.db2.gz	FZVDWEPDJQYCMU-UHFFFAOYSA-N	0	0	164.208	0.284	10	30		ACEERN
C=C[C@@H]1CC[C@H]2NCC(=O)N[C@@H]2C1	307667052	572682192	/nfs/dbraw/zinc/68/21/92/572682192.db2.gz	NZLLSZVBTMYOOZ-IWSPIJDZSA-N	0	0	180.251	0.429	10	30		ACEERN
C=C[C@@H](O)CCn1ccnc1	307663243	572682206	/nfs/dbraw/zinc/68/22/06/572682206.db2.gz	XCNYSPMLMVEWRF-MRVPVSSYSA-N	0	0	152.197	0.820	10	30		ACEERN
C#CCSCc1cnnn1C	307622080	572682221	/nfs/dbraw/zinc/68/22/21/572682221.db2.gz	PMRBLHGANUJSNE-UHFFFAOYSA-N	0	0	167.237	0.682	10	30		ACEERN
C#CCN1CCO[C@H](C2CC2)C1	307658408	572682242	/nfs/dbraw/zinc/68/22/42/572682242.db2.gz	BCZLWWQIDKWHID-JTQLQIEISA-N	0	0	165.236	0.730	10	30		ACEERN
CC(=O)O[C@H](C)[C@H](C=O)OC(C)=O	238406957	572682278	/nfs/dbraw/zinc/68/22/78/572682278.db2.gz	DJBAQAJPSNNLRL-XRGYYRRGSA-N	0	0	188.179	0.069	10	30		ACEERN
C=C[C@@H](C)ONC(=O)N(C)C	307665310	572682305	/nfs/dbraw/zinc/68/23/05/572682305.db2.gz	ALHJGOJXFLMANL-ZCFIWIBFSA-N	0	0	158.201	0.764	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@](C)(O)[C@@H]1O	307642012	572682309	/nfs/dbraw/zinc/68/23/09/572682309.db2.gz	JDBLGHLBJABCEH-IMSYWVGJSA-N	0	0	186.251	0.852	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@]1(C)CO	306592967	572682320	/nfs/dbraw/zinc/68/23/20/572682320.db2.gz	RJLUGAXVYPTDEG-IONNQARKSA-N	0	0	170.208	0.522	10	30		ACEERN
C=C(C)[C@@H](OC(C)=O)[C@@H](C)O	307647972	572682327	/nfs/dbraw/zinc/68/23/27/572682327.db2.gz	DHWVEQFMGYHKQV-HTRCEHHLSA-N	0	0	158.197	0.875	10	30		ACEERN
COCCN(CCF)CCC#N	87689942	572682337	/nfs/dbraw/zinc/68/23/37/572682337.db2.gz	DWUNQLGCDZRVCV-UHFFFAOYSA-N	0	0	174.219	0.818	10	30		ACEERN
C=C1CCCN(C(=O)[C@H](C)O)C1	307686342	572682348	/nfs/dbraw/zinc/68/23/48/572682348.db2.gz	KBKQKXUDLSDDMZ-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C#Cc1nnc(-c2cnccn2)o1	306505747	572682349	/nfs/dbraw/zinc/68/23/49/572682349.db2.gz	FSCSBEWIBSTTHO-UHFFFAOYSA-N	0	0	172.147	0.508	10	30		ACEERN
CCN(CC#N)CCn1ccnc1	308094448	572682355	/nfs/dbraw/zinc/68/23/55/572682355.db2.gz	KKFKYNLNNNAAHK-UHFFFAOYSA-N	0	0	178.239	0.729	10	30		ACEERN
C=C[C@H](C)ON[C@H]1CCOC1	307648378	572682370	/nfs/dbraw/zinc/68/23/70/572682370.db2.gz	DVKIQGRFRUAVJY-YUMQZZPRSA-N	0	0	157.213	0.871	10	30		ACEERN
C#CC(=O)N[C@H](C)COCC	307691739	572682409	/nfs/dbraw/zinc/68/24/09/572682409.db2.gz	QCIXJXFORKKCRC-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCC[NH2+]CCCCC(=O)[O-]	236416876	572682411	/nfs/dbraw/zinc/68/24/11/572682411.db2.gz	BGDSPIGYSCGWLL-UHFFFAOYSA-N	0	0	169.224	0.854	10	30		ACEERN
CO[C@H]1CCN(C(=O)[C@H](C)S)C1	234791097	572682416	/nfs/dbraw/zinc/68/24/16/572682416.db2.gz	PZJQTOBRXYILRE-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C#C/C=C\[C@H]([NH3+])CCC(=O)[O-]	307867249	572682441	/nfs/dbraw/zinc/68/24/41/572682441.db2.gz	QNDYFZBCZMHHGL-AVALRIAPSA-N	0	0	153.181	0.368	10	30		ACEERN
C#CCCC(=O)CN1CCC1	307626694	572682480	/nfs/dbraw/zinc/68/24/80/572682480.db2.gz	QTVCPVNLFKUBNY-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
CCC=C1O[C@H](O)C=CC1=O	307866989	572682563	/nfs/dbraw/zinc/68/25/63/572682563.db2.gz	RWMIJKFTJUNIFQ-YWUCGTOHSA-N	0	0	154.165	0.405	10	30		ACEERN
C[C@@H](O)C(=O)OCCCC#N	307867802	572682641	/nfs/dbraw/zinc/68/26/41/572682641.db2.gz	KCFGMSWWRFPITR-ZCFIWIBFSA-N	0	0	157.169	0.214	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C(C)C	307633071	572682665	/nfs/dbraw/zinc/68/26/65/572682665.db2.gz	NDWRWFGOAXPABU-ZETCQYMHSA-N	0	0	157.213	0.306	10	30		ACEERN
C[C@@H](CCO)SC[C@H](N)C#N	85154793	572682683	/nfs/dbraw/zinc/68/26/83/572682683.db2.gz	AICTXUHOGSNJOG-NKWVEPMBSA-N	0	0	174.269	0.341	10	30		ACEERN
C[C@H](CCO)SCC[C@@H](N)C#N	85154872	572682720	/nfs/dbraw/zinc/68/27/20/572682720.db2.gz	VLTVVZABIMHZNY-HTQZYQBOSA-N	0	0	188.296	0.731	10	30		ACEERN
CN[C@H](C#N)CS[C@@H](C)CCO	85154865	572682898	/nfs/dbraw/zinc/68/28/98/572682898.db2.gz	NWEYCJSDYGTLKP-JGVFFNPUSA-N	0	0	188.296	0.602	10	30		ACEERN
C#C[C@@H](O)C/C=C/C(=O)OC	307646372	572682757	/nfs/dbraw/zinc/68/27/57/572682757.db2.gz	BKQKILJKJQMGOU-PTYLAXBQSA-N	0	0	154.165	0.100	10	30		ACEERN
[NH3+][C@@H](CCC(=O)NO)c1ccccc1	69635471	572682772	/nfs/dbraw/zinc/68/27/72/572682772.db2.gz	DKSFFHJHGBAHKB-VIFPVBQESA-N	0	0	194.234	0.972	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CSC(=O)C1	307696965	572682803	/nfs/dbraw/zinc/68/28/03/572682803.db2.gz	FRELJZPBBUWDQP-BQBZGAKWSA-N	0	0	199.275	0.957	10	30		ACEERN
N#Cc1cncc(-c2cc[nH]c(=O)n2)c1	236416682	572682806	/nfs/dbraw/zinc/68/28/06/572682806.db2.gz	ZZRGTXFRUMSSMB-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
C[C@H](S[C@H](C)CCO)/C(N)=N/O	85143997	572682809	/nfs/dbraw/zinc/68/28/09/572682809.db2.gz	LLWVWCMRLBEZNJ-RITPCOANSA-N	0	0	192.284	0.625	10	30		ACEERN
CNC(=O)ON=C(OC)SC	307867198	572682831	/nfs/dbraw/zinc/68/28/31/572682831.db2.gz	QIAHGTHBNRUJFG-UHFFFAOYSA-N	0	0	178.213	0.623	10	30		ACEERN
C#CCCN1CC[S@@](=O)[C@H](C)C1	306528640	572682933	/nfs/dbraw/zinc/68/29/33/572682933.db2.gz	BQUNOLUWUPUOII-BXKDBHETSA-N	0	0	185.292	0.463	10	30		ACEERN
CN[C@@H](C#N)CS[C@@H](C)CCO	85154867	572682938	/nfs/dbraw/zinc/68/29/38/572682938.db2.gz	NWEYCJSDYGTLKP-YUMQZZPRSA-N	0	0	188.296	0.602	10	30		ACEERN
C=C(C)[C@@H](NN)[C@H]1[C@@H]2COC[C@@H]21	306554498	572682954	/nfs/dbraw/zinc/68/29/54/572682954.db2.gz	DZRIZZQDTZLTCE-RYPBNFRJSA-N	0	0	168.240	0.287	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCC[C@H]1O	307683991	572682955	/nfs/dbraw/zinc/68/29/55/572682955.db2.gz	VGEJJKZDZXMXHE-DTWKUNHWSA-N	0	0	182.219	0.714	10	30		ACEERN
C#CCOC(=O)CCSC	307648513	572682978	/nfs/dbraw/zinc/68/29/78/572682978.db2.gz	OSQYQUWNKVOYEN-UHFFFAOYSA-N	0	0	158.222	0.916	10	30		ACEERN
CN[C@H](C#N)CS[C@H](C)CCO	85154866	572683017	/nfs/dbraw/zinc/68/30/17/572683017.db2.gz	NWEYCJSDYGTLKP-HTQZYQBOSA-N	0	0	188.296	0.602	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1C[C@H]1CC	307652448	572683033	/nfs/dbraw/zinc/68/30/33/572683033.db2.gz	JXGHQVLOOFZXFV-IWSPIJDZSA-N	0	0	152.241	0.888	10	30		ACEERN
C=CC[C@]1(C)O[C@H](C)[C@@](C)(O)[C@H]1O	307642014	572683044	/nfs/dbraw/zinc/68/30/44/572683044.db2.gz	JDBLGHLBJABCEH-XFWSIPNHSA-N	0	0	186.251	0.852	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@H](CC=C)NC1=O	116309201	572683050	/nfs/dbraw/zinc/68/30/50/572683050.db2.gz	AFAPAPYOYDBGCF-YUMQZZPRSA-N	0	0	194.234	0.122	10	30		ACEERN
CC(=O)C/C(C)=N\CCCO	307868366	572683064	/nfs/dbraw/zinc/68/30/64/572683064.db2.gz	ULVULHGZEWTBBS-CLFYSBASSA-N	0	0	157.213	0.809	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@H](O)[C@@H]1O	306536189	572683072	/nfs/dbraw/zinc/68/30/72/572683072.db2.gz	QKNGBZFLIMOBGA-FXQIFTODSA-N	0	0	172.224	0.462	10	30		ACEERN
C=CCC[C@H](O)[C@@H](O)C(F)F	214711588	572683079	/nfs/dbraw/zinc/68/30/79/572683079.db2.gz	OFFBCSNAGHTWOD-NTSWFWBYSA-N	0	0	166.167	0.940	10	30		ACEERN
CC(C)N(C)C(=O)CCC=O	307867762	572683100	/nfs/dbraw/zinc/68/31/00/572683100.db2.gz	KBEBZNJVGGXAFL-UHFFFAOYSA-N	0	0	157.213	0.832	10	30		ACEERN
[NH3+][C@@H](CC(=O)NO)c1ccccc1	69635380	572683101	/nfs/dbraw/zinc/68/31/01/572683101.db2.gz	GBNMVRIYZMMNAE-QMMMGPOBSA-N	0	0	180.207	0.582	10	30		ACEERN
C=C[C@](C)(O)[C@H](O)C(C)C	222350910	572683160	/nfs/dbraw/zinc/68/31/60/572683160.db2.gz	GCEHBPLWRSJHOU-SFYZADRCSA-N	0	0	144.214	0.940	10	30		ACEERN
C#CCCNc1cnn(C)c1[N+](=O)[O-]	306591798	572683162	/nfs/dbraw/zinc/68/31/62/572683162.db2.gz	QJUALWCJOQFVDH-UHFFFAOYSA-N	0	0	194.194	0.764	10	30		ACEERN
C[C@@H](CCO)SC[C@](C)(N)C#N	85154885	572683260	/nfs/dbraw/zinc/68/32/60/572683260.db2.gz	CAQFDHXNVLWHCM-JGVFFNPUSA-N	0	0	188.296	0.731	10	30		ACEERN
C#C[C@@H](C)[NH2+]C/C=C/C(=O)[O-]	235198627	572683270	/nfs/dbraw/zinc/68/32/70/572683270.db2.gz	OKTAYOYYMYLHTC-SMMXGFFBSA-N	0	0	153.181	0.239	10	30		ACEERN
C#C[C@@H](O)c1cn(C(C)C)nn1	306535140	572683278	/nfs/dbraw/zinc/68/32/78/572683278.db2.gz	PCKYYCSFVHAWJG-MRVPVSSYSA-N	0	0	165.196	0.526	10	30		ACEERN
C=C[C@@H](C(=O)[O-])N1CCC[C@@H]([NH3+])C1	301053588	572683616	/nfs/dbraw/zinc/68/36/16/572683616.db2.gz	YNRAPNUCBKGXDO-SFYZADRCSA-N	0	0	184.239	0.049	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC[C@H](C)O1	306525720	572683311	/nfs/dbraw/zinc/68/33/11/572683311.db2.gz	RCOSJPYJGXJBRJ-YUMQZZPRSA-N	0	0	168.192	0.730	10	30		ACEERN
C=C[C@H](CCO)NC=CC(C)=O	307868397	572683319	/nfs/dbraw/zinc/68/33/19/572683319.db2.gz	WYKZJWAEQFAQPG-OTQAPUNGSA-N	0	0	169.224	0.616	10	30		ACEERN
C#CCCN1CC=CC1=O	306523080	572683327	/nfs/dbraw/zinc/68/33/27/572683327.db2.gz	RIRWOIRVUJKXDH-UHFFFAOYSA-N	0	0	135.166	0.408	10	30		ACEERN
C#CC(=O)N1C[C@H]2CCC[C@@H]21	306529346	572683332	/nfs/dbraw/zinc/68/33/32/572683332.db2.gz	FVHNNWGEXSJIGF-SFYZADRCSA-N	0	0	149.193	0.631	10	30		ACEERN
CC#CCCN1CC[S@@](=O)C[C@H]1C	306507608	572683336	/nfs/dbraw/zinc/68/33/36/572683336.db2.gz	YLUHNFJFQKOJKU-ZWNOBZJWSA-N	0	0	199.319	0.853	10	30		ACEERN
C#CC(=O)N[C@@H](C)Cc1ccoc1	306530785	572683347	/nfs/dbraw/zinc/68/33/47/572683347.db2.gz	HLUZSLFDUBZQCL-QMMMGPOBSA-N	0	0	177.203	0.960	10	30		ACEERN
C[C@H](CCO)SC/C(N)=N/O	85143973	572683353	/nfs/dbraw/zinc/68/33/53/572683353.db2.gz	AQUFUJREJXEXDX-RXMQYKEDSA-N	0	0	178.257	0.237	10	30		ACEERN
C#CCCN1CC[S@](=O)[C@@H](C)C1	306528643	572683396	/nfs/dbraw/zinc/68/33/96/572683396.db2.gz	BQUNOLUWUPUOII-CABZTGNLSA-N	0	0	185.292	0.463	10	30		ACEERN
C[C@@H](CCO)SCC/C(N)=N/O	85143976	572683536	/nfs/dbraw/zinc/68/35/36/572683536.db2.gz	UPXYIMGXBXADBC-LURJTMIESA-N	0	0	192.284	0.627	10	30		ACEERN
C=CCC[C@@H](O)[C@@H](O)C(F)F	214711643	572683606	/nfs/dbraw/zinc/68/36/06/572683606.db2.gz	OFFBCSNAGHTWOD-PHDIDXHHSA-N	0	0	166.167	0.940	10	30		ACEERN
C=CCn1cnnc1C#N	307679280	572683651	/nfs/dbraw/zinc/68/36/51/572683651.db2.gz	MAUMJFBRRAVNCV-UHFFFAOYSA-N	0	0	134.142	0.336	10	30		ACEERN
C[C@H](CCO)SC[C@](C)(N)C#N	85154886	572683662	/nfs/dbraw/zinc/68/36/62/572683662.db2.gz	CAQFDHXNVLWHCM-HTQZYQBOSA-N	0	0	188.296	0.731	10	30		ACEERN
C#CCNC(=S)NC[C@@H]1C[C@H]1C	306539536	572683816	/nfs/dbraw/zinc/68/38/16/572683816.db2.gz	QOCWIOVZNJFNEE-SFYZADRCSA-N	0	0	182.292	0.740	10	30		ACEERN
C[C@@H](CCO)SC[C@@](C)(N)C#N	85154887	572683752	/nfs/dbraw/zinc/68/37/52/572683752.db2.gz	CAQFDHXNVLWHCM-YUMQZZPRSA-N	0	0	188.296	0.731	10	30		ACEERN
C[C@@H](CCO)S[C@@H](C)/C(N)=N/O	85143993	572683825	/nfs/dbraw/zinc/68/38/25/572683825.db2.gz	LLWVWCMRLBEZNJ-WDSKDSINSA-N	0	0	192.284	0.625	10	30		ACEERN
C#CCNS(=O)(=O)[C@H](C)CC	307677398	572683838	/nfs/dbraw/zinc/68/38/38/572683838.db2.gz	LNWZNYKIRRLVOY-SSDOTTSWSA-N	0	0	175.253	0.338	10	30		ACEERN
C#CC(=O)NCCCC1CC1	307688798	572683868	/nfs/dbraw/zinc/68/38/68/572683868.db2.gz	MLJJUPWDVSYKNP-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@@H](CC=C)NC1=O	116309197	572683909	/nfs/dbraw/zinc/68/39/09/572683909.db2.gz	AFAPAPYOYDBGCF-HTQZYQBOSA-N	0	0	194.234	0.122	10	30		ACEERN
CC#CC(=O)N1CCC[C@H]1C(=O)OC	234537113	572683884	/nfs/dbraw/zinc/68/38/84/572683884.db2.gz	PHPBQWSEHCNUHZ-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CCN(C)c1ccnc(C)n1	307607413	572683930	/nfs/dbraw/zinc/68/39/30/572683930.db2.gz	FITYTDYXRPOWPU-UHFFFAOYSA-N	0	0	161.208	0.854	10	30		ACEERN
C#CC[C@H]1OCC=C[C@@H]1O	306501931	572683931	/nfs/dbraw/zinc/68/39/31/572683931.db2.gz	SMKVUMUGORODCZ-JGVFFNPUSA-N	0	0	138.166	0.326	10	30		ACEERN
C=C(C[NH2+]CC[C@H]1CCOC1)C(=O)[O-]	236422749	572683934	/nfs/dbraw/zinc/68/39/34/572683934.db2.gz	JSVMZMYWZKPWOW-VIFPVBQESA-N	0	0	199.250	0.643	10	30		ACEERN
CC1(C=NNCCCO)CC1	307869747	572683936	/nfs/dbraw/zinc/68/39/36/572683936.db2.gz	KZOTYQFPSSXMML-UHFFFAOYSA-N	0	0	156.229	0.744	10	30		ACEERN
C#CCCOC(=O)c1cnns1	308094854	572683957	/nfs/dbraw/zinc/68/39/57/572683957.db2.gz	XBUVINAAPBFPQS-UHFFFAOYSA-N	0	0	182.204	0.718	10	30		ACEERN
C=C(Cl)CNC(=O)[C@@H](O)CC	307645929	572683963	/nfs/dbraw/zinc/68/39/63/572683963.db2.gz	ALNSMLNQSGXBLT-LURJTMIESA-N	0	0	177.631	0.626	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CCCOCC1	301052133	572683974	/nfs/dbraw/zinc/68/39/74/572683974.db2.gz	VNQXCENWBFQENB-QMMMGPOBSA-N	0	0	185.223	0.348	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CO)[C@H]1C	307689460	572683995	/nfs/dbraw/zinc/68/39/95/572683995.db2.gz	GRKWKROEDPBPIG-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C[C@@H](CO)Nc1ncnc(C)c1F	306507253	572684017	/nfs/dbraw/zinc/68/40/17/572684017.db2.gz	XLUPJSXZXNTTDG-ZETCQYMHSA-N	0	0	197.213	0.883	10	30		ACEERN
C#C[C@@H](O)C[C@H]1C=CC[C@H]1O	307666551	572684045	/nfs/dbraw/zinc/68/40/45/572684045.db2.gz	MWUNKIKQFVYHQK-IWSPIJDZSA-N	0	0	152.193	0.308	10	30		ACEERN
C#C[C@@H](C)NCc1cccnn1	235202134	572684050	/nfs/dbraw/zinc/68/40/50/572684050.db2.gz	VPRQJJBYNVUYHV-MRVPVSSYSA-N	0	0	161.208	0.588	10	30		ACEERN
C[C@@H](CCO)SCC[C@@H](N)C#N	85154871	572684075	/nfs/dbraw/zinc/68/40/75/572684075.db2.gz	VLTVVZABIMHZNY-JGVFFNPUSA-N	0	0	188.296	0.731	10	30		ACEERN
C=C(CC)CN1C[C@@H](O)CO1	306508251	572684098	/nfs/dbraw/zinc/68/40/98/572684098.db2.gz	AHRKBTPIOSLGBV-MRVPVSSYSA-N	0	0	157.213	0.561	10	30		ACEERN
C=C[C@@H](C)N[C@H]1C=CS(=O)(=O)C1	235204928	572684115	/nfs/dbraw/zinc/68/41/15/572684115.db2.gz	YLQDPCIYQPDSDP-SFYZADRCSA-N	0	0	187.264	0.461	10	30		ACEERN
C#CCN1CC(n2cc(C)cn2)C1	306509835	572684214	/nfs/dbraw/zinc/68/42/14/572684214.db2.gz	JYAKOQXUGUNJOW-UHFFFAOYSA-N	0	0	175.235	0.681	10	30		ACEERN
CC[C@@H](CC#N)N1C(=O)COCC1=O	48669552	572684225	/nfs/dbraw/zinc/68/42/25/572684225.db2.gz	KJVVCPYQPVKJOT-ZETCQYMHSA-N	0	0	196.206	0.064	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnon1	306510308	572684277	/nfs/dbraw/zinc/68/42/77/572684277.db2.gz	CYZAGFZCYCVEDW-ZCFIWIBFSA-N	0	0	179.179	0.211	10	30		ACEERN
C[C@@H](CCO)SCC[C@H](N)C#N	85154869	572684229	/nfs/dbraw/zinc/68/42/29/572684229.db2.gz	VLTVVZABIMHZNY-YUMQZZPRSA-N	0	0	188.296	0.731	10	30		ACEERN
C=CC[C@@H]1CC[C@H](O)[C@H]2COC(=O)N12	306534217	572684264	/nfs/dbraw/zinc/68/42/64/572684264.db2.gz	DMPKBJZGVJTCKW-HLTSFMKQSA-N	0	0	197.234	0.907	10	30		ACEERN
C=CC[C@@H](CO)NC(=S)NC	307692564	572684357	/nfs/dbraw/zinc/68/43/57/572684357.db2.gz	RULRACRNPCEHFA-LURJTMIESA-N	0	0	174.269	0.017	10	30		ACEERN
C=C[C@H](CO)Nc1ncc[nH]c1=O	306568148	572684358	/nfs/dbraw/zinc/68/43/58/572684358.db2.gz	IXMXYKJMIOCCSD-ZCFIWIBFSA-N	0	0	181.195	0.141	10	30		ACEERN
C[C@H](CCO)S[C@H](C)/C(N)=N/O	85144002	572684411	/nfs/dbraw/zinc/68/44/11/572684411.db2.gz	LLWVWCMRLBEZNJ-PHDIDXHHSA-N	0	0	192.284	0.625	10	30		ACEERN
C#CCCCN1CC[S@](=O)C[C@H]1C	306538613	572684435	/nfs/dbraw/zinc/68/44/35/572684435.db2.gz	PEFXITXPLLLLKS-MFKMUULPSA-N	0	0	199.319	0.853	10	30		ACEERN
C#C[C@@H](COC)NC(=O)CC	307628375	572684458	/nfs/dbraw/zinc/68/44/58/572684458.db2.gz	TVFHPYSBBAJESP-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCON[S@@](=O)C(C)C	306560607	572684487	/nfs/dbraw/zinc/68/44/87/572684487.db2.gz	RYNPYCNKOQSSHL-JTQLQIEISA-N	0	0	161.226	0.213	10	30		ACEERN
C[C@H](CCO)SC[C@H](N)C#N	85154794	572684492	/nfs/dbraw/zinc/68/44/92/572684492.db2.gz	AICTXUHOGSNJOG-RNFRBKRXSA-N	0	0	174.269	0.341	10	30		ACEERN
C=CCCCOC(=O)[C@@H](C)N	238408705	572684515	/nfs/dbraw/zinc/68/45/15/572684515.db2.gz	QJRNRSGCDYSCOS-SSDOTTSWSA-N	0	0	157.213	0.843	10	30		ACEERN
C[C@@H](CCO)SC[C@@H](N)C#N	85154795	572684527	/nfs/dbraw/zinc/68/45/27/572684527.db2.gz	AICTXUHOGSNJOG-BQBZGAKWSA-N	0	0	174.269	0.341	10	30		ACEERN
C=CC[C@H](NN)C1=COCC1	307613207	572684552	/nfs/dbraw/zinc/68/45/52/572684552.db2.gz	LNGZKRLPLQLCMA-QMMMGPOBSA-N	0	0	154.213	0.699	10	30		ACEERN
C[C@H](CCO)SC[C@@](C)(N)C#N	85154888	572684859	/nfs/dbraw/zinc/68/48/59/572684859.db2.gz	CAQFDHXNVLWHCM-SFYZADRCSA-N	0	0	188.296	0.731	10	30		ACEERN
CC[C@H](CC#N)N1C(=O)COCC1=O	48669554	572684674	/nfs/dbraw/zinc/68/46/74/572684674.db2.gz	KJVVCPYQPVKJOT-SSDOTTSWSA-N	0	0	196.206	0.064	10	30		ACEERN
C=C[C@@H](C)[N@H+]1CCC[C@@H]1C(=O)NC	306567997	572684694	/nfs/dbraw/zinc/68/46/94/572684694.db2.gz	ITHVCDNVBCLUIC-RKDXNWHRSA-N	0	0	182.267	0.771	10	30		ACEERN
C#CCCn1cnc(C)c(C)c1=O	306506742	572684759	/nfs/dbraw/zinc/68/47/59/572684759.db2.gz	WCHGPHPORXMQLZ-UHFFFAOYSA-N	0	0	176.219	0.883	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC(C)(C)OC[C@@H]1O	306528409	572684817	/nfs/dbraw/zinc/68/48/17/572684817.db2.gz	DTQNKJSJCSXPHX-FXQIFTODSA-N	0	0	188.223	0.046	10	30		ACEERN
C=C(C[NH2+]CC1CCOCC1)C(=O)[O-]	236422430	572684825	/nfs/dbraw/zinc/68/48/25/572684825.db2.gz	MLPTVMZOWGBCFK-UHFFFAOYSA-N	0	0	199.250	0.643	10	30		ACEERN
CC#C[C@H](C)[C@@H]1O[C@H](O)[C@@H](O)[C@H]1C	307688141	572684893	/nfs/dbraw/zinc/68/48/93/572684893.db2.gz	FCEAFPXAFLIUPW-SVSWQMSJSA-N	0	0	184.235	0.360	10	30		ACEERN
C#CC(=O)N1CC(C)(C)C[C@H]1CO	307683161	572684902	/nfs/dbraw/zinc/68/49/02/572684902.db2.gz	SZNFGIWKNANBQH-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
C#C[C@H](C)Oc1ncnc(N)c1OC	234792433	572684908	/nfs/dbraw/zinc/68/49/08/572684908.db2.gz	KVJIXVHMWZMWHT-LURJTMIESA-N	0	0	193.206	0.468	10	30		ACEERN
C#CCONCc1cc[nH]n1	307645079	572684918	/nfs/dbraw/zinc/68/49/18/572684918.db2.gz	WTSGXWPLIGRSBI-UHFFFAOYSA-N	0	0	151.169	0.064	10	30		ACEERN
C#C[C@H](C)NCc1cnc(N)o1	307688789	572684923	/nfs/dbraw/zinc/68/49/23/572684923.db2.gz	FXTDBQVYTPDVLP-LURJTMIESA-N	0	0	165.196	0.368	10	30		ACEERN
C#CCSCc1cn(C)nn1	306569170	572684959	/nfs/dbraw/zinc/68/49/59/572684959.db2.gz	KPNRRZVYNGGGFS-UHFFFAOYSA-N	0	0	167.237	0.682	10	30		ACEERN
C=CCON[C@@H]1CCO[C@H]1C	307661468	572684963	/nfs/dbraw/zinc/68/49/63/572684963.db2.gz	VGQFXMKMBLGSBK-JGVFFNPUSA-N	0	0	157.213	0.871	10	30		ACEERN
C=CCC[C@@H](O)[C@H](O)C(F)F	214711544	572684966	/nfs/dbraw/zinc/68/49/66/572684966.db2.gz	OFFBCSNAGHTWOD-RITPCOANSA-N	0	0	166.167	0.940	10	30		ACEERN
C#CC(=O)N[C@H](C)C[C@H]1CCCO1	306501540	572684982	/nfs/dbraw/zinc/68/49/82/572684982.db2.gz	CNKFMASDZDNAAB-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@@H](CC=C)NC1=O	116309193	572684986	/nfs/dbraw/zinc/68/49/86/572684986.db2.gz	AFAPAPYOYDBGCF-OCAPTIKFSA-N	0	0	194.234	0.122	10	30		ACEERN
C/C=C/C#C[C@@H](O)[C@@]1(C)CO1	306575328	572684994	/nfs/dbraw/zinc/68/49/94/572684994.db2.gz	SJQWAACHASDSDR-HUGTUPKYSA-N	0	0	152.193	0.716	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1CC(=O)C1	306587904	572685005	/nfs/dbraw/zinc/68/50/05/572685005.db2.gz	MWPYLLOJWUWRCN-ZCFIWIBFSA-N	0	0	167.208	0.656	10	30		ACEERN
C=C[C@H](C)NC(=O)NOCC	307674929	572688520	/nfs/dbraw/zinc/68/85/20/572688520.db2.gz	CYKPUTRGGVBZLY-LURJTMIESA-N	0	0	158.201	0.812	10	30		ACEERN
C#CC(=O)N[C@H](C)Cc1ccoc1	306530784	572685054	/nfs/dbraw/zinc/68/50/54/572685054.db2.gz	HLUZSLFDUBZQCL-MRVPVSSYSA-N	0	0	177.203	0.960	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1CCO1	307694786	572685132	/nfs/dbraw/zinc/68/51/32/572685132.db2.gz	XWIGQYLNNRULHA-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@@H](C)Oc1ncnc(N)c1OC	234792496	572685199	/nfs/dbraw/zinc/68/51/99/572685199.db2.gz	KVJIXVHMWZMWHT-ZCFIWIBFSA-N	0	0	193.206	0.468	10	30		ACEERN
C=C(C[NH2+]CCOCC1CC1)C(=O)[O-]	236422684	572685207	/nfs/dbraw/zinc/68/52/07/572685207.db2.gz	BAKCBFQWQONGLV-UHFFFAOYSA-N	0	0	199.250	0.643	10	30		ACEERN
C#C[C@@H](O)[C@H](OC)C(C)C	306576663	572685262	/nfs/dbraw/zinc/68/52/62/572685262.db2.gz	KMTODBQZIXVWEX-HTQZYQBOSA-N	0	0	142.198	0.652	10	30		ACEERN
C=C(C[NH2+]CC1(O)CCCC1)C(=O)[O-]	236422397	572685268	/nfs/dbraw/zinc/68/52/68/572685268.db2.gz	HJHTWEOJOKGDFA-UHFFFAOYSA-N	0	0	199.250	0.522	10	30		ACEERN
C#CCONC(=O)c1ccc(C)nn1	307642604	572685276	/nfs/dbraw/zinc/68/52/76/572685276.db2.gz	MEFMJMLUXPEXKF-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C1(O)CCC1	306509145	572685285	/nfs/dbraw/zinc/68/52/85/572685285.db2.gz	JEPQGDNBXSZGLU-MRVPVSSYSA-N	0	0	181.235	0.429	10	30		ACEERN
C=C(C[C@@H](C)O)[C@H](C)O	306559645	572685301	/nfs/dbraw/zinc/68/53/01/572685301.db2.gz	QGDYALUUBWIMGA-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
C=C[C@@H](C)ONC[C@@H](C)O	306579235	572685310	/nfs/dbraw/zinc/68/53/10/572685310.db2.gz	MTRZZWCEJZFSKW-RNFRBKRXSA-N	0	0	145.202	0.463	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCC[C@@H](O)C1	306575334	572685352	/nfs/dbraw/zinc/68/53/52/572685352.db2.gz	SKGGVOAQKWHPRU-RKDXNWHRSA-N	0	0	182.219	0.714	10	30		ACEERN
C#CCONC(=O)NCCC	307640940	572685357	/nfs/dbraw/zinc/68/53/57/572685357.db2.gz	HXSZVOLYHBZHJB-UHFFFAOYSA-N	0	0	156.185	0.260	10	30		ACEERN
C#CCCSc1nncn1N	306571492	572685379	/nfs/dbraw/zinc/68/53/79/572685379.db2.gz	NZGIAOYJCLVYBD-UHFFFAOYSA-N	0	0	168.225	0.107	10	30		ACEERN
C=C[C@@H]1[C@@H](CO)OC(=O)[C@H]1C	307682668	572685405	/nfs/dbraw/zinc/68/54/05/572685405.db2.gz	RZZJVTADRWLAMK-LYFYHCNISA-N	0	0	156.181	0.342	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](OC)C(=O)OC	238410079	572692147	/nfs/dbraw/zinc/69/21/47/572692147.db2.gz	FVFGCRHFHCNALQ-NKWVEPMBSA-N	0	0	174.196	0.111	10	30		ACEERN
C=C(C)[C@@H](OC(C)=O)[C@H](C)O	307647974	572694236	/nfs/dbraw/zinc/69/42/36/572694236.db2.gz	DHWVEQFMGYHKQV-POYBYMJQSA-N	0	0	158.197	0.875	10	30		ACEERN
C#CCN(C)c1nnc(CC)n1C	306531168	572685471	/nfs/dbraw/zinc/68/54/71/572685471.db2.gz	IAQRBBILDSTUAE-UHFFFAOYSA-N	0	0	178.239	0.447	10	30		ACEERN
C#CC[C@H](O)[C@@H]1OC(C)(C)O[C@H]1C#C	307624185	572685570	/nfs/dbraw/zinc/68/55/70/572685570.db2.gz	RIONPNVVPDHRHJ-GUBZILKMSA-N	0	0	194.230	0.524	10	30		ACEERN
C=C(C)[C@@H](O)Cn1ccnc1	307604859	572685652	/nfs/dbraw/zinc/68/56/52/572685652.db2.gz	XCJHOSBZWFNYFX-QMMMGPOBSA-N	0	0	152.197	0.820	10	30		ACEERN
COc1cc(CO)ccc1/C(N)=N/O	234794013	572685597	/nfs/dbraw/zinc/68/55/97/572685597.db2.gz	BRRWXEANBQMMST-UHFFFAOYSA-N	0	0	196.206	0.282	10	30		ACEERN
C=C(C[NH2+]CC[C@H]1CCCO1)C(=O)[O-]	236422742	572685704	/nfs/dbraw/zinc/68/57/04/572685704.db2.gz	LJZYYPJHOPFWMY-SECBINFHSA-N	0	0	199.250	0.786	10	30		ACEERN
C[C@H](O)C#C[C@@H]1O[C@@H](C)[C@@H](C)O1	306518659	572685705	/nfs/dbraw/zinc/68/57/05/572685705.db2.gz	BODMISXFIMAGHK-RBXMUDONSA-N	0	0	170.208	0.521	10	30		ACEERN
C#CC[C@H](C)C[C@H]1O[C@@H]1CO	307655255	572685717	/nfs/dbraw/zinc/68/57/17/572685717.db2.gz	OBCDEPQAQFETFB-DJLDLDEBSA-N	0	0	154.209	0.796	10	30		ACEERN
C#C[C@@H](O)[C@@H](OC)C(C)C	306576665	572685733	/nfs/dbraw/zinc/68/57/33/572685733.db2.gz	KMTODBQZIXVWEX-SFYZADRCSA-N	0	0	142.198	0.652	10	30		ACEERN
C#CCOC(=O)C(C)(C)CO	307639708	572685734	/nfs/dbraw/zinc/68/57/34/572685734.db2.gz	CULRIJKDPUODPU-UHFFFAOYSA-N	0	0	156.181	0.181	10	30		ACEERN
CC[C@](C)(O)C#Cc1nncn1C	307627363	572685761	/nfs/dbraw/zinc/68/57/61/572685761.db2.gz	LJCTZAJFOFZVRO-VIFPVBQESA-N	0	0	179.223	0.328	10	30		ACEERN
C#C[C@@H]1O[C@@H]1C[C@H](C)O	306592808	572685762	/nfs/dbraw/zinc/68/57/62/572685762.db2.gz	WUABYCRTEJVYMJ-LYFYHCNISA-N	0	0	126.155	0.158	10	30		ACEERN
C=C[C@@H](C)C(N)=CC(=O)OC	307660448	572685765	/nfs/dbraw/zinc/68/57/65/572685765.db2.gz	TZNILHNWUBNFPT-XOQWBGJWSA-N	0	0	155.197	0.824	10	30		ACEERN
C=C(C[NH2+]C1CC=CC1)C(=O)[O-]	236422222	572685830	/nfs/dbraw/zinc/68/58/30/572685830.db2.gz	LYYIOEVKEBKTDU-UHFFFAOYSA-N	0	0	167.208	0.935	10	30		ACEERN
C=C(C[NH2+]CCN1CCCC1)C(=O)[O-]	236422629	572685843	/nfs/dbraw/zinc/68/58/43/572685843.db2.gz	RXWPMTIBLOQOQH-UHFFFAOYSA-N	0	0	198.266	0.313	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCOC[C@@H]1C	306588373	572685846	/nfs/dbraw/zinc/68/58/46/572685846.db2.gz	NFIZMHNVNPEYAQ-DTWKUNHWSA-N	0	0	197.234	0.340	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@@H]1CCCO	307615894	572685857	/nfs/dbraw/zinc/68/58/57/572685857.db2.gz	NFRAMNPBTCJXMR-DTWKUNHWSA-N	0	0	184.235	0.912	10	30		ACEERN
CC=Cc1oc(=O)ccc1O	307869513	572685872	/nfs/dbraw/zinc/68/58/72/572685872.db2.gz	PQBNPKGIYGAYBA-XDVGHUOJSA-N	0	0	152.149	0.613	10	30		ACEERN
CC#CC(=O)N1CCC(CCO)CC1	307642900	572685888	/nfs/dbraw/zinc/68/58/88/572685888.db2.gz	KSPDHYLIFPSNBQ-UHFFFAOYSA-N	0	0	195.262	0.631	10	30		ACEERN
C=C(C[NH2+]CC1(O)CCC1)C(=O)[O-]	236422391	572686002	/nfs/dbraw/zinc/68/60/02/572686002.db2.gz	MBJMCGXTFHOHJR-UHFFFAOYSA-N	0	0	185.223	0.132	10	30		ACEERN
C=C(COC)C[C@H](O)OC	306549017	572685919	/nfs/dbraw/zinc/68/59/19/572685919.db2.gz	GGBNIJGTJJCPPC-SSDOTTSWSA-N	0	0	146.186	0.544	10	30		ACEERN
C#CCCCC[C@H](N)C(=O)OC	116431581	572685927	/nfs/dbraw/zinc/68/59/27/572685927.db2.gz	BWEVWSZWXAIBFD-QMMMGPOBSA-N	0	0	169.224	0.680	10	30		ACEERN
COC1CC(O)([C@@]2(C#N)CCOC2)C1	234797499	572685955	/nfs/dbraw/zinc/68/59/55/572685955.db2.gz	AEQVTDKKVIFZHV-HWOCKDDLSA-N	0	0	197.234	0.457	10	30		ACEERN
C=C(C[NH2+]C1CCOCC1)C(=O)[O-]	236422243	572685971	/nfs/dbraw/zinc/68/59/71/572685971.db2.gz	FTKNEXWFMMMXDC-UHFFFAOYSA-N	0	0	185.223	0.396	10	30		ACEERN
C#CCn1cc(C)c([N+](=O)[O-])n1	306582041	572685995	/nfs/dbraw/zinc/68/59/95/572685995.db2.gz	HXLJIUYZTPWSJJ-UHFFFAOYSA-N	0	0	165.152	0.733	10	30		ACEERN
C=C(C[NH2+]CC[C@@H]1CCCO1)C(=O)[O-]	236422722	572686545	/nfs/dbraw/zinc/68/65/45/572686545.db2.gz	LJZYYPJHOPFWMY-VIFPVBQESA-N	0	0	199.250	0.786	10	30		ACEERN
C#C[C@@H](O)CC[C@H]1CCOC1	307682047	572686017	/nfs/dbraw/zinc/68/60/17/572686017.db2.gz	ZOMCLJFTTATLIN-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
C#C[C@H](C)NCN1CCC(=O)CC1	307613255	572686038	/nfs/dbraw/zinc/68/60/38/572686038.db2.gz	JHCASRLGLMLWRP-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H]1CCO1	307694787	572686052	/nfs/dbraw/zinc/68/60/52/572686052.db2.gz	XWIGQYLNNRULHA-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C=C(C)C[C@@H](O)c1cn(C)nn1	307651037	572686069	/nfs/dbraw/zinc/68/60/69/572686069.db2.gz	REYWTPZHCPFDSG-MRVPVSSYSA-N	0	0	167.212	0.815	10	30		ACEERN
C#CCOC(=O)N(C)CC#C	307681694	572686108	/nfs/dbraw/zinc/68/61/08/572686108.db2.gz	YIDOFHGVRLRRJS-UHFFFAOYSA-N	0	0	151.165	0.321	10	30		ACEERN
C#CCN1CCC[S@](=O)CC1	306522127	572686221	/nfs/dbraw/zinc/68/62/21/572686221.db2.gz	LINUHBIICGYPJE-NSHDSACASA-N	0	0	171.265	0.074	10	30		ACEERN
C=C(C[NH2+]CC[C@@H]1CCOC1)C(=O)[O-]	236422734	572686283	/nfs/dbraw/zinc/68/62/83/572686283.db2.gz	JSVMZMYWZKPWOW-SECBINFHSA-N	0	0	199.250	0.643	10	30		ACEERN
CC#CCOc1cccnc1CO	306500496	572686321	/nfs/dbraw/zinc/68/63/21/572686321.db2.gz	YJHGVSFHQHCYLR-UHFFFAOYSA-N	0	0	177.203	0.976	10	30		ACEERN
C=C[C@@H](CO)Nc1ncccn1	306550084	572686368	/nfs/dbraw/zinc/68/63/68/572686368.db2.gz	HEFBYRPBHOPHBG-ZETCQYMHSA-N	0	0	165.196	0.435	10	30		ACEERN
C=CCC[NH2+]CC(=C)C(=O)[O-]	236422537	572686379	/nfs/dbraw/zinc/68/63/79/572686379.db2.gz	KVILAWWANBRGEU-UHFFFAOYSA-N	0	0	155.197	0.793	10	30		ACEERN
C#CCN[C@H](C#N)c1cncn1CC	85184710	572686392	/nfs/dbraw/zinc/68/63/92/572686392.db2.gz	KBUHXFQCXCLNLF-SECBINFHSA-N	0	0	188.234	0.690	10	30		ACEERN
C#CCN(CC#C)CCF	306573616	572686393	/nfs/dbraw/zinc/68/63/93/572686393.db2.gz	QNTLLFABFQCEES-UHFFFAOYSA-N	0	0	139.173	0.524	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CC[C@H]1CO	306530925	572686399	/nfs/dbraw/zinc/68/63/99/572686399.db2.gz	KDEUOWDVHGIQIU-SFYZADRCSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C1[C@@H](CO)[C@](C)(CO)CC[C@H]1O	306517921	572686422	/nfs/dbraw/zinc/68/64/22/572686422.db2.gz	CPKVRILJCNKCMX-BBBLOLIVSA-N	0	0	186.251	0.304	10	30		ACEERN
C#CCn1c(C)c(C#N)ccc1=O	306513939	572686511	/nfs/dbraw/zinc/68/65/11/572686511.db2.gz	BDJDIEMAFPHPIW-UHFFFAOYSA-N	0	0	172.187	0.662	10	30		ACEERN
CCn1cncc1[C@@H](C#N)NCCO	85184721	572686454	/nfs/dbraw/zinc/68/64/54/572686454.db2.gz	BRVRXIRNDGKMPA-MRVPVSSYSA-N	0	0	194.238	0.050	10	30		ACEERN
CN(CCC#N)c1nccnc1C#N	54376790	572686475	/nfs/dbraw/zinc/68/64/75/572686475.db2.gz	MCKCOBGGOHTKEF-UHFFFAOYSA-N	0	0	187.206	0.698	10	30		ACEERN
C#C[C@](C)(O)C(C)(C)OC	301013896	572686480	/nfs/dbraw/zinc/68/64/80/572686480.db2.gz	OSISGAPNMLQRTF-QMMMGPOBSA-N	0	0	142.198	0.796	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@@H](O)[C@H]1C=C	306529073	572686493	/nfs/dbraw/zinc/68/64/93/572686493.db2.gz	HUEXIMOZFCPRCH-BIIVOSGPSA-N	0	0	168.192	0.856	10	30		ACEERN
C=C(Cl)C[NH2+]CC(=C)C(=O)[O-]	236422377	572686494	/nfs/dbraw/zinc/68/64/94/572686494.db2.gz	CNSUEFPRVAENPQ-UHFFFAOYSA-N	0	0	175.615	0.969	10	30		ACEERN
C=C[C@H](C)N1C(=O)CC[C@@H]1CO	306530924	572686508	/nfs/dbraw/zinc/68/65/08/572686508.db2.gz	KDEUOWDVHGIQIU-JGVFFNPUSA-N	0	0	169.224	0.544	10	30		ACEERN
CCCC#C[C@H](C)[C@@H](O)CO	306512909	572686591	/nfs/dbraw/zinc/68/65/91/572686591.db2.gz	RCRUSHPYDOHEIQ-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
CC(=O)O[C@H](C=O)[C@@H](C)OC(C)=O	238407493	572686604	/nfs/dbraw/zinc/68/66/04/572686604.db2.gz	DJBAQAJPSNNLRL-SVGQVSJJSA-N	0	0	188.179	0.069	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H](C=C)C(=O)[O-]	301044048	572686624	/nfs/dbraw/zinc/68/66/24/572686624.db2.gz	MAVBMVPAMGFNDZ-NKWVEPMBSA-N	0	0	153.181	0.237	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@H](O)[C@H]1C=C	306529075	572686664	/nfs/dbraw/zinc/68/66/64/572686664.db2.gz	HUEXIMOZFCPRCH-FXQIFTODSA-N	0	0	168.192	0.856	10	30		ACEERN
C#C[C@H](O)[C@H](OC)C(C)C	306576664	572686668	/nfs/dbraw/zinc/68/66/68/572686668.db2.gz	KMTODBQZIXVWEX-JGVFFNPUSA-N	0	0	142.198	0.652	10	30		ACEERN
CCN(C)c1nccnc1/C(N)=N/O	54381167	572686844	/nfs/dbraw/zinc/68/68/44/572686844.db2.gz	AVVSYPHTAFZSAM-UHFFFAOYSA-N	0	0	195.226	0.027	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cnn(C)n1	307683425	572686848	/nfs/dbraw/zinc/68/68/48/572686848.db2.gz	HDLRABPKXHASPQ-MRVPVSSYSA-N	0	0	178.239	0.269	10	30		ACEERN
C#CCOC(=O)c1cncc(O)c1	306547187	572688592	/nfs/dbraw/zinc/68/85/92/572688592.db2.gz	DZJMRUHFDUYBQY-UHFFFAOYSA-N	0	0	177.159	0.577	10	30		ACEERN
C#CCN[C@@H](C#N)c1cncn1CC	85184712	572686990	/nfs/dbraw/zinc/68/69/90/572686990.db2.gz	KBUHXFQCXCLNLF-VIFPVBQESA-N	0	0	188.234	0.690	10	30		ACEERN
C#CC[C@@H](O)Cn1nc(C)cc1C	306590201	572687081	/nfs/dbraw/zinc/68/70/81/572687081.db2.gz	UWSNZFGFJSEZFY-SNVBAGLBSA-N	0	0	178.235	0.884	10	30		ACEERN
C#CCCCC(=O)N(C)C#N	307689870	572687085	/nfs/dbraw/zinc/68/70/85/572687085.db2.gz	NWCMRBGJKRHPNI-UHFFFAOYSA-N	0	0	150.181	0.729	10	30		ACEERN
C=CCNC(=O)Nc1c(N)cnn1C	307608823	572688612	/nfs/dbraw/zinc/68/86/12/572688612.db2.gz	FHGVFIZXWSCEGZ-UHFFFAOYSA-N	0	0	195.226	0.310	10	30		ACEERN
C=C(OC)[C@@H]1O[C@@H](C)CN1C	306591350	572688614	/nfs/dbraw/zinc/68/86/14/572688614.db2.gz	VMGFCKSOVDCOIG-XPUUQOCRSA-N	0	0	157.213	0.823	10	30		ACEERN
C#CCCNC(=O)N[C@H]1CCSC1	306567609	572687302	/nfs/dbraw/zinc/68/73/02/572687302.db2.gz	IDBIYNSLXBVASB-QMMMGPOBSA-N	0	0	198.291	0.814	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H](C=C)C(=O)[O-]	301044047	572687309	/nfs/dbraw/zinc/68/73/09/572687309.db2.gz	MAVBMVPAMGFNDZ-BQBZGAKWSA-N	0	0	153.181	0.237	10	30		ACEERN
C#CC[C@H](NN)[C@H]1C[C@H]1CC	307652449	572687324	/nfs/dbraw/zinc/68/73/24/572687324.db2.gz	JXGHQVLOOFZXFV-VGMNWLOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CCC(CC#C)Nc1nnnn1C	306527233	572688927	/nfs/dbraw/zinc/68/89/27/572688927.db2.gz	WTSCSOPBNUBFEX-UHFFFAOYSA-N	0	0	189.222	0.037	10	30		ACEERN
N#CCCCc1nc(C(N)=O)no1	236162167	572687348	/nfs/dbraw/zinc/68/73/48/572687348.db2.gz	LKMCOMABZIBFAX-UHFFFAOYSA-N	0	0	180.167	0.015	10	30		ACEERN
CO[C@@H]1CCN(C(=O)C2(C#N)CC2)C1	234793208	572687349	/nfs/dbraw/zinc/68/73/49/572687349.db2.gz	SNLAIMLAOQPZFN-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CCCC(=O)OC[C@H](C)O	307871104	572687410	/nfs/dbraw/zinc/68/74/10/572687410.db2.gz	LLMXMJIVCFJGLP-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cnon1	306545377	572687431	/nfs/dbraw/zinc/68/74/31/572687431.db2.gz	DOXITYVYIOQTSZ-YFKPBYRVSA-N	0	0	167.168	0.374	10	30		ACEERN
CNC(=O)ON=CCCC#N	307871363	572687459	/nfs/dbraw/zinc/68/74/59/572687459.db2.gz	VLCGGFLJKNHOOY-UHFFFAOYSA-N	0	0	155.157	0.632	10	30		ACEERN
C=C[C@H]1C[C@@H](O)C[C@H](OC)O1	307621448	572687482	/nfs/dbraw/zinc/68/74/82/572687482.db2.gz	OZSGDCICTJSHCK-GJMOJQLCSA-N	0	0	158.197	0.685	10	30		ACEERN
C#CC(=O)N[C@@H](C)C[C@@H]1CCCO1	306501537	572687486	/nfs/dbraw/zinc/68/74/86/572687486.db2.gz	CNKFMASDZDNAAB-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CC[C@@H]1CC[C@@H](O)[C@@H]2COC(=O)N12	306534218	572687504	/nfs/dbraw/zinc/68/75/04/572687504.db2.gz	DMPKBJZGVJTCKW-HRDYMLBCSA-N	0	0	197.234	0.907	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@@H](O)[C@@H]1O	306536184	572687515	/nfs/dbraw/zinc/68/75/15/572687515.db2.gz	QKNGBZFLIMOBGA-CSMHCCOUSA-N	0	0	172.224	0.462	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@@]1(C)CO	306592966	572687518	/nfs/dbraw/zinc/68/75/18/572687518.db2.gz	RJLUGAXVYPTDEG-CBAPKCEASA-N	0	0	170.208	0.522	10	30		ACEERN
C[C@@H](O)C#Cc1cc[nH]n1	307606265	572687611	/nfs/dbraw/zinc/68/76/11/572687611.db2.gz	AUQVROYSSPUOGJ-ZCFIWIBFSA-N	0	0	136.154	0.142	10	30		ACEERN
C#CCCS(=O)(=O)c1nccn1C	306509350	572687619	/nfs/dbraw/zinc/68/76/19/572687619.db2.gz	BODCDPZICRXFNQ-UHFFFAOYSA-N	0	0	198.247	0.217	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CCN(C)C[C@@H]1C	301020665	572687632	/nfs/dbraw/zinc/68/76/32/572687632.db2.gz	KAXGNYCBQREMQP-IUCAKERBSA-N	0	0	198.266	0.262	10	30		ACEERN
CC#CCn1c(C)c(C)nnc1=O	307684014	572687657	/nfs/dbraw/zinc/68/76/57/572687657.db2.gz	IERQWLIFOOITCM-UHFFFAOYSA-N	0	0	177.207	0.278	10	30		ACEERN
C#CCNc1ccc(F)cc1C(N)=O	306506952	572687718	/nfs/dbraw/zinc/68/77/18/572687718.db2.gz	WNVBLQJGDXEYSX-UHFFFAOYSA-N	0	0	192.193	0.970	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)C(C)C	301021083	572687843	/nfs/dbraw/zinc/68/78/43/572687843.db2.gz	KFKWEFAOGFDGRO-SSDOTTSWSA-N	0	0	157.213	0.966	10	30		ACEERN
C#CCCCC[C@@H](N)C(=O)OC	116431583	572688032	/nfs/dbraw/zinc/68/80/32/572688032.db2.gz	BWEVWSZWXAIBFD-MRVPVSSYSA-N	0	0	169.224	0.680	10	30		ACEERN
C#CCN1CCn2c(C)cnc2C1	306523033	572688041	/nfs/dbraw/zinc/68/80/41/572688041.db2.gz	MYBVFIYKHLMUSM-UHFFFAOYSA-N	0	0	175.235	0.640	10	30		ACEERN
CC#C[C@H](C)[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1C	307688143	572688058	/nfs/dbraw/zinc/68/80/58/572688058.db2.gz	FCEAFPXAFLIUPW-WYCDGMCDSA-N	0	0	184.235	0.360	10	30		ACEERN
C=C[C@@H](C)NN1CCN(C)CC1	235206447	572688154	/nfs/dbraw/zinc/68/81/54/572688154.db2.gz	DYNLIMCCJXKCOW-SECBINFHSA-N	0	0	169.272	0.313	10	30		ACEERN
C=C[C@H](C)N1C(=O)CC[C@H]1CO	306530926	572688272	/nfs/dbraw/zinc/68/82/72/572688272.db2.gz	KDEUOWDVHGIQIU-YUMQZZPRSA-N	0	0	169.224	0.544	10	30		ACEERN
COC(=O)N1CC(C(=O)CC#N)C1	238408116	572688313	/nfs/dbraw/zinc/68/83/13/572688313.db2.gz	OQKQLAKXHGYDPV-UHFFFAOYSA-N	0	0	182.179	0.167	10	30		ACEERN
C=C[C@H]1CCC[C@@H]2[C@H]1C(=O)N(C)[C@H]2O	307671623	572688332	/nfs/dbraw/zinc/68/83/32/572688332.db2.gz	XCLHYRADDDELCR-JXUBOQSCSA-N	0	0	195.262	0.995	10	30		ACEERN
C[C@@H](CC#N)NC(=O)NC1CC1	54457201	572688480	/nfs/dbraw/zinc/68/84/80/572688480.db2.gz	DRQMFGRWIDQCRE-LURJTMIESA-N	0	0	167.212	0.750	10	30		ACEERN
C[C@H](C#N)NC[C@@H](O)C(F)F	235206655	572688523	/nfs/dbraw/zinc/68/85/23/572688523.db2.gz	QOPZTLNIKSKKDT-RFZPGFLSSA-N	0	0	164.155	0.114	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@H]1C(=O)OC	306525947	572688530	/nfs/dbraw/zinc/68/85/30/572688530.db2.gz	SBIICLJDQBMVNA-CSMHCCOUSA-N	0	0	170.208	0.733	10	30		ACEERN
CCn1cncc1[C@H](C#N)NCCO	85184723	572688550	/nfs/dbraw/zinc/68/85/50/572688550.db2.gz	BRVRXIRNDGKMPA-QMMMGPOBSA-N	0	0	194.238	0.050	10	30		ACEERN
C#CCCC(=O)OC[C@@H](C)O	307871103	572688572	/nfs/dbraw/zinc/68/85/72/572688572.db2.gz	LLMXMJIVCFJGLP-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCOC1)C(=O)[O-]	236423604	572688619	/nfs/dbraw/zinc/68/86/19/572688619.db2.gz	JCECDOZLMJJVLG-SSDOTTSWSA-N	0	0	171.196	0.006	10	30		ACEERN
C#C[C@H](NN)C(C)(C)COC	307658753	572688642	/nfs/dbraw/zinc/68/86/42/572688642.db2.gz	SIQBDEXXRLGQIL-ZETCQYMHSA-N	0	0	156.229	0.124	10	30		ACEERN
C#CCN(C)S(=O)(=O)CC=C	307695775	572688661	/nfs/dbraw/zinc/68/86/61/572688661.db2.gz	BZRKGMNGABCAGG-UHFFFAOYSA-N	0	0	173.237	0.067	10	30		ACEERN
C#C[C@H](C)O[C@H](C)[C@H](C)O	307684886	572688695	/nfs/dbraw/zinc/68/86/95/572688695.db2.gz	WTCSTPCFRWZLJJ-BIIVOSGPSA-N	0	0	142.198	0.794	10	30		ACEERN
C=CCON[C@H]1CCO[C@@H]1C	307661469	572688699	/nfs/dbraw/zinc/68/86/99/572688699.db2.gz	VGQFXMKMBLGSBK-SFYZADRCSA-N	0	0	157.213	0.871	10	30		ACEERN
C#Cc1ccc(N)c(CO)c1	307618241	572688709	/nfs/dbraw/zinc/68/87/09/572688709.db2.gz	YQRXDTUEYOGOAT-UHFFFAOYSA-N	0	0	147.177	0.742	10	30		ACEERN
C[C@H](CC#N)NC(=O)NC1CC1	54457202	572688743	/nfs/dbraw/zinc/68/87/43/572688743.db2.gz	DRQMFGRWIDQCRE-ZCFIWIBFSA-N	0	0	167.212	0.750	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCSC1)C(=O)[O-]	236423630	572688753	/nfs/dbraw/zinc/68/87/53/572688753.db2.gz	DOMTZZNTKWDPRC-SSDOTTSWSA-N	0	0	187.264	0.722	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCCOC1)C(=O)[O-]	236423546	572688780	/nfs/dbraw/zinc/68/87/80/572688780.db2.gz	HLEKUMUWNVZSKF-MRVPVSSYSA-N	0	0	185.223	0.396	10	30		ACEERN
C=C[C@@H]([NH2+]C1CCC1)C(=O)[O-]	301044103	572688804	/nfs/dbraw/zinc/68/88/04/572688804.db2.gz	MFHZOFOZSWSKNI-SSDOTTSWSA-N	0	0	155.197	0.768	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCCCO1)C(=O)[O-]	236422905	572688824	/nfs/dbraw/zinc/68/88/24/572688824.db2.gz	GSGSDNJKFZHXED-VIFPVBQESA-N	0	0	199.250	0.786	10	30		ACEERN
C=CCO[C@@H](C=O)[C@@H](C)OC=O	238408764	572688889	/nfs/dbraw/zinc/68/88/89/572688889.db2.gz	XFJKJLOWPQOHET-SFYZADRCSA-N	0	0	172.180	0.318	10	30		ACEERN
C=CCCc1cnn(C)n1	306555050	572688893	/nfs/dbraw/zinc/68/88/93/572688893.db2.gz	LCKZYQQQANHKGY-UHFFFAOYSA-N	0	0	137.186	0.934	10	30		ACEERN
CN(CCC#N)c1ccc(CO)cn1	87718285	572689129	/nfs/dbraw/zinc/68/91/29/572689129.db2.gz	YVWUWNIGGGRNQC-UHFFFAOYSA-N	0	0	191.234	0.924	10	30		ACEERN
C=C(C[NH2+]CCn1ccnc1)C(=O)[O-]	236422872	572689171	/nfs/dbraw/zinc/68/91/71/572689171.db2.gz	VEDDHERHRREWNO-UHFFFAOYSA-N	0	0	195.222	0.114	10	30		ACEERN
C#CCONC[C@@H]1CCSC1	307644928	572689255	/nfs/dbraw/zinc/68/92/55/572689255.db2.gz	WIBXQPOFTOVGEA-QMMMGPOBSA-N	0	0	171.265	0.894	10	30		ACEERN
C#CCCn1nnnc1C	306508678	572689346	/nfs/dbraw/zinc/68/93/46/572689346.db2.gz	IMWOPKYHFDSFCD-UHFFFAOYSA-N	0	0	136.158	0.005	10	30		ACEERN
C=CCC[C@](C)(O)Cc1nnn(C)n1	236159358	572689383	/nfs/dbraw/zinc/68/93/83/572689383.db2.gz	FBBZROZHGDXFOK-VIFPVBQESA-N	0	0	196.254	0.470	10	30		ACEERN
C#CC[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C#C	307624186	572689419	/nfs/dbraw/zinc/68/94/19/572689419.db2.gz	RIONPNVVPDHRHJ-IVZWLZJFSA-N	0	0	194.230	0.524	10	30		ACEERN
CC#CC[C@H](C)[C@H]1O[C@@H]1CO	307657255	572689435	/nfs/dbraw/zinc/68/94/35/572689435.db2.gz	ZYZQNRHLYJWAGP-DJLDLDEBSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CCON[C@H]1CSC[C@H]1C	307614674	572689450	/nfs/dbraw/zinc/68/94/50/572689450.db2.gz	LHFCVEBULYEPSR-SFYZADRCSA-N	0	0	171.265	0.892	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCC[C@H]1O	307684036	572689453	/nfs/dbraw/zinc/68/94/53/572689453.db2.gz	VIDRIASMLRAHFB-DJLDLDEBSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C(C)CN(C)C1COC1	307622296	572689532	/nfs/dbraw/zinc/68/95/32/572689532.db2.gz	GZGSIPVNFJCUJT-UHFFFAOYSA-N	0	0	141.214	0.893	10	30		ACEERN
C#CC(=O)N[C@@H](C)C[C@@H]1CCOC1	306599063	572689547	/nfs/dbraw/zinc/68/95/47/572689547.db2.gz	GYVKMYTXSOYZIS-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C(C[NH2+]Cc1ccncn1)C(=O)[O-]	236423382	572689556	/nfs/dbraw/zinc/68/95/56/572689556.db2.gz	VGOVVHFPCUMNMY-UHFFFAOYSA-N	0	0	193.206	0.207	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCCOC1)C(=O)[O-]	236423078	572689578	/nfs/dbraw/zinc/68/95/78/572689578.db2.gz	VKFUQDTUGJGDST-SECBINFHSA-N	0	0	199.250	0.643	10	30		ACEERN
C=CCON[C@H]1CCC[C@H]1O	307646282	572689672	/nfs/dbraw/zinc/68/96/72/572689672.db2.gz	BFIFVIOCLHPPAJ-JGVFFNPUSA-N	0	0	157.213	0.607	10	30		ACEERN
C=C(C[NH2+][C@H]1CCSC1)C(=O)[O-]	236423810	572689683	/nfs/dbraw/zinc/68/96/83/572689683.db2.gz	DOMTZZNTKWDPRC-ZETCQYMHSA-N	0	0	187.264	0.722	10	30		ACEERN
COc1ncc(C#CCCO)cn1	306593718	572689763	/nfs/dbraw/zinc/68/97/63/572689763.db2.gz	FCNBQVVNXWTKOJ-UHFFFAOYSA-N	0	0	178.191	0.219	10	30		ACEERN
C=C[C@H](C)Sc1nc(=O)[nH]n1C	307672879	572689784	/nfs/dbraw/zinc/68/97/84/572689784.db2.gz	ZGMYBIHFRXMEHD-YFKPBYRVSA-N	0	0	185.252	0.775	10	30		ACEERN
C#C[C@H](C)OC(=O)c1ccon1	307664212	572689801	/nfs/dbraw/zinc/68/98/01/572689801.db2.gz	KEYWHDXDLAVMSB-LURJTMIESA-N	0	0	165.148	0.853	10	30		ACEERN
C#CCNCc1cc2c(cn1)OCO2	307667318	572689841	/nfs/dbraw/zinc/68/98/41/572689841.db2.gz	OQQIKANROCIIBZ-UHFFFAOYSA-N	0	0	190.202	0.533	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCOC1)C(=O)[O-]	236422954	572689845	/nfs/dbraw/zinc/68/98/45/572689845.db2.gz	OCKHOIGMDQJUBE-QMMMGPOBSA-N	0	0	185.223	0.253	10	30		ACEERN
CC#CCN1CCO[C@@H]2C[C@@H]21	306503736	572689859	/nfs/dbraw/zinc/68/98/59/572689859.db2.gz	QFTVAVIYLFFMSI-DTWKUNHWSA-N	0	0	151.209	0.483	10	30		ACEERN
CCN(CCC#N)c1cncc(N)n1	87724897	572689878	/nfs/dbraw/zinc/68/98/78/572689878.db2.gz	NRXBBNPNKVGQKS-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
C=C(C)CON1CCC(=O)CC1=O	307690267	572689897	/nfs/dbraw/zinc/68/98/97/572689897.db2.gz	MFQQOWAPSFGSPE-UHFFFAOYSA-N	0	0	183.207	0.686	10	30		ACEERN
C#C[C@@H](C)Nc1cnn(C)c1[N+](=O)[O-]	307642549	572689987	/nfs/dbraw/zinc/68/99/87/572689987.db2.gz	KFVLXVQHCIHMPA-ZCFIWIBFSA-N	0	0	194.194	0.762	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCOC1)C(=O)[O-]	236423093	572690024	/nfs/dbraw/zinc/69/00/24/572690024.db2.gz	OCKHOIGMDQJUBE-MRVPVSSYSA-N	0	0	185.223	0.253	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCC1(C)C	307608309	572690115	/nfs/dbraw/zinc/69/01/15/572690115.db2.gz	GKVDIXBMATXMRQ-SNVBAGLBSA-N	0	0	181.235	0.853	10	30		ACEERN
C=C(C[NH2+][C@H]1CCOC1)C(=O)[O-]	236423789	572690122	/nfs/dbraw/zinc/69/01/22/572690122.db2.gz	JCECDOZLMJJVLG-ZETCQYMHSA-N	0	0	171.196	0.006	10	30		ACEERN
C#CC(=O)[C@@H]([NH3+])C[C@H](C)CC	307650330	572690125	/nfs/dbraw/zinc/69/01/25/572690125.db2.gz	HMAKTPGYTFQXQC-SFYZADRCSA-N	0	0	153.225	0.952	10	30		ACEERN
C#CCNC(=O)c1cnoc1CC	306573602	572690135	/nfs/dbraw/zinc/69/01/35/572690135.db2.gz	QLQPFXVAUAXFNM-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
C=C(C[NH2+]Cc1cncs1)C(=O)[O-]	236423415	572690223	/nfs/dbraw/zinc/69/02/23/572690223.db2.gz	ITZGIKRKZOCNLO-UHFFFAOYSA-N	0	0	198.247	0.874	10	30		ACEERN
C=CCOC(=O)[C@H]1CCOC1	307622953	572690281	/nfs/dbraw/zinc/69/02/81/572690281.db2.gz	DBCLTTWTHHLJDH-ZETCQYMHSA-N	0	0	156.181	0.752	10	30		ACEERN
C=C(C[NH2+][C@H]1CCCOC1)C(=O)[O-]	236423759	572690406	/nfs/dbraw/zinc/69/04/06/572690406.db2.gz	HLEKUMUWNVZSKF-QMMMGPOBSA-N	0	0	185.223	0.396	10	30		ACEERN
C=C(COC)[C@@H](C)O	307601659	572690558	/nfs/dbraw/zinc/69/05/58/572690558.db2.gz	VFHISFMCEOLBRY-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCCOC1)C(=O)[O-]	236422927	572690641	/nfs/dbraw/zinc/69/06/41/572690641.db2.gz	VKFUQDTUGJGDST-VIFPVBQESA-N	0	0	199.250	0.643	10	30		ACEERN
C=C(C[NH2+]CCn1cccn1)C(=O)[O-]	236422863	572690657	/nfs/dbraw/zinc/69/06/57/572690657.db2.gz	CEHYNKBVOMWLRC-UHFFFAOYSA-N	0	0	195.222	0.114	10	30		ACEERN
C=C(C[NH2+]Cc1cccnn1)C(=O)[O-]	236423372	572690663	/nfs/dbraw/zinc/69/06/63/572690663.db2.gz	OSOFRVKRZSZBRI-UHFFFAOYSA-N	0	0	193.206	0.207	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCCCO1)C(=O)[O-]	236423065	572690722	/nfs/dbraw/zinc/69/07/22/572690722.db2.gz	GSGSDNJKFZHXED-SECBINFHSA-N	0	0	199.250	0.786	10	30		ACEERN
CN1CCN(C2CC2)C[C@H]1CC#N	250372536	572690817	/nfs/dbraw/zinc/69/08/17/572690817.db2.gz	JJIOGYIATRGOML-SNVBAGLBSA-N	0	0	179.267	0.678	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCC[C@H](O)C1	306575331	572690833	/nfs/dbraw/zinc/69/08/33/572690833.db2.gz	SKGGVOAQKWHPRU-BDAKNGLRSA-N	0	0	182.219	0.714	10	30		ACEERN
C#CCC(CC#C)NC(=O)C#C	307685537	572695212	/nfs/dbraw/zinc/69/52/12/572695212.db2.gz	ZCXSNCCLSAORBA-UHFFFAOYSA-N	0	0	159.188	0.151	10	30		ACEERN
CNC(=O)/C=C/N=C(C)OC	307871411	572690883	/nfs/dbraw/zinc/69/08/83/572690883.db2.gz	VRQDKAYZNFAMTB-FJHBTXJBSA-N	0	0	156.185	0.311	10	30		ACEERN
COC1CC(O)([C@]2(C#N)CCOC2)C1	234798660	572691092	/nfs/dbraw/zinc/69/10/92/572691092.db2.gz	AEQVTDKKVIFZHV-KYHHOPLUSA-N	0	0	197.234	0.457	10	30		ACEERN
C#CC[C@H](C)NC(=O)C1(O)CCC1	306509149	572691286	/nfs/dbraw/zinc/69/12/86/572691286.db2.gz	JEPQGDNBXSZGLU-QMMMGPOBSA-N	0	0	181.235	0.429	10	30		ACEERN
C=CC[C@@H](O)C[C@@H](O)CC(C)(C)O	214185833	572691321	/nfs/dbraw/zinc/69/13/21/572691321.db2.gz	JPRXJQDTZFLYKF-RKDXNWHRSA-N	0	0	188.267	0.835	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1O	307684040	572691325	/nfs/dbraw/zinc/69/13/25/572691325.db2.gz	VIDRIASMLRAHFB-YIZRAAEISA-N	0	0	183.251	0.838	10	30		ACEERN
C#CC[C@@]1(CO)CCC(=O)C[C@H]1CO	307699320	572692755	/nfs/dbraw/zinc/69/27/55/572692755.db2.gz	JVKYSSCZPQGQCP-ONGXEEELSA-N	0	0	196.246	0.350	10	30		ACEERN
CC#CCC(=O)[C@@]1(OC)CCOC1	307613226	572691336	/nfs/dbraw/zinc/69/13/36/572691336.db2.gz	MCFKGHBBXLWDLI-SNVBAGLBSA-N	0	0	182.219	0.774	10	30		ACEERN
C[C@H](O)C#Cc1cc[nH]n1	307606259	572691448	/nfs/dbraw/zinc/69/14/48/572691448.db2.gz	AUQVROYSSPUOGJ-LURJTMIESA-N	0	0	136.154	0.142	10	30		ACEERN
C#CC#CC#C[C@@H](O)C(C)C	306510424	572691472	/nfs/dbraw/zinc/69/14/72/572691472.db2.gz	LBCMIQAFGSRNIA-SNVBAGLBSA-N	0	0	146.189	0.643	10	30		ACEERN
C#CCOC(=O)[C@H]1CCC[C@@H](O)C1	306575332	572691699	/nfs/dbraw/zinc/69/16/99/572691699.db2.gz	SKGGVOAQKWHPRU-DTWKUNHWSA-N	0	0	182.219	0.714	10	30		ACEERN
C=C[C@H](CO)Nc1nc(C)co1	306548170	572691768	/nfs/dbraw/zinc/69/17/68/572691768.db2.gz	CMZHFZCGRRLQAJ-SSDOTTSWSA-N	0	0	168.196	0.942	10	30		ACEERN
C#C[C@@H](O)c1ccc(OC)nn1	306507839	572691805	/nfs/dbraw/zinc/69/18/05/572691805.db2.gz	ZJLMLFWTUWCONA-SSDOTTSWSA-N	0	0	164.164	0.152	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@H]1CCC[C@H]1O	306542180	572691810	/nfs/dbraw/zinc/69/18/10/572691810.db2.gz	YUKSXZYZZMFABK-RBXMUDONSA-N	0	0	172.224	0.055	10	30		ACEERN
OCC#Cc1cscn1	307602346	572691931	/nfs/dbraw/zinc/69/19/31/572691931.db2.gz	WQLQRXKKBWCFNS-UHFFFAOYSA-N	0	0	139.179	0.487	10	30		ACEERN
CN(Cc1ccnn1C)C[C@@H]1CO1	689548986	572692019	/nfs/dbraw/zinc/69/20/19/572692019.db2.gz	KXPITRMBCNDSQS-SECBINFHSA-N	0	0	181.239	0.251	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@H](O)[C@H]2CCC[C@H]21	306570738	572692096	/nfs/dbraw/zinc/69/20/96/572692096.db2.gz	NPLWSKWHJFNAEK-SOYHJAILSA-N	0	0	168.236	0.940	10	30		ACEERN
CC#C[C@H](C)[C@@H](O)/C=C/CO	307606637	572692243	/nfs/dbraw/zinc/69/22/43/572692243.db2.gz	AZSPTSUNPPSCQW-AIZLHNLISA-N	0	0	154.209	0.555	10	30		ACEERN
C#CCO[C@@H](C)OCCCO	238410095	572692292	/nfs/dbraw/zinc/69/22/92/572692292.db2.gz	DESKRAIUDSGJEM-MRVPVSSYSA-N	0	0	158.197	0.381	10	30		ACEERN
C#C[C@H](C)NCc1ncc(C)n1C	306527804	572692312	/nfs/dbraw/zinc/69/23/12/572692312.db2.gz	YSUATGHGMWJHBF-QMMMGPOBSA-N	0	0	177.251	0.840	10	30		ACEERN
CC#C[C@@]1(O)C=CCC[C@@H]1O	306575305	572692336	/nfs/dbraw/zinc/69/23/36/572692336.db2.gz	SHMLZTCPLKLILS-DTWKUNHWSA-N	0	0	152.193	0.452	10	30		ACEERN
C#CCCCN1CC[S@@](=O)C[C@H]1C	306538614	572692421	/nfs/dbraw/zinc/69/24/21/572692421.db2.gz	PEFXITXPLLLLKS-ZWNOBZJWSA-N	0	0	199.319	0.853	10	30		ACEERN
C#CC(=O)N[C@]1(CCC)CCOC1	306574621	572692437	/nfs/dbraw/zinc/69/24/37/572692437.db2.gz	RORLPNIKYSLJMK-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCN(CC)[S@](C)=O	306557975	572692449	/nfs/dbraw/zinc/69/24/49/572692449.db2.gz	ONWCEKPAJVFYDQ-VIFPVBQESA-N	0	0	145.227	0.235	10	30		ACEERN
CC#CCNCc1ncc(C)n1C	307686226	572692528	/nfs/dbraw/zinc/69/25/28/572692528.db2.gz	CRISQLYFPYKNLT-UHFFFAOYSA-N	0	0	177.251	0.841	10	30		ACEERN
C=C1CCC[C@H](O)[C@]1(C)O	306569919	572692575	/nfs/dbraw/zinc/69/25/75/572692575.db2.gz	LXNBKDFOVBRJPW-JGVFFNPUSA-N	0	0	142.198	0.838	10	30		ACEERN
C=C(CO)[C@]1(O)C=C(C)CC[C@@H]1O	306526566	572692848	/nfs/dbraw/zinc/69/28/48/572692848.db2.gz	UZGJYNKPOBUOFX-VHSXEESVSA-N	0	0	184.235	0.367	10	30		ACEERN
C#CCON[C@H]1CCC[C@@H]1O	306593466	572692958	/nfs/dbraw/zinc/69/29/58/572692958.db2.gz	DDGIPYNEEOFLAD-YUMQZZPRSA-N	0	0	155.197	0.054	10	30		ACEERN
C#CCNC(C)(C)[C@@](C)(C#N)OC	238410080	572693080	/nfs/dbraw/zinc/69/30/80/572693080.db2.gz	YSXFIRWQDZAEPL-SNVBAGLBSA-N	0	0	180.251	0.916	10	30		ACEERN
C=CC[C@H]1C[C@@](C)(CO)OC1=O	306539063	572693100	/nfs/dbraw/zinc/69/31/00/572693100.db2.gz	PSGVBIQNDRIGDS-CBAPKCEASA-N	0	0	170.208	0.877	10	30		ACEERN
C=C1CO[C@@H]2[C@H](C)O[C@H](O)C[C@H]12	307678637	572693108	/nfs/dbraw/zinc/69/31/08/572693108.db2.gz	LFEYMDDFGUEGKV-UYXSQOIJSA-N	0	0	170.208	0.685	10	30		ACEERN
CO[C@@H]1CCCO[C@@H]1C#CCO	306532344	572693116	/nfs/dbraw/zinc/69/31/16/572693116.db2.gz	LRKBGAMMMLSIEH-RKDXNWHRSA-N	0	0	170.208	0.176	10	30		ACEERN
C[C@H](C=O)NOC(=O)C(C)(C)C	238410155	572693166	/nfs/dbraw/zinc/69/31/66/572693166.db2.gz	DBAZUDTYJUOBAD-ZCFIWIBFSA-N	0	0	173.212	0.668	10	30		ACEERN
C#CCCCN1CC[S@](=O)C[C@@H]1C	306538611	572693294	/nfs/dbraw/zinc/69/32/94/572693294.db2.gz	PEFXITXPLLLLKS-GWCFXTLKSA-N	0	0	199.319	0.853	10	30		ACEERN
C=C(OC)[C@H]1O[C@H](C)CN1C	306591347	572693406	/nfs/dbraw/zinc/69/34/06/572693406.db2.gz	VMGFCKSOVDCOIG-HTRCEHHLSA-N	0	0	157.213	0.823	10	30		ACEERN
C=CCC(=O)Cn1cncn1	307654674	572693750	/nfs/dbraw/zinc/69/37/50/572693750.db2.gz	MZCFIVHRYKGQFQ-UHFFFAOYSA-N	0	0	151.169	0.423	10	30		ACEERN
C[C@@]1([C@H](CO)CC=O)COC(=O)C1	238413679	572694153	/nfs/dbraw/zinc/69/41/53/572694153.db2.gz	ZWENYJLFJCHHHK-CBAPKCEASA-N	0	0	186.207	0.137	10	30		ACEERN
C=C[C@H](C)Sc1n[nH]c(=O)n1C	306551202	572694432	/nfs/dbraw/zinc/69/44/32/572694432.db2.gz	WVHLCDFXMQAEHM-YFKPBYRVSA-N	0	0	185.252	0.775	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@@H](O)[C@@H]1C=C	306529077	572694551	/nfs/dbraw/zinc/69/45/51/572694551.db2.gz	HUEXIMOZFCPRCH-GJMOJQLCSA-N	0	0	168.192	0.856	10	30		ACEERN
C/C=C/C#C[C@@H](O)[C@]1(C)CO1	306575325	572694569	/nfs/dbraw/zinc/69/45/69/572694569.db2.gz	SJQWAACHASDSDR-BKIAHZASSA-N	0	0	152.193	0.716	10	30		ACEERN
C#C[C@](C)(OC)[C@H](O)CC	306594206	572694895	/nfs/dbraw/zinc/69/48/95/572694895.db2.gz	JFRMPSVGUMAPCT-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CF	307608104	572695197	/nfs/dbraw/zinc/69/51/97/572695197.db2.gz	COFITWFFEPBQHW-SSDOTTSWSA-N	0	0	157.188	0.874	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)[C@@H]2COC(=O)N12	307683205	572694977	/nfs/dbraw/zinc/69/49/77/572694977.db2.gz	TZFIFOBBKVSLOR-DSYKOEDSSA-N	0	0	169.180	0.126	10	30		ACEERN
C=C[C@@H](C)C(N)=CC(=O)OC	307693318	572695056	/nfs/dbraw/zinc/69/50/56/572695056.db2.gz	TZNILHNWUBNFPT-LUFONEFESA-N	0	0	155.197	0.824	10	30		ACEERN
C#CC(=O)N[C@H](CC)COC	307608179	572695077	/nfs/dbraw/zinc/69/50/77/572695077.db2.gz	CXEDBIHDDPNDBC-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
CO[C@H]1CCCO[C@H]1C#CCO	306532343	572695085	/nfs/dbraw/zinc/69/50/85/572695085.db2.gz	LRKBGAMMMLSIEH-IUCAKERBSA-N	0	0	170.208	0.176	10	30		ACEERN
C#C[C@H](C)[C@H](O)C(=O)OCC	307649248	572695092	/nfs/dbraw/zinc/69/50/92/572695092.db2.gz	FZEHYTAELPFSHT-BQBZGAKWSA-N	0	0	156.181	0.180	10	30		ACEERN
C=C1[C@H](O)CC[C@](C)(CO)[C@H]1CO	306517922	572695109	/nfs/dbraw/zinc/69/51/09/572695109.db2.gz	CPKVRILJCNKCMX-IVZWLZJFSA-N	0	0	186.251	0.304	10	30		ACEERN
CC(C)(C)OC(=O)[C@H](N)CCS	37737455	572695119	/nfs/dbraw/zinc/69/51/19/572695119.db2.gz	CSQRAQPDBWIKAJ-ZCFIWIBFSA-N	0	0	191.296	0.975	10	30		ACEERN
C#CCO[C@@H]1C=C[C@H](O)[C@H](C)O1	306553618	572695152	/nfs/dbraw/zinc/69/51/52/572695152.db2.gz	FABSNEYQRKLXMN-CIUDSAMLSA-N	0	0	168.192	0.298	10	30		ACEERN
CN(Cc1ccnn1C)C[C@H]1CO1	689548987	572695159	/nfs/dbraw/zinc/69/51/59/572695159.db2.gz	KXPITRMBCNDSQS-VIFPVBQESA-N	0	0	181.239	0.251	10	30		ACEERN
C#CC[C@]1(C)[C@@H](O)CC[C@H]1O	306589544	572695174	/nfs/dbraw/zinc/69/51/74/572695174.db2.gz	OJLODZGFZOLOEU-BRPSZJMVSA-N	0	0	154.209	0.532	10	30		ACEERN
CN[C@H](C#N)CSCCCO	85164189	572695223	/nfs/dbraw/zinc/69/52/23/572695223.db2.gz	UFPMHDHWVURSDX-SSDOTTSWSA-N	0	0	174.269	0.214	10	30		ACEERN
C#CC(=O)N[C@@H](C)C[C@H]1CCCO1	306501534	572695224	/nfs/dbraw/zinc/69/52/24/572695224.db2.gz	CNKFMASDZDNAAB-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C(CO)[C@H](O)[C@H]1COC(C)(C)O1	306535123	572695237	/nfs/dbraw/zinc/69/52/37/572695237.db2.gz	PAFLHEUYHFILCE-SFYZADRCSA-N	0	0	188.223	0.047	10	30		ACEERN
C=C1CCN([C@@H](C[NH3+])C(=O)[O-])CC1	306531490	572695250	/nfs/dbraw/zinc/69/52/50/572695250.db2.gz	AQYBWLFEPDZTDP-QMMMGPOBSA-N	0	0	184.239	0.050	10	30		ACEERN
C#CCCC(=O)OCCF	307611233	572695257	/nfs/dbraw/zinc/69/52/57/572695257.db2.gz	GHEXXDHIPRKDHM-UHFFFAOYSA-N	0	0	144.145	0.913	10	30		ACEERN
C(=NN1CCCC1)c1ncc[nH]1	307871611	572695325	/nfs/dbraw/zinc/69/53/25/572695325.db2.gz	RSBUONKRVKLEEM-UHFFFAOYSA-N	0	0	164.212	0.839	10	30		ACEERN
NC(=S)NN=C1CCCC[C@@H]1O	307872991	572695330	/nfs/dbraw/zinc/69/53/30/572695330.db2.gz	OCYRDVSLZLBHQW-LURJTMIESA-N	0	0	187.268	0.111	10	30		ACEERN
COCCN[C@H](C#N)c1cncn1C	85170440	572695396	/nfs/dbraw/zinc/69/53/96/572695396.db2.gz	DSLIWQZGEIJJJQ-MRVPVSSYSA-N	0	0	194.238	0.221	10	30		ACEERN
C#CCN1CCCn2ncnc21	307685504	572695440	/nfs/dbraw/zinc/69/54/40/572695440.db2.gz	YYHYFLBPKQJMRS-UHFFFAOYSA-N	0	0	162.196	0.121	10	30		ACEERN
C=C(C)CC(=O)N1CC[C@@H](O)C1	306512883	572695460	/nfs/dbraw/zinc/69/54/60/572695460.db2.gz	QZORPPFEKDNXMJ-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
C#C[C@@](O)(CC)[C@H]1CCOC1	307686334	572695702	/nfs/dbraw/zinc/69/57/02/572695702.db2.gz	KAMDVAZGJKZEPA-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
COC(=O)C[C@@H](C)[S@@](=O)CC#N	85161475	572695500	/nfs/dbraw/zinc/69/55/00/572695500.db2.gz	PYFOIVNANKMUFX-SREIQFSDSA-N	0	0	189.236	0.210	10	30		ACEERN
C#C[C@@H](O)CC[C@@H]1CCOC1	307682049	572695508	/nfs/dbraw/zinc/69/55/08/572695508.db2.gz	ZOMCLJFTTATLIN-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCONC(=O)[C@H]1CCOC[C@H]1C	306588372	572696655	/nfs/dbraw/zinc/69/66/55/572696655.db2.gz	NFIZMHNVNPEYAQ-BDAKNGLRSA-N	0	0	197.234	0.340	10	30		ACEERN
C=C[C@H](O)[C@@H](O)[C@@H]1COC(C)(C)O1	306550884	572695632	/nfs/dbraw/zinc/69/56/32/572695632.db2.gz	HTKCHYLLFFSSIC-BIIVOSGPSA-N	0	0	188.223	0.046	10	30		ACEERN
C#CCN1C(=O)CC2(CCC2)C1=O	307626296	572695650	/nfs/dbraw/zinc/69/56/50/572695650.db2.gz	UHEVUEIQGJZFEI-UHFFFAOYSA-N	0	0	177.203	0.549	10	30		ACEERN
C=C[C@H](CO)Nc1ncnc(C)c1F	306507252	572695707	/nfs/dbraw/zinc/69/57/07/572695707.db2.gz	XLUPJSXZXNTTDG-SSDOTTSWSA-N	0	0	197.213	0.883	10	30		ACEERN
C#CC[C@H](O)[C@H]1OC(C)(C)O[C@H]1C#C	307624187	572695709	/nfs/dbraw/zinc/69/57/09/572695709.db2.gz	RIONPNVVPDHRHJ-LPEHRKFASA-N	0	0	194.230	0.524	10	30		ACEERN
COC(=O)[C@@H](C)C[S@](=O)CC#N	85162331	572695766	/nfs/dbraw/zinc/69/57/66/572695766.db2.gz	CTAUOELJELIOAC-QTTZVWFDSA-N	0	0	189.236	0.068	10	30		ACEERN
NC(=S)NN=C1CCCC[C@H]1O	307872995	572695788	/nfs/dbraw/zinc/69/57/88/572695788.db2.gz	OCYRDVSLZLBHQW-ZCFIWIBFSA-N	0	0	187.268	0.111	10	30		ACEERN
C#CCONC(=S)NCCC	307697927	572695789	/nfs/dbraw/zinc/69/57/89/572695789.db2.gz	HJHODHGADHIUAL-UHFFFAOYSA-N	0	0	172.253	0.425	10	30		ACEERN
COC(=O)[C@H](C)C[S@@](=O)CC#N	85162330	572695795	/nfs/dbraw/zinc/69/57/95/572695795.db2.gz	CTAUOELJELIOAC-SREIQFSDSA-N	0	0	189.236	0.068	10	30		ACEERN
Cn1cncc1[C@H](C#N)NCC1CC1	85170370	572695807	/nfs/dbraw/zinc/69/58/07/572695807.db2.gz	ZTVYUFDQJSHPGX-VIFPVBQESA-N	0	0	190.250	0.984	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(N)on1	307607170	572695998	/nfs/dbraw/zinc/69/59/98/572695998.db2.gz	BJUFTSUIQAGUAE-RXMQYKEDSA-N	0	0	181.195	0.561	10	30		ACEERN
C#C[C@@H](O)c1coc(C)n1	307635108	572696035	/nfs/dbraw/zinc/69/60/35/572696035.db2.gz	UOWGMNLDLOALOW-SSDOTTSWSA-N	0	0	137.138	0.650	10	30		ACEERN
COCCNC(=O)C#CC1CCC1	306506533	572696046	/nfs/dbraw/zinc/69/60/46/572696046.db2.gz	GUGIKGBQAFWVOW-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C[C@H](SCCCO)/C(N)=N/O	85163123	572696052	/nfs/dbraw/zinc/69/60/52/572696052.db2.gz	XCAMXKAJUDORAD-YFKPBYRVSA-N	0	0	178.257	0.237	10	30		ACEERN
CC#C[C@@]1(O)CCOC[C@H]1C	306549256	572696076	/nfs/dbraw/zinc/69/60/76/572696076.db2.gz	GWMXVPHXKKMLFS-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C=CC[NH2+][C@@H](C(=O)[O-])c1cncn1C	85170638	572696082	/nfs/dbraw/zinc/69/60/82/572696082.db2.gz	JWUSCPAGRSOKBR-MRVPVSSYSA-N	0	0	195.222	0.321	10	30		ACEERN
N#C[C@@H](N)CCSCCCO	85164191	572696117	/nfs/dbraw/zinc/69/61/17/572696117.db2.gz	JGTZOXMJXCPCGL-ZETCQYMHSA-N	0	0	174.269	0.343	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](C)OC(C)=O	307653033	572696207	/nfs/dbraw/zinc/69/62/07/572696207.db2.gz	KTRRIKJZXZOBSM-POYBYMJQSA-N	0	0	158.197	0.875	10	30		ACEERN
CN[C@@](C)(C#N)CSCCCO	85164185	572696231	/nfs/dbraw/zinc/69/62/31/572696231.db2.gz	LKMOKEHEJAUSKW-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
C[C@]12CC[C@@H]3CC(=O)O[C@H]3[C@H]1O2	253486168	572696287	/nfs/dbraw/zinc/69/62/87/572696287.db2.gz	VDQILHKYMVIXMW-YYNOVJQHSA-N	0	0	168.192	0.869	10	30		ACEERN
CN(CC#N)Cc1ncccn1	54459900	572696302	/nfs/dbraw/zinc/69/63/02/572696302.db2.gz	GIDWRNRUUMHDQG-UHFFFAOYSA-N	0	0	162.196	0.432	10	30		ACEERN
C=C[C@@H](C)[NH2+]C1CN(CC)C1	307676972	572696335	/nfs/dbraw/zinc/69/63/35/572696335.db2.gz	KGZPWMFIWWYGDN-MRVPVSSYSA-N	0	0	154.257	0.855	10	30		ACEERN
C[C@](N)(C#N)CCSCCCO	85164237	572696336	/nfs/dbraw/zinc/69/63/36/572696336.db2.gz	SOHMGRCKPYCVSN-MRVPVSSYSA-N	0	0	188.296	0.733	10	30		ACEERN
CN[C@](C)(C#N)CSCCCO	85164186	572696351	/nfs/dbraw/zinc/69/63/51/572696351.db2.gz	LKMOKEHEJAUSKW-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(OCCO)CS1	235310891	572696381	/nfs/dbraw/zinc/69/63/81/572696381.db2.gz	KCTKGNPBUYLSIF-SFYZADRCSA-N	0	0	187.264	0.783	10	30		ACEERN
C=C(C[NH2+]CCF)C(=O)[O-]	306572278	572696473	/nfs/dbraw/zinc/69/64/73/572696473.db2.gz	AVMCSZWDBHMETE-UHFFFAOYSA-N	0	0	147.149	0.186	10	30		ACEERN
C#C[C@H](O)c1nccn1CCC	307603561	572696536	/nfs/dbraw/zinc/69/65/36/572696536.db2.gz	ZXRGXVWBMVUAGV-QMMMGPOBSA-N	0	0	164.208	0.960	10	30		ACEERN
C[C@@H](O)C#C[C@@H]1CC[C@@H](C)[C@H](CO)O1	306590285	572696549	/nfs/dbraw/zinc/69/65/49/572696549.db2.gz	ABAIACFZINPUDV-ZNSHCXBVSA-N	0	0	198.262	0.547	10	30		ACEERN
N#C[C@H](N)CCSCCCO	85164192	572696567	/nfs/dbraw/zinc/69/65/67/572696567.db2.gz	JGTZOXMJXCPCGL-SSDOTTSWSA-N	0	0	174.269	0.343	10	30		ACEERN
C[C@@]1([C@@H](CO)CC=O)COC(=O)C1	238413340	572696602	/nfs/dbraw/zinc/69/66/02/572696602.db2.gz	ZWENYJLFJCHHHK-APPZFPTMSA-N	0	0	186.207	0.137	10	30		ACEERN
C=C1C(=O)O[C@H](C)[C@H]1C(=O)OC	306551346	572696617	/nfs/dbraw/zinc/69/66/17/572696617.db2.gz	AEADVMQSPGGFCZ-RITPCOANSA-N	0	0	170.164	0.277	10	30		ACEERN
COC(=O)C[C@H](C)[S@](=O)CC#N	85161477	572696619	/nfs/dbraw/zinc/69/66/19/572696619.db2.gz	PYFOIVNANKMUFX-QTTZVWFDSA-N	0	0	189.236	0.210	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CC1	307692072	572696622	/nfs/dbraw/zinc/69/66/22/572696622.db2.gz	QWZCPNMAVSMXDP-ZETCQYMHSA-N	0	0	155.197	0.060	10	30		ACEERN
C#CCOC(=O)/C=C1\CCO[C@@H]1C	306573607	572696624	/nfs/dbraw/zinc/69/66/24/572696624.db2.gz	QMODAGNUSTWKDE-KGOFQHAKSA-N	0	0	180.203	0.898	10	30		ACEERN
C#CC[N@H+](C)C/C=C/C(=O)[O-]	307675292	572696665	/nfs/dbraw/zinc/69/66/65/572696665.db2.gz	FLCPGWHCDOGPHF-SNAWJCMRSA-N	0	0	153.181	0.192	10	30		ACEERN
C#CCOC(=O)NCC(=C)C	307693237	572696738	/nfs/dbraw/zinc/69/67/38/572696738.db2.gz	SUGUNGZNGHPSGZ-UHFFFAOYSA-N	0	0	153.181	0.922	10	30		ACEERN
C[C@@](N)(C#N)CCSCCCO	85164238	572696767	/nfs/dbraw/zinc/69/67/67/572696767.db2.gz	SOHMGRCKPYCVSN-QMMMGPOBSA-N	0	0	188.296	0.733	10	30		ACEERN
COC(=O)C[C@H](C)[S@@](=O)CC#N	85161473	572696776	/nfs/dbraw/zinc/69/67/76/572696776.db2.gz	PYFOIVNANKMUFX-PWCHPLFNSA-N	0	0	189.236	0.210	10	30		ACEERN
C#CCCN(CC)S(C)(=O)=O	307692721	572696783	/nfs/dbraw/zinc/69/67/83/572696783.db2.gz	SCDAFCKSTKBNBG-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
COC(=O)[C@H](C)C[S@](=O)CC#N	85162332	572696828	/nfs/dbraw/zinc/69/68/28/572696828.db2.gz	CTAUOELJELIOAC-INWYIAFRSA-N	0	0	189.236	0.068	10	30		ACEERN
Cc1nnc(C#CCCCO)n1C	307615080	572696844	/nfs/dbraw/zinc/69/68/44/572696844.db2.gz	PLAAPUPSUZPWDA-UHFFFAOYSA-N	0	0	179.223	0.248	10	30		ACEERN
C#CCNC(=S)N(CC)CC	307695462	572696863	/nfs/dbraw/zinc/69/68/63/572696863.db2.gz	BXCUBODJWXLEPI-UHFFFAOYSA-N	0	0	170.281	0.836	10	30		ACEERN
CC#CCN1CC[S@](=O)C(C)(C)C1	307677621	572696879	/nfs/dbraw/zinc/69/68/79/572696879.db2.gz	JDOVQSYYQYGGRJ-ZDUSSCGKSA-N	0	0	199.319	0.853	10	30		ACEERN
C=C(C)[C@H](OC(C)=O)[C@H](C)O	307647978	572696934	/nfs/dbraw/zinc/69/69/34/572696934.db2.gz	DHWVEQFMGYHKQV-XPUUQOCRSA-N	0	0	158.197	0.875	10	30		ACEERN
CN[C@H](C#N)CCSCCCO	85164227	572696940	/nfs/dbraw/zinc/69/69/40/572696940.db2.gz	PSVBZZSHGZBEIQ-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
C[C@@H]1OCC[C@@H]1CNC(=O)CC#N	235310168	572696967	/nfs/dbraw/zinc/69/69/67/572696967.db2.gz	MSQIAUMDELRJJU-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)[C@@H](C)C[S@@](=O)CC#N	85162329	572696988	/nfs/dbraw/zinc/69/69/88/572696988.db2.gz	CTAUOELJELIOAC-PWCHPLFNSA-N	0	0	189.236	0.068	10	30		ACEERN
C#C[C@]1(O)CCN(CCF)C1	307611253	572696999	/nfs/dbraw/zinc/69/69/99/572696999.db2.gz	GJFRAKLIACMCFE-QMMMGPOBSA-N	0	0	157.188	0.026	10	30		ACEERN
CN[C@@H](C#N)CSCCCO	85164190	572697005	/nfs/dbraw/zinc/69/70/05/572697005.db2.gz	UFPMHDHWVURSDX-ZETCQYMHSA-N	0	0	174.269	0.214	10	30		ACEERN
CC#CCN(C)OC	307639797	572697044	/nfs/dbraw/zinc/69/70/44/572697044.db2.gz	GDWQEMSWMZUWDF-UHFFFAOYSA-N	0	0	113.160	0.503	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@@]1(C)CO	306592963	572697117	/nfs/dbraw/zinc/69/71/17/572697117.db2.gz	RJLUGAXVYPTDEG-APPZFPTMSA-N	0	0	170.208	0.522	10	30		ACEERN
COCCN[C@@H](C#N)c1cncn1C	85170443	572697118	/nfs/dbraw/zinc/69/71/18/572697118.db2.gz	DSLIWQZGEIJJJQ-QMMMGPOBSA-N	0	0	194.238	0.221	10	30		ACEERN
C#C[C@@H](C)[C@H](O)C(=O)OCC	307649253	572697121	/nfs/dbraw/zinc/69/71/21/572697121.db2.gz	FZEHYTAELPFSHT-RQJHMYQMSA-N	0	0	156.181	0.180	10	30		ACEERN
C#CCCNC(=O)c1cnc[nH]1	307630593	572697134	/nfs/dbraw/zinc/69/71/34/572697134.db2.gz	YQZONAXCQNRUNH-UHFFFAOYSA-N	0	0	163.180	0.163	10	30		ACEERN
CC#CC(=O)N[C@H](CC)[C@H](O)CC	313078108	572697137	/nfs/dbraw/zinc/69/71/37/572697137.db2.gz	FEXIFVWOSLPXSB-RKDXNWHRSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C(CO)[C@@]1(O)C=C(C)CC[C@@H]1O	306526565	572698939	/nfs/dbraw/zinc/69/89/39/572698939.db2.gz	UZGJYNKPOBUOFX-UWVGGRQHSA-N	0	0	184.235	0.367	10	30		ACEERN
CC#CC(=O)NCCCCF	307665404	572697206	/nfs/dbraw/zinc/69/72/06/572697206.db2.gz	AOQIPGMGINNLRS-UHFFFAOYSA-N	0	0	157.188	0.876	10	30		ACEERN
C[C@@H]1OCC(=O)[C@H]1CCCC=O	238409515	572697219	/nfs/dbraw/zinc/69/72/19/572697219.db2.gz	YWQNWOHVLHSVAY-YUMQZZPRSA-N	0	0	170.208	0.960	10	30		ACEERN
C[C@@H](C/C(N)=N/O)SCCCO	85163096	572697222	/nfs/dbraw/zinc/69/72/22/572697222.db2.gz	GVDCWUAXXIRAFV-LURJTMIESA-N	0	0	192.284	0.627	10	30		ACEERN
C[C@@H]1OCC(=O)[C@@H]1CCCC=O	238409444	572697232	/nfs/dbraw/zinc/69/72/32/572697232.db2.gz	YWQNWOHVLHSVAY-JGVFFNPUSA-N	0	0	170.208	0.960	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](C)CC	301048680	572697254	/nfs/dbraw/zinc/69/72/54/572697254.db2.gz	QRYQHJBHLZTOOI-LURJTMIESA-N	0	0	143.186	0.577	10	30		ACEERN
C=CCO[C@H](C)n1ccc(=O)[nH]c1=O	238409721	572697279	/nfs/dbraw/zinc/69/72/79/572697279.db2.gz	TTWKZKCDGDVUSP-SSDOTTSWSA-N	0	0	196.206	0.258	10	30		ACEERN
C=CCN[C@H](C#N)c1cncn1C	85170428	572697311	/nfs/dbraw/zinc/69/73/11/572697311.db2.gz	PHCISYUSQLRBCY-MRVPVSSYSA-N	0	0	176.223	0.760	10	30		ACEERN
C=C(C)C[C@H](O)c1cn(C)nn1	307651038	572697361	/nfs/dbraw/zinc/69/73/61/572697361.db2.gz	REYWTPZHCPFDSG-QMMMGPOBSA-N	0	0	167.212	0.815	10	30		ACEERN
C#CC(=O)N1C[C@H]2C[C@H](O)CC[C@H]2C1	306591858	572697367	/nfs/dbraw/zinc/69/73/67/572697367.db2.gz	VXFFENYXUIWXFG-IVZWLZJFSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CC(=O)N1C[C@H]2CCC[C@H]21	306529342	572697449	/nfs/dbraw/zinc/69/74/49/572697449.db2.gz	FVHNNWGEXSJIGF-HTQZYQBOSA-N	0	0	149.193	0.631	10	30		ACEERN
COC(=O)[C@H](C)[C@H](OC)[C@@H](C)C=O	238409233	572697481	/nfs/dbraw/zinc/69/74/81/572697481.db2.gz	WVWIEQCUJQFVCA-XLPZGREQSA-N	0	0	188.223	0.646	10	30		ACEERN
C=C1CCN(C(=O)C(=O)OCC)C1	688700811	572697486	/nfs/dbraw/zinc/69/74/86/572697486.db2.gz	OMLZBWSOYMIMSH-UHFFFAOYSA-N	0	0	183.207	0.338	10	30		ACEERN
C#C[C@@H]1CCC[C@@H]1OC=O	306597334	572697502	/nfs/dbraw/zinc/69/75/02/572697502.db2.gz	ZNRFHZUUQWQDPC-SFYZADRCSA-N	0	0	138.166	0.961	10	30		ACEERN
C[C@]12CC[C@@H]3CC(=O)O[C@@H]3[C@H]1O2	253486167	572697524	/nfs/dbraw/zinc/69/75/24/572697524.db2.gz	VDQILHKYMVIXMW-JYFAAPFMSA-N	0	0	168.192	0.869	10	30		ACEERN
C=C1CCC[C@@H](O)[C@@]1(C)O	306569920	572697540	/nfs/dbraw/zinc/69/75/40/572697540.db2.gz	LXNBKDFOVBRJPW-SFYZADRCSA-N	0	0	142.198	0.838	10	30		ACEERN
C[C@@H]1OCC[C@@H]1SC[C@@H](N)C#N	235310278	572697550	/nfs/dbraw/zinc/69/75/50/572697550.db2.gz	UMENHIZEEBVZDS-FXQIFTODSA-N	0	0	186.280	0.748	10	30		ACEERN
C=C1CCN([C@H](C[NH3+])C(=O)[O-])CC1	306531489	572697566	/nfs/dbraw/zinc/69/75/66/572697566.db2.gz	AQYBWLFEPDZTDP-MRVPVSSYSA-N	0	0	184.239	0.050	10	30		ACEERN
N#Cc1ccccc1Cn1cnc(N)n1	37730061	572697570	/nfs/dbraw/zinc/69/75/70/572697570.db2.gz	COBDZTPXZCLHKW-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C#CCOC(=O)c1ncsc1NC	307630728	572697574	/nfs/dbraw/zinc/69/75/74/572697574.db2.gz	OBTJRCZICVGFHR-UHFFFAOYSA-N	0	0	196.231	0.975	10	30		ACEERN
CCN[C@H](C#N)CSCCCO	85164147	572697592	/nfs/dbraw/zinc/69/75/92/572697592.db2.gz	CGLNXWPVNAWFTD-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
CC[C@H](SCCCO)/C(N)=N/O	85163125	572697617	/nfs/dbraw/zinc/69/76/17/572697617.db2.gz	XVJZVQHAMQGFTO-LURJTMIESA-N	0	0	192.284	0.627	10	30		ACEERN
C[C@@H](CSCCCO)/C(N)=N/O	85163098	572697619	/nfs/dbraw/zinc/69/76/19/572697619.db2.gz	NJMHSDSTHVSMQM-LURJTMIESA-N	0	0	192.284	0.485	10	30		ACEERN
CCN(CCC#N)c1cnc(N)cn1	87733689	572697624	/nfs/dbraw/zinc/69/76/24/572697624.db2.gz	NANYAWREUAXRSP-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
C=CC[C@@H]1C[C@](C)(CO)OC1=O	306539065	572697627	/nfs/dbraw/zinc/69/76/27/572697627.db2.gz	PSGVBIQNDRIGDS-VXNVDRBHSA-N	0	0	170.208	0.877	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC(C)(C)OC[C@H]1O	306528412	572697658	/nfs/dbraw/zinc/69/76/58/572697658.db2.gz	DTQNKJSJCSXPHX-RNJXMRFFSA-N	0	0	188.223	0.046	10	30		ACEERN
C#C[C@@](C)(OC)[C@@H](O)CC	307613066	572697687	/nfs/dbraw/zinc/69/76/87/572697687.db2.gz	JFRMPSVGUMAPCT-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CCONC(=O)CC(C)C	307665722	572697696	/nfs/dbraw/zinc/69/76/96/572697696.db2.gz	BOKSSIWITXGAFM-UHFFFAOYSA-N	0	0	155.197	0.714	10	30		ACEERN
C#CC[C@H](C)C[C@@H]1O[C@@H]1CO	307655256	572697715	/nfs/dbraw/zinc/69/77/15/572697715.db2.gz	OBCDEPQAQFETFB-XHNCKOQMSA-N	0	0	154.209	0.796	10	30		ACEERN
C=CCCC1(C(=O)[O-])C[NH2+]C1	307646289	572697727	/nfs/dbraw/zinc/69/77/27/572697727.db2.gz	BFTPYILNGZCUQQ-UHFFFAOYSA-N	0	0	155.197	0.627	10	30		ACEERN
C=CC[C@H]1C[C@](C)(CO)OC1=O	306539064	572697728	/nfs/dbraw/zinc/69/77/28/572697728.db2.gz	PSGVBIQNDRIGDS-IONNQARKSA-N	0	0	170.208	0.877	10	30		ACEERN
CCN[C@@H](C#N)CSCCCO	85164148	572697786	/nfs/dbraw/zinc/69/77/86/572697786.db2.gz	CGLNXWPVNAWFTD-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCOC[C@H]1C	306588375	572697828	/nfs/dbraw/zinc/69/78/28/572697828.db2.gz	NFIZMHNVNPEYAQ-RKDXNWHRSA-N	0	0	197.234	0.340	10	30		ACEERN
CC[C@@H](SCCCO)/C(N)=N/O	85163126	572697906	/nfs/dbraw/zinc/69/79/06/572697906.db2.gz	XVJZVQHAMQGFTO-ZCFIWIBFSA-N	0	0	192.284	0.627	10	30		ACEERN
CN[C@@H](C#N)CCSCCCO	85164228	572697918	/nfs/dbraw/zinc/69/79/18/572697918.db2.gz	PSVBZZSHGZBEIQ-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
C=CCNC(=O)CSCCCO	85163328	572697923	/nfs/dbraw/zinc/69/79/23/572697923.db2.gz	GPVMXIOATMOHTG-UHFFFAOYSA-N	0	0	189.280	0.404	10	30		ACEERN
C=C[C@H](C)OC(=O)C1COC1	307624654	572697948	/nfs/dbraw/zinc/69/79/48/572697948.db2.gz	OBVVPLMFVKGIBV-LURJTMIESA-N	0	0	156.181	0.751	10	30		ACEERN
C[C@H](CSCCCO)/C(N)=N/O	85163099	572698009	/nfs/dbraw/zinc/69/80/09/572698009.db2.gz	NJMHSDSTHVSMQM-ZCFIWIBFSA-N	0	0	192.284	0.485	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1ccon1	307664213	572698046	/nfs/dbraw/zinc/69/80/46/572698046.db2.gz	KEYWHDXDLAVMSB-ZCFIWIBFSA-N	0	0	165.148	0.853	10	30		ACEERN
C=C[C@H](C)ONC[C@H](C)O	306579233	572698060	/nfs/dbraw/zinc/69/80/60/572698060.db2.gz	MTRZZWCEJZFSKW-BQBZGAKWSA-N	0	0	145.202	0.463	10	30		ACEERN
C=CCN[C@@H](C#N)c1cncn1C	85170431	572698117	/nfs/dbraw/zinc/69/81/17/572698117.db2.gz	PHCISYUSQLRBCY-QMMMGPOBSA-N	0	0	176.223	0.760	10	30		ACEERN
NC(=O)N/C=C1\CCCCC1=O	307872154	572698121	/nfs/dbraw/zinc/69/81/21/572698121.db2.gz	JIKBIRABBLGWDE-AATRIKPKSA-N	0	0	168.196	0.682	10	30		ACEERN
C#CCNC(=O)Cn1ccc(Cl)n1	306589547	572698126	/nfs/dbraw/zinc/69/81/26/572698126.db2.gz	OJVJWFOVUMJZAX-UHFFFAOYSA-N	0	0	197.625	0.286	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CC[C@H]2[C@@H]1O	307605766	572698229	/nfs/dbraw/zinc/69/82/29/572698229.db2.gz	ZFPDQZUYELKXEE-HLTSFMKQSA-N	0	0	179.219	0.197	10	30		ACEERN
C#C[C@@H](O)CC1(COC)CC1	307646092	572698309	/nfs/dbraw/zinc/69/83/09/572698309.db2.gz	BAPWAADXDJKRHG-MRVPVSSYSA-N	0	0	154.209	0.797	10	30		ACEERN
C=C1C[C@]12C[C@@H]2CO	196530657	572698346	/nfs/dbraw/zinc/69/83/46/572698346.db2.gz	CNTUITHGMNLOOZ-RQJHMYQMSA-N	0	0	110.156	0.945	10	30		ACEERN
C[C@@](N)(C#N)CSCCCO	85164200	572698839	/nfs/dbraw/zinc/69/88/39/572698839.db2.gz	LWZRQVFDUVKVBS-SSDOTTSWSA-N	0	0	174.269	0.343	10	30		ACEERN
N/C(CCCSCCCO)=N/O	85163102	572698381	/nfs/dbraw/zinc/69/83/81/572698381.db2.gz	HLXASKIUTOERFD-UHFFFAOYSA-N	0	0	192.284	0.629	10	30		ACEERN
C[C@H]1C(=O)C=CN2C(=O)CC[C@@H]12	207887374	572698388	/nfs/dbraw/zinc/69/83/88/572698388.db2.gz	COPFDHRDJLZUJD-RQJHMYQMSA-N	0	0	165.192	0.710	10	30		ACEERN
COC(=O)c1ncccc1C#CCO	306535421	572698397	/nfs/dbraw/zinc/69/83/97/572698397.db2.gz	GBAYTFXDXIGLOK-UHFFFAOYSA-N	0	0	191.186	0.212	10	30		ACEERN
C[C@H](C/C(N)=N/O)SCCCO	85163097	572698456	/nfs/dbraw/zinc/69/84/56/572698456.db2.gz	GVDCWUAXXIRAFV-ZCFIWIBFSA-N	0	0	192.284	0.627	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@@H](O)[C@H]1O	306536194	572698458	/nfs/dbraw/zinc/69/84/58/572698458.db2.gz	QKNGBZFLIMOBGA-GJMOJQLCSA-N	0	0	172.224	0.462	10	30		ACEERN
C#CCONc1ccn(C)c(=O)c1	306556087	572698463	/nfs/dbraw/zinc/69/84/63/572698463.db2.gz	GDBBGAJCHOHKSG-UHFFFAOYSA-N	0	0	178.191	0.362	10	30		ACEERN
C#CC[C@H](CCCO)[C@@H](C)O	238409757	572698469	/nfs/dbraw/zinc/69/84/69/572698469.db2.gz	JYVQVXQRZSPOSK-RKDXNWHRSA-N	0	0	156.225	0.779	10	30		ACEERN
CCCN[C@@H](C#N)c1cncn1C	85170262	572698481	/nfs/dbraw/zinc/69/84/81/572698481.db2.gz	SRASGITYNTYXFV-QMMMGPOBSA-N	0	0	178.239	0.984	10	30		ACEERN
C=C[C@@H](CO)Nc1nc(C)co1	306548172	572698490	/nfs/dbraw/zinc/69/84/90/572698490.db2.gz	CMZHFZCGRRLQAJ-ZETCQYMHSA-N	0	0	168.196	0.942	10	30		ACEERN
C#CC(=O)Nc1cc(CC)on1	306507859	572698518	/nfs/dbraw/zinc/69/85/18/572698518.db2.gz	ZLHRHZIHJAVYPU-UHFFFAOYSA-N	0	0	164.164	0.809	10	30		ACEERN
CCCNC(=O)NCCC#N	48777429	572698525	/nfs/dbraw/zinc/69/85/25/572698525.db2.gz	FXPWSPSEIWWFTA-UHFFFAOYSA-N	0	0	155.201	0.609	10	30		ACEERN
C=CCO[C@H](C=O)[C@@H](C)OC=O	238408929	572698536	/nfs/dbraw/zinc/69/85/36/572698536.db2.gz	XFJKJLOWPQOHET-HTQZYQBOSA-N	0	0	172.180	0.318	10	30		ACEERN
CO[C@H]([C@@H](C)O)[C@@](C)(CC=O)OC	238409547	572698542	/nfs/dbraw/zinc/69/85/42/572698542.db2.gz	GPGYJMAFIMXINW-IWSPIJDZSA-N	0	0	190.239	0.376	10	30		ACEERN
C=C[C@@H](C)NN1CCOCC1	235207351	572698548	/nfs/dbraw/zinc/69/85/48/572698548.db2.gz	GKXXQNCFMLYWNY-MRVPVSSYSA-N	0	0	156.229	0.398	10	30		ACEERN
C=C1CCC[C@@H](O)[C@]1(C)O	306569918	572698575	/nfs/dbraw/zinc/69/85/75/572698575.db2.gz	LXNBKDFOVBRJPW-HTQZYQBOSA-N	0	0	142.198	0.838	10	30		ACEERN
COC(=O)C[C@@H](C)[S@](=O)CC#N	85161479	572698581	/nfs/dbraw/zinc/69/85/81/572698581.db2.gz	PYFOIVNANKMUFX-INWYIAFRSA-N	0	0	189.236	0.210	10	30		ACEERN
C#CCOC(=O)/C=C1\CCO[C@H]1C	306573606	572698582	/nfs/dbraw/zinc/69/85/82/572698582.db2.gz	QMODAGNUSTWKDE-INTFFVIUSA-N	0	0	180.203	0.898	10	30		ACEERN
CC[C@@H](C=O)/C=C/C(=O)OC	307871907	572698601	/nfs/dbraw/zinc/69/86/01/572698601.db2.gz	XGYXSPGXBZXBRM-SMMXGFFBSA-N	0	0	156.181	0.941	10	30		ACEERN
C=CC[NH2+][C@H](C(=O)[O-])c1cncn1C	85170635	572698625	/nfs/dbraw/zinc/69/86/25/572698625.db2.gz	JWUSCPAGRSOKBR-QMMMGPOBSA-N	0	0	195.222	0.321	10	30		ACEERN
Cn1cncc1[C@@H](C#N)NCC1CC1	85170368	572698656	/nfs/dbraw/zinc/69/86/56/572698656.db2.gz	ZTVYUFDQJSHPGX-SECBINFHSA-N	0	0	190.250	0.984	10	30		ACEERN
C[C@H]1C(=O)C=CN2C(=O)CC[C@H]12	207887422	572698659	/nfs/dbraw/zinc/69/86/59/572698659.db2.gz	COPFDHRDJLZUJD-RNFRBKRXSA-N	0	0	165.192	0.710	10	30		ACEERN
CC(C)(C#N)CCOCCO	307872359	572698660	/nfs/dbraw/zinc/69/86/60/572698660.db2.gz	KTFFSEKHOLKROB-UHFFFAOYSA-N	0	0	157.213	0.935	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCCC[C@H]1[NH3+]	307623027	572698665	/nfs/dbraw/zinc/69/86/65/572698665.db2.gz	DKGFIUWCSLNMHM-RKDXNWHRSA-N	0	0	196.250	0.185	10	30		ACEERN
N/C(CCSCCCO)=N/O	85163120	572698668	/nfs/dbraw/zinc/69/86/68/572698668.db2.gz	QVGNSLAKVOMUPI-UHFFFAOYSA-N	0	0	178.257	0.239	10	30		ACEERN
C[C@@H](SCCCO)/C(N)=N/O	85163124	572698677	/nfs/dbraw/zinc/69/86/77/572698677.db2.gz	XCAMXKAJUDORAD-RXMQYKEDSA-N	0	0	178.257	0.237	10	30		ACEERN
C#C[C@H](O)c1cncnc1C	307690553	572698682	/nfs/dbraw/zinc/69/86/82/572698682.db2.gz	MUSPUCGHPMFLMV-QMMMGPOBSA-N	0	0	148.165	0.452	10	30		ACEERN
Cn1cncc1CNCCC#N	85167977	572698693	/nfs/dbraw/zinc/69/86/93/572698693.db2.gz	HBCTWFLCZZIBOU-UHFFFAOYSA-N	0	0	164.212	0.423	10	30		ACEERN
CCCN[C@H](C#N)c1cncn1C	85170264	572698729	/nfs/dbraw/zinc/69/87/29/572698729.db2.gz	SRASGITYNTYXFV-MRVPVSSYSA-N	0	0	178.239	0.984	10	30		ACEERN
C[C@](N)(C#N)CSCCCO	85164199	572698752	/nfs/dbraw/zinc/69/87/52/572698752.db2.gz	LWZRQVFDUVKVBS-ZETCQYMHSA-N	0	0	174.269	0.343	10	30		ACEERN
C=C(C)CNN=C(C)CCO	307872124	572698861	/nfs/dbraw/zinc/69/88/61/572698861.db2.gz	LYMLHMNVASLZRN-UHFFFAOYSA-N	0	0	156.229	0.910	10	30		ACEERN
C=C[C@@H]1[C@@H](O)CCCN1C(C)=O	306538557	572698863	/nfs/dbraw/zinc/69/88/63/572698863.db2.gz	SZGQKXQFRZMUIM-BDAKNGLRSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@H](C)Sc1n[nH]c(=O)n1C	306551194	572698867	/nfs/dbraw/zinc/69/88/67/572698867.db2.gz	WVHLCDFXMQAEHM-RXMQYKEDSA-N	0	0	185.252	0.775	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1nnsc1N	306516710	572698892	/nfs/dbraw/zinc/69/88/92/572698892.db2.gz	YTSNCTWVYOGCMZ-SCSAIBSYSA-N	0	0	198.251	0.425	10	30		ACEERN
C#CC(=O)N1CCOCC2(CC2)C1	306579475	572698951	/nfs/dbraw/zinc/69/89/51/572698951.db2.gz	XGFWIAAWYPPAQC-UHFFFAOYSA-N	0	0	179.219	0.259	10	30		ACEERN
C#CCNO[C@@H](C)C=C	306595236	572698969	/nfs/dbraw/zinc/69/89/69/572698969.db2.gz	XSRRNMJOVUWHBE-ZETCQYMHSA-N	0	0	125.171	0.715	10	30		ACEERN
CC[C@H](C=O)/C=C/C(=O)OC	307871902	572699029	/nfs/dbraw/zinc/69/90/29/572699029.db2.gz	XGYXSPGXBZXBRM-KPJROHGDSA-N	0	0	156.181	0.941	10	30		ACEERN
C#CC[C@]1(OC(N)=O)CC[C@H](O)CC1	306561291	572699037	/nfs/dbraw/zinc/69/90/37/572699037.db2.gz	SPMJQGHSHQUDBQ-CZMCAQCFSA-N	0	0	197.234	0.779	10	30		ACEERN
C=C[C@H](O)[C@H]1[C@H]2CCC[C@@H]2[C@H]1O	306570737	572699125	/nfs/dbraw/zinc/69/91/25/572699125.db2.gz	NPLWSKWHJFNAEK-RXKWGBCNSA-N	0	0	168.236	0.940	10	30		ACEERN
C#CCN(CC)[S@@](C)=O	306557974	572699224	/nfs/dbraw/zinc/69/92/24/572699224.db2.gz	ONWCEKPAJVFYDQ-SECBINFHSA-N	0	0	145.227	0.235	10	30		ACEERN
C[C@H](C#C[C@@H](C)OCC=O)OCC=O	238409762	572699281	/nfs/dbraw/zinc/69/92/81/572699281.db2.gz	MIYYIWDUPAWGQK-NXEZZACHSA-N	0	0	198.218	0.198	10	30		ACEERN
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C#CCOc1ccc(C)[n+]([O-])c1	306530817	572699459	/nfs/dbraw/zinc/69/94/59/572699459.db2.gz	HPISTNUSXLEVOB-UHFFFAOYSA-N	0	0	163.176	0.640	10	30		ACEERN
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CC#CN1CCOC[C@@H]1C(=O)OCC	307672909	572699530	/nfs/dbraw/zinc/69/95/30/572699530.db2.gz	ZLORAFLYXRLRAF-SECBINFHSA-N	0	0	197.234	0.231	10	30		ACEERN
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C#CC[C@@H](C)NC(=O)c1ccncn1	307620012	572699899	/nfs/dbraw/zinc/69/98/99/572699899.db2.gz	AMNAVZWMYJCQGU-MRVPVSSYSA-N	0	0	189.218	0.618	10	30		ACEERN
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C#CCONC(=O)[C@H]1CCCC[C@@H]1[NH3+]	307623026	572699984	/nfs/dbraw/zinc/69/99/84/572699984.db2.gz	DKGFIUWCSLNMHM-IUCAKERBSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C)[C@H]1C	307658299	572700408	/nfs/dbraw/zinc/70/04/08/572700408.db2.gz	DBSXYFHWLDIEPW-SFYZADRCSA-N	0	0	167.208	0.255	10	30		ACEERN
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C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1C	306519604	572700209	/nfs/dbraw/zinc/70/02/09/572700209.db2.gz	DCQKFQJRIORDOD-FXQIFTODSA-N	0	0	169.224	0.871	10	30		ACEERN
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COC1=C[C@@H](OC(C)=O)CC1=O	196861578	572700639	/nfs/dbraw/zinc/70/06/39/572700639.db2.gz	CADSASANRMNTMC-LURJTMIESA-N	0	0	170.164	0.421	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1ccncn1	307620016	572700649	/nfs/dbraw/zinc/70/06/49/572700649.db2.gz	AMNAVZWMYJCQGU-QMMMGPOBSA-N	0	0	189.218	0.618	10	30		ACEERN
C[C@@H](S)CSC[C@@H]([NH3+])C(=O)[O-]	238420361	572700683	/nfs/dbraw/zinc/70/06/83/572700683.db2.gz	OJPCKINPJIEBJN-RFZPGFLSSA-N	0	0	195.309	0.450	10	30		ACEERN
COC1=C[C@H](OC(C)=O)CC1=O	196861566	572700822	/nfs/dbraw/zinc/70/08/22/572700822.db2.gz	CADSASANRMNTMC-ZCFIWIBFSA-N	0	0	170.164	0.421	10	30		ACEERN
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C#CCONC(=O)[C@@H]1CCCC[C@@H]1[NH3+]	307623023	572701043	/nfs/dbraw/zinc/70/10/43/572701043.db2.gz	DKGFIUWCSLNMHM-BDAKNGLRSA-N	0	0	196.250	0.185	10	30		ACEERN
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CC[C@@H](C#N)NCCc1cnn(C)c1	87766353	572701097	/nfs/dbraw/zinc/70/10/97/572701097.db2.gz	YURUPXINAQIXBI-JTQLQIEISA-N	0	0	192.266	0.854	10	30		ACEERN
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CC[C@H](C#N)NCCc1ncn(C)n1	87766002	572701115	/nfs/dbraw/zinc/70/11/15/572701115.db2.gz	OGUKJZXIWUKRDP-MRVPVSSYSA-N	0	0	193.254	0.249	10	30		ACEERN
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C#CCONC(=O)[C@H]1CCCC[C@H]1[NH3+]	307623024	572701392	/nfs/dbraw/zinc/70/13/92/572701392.db2.gz	DKGFIUWCSLNMHM-DTWKUNHWSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CCC1(C)[C@@H](O)CC[C@@H]1O	306589546	572701470	/nfs/dbraw/zinc/70/14/70/572701470.db2.gz	OJLODZGFZOLOEU-YUMQZZPRSA-N	0	0	154.209	0.532	10	30		ACEERN
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CCn1cncc1CNCCC#N	85183061	572701524	/nfs/dbraw/zinc/70/15/24/572701524.db2.gz	RDWNVIGFNXGSAB-UHFFFAOYSA-N	0	0	178.239	0.906	10	30		ACEERN
CC(C)(O)[C@@]12[C@H]3C(=O)C=C[C@@H]1[C@H]32	196861525	572701577	/nfs/dbraw/zinc/70/15/77/572701577.db2.gz	IYSRZJVOTXOWPN-RWDUTDNCSA-N	0	0	164.204	0.758	10	30		ACEERN
C[C@H](C#N)CNCCc1ncn(C)n1	87766199	572701624	/nfs/dbraw/zinc/70/16/24/572701624.db2.gz	KMGDEHVEQJUJSH-MRVPVSSYSA-N	0	0	193.254	0.107	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@H](O)[C@@H]1C=C	306529074	572701732	/nfs/dbraw/zinc/70/17/32/572701732.db2.gz	HUEXIMOZFCPRCH-CSMHCCOUSA-N	0	0	168.192	0.856	10	30		ACEERN
CC(C)=NOCOC(=O)[C@@H](C)O	238419168	572701746	/nfs/dbraw/zinc/70/17/46/572701746.db2.gz	GOHAKQOQYJWNPY-ZCFIWIBFSA-N	0	0	175.184	0.280	10	30		ACEERN
C[C@@H](O)C(C)(C)[C@H](O)C(C)(C)C=O	238421028	572701818	/nfs/dbraw/zinc/70/18/18/572701818.db2.gz	APWGKPOFGJAMSK-HTQZYQBOSA-N	0	0	188.267	0.979	10	30		ACEERN
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C[C@@H](C#N)CNCCc1ncn(C)n1	87766201	572702102	/nfs/dbraw/zinc/70/21/02/572702102.db2.gz	KMGDEHVEQJUJSH-QMMMGPOBSA-N	0	0	193.254	0.107	10	30		ACEERN
N#Cc1cnc([C@@H]2CCCO2)nc1N	83715433	572702222	/nfs/dbraw/zinc/70/22/22/572702222.db2.gz	AGRMOXQFZAKQQB-ZETCQYMHSA-N	0	0	190.206	0.782	10	30		ACEERN
CC[C@@H](C#N)NCCc1ncn(C)n1	87766000	572702422	/nfs/dbraw/zinc/70/24/22/572702422.db2.gz	OGUKJZXIWUKRDP-QMMMGPOBSA-N	0	0	193.254	0.249	10	30		ACEERN
C[C@@H](C#N)CNCNC[C@@H](C)C#N	238422882	572702453	/nfs/dbraw/zinc/70/24/53/572702453.db2.gz	PPDFXWFJEMGEDJ-IUCAKERBSA-N	0	0	180.255	0.442	10	30		ACEERN
C[C@@H](C=O)NOC(=O)C(C)(C)C	238428995	572702637	/nfs/dbraw/zinc/70/26/37/572702637.db2.gz	DBAZUDTYJUOBAD-LURJTMIESA-N	0	0	173.212	0.668	10	30		ACEERN
CC(C)C[C@@](C)(O)CNCC#N	85230308	572702882	/nfs/dbraw/zinc/70/28/82/572702882.db2.gz	LMRCDYCLBSERFT-SECBINFHSA-N	0	0	170.256	0.897	10	30		ACEERN
C[C@]1(CCO)CC=CC1=O	196537177	572703057	/nfs/dbraw/zinc/70/30/57/572703057.db2.gz	XLSXAWWFBUIJIR-MRVPVSSYSA-N	0	0	140.182	0.904	10	30		ACEERN
C=C1[C@@H](CO)C12CC2	196530646	572703153	/nfs/dbraw/zinc/70/31/53/572703153.db2.gz	FQQDDJMJCNCSKW-ZCFIWIBFSA-N	0	0	110.156	0.945	10	30		ACEERN
CC#CC[C@H](C)[C@H]1OC(=O)N(C)[C@@H]1O	306668509	572703237	/nfs/dbraw/zinc/70/32/37/572703237.db2.gz	KHMLZBJQKBTERR-DJLDLDEBSA-N	0	0	197.234	0.805	10	30		ACEERN
C#CCN(CC#C)C(=O)C(F)F	308097035	572703252	/nfs/dbraw/zinc/70/32/52/572703252.db2.gz	ZUKVVRRIKRXPQD-UHFFFAOYSA-N	0	0	171.146	0.347	10	30		ACEERN
C#C[C@@H](O)[C@H](O)c1ccccc1	196534992	572703509	/nfs/dbraw/zinc/70/35/09/572703509.db2.gz	KFMCJUFHGIJNKJ-NXEZZACHSA-N	0	0	162.188	0.714	10	30		ACEERN
C=C[C@H]([NH2+]C1CCC1)C(=O)[O-]	301044104	572703534	/nfs/dbraw/zinc/70/35/34/572703534.db2.gz	MFHZOFOZSWSKNI-ZETCQYMHSA-N	0	0	155.197	0.768	10	30		ACEERN
N#Cc1cnc([C@H]2CCCO2)nc1N	83715435	572703551	/nfs/dbraw/zinc/70/35/51/572703551.db2.gz	AGRMOXQFZAKQQB-SSDOTTSWSA-N	0	0	190.206	0.782	10	30		ACEERN
COc1ncc(O)c(CC#N)c1OC	214760320	572703629	/nfs/dbraw/zinc/70/36/29/572703629.db2.gz	UVXNJCNCEJYITE-UHFFFAOYSA-N	0	0	194.190	0.870	10	30		ACEERN
CC(C)(C#N)CC(C)(CO)CO	308097043	572703752	/nfs/dbraw/zinc/70/37/52/572703752.db2.gz	ZVFFOFWGDYUKQO-UHFFFAOYSA-N	0	0	171.240	0.917	10	30		ACEERN
N#C[C@H]1CSC(=O)C1	117559429	572703770	/nfs/dbraw/zinc/70/37/70/572703770.db2.gz	ZEXBEKMTYNHANJ-BYPYZUCNSA-N	0	0	127.168	0.790	10	30		ACEERN
C=C[C@H]1[C@@H]2CC(=O)[C@H]2C[C@H]1O	306632056	572703827	/nfs/dbraw/zinc/70/38/27/572703827.db2.gz	OPYOBMRRPIDSJV-DKXJUACHSA-N	0	0	152.193	0.758	10	30		ACEERN
CC(=O)/C=C/[C@H](O)CC[C@H](C)O	238434656	572703842	/nfs/dbraw/zinc/70/38/42/572703842.db2.gz	AGDPKGYELUBUND-KRALRXKRSA-N	0	0	172.224	0.654	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@]1(F)CCOC1	306688596	572704754	/nfs/dbraw/zinc/70/47/54/572704754.db2.gz	JTKDPNGBGLLDQN-APPZFPTMSA-N	0	0	186.182	0.680	10	30		ACEERN
N#CCCC[NH+]1CC(C(=O)[O-])C1	70569730	572703921	/nfs/dbraw/zinc/70/39/21/572703921.db2.gz	VYJOXHPVJUDEDT-UHFFFAOYSA-N	0	0	168.196	0.307	10	30		ACEERN
N#CCc1nnc(C[C@@H]2CCCO2)[nH]1	70584247	572704028	/nfs/dbraw/zinc/70/40/28/572704028.db2.gz	MWKJRVQNYUJKPZ-ZETCQYMHSA-N	0	0	192.222	0.592	10	30		ACEERN
C=C1C[C@@]12C[C@H]2CO	196530668	572704055	/nfs/dbraw/zinc/70/40/55/572704055.db2.gz	CNTUITHGMNLOOZ-NKWVEPMBSA-N	0	0	110.156	0.945	10	30		ACEERN
CC(C)C[C@](C)(O)CNCC#N	85230307	572704138	/nfs/dbraw/zinc/70/41/38/572704138.db2.gz	LMRCDYCLBSERFT-VIFPVBQESA-N	0	0	170.256	0.897	10	30		ACEERN
C=C(C)[C@H](CCO)OC	196539410	572704239	/nfs/dbraw/zinc/70/42/39/572704239.db2.gz	KMLTVXRGODZBGB-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
COC(=O)C/N=C/c1ccc[nH]1	307874330	572704277	/nfs/dbraw/zinc/70/42/77/572704277.db2.gz	PUQLUDOUXGLNQQ-WEVVVXLNSA-N	0	0	166.180	0.607	10	30		ACEERN
C#C[C@@H](O)[C@@H](O)c1ccccc1	196534998	572704302	/nfs/dbraw/zinc/70/43/02/572704302.db2.gz	KFMCJUFHGIJNKJ-ZJUUUORDSA-N	0	0	162.188	0.714	10	30		ACEERN
C#CCOC(=O)N1CCC(=O)[C@H](C)C1	306692734	572704402	/nfs/dbraw/zinc/70/44/02/572704402.db2.gz	SANQMZGHQKYRBI-MRVPVSSYSA-N	0	0	195.218	0.667	10	30		ACEERN
N#C[C@@H]1CSC(=O)C1	117559426	572704365	/nfs/dbraw/zinc/70/43/65/572704365.db2.gz	ZEXBEKMTYNHANJ-SCSAIBSYSA-N	0	0	127.168	0.790	10	30		ACEERN
CCN(CC#N)[C@@H]1CCN(C)C1=O	70583525	572704387	/nfs/dbraw/zinc/70/43/87/572704387.db2.gz	BBQHGHBAOYQZQR-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@@]1(CCO)CC=CC1=O	196537183	572704412	/nfs/dbraw/zinc/70/44/12/572704412.db2.gz	XLSXAWWFBUIJIR-QMMMGPOBSA-N	0	0	140.182	0.904	10	30		ACEERN
C=C[C@@H](C)C(=O)S[C@H]1CC(=O)N1	238434417	572704458	/nfs/dbraw/zinc/70/44/58/572704458.db2.gz	JCTAMEANKRONCP-VDTYLAMSSA-N	0	0	185.248	0.914	10	30		ACEERN
CC[C@H](C#N)NCCc1cnn(C)c1	87766355	572704476	/nfs/dbraw/zinc/70/44/76/572704476.db2.gz	YURUPXINAQIXBI-SNVBAGLBSA-N	0	0	192.266	0.854	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cnn(C)n1	306638616	572704505	/nfs/dbraw/zinc/70/45/05/572704505.db2.gz	GKXPLMPVLJTOIL-SECBINFHSA-N	0	0	179.223	0.328	10	30		ACEERN
CC(=O)CCC#CCO	196536639	572704512	/nfs/dbraw/zinc/70/45/12/572704512.db2.gz	UVXLEVPLBWGZHJ-UHFFFAOYSA-N	0	0	126.155	0.351	10	30		ACEERN
C=C[C@@H]1[C@@H]([C@H](C)O)C(=O)N1C	306669040	572704514	/nfs/dbraw/zinc/70/45/14/572704514.db2.gz	KTEZDQBIVREKKN-RRKCRQDMSA-N	0	0	155.197	0.010	10	30		ACEERN
C=C[C@@H](O)[C@@H](O)[C@@H]1COC(C)(C)O1	196539730	572704578	/nfs/dbraw/zinc/70/45/78/572704578.db2.gz	HTKCHYLLFFSSIC-GJMOJQLCSA-N	0	0	188.223	0.046	10	30		ACEERN
C#C[C@H](O)[C@H](O)c1ccccc1	196534982	572704645	/nfs/dbraw/zinc/70/46/45/572704645.db2.gz	KFMCJUFHGIJNKJ-VHSXEESVSA-N	0	0	162.188	0.714	10	30		ACEERN
C#CCCN[S@@](=O)CCC	307625508	572704662	/nfs/dbraw/zinc/70/46/62/572704662.db2.gz	GPEMXHDMUFFZIL-JTQLQIEISA-N	0	0	159.254	0.673	10	30		ACEERN
C#C[C@]1(O)CCOC[C@@H]1C	301022162	572704710	/nfs/dbraw/zinc/70/47/10/572704710.db2.gz	NUBODNCUYBJKLW-YUMQZZPRSA-N	0	0	140.182	0.407	10	30		ACEERN
C#CCn1nnnc1C1CCCC1	306687796	572704714	/nfs/dbraw/zinc/70/47/14/572704714.db2.gz	ICWKJILPADNPJY-UHFFFAOYSA-N	0	0	176.223	0.964	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@H]1OC	306641468	572704732	/nfs/dbraw/zinc/70/47/32/572704732.db2.gz	MIVFLOGOSDHIGZ-RKDXNWHRSA-N	0	0	170.208	0.176	10	30		ACEERN
C#CCONC(=O)c1ccc(F)cn1	306646553	572704852	/nfs/dbraw/zinc/70/48/52/572704852.db2.gz	CXXVIKVJOZKBKF-UHFFFAOYSA-N	0	0	194.165	0.515	10	30		ACEERN
C#CCCN[S@](=O)CCC	307625509	572704888	/nfs/dbraw/zinc/70/48/88/572704888.db2.gz	GPEMXHDMUFFZIL-SNVBAGLBSA-N	0	0	159.254	0.673	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@@H]1CCN(C)C1=O	70583531	572704959	/nfs/dbraw/zinc/70/49/59/572704959.db2.gz	QMGPPGILVHZLDW-DTWKUNHWSA-N	0	0	195.266	0.451	10	30		ACEERN
CC(C)C[C@@H](C)C(=NO)C(N)=O	307875904	572705036	/nfs/dbraw/zinc/70/50/36/572705036.db2.gz	RVKKOYKQSLYCAL-ZCFIWIBFSA-N	0	0	172.228	0.984	10	30		ACEERN
CCN(CC#N)[C@H]1CCN(C)C1=O	70583526	572705082	/nfs/dbraw/zinc/70/50/82/572705082.db2.gz	BBQHGHBAOYQZQR-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
CC(C)C[C@H](C)C(=NO)C(N)=O	307875903	572705085	/nfs/dbraw/zinc/70/50/85/572705085.db2.gz	RVKKOYKQSLYCAL-LURJTMIESA-N	0	0	172.228	0.984	10	30		ACEERN
Cn1cc(CCNCC#N)cn1	87766541	572705093	/nfs/dbraw/zinc/70/50/93/572705093.db2.gz	QJKCCQUEVYPVLA-UHFFFAOYSA-N	0	0	164.212	0.076	10	30		ACEERN
C=CCO[C@@H]1CCCO[C@@H]1CO	214839216	572705098	/nfs/dbraw/zinc/70/50/98/572705098.db2.gz	UVSTVUKQNZSRPB-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@H](CC#N)N(C)[C@@H]1CCN(C)C1=O	70583532	572705153	/nfs/dbraw/zinc/70/51/53/572705153.db2.gz	QMGPPGILVHZLDW-RKDXNWHRSA-N	0	0	195.266	0.451	10	30		ACEERN
C=CCO[C@H]1CCCO[C@H]1CO	214839314	572705197	/nfs/dbraw/zinc/70/51/97/572705197.db2.gz	UVSTVUKQNZSRPB-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C[C@@H](O)[C@H](O)[C@H]1COC(C)(C)O1	196539707	572705213	/nfs/dbraw/zinc/70/52/13/572705213.db2.gz	HTKCHYLLFFSSIC-PRJMDXOYSA-N	0	0	188.223	0.046	10	30		ACEERN
C=C[C@@H](OC(C)=O)[C@H](O)CC	307873927	572705276	/nfs/dbraw/zinc/70/52/76/572705276.db2.gz	LRANGBLIKOYQAO-HTQZYQBOSA-N	0	0	158.197	0.875	10	30		ACEERN
C[C@H](C#N)NCCc1cnn(C)c1	87766439	572705324	/nfs/dbraw/zinc/70/53/24/572705324.db2.gz	BPYVSPTZFXZFLT-MRVPVSSYSA-N	0	0	178.239	0.464	10	30		ACEERN
C#CC(=O)NCCOC(C)C	307621412	572705469	/nfs/dbraw/zinc/70/54/69/572705469.db2.gz	CBODAWXIIIMGTJ-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
N#CCc1nnc(C[C@H]2CCCO2)[nH]1	70584246	572705488	/nfs/dbraw/zinc/70/54/88/572705488.db2.gz	MWKJRVQNYUJKPZ-SSDOTTSWSA-N	0	0	192.222	0.592	10	30		ACEERN
C#CCSCc1cnn(C)n1	306685163	572705525	/nfs/dbraw/zinc/70/55/25/572705525.db2.gz	DRWUPKXEIPVXQB-UHFFFAOYSA-N	0	0	167.237	0.682	10	30		ACEERN
C#C/C=C/C=C(\C)C(=O)N[C@H](C)CO	238433637	572705563	/nfs/dbraw/zinc/70/55/63/572705563.db2.gz	UZIBAQNZXGQXQT-VDNFYROHSA-N	0	0	193.246	0.619	10	30		ACEERN
C#CC[C@]1(O)C=C[C@@H](O)C1	306699838	572705575	/nfs/dbraw/zinc/70/55/75/572705575.db2.gz	FGUCSCQHVMPSOX-SFYZADRCSA-N	0	0	138.166	0.062	10	30		ACEERN
C=C1[C@H](CO)C12CC2	196530636	572705577	/nfs/dbraw/zinc/70/55/77/572705577.db2.gz	FQQDDJMJCNCSKW-LURJTMIESA-N	0	0	110.156	0.945	10	30		ACEERN
C#CC[C@@H](C(=O)OCC)[C@@H](C)O	196535066	572705579	/nfs/dbraw/zinc/70/55/79/572705579.db2.gz	YQHXKVWMNGZGDR-HTQZYQBOSA-N	0	0	170.208	0.570	10	30		ACEERN
C=CC[C@@](O)(CCC)C(=O)NC	214838686	572705626	/nfs/dbraw/zinc/70/56/26/572705626.db2.gz	SNQCUAFPGLTSMS-SECBINFHSA-N	0	0	171.240	0.840	10	30		ACEERN
CC(=O)O[C@@H](C)CC(=O)C=CN	307874147	572705633	/nfs/dbraw/zinc/70/56/33/572705633.db2.gz	PNCGLHMNAGELFI-SYDCGGLASA-N	0	0	171.196	0.370	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@H](O)CC	307873934	572705650	/nfs/dbraw/zinc/70/56/50/572705650.db2.gz	LRANGBLIKOYQAO-SFYZADRCSA-N	0	0	158.197	0.875	10	30		ACEERN
C=CCO[C@@H]1CCCO[C@H]1CO	214839264	572705659	/nfs/dbraw/zinc/70/56/59/572705659.db2.gz	UVSTVUKQNZSRPB-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+](C)C1CC1	301049902	572705668	/nfs/dbraw/zinc/70/56/68/572705668.db2.gz	SAWHJPGREYFEMD-SSDOTTSWSA-N	0	0	155.197	0.720	10	30		ACEERN
C#CCC[C@H]1OCC=C[C@@H]1O	306645196	572705698	/nfs/dbraw/zinc/70/56/98/572705698.db2.gz	CJIVERDXZBPYSK-DTWKUNHWSA-N	0	0	152.193	0.716	10	30		ACEERN
C=C(C)[C@@H](CCO)OC	196539400	572705745	/nfs/dbraw/zinc/70/57/45/572705745.db2.gz	KMLTVXRGODZBGB-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C#C[C@H](C)N1C(=O)[C@H]2CC[C@H]2C1=O	306604753	572705748	/nfs/dbraw/zinc/70/57/48/572705748.db2.gz	FHAMAKNQJZTLAN-BIIVOSGPSA-N	0	0	177.203	0.403	10	30		ACEERN
CC(=O)C/C(C)=N/CCCO	307874837	572705836	/nfs/dbraw/zinc/70/58/36/572705836.db2.gz	ULVULHGZEWTBBS-VQHVLOKHSA-N	0	0	157.213	0.809	10	30		ACEERN
C#CC1=C[C@@H](OC(C)=O)C[C@@H](O)C1	306656354	572705926	/nfs/dbraw/zinc/70/59/26/572705926.db2.gz	ZLKDDMDFVIYXFZ-VHSXEESVSA-N	0	0	180.203	0.632	10	30		ACEERN
CC#C[C@@H](O)c1cn(C)cn1	306693288	572705965	/nfs/dbraw/zinc/70/59/65/572705965.db2.gz	RACOGVMDZXDOKK-MRVPVSSYSA-N	0	0	150.181	0.477	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@@H](O)CC	307873937	572705973	/nfs/dbraw/zinc/70/59/73/572705973.db2.gz	LRANGBLIKOYQAO-YUMQZZPRSA-N	0	0	158.197	0.875	10	30		ACEERN
C=C[C@@H](CO)[C@H](C)C(=O)N(C)C	238433135	572706286	/nfs/dbraw/zinc/70/62/86/572706286.db2.gz	TYACXDNHSYFETP-YUMQZZPRSA-N	0	0	171.240	0.505	10	30		ACEERN
COC[C@@H](C)[C@H](C)NCC#N	307876251	572713781	/nfs/dbraw/zinc/71/37/81/572713781.db2.gz	NWYYVOXOKDQBBW-SFYZADRCSA-N	0	0	156.229	0.771	10	30		ACEERN
OC[C@H]1CC#CC=CC#CC[C@H]1CO	254136395	572707017	/nfs/dbraw/zinc/70/70/17/572707017.db2.gz	RWXGVZMSGXCBST-TXEJJXNPSA-N	0	0	190.242	0.560	10	30		ACEERN
COC[C@H](C)[C@@H](C)NC(=O)CS	308099995	572707062	/nfs/dbraw/zinc/70/70/62/572707062.db2.gz	FYYPDHPOPRQTEI-NKWVEPMBSA-N	0	0	191.296	0.703	10	30		ACEERN
CC#CCC[C@H](O)[C@]1(C)CO1	306650187	572716286	/nfs/dbraw/zinc/71/62/86/572716286.db2.gz	FFVUWMNLAIMTSL-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
C[C@H](O)/C=C\C(=O)[C@@H]1O[C@@H]1C	307878746	572707272	/nfs/dbraw/zinc/70/72/72/572707272.db2.gz	XJKMCBGDHUNZNX-RMQXSUDESA-N	0	0	156.181	0.280	10	30		ACEERN
C#CC(=O)N(C)Cc1nccn1C	306687854	572707302	/nfs/dbraw/zinc/70/73/02/572707302.db2.gz	IIZXJQPUQZOIAT-UHFFFAOYSA-N	0	0	177.207	0.012	10	30		ACEERN
ON=Cc1cccc(C=NO)n1	254311615	572707487	/nfs/dbraw/zinc/70/74/87/572707487.db2.gz	JBWQJYCKKIWNAM-UHFFFAOYSA-N	0	0	165.152	0.698	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C)c1ncn(C)n1	306645732	572707551	/nfs/dbraw/zinc/70/75/51/572707551.db2.gz	FVPLUBJQZYMBLA-SFYZADRCSA-N	0	0	178.239	0.487	10	30		ACEERN
C/C=C/[C@@H]1O[C@@H]1C#C[C@H](C)O	306611901	572709837	/nfs/dbraw/zinc/70/98/37/572709837.db2.gz	HJKHTUJNPSAVNG-LVMSPVEESA-N	0	0	152.193	0.714	10	30		ACEERN
C=C[C@H](O)c1c(C)cnn1C	306607766	572707731	/nfs/dbraw/zinc/70/77/31/572707731.db2.gz	UZJMEZQWOPTAEH-ZETCQYMHSA-N	0	0	152.197	0.948	10	30		ACEERN
Cn1cc(CCNC(=O)CS)cn1	87767139	572707799	/nfs/dbraw/zinc/70/77/99/572707799.db2.gz	HVBYMMSZAPEDIW-UHFFFAOYSA-N	0	0	199.279	0.009	10	30		ACEERN
C#CC(=O)N(C)Cc1ccccc1O	306651878	572707830	/nfs/dbraw/zinc/70/78/30/572707830.db2.gz	GDMMLSRKRRIYNG-UHFFFAOYSA-N	0	0	189.214	0.984	10	30		ACEERN
CC#C[C@H](O)[C@H]1C[C@H](OC)CC(=O)O1	306691089	572707927	/nfs/dbraw/zinc/70/79/27/572707927.db2.gz	NKQWKVDUUNTYMB-XHNCKOQMSA-N	0	0	198.218	0.091	10	30		ACEERN
C#C[C@H](O)c1c(Cl)cnn1C	306602446	572707963	/nfs/dbraw/zinc/70/79/63/572707963.db2.gz	VWVNTBACRRQLDT-LURJTMIESA-N	0	0	170.599	0.740	10	30		ACEERN
C#C[C@H](O)[C@@H](C)CCCCO	238424368	572707973	/nfs/dbraw/zinc/70/79/73/572707973.db2.gz	DXYPFSDICYEENE-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
C[C@H](NCc1ccccc1)/C(N)=N/O	70603830	572708116	/nfs/dbraw/zinc/70/81/16/572708116.db2.gz	WCQZCESXVBKPGM-QMMMGPOBSA-N	0	0	193.250	0.911	10	30		ACEERN
C#C[C@H](O)CC(F)(F)F	122073710	572708126	/nfs/dbraw/zinc/70/81/26/572708126.db2.gz	PMUFAAZZOWAXCG-BYPYZUCNSA-N	0	0	138.088	0.933	10	30		ACEERN
COC[C@H](C)[C@H](C)NC(=O)CS	308099990	572708167	/nfs/dbraw/zinc/70/81/67/572708167.db2.gz	FYYPDHPOPRQTEI-BQBZGAKWSA-N	0	0	191.296	0.703	10	30		ACEERN
C#CCC(/C=C\C)(CO)CO	307879250	572708486	/nfs/dbraw/zinc/70/84/86/572708486.db2.gz	QADMZXMZCGXULS-XQRVVYSFSA-N	0	0	154.209	0.557	10	30		ACEERN
C#CC[C@H](C)N[S@](C)=O	306615579	572708488	/nfs/dbraw/zinc/70/84/88/572708488.db2.gz	BMDBLSBUPTVSRU-RCOVLWMOSA-N	0	0	145.227	0.281	10	30		ACEERN
C=C[C@H](CO)[C@H](C)C(=O)N(C)C	238427153	572708569	/nfs/dbraw/zinc/70/85/69/572708569.db2.gz	TYACXDNHSYFETP-JGVFFNPUSA-N	0	0	171.240	0.505	10	30		ACEERN
C#C[C@@H](C)N[C@H](C)c1ncn(C)n1	306645724	572708765	/nfs/dbraw/zinc/70/87/65/572708765.db2.gz	FVPLUBJQZYMBLA-HTQZYQBOSA-N	0	0	178.239	0.487	10	30		ACEERN
O[C@H]1C#CCSCC#CC=C1	254130759	572708770	/nfs/dbraw/zinc/70/87/70/572708770.db2.gz	GKHKXMZLELCPJA-SECBINFHSA-N	0	0	164.229	0.657	10	30		ACEERN
C#CC(=O)N(C)C[C@H]1CCC[C@H]1O	306673271	572708778	/nfs/dbraw/zinc/70/87/78/572708778.db2.gz	NEOPWZIMDZHFBC-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[C@@H]1C=CC[C@H]1O	306684203	572708787	/nfs/dbraw/zinc/70/87/87/572708787.db2.gz	YYWYFMIKJGMKRC-HTQZYQBOSA-N	0	0	122.167	0.947	10	30		ACEERN
C#C[C@H](C)N[C@H](C)c1ncn(C)n1	306645729	572708808	/nfs/dbraw/zinc/70/88/08/572708808.db2.gz	FVPLUBJQZYMBLA-JGVFFNPUSA-N	0	0	178.239	0.487	10	30		ACEERN
C#C[C@@H](O)[C@@H](O)CCCCC	307879272	572708922	/nfs/dbraw/zinc/70/89/22/572708922.db2.gz	QCXPZMWQAOUOMA-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
COc1ccc(NC/C(N)=N/O)cn1	70603645	572708923	/nfs/dbraw/zinc/70/89/23/572708923.db2.gz	IMGGYHQPUHSWMA-UHFFFAOYSA-N	0	0	196.210	0.249	10	30		ACEERN
C[C@@H](NCc1ccccc1)/C(N)=N/O	70603831	572708948	/nfs/dbraw/zinc/70/89/48/572708948.db2.gz	WCQZCESXVBKPGM-MRVPVSSYSA-N	0	0	193.250	0.911	10	30		ACEERN
CC1(C)OC[C@@H]([C@H](O)C#CC2CC2)O1	306675451	572708969	/nfs/dbraw/zinc/70/89/69/572708969.db2.gz	SOKRKLGXDZXAPU-ZJUUUORDSA-N	0	0	196.246	0.912	10	30		ACEERN
C#C[C@@H](C)N1C(=O)[C@H]2CC[C@H]2C1=O	306604754	572714501	/nfs/dbraw/zinc/71/45/01/572714501.db2.gz	FHAMAKNQJZTLAN-PRJMDXOYSA-N	0	0	177.203	0.403	10	30		ACEERN
C#C[C@@H](O)[C@@H](C)CCCCO	238424410	572709071	/nfs/dbraw/zinc/70/90/71/572709071.db2.gz	DXYPFSDICYEENE-DTWKUNHWSA-N	0	0	156.225	0.779	10	30		ACEERN
COC[C@@H](C)[C@H](C)NC(=O)CS	308100006	572709219	/nfs/dbraw/zinc/70/92/19/572709219.db2.gz	FYYPDHPOPRQTEI-RQJHMYQMSA-N	0	0	191.296	0.703	10	30		ACEERN
CC[C@](C)(O)C#Cc1cnn(C)n1	306638617	572709347	/nfs/dbraw/zinc/70/93/47/572709347.db2.gz	GKXPLMPVLJTOIL-VIFPVBQESA-N	0	0	179.223	0.328	10	30		ACEERN
C[C@H](O)/C=C\C(=O)[C@@H]1O[C@H]1C	307878745	572709453	/nfs/dbraw/zinc/70/94/53/572709453.db2.gz	XJKMCBGDHUNZNX-FKBBVUGXSA-N	0	0	156.181	0.280	10	30		ACEERN
C#CC[C@@]1(O)C=C[C@H](O)C1	306699835	572709468	/nfs/dbraw/zinc/70/94/68/572709468.db2.gz	FGUCSCQHVMPSOX-JGVFFNPUSA-N	0	0	138.166	0.062	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[NH2+]C[C@@H](C)C1	306688108	572709538	/nfs/dbraw/zinc/70/95/38/572709538.db2.gz	MJMFMTXHUCJKIF-WPRPVWTQSA-N	0	0	181.235	0.710	10	30		ACEERN
C#C[C@](C)(CC)N1CC[C@@H]([NH2+]C)C1=O	306614925	572709569	/nfs/dbraw/zinc/70/95/69/572709569.db2.gz	AUWKCIYJCYKBNV-MWLCHTKSSA-N	0	0	194.278	0.609	10	30		ACEERN
C[C@@H](C/C(N)=N/O)N(C)CCF	87775666	572709628	/nfs/dbraw/zinc/70/96/28/572709628.db2.gz	MPMRKIXXPOANBB-LURJTMIESA-N	0	0	177.223	0.413	10	30		ACEERN
CC#C[C@@]1(O)CCOC[C@@H]1OC	306659294	572709758	/nfs/dbraw/zinc/70/97/58/572709758.db2.gz	LKPIQJBDUDUONE-DTWKUNHWSA-N	0	0	170.208	0.176	10	30		ACEERN
C#CC(C)(C)N[C@H](C)/C(N)=N/O	70607035	572709882	/nfs/dbraw/zinc/70/98/82/572709882.db2.gz	JKLQFFDSYMBPIV-ZCFIWIBFSA-N	0	0	169.228	0.123	10	30		ACEERN
CC(C)N(CCF)C/C(N)=N/O	87775683	572709950	/nfs/dbraw/zinc/70/99/50/572709950.db2.gz	TWXLMUNOFJUBAE-UHFFFAOYSA-N	0	0	177.223	0.413	10	30		ACEERN
C#CC(C)(C)N[C@@H](C)/C(N)=N/O	70607034	572710013	/nfs/dbraw/zinc/71/00/13/572710013.db2.gz	JKLQFFDSYMBPIV-LURJTMIESA-N	0	0	169.228	0.123	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1CCC(=O)O1	306675746	572710102	/nfs/dbraw/zinc/71/01/02/572710102.db2.gz	UFZFZJWQXCNMAP-SVRRBLITSA-N	0	0	156.181	0.629	10	30		ACEERN
COC[C@@H](C)[C@@H](C)NC(=O)CS	308100000	572710199	/nfs/dbraw/zinc/71/01/99/572710199.db2.gz	FYYPDHPOPRQTEI-RNFRBKRXSA-N	0	0	191.296	0.703	10	30		ACEERN
C=C1COC(=O)C2=C[C@H](O)C[C@H]12	306686811	572710229	/nfs/dbraw/zinc/71/02/29/572710229.db2.gz	GRMWOGHJVSNQTB-RNFRBKRXSA-N	0	0	166.176	0.407	10	30		ACEERN
CC(=NO)C(C[N+](C)(C)C)=N[O-]	254313177	572710264	/nfs/dbraw/zinc/71/02/64/572710264.db2.gz	NYTOAEQMUKGCRG-UHFFFAOYSA-O	0	0	174.224	0.373	10	30		ACEERN
C#CCC[C@@]1(C)O[C@@H]1CO	306693314	572710289	/nfs/dbraw/zinc/71/02/89/572710289.db2.gz	RCQCMYFAFGSABB-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@H](CN(C)CCF)/C(N)=N/O	87775654	572710309	/nfs/dbraw/zinc/71/03/09/572710309.db2.gz	LSSGQBBHDXFBME-ZCFIWIBFSA-N	0	0	177.223	0.270	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@@H]1OC	306641466	572710320	/nfs/dbraw/zinc/71/03/20/572710320.db2.gz	MIVFLOGOSDHIGZ-DTWKUNHWSA-N	0	0	170.208	0.176	10	30		ACEERN
C#Cc1cccc(NC/C(N)=N/O)c1	70603612	572710347	/nfs/dbraw/zinc/71/03/47/572710347.db2.gz	NKLATEBRQABDCF-UHFFFAOYSA-N	0	0	189.218	0.826	10	30		ACEERN
N/C(CCN(CCF)C1CC1)=N\O	87775656	572710399	/nfs/dbraw/zinc/71/03/99/572710399.db2.gz	YRUSSVAYQGCQPB-UHFFFAOYSA-N	0	0	189.234	0.557	10	30		ACEERN
C=C(C(=O)OC)[C@@H]1CC[C@@H](O)CO1	306612203	572710404	/nfs/dbraw/zinc/71/04/04/572710404.db2.gz	IBVZERQGGBRJRL-SFYZADRCSA-N	0	0	186.207	0.256	10	30		ACEERN
C[C@@H](CN(C)CCF)/C(N)=N/O	87775653	572710676	/nfs/dbraw/zinc/71/06/76/572710676.db2.gz	LSSGQBBHDXFBME-LURJTMIESA-N	0	0	177.223	0.270	10	30		ACEERN
COC[C@H](C)[C@@H](C)NCC#N	307876250	572710748	/nfs/dbraw/zinc/71/07/48/572710748.db2.gz	NWYYVOXOKDQBBW-JGVFFNPUSA-N	0	0	156.229	0.771	10	30		ACEERN
C=CC[C@@H]1C(=O)OC[C@H]1CO	306650010	572710832	/nfs/dbraw/zinc/71/08/32/572710832.db2.gz	FJODYEXIAIMJSZ-RQJHMYQMSA-N	0	0	156.181	0.344	10	30		ACEERN
CCN(CCF)C/C(N)=N/O	87775659	572711146	/nfs/dbraw/zinc/71/11/46/572711146.db2.gz	PICDFDHZIHZFNH-UHFFFAOYSA-N	0	0	163.196	0.024	10	30		ACEERN
CC(CC(C)C)=NNC(=S)NN	307879963	572711157	/nfs/dbraw/zinc/71/11/57/572711157.db2.gz	QRJZMLYWWGCSMI-UHFFFAOYSA-N	0	0	188.300	0.746	10	30		ACEERN
C=C[C@@H](O)[C@@H](OC)C1CC1	306666092	572711176	/nfs/dbraw/zinc/71/11/76/572711176.db2.gz	UWVFBTDNHMUMCL-SFYZADRCSA-N	0	0	142.198	0.958	10	30		ACEERN
CO[C@H]1C[C@H](CNC(=O)[C@H](C)C#N)C1	714537200	572711270	/nfs/dbraw/zinc/71/12/70/572711270.db2.gz	NGXXYDAIOYZMBX-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CC[C@H](C)NC(=O)C1CC(=O)C1	306686395	572711367	/nfs/dbraw/zinc/71/13/67/572711367.db2.gz	GBXRHDAJPUVGEU-ZETCQYMHSA-N	0	0	179.219	0.494	10	30		ACEERN
C#CCON[C@H]1CC[C@@H]2C[C@H]12	306638028	572714778	/nfs/dbraw/zinc/71/47/78/572714778.db2.gz	BQYNQBCAXNEHSF-VGMNWLOBSA-N	0	0	151.209	0.939	10	30		ACEERN
C#C[C@@]1(OC)CCCC[C@H]1O	306676696	572711618	/nfs/dbraw/zinc/71/16/18/572711618.db2.gz	WWJNGIALIHOBEG-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C[C@@H]1[C@H]([C@H](C)O)C(=O)N1C	306669041	572711676	/nfs/dbraw/zinc/71/16/76/572711676.db2.gz	KTEZDQBIVREKKN-XVMARJQXSA-N	0	0	155.197	0.010	10	30		ACEERN
CN(CCF)CC/C(N)=N/O	87775649	572711760	/nfs/dbraw/zinc/71/17/60/572711760.db2.gz	GUFGXVYNCFPTEK-UHFFFAOYSA-N	0	0	163.196	0.024	10	30		ACEERN
C=C[C@H](O)[C@H]1C=C(C)CO1	306682130	572712011	/nfs/dbraw/zinc/71/20/11/572712011.db2.gz	QGAAPLZZWBIJHV-JGVFFNPUSA-N	0	0	140.182	0.878	10	30		ACEERN
C=C[C@H](O)[C@H](OC)C1CC1	306666091	572712038	/nfs/dbraw/zinc/71/20/38/572712038.db2.gz	UWVFBTDNHMUMCL-JGVFFNPUSA-N	0	0	142.198	0.958	10	30		ACEERN
COC[C@@H](C)[C@@H](C)NCC#N	307876248	572712235	/nfs/dbraw/zinc/71/22/35/572712235.db2.gz	NWYYVOXOKDQBBW-HTQZYQBOSA-N	0	0	156.229	0.771	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CCCOC1	306689328	572712318	/nfs/dbraw/zinc/71/23/18/572712318.db2.gz	KRGSRYHXJQJYQT-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C[C@H](C/C(N)=N/O)N(C)CCF	87775667	572712466	/nfs/dbraw/zinc/71/24/66/572712466.db2.gz	MPMRKIXXPOANBB-ZCFIWIBFSA-N	0	0	177.223	0.413	10	30		ACEERN
CC[C@@H](C#N)N1CCN(CCF)CC1	87775460	572712426	/nfs/dbraw/zinc/71/24/26/572712426.db2.gz	WJTNBWQMYLXTDT-JTQLQIEISA-N	0	0	199.273	0.876	10	30		ACEERN
CCN(CCF)CC/C(N)=N/O	87775652	572712447	/nfs/dbraw/zinc/71/24/47/572712447.db2.gz	AMKQYEXPLPCWJW-UHFFFAOYSA-N	0	0	177.223	0.414	10	30		ACEERN
C=C1[C@H](O)C[C@H]2CCC[C@@]12O	306689652	572712465	/nfs/dbraw/zinc/71/24/65/572712465.db2.gz	LHOULVGIQRLDNS-IWSPIJDZSA-N	0	0	154.209	0.838	10	30		ACEERN
N#CCc1nccn2cnnc12	70617353	572712496	/nfs/dbraw/zinc/71/24/96/572712496.db2.gz	JVWCOGSCYPQACX-UHFFFAOYSA-N	0	0	159.152	0.190	10	30		ACEERN
C[C@@H](O)CCC(=O)OCC#N	307879689	572712563	/nfs/dbraw/zinc/71/25/63/572712563.db2.gz	PQWGISHADOCQKZ-ZCFIWIBFSA-N	0	0	157.169	0.214	10	30		ACEERN
C#CC[C@@H]1O[C@@H]2CCCO[C@H]2C[C@@H]1O	306622081	572712684	/nfs/dbraw/zinc/71/26/84/572712684.db2.gz	CJYJBUFXPWKALW-MMWGEVLESA-N	0	0	196.246	0.707	10	30		ACEERN
CC(C)(C=NO)[C@H]1COCO1	307876535	572712794	/nfs/dbraw/zinc/71/27/94/572712794.db2.gz	UIBQPGXDNSBYDV-ZCFIWIBFSA-N	0	0	159.185	0.846	10	30		ACEERN
C=C[C@H]1O[C@@]1(C)CO	306635658	572712799	/nfs/dbraw/zinc/71/27/99/572712799.db2.gz	LJSFJGBTVCVOLY-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
CC[C@H](C#N)N1CCN(CCF)CC1	87775461	572712805	/nfs/dbraw/zinc/71/28/05/572712805.db2.gz	WJTNBWQMYLXTDT-SNVBAGLBSA-N	0	0	199.273	0.876	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CC[C@H](O)C1	306633152	572712886	/nfs/dbraw/zinc/71/28/86/572712886.db2.gz	QKAWCFDJTKDMQY-CIUDSAMLSA-N	0	0	183.251	0.838	10	30		ACEERN
CC#C[C@@H](O)c1c(C)cnn1C	306605760	572712909	/nfs/dbraw/zinc/71/29/09/572712909.db2.gz	QHPMTEHKHRYLPU-MRVPVSSYSA-N	0	0	164.208	0.785	10	30		ACEERN
C[NH+](C)CC#CCOc1ccon1	21993369	572712915	/nfs/dbraw/zinc/71/29/15/572712915.db2.gz	ONJVQYUTCWOVMR-UHFFFAOYSA-N	0	0	180.207	0.618	10	30		ACEERN
CCCN(CCF)C/C(N)=N/O	87775660	572712927	/nfs/dbraw/zinc/71/29/27/572712927.db2.gz	GBYNMUJYGYZDTP-UHFFFAOYSA-N	0	0	177.223	0.414	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C=C\C	307879644	572713005	/nfs/dbraw/zinc/71/30/05/572713005.db2.gz	PNKOIIQQFOKQCY-GLCRXLCDSA-N	0	0	155.197	0.226	10	30		ACEERN
C[C@H](O)CCC(=O)OCC#N	307879688	572713148	/nfs/dbraw/zinc/71/31/48/572713148.db2.gz	PQWGISHADOCQKZ-LURJTMIESA-N	0	0	157.169	0.214	10	30		ACEERN
COC[C@H](C)[C@H](C)NCC#N	307876252	572713176	/nfs/dbraw/zinc/71/31/76/572713176.db2.gz	NWYYVOXOKDQBBW-YUMQZZPRSA-N	0	0	156.229	0.771	10	30		ACEERN
C=C1[C@H](O)C[C@H]2CCC[C@]12O	306689651	572713196	/nfs/dbraw/zinc/71/31/96/572713196.db2.gz	LHOULVGIQRLDNS-HLTSFMKQSA-N	0	0	154.209	0.838	10	30		ACEERN
CC#C[C@@]1(O)C(=O)Nc2ccccc21	306675134	572713220	/nfs/dbraw/zinc/71/32/20/572713220.db2.gz	RXQVYWJUKOKWEQ-NSHDSACASA-N	0	0	187.198	0.850	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)[C@H](C)OC	307877706	572716200	/nfs/dbraw/zinc/71/62/00/572716200.db2.gz	ONODKSRTDRVSGN-BIIVOSGPSA-N	0	0	160.213	0.319	10	30		ACEERN
C#CCC(=O)N1C[C@@H](C)C[C@H](CO)C1	306693173	572713375	/nfs/dbraw/zinc/71/33/75/572713375.db2.gz	SNRUOAYAPZTJCZ-UWVGGRQHSA-N	0	0	195.262	0.487	10	30		ACEERN
CO[C@H]1C[C@H](CNC(=O)[C@@H](C)C#N)C1	714537199	572713439	/nfs/dbraw/zinc/71/34/39/572713439.db2.gz	NGXXYDAIOYZMBX-CIUDSAMLSA-N	0	0	196.250	0.687	10	30		ACEERN
CC#CC(=O)NC1(CCO)CCC1	306645935	572713489	/nfs/dbraw/zinc/71/34/89/572713489.db2.gz	BJTMMORYVUKPTI-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
Cn1ccn(C/C=C\CS)c1=O	307876255	572713512	/nfs/dbraw/zinc/71/35/12/572713512.db2.gz	HKRRUVNGTRFSEA-IHWYPQMZSA-N	0	0	184.264	0.673	10	30		ACEERN
C#CC1=C[C@H](OC(C)=O)C[C@@H](O)C1	306656353	572713546	/nfs/dbraw/zinc/71/35/46/572713546.db2.gz	ZLKDDMDFVIYXFZ-UWVGGRQHSA-N	0	0	180.203	0.632	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cncn1C	308097358	572713573	/nfs/dbraw/zinc/71/35/73/572713573.db2.gz	OHEIZXRHUFOQBF-MRVPVSSYSA-N	0	0	178.239	0.764	10	30		ACEERN
C=C[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C	306669038	572713701	/nfs/dbraw/zinc/71/37/01/572713701.db2.gz	KTEZDQBIVREKKN-FSDSQADBSA-N	0	0	155.197	0.010	10	30		ACEERN
CC[C@@](C#N)(COC)NC	70624632	572713737	/nfs/dbraw/zinc/71/37/37/572713737.db2.gz	VOXKCISWJLROAK-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CC#C[C@]1(O)C(=O)Nc2ccccc21	306675133	572713786	/nfs/dbraw/zinc/71/37/86/572713786.db2.gz	RXQVYWJUKOKWEQ-LLVKDONJSA-N	0	0	187.198	0.850	10	30		ACEERN
CC[C@@H](COC)NCC#N	70625530	572713963	/nfs/dbraw/zinc/71/39/63/572713963.db2.gz	OWMGWVWONBIZOJ-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cncn1C	308097360	572714113	/nfs/dbraw/zinc/71/41/13/572714113.db2.gz	OHEIZXRHUFOQBF-QMMMGPOBSA-N	0	0	178.239	0.764	10	30		ACEERN
CC[C@](C#N)(COC)NC	70624631	572714217	/nfs/dbraw/zinc/71/42/17/572714217.db2.gz	VOXKCISWJLROAK-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CO[C@H]1C[C@H](CNC(=O)CC#N)C1	714537204	572714313	/nfs/dbraw/zinc/71/43/13/572714313.db2.gz	NHABFRHGMVQSOG-ZKCHVHJHSA-N	0	0	182.223	0.441	10	30		ACEERN
CC[C@H](COC)NCC#N	70625531	572714321	/nfs/dbraw/zinc/71/43/21/572714321.db2.gz	OWMGWVWONBIZOJ-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
C=C[C@H](O)[C@@H](OC)C1CC1	306666093	572714364	/nfs/dbraw/zinc/71/43/64/572714364.db2.gz	UWVFBTDNHMUMCL-YUMQZZPRSA-N	0	0	142.198	0.958	10	30		ACEERN
CC#CC(=O)Nc1cn(C)nc1C	306692357	572714459	/nfs/dbraw/zinc/71/44/59/572714459.db2.gz	PQMUIIQOIVBDSE-UHFFFAOYSA-N	0	0	177.207	0.690	10	30		ACEERN
CC#CC[C@H](C)[C@@H]1OC(=O)N(C)[C@@H]1O	306668511	572714619	/nfs/dbraw/zinc/71/46/19/572714619.db2.gz	KHMLZBJQKBTERR-XHNCKOQMSA-N	0	0	197.234	0.805	10	30		ACEERN
C=C[C@]1(CO)[C@H]2CCCO[C@H]21	306696369	572714672	/nfs/dbraw/zinc/71/46/72/572714672.db2.gz	XHFHVCLLMLQCGV-YIZRAAEISA-N	0	0	154.209	0.960	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](C)CF	306645220	572714719	/nfs/dbraw/zinc/71/47/19/572714719.db2.gz	BCIXFBMMLOUTHU-BQBZGAKWSA-N	0	0	172.203	0.665	10	30		ACEERN
CC#C[C@]1(O)CCOC[C@H]1OC	306659293	572714792	/nfs/dbraw/zinc/71/47/92/572714792.db2.gz	LKPIQJBDUDUONE-BDAKNGLRSA-N	0	0	170.208	0.176	10	30		ACEERN
C#CC1=C[C@H](OC(C)=O)C[C@H](O)C1	306656355	572714876	/nfs/dbraw/zinc/71/48/76/572714876.db2.gz	ZLKDDMDFVIYXFZ-ZJUUUORDSA-N	0	0	180.203	0.632	10	30		ACEERN
CC(C)CC=NN[C@@H](C)CO	307877262	572714905	/nfs/dbraw/zinc/71/49/05/572714905.db2.gz	ORJMWZJPVLYRPY-QMMMGPOBSA-N	0	0	158.245	0.989	10	30		ACEERN
Cc1ccn(C[C@@](N)(C#N)C2CC2)n1	70629862	572714923	/nfs/dbraw/zinc/71/49/23/572714923.db2.gz	NGZZNYLVKYHGPW-JTQLQIEISA-N	0	0	190.250	0.823	10	30		ACEERN
C=C1CC[C@@H]2[C@H](CO)[C@H](O)[C@@H]12	306674246	572715030	/nfs/dbraw/zinc/71/50/30/572715030.db2.gz	PWSOQGIILYWHDZ-XGEHTFHBSA-N	0	0	154.209	0.552	10	30		ACEERN
C#C[C@H](C)N[S@](=O)C(C)C	306623537	572715073	/nfs/dbraw/zinc/71/50/73/572715073.db2.gz	XACFGWOUPFIFRK-OIBJUYFYSA-N	0	0	159.254	0.670	10	30		ACEERN
Cc1ccn(C[C@](N)(C#N)C2CC2)n1	70629863	572715347	/nfs/dbraw/zinc/71/53/47/572715347.db2.gz	NGZZNYLVKYHGPW-SNVBAGLBSA-N	0	0	190.250	0.823	10	30		ACEERN
CC#CC[C@H](C)[C@@H]1OC(=O)N(C)[C@H]1O	306668508	572715383	/nfs/dbraw/zinc/71/53/83/572715383.db2.gz	KHMLZBJQKBTERR-CIUDSAMLSA-N	0	0	197.234	0.805	10	30		ACEERN
CN[C@@H](C#N)Cn1ccc(C)n1	70629875	572715440	/nfs/dbraw/zinc/71/54/40/572715440.db2.gz	PHTTTYLQXHWDSH-QMMMGPOBSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@H](C#N)Cn1ccc(C)n1	70629874	572715630	/nfs/dbraw/zinc/71/56/30/572715630.db2.gz	PHTTTYLQXHWDSH-MRVPVSSYSA-N	0	0	164.212	0.303	10	30		ACEERN
C=C[C@H]1OC[C@H]2OC=C[C@@H](O)[C@@H]2O1	306682419	572715715	/nfs/dbraw/zinc/71/57/15/572715715.db2.gz	RCUBFQOQKPQDHE-HXFLIBJXSA-N	0	0	184.191	0.187	10	30		ACEERN
Cc1ccn(CC[C@H](N)C#N)n1	70629846	572715729	/nfs/dbraw/zinc/71/57/29/572715729.db2.gz	AGDUJGHWANOFCS-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
C#CCCS(=O)(=O)NCC=C	307881129	572715769	/nfs/dbraw/zinc/71/57/69/572715769.db2.gz	QVEBVNJRUFGOLU-UHFFFAOYSA-N	0	0	173.237	0.115	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)[C@@H](C)OC	307877710	572715779	/nfs/dbraw/zinc/71/57/79/572715779.db2.gz	ONODKSRTDRVSGN-GJMOJQLCSA-N	0	0	160.213	0.319	10	30		ACEERN
C=CCONC(=O)C=C	306664785	572715812	/nfs/dbraw/zinc/71/58/12/572715812.db2.gz	SIGKTKJBDRQYBU-UHFFFAOYSA-N	0	0	127.143	0.406	10	30		ACEERN
C=C(C)[C@]1(C)OC[C@H](CO)O1	306649871	572715831	/nfs/dbraw/zinc/71/58/31/572715831.db2.gz	CWTAZTHAPCBVAI-JGVFFNPUSA-N	0	0	158.197	0.686	10	30		ACEERN
C=C(C)C[C@H](O)[C@@H](CO)OC	307878293	572715889	/nfs/dbraw/zinc/71/58/89/572715889.db2.gz	PCDDFCFYGKOOQG-JGVFFNPUSA-N	0	0	160.213	0.321	10	30		ACEERN
C=C(C)C[C@H](O)[C@H](CO)OC	307878295	572715905	/nfs/dbraw/zinc/71/59/05/572715905.db2.gz	PCDDFCFYGKOOQG-YUMQZZPRSA-N	0	0	160.213	0.321	10	30		ACEERN
Cc1ccn(CC[C@@H](N)C#N)n1	70629847	572716052	/nfs/dbraw/zinc/71/60/52/572716052.db2.gz	AGDUJGHWANOFCS-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
C=C[C@H](O)C[C@H](O)[C@@H](C)OC	307877707	572716106	/nfs/dbraw/zinc/71/61/06/572716106.db2.gz	ONODKSRTDRVSGN-CSMHCCOUSA-N	0	0	160.213	0.319	10	30		ACEERN
N#Cc1cnc([C@@H]2CCOC2)nc1N	83718881	572716130	/nfs/dbraw/zinc/71/61/30/572716130.db2.gz	REMDDMMKOUORRZ-ZCFIWIBFSA-N	0	0	190.206	0.434	10	30		ACEERN
C[C@@H](C=O)CC[C@@H](O)C(C)(C)O	238437172	572716185	/nfs/dbraw/zinc/71/61/85/572716185.db2.gz	DPGHUBPIHGVMFK-HTQZYQBOSA-N	0	0	174.240	0.733	10	30		ACEERN
C=C(C)C[C@@H](O)[C@H](CO)OC	307878294	572716218	/nfs/dbraw/zinc/71/62/18/572716218.db2.gz	PCDDFCFYGKOOQG-SFYZADRCSA-N	0	0	160.213	0.321	10	30		ACEERN
CC#C[C@@]1(O)CCOC[C@H]1OC	306659296	572716227	/nfs/dbraw/zinc/71/62/27/572716227.db2.gz	LKPIQJBDUDUONE-RKDXNWHRSA-N	0	0	170.208	0.176	10	30		ACEERN
C=C(C)[C@@H]1CC(=O)O[C@H]1CO	306653058	572716232	/nfs/dbraw/zinc/71/62/32/572716232.db2.gz	GTYKUGZEZNIPDF-BQBZGAKWSA-N	0	0	156.181	0.487	10	30		ACEERN
CC(C)CC=NN[C@H](C)CO	307877261	572716368	/nfs/dbraw/zinc/71/63/68/572716368.db2.gz	ORJMWZJPVLYRPY-MRVPVSSYSA-N	0	0	158.245	0.989	10	30		ACEERN
CC#CC[C@H](C)[C@H]1OC(=O)N(C)[C@H]1O	306668512	572716388	/nfs/dbraw/zinc/71/63/88/572716388.db2.gz	KHMLZBJQKBTERR-YIZRAAEISA-N	0	0	197.234	0.805	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1C[C@@H](C)O	235228250	572716482	/nfs/dbraw/zinc/71/64/82/572716482.db2.gz	RNMAMCIQZMVAMZ-MRVPVSSYSA-N	0	0	192.218	0.409	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CC[C@@H](O)C1	306633153	572716556	/nfs/dbraw/zinc/71/65/56/572716556.db2.gz	QKAWCFDJTKDMQY-DJLDLDEBSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C[C@H](O)[C@H](C)OC	307877709	572716568	/nfs/dbraw/zinc/71/65/68/572716568.db2.gz	ONODKSRTDRVSGN-FXQIFTODSA-N	0	0	160.213	0.319	10	30		ACEERN
C[C@H](OC1(C#N)CCOCC1)[C@@H](C)O	235228434	572716644	/nfs/dbraw/zinc/71/66/44/572716644.db2.gz	FQQBHKUHRKICSF-BDAKNGLRSA-N	0	0	199.250	0.845	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[NH2+]C[C@H](C)C1	306688106	572717021	/nfs/dbraw/zinc/71/70/21/572717021.db2.gz	MJMFMTXHUCJKIF-SCZZXKLOSA-N	0	0	181.235	0.710	10	30		ACEERN
C=CCONC#N	306624293	572717052	/nfs/dbraw/zinc/71/70/52/572717052.db2.gz	FKDDEUPQDYNZSS-UHFFFAOYSA-N	0	0	98.105	0.175	10	30		ACEERN
C#CCC(=O)N1C[C@@H](C)C[C@@H](CO)C1	306693174	572717110	/nfs/dbraw/zinc/71/71/10/572717110.db2.gz	SNRUOAYAPZTJCZ-VHSXEESVSA-N	0	0	195.262	0.487	10	30		ACEERN
C[C@@H](C=O)CC[C@H](O)C(C)(C)O	238438108	572717958	/nfs/dbraw/zinc/71/79/58/572717958.db2.gz	DPGHUBPIHGVMFK-SFYZADRCSA-N	0	0	174.240	0.733	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](O)C[C@@H](C)C1	306679255	572717466	/nfs/dbraw/zinc/71/74/66/572717466.db2.gz	HMERWJCFQWJMTO-VGMNWLOBSA-N	0	0	199.250	0.328	10	30		ACEERN
C=CC[NH2+][C@H](C)C[P@@](=O)([O-])O	238442050	572717566	/nfs/dbraw/zinc/71/75/66/572717566.db2.gz	DDHWJHYPMMXSRB-ZCFIWIBFSA-N	0	0	179.156	0.328	10	30		ACEERN
C#C[C@@H](C)Oc1ccc(C#N)nn1	306624502	572717722	/nfs/dbraw/zinc/71/77/22/572717722.db2.gz	CEVJUTYVJSVSGL-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CC[C@@H](O)C1	306633154	572718028	/nfs/dbraw/zinc/71/80/28/572718028.db2.gz	QKAWCFDJTKDMQY-XHNCKOQMSA-N	0	0	183.251	0.838	10	30		ACEERN
CC1(C)OC[C@@H]([C@@H](O)C#CC2CC2)O1	306675449	572718192	/nfs/dbraw/zinc/71/81/92/572718192.db2.gz	SOKRKLGXDZXAPU-UWVGGRQHSA-N	0	0	196.246	0.912	10	30		ACEERN
C=C[C@]1(CO)[C@@H]2CCCO[C@@H]21	306696368	572718213	/nfs/dbraw/zinc/71/82/13/572718213.db2.gz	XHFHVCLLMLQCGV-VGMNWLOBSA-N	0	0	154.209	0.960	10	30		ACEERN
C=CCNC(=O)N1CCC(=O)C1	306613424	572718261	/nfs/dbraw/zinc/71/82/61/572718261.db2.gz	NTPXTNLPYBVAQZ-UHFFFAOYSA-N	0	0	168.196	0.157	10	30		ACEERN
C=C(C)C(=O)N[C@H](C)COC(C)=O	238439788	572720050	/nfs/dbraw/zinc/72/00/50/572720050.db2.gz	GBKLBWHCTZITAT-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
C[C@H](C=O)N(CC=O)C(=O)C(C)(C)C	238441208	572718489	/nfs/dbraw/zinc/71/84/89/572718489.db2.gz	RCEHBMBDGIGEAJ-MRVPVSSYSA-N	0	0	199.250	0.647	10	30		ACEERN
C[C@H](C=O)[C@@H](O)C(=O)c1cccn1C	238441742	572718602	/nfs/dbraw/zinc/71/86/02/572718602.db2.gz	CPDSIKZABABNFD-VXNVDRBHSA-N	0	0	195.218	0.404	10	30		ACEERN
C=CCCOC(=O)[C@H](C)C=O	238440009	572718782	/nfs/dbraw/zinc/71/87/82/572718782.db2.gz	XZBKIPRBWLIQQW-SSDOTTSWSA-N	0	0	156.181	0.941	10	30		ACEERN
O=C(CS)N[C@@H]1C[C@H]2CC[C@@H]1O2	87792420	572720098	/nfs/dbraw/zinc/72/00/98/572720098.db2.gz	CWUUCUJWGRAVQX-QYNIQEEDSA-N	0	0	187.264	0.352	10	30		ACEERN
C#CCON[C@@H](C)C#C	306693989	572718847	/nfs/dbraw/zinc/71/88/47/572718847.db2.gz	SBYJYNHWOMBLOR-ZETCQYMHSA-N	0	0	123.155	0.163	10	30		ACEERN
C[C@@H](C#N)N(C)CCn1cncn1	308098430	572718934	/nfs/dbraw/zinc/71/89/34/572718934.db2.gz	PLBFGGDNDGLQHF-QMMMGPOBSA-N	0	0	179.227	0.122	10	30		ACEERN
C/C=C/[C@@H]1O[C@H]1C#C[C@@H](C)O	306611902	572719007	/nfs/dbraw/zinc/71/90/07/572719007.db2.gz	HJKHTUJNPSAVNG-ORDVQYNKSA-N	0	0	152.193	0.714	10	30		ACEERN
N#CCN[C@@H]1C[C@H]2CC[C@@H]1O2	87792101	572719078	/nfs/dbraw/zinc/71/90/78/572719078.db2.gz	QZRWWRCZRKBCLQ-PRJMDXOYSA-N	0	0	152.197	0.419	10	30		ACEERN
C=C(C)[C@@H](O)[C@H]1CCC(=O)O1	306675744	572719104	/nfs/dbraw/zinc/71/91/04/572719104.db2.gz	UFZFZJWQXCNMAP-HTRCEHHLSA-N	0	0	156.181	0.629	10	30		ACEERN
COC(=O)c1cc(C=NO)c[nH]1	307882506	572719127	/nfs/dbraw/zinc/71/91/27/572719127.db2.gz	GKFSISZGFRMYRS-UHFFFAOYSA-N	0	0	168.152	0.609	10	30		ACEERN
C[C@@H](CCNCC#N)CNCC#N	238439306	572719168	/nfs/dbraw/zinc/71/91/68/572719168.db2.gz	AVZJDUGYNYZPTC-VIFPVBQESA-N	0	0	180.255	0.239	10	30		ACEERN
C=C[C@@H](OC)[C@H](O)[C@@H](C)CO	307881931	572719176	/nfs/dbraw/zinc/71/91/76/572719176.db2.gz	SHIQMNIXCAMIAB-XLPZGREQSA-N	0	0	160.213	0.177	10	30		ACEERN
C=CCOc1ncc(CO)cn1	308098706	572719188	/nfs/dbraw/zinc/71/91/88/572719188.db2.gz	FMIUKSPWUQKHMS-UHFFFAOYSA-N	0	0	166.180	0.534	10	30		ACEERN
C#CCC[NH2+]C[C@@H]1CC[C@@H](C(=O)[O-])O1	236434082	572719309	/nfs/dbraw/zinc/71/93/09/572719309.db2.gz	VORITRBOXVKJSQ-IUCAKERBSA-N	0	0	197.234	0.232	10	30		ACEERN
CC(C)(C)N1CCO[C@H](C=O)C1	117606621	572719323	/nfs/dbraw/zinc/71/93/23/572719323.db2.gz	CSDMKWVFIYZPIE-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
O=C(CS)N[C@H]1C[C@H]2CC[C@@H]1O2	87792421	572719344	/nfs/dbraw/zinc/71/93/44/572719344.db2.gz	CWUUCUJWGRAVQX-VQVTYTSYSA-N	0	0	187.264	0.352	10	30		ACEERN
C=C[C@@H]1[C@@H]2CC(=O)O[C@H]1OC=C2CO	306638499	572719635	/nfs/dbraw/zinc/71/96/35/572719635.db2.gz	CKGVGUVZIVTIAV-NQMVMOMDSA-N	0	0	196.202	0.584	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N[C@@H]1CCOC1	87786215	572719749	/nfs/dbraw/zinc/71/97/49/572719749.db2.gz	RXZGCEJIGLKJQJ-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@@H](C)N[S@](=O)C(C)C	306623536	572719779	/nfs/dbraw/zinc/71/97/79/572719779.db2.gz	XACFGWOUPFIFRK-GMSGAONNSA-N	0	0	159.254	0.670	10	30		ACEERN
N#CCN[C@H]1C[C@H]2CC[C@@H]1O2	87792102	572719833	/nfs/dbraw/zinc/71/98/33/572719833.db2.gz	QZRWWRCZRKBCLQ-CSMHCCOUSA-N	0	0	152.197	0.419	10	30		ACEERN
C=C[C@H](OC)[C@@H](O)[C@@H](C)CO	307881929	572719860	/nfs/dbraw/zinc/71/98/60/572719860.db2.gz	SHIQMNIXCAMIAB-FXQIFTODSA-N	0	0	160.213	0.177	10	30		ACEERN
C=C(Cl)Cn1nnnc1CC	306644894	572719865	/nfs/dbraw/zinc/71/98/65/572719865.db2.gz	BCHQGIMQOZGHDK-UHFFFAOYSA-N	0	0	172.619	0.988	10	30		ACEERN
C[C@@H](C#N)NCCCCN[C@@H](C)C#N	238439990	572720075	/nfs/dbraw/zinc/72/00/75/572720075.db2.gz	SVNCZHNFRZNBME-UWVGGRQHSA-N	0	0	194.282	0.770	10	30		ACEERN
C=CCO[C@@H]1O[C@@H](CO)C[C@@H]1C	238439479	572720151	/nfs/dbraw/zinc/72/01/51/572720151.db2.gz	WSVJYXAPQCTAGH-DJLDLDEBSA-N	0	0	172.224	0.932	10	30		ACEERN
C=C[C@@H]1OC(=O)O[C@H]1C[C@H](C)O	306659798	572720235	/nfs/dbraw/zinc/72/02/35/572720235.db2.gz	LZBZXTXMPYBNJP-ACZMJKKPSA-N	0	0	172.180	0.847	10	30		ACEERN
C=C[C@@H](OC)[C@@H](O)[C@@H](C)CO	307881930	572720342	/nfs/dbraw/zinc/72/03/42/572720342.db2.gz	SHIQMNIXCAMIAB-RNJXMRFFSA-N	0	0	160.213	0.177	10	30		ACEERN
C[C@H](C=O)[C@@H](O)C(=O)OC(C)(C)C	238441709	572720346	/nfs/dbraw/zinc/72/03/46/572720346.db2.gz	CZMWVIJAOHFLKF-RNFRBKRXSA-N	0	0	188.223	0.524	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@@H]1[C@@H](C)O	238438682	572720522	/nfs/dbraw/zinc/72/05/22/572720522.db2.gz	MCGYDNGEGNOQFR-GJMOJQLCSA-N	0	0	169.224	0.448	10	30		ACEERN
CCC[C@H](C#N)C(=O)N[C@@H]1CCOC1	87786218	572720585	/nfs/dbraw/zinc/72/05/85/572720585.db2.gz	RXZGCEJIGLKJQJ-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(C)(C)N1CCO[C@@H](C=O)C1	117606624	572720956	/nfs/dbraw/zinc/72/09/56/572720956.db2.gz	CSDMKWVFIYZPIE-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
COCCN1CCN(C)C[C@@H]1CC#N	250379502	572721000	/nfs/dbraw/zinc/72/10/00/572721000.db2.gz	LPICUMDBLBUFJG-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
COC1CC([C@H](O)C[C@@H]2CO2)C1	714536199	572721038	/nfs/dbraw/zinc/72/10/38/572721038.db2.gz	DGOIYHLTQICQPK-GEPGNKONSA-N	0	0	172.224	0.561	10	30		ACEERN
CC[C@@](C#N)(COC)N(C)C	70657435	572721084	/nfs/dbraw/zinc/72/10/84/572721084.db2.gz	NAAIYKAQQREPPI-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
C=C[C@@H](O)[C@@H](CC)OC(C)=O	307880896	572721085	/nfs/dbraw/zinc/72/10/85/572721085.db2.gz	RMQDTGREGAORKJ-HTQZYQBOSA-N	0	0	158.197	0.875	10	30		ACEERN
CCC[C@H](C#N)C(=O)N[C@H]1CCOC1	87786221	572721109	/nfs/dbraw/zinc/72/11/09/572721109.db2.gz	RXZGCEJIGLKJQJ-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(C)C(=O)CN1CCC[C@@H]1C#N	70662318	572721131	/nfs/dbraw/zinc/72/11/31/572721131.db2.gz	HGECLUDIFPTFDD-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CC#CCC[C@@H](O)c1cnnn1C	306622143	572721516	/nfs/dbraw/zinc/72/15/16/572721516.db2.gz	AOMQYULYEBVPOC-SECBINFHSA-N	0	0	179.223	0.652	10	30		ACEERN
C=C(CSC[C@@H](C)[NH3+])C(=O)[O-]	85309131	572721519	/nfs/dbraw/zinc/72/15/19/572721519.db2.gz	AAHQIYUGBMGRIJ-ZCFIWIBFSA-N	0	0	175.253	0.708	10	30		ACEERN
C=C[C@H](O)[C@H](CC)OC(C)=O	307880899	572721195	/nfs/dbraw/zinc/72/11/95/572721195.db2.gz	RMQDTGREGAORKJ-YUMQZZPRSA-N	0	0	158.197	0.875	10	30		ACEERN
Cn1cc(CN2CCC[C@@H]2C#N)cn1	70662391	572721199	/nfs/dbraw/zinc/72/11/99/572721199.db2.gz	AHFQMZCGXGGZJE-SNVBAGLBSA-N	0	0	190.250	0.908	10	30		ACEERN
C=CCNS(=O)(=O)C/C=C/C	307884640	572721202	/nfs/dbraw/zinc/72/12/02/572721202.db2.gz	TZWAUVIUNIPREY-HWKANZROSA-N	0	0	175.253	0.668	10	30		ACEERN
CC[C@@H](C)[N@@H+]1CCC[C@@H]1/C(N)=N/O	70661517	572721215	/nfs/dbraw/zinc/72/12/15/572721215.db2.gz	BXEDKBPRJLZBFI-HTQZYQBOSA-N	0	0	185.271	0.996	10	30		ACEERN
C=CCNS(=O)(=O)C/C=C\C	307884641	572721549	/nfs/dbraw/zinc/72/15/49/572721549.db2.gz	TZWAUVIUNIPREY-HYXAFXHYSA-N	0	0	175.253	0.668	10	30		ACEERN
C=C[C@H](O)[C@@H](CC)OC(C)=O	307880897	572721266	/nfs/dbraw/zinc/72/12/66/572721266.db2.gz	RMQDTGREGAORKJ-JGVFFNPUSA-N	0	0	158.197	0.875	10	30		ACEERN
C=C(CSC[C@H](C)[NH3+])C(=O)[O-]	85309129	572721341	/nfs/dbraw/zinc/72/13/41/572721341.db2.gz	AAHQIYUGBMGRIJ-LURJTMIESA-N	0	0	175.253	0.708	10	30		ACEERN
N/C(=N/O)[C@@H]1CCCN1C(=O)C1CC1	70661680	572721402	/nfs/dbraw/zinc/72/14/02/572721402.db2.gz	VKPQNJGBLOGDGM-ZETCQYMHSA-N	0	0	197.238	0.134	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)c1ccon1	70662156	572721424	/nfs/dbraw/zinc/72/14/24/572721424.db2.gz	XLQGOZTVQXNCSV-SSDOTTSWSA-N	0	0	191.190	0.803	10	30		ACEERN
N#C[C@H]1CCCN1[C@@H]1CCOC1	70662336	572721435	/nfs/dbraw/zinc/72/14/35/572721435.db2.gz	CGCJRPDCZJJXPT-RKDXNWHRSA-N	0	0	166.224	0.763	10	30		ACEERN
C#CCCC(=O)NCC(F)(F)CN	236180538	572721490	/nfs/dbraw/zinc/72/14/90/572721490.db2.gz	IDFQUNFOCRTNOG-UHFFFAOYSA-N	0	0	190.193	0.110	10	30		ACEERN
COC1CC([C@@H](O)C[C@@H]2CO2)C1	714536201	572721512	/nfs/dbraw/zinc/72/15/12/572721512.db2.gz	DGOIYHLTQICQPK-YNTFGVKOSA-N	0	0	172.224	0.561	10	30		ACEERN
CC(=O)C/C(C)=N\[C@H](C)CO	307884794	572721723	/nfs/dbraw/zinc/72/17/23/572721723.db2.gz	WADVIMAMTZDVBK-WRDFDADTSA-N	0	0	157.213	0.807	10	30		ACEERN
CC(=O)C/C(C)=N\[C@@H](C)CO	307884793	572721809	/nfs/dbraw/zinc/72/18/09/572721809.db2.gz	WADVIMAMTZDVBK-AXDULGOBSA-N	0	0	157.213	0.807	10	30		ACEERN
C#CCC[NH2+]C/C=C/C(=O)[O-]	236438237	572721814	/nfs/dbraw/zinc/72/18/14/572721814.db2.gz	QQLWCULSFYCGLB-SNAWJCMRSA-N	0	0	153.181	0.240	10	30		ACEERN
COC1CC([C@@H](O)C[C@H]2CO2)C1	714536200	572721849	/nfs/dbraw/zinc/72/18/49/572721849.db2.gz	DGOIYHLTQICQPK-PEBLOWIWSA-N	0	0	172.224	0.561	10	30		ACEERN
CC/C(COC)=N\O	70657539	572721865	/nfs/dbraw/zinc/72/18/65/572721865.db2.gz	KKIPBDNGPNYFMK-AATRIKPKSA-N	0	0	117.148	0.873	10	30		ACEERN
N#C[C@@H]1CCCN1[C@@H]1CCOC1	70662337	572721955	/nfs/dbraw/zinc/72/19/55/572721955.db2.gz	CGCJRPDCZJJXPT-DTWKUNHWSA-N	0	0	166.224	0.763	10	30		ACEERN
C#C[C@]1(O)COc2ccccc2C1	306696295	572722067	/nfs/dbraw/zinc/72/20/67/572722067.db2.gz	XDCJDMHFLXKZBK-LLVKDONJSA-N	0	0	174.199	0.986	10	30		ACEERN
Cc1n[nH]cc1C(=O)NC(C)(C)C#N	70651003	572722112	/nfs/dbraw/zinc/72/21/12/572722112.db2.gz	PDTUAXMWMAIXOY-UHFFFAOYSA-N	0	0	192.222	0.750	10	30		ACEERN
CC[C@](C#N)(COC)N(C)C	70657434	572722153	/nfs/dbraw/zinc/72/21/53/572722153.db2.gz	NAAIYKAQQREPPI-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
C=C(C)[C@@]1(C)OC[C@@H](CO)O1	306649886	572722155	/nfs/dbraw/zinc/72/21/55/572722155.db2.gz	CWTAZTHAPCBVAI-SFYZADRCSA-N	0	0	158.197	0.686	10	30		ACEERN
N#C[C@@H]1CCCN1Cc1ncccn1	70662488	572723729	/nfs/dbraw/zinc/72/37/29/572723729.db2.gz	OIHDNULGIKGBKM-VIFPVBQESA-N	0	0	188.234	0.965	10	30		ACEERN
C=C(Cl)C[NH2+]C/C=C/C(=O)[O-]	236438080	572722482	/nfs/dbraw/zinc/72/24/82/572722482.db2.gz	DHXCHJVMVMXOOX-NSCUHMNNSA-N	0	0	175.615	0.969	10	30		ACEERN
CCOC[C@H](O)CN1CCC[C@@H]1C#N	70662304	572722532	/nfs/dbraw/zinc/72/25/32/572722532.db2.gz	DIJBFYRQYXFWDV-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
N/C(=N/O)[C@H]1CCCN1C(=O)C1CC1	70661679	572722585	/nfs/dbraw/zinc/72/25/85/572722585.db2.gz	VKPQNJGBLOGDGM-SSDOTTSWSA-N	0	0	197.238	0.134	10	30		ACEERN
C=C(CS[C@H](C)C[NH3+])C(=O)[O-]	85300412	572722703	/nfs/dbraw/zinc/72/27/03/572722703.db2.gz	LIABVUJRMVPWRB-ZCFIWIBFSA-N	0	0	175.253	0.708	10	30		ACEERN
C=CC[C@@H]1O[C@@H](CO)C=C[C@H]1O	306688506	572722705	/nfs/dbraw/zinc/72/27/05/572722705.db2.gz	JIPILMQGMQHWTL-HLTSFMKQSA-N	0	0	170.208	0.239	10	30		ACEERN
CN(C)C(=O)CN1CCC[C@H]1C#N	70662319	572722784	/nfs/dbraw/zinc/72/27/84/572722784.db2.gz	HGECLUDIFPTFDD-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C#CCC[NH2+][C@@H]1CC[C@H]1C(=O)[O-]	236437964	572722832	/nfs/dbraw/zinc/72/28/32/572722832.db2.gz	XHKSKUICAOFXTL-HTQZYQBOSA-N	0	0	167.208	0.463	10	30		ACEERN
Cn1cc(CN2CCC[C@H]2C#N)cn1	70662392	572722912	/nfs/dbraw/zinc/72/29/12/572722912.db2.gz	AHFQMZCGXGGZJE-JTQLQIEISA-N	0	0	190.250	0.908	10	30		ACEERN
C#CCOC(=O)N1CCC(C)(O)CC1	306644764	572722920	/nfs/dbraw/zinc/72/29/20/572722920.db2.gz	DUVFSMDRWZLILK-UHFFFAOYSA-N	0	0	197.234	0.603	10	30		ACEERN
C=CCNC(=O)[C@H](C)OC(=O)C(=C)C	238455455	572722981	/nfs/dbraw/zinc/72/29/81/572722981.db2.gz	SCEWQSLMDPYRLH-QMMMGPOBSA-N	0	0	197.234	0.796	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)c1ccon1	70662157	572722994	/nfs/dbraw/zinc/72/29/94/572722994.db2.gz	XLQGOZTVQXNCSV-ZETCQYMHSA-N	0	0	191.190	0.803	10	30		ACEERN
C=CCC[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])O1	236437147	572723065	/nfs/dbraw/zinc/72/30/65/572723065.db2.gz	NVORVZNZZSIUTE-BDAKNGLRSA-N	0	0	199.250	0.784	10	30		ACEERN
COc1cncc(CC#N)n1	70652193	572723113	/nfs/dbraw/zinc/72/31/13/572723113.db2.gz	WSFHYZXUUHKENS-UHFFFAOYSA-N	0	0	149.153	0.551	10	30		ACEERN
CC#C[C@]1(O)C[C@H](C)O[C@H]1C	306617944	572723141	/nfs/dbraw/zinc/72/31/41/572723141.db2.gz	RSAQOGDKBBCEML-CIUDSAMLSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CCC[C@]1(C)O[C@H]1CO	306693317	572723173	/nfs/dbraw/zinc/72/31/73/572723173.db2.gz	RCQCMYFAFGSABB-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
C=C[C@@H](O)C[C@@H](C)OC(C)=O	238451238	572723177	/nfs/dbraw/zinc/72/31/77/572723177.db2.gz	MCXNJYCGINXFRW-HTRCEHHLSA-N	0	0	158.197	0.875	10	30		ACEERN
C#CC(=O)N1CCC[C@H]2COC[C@H]21	306608090	572723341	/nfs/dbraw/zinc/72/33/41/572723341.db2.gz	VKESCFNMRQFVGZ-DTWKUNHWSA-N	0	0	179.219	0.257	10	30		ACEERN
C#C[C@H](C)N1C(=O)[C@@H]2CC[C@H]2C1=O	306630460	572723384	/nfs/dbraw/zinc/72/33/84/572723384.db2.gz	FHAMAKNQJZTLAN-XLPZGREQSA-N	0	0	177.203	0.403	10	30		ACEERN
CC1(C)OC[C@H]([C@@H](O)C#CC2CC2)O1	306675450	572723399	/nfs/dbraw/zinc/72/33/99/572723399.db2.gz	SOKRKLGXDZXAPU-VHSXEESVSA-N	0	0	196.246	0.912	10	30		ACEERN
C#C[C@@H]1C[C@@H](O)CC[C@]1(C)O	306690010	572723416	/nfs/dbraw/zinc/72/34/16/572723416.db2.gz	LPKWXOUUBVSXAW-VGMNWLOBSA-N	0	0	154.209	0.532	10	30		ACEERN
COc1ccc(CNN)cc1C#N	83730085	572723480	/nfs/dbraw/zinc/72/34/80/572723480.db2.gz	KPYVJBOHKFUTNI-UHFFFAOYSA-N	0	0	177.207	0.530	10	30		ACEERN
C#CCC[NH2+]C[C@H]1CC[C@@H](C(=O)[O-])O1	236437138	572723569	/nfs/dbraw/zinc/72/35/69/572723569.db2.gz	VORITRBOXVKJSQ-BDAKNGLRSA-N	0	0	197.234	0.232	10	30		ACEERN
C=CCON(C)C(=O)C=C(C)N	307885089	572723593	/nfs/dbraw/zinc/72/35/93/572723593.db2.gz	RSFJXMQPWIKAPG-VOTSOKGWSA-N	0	0	170.212	0.425	10	30		ACEERN
N#CCN1CCCC[C@H]1C#N	70662709	572723604	/nfs/dbraw/zinc/72/36/04/572723604.db2.gz	PUJVTJOEGFGTSB-QMMMGPOBSA-N	0	0	149.197	0.888	10	30		ACEERN
C=CCC(=O)N1C[C@@H](C)C[C@H](O)C1	306687439	572723630	/nfs/dbraw/zinc/72/36/30/572723630.db2.gz	LKXFTBGFCOKNPJ-IUCAKERBSA-N	0	0	183.251	0.792	10	30		ACEERN
C#CCN1CCCC[C@@H]1C#N	70662669	572723656	/nfs/dbraw/zinc/72/36/56/572723656.db2.gz	DZINESRVPCIWDS-SECBINFHSA-N	0	0	148.209	0.998	10	30		ACEERN
C#CC[C@]1(O)CCOC[C@@H]1OC	306641467	572723657	/nfs/dbraw/zinc/72/36/57/572723657.db2.gz	MIVFLOGOSDHIGZ-IUCAKERBSA-N	0	0	170.208	0.176	10	30		ACEERN
COC(=O)CN1CCCC[C@H]1C#N	70662644	572723687	/nfs/dbraw/zinc/72/36/87/572723687.db2.gz	ONWMEXUYCOZTJS-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
N#C[C@H]1CCCN1Cc1ncccn1	70662487	572723701	/nfs/dbraw/zinc/72/37/01/572723701.db2.gz	OIHDNULGIKGBKM-SECBINFHSA-N	0	0	188.234	0.965	10	30		ACEERN
C=CC[C@@H]1O[C@H](CO)C=C[C@@H]1O	306688505	572723703	/nfs/dbraw/zinc/72/37/03/572723703.db2.gz	JIPILMQGMQHWTL-CIUDSAMLSA-N	0	0	170.208	0.239	10	30		ACEERN
C[C@@H](CN1CCCC[C@@H]1C#N)C(N)=O	70662745	572723760	/nfs/dbraw/zinc/72/37/60/572723760.db2.gz	IFJHROSSUQPHGX-DTWKUNHWSA-N	0	0	195.266	0.486	10	30		ACEERN
N#C[C@@H]1CCCCN1[C@@H]1CCOC1=O	70662743	572723802	/nfs/dbraw/zinc/72/38/02/572723802.db2.gz	HJDRCMXRUKEHSY-DTWKUNHWSA-N	0	0	194.234	0.680	10	30		ACEERN
C[C@@H](O)CN1CCC[C@@H]1C#N	70662494	572723812	/nfs/dbraw/zinc/72/38/12/572723812.db2.gz	PMRQJPIHHHCMPJ-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCCC[C@@H]1C#N	70662656	572723836	/nfs/dbraw/zinc/72/38/36/572723836.db2.gz	YVSAYSGLVQKWFT-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)O	306648632	572723951	/nfs/dbraw/zinc/72/39/51/572723951.db2.gz	GWBYBPDCGNWCRZ-RXMQYKEDSA-N	0	0	145.158	0.035	10	30		ACEERN
C[C@H](CN1CCCC[C@@H]1C#N)C(N)=O	70662746	572723880	/nfs/dbraw/zinc/72/38/80/572723880.db2.gz	IFJHROSSUQPHGX-RKDXNWHRSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@H](CN1CCC[C@@H]1C#N)C(N)=O	70662482	572723895	/nfs/dbraw/zinc/72/38/95/572723895.db2.gz	KUGUSHBTPCUFHP-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1ccns1	306601207	572723901	/nfs/dbraw/zinc/72/39/01/572723901.db2.gz	CBRCXBQASOXBBZ-ZCFIWIBFSA-N	0	0	180.232	0.676	10	30		ACEERN
CC(=O)C[C@@H](C)[C@H](C#N)C(N)=O	238454631	572723938	/nfs/dbraw/zinc/72/39/38/572723938.db2.gz	UEKONLIRMVTLNJ-VDTYLAMSSA-N	0	0	168.196	0.227	10	30		ACEERN
C[C@@H](CN1CCC[C@@H]1C#N)C(N)=O	70662481	572723941	/nfs/dbraw/zinc/72/39/41/572723941.db2.gz	KUGUSHBTPCUFHP-JGVFFNPUSA-N	0	0	181.239	0.096	10	30		ACEERN
N#C[C@@H]1CCCCN1CCCO	70662641	572723955	/nfs/dbraw/zinc/72/39/55/572723955.db2.gz	QXNBPLSQBQAICO-VIFPVBQESA-N	0	0	168.240	0.747	10	30		ACEERN
C[C@H](O)CN1CCC[C@@H]1C#N	70662493	572723969	/nfs/dbraw/zinc/72/39/69/572723969.db2.gz	PMRQJPIHHHCMPJ-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
COC(=O)CN1CCCC[C@@H]1C#N	70662643	572724019	/nfs/dbraw/zinc/72/40/19/572724019.db2.gz	ONWMEXUYCOZTJS-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
N#C[C@H]1CCCCN1[C@@H]1CCOC1=O	70662744	572724052	/nfs/dbraw/zinc/72/40/52/572724052.db2.gz	HJDRCMXRUKEHSY-RKDXNWHRSA-N	0	0	194.234	0.680	10	30		ACEERN
C#CCN1CCCC[C@H]1C#N	70662670	572724112	/nfs/dbraw/zinc/72/41/12/572724112.db2.gz	DZINESRVPCIWDS-VIFPVBQESA-N	0	0	148.209	0.998	10	30		ACEERN
N#C[C@H]1CCCCN1CCCO	70662642	572724125	/nfs/dbraw/zinc/72/41/25/572724125.db2.gz	QXNBPLSQBQAICO-SECBINFHSA-N	0	0	168.240	0.747	10	30		ACEERN
C#CCSCc1ncnn1C	306635259	572724076	/nfs/dbraw/zinc/72/40/76/572724076.db2.gz	ZBNCXKGLSSFCBR-UHFFFAOYSA-N	0	0	167.237	0.682	10	30		ACEERN
N#CCN1CCCC[C@@H]1C#N	70662710	572724182	/nfs/dbraw/zinc/72/41/82/572724182.db2.gz	PUJVTJOEGFGTSB-MRVPVSSYSA-N	0	0	149.197	0.888	10	30		ACEERN
CO[C@H](CNCC#N)C1CC1	116519886	572724198	/nfs/dbraw/zinc/72/41/98/572724198.db2.gz	JJTVVMXLJGZTTJ-MRVPVSSYSA-N	0	0	154.213	0.525	10	30		ACEERN
CNC(=O)[C@H](C)N1CCCC[C@@H]1C#N	70662655	572724215	/nfs/dbraw/zinc/72/42/15/572724215.db2.gz	YVSAYSGLVQKWFT-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CC[C@H](CO)OCOCCOC	116521285	572724221	/nfs/dbraw/zinc/72/42/21/572724221.db2.gz	ANPXCIONZZNVDW-SECBINFHSA-N	0	0	190.239	0.561	10	30		ACEERN
C=CCC[NH2+]C/C=C/C(=O)[O-]	236438375	572724322	/nfs/dbraw/zinc/72/43/22/572724322.db2.gz	XPMGAQSSPKFHAI-SNAWJCMRSA-N	0	0	155.197	0.793	10	30		ACEERN
C#C[C@H](COCc1ccccc1)NN	306644091	572724501	/nfs/dbraw/zinc/72/45/01/572724501.db2.gz	YMWTWSICBSFFFU-LLVKDONJSA-N	0	0	190.246	0.668	10	30		ACEERN
CC(C)(C=NO)SC(=S)NN	254398532	572724507	/nfs/dbraw/zinc/72/45/07/572724507.db2.gz	MXXPCXXXGPCGAN-UHFFFAOYSA-N	0	0	193.297	0.706	10	30		ACEERN
COC(=O)/C=C\[C@@H]1O[C@@H]1C[C@H](C)O	209667795	572727157	/nfs/dbraw/zinc/72/71/57/572727157.db2.gz	WYJJAYHPJCHMJN-ZLWARICISA-N	0	0	186.207	0.254	10	30		ACEERN
CC(=O)[C@H](C)CC(=O)OCC#N	238452260	572724560	/nfs/dbraw/zinc/72/45/60/572724560.db2.gz	SXVCMUZLMQTPQN-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
Cc1ccn(C[C@H](C)/C(N)=N/O)n1	70685436	572724570	/nfs/dbraw/zinc/72/45/70/572724570.db2.gz	VIHUTXFBIKYODP-LURJTMIESA-N	0	0	182.227	0.574	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](O)C[C@@H](C)C1	306679254	572724611	/nfs/dbraw/zinc/72/46/11/572724611.db2.gz	HMERWJCFQWJMTO-HRDYMLBCSA-N	0	0	199.250	0.328	10	30		ACEERN
C=C1COC(=O)C2=C[C@@H](O)C[C@@H]12	306686806	572724620	/nfs/dbraw/zinc/72/46/20/572724620.db2.gz	GRMWOGHJVSNQTB-BQBZGAKWSA-N	0	0	166.176	0.407	10	30		ACEERN
C[C@H](C=O)C[C@H]1CC(=O)O[C@H]1C=O	308105411	572724684	/nfs/dbraw/zinc/72/46/84/572724684.db2.gz	JJJMZLZRWGGJMR-FXQIFTODSA-N	0	0	184.191	0.342	10	30		ACEERN
CC(=O)C[C@@H](C)[C@@H](C#N)C(N)=O	238454439	572724718	/nfs/dbraw/zinc/72/47/18/572724718.db2.gz	UEKONLIRMVTLNJ-IYSWYEEDSA-N	0	0	168.196	0.227	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1ccc(C)n1	70685429	572724757	/nfs/dbraw/zinc/72/47/57/572724757.db2.gz	JQPLTJWEFZYZOJ-SSDOTTSWSA-N	0	0	182.227	0.889	10	30		ACEERN
CN(C)C=Nc1occc1C(N)=O	254342377	572724887	/nfs/dbraw/zinc/72/48/87/572724887.db2.gz	ILWCTEIVEMGNQF-UHFFFAOYSA-N	0	0	181.195	0.600	10	30		ACEERN
CC#C[C@]1(O)CCCOC1	306655646	572724922	/nfs/dbraw/zinc/72/49/22/572724922.db2.gz	YPCUDISFQPYZOX-QMMMGPOBSA-N	0	0	140.182	0.551	10	30		ACEERN
Cc1ccn([C@H](C)C/C(N)=N/O)n1	70685442	572725027	/nfs/dbraw/zinc/72/50/27/572725027.db2.gz	LLJMAOFSDBCDAU-SSDOTTSWSA-N	0	0	182.227	0.889	10	30		ACEERN
C#CCCC(=O)Nc1ncccn1	306690403	572725042	/nfs/dbraw/zinc/72/50/42/572725042.db2.gz	MKBWXXVYUFWRBI-UHFFFAOYSA-N	0	0	175.191	0.829	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)CO	306688562	572725059	/nfs/dbraw/zinc/72/50/59/572725059.db2.gz	JOZCDTLHBBXQLF-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
C#Cc1ccc2nc(C)c(C#N)n2n1	306652588	572725065	/nfs/dbraw/zinc/72/50/65/572725065.db2.gz	INVRWMIOHGLQCP-UHFFFAOYSA-N	0	0	182.186	0.891	10	30		ACEERN
CC(=O)O[C@@H](C)C(=O)C=CO	238457595	572725276	/nfs/dbraw/zinc/72/52/76/572725276.db2.gz	WJIREOSWDYCWPX-YFKPBYRVSA-N	0	0	158.153	0.096	10	30		ACEERN
C=C1C[C@@]2(C)C[C@H](O)[C@@H]1[C@@H]2O	306681348	572725327	/nfs/dbraw/zinc/72/53/27/572725327.db2.gz	NVAKUBBWPKVONG-KZVJFYERSA-N	0	0	154.209	0.694	10	30		ACEERN
C#CCN(C)C(=O)c1cccc(N)n1	306662274	572725337	/nfs/dbraw/zinc/72/53/37/572725337.db2.gz	PKFZMRVTFLRGJI-UHFFFAOYSA-N	0	0	189.218	0.369	10	30		ACEERN
CC#C[C@]1(O)CCO[C@@H](C)C1	306651526	572725386	/nfs/dbraw/zinc/72/53/86/572725386.db2.gz	GBGWSZLOPITVTQ-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
CO[C@@H](CNCC#N)C1CC1	116519883	572725393	/nfs/dbraw/zinc/72/53/93/572725393.db2.gz	JJTVVMXLJGZTTJ-QMMMGPOBSA-N	0	0	154.213	0.525	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CC[C@H](O)C1	306633187	572725394	/nfs/dbraw/zinc/72/53/94/572725394.db2.gz	QKAWCFDJTKDMQY-YIZRAAEISA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@@H]1CC[C@@H]2[C@H](CO)C(=O)C[C@]12O	306670479	572725400	/nfs/dbraw/zinc/72/54/00/572725400.db2.gz	LXFFBQUNDFDHKJ-LOKLDPHHSA-N	0	0	196.246	0.511	10	30		ACEERN
CC#C[C@H](O)c1c(C)cnn1C	306605770	572725406	/nfs/dbraw/zinc/72/54/06/572725406.db2.gz	QHPMTEHKHRYLPU-QMMMGPOBSA-N	0	0	164.208	0.785	10	30		ACEERN
C#CCN1C[C@H](F)C[C@H]1CO	306626966	572725423	/nfs/dbraw/zinc/72/54/23/572725423.db2.gz	IIHUYSZYISAPDM-SFYZADRCSA-N	0	0	157.188	0.024	10	30		ACEERN
C#CC[NH2+][C@@H]1CCC(=O)NC12CCC2	306626096	572725465	/nfs/dbraw/zinc/72/54/65/572725465.db2.gz	HPTUTMKZCXPBFK-SECBINFHSA-N	0	0	192.262	0.411	10	30		ACEERN
C#CCONCCCF	306601296	572725493	/nfs/dbraw/zinc/72/54/93/572725493.db2.gz	ULONGLKRZQHSDY-UHFFFAOYSA-N	0	0	131.150	0.500	10	30		ACEERN
C=C[C@H]1O[C@]1(C)CO	306635651	572725514	/nfs/dbraw/zinc/72/55/14/572725514.db2.gz	LJSFJGBTVCVOLY-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
C#C[C@H](C)OCC#CCO	306680485	572725555	/nfs/dbraw/zinc/72/55/55/572725555.db2.gz	LBKXWPVRGLLOPA-QMMMGPOBSA-N	0	0	138.166	0.020	10	30		ACEERN
C[C@H](O)[C@@H](C)O[P@@](N)(=O)CC#N	238456492	572725559	/nfs/dbraw/zinc/72/55/59/572725559.db2.gz	JSOUFTWOVNQOCP-MQNJHXBQSA-N	0	0	192.155	0.448	10	30		ACEERN
C=CCOc1ncnc(N)c1[N+](=O)[O-]	87840053	572725590	/nfs/dbraw/zinc/72/55/90/572725590.db2.gz	NFGIEJFZEJVUJG-UHFFFAOYSA-N	0	0	196.166	0.532	10	30		ACEERN
C=C(CSCCC[NH3+])C(=O)[O-]	85314504	572725744	/nfs/dbraw/zinc/72/57/44/572725744.db2.gz	ORRGHKDJLKFFIW-UHFFFAOYSA-N	0	0	175.253	0.709	10	30		ACEERN
ON=C1CCC[C@@H]1NO	254398625	572725890	/nfs/dbraw/zinc/72/58/90/572725890.db2.gz	OOQCVXZJYNDSOM-BYPYZUCNSA-N	0	0	130.147	0.348	10	30		ACEERN
Cc1ccn([C@@H](C)C/C(N)=N/O)n1	70685439	572726024	/nfs/dbraw/zinc/72/60/24/572726024.db2.gz	LLJMAOFSDBCDAU-ZETCQYMHSA-N	0	0	182.227	0.889	10	30		ACEERN
C=CCOc1nc(NC)nc(OC)n1	87840037	572726124	/nfs/dbraw/zinc/72/61/24/572726124.db2.gz	UIVOYDYUCCASCP-UHFFFAOYSA-N	0	0	196.210	0.487	10	30		ACEERN
C[C@H](C=O)C[C@@H]1CC(=O)O[C@H]1C=O	308105413	572726261	/nfs/dbraw/zinc/72/62/61/572726261.db2.gz	JJJMZLZRWGGJMR-RNJXMRFFSA-N	0	0	184.191	0.342	10	30		ACEERN
CC(=O)O[C@@H](C)[C@H](C=O)OC(C)=O	238458141	572726296	/nfs/dbraw/zinc/72/62/96/572726296.db2.gz	DJBAQAJPSNNLRL-XNCJUZBTSA-N	0	0	188.179	0.069	10	30		ACEERN
CC#CCN1CCOC[C@]1(C)CO	306662505	572726976	/nfs/dbraw/zinc/72/69/76/572726976.db2.gz	PSZUVFPNRYTUBQ-JTQLQIEISA-N	0	0	183.251	0.093	10	30		ACEERN
COCOCCCC#CC=O	196671671	572726568	/nfs/dbraw/zinc/72/65/68/572726568.db2.gz	OZMCNRVXEZVXQD-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
ON=C1CCC[C@H]1NO	254398626	572726605	/nfs/dbraw/zinc/72/66/05/572726605.db2.gz	OOQCVXZJYNDSOM-SCSAIBSYSA-N	0	0	130.147	0.348	10	30		ACEERN
Cc1ccn(C[C@@H](C)/C(N)=N/O)n1	70685433	572726628	/nfs/dbraw/zinc/72/66/28/572726628.db2.gz	VIHUTXFBIKYODP-ZCFIWIBFSA-N	0	0	182.227	0.574	10	30		ACEERN
C#C[C@@H](C)Oc1nc(NN)ncc1F	235235512	572726708	/nfs/dbraw/zinc/72/67/08/572726708.db2.gz	AUJSJVGUXJQDPR-RXMQYKEDSA-N	0	0	196.185	0.302	10	30		ACEERN
Cc1ccnn1CC/C(N)=N/O	70685458	572726758	/nfs/dbraw/zinc/72/67/58/572726758.db2.gz	HNJCRIBPVGBUMN-UHFFFAOYSA-N	0	0	168.200	0.328	10	30		ACEERN
CCCCON=C(C#N)C(N)=O	307885505	572726784	/nfs/dbraw/zinc/72/67/84/572726784.db2.gz	RYIKKYWQRTYOPH-UHFFFAOYSA-N	0	0	169.184	0.168	10	30		ACEERN
CC[C@H](CS)[C@H](O)[C@H](C)CO	307886046	572726839	/nfs/dbraw/zinc/72/68/39/572726839.db2.gz	XFWBPFSKPRMTPU-BWZBUEFSSA-N	0	0	178.297	0.932	10	30		ACEERN
C=C(CSC[C@@H](C)C[NH3+])C(=O)[O-]	85319581	572726865	/nfs/dbraw/zinc/72/68/65/572726865.db2.gz	NEKRGLHQDLNPOG-LURJTMIESA-N	0	0	189.280	0.955	10	30		ACEERN
CC#C[C@@]1(O)CCO[C@@H](C)C1	306651525	572726909	/nfs/dbraw/zinc/72/69/09/572726909.db2.gz	GBGWSZLOPITVTQ-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
CCn1nccc1C=NNC(N)=S	308104815	572726958	/nfs/dbraw/zinc/72/69/58/572726958.db2.gz	DTHCEVJEIJAQAI-UHFFFAOYSA-N	0	0	197.267	0.070	10	30		ACEERN
C=C(CSC[C@H](C)C[NH3+])C(=O)[O-]	85319582	572726959	/nfs/dbraw/zinc/72/69/59/572726959.db2.gz	NEKRGLHQDLNPOG-ZCFIWIBFSA-N	0	0	189.280	0.955	10	30		ACEERN
C=CC[C@]1(CO)[C@@H](O)CC[C@H]1O	306645215	572726984	/nfs/dbraw/zinc/72/69/84/572726984.db2.gz	BCDQJTSQBRXETD-AYMMMOKOSA-N	0	0	172.224	0.057	10	30		ACEERN
N#CCCCC[C@@H](O)CCO	307886237	572726986	/nfs/dbraw/zinc/72/69/86/572726986.db2.gz	XKWRYKBZGZSBHA-MRVPVSSYSA-N	0	0	157.213	0.814	10	30		ACEERN
C=CCC(=O)N1C[C@@H](C)C[C@@H](O)C1	306687438	572727177	/nfs/dbraw/zinc/72/71/77/572727177.db2.gz	LKXFTBGFCOKNPJ-DTWKUNHWSA-N	0	0	183.251	0.792	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1ccc(C)n1	70685427	572727214	/nfs/dbraw/zinc/72/72/14/572727214.db2.gz	JQPLTJWEFZYZOJ-ZETCQYMHSA-N	0	0	182.227	0.889	10	30		ACEERN
C=C1CC[C@@H]2[C@H](CO)[C@@H](O)[C@@H]12	306674244	572727291	/nfs/dbraw/zinc/72/72/91/572727291.db2.gz	PWSOQGIILYWHDZ-RYPBNFRJSA-N	0	0	154.209	0.552	10	30		ACEERN
CON=C(Cl)c1nonc1N	254396731	572727393	/nfs/dbraw/zinc/72/73/93/572727393.db2.gz	CDGXWCQVBIJQJM-UHFFFAOYSA-N	0	0	176.563	0.199	10	30		ACEERN
C=CCCOc1cc(N)nc(N)n1	87840541	572727457	/nfs/dbraw/zinc/72/74/57/572727457.db2.gz	XLTDTSZAFQQWKE-UHFFFAOYSA-N	0	0	180.211	0.596	10	30		ACEERN
C#CCN(C)C(=O)C(=C)Cl	306606244	572727476	/nfs/dbraw/zinc/72/74/76/572727476.db2.gz	GXLOCZYCUJSRAE-UHFFFAOYSA-N	0	0	157.600	0.831	10	30		ACEERN
C#C[C@@]1(OC)CCCC[C@@H]1O	306676694	572727481	/nfs/dbraw/zinc/72/74/81/572727481.db2.gz	WWJNGIALIHOBEG-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C(C)C[C@H](O)[C@@H](C)O	235235802	572727664	/nfs/dbraw/zinc/72/76/64/572727664.db2.gz	BDIZQVREGVYPKB-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
N#CCCCC[C@H](O)CCO	307886238	572727760	/nfs/dbraw/zinc/72/77/60/572727760.db2.gz	XKWRYKBZGZSBHA-QMMMGPOBSA-N	0	0	157.213	0.814	10	30		ACEERN
C=C[C@@](C)(O)CCC[C@](C)(O)CO	238467920	572727848	/nfs/dbraw/zinc/72/78/48/572727848.db2.gz	GBVCWCPIBSIBPB-ZJUUUORDSA-N	0	0	188.267	0.837	10	30		ACEERN
C#C[C@@H](C)Oc1c(C=O)c(C)nn1C	235236632	572727852	/nfs/dbraw/zinc/72/78/52/572727852.db2.gz	IWFLCEBQVKCEGG-SSDOTTSWSA-N	0	0	192.218	0.942	10	30		ACEERN
CC(C)(C)CS(=O)(=O)NCC#N	70712147	572727868	/nfs/dbraw/zinc/72/78/68/572727868.db2.gz	VUTRBHVDLZENOE-UHFFFAOYSA-N	0	0	190.268	0.475	10	30		ACEERN
C#C[C@H](C)Oc1ccc(C#N)nn1	306624503	572727935	/nfs/dbraw/zinc/72/79/35/572727935.db2.gz	CEVJUTYVJSVSGL-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
C=CCC(=O)N1C[C@H](C)C[C@@H](O)C1	306687440	572727946	/nfs/dbraw/zinc/72/79/46/572727946.db2.gz	LKXFTBGFCOKNPJ-RKDXNWHRSA-N	0	0	183.251	0.792	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)C(C)(C)O	306679861	572728016	/nfs/dbraw/zinc/72/80/16/572728016.db2.gz	JBNVKJKOAAJZTA-JTQLQIEISA-N	0	0	183.251	0.675	10	30		ACEERN
N#CCN(C(N)=O)C1CCCC1	70714946	572728021	/nfs/dbraw/zinc/72/80/21/572728021.db2.gz	GBZUQAIOKDRQBJ-UHFFFAOYSA-N	0	0	167.212	0.833	10	30		ACEERN
CCN(CCC#N)c1ccnc(N)n1	87823886	572728265	/nfs/dbraw/zinc/72/82/65/572728265.db2.gz	XUVFDVVUSDMDOQ-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
CC(C)CS(=O)(=O)NCC#N	70712146	572728304	/nfs/dbraw/zinc/72/83/04/572728304.db2.gz	VBRAVOVKKJGIIA-UHFFFAOYSA-N	0	0	176.241	0.085	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H](C)CF	306645224	572728318	/nfs/dbraw/zinc/72/83/18/572728318.db2.gz	BCIXFBMMLOUTHU-NKWVEPMBSA-N	0	0	172.203	0.665	10	30		ACEERN
COC(=O)/C=C/[C@@H]1O[C@@H]1C[C@H](C)O	209667830	572728324	/nfs/dbraw/zinc/72/83/24/572728324.db2.gz	WYJJAYHPJCHMJN-HHJJNUARSA-N	0	0	186.207	0.254	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(C)nn1	306659606	572728364	/nfs/dbraw/zinc/72/83/64/572728364.db2.gz	PFJLVHBQVPYUOP-MRVPVSSYSA-N	0	0	176.223	0.313	10	30		ACEERN
CC#CC[C@@H](O)Cn1cc(C)cn1	306650274	572728404	/nfs/dbraw/zinc/72/84/04/572728404.db2.gz	FHMDUYMDEWYNGU-SNVBAGLBSA-N	0	0	178.235	0.966	10	30		ACEERN
C=C[C@](C)(O)CCC[C@](C)(O)CO	238467907	572728443	/nfs/dbraw/zinc/72/84/43/572728443.db2.gz	GBVCWCPIBSIBPB-UWVGGRQHSA-N	0	0	188.267	0.837	10	30		ACEERN
CCN(CCC#N)c1cc(N)ncn1	87823835	572728446	/nfs/dbraw/zinc/72/84/46/572728446.db2.gz	NZDHSYLGNXTMDK-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
C#CCOC(=O)N1CCC(=O)[C@@H](C)C1	306692735	572728451	/nfs/dbraw/zinc/72/84/51/572728451.db2.gz	SANQMZGHQKYRBI-QMMMGPOBSA-N	0	0	195.218	0.667	10	30		ACEERN
CC1(C)CC(=NO)C(=O)C(C)(C)N1	254349692	572728483	/nfs/dbraw/zinc/72/84/83/572728483.db2.gz	GTUIUAIIFKBWBO-UHFFFAOYSA-N	0	0	184.239	0.936	10	30		ACEERN
CCN(CC#N)CCC(C)=O	307890938	572730561	/nfs/dbraw/zinc/73/05/61/572730561.db2.gz	ZJUGVCCAMCIKEB-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
COC(=O)N(CC#N)C(C)C	70714967	572728541	/nfs/dbraw/zinc/72/85/41/572728541.db2.gz	ZJCZAUSGSLUNAV-UHFFFAOYSA-N	0	0	156.185	0.987	10	30		ACEERN
CC#C[C@]1(O)C[C@H](C)O[C@@H]1C	306617947	572728624	/nfs/dbraw/zinc/72/86/24/572728624.db2.gz	RSAQOGDKBBCEML-YIZRAAEISA-N	0	0	154.209	0.938	10	30		ACEERN
COCCOCCC[C@@H]1CO1	307886526	572728627	/nfs/dbraw/zinc/72/86/27/572728627.db2.gz	VTOMZCIPSCGFIR-MRVPVSSYSA-N	0	0	160.213	0.828	10	30		ACEERN
Cc1nc[nH]c1CNC[C@H](C)C#N	54797605	572729251	/nfs/dbraw/zinc/72/92/51/572729251.db2.gz	BLLWVANRTIQFCZ-SSDOTTSWSA-N	0	0	178.239	0.967	10	30		ACEERN
CO[C@H]1CCN(C[C@@H](C)C#N)C1	234805356	572728667	/nfs/dbraw/zinc/72/86/67/572728667.db2.gz	OFWFIDITPRUONQ-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
C#C[C@@H](C)Oc1ncc(C=O)cn1	235236856	572728697	/nfs/dbraw/zinc/72/86/97/572728697.db2.gz	SMDHKRLIXDBAMA-SSDOTTSWSA-N	0	0	176.175	0.690	10	30		ACEERN
C=C[C@@H](O)C[C@H](O)C(C)C	207945448	572734947	/nfs/dbraw/zinc/73/49/47/572734947.db2.gz	HOKSBAQJQZRSGQ-SFYZADRCSA-N	0	0	144.214	0.940	10	30		ACEERN
CC(C)(C)OC(=O)C(=O)C=CN	307886301	572728754	/nfs/dbraw/zinc/72/87/54/572728754.db2.gz	AHWJCJVAYJHZLJ-PLNGDYQASA-N	0	0	171.196	0.370	10	30		ACEERN
C#CCCC[C@H](O)[C@@H](C)O	235236219	572728758	/nfs/dbraw/zinc/72/87/58/572728758.db2.gz	SUJXIWOWUWFCOK-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
C=C[C@@H]1OC(=O)C=C[C@H]1O	306696350	572728788	/nfs/dbraw/zinc/72/87/88/572728788.db2.gz	WJRTVNDKIIZZLW-RITPCOANSA-N	0	0	140.138	0.015	10	30		ACEERN
C=CCN[C@@H](C)c1ncon1	307628455	572728806	/nfs/dbraw/zinc/72/88/06/572728806.db2.gz	KFABLWHHWOWNKQ-LURJTMIESA-N	0	0	153.185	0.906	10	30		ACEERN
CO[C@@H](C=Nn1cnnc1)C(C)C	393482990	572728809	/nfs/dbraw/zinc/72/88/09/572728809.db2.gz	LDQDPIHUZIAQTJ-QMMMGPOBSA-N	0	0	182.227	0.783	10	30		ACEERN
CN(Cc1ccccc1)C[C@@H](N)C#N	307627504	572728821	/nfs/dbraw/zinc/72/88/21/572728821.db2.gz	JJIQMRWVQZXEKZ-NSHDSACASA-N	0	0	189.262	0.969	10	30		ACEERN
CC=NN1C(=O)CSC1=S	254349605	572728850	/nfs/dbraw/zinc/72/88/50/572728850.db2.gz	XJAHUMUSACNAKT-UHFFFAOYSA-N	0	0	174.250	0.852	10	30		ACEERN
COCCOCCC[C@H]1CO1	307886527	572728949	/nfs/dbraw/zinc/72/89/49/572728949.db2.gz	VTOMZCIPSCGFIR-QMMMGPOBSA-N	0	0	160.213	0.828	10	30		ACEERN
C#CCC(C)(C)C(=O)OCCO	308101021	572728970	/nfs/dbraw/zinc/72/89/70/572728970.db2.gz	GFHNVUYHOILNBN-UHFFFAOYSA-N	0	0	170.208	0.571	10	30		ACEERN
C[C@H](C=O)[C@@H]1COC[C@H]1[C@H](C)C=O	308101362	572729999	/nfs/dbraw/zinc/72/99/99/572729999.db2.gz	FVURLTBGPZTCNE-IMSYWVGJSA-N	0	0	184.235	0.919	10	30		ACEERN
CC[C@H](CS)[C@H](O)[C@@H](C)CO	307886070	572729042	/nfs/dbraw/zinc/72/90/42/572729042.db2.gz	XFWBPFSKPRMTPU-XLPZGREQSA-N	0	0	178.297	0.932	10	30		ACEERN
C#Cc1cc(=O)[nH]c(COCC)n1	306655633	572729084	/nfs/dbraw/zinc/72/90/84/572729084.db2.gz	YNEPXKKTPDLVPV-UHFFFAOYSA-N	0	0	178.191	0.700	10	30		ACEERN
C=C[C@H](OC)[C@@H](OC)[C@H](C=O)OC	308100776	572729105	/nfs/dbraw/zinc/72/91/05/572729105.db2.gz	DTGBDOVKSKTGFU-XHNCKOQMSA-N	0	0	188.223	0.416	10	30		ACEERN
C#CCCC[C@@H](O)[C@@H](C)O	235236215	572729144	/nfs/dbraw/zinc/72/91/44/572729144.db2.gz	SUJXIWOWUWFCOK-HTQZYQBOSA-N	0	0	142.198	0.532	10	30		ACEERN
CN1CCN(N=Cc2ccco2)CC1	254375638	572729166	/nfs/dbraw/zinc/72/91/66/572729166.db2.gz	BVOXDOALFKXOSH-UHFFFAOYSA-N	0	0	193.250	0.861	10	30		ACEERN
CC(CS[C@H](C)C(N)=O)=NO	307887110	572730012	/nfs/dbraw/zinc/73/00/12/572730012.db2.gz	WDOLKRRLIRDGIM-RXMQYKEDSA-N	0	0	176.241	0.444	10	30		ACEERN
C=C(C)C[C@@H](O)[C@@H](C)O	235235965	572729270	/nfs/dbraw/zinc/72/92/70/572729270.db2.gz	BDIZQVREGVYPKB-RNFRBKRXSA-N	0	0	130.187	0.694	10	30		ACEERN
CC[C@H](CS)[C@@H](O)[C@@H](C)CO	307886062	572729273	/nfs/dbraw/zinc/72/92/73/572729273.db2.gz	XFWBPFSKPRMTPU-RNJXMRFFSA-N	0	0	178.297	0.932	10	30		ACEERN
C#Cc1nnc(-c2cnccn2)s1	306613564	572729333	/nfs/dbraw/zinc/72/93/33/572729333.db2.gz	KUVCLGLFEUUPFJ-UHFFFAOYSA-N	0	0	188.215	0.976	10	30		ACEERN
CCC(=NC#N)OC	254381221	572729385	/nfs/dbraw/zinc/72/93/85/572729385.db2.gz	HSCFSXQVKZFPCT-UHFFFAOYSA-N	0	0	112.132	0.922	10	30		ACEERN
C=C(C)Cn1c(C)c(C)nnc1=O	306646159	572729387	/nfs/dbraw/zinc/72/93/87/572729387.db2.gz	BHVAZXBSWKFYJZ-UHFFFAOYSA-N	0	0	179.223	0.831	10	30		ACEERN
C#C[C@H](OCC=C)[C@@H](C)O	306684674	572729391	/nfs/dbraw/zinc/72/93/91/572729391.db2.gz	IMEXJDRWKPMNBH-SFYZADRCSA-N	0	0	140.182	0.572	10	30		ACEERN
CCO[C@@H]1C=C[C@H](OC)[C@H](C=O)O1	308101281	572729436	/nfs/dbraw/zinc/72/94/36/572729436.db2.gz	FNMFEDVCUCPDFH-CIUDSAMLSA-N	0	0	186.207	0.518	10	30		ACEERN
C=C(C)CC(=O)Nc1nncn1C	306621828	572729467	/nfs/dbraw/zinc/72/94/67/572729467.db2.gz	CNYABOQJNILEHV-UHFFFAOYSA-N	0	0	180.211	0.720	10	30		ACEERN
Oc1cccc(C=Nn2cncn2)c1	254353098	572730034	/nfs/dbraw/zinc/73/00/34/572730034.db2.gz	ZSPPZRPEPPSVDW-UHFFFAOYSA-N	0	0	188.190	0.866	10	30		ACEERN
CC[C@@](C)(CO)NCC#N	70710314	572729597	/nfs/dbraw/zinc/72/95/97/572729597.db2.gz	QYTJFOSAGBDLCU-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
CCO[C@@H]1C=C[C@@H](OC)[C@H](C=O)O1	308101282	572729637	/nfs/dbraw/zinc/72/96/37/572729637.db2.gz	FNMFEDVCUCPDFH-VGMNWLOBSA-N	0	0	186.207	0.518	10	30		ACEERN
Cc1n[nH]cc1C(=NN)NC(C)(C)C	70706146	572729699	/nfs/dbraw/zinc/72/96/99/572729699.db2.gz	AWIDWURYNNCOKS-UHFFFAOYSA-N	0	0	195.270	0.727	10	30		ACEERN
C[C@H](C=O)[C@@H]1COC[C@H]1[C@@H](C)C=O	308101365	572729747	/nfs/dbraw/zinc/72/97/47/572729747.db2.gz	FVURLTBGPZTCNE-JXUBOQSCSA-N	0	0	184.235	0.919	10	30		ACEERN
C#CC[C@]1(O)C=C[C@H](O)C1	306699840	572729982	/nfs/dbraw/zinc/72/99/82/572729982.db2.gz	FGUCSCQHVMPSOX-YUMQZZPRSA-N	0	0	138.166	0.062	10	30		ACEERN
CC#C[C@H](O)[C@@H]1C[C@@H](OC)CC(=O)O1	306691088	572730152	/nfs/dbraw/zinc/73/01/52/572730152.db2.gz	NKQWKVDUUNTYMB-VGMNWLOBSA-N	0	0	198.218	0.091	10	30		ACEERN
C=CCNC(=S)NN=CC#N	307887097	572730201	/nfs/dbraw/zinc/73/02/01/572730201.db2.gz	WBUYNYICIKXFIX-UHFFFAOYSA-N	0	0	168.225	0.146	10	30		ACEERN
CC(C)=NO[C@@H](C)[C@@H]([NH3+])C(=O)[O-]	238463391	572730206	/nfs/dbraw/zinc/73/02/06/572730206.db2.gz	FKSAGMLNWJLUPI-NTSWFWBYSA-N	0	0	174.200	0.199	10	30		ACEERN
CN(Cc1ccccc1)C[C@H](N)C#N	307627503	572730262	/nfs/dbraw/zinc/73/02/62/572730262.db2.gz	JJIQMRWVQZXEKZ-LLVKDONJSA-N	0	0	189.262	0.969	10	30		ACEERN
C=CCN[C@H](C)c1ncon1	307628456	572730303	/nfs/dbraw/zinc/73/03/03/572730303.db2.gz	KFABLWHHWOWNKQ-ZCFIWIBFSA-N	0	0	153.185	0.906	10	30		ACEERN
C/C=C/[C@@H]1O[C@@H]1C#C[C@@H](C)O	306611899	572730418	/nfs/dbraw/zinc/73/04/18/572730418.db2.gz	HJKHTUJNPSAVNG-GYPDQYIGSA-N	0	0	152.193	0.714	10	30		ACEERN
Cc1csc2nnc(C#N)n12	77091535	572730510	/nfs/dbraw/zinc/73/05/10/572730510.db2.gz	QFHDWIVCWJHDBL-UHFFFAOYSA-N	0	0	164.193	0.971	10	30		ACEERN
C=C1[C@H](O)C[C@@H]2CCC[C@@]12O	306689649	572733940	/nfs/dbraw/zinc/73/39/40/572733940.db2.gz	LHOULVGIQRLDNS-DJLDLDEBSA-N	0	0	154.209	0.838	10	30		ACEERN
CC[C@H](NCCF)C(N)=NO	307887578	572730681	/nfs/dbraw/zinc/73/06/81/572730681.db2.gz	YMEPWIILEQRUQV-YFKPBYRVSA-N	0	0	163.196	0.071	10	30		ACEERN
CC[C@](C)(CO)NCC#N	70710315	572730685	/nfs/dbraw/zinc/73/06/85/572730685.db2.gz	QYTJFOSAGBDLCU-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CC[C@H](O)CO1	306612202	572730760	/nfs/dbraw/zinc/73/07/60/572730760.db2.gz	IBVZERQGGBRJRL-JGVFFNPUSA-N	0	0	186.207	0.256	10	30		ACEERN
CCN(CC)C(=O)CNCCC#N	156868090	572730775	/nfs/dbraw/zinc/73/07/75/572730775.db2.gz	AHEGLVFYCPYFCL-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
CCCN(CC#N)[C@@H](C)CO	307886879	572730810	/nfs/dbraw/zinc/73/08/10/572730810.db2.gz	YFMUZKABNQHKSF-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
COC1=C(C)C(=O)CO1	196679621	572730842	/nfs/dbraw/zinc/73/08/42/572730842.db2.gz	DLKAOCWSEYEWMK-UHFFFAOYSA-N	0	0	128.127	0.464	10	30		ACEERN
C=C[C@H](O)[C@@H](O)[C@H](O)CCC	307886813	572730845	/nfs/dbraw/zinc/73/08/45/572730845.db2.gz	XXKFRDPXDMCPHM-XLPZGREQSA-N	0	0	160.213	0.055	10	30		ACEERN
C#C[C@H](O)[C@]12CCCC[C@H]1O2	306686396	572730885	/nfs/dbraw/zinc/73/08/85/572730885.db2.gz	GBYWUKQIARSALM-DJLDLDEBSA-N	0	0	152.193	0.692	10	30		ACEERN
C#CCC[C@]1(C)O[C@@H]1CO	306693316	572730887	/nfs/dbraw/zinc/73/08/87/572730887.db2.gz	RCQCMYFAFGSABB-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
CC(C)=NO[C@@H](C)[C@H]([NH3+])C(=O)[O-]	238463407	572730897	/nfs/dbraw/zinc/73/08/97/572730897.db2.gz	FKSAGMLNWJLUPI-WDSKDSINSA-N	0	0	174.200	0.199	10	30		ACEERN
C=CCOC[C@H](O)CSC(C)=O	117664865	572730954	/nfs/dbraw/zinc/73/09/54/572730954.db2.gz	VAYPQOGEJDZHCQ-QMMMGPOBSA-N	0	0	190.264	0.830	10	30		ACEERN
C#CCCCNc1ccc(=O)[nH]n1	306637161	572731015	/nfs/dbraw/zinc/73/10/15/572731015.db2.gz	FBIGJSPYXNNVKW-UHFFFAOYSA-N	0	0	177.207	0.595	10	30		ACEERN
CC#CC(=O)Nc1nc(C)nn1C	306608092	572731063	/nfs/dbraw/zinc/73/10/63/572731063.db2.gz	VKMWLWJJGWKHDO-UHFFFAOYSA-N	0	0	178.195	0.085	10	30		ACEERN
CC[C@@H](NCCF)C(N)=NO	307887576	572731080	/nfs/dbraw/zinc/73/10/80/572731080.db2.gz	YMEPWIILEQRUQV-RXMQYKEDSA-N	0	0	163.196	0.071	10	30		ACEERN
C=C[C@H](C)ONC(C)=O	306635737	572731091	/nfs/dbraw/zinc/73/10/91/572731091.db2.gz	DJXUGKPBAOQXOL-YFKPBYRVSA-N	0	0	129.159	0.629	10	30		ACEERN
COCC1=CC(=O)[C@@H](O)CC1	196677322	572731124	/nfs/dbraw/zinc/73/11/24/572731124.db2.gz	PFEPHQJAYWDNNS-ZETCQYMHSA-N	0	0	156.181	0.283	10	30		ACEERN
C#CC[C@H](N)C(=O)c1ccns1	306601206	572731132	/nfs/dbraw/zinc/73/11/32/572731132.db2.gz	CBRCXBQASOXBBZ-LURJTMIESA-N	0	0	180.232	0.676	10	30		ACEERN
C#CCC(=O)N1C[C@H](C)C[C@@H](O)C1	306694246	572731171	/nfs/dbraw/zinc/73/11/71/572731171.db2.gz	UPNCAWWMYGEACT-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
N#CCc1nnc2sccn12	77092827	572731197	/nfs/dbraw/zinc/73/11/97/572731197.db2.gz	OACDRKHAVROFKB-UHFFFAOYSA-N	0	0	164.193	0.857	10	30		ACEERN
C#C[C@H](C)N[S@@](=O)C(C)C	306623539	572731236	/nfs/dbraw/zinc/73/12/36/572731236.db2.gz	XACFGWOUPFIFRK-XVKPBYJWSA-N	0	0	159.254	0.670	10	30		ACEERN
CC(CS[C@@H](C)C(N)=O)=NO	307887111	572731280	/nfs/dbraw/zinc/73/12/80/572731280.db2.gz	WDOLKRRLIRDGIM-YFKPBYRVSA-N	0	0	176.241	0.444	10	30		ACEERN
C=C(C)C[NH2+]C/C=C\C(=O)[O-]	307890658	572731365	/nfs/dbraw/zinc/73/13/65/572731365.db2.gz	DJDSDYYGCRZTRP-ARJAWSKDSA-N	0	0	155.197	0.793	10	30		ACEERN
C#C[C@H](O)c1ccc(C)nn1	306669918	572731459	/nfs/dbraw/zinc/73/14/59/572731459.db2.gz	BSYYHLJFCVOCJD-QMMMGPOBSA-N	0	0	148.165	0.452	10	30		ACEERN
CCOC(=O)C(=O)C1=COCCC1	308106359	572731495	/nfs/dbraw/zinc/73/14/95/572731495.db2.gz	NKTYLYMAOIIQHB-UHFFFAOYSA-N	0	0	184.191	0.813	10	30		ACEERN
C=CCOCCNC(=O)OC	307886820	572731508	/nfs/dbraw/zinc/73/15/08/572731508.db2.gz	XYTFTWRUSQALIN-UHFFFAOYSA-N	0	0	159.185	0.545	10	30		ACEERN
C#C[C@H](C)N1CCCCN1	306654150	572731535	/nfs/dbraw/zinc/73/15/35/572731535.db2.gz	JLSDOCDQKWGQAV-QMMMGPOBSA-N	0	0	138.214	0.609	10	30		ACEERN
CC/C=C\COCC#CCO	307886824	572731585	/nfs/dbraw/zinc/73/15/85/572731585.db2.gz	XZJZFERROQMWBM-HYXAFXHYSA-N	0	0	154.209	0.965	10	30		ACEERN
CCCN(CC#N)[C@H](C)CO	307886877	572731599	/nfs/dbraw/zinc/73/15/99/572731599.db2.gz	YFMUZKABNQHKSF-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
C[S@](=O)C(C)(C)C=NOC(N)=O	307886934	572731639	/nfs/dbraw/zinc/73/16/39/572731639.db2.gz	WEIJMJSZIWFRQX-LBPRGKRZSA-N	0	0	192.240	0.225	10	30		ACEERN
C=C[C@@H](CO)Nc1cnccn1	306650861	572731712	/nfs/dbraw/zinc/73/17/12/572731712.db2.gz	RMZPRJFKRZKDJW-ZETCQYMHSA-N	0	0	165.196	0.435	10	30		ACEERN
C#C[C@@]1(O)COc2ccccc2C1	306696296	572731731	/nfs/dbraw/zinc/73/17/31/572731731.db2.gz	XDCJDMHFLXKZBK-NSHDSACASA-N	0	0	174.199	0.986	10	30		ACEERN
C[S@@](=O)C(C)(C)C=NOC(N)=O	307886933	572731761	/nfs/dbraw/zinc/73/17/61/572731761.db2.gz	WEIJMJSZIWFRQX-GFCCVEGCSA-N	0	0	192.240	0.225	10	30		ACEERN
COC(=O)CN1CCCCC1=NC#N	254382825	572731815	/nfs/dbraw/zinc/73/18/15/572731815.db2.gz	GHZFRMGZHRFFBD-UHFFFAOYSA-N	0	0	195.222	0.525	10	30		ACEERN
CC#CCC[C@H](O)[C@@]1(C)CO1	306650185	572731865	/nfs/dbraw/zinc/73/18/65/572731865.db2.gz	FFVUWMNLAIMTSL-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C[C@@H](C)ONC(C)=O	306635735	572731874	/nfs/dbraw/zinc/73/18/74/572731874.db2.gz	DJXUGKPBAOQXOL-RXMQYKEDSA-N	0	0	129.159	0.629	10	30		ACEERN
CC#C[C@@]1(O)CCO[C@H](C)C1	306651527	572731910	/nfs/dbraw/zinc/73/19/10/572731910.db2.gz	GBGWSZLOPITVTQ-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C[C@@H](Sc1ncc[nH]1)/C(N)=N/O	235238124	572731948	/nfs/dbraw/zinc/73/19/48/572731948.db2.gz	FIVTUGIIBLZVKV-SCSAIBSYSA-N	0	0	186.240	0.637	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@@H](O)CCC	307886811	572732037	/nfs/dbraw/zinc/73/20/37/572732037.db2.gz	XXKFRDPXDMCPHM-FXQIFTODSA-N	0	0	160.213	0.055	10	30		ACEERN
C#C[C@](C)(CC)N1C(=O)COCC1=O	306658887	572732042	/nfs/dbraw/zinc/73/20/42/572732042.db2.gz	KZILFUHTJPGBSF-SNVBAGLBSA-N	0	0	195.218	0.174	10	30		ACEERN
CCOC(=O)[C@]1(C)O[C@@H]1[C@H](C)O	308109656	572732095	/nfs/dbraw/zinc/73/20/95/572732095.db2.gz	JLJKQBCOYKRMFV-SHYZEUOFSA-N	0	0	174.196	0.088	10	30		ACEERN
N/C(CSC[C@H]1CCCO1)=N\O	236189129	572733084	/nfs/dbraw/zinc/73/30/84/572733084.db2.gz	AVFNPZJJUVJGJO-ZCFIWIBFSA-N	0	0	190.268	0.645	10	30		ACEERN
COC(CN(C)C[C@@H](C)C#N)OC	85351306	572733087	/nfs/dbraw/zinc/73/30/87/572733087.db2.gz	GOYFWQXVZMEGRN-QMMMGPOBSA-N	0	0	186.255	0.697	10	30		ACEERN
COCC1=CC(=O)[C@H](O)CC1	196677312	572732333	/nfs/dbraw/zinc/73/23/33/572732333.db2.gz	PFEPHQJAYWDNNS-SSDOTTSWSA-N	0	0	156.181	0.283	10	30		ACEERN
C=CCOC(=O)[C@@H](CO)C(C)C	308110248	572732372	/nfs/dbraw/zinc/73/23/72/572732372.db2.gz	JSRANBZXSJUFIV-QMMMGPOBSA-N	0	0	172.224	0.980	10	30		ACEERN
C[C@@H](CO)NN=CC(C)(C)C	307890980	572732388	/nfs/dbraw/zinc/73/23/88/572732388.db2.gz	ZLIVABNVRAXDMW-ZETCQYMHSA-N	0	0	158.245	0.989	10	30		ACEERN
C=C[C@H](O)[C@@H](O)[C@@H](O)CCC	307886810	572732416	/nfs/dbraw/zinc/73/24/16/572732416.db2.gz	XXKFRDPXDMCPHM-BIIVOSGPSA-N	0	0	160.213	0.055	10	30		ACEERN
CC#CC(=O)N(C)C[C@@H](C)CO	308110389	572732471	/nfs/dbraw/zinc/73/24/71/572732471.db2.gz	JXAQLEKAGYLXNR-MRVPVSSYSA-N	0	0	169.224	0.097	10	30		ACEERN
COCC1=CC(=O)[C@@H](O)C(C)(C)C1	196677338	572732482	/nfs/dbraw/zinc/73/24/82/572732482.db2.gz	OMAAPZLYRXCRAW-SECBINFHSA-N	0	0	184.235	0.919	10	30		ACEERN
C#CCNC(=O)COCCC=C	308106430	572732748	/nfs/dbraw/zinc/73/27/48/572732748.db2.gz	ICSAIBSFMPRVRA-UHFFFAOYSA-N	0	0	167.208	0.329	10	30		ACEERN
COC(CN(CCC#N)C1CC1)OC	85351318	572732775	/nfs/dbraw/zinc/73/27/75/572732775.db2.gz	JIETXBSQJOMOIM-UHFFFAOYSA-N	0	0	198.266	0.983	10	30		ACEERN
C=CCC[N@@H+](C)[C@H]1COC[C@@H]1C(=O)[O-]	85377787	572732823	/nfs/dbraw/zinc/73/28/23/572732823.db2.gz	FBPXTHKBJCXSNM-IUCAKERBSA-N	0	0	199.250	0.594	10	30		ACEERN
C#C[C@@H](C)N[S@@](=O)C(C)C	306623538	572732854	/nfs/dbraw/zinc/73/28/54/572732854.db2.gz	XACFGWOUPFIFRK-XCBNKYQSSA-N	0	0	159.254	0.670	10	30		ACEERN
CNC(C)=CC(=O)CC[C@@H](C)O	307894159	572732860	/nfs/dbraw/zinc/73/28/60/572732860.db2.gz	NMDHKHXYUHIJDL-NFXKFNAJSA-N	0	0	171.240	0.840	10	30		ACEERN
C#CC(=O)N1CCO[C@H]2CCC[C@H]21	306681857	572733128	/nfs/dbraw/zinc/73/31/28/572733128.db2.gz	OZPVVHNSKSGNNF-BDAKNGLRSA-N	0	0	179.219	0.400	10	30		ACEERN
O=C1C=CCCC[C@@H]1O	196669292	572732955	/nfs/dbraw/zinc/73/29/55/572732955.db2.gz	CNYTUZWKNAWPJW-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
C#CCOc1cc(OC)nc(N)n1	234807995	572733008	/nfs/dbraw/zinc/73/30/08/572733008.db2.gz	JEPQSBPVNIAIAV-UHFFFAOYSA-N	0	0	179.179	0.079	10	30		ACEERN
CC(=O)C/C(C)=N/N(C)C(N)=S	307888854	572733057	/nfs/dbraw/zinc/73/30/57/572733057.db2.gz	ZQPMKBIVVKSEEQ-WEVVVXLNSA-N	0	0	187.268	0.517	10	30		ACEERN
C=CCOC(=O)[C@H](CO)C(C)C	308110247	572733289	/nfs/dbraw/zinc/73/32/89/572733289.db2.gz	JSRANBZXSJUFIV-MRVPVSSYSA-N	0	0	172.224	0.980	10	30		ACEERN
O=CCS(=O)(=O)CC1CCCC1	85352311	572733441	/nfs/dbraw/zinc/73/34/41/572733441.db2.gz	HHZXWGXUNPSICB-UHFFFAOYSA-N	0	0	190.264	0.790	10	30		ACEERN
C#CCN(C)c1cc(OC)nc(N)n1	234814156	572733638	/nfs/dbraw/zinc/73/36/38/572733638.db2.gz	LVWDLTYGFUHKPD-UHFFFAOYSA-N	0	0	192.222	0.137	10	30		ACEERN
O=C1C=C[C@@]2(CCOC2=O)CC1	196674103	572734062	/nfs/dbraw/zinc/73/40/62/572734062.db2.gz	YOFWYMKNZSMZFH-VIFPVBQESA-N	0	0	166.176	0.839	10	30		ACEERN
CC(C)(C#N)CCONC(N)=O	308106425	572733727	/nfs/dbraw/zinc/73/37/27/572733727.db2.gz	ICEILQCSVHHLIQ-UHFFFAOYSA-N	0	0	171.200	0.526	10	30		ACEERN
C#CCC[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1	236449144	572733761	/nfs/dbraw/zinc/73/37/61/572733761.db2.gz	VORITRBOXVKJSQ-DTWKUNHWSA-N	0	0	197.234	0.232	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](C)CF	306645235	572733849	/nfs/dbraw/zinc/73/38/49/572733849.db2.gz	BCIXFBMMLOUTHU-RQJHMYQMSA-N	0	0	172.203	0.665	10	30		ACEERN
O=C1C=CCCC[C@H]1O	196668953	572733904	/nfs/dbraw/zinc/73/39/04/572733904.db2.gz	CNYTUZWKNAWPJW-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
C#CCC[NH2+]Cc1cc(C(=O)[O-])no1	236449835	572734027	/nfs/dbraw/zinc/73/40/27/572734027.db2.gz	KBXLUARZVJTZCT-UHFFFAOYSA-N	0	0	194.190	0.486	10	30		ACEERN
C#CC[C@@H]1O[C@@H]2CCCO[C@@H]2C[C@H]1O	306622079	572734305	/nfs/dbraw/zinc/73/43/05/572734305.db2.gz	CJYJBUFXPWKALW-LMLFDSFASA-N	0	0	196.246	0.707	10	30		ACEERN
C=CCC[C@]1(CCO)C(=O)N[C@@H]1C	238469179	572734462	/nfs/dbraw/zinc/73/44/62/572734462.db2.gz	FGLMXEIONOVDGO-PSASIEDQSA-N	0	0	183.251	0.840	10	30		ACEERN
CC#CCC[C@H](O)c1cnnn1C	306622144	572734476	/nfs/dbraw/zinc/73/44/76/572734476.db2.gz	AOMQYULYEBVPOC-VIFPVBQESA-N	0	0	179.223	0.652	10	30		ACEERN
C[C@H](S)C(=O)N(C)C[C@@H](C)O	235239505	572734546	/nfs/dbraw/zinc/73/45/46/572734546.db2.gz	OTSPTOBOGYAYRL-RITPCOANSA-N	0	0	177.269	0.144	10	30		ACEERN
C#CC[C@@H]1O[C@@H]2CCCO[C@H]2C[C@H]1O	306622085	572734593	/nfs/dbraw/zinc/73/45/93/572734593.db2.gz	CJYJBUFXPWKALW-YTWAJWBKSA-N	0	0	196.246	0.707	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)O	306648633	572734597	/nfs/dbraw/zinc/73/45/97/572734597.db2.gz	GWBYBPDCGNWCRZ-YFKPBYRVSA-N	0	0	145.158	0.035	10	30		ACEERN
O=CCS(=O)(=O)Cc1ccccc1	85352220	572734674	/nfs/dbraw/zinc/73/46/74/572734674.db2.gz	BUZWIXBSWUQWGU-UHFFFAOYSA-N	0	0	198.243	0.800	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CCCOC1	306689329	572734722	/nfs/dbraw/zinc/73/47/22/572734722.db2.gz	KRGSRYHXJQJYQT-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCC[NH2+][C@H]1CC[C@@H]1C(=O)[O-]	236450130	572734772	/nfs/dbraw/zinc/73/47/72/572734772.db2.gz	XHKSKUICAOFXTL-YUMQZZPRSA-N	0	0	167.208	0.463	10	30		ACEERN
C#CCN1C[C@@H](F)C[C@@H]1CO	306626964	572734818	/nfs/dbraw/zinc/73/48/18/572734818.db2.gz	IIHUYSZYISAPDM-JGVFFNPUSA-N	0	0	157.188	0.024	10	30		ACEERN
C=CCO[C@H](C)CNCC#N	307888738	572734853	/nfs/dbraw/zinc/73/48/53/572734853.db2.gz	ZZSZEPUALHZEOE-MRVPVSSYSA-N	0	0	154.213	0.691	10	30		ACEERN
C#CC[C@H](C)N1C(=O)[C@H]2CC[C@H]2C1=O	306664532	572734865	/nfs/dbraw/zinc/73/48/65/572734865.db2.gz	XBEUKTIECMKSRP-XHNCKOQMSA-N	0	0	191.230	0.793	10	30		ACEERN
CNC(C)=CC(=O)CC[C@H](C)O	307894160	572734872	/nfs/dbraw/zinc/73/48/72/572734872.db2.gz	NMDHKHXYUHIJDL-UAPHAKCISA-N	0	0	171.240	0.840	10	30		ACEERN
C#CCOC(=O)CC=C	306691609	572734948	/nfs/dbraw/zinc/73/49/48/572734948.db2.gz	ODKHAXFLCHIIGR-UHFFFAOYSA-N	0	0	124.139	0.739	10	30		ACEERN
CC(=O)SCNC(=O)CS	196673576	572735073	/nfs/dbraw/zinc/73/50/73/572735073.db2.gz	HZKBDUBOFRBNSL-UHFFFAOYSA-N	0	0	179.266	0.270	10	30		ACEERN
C#CC[C@H](NN)c1ccc(C)nn1	306659607	572735140	/nfs/dbraw/zinc/73/51/40/572735140.db2.gz	PFJLVHBQVPYUOP-QMMMGPOBSA-N	0	0	176.223	0.313	10	30		ACEERN
C=CCO[C@@H](C)CNCC#N	307888739	572735264	/nfs/dbraw/zinc/73/52/64/572735264.db2.gz	ZZSZEPUALHZEOE-QMMMGPOBSA-N	0	0	154.213	0.691	10	30		ACEERN
C=C1CC[C@H]2[C@@H]1[C@@H](O)[C@H]2CO	306674245	572735281	/nfs/dbraw/zinc/73/52/81/572735281.db2.gz	PWSOQGIILYWHDZ-XAVMHZPKSA-N	0	0	154.209	0.552	10	30		ACEERN
C=C(C)[C@]1(C)OC[C@@H](CO)O1	306649856	572735328	/nfs/dbraw/zinc/73/53/28/572735328.db2.gz	CWTAZTHAPCBVAI-HTQZYQBOSA-N	0	0	158.197	0.686	10	30		ACEERN
C=CCC[N@@H+](C)[C@@H]1COC[C@@H]1C(=O)[O-]	85377785	572735335	/nfs/dbraw/zinc/73/53/35/572735335.db2.gz	FBPXTHKBJCXSNM-DTWKUNHWSA-N	0	0	199.250	0.594	10	30		ACEERN
C#CCON=c1[nH]ccnc1C	306631347	572735345	/nfs/dbraw/zinc/73/53/45/572735345.db2.gz	DEGUJWBVLNHGOR-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C=CCC[C@@H](C)OC(=O)CO	307890061	572736747	/nfs/dbraw/zinc/73/67/47/572736747.db2.gz	YMWVPPGFAGXFAF-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C#CCCC[C@H](NN)[C@@H]1COCCO1	160984988	572735376	/nfs/dbraw/zinc/73/53/76/572735376.db2.gz	NQNRFOLPCGKFQD-UWVGGRQHSA-N	0	0	198.266	0.037	10	30		ACEERN
C=CCOCCON	306654632	572735461	/nfs/dbraw/zinc/73/54/61/572735461.db2.gz	JWCSJZZRFBFFRR-UHFFFAOYSA-N	0	0	117.148	0.079	10	30		ACEERN
CC#C[C@]1(O)C[C@@H](C)O[C@H]1C	306617946	572735511	/nfs/dbraw/zinc/73/55/11/572735511.db2.gz	RSAQOGDKBBCEML-VGMNWLOBSA-N	0	0	154.209	0.938	10	30		ACEERN
Cn1cc(CCCC=O)cn1	70738925	572735566	/nfs/dbraw/zinc/73/55/66/572735566.db2.gz	PHGHQPBXOKGOLR-UHFFFAOYSA-N	0	0	152.197	0.942	10	30		ACEERN
Cn1ncc2c1CCCC2=NO	254451060	572735574	/nfs/dbraw/zinc/73/55/74/572735574.db2.gz	IBBXMUQUVIMWQT-UHFFFAOYSA-N	0	0	165.196	0.935	10	30		ACEERN
CCn1cnc2c1C(=O)C=CC2=O	49048934	572735788	/nfs/dbraw/zinc/73/57/88/572735788.db2.gz	DZNVSQPEELWIFL-UHFFFAOYSA-N	0	0	176.175	0.838	10	30		ACEERN
C=C[C@H]1CC(=O)O[C@H]1CO	196667865	572735764	/nfs/dbraw/zinc/73/57/64/572735764.db2.gz	MIINWKKZEJVIBD-WDSKDSINSA-N	0	0	142.154	0.096	10	30		ACEERN
C#CC[NH2+][C@H]1CCC(=O)NC12CCC2	306626098	572735987	/nfs/dbraw/zinc/73/59/87/572735987.db2.gz	HPTUTMKZCXPBFK-VIFPVBQESA-N	0	0	192.262	0.411	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)C[C@@H](C)C1	306687437	572735970	/nfs/dbraw/zinc/73/59/70/572735970.db2.gz	LKXFTBGFCOKNPJ-BDAKNGLRSA-N	0	0	183.251	0.792	10	30		ACEERN
COC[C@@H]1CCCN1N=CC=O	307889232	572736072	/nfs/dbraw/zinc/73/60/72/572736072.db2.gz	GAVGYTSGLDGYCG-QMMMGPOBSA-N	0	0	170.212	0.282	10	30		ACEERN
CC1(C=[NH+]n2cnnc2)COC1	393439738	572736119	/nfs/dbraw/zinc/73/61/19/572736119.db2.gz	YEPXWLSWLWDTCI-UHFFFAOYSA-N	0	0	166.184	0.149	10	30		ACEERN
C=CCC[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1	236449157	572736168	/nfs/dbraw/zinc/73/61/68/572736168.db2.gz	NVORVZNZZSIUTE-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
COC[C@H]1CCCN1N=CC=O	307889231	572736200	/nfs/dbraw/zinc/73/62/00/572736200.db2.gz	GAVGYTSGLDGYCG-MRVPVSSYSA-N	0	0	170.212	0.282	10	30		ACEERN
C=C[C@@H]1CC(=O)N[C@H](C)[C@H]1CO	306693135	572736567	/nfs/dbraw/zinc/73/65/67/572736567.db2.gz	QVKZOMPIXDLGOD-BWZBUEFSSA-N	0	0	169.224	0.306	10	30		ACEERN
C=CCC[C@H](C)OC(=O)CO	307890062	572736579	/nfs/dbraw/zinc/73/65/79/572736579.db2.gz	YMWVPPGFAGXFAF-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@H](C=C)[C@H](O)CO	207945078	572736613	/nfs/dbraw/zinc/73/66/13/572736613.db2.gz	YEDHSSYZWUBMHB-JGVFFNPUSA-N	0	0	142.198	0.718	10	30		ACEERN
CC#CCCN[S@@](C)=O	306671847	572736685	/nfs/dbraw/zinc/73/66/85/572736685.db2.gz	ZOKGUWJNVZXFIA-SECBINFHSA-N	0	0	145.227	0.283	10	30		ACEERN
CO[C@H]1CN([C@@H](C)C#N)C[C@H]1OC	234814491	572736735	/nfs/dbraw/zinc/73/67/35/572736735.db2.gz	OSWYJNJEIBYLDC-XHNCKOQMSA-N	0	0	184.239	0.244	10	30		ACEERN
CCN(C)N=Cc1ncc[nH]1	307890134	572736737	/nfs/dbraw/zinc/73/67/37/572736737.db2.gz	YRUPRVQXFKESCF-UHFFFAOYSA-N	0	0	152.201	0.695	10	30		ACEERN
C=CCN1CC[N@@H+](C)[C@H](CC(=O)[O-])C1	250397608	572736752	/nfs/dbraw/zinc/73/67/52/572736752.db2.gz	RNFHZGKODYLMLV-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
CSC(=NC#N)n1cccn1	307888982	572736851	/nfs/dbraw/zinc/73/68/51/572736851.db2.gz	XJVUHBWSZUNPCS-UHFFFAOYSA-N	0	0	166.209	0.931	10	30		ACEERN
COC(C[C@@H](C#N)NCC1CC1)OC	85418663	572736835	/nfs/dbraw/zinc/73/68/35/572736835.db2.gz	YFXNBCJOUMMTOQ-VIFPVBQESA-N	0	0	198.266	0.887	10	30		ACEERN
C=CCN[C@@H](C#N)CC(OC)OC	85418686	572736842	/nfs/dbraw/zinc/73/68/42/572736842.db2.gz	ULXWPLDTGYITRP-MRVPVSSYSA-N	0	0	184.239	0.663	10	30		ACEERN
CCCN[C@H](C#N)CC(OC)OC	85418625	572736872	/nfs/dbraw/zinc/73/68/72/572736872.db2.gz	APCTYNLXNFPVFD-QMMMGPOBSA-N	0	0	186.255	0.887	10	30		ACEERN
C#CCNc1cnc(C(=O)OC)cn1	234555549	572736900	/nfs/dbraw/zinc/73/69/00/572736900.db2.gz	HUWFPYZGJXWHPA-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
CCN[C@H](C#N)CC(OC)OC	85418623	572736906	/nfs/dbraw/zinc/73/69/06/572736906.db2.gz	QIABZOQNGBOFJZ-ZETCQYMHSA-N	0	0	172.228	0.497	10	30		ACEERN
C#C[C@@](C)(CC)N1CC[C@H]([NH2+]C)C1=O	306614926	572737018	/nfs/dbraw/zinc/73/70/18/572737018.db2.gz	AUWKCIYJCYKBNV-ONGXEEELSA-N	0	0	194.278	0.609	10	30		ACEERN
CC1(C)OC[C@H]([C@H](O)C#CC2CC2)O1	306675448	572737143	/nfs/dbraw/zinc/73/71/43/572737143.db2.gz	SOKRKLGXDZXAPU-NXEZZACHSA-N	0	0	196.246	0.912	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@]1(F)CCOC1	306688709	572737207	/nfs/dbraw/zinc/73/72/07/572737207.db2.gz	JTKDPNGBGLLDQN-VXNVDRBHSA-N	0	0	186.182	0.680	10	30		ACEERN
C=C[C@H](C)NC(=O)C(F)(F)CN	308108489	572737301	/nfs/dbraw/zinc/73/73/01/572737301.db2.gz	IXCFFCAJZJZPIN-YFKPBYRVSA-N	0	0	178.182	0.271	10	30		ACEERN
COC(=O)/C=C\C#CCCO	307889372	572737302	/nfs/dbraw/zinc/73/73/02/572737302.db2.gz	BLSJRNQAADJWNK-XQRVVYSFSA-N	0	0	154.165	0.101	10	30		ACEERN
C=C(C)CNC(=O)CCC=O	307889441	572737346	/nfs/dbraw/zinc/73/73/46/572737346.db2.gz	XULLPYAHEYMALC-UHFFFAOYSA-N	0	0	155.197	0.658	10	30		ACEERN
C#CCC[NH2+]C[C@H]1CC[C@H](C(=O)[O-])O1	236452920	572737488	/nfs/dbraw/zinc/73/74/88/572737488.db2.gz	VORITRBOXVKJSQ-RKDXNWHRSA-N	0	0	197.234	0.232	10	30		ACEERN
C=C[C@@H](C)NC(=O)C(F)(F)CN	308108487	572737495	/nfs/dbraw/zinc/73/74/95/572737495.db2.gz	IXCFFCAJZJZPIN-RXMQYKEDSA-N	0	0	178.182	0.271	10	30		ACEERN
C=CC[C@](C)(O)C(=O)NC	221880510	572737516	/nfs/dbraw/zinc/73/75/16/572737516.db2.gz	KZXLYBBEGDFZQY-ZETCQYMHSA-N	0	0	143.186	0.060	10	30		ACEERN
C=C[C@@]([NH3+])(Cc1c[nH]c(C)n1)C(=O)[O-]	238474701	572737667	/nfs/dbraw/zinc/73/76/67/572737667.db2.gz	XKQVKHXARGMTNQ-SECBINFHSA-N	0	0	195.222	0.229	10	30		ACEERN
COC(C[C@@H](C#N)NC1CC1)OC	85418629	572737673	/nfs/dbraw/zinc/73/76/73/572737673.db2.gz	GNTOAYVSBZNKOR-QMMMGPOBSA-N	0	0	184.239	0.640	10	30		ACEERN
C#C[C@H](O)C/C=C\C(=O)OC	307889367	572737756	/nfs/dbraw/zinc/73/77/56/572737756.db2.gz	BKQKILJKJQMGOU-NGAMADIESA-N	0	0	154.165	0.100	10	30		ACEERN
C#CCONC(=O)c1scnc1C	306685147	572737814	/nfs/dbraw/zinc/73/78/14/572737814.db2.gz	DRPDFONHCBZECS-UHFFFAOYSA-N	0	0	196.231	0.746	10	30		ACEERN
C=CCOCC[C@@]1(C)NC(=O)NC1=O	238476111	572737817	/nfs/dbraw/zinc/73/78/17/572737817.db2.gz	ATXDUWIPELKOCA-SECBINFHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C1C[C@@H](C(F)(F)CO)OC1=O	221889655	572737849	/nfs/dbraw/zinc/73/78/49/572737849.db2.gz	KQIBVJQPMJUNMX-YFKPBYRVSA-N	0	0	178.134	0.486	10	30		ACEERN
C#C[C@H](C)N1C(=O)[C@H]2CC[C@@H]2C1=O	306630459	572737926	/nfs/dbraw/zinc/73/79/26/572737926.db2.gz	FHAMAKNQJZTLAN-FXQIFTODSA-N	0	0	177.203	0.403	10	30		ACEERN
C=CCN(C)C(=O)C(F)(F)CN	308108510	572737968	/nfs/dbraw/zinc/73/79/68/572737968.db2.gz	IXXIVVQZUVEWSF-UHFFFAOYSA-N	0	0	178.182	0.225	10	30		ACEERN
C#CC[N@@H+](CC)[C@@H]1COC[C@@H]1C(=O)[O-]	85384683	572738150	/nfs/dbraw/zinc/73/81/50/572738150.db2.gz	JCCZOYPMIYBEQO-DTWKUNHWSA-N	0	0	197.234	0.041	10	30		ACEERN
C=CC[N@@H+](CC)[C@H]1COC[C@@H]1C(=O)[O-]	85384737	572738198	/nfs/dbraw/zinc/73/81/98/572738198.db2.gz	FAIWXZMUIMIMFG-IUCAKERBSA-N	0	0	199.250	0.594	10	30		ACEERN
CC#C/C=C1\C(=O)O[C@@H](C)[C@@H]1O	221886590	572738221	/nfs/dbraw/zinc/73/82/21/572738221.db2.gz	LMTLZYLDQKHJNU-SACCCDBLSA-N	0	0	166.176	0.242	10	30		ACEERN
CO[C@H]1CN([C@H](C)C#N)C[C@H]1OC	234820216	572738298	/nfs/dbraw/zinc/73/82/98/572738298.db2.gz	OSWYJNJEIBYLDC-HLTSFMKQSA-N	0	0	184.239	0.244	10	30		ACEERN
C#CC(C)(C)NC=CC(=O)OC	234558261	572738302	/nfs/dbraw/zinc/73/83/02/572738302.db2.gz	JDSVDOWCSLXFJH-VOTSOKGWSA-N	0	0	167.208	0.675	10	30		ACEERN
CO[C@@H]1CCN(C(=O)[C@@H](C)S)C1	234819274	572738378	/nfs/dbraw/zinc/73/83/78/572738378.db2.gz	PZJQTOBRXYILRE-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
CC#CC(=O)N1CCOC[C@@H]1C	306689327	572738422	/nfs/dbraw/zinc/73/84/22/572738422.db2.gz	KRDQDMAMFJMVFP-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C#C[C@@H](O)c1c(Cl)cnn1C	306602447	572738428	/nfs/dbraw/zinc/73/84/28/572738428.db2.gz	VWVNTBACRRQLDT-ZCFIWIBFSA-N	0	0	170.599	0.740	10	30		ACEERN
C=C1[C@@H](O)CCN2C(=O)CC[C@H]12	306631279	572738434	/nfs/dbraw/zinc/73/84/34/572738434.db2.gz	DCFSHFFOFYMFDQ-SFYZADRCSA-N	0	0	167.208	0.298	10	30		ACEERN
C#CCCC(=O)N(C)OCC	307895288	572738498	/nfs/dbraw/zinc/73/84/98/572738498.db2.gz	HWVCUEIEFILNCO-UHFFFAOYSA-N	0	0	155.197	0.810	10	30		ACEERN
C=C1[C@H](O)C[C@@H]2CCC[C@]12O	306689654	572738526	/nfs/dbraw/zinc/73/85/26/572738526.db2.gz	LHOULVGIQRLDNS-YIZRAAEISA-N	0	0	154.209	0.838	10	30		ACEERN
C#CCCC(=O)N1CCCN1	306657792	572738558	/nfs/dbraw/zinc/73/85/58/572738558.db2.gz	NEMAUXPWCQXVEA-UHFFFAOYSA-N	0	0	152.197	0.137	10	30		ACEERN
C#CCN[C@@H](C#N)CC(OC)OC	85418688	572738669	/nfs/dbraw/zinc/73/86/69/572738669.db2.gz	MXSXRVUPIJGCCM-MRVPVSSYSA-N	0	0	182.223	0.110	10	30		ACEERN
C=C(C)[C@@]1(C)OC[C@H](CO)O1	306639074	572738713	/nfs/dbraw/zinc/73/87/13/572738713.db2.gz	CWTAZTHAPCBVAI-YUMQZZPRSA-N	0	0	158.197	0.686	10	30		ACEERN
COC(C[C@H](C#N)NC1CC1)OC	85418630	572738752	/nfs/dbraw/zinc/73/87/52/572738752.db2.gz	GNTOAYVSBZNKOR-MRVPVSSYSA-N	0	0	184.239	0.640	10	30		ACEERN
ON=C1CO[C@@H]2C[C@@H](O)CC[C@@H]12	254517744	572738798	/nfs/dbraw/zinc/73/87/98/572738798.db2.gz	FYGKUSWMKUVGGH-VMHSAVOQSA-N	0	0	171.196	0.376	10	30		ACEERN
C#CCOC(=O)C=C(C)NCC=C	238482271	572738815	/nfs/dbraw/zinc/73/88/15/572738815.db2.gz	UCUCMYSLIMKNPU-CMDGGOBGSA-N	0	0	179.219	0.842	10	30		ACEERN
C=C[C@@H](O)[C@H]1C[C@H]2OCC=C[C@H]2O1	306681680	572738824	/nfs/dbraw/zinc/73/88/24/572738824.db2.gz	OTUYMBXYMYHRKZ-ZYUZMQFOSA-N	0	0	182.219	0.646	10	30		ACEERN
C#CCN(CC)c1ccc(C#N)nn1	306658282	572738956	/nfs/dbraw/zinc/73/89/56/572738956.db2.gz	NRUGNMKBNJNLNZ-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
C=C[C@@H](CO)[C@@H](C)C(=O)N(C)C	238483628	572738964	/nfs/dbraw/zinc/73/89/64/572738964.db2.gz	TYACXDNHSYFETP-SFYZADRCSA-N	0	0	171.240	0.505	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@]1(F)CCOC1	306688707	572739021	/nfs/dbraw/zinc/73/90/21/572739021.db2.gz	JTKDPNGBGLLDQN-CBAPKCEASA-N	0	0	186.182	0.680	10	30		ACEERN
C=CCC[C@@]1(CCO)C(=O)N[C@H]1C	238478691	572739025	/nfs/dbraw/zinc/73/90/25/572739025.db2.gz	FGLMXEIONOVDGO-WPRPVWTQSA-N	0	0	183.251	0.840	10	30		ACEERN
CC(=NO)c1sc(=O)n(C)c1C	254487607	572739029	/nfs/dbraw/zinc/73/90/29/572739029.db2.gz	ODFRMDHBVOTUTA-UHFFFAOYSA-N	0	0	186.236	0.953	10	30		ACEERN
Cc1nc(C#N)c2ncc(C#N)c(N)n12	238483161	572739096	/nfs/dbraw/zinc/73/90/96/572739096.db2.gz	GKBOUPUAPTVXKI-UHFFFAOYSA-N	0	0	198.189	0.363	10	30		ACEERN
ON=Cc1ccc(C=NO)[nH]1	254521002	572739145	/nfs/dbraw/zinc/73/91/45/572739145.db2.gz	CYTKVUMLJBGPBW-UHFFFAOYSA-N	0	0	153.141	0.631	10	30		ACEERN
C#CCON[C@H]1C[NH+]2CCC1CC2	306650699	572739155	/nfs/dbraw/zinc/73/91/55/572739155.db2.gz	FNPWVOOCYCRULI-JTQLQIEISA-N	0	0	180.251	0.235	10	30		ACEERN
CC(=O)C(C[NH+]1CCCCC1)=N[O-]	254512847	572739229	/nfs/dbraw/zinc/73/92/29/572739229.db2.gz	WEQUIDVWFIERJU-UHFFFAOYSA-N	0	0	184.239	0.892	10	30		ACEERN
CC#CCN1CCOC[C@@]1(C)CO	306662506	572739253	/nfs/dbraw/zinc/73/92/53/572739253.db2.gz	PSZUVFPNRYTUBQ-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
ON=C1CO[C@@H]2C[C@H](O)CC[C@@H]12	254517739	572739326	/nfs/dbraw/zinc/73/93/26/572739326.db2.gz	FYGKUSWMKUVGGH-GKROBHDKSA-N	0	0	171.196	0.376	10	30		ACEERN
CC(=CC(=O)C(F)(F)F)NCCO	238482493	572739394	/nfs/dbraw/zinc/73/93/94/572739394.db2.gz	WFIMEOOAHSGHMX-SNAWJCMRSA-N	0	0	197.156	0.604	10	30		ACEERN
CC#CN1CCOC[C@H]1C(=O)OCC	306600194	572739410	/nfs/dbraw/zinc/73/94/10/572739410.db2.gz	ZLORAFLYXRLRAF-VIFPVBQESA-N	0	0	197.234	0.231	10	30		ACEERN
C=CCCN1CCCN1	306645889	572739473	/nfs/dbraw/zinc/73/94/73/572739473.db2.gz	FYUSTYDEUMSXRE-UHFFFAOYSA-N	0	0	126.203	0.773	10	30		ACEERN
CCCN[C@@H](C#N)CC(OC)OC	85418626	572739732	/nfs/dbraw/zinc/73/97/32/572739732.db2.gz	APCTYNLXNFPVFD-MRVPVSSYSA-N	0	0	186.255	0.887	10	30		ACEERN
C=C[C@@H]1[C@H]([C@@H](C)O)C(=O)N1C	306669039	572739561	/nfs/dbraw/zinc/73/95/61/572739561.db2.gz	KTEZDQBIVREKKN-QYNIQEEDSA-N	0	0	155.197	0.010	10	30		ACEERN
C#CC[N@@H+](CC)[C@H]1COC[C@@H]1C(=O)[O-]	85384686	572739683	/nfs/dbraw/zinc/73/96/83/572739683.db2.gz	JCCZOYPMIYBEQO-IUCAKERBSA-N	0	0	197.234	0.041	10	30		ACEERN
O[C@@H]1C=CCC[C@H]2O[C@@H]2C1	256067187	572739712	/nfs/dbraw/zinc/73/97/12/572739712.db2.gz	QUWYTQQBEKEDKD-BWZBUEFSSA-N	0	0	140.182	0.855	10	30		ACEERN
COC(C[C@H](C#N)NCC1CC1)OC	85418664	572739738	/nfs/dbraw/zinc/73/97/38/572739738.db2.gz	YFXNBCJOUMMTOQ-SECBINFHSA-N	0	0	198.266	0.887	10	30		ACEERN
Cc1ccccc1OC[C@H](O)C=O	238483798	572739773	/nfs/dbraw/zinc/73/97/73/572739773.db2.gz	RVNJOSMRUPNQFJ-SECBINFHSA-N	0	0	180.203	0.934	10	30		ACEERN
CC1(C)OC(C)(C)C(=NO)C1=O	254526139	572739799	/nfs/dbraw/zinc/73/97/99/572739799.db2.gz	MMTMRKPVBYTMIY-UHFFFAOYSA-N	0	0	171.196	0.973	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H](C)CF	306645229	572739839	/nfs/dbraw/zinc/73/98/39/572739839.db2.gz	BCIXFBMMLOUTHU-RNFRBKRXSA-N	0	0	172.203	0.665	10	30		ACEERN
C=CCCC(=O)Nc1cnncn1	306634395	572739872	/nfs/dbraw/zinc/73/98/72/572739872.db2.gz	VPICCQVNGQUHPY-UHFFFAOYSA-N	0	0	178.195	0.776	10	30		ACEERN
C=C1C[C@H](C(F)(F)CO)OC1=O	221889590	572739953	/nfs/dbraw/zinc/73/99/53/572739953.db2.gz	KQIBVJQPMJUNMX-RXMQYKEDSA-N	0	0	178.134	0.486	10	30		ACEERN
C[C@H](O)[C@H](C)O[P@@](N)(=O)CC#N	238482547	572739966	/nfs/dbraw/zinc/73/99/66/572739966.db2.gz	JSOUFTWOVNQOCP-WPOIXZHQSA-N	0	0	192.155	0.448	10	30		ACEERN
C=C(C)[C@H]1CC(=O)O[C@@H]1CO	306653067	572739983	/nfs/dbraw/zinc/73/99/83/572739983.db2.gz	GTYKUGZEZNIPDF-RNFRBKRXSA-N	0	0	156.181	0.487	10	30		ACEERN
CN(C)N=Cc1cncn1C	254483640	572739994	/nfs/dbraw/zinc/73/99/94/572739994.db2.gz	KSXVDHAFALESKQ-UHFFFAOYSA-N	0	0	152.201	0.316	10	30		ACEERN
C#CC[C@H](C)N[S@@](C)=O	306615576	572740102	/nfs/dbraw/zinc/74/01/02/572740102.db2.gz	BMDBLSBUPTVSRU-IMTBSYHQSA-N	0	0	145.227	0.281	10	30		ACEERN
C=CCC[NH2+]C[C@H]1CC[C@H](C(=O)[O-])O1	236452935	572740157	/nfs/dbraw/zinc/74/01/57/572740157.db2.gz	NVORVZNZZSIUTE-RKDXNWHRSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C[C@@H](CO)OC(C)C	306638894	572740183	/nfs/dbraw/zinc/74/01/83/572740183.db2.gz	CDOFDBBNGLTVJU-ZETCQYMHSA-N	0	0	130.187	0.958	10	30		ACEERN
C#CC[C@@]1(O)C=C[C@@H](O)C1	306699833	572740227	/nfs/dbraw/zinc/74/02/27/572740227.db2.gz	FGUCSCQHVMPSOX-HTQZYQBOSA-N	0	0	138.166	0.062	10	30		ACEERN
COc1cc(C(C)=NN)on1	393462915	572740239	/nfs/dbraw/zinc/74/02/39/572740239.db2.gz	AYKULLAYHVSUFW-UHFFFAOYSA-N	0	0	155.157	0.366	10	30		ACEERN
Cc1ccccc1OC[C@@H](O)C=O	238483307	572740265	/nfs/dbraw/zinc/74/02/65/572740265.db2.gz	RVNJOSMRUPNQFJ-VIFPVBQESA-N	0	0	180.203	0.934	10	30		ACEERN
CC(=NNC(=S)NN)C(C)(C)C	254513275	572740319	/nfs/dbraw/zinc/74/03/19/572740319.db2.gz	KGKYJUWGUNZMAV-UHFFFAOYSA-N	0	0	188.300	0.746	10	30		ACEERN
C=CCN(C)c1cc(C#N)cnn1	306652579	572740376	/nfs/dbraw/zinc/74/03/76/572740376.db2.gz	INNHXVNDXFZUFL-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
N#CCCNCc1cccnn1	236192154	572740802	/nfs/dbraw/zinc/74/08/02/572740802.db2.gz	CXLCAHSNJACVDN-UHFFFAOYSA-N	0	0	162.196	0.480	10	30		ACEERN
ON=C1CO[C@@H]2C[C@@H](O)CC[C@H]12	254517742	572740822	/nfs/dbraw/zinc/74/08/22/572740822.db2.gz	FYGKUSWMKUVGGH-SHYZEUOFSA-N	0	0	171.196	0.376	10	30		ACEERN
CCN[C@@H](C#N)CC(OC)OC	85418624	572740871	/nfs/dbraw/zinc/74/08/71/572740871.db2.gz	QIABZOQNGBOFJZ-SSDOTTSWSA-N	0	0	172.228	0.497	10	30		ACEERN
CSCCC=NN[C@H](C)CO	307895781	572740929	/nfs/dbraw/zinc/74/09/29/572740929.db2.gz	IIYRCDLFUPJAQM-SSDOTTSWSA-N	0	0	176.285	0.696	10	30		ACEERN
NN=C1CCCC(=NN)C1	254523355	572740936	/nfs/dbraw/zinc/74/09/36/572740936.db2.gz	IIDULZSZDPRDPV-UHFFFAOYSA-N	0	0	140.190	0.190	10	30		ACEERN
N=NC(N)NN=Cc1ccccc1	254510923	572740949	/nfs/dbraw/zinc/74/09/49/572740949.db2.gz	NKDOZKTWVBHOHV-UHFFFAOYSA-N	0	0	177.211	0.008	10	30		ACEERN
COC(C[C@H](C#N)NC(C)C)OC	85418628	572740952	/nfs/dbraw/zinc/74/09/52/572740952.db2.gz	IQEUEVPIRHVCTC-MRVPVSSYSA-N	0	0	186.255	0.886	10	30		ACEERN
C#CC[C@H](O)c1c(C)cnn1C	306759429	572740966	/nfs/dbraw/zinc/74/09/66/572740966.db2.gz	VGNPKZKQVXLXSD-QMMMGPOBSA-N	0	0	164.208	0.785	10	30		ACEERN
CCON(C)C(=O)C=NOC	307895779	572741059	/nfs/dbraw/zinc/74/10/59/572741059.db2.gz	IIWHYRXJHQRKEB-UHFFFAOYSA-N	0	0	160.173	0.029	10	30		ACEERN
C=C[C@@H]1C=CC[C@@H]1[C@@H](O)CO	306753862	572741077	/nfs/dbraw/zinc/74/10/77/572741077.db2.gz	JSRPQNAHMHAPCF-VGMNWLOBSA-N	0	0	154.209	0.718	10	30		ACEERN
C=CCN[C@H](C#N)CC(OC)OC	85418685	572741083	/nfs/dbraw/zinc/74/10/83/572741083.db2.gz	ULXWPLDTGYITRP-QMMMGPOBSA-N	0	0	184.239	0.663	10	30		ACEERN
CSCCC=NN[C@@H](C)CO	307895782	572741126	/nfs/dbraw/zinc/74/11/26/572741126.db2.gz	IIYRCDLFUPJAQM-ZETCQYMHSA-N	0	0	176.285	0.696	10	30		ACEERN
C=CC[N@@H+](CC)[C@@H]1COC[C@@H]1C(=O)[O-]	85384733	572741147	/nfs/dbraw/zinc/74/11/47/572741147.db2.gz	FAIWXZMUIMIMFG-DTWKUNHWSA-N	0	0	199.250	0.594	10	30		ACEERN
Cc1[nH]c(=O)[nH]c(=O)c1C=NO	254514553	572741222	/nfs/dbraw/zinc/74/12/22/572741222.db2.gz	QASVBXKZOASRMM-UHFFFAOYSA-N	0	0	169.140	0.004	10	30		ACEERN
Cc1n[nH]cc1C=NO	254518193	572741292	/nfs/dbraw/zinc/74/12/92/572741292.db2.gz	LLKFFBMJLCYMPR-UHFFFAOYSA-N	0	0	125.131	0.526	10	30		ACEERN
CN[C@H](C#N)CC(OC)OC	85418621	572741328	/nfs/dbraw/zinc/74/13/28/572741328.db2.gz	VSPZEYCFPBIZQG-LURJTMIESA-N	0	0	158.201	0.107	10	30		ACEERN
COC(C[C@@H](C#N)NC(C)C)OC	85418627	572741344	/nfs/dbraw/zinc/74/13/44/572741344.db2.gz	IQEUEVPIRHVCTC-QMMMGPOBSA-N	0	0	186.255	0.886	10	30		ACEERN
CN[C@@H](C#N)CC(OC)OC	85418622	572741413	/nfs/dbraw/zinc/74/14/13/572741413.db2.gz	VSPZEYCFPBIZQG-ZCFIWIBFSA-N	0	0	158.201	0.107	10	30		ACEERN
C#CCN[C@H](C#N)CC(OC)OC	85418687	572741446	/nfs/dbraw/zinc/74/14/46/572741446.db2.gz	MXSXRVUPIJGCCM-QMMMGPOBSA-N	0	0	182.223	0.110	10	30		ACEERN
C#C[C@@H](CCC)N[S@](C)=O	306796313	572741588	/nfs/dbraw/zinc/74/15/88/572741588.db2.gz	HNRFJNPROZQYCQ-XVKPBYJWSA-N	0	0	159.254	0.671	10	30		ACEERN
C=C(C)[C@@H]1CNC(=O)N1	222406618	572741692	/nfs/dbraw/zinc/74/16/92/572741692.db2.gz	HSWDLAVZBWGLRZ-YFKPBYRVSA-N	0	0	126.159	0.244	10	30		ACEERN
C[N@H+](CCC#N)[C@H]1CC[C@@H]1C(=O)[O-]	87920210	572741757	/nfs/dbraw/zinc/74/17/57/572741757.db2.gz	HSJNXKNRFYOFHN-YUMQZZPRSA-N	0	0	182.223	0.695	10	30		ACEERN
C=C[C@H](O)[C@@H]1C=C(C)CO1	306713936	572741858	/nfs/dbraw/zinc/74/18/58/572741858.db2.gz	QGAAPLZZWBIJHV-YUMQZZPRSA-N	0	0	140.182	0.878	10	30		ACEERN
C#CCn1cc([N+](=O)[O-])c(C)n1	306703353	572743986	/nfs/dbraw/zinc/74/39/86/572743986.db2.gz	GROGNPCSKXUSEG-UHFFFAOYSA-N	0	0	165.152	0.733	10	30		ACEERN
C#CC(=O)N(C)C[C@@H]1CCC[C@H]1O	306673269	572741928	/nfs/dbraw/zinc/74/19/28/572741928.db2.gz	NEOPWZIMDZHFBC-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCON=C1CCCc2nonc21	254812709	572744204	/nfs/dbraw/zinc/74/42/04/572744204.db2.gz	UGGALYUAUHTWES-UHFFFAOYSA-N	0	0	191.190	0.760	10	30		ACEERN
CC#C[C@H](O)[C@H]1C[C@@H](OC)CC(=O)O1	306691087	572742063	/nfs/dbraw/zinc/74/20/63/572742063.db2.gz	NKQWKVDUUNTYMB-HRDYMLBCSA-N	0	0	198.218	0.091	10	30		ACEERN
CC1(C)N=C(C=NO)CN1O	254565642	572742298	/nfs/dbraw/zinc/74/22/98/572742298.db2.gz	BWVJSLGDLQHZAG-UHFFFAOYSA-N	0	0	157.173	0.328	10	30		ACEERN
C#CCC[NH2+]C/C=C\C(=O)[O-]	307899493	572742308	/nfs/dbraw/zinc/74/23/08/572742308.db2.gz	QQLWCULSFYCGLB-PLNGDYQASA-N	0	0	153.181	0.240	10	30		ACEERN
C[C@@H](OC/C(N)=N/O)C(F)(F)F	85422102	572742379	/nfs/dbraw/zinc/74/23/79/572742379.db2.gz	JWHHKTZYYLEELQ-GSVOUGTGSA-N	0	0	186.133	0.700	10	30		ACEERN
CC(=NNC(N)=S)C(F)(F)F	254582700	572742388	/nfs/dbraw/zinc/74/23/88/572742388.db2.gz	ZPTFGIYONTXXLM-UHFFFAOYSA-N	0	0	185.174	0.758	10	30		ACEERN
C=C[C@@H](O)[C@]1(OC)CCOC1	306794323	572742623	/nfs/dbraw/zinc/74/26/23/572742623.db2.gz	HNRLCKIGFHDVMB-SFYZADRCSA-N	0	0	158.197	0.339	10	30		ACEERN
C=C[C@@H](O)[C@@H]1C=C(C)CO1	306713935	572742670	/nfs/dbraw/zinc/74/26/70/572742670.db2.gz	QGAAPLZZWBIJHV-SFYZADRCSA-N	0	0	140.182	0.878	10	30		ACEERN
C=CCO[C@@H]1C[C@H]2O[C@@H]1C=C[C@H]2O	306683807	572742690	/nfs/dbraw/zinc/74/26/90/572742690.db2.gz	XPPRVJYUMPVDCO-ZYUZMQFOSA-N	0	0	182.219	0.646	10	30		ACEERN
C#CCCNC(=O)[C@@]1(C)CCOC1	306708261	572742769	/nfs/dbraw/zinc/74/27/69/572742769.db2.gz	KMQOXLWUHAIWLQ-JTQLQIEISA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](O)CC[C@@H]1C	306715917	572742836	/nfs/dbraw/zinc/74/28/36/572742836.db2.gz	ASHLJPZWKSVICA-UWVGGRQHSA-N	0	0	195.262	0.772	10	30		ACEERN
CCN(O)C(=O)C#CBr	306606227	572742886	/nfs/dbraw/zinc/74/28/86/572742886.db2.gz	GWNLMYYNSQIADO-UHFFFAOYSA-N	0	0	192.012	0.580	10	30		ACEERN
C[C@H](OC[C@H](N)C#N)C(F)(F)F	85422452	572742982	/nfs/dbraw/zinc/74/29/82/572742982.db2.gz	VNECZKDVSGJOTF-CRCLSJGQSA-N	0	0	182.145	0.805	10	30		ACEERN
C#CCON[C@@H]1CCC[C@]1(C)O	306738319	572743082	/nfs/dbraw/zinc/74/30/82/572743082.db2.gz	INUHIGGUOKPQGX-BDAKNGLRSA-N	0	0	169.224	0.444	10	30		ACEERN
C=C(C)[C@@H]1CN[C@H]2OC(=O)C[C@@H]21	307636613	572747284	/nfs/dbraw/zinc/74/72/84/572747284.db2.gz	URAFYSGYGFNVTR-FJXKBIBVSA-N	0	0	167.208	0.671	10	30		ACEERN
C#CCONC(=S)NCC=C	307635859	572743113	/nfs/dbraw/zinc/74/31/13/572743113.db2.gz	SNNCTTWVPCWHPC-UHFFFAOYSA-N	0	0	170.237	0.201	10	30		ACEERN
CC(Nc1nc[nH]n1)=C1CCOC1=O	254878024	572745602	/nfs/dbraw/zinc/74/56/02/572745602.db2.gz	SHWHMSOYMXRBHU-LURJTMIESA-N	0	0	194.194	0.460	10	30		ACEERN
C=C[C@H](O)Cn1ccnc1C	306747911	572743148	/nfs/dbraw/zinc/74/31/48/572743148.db2.gz	KSLVYCQZDFLPNA-QMMMGPOBSA-N	0	0	152.197	0.738	10	30		ACEERN
C[C@@H](O)[C@@H]1CCCC[N@@H+]1CC=O	688701887	572743234	/nfs/dbraw/zinc/74/32/34/572743234.db2.gz	BXJGWUAABJLVOL-BDAKNGLRSA-N	0	0	171.240	0.421	10	30		ACEERN
C=CCOC(=O)NCc1ncc[nH]1	70819844	572743255	/nfs/dbraw/zinc/74/32/55/572743255.db2.gz	IPYBNCNEWJGDME-UHFFFAOYSA-N	0	0	181.195	0.822	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H]1CC[C@@H](C)O1	87920772	572743412	/nfs/dbraw/zinc/74/34/12/572743412.db2.gz	ZFYBWHHEDGTYEV-YIZRAAEISA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@H]1CC[C@@H](C)O1	87920770	572743529	/nfs/dbraw/zinc/74/35/29/572743529.db2.gz	ZFYBWHHEDGTYEV-DJLDLDEBSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@@H](OC[C@@H](N)C#N)C(F)(F)F	85422455	572743644	/nfs/dbraw/zinc/74/36/44/572743644.db2.gz	VNECZKDVSGJOTF-UHNVWZDZSA-N	0	0	182.145	0.805	10	30		ACEERN
O=C(C=NO)NCc1ccccn1	254817886	572743699	/nfs/dbraw/zinc/74/36/99/572743699.db2.gz	ADNIFHUWOXIBSN-UHFFFAOYSA-N	0	0	179.179	0.158	10	30		ACEERN
C[C@H](OC/C(N)=N/O)C(F)(F)F	85422101	572743786	/nfs/dbraw/zinc/74/37/86/572743786.db2.gz	JWHHKTZYYLEELQ-VKHMYHEASA-N	0	0	186.133	0.700	10	30		ACEERN
C[C@H](OC[C@@H](N)C#N)C(F)(F)F	85422454	572743821	/nfs/dbraw/zinc/74/38/21/572743821.db2.gz	VNECZKDVSGJOTF-WHFBIAKZSA-N	0	0	182.145	0.805	10	30		ACEERN
CC(=NO)C(C[NH+](C)C)=N[O-]	254764462	572744008	/nfs/dbraw/zinc/74/40/08/572744008.db2.gz	DOEFUIMTXWAGKN-UHFFFAOYSA-N	0	0	159.189	0.228	10	30		ACEERN
CCC(=NO)c1ccnc(N)n1	307897756	572744099	/nfs/dbraw/zinc/74/40/99/572744099.db2.gz	SVKWDBGBIXPIFG-UHFFFAOYSA-N	0	0	166.184	0.647	10	30		ACEERN
COC(OC)O/N=C(\C)C(C)=O	307897973	572744109	/nfs/dbraw/zinc/74/41/09/572744109.db2.gz	CCSBKKXNQGWGTF-VMPITWQZSA-N	0	0	175.184	0.544	10	30		ACEERN
C[N@H+](CCC#N)[C@@H]1CC[C@@H]1C(=O)[O-]	87920209	572744116	/nfs/dbraw/zinc/74/41/16/572744116.db2.gz	HSJNXKNRFYOFHN-JGVFFNPUSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@H](CC#N)N(C)C[N+](=O)[O-]	307636383	572744193	/nfs/dbraw/zinc/74/41/93/572744193.db2.gz	ULUCMQYCEXDBKF-ZCFIWIBFSA-N	0	0	157.173	0.455	10	30		ACEERN
C#C[C@@H](C)[NH2+]C/C=C\C(=O)[O-]	307898218	572744201	/nfs/dbraw/zinc/74/42/01/572744201.db2.gz	OKTAYOYYMYLHTC-IQXGSHKSSA-N	0	0	153.181	0.239	10	30		ACEERN
CCO[C@H]1COCCC1=NO	307897901	572744212	/nfs/dbraw/zinc/74/42/12/572744212.db2.gz	LSDSFMBNSZKNHQ-ZETCQYMHSA-N	0	0	159.185	0.642	10	30		ACEERN
CCO[C@@H]1COCCC1=NO	307897899	572744335	/nfs/dbraw/zinc/74/43/35/572744335.db2.gz	LSDSFMBNSZKNHQ-SSDOTTSWSA-N	0	0	159.185	0.642	10	30		ACEERN
C#CCN1CCC(F)(F)[C@@H](O)C1	306707953	572744442	/nfs/dbraw/zinc/74/44/42/572744442.db2.gz	NKCPWFIDQZAZHG-ZETCQYMHSA-N	0	0	175.178	0.322	10	30		ACEERN
C#C[C@H](O)C[C@@H](C)CCCO	307898358	572744474	/nfs/dbraw/zinc/74/44/74/572744474.db2.gz	OUWREMSWEBSQBE-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
C#C[C@H](C)[NH2+]C/C=C\C(=O)[O-]	307898221	572744557	/nfs/dbraw/zinc/74/45/57/572744557.db2.gz	OKTAYOYYMYLHTC-MJSGSUOKSA-N	0	0	153.181	0.239	10	30		ACEERN
C#C[C@@H](O)C[C@@H](C)CCCO	307898353	572744717	/nfs/dbraw/zinc/74/47/17/572744717.db2.gz	OUWREMSWEBSQBE-DTWKUNHWSA-N	0	0	156.225	0.779	10	30		ACEERN
C=CCNC(=O)N1Cc2c[nH]nc2C1	306748754	572744720	/nfs/dbraw/zinc/74/47/20/572744720.db2.gz	CUSBPLIUQVIACK-UHFFFAOYSA-N	0	0	192.222	0.621	10	30		ACEERN
CCC(=O)/C=C\C[C@H](O)[C@@H](C)O	307897747	572744728	/nfs/dbraw/zinc/74/47/28/572744728.db2.gz	SRWUQICZQLWWNS-NRTJZSHXSA-N	0	0	172.224	0.654	10	30		ACEERN
CC(C)C(C=NO)(CO)CO	307898182	572744741	/nfs/dbraw/zinc/74/47/41/572744741.db2.gz	OFARYCRFVSEROA-UHFFFAOYSA-N	0	0	161.201	0.073	10	30		ACEERN
C#CCN(/C=C/C(C)=O)C(C)=O	307898131	572744759	/nfs/dbraw/zinc/74/47/59/572744759.db2.gz	CVYFUBWDKUOFBV-FNORWQNLSA-N	0	0	165.192	0.571	10	30		ACEERN
C#CCN(C)c1ncc(CO)s1	306763791	572744832	/nfs/dbraw/zinc/74/48/32/572744832.db2.gz	UYTBRYNWYZMIDD-UHFFFAOYSA-N	0	0	182.248	0.705	10	30		ACEERN
CON=C(C)c1nnn(C)c1C	254862591	572744953	/nfs/dbraw/zinc/74/49/53/572744953.db2.gz	ZIIOYJXYDDYEAX-UHFFFAOYSA-N	0	0	168.200	0.494	10	30		ACEERN
C#CCN(CC#N)CCSC	307907164	572745262	/nfs/dbraw/zinc/74/52/62/572745262.db2.gz	SMVGRWIBVSYFTE-UHFFFAOYSA-N	0	0	168.265	0.808	10	30		ACEERN
COC(=O)/C=C\C#C[C@@H](C)O	307903027	572747334	/nfs/dbraw/zinc/74/73/34/572747334.db2.gz	XITCNEIANOOORH-FXXDRWHHSA-N	0	0	154.165	0.100	10	30		ACEERN
CNC(=O)ON=CC(C)(C)OC	307907295	572745387	/nfs/dbraw/zinc/74/53/87/572745387.db2.gz	GADFBWUKVIMHSB-UHFFFAOYSA-N	0	0	174.200	0.753	10	30		ACEERN
CCC[C@]1(C)O[C@@H]1C(=O)[C@H]1CO1	307906995	572745538	/nfs/dbraw/zinc/74/55/38/572745538.db2.gz	RXHJSIYUFOJDMN-VDAHYXPESA-N	0	0	170.208	0.912	10	30		ACEERN
CCC[C@]1(C)O[C@H]1C(=O)[C@H]1CO1	307906996	572745587	/nfs/dbraw/zinc/74/55/87/572745587.db2.gz	RXHJSIYUFOJDMN-YEPSODPASA-N	0	0	170.208	0.912	10	30		ACEERN
NN=CC(=O)c1ccccc1	254821578	572745590	/nfs/dbraw/zinc/74/55/90/572745590.db2.gz	WELNFUXNWFVIBB-UHFFFAOYSA-N	0	0	148.165	0.814	10	30		ACEERN
COC(=S)NN=Cc1ccccn1	254876056	572745671	/nfs/dbraw/zinc/74/56/71/572745671.db2.gz	DRWJGPMCUMBHDL-UHFFFAOYSA-N	0	0	195.247	0.936	10	30		ACEERN
CCC[C@](C)(O)C[C@H]1O[C@H]1C=O	307906557	572745722	/nfs/dbraw/zinc/74/57/22/572745722.db2.gz	QVEICCJNQJBLPM-VGMNWLOBSA-N	0	0	172.224	0.894	10	30		ACEERN
O=C(C=NO)NC1CCCCC1	254838730	572745740	/nfs/dbraw/zinc/74/57/40/572745740.db2.gz	UURNMEKAFYQABE-UHFFFAOYSA-N	0	0	170.212	0.895	10	30		ACEERN
CN(C)N=C(C=O)c1ccc(C=O)o1	254770615	572745813	/nfs/dbraw/zinc/74/58/13/572745813.db2.gz	CPBDLQLRQNZDNG-UHFFFAOYSA-N	0	0	194.190	0.557	10	30		ACEERN
C[C@@H](OC[C@H](N)C#N)C(F)(F)F	85422453	572745837	/nfs/dbraw/zinc/74/58/37/572745837.db2.gz	VNECZKDVSGJOTF-RFZPGFLSSA-N	0	0	182.145	0.805	10	30		ACEERN
CCC[C@](C)(O)C[C@@H]1O[C@H]1C=O	307906555	572745839	/nfs/dbraw/zinc/74/58/39/572745839.db2.gz	QVEICCJNQJBLPM-CIUDSAMLSA-N	0	0	172.224	0.894	10	30		ACEERN
CC(Nc1nc[nH]n1)=C1CCOC1=O	254878025	572745855	/nfs/dbraw/zinc/74/58/55/572745855.db2.gz	SHWHMSOYMXRBHU-ZCFIWIBFSA-N	0	0	194.194	0.460	10	30		ACEERN
NC(N=Cc1ccccc1)=N[N+](=O)[O-]	254762546	572745940	/nfs/dbraw/zinc/74/59/40/572745940.db2.gz	DVWYVTNNJODUOA-UHFFFAOYSA-N	0	0	192.178	0.822	10	30		ACEERN
C[C@@H](C#N)C[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-]	87920503	572746161	/nfs/dbraw/zinc/74/61/61/572746161.db2.gz	UFHDEMPWKPSFJW-XHNCKOQMSA-N	0	0	196.250	0.941	10	30		ACEERN
C=C(C)COC(=O)Cc1nnco1	393546558	572746216	/nfs/dbraw/zinc/74/62/16/572746216.db2.gz	IAYSRWDWGGDBNY-UHFFFAOYSA-N	0	0	182.179	0.731	10	30		ACEERN
C#CCOC(=O)c1ccc(C#N)[nH]1	306748719	572746321	/nfs/dbraw/zinc/74/63/21/572746321.db2.gz	FOAAQCQPULOIEC-UHFFFAOYSA-N	0	0	174.159	0.676	10	30		ACEERN
NN=C1CC(=O)c2ccccc21	254824964	572746435	/nfs/dbraw/zinc/74/64/35/572746435.db2.gz	QDEDEJDOELHRAJ-UHFFFAOYSA-N	0	0	160.176	0.936	10	30		ACEERN
C/C(=N\[O-])C(=O)[C@@H](C)C[NH+](C)C	307901678	572746600	/nfs/dbraw/zinc/74/66/00/572746600.db2.gz	HCUZEKXHJKXVRY-OQHQPDIQSA-N	0	0	172.228	0.603	10	30		ACEERN
Cc1c([N+](=O)[O-])c(CC=NO)nn1C	254884239	572746646	/nfs/dbraw/zinc/74/66/46/572746646.db2.gz	PHWBRZCEXLJVMI-UHFFFAOYSA-N	0	0	198.182	0.639	10	30		ACEERN
C#C[C@H](O)/C(C)=C/COCC	307902307	572746673	/nfs/dbraw/zinc/74/66/73/572746673.db2.gz	VOTWQNATUAPZFN-ORZBULNSSA-N	0	0	154.209	0.963	10	30		ACEERN
CC(C)[C@H](O)CC=NN(C)C	307902667	572746801	/nfs/dbraw/zinc/74/68/01/572746801.db2.gz	WQCZSCHBNBQSCB-MRVPVSSYSA-N	0	0	158.245	0.941	10	30		ACEERN
COC(=O)/C=C\C#C[C@H](C)O	307903028	572747059	/nfs/dbraw/zinc/74/70/59/572747059.db2.gz	XITCNEIANOOORH-NGAMADIESA-N	0	0	154.165	0.100	10	30		ACEERN
C#C[C@@]1(CO)O[C@@H]1C(C)C	306706128	572747087	/nfs/dbraw/zinc/74/70/87/572747087.db2.gz	IQGXXMOUGFRMDO-SFYZADRCSA-N	0	0	140.182	0.406	10	30		ACEERN
CC[C@@H](CC#N)N1CC(O)C1	70841412	572747442	/nfs/dbraw/zinc/74/74/42/572747442.db2.gz	BHXXPVUWVRZUJI-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H]1CCC[C@H]1NC(=O)C/C(N)=N/O	70835889	572747246	/nfs/dbraw/zinc/74/72/46/572747246.db2.gz	FOWUSIZYVSNENE-NKWVEPMBSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CC[C@@H](NN)C1CC(F)(F)C1	307637255	572747332	/nfs/dbraw/zinc/74/73/32/572747332.db2.gz	WLEWWHWNHIHTQT-SSDOTTSWSA-N	0	0	174.194	0.887	10	30		ACEERN
C[C@@H]1CCC[C@H]1NC(=O)C/C(N)=N/O	70835884	572747496	/nfs/dbraw/zinc/74/74/96/572747496.db2.gz	FOWUSIZYVSNENE-RNFRBKRXSA-N	0	0	199.254	0.428	10	30		ACEERN
C[C@H](C#N)C[N@H+](C)[C@@H]1CC[C@@H]1C(=O)[O-]	87920502	572747883	/nfs/dbraw/zinc/74/78/83/572747883.db2.gz	UFHDEMPWKPSFJW-HRDYMLBCSA-N	0	0	196.250	0.941	10	30		ACEERN
C#CCONCCOCCC	307902065	572747877	/nfs/dbraw/zinc/74/78/77/572747877.db2.gz	NVLFDAJERPCJAF-UHFFFAOYSA-N	0	0	157.213	0.567	10	30		ACEERN
CC(=NNCCCO)C(C)C	307902448	572747952	/nfs/dbraw/zinc/74/79/52/572747952.db2.gz	ONGATLBFXWDOBD-UHFFFAOYSA-N	0	0	158.245	0.990	10	30		ACEERN
C[C@@H](C#N)NCc1nccn1C	70853154	572747990	/nfs/dbraw/zinc/74/79/90/572747990.db2.gz	UPBAFZTZLQZBON-ZETCQYMHSA-N	0	0	164.212	0.422	10	30		ACEERN
CCSC(=O)/C(=C\CO)CO	307902358	572748012	/nfs/dbraw/zinc/74/80/12/572748012.db2.gz	WBIGLRWUSZCERC-UTCJRWHESA-N	0	0	176.237	0.177	10	30		ACEERN
C/C(=N\[O-])C(=O)[C@H](C)C[NH+](C)C	307901677	572748120	/nfs/dbraw/zinc/74/81/20/572748120.db2.gz	HCUZEKXHJKXVRY-LPWOPMKCSA-N	0	0	172.228	0.603	10	30		ACEERN
O=C(CCOCC1CC1)NO	307902078	572748182	/nfs/dbraw/zinc/74/81/82/572748182.db2.gz	NXEOYKMZOONSFZ-UHFFFAOYSA-N	0	0	159.185	0.309	10	30		ACEERN
Nc1cccc(CC=NO)n1	254667700	572748355	/nfs/dbraw/zinc/74/83/55/572748355.db2.gz	HWGIAWUEOPPQSC-UHFFFAOYSA-N	0	0	151.169	0.666	10	30		ACEERN
C[C@@H]1CCC[C@@H]1NC(=O)C/C(N)=N/O	70835879	572748425	/nfs/dbraw/zinc/74/84/25/572748425.db2.gz	FOWUSIZYVSNENE-RQJHMYQMSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CC[C@@H](O)C[C@@H](C=C)CO	307904034	572748686	/nfs/dbraw/zinc/74/86/86/572748686.db2.gz	YRAIGLRGEBLHSA-RKDXNWHRSA-N	0	0	154.209	0.555	10	30		ACEERN
C#C[C@H](C)NC=CC(=O)OC	307904793	572748712	/nfs/dbraw/zinc/74/87/12/572748712.db2.gz	ZLCPUFFYWRMUGI-RBSILHGTSA-N	0	0	153.181	0.284	10	30		ACEERN
C[C@H]1CCC[C@@H]1NC(=O)C/C(N)=N/O	70835882	572748746	/nfs/dbraw/zinc/74/87/46/572748746.db2.gz	FOWUSIZYVSNENE-BQBZGAKWSA-N	0	0	199.254	0.428	10	30		ACEERN
OCC/N=C\c1cccnc1	307905292	572748760	/nfs/dbraw/zinc/74/87/60/572748760.db2.gz	AYZDZYQKQUQRHF-YFHOEESVSA-N	0	0	150.181	0.493	10	30		ACEERN
CC(CCCO)=NO[C@H]1CCOC1	393491108	572748937	/nfs/dbraw/zinc/74/89/37/572748937.db2.gz	NCQMSERIIFOCMM-VIFPVBQESA-N	0	0	187.239	0.940	10	30		ACEERN
CN(CCC1CCC1)C[C@H](N)C#N	688702321	572748965	/nfs/dbraw/zinc/74/89/65/572748965.db2.gz	XMVSKSDLESHRBK-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
C#C[C@H](O)c1c(C)cnn1C	306719761	572749004	/nfs/dbraw/zinc/74/90/04/572749004.db2.gz	LUFGVDUDIIQWAK-ZETCQYMHSA-N	0	0	150.181	0.395	10	30		ACEERN
C#CCOC/C=C\[C@@H](O)C#C	307904804	572749013	/nfs/dbraw/zinc/74/90/13/572749013.db2.gz	ZOIBZKGCIPRVLW-UDIARPCQSA-N	0	0	150.177	0.187	10	30		ACEERN
CCOc1cc([C@@H](C#N)CO)ncn1	85483093	572749113	/nfs/dbraw/zinc/74/91/13/572749113.db2.gz	CFDCRGKFXFGOHB-ZETCQYMHSA-N	0	0	193.206	0.475	10	30		ACEERN
C[C@@H](O)/C=C\C#CCCCO	307905127	572749170	/nfs/dbraw/zinc/74/91/70/572749170.db2.gz	ZZACVAJBWQPFMS-WILPJHFFSA-N	0	0	154.209	0.699	10	30		ACEERN
C#CC[C@@H](O)C[C@H](C=C)CO	307904032	572749206	/nfs/dbraw/zinc/74/92/06/572749206.db2.gz	YRAIGLRGEBLHSA-DTWKUNHWSA-N	0	0	154.209	0.555	10	30		ACEERN
C[C@H](C#N)NCc1nccn1C	70853158	572749386	/nfs/dbraw/zinc/74/93/86/572749386.db2.gz	UPBAFZTZLQZBON-SSDOTTSWSA-N	0	0	164.212	0.422	10	30		ACEERN
C=C(C)[C@@H]1CN[C@@H]2OC(=O)C[C@@H]21	307636609	572749394	/nfs/dbraw/zinc/74/93/94/572749394.db2.gz	URAFYSGYGFNVTR-BKPPORCPSA-N	0	0	167.208	0.671	10	30		ACEERN
CC(=O)/C=C\C(C(=O)[O-])=C(/C)N	307904638	572749549	/nfs/dbraw/zinc/74/95/49/572749549.db2.gz	QUQJXXXGCAQJLF-CWWKMNTPSA-N	0	0	169.180	0.449	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cc(C)[nH]n1	306796591	572749598	/nfs/dbraw/zinc/74/95/98/572749598.db2.gz	JSKPNXSPDZPOQB-ZETCQYMHSA-N	0	0	178.191	0.897	10	30		ACEERN
CC(=O)/C=C/C(C(=O)[O-])=C(\C)N	307904640	572749611	/nfs/dbraw/zinc/74/96/11/572749611.db2.gz	QUQJXXXGCAQJLF-FDTUMDBZSA-N	0	0	169.180	0.449	10	30		ACEERN
CC[C@H](CC#N)N1CC(O)C1	70841420	572749673	/nfs/dbraw/zinc/74/96/73/572749673.db2.gz	BHXXPVUWVRZUJI-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
C=C(C)CNC=CC(=O)OC	307904200	572749748	/nfs/dbraw/zinc/74/97/48/572749748.db2.gz	YYKWVSJWEZVZPD-PLNGDYQASA-N	0	0	155.197	0.839	10	30		ACEERN
CCOC(=O)CC(=O)C=C(C)O	307905448	572749784	/nfs/dbraw/zinc/74/97/84/572749784.db2.gz	OUCQZTDAMLWKPA-DAXSKMNVSA-N	0	0	172.180	0.971	10	30		ACEERN
COCCN(CCC#N)[C@H](C)C#N	70843539	572749855	/nfs/dbraw/zinc/74/98/55/572749855.db2.gz	BQJRLLKXTDSPDN-SECBINFHSA-N	0	0	181.239	0.761	10	30		ACEERN
CCN(C)N=Cc1cc[nH]n1	307904636	572749891	/nfs/dbraw/zinc/74/98/91/572749891.db2.gz	QUNFZVHKENERPG-UHFFFAOYSA-N	0	0	152.201	0.695	10	30		ACEERN
C#C[C@@H](C)NC=CC(=O)OC	307904792	572749924	/nfs/dbraw/zinc/74/99/24/572749924.db2.gz	ZLCPUFFYWRMUGI-KXTMECRCSA-N	0	0	153.181	0.284	10	30		ACEERN
CN(CCC1CCC1)C[C@@H](N)C#N	688702310	572749925	/nfs/dbraw/zinc/74/99/25/572749925.db2.gz	XMVSKSDLESHRBK-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
C#CCOC/C=C\[C@H](O)C#C	307904803	572749957	/nfs/dbraw/zinc/74/99/57/572749957.db2.gz	ZOIBZKGCIPRVLW-SSJHQANKSA-N	0	0	150.177	0.187	10	30		ACEERN
CC(CCCO)=NO[C@@H]1CCOC1	393491107	572749967	/nfs/dbraw/zinc/74/99/67/572749967.db2.gz	NCQMSERIIFOCMM-SECBINFHSA-N	0	0	187.239	0.940	10	30		ACEERN
C#CCN(C)c1ccnn1C	306783981	572749971	/nfs/dbraw/zinc/74/99/71/572749971.db2.gz	HDRLKLNWSGGJRO-UHFFFAOYSA-N	0	0	149.197	0.490	10	30		ACEERN
C#CCONC(=O)c1ccc(F)nc1	306710741	572749988	/nfs/dbraw/zinc/74/99/88/572749988.db2.gz	WRHBVDUPNVCTDH-UHFFFAOYSA-N	0	0	194.165	0.515	10	30		ACEERN
CSCCNC(=O)CCC=O	307905429	572750007	/nfs/dbraw/zinc/75/00/07/572750007.db2.gz	RFICFLSKBHQDRN-UHFFFAOYSA-N	0	0	175.253	0.445	10	30		ACEERN
C#CC[C@H](NN)C1CC(F)(F)C1	307637256	572750085	/nfs/dbraw/zinc/75/00/85/572750085.db2.gz	WLEWWHWNHIHTQT-ZETCQYMHSA-N	0	0	174.194	0.887	10	30		ACEERN
C#CCN(C)[S@@](=O)CCC	306743332	572750103	/nfs/dbraw/zinc/75/01/03/572750103.db2.gz	XANONHRJZCARAJ-JTQLQIEISA-N	0	0	159.254	0.625	10	30		ACEERN
C#CCCC1(O)COCCOC1	307637500	572750129	/nfs/dbraw/zinc/75/01/29/572750129.db2.gz	WWONQYKYWOQONH-UHFFFAOYSA-N	0	0	170.208	0.178	10	30		ACEERN
CC[C@@H](C)OCCC(=O)ONN	85496113	572750498	/nfs/dbraw/zinc/75/04/98/572750498.db2.gz	CZEYKEXLUZEYGC-ZCFIWIBFSA-N	0	0	176.216	0.113	10	30		ACEERN
CC(=O)CCC[C@H](O)[C@H]1O[C@@H]1C	238504894	572750692	/nfs/dbraw/zinc/75/06/92/572750692.db2.gz	BSUWIYVYQHXQPI-VGMNWLOBSA-N	0	0	172.224	0.894	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@H]1CC[C@@H](C)O1	87924098	572750757	/nfs/dbraw/zinc/75/07/57/572750757.db2.gz	OVFSRJWAEBWSEC-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
NNOC(=O)CCOC1CCCC1	85495814	572750780	/nfs/dbraw/zinc/75/07/80/572750780.db2.gz	JBUUAWHGRRZHAF-UHFFFAOYSA-N	0	0	188.227	0.257	10	30		ACEERN
CC[C@H](C)OCCC(=O)ONN	85496116	572750870	/nfs/dbraw/zinc/75/08/70/572750870.db2.gz	CZEYKEXLUZEYGC-LURJTMIESA-N	0	0	176.216	0.113	10	30		ACEERN
C=C[C@H](O)CCC(=O)OCC	85491248	572750927	/nfs/dbraw/zinc/75/09/27/572750927.db2.gz	WODGYBKSMGIIHQ-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
O=C(CS)NC[C@H]1CCC=CO1	307636931	572750930	/nfs/dbraw/zinc/75/09/30/572750930.db2.gz	VIRVDPLQTAAEFA-SSDOTTSWSA-N	0	0	187.264	0.725	10	30		ACEERN
C[C@@H]1O[C@H](C=O)[C@@H](CCC=O)O1	238507133	572750949	/nfs/dbraw/zinc/75/09/49/572750949.db2.gz	GIXSCXJCTGJLEY-XLPZGREQSA-N	0	0	172.180	0.294	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@H]1CC[C@@H](C)O1	87924100	572750991	/nfs/dbraw/zinc/75/09/91/572750991.db2.gz	OVFSRJWAEBWSEC-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@](C)(CO)N[C@H](C)C#N	70901934	572751024	/nfs/dbraw/zinc/75/10/24/572751024.db2.gz	DDFNVVSSIDSDIU-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
C#CCN1C(=O)C[C@@](C)(CC)C1=O	306718792	572751245	/nfs/dbraw/zinc/75/12/45/572751245.db2.gz	WTZLHQFRQXENTB-SNVBAGLBSA-N	0	0	179.219	0.795	10	30		ACEERN
C#C[C@@H](CCC)N[S@@](C)=O	306796311	572759092	/nfs/dbraw/zinc/75/90/92/572759092.db2.gz	HNRFJNPROZQYCQ-OIBJUYFYSA-N	0	0	159.254	0.671	10	30		ACEERN
NNOC(=O)CCOc1ccccc1	85495969	572751264	/nfs/dbraw/zinc/75/12/64/572751264.db2.gz	RRTIVNXHXDXILM-UHFFFAOYSA-N	0	0	196.206	0.377	10	30		ACEERN
CC[C@](C)(O)C#Cc1ccnn1C	306746625	572751541	/nfs/dbraw/zinc/75/15/41/572751541.db2.gz	DXQBGEGYPQWNAA-JTQLQIEISA-N	0	0	178.235	0.933	10	30		ACEERN
C=C[C@@H](O)CCC(=O)OCC	85491245	572751362	/nfs/dbraw/zinc/75/13/62/572751362.db2.gz	WODGYBKSMGIIHQ-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
CC#C[C@@H](C)[C@@H](O)C(=O)OCC	308112357	572751376	/nfs/dbraw/zinc/75/13/76/572751376.db2.gz	KUJQRAYPJOXQGZ-HTQZYQBOSA-N	0	0	170.208	0.570	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCC[C@H]1O	306751582	572751415	/nfs/dbraw/zinc/75/14/15/572751415.db2.gz	HZNCQFYPIWQWKV-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
CCCCCOCCC(=O)ONN	85496103	572751445	/nfs/dbraw/zinc/75/14/45/572751445.db2.gz	PFTOXOHSOFMTEX-UHFFFAOYSA-N	0	0	190.243	0.505	10	30		ACEERN
CC(C)CCOCCC(=O)ONN	85495841	572751471	/nfs/dbraw/zinc/75/14/71/572751471.db2.gz	VRDAOCLJVZUPCW-UHFFFAOYSA-N	0	0	190.243	0.361	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H]1CCCOC1	306796220	572751497	/nfs/dbraw/zinc/75/14/97/572751497.db2.gz	JKWYRXRLVCFMOG-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](C#N)NC[C@@H](O)C1CC1	70884278	572751569	/nfs/dbraw/zinc/75/15/69/572751569.db2.gz	OWKCTMPFQVXGSQ-POYBYMJQSA-N	0	0	154.213	0.259	10	30		ACEERN
C=C[C@@H](O)Cn1ccnc1C	306747910	572751579	/nfs/dbraw/zinc/75/15/79/572751579.db2.gz	KSLVYCQZDFLPNA-MRVPVSSYSA-N	0	0	152.197	0.738	10	30		ACEERN
N#CCN1C(=O)c2ccncc2C1=O	70906480	572751580	/nfs/dbraw/zinc/75/15/80/572751580.db2.gz	DDKDBOXWTXMJHF-UHFFFAOYSA-N	0	0	187.158	0.201	10	30		ACEERN
C=CC[C@@]1(O)CCOC[C@H]1OC	306797541	572751817	/nfs/dbraw/zinc/75/18/17/572751817.db2.gz	YOXAKDMFKKHUNU-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@H](C#N)NC[C@H](O)C1CC1	70884274	572751935	/nfs/dbraw/zinc/75/19/35/572751935.db2.gz	OWKCTMPFQVXGSQ-SVRRBLITSA-N	0	0	154.213	0.259	10	30		ACEERN
CC[C@H](C#N)NS(=O)(=O)C1CC1	70908545	572751945	/nfs/dbraw/zinc/75/19/45/572751945.db2.gz	YZJVADPOVNJVQA-ZCFIWIBFSA-N	0	0	188.252	0.370	10	30		ACEERN
C#CCOC(=O)[C@H]1CCCO[C@@H]1C	306748544	572751986	/nfs/dbraw/zinc/75/19/86/572751986.db2.gz	FJIZYEPNDDYKJI-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H]1CC(=O)N(CC)C1	306711390	572752059	/nfs/dbraw/zinc/75/20/59/572752059.db2.gz	XQZRMOPFVQFAJC-IUCAKERBSA-N	0	0	180.251	0.219	10	30		ACEERN
C[C@@H](C#N)NC[C@H](O)C1CC1	70884261	572752121	/nfs/dbraw/zinc/75/21/21/572752121.db2.gz	OWKCTMPFQVXGSQ-XPUUQOCRSA-N	0	0	154.213	0.259	10	30		ACEERN
CCN(CC)C(=CC(C)=O)NC	307909008	572752303	/nfs/dbraw/zinc/75/23/03/572752303.db2.gz	WDJXWLBRRAJSQG-VQHVLOKHSA-N	0	0	170.256	0.978	10	30		ACEERN
C=C[C@@H](C)N1CCN(C)C(=O)C1	306768982	572752308	/nfs/dbraw/zinc/75/23/08/572752308.db2.gz	ZTZVAVBDGLTZFL-MRVPVSSYSA-N	0	0	168.240	0.335	10	30		ACEERN
C#CCOC(=O)N1CCCCN1	306767660	572753603	/nfs/dbraw/zinc/75/36/03/572753603.db2.gz	CWCUXKNFRDAOSN-UHFFFAOYSA-N	0	0	168.196	0.357	10	30		ACEERN
CC#C[C@H](C)[C@H](O)C(=O)OCC	308112362	572752498	/nfs/dbraw/zinc/75/24/98/572752498.db2.gz	KUJQRAYPJOXQGZ-YUMQZZPRSA-N	0	0	170.208	0.570	10	30		ACEERN
C/C=C\C#CCCOCCO	307908922	572752665	/nfs/dbraw/zinc/75/26/65/572752665.db2.gz	FPUVGUZABTZTJY-IHWYPQMZSA-N	0	0	154.209	0.965	10	30		ACEERN
O=C(CS)NC[C@@H]1CCC=CO1	307636932	572752745	/nfs/dbraw/zinc/75/27/45/572752745.db2.gz	VIRVDPLQTAAEFA-ZETCQYMHSA-N	0	0	187.264	0.725	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H](C)O1	306711332	572752755	/nfs/dbraw/zinc/75/27/55/572752755.db2.gz	XLYXANYKAYZQME-YUMQZZPRSA-N	0	0	140.182	0.897	10	30		ACEERN
CC#C[C@H](C)[C@@H](O)C(=O)OCC	308112359	572752957	/nfs/dbraw/zinc/75/29/57/572752957.db2.gz	KUJQRAYPJOXQGZ-JGVFFNPUSA-N	0	0	170.208	0.570	10	30		ACEERN
CC#CC(=O)N(C)C[C@H](C)CO	308110824	572753012	/nfs/dbraw/zinc/75/30/12/572753012.db2.gz	JXAQLEKAGYLXNR-QMMMGPOBSA-N	0	0	169.224	0.097	10	30		ACEERN
CC#CCNC(=O)c1cccc(N)n1	306747868	572753044	/nfs/dbraw/zinc/75/30/44/572753044.db2.gz	GFGUUBOFNJUKRF-UHFFFAOYSA-N	0	0	189.218	0.417	10	30		ACEERN
ON=CC(=NO)Nc1nccs1	307909050	572753098	/nfs/dbraw/zinc/75/30/98/572753098.db2.gz	CACOQRKVPGOLCW-UHFFFAOYSA-N	0	0	186.196	0.803	10	30		ACEERN
CC[C@@H](O)CNN=CC1CC1	307909259	572753114	/nfs/dbraw/zinc/75/31/14/572753114.db2.gz	VDSTUWCKEVXLEQ-MRVPVSSYSA-N	0	0	156.229	0.743	10	30		ACEERN
CO[C@@H]1CCN(C(=O)[C@H](C)S)C1	234820533	572753286	/nfs/dbraw/zinc/75/32/86/572753286.db2.gz	PZJQTOBRXYILRE-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
N/C(COCC1CCCC1)=N\O	85488063	572753352	/nfs/dbraw/zinc/75/33/52/572753352.db2.gz	XMSVUDDUYKIVTO-UHFFFAOYSA-N	0	0	172.228	0.940	10	30		ACEERN
C=C(C)[C@@H]1OC(=O)[C@@H](CO)[C@@H]1C	306740768	572753363	/nfs/dbraw/zinc/75/33/63/572753363.db2.gz	CRPWQINDDJZMTJ-FXQIFTODSA-N	0	0	170.208	0.733	10	30		ACEERN
C#C[C@H](O)[C@@H](CCC)OC	306722148	572753375	/nfs/dbraw/zinc/75/33/75/572753375.db2.gz	INCLLXDEXORXDX-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
COCCCCC#CCO	196890425	572753572	/nfs/dbraw/zinc/75/35/72/572753572.db2.gz	NYMHRGSWPFWLPB-UHFFFAOYSA-N	0	0	142.198	0.799	10	30		ACEERN
CC#C[C@@H](O)[C@@H](C)OC	306713255	572753611	/nfs/dbraw/zinc/75/36/11/572753611.db2.gz	VBVISEZYLGNXDL-RNFRBKRXSA-N	0	0	128.171	0.406	10	30		ACEERN
CN(CCC(F)(F)F)C/C(N)=N/O	70913753	572753691	/nfs/dbraw/zinc/75/36/91/572753691.db2.gz	SABKHOUYNVODTG-UHFFFAOYSA-N	0	0	199.176	0.617	10	30		ACEERN
CC[C@](C)(CO)N[C@@H](C)C#N	70901922	572753768	/nfs/dbraw/zinc/75/37/68/572753768.db2.gz	DDFNVVSSIDSDIU-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
CC[C@H](O)CNN=CC1CC1	307909260	572753813	/nfs/dbraw/zinc/75/38/13/572753813.db2.gz	VDSTUWCKEVXLEQ-QMMMGPOBSA-N	0	0	156.229	0.743	10	30		ACEERN
CC[C@@](C)(CO)N[C@H](C)C#N	70901927	572753817	/nfs/dbraw/zinc/75/38/17/572753817.db2.gz	DDFNVVSSIDSDIU-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
C[C@@]1(COC[C@H]2CCOC2)CO1	85501893	572753823	/nfs/dbraw/zinc/75/38/23/572753823.db2.gz	PTDXHZDGYKRHCB-DTWKUNHWSA-N	0	0	172.224	0.828	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cccc(N)n1	306741253	572753868	/nfs/dbraw/zinc/75/38/68/572753868.db2.gz	DDTQEUBXRVRWRS-SSDOTTSWSA-N	0	0	189.218	0.415	10	30		ACEERN
CC[C@@H](C)SCCC(=O)ONN	85497619	572753907	/nfs/dbraw/zinc/75/39/07/572753907.db2.gz	KFCWVLHCPCTMAA-ZCFIWIBFSA-N	0	0	192.284	0.830	10	30		ACEERN
CCOCCOC[C@]1(C)CO1	85501676	572753976	/nfs/dbraw/zinc/75/39/76/572753976.db2.gz	ONIBFSRZTKBKNI-MRVPVSSYSA-N	0	0	160.213	0.828	10	30		ACEERN
CC(C)SCCC(=O)ONN	85497679	572754029	/nfs/dbraw/zinc/75/40/29/572754029.db2.gz	IVTJAYNZEIHVEJ-UHFFFAOYSA-N	0	0	178.257	0.440	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)[C@@H](CCO)O1	308110849	572754132	/nfs/dbraw/zinc/75/41/32/572754132.db2.gz	JYZQZFSQVCVTHQ-IWSPIJDZSA-N	0	0	172.224	0.463	10	30		ACEERN
CCO/N=C(\C(C)=O)C(=O)OC	307910048	572754569	/nfs/dbraw/zinc/75/45/69/572754569.db2.gz	XXZQOHAFEGETTH-SOFGYWHQSA-N	0	0	173.168	0.141	10	30		ACEERN
N#Cc1cnc2cncnc2n1	117729828	572754388	/nfs/dbraw/zinc/75/43/88/572754388.db2.gz	GRZNNYMVNLXQAR-UHFFFAOYSA-N	0	0	157.136	0.291	10	30		ACEERN
C=C[C@@H](C)N1CCCN1	306797385	572754520	/nfs/dbraw/zinc/75/45/20/572754520.db2.gz	KNQVJPIVEGBBFS-SSDOTTSWSA-N	0	0	126.203	0.771	10	30		ACEERN
CC[C@@](C)(CO)N[C@@H](C)C#N	70901914	572754535	/nfs/dbraw/zinc/75/45/35/572754535.db2.gz	DDFNVVSSIDSDIU-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
C#C[C@@H](O)c1c(C)cnn1C	306719760	572754564	/nfs/dbraw/zinc/75/45/64/572754564.db2.gz	LUFGVDUDIIQWAK-SSDOTTSWSA-N	0	0	150.181	0.395	10	30		ACEERN
CC#CC(=O)N[C@H](C)CC(C)(C)O	306794379	572754602	/nfs/dbraw/zinc/75/46/02/572754602.db2.gz	HRJHKINIKNJCEF-MRVPVSSYSA-N	0	0	183.251	0.675	10	30		ACEERN
C[C@@]1(COC[C@@H]2CCOC2)CO1	85501891	572754648	/nfs/dbraw/zinc/75/46/48/572754648.db2.gz	PTDXHZDGYKRHCB-RKDXNWHRSA-N	0	0	172.224	0.828	10	30		ACEERN
CCCCN1CCN[C@@H]1C=NO	307909639	572754775	/nfs/dbraw/zinc/75/47/75/572754775.db2.gz	DJTWVNBGLNLRMA-QMMMGPOBSA-N	0	0	171.244	0.478	10	30		ACEERN
C=C1C[C@@H](O)[C@@H](C)[C@H](O)C1=C	306766654	572754796	/nfs/dbraw/zinc/75/47/96/572754796.db2.gz	BOMHPCXTIJKSRE-IWSPIJDZSA-N	0	0	154.209	0.860	10	30		ACEERN
C#CCCNC(=O)N1CCSCC1	306715193	572754840	/nfs/dbraw/zinc/75/48/40/572754840.db2.gz	RXQRLRVAPOFLCC-UHFFFAOYSA-N	0	0	198.291	0.768	10	30		ACEERN
CO[C@H](C)CCNC(=O)CS	307909867	572754851	/nfs/dbraw/zinc/75/48/51/572754851.db2.gz	VMDNMBHIEBCNDD-ZCFIWIBFSA-N	0	0	177.269	0.457	10	30		ACEERN
C[C@@H](S)C(=O)N(C)CCC#N	235250981	572754918	/nfs/dbraw/zinc/75/49/18/572754918.db2.gz	HBWDHZLHYZEESN-ZCFIWIBFSA-N	0	0	172.253	0.677	10	30		ACEERN
CC[C@H](C)SCCC(=O)ONN	85497621	572754971	/nfs/dbraw/zinc/75/49/71/572754971.db2.gz	KFCWVLHCPCTMAA-LURJTMIESA-N	0	0	192.284	0.830	10	30		ACEERN
C=C1O[C@@H](C)C[C@H]1O	306769219	572755002	/nfs/dbraw/zinc/75/50/02/572755002.db2.gz	ADXNQBWVCZIKDZ-UJURSFKZSA-N	0	0	114.144	0.670	10	30		ACEERN
CC(=O)C1=C(N)C(C)(C)N(C)C1=O	196882755	572755047	/nfs/dbraw/zinc/75/50/47/572755047.db2.gz	CLIBGPHALXWUQV-UHFFFAOYSA-N	0	0	182.223	0.039	10	30		ACEERN
CCCSCCC(=O)ONN	85497615	572755069	/nfs/dbraw/zinc/75/50/69/572755069.db2.gz	OEXUFXPAKGHKJD-UHFFFAOYSA-N	0	0	178.257	0.441	10	30		ACEERN
CC[C@H](O)[C@H]1C[C@H](CC=O)C(=O)O1	308114401	572755082	/nfs/dbraw/zinc/75/50/82/572755082.db2.gz	SGIXNYXLQZBXJL-BIIVOSGPSA-N	0	0	186.207	0.278	10	30		ACEERN
COC[C@@H](C)OC[C@]1(C)CO1	85501957	572755141	/nfs/dbraw/zinc/75/51/41/572755141.db2.gz	CUTNXTOSCHPNDP-HTQZYQBOSA-N	0	0	160.213	0.827	10	30		ACEERN
CCCCN1CCN[C@H]1C=NO	307909638	572755184	/nfs/dbraw/zinc/75/51/84/572755184.db2.gz	DJTWVNBGLNLRMA-MRVPVSSYSA-N	0	0	171.244	0.478	10	30		ACEERN
CCCCSCCC(=O)ONN	85497656	572755225	/nfs/dbraw/zinc/75/52/25/572755225.db2.gz	ODKWQHCXEKUEOU-UHFFFAOYSA-N	0	0	192.284	0.831	10	30		ACEERN
C#CC[N@@H+](C)C1(C(=O)[O-])CCC1	306773797	572755204	/nfs/dbraw/zinc/75/52/04/572755204.db2.gz	JDWLGMAVOXJNHR-UHFFFAOYSA-N	0	0	167.208	0.559	10	30		ACEERN
CCOCCOC[C@@]1(C)CO1	85501677	572755525	/nfs/dbraw/zinc/75/55/25/572755525.db2.gz	ONIBFSRZTKBKNI-QMMMGPOBSA-N	0	0	160.213	0.828	10	30		ACEERN
COCCCOC[C@@]1(C)CO1	85501864	572755623	/nfs/dbraw/zinc/75/56/23/572755623.db2.gz	DZCPXMVXJNSILI-QMMMGPOBSA-N	0	0	160.213	0.828	10	30		ACEERN
C=C[C@@H]1O[C@H]([C@@H](O)CO)C[C@H]1C	306761155	572755752	/nfs/dbraw/zinc/75/57/52/572755752.db2.gz	RNBKXRMSSZSBDV-XGEHTFHBSA-N	0	0	172.224	0.319	10	30		ACEERN
COC(=O)[C@H](C)[C@H]1CC[C@H](C=O)O1	308114398	572755759	/nfs/dbraw/zinc/75/57/59/572755759.db2.gz	SFYMAYCCGCFNOG-BWZBUEFSSA-N	0	0	186.207	0.542	10	30		ACEERN
CON=C(Cl)C(C)=O	394934528	572755760	/nfs/dbraw/zinc/75/57/60/572755760.db2.gz	JLORHZIYLJYXLR-UHFFFAOYSA-N	0	0	135.550	0.774	10	30		ACEERN
C=CC[C@H](C)C[C@@H](O)CO	306749420	572755796	/nfs/dbraw/zinc/75/57/96/572755796.db2.gz	FZALJBIEPQDODX-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
COC[C@H](C)OC[C@@]1(C)CO1	85501958	572755798	/nfs/dbraw/zinc/75/57/98/572755798.db2.gz	CUTNXTOSCHPNDP-YUMQZZPRSA-N	0	0	160.213	0.827	10	30		ACEERN
COC[C@@H](C#N)NCC(F)(F)F	308114376	572755906	/nfs/dbraw/zinc/75/59/06/572755906.db2.gz	LTTQSWWTZSWIJS-RXMQYKEDSA-N	0	0	182.145	0.677	10	30		ACEERN
C#CCON=c1cc(C)[nH]cn1	306725448	572755942	/nfs/dbraw/zinc/75/59/42/572755942.db2.gz	XKNQNAZGPOXUMU-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cnoc1	306755650	572755968	/nfs/dbraw/zinc/75/59/68/572755968.db2.gz	LHKCJZWJOJLAEO-ZCFIWIBFSA-N	0	0	166.180	0.979	10	30		ACEERN
C[C@@H](S)C(=O)N(C)[C@@H]1CCOC1	235254412	572755985	/nfs/dbraw/zinc/75/59/85/572755985.db2.gz	DDTYKTDUVJTFAH-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
CC#C[C@@H](O)[C@H](C)OC	306713254	572756040	/nfs/dbraw/zinc/75/60/40/572756040.db2.gz	VBVISEZYLGNXDL-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
C[C@]1(COC[C@H]2CCOC2)CO1	85501892	572756258	/nfs/dbraw/zinc/75/62/58/572756258.db2.gz	PTDXHZDGYKRHCB-IUCAKERBSA-N	0	0	172.224	0.828	10	30		ACEERN
C[C@H](C#N)N(C)CC1(CO)CC1	308112729	572756287	/nfs/dbraw/zinc/75/62/87/572756287.db2.gz	KVOXPIDVBQQXOP-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C=CCCC(=O)[C@@H](C)O	235252859	572756297	/nfs/dbraw/zinc/75/62/97/572756297.db2.gz	OFBHVIVGNNHDFZ-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C[C@@H]1CCC[C@H]1[C@H](O)CO	306715204	572756313	/nfs/dbraw/zinc/75/63/13/572756313.db2.gz	RYIOXEPRSXMIKR-IWSPIJDZSA-N	0	0	156.225	0.942	10	30		ACEERN
CN1N=CC[C@H]1C#N	117735981	572756424	/nfs/dbraw/zinc/75/64/24/572756424.db2.gz	QRQJJCKIWBQHQG-YFKPBYRVSA-N	0	0	109.132	0.200	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@H]1C1CC1	306723572	572756444	/nfs/dbraw/zinc/75/64/44/572756444.db2.gz	HHSLKDYICACRSO-IUCAKERBSA-N	0	0	194.303	0.882	10	30		ACEERN
COC[C@@H](C)OC[C@@]1(C)CO1	85501959	572756456	/nfs/dbraw/zinc/75/64/56/572756456.db2.gz	CUTNXTOSCHPNDP-SFYZADRCSA-N	0	0	160.213	0.827	10	30		ACEERN
C[C@]1(COC[C@@H]2CCCO2)CO1	85501684	572756471	/nfs/dbraw/zinc/75/64/71/572756471.db2.gz	KNKZOGHQLYPCTF-IUCAKERBSA-N	0	0	172.224	0.971	10	30		ACEERN
C[C@]1(COC[C@@H]2CCOC2)CO1	85501890	572756498	/nfs/dbraw/zinc/75/64/98/572756498.db2.gz	PTDXHZDGYKRHCB-BDAKNGLRSA-N	0	0	172.224	0.828	10	30		ACEERN
COC[C@H](C)OC[C@]1(C)CO1	85501956	572756506	/nfs/dbraw/zinc/75/65/06/572756506.db2.gz	CUTNXTOSCHPNDP-JGVFFNPUSA-N	0	0	160.213	0.827	10	30		ACEERN
C[C@]1(COC[C@H]2CCCO2)CO1	85501686	572756579	/nfs/dbraw/zinc/75/65/79/572756579.db2.gz	KNKZOGHQLYPCTF-BDAKNGLRSA-N	0	0	172.224	0.971	10	30		ACEERN
CC[C@H](O)[C@@H]1C[C@H](CC=O)C(=O)O1	308114402	572756614	/nfs/dbraw/zinc/75/66/14/572756614.db2.gz	SGIXNYXLQZBXJL-FXQIFTODSA-N	0	0	186.207	0.278	10	30		ACEERN
CC(C)CSCCC(=O)ONN	85497631	572756661	/nfs/dbraw/zinc/75/66/61/572756661.db2.gz	VOFZZFDNQSGPDZ-UHFFFAOYSA-N	0	0	192.284	0.687	10	30		ACEERN
C#CC[C@@H](O)Cn1ccnc1	306753620	572756763	/nfs/dbraw/zinc/75/67/63/572756763.db2.gz	PCEADBNPFLSKMJ-MRVPVSSYSA-N	0	0	150.181	0.267	10	30		ACEERN
CC(=NO)[C@@]1(O)CCCC[C@H]1O	308115191	572756836	/nfs/dbraw/zinc/75/68/36/572756836.db2.gz	MDEUZEGJRZOWKZ-SFYZADRCSA-N	0	0	173.212	0.503	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)[C@@H](C)S	235253940	572756853	/nfs/dbraw/zinc/75/68/53/572756853.db2.gz	HASOMZRMENIQFA-NTSWFWBYSA-N	0	0	177.269	0.144	10	30		ACEERN
C#CCOC(=O)[C@H]1CCCO[C@H]1C	306748549	572756870	/nfs/dbraw/zinc/75/68/70/572756870.db2.gz	FJIZYEPNDDYKJI-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
CN1N=CC[C@@H]1C#N	117735978	572756905	/nfs/dbraw/zinc/75/69/05/572756905.db2.gz	QRQJJCKIWBQHQG-RXMQYKEDSA-N	0	0	109.132	0.200	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C1=COCC1	306750284	572757027	/nfs/dbraw/zinc/75/70/27/572757027.db2.gz	GMXAULSCJNTHRN-VIFPVBQESA-N	0	0	179.219	0.819	10	30		ACEERN
N#C[C@@H]1CSC=N1	117733235	572757066	/nfs/dbraw/zinc/75/70/66/572757066.db2.gz	BZHYTEBDWJRSRY-SCSAIBSYSA-N	0	0	112.157	0.654	10	30		ACEERN
N#C[C@H]1CSC=N1	117733237	572757098	/nfs/dbraw/zinc/75/70/98/572757098.db2.gz	BZHYTEBDWJRSRY-BYPYZUCNSA-N	0	0	112.157	0.654	10	30		ACEERN
C#CC(=O)N1CC(C2CCC2)C1	306705423	572757141	/nfs/dbraw/zinc/75/71/41/572757141.db2.gz	HRZXZQOBEDEJHD-UHFFFAOYSA-N	0	0	163.220	0.878	10	30		ACEERN
CC(=NO)[C@]1(O)CCCC[C@H]1O	308115188	572757212	/nfs/dbraw/zinc/75/72/12/572757212.db2.gz	MDEUZEGJRZOWKZ-HTQZYQBOSA-N	0	0	173.212	0.503	10	30		ACEERN
CC(=NO)[C@]1(O)CCCC[C@@H]1O	308115189	572757223	/nfs/dbraw/zinc/75/72/23/572757223.db2.gz	MDEUZEGJRZOWKZ-JGVFFNPUSA-N	0	0	173.212	0.503	10	30		ACEERN
C[C@@H](S)C(=O)N(C)[C@H]1CCOC1	235254999	572757228	/nfs/dbraw/zinc/75/72/28/572757228.db2.gz	DDTYKTDUVJTFAH-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C=C(C)CCN1C[C@H](O)CC1=O	306771982	572757238	/nfs/dbraw/zinc/75/72/38/572757238.db2.gz	RXKWNUUADPYYBX-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
C=C[C@@H]1CCC[C@@H]1[C@@H](O)CO	306715205	572757290	/nfs/dbraw/zinc/75/72/90/572757290.db2.gz	RYIOXEPRSXMIKR-VGMNWLOBSA-N	0	0	156.225	0.942	10	30		ACEERN
C[C@@H](C#N)N(C)CC1(CO)CC1	308112731	572757306	/nfs/dbraw/zinc/75/73/06/572757306.db2.gz	KVOXPIDVBQQXOP-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C#CCONC(=O)OCC	306758762	572757867	/nfs/dbraw/zinc/75/78/67/572757867.db2.gz	VNXYYVQFJPOHPF-UHFFFAOYSA-N	0	0	143.142	0.297	10	30		ACEERN
C[C@@H](S)C(=O)N(C)[C@H](C)CO	235254666	572757391	/nfs/dbraw/zinc/75/73/91/572757391.db2.gz	HASOMZRMENIQFA-PHDIDXHHSA-N	0	0	177.269	0.144	10	30		ACEERN
C/C=C/[C@H]1O[C@H]1C#C[C@@H](C)O	306796276	572757413	/nfs/dbraw/zinc/75/74/13/572757413.db2.gz	HJKHTUJNPSAVNG-FNIGLHSCSA-N	0	0	152.193	0.714	10	30		ACEERN
C#CCON=c1ncc(C)c[nH]1	306797079	572757495	/nfs/dbraw/zinc/75/74/95/572757495.db2.gz	XPNQAUBBYGVKRQ-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
Cc1nc(CCO)cn1CCC#N	238521801	572757520	/nfs/dbraw/zinc/75/75/20/572757520.db2.gz	GJSWXXFYROPOIQ-UHFFFAOYSA-N	0	0	179.223	0.640	10	30		ACEERN
C=C[C@@H]1O[C@H]([C@@H](O)CO)C[C@@H]1C	306761153	572757543	/nfs/dbraw/zinc/75/75/43/572757543.db2.gz	RNBKXRMSSZSBDV-JBDRJPRFSA-N	0	0	172.224	0.319	10	30		ACEERN
COC(=O)[C@H](C)[C@@H]1CC[C@H](C=O)O1	308114400	572757659	/nfs/dbraw/zinc/75/76/59/572757659.db2.gz	SFYMAYCCGCFNOG-PRJMDXOYSA-N	0	0	186.207	0.542	10	30		ACEERN
Cc1ncc(C#CCO)n1C	306755367	572757667	/nfs/dbraw/zinc/75/76/67/572757667.db2.gz	ORSZWRURUGJCCT-UHFFFAOYSA-N	0	0	150.181	0.072	10	30		ACEERN
COc1nc(OC)c(CC=O)s1	308116414	572758158	/nfs/dbraw/zinc/75/81/58/572758158.db2.gz	MSSZXTVQSMLRKB-UHFFFAOYSA-N	0	0	187.220	0.902	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCO[C@H]1C)C(=O)[O-]	235338337	572758551	/nfs/dbraw/zinc/75/85/51/572758551.db2.gz	BSTJBKVODMTZKG-JGVFFNPUSA-N	0	0	185.223	0.394	10	30		ACEERN
CCC[C@](C)(O)C[C@H]1O[C@H]1CO	308116267	572758223	/nfs/dbraw/zinc/75/82/23/572758223.db2.gz	MPWVESKGJIAMOG-VGMNWLOBSA-N	0	0	174.240	0.687	10	30		ACEERN
CCC[C@](C)(O)C[C@@H]1O[C@H]1CO	308116265	572758387	/nfs/dbraw/zinc/75/83/87/572758387.db2.gz	MPWVESKGJIAMOG-CIUDSAMLSA-N	0	0	174.240	0.687	10	30		ACEERN
C#CCCC(=O)N[C@@H](CC)COC	393538257	572758490	/nfs/dbraw/zinc/75/84/90/572758490.db2.gz	MVROGZFCXHIZFC-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
CSC(=NC#N)N1CC[NH2+]CC1	307922967	572758610	/nfs/dbraw/zinc/75/86/10/572758610.db2.gz	JBDFNCRSASAEGK-UHFFFAOYSA-N	0	0	184.268	0.092	10	30		ACEERN
N#Cc1c([O-])ccc2c1[C@H]([NH3+])CC2=O	713745077	572758654	/nfs/dbraw/zinc/75/86/54/572758654.db2.gz	SBWAENADVXFNGF-SSDOTTSWSA-N	0	0	188.186	0.850	10	30		ACEERN
C#CC(C)(C)N1C(=O)[C@H]2CC[C@@H]2C1=O	306768003	572758715	/nfs/dbraw/zinc/75/87/15/572758715.db2.gz	DETLAFNTRFRKDI-YUMQZZPRSA-N	0	0	191.230	0.793	10	30		ACEERN
C#CCOc1ccc(N)c([N+](=O)[O-])n1	306753409	572758748	/nfs/dbraw/zinc/75/87/48/572758748.db2.gz	JISBVJOHRTYKRV-UHFFFAOYSA-N	0	0	193.162	0.584	10	30		ACEERN
N#Cc1ncn(COCC2CC2)n1	236210934	572758842	/nfs/dbraw/zinc/75/88/42/572758842.db2.gz	RFQLOUQEUTXKAN-UHFFFAOYSA-N	0	0	178.195	0.534	10	30		ACEERN
COCCNN=CC1(F)CC1	307923261	572758808	/nfs/dbraw/zinc/75/88/08/572758808.db2.gz	NTZZTEGVLPDIJS-UHFFFAOYSA-N	0	0	160.192	0.710	10	30		ACEERN
N#Cc1c([O-])ccc2c1[C@@H]([NH3+])CC2=O	713745081	572758950	/nfs/dbraw/zinc/75/89/50/572758950.db2.gz	SBWAENADVXFNGF-ZETCQYMHSA-N	0	0	188.186	0.850	10	30		ACEERN
C/C=C(/CC#N)OCC(=O)OC	307921507	572759065	/nfs/dbraw/zinc/75/90/65/572759065.db2.gz	FJKZSEYRVLVNQQ-CLTKARDFSA-N	0	0	169.180	0.993	10	30		ACEERN
C=CCN1CC(n2cccn2)C1	306726697	572759083	/nfs/dbraw/zinc/75/90/83/572759083.db2.gz	ARLXARYFPYULGJ-UHFFFAOYSA-N	0	0	163.224	0.926	10	30		ACEERN
C#CCONc1cc(=O)[nH]c(CC)n1	306724191	572759135	/nfs/dbraw/zinc/75/91/35/572759135.db2.gz	IHRWSIGJOKZAJT-UHFFFAOYSA-N	0	0	193.206	0.721	10	30		ACEERN
C=CC[C@@H](C)C[C@H](O)CO	306749421	572759327	/nfs/dbraw/zinc/75/93/27/572759327.db2.gz	FZALJBIEPQDODX-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
CC(C)(C)C=NNS(C)(=O)=O	307912039	572759410	/nfs/dbraw/zinc/75/94/10/572759410.db2.gz	XJSFQQBCBKDCLD-UHFFFAOYSA-N	0	0	178.257	0.568	10	30		ACEERN
C#CCCNC=CC(=O)OC	234563609	572760150	/nfs/dbraw/zinc/76/01/50/572760150.db2.gz	JHSFAHKTEURJLJ-FNORWQNLSA-N	0	0	153.181	0.286	10	30		ACEERN
CCC[C@](C)(O)C[C@H]1O[C@@H]1CO	308116266	572759514	/nfs/dbraw/zinc/75/95/14/572759514.db2.gz	MPWVESKGJIAMOG-HLTSFMKQSA-N	0	0	174.240	0.687	10	30		ACEERN
N#CCCCOC(=O)CC#N	307922236	572760208	/nfs/dbraw/zinc/76/02/08/572760208.db2.gz	MMFMZFNDFVDPSD-UHFFFAOYSA-N	0	0	152.153	0.747	10	30		ACEERN
C=C(C)CNC=CC(=O)OC	234561656	572760216	/nfs/dbraw/zinc/76/02/16/572760216.db2.gz	YYKWVSJWEZVZPD-SNAWJCMRSA-N	0	0	155.197	0.839	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H](OC)C1	306720601	572760636	/nfs/dbraw/zinc/76/06/36/572760636.db2.gz	ZZWJIAIAHGJSLO-OCAPTIKFSA-N	0	0	198.291	0.261	10	30		ACEERN
C#CCCS(=O)(=O)NCCC	307921081	572760759	/nfs/dbraw/zinc/76/07/59/572760759.db2.gz	LBJJIZNSGFXKSN-UHFFFAOYSA-N	0	0	175.253	0.339	10	30		ACEERN
C#CC[NH2+]Cc1cccc(C(=O)[O-])n1	236472031	572760839	/nfs/dbraw/zinc/76/08/39/572760839.db2.gz	SWKFGXKEITUMPZ-UHFFFAOYSA-N	0	0	190.202	0.503	10	30		ACEERN
C=C[C@H](O)c1cnco1	306722853	572760925	/nfs/dbraw/zinc/76/09/25/572760925.db2.gz	QNIBBJOEEXCBQW-YFKPBYRVSA-N	0	0	125.127	0.894	10	30		ACEERN
CSC(=NC#N)N1CC[C@@H]([NH3+])C1	307922949	572760928	/nfs/dbraw/zinc/76/09/28/572760928.db2.gz	ISULFWZNTBTKNF-ZCFIWIBFSA-N	0	0	184.268	0.219	10	30		ACEERN
COCC(COC)OCC#N	307923241	572761034	/nfs/dbraw/zinc/76/10/34/572761034.db2.gz	NQYGVOQQZJHPBO-UHFFFAOYSA-N	0	0	159.185	0.188	10	30		ACEERN
CCC[C@](C)(O)C[C@@H]1O[C@@H]1CO	308116268	572761172	/nfs/dbraw/zinc/76/11/72/572761172.db2.gz	MPWVESKGJIAMOG-YIZRAAEISA-N	0	0	174.240	0.687	10	30		ACEERN
C=CCCCCCNOCC(N)=O	236219329	572761470	/nfs/dbraw/zinc/76/14/70/572761470.db2.gz	LUTZJKMDWULDTC-UHFFFAOYSA-N	0	0	186.255	0.739	10	30		ACEERN
COCC(=O)OC[C@H](C)C#N	307912417	572761466	/nfs/dbraw/zinc/76/14/66/572761466.db2.gz	XUWQPHHESZSXEN-ZCFIWIBFSA-N	0	0	157.169	0.336	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@H]1[C@H](C)O	307912724	572761458	/nfs/dbraw/zinc/76/14/58/572761458.db2.gz	MCGYDNGEGNOQFR-FXQIFTODSA-N	0	0	169.224	0.448	10	30		ACEERN
C#CCN(C)[S@](=O)C(C)C	306769859	572768513	/nfs/dbraw/zinc/76/85/13/572768513.db2.gz	BGVPCFDVTJTWMB-SNVBAGLBSA-N	0	0	159.254	0.624	10	30		ACEERN
CCC(C#N)C(=O)[C@H]1COCCO1	55302144	572761904	/nfs/dbraw/zinc/76/19/04/572761904.db2.gz	SPBYVBXIPOPZRB-JGVFFNPUSA-N	0	0	183.207	0.521	10	30		ACEERN
CNC(C)=C1C=C[C@H](C)NC1=O	307913372	572761701	/nfs/dbraw/zinc/76/17/01/572761701.db2.gz	PBCAQBJOXINTNT-UNJSAKLGSA-N	0	0	166.224	0.768	10	30		ACEERN
CCN(CCO)N=CC(C)C	307912448	572761811	/nfs/dbraw/zinc/76/18/11/572761811.db2.gz	JQYYYGZROPGZQA-UHFFFAOYSA-N	0	0	158.245	0.942	10	30		ACEERN
C[C@@]1(O)CCCC(C=O)=C1O	307913441	572761824	/nfs/dbraw/zinc/76/18/24/572761824.db2.gz	LQGZLZDDMJSFMF-RPSMYOMKSA-N	0	0	156.181	0.932	10	30		ACEERN
C=C(CC)C[C@H](O)C(=O)OC	307914791	572762241	/nfs/dbraw/zinc/76/22/41/572762241.db2.gz	PBZZYOWGBYQRSO-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
CC=CC(=O)C[C@H](N)C(=O)OC	307914916	572761976	/nfs/dbraw/zinc/76/19/76/572761976.db2.gz	VQBMLMGJPHJQHH-AVALRIAPSA-N	0	0	171.196	0.022	10	30		ACEERN
CO[C@H](C)CNC(=O)CCCS	308121127	572761995	/nfs/dbraw/zinc/76/19/95/572761995.db2.gz	PYRXGXLMCMPHJI-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
C#CCN(CC=C)C(=O)OC	307913197	572762807	/nfs/dbraw/zinc/76/28/07/572762807.db2.gz	YVIQWOBWALPHHY-UHFFFAOYSA-N	0	0	153.181	0.874	10	30		ACEERN
C=CC[C@H](OC(=O)C=C)[C@H](O)CO	308121311	572762033	/nfs/dbraw/zinc/76/20/33/572762033.db2.gz	JKNRUGHUBUTVQH-SFYZADRCSA-N	0	0	186.207	0.014	10	30		ACEERN
CC#CC[C@H]1OCCC[C@H]1O	307708150	572762100	/nfs/dbraw/zinc/76/21/00/572762100.db2.gz	IJOHATGACPHACV-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C#C[C@@H]([C@H](C)C(N)=O)[C@@H](C)OC	307918913	572768317	/nfs/dbraw/zinc/76/83/17/572768317.db2.gz	WHGPGLSQQOYEGV-RNJXMRFFSA-N	0	0	169.224	0.392	10	30		ACEERN
COC(=O)/C=C/C(=O)CCC=O	307913970	572762227	/nfs/dbraw/zinc/76/22/27/572762227.db2.gz	RIHKSAASNSGDDY-SNAWJCMRSA-N	0	0	170.164	0.264	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H](C)O1	306711325	572762285	/nfs/dbraw/zinc/76/22/85/572762285.db2.gz	XLYXANYKAYZQME-HTQZYQBOSA-N	0	0	140.182	0.897	10	30		ACEERN
C/C=C/[C@H]1O[C@H]1C#C[C@H](C)O	306796277	572762542	/nfs/dbraw/zinc/76/25/42/572762542.db2.gz	HJKHTUJNPSAVNG-FWMNBOHYSA-N	0	0	152.193	0.714	10	30		ACEERN
C=CCCON=C(N)CCO	307914433	572762695	/nfs/dbraw/zinc/76/26/95/572762695.db2.gz	BDNOCPKSGPSSOJ-UHFFFAOYSA-N	0	0	158.201	0.234	10	30		ACEERN
CCC[C@@](C)(O)C[C@@H]1O[C@H]1C=O	307913932	572762738	/nfs/dbraw/zinc/76/27/38/572762738.db2.gz	QVEICCJNQJBLPM-XHNCKOQMSA-N	0	0	172.224	0.894	10	30		ACEERN
CC(=O)C[C@@H](C)[C@H](O)[C@H](C)C=O	307914864	572762741	/nfs/dbraw/zinc/76/27/41/572762741.db2.gz	UZNAJXGMTSJLTF-BHNWBGBOSA-N	0	0	172.224	0.798	10	30		ACEERN
C/C=N\C[C@@H](O)COCCC	307913403	572762797	/nfs/dbraw/zinc/76/27/97/572762797.db2.gz	LIIISKUERUBRJD-HMXLAXJASA-N	0	0	159.229	0.865	10	30		ACEERN
C#CC(=O)NCCCCSC	307913912	572762828	/nfs/dbraw/zinc/76/28/28/572762828.db2.gz	AEHCUFXOZWNJIO-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
C#C[C@H](O)C[C@H](C)CCCO	307914765	572762831	/nfs/dbraw/zinc/76/28/31/572762831.db2.gz	OUWREMSWEBSQBE-BDAKNGLRSA-N	0	0	156.225	0.779	10	30		ACEERN
C=C(C)[C@@H](NN)c1cncnc1C	306767962	572762866	/nfs/dbraw/zinc/76/28/66/572762866.db2.gz	DDAKPZWMURQECB-SECBINFHSA-N	0	0	178.239	0.866	10	30		ACEERN
CCN(C)N=C[C@H]1CCOC1	307912808	572762899	/nfs/dbraw/zinc/76/28/99/572762899.db2.gz	YHSKLLUOAUQUEE-MRVPVSSYSA-N	0	0	156.229	0.960	10	30		ACEERN
COCC(=O)OC[C@@H](C)C#N	307912416	572762904	/nfs/dbraw/zinc/76/29/04/572762904.db2.gz	XUWQPHHESZSXEN-LURJTMIESA-N	0	0	157.169	0.336	10	30		ACEERN
C#CCCC(=O)OCCCO	307912827	572762942	/nfs/dbraw/zinc/76/29/42/572762942.db2.gz	YJAGVHKUCNTPPO-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
COCC[S@@](=O)CCC[C@H]1CO1	308120905	572762954	/nfs/dbraw/zinc/76/29/54/572762954.db2.gz	PQTAOXQLZBOIAE-UFBFGSQYSA-N	0	0	192.280	0.561	10	30		ACEERN
C=CCCCOC(=O)[C@H](C)O	307912799	572762957	/nfs/dbraw/zinc/76/29/57/572762957.db2.gz	YGHOFRUCLVIUHZ-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
COCCNN=CCCSC	307913753	572762960	/nfs/dbraw/zinc/76/29/60/572762960.db2.gz	ZXGNIJUIKMJHIG-UHFFFAOYSA-N	0	0	176.285	0.961	10	30		ACEERN
COCC[S@](=O)CCC[C@@H]1CO1	308120903	572762988	/nfs/dbraw/zinc/76/29/88/572762988.db2.gz	PQTAOXQLZBOIAE-PRHODGIISA-N	0	0	192.280	0.561	10	30		ACEERN
CCC(C#N)C(=O)[C@@H]1COCCO1	55302140	572763154	/nfs/dbraw/zinc/76/31/54/572763154.db2.gz	SPBYVBXIPOPZRB-YUMQZZPRSA-N	0	0	183.207	0.521	10	30		ACEERN
O[C@@H]1C#CC=CCC#CC=C1	307914811	572763166	/nfs/dbraw/zinc/76/31/66/572763166.db2.gz	PGBPYGYARMOINW-SNVBAGLBSA-N	0	0	144.173	0.870	10	30		ACEERN
C[C@]1(O)CCCC(C=O)=C1O	307913442	572763177	/nfs/dbraw/zinc/76/31/77/572763177.db2.gz	LQGZLZDDMJSFMF-SLGIHZDVSA-N	0	0	156.181	0.932	10	30		ACEERN
C=C[C@H](C)C[C@@H](O)C(=O)OC	307914490	572763714	/nfs/dbraw/zinc/76/37/14/572763714.db2.gz	OJGIVFYAMBYPQU-NKWVEPMBSA-N	0	0	158.197	0.733	10	30		ACEERN
C#CC[N@H+](CCO)CCCF	307914066	572763348	/nfs/dbraw/zinc/76/33/48/572763348.db2.gz	AOLFCJYESNPAGH-UHFFFAOYSA-N	0	0	159.204	0.274	10	30		ACEERN
COCC[S@@](=O)CCC[C@@H]1CO1	308120902	572763402	/nfs/dbraw/zinc/76/34/02/572763402.db2.gz	PQTAOXQLZBOIAE-PELKAZGASA-N	0	0	192.280	0.561	10	30		ACEERN
C#CC(=O)NCCC1=CCOCC1	306708457	572763473	/nfs/dbraw/zinc/76/34/73/572763473.db2.gz	OSGWTQBGJIXXLW-UHFFFAOYSA-N	0	0	179.219	0.473	10	30		ACEERN
CC1(Cn2nnc(C#N)c2N)CCC1	713499158	572763518	/nfs/dbraw/zinc/76/35/18/572763518.db2.gz	PQUVBMRCBTWFJJ-UHFFFAOYSA-N	0	0	191.238	0.922	10	30		ACEERN
C=C[C@@H]1C=CC[C@H]1[C@H](O)CO	306753861	572763536	/nfs/dbraw/zinc/76/35/36/572763536.db2.gz	JSRPQNAHMHAPCF-IWSPIJDZSA-N	0	0	154.209	0.718	10	30		ACEERN
Cc1noc(C2CN(CC#N)C2)n1	49482666	572763550	/nfs/dbraw/zinc/76/35/50/572763550.db2.gz	NUYNUABBHUGAFG-UHFFFAOYSA-N	0	0	178.195	0.301	10	30		ACEERN
O[C@H]1C#CC=CCC#CC=C1	307914810	572763614	/nfs/dbraw/zinc/76/36/14/572763614.db2.gz	PGBPYGYARMOINW-JTQLQIEISA-N	0	0	144.173	0.870	10	30		ACEERN
NC(=S)NN=C1CCCC(=O)C1	307914273	572763627	/nfs/dbraw/zinc/76/36/27/572763627.db2.gz	SFRYLZIOCHYBAU-UHFFFAOYSA-N	0	0	185.252	0.319	10	30		ACEERN
COCC[S@](=O)CCC[C@H]1CO1	308120904	572763642	/nfs/dbraw/zinc/76/36/42/572763642.db2.gz	PQTAOXQLZBOIAE-QPUJVOFHSA-N	0	0	192.280	0.561	10	30		ACEERN
CC#CCS(=O)(=O)NCC1CC1	308121080	572763676	/nfs/dbraw/zinc/76/36/76/572763676.db2.gz	PUWLZPNCMWREGC-UHFFFAOYSA-N	0	0	187.264	0.339	10	30		ACEERN
CC(=O)OC/C(C)=N\CCO	307914459	572763678	/nfs/dbraw/zinc/76/36/78/572763678.db2.gz	OCJPWJDBUGHCEE-VURMDHGXSA-N	0	0	159.185	0.003	10	30		ACEERN
C/C=N\C[C@H](O)COCCC	307913404	572763794	/nfs/dbraw/zinc/76/37/94/572763794.db2.gz	LIIISKUERUBRJD-ZKUGPGMGSA-N	0	0	159.229	0.865	10	30		ACEERN
CC#CCCCOC(=O)CO	307912357	572763804	/nfs/dbraw/zinc/76/38/04/572763804.db2.gz	XPRWPWYSMXTEHW-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
CO[C@@H](C)CNC(=O)CCCS	308121128	572763806	/nfs/dbraw/zinc/76/38/06/572763806.db2.gz	PYRXGXLMCMPHJI-ZETCQYMHSA-N	0	0	191.296	0.848	10	30		ACEERN
CCCN(C)[C@@H](C#N)COC	307914432	572763825	/nfs/dbraw/zinc/76/38/25/572763825.db2.gz	BDLNSMDJKRUFAS-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
C#C[C@]1(C[C@H](C=C)OC)O[C@H]1CO	308122121	572765768	/nfs/dbraw/zinc/76/57/68/572765768.db2.gz	NBSHAKWIJZDTHE-LPEHRKFASA-N	0	0	182.219	0.341	10	30		ACEERN
CCN(C)N=C[C@@H]1CCOC1	307912809	572763937	/nfs/dbraw/zinc/76/39/37/572763937.db2.gz	YHSKLLUOAUQUEE-QMMMGPOBSA-N	0	0	156.229	0.960	10	30		ACEERN
CCC(C#N)C(=O)[C@H]1COCCO1	55302145	572763951	/nfs/dbraw/zinc/76/39/51/572763951.db2.gz	SPBYVBXIPOPZRB-HTQZYQBOSA-N	0	0	183.207	0.521	10	30		ACEERN
CCCN(C)[C@H](C#N)COC	307914431	572764154	/nfs/dbraw/zinc/76/41/54/572764154.db2.gz	BDLNSMDJKRUFAS-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
OCCOc1ccc(C=NO)cc1	308120983	572764160	/nfs/dbraw/zinc/76/41/60/572764160.db2.gz	IMUZEDRLEWWXBM-UHFFFAOYSA-N	0	0	181.191	0.866	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@@H]1[C@H](C)O	307912722	572764181	/nfs/dbraw/zinc/76/41/81/572764181.db2.gz	MCGYDNGEGNOQFR-BIIVOSGPSA-N	0	0	169.224	0.448	10	30		ACEERN
CNC(C)=C1C=C[C@@H](C)NC1=O	307913373	572764245	/nfs/dbraw/zinc/76/42/45/572764245.db2.gz	PBCAQBJOXINTNT-VVAQMUNKSA-N	0	0	166.224	0.768	10	30		ACEERN
CC(C)(C#N)Cn1nnc(C#N)c1N	713496904	572764459	/nfs/dbraw/zinc/76/44/59/572764459.db2.gz	AREJYVTVGHYAAM-UHFFFAOYSA-N	0	0	190.210	0.282	10	30		ACEERN
CCC(C#N)C(=O)[C@@H]1COCCO1	55302142	572764469	/nfs/dbraw/zinc/76/44/69/572764469.db2.gz	SPBYVBXIPOPZRB-SFYZADRCSA-N	0	0	183.207	0.521	10	30		ACEERN
CC[N@@H+]1CCN(C)[C@@H](CC#N)C1	250258013	572764571	/nfs/dbraw/zinc/76/45/71/572764571.db2.gz	JHIRJBMMZJZYRU-VIFPVBQESA-N	0	0	167.256	0.536	10	30		ACEERN
CCOC(=O)/C=C/[C@H]1O[C@@H]1C=O	307916770	572764657	/nfs/dbraw/zinc/76/46/57/572764657.db2.gz	ONRSXGHELRYSOW-KYNVUQBWSA-N	0	0	170.164	0.072	10	30		ACEERN
CNC(=O)ON=C(SC)C(C)=O	307915611	572764789	/nfs/dbraw/zinc/76/47/89/572764789.db2.gz	IUOWLUMDHHZFJG-UHFFFAOYSA-N	0	0	190.224	0.608	10	30		ACEERN
C=CC[C@H](OC(=O)C=C)[C@@H](O)CO	308121312	572764792	/nfs/dbraw/zinc/76/47/92/572764792.db2.gz	JKNRUGHUBUTVQH-YUMQZZPRSA-N	0	0	186.207	0.014	10	30		ACEERN
CCOC(=O)/C=C/[C@H]1O[C@H]1C=O	307916771	572764857	/nfs/dbraw/zinc/76/48/57/572764857.db2.gz	ONRSXGHELRYSOW-OHUBKANTSA-N	0	0	170.164	0.072	10	30		ACEERN
C#CCNC(=O)Cn1ccc(C=O)c1	85581079	572765667	/nfs/dbraw/zinc/76/56/67/572765667.db2.gz	ZZIJCEZRGWFQQF-UHFFFAOYSA-N	0	0	190.202	0.050	10	30		ACEERN
C=C(C)CCN1C[C@@H](O)CC1=O	306771983	572764965	/nfs/dbraw/zinc/76/49/65/572764965.db2.gz	RXKWNUUADPYYBX-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)COC	307917646	572765670	/nfs/dbraw/zinc/76/56/70/572765670.db2.gz	CJTZEXJXQSRYKI-JGVFFNPUSA-N	0	0	157.213	0.934	10	30		ACEERN
C/N=C(/C(C)C)N(C)C(=O)NC	307916108	572765107	/nfs/dbraw/zinc/76/51/07/572765107.db2.gz	LURXASSMLGGXMR-CLFYSBASSA-N	0	0	171.244	0.942	10	30		ACEERN
C=C(C)[C@H](O)[C@H](O)C1CC1	306774605	572765170	/nfs/dbraw/zinc/76/51/70/572765170.db2.gz	VYWMFLHPFGUDSG-JGVFFNPUSA-N	0	0	142.198	0.694	10	30		ACEERN
C=C[C@H](O)C(=O)O[C@@H](C)CC	307918029	572765171	/nfs/dbraw/zinc/76/51/71/572765171.db2.gz	DCYSMZZXUJCMSX-BQBZGAKWSA-N	0	0	158.197	0.875	10	30		ACEERN
CCOC(=O)C(CC(C)=O)N=O	307915885	572765179	/nfs/dbraw/zinc/76/51/79/572765179.db2.gz	KPYLEFGGPTXWDW-XQRVVYSFSA-N	0	0	173.168	0.001	10	30		ACEERN
C=C[C@@H](O)C(=O)O[C@H](C)CC	307918031	572765219	/nfs/dbraw/zinc/76/52/19/572765219.db2.gz	DCYSMZZXUJCMSX-RNFRBKRXSA-N	0	0	158.197	0.875	10	30		ACEERN
CNC(=O)ON=CC(C)(C)C#N	307918226	572765234	/nfs/dbraw/zinc/76/52/34/572765234.db2.gz	SVCCWDOEQNQELA-UHFFFAOYSA-N	0	0	169.184	0.878	10	30		ACEERN
C=C[C@H](C)O[C@H](C(=O)OC)[C@H](C)O	308121839	572765260	/nfs/dbraw/zinc/76/52/60/572765260.db2.gz	MATNNPFEJIOVJW-FXQIFTODSA-N	0	0	188.223	0.500	10	30		ACEERN
C#C[C@@H](O)[C@@H](CCC)OC	306722147	572765263	/nfs/dbraw/zinc/76/52/63/572765263.db2.gz	INCLLXDEXORXDX-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
C=CC[C@H]1O[C@H]1[C@H](C)O	306748825	572765370	/nfs/dbraw/zinc/76/53/70/572765370.db2.gz	CZDIJVVDLBUTEG-XVMARJQXSA-N	0	0	128.171	0.711	10	30		ACEERN
OC[C@@H](O)C/N=C\c1ccccc1	308122965	572765405	/nfs/dbraw/zinc/76/54/05/572765405.db2.gz	QDCIAWLTZVPKCO-OYUORYAFSA-N	0	0	179.219	0.459	10	30		ACEERN
CCOC(=O)/C=C/[C@@H]1O[C@@H]1C=O	307916769	572765434	/nfs/dbraw/zinc/76/54/34/572765434.db2.gz	ONRSXGHELRYSOW-HKFDCFJWSA-N	0	0	170.164	0.072	10	30		ACEERN
C=CC[NH2+]Cc1cc(C)n[nH]1	307758944	572765452	/nfs/dbraw/zinc/76/54/52/572765452.db2.gz	QGEUGBLZNXDFFR-UHFFFAOYSA-N	0	0	151.213	0.994	10	30		ACEERN
C=CC[NH2+]C1(C(=O)[O-])CSC1	307702909	572765473	/nfs/dbraw/zinc/76/54/73/572765473.db2.gz	PYQQFMCZTGNNBS-UHFFFAOYSA-N	0	0	173.237	0.332	10	30		ACEERN
C#CC#C/C=C1\C[C@H](O)CO1	307915923	572765513	/nfs/dbraw/zinc/76/55/13/572765513.db2.gz	UFWICFSWDJCNKV-MOIHINDBSA-N	0	0	148.161	0.288	10	30		ACEERN
C=C[C@@H](OC(=O)CO)C1CC1	307917637	572765508	/nfs/dbraw/zinc/76/55/08/572765508.db2.gz	CIHXECVPRHZGEF-SSDOTTSWSA-N	0	0	156.181	0.487	10	30		ACEERN
C#CCNC(=O)[C@H](CO)C(C)C	308122388	572765509	/nfs/dbraw/zinc/76/55/09/572765509.db2.gz	RILLUIRHHTZBNF-MRVPVSSYSA-N	0	0	169.224	0.000	10	30		ACEERN
C=C[C@H](C)O[C@@H](C(=O)OC)[C@H](C)O	308121838	572765598	/nfs/dbraw/zinc/76/55/98/572765598.db2.gz	MATNNPFEJIOVJW-BIIVOSGPSA-N	0	0	188.223	0.500	10	30		ACEERN
CC(C)=CC=NN1CCNC1=O	307915315	572765611	/nfs/dbraw/zinc/76/56/11/572765611.db2.gz	XUGNMZXMBNXYON-UHFFFAOYSA-N	0	0	167.212	0.964	10	30		ACEERN
C1CO[C@H](COCC[C@H]2CO2)C1	308121730	572765800	/nfs/dbraw/zinc/76/58/00/572765800.db2.gz	QRSWXXNTPPMLQT-IUCAKERBSA-N	0	0	172.224	0.971	10	30		ACEERN
COCC(COC)OC(=O)CS	308123233	572765855	/nfs/dbraw/zinc/76/58/55/572765855.db2.gz	SFYSGKGWSBHYGD-UHFFFAOYSA-N	0	0	194.252	0.121	10	30		ACEERN
C#C[C@H](C)[C@H]1O[C@@H](O)[C@@H](C)C[C@@H]1O	306749302	572765994	/nfs/dbraw/zinc/76/59/94/572765994.db2.gz	DGNIENKZEBMTOR-RXKWGBCNSA-N	0	0	184.235	0.360	10	30		ACEERN
C[C@H](S)[C@@H](C)[C@H]([NH3+])C(=O)[O-]	141503063	572766051	/nfs/dbraw/zinc/76/60/51/572766051.db2.gz	UCCHKEZJFKRHCX-WISUUJSJSA-N	0	0	163.242	0.353	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cccc(N)n1	306741254	572766765	/nfs/dbraw/zinc/76/67/65/572766765.db2.gz	DDTQEUBXRVRWRS-ZETCQYMHSA-N	0	0	189.218	0.415	10	30		ACEERN
CN(C)c1ncc(C=NO)n1C	308122151	572766087	/nfs/dbraw/zinc/76/60/87/572766087.db2.gz	REMFIJICEDITDW-UHFFFAOYSA-N	0	0	168.200	0.294	10	30		ACEERN
CCOC[C@](C)(O)CCC=O	307918149	572766118	/nfs/dbraw/zinc/76/61/18/572766118.db2.gz	DLCZTMPEAHVFKR-MRVPVSSYSA-N	0	0	160.213	0.753	10	30		ACEERN
CC(C)(C)C#C[C@@H]1O[C@@H]1CO	306750274	572767034	/nfs/dbraw/zinc/76/70/34/572767034.db2.gz	GLPFQQIOBMWBKJ-JGVFFNPUSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CCCNC(=O)NCC(=C)C	308122375	572767035	/nfs/dbraw/zinc/76/70/35/572767035.db2.gz	RHPVLLVDKRZLRK-UHFFFAOYSA-N	0	0	166.224	0.885	10	30		ACEERN
CCOC[C@@](C)(O)CCC=O	307918153	572766257	/nfs/dbraw/zinc/76/62/57/572766257.db2.gz	DLCZTMPEAHVFKR-QMMMGPOBSA-N	0	0	160.213	0.753	10	30		ACEERN
C#C[C@@]1(C[C@H](C=C)OC)O[C@@H]1CO	308122118	572766338	/nfs/dbraw/zinc/76/63/38/572766338.db2.gz	NBSHAKWIJZDTHE-AEJSXWLSSA-N	0	0	182.219	0.341	10	30		ACEERN
C=C1CO[C@@H]2CC(=O)C[C@@H](O)[C@H]12	306744442	572766395	/nfs/dbraw/zinc/76/63/95/572766395.db2.gz	IIXKDIPSPJGJOM-HLTSFMKQSA-N	0	0	168.192	0.281	10	30		ACEERN
C=C[C@H](OC(=O)CO)C1CC1	307917638	572766416	/nfs/dbraw/zinc/76/64/16/572766416.db2.gz	CIHXECVPRHZGEF-ZETCQYMHSA-N	0	0	156.181	0.487	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)COC	307917645	572766436	/nfs/dbraw/zinc/76/64/36/572766436.db2.gz	CJTZEXJXQSRYKI-HTQZYQBOSA-N	0	0	157.213	0.934	10	30		ACEERN
CC(=O)OC/C=C\[C@@H]1O[C@@H]1CCO	308122536	572766465	/nfs/dbraw/zinc/76/64/65/572766465.db2.gz	PDWAVBCIJXPPGW-NFLJOPSSSA-N	0	0	186.207	0.256	10	30		ACEERN
C#CCNC(=O)[C@@H](CO)C(C)C	308122389	572767038	/nfs/dbraw/zinc/76/70/38/572767038.db2.gz	RILLUIRHHTZBNF-QMMMGPOBSA-N	0	0	169.224	0.000	10	30		ACEERN
C=C[C@H](O)C(=O)O[C@H](C)CC	307918032	572766781	/nfs/dbraw/zinc/76/67/81/572766781.db2.gz	DCYSMZZXUJCMSX-RQJHMYQMSA-N	0	0	158.197	0.875	10	30		ACEERN
CC#CCOC(=O)[C@@H]1OCC[C@@H]1C	307718566	572766977	/nfs/dbraw/zinc/76/69/77/572766977.db2.gz	LPLPZWUUPFLJIT-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CC#C/C=C1\C[C@@H](O)CO1	307915922	572766991	/nfs/dbraw/zinc/76/69/91/572766991.db2.gz	UFWICFSWDJCNKV-CBVZUMJXSA-N	0	0	148.161	0.288	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)COC	307917648	572766995	/nfs/dbraw/zinc/76/69/95/572766995.db2.gz	CJTZEXJXQSRYKI-YUMQZZPRSA-N	0	0	157.213	0.934	10	30		ACEERN
C#CC[C@H](C)N[C@H]1CCOC1=O	307740066	572766997	/nfs/dbraw/zinc/76/69/97/572766997.db2.gz	ZZKJLJBPGUBLAK-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C=CCNC(=O)Cn1cccc1C=O	85580294	572766999	/nfs/dbraw/zinc/76/69/99/572766999.db2.gz	ABRFLQUMAPDQGI-UHFFFAOYSA-N	0	0	192.218	0.603	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)COC	307917647	572767001	/nfs/dbraw/zinc/76/70/01/572767001.db2.gz	CJTZEXJXQSRYKI-SFYZADRCSA-N	0	0	157.213	0.934	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H]1C1CC1	306723571	572767022	/nfs/dbraw/zinc/76/70/22/572767022.db2.gz	HHSLKDYICACRSO-BDAKNGLRSA-N	0	0	194.303	0.882	10	30		ACEERN
C=CC[C@@H](C)C[C@@H](O)CO	306749419	572767027	/nfs/dbraw/zinc/76/70/27/572767027.db2.gz	FZALJBIEPQDODX-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCCC(=O)N1C[C@H](O)CC[C@@H]1C	306715920	572767224	/nfs/dbraw/zinc/76/72/24/572767224.db2.gz	ASHLJPZWKSVICA-VHSXEESVSA-N	0	0	195.262	0.772	10	30		ACEERN
C=CCSC[C@H](O)C(=O)OCC	308121763	572767279	/nfs/dbraw/zinc/76/72/79/572767279.db2.gz	QTZRZUVKSWQJID-ZETCQYMHSA-N	0	0	190.264	0.830	10	30		ACEERN
C#C/C=C\[C@@H](O)CCCCO	307917132	572767300	/nfs/dbraw/zinc/76/73/00/572767300.db2.gz	ZVHNOIOVVFTMFQ-JVBZPZKUSA-N	0	0	154.209	0.699	10	30		ACEERN
C1CO[C@H](COCC[C@@H]2CO2)C1	308121729	572767328	/nfs/dbraw/zinc/76/73/28/572767328.db2.gz	QRSWXXNTPPMLQT-DTWKUNHWSA-N	0	0	172.224	0.971	10	30		ACEERN
C=C[C@@H](O)C(=O)O[C@@H](C)CC	307918030	572767386	/nfs/dbraw/zinc/76/73/86/572767386.db2.gz	DCYSMZZXUJCMSX-NKWVEPMBSA-N	0	0	158.197	0.875	10	30		ACEERN
CON=CC(=O)N(C)C(C)C	307917607	572767409	/nfs/dbraw/zinc/76/74/09/572767409.db2.gz	CEZDNWBWEVVKDH-UHFFFAOYSA-N	0	0	158.201	0.485	10	30		ACEERN
OC[C@H](O)C/N=C\c1ccccc1	308122964	572767464	/nfs/dbraw/zinc/76/74/64/572767464.db2.gz	QDCIAWLTZVPKCO-CHPNCVJKSA-N	0	0	179.219	0.459	10	30		ACEERN
C#CC[C@H](O)/C=C\C(=O)OC	307918018	572767478	/nfs/dbraw/zinc/76/74/78/572767478.db2.gz	DBTQHMVMUWPBME-RBSILHGTSA-N	0	0	154.165	0.100	10	30		ACEERN
C#C/C=C\[C@H](O)CCCCO	307917133	572767552	/nfs/dbraw/zinc/76/75/52/572767552.db2.gz	ZVHNOIOVVFTMFQ-RWIWAZIYSA-N	0	0	154.209	0.699	10	30		ACEERN
CCOC(=O)/C=C/[C@@H]1O[C@H]1C=O	307916768	572767585	/nfs/dbraw/zinc/76/75/85/572767585.db2.gz	ONRSXGHELRYSOW-FWDZIHJBSA-N	0	0	170.164	0.072	10	30		ACEERN
C#CCN1CCC(F)(F)[C@H](O)C1	306707952	572767637	/nfs/dbraw/zinc/76/76/37/572767637.db2.gz	NKCPWFIDQZAZHG-SSDOTTSWSA-N	0	0	175.178	0.322	10	30		ACEERN
Cn1c(C#N)nc2ncncc21	117742601	572767659	/nfs/dbraw/zinc/76/76/59/572767659.db2.gz	DSUCHLWVPOODTM-UHFFFAOYSA-N	0	0	159.152	0.235	10	30		ACEERN
C=CCOC(=O)Cn1ccnn1	308121766	572767953	/nfs/dbraw/zinc/76/79/53/572767953.db2.gz	QUJSDPKBHNZAEY-UHFFFAOYSA-N	0	0	167.168	0.007	10	30		ACEERN
C#CCONC(=O)C1CCSCC1	307727454	572768017	/nfs/dbraw/zinc/76/80/17/572768017.db2.gz	FLYMRDRTZXGDQP-UHFFFAOYSA-N	0	0	199.275	0.811	10	30		ACEERN
COC[C@@H](C)[C@H](O)CCC=O	307918846	572768084	/nfs/dbraw/zinc/76/80/84/572768084.db2.gz	FMWGLVMYEMOLKX-HTQZYQBOSA-N	0	0	160.213	0.609	10	30		ACEERN
CC(=O)OC[C@@H](C#CC(C)C)CO	308122267	572768095	/nfs/dbraw/zinc/76/80/95/572768095.db2.gz	NGTNDTYJMGQPOI-JTQLQIEISA-N	0	0	184.235	0.817	10	30		ACEERN
COC[C@H](C)[C@H](O)CCC=O	307918847	572768112	/nfs/dbraw/zinc/76/81/12/572768112.db2.gz	FMWGLVMYEMOLKX-JGVFFNPUSA-N	0	0	160.213	0.609	10	30		ACEERN
C=CCCOC(=O)[C@H](O)CC	307918595	572768118	/nfs/dbraw/zinc/76/81/18/572768118.db2.gz	DYUPTTKMDREAIO-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CCNC(=O)Cn1ccc(C=O)c1	85580667	572768251	/nfs/dbraw/zinc/76/82/51/572768251.db2.gz	OCUVCTJBEWYQRZ-UHFFFAOYSA-N	0	0	192.218	0.603	10	30		ACEERN
C1CO[C@@H](COCC[C@@H]2CO2)C1	308121731	572768402	/nfs/dbraw/zinc/76/84/02/572768402.db2.gz	QRSWXXNTPPMLQT-RKDXNWHRSA-N	0	0	172.224	0.971	10	30		ACEERN
C#C[C@@]1(C[C@H](C=C)OC)O[C@H]1CO	308122119	572768434	/nfs/dbraw/zinc/76/84/34/572768434.db2.gz	NBSHAKWIJZDTHE-GUBZILKMSA-N	0	0	182.219	0.341	10	30		ACEERN
C=CCC(=O)OCC[NH+](C)C	307918823	572768481	/nfs/dbraw/zinc/76/84/81/572768481.db2.gz	FJPDKRMJAQTSAE-UHFFFAOYSA-N	0	0	157.213	0.667	10	30		ACEERN
C=CCC1C(=O)N=C(N(C)C)NC1=O	306728208	572768490	/nfs/dbraw/zinc/76/84/90/572768490.db2.gz	BQGDUZMPOXNRMK-UHFFFAOYSA-N	0	0	195.222	0.682	10	30		ACEERN
CO[C@@H](C)[C@@](C)(O)CCC=O	307920285	572768532	/nfs/dbraw/zinc/76/85/32/572768532.db2.gz	JMFQFTNKMQHUON-YUMQZZPRSA-N	0	0	160.213	0.751	10	30		ACEERN
C=C[C@H]1CC[N@@H+](C)[C@@H]1C(=O)[O-]	306799888	572768601	/nfs/dbraw/zinc/76/86/01/572768601.db2.gz	HEHVZWYBYPUKIU-BQBZGAKWSA-N	0	0	155.197	0.577	10	30		ACEERN
C#CCC(=O)NCCC(C)(C)O	308123493	572769465	/nfs/dbraw/zinc/76/94/65/572769465.db2.gz	SOGAVBIMDHNTIJ-UHFFFAOYSA-N	0	0	169.224	0.287	10	30		ACEERN
C=C(F)CC[C@@H](N)C(=O)OC	307919056	572768709	/nfs/dbraw/zinc/76/87/09/572768709.db2.gz	GCHCUSGZVJAYHO-ZCFIWIBFSA-N	0	0	161.176	0.750	10	30		ACEERN
C#CC(C)(C)N1C(=O)[C@@H]2CC[C@H]2C1=O	306768001	572768825	/nfs/dbraw/zinc/76/88/25/572768825.db2.gz	DETLAFNTRFRKDI-HTQZYQBOSA-N	0	0	191.230	0.793	10	30		ACEERN
CC1(C)O[C@H]1CO/C=C\CO	307919289	572768868	/nfs/dbraw/zinc/76/88/68/572768868.db2.gz	GKAPIVNZFIVVNR-GLCRXLCDSA-N	0	0	158.197	0.686	10	30		ACEERN
N#C[C@H]1CN=CS1	117741164	572769048	/nfs/dbraw/zinc/76/90/48/572769048.db2.gz	XHELHAMONQMCNI-BYPYZUCNSA-N	0	0	112.157	0.654	10	30		ACEERN
Cc1nc(C)c(C=O)c(C)c1C#N	308123414	572769106	/nfs/dbraw/zinc/76/91/06/572769106.db2.gz	SJWOTNDZZHHXBW-UHFFFAOYSA-N	0	0	174.203	0.276	10	30		ACEERN
CC=CC(=O)C[C@@H](O)C(=O)OCC	308123621	572769112	/nfs/dbraw/zinc/76/91/12/572769112.db2.gz	STDGDJDMMJFRLL-RYEJSQLPSA-N	0	0	186.207	0.446	10	30		ACEERN
C#CC[C@H](C)OC(=O)COC	307920263	572769164	/nfs/dbraw/zinc/76/91/64/572769164.db2.gz	JJJIVMHUTLKRDV-ZETCQYMHSA-N	0	0	156.181	0.588	10	30		ACEERN
CO/C=C\C#C[C@@H](O)CCCCO	308123594	572769384	/nfs/dbraw/zinc/76/93/84/572769384.db2.gz	SRPZNNGIHSLUPC-BSKOKIOFSA-N	0	0	184.235	0.673	10	30		ACEERN
C#CCC[C@H](O)c1cnnn1C	306753398	572769221	/nfs/dbraw/zinc/76/92/21/572769221.db2.gz	MGCVUHWCNRLXMH-QMMMGPOBSA-N	0	0	165.196	0.262	10	30		ACEERN
C#C[C@H]([C@H](C)OC)[C@H](C)C(N)=O	307918912	572769292	/nfs/dbraw/zinc/76/92/92/572769292.db2.gz	WHGPGLSQQOYEGV-FXQIFTODSA-N	0	0	169.224	0.392	10	30		ACEERN
CO/C=C\C#C[C@H](O)CCCCO	308123596	572769304	/nfs/dbraw/zinc/76/93/04/572769304.db2.gz	SRPZNNGIHSLUPC-HYHWUIIZSA-N	0	0	184.235	0.673	10	30		ACEERN
COC[C@H](C)[C@@H](O)CCC=O	307918849	572769305	/nfs/dbraw/zinc/76/93/05/572769305.db2.gz	FMWGLVMYEMOLKX-YUMQZZPRSA-N	0	0	160.213	0.609	10	30		ACEERN
C=C(C)CN(C)CC[N+](=O)[O-]	307919928	572769358	/nfs/dbraw/zinc/76/93/58/572769358.db2.gz	HXMSPHBVMAKPHM-UHFFFAOYSA-N	0	0	158.201	0.771	10	30		ACEERN
N#CCNC(=O)/C=C\C1CC1	307920226	572769446	/nfs/dbraw/zinc/76/94/46/572769446.db2.gz	JCYIRDABMCTFCM-ARJAWSKDSA-N	0	0	150.181	0.592	10	30		ACEERN
C=CCCOC(=O)[C@@H](O)CC	307918596	572769407	/nfs/dbraw/zinc/76/94/07/572769407.db2.gz	DYUPTTKMDREAIO-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
N#C[C@@H]1CC[NH2+][C@H]1/C=C\CCO	307918687	572769496	/nfs/dbraw/zinc/76/94/96/572769496.db2.gz	VNASCXQOAVJXAY-FSQLHZRSSA-N	0	0	166.224	0.427	10	30		ACEERN
C=C(F)CC[C@H](N)C(=O)OC	307919055	572769588	/nfs/dbraw/zinc/76/95/88/572769588.db2.gz	GCHCUSGZVJAYHO-LURJTMIESA-N	0	0	161.176	0.750	10	30		ACEERN
C#Cc1nc2c(s1)C(=O)NCC2	306726808	572769853	/nfs/dbraw/zinc/76/98/53/572769853.db2.gz	CBMWKFBDGDJWCH-UHFFFAOYSA-N	0	0	178.216	0.410	10	30		ACEERN
COC[C@H](C#N)NCC(C)C	307920023	572769988	/nfs/dbraw/zinc/76/99/88/572769988.db2.gz	IETNZAWYYXQEQJ-QMMMGPOBSA-N	0	0	156.229	0.771	10	30		ACEERN
COC(=O)/C(=C\CC[C@@H]1CO1)CO	308125857	572771648	/nfs/dbraw/zinc/77/16/48/572771648.db2.gz	AIOAXKYTKKMWFW-LSFDQVSLSA-N	0	0	186.207	0.257	10	30		ACEERN
C=CCCOc1cncc(CO)n1	85695589	572770041	/nfs/dbraw/zinc/77/00/41/572770041.db2.gz	VXBDYHSKZZBEEW-UHFFFAOYSA-N	0	0	180.207	0.924	10	30		ACEERN
CC#C[C@H](O)COCCOC	307919931	572770068	/nfs/dbraw/zinc/77/00/68/572770068.db2.gz	HYACTHJJOSJJFJ-QMMMGPOBSA-N	0	0	158.197	0.034	10	30		ACEERN
CC#CC(=O)N1CC(C)(COC)C1	307729902	572770117	/nfs/dbraw/zinc/77/01/17/572770117.db2.gz	GFVNPLXSGROXAR-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
Cc1ncc(CO)c(C=NO)c1F	308125223	572770187	/nfs/dbraw/zinc/77/01/87/572770187.db2.gz	YWZCUGYGNURIBQ-UHFFFAOYSA-N	0	0	184.170	0.830	10	30		ACEERN
COC[C@@H](C)[C@@H](O)CCC=O	307918848	572770216	/nfs/dbraw/zinc/77/02/16/572770216.db2.gz	FMWGLVMYEMOLKX-SFYZADRCSA-N	0	0	160.213	0.609	10	30		ACEERN
COC(OC)[C@H](C)[C@H](C#N)[C@H](C)O	308125975	572770261	/nfs/dbraw/zinc/77/02/61/572770261.db2.gz	ANEPNRZGDXWQOJ-CSMHCCOUSA-N	0	0	187.239	0.762	10	30		ACEERN
COC[C@@H](C#N)NCC(C)C	307920022	572770272	/nfs/dbraw/zinc/77/02/72/572770272.db2.gz	IETNZAWYYXQEQJ-MRVPVSSYSA-N	0	0	156.229	0.771	10	30		ACEERN
N#C[C@@H]1CC[NH2+][C@@H]1/C=C\CCO	307918688	572770278	/nfs/dbraw/zinc/77/02/78/572770278.db2.gz	VNASCXQOAVJXAY-LSBRUGHGSA-N	0	0	166.224	0.427	10	30		ACEERN
CO[C@H](C)[C@](C)(O)CCC=O	307920282	572770342	/nfs/dbraw/zinc/77/03/42/572770342.db2.gz	JMFQFTNKMQHUON-HTQZYQBOSA-N	0	0	160.213	0.751	10	30		ACEERN
CO[C@H](C)[C@@](C)(O)CCC=O	307920284	572770356	/nfs/dbraw/zinc/77/03/56/572770356.db2.gz	JMFQFTNKMQHUON-SFYZADRCSA-N	0	0	160.213	0.751	10	30		ACEERN
CC#C[C@@H](O)COCCOC	307919930	572770382	/nfs/dbraw/zinc/77/03/82/572770382.db2.gz	HYACTHJJOSJJFJ-MRVPVSSYSA-N	0	0	158.197	0.034	10	30		ACEERN
CO[C@@H](C)[C@](C)(O)CCC=O	307920283	572770392	/nfs/dbraw/zinc/77/03/92/572770392.db2.gz	JMFQFTNKMQHUON-JGVFFNPUSA-N	0	0	160.213	0.751	10	30		ACEERN
C#CC(=O)NC[C@@H](C)CSC	307755079	572770447	/nfs/dbraw/zinc/77/04/47/572770447.db2.gz	CGVPUPHPJVAYQN-SSDOTTSWSA-N	0	0	171.265	0.735	10	30		ACEERN
C=CCCCC(=O)NCCO	307918393	572770456	/nfs/dbraw/zinc/77/04/56/572770456.db2.gz	DWNFGHODGMRXLL-UHFFFAOYSA-N	0	0	157.213	0.451	10	30		ACEERN
N#C[C@H]1C[C@@H](C/C=C\CO)OC1=O	308125629	572771679	/nfs/dbraw/zinc/77/16/79/572771679.db2.gz	ZZTDXGJZHSFSNO-LQKKCHKWSA-N	0	0	181.191	0.380	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cocn1	307718206	572770853	/nfs/dbraw/zinc/77/08/53/572770853.db2.gz	KVTDWNBSJXCVMO-ZETCQYMHSA-N	0	0	178.191	0.816	10	30		ACEERN
CO[C@@H]1CCN(C[C@@H](C)C#N)C1	234831586	572770909	/nfs/dbraw/zinc/77/09/09/572770909.db2.gz	OFWFIDITPRUONQ-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
COC(OC)[C@H](C)[C@@H](C#N)[C@H](C)O	308125978	572770919	/nfs/dbraw/zinc/77/09/19/572770919.db2.gz	ANEPNRZGDXWQOJ-GJMOJQLCSA-N	0	0	187.239	0.762	10	30		ACEERN
CC/C=C(\C)[C@H](O)C#CCO	307930943	572770962	/nfs/dbraw/zinc/77/09/62/572770962.db2.gz	VJWWKBRUNNUWDY-WHXYTISESA-N	0	0	154.209	0.699	10	30		ACEERN
COC(=O)/C(=C\CC[C@H]1CO1)CO	308125861	572770990	/nfs/dbraw/zinc/77/09/90/572770990.db2.gz	AIOAXKYTKKMWFW-PFPYCLJUSA-N	0	0	186.207	0.257	10	30		ACEERN
C=CCN(C)[C@H](C#N)COC	307924666	572771692	/nfs/dbraw/zinc/77/16/92/572771692.db2.gz	OVORLDWBCGPOEF-MRVPVSSYSA-N	0	0	154.213	0.643	10	30		ACEERN
CC[C@@H](CO)C(=O)OCC#N	307930911	572771294	/nfs/dbraw/zinc/77/12/94/572771294.db2.gz	VEOIBZHWABLJPF-LURJTMIESA-N	0	0	157.169	0.072	10	30		ACEERN
C#CCOC(=O)[C@@H](CC)CO	307930945	572771336	/nfs/dbraw/zinc/77/13/36/572771336.db2.gz	VJYRDTCRYJAELF-ZETCQYMHSA-N	0	0	156.181	0.181	10	30		ACEERN
C=CCN(C)[C@@H](C#N)COC	307924667	572771388	/nfs/dbraw/zinc/77/13/88/572771388.db2.gz	OVORLDWBCGPOEF-QMMMGPOBSA-N	0	0	154.213	0.643	10	30		ACEERN
C#C[C@@H](O)[C@@H](O)CCCC=C	307931912	572771517	/nfs/dbraw/zinc/77/15/17/572771517.db2.gz	VVLRPWGHYCWQDC-BDAKNGLRSA-N	0	0	154.209	0.698	10	30		ACEERN
C=CCO[C@H](C)C[NH2+]C1COC1	307931035	572771526	/nfs/dbraw/zinc/77/15/26/572771526.db2.gz	CFGDLAHLLOUOHE-MRVPVSSYSA-N	0	0	171.240	0.566	10	30		ACEERN
C#CCON=c1[nH]cccc1[N+](=O)[O-]	307714271	572771845	/nfs/dbraw/zinc/77/18/45/572771845.db2.gz	DGLZFQZKGNCINI-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
N#CCC1(O)C=CC(=O)C=C1	141534723	572771847	/nfs/dbraw/zinc/77/18/47/572771847.db2.gz	ALIHIXXODWHXRN-UHFFFAOYSA-N	0	0	149.149	0.326	10	30		ACEERN
C=CC[C@@H](O)[C@@H](C)C(=O)OC	307931745	572771852	/nfs/dbraw/zinc/77/18/52/572771852.db2.gz	VMKREWWJQICAKO-RNFRBKRXSA-N	0	0	158.197	0.733	10	30		ACEERN
C/C=C/[C@H](O)C#C/C=C\[C@H](C)O	307931108	572772130	/nfs/dbraw/zinc/77/21/30/572772130.db2.gz	AXSXXQKLWHMTPS-OTMYJJRDSA-N	0	0	166.220	0.864	10	30		ACEERN
CN(C)/C=C\C(=O)[C@H]1CCCO1	308126012	572772208	/nfs/dbraw/zinc/77/22/08/572772208.db2.gz	VLUPOQDUQXZXRR-SSJHQANKSA-N	0	0	169.224	0.810	10	30		ACEERN
N#C[C@@H]1C[C@@H](C/C=C\CO)OC1=O	308125630	572772314	/nfs/dbraw/zinc/77/23/14/572772314.db2.gz	ZZTDXGJZHSFSNO-WFWQCHFMSA-N	0	0	181.191	0.380	10	30		ACEERN
C#CCCNC(=O)CCC=O	307924254	572772406	/nfs/dbraw/zinc/77/24/06/572772406.db2.gz	OOTQMNJKEHHNMF-UHFFFAOYSA-N	0	0	153.181	0.105	10	30		ACEERN
C#CCONC(=O)[C@H]1CC[C@H](F)C1	307724535	572772430	/nfs/dbraw/zinc/77/24/30/572772430.db2.gz	YNRFBRXGCHRXAX-YUMQZZPRSA-N	0	0	185.198	0.806	10	30		ACEERN
CC(C)C[C@H](O)CN(C)CC#N	307931055	572772444	/nfs/dbraw/zinc/77/24/44/572772444.db2.gz	CIDFONPNXOIKFK-VIFPVBQESA-N	0	0	170.256	0.849	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+]C1COC1	307931036	572772486	/nfs/dbraw/zinc/77/24/86/572772486.db2.gz	CFGDLAHLLOUOHE-QMMMGPOBSA-N	0	0	171.240	0.566	10	30		ACEERN
CC#CC(=O)N(C)[C@@H]1CCOC1	307748466	572772510	/nfs/dbraw/zinc/77/25/10/572772510.db2.gz	BWNFAXXPOJUWKG-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C=CCNc1cncc(C(=O)OC)n1	85693503	572772512	/nfs/dbraw/zinc/77/25/12/572772512.db2.gz	QVPQPYJCILCHFL-UHFFFAOYSA-N	0	0	193.206	0.861	10	30		ACEERN
C/C=C\[C@H](O)C#C/C=C\[C@H](C)O	307931105	572772706	/nfs/dbraw/zinc/77/27/06/572772706.db2.gz	AXSXXQKLWHMTPS-ASCVNAILSA-N	0	0	166.220	0.864	10	30		ACEERN
C#CCCSCC=O	141541088	572772722	/nfs/dbraw/zinc/77/27/22/572772722.db2.gz	WYRWMKJPIKZBHP-UHFFFAOYSA-N	0	0	128.196	0.942	10	30		ACEERN
CCOC(=O)C#C[C@H](O)CC	141540107	572772736	/nfs/dbraw/zinc/77/27/36/572772736.db2.gz	PHRCRWRABDIRGX-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
OCC#CC/C=C\CC#CCO	307931406	572772748	/nfs/dbraw/zinc/77/27/48/572772748.db2.gz	BZYWIHNRJPLCJP-UPHRSURJSA-N	0	0	164.204	0.314	10	30		ACEERN
CCOC(=O)C#C[C@@H](O)CC	141539923	572772801	/nfs/dbraw/zinc/77/28/01/572772801.db2.gz	PHRCRWRABDIRGX-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
COCC[C@](C)(O)CCC=O	307924705	572772893	/nfs/dbraw/zinc/77/28/93/572772893.db2.gz	PAQDZYQEUGEZFS-MRVPVSSYSA-N	0	0	160.213	0.753	10	30		ACEERN
C#C[C@@H](O)C[C@H](C)CCCO	307924655	572772967	/nfs/dbraw/zinc/77/29/67/572772967.db2.gz	OUWREMSWEBSQBE-RKDXNWHRSA-N	0	0	156.225	0.779	10	30		ACEERN
C#C[C@H](O)[C@H](O)CCCC=C	307931913	572772999	/nfs/dbraw/zinc/77/29/99/572772999.db2.gz	VVLRPWGHYCWQDC-DTWKUNHWSA-N	0	0	154.209	0.698	10	30		ACEERN
C[C@H](CC#N)OC(=O)C1COC1	308125373	572773010	/nfs/dbraw/zinc/77/30/10/572773010.db2.gz	VEATWRXVEWJBJI-ZCFIWIBFSA-N	0	0	169.180	0.478	10	30		ACEERN
C#CCOC(=O)[C@H](CC)CO	307930944	572773084	/nfs/dbraw/zinc/77/30/84/572773084.db2.gz	VJYRDTCRYJAELF-SSDOTTSWSA-N	0	0	156.181	0.181	10	30		ACEERN
C#C[C@@H](O)[C@H](O)CCCC=C	307931915	572773092	/nfs/dbraw/zinc/77/30/92/572773092.db2.gz	VVLRPWGHYCWQDC-RKDXNWHRSA-N	0	0	154.209	0.698	10	30		ACEERN
C/C=C\[C@H](O)C#C/C=C/[C@H](C)O	307931107	572773130	/nfs/dbraw/zinc/77/31/30/572773130.db2.gz	AXSXXQKLWHMTPS-CDKFJMPJSA-N	0	0	166.220	0.864	10	30		ACEERN
CC(C)C[C@@H](O)CN(C)CC#N	307931054	572773134	/nfs/dbraw/zinc/77/31/34/572773134.db2.gz	CIDFONPNXOIKFK-SECBINFHSA-N	0	0	170.256	0.849	10	30		ACEERN
C=CCN(CCO)C(=O)/C=C\C	307924401	572773137	/nfs/dbraw/zinc/77/31/37/572773137.db2.gz	IACVWKDLEQGTOG-HYXAFXHYSA-N	0	0	169.224	0.569	10	30		ACEERN
CN(C)/C=C\C(=O)[C@@H]1CCCO1	308126016	572773175	/nfs/dbraw/zinc/77/31/75/572773175.db2.gz	VLUPOQDUQXZXRR-UDIARPCQSA-N	0	0	169.224	0.810	10	30		ACEERN
COCC(C)=Nn1cncn1	307930939	572773240	/nfs/dbraw/zinc/77/32/40/572773240.db2.gz	VJHAHMMXFMWWGY-UHFFFAOYSA-N	0	0	154.173	0.149	10	30		ACEERN
CC/C=C(\C)[C@@H](O)C#CCO	307930942	572773280	/nfs/dbraw/zinc/77/32/80/572773280.db2.gz	VJWWKBRUNNUWDY-QRJSTWQJSA-N	0	0	154.209	0.699	10	30		ACEERN
OC[C@@H]1CC[N@H+](C/C=C\CS)C1	307924903	572773281	/nfs/dbraw/zinc/77/32/81/572773281.db2.gz	QHCAXKAZOIJSCI-JKERVTFKSA-N	0	0	187.308	0.787	10	30		ACEERN
C#C[C@H](O)[C@@H](O)CCCC=C	307931914	572773294	/nfs/dbraw/zinc/77/32/94/572773294.db2.gz	VVLRPWGHYCWQDC-IUCAKERBSA-N	0	0	154.209	0.698	10	30		ACEERN
C#CC(=O)N1CCc2cnccc21	306707802	572773367	/nfs/dbraw/zinc/77/33/67/572773367.db2.gz	KJUYAFNFZUYUEA-UHFFFAOYSA-N	0	0	172.187	0.604	10	30		ACEERN
C=C[C@H](CO)NC(=O)OCC	307931923	572773418	/nfs/dbraw/zinc/77/34/18/572773418.db2.gz	VWHJGDJTKZSZRD-ZCFIWIBFSA-N	0	0	159.185	0.279	10	30		ACEERN
C=C[C@@H](CO)NC(=O)OCC	307931922	572773440	/nfs/dbraw/zinc/77/34/40/572773440.db2.gz	VWHJGDJTKZSZRD-LURJTMIESA-N	0	0	159.185	0.279	10	30		ACEERN
CC[C@H](CO)C(=O)OCC#N	307930912	572773471	/nfs/dbraw/zinc/77/34/71/572773471.db2.gz	VEOIBZHWABLJPF-ZCFIWIBFSA-N	0	0	157.169	0.072	10	30		ACEERN
CCO[C@H](C)O[C@@H](CO)[C@H]1CO1	307931063	572773482	/nfs/dbraw/zinc/77/34/82/572773482.db2.gz	CJHOZPFHXPTWDF-BIIVOSGPSA-N	0	0	176.212	0.145	10	30		ACEERN
OC[C@H]1CC[N@H+](C/C=C\CS)C1	307924902	572773489	/nfs/dbraw/zinc/77/34/89/572773489.db2.gz	QHCAXKAZOIJSCI-IYABHPQVSA-N	0	0	187.308	0.787	10	30		ACEERN
COCC(=O)O[C@H](C)CC#N	307927602	572776843	/nfs/dbraw/zinc/77/68/43/572776843.db2.gz	SJLFHZYZDMSAAV-ZCFIWIBFSA-N	0	0	157.169	0.478	10	30		ACEERN
C#CC[C@@H](C)N[C@@H]1CCOC1=O	307740058	572773616	/nfs/dbraw/zinc/77/36/16/572773616.db2.gz	ZZKJLJBPGUBLAK-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
N#C[C@@]1(Cl)CCOC1	70993449	572773663	/nfs/dbraw/zinc/77/36/63/572773663.db2.gz	KGXJTPLELRCPMB-YFKPBYRVSA-N	0	0	131.562	0.908	10	30		ACEERN
C/C=C/CN1CCN(CC#N)CC1	70994798	572773682	/nfs/dbraw/zinc/77/36/82/572773682.db2.gz	YEVYYVNHKXBWJF-NSCUHMNNSA-N	0	0	179.267	0.704	10	30		ACEERN
COCC[C@@](C)(O)CCC=O	307924706	572773696	/nfs/dbraw/zinc/77/36/96/572773696.db2.gz	PAQDZYQEUGEZFS-QMMMGPOBSA-N	0	0	160.213	0.753	10	30		ACEERN
O/N=C1/CCOC1	70993622	572773789	/nfs/dbraw/zinc/77/37/89/572773789.db2.gz	BOAYJPIROQICMO-PLNGDYQASA-N	0	0	101.105	0.237	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CCC[C@H]1O	307714484	572773840	/nfs/dbraw/zinc/77/38/40/572773840.db2.gz	DJGBXDIUSCEGEY-DTWKUNHWSA-N	0	0	183.251	0.840	10	30		ACEERN
N#C[C@]1(Cl)CCOC1	70993447	572773939	/nfs/dbraw/zinc/77/39/39/572773939.db2.gz	KGXJTPLELRCPMB-RXMQYKEDSA-N	0	0	131.562	0.908	10	30		ACEERN
C[C@H](C#N)N1CCN(CC#N)CC1	70994865	572773982	/nfs/dbraw/zinc/77/39/82/572773982.db2.gz	KHZDYIJFRCCPND-SECBINFHSA-N	0	0	178.239	0.040	10	30		ACEERN
C=C1C[C@@H](O)[C@H](O)C[C@@H]1C	307703534	572774003	/nfs/dbraw/zinc/77/40/03/572774003.db2.gz	VQVOTEXBQQAOHW-XLPZGREQSA-N	0	0	142.198	0.694	10	30		ACEERN
C/C=C/C#C[C@@H](C)O	222536095	572774023	/nfs/dbraw/zinc/77/40/23/572774023.db2.gz	RKGMKMBCTMJQBR-KGGZQZJCSA-N	0	0	110.156	0.947	10	30		ACEERN
C=C[C@@H]1C[C@@H](OC(C)=O)[C@H](C=O)O1	308116716	572774054	/nfs/dbraw/zinc/77/40/54/572774054.db2.gz	WJJWXNBWFOAJDF-HLTSFMKQSA-N	0	0	184.191	0.461	10	30		ACEERN
N#CCN1CCN(C/C=C/Cl)CC1	70994843	572774056	/nfs/dbraw/zinc/77/40/56/572774056.db2.gz	BTCWNUPRKDDHPL-OWOJBTEDSA-N	0	0	199.685	0.880	10	30		ACEERN
C#CCONC(=S)NCC(=C)C	308116925	572774110	/nfs/dbraw/zinc/77/41/10/572774110.db2.gz	NACAVFOKWKBYOP-UHFFFAOYSA-N	0	0	184.264	0.591	10	30		ACEERN
C(=NNCC1CC1)c1ncc[nH]1	307928573	572774176	/nfs/dbraw/zinc/77/41/76/572774176.db2.gz	AOQIKKIUKRNFRC-UHFFFAOYSA-N	0	0	164.212	0.743	10	30		ACEERN
N#CC1(C(=O)NC(=O)C2CC2)CC1	141565597	572774203	/nfs/dbraw/zinc/77/42/03/572774203.db2.gz	TUVIBEBIGAVERL-UHFFFAOYSA-N	0	0	178.191	0.343	10	30		ACEERN
C=C[C@@H]1C[C@H](OC(C)=O)[C@H](C=O)O1	308116719	572774235	/nfs/dbraw/zinc/77/42/35/572774235.db2.gz	WJJWXNBWFOAJDF-VGMNWLOBSA-N	0	0	184.191	0.461	10	30		ACEERN
C=C(/C=N\C(C)(C)CO)OC	307925924	572774243	/nfs/dbraw/zinc/77/42/43/572774243.db2.gz	QOLHJJXJTWKTIA-UITAMQMPSA-N	0	0	157.213	0.988	10	30		ACEERN
C[C@H](O)[C@H]1O[C@@H]1CCCCO	307926315	572774357	/nfs/dbraw/zinc/77/43/57/572774357.db2.gz	RERJXHLUZBFLHZ-XLPZGREQSA-N	0	0	160.213	0.297	10	30		ACEERN
COC(=O)c1cnc(CC=O)s1	307928586	572774419	/nfs/dbraw/zinc/77/44/19/572774419.db2.gz	APKQLDPQNCXQMP-UHFFFAOYSA-N	0	0	185.204	0.671	10	30		ACEERN
COCCNN=C(C)COC	307925881	572774549	/nfs/dbraw/zinc/77/45/49/572774549.db2.gz	QHHJRCZUKSOLJZ-UHFFFAOYSA-N	0	0	160.217	0.245	10	30		ACEERN
C=CCNS(=O)(=O)CC(=C)Cl	307926721	572774607	/nfs/dbraw/zinc/77/46/07/572774607.db2.gz	RIWIFAXSKFYMCO-UHFFFAOYSA-N	0	0	195.671	0.844	10	30		ACEERN
N#C[C@]1(N2CCCC2)CCOC1	70993270	572774636	/nfs/dbraw/zinc/77/46/36/572774636.db2.gz	OJAXSBUIGKHSJU-SECBINFHSA-N	0	0	166.224	0.765	10	30		ACEERN
C/C=C\C#C[C@H](O)[C@@]1(C)CO1	307927604	572774719	/nfs/dbraw/zinc/77/47/19/572774719.db2.gz	SJQWAACHASDSDR-HNRDENNGSA-N	0	0	152.193	0.716	10	30		ACEERN
C[C@@H](C#N)N1CCN(CC#N)CC1	70994864	572774782	/nfs/dbraw/zinc/77/47/82/572774782.db2.gz	KHZDYIJFRCCPND-VIFPVBQESA-N	0	0	178.239	0.040	10	30		ACEERN
C=CC[C@H](CO)NC(=O)OC	307928277	572774850	/nfs/dbraw/zinc/77/48/50/572774850.db2.gz	SZQIEMRIUXPWBP-ZCFIWIBFSA-N	0	0	159.185	0.279	10	30		ACEERN
CC[C@H](NCC#N)C(=O)OC	307927149	572774971	/nfs/dbraw/zinc/77/49/71/572774971.db2.gz	SBJYHMBZEICYRS-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
C#Cc1cn(C(C)C)nn1	306725466	572776030	/nfs/dbraw/zinc/77/60/30/572776030.db2.gz	XMUVCABVPGGQAL-UHFFFAOYSA-N	0	0	135.170	0.840	10	30		ACEERN
C#CC[NH2+]C[C@]1(O)CCC[C@@H]1C	306700610	572775091	/nfs/dbraw/zinc/77/50/91/572775091.db2.gz	FXGINIJDGVSCJZ-VHSXEESVSA-N	0	0	167.252	0.760	10	30		ACEERN
N#C[C@@]1(N2CCCC2)CCOC1	70993268	572775094	/nfs/dbraw/zinc/77/50/94/572775094.db2.gz	OJAXSBUIGKHSJU-VIFPVBQESA-N	0	0	166.224	0.765	10	30		ACEERN
C/C=C\C#C[C@H](O)[C@]1(C)CO1	307927603	572775151	/nfs/dbraw/zinc/77/51/51/572775151.db2.gz	SJQWAACHASDSDR-HIYAPSCVSA-N	0	0	152.193	0.716	10	30		ACEERN
C#C[C@]1(O)CCC[C@H](C)O1	306711328	572775183	/nfs/dbraw/zinc/77/51/83/572775183.db2.gz	XLYXANYKAYZQME-JGVFFNPUSA-N	0	0	140.182	0.897	10	30		ACEERN
C=C(C)[C@@H](C(=O)OCC)[N+](=O)[O-]	307927561	572775357	/nfs/dbraw/zinc/77/53/57/572775357.db2.gz	PFTSXAUJSDXLQA-LURJTMIESA-N	0	0	173.168	0.771	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)OC	307928276	572775468	/nfs/dbraw/zinc/77/54/68/572775468.db2.gz	SZQIEMRIUXPWBP-LURJTMIESA-N	0	0	159.185	0.279	10	30		ACEERN
C=C(C)[C@H](C(=O)OCC)[N+](=O)[O-]	307927562	572775573	/nfs/dbraw/zinc/77/55/73/572775573.db2.gz	PFTSXAUJSDXLQA-ZCFIWIBFSA-N	0	0	173.168	0.771	10	30		ACEERN
CNC(=O)CSCC(C)=NO	307926277	572775680	/nfs/dbraw/zinc/77/56/80/572775680.db2.gz	QXMGDDRWUSIQIK-UHFFFAOYSA-N	0	0	176.241	0.316	10	30		ACEERN
C=C[C@H](O)[C@H]1C(=O)OCC[C@H]1C=C	307746457	572775855	/nfs/dbraw/zinc/77/58/55/572775855.db2.gz	VLPWFGKDBKFCTA-VGMNWLOBSA-N	0	0	182.219	0.899	10	30		ACEERN
C[C@@H](CCO)NC(=O)CCCS	308118719	572775918	/nfs/dbraw/zinc/77/59/18/572775918.db2.gz	NUZJSPVWUFPOHD-ZETCQYMHSA-N	0	0	191.296	0.584	10	30		ACEERN
C#CC(=O)N1CC[C@@H](COC)C1	307748896	572776051	/nfs/dbraw/zinc/77/60/51/572776051.db2.gz	DNXFJRBIBBTVLB-MRVPVSSYSA-N	0	0	167.208	0.115	10	30		ACEERN
C[C@H](O)[C@@H]1O[C@@H]1CCCCO	307926314	572776115	/nfs/dbraw/zinc/77/61/15/572776115.db2.gz	RERJXHLUZBFLHZ-RNJXMRFFSA-N	0	0	160.213	0.297	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](CO)[C@@H]1C	306763452	572776180	/nfs/dbraw/zinc/77/61/80/572776180.db2.gz	GLEDZHYJALMBEQ-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
COCC(=O)O[C@@H](C)CC#N	307927601	572776237	/nfs/dbraw/zinc/77/62/37/572776237.db2.gz	SJLFHZYZDMSAAV-LURJTMIESA-N	0	0	157.169	0.478	10	30		ACEERN
C=C[C@H](O)[C@@H]1C(=O)OCC[C@H]1C=C	307746456	572776345	/nfs/dbraw/zinc/77/63/45/572776345.db2.gz	VLPWFGKDBKFCTA-HRDYMLBCSA-N	0	0	182.219	0.899	10	30		ACEERN
CNC(=O)C[C@H](C#N)NC1CCCC1	85624590	572777243	/nfs/dbraw/zinc/77/72/43/572777243.db2.gz	LCPZLRVNWOKFPY-SECBINFHSA-N	0	0	195.266	0.547	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](CO)[C@H]1C	306763449	572776529	/nfs/dbraw/zinc/77/65/29/572776529.db2.gz	GLEDZHYJALMBEQ-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C[C@@H](C)NCc1cnn(C)n1	307928583	572776553	/nfs/dbraw/zinc/77/65/53/572776553.db2.gz	APFAGYUOKGGJJV-SSDOTTSWSA-N	0	0	166.228	0.479	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CCO[C@H](CC(=O)[O-])C1	85618113	572776609	/nfs/dbraw/zinc/77/66/09/572776609.db2.gz	WLUGJAPWFJFTOU-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
C/C(C#C[C@@H](C)O)=C/C1OCCO1	308117696	572776631	/nfs/dbraw/zinc/77/66/31/572776631.db2.gz	CTFSMZANILKDMM-UFGYOYAJSA-N	0	0	182.219	0.690	10	30		ACEERN
C=C[C@H](C)NCc1cnn(C)n1	307928584	572776791	/nfs/dbraw/zinc/77/67/91/572776791.db2.gz	APFAGYUOKGGJJV-ZETCQYMHSA-N	0	0	166.228	0.479	10	30		ACEERN
COC[C@H](C#N)O[C@H](C)[C@H](C)O	308118462	572777162	/nfs/dbraw/zinc/77/71/62/572777162.db2.gz	NOTXKIBMFMRSDW-RNJXMRFFSA-N	0	0	173.212	0.311	10	30		ACEERN
CN[C@H](C#N)CC(=O)NC(C)(C)C	85626959	572777268	/nfs/dbraw/zinc/77/72/68/572777268.db2.gz	GLZGCCPJOZORJZ-ZETCQYMHSA-N	0	0	183.255	0.403	10	30		ACEERN
CCOC(=O)C[C@@H](C#N)NC(C)C	85628751	572777281	/nfs/dbraw/zinc/77/72/81/572777281.db2.gz	MWIJORYRRZXWMX-QMMMGPOBSA-N	0	0	184.239	0.830	10	30		ACEERN
CCN(CC)C(=O)C[C@H](C#N)NC	85628067	572777711	/nfs/dbraw/zinc/77/77/11/572777711.db2.gz	NPOGVLVFCFCQPK-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
C=C[C@H](CO)Nc1ccnc(C#N)c1	307712581	572777303	/nfs/dbraw/zinc/77/73/03/572777303.db2.gz	XHZMTBLIQVBFKI-MRVPVSSYSA-N	0	0	189.218	0.912	10	30		ACEERN
N#CCS(=O)(=O)NCCCCF	307930198	572777355	/nfs/dbraw/zinc/77/73/55/572777355.db2.gz	BRAQWHYRTMZUTI-UHFFFAOYSA-N	0	0	194.231	0.179	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)OCC	85628747	572777378	/nfs/dbraw/zinc/77/73/78/572777378.db2.gz	QYVBGJMYIBVVEA-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)N[C@H](C)CC	85625341	572777390	/nfs/dbraw/zinc/77/73/90/572777390.db2.gz	SSPLBXBEMAPKDH-BDAKNGLRSA-N	0	0	197.282	0.793	10	30		ACEERN
C/C(C#C[C@H](C)O)=C/C1OCCO1	308117694	572777420	/nfs/dbraw/zinc/77/74/20/572777420.db2.gz	CTFSMZANILKDMM-FUOZMLNRSA-N	0	0	182.219	0.690	10	30		ACEERN
C#C[C@H](C)OC(=O)c1ccnnc1	306751525	572777433	/nfs/dbraw/zinc/77/74/33/572777433.db2.gz	HYMIKGIOERGVEA-ZETCQYMHSA-N	0	0	176.175	0.655	10	30		ACEERN
CCN[C@H](C#N)CC(=O)NC1CC1	85626577	572777439	/nfs/dbraw/zinc/77/74/39/572777439.db2.gz	JKRGPBHBCXOSKV-QMMMGPOBSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@H](C)N[C@@H](C#N)CC(=O)N(C)C	85627805	572777550	/nfs/dbraw/zinc/77/75/50/572777550.db2.gz	QDYGISBAUHEMJD-DTWKUNHWSA-N	0	0	197.282	0.745	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)NC(C)C	85626221	572777689	/nfs/dbraw/zinc/77/76/89/572777689.db2.gz	KSZKAQVSIJXZMQ-SECBINFHSA-N	0	0	195.266	0.569	10	30		ACEERN
C=C[C@@H]1O[C@H]([C@H](O)CO)C[C@@H]1C	306761154	572777703	/nfs/dbraw/zinc/77/77/03/572777703.db2.gz	RNBKXRMSSZSBDV-KZVJFYERSA-N	0	0	172.224	0.319	10	30		ACEERN
CCN[C@H](C#N)CC(=O)NC(C)(C)C	85626964	572777932	/nfs/dbraw/zinc/77/79/32/572777932.db2.gz	LUGYZQWKLAZUMU-QMMMGPOBSA-N	0	0	197.282	0.793	10	30		ACEERN
CC(C)NC(=O)C[C@@H](C#N)NC(C)C	85626084	572777954	/nfs/dbraw/zinc/77/79/54/572777954.db2.gz	ULWUJOZLMGYUHU-VIFPVBQESA-N	0	0	197.282	0.791	10	30		ACEERN
CCCNC(=O)C[C@@H](C#N)NCC	85625632	572777985	/nfs/dbraw/zinc/77/79/85/572777985.db2.gz	RASBUYCRGCVOTR-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCO[C@H]1C	307756342	572778023	/nfs/dbraw/zinc/77/80/23/572778023.db2.gz	HSRMSTQKNLLGPT-JGVFFNPUSA-N	0	0	182.223	0.096	10	30		ACEERN
CC(CO)=NO[C@H]1CCCCO1	307930664	572778024	/nfs/dbraw/zinc/77/80/24/572778024.db2.gz	BKAIZFPJVIVYID-QMMMGPOBSA-N	0	0	173.212	0.898	10	30		ACEERN
C#CCCC(=O)N(C)[C@@H](C)C#C	307929280	572778036	/nfs/dbraw/zinc/77/80/36/572778036.db2.gz	BGKIYPAGFRZZCO-VIFPVBQESA-N	0	0	163.220	0.880	10	30		ACEERN
CC[C@@H](C)N[C@H](C#N)CC(=O)N(C)C	85627785	572778037	/nfs/dbraw/zinc/77/80/37/572778037.db2.gz	QDYGISBAUHEMJD-BDAKNGLRSA-N	0	0	197.282	0.745	10	30		ACEERN
CNC(=O)C[C@@H](C#N)NC1CCCC1	85624586	572778043	/nfs/dbraw/zinc/77/80/43/572778043.db2.gz	LCPZLRVNWOKFPY-VIFPVBQESA-N	0	0	195.266	0.547	10	30		ACEERN
CCN[C@H](C#N)CC(=O)N(CC)CC	85628070	572778058	/nfs/dbraw/zinc/77/80/58/572778058.db2.gz	HBMPXKQUBXNUHL-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)N(CC)CC	85628074	572778700	/nfs/dbraw/zinc/77/87/00/572778700.db2.gz	HBMPXKQUBXNUHL-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CC(CO)=NO[C@@H]1CCCCO1	307930660	572778176	/nfs/dbraw/zinc/77/81/76/572778176.db2.gz	BKAIZFPJVIVYID-MRVPVSSYSA-N	0	0	173.212	0.898	10	30		ACEERN
CNC(=O)C[C@H](C#N)NC(C)C	85624366	572778210	/nfs/dbraw/zinc/77/82/10/572778210.db2.gz	FBSBJXRACDVMIW-SSDOTTSWSA-N	0	0	169.228	0.013	10	30		ACEERN
C#CCN(C)c1cccnn1	306745887	572778304	/nfs/dbraw/zinc/77/83/04/572778304.db2.gz	DMLGMGIRMGYNFM-UHFFFAOYSA-N	0	0	147.181	0.546	10	30		ACEERN
CCNC(=O)C[C@H](C#N)NCC1CC1	85625306	572778246	/nfs/dbraw/zinc/77/82/46/572778246.db2.gz	NMHMSESPRRHOTG-SECBINFHSA-N	0	0	195.266	0.404	10	30		ACEERN
CCCNC(=O)C[C@H](C#N)NC	85625629	572778270	/nfs/dbraw/zinc/77/82/70/572778270.db2.gz	LERVOACWCBUYMG-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
COC1CN(CCOCCS)C1	308118730	572778299	/nfs/dbraw/zinc/77/82/99/572778299.db2.gz	NVMHZFNGQPPNHK-UHFFFAOYSA-N	0	0	191.296	0.263	10	30		ACEERN
CN[C@@H](C#N)CC(=O)NC(C)(C)C	85626961	572778712	/nfs/dbraw/zinc/77/87/12/572778712.db2.gz	GLZGCCPJOZORJZ-SSDOTTSWSA-N	0	0	183.255	0.403	10	30		ACEERN
C#CC[C@@H](C)NC=CC(=O)OC	307929482	572778322	/nfs/dbraw/zinc/77/83/22/572778322.db2.gz	BAEADCABFBZPGS-NFXKFNAJSA-N	0	0	167.208	0.675	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)NC	85624359	572778340	/nfs/dbraw/zinc/77/83/40/572778340.db2.gz	NDKVHQWLSGUGJZ-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
CCNC(=O)C[C@H](C#N)NCC	85625191	572778365	/nfs/dbraw/zinc/77/83/65/572778365.db2.gz	WJTCLLOKJJIAHZ-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
C#CCCC(=O)N1CC(O)(C2CC2)C1	236478593	572778386	/nfs/dbraw/zinc/77/83/86/572778386.db2.gz	MYAQZOKRJSBOLG-UHFFFAOYSA-N	0	0	193.246	0.383	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)N1CCCC1	85628427	572778721	/nfs/dbraw/zinc/77/87/21/572778721.db2.gz	VPUUFBMAYRXCRV-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
CC(C)N[C@@H](C#N)CC(=O)N(C)C	85627624	572778450	/nfs/dbraw/zinc/77/84/50/572778450.db2.gz	GUAQFHKUVDQTCY-MRVPVSSYSA-N	0	0	183.255	0.355	10	30		ACEERN
C=C[C@H](O)[C@H]1CCC[C@@H]1O	141517767	572778491	/nfs/dbraw/zinc/77/84/91/572778491.db2.gz	HTDWZZPNBBCPEC-CSMHCCOUSA-N	0	0	142.198	0.694	10	30		ACEERN
C=C(C)CNC(=O)CN1CCC1	307929312	572778545	/nfs/dbraw/zinc/77/85/45/572778545.db2.gz	BIAVNVUKUVEZGK-UHFFFAOYSA-N	0	0	168.240	0.384	10	30		ACEERN
C=CCN(C(C)=O)[C@@H](CC)CO	307930315	572778563	/nfs/dbraw/zinc/77/85/63/572778563.db2.gz	BPKIJVCKCYOPRK-VIFPVBQESA-N	0	0	171.240	0.792	10	30		ACEERN
C#CCCC(=O)NCC1(CCO)CC1	236473810	572778574	/nfs/dbraw/zinc/77/85/74/572778574.db2.gz	PJYSVBAMQAVKBR-UHFFFAOYSA-N	0	0	195.262	0.679	10	30		ACEERN
COC[C@H](C#N)O[C@H](C)[C@@H](C)O	308118461	572778576	/nfs/dbraw/zinc/77/85/76/572778576.db2.gz	NOTXKIBMFMRSDW-PRJMDXOYSA-N	0	0	173.212	0.311	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)NCCC	85625746	572778644	/nfs/dbraw/zinc/77/86/44/572778644.db2.gz	QOWCUCXGRSMBSF-VIFPVBQESA-N	0	0	195.266	0.570	10	30		ACEERN
C[C@H](CC#N)N(C)CC[N+](=O)[O-]	307929929	572778663	/nfs/dbraw/zinc/77/86/63/572778663.db2.gz	BLBFJZDELTYFNC-SSDOTTSWSA-N	0	0	171.200	0.497	10	30		ACEERN
COC(=O)C(C#N)=C(O)C1CC1	307929577	572778666	/nfs/dbraw/zinc/77/86/66/572778666.db2.gz	APYPMJJMWZERFS-ZCFIWIBFSA-N	0	0	167.164	0.278	10	30		ACEERN
CC[C@H](C)N[C@@H](C#N)CC(=O)NC	85624632	572778671	/nfs/dbraw/zinc/77/86/71/572778671.db2.gz	AYUUPESROQXHNP-JGVFFNPUSA-N	0	0	183.255	0.403	10	30		ACEERN
CC[C@H](C)N[C@H](C#N)CC(N)=O	85623598	572778758	/nfs/dbraw/zinc/77/87/58/572778758.db2.gz	HMHIJDSCJGTNDJ-BQBZGAKWSA-N	0	0	169.228	0.142	10	30		ACEERN
C#CCN[C@@H](C#N)CC(=O)NCCC	85625754	572778776	/nfs/dbraw/zinc/77/87/76/572778776.db2.gz	AYLPMABKVLQOEY-SECBINFHSA-N	0	0	193.250	0.018	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)N[C@@H](C)CC	85625343	572778786	/nfs/dbraw/zinc/77/87/86/572778786.db2.gz	SSPLBXBEMAPKDH-IUCAKERBSA-N	0	0	197.282	0.793	10	30		ACEERN
CC(C)=CC(=O)c1cnn(C)n1	306795391	572778791	/nfs/dbraw/zinc/77/87/91/572778791.db2.gz	IQNCAJIMCGHMML-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
CC(=NO)[C@@H](O)c1cccnc1	307930502	572778796	/nfs/dbraw/zinc/77/87/96/572778796.db2.gz	ALXSUOZWGGUYEH-MRVPVSSYSA-N	0	0	166.180	0.965	10	30		ACEERN
CN[C@@H](C#N)CC(=O)NC(C)C	85626069	572778808	/nfs/dbraw/zinc/77/88/08/572778808.db2.gz	PZCAUINXMYNCGT-SSDOTTSWSA-N	0	0	169.228	0.013	10	30		ACEERN
CC(C)N[C@H](C#N)CC(=O)N(C)C	85627621	572778823	/nfs/dbraw/zinc/77/88/23/572778823.db2.gz	GUAQFHKUVDQTCY-QMMMGPOBSA-N	0	0	183.255	0.355	10	30		ACEERN
CCNC(=O)C[C@H](C#N)N[C@@H](C)CC	85625348	572778827	/nfs/dbraw/zinc/77/88/27/572778827.db2.gz	SSPLBXBEMAPKDH-DTWKUNHWSA-N	0	0	197.282	0.793	10	30		ACEERN
CC(C)CN[C@@H](C#N)CC(=O)N(C)C	85627646	572778831	/nfs/dbraw/zinc/77/88/31/572778831.db2.gz	YJQMHVFAQRJPND-SECBINFHSA-N	0	0	197.282	0.602	10	30		ACEERN
CC(C)NC(=O)C[C@@H](C#N)NC1CC1	85626091	572778838	/nfs/dbraw/zinc/77/88/38/572778838.db2.gz	ODXXNYSLEPSKML-VIFPVBQESA-N	0	0	195.266	0.545	10	30		ACEERN
CCN[C@H](C#N)CC(=O)NC(C)C	85626072	572778897	/nfs/dbraw/zinc/77/88/97/572778897.db2.gz	LWVVZKHCDYQQPA-QMMMGPOBSA-N	0	0	183.255	0.403	10	30		ACEERN
C=C[C@H](O)[C@@H]1CCC[C@@H]1O	141517402	572778912	/nfs/dbraw/zinc/77/89/12/572778912.db2.gz	HTDWZZPNBBCPEC-FXQIFTODSA-N	0	0	142.198	0.694	10	30		ACEERN
C#CCC(=O)NCC1(CCO)CC1	236473780	572778914	/nfs/dbraw/zinc/77/89/14/572778914.db2.gz	YFJCPVNPBUHZGQ-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
CNC(=O)C[C@@H](C#N)NCC(C)C	85624452	572779111	/nfs/dbraw/zinc/77/91/11/572779111.db2.gz	UWOCZESMPVUQGO-QMMMGPOBSA-N	0	0	183.255	0.260	10	30		ACEERN
C#CCN[C@H](C#N)CC(=O)NCCC	85625752	572778996	/nfs/dbraw/zinc/77/89/96/572778996.db2.gz	AYLPMABKVLQOEY-VIFPVBQESA-N	0	0	193.250	0.018	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)OCC	85628948	572779076	/nfs/dbraw/zinc/77/90/76/572779076.db2.gz	BNMZWSRKLVBHDB-MRVPVSSYSA-N	0	0	182.223	0.607	10	30		ACEERN
C#CCN[C@H](C#N)CC(=O)OCC	85628952	572779061	/nfs/dbraw/zinc/77/90/61/572779061.db2.gz	TVPKNABWZASOQS-QMMMGPOBSA-N	0	0	180.207	0.055	10	30		ACEERN
N#C[C@@H](CC(N)=O)NC1CCCC1	85623567	572779068	/nfs/dbraw/zinc/77/90/68/572779068.db2.gz	KNXCGLQESLCOEI-MRVPVSSYSA-N	0	0	181.239	0.286	10	30		ACEERN
CC(=NO)[C@H](O)c1cccnc1	307930510	572779088	/nfs/dbraw/zinc/77/90/88/572779088.db2.gz	ALXSUOZWGGUYEH-QMMMGPOBSA-N	0	0	166.180	0.965	10	30		ACEERN
CCN(CC)C(=O)C[C@@H](C#N)NC	85628066	572779104	/nfs/dbraw/zinc/77/91/04/572779104.db2.gz	NPOGVLVFCFCQPK-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCCNC(=O)C[C@H](C#N)NCC	85625635	572779125	/nfs/dbraw/zinc/77/91/25/572779125.db2.gz	RASBUYCRGCVOTR-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
CC[C@@H](C)N[C@H](C#N)CC(=O)NC	85624624	572779612	/nfs/dbraw/zinc/77/96/12/572779612.db2.gz	AYUUPESROQXHNP-SFYZADRCSA-N	0	0	183.255	0.403	10	30		ACEERN
CCCNC(=O)C[C@H](C#N)NCCC	85625640	572779209	/nfs/dbraw/zinc/77/92/09/572779209.db2.gz	WOJPVKXXEXWBFF-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
C#CCN[C@@H](C#N)CC(=O)NC(C)C	85626229	572779258	/nfs/dbraw/zinc/77/92/58/572779258.db2.gz	SLMPRKGLJILPCE-SECBINFHSA-N	0	0	193.250	0.016	10	30		ACEERN
CC(C)CC(=O)C(C#N)C(N)=O	307929265	572779271	/nfs/dbraw/zinc/77/92/71/572779271.db2.gz	BFXUHPIZTWVVOV-LURJTMIESA-N	0	0	168.196	0.227	10	30		ACEERN
CC[C@@H](C)N[C@@H](C#N)CC(=O)NC	85624629	572779617	/nfs/dbraw/zinc/77/96/17/572779617.db2.gz	AYUUPESROQXHNP-HTQZYQBOSA-N	0	0	183.255	0.403	10	30		ACEERN
C=C[C@H](CCOC(C)=O)[C@H](O)CO	308119666	572779355	/nfs/dbraw/zinc/77/93/55/572779355.db2.gz	DFTOBANOVPOHIF-RKDXNWHRSA-N	0	0	188.223	0.095	10	30		ACEERN
C=CCOCCCn1ccnn1	307929238	572779368	/nfs/dbraw/zinc/77/93/68/572779368.db2.gz	BDJWXAPMJJZBPB-UHFFFAOYSA-N	0	0	167.212	0.871	10	30		ACEERN
CCCNC(=O)C[C@@H](C#N)NC1CC1	85625647	572779408	/nfs/dbraw/zinc/77/94/08/572779408.db2.gz	MGZXSPWRZCWRJA-VIFPVBQESA-N	0	0	195.266	0.547	10	30		ACEERN
CCNC(=O)C[C@H](C#N)NC(C)C	85625202	572779413	/nfs/dbraw/zinc/77/94/13/572779413.db2.gz	WSDWAEOYYJMZQK-MRVPVSSYSA-N	0	0	183.255	0.403	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)NC1CC1	85626587	572779419	/nfs/dbraw/zinc/77/94/19/572779419.db2.gz	DANICUHHLSQRIU-SECBINFHSA-N	0	0	195.266	0.547	10	30		ACEERN
N#C[C@H](CC(=O)NC1CC1)NC1CC1	85626598	572779423	/nfs/dbraw/zinc/77/94/23/572779423.db2.gz	GIOVUJDHJHQBHP-VIFPVBQESA-N	0	0	193.250	0.299	10	30		ACEERN
CCN[C@H](C#N)CC(=O)N1CCCC1	85628425	572779426	/nfs/dbraw/zinc/77/94/26/572779426.db2.gz	VPUUFBMAYRXCRV-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@H](O)CN(C)C(=O)CCCS	308119982	572779455	/nfs/dbraw/zinc/77/94/55/572779455.db2.gz	OOWCOZWVDINFSG-ZETCQYMHSA-N	0	0	191.296	0.536	10	30		ACEERN
CC[C@H](C)N[C@H](C#N)CC(=O)NC	85624628	572779502	/nfs/dbraw/zinc/77/95/02/572779502.db2.gz	AYUUPESROQXHNP-YUMQZZPRSA-N	0	0	183.255	0.403	10	30		ACEERN
C[C@@H](CC#N)N(C)CC[N+](=O)[O-]	307929930	572779524	/nfs/dbraw/zinc/77/95/24/572779524.db2.gz	BLBFJZDELTYFNC-ZETCQYMHSA-N	0	0	171.200	0.497	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)NC1CC1	85626745	572779539	/nfs/dbraw/zinc/77/95/39/572779539.db2.gz	MDKLNWOEIUALDA-SECBINFHSA-N	0	0	193.250	0.323	10	30		ACEERN
C#CCCC(=O)N(C)[C@H](C)C#C	307929278	572779583	/nfs/dbraw/zinc/77/95/83/572779583.db2.gz	BGKIYPAGFRZZCO-SECBINFHSA-N	0	0	163.220	0.880	10	30		ACEERN
CCCNC(=O)C[C@@H](C#N)NC(C)C	85625643	572779727	/nfs/dbraw/zinc/77/97/27/572779727.db2.gz	CIOCWTGHABUDAA-VIFPVBQESA-N	0	0	197.282	0.793	10	30		ACEERN
CNC(=O)C[C@@H](C#N)NC(C)C	85624363	572779653	/nfs/dbraw/zinc/77/96/53/572779653.db2.gz	FBSBJXRACDVMIW-ZETCQYMHSA-N	0	0	169.228	0.013	10	30		ACEERN
CNC(=O)C[C@H](C#N)NCC1CC1	85624577	572779657	/nfs/dbraw/zinc/77/96/57/572779657.db2.gz	AZURMAAOZMLFEN-MRVPVSSYSA-N	0	0	181.239	0.014	10	30		ACEERN
CC(C)CC(=O)C(C#N)C(N)=O	307929266	572779685	/nfs/dbraw/zinc/77/96/85/572779685.db2.gz	BFXUHPIZTWVVOV-ZCFIWIBFSA-N	0	0	168.196	0.227	10	30		ACEERN
C#CCN[C@H](C#N)CC(=O)NC(C)C	85626226	572779753	/nfs/dbraw/zinc/77/97/53/572779753.db2.gz	SLMPRKGLJILPCE-VIFPVBQESA-N	0	0	193.250	0.016	10	30		ACEERN
C[C@H](C#N)CC(=O)NCCCO	308119098	572779764	/nfs/dbraw/zinc/77/97/64/572779764.db2.gz	NYVKBIWNDVIPAB-ZETCQYMHSA-N	0	0	170.212	0.035	10	30		ACEERN
C=CCCCN[C@H]1CCOC1=O	308119136	572779778	/nfs/dbraw/zinc/77/97/78/572779778.db2.gz	OBAILMIEHNIVBO-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
COC(=O)C(C#N)=C(O)C1CC1	307929576	572779785	/nfs/dbraw/zinc/77/97/85/572779785.db2.gz	APYPMJJMWZERFS-LURJTMIESA-N	0	0	167.164	0.278	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)NCC1CC1	85625304	572779907	/nfs/dbraw/zinc/77/99/07/572779907.db2.gz	NMHMSESPRRHOTG-VIFPVBQESA-N	0	0	195.266	0.404	10	30		ACEERN
NC(=S)N=Cc1ncccc1N	307930209	572779933	/nfs/dbraw/zinc/77/99/33/572779933.db2.gz	NECQCEJQTVKQMO-UHFFFAOYSA-N	0	0	180.236	0.326	10	30		ACEERN
C=CCCCN[C@@H]1CCOC1=O	308119135	572779952	/nfs/dbraw/zinc/77/99/52/572779952.db2.gz	OBAILMIEHNIVBO-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
CNC(=O)C[C@@H](C#N)NCC1CC1	85624574	572779957	/nfs/dbraw/zinc/77/99/57/572779957.db2.gz	AZURMAAOZMLFEN-QMMMGPOBSA-N	0	0	181.239	0.014	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)NCC	85625195	572779963	/nfs/dbraw/zinc/77/99/63/572779963.db2.gz	UOHVLZICSYZYJQ-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
CCCNC(=O)C[C@H](C#N)NC(C)C	85625645	572780538	/nfs/dbraw/zinc/78/05/38/572780538.db2.gz	CIOCWTGHABUDAA-SECBINFHSA-N	0	0	197.282	0.793	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)N(C)C	85627617	572779990	/nfs/dbraw/zinc/77/99/90/572779990.db2.gz	UYFWRXIZLQDQHG-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)NCC	85625197	572779997	/nfs/dbraw/zinc/77/99/97/572779997.db2.gz	UOHVLZICSYZYJQ-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
C#CCCC#C[C@@H](O)C#C	141568981	572780069	/nfs/dbraw/zinc/78/00/69/572780069.db2.gz	XVFKTIOACGKKHB-VIFPVBQESA-N	0	0	132.162	0.397	10	30		ACEERN
C=C[C@@H](C)N1CCS(=O)(=O)CC1	307707476	572780066	/nfs/dbraw/zinc/78/00/66/572780066.db2.gz	HLRVDXSMKPJCNC-MRVPVSSYSA-N	0	0	189.280	0.291	10	30		ACEERN
CC(C)NC(=O)C[C@H](C#N)NC1CC1	85626093	572780080	/nfs/dbraw/zinc/78/00/80/572780080.db2.gz	ODXXNYSLEPSKML-SECBINFHSA-N	0	0	195.266	0.545	10	30		ACEERN
CC[C@H](C)N[C@@H](C#N)CC(N)=O	85623602	572780095	/nfs/dbraw/zinc/78/00/95/572780095.db2.gz	HMHIJDSCJGTNDJ-NKWVEPMBSA-N	0	0	169.228	0.142	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)NCC	85625363	572780099	/nfs/dbraw/zinc/78/00/99/572780099.db2.gz	BNMZXJGJVPGIHB-MRVPVSSYSA-N	0	0	181.239	0.180	10	30		ACEERN
CCCC#C[C@@H](CO)COC(C)=O	308120339	572782000	/nfs/dbraw/zinc/78/20/00/572782000.db2.gz	GLXDKVLSYAXFMF-JTQLQIEISA-N	0	0	184.235	0.962	10	30		ACEERN
CCOC(=O)C[C@H](C#N)NC1CC1	85628757	572780158	/nfs/dbraw/zinc/78/01/58/572780158.db2.gz	RCRSFTCAKVHTRY-MRVPVSSYSA-N	0	0	182.223	0.584	10	30		ACEERN
C=C(C)CC(=O)NCC(C)(C)O	308120357	572780211	/nfs/dbraw/zinc/78/02/11/572780211.db2.gz	OXKMJPSQMFQQLZ-UHFFFAOYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=C[C@@H](CO)Nc1nc(C)ns1	307724280	572780234	/nfs/dbraw/zinc/78/02/34/572780234.db2.gz	XUGVZOQRGOWYBW-LURJTMIESA-N	0	0	185.252	0.805	10	30		ACEERN
CC(C)NC(=O)C[C@H](C#N)NC(C)C	85626087	572780237	/nfs/dbraw/zinc/78/02/37/572780237.db2.gz	ULWUJOZLMGYUHU-SECBINFHSA-N	0	0	197.282	0.791	10	30		ACEERN
C#CCCC#C[C@H](O)C#C	141569146	572780243	/nfs/dbraw/zinc/78/02/43/572780243.db2.gz	XVFKTIOACGKKHB-SECBINFHSA-N	0	0	132.162	0.397	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)NC(C)C	85625199	572780250	/nfs/dbraw/zinc/78/02/50/572780250.db2.gz	WSDWAEOYYJMZQK-QMMMGPOBSA-N	0	0	183.255	0.403	10	30		ACEERN
C=C[C@@](C)(CO)COCCOC	308119162	572780262	/nfs/dbraw/zinc/78/02/62/572780262.db2.gz	OCJUYCYFZZOYLF-VIFPVBQESA-N	0	0	174.240	0.834	10	30		ACEERN
CCOC(=O)C[C@@H](C#N)NC	85628729	572780274	/nfs/dbraw/zinc/78/02/74/572780274.db2.gz	LZTFABBMQAQJFS-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
CCCCC=NNS(C)(=O)=O	307929037	572780280	/nfs/dbraw/zinc/78/02/80/572780280.db2.gz	UHZXVCHIZBFUSF-UHFFFAOYSA-N	0	0	178.257	0.712	10	30		ACEERN
C#CCC[N@H+]1CCC[C@@H]2C(=O)NC[C@H]21	299994220	572780293	/nfs/dbraw/zinc/78/02/93/572780293.db2.gz	DUTUZOFKQKRJON-VHSXEESVSA-N	0	0	192.262	0.220	10	30		ACEERN
C#CC(C)(C)N1C(=O)[C@H]2CC[C@H]2C1=O	306768002	572780294	/nfs/dbraw/zinc/78/02/94/572780294.db2.gz	DETLAFNTRFRKDI-OCAPTIKFSA-N	0	0	191.230	0.793	10	30		ACEERN
CN(C)C(=O)C[C@@H](C#N)NC1CC1	85627628	572780315	/nfs/dbraw/zinc/78/03/15/572780315.db2.gz	SUQMYFFGMHTADG-QMMMGPOBSA-N	0	0	181.239	0.109	10	30		ACEERN
C#CC(=O)Nc1ccc(C)nc1	306796412	572780339	/nfs/dbraw/zinc/78/03/39/572780339.db2.gz	WINDIBJGHZHTMG-UHFFFAOYSA-N	0	0	160.176	0.962	10	30		ACEERN
CC(CCO)=NN[C@@H](C)CC#N	308120198	572780376	/nfs/dbraw/zinc/78/03/76/572780376.db2.gz	OSALFOGJWCGKLL-ZETCQYMHSA-N	0	0	169.228	0.636	10	30		ACEERN
N#C[C@@H](CC(=O)NC1CC1)NC1CC1	85626605	572780378	/nfs/dbraw/zinc/78/03/78/572780378.db2.gz	GIOVUJDHJHQBHP-SECBINFHSA-N	0	0	193.250	0.299	10	30		ACEERN
CC(C)N[C@@H](C#N)CC(=O)NC1CC1	85626595	572780430	/nfs/dbraw/zinc/78/04/30/572780430.db2.gz	TVBYPEGAEZQFQL-SECBINFHSA-N	0	0	195.266	0.545	10	30		ACEERN
C=CCOCCC[C@@H](C[NH3+])C(=O)[O-]	308119781	572781359	/nfs/dbraw/zinc/78/13/59/572781359.db2.gz	DQUUZMSCWUEKCA-QMMMGPOBSA-N	0	0	187.239	0.629	10	30		ACEERN
CCC=CC(=O)Cc1nnn(C)n1	308120296	572780499	/nfs/dbraw/zinc/78/04/99/572780499.db2.gz	GEFYVUXFBITIGK-PLNGDYQASA-N	0	0	180.211	0.288	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)NC(C)C	85626078	572780526	/nfs/dbraw/zinc/78/05/26/572780526.db2.gz	XBLXIYCYTXRHMT-VIFPVBQESA-N	0	0	197.282	0.793	10	30		ACEERN
CC[C@@H](C)N[C@@H](C#N)CC(N)=O	85623600	572780549	/nfs/dbraw/zinc/78/05/49/572780549.db2.gz	HMHIJDSCJGTNDJ-RNFRBKRXSA-N	0	0	169.228	0.142	10	30		ACEERN
COC(=O)[C@@H](N)C#C[Si](C)(C)C	306898557	572780618	/nfs/dbraw/zinc/78/06/18/572780618.db2.gz	XNNIUVLRGKXEEZ-ZETCQYMHSA-N	0	0	185.299	0.368	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)NC1CC1	85626579	572780662	/nfs/dbraw/zinc/78/06/62/572780662.db2.gz	JKRGPBHBCXOSKV-MRVPVSSYSA-N	0	0	181.239	0.157	10	30		ACEERN
COC(Cn1cc(C#N)cn1)OC	308129729	572782812	/nfs/dbraw/zinc/78/28/12/572782812.db2.gz	ABFITJRUSHUSNT-UHFFFAOYSA-N	0	0	181.195	0.374	10	30		ACEERN
C=C[C@H](OCOC)[C@@H](O)CC#N	308119210	572780678	/nfs/dbraw/zinc/78/06/78/572780678.db2.gz	OCZNKLXVRVEVHX-YUMQZZPRSA-N	0	0	171.196	0.436	10	30		ACEERN
CCCNC(=O)C[C@@H](C#N)NC	85625626	572780719	/nfs/dbraw/zinc/78/07/19/572780719.db2.gz	LERVOACWCBUYMG-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
C[C@@H](O)CN(C)C(=O)CCCS	308119981	572780693	/nfs/dbraw/zinc/78/06/93/572780693.db2.gz	OOWCOZWVDINFSG-SSDOTTSWSA-N	0	0	191.296	0.536	10	30		ACEERN
C#CCCNC(=O)c1ccc(C)nn1	306879483	572780712	/nfs/dbraw/zinc/78/07/12/572780712.db2.gz	GJKNODRTFOLAEU-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
CC[C@H](C)N[C@H](C#N)CC(=O)N(C)C	85627798	572780756	/nfs/dbraw/zinc/78/07/56/572780756.db2.gz	QDYGISBAUHEMJD-IUCAKERBSA-N	0	0	197.282	0.745	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H]2C(=O)NC[C@@H]21	299993646	572782245	/nfs/dbraw/zinc/78/22/45/572782245.db2.gz	CEALRDAAOCQDHM-HLTSFMKQSA-N	0	0	193.250	0.109	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)NC(C)(C)C	85626967	572780787	/nfs/dbraw/zinc/78/07/87/572780787.db2.gz	LUGYZQWKLAZUMU-MRVPVSSYSA-N	0	0	197.282	0.793	10	30		ACEERN
CCN(CC)C(=O)C[C@@H](N)C#N	85628061	572780831	/nfs/dbraw/zinc/78/08/31/572780831.db2.gz	NUAPMCMHRMECSS-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
C#CCC[N@H+]1CCC[C@H]2C(=O)NC[C@H]21	299994217	572780931	/nfs/dbraw/zinc/78/09/31/572780931.db2.gz	DUTUZOFKQKRJON-NXEZZACHSA-N	0	0	192.262	0.220	10	30		ACEERN
O=C(CCS)NCC1(CO)CC1	236480842	572780964	/nfs/dbraw/zinc/78/09/64/572780964.db2.gz	MDFXUXPSQPHZFQ-UHFFFAOYSA-N	0	0	189.280	0.195	10	30		ACEERN
CCO[C@H](C#N)COCCOC	308119965	572780988	/nfs/dbraw/zinc/78/09/88/572780988.db2.gz	OOFKBTAEEVDGKQ-MRVPVSSYSA-N	0	0	173.212	0.578	10	30		ACEERN
COC1CN(C(=O)CCCS)C1	308119211	572781001	/nfs/dbraw/zinc/78/10/01/572781001.db2.gz	ODFRLZKQYRGKKQ-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C[C@@H](OCOC)[C@H](O)CC#N	308119208	572781013	/nfs/dbraw/zinc/78/10/13/572781013.db2.gz	OCZNKLXVRVEVHX-HTQZYQBOSA-N	0	0	171.196	0.436	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)NC1CC1	85626585	572781015	/nfs/dbraw/zinc/78/10/15/572781015.db2.gz	DANICUHHLSQRIU-VIFPVBQESA-N	0	0	195.266	0.547	10	30		ACEERN
C=C[C@@H]1CC[C@H](CO)[C@@H]1CO	306869681	572781056	/nfs/dbraw/zinc/78/10/56/572781056.db2.gz	TVGFHTCOVYKHIN-IWSPIJDZSA-N	0	0	156.225	0.799	10	30		ACEERN
C=CCN[C@@H](C#N)CC(=O)NCCC	85625750	572781058	/nfs/dbraw/zinc/78/10/58/572781058.db2.gz	QOWCUCXGRSMBSF-SECBINFHSA-N	0	0	195.266	0.570	10	30		ACEERN
C=C(COC)[C@@H](O)CC1OCCO1	306888056	572781098	/nfs/dbraw/zinc/78/10/98/572781098.db2.gz	VPGRWGTUBDZFFG-QMMMGPOBSA-N	0	0	188.223	0.313	10	30		ACEERN
CCOC(=O)C[C@H](C#N)NCC1CC1	85628867	572781171	/nfs/dbraw/zinc/78/11/71/572781171.db2.gz	CLSAEXUXMJSWFE-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
O=c1cnccn1CCCCS	308119682	572781133	/nfs/dbraw/zinc/78/11/33/572781133.db2.gz	OIBMREBXLUNJQO-UHFFFAOYSA-N	0	0	184.264	0.953	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)N(C)C	85627823	572781137	/nfs/dbraw/zinc/78/11/37/572781137.db2.gz	BSWKXCVJKSTJGJ-QMMMGPOBSA-N	0	0	181.239	0.132	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)CSC	307760726	572781153	/nfs/dbraw/zinc/78/11/53/572781153.db2.gz	WRYHVFVDWJGCMZ-SSDOTTSWSA-N	0	0	171.265	0.830	10	30		ACEERN
CCCNC(=O)C[C@H](C#N)NC1CC1	85625650	572781157	/nfs/dbraw/zinc/78/11/57/572781157.db2.gz	MGZXSPWRZCWRJA-SECBINFHSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@@H](C#N)CC(=O)NCCCO	308119097	572781160	/nfs/dbraw/zinc/78/11/60/572781160.db2.gz	NYVKBIWNDVIPAB-SSDOTTSWSA-N	0	0	170.212	0.035	10	30		ACEERN
CCN(CC)C(=O)C[C@H](N)C#N	85628057	572781161	/nfs/dbraw/zinc/78/11/61/572781161.db2.gz	NUAPMCMHRMECSS-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)NCC	85625188	572781167	/nfs/dbraw/zinc/78/11/67/572781167.db2.gz	WJTCLLOKJJIAHZ-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
CC(C)N[C@H](C#N)CC(=O)NC1CC1	85626591	572781175	/nfs/dbraw/zinc/78/11/75/572781175.db2.gz	TVBYPEGAEZQFQL-VIFPVBQESA-N	0	0	195.266	0.545	10	30		ACEERN
C#CCN[C@@H](C#N)CC(=O)OCC	85628955	572781178	/nfs/dbraw/zinc/78/11/78/572781178.db2.gz	TVPKNABWZASOQS-MRVPVSSYSA-N	0	0	180.207	0.055	10	30		ACEERN
C#CCCC(=O)NC1(CO)CCCC1	236482269	572781206	/nfs/dbraw/zinc/78/12/06/572781206.db2.gz	CRWKOFHJHIOXCH-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
CCOC(=O)C[C@H](C#N)NC(C)C	85628752	572781236	/nfs/dbraw/zinc/78/12/36/572781236.db2.gz	MWIJORYRRZXWMX-MRVPVSSYSA-N	0	0	184.239	0.830	10	30		ACEERN
N#C[C@H](CC(N)=O)NC1CCCC1	85623564	572781241	/nfs/dbraw/zinc/78/12/41/572781241.db2.gz	KNXCGLQESLCOEI-QMMMGPOBSA-N	0	0	181.239	0.286	10	30		ACEERN
CCNC(=O)C[C@@H](C#N)NC1CC1	85625204	572781285	/nfs/dbraw/zinc/78/12/85/572781285.db2.gz	HFHJOHAXBBNNPU-QMMMGPOBSA-N	0	0	181.239	0.157	10	30		ACEERN
CC1=C(C)C(=O)N(CCCC=O)C1=O	238538981	572781362	/nfs/dbraw/zinc/78/13/62/572781362.db2.gz	QNBZMHFHMVEUJI-UHFFFAOYSA-N	0	0	195.218	0.671	10	30		ACEERN
CN(C)C(=O)C[C@H](C#N)NCC1CC1	85627742	572781305	/nfs/dbraw/zinc/78/13/05/572781305.db2.gz	AJGPDCVSHSNGNL-SECBINFHSA-N	0	0	195.266	0.356	10	30		ACEERN
CCOC(=O)C[C@@H](C#N)NCC1CC1	85628864	572781310	/nfs/dbraw/zinc/78/13/10/572781310.db2.gz	CLSAEXUXMJSWFE-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
CCO[C@@H](C#N)COCCOC	308119966	572781312	/nfs/dbraw/zinc/78/13/12/572781312.db2.gz	OOFKBTAEEVDGKQ-QMMMGPOBSA-N	0	0	173.212	0.578	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)N(C)C	85627616	572781323	/nfs/dbraw/zinc/78/13/23/572781323.db2.gz	UYFWRXIZLQDQHG-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCCN[C@@H](C#N)CC(=O)NC(C)C	85626081	572781329	/nfs/dbraw/zinc/78/13/29/572781329.db2.gz	XBLXIYCYTXRHMT-SECBINFHSA-N	0	0	197.282	0.793	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)NC(C)C	85626075	572781334	/nfs/dbraw/zinc/78/13/34/572781334.db2.gz	LWVVZKHCDYQQPA-MRVPVSSYSA-N	0	0	183.255	0.403	10	30		ACEERN
C#CCNC(=S)N[C@@H](C#C)C(C)C	306819434	572781368	/nfs/dbraw/zinc/78/13/68/572781368.db2.gz	GWZDANUQYRENBS-VIFPVBQESA-N	0	0	194.303	0.742	10	30		ACEERN
C#CCON[C@H]1CCn2ccnc21	306846820	572781389	/nfs/dbraw/zinc/78/13/89/572781389.db2.gz	KJTVKKYEPRNYLC-QMMMGPOBSA-N	0	0	177.207	0.482	10	30		ACEERN
N#C[C@@]1(CCCCO)CCCN1	308119910	572781420	/nfs/dbraw/zinc/78/14/20/572781420.db2.gz	OKOJMJKYVSMWQQ-SECBINFHSA-N	0	0	168.240	0.795	10	30		ACEERN
C=C[C@@H]1CC[C@@H](CO)[C@H]1CO	306869683	572781457	/nfs/dbraw/zinc/78/14/57/572781457.db2.gz	TVGFHTCOVYKHIN-VGMNWLOBSA-N	0	0	156.225	0.799	10	30		ACEERN
CN(C)C(=O)C[C@H](C#N)NC1CC1	85627634	572781482	/nfs/dbraw/zinc/78/14/82/572781482.db2.gz	SUQMYFFGMHTADG-MRVPVSSYSA-N	0	0	181.239	0.109	10	30		ACEERN
CNC(=O)C[C@H](C#N)NCC(C)C	85624456	572781490	/nfs/dbraw/zinc/78/14/90/572781490.db2.gz	UWOCZESMPVUQGO-MRVPVSSYSA-N	0	0	183.255	0.260	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)OCC	85628940	572781507	/nfs/dbraw/zinc/78/15/07/572781507.db2.gz	BNMZWSRKLVBHDB-QMMMGPOBSA-N	0	0	182.223	0.607	10	30		ACEERN
CCN[C@@H](C#N)CC(=O)OCC	85628740	572781539	/nfs/dbraw/zinc/78/15/39/572781539.db2.gz	GKJBVAUGGIBVEA-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
COC(=O)C[C@H](C)NCC#N	307932584	572781543	/nfs/dbraw/zinc/78/15/43/572781543.db2.gz	WGDXRLVQLDIGKX-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
C#CCON[C@@H]1CC[C@H]2C[C@H]21	306842271	572781965	/nfs/dbraw/zinc/78/19/65/572781965.db2.gz	BQYNQBCAXNEHSF-DJLDLDEBSA-N	0	0	151.209	0.939	10	30		ACEERN
C#CCCC(=O)NCC(F)F	307757533	572781642	/nfs/dbraw/zinc/78/16/42/572781642.db2.gz	LPRCHUZMKUZKRC-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)OCC	85628745	572781650	/nfs/dbraw/zinc/78/16/50/572781650.db2.gz	QYVBGJMYIBVVEA-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
N#C[C@]1(CCCCO)CCCN1	308119911	572781699	/nfs/dbraw/zinc/78/16/99/572781699.db2.gz	OKOJMJKYVSMWQQ-VIFPVBQESA-N	0	0	168.240	0.795	10	30		ACEERN
CCOC(=O)C[C@@H](C#N)NC1CC1	85628756	572781709	/nfs/dbraw/zinc/78/17/09/572781709.db2.gz	RCRSFTCAKVHTRY-QMMMGPOBSA-N	0	0	182.223	0.584	10	30		ACEERN
CN[C@H](C#N)CC(=O)N1CCCCC1	85628643	572781740	/nfs/dbraw/zinc/78/17/40/572781740.db2.gz	HWTRGVHVBDLOPB-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CCN[C@H](C#N)CC(=O)OCC	85628737	572781779	/nfs/dbraw/zinc/78/17/79/572781779.db2.gz	GKJBVAUGGIBVEA-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
CCNC(=O)C[C@H](C#N)N[C@H](C)CC	85625346	572781814	/nfs/dbraw/zinc/78/18/14/572781814.db2.gz	SSPLBXBEMAPKDH-RKDXNWHRSA-N	0	0	197.282	0.793	10	30		ACEERN
C=C(C[NH2+]C1(CO)CCC1)C(=O)[O-]	236482705	572781817	/nfs/dbraw/zinc/78/18/17/572781817.db2.gz	NANSMABISDVBBT-UHFFFAOYSA-N	0	0	185.223	0.132	10	30		ACEERN
CC[C@@H](C)N[C@@H](C#N)CC(=O)N(C)C	85627802	572781855	/nfs/dbraw/zinc/78/18/55/572781855.db2.gz	QDYGISBAUHEMJD-RKDXNWHRSA-N	0	0	197.282	0.745	10	30		ACEERN
CC[C@@H](C)N[C@H](C#N)CC(N)=O	85623597	572781861	/nfs/dbraw/zinc/78/18/61/572781861.db2.gz	HMHIJDSCJGTNDJ-RQJHMYQMSA-N	0	0	169.228	0.142	10	30		ACEERN
C=C[C@@H](CCOC(C)=O)[C@H](O)CO	308119664	572781884	/nfs/dbraw/zinc/78/18/84/572781884.db2.gz	DFTOBANOVPOHIF-DTWKUNHWSA-N	0	0	188.223	0.095	10	30		ACEERN
C=CCN[C@H](C#N)CC(=O)NC(C)C	85626218	572781920	/nfs/dbraw/zinc/78/19/20/572781920.db2.gz	KSZKAQVSIJXZMQ-VIFPVBQESA-N	0	0	195.266	0.569	10	30		ACEERN
C=C[C@H]1CCC[C@@H]1[C@@H](O)CO	307722229	572781988	/nfs/dbraw/zinc/78/19/88/572781988.db2.gz	RYIOXEPRSXMIKR-CIUDSAMLSA-N	0	0	156.225	0.942	10	30		ACEERN
C=C(C)[C@H](O)[C@@H]1CN(C)CCO1	306885375	572782144	/nfs/dbraw/zinc/78/21/44/572782144.db2.gz	RHDDKAZNCCTKQP-IUCAKERBSA-N	0	0	171.240	0.254	10	30		ACEERN
COC(=O)CCCCC#CCO	231450879	572782170	/nfs/dbraw/zinc/78/21/70/572782170.db2.gz	KVJUAEZAORNRAG-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
C#CCCC(=O)NCCCCCO	236483234	572782174	/nfs/dbraw/zinc/78/21/74/572782174.db2.gz	WOSQCYBLVRKJHS-UHFFFAOYSA-N	0	0	183.251	0.679	10	30		ACEERN
C=C1CCS(=O)(=O)[C@H]1C	306886871	572782182	/nfs/dbraw/zinc/78/21/82/572782182.db2.gz	TWYZEGUWGMHZEJ-LURJTMIESA-N	0	0	146.211	0.750	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H]2C(=O)NC[C@H]21	299993648	572782211	/nfs/dbraw/zinc/78/22/11/572782211.db2.gz	CEALRDAAOCQDHM-IWSPIJDZSA-N	0	0	193.250	0.109	10	30		ACEERN
C#CCC(=O)N(CCCO)C1CCC1	236482115	572782239	/nfs/dbraw/zinc/78/22/39/572782239.db2.gz	WLVZXTURUAPJQI-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
C#C[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	306865201	572782249	/nfs/dbraw/zinc/78/22/49/572782249.db2.gz	LOPWHGUVXLAPKT-VGRMVHKJSA-N	0	0	168.192	0.130	10	30		ACEERN
C#C[C@H](O)[C@@]1(C)C[C@H]1F	306889464	572782253	/nfs/dbraw/zinc/78/22/53/572782253.db2.gz	TWTOUGBUWQZXSM-VQVTYTSYSA-N	0	0	128.146	0.729	10	30		ACEERN
CC(C)(CO)COCCC=O	307932526	572782298	/nfs/dbraw/zinc/78/22/98/572782298.db2.gz	WDAYBLCSVOIGAF-UHFFFAOYSA-N	0	0	160.213	0.611	10	30		ACEERN
C#CCCC(=O)NC1(CO)CC1	236482240	572782324	/nfs/dbraw/zinc/78/23/24/572782324.db2.gz	NNDJAUHJQNPMJP-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
C#Cc1ccnn1CC#CCOC	306713383	572782348	/nfs/dbraw/zinc/78/23/48/572782348.db2.gz	PKVUGFYIRLOKHU-UHFFFAOYSA-N	0	0	174.203	0.514	10	30		ACEERN
C#CCC(=O)NCCCCCO	236483176	572782357	/nfs/dbraw/zinc/78/23/57/572782357.db2.gz	QUCBHXGENSICLA-UHFFFAOYSA-N	0	0	169.224	0.289	10	30		ACEERN
C=C(C)[C@H](O)Cn1cccn1	306832969	572782380	/nfs/dbraw/zinc/78/23/80/572782380.db2.gz	PBWRBZOIGCPURA-MRVPVSSYSA-N	0	0	152.197	0.820	10	30		ACEERN
C#CCOc1cc(C#N)ncn1	306830561	572782485	/nfs/dbraw/zinc/78/24/85/572782485.db2.gz	JEURSAKOSBLKKZ-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
C#CCN(CC)[S@](=O)CC	306855219	572782519	/nfs/dbraw/zinc/78/25/19/572782519.db2.gz	VNCLJGPAVMXLIG-SNVBAGLBSA-N	0	0	159.254	0.625	10	30		ACEERN
C=C[C@H](C)ON1CC(=O)CC1=O	306888261	572782565	/nfs/dbraw/zinc/78/25/65/572782565.db2.gz	RTHPHNIOAFEOEB-LURJTMIESA-N	0	0	169.180	0.294	10	30		ACEERN
O=C(CCS)NC1(CO)CCC1	236482473	572782566	/nfs/dbraw/zinc/78/25/66/572782566.db2.gz	FKMGEWJEPRZAIM-UHFFFAOYSA-N	0	0	189.280	0.338	10	30		ACEERN
N#Cc1cccn(CCCCO)c1=O	236481398	572782577	/nfs/dbraw/zinc/78/25/77/572782577.db2.gz	DHAKBHBIQDZBGN-UHFFFAOYSA-N	0	0	192.218	0.492	10	30		ACEERN
C=C(C[NH2+]C1(CO)CCCC1)C(=O)[O-]	236482721	572782629	/nfs/dbraw/zinc/78/26/29/572782629.db2.gz	WYIFUWHNXUUYQL-UHFFFAOYSA-N	0	0	199.250	0.522	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)CC(C)=O	308129787	572782713	/nfs/dbraw/zinc/78/27/13/572782713.db2.gz	ADHPXPNTJJOGGS-QMMMGPOBSA-N	0	0	181.235	0.884	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H]2C(=O)NC[C@H]21	299993647	572782724	/nfs/dbraw/zinc/78/27/24/572782724.db2.gz	CEALRDAAOCQDHM-HRDYMLBCSA-N	0	0	193.250	0.109	10	30		ACEERN
C=C(C)C[S@@](=O)CCOC	307747777	572782772	/nfs/dbraw/zinc/78/27/72/572782772.db2.gz	ZUSKTOOINDHGIG-JTQLQIEISA-N	0	0	162.254	0.958	10	30		ACEERN
C#CCOC(=O)N1CCC[C@@H](O)C1	307715268	572782903	/nfs/dbraw/zinc/78/29/03/572782903.db2.gz	FVTKNBWCGBWUNI-MRVPVSSYSA-N	0	0	183.207	0.213	10	30		ACEERN
C#CCCC(=O)NC1(CO)CCC1	236482252	572782890	/nfs/dbraw/zinc/78/28/90/572782890.db2.gz	ALLCQNAEPBPPOR-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
O=C(CCCS)N[C@@H]1CCOC1	308120608	572783019	/nfs/dbraw/zinc/78/30/19/572783019.db2.gz	PIVWXNBSGZPCJH-SSDOTTSWSA-N	0	0	189.280	0.602	10	30		ACEERN
C#CC1(OCCC(N)=O)CCCC1	238535788	572783043	/nfs/dbraw/zinc/78/30/43/572783043.db2.gz	YQHVFXCMEPPTIT-UHFFFAOYSA-N	0	0	181.235	0.824	10	30		ACEERN
C#CCCN1CCOCCC1=O	307713216	572783094	/nfs/dbraw/zinc/78/30/94/572783094.db2.gz	ZUQIPSHLXMZUHC-UHFFFAOYSA-N	0	0	167.208	0.259	10	30		ACEERN
Cn1nnc(-c2cccc(CC#N)c2)n1	238535258	572783119	/nfs/dbraw/zinc/78/31/19/572783119.db2.gz	SLAGZNKJCCDKBM-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
C#CC(=O)N1CC[C@H]2OCC[C@H]2C1	306843521	572783122	/nfs/dbraw/zinc/78/31/22/572783122.db2.gz	DBCFKJVPGHQWPE-DTWKUNHWSA-N	0	0	179.219	0.257	10	30		ACEERN
O=C(CCCS)N[C@H]1CCOC1	308120609	572783158	/nfs/dbraw/zinc/78/31/58/572783158.db2.gz	PIVWXNBSGZPCJH-ZETCQYMHSA-N	0	0	189.280	0.602	10	30		ACEERN
COC(=O)C[C@@H](C)NCC#N	307932587	572783224	/nfs/dbraw/zinc/78/32/24/572783224.db2.gz	WGDXRLVQLDIGKX-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
C#CCNC(=S)N[C@H](C#C)C(C)C	306819433	572783230	/nfs/dbraw/zinc/78/32/30/572783230.db2.gz	GWZDANUQYRENBS-SECBINFHSA-N	0	0	194.303	0.742	10	30		ACEERN
C=C[C@H](O)[C@@H]1O[C@H]1CC	306875287	572783307	/nfs/dbraw/zinc/78/33/07/572783307.db2.gz	GVTAXCQRABNDGK-ACZMJKKPSA-N	0	0	128.171	0.711	10	30		ACEERN
C=C[C@H](C)N/C=C/C(=O)OC	234580193	572783343	/nfs/dbraw/zinc/78/33/43/572783343.db2.gz	MJXUXZXWCDWQIP-XPPMVYLVSA-N	0	0	155.197	0.837	10	30		ACEERN
C#CC(=O)N[C@H](CO)c1ccsc1	306870341	572783393	/nfs/dbraw/zinc/78/33/93/572783393.db2.gz	VDSYZXQNADDKQW-MRVPVSSYSA-N	0	0	195.243	0.531	10	30		ACEERN
C#CCC[C@H](O)COC(C)=O	307930846	572783410	/nfs/dbraw/zinc/78/34/10/572783410.db2.gz	VATWRYDKFAIMSW-QMMMGPOBSA-N	0	0	156.181	0.324	10	30		ACEERN
C=C1[C@H](O)C[C@@H]2OC(=O)[C@@H](C)[C@]12C	307743849	572783482	/nfs/dbraw/zinc/78/34/82/572783482.db2.gz	NEPXRTVSAMVHCD-ODXREFDESA-N	0	0	182.219	0.875	10	30		ACEERN
C#CCONCC1(C)COC1	307730428	572783581	/nfs/dbraw/zinc/78/35/81/572783581.db2.gz	KQGBRZDEJZMDRL-UHFFFAOYSA-N	0	0	155.197	0.177	10	30		ACEERN
CC#CC[C@H](O)[C@@]1(OC)CCOC1	306878164	572783680	/nfs/dbraw/zinc/78/36/80/572783680.db2.gz	CYYNPPAZZOIHSK-VHSXEESVSA-N	0	0	184.235	0.566	10	30		ACEERN
C=C[C@@H](O)[C@@]1(OC)CCOC1	306794321	572783685	/nfs/dbraw/zinc/78/36/85/572783685.db2.gz	HNRLCKIGFHDVMB-HTQZYQBOSA-N	0	0	158.197	0.339	10	30		ACEERN
C#C[C@H](C)[NH2+]C/C=C(\C)C(=O)[O-]	307931935	572783738	/nfs/dbraw/zinc/78/37/38/572783738.db2.gz	DHWKLJBCXNFAMJ-IVGLGHLBSA-N	0	0	167.208	0.629	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](CC)CO	307723832	572783835	/nfs/dbraw/zinc/78/38/35/572783835.db2.gz	WJCOIVYOZQILGZ-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCCNC(=O)c1noc(C)n1	306890111	572783967	/nfs/dbraw/zinc/78/39/67/572783967.db2.gz	YKPJXNODDPLTGA-UHFFFAOYSA-N	0	0	179.179	0.131	10	30		ACEERN
C#CCON[C@@H]1C[C@H](C)O[C@H]1C	307732955	572783973	/nfs/dbraw/zinc/78/39/73/572783973.db2.gz	QVJJTEVYENXWFC-XHNCKOQMSA-N	0	0	169.224	0.707	10	30		ACEERN
C=CC[C@H](C)[C@@](C)(O)CO	306881947	572783976	/nfs/dbraw/zinc/78/39/76/572783976.db2.gz	MSKVTPFBAYYJRY-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCNCc1nn(C)cc1Cl	306826847	572784012	/nfs/dbraw/zinc/78/40/12/572784012.db2.gz	GFBUXTLDVAXWLC-UHFFFAOYSA-N	0	0	183.642	0.796	10	30		ACEERN
C#CCOc1ccc(C#N)nn1	306834892	572784040	/nfs/dbraw/zinc/78/40/40/572784040.db2.gz	QMHZIKLKJBXLGY-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
C#CCCCCC(=O)NC1CC(O)C1	236488033	572784050	/nfs/dbraw/zinc/78/40/50/572784050.db2.gz	GVNYGWSGCHNGDF-UHFFFAOYSA-N	0	0	195.262	0.820	10	30		ACEERN
C#CCONCC(=C)Cl	306819313	572784088	/nfs/dbraw/zinc/78/40/88/572784088.db2.gz	CNFZUEHXSVFVJR-UHFFFAOYSA-N	0	0	145.589	0.893	10	30		ACEERN
C=C[C@H](C)ONC(=O)OC	306883709	572784127	/nfs/dbraw/zinc/78/41/27/572784127.db2.gz	KSIDXGUQCANMLQ-YFKPBYRVSA-N	0	0	145.158	0.849	10	30		ACEERN
C#CCC[C@@H](O)COC(C)=O	307930835	572784142	/nfs/dbraw/zinc/78/41/42/572784142.db2.gz	VATWRYDKFAIMSW-MRVPVSSYSA-N	0	0	156.181	0.324	10	30		ACEERN
C=CC[C@@H](C)[C@@](C)(O)CO	306881946	572784155	/nfs/dbraw/zinc/78/41/55/572784155.db2.gz	MSKVTPFBAYYJRY-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CCCNC(=O)N1CC=CCC1	306862509	572784164	/nfs/dbraw/zinc/78/41/64/572784164.db2.gz	HMANEAUQCXDONS-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
C#CCn1cnc(C(C)(C)OC)c1N	306795126	572784337	/nfs/dbraw/zinc/78/43/37/572784337.db2.gz	UGWDBQUVTIYIHP-UHFFFAOYSA-N	0	0	193.250	0.980	10	30		ACEERN
COCC(COC)OCCS	307930855	572784347	/nfs/dbraw/zinc/78/43/47/572784347.db2.gz	VBIHVPKZJHDOKK-UHFFFAOYSA-N	0	0	180.269	0.594	10	30		ACEERN
C#CC[NH2+]C[C@@H](O)C(C)(C)C	307737268	572784383	/nfs/dbraw/zinc/78/43/83/572784383.db2.gz	DTGVZIXSVURXMI-MRVPVSSYSA-N	0	0	155.241	0.616	10	30		ACEERN
C#CCCC(=O)NCC1(O)CCCC1	236486636	572784430	/nfs/dbraw/zinc/78/44/30/572784430.db2.gz	LQRJIBOSGCYLCU-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C#CC(=O)N1CC[C@H](COC)C1	307748897	572784468	/nfs/dbraw/zinc/78/44/68/572784468.db2.gz	DNXFJRBIBBTVLB-QMMMGPOBSA-N	0	0	167.208	0.115	10	30		ACEERN
C#CCCOc1cncc(NC)n1	234580172	572784515	/nfs/dbraw/zinc/78/45/15/572784515.db2.gz	XOGONKZOBVMZHX-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
COC1=CC(=O)[C@@H]2C=C[C@H]12	196554598	572786431	/nfs/dbraw/zinc/78/64/31/572786431.db2.gz	KHDIMCTZEUVZRU-RITPCOANSA-N	0	0	136.150	0.902	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CC(C)=O	308129785	572784579	/nfs/dbraw/zinc/78/45/79/572784579.db2.gz	ADHPXPNTJJOGGS-MRVPVSSYSA-N	0	0	181.235	0.884	10	30		ACEERN
C#CCC(=O)N1CCC[C@H]1CCCO	236490889	572784599	/nfs/dbraw/zinc/78/45/99/572784599.db2.gz	LVQRJBDVPOZBKK-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
O=CCC=NO	307763907	572784694	/nfs/dbraw/zinc/78/46/94/572784694.db2.gz	KIHYHXFRUFAUQP-PBIXIIOPSA-N	0	0	87.078	0.518	10	30		ACEERN
C#CCOC(=O)C(=O)C1CC1	307702964	572784696	/nfs/dbraw/zinc/78/46/96/572784696.db2.gz	QGAXSWZOTBPUAH-UHFFFAOYSA-N	0	0	152.149	0.142	10	30		ACEERN
C[C@@H]([C@@H](O)[C@H](C)CO)[C@@H]1O[C@@H]1C	308130893	572788234	/nfs/dbraw/zinc/78/82/34/572788234.db2.gz	XHWKBKDQQJZEOO-DMAGGPPCSA-N	0	0	174.240	0.399	10	30		ACEERN
C#CCC(=O)N(CCO)CC(F)F	236494900	572785111	/nfs/dbraw/zinc/78/51/11/572785111.db2.gz	DFMYTFHDMVGASN-UHFFFAOYSA-N	0	0	191.177	0.096	10	30		ACEERN
C#CCC(=O)NCCCCCCO	236492696	572785256	/nfs/dbraw/zinc/78/52/56/572785256.db2.gz	KWSDSQUDSNCFDC-UHFFFAOYSA-N	0	0	183.251	0.679	10	30		ACEERN
C=CCN1CCN(C)[C@H](CC#N)C1	250404332	572785347	/nfs/dbraw/zinc/78/53/47/572785347.db2.gz	UIYCAZNDPLFGGI-SNVBAGLBSA-N	0	0	179.267	0.702	10	30		ACEERN
C#CCCOc1ncc(F)c(N)n1	307711274	572785391	/nfs/dbraw/zinc/78/53/91/572785391.db2.gz	SRSZLERHLSJXDA-UHFFFAOYSA-N	0	0	181.170	0.600	10	30		ACEERN
C=CCc1noc(COC)n1	307734537	572785373	/nfs/dbraw/zinc/78/53/73/572785373.db2.gz	VMUSDGQTHNYZKM-UHFFFAOYSA-N	0	0	154.169	0.945	10	30		ACEERN
COc1ccc(C#N)cc1C#CCO	234843223	572785422	/nfs/dbraw/zinc/78/54/22/572785422.db2.gz	PEWSJVGWGBTRAR-UHFFFAOYSA-N	0	0	187.198	0.911	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CCOC[C@@H](O)C1	307717501	572785425	/nfs/dbraw/zinc/78/54/25/572785425.db2.gz	NCKFZAYOIBEVMS-BDAKNGLRSA-N	0	0	171.240	0.254	10	30		ACEERN
C#CCCC[C@H](O)CCCO	236489310	572785489	/nfs/dbraw/zinc/78/54/89/572785489.db2.gz	XOTFTACIGHQZME-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
C=CC[C@@H](C)[C@](C)(O)CO	306881944	572785511	/nfs/dbraw/zinc/78/55/11/572785511.db2.gz	MSKVTPFBAYYJRY-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
N#CCCOCCS	141586489	572785574	/nfs/dbraw/zinc/78/55/74/572785574.db2.gz	DKTXCTAOBUIYDB-UHFFFAOYSA-N	0	0	131.200	0.846	10	30		ACEERN
C#CCCC(=O)N(CCO)C1CC1	236492684	572785585	/nfs/dbraw/zinc/78/55/85/572785585.db2.gz	KSAZJMMVVUXTKJ-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CCCN1C2COCC1COC2	306872289	572785593	/nfs/dbraw/zinc/78/55/93/572785593.db2.gz	UTRXJDSHDPXUKD-UHFFFAOYSA-N	0	0	181.235	0.109	10	30		ACEERN
C=C[C@]1(O)CCS(=O)(=O)[C@@H]1C	306886869	572785647	/nfs/dbraw/zinc/78/56/47/572785647.db2.gz	TWVDXATWDMHBKD-RQJHMYQMSA-N	0	0	176.237	0.111	10	30		ACEERN
OCC#Cc1ccns1	306866246	572785662	/nfs/dbraw/zinc/78/56/62/572785662.db2.gz	NIXUFZOGCHSTOJ-UHFFFAOYSA-N	0	0	139.179	0.487	10	30		ACEERN
C=CCC(=O)N1C[C@H](O)C(C)(C)C1	306829550	572785696	/nfs/dbraw/zinc/78/56/96/572785696.db2.gz	JVLLQEZTVHJXDR-QMMMGPOBSA-N	0	0	183.251	0.792	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)CC(F)F	308129851	572785714	/nfs/dbraw/zinc/78/57/14/572785714.db2.gz	AGNDURCRWXGCOM-LURJTMIESA-N	0	0	190.193	0.963	10	30		ACEERN
C#CCON1C(=O)[C@H]2CCC[C@H]2C1=O	306883401	572785732	/nfs/dbraw/zinc/78/57/32/572785732.db2.gz	KCFVTCXFQHRINA-OCAPTIKFSA-N	0	0	193.202	0.336	10	30		ACEERN
COC1=CC(=O)[C@@H]2C=C[C@@H]12	196554621	572786765	/nfs/dbraw/zinc/78/67/65/572786765.db2.gz	KHDIMCTZEUVZRU-PHDIDXHHSA-N	0	0	136.150	0.902	10	30		ACEERN
C#CCNC(=O)N[C@H](C)CC(F)F	308129853	572785776	/nfs/dbraw/zinc/78/57/76/572785776.db2.gz	AGNDURCRWXGCOM-ZCFIWIBFSA-N	0	0	190.193	0.963	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnc[nH]1	306802699	572785781	/nfs/dbraw/zinc/78/57/81/572785781.db2.gz	UKTAUKBUDFJXBO-SSDOTTSWSA-N	0	0	177.207	0.551	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)C#C	307756456	572785884	/nfs/dbraw/zinc/78/58/84/572785884.db2.gz	IDGZMXCETIWPLQ-SSDOTTSWSA-N	0	0	135.166	0.100	10	30		ACEERN
C=C[C@H](NCC(N)=O)c1ccccc1	238546459	572785919	/nfs/dbraw/zinc/78/59/19/572785919.db2.gz	GVGVAINMNKQAHT-JTQLQIEISA-N	0	0	190.246	0.989	10	30		ACEERN
N#CC1(C(=O)NCCCCO)CC1	236491247	572785923	/nfs/dbraw/zinc/78/59/23/572785923.db2.gz	DGAMSRJOMSEJHL-UHFFFAOYSA-N	0	0	182.223	0.179	10	30		ACEERN
N#C[C@H](CNCCCO)C(F)(F)F	236493094	572785943	/nfs/dbraw/zinc/78/59/43/572785943.db2.gz	PNMXIDUPFNXGAO-ZCFIWIBFSA-N	0	0	196.172	0.660	10	30		ACEERN
C=C(C)[C@]1(C)C(=O)COC1=O	196552377	572785968	/nfs/dbraw/zinc/78/59/68/572785968.db2.gz	ZDLUZQZCIFSLGF-MRVPVSSYSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C[C@@H](NN)c1cncnc1C	306863014	572785983	/nfs/dbraw/zinc/78/59/83/572785983.db2.gz	IAEDHGJXAWFVAD-MRVPVSSYSA-N	0	0	164.212	0.475	10	30		ACEERN
C#CC(=O)NCC(C)(C)C(C)(C)O	306815879	572786434	/nfs/dbraw/zinc/78/64/34/572786434.db2.gz	BENVAOMDCBIPFI-UHFFFAOYSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCN(CC)c1ncncc1N	306850349	572785987	/nfs/dbraw/zinc/78/59/87/572785987.db2.gz	PEPVYEIALQDKDR-UHFFFAOYSA-N	0	0	176.223	0.518	10	30		ACEERN
C#CCN[S@@](=O)C(C)C	306838653	572785990	/nfs/dbraw/zinc/78/59/90/572785990.db2.gz	XPQAYZANQPDSDA-VIFPVBQESA-N	0	0	145.227	0.281	10	30		ACEERN
CC#C[C@@H]1CCC1=O	196552102	572786030	/nfs/dbraw/zinc/78/60/30/572786030.db2.gz	CMMJKMOITTYRCE-ZCFIWIBFSA-N	0	0	108.140	0.989	10	30		ACEERN
C#CCCC(=O)NCC1CC(O)C1	236487612	572786039	/nfs/dbraw/zinc/78/60/39/572786039.db2.gz	VMTDUGNINZTYJS-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
O=C1NCc2ccc(C#CCO)cc21	306899817	572786082	/nfs/dbraw/zinc/78/60/82/572786082.db2.gz	KUHPTSIJSXVNAE-UHFFFAOYSA-N	0	0	187.198	0.274	10	30		ACEERN
COC1=CC(=O)[C@H]2C=C[C@H]12	196554588	572786096	/nfs/dbraw/zinc/78/60/96/572786096.db2.gz	KHDIMCTZEUVZRU-WDSKDSINSA-N	0	0	136.150	0.902	10	30		ACEERN
C#CCON1C(=O)[C@@H]2CCC[C@H]2C1=O	306883400	572786130	/nfs/dbraw/zinc/78/61/30/572786130.db2.gz	KCFVTCXFQHRINA-HTQZYQBOSA-N	0	0	193.202	0.336	10	30		ACEERN
CC#CC(=O)N1C[C@H](O)CC[C@H]1C	306853416	572786175	/nfs/dbraw/zinc/78/61/75/572786175.db2.gz	UAUKTSMQWFPZLW-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
CCOCc1ncc(C=NN)s1	307932211	572786296	/nfs/dbraw/zinc/78/62/96/572786296.db2.gz	ILHOWFBXBXRKGU-UHFFFAOYSA-N	0	0	185.252	0.972	10	30		ACEERN
C#CCCNS(=O)(=O)CC(=C)C	307932223	572786309	/nfs/dbraw/zinc/78/63/09/572786309.db2.gz	AFMGHPJTQNOBOS-UHFFFAOYSA-N	0	0	187.264	0.505	10	30		ACEERN
C#CCONCc1cscn1	307732655	572786326	/nfs/dbraw/zinc/78/63/26/572786326.db2.gz	QFOMQIPGMSZSIU-UHFFFAOYSA-N	0	0	168.221	0.798	10	30		ACEERN
CC#CCN1CCOC[C@H]1CCO	307727236	572788011	/nfs/dbraw/zinc/78/80/11/572788011.db2.gz	DXYBBDGKNFPWFT-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1ccnn1C	307741607	572786335	/nfs/dbraw/zinc/78/63/35/572786335.db2.gz	JELTUSLBSMUDPD-SSDOTTSWSA-N	0	0	178.191	0.599	10	30		ACEERN
CCC[C@H](O)C#CCO	196547572	572786337	/nfs/dbraw/zinc/78/63/37/572786337.db2.gz	WKLSEUJXOQXFGE-ZETCQYMHSA-N	0	0	128.171	0.143	10	30		ACEERN
C=C1CCCN(C(=O)C2COC2)C1	307703018	572786413	/nfs/dbraw/zinc/78/64/13/572786413.db2.gz	UYIPPHUYLQMNAR-UHFFFAOYSA-N	0	0	181.235	0.811	10	30		ACEERN
N#CCNCCCCCNCC#N	238547108	572786418	/nfs/dbraw/zinc/78/64/18/572786418.db2.gz	SHQSXKXPSJCMAS-UHFFFAOYSA-N	0	0	180.255	0.383	10	30		ACEERN
CC#C[C@H]1CCC1=O	196552113	572786486	/nfs/dbraw/zinc/78/64/86/572786486.db2.gz	CMMJKMOITTYRCE-LURJTMIESA-N	0	0	108.140	0.989	10	30		ACEERN
C=C(C)[C@H]1CC(=O)[C@](C)(O)[C@@H](O)C1	141620383	572786520	/nfs/dbraw/zinc/78/65/20/572786520.db2.gz	KVDVGZIDWZIHNE-KHQFGBGNSA-N	0	0	184.235	0.654	10	30		ACEERN
C=C(C)[C@@]1(C)C(=O)COC1=O	196552383	572786532	/nfs/dbraw/zinc/78/65/32/572786532.db2.gz	ZDLUZQZCIFSLGF-QMMMGPOBSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C[C@H](O)[C@H](CO)Cc1cncn1C	238531114	572786533	/nfs/dbraw/zinc/78/65/33/572786533.db2.gz	JEQROUKUJOXLCM-WPRPVWTQSA-N	0	0	196.250	0.118	10	30		ACEERN
CC(C)N(CCC#N)[C@@H]1C[C@@H]1CO	308130979	572786537	/nfs/dbraw/zinc/78/65/37/572786537.db2.gz	AWXWVQPXMHFJOQ-NXEZZACHSA-N	0	0	182.267	0.991	10	30		ACEERN
CC(C)(O)C#CCCCO	196553256	572786545	/nfs/dbraw/zinc/78/65/45/572786545.db2.gz	CXCKJCHVAVQXIZ-UHFFFAOYSA-N	0	0	142.198	0.533	10	30		ACEERN
C=C[C@H](O)[C@H]1C=CS(=O)(=O)C1	306881195	572788016	/nfs/dbraw/zinc/78/80/16/572788016.db2.gz	LRUFZVMPMRMWRX-BQBZGAKWSA-N	0	0	174.221	0.092	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)O[C@@H](C)C1	307752091	572786592	/nfs/dbraw/zinc/78/65/92/572786592.db2.gz	QHOAGIHORIQCBE-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
CC(C)N(CCC#N)[C@H]1C[C@H]1CO	308130980	572786616	/nfs/dbraw/zinc/78/66/16/572786616.db2.gz	AWXWVQPXMHFJOQ-UWVGGRQHSA-N	0	0	182.267	0.991	10	30		ACEERN
C=C(C)[C@@H](O)[C@H]1CN(C)CCO1	306885377	572786704	/nfs/dbraw/zinc/78/67/04/572786704.db2.gz	RHDDKAZNCCTKQP-RKDXNWHRSA-N	0	0	171.240	0.254	10	30		ACEERN
C=C[C@@H](O)[C@@H](CO)Cc1cncn1C	238531263	572786735	/nfs/dbraw/zinc/78/67/35/572786735.db2.gz	JEQROUKUJOXLCM-PSASIEDQSA-N	0	0	196.250	0.118	10	30		ACEERN
C#CC[C@H]1C[C@@H]2C[C@H]1[C@H](O)[C@@H]2O	307759005	572786743	/nfs/dbraw/zinc/78/67/43/572786743.db2.gz	QKHFWPGGPHZOMJ-CHHOWFRJSA-N	0	0	166.220	0.388	10	30		ACEERN
C=C(C)CON[C@H]1CCOC1	307707567	572786784	/nfs/dbraw/zinc/78/67/84/572786784.db2.gz	ZOODORFKMCUHOQ-QMMMGPOBSA-N	0	0	157.213	0.873	10	30		ACEERN
C=C(C)CONC#N	306846420	572786848	/nfs/dbraw/zinc/78/68/48/572786848.db2.gz	IIKRADPFGSOMCC-UHFFFAOYSA-N	0	0	112.132	0.565	10	30		ACEERN
C=C[C@@]1(O)CCS(=O)(=O)[C@H]1C	306886867	572786892	/nfs/dbraw/zinc/78/68/92/572786892.db2.gz	TWVDXATWDMHBKD-NKWVEPMBSA-N	0	0	176.237	0.111	10	30		ACEERN
C#CCS(=O)(=O)N[C@H](C)CC	307728068	572786921	/nfs/dbraw/zinc/78/69/21/572786921.db2.gz	GLLLTXIFSNJVFK-SSDOTTSWSA-N	0	0	175.253	0.338	10	30		ACEERN
CCC[C@@H](O)C#CCO	196547584	572786925	/nfs/dbraw/zinc/78/69/25/572786925.db2.gz	WKLSEUJXOQXFGE-SSDOTTSWSA-N	0	0	128.171	0.143	10	30		ACEERN
COC(=O)[C@H](N)C#C[Si](C)(C)C	306898556	572786930	/nfs/dbraw/zinc/78/69/30/572786930.db2.gz	XNNIUVLRGKXEEZ-SSDOTTSWSA-N	0	0	185.299	0.368	10	30		ACEERN
C#CCCOc1ccc(C#N)nn1	306897132	572786958	/nfs/dbraw/zinc/78/69/58/572786958.db2.gz	SBJVAKRPRIGMNL-UHFFFAOYSA-N	0	0	173.175	0.750	10	30		ACEERN
C#Cc1sc(N)nc1C(=O)OCC	141584640	572786964	/nfs/dbraw/zinc/78/69/64/572786964.db2.gz	YODTYONCXSASLL-UHFFFAOYSA-N	0	0	196.231	0.883	10	30		ACEERN
C#CCCNOC(C)C	306850637	572787028	/nfs/dbraw/zinc/78/70/28/572787028.db2.gz	PPTYGQBAGVOKMZ-UHFFFAOYSA-N	0	0	127.187	0.939	10	30		ACEERN
O=C(CS)NCCCCCCO	236493051	572787086	/nfs/dbraw/zinc/78/70/86/572787086.db2.gz	FOBJWCKPOUTGHE-UHFFFAOYSA-N	0	0	191.296	0.585	10	30		ACEERN
N#CCNCCCCCCO	236494752	572787069	/nfs/dbraw/zinc/78/70/69/572787069.db2.gz	HPBJXOQCZLHPFJ-UHFFFAOYSA-N	0	0	156.229	0.652	10	30		ACEERN
C=C[C@@H](O)[C@@H]1C[C@@H]2OCCC[C@@H]2O1	307761526	572787212	/nfs/dbraw/zinc/78/72/12/572787212.db2.gz	ZQXDZYHEUCJWPP-KATARQTJSA-N	0	0	184.235	0.870	10	30		ACEERN
C/C=C\C(=O)N(C)O	198533119	572787213	/nfs/dbraw/zinc/78/72/13/572787213.db2.gz	VIJUKAXHJHWIBI-ARJAWSKDSA-N	0	0	115.132	0.410	10	30		ACEERN
C=C[C@H](O)[C@@H](CO)Cc1cncn1C	238531242	572787214	/nfs/dbraw/zinc/78/72/14/572787214.db2.gz	JEQROUKUJOXLCM-SCZZXKLOSA-N	0	0	196.250	0.118	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)c1cn[nH]n1	306852437	572787222	/nfs/dbraw/zinc/78/72/22/572787222.db2.gz	RXOOESRDZMNFMG-SECBINFHSA-N	0	0	192.222	0.336	10	30		ACEERN
N#C[C@@H](CNCCCO)C(F)(F)F	236493261	572787233	/nfs/dbraw/zinc/78/72/33/572787233.db2.gz	PNMXIDUPFNXGAO-LURJTMIESA-N	0	0	196.172	0.660	10	30		ACEERN
C#C[C@@H](O)[C@@]1(OCC)CCOC1	306874519	572787235	/nfs/dbraw/zinc/78/72/35/572787235.db2.gz	ALTHMERDNASFNZ-RKDXNWHRSA-N	0	0	170.208	0.176	10	30		ACEERN
C=CC(C)(C)CN1CC(=O)NC(=O)C1	306806762	572787263	/nfs/dbraw/zinc/78/72/63/572787263.db2.gz	KVHFLWPUNXEXNT-UHFFFAOYSA-N	0	0	196.250	0.157	10	30		ACEERN
O=C(CCS)NCCCCO	236491816	572787284	/nfs/dbraw/zinc/78/72/84/572787284.db2.gz	SPSPOHFJZZLNCM-UHFFFAOYSA-N	0	0	177.269	0.195	10	30		ACEERN
C[C@@H]1O[C@H]1[C@@H](C)[C@@H](O)[C@H](C)CO	308130895	572787326	/nfs/dbraw/zinc/78/73/26/572787326.db2.gz	XHWKBKDQQJZEOO-QVWMKHDWSA-N	0	0	174.240	0.399	10	30		ACEERN
N#CN=CCl	307763130	572787334	/nfs/dbraw/zinc/78/73/34/572787334.db2.gz	HORKOKAIHCRRIY-UHFFFAOYSA-N	0	0	88.497	0.735	10	30		ACEERN
Cc1ncnc(NCC#CCO)c1F	307703068	572787348	/nfs/dbraw/zinc/78/73/48/572787348.db2.gz	VDUFIFIMHVBJBX-UHFFFAOYSA-N	0	0	195.197	0.332	10	30		ACEERN
C#CCONC[C@@H]1CCCO1	307731291	572787435	/nfs/dbraw/zinc/78/74/35/572787435.db2.gz	MTPRHRLTVCVPAO-QMMMGPOBSA-N	0	0	155.197	0.320	10	30		ACEERN
C#CCCC(=O)NCC1(O)CCC1	236486630	572787461	/nfs/dbraw/zinc/78/74/61/572787461.db2.gz	VMWWNQUNSVJFHU-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
CC(C)N(CCC#N)[C@@H]1C[C@H]1CO	308130981	572787485	/nfs/dbraw/zinc/78/74/85/572787485.db2.gz	AWXWVQPXMHFJOQ-VHSXEESVSA-N	0	0	182.267	0.991	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@@H]1[C@H](O)C=C	307700793	572787541	/nfs/dbraw/zinc/78/75/41/572787541.db2.gz	MHYUIOJLSLWDAN-HRDYMLBCSA-N	0	0	182.219	0.687	10	30		ACEERN
C#CCCCNC(=O)NOC	307727751	572787575	/nfs/dbraw/zinc/78/75/75/572787575.db2.gz	FZMSRPRDHBDSEV-UHFFFAOYSA-N	0	0	156.185	0.260	10	30		ACEERN
O=CCC=NO	307763908	572787606	/nfs/dbraw/zinc/78/76/06/572787606.db2.gz	KIHYHXFRUFAUQP-WZNPJAPVSA-N	0	0	87.078	0.518	10	30		ACEERN
OCCCC=NO	307765422	572787784	/nfs/dbraw/zinc/78/77/84/572787784.db2.gz	AQYBVZUOCIRRQV-UHFFFAOYSA-N	0	0	103.121	0.219	10	30		ACEERN
C[C@@H]([C@@H](O)[C@H](C)CO)[C@H]1O[C@@H]1C	308130894	572787812	/nfs/dbraw/zinc/78/78/12/572787812.db2.gz	XHWKBKDQQJZEOO-QKCLAQEOSA-N	0	0	174.240	0.399	10	30		ACEERN
CC(C)N(CCC#N)[C@H]1C[C@@H]1CO	308130982	572787915	/nfs/dbraw/zinc/78/79/15/572787915.db2.gz	AWXWVQPXMHFJOQ-ZJUUUORDSA-N	0	0	182.267	0.991	10	30		ACEERN
C=C[C@@H](CO)[C@@H]1CO1	307748757	572787933	/nfs/dbraw/zinc/78/79/33/572787933.db2.gz	DAMFRELFYNBNSU-WDSKDSINSA-N	0	0	114.144	0.180	10	30		ACEERN
C#C[C@@]12[C@H]3[C@@H]1[C@@H]1C[C@H](O)[C@@H]3[C@H]3[C@@H]1[C@H]32	306854807	572788136	/nfs/dbraw/zinc/78/81/36/572788136.db2.gz	AXVSYCHHLQJUEU-NIKVEEOSSA-N	0	0	172.227	0.738	10	30		ACEERN
C=CCCO[C@@H](CO)[C@@H](O)C=C	308131069	572788137	/nfs/dbraw/zinc/78/81/37/572788137.db2.gz	XNXFHENJMKPDFY-IUCAKERBSA-N	0	0	172.224	0.487	10	30		ACEERN
C=C(C)[C@@H](O)Cn1cccn1	306832970	572788145	/nfs/dbraw/zinc/78/81/45/572788145.db2.gz	PBWRBZOIGCPURA-QMMMGPOBSA-N	0	0	152.197	0.820	10	30		ACEERN
C=C1[C@H](O)C[C@@H]2OC(=O)[C@H](C)[C@]12C	307743848	572788168	/nfs/dbraw/zinc/78/81/68/572788168.db2.gz	NEPXRTVSAMVHCD-ODHVRURNSA-N	0	0	182.219	0.875	10	30		ACEERN
C=C[C@]1(O)CCS(=O)(=O)[C@H]1C	306886866	572788192	/nfs/dbraw/zinc/78/81/92/572788192.db2.gz	TWVDXATWDMHBKD-BQBZGAKWSA-N	0	0	176.237	0.111	10	30		ACEERN
N#C[C@H](OCCCO)[C@@H]1CCCO1	236496827	572788203	/nfs/dbraw/zinc/78/82/03/572788203.db2.gz	GMWIFOZLWCOYFE-IUCAKERBSA-N	0	0	185.223	0.457	10	30		ACEERN
CC#CCCN1C(=O)[C@H]2CC[C@@H]2C1=O	306832209	572788268	/nfs/dbraw/zinc/78/82/68/572788268.db2.gz	LTTSWIBCTOBVNR-IUCAKERBSA-N	0	0	191.230	0.795	10	30		ACEERN
CO[C@@H]1COCCC1=NO	393536627	572788273	/nfs/dbraw/zinc/78/82/73/572788273.db2.gz	RVGPSJFXDAZLOL-ZCFIWIBFSA-N	0	0	145.158	0.252	10	30		ACEERN
C#CC[C@@H](N)c1nnc(C)o1	306803131	572788293	/nfs/dbraw/zinc/78/82/93/572788293.db2.gz	VIVYIHDXMXVYQF-ZCFIWIBFSA-N	0	0	151.169	0.401	10	30		ACEERN
C=C[C@H]1O[C@H]1C[C@H]1OCCC[C@@H]1O	307744534	572788304	/nfs/dbraw/zinc/78/83/04/572788304.db2.gz	PBDABQWKWRBRNY-JLIMGVALSA-N	0	0	184.235	0.870	10	30		ACEERN
C=CCCO[C@H](CO)[C@H](O)C=C	308131070	572788335	/nfs/dbraw/zinc/78/83/35/572788335.db2.gz	XNXFHENJMKPDFY-RKDXNWHRSA-N	0	0	172.224	0.487	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cn[nH]c1	308131336	572788356	/nfs/dbraw/zinc/78/83/56/572788356.db2.gz	BAPJHGFRFSYTCW-ZCFIWIBFSA-N	0	0	179.179	0.869	10	30		ACEERN
N#C[C@H](OCCCO)[C@H]1CCOC1	236496871	572788947	/nfs/dbraw/zinc/78/89/47/572788947.db2.gz	PNDWWFMHZQMXIT-IUCAKERBSA-N	0	0	185.223	0.314	10	30		ACEERN
C=CCN(CCO)C(=O)C(F)F	236502218	572788393	/nfs/dbraw/zinc/78/83/93/572788393.db2.gz	JLSVHUFDPWGXKB-UHFFFAOYSA-N	0	0	179.166	0.258	10	30		ACEERN
C#CCN[S@](=O)C(C)C	306838652	572788403	/nfs/dbraw/zinc/78/84/03/572788403.db2.gz	XPQAYZANQPDSDA-SECBINFHSA-N	0	0	145.227	0.281	10	30		ACEERN
C#CC(=O)N1CCCCCO1	307759186	572788448	/nfs/dbraw/zinc/78/84/48/572788448.db2.gz	QSKRJACVOUHTJT-UHFFFAOYSA-N	0	0	153.181	0.564	10	30		ACEERN
C#CC[C@H](O[C@H]1CCCCO1)C(N)=O	238551648	572789608	/nfs/dbraw/zinc/78/96/08/572789608.db2.gz	WPXXZIKDBVMQLU-IUCAKERBSA-N	0	0	197.234	0.407	10	30		ACEERN
C=CCCO[C@@H](CO)[C@H](O)C=C	308131067	572788496	/nfs/dbraw/zinc/78/84/96/572788496.db2.gz	XNXFHENJMKPDFY-BDAKNGLRSA-N	0	0	172.224	0.487	10	30		ACEERN
N#C[C@@]1(OCCCO)CCCOCC1	236500853	572788528	/nfs/dbraw/zinc/78/85/28/572788528.db2.gz	BXKVLTABGNBRSU-SNVBAGLBSA-N	0	0	199.250	0.848	10	30		ACEERN
C=C[C@@H]1[C@H]2O[C@H]2[C@H](C=C)[C@@H]1O	306802107	572788530	/nfs/dbraw/zinc/78/85/30/572788530.db2.gz	SVXFNDQZKXVFQJ-MGYJEQJYSA-N	0	0	152.193	0.733	10	30		ACEERN
C#CCC(=O)N(CCO)C1CCC1	236496880	572788576	/nfs/dbraw/zinc/78/85/76/572788576.db2.gz	ORLHUHQSEYEQIZ-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
N#C[C@H](OCCCO)C1CC1	236496774	572788601	/nfs/dbraw/zinc/78/86/01/572788601.db2.gz	HSDCFHUWMOVULP-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@H](OCCCO)[C@H]1CCCO1	236496853	572788627	/nfs/dbraw/zinc/78/86/27/572788627.db2.gz	GMWIFOZLWCOYFE-BDAKNGLRSA-N	0	0	185.223	0.457	10	30		ACEERN
CC#C[C@@H](O)[C@@H](O)Cc1ccco1	307734184	572788641	/nfs/dbraw/zinc/78/86/41/572788641.db2.gz	OTJUYPZXSAKFTK-ZJUUUORDSA-N	0	0	180.203	0.567	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@@H]2CCC(=O)N2C1	307723151	572788716	/nfs/dbraw/zinc/78/87/16/572788716.db2.gz	UCCYIFPJJHLJKL-VGMNWLOBSA-N	0	0	181.235	0.544	10	30		ACEERN
N#C[C@H](OCCCO)C1CCOCC1	236496821	572791080	/nfs/dbraw/zinc/79/10/80/572791080.db2.gz	NFYGCAYJFWUYGU-JTQLQIEISA-N	0	0	199.250	0.704	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)CC[C@H]1C	306859777	572788790	/nfs/dbraw/zinc/78/87/90/572788790.db2.gz	FGGHXEZPYIDTAW-IWSPIJDZSA-N	0	0	199.250	0.471	10	30		ACEERN
C=CCCO[C@H](CO)[C@@H](O)C=C	308131068	572788850	/nfs/dbraw/zinc/78/88/50/572788850.db2.gz	XNXFHENJMKPDFY-DTWKUNHWSA-N	0	0	172.224	0.487	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@@H](O)CC	306819014	572788871	/nfs/dbraw/zinc/78/88/71/572788871.db2.gz	FNQSDOMAXLZUEM-YUMQZZPRSA-N	0	0	169.224	0.285	10	30		ACEERN
C=CC[C@H](O)[C@H]1C[C@H]2OC(=O)C[C@H]2O1	306863612	572788914	/nfs/dbraw/zinc/78/89/14/572788914.db2.gz	KGKBLIAATHJGTO-JQCXWYLXSA-N	0	0	198.218	0.396	10	30		ACEERN
C=CCN(CCO)C(=O)CCS	236502526	572788958	/nfs/dbraw/zinc/78/89/58/572788958.db2.gz	DBYJJXCVQXHFPF-UHFFFAOYSA-N	0	0	189.280	0.313	10	30		ACEERN
O=C[C@H]1CCC(=O)S1	141636695	572788966	/nfs/dbraw/zinc/78/89/66/572788966.db2.gz	JEDWBKGWPGNKIN-SCSAIBSYSA-N	0	0	130.168	0.608	10	30		ACEERN
N#C[C@@H](OCCCO)[C@@H]1CCCOC1	236498892	572788972	/nfs/dbraw/zinc/78/89/72/572788972.db2.gz	VBYCVBJFPKLPEQ-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
C#CC[C@H](O[C@@H]1CCCCO1)C(N)=O	238551634	572789074	/nfs/dbraw/zinc/78/90/74/572789074.db2.gz	WPXXZIKDBVMQLU-DTWKUNHWSA-N	0	0	197.234	0.407	10	30		ACEERN
C=C[C@H](NN)c1cncnc1C	306863015	572789096	/nfs/dbraw/zinc/78/90/96/572789096.db2.gz	IAEDHGJXAWFVAD-QMMMGPOBSA-N	0	0	164.212	0.475	10	30		ACEERN
[NH3+]CCC#CC#CCCCCC(=O)[O-]	238550900	572789101	/nfs/dbraw/zinc/78/91/01/572789101.db2.gz	UXOSQOBQEASFSJ-UHFFFAOYSA-N	0	0	193.246	0.987	10	30		ACEERN
N#C[C@@H](OCCCO)[C@@H]1CCOC1	236498900	572789154	/nfs/dbraw/zinc/78/91/54/572789154.db2.gz	PNDWWFMHZQMXIT-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
C#CC[C@@H](O)c1nccn1CC	306848416	572789156	/nfs/dbraw/zinc/78/91/56/572789156.db2.gz	MMVMXLAPPFSDGE-MRVPVSSYSA-N	0	0	164.208	0.960	10	30		ACEERN
C#CCN(C)C(=O)C(C)(F)F	307725261	572789177	/nfs/dbraw/zinc/78/91/77/572789177.db2.gz	ATMNWVIMMHBCIJ-UHFFFAOYSA-N	0	0	161.151	0.733	10	30		ACEERN
C[C@@H](O)CC=NO	307767625	572789230	/nfs/dbraw/zinc/78/92/30/572789230.db2.gz	HFPWPFKPPIQWFQ-SCSAIBSYSA-N	0	0	103.121	0.217	10	30		ACEERN
CC#CC[C@H]1OCCC[C@@H]1O	307708148	572789269	/nfs/dbraw/zinc/78/92/69/572789269.db2.gz	IJOHATGACPHACV-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C[C@H](O)CC=NO	307767623	572789279	/nfs/dbraw/zinc/78/92/79/572789279.db2.gz	HFPWPFKPPIQWFQ-BYPYZUCNSA-N	0	0	103.121	0.217	10	30		ACEERN
C#CCCC(=O)N(CCO)C1CCC1	236496935	572789283	/nfs/dbraw/zinc/78/92/83/572789283.db2.gz	WCGFVUTWRHQDGJ-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCC(=O)N1CCCC[C@H]1CCO	236498401	572789294	/nfs/dbraw/zinc/78/92/94/572789294.db2.gz	RCRUQNAEKGJGSH-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
COCCC(COC)=NO	307770486	572789330	/nfs/dbraw/zinc/78/93/30/572789330.db2.gz	BNAYVIIOFPNBDO-UHFFFAOYSA-N	0	0	147.174	0.500	10	30		ACEERN
CO[C@H]1COCCC1=NO	393536624	572789331	/nfs/dbraw/zinc/78/93/31/572789331.db2.gz	RVGPSJFXDAZLOL-LURJTMIESA-N	0	0	145.158	0.252	10	30		ACEERN
N#C[C@]1(OCCCO)CCOC1	236498333	572789372	/nfs/dbraw/zinc/78/93/72/572789372.db2.gz	BBNTTXVYTOYLCR-MRVPVSSYSA-N	0	0	171.196	0.068	10	30		ACEERN
C#CCONCc1cnco1	307733128	572789400	/nfs/dbraw/zinc/78/94/00/572789400.db2.gz	RDNMTECINJVREA-UHFFFAOYSA-N	0	0	152.153	0.329	10	30		ACEERN
N#C[C@@]1(OCCCO)CCCOC1	236500840	572789429	/nfs/dbraw/zinc/78/94/29/572789429.db2.gz	VVGCSZNDQUYSCO-VIFPVBQESA-N	0	0	185.223	0.458	10	30		ACEERN
O=C1C=C(NCCCCO)CC1	236495863	572789495	/nfs/dbraw/zinc/78/94/95/572789495.db2.gz	KEXMEGTUNQMFHK-UHFFFAOYSA-N	0	0	169.224	0.595	10	30		ACEERN
N#C[C@]1(OCCCO)CCCOCC1	236498275	572789510	/nfs/dbraw/zinc/78/95/10/572789510.db2.gz	BXKVLTABGNBRSU-JTQLQIEISA-N	0	0	199.250	0.848	10	30		ACEERN
N#Cc1ccc(F)cc1C[NH2+]CCO	236503026	572789575	/nfs/dbraw/zinc/78/95/75/572789575.db2.gz	INSGHNYLSWNPAA-UHFFFAOYSA-N	0	0	194.209	0.779	10	30		ACEERN
C#CCCC[C@@H](O)CCCO	236495369	572789584	/nfs/dbraw/zinc/78/95/84/572789584.db2.gz	XOTFTACIGHQZME-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
N/C(=N\O)C(=O)CCc1ccccc1	238543142	572789649	/nfs/dbraw/zinc/78/96/49/572789649.db2.gz	ADNCQVFJHSMOPM-UHFFFAOYSA-N	0	0	192.218	0.935	10	30		ACEERN
CC=NNC(=S)NC	307767113	572789692	/nfs/dbraw/zinc/78/96/92/572789692.db2.gz	FXAHBMKTFOALBC-UHFFFAOYSA-N	0	0	131.204	0.086	10	30		ACEERN
C=C1CO[C@H](C)[C@@H]1O	306833045	572789734	/nfs/dbraw/zinc/78/97/34/572789734.db2.gz	PHXFXCNEJKGEFN-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H](C)C1CC1	308131781	572789922	/nfs/dbraw/zinc/78/99/22/572789922.db2.gz	BJLZOJNPRXPALL-APPZFPTMSA-N	0	0	183.251	0.696	10	30		ACEERN
O=C(CC1(CS)CC1)NCCO	236497236	572789961	/nfs/dbraw/zinc/78/99/61/572789961.db2.gz	SUQJMZDZUSXQNP-UHFFFAOYSA-N	0	0	189.280	0.195	10	30		ACEERN
CC/C=N\[C@@H](C)CO	307768877	572790122	/nfs/dbraw/zinc/79/01/22/572790122.db2.gz	AAJHWMPHZDNRRF-BBEKVSQQSA-N	0	0	115.176	0.848	10	30		ACEERN
N#C[C@@]1(OCCCO)CCSC1	236500907	572790157	/nfs/dbraw/zinc/79/01/57/572790157.db2.gz	ULQSFSMTVQCALF-QMMMGPOBSA-N	0	0	187.264	0.785	10	30		ACEERN
CC=C(C(C)=O)C(C)=O	141609648	572790160	/nfs/dbraw/zinc/79/01/60/572790160.db2.gz	JJCJCPMTPINAAQ-UHFFFAOYSA-N	0	0	126.155	0.967	10	30		ACEERN
C=C(C)C(=O)N/C=C/C(=O)N(C)C	306805834	572790175	/nfs/dbraw/zinc/79/01/75/572790175.db2.gz	AUTBVKFJBTZMLS-AATRIKPKSA-N	0	0	182.223	0.281	10	30		ACEERN
N#C[C@@H](OCCCO)C1CCOCC1	236498871	572791366	/nfs/dbraw/zinc/79/13/66/572791366.db2.gz	NFYGCAYJFWUYGU-SNVBAGLBSA-N	0	0	199.250	0.704	10	30		ACEERN
N#C[C@H](OCCCO)[C@H]1CCCOC1	236496863	572790381	/nfs/dbraw/zinc/79/03/81/572790381.db2.gz	VBYCVBJFPKLPEQ-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
N#C[C@@]1(OCCCO)CCOC1	236500894	572790415	/nfs/dbraw/zinc/79/04/15/572790415.db2.gz	BBNTTXVYTOYLCR-QMMMGPOBSA-N	0	0	171.196	0.068	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@H](C)C1CC1	308131782	572790424	/nfs/dbraw/zinc/79/04/24/572790424.db2.gz	BJLZOJNPRXPALL-CBAPKCEASA-N	0	0	183.251	0.696	10	30		ACEERN
C(CO[C@H]1CCOC1)C[C@@H]1CO1	308131587	572790446	/nfs/dbraw/zinc/79/04/46/572790446.db2.gz	XXAKTDSGCMKFLT-BDAKNGLRSA-N	0	0	172.224	0.971	10	30		ACEERN
N#C[C@@H](OCCCO)[C@H]1CCCO1	236498906	572790502	/nfs/dbraw/zinc/79/05/02/572790502.db2.gz	GMWIFOZLWCOYFE-RKDXNWHRSA-N	0	0	185.223	0.457	10	30		ACEERN
C=C[C@@H]1C(=O)O[C@H](CO)[C@H]1C=C	306880827	572790512	/nfs/dbraw/zinc/79/05/12/572790512.db2.gz	KZXSQHJZNYMMLQ-BIIVOSGPSA-N	0	0	168.192	0.509	10	30		ACEERN
N#C[C@@H](OCCCO)[C@@H]1CCCO1	236498881	572790713	/nfs/dbraw/zinc/79/07/13/572790713.db2.gz	GMWIFOZLWCOYFE-DTWKUNHWSA-N	0	0	185.223	0.457	10	30		ACEERN
C#CCC(=O)N(CCO)C1CCCC1	236502482	572791420	/nfs/dbraw/zinc/79/14/20/572791420.db2.gz	FMISCTDVDWGIIQ-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
C#C[C@H](O)[C@@]1(OCC)CCOC1	306874514	572790849	/nfs/dbraw/zinc/79/08/49/572790849.db2.gz	ALTHMERDNASFNZ-DTWKUNHWSA-N	0	0	170.208	0.176	10	30		ACEERN
N#C[C@H](OCCCO)[C@@H]1CCOC1	236496847	572790874	/nfs/dbraw/zinc/79/08/74/572790874.db2.gz	PNDWWFMHZQMXIT-BDAKNGLRSA-N	0	0	185.223	0.314	10	30		ACEERN
ON=CCl	307768172	572790892	/nfs/dbraw/zinc/79/08/92/572790892.db2.gz	TXBYOQDATFBPDS-UHFFFAOYSA-N	0	0	79.486	0.643	10	30		ACEERN
N#C[C@@H](OCCCO)C1CC1	236498836	572790899	/nfs/dbraw/zinc/79/08/99/572790899.db2.gz	HSDCFHUWMOVULP-MRVPVSSYSA-N	0	0	155.197	0.688	10	30		ACEERN
C#CCC(=O)N1CCCCN1	306854713	572790816	/nfs/dbraw/zinc/79/08/16/572790816.db2.gz	VNQINNJTIXONJO-UHFFFAOYSA-N	0	0	152.197	0.137	10	30		ACEERN
N#C[C@H](OCCCO)[C@@H]1CCCOC1	236496836	572790990	/nfs/dbraw/zinc/79/09/90/572790990.db2.gz	VBYCVBJFPKLPEQ-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
CCC(C)=NC(=O)NC(N)=O	307768861	572791046	/nfs/dbraw/zinc/79/10/46/572791046.db2.gz	DFNKSVVLYLCKRQ-UHFFFAOYSA-N	0	0	157.173	0.646	10	30		ACEERN
N#C[C@]1(OCCCO)CCCOC1	236498266	572791075	/nfs/dbraw/zinc/79/10/75/572791075.db2.gz	VVGCSZNDQUYSCO-SECBINFHSA-N	0	0	185.223	0.458	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H]1CCCO	236496404	572791138	/nfs/dbraw/zinc/79/11/38/572791138.db2.gz	LVQRJBDVPOZBKK-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
C=CCN1CC[C@H]2CCOC(=O)[C@@H]21	307753873	572791192	/nfs/dbraw/zinc/79/11/92/572791192.db2.gz	XMRXGPQTGJESSZ-DTWKUNHWSA-N	0	0	181.235	0.810	10	30		ACEERN
C(CO[C@@H]1CCOC1)C[C@@H]1CO1	308131593	572791209	/nfs/dbraw/zinc/79/12/09/572791209.db2.gz	XXAKTDSGCMKFLT-RKDXNWHRSA-N	0	0	172.224	0.971	10	30		ACEERN
C#CCC(=O)N(CC=C)CCO	236502360	572791213	/nfs/dbraw/zinc/79/12/13/572791213.db2.gz	DRXLCRMVPSYTJD-UHFFFAOYSA-N	0	0	167.208	0.017	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H]1CN(C)CCO1	306885374	572791237	/nfs/dbraw/zinc/79/12/37/572791237.db2.gz	RHDDKAZNCCTKQP-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
C#C[C@H](O)[C@@]1(C)C[C@@H]1F	306889461	572791381	/nfs/dbraw/zinc/79/13/81/572791381.db2.gz	TWTOUGBUWQZXSM-ACZMJKKPSA-N	0	0	128.146	0.729	10	30		ACEERN
C#CCC(=O)NC[C@H]1CCC[C@@H]1CO	236499431	572791501	/nfs/dbraw/zinc/79/15/01/572791501.db2.gz	MJIUKARURGNJQQ-NXEZZACHSA-N	0	0	195.262	0.535	10	30		ACEERN
C[C@]1(O)CCC=C1[C@](C)(O)C#CCO	307711846	572791857	/nfs/dbraw/zinc/79/18/57/572791857.db2.gz	VJVJQDXXXDQVQJ-WDEREUQCSA-N	0	0	196.246	0.204	10	30		ACEERN
N#C[C@@H](OCCCO)[C@H]1CCOC1	236498917	572791758	/nfs/dbraw/zinc/79/17/58/572791758.db2.gz	PNDWWFMHZQMXIT-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
CCCC(=O)/C(C(=O)OC)=C(/C)N	308128090	572791767	/nfs/dbraw/zinc/79/17/67/572791767.db2.gz	AIMJGAYCNKYHIP-SOFGYWHQSA-N	0	0	185.223	0.761	10	30		ACEERN
N#C[C@@H](OCCCO)[C@H]1CCCOC1	236498911	572791779	/nfs/dbraw/zinc/79/17/79/572791779.db2.gz	VBYCVBJFPKLPEQ-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
O=CCC1(C[N+](=O)[O-])CCOCC1	308128185	572791809	/nfs/dbraw/zinc/79/18/09/572791809.db2.gz	AONKZIPELMMQGM-UHFFFAOYSA-N	0	0	187.195	0.649	10	30		ACEERN
C#CC[C@@H](C(=O)OCC=C)[C@H](C)O	308127982	572791836	/nfs/dbraw/zinc/79/18/36/572791836.db2.gz	DADAGUJGRBJARJ-DTWKUNHWSA-N	0	0	182.219	0.736	10	30		ACEERN
C=CCOC(=O)C1CN(C(C)=O)C1	308131788	572791838	/nfs/dbraw/zinc/79/18/38/572791838.db2.gz	BJSCRPFDBYDSDN-UHFFFAOYSA-N	0	0	183.207	0.194	10	30		ACEERN
C#CCOC(=O)C1=COCCC1	307702379	572791853	/nfs/dbraw/zinc/79/18/53/572791853.db2.gz	PFWUWIRKTGMFPJ-UHFFFAOYSA-N	0	0	166.176	0.857	10	30		ACEERN
C(CO[C@H]1CCOC1)C[C@H]1CO1	308131591	572791959	/nfs/dbraw/zinc/79/19/59/572791959.db2.gz	XXAKTDSGCMKFLT-IUCAKERBSA-N	0	0	172.224	0.971	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](CCO)C1	236510996	572792067	/nfs/dbraw/zinc/79/20/67/572792067.db2.gz	GZLIHPLMAGESJR-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
CC[C@H](O)C(=O)N(C)CCC#N	307940594	572792113	/nfs/dbraw/zinc/79/21/13/572792113.db2.gz	BPYBVURWZLSMJM-ZETCQYMHSA-N	0	0	170.212	0.129	10	30		ACEERN
C#CCCC(=O)N1CCCC[C@H]1CO	236506233	572792116	/nfs/dbraw/zinc/79/21/16/572792116.db2.gz	OZFKMPGSSJYMNW-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
C(CO[C@@H]1CCOC1)C[C@H]1CO1	308131589	572792138	/nfs/dbraw/zinc/79/21/38/572792138.db2.gz	XXAKTDSGCMKFLT-DTWKUNHWSA-N	0	0	172.224	0.971	10	30		ACEERN
C#C[C@H](C)N(C)Cc1ncccn1	307754851	572792172	/nfs/dbraw/zinc/79/21/72/572792172.db2.gz	BMQVNNSKEDRQGN-VIFPVBQESA-N	0	0	175.235	0.930	10	30		ACEERN
C=C(C)CN[S@@](=O)CC	306826771	572793160	/nfs/dbraw/zinc/79/31/60/572793160.db2.gz	FZMJUECHPQMLIX-VIFPVBQESA-N	0	0	147.243	0.836	10	30		ACEERN
C#CCC(=O)N1CCCC[C@@H]1CCO	236504799	572792304	/nfs/dbraw/zinc/79/23/04/572792304.db2.gz	RCRUQNAEKGJGSH-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
O=CCCC(=O)NCC(F)F	307933607	572792320	/nfs/dbraw/zinc/79/23/20/572792320.db2.gz	WQKUDKKZPHFNRA-UHFFFAOYSA-N	0	0	165.139	0.347	10	30		ACEERN
CCCc1nc(C#N)c(N)n1C	117867552	572793162	/nfs/dbraw/zinc/79/31/62/572793162.db2.gz	IFSIZCDNERWJOF-UHFFFAOYSA-N	0	0	164.212	0.826	10	30		ACEERN
C#CCCN(C)OC	306808234	572792373	/nfs/dbraw/zinc/79/23/73/572792373.db2.gz	OJXYSHPXMWKRMU-UHFFFAOYSA-N	0	0	113.160	0.503	10	30		ACEERN
C=CCCC(=O)O[C@@H](C)C(N)=O	307940626	572792443	/nfs/dbraw/zinc/79/24/43/572792443.db2.gz	BSQTXXQLSXBLAD-LURJTMIESA-N	0	0	171.196	0.370	10	30		ACEERN
ON=Cc1cnc2cnccn12	307934360	572792501	/nfs/dbraw/zinc/79/25/01/572792501.db2.gz	GBPFMHVDWRHAJD-UHFFFAOYSA-N	0	0	162.152	0.537	10	30		ACEERN
N#C[C@@H](OCCO)[C@@H]1CCCOC1	236508372	572792514	/nfs/dbraw/zinc/79/25/14/572792514.db2.gz	PSRDJZOUFOZKIY-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
N#C[C@@H](OCCO)c1nccs1	236509070	572792570	/nfs/dbraw/zinc/79/25/70/572792570.db2.gz	ADRPGBJIHQGKRO-ZCFIWIBFSA-N	0	0	184.220	0.717	10	30		ACEERN
N#C[C@@H](OCCO)[C@@H]1CCCO1	236508363	572792612	/nfs/dbraw/zinc/79/26/12/572792612.db2.gz	JHWGXRLOYYVSQN-JGVFFNPUSA-N	0	0	171.196	0.066	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1=COCCO1	307742383	572793717	/nfs/dbraw/zinc/79/37/17/572793717.db2.gz	KLDIUHOEJCAKSQ-SSDOTTSWSA-N	0	0	182.175	0.440	10	30		ACEERN
C=CCCC(=O)O[C@H](C)C(N)=O	307940627	572792669	/nfs/dbraw/zinc/79/26/69/572792669.db2.gz	BSQTXXQLSXBLAD-ZCFIWIBFSA-N	0	0	171.196	0.370	10	30		ACEERN
C#CCC(=O)N1CC[C@H](CCO)C1	236510986	572792780	/nfs/dbraw/zinc/79/27/80/572792780.db2.gz	GYYAORZDAKQPLS-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
N#C[C@H](OCCO)c1nccs1	236506895	572793754	/nfs/dbraw/zinc/79/37/54/572793754.db2.gz	ADRPGBJIHQGKRO-LURJTMIESA-N	0	0	184.220	0.717	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1CN(C)CCO1	306885373	572792796	/nfs/dbraw/zinc/79/27/96/572792796.db2.gz	RHDDKAZNCCTKQP-BDAKNGLRSA-N	0	0	171.240	0.254	10	30		ACEERN
N#C[C@H](OCCO)C1CCOCC1	236506188	572792831	/nfs/dbraw/zinc/79/28/31/572792831.db2.gz	BMWCYSMNBFRGEL-VIFPVBQESA-N	0	0	185.223	0.314	10	30		ACEERN
C#C[C@]1(O)C[C@@H](C)O[C@@H]1C	306837771	572792906	/nfs/dbraw/zinc/79/29/06/572792906.db2.gz	VZYDMQWSYLVNKL-PRJMDXOYSA-N	0	0	140.182	0.548	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CN(CC)C1=O	307745237	572793188	/nfs/dbraw/zinc/79/31/88/572793188.db2.gz	RFUHUOXCIWJQNJ-SSDOTTSWSA-N	0	0	182.223	0.845	10	30		ACEERN
CC#CCOC(=O)[C@H](O)CC	307704986	572793223	/nfs/dbraw/zinc/79/32/23/572793223.db2.gz	UOPXBHAMTYVUNN-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
CC#C[C@H](O)[C@@H](O)Cc1ccco1	307734181	572793262	/nfs/dbraw/zinc/79/32/62/572793262.db2.gz	OTJUYPZXSAKFTK-UWVGGRQHSA-N	0	0	180.203	0.567	10	30		ACEERN
C=C(C[NH2+]CCCF)C(=O)[O-]	307934384	572793447	/nfs/dbraw/zinc/79/34/47/572793447.db2.gz	XEPQYMXOOPVOGN-UHFFFAOYSA-N	0	0	161.176	0.576	10	30		ACEERN
C=C(C)CNC(=S)NOCC	307731970	572793486	/nfs/dbraw/zinc/79/34/86/572793486.db2.gz	OHZIYOXTJVBUCG-UHFFFAOYSA-N	0	0	174.269	0.978	10	30		ACEERN
CCOCCn1ncc(C#N)c1N	117963999	572793760	/nfs/dbraw/zinc/79/37/60/572793760.db2.gz	AYEUMYCAFRANKP-UHFFFAOYSA-N	0	0	180.211	0.373	10	30		ACEERN
C#C[C@@H](CC)NC=CC(=O)OC	307934524	572793599	/nfs/dbraw/zinc/79/35/99/572793599.db2.gz	IYPPCGQTDJXJKX-UAPHAKCISA-N	0	0	167.208	0.675	10	30		ACEERN
C=CCC(CC=C)(C(N)=O)C(=O)NC	117882073	572793606	/nfs/dbraw/zinc/79/36/06/572793606.db2.gz	DYXKCPMTASJZMT-UHFFFAOYSA-N	0	0	196.250	0.356	10	30		ACEERN
CC(=O)Nc1ccnc(C#CCO)c1	306863971	572793704	/nfs/dbraw/zinc/79/37/04/572793704.db2.gz	KQLVTPBJAJNGQC-UHFFFAOYSA-N	0	0	190.202	0.384	10	30		ACEERN
C=CCN(C)C(=O)C1COC1	307730254	572793746	/nfs/dbraw/zinc/79/37/46/572793746.db2.gz	KDWJQSFDNLUBEQ-UHFFFAOYSA-N	0	0	155.197	0.277	10	30		ACEERN
C=C[C@@H](CO)Nc1ccnc(C#N)c1	307712582	572794099	/nfs/dbraw/zinc/79/40/99/572794099.db2.gz	XHZMTBLIQVBFKI-QMMMGPOBSA-N	0	0	189.218	0.912	10	30		ACEERN
C#C[C@@H](NC1COC1)[C@H]1CCCO1	307758926	572794110	/nfs/dbraw/zinc/79/41/10/572794110.db2.gz	QFFZKFLGBOAVNX-NXEZZACHSA-N	0	0	181.235	0.156	10	30		ACEERN
[NH3+]CCCC#CC#CCCC(=O)[O-]	238554316	572794795	/nfs/dbraw/zinc/79/47/95/572794795.db2.gz	JPNKWWOQKWVYEO-UHFFFAOYSA-N	0	0	179.219	0.597	10	30		ACEERN
N#C[C@H](OCCO)[C@H]1CCCO1	236506226	572794174	/nfs/dbraw/zinc/79/41/74/572794174.db2.gz	JHWGXRLOYYVSQN-SFYZADRCSA-N	0	0	171.196	0.066	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](CCO)C1	236504216	572794196	/nfs/dbraw/zinc/79/41/96/572794196.db2.gz	DNTGKYHQHGOQQH-JTQLQIEISA-N	0	0	195.262	0.631	10	30		ACEERN
C=C[C@H](O)[C@H]1C[C@@H]2CCC(=O)N2C1	307723149	572794215	/nfs/dbraw/zinc/79/42/15/572794215.db2.gz	UCCYIFPJJHLJKL-CIUDSAMLSA-N	0	0	181.235	0.544	10	30		ACEERN
CC#CC[NH2+]C/C(C)=C\C(=O)[O-]	307936045	572794245	/nfs/dbraw/zinc/79/42/45/572794245.db2.gz	MALOGNCXJSEDDF-VURMDHGXSA-N	0	0	167.208	0.630	10	30		ACEERN
N#C[C@H](OCCO)[C@@H]1CCCO1	236506198	572794308	/nfs/dbraw/zinc/79/43/08/572794308.db2.gz	JHWGXRLOYYVSQN-YUMQZZPRSA-N	0	0	171.196	0.066	10	30		ACEERN
N#CC[C@H](O)Cc1nc(C2CC2)no1	236509576	572794364	/nfs/dbraw/zinc/79/43/64/572794364.db2.gz	CLGISSMILVLXKH-ZETCQYMHSA-N	0	0	193.206	0.764	10	30		ACEERN
CC#CC[C@@H]1OCO[C@H]1CO	307726220	572794580	/nfs/dbraw/zinc/79/45/80/572794580.db2.gz	CATJYNVEJBIMMQ-YUMQZZPRSA-N	0	0	156.181	0.134	10	30		ACEERN
OCCC/N=C\c1ccncc1	307935252	572794413	/nfs/dbraw/zinc/79/44/13/572794413.db2.gz	KQAVZHIACTZHHV-FLIBITNWSA-N	0	0	164.208	0.883	10	30		ACEERN
C#CCCC(=O)N1CCCC[C@@H]1CO	236508722	572794431	/nfs/dbraw/zinc/79/44/31/572794431.db2.gz	OZFKMPGSSJYMNW-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
N#C[C@H](OCCO)[C@H]1CCCOC1	236506234	572794549	/nfs/dbraw/zinc/79/45/49/572794549.db2.gz	PSRDJZOUFOZKIY-IUCAKERBSA-N	0	0	185.223	0.314	10	30		ACEERN
C#CCON1C(=O)[C@H]2CCC[C@@H]2C1=O	306883402	572794695	/nfs/dbraw/zinc/79/46/95/572794695.db2.gz	KCFVTCXFQHRINA-YUMQZZPRSA-N	0	0	193.202	0.336	10	30		ACEERN
C=CCO[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1	307738070	572794804	/nfs/dbraw/zinc/79/48/04/572794804.db2.gz	WAQFMRGDUYKJDS-BZNPZCIMSA-N	0	0	188.223	0.046	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C2CC2)C1	307751736	572794833	/nfs/dbraw/zinc/79/48/33/572794833.db2.gz	PDFOUANQLOEYFU-SECBINFHSA-N	0	0	179.219	0.257	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCC[C@@H]1CO	236508563	572794906	/nfs/dbraw/zinc/79/49/06/572794906.db2.gz	MJIUKARURGNJQQ-VHSXEESVSA-N	0	0	195.262	0.535	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](CCO)C1	236504549	572794936	/nfs/dbraw/zinc/79/49/36/572794936.db2.gz	GZLIHPLMAGESJR-JTQLQIEISA-N	0	0	195.262	0.631	10	30		ACEERN
C#CC(=O)Nc1cncc(F)c1	307761426	572794954	/nfs/dbraw/zinc/79/49/54/572794954.db2.gz	ZLMWHDDNONBGED-UHFFFAOYSA-N	0	0	164.139	0.792	10	30		ACEERN
C=C[C@@H](O)[C@H]1CC[C@H]([C@H]2CO2)O1	307731323	572795210	/nfs/dbraw/zinc/79/52/10/572795210.db2.gz	JSVLAGMEQWHJTN-FNCVBFRFSA-N	0	0	170.208	0.480	10	30		ACEERN
N#C[C@@H](OCCO)[C@H]1CCCOC1	236508402	572795005	/nfs/dbraw/zinc/79/50/05/572795005.db2.gz	PSRDJZOUFOZKIY-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
C[NH+](C)CCCN1CCCC[C@H]1C=O	125986028	572795067	/nfs/dbraw/zinc/79/50/67/572795067.db2.gz	XBKSGJHMBFXWKA-NSHDSACASA-N	0	0	198.310	0.992	10	30		ACEERN
C#CCNC(=O)CCC(F)F	307706252	572795068	/nfs/dbraw/zinc/79/50/68/572795068.db2.gz	XGHQNONLBQBLPY-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
C#CCCCNOCC#C	307747270	572795101	/nfs/dbraw/zinc/79/51/01/572795101.db2.gz	YCBDMMLLJCDXPU-UHFFFAOYSA-N	0	0	137.182	0.554	10	30		ACEERN
C#CCN1CC[S@@](=O)[C@@H](C)C1	307752928	572795179	/nfs/dbraw/zinc/79/51/79/572795179.db2.gz	UEPZNGLVRQKBLG-GZMMTYOYSA-N	0	0	171.265	0.072	10	30		ACEERN
N#C[C@H](OCCO)c1cncs1	236506847	572795182	/nfs/dbraw/zinc/79/51/82/572795182.db2.gz	FPJIUSBGWQEYON-LURJTMIESA-N	0	0	184.220	0.717	10	30		ACEERN
C=CCN1CC[S@@](=O)C[C@H]1C	307753843	572795187	/nfs/dbraw/zinc/79/51/87/572795187.db2.gz	XIYQFKJHTSSFKW-LDYMZIIASA-N	0	0	173.281	0.625	10	30		ACEERN
C#CCCC(=O)N1CCCCN1	307724701	572795507	/nfs/dbraw/zinc/79/55/07/572795507.db2.gz	ZFAJOEWATHNMCI-UHFFFAOYSA-N	0	0	166.224	0.527	10	30		ACEERN
C=C[C@@H]1C(=O)O[C@@H](CO)[C@@H]1C=C	306880828	572795640	/nfs/dbraw/zinc/79/56/40/572795640.db2.gz	KZXSQHJZNYMMLQ-CSMHCCOUSA-N	0	0	168.192	0.509	10	30		ACEERN
C=CCO[C@@H]1[C@@H](O)COC1(C)C	307719899	572795661	/nfs/dbraw/zinc/79/56/61/572795661.db2.gz	NWIIZOUUWASBGF-JGVFFNPUSA-N	0	0	172.224	0.727	10	30		ACEERN
C=CCN1CC[N@@H+](C)C[C@@H]1CC(=O)[O-]	250415124	572795686	/nfs/dbraw/zinc/79/56/86/572795686.db2.gz	XLOFJXXDBVQYTJ-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)C=C	307937457	572795767	/nfs/dbraw/zinc/79/57/67/572795767.db2.gz	AJYJERJTSCPUCM-QMMMGPOBSA-N	0	0	166.224	0.883	10	30		ACEERN
C=CCNC(=S)NCC[C@@H](C)O	307937290	572795773	/nfs/dbraw/zinc/79/57/73/572795773.db2.gz	QWBAMUYTWHCVDD-SSDOTTSWSA-N	0	0	188.296	0.407	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)CC[C@H]1C	306859775	572795785	/nfs/dbraw/zinc/79/57/85/572795785.db2.gz	FGGHXEZPYIDTAW-HRDYMLBCSA-N	0	0	199.250	0.471	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)C1CC1	307937136	572796113	/nfs/dbraw/zinc/79/61/13/572796113.db2.gz	AFQQYWMMULVMGJ-SSDOTTSWSA-N	0	0	169.224	0.450	10	30		ACEERN
C=C[C@@H]1[C@H]2NC(=O)C[C@H](C)[C@@H]12	307713982	572795988	/nfs/dbraw/zinc/79/59/88/572795988.db2.gz	CXGGVIIVBCCNIC-UXXCCHNYSA-N	0	0	151.209	0.943	10	30		ACEERN
C=CCCSc1nncn1N	307727701	572795992	/nfs/dbraw/zinc/79/59/92/572795992.db2.gz	FVZYDZXWONPQRT-UHFFFAOYSA-N	0	0	170.241	0.660	10	30		ACEERN
O=C(CCS)N1CC[C@H](CO)C1	236516598	572800882	/nfs/dbraw/zinc/80/08/82/572800882.db2.gz	QFMNNACAUQZPNX-ZETCQYMHSA-N	0	0	189.280	0.147	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)C=C	307937455	572796139	/nfs/dbraw/zinc/79/61/39/572796139.db2.gz	AJYJERJTSCPUCM-MRVPVSSYSA-N	0	0	166.224	0.883	10	30		ACEERN
C=C[C@@H](C)ONC(=O)OC	306883708	572796145	/nfs/dbraw/zinc/79/61/45/572796145.db2.gz	KSIDXGUQCANMLQ-RXMQYKEDSA-N	0	0	145.158	0.849	10	30		ACEERN
C#CC[C@H](C)N[C@@H]1CCOC1=O	307740060	572796173	/nfs/dbraw/zinc/79/61/73/572796173.db2.gz	ZZKJLJBPGUBLAK-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CC[C@H](C)S(=O)(=O)CC[C@@H]1CO1	307937055	572796195	/nfs/dbraw/zinc/79/61/95/572796195.db2.gz	AAJAVWOOKIFBJL-JGVFFNPUSA-N	0	0	192.280	0.989	10	30		ACEERN
C#CCN1CCO[C@H]2C[C@H]21	306821868	572796294	/nfs/dbraw/zinc/79/62/94/572796294.db2.gz	LPAFGYZDKIFZBT-SFYZADRCSA-N	0	0	137.182	0.093	10	30		ACEERN
N#C[C@@H](OCCO)c1cscn1	236509052	572796347	/nfs/dbraw/zinc/79/63/47/572796347.db2.gz	PDAZXVMQTWRFPZ-SSDOTTSWSA-N	0	0	184.220	0.717	10	30		ACEERN
C=CC(=O)O[C@H](C=C)[C@@H](O)C=C	307937107	572796380	/nfs/dbraw/zinc/79/63/80/572796380.db2.gz	ADDIENQZVURHAS-JGVFFNPUSA-N	0	0	168.192	0.817	10	30		ACEERN
N#Cc1ccnnc1NCCCCO	236507624	572796480	/nfs/dbraw/zinc/79/64/80/572796480.db2.gz	PYYHTYXZAMQEPB-UHFFFAOYSA-N	0	0	192.222	0.533	10	30		ACEERN
N#C[C@@H](OCCO)C1CCOCC1	236508354	572796609	/nfs/dbraw/zinc/79/66/09/572796609.db2.gz	BMWCYSMNBFRGEL-SECBINFHSA-N	0	0	185.223	0.314	10	30		ACEERN
O=C1CCN2C(=O)CCCC=C12	141673257	572796621	/nfs/dbraw/zinc/79/66/21/572796621.db2.gz	ZMOYCFVCHCPLPQ-UHFFFAOYSA-N	0	0	165.192	0.856	10	30		ACEERN
C=CC[C@H](O)C[C@@H](O)[C@H](C)CO	307937049	572796644	/nfs/dbraw/zinc/79/66/44/572796644.db2.gz	AAFHLMCAYGBVLJ-HRDYMLBCSA-N	0	0	174.240	0.303	10	30		ACEERN
C=CC[C@H](O)C[C@H](O)[C@@H](C)CO	307937047	572796674	/nfs/dbraw/zinc/79/66/74/572796674.db2.gz	AAFHLMCAYGBVLJ-CIUDSAMLSA-N	0	0	174.240	0.303	10	30		ACEERN
C/C=C\CC[C@@H]1O[C@H](O)[C@@H]2O[C@H]12	307937135	572796683	/nfs/dbraw/zinc/79/66/83/572796683.db2.gz	AFDSFINREATGCN-OHTFQLRKSA-N	0	0	170.208	0.827	10	30		ACEERN
C=C[C@@H]1O[C@H]1C[C@H]1OCCC[C@@H]1O	307744535	572796765	/nfs/dbraw/zinc/79/67/65/572796765.db2.gz	PBDABQWKWRBRNY-QEYWKRMJSA-N	0	0	184.235	0.870	10	30		ACEERN
C#C[C@H](NC1COC1)[C@@H]1CCCO1	307758927	572796823	/nfs/dbraw/zinc/79/68/23/572796823.db2.gz	QFFZKFLGBOAVNX-UWVGGRQHSA-N	0	0	181.235	0.156	10	30		ACEERN
C=C1C[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2[C@H]1O	307719659	572796904	/nfs/dbraw/zinc/79/69/04/572796904.db2.gz	RYBGCHMSYBZVOP-CIQUZCHMSA-N	0	0	164.204	0.877	10	30		ACEERN
CCN(CCO[C@@H](C)C#N)OC	307937266	572796963	/nfs/dbraw/zinc/79/69/63/572796963.db2.gz	QPZJNKMCDQCSNN-QMMMGPOBSA-N	0	0	172.228	0.798	10	30		ACEERN
C=C(COC)[C@@H](O)CSC	306802150	572797052	/nfs/dbraw/zinc/79/70/52/572797052.db2.gz	SXXRTDHJHHAXRV-ZETCQYMHSA-N	0	0	162.254	0.913	10	30		ACEERN
C=CCCC[C@H](O)C[C@H](O)CO	307936225	572797067	/nfs/dbraw/zinc/79/70/67/572797067.db2.gz	IJFSTBNTCXQWBY-IUCAKERBSA-N	0	0	174.240	0.447	10	30		ACEERN
C=C[C@H]1CC[C@](C)(O)[C@@H](CO)O1	306812104	572797089	/nfs/dbraw/zinc/79/70/89/572797089.db2.gz	YGINGAXPUPJIFF-YIZRAAEISA-N	0	0	172.224	0.463	10	30		ACEERN
CSCCN1CC(O)(CC#N)C1	307937261	572797106	/nfs/dbraw/zinc/79/71/06/572797106.db2.gz	QOBLQGMKRPEKSQ-UHFFFAOYSA-N	0	0	186.280	0.310	10	30		ACEERN
CCCOC(=O)[C@H]1C[C@H]1C=O	118101605	572797950	/nfs/dbraw/zinc/79/79/50/572797950.db2.gz	DBVFCFYJQLMHSA-BQBZGAKWSA-N	0	0	156.181	0.775	10	30		ACEERN
CCn1ncnc1C#CCCO	306880712	572797951	/nfs/dbraw/zinc/79/79/51/572797951.db2.gz	GDNBZXANXBAXIK-UHFFFAOYSA-N	0	0	165.196	0.032	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)c1cn[nH]n1	306852438	572797137	/nfs/dbraw/zinc/79/71/37/572797137.db2.gz	RXOOESRDZMNFMG-VIFPVBQESA-N	0	0	192.222	0.336	10	30		ACEERN
CC[C@](C)(O)C#Cc1cn(C)nn1	307749176	572797961	/nfs/dbraw/zinc/79/79/61/572797961.db2.gz	FPAGGZCSTSKENV-VIFPVBQESA-N	0	0	179.223	0.328	10	30		ACEERN
C#C[C@H](CO)OC(=O)C(C)(C)C	307936776	572797223	/nfs/dbraw/zinc/79/72/23/572797223.db2.gz	JHGRAZBEBZMEEI-SSDOTTSWSA-N	0	0	170.208	0.570	10	30		ACEERN
CC(C)C1(CC=O)OCCO1	141663045	572797313	/nfs/dbraw/zinc/79/73/13/572797313.db2.gz	ZGVRIUWAKLXVPD-UHFFFAOYSA-N	0	0	158.197	0.975	10	30		ACEERN
CC[C@H](C)S(=O)(=O)CC[C@H]1CO1	307937059	572797408	/nfs/dbraw/zinc/79/74/08/572797408.db2.gz	AAJAVWOOKIFBJL-YUMQZZPRSA-N	0	0	192.280	0.989	10	30		ACEERN
C#CC[C@H](NN)C(C)(C)SC	307758575	572797436	/nfs/dbraw/zinc/79/74/36/572797436.db2.gz	PBUGYINCFULOHN-ZETCQYMHSA-N	0	0	172.297	0.983	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)C1CC1	307937137	572797468	/nfs/dbraw/zinc/79/74/68/572797468.db2.gz	AFQQYWMMULVMGJ-ZETCQYMHSA-N	0	0	169.224	0.450	10	30		ACEERN
CC(=O)[C@H](S)CCO	71129854	572797547	/nfs/dbraw/zinc/79/75/47/572797547.db2.gz	BEIYSLIPXPVYNV-RXMQYKEDSA-N	0	0	134.200	0.256	10	30		ACEERN
C=CC[C@H](O)C[C@@H](O)[C@@H](C)CO	307937051	572797568	/nfs/dbraw/zinc/79/75/68/572797568.db2.gz	AAFHLMCAYGBVLJ-XHNCKOQMSA-N	0	0	174.240	0.303	10	30		ACEERN
CCCOC(=O)[C@@H]1C[C@H]1C=O	118101602	572797574	/nfs/dbraw/zinc/79/75/74/572797574.db2.gz	DBVFCFYJQLMHSA-NKWVEPMBSA-N	0	0	156.181	0.775	10	30		ACEERN
Cn1cnc(C#CCCO)c1	307716635	572797585	/nfs/dbraw/zinc/79/75/85/572797585.db2.gz	KUVZFRGRDWEJAI-UHFFFAOYSA-N	0	0	150.181	0.154	10	30		ACEERN
CCCOC(=O)[C@@H]1C[C@@H]1C=O	118101597	572797597	/nfs/dbraw/zinc/79/75/97/572797597.db2.gz	DBVFCFYJQLMHSA-RNFRBKRXSA-N	0	0	156.181	0.775	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](CC)CO	307723834	572797616	/nfs/dbraw/zinc/79/76/16/572797616.db2.gz	WJCOIVYOZQILGZ-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
CC[C@@H](C)S(=O)(=O)CC[C@@H]1CO1	307937053	572797654	/nfs/dbraw/zinc/79/76/54/572797654.db2.gz	AAJAVWOOKIFBJL-HTQZYQBOSA-N	0	0	192.280	0.989	10	30		ACEERN
CC#C[C@@H](O)c1cncnc1	306855899	572797994	/nfs/dbraw/zinc/79/79/94/572797994.db2.gz	WMHCIJIXWCWLFU-MRVPVSSYSA-N	0	0	148.165	0.533	10	30		ACEERN
C#CCN(CC=C)S(=O)(=O)CC	307937092	572798000	/nfs/dbraw/zinc/79/80/00/572798000.db2.gz	ACEOJHYKLYMUSJ-UHFFFAOYSA-N	0	0	187.264	0.457	10	30		ACEERN
C=C(C)[C@@H]1OC(=O)[C@@H](CO)[C@H]1C	307755181	572797664	/nfs/dbraw/zinc/79/76/64/572797664.db2.gz	CRPWQINDDJZMTJ-CSMHCCOUSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C2CC2)C1	307751737	572797783	/nfs/dbraw/zinc/79/77/83/572797783.db2.gz	PDFOUANQLOEYFU-VIFPVBQESA-N	0	0	179.219	0.257	10	30		ACEERN
C#CCNC(=O)OCC1CC1	307727412	572797822	/nfs/dbraw/zinc/79/78/22/572797822.db2.gz	FKJDVJBRRZVGHB-UHFFFAOYSA-N	0	0	153.181	0.756	10	30		ACEERN
CC#C[C@H](O)[C@H](C)COC	306847863	572797841	/nfs/dbraw/zinc/79/78/41/572797841.db2.gz	KPDJHJWZEVVCJB-SFYZADRCSA-N	0	0	142.198	0.653	10	30		ACEERN
C[C@H](C#N)NC(=O)CSCC#N	307936494	572797849	/nfs/dbraw/zinc/79/78/49/572797849.db2.gz	PQLMBJVPORZTGN-ZCFIWIBFSA-N	0	0	183.236	0.271	10	30		ACEERN
C=C1CO[C@@H]2[C@H](CO)OC=C[C@H]12	307710841	572797871	/nfs/dbraw/zinc/79/78/71/572797871.db2.gz	RGMFQCUJPNBRHT-VGMNWLOBSA-N	0	0	168.192	0.462	10	30		ACEERN
C=CC(=O)O[C@H](C=C)[C@H](O)C=C	307937106	572797885	/nfs/dbraw/zinc/79/78/85/572797885.db2.gz	ADDIENQZVURHAS-HTQZYQBOSA-N	0	0	168.192	0.817	10	30		ACEERN
CC[C@@H](C)S(=O)(=O)CC[C@H]1CO1	307937057	572798240	/nfs/dbraw/zinc/79/82/40/572798240.db2.gz	AAJAVWOOKIFBJL-SFYZADRCSA-N	0	0	192.280	0.989	10	30		ACEERN
C#CC(C)(C)N[S@](=O)CC	306810897	572798263	/nfs/dbraw/zinc/79/82/63/572798263.db2.gz	VOZPNGNUWGSPMV-SNVBAGLBSA-N	0	0	159.254	0.671	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](CO)C1	236516579	572798593	/nfs/dbraw/zinc/79/85/93/572798593.db2.gz	HVARVYNFVCAFSL-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C[C@](O)(C#CCO)C1=CCC[C@]1(C)O	307711845	572798844	/nfs/dbraw/zinc/79/88/44/572798844.db2.gz	VJVJQDXXXDQVQJ-QWRGUYRKSA-N	0	0	196.246	0.204	10	30		ACEERN
CC(=O)[C@@H](S)CCO	71129857	572798846	/nfs/dbraw/zinc/79/88/46/572798846.db2.gz	BEIYSLIPXPVYNV-YFKPBYRVSA-N	0	0	134.200	0.256	10	30		ACEERN
CCCOC(=O)[C@H]1C[C@@H]1C=O	118101599	572798865	/nfs/dbraw/zinc/79/88/65/572798865.db2.gz	DBVFCFYJQLMHSA-RQJHMYQMSA-N	0	0	156.181	0.775	10	30		ACEERN
CC[C@H]1O[C@H]1CC#C[C@H](C)O	307716163	572798926	/nfs/dbraw/zinc/79/89/26/572798926.db2.gz	HIWWOZZJTQVRRN-YIZRAAEISA-N	0	0	154.209	0.938	10	30		ACEERN
C=C(Cl)CN1CCN(C=O)CC1	307725803	572798940	/nfs/dbraw/zinc/79/89/40/572798940.db2.gz	BNFAMOGYKLAPME-UHFFFAOYSA-N	0	0	188.658	0.513	10	30		ACEERN
C#CCCC[N@@H+](C)[C@H](C)C(N)=O	307939141	572798984	/nfs/dbraw/zinc/79/89/84/572798984.db2.gz	AQIXNAJRJAGZIP-MRVPVSSYSA-N	0	0	168.240	0.205	10	30		ACEERN
CC#CC[C@H]1OCO[C@H]1CO	307726219	572798988	/nfs/dbraw/zinc/79/89/88/572798988.db2.gz	CATJYNVEJBIMMQ-SFYZADRCSA-N	0	0	156.181	0.134	10	30		ACEERN
CC#CC(=O)N(C)OCC	307738652	572799029	/nfs/dbraw/zinc/79/90/29/572799029.db2.gz	XEQVLRGBQFMQIA-UHFFFAOYSA-N	0	0	141.170	0.420	10	30		ACEERN
C[N@@H+]1CCC[C@@H](C(=O)/C=C\C(=O)[O-])C1	714553047	572799059	/nfs/dbraw/zinc/79/90/59/572799059.db2.gz	NMPQVCUNYGJSGV-PULIVWKDSA-N	0	0	197.234	0.538	10	30		ACEERN
CC#CC[C@@H]1OCCC[C@@H]1O	307708149	572799111	/nfs/dbraw/zinc/79/91/11/572799111.db2.gz	IJOHATGACPHACV-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
C=CCC[C@@H](OC)[C@@H](O)CO	307937605	572799149	/nfs/dbraw/zinc/79/91/49/572799149.db2.gz	ZFJXHYALLBOXOR-JGVFFNPUSA-N	0	0	160.213	0.321	10	30		ACEERN
COc1ccncc1C#CCCO	307700840	572799209	/nfs/dbraw/zinc/79/92/09/572799209.db2.gz	MLMJNZCNGJRADS-UHFFFAOYSA-N	0	0	177.203	0.824	10	30		ACEERN
C=C1CO[C@@H]2[C@H](CO)OC=C[C@@H]12	307710840	572799249	/nfs/dbraw/zinc/79/92/49/572799249.db2.gz	RGMFQCUJPNBRHT-CIUDSAMLSA-N	0	0	168.192	0.462	10	30		ACEERN
CC#CCOC(=O)[C@H]1OCC[C@@H]1C	307718567	572799272	/nfs/dbraw/zinc/79/92/72/572799272.db2.gz	LPLPZWUUPFLJIT-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
CC#CCOC(=O)[C@H]1OCC[C@H]1C	307718565	572799512	/nfs/dbraw/zinc/79/95/12/572799512.db2.gz	LPLPZWUUPFLJIT-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@H](O)[C@]1(C)C[C@@H]1F	306889463	572799602	/nfs/dbraw/zinc/79/96/02/572799602.db2.gz	TWTOUGBUWQZXSM-LYFYHCNISA-N	0	0	128.146	0.729	10	30		ACEERN
Cn1nnnc1SCC[C@@H]1CO1	307937517	572799615	/nfs/dbraw/zinc/79/96/15/572799615.db2.gz	ALKMCOBLFVYLLP-RXMQYKEDSA-N	0	0	186.240	0.091	10	30		ACEERN
C#CCCCn1cnc(CO)c1	236516375	572799651	/nfs/dbraw/zinc/79/96/51/572799651.db2.gz	LRNVYXFXXMQAMZ-UHFFFAOYSA-N	0	0	164.208	0.789	10	30		ACEERN
CCC(N)=[NH+]OCc1ccon1	307938882	572799662	/nfs/dbraw/zinc/79/96/62/572799662.db2.gz	ALFIMHOFDWVQSQ-UHFFFAOYSA-N	0	0	169.184	0.873	10	30		ACEERN
C=C1[C@H](O)O[C@H]2CCC(C)=C[C@@]12O	307735652	572799699	/nfs/dbraw/zinc/79/96/99/572799699.db2.gz	QTLIWIQACOUUKY-IVZWLZJFSA-N	0	0	182.219	0.731	10	30		ACEERN
C#CCN1CCn2cc(C)nc2C1	307706641	572799766	/nfs/dbraw/zinc/79/97/66/572799766.db2.gz	GCXAUUIGSGYAJK-UHFFFAOYSA-N	0	0	175.235	0.640	10	30		ACEERN
C[C@H]1COC(=O)C1=NNC(C)(C)C	393539368	572799795	/nfs/dbraw/zinc/79/97/95/572799795.db2.gz	RBYKCIMLHQUDLE-LURJTMIESA-N	0	0	184.239	0.923	10	30		ACEERN
CC#CC[NH2+][C@H]1CCN(C(C)C)C1=O	307743455	572799799	/nfs/dbraw/zinc/79/97/99/572799799.db2.gz	MFWFEEYEYFGFCQ-JTQLQIEISA-N	0	0	194.278	0.609	10	30		ACEERN
N#CCCOC[C@@H]1CCOC1	49690066	572799811	/nfs/dbraw/zinc/79/98/11/572799811.db2.gz	XQLSAAFBTRUDFN-QMMMGPOBSA-N	0	0	155.197	0.953	10	30		ACEERN
CC#CC(=O)NCCc1ccc[nH]1	307701182	572799813	/nfs/dbraw/zinc/79/98/13/572799813.db2.gz	RGHIXXBHAVOHCX-UHFFFAOYSA-N	0	0	176.219	0.697	10	30		ACEERN
C#CC[NH2+]CCC(=O)OC(C)C	307938462	572799820	/nfs/dbraw/zinc/79/98/20/572799820.db2.gz	AGNSKBFECMDYTO-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=CCC[C@H](OC)[C@H](O)CO	307937606	572799856	/nfs/dbraw/zinc/79/98/56/572799856.db2.gz	ZFJXHYALLBOXOR-SFYZADRCSA-N	0	0	160.213	0.321	10	30		ACEERN
C#CCONCc1nccs1	307733669	572799862	/nfs/dbraw/zinc/79/98/62/572799862.db2.gz	SMYQQIGDHPWQBQ-UHFFFAOYSA-N	0	0	168.221	0.798	10	30		ACEERN
N#CCSCc1nc(CCO)no1	236512209	572799882	/nfs/dbraw/zinc/79/98/82/572799882.db2.gz	KDLSBLZCDUYWKR-UHFFFAOYSA-N	0	0	199.235	0.361	10	30		ACEERN
CC[C@H](ON=C1CCC1)C(N)=O	307937935	572799884	/nfs/dbraw/zinc/79/98/84/572799884.db2.gz	ASDZOKFXQXZWHN-ZETCQYMHSA-N	0	0	170.212	0.807	10	30		ACEERN
C[C@H](CC(N)=O)N(CC#N)C1CC1	308132179	572799888	/nfs/dbraw/zinc/79/98/88/572799888.db2.gz	BPZKGKYNMASMRB-SSDOTTSWSA-N	0	0	181.239	0.238	10	30		ACEERN
N#CCCOC[C@H]1CCOC1	49690067	572800008	/nfs/dbraw/zinc/80/00/08/572800008.db2.gz	XQLSAAFBTRUDFN-MRVPVSSYSA-N	0	0	155.197	0.953	10	30		ACEERN
N#CCCCc1nc(CCO)no1	236512190	572800041	/nfs/dbraw/zinc/80/00/41/572800041.db2.gz	JTCWULLFYGFIBH-UHFFFAOYSA-N	0	0	181.195	0.451	10	30		ACEERN
C[C@@H]1COC(=O)C1=NNC(C)(C)C	393539369	572800172	/nfs/dbraw/zinc/80/01/72/572800172.db2.gz	RBYKCIMLHQUDLE-ZCFIWIBFSA-N	0	0	184.239	0.923	10	30		ACEERN
C=C[C@@H](CO)NC(=O)COC(C)C	308132136	572800228	/nfs/dbraw/zinc/80/02/28/572800228.db2.gz	BPDRAVHTIDNDFF-QMMMGPOBSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CC[C@H]1OC[C@H](O)[C@@H]2O[C@@H]21	307716798	572800280	/nfs/dbraw/zinc/80/02/80/572800280.db2.gz	IHMDWNREMGPKQE-FKSUSPILSA-N	0	0	156.181	0.090	10	30		ACEERN
C#CCCC(=O)N1CCC[C@@H]1CO	236507214	572800291	/nfs/dbraw/zinc/80/02/91/572800291.db2.gz	SMPDLVPEVYLWMJ-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
C[C@@H](CO)/N=C\c1nccn1C	307938824	572800364	/nfs/dbraw/zinc/80/03/64/572800364.db2.gz	RWUJVHBAWLYRKQ-ZHNVUNHESA-N	0	0	167.212	0.220	10	30		ACEERN
OCCC#Cc1cscn1	306855254	572802602	/nfs/dbraw/zinc/80/26/02/572802602.db2.gz	VQHLVQWHWJNPIO-UHFFFAOYSA-N	0	0	153.206	0.877	10	30		ACEERN
CC#CCCN1C(=O)[C@@H]2CC[C@H]2C1=O	306832210	572800406	/nfs/dbraw/zinc/80/04/06/572800406.db2.gz	LTTSWIBCTOBVNR-RKDXNWHRSA-N	0	0	191.230	0.795	10	30		ACEERN
C[N@@H+]1CCC[C@H](C(=O)/C=C\C(=O)[O-])C1	714553045	572800452	/nfs/dbraw/zinc/80/04/52/572800452.db2.gz	NMPQVCUNYGJSGV-LGYSABEFSA-N	0	0	197.234	0.538	10	30		ACEERN
C=CC[C@H]1[C@@H](O)C[C@H]2O[C@@H]12	307725656	572800470	/nfs/dbraw/zinc/80/04/70/572800470.db2.gz	BEXAHQNSBNUUSA-HSNKUXOKSA-N	0	0	140.182	0.711	10	30		ACEERN
C#CC[NH2+]C/C=C(/C)C(=O)OC	307938838	572800534	/nfs/dbraw/zinc/80/05/34/572800534.db2.gz	SHEKRPNMWZPMBL-YVMONPNESA-N	0	0	167.208	0.329	10	30		ACEERN
CC[C@@H](ON=C1CCC1)C(N)=O	307937934	572800707	/nfs/dbraw/zinc/80/07/07/572800707.db2.gz	ASDZOKFXQXZWHN-SSDOTTSWSA-N	0	0	170.212	0.807	10	30		ACEERN
C#CCCC[N@@H+](C)[C@@H](C)C(N)=O	307939143	572800873	/nfs/dbraw/zinc/80/08/73/572800873.db2.gz	AQIXNAJRJAGZIP-QMMMGPOBSA-N	0	0	168.240	0.205	10	30		ACEERN
Cn1nnnc1SCC[C@H]1CO1	307937519	572800887	/nfs/dbraw/zinc/80/08/87/572800887.db2.gz	ALKMCOBLFVYLLP-YFKPBYRVSA-N	0	0	186.240	0.091	10	30		ACEERN
C#CC[C@H](C)NC(=O)C1=COCC1	306823402	572800972	/nfs/dbraw/zinc/80/09/72/572800972.db2.gz	PVYDFZQODLZBJW-QMMMGPOBSA-N	0	0	179.219	0.819	10	30		ACEERN
C[C@@H](CC#N)NCc1ncc[nH]1	307939245	572800981	/nfs/dbraw/zinc/80/09/81/572800981.db2.gz	AVWWNYOBGWDPGM-ZETCQYMHSA-N	0	0	164.212	0.801	10	30		ACEERN
C=CCC[C@H](OC)[C@@H](O)CO	307937607	572800993	/nfs/dbraw/zinc/80/09/93/572800993.db2.gz	ZFJXHYALLBOXOR-YUMQZZPRSA-N	0	0	160.213	0.321	10	30		ACEERN
C[C@@H](C#N)OC(=O)CCCCO	307939218	572801006	/nfs/dbraw/zinc/80/10/06/572801006.db2.gz	ATRLXWWGRBQBGX-ZETCQYMHSA-N	0	0	171.196	0.604	10	30		ACEERN
CC1CC(NC(=O)CCC=O)C1	307938392	572801013	/nfs/dbraw/zinc/80/10/13/572801013.db2.gz	ADHGPACMOPGPOL-UHFFFAOYSA-N	0	0	169.224	0.880	10	30		ACEERN
C#C[C@H](NN)c1cc(OC)ns1	306857385	572801043	/nfs/dbraw/zinc/80/10/43/572801043.db2.gz	ZTRLXOXLUIEIBL-YFKPBYRVSA-N	0	0	183.236	0.289	10	30		ACEERN
N#CCCc1nc(CCO)no1	236512178	572801103	/nfs/dbraw/zinc/80/11/03/572801103.db2.gz	ZRYYDUUHCZSYGO-UHFFFAOYSA-N	0	0	167.168	0.061	10	30		ACEERN
C=C(C[NH2+]CCSCC)C(=O)[O-]	307937881	572801180	/nfs/dbraw/zinc/80/11/80/572801180.db2.gz	AOKYXJCALCJFKU-UHFFFAOYSA-N	0	0	189.280	0.970	10	30		ACEERN
CC/C=C\C(=O)c1cnnn1C	307939054	572801261	/nfs/dbraw/zinc/80/12/61/572801261.db2.gz	SKVIIOZAEHUIAV-PLNGDYQASA-N	0	0	165.196	0.964	10	30		ACEERN
CC#C[C@@H](C)[C@H](O)C(=O)OCC	307938977	572801449	/nfs/dbraw/zinc/80/14/49/572801449.db2.gz	KUJQRAYPJOXQGZ-SFYZADRCSA-N	0	0	170.208	0.570	10	30		ACEERN
NN=Cc1ccc(-c2cc[nH]n2)o1	393539833	572801534	/nfs/dbraw/zinc/80/15/34/572801534.db2.gz	UQDJGDVYOZHTRK-UHFFFAOYSA-N	0	0	176.179	0.962	10	30		ACEERN
NN=Cc1cncs1	393543345	572801628	/nfs/dbraw/zinc/80/16/28/572801628.db2.gz	FGZNDSHCURGCNM-UHFFFAOYSA-N	0	0	127.172	0.436	10	30		ACEERN
C[C@H](CC#N)N1CCS(=O)CC1	49691765	572801630	/nfs/dbraw/zinc/80/16/30/572801630.db2.gz	FLPSAGGGUFXAED-MRVPVSSYSA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@H](C#N)OC(=O)CCCCO	307939217	572801746	/nfs/dbraw/zinc/80/17/46/572801746.db2.gz	ATRLXWWGRBQBGX-SSDOTTSWSA-N	0	0	171.196	0.604	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](CO)C1	236512833	572801778	/nfs/dbraw/zinc/80/17/78/572801778.db2.gz	HVARVYNFVCAFSL-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#C[C@H](O)[C@H](C)[C@H](O)C=C	306887870	572802282	/nfs/dbraw/zinc/80/22/82/572802282.db2.gz	VCLIFNQFTFZFAR-BIIVOSGPSA-N	0	0	140.182	0.164	10	30		ACEERN
O=CC[C@@H](n1ccnn1)C(F)(F)F	238553975	572802363	/nfs/dbraw/zinc/80/23/63/572802363.db2.gz	CIPKHYQRNJGBQD-RXMQYKEDSA-N	0	0	193.128	0.971	10	30		ACEERN
O=CC[C@@H](n1cncn1)C(F)(F)F	238553989	572802478	/nfs/dbraw/zinc/80/24/78/572802478.db2.gz	AMHQOPYSUXBRMT-RXMQYKEDSA-N	0	0	193.128	0.971	10	30		ACEERN
N#Cc1cnc(CC2CC2)nc1N	83824550	572802558	/nfs/dbraw/zinc/80/25/58/572802558.db2.gz	DNGKBEJCVHAJSN-UHFFFAOYSA-N	0	0	174.207	0.883	10	30		ACEERN
C[C@H](C#N)CN1CCS(=O)CC1	49691700	572802578	/nfs/dbraw/zinc/80/25/78/572802578.db2.gz	LXXDHUNOFKDKPH-MRVPVSSYSA-N	0	0	186.280	0.210	10	30		ACEERN
C#CCON[C@@H]1COC(C)(C)C1	306898307	572802626	/nfs/dbraw/zinc/80/26/26/572802626.db2.gz	WULDLZSJDLXKFX-QMMMGPOBSA-N	0	0	169.224	0.708	10	30		ACEERN
C#C[C@H](O)[C@H](C)[C@@H](O)C=C	306887872	572802886	/nfs/dbraw/zinc/80/28/86/572802886.db2.gz	VCLIFNQFTFZFAR-FXQIFTODSA-N	0	0	140.182	0.164	10	30		ACEERN
C=CCO[C@H](CO)C(OC)OC	307940522	572802926	/nfs/dbraw/zinc/80/29/26/572802926.db2.gz	WXOCBWWJPRYLCU-SSDOTTSWSA-N	0	0	176.212	0.169	10	30		ACEERN
C#CC(=O)N(C)CC(=C)C	307748592	572802996	/nfs/dbraw/zinc/80/29/96/572802996.db2.gz	CITONADTOYIZKF-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
C[C@H]1CCN(C(=O)CCC=O)C1	307947307	572802997	/nfs/dbraw/zinc/80/29/97/572802997.db2.gz	KSVZOTMWDZNGLT-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
O=CCCCN1CCN(O)C1=O	117985392	572803213	/nfs/dbraw/zinc/80/32/13/572803213.db2.gz	CJRFJEVOMTVQIG-UHFFFAOYSA-N	0	0	172.184	0.092	10	30		ACEERN
OC/C=C/C=C\C#CCCCO	307940024	572803223	/nfs/dbraw/zinc/80/32/23/572803223.db2.gz	VTYZRIHEJNGHHM-JVUUZCKLSA-N	0	0	166.220	0.867	10	30		ACEERN
C#CCS(=O)(=O)N(CC)C1CC1	307947370	572803292	/nfs/dbraw/zinc/80/32/92/572803292.db2.gz	KWJAHKBHHAWSBI-UHFFFAOYSA-N	0	0	187.264	0.434	10	30		ACEERN
CCCN(C)C(=O)NCCC#N	307939941	572803466	/nfs/dbraw/zinc/80/34/66/572803466.db2.gz	BHZDAVHJGPURDP-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
C=CC[C@H](O)[C@H](C)C(=O)N(C)C	308132638	572803474	/nfs/dbraw/zinc/80/34/74/572803474.db2.gz	YFZGFXHGEWPKLW-YUMQZZPRSA-N	0	0	171.240	0.648	10	30		ACEERN
Cc1nn(CC[NH+](C)C)c(N)c1C#N	83825406	572803486	/nfs/dbraw/zinc/80/34/86/572803486.db2.gz	AIWIJTDDUBOIOF-UHFFFAOYSA-N	0	0	193.254	0.207	10	30		ACEERN
CC(=O)CCC(=O)O[C@@H](C)C#N	307940284	572803525	/nfs/dbraw/zinc/80/35/25/572803525.db2.gz	BLJFDBAOIBECRR-ZETCQYMHSA-N	0	0	169.180	0.811	10	30		ACEERN
C#CCNC(=O)[C@@H](O)CC(C)(C)C	308132399	572803534	/nfs/dbraw/zinc/80/35/34/572803534.db2.gz	BUQPTRWUEJPRSK-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCNC(=O)[C@H](O)CC(C)(C)C	308132398	572803559	/nfs/dbraw/zinc/80/35/59/572803559.db2.gz	BUQPTRWUEJPRSK-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
CC(C)N(C)CC(=O)O[C@H](C)C#N	308132372	572803565	/nfs/dbraw/zinc/80/35/65/572803565.db2.gz	BTDQQNPEBZLFNM-MRVPVSSYSA-N	0	0	184.239	0.782	10	30		ACEERN
C[C@@H]1CCN(C(=O)CCC=O)C1	307947306	572803650	/nfs/dbraw/zinc/80/36/50/572803650.db2.gz	KSVZOTMWDZNGLT-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
C#CCC[NH2+]C/C=C(/C)C(=O)[O-]	307939714	572804245	/nfs/dbraw/zinc/80/42/45/572804245.db2.gz	UZAHJUBBFMTLHK-YVMONPNESA-N	0	0	167.208	0.630	10	30		ACEERN
C=C[C@@H]1C(=O)O[C@@H](CO)[C@H]1C=C	306880829	572804019	/nfs/dbraw/zinc/80/40/19/572804019.db2.gz	KZXSQHJZNYMMLQ-FXQIFTODSA-N	0	0	168.192	0.509	10	30		ACEERN
N#CCCC(=O)NC1CC1	49804437	572804165	/nfs/dbraw/zinc/80/41/65/572804165.db2.gz	UYVKZWCTQUZLHT-UHFFFAOYSA-N	0	0	138.170	0.569	10	30		ACEERN
C=C[C@@H](O)[C@@H]1C=CS(=O)(=O)C1	306881197	572804290	/nfs/dbraw/zinc/80/42/90/572804290.db2.gz	LRUFZVMPMRMWRX-RNFRBKRXSA-N	0	0	174.221	0.092	10	30		ACEERN
C=CCOCCCONC(C)=O	307940578	572804318	/nfs/dbraw/zinc/80/43/18/572804318.db2.gz	BOYKEMASMYJIGK-UHFFFAOYSA-N	0	0	173.212	0.647	10	30		ACEERN
Cn1ccnc1-c1n[nH]nc1C#N	257571035	572804323	/nfs/dbraw/zinc/80/43/23/572804323.db2.gz	GOVHEJSGKYPQBP-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
C=C(C[NH2+][C@@H]1C[C@H]1C)C(=O)[O-]	235277467	572804346	/nfs/dbraw/zinc/80/43/46/572804346.db2.gz	SQNZXLLLVMMPIU-IYSWYEEDSA-N	0	0	155.197	0.625	10	30		ACEERN
COC(C[C@H](O)[C@@H]1O[C@H]1C)OC	307933161	572804359	/nfs/dbraw/zinc/80/43/59/572804359.db2.gz	DSMQHOJJEJHYMU-VMHSAVOQSA-N	0	0	176.212	0.144	10	30		ACEERN
CC#CC[C@@H](O)[C@]1(OC)CCOC1	306878165	572804388	/nfs/dbraw/zinc/80/43/88/572804388.db2.gz	CYYNPPAZZOIHSK-ZJUUUORDSA-N	0	0	184.235	0.566	10	30		ACEERN
COC(C[C@H](O)[C@H]1O[C@H]1C)OC	307933160	572804494	/nfs/dbraw/zinc/80/44/94/572804494.db2.gz	DSMQHOJJEJHYMU-HAFWLYHUSA-N	0	0	176.212	0.144	10	30		ACEERN
N#CCNC(=O)CC1CC1	49730536	572804498	/nfs/dbraw/zinc/80/44/98/572804498.db2.gz	KJEDEUOUVMGVCE-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
CNC(=O)C[C@H](C)C#N	49804398	572804506	/nfs/dbraw/zinc/80/45/06/572804506.db2.gz	KMNCFMSUEZPATI-YFKPBYRVSA-N	0	0	126.159	0.282	10	30		ACEERN
C#CCC(=O)NC[C@H]1CCC[C@H]1CO	236517212	572804507	/nfs/dbraw/zinc/80/45/07/572804507.db2.gz	MJIUKARURGNJQQ-ZJUUUORDSA-N	0	0	195.262	0.535	10	30		ACEERN
C=CCO[C@@H](C)C(=O)NCC#N	307947500	572804567	/nfs/dbraw/zinc/80/45/67/572804567.db2.gz	LAJHUOYQVSRTHH-ZETCQYMHSA-N	0	0	168.196	0.217	10	30		ACEERN
CC#CC(=O)NC1=NN(C)[C@@H](C)C1	306815002	572804587	/nfs/dbraw/zinc/80/45/87/572804587.db2.gz	BTQGOBIBNIYEBO-ZETCQYMHSA-N	0	0	179.223	0.163	10	30		ACEERN
C=CC[N@H+]1C[C@@H](C)[C@H](C(=O)[O-])C1	235358280	572804997	/nfs/dbraw/zinc/80/49/97/572804997.db2.gz	MLOPCGAQFWQJCC-HTQZYQBOSA-N	0	0	169.224	0.825	10	30		ACEERN
C[C@H](CC#N)C1OCCO1	49804458	572805048	/nfs/dbraw/zinc/80/50/48/572805048.db2.gz	IHGCUYCWUKCKOK-ZCFIWIBFSA-N	0	0	141.170	0.909	10	30		ACEERN
CCOCCNC(=O)CCCS	308133294	572805088	/nfs/dbraw/zinc/80/50/88/572805088.db2.gz	YQYLVIFCZXGQTC-UHFFFAOYSA-N	0	0	191.296	0.849	10	30		ACEERN
C=CCOCCNC(=O)C(F)F	307941572	572805151	/nfs/dbraw/zinc/80/51/51/572805151.db2.gz	CKNHYEYJRHSFNN-UHFFFAOYSA-N	0	0	179.166	0.570	10	30		ACEERN
CC(C)(C)OCC(=O)OCC#N	307941815	572805222	/nfs/dbraw/zinc/80/52/22/572805222.db2.gz	COIWEWZORWALRR-UHFFFAOYSA-N	0	0	171.196	0.868	10	30		ACEERN
C[C@H](O)C#C/C=C1\OCO[C@H]1C	307941696	572805465	/nfs/dbraw/zinc/80/54/65/572805465.db2.gz	ONGZEBLTPGZYQN-YBXZGVKSSA-N	0	0	168.192	0.647	10	30		ACEERN
C=C(Cl)C[NH2+]C[C@H](O)C(F)F	236519949	572805551	/nfs/dbraw/zinc/80/55/51/572805551.db2.gz	PMUXZENQIWJYAV-YFKPBYRVSA-N	0	0	185.601	0.955	10	30		ACEERN
C=CCN1CCN(C)C[C@@H]1CC#N	250423204	572805642	/nfs/dbraw/zinc/80/56/42/572805642.db2.gz	ZSICRRQAAZEXQN-JTQLQIEISA-N	0	0	179.267	0.702	10	30		ACEERN
C[C@]12C[C@H]1C(=O)N(CCC#N)C2=O	713524812	572805770	/nfs/dbraw/zinc/80/57/70/572805770.db2.gz	ASOYYNRRCJOOPJ-RCOVLWMOSA-N	0	0	178.191	0.295	10	30		ACEERN
CC(CCO)=NN[C@@H](C)C(F)F	307941744	572805840	/nfs/dbraw/zinc/80/58/40/572805840.db2.gz	CRCJRWBBQVDZPC-LURJTMIESA-N	0	0	180.198	0.988	10	30		ACEERN
C[C@@H]1SCC[C@]1(C#N)OCCO	235359736	572805848	/nfs/dbraw/zinc/80/58/48/572805848.db2.gz	VMJJTIGLFKXRCV-JGVFFNPUSA-N	0	0	187.264	0.783	10	30		ACEERN
CNC(=O)[C@@H](C)CC#N	49804396	572805892	/nfs/dbraw/zinc/80/58/92/572805892.db2.gz	XASHAQPCAZBUHH-YFKPBYRVSA-N	0	0	126.159	0.282	10	30		ACEERN
N#Cc1c(N)ccc2c1[C@H]([NH3+])CO2	713758337	572805906	/nfs/dbraw/zinc/80/59/06/572805906.db2.gz	AMQHWWVXGIYIBA-SSDOTTSWSA-N	0	0	175.191	0.533	10	30		ACEERN
C[C@@H]1CSCC1=NNCCCO	307941798	572805937	/nfs/dbraw/zinc/80/59/37/572805937.db2.gz	CSVBXUPIWWAQMY-SSDOTTSWSA-N	0	0	188.296	0.697	10	30		ACEERN
N#Cc1c(N)ccc2c1[C@@H]([NH3+])CO2	713758350	572806141	/nfs/dbraw/zinc/80/61/41/572806141.db2.gz	AMQHWWVXGIYIBA-ZETCQYMHSA-N	0	0	175.191	0.533	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@H](C)CC	307941806	572806211	/nfs/dbraw/zinc/80/62/11/572806211.db2.gz	CTKJWOYDPGGWMQ-SFYZADRCSA-N	0	0	171.240	0.696	10	30		ACEERN
C/C=C\C(=O)CCCS(C)(=O)=O	307941237	572806260	/nfs/dbraw/zinc/80/62/60/572806260.db2.gz	YSNTVBFFCQTMFT-HYXAFXHYSA-N	0	0	190.264	0.956	10	30		ACEERN
C=C(Cl)COC(=O)CC(=O)NC	307941593	572806451	/nfs/dbraw/zinc/80/64/51/572806451.db2.gz	YKBFAUKBKCZWLU-UHFFFAOYSA-N	0	0	191.614	0.418	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CCC=O	307947607	572806460	/nfs/dbraw/zinc/80/64/60/572806460.db2.gz	LGRQWAPYQJTNFB-QMMMGPOBSA-N	0	0	167.208	0.494	10	30		ACEERN
N#CCC1OCCCO1	49804402	572806631	/nfs/dbraw/zinc/80/66/31/572806631.db2.gz	GEIYSHKFBZBVED-UHFFFAOYSA-N	0	0	127.143	0.663	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)C(C)(C)C1	306829445	572806649	/nfs/dbraw/zinc/80/66/49/572806649.db2.gz	JVLLQEZTVHJXDR-MRVPVSSYSA-N	0	0	183.251	0.792	10	30		ACEERN
C#C[C@H](CC)NC(=O)CCC=O	307947606	572806711	/nfs/dbraw/zinc/80/67/11/572806711.db2.gz	LGRQWAPYQJTNFB-MRVPVSSYSA-N	0	0	167.208	0.494	10	30		ACEERN
C#CC(=O)N1CC[C@H](CO)[C@H]1CC	306803271	572806735	/nfs/dbraw/zinc/80/67/35/572806735.db2.gz	VSOHPAHESWHIPS-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C[C@H]1CSCC1=NNCCCO	307941800	572806796	/nfs/dbraw/zinc/80/67/96/572806796.db2.gz	CSVBXUPIWWAQMY-ZETCQYMHSA-N	0	0	188.296	0.697	10	30		ACEERN
N#CCCNCc1ncc[nH]1	49714767	572806800	/nfs/dbraw/zinc/80/68/00/572806800.db2.gz	ZXTJVMBICSWNNL-UHFFFAOYSA-N	0	0	150.185	0.413	10	30		ACEERN
C[C@H](O)C#C/C=C1\OCO[C@@H]1C	307941695	572806824	/nfs/dbraw/zinc/80/68/24/572806824.db2.gz	ONGZEBLTPGZYQN-DNQIDNJZSA-N	0	0	168.192	0.647	10	30		ACEERN
C=CC[C@@H]1OC(=O)N[C@@H]1[C@H](C)O	306800874	572806840	/nfs/dbraw/zinc/80/68/40/572806840.db2.gz	PRQAIRJFHXGTEJ-LYFYHCNISA-N	0	0	171.196	0.420	10	30		ACEERN
C=CCCCNC(=O)C(=O)OC	307941528	572807037	/nfs/dbraw/zinc/80/70/37/572807037.db2.gz	ABBFJQZBZBSVAP-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
CC(CCO)=NN[C@H](C)C(F)F	307941747	572807056	/nfs/dbraw/zinc/80/70/56/572807056.db2.gz	CRCJRWBBQVDZPC-ZCFIWIBFSA-N	0	0	180.198	0.988	10	30		ACEERN
C=C(C)[C@H]1CC[C@](C)([C@@H](O)CO)O1	306810244	572807080	/nfs/dbraw/zinc/80/70/80/572807080.db2.gz	UACOJPJGRUTLJR-KXUCPTDWSA-N	0	0	186.251	0.853	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@H](C)CC	307941808	572807083	/nfs/dbraw/zinc/80/70/83/572807083.db2.gz	CTKJWOYDPGGWMQ-YUMQZZPRSA-N	0	0	171.240	0.696	10	30		ACEERN
CC(C)NC(=O)CCC#N	49804444	572807096	/nfs/dbraw/zinc/80/70/96/572807096.db2.gz	MZOQCQXIJGUMRT-UHFFFAOYSA-N	0	0	140.186	0.815	10	30		ACEERN
C#CC(=O)N1CCS[C@H](CC)C1	306841625	572807197	/nfs/dbraw/zinc/80/71/97/572807197.db2.gz	FMAAMXXSBDOYFW-MRVPVSSYSA-N	0	0	183.276	0.974	10	30		ACEERN
CNC(=O)C[C@@H](C)C#N	49804399	572807313	/nfs/dbraw/zinc/80/73/13/572807313.db2.gz	KMNCFMSUEZPATI-RXMQYKEDSA-N	0	0	126.159	0.282	10	30		ACEERN
C#CCN1CCSCC1=O	167788525	572807373	/nfs/dbraw/zinc/80/73/73/572807373.db2.gz	RPJOEYLAPGHSDV-UHFFFAOYSA-N	0	0	155.222	0.195	10	30		ACEERN
[NH3+]CCCCC#CC#CCCC(=O)[O-]	238555687	572807474	/nfs/dbraw/zinc/80/74/74/572807474.db2.gz	MXCIBMJSRAQYNE-UHFFFAOYSA-N	0	0	193.246	0.987	10	30		ACEERN
CCc1ncc(C#N)c(OC)n1	75085253	572807630	/nfs/dbraw/zinc/80/76/30/572807630.db2.gz	GDGFGDWRAZFZES-UHFFFAOYSA-N	0	0	163.180	0.919	10	30		ACEERN
C#C[C@@H](O)c1cc(OC)ns1	306894463	572807639	/nfs/dbraw/zinc/80/76/39/572807639.db2.gz	LDQIRNUIXWXFPM-RXMQYKEDSA-N	0	0	169.205	0.818	10	30		ACEERN
CC#C[C@@H](O)[C@H](C)COC	306847861	572807644	/nfs/dbraw/zinc/80/76/44/572807644.db2.gz	KPDJHJWZEVVCJB-HTQZYQBOSA-N	0	0	142.198	0.653	10	30		ACEERN
C=CC[C@H]1C(=O)OCC[C@@H]1O	196693296	572807723	/nfs/dbraw/zinc/80/77/23/572807723.db2.gz	WQUAULGCIJIDGH-RQJHMYQMSA-N	0	0	156.181	0.487	10	30		ACEERN
COCCCc1ncc(C#N)c(N)n1	83441159	572807706	/nfs/dbraw/zinc/80/77/06/572807706.db2.gz	WNORLSRSOQNZLT-UHFFFAOYSA-N	0	0	192.222	0.509	10	30		ACEERN
CO[C@H](C)CC(=O)N[C@@H](C)C#N	308137504	572807771	/nfs/dbraw/zinc/80/77/71/572807771.db2.gz	FFEAWLXZRVZFIN-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
CC(C)(C)C[C@H](O)C(=O)NCC#N	308138662	572807948	/nfs/dbraw/zinc/80/79/48/572807948.db2.gz	GZGUFSZHKAZASC-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
COc1cnc(C)nc1C#N	75085047	572808075	/nfs/dbraw/zinc/80/80/75/572808075.db2.gz	MZSFIRNWLJPMTK-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
C[C@H](C#N)CC1OCCO1	49804459	572808102	/nfs/dbraw/zinc/80/81/02/572808102.db2.gz	YNURRSMKYSYTGD-LURJTMIESA-N	0	0	141.170	0.909	10	30		ACEERN
C=CCO[C@@H](C)C(=O)NCCF	307944310	572812985	/nfs/dbraw/zinc/81/29/85/572812985.db2.gz	GSXKQDAPDPVYKX-ZETCQYMHSA-N	0	0	175.203	0.663	10	30		ACEERN
COC1=C[C@H]2C=CC(=O)[C@H]12	196685163	572808175	/nfs/dbraw/zinc/80/81/75/572808175.db2.gz	GLJNSSRHASKMGI-SVGQVSJJSA-N	0	0	136.150	0.902	10	30		ACEERN
COc1nc(C)c(OC)c(C#N)n1	75085820	572808227	/nfs/dbraw/zinc/80/82/27/572808227.db2.gz	NNEIRBYMXZHAAF-UHFFFAOYSA-N	0	0	179.179	0.674	10	30		ACEERN
COc1nn(C)c(C)c1C#N	75085051	572808232	/nfs/dbraw/zinc/80/82/32/572808232.db2.gz	MUSVFZWYBRZHLO-UHFFFAOYSA-N	0	0	151.169	0.609	10	30		ACEERN
C/C=C\[C@@H](O)C#C[C@@H](O)/C=C/C	307942999	572808284	/nfs/dbraw/zinc/80/82/84/572808284.db2.gz	QUVPYYXBNNSSNY-UQGYXKRDSA-N	0	0	166.220	0.864	10	30		ACEERN
C#CCCNC(=O)C[C@H](C)OC	308138067	572808460	/nfs/dbraw/zinc/80/84/60/572808460.db2.gz	FORBZTVDPKNMMS-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
CC[C@H](C#N)OC(COC)COC	308134253	572817006	/nfs/dbraw/zinc/81/70/06/572817006.db2.gz	HGMXRXMRQHASSA-MRVPVSSYSA-N	0	0	187.239	0.967	10	30		ACEERN
C#CCCC(=O)NCCOCC	308138607	572808514	/nfs/dbraw/zinc/80/85/14/572808514.db2.gz	FXABMXQHWKTTOC-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
C=CC[C@H]1C(=O)OCC[C@H]1O	196693275	572808602	/nfs/dbraw/zinc/80/86/02/572808602.db2.gz	WQUAULGCIJIDGH-RNFRBKRXSA-N	0	0	156.181	0.487	10	30		ACEERN
COc1cnc2c(n1)c(C#N)cn2C	75086493	572810991	/nfs/dbraw/zinc/81/09/91/572810991.db2.gz	HMUFOKCRJPAVIR-UHFFFAOYSA-N	0	0	188.190	0.849	10	30		ACEERN
C#C[C@H](OC(=O)[C@H](C)O)C1CC1	307947643	572808732	/nfs/dbraw/zinc/80/87/32/572808732.db2.gz	LIUUNAUIIIDASM-XPUUQOCRSA-N	0	0	168.192	0.322	10	30		ACEERN
C#CCON[C@@H]1CCn2ccnc21	306846819	572808747	/nfs/dbraw/zinc/80/87/47/572808747.db2.gz	KJTVKKYEPRNYLC-MRVPVSSYSA-N	0	0	177.207	0.482	10	30		ACEERN
C#CC[C@H](C)NC(=O)NCC=C	307942191	572808754	/nfs/dbraw/zinc/80/87/54/572808754.db2.gz	CVDDJEPRDCXAFN-QMMMGPOBSA-N	0	0	166.224	0.883	10	30		ACEERN
C/C=C\[C@H](O)C#C[C@H](O)/C=C\C	307942995	572808786	/nfs/dbraw/zinc/80/87/86/572808786.db2.gz	QUVPYYXBNNSSNY-LNYFIEMMSA-N	0	0	166.220	0.864	10	30		ACEERN
C#CCCC(=O)O[C@@H](C)C(C)=O	307943017	572808826	/nfs/dbraw/zinc/80/88/26/572808826.db2.gz	DZBWRHXXDLPMHS-QMMMGPOBSA-N	0	0	168.192	0.921	10	30		ACEERN
C#CCCNC(=O)CC(C)(C)O	307943357	572808885	/nfs/dbraw/zinc/80/88/85/572808885.db2.gz	FJUGCSAXUUIERF-UHFFFAOYSA-N	0	0	169.224	0.287	10	30		ACEERN
C=CCSCC(=O)N[C@@H](C)C#N	308138051	572808959	/nfs/dbraw/zinc/80/89/59/572808959.db2.gz	FNTXFOCRJJVEIZ-ZETCQYMHSA-N	0	0	184.264	0.934	10	30		ACEERN
CC#CC(=O)N1C[C@H](O)CC[C@@H]1C	306853415	572809013	/nfs/dbraw/zinc/80/90/13/572809013.db2.gz	UAUKTSMQWFPZLW-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CCCNC(=O)C[C@@H](C)OC	308138063	572809148	/nfs/dbraw/zinc/80/91/48/572809148.db2.gz	FORBZTVDPKNMMS-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
COc1oncc1C#N	75084996	572809173	/nfs/dbraw/zinc/80/91/73/572809173.db2.gz	CVCACAQBLUTRPT-UHFFFAOYSA-N	0	0	124.099	0.555	10	30		ACEERN
C=CC[C@@H]1C(=O)OCC[C@H]1O	196693289	572809196	/nfs/dbraw/zinc/80/91/96/572809196.db2.gz	WQUAULGCIJIDGH-NKWVEPMBSA-N	0	0	156.181	0.487	10	30		ACEERN
COc1nc(C)nc(C#N)c1C	75085245	572809245	/nfs/dbraw/zinc/80/92/45/572809245.db2.gz	PMMSFVHVBSKBKF-UHFFFAOYSA-N	0	0	163.180	0.974	10	30		ACEERN
COc1ncnc(C#N)c1C	75085045	572809380	/nfs/dbraw/zinc/80/93/80/572809380.db2.gz	VDEOAOQBGHQVKS-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
C#CCO[N-]C(=O)C[NH2+]C(C)(C)C	308138366	572809385	/nfs/dbraw/zinc/80/93/85/572809385.db2.gz	GUZXYWJSWBBBCO-UHFFFAOYSA-N	0	0	184.239	0.056	10	30		ACEERN
COCC[C@@](C)(C#N)NC(C)=O	308138592	572809422	/nfs/dbraw/zinc/80/94/22/572809422.db2.gz	FVUHTMOULBNVFP-QMMMGPOBSA-N	0	0	170.212	0.441	10	30		ACEERN
C=CC[C@@H]1C(=O)OCC[C@@H]1O	196693308	572809430	/nfs/dbraw/zinc/80/94/30/572809430.db2.gz	WQUAULGCIJIDGH-BQBZGAKWSA-N	0	0	156.181	0.487	10	30		ACEERN
CC(C)(C)C[C@@H](O)C(=O)NCC#N	308138661	572809433	/nfs/dbraw/zinc/80/94/33/572809433.db2.gz	GZGUFSZHKAZASC-SSDOTTSWSA-N	0	0	184.239	0.423	10	30		ACEERN
C=CCN(C)C(=O)c1cnon1	308138517	572809446	/nfs/dbraw/zinc/80/94/46/572809446.db2.gz	FPVSVZBKZSVKBE-UHFFFAOYSA-N	0	0	167.168	0.328	10	30		ACEERN
C/C=C\[C@H](O)C#C[C@H](O)/C=C/C	307942997	572809494	/nfs/dbraw/zinc/80/94/94/572809494.db2.gz	QUVPYYXBNNSSNY-QQMKGDIISA-N	0	0	166.220	0.864	10	30		ACEERN
COc1nc(C)nc(C)c1C#N	75085251	572809509	/nfs/dbraw/zinc/80/95/09/572809509.db2.gz	CKZXGHHVFKDGPO-UHFFFAOYSA-N	0	0	163.180	0.974	10	30		ACEERN
COC1=C[C@@H]2C=CC(=O)[C@@H]12	196685186	572809579	/nfs/dbraw/zinc/80/95/79/572809579.db2.gz	GLJNSSRHASKMGI-XNCJUZBTSA-N	0	0	136.150	0.902	10	30		ACEERN
COCC[C@](C)(C#N)NC(C)=O	308138591	572809594	/nfs/dbraw/zinc/80/95/94/572809594.db2.gz	FVUHTMOULBNVFP-MRVPVSSYSA-N	0	0	170.212	0.441	10	30		ACEERN
COc1nc(C)c(C)c(C#N)n1	75085248	572809652	/nfs/dbraw/zinc/80/96/52/572809652.db2.gz	WPNXOVZKAQDJDN-UHFFFAOYSA-N	0	0	163.180	0.974	10	30		ACEERN
C=C(C(C)C)[C@H](O)CCO	196690805	572809665	/nfs/dbraw/zinc/80/96/65/572809665.db2.gz	AEYYFONPQKUGFB-MRVPVSSYSA-N	0	0	144.214	0.942	10	30		ACEERN
COC1=C[C@H]2C=CC(=O)[C@@H]12	196685181	572809891	/nfs/dbraw/zinc/80/98/91/572809891.db2.gz	GLJNSSRHASKMGI-XRGYYRRGSA-N	0	0	136.150	0.902	10	30		ACEERN
C=C[C@H](O)[C@H]1C[C@H]2CCC(=O)N2C1	306810265	572809944	/nfs/dbraw/zinc/80/99/44/572809944.db2.gz	UCCYIFPJJHLJKL-YIZRAAEISA-N	0	0	181.235	0.544	10	30		ACEERN
CO[C@H](C)CC(=O)N[C@H](C)C#N	308137508	572810009	/nfs/dbraw/zinc/81/00/09/572810009.db2.gz	FFEAWLXZRVZFIN-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
C[C@@H]1OC(CC=O)O[C@H]1C	196697899	572810058	/nfs/dbraw/zinc/81/00/58/572810058.db2.gz	IQJWRVLGKIQBRO-WDSKDSINSA-N	0	0	144.170	0.725	10	30		ACEERN
C#C[C@@H](OC(=O)[C@@H](C)O)C1CC1	307947640	572810075	/nfs/dbraw/zinc/81/00/75/572810075.db2.gz	LIUUNAUIIIDASM-HTRCEHHLSA-N	0	0	168.192	0.322	10	30		ACEERN
CCc1ncnc(OC)c1C#N	75085249	572810078	/nfs/dbraw/zinc/81/00/78/572810078.db2.gz	UOHRRAVTLYIBMB-UHFFFAOYSA-N	0	0	163.180	0.919	10	30		ACEERN
COc1ncc(OC)c(C#N)n1	75085259	572810084	/nfs/dbraw/zinc/81/00/84/572810084.db2.gz	KTNBLMLQMSFJQI-UHFFFAOYSA-N	0	0	165.152	0.365	10	30		ACEERN
CCOCCC=NNCCCO	308137047	572810111	/nfs/dbraw/zinc/81/01/11/572810111.db2.gz	DZBFMXSNPUCZQV-UHFFFAOYSA-N	0	0	174.244	0.371	10	30		ACEERN
CO[C@@H](C)CC(=O)N[C@@H](C)C#N	308137502	572810135	/nfs/dbraw/zinc/81/01/35/572810135.db2.gz	FFEAWLXZRVZFIN-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
C[C@H]1OC(CC=O)O[C@@H]1C	196697908	572810188	/nfs/dbraw/zinc/81/01/88/572810188.db2.gz	IQJWRVLGKIQBRO-PHDIDXHHSA-N	0	0	144.170	0.725	10	30		ACEERN
Cn1cc(C#N)c(Cl)n1	75085021	572810237	/nfs/dbraw/zinc/81/02/37/572810237.db2.gz	XWWHYWSPQZQDHG-UHFFFAOYSA-N	0	0	141.561	0.945	10	30		ACEERN
CC#C[C@H](O)C[C@H]1C=CC[C@@H]1O	196699373	572810251	/nfs/dbraw/zinc/81/02/51/572810251.db2.gz	AKCWQHBCFACCDF-UTLUCORTSA-N	0	0	166.220	0.698	10	30		ACEERN
COc1n[nH]cc1C#N	75084994	572810275	/nfs/dbraw/zinc/81/02/75/572810275.db2.gz	GGMOPIOQXJPDRK-UHFFFAOYSA-N	0	0	123.115	0.290	10	30		ACEERN
OCC#CCCCC1OCCO1	196694110	572810431	/nfs/dbraw/zinc/81/04/31/572810431.db2.gz	NYKGKMWDIZBAJK-UHFFFAOYSA-N	0	0	170.208	0.525	10	30		ACEERN
C=C(C(C)C)[C@@H](O)CCO	196690812	572810439	/nfs/dbraw/zinc/81/04/39/572810439.db2.gz	AEYYFONPQKUGFB-QMMMGPOBSA-N	0	0	144.214	0.942	10	30		ACEERN
N#C[C@@H]1CCOCC[C@@H]1O	23699518	572810448	/nfs/dbraw/zinc/81/04/48/572810448.db2.gz	CVNZTVRFAXCSSV-BQBZGAKWSA-N	0	0	141.170	0.297	10	30		ACEERN
CN1CCN(CC(C)(C)C#N)CC1	49805727	572810478	/nfs/dbraw/zinc/81/04/78/572810478.db2.gz	BQWDGKBIAFTCPW-UHFFFAOYSA-N	0	0	181.283	0.784	10	30		ACEERN
CC(=O)CCN(CCO)CCC#N	308137360	572810511	/nfs/dbraw/zinc/81/05/11/572810511.db2.gz	GCJINNJEIIDWTL-UHFFFAOYSA-N	0	0	184.239	0.173	10	30		ACEERN
COc1nc(C)c(C#N)c(OC)n1	75085822	572810552	/nfs/dbraw/zinc/81/05/52/572810552.db2.gz	JZEHWYKGRKURAX-UHFFFAOYSA-N	0	0	179.179	0.674	10	30		ACEERN
C#C[C@@H](OC(=O)[C@H](C)O)C1CC1	307947641	572810722	/nfs/dbraw/zinc/81/07/22/572810722.db2.gz	LIUUNAUIIIDASM-POYBYMJQSA-N	0	0	168.192	0.322	10	30		ACEERN
C=CCNC(=S)NNC(C)(C)C	307942182	572810796	/nfs/dbraw/zinc/81/07/96/572810796.db2.gz	DEGFPCXPEUGTEP-UHFFFAOYSA-N	0	0	187.312	0.940	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NOCCO	308138682	572811664	/nfs/dbraw/zinc/81/16/64/572811664.db2.gz	HARFDJFUGGKSIY-QMMMGPOBSA-N	0	0	187.239	0.629	10	30		ACEERN
CCc1nc(OC)nc(OC)c1C#N	75086764	572811405	/nfs/dbraw/zinc/81/14/05/572811405.db2.gz	PBHNNKIMTDCVIA-UHFFFAOYSA-N	0	0	193.206	0.928	10	30		ACEERN
CC[C@@H](C)C(=O)[C@@H](C#N)C(N)=O	307944135	572811436	/nfs/dbraw/zinc/81/14/36/572811436.db2.gz	GLGBABWFSGSYSS-PHDIDXHHSA-N	0	0	168.196	0.227	10	30		ACEERN
C[C@H](C(N)=O)N(C)CCCC#N	307944998	572811615	/nfs/dbraw/zinc/81/16/15/572811615.db2.gz	HSWSZPGMJSVCHH-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
C#C[C@H](O)[C@]1(OCC)CCOC1	306874516	572811756	/nfs/dbraw/zinc/81/17/56/572811756.db2.gz	ALTHMERDNASFNZ-IUCAKERBSA-N	0	0	170.208	0.176	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)OCC(N)=O	308133697	572811767	/nfs/dbraw/zinc/81/17/67/572811767.db2.gz	CSYLAKANGHBWTE-BQBZGAKWSA-N	0	0	185.223	0.473	10	30		ACEERN
C#CCCN1CC(=O)N(CC)C1	306860818	572811778	/nfs/dbraw/zinc/81/17/78/572811778.db2.gz	FFYIWASEHYPUFW-UHFFFAOYSA-N	0	0	166.224	0.131	10	30		ACEERN
CC[C@@H](C)C(=O)[C@H](C#N)C(N)=O	307944136	572811862	/nfs/dbraw/zinc/81/18/62/572811862.db2.gz	GLGBABWFSGSYSS-RITPCOANSA-N	0	0	168.196	0.227	10	30		ACEERN
C[C@@H](C#N)CN(C)CC[S@](C)=O	307944790	572811891	/nfs/dbraw/zinc/81/18/91/572811891.db2.gz	HLJXIJRVOHMJLE-UFBFGSQYSA-N	0	0	188.296	0.456	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NOCCO	308138681	572811908	/nfs/dbraw/zinc/81/19/08/572811908.db2.gz	HARFDJFUGGKSIY-MRVPVSSYSA-N	0	0	187.239	0.629	10	30		ACEERN
C=C[C@H](C)Sc1n[nH]c(CO)n1	307943926	572811909	/nfs/dbraw/zinc/81/19/09/572811909.db2.gz	GDZUJSPWEWKGPU-YFKPBYRVSA-N	0	0	185.252	0.964	10	30		ACEERN
N#Cc1cccc2c1S(=O)(=O)CC2	75086766	572811923	/nfs/dbraw/zinc/81/19/23/572811923.db2.gz	WYOYEAHUARQSTL-UHFFFAOYSA-N	0	0	193.227	0.888	10	30		ACEERN
C[C@H](C#N)C[N@H+](C)CC1COC1	307943967	572812035	/nfs/dbraw/zinc/81/20/35/572812035.db2.gz	GGJGTDBGBSRWGQ-MRVPVSSYSA-N	0	0	168.240	0.724	10	30		ACEERN
CC[C@@H](C#N)NC[C@H]1CN(C)CCO1	85790793	572812045	/nfs/dbraw/zinc/81/20/45/572812045.db2.gz	ACUVNGZLHJYPIH-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C=C[C@@H](C)Sc1n[nH]c(CO)n1	307943925	572812123	/nfs/dbraw/zinc/81/21/23/572812123.db2.gz	GDZUJSPWEWKGPU-RXMQYKEDSA-N	0	0	185.252	0.964	10	30		ACEERN
C=C[C@@H](O)C[C@@H]1OC(=O)O[C@H]1C	306882215	572812142	/nfs/dbraw/zinc/81/21/42/572812142.db2.gz	NEALNWHXENORRM-XVMARJQXSA-N	0	0	172.180	0.847	10	30		ACEERN
C#CCNC(=O)[C@H](C)OCC=C	307947653	572812160	/nfs/dbraw/zinc/81/21/60/572812160.db2.gz	LJCJVEJGXZQRIW-QMMMGPOBSA-N	0	0	167.208	0.327	10	30		ACEERN
CC[C@H](C)C(=O)[C@H](C#N)C(N)=O	307944137	572812175	/nfs/dbraw/zinc/81/21/75/572812175.db2.gz	GLGBABWFSGSYSS-WDSKDSINSA-N	0	0	168.196	0.227	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H]1CN(C)CCO1	85790789	572812181	/nfs/dbraw/zinc/81/21/81/572812181.db2.gz	ACUVNGZLHJYPIH-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CC[C@@H](C)C(C)N=NCC(N)=O	307945434	572812200	/nfs/dbraw/zinc/81/22/00/572812200.db2.gz	IIFROMFFXKGYCR-ZCFIWIBFSA-N	0	0	171.244	0.483	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)OCC(N)=O	308133698	572812283	/nfs/dbraw/zinc/81/22/83/572812283.db2.gz	CSYLAKANGHBWTE-NKWVEPMBSA-N	0	0	185.223	0.473	10	30		ACEERN
C=CCNC(=O)N(C)[C@H](C)CO	307945051	572812288	/nfs/dbraw/zinc/81/22/88/572812288.db2.gz	HWOSAGAONYXJMM-SSDOTTSWSA-N	0	0	172.228	0.195	10	30		ACEERN
CC(C)(C)[C@H](C#N)OC(=O)CO	307944711	572812311	/nfs/dbraw/zinc/81/23/11/572812311.db2.gz	HFIUVZYDAXMYHO-LURJTMIESA-N	0	0	171.196	0.460	10	30		ACEERN
CC(C)(C)[C@H](CO)C(=O)OCC#N	308139492	572812405	/nfs/dbraw/zinc/81/24/05/572812405.db2.gz	HONOLTCRVOSONE-SSDOTTSWSA-N	0	0	185.223	0.708	10	30		ACEERN
C[C@H](C#N)CC(=O)N1CCN(C)CC1	49811539	572814127	/nfs/dbraw/zinc/81/41/27/572814127.db2.gz	IBSRGOOLVCOXGT-VIFPVBQESA-N	0	0	195.266	0.310	10	30		ACEERN
C=CCO[C@H](C)C(=O)NCCF	307944308	572812515	/nfs/dbraw/zinc/81/25/15/572812515.db2.gz	GSXKQDAPDPVYKX-SSDOTTSWSA-N	0	0	175.203	0.663	10	30		ACEERN
CC#CC(=O)N[C@H](C)COCC	308139030	572812516	/nfs/dbraw/zinc/81/25/16/572812516.db2.gz	GBENOLJQERRXKX-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CC(C)(C)[C@@H](CO)C(=O)OCC#N	308139494	572812566	/nfs/dbraw/zinc/81/25/66/572812566.db2.gz	HONOLTCRVOSONE-ZETCQYMHSA-N	0	0	185.223	0.708	10	30		ACEERN
C=CCCC[C@H](O)C(=O)OC	214002091	572812646	/nfs/dbraw/zinc/81/26/46/572812646.db2.gz	OYYVAFIUFYBJRB-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C[C@H](C#N)CNC[C@H]1CN(C)CCO1	85790871	572812651	/nfs/dbraw/zinc/81/26/51/572812651.db2.gz	OSAPFXLQHCHQHA-ZJUUUORDSA-N	0	0	197.282	0.066	10	30		ACEERN
CC(C)(C)[C@@H](C#N)OC(=O)CO	307944712	572812682	/nfs/dbraw/zinc/81/26/82/572812682.db2.gz	HFIUVZYDAXMYHO-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@@H](C#N)C[N@H+](C)CC1COC1	307943968	572812700	/nfs/dbraw/zinc/81/27/00/572812700.db2.gz	GGJGTDBGBSRWGQ-QMMMGPOBSA-N	0	0	168.240	0.724	10	30		ACEERN
C#CCOC(=O)CCC[C@H](C)O	307945098	572812897	/nfs/dbraw/zinc/81/28/97/572812897.db2.gz	HYURSVOXULQMLV-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H](C)CO	307945053	572812930	/nfs/dbraw/zinc/81/29/30/572812930.db2.gz	HWOSAGAONYXJMM-ZETCQYMHSA-N	0	0	172.228	0.195	10	30		ACEERN
C=C(C[NH2+][C@H]1CCCC[C@H]1O)C(=O)[O-]	236525326	572812937	/nfs/dbraw/zinc/81/29/37/572812937.db2.gz	JMAMLCYCEDTUPE-DTWKUNHWSA-N	0	0	199.250	0.520	10	30		ACEERN
C[C@@H](C#N)OCCn1ccnn1	307944409	572813010	/nfs/dbraw/zinc/81/30/10/572813010.db2.gz	GXXQEJANQPKEKV-ZETCQYMHSA-N	0	0	166.184	0.207	10	30		ACEERN
C#CCN(CC#C)C(=O)NC(C)C	308133510	572813129	/nfs/dbraw/zinc/81/31/29/572813129.db2.gz	COFPINSDBVBGMI-UHFFFAOYSA-N	0	0	178.235	0.673	10	30		ACEERN
C[C@H](C#N)CN(C)CC[S@](C)=O	307944787	572813173	/nfs/dbraw/zinc/81/31/73/572813173.db2.gz	HLJXIJRVOHMJLE-PELKAZGASA-N	0	0	188.296	0.456	10	30		ACEERN
C#CCNC(=O)[C@@H](C)OCC=C	307947652	572813197	/nfs/dbraw/zinc/81/31/97/572813197.db2.gz	LJCJVEJGXZQRIW-MRVPVSSYSA-N	0	0	167.208	0.327	10	30		ACEERN
COc1cnc2c(C#N)cn(C)c2n1	75086491	572813324	/nfs/dbraw/zinc/81/33/24/572813324.db2.gz	PTFNYEGXSVVKPB-UHFFFAOYSA-N	0	0	188.190	0.849	10	30		ACEERN
C=C[C@@H](C)[C@H](C)C(=O)OCC(N)=O	308133700	572813349	/nfs/dbraw/zinc/81/33/49/572813349.db2.gz	CSYLAKANGHBWTE-RQJHMYQMSA-N	0	0	185.223	0.473	10	30		ACEERN
N#Cc1cccc2c1CCS2(=O)=O	75086768	572813395	/nfs/dbraw/zinc/81/33/95/572813395.db2.gz	BVRWJPBMHYKQCW-UHFFFAOYSA-N	0	0	193.227	0.888	10	30		ACEERN
CC#CC(=O)N1C[C@@H](O)C[C@@H](C)C1	306888307	572813422	/nfs/dbraw/zinc/81/34/22/572813422.db2.gz	RVWMCXGOIOGVJA-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)N[C@@H](C)COCC	308139031	572813431	/nfs/dbraw/zinc/81/34/31/572813431.db2.gz	GBENOLJQERRXKX-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
N#Cc1ccc2c(c1)CCS2(=O)=O	75086770	572813611	/nfs/dbraw/zinc/81/36/11/572813611.db2.gz	TYHMAVHQRWOBDN-UHFFFAOYSA-N	0	0	193.227	0.888	10	30		ACEERN
C#CC(=O)N1CC[C@@H](CO)[C@@H]1CC	306803270	572813665	/nfs/dbraw/zinc/81/36/65/572813665.db2.gz	VSOHPAHESWHIPS-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C[C@@H](C)[C@@H](C)C(=O)OCC(N)=O	308133699	572813735	/nfs/dbraw/zinc/81/37/35/572813735.db2.gz	CSYLAKANGHBWTE-RNFRBKRXSA-N	0	0	185.223	0.473	10	30		ACEERN
CN(O)C(=O)c1ccncc1	34722097	572813787	/nfs/dbraw/zinc/81/37/87/572813787.db2.gz	MLPMIIROZICPPX-UHFFFAOYSA-N	0	0	152.153	0.543	10	30		ACEERN
C[C@H](C#N)CNC[C@@H]1CN(C)CCO1	85790867	572813820	/nfs/dbraw/zinc/81/38/20/572813820.db2.gz	OSAPFXLQHCHQHA-NXEZZACHSA-N	0	0	197.282	0.066	10	30		ACEERN
C[C@@H](C(N)=O)N(C)CCCC#N	307944999	572813841	/nfs/dbraw/zinc/81/38/41/572813841.db2.gz	HSWSZPGMJSVCHH-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
C=CCO[C@@H](C)C(=O)OCC#N	307943994	572813887	/nfs/dbraw/zinc/81/38/87/572813887.db2.gz	GIKMHRVYZQRFQT-ZETCQYMHSA-N	0	0	169.180	0.644	10	30		ACEERN
CC[C@@H](C)N(C)C(=O)C=NOC	307945100	572813900	/nfs/dbraw/zinc/81/39/00/572813900.db2.gz	HYVOPIKGISNEOF-SSDOTTSWSA-N	0	0	172.228	0.876	10	30		ACEERN
C[C@@H](O)COC(=O)C(C)(C)C#N	307945229	572813956	/nfs/dbraw/zinc/81/39/56/572813956.db2.gz	IBSHABIJVVFZMI-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@H](C#N)OC(=O)C(=O)C1CC1	307945318	572813960	/nfs/dbraw/zinc/81/39/60/572813960.db2.gz	IHIBYRZTYJKCPX-RXMQYKEDSA-N	0	0	167.164	0.421	10	30		ACEERN
CC[C@H](C#N)NC[C@@H]1CN(C)CCO1	85790791	572813969	/nfs/dbraw/zinc/81/39/69/572813969.db2.gz	ACUVNGZLHJYPIH-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
C=CCCNC(=O)c1cc(N)on1	308133856	572813984	/nfs/dbraw/zinc/81/39/84/572813984.db2.gz	GVSQNCBZJJREBW-UHFFFAOYSA-N	0	0	181.195	0.563	10	30		ACEERN
CCC(COC)=Nn1cncn1	307944327	572814022	/nfs/dbraw/zinc/81/40/22/572814022.db2.gz	GTGUIBBGUQSRFQ-UHFFFAOYSA-N	0	0	168.200	0.539	10	30		ACEERN
C#C[C@@H](O)[C@]1(OCC)CCOC1	306874511	572814083	/nfs/dbraw/zinc/81/40/83/572814083.db2.gz	ALTHMERDNASFNZ-BDAKNGLRSA-N	0	0	170.208	0.176	10	30		ACEERN
C[C@H](C#N)OCCn1ccnn1	307944408	572814130	/nfs/dbraw/zinc/81/41/30/572814130.db2.gz	GXXQEJANQPKEKV-SSDOTTSWSA-N	0	0	166.184	0.207	10	30		ACEERN
C#CCOC(=O)CCC[C@@H](C)O	307945096	572814173	/nfs/dbraw/zinc/81/41/73/572814173.db2.gz	HYURSVOXULQMLV-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
C[C@@H](C#N)OC(=O)C(=O)C1CC1	307945419	572814250	/nfs/dbraw/zinc/81/42/50/572814250.db2.gz	IHIBYRZTYJKCPX-YFKPBYRVSA-N	0	0	167.164	0.421	10	30		ACEERN
C=C[C@H](O)Cn1cccn1	306829244	572814509	/nfs/dbraw/zinc/81/45/09/572814509.db2.gz	JOKIDVVCBJRJNB-ZETCQYMHSA-N	0	0	138.170	0.430	10	30		ACEERN
C#Cc1cnc(C#N)cn1	306817129	572817051	/nfs/dbraw/zinc/81/70/51/572817051.db2.gz	CFVLAUARZUWJOV-UHFFFAOYSA-N	0	0	129.122	0.330	10	30		ACEERN
C#CCC[C@H](NN)c1cn[nH]c1	308134007	572814533	/nfs/dbraw/zinc/81/45/33/572814533.db2.gz	ZAGZDWSHWRWCBC-QMMMGPOBSA-N	0	0	164.212	0.328	10	30		ACEERN
COCCOC[C@H](O)[C@H](C)C#N	308134645	572814671	/nfs/dbraw/zinc/81/46/71/572814671.db2.gz	ZJSHUPYYXAWSRF-SFYZADRCSA-N	0	0	173.212	0.170	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C#N)C(C)C	308134416	572814690	/nfs/dbraw/zinc/81/46/90/572814690.db2.gz	DGVZEPRBIVQKJI-QMMMGPOBSA-N	0	0	182.223	0.199	10	30		ACEERN
C=CCC[C@@H](O)[C@@H]1CN(C)CCO1	85793727	572814710	/nfs/dbraw/zinc/81/47/10/572814710.db2.gz	OEKFASOUJJLDCA-ZJUUUORDSA-N	0	0	185.267	0.644	10	30		ACEERN
C#CCCNS(=O)(=O)[C@@H](C)CC	307946760	572814729	/nfs/dbraw/zinc/81/47/29/572814729.db2.gz	KCJUOHVGHXSECE-QMMMGPOBSA-N	0	0	189.280	0.728	10	30		ACEERN
CC[C@@H](C)C(=O)OCC(N)=NO	307946055	572814795	/nfs/dbraw/zinc/81/47/95/572814795.db2.gz	JEBILEZJAALCJD-RXMQYKEDSA-N	0	0	174.200	0.322	10	30		ACEERN
C[C@@H](C#N)CNC[C@@H]1CN(C)CCO1	85790868	572814883	/nfs/dbraw/zinc/81/48/83/572814883.db2.gz	OSAPFXLQHCHQHA-VHSXEESVSA-N	0	0	197.282	0.066	10	30		ACEERN
CC[C@H](C#N)NC[C@H]1CN(C)CCO1	85790795	572815153	/nfs/dbraw/zinc/81/51/53/572815153.db2.gz	ACUVNGZLHJYPIH-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
COCCOC[C@@H](O)[C@@H](C)C#N	308134644	572815183	/nfs/dbraw/zinc/81/51/83/572815183.db2.gz	ZJSHUPYYXAWSRF-JGVFFNPUSA-N	0	0	173.212	0.170	10	30		ACEERN
C[C@@H](C#N)CNC[C@H]1CN(C)CCO1	85790873	572815192	/nfs/dbraw/zinc/81/51/92/572815192.db2.gz	OSAPFXLQHCHQHA-UWVGGRQHSA-N	0	0	197.282	0.066	10	30		ACEERN
Cn1nnc2c(C#N)nccc21	118154913	572815227	/nfs/dbraw/zinc/81/52/27/572815227.db2.gz	AREXPWUTIYGUDR-UHFFFAOYSA-N	0	0	159.152	0.235	10	30		ACEERN
CON=C1C(=O)Oc2ccccc21	308134693	572815277	/nfs/dbraw/zinc/81/52/77/572815277.db2.gz	NDDKPCSFXMYOEE-UHFFFAOYSA-N	0	0	177.159	0.956	10	30		ACEERN
C#CCCNS(=O)(=O)[C@H](C)CC	307946759	572815410	/nfs/dbraw/zinc/81/54/10/572815410.db2.gz	KCJUOHVGHXSECE-MRVPVSSYSA-N	0	0	189.280	0.728	10	30		ACEERN
COCCOC[C@@H](O)[C@H](C)C#N	308134643	572815507	/nfs/dbraw/zinc/81/55/07/572815507.db2.gz	ZJSHUPYYXAWSRF-HTQZYQBOSA-N	0	0	173.212	0.170	10	30		ACEERN
CCC[C@H](C#N)OC(=O)[C@H](C)O	307946808	572815601	/nfs/dbraw/zinc/81/56/01/572815601.db2.gz	KESWYOUDCKEYLA-NKWVEPMBSA-N	0	0	171.196	0.603	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C#N)C(C)C	308134415	572815648	/nfs/dbraw/zinc/81/56/48/572815648.db2.gz	DGVZEPRBIVQKJI-MRVPVSSYSA-N	0	0	182.223	0.199	10	30		ACEERN
C=C[C@@]1(O)CCS(=O)(=O)[C@@H]1C	306886868	572815679	/nfs/dbraw/zinc/81/56/79/572815679.db2.gz	TWVDXATWDMHBKD-RNFRBKRXSA-N	0	0	176.237	0.111	10	30		ACEERN
C=CCCCN1CCNC[C@H]1C#N	85805329	572815737	/nfs/dbraw/zinc/81/57/37/572815737.db2.gz	YKCXMVUAVBCREB-SNVBAGLBSA-N	0	0	179.267	0.750	10	30		ACEERN
C#CCCOC(=O)[C@H](CO)C(C)C	308134430	572815761	/nfs/dbraw/zinc/81/57/61/572815761.db2.gz	DHUMAZIITWFGGT-SECBINFHSA-N	0	0	184.235	0.817	10	30		ACEERN
C#CCCC(=O)NC[C@H]1CCC[C@H]1O	236527345	572815794	/nfs/dbraw/zinc/81/57/94/572815794.db2.gz	JOYNBYZJXXICDV-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCON=C(C)c1cnn(C)c1	308134842	572815822	/nfs/dbraw/zinc/81/58/22/572815822.db2.gz	DOIRLZUPXZWUGP-UHFFFAOYSA-N	0	0	177.207	0.794	10	30		ACEERN
C#CCC(=O)NC[C@H](O)C(F)(F)F	236527192	572815867	/nfs/dbraw/zinc/81/58/67/572815867.db2.gz	PVRBHXULSBHQPC-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
CC[C@@H](C#N)OC(COC)COC	308134254	572815869	/nfs/dbraw/zinc/81/58/69/572815869.db2.gz	HGMXRXMRQHASSA-QMMMGPOBSA-N	0	0	187.239	0.967	10	30		ACEERN
CCC[C@@H](C#N)OC(=O)[C@H](C)O	307946807	572815938	/nfs/dbraw/zinc/81/59/38/572815938.db2.gz	KESWYOUDCKEYLA-BQBZGAKWSA-N	0	0	171.196	0.603	10	30		ACEERN
CCCN[C@H](CS)C(=O)OCC	308133987	572815967	/nfs/dbraw/zinc/81/59/67/572815967.db2.gz	YYKPYQZFWWCXMQ-SSDOTTSWSA-N	0	0	191.296	0.848	10	30		ACEERN
CC(C)OCCN1CCNC[C@@H]1C#N	85805400	572816129	/nfs/dbraw/zinc/81/61/29/572816129.db2.gz	WBXOVZOJUUBANB-JTQLQIEISA-N	0	0	197.282	0.209	10	30		ACEERN
C#CCCOC(=O)[C@@H](CO)C(C)C	308134431	572816157	/nfs/dbraw/zinc/81/61/57/572816157.db2.gz	DHUMAZIITWFGGT-VIFPVBQESA-N	0	0	184.235	0.817	10	30		ACEERN
CC1(C)OC/C(=C/C#CCO)O1	307945988	572816229	/nfs/dbraw/zinc/81/62/29/572816229.db2.gz	IOKHZNGYNJRIDW-YVMONPNESA-N	0	0	168.192	0.649	10	30		ACEERN
CCOCCCN1CCNC[C@@H]1C#N	85804770	572816252	/nfs/dbraw/zinc/81/62/52/572816252.db2.gz	BGLGLJKCAJWYSM-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
C=CC[C@@H]1OC(=O)N[C@H]1[C@H](C)O	306800873	572816298	/nfs/dbraw/zinc/81/62/98/572816298.db2.gz	PRQAIRJFHXGTEJ-ACZMJKKPSA-N	0	0	171.196	0.420	10	30		ACEERN
CCC[C@H](C#N)OC(=O)[C@@H](C)O	307946809	572816317	/nfs/dbraw/zinc/81/63/17/572816317.db2.gz	KESWYOUDCKEYLA-RNFRBKRXSA-N	0	0	171.196	0.603	10	30		ACEERN
C#C[C@]1(O)C[C@@H](C)O[C@H]1C	306837769	572816439	/nfs/dbraw/zinc/81/64/39/572816439.db2.gz	VZYDMQWSYLVNKL-CSMHCCOUSA-N	0	0	140.182	0.548	10	30		ACEERN
CC#C[C@H](O)[C@@H](C)COC	306847864	572816460	/nfs/dbraw/zinc/81/64/60/572816460.db2.gz	KPDJHJWZEVVCJB-YUMQZZPRSA-N	0	0	142.198	0.653	10	30		ACEERN
COCCOC[C@H](O)[C@@H](C)C#N	308134646	572816643	/nfs/dbraw/zinc/81/66/43/572816643.db2.gz	ZJSHUPYYXAWSRF-YUMQZZPRSA-N	0	0	173.212	0.170	10	30		ACEERN
CC[C@H](C)C(=O)OCC(N)=NO	307946057	572817019	/nfs/dbraw/zinc/81/70/19/572817019.db2.gz	JEBILEZJAALCJD-YFKPBYRVSA-N	0	0	174.200	0.322	10	30		ACEERN
CCCCCN1CCNC[C@H]1C#N	85805359	572816762	/nfs/dbraw/zinc/81/67/62/572816762.db2.gz	DMBUTMONZDDKIK-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
CCC[C@@H](C#N)OC(=O)[C@@H](C)O	307946810	572816956	/nfs/dbraw/zinc/81/69/56/572816956.db2.gz	KESWYOUDCKEYLA-RQJHMYQMSA-N	0	0	171.196	0.603	10	30		ACEERN
C[Si](C)(C)C#C[C@@H]1[C@H](CO)[C@@H]1CO	306841495	572816986	/nfs/dbraw/zinc/81/69/86/572816986.db2.gz	BNQXCADYIXSGFL-ILWJIGKKSA-N	0	0	198.338	0.714	10	30		ACEERN
C=C[C@H](O)[C@H]1O[C@H]1CC	306875288	572817258	/nfs/dbraw/zinc/81/72/58/572817258.db2.gz	GVTAXCQRABNDGK-LYFYHCNISA-N	0	0	128.171	0.711	10	30		ACEERN
C=C[C@H](O)[C@@H]1C=CS(=O)(=O)C1	306881198	572817368	/nfs/dbraw/zinc/81/73/68/572817368.db2.gz	LRUFZVMPMRMWRX-RQJHMYQMSA-N	0	0	174.221	0.092	10	30		ACEERN
C#CCNC(=S)NOCC(C)C	307945825	572817478	/nfs/dbraw/zinc/81/74/78/572817478.db2.gz	IVLPIAWJTKJFDU-UHFFFAOYSA-N	0	0	186.280	0.671	10	30		ACEERN
C=CCCC(=O)N1CCNC[C@H]1C#N	85806585	572817691	/nfs/dbraw/zinc/81/76/91/572817691.db2.gz	CURVZYPCANHGIC-SECBINFHSA-N	0	0	193.250	0.277	10	30		ACEERN
C=C[C@@H](C)[C@H](C)C(=O)N(C)CCO	308135798	572817658	/nfs/dbraw/zinc/81/76/58/572817658.db2.gz	FFVMQWRTRCZULY-BDAKNGLRSA-N	0	0	185.267	0.895	10	30		ACEERN
N#CCCCCN1CCNC[C@@H]1C#N	85804044	572817827	/nfs/dbraw/zinc/81/78/27/572817827.db2.gz	QVHRCDQHSZWSFG-JTQLQIEISA-N	0	0	192.266	0.478	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)N(C)CCO	308135801	572817853	/nfs/dbraw/zinc/81/78/53/572817853.db2.gz	FFVMQWRTRCZULY-DTWKUNHWSA-N	0	0	185.267	0.895	10	30		ACEERN
C=CCCCN1CCNC[C@@H]1C#N	85805325	572817914	/nfs/dbraw/zinc/81/79/14/572817914.db2.gz	YKCXMVUAVBCREB-JTQLQIEISA-N	0	0	179.267	0.750	10	30		ACEERN
C=C[C@@H](C)[C@@H](C)C(=O)N(C)CCO	308135804	572818050	/nfs/dbraw/zinc/81/80/50/572818050.db2.gz	FFVMQWRTRCZULY-RKDXNWHRSA-N	0	0	185.267	0.895	10	30		ACEERN
C#C[C@]1(C)CCC1=O	196950207	572818421	/nfs/dbraw/zinc/81/84/21/572818421.db2.gz	MMBCOVABRRFDEI-SSDOTTSWSA-N	0	0	108.140	0.989	10	30		ACEERN
C#CCON=C(N)COC(C)(C)C	308135011	572818499	/nfs/dbraw/zinc/81/84/99/572818499.db2.gz	DRQLAOCHYTXXOU-UHFFFAOYSA-N	0	0	184.239	0.724	10	30		ACEERN
C=CCOC(=O)[C@H](O)CCSC	308135402	572818522	/nfs/dbraw/zinc/81/85/22/572818522.db2.gz	ZQCPRTMCQUEXJE-SSDOTTSWSA-N	0	0	190.264	0.830	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](C)[C@H](O)C1	235264884	572818601	/nfs/dbraw/zinc/81/86/01/572818601.db2.gz	KGBOCONNPOJCAM-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
CN(CCCO)C(=O)CCCS	308135385	572819143	/nfs/dbraw/zinc/81/91/43/572819143.db2.gz	ZOISTKFLGXBEHS-UHFFFAOYSA-N	0	0	191.296	0.537	10	30		ACEERN
CCCCC(=O)N1CCNC[C@H]1C#N	85806636	572818614	/nfs/dbraw/zinc/81/86/14/572818614.db2.gz	BLNURGMAUQONCZ-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
Cc1cc(C=Nn2cncn2)sn1	393559873	572818634	/nfs/dbraw/zinc/81/86/34/572818634.db2.gz	YMVRXEDQZIOPRY-UHFFFAOYSA-N	0	0	193.235	0.925	10	30		ACEERN
N#CCCCCN1CCNC[C@H]1C#N	85804040	572818641	/nfs/dbraw/zinc/81/86/41/572818641.db2.gz	QVHRCDQHSZWSFG-SNVBAGLBSA-N	0	0	192.266	0.478	10	30		ACEERN
COC(=O)C#CC1(C)CC1	306931471	572818646	/nfs/dbraw/zinc/81/86/46/572818646.db2.gz	BWFJLGLKJARNTN-UHFFFAOYSA-N	0	0	138.166	0.963	10	30		ACEERN
O=CC[C@H](n1cncn1)C(F)(F)F	238558702	572818712	/nfs/dbraw/zinc/81/87/12/572818712.db2.gz	AMHQOPYSUXBRMT-YFKPBYRVSA-N	0	0	193.128	0.971	10	30		ACEERN
C#C[C@@]1(C)CCC1=O	196950192	572818730	/nfs/dbraw/zinc/81/87/30/572818730.db2.gz	MMBCOVABRRFDEI-ZETCQYMHSA-N	0	0	108.140	0.989	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)N(C)CCO	308135802	572818743	/nfs/dbraw/zinc/81/87/43/572818743.db2.gz	FFVMQWRTRCZULY-IUCAKERBSA-N	0	0	185.267	0.895	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@@H]1C[C@H]1C	306925446	572818928	/nfs/dbraw/zinc/81/89/28/572818928.db2.gz	MGYFZPZMAVEPFC-VGMNWLOBSA-N	0	0	180.251	0.963	10	30		ACEERN
C[C@@]1(C#C[C@](C)(O)C2CC2)O[C@@H]1CO	306844605	572819129	/nfs/dbraw/zinc/81/91/29/572819129.db2.gz	HNBVJZIQALKIRH-VWYCJHECSA-N	0	0	196.246	0.301	10	30		ACEERN
CC(C)OCCN1CCNC[C@H]1C#N	85805406	572819099	/nfs/dbraw/zinc/81/90/99/572819099.db2.gz	WBXOVZOJUUBANB-SNVBAGLBSA-N	0	0	197.282	0.209	10	30		ACEERN
CCCCC(=O)N1CCNC[C@@H]1C#N	85806633	572819119	/nfs/dbraw/zinc/81/91/19/572819119.db2.gz	BLNURGMAUQONCZ-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C#CCN1CCO[C@@H]2CCOC[C@@H]21	306996640	572819280	/nfs/dbraw/zinc/81/92/80/572819280.db2.gz	SXCSEXVVBVFQQU-VHSXEESVSA-N	0	0	181.235	0.109	10	30		ACEERN
CC#CCN(C)CCF	306935660	572819300	/nfs/dbraw/zinc/81/93/00/572819300.db2.gz	HKCPIXFOHDLRPL-UHFFFAOYSA-N	0	0	129.178	0.911	10	30		ACEERN
C=CCCC(=O)N1CCNC[C@@H]1C#N	85806580	572819444	/nfs/dbraw/zinc/81/94/44/572819444.db2.gz	CURVZYPCANHGIC-VIFPVBQESA-N	0	0	193.250	0.277	10	30		ACEERN
CC(C)[C@@H](CO)C(=O)OCC#N	308135136	572819453	/nfs/dbraw/zinc/81/94/53/572819453.db2.gz	ZLMNAUIUTLEKKY-SSDOTTSWSA-N	0	0	171.196	0.318	10	30		ACEERN
C#CCC(=O)NC(C)(C)[C@@H](C)O	235265740	572819565	/nfs/dbraw/zinc/81/95/65/572819565.db2.gz	UYWRGJWJFZHVSZ-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
CC(C)[C@H](CO)C(=O)OCC#N	308135148	572819571	/nfs/dbraw/zinc/81/95/71/572819571.db2.gz	ZLMNAUIUTLEKKY-ZETCQYMHSA-N	0	0	171.196	0.318	10	30		ACEERN
C[C@H](CC#N)OC(=O)C1(C)COC1	308135430	572819604	/nfs/dbraw/zinc/81/96/04/572819604.db2.gz	DXNRYMPEGXMKGJ-SSDOTTSWSA-N	0	0	183.207	0.868	10	30		ACEERN
C=C[C@@]12C=CC(=O)[C@@](O)(C=C1)O2	196948737	572819622	/nfs/dbraw/zinc/81/96/22/572819622.db2.gz	LGHYPEXGJWLZIH-RKDXNWHRSA-N	0	0	164.160	0.325	10	30		ACEERN
C[C@H](C#N)CC(=O)N[C@@H](C)CO	307950219	572826505	/nfs/dbraw/zinc/82/65/05/572826505.db2.gz	NLSBHDYSXJFJJH-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](C)[C@@H](O)C1	235264814	572819679	/nfs/dbraw/zinc/81/96/79/572819679.db2.gz	KGBOCONNPOJCAM-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCCC(=O)N1CC[C@@H](O)[C@H](C)C1	235264906	572819735	/nfs/dbraw/zinc/81/97/35/572819735.db2.gz	VYJNVYPOOFJFHU-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
C=CCOCCNc1cnnn1C	308134954	572819758	/nfs/dbraw/zinc/81/97/58/572819758.db2.gz	HPHVCIKGKBQATO-UHFFFAOYSA-N	0	0	182.227	0.430	10	30		ACEERN
C=CCNC(=O)CN(O)C(C)C	307946941	572819824	/nfs/dbraw/zinc/81/98/24/572819824.db2.gz	KIEFDWYZALZJCX-UHFFFAOYSA-N	0	0	172.228	0.388	10	30		ACEERN
C#C[C@H](C)N(C)S(=O)(=O)C(C)C	306931997	572819846	/nfs/dbraw/zinc/81/98/46/572819846.db2.gz	CFRFMSUBPQTMRX-QMMMGPOBSA-N	0	0	189.280	0.678	10	30		ACEERN
C=CCN(/C=C1\CCOC1=O)C(N)=O	238561757	572819885	/nfs/dbraw/zinc/81/98/85/572819885.db2.gz	PHLQQJULNOFQQP-VOTSOKGWSA-N	0	0	196.206	0.384	10	30		ACEERN
C#CCN(C)C(=O)CCOC(C)C	308135124	572819906	/nfs/dbraw/zinc/81/99/06/572819906.db2.gz	DWQXKMDWQFZGSP-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
CC#CCCSc1nncn1N	306851098	572819910	/nfs/dbraw/zinc/81/99/10/572819910.db2.gz	QEBFYUVAAKQEII-UHFFFAOYSA-N	0	0	182.252	0.497	10	30		ACEERN
C[C@@H](CC#N)OC(=O)C1(C)COC1	308135431	572819961	/nfs/dbraw/zinc/81/99/61/572819961.db2.gz	DXNRYMPEGXMKGJ-ZETCQYMHSA-N	0	0	183.207	0.868	10	30		ACEERN
C=C[C@H](O)[C@@H]1CCNC(=O)O1	306927242	572830014	/nfs/dbraw/zinc/83/00/14/572830014.db2.gz	SQNWEYBGYIMNDG-WDSKDSINSA-N	0	0	157.169	0.032	10	30		ACEERN
C#CC(=O)N1CC(OCC(C)C)C1	308135456	572819985	/nfs/dbraw/zinc/81/99/85/572819985.db2.gz	DYZQEHJIZYARIY-UHFFFAOYSA-N	0	0	181.235	0.503	10	30		ACEERN
CC#C[C@H](O)c1nccn1C	306957460	572820004	/nfs/dbraw/zinc/82/00/04/572820004.db2.gz	TWICMBSGPZBWEG-ZETCQYMHSA-N	0	0	150.181	0.477	10	30		ACEERN
C=C[C@]1(O)C=CCC[C@@H]1O	306927350	572820015	/nfs/dbraw/zinc/82/00/15/572820015.db2.gz	TYHRYGNRQYQCPZ-YUMQZZPRSA-N	0	0	140.182	0.614	10	30		ACEERN
C=C[C@@H](C)ONCCCO	306905543	572820137	/nfs/dbraw/zinc/82/01/37/572820137.db2.gz	LDQRQRUDIYCAKD-SSDOTTSWSA-N	0	0	145.202	0.465	10	30		ACEERN
CC#CCOC(=O)c1cnns1	306963388	572820146	/nfs/dbraw/zinc/82/01/46/572820146.db2.gz	LKSLPUBMFZVFIT-UHFFFAOYSA-N	0	0	182.204	0.718	10	30		ACEERN
C[C@@]12C=CC(=O)[C@@](O)(C=C1)O2	196948669	572820149	/nfs/dbraw/zinc/82/01/49/572820149.db2.gz	KCASXUNOGTWUGY-HTQZYQBOSA-N	0	0	152.149	0.159	10	30		ACEERN
CCCn1ncnc1C#CC(=O)OC	306924840	572820211	/nfs/dbraw/zinc/82/02/11/572820211.db2.gz	KPMCSGKOEYNHMH-UHFFFAOYSA-N	0	0	193.206	0.213	10	30		ACEERN
C#C[C@]1(C)O[C@@H]2OC=C[C@@H]21	306914385	572820295	/nfs/dbraw/zinc/82/02/95/572820295.db2.gz	UWZRYSFLXFNIJY-FXQIFTODSA-N	0	0	136.150	0.895	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](O)[C@H](C)C1	235264837	572820322	/nfs/dbraw/zinc/82/03/22/572820322.db2.gz	VYJNVYPOOFJFHU-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCNC(=O)[C@H](C)Nn1cccc1	85830909	572820491	/nfs/dbraw/zinc/82/04/91/572820491.db2.gz	KZCQRXGCXINBBW-VIFPVBQESA-N	0	0	191.234	0.170	10	30		ACEERN
C=CCNC(=O)[C@H](C)Nn1cccc1	85830754	572820508	/nfs/dbraw/zinc/82/05/08/572820508.db2.gz	IZKNOHAJTDYUFM-VIFPVBQESA-N	0	0	193.250	0.722	10	30		ACEERN
CN=C(NO)c1cccnc1	196954411	572820583	/nfs/dbraw/zinc/82/05/83/572820583.db2.gz	GTXSGYOQOBUUAZ-UHFFFAOYSA-N	0	0	151.169	0.437	10	30		ACEERN
C=CCNC(=O)N(CC=C)C(N)=O	238561728	572820584	/nfs/dbraw/zinc/82/05/84/572820584.db2.gz	JIZFBMAIUCHKPW-UHFFFAOYSA-N	0	0	183.211	0.449	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)C[C@@H](CO)C1	306975008	572820678	/nfs/dbraw/zinc/82/06/78/572820678.db2.gz	XTXHXJKPWCKJNR-VHSXEESVSA-N	0	0	195.262	0.487	10	30		ACEERN
O=CC[C@H](n1ccnn1)C(F)(F)F	238558689	572820736	/nfs/dbraw/zinc/82/07/36/572820736.db2.gz	CIPKHYQRNJGBQD-YFKPBYRVSA-N	0	0	193.128	0.971	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](C)[C@@H]1CO	235264230	572820781	/nfs/dbraw/zinc/82/07/81/572820781.db2.gz	KFDCYLWWFKQAQL-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C[C@@H](O)COCCOC	234858092	572820804	/nfs/dbraw/zinc/82/08/04/572820804.db2.gz	ASNOXJMQPBFCNV-SSDOTTSWSA-N	0	0	146.186	0.196	10	30		ACEERN
C#CCn1cc(CCO)cn1	306928406	572820805	/nfs/dbraw/zinc/82/08/05/572820805.db2.gz	YCDCUWLLRMSRPK-UHFFFAOYSA-N	0	0	150.181	0.051	10	30		ACEERN
C=C(C)[C@@H]1CC[C@](C)([C@@H](O)CO)O1	306996772	572820811	/nfs/dbraw/zinc/82/08/11/572820811.db2.gz	UACOJPJGRUTLJR-LPEHRKFASA-N	0	0	186.251	0.853	10	30		ACEERN
N#CCCNC(=O)CNn1cccc1	85830443	572820940	/nfs/dbraw/zinc/82/09/40/572820940.db2.gz	XVJKHUVUSYIBSY-UHFFFAOYSA-N	0	0	192.222	0.061	10	30		ACEERN
CCON=C(C)CS(=O)(=O)CC	308140628	572821171	/nfs/dbraw/zinc/82/11/71/572821171.db2.gz	HBULIQHHGWOPDL-UHFFFAOYSA-N	0	0	193.268	0.834	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)NCCO	307947933	572821225	/nfs/dbraw/zinc/82/12/25/572821225.db2.gz	LPFWJIGHIOWPRN-YUMQZZPRSA-N	0	0	171.240	0.553	10	30		ACEERN
C#CCONC(=O)N[C@@H](C)CC	307947920	572821241	/nfs/dbraw/zinc/82/12/41/572821241.db2.gz	LONMRUMGRYBMOO-ZETCQYMHSA-N	0	0	170.212	0.649	10	30		ACEERN
C=CCN(CC)C(=O)C(=C)CO	307948492	572821571	/nfs/dbraw/zinc/82/15/71/572821571.db2.gz	LXEFXVBAJJLCEY-UHFFFAOYSA-N	0	0	169.224	0.569	10	30		ACEERN
C=C(C)CN(C)C(=O)C=NOC	307948433	572821408	/nfs/dbraw/zinc/82/14/08/572821408.db2.gz	AMTGTLPBQWZBIT-UHFFFAOYSA-N	0	0	170.212	0.653	10	30		ACEERN
COCCNN=Cc1ccoc1	307948832	572821510	/nfs/dbraw/zinc/82/15/10/572821510.db2.gz	AVTVKDXPNUDHAJ-UHFFFAOYSA-N	0	0	168.196	0.850	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C1=COCC1	306823401	572821557	/nfs/dbraw/zinc/82/15/57/572821557.db2.gz	PVYDFZQODLZBJW-MRVPVSSYSA-N	0	0	179.219	0.819	10	30		ACEERN
C=C[C@@H](O)[C@H]1C=CS(=O)(=O)C1	306881196	572821581	/nfs/dbraw/zinc/82/15/81/572821581.db2.gz	LRUFZVMPMRMWRX-NKWVEPMBSA-N	0	0	174.221	0.092	10	30		ACEERN
C#CCC(=O)N1CC[C@H](O)[C@H](C)C1	235263689	572821622	/nfs/dbraw/zinc/82/16/22/572821622.db2.gz	HNCCXLKBDOYSGN-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCONC(=O)CC1CCC1	307948482	572821626	/nfs/dbraw/zinc/82/16/26/572821626.db2.gz	AOSUGNZQKDYKNQ-UHFFFAOYSA-N	0	0	167.208	0.858	10	30		ACEERN
C#C[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@H]12	306865200	572821652	/nfs/dbraw/zinc/82/16/52/572821652.db2.gz	LOPWHGUVXLAPKT-ULAWRXDQSA-N	0	0	168.192	0.130	10	30		ACEERN
C=C[C@@H](O)[C@@H]1CCNC(=O)O1	306927241	572821665	/nfs/dbraw/zinc/82/16/65/572821665.db2.gz	SQNWEYBGYIMNDG-RITPCOANSA-N	0	0	157.169	0.032	10	30		ACEERN
CC#CCCC1(C(=O)[O-])C[NH2+]C1	306841680	572821677	/nfs/dbraw/zinc/82/16/77/572821677.db2.gz	ASCKSOMTTWITSU-UHFFFAOYSA-N	0	0	167.208	0.464	10	30		ACEERN
C=C[C@@H](C)[C@H](C)C(=O)NCCO	307947932	572821716	/nfs/dbraw/zinc/82/17/16/572821716.db2.gz	LPFWJIGHIOWPRN-SFYZADRCSA-N	0	0	171.240	0.553	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@@H](CO)C1	235263348	572821803	/nfs/dbraw/zinc/82/18/03/572821803.db2.gz	VIFYJGXQZSIKOJ-RNFRBKRXSA-N	0	0	189.280	0.146	10	30		ACEERN
C#CCN(C[C@H]1CCCO1)C(C)=O	308139897	572821930	/nfs/dbraw/zinc/82/19/30/572821930.db2.gz	HUTMQGRUFBHEKV-SNVBAGLBSA-N	0	0	181.235	0.647	10	30		ACEERN
N#Cc1cccc([C@H]2C[NH2+]C[C@@H]2C#N)n1	238563015	572821964	/nfs/dbraw/zinc/82/19/64/572821964.db2.gz	ZSHKIVDYJSBJRV-WPRPVWTQSA-N	0	0	198.229	0.780	10	30		ACEERN
C#CCNC(=O)[C@@H](C)Nn1cccc1	85830912	572821966	/nfs/dbraw/zinc/82/19/66/572821966.db2.gz	KZCQRXGCXINBBW-SECBINFHSA-N	0	0	191.234	0.170	10	30		ACEERN
C=C(C)[C@@H]1CC[C@@](C)([C@@H](O)CO)O1	306996771	572826715	/nfs/dbraw/zinc/82/67/15/572826715.db2.gz	UACOJPJGRUTLJR-GUBZILKMSA-N	0	0	186.251	0.853	10	30		ACEERN
CC#CCN(C)[C@@H]1C[C@H](C)OC1=O	306856811	572821978	/nfs/dbraw/zinc/82/19/78/572821978.db2.gz	XODQERBSNYZYKP-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCCN1CCCN1	306893914	572821990	/nfs/dbraw/zinc/82/19/90/572821990.db2.gz	KIUDQYHYIMBHCE-UHFFFAOYSA-N	0	0	124.187	0.220	10	30		ACEERN
CC(C)[C@@H](CO)C(=O)N(C)CC#N	308140618	572822089	/nfs/dbraw/zinc/82/20/89/572822089.db2.gz	IIAQCZWVCFHTPR-MRVPVSSYSA-N	0	0	184.239	0.233	10	30		ACEERN
C#CCN(C[C@@H]1CCCO1)C(C)=O	308139896	572822120	/nfs/dbraw/zinc/82/21/20/572822120.db2.gz	HUTMQGRUFBHEKV-JTQLQIEISA-N	0	0	181.235	0.647	10	30		ACEERN
CON=Cc1ccc(C(N)=O)s1	307948436	572822152	/nfs/dbraw/zinc/82/21/52/572822152.db2.gz	ANBJJOPYOUZAKL-UHFFFAOYSA-N	0	0	184.220	0.827	10	30		ACEERN
N#Cc1ccc([C@H]2C[NH2+]C[C@@H]2C#N)cn1	238562985	572822185	/nfs/dbraw/zinc/82/21/85/572822185.db2.gz	JPTKIGDEIBOOBJ-GXSJLCMTSA-N	0	0	198.229	0.780	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](C)[C@H]1CO	235264094	572822284	/nfs/dbraw/zinc/82/22/84/572822284.db2.gz	KFDCYLWWFKQAQL-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCCOC(=O)CCOCC	308140612	572822297	/nfs/dbraw/zinc/82/22/97/572822297.db2.gz	HALHLUHWOLVCAT-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
C#CC(C)(C)N[S@@](=O)CC	306810896	572822325	/nfs/dbraw/zinc/82/23/25/572822325.db2.gz	VOZPNGNUWGSPMV-JTQLQIEISA-N	0	0	159.254	0.671	10	30		ACEERN
C#CC(=O)N[C@@H](CO)c1ccsc1	306870342	572822473	/nfs/dbraw/zinc/82/24/73/572822473.db2.gz	VDSYZXQNADDKQW-QMMMGPOBSA-N	0	0	195.243	0.531	10	30		ACEERN
CC#CCN(C)[C@H]1C[C@@H](C)OC1=O	306856810	572822607	/nfs/dbraw/zinc/82/26/07/572822607.db2.gz	XODQERBSNYZYKP-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C[C@@H](C#N)N(C)CCn1cnnc1	308144258	572822679	/nfs/dbraw/zinc/82/26/79/572822679.db2.gz	KQVRSUBTNZJMAR-QMMMGPOBSA-N	0	0	179.227	0.122	10	30		ACEERN
C#CC(C)(C)N[S@@](C)=O	306809757	572822719	/nfs/dbraw/zinc/82/27/19/572822719.db2.gz	SNPOVGMFANKCST-SECBINFHSA-N	0	0	145.227	0.281	10	30		ACEERN
C#CCON=[S@](N)(=O)CCC	404762047	572822733	/nfs/dbraw/zinc/82/27/33/572822733.db2.gz	OPNJZEWQUOYXEO-NSHDSACASA-N	0	0	176.241	0.303	10	30		ACEERN
C#Cc1cnc(OC(C)=O)nc1	306850787	572822775	/nfs/dbraw/zinc/82/27/75/572822775.db2.gz	PKQSCXFJSHJUSY-UHFFFAOYSA-N	0	0	162.148	0.383	10	30		ACEERN
CCc1ccc(C(N)=NN)s1	49851742	572822788	/nfs/dbraw/zinc/82/27/88/572822788.db2.gz	BEIIGQFDZLYTFP-UHFFFAOYSA-N	0	0	169.253	0.890	10	30		ACEERN
CC(C)(C#N)CCCONC(N)=O	308140158	572822814	/nfs/dbraw/zinc/82/28/14/572822814.db2.gz	HYPSUZRPDFOBGV-UHFFFAOYSA-N	0	0	185.227	0.916	10	30		ACEERN
COCCCNN=C1CCOC1	307948751	572822877	/nfs/dbraw/zinc/82/28/77/572822877.db2.gz	AUAVMRSHVOFCQZ-UHFFFAOYSA-N	0	0	172.228	0.389	10	30		ACEERN
C=C(C)CN[S@](=O)CC	306826770	572822923	/nfs/dbraw/zinc/82/29/23/572822923.db2.gz	FZMJUECHPQMLIX-SECBINFHSA-N	0	0	147.243	0.836	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)NCCO	307947931	572822955	/nfs/dbraw/zinc/82/29/55/572822955.db2.gz	LPFWJIGHIOWPRN-JGVFFNPUSA-N	0	0	171.240	0.553	10	30		ACEERN
C=C[C@H](C)NC1(C(=O)OC)CC1	308139962	572822973	/nfs/dbraw/zinc/82/29/73/572822973.db2.gz	GPSOFPRDULEZEX-ZETCQYMHSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCOC(=O)NC[C@H](O)C(F)F	236534905	572827142	/nfs/dbraw/zinc/82/71/42/572827142.db2.gz	VTKISKZXNTYZBY-YFKPBYRVSA-N	0	0	195.165	0.525	10	30		ACEERN
COCCCC=NN[C@@H](C)CO	307948081	572823147	/nfs/dbraw/zinc/82/31/47/572823147.db2.gz	AFEKSBKTEGNNHD-QMMMGPOBSA-N	0	0	174.244	0.369	10	30		ACEERN
C=C(CO)C(=O)N(CC)C1CC1	307947929	572823163	/nfs/dbraw/zinc/82/31/63/572823163.db2.gz	LPFCYMAOZHSUDG-UHFFFAOYSA-N	0	0	169.224	0.546	10	30		ACEERN
C#CCOCCNC(=O)OCC	307948442	572823182	/nfs/dbraw/zinc/82/31/82/572823182.db2.gz	ANHXCONULUFGHK-UHFFFAOYSA-N	0	0	171.196	0.382	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@H](CO)C1	235264037	572823189	/nfs/dbraw/zinc/82/31/89/572823189.db2.gz	VIFYJGXQZSIKOJ-RQJHMYQMSA-N	0	0	189.280	0.146	10	30		ACEERN
O=C(C[NH2+]CC1CC1)C1=COCC1	308140709	572823286	/nfs/dbraw/zinc/82/32/86/572823286.db2.gz	SNGOVLGFFRQWIO-UHFFFAOYSA-N	0	0	181.235	0.859	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](O)[C@H](C)C1	235263763	572823307	/nfs/dbraw/zinc/82/33/07/572823307.db2.gz	HNCCXLKBDOYSGN-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
CCC(=NNS(C)(=O)=O)C(C)C	307948863	572823365	/nfs/dbraw/zinc/82/33/65/572823365.db2.gz	MJNFKWVUOHHABH-UHFFFAOYSA-N	0	0	192.284	0.958	10	30		ACEERN
C=C(C)CCNc1n[nH]c(N)n1	306952405	572823427	/nfs/dbraw/zinc/82/34/27/572823427.db2.gz	LYTGECVBGPKDSB-UHFFFAOYSA-N	0	0	167.216	0.765	10	30		ACEERN
C=C(COC)[C@H](O)CC1OCCO1	306888054	572823490	/nfs/dbraw/zinc/82/34/90/572823490.db2.gz	VPGRWGTUBDZFFG-MRVPVSSYSA-N	0	0	188.223	0.313	10	30		ACEERN
CCCCC(C)=NNCC(N)=O	307948824	572823588	/nfs/dbraw/zinc/82/35/88/572823588.db2.gz	AVLDIPXYZPUDMD-UHFFFAOYSA-N	0	0	171.244	0.627	10	30		ACEERN
COC/C=C/C(=O)N(C)CC#N	307948478	572823616	/nfs/dbraw/zinc/82/36/16/572823616.db2.gz	AOQXTPMGIPITMR-ONEGZZNKSA-N	0	0	168.196	0.171	10	30		ACEERN
C#CCC(CC#C)NC(=O)CC	307948504	572823647	/nfs/dbraw/zinc/82/36/47/572823647.db2.gz	LXTKMFSMMNXWTK-UHFFFAOYSA-N	0	0	163.220	0.928	10	30		ACEERN
C=C[C@@H](C)[C@@H](C)C(=O)NCCO	307947930	572823773	/nfs/dbraw/zinc/82/37/73/572823773.db2.gz	LPFWJIGHIOWPRN-HTQZYQBOSA-N	0	0	171.240	0.553	10	30		ACEERN
COC/C=C\C(=O)N(C)CC#N	307948476	572823809	/nfs/dbraw/zinc/82/38/09/572823809.db2.gz	AOQXTPMGIPITMR-ARJAWSKDSA-N	0	0	168.196	0.171	10	30		ACEERN
C#CCONC(=O)N[C@H](C)CC	307947919	572823853	/nfs/dbraw/zinc/82/38/53/572823853.db2.gz	LONMRUMGRYBMOO-SSDOTTSWSA-N	0	0	170.212	0.649	10	30		ACEERN
C#CCCC[C@@H](O)[C@H](O)C1CC1	236543843	572827136	/nfs/dbraw/zinc/82/71/36/572827136.db2.gz	FVDDHKGOUVCMNV-NXEZZACHSA-N	0	0	168.236	0.922	10	30		ACEERN
CC(C)[C@H](CO)C(=O)N(C)CC#N	308140619	572824026	/nfs/dbraw/zinc/82/40/26/572824026.db2.gz	IIAQCZWVCFHTPR-QMMMGPOBSA-N	0	0	184.239	0.233	10	30		ACEERN
C[C@H](C#N)N(C)CCn1cnnc1	308144257	572824057	/nfs/dbraw/zinc/82/40/57/572824057.db2.gz	KQVRSUBTNZJMAR-MRVPVSSYSA-N	0	0	179.227	0.122	10	30		ACEERN
C=CCN(C)C(=O)N[C@@H](C)CO	308140028	572824236	/nfs/dbraw/zinc/82/42/36/572824236.db2.gz	GUPPYJPUCLAROJ-ZETCQYMHSA-N	0	0	172.228	0.195	10	30		ACEERN
C[C@H](C#N)CN1CCCC[C@@H]1C(N)=O	49932573	572824250	/nfs/dbraw/zinc/82/42/50/572824250.db2.gz	REIFJMIXFMZTLV-RKDXNWHRSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@@H](C#N)CC(=O)N[C@H](C)CO	307950221	572824282	/nfs/dbraw/zinc/82/42/82/572824282.db2.gz	NLSBHDYSXJFJJH-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
C=C(C[N@@H+]1C[C@H](O)C(C)(C)C1)C(=O)[O-]	306982846	572824302	/nfs/dbraw/zinc/82/43/02/572824302.db2.gz	SBCMXTXEQVTMTH-QMMMGPOBSA-N	0	0	199.250	0.330	10	30		ACEERN
CC#CCS(=O)(=O)c1cnn(C)c1	306958438	572824397	/nfs/dbraw/zinc/82/43/97/572824397.db2.gz	VPZSIRFTNGOUHR-UHFFFAOYSA-N	0	0	198.247	0.217	10	30		ACEERN
C=C[C@H](O)[C@@H]1[C@@H](O)[C@@H]2CCC[C@@H]21	306994476	572824502	/nfs/dbraw/zinc/82/45/02/572824502.db2.gz	NPLWSKWHJFNAEK-LRPJSKTQSA-N	0	0	168.236	0.940	10	30		ACEERN
N#Cc1ccnc([C@H]2C[NH2+]C[C@H]2C#N)c1	238557694	572824508	/nfs/dbraw/zinc/82/45/08/572824508.db2.gz	OIXLEGZXXCHXLO-ZJUUUORDSA-N	0	0	198.229	0.780	10	30		ACEERN
C#CCON[C@H]1CCSC1	306969075	572824638	/nfs/dbraw/zinc/82/46/38/572824638.db2.gz	ICLHYUGFOWLGBN-ZETCQYMHSA-N	0	0	157.238	0.646	10	30		ACEERN
C=C1CCN(C[C@@H]([NH3+])C(=O)[O-])CC1	306988047	572824709	/nfs/dbraw/zinc/82/47/09/572824709.db2.gz	ZUIFBADGHIPGKL-MRVPVSSYSA-N	0	0	184.239	0.050	10	30		ACEERN
C#CCON[C@@H]1CCSC1	306969074	572824744	/nfs/dbraw/zinc/82/47/44/572824744.db2.gz	ICLHYUGFOWLGBN-SSDOTTSWSA-N	0	0	157.238	0.646	10	30		ACEERN
COCC[C@@H](C)C(=O)NCC#N	308141079	572824754	/nfs/dbraw/zinc/82/47/54/572824754.db2.gz	HMIDLKOSWMIYCA-SSDOTTSWSA-N	0	0	170.212	0.299	10	30		ACEERN
C[C@H](C#N)CC(=O)N[C@H](C)CO	307950220	572824762	/nfs/dbraw/zinc/82/47/62/572824762.db2.gz	NLSBHDYSXJFJJH-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
CSCCONc1cc(O)c[nH]1	308141029	572824773	/nfs/dbraw/zinc/82/47/73/572824773.db2.gz	HIHKLVXZEUAQNC-UHFFFAOYSA-N	0	0	188.252	0.725	10	30		ACEERN
CC#C[C@H](C)[C@@H]1OC(=O)[C@H](O)[C@@H]1C	306926251	572824885	/nfs/dbraw/zinc/82/48/85/572824885.db2.gz	PNUWMUOHIYVRJW-MAUMQABQSA-N	0	0	182.219	0.568	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@@H]1C[C@@H]1C	306925444	572824994	/nfs/dbraw/zinc/82/49/94/572824994.db2.gz	MGYFZPZMAVEPFC-CIUDSAMLSA-N	0	0	180.251	0.963	10	30		ACEERN
C#CCCC(=O)OC[C@@H](C)OC	308140987	572825090	/nfs/dbraw/zinc/82/50/90/572825090.db2.gz	HEIADTCYWDAGPG-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
N#Cc1c(O)ccc2c1C(=O)C[C@@H]2[NH3+]	713760790	572825103	/nfs/dbraw/zinc/82/51/03/572825103.db2.gz	HWUBNWPLTUTJIS-ZETCQYMHSA-N	0	0	188.186	0.850	10	30		ACEERN
C#CCCC(=O)NC[C@@H]1CCC[C@H]1O	236539060	572825087	/nfs/dbraw/zinc/82/50/87/572825087.db2.gz	JOYNBYZJXXICDV-VHSXEESVSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C(C)[C@@H](O)[C@@]1(OC)CCOC1	306984748	572825118	/nfs/dbraw/zinc/82/51/18/572825118.db2.gz	MKOWPNJUQFRUEX-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
N#Cc1cc2c(cc1C#N)C(=O)NC2=N	238565348	572825133	/nfs/dbraw/zinc/82/51/33/572825133.db2.gz	FSZODSXHVOCUTI-UHFFFAOYSA-N	0	0	196.169	0.499	10	30		ACEERN
C[C@H](CC#N)NN=Cc1csnn1	308141352	572825193	/nfs/dbraw/zinc/82/51/93/572825193.db2.gz	IUJDHYOMWXLFOM-ZCFIWIBFSA-N	0	0	195.251	0.764	10	30		ACEERN
C[C@@H](CO)NC(=O)C[C@@H](C)C#N	307950222	572825327	/nfs/dbraw/zinc/82/53/27/572825327.db2.gz	NLSBHDYSXJFJJH-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
C#Cc1nnc(C)n1C	306932848	572825343	/nfs/dbraw/zinc/82/53/43/572825343.db2.gz	FLJJFOIAVISUCN-UHFFFAOYSA-N	0	0	121.143	0.105	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1csnn1	308141351	572825352	/nfs/dbraw/zinc/82/53/52/572825352.db2.gz	IUJDHYOMWXLFOM-LURJTMIESA-N	0	0	195.251	0.764	10	30		ACEERN
C#CCOC(=O)Nc1n[nH]cc1C#N	306985763	572825385	/nfs/dbraw/zinc/82/53/85/572825385.db2.gz	NYYHMWPIZORUPS-UHFFFAOYSA-N	0	0	190.162	0.463	10	30		ACEERN
C#C[C@H](COC)[NH2+]C[C@@H]1C[C@H]1C	308141010	572825604	/nfs/dbraw/zinc/82/56/04/572825604.db2.gz	HGWSVZKCHGWJOA-KXUCPTDWSA-N	0	0	167.252	0.880	10	30		ACEERN
C#CCC(=O)N1CC[C@](C)(CO)C1	306946756	572825620	/nfs/dbraw/zinc/82/56/20/572825620.db2.gz	NLLXNGDJMDYTIV-JTQLQIEISA-N	0	0	181.235	0.241	10	30		ACEERN
C=CCC(=O)NC[C@H](O)C(F)F	236527553	572825752	/nfs/dbraw/zinc/82/57/52/572825752.db2.gz	KOFWIWZONFYFMW-YFKPBYRVSA-N	0	0	179.166	0.305	10	30		ACEERN
C#CCONC[C@@H](O)CC(F)(F)F	307950288	572825753	/nfs/dbraw/zinc/82/57/53/572825753.db2.gz	NQSPBPBCWNVTEY-LURJTMIESA-N	0	0	197.156	0.454	10	30		ACEERN
O=S1(=O)CC[C@H](CS)C1	71482783	572825788	/nfs/dbraw/zinc/82/57/88/572825788.db2.gz	UVQOFUWMWSZJBH-RXMQYKEDSA-N	0	0	166.267	0.351	10	30		ACEERN
CC(C)CON=Cc1nnn(C)n1	308141760	572827739	/nfs/dbraw/zinc/82/77/39/572827739.db2.gz	JBKVKKBSXDTOPV-UHFFFAOYSA-N	0	0	183.215	0.217	10	30		ACEERN
CC#CC(=O)N1C[C@@H](O)CC[C@H]1C	306853414	572825798	/nfs/dbraw/zinc/82/57/98/572825798.db2.gz	UAUKTSMQWFPZLW-BDAKNGLRSA-N	0	0	181.235	0.382	10	30		ACEERN
CCC(COC)=NNCCOC	307949789	572825848	/nfs/dbraw/zinc/82/58/48/572825848.db2.gz	MZFCGPXNEIOUDN-UHFFFAOYSA-N	0	0	174.244	0.635	10	30		ACEERN
C#C[C@@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C	306989666	572825852	/nfs/dbraw/zinc/82/58/52/572825852.db2.gz	HRAPUWBSTARDGW-HLTSFMKQSA-N	0	0	182.219	0.687	10	30		ACEERN
C=CC[C@H](C)[C@H]1C[C@@H](O)C(=O)O1	306962909	572825868	/nfs/dbraw/zinc/82/58/68/572825868.db2.gz	GVASKQLMLXTZPB-XLPZGREQSA-N	0	0	170.208	0.875	10	30		ACEERN
C#C[C@H](COC)[NH2+]C[C@H]1C[C@@H]1C	308141009	572825956	/nfs/dbraw/zinc/82/59/56/572825956.db2.gz	HGWSVZKCHGWJOA-IVZWLZJFSA-N	0	0	167.252	0.880	10	30		ACEERN
C#C[C@H](COC)[NH2+]C[C@@H]1C[C@@H]1C	308141011	572826044	/nfs/dbraw/zinc/82/60/44/572826044.db2.gz	HGWSVZKCHGWJOA-LPEHRKFASA-N	0	0	167.252	0.880	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)OC[C@H]1CC	306931922	572826046	/nfs/dbraw/zinc/82/60/46/572826046.db2.gz	DSZRHHHKLANRNK-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C=CCCC(=O)Nc1ncon1	306958842	572826080	/nfs/dbraw/zinc/82/60/80/572826080.db2.gz	WMJCGHPUPSLLDS-UHFFFAOYSA-N	0	0	167.168	0.974	10	30		ACEERN
CC#CC(=O)N(CCO)[C@@H](C)CC	308140843	572826143	/nfs/dbraw/zinc/82/61/43/572826143.db2.gz	LDDDLSNDEDCVRH-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
C=CCCCn1cc(F)c(=O)[nH]c1=O	238575573	572826157	/nfs/dbraw/zinc/82/61/57/572826157.db2.gz	AOBNTBPQWNOSSQ-UHFFFAOYSA-N	0	0	198.197	0.642	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCC[C@H]1O)C(=O)[O-]	236540725	572826271	/nfs/dbraw/zinc/82/62/71/572826271.db2.gz	UBHNPVPSMJVRCR-DTWKUNHWSA-N	0	0	199.250	0.378	10	30		ACEERN
C#CCONC(=O)c1csc(C)n1	306944863	572826286	/nfs/dbraw/zinc/82/62/86/572826286.db2.gz	YZRNCNSAUPFRDR-UHFFFAOYSA-N	0	0	196.231	0.746	10	30		ACEERN
C[C@@](O)(C#C[C@]1(C)O[C@@H]1CO)C1CC1	306844604	572826303	/nfs/dbraw/zinc/82/63/03/572826303.db2.gz	HNBVJZIQALKIRH-MXWKQRLJSA-N	0	0	196.246	0.301	10	30		ACEERN
C#C[C@H](COC)[NH2+]C[C@H]1C[C@H]1C	308141012	572826322	/nfs/dbraw/zinc/82/63/22/572826322.db2.gz	HGWSVZKCHGWJOA-OPRDCNLKSA-N	0	0	167.252	0.880	10	30		ACEERN
C=C1[C@H]2[C@@H](O)C=C[C@@H]12	306828489	572826343	/nfs/dbraw/zinc/82/63/43/572826343.db2.gz	FXSORCRBPCSIJM-LYFYHCNISA-N	0	0	108.140	0.719	10	30		ACEERN
C=CCC(=O)NC[C@H](O)C(F)(F)F	236527535	572826439	/nfs/dbraw/zinc/82/64/39/572826439.db2.gz	XLSRMFUEAYNEPH-YFKPBYRVSA-N	0	0	197.156	0.602	10	30		ACEERN
C#CCCC(=O)OC[C@H](C)OC	308140988	572826480	/nfs/dbraw/zinc/82/64/80/572826480.db2.gz	HEIADTCYWDAGPG-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCCC[C@H](O)[C@H](O)C1CC1	236530455	572826551	/nfs/dbraw/zinc/82/65/51/572826551.db2.gz	FVDDHKGOUVCMNV-VHSXEESVSA-N	0	0	168.236	0.922	10	30		ACEERN
CNN=Cc1ccc2c(c1)OCO2	308141171	572826560	/nfs/dbraw/zinc/82/65/60/572826560.db2.gz	UBHQZQZEKLAPDW-UHFFFAOYSA-N	0	0	178.191	0.969	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@H](O)C1	299891487	572826699	/nfs/dbraw/zinc/82/66/99/572826699.db2.gz	UUGLHXNSSFFDPE-IWSPIJDZSA-N	0	0	196.250	0.375	10	30		ACEERN
C#CCONC[C@H](O)CC(F)(F)F	307950289	572826980	/nfs/dbraw/zinc/82/69/80/572826980.db2.gz	NQSPBPBCWNVTEY-ZCFIWIBFSA-N	0	0	197.156	0.454	10	30		ACEERN
N#Cc1c(O)ccc2c1C(=O)C[C@H]2[NH3+]	713760789	572827025	/nfs/dbraw/zinc/82/70/25/572827025.db2.gz	HWUBNWPLTUTJIS-SSDOTTSWSA-N	0	0	188.186	0.850	10	30		ACEERN
COCC[C@H](C)C(=O)NCC#N	308141080	572827237	/nfs/dbraw/zinc/82/72/37/572827237.db2.gz	HMIDLKOSWMIYCA-ZETCQYMHSA-N	0	0	170.212	0.299	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)CCC=O	308141328	572827238	/nfs/dbraw/zinc/82/72/38/572827238.db2.gz	ISNNIOBMBMAMPB-MRVPVSSYSA-N	0	0	187.239	0.099	10	30		ACEERN
C[C@H]1CCN(C(=O)[C@H](C)C#N)C[C@H]1O	299891486	572827264	/nfs/dbraw/zinc/82/72/64/572827264.db2.gz	UUGLHXNSSFFDPE-DJLDLDEBSA-N	0	0	196.250	0.375	10	30		ACEERN
C=C1C[C@]2(C)C[C@H](O)C(=O)[C@@]1(C)O2	306930992	572827409	/nfs/dbraw/zinc/82/74/09/572827409.db2.gz	CFGDIEFZNNPWEP-SFGNSQDASA-N	0	0	182.219	0.814	10	30		ACEERN
C#CC[C@@H](C)N[S@](=O)CC	306946557	572827482	/nfs/dbraw/zinc/82/74/82/572827482.db2.gz	MTJRRZSUGSIFNZ-GMSGAONNSA-N	0	0	159.254	0.671	10	30		ACEERN
C#CCCN1CCCN(C)C1=O	306946038	572827702	/nfs/dbraw/zinc/82/77/02/572827702.db2.gz	LYVKCPYJMOCRAM-UHFFFAOYSA-N	0	0	166.224	0.767	10	30		ACEERN
CC#C[C@@H](O)c1nccn1C	306957459	572828113	/nfs/dbraw/zinc/82/81/13/572828113.db2.gz	TWICMBSGPZBWEG-SSDOTTSWSA-N	0	0	150.181	0.477	10	30		ACEERN
C=C[C@@]([NH3+])(Cc1[nH]cnc1C)C(=O)[O-]	238570365	572828124	/nfs/dbraw/zinc/82/81/24/572828124.db2.gz	HUGBPCDAQNKISI-SECBINFHSA-N	0	0	195.222	0.229	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCC[C@H]1O)C(=O)[O-]	236529186	572828614	/nfs/dbraw/zinc/82/86/14/572828614.db2.gz	UBHNPVPSMJVRCR-RKDXNWHRSA-N	0	0	199.250	0.378	10	30		ACEERN
C=C1C[C@H](O)CC[C@@H](O)C1	306925830	572828227	/nfs/dbraw/zinc/82/82/27/572828227.db2.gz	NSCCITDWBZGGAW-HTQZYQBOSA-N	0	0	142.198	0.838	10	30		ACEERN
C=C[C@@H]([NH3+])c1ccc(CC(=O)[O-])nc1	238571335	572828301	/nfs/dbraw/zinc/82/83/01/572828301.db2.gz	QVVNVXRFZOFQEO-SECBINFHSA-N	0	0	192.218	0.895	10	30		ACEERN
C=C[C@H](O)Cn1ccnc1	306985337	572828349	/nfs/dbraw/zinc/82/83/49/572828349.db2.gz	WIDJMVNMLOMODW-ZETCQYMHSA-N	0	0	138.170	0.430	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCCC[C@H]1O)C(=O)[O-]	236542030	572828582	/nfs/dbraw/zinc/82/85/82/572828582.db2.gz	JMAMLCYCEDTUPE-RKDXNWHRSA-N	0	0	199.250	0.520	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	306989844	572828816	/nfs/dbraw/zinc/82/88/16/572828816.db2.gz	SOHCXXVYWWOHED-BRPSZJMVSA-N	0	0	179.219	0.018	10	30		ACEERN
C#C[C@H](O)[C@H](C)CCOC	306981089	572828848	/nfs/dbraw/zinc/82/88/48/572828848.db2.gz	GLIUOGLHNWPFKE-SFYZADRCSA-N	0	0	142.198	0.653	10	30		ACEERN
N#CC(C#N)NC(=O)Cc1ccccc1	238586162	572828868	/nfs/dbraw/zinc/82/88/68/572828868.db2.gz	ZKCZDPPITWFCPY-UHFFFAOYSA-N	0	0	199.213	0.761	10	30		ACEERN
C=C[C@]12C=C[C@@H](O)[C@@H]1OC(C)(C)O2	306929759	572828873	/nfs/dbraw/zinc/82/88/73/572828873.db2.gz	BASMXNFPZVQRRT-WEDXCCLWSA-N	0	0	182.219	0.993	10	30		ACEERN
C=C1C[C@@H](O)CC[C@@H](O)C1	306925831	572828892	/nfs/dbraw/zinc/82/88/92/572828892.db2.gz	NSCCITDWBZGGAW-OCAPTIKFSA-N	0	0	142.198	0.838	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@H](C)[C@H](O)C1	299891672	572828912	/nfs/dbraw/zinc/82/89/12/572828912.db2.gz	YVVIBQUFQOFCPA-HRDYMLBCSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@@H]1CCN([C@H](C)C#N)C[C@H]1O	299891673	572828937	/nfs/dbraw/zinc/82/89/37/572828937.db2.gz	YVVIBQUFQOFCPA-IWSPIJDZSA-N	0	0	168.240	0.601	10	30		ACEERN
CC#CC[C@H](NN)[C@@]1(C)C[C@H]1F	306958829	572828979	/nfs/dbraw/zinc/82/89/79/572828979.db2.gz	WLTSQTCXIACYDV-VGMNWLOBSA-N	0	0	170.231	0.980	10	30		ACEERN
C=CC[C@H](C)[C@H]1OC(=O)C[C@H]1O	306919368	572829052	/nfs/dbraw/zinc/82/90/52/572829052.db2.gz	DOWAKZTUMYTADJ-LKEWCRSYSA-N	0	0	170.208	0.875	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	306940327	572829085	/nfs/dbraw/zinc/82/90/85/572829085.db2.gz	BRTFFTAFIXLHSD-IMSYWVGJSA-N	0	0	193.246	0.407	10	30		ACEERN
C#CCCC(=O)NC[C@H]1CCC[C@@H]1O	236547336	572829151	/nfs/dbraw/zinc/82/91/51/572829151.db2.gz	JOYNBYZJXXICDV-ZJUUUORDSA-N	0	0	195.262	0.677	10	30		ACEERN
N#CCCN(CCC#N)C(N)=S	238570127	572829237	/nfs/dbraw/zinc/82/92/37/572829237.db2.gz	KSSIBGNEEJUDIU-UHFFFAOYSA-N	0	0	182.252	0.359	10	30		ACEERN
C#C[C@H](O)[C@@H](C)CCOC	306981090	572829267	/nfs/dbraw/zinc/82/92/67/572829267.db2.gz	GLIUOGLHNWPFKE-YUMQZZPRSA-N	0	0	142.198	0.653	10	30		ACEERN
C=C(CO)[C@@H]1CC=C(C)[C@H](O)[C@H]1O	306990250	572829312	/nfs/dbraw/zinc/82/93/12/572829312.db2.gz	IPQVGSANCWPIHK-GUBZILKMSA-N	0	0	184.235	0.223	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)CC[C@H]1C	306973699	572829333	/nfs/dbraw/zinc/82/93/33/572829333.db2.gz	VQROJGJXFUNRRS-BDAKNGLRSA-N	0	0	183.251	0.934	10	30		ACEERN
C[C@@H](CO)CN(C)C(C)(C)C#N	307950925	572829432	/nfs/dbraw/zinc/82/94/32/572829432.db2.gz	NZRYIEUVQJMGMI-MRVPVSSYSA-N	0	0	170.256	0.849	10	30		ACEERN
CCCCS(=O)(=O)N[C@H](C)C#N	40362741	572829381	/nfs/dbraw/zinc/82/93/81/572829381.db2.gz	PGRAVCPWWGBZFD-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
C=C1[C@@H](CO)O[C@@H](OCC)[C@@H]1C	306981082	572829455	/nfs/dbraw/zinc/82/94/55/572829455.db2.gz	GJVYVWUHHAFQOH-IWSPIJDZSA-N	0	0	172.224	0.932	10	30		ACEERN
C=CCNC(=S)N(C)CC	306925568	572829468	/nfs/dbraw/zinc/82/94/68/572829468.db2.gz	MPRKTXYJZJLOGA-UHFFFAOYSA-N	0	0	158.270	0.999	10	30		ACEERN
C#C[C@H](CC)N[S@@](=O)CC	306946011	572829603	/nfs/dbraw/zinc/82/96/03/572829603.db2.gz	LWCUMRKEQTWSHW-XCBNKYQSSA-N	0	0	159.254	0.671	10	30		ACEERN
C#C[C@@H](C)Oc1ncncc1C#N	306915784	572829626	/nfs/dbraw/zinc/82/96/26/572829626.db2.gz	VYCHMDMFRDDCIH-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
C=C(C)CC(=O)NOC	306918716	572829643	/nfs/dbraw/zinc/82/96/43/572829643.db2.gz	IXUGJZSIHKTAMB-UHFFFAOYSA-N	0	0	129.159	0.630	10	30		ACEERN
C=C[C@@]1(O)C=CCC[C@@H]1O	306927348	572829707	/nfs/dbraw/zinc/82/97/07/572829707.db2.gz	TYHRYGNRQYQCPZ-JGVFFNPUSA-N	0	0	140.182	0.614	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCC[C@@H]1O)C(=O)[O-]	236549726	572829746	/nfs/dbraw/zinc/82/97/46/572829746.db2.gz	UBHNPVPSMJVRCR-BDAKNGLRSA-N	0	0	199.250	0.378	10	30		ACEERN
C[C@H](CO)CN(C)C(C)(C)C#N	307950929	572829955	/nfs/dbraw/zinc/82/99/55/572829955.db2.gz	NZRYIEUVQJMGMI-QMMMGPOBSA-N	0	0	170.256	0.849	10	30		ACEERN
C=C(C)[C@H](O)C(C)(C)O	306988379	572830100	/nfs/dbraw/zinc/83/01/00/572830100.db2.gz	AVZBHZAVIUUCGU-LURJTMIESA-N	0	0	130.187	0.694	10	30		ACEERN
CC#CCn1cnc(C(=O)OC)c1N	234608801	572830101	/nfs/dbraw/zinc/83/01/01/572830101.db2.gz	PFQYVJDBXXWYAS-UHFFFAOYSA-N	0	0	193.206	0.275	10	30		ACEERN
COC(=O)C#C[C@@]1(C)C[C@H]1F	306960800	572830368	/nfs/dbraw/zinc/83/03/68/572830368.db2.gz	ZOPPOQSXVVBOBK-SVRRBLITSA-N	0	0	156.156	0.911	10	30		ACEERN
N#Cc1cnc(CCn2cccn2)nc1	238579889	572830265	/nfs/dbraw/zinc/83/02/65/572830265.db2.gz	IJXDUFFSMFCAPA-UHFFFAOYSA-N	0	0	199.217	0.787	10	30		ACEERN
C#CCN(C)C(=O)[C@]1(C)C[C@H]1F	306959597	572830272	/nfs/dbraw/zinc/83/02/72/572830272.db2.gz	XZDHBMKFURHTHT-VXNVDRBHSA-N	0	0	169.199	0.826	10	30		ACEERN
CC#CCn1ccc([C@@H](C)O)n1	306932939	572830275	/nfs/dbraw/zinc/83/02/75/572830275.db2.gz	CZHQLVOVGLIUFH-MRVPVSSYSA-N	0	0	164.208	0.960	10	30		ACEERN
C#CCOC(=O)N1CC[C@@H](O)C1(C)C	306929327	572830316	/nfs/dbraw/zinc/83/03/16/572830316.db2.gz	BNXXUJBLKQEOMJ-MRVPVSSYSA-N	0	0	197.234	0.601	10	30		ACEERN
C#C[C@@H](NC(=O)OC)[C@H]1CCOC1	306950372	572830356	/nfs/dbraw/zinc/83/03/56/572830356.db2.gz	YSOSLGZRAQEESK-JGVFFNPUSA-N	0	0	183.207	0.381	10	30		ACEERN
CC[C@@](C)(C#N)[C@@H](O)C(OC)OC	85897121	572834977	/nfs/dbraw/zinc/83/49/77/572834977.db2.gz	NBBDBLIEFMLKKC-CBAPKCEASA-N	0	0	187.239	0.906	10	30		ACEERN
C#CCCNC(=O)C1=COCC1	306933016	572830974	/nfs/dbraw/zinc/83/09/74/572830974.db2.gz	CPZPRUXWAXLUGH-UHFFFAOYSA-N	0	0	165.192	0.430	10	30		ACEERN
CCN(C)C(=O)N(C)[C@@H](C)C#N	85966198	572838478	/nfs/dbraw/zinc/83/84/78/572838478.db2.gz	XBBDWOBNDRSFAN-ZETCQYMHSA-N	0	0	169.228	0.902	10	30		ACEERN
C[C@@H](C#N)NC[C@@](C)(O)C1CC1	307957836	572840284	/nfs/dbraw/zinc/84/02/84/572840284.db2.gz	HPJKSGBPDOPWDF-IONNQARKSA-N	0	0	168.240	0.649	10	30		ACEERN
C=C(Cl)C[NH2+]C[C@@H](O)CC(=O)[O-]	236551132	572830920	/nfs/dbraw/zinc/83/09/20/572830920.db2.gz	MCWRSVNMBNVIKK-LURJTMIESA-N	0	0	193.630	0.164	10	30		ACEERN
C#CC(=O)NCc1nnc(CC)s1	306919871	572831199	/nfs/dbraw/zinc/83/11/99/572831199.db2.gz	FFMRFSOWNBYCLQ-UHFFFAOYSA-N	0	0	195.247	0.350	10	30		ACEERN
C#CCC(C)(C)COC(=O)CO	307951883	572831212	/nfs/dbraw/zinc/83/12/12/572831212.db2.gz	OMYGDYPXKWHKFJ-UHFFFAOYSA-N	0	0	170.208	0.571	10	30		ACEERN
CCCNC(=O)CON=C(C)C	307952482	572831366	/nfs/dbraw/zinc/83/13/66/572831366.db2.gz	PAECKOJPFDHILB-UHFFFAOYSA-N	0	0	172.228	0.925	10	30		ACEERN
CC#CC(=O)Nc1cnc(C)nc1	306953032	572831390	/nfs/dbraw/zinc/83/13/90/572831390.db2.gz	HPFHTXRFBDWHQC-UHFFFAOYSA-N	0	0	175.191	0.747	10	30		ACEERN
C#C[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=C	306989667	572831454	/nfs/dbraw/zinc/83/14/54/572831454.db2.gz	HRAPUWBSTARDGW-YIZRAAEISA-N	0	0	182.219	0.687	10	30		ACEERN
C#CC[C@@H](OC(=O)[C@H](C)O)C(C)C	308142492	572831625	/nfs/dbraw/zinc/83/16/25/572831625.db2.gz	JMQRIJGYIUQBSJ-DTWKUNHWSA-N	0	0	184.235	0.958	10	30		ACEERN
COC(=O)C#C[C@]1(C)C[C@H]1F	306960798	572831698	/nfs/dbraw/zinc/83/16/98/572831698.db2.gz	ZOPPOQSXVVBOBK-HTRCEHHLSA-N	0	0	156.156	0.911	10	30		ACEERN
C=C[C@]1(C)CC[C@@](C)(O)[C@@]1(O)CO	306974127	572831730	/nfs/dbraw/zinc/83/17/30/572831730.db2.gz	YDZFETJCGMPIED-OPRDCNLKSA-N	0	0	186.251	0.447	10	30		ACEERN
CC#CC[C@H](NN)[C@@]1(C)C[C@@H]1F	306958827	572834290	/nfs/dbraw/zinc/83/42/90/572834290.db2.gz	WLTSQTCXIACYDV-CIUDSAMLSA-N	0	0	170.231	0.980	10	30		ACEERN
C#C[C@H](C)N(C)S(=O)(=O)C(F)F	306955042	572831805	/nfs/dbraw/zinc/83/18/05/572831805.db2.gz	PRXBJDQSESIUDR-YFKPBYRVSA-N	0	0	197.206	0.492	10	30		ACEERN
N#CC[C@H](N)c1csc(N)n1	713763565	572831808	/nfs/dbraw/zinc/83/18/08/572831808.db2.gz	URGZJQVXSWPJOP-BYPYZUCNSA-N	0	0	168.225	0.639	10	30		ACEERN
COc1ccc([C@H](C#N)CO)nc1	234861995	572831830	/nfs/dbraw/zinc/83/18/30/572831830.db2.gz	UOSGLNINBITLOI-SSDOTTSWSA-N	0	0	178.191	0.690	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)OCC#N	307952345	572831850	/nfs/dbraw/zinc/83/18/50/572831850.db2.gz	OXERFCRCZMJJKL-ZETCQYMHSA-N	0	0	171.196	0.460	10	30		ACEERN
C=CCCCOCCC(N)=O	85867626	572831861	/nfs/dbraw/zinc/83/18/61/572831861.db2.gz	GNCTUKRXCAMIMI-UHFFFAOYSA-N	0	0	157.213	0.845	10	30		ACEERN
COC(C[C@@](C)(O)CC#N)OC	85879661	572831898	/nfs/dbraw/zinc/83/18/98/572831898.db2.gz	XLGWVAKTZMKHRO-QMMMGPOBSA-N	0	0	173.212	0.660	10	30		ACEERN
C=CCN(CC)C(=O)NCCO	307953052	572831945	/nfs/dbraw/zinc/83/19/45/572831945.db2.gz	PLSXYCNAMYMJDU-UHFFFAOYSA-N	0	0	172.228	0.196	10	30		ACEERN
C=CCCCO[C@H](C)C(N)=O	85867633	572831979	/nfs/dbraw/zinc/83/19/79/572831979.db2.gz	GWAFBJDBHOEDNA-SSDOTTSWSA-N	0	0	157.213	0.843	10	30		ACEERN
C[C@@H]1CCCC1=NNCC(N)=O	307952502	572831997	/nfs/dbraw/zinc/83/19/97/572831997.db2.gz	PARQVVHFLDEEDP-ZCFIWIBFSA-N	0	0	169.228	0.237	10	30		ACEERN
N#CC[C@@H](O)Cc1nc(C2CC2)no1	236552434	572832071	/nfs/dbraw/zinc/83/20/71/572832071.db2.gz	CLGISSMILVLXKH-SSDOTTSWSA-N	0	0	193.206	0.764	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@@H]1[C@H](O)OC	306975780	572832193	/nfs/dbraw/zinc/83/21/93/572832193.db2.gz	CCCYCIFJLFREJN-GJMOJQLCSA-N	0	0	188.223	0.657	10	30		ACEERN
C#Cc1ccnn1CC#CC	306995262	572832252	/nfs/dbraw/zinc/83/22/52/572832252.db2.gz	PRMOJNMRINEKJF-UHFFFAOYSA-N	0	0	144.177	0.888	10	30		ACEERN
C[C@@H]1CCCN1C(=O)CCC=O	307951967	572832283	/nfs/dbraw/zinc/83/22/83/572832283.db2.gz	OUIQNIAJNHXETA-MRVPVSSYSA-N	0	0	169.224	0.976	10	30		ACEERN
C=CC[C@@H](O)[C@H]1C[C@H]2OC(=O)C[C@H]2O1	306904715	572832288	/nfs/dbraw/zinc/83/22/88/572832288.db2.gz	KGKBLIAATHJGTO-FNCVBFRFSA-N	0	0	198.218	0.396	10	30		ACEERN
CNC(=O)C1CCN([C@H](C)C#N)CC1	49956616	572832330	/nfs/dbraw/zinc/83/23/30/572832330.db2.gz	QQELEPCKQGKLRG-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CN(C)/C=C\C(=O)c1ccncn1	200415995	572832338	/nfs/dbraw/zinc/83/23/38/572832338.db2.gz	CJEKHVMFQHKICD-XQRVVYSFSA-N	0	0	177.207	0.735	10	30		ACEERN
CC(C)[C@H](O)CC(=O)OCC#N	307952342	572832347	/nfs/dbraw/zinc/83/23/47/572832347.db2.gz	OXERFCRCZMJJKL-SSDOTTSWSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@H]1CCCN1C(=O)CCC=O	307951968	572832435	/nfs/dbraw/zinc/83/24/35/572832435.db2.gz	OUIQNIAJNHXETA-QMMMGPOBSA-N	0	0	169.224	0.976	10	30		ACEERN
C#CCOC(=O)CSC	306951318	572832586	/nfs/dbraw/zinc/83/25/86/572832586.db2.gz	CGEXZNDBEWSWMZ-UHFFFAOYSA-N	0	0	144.195	0.526	10	30		ACEERN
N#CC[C@@H](N)c1csc(N)n1	713763571	572832659	/nfs/dbraw/zinc/83/26/59/572832659.db2.gz	URGZJQVXSWPJOP-SCSAIBSYSA-N	0	0	168.225	0.639	10	30		ACEERN
C=CCCCOC[C@@H]([NH3+])C(=O)[O-]	85847901	572832699	/nfs/dbraw/zinc/83/26/99/572832699.db2.gz	NOJLQTHILHAHLS-SSDOTTSWSA-N	0	0	173.212	0.381	10	30		ACEERN
Cc1c(O)nc2c(C#N)c[n-]n2c1=O	71474377	572832781	/nfs/dbraw/zinc/83/27/81/572832781.db2.gz	ACZGWDNFIYHOHA-UHFFFAOYSA-N	0	0	190.162	0.321	10	30		ACEERN
C#CCN(C)C(=O)[C@]1(C)C[C@@H]1F	306959596	572832945	/nfs/dbraw/zinc/83/29/45/572832945.db2.gz	XZDHBMKFURHTHT-IONNQARKSA-N	0	0	169.199	0.826	10	30		ACEERN
C=CCCCOCCC(=O)ONN	85868954	572832949	/nfs/dbraw/zinc/83/29/49/572832949.db2.gz	PDRCPEPQQNAXMY-UHFFFAOYSA-N	0	0	188.227	0.281	10	30		ACEERN
C=CCCCOC(=O)NC(N)=O	238582101	572833112	/nfs/dbraw/zinc/83/31/12/572833112.db2.gz	JTCKZOXDNSPWKR-UHFFFAOYSA-N	0	0	172.184	0.758	10	30		ACEERN
CC#C[C@H](C)[C@@H]1OC(=O)[C@@H](O)[C@@H]1C	306926248	572833194	/nfs/dbraw/zinc/83/31/94/572833194.db2.gz	PNUWMUOHIYVRJW-JBDRJPRFSA-N	0	0	182.219	0.568	10	30		ACEERN
COCC[C@@](C)(O)[C@]1(C#N)CCOC1	85882440	572834945	/nfs/dbraw/zinc/83/49/45/572834945.db2.gz	SGEMNGQFTLRQJL-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
COC(OC)[C@@](C)(O)C(C)(C)C#N	85897645	572833400	/nfs/dbraw/zinc/83/34/00/572833400.db2.gz	BRGQXVQKEZWDLL-SECBINFHSA-N	0	0	187.239	0.906	10	30		ACEERN
C#CCN(C)C(=O)NCCC#CC	308142280	572833431	/nfs/dbraw/zinc/83/34/31/572833431.db2.gz	ACPGVJHGPQLOMM-UHFFFAOYSA-N	0	0	178.235	0.674	10	30		ACEERN
C=CCC(=O)N1C[C@H](O)CC[C@@H]1C	306973700	572833454	/nfs/dbraw/zinc/83/34/54/572833454.db2.gz	VQROJGJXFUNRRS-DTWKUNHWSA-N	0	0	183.251	0.934	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@](C)(C#N)CC	85897021	572833489	/nfs/dbraw/zinc/83/34/89/572833489.db2.gz	MJRGKPKKKPFVAE-IONNQARKSA-N	0	0	185.223	0.850	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)C[C@H](CO)C1	306975006	572833518	/nfs/dbraw/zinc/83/35/18/572833518.db2.gz	XTXHXJKPWCKJNR-UWVGGRQHSA-N	0	0	195.262	0.487	10	30		ACEERN
C#CCCNC(=O)c1c[nH]c(=S)[nH]1	306925727	572833528	/nfs/dbraw/zinc/83/35/28/572833528.db2.gz	NLOXANUVQYJYNW-UHFFFAOYSA-N	0	0	195.247	0.452	10	30		ACEERN
C#CC[C@@H](N)c1nnc(CCS)o1	238583919	572834961	/nfs/dbraw/zinc/83/49/61/572834961.db2.gz	JWAFUNFSTRTDGL-ZCFIWIBFSA-N	0	0	197.263	0.565	10	30		ACEERN
COC(C[C@@](C)(O)[C@@H](C)C#N)OC	85897425	572833628	/nfs/dbraw/zinc/83/36/28/572833628.db2.gz	MDGKOOYTSDALNT-IONNQARKSA-N	0	0	187.239	0.906	10	30		ACEERN
CCOC(=O)[C@H](O)C1(C#N)CCC1	85897074	572833639	/nfs/dbraw/zinc/83/36/39/572833639.db2.gz	XISKATRTUIDPOC-ZETCQYMHSA-N	0	0	183.207	0.604	10	30		ACEERN
C=C1C[C@@H]2C=C[C@@H](O2)[C@@H]1OCCO	306953799	572833653	/nfs/dbraw/zinc/83/36/53/572833653.db2.gz	MYOFUMMPVXYYFZ-IVZWLZJFSA-N	0	0	182.219	0.647	10	30		ACEERN
N[C@H](CS)c1nnc(CC2CC2)o1	238583004	572833672	/nfs/dbraw/zinc/83/36/72/572833672.db2.gz	GKRNWNKBAFNPNL-ZCFIWIBFSA-N	0	0	199.279	0.952	10	30		ACEERN
CCOC(=O)[C@H](O)[C@](C)(C#N)CC	85897019	572833711	/nfs/dbraw/zinc/83/37/11/572833711.db2.gz	MJRGKPKKKPFVAE-CBAPKCEASA-N	0	0	185.223	0.850	10	30		ACEERN
COCC[C@](C)(O)[C@]1(C#N)CCOC1	85882442	572834967	/nfs/dbraw/zinc/83/49/67/572834967.db2.gz	SGEMNGQFTLRQJL-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@H](C#N)CC	85897047	572833802	/nfs/dbraw/zinc/83/38/02/572833802.db2.gz	LJDKUPISKKNKOV-BQBZGAKWSA-N	0	0	171.196	0.460	10	30		ACEERN
C#CCON=c1ccnc(N(C)C)[nH]1	306952014	572833855	/nfs/dbraw/zinc/83/38/55/572833855.db2.gz	CQIPKEZDDRQXTC-UHFFFAOYSA-N	0	0	192.222	0.519	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@H](C#N)CC	85897050	572833981	/nfs/dbraw/zinc/83/39/81/572833981.db2.gz	LJDKUPISKKNKOV-RQJHMYQMSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@](O)(COC)[C@@]1(C#N)CCOC1	85894261	572834026	/nfs/dbraw/zinc/83/40/26/572834026.db2.gz	FXVBOAXTIWYKFB-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
C#CCCC(=O)NC[C@@H](O)C(F)F	236563622	572834053	/nfs/dbraw/zinc/83/40/53/572834053.db2.gz	YGLYPPNEIRRICC-ZCFIWIBFSA-N	0	0	191.177	0.142	10	30		ACEERN
COC(OC)[C@@H](O)C1(C#N)CCC1	85897166	572834140	/nfs/dbraw/zinc/83/41/40/572834140.db2.gz	QARKGUOZWZRYDY-SSDOTTSWSA-N	0	0	185.223	0.660	10	30		ACEERN
C#CC[C@H](OC(=O)[C@H](C)O)C(C)C	308142496	572834175	/nfs/dbraw/zinc/83/41/75/572834175.db2.gz	JMQRIJGYIUQBSJ-IUCAKERBSA-N	0	0	184.235	0.958	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)CC[C@@H]1C	306973701	572834198	/nfs/dbraw/zinc/83/41/98/572834198.db2.gz	VQROJGJXFUNRRS-IUCAKERBSA-N	0	0	183.251	0.934	10	30		ACEERN
O=C(CCS)NCCn1cccn1	236568940	572834246	/nfs/dbraw/zinc/83/42/46/572834246.db2.gz	FOLMNHSEWVUVCQ-UHFFFAOYSA-N	0	0	199.279	0.319	10	30		ACEERN
CC[C@@](C)(C#N)[C@H](O)C(OC)OC	85897115	572834381	/nfs/dbraw/zinc/83/43/81/572834381.db2.gz	NBBDBLIEFMLKKC-APPZFPTMSA-N	0	0	187.239	0.906	10	30		ACEERN
COC(C[C@](C)(O)[C@H](C)C#N)OC	85897434	572834417	/nfs/dbraw/zinc/83/44/17/572834417.db2.gz	MDGKOOYTSDALNT-APPZFPTMSA-N	0	0	187.239	0.906	10	30		ACEERN
CC[C@](C)(C#N)[C@H](O)C(=O)OC	85896733	572834461	/nfs/dbraw/zinc/83/44/61/572834461.db2.gz	KFQFFGOXZBKSMW-HTRCEHHLSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@@H](C#N)[C@@](C)(O)C(OC)OC	85897690	572834468	/nfs/dbraw/zinc/83/44/68/572834468.db2.gz	NNKFLGXZUWKMRT-IONNQARKSA-N	0	0	187.239	0.906	10	30		ACEERN
CCOC(=O)[C@@H](O)C(C)(C)C#N	85897024	572834543	/nfs/dbraw/zinc/83/45/43/572834543.db2.gz	DEKZDLBPQNRYDG-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@](C)(C#N)[C@H](O)C(OC)OC	85897119	572834973	/nfs/dbraw/zinc/83/49/73/572834973.db2.gz	NBBDBLIEFMLKKC-VXNVDRBHSA-N	0	0	187.239	0.906	10	30		ACEERN
C#C[C@@H](O)[C@@H](C)CCOC	306981088	572834653	/nfs/dbraw/zinc/83/46/53/572834653.db2.gz	GLIUOGLHNWPFKE-JGVFFNPUSA-N	0	0	142.198	0.653	10	30		ACEERN
COC(C[C@](C)(O)[C@@H](C)C#N)OC	85897431	572834679	/nfs/dbraw/zinc/83/46/79/572834679.db2.gz	MDGKOOYTSDALNT-CBAPKCEASA-N	0	0	187.239	0.906	10	30		ACEERN
CCOC(=O)[C@H](O)C(C)(C)C#N	85897023	572834766	/nfs/dbraw/zinc/83/47/66/572834766.db2.gz	DEKZDLBPQNRYDG-LURJTMIESA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@@](C)(C#N)[C@@H](O)C(=O)OC	85896735	572834770	/nfs/dbraw/zinc/83/47/70/572834770.db2.gz	KFQFFGOXZBKSMW-XPUUQOCRSA-N	0	0	171.196	0.460	10	30		ACEERN
CCOC(=O)[C@H](O)[C@H](C#N)CC	85897052	572834781	/nfs/dbraw/zinc/83/47/81/572834781.db2.gz	LJDKUPISKKNKOV-NKWVEPMBSA-N	0	0	171.196	0.460	10	30		ACEERN
C=CC[C@H](C)[C@@H]1C[C@@H](O)[C@H](O)O1	306924835	572834911	/nfs/dbraw/zinc/83/49/11/572834911.db2.gz	KOHXSAUXOFXOBN-UYXSQOIJSA-N	0	0	172.224	0.667	10	30		ACEERN
COCC[C@](C)(O)[C@@]1(C#N)CCOC1	85882446	572834983	/nfs/dbraw/zinc/83/49/83/572834983.db2.gz	SGEMNGQFTLRQJL-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
N#CC[C@H](N)COc1ccccn1	238582170	572835009	/nfs/dbraw/zinc/83/50/09/572835009.db2.gz	WGDYAIUKYQZANM-QMMMGPOBSA-N	0	0	177.207	0.701	10	30		ACEERN
COc1ccc([C@@H](C#N)CO)nc1	234871288	572835029	/nfs/dbraw/zinc/83/50/29/572835029.db2.gz	UOSGLNINBITLOI-ZETCQYMHSA-N	0	0	178.191	0.690	10	30		ACEERN
CC[C@H](C#N)[C@](C)(O)C(OC)OC	85897684	572835039	/nfs/dbraw/zinc/83/50/39/572835039.db2.gz	NNKFLGXZUWKMRT-APPZFPTMSA-N	0	0	187.239	0.906	10	30		ACEERN
CC#CC(=O)Nc1ccon1	306979295	572835042	/nfs/dbraw/zinc/83/50/42/572835042.db2.gz	FRPRAJKOKNDYIZ-UHFFFAOYSA-N	0	0	150.137	0.636	10	30		ACEERN
CC[C@@H](C#N)[C@@H](O)C(OC)OC	85897153	572835059	/nfs/dbraw/zinc/83/50/59/572835059.db2.gz	WNGVYHBIOGDPAK-NKWVEPMBSA-N	0	0	173.212	0.516	10	30		ACEERN
CC[C@@](O)(COC)[C@]1(C#N)CCOC1	85894253	572835092	/nfs/dbraw/zinc/83/50/92/572835092.db2.gz	FXVBOAXTIWYKFB-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
CC[C@@H](C#N)[C@](C)(O)C(OC)OC	85897679	572835105	/nfs/dbraw/zinc/83/51/05/572835105.db2.gz	NNKFLGXZUWKMRT-CBAPKCEASA-N	0	0	187.239	0.906	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@@](C)(C#N)CC	85897017	572835133	/nfs/dbraw/zinc/83/51/33/572835133.db2.gz	MJRGKPKKKPFVAE-VXNVDRBHSA-N	0	0	185.223	0.850	10	30		ACEERN
CC[C@](C)(C#N)[C@@H](O)C(OC)OC	85897124	572835161	/nfs/dbraw/zinc/83/51/61/572835161.db2.gz	NBBDBLIEFMLKKC-IONNQARKSA-N	0	0	187.239	0.906	10	30		ACEERN
CC(=O)N[C@H](C)/C(C)=N\O	5275970	572835189	/nfs/dbraw/zinc/83/51/89/572835189.db2.gz	CLRLWKHTXSZYLK-NHUTWFAYSA-N	0	0	144.174	0.361	10	30		ACEERN
CC[C@@](C)(C#N)[C@H](O)C(=O)OC	85896731	572835201	/nfs/dbraw/zinc/83/52/01/572835201.db2.gz	KFQFFGOXZBKSMW-SVRRBLITSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@@H](C#N)[C@H](O)C(OC)OC	85897146	572835213	/nfs/dbraw/zinc/83/52/13/572835213.db2.gz	WNGVYHBIOGDPAK-BQBZGAKWSA-N	0	0	173.212	0.516	10	30		ACEERN
O=C(CCS)NCCn1ccnc1	236568962	572835219	/nfs/dbraw/zinc/83/52/19/572835219.db2.gz	SDVYCLBMWLYZDE-UHFFFAOYSA-N	0	0	199.279	0.319	10	30		ACEERN
N#CCCCNC(=O)Cc1cc[nH]c1	238585553	572835306	/nfs/dbraw/zinc/83/53/06/572835306.db2.gz	IBXHODOVHCPZPR-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
C=CCCC(=O)COC(=O)[C@@H](C)O	308143230	572835375	/nfs/dbraw/zinc/83/53/75/572835375.db2.gz	ABLCESUILZFTOZ-SSDOTTSWSA-N	0	0	186.207	0.446	10	30		ACEERN
C#C[C@@H](CC)N[S@](=O)CC	306946010	572835378	/nfs/dbraw/zinc/83/53/78/572835378.db2.gz	LWCUMRKEQTWSHW-OIBJUYFYSA-N	0	0	159.254	0.671	10	30		ACEERN
C=CCC(=O)NC[C@@H](O)C(F)F	236563532	572835387	/nfs/dbraw/zinc/83/53/87/572835387.db2.gz	KOFWIWZONFYFMW-RXMQYKEDSA-N	0	0	179.166	0.305	10	30		ACEERN
CC[C@H](C#N)[C@@H](O)C(OC)OC	85897155	572835392	/nfs/dbraw/zinc/83/53/92/572835392.db2.gz	WNGVYHBIOGDPAK-RNFRBKRXSA-N	0	0	173.212	0.516	10	30		ACEERN
CC[C@](C)(C#N)[C@@H](O)C(=O)OC	85896738	572835420	/nfs/dbraw/zinc/83/54/20/572835420.db2.gz	KFQFFGOXZBKSMW-POYBYMJQSA-N	0	0	171.196	0.460	10	30		ACEERN
C=C(C[NH2+]C[C@@H]1CCC[C@@H]1O)C(=O)[O-]	236568838	572835439	/nfs/dbraw/zinc/83/54/39/572835439.db2.gz	UBHNPVPSMJVRCR-IUCAKERBSA-N	0	0	199.250	0.378	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CO)[C@H]1CC	306902001	572835440	/nfs/dbraw/zinc/83/54/40/572835440.db2.gz	PKKNBQOLRSOUBB-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
COCC[C@@](C)(O)[C@@]1(C#N)CCOC1	85882443	572835441	/nfs/dbraw/zinc/83/54/41/572835441.db2.gz	SGEMNGQFTLRQJL-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
COC(OC)[C@@](C)(O)[C@H](C)C#N	85897655	572835444	/nfs/dbraw/zinc/83/54/44/572835444.db2.gz	QIEFZWVIRQNBQJ-SVRRBLITSA-N	0	0	173.212	0.516	10	30		ACEERN
O=C(CCS)NC[C@@H]1CCOC1	236569137	572835447	/nfs/dbraw/zinc/83/54/47/572835447.db2.gz	RKHQAGYJKFDASH-ZETCQYMHSA-N	0	0	189.280	0.459	10	30		ACEERN
C=C[C@]1(C)CC[C@](C)(O)[C@]1(O)CO	306974128	572835538	/nfs/dbraw/zinc/83/55/38/572835538.db2.gz	YDZFETJCGMPIED-UTLUCORTSA-N	0	0	186.251	0.447	10	30		ACEERN
C#CC(=O)N(CC(C)(C)O)C(C)C	308143359	572835676	/nfs/dbraw/zinc/83/56/76/572835676.db2.gz	KCVHLXKIGQBVJM-UHFFFAOYSA-N	0	0	183.251	0.628	10	30		ACEERN
C#CCC(=O)NC[C@@H](O)C(F)(F)F	236562981	572835561	/nfs/dbraw/zinc/83/55/61/572835561.db2.gz	PVRBHXULSBHQPC-RXMQYKEDSA-N	0	0	195.140	0.049	10	30		ACEERN
COC(OC)[C@](C)(O)[C@@H](C)C#N	85897658	572835607	/nfs/dbraw/zinc/83/56/07/572835607.db2.gz	QIEFZWVIRQNBQJ-POYBYMJQSA-N	0	0	173.212	0.516	10	30		ACEERN
CC[C@H](C#N)[C@H](O)C(OC)OC	85897148	572835614	/nfs/dbraw/zinc/83/56/14/572835614.db2.gz	WNGVYHBIOGDPAK-RQJHMYQMSA-N	0	0	173.212	0.516	10	30		ACEERN
C#CCN1C(=O)[C@H](C)C[C@H]1C	306958306	572835616	/nfs/dbraw/zinc/83/56/16/572835616.db2.gz	VIHZYVDQQPBGCN-HTQZYQBOSA-N	0	0	151.209	0.877	10	30		ACEERN
COC(OC)[C@@](C)(O)[C@@H](C)C#N	85897653	572835646	/nfs/dbraw/zinc/83/56/46/572835646.db2.gz	QIEFZWVIRQNBQJ-XPUUQOCRSA-N	0	0	173.212	0.516	10	30		ACEERN
C#CCCOC(=O)[C@@]1(C)CCOC1	308143642	572835735	/nfs/dbraw/zinc/83/57/35/572835735.db2.gz	AFTKXVKYRMNIAZ-JTQLQIEISA-N	0	0	182.219	0.980	10	30		ACEERN
CC[C@@](O)(COC)[C@@]1(C#N)CCOC1	85894257	572835741	/nfs/dbraw/zinc/83/57/41/572835741.db2.gz	FXVBOAXTIWYKFB-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCCC[C@@H]1O)C(=O)[O-]	236561845	572835751	/nfs/dbraw/zinc/83/57/51/572835751.db2.gz	JMAMLCYCEDTUPE-BDAKNGLRSA-N	0	0	199.250	0.520	10	30		ACEERN
CCOC(=O)[C@@H](O)C1(C#N)CCC1	85897076	572835776	/nfs/dbraw/zinc/83/57/76/572835776.db2.gz	XISKATRTUIDPOC-SSDOTTSWSA-N	0	0	183.207	0.604	10	30		ACEERN
COC(OC)[C@H](O)C(C)(C)C#N	85897128	572835784	/nfs/dbraw/zinc/83/57/84/572835784.db2.gz	DLLKCIQQCAPNIW-LURJTMIESA-N	0	0	173.212	0.516	10	30		ACEERN
C[C@@H](O)CON=Cc1ccccn1	308148368	572835905	/nfs/dbraw/zinc/83/59/05/572835905.db2.gz	FEESYABQCUEZIK-MRVPVSSYSA-N	0	0	180.207	0.813	10	30		ACEERN
CCOC(=O)[C@@H](O)[C@](C)(C#N)CC	85897015	572835871	/nfs/dbraw/zinc/83/58/71/572835871.db2.gz	MJRGKPKKKPFVAE-APPZFPTMSA-N	0	0	185.223	0.850	10	30		ACEERN
COC(OC)[C@](C)(O)C(C)(C)C#N	85897650	572835877	/nfs/dbraw/zinc/83/58/77/572835877.db2.gz	BRGQXVQKEZWDLL-VIFPVBQESA-N	0	0	187.239	0.906	10	30		ACEERN
CC(=O)N[C@@H](C)/C(C)=N\O	5275147	572835915	/nfs/dbraw/zinc/83/59/15/572835915.db2.gz	CLRLWKHTXSZYLK-MOZAQFHVSA-N	0	0	144.174	0.361	10	30		ACEERN
CC(C)[C@@H](C#N)N1CCN(C)CC1	71498917	572836445	/nfs/dbraw/zinc/83/64/45/572836445.db2.gz	QYBGUMUGOXEAFJ-SNVBAGLBSA-N	0	0	181.283	0.782	10	30		ACEERN
CC[C@](O)(COC)[C@]1(C#N)CCOC1	85894255	572835980	/nfs/dbraw/zinc/83/59/80/572835980.db2.gz	FXVBOAXTIWYKFB-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
C[C@@H](CC#N)N1CC[C@@H](C)[C@H](O)C1	299891170	572835988	/nfs/dbraw/zinc/83/59/88/572835988.db2.gz	IVTKILKGEFOUAL-KXUCPTDWSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H](CC#N)NN=C1CCOC1	307956091	572836079	/nfs/dbraw/zinc/83/60/79/572836079.db2.gz	FRIVUMLFCQOFPJ-ZETCQYMHSA-N	0	0	167.212	0.654	10	30		ACEERN
CCOC(=O)[C@H](O)[C@@H](C#N)CC	85897056	572836083	/nfs/dbraw/zinc/83/60/83/572836083.db2.gz	LJDKUPISKKNKOV-RNFRBKRXSA-N	0	0	171.196	0.460	10	30		ACEERN
C#CC[NH2+]CCC[C@@H](C)C(=O)[O-]	307956050	572836085	/nfs/dbraw/zinc/83/60/85/572836085.db2.gz	FPNWLJWITYYGKS-MRVPVSSYSA-N	0	0	169.224	0.710	10	30		ACEERN
COC(OC)[C@H](O)C1(C#N)CCC1	85897165	572836101	/nfs/dbraw/zinc/83/61/01/572836101.db2.gz	QARKGUOZWZRYDY-ZETCQYMHSA-N	0	0	185.223	0.660	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CC(OC)C1	308143444	572836268	/nfs/dbraw/zinc/83/62/68/572836268.db2.gz	MNQLKTYFYJJKIO-MRVPVSSYSA-N	0	0	185.223	0.045	10	30		ACEERN
C=C1C[C@H](O)[C@H](O)CC1=C	306933966	572836317	/nfs/dbraw/zinc/83/63/17/572836317.db2.gz	DRMSACVAPWNGCZ-OCAPTIKFSA-N	0	0	140.182	0.614	10	30		ACEERN
C[C@@H]1CCN([C@H](C)CC#N)C[C@H]1O	299891171	572836335	/nfs/dbraw/zinc/83/63/35/572836335.db2.gz	IVTKILKGEFOUAL-OPRDCNLKSA-N	0	0	182.267	0.991	10	30		ACEERN
C#CC[C@H](C)NC(=O)N[C@H](C)CO	308143288	572836353	/nfs/dbraw/zinc/83/63/53/572836353.db2.gz	ADLGSSHBLYFDLX-JGVFFNPUSA-N	0	0	184.239	0.078	10	30		ACEERN
CC(=NOCC(N)=O)C1CCC1	307956345	572836354	/nfs/dbraw/zinc/83/63/54/572836354.db2.gz	FVINLSKBYHAZFT-UHFFFAOYSA-N	0	0	170.212	0.664	10	30		ACEERN
C#CCCCCN[C@@H](C)C(=O)OC	118340608	572836356	/nfs/dbraw/zinc/83/63/56/572836356.db2.gz	SNFARKSGEVFOOL-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
C[C@H](CC#N)NN=C1CCOC1	307956090	572836429	/nfs/dbraw/zinc/83/64/29/572836429.db2.gz	FRIVUMLFCQOFPJ-SSDOTTSWSA-N	0	0	167.212	0.654	10	30		ACEERN
C=CCC(=O)NC[C@@H](O)C(F)(F)F	236563517	572836483	/nfs/dbraw/zinc/83/64/83/572836483.db2.gz	XLSRMFUEAYNEPH-RXMQYKEDSA-N	0	0	197.156	0.602	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)[C@H](C)O	307956670	572836542	/nfs/dbraw/zinc/83/65/42/572836542.db2.gz	RTSGDWMUCBMQMS-YUMQZZPRSA-N	0	0	171.240	0.838	10	30		ACEERN
C#CCn1cnc([C@@H](C)OC)c1N	306907827	572836550	/nfs/dbraw/zinc/83/65/50/572836550.db2.gz	DKACOGRNDKBJJC-SSDOTTSWSA-N	0	0	179.223	0.806	10	30		ACEERN
C[C@H](O)CON=Cc1ccccn1	308148369	572836591	/nfs/dbraw/zinc/83/65/91/572836591.db2.gz	FEESYABQCUEZIK-QMMMGPOBSA-N	0	0	180.207	0.813	10	30		ACEERN
C[C@@H](C=O)CCc1cnn(C)n1	307956347	572836729	/nfs/dbraw/zinc/83/67/29/572836729.db2.gz	FVNOCOZHZGNVGR-SSDOTTSWSA-N	0	0	167.212	0.583	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)OC[C@@H]1CC	306931919	572836834	/nfs/dbraw/zinc/83/68/34/572836834.db2.gz	DSZRHHHKLANRNK-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N[C@@H](C)CO	308143290	572836887	/nfs/dbraw/zinc/83/68/87/572836887.db2.gz	ADLGSSHBLYFDLX-SFYZADRCSA-N	0	0	184.239	0.078	10	30		ACEERN
C=C[C@@H]1OC(=O)O[C@H]1C[C@@H](C)O	306993876	572836892	/nfs/dbraw/zinc/83/68/92/572836892.db2.gz	LZBZXTXMPYBNJP-VQVTYTSYSA-N	0	0	172.180	0.847	10	30		ACEERN
C=CC(C)(C)CN1CC(=O)NCC1=O	306995068	572836912	/nfs/dbraw/zinc/83/69/12/572836912.db2.gz	PEJOGQTXIGKAFP-UHFFFAOYSA-N	0	0	196.250	0.157	10	30		ACEERN
Cn1cncc1[C@H](O)CCC=O	307956671	572836933	/nfs/dbraw/zinc/83/69/33/572836933.db2.gz	GEHVIXCVHRXNTD-MRVPVSSYSA-N	0	0	168.196	0.433	10	30		ACEERN
CC[C@H](C#N)N1CC[C@@H](C)[C@H](O)C1	299893987	572836941	/nfs/dbraw/zinc/83/69/41/572836941.db2.gz	REAGXNQJEKBNCJ-OPRDCNLKSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCOCCn1cc[nH]c1=O	307956866	572836992	/nfs/dbraw/zinc/83/69/92/572836992.db2.gz	GLQKSGYFAIHDPN-UHFFFAOYSA-N	0	0	168.196	0.379	10	30		ACEERN
CC(C)[C@H](C#N)N1CCN(C)CC1	71498920	572837065	/nfs/dbraw/zinc/83/70/65/572837065.db2.gz	QYBGUMUGOXEAFJ-JTQLQIEISA-N	0	0	181.283	0.782	10	30		ACEERN
C#CCNC(=O)NCCCCF	308143580	572837076	/nfs/dbraw/zinc/83/70/76/572837076.db2.gz	IVBWKCLPPDJIQG-UHFFFAOYSA-N	0	0	172.203	0.669	10	30		ACEERN
CC#C[C@H](C)[C@@H]1OC(=O)[C@H](O)[C@H]1C	306926249	572837133	/nfs/dbraw/zinc/83/71/33/572837133.db2.gz	PNUWMUOHIYVRJW-KDXUFGMBSA-N	0	0	182.219	0.568	10	30		ACEERN
C#CC(=O)N(C)CC1CC1	306959010	572837146	/nfs/dbraw/zinc/83/71/46/572837146.db2.gz	WURGCJKIJWLUIF-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CC(OC)C1	308143445	572837184	/nfs/dbraw/zinc/83/71/84/572837184.db2.gz	MNQLKTYFYJJKIO-QMMMGPOBSA-N	0	0	185.223	0.045	10	30		ACEERN
O=C(CCS)NC[C@H]1CCOC1	236569425	572837186	/nfs/dbraw/zinc/83/71/86/572837186.db2.gz	RKHQAGYJKFDASH-SSDOTTSWSA-N	0	0	189.280	0.459	10	30		ACEERN
O=C(CCS)OC[C@H]1CCOC1	236572260	572837208	/nfs/dbraw/zinc/83/72/08/572837208.db2.gz	DVNTYQQVCHVYDA-ZETCQYMHSA-N	0	0	190.264	0.886	10	30		ACEERN
O=C(CCS)OC[C@@H]1CCOC1	236572227	572837315	/nfs/dbraw/zinc/83/73/15/572837315.db2.gz	DVNTYQQVCHVYDA-SSDOTTSWSA-N	0	0	190.264	0.886	10	30		ACEERN
C[C@H](CC#N)N1CC(CCO)C1	307956298	572837373	/nfs/dbraw/zinc/83/73/73/572837373.db2.gz	RPKRUUUZJUDDAS-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)[C@@H](C)O	307956667	572837411	/nfs/dbraw/zinc/83/74/11/572837411.db2.gz	RTSGDWMUCBMQMS-JGVFFNPUSA-N	0	0	171.240	0.838	10	30		ACEERN
C#CCn1ccc(=O)c(C)c1	306901907	572837428	/nfs/dbraw/zinc/83/74/28/572837428.db2.gz	HGYFVWJDLZLYTD-UHFFFAOYSA-N	0	0	147.177	0.790	10	30		ACEERN
N#CCN(CC#N)C(=O)CCS	236565561	572837445	/nfs/dbraw/zinc/83/74/45/572837445.db2.gz	SAUVHZDDEJDIEK-UHFFFAOYSA-N	0	0	183.236	0.182	10	30		ACEERN
CCN(C)C(=O)N[C@@H](C#N)C1CC1	85966347	572837478	/nfs/dbraw/zinc/83/74/78/572837478.db2.gz	FONJCIFETOVOFP-QMMMGPOBSA-N	0	0	181.239	0.950	10	30		ACEERN
CC(C)OCCN(C)CC=O	87978589	572837484	/nfs/dbraw/zinc/83/74/84/572837484.db2.gz	KZJOLTNMCQAWSC-UHFFFAOYSA-N	0	0	159.229	0.542	10	30		ACEERN
C=CCONCCOC	306991188	572837521	/nfs/dbraw/zinc/83/75/21/572837521.db2.gz	JYLJBBVNSURBBP-UHFFFAOYSA-N	0	0	131.175	0.340	10	30		ACEERN
C=CCCC(=O)N[C@H](C)[C@H](C)O	307956668	572837614	/nfs/dbraw/zinc/83/76/14/572837614.db2.gz	RTSGDWMUCBMQMS-SFYZADRCSA-N	0	0	171.240	0.838	10	30		ACEERN
CCN(C)C(=O)N(CC)CC#N	85966187	572837693	/nfs/dbraw/zinc/83/76/93/572837693.db2.gz	SUPZOHHGPMWLHH-UHFFFAOYSA-N	0	0	169.228	0.904	10	30		ACEERN
CCON=C(N)C[C@H]1CCCO1	308143558	572837739	/nfs/dbraw/zinc/83/77/39/572837739.db2.gz	ITGQUGUVJGVISJ-SSDOTTSWSA-N	0	0	172.228	0.864	10	30		ACEERN
C=CCN1CC(OC)C1	306993927	572837762	/nfs/dbraw/zinc/83/77/62/572837762.db2.gz	MBUQTUAQYYQNSY-UHFFFAOYSA-N	0	0	127.187	0.503	10	30		ACEERN
CC[C@H](C#N)N1CC[C@H](C)[C@H](O)C1	299893986	572837815	/nfs/dbraw/zinc/83/78/15/572837815.db2.gz	REAGXNQJEKBNCJ-IVZWLZJFSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](O)CON=Cc1cccnc1	308148383	572837818	/nfs/dbraw/zinc/83/78/18/572837818.db2.gz	FGRCJEXVYXDALG-QMMMGPOBSA-N	0	0	180.207	0.813	10	30		ACEERN
C=CCCC(=O)COC(=O)[C@H](C)O	308143231	572837883	/nfs/dbraw/zinc/83/78/83/572837883.db2.gz	ABLCESUILZFTOZ-ZETCQYMHSA-N	0	0	186.207	0.446	10	30		ACEERN
CC[C@H](C#N)N1CC[C@H](C)[C@@H](O)C1	299893985	572838039	/nfs/dbraw/zinc/83/80/39/572838039.db2.gz	REAGXNQJEKBNCJ-AEJSXWLSSA-N	0	0	182.267	0.991	10	30		ACEERN
CCON=C(N)C[C@@H]1CCCO1	308143559	572837970	/nfs/dbraw/zinc/83/79/70/572837970.db2.gz	ITGQUGUVJGVISJ-ZETCQYMHSA-N	0	0	172.228	0.864	10	30		ACEERN
CC#CC(=O)N1[C@H](C)COC[C@H]1C	306966158	572837975	/nfs/dbraw/zinc/83/79/75/572837975.db2.gz	LAWHLAYEJVOTNR-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1NCCO[C@@H]1C	306998282	572838049	/nfs/dbraw/zinc/83/80/49/572838049.db2.gz	BLXGUAZAPKSTDR-RKDXNWHRSA-N	0	0	198.266	0.056	10	30		ACEERN
C[C@H](C=O)CCc1cnn(C)n1	307956348	572838149	/nfs/dbraw/zinc/83/81/49/572838149.db2.gz	FVNOCOZHZGNVGR-ZETCQYMHSA-N	0	0	167.212	0.583	10	30		ACEERN
C=C(C)CNCc1cnn(C)n1	307956344	572838160	/nfs/dbraw/zinc/83/81/60/572838160.db2.gz	FVGNYPQBSHDEJG-UHFFFAOYSA-N	0	0	166.228	0.481	10	30		ACEERN
CC(=NNCC(N)=O)C1CCC1	307957094	572838187	/nfs/dbraw/zinc/83/81/87/572838187.db2.gz	GROMVIOYNQLRIF-UHFFFAOYSA-N	0	0	169.228	0.237	10	30		ACEERN
CCN(C)C(=O)N[C@H](C#N)C1CC1	85966353	572838327	/nfs/dbraw/zinc/83/83/27/572838327.db2.gz	FONJCIFETOVOFP-MRVPVSSYSA-N	0	0	181.239	0.950	10	30		ACEERN
C#C[C@H](COC)NCC1(F)CC1	308143575	572838421	/nfs/dbraw/zinc/83/84/21/572838421.db2.gz	IUSSFVQIXXGEAQ-MRVPVSSYSA-N	0	0	171.215	0.726	10	30		ACEERN
O=C(CCS)NCc1ccon1	236569873	572838481	/nfs/dbraw/zinc/83/84/81/572838481.db2.gz	NMVAGZRARUXFPD-UHFFFAOYSA-N	0	0	186.236	0.611	10	30		ACEERN
CC#CCOC(=O)COC(F)F	307956031	572838514	/nfs/dbraw/zinc/83/85/14/572838514.db2.gz	FOQQYRQOQZYZKO-UHFFFAOYSA-N	0	0	178.134	0.792	10	30		ACEERN
C=C[C@H](C)ONCCCO	306905544	572838593	/nfs/dbraw/zinc/83/85/93/572838593.db2.gz	LDQRQRUDIYCAKD-ZETCQYMHSA-N	0	0	145.202	0.465	10	30		ACEERN
C[C@@H](O)CON=Cc1cccnc1	308148382	572838667	/nfs/dbraw/zinc/83/86/67/572838667.db2.gz	FGRCJEXVYXDALG-MRVPVSSYSA-N	0	0	180.207	0.813	10	30		ACEERN
C#CC[NH2+]CCC[C@H](C)C(=O)[O-]	307956052	572838736	/nfs/dbraw/zinc/83/87/36/572838736.db2.gz	FPNWLJWITYYGKS-QMMMGPOBSA-N	0	0	169.224	0.710	10	30		ACEERN
CC[C@H](C#N)NC(=O)N(C)CC	85966103	572838788	/nfs/dbraw/zinc/83/87/88/572838788.db2.gz	AKYXSPRLXAFPOD-SSDOTTSWSA-N	0	0	169.228	0.950	10	30		ACEERN
O=C(CCS)NCc1cccnn1	236569804	572838844	/nfs/dbraw/zinc/83/88/44/572838844.db2.gz	CBSPAAGZLNHSNU-UHFFFAOYSA-N	0	0	197.263	0.413	10	30		ACEERN
C=C(C[NH2+][C@H]1CCCC[C@@H]1O)C(=O)[O-]	236571289	572838931	/nfs/dbraw/zinc/83/89/31/572838931.db2.gz	JMAMLCYCEDTUPE-IUCAKERBSA-N	0	0	199.250	0.520	10	30		ACEERN
CCN(C)C(=O)N(C)[C@H](C)C#N	85966206	572838963	/nfs/dbraw/zinc/83/89/63/572838963.db2.gz	XBBDWOBNDRSFAN-SSDOTTSWSA-N	0	0	169.228	0.902	10	30		ACEERN
C=CCOCCNC(=O)OCC	307958399	572838989	/nfs/dbraw/zinc/83/89/89/572838989.db2.gz	HYTSHURNTUAHBC-UHFFFAOYSA-N	0	0	173.212	0.935	10	30		ACEERN
C#CCCC(=O)NC[C@@H]1CCC[C@@H]1O	236565955	572839005	/nfs/dbraw/zinc/83/90/05/572839005.db2.gz	JOYNBYZJXXICDV-UWVGGRQHSA-N	0	0	195.262	0.677	10	30		ACEERN
C=CC[C@H](C)[C@@H]1OC(=O)C[C@H]1O	306919369	572839013	/nfs/dbraw/zinc/83/90/13/572839013.db2.gz	DOWAKZTUMYTADJ-OOZYFLPDSA-N	0	0	170.208	0.875	10	30		ACEERN
CCN(C)C(=O)N(C)CCC#N	85966026	572839162	/nfs/dbraw/zinc/83/91/62/572839162.db2.gz	HLALDDGSUYKOCJ-UHFFFAOYSA-N	0	0	169.228	0.904	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CC[C@@H]2[C@H]1O	306950504	572839303	/nfs/dbraw/zinc/83/93/03/572839303.db2.gz	ZFPDQZUYELKXEE-DJLDLDEBSA-N	0	0	179.219	0.197	10	30		ACEERN
CCC[C@@H](C#N)OC(=O)COC	307957942	572839391	/nfs/dbraw/zinc/83/93/91/572839391.db2.gz	SOKLULFDUGRQBU-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C=C/C(C)C	308148804	572841058	/nfs/dbraw/zinc/84/10/58/572841058.db2.gz	NENHNFDGNOMDMU-VUHVRTRXSA-N	0	0	183.251	0.862	10	30		ACEERN
C#CCCn1occc1=O	306973532	572839455	/nfs/dbraw/zinc/83/94/55/572839455.db2.gz	XBNGJPYTNGKDBU-UHFFFAOYSA-N	0	0	137.138	0.465	10	30		ACEERN
C=C[C@H]1C[C@@H](O)[C@@H](OC)O1	306997162	572839460	/nfs/dbraw/zinc/83/94/60/572839460.db2.gz	VGLLAMFONPCIAU-XVMARJQXSA-N	0	0	144.170	0.295	10	30		ACEERN
CC[C@](C)(N[C@H](C)C#N)C(N)=O	307958078	572839524	/nfs/dbraw/zinc/83/95/24/572839524.db2.gz	HUVNLGLRPVWFCJ-SVRRBLITSA-N	0	0	169.228	0.142	10	30		ACEERN
C=C(COC)[C@H](C)NN	306950787	572840112	/nfs/dbraw/zinc/84/01/12/572840112.db2.gz	CVOBCSZRQHZNSQ-LURJTMIESA-N	0	0	130.191	0.041	10	30		ACEERN
C[C@@](O)(C[NH2+]CCC#N)C1CC1	307958485	572840119	/nfs/dbraw/zinc/84/01/19/572840119.db2.gz	ICSACBIHSTTYSJ-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C=C\C(C)C	308148803	572840190	/nfs/dbraw/zinc/84/01/90/572840190.db2.gz	NENHNFDGNOMDMU-UDIARPCQSA-N	0	0	183.251	0.862	10	30		ACEERN
C#CCC(=O)N1CC[C@@](C)(CO)C1	306946757	572840366	/nfs/dbraw/zinc/84/03/66/572840366.db2.gz	NLLXNGDJMDYTIV-SNVBAGLBSA-N	0	0	181.235	0.241	10	30		ACEERN
C[C@H](C#N)NC[C@@](C)(O)C1CC1	307957837	572840415	/nfs/dbraw/zinc/84/04/15/572840415.db2.gz	HPJKSGBPDOPWDF-VXNVDRBHSA-N	0	0	168.240	0.649	10	30		ACEERN
C=CCOc1ncncc1C#N	306964994	572840426	/nfs/dbraw/zinc/84/04/26/572840426.db2.gz	NCABUJQYMGQZCU-UHFFFAOYSA-N	0	0	161.164	0.913	10	30		ACEERN
Cn1cncc1CN1CCC[C@@H]1C#N	401828760	572840477	/nfs/dbraw/zinc/84/04/77/572840477.db2.gz	IKIDFJSAJMEVOA-SECBINFHSA-N	0	0	190.250	0.908	10	30		ACEERN
C#CC(=O)NC[C@](C)(CC)CO	307957594	572840509	/nfs/dbraw/zinc/84/05/09/572840509.db2.gz	SIFGOVPEWAWQEU-VIFPVBQESA-N	0	0	169.224	0.144	10	30		ACEERN
Cn1cncc1CN1CCC[C@H]1C#N	401828761	572840541	/nfs/dbraw/zinc/84/05/41/572840541.db2.gz	IKIDFJSAJMEVOA-VIFPVBQESA-N	0	0	190.250	0.908	10	30		ACEERN
CC(C)[C@H](C#N)N1CCN(C=O)CC1	71507204	572840563	/nfs/dbraw/zinc/84/05/63/572840563.db2.gz	QOLDXWBJMATIGW-JTQLQIEISA-N	0	0	195.266	0.309	10	30		ACEERN
C#CCNCc1nnc(C(C)C)o1	308148840	572840672	/nfs/dbraw/zinc/84/06/72/572840672.db2.gz	NHUYDJGVKIEYMX-UHFFFAOYSA-N	0	0	179.223	0.916	10	30		ACEERN
C#CC(=O)NC[C@@](C)(CC)CO	307957592	572840704	/nfs/dbraw/zinc/84/07/04/572840704.db2.gz	SIFGOVPEWAWQEU-SECBINFHSA-N	0	0	169.224	0.144	10	30		ACEERN
CC[C@](C)(N[C@@H](C)C#N)C(N)=O	307958079	572840735	/nfs/dbraw/zinc/84/07/35/572840735.db2.gz	HUVNLGLRPVWFCJ-XPUUQOCRSA-N	0	0	169.228	0.142	10	30		ACEERN
C=C1C[C@@H]2C[C@H](O)C[C@H]1O2	306989932	572840929	/nfs/dbraw/zinc/84/09/29/572840929.db2.gz	ICKXXCOEQCHEIJ-XLPZGREQSA-N	0	0	140.182	0.855	10	30		ACEERN
C#CCSCCC(=O)NC	306970521	572840960	/nfs/dbraw/zinc/84/09/60/572840960.db2.gz	JDODYBQTKQREBB-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
C=C1CCN(C[C@H]([NH3+])C(=O)[O-])CC1	306988048	572840995	/nfs/dbraw/zinc/84/09/95/572840995.db2.gz	ZUIFBADGHIPGKL-QMMMGPOBSA-N	0	0	184.239	0.050	10	30		ACEERN
C=CCN(CC)C(=O)C1COC1	307958008	572841047	/nfs/dbraw/zinc/84/10/47/572841047.db2.gz	SUSHVMWTVRZERA-UHFFFAOYSA-N	0	0	169.224	0.667	10	30		ACEERN
C=CCC(=O)N1C[C@H](O)CC[C@H]1C	306973702	572841326	/nfs/dbraw/zinc/84/13/26/572841326.db2.gz	VQROJGJXFUNRRS-RKDXNWHRSA-N	0	0	183.251	0.934	10	30		ACEERN
C#CCC[C@@H](O)CNC(=O)OC	308149001	572841466	/nfs/dbraw/zinc/84/14/66/572841466.db2.gz	LTSSUZUIDQIHEN-SSDOTTSWSA-N	0	0	171.196	0.117	10	30		ACEERN
COC(=O)C#C[C@]1(C)C[C@@H]1F	306960799	572841671	/nfs/dbraw/zinc/84/16/71/572841671.db2.gz	ZOPPOQSXVVBOBK-POYBYMJQSA-N	0	0	156.156	0.911	10	30		ACEERN
C=CCOC(=O)[C@H]1CCCN1C	308148661	572841729	/nfs/dbraw/zinc/84/17/29/572841729.db2.gz	LSQPGHDSOSCSTD-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
C[C@](O)(C[NH2+]CCC#N)C1CC1	307958486	572841767	/nfs/dbraw/zinc/84/17/67/572841767.db2.gz	ICSACBIHSTTYSJ-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
C#CCC[C@H](O)CNC(=O)OC	308149002	572841908	/nfs/dbraw/zinc/84/19/08/572841908.db2.gz	LTSSUZUIDQIHEN-ZETCQYMHSA-N	0	0	171.196	0.117	10	30		ACEERN
C[C@H](C#N)NC[C@](C)(O)C1CC1	307957834	572841938	/nfs/dbraw/zinc/84/19/38/572841938.db2.gz	HPJKSGBPDOPWDF-APPZFPTMSA-N	0	0	168.240	0.649	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H]1C	306929658	572841944	/nfs/dbraw/zinc/84/19/44/572841944.db2.gz	BBWVPXQGJPOQIN-NKWVEPMBSA-N	0	0	138.166	0.819	10	30		ACEERN
C[C@](O)(CCC=O)[C@@H]1CCOC1	307958762	572842368	/nfs/dbraw/zinc/84/23/68/572842368.db2.gz	IHTOAZBPSVJHLE-BDAKNGLRSA-N	0	0	172.224	0.753	10	30		ACEERN
C#CCN[C@H](C)c1ccncn1	306961071	572842283	/nfs/dbraw/zinc/84/22/83/572842283.db2.gz	AJNDNJQJCYUUSU-MRVPVSSYSA-N	0	0	161.208	0.760	10	30		ACEERN
COC(=O)[C@@H](C#N)C[C@@H]1CCOC1	308149769	572842621	/nfs/dbraw/zinc/84/26/21/572842621.db2.gz	GKCOFHHZAPBAIT-JGVFFNPUSA-N	0	0	183.207	0.726	10	30		ACEERN
CC#CC(=O)N1C[C@@H](CO)C[C@@H](C)C1	306975009	572842767	/nfs/dbraw/zinc/84/27/67/572842767.db2.gz	XTXHXJKPWCKJNR-ZJUUUORDSA-N	0	0	195.262	0.487	10	30		ACEERN
CC(=O)N[C@@H](C=O)Cc1ccccc1	118489862	572842676	/nfs/dbraw/zinc/84/26/76/572842676.db2.gz	XFCMVVZOTZZXLW-LLVKDONJSA-N	0	0	191.230	0.933	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)C[C@@H](CO)C1	306975005	572842689	/nfs/dbraw/zinc/84/26/89/572842689.db2.gz	XTXHXJKPWCKJNR-NXEZZACHSA-N	0	0	195.262	0.487	10	30		ACEERN
COC(=O)[C@@H](C#N)C[C@H]1CCOC1	308149768	572842714	/nfs/dbraw/zinc/84/27/14/572842714.db2.gz	GKCOFHHZAPBAIT-HTQZYQBOSA-N	0	0	183.207	0.726	10	30		ACEERN
C=CCCC(=O)c1cn(C)nn1	307954719	572842740	/nfs/dbraw/zinc/84/27/40/572842740.db2.gz	DJBSRJOBAUHAMF-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
CCOCC(=O)O[C@@H](C)CC#N	308151061	572842760	/nfs/dbraw/zinc/84/27/60/572842760.db2.gz	MUKOXKINAYLMJN-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
C#CCN(CC(=C)C)S(C)(=O)=O	307954750	572842910	/nfs/dbraw/zinc/84/29/10/572842910.db2.gz	DMBRMWRGIDQDJD-UHFFFAOYSA-N	0	0	187.264	0.457	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CC(C)C	307954417	572842930	/nfs/dbraw/zinc/84/29/30/572842930.db2.gz	QFLQBUWAHCGWCS-QMMMGPOBSA-N	0	0	171.240	0.696	10	30		ACEERN
CCONCC#CCNOCC	308150693	572842947	/nfs/dbraw/zinc/84/29/47/572842947.db2.gz	MNWXHUDQUVSHME-UHFFFAOYSA-N	0	0	172.228	0.072	10	30		ACEERN
C=C[C@H](C)OC(=O)CNC(C)=O	307958696	572842958	/nfs/dbraw/zinc/84/29/58/572842958.db2.gz	UEFVIBQWVVMYIY-LURJTMIESA-N	0	0	171.196	0.240	10	30		ACEERN
C[C@@](O)(CCC=O)[C@H]1CCOC1	307958763	572842991	/nfs/dbraw/zinc/84/29/91/572842991.db2.gz	IHTOAZBPSVJHLE-DTWKUNHWSA-N	0	0	172.224	0.753	10	30		ACEERN
CC#CC(=O)NN1CCCCC1=O	306973861	572843005	/nfs/dbraw/zinc/84/30/05/572843005.db2.gz	XPLPDRSQZWJZJW-UHFFFAOYSA-N	0	0	180.207	0.053	10	30		ACEERN
C=CCC(=O)OCC(C)=O	306929786	572843020	/nfs/dbraw/zinc/84/30/20/572843020.db2.gz	BCEIWSBFDIHQBV-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
CC[C@H]1OC(=O)N(C)[C@@H]1C#N	77260755	572847204	/nfs/dbraw/zinc/84/72/04/572847204.db2.gz	MXMSICCPBAPSLC-PHDIDXHHSA-N	0	0	154.169	0.739	10	30		ACEERN
C#CCCNS(=O)(=O)C/C=C\C	307963362	572843068	/nfs/dbraw/zinc/84/30/68/572843068.db2.gz	YZBSBDFZFMLTKG-XQRVVYSFSA-N	0	0	187.264	0.505	10	30		ACEERN
C#C[C@@H](C)N(C)S(=O)(=O)C(F)F	306955041	572843092	/nfs/dbraw/zinc/84/30/92/572843092.db2.gz	PRXBJDQSESIUDR-RXMQYKEDSA-N	0	0	197.206	0.492	10	30		ACEERN
C[C@H](O)CCC(=O)O[C@@H](C)C#N	307958912	572847776	/nfs/dbraw/zinc/84/77/76/572847776.db2.gz	ULPVCJQHTMNRHC-BQBZGAKWSA-N	0	0	171.196	0.603	10	30		ACEERN
CC(C)(CC#N)COC(=O)CO	307963431	572843371	/nfs/dbraw/zinc/84/33/71/572843371.db2.gz	ZFVYTGUURCZNLG-UHFFFAOYSA-N	0	0	171.196	0.462	10	30		ACEERN
C#CCCNS(=O)(=O)C/C=C/C	307963361	572843388	/nfs/dbraw/zinc/84/33/88/572843388.db2.gz	YZBSBDFZFMLTKG-GQCTYLIASA-N	0	0	187.264	0.505	10	30		ACEERN
CC(C)[C@H](NCC#N)C(C)(C)O	307958741	572843469	/nfs/dbraw/zinc/84/34/69/572843469.db2.gz	IGJGGHAQRIRFGR-QMMMGPOBSA-N	0	0	170.256	0.895	10	30		ACEERN
C#CCCN(C)S(=O)(=O)C(C)C	307958782	572843478	/nfs/dbraw/zinc/84/34/78/572843478.db2.gz	IKGHMPBRIWMFBG-UHFFFAOYSA-N	0	0	189.280	0.680	10	30		ACEERN
CC#CC(=O)N1CC[C@](C)(F)C1	306928551	572843512	/nfs/dbraw/zinc/84/35/12/572843512.db2.gz	YPQZEJCOAIGFOL-VIFPVBQESA-N	0	0	169.199	0.970	10	30		ACEERN
C=CC[C@@H](O)[C@@H]1CSC[C@@H]1O	306991723	572843534	/nfs/dbraw/zinc/84/35/34/572843534.db2.gz	KKULYKVOEKXFGF-RNJXMRFFSA-N	0	0	174.265	0.647	10	30		ACEERN
CCOC1CC(O)(CCC=O)C1	307958761	572843539	/nfs/dbraw/zinc/84/35/39/572843539.db2.gz	IHOWQHYJIDAZQJ-UHFFFAOYSA-N	0	0	172.224	0.896	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	306940324	572843659	/nfs/dbraw/zinc/84/36/59/572843659.db2.gz	BRTFFTAFIXLHSD-AXTSPUMRSA-N	0	0	193.246	0.407	10	30		ACEERN
CSC[C@@H](C)NC(=O)CCC=O	308145615	572852587	/nfs/dbraw/zinc/85/25/87/572852587.db2.gz	JXUHCORIXGLRPG-SSDOTTSWSA-N	0	0	189.280	0.833	10	30		ACEERN
C#CCC1(O)CSC1	306916680	572843810	/nfs/dbraw/zinc/84/38/10/572843810.db2.gz	XHUIPRJNMOOSNW-UHFFFAOYSA-N	0	0	128.196	0.488	10	30		ACEERN
C#CCN1C(=O)[C@@H](C)C[C@@H]1C	306958309	572843903	/nfs/dbraw/zinc/84/39/03/572843903.db2.gz	VIHZYVDQQPBGCN-YUMQZZPRSA-N	0	0	151.209	0.877	10	30		ACEERN
C#C[C@H](C)Oc1ncncc1C#N	306915785	572843950	/nfs/dbraw/zinc/84/39/50/572843950.db2.gz	VYCHMDMFRDDCIH-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
COc1ccccc1C(CO)=NO	308150850	572843953	/nfs/dbraw/zinc/84/39/53/572843953.db2.gz	HSHKNNUQIMJHMN-UHFFFAOYSA-N	0	0	181.191	0.866	10	30		ACEERN
C#CCN1CCO[C@H]2CCOC[C@H]21	306996641	572843997	/nfs/dbraw/zinc/84/39/97/572843997.db2.gz	SXCSEXVVBVFQQU-ZJUUUORDSA-N	0	0	181.235	0.109	10	30		ACEERN
COC(=O)[C@H](C#N)C[C@H]1CCOC1	308149770	572844186	/nfs/dbraw/zinc/84/41/86/572844186.db2.gz	GKCOFHHZAPBAIT-SFYZADRCSA-N	0	0	183.207	0.726	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@H]1C[C@@H]1C	306925447	572844192	/nfs/dbraw/zinc/84/41/92/572844192.db2.gz	MGYFZPZMAVEPFC-XHNCKOQMSA-N	0	0	180.251	0.963	10	30		ACEERN
C=C1C[C@]2(C)C[C@@H](O)C(=O)[C@@]1(C)O2	306930989	572844273	/nfs/dbraw/zinc/84/42/73/572844273.db2.gz	CFGDIEFZNNPWEP-QNSHHTMESA-N	0	0	182.219	0.814	10	30		ACEERN
Cn1cnc([C@H](O)CCC=O)c1	307958800	572844295	/nfs/dbraw/zinc/84/42/95/572844295.db2.gz	ILLCTCZLNYMBLP-MRVPVSSYSA-N	0	0	168.196	0.433	10	30		ACEERN
C#CCn1cnc([C@H](C)OC)c1N	306907828	572844324	/nfs/dbraw/zinc/84/43/24/572844324.db2.gz	DKACOGRNDKBJJC-ZETCQYMHSA-N	0	0	179.223	0.806	10	30		ACEERN
C[C@@](O)(CCC=O)[C@@H]1CCOC1	307958765	572844378	/nfs/dbraw/zinc/84/43/78/572844378.db2.gz	IHTOAZBPSVJHLE-RKDXNWHRSA-N	0	0	172.224	0.753	10	30		ACEERN
COCCOC(=O)N(C)CC#N	308149702	572844411	/nfs/dbraw/zinc/84/44/11/572844411.db2.gz	MFLPJTNAQRFPHW-UHFFFAOYSA-N	0	0	172.184	0.225	10	30		ACEERN
C=C1C[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12	306960168	572844490	/nfs/dbraw/zinc/84/44/90/572844490.db2.gz	YQWJNLLYPZHWLQ-PRJMDXOYSA-N	0	0	170.208	0.827	10	30		ACEERN
C=CC[C@@H](C[C@H](O)CO)OCOC	308149401	572844608	/nfs/dbraw/zinc/84/46/08/572844608.db2.gz	GNAHWNIKCXCRJP-IUCAKERBSA-N	0	0	190.239	0.295	10	30		ACEERN
C=C[C@@H](C)OC(=O)CNC(C)=O	307958697	572844573	/nfs/dbraw/zinc/84/45/73/572844573.db2.gz	UEFVIBQWVVMYIY-ZCFIWIBFSA-N	0	0	171.196	0.240	10	30		ACEERN
C#CCNC(=S)N(C)CC1CC1	308149560	572844714	/nfs/dbraw/zinc/84/47/14/572844714.db2.gz	MAKUXDDNXSAKRX-UHFFFAOYSA-N	0	0	182.292	0.836	10	30		ACEERN
C#CCCC(=O)NC[C@H]1CCCO1	75421359	572844734	/nfs/dbraw/zinc/84/47/34/572844734.db2.gz	WLOZZQQFPWYLCI-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
CCC[C@H](C#N)NC(=O)N(C)C	85956357	572845225	/nfs/dbraw/zinc/84/52/25/572845225.db2.gz	YWTDOXQFPJYSEO-SSDOTTSWSA-N	0	0	169.228	0.950	10	30		ACEERN
C#CCCC(=O)OCCOC	75421423	572845372	/nfs/dbraw/zinc/84/53/72/572845372.db2.gz	IWSUHQDJYHYALI-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
CC(C)N(CC#N)[C@H]1C[C@@H]1CO	307958987	572845396	/nfs/dbraw/zinc/84/53/96/572845396.db2.gz	IRNQGJJVVTYODZ-BDAKNGLRSA-N	0	0	168.240	0.601	10	30		ACEERN
C#C[C@H](C)n1cnc(C(=O)OC)c1N	234613775	572845428	/nfs/dbraw/zinc/84/54/28/572845428.db2.gz	JOKHLZRJDWLHBB-LURJTMIESA-N	0	0	193.206	0.446	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CC[C@H]2C1=O	306906920	572845470	/nfs/dbraw/zinc/84/54/70/572845470.db2.gz	MTTHAMDUHFEEQA-HTQZYQBOSA-N	0	0	177.203	0.405	10	30		ACEERN
C#CCCC(=O)OCCOCC	75421376	572845516	/nfs/dbraw/zinc/84/55/16/572845516.db2.gz	DFFKLSRKVNYAEL-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
C#CC[C@@H](C)C(=O)OCCOC	75421422	572845951	/nfs/dbraw/zinc/84/59/51/572845951.db2.gz	ZJZHZISADPTVEC-MRVPVSSYSA-N	0	0	170.208	0.835	10	30		ACEERN
C=C(C[N@@H+]1CC[C@@H](CO)C1)OC	308153070	572847214	/nfs/dbraw/zinc/84/72/14/572847214.db2.gz	NPMATMNNSCAMKN-SECBINFHSA-N	0	0	171.240	0.461	10	30		ACEERN
C#CCCC(=O)NCCOC	75421356	572845681	/nfs/dbraw/zinc/84/56/81/572845681.db2.gz	FRRQCHMKGPKAJI-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
C=CCN(CC)C(=O)[C@H]1CCO1	307958826	572845810	/nfs/dbraw/zinc/84/58/10/572845810.db2.gz	UGBCUHTYUKACBH-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
CC[C@@H]1OC(=O)N(C)[C@H]1C#N	77260753	572845876	/nfs/dbraw/zinc/84/58/76/572845876.db2.gz	MXMSICCPBAPSLC-WDSKDSINSA-N	0	0	154.169	0.739	10	30		ACEERN
N#Cc1cccc(-n2nncc2C=O)c1	75422612	572845898	/nfs/dbraw/zinc/84/58/98/572845898.db2.gz	RKJFTVRXWNRCNQ-UHFFFAOYSA-N	0	0	198.185	0.951	10	30		ACEERN
C=C[C@@H]1COC(=O)[C@@H](O)[C@H]1C	306969730	572845969	/nfs/dbraw/zinc/84/59/69/572845969.db2.gz	PVAZWCQVQQJRAZ-XVMARJQXSA-N	0	0	156.181	0.342	10	30		ACEERN
C#CC[C@H](C)C(=O)OCCOC	75421421	572846015	/nfs/dbraw/zinc/84/60/15/572846015.db2.gz	ZJZHZISADPTVEC-QMMMGPOBSA-N	0	0	170.208	0.835	10	30		ACEERN
CCC[C@H]1OC(=O)N[C@H]1C#N	77260747	572846039	/nfs/dbraw/zinc/84/60/39/572846039.db2.gz	DRVCMFUGQWHUAJ-NTSWFWBYSA-N	0	0	154.169	0.787	10	30		ACEERN
C#CCCC(=O)NC[C@@H]1CCCO1	75421358	572846161	/nfs/dbraw/zinc/84/61/61/572846161.db2.gz	WLOZZQQFPWYLCI-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
CCN(CC)C(=O)N[C@H](C)C#N	85958527	572846195	/nfs/dbraw/zinc/84/61/95/572846195.db2.gz	WIVRPFNXYPQVPG-SSDOTTSWSA-N	0	0	169.228	0.950	10	30		ACEERN
CCC[C@@H]1OC(=O)N[C@H]1C#N	77260748	572846276	/nfs/dbraw/zinc/84/62/76/572846276.db2.gz	DRVCMFUGQWHUAJ-WDSKDSINSA-N	0	0	154.169	0.787	10	30		ACEERN
COCC1(CC(N)=NO)CCC1	307963656	572846289	/nfs/dbraw/zinc/84/62/89/572846289.db2.gz	OWGLRLXXEJEBJZ-UHFFFAOYSA-N	0	0	172.228	0.940	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H]1CCO1	307959721	572848745	/nfs/dbraw/zinc/84/87/45/572848745.db2.gz	VIJHHWQMMRNBIL-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
C[C@H](O)CCC(=O)O[C@H](C)C#N	307959113	572846336	/nfs/dbraw/zinc/84/63/36/572846336.db2.gz	ULPVCJQHTMNRHC-NKWVEPMBSA-N	0	0	171.196	0.603	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)N(C)C	85956356	572846337	/nfs/dbraw/zinc/84/63/37/572846337.db2.gz	YWTDOXQFPJYSEO-ZETCQYMHSA-N	0	0	169.228	0.950	10	30		ACEERN
C#CCCCN(C)OC	306967395	572846381	/nfs/dbraw/zinc/84/63/81/572846381.db2.gz	MSMKISTUODNLIQ-UHFFFAOYSA-N	0	0	127.187	0.893	10	30		ACEERN
CC(C)N(CC#N)C(=O)N(C)C	85956408	572846391	/nfs/dbraw/zinc/84/63/91/572846391.db2.gz	ZIXFVCWTJFNANU-UHFFFAOYSA-N	0	0	169.228	0.902	10	30		ACEERN
C=C(CC)C[C@H](CO)C[C@H](O)CO	308152583	572846401	/nfs/dbraw/zinc/84/64/01/572846401.db2.gz	JPYIANAVFBNQKX-UWVGGRQHSA-N	0	0	188.267	0.695	10	30		ACEERN
CO[C@@H](C)C(N)=NOCCCF	308145234	572848747	/nfs/dbraw/zinc/84/87/47/572848747.db2.gz	JQGVQIMCUPGVBV-LURJTMIESA-N	0	0	178.207	0.670	10	30		ACEERN
CCC[C@H]1OC(=O)N[C@@H]1C#N	77260749	572846457	/nfs/dbraw/zinc/84/64/57/572846457.db2.gz	DRVCMFUGQWHUAJ-PHDIDXHHSA-N	0	0	154.169	0.787	10	30		ACEERN
C=C(C[N@@H+]1CC[C@H](CO)C1)OC	308153072	572846472	/nfs/dbraw/zinc/84/64/72/572846472.db2.gz	NPMATMNNSCAMKN-VIFPVBQESA-N	0	0	171.240	0.461	10	30		ACEERN
C#CCCC(=O)O[C@H](C)COC	75421430	572846478	/nfs/dbraw/zinc/84/64/78/572846478.db2.gz	ZHMIXSSRICLHOR-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C=CCN(CC)C(=O)[C@@H]1CCO1	307958827	572846507	/nfs/dbraw/zinc/84/65/07/572846507.db2.gz	UGBCUHTYUKACBH-QMMMGPOBSA-N	0	0	169.224	0.810	10	30		ACEERN
C[C@@H](O)/C=C\C#CC#CCCCO	308153099	572846511	/nfs/dbraw/zinc/84/65/11/572846511.db2.gz	KAQGFRAFXYIEGQ-GXMKHXEJSA-N	0	0	178.231	0.703	10	30		ACEERN
CC(C)(F)C(=O)N(CC#N)CC#N	308151665	572846546	/nfs/dbraw/zinc/84/65/46/572846546.db2.gz	RCSFUTOGCRJRHL-UHFFFAOYSA-N	0	0	183.186	0.610	10	30		ACEERN
CC[C@H]1OC(=O)N(C)[C@H]1C#N	77260751	572846551	/nfs/dbraw/zinc/84/65/51/572846551.db2.gz	MXMSICCPBAPSLC-NTSWFWBYSA-N	0	0	154.169	0.739	10	30		ACEERN
CC#CC(=O)N1[C@@H](C)COC[C@H]1C	306966156	572846650	/nfs/dbraw/zinc/84/66/50/572846650.db2.gz	LAWHLAYEJVOTNR-DTORHVGOSA-N	0	0	181.235	0.646	10	30		ACEERN
CC(=NNCCCO)c1ccco1	308151848	572846636	/nfs/dbraw/zinc/84/66/36/572846636.db2.gz	OWLYLVCIPXBAGZ-UHFFFAOYSA-N	0	0	182.223	0.976	10	30		ACEERN
C#C[C@@H](C)n1cnc(C(=O)OC)c1N	234615084	572846724	/nfs/dbraw/zinc/84/67/24/572846724.db2.gz	JOKHLZRJDWLHBB-ZCFIWIBFSA-N	0	0	193.206	0.446	10	30		ACEERN
CCN(CC)C(=O)N(C)CC#N	85958554	572846835	/nfs/dbraw/zinc/84/68/35/572846835.db2.gz	VSRPRGPRVYEIIG-UHFFFAOYSA-N	0	0	169.228	0.904	10	30		ACEERN
CCN(CC)C(=O)N[C@@H](C)C#N	85958524	572846903	/nfs/dbraw/zinc/84/69/03/572846903.db2.gz	WIVRPFNXYPQVPG-ZETCQYMHSA-N	0	0	169.228	0.950	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C(C)=C\C	307958859	572847066	/nfs/dbraw/zinc/84/70/66/572847066.db2.gz	UIPIIURWNRGZAA-NZGHECTNSA-N	0	0	169.224	0.616	10	30		ACEERN
CCC[C@@H]1OC(=O)N[C@@H]1C#N	77260750	572847089	/nfs/dbraw/zinc/84/70/89/572847089.db2.gz	DRVCMFUGQWHUAJ-RITPCOANSA-N	0	0	154.169	0.787	10	30		ACEERN
CC(C)N(CC#N)[C@@H]1C[C@@H]1CO	307958992	572847195	/nfs/dbraw/zinc/84/71/95/572847195.db2.gz	IRNQGJJVVTYODZ-RKDXNWHRSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@@H](C#N)OC(=O)CC[C@@H](C)O	307959115	572847228	/nfs/dbraw/zinc/84/72/28/572847228.db2.gz	ULPVCJQHTMNRHC-RQJHMYQMSA-N	0	0	171.196	0.603	10	30		ACEERN
C=CCN1CCOC[C@H]1CC(C)=O	308152413	572847255	/nfs/dbraw/zinc/84/72/55/572847255.db2.gz	PEBZXEUSUAKICD-SNVBAGLBSA-N	0	0	183.251	0.852	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C(C)=C/C	307958858	572847357	/nfs/dbraw/zinc/84/73/57/572847357.db2.gz	UIPIIURWNRGZAA-IPWDFOCMSA-N	0	0	169.224	0.616	10	30		ACEERN
OCCOc1cccc(C=NO)c1	308151521	572847378	/nfs/dbraw/zinc/84/73/78/572847378.db2.gz	IGHGJOGAWCYBSQ-UHFFFAOYSA-N	0	0	181.191	0.866	10	30		ACEERN
C=CCN1CCOC[C@@H]1CC(C)=O	308152411	572847398	/nfs/dbraw/zinc/84/73/98/572847398.db2.gz	PEBZXEUSUAKICD-JTQLQIEISA-N	0	0	183.251	0.852	10	30		ACEERN
C#CCCNC(=O)NOCC(C)C	308151782	572847481	/nfs/dbraw/zinc/84/74/81/572847481.db2.gz	OTHROMAYRNPCHN-UHFFFAOYSA-N	0	0	184.239	0.897	10	30		ACEERN
CCOCCN(C)C[C@H](C#N)NC	87979033	572847502	/nfs/dbraw/zinc/84/75/02/572847502.db2.gz	JXBIAXDUWNLRCP-VIFPVBQESA-N	0	0	185.271	0.066	10	30		ACEERN
C#CCn1nnnc1C(C)(C)C	306934140	572847543	/nfs/dbraw/zinc/84/75/43/572847543.db2.gz	DXVPDBFXCPQSAY-UHFFFAOYSA-N	0	0	164.212	0.604	10	30		ACEERN
CCOCCN(C)C[C@](C)(C#N)NC	87978999	572847554	/nfs/dbraw/zinc/84/75/54/572847554.db2.gz	UKLRZWMZBNDDHD-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
CC[C@@H]1OC(=O)N(C)[C@@H]1C#N	77260757	572847667	/nfs/dbraw/zinc/84/76/67/572847667.db2.gz	MXMSICCPBAPSLC-RITPCOANSA-N	0	0	154.169	0.739	10	30		ACEERN
C[C@@H](O)C(=O)OCC(C)(C)C#N	307959162	572847683	/nfs/dbraw/zinc/84/76/83/572847683.db2.gz	UPPBXWBAPVIOLA-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
CC(C)N(CC#N)[C@H]1C[C@H]1CO	307958990	572847781	/nfs/dbraw/zinc/84/77/81/572847781.db2.gz	IRNQGJJVVTYODZ-IUCAKERBSA-N	0	0	168.240	0.601	10	30		ACEERN
CC(C)OCCN(C)C[C@@](C)(N)C#N	87979055	572847791	/nfs/dbraw/zinc/84/77/91/572847791.db2.gz	NSFQMRHCUCPZHP-JTQLQIEISA-N	0	0	199.298	0.584	10	30		ACEERN
CC(C)OCCN(C)C(=O)CC#N	87977533	572847839	/nfs/dbraw/zinc/84/78/39/572847839.db2.gz	WDZBBHUAOJZJCA-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
CC(C)N(CC#N)[C@@H]1C[C@H]1CO	307958988	572847860	/nfs/dbraw/zinc/84/78/60/572847860.db2.gz	IRNQGJJVVTYODZ-DTWKUNHWSA-N	0	0	168.240	0.601	10	30		ACEERN
COC(=O)C#C[C@@H](O)/C=C/C1CC1	306925848	572847884	/nfs/dbraw/zinc/84/78/84/572847884.db2.gz	NTLGXXDPYROHAD-MOVJSRMASA-N	0	0	180.203	0.490	10	30		ACEERN
C[C@H](O)C(=O)OCC(C)(C)C#N	307959160	572847906	/nfs/dbraw/zinc/84/79/06/572847906.db2.gz	UPPBXWBAPVIOLA-LURJTMIESA-N	0	0	171.196	0.460	10	30		ACEERN
C=CCCCN1CCC(=O)C1=O	307963511	572847913	/nfs/dbraw/zinc/84/79/13/572847913.db2.gz	OPZWYGOSWWVPDJ-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
C[C@@H](O)CCC(=O)O[C@H](C)C#N	307959114	572847962	/nfs/dbraw/zinc/84/79/62/572847962.db2.gz	ULPVCJQHTMNRHC-RNFRBKRXSA-N	0	0	171.196	0.603	10	30		ACEERN
C=C(C[N@@H+](C)CCOCC)C(=O)[O-]	87978274	572847981	/nfs/dbraw/zinc/84/79/81/572847981.db2.gz	JZUQWSTXWKOPSI-UHFFFAOYSA-N	0	0	187.239	0.596	10	30		ACEERN
CC(C)OCCN(C)C[C@H](N)C#N	87979074	572848035	/nfs/dbraw/zinc/84/80/35/572848035.db2.gz	GNFYSXMKEICXIS-SECBINFHSA-N	0	0	185.271	0.194	10	30		ACEERN
CCN[C@H](C#N)CN(C)CCOCC	87979002	572848038	/nfs/dbraw/zinc/84/80/38/572848038.db2.gz	OEHVDXLXRWCQOW-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCN[C@@H](C#N)CN(C)CCOCC	87979003	572848057	/nfs/dbraw/zinc/84/80/57/572848057.db2.gz	OEHVDXLXRWCQOW-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
C[C@H](O)/C=C\C#CC#CCCCO	308153098	572848100	/nfs/dbraw/zinc/84/81/00/572848100.db2.gz	KAQGFRAFXYIEGQ-DVBBHNHCSA-N	0	0	178.231	0.703	10	30		ACEERN
CCOCCN(C)C[C@@](C)(N)C#N	87979001	572848181	/nfs/dbraw/zinc/84/81/81/572848181.db2.gz	VGBDXQQWFLFXHP-VIFPVBQESA-N	0	0	185.271	0.196	10	30		ACEERN
CCOCCN(C)C[C@@H](C#N)NC	87979032	572848215	/nfs/dbraw/zinc/84/82/15/572848215.db2.gz	JXBIAXDUWNLRCP-SECBINFHSA-N	0	0	185.271	0.066	10	30		ACEERN
CCOCCN(C)C[C@@](C)(C#N)NC	87978998	572848325	/nfs/dbraw/zinc/84/83/25/572848325.db2.gz	UKLRZWMZBNDDHD-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
C=CCOC(=O)CNC(=O)CC	307960280	572848358	/nfs/dbraw/zinc/84/83/58/572848358.db2.gz	VWTBUOJVWZSVHP-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C[C@H](O)CCC(=O)N[C@@H](C)C#N	307960052	572848364	/nfs/dbraw/zinc/84/83/64/572848364.db2.gz	VPZSZOMWHXYXSQ-BQBZGAKWSA-N	0	0	170.212	0.176	10	30		ACEERN
Cc1nnc(CC[C@@H]2CO2)n1C	689579446	572848441	/nfs/dbraw/zinc/84/84/41/572848441.db2.gz	BPBDFYCSZSEOFT-SSDOTTSWSA-N	0	0	167.212	0.455	10	30		ACEERN
CC#CCOC(=O)C(=O)C1CC1	307959585	572848588	/nfs/dbraw/zinc/84/85/88/572848588.db2.gz	JKALAGWEIMDETO-UHFFFAOYSA-N	0	0	166.176	0.532	10	30		ACEERN
CC(CCO)=NNC[C@H]1C[C@@H]1C	307960422	572848541	/nfs/dbraw/zinc/84/85/41/572848541.db2.gz	WADZJXUOLOCERS-IONNQARKSA-N	0	0	170.256	0.990	10	30		ACEERN
CCOCCN(C)C(=O)C1(C#N)CC1	87977515	572848606	/nfs/dbraw/zinc/84/86/06/572848606.db2.gz	JHCJICNBPGQWLW-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CC(CCO)=NNC[C@@H]1C[C@H]1C	307960420	572848740	/nfs/dbraw/zinc/84/87/40/572848740.db2.gz	WADZJXUOLOCERS-APPZFPTMSA-N	0	0	170.256	0.990	10	30		ACEERN
C[C@H](O)CCC(=O)N[C@H](C)C#N	307960059	572848817	/nfs/dbraw/zinc/84/88/17/572848817.db2.gz	VPZSZOMWHXYXSQ-RQJHMYQMSA-N	0	0	170.212	0.176	10	30		ACEERN
C[C@H](CC#N)N(C)C[C@H](O)C1CC1	308153675	572848843	/nfs/dbraw/zinc/84/88/43/572848843.db2.gz	PWFAKBSAKUYWRC-SCZZXKLOSA-N	0	0	182.267	0.991	10	30		ACEERN
COCCOc1cc(C#N)ncn1	308144522	572848916	/nfs/dbraw/zinc/84/89/16/572848916.db2.gz	NDMILXSOZRWXNV-UHFFFAOYSA-N	0	0	179.179	0.373	10	30		ACEERN
C#CCC[NH2+]C[C@@H](C)CC(=O)[O-]	307959975	572848924	/nfs/dbraw/zinc/84/89/24/572848924.db2.gz	JUZGNMSTNWWBRP-QMMMGPOBSA-N	0	0	169.224	0.710	10	30		ACEERN
C[C@@H](CC#N)N(C)C[C@@H](O)C1CC1	308153676	572848936	/nfs/dbraw/zinc/84/89/36/572848936.db2.gz	PWFAKBSAKUYWRC-WCBMZHEXSA-N	0	0	182.267	0.991	10	30		ACEERN
CC(CCO)=NNC[C@H]1C[C@H]1C	307960423	572849016	/nfs/dbraw/zinc/84/90/16/572849016.db2.gz	WADZJXUOLOCERS-VXNVDRBHSA-N	0	0	170.256	0.990	10	30		ACEERN
CCC#C[C@H](C)N(CCO)OC	307960077	572849019	/nfs/dbraw/zinc/84/90/19/572849019.db2.gz	VQNXNMLJPJACOL-VIFPVBQESA-N	0	0	171.240	0.644	10	30		ACEERN
CC(C)OCCN(C)C[C@](C)(N)C#N	87979054	572849157	/nfs/dbraw/zinc/84/91/57/572849157.db2.gz	NSFQMRHCUCPZHP-SNVBAGLBSA-N	0	0	199.298	0.584	10	30		ACEERN
CO[C@H](C)C(N)=NOCCCF	308145235	572849163	/nfs/dbraw/zinc/84/91/63/572849163.db2.gz	JQGVQIMCUPGVBV-ZCFIWIBFSA-N	0	0	178.207	0.670	10	30		ACEERN
CCn1ccnc1C=NNC1CC1	308145400	572849263	/nfs/dbraw/zinc/84/92/63/572849263.db2.gz	ABBPZJZPHCRZQB-UHFFFAOYSA-N	0	0	178.239	0.989	10	30		ACEERN
C#C[C@]1(C)O[C@@H]2OC=C[C@H]21	306914384	572849309	/nfs/dbraw/zinc/84/93/09/572849309.db2.gz	UWZRYSFLXFNIJY-CSMHCCOUSA-N	0	0	136.150	0.895	10	30		ACEERN
C#CCOCCOC(=O)CSC	308145090	572849313	/nfs/dbraw/zinc/84/93/13/572849313.db2.gz	JNJHXPMRPPCEBG-UHFFFAOYSA-N	0	0	188.248	0.542	10	30		ACEERN
CC(C)OCCN(C)C[C@@H](N)C#N	87979075	572849478	/nfs/dbraw/zinc/84/94/78/572849478.db2.gz	GNFYSXMKEICXIS-VIFPVBQESA-N	0	0	185.271	0.194	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H]1CCO1	307959720	572849483	/nfs/dbraw/zinc/84/94/83/572849483.db2.gz	VIJHHWQMMRNBIL-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
C/C(=C/C[C@H](O)C(C)(C)O)[C@H]1CO1	308153287	572849493	/nfs/dbraw/zinc/84/94/93/572849493.db2.gz	KMKGQUZWSOIKEC-IUYFFOMESA-N	0	0	186.251	0.853	10	30		ACEERN
C#CCC[NH2+]C[C@H](C)CC(=O)[O-]	307959973	572849494	/nfs/dbraw/zinc/84/94/94/572849494.db2.gz	JUZGNMSTNWWBRP-MRVPVSSYSA-N	0	0	169.224	0.710	10	30		ACEERN
CC#CCn1ccc([C@H](C)O)n1	306932941	572849551	/nfs/dbraw/zinc/84/95/51/572849551.db2.gz	CZHQLVOVGLIUFH-QMMMGPOBSA-N	0	0	164.208	0.960	10	30		ACEERN
CO[C@H](C)CNC(=O)CCC=O	308153611	572849559	/nfs/dbraw/zinc/84/95/59/572849559.db2.gz	NQPDWFBEKXSFLU-SSDOTTSWSA-N	0	0	173.212	0.117	10	30		ACEERN
CC(C)C(Cn1cncn1)=NN	307960396	572849605	/nfs/dbraw/zinc/84/96/05/572849605.db2.gz	KHTOVFQHMXZQPS-UHFFFAOYSA-N	0	0	167.216	0.249	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cc[nH]n1	308144568	572849800	/nfs/dbraw/zinc/84/98/00/572849800.db2.gz	KWNZZHGDVGFPSK-LURJTMIESA-N	0	0	179.179	0.869	10	30		ACEERN
CC[C@H](C)S(=O)(=O)NCCC#N	307960099	572851020	/nfs/dbraw/zinc/85/10/20/572851020.db2.gz	VRRBHBLRDWCJSB-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
Cc1nnc(CC[C@H]2CO2)n1C	689579457	572849953	/nfs/dbraw/zinc/84/99/53/572849953.db2.gz	BPBDFYCSZSEOFT-ZETCQYMHSA-N	0	0	167.212	0.455	10	30		ACEERN
CCOc1ccncc1[C@H](O)C=O	308153374	572849992	/nfs/dbraw/zinc/84/99/92/572849992.db2.gz	RYFLORDHSJSYOW-MRVPVSSYSA-N	0	0	181.191	0.713	10	30		ACEERN
CCC#C[C@@H](C)N(CCO)OC	307960076	572850054	/nfs/dbraw/zinc/85/00/54/572850054.db2.gz	VQNXNMLJPJACOL-SECBINFHSA-N	0	0	171.240	0.644	10	30		ACEERN
CN[C@H](C#N)CN(C)CCOC(C)C	87979072	572850083	/nfs/dbraw/zinc/85/00/83/572850083.db2.gz	JXYVAQVWWZUZQT-SNVBAGLBSA-N	0	0	199.298	0.455	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H]1CCO1	307959723	572850098	/nfs/dbraw/zinc/85/00/98/572850098.db2.gz	VIJHHWQMMRNBIL-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
C#CC[NH2+]C[C@H](CC)CC(=O)[O-]	307959792	572850118	/nfs/dbraw/zinc/85/01/18/572850118.db2.gz	JPWGRZDEBDVOBS-MRVPVSSYSA-N	0	0	169.224	0.710	10	30		ACEERN
CCOCCN(C)C[C@](C)(N)C#N	87979000	572850127	/nfs/dbraw/zinc/85/01/27/572850127.db2.gz	VGBDXQQWFLFXHP-SECBINFHSA-N	0	0	185.271	0.196	10	30		ACEERN
CO[C@@H](C)CNC(=O)CCC=O	308153612	572850202	/nfs/dbraw/zinc/85/02/02/572850202.db2.gz	NQPDWFBEKXSFLU-ZETCQYMHSA-N	0	0	173.212	0.117	10	30		ACEERN
CN[C@@H](C#N)CN(C)CCOC(C)C	87979073	572850278	/nfs/dbraw/zinc/85/02/78/572850278.db2.gz	JXYVAQVWWZUZQT-JTQLQIEISA-N	0	0	199.298	0.455	10	30		ACEERN
C#CCNCc1nnc(CC)o1	308144859	572850323	/nfs/dbraw/zinc/85/03/23/572850323.db2.gz	JKBULIFBLHQFFT-UHFFFAOYSA-N	0	0	165.196	0.355	10	30		ACEERN
N#Cc1cc(N)nc(-c2ccncc2)n1	238587666	572850327	/nfs/dbraw/zinc/85/03/27/572850327.db2.gz	NHNFPQQMSTWXOC-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1NCCO[C@H]1C	306998281	572850378	/nfs/dbraw/zinc/85/03/78/572850378.db2.gz	BLXGUAZAPKSTDR-IUCAKERBSA-N	0	0	198.266	0.056	10	30		ACEERN
C=CCCOC(=O)CN(C)C(C)=O	308145388	572850407	/nfs/dbraw/zinc/85/04/07/572850407.db2.gz	AANQUXRATSYVTH-UHFFFAOYSA-N	0	0	185.223	0.584	10	30		ACEERN
C#CC[NH2+]C[C@@H](CC)CC(=O)[O-]	307959793	572850419	/nfs/dbraw/zinc/85/04/19/572850419.db2.gz	JPWGRZDEBDVOBS-QMMMGPOBSA-N	0	0	169.224	0.710	10	30		ACEERN
C[C@@H](O)CCC(=O)N[C@H](C)C#N	307960057	572850491	/nfs/dbraw/zinc/85/04/91/572850491.db2.gz	VPZSZOMWHXYXSQ-RNFRBKRXSA-N	0	0	170.212	0.176	10	30		ACEERN
CC(C)OCCN(C)/C(N)=[NH+]/O	87979373	572850518	/nfs/dbraw/zinc/85/05/18/572850518.db2.gz	ONKRAHKYQNCDOW-UHFFFAOYSA-N	0	0	175.232	0.047	10	30		ACEERN
C[C@@H]1CC(C#N)(OCCO)C[C@@H](C)O1	235363306	572850532	/nfs/dbraw/zinc/85/05/32/572850532.db2.gz	SMPNKZGGOBNPGC-RKDXNWHRSA-N	0	0	199.250	0.845	10	30		ACEERN
C#CC(C)(C)NC(=O)CCC=O	307960376	572850606	/nfs/dbraw/zinc/85/06/06/572850606.db2.gz	KFVFAZYGYUCZTO-UHFFFAOYSA-N	0	0	167.208	0.494	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CC[N@@H+](CC)C1	306972878	572850636	/nfs/dbraw/zinc/85/06/36/572850636.db2.gz	WLWVQSUQAKAIKP-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H]1CCO1	307959724	572850895	/nfs/dbraw/zinc/85/08/95/572850895.db2.gz	VIJHHWQMMRNBIL-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
N#C[C@@H]1C=CCCN1	75517683	572850993	/nfs/dbraw/zinc/85/09/93/572850993.db2.gz	NGRHOOSGNYSZJR-LURJTMIESA-N	0	0	108.144	0.428	10	30		ACEERN
CC(C)(CF)NS(=O)(=O)CC#N	307960058	572851048	/nfs/dbraw/zinc/85/10/48/572851048.db2.gz	JXROUFPXVDOMRK-UHFFFAOYSA-N	0	0	194.231	0.177	10	30		ACEERN
CC[C@@H](C)S(=O)(=O)NCCC#N	307960097	572851052	/nfs/dbraw/zinc/85/10/52/572851052.db2.gz	VRRBHBLRDWCJSB-SSDOTTSWSA-N	0	0	190.268	0.618	10	30		ACEERN
C[C@@H](C#N)NC(=O)CC[C@@H](C)O	307960055	572851085	/nfs/dbraw/zinc/85/10/85/572851085.db2.gz	VPZSZOMWHXYXSQ-NKWVEPMBSA-N	0	0	170.212	0.176	10	30		ACEERN
N#C[C@H]1C=CC[C@@H]1O	75517734	572851192	/nfs/dbraw/zinc/85/11/92/572851192.db2.gz	JNFJEOOIVQAZBI-RITPCOANSA-N	0	0	109.128	0.447	10	30		ACEERN
CCOc1ccncc1[C@@H](O)C=O	308153376	572851360	/nfs/dbraw/zinc/85/13/60/572851360.db2.gz	RYFLORDHSJSYOW-QMMMGPOBSA-N	0	0	181.191	0.713	10	30		ACEERN
CC#CC[C@H](O)c1ccc(OC)nn1	234879596	572851411	/nfs/dbraw/zinc/85/14/11/572851411.db2.gz	CTENOPRZDFCRRH-VIFPVBQESA-N	0	0	192.218	0.932	10	30		ACEERN
N#C[C@H]1C=CCCN1	75517687	572851523	/nfs/dbraw/zinc/85/15/23/572851523.db2.gz	NGRHOOSGNYSZJR-ZCFIWIBFSA-N	0	0	108.144	0.428	10	30		ACEERN
CC(C)[C@H]1OC(=O)N(C)[C@H]1C#N	77262629	572851630	/nfs/dbraw/zinc/85/16/30/572851630.db2.gz	IEOONGHIIZKRGB-NKWVEPMBSA-N	0	0	168.196	0.985	10	30		ACEERN
CC(C)(C)CC=NNS(C)(=O)=O	307960578	572851730	/nfs/dbraw/zinc/85/17/30/572851730.db2.gz	KPTVPWGUUUZQBR-UHFFFAOYSA-N	0	0	192.284	0.958	10	30		ACEERN
C/C(C=O)=N/N(C)C	75518799	572851762	/nfs/dbraw/zinc/85/17/62/572851762.db2.gz	JBZMWANQKKHSQI-WAYWQWQTSA-N	0	0	114.148	0.123	10	30		ACEERN
C=CCN(CC)[C@@H]1CCOC1=O	307960944	572851774	/nfs/dbraw/zinc/85/17/74/572851774.db2.gz	WVDZVLGLVZLNJU-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
C#CCCC(=O)N[C@@H](C#N)CC	307960475	572851854	/nfs/dbraw/zinc/85/18/54/572851854.db2.gz	WFXZIFFPMWDACT-MRVPVSSYSA-N	0	0	164.208	0.818	10	30		ACEERN
C=C(C)[C@@H](O)C(C)(C)O	306988382	572851869	/nfs/dbraw/zinc/85/18/69/572851869.db2.gz	AVZBHZAVIUUCGU-ZCFIWIBFSA-N	0	0	130.187	0.694	10	30		ACEERN
C#CC[C@H](OC(=O)CO)C(C)C	307960558	572851919	/nfs/dbraw/zinc/85/19/19/572851919.db2.gz	KNDZLNVTXHDMOK-QMMMGPOBSA-N	0	0	170.208	0.570	10	30		ACEERN
C#CCN(C)C(=O)N(C)CCOC	308145848	572851921	/nfs/dbraw/zinc/85/19/21/572851921.db2.gz	ADVLTTXLKDPBLG-UHFFFAOYSA-N	0	0	184.239	0.250	10	30		ACEERN
CC(=O)NCCCN(C)[C@@H](C)C#N	308146426	572852099	/nfs/dbraw/zinc/85/20/99/572852099.db2.gz	LXCMNAWLOAQNAM-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
C=CCO[C@@H](C)CNS(C)(=O)=O	307960548	572852173	/nfs/dbraw/zinc/85/21/73/572852173.db2.gz	KMYJNESUIMJSHI-ZETCQYMHSA-N	0	0	193.268	0.127	10	30		ACEERN
CSC[C@H](C)NC(=O)CCC=O	308145616	572852192	/nfs/dbraw/zinc/85/21/92/572852192.db2.gz	JXUHCORIXGLRPG-ZETCQYMHSA-N	0	0	189.280	0.833	10	30		ACEERN
CC[C@@H](O)C(=O)N[C@@H](C#N)C(C)C	308145870	572852222	/nfs/dbraw/zinc/85/22/22/572852222.db2.gz	AFBPCOUQFKVOKM-JGVFFNPUSA-N	0	0	184.239	0.422	10	30		ACEERN
CC(C)[C@@H]1OC(=O)N(C)[C@@H]1C#N	77262641	572852267	/nfs/dbraw/zinc/85/22/67/572852267.db2.gz	IEOONGHIIZKRGB-RQJHMYQMSA-N	0	0	168.196	0.985	10	30		ACEERN
C#CCCC(=O)N[C@H](C#N)CC	307960476	572852287	/nfs/dbraw/zinc/85/22/87/572852287.db2.gz	WFXZIFFPMWDACT-QMMMGPOBSA-N	0	0	164.208	0.818	10	30		ACEERN
CNN[C@H](C)CC#N	75518546	572852329	/nfs/dbraw/zinc/85/23/29/572852329.db2.gz	SNGOQFZIYCGEFV-RXMQYKEDSA-N	0	0	113.164	0.013	10	30		ACEERN
C=CCO[C@H](C)CNS(C)(=O)=O	307960547	572852339	/nfs/dbraw/zinc/85/23/39/572852339.db2.gz	KMYJNESUIMJSHI-SSDOTTSWSA-N	0	0	193.268	0.127	10	30		ACEERN
COCC(=O)OCCO[C@H](C)C#N	308145782	572852374	/nfs/dbraw/zinc/85/23/74/572852374.db2.gz	AAVAOICCSHFAMP-SSDOTTSWSA-N	0	0	187.195	0.105	10	30		ACEERN
CC#CC(=O)N1CCC1	306959625	572852420	/nfs/dbraw/zinc/85/24/20/572852420.db2.gz	YAQDCHAGLHFKCP-UHFFFAOYSA-N	0	0	123.155	0.242	10	30		ACEERN
C#C[C@]1(O)CCN(C(=O)CCC)C1	306929837	572852436	/nfs/dbraw/zinc/85/24/36/572852436.db2.gz	BDSIORUOZYLMPR-JTQLQIEISA-N	0	0	181.235	0.383	10	30		ACEERN
CC[C@H](O)C(=O)N[C@H](C#N)C(C)C	308145872	572852481	/nfs/dbraw/zinc/85/24/81/572852481.db2.gz	AFBPCOUQFKVOKM-SFYZADRCSA-N	0	0	184.239	0.422	10	30		ACEERN
N#C[C@@H]1C=CC[C@@H]1O	75517736	572852639	/nfs/dbraw/zinc/85/26/39/572852639.db2.gz	JNFJEOOIVQAZBI-WDSKDSINSA-N	0	0	109.128	0.447	10	30		ACEERN
CC#CC(=O)N(C)Cc1ncon1	306961851	572852674	/nfs/dbraw/zinc/85/26/74/572852674.db2.gz	AZZXGHUJIMHRSG-UHFFFAOYSA-N	0	0	179.179	0.051	10	30		ACEERN
C[C@@H](O)/C=C/CC=O	75518712	572852724	/nfs/dbraw/zinc/85/27/24/572852724.db2.gz	ZLMRYECDZMVNLJ-QMVXTRQFSA-N	0	0	114.144	0.512	10	30		ACEERN
C=CCONC[C@@H](C)CO	306937754	572852853	/nfs/dbraw/zinc/85/28/53/572852853.db2.gz	JEOJLLREVSONLT-SSDOTTSWSA-N	0	0	145.202	0.322	10	30		ACEERN
C#CC[C@@H](OC(=O)CO)C(C)C	307960557	572852916	/nfs/dbraw/zinc/85/29/16/572852916.db2.gz	KNDZLNVTXHDMOK-MRVPVSSYSA-N	0	0	170.208	0.570	10	30		ACEERN
C#CCN1C(=O)[C@H](C)C[C@@H]1C	306958308	572852987	/nfs/dbraw/zinc/85/29/87/572852987.db2.gz	VIHZYVDQQPBGCN-SFYZADRCSA-N	0	0	151.209	0.877	10	30		ACEERN
C#CC[C@H](O)c1ccc(OC)nn1	234879543	572853007	/nfs/dbraw/zinc/85/30/07/572853007.db2.gz	UMRMUAXXDFOXAQ-QMMMGPOBSA-N	0	0	178.191	0.542	10	30		ACEERN
CC(=O)N=C(CCO)OCC(C)C	308146238	572853021	/nfs/dbraw/zinc/85/30/21/572853021.db2.gz	YPWYWGJUXHKJFI-UHFFFAOYSA-N	0	0	187.239	0.986	10	30		ACEERN
CNN[C@@H](C)CC#N	75518542	572853050	/nfs/dbraw/zinc/85/30/50/572853050.db2.gz	SNGOQFZIYCGEFV-YFKPBYRVSA-N	0	0	113.164	0.013	10	30		ACEERN
C(=NNCC1CC1)c1c[nH]cn1	307960834	572853116	/nfs/dbraw/zinc/85/31/16/572853116.db2.gz	KUILXEWANAYESW-UHFFFAOYSA-N	0	0	164.212	0.743	10	30		ACEERN
C#CCN(CC)C(=O)CN1CCC1	308145857	572853140	/nfs/dbraw/zinc/85/31/40/572853140.db2.gz	AEFAOSNPAHYMFK-UHFFFAOYSA-N	0	0	180.251	0.174	10	30		ACEERN
CCCN(CC#N)C(=O)CCC=O	308145457	572853195	/nfs/dbraw/zinc/85/31/95/572853195.db2.gz	AENDTBUUJVQXFG-UHFFFAOYSA-N	0	0	182.223	0.728	10	30		ACEERN
C=CCN(CC)[C@H]1CCOC1=O	307960945	572853388	/nfs/dbraw/zinc/85/33/88/572853388.db2.gz	WVDZVLGLVZLNJU-QMMMGPOBSA-N	0	0	169.224	0.810	10	30		ACEERN
CC(C)OCCN(C)C(=O)CS	87979535	572853413	/nfs/dbraw/zinc/85/34/13/572853413.db2.gz	LWXZPBJFMUWEKJ-UHFFFAOYSA-N	0	0	191.296	0.800	10	30		ACEERN
C#CC[C@@H](O)Cn1ccnc1C	306914309	572853425	/nfs/dbraw/zinc/85/34/25/572853425.db2.gz	REQCNYDALITOHJ-SECBINFHSA-N	0	0	164.208	0.576	10	30		ACEERN
COc1ncccc1C#CCO	306936748	572853459	/nfs/dbraw/zinc/85/34/59/572853459.db2.gz	JXJVCKFSZSMFTL-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
C#CC(=O)NCC[C@@H](O)C(C)C	307963725	572853482	/nfs/dbraw/zinc/85/34/82/572853482.db2.gz	ZNMVDEUMTIIKCJ-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
CC(C)[C@@H]1OC(=O)N(C)[C@H]1C#N	77262631	572853635	/nfs/dbraw/zinc/85/36/35/572853635.db2.gz	IEOONGHIIZKRGB-BQBZGAKWSA-N	0	0	168.196	0.985	10	30		ACEERN
C[C@H](O)/C=C/CC=O	75518709	572853748	/nfs/dbraw/zinc/85/37/48/572853748.db2.gz	ZLMRYECDZMVNLJ-YMCITTDRSA-N	0	0	114.144	0.512	10	30		ACEERN
C#CCCOC(=O)CCNC(C)=O	308145969	572853768	/nfs/dbraw/zinc/85/37/68/572853768.db2.gz	LRWWMTXQIJDOAM-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
C#CCN(CC)C(=O)C1(C)COC1	308145809	572853775	/nfs/dbraw/zinc/85/37/75/572853775.db2.gz	ABXDEAYJZVXPPH-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C=CCC(=O)OCc1ncon1	307961146	572853894	/nfs/dbraw/zinc/85/38/94/572853894.db2.gz	LDTOECPDGYHZJQ-UHFFFAOYSA-N	0	0	168.152	0.689	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C\C1CC1	307960932	572853991	/nfs/dbraw/zinc/85/39/91/572853991.db2.gz	WUGWLVBBIOPHBC-MJSGSUOKSA-N	0	0	164.208	0.981	10	30		ACEERN
N#C[C@@H]1C=CC[C@H]1O	75517732	572854016	/nfs/dbraw/zinc/85/40/16/572854016.db2.gz	JNFJEOOIVQAZBI-NTSWFWBYSA-N	0	0	109.128	0.447	10	30		ACEERN
C[C@@]1(C#N)COC=N1	75517890	572854044	/nfs/dbraw/zinc/85/40/44/572854044.db2.gz	OHANMILYEBGAGX-RXMQYKEDSA-N	0	0	110.116	0.327	10	30		ACEERN
CC(C)[C@H]1OC(=O)N(C)[C@@H]1C#N	77262636	572854119	/nfs/dbraw/zinc/85/41/19/572854119.db2.gz	IEOONGHIIZKRGB-RNFRBKRXSA-N	0	0	168.196	0.985	10	30		ACEERN
CC[C@@H](O)C(=O)N[C@H](C#N)C(C)C	308145868	572854214	/nfs/dbraw/zinc/85/42/14/572854214.db2.gz	AFBPCOUQFKVOKM-HTQZYQBOSA-N	0	0	184.239	0.422	10	30		ACEERN
CC(C)OCCOC(=O)CC#N	307962194	572854903	/nfs/dbraw/zinc/85/49/03/572854903.db2.gz	YAIMFYAAOKGVEK-UHFFFAOYSA-N	0	0	171.196	0.868	10	30		ACEERN
CC[C@@H]1OC(=O)N[C@H]1C#N	77260238	572855175	/nfs/dbraw/zinc/85/51/75/572855175.db2.gz	OWFGGCDQPJEZGY-WHFBIAKZSA-N	0	0	140.142	0.397	10	30		ACEERN
CC[C@H]1OC(=O)N[C@H]1C#N	77260237	572854357	/nfs/dbraw/zinc/85/43/57/572854357.db2.gz	OWFGGCDQPJEZGY-CRCLSJGQSA-N	0	0	140.142	0.397	10	30		ACEERN
CSC1(C=NN[C@H](C)CO)CC1	308146153	572854449	/nfs/dbraw/zinc/85/44/49/572854449.db2.gz	KGWJGDVISHUHQO-SSDOTTSWSA-N	0	0	188.296	0.838	10	30		ACEERN
CC(C)C(=O)CNC(=O)CCC=O	308145916	572854453	/nfs/dbraw/zinc/85/44/53/572854453.db2.gz	LOZVMTQZWBTVGJ-UHFFFAOYSA-N	0	0	185.223	0.307	10	30		ACEERN
C#C[C@@H](O)C[C@@H](C=C)OCOC	307961758	572854493	/nfs/dbraw/zinc/85/44/93/572854493.db2.gz	MHZLFDGJXWAZJR-RKDXNWHRSA-N	0	0	170.208	0.546	10	30		ACEERN
C#CCOC(=O)[C@@H](O)[C@@H](C)CC	307962134	572854663	/nfs/dbraw/zinc/85/46/63/572854663.db2.gz	XWGGEOTUVWSKBP-YUMQZZPRSA-N	0	0	170.208	0.570	10	30		ACEERN
C=C[C@]12C=C[C@@H](O)[C@H]1OC(C)(C)O2	306929756	572854667	/nfs/dbraw/zinc/85/46/67/572854667.db2.gz	BASMXNFPZVQRRT-MRTMQBJTSA-N	0	0	182.219	0.993	10	30		ACEERN
C#C[C@@H](O)C[C@H](C=C)OCOC	307961755	572854696	/nfs/dbraw/zinc/85/46/96/572854696.db2.gz	MHZLFDGJXWAZJR-BDAKNGLRSA-N	0	0	170.208	0.546	10	30		ACEERN
O=CCC[C@H](O)C1CCOCC1	307962052	572854778	/nfs/dbraw/zinc/85/47/78/572854778.db2.gz	MQYMGAXJGSNKQG-VIFPVBQESA-N	0	0	172.224	0.753	10	30		ACEERN
C#CCOC(=O)[C@@H](O)[C@H](C)CC	307962133	572854764	/nfs/dbraw/zinc/85/47/64/572854764.db2.gz	XWGGEOTUVWSKBP-SFYZADRCSA-N	0	0	170.208	0.570	10	30		ACEERN
C#CCOC(=O)[C@H](O)[C@H](C)CC	307962131	572854767	/nfs/dbraw/zinc/85/47/67/572854767.db2.gz	XWGGEOTUVWSKBP-HTQZYQBOSA-N	0	0	170.208	0.570	10	30		ACEERN
CSC1(C=NN[C@@H](C)CO)CC1	308146154	572854823	/nfs/dbraw/zinc/85/48/23/572854823.db2.gz	KGWJGDVISHUHQO-ZETCQYMHSA-N	0	0	188.296	0.838	10	30		ACEERN
CC(=O)NCCCN(C)[C@H](C)C#N	308146425	572854856	/nfs/dbraw/zinc/85/48/56/572854856.db2.gz	LXCMNAWLOAQNAM-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
C=CCCCN1CC(=O)NC1=O	307961713	572854893	/nfs/dbraw/zinc/85/48/93/572854893.db2.gz	MEGIJMIWZTVLEE-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
CN[C@@H](C#N)CCC[C@H](C)O	118593270	572854966	/nfs/dbraw/zinc/85/49/66/572854966.db2.gz	HSOVCOSMWRIYAJ-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
COCC(=O)OCCO[C@@H](C)C#N	308145783	572855024	/nfs/dbraw/zinc/85/50/24/572855024.db2.gz	AAVAOICCSHFAMP-ZETCQYMHSA-N	0	0	187.195	0.105	10	30		ACEERN
CN(CC=O)Cc1ccco1	50133980	572855080	/nfs/dbraw/zinc/85/50/80/572855080.db2.gz	ZTAMDNHLCQTYGI-UHFFFAOYSA-N	0	0	153.181	0.910	10	30		ACEERN
C#CCOC(=O)[C@H](O)[C@@H](C)CC	307962132	572855364	/nfs/dbraw/zinc/85/53/64/572855364.db2.gz	XWGGEOTUVWSKBP-JGVFFNPUSA-N	0	0	170.208	0.570	10	30		ACEERN
C[C@H]1OC(=O)N(C)[C@@H]1C#N	77260243	572855459	/nfs/dbraw/zinc/85/54/59/572855459.db2.gz	LZXIBFVMKPKPFY-RFZPGFLSSA-N	0	0	140.142	0.349	10	30		ACEERN
C#CC(=O)NCC[C@H](O)C(C)C	307963726	572855522	/nfs/dbraw/zinc/85/55/22/572855522.db2.gz	ZNMVDEUMTIIKCJ-QMMMGPOBSA-N	0	0	169.224	0.143	10	30		ACEERN
CC/C=C\C(=O)c1cnn(C)n1	307961761	572855544	/nfs/dbraw/zinc/85/55/44/572855544.db2.gz	MIDUYFZARBEYSY-PLNGDYQASA-N	0	0	165.196	0.964	10	30		ACEERN
CC(CC1CC1)=NNCC(N)=O	307961719	572855563	/nfs/dbraw/zinc/85/55/63/572855563.db2.gz	METLPBJCVYGVFL-UHFFFAOYSA-N	0	0	169.228	0.237	10	30		ACEERN
C=C(C)CNC(=O)c1cnoc1	306966206	572855577	/nfs/dbraw/zinc/85/55/77/572855577.db2.gz	ODLJXYDJSDYYTH-UHFFFAOYSA-N	0	0	166.180	0.981	10	30		ACEERN
CN[C@H](C#N)CCC[C@@H](C)O	118593265	572855596	/nfs/dbraw/zinc/85/55/96/572855596.db2.gz	HSOVCOSMWRIYAJ-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
C#C[C@H](O)C[C@H](C=C)OCOC	307961757	572855725	/nfs/dbraw/zinc/85/57/25/572855725.db2.gz	MHZLFDGJXWAZJR-IUCAKERBSA-N	0	0	170.208	0.546	10	30		ACEERN
CN[C@@H](C#N)CCC[C@@H](C)O	118593267	572855738	/nfs/dbraw/zinc/85/57/38/572855738.db2.gz	HSOVCOSMWRIYAJ-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@@](C)(O)[C@H]1O	306969815	572855850	/nfs/dbraw/zinc/85/58/50/572855850.db2.gz	QDKFRGBIBDRQSQ-OYNCUSHFSA-N	0	0	186.251	0.852	10	30		ACEERN
C[C@H]1OC(=O)N(C)[C@H]1C#N	77260241	572855973	/nfs/dbraw/zinc/85/59/73/572855973.db2.gz	LZXIBFVMKPKPFY-UHNVWZDZSA-N	0	0	140.142	0.349	10	30		ACEERN
C[C@@H]1OC(=O)N(C)[C@H]1C#N	77260242	572856003	/nfs/dbraw/zinc/85/60/03/572856003.db2.gz	LZXIBFVMKPKPFY-WHFBIAKZSA-N	0	0	140.142	0.349	10	30		ACEERN
C=C(C[N@@H+]1C[C@@H](O)C(C)(C)C1)C(=O)[O-]	306982845	572856175	/nfs/dbraw/zinc/85/61/75/572856175.db2.gz	SBCMXTXEQVTMTH-MRVPVSSYSA-N	0	0	199.250	0.330	10	30		ACEERN
CC[C@@H]1OC(=O)N[C@@H]1C#N	77260240	572856262	/nfs/dbraw/zinc/85/62/62/572856262.db2.gz	OWFGGCDQPJEZGY-UHNVWZDZSA-N	0	0	140.142	0.397	10	30		ACEERN
C#C[C@H](O)C[C@@H](C=C)OCOC	307961756	572856429	/nfs/dbraw/zinc/85/64/29/572856429.db2.gz	MHZLFDGJXWAZJR-DTWKUNHWSA-N	0	0	170.208	0.546	10	30		ACEERN
C[C@@H]1OC(=O)N(C)[C@@H]1C#N	77260245	572856437	/nfs/dbraw/zinc/85/64/37/572856437.db2.gz	LZXIBFVMKPKPFY-CRCLSJGQSA-N	0	0	140.142	0.349	10	30		ACEERN
O=CCC[C@@H](O)C1CCOCC1	307962051	572856458	/nfs/dbraw/zinc/85/64/58/572856458.db2.gz	MQYMGAXJGSNKQG-SECBINFHSA-N	0	0	172.224	0.753	10	30		ACEERN
C#CCN(CC)c1nn(C)cc1N	306964924	572856480	/nfs/dbraw/zinc/85/64/80/572856480.db2.gz	DWDYBZGFBNIVCE-UHFFFAOYSA-N	0	0	178.239	0.462	10	30		ACEERN
CC1(CNC(=O)CCC=O)CC1	307962529	572856556	/nfs/dbraw/zinc/85/65/56/572856556.db2.gz	YDSUMRHHXMNHAT-UHFFFAOYSA-N	0	0	169.224	0.882	10	30		ACEERN
C#CCOC(=O)N1CCC(=O)C1	306935224	572856632	/nfs/dbraw/zinc/85/66/32/572856632.db2.gz	GWFHQNWSTBAMRF-UHFFFAOYSA-N	0	0	167.164	0.031	10	30		ACEERN
C=CCC(=O)O[C@H](C)C(=O)NC	308146772	572856637	/nfs/dbraw/zinc/85/66/37/572856637.db2.gz	KPKYMJQJEWOVOQ-ZCFIWIBFSA-N	0	0	171.196	0.240	10	30		ACEERN
C#CCN(CC#C)C(=S)NC(C)C	308147008	572856669	/nfs/dbraw/zinc/85/66/69/572856669.db2.gz	MDSPVTSWBNSJFP-UHFFFAOYSA-N	0	0	194.303	0.838	10	30		ACEERN
CC[C@H]1OC(=O)N[C@@H]1C#N	77260239	572856720	/nfs/dbraw/zinc/85/67/20/572856720.db2.gz	OWFGGCDQPJEZGY-RFZPGFLSSA-N	0	0	140.142	0.397	10	30		ACEERN
C#CC(=O)Nc1cnccc1CO	306950839	572856940	/nfs/dbraw/zinc/85/69/40/572856940.db2.gz	BYIXJDABCASETC-UHFFFAOYSA-N	0	0	176.175	0.146	10	30		ACEERN
CN(CCC#N)C(=O)CCCO	86085843	572858419	/nfs/dbraw/zinc/85/84/19/572858419.db2.gz	AJIQZBGCXJWOKI-UHFFFAOYSA-N	0	0	170.212	0.131	10	30		ACEERN
C#C[C@@H](C)Oc1cc(C#N)cnn1	307068209	572857414	/nfs/dbraw/zinc/85/74/14/572857414.db2.gz	VXKYINFHXRNDTK-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
CN(C(=O)CCC=O)C1CCC1	308146906	572857427	/nfs/dbraw/zinc/85/74/27/572857427.db2.gz	KRCUHWIVEUSANV-UHFFFAOYSA-N	0	0	169.224	0.976	10	30		ACEERN
C[C@@H](C#N)N(CC#N)CCCO	307962662	572857431	/nfs/dbraw/zinc/85/74/31/572857431.db2.gz	NFFUFUMLXQQUFG-QMMMGPOBSA-N	0	0	167.212	0.106	10	30		ACEERN
C=CCN(C(=O)CC(N)=O)C(C)C	308147604	572857472	/nfs/dbraw/zinc/85/74/72/572857472.db2.gz	MNHBWBKMTXXYEL-UHFFFAOYSA-N	0	0	184.239	0.285	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CC[C@@H]1C	308146865	572857509	/nfs/dbraw/zinc/85/75/09/572857509.db2.gz	OLORURSOTIZREC-WCBMZHEXSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C[C@H](CO)[C@H]1CC[C@@H](O)C1	307008681	572857517	/nfs/dbraw/zinc/85/75/17/572857517.db2.gz	HJDXPPSOJNKYIT-HRDYMLBCSA-N	0	0	156.225	0.942	10	30		ACEERN
C=CC[C@H](C)N[C@@H]1CCOC1=O	307963230	572857561	/nfs/dbraw/zinc/85/75/61/572857561.db2.gz	OHUZSKMJTQDIGA-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCOC(=O)[C@@H]1[C@H]2CCO[C@H]21	307962999	572857616	/nfs/dbraw/zinc/85/76/16/572857616.db2.gz	NUCIZYLEVPGMSZ-BWZBUEFSSA-N	0	0	168.192	0.751	10	30		ACEERN
O=C(CS)OCC1CCOCC1	236608372	572857735	/nfs/dbraw/zinc/85/77/35/572857735.db2.gz	RGRZROKONLUCGR-UHFFFAOYSA-N	0	0	190.264	0.886	10	30		ACEERN
C=C[C@]([NH3+])(Cc1cnc(F)[nH]1)C(=O)[O-]	238594419	572857793	/nfs/dbraw/zinc/85/77/93/572857793.db2.gz	HGCHXWYNLCTHIE-QMMMGPOBSA-N	0	0	199.185	0.059	10	30		ACEERN
C[C@@H](O)CCC(=O)NC[C@@H](C)C#N	86086235	572857843	/nfs/dbraw/zinc/85/78/43/572857843.db2.gz	YRXSHJXUPURPQO-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CC[C@@H](C)O	86086209	572857857	/nfs/dbraw/zinc/85/78/57/572857857.db2.gz	NIUAWWKSFWHXAU-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
CC#CC(=O)N(C)CCC(C)=O	307963150	572857861	/nfs/dbraw/zinc/85/78/61/572857861.db2.gz	OAHHTIXEZYVNSL-UHFFFAOYSA-N	0	0	167.208	0.447	10	30		ACEERN
C[C@H](O)CCC(=O)NC[C@H](C)C#N	86086236	572857884	/nfs/dbraw/zinc/85/78/84/572857884.db2.gz	YRXSHJXUPURPQO-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
CN(CC=O)Cc1ccoc1	50151167	572857904	/nfs/dbraw/zinc/85/79/04/572857904.db2.gz	BPSYJTKZFBDMJJ-UHFFFAOYSA-N	0	0	153.181	0.910	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NCCF	307962697	572858047	/nfs/dbraw/zinc/85/80/47/572858047.db2.gz	NIWRYVGZUSEGPT-SSDOTTSWSA-N	0	0	172.203	0.667	10	30		ACEERN
C#CCS(=O)(=O)N(C)[C@@H](C)CC	307962767	572858082	/nfs/dbraw/zinc/85/80/82/572858082.db2.gz	YLYBMCWXFZKBMC-QMMMGPOBSA-N	0	0	189.280	0.680	10	30		ACEERN
C=C[C@H]1C[C@@H](O)[C@H](OC)O1	306997161	572858105	/nfs/dbraw/zinc/85/81/05/572858105.db2.gz	VGLLAMFONPCIAU-RRKCRQDMSA-N	0	0	144.170	0.295	10	30		ACEERN
N#Cc1ncnc(C#N)c1Cl	75546468	572858128	/nfs/dbraw/zinc/85/81/28/572858128.db2.gz	BTQHEGRUHXUWFG-UHFFFAOYSA-N	0	0	164.555	0.873	10	30		ACEERN
CC[C@H](CC#N)NC(=O)CC[C@@H](C)O	86086222	572858172	/nfs/dbraw/zinc/85/81/72/572858172.db2.gz	ZOPARVILMXTHPO-RKDXNWHRSA-N	0	0	198.266	0.956	10	30		ACEERN
CCN(CCC#N)C(=O)CC[C@H](C)O	86085823	572858214	/nfs/dbraw/zinc/85/82/14/572858214.db2.gz	CJXBHCDJPGBTNS-VIFPVBQESA-N	0	0	198.266	0.910	10	30		ACEERN
C[C@@H](O)CCC(=O)NCCC#N	86085708	572858220	/nfs/dbraw/zinc/85/82/20/572858220.db2.gz	SRGCJXLGKKEPPK-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
C=CCC(=O)O[C@@H](C)C(=O)NC	308146766	572858221	/nfs/dbraw/zinc/85/82/21/572858221.db2.gz	KPKYMJQJEWOVOQ-LURJTMIESA-N	0	0	171.196	0.240	10	30		ACEERN
C[C@H](C#N)CNC(=O)CCCO	86086232	572858305	/nfs/dbraw/zinc/85/83/05/572858305.db2.gz	HOBLTNFEFMRDCO-SSDOTTSWSA-N	0	0	170.212	0.035	10	30		ACEERN
C#CCn1c(C)nc(C#N)c1C#N	306980335	572858306	/nfs/dbraw/zinc/85/83/06/572858306.db2.gz	FPAIVEYLBYYSDT-UHFFFAOYSA-N	0	0	170.175	0.568	10	30		ACEERN
CC[C@H](C=O)CN(C)C(C)=O	75543114	572858307	/nfs/dbraw/zinc/85/83/07/572858307.db2.gz	YGCGHPFSULYDDN-QMMMGPOBSA-N	0	0	157.213	0.690	10	30		ACEERN
C[C@H](CC#N)NC(=O)CCCO	86086207	572858310	/nfs/dbraw/zinc/85/83/10/572858310.db2.gz	IUIOZESPNSHEIQ-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
C[C@H](O)CCC(=O)N[C@H](C)CC#N	86086210	572858316	/nfs/dbraw/zinc/85/83/16/572858316.db2.gz	NIUAWWKSFWHXAU-SFYZADRCSA-N	0	0	184.239	0.566	10	30		ACEERN
N#C[C@H]1CCc2[nH][nH]c(=O)c2C1	75545665	572858380	/nfs/dbraw/zinc/85/83/80/572858380.db2.gz	AENXGQREUPMPHR-YFKPBYRVSA-N	0	0	163.180	0.744	10	30		ACEERN
C[C@H](O)CCC(=O)N[C@@H](C)CC#N	86086208	572858385	/nfs/dbraw/zinc/85/83/85/572858385.db2.gz	NIUAWWKSFWHXAU-YUMQZZPRSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CC[C@H]1C	308146860	572858389	/nfs/dbraw/zinc/85/83/89/572858389.db2.gz	OLORURSOTIZREC-PSASIEDQSA-N	0	0	181.235	0.551	10	30		ACEERN
[NH3+]CC#CC#CCCCCC(=O)[O-]	238596559	572858456	/nfs/dbraw/zinc/85/84/56/572858456.db2.gz	SEXNWTNBLCYVAN-UHFFFAOYSA-N	0	0	179.219	0.597	10	30		ACEERN
C[C@@H](C=O)N(C)C(=O)c1cccnn1	714570717	572862543	/nfs/dbraw/zinc/86/25/43/572862543.db2.gz	AGJQXNASPIHCLB-ZETCQYMHSA-N	0	0	193.206	0.136	10	30		ACEERN
C[C@@H](O)CCC(=O)N[C@H](C)CC#N	86086211	572858510	/nfs/dbraw/zinc/85/85/10/572858510.db2.gz	NIUAWWKSFWHXAU-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CC[C@H](C)NC(=O)NCCF	307962698	572858552	/nfs/dbraw/zinc/85/85/52/572858552.db2.gz	NIWRYVGZUSEGPT-ZETCQYMHSA-N	0	0	172.203	0.667	10	30		ACEERN
C[C@H](O)CCC(=O)N(CC#N)CC#N	86085895	572858598	/nfs/dbraw/zinc/85/85/98/572858598.db2.gz	XTCRVIZNPBOWSQ-QMMMGPOBSA-N	0	0	195.222	0.023	10	30		ACEERN
CCOC[C@H](C#N)C(=O)OC	75543015	572858600	/nfs/dbraw/zinc/85/86/00/572858600.db2.gz	NCSYSSLNWBRBDV-LURJTMIESA-N	0	0	157.169	0.336	10	30		ACEERN
C#CC[C@@]1(C)[C@@H](O)CCC[C@H]1O	306927598	572858611	/nfs/dbraw/zinc/85/86/11/572858611.db2.gz	UXVALEAURFOBSG-ILWJIGKKSA-N	0	0	168.236	0.922	10	30		ACEERN
C[C@H](O)CCC(=O)NCCCC#N	86085899	572858662	/nfs/dbraw/zinc/85/86/62/572858662.db2.gz	HDUXSPIUYBZLOS-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnoc1	306998945	572858645	/nfs/dbraw/zinc/85/86/45/572858645.db2.gz	YRHFDFXTZASRPX-ZETCQYMHSA-N	0	0	178.191	0.816	10	30		ACEERN
C=C1C[C@H](C)[C@@H](CO)O1	307094008	572858696	/nfs/dbraw/zinc/85/86/96/572858696.db2.gz	BRPPLLKWEMKMPK-CAHLUQPWSA-N	0	0	128.171	0.917	10	30		ACEERN
CC[C@H](CC#N)NC(=O)CCCO	86086220	572858700	/nfs/dbraw/zinc/85/87/00/572858700.db2.gz	DRJGRNWEXNSCQH-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H](O)CCC(=O)N(C)C[C@@H](C)C#N	86085810	572858714	/nfs/dbraw/zinc/85/87/14/572858714.db2.gz	WVTOBOXJHVREMG-DTWKUNHWSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](C#N)N(CC#N)CCCO	307962661	572858750	/nfs/dbraw/zinc/85/87/50/572858750.db2.gz	NFFUFUMLXQQUFG-MRVPVSSYSA-N	0	0	167.212	0.106	10	30		ACEERN
CCN(CCC#N)C(=O)CC[C@@H](C)O	86085822	572858816	/nfs/dbraw/zinc/85/88/16/572858816.db2.gz	CJXBHCDJPGBTNS-SECBINFHSA-N	0	0	198.266	0.910	10	30		ACEERN
C#CCCS(=O)(=O)NCC(=C)C	307962841	572858835	/nfs/dbraw/zinc/85/88/35/572858835.db2.gz	NNTCQTDDYZCOSY-UHFFFAOYSA-N	0	0	187.264	0.505	10	30		ACEERN
N#CCCCNC(=O)CCCO	86085898	572858846	/nfs/dbraw/zinc/85/88/46/572858846.db2.gz	WUGMMKLXNYDZGD-UHFFFAOYSA-N	0	0	170.212	0.179	10	30		ACEERN
Nc1n[nH]c(CCCS)n1	75543822	572858886	/nfs/dbraw/zinc/85/88/86/572858886.db2.gz	ZHZZJOHTWOQDJJ-UHFFFAOYSA-N	0	0	158.230	0.249	10	30		ACEERN
Cc1ncnc(N(C)C)c1C#N	75545391	572858916	/nfs/dbraw/zinc/85/89/16/572858916.db2.gz	YQTHAZOJLCJBBR-UHFFFAOYSA-N	0	0	162.196	0.723	10	30		ACEERN
C[C@H](O)CCC(=O)NC[C@@H](C)C#N	86086234	572858917	/nfs/dbraw/zinc/85/89/17/572858917.db2.gz	YRXSHJXUPURPQO-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](O)CCC(=O)N(C)CCC#N	86085844	572858921	/nfs/dbraw/zinc/85/89/21/572858921.db2.gz	XZXMZQFIHZOTON-QMMMGPOBSA-N	0	0	184.239	0.519	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H]1[C@H]2COC[C@H]21	307042617	572858964	/nfs/dbraw/zinc/85/89/64/572858964.db2.gz	SCZQVOJCGBHUON-RYPBNFRJSA-N	0	0	154.209	0.816	10	30		ACEERN
C[C@H]1[C@H](C#N)CON1CCC#N	75546751	572858990	/nfs/dbraw/zinc/85/89/90/572858990.db2.gz	RLCGILLRPMDVED-JGVFFNPUSA-N	0	0	165.196	0.676	10	30		ACEERN
C[C@H](O)CCC(=O)NCCC#N	86085707	572859049	/nfs/dbraw/zinc/85/90/49/572859049.db2.gz	SRGCJXLGKKEPPK-ZETCQYMHSA-N	0	0	170.212	0.177	10	30		ACEERN
C[C@@H]1[C@@H](C#N)CON1CCC#N	75546752	572859080	/nfs/dbraw/zinc/85/90/80/572859080.db2.gz	RLCGILLRPMDVED-SFYZADRCSA-N	0	0	165.196	0.676	10	30		ACEERN
CO/C=N/c1cncn1CC#N	75546006	572859199	/nfs/dbraw/zinc/85/91/99/572859199.db2.gz	VYOIGDOGHWFRLK-UXBLZVDNSA-N	0	0	164.168	0.713	10	30		ACEERN
C=C[C@]([NH3+])(Cc1[nH]cnc1F)C(=O)[O-]	238594233	572859202	/nfs/dbraw/zinc/85/92/02/572859202.db2.gz	QKXOMGOUTWZNFY-QMMMGPOBSA-N	0	0	199.185	0.059	10	30		ACEERN
C=CC[NH2+][C@H](CS)C(=O)[O-]	71610302	572859205	/nfs/dbraw/zinc/85/92/05/572859205.db2.gz	AMPHKYRLSOPVBX-RXMQYKEDSA-N	0	0	161.226	0.145	10	30		ACEERN
C[C@H](O)CCC(=O)N(C)C[C@@H](C)C#N	86085809	572859217	/nfs/dbraw/zinc/85/92/17/572859217.db2.gz	WVTOBOXJHVREMG-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
CCN(CC=O)C[C@@H](C)C#N	50153458	572859238	/nfs/dbraw/zinc/85/92/38/572859238.db2.gz	HOGGHQLFNZIZRR-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCS(=O)(=O)N[C@@H](C)C(C)C	307962843	572859239	/nfs/dbraw/zinc/85/92/39/572859239.db2.gz	YQPSDUCEIVCDOD-QMMMGPOBSA-N	0	0	189.280	0.584	10	30		ACEERN
CC(C)N(CC=O)CCC#N	50153691	572859268	/nfs/dbraw/zinc/85/92/68/572859268.db2.gz	XPLRFKDMFCKXHI-UHFFFAOYSA-N	0	0	154.213	0.809	10	30		ACEERN
CC[C@H](CC#N)NC(=O)CC[C@H](C)O	86086224	572859272	/nfs/dbraw/zinc/85/92/72/572859272.db2.gz	ZOPARVILMXTHPO-DTWKUNHWSA-N	0	0	198.266	0.956	10	30		ACEERN
C[C@H]1[C@@H](C#N)CON1CCC#N	75546754	572859304	/nfs/dbraw/zinc/85/93/04/572859304.db2.gz	RLCGILLRPMDVED-YUMQZZPRSA-N	0	0	165.196	0.676	10	30		ACEERN
C=CC[C@@H](C)N[C@@H]1CCOC1=O	307963229	572859341	/nfs/dbraw/zinc/85/93/41/572859341.db2.gz	OHUZSKMJTQDIGA-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CCCO	86085807	572859354	/nfs/dbraw/zinc/85/93/54/572859354.db2.gz	OJPQNRFJJXDWJR-MRVPVSSYSA-N	0	0	184.239	0.377	10	30		ACEERN
C#CCNC(=O)CC1(CS)CC1	236609104	572859390	/nfs/dbraw/zinc/85/93/90/572859390.db2.gz	DJPVUHAVSDJUNZ-UHFFFAOYSA-N	0	0	183.276	0.836	10	30		ACEERN
C=CCOC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	307963001	572859394	/nfs/dbraw/zinc/85/93/94/572859394.db2.gz	NUCIZYLEVPGMSZ-RNJXMRFFSA-N	0	0	168.192	0.751	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CCCO	86086206	572859463	/nfs/dbraw/zinc/85/94/63/572859463.db2.gz	IUIOZESPNSHEIQ-ZETCQYMHSA-N	0	0	170.212	0.177	10	30		ACEERN
CN(CC=O)[S@@](=O)c1ccccc1	714568087	572859471	/nfs/dbraw/zinc/85/94/71/572859471.db2.gz	NEPRRIFAXXPZRP-ZDUSSCGKSA-N	0	0	197.259	0.840	10	30		ACEERN
C=CC[C@@H](C)N[C@H]1CCOC1=O	307963231	572859485	/nfs/dbraw/zinc/85/94/85/572859485.db2.gz	OHUZSKMJTQDIGA-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCCN(C)C(=O)C(=O)OC	307962985	572859545	/nfs/dbraw/zinc/85/95/45/572859545.db2.gz	NSPQMUMSPSREPC-UHFFFAOYSA-N	0	0	171.196	0.194	10	30		ACEERN
CN(CC=O)Cc1cnn(C)c1	50153078	572859605	/nfs/dbraw/zinc/85/96/05/572859605.db2.gz	KUZXKYBLWYHSHM-UHFFFAOYSA-N	0	0	167.212	0.051	10	30		ACEERN
CCn1nc(Cl)c(C#N)n1	75542986	572859617	/nfs/dbraw/zinc/85/96/17/572859617.db2.gz	QHNRJKNGMBWQRQ-UHFFFAOYSA-N	0	0	156.576	0.823	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@@H]1C	306929657	572859638	/nfs/dbraw/zinc/85/96/38/572859638.db2.gz	BBWVPXQGJPOQIN-BQBZGAKWSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@H](NC(=O)OC)[C@H]1CCOC1	306950374	572859643	/nfs/dbraw/zinc/85/96/43/572859643.db2.gz	YSOSLGZRAQEESK-YUMQZZPRSA-N	0	0	183.207	0.381	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)CCCO	86085808	572859659	/nfs/dbraw/zinc/85/96/59/572859659.db2.gz	OJPQNRFJJXDWJR-QMMMGPOBSA-N	0	0	184.239	0.377	10	30		ACEERN
C[C@H](O)CCC(=O)N(C)C[C@H](C)C#N	86085811	572859677	/nfs/dbraw/zinc/85/96/77/572859677.db2.gz	WVTOBOXJHVREMG-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
C=CCONC[C@H](C)CO	306937755	572859697	/nfs/dbraw/zinc/85/96/97/572859697.db2.gz	JEOJLLREVSONLT-ZETCQYMHSA-N	0	0	145.202	0.322	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CO)[C@@H]1CC	306902002	572859714	/nfs/dbraw/zinc/85/97/14/572859714.db2.gz	PKKNBQOLRSOUBB-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CC(=O)N1C[C@H](C)OC[C@@H]1CC	306931921	572859727	/nfs/dbraw/zinc/85/97/27/572859727.db2.gz	DSZRHHHKLANRNK-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
O=CCc1ccc(CCO)cc1	75546147	572859743	/nfs/dbraw/zinc/85/97/43/572859743.db2.gz	ZYUTZIYPYJXENK-UHFFFAOYSA-N	0	0	164.204	0.963	10	30		ACEERN
C#CC(C)(C)NC(=O)CC[C@@H](C)O	86086299	572859755	/nfs/dbraw/zinc/85/97/55/572859755.db2.gz	DJOLLWGQRUVJNV-MRVPVSSYSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C[C@]1(O)C=CCC[C@H]1O	306927349	572859756	/nfs/dbraw/zinc/85/97/56/572859756.db2.gz	TYHRYGNRQYQCPZ-SFYZADRCSA-N	0	0	140.182	0.614	10	30		ACEERN
CN(CC=O)Cc1cscn1	50142369	572859788	/nfs/dbraw/zinc/85/97/88/572859788.db2.gz	INNNDOZQOXWXJB-UHFFFAOYSA-N	0	0	170.237	0.774	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H](F)CN1C	306938231	572859797	/nfs/dbraw/zinc/85/97/97/572859797.db2.gz	GIDXOKLVYYDXKT-SFYZADRCSA-N	0	0	186.230	0.331	10	30		ACEERN
C#CCS(=O)(=O)N[C@H](C)C(C)C	307962842	572859860	/nfs/dbraw/zinc/85/98/60/572859860.db2.gz	YQPSDUCEIVCDOD-MRVPVSSYSA-N	0	0	189.280	0.584	10	30		ACEERN
C[C@H](C#N)CNC(=O)CC[C@@H](C)O	86086237	572859870	/nfs/dbraw/zinc/85/98/70/572859870.db2.gz	YRXSHJXUPURPQO-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
N#Cc1n[nH]nc1N1CCCC1	75545690	572859905	/nfs/dbraw/zinc/85/99/05/572859905.db2.gz	MJZHTSYYXNGQQS-UHFFFAOYSA-N	0	0	163.184	0.277	10	30		ACEERN
C=C[C@@H](CO)NCc1cc[nH]n1	394258351	572859911	/nfs/dbraw/zinc/85/99/11/572859911.db2.gz	JECFAHCVIVJRPT-ZETCQYMHSA-N	0	0	167.212	0.046	10	30		ACEERN
CCN(C[C@H](C)C#N)C(=O)CCCO	86085733	572859921	/nfs/dbraw/zinc/85/99/21/572859921.db2.gz	UKROZHWZLGZWRL-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)CC[C@H](C)O	86086223	572859973	/nfs/dbraw/zinc/85/99/73/572859973.db2.gz	ZOPARVILMXTHPO-IUCAKERBSA-N	0	0	198.266	0.956	10	30		ACEERN
CCOC[C@@H](C#N)C(=O)OC	75543014	572859990	/nfs/dbraw/zinc/85/99/90/572859990.db2.gz	NCSYSSLNWBRBDV-ZCFIWIBFSA-N	0	0	157.169	0.336	10	30		ACEERN
C=CC[C@H](C)N[C@H]1CCOC1=O	307963232	572859999	/nfs/dbraw/zinc/85/99/99/572859999.db2.gz	OHUZSKMJTQDIGA-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)CC[C@@H](C)O	86086221	572860010	/nfs/dbraw/zinc/86/00/10/572860010.db2.gz	ZOPARVILMXTHPO-BDAKNGLRSA-N	0	0	198.266	0.956	10	30		ACEERN
CC(C)(O)C(=O)CCCC=O	75543724	572860013	/nfs/dbraw/zinc/86/00/13/572860013.db2.gz	WHWIXHJFRVXYAX-UHFFFAOYSA-N	0	0	158.197	0.696	10	30		ACEERN
C=C[C@H](O)C[C@H](O)CCOC(C)=O	308153936	572860015	/nfs/dbraw/zinc/86/00/15/572860015.db2.gz	KYYAUXMFQGDVSC-DTWKUNHWSA-N	0	0	188.223	0.238	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CC[C@@H](C)O	86085812	572860024	/nfs/dbraw/zinc/86/00/24/572860024.db2.gz	WVTOBOXJHVREMG-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
C#C[C@@H](O)/C=C/CC1=C[C@@H](C)OC1=O	307086258	572860067	/nfs/dbraw/zinc/86/00/67/572860067.db2.gz	YNQIKNZIYYFQJJ-ROOOYKNVSA-N	0	0	192.214	0.799	10	30		ACEERN
C[C@@H](O)CCC(=O)N(C)CCC#N	86085845	572860085	/nfs/dbraw/zinc/86/00/85/572860085.db2.gz	XZXMZQFIHZOTON-MRVPVSSYSA-N	0	0	184.239	0.519	10	30		ACEERN
C[C@@H](O)CCC(=O)N(CC#N)CC#N	86085896	572860125	/nfs/dbraw/zinc/86/01/25/572860125.db2.gz	XTCRVIZNPBOWSQ-MRVPVSSYSA-N	0	0	195.222	0.023	10	30		ACEERN
N#CCC(=O)Nc1ccncn1	75545234	572860182	/nfs/dbraw/zinc/86/01/82/572860182.db2.gz	UIPLJIXQBOJZBF-UHFFFAOYSA-N	0	0	162.152	0.329	10	30		ACEERN
C#CCS(=O)(=O)N(C)[C@H](C)CC	307962765	572860217	/nfs/dbraw/zinc/86/02/17/572860217.db2.gz	YLYBMCWXFZKBMC-MRVPVSSYSA-N	0	0	189.280	0.680	10	30		ACEERN
CC(C)N(CCC#N)C(=O)CCCO	86086095	572860225	/nfs/dbraw/zinc/86/02/25/572860225.db2.gz	LPCCGEBKJXPFRS-UHFFFAOYSA-N	0	0	198.266	0.910	10	30		ACEERN
CC#CCSc1nncn1N	306972183	572860236	/nfs/dbraw/zinc/86/02/36/572860236.db2.gz	VTSMPVYIQLUBFO-UHFFFAOYSA-N	0	0	168.225	0.107	10	30		ACEERN
C=CCN(CC=C)C(=O)CCCO	86085999	572860237	/nfs/dbraw/zinc/86/02/37/572860237.db2.gz	ODAXJOMVQWMVMC-UHFFFAOYSA-N	0	0	183.251	0.960	10	30		ACEERN
C#CCCNC(=O)CC[C@H](C)O	86086319	572860259	/nfs/dbraw/zinc/86/02/59/572860259.db2.gz	UDOHWFWECSSNPT-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
CCN(CC)c1n[nH]nc1C#N	75546775	572860294	/nfs/dbraw/zinc/86/02/94/572860294.db2.gz	MRYFNJDDDPEQRO-UHFFFAOYSA-N	0	0	165.200	0.523	10	30		ACEERN
CC[C@@H](C=O)CN(C)C(C)=O	75543116	572860299	/nfs/dbraw/zinc/86/02/99/572860299.db2.gz	YGCGHPFSULYDDN-MRVPVSSYSA-N	0	0	157.213	0.690	10	30		ACEERN
C[C@@H](C#N)CNC(=O)CCCO	86086233	572860380	/nfs/dbraw/zinc/86/03/80/572860380.db2.gz	HOBLTNFEFMRDCO-ZETCQYMHSA-N	0	0	170.212	0.035	10	30		ACEERN
CCN(C[C@@H](C)C#N)C(=O)CCCO	86085732	572860452	/nfs/dbraw/zinc/86/04/52/572860452.db2.gz	UKROZHWZLGZWRL-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
C[C@@H](O)CCC(=O)NCCCC#N	86085900	572860456	/nfs/dbraw/zinc/86/04/56/572860456.db2.gz	HDUXSPIUYBZLOS-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)CCCO	86086219	572860554	/nfs/dbraw/zinc/86/05/54/572860554.db2.gz	DRJGRNWEXNSCQH-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
C#CCOC(=O)CCCNC(C)=O	308147934	572860568	/nfs/dbraw/zinc/86/05/68/572860568.db2.gz	MSBUFEOSWRJNAV-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
N#C[C@H]1C=CC(=O)N2C=CC=C[C@@H]12	75562306	572864418	/nfs/dbraw/zinc/86/44/18/572864418.db2.gz	BSPJMQKWAQDLEL-BDAKNGLRSA-N	0	0	172.187	0.977	10	30		ACEERN
C#CCCNC(=O)CC[C@@H](C)O	86086320	572860585	/nfs/dbraw/zinc/86/05/85/572860585.db2.gz	UDOHWFWECSSNPT-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
CCOC(=O)C#Cc1ncnn1CC	306908083	572860612	/nfs/dbraw/zinc/86/06/12/572860612.db2.gz	FOSYIXPUNHWJEB-UHFFFAOYSA-N	0	0	193.206	0.213	10	30		ACEERN
CN(CC=O)[S@@](=O)C1CCCC1	714568083	572860629	/nfs/dbraw/zinc/86/06/29/572860629.db2.gz	NBFYCDLSVWYWBM-LBPRGKRZSA-N	0	0	189.280	0.723	10	30		ACEERN
C#CC[C@@H](O)c1ccc(C)nn1	307025398	572860647	/nfs/dbraw/zinc/86/06/47/572860647.db2.gz	HFBSGGZDMAWFEK-SECBINFHSA-N	0	0	162.192	0.842	10	30		ACEERN
Cc1nc(C#N)c(C)[nH]1	77589036	572860677	/nfs/dbraw/zinc/86/06/77/572860677.db2.gz	VFMPTSXJYHLYPT-UHFFFAOYSA-N	0	0	121.143	0.898	10	30		ACEERN
C=CC[NH2+][C@@H](CS)C(=O)[O-]	71610301	572860727	/nfs/dbraw/zinc/86/07/27/572860727.db2.gz	AMPHKYRLSOPVBX-YFKPBYRVSA-N	0	0	161.226	0.145	10	30		ACEERN
N#Cc1nnnn1-c1ccccc1	75560788	572864425	/nfs/dbraw/zinc/86/44/25/572864425.db2.gz	QBFYBJJBOAZKII-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C#CCNc1nc(N)nc(CCC)n1	307001912	572860757	/nfs/dbraw/zinc/86/07/57/572860757.db2.gz	BCXMHCNJFJYRCJ-UHFFFAOYSA-N	0	0	191.238	0.451	10	30		ACEERN
CC#CC[C@H](NN)[C@]1(C)C[C@@H]1F	306958830	572860935	/nfs/dbraw/zinc/86/09/35/572860935.db2.gz	WLTSQTCXIACYDV-XHNCKOQMSA-N	0	0	170.231	0.980	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)CCCO	86086466	572860893	/nfs/dbraw/zinc/86/08/93/572860893.db2.gz	NREDGNRCYPRINJ-QMMMGPOBSA-N	0	0	184.239	0.519	10	30		ACEERN
CC#CCCN[S@](=O)CC	307081936	572860903	/nfs/dbraw/zinc/86/09/03/572860903.db2.gz	UCUKRFWNEOXQHZ-SNVBAGLBSA-N	0	0	159.254	0.673	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)CC[C@@H](C)O	86086469	572860961	/nfs/dbraw/zinc/86/09/61/572860961.db2.gz	XRPITUFCKKGKHE-DTWKUNHWSA-N	0	0	198.266	0.908	10	30		ACEERN
CC(=O)/C=C/C(=O)[C@@H](C)CC=O	75556147	572865346	/nfs/dbraw/zinc/86/53/46/572865346.db2.gz	ANLPCLFFXOZRIB-SDLBARTOSA-N	0	0	168.192	0.926	10	30		ACEERN
C=C1C[C@H](C)[C@H](CO)O1	307094010	572861005	/nfs/dbraw/zinc/86/10/05/572861005.db2.gz	BRPPLLKWEMKMPK-FSPLSTOPSA-N	0	0	128.171	0.917	10	30		ACEERN
C#C[C@@H](O)[C@H](C)CCOC	306981087	572861069	/nfs/dbraw/zinc/86/10/69/572861069.db2.gz	GLIUOGLHNWPFKE-HTQZYQBOSA-N	0	0	142.198	0.653	10	30		ACEERN
CSc1nncc(CC#N)n1	75547216	572861116	/nfs/dbraw/zinc/86/11/16/572861116.db2.gz	GGBALBVLNPSXRQ-UHFFFAOYSA-N	0	0	166.209	0.660	10	30		ACEERN
CN(CC=O)[S@](=O)C1CCCC1	714568081	572861140	/nfs/dbraw/zinc/86/11/40/572861140.db2.gz	NBFYCDLSVWYWBM-GFCCVEGCSA-N	0	0	189.280	0.723	10	30		ACEERN
C=C[C@H]([NH3+])c1ccc(CC(=O)[O-])nc1	238598489	572861206	/nfs/dbraw/zinc/86/12/06/572861206.db2.gz	QVVNVXRFZOFQEO-VIFPVBQESA-N	0	0	192.218	0.895	10	30		ACEERN
CC#CCN(C)S(=O)(=O)C(C)C	306967228	572861333	/nfs/dbraw/zinc/86/13/33/572861333.db2.gz	PLSSCCNLHUOIKY-UHFFFAOYSA-N	0	0	189.280	0.680	10	30		ACEERN
C=C[C@]12C=C[C@H](O)[C@@H]1OC(C)(C)O2	306929758	572861394	/nfs/dbraw/zinc/86/13/94/572861394.db2.gz	BASMXNFPZVQRRT-NRPADANISA-N	0	0	182.219	0.993	10	30		ACEERN
CN(CC=O)[S@](=O)c1ccccc1	714568085	572861405	/nfs/dbraw/zinc/86/14/05/572861405.db2.gz	NEPRRIFAXXPZRP-CYBMUJFWSA-N	0	0	197.259	0.840	10	30		ACEERN
C=C[C@H](O)c1cnn(C)n1	307038646	572861463	/nfs/dbraw/zinc/86/14/63/572861463.db2.gz	GJLFBVWQRBRSGJ-LURJTMIESA-N	0	0	139.158	0.035	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](O)C[C@H]1C)C(=O)[O-]	307099175	572861571	/nfs/dbraw/zinc/86/15/71/572861571.db2.gz	FPRUFGGFGRDFDI-SFYZADRCSA-N	0	0	185.223	0.082	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	307031567	572861587	/nfs/dbraw/zinc/86/15/87/572861587.db2.gz	KGXQEKIDHOJJDA-MAUMQABQSA-N	0	0	181.235	0.712	10	30		ACEERN
C#C[C@@]1(O)CCN(CC(=C)Cl)C1	307060585	572861591	/nfs/dbraw/zinc/86/15/91/572861591.db2.gz	JUPJFPWYKPIVAH-SECBINFHSA-N	0	0	185.654	0.809	10	30		ACEERN
COC(=O)C#Cc1ncnn1C(C)C	307082721	572861755	/nfs/dbraw/zinc/86/17/55/572861755.db2.gz	JYICGSXUYQANSK-UHFFFAOYSA-N	0	0	193.206	0.384	10	30		ACEERN
C=C[C@H]1[C@@H]2CC(=O)O[C@H]2C[C@H]1O	307005988	572861780	/nfs/dbraw/zinc/86/17/80/572861780.db2.gz	FOIIZBCBQCDEKU-HSNKUXOKSA-N	0	0	168.192	0.485	10	30		ACEERN
C[C@@H]1OCC[C@@H]1[S@@](=O)CC#N	235373837	572865919	/nfs/dbraw/zinc/86/59/19/572865919.db2.gz	PHDGZAGGOMLPJY-HFJPGXAFSA-N	0	0	173.237	0.436	10	30		ACEERN
C=C(C)[C@H](O)[C@@]1(OC)CCOC1	306984746	572861841	/nfs/dbraw/zinc/86/18/41/572861841.db2.gz	MKOWPNJUQFRUEX-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
C=CCOC(=O)[C@H](N)Cc1ccco1	238599329	572861895	/nfs/dbraw/zinc/86/18/95/572861895.db2.gz	SEMWBDDZEQQPTP-SECBINFHSA-N	0	0	195.218	0.879	10	30		ACEERN
C=C[C@@H]1OC(=O)O[C@@H]1C[C@H](C)O	306993875	572861918	/nfs/dbraw/zinc/86/19/18/572861918.db2.gz	LZBZXTXMPYBNJP-LYFYHCNISA-N	0	0	172.180	0.847	10	30		ACEERN
C=C(C)[C@]1(O)CCOC[C@H]1OC	307080311	572862006	/nfs/dbraw/zinc/86/20/06/572862006.db2.gz	RUSKAARMDIODDW-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)CCCO	86086467	572862033	/nfs/dbraw/zinc/86/20/33/572862033.db2.gz	NREDGNRCYPRINJ-MRVPVSSYSA-N	0	0	184.239	0.519	10	30		ACEERN
CC#CC[C@@H](O)[C@@H]1[C@H]2COC[C@H]21	306954789	572862105	/nfs/dbraw/zinc/86/21/05/572862105.db2.gz	OZQNRFYBFJRPCV-RGOKHQFPSA-N	0	0	166.220	0.653	10	30		ACEERN
C=CC[C@@H](O)[C@@H]1[C@H]2COC[C@H]21	307030413	572862161	/nfs/dbraw/zinc/86/21/61/572862161.db2.gz	JSQPMSBRFJKRJX-XAVMHZPKSA-N	0	0	154.209	0.816	10	30		ACEERN
C=C[C@@H]1[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	306928358	572862168	/nfs/dbraw/zinc/86/21/68/572862168.db2.gz	XWNPVLBCELLNLC-VGRMVHKJSA-N	0	0	170.208	0.683	10	30		ACEERN
N#CCCCCNC(=O)CCCO	86086668	572862172	/nfs/dbraw/zinc/86/21/72/572862172.db2.gz	IGPVYIIDHDHKEL-UHFFFAOYSA-N	0	0	184.239	0.569	10	30		ACEERN
C#CCNC(=O)CNc1nc(C)co1	307049475	572862193	/nfs/dbraw/zinc/86/21/93/572862193.db2.gz	CQFWVWJEZVMHTG-UHFFFAOYSA-N	0	0	193.206	0.144	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NC(=O)CCCO	86086447	572862218	/nfs/dbraw/zinc/86/22/18/572862218.db2.gz	ZRGGLILFQFCHQO-DTWKUNHWSA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NC(=O)CCCO	86086448	572862243	/nfs/dbraw/zinc/86/22/43/572862243.db2.gz	ZRGGLILFQFCHQO-BDAKNGLRSA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NC(=O)CCCO	86086449	572862285	/nfs/dbraw/zinc/86/22/85/572862285.db2.gz	ZRGGLILFQFCHQO-IUCAKERBSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CCCOCCn1ccnn1	75547192	572862329	/nfs/dbraw/zinc/86/23/29/572862329.db2.gz	BZLWRGSEIANBEA-UHFFFAOYSA-N	0	0	166.184	0.208	10	30		ACEERN
C[C@H](O)CCC(=O)N(C)[C@H](C)CC#N	86086470	572862445	/nfs/dbraw/zinc/86/24/45/572862445.db2.gz	XRPITUFCKKGKHE-BDAKNGLRSA-N	0	0	198.266	0.908	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NC(=O)CCCO	86086446	572862455	/nfs/dbraw/zinc/86/24/55/572862455.db2.gz	ZRGGLILFQFCHQO-RKDXNWHRSA-N	0	0	196.250	0.567	10	30		ACEERN
C#CCOC[C@H](CC#C)OC(N)=O	238608729	572862592	/nfs/dbraw/zinc/86/25/92/572862592.db2.gz	AOCPVTXWOQEGLK-QMMMGPOBSA-N	0	0	181.191	0.123	10	30		ACEERN
C[C@H](O)CCC(=O)NCCCCC#N	86086669	572862614	/nfs/dbraw/zinc/86/26/14/572862614.db2.gz	QQLZLQIOWKYHMA-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
C#C[C@@H](C)N(C)CC1OCCO1	307076942	572862745	/nfs/dbraw/zinc/86/27/45/572862745.db2.gz	FYAKMTIERWAPCY-MRVPVSSYSA-N	0	0	169.224	0.313	10	30		ACEERN
C[C@H](O)CCC(=O)N(C)[C@@H](C)CC#N	86086468	572862824	/nfs/dbraw/zinc/86/28/24/572862824.db2.gz	XRPITUFCKKGKHE-IUCAKERBSA-N	0	0	198.266	0.908	10	30		ACEERN
C#CCn1cnc(C2CC2)cc1=O	307086661	572862847	/nfs/dbraw/zinc/86/28/47/572862847.db2.gz	YVFQXAAIFTYMAU-UHFFFAOYSA-N	0	0	174.203	0.754	10	30		ACEERN
C[C@@H](O)CCC(=O)N(C)[C@H](C)CC#N	86086471	572862874	/nfs/dbraw/zinc/86/28/74/572862874.db2.gz	XRPITUFCKKGKHE-RKDXNWHRSA-N	0	0	198.266	0.908	10	30		ACEERN
C[C@@H](O)CCC(=O)NCCCCC#N	86086670	572862951	/nfs/dbraw/zinc/86/29/51/572862951.db2.gz	QQLZLQIOWKYHMA-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
N#CCCN(C(=O)CCCO)C1CC1	86086399	572862954	/nfs/dbraw/zinc/86/29/54/572862954.db2.gz	PDQBQGRGAIWQCH-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
C=C[C@H]1O[C@@H]2C=CO[C@H](CO)[C@@H]2O1	307035860	572863020	/nfs/dbraw/zinc/86/30/20/572863020.db2.gz	NVAILUFZACMMDD-LURQLKTLSA-N	0	0	184.191	0.187	10	30		ACEERN
COC1(CNCC#N)CCC1	234616361	572863025	/nfs/dbraw/zinc/86/30/25/572863025.db2.gz	LIYUURAGQNTVBL-UHFFFAOYSA-N	0	0	154.213	0.669	10	30		ACEERN
C=C1CCCN(S(=O)(=O)NC)C1	307083792	572863088	/nfs/dbraw/zinc/86/30/88/572863088.db2.gz	KVGUWGCGNPVQGF-UHFFFAOYSA-N	0	0	190.268	0.103	10	30		ACEERN
C#CCCOc1ccnc(NC)n1	234615898	572863145	/nfs/dbraw/zinc/86/31/45/572863145.db2.gz	WAPJMCNGHKZXST-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
CC#CC[C@H](NN)[C@]1(C)C[C@H]1F	306958828	572863155	/nfs/dbraw/zinc/86/31/55/572863155.db2.gz	WLTSQTCXIACYDV-HRDYMLBCSA-N	0	0	170.231	0.980	10	30		ACEERN
COC(=O)n1cccc1CC=O	75555028	572863170	/nfs/dbraw/zinc/86/31/70/572863170.db2.gz	DGQSRYLVPSMMBH-UHFFFAOYSA-N	0	0	167.164	0.844	10	30		ACEERN
COC1CC(N2C[C@H](C#N)CC2=O)C1	234618698	572863181	/nfs/dbraw/zinc/86/31/81/572863181.db2.gz	HYAJSIMEEUOTMB-UEJVZZJDSA-N	0	0	194.234	0.536	10	30		ACEERN
COC(=O)C(C#N)[C@@H](C)C(C)=O	75557508	572863196	/nfs/dbraw/zinc/86/31/96/572863196.db2.gz	RDSSIQDUMBAURV-CAHLUQPWSA-N	0	0	169.180	0.524	10	30		ACEERN
C=C1C[C@H](O)O[C@@H]2C=C(C)[C@H](O)C[C@H]12	307024584	572865838	/nfs/dbraw/zinc/86/58/38/572865838.db2.gz	ZADIJRJUOHTXHQ-GWOFURMSSA-N	0	0	196.246	0.977	10	30		ACEERN
N#C[C@@H]1C=CC(=O)N2C=CC=C[C@H]12	75562293	572863293	/nfs/dbraw/zinc/86/32/93/572863293.db2.gz	BSPJMQKWAQDLEL-DTWKUNHWSA-N	0	0	172.187	0.977	10	30		ACEERN
COC(=O)[C@@H](C#N)C(C)(C)C=O	75557535	572863372	/nfs/dbraw/zinc/86/33/72/572863372.db2.gz	AKGSSDPAVQEZDF-ZCFIWIBFSA-N	0	0	169.180	0.524	10	30		ACEERN
C=C1[C@H](O)[C@H]2CCO[C@]1(C)O2	307096752	572863490	/nfs/dbraw/zinc/86/34/90/572863490.db2.gz	CYQPWXQMBQPONO-GJMOJQLCSA-N	0	0	156.181	0.439	10	30		ACEERN
C=CCONC[C@H](O)CC	307069891	572863540	/nfs/dbraw/zinc/86/35/40/572863540.db2.gz	DGZBYAWYQYDGRC-SSDOTTSWSA-N	0	0	145.202	0.465	10	30		ACEERN
C=C(C)[C@H](O)[C@H](O)C(C)C	307082962	572863543	/nfs/dbraw/zinc/86/35/43/572863543.db2.gz	UZJGZRWQISUMKB-JGVFFNPUSA-N	0	0	144.214	0.940	10	30		ACEERN
CC(=O)OC[C@H](C#CC(C)C)CO	308154041	572863560	/nfs/dbraw/zinc/86/35/60/572863560.db2.gz	NGTNDTYJMGQPOI-SNVBAGLBSA-N	0	0	184.235	0.817	10	30		ACEERN
N#C[C@@H]1CN=C(c2ccccn2)N1	75562400	572863566	/nfs/dbraw/zinc/86/35/66/572863566.db2.gz	SODCFRTXKZVTQX-SSDOTTSWSA-N	0	0	172.191	0.324	10	30		ACEERN
C=C[C@@H](C)[C@@H]1O[C@@H]1CO	307052275	572863569	/nfs/dbraw/zinc/86/35/69/572863569.db2.gz	JRSDBVIMNZWFGA-QYNIQEEDSA-N	0	0	128.171	0.568	10	30		ACEERN
C=C[C@@H]1[C@H](C)C(=O)O[C@@H]1CCO	307072636	572863597	/nfs/dbraw/zinc/86/35/97/572863597.db2.gz	IQPAGSGECJQLJD-XLPZGREQSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CC[C@H]1C=CC[C@H]1O	307072810	572863630	/nfs/dbraw/zinc/86/36/30/572863630.db2.gz	YYWYFMIKJGMKRC-JGVFFNPUSA-N	0	0	122.167	0.947	10	30		ACEERN
C=CC[NH2+]Cc1c[nH]nc1C(=O)[O-]	308154259	572863682	/nfs/dbraw/zinc/86/36/82/572863682.db2.gz	SKSUXWUBSOGGPA-UHFFFAOYSA-N	0	0	181.195	0.384	10	30		ACEERN
COC(=O)C#C[C@@]1(C)C[C@@H]1F	306960801	572863687	/nfs/dbraw/zinc/86/36/87/572863687.db2.gz	ZOPPOQSXVVBOBK-XPUUQOCRSA-N	0	0	156.156	0.911	10	30		ACEERN
O=CCCCN1CCCCC1=O	238609517	572863723	/nfs/dbraw/zinc/86/37/23/572863723.db2.gz	FFHOAYNYTHZGPE-UHFFFAOYSA-N	0	0	169.224	0.978	10	30		ACEERN
C[C@H](C=O)N(C)C(=O)c1cccnn1	714570716	572863749	/nfs/dbraw/zinc/86/37/49/572863749.db2.gz	AGJQXNASPIHCLB-SSDOTTSWSA-N	0	0	193.206	0.136	10	30		ACEERN
C#CCON[S@@](=O)CCC	307072385	572863753	/nfs/dbraw/zinc/86/37/53/572863753.db2.gz	IDNSULFQFAEREQ-JTQLQIEISA-N	0	0	161.226	0.215	10	30		ACEERN
N#C[C@@H]1C=CC(=O)N2C=CC=C[C@@H]12	75562298	572863896	/nfs/dbraw/zinc/86/38/96/572863896.db2.gz	BSPJMQKWAQDLEL-IUCAKERBSA-N	0	0	172.187	0.977	10	30		ACEERN
C#C[C@H](C)[C@@H]1O[C@H](O)[C@H](C)C[C@@H]1O	307028146	572863967	/nfs/dbraw/zinc/86/39/67/572863967.db2.gz	DGNIENKZEBMTOR-SVSWQMSJSA-N	0	0	184.235	0.360	10	30		ACEERN
COC(=O)C(C#N)[C@@H](C)C(C)=O	75557518	572864064	/nfs/dbraw/zinc/86/40/64/572864064.db2.gz	RDSSIQDUMBAURV-FSPLSTOPSA-N	0	0	169.180	0.524	10	30		ACEERN
C#CCS(=O)(=O)NC1CCCC1	307064354	572864073	/nfs/dbraw/zinc/86/40/73/572864073.db2.gz	QEQHEMLQLUYCAO-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
CO[C@@H](CC#N)[C@@H](CC#N)OC	75556214	572864098	/nfs/dbraw/zinc/86/40/98/572864098.db2.gz	OBBJRYBKBNHMFH-OCAPTIKFSA-N	0	0	168.196	0.844	10	30		ACEERN
C=CCCC(C)=NNCC(N)=O	307963975	572864395	/nfs/dbraw/zinc/86/43/95/572864395.db2.gz	PEIVCXGLHMJMSW-UHFFFAOYSA-N	0	0	169.228	0.403	10	30		ACEERN
C#C[C@H](COC)[N-]C(=O)C(F)(F)F	307054528	572864527	/nfs/dbraw/zinc/86/45/27/572864527.db2.gz	RGKRZMXLBVAKBO-RXMQYKEDSA-N	0	0	195.140	0.313	10	30		ACEERN
CC(=O)[C@H](C)COC(=O)CC#N	75557555	572864817	/nfs/dbraw/zinc/86/48/17/572864817.db2.gz	KRTFNZGOYHXPCR-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
COC(=O)[C@H](C#N)C(C)(C)C=O	75557531	572864955	/nfs/dbraw/zinc/86/49/55/572864955.db2.gz	AKGSSDPAVQEZDF-LURJTMIESA-N	0	0	169.180	0.524	10	30		ACEERN
CO/C=C(\C)[C@@H](C#N)C(=O)OC	75557400	572864997	/nfs/dbraw/zinc/86/49/97/572864997.db2.gz	QTKJNLLLFPDLEU-WEWAHIQMSA-N	0	0	169.180	0.849	10	30		ACEERN
CC(=O)[C@@H](C)COC(=O)CC#N	75557552	572865067	/nfs/dbraw/zinc/86/50/67/572865067.db2.gz	KRTFNZGOYHXPCR-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
CC(=O)/C=C/C(=O)[C@H](C)CC=O	75556152	572865145	/nfs/dbraw/zinc/86/51/45/572865145.db2.gz	ANLPCLFFXOZRIB-KGGZQZJCSA-N	0	0	168.192	0.926	10	30		ACEERN
CC#C[C@H](O)[C@]1(OC)C=C[C@H](OC)O1	307002990	572865146	/nfs/dbraw/zinc/86/51/46/572865146.db2.gz	BQKAHBQWXAELPV-AEJSXWLSSA-N	0	0	198.218	0.272	10	30		ACEERN
CC(C)COC(=O)[C@H](N)CC#N	75559699	572865154	/nfs/dbraw/zinc/86/51/54/572865154.db2.gz	SGYNHKNDWZSGQE-SSDOTTSWSA-N	0	0	170.212	0.427	10	30		ACEERN
CO[C@H](CC#N)[C@@H](CC#N)OC	75556215	572865183	/nfs/dbraw/zinc/86/51/83/572865183.db2.gz	OBBJRYBKBNHMFH-HTQZYQBOSA-N	0	0	168.196	0.844	10	30		ACEERN
N#C[C@H]1C=CC(=O)N2C=CC=C[C@H]12	75562302	572865191	/nfs/dbraw/zinc/86/51/91/572865191.db2.gz	BSPJMQKWAQDLEL-RKDXNWHRSA-N	0	0	172.187	0.977	10	30		ACEERN
CO[C@@H](CC#N)[C@H](CC#N)OC	75556218	572865194	/nfs/dbraw/zinc/86/51/94/572865194.db2.gz	OBBJRYBKBNHMFH-YUMQZZPRSA-N	0	0	168.196	0.844	10	30		ACEERN
COC(=O)C(C#N)[C@H](C)C(C)=O	75557514	572865257	/nfs/dbraw/zinc/86/52/57/572865257.db2.gz	RDSSIQDUMBAURV-VDTYLAMSSA-N	0	0	169.180	0.524	10	30		ACEERN
N#CCCCCC(=O)NC(N)=O	75557587	572865381	/nfs/dbraw/zinc/86/53/81/572865381.db2.gz	GRIXMVGQQALBLJ-UHFFFAOYSA-N	0	0	169.184	0.265	10	30		ACEERN
N#CCCC1=CCCS1(=O)=O	75561118	572865403	/nfs/dbraw/zinc/86/54/03/572865403.db2.gz	WIFPIXUGPIZUNS-UHFFFAOYSA-N	0	0	171.221	0.993	10	30		ACEERN
CO/C=C(\C)[C@H](C#N)C(=O)OC	75557404	572865428	/nfs/dbraw/zinc/86/54/28/572865428.db2.gz	QTKJNLLLFPDLEU-XPPMVYLVSA-N	0	0	169.180	0.849	10	30		ACEERN
COC(=O)CNCC(C)(C)C#N	75559709	572865467	/nfs/dbraw/zinc/86/54/67/572865467.db2.gz	TTYHHYUTHPGZCX-UHFFFAOYSA-N	0	0	170.212	0.299	10	30		ACEERN
C#CCNC(=O)[C@H](O)C1CCCC1	307082524	572865447	/nfs/dbraw/zinc/86/54/47/572865447.db2.gz	UKAMIIKEUWPCEJ-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CC(C)CCC(N)=NOCCO	307965668	572865457	/nfs/dbraw/zinc/86/54/57/572865457.db2.gz	QWDXUBQVRYMYPF-UHFFFAOYSA-N	0	0	174.244	0.704	10	30		ACEERN
CN1[C@H](C#N)CCC[C@@H]1C#N	71767241	572865543	/nfs/dbraw/zinc/86/55/43/572865543.db2.gz	LZXWRVVLICFCKQ-OCAPTIKFSA-N	0	0	149.197	0.886	10	30		ACEERN
COC1CC(N2C[C@@H](C#N)CC2=O)C1	234617585	572865813	/nfs/dbraw/zinc/86/58/13/572865813.db2.gz	HYAJSIMEEUOTMB-AFPNSQJFSA-N	0	0	194.234	0.536	10	30		ACEERN
C=C=CC(=O)c1n[nH]nc1C	32214394	572865817	/nfs/dbraw/zinc/86/58/17/572865817.db2.gz	XGDALKCXHOTDFO-UHFFFAOYSA-N	0	0	149.153	0.319	10	30		ACEERN
CC#C[C@@H](O)c1ccncn1	307031340	572865824	/nfs/dbraw/zinc/86/58/24/572865824.db2.gz	OZLUSXWHCNFGLO-MRVPVSSYSA-N	0	0	148.165	0.533	10	30		ACEERN
COC(=O)[C@@](C)(CC=O)SC	75566688	572865962	/nfs/dbraw/zinc/86/59/62/572865962.db2.gz	BJLHWTKSVSIJHH-SSDOTTSWSA-N	0	0	176.237	0.870	10	30		ACEERN
CN1[C@H](C#N)CCC[C@H]1C#N	71767243	572865965	/nfs/dbraw/zinc/86/59/65/572865965.db2.gz	LZXWRVVLICFCKQ-YUMQZZPRSA-N	0	0	149.197	0.886	10	30		ACEERN
CO[C@@H](C)C(N)=NOCCSC	308154842	572865991	/nfs/dbraw/zinc/86/59/91/572865991.db2.gz	OEUHAFSVPIUQOH-LURJTMIESA-N	0	0	192.284	0.673	10	30		ACEERN
C=CCOC(=O)[C@H](C)n1cncn1	308155053	572866097	/nfs/dbraw/zinc/86/60/97/572866097.db2.gz	QRDHMNBWVZOUTF-ZETCQYMHSA-N	0	0	181.195	0.568	10	30		ACEERN
C=C[C@@H](O)c1cnn(C)n1	307038647	572866259	/nfs/dbraw/zinc/86/62/59/572866259.db2.gz	GJLFBVWQRBRSGJ-ZCFIWIBFSA-N	0	0	139.158	0.035	10	30		ACEERN
C#CCC(CC#C)C(=O)NOC	307964806	572866330	/nfs/dbraw/zinc/86/63/30/572866330.db2.gz	BIMBUSGEPRDFGK-UHFFFAOYSA-N	0	0	165.192	0.327	10	30		ACEERN
CCO/C=N/c1nn(C)nc1C#N	75569155	572866410	/nfs/dbraw/zinc/86/64/10/572866410.db2.gz	JDYAJXIMRHOKJC-WEVVVXLNSA-N	0	0	179.183	0.383	10	30		ACEERN
C=CCOCC(=O)OCCOCC	308154886	572866435	/nfs/dbraw/zinc/86/64/35/572866435.db2.gz	AAEIGTZQYKMNOT-UHFFFAOYSA-N	0	0	188.223	0.769	10	30		ACEERN
O=C[C@@H]1C=CC(=O)N2C=CC=C[C@@H]12	75565189	572866456	/nfs/dbraw/zinc/86/64/56/572866456.db2.gz	IKDSDQULTRFRCG-IUCAKERBSA-N	0	0	175.187	0.652	10	30		ACEERN
C=CCOC(=O)[C@@H](N)Cc1ccco1	238614812	572867266	/nfs/dbraw/zinc/86/72/66/572867266.db2.gz	SEMWBDDZEQQPTP-VIFPVBQESA-N	0	0	195.218	0.879	10	30		ACEERN
Cc1c(C#N)cc(C#N)c(=O)n1C	75563353	572866539	/nfs/dbraw/zinc/86/65/39/572866539.db2.gz	ZDGAROOLKKUCSG-UHFFFAOYSA-N	0	0	173.175	0.437	10	30		ACEERN
Cn1c(=O)c(C#N)c2ccccn21	75563349	572866557	/nfs/dbraw/zinc/86/65/57/572866557.db2.gz	CXIIQSGUBWDZAV-UHFFFAOYSA-N	0	0	173.175	0.510	10	30		ACEERN
O=C[C@H]1C=CC(=O)N2C=CC=C[C@@H]12	75565191	572866571	/nfs/dbraw/zinc/86/65/71/572866571.db2.gz	IKDSDQULTRFRCG-BDAKNGLRSA-N	0	0	175.187	0.652	10	30		ACEERN
C=CCC[C@@H](O)c1cn(C)nn1	307965616	572866595	/nfs/dbraw/zinc/86/65/95/572866595.db2.gz	QTUGJNPUBPVOPH-MRVPVSSYSA-N	0	0	167.212	0.815	10	30		ACEERN
CCc1cc(N(C)C)c(C#N)c(=O)[nH]1	75564259	572867356	/nfs/dbraw/zinc/86/73/56/572867356.db2.gz	OQPZWUXZQGPGKZ-UHFFFAOYSA-N	0	0	191.234	0.875	10	30		ACEERN
C=CCC[C@H](O)c1cn(C)nn1	307965617	572866613	/nfs/dbraw/zinc/86/66/13/572866613.db2.gz	QTUGJNPUBPVOPH-QMMMGPOBSA-N	0	0	167.212	0.815	10	30		ACEERN
CC[C@H](C)N(CCO)C(=O)CC#N	308154710	572866635	/nfs/dbraw/zinc/86/66/35/572866635.db2.gz	SNEVEWXWCPUODC-QMMMGPOBSA-N	0	0	184.239	0.519	10	30		ACEERN
CNN(C)N=Nc1nc[nH]c1C#N	75569167	572866639	/nfs/dbraw/zinc/86/66/39/572866639.db2.gz	KNVRIPGCGUSEPI-VAWYXSNFSA-N	0	0	179.187	0.346	10	30		ACEERN
C=CCN(C)C(=O)CC[S@@](C)=O	307964751	572866657	/nfs/dbraw/zinc/86/66/57/572866657.db2.gz	BHIKFJGMHGMIKA-GFCCVEGCSA-N	0	0	189.280	0.399	10	30		ACEERN
CC(C)=NNCCC#N	71774051	572866681	/nfs/dbraw/zinc/86/66/81/572866681.db2.gz	FWIDNVRMQVAZDE-UHFFFAOYSA-N	0	0	125.175	0.885	10	30		ACEERN
C=CCN1CCc2noc(N)c2C1	75569386	572866870	/nfs/dbraw/zinc/86/68/70/572866870.db2.gz	YURKCXGBVZHWDU-UHFFFAOYSA-N	0	0	179.223	0.801	10	30		ACEERN
CC[C@@H](C#N)N[C@H](CO)C(C)C	86123544	572866928	/nfs/dbraw/zinc/86/69/28/572866928.db2.gz	CJRQIRSNFJOAKE-DTWKUNHWSA-N	0	0	170.256	0.895	10	30		ACEERN
CN(N)/C=N/c1ncccc1C#N	75565325	572866945	/nfs/dbraw/zinc/86/69/45/572866945.db2.gz	BWZMQMWFLMRANP-WUXMJOGZSA-N	0	0	175.195	0.419	10	30		ACEERN
CC1C[C@@H](C#N)N[C@H](C#N)C1	71773190	572867020	/nfs/dbraw/zinc/86/70/20/572867020.db2.gz	BBWTVJMTOIQZMC-YUMQZZPRSA-N	0	0	149.197	0.790	10	30		ACEERN
CON=CC(=O)N(C)CC(F)F	307964703	572867023	/nfs/dbraw/zinc/86/70/23/572867023.db2.gz	BEDUPASMXVOGOA-UHFFFAOYSA-N	0	0	180.154	0.342	10	30		ACEERN
C=C[C@](O)(CNN)c1ccccc1	75568645	572867044	/nfs/dbraw/zinc/86/70/44/572867044.db2.gz	OXTWJRDJGKIKAB-JTQLQIEISA-N	0	0	178.235	0.524	10	30		ACEERN
CO[C@H](C)C(N)=NOCCSC	308154843	572867076	/nfs/dbraw/zinc/86/70/76/572867076.db2.gz	OEUHAFSVPIUQOH-ZCFIWIBFSA-N	0	0	192.284	0.673	10	30		ACEERN
N#Cc1nnc2sccn2c1=N	75567225	572867092	/nfs/dbraw/zinc/86/70/92/572867092.db2.gz	VADCGSLMTOXGAY-UHFFFAOYSA-N	0	0	177.192	0.142	10	30		ACEERN
CC(C)(C)c1[nH]nc(NN)c1C#N	75569442	572867108	/nfs/dbraw/zinc/86/71/08/572867108.db2.gz	JLRLCXLQCPIQIY-UHFFFAOYSA-N	0	0	179.227	0.864	10	30		ACEERN
C=C(C)CN(CCO)[C@@H](C)C#N	307965448	572867179	/nfs/dbraw/zinc/86/71/79/572867179.db2.gz	QKJNIPSHNKMEGC-VIFPVBQESA-N	0	0	168.240	0.769	10	30		ACEERN
CC(C)(C)N(CC#N)CCC(N)=O	308155087	572867201	/nfs/dbraw/zinc/86/72/01/572867201.db2.gz	QTZHSEPMHNTUBK-UHFFFAOYSA-N	0	0	183.255	0.486	10	30		ACEERN
C#CCNc1ncc(C#N)cc1C#N	307039475	572867256	/nfs/dbraw/zinc/86/72/56/572867256.db2.gz	JTQXDOMXWDTANP-UHFFFAOYSA-N	0	0	182.186	0.870	10	30		ACEERN
CC1C[C@H](C#N)N[C@@H](C#N)C1	71773191	572867248	/nfs/dbraw/zinc/86/72/48/572867248.db2.gz	BBWTVJMTOIQZMC-HTQZYQBOSA-N	0	0	149.197	0.790	10	30		ACEERN
COCc1[nH]c(C)nc1C#N	77595180	572867252	/nfs/dbraw/zinc/86/72/52/572867252.db2.gz	SEMZAYBWDCZACE-UHFFFAOYSA-N	0	0	151.169	0.736	10	30		ACEERN
CN(CCC#N)[N+](=O)[O-]	71774343	572867309	/nfs/dbraw/zinc/86/73/09/572867309.db2.gz	TWLHCQNVAAINGX-UHFFFAOYSA-N	0	0	129.119	0.024	10	30		ACEERN
C=C[C@@](O)(CNN)c1ccccc1	75568644	572867319	/nfs/dbraw/zinc/86/73/19/572867319.db2.gz	OXTWJRDJGKIKAB-SNVBAGLBSA-N	0	0	178.235	0.524	10	30		ACEERN
O=C[C@H]1C=CC(=O)N2C=CC=C[C@H]12	75565188	572867550	/nfs/dbraw/zinc/86/75/50/572867550.db2.gz	IKDSDQULTRFRCG-RKDXNWHRSA-N	0	0	175.187	0.652	10	30		ACEERN
C#CCN(CC)[C@@H](C)C(=O)NC	307966424	572868690	/nfs/dbraw/zinc/86/86/90/572868690.db2.gz	CGIDZLGTLJOOPF-QMMMGPOBSA-N	0	0	168.240	0.076	10	30		ACEERN
C=C(C)[C@H](O)[C@@H]1[C@H]2COC[C@H]21	307042616	572867641	/nfs/dbraw/zinc/86/76/41/572867641.db2.gz	SCZQVOJCGBHUON-KDXUFGMBSA-N	0	0	154.209	0.816	10	30		ACEERN
CC(=NNCCCO)c1ccc[nH]1	308154533	572867703	/nfs/dbraw/zinc/86/77/03/572867703.db2.gz	QJTSUFFBHSISSD-UHFFFAOYSA-N	0	0	181.239	0.711	10	30		ACEERN
C=CCN(C)C(=O)CC[S@](C)=O	307964752	572867704	/nfs/dbraw/zinc/86/77/04/572867704.db2.gz	BHIKFJGMHGMIKA-LBPRGKRZSA-N	0	0	189.280	0.399	10	30		ACEERN
CC(C)(C)n1snc(C#N)c1=O	75576272	572869059	/nfs/dbraw/zinc/86/90/59/572869059.db2.gz	VMFYJYHMPGJUPX-UHFFFAOYSA-N	0	0	183.236	0.931	10	30		ACEERN
C#CC[C@H](O)Cn1cnc(C)c1C	307083044	572867801	/nfs/dbraw/zinc/86/78/01/572867801.db2.gz	QKKRZOZCPLRRKL-JTQLQIEISA-N	0	0	178.235	0.884	10	30		ACEERN
CC#CCNS(=O)(=O)CCCC	307964853	572867848	/nfs/dbraw/zinc/86/78/48/572867848.db2.gz	BJDZQOTXIBIHHI-UHFFFAOYSA-N	0	0	189.280	0.729	10	30		ACEERN
COC[C@](O)(CCC=O)C1CC1	307964802	572867900	/nfs/dbraw/zinc/86/79/00/572867900.db2.gz	QAHQHIHVBMFBII-SECBINFHSA-N	0	0	172.224	0.753	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](CO)C(C)C	86123538	572867919	/nfs/dbraw/zinc/86/79/19/572867919.db2.gz	CJRQIRSNFJOAKE-IUCAKERBSA-N	0	0	170.256	0.895	10	30		ACEERN
CN(CC=NO)C(=O)C(C)(C)C	714574658	572867934	/nfs/dbraw/zinc/86/79/34/572867934.db2.gz	ANZNSHZPUXKBLL-UHFFFAOYSA-N	0	0	172.228	0.951	10	30		ACEERN
C[C@@H]1OCC[C@@H]1[S@@](=O)CCC#N	235377437	572867959	/nfs/dbraw/zinc/86/79/59/572867959.db2.gz	DPPBXASZMWOPOZ-UBJUHAIHSA-N	0	0	187.264	0.826	10	30		ACEERN
CN1[C@@H](C#N)CCC[C@@H]1C#N	71767242	572868108	/nfs/dbraw/zinc/86/81/08/572868108.db2.gz	LZXWRVVLICFCKQ-HTQZYQBOSA-N	0	0	149.197	0.886	10	30		ACEERN
N#Cc1nnc2ccc(Cl)nn12	75569653	572869076	/nfs/dbraw/zinc/86/90/76/572869076.db2.gz	WJVIMWQYVBYYCZ-UHFFFAOYSA-N	0	0	179.570	0.649	10	30		ACEERN
CON=CC(=O)N1CC=CCC1	307964764	572868125	/nfs/dbraw/zinc/86/81/25/572868125.db2.gz	BHWVIGHQYAYZPU-UHFFFAOYSA-N	0	0	168.196	0.407	10	30		ACEERN
COC(=O)[C@](C)(CC=O)SC	75566692	572868137	/nfs/dbraw/zinc/86/81/37/572868137.db2.gz	BJLHWTKSVSIJHH-ZETCQYMHSA-N	0	0	176.237	0.870	10	30		ACEERN
CCO/C=N/c1nnn(C)c1C#N	75569153	572868300	/nfs/dbraw/zinc/86/83/00/572868300.db2.gz	WLYZXQXRLYGJCH-WEVVVXLNSA-N	0	0	179.183	0.383	10	30		ACEERN
CC(=O)[C@H]1C(=O)OC[C@H]1CCC=O	75576437	572870644	/nfs/dbraw/zinc/87/06/44/572870644.db2.gz	MYMSBBNDOZVXKA-HTQZYQBOSA-N	0	0	184.191	0.344	10	30		ACEERN
CC(=O)Nc1nc(C)n(C)c1C#N	75568354	572868419	/nfs/dbraw/zinc/86/84/19/572868419.db2.gz	JJBNFNVFEHASNZ-UHFFFAOYSA-N	0	0	178.195	0.559	10	30		ACEERN
Nc1nnc(CCCS)s1	75565656	572868473	/nfs/dbraw/zinc/86/84/73/572868473.db2.gz	RXGULSNJJXTOOS-UHFFFAOYSA-N	0	0	175.282	0.983	10	30		ACEERN
C=C1CC[NH+](CC(=O)[N-]OC)CC1	307050298	572870653	/nfs/dbraw/zinc/87/06/53/572870653.db2.gz	HSUARJRARCCBAB-UHFFFAOYSA-N	0	0	184.239	0.316	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H](O)CCC=O)O1	307966577	572868496	/nfs/dbraw/zinc/86/84/96/572868496.db2.gz	RMKXZTROTCYLQK-IWSPIJDZSA-N	0	0	172.224	0.894	10	30		ACEERN
CC[C@@H](C)N(CCO)C(=O)CC#N	308154709	572868504	/nfs/dbraw/zinc/86/85/04/572868504.db2.gz	SNEVEWXWCPUODC-MRVPVSSYSA-N	0	0	184.239	0.519	10	30		ACEERN
C=C(C)COC(=O)CC(=O)OC	307966115	572868549	/nfs/dbraw/zinc/86/85/49/572868549.db2.gz	BZNKHPRLWUFBOG-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
C=CCOC(=O)[C@@H](C)n1cncn1	308155052	572868680	/nfs/dbraw/zinc/86/86/80/572868680.db2.gz	QRDHMNBWVZOUTF-SSDOTTSWSA-N	0	0	181.195	0.568	10	30		ACEERN
CC[C@@H](C#N)N[C@H](CC)C(N)=O	307966144	572868857	/nfs/dbraw/zinc/86/88/57/572868857.db2.gz	CBIIJGOQGQNSMG-NKWVEPMBSA-N	0	0	169.228	0.142	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@H]1c1ccco1	77266862	572868901	/nfs/dbraw/zinc/86/89/01/572868901.db2.gz	VMIGXZNHQVVIFU-IYSWYEEDSA-N	0	0	178.147	0.953	10	30		ACEERN
CC#C[C@](O)(CC)COC	307021198	572868906	/nfs/dbraw/zinc/86/89/06/572868906.db2.gz	DDFYPTOFYOHLGV-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
N#CCNC[C@@H]1CCC[C@H](CO)C1	308156613	572870663	/nfs/dbraw/zinc/87/06/63/572870663.db2.gz	UOLOLEBDUDKXIO-ZJUUUORDSA-N	0	0	182.267	0.898	10	30		ACEERN
C=CCCN(C)C(=O)NCCO	307966124	572868999	/nfs/dbraw/zinc/86/89/99/572868999.db2.gz	BZZDBPAWSKEIMK-UHFFFAOYSA-N	0	0	172.228	0.196	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@H]1c1ccco1	77266853	572869002	/nfs/dbraw/zinc/86/90/02/572869002.db2.gz	VMIGXZNHQVVIFU-CAHLUQPWSA-N	0	0	178.147	0.953	10	30		ACEERN
CC[C@H](C#N)N[C@@H](CO)C(C)C	86123540	572869009	/nfs/dbraw/zinc/86/90/09/572869009.db2.gz	CJRQIRSNFJOAKE-BDAKNGLRSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](CC)C(N)=O	307966143	572869053	/nfs/dbraw/zinc/86/90/53/572869053.db2.gz	CBIIJGOQGQNSMG-BQBZGAKWSA-N	0	0	169.228	0.142	10	30		ACEERN
CCOC(=O)/C=C1\CO[C@H](C=O)C1	75576454	572869092	/nfs/dbraw/zinc/86/90/92/572869092.db2.gz	PVANAPWWJHFHBZ-NZGHECTNSA-N	0	0	184.191	0.464	10	30		ACEERN
C#CCN(CC)[C@H](C)C(=O)NC	307966423	572869097	/nfs/dbraw/zinc/86/90/97/572869097.db2.gz	CGIDZLGTLJOOPF-MRVPVSSYSA-N	0	0	168.240	0.076	10	30		ACEERN
COC[C@@H]1C[C@H](CCC#N)C(=O)O1	75576217	572869148	/nfs/dbraw/zinc/86/91/48/572869148.db2.gz	CPVRXGXSWCXQHN-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
COC(=O)C1=C(OC)CC[C@@H]1C=O	75576411	572869179	/nfs/dbraw/zinc/86/91/79/572869179.db2.gz	TXQSORVFZBOFMH-ZCFIWIBFSA-N	0	0	184.191	0.669	10	30		ACEERN
CC(=O)[C@@H]1C(=O)OC[C@@H]1CCC=O	75576440	572869187	/nfs/dbraw/zinc/86/91/87/572869187.db2.gz	MYMSBBNDOZVXKA-YUMQZZPRSA-N	0	0	184.191	0.344	10	30		ACEERN
N#CCCN(C1CC1)[C@H]1C[C@@H]1CO	308156868	572869213	/nfs/dbraw/zinc/86/92/13/572869213.db2.gz	BGBBFPXQFJPZIB-SCZZXKLOSA-N	0	0	180.251	0.745	10	30		ACEERN
C#CCN(C)c1c(N)c(C)nn1CC	307081974	572869228	/nfs/dbraw/zinc/86/92/28/572869228.db2.gz	PPLNTLTWKVNQQN-UHFFFAOYSA-N	0	0	192.266	0.863	10	30		ACEERN
CNN=Cc1ccc(C(=O)OC)o1	308155918	572869252	/nfs/dbraw/zinc/86/92/52/572869252.db2.gz	AUJHENBWSMSUNC-UHFFFAOYSA-N	0	0	182.179	0.620	10	30		ACEERN
CCOC(=O)[C@H](C#N)[C@@H]1CCCO1	75576229	572869253	/nfs/dbraw/zinc/86/92/53/572869253.db2.gz	DWGGVABXKIRJFQ-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
COC[C@@H]1C[C@@H](CCC#N)C(=O)O1	75576219	572869263	/nfs/dbraw/zinc/86/92/63/572869263.db2.gz	CPVRXGXSWCXQHN-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
CC#CC1(O)CC[NH+](CC)CC1	307060799	572869379	/nfs/dbraw/zinc/86/93/79/572869379.db2.gz	DVXHQCCAMIZJKD-UHFFFAOYSA-N	0	0	167.252	0.857	10	30		ACEERN
CC[C@H](C#N)N[C@H](CO)C(C)C	86123547	572869423	/nfs/dbraw/zinc/86/94/23/572869423.db2.gz	CJRQIRSNFJOAKE-RKDXNWHRSA-N	0	0	170.256	0.895	10	30		ACEERN
CC(=O)[C@H]1C(=O)OC[C@@H]1CCC=O	75576439	572869493	/nfs/dbraw/zinc/86/94/93/572869493.db2.gz	MYMSBBNDOZVXKA-JGVFFNPUSA-N	0	0	184.191	0.344	10	30		ACEERN
N#CCC(=O)O[C@@H]1CCCC[C@@H]1O	75576215	572869520	/nfs/dbraw/zinc/86/95/20/572869520.db2.gz	BHGWIAQQPJUOHR-JGVFFNPUSA-N	0	0	183.207	0.747	10	30		ACEERN
COC(=O)C[C@H]1C(=O)CC[C@H]1C=O	75576427	572869531	/nfs/dbraw/zinc/86/95/31/572869531.db2.gz	MJFBPUIFPKWHIO-NKWVEPMBSA-N	0	0	184.191	0.344	10	30		ACEERN
C[C@@H](CC(N)=O)N(C)CCC#N	307966584	572869591	/nfs/dbraw/zinc/86/95/91/572869591.db2.gz	RMVLKNSBEFUSSO-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
N#CCC(=O)O[C@@H]1CCCC[C@H]1O	75576213	572871183	/nfs/dbraw/zinc/87/11/83/572871183.db2.gz	BHGWIAQQPJUOHR-HTQZYQBOSA-N	0	0	183.207	0.747	10	30		ACEERN
C#CCCC(=O)NO[C@@H]1CCOC1	308155877	572869698	/nfs/dbraw/zinc/86/96/98/572869698.db2.gz	ATDSABMLXBXQMA-MRVPVSSYSA-N	0	0	183.207	0.237	10	30		ACEERN
COC(=O)C1=C(C#N)C(C)(C)NN1	75570536	572869699	/nfs/dbraw/zinc/86/96/99/572869699.db2.gz	VBAMRIGOWLMIBR-RXMQYKEDSA-N	0	0	181.195	0.037	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@@H]1c1ccco1	77266859	572869700	/nfs/dbraw/zinc/86/97/00/572869700.db2.gz	VMIGXZNHQVVIFU-VDTYLAMSSA-N	0	0	178.147	0.953	10	30		ACEERN
COCC(C)=NN[C@@H]1CCOC1	308156920	572869734	/nfs/dbraw/zinc/86/97/34/572869734.db2.gz	PJVVLXVIYWGBFI-MRVPVSSYSA-N	0	0	172.228	0.387	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H](O)CCC=O)O1	307966576	572869794	/nfs/dbraw/zinc/86/97/94/572869794.db2.gz	RMKXZTROTCYLQK-HRDYMLBCSA-N	0	0	172.224	0.894	10	30		ACEERN
CC#CC[C@H]1O[C@H]1CO	307061624	572869799	/nfs/dbraw/zinc/86/97/99/572869799.db2.gz	LYPDWXZUTJEERT-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C=C[C@H]([NH2+]CCC(C)(C)O)C(=O)[O-]	308156172	572869817	/nfs/dbraw/zinc/86/98/17/572869817.db2.gz	UCLREJIFKUBWLC-ZETCQYMHSA-N	0	0	187.239	0.376	10	30		ACEERN
CCO[C@@H]1CCC(=O)N1CCC#N	75575986	572869826	/nfs/dbraw/zinc/86/98/26/572869826.db2.gz	XYQFLJOGXGHXCZ-SECBINFHSA-N	0	0	182.223	0.885	10	30		ACEERN
C=C(OCC)[C@@H]1CC(C#N)C(=O)O1	75570497	572869849	/nfs/dbraw/zinc/86/98/49/572869849.db2.gz	ULFCXUPIVKFMPR-YUMQZZPRSA-N	0	0	181.191	0.992	10	30		ACEERN
CC[C@H](C#N)N[C@H](CC)C(N)=O	307966287	572869858	/nfs/dbraw/zinc/86/98/58/572869858.db2.gz	CBIIJGOQGQNSMG-RNFRBKRXSA-N	0	0	169.228	0.142	10	30		ACEERN
CCCOc1cnn(CC=O)c1	307966760	572869912	/nfs/dbraw/zinc/86/99/12/572869912.db2.gz	RTWLTJZSGIMYLM-UHFFFAOYSA-N	0	0	168.196	0.871	10	30		ACEERN
C#CCCCn1nccc1C(N)=O	308156851	572869920	/nfs/dbraw/zinc/86/99/20/572869920.db2.gz	BFXPNKOZNDPSHQ-UHFFFAOYSA-N	0	0	177.207	0.395	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H](O)CCC=O)O1	307966578	572869944	/nfs/dbraw/zinc/86/99/44/572869944.db2.gz	RMKXZTROTCYLQK-VGMNWLOBSA-N	0	0	172.224	0.894	10	30		ACEERN
CC(=O)[C@@H]1C(=O)OC[C@H]1CCC=O	75576438	572869949	/nfs/dbraw/zinc/86/99/49/572869949.db2.gz	MYMSBBNDOZVXKA-SFYZADRCSA-N	0	0	184.191	0.344	10	30		ACEERN
N#CCC(=O)O[C@H]1CCCC[C@H]1O	75576212	572869970	/nfs/dbraw/zinc/86/99/70/572869970.db2.gz	BHGWIAQQPJUOHR-SFYZADRCSA-N	0	0	183.207	0.747	10	30		ACEERN
Cn1c(C#N)c(C#N)c(C#N)c1C#N	75570405	572869974	/nfs/dbraw/zinc/86/99/74/572869974.db2.gz	NGNMXPNGJDRZMA-UHFFFAOYSA-N	0	0	181.158	0.512	10	30		ACEERN
COC(=O)C1=C(C#N)NNC1(C)C	75570539	572869988	/nfs/dbraw/zinc/86/99/88/572869988.db2.gz	UTROINWFOFJGJM-LURJTMIESA-N	0	0	181.195	0.037	10	30		ACEERN
COC(=O)C[C@@H]1C(=O)CC[C@@H]1C=O	75576430	572870073	/nfs/dbraw/zinc/87/00/73/572870073.db2.gz	MJFBPUIFPKWHIO-RQJHMYQMSA-N	0	0	184.191	0.344	10	30		ACEERN
C[C@H](CC(N)=O)N(C)CCC#N	307966583	572870075	/nfs/dbraw/zinc/87/00/75/572870075.db2.gz	RMVLKNSBEFUSSO-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
N#CCCN(C1CC1)[C@@H]1C[C@H]1CO	308156869	572870085	/nfs/dbraw/zinc/87/00/85/572870085.db2.gz	BGBBFPXQFJPZIB-WCBMZHEXSA-N	0	0	180.251	0.745	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)COC	307966099	572870116	/nfs/dbraw/zinc/87/01/16/572870116.db2.gz	BYUHSMDVLSPAFT-QMMMGPOBSA-N	0	0	169.224	0.408	10	30		ACEERN
C=C(OCC)[C@H]1CC(C#N)C(=O)O1	75570495	572870150	/nfs/dbraw/zinc/87/01/50/572870150.db2.gz	ULFCXUPIVKFMPR-HTQZYQBOSA-N	0	0	181.191	0.992	10	30		ACEERN
C#CCN1C[C@@H](O)CC(F)(F)C1	307081406	572870195	/nfs/dbraw/zinc/87/01/95/572870195.db2.gz	JHVZYQZIXMHBLZ-ZETCQYMHSA-N	0	0	175.178	0.322	10	30		ACEERN
COC(=O)C1=C(OC)CC[C@H]1C=O	75576410	572870266	/nfs/dbraw/zinc/87/02/66/572870266.db2.gz	TXQSORVFZBOFMH-LURJTMIESA-N	0	0	184.191	0.669	10	30		ACEERN
N#CCC(=O)O[C@@H]1CCCCC1=O	75570469	572870315	/nfs/dbraw/zinc/87/03/15/572870315.db2.gz	YMOMVFHYFQGACD-MRVPVSSYSA-N	0	0	181.191	0.955	10	30		ACEERN
CC[C@H](N[C@@H](C#N)CC)C(N)=O	307966288	572870343	/nfs/dbraw/zinc/87/03/43/572870343.db2.gz	CBIIJGOQGQNSMG-RQJHMYQMSA-N	0	0	169.228	0.142	10	30		ACEERN
O=CCCC(=O)N[C@@H]1CCCOC1	308156926	572870393	/nfs/dbraw/zinc/87/03/93/572870393.db2.gz	BKCMIWRAMHBYGD-MRVPVSSYSA-N	0	0	185.223	0.261	10	30		ACEERN
CCS(=O)(=O)NN=CC1(F)CC1	307966109	572870409	/nfs/dbraw/zinc/87/04/09/572870409.db2.gz	BZGOYKVLVOMJIU-UHFFFAOYSA-N	0	0	194.231	0.414	10	30		ACEERN
COCCC(N)=NOCCCF	307966371	572870421	/nfs/dbraw/zinc/87/04/21/572870421.db2.gz	CEPURTQTEOJEML-UHFFFAOYSA-N	0	0	178.207	0.671	10	30		ACEERN
CCOC(=O)n1cc(CC=O)cn1	75575864	572870442	/nfs/dbraw/zinc/87/04/42/572870442.db2.gz	PJLQVKGAUDAGIO-UHFFFAOYSA-N	0	0	182.179	0.629	10	30		ACEERN
N#CCCN(C1CC1)[C@@H]1C[C@@H]1CO	308156867	572870449	/nfs/dbraw/zinc/87/04/49/572870449.db2.gz	BGBBFPXQFJPZIB-PSASIEDQSA-N	0	0	180.251	0.745	10	30		ACEERN
COC(=O)C1=C(C#N)NNC1(C)C	75570540	572870516	/nfs/dbraw/zinc/87/05/16/572870516.db2.gz	UTROINWFOFJGJM-ZCFIWIBFSA-N	0	0	181.195	0.037	10	30		ACEERN
C=C1CCOC[C@H]1O	196560857	572870518	/nfs/dbraw/zinc/87/05/18/572870518.db2.gz	RWWSYSZLZXITSJ-ZCFIWIBFSA-N	0	0	114.144	0.324	10	30		ACEERN
CCOC(=O)/C=C1\CO[C@@H](C=O)C1	75576453	572870527	/nfs/dbraw/zinc/87/05/27/572870527.db2.gz	PVANAPWWJHFHBZ-RBMBQVQZSA-N	0	0	184.191	0.464	10	30		ACEERN
N#CCC(=O)O[C@H]1CCCC[C@@H]1O	75576214	572870582	/nfs/dbraw/zinc/87/05/82/572870582.db2.gz	BHGWIAQQPJUOHR-YUMQZZPRSA-N	0	0	183.207	0.747	10	30		ACEERN
COC(=O)C[C@H]1C(=O)CC[C@@H]1C=O	75576429	572870593	/nfs/dbraw/zinc/87/05/93/572870593.db2.gz	MJFBPUIFPKWHIO-RNFRBKRXSA-N	0	0	184.191	0.344	10	30		ACEERN
N#Cc1cn2ncc(C#N)c2nc1N	75576401	572870597	/nfs/dbraw/zinc/87/05/97/572870597.db2.gz	YKMIIDPKNOUONT-UHFFFAOYSA-N	0	0	184.162	0.055	10	30		ACEERN
CC#C[C@H](O)c1ccncn1	307031342	572870603	/nfs/dbraw/zinc/87/06/03/572870603.db2.gz	OZLUSXWHCNFGLO-QMMMGPOBSA-N	0	0	148.165	0.533	10	30		ACEERN
CCOC(=O)[C@@H](C#N)[C@@H]1CCCO1	75576228	572870612	/nfs/dbraw/zinc/87/06/12/572870612.db2.gz	DWGGVABXKIRJFQ-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
C#C[C@H](C)[C@@H]1O[C@H](O)[C@H](C)C[C@H]1O	307028145	572870677	/nfs/dbraw/zinc/87/06/77/572870677.db2.gz	DGNIENKZEBMTOR-MBXMOIHESA-N	0	0	184.235	0.360	10	30		ACEERN
C#CCOC(=O)C1(COC)CC1	307966108	572870708	/nfs/dbraw/zinc/87/07/08/572870708.db2.gz	BZGJPACIZLHJIU-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
CC(=O)OC[C@H]1CN(C)C[C@@H]1C#N	75575985	572870716	/nfs/dbraw/zinc/87/07/16/572870716.db2.gz	QMBSGDQVUCYSRD-DTWKUNHWSA-N	0	0	182.223	0.251	10	30		ACEERN
CCOC(=O)[C@H](C#N)[C@H]1CCCO1	75576231	572870765	/nfs/dbraw/zinc/87/07/65/572870765.db2.gz	DWGGVABXKIRJFQ-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
COC(=O)C1=C(C#N)C(C)(C)NN1	75570538	572870821	/nfs/dbraw/zinc/87/08/21/572870821.db2.gz	VBAMRIGOWLMIBR-YFKPBYRVSA-N	0	0	181.195	0.037	10	30		ACEERN
CCO[C@H]1CCC(=O)N1CCC#N	75575987	572870853	/nfs/dbraw/zinc/87/08/53/572870853.db2.gz	XYQFLJOGXGHXCZ-VIFPVBQESA-N	0	0	182.223	0.885	10	30		ACEERN
C=CC(C)(C)CN1C[C@H](O)CC1=O	307029254	572870859	/nfs/dbraw/zinc/87/08/59/572870859.db2.gz	IXSSIWYBRKSUDW-MRVPVSSYSA-N	0	0	183.251	0.792	10	30		ACEERN
COC[C@H]1C[C@@H](CCC#N)C(=O)O1	75576220	572870872	/nfs/dbraw/zinc/87/08/72/572870872.db2.gz	CPVRXGXSWCXQHN-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
N#CCC(=O)O[C@H]1CCCCC1=O	75570471	572870898	/nfs/dbraw/zinc/87/08/98/572870898.db2.gz	YMOMVFHYFQGACD-QMMMGPOBSA-N	0	0	181.191	0.955	10	30		ACEERN
C=CCNC(=S)N1NC(=O)C[C@@H]1C	307099735	572870900	/nfs/dbraw/zinc/87/09/00/572870900.db2.gz	SHNLZEIHAMKPKW-LURJTMIESA-N	0	0	199.279	0.172	10	30		ACEERN
C=C1CCOC[C@@H]1O	196560845	572870949	/nfs/dbraw/zinc/87/09/49/572870949.db2.gz	RWWSYSZLZXITSJ-LURJTMIESA-N	0	0	114.144	0.324	10	30		ACEERN
COC(=O)C[C@@H]1C(=O)CC[C@H]1C=O	75576428	572870968	/nfs/dbraw/zinc/87/09/68/572870968.db2.gz	MJFBPUIFPKWHIO-BQBZGAKWSA-N	0	0	184.191	0.344	10	30		ACEERN
COC[C@H]1C[C@H](CCC#N)C(=O)O1	75576218	572871371	/nfs/dbraw/zinc/87/13/71/572871371.db2.gz	CPVRXGXSWCXQHN-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H](O)CCC=O)O1	307966575	572871088	/nfs/dbraw/zinc/87/10/88/572871088.db2.gz	RMKXZTROTCYLQK-HLTSFMKQSA-N	0	0	172.224	0.894	10	30		ACEERN
Cc1[n-]n(CCC#N)c(=O)c1CC[NH3+]	86109041	572871102	/nfs/dbraw/zinc/87/11/02/572871102.db2.gz	VHGDHRWPMDCOLR-QMMMGPOBSA-N	0	0	194.238	0.083	10	30		ACEERN
CC(=O)OC[C@@H]1CN(C)C[C@@H]1C#N	75575984	572871163	/nfs/dbraw/zinc/87/11/63/572871163.db2.gz	QMBSGDQVUCYSRD-IUCAKERBSA-N	0	0	182.223	0.251	10	30		ACEERN
CC1(C)CO[C@@]2(C)[C@@H](C#N)CON12	75575982	572871221	/nfs/dbraw/zinc/87/12/21/572871221.db2.gz	SIWWTMHIBVSOAQ-CBAPKCEASA-N	0	0	182.223	0.898	10	30		ACEERN
C=C(OCC)[C@@H]1CC(C#N)C(=O)O1	75570494	572871271	/nfs/dbraw/zinc/87/12/71/572871271.db2.gz	ULFCXUPIVKFMPR-SFYZADRCSA-N	0	0	181.191	0.992	10	30		ACEERN
C=C(OCC)[C@H]1CC(C#N)C(=O)O1	75570498	572871279	/nfs/dbraw/zinc/87/12/79/572871279.db2.gz	ULFCXUPIVKFMPR-JGVFFNPUSA-N	0	0	181.191	0.992	10	30		ACEERN
Cc1noc(C)c1CNC/C(N)=N/O	86110267	572871312	/nfs/dbraw/zinc/87/13/12/572871312.db2.gz	HIXOVGXBQYTDPW-UHFFFAOYSA-N	0	0	198.226	0.127	10	30		ACEERN
Cc1nccnc1CN(C)CC=NO	714580917	572871353	/nfs/dbraw/zinc/87/13/53/572871353.db2.gz	ZQCAGNNFMSZOTH-UHFFFAOYSA-N	0	0	194.238	0.677	10	30		ACEERN
COC(=O)C#CCC[C@@H]1CCOC1	307010906	572871438	/nfs/dbraw/zinc/87/14/38/572871438.db2.gz	KMFXUJGWUZEBAI-SECBINFHSA-N	0	0	182.219	0.980	10	30		ACEERN
CC(C)[C@H](O)CNC(=O)CCC=O	308157059	572871627	/nfs/dbraw/zinc/87/16/27/572871627.db2.gz	SBTRBFHKIZHECB-MRVPVSSYSA-N	0	0	187.239	0.099	10	30		ACEERN
C=C1C[C@H](O)[C@@H](OC)[C@H]1OC	307055307	572871581	/nfs/dbraw/zinc/87/15/81/572871581.db2.gz	SPFHUBOHOJZQGG-BIIVOSGPSA-N	0	0	158.197	0.337	10	30		ACEERN
N#CCCN(C1CC1)[C@H]1C[C@H]1CO	308156871	572871594	/nfs/dbraw/zinc/87/15/94/572871594.db2.gz	BGBBFPXQFJPZIB-WPRPVWTQSA-N	0	0	180.251	0.745	10	30		ACEERN
N#CCn1cnc(=O)c2ccccc21	75576829	572871783	/nfs/dbraw/zinc/87/17/83/572871783.db2.gz	MIMOTKHIIDCKPC-UHFFFAOYSA-N	0	0	185.186	0.920	10	30		ACEERN
C#CCON[C@@H]1CCOC[C@H]1C	307099172	572871858	/nfs/dbraw/zinc/87/18/58/572871858.db2.gz	FPRNFHVPVNTOIR-RKDXNWHRSA-N	0	0	169.224	0.566	10	30		ACEERN
COCC(C)=NN[C@H]1CCOC1	308156924	572871910	/nfs/dbraw/zinc/87/19/10/572871910.db2.gz	PJVVLXVIYWGBFI-QMMMGPOBSA-N	0	0	172.228	0.387	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H](O)CC	307967416	572871929	/nfs/dbraw/zinc/87/19/29/572871929.db2.gz	DCANFGDVKIOZQA-YUMQZZPRSA-N	0	0	169.224	0.285	10	30		ACEERN
C#CC[N@@H+](CC(=O)[O-])C[C@H]1CCOC1	86140512	572871932	/nfs/dbraw/zinc/87/19/32/572871932.db2.gz	STSFDTQSBQMLME-SECBINFHSA-N	0	0	197.234	0.043	10	30		ACEERN
C#CCOC(=O)N1CC[C@H](C)[C@@H](O)C1	307034154	572871934	/nfs/dbraw/zinc/87/19/34/572871934.db2.gz	MOHSJVIPAPOZEO-IUCAKERBSA-N	0	0	197.234	0.459	10	30		ACEERN
N#CCNC[C@H]1CCC[C@H](CO)C1	308156611	572871957	/nfs/dbraw/zinc/87/19/57/572871957.db2.gz	UOLOLEBDUDKXIO-UWVGGRQHSA-N	0	0	182.267	0.898	10	30		ACEERN
C=CCNC(=S)N1NC(=O)C[C@H]1C	307099736	572871968	/nfs/dbraw/zinc/87/19/68/572871968.db2.gz	SHNLZEIHAMKPKW-ZCFIWIBFSA-N	0	0	199.279	0.172	10	30		ACEERN
C#CCNCC(=O)OCCCCC	86140614	572871979	/nfs/dbraw/zinc/87/19/79/572871979.db2.gz	DCJZCHZNYUBSJB-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
N#CCn1nnnc1-c1ccccc1	75576835	572871876	/nfs/dbraw/zinc/87/18/76/572871876.db2.gz	ZOLJPPUINZWHMU-UHFFFAOYSA-N	0	0	185.190	0.864	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](O)CC	307967415	572872023	/nfs/dbraw/zinc/87/20/23/572872023.db2.gz	DCANFGDVKIOZQA-SFYZADRCSA-N	0	0	169.224	0.285	10	30		ACEERN
CC#CC(=O)NCC[C@H]1CCOC1	307098606	572872079	/nfs/dbraw/zinc/87/20/79/572872079.db2.gz	QTWDTXVHRBQIBC-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
C=C(C)[C@H](F)CO	222595936	572872113	/nfs/dbraw/zinc/87/21/13/572872113.db2.gz	PYSAUWMSZJHVFA-RXMQYKEDSA-N	0	0	104.124	0.893	10	30		ACEERN
CC(CCO)=NO[C@@H]1CCOC1	307967479	572872093	/nfs/dbraw/zinc/87/20/93/572872093.db2.gz	SQIFLFWBDAZIRW-MRVPVSSYSA-N	0	0	173.212	0.550	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](O)CC	307967414	572872096	/nfs/dbraw/zinc/87/20/96/572872096.db2.gz	DCANFGDVKIOZQA-JGVFFNPUSA-N	0	0	169.224	0.285	10	30		ACEERN
C#CCCC(=O)NO[C@H]1CCOC1	308155879	572872107	/nfs/dbraw/zinc/87/21/07/572872107.db2.gz	ATDSABMLXBXQMA-QMMMGPOBSA-N	0	0	183.207	0.237	10	30		ACEERN
CC(C)[C@@H](O)CNC(=O)CCC=O	308157061	572872154	/nfs/dbraw/zinc/87/21/54/572872154.db2.gz	SBTRBFHKIZHECB-QMMMGPOBSA-N	0	0	187.239	0.099	10	30		ACEERN
C=CCONCC[C@H](C)O	307025444	572872160	/nfs/dbraw/zinc/87/21/60/572872160.db2.gz	XCMWYOXMONHGEK-ZETCQYMHSA-N	0	0	145.202	0.465	10	30		ACEERN
COC[C@H](C#N)NC(=O)C1CC1	307966932	572872189	/nfs/dbraw/zinc/87/21/89/572872189.db2.gz	CRVJYMFUZZFXLH-ZETCQYMHSA-N	0	0	168.196	0.051	10	30		ACEERN
N#CCNC[C@@H]1CCC[C@@H](CO)C1	308156610	572872214	/nfs/dbraw/zinc/87/22/14/572872214.db2.gz	UOLOLEBDUDKXIO-NXEZZACHSA-N	0	0	182.267	0.898	10	30		ACEERN
C=CCO[C@H]1O[C@H](C)[C@H](O)[C@H]2O[C@@H]12	307005607	572872229	/nfs/dbraw/zinc/87/22/29/572872229.db2.gz	KJNZKOSOVTXJHD-WUNNTHRKSA-N	0	0	186.207	0.062	10	30		ACEERN
N#CCNC[C@H]1CCC[C@@H](CO)C1	308156612	572872281	/nfs/dbraw/zinc/87/22/81/572872281.db2.gz	UOLOLEBDUDKXIO-VHSXEESVSA-N	0	0	182.267	0.898	10	30		ACEERN
CCCCC(=O)[C@H](C#N)C(N)=O	307970646	572872316	/nfs/dbraw/zinc/87/23/16/572872316.db2.gz	GUNJVNUMZZWGME-LURJTMIESA-N	0	0	168.196	0.371	10	30		ACEERN
C=C[C@H](C)N1CCS(=O)CC1	307005673	572872328	/nfs/dbraw/zinc/87/23/28/572872328.db2.gz	DSVLPKBFHFHRRH-QMMMGPOBSA-N	0	0	173.281	0.625	10	30		ACEERN
C#CCNCc1nc(CSC)no1	86140464	572872329	/nfs/dbraw/zinc/87/23/29/572872329.db2.gz	MPVSPEGZCUOHDS-UHFFFAOYSA-N	0	0	197.263	0.655	10	30		ACEERN
N#CC[C@@H]1CCN2[C@H](CC#N)CCN12	75579916	572872560	/nfs/dbraw/zinc/87/25/60/572872560.db2.gz	PXYBTNQWZJIOBP-NXEZZACHSA-N	0	0	190.250	0.877	10	30		ACEERN
N#CC[C@@H]1CCN2[C@@H](CC#N)CCN12	75579917	572872564	/nfs/dbraw/zinc/87/25/64/572872564.db2.gz	PXYBTNQWZJIOBP-AOOOYVTPSA-N	0	0	190.250	0.877	10	30		ACEERN
CC(=O)c1cc(C#N)c(=O)n(C)c1C	75579617	572872593	/nfs/dbraw/zinc/87/25/93/572872593.db2.gz	JFLULYQMNRJNFT-UHFFFAOYSA-N	0	0	190.202	0.768	10	30		ACEERN
C#CCNCc1nc(C2CC2)no1	86140451	572872613	/nfs/dbraw/zinc/87/26/13/572872613.db2.gz	BOTSGYKDGKVFTM-UHFFFAOYSA-N	0	0	177.207	0.670	10	30		ACEERN
C#CCNCC(=O)OCCC(C)C	86140591	572872625	/nfs/dbraw/zinc/87/26/25/572872625.db2.gz	QZYNNPZCMHSEAI-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
N#CC[C@@H]1CCN2CC[C@@H](CC#N)N12	75579914	572872629	/nfs/dbraw/zinc/87/26/29/572872629.db2.gz	YDTKSQWOTGNXJP-NXEZZACHSA-N	0	0	190.250	0.877	10	30		ACEERN
C#CCNCC(=O)OCC(C)C	86140586	572872667	/nfs/dbraw/zinc/87/26/67/572872667.db2.gz	XJWJWISIPBPHQM-UHFFFAOYSA-N	0	0	169.224	0.408	10	30		ACEERN
N#Cc1c(O)cc(=O)n2c1CCCC2	75579629	572872753	/nfs/dbraw/zinc/87/27/53/572872753.db2.gz	DNIAOFFELIMJSV-UHFFFAOYSA-N	0	0	190.202	0.762	10	30		ACEERN
C=C(C)[C@H]1CC(=O)O[C@H](O)C1	307006250	572872763	/nfs/dbraw/zinc/87/27/63/572872763.db2.gz	FIVHKJLLEPVMNI-RQJHMYQMSA-N	0	0	156.181	0.834	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@H]1[C@H](O)C(C)C	308161401	572872778	/nfs/dbraw/zinc/87/27/78/572872778.db2.gz	MBCAEBHASOUQFX-GJMOJQLCSA-N	0	0	188.223	0.334	10	30		ACEERN
CC#CCCCOC(=O)[C@H](C)O	307967561	572872809	/nfs/dbraw/zinc/87/28/09/572872809.db2.gz	SUTYWEHWUOSBCY-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
C=C[C@@H](C)N(C)Cc1nc[nH]n1	307970688	572872837	/nfs/dbraw/zinc/87/28/37/572872837.db2.gz	XBZAQMWAKJVEPP-SSDOTTSWSA-N	0	0	166.228	0.811	10	30		ACEERN
C#CC[N@@H+](CCCOC)CC(=O)[O-]	86140802	572872875	/nfs/dbraw/zinc/87/28/75/572872875.db2.gz	RFUWZBNMMGDYOQ-UHFFFAOYSA-N	0	0	185.223	0.043	10	30		ACEERN
C=CC[C@H]1C=C[C@H](O)[C@@H](CO)O1	307037985	572872877	/nfs/dbraw/zinc/87/28/77/572872877.db2.gz	PEAYPDCOVFUQMY-XHNCKOQMSA-N	0	0	170.208	0.239	10	30		ACEERN
C=C(C)CN(CC)CC(N)=NO	307967386	572872961	/nfs/dbraw/zinc/87/29/61/572872961.db2.gz	DAKZFPBFHGBNAE-UHFFFAOYSA-N	0	0	171.244	0.631	10	30		ACEERN
C=C[C@H](C)N(C)Cc1nc[nH]n1	307970689	572873098	/nfs/dbraw/zinc/87/30/98/572873098.db2.gz	XBZAQMWAKJVEPP-ZETCQYMHSA-N	0	0	166.228	0.811	10	30		ACEERN
C#CCNCc1nc([C@@H]2C[C@@H]2C)no1	86140500	572873146	/nfs/dbraw/zinc/87/31/46/572873146.db2.gz	BVBWFAJKIPBZKD-JGVFFNPUSA-N	0	0	191.234	0.916	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](O)CC	307967413	572873203	/nfs/dbraw/zinc/87/32/03/572873203.db2.gz	DCANFGDVKIOZQA-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C[C@H](CO)[C@@H]1CC[C@H](O)C1	307008680	572873223	/nfs/dbraw/zinc/87/32/23/572873223.db2.gz	HJDXPPSOJNKYIT-HLTSFMKQSA-N	0	0	156.225	0.942	10	30		ACEERN
C#CCNCc1nc([C@@H]2C[C@H]2C)no1	86140499	572873244	/nfs/dbraw/zinc/87/32/44/572873244.db2.gz	BVBWFAJKIPBZKD-HTQZYQBOSA-N	0	0	191.234	0.916	10	30		ACEERN
C#CCON[C@H]1CCOC[C@@H]1C	307099171	572873301	/nfs/dbraw/zinc/87/33/01/572873301.db2.gz	FPRNFHVPVNTOIR-IUCAKERBSA-N	0	0	169.224	0.566	10	30		ACEERN
C#CC[N@@H+](CCC1CC1)CC(=O)[O-]	86140688	572873379	/nfs/dbraw/zinc/87/33/79/572873379.db2.gz	JREHOYBDHJPRHI-UHFFFAOYSA-N	0	0	181.235	0.806	10	30		ACEERN
C#CCOC(=O)N1CC[C@@H](C)[C@@H](O)C1	307034152	572873388	/nfs/dbraw/zinc/87/33/88/572873388.db2.gz	MOHSJVIPAPOZEO-BDAKNGLRSA-N	0	0	197.234	0.459	10	30		ACEERN
CCCN(CC(N)=O)[C@@H](C)C#N	307967534	572873426	/nfs/dbraw/zinc/87/34/26/572873426.db2.gz	STPFKXSCBVKEBM-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
N#C[C@@H]1CON2CCC[C@@H]12	75526121	572873493	/nfs/dbraw/zinc/87/34/93/572873493.db2.gz	BMBYMAGXPXDVQY-RQJHMYQMSA-N	0	0	138.170	0.536	10	30		ACEERN
CCCN(CC(N)=O)[C@H](C)C#N	307967532	572873528	/nfs/dbraw/zinc/87/35/28/572873528.db2.gz	STPFKXSCBVKEBM-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
C[C@@H]1OCCN1CCC#N	75527791	572874283	/nfs/dbraw/zinc/87/42/83/572874283.db2.gz	FYZUMHBCLVYYLV-ZETCQYMHSA-N	0	0	140.186	0.578	10	30		ACEERN
CN1NCC[C@@H]1CC#N	75521622	572873568	/nfs/dbraw/zinc/87/35/68/572873568.db2.gz	UAVPVPONLNVMRQ-LURJTMIESA-N	0	0	125.175	0.109	10	30		ACEERN
C#CCCSc1nnnn1CC	307966936	572873574	/nfs/dbraw/zinc/87/35/74/572873574.db2.gz	CRYCDBBMORRSOY-UHFFFAOYSA-N	0	0	182.252	0.808	10	30		ACEERN
C=C(C[N@H+]1C[C@H](O)C[C@@H]1C)C(=O)[O-]	307099174	572873601	/nfs/dbraw/zinc/87/36/01/572873601.db2.gz	FPRUFGGFGRDFDI-JGVFFNPUSA-N	0	0	185.223	0.082	10	30		ACEERN
C#CCNCc1nc(COCC)no1	86140502	572873642	/nfs/dbraw/zinc/87/36/42/572873642.db2.gz	FYCQOHMUJAEMGN-UHFFFAOYSA-N	0	0	195.222	0.329	10	30		ACEERN
CN1NCC[C@H]1CC#N	75521618	572873676	/nfs/dbraw/zinc/87/36/76/572873676.db2.gz	UAVPVPONLNVMRQ-ZCFIWIBFSA-N	0	0	125.175	0.109	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCCOC	308155516	572873728	/nfs/dbraw/zinc/87/37/28/572873728.db2.gz	OQSIZKJZNCADHA-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCONC(=S)NCCCC	307966929	572873742	/nfs/dbraw/zinc/87/37/42/572873742.db2.gz	CRPKKLJEYNXCSP-UHFFFAOYSA-N	0	0	186.280	0.815	10	30		ACEERN
Cc1nc(C#N)c(-c2cc[nH]n2)[nH]1	77596038	572873747	/nfs/dbraw/zinc/87/37/47/572873747.db2.gz	QCWGNSJVYXXEPK-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
CC[C@@H]1C[C@H](C#N)C(=O)O1	75526738	572873750	/nfs/dbraw/zinc/87/37/50/572873750.db2.gz	MGRNBZAPVJDUET-PHDIDXHHSA-N	0	0	139.154	0.852	10	30		ACEERN
O=C[C@H]1C=CC(=O)CC1	75520945	572873760	/nfs/dbraw/zinc/87/37/60/572873760.db2.gz	DLIFLTJWPGHCGQ-LURJTMIESA-N	0	0	124.139	0.721	10	30		ACEERN
CCCCC(=O)[C@@H](C#N)C(N)=O	307970647	572873764	/nfs/dbraw/zinc/87/37/64/572873764.db2.gz	GUNJVNUMZZWGME-ZCFIWIBFSA-N	0	0	168.196	0.371	10	30		ACEERN
C=C(C)CC(CO)CO	196568988	572873771	/nfs/dbraw/zinc/87/37/71/572873771.db2.gz	LSRWBNVBEAVXME-UHFFFAOYSA-N	0	0	130.187	0.553	10	30		ACEERN
N#C[C@H]1CON2CCC[C@H]12	75526124	572873818	/nfs/dbraw/zinc/87/38/18/572873818.db2.gz	BMBYMAGXPXDVQY-NKWVEPMBSA-N	0	0	138.170	0.536	10	30		ACEERN
O=C(CS)NCCOCC1CC1	236607375	572874253	/nfs/dbraw/zinc/87/42/53/572874253.db2.gz	GSIQYCZBWDJDFW-UHFFFAOYSA-N	0	0	189.280	0.459	10	30		ACEERN
CC(C)[C@]1(C#N)COC=N1	75526109	572873838	/nfs/dbraw/zinc/87/38/38/572873838.db2.gz	KKZNZTABTUHLJO-ZETCQYMHSA-N	0	0	138.170	0.963	10	30		ACEERN
N#CCCCOC(=O)CCCCO	308155802	572873869	/nfs/dbraw/zinc/87/38/69/572873869.db2.gz	APICVIDISOWBDO-UHFFFAOYSA-N	0	0	185.223	0.996	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](O)C[C@@H](C)C1	307092046	572873870	/nfs/dbraw/zinc/87/38/70/572873870.db2.gz	RNWRJLYPMZJSKL-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@H]1[C@H](C)C(=O)O[C@@H]1C	307041689	572873876	/nfs/dbraw/zinc/87/38/76/572873876.db2.gz	PPIVDUXQFCZCLI-XVMARJQXSA-N	0	0	138.166	0.817	10	30		ACEERN
CC#CC(=O)NCC[C@@H]1CCCO1	307007741	572873882	/nfs/dbraw/zinc/87/38/82/572873882.db2.gz	GXQZNURRYPFBQJ-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
C[C@@H]1C(C#N)=NNC1(C)C	75525723	572873903	/nfs/dbraw/zinc/87/39/03/572873903.db2.gz	UXRGPUPDMNYLMP-RXMQYKEDSA-N	0	0	137.186	0.884	10	30		ACEERN
CC1(C)OC=N[C@@H]1C#N	75521063	572873911	/nfs/dbraw/zinc/87/39/11/572873911.db2.gz	DDLZQCCWYJNLNC-RXMQYKEDSA-N	0	0	124.143	0.716	10	30		ACEERN
C=CCOCCNOCC	307065900	572873914	/nfs/dbraw/zinc/87/39/14/572873914.db2.gz	JDDJGWMGFQCYJF-UHFFFAOYSA-N	0	0	145.202	0.730	10	30		ACEERN
C#CCNCc1nc([C@H]2C[C@@H]2C)no1	86140498	572873937	/nfs/dbraw/zinc/87/39/37/572873937.db2.gz	BVBWFAJKIPBZKD-YUMQZZPRSA-N	0	0	191.234	0.916	10	30		ACEERN
C=CC[C@H]1OCC[C@@H]1[C@@H]([NH3+])C(=O)[O-]	238614314	572873969	/nfs/dbraw/zinc/87/39/69/572873969.db2.gz	MNZCINYTXBTEMF-XLPZGREQSA-N	0	0	185.223	0.380	10	30		ACEERN
COCC(C)=NNC[C@H](C)CO	308161539	572873970	/nfs/dbraw/zinc/87/39/70/572873970.db2.gz	RQVMACQGTYWTRT-ZETCQYMHSA-N	0	0	174.244	0.227	10	30		ACEERN
C[C@H]1C(C#N)=NNC1(C)C	75525727	572873986	/nfs/dbraw/zinc/87/39/86/572873986.db2.gz	UXRGPUPDMNYLMP-YFKPBYRVSA-N	0	0	137.186	0.884	10	30		ACEERN
N#C[C@@H]1CON2CCC[C@H]12	75526117	572873990	/nfs/dbraw/zinc/87/39/90/572873990.db2.gz	BMBYMAGXPXDVQY-RNFRBKRXSA-N	0	0	138.170	0.536	10	30		ACEERN
CON=Cc1nccnc1OC	307967374	572874001	/nfs/dbraw/zinc/87/40/01/572874001.db2.gz	CZERBHFZKNNWEG-UHFFFAOYSA-N	0	0	167.168	0.466	10	30		ACEERN
CC[C@H]1C[C@H](C#N)C(=O)O1	75526746	572874044	/nfs/dbraw/zinc/87/40/44/572874044.db2.gz	MGRNBZAPVJDUET-RITPCOANSA-N	0	0	139.154	0.852	10	30		ACEERN
OCC#Cc1ccnc2cccnc12	307059299	572874047	/nfs/dbraw/zinc/87/40/47/572874047.db2.gz	BZQWLQGEGAZHAM-UHFFFAOYSA-N	0	0	184.198	0.974	10	30		ACEERN
C#CC[C@H](C)NC(=O)COC(F)F	308155775	572874085	/nfs/dbraw/zinc/87/40/85/572874085.db2.gz	RDKGPGXVBVAPBG-LURJTMIESA-N	0	0	191.177	0.754	10	30		ACEERN
C#CC[N@H+](CC(=O)[O-])[C@@H](CC)COC	86156504	572874210	/nfs/dbraw/zinc/87/42/10/572874210.db2.gz	VPOCYIHLZNJDOU-VIFPVBQESA-N	0	0	199.250	0.431	10	30		ACEERN
C#CCNCC(=O)OC1CCC1	86140629	572874935	/nfs/dbraw/zinc/87/49/35/572874935.db2.gz	QUFHEORYKWHICN-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCNCc1nc([C@H]2C[C@H]2C)no1	86140497	572874219	/nfs/dbraw/zinc/87/42/19/572874219.db2.gz	BVBWFAJKIPBZKD-SFYZADRCSA-N	0	0	191.234	0.916	10	30		ACEERN
C=C1COC(=O)[C@]1(C)C#N	75525438	572874242	/nfs/dbraw/zinc/87/42/42/572874242.db2.gz	FZSYYVZOEAPMEM-SSDOTTSWSA-N	0	0	137.138	0.629	10	30		ACEERN
C#CC[N@@H+](CCCCCO)CC(=O)[O-]	86140537	572874271	/nfs/dbraw/zinc/87/42/71/572874271.db2.gz	HTGFOHBOJHOEBR-UHFFFAOYSA-N	0	0	199.250	0.169	10	30		ACEERN
C#CCNCC(=O)OCC1CC1	86140554	572874301	/nfs/dbraw/zinc/87/43/01/572874301.db2.gz	OUQILSBAHXHGKF-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
CC[C@H]1C[C@@H](C#N)C(=O)O1	75526757	572874303	/nfs/dbraw/zinc/87/43/03/572874303.db2.gz	MGRNBZAPVJDUET-WDSKDSINSA-N	0	0	139.154	0.852	10	30		ACEERN
C[C@H]1CC(=O)C=C[C@@H]1C=O	75525946	572874309	/nfs/dbraw/zinc/87/43/09/572874309.db2.gz	UHWXFULFMWFISU-NKWVEPMBSA-N	0	0	138.166	0.967	10	30		ACEERN
C#CCNCC(=O)OCCC	86140541	572874372	/nfs/dbraw/zinc/87/43/72/572874372.db2.gz	VQTMRUVEQWJEFI-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
N#C[C@H]1C=CCC[C@@H]1O	75520631	572874397	/nfs/dbraw/zinc/87/43/97/572874397.db2.gz	RCJMIUUKAKEDNM-RQJHMYQMSA-N	0	0	123.155	0.837	10	30		ACEERN
C=CC[C@H](C#N)C(=O)OC	75526825	572874409	/nfs/dbraw/zinc/87/44/09/572874409.db2.gz	RYFOZQJABPSNJC-ZCFIWIBFSA-N	0	0	139.154	0.875	10	30		ACEERN
CC(C)[C@@]1(C#N)COC=N1	75526114	572874447	/nfs/dbraw/zinc/87/44/47/572874447.db2.gz	KKZNZTABTUHLJO-SSDOTTSWSA-N	0	0	138.170	0.963	10	30		ACEERN
C#CC[N@@H+](CCCOCC)CC(=O)[O-]	86140525	572874465	/nfs/dbraw/zinc/87/44/65/572874465.db2.gz	BESOEAYBIRRPAF-UHFFFAOYSA-N	0	0	199.250	0.433	10	30		ACEERN
C#CCNCC(=O)O[C@H](C)CC	86140544	572874477	/nfs/dbraw/zinc/87/44/77/572874477.db2.gz	VYVAITGRBHSQSF-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
Cc1nc(C#N)c(-c2cn[nH]c2)[nH]1	77595887	572874491	/nfs/dbraw/zinc/87/44/91/572874491.db2.gz	FCHOSCJUFOLVEA-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
N#C[C@H]1C[C@@H]2C[C@H]1C[C@@H]2O	196566214	572874523	/nfs/dbraw/zinc/87/45/23/572874523.db2.gz	HMAONUPIZJLKSZ-HSNKUXOKSA-N	0	0	137.182	0.917	10	30		ACEERN
C#CCC[C@@H](O)CNc1ncns1	308155373	572874548	/nfs/dbraw/zinc/87/45/48/572874548.db2.gz	AJGHDRSJJLZQJW-SSDOTTSWSA-N	0	0	197.263	0.724	10	30		ACEERN
C=C[C@@H](COCCO)OCOC	118662238	572874562	/nfs/dbraw/zinc/87/45/62/572874562.db2.gz	BRUBDVSNNMBMIS-QMMMGPOBSA-N	0	0	176.212	0.170	10	30		ACEERN
CN1[C@H](C#N)CC[C@@H]1C#N	75524912	572874619	/nfs/dbraw/zinc/87/46/19/572874619.db2.gz	IPVKSBAXKWKPFB-KNVOCYPGSA-N	0	0	135.170	0.496	10	30		ACEERN
CN1CC[C@@H](CC#N)N1	75521637	572874625	/nfs/dbraw/zinc/87/46/25/572874625.db2.gz	VOPPTLYTPAQZDV-ZCFIWIBFSA-N	0	0	125.175	0.109	10	30		ACEERN
C=C[C@H](COCCO)OCOC	118662200	572874735	/nfs/dbraw/zinc/87/47/35/572874735.db2.gz	BRUBDVSNNMBMIS-MRVPVSSYSA-N	0	0	176.212	0.170	10	30		ACEERN
C#CCNCC(=O)O[C@@H](C)CC	86140545	572874736	/nfs/dbraw/zinc/87/47/36/572874736.db2.gz	VYVAITGRBHSQSF-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CC[N@@H+](CCCC)CC(=O)[O-]	86140627	572874748	/nfs/dbraw/zinc/87/47/48/572874748.db2.gz	KFOJDOKBLOEVCV-UHFFFAOYSA-N	0	0	169.224	0.806	10	30		ACEERN
C#CC[N@@H+](CCC=C)CC(=O)[O-]	86140720	572874800	/nfs/dbraw/zinc/87/48/00/572874800.db2.gz	FAVJXOKDYWPHNX-UHFFFAOYSA-N	0	0	167.208	0.582	10	30		ACEERN
Cc1nc(C#N)c(-c2cnn(C)c2)[nH]1	77595904	572874842	/nfs/dbraw/zinc/87/48/42/572874842.db2.gz	PHWAWWGMVMESMT-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
CC[C@]1(C#N)CCOC1=O	75526716	572874859	/nfs/dbraw/zinc/87/48/59/572874859.db2.gz	MYIOEKYKRWMBIC-SSDOTTSWSA-N	0	0	139.154	0.853	10	30		ACEERN
CN1CC[C@H](CC#N)N1	75521632	572874871	/nfs/dbraw/zinc/87/48/71/572874871.db2.gz	VOPPTLYTPAQZDV-LURJTMIESA-N	0	0	125.175	0.109	10	30		ACEERN
N#CCOc1cn[nH]c1	168095070	572874877	/nfs/dbraw/zinc/87/48/77/572874877.db2.gz	BSOOEXJUWBPTKK-UHFFFAOYSA-N	0	0	123.115	0.312	10	30		ACEERN
C#C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C=C	307039965	572874924	/nfs/dbraw/zinc/87/49/24/572874924.db2.gz	HRAPUWBSTARDGW-DJLDLDEBSA-N	0	0	182.219	0.687	10	30		ACEERN
C#CCC[C@H](O)CNc1ncns1	308155375	572874968	/nfs/dbraw/zinc/87/49/68/572874968.db2.gz	AJGHDRSJJLZQJW-ZETCQYMHSA-N	0	0	197.263	0.724	10	30		ACEERN
C#CCNCC(=O)OCCOCCC	86140638	572874989	/nfs/dbraw/zinc/87/49/89/572874989.db2.gz	IXKGOTBKPATGGF-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
C#CC[C@H](O)c1ccc(C)nn1	307025399	572874991	/nfs/dbraw/zinc/87/49/91/572874991.db2.gz	HFBSGGZDMAWFEK-VIFPVBQESA-N	0	0	162.192	0.842	10	30		ACEERN
N#C[C@@H]1C=CCC[C@H]1O	75520626	572875000	/nfs/dbraw/zinc/87/50/00/572875000.db2.gz	RCJMIUUKAKEDNM-NKWVEPMBSA-N	0	0	123.155	0.837	10	30		ACEERN
C=C1COC(=O)[C@@]1(C)C#N	75525434	572875132	/nfs/dbraw/zinc/87/51/32/572875132.db2.gz	FZSYYVZOEAPMEM-ZETCQYMHSA-N	0	0	137.138	0.629	10	30		ACEERN
C=C[C@@H](C)NC(=O)N[C@@H](C)CO	308155578	572875163	/nfs/dbraw/zinc/87/51/63/572875163.db2.gz	OREYFNISPIHBKZ-RQJHMYQMSA-N	0	0	172.228	0.241	10	30		ACEERN
CC[C@@H]1C[C@@H](C#N)C(=O)O1	75526752	572875170	/nfs/dbraw/zinc/87/51/70/572875170.db2.gz	MGRNBZAPVJDUET-NTSWFWBYSA-N	0	0	139.154	0.852	10	30		ACEERN
CN1OCCC[C@@H]1C#N	75522132	572875209	/nfs/dbraw/zinc/87/52/09/572875209.db2.gz	RRNMUYCIOPAKFJ-ZCFIWIBFSA-N	0	0	126.159	0.536	10	30		ACEERN
CC1(C)CC(C#N)=NN1	75520707	572875262	/nfs/dbraw/zinc/87/52/62/572875262.db2.gz	VYASUZPLDKLKEB-UHFFFAOYSA-N	0	0	123.159	0.638	10	30		ACEERN
COC(=O)/C=C/CC#N	75521344	572875267	/nfs/dbraw/zinc/87/52/67/572875267.db2.gz	CNOSXWRCTSLFKU-DUXPYHPUSA-N	0	0	125.127	0.629	10	30		ACEERN
C#CC[N@H+](CC(=O)[O-])[C@H](CC)COC	86156505	572875269	/nfs/dbraw/zinc/87/52/69/572875269.db2.gz	VPOCYIHLZNJDOU-SECBINFHSA-N	0	0	199.250	0.431	10	30		ACEERN
C=C(C)[C@@]1(O)CCOC[C@@H]1OC	307080309	572875282	/nfs/dbraw/zinc/87/52/82/572875282.db2.gz	RUSKAARMDIODDW-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
N#C[C@H]1C=CCC[C@H]1O	75520634	572875323	/nfs/dbraw/zinc/87/53/23/572875323.db2.gz	RCJMIUUKAKEDNM-RNFRBKRXSA-N	0	0	123.155	0.837	10	30		ACEERN
C#CCNCC(=O)OCCOC(C)C	86140595	572875377	/nfs/dbraw/zinc/87/53/77/572875377.db2.gz	DFWOLLYKTZOYLT-UHFFFAOYSA-N	0	0	199.250	0.177	10	30		ACEERN
C=C1[C@@H](O)CC=C[C@@]1(C)CO	307088649	572875413	/nfs/dbraw/zinc/87/54/13/572875413.db2.gz	TZSUAQUNPRSEIH-IUCAKERBSA-N	0	0	154.209	0.862	10	30		ACEERN
C=CC[C@@H](C#N)C(=O)OC	75526818	572875384	/nfs/dbraw/zinc/87/53/84/572875384.db2.gz	RYFOZQJABPSNJC-LURJTMIESA-N	0	0	139.154	0.875	10	30		ACEERN
C#CCNCC(=O)OCC1CCCC1	86140665	572875473	/nfs/dbraw/zinc/87/54/73/572875473.db2.gz	NSYGUPYFCJEABK-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCNCC(=O)OC1CCCC1	86140565	572875512	/nfs/dbraw/zinc/87/55/12/572875512.db2.gz	KVWWWFHGDSIMFF-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
CN1[C@H](C#N)CC[C@H]1C#N	75524918	572875530	/nfs/dbraw/zinc/87/55/30/572875530.db2.gz	IPVKSBAXKWKPFB-BQBZGAKWSA-N	0	0	135.170	0.496	10	30		ACEERN
C#CC[N@@H+](CC(=O)[O-])C[C@@H]1CCOC1	86140511	572875544	/nfs/dbraw/zinc/87/55/44/572875544.db2.gz	STSFDTQSBQMLME-VIFPVBQESA-N	0	0	197.234	0.043	10	30		ACEERN
C#CCNCc1nncn1CC	86156646	572875960	/nfs/dbraw/zinc/87/59/60/572875960.db2.gz	XSFCEONACLKKHV-UHFFFAOYSA-N	0	0	164.212	0.021	10	30		ACEERN
C#CC[N@@H+](CC(=O)[O-])CC1CCC1	86140739	572875556	/nfs/dbraw/zinc/87/55/56/572875556.db2.gz	IPSOVSDKKMCIFM-UHFFFAOYSA-N	0	0	181.235	0.806	10	30		ACEERN
CC[C@@]1(C#N)CCOC1=O	75526720	572875610	/nfs/dbraw/zinc/87/56/10/572875610.db2.gz	MYIOEKYKRWMBIC-ZETCQYMHSA-N	0	0	139.154	0.853	10	30		ACEERN
C#C[C@H](C)[C@@H]1O[C@H](O)[C@@H](C)C[C@H]1O	307028144	572875963	/nfs/dbraw/zinc/87/59/63/572875963.db2.gz	DGNIENKZEBMTOR-CIQUZCHMSA-N	0	0	184.235	0.360	10	30		ACEERN
CC(C)(CO)CNC(=O)CCC=O	308157135	572875584	/nfs/dbraw/zinc/87/55/84/572875584.db2.gz	SEGJLFRRNAKTJL-UHFFFAOYSA-N	0	0	187.239	0.100	10	30		ACEERN
CN1OCCC[C@H]1C#N	75522111	572875594	/nfs/dbraw/zinc/87/55/94/572875594.db2.gz	RRNMUYCIOPAKFJ-LURJTMIESA-N	0	0	126.159	0.536	10	30		ACEERN
C#CC[C@@H](C)NC(=O)COC(F)F	308155776	572875596	/nfs/dbraw/zinc/87/55/96/572875596.db2.gz	RDKGPGXVBVAPBG-ZCFIWIBFSA-N	0	0	191.177	0.754	10	30		ACEERN
C#CCNCc1nnc(C)n1C(C)C	86156643	572875967	/nfs/dbraw/zinc/87/59/67/572875967.db2.gz	BICVDHPUAQZNSD-UHFFFAOYSA-N	0	0	192.266	0.890	10	30		ACEERN
C[C@H]1OCCN1CCC#N	75527785	572875722	/nfs/dbraw/zinc/87/57/22/572875722.db2.gz	FYZUMHBCLVYYLV-SSDOTTSWSA-N	0	0	140.186	0.578	10	30		ACEERN
CN1[C@@H](C#N)CC[C@@H]1C#N	75524915	572875971	/nfs/dbraw/zinc/87/59/71/572875971.db2.gz	IPVKSBAXKWKPFB-RNFRBKRXSA-N	0	0	135.170	0.496	10	30		ACEERN
COCC(C)=NNC[C@@H](C)CO	308161538	572875767	/nfs/dbraw/zinc/87/57/67/572875767.db2.gz	RQVMACQGTYWTRT-SSDOTTSWSA-N	0	0	174.244	0.227	10	30		ACEERN
N#C[C@@H]1C=CCC[C@@H]1O	75520623	572875814	/nfs/dbraw/zinc/87/58/14/572875814.db2.gz	RCJMIUUKAKEDNM-BQBZGAKWSA-N	0	0	123.155	0.837	10	30		ACEERN
O=C[C@@H]1C=CC(=O)CC1	75520949	572875848	/nfs/dbraw/zinc/87/58/48/572875848.db2.gz	DLIFLTJWPGHCGQ-ZCFIWIBFSA-N	0	0	124.139	0.721	10	30		ACEERN
N#C[C@H]1CON2CCC[C@@H]12	75526133	572876091	/nfs/dbraw/zinc/87/60/91/572876091.db2.gz	BMBYMAGXPXDVQY-BQBZGAKWSA-N	0	0	138.170	0.536	10	30		ACEERN
C#CCN1CC(=O)N(CCCC)C1=O	86156630	572876188	/nfs/dbraw/zinc/87/61/88/572876188.db2.gz	SHBSTZIKIXFZPA-UHFFFAOYSA-N	0	0	194.234	0.684	10	30		ACEERN
C[C@@H]1CC(=O)C=C[C@@H]1C=O	75525943	572876203	/nfs/dbraw/zinc/87/62/03/572876203.db2.gz	UHWXFULFMWFISU-RNFRBKRXSA-N	0	0	138.166	0.967	10	30		ACEERN
CC1(C)OC=N[C@H]1C#N	75521053	572876260	/nfs/dbraw/zinc/87/62/60/572876260.db2.gz	DDLZQCCWYJNLNC-YFKPBYRVSA-N	0	0	124.143	0.716	10	30		ACEERN
N#C[C@@H]1CCCOC1=O	75521358	572876300	/nfs/dbraw/zinc/87/63/00/572876300.db2.gz	ARDZNHQQPFZZMS-YFKPBYRVSA-N	0	0	125.127	0.463	10	30		ACEERN
C#CCNCc1nnc(CC)[nH]1	86156634	572876304	/nfs/dbraw/zinc/87/63/04/572876304.db2.gz	XLHVEERDJLVOJG-UHFFFAOYSA-N	0	0	164.212	0.090	10	30		ACEERN
C#CC[N@@H+](CC(=O)[O-])[C@@H]1CCSC1	86156539	572876395	/nfs/dbraw/zinc/87/63/95/572876395.db2.gz	RSKCFMLTHRROAV-MRVPVSSYSA-N	0	0	199.275	0.512	10	30		ACEERN
C#CCNCc1nnc(C2CC2)[nH]1	86156638	572876380	/nfs/dbraw/zinc/87/63/80/572876380.db2.gz	LGDZCUBZEALDMH-UHFFFAOYSA-N	0	0	176.223	0.405	10	30		ACEERN
C#CCNCc1nnc(C)n1CCC	86156642	572876454	/nfs/dbraw/zinc/87/64/54/572876454.db2.gz	AMSCQDNQDZBQPZ-UHFFFAOYSA-N	0	0	192.266	0.719	10	30		ACEERN
C#CCNCc1nncn1CCC	86156647	572876478	/nfs/dbraw/zinc/87/64/78/572876478.db2.gz	KJZVUNADMUBXLL-UHFFFAOYSA-N	0	0	178.239	0.411	10	30		ACEERN
C#CCNCc1nnc(C(C)C)[nH]1	86156636	572876543	/nfs/dbraw/zinc/87/65/43/572876543.db2.gz	OHNBNCSFNIDTAA-UHFFFAOYSA-N	0	0	178.239	0.651	10	30		ACEERN
C#CCNCc1nncn1CC(C)C	86156652	572876600	/nfs/dbraw/zinc/87/66/00/572876600.db2.gz	RUNISJCKMKQCFT-UHFFFAOYSA-N	0	0	192.266	0.657	10	30		ACEERN
C#CCNCc1nncn1C1CC1	86156649	572876614	/nfs/dbraw/zinc/87/66/14/572876614.db2.gz	FGZRPQIGBBHRLP-UHFFFAOYSA-N	0	0	176.223	0.336	10	30		ACEERN
COC(=O)[C@H]1C=CC[C@@H]1C=O	75540708	572876637	/nfs/dbraw/zinc/87/66/37/572876637.db2.gz	MXPUPNKABSHEAG-RQJHMYQMSA-N	0	0	154.165	0.551	10	30		ACEERN
CC(=O)N[C@H](C#N)CCOC(C)C	308158010	572876646	/nfs/dbraw/zinc/87/66/46/572876646.db2.gz	SQSOZHHNTAKCKL-VIFPVBQESA-N	0	0	184.239	0.830	10	30		ACEERN
C#CCNCc1nncn1C(C)C	86156648	572876679	/nfs/dbraw/zinc/87/66/79/572876679.db2.gz	ILLHERUBVNEYCE-UHFFFAOYSA-N	0	0	178.239	0.582	10	30		ACEERN
C#CCNCc1nnc(CCC)[nH]1	86156637	572876686	/nfs/dbraw/zinc/87/66/86/572876686.db2.gz	DCSLVYOJUQSPNJ-UHFFFAOYSA-N	0	0	178.239	0.480	10	30		ACEERN
C#CC[N@@H+](CC(=O)[O-])[C@H]1CCSC1	86156540	572876739	/nfs/dbraw/zinc/87/67/39/572876739.db2.gz	RSKCFMLTHRROAV-QMMMGPOBSA-N	0	0	199.275	0.512	10	30		ACEERN
N#CCC1=CC[S@@](=O)C1	75528149	572876807	/nfs/dbraw/zinc/87/68/07/572876807.db2.gz	RLEDWSOVDGVJKV-VIFPVBQESA-N	0	0	141.195	0.589	10	30		ACEERN
C=CCN(C(=O)NCCO)C(C)C	308157620	572876812	/nfs/dbraw/zinc/87/68/12/572876812.db2.gz	SGISZQKGFZQMRQ-UHFFFAOYSA-N	0	0	186.255	0.585	10	30		ACEERN
N#C[C@@H]1CON2CCCC[C@@H]12	75539601	572876818	/nfs/dbraw/zinc/87/68/18/572876818.db2.gz	KJRUEWOWLQMQEC-SFYZADRCSA-N	0	0	152.197	0.926	10	30		ACEERN
C[C@@]1(O)C(=O)CCC[C@H]1C#N	75540014	572876859	/nfs/dbraw/zinc/87/68/59/572876859.db2.gz	LOZWMNBOICDETR-XPUUQOCRSA-N	0	0	153.181	0.630	10	30		ACEERN
C=C(Cl)CNC(=O)N[C@@H](C)CO	308162132	572876905	/nfs/dbraw/zinc/87/69/05/572876905.db2.gz	RYYGIWARUDJBCT-LURJTMIESA-N	0	0	192.646	0.419	10	30		ACEERN
C=C(C)[C@@](C)(O)CN(C)N	75529685	572877124	/nfs/dbraw/zinc/87/71/24/572877124.db2.gz	IPOLYYMAFRAYJJ-ZETCQYMHSA-N	0	0	144.218	0.119	10	30		ACEERN
O=C(CS)NCC[C@H]1CCOC1	236607454	572877168	/nfs/dbraw/zinc/87/71/68/572877168.db2.gz	YAKAYNBHPNWMKZ-ZETCQYMHSA-N	0	0	189.280	0.459	10	30		ACEERN
CC(=O)N[C@@H](C#N)CCOC(C)C	308158008	572878109	/nfs/dbraw/zinc/87/81/09/572878109.db2.gz	SQSOZHHNTAKCKL-SECBINFHSA-N	0	0	184.239	0.830	10	30		ACEERN
CCN1[C@@H](C#N)CC[C@@H]1C#N	75538492	572877296	/nfs/dbraw/zinc/87/72/96/572877296.db2.gz	HBZLBPFIUVBCEC-HTQZYQBOSA-N	0	0	149.197	0.886	10	30		ACEERN
NC(COC(=O)c1ccco1)=NO	308158278	572877302	/nfs/dbraw/zinc/87/73/02/572877302.db2.gz	CFJONNPHLYMFAE-UHFFFAOYSA-N	0	0	184.151	0.183	10	30		ACEERN
C=C(C)c1nnn(CC#N)n1	75538366	572877332	/nfs/dbraw/zinc/87/73/32/572877332.db2.gz	BJGLENYQXVJCCB-UHFFFAOYSA-N	0	0	149.157	0.230	10	30		ACEERN
N#CCC1=CC[S@](=O)C1	75528152	572877334	/nfs/dbraw/zinc/87/73/34/572877334.db2.gz	RLEDWSOVDGVJKV-SECBINFHSA-N	0	0	141.195	0.589	10	30		ACEERN
CC[N@@H+]1CCC[C@@H]1CN(C)CC=O	86189264	572877355	/nfs/dbraw/zinc/87/73/55/572877355.db2.gz	UPKJJHHOQOUDGG-SNVBAGLBSA-N	0	0	184.283	0.601	10	30		ACEERN
N#C[C@@H]1CON2CCCC[C@H]12	75539602	572877381	/nfs/dbraw/zinc/87/73/81/572877381.db2.gz	KJRUEWOWLQMQEC-HTQZYQBOSA-N	0	0	152.197	0.926	10	30		ACEERN
Cc1nnc(CNCCC#N)o1	308158490	572877388	/nfs/dbraw/zinc/87/73/88/572877388.db2.gz	QCMDKGHDZHPLKW-UHFFFAOYSA-N	0	0	166.184	0.381	10	30		ACEERN
C=CC[S@@](=O)CCC#N	75529102	572877423	/nfs/dbraw/zinc/87/74/23/572877423.db2.gz	VTRUKMAWOXUVMT-VIFPVBQESA-N	0	0	143.211	0.835	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@@H]1c1ccncc1	77274367	572877464	/nfs/dbraw/zinc/87/74/64/572877464.db2.gz	COQUMQCVHYHETN-HTQZYQBOSA-N	0	0	189.174	0.755	10	30		ACEERN
C[C@@H](CC#N)N(C)Cc1cn[nH]n1	308162259	572877482	/nfs/dbraw/zinc/87/74/82/572877482.db2.gz	VSGPCGBYYMRZQI-ZETCQYMHSA-N	0	0	179.227	0.539	10	30		ACEERN
CCn1nnc(CCC#N)n1	75539140	572877496	/nfs/dbraw/zinc/87/74/96/572877496.db2.gz	MHBCBLRSIHOTDN-UHFFFAOYSA-N	0	0	151.173	0.149	10	30		ACEERN
C=CCOCC(=O)N1CCCO1	307971080	572878122	/nfs/dbraw/zinc/87/81/22/572878122.db2.gz	XTPFOXBCSRCNGC-UHFFFAOYSA-N	0	0	171.196	0.353	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@@H]1c1ccncc1	77274359	572877583	/nfs/dbraw/zinc/87/75/83/572877583.db2.gz	COQUMQCVHYHETN-JGVFFNPUSA-N	0	0	189.174	0.755	10	30		ACEERN
COC(=O)[C@H]1C=CC[C@H]1C=O	75540716	572877625	/nfs/dbraw/zinc/87/76/25/572877625.db2.gz	MXPUPNKABSHEAG-BQBZGAKWSA-N	0	0	154.165	0.551	10	30		ACEERN
Cn1nnc(C#N)c1Cl	75528951	572877667	/nfs/dbraw/zinc/87/76/67/572877667.db2.gz	YOESXZMODYPQGZ-UHFFFAOYSA-N	0	0	142.549	0.340	10	30		ACEERN
C#CCCNC(=O)CSCC(C)=O	308157610	572877689	/nfs/dbraw/zinc/87/76/89/572877689.db2.gz	SFWVWXUAFWGYJW-UHFFFAOYSA-N	0	0	199.275	0.448	10	30		ACEERN
C[C@]1([C@H]2CC/C(=C/CO)CO2)CO1	308162423	572877762	/nfs/dbraw/zinc/87/77/62/572877762.db2.gz	NTTHYGFQXINIPT-QPGUZKIZSA-N	0	0	184.235	0.873	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CN1CCC1	308157998	572877797	/nfs/dbraw/zinc/87/77/97/572877797.db2.gz	SQIXNTAZKNNHGF-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
CC1(C)NNC(C#N)=C1C#N	75538149	572877888	/nfs/dbraw/zinc/87/78/88/572877888.db2.gz	LJPVMTUQEOUISF-RXMQYKEDSA-N	0	0	148.169	0.388	10	30		ACEERN
C#CCNCc1cnn2c1NCCC2	307029365	572877896	/nfs/dbraw/zinc/87/78/96/572877896.db2.gz	CEWPUPKFISHWCP-UHFFFAOYSA-N	0	0	190.250	0.422	10	30		ACEERN
COC(=O)C#C[C@H](O)/C=C\C1CC1	308162421	572877897	/nfs/dbraw/zinc/87/78/97/572877897.db2.gz	NTLGXXDPYROHAD-XRVBUDJMSA-N	0	0	180.203	0.490	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@H]1c1ccccn1	77274340	572877902	/nfs/dbraw/zinc/87/79/02/572877902.db2.gz	NHLVYKKWISDHSI-SFYZADRCSA-N	0	0	189.174	0.755	10	30		ACEERN
CC[N@@H+]1CCC[C@H]1CN(C)CC=O	86189266	572877949	/nfs/dbraw/zinc/87/79/49/572877949.db2.gz	UPKJJHHOQOUDGG-JTQLQIEISA-N	0	0	184.283	0.601	10	30		ACEERN
C=CC[S@](=O)CCC#N	75529104	572877967	/nfs/dbraw/zinc/87/79/67/572877967.db2.gz	VTRUKMAWOXUVMT-SECBINFHSA-N	0	0	143.211	0.835	10	30		ACEERN
CO[C@@H](C)C(C)N=NCCCO	308157861	572877980	/nfs/dbraw/zinc/87/79/80/572877980.db2.gz	PTAQHWVVYDQBBA-QMMMGPOBSA-N	0	0	174.244	0.369	10	30		ACEERN
N#CCCOC/C=C\CO	75528135	572877984	/nfs/dbraw/zinc/87/79/84/572877984.db2.gz	LZKTWHDVLPWEFZ-UPHRSURJSA-N	0	0	141.170	0.465	10	30		ACEERN
C=C(C)[C@](C)(O)CN(C)N	75529683	572878002	/nfs/dbraw/zinc/87/80/02/572878002.db2.gz	IPOLYYMAFRAYJJ-SSDOTTSWSA-N	0	0	144.218	0.119	10	30		ACEERN
C/C=C/C(=O)O[C@@H](C#N)COC	307971107	572878014	/nfs/dbraw/zinc/87/80/14/572878014.db2.gz	HBMGVVUYQQJJBP-SDLBARTOSA-N	0	0	169.180	0.644	10	30		ACEERN
Cn1nnc(Cl)c1C#N	75528949	572878070	/nfs/dbraw/zinc/87/80/70/572878070.db2.gz	ZTWBAQIHCLJSCO-UHFFFAOYSA-N	0	0	142.549	0.340	10	30		ACEERN
CCCN(N)C[C@H](C)S	75538255	572878093	/nfs/dbraw/zinc/87/80/93/572878093.db2.gz	XIOGZTAMVKBQKR-LURJTMIESA-N	0	0	148.275	0.890	10	30		ACEERN
C[C@]1(O)C(=O)CCC[C@H]1C#N	75540020	572878151	/nfs/dbraw/zinc/87/81/51/572878151.db2.gz	LOZWMNBOICDETR-POYBYMJQSA-N	0	0	153.181	0.630	10	30		ACEERN
C/C=C\C(=O)O[C@H](C#N)COC	307971105	572878160	/nfs/dbraw/zinc/87/81/60/572878160.db2.gz	HBMGVVUYQQJJBP-KFOINNEUSA-N	0	0	169.180	0.644	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@@H]1c1ccccn1	77274336	572878184	/nfs/dbraw/zinc/87/81/84/572878184.db2.gz	NHLVYKKWISDHSI-HTQZYQBOSA-N	0	0	189.174	0.755	10	30		ACEERN
C#CC(C)(C)O/C=C(\C)C(N)=O	221638710	572878214	/nfs/dbraw/zinc/87/82/14/572878214.db2.gz	NZHMUXSWJQRWMQ-VOTSOKGWSA-N	0	0	167.208	0.804	10	30		ACEERN
N#CCC1=C[S@](=O)CC1	75528143	572878222	/nfs/dbraw/zinc/87/82/22/572878222.db2.gz	IICWNEMQVUPSDD-VIFPVBQESA-N	0	0	141.195	0.936	10	30		ACEERN
N#CCC1=C[S@@](=O)CC1	75528146	572878232	/nfs/dbraw/zinc/87/82/32/572878232.db2.gz	IICWNEMQVUPSDD-SECBINFHSA-N	0	0	141.195	0.936	10	30		ACEERN
C=CCOC(=O)NCC(=O)C=C	118684909	572878856	/nfs/dbraw/zinc/87/88/56/572878856.db2.gz	SDNVHHXQXUTPEG-UHFFFAOYSA-N	0	0	169.180	0.654	10	30		ACEERN
N#Cc1n[nH]nc1N1CCSCC1	75598070	572878284	/nfs/dbraw/zinc/87/82/84/572878284.db2.gz	KKNZIERSTICAQD-UHFFFAOYSA-N	0	0	195.251	0.230	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)CC#C	308162309	572878313	/nfs/dbraw/zinc/87/83/13/572878313.db2.gz	VWBIEUQAMQXQMG-VIFPVBQESA-N	0	0	178.235	0.721	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@H]1c1cccnc1	77274349	572878316	/nfs/dbraw/zinc/87/83/16/572878316.db2.gz	SWWILPUJKVNXLP-YUMQZZPRSA-N	0	0	189.174	0.755	10	30		ACEERN
OCCCON=Cc1ccncn1	308158230	572878348	/nfs/dbraw/zinc/87/83/48/572878348.db2.gz	CCKACGVJOHJHAF-UHFFFAOYSA-N	0	0	181.195	0.210	10	30		ACEERN
CCN1[C@H](C#N)CC[C@@H]1C#N	75538484	572878429	/nfs/dbraw/zinc/87/84/29/572878429.db2.gz	HBZLBPFIUVBCEC-OCAPTIKFSA-N	0	0	149.197	0.886	10	30		ACEERN
CC(C)CON=C(N)[C@@H]1CCOC1	308158442	572878899	/nfs/dbraw/zinc/87/88/99/572878899.db2.gz	SVEVMKXFFOXBRI-MRVPVSSYSA-N	0	0	186.255	0.968	10	30		ACEERN
C#CCONC[C@@H](O)C(C)(C)C	307971142	572878900	/nfs/dbraw/zinc/87/89/00/572878900.db2.gz	HDDFEDLPFAPLJO-MRVPVSSYSA-N	0	0	171.240	0.548	10	30		ACEERN
CC#CC(=O)NC[C@@H](C)OCC	307970873	572878505	/nfs/dbraw/zinc/87/85/05/572878505.db2.gz	GZSWLNXYYFGKLK-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](C)S	307970939	572878517	/nfs/dbraw/zinc/87/85/17/572878517.db2.gz	XMLQQPREZUCEFZ-SSDOTTSWSA-N	0	0	189.280	0.624	10	30		ACEERN
CC(C)CON=C(N)[C@H]1CCOC1	308158443	572878518	/nfs/dbraw/zinc/87/85/18/572878518.db2.gz	SVEVMKXFFOXBRI-QMMMGPOBSA-N	0	0	186.255	0.968	10	30		ACEERN
C/C=C/CCNC(=O)C=NOC	307971161	572878528	/nfs/dbraw/zinc/87/85/28/572878528.db2.gz	HDYURNPQDZZGRG-UQMWNOEYSA-N	0	0	170.212	0.701	10	30		ACEERN
C/C=C/C(=O)OC[C@@H](C)C=O	75542496	572878870	/nfs/dbraw/zinc/87/88/70/572878870.db2.gz	JSLZVCULQMZVMF-SDLBARTOSA-N	0	0	156.181	0.941	10	30		ACEERN
CC#CC(=O)NCC[C@@H]1CCOC1	307098605	572878549	/nfs/dbraw/zinc/87/85/49/572878549.db2.gz	QTWDTXVHRBQIBC-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
N#CCN1CCC/C1=[NH+]\CCC(=O)[O-]	75597891	572878647	/nfs/dbraw/zinc/87/86/47/572878647.db2.gz	QFEXKQRNNQHETM-DHZHZOJOSA-N	0	0	195.222	0.479	10	30		ACEERN
C=CCOCCNC(=O)[C@H](C)S	307970940	572878650	/nfs/dbraw/zinc/87/86/50/572878650.db2.gz	XMLQQPREZUCEFZ-ZETCQYMHSA-N	0	0	189.280	0.624	10	30		ACEERN
C#CCON[C@@H](C#C)CC	307039539	572878701	/nfs/dbraw/zinc/87/87/01/572878701.db2.gz	KIPLBCWZPKBRHM-QMMMGPOBSA-N	0	0	137.182	0.553	10	30		ACEERN
C=C(C)c1nnnn1CC#N	75538363	572878718	/nfs/dbraw/zinc/87/87/18/572878718.db2.gz	BLFOOJWEXSFRBV-UHFFFAOYSA-N	0	0	149.157	0.230	10	30		ACEERN
C[C@@]1([C@H]2CC/C(=C/CO)CO2)CO1	308162422	572878722	/nfs/dbraw/zinc/87/87/22/572878722.db2.gz	NTTHYGFQXINIPT-LTAOASPFSA-N	0	0	184.235	0.873	10	30		ACEERN
COC(=O)[C@@H]1C=CC[C@@H]1C=O	75540706	572878733	/nfs/dbraw/zinc/87/87/33/572878733.db2.gz	MXPUPNKABSHEAG-RNFRBKRXSA-N	0	0	154.165	0.551	10	30		ACEERN
C#CCCNC(=O)[C@@](C)(O)C(C)C	308162015	572878798	/nfs/dbraw/zinc/87/87/98/572878798.db2.gz	VOGGHQOYCKMXFL-JTQLQIEISA-N	0	0	183.251	0.533	10	30		ACEERN
CCC[S@](=O)c1cncc(C#N)n1	75598047	572878827	/nfs/dbraw/zinc/87/88/27/572878827.db2.gz	DBWQQZKWFFKUHS-CYBMUJFWSA-N	0	0	195.247	0.866	10	30		ACEERN
Cn1nc(Cl)c(C#N)n1	75528948	572879020	/nfs/dbraw/zinc/87/90/20/572879020.db2.gz	QPDRBBLDQDCLRD-UHFFFAOYSA-N	0	0	142.549	0.340	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@@H]1c1ccccn1	77274327	572879029	/nfs/dbraw/zinc/87/90/29/572879029.db2.gz	NHLVYKKWISDHSI-JGVFFNPUSA-N	0	0	189.174	0.755	10	30		ACEERN
CC#CCOC(=O)CCCCO	307970844	572879037	/nfs/dbraw/zinc/87/90/37/572879037.db2.gz	XKUIMBVAVNGQNP-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
CCN1[C@H](C#N)CC[C@H]1C#N	75538494	572879137	/nfs/dbraw/zinc/87/91/37/572879137.db2.gz	HBZLBPFIUVBCEC-YUMQZZPRSA-N	0	0	149.197	0.886	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@H]1c1ccncc1	77274371	572879171	/nfs/dbraw/zinc/87/91/71/572879171.db2.gz	COQUMQCVHYHETN-SFYZADRCSA-N	0	0	189.174	0.755	10	30		ACEERN
C/C=C\C(=O)O[C@@H](C#N)COC	307971103	572879192	/nfs/dbraw/zinc/87/91/92/572879192.db2.gz	HBMGVVUYQQJJBP-AVALRIAPSA-N	0	0	169.180	0.644	10	30		ACEERN
C[C@@]1(O)C(=O)CCC[C@@H]1C#N	75540026	572879194	/nfs/dbraw/zinc/87/91/94/572879194.db2.gz	LOZWMNBOICDETR-SVRRBLITSA-N	0	0	153.181	0.630	10	30		ACEERN
CC1(C)NNC(C#N)=C1C#N	75538150	572879215	/nfs/dbraw/zinc/87/92/15/572879215.db2.gz	LJPVMTUQEOUISF-YFKPBYRVSA-N	0	0	148.169	0.388	10	30		ACEERN
C=CCCc1nc(CNC)no1	308160042	572879614	/nfs/dbraw/zinc/87/96/14/572879614.db2.gz	DIDGMNOXYUMRJZ-UHFFFAOYSA-N	0	0	167.212	0.908	10	30		ACEERN
C/C=C/C(=O)O[C@H](C#N)COC	307971106	572879395	/nfs/dbraw/zinc/87/93/95/572879395.db2.gz	HBMGVVUYQQJJBP-KGGZQZJCSA-N	0	0	169.180	0.644	10	30		ACEERN
N#C[C@H]1NC(=O)O[C@@H]1c1cccnc1	77274352	572879405	/nfs/dbraw/zinc/87/94/05/572879405.db2.gz	SWWILPUJKVNXLP-HTQZYQBOSA-N	0	0	189.174	0.755	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@@H]1c1cccnc1	77274343	572879510	/nfs/dbraw/zinc/87/95/10/572879510.db2.gz	SWWILPUJKVNXLP-JGVFFNPUSA-N	0	0	189.174	0.755	10	30		ACEERN
C=CCC(=O)O[C@H]1CCOC1=O	307970995	572879550	/nfs/dbraw/zinc/87/95/50/572879550.db2.gz	XPOUMSHSKRTNND-LURJTMIESA-N	0	0	170.164	0.421	10	30		ACEERN
C#CCONC[C@H](O)C(C)(C)C	307971144	572879570	/nfs/dbraw/zinc/87/95/70/572879570.db2.gz	HDDFEDLPFAPLJO-QMMMGPOBSA-N	0	0	171.240	0.548	10	30		ACEERN
C=C[C@](CO)(NN)c1ccc(F)cc1	75599148	572879585	/nfs/dbraw/zinc/87/95/85/572879585.db2.gz	NVMMJPGUXHJXTA-SNVBAGLBSA-N	0	0	196.225	0.663	10	30		ACEERN
CC#CC(=O)NC[C@H](C)OCC	307970876	572879608	/nfs/dbraw/zinc/87/96/08/572879608.db2.gz	GZSWLNXYYFGKLK-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
OCCCNN=Cc1ccccc1	308160052	572879798	/nfs/dbraw/zinc/87/97/98/572879798.db2.gz	DIOVBHYPVBJQNK-UHFFFAOYSA-N	0	0	178.235	0.993	10	30		ACEERN
CC#CC(=O)N1CCOCC[C@H]1C	307072360	572879984	/nfs/dbraw/zinc/87/99/84/572879984.db2.gz	YKUCWDBMGLXLPK-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CCOCC(=O)OC[C@H](C)C#N	308159791	572880048	/nfs/dbraw/zinc/88/00/48/572880048.db2.gz	QVQIFPIVUCXDSZ-SSDOTTSWSA-N	0	0	171.196	0.726	10	30		ACEERN
N#C[C@@H]1NC(=O)O[C@H]1c1ccccn1	77274333	572880056	/nfs/dbraw/zinc/88/00/56/572880056.db2.gz	NHLVYKKWISDHSI-YUMQZZPRSA-N	0	0	189.174	0.755	10	30		ACEERN
CC[C@@]1(C#N)C(=O)OC(C)(C)[C@]1(C)O	75599756	572880066	/nfs/dbraw/zinc/88/00/66/572880066.db2.gz	YAXMQVMEYBPPDI-VHSXEESVSA-N	0	0	197.234	0.993	10	30		ACEERN
C/C=C\CCNC(=O)C=NOC	307971159	572880163	/nfs/dbraw/zinc/88/01/63/572880163.db2.gz	HDYURNPQDZZGRG-QOHRGBSMSA-N	0	0	170.212	0.701	10	30		ACEERN
C=CCC(=O)O[C@@H]1CCOC1=O	307970997	572880168	/nfs/dbraw/zinc/88/01/68/572880168.db2.gz	XPOUMSHSKRTNND-ZCFIWIBFSA-N	0	0	170.164	0.421	10	30		ACEERN
C#CCCCC(=O)Nn1cnnc1	308159703	572880210	/nfs/dbraw/zinc/88/02/10/572880210.db2.gz	DAYSENOTWHQQBG-UHFFFAOYSA-N	0	0	178.195	0.152	10	30		ACEERN
CC[C@]1(O)C(C)(C)OC(=O)[C@@]1(C)C#N	75599769	572880277	/nfs/dbraw/zinc/88/02/77/572880277.db2.gz	ALFBBGGVBYMZIF-ZJUUUORDSA-N	0	0	197.234	0.993	10	30		ACEERN
C#C[C@@H]1[C@H]2C=CNC(=O)[C@]23COC[C@H]13	307056673	572880297	/nfs/dbraw/zinc/88/02/97/572880297.db2.gz	COUPVRIGOSEDEF-TURQNECASA-N	0	0	189.214	0.142	10	30		ACEERN
COC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1C#N	75599651	572880482	/nfs/dbraw/zinc/88/04/82/572880482.db2.gz	CDNVEHOYUDUULL-RITPCOANSA-N	0	0	197.190	0.251	10	30		ACEERN
N#C[C@]1(Cc2ccccc2)N=CNC1=N	75600539	572882424	/nfs/dbraw/zinc/88/24/24/572882424.db2.gz	ISKCJMKLTATVPB-NSHDSACASA-N	0	0	198.229	0.891	10	30		ACEERN
C[C@H](C=O)C[C@H]1C(=O)C2CCN1CC2	75598177	572880550	/nfs/dbraw/zinc/88/05/50/572880550.db2.gz	OHJWKZZZBZXABF-WPRPVWTQSA-N	0	0	195.262	0.875	10	30		ACEERN
CCOCC(=O)OC[C@@H](C)C#N	308159792	572880563	/nfs/dbraw/zinc/88/05/63/572880563.db2.gz	QVQIFPIVUCXDSZ-ZETCQYMHSA-N	0	0	171.196	0.726	10	30		ACEERN
CCOCC(C)=Nn1cncn1	308159116	572880570	/nfs/dbraw/zinc/88/05/70/572880570.db2.gz	QHIZJXLZNQKNLP-UHFFFAOYSA-N	0	0	168.200	0.539	10	30		ACEERN
C=C[C@@](O)(CNN)c1ccc(F)cc1	75599145	572880606	/nfs/dbraw/zinc/88/06/06/572880606.db2.gz	MMTIDXZRGPXVHF-SNVBAGLBSA-N	0	0	196.225	0.663	10	30		ACEERN
NN=Cc1cc(O)cc(F)c1	393638494	572881852	/nfs/dbraw/zinc/88/18/52/572881852.db2.gz	QCJAGZPJNWNYPQ-UHFFFAOYSA-N	0	0	154.144	0.824	10	30		ACEERN
C[C@@H](C#N)N(CCCO)CC1CC1	308159335	572880706	/nfs/dbraw/zinc/88/07/06/572880706.db2.gz	UCRHVOSMTGWLJW-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C#CCONC[C@](C)(O)C(C)C	307971641	572880730	/nfs/dbraw/zinc/88/07/30/572880730.db2.gz	HNNRDDWQPFMZPY-VIFPVBQESA-N	0	0	171.240	0.548	10	30		ACEERN
COCCON=C1CCOCC1	307967816	572883214	/nfs/dbraw/zinc/88/32/14/572883214.db2.gz	DMKCOAWDPULTSW-UHFFFAOYSA-N	0	0	173.212	0.816	10	30		ACEERN
C[C@H](C=O)C[C@@H]1C(=O)C2CCN1CC2	75598171	572880743	/nfs/dbraw/zinc/88/07/43/572880743.db2.gz	OHJWKZZZBZXABF-WCBMZHEXSA-N	0	0	195.262	0.875	10	30		ACEERN
O=CCCC(=O)NCCCCF	308160314	572880750	/nfs/dbraw/zinc/88/07/50/572880750.db2.gz	QZJGBBYDUVZIMD-UHFFFAOYSA-N	0	0	175.203	0.831	10	30		ACEERN
C#C[C@@H](O)c1cc(OC)ncn1	307011022	572880762	/nfs/dbraw/zinc/88/07/62/572880762.db2.gz	JLKIIEBAMLZJRW-SSDOTTSWSA-N	0	0	164.164	0.152	10	30		ACEERN
C#CCCc1noc(COC)n1	307967822	572880837	/nfs/dbraw/zinc/88/08/37/572880837.db2.gz	DMRLTSMCDYKYCM-UHFFFAOYSA-N	0	0	166.180	0.782	10	30		ACEERN
CC[C@@]1(C#N)C(=O)OC(C)(C)[C@@]1(C)O	75599752	572880885	/nfs/dbraw/zinc/88/08/85/572880885.db2.gz	YAXMQVMEYBPPDI-NXEZZACHSA-N	0	0	197.234	0.993	10	30		ACEERN
C=CCCC(=O)NC1=NC(=O)CS1	307059376	572880896	/nfs/dbraw/zinc/88/08/96/572880896.db2.gz	HWMRZYNBCHJVLX-UHFFFAOYSA-N	0	0	198.247	0.698	10	30		ACEERN
Cn1nncc1C=NOC(C)(C)C	308160046	572880898	/nfs/dbraw/zinc/88/08/98/572880898.db2.gz	DIKQPFVZZRIYPD-UHFFFAOYSA-N	0	0	182.227	0.964	10	30		ACEERN
C=CCC(=O)Cc1cnn(C)n1	307971662	572880952	/nfs/dbraw/zinc/88/09/52/572880952.db2.gz	YFWAEZBLNHJRHP-UHFFFAOYSA-N	0	0	165.196	0.503	10	30		ACEERN
CC(=NNCC(N)=O)C1CCCC1	308159385	572880956	/nfs/dbraw/zinc/88/09/56/572880956.db2.gz	UGDOQTIENQUYRK-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
C=C1C=C[C@H](O)[C@@H]2OC(C)(C)O[C@H]12	307016597	572880969	/nfs/dbraw/zinc/88/09/69/572880969.db2.gz	OXWIHUVWAXFOJX-YIZRAAEISA-N	0	0	182.219	0.993	10	30		ACEERN
COC(=O)[C@]1(CCC#N)CCC[C@H]1O	75599799	572880970	/nfs/dbraw/zinc/88/09/70/572880970.db2.gz	CMIGIQHBXZWOBR-SCZZXKLOSA-N	0	0	197.234	0.994	10	30		ACEERN
C=C[C@@](CO)(NN)c1ccc(F)cc1	75599150	572881033	/nfs/dbraw/zinc/88/10/33/572881033.db2.gz	NVMMJPGUXHJXTA-JTQLQIEISA-N	0	0	196.225	0.663	10	30		ACEERN
CC[C@]1(C#N)C(=O)OC(C)(C)[C@]1(C)O	75599755	572881049	/nfs/dbraw/zinc/88/10/49/572881049.db2.gz	YAXMQVMEYBPPDI-UWVGGRQHSA-N	0	0	197.234	0.993	10	30		ACEERN
COC(=O)[C@@H]1C(=O)OC(C)(C)[C@@H]1C#N	75599638	572881148	/nfs/dbraw/zinc/88/11/48/572881148.db2.gz	CDNVEHOYUDUULL-PHDIDXHHSA-N	0	0	197.190	0.251	10	30		ACEERN
COC(=O)[C@@H]1C(=O)OC(C)(C)[C@H]1C#N	75599650	572881201	/nfs/dbraw/zinc/88/12/01/572881201.db2.gz	CDNVEHOYUDUULL-NTSWFWBYSA-N	0	0	197.190	0.251	10	30		ACEERN
C=C[C@](O)(CNN)c1ccc(F)cc1	75599147	572881232	/nfs/dbraw/zinc/88/12/32/572881232.db2.gz	MMTIDXZRGPXVHF-JTQLQIEISA-N	0	0	196.225	0.663	10	30		ACEERN
O=CCCC(=O)NCC(=O)C1CC1	308159746	572881278	/nfs/dbraw/zinc/88/12/78/572881278.db2.gz	DDTCFOGDARJLMV-UHFFFAOYSA-N	0	0	183.207	0.061	10	30		ACEERN
COC(=O)[C@@]1(CCC#N)CCC[C@H]1O	75599823	572881338	/nfs/dbraw/zinc/88/13/38/572881338.db2.gz	CMIGIQHBXZWOBR-PSASIEDQSA-N	0	0	197.234	0.994	10	30		ACEERN
C=CCOCCNC(=S)NCC	307972481	572881340	/nfs/dbraw/zinc/88/13/40/572881340.db2.gz	HZBVRHUJHQOBBF-UHFFFAOYSA-N	0	0	188.296	0.673	10	30		ACEERN
CC#CC(=O)NOCCCOC	307972088	572881352	/nfs/dbraw/zinc/88/13/52/572881352.db2.gz	HWYAYZBZUZZIIE-UHFFFAOYSA-N	0	0	171.196	0.094	10	30		ACEERN
C#Cc1ccc(S(C)(=O)=O)cn1	221947671	572881360	/nfs/dbraw/zinc/88/13/60/572881360.db2.gz	DBWMEYYPGWPSBC-UHFFFAOYSA-N	0	0	181.216	0.466	10	30		ACEERN
CCC[C@H](C#N)N(C)S(C)(=O)=O	307972543	572881385	/nfs/dbraw/zinc/88/13/85/572881385.db2.gz	IDCNMWBVQKMKJE-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
C[C@H](C#N)N(CCCO)CC1CC1	308159334	572881386	/nfs/dbraw/zinc/88/13/86/572881386.db2.gz	UCRHVOSMTGWLJW-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC#CCOC(=O)COCCC	307972060	572881402	/nfs/dbraw/zinc/88/14/02/572881402.db2.gz	HVMIWYKXRYCOQW-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
COC[C@@](O)(CCC=O)C(C)C	307967740	572881426	/nfs/dbraw/zinc/88/14/26/572881426.db2.gz	SZJXENVMCZDSEI-VIFPVBQESA-N	0	0	174.240	0.999	10	30		ACEERN
CC[C@@]1(O)C(C)(C)OC(=O)[C@]1(C)C#N	75599777	572881443	/nfs/dbraw/zinc/88/14/43/572881443.db2.gz	ALFBBGGVBYMZIF-VHSXEESVSA-N	0	0	197.234	0.993	10	30		ACEERN
COC1=N[C@](C)(C=O)C(OC)=N[C@@H]1C	75600459	572883125	/nfs/dbraw/zinc/88/31/25/572883125.db2.gz	LMVVOROSBOMCEH-HZGVNTEJSA-N	0	0	198.222	0.436	10	30		ACEERN
CON=CC(=O)N1CCC[C@@H]1C	307972084	572881481	/nfs/dbraw/zinc/88/14/81/572881481.db2.gz	HWSYLJOZBBXVPG-ZETCQYMHSA-N	0	0	170.212	0.630	10	30		ACEERN
C#CCN(C)[C@@H](CC)C(=O)OC	307967799	572881494	/nfs/dbraw/zinc/88/14/94/572881494.db2.gz	DLYPBAMLPRJJEP-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
CONC(=O)N(C)C[C@@H](C)C#N	307972499	572881585	/nfs/dbraw/zinc/88/15/85/572881585.db2.gz	IABIEZFKBPWCIX-LURJTMIESA-N	0	0	171.200	0.349	10	30		ACEERN
CC[C@]1(C#N)C(=O)OC(C)(C)[C@@]1(C)O	75599751	572881639	/nfs/dbraw/zinc/88/16/39/572881639.db2.gz	YAXMQVMEYBPPDI-ZJUUUORDSA-N	0	0	197.234	0.993	10	30		ACEERN
C#CCN(C)[C@H](CC)C(=O)OC	307967797	572881678	/nfs/dbraw/zinc/88/16/78/572881678.db2.gz	DLYPBAMLPRJJEP-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
CC[C@@]1(O)C(C)(C)OC(=O)[C@@]1(C)C#N	75599772	572881714	/nfs/dbraw/zinc/88/17/14/572881714.db2.gz	ALFBBGGVBYMZIF-NXEZZACHSA-N	0	0	197.234	0.993	10	30		ACEERN
CC#CC(=O)N(C)CCCCO	307971968	572881757	/nfs/dbraw/zinc/88/17/57/572881757.db2.gz	YRADKNNBXJHWOH-UHFFFAOYSA-N	0	0	169.224	0.241	10	30		ACEERN
C[C@@H](C=O)C[C@H]1C(=O)C2CCN1CC2	75598180	572881971	/nfs/dbraw/zinc/88/19/71/572881971.db2.gz	OHJWKZZZBZXABF-SCZZXKLOSA-N	0	0	195.262	0.875	10	30		ACEERN
C=CCNC(=O)N1CCCCN1	307017921	572881994	/nfs/dbraw/zinc/88/19/94/572881994.db2.gz	SSUCRHUPJNAQGO-UHFFFAOYSA-N	0	0	169.228	0.482	10	30		ACEERN
CN(CC=O)C(=O)c1cccnc1F	714581724	572882014	/nfs/dbraw/zinc/88/20/14/572882014.db2.gz	CHOBAWQXHAOERU-UHFFFAOYSA-N	0	0	196.181	0.492	10	30		ACEERN
C#CCCCn1cc(C(N)=O)cn1	308159656	572882061	/nfs/dbraw/zinc/88/20/61/572882061.db2.gz	CYKGEGJRCRZNMN-UHFFFAOYSA-N	0	0	177.207	0.395	10	30		ACEERN
C=C(C)CONS(C)(=O)=O	307060331	572882114	/nfs/dbraw/zinc/88/21/14/572882114.db2.gz	JIGSHNVGZRYDJR-UHFFFAOYSA-N	0	0	165.214	0.043	10	30		ACEERN
C=C(C)[C@@H]1[C@H](O)[C@@H](O)CC[C@H]1O	307095006	572882267	/nfs/dbraw/zinc/88/22/67/572882267.db2.gz	FQWGLAITFCZBBI-RYPBNFRJSA-N	0	0	172.224	0.055	10	30		ACEERN
CCC[C@@H](C#N)N(C)S(C)(=O)=O	307972544	572882291	/nfs/dbraw/zinc/88/22/91/572882291.db2.gz	IDCNMWBVQKMKJE-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
CCN(C[C@H](C)O)C(=O)CC#N	307967772	572882300	/nfs/dbraw/zinc/88/23/00/572882300.db2.gz	DKOQKIFFOQEDDJ-ZETCQYMHSA-N	0	0	170.212	0.129	10	30		ACEERN
CC#CCOC(=O)/C=C/COC	307972092	572882321	/nfs/dbraw/zinc/88/23/21/572882321.db2.gz	HXBQJKICCVPDLZ-AATRIKPKSA-N	0	0	168.192	0.756	10	30		ACEERN
COCC(C)(C)N(C)C(=O)CS	307972402	572882423	/nfs/dbraw/zinc/88/24/23/572882423.db2.gz	YYQWMXUWJIDWTP-UHFFFAOYSA-N	0	0	191.296	0.800	10	30		ACEERN
CONC(=O)N(C)C[C@H](C)C#N	307972500	572882443	/nfs/dbraw/zinc/88/24/43/572882443.db2.gz	IABIEZFKBPWCIX-ZCFIWIBFSA-N	0	0	171.200	0.349	10	30		ACEERN
C#CCN1CCOC[C@H]1CC(C)=O	307050334	572882459	/nfs/dbraw/zinc/88/24/59/572882459.db2.gz	HTRJLARRKXWDMB-SNVBAGLBSA-N	0	0	181.235	0.300	10	30		ACEERN
CON=CC(=O)N1CCC[C@H]1C	307972083	572883352	/nfs/dbraw/zinc/88/33/52/572883352.db2.gz	HWSYLJOZBBXVPG-SSDOTTSWSA-N	0	0	170.212	0.630	10	30		ACEERN
C#CCOc1cc(C)n(C)n1	307095921	572882870	/nfs/dbraw/zinc/88/28/70/572882870.db2.gz	OZRONLUMEKRVIM-UHFFFAOYSA-N	0	0	150.181	0.741	10	30		ACEERN
C#CCONCc1cnccn1	307971707	572882892	/nfs/dbraw/zinc/88/28/92/572882892.db2.gz	HQAWXPZJKAILSP-UHFFFAOYSA-N	0	0	163.180	0.131	10	30		ACEERN
C#CCONC[C@@](C)(O)C(C)C	307971639	572882915	/nfs/dbraw/zinc/88/29/15/572882915.db2.gz	HNNRDDWQPFMZPY-SECBINFHSA-N	0	0	171.240	0.548	10	30		ACEERN
COc1cc(-c2n[nH]nc2C#N)on1	75618869	572886107	/nfs/dbraw/zinc/88/61/07/572886107.db2.gz	KHQCQPSYXQZEQW-UHFFFAOYSA-N	0	0	191.150	0.340	10	30		ACEERN
CC(C)(C#N)NC(=O)CCC=O	307972438	572882973	/nfs/dbraw/zinc/88/29/73/572882973.db2.gz	ZAYNTVMVZCTFIS-UHFFFAOYSA-N	0	0	168.196	0.384	10	30		ACEERN
C=CCN(C)c1c(N)c(C)nn1C	307008298	572883083	/nfs/dbraw/zinc/88/30/83/572883083.db2.gz	MGEIHAPAXIYALQ-UHFFFAOYSA-N	0	0	180.255	0.933	10	30		ACEERN
COC[C@](O)(CCC=O)C(C)C	307967738	572883251	/nfs/dbraw/zinc/88/32/51/572883251.db2.gz	SZJXENVMCZDSEI-SECBINFHSA-N	0	0	174.240	0.999	10	30		ACEERN
CC#CC(=O)N1CCOCC[C@@H]1C	307072361	572883290	/nfs/dbraw/zinc/88/32/90/572883290.db2.gz	YKUCWDBMGLXLPK-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C=C[C@@H]([NH3+])c1cnc(N)c(C=O)c1	221628485	572883336	/nfs/dbraw/zinc/88/33/36/572883336.db2.gz	IUEPSKKUIRRGQD-MRVPVSSYSA-N	0	0	177.207	0.662	10	30		ACEERN
C#CC[C@H](OC)c1coc(CO)n1	308165054	572883364	/nfs/dbraw/zinc/88/33/64/572883364.db2.gz	QGKSKZVFNBWPMG-QMMMGPOBSA-N	0	0	181.191	0.878	10	30		ACEERN
C#CCNC(=O)C1(COC)CC1	307971767	572883365	/nfs/dbraw/zinc/88/33/65/572883365.db2.gz	HSDDQNVFRVSYSK-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
N#Cc1n[nH]nc1-c1cnco1	75618530	572887123	/nfs/dbraw/zinc/88/71/23/572887123.db2.gz	KDYXPGCPVMBCFD-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
CC#CCOC(=O)/C=C\COC	307972093	572883443	/nfs/dbraw/zinc/88/34/43/572883443.db2.gz	HXBQJKICCVPDLZ-WAYWQWQTSA-N	0	0	168.192	0.756	10	30		ACEERN
C#CCOC(=O)[C@H]1CCO[C@@H]1CC	308168290	572887127	/nfs/dbraw/zinc/88/71/27/572887127.db2.gz	ALNKKNJFQPYFJL-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCONCc1ccncc1	307967766	572883445	/nfs/dbraw/zinc/88/34/45/572883445.db2.gz	DKNNAOPAHSQZJG-UHFFFAOYSA-N	0	0	162.192	0.736	10	30		ACEERN
C#C[C@H](C)Oc1cc(C#N)cnn1	307068210	572883448	/nfs/dbraw/zinc/88/34/48/572883448.db2.gz	VXKYINFHXRNDTK-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
Cc1nn(C)cc1-c1n[nH]nc1C#N	75618918	572887408	/nfs/dbraw/zinc/88/74/08/572887408.db2.gz	JCENRJQTWRLETL-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
C=C(C)CNN=Cc1cc[nH]n1	307970168	572888125	/nfs/dbraw/zinc/88/81/25/572888125.db2.gz	WOJRJSHWRLVUOG-UHFFFAOYSA-N	0	0	164.212	0.909	10	30		ACEERN
CCOC(=O)C(=CO)c1cscn1	75601226	572883748	/nfs/dbraw/zinc/88/37/48/572883748.db2.gz	PIERDRPPAUSOTR-ZCFIWIBFSA-N	0	0	199.231	0.989	10	30		ACEERN
CC(C)CC(=O)OCC(N)=NO	307968251	572883852	/nfs/dbraw/zinc/88/38/52/572883852.db2.gz	UVHMDDCKONQAGI-UHFFFAOYSA-N	0	0	174.200	0.322	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1ncc[nH]1	308160581	572883858	/nfs/dbraw/zinc/88/38/58/572883858.db2.gz	UUUVHLQOCZUQRO-ZETCQYMHSA-N	0	0	177.211	0.635	10	30		ACEERN
CCC[C@](C)(O)C(=O)OCC#N	307968558	572883940	/nfs/dbraw/zinc/88/39/40/572883940.db2.gz	FBBRIQYGSBQLJV-QMMMGPOBSA-N	0	0	171.196	0.604	10	30		ACEERN
C=CCOCCNC(=O)CCS	307968507	572884005	/nfs/dbraw/zinc/88/40/05/572884005.db2.gz	VAIWIIYWZSDVFE-UHFFFAOYSA-N	0	0	189.280	0.625	10	30		ACEERN
COC[C@H](C)CC(=O)OCC#N	307969184	572884010	/nfs/dbraw/zinc/88/40/10/572884010.db2.gz	FTHNONCQZKNJCS-SSDOTTSWSA-N	0	0	171.196	0.726	10	30		ACEERN
COCCNN=C1CCCOC1	307968154	572884035	/nfs/dbraw/zinc/88/40/35/572884035.db2.gz	DSHAYFUBZVQRPU-UHFFFAOYSA-N	0	0	172.228	0.389	10	30		ACEERN
C=CCNC(=O)[C@@H](C)CCOC	307972573	572884036	/nfs/dbraw/zinc/88/40/36/572884036.db2.gz	IEHSGIHCVBEXKB-QMMMGPOBSA-N	0	0	171.240	0.961	10	30		ACEERN
C[C@H](CC#N)NN=Cc1ncc[nH]1	308160580	572884037	/nfs/dbraw/zinc/88/40/37/572884037.db2.gz	UUUVHLQOCZUQRO-SSDOTTSWSA-N	0	0	177.211	0.635	10	30		ACEERN
C#CCON=C1N[C@@H]2CCCC[C@H]2N1	307008897	572884041	/nfs/dbraw/zinc/88/40/41/572884041.db2.gz	HHTYZURGPJACOB-RKDXNWHRSA-N	0	0	193.250	0.411	10	30		ACEERN
COC[C@@H](C)CC(=O)OCC#N	307969185	572884147	/nfs/dbraw/zinc/88/41/47/572884147.db2.gz	FTHNONCQZKNJCS-ZETCQYMHSA-N	0	0	171.196	0.726	10	30		ACEERN
N#C[C@@]1(Cc2ccccc2)N=CNC1=N	75600542	572884162	/nfs/dbraw/zinc/88/41/62/572884162.db2.gz	ISKCJMKLTATVPB-LLVKDONJSA-N	0	0	198.229	0.891	10	30		ACEERN
COCC(C)(C)[N@H+](C)C[C@H]1CO1	307968492	572884192	/nfs/dbraw/zinc/88/41/92/572884192.db2.gz	UYWHFHXWENUNLU-QMMMGPOBSA-N	0	0	173.256	0.742	10	30		ACEERN
CC[C@@H](C#N)N[C@@H]1CCCNC1=O	50395786	572884209	/nfs/dbraw/zinc/88/42/09/572884209.db2.gz	MSXYWLRBJRMYGW-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CCONC(=O)/C=C/C=C/C	307969145	572884214	/nfs/dbraw/zinc/88/42/14/572884214.db2.gz	FPVXEURFCCNCGP-TWTPFVCWSA-N	0	0	165.192	0.800	10	30		ACEERN
COC(=O)C[C@H](C)N[C@H](C)C#N	307968703	572884273	/nfs/dbraw/zinc/88/42/73/572884273.db2.gz	VICLAVNHKNSKIC-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
C=C(C)CC(=O)N[C@H](CC)CO	308160500	572884310	/nfs/dbraw/zinc/88/43/10/572884310.db2.gz	RDZYZLCHGOXORH-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
C[C@H](CSC1COC1)/C(N)=N/O	86195262	572884321	/nfs/dbraw/zinc/88/43/21/572884321.db2.gz	QBNIRKPOIDDBBO-RXMQYKEDSA-N	0	0	190.268	0.501	10	30		ACEERN
C[C@H](C/C(N)=N/O)SC1COC1	86195264	572884329	/nfs/dbraw/zinc/88/43/29/572884329.db2.gz	IZWWULPYIIXZHZ-RXMQYKEDSA-N	0	0	190.268	0.643	10	30		ACEERN
COC1=N[C@@](C)(C=O)C(OC)=N[C@H]1C	75600457	572884371	/nfs/dbraw/zinc/88/43/71/572884371.db2.gz	LMVVOROSBOMCEH-RCOVLWMOSA-N	0	0	198.222	0.436	10	30		ACEERN
C[C@H](C#N)CN[C@H]1CCCNC1=O	50396070	572884372	/nfs/dbraw/zinc/88/43/72/572884372.db2.gz	YKSSFRPRQVBRRD-SFYZADRCSA-N	0	0	181.239	0.014	10	30		ACEERN
N#Cc1cc(=O)[nH]c(-c2ccncc2)n1	75600279	572884387	/nfs/dbraw/zinc/88/43/87/572884387.db2.gz	QQNZQNLKGPNTCO-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
CC[C@H](SC1COC1)/C(N)=N/O	86195269	572884423	/nfs/dbraw/zinc/88/44/23/572884423.db2.gz	BLEAHGSLTJSZII-LURJTMIESA-N	0	0	190.268	0.643	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)n(C)c1	75618764	572888095	/nfs/dbraw/zinc/88/80/95/572888095.db2.gz	XLKRHSOQDUMRTF-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
CC#CCOC(=O)CC[C@H](C)O	307969056	572884472	/nfs/dbraw/zinc/88/44/72/572884472.db2.gz	VTTYVBFKAUAWAX-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
N/C(CCCSC1COC1)=N/O	86195265	572884514	/nfs/dbraw/zinc/88/45/14/572884514.db2.gz	PGMQKHPGMCTFFY-UHFFFAOYSA-N	0	0	190.268	0.645	10	30		ACEERN
CCOC(=O)C(=CO)c1cscn1	75601223	572884517	/nfs/dbraw/zinc/88/45/17/572884517.db2.gz	PIERDRPPAUSOTR-LURJTMIESA-N	0	0	199.231	0.989	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@@H](O)CC	307968822	572884547	/nfs/dbraw/zinc/88/45/47/572884547.db2.gz	FKNDKYCOXOAWSX-BQBZGAKWSA-N	0	0	171.196	0.603	10	30		ACEERN
CC#CCOC(=O)CC[C@@H](C)O	307969055	572884583	/nfs/dbraw/zinc/88/45/83/572884583.db2.gz	VTTYVBFKAUAWAX-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
CC[C@H](C#N)N[C@H]1CCCNC1=O	50395789	572884587	/nfs/dbraw/zinc/88/45/87/572884587.db2.gz	MSXYWLRBJRMYGW-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CSC1COC1)/C(N)=N/O	86195261	572884691	/nfs/dbraw/zinc/88/46/91/572884691.db2.gz	QBNIRKPOIDDBBO-YFKPBYRVSA-N	0	0	190.268	0.501	10	30		ACEERN
COC1=N[C@@](C)(C=O)C(OC)=N[C@@H]1C	75600455	572884704	/nfs/dbraw/zinc/88/47/04/572884704.db2.gz	LMVVOROSBOMCEH-MUWHJKNJSA-N	0	0	198.222	0.436	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)OCC	307968266	572884758	/nfs/dbraw/zinc/88/47/58/572884758.db2.gz	DSPZIRGMQVMUGG-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CC#CCS(=O)(=O)N[C@@H](C)CC	307968798	572884766	/nfs/dbraw/zinc/88/47/66/572884766.db2.gz	FIVCYRBFJPVNKR-QMMMGPOBSA-N	0	0	189.280	0.728	10	30		ACEERN
N#Cc1cc(=O)[nH]c(-c2ccccn2)n1	75600281	572884794	/nfs/dbraw/zinc/88/47/94/572884794.db2.gz	WGZBHPSTKYIKAQ-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
N#CCc1c(C#N)c(N)nc(N)c1C#N	75600296	572884827	/nfs/dbraw/zinc/88/48/27/572884827.db2.gz	WGSIIEKYAHWEEJ-UHFFFAOYSA-N	0	0	198.189	0.055	10	30		ACEERN
COC1=N[C@](C)(C=O)C(OC)=N[C@H]1C	75600461	572884849	/nfs/dbraw/zinc/88/48/49/572884849.db2.gz	LMVVOROSBOMCEH-IMTBSYHQSA-N	0	0	198.222	0.436	10	30		ACEERN
CC[C@H](C#N)N[C@@H]1CCCNC1=O	50395787	572884880	/nfs/dbraw/zinc/88/48/80/572884880.db2.gz	MSXYWLRBJRMYGW-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CCONCc1cc(C)no1	307968807	572884958	/nfs/dbraw/zinc/88/49/58/572884958.db2.gz	FJIABAMIIWMYLT-UHFFFAOYSA-N	0	0	166.180	0.637	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](C)C[C@@H](O)C1	307092045	572884983	/nfs/dbraw/zinc/88/49/83/572884983.db2.gz	RNWRJLYPMZJSKL-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
COC(=O)C[C@@H](C)N[C@@H](C)C#N	307968705	572884988	/nfs/dbraw/zinc/88/49/88/572884988.db2.gz	VICLAVNHKNSKIC-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
CCCCC(=O)N[C@@H](C#N)COC	308168309	572888049	/nfs/dbraw/zinc/88/80/49/572888049.db2.gz	AMAOWXKOHLNRPM-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
C#CCCNC(=O)[C@H](C)OCC	307968267	572885022	/nfs/dbraw/zinc/88/50/22/572885022.db2.gz	DSPZIRGMQVMUGG-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
N#Cc1cc(=O)[nH]c(-c2cccnc2)n1	75600283	572885110	/nfs/dbraw/zinc/88/51/10/572885110.db2.gz	NEMDRDQVHPHVHW-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
C#CCCS(=O)(=O)N(CC)CC	307968106	572885171	/nfs/dbraw/zinc/88/51/71/572885171.db2.gz	DPWBUMQPMQFCMM-UHFFFAOYSA-N	0	0	189.280	0.681	10	30		ACEERN
C=CCNS(=O)(=O)c1cnoc1	307969076	572885273	/nfs/dbraw/zinc/88/52/73/572885273.db2.gz	VVTBFPROVFUESN-UHFFFAOYSA-N	0	0	188.208	0.139	10	30		ACEERN
CCO[C@H](CC)C(=O)OCC#N	307969168	572885281	/nfs/dbraw/zinc/88/52/81/572885281.db2.gz	FROIRCONQPCLRF-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
C[C@@H](C/C(N)=N/O)SC1COC1	86195263	572885287	/nfs/dbraw/zinc/88/52/87/572885287.db2.gz	IZWWULPYIIXZHZ-YFKPBYRVSA-N	0	0	190.268	0.643	10	30		ACEERN
C=CCNC(=O)[C@H](C)CCOC	307972572	572885396	/nfs/dbraw/zinc/88/53/96/572885396.db2.gz	IEHSGIHCVBEXKB-MRVPVSSYSA-N	0	0	171.240	0.961	10	30		ACEERN
C=C(C)CC(=O)NCc1cc[nH]n1	308167815	572885413	/nfs/dbraw/zinc/88/54/13/572885413.db2.gz	ALFDAFSCJNTTQI-UHFFFAOYSA-N	0	0	179.223	0.992	10	30		ACEERN
CC(=O)COC(=O)CSCC#N	307968242	572885421	/nfs/dbraw/zinc/88/54/21/572885421.db2.gz	UUSGOHFBDSSXML-UHFFFAOYSA-N	0	0	187.220	0.375	10	30		ACEERN
COCC(C)(C)[N@H+](C)C[C@@H]1CO1	307968491	572885433	/nfs/dbraw/zinc/88/54/33/572885433.db2.gz	UYWHFHXWENUNLU-MRVPVSSYSA-N	0	0	173.256	0.742	10	30		ACEERN
C=CCCC(C)=NNS(C)(=O)=O	307968245	572885458	/nfs/dbraw/zinc/88/54/58/572885458.db2.gz	UVCNAHAMBUMBRU-UHFFFAOYSA-N	0	0	190.268	0.878	10	30		ACEERN
C[C@H](CC#N)N1C(=O)[C@H]2C[C@H]2C1=O	50391742	572885554	/nfs/dbraw/zinc/88/55/54/572885554.db2.gz	TWOYPLNPNVFAPS-QYNIQEEDSA-N	0	0	178.191	0.293	10	30		ACEERN
Cc1nocc1-c1n[nH]nc1C#N	75618348	572885607	/nfs/dbraw/zinc/88/56/07/572885607.db2.gz	WPJHEWHIIXPIRM-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
N#Cc1n[nH]nc1-c1ncco1	75618527	572885671	/nfs/dbraw/zinc/88/56/71/572885671.db2.gz	NAPZXNFZXWRIHQ-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
CC[C@@H](C#N)N[C@H]1CCCNC1=O	50395788	572885715	/nfs/dbraw/zinc/88/57/15/572885715.db2.gz	MSXYWLRBJRMYGW-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@H]2CCO[C@H]21	307095066	572885722	/nfs/dbraw/zinc/88/57/22/572885722.db2.gz	OOFULNVORZGSAM-IWSPIJDZSA-N	0	0	179.219	0.161	10	30		ACEERN
COCCCC=NNCCOC	307968269	572885741	/nfs/dbraw/zinc/88/57/41/572885741.db2.gz	DTBYGKUSVGIUMP-UHFFFAOYSA-N	0	0	174.244	0.635	10	30		ACEERN
Cc1nc(C)c(-c2n[nH]nc2C#N)o1	75618549	572885807	/nfs/dbraw/zinc/88/58/07/572885807.db2.gz	AEDPDWGZJWMIOO-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
C#CC#C[C@@H](O)/C=C\COC(C)=O	308168132	572885809	/nfs/dbraw/zinc/88/58/09/572885809.db2.gz	STUNIMRBEDSNIJ-ONRRBMGISA-N	0	0	178.187	0.103	10	30		ACEERN
CCOCCC=NNCCOC	308167330	572885818	/nfs/dbraw/zinc/88/58/18/572885818.db2.gz	VGBBCEUSWKZQPA-UHFFFAOYSA-N	0	0	174.244	0.635	10	30		ACEERN
N#Cc1n[nH]nc1-c1c[nH]cn1	75618447	572885830	/nfs/dbraw/zinc/88/58/30/572885830.db2.gz	ATIIQGYLDLZROI-UHFFFAOYSA-N	0	0	160.140	0.066	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@H](C)C(C)C	308167068	572885832	/nfs/dbraw/zinc/88/58/32/572885832.db2.gz	YCJCPEQBLGOOKM-IUCAKERBSA-N	0	0	185.267	0.942	10	30		ACEERN
O=C(C#CCO)Oc1ccccc1	221625834	572885868	/nfs/dbraw/zinc/88/58/68/572885868.db2.gz	OBYQWOSPMDSZRA-UHFFFAOYSA-N	0	0	176.171	0.588	10	30		ACEERN
CCC[C@@](C)(O)C(=O)OCC#N	307968557	572885869	/nfs/dbraw/zinc/88/58/69/572885869.db2.gz	FBBRIQYGSBQLJV-MRVPVSSYSA-N	0	0	171.196	0.604	10	30		ACEERN
C#C[C@@H](O)/C=C\COC(C)(C)C#C	308166601	572885913	/nfs/dbraw/zinc/88/59/13/572885913.db2.gz	RKSVIUVKRKNRKR-GQYWMQPJSA-N	0	0	178.231	0.965	10	30		ACEERN
Cc1c[nH]nc1-c1n[nH]nc1C#N	75618904	572885965	/nfs/dbraw/zinc/88/59/65/572885965.db2.gz	ZICQGOZEQHGEEX-UHFFFAOYSA-N	0	0	174.167	0.375	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@H](O)CC	307968823	572885987	/nfs/dbraw/zinc/88/59/87/572885987.db2.gz	FKNDKYCOXOAWSX-NKWVEPMBSA-N	0	0	171.196	0.603	10	30		ACEERN
CCO[C@@H](CC)C(=O)OCC#N	307969169	572886001	/nfs/dbraw/zinc/88/60/01/572886001.db2.gz	FROIRCONQPCLRF-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
CC[C@H](O)C(=O)O[C@@H](C#N)CC	307968825	572886036	/nfs/dbraw/zinc/88/60/36/572886036.db2.gz	FKNDKYCOXOAWSX-RQJHMYQMSA-N	0	0	171.196	0.603	10	30		ACEERN
Cc1ncc(-c2n[nH]nc2C#N)o1	75618545	572886043	/nfs/dbraw/zinc/88/60/43/572886043.db2.gz	RMOIQCZZKUAYQD-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
C#CC#C[C@H](O)/C=C\COC(C)=O	308168125	572886073	/nfs/dbraw/zinc/88/60/73/572886073.db2.gz	STUNIMRBEDSNIJ-BXKUYDPTSA-N	0	0	178.187	0.103	10	30		ACEERN
Cc1cn(C)nc1-c1n[nH]nc1C#N	75618907	572886076	/nfs/dbraw/zinc/88/60/76/572886076.db2.gz	WCFNWDQGDAZWPB-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
CC[C@@H](SC1COC1)/C(N)=N/O	86195270	572886086	/nfs/dbraw/zinc/88/60/86/572886086.db2.gz	BLEAHGSLTJSZII-ZCFIWIBFSA-N	0	0	190.268	0.643	10	30		ACEERN
Cc1noc(-c2n[nH]nc2C#N)n1	75618561	572886123	/nfs/dbraw/zinc/88/61/23/572886123.db2.gz	YDVPJBZMYDCRMG-UHFFFAOYSA-N	0	0	176.139	0.035	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccsn1	75618597	572886135	/nfs/dbraw/zinc/88/61/35/572886135.db2.gz	MXOCYKRQAJSUIM-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
N#Cc1n[nH]nc1-c1cc[nH]c1	75618748	572886208	/nfs/dbraw/zinc/88/62/08/572886208.db2.gz	NJCBOLXKWIIAGH-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H](O)CC	307968824	572886228	/nfs/dbraw/zinc/88/62/28/572886228.db2.gz	FKNDKYCOXOAWSX-RNFRBKRXSA-N	0	0	171.196	0.603	10	30		ACEERN
Cc1cnc(-c2n[nH]nc2C#N)cn1	75618801	572886235	/nfs/dbraw/zinc/88/62/35/572886235.db2.gz	BYNIIRQLIWRKGH-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)cn1C	75618485	572886262	/nfs/dbraw/zinc/88/62/62/572886262.db2.gz	WSMBAUWNNNBOOW-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
CCN(C)N=Cc1cnccn1	307968648	572886328	/nfs/dbraw/zinc/88/63/28/572886328.db2.gz	FHYISXKZUDJBJQ-UHFFFAOYSA-N	0	0	164.212	0.762	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCO[C@H]1CC	308168288	572886393	/nfs/dbraw/zinc/88/63/93/572886393.db2.gz	ALNKKNJFQPYFJL-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
Cn1cccc1-c1n[nH]nc1C#N	75618755	572886409	/nfs/dbraw/zinc/88/64/09/572886409.db2.gz	IYTFOAQTKNENTO-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
Cc1nnc(-c2n[nH]nc2C#N)o1	75618567	572886414	/nfs/dbraw/zinc/88/64/14/572886414.db2.gz	PMWQABFGYAXRBX-UHFFFAOYSA-N	0	0	176.139	0.035	10	30		ACEERN
C#CCONC(=O)/C=C/C=C\C	307969144	572886443	/nfs/dbraw/zinc/88/64/43/572886443.db2.gz	FPVXEURFCCNCGP-AIJKMKQJSA-N	0	0	165.192	0.800	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccon1	75618356	572886478	/nfs/dbraw/zinc/88/64/78/572886478.db2.gz	LUTAETJCMVTNDD-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)ncn1	75618828	572886537	/nfs/dbraw/zinc/88/65/37/572886537.db2.gz	IOTCZVBEEOGSDV-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
COC(=O)C[C@H](C)N[C@@H](C)C#N	307968702	572886521	/nfs/dbraw/zinc/88/65/21/572886521.db2.gz	VICLAVNHKNSKIC-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
COCCON=C(N)CC(C)C	307968268	572886642	/nfs/dbraw/zinc/88/66/42/572886642.db2.gz	DSVNQFRRFJIMSO-UHFFFAOYSA-N	0	0	174.244	0.968	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)no1	75618365	572886647	/nfs/dbraw/zinc/88/66/47/572886647.db2.gz	AVHKIMUHNQRUNR-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccc[nH]1	75618746	572886695	/nfs/dbraw/zinc/88/66/95/572886695.db2.gz	UTYLNHZTUWWSDJ-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N#Cc1n[nH]nc1-c1cncs1	75618511	572886710	/nfs/dbraw/zinc/88/67/10/572886710.db2.gz	GAYQOPCYOZGERH-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)on1	75618359	572886743	/nfs/dbraw/zinc/88/67/43/572886743.db2.gz	UGYHIUYUHOLVIG-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
COC(=O)C[C@@H](C)N[C@H](C)C#N	307968704	572886798	/nfs/dbraw/zinc/88/67/98/572886798.db2.gz	VICLAVNHKNSKIC-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
COCOC[C@H](C)CC=O	196575619	572886801	/nfs/dbraw/zinc/88/68/01/572886801.db2.gz	YKVLMEROYMMBHT-SSDOTTSWSA-N	0	0	146.186	0.832	10	30		ACEERN
CC#C[C@H](O)c1cncn1C	307050332	572886812	/nfs/dbraw/zinc/88/68/12/572886812.db2.gz	RDUASDMRJRXMDL-QMMMGPOBSA-N	0	0	150.181	0.477	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)c(C)[nH]1	75618474	572886821	/nfs/dbraw/zinc/88/68/21/572886821.db2.gz	XQAYCOHLAAVTJB-UHFFFAOYSA-N	0	0	188.194	0.683	10	30		ACEERN
C[C@@H](CC#N)N1C(=O)[C@H]2C[C@H]2C1=O	50391740	572886864	/nfs/dbraw/zinc/88/68/64/572886864.db2.gz	TWOYPLNPNVFAPS-LYFYHCNISA-N	0	0	178.191	0.293	10	30		ACEERN
COCC#C/C(C)=C/CO	221631665	572886899	/nfs/dbraw/zinc/88/68/99/572886899.db2.gz	MDDLAHMRLWVXJR-VMPITWQZSA-N	0	0	140.182	0.575	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCO[C@@H]1CC	308168295	572886941	/nfs/dbraw/zinc/88/69/41/572886941.db2.gz	ALNKKNJFQPYFJL-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
Cn1ccc(-c2n[nH]nc2C#N)n1	75618377	572886957	/nfs/dbraw/zinc/88/69/57/572886957.db2.gz	NEGIHEBKGSFRQQ-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
Cc1cnc(-c2n[nH]nc2C#N)o1	75618538	572886979	/nfs/dbraw/zinc/88/69/79/572886979.db2.gz	MFEVCKKAGUPAKL-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)no1	75618563	572886997	/nfs/dbraw/zinc/88/69/97/572886997.db2.gz	ZJHLDBYCCRQVRC-UHFFFAOYSA-N	0	0	176.139	0.035	10	30		ACEERN
Cc1n[nH]c(C)c1-c1n[nH]nc1C#N	75618924	572887046	/nfs/dbraw/zinc/88/70/46/572887046.db2.gz	NHAPVYMOHULMQI-UHFFFAOYSA-N	0	0	188.194	0.683	10	30		ACEERN
CN(C)[C@H](C#N)C[C@@H](C#N)N(C)C	118811661	572887095	/nfs/dbraw/zinc/88/70/95/572887095.db2.gz	GRFVBTZWMQQXNE-IUCAKERBSA-N	0	0	180.255	0.284	10	30		ACEERN
Cc1c(-c2n[nH]nc2C#N)cnn1C	75618922	572887114	/nfs/dbraw/zinc/88/71/14/572887114.db2.gz	BFRCHXGFKTZMBM-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccns1	75618603	572887115	/nfs/dbraw/zinc/88/71/15/572887115.db2.gz	SYKPFAKOZJNYDH-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)nn1C	75618894	572887139	/nfs/dbraw/zinc/88/71/39/572887139.db2.gz	PICUYDLNNXGLAC-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H](O)CC	307970415	572887175	/nfs/dbraw/zinc/88/71/75/572887175.db2.gz	GSKPVBXNMSNALL-SFYZADRCSA-N	0	0	169.224	0.285	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)c[nH]1	75618750	572887210	/nfs/dbraw/zinc/88/72/10/572887210.db2.gz	WEZMHHPBTDMWQS-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
CC(C)OCCC(=O)N[C@H](C)C#N	308167932	572887234	/nfs/dbraw/zinc/88/72/34/572887234.db2.gz	YGQCICDEMSPNIK-MRVPVSSYSA-N	0	0	184.239	0.830	10	30		ACEERN
Cc1noc(C)c1-c1n[nH]nc1C#N	75619151	572887249	/nfs/dbraw/zinc/88/72/49/572887249.db2.gz	VYSCTSBEVACHGG-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
Cn1nccc1-c1n[nH]nc1C#N	75618385	572887262	/nfs/dbraw/zinc/88/72/62/572887262.db2.gz	ISLXMSLCTQSMBC-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
C#CCOC(=O)[C@H]1CCO[C@H]1CC	308168292	572887264	/nfs/dbraw/zinc/88/72/64/572887264.db2.gz	ALNKKNJFQPYFJL-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
N#Cc1n[nH]nc1-c1cn2[nH]ccc2n1	75619114	572887300	/nfs/dbraw/zinc/88/73/00/572887300.db2.gz	GYEXEXKLVOPPPA-UHFFFAOYSA-N	0	0	199.177	0.319	10	30		ACEERN
C#CC(=O)N(CC)C[C@H](C)C#N	307969861	572887318	/nfs/dbraw/zinc/88/73/18/572887318.db2.gz	GDZINSNEOARSQG-MRVPVSSYSA-N	0	0	164.208	0.628	10	30		ACEERN
Cc1cnn(C)c1-c1n[nH]nc1C#N	75618912	572887332	/nfs/dbraw/zinc/88/73/32/572887332.db2.gz	XKVZLQORQMWPLX-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
C=CCC(=O)OCC(=O)OCC	307969565	572887335	/nfs/dbraw/zinc/88/73/35/572887335.db2.gz	GBDGXIYUPVKCGP-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
C=CCN(CC=C)C(=O)C1COC1	308167778	572887338	/nfs/dbraw/zinc/88/73/38/572887338.db2.gz	AKBCIJMSZRJMJN-UHFFFAOYSA-N	0	0	181.235	0.833	10	30		ACEERN
Cc1oncc1-c1n[nH]nc1C#N	75618345	572887349	/nfs/dbraw/zinc/88/73/49/572887349.db2.gz	NUHVNFMZDGJWIY-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CCC=O	307970440	572887360	/nfs/dbraw/zinc/88/73/60/572887360.db2.gz	WULMHMSBHSURJJ-QMMMGPOBSA-N	0	0	167.208	0.446	10	30		ACEERN
Cc1onc(-c2n[nH]nc2C#N)c1C	75618363	572887384	/nfs/dbraw/zinc/88/73/84/572887384.db2.gz	AZFNYRCZFXVNQZ-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
C#C[C@H](O)/C=C\COC(C)(C)C#C	308166600	572887386	/nfs/dbraw/zinc/88/73/86/572887386.db2.gz	RKSVIUVKRKNRKR-DMEOUFDRSA-N	0	0	178.231	0.965	10	30		ACEERN
Cc1[nH]cnc1-c1n[nH]nc1C#N	75618471	572887429	/nfs/dbraw/zinc/88/74/29/572887429.db2.gz	XMTSXNGBOFIOOV-UHFFFAOYSA-N	0	0	174.167	0.375	10	30		ACEERN
N#Cc1n[nH]nc1-c1ncsn1	75618574	572887466	/nfs/dbraw/zinc/88/74/66/572887466.db2.gz	ZLMVJJKADAPYLY-UHFFFAOYSA-N	0	0	178.180	0.195	10	30		ACEERN
Cc1coc(-c2n[nH]nc2C#N)n1	75618541	572887596	/nfs/dbraw/zinc/88/75/96/572887596.db2.gz	QFXFFMLZTNJZLJ-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
Cn1cnc(-c2n[nH]nc2C#N)c1	75618452	572887622	/nfs/dbraw/zinc/88/76/22/572887622.db2.gz	VICBGRQNIUAAJE-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
Cc1ocnc1-c1n[nH]nc1C#N	75618553	572887629	/nfs/dbraw/zinc/88/76/29/572887629.db2.gz	WXIAKRBBANWRMH-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
N#Cc1n[nH]nc1-c1cocn1	75618536	572887685	/nfs/dbraw/zinc/88/76/85/572887685.db2.gz	OBSGKAZCFMRPNP-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
CCn1nnnc1SCCC#N	307969581	572887772	/nfs/dbraw/zinc/88/77/72/572887772.db2.gz	GBUMCCDFQUSJSL-UHFFFAOYSA-N	0	0	183.240	0.699	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)ns1	75618588	572887789	/nfs/dbraw/zinc/88/77/89/572887789.db2.gz	RLQPBJJBNYBUFA-UHFFFAOYSA-N	0	0	192.207	0.503	10	30		ACEERN
C#CCOc1ccncc1C#N	307009074	572887810	/nfs/dbraw/zinc/88/78/10/572887810.db2.gz	HZTCBCDZIVBKRJ-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
Cc1[nH]nc(-c2n[nH]nc2C#N)c1C	75618900	572887833	/nfs/dbraw/zinc/88/78/33/572887833.db2.gz	GTQUCXLFGSSXCO-UHFFFAOYSA-N	0	0	188.194	0.683	10	30		ACEERN
CC[C@@](C)(NCCC#N)C(N)=O	307970462	572887878	/nfs/dbraw/zinc/88/78/78/572887878.db2.gz	WVVYMDXHVUQQEE-MRVPVSSYSA-N	0	0	169.228	0.144	10	30		ACEERN
C#CC(=O)N(CC)C[C@@H](C)C#N	307969862	572887891	/nfs/dbraw/zinc/88/78/91/572887891.db2.gz	GDZINSNEOARSQG-QMMMGPOBSA-N	0	0	164.208	0.628	10	30		ACEERN
CN(C)[C@@H](C#N)C[C@H](C#N)N(C)C	118811667	572887936	/nfs/dbraw/zinc/88/79/36/572887936.db2.gz	GRFVBTZWMQQXNE-RKDXNWHRSA-N	0	0	180.255	0.284	10	30		ACEERN
N#Cc1n[nH]nc1-c1cccnn1	75618805	572887974	/nfs/dbraw/zinc/88/79/74/572887974.db2.gz	GMMBBWPMNKYIQM-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
C#CCON[C@@H](C)c1cc[nH]n1	307969446	572887979	/nfs/dbraw/zinc/88/79/79/572887979.db2.gz	FVGYFYVHUXHSPD-ZETCQYMHSA-N	0	0	165.196	0.625	10	30		ACEERN
CC/C=C/C[C@H](O)[C@H](O)CC#N	307977986	572888017	/nfs/dbraw/zinc/88/80/17/572888017.db2.gz	KETUIRFEZFYCIC-DXMIZCBPSA-N	0	0	169.224	0.978	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H](O)CC	307970416	572888089	/nfs/dbraw/zinc/88/80/89/572888089.db2.gz	GSKPVBXNMSNALL-YUMQZZPRSA-N	0	0	169.224	0.285	10	30		ACEERN
CN[C@@H](C#N)CCSC1COC1	86195767	572888100	/nfs/dbraw/zinc/88/81/00/572888100.db2.gz	ODYKQBPAIJHLLL-SSDOTTSWSA-N	0	0	186.280	0.620	10	30		ACEERN
C#CC(C)(C)N(C)C(=O)COC	308168444	572888108	/nfs/dbraw/zinc/88/81/08/572888108.db2.gz	VODWNQFVQHMDSC-UHFFFAOYSA-N	0	0	169.224	0.503	10	30		ACEERN
C=CC[C@@H]1[C@H](O)[C@H]2CC[C@@H]1[C@H]2O	307067625	572888144	/nfs/dbraw/zinc/88/81/44/572888144.db2.gz	SUZMMEVMZQNTFX-GENCIFFESA-N	0	0	168.236	0.940	10	30		ACEERN
N#Cc1n[nH]nc1-c1cnsc1	75618600	572888183	/nfs/dbraw/zinc/88/81/83/572888183.db2.gz	DPEZXDSTSQDNTE-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
CN(C)[C@H](C#N)C[C@H](C#N)N(C)C	118811664	572888313	/nfs/dbraw/zinc/88/83/13/572888313.db2.gz	GRFVBTZWMQQXNE-DTORHVGOSA-N	0	0	180.255	0.284	10	30		ACEERN
N#Cc1n[nH]nc1-c1cnccn1	75618795	572888315	/nfs/dbraw/zinc/88/83/15/572888315.db2.gz	NSTUKSMJXJHJLL-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
C#C[C@]1(O)CCN(CC(=C)Cl)C1	307060586	572888348	/nfs/dbraw/zinc/88/83/48/572888348.db2.gz	JUPJFPWYKPIVAH-VIFPVBQESA-N	0	0	185.654	0.809	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)co1	75618557	572888375	/nfs/dbraw/zinc/88/83/75/572888375.db2.gz	URNUNAPUECMTPJ-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
CC(CCO)N=Nc1nccn1C	308168975	572888379	/nfs/dbraw/zinc/88/83/79/572888379.db2.gz	YPAMDAAXGCZJMY-UHFFFAOYSA-N	0	0	182.227	0.590	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H](O)CC	307970414	572888384	/nfs/dbraw/zinc/88/83/84/572888384.db2.gz	GSKPVBXNMSNALL-JGVFFNPUSA-N	0	0	169.224	0.285	10	30		ACEERN
COCCCON[C@H](C)CC#N	307969464	572888387	/nfs/dbraw/zinc/88/83/87/572888387.db2.gz	FWFQKVDYTSIYGH-MRVPVSSYSA-N	0	0	172.228	0.846	10	30		ACEERN
N#Cc1n[nH]nc1-c1cscn1	75618512	572888412	/nfs/dbraw/zinc/88/84/12/572888412.db2.gz	CCMASKHJRPMMKX-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
N#C[C@@H](CSC1COC1)NC1CC1	86195723	572888427	/nfs/dbraw/zinc/88/84/27/572888427.db2.gz	PHALVISNJMQDPC-QMMMGPOBSA-N	0	0	198.291	0.763	10	30		ACEERN
Cc1nsnc1-c1n[nH]nc1C#N	75618592	572888974	/nfs/dbraw/zinc/88/89/74/572888974.db2.gz	RXXJRLIYBCTRGQ-UHFFFAOYSA-N	0	0	192.207	0.503	10	30		ACEERN
CCOCCCCOS(C)(=O)=O	118793514	572888559	/nfs/dbraw/zinc/88/85/59/572888559.db2.gz	PEMBORPGYDUURX-UHFFFAOYSA-N	0	0	196.268	0.779	10	30		ACEERN
C=CCOCC[NH2+]C[C@@H](C)C(=O)[O-]	308170529	572888562	/nfs/dbraw/zinc/88/85/62/572888562.db2.gz	CISFXJHWQDQOSH-MRVPVSSYSA-N	0	0	187.239	0.499	10	30		ACEERN
C=CCC(=O)O[C@H](C)C(=O)NCC	308169359	572888599	/nfs/dbraw/zinc/88/85/99/572888599.db2.gz	ARTPVQGURIXNAS-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
CN[C@@](C)(C#N)CSC1COC1	86195690	572888632	/nfs/dbraw/zinc/88/86/32/572888632.db2.gz	WAYUPTOLBHDFSB-QMMMGPOBSA-N	0	0	186.280	0.620	10	30		ACEERN
C=CCOCCNc1n[nH]c(N)n1	308169967	572888664	/nfs/dbraw/zinc/88/86/64/572888664.db2.gz	CCYJXKSQWHVHDY-UHFFFAOYSA-N	0	0	183.215	0.001	10	30		ACEERN
N#Cc1n[nH]nc1-c1cc[nH]n1	75618369	572888719	/nfs/dbraw/zinc/88/87/19/572888719.db2.gz	BOMSWADCUIPQGF-UHFFFAOYSA-N	0	0	160.140	0.066	10	30		ACEERN
C#CCON=C1N[C@H]2CCCC[C@H]2N1	307008894	572888727	/nfs/dbraw/zinc/88/87/27/572888727.db2.gz	HHTYZURGPJACOB-DTORHVGOSA-N	0	0	193.250	0.411	10	30		ACEERN
COCCCNN=C(C)CCO	307969470	572888738	/nfs/dbraw/zinc/88/87/38/572888738.db2.gz	FXGDMNYEWQMGTI-UHFFFAOYSA-N	0	0	174.244	0.371	10	30		ACEERN
Cc1ccc(-c2n[nH]nc2C#N)nn1	75618808	572888752	/nfs/dbraw/zinc/88/87/52/572888752.db2.gz	BMQZHLVMHZTMBX-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
CC/C=C/C(=O)N[C@@H](C#N)COC	308169954	572888768	/nfs/dbraw/zinc/88/87/68/572888768.db2.gz	BACLMVMOSCTTBC-ZJELKQJVSA-N	0	0	182.223	0.607	10	30		ACEERN
Cc1ncoc1-c1n[nH]nc1C#N	75618548	572888775	/nfs/dbraw/zinc/88/87/75/572888775.db2.gz	RKOLEHKXHSRXAZ-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
CC(C)[C@H](CO)C(=O)N[C@@H](C)C#N	308169025	572888783	/nfs/dbraw/zinc/88/87/83/572888783.db2.gz	YQHCRANJCDYLDY-YUMQZZPRSA-N	0	0	184.239	0.279	10	30		ACEERN
C=CCCCNC(=O)C1COC1	307969278	572888796	/nfs/dbraw/zinc/88/87/96/572888796.db2.gz	WAZINSSRNJBABO-UHFFFAOYSA-N	0	0	169.224	0.715	10	30		ACEERN
Cn1cc(-c2n[nH]nc2C#N)cn1	75618380	572888824	/nfs/dbraw/zinc/88/88/24/572888824.db2.gz	RPOBVTNCRKILRH-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
N#Cc1n[nH]nc1-c1nccs1	75618499	572888833	/nfs/dbraw/zinc/88/88/33/572888833.db2.gz	WAVWBZRENXTTGE-UHFFFAOYSA-N	0	0	177.192	0.800	10	30		ACEERN
CSCCCN=Nc1nc[nH]n1	308169835	572888843	/nfs/dbraw/zinc/88/88/43/572888843.db2.gz	WFQXAURDBDCYBG-UHFFFAOYSA-N	0	0	185.256	0.956	10	30		ACEERN
N#Cc1n[nH]nc1-c1ncns1	75618577	572888864	/nfs/dbraw/zinc/88/88/64/572888864.db2.gz	KFYWUGNWUBETOH-UHFFFAOYSA-N	0	0	178.180	0.195	10	30		ACEERN
CN[C@H](C#N)CCSC1COC1	86195766	572888874	/nfs/dbraw/zinc/88/88/74/572888874.db2.gz	ODYKQBPAIJHLLL-ZETCQYMHSA-N	0	0	186.280	0.620	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)c(C)o1	75618559	572888879	/nfs/dbraw/zinc/88/88/79/572888879.db2.gz	PYQSIJBZNUUIMF-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
Cn1cncc1-c1n[nH]nc1C#N	75618450	572888898	/nfs/dbraw/zinc/88/88/98/572888898.db2.gz	YFGXHUPVZMGCHS-UHFFFAOYSA-N	0	0	174.167	0.077	10	30		ACEERN
C=CCO[C@H](C)C[NH2+][C@@H](C)C(=O)[O-]	308168600	572888903	/nfs/dbraw/zinc/88/89/03/572888903.db2.gz	BPRWBHNXQXLTOZ-SFYZADRCSA-N	0	0	187.239	0.640	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccccn1	75619190	572888988	/nfs/dbraw/zinc/88/89/88/572888988.db2.gz	YNJMIMDLXGVWFY-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
CC(C)[C@@H](CO)C(=O)N[C@H](C)C#N	308169017	572888917	/nfs/dbraw/zinc/88/89/17/572888917.db2.gz	YQHCRANJCDYLDY-HTQZYQBOSA-N	0	0	184.239	0.279	10	30		ACEERN
COCCON=Cc1csnn1	307969475	572888927	/nfs/dbraw/zinc/88/89/27/572888927.db2.gz	FXLHCVUKFNHPKZ-UHFFFAOYSA-N	0	0	187.224	0.535	10	30		ACEERN
CC(C)[C@@H](CO)C(=O)N[C@@H](C)C#N	308169019	572889099	/nfs/dbraw/zinc/88/90/99/572889099.db2.gz	YQHCRANJCDYLDY-JGVFFNPUSA-N	0	0	184.239	0.279	10	30		ACEERN
N#Cc1n[nH]nc1-c1cnoc1	75618351	572889146	/nfs/dbraw/zinc/88/91/46/572889146.db2.gz	FCVQVENABZXNRA-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CCC=O	307970439	572889147	/nfs/dbraw/zinc/88/91/47/572889147.db2.gz	WULMHMSBHSURJJ-MRVPVSSYSA-N	0	0	167.208	0.446	10	30		ACEERN
C#CCON[C@H](C)c1cc[nH]n1	307969445	572889153	/nfs/dbraw/zinc/88/91/53/572889153.db2.gz	FVGYFYVHUXHSPD-SSDOTTSWSA-N	0	0	165.196	0.625	10	30		ACEERN
C[C@H](C#N)N(C)CCCCC(N)=O	308170459	572889937	/nfs/dbraw/zinc/88/99/37/572889937.db2.gz	CHCQBYSHMITISD-MRVPVSSYSA-N	0	0	183.255	0.486	10	30		ACEERN
N#Cc1n[nH]nc1-c1cn[nH]c1	75618372	572889220	/nfs/dbraw/zinc/88/92/20/572889220.db2.gz	RCKJXWKDWNYOAV-UHFFFAOYSA-N	0	0	160.140	0.066	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)n[nH]1	75618890	572889225	/nfs/dbraw/zinc/88/92/25/572889225.db2.gz	YIMWGXZJDMNFMD-UHFFFAOYSA-N	0	0	174.167	0.375	10	30		ACEERN
C#CCNC(=O)[C@@H](CC)OCC	307970139	572889244	/nfs/dbraw/zinc/88/92/44/572889244.db2.gz	GMOAJYYLAUWPSN-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
Cc1ccn(C)c1-c1n[nH]nc1C#N	75618760	572889251	/nfs/dbraw/zinc/88/92/51/572889251.db2.gz	AIERQPQRQUMSCU-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccncn1	75618820	572889257	/nfs/dbraw/zinc/88/92/57/572889257.db2.gz	CZDRWRZQJVQMCE-UHFFFAOYSA-N	0	0	172.151	0.133	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)oc1C	75618543	572889280	/nfs/dbraw/zinc/88/92/80/572889280.db2.gz	KLEVEAHFKBBPHN-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
CC(C)c1n[nH]nc1C#N	75619224	572889300	/nfs/dbraw/zinc/88/93/00/572889300.db2.gz	JBWMXIFNJBWPKJ-UHFFFAOYSA-N	0	0	136.158	0.800	10	30		ACEERN
CCN[C@H](C#N)CSC1COC1	86195734	572889303	/nfs/dbraw/zinc/88/93/03/572889303.db2.gz	AGPNNJNTLIQDMS-SSDOTTSWSA-N	0	0	186.280	0.620	10	30		ACEERN
CC(C)(C)CC=NNCC(N)=O	307969291	572889308	/nfs/dbraw/zinc/88/93/08/572889308.db2.gz	WCCFIJDPOKUUHV-UHFFFAOYSA-N	0	0	171.244	0.483	10	30		ACEERN
C#CCN(C)C(=O)[C@H](CO)C(C)C	308170174	572889322	/nfs/dbraw/zinc/88/93/22/572889322.db2.gz	ZFBAASMQYKFRGA-SECBINFHSA-N	0	0	183.251	0.343	10	30		ACEERN
Cc1ncc(-c2n[nH]nc2C#N)n1C	75618488	572889376	/nfs/dbraw/zinc/88/93/76/572889376.db2.gz	VMGWCBGPSVLJJO-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
CC/C=C\C[C@H](O)[C@H](O)CC#N	307977987	572889398	/nfs/dbraw/zinc/88/93/98/572889398.db2.gz	KETUIRFEZFYCIC-HNRDENNGSA-N	0	0	169.224	0.978	10	30		ACEERN
C#C[C@H](C)OC(=O)COCCC	307974465	572895653	/nfs/dbraw/zinc/89/56/53/572895653.db2.gz	JSKIMPNKLDYHSH-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
Cc1nonc1-c1n[nH]nc1C#N	75618570	572889427	/nfs/dbraw/zinc/88/94/27/572889427.db2.gz	KEPBHGMCTKJGLA-UHFFFAOYSA-N	0	0	176.139	0.035	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@H](O)CC	307970413	572889452	/nfs/dbraw/zinc/88/94/52/572889452.db2.gz	GSKPVBXNMSNALL-HTQZYQBOSA-N	0	0	169.224	0.285	10	30		ACEERN
C=C1CCCN(C(=O)[C@@H](C)O)C1	307005076	572889455	/nfs/dbraw/zinc/88/94/55/572889455.db2.gz	KBKQKXUDLSDDMZ-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
Cc1nccc(-c2n[nH]nc2C#N)n1	75618822	572889475	/nfs/dbraw/zinc/88/94/75/572889475.db2.gz	QIKPWDZOWOCACF-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)n(C)n1	75618888	572889995	/nfs/dbraw/zinc/88/99/95/572889995.db2.gz	UHLSBGBVVAIOBD-UHFFFAOYSA-N	0	0	188.194	0.385	10	30		ACEERN
C#CCON[C@H]1CCOC[C@H]1C	307099169	572889521	/nfs/dbraw/zinc/88/95/21/572889521.db2.gz	FPRNFHVPVNTOIR-BDAKNGLRSA-N	0	0	169.224	0.566	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+][C@@H](C)C(=O)[O-]	308168601	572889562	/nfs/dbraw/zinc/88/95/62/572889562.db2.gz	BPRWBHNXQXLTOZ-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
C=CCN(C)CC(=O)N(C)C(C)C	308170138	572890517	/nfs/dbraw/zinc/89/05/17/572890517.db2.gz	ZCWHDOGVAYKNGI-UHFFFAOYSA-N	0	0	184.283	0.971	10	30		ACEERN
C=CCC(=O)O[C@@H](C)C(=O)NCC	308169360	572889580	/nfs/dbraw/zinc/88/95/80/572889580.db2.gz	ARTPVQGURIXNAS-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCN(CC)C(=O)CNC(C)=O	308169931	572889587	/nfs/dbraw/zinc/88/95/87/572889587.db2.gz	AZRXDMUPVGBOAC-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
C#CCN(C)C(=O)[C@H](CC)OC	307970144	572889591	/nfs/dbraw/zinc/88/95/91/572889591.db2.gz	GMRQEFIWHAKECJ-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
Cc1cc(-c2n[nH]nc2C#N)cn1C	75618771	572889652	/nfs/dbraw/zinc/88/96/52/572889652.db2.gz	WBBLZABHWNYHTG-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](CC)OC	307970143	572889656	/nfs/dbraw/zinc/88/96/56/572889656.db2.gz	GMRQEFIWHAKECJ-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
CO[C@@H](C)C(C)=Nn1cncn1	308169783	572889675	/nfs/dbraw/zinc/88/96/75/572889675.db2.gz	WDVRVVZZSBMRRH-ZETCQYMHSA-N	0	0	168.200	0.537	10	30		ACEERN
N#CCCCNC(=O)OCCO	86231907	572897345	/nfs/dbraw/zinc/89/73/45/572897345.db2.gz	HGUKYANIDBLDAS-UHFFFAOYSA-N	0	0	172.184	0.009	10	30		ACEERN
N#C[C@H](CSC1COC1)NC1CC1	86195722	572889681	/nfs/dbraw/zinc/88/96/81/572889681.db2.gz	PHALVISNJMQDPC-MRVPVSSYSA-N	0	0	198.291	0.763	10	30		ACEERN
N#Cc1n[nH]nc1-c1cn2cc[nH]c2n1	75618665	572889683	/nfs/dbraw/zinc/88/96/83/572889683.db2.gz	HZQTXDZQQAKVDH-UHFFFAOYSA-N	0	0	199.177	0.319	10	30		ACEERN
Cc1nccc([C@@H](O)CCC=O)n1	308169315	572889823	/nfs/dbraw/zinc/88/98/23/572889823.db2.gz	BXFWHUVDSJXSHP-VIFPVBQESA-N	0	0	180.207	0.798	10	30		ACEERN
COCCCON[C@@H](C)CC#N	307969465	572889711	/nfs/dbraw/zinc/88/97/11/572889711.db2.gz	FWFQKVDYTSIYGH-QMMMGPOBSA-N	0	0	172.228	0.846	10	30		ACEERN
C#C[C@H](C)N(C)CC1OCCO1	307076944	572889738	/nfs/dbraw/zinc/88/97/38/572889738.db2.gz	FYAKMTIERWAPCY-QMMMGPOBSA-N	0	0	169.224	0.313	10	30		ACEERN
Cc1nc(-c2n[nH]nc2C#N)c[nH]1	75618466	572889777	/nfs/dbraw/zinc/88/97/77/572889777.db2.gz	YIMUNVUSEWNKDR-UHFFFAOYSA-N	0	0	174.167	0.375	10	30		ACEERN
Cc1nsc(-c2n[nH]nc2C#N)n1	75618585	572889804	/nfs/dbraw/zinc/88/98/04/572889804.db2.gz	PMHVNQPBZMMALY-UHFFFAOYSA-N	0	0	192.207	0.503	10	30		ACEERN
C=CCO[C@H](C)CNC(=O)CC#N	308169312	572889805	/nfs/dbraw/zinc/88/98/05/572889805.db2.gz	BXFAOOAIIXDZNI-MRVPVSSYSA-N	0	0	182.223	0.607	10	30		ACEERN
CC[C@](C)(NCCC#N)C(N)=O	307970463	572889808	/nfs/dbraw/zinc/88/98/08/572889808.db2.gz	WVVYMDXHVUQQEE-QMMMGPOBSA-N	0	0	169.228	0.144	10	30		ACEERN
CC(C)(C)c1n[nH]nc1C#N	75619254	572889820	/nfs/dbraw/zinc/88/98/20/572889820.db2.gz	BSWBMHHFMGVFDD-UHFFFAOYSA-N	0	0	150.185	0.974	10	30		ACEERN
CC/C=C\C(=O)N[C@@H](C#N)COC	308169948	572889899	/nfs/dbraw/zinc/88/98/99/572889899.db2.gz	BACLMVMOSCTTBC-LGYSABEFSA-N	0	0	182.223	0.607	10	30		ACEERN
CC(=NC(=S)NN)c1ccccn1	307969568	572889902	/nfs/dbraw/zinc/88/99/02/572889902.db2.gz	LCTOAWHCCPPMLI-UHFFFAOYSA-N	0	0	194.263	0.639	10	30		ACEERN
CC(C)N(CC(N)=O)C(C)(C)C#N	308169628	572889980	/nfs/dbraw/zinc/88/99/80/572889980.db2.gz	ZBLVKRHZYHCLJI-UHFFFAOYSA-N	0	0	183.255	0.484	10	30		ACEERN
C=CCO[C@H](C)C[NH2+][C@H](C)C(=O)[O-]	308168598	572890277	/nfs/dbraw/zinc/89/02/77/572890277.db2.gz	BPRWBHNXQXLTOZ-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
F[C@@H]1CN(CC[C@H]2CO2)C[C@H]1F	714584705	572890324	/nfs/dbraw/zinc/89/03/24/572890324.db2.gz	QUVULHKQNJMNHN-XLPZGREQSA-N	0	0	177.194	0.767	10	30		ACEERN
CCOCC(=O)OC(C)(C)C#N	308169784	572890335	/nfs/dbraw/zinc/89/03/35/572890335.db2.gz	WDXSAONIWLPOQY-UHFFFAOYSA-N	0	0	171.196	0.868	10	30		ACEERN
C#C[C@H](C)[C@@H]1O[C@H](O)[C@@H](C)C[C@@H]1O	307028147	572890345	/nfs/dbraw/zinc/89/03/45/572890345.db2.gz	DGNIENKZEBMTOR-WYCDGMCDSA-N	0	0	184.235	0.360	10	30		ACEERN
CC[C@@H]1CCC1=NNCC(N)=O	307978976	572890429	/nfs/dbraw/zinc/89/04/29/572890429.db2.gz	NLONVMBWKBNNAR-ZCFIWIBFSA-N	0	0	169.228	0.237	10	30		ACEERN
C=CCCCNC(=O)C(=O)OCC	308169263	572890435	/nfs/dbraw/zinc/89/04/35/572890435.db2.gz	BVORCRGWIHXZGT-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C=C1CN2CCC[C@H]2C[N@H+]1CC(=O)[O-]	307020058	572890474	/nfs/dbraw/zinc/89/04/74/572890474.db2.gz	SMGUVFSNNZYIJT-VIFPVBQESA-N	0	0	196.250	0.365	10	30		ACEERN
C=CCOCCNC(=O)CC(C)=O	308169307	572890481	/nfs/dbraw/zinc/89/04/81/572890481.db2.gz	BWXIOLHDWIYSGC-UHFFFAOYSA-N	0	0	185.223	0.284	10	30		ACEERN
CC/C=C\C(=O)N[C@H](C#N)COC	308169950	572890487	/nfs/dbraw/zinc/89/04/87/572890487.db2.gz	BACLMVMOSCTTBC-PULIVWKDSA-N	0	0	182.223	0.607	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](C)C(=O)N(C)OC	308168922	572890559	/nfs/dbraw/zinc/89/05/59/572890559.db2.gz	TWMYUMNKYDHPGY-JGVFFNPUSA-N	0	0	187.239	0.579	10	30		ACEERN
CO[C@H](C)C(C)=Nn1cncn1	308169782	572890579	/nfs/dbraw/zinc/89/05/79/572890579.db2.gz	WDVRVVZZSBMRRH-SSDOTTSWSA-N	0	0	168.200	0.537	10	30		ACEERN
COCCN(C)[C@H](C#N)COC	307978395	572890636	/nfs/dbraw/zinc/89/06/36/572890636.db2.gz	NCOXDLPPYBQQGB-MRVPVSSYSA-N	0	0	172.228	0.103	10	30		ACEERN
Cc1nccc([C@H](O)CCC=O)n1	308169314	572890644	/nfs/dbraw/zinc/89/06/44/572890644.db2.gz	BXFWHUVDSJXSHP-SECBINFHSA-N	0	0	180.207	0.798	10	30		ACEERN
C=CCC(=O)O[C@H](C)C(=O)OC	307978301	572890845	/nfs/dbraw/zinc/89/08/45/572890845.db2.gz	MYZBRKPLCFHCFJ-ZCFIWIBFSA-N	0	0	172.180	0.667	10	30		ACEERN
C=CC[C@H](O)c1cnn(C)n1	307038401	572890900	/nfs/dbraw/zinc/89/09/00/572890900.db2.gz	PHBASTKGCVIDPE-ZETCQYMHSA-N	0	0	153.185	0.425	10	30		ACEERN
C#CCONC(=O)NC1CCCC1	307023668	572890910	/nfs/dbraw/zinc/89/09/10/572890910.db2.gz	YENNLFZPGMLCLQ-UHFFFAOYSA-N	0	0	182.223	0.793	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@@H](CO)C1	307002378	572890929	/nfs/dbraw/zinc/89/09/29/572890929.db2.gz	BKSAORYWENITJY-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCNC(=O)/C=C/c1cncs1	307002442	572891044	/nfs/dbraw/zinc/89/10/44/572891044.db2.gz	BLLRKYGQMVZAGU-ONEGZZNKSA-N	0	0	192.243	0.906	10	30		ACEERN
C#C[C@H](O)C[C@@H]1C=CC[C@H]1O	307014315	572891093	/nfs/dbraw/zinc/89/10/93/572891093.db2.gz	MWUNKIKQFVYHQK-XHNCKOQMSA-N	0	0	152.193	0.308	10	30		ACEERN
CC(=O)CC=CC1(CO)OCCO1	308171834	572891111	/nfs/dbraw/zinc/89/11/11/572891111.db2.gz	WJIRMHSGHLSTRO-IHWYPQMZSA-N	0	0	186.207	0.257	10	30		ACEERN
C=C(C)COC(=O)C[S@](=O)CC	307972681	572891199	/nfs/dbraw/zinc/89/11/99/572891199.db2.gz	IETIMAXHYPSCAF-GFCCVEGCSA-N	0	0	190.264	0.874	10	30		ACEERN
CC(CC1CCC1)=NNCC(N)=O	308170851	572891202	/nfs/dbraw/zinc/89/12/02/572891202.db2.gz	ZNKPKTUZJOJDMH-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
Cc1ccc(OCC=O)c([N+](=O)[O-])n1	50441106	572891206	/nfs/dbraw/zinc/89/12/06/572891206.db2.gz	RFRZQYBRZLXMJX-UHFFFAOYSA-N	0	0	196.162	0.876	10	30		ACEERN
CCOc1cnn(C[C@H]2CO2)c1	307972931	572891358	/nfs/dbraw/zinc/89/13/58/572891358.db2.gz	ZPOCWLKNUGGXKR-QMMMGPOBSA-N	0	0	168.196	0.681	10	30		ACEERN
C=C(C)COC(=O)C[S@@](=O)CC	307972682	572891374	/nfs/dbraw/zinc/89/13/74/572891374.db2.gz	IETIMAXHYPSCAF-LBPRGKRZSA-N	0	0	190.264	0.874	10	30		ACEERN
C=CCON[C@H](C)CO	307007681	572891438	/nfs/dbraw/zinc/89/14/38/572891438.db2.gz	GLSXYHLYLMDQJS-ZCFIWIBFSA-N	0	0	131.175	0.074	10	30		ACEERN
C[C@@H](CC#N)CS(C)(=O)=O	689718336	572891540	/nfs/dbraw/zinc/89/15/40/572891540.db2.gz	AYBFAOICAWQLCN-LURJTMIESA-N	0	0	161.226	0.581	10	30		ACEERN
C=CCC(=O)O[C@@H](C)C(=O)OC	307978300	572891551	/nfs/dbraw/zinc/89/15/51/572891551.db2.gz	MYZBRKPLCFHCFJ-LURJTMIESA-N	0	0	172.180	0.667	10	30		ACEERN
C=CCONC[C@@H](C)O	307014116	572891954	/nfs/dbraw/zinc/89/19/54/572891954.db2.gz	MLWUCXPSVKAMOU-ZCFIWIBFSA-N	0	0	131.175	0.074	10	30		ACEERN
CCC/N=C(/NN)c1c(C)noc1C	713616522	572891674	/nfs/dbraw/zinc/89/16/74/572891674.db2.gz	JRGCEULIFJWERZ-UHFFFAOYSA-N	0	0	196.254	0.911	10	30		ACEERN
C[C@H](CC#N)CS(C)(=O)=O	689718343	572891685	/nfs/dbraw/zinc/89/16/85/572891685.db2.gz	AYBFAOICAWQLCN-ZCFIWIBFSA-N	0	0	161.226	0.581	10	30		ACEERN
C=C(C)CN(C)C(=O)C1COC1	307978293	572891733	/nfs/dbraw/zinc/89/17/33/572891733.db2.gz	MYLJBGMZFHMRBJ-UHFFFAOYSA-N	0	0	169.224	0.667	10	30		ACEERN
C#CCN(C)Cc1nnc(C)s1	307062222	572891764	/nfs/dbraw/zinc/89/17/64/572891764.db2.gz	GBFKUJIXIKNNFX-UHFFFAOYSA-N	0	0	181.264	0.912	10	30		ACEERN
CC[C@H]1CCC1=NNCC(N)=O	307978975	572891770	/nfs/dbraw/zinc/89/17/70/572891770.db2.gz	NLONVMBWKBNNAR-LURJTMIESA-N	0	0	169.228	0.237	10	30		ACEERN
CN(CC#N)C(=O)/C=C/C1CC1	308171407	572891921	/nfs/dbraw/zinc/89/19/21/572891921.db2.gz	WYCQQXXOANGJJE-SNAWJCMRSA-N	0	0	164.208	0.935	10	30		ACEERN
Cc1ccc([N+](=O)[O-])cc1C(N)=[NH+]N	50441296	572892451	/nfs/dbraw/zinc/89/24/51/572892451.db2.gz	LQWNECORSZXJDG-UHFFFAOYSA-N	0	0	194.194	0.482	10	30		ACEERN
C#C[C@@H](CC)OC(=O)C1COC1	307978102	572892632	/nfs/dbraw/zinc/89/26/32/572892632.db2.gz	MTSDMMSQVSJPRB-QMMMGPOBSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CCCC(=O)OCC(=O)OC	307978926	572892292	/nfs/dbraw/zinc/89/22/92/572892292.db2.gz	NIZGRUGUSXZPBX-UHFFFAOYSA-N	0	0	170.164	0.116	10	30		ACEERN
C=C(C)[C@H]1CC(=O)[C@@](C)(O)[C@H](O)C1	307032137	572892401	/nfs/dbraw/zinc/89/24/01/572892401.db2.gz	KVDVGZIDWZIHNE-MRTMQBJTSA-N	0	0	184.235	0.654	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)CCCC	308171001	572892410	/nfs/dbraw/zinc/89/24/10/572892410.db2.gz	BKPXDOYPCKQDGK-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
CC#C[C@@H](O)[C@@H](CC)OC	307013154	572892551	/nfs/dbraw/zinc/89/25/51/572892551.db2.gz	QUYSIDFUKZYRJI-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@@H](O)CC1(OC)CCC1	234631632	572892779	/nfs/dbraw/zinc/89/27/79/572892779.db2.gz	RIKXWODGHMUQTO-MRVPVSSYSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CCCC(=O)/N=c1\sccn1C	307050411	572892805	/nfs/dbraw/zinc/89/28/05/572892805.db2.gz	HUXMFOKDHNONEA-KTKRTIGZSA-N	0	0	194.259	0.927	10	30		ACEERN
C=C[C@H]1C(=O)C[C@@H]2OC(=O)C[C@@H]21	307070450	572892813	/nfs/dbraw/zinc/89/28/13/572892813.db2.gz	VRJBVXFWFHROJF-JKMUOGBPSA-N	0	0	166.176	0.693	10	30		ACEERN
C=CCN(C)Cc1n[nH]c(=O)s1	308171826	572893015	/nfs/dbraw/zinc/89/30/15/572893015.db2.gz	WZSHHNJFKWEKIP-UHFFFAOYSA-N	0	0	185.252	0.449	10	30		ACEERN
C=C[C@@H](C)CN(C)S(=O)(=O)NC	307974365	572895296	/nfs/dbraw/zinc/89/52/96/572895296.db2.gz	JRRJVEVFRLYUCX-SSDOTTSWSA-N	0	0	192.284	0.205	10	30		ACEERN
C[C@H](O)C(=O)OCC(C)(C)CC#N	308172309	572893043	/nfs/dbraw/zinc/89/30/43/572893043.db2.gz	ALDIAXMXADIWLN-ZETCQYMHSA-N	0	0	185.223	0.850	10	30		ACEERN
CC#CCNC(=O)[C@H](O)CCCC	308171000	572893085	/nfs/dbraw/zinc/89/30/85/572893085.db2.gz	BKPXDOYPCKQDGK-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
C#C[C@@H](C)OC(=O)COCCC	307974461	572893284	/nfs/dbraw/zinc/89/32/84/572893284.db2.gz	JSKIMPNKLDYHSH-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCN[C@H](C#N)C1(SC)CC1	307973196	572893302	/nfs/dbraw/zinc/89/33/02/572893302.db2.gz	ZYSCOHDHDVZSCJ-MRVPVSSYSA-N	0	0	180.276	0.997	10	30		ACEERN
C#CCCNc1ncnc2n[nH]cc12	307068727	572893320	/nfs/dbraw/zinc/89/33/20/572893320.db2.gz	XMXHSPRZPGOCJX-UHFFFAOYSA-N	0	0	187.206	0.788	10	30		ACEERN
CCNC(=S)NN=C(C)CCO	307974155	572893340	/nfs/dbraw/zinc/89/33/40/572893340.db2.gz	JKRVDWGYGFDXLU-UHFFFAOYSA-N	0	0	189.284	0.229	10	30		ACEERN
COC[C@H](C)C=NN[C@H](C)CO	307973810	572893381	/nfs/dbraw/zinc/89/33/81/572893381.db2.gz	JFISHPZADWEIKX-HTQZYQBOSA-N	0	0	174.244	0.225	10	30		ACEERN
COC[C@@H](C)C=NN[C@H](C)CO	307973811	572893406	/nfs/dbraw/zinc/89/34/06/572893406.db2.gz	JFISHPZADWEIKX-JGVFFNPUSA-N	0	0	174.244	0.225	10	30		ACEERN
C#CCON[C@@H](COC)C1CC1	307974312	572893477	/nfs/dbraw/zinc/89/34/77/572893477.db2.gz	JQUKDZUDGBIHJI-VIFPVBQESA-N	0	0	169.224	0.566	10	30		ACEERN
CC[C@H](SCC(C)=NO)C(N)=O	307973747	572893487	/nfs/dbraw/zinc/89/34/87/572893487.db2.gz	JAMFQRGUOCWARL-LURJTMIESA-N	0	0	190.268	0.834	10	30		ACEERN
C[C@@H](O)C(=O)OCC(C)(C)CC#N	308172308	572893494	/nfs/dbraw/zinc/89/34/94/572893494.db2.gz	ALDIAXMXADIWLN-SSDOTTSWSA-N	0	0	185.223	0.850	10	30		ACEERN
C#CCCNC(=O)c1cc(C)n[nH]1	307040048	572893568	/nfs/dbraw/zinc/89/35/68/572893568.db2.gz	HZSHYWDTUMVSPK-UHFFFAOYSA-N	0	0	177.207	0.471	10	30		ACEERN
C=C[C@H](O)CO/C=C\C(=O)OC	307973222	572893585	/nfs/dbraw/zinc/89/35/85/572893585.db2.gz	BKDNDJXHAFSMPV-MJSGSUOKSA-N	0	0	172.180	0.237	10	30		ACEERN
C=C(C)[C@]1(O)CCOC[C@@H]1OC	307080305	572893596	/nfs/dbraw/zinc/89/35/96/572893596.db2.gz	RUSKAARMDIODDW-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
COC[C@@H](C)C=NN[C@@H](C)CO	307973813	572893648	/nfs/dbraw/zinc/89/36/48/572893648.db2.gz	JFISHPZADWEIKX-YUMQZZPRSA-N	0	0	174.244	0.225	10	30		ACEERN
CN(CC=NO)C(=O)[C@@H]1C[C@@H]1C1CC1	714585341	572893704	/nfs/dbraw/zinc/89/37/04/572893704.db2.gz	DEHLDIDKKUMZLH-RKDXNWHRSA-N	0	0	196.250	0.951	10	30		ACEERN
C#CCOC(=O)[C@H](C)n1cncn1	308164779	572895337	/nfs/dbraw/zinc/89/53/37/572895337.db2.gz	XADSEHMVISBEMR-ZETCQYMHSA-N	0	0	179.179	0.016	10	30		ACEERN
CCN(CCCO)C(C)(C)C#N	307973805	572893769	/nfs/dbraw/zinc/89/37/69/572893769.db2.gz	JFDFIWLGXAVGDF-UHFFFAOYSA-N	0	0	170.256	0.993	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H](O)CC	307973585	572893792	/nfs/dbraw/zinc/89/37/92/572893792.db2.gz	IXCZOSNSZZTNEX-BQBZGAKWSA-N	0	0	170.212	0.176	10	30		ACEERN
COC(=O)C#CCC[C@H]1CCOC1	307010907	572893815	/nfs/dbraw/zinc/89/38/15/572893815.db2.gz	KMFXUJGWUZEBAI-VIFPVBQESA-N	0	0	182.219	0.980	10	30		ACEERN
COC[C@H](C)CN=N[C@@H](C)CO	307973812	572893914	/nfs/dbraw/zinc/89/39/14/572893914.db2.gz	JFISHPZADWEIKX-SFYZADRCSA-N	0	0	174.244	0.225	10	30		ACEERN
CNC(=S)NN=CCCCOC	307973567	572893953	/nfs/dbraw/zinc/89/39/53/572893953.db2.gz	IWUDMXMXEVTECL-UHFFFAOYSA-N	0	0	189.284	0.493	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](C)C[C@H](O)C1	307092044	572893984	/nfs/dbraw/zinc/89/39/84/572893984.db2.gz	RNWRJLYPMZJSKL-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@]1(C)CO[C@H](C)N1C	307058418	572894031	/nfs/dbraw/zinc/89/40/31/572894031.db2.gz	GBHRBJIVDNGQPT-HTQZYQBOSA-N	0	0	139.198	0.686	10	30		ACEERN
CCOC(=O)c1n[nH]c(CCC#N)n1	75595749	572894048	/nfs/dbraw/zinc/89/40/48/572894048.db2.gz	LTFSAHGZCLMYPO-UHFFFAOYSA-N	0	0	194.194	0.438	10	30		ACEERN
OCC(=NO)c1cccc(F)c1	307973235	572894049	/nfs/dbraw/zinc/89/40/49/572894049.db2.gz	BLVRLWLQBYRLJN-UHFFFAOYSA-N	0	0	169.155	0.996	10	30		ACEERN
C=CCn1cnnc1[S@](=O)CC	307974152	572894135	/nfs/dbraw/zinc/89/41/35/572894135.db2.gz	JKOHACWAZAZCFA-GFCCVEGCSA-N	0	0	185.252	0.592	10	30		ACEERN
CC[C@H](O)C(=O)N[C@@H](C#N)CC	307973590	572894186	/nfs/dbraw/zinc/89/41/86/572894186.db2.gz	IXCZOSNSZZTNEX-RQJHMYQMSA-N	0	0	170.212	0.176	10	30		ACEERN
C#C[C@H](O)C[C@H]1C=CC[C@H]1O	307014314	572894357	/nfs/dbraw/zinc/89/43/57/572894357.db2.gz	MWUNKIKQFVYHQK-HRDYMLBCSA-N	0	0	152.193	0.308	10	30		ACEERN
CC[C@@H](O)C(=O)NCCCC#N	307973528	572894372	/nfs/dbraw/zinc/89/43/72/572894372.db2.gz	IVUVPQDYRLRLGY-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
CC[C@H](O)C(=O)NCCCC#N	307973530	572894379	/nfs/dbraw/zinc/89/43/79/572894379.db2.gz	IVUVPQDYRLRLGY-ZETCQYMHSA-N	0	0	170.212	0.177	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	307095067	572894390	/nfs/dbraw/zinc/89/43/90/572894390.db2.gz	OOFULNVORZGSAM-YIZRAAEISA-N	0	0	179.219	0.161	10	30		ACEERN
COCC(COC)OC[C@]1(C)CO1	308163572	572894393	/nfs/dbraw/zinc/89/43/93/572894393.db2.gz	YCKNNRBXXVBBRT-SECBINFHSA-N	0	0	190.239	0.453	10	30		ACEERN
C#CCCC[NH2+]C/C=C\C(=O)[O-]	307973980	572894406	/nfs/dbraw/zinc/89/44/06/572894406.db2.gz	CMXPQICFRLOEMZ-WAYWQWQTSA-N	0	0	167.208	0.630	10	30		ACEERN
C=C(C)[C@@H](OCSC)[C@H](O)CO	307973672	572894441	/nfs/dbraw/zinc/89/44/41/572894441.db2.gz	CBZQPVUKGHWRIK-HTQZYQBOSA-N	0	0	192.280	0.621	10	30		ACEERN
CC(=NO)[C@@H](O)c1ccncc1	307974551	572894443	/nfs/dbraw/zinc/89/44/43/572894443.db2.gz	DKKBYZJAZHHNSS-MRVPVSSYSA-N	0	0	166.180	0.965	10	30		ACEERN
C#CCN[C@@H](C#N)C1(SC)CC1	307973197	572894450	/nfs/dbraw/zinc/89/44/50/572894450.db2.gz	ZYSCOHDHDVZSCJ-QMMMGPOBSA-N	0	0	180.276	0.997	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@@H](CO)C1	307002408	572894464	/nfs/dbraw/zinc/89/44/64/572894464.db2.gz	BKSAORYWENITJY-ZJUUUORDSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCONCc1cccn1C	307974390	572894523	/nfs/dbraw/zinc/89/45/23/572894523.db2.gz	JRYTWTMFKAKIKR-UHFFFAOYSA-N	0	0	164.208	0.680	10	30		ACEERN
CC[C@@H](SCC(C)=NO)C(N)=O	307973748	572894641	/nfs/dbraw/zinc/89/46/41/572894641.db2.gz	JAMFQRGUOCWARL-ZCFIWIBFSA-N	0	0	190.268	0.834	10	30		ACEERN
O[C@@H]1CCCCC1=NOC[C@@H]1CO1	308163980	572894728	/nfs/dbraw/zinc/89/47/28/572894728.db2.gz	PDHOQOPMVBTHAV-IONNQARKSA-N	0	0	185.223	0.693	10	30		ACEERN
CCOC(=O)C=C(Cl)NCCO	307974153	572894748	/nfs/dbraw/zinc/89/47/48/572894748.db2.gz	DAGMZMOREJPUGC-RMKNXTFCSA-N	0	0	193.630	0.569	10	30		ACEERN
O[C@H]1CCCCC1=NOC[C@H]1CO1	308163978	572894760	/nfs/dbraw/zinc/89/47/60/572894760.db2.gz	PDHOQOPMVBTHAV-APPZFPTMSA-N	0	0	185.223	0.693	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H](O)CC	307973587	572894900	/nfs/dbraw/zinc/89/49/00/572894900.db2.gz	IXCZOSNSZZTNEX-NKWVEPMBSA-N	0	0	170.212	0.176	10	30		ACEERN
C[C@@H](CC#N)NCC1=COCCO1	308164754	572894910	/nfs/dbraw/zinc/89/49/10/572894910.db2.gz	WZQJJQKBBPMTRM-QMMMGPOBSA-N	0	0	182.223	0.766	10	30		ACEERN
CC#C[C@H](O)[C@H](CC)OC	307013163	572894941	/nfs/dbraw/zinc/89/49/41/572894941.db2.gz	QUYSIDFUKZYRJI-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
C=CCn1cnnc1[S@@](=O)CC	307974154	572895011	/nfs/dbraw/zinc/89/50/11/572895011.db2.gz	JKOHACWAZAZCFA-LBPRGKRZSA-N	0	0	185.252	0.592	10	30		ACEERN
CC#CC(=O)NCc1ccc(N)nc1	307053069	572895056	/nfs/dbraw/zinc/89/50/56/572895056.db2.gz	VMYUOTCHZDYNBB-UHFFFAOYSA-N	0	0	189.218	0.303	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H](O)CC	307973589	572895065	/nfs/dbraw/zinc/89/50/65/572895065.db2.gz	IXCZOSNSZZTNEX-RNFRBKRXSA-N	0	0	170.212	0.176	10	30		ACEERN
C#CCON[C@H](COC)C1CC1	307974309	572895087	/nfs/dbraw/zinc/89/50/87/572895087.db2.gz	JQUKDZUDGBIHJI-SECBINFHSA-N	0	0	169.224	0.566	10	30		ACEERN
COCC(COC)OC[C@@]1(C)CO1	308163573	572895122	/nfs/dbraw/zinc/89/51/22/572895122.db2.gz	YCKNNRBXXVBBRT-VIFPVBQESA-N	0	0	190.239	0.453	10	30		ACEERN
C=C[C@H](C)CN(C)S(=O)(=O)NC	307974369	572895208	/nfs/dbraw/zinc/89/52/08/572895208.db2.gz	JRRJVEVFRLYUCX-ZETCQYMHSA-N	0	0	192.284	0.205	10	30		ACEERN
C=C[C@H](O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1CO	307039757	572895226	/nfs/dbraw/zinc/89/52/26/572895226.db2.gz	QISWHEZHMCFJPB-KGDYZURWSA-N	0	0	182.219	0.095	10	30		ACEERN
CCOC(=O)Cc1cc(C#N)c(N)o1	75595626	572895260	/nfs/dbraw/zinc/89/52/60/572895260.db2.gz	KOUJXFZVSGTJGW-UHFFFAOYSA-N	0	0	194.190	0.839	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NC(=O)OCCO	86232555	572895616	/nfs/dbraw/zinc/89/56/16/572895616.db2.gz	PIPRSZRLMOLAPO-JGVFFNPUSA-N	0	0	198.222	0.397	10	30		ACEERN
CC[C@H](C#CCO)O[C@H](C)[C@H]1CO1	308175786	572897241	/nfs/dbraw/zinc/89/72/41/572897241.db2.gz	ALDWPSPAIFRKDQ-OPRDCNLKSA-N	0	0	184.235	0.565	10	30		ACEERN
C[C@@H](C#N)N(C)CCC(C)(C)O	86236388	572895733	/nfs/dbraw/zinc/89/57/33/572895733.db2.gz	STZOFXZLLIQGMO-QMMMGPOBSA-N	0	0	170.256	0.991	10	30		ACEERN
CC(C)C(O)=C(C#N)C(=O)[C@H](C)O	308163828	572895774	/nfs/dbraw/zinc/89/57/74/572895774.db2.gz	WQCGZGRBTWRELF-BQBZGAKWSA-N	0	0	183.207	0.301	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)OCCO	86231815	572895806	/nfs/dbraw/zinc/89/58/06/572895806.db2.gz	WLXLPPNYZMOYKC-SSDOTTSWSA-N	0	0	186.211	0.207	10	30		ACEERN
C=C[C@@H](O)[C@H](C)OCOCCOC	308163939	572895868	/nfs/dbraw/zinc/89/58/68/572895868.db2.gz	OWDWDZFJPSNMFY-DTWKUNHWSA-N	0	0	190.239	0.559	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)OCCO	86232579	572896010	/nfs/dbraw/zinc/89/60/10/572896010.db2.gz	QQDYSCORDSKSEM-SSDOTTSWSA-N	0	0	186.211	0.349	10	30		ACEERN
C[C@@H](CC#N)NC(=O)OCCO	86232285	572896018	/nfs/dbraw/zinc/89/60/18/572896018.db2.gz	BYANIVRBLMFXAA-LURJTMIESA-N	0	0	172.184	0.007	10	30		ACEERN
NN=CC1=CC(C=NN)C=C1C=O	308174202	572896028	/nfs/dbraw/zinc/89/60/28/572896028.db2.gz	YUVGWNCNMABWLD-YDEVKONYSA-N	0	0	178.195	0.184	10	30		ACEERN
CCN(CCC#N)C(=O)OCCO	86231824	572896079	/nfs/dbraw/zinc/89/60/79/572896079.db2.gz	UBFXTZVPRSADCT-UHFFFAOYSA-N	0	0	186.211	0.351	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NC(=O)OCCO	86232558	572896113	/nfs/dbraw/zinc/89/61/13/572896113.db2.gz	PIPRSZRLMOLAPO-YUMQZZPRSA-N	0	0	198.222	0.397	10	30		ACEERN
CN(CC=NO)C(=O)[C@@H]1[C@H]2CCC[C@H]21	714586557	572896125	/nfs/dbraw/zinc/89/61/25/572896125.db2.gz	MWYBMAPHLAIRCC-BRPSZJMVSA-N	0	0	196.250	0.951	10	30		ACEERN
CCOCCn1cnnc1C#N	308164807	572896146	/nfs/dbraw/zinc/89/61/46/572896146.db2.gz	UGHCPRAKNZUAOR-UHFFFAOYSA-N	0	0	166.184	0.186	10	30		ACEERN
N#Cc1c(N)cccc1OCCCO	118847738	572896176	/nfs/dbraw/zinc/89/61/76/572896176.db2.gz	PFULMPUUBRBNDC-UHFFFAOYSA-N	0	0	192.218	0.902	10	30		ACEERN
O[C@@H]1CCCCC1=NOC[C@H]1CO1	308163981	572896197	/nfs/dbraw/zinc/89/61/97/572896197.db2.gz	PDHOQOPMVBTHAV-VXNVDRBHSA-N	0	0	185.223	0.693	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NC(=O)OCCO	86232553	572896249	/nfs/dbraw/zinc/89/62/49/572896249.db2.gz	PIPRSZRLMOLAPO-HTQZYQBOSA-N	0	0	198.222	0.397	10	30		ACEERN
C[C@H](C#N)OCCN1CCOCC1	308172638	572896289	/nfs/dbraw/zinc/89/62/89/572896289.db2.gz	DDEVQQGVDVNMTN-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
N#CCCN(C(=O)OCCO)C1CC1	86232500	572896309	/nfs/dbraw/zinc/89/63/09/572896309.db2.gz	FFODHGJZHNFDEN-UHFFFAOYSA-N	0	0	198.222	0.493	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)OCCO	86232577	572896317	/nfs/dbraw/zinc/89/63/17/572896317.db2.gz	QQDYSCORDSKSEM-ZETCQYMHSA-N	0	0	186.211	0.349	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)OCCO	86232302	572896386	/nfs/dbraw/zinc/89/63/86/572896386.db2.gz	XGGUTWRPLBNUSJ-ZETCQYMHSA-N	0	0	186.211	0.397	10	30		ACEERN
CC(C)C(O)=C(C#N)C(=O)[C@@H](C)O	308163831	572896469	/nfs/dbraw/zinc/89/64/69/572896469.db2.gz	WQCGZGRBTWRELF-RQJHMYQMSA-N	0	0	183.207	0.301	10	30		ACEERN
CCCCC[C@@H](O)C#CC#CCO	308163269	572896542	/nfs/dbraw/zinc/89/65/42/572896542.db2.gz	OCWCTGNIHVTMSQ-LLVKDONJSA-N	0	0	180.247	0.927	10	30		ACEERN
N=NCC1C=C(C=O)C(C=NN)=C1	308174197	572896570	/nfs/dbraw/zinc/89/65/70/572896570.db2.gz	YUVGWNCNMABWLD-HXWHGVNTSA-N	0	0	178.195	0.184	10	30		ACEERN
C=CCn1nccc1C[C@@H]([NH3+])C(=O)[O-]	214796098	572897412	/nfs/dbraw/zinc/89/74/12/572897412.db2.gz	KKTJNMXSZZJNBU-MRVPVSSYSA-N	0	0	195.222	0.024	10	30		ACEERN
CC(C)C(O)=C(C#N)C(=O)[C@H](C)O	308163829	572896590	/nfs/dbraw/zinc/89/65/90/572896590.db2.gz	WQCGZGRBTWRELF-NKWVEPMBSA-N	0	0	183.207	0.301	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cnns1	308163410	572896687	/nfs/dbraw/zinc/89/66/87/572896687.db2.gz	WKNPFMBJACCJCQ-YFKPBYRVSA-N	0	0	197.219	0.997	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cnns1	308163409	572896698	/nfs/dbraw/zinc/89/66/98/572896698.db2.gz	WKNPFMBJACCJCQ-RXMQYKEDSA-N	0	0	197.219	0.997	10	30		ACEERN
C#CCOC(=O)[C@@H](C)n1cncn1	308164777	572896702	/nfs/dbraw/zinc/89/67/02/572896702.db2.gz	XADSEHMVISBEMR-SSDOTTSWSA-N	0	0	179.179	0.016	10	30		ACEERN
C=CCn1cc(C[C@@H]([NH3+])C(=O)[O-])cn1	214796222	572896722	/nfs/dbraw/zinc/89/67/22/572896722.db2.gz	YGAODVBPPNJBTC-MRVPVSSYSA-N	0	0	195.222	0.024	10	30		ACEERN
CC(C)C(O)=C(C#N)C(=O)[C@@H](C)O	308163830	572896723	/nfs/dbraw/zinc/89/67/23/572896723.db2.gz	WQCGZGRBTWRELF-RNFRBKRXSA-N	0	0	183.207	0.301	10	30		ACEERN
CC[C@H](CC#N)NC(=O)OCCO	86232305	572896747	/nfs/dbraw/zinc/89/67/47/572896747.db2.gz	XGGUTWRPLBNUSJ-SSDOTTSWSA-N	0	0	186.211	0.397	10	30		ACEERN
CC(C)(O)CCN(CC#N)CC#N	86233865	572896838	/nfs/dbraw/zinc/89/68/38/572896838.db2.gz	FGKKXHOCPAXYEP-UHFFFAOYSA-N	0	0	181.239	0.497	10	30		ACEERN
C=CCn1nccc1[C@H]([NH3+])CC(=O)[O-]	214795698	572896857	/nfs/dbraw/zinc/89/68/57/572896857.db2.gz	GCDFEUWZTFKDLG-SSDOTTSWSA-N	0	0	195.222	0.544	10	30		ACEERN
C=CCn1cc(C[C@H]([NH3+])C(=O)[O-])cn1	214796172	572896926	/nfs/dbraw/zinc/89/69/26/572896926.db2.gz	YGAODVBPPNJBTC-QMMMGPOBSA-N	0	0	195.222	0.024	10	30		ACEERN
C=CCN(CC=C)C(=O)OCCO	86232003	572896953	/nfs/dbraw/zinc/89/69/53/572896953.db2.gz	QKTQDRFABFVRRJ-UHFFFAOYSA-N	0	0	185.223	0.789	10	30		ACEERN
C[C@H](C#N)N(C)CCC(C)(C)O	86236390	572897156	/nfs/dbraw/zinc/89/71/56/572897156.db2.gz	STZOFXZLLIQGMO-MRVPVSSYSA-N	0	0	170.256	0.991	10	30		ACEERN
C[C@H](CC#N)NC(=O)OCCO	86232287	572897175	/nfs/dbraw/zinc/89/71/75/572897175.db2.gz	BYANIVRBLMFXAA-ZCFIWIBFSA-N	0	0	172.184	0.007	10	30		ACEERN
C=CCC[N@@H+](C)[C@@H](C)C(=O)NC	308174548	572897176	/nfs/dbraw/zinc/89/71/76/572897176.db2.gz	YMUSRVKBWALJOX-QMMMGPOBSA-N	0	0	170.256	0.629	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)OCCO	86231817	572897185	/nfs/dbraw/zinc/89/71/85/572897185.db2.gz	WLXLPPNYZMOYKC-ZETCQYMHSA-N	0	0	186.211	0.207	10	30		ACEERN
C#CC(C)(C)NC(=O)OCCO	86232390	572897202	/nfs/dbraw/zinc/89/72/02/572897202.db2.gz	ADFVGOLOHLBHMQ-UHFFFAOYSA-N	0	0	171.196	0.117	10	30		ACEERN
COC(=O)[C@@H](C#N)CC/C=C\CO	308175010	572897214	/nfs/dbraw/zinc/89/72/14/572897214.db2.gz	ZKMKCNJBBWWQEA-DLRBJTRDSA-N	0	0	183.207	0.628	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NC(=O)OCCO	86232557	572897218	/nfs/dbraw/zinc/89/72/18/572897218.db2.gz	PIPRSZRLMOLAPO-SFYZADRCSA-N	0	0	198.222	0.397	10	30		ACEERN
CCN1[C@@H](C)CN(C)C(=O)[C@H]1CC#N	250454465	572897233	/nfs/dbraw/zinc/89/72/33/572897233.db2.gz	ZXLIRUQXOHZKQT-DTWKUNHWSA-N	0	0	195.266	0.451	10	30		ACEERN
C=CCn1cc([C@@H]([NH3+])CC(=O)[O-])cn1	214795861	572897271	/nfs/dbraw/zinc/89/72/71/572897271.db2.gz	NIZBINDZPNHNBA-QMMMGPOBSA-N	0	0	195.222	0.544	10	30		ACEERN
C=CCn1nccc1[C@@H]([NH3+])CC(=O)[O-]	214795745	572897308	/nfs/dbraw/zinc/89/73/08/572897308.db2.gz	GCDFEUWZTFKDLG-ZETCQYMHSA-N	0	0	195.222	0.544	10	30		ACEERN
C#CCNC(=O)[C@H](C)CCOC	308176146	572897326	/nfs/dbraw/zinc/89/73/26/572897326.db2.gz	ZHHOVBCZGPBFRM-MRVPVSSYSA-N	0	0	169.224	0.408	10	30		ACEERN
C=CCC[N@@H+](C)[C@H](C)C(=O)NC	308174547	572897467	/nfs/dbraw/zinc/89/74/67/572897467.db2.gz	YMUSRVKBWALJOX-MRVPVSSYSA-N	0	0	170.256	0.629	10	30		ACEERN
C=CCn1nccc1[C@H](C[NH3+])C(=O)[O-]	214795170	572897530	/nfs/dbraw/zinc/89/75/30/572897530.db2.gz	INIJREBVMUXQMK-ZETCQYMHSA-N	0	0	195.222	0.196	10	30		ACEERN
C=CCn1cc([C@H](C[NH3+])C(=O)[O-])cn1	214795282	572897580	/nfs/dbraw/zinc/89/75/80/572897580.db2.gz	AFEYTWRFJCMJPU-QMMMGPOBSA-N	0	0	195.222	0.196	10	30		ACEERN
N#CCCCCNC(=O)OCCO	86232776	572897637	/nfs/dbraw/zinc/89/76/37/572897637.db2.gz	LLJNCYQMMQUHQA-UHFFFAOYSA-N	0	0	186.211	0.399	10	30		ACEERN
C=CCn1cc([C@H]([NH3+])CC(=O)[O-])cn1	214795810	572897649	/nfs/dbraw/zinc/89/76/49/572897649.db2.gz	NIZBINDZPNHNBA-MRVPVSSYSA-N	0	0	195.222	0.544	10	30		ACEERN
CC[C@H](C#CCO)O[C@@H](C)[C@H]1CO1	308175783	572898049	/nfs/dbraw/zinc/89/80/49/572898049.db2.gz	ALDWPSPAIFRKDQ-IVZWLZJFSA-N	0	0	184.235	0.565	10	30		ACEERN
C#C[C@H](COC)NC(=O)OCC	307976218	572897908	/nfs/dbraw/zinc/89/79/08/572897908.db2.gz	LGUUJQDQZXUBGA-SSDOTTSWSA-N	0	0	171.196	0.381	10	30		ACEERN
C=CC(C)(C)[C@H](O)[C@@H](O)C(C)(C)O	308175806	572897948	/nfs/dbraw/zinc/89/79/48/572897948.db2.gz	AUMSCTFNONJWQN-HTQZYQBOSA-N	0	0	188.267	0.691	10	30		ACEERN
COc1nc(C)cc(=O)n1CCC=O	86244644	572898334	/nfs/dbraw/zinc/89/83/34/572898334.db2.gz	ZBALUWTUGQXXLI-UHFFFAOYSA-N	0	0	196.206	0.149	10	30		ACEERN
C#CC[C@@H](O)c1ccc(OC)nn1	234883926	572898361	/nfs/dbraw/zinc/89/83/61/572898361.db2.gz	UMRMUAXXDFOXAQ-MRVPVSSYSA-N	0	0	178.191	0.542	10	30		ACEERN
C=CCn1nccc1[C@@H](C[NH3+])C(=O)[O-]	214795122	572898755	/nfs/dbraw/zinc/89/87/55/572898755.db2.gz	INIJREBVMUXQMK-SSDOTTSWSA-N	0	0	195.222	0.196	10	30		ACEERN
C=CCn1cc([C@@H](C[NH3+])C(=O)[O-])cn1	214795234	572898834	/nfs/dbraw/zinc/89/88/34/572898834.db2.gz	AFEYTWRFJCMJPU-MRVPVSSYSA-N	0	0	195.222	0.196	10	30		ACEERN
CCN1[C@H](C)CN(C)C(=O)[C@H]1CC#N	250454467	572899053	/nfs/dbraw/zinc/89/90/53/572899053.db2.gz	ZXLIRUQXOHZKQT-RKDXNWHRSA-N	0	0	195.266	0.451	10	30		ACEERN
C=CCn1nccc1C[C@H]([NH3+])C(=O)[O-]	214796053	572899055	/nfs/dbraw/zinc/89/90/55/572899055.db2.gz	KKTJNMXSZZJNBU-QMMMGPOBSA-N	0	0	195.222	0.024	10	30		ACEERN
C#CCCC[C@H](O)/C=C\C(=O)OC	308172851	572899225	/nfs/dbraw/zinc/89/92/25/572899225.db2.gz	XMXKLYHLTGEQHD-FUOZMLNRSA-N	0	0	182.219	0.880	10	30		ACEERN
C[C@@H](C#N)OCCN1CCCO1	308173096	572899253	/nfs/dbraw/zinc/89/92/53/572899253.db2.gz	XQGHWFLANWGNPX-QMMMGPOBSA-N	0	0	170.212	0.552	10	30		ACEERN
Cc1ccc(C(=O)[O-])cc1C(N)=[NH+]N	75851739	572899281	/nfs/dbraw/zinc/89/92/81/572899281.db2.gz	PCAXJEXTEBZWKI-UHFFFAOYSA-N	0	0	193.206	0.272	10	30		ACEERN
CC[C@@H](C#N)N[C@](C)(CC)C(N)=O	308176717	572899299	/nfs/dbraw/zinc/89/92/99/572899299.db2.gz	FQKXBIDCTMZYTR-IONNQARKSA-N	0	0	183.255	0.532	10	30		ACEERN
C#CCCC[C@@H](O)/C=C\C(=O)OC	308172852	572899538	/nfs/dbraw/zinc/89/95/38/572899538.db2.gz	XMXKLYHLTGEQHD-UFGYOYAJSA-N	0	0	182.219	0.880	10	30		ACEERN
Cc1ccc2oc(/C(N)=N\N)nc2c1	75851696	572899814	/nfs/dbraw/zinc/89/98/14/572899814.db2.gz	FNUBFQOPOGRWDL-UHFFFAOYSA-N	0	0	190.206	0.715	10	30		ACEERN
CSCCN(C)C(=O)CCC=O	308173162	572899860	/nfs/dbraw/zinc/89/98/60/572899860.db2.gz	XSNFPUSPRXPNRB-UHFFFAOYSA-N	0	0	189.280	0.787	10	30		ACEERN
CN(CC=NO)C(=O)c1cncnc1	714586182	572900026	/nfs/dbraw/zinc/90/00/26/572900026.db2.gz	KBIOVQIUXUMPAF-UHFFFAOYSA-N	0	0	194.194	0.009	10	30		ACEERN
N[NH+]=C(N)c1ccc([O-])c(F)c1	75851717	572900077	/nfs/dbraw/zinc/90/00/77/572900077.db2.gz	BKBKQWTUTLICNJ-UHFFFAOYSA-N	0	0	169.159	0.110	10	30		ACEERN
CC[C@H](C#N)N[C@](C)(CC)C(N)=O	308176719	572900086	/nfs/dbraw/zinc/90/00/86/572900086.db2.gz	FQKXBIDCTMZYTR-VXNVDRBHSA-N	0	0	183.255	0.532	10	30		ACEERN
CC[C@H](C#N)N[C@@](C)(CC)C(N)=O	308176715	572900214	/nfs/dbraw/zinc/90/02/14/572900214.db2.gz	FQKXBIDCTMZYTR-APPZFPTMSA-N	0	0	183.255	0.532	10	30		ACEERN
C[C@H](O)c1c(C#N)cnn1C	75853187	572900229	/nfs/dbraw/zinc/90/02/29/572900229.db2.gz	JOWMDYJSQVQVGN-YFKPBYRVSA-N	0	0	151.169	0.345	10	30		ACEERN
CC#C[C@H](O)C(C)(C)[C@@H](O)CCO	308172785	572900288	/nfs/dbraw/zinc/90/02/88/572900288.db2.gz	XFXVZNHLPMJGBM-IUCAKERBSA-N	0	0	186.251	0.140	10	30		ACEERN
N#Cc1ccc(F)c(C(N)=NN)c1	75851726	572900306	/nfs/dbraw/zinc/90/03/06/572900306.db2.gz	UDGMVJXLQIDRFJ-UHFFFAOYSA-N	0	0	178.170	0.276	10	30		ACEERN
Cc1ccc2nc(/C(N)=N\N)oc2c1	75851697	572900356	/nfs/dbraw/zinc/90/03/56/572900356.db2.gz	DEEZTAQUCASTAI-UHFFFAOYSA-N	0	0	190.206	0.715	10	30		ACEERN
CC[C@@H](C#N)N[C@@](C)(CC)C(N)=O	308176716	572900556	/nfs/dbraw/zinc/90/05/56/572900556.db2.gz	FQKXBIDCTMZYTR-CBAPKCEASA-N	0	0	183.255	0.532	10	30		ACEERN
C=CCCNC1(C(=O)OC)CC1	308172736	572900622	/nfs/dbraw/zinc/90/06/22/572900622.db2.gz	XORKESSVCWESTM-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
N#Cc1cccnc1C(N)=S	75851804	572900738	/nfs/dbraw/zinc/90/07/38/572900738.db2.gz	LKEPXZCAEOJQQX-UHFFFAOYSA-N	0	0	163.205	0.587	10	30		ACEERN
C[C@@H](C#N)OCCN1CCOCC1	308172937	572900809	/nfs/dbraw/zinc/90/08/09/572900809.db2.gz	DDEVQQGVDVNMTN-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
CC#C[C@@H](O)C(C)(C)[C@@H](O)CCO	308172784	572900953	/nfs/dbraw/zinc/90/09/53/572900953.db2.gz	XFXVZNHLPMJGBM-BDAKNGLRSA-N	0	0	186.251	0.140	10	30		ACEERN
C[C@@H](O)c1c(C#N)cnn1C	75853188	572901108	/nfs/dbraw/zinc/90/11/08/572901108.db2.gz	JOWMDYJSQVQVGN-RXMQYKEDSA-N	0	0	151.169	0.345	10	30		ACEERN
CC[C@H]1OCC[C@H]1C(=O)OCC#N	308173626	572901583	/nfs/dbraw/zinc/90/15/83/572901583.db2.gz	CJNRDCWCXCCXOM-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
CSCCN(CCO)[C@H](C)C#N	308177552	572902005	/nfs/dbraw/zinc/90/20/05/572902005.db2.gz	ZWUUXVFZUOLXCH-MRVPVSSYSA-N	0	0	188.296	0.556	10	30		ACEERN
C[C@@H](C#N)NCCC(=O)NC1CC1	86275921	572902476	/nfs/dbraw/zinc/90/24/76/572902476.db2.gz	NJDWMNUXFJOTRY-ZETCQYMHSA-N	0	0	181.239	0.157	10	30		ACEERN
C=CCC(CO)(CC=C)[C@@H](O)CO	308173452	572902499	/nfs/dbraw/zinc/90/24/99/572902499.db2.gz	YDSRLUNQQNGNMI-VIFPVBQESA-N	0	0	186.251	0.471	10	30		ACEERN
CC[C@H]1OCC[C@@H]1C(=O)OCC#N	308173627	572902502	/nfs/dbraw/zinc/90/25/02/572902502.db2.gz	CJNRDCWCXCCXOM-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
CC(C)[C@@H](O)c1c(C#N)cnn1C	75853841	572902611	/nfs/dbraw/zinc/90/26/11/572902611.db2.gz	MIJCGTGMPZXEJD-SECBINFHSA-N	0	0	179.223	0.981	10	30		ACEERN
C=C(C[N@@H+](C)CC(C)(C)O)C(=O)[O-]	86274086	572902733	/nfs/dbraw/zinc/90/27/33/572902733.db2.gz	GDBWFQKVCNPRPG-UHFFFAOYSA-N	0	0	187.239	0.330	10	30		ACEERN
C=CC[C@H](O)[C@H](O)/C=C/C(=O)OC	308173409	572902801	/nfs/dbraw/zinc/90/28/01/572902801.db2.gz	XWEJTKWMGSMFTH-LXBADBFVSA-N	0	0	186.207	0.014	10	30		ACEERN
C=CC[C@H](O)[C@H](O)/C=C\C(=O)OC	308173408	572903211	/nfs/dbraw/zinc/90/32/11/572903211.db2.gz	XWEJTKWMGSMFTH-HFFNOEQQSA-N	0	0	186.207	0.014	10	30		ACEERN
C#CCOC(=O)CNC(=O)CCC	308174080	572902812	/nfs/dbraw/zinc/90/28/12/572902812.db2.gz	COKCORPNQQIVDB-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
CCN(CC(C)(C)O)[C@H](C)C#N	86273718	572902890	/nfs/dbraw/zinc/90/28/90/572902890.db2.gz	NDSJOSDQCSKHIJ-MRVPVSSYSA-N	0	0	170.256	0.991	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)OCC#N	308173629	572902949	/nfs/dbraw/zinc/90/29/49/572902949.db2.gz	CJNRDCWCXCCXOM-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
CSCCN(CCO)[C@@H](C)C#N	308177553	572902977	/nfs/dbraw/zinc/90/29/77/572902977.db2.gz	ZWUUXVFZUOLXCH-QMMMGPOBSA-N	0	0	188.296	0.556	10	30		ACEERN
C[C@H](C#N)NCCC(=O)NC1CC1	86275922	572903507	/nfs/dbraw/zinc/90/35/07/572903507.db2.gz	NJDWMNUXFJOTRY-SSDOTTSWSA-N	0	0	181.239	0.157	10	30		ACEERN
CN(CC=NO)C(=O)c1cccnn1	714588133	572903495	/nfs/dbraw/zinc/90/34/95/572903495.db2.gz	YHPNRQRSZSVKQU-UHFFFAOYSA-N	0	0	194.194	0.009	10	30		ACEERN
COC[C@@H](O)C[C@](C)(C#N)C(C)=O	308179698	572903949	/nfs/dbraw/zinc/90/39/49/572903949.db2.gz	GQLNFHQPALNRSB-DTWKUNHWSA-N	0	0	185.223	0.503	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCS[C@H]1C	235397249	572903989	/nfs/dbraw/zinc/90/39/89/572903989.db2.gz	RQWAMGMDBJIYKG-IONNQARKSA-N	0	0	199.275	0.558	10	30		ACEERN
C[C@@](C#N)(OCCO)[C@@H]1CCCO1	308179371	572904160	/nfs/dbraw/zinc/90/41/60/572904160.db2.gz	BXMZCGIDNCTQHR-IUCAKERBSA-N	0	0	185.223	0.457	10	30		ACEERN
CCN(CC(C)(C)O)[C@@H](C)C#N	86273717	572904276	/nfs/dbraw/zinc/90/42/76/572904276.db2.gz	NDSJOSDQCSKHIJ-QMMMGPOBSA-N	0	0	170.256	0.991	10	30		ACEERN
CC[C@@H](C#N)N(C)CC(C)(C)O	86273688	572905106	/nfs/dbraw/zinc/90/51/06/572905106.db2.gz	ZOLJRFFUQUIICV-QMMMGPOBSA-N	0	0	170.256	0.991	10	30		ACEERN
C#CCOC(=O)C(CC#C)CC#C	308178583	572904527	/nfs/dbraw/zinc/90/45/27/572904527.db2.gz	DXGREPMLNQPJEP-UHFFFAOYSA-N	0	0	174.199	0.826	10	30		ACEERN
C[C@@](C#N)(OCCO)[C@H]1CCCO1	308179368	572904553	/nfs/dbraw/zinc/90/45/53/572904553.db2.gz	BXMZCGIDNCTQHR-BDAKNGLRSA-N	0	0	185.223	0.457	10	30		ACEERN
Cc1ccc(N)c(/C(N)=N/O)c1	75848061	572904652	/nfs/dbraw/zinc/90/46/52/572904652.db2.gz	AVHPKYOOAQDFHP-UHFFFAOYSA-N	0	0	165.196	0.672	10	30		ACEERN
C[C@](C#N)(OCCO)[C@@H]1CCCO1	308179370	572904774	/nfs/dbraw/zinc/90/47/74/572904774.db2.gz	BXMZCGIDNCTQHR-DTWKUNHWSA-N	0	0	185.223	0.457	10	30		ACEERN
CCN(CC(C)(C)O)C(=O)CS	86275669	572904786	/nfs/dbraw/zinc/90/47/86/572904786.db2.gz	OMSPYXBTYSMKRF-UHFFFAOYSA-N	0	0	191.296	0.536	10	30		ACEERN
C=CCC(=O)N(C)CC(C)(C)O	86273641	572904802	/nfs/dbraw/zinc/90/48/02/572904802.db2.gz	COHFUMGKLFLIJJ-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
COC[C@@H](O)C[C@@]1(C#N)CCOC1	308180372	572904842	/nfs/dbraw/zinc/90/48/42/572904842.db2.gz	GXTJFLMDXHAWNI-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
COC[C@H](O)C[C@@](C)(C#N)C(C)=O	308179696	572904847	/nfs/dbraw/zinc/90/48/47/572904847.db2.gz	GQLNFHQPALNRSB-BDAKNGLRSA-N	0	0	185.223	0.503	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)CC(=O)OC	308179812	572904850	/nfs/dbraw/zinc/90/48/50/572904850.db2.gz	GUBLSDVNXWPOOA-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CC[C@H](C#N)NCCC(=O)NC1CC1	86275838	572904904	/nfs/dbraw/zinc/90/49/04/572904904.db2.gz	DTPBXMGTEQSOED-MRVPVSSYSA-N	0	0	195.266	0.547	10	30		ACEERN
CC[C@H](C#N)N(C)CC(C)(C)O	86273689	572904971	/nfs/dbraw/zinc/90/49/71/572904971.db2.gz	ZOLJRFFUQUIICV-MRVPVSSYSA-N	0	0	170.256	0.991	10	30		ACEERN
C#CCN(CC#C)C(=O)NOCC	308178147	572904980	/nfs/dbraw/zinc/90/49/80/572904980.db2.gz	DRNIMSZZLRFKPI-UHFFFAOYSA-N	0	0	180.207	0.216	10	30		ACEERN
C=C1OC(=O)O[C@@H]1[C@@H](O)/C=C\C	307985687	572905052	/nfs/dbraw/zinc/90/50/52/572905052.db2.gz	SKWKHEBEZOTRKM-NBJOHNLQSA-N	0	0	170.164	0.973	10	30		ACEERN
C[C@@H](C#N)NCCCC(=O)NC1CC1	86276009	572905067	/nfs/dbraw/zinc/90/50/67/572905067.db2.gz	RJAZGLSMBJNSRV-QMMMGPOBSA-N	0	0	195.266	0.547	10	30		ACEERN
CSc1nnc(C#N)n1C	75847210	572905243	/nfs/dbraw/zinc/90/52/43/572905243.db2.gz	BSAPOHFCZIFNQH-UHFFFAOYSA-N	0	0	154.198	0.409	10	30		ACEERN
COc1cc(C)nn2c(C#N)nnc12	75847217	572905264	/nfs/dbraw/zinc/90/52/64/572905264.db2.gz	BWHIXBXKOPHJKY-UHFFFAOYSA-N	0	0	189.178	0.313	10	30		ACEERN
N#CCNCCCC(=O)NC1CC1	86275934	572905375	/nfs/dbraw/zinc/90/53/75/572905375.db2.gz	TUAGLKMTVIBAFJ-UHFFFAOYSA-N	0	0	181.239	0.158	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)CC(=O)OC	308179813	572905377	/nfs/dbraw/zinc/90/53/77/572905377.db2.gz	GUBLSDVNXWPOOA-JGVFFNPUSA-N	0	0	184.239	0.830	10	30		ACEERN
COC[C@H](O)C[C@](C)(C#N)C(C)=O	308179700	572905530	/nfs/dbraw/zinc/90/55/30/572905530.db2.gz	GQLNFHQPALNRSB-RKDXNWHRSA-N	0	0	185.223	0.503	10	30		ACEERN
CO[C@H]1CCc2c(nc(C#N)n2C)C1	75847163	572905623	/nfs/dbraw/zinc/90/56/23/572905623.db2.gz	JCIZRMBDOIBJRB-ZETCQYMHSA-N	0	0	191.234	0.795	10	30		ACEERN
CC(=O)O[C@H](C)CC[C@H]1O[C@@H]1CO	308179830	572905650	/nfs/dbraw/zinc/90/56/50/572905650.db2.gz	BXYQNGLMJPDLQO-FTLITQJKSA-N	0	0	188.223	0.478	10	30		ACEERN
CC(=O)O[C@H](C)CC[C@H]1O[C@H]1CO	308179833	572905656	/nfs/dbraw/zinc/90/56/56/572905656.db2.gz	BXYQNGLMJPDLQO-VDAHYXPESA-N	0	0	188.223	0.478	10	30		ACEERN
CCOC(=O)/C=C1\C[C@H](O)[C@@H]2O[C@H]12	308180365	572905685	/nfs/dbraw/zinc/90/56/85/572905685.db2.gz	BZOCFYUNPMOZQZ-VVVXESOCSA-N	0	0	184.191	0.008	10	30		ACEERN
COC(=O)C(C)(C)CN[C@@H](C)C#N	308181504	572905725	/nfs/dbraw/zinc/90/57/25/572905725.db2.gz	HNCPGAFNECXNQK-ZETCQYMHSA-N	0	0	184.239	0.687	10	30		ACEERN
CC(C)C(=O)CN(CC#N)CC#N	86276487	572905744	/nfs/dbraw/zinc/90/57/44/572905744.db2.gz	DQRHPTCAEMMMGU-UHFFFAOYSA-N	0	0	179.223	0.561	10	30		ACEERN
CC[C@@H](C#N)NCCC(=O)NC1CC1	86275837	572905757	/nfs/dbraw/zinc/90/57/57/572905757.db2.gz	DTPBXMGTEQSOED-QMMMGPOBSA-N	0	0	195.266	0.547	10	30		ACEERN
CN(C)c1cccc(F)c1/C(N)=N/O	75848039	572905761	/nfs/dbraw/zinc/90/57/61/572905761.db2.gz	WSQIUMVRJVWMFI-UHFFFAOYSA-N	0	0	197.213	0.986	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)CC(=O)OC	308179815	572905791	/nfs/dbraw/zinc/90/57/91/572905791.db2.gz	GUBLSDVNXWPOOA-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
OCCCNN=C1C[C@@H]2C=CC[C@H]12	308183185	572905906	/nfs/dbraw/zinc/90/59/06/572905906.db2.gz	HOYHVHDZILOLMW-IUCAKERBSA-N	0	0	180.251	0.910	10	30		ACEERN
C=CCCN(C)C(=O)C(=O)OCC	308183485	572905929	/nfs/dbraw/zinc/90/59/29/572905929.db2.gz	IIEBXLKQNWUHOF-UHFFFAOYSA-N	0	0	185.223	0.584	10	30		ACEERN
C=C(C)CCOC[C@H](O)C(=O)OC	308180777	572905988	/nfs/dbraw/zinc/90/59/88/572905988.db2.gz	CKKXKROJLCAFHA-QMMMGPOBSA-N	0	0	188.223	0.503	10	30		ACEERN
COCC[C@@H](C)C(=O)N[C@@H](C)C#N	308183258	572906020	/nfs/dbraw/zinc/90/60/20/572906020.db2.gz	HTTODJLXAPLMNY-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
C=CCN[C@](C)(CO)C(=O)OCC	308180928	572906257	/nfs/dbraw/zinc/90/62/57/572906257.db2.gz	HGPDNCVBUQEVTQ-SECBINFHSA-N	0	0	187.239	0.076	10	30		ACEERN
N#C[C@]1(NCCCO)CC[C@H]2C[C@H]21	308180471	572906266	/nfs/dbraw/zinc/90/62/66/572906266.db2.gz	CAUWBPNISXIXFK-IVZWLZJFSA-N	0	0	180.251	0.651	10	30		ACEERN
CO[C@@H]1CCc2c(nc(C#N)n2C)C1	75847162	572906328	/nfs/dbraw/zinc/90/63/28/572906328.db2.gz	JCIZRMBDOIBJRB-SSDOTTSWSA-N	0	0	191.234	0.795	10	30		ACEERN
C[C@@H]1C[C@H](O)C[C@](C)(C=NO)C1=O	308183656	572906391	/nfs/dbraw/zinc/90/63/91/572906391.db2.gz	DPENHGBTFVUCAN-BKPPORCPSA-N	0	0	185.223	0.813	10	30		ACEERN
C=CCC(=O)N1CCC[C@H]1CCO	308183563	572906469	/nfs/dbraw/zinc/90/64/69/572906469.db2.gz	DREJZDMRNIHZIA-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
N/C(CCOC1CCC1)=N\O	50520619	572906479	/nfs/dbraw/zinc/90/64/79/572906479.db2.gz	MXXRZLLFSBHPFI-UHFFFAOYSA-N	0	0	158.201	0.692	10	30		ACEERN
CN(C)/C=C1\CCC[C@@H](O)C1=O	116678809	572910252	/nfs/dbraw/zinc/91/02/52/572910252.db2.gz	IRWPIHSFHPSIHH-HYDMIIDASA-N	0	0	169.224	0.546	10	30		ACEERN
C=CCN[C@@](C)(CO)C(=O)OCC	308180929	572906690	/nfs/dbraw/zinc/90/66/90/572906690.db2.gz	HGPDNCVBUQEVTQ-VIFPVBQESA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCCCOC(=O)CC(=O)NC	308183180	572906766	/nfs/dbraw/zinc/90/67/66/572906766.db2.gz	HOHLMDOAVXAXDB-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C=C(C)CCOC[C@@H](O)C(=O)OC	308180776	572906792	/nfs/dbraw/zinc/90/67/92/572906792.db2.gz	CKKXKROJLCAFHA-MRVPVSSYSA-N	0	0	188.223	0.503	10	30		ACEERN
COCC[C@H](C)C(=O)N[C@H](C)C#N	308183257	572906855	/nfs/dbraw/zinc/90/68/55/572906855.db2.gz	HTTODJLXAPLMNY-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C[C@H](C)[C@H](O)C(=O)N1CCCC1	308181030	572906907	/nfs/dbraw/zinc/90/69/07/572906907.db2.gz	CLDFCZPLTBERNV-IUCAKERBSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C[C@@H](C)[C@H](O)C(=O)N1CCCC1	308181028	572906950	/nfs/dbraw/zinc/90/69/50/572906950.db2.gz	CLDFCZPLTBERNV-BDAKNGLRSA-N	0	0	183.251	0.792	10	30		ACEERN
C/C=C\[C@H](C)[C@H](O)C#CC(=O)OC	308181353	572907011	/nfs/dbraw/zinc/90/70/11/572907011.db2.gz	CYLOEHSLPLKPGB-CGECUYNFSA-N	0	0	182.219	0.736	10	30		ACEERN
C/C=C\[C@H](C)[C@@H](O)C#CC(=O)OC	308181354	572907014	/nfs/dbraw/zinc/90/70/14/572907014.db2.gz	CYLOEHSLPLKPGB-NSVKDGAOSA-N	0	0	182.219	0.736	10	30		ACEERN
CN[C@@H](C#N)COC1CCC1	50521393	572907017	/nfs/dbraw/zinc/90/70/17/572907017.db2.gz	CCXCTXUGYKHQRY-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
COCC[C@H](C)C(=O)N[C@@H](C)C#N	308183259	572907020	/nfs/dbraw/zinc/90/70/20/572907020.db2.gz	HTTODJLXAPLMNY-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CCOCCC=NN(C)CCOC	308180630	572907079	/nfs/dbraw/zinc/90/70/79/572907079.db2.gz	FXWDFCWQNIQVCX-UHFFFAOYSA-N	0	0	188.271	0.977	10	30		ACEERN
C#CCN(C[C@@H]1CCCO1)C(N)=O	308183762	572907053	/nfs/dbraw/zinc/90/70/53/572907053.db2.gz	HXUBKQNKMSBRJE-QMMMGPOBSA-N	0	0	182.223	0.179	10	30		ACEERN
C[C@@H]1C[C@H](O)C[C@@](C)(C=NO)C1=O	308183661	572907069	/nfs/dbraw/zinc/90/70/69/572907069.db2.gz	DPENHGBTFVUCAN-FJXKBIBVSA-N	0	0	185.223	0.813	10	30		ACEERN
C#CCS(=O)(=O)NCc1ccco1	308183229	572907091	/nfs/dbraw/zinc/90/70/91/572907091.db2.gz	HSCAPSMODBQXMX-UHFFFAOYSA-N	0	0	199.231	0.332	10	30		ACEERN
CCn1cc(C/C(N)=N/O)cn1	50539835	572907131	/nfs/dbraw/zinc/90/71/31/572907131.db2.gz	FEAQYJFDCHKBHA-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
C#CCN(C[C@H]1CCCO1)C(N)=O	308183761	572907139	/nfs/dbraw/zinc/90/71/39/572907139.db2.gz	HXUBKQNKMSBRJE-MRVPVSSYSA-N	0	0	182.223	0.179	10	30		ACEERN
CN[C@H](C#N)COC1CCC1	50521392	572907162	/nfs/dbraw/zinc/90/71/62/572907162.db2.gz	CCXCTXUGYKHQRY-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCCCC(=O)N[C@H]1C[C@H]1CO	308185100	572908042	/nfs/dbraw/zinc/90/80/42/572908042.db2.gz	IROYLOZVCAAHDO-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
N#C[C@]1(NCCCO)CC[C@@H]2C[C@@H]21	308180475	572907255	/nfs/dbraw/zinc/90/72/55/572907255.db2.gz	CAUWBPNISXIXFK-KXUCPTDWSA-N	0	0	180.251	0.651	10	30		ACEERN
OCCCNN=C1C[C@H]2C=CC[C@H]12	308183183	572907274	/nfs/dbraw/zinc/90/72/74/572907274.db2.gz	HOYHVHDZILOLMW-BDAKNGLRSA-N	0	0	180.251	0.910	10	30		ACEERN
COCC[C@@H](C)C(=O)N[C@H](C)C#N	308183256	572907511	/nfs/dbraw/zinc/90/75/11/572907511.db2.gz	HTTODJLXAPLMNY-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@@H]1C[C@@H](O)C[C@@](C)(C=NO)C1=O	308183650	572907612	/nfs/dbraw/zinc/90/76/12/572907612.db2.gz	DPENHGBTFVUCAN-BHNWBGBOSA-N	0	0	185.223	0.813	10	30		ACEERN
CCOCCC=NN1CCOCC1	308180604	572907643	/nfs/dbraw/zinc/90/76/43/572907643.db2.gz	FWTIGTOXFFCPQZ-UHFFFAOYSA-N	0	0	186.255	0.731	10	30		ACEERN
CNC(=S)c1c(C#N)cnn1C	75856751	572907692	/nfs/dbraw/zinc/90/76/92/572907692.db2.gz	YUUJKJLUEWHJOG-UHFFFAOYSA-N	0	0	180.236	0.187	10	30		ACEERN
C[C@@H]1C[C@@H](O)C[C@](C)(C=NO)C1=O	308183667	572907720	/nfs/dbraw/zinc/90/77/20/572907720.db2.gz	DPENHGBTFVUCAN-ZXFLCMHBSA-N	0	0	185.223	0.813	10	30		ACEERN
C=CCC(=O)N1CCC[C@@H]1CCO	308183562	572907762	/nfs/dbraw/zinc/90/77/62/572907762.db2.gz	DREJZDMRNIHZIA-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
Cc1nc(C(N)=NN)sc1C	75851461	572907900	/nfs/dbraw/zinc/90/79/00/572907900.db2.gz	NRLILRGKRSMONB-UHFFFAOYSA-N	0	0	170.241	0.339	10	30		ACEERN
CN(C)c1ccc(F)c(C(N)=NN)c1	75851327	572907970	/nfs/dbraw/zinc/90/79/70/572907970.db2.gz	HYWUYXVDCNRKFK-UHFFFAOYSA-N	0	0	196.229	0.471	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C[C@@H](O)CC(C)C	308185720	572910775	/nfs/dbraw/zinc/91/07/75/572910775.db2.gz	FTPHAXKOZPSUPR-GUBZILKMSA-N	0	0	188.267	0.691	10	30		ACEERN
C=CCC[C@@H](C(=O)NOC)[C@H](C)O	308185085	572908216	/nfs/dbraw/zinc/90/82/16/572908216.db2.gz	FDLJYHWZANMOHL-JGVFFNPUSA-N	0	0	187.239	0.627	10	30		ACEERN
COc1cccc(/C=N/O)n1	234896930	572908298	/nfs/dbraw/zinc/90/82/98/572908298.db2.gz	SMCRQTLDGYZLHJ-VMPITWQZSA-N	0	0	152.153	0.898	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@H]1C(=O)N(C)OC	308184641	572908309	/nfs/dbraw/zinc/90/83/09/572908309.db2.gz	DZGYEAHSJKSSEM-PRJMDXOYSA-N	0	0	185.223	0.189	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NC[C@@H](C)O	308184943	572908473	/nfs/dbraw/zinc/90/84/73/572908473.db2.gz	INDYWNUKDSDHIC-HTQZYQBOSA-N	0	0	184.239	0.078	10	30		ACEERN
C=C(C[N@@H+](C)C[C@@H](C)OC)C(=O)[O-]	308183893	572908474	/nfs/dbraw/zinc/90/84/74/572908474.db2.gz	DRIPMJZBLDNZDE-MRVPVSSYSA-N	0	0	187.239	0.594	10	30		ACEERN
COc1ccc(F)c(C(N)=NN)c1	75851320	572908568	/nfs/dbraw/zinc/90/85/68/572908568.db2.gz	VNWHPUPFMKOZLO-UHFFFAOYSA-N	0	0	183.186	0.413	10	30		ACEERN
CC(=O)c1ccc(F)c(C(N)=NN)c1	75851419	572908609	/nfs/dbraw/zinc/90/86/09/572908609.db2.gz	IAOSFENOPVRQOV-UHFFFAOYSA-N	0	0	195.197	0.607	10	30		ACEERN
C#CC[C@H](C)NC(=O)NC[C@@H](C)O	308184945	572908626	/nfs/dbraw/zinc/90/86/26/572908626.db2.gz	INDYWNUKDSDHIC-JGVFFNPUSA-N	0	0	184.239	0.078	10	30		ACEERN
C#CCC(CC#C)C(=O)OCC#N	308184964	572908707	/nfs/dbraw/zinc/90/87/07/572908707.db2.gz	INQHJHXUABSKHW-UHFFFAOYSA-N	0	0	175.187	0.716	10	30		ACEERN
C=C[C@@]1(NC(=O)OCC)CCOC1=O	35070870	572908843	/nfs/dbraw/zinc/90/88/43/572908843.db2.gz	XXUPHODOPQROJB-SECBINFHSA-N	0	0	199.206	0.604	10	30		ACEERN
CCC[C@@H]1OC[C@@H](O)[C@H](C=NO)O1	308185167	572908871	/nfs/dbraw/zinc/90/88/71/572908871.db2.gz	FJQNRXNYXBYGPD-GJMOJQLCSA-N	0	0	189.211	0.349	10	30		ACEERN
CCC[C@@H]1OC[C@H](O)[C@@H](C=NO)O1	308185168	572908895	/nfs/dbraw/zinc/90/88/95/572908895.db2.gz	FJQNRXNYXBYGPD-XLPZGREQSA-N	0	0	189.211	0.349	10	30		ACEERN
CCc1nc(C(N)=NN)sc1C	75851472	572908955	/nfs/dbraw/zinc/90/89/55/572908955.db2.gz	UXHHQCYRULRAHI-UHFFFAOYSA-N	0	0	184.268	0.593	10	30		ACEERN
C=C[C@H](O)[C@H]1C[C@@H]1C(=O)N(C)OC	308184640	572908980	/nfs/dbraw/zinc/90/89/80/572908980.db2.gz	DZGYEAHSJKSSEM-FXQIFTODSA-N	0	0	185.223	0.189	10	30		ACEERN
C=CCC[C@@H](C(=O)NOC)[C@@H](C)O	308185081	572909013	/nfs/dbraw/zinc/90/90/13/572909013.db2.gz	FDLJYHWZANMOHL-HTQZYQBOSA-N	0	0	187.239	0.627	10	30		ACEERN
C[C@@H]([C@@H](C)C(=O)[O-])[N@H+](C)CCC#N	86305974	572909037	/nfs/dbraw/zinc/90/90/37/572909037.db2.gz	LLSWQAGFGURYIY-SFYZADRCSA-N	0	0	184.239	0.941	10	30		ACEERN
C#CCCCC(=O)N[C@H]1C[C@@H]1CO	308185097	572909055	/nfs/dbraw/zinc/90/90/55/572909055.db2.gz	IROYLOZVCAAHDO-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CCC[C@@H]1OC[C@@H](O)[C@@H](C=NO)O1	308185166	572909074	/nfs/dbraw/zinc/90/90/74/572909074.db2.gz	FJQNRXNYXBYGPD-BWZBUEFSSA-N	0	0	189.211	0.349	10	30		ACEERN
NN=C(N)c1nc2cnccc2s1	75851483	572909175	/nfs/dbraw/zinc/90/91/75/572909175.db2.gz	OXZPSGBVTZFSEZ-UHFFFAOYSA-N	0	0	193.235	0.270	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)NCCCC=C	308184891	572909195	/nfs/dbraw/zinc/90/91/95/572909195.db2.gz	JAGDGNINDUWRAU-SECBINFHSA-N	0	0	180.251	0.419	10	30		ACEERN
N[NH+]=C(N)c1ccc(F)c(C(=O)[O-])c1	75851415	572909206	/nfs/dbraw/zinc/90/92/06/572909206.db2.gz	NANQPHUTRFQSKD-UHFFFAOYSA-N	0	0	197.169	0.103	10	30		ACEERN
COC[C@@H](O)C[C@]1(C#N)CCCN1	308184438	572909212	/nfs/dbraw/zinc/90/92/12/572909212.db2.gz	FBJCKYIVBMYMBZ-IUCAKERBSA-N	0	0	184.239	0.030	10	30		ACEERN
C=CCC[C@H](C(=O)NOC)[C@@H](C)O	308185091	572909234	/nfs/dbraw/zinc/90/92/34/572909234.db2.gz	FDLJYHWZANMOHL-SFYZADRCSA-N	0	0	187.239	0.627	10	30		ACEERN
NN=C(N)c1nc2ccncc2s1	75851479	572909275	/nfs/dbraw/zinc/90/92/75/572909275.db2.gz	NRILTLPGHMIBPH-UHFFFAOYSA-N	0	0	193.235	0.270	10	30		ACEERN
CN(C)/C=C1\CCC[C@H](O)C1=O	116678811	572909279	/nfs/dbraw/zinc/90/92/79/572909279.db2.gz	IRWPIHSFHPSIHH-CZEYKFRCSA-N	0	0	169.224	0.546	10	30		ACEERN
C=C(C(=O)[C@@H](N)COC)C(F)(F)F	308182245	572910860	/nfs/dbraw/zinc/91/08/60/572910860.db2.gz	DAZCBHZCXSLZDV-YFKPBYRVSA-N	0	0	197.156	0.648	10	30		ACEERN
C[C@H](C(=O)[O-])[C@@H](C)[N@H+](C)CCC#N	86305967	572909307	/nfs/dbraw/zinc/90/93/07/572909307.db2.gz	LLSWQAGFGURYIY-JGVFFNPUSA-N	0	0	184.239	0.941	10	30		ACEERN
C=CCC[C@H](C(=O)NOC)[C@H](C)O	308185096	572909319	/nfs/dbraw/zinc/90/93/19/572909319.db2.gz	FDLJYHWZANMOHL-YUMQZZPRSA-N	0	0	187.239	0.627	10	30		ACEERN
COC[C@H](O)C[C@]1(C#N)CCCN1	308184434	572909328	/nfs/dbraw/zinc/90/93/28/572909328.db2.gz	FBJCKYIVBMYMBZ-BDAKNGLRSA-N	0	0	184.239	0.030	10	30		ACEERN
CN(C)c1cccc(F)c1C(N)=NN	75851330	572909335	/nfs/dbraw/zinc/90/93/35/572909335.db2.gz	QAUXLFLQHFZIRA-UHFFFAOYSA-N	0	0	196.229	0.471	10	30		ACEERN
NN=C(N)c1nc2ccccc2s1	75851443	572909355	/nfs/dbraw/zinc/90/93/55/572909355.db2.gz	AZURFGUCOWUERT-UHFFFAOYSA-N	0	0	192.247	0.875	10	30		ACEERN
C=C(C[N@@H+](C)C[C@H](C)OC)C(=O)[O-]	308183900	572909360	/nfs/dbraw/zinc/90/93/60/572909360.db2.gz	DRIPMJZBLDNZDE-QMMMGPOBSA-N	0	0	187.239	0.594	10	30		ACEERN
N[NH+]=C(N)c1ccc([O-])c(Cl)c1	75851383	572909470	/nfs/dbraw/zinc/90/94/70/572909470.db2.gz	WOWWWCKJOYHBJF-UHFFFAOYSA-N	0	0	185.614	0.625	10	30		ACEERN
C#CCN(CC#C)C(=O)N(C)C	308184274	572909488	/nfs/dbraw/zinc/90/94/88/572909488.db2.gz	IJJOTNHZJOQGJE-UHFFFAOYSA-N	0	0	164.208	0.236	10	30		ACEERN
COC[C@@H](O)C[C@@]1(C#N)CCCN1	308184436	572909514	/nfs/dbraw/zinc/90/95/14/572909514.db2.gz	FBJCKYIVBMYMBZ-DTWKUNHWSA-N	0	0	184.239	0.030	10	30		ACEERN
CCC[C@@H]1OC[C@H](O)[C@H](C=NO)O1	308185165	572909539	/nfs/dbraw/zinc/90/95/39/572909539.db2.gz	FJQNRXNYXBYGPD-BIIVOSGPSA-N	0	0	189.211	0.349	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)NCCCC=C	308184892	572909543	/nfs/dbraw/zinc/90/95/43/572909543.db2.gz	JAGDGNINDUWRAU-VIFPVBQESA-N	0	0	180.251	0.419	10	30		ACEERN
C#CCCCC(=O)N[C@@H]1C[C@@H]1CO	308185101	572909559	/nfs/dbraw/zinc/90/95/59/572909559.db2.gz	IROYLOZVCAAHDO-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C[C@H](O)[C@@H]1C[C@@H]1C(=O)N(C)OC	308184639	572909584	/nfs/dbraw/zinc/90/95/84/572909584.db2.gz	DZGYEAHSJKSSEM-CSMHCCOUSA-N	0	0	185.223	0.189	10	30		ACEERN
COC[C@H](O)C[C@@]1(C#N)CCCN1	308184440	572909610	/nfs/dbraw/zinc/90/96/10/572909610.db2.gz	FBJCKYIVBMYMBZ-RKDXNWHRSA-N	0	0	184.239	0.030	10	30		ACEERN
COC1CC(NC(=O)C2(C#N)CC2)C1	234623364	572909649	/nfs/dbraw/zinc/90/96/49/572909649.db2.gz	RCPWSNJFYWMEAH-UHFFFAOYSA-N	0	0	194.234	0.584	10	30		ACEERN
NC(=NO)c1cnn(CCCF)c1	308184643	572909712	/nfs/dbraw/zinc/90/97/12/572909712.db2.gz	DZHMOWNBOFFALM-UHFFFAOYSA-N	0	0	186.190	0.337	10	30		ACEERN
Cc1cc(/C(N)=[NH+]\N)c([O-])cc1Cl	75851395	572909827	/nfs/dbraw/zinc/90/98/27/572909827.db2.gz	BQZMDZADIIMOGZ-UHFFFAOYSA-N	0	0	199.641	0.933	10	30		ACEERN
C#CCCCC(=O)N[C@@H]1C[C@H]1CO	308185099	572910021	/nfs/dbraw/zinc/91/00/21/572910021.db2.gz	IROYLOZVCAAHDO-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
NN=C(N)c1ccc(O)cc1F	75851371	572910028	/nfs/dbraw/zinc/91/00/28/572910028.db2.gz	VHZRJNBBTINYSF-UHFFFAOYSA-N	0	0	169.159	0.110	10	30		ACEERN
NN=C(N)c1c(F)ccc(F)c1F	75851326	572910039	/nfs/dbraw/zinc/91/00/39/572910039.db2.gz	PFTWSXYHDQKRAY-UHFFFAOYSA-N	0	0	189.140	0.683	10	30		ACEERN
CN(C)c1cccc(C(N)=NN)c1F	75851329	572910162	/nfs/dbraw/zinc/91/01/62/572910162.db2.gz	DGTQHDGKNQVLNL-UHFFFAOYSA-N	0	0	196.229	0.471	10	30		ACEERN
N[NH+]=C(N)c1cc(F)cc(C(=O)[O-])c1	75851418	572910202	/nfs/dbraw/zinc/91/02/02/572910202.db2.gz	NIOGAUIAYJFKDI-UHFFFAOYSA-N	0	0	197.169	0.103	10	30		ACEERN
C[C@H](C(=O)[O-])[C@H](C)[N@H+](C)CCC#N	86305971	572910271	/nfs/dbraw/zinc/91/02/71/572910271.db2.gz	LLSWQAGFGURYIY-YUMQZZPRSA-N	0	0	184.239	0.941	10	30		ACEERN
NN=C(N)c1cc(F)ccc1O	75851370	572910301	/nfs/dbraw/zinc/91/03/01/572910301.db2.gz	XYRZJRRMAWRZBC-UHFFFAOYSA-N	0	0	169.159	0.110	10	30		ACEERN
C=C[C@]1(NC(=O)OCC)CCOC1=O	35070872	572910305	/nfs/dbraw/zinc/91/03/05/572910305.db2.gz	XXUPHODOPQROJB-VIFPVBQESA-N	0	0	199.206	0.604	10	30		ACEERN
C#CCC[NH2+][C@@H](C)[C@H](C)C(=O)[O-]	86301949	572910330	/nfs/dbraw/zinc/91/03/30/572910330.db2.gz	SGAULYGHIOUQED-YUMQZZPRSA-N	0	0	169.224	0.709	10	30		ACEERN
C#CCC[NH2+][C@H](C)[C@@H](C)C(=O)[O-]	86301947	572910344	/nfs/dbraw/zinc/91/03/44/572910344.db2.gz	SGAULYGHIOUQED-HTQZYQBOSA-N	0	0	169.224	0.709	10	30		ACEERN
C[C@@H](C(=O)[O-])[C@@H](C)[N@H+](C)CCC#N	86305969	572910636	/nfs/dbraw/zinc/91/06/36/572910636.db2.gz	LLSWQAGFGURYIY-HTQZYQBOSA-N	0	0	184.239	0.941	10	30		ACEERN
C#CCC[NH2+][C@H](C)[C@H](C)C(=O)[O-]	86301946	572910733	/nfs/dbraw/zinc/91/07/33/572910733.db2.gz	SGAULYGHIOUQED-JGVFFNPUSA-N	0	0	169.224	0.709	10	30		ACEERN
NC(=NOCC(F)F)[C@@H]1CCCO1	308182612	572910992	/nfs/dbraw/zinc/91/09/92/572910992.db2.gz	HFZZKDUUKYCFPV-YFKPBYRVSA-N	0	0	194.181	0.719	10	30		ACEERN
N#Cc1cccnc1-c1cc(N)n[nH]1	75880040	572911149	/nfs/dbraw/zinc/91/11/49/572911149.db2.gz	HTZHWRVVUZPREE-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
CCC(=O)[C@@H](C#N)C(=O)NC1CC1	308185457	572911186	/nfs/dbraw/zinc/91/11/86/572911186.db2.gz	JKBMECIQAQGCFT-SSDOTTSWSA-N	0	0	180.207	0.384	10	30		ACEERN
N#Cc1ccccc1OCCON	75880819	572911189	/nfs/dbraw/zinc/91/11/89/572911189.db2.gz	ULXWKNGDSIDMCV-UHFFFAOYSA-N	0	0	178.191	0.827	10	30		ACEERN
Cn1ncc(C#N)c1-c1ccc(N)nc1	75878282	572911435	/nfs/dbraw/zinc/91/14/35/572911435.db2.gz	QZZIPHXHPFCBFL-UHFFFAOYSA-N	0	0	199.217	0.936	10	30		ACEERN
CNC(=S)c1ncccc1C#N	75856620	572911446	/nfs/dbraw/zinc/91/14/46/572911446.db2.gz	PGWBQVWFULSPPB-UHFFFAOYSA-N	0	0	177.232	0.848	10	30		ACEERN
C=CCOC(=S)NC(C)=O	196707662	572911464	/nfs/dbraw/zinc/91/14/64/572911464.db2.gz	ORBMXOTZMZMBQY-UHFFFAOYSA-N	0	0	159.210	0.610	10	30		ACEERN
C[C@H](C#N)[S@](=O)C[C@@H]1CCCO1	235407510	572919624	/nfs/dbraw/zinc/91/96/24/572919624.db2.gz	WTYBUEZZKCSVRK-RGNHYFCHSA-N	0	0	187.264	0.826	10	30		ACEERN
N#Cc1ccc(OCCON)cc1F	75880799	572911491	/nfs/dbraw/zinc/91/14/91/572911491.db2.gz	WJFSOYOZYPEORY-UHFFFAOYSA-N	0	0	196.181	0.966	10	30		ACEERN
N#Cc1c(F)cccc1OCCON	75880820	572911538	/nfs/dbraw/zinc/91/15/38/572911538.db2.gz	RUCAWRFIORTFNP-UHFFFAOYSA-N	0	0	196.181	0.966	10	30		ACEERN
C=C(C(=O)[C@H](N)COC)C(F)(F)F	308182244	572911629	/nfs/dbraw/zinc/91/16/29/572911629.db2.gz	DAZCBHZCXSLZDV-RXMQYKEDSA-N	0	0	197.156	0.648	10	30		ACEERN
N#Cc1ccc(OCCON)cc1	75880797	572911634	/nfs/dbraw/zinc/91/16/34/572911634.db2.gz	IKTBRGPFDOGEHF-UHFFFAOYSA-N	0	0	178.191	0.827	10	30		ACEERN
N#Cc1ccc(OCCON)c(F)c1	75880803	572911707	/nfs/dbraw/zinc/91/17/07/572911707.db2.gz	GRXBURBNSCQCTB-UHFFFAOYSA-N	0	0	196.181	0.966	10	30		ACEERN
C#CCCON=C(N)[C@@H]1CCOC1	308182061	572911721	/nfs/dbraw/zinc/91/17/21/572911721.db2.gz	GYHGZPFAVNVAMS-MRVPVSSYSA-N	0	0	182.223	0.335	10	30		ACEERN
CCCC(C#N)C(=O)[C@H]1COCCO1	86314402	572912267	/nfs/dbraw/zinc/91/22/67/572912267.db2.gz	IMIIQQBKSOWNRU-RKDXNWHRSA-N	0	0	197.234	0.911	10	30		ACEERN
CCC(=O)[C@H](C#N)C(=O)NC1CC1	308185464	572911797	/nfs/dbraw/zinc/91/17/97/572911797.db2.gz	JKBMECIQAQGCFT-ZETCQYMHSA-N	0	0	180.207	0.384	10	30		ACEERN
C=C[C@H](O)[C@H](O)C[C@H](O)CC(C)C	308185721	572911946	/nfs/dbraw/zinc/91/19/46/572911946.db2.gz	FTPHAXKOZPSUPR-KXUCPTDWSA-N	0	0	188.267	0.691	10	30		ACEERN
Cn1c(SCCCC#N)n[nH]c1=O	57439869	572912001	/nfs/dbraw/zinc/91/20/01/572912001.db2.gz	KUWZDWKAGAGPOY-UHFFFAOYSA-N	0	0	198.251	0.504	10	30		ACEERN
C=C[C@H](O)[C@H](O)C[C@@H](O)CC(C)C	308185722	572912071	/nfs/dbraw/zinc/91/20/71/572912071.db2.gz	FTPHAXKOZPSUPR-LPEHRKFASA-N	0	0	188.267	0.691	10	30		ACEERN
CC#CCS(=O)(=O)N[C@H](C)CC	307968797	572912100	/nfs/dbraw/zinc/91/21/00/572912100.db2.gz	FIVCYRBFJPVNKR-MRVPVSSYSA-N	0	0	189.280	0.728	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C[C@H](O)CC(C)C	308185723	572912114	/nfs/dbraw/zinc/91/21/14/572912114.db2.gz	FTPHAXKOZPSUPR-UTLUCORTSA-N	0	0	188.267	0.691	10	30		ACEERN
COc1ccc(F)c(C(=O)NO)c1	75898807	572912151	/nfs/dbraw/zinc/91/21/51/572912151.db2.gz	LUVGHDWGTOPLLO-UHFFFAOYSA-N	0	0	185.154	0.953	10	30		ACEERN
NC(=NOCC(F)F)[C@H]1CCCO1	308182611	572912171	/nfs/dbraw/zinc/91/21/71/572912171.db2.gz	HFZZKDUUKYCFPV-RXMQYKEDSA-N	0	0	194.181	0.719	10	30		ACEERN
CN[C@@H](C#N)Cn1cc(OC)cn1	308182396	572912182	/nfs/dbraw/zinc/91/21/82/572912182.db2.gz	IABVRZCEVDZMJA-ZETCQYMHSA-N	0	0	180.211	0.003	10	30		ACEERN
C=CCN1C(=O)O[C@@H](C=C)[C@@H]1CO	308182912	572913017	/nfs/dbraw/zinc/91/30/17/572913017.db2.gz	DGNWRTSQVJIRSB-YUMQZZPRSA-N	0	0	183.207	0.540	10	30		ACEERN
CC[C@@]1(C)COCCN1CC=O	687934890	572913160	/nfs/dbraw/zinc/91/31/60/572913160.db2.gz	PFSHFUBTJWUGJA-VIFPVBQESA-N	0	0	171.240	0.686	10	30		ACEERN
CCC=CC(=O)Cc1cnn(C)n1	308188115	572913984	/nfs/dbraw/zinc/91/39/84/572913984.db2.gz	HFACMCQFYPKUFY-PLNGDYQASA-N	0	0	179.223	0.893	10	30		ACEERN
CC[C@]1(C)COCCN1CC=O	687934887	572913260	/nfs/dbraw/zinc/91/32/60/572913260.db2.gz	PFSHFUBTJWUGJA-SECBINFHSA-N	0	0	171.240	0.686	10	30		ACEERN
C[C@@H](C#N)OCCO[C@@H]1CCOC1	308186072	572913263	/nfs/dbraw/zinc/91/32/63/572913263.db2.gz	JTIZKJMQTGHMQI-DTWKUNHWSA-N	0	0	185.223	0.721	10	30		ACEERN
CCN(CC#N)C[C@H]1CCC(=O)N1	308186152	572913448	/nfs/dbraw/zinc/91/34/48/572913448.db2.gz	JXCFVQJHZVGXNU-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C/C=C/CCC(=O)[C@@H]1O[C@@H]1C(N)=O	238009166	572913480	/nfs/dbraw/zinc/91/34/80/572913480.db2.gz	YOZXZKACPVZSDD-HZIBQTDNSA-N	0	0	183.207	0.165	10	30		ACEERN
C[C@@H]1C[C@@]1(C)[C@@H](C#N)NCCCO	714593730	572913809	/nfs/dbraw/zinc/91/38/09/572913809.db2.gz	FBDUQWVFFHISPU-OPRDCNLKSA-N	0	0	182.267	0.897	10	30		ACEERN
CCCC(C#N)C(=O)[C@H]1COCCO1	86314401	572914206	/nfs/dbraw/zinc/91/42/06/572914206.db2.gz	IMIIQQBKSOWNRU-DTWKUNHWSA-N	0	0	197.234	0.911	10	30		ACEERN
CC#CC(C)(C)[NH2+]CCC(=O)[O-]	238024940	572914259	/nfs/dbraw/zinc/91/42/59/572914259.db2.gz	VTWQTCILANGJRC-UHFFFAOYSA-N	0	0	169.224	0.853	10	30		ACEERN
C=CCN1C(=O)O[C@H](C=C)[C@@H]1CO	308182905	572914408	/nfs/dbraw/zinc/91/44/08/572914408.db2.gz	DGNWRTSQVJIRSB-JGVFFNPUSA-N	0	0	183.207	0.540	10	30		ACEERN
C/C(=C\C[C@H](O)C(C)(C)O)[C@H]1CO1	238027412	572915157	/nfs/dbraw/zinc/91/51/57/572915157.db2.gz	KMKGQUZWSOIKEC-CNTVWIKJSA-N	0	0	186.251	0.853	10	30		ACEERN
CN(C(=O)[C@@H]1CCCO1)C(C)(C)C#N	57489967	572914514	/nfs/dbraw/zinc/91/45/14/572914514.db2.gz	RXPJSFPHDCDCRA-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
C=CCC(CO)(CO)CC#CC	238026663	572914549	/nfs/dbraw/zinc/91/45/49/572914549.db2.gz	LPQUGSXNFZDLBU-UHFFFAOYSA-N	0	0	168.236	0.947	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C/[C@H](C)O	238023746	572914552	/nfs/dbraw/zinc/91/45/52/572914552.db2.gz	WCYDKJXIAMJMAR-PUCWJLDJSA-N	0	0	182.219	0.878	10	30		ACEERN
CC[C@@H](C#N)N(C)CC=NO	714594741	572914560	/nfs/dbraw/zinc/91/45/60/572914560.db2.gz	VZGHBFIZAOFTBO-ZETCQYMHSA-N	0	0	155.201	0.680	10	30		ACEERN
C=CCOC(=O)CCCNC(N)=O	308188082	572914605	/nfs/dbraw/zinc/91/46/05/572914605.db2.gz	KWPZNUXPWIGEPV-UHFFFAOYSA-N	0	0	186.211	0.164	10	30		ACEERN
CC#CCCC(=O)C[C@H](O)C(C)=O	238027445	572914617	/nfs/dbraw/zinc/91/46/17/572914617.db2.gz	PSASHZKBJATZRR-JTQLQIEISA-N	0	0	182.219	0.699	10	30		ACEERN
C[C@@H]1C[C@]1(C)[C@H](C#N)NCCCO	714593732	572914642	/nfs/dbraw/zinc/91/46/42/572914642.db2.gz	FBDUQWVFFHISPU-UTLUCORTSA-N	0	0	182.267	0.897	10	30		ACEERN
CC[C@H](C#N)N(C)CC=NO	714594732	572914710	/nfs/dbraw/zinc/91/47/10/572914710.db2.gz	VZGHBFIZAOFTBO-SSDOTTSWSA-N	0	0	155.201	0.680	10	30		ACEERN
CCOc1cc(C#N)n[nH]1	221546574	572914716	/nfs/dbraw/zinc/91/47/16/572914716.db2.gz	HBYBLXZGUBWFLZ-UHFFFAOYSA-N	0	0	137.142	0.680	10	30		ACEERN
CC#CCCC(=O)C[C@@H](O)C(C)=O	238027417	572915136	/nfs/dbraw/zinc/91/51/36/572915136.db2.gz	PSASHZKBJATZRR-SNVBAGLBSA-N	0	0	182.219	0.699	10	30		ACEERN
C#CCC(CO)(CO)CC#CC	238026630	572914765	/nfs/dbraw/zinc/91/47/65/572914765.db2.gz	DIASPHQWYUYLIH-UHFFFAOYSA-N	0	0	166.220	0.394	10	30		ACEERN
C[C@H](C#N)OCCO[C@H]1CCOC1	308186071	572914998	/nfs/dbraw/zinc/91/49/98/572914998.db2.gz	JTIZKJMQTGHMQI-BDAKNGLRSA-N	0	0	185.223	0.721	10	30		ACEERN
C[C@@H](C#N)OCCO[C@H]1CCOC1	308186073	572915013	/nfs/dbraw/zinc/91/50/13/572915013.db2.gz	JTIZKJMQTGHMQI-IUCAKERBSA-N	0	0	185.223	0.721	10	30		ACEERN
CC#CC(=O)OCCCCO	238023519	572915019	/nfs/dbraw/zinc/91/50/19/572915019.db2.gz	MZHVBOQMQGLBQV-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
CC#CC(=O)O[C@@H](C)/C=C/[C@H](C)O	238023712	572915098	/nfs/dbraw/zinc/91/50/98/572915098.db2.gz	WCYDKJXIAMJMAR-YKAJXJTPSA-N	0	0	182.219	0.878	10	30		ACEERN
C#CCCCC(=O)NCC[C@@H](C)O	308186470	572915215	/nfs/dbraw/zinc/91/52/15/572915215.db2.gz	JPCNFWUKJLYLCN-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
C=CCC(=O)NCNC(=O)CC=C	238046266	572915393	/nfs/dbraw/zinc/91/53/93/572915393.db2.gz	NFMBAUFVJMAXGN-UHFFFAOYSA-N	0	0	182.223	0.329	10	30		ACEERN
N#C[C@@H](OCCCO)c1csnn1	308188465	572915481	/nfs/dbraw/zinc/91/54/81/572915481.db2.gz	HLBFBSADOFATCD-SSDOTTSWSA-N	0	0	199.235	0.502	10	30		ACEERN
CC(=O)N1CCC[C@@H](O)[C@@H]1CCC=O	238044915	572915482	/nfs/dbraw/zinc/91/54/82/572915482.db2.gz	GKEYIMJKBHMIRH-VHSXEESVSA-N	0	0	199.250	0.337	10	30		ACEERN
CO[C@H]1C=CC(=O)C[C@@H]1F	207441864	572915518	/nfs/dbraw/zinc/91/55/18/572915518.db2.gz	LXSJORKQIWIEDX-BQBZGAKWSA-N	0	0	144.145	0.869	10	30		ACEERN
CC(=O)N1CCC[C@H](O)[C@H]1CCC=O	238045816	572915547	/nfs/dbraw/zinc/91/55/47/572915547.db2.gz	GKEYIMJKBHMIRH-ZJUUUORDSA-N	0	0	199.250	0.337	10	30		ACEERN
C=CCC(=O)NCC[C@@H]1C[NH2+]CCO1	238046209	572915584	/nfs/dbraw/zinc/91/55/84/572915584.db2.gz	PKKPYHWNFDQYAJ-SECBINFHSA-N	0	0	198.266	0.057	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NCC1CC1	308188744	572915635	/nfs/dbraw/zinc/91/56/35/572915635.db2.gz	LUJVEBIWUXDESW-QMMMGPOBSA-N	0	0	184.239	0.243	10	30		ACEERN
CC[C@H](CC#N)N(C)CCNC(C)=O	308188878	572915681	/nfs/dbraw/zinc/91/56/81/572915681.db2.gz	MBFGXVCZRAQBOP-SNVBAGLBSA-N	0	0	197.282	0.747	10	30		ACEERN
CC[C@@H](CC#N)N(C)CCNC(C)=O	308188876	572915763	/nfs/dbraw/zinc/91/57/63/572915763.db2.gz	MBFGXVCZRAQBOP-JTQLQIEISA-N	0	0	197.282	0.747	10	30		ACEERN
C=CCNC=C(C(C)=O)C(C)=O	238042651	572916130	/nfs/dbraw/zinc/91/61/30/572916130.db2.gz	SZZDSSYAKNYTMM-UHFFFAOYSA-N	0	0	167.208	0.824	10	30		ACEERN
CC(=O)N1CCC[C@H](O)[C@@H]1CCC=O	238045774	572916139	/nfs/dbraw/zinc/91/61/39/572916139.db2.gz	GKEYIMJKBHMIRH-UWVGGRQHSA-N	0	0	199.250	0.337	10	30		ACEERN
C=CCOC[C@@H](O)COC#CC	238038758	572916144	/nfs/dbraw/zinc/91/61/44/572916144.db2.gz	SWMQJJXUDSOLCR-SECBINFHSA-N	0	0	170.208	0.547	10	30		ACEERN
C=C[C@@H](CO)OC(=O)/C=C/C	237994632	572916236	/nfs/dbraw/zinc/91/62/36/572916236.db2.gz	ZDRHJYYXVISSDU-MZTFZBDOSA-N	0	0	156.181	0.653	10	30		ACEERN
N#CCN(C(=O)[C@@H]1CCO1)C1CC1	308188711	572916342	/nfs/dbraw/zinc/91/63/42/572916342.db2.gz	LQQYTEYZGCLGFQ-QMMMGPOBSA-N	0	0	180.207	0.290	10	30		ACEERN
C=CCN(C#N)CCOC	234624115	572916355	/nfs/dbraw/zinc/91/63/55/572916355.db2.gz	NCBKTHDVOOWJTO-UHFFFAOYSA-N	0	0	140.186	0.602	10	30		ACEERN
C=C(CC/C=C(\C)CO)[C@@H](O)CO	238043443	572916447	/nfs/dbraw/zinc/91/64/47/572916447.db2.gz	KQEQOQFRAQMUKP-GOJXHPMJSA-N	0	0	186.251	0.615	10	30		ACEERN
C=CCOC(=O)/C=C(/C)CO	238042730	572916560	/nfs/dbraw/zinc/91/65/60/572916560.db2.gz	JWAWDENBFGVZBX-ALCCZGGFSA-N	0	0	156.181	0.654	10	30		ACEERN
C=CCN(CC=C)C(=O)C(C)=O	238044300	572916759	/nfs/dbraw/zinc/91/67/59/572916759.db2.gz	DOWBMKDWQNTSLT-UHFFFAOYSA-N	0	0	167.208	0.776	10	30		ACEERN
C=CCOCCN1CCCNC1=O	308188797	572916838	/nfs/dbraw/zinc/91/68/38/572916838.db2.gz	LWVVZHNDCRJMNO-UHFFFAOYSA-N	0	0	184.239	0.604	10	30		ACEERN
C=CC[C@@H](OC(C)=O)[C@H]1CCC(=O)N1	238084572	572916853	/nfs/dbraw/zinc/91/68/53/572916853.db2.gz	CCPAXOXQPQFNOE-RKDXNWHRSA-N	0	0	197.234	0.773	10	30		ACEERN
C=CC[C@@]([NH3+])(CC#CC)C(=O)[O-]	238037909	572916858	/nfs/dbraw/zinc/91/68/58/572916858.db2.gz	MDJXBJNAKRBEIM-SECBINFHSA-N	0	0	167.208	0.758	10	30		ACEERN
CN/N=C\c1ccccn1	72231337	572916892	/nfs/dbraw/zinc/91/68/92/572916892.db2.gz	GWYOGAHYRLKABA-POHAHGRESA-N	0	0	135.170	0.635	10	30		ACEERN
CO[C@@H]1C=CC(=O)C[C@H]1F	207441912	572917008	/nfs/dbraw/zinc/91/70/08/572917008.db2.gz	LXSJORKQIWIEDX-RNFRBKRXSA-N	0	0	144.145	0.869	10	30		ACEERN
C=CCC(=O)NCC[C@H]1C[NH2+]CCO1	238046231	572917019	/nfs/dbraw/zinc/91/70/19/572917019.db2.gz	PKKPYHWNFDQYAJ-VIFPVBQESA-N	0	0	198.266	0.057	10	30		ACEERN
C#CCCC(=O)CCCNC(C)=O	238084793	572917050	/nfs/dbraw/zinc/91/70/50/572917050.db2.gz	KROVJSSWPHKEJN-UHFFFAOYSA-N	0	0	181.235	0.885	10	30		ACEERN
CC(=O)N1CCC[C@@H](O)[C@H]1CCC=O	238044993	572917503	/nfs/dbraw/zinc/91/75/03/572917503.db2.gz	GKEYIMJKBHMIRH-NXEZZACHSA-N	0	0	199.250	0.337	10	30		ACEERN
C/C(CC(C)(C)O)=N\CC(N)=O	238037210	572917601	/nfs/dbraw/zinc/91/76/01/572917601.db2.gz	HGKAIGHYXZQTLR-UXBLZVDNSA-N	0	0	172.228	0.094	10	30		ACEERN
C=C[C@H](CO)OC(=O)/C=C/C	237994426	572917734	/nfs/dbraw/zinc/91/77/34/572917734.db2.gz	ZDRHJYYXVISSDU-OHCKJTPYSA-N	0	0	156.181	0.653	10	30		ACEERN
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C#CC[NH2+][C@]1(C(=O)[O-])CCO[C@@H](C)C1	69547275	572918157	/nfs/dbraw/zinc/91/81/57/572918157.db2.gz	UYLMIHFDSMYSEO-WCBMZHEXSA-N	0	0	197.234	0.232	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCO[C@H](C)C1	69547274	572918223	/nfs/dbraw/zinc/91/82/23/572918223.db2.gz	UYLMIHFDSMYSEO-PSASIEDQSA-N	0	0	197.234	0.232	10	30		ACEERN
C[C@@H]1SCC[C@@]1(C#N)OCCO	235409586	572918271	/nfs/dbraw/zinc/91/82/71/572918271.db2.gz	VMJJTIGLFKXRCV-YUMQZZPRSA-N	0	0	187.264	0.783	10	30		ACEERN
O=CCCC(=O)N1CCC(F)(F)C1	308189395	572918382	/nfs/dbraw/zinc/91/83/82/572918382.db2.gz	MFENGKGDIJJKTN-UHFFFAOYSA-N	0	0	191.177	0.833	10	30		ACEERN
C/C=C/[C@H](O)CC(=O)/C=C/N(C)C	238055570	572918442	/nfs/dbraw/zinc/91/84/42/572918442.db2.gz	PDVUBQHVMWFYBB-IAKNQCKFSA-N	0	0	183.251	0.958	10	30		ACEERN
C=CCCN1C(=O)CC[C@H]1C=O	238058044	572918478	/nfs/dbraw/zinc/91/84/78/572918478.db2.gz	JSBPCTJMXGORQC-QMMMGPOBSA-N	0	0	167.208	0.752	10	30		ACEERN
CC(C)NC(=O)c1c(C#N)cnn1C	75907846	572918482	/nfs/dbraw/zinc/91/84/82/572918482.db2.gz	YKRXDHYIZHXLPR-UHFFFAOYSA-N	0	0	192.222	0.430	10	30		ACEERN
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C/C(N)=C1\C(=O)CCCCNC1=O	238049432	572918535	/nfs/dbraw/zinc/91/85/35/572918535.db2.gz	YDSWKOXONNVUKI-VURMDHGXSA-N	0	0	182.223	0.088	10	30		ACEERN
C#CCCC(=O)N1CC[C@@](C)(O)C1	235411109	572920338	/nfs/dbraw/zinc/92/03/38/572920338.db2.gz	FHZIBZMXNDPPRF-SNVBAGLBSA-N	0	0	181.235	0.383	10	30		ACEERN
C=CCCSC1=CC(=O)NC1=O	238060058	572918561	/nfs/dbraw/zinc/91/85/61/572918561.db2.gz	XUDMYMGEAAXKSM-UHFFFAOYSA-N	0	0	183.232	0.836	10	30		ACEERN
C#CCC(CC#C)(C(C)=O)C(N)=O	238051495	572918624	/nfs/dbraw/zinc/91/86/24/572918624.db2.gz	IWGGCUWAECCGON-UHFFFAOYSA-N	0	0	177.203	0.094	10	30		ACEERN
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C=CCOCCN1CCNC1=O	116709770	572918703	/nfs/dbraw/zinc/91/87/03/572918703.db2.gz	VWJAWTNSQUPJSW-UHFFFAOYSA-N	0	0	170.212	0.214	10	30		ACEERN
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C=CCCN1C(=O)OC[C@@H]1C=O	238057921	572918796	/nfs/dbraw/zinc/91/87/96/572918796.db2.gz	FSPXPQVQCBEDSL-ZETCQYMHSA-N	0	0	169.180	0.582	10	30		ACEERN
C=CCCOC1=CC(=O)NCC1	238058962	572918865	/nfs/dbraw/zinc/91/88/65/572918865.db2.gz	WFVHRSJWKIJBTF-UHFFFAOYSA-N	0	0	167.208	0.983	10	30		ACEERN
C#CCC(=O)N1CCC[C@@](C)(O)C1	235408342	572918960	/nfs/dbraw/zinc/91/89/60/572918960.db2.gz	DRQRVIXGGNWZCI-SNVBAGLBSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCO[C@@H](C)C1	69547271	572919286	/nfs/dbraw/zinc/91/92/86/572919286.db2.gz	UYLMIHFDSMYSEO-WPRPVWTQSA-N	0	0	197.234	0.232	10	30		ACEERN
C=CCCN1C(=O)OC[C@H]1C=O	238058072	572919334	/nfs/dbraw/zinc/91/93/34/572919334.db2.gz	FSPXPQVQCBEDSL-SSDOTTSWSA-N	0	0	169.180	0.582	10	30		ACEERN
C=CCCC(=O)NCCC=O	238049653	572919382	/nfs/dbraw/zinc/91/93/82/572919382.db2.gz	UCAALAFPFQCQMC-UHFFFAOYSA-N	0	0	155.197	0.658	10	30		ACEERN
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C=CCNC(=O)NOC(=O)NCC=C	238068934	572919621	/nfs/dbraw/zinc/91/96/21/572919621.db2.gz	AZUQRUVXBYQKQC-UHFFFAOYSA-N	0	0	199.210	0.299	10	30		ACEERN
C/C(N)=C1\C(=O)CCCCCNC1=O	238049390	572919573	/nfs/dbraw/zinc/91/95/73/572919573.db2.gz	HQOKBLZJVHFCAB-CLFYSBASSA-N	0	0	196.250	0.478	10	30		ACEERN
C=CCNC(=O)OC[C@@H]1CO1	238069596	572919627	/nfs/dbraw/zinc/91/96/27/572919627.db2.gz	QRJXNHNYTZPYHH-LURJTMIESA-N	0	0	157.169	0.297	10	30		ACEERN
C[C@H](C#N)[S@@](=O)C[C@@H]1CCCO1	235407286	572919658	/nfs/dbraw/zinc/91/96/58/572919658.db2.gz	WTYBUEZZKCSVRK-LWINAJNOSA-N	0	0	187.264	0.826	10	30		ACEERN
C=CCCCOC1=CC(=O)NC1	238055117	572919671	/nfs/dbraw/zinc/91/96/71/572919671.db2.gz	QGRIPPKHGUVNFD-UHFFFAOYSA-N	0	0	167.208	0.983	10	30		ACEERN
C[C@H](CC#N)Cc1nc(N)no1	235400730	572919672	/nfs/dbraw/zinc/91/96/72/572919672.db2.gz	BMCGCXKROYBGHQ-RXMQYKEDSA-N	0	0	166.184	0.744	10	30		ACEERN
C=C(C)C(=O)NCCC(C)(C)O	238063277	572919674	/nfs/dbraw/zinc/91/96/74/572919674.db2.gz	KUKCIKUSUWPPBC-UHFFFAOYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=CCCOC1=C[C@H]2NC(=O)[C@@H]12	238059313	572919732	/nfs/dbraw/zinc/91/97/32/572919732.db2.gz	VSXJYUHCCWYVJV-HTRCEHHLSA-N	0	0	165.192	0.591	10	30		ACEERN
C=CCC(=O)N1CC[C@@](C)(O)C1	235411009	572919757	/nfs/dbraw/zinc/91/97/57/572919757.db2.gz	VFDDONFCHUBJIV-SECBINFHSA-N	0	0	169.224	0.546	10	30		ACEERN
C=CCNC(=O)CCC(=O)NC=C	238068049	572919793	/nfs/dbraw/zinc/91/97/93/572919793.db2.gz	BAGZSWOTFYCARF-UHFFFAOYSA-N	0	0	182.223	0.329	10	30		ACEERN
CN1C(=O)CNc2cc(C#N)ccc21	83965825	572919824	/nfs/dbraw/zinc/91/98/24/572919824.db2.gz	GVACFXQNYNLDJK-UHFFFAOYSA-N	0	0	187.202	0.947	10	30		ACEERN
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C#CCCC(=O)N1CCC[C@@](C)(O)C1	235408455	572919914	/nfs/dbraw/zinc/91/99/14/572919914.db2.gz	MIIVNSSELMXXDU-LLVKDONJSA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCO[C@@H](C(C)=O)C(C)(C)O	238066929	572919919	/nfs/dbraw/zinc/91/99/19/572919919.db2.gz	GLMUENDQMYTSBG-QMMMGPOBSA-N	0	0	170.208	0.365	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)C(=O)OC	86328111	572919934	/nfs/dbraw/zinc/91/99/34/572919934.db2.gz	WHBNEVQBHTXNTI-RNFRBKRXSA-N	0	0	171.196	0.460	10	30		ACEERN
CC[C@H](C#N)N(C)CC=O	714605046	572919946	/nfs/dbraw/zinc/91/99/46/572919946.db2.gz	DUWMAOMQYKTUNZ-SSDOTTSWSA-N	0	0	140.186	0.419	10	30		ACEERN
C=CCCN1C(=O)CC[C@@H]1C=O	238057881	572920000	/nfs/dbraw/zinc/92/00/00/572920000.db2.gz	JSBPCTJMXGORQC-MRVPVSSYSA-N	0	0	167.208	0.752	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NC1CCC1	308189963	572920030	/nfs/dbraw/zinc/92/00/30/572920030.db2.gz	MZPLSNFNIRFBOE-ZETCQYMHSA-N	0	0	184.239	0.385	10	30		ACEERN
C=C(C)C(=O)O[C@@](C)(CO)C(C)=O	238067262	572920062	/nfs/dbraw/zinc/92/00/62/572920062.db2.gz	BXRYAQQLCKYXLH-VIFPVBQESA-N	0	0	186.207	0.446	10	30		ACEERN
CC[C@@H](C#N)N(C)CC=O	714605050	572920327	/nfs/dbraw/zinc/92/03/27/572920327.db2.gz	DUWMAOMQYKTUNZ-ZETCQYMHSA-N	0	0	140.186	0.419	10	30		ACEERN
C#CCC(=O)N1CCC[C@@](C)(O)CC1	235408390	572920255	/nfs/dbraw/zinc/92/02/55/572920255.db2.gz	BTFSPPHIWUOAPJ-LLVKDONJSA-N	0	0	195.262	0.773	10	30		ACEERN
C=CCO[C@H](C=O)[C@H](C=O)OCC=C	238080582	572920398	/nfs/dbraw/zinc/92/03/98/572920398.db2.gz	IZMUGWQCGTYEED-AOOOYVTPSA-N	0	0	198.218	0.527	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)C(OC)OC	86328146	572920432	/nfs/dbraw/zinc/92/04/32/572920432.db2.gz	BTFQYPPKXORKCT-SFYZADRCSA-N	0	0	187.239	0.906	10	30		ACEERN
C=C(C[N@H+]1CC[C@@](C)(O)C1)C(=O)[O-]	235415229	572920438	/nfs/dbraw/zinc/92/04/38/572920438.db2.gz	WOEUKFPQKJTWDW-SECBINFHSA-N	0	0	185.223	0.084	10	30		ACEERN
CO[C@@H]1C(=O)C=C[C@H]1C	196700766	572920474	/nfs/dbraw/zinc/92/04/74/572920474.db2.gz	FPVNAHDESQDYJL-VDTYLAMSSA-N	0	0	126.155	0.776	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)C(OC)OC	86328149	572920522	/nfs/dbraw/zinc/92/05/22/572920522.db2.gz	BTFQYPPKXORKCT-JGVFFNPUSA-N	0	0	187.239	0.906	10	30		ACEERN
CN(CC=O)C(=O)Cc1cccnc1	714607356	572920528	/nfs/dbraw/zinc/92/05/28/572920528.db2.gz	UJHFDFWJCVKAHY-UHFFFAOYSA-N	0	0	192.218	0.281	10	30		ACEERN
C#CC(=O)NCC[C@H](O)C(F)(F)F	308192977	572920586	/nfs/dbraw/zinc/92/05/86/572920586.db2.gz	PMHLTFMNDIPJEL-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
COc1nc(N)c([N+](=O)[O-])cc1C#N	196704020	572920544	/nfs/dbraw/zinc/92/05/44/572920544.db2.gz	LKMWGBSNWBBYJW-UHFFFAOYSA-N	0	0	194.150	0.452	10	30		ACEERN
C=C[C@@H]1C[C@@H]1NC(N)=O	196704327	572920654	/nfs/dbraw/zinc/92/06/54/572920654.db2.gz	NGEPRIZPLJQHGN-UHNVWZDZSA-N	0	0	126.159	0.229	10	30		ACEERN
C=CCOC(=O)CC(=O)C=C	238077196	572920658	/nfs/dbraw/zinc/92/06/58/572920658.db2.gz	VXYZXZBOJGKSOT-UHFFFAOYSA-N	0	0	154.165	0.861	10	30		ACEERN
C=C(C)[C@H](CO)C[C@H](O)C(C)(C)O	308190151	572920661	/nfs/dbraw/zinc/92/06/61/572920661.db2.gz	IXEWUBLPCHHSRN-IUCAKERBSA-N	0	0	188.267	0.693	10	30		ACEERN
C#CCN(CC#C)CCC(=O)CC	308190033	572920729	/nfs/dbraw/zinc/92/07/29/572920729.db2.gz	MYMQLBOPTCKESD-UHFFFAOYSA-N	0	0	177.247	0.924	10	30		ACEERN
C=CCO[C@H](C=O)[C@@H](C=O)OCC=C	238081034	572920768	/nfs/dbraw/zinc/92/07/68/572920768.db2.gz	IZMUGWQCGTYEED-NXEZZACHSA-N	0	0	198.218	0.527	10	30		ACEERN
C=CC[C@@H](NN)c1cnc(C)n1C	308192736	572920783	/nfs/dbraw/zinc/92/07/83/572920783.db2.gz	OTUKULQRKDLUSG-MRVPVSSYSA-N	0	0	180.255	0.809	10	30		ACEERN
C=CCOC(=O)[C@]12C=C[C@H](CC1)N2	238078933	572920818	/nfs/dbraw/zinc/92/08/18/572920818.db2.gz	AWJGMWNWKPNATH-SCZZXKLOSA-N	0	0	179.219	0.776	10	30		ACEERN
C=CCOC(=O)[C@@]12C=C[C@@H](CC1)N2	238078698	572920824	/nfs/dbraw/zinc/92/08/24/572920824.db2.gz	AWJGMWNWKPNATH-WCBMZHEXSA-N	0	0	179.219	0.776	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)C(=O)OCC	86328134	572920840	/nfs/dbraw/zinc/92/08/40/572920840.db2.gz	DSVGTILDUJQXIR-SFYZADRCSA-N	0	0	185.223	0.850	10	30		ACEERN
O=CCC[C@@]12CCC(=O)N1[C@H](O)CC2	196702420	572921250	/nfs/dbraw/zinc/92/12/50/572921250.db2.gz	YDASVZVZXIEXDI-PSASIEDQSA-N	0	0	197.234	0.439	10	30		ACEERN
C=CCC(CC=C)(C(N)=O)C(N)=O	116743584	572920918	/nfs/dbraw/zinc/92/09/18/572920918.db2.gz	HAPPCILAIQMVMM-UHFFFAOYSA-N	0	0	182.223	0.096	10	30		ACEERN
CNN=Cc1ccc(C(N)=O)cc1	308190212	572920924	/nfs/dbraw/zinc/92/09/24/572920924.db2.gz	NFGGBUBCVSFWQS-UHFFFAOYSA-N	0	0	177.207	0.339	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)C(OC)OC	86328142	572920955	/nfs/dbraw/zinc/92/09/55/572920955.db2.gz	BTFQYPPKXORKCT-YUMQZZPRSA-N	0	0	187.239	0.906	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)C(=O)OCC	86328139	572921021	/nfs/dbraw/zinc/92/10/21/572921021.db2.gz	DSVGTILDUJQXIR-HTQZYQBOSA-N	0	0	185.223	0.850	10	30		ACEERN
C=C(C)[C@@H](CO)C[C@@H](O)C(C)(C)O	308190152	572921087	/nfs/dbraw/zinc/92/10/87/572921087.db2.gz	IXEWUBLPCHHSRN-RKDXNWHRSA-N	0	0	188.267	0.693	10	30		ACEERN
O=CCC[C@@]12CCC(=O)N1[C@@H](O)CC2	196702440	572921121	/nfs/dbraw/zinc/92/11/21/572921121.db2.gz	YDASVZVZXIEXDI-WCBMZHEXSA-N	0	0	197.234	0.439	10	30		ACEERN
C=C[C@H]1C[C@H]1NC(N)=O	196704347	572921152	/nfs/dbraw/zinc/92/11/52/572921152.db2.gz	NGEPRIZPLJQHGN-CRCLSJGQSA-N	0	0	126.159	0.229	10	30		ACEERN
CO[C@]1(C)CC=CC1=O	196700719	572921155	/nfs/dbraw/zinc/92/11/55/572921155.db2.gz	VOYRJSPQDTXGKD-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
CSCCC=NN	393485411	572921254	/nfs/dbraw/zinc/92/12/54/572921254.db2.gz	DXZTWACDLGMHGI-UHFFFAOYSA-N	0	0	118.205	0.684	10	30		ACEERN
C=CCOC(=O)NCCCC=O	238077735	572921368	/nfs/dbraw/zinc/92/13/68/572921368.db2.gz	NYLFNZFSJDKGJW-UHFFFAOYSA-N	0	0	171.196	0.878	10	30		ACEERN
C=CCOC(=O)N[C@@H]1CCOC1=O	238078013	572921374	/nfs/dbraw/zinc/92/13/74/572921374.db2.gz	NGAIJPJVBPIHFX-ZCFIWIBFSA-N	0	0	185.179	0.214	10	30		ACEERN
O=CCC[C@]12CCC(=O)N1[C@H](O)CC2	196702431	572921377	/nfs/dbraw/zinc/92/13/77/572921377.db2.gz	YDASVZVZXIEXDI-SCZZXKLOSA-N	0	0	197.234	0.439	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)C(=O)OCC	86328133	572921384	/nfs/dbraw/zinc/92/13/84/572921384.db2.gz	DSVGTILDUJQXIR-YUMQZZPRSA-N	0	0	185.223	0.850	10	30		ACEERN
C#CCC(C)(C)NC(=O)CC(C)=O	238080744	572921394	/nfs/dbraw/zinc/92/13/94/572921394.db2.gz	ZCIRFPCPYRTEEW-UHFFFAOYSA-N	0	0	181.235	0.884	10	30		ACEERN
C=C(C)[C@H](CO)C[C@@H](O)C(C)(C)O	308190150	572921395	/nfs/dbraw/zinc/92/13/95/572921395.db2.gz	IXEWUBLPCHHSRN-DTWKUNHWSA-N	0	0	188.267	0.693	10	30		ACEERN
CO[C@H]1CC=CC1=O	196700633	572921397	/nfs/dbraw/zinc/92/13/97/572921397.db2.gz	RUTHXVZXRJMNTP-LURJTMIESA-N	0	0	112.128	0.530	10	30		ACEERN
C#CCC(CC#C)C(=O)NCCF	308193067	572921398	/nfs/dbraw/zinc/92/13/98/572921398.db2.gz	PRMVNDOAFFRAJT-UHFFFAOYSA-N	0	0	181.210	0.735	10	30		ACEERN
O=CCC[C@]12CCC(=O)N1[C@@H](O)CC2	196702451	572921411	/nfs/dbraw/zinc/92/14/11/572921411.db2.gz	YDASVZVZXIEXDI-WPRPVWTQSA-N	0	0	197.234	0.439	10	30		ACEERN
CO[C@@H]1C(=O)C=C[C@@H]1C	196700777	572921413	/nfs/dbraw/zinc/92/14/13/572921413.db2.gz	FPVNAHDESQDYJL-FSPLSTOPSA-N	0	0	126.155	0.776	10	30		ACEERN
CN(CC=O)C(=O)[C@@]12CCC[C@@H]1C2	714607476	572921440	/nfs/dbraw/zinc/92/14/40/572921440.db2.gz	UKBBFPZGNHJCKZ-PSASIEDQSA-N	0	0	181.235	0.834	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)C(=O)OCC	86328135	572921474	/nfs/dbraw/zinc/92/14/74/572921474.db2.gz	DSVGTILDUJQXIR-JGVFFNPUSA-N	0	0	185.223	0.850	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)C(OC)OC	86328153	572921477	/nfs/dbraw/zinc/92/14/77/572921477.db2.gz	BTFQYPPKXORKCT-HTQZYQBOSA-N	0	0	187.239	0.906	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)C(=O)OC	86328104	572921479	/nfs/dbraw/zinc/92/14/79/572921479.db2.gz	WHBNEVQBHTXNTI-BQBZGAKWSA-N	0	0	171.196	0.460	10	30		ACEERN
C=CCOC(=O)/C=C1/NC(=O)CS1	238078973	572921494	/nfs/dbraw/zinc/92/14/94/572921494.db2.gz	UGQOHZNSDRSZBD-DAXSKMNVSA-N	0	0	199.231	0.420	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)C(=O)OC	86328109	572921503	/nfs/dbraw/zinc/92/15/03/572921503.db2.gz	WHBNEVQBHTXNTI-NKWVEPMBSA-N	0	0	171.196	0.460	10	30		ACEERN
CO[C@@H]1CC=CC1=O	196700621	572921540	/nfs/dbraw/zinc/92/15/40/572921540.db2.gz	RUTHXVZXRJMNTP-ZCFIWIBFSA-N	0	0	112.128	0.530	10	30		ACEERN
CCC(=O)C#CC#N	196703590	572921552	/nfs/dbraw/zinc/92/15/52/572921552.db2.gz	WUNSCXMCSJTPCS-UHFFFAOYSA-N	0	0	107.112	0.492	10	30		ACEERN
CN(CC=O)C(=O)c1ccnc(F)c1	714609984	572921652	/nfs/dbraw/zinc/92/16/52/572921652.db2.gz	AELNPNGPIJNCGF-UHFFFAOYSA-N	0	0	196.181	0.492	10	30		ACEERN
C=C(Br)C[C@@H](O)CO	32301976	572921697	/nfs/dbraw/zinc/92/16/97/572921697.db2.gz	SLIBESZPANWTRG-RXMQYKEDSA-N	0	0	181.029	0.638	10	30		ACEERN
C/C=[NH+]/CCC[C@@H]([NH3+])C(=O)[O-]	238079385	572921698	/nfs/dbraw/zinc/92/16/98/572921698.db2.gz	RLGXJJDXHZAYBF-GLRMSODXSA-N	0	0	158.201	0.269	10	30		ACEERN
CN(CC=O)CCCF	714607200	572921743	/nfs/dbraw/zinc/92/17/43/572921743.db2.gz	RIWWAPQMQYWPGS-UHFFFAOYSA-N	0	0	133.166	0.477	10	30		ACEERN
Cn1ncc(C#N)c1C(=O)NC1CC1	75908366	572921747	/nfs/dbraw/zinc/92/17/47/572921747.db2.gz	KPZHNQAAQRBALG-UHFFFAOYSA-N	0	0	190.206	0.184	10	30		ACEERN
CN(CC=O)C(=O)[C@]12CCC[C@H]1C2	714607481	572921749	/nfs/dbraw/zinc/92/17/49/572921749.db2.gz	UKBBFPZGNHJCKZ-WPRPVWTQSA-N	0	0	181.235	0.834	10	30		ACEERN
C#CC(=O)NCC[C@@H](O)C(F)(F)F	308192975	572922443	/nfs/dbraw/zinc/92/24/43/572922443.db2.gz	PMHLTFMNDIPJEL-RXMQYKEDSA-N	0	0	195.140	0.049	10	30		ACEERN
CO[C@H]1C(=O)C=C[C@H]1C	196700741	572921886	/nfs/dbraw/zinc/92/18/86/572921886.db2.gz	FPVNAHDESQDYJL-IYSWYEEDSA-N	0	0	126.155	0.776	10	30		ACEERN
C=CCOCC(=O)COCC=C	238079539	572921896	/nfs/dbraw/zinc/92/18/96/572921896.db2.gz	GNKYHZDPKWULAG-UHFFFAOYSA-N	0	0	170.208	0.961	10	30		ACEERN
C/C=[NH+]/CCC[C@H]([NH3+])C(=O)[O-]	238079407	572921949	/nfs/dbraw/zinc/92/19/49/572921949.db2.gz	RLGXJJDXHZAYBF-SENNDGLOSA-N	0	0	158.201	0.269	10	30		ACEERN
CO[C@H]1C(=O)C=C[C@@H]1C	196700754	572921964	/nfs/dbraw/zinc/92/19/64/572921964.db2.gz	FPVNAHDESQDYJL-CAHLUQPWSA-N	0	0	126.155	0.776	10	30		ACEERN
CO[C@@]1(C)CC=CC1=O	196700705	572922039	/nfs/dbraw/zinc/92/20/39/572922039.db2.gz	VOYRJSPQDTXGKD-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
C=CCOC(=O)C(=O)C1CC1	238077048	572922042	/nfs/dbraw/zinc/92/20/42/572922042.db2.gz	AYZSXWWCGHBVIT-UHFFFAOYSA-N	0	0	154.165	0.695	10	30		ACEERN
N#Cc1cccnc1C(=O)NC1CC1	75908095	572922054	/nfs/dbraw/zinc/92/20/54/572922054.db2.gz	NCYHJZMFIKNNKT-UHFFFAOYSA-N	0	0	187.202	0.845	10	30		ACEERN
C#CCC(CO)(CO)CC(=C)C	238077089	572922063	/nfs/dbraw/zinc/92/20/63/572922063.db2.gz	SIVSCIORZJTATM-UHFFFAOYSA-N	0	0	168.236	0.947	10	30		ACEERN
N/C(Cc1cc(N)ccc1F)=N\O	75932109	572922178	/nfs/dbraw/zinc/92/21/78/572922178.db2.gz	NFVBNZBMSBWWIR-UHFFFAOYSA-N	0	0	183.186	0.697	10	30		ACEERN
O=C1C=C[S@@](=O)CC1	196702553	572922115	/nfs/dbraw/zinc/92/21/15/572922115.db2.gz	VWVLDSUAJSHQMT-MRVPVSSYSA-N	0	0	130.168	0.222	10	30		ACEERN
CN(CC=O)C(=O)[C@@]1(C)C[C@@H]1F	714607271	572922142	/nfs/dbraw/zinc/92/21/42/572922142.db2.gz	SIJCJUPMSIQVAR-XPUUQOCRSA-N	0	0	173.187	0.392	10	30		ACEERN
C=CCNC(=O)OC[C@H]1CO1	238069705	572922186	/nfs/dbraw/zinc/92/21/86/572922186.db2.gz	QRJXNHNYTZPYHH-ZCFIWIBFSA-N	0	0	157.169	0.297	10	30		ACEERN
C=CCOC(=O)N[C@H]1CCOC1=O	238078192	572922297	/nfs/dbraw/zinc/92/22/97/572922297.db2.gz	NGAIJPJVBPIHFX-LURJTMIESA-N	0	0	185.179	0.214	10	30		ACEERN
C[C@@H](C=O)[C@@H]1COC(C)(C)O1	196700702	572922418	/nfs/dbraw/zinc/92/24/18/572922418.db2.gz	AFUYMKKKNZKJOL-BQBZGAKWSA-N	0	0	158.197	0.973	10	30		ACEERN
C=CCO[C@@H](C=O)[C@H](C=O)OCC=C	238080556	572922425	/nfs/dbraw/zinc/92/24/25/572922425.db2.gz	IZMUGWQCGTYEED-UWVGGRQHSA-N	0	0	198.218	0.527	10	30		ACEERN
C=CCOC(=O)CNC(=O)OCC=C	238077396	572922451	/nfs/dbraw/zinc/92/24/51/572922451.db2.gz	WVKRFDWCDSEOOL-UHFFFAOYSA-N	0	0	199.206	0.628	10	30		ACEERN
O=C1C=C[S@](=O)CC1	196702544	572922565	/nfs/dbraw/zinc/92/25/65/572922565.db2.gz	VWVLDSUAJSHQMT-QMMMGPOBSA-N	0	0	130.168	0.222	10	30		ACEERN
C=C(C)[C@@H](CO)C[C@H](O)C(C)(C)O	308190149	572922567	/nfs/dbraw/zinc/92/25/67/572922567.db2.gz	IXEWUBLPCHHSRN-BDAKNGLRSA-N	0	0	188.267	0.693	10	30		ACEERN
C=CCNCC(=O)OCC=C	238072926	572922709	/nfs/dbraw/zinc/92/27/09/572922709.db2.gz	XXFLYFIGXBVIBG-UHFFFAOYSA-N	0	0	155.197	0.491	10	30		ACEERN
C=C[C@H]1C[C@@H]1NC(N)=O	196704335	572922719	/nfs/dbraw/zinc/92/27/19/572922719.db2.gz	NGEPRIZPLJQHGN-WHFBIAKZSA-N	0	0	126.159	0.229	10	30		ACEERN
CC#CC(=O)N(C)CC(OC)OC	714607950	572922727	/nfs/dbraw/zinc/92/27/27/572922727.db2.gz	XIQYWUTXTVHCRU-UHFFFAOYSA-N	0	0	185.223	0.087	10	30		ACEERN
C[C@@H]1[C@H](C=O)CCC12OCCO2	196707012	572922966	/nfs/dbraw/zinc/92/29/66/572922966.db2.gz	PHCZMSZPOCVBJL-SFYZADRCSA-N	0	0	170.208	0.975	10	30		ACEERN
C[C@H]1[C@@H](C=O)CCC12OCCO2	196707032	572923017	/nfs/dbraw/zinc/92/30/17/572923017.db2.gz	PHCZMSZPOCVBJL-JGVFFNPUSA-N	0	0	170.208	0.975	10	30		ACEERN
C[C@H]1[C@H](C=O)CCC12OCCO2	196707023	572923052	/nfs/dbraw/zinc/92/30/52/572923052.db2.gz	PHCZMSZPOCVBJL-YUMQZZPRSA-N	0	0	170.208	0.975	10	30		ACEERN
C=CCCC[NH2+]C[C@@](C)(O)C(=O)[O-]	308193801	572923169	/nfs/dbraw/zinc/92/31/69/572923169.db2.gz	PKBQDRDZNZFDJK-SECBINFHSA-N	0	0	187.239	0.378	10	30		ACEERN
COC(OC)[C@@](C)(O)C1(C#N)CC1	308193837	572923658	/nfs/dbraw/zinc/92/36/58/572923658.db2.gz	PLQMNHIPSHZYDJ-MRVPVSSYSA-N	0	0	185.223	0.660	10	30		ACEERN
C#C[C@H](O)CCCCCNC(C)=O	238085867	572923660	/nfs/dbraw/zinc/92/36/60/572923660.db2.gz	RSBMEQUQWBPUPK-JTQLQIEISA-N	0	0	183.251	0.677	10	30		ACEERN
C#CCC[C@H]([NH2+]C)c1cn(C)nn1	308194688	572923360	/nfs/dbraw/zinc/92/33/60/572923360.db2.gz	PZJUXLKVLFPQME-QMMMGPOBSA-N	0	0	178.239	0.489	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1ccco1	308193946	572923439	/nfs/dbraw/zinc/92/34/39/572923439.db2.gz	QPDSDRYGCZCQST-ZETCQYMHSA-N	0	0	181.191	0.556	10	30		ACEERN
N#CCCCCn1ccncc1=O	308193372	572923648	/nfs/dbraw/zinc/92/36/48/572923648.db2.gz	KZAQXMROJAPDRF-UHFFFAOYSA-N	0	0	177.207	0.937	10	30		ACEERN
CC1=CC(=O)C=C[C@@]1(C)O	141186641	572923616	/nfs/dbraw/zinc/92/36/16/572923616.db2.gz	JXSDETUTOVMGAX-MRVPVSSYSA-N	0	0	138.166	0.823	10	30		ACEERN
N#C[C@@]1(CCOCCO)CCOC1	308193183	572923617	/nfs/dbraw/zinc/92/36/17/572923617.db2.gz	PBNBZSPFAUWUDG-SECBINFHSA-N	0	0	185.223	0.316	10	30		ACEERN
CC1=CC(=O)C=C[C@]1(C)O	141186808	572923854	/nfs/dbraw/zinc/92/38/54/572923854.db2.gz	JXSDETUTOVMGAX-QMMMGPOBSA-N	0	0	138.166	0.823	10	30		ACEERN
C=C[C@@H](CC[C@H](O)CO)OC(C)=O	238085626	572923875	/nfs/dbraw/zinc/92/38/75/572923875.db2.gz	VVGFVGCMPRTVHB-IUCAKERBSA-N	0	0	188.223	0.238	10	30		ACEERN
N#C[C@]1(CCOCCO)CCOC1	308193184	572923966	/nfs/dbraw/zinc/92/39/66/572923966.db2.gz	PBNBZSPFAUWUDG-VIFPVBQESA-N	0	0	185.223	0.316	10	30		ACEERN
O=CC1(n2ccnc2)CC1	141118830	572923990	/nfs/dbraw/zinc/92/39/90/572923990.db2.gz	JSIPSOUIELTQHS-UHFFFAOYSA-N	0	0	136.154	0.571	10	30		ACEERN
C#C[C@@H](C)N1C(=O)[C@@H](C)[C@@H](C)C1=O	235415668	572924004	/nfs/dbraw/zinc/92/40/04/572924004.db2.gz	RDPJVFUGEBETAK-PRJMDXOYSA-N	0	0	179.219	0.649	10	30		ACEERN
CC(C)(CO)CCC=O	141213605	572924029	/nfs/dbraw/zinc/92/40/29/572924029.db2.gz	ZVXBTNSADNRGAO-UHFFFAOYSA-N	0	0	130.187	0.984	10	30		ACEERN
CCC(=Nc1n[nH]cc1OC)NO	141109616	572924061	/nfs/dbraw/zinc/92/40/61/572924061.db2.gz	RMSAKVFVYGNBLW-UHFFFAOYSA-N	0	0	184.199	0.837	10	30		ACEERN
CC(=O)CC(C)(C)NOC(C)=O	238086536	572924069	/nfs/dbraw/zinc/92/40/69/572924069.db2.gz	ZBZBBNICXXBEKZ-UHFFFAOYSA-N	0	0	173.212	0.812	10	30		ACEERN
N#CCN(CC#N)C(=O)C1=CCC1	308193530	572924117	/nfs/dbraw/zinc/92/41/17/572924117.db2.gz	QCHRRAWOGDHZAY-UHFFFAOYSA-N	0	0	175.191	0.582	10	30		ACEERN
Cn1nnc(C=NOC2CCC2)n1	308194589	572924175	/nfs/dbraw/zinc/92/41/75/572924175.db2.gz	RATNNNJUGRIUNO-UHFFFAOYSA-N	0	0	181.199	0.113	10	30		ACEERN
C[C@@H]1C=C(c2nc(C#N)no2)C[NH2+]C1	13886862	572924191	/nfs/dbraw/zinc/92/41/91/572924191.db2.gz	BERSSKUAWCMEBY-ZCFIWIBFSA-N	0	0	190.206	0.564	10	30		ACEERN
CC(=O)O[C@H](C=O)C(C)(C)C(C)=O	238083574	572924283	/nfs/dbraw/zinc/92/42/83/572924283.db2.gz	QCTQOZQYINPTPQ-MRVPVSSYSA-N	0	0	186.207	0.732	10	30		ACEERN
COC(OC)[C@](C)(O)C1(C#N)CC1	308193838	572924307	/nfs/dbraw/zinc/92/43/07/572924307.db2.gz	PLQMNHIPSHZYDJ-QMMMGPOBSA-N	0	0	185.223	0.660	10	30		ACEERN
C#CCC[C@@H]([NH2+]C)c1cn(C)nn1	308194687	572924430	/nfs/dbraw/zinc/92/44/30/572924430.db2.gz	PZJUXLKVLFPQME-MRVPVSSYSA-N	0	0	178.239	0.489	10	30		ACEERN
C#C[C@@H](O)CCCCCNC(C)=O	238085891	572924598	/nfs/dbraw/zinc/92/45/98/572924598.db2.gz	RSBMEQUQWBPUPK-SNVBAGLBSA-N	0	0	183.251	0.677	10	30		ACEERN
C=CCCC[NH2+]C[C@](C)(O)C(=O)[O-]	308193802	572924647	/nfs/dbraw/zinc/92/46/47/572924647.db2.gz	PKBQDRDZNZFDJK-VIFPVBQESA-N	0	0	187.239	0.378	10	30		ACEERN
C=C(F)CCO	141222882	572924716	/nfs/dbraw/zinc/92/47/16/572924716.db2.gz	PSFNCYUGFYPKSV-UHFFFAOYSA-N	0	0	90.097	0.852	10	30		ACEERN
C=C[C@H](CO)NC(=O)c1ccco1	308193945	572924752	/nfs/dbraw/zinc/92/47/52/572924752.db2.gz	QPDSDRYGCZCQST-SSDOTTSWSA-N	0	0	181.191	0.556	10	30		ACEERN
C=C1C[C@@H]1C=O	141185493	572924863	/nfs/dbraw/zinc/92/48/63/572924863.db2.gz	RVDQZNUZKSPPND-RXMQYKEDSA-N	0	0	82.102	0.761	10	30		ACEERN
CC(=O)C=C(C)NCC#N	141117811	572925040	/nfs/dbraw/zinc/92/50/40/572925040.db2.gz	FLNFYJRXTFUVRE-AATRIKPKSA-N	0	0	138.170	0.592	10	30		ACEERN
C#CC(=O)CCCCCNC(C)=O	238085272	572925406	/nfs/dbraw/zinc/92/54/06/572925406.db2.gz	JAOADEKOUFMWBL-UHFFFAOYSA-N	0	0	181.235	0.885	10	30		ACEERN
C#CCCCNC(=O)c1cnon1	308194817	572926134	/nfs/dbraw/zinc/92/61/34/572926134.db2.gz	RJBFQSINDPAOHV-UHFFFAOYSA-N	0	0	179.179	0.213	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@H](C)S	141257776	572926181	/nfs/dbraw/zinc/92/61/81/572926181.db2.gz	AYSLICMTZIRQMP-WDSKDSINSA-N	0	0	177.269	0.192	10	30		ACEERN
C#CCCNC(=O)NCCCC#N	308191129	572926235	/nfs/dbraw/zinc/92/62/35/572926235.db2.gz	OANOZEAMQUXHHZ-UHFFFAOYSA-N	0	0	179.223	0.613	10	30		ACEERN
COCCOC(=O)CCS	141227428	572926284	/nfs/dbraw/zinc/92/62/84/572926284.db2.gz	DQQRFOMJMVWLKB-UHFFFAOYSA-N	0	0	164.226	0.496	10	30		ACEERN
N#CCc1nc2cccc(F)c2n1N	75973534	572926553	/nfs/dbraw/zinc/92/65/53/572926553.db2.gz	BECACYVCWZVGMU-UHFFFAOYSA-N	0	0	190.181	0.955	10	30		ACEERN
C=CCC(=O)N(C)OC	141154650	572926726	/nfs/dbraw/zinc/92/67/26/572926726.db2.gz	XOTSIARRQKYNNZ-UHFFFAOYSA-N	0	0	129.159	0.582	10	30		ACEERN
C=CCO[C@H](C)O	79105904	572926742	/nfs/dbraw/zinc/92/67/42/572926742.db2.gz	FCBZNZYQLJTCKR-RXMQYKEDSA-N	0	0	102.133	0.527	10	30		ACEERN
C=CCO[C@@H](C)O	79105901	572926773	/nfs/dbraw/zinc/92/67/73/572926773.db2.gz	FCBZNZYQLJTCKR-YFKPBYRVSA-N	0	0	102.133	0.527	10	30		ACEERN
C#Cc1cscc1C[C@@H]([NH3+])C(=O)[O-]	207478083	572926779	/nfs/dbraw/zinc/92/67/79/572926779.db2.gz	TVACTIKZKZDLSK-MRVPVSSYSA-N	0	0	195.243	0.684	10	30		ACEERN
C=C[C@@H](O)CCCNC(C)=O	238087661	572926832	/nfs/dbraw/zinc/92/68/32/572926832.db2.gz	FXPLLHYUMHWWAN-MRVPVSSYSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCO[C@H](C)CNC(=O)N(C)C	308198665	572927145	/nfs/dbraw/zinc/92/71/45/572927145.db2.gz	SWWXXSDHKGECLO-MRVPVSSYSA-N	0	0	186.255	0.849	10	30		ACEERN
C=C[C@@H](CC[C@@H](O)CO)OC(C)=O	238085564	572927151	/nfs/dbraw/zinc/92/71/51/572927151.db2.gz	VVGFVGCMPRTVHB-BDAKNGLRSA-N	0	0	188.223	0.238	10	30		ACEERN
N#CCn1c(=NN)[nH]c2cccnc21	75948931	572927198	/nfs/dbraw/zinc/92/71/98/572927198.db2.gz	PGOAQDXWXQSSSW-UHFFFAOYSA-N	0	0	188.194	0.240	10	30		ACEERN
C#Cc1cscc1C[C@H]([NH3+])C(=O)[O-]	207478042	572927280	/nfs/dbraw/zinc/92/72/80/572927280.db2.gz	TVACTIKZKZDLSK-QMMMGPOBSA-N	0	0	195.243	0.684	10	30		ACEERN
O=C1C=CC=C[C@]1(O)C(F)(F)F	141291385	572927628	/nfs/dbraw/zinc/92/76/28/572927628.db2.gz	QRVLONVWXWXZAT-ZCFIWIBFSA-N	0	0	178.109	0.975	10	30		ACEERN
CCC#CCN1CCC[C@H]1C(N)=O	207474255	572927517	/nfs/dbraw/zinc/92/75/17/572927517.db2.gz	GEQQHMOJXLFKND-VIFPVBQESA-N	0	0	180.251	0.350	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)N(C)C	308198667	572927561	/nfs/dbraw/zinc/92/75/61/572927561.db2.gz	SWWXXSDHKGECLO-QMMMGPOBSA-N	0	0	186.255	0.849	10	30		ACEERN
C=CCn1c(C)nc(C(=O)OC)c1N	234580480	572927574	/nfs/dbraw/zinc/92/75/74/572927574.db2.gz	DDAVOWSCLHBQEJ-UHFFFAOYSA-N	0	0	195.222	0.746	10	30		ACEERN
O=c1[nH]c2ccccc2n1C[C@@H]1CO1	75946336	572927647	/nfs/dbraw/zinc/92/76/47/572927647.db2.gz	DGAPSNAXKFCMSB-SSDOTTSWSA-N	0	0	190.202	0.728	10	30		ACEERN
C[C@@H](O)Nc1ccc(N)c(C#N)n1	141247808	572927800	/nfs/dbraw/zinc/92/78/00/572927800.db2.gz	UHHAFLQDPYJQTH-RXMQYKEDSA-N	0	0	178.195	0.286	10	30		ACEERN
C=C(N=[N+]=[N-])[C@@H](COC=O)OC(C)=O	238087383	572927804	/nfs/dbraw/zinc/92/78/04/572927804.db2.gz	HOHUCZIEJYRRHS-SSDOTTSWSA-N	0	0	199.166	0.915	10	30		ACEERN
C#CC(=O)NCC1(CCO)CCC1	308202104	572928614	/nfs/dbraw/zinc/92/86/14/572928614.db2.gz	ZIAGPUPRGUEIOS-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
N#CCc1nc2ccc(F)cc2n1N	75973535	572927835	/nfs/dbraw/zinc/92/78/35/572927835.db2.gz	PGYLDXDBVVEABD-UHFFFAOYSA-N	0	0	190.181	0.955	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@@H](C)S	141257403	572928035	/nfs/dbraw/zinc/92/80/35/572928035.db2.gz	AYSLICMTZIRQMP-RITPCOANSA-N	0	0	177.269	0.192	10	30		ACEERN
CCC(=O)[C@@H](C#N)C(=O)NC(C)C	308200656	572928038	/nfs/dbraw/zinc/92/80/38/572928038.db2.gz	UWGRGEATDLFNQA-SSDOTTSWSA-N	0	0	182.223	0.630	10	30		ACEERN
C=CC[C@H](O)[C@@H](OCOC)[C@H](C)O	308201374	572928042	/nfs/dbraw/zinc/92/80/42/572928042.db2.gz	QBNDHUWOLZZHIH-CIUDSAMLSA-N	0	0	190.239	0.293	10	30		ACEERN
O=c1[nH]c2ccccc2n1C[C@H]1CO1	75946337	572928076	/nfs/dbraw/zinc/92/80/76/572928076.db2.gz	DGAPSNAXKFCMSB-ZETCQYMHSA-N	0	0	190.202	0.728	10	30		ACEERN
Cc1nc[nH]c(=O)c1CCC=O	141280401	572928079	/nfs/dbraw/zinc/92/80/79/572928079.db2.gz	NDMAALNJDDJTIK-UHFFFAOYSA-N	0	0	166.180	0.210	10	30		ACEERN
O=CCCC(=O)NC[C@@H]1CCOC1	308201444	572928114	/nfs/dbraw/zinc/92/81/14/572928114.db2.gz	YNRKZGUNKBOYFU-QMMMGPOBSA-N	0	0	185.223	0.118	10	30		ACEERN
Nc1nc2cccnc2n1C[C@@H]1CO1	75947308	572928126	/nfs/dbraw/zinc/92/81/26/572928126.db2.gz	WZMCBEVQONVJCR-ZCFIWIBFSA-N	0	0	190.206	0.412	10	30		ACEERN
CC[C@H](CO)NC(=O)[C@@H](C)S	141257598	572928194	/nfs/dbraw/zinc/92/81/94/572928194.db2.gz	AYSLICMTZIRQMP-PHDIDXHHSA-N	0	0	177.269	0.192	10	30		ACEERN
C=CC[C@H](O)[C@H](OCOC)[C@H](C)O	308201376	572928260	/nfs/dbraw/zinc/92/82/60/572928260.db2.gz	QBNDHUWOLZZHIH-XHNCKOQMSA-N	0	0	190.239	0.293	10	30		ACEERN
C=CCC[C@@](C)(O)c1ncnn1C	308200800	572928316	/nfs/dbraw/zinc/92/83/16/572928316.db2.gz	PRMNRRDJTQAKDI-SECBINFHSA-N	0	0	181.239	0.989	10	30		ACEERN
COC(=O)[C@H](CO)/N=C\C(C)(C)C	308201387	572928342	/nfs/dbraw/zinc/92/83/42/572928342.db2.gz	QBZQDDJSCABMAW-LOBLAWFCSA-N	0	0	187.239	0.637	10	30		ACEERN
C=CCC(=O)NC[C@H](O)COCC	308201910	572928469	/nfs/dbraw/zinc/92/84/69/572928469.db2.gz	QLWOVBFHTXZZFQ-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
COC(=O)[C@H](CO)/N=C/C(C)(C)C	308201386	572928531	/nfs/dbraw/zinc/92/85/31/572928531.db2.gz	QBZQDDJSCABMAW-FSEMZKDTSA-N	0	0	187.239	0.637	10	30		ACEERN
COC(=O)[C@@H](CO)/N=C/C(C)(C)C	308201389	572928547	/nfs/dbraw/zinc/92/85/47/572928547.db2.gz	QBZQDDJSCABMAW-VSUWBIFXSA-N	0	0	187.239	0.637	10	30		ACEERN
CO[C@H](C(=O)N(C)CC=O)C1CCC1	714611176	572928553	/nfs/dbraw/zinc/92/85/53/572928553.db2.gz	JUUQJQMSCCDSQT-VIFPVBQESA-N	0	0	199.250	0.459	10	30		ACEERN
CO[C@@H](C(=O)N(C)CC=O)C1CCC1	714611172	572928572	/nfs/dbraw/zinc/92/85/72/572928572.db2.gz	JUUQJQMSCCDSQT-SECBINFHSA-N	0	0	199.250	0.459	10	30		ACEERN
CC(C)(C)OC(=O)OC[C@@H](O)C=O	238092643	572928625	/nfs/dbraw/zinc/92/86/25/572928625.db2.gz	AMGRLASMJPAFRO-LURJTMIESA-N	0	0	190.195	0.498	10	30		ACEERN
N#C[C@@H](NCCCO)c1csnn1	308202187	572928674	/nfs/dbraw/zinc/92/86/74/572928674.db2.gz	QNEXEBSWIZIWGQ-ZCFIWIBFSA-N	0	0	198.251	0.075	10	30		ACEERN
O=CCCC(=O)NC[C@H]1CCOC1	308201443	572928702	/nfs/dbraw/zinc/92/87/02/572928702.db2.gz	YNRKZGUNKBOYFU-MRVPVSSYSA-N	0	0	185.223	0.118	10	30		ACEERN
C=C[C@@H](CCNC(C)=O)OC(C)=O	238090983	572928750	/nfs/dbraw/zinc/92/87/50/572928750.db2.gz	QCAHJMHLIGKRLW-VIFPVBQESA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCC[C@](C)(O)c1ncnn1C	308200804	572928803	/nfs/dbraw/zinc/92/88/03/572928803.db2.gz	PRMNRRDJTQAKDI-VIFPVBQESA-N	0	0	181.239	0.989	10	30		ACEERN
CC(=O)NCCSC(=O)CC#N	238090338	572928869	/nfs/dbraw/zinc/92/88/69/572928869.db2.gz	ZBHJWGLVDHNUDC-UHFFFAOYSA-N	0	0	186.236	0.296	10	30		ACEERN
C=CCNC(=O)COCC(=C)C	238090100	572928909	/nfs/dbraw/zinc/92/89/09/572928909.db2.gz	INPSQPUCFNPVGW-UHFFFAOYSA-N	0	0	169.224	0.881	10	30		ACEERN
N#C[C@@H]1OCCC[C@@H]1NCCCO	308201716	572928925	/nfs/dbraw/zinc/92/89/25/572928925.db2.gz	YXFOJDXATABQNL-IUCAKERBSA-N	0	0	184.239	0.030	10	30		ACEERN
COC(=O)[C@@H](CO)/N=C\C(C)(C)C	308201388	572928961	/nfs/dbraw/zinc/92/89/61/572928961.db2.gz	QBZQDDJSCABMAW-LWYMYGMPSA-N	0	0	187.239	0.637	10	30		ACEERN
CCC(=O)[C@H](C#N)C(=O)NC(C)C	308200657	572928987	/nfs/dbraw/zinc/92/89/87/572928987.db2.gz	UWGRGEATDLFNQA-ZETCQYMHSA-N	0	0	182.223	0.630	10	30		ACEERN
CC(=O)NCS[C@@H](CO)CS	238093404	572929052	/nfs/dbraw/zinc/92/90/52/572929052.db2.gz	YCMZBHQLSRJRNE-LURJTMIESA-N	0	0	195.309	0.104	10	30		ACEERN
CC(=O)NCS[C@H](CO)CS	238093434	572929094	/nfs/dbraw/zinc/92/90/94/572929094.db2.gz	YCMZBHQLSRJRNE-ZCFIWIBFSA-N	0	0	195.309	0.104	10	30		ACEERN
C#CCCSC[C@H](N)C(=O)OC	69565425	572929096	/nfs/dbraw/zinc/92/90/96/572929096.db2.gz	QNUZSNCFLTVUOF-ZETCQYMHSA-N	0	0	187.264	0.243	10	30		ACEERN
CC(C)(C)OC(=O)OCC#CCO	238092540	572929169	/nfs/dbraw/zinc/92/91/69/572929169.db2.gz	MCHBFVYCLBSPSS-UHFFFAOYSA-N	0	0	186.207	0.934	10	30		ACEERN
C=CCCC[NH2+][C@H](COC)C(=O)[O-]	308201043	572929262	/nfs/dbraw/zinc/92/92/62/572929262.db2.gz	VFBQSSURMGNGPP-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
C=CCC(=O)NC[C@@H](O)COCC	308201909	572929305	/nfs/dbraw/zinc/92/93/05/572929305.db2.gz	QLWOVBFHTXZZFQ-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C[C@@H](C)SC[C@H](N)C(=O)OC	69564001	572929363	/nfs/dbraw/zinc/92/93/63/572929363.db2.gz	ZKHLPTKSJKJEDX-RQJHMYQMSA-N	0	0	189.280	0.794	10	30		ACEERN
C=CC[C@H](O)[C@H](OCOC)[C@@H](C)O	308201375	572929439	/nfs/dbraw/zinc/92/94/39/572929439.db2.gz	QBNDHUWOLZZHIH-HRDYMLBCSA-N	0	0	190.239	0.293	10	30		ACEERN
C=CCCC[NH2+][C@@H](COC)C(=O)[O-]	308201044	572929451	/nfs/dbraw/zinc/92/94/51/572929451.db2.gz	VFBQSSURMGNGPP-QMMMGPOBSA-N	0	0	187.239	0.642	10	30		ACEERN
N#C[C@H]1OCCC[C@H]1NCCCO	308201717	572929505	/nfs/dbraw/zinc/92/95/05/572929505.db2.gz	YXFOJDXATABQNL-RKDXNWHRSA-N	0	0	184.239	0.030	10	30		ACEERN
CC(C)(C)OC(=O)OC[C@H](O)C=O	238092681	572929515	/nfs/dbraw/zinc/92/95/15/572929515.db2.gz	AMGRLASMJPAFRO-ZCFIWIBFSA-N	0	0	190.195	0.498	10	30		ACEERN
CCn1cccc1C(=O)N(C)CC=O	714611195	572929518	/nfs/dbraw/zinc/92/95/18/572929518.db2.gz	JYWAZFUETJTFQX-UHFFFAOYSA-N	0	0	194.234	0.779	10	30		ACEERN
C=C(C)C[C@@H](CO)OC(C)=O	238093519	572929541	/nfs/dbraw/zinc/92/95/41/572929541.db2.gz	JBFNPZVROTWFKR-QMMMGPOBSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1=CCCC1	308202058	572929754	/nfs/dbraw/zinc/92/97/54/572929754.db2.gz	ZDSLQRFMWKGBJN-VIFPVBQESA-N	0	0	181.235	0.760	10	30		ACEERN
O=CCCC(=O)NC1CCOCC1	308201735	572929774	/nfs/dbraw/zinc/92/97/74/572929774.db2.gz	YZBMDELXNAKVQX-UHFFFAOYSA-N	0	0	185.223	0.261	10	30		ACEERN
N#C[C@H]1OCCC[C@@H]1NCCCO	308201715	572929928	/nfs/dbraw/zinc/92/99/28/572929928.db2.gz	YXFOJDXATABQNL-DTWKUNHWSA-N	0	0	184.239	0.030	10	30		ACEERN
N#C[C@@H]1OCCC[C@H]1NCCCO	308201714	572929992	/nfs/dbraw/zinc/92/99/92/572929992.db2.gz	YXFOJDXATABQNL-BDAKNGLRSA-N	0	0	184.239	0.030	10	30		ACEERN
O=CCCC(=O)N[C@H]1C[C@H]1C1CC1	308202683	572930164	/nfs/dbraw/zinc/93/01/64/572930164.db2.gz	ZTKKQWYPAWHHIB-IUCAKERBSA-N	0	0	181.235	0.880	10	30		ACEERN
CC(=O)CCC[C@@H]1O[C@H]1CO	238097811	572930215	/nfs/dbraw/zinc/93/02/15/572930215.db2.gz	IWCAZKXYACSABS-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
C#CCN(CC=C)C(=O)[C@@H](C)OC	308203710	572930304	/nfs/dbraw/zinc/93/03/04/572930304.db2.gz	RNUBRHFSQAPSRF-SECBINFHSA-N	0	0	181.235	0.669	10	30		ACEERN
CC(=O)CCC[C@@H]1O[C@@H]1CO	238097783	572930305	/nfs/dbraw/zinc/93/03/05/572930305.db2.gz	IWCAZKXYACSABS-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
C=C[C@H](CCC=O)NC(C)=O	238108967	572930342	/nfs/dbraw/zinc/93/03/42/572930342.db2.gz	FWLHCCYXCIGMLB-MRVPVSSYSA-N	0	0	155.197	0.656	10	30		ACEERN
CC[C@H](C#N)N[C@H](CC)C(=O)OC	308203622	572930344	/nfs/dbraw/zinc/93/03/44/572930344.db2.gz	XDJASOUBJDJXBK-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CC(=O)CCC[C@H]1O[C@@H]1CO	238098439	572930446	/nfs/dbraw/zinc/93/04/46/572930446.db2.gz	IWCAZKXYACSABS-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
COC[C@H](C)N(C)C(=O)C=NOC	308202971	572930691	/nfs/dbraw/zinc/93/06/91/572930691.db2.gz	AMMZCEAQBPBBIF-ZETCQYMHSA-N	0	0	188.227	0.112	10	30		ACEERN
C[C@@](C#N)(CCCO)NCCCO	308202515	572930802	/nfs/dbraw/zinc/93/08/02/572930802.db2.gz	WGMWQMYALNRJEA-VIFPVBQESA-N	0	0	186.255	0.013	10	30		ACEERN
CO[C@H](C)C(C)=NNC[C@H](C)CO	308202926	572930817	/nfs/dbraw/zinc/93/08/17/572930817.db2.gz	ALRXDYJLRDALTD-IONNQARKSA-N	0	0	188.271	0.615	10	30		ACEERN
CC(C)(C)OC(=O)[C@@](C)(N)CC#N	238097464	572930823	/nfs/dbraw/zinc/93/08/23/572930823.db2.gz	ZJXVBFRXFOEYAP-VIFPVBQESA-N	0	0	184.239	0.959	10	30		ACEERN
CC(=O)CCC[C@H]1O[C@H]1CO	238098474	572930842	/nfs/dbraw/zinc/93/08/42/572930842.db2.gz	IWCAZKXYACSABS-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
C=CCCC[NH2+]C[C@@H](O)CC(=O)[O-]	308202254	572930844	/nfs/dbraw/zinc/93/08/44/572930844.db2.gz	WBMNOCDUDGNYSM-QMMMGPOBSA-N	0	0	187.239	0.378	10	30		ACEERN
C=C[C@H](CNC(C)=O)OC(C)=O	238097983	572931176	/nfs/dbraw/zinc/93/11/76/572931176.db2.gz	YSNKVLOXIIBOTO-MRVPVSSYSA-N	0	0	171.196	0.240	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)C=NOC	308202968	572931360	/nfs/dbraw/zinc/93/13/60/572931360.db2.gz	AMMZCEAQBPBBIF-SSDOTTSWSA-N	0	0	188.227	0.112	10	30		ACEERN
O=CCCC(=O)N[C@@H]1C[C@@H]1C1CC1	308202684	572931373	/nfs/dbraw/zinc/93/13/73/572931373.db2.gz	ZTKKQWYPAWHHIB-RKDXNWHRSA-N	0	0	181.235	0.880	10	30		ACEERN
O=CCCC(=O)N[C@@H]1C[C@H]1C1CC1	308202682	572931385	/nfs/dbraw/zinc/93/13/85/572931385.db2.gz	ZTKKQWYPAWHHIB-DTWKUNHWSA-N	0	0	181.235	0.880	10	30		ACEERN
C[C@](C#N)(CCCO)NCCCO	308202514	572931433	/nfs/dbraw/zinc/93/14/33/572931433.db2.gz	WGMWQMYALNRJEA-SECBINFHSA-N	0	0	186.255	0.013	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)/C=C\C(=O)OC	308202333	572931507	/nfs/dbraw/zinc/93/15/07/572931507.db2.gz	QQIIGUSVKLGIBX-QLFXJFTPSA-N	0	0	186.207	0.014	10	30		ACEERN
C#C/C=C/CSCC[C@H]([NH3+])C(=O)[O-]	308203120	572931518	/nfs/dbraw/zinc/93/15/18/572931518.db2.gz	GAFYXGVLKPKAIY-RTMURIBGSA-N	0	0	199.275	0.711	10	30		ACEERN
CC[C@@H](C#N)N[C@H](CC)C(=O)OC	308203623	572931734	/nfs/dbraw/zinc/93/17/34/572931734.db2.gz	XDJASOUBJDJXBK-JGVFFNPUSA-N	0	0	184.239	0.830	10	30		ACEERN
CCCOC(=O)N(CC#N)CC#N	308203360	572931760	/nfs/dbraw/zinc/93/17/60/572931760.db2.gz	WXBNIZFSUBPLGP-UHFFFAOYSA-N	0	0	181.195	0.882	10	30		ACEERN
C=CC(=O)c1c(OC)cnn1C	234906262	572931780	/nfs/dbraw/zinc/93/17/80/572931780.db2.gz	BDZHRLUDOJXWJY-UHFFFAOYSA-N	0	0	166.180	0.797	10	30		ACEERN
C#CCN(CC=C)C(=O)[C@H](C)OC	308203711	572931918	/nfs/dbraw/zinc/93/19/18/572931918.db2.gz	RNUBRHFSQAPSRF-VIFPVBQESA-N	0	0	181.235	0.669	10	30		ACEERN
C=CCCC[NH2+]C[C@H](O)CC(=O)[O-]	308202253	572931924	/nfs/dbraw/zinc/93/19/24/572931924.db2.gz	WBMNOCDUDGNYSM-MRVPVSSYSA-N	0	0	187.239	0.378	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)/C=C/C(=O)OC	308202334	572931979	/nfs/dbraw/zinc/93/19/79/572931979.db2.gz	QQIIGUSVKLGIBX-VEVSIANRSA-N	0	0	186.207	0.014	10	30		ACEERN
CC(C)C[C@@H]1NC(=O)N(CC#N)C1=O	57845030	572932036	/nfs/dbraw/zinc/93/20/36/572932036.db2.gz	VLALTKGYRNGQES-ZETCQYMHSA-N	0	0	195.222	0.476	10	30		ACEERN
CC(=O)CC[C@@H]1OC(=O)C[C@@H]1C=O	238103086	572932073	/nfs/dbraw/zinc/93/20/73/572932073.db2.gz	KBPRZSDBDRDGHN-SFYZADRCSA-N	0	0	184.191	0.486	10	30		ACEERN
C=CCCOC[C@@H](O)C(=O)OCC	308203323	572932205	/nfs/dbraw/zinc/93/22/05/572932205.db2.gz	RFKIKOLCWMMZMJ-MRVPVSSYSA-N	0	0	188.223	0.503	10	30		ACEERN
CC[C@H](N[C@@H](C#N)CC)C(=O)OC	308203624	572932229	/nfs/dbraw/zinc/93/22/29/572932229.db2.gz	XDJASOUBJDJXBK-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
C#C/C=C\CSCC[C@@H]([NH3+])C(=O)[O-]	308203121	572932340	/nfs/dbraw/zinc/93/23/40/572932340.db2.gz	GAFYXGVLKPKAIY-TUUFMJSCSA-N	0	0	199.275	0.711	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)CCOC	308202670	572932353	/nfs/dbraw/zinc/93/23/53/572932353.db2.gz	ZSUFMXISKISMFC-VIFPVBQESA-N	0	0	183.251	0.751	10	30		ACEERN
CC(C)(C)OC(=O)[C@](C)(N)CC#N	238101332	572932592	/nfs/dbraw/zinc/93/25/92/572932592.db2.gz	ZJXVBFRXFOEYAP-SECBINFHSA-N	0	0	184.239	0.959	10	30		ACEERN
CCCC#C[C@H](CO)COC(C)=O	308203808	572932720	/nfs/dbraw/zinc/93/27/20/572932720.db2.gz	GLXDKVLSYAXFMF-SNVBAGLBSA-N	0	0	184.235	0.962	10	30		ACEERN
C=CCCC[C@@H]1C[C@@H](O)[C@H](CO)O1	308205329	572932814	/nfs/dbraw/zinc/93/28/14/572932814.db2.gz	SIMYHAJMGNJISG-BBBLOLIVSA-N	0	0	186.251	0.853	10	30		ACEERN
C=C[C@](C)(O)[C@@H](O)[C@H](C)OC(C)=O	308204685	572932924	/nfs/dbraw/zinc/93/29/24/572932924.db2.gz	HAYGWOQOYROEMR-XVYDVKMFSA-N	0	0	188.223	0.236	10	30		ACEERN
CC(C)[C@@]1(C)NC(=O)N(CC#N)C1=O	57845182	572932935	/nfs/dbraw/zinc/93/29/35/572932935.db2.gz	NXEKUMAGNQRCGD-SECBINFHSA-N	0	0	195.222	0.476	10	30		ACEERN
C=CCO[C@@H](C)CNCC(=O)OC	308205451	572933028	/nfs/dbraw/zinc/93/30/28/572933028.db2.gz	YMAQBZDZDUAMFO-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C=C(C)C[C@H](CO)OC(C)=O	238100922	572933316	/nfs/dbraw/zinc/93/33/16/572933316.db2.gz	JBFNPZVROTWFKR-MRVPVSSYSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@H](C[C@@H](O)CO)OCOC	308203824	572933250	/nfs/dbraw/zinc/93/32/50/572933250.db2.gz	GNAHWNIKCXCRJP-RKDXNWHRSA-N	0	0	190.239	0.295	10	30		ACEERN
CC(=O)CC[C@H]1OC(=O)C[C@@H]1C=O	238105732	572933434	/nfs/dbraw/zinc/93/34/34/572933434.db2.gz	KBPRZSDBDRDGHN-HTQZYQBOSA-N	0	0	184.191	0.486	10	30		ACEERN
CC(=O)CC[C@H]1OC(=O)C[C@H]1C=O	238105752	572933779	/nfs/dbraw/zinc/93/37/79/572933779.db2.gz	KBPRZSDBDRDGHN-JGVFFNPUSA-N	0	0	184.191	0.486	10	30		ACEERN
C#C[C@H](O)CC1(OC)CCC1	234628515	572933515	/nfs/dbraw/zinc/93/35/15/572933515.db2.gz	RIKXWODGHMUQTO-QMMMGPOBSA-N	0	0	154.209	0.940	10	30		ACEERN
CC(C)CC(=O)OCC#CCO	238123416	572934035	/nfs/dbraw/zinc/93/40/35/572934035.db2.gz	QTDARRHNIBUCAL-UHFFFAOYSA-N	0	0	170.208	0.571	10	30		ACEERN
CC[C@H](C#N)N(C)CCNC(C)=O	308204275	572934096	/nfs/dbraw/zinc/93/40/96/572934096.db2.gz	XKCNLXDMMHPPRY-SECBINFHSA-N	0	0	183.255	0.356	10	30		ACEERN
C=C[C@H](NC(C)=O)[C@@H](C=C)NC(C)=O	238107132	572934194	/nfs/dbraw/zinc/93/41/94/572934194.db2.gz	WILUSENLJSDASZ-AOOOYVTPSA-N	0	0	196.250	0.368	10	30		ACEERN
C=CC[C@@H](C[C@@H](O)CO)OCOC	308203822	572934374	/nfs/dbraw/zinc/93/43/74/572934374.db2.gz	GNAHWNIKCXCRJP-BDAKNGLRSA-N	0	0	190.239	0.295	10	30		ACEERN
C=C[C@](C)(O)[C@H](O)[C@H](C)OC(C)=O	308204694	572934508	/nfs/dbraw/zinc/93/45/08/572934508.db2.gz	HAYGWOQOYROEMR-ZQARSLAVSA-N	0	0	188.223	0.236	10	30		ACEERN
N/C(=N/O)c1nccn1CCCF	88026965	572934535	/nfs/dbraw/zinc/93/45/35/572934535.db2.gz	UYODAWANMREKDU-UHFFFAOYSA-N	0	0	186.190	0.337	10	30		ACEERN
CCN(CC(N)=O)[C@H]1CCC[C@H]1C#N	299992678	572934555	/nfs/dbraw/zinc/93/45/55/572934555.db2.gz	HIKCIPXGRXFQSO-IUCAKERBSA-N	0	0	195.266	0.486	10	30		ACEERN
C=C[C@H](NC(C)=O)[C@H](C=C)NC(C)=O	238107061	572934750	/nfs/dbraw/zinc/93/47/50/572934750.db2.gz	WILUSENLJSDASZ-UWVGGRQHSA-N	0	0	196.250	0.368	10	30		ACEERN
CO[C@H](C)CN(C)C[C@](C)(N)C#N	308206677	572935052	/nfs/dbraw/zinc/93/50/52/572935052.db2.gz	IMOVNUNUIOSOSN-RKDXNWHRSA-N	0	0	185.271	0.194	10	30		ACEERN
COc1cnn(CC[C@@H](N)C#N)c1	308206168	572935274	/nfs/dbraw/zinc/93/52/74/572935274.db2.gz	YYQSEQCARACXCV-SSDOTTSWSA-N	0	0	180.211	0.133	10	30		ACEERN
C=C[C@](C)(CO)Cc1nnc(C)n1C	689782812	572936451	/nfs/dbraw/zinc/93/64/51/572936451.db2.gz	BZNCLSXAASMBHY-JTQLQIEISA-N	0	0	195.266	0.851	10	30		ACEERN
CC(C)(C)OC(=O)C[C@](C)(O)C=O	238122246	572935324	/nfs/dbraw/zinc/93/53/24/572935324.db2.gz	DPTPCFZSTCGPRS-VIFPVBQESA-N	0	0	188.223	0.668	10	30		ACEERN
CCOC(OCC)[C@]1([C@@H](C)O)CO1	308206389	572935347	/nfs/dbraw/zinc/93/53/47/572935347.db2.gz	TXQLOELXEPVYEJ-VXNVDRBHSA-N	0	0	190.239	0.535	10	30		ACEERN
CO[C@@H](C)CN(C)C[C@](C)(N)C#N	308206674	572935371	/nfs/dbraw/zinc/93/53/71/572935371.db2.gz	IMOVNUNUIOSOSN-DTWKUNHWSA-N	0	0	185.271	0.194	10	30		ACEERN
CCN(CC(N)=O)[C@@H]1CCC[C@H]1C#N	299992677	572935442	/nfs/dbraw/zinc/93/54/42/572935442.db2.gz	HIKCIPXGRXFQSO-DTWKUNHWSA-N	0	0	195.266	0.486	10	30		ACEERN
CCOC(OCC)[C@@]1([C@@H](C)O)CO1	308206383	572935545	/nfs/dbraw/zinc/93/55/45/572935545.db2.gz	TXQLOELXEPVYEJ-APPZFPTMSA-N	0	0	190.239	0.535	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C(=O)OC)C1	234634695	572936484	/nfs/dbraw/zinc/93/64/84/572936484.db2.gz	VNKYJIAYVLETLK-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
CC(C)(C)OC(=O)C[C@@](C)(O)C=O	238121389	572935785	/nfs/dbraw/zinc/93/57/85/572935785.db2.gz	DPTPCFZSTCGPRS-SECBINFHSA-N	0	0	188.223	0.668	10	30		ACEERN
CO[C@H](C)CN(C)C[C@@](C)(N)C#N	308206671	572935795	/nfs/dbraw/zinc/93/57/95/572935795.db2.gz	IMOVNUNUIOSOSN-BDAKNGLRSA-N	0	0	185.271	0.194	10	30		ACEERN
C=C[C@@](C)(CO)Cc1nnc(C)n1C	689782849	572935838	/nfs/dbraw/zinc/93/58/38/572935838.db2.gz	BZNCLSXAASMBHY-SNVBAGLBSA-N	0	0	195.266	0.851	10	30		ACEERN
CCOC(OCC)[C@]1([C@H](C)O)CO1	308206387	572935873	/nfs/dbraw/zinc/93/58/73/572935873.db2.gz	TXQLOELXEPVYEJ-IONNQARKSA-N	0	0	190.239	0.535	10	30		ACEERN
C=C([C@@H](COCC)NN)C(F)(F)F	308206622	572935906	/nfs/dbraw/zinc/93/59/06/572935906.db2.gz	IKEJIEQMTKMIQC-ZCFIWIBFSA-N	0	0	198.188	0.973	10	30		ACEERN
C=CCOCC[NH2+]CCCC(=O)[O-]	308205812	572936152	/nfs/dbraw/zinc/93/61/52/572936152.db2.gz	YTUVKKYWXDHHBV-UHFFFAOYSA-N	0	0	187.239	0.643	10	30		ACEERN
COCCn1nccc1CCC=O	308206546	572936363	/nfs/dbraw/zinc/93/63/63/572936363.db2.gz	ZHNGTERIHJNBCA-UHFFFAOYSA-N	0	0	182.223	0.661	10	30		ACEERN
CCOC(OCC)[C@@]1([C@H](C)O)CO1	308206385	572936639	/nfs/dbraw/zinc/93/66/39/572936639.db2.gz	TXQLOELXEPVYEJ-CBAPKCEASA-N	0	0	190.239	0.535	10	30		ACEERN
C=C(CO)[C@@H]1CC[C@@H](CO)[C@@H]1CO	308205582	572936755	/nfs/dbraw/zinc/93/67/55/572936755.db2.gz	HNSQUFJPLLSVDY-GUBZILKMSA-N	0	0	186.251	0.162	10	30		ACEERN
C=CC[C@@H](N)c1nnc(CC#N)o1	308205684	572936820	/nfs/dbraw/zinc/93/68/20/572936820.db2.gz	SQOIYYGCGNSQGA-ZCFIWIBFSA-N	0	0	178.195	0.712	10	30		ACEERN
N#CCCCCN1CCOCC1=O	86433286	572936945	/nfs/dbraw/zinc/93/69/45/572936945.db2.gz	MHEGCWDQNWGPEA-UHFFFAOYSA-N	0	0	182.223	0.539	10	30		ACEERN
CC(C)(C)[NH+]=CNCCC(=O)[O-]	238115364	572937212	/nfs/dbraw/zinc/93/72/12/572937212.db2.gz	CWIGXWGTZWPGGK-UHFFFAOYSA-N	0	0	172.228	0.878	10	30		ACEERN
C[C@@H](O)C[C@@H]1CCCC[N@@H+]1CC=O	308195891	572937234	/nfs/dbraw/zinc/93/72/34/572937234.db2.gz	MMENFTARYKZBMI-ZJUUUORDSA-N	0	0	185.267	0.811	10	30		ACEERN
N#CCNC1(CCO)CCOCC1	308195989	572937346	/nfs/dbraw/zinc/93/73/46/572937346.db2.gz	SFSODNMCGJREDM-UHFFFAOYSA-N	0	0	184.239	0.031	10	30		ACEERN
CC(C)(C)[S@](=O)NCCC=O	238111066	572937481	/nfs/dbraw/zinc/93/74/81/572937481.db2.gz	TZWHHSMZHPZDKY-NSHDSACASA-N	0	0	177.269	0.627	10	30		ACEERN
CC(C)(C)[S@@](=O)NCCC=O	238110646	572937532	/nfs/dbraw/zinc/93/75/32/572937532.db2.gz	TZWHHSMZHPZDKY-LLVKDONJSA-N	0	0	177.269	0.627	10	30		ACEERN
COCCONCCO[C@H](C)C#N	308196353	572937556	/nfs/dbraw/zinc/93/75/56/572937556.db2.gz	REQHEQKCYWOKSD-MRVPVSSYSA-N	0	0	188.227	0.083	10	30		ACEERN
CC(C)C1=N[C@H](CCC=O)OC1=O	238112567	572938316	/nfs/dbraw/zinc/93/83/16/572938316.db2.gz	QDUSHOVWQRAQSQ-ZETCQYMHSA-N	0	0	183.207	0.945	10	30		ACEERN
CC(C)C1=N[C@@H](CCC=O)OC1=O	238112427	572938053	/nfs/dbraw/zinc/93/80/53/572938053.db2.gz	QDUSHOVWQRAQSQ-SSDOTTSWSA-N	0	0	183.207	0.945	10	30		ACEERN
C=C(C)[C@@H](O)CC(=O)N1CCCC1	238115321	572938139	/nfs/dbraw/zinc/93/81/39/572938139.db2.gz	ZRJNURGSCPYFTM-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
C[C@H](O)C[C@H]1CCCC[N@@H+]1CC=O	308195890	572938302	/nfs/dbraw/zinc/93/83/02/572938302.db2.gz	MMENFTARYKZBMI-VHSXEESVSA-N	0	0	185.267	0.811	10	30		ACEERN
C#CCN(CC#CC)C(=O)CSC	308196062	572938348	/nfs/dbraw/zinc/93/83/48/572938348.db2.gz	SKKOWCCBKHYHDF-UHFFFAOYSA-N	0	0	195.287	0.835	10	30		ACEERN
C=C(C)[C@@H](O)CCC(=C)[C@@H](O)CO	238115637	572938653	/nfs/dbraw/zinc/93/86/53/572938653.db2.gz	FZVWTMXDVDPURY-UWVGGRQHSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C1[C@H](OCOC)C[C@@H]2C[C@]12CO	308207122	572938781	/nfs/dbraw/zinc/93/87/81/572938781.db2.gz	ITNONHOFVOWVQI-BBBLOLIVSA-N	0	0	184.235	0.934	10	30		ACEERN
COc1cnn(C)c1C[C@@H](C)C=O	125236397	572939273	/nfs/dbraw/zinc/93/92/73/572939273.db2.gz	QLULXEFAWZBNLC-SSDOTTSWSA-N	0	0	182.223	0.806	10	30		ACEERN
C=CCCCNc1ncnc(N)n1	308183905	572938888	/nfs/dbraw/zinc/93/88/88/572938888.db2.gz	DRIZTMRZJARACO-UHFFFAOYSA-N	0	0	179.227	0.832	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])C1(SC)CC1	308196322	572938904	/nfs/dbraw/zinc/93/89/04/572938904.db2.gz	RDNUZXOFAFEGRH-ZETCQYMHSA-N	0	0	199.275	0.558	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])C1(SC)CC1	308196159	572938934	/nfs/dbraw/zinc/93/89/34/572938934.db2.gz	RDNUZXOFAFEGRH-SSDOTTSWSA-N	0	0	199.275	0.558	10	30		ACEERN
COCCONCCO[C@@H](C)C#N	308196354	572939016	/nfs/dbraw/zinc/93/90/16/572939016.db2.gz	REQHEQKCYWOKSD-QMMMGPOBSA-N	0	0	188.227	0.083	10	30		ACEERN
NC(COC(=O)C1CCCC1)=NO	308196519	572939160	/nfs/dbraw/zinc/93/91/60/572939160.db2.gz	STQOERLCIHQFDS-UHFFFAOYSA-N	0	0	186.211	0.466	10	30		ACEERN
C[C@](C#N)(NCCO)[C@H]1CCCO1	308195399	572939203	/nfs/dbraw/zinc/93/92/03/572939203.db2.gz	MDTSDWHPIXICNN-RKDXNWHRSA-N	0	0	184.239	0.030	10	30		ACEERN
C[C@@](C#N)(NCCO)[C@H]1CCCO1	308195396	572939242	/nfs/dbraw/zinc/93/92/42/572939242.db2.gz	MDTSDWHPIXICNN-BDAKNGLRSA-N	0	0	184.239	0.030	10	30		ACEERN
C[C@@H](O)C[C@H]1CCCC[N@@H+]1CC=O	308195888	572939276	/nfs/dbraw/zinc/93/92/76/572939276.db2.gz	MMENFTARYKZBMI-NXEZZACHSA-N	0	0	185.267	0.811	10	30		ACEERN
C#CC#C[C@@H](O)/C=C/COC(C)=O	238133990	572939513	/nfs/dbraw/zinc/93/95/13/572939513.db2.gz	STUNIMRBEDSNIJ-BREXMAIKSA-N	0	0	178.187	0.103	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)COC	308196839	572939604	/nfs/dbraw/zinc/93/96/04/572939604.db2.gz	ROMVRLMYEJPMIT-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C#CCCC(=O)C(OC)OC	86443664	572939675	/nfs/dbraw/zinc/93/96/75/572939675.db2.gz	SNPMQDXHHQXEBJ-UHFFFAOYSA-N	0	0	156.181	0.588	10	30		ACEERN
C#C[C@]1(C[C@@H](C=C)OC)O[C@@H]1CO	308196717	572939677	/nfs/dbraw/zinc/93/96/77/572939677.db2.gz	NBSHAKWIJZDTHE-OPRDCNLKSA-N	0	0	182.219	0.341	10	30		ACEERN
CCCNC(=NN)c1cnc(C)cn1	50891843	572939684	/nfs/dbraw/zinc/93/96/84/572939684.db2.gz	IRFAXGFNHSUHJX-UHFFFAOYSA-N	0	0	193.254	0.405	10	30		ACEERN
COc1cnn(C)c1C[C@H](C)C=O	125236180	572939706	/nfs/dbraw/zinc/93/97/06/572939706.db2.gz	QLULXEFAWZBNLC-ZETCQYMHSA-N	0	0	182.223	0.806	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)CCOC	308197627	572939726	/nfs/dbraw/zinc/93/97/26/572939726.db2.gz	USSLCCNMUCHMAG-BDAKNGLRSA-N	0	0	183.251	0.797	10	30		ACEERN
C=CCON=C(N)c1cccnc1	308196830	572939830	/nfs/dbraw/zinc/93/98/30/572939830.db2.gz	TWDFDKMTDAPWLT-UHFFFAOYSA-N	0	0	177.207	0.905	10	30		ACEERN
C=CCn1c(N)nnc1SCC#N	308197659	572939921	/nfs/dbraw/zinc/93/99/21/572939921.db2.gz	UVEROUQZYPBETK-UHFFFAOYSA-N	0	0	195.251	0.662	10	30		ACEERN
CC[C@H](C#N)NCC1(O)CCOCC1	88034109	572940151	/nfs/dbraw/zinc/94/01/51/572940151.db2.gz	JKPLIRVNIAISNP-SECBINFHSA-N	0	0	198.266	0.420	10	30		ACEERN
N#Cc1nc2cccnc2n1CCO	76083489	572940115	/nfs/dbraw/zinc/94/01/15/572940115.db2.gz	AZLDPIGFEYNNSF-UHFFFAOYSA-N	0	0	188.190	0.295	10	30		ACEERN
CC(=O)OCC(=O)CCC=O	238139590	572940511	/nfs/dbraw/zinc/94/05/11/572940511.db2.gz	FRTQFDKDJUZTCP-UHFFFAOYSA-N	0	0	158.153	0.098	10	30		ACEERN
CC[C@@H](C#N)NCC1(O)CCOCC1	88034107	572940654	/nfs/dbraw/zinc/94/06/54/572940654.db2.gz	JKPLIRVNIAISNP-VIFPVBQESA-N	0	0	198.266	0.420	10	30		ACEERN
C=CCOC(=O)[C@@H](O)C(=C)C	238139768	572940763	/nfs/dbraw/zinc/94/07/63/572940763.db2.gz	YGZQOBITEHAJOE-ZETCQYMHSA-N	0	0	156.181	0.653	10	30		ACEERN
CC(=O)OCC(=O)CCC#N	238139513	572940776	/nfs/dbraw/zinc/94/07/76/572940776.db2.gz	LURZVUPNSAULAC-UHFFFAOYSA-N	0	0	155.153	0.422	10	30		ACEERN
C=C(C)[C@H](O)CCC(=C)[C@@H](O)CO	238140532	572940798	/nfs/dbraw/zinc/94/07/98/572940798.db2.gz	FZVWTMXDVDPURY-ZJUUUORDSA-N	0	0	186.251	0.613	10	30		ACEERN
C=C[C@@H](CCC=O)NC(C)=O	238138185	572940858	/nfs/dbraw/zinc/94/08/58/572940858.db2.gz	FWLHCCYXCIGMLB-QMMMGPOBSA-N	0	0	155.197	0.656	10	30		ACEERN
C=C(COC(C)=O)[C@H]1CCC(=O)N1	238139330	572940869	/nfs/dbraw/zinc/94/08/69/572940869.db2.gz	CCYZKWDPOCTSIV-MRVPVSSYSA-N	0	0	183.207	0.384	10	30		ACEERN
CC(=O)OC/C=C/[C@@H]1O[C@@H]1CCO	238133925	572940875	/nfs/dbraw/zinc/94/08/75/572940875.db2.gz	PDWAVBCIJXPPGW-AHQHDXANSA-N	0	0	186.207	0.256	10	30		ACEERN
CCOC[C@H](O)CN[C@@H](C#N)CC	308210139	572940920	/nfs/dbraw/zinc/94/09/20/572940920.db2.gz	VYJRTSRQFJNFMY-RKDXNWHRSA-N	0	0	186.255	0.276	10	30		ACEERN
C#CC#C[C@H](O)/C=C/COC(C)=O	238133860	572941161	/nfs/dbraw/zinc/94/11/61/572941161.db2.gz	STUNIMRBEDSNIJ-STUBTGCMSA-N	0	0	178.187	0.103	10	30		ACEERN
C#CCC(=O)C(OCC)OCC	86452786	572941187	/nfs/dbraw/zinc/94/11/87/572941187.db2.gz	OQPJJGBLVPZOEK-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
C=C[C@@H](CCCO)NC(C)=O	238138386	572941210	/nfs/dbraw/zinc/94/12/10/572941210.db2.gz	RSTFHTKXDZBHQB-QMMMGPOBSA-N	0	0	157.213	0.450	10	30		ACEERN
C#CC[C@@H](O)C(OCC)OCC	86452904	572941220	/nfs/dbraw/zinc/94/12/20/572941220.db2.gz	GLOMMWPYRWWJKL-MRVPVSSYSA-N	0	0	172.224	0.770	10	30		ACEERN
O=[N+]([O-])c1cnn(CC[C@@H]2CO2)c1	308198372	572941234	/nfs/dbraw/zinc/94/12/34/572941234.db2.gz	OFBMOAKVADHHFY-SSDOTTSWSA-N	0	0	183.167	0.580	10	30		ACEERN
C=C(CC[C@@H](O)C(=C)C)[C@H](O)CO	238140561	572941644	/nfs/dbraw/zinc/94/16/44/572941644.db2.gz	FZVWTMXDVDPURY-NXEZZACHSA-N	0	0	186.251	0.613	10	30		ACEERN
CC(C)(C)OC(=O)[C@](C)(C#N)CO	308210267	572941702	/nfs/dbraw/zinc/94/17/02/572941702.db2.gz	WBNPEGNGLJWRPS-SECBINFHSA-N	0	0	185.223	0.850	10	30		ACEERN
N[C@H](CS)C(=O)OC1CCC1	50929130	572941904	/nfs/dbraw/zinc/94/19/04/572941904.db2.gz	SVWNBCVLUPSZPG-ZCFIWIBFSA-N	0	0	175.253	0.339	10	30		ACEERN
COC(=O)[C@H]1COCCC(=NO)C1	308209163	572941915	/nfs/dbraw/zinc/94/19/15/572941915.db2.gz	VPKNOEDFXSWBRT-ZCFIWIBFSA-N	0	0	187.195	0.416	10	30		ACEERN
CC(C)(C)OC(=O)[C@@](C)(C#N)CO	308210268	572942020	/nfs/dbraw/zinc/94/20/20/572942020.db2.gz	WBNPEGNGLJWRPS-VIFPVBQESA-N	0	0	185.223	0.850	10	30		ACEERN
N[C@@H](CS)C(=O)OC1CCC1	50929132	572942034	/nfs/dbraw/zinc/94/20/34/572942034.db2.gz	SVWNBCVLUPSZPG-LURJTMIESA-N	0	0	175.253	0.339	10	30		ACEERN
CCN(CC#N)CN1CCCC1=O	308209970	572942072	/nfs/dbraw/zinc/94/20/72/572942072.db2.gz	FYUCVCRDZYOTFJ-UHFFFAOYSA-N	0	0	181.239	0.412	10	30		ACEERN
C#CC[C@H](O)C(OCC)OCC	86452905	572942313	/nfs/dbraw/zinc/94/23/13/572942313.db2.gz	GLOMMWPYRWWJKL-QMMMGPOBSA-N	0	0	172.224	0.770	10	30		ACEERN
CCOC[C@@H](O)CN[C@H](C#N)CC	308210135	572942340	/nfs/dbraw/zinc/94/23/40/572942340.db2.gz	VYJRTSRQFJNFMY-IUCAKERBSA-N	0	0	186.255	0.276	10	30		ACEERN
O=[N+]([O-])c1cnn(CC[C@H]2CO2)c1	308198373	572942427	/nfs/dbraw/zinc/94/24/27/572942427.db2.gz	OFBMOAKVADHHFY-ZETCQYMHSA-N	0	0	183.167	0.580	10	30		ACEERN
C#CCC(=O)N(C)C[C@H](C)CO	688691859	572942445	/nfs/dbraw/zinc/94/24/45/572942445.db2.gz	YRWYYBWDLYEJNY-QMMMGPOBSA-N	0	0	169.224	0.097	10	30		ACEERN
C#C[C@@H](COC)NC(=O)N(C)CC	308209184	572942595	/nfs/dbraw/zinc/94/25/95/572942595.db2.gz	FIWTUZODSAXZRN-QMMMGPOBSA-N	0	0	184.239	0.296	10	30		ACEERN
C=CCC(=O)N(C)C[C@@H](C)CO	688691956	572942625	/nfs/dbraw/zinc/94/26/25/572942625.db2.gz	ZZCQUMDHNZLUSN-MRVPVSSYSA-N	0	0	171.240	0.649	10	30		ACEERN
C#C[C@H](COC)NC(=O)N(C)CC	308209183	572942715	/nfs/dbraw/zinc/94/27/15/572942715.db2.gz	FIWTUZODSAXZRN-MRVPVSSYSA-N	0	0	184.239	0.296	10	30		ACEERN
N#Cc1nc2ccc(F)c(F)c2n1N	76083239	572942736	/nfs/dbraw/zinc/94/27/36/572942736.db2.gz	FPLNVIRRYDCBJX-UHFFFAOYSA-N	0	0	194.144	0.900	10	30		ACEERN
CCOC[C@H](O)CN[C@H](C#N)CC	308210131	572942858	/nfs/dbraw/zinc/94/28/58/572942858.db2.gz	VYJRTSRQFJNFMY-DTWKUNHWSA-N	0	0	186.255	0.276	10	30		ACEERN
CCOC[C@@H](O)CN[C@@H](C#N)CC	308210129	572942863	/nfs/dbraw/zinc/94/28/63/572942863.db2.gz	VYJRTSRQFJNFMY-BDAKNGLRSA-N	0	0	186.255	0.276	10	30		ACEERN
N#Cc1nc2cc(N)ccc2n1N	76083234	572943033	/nfs/dbraw/zinc/94/30/33/572943033.db2.gz	MZVGAEPFVUREQC-UHFFFAOYSA-N	0	0	173.179	0.204	10	30		ACEERN
C=CCOC[C@@H](O)[C@@H]1COC(=O)O1	308207689	572943528	/nfs/dbraw/zinc/94/35/28/572943528.db2.gz	URESUQTWMKYVFW-RQJHMYQMSA-N	0	0	188.179	0.085	10	30		ACEERN
CCOC(=O)/C=C\C[C@H](O)[C@H]1CO1	308210995	572943532	/nfs/dbraw/zinc/94/35/32/572943532.db2.gz	LBFYWMXGZRJSKI-CDGHSHMBSA-N	0	0	186.207	0.256	10	30		ACEERN
CCOC(=O)/C=C\C[C@H](O)[C@@H]1CO1	308210994	572943644	/nfs/dbraw/zinc/94/36/44/572943644.db2.gz	LBFYWMXGZRJSKI-AEDVTNKESA-N	0	0	186.207	0.256	10	30		ACEERN
CSc1ncc(CC#N)c(=O)n1C	214809799	572943888	/nfs/dbraw/zinc/94/38/88/572943888.db2.gz	YIYRGJWHLKCIOJ-UHFFFAOYSA-N	0	0	195.247	0.568	10	30		ACEERN
C#CCC[NH2+]C1(C(=O)[O-])CCC1	88049571	572943994	/nfs/dbraw/zinc/94/39/94/572943994.db2.gz	ORTWPHLLKUFEMO-UHFFFAOYSA-N	0	0	167.208	0.607	10	30		ACEERN
CN(CCC#N)C(=O)CN1CCC1	308212217	572944159	/nfs/dbraw/zinc/94/41/59/572944159.db2.gz	LSZKHGPOMPXQKC-UHFFFAOYSA-N	0	0	181.239	0.064	10	30		ACEERN
C=CCOC[C@@H](O)[C@H]1COC(=O)O1	308207688	572944268	/nfs/dbraw/zinc/94/42/68/572944268.db2.gz	URESUQTWMKYVFW-RNFRBKRXSA-N	0	0	188.179	0.085	10	30		ACEERN
C=CCC(=O)N(C)C[C@H](C)CO	688691957	572944328	/nfs/dbraw/zinc/94/43/28/572944328.db2.gz	ZZCQUMDHNZLUSN-QMMMGPOBSA-N	0	0	171.240	0.649	10	30		ACEERN
COC1CC(C#N)(N(C)C)C1	234637285	572944465	/nfs/dbraw/zinc/94/44/65/572944465.db2.gz	GDKAEZHSTYFDFA-UHFFFAOYSA-N	0	0	154.213	0.619	10	30		ACEERN
NC=C1C(=O)C(Cl)=C(Cl)C1=O	222612977	572944504	/nfs/dbraw/zinc/94/45/04/572944504.db2.gz	JCAGPWVKYXXOJA-UHFFFAOYSA-N	0	0	192.001	0.670	10	30		ACEERN
C#CCC(=O)N(C)C[C@@H](C)CO	688691857	572944529	/nfs/dbraw/zinc/94/45/29/572944529.db2.gz	YRWYYBWDLYEJNY-MRVPVSSYSA-N	0	0	169.224	0.097	10	30		ACEERN
CCOC(=O)/C=C/C[C@H](O)[C@H]1CO1	308210996	572944570	/nfs/dbraw/zinc/94/45/70/572944570.db2.gz	LBFYWMXGZRJSKI-IQPYVPGXSA-N	0	0	186.207	0.256	10	30		ACEERN
C=CCOC[C@H](O)[C@@H]1COC(=O)O1	308207686	572944576	/nfs/dbraw/zinc/94/45/76/572944576.db2.gz	URESUQTWMKYVFW-BQBZGAKWSA-N	0	0	188.179	0.085	10	30		ACEERN
CC=NC(N)=S	256666928	572944637	/nfs/dbraw/zinc/94/46/37/572944637.db2.gz	NDIUNRFKKUBPRJ-UHFFFAOYSA-N	0	0	102.162	0.321	10	30		ACEERN
C=CC[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1OC	308211371	572944657	/nfs/dbraw/zinc/94/46/57/572944657.db2.gz	WSYPILLFXHOINT-BWZBUEFSSA-N	0	0	185.223	0.332	10	30		ACEERN
C=CC[C@@H](OC(=O)C=C)[C@@H](O)CO	308208214	572945701	/nfs/dbraw/zinc/94/57/01/572945701.db2.gz	JKNRUGHUBUTVQH-JGVFFNPUSA-N	0	0	186.207	0.014	10	30		ACEERN
C=CC[C@@H]1[C@H]([C@@H](C)O)C(=O)N1OC	308211372	572944750	/nfs/dbraw/zinc/94/47/50/572944750.db2.gz	WSYPILLFXHOINT-PRJMDXOYSA-N	0	0	185.223	0.332	10	30		ACEERN
N#CCCC[NH2+]C1(C(=O)[O-])CCC1	88049564	572944860	/nfs/dbraw/zinc/94/48/60/572944860.db2.gz	CIKNDHNVAOSHDH-UHFFFAOYSA-N	0	0	182.223	0.887	10	30		ACEERN
Cc1nc(CN(C)CC=NO)n(C)n1	714614768	572945708	/nfs/dbraw/zinc/94/57/08/572945708.db2.gz	DMHDUDKOVVHQPY-UHFFFAOYSA-N	0	0	197.242	0.015	10	30		ACEERN
C#CCCC(=O)OCC(=O)N(C)C	308207470	572945010	/nfs/dbraw/zinc/94/50/10/572945010.db2.gz	AIVHWCCBYFZAIT-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
C#C[C@H](C)N(C)CC(=O)N(C)CC	308207860	572945046	/nfs/dbraw/zinc/94/50/46/572945046.db2.gz	DLCRESBXDUXKML-VIFPVBQESA-N	0	0	182.267	0.418	10	30		ACEERN
CCN(CC)C(=O)N(C)CC=O	714615777	572949835	/nfs/dbraw/zinc/94/98/35/572949835.db2.gz	IHDCRWDHTRDASP-UHFFFAOYSA-N	0	0	172.228	0.579	10	30		ACEERN
C=CC[C@@H]1[C@@H]([C@H](C)O)C(=O)N1OC	308211374	572945106	/nfs/dbraw/zinc/94/51/06/572945106.db2.gz	WSYPILLFXHOINT-XLPZGREQSA-N	0	0	185.223	0.332	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C\[C@H](C)O	308171770	572945166	/nfs/dbraw/zinc/94/51/66/572945166.db2.gz	WCYDKJXIAMJMAR-XFPDIIEBSA-N	0	0	182.219	0.878	10	30		ACEERN
CC(=O)OC/C(C)=N/CCO	238141282	572945189	/nfs/dbraw/zinc/94/51/89/572945189.db2.gz	OCJPWJDBUGHCEE-SOFGYWHQSA-N	0	0	159.185	0.003	10	30		ACEERN
N#CCOC(=O)CCn1cccn1	308207825	572945218	/nfs/dbraw/zinc/94/52/18/572945218.db2.gz	DKFSMFGLKZWCIQ-UHFFFAOYSA-N	0	0	179.179	0.340	10	30		ACEERN
C=C[C@@H](O)C[C@@H](O)CCOC(C)=O	308210958	572945261	/nfs/dbraw/zinc/94/52/61/572945261.db2.gz	KYYAUXMFQGDVSC-BDAKNGLRSA-N	0	0	188.223	0.238	10	30		ACEERN
CCOC(=O)/C=C/C[C@H](O)[C@@H]1CO1	308210997	572945301	/nfs/dbraw/zinc/94/53/01/572945301.db2.gz	LBFYWMXGZRJSKI-VKTMEOEOSA-N	0	0	186.207	0.256	10	30		ACEERN
N#CCCCCNC(=O)C1([NH3+])CCC1	88051278	572945324	/nfs/dbraw/zinc/94/53/24/572945324.db2.gz	OVISDPQNWSVSIR-UHFFFAOYSA-N	0	0	195.266	0.678	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)CCOC(C)=O	308210959	572945338	/nfs/dbraw/zinc/94/53/38/572945338.db2.gz	KYYAUXMFQGDVSC-IUCAKERBSA-N	0	0	188.223	0.238	10	30		ACEERN
C=CCOC[C@H](O)[C@H]1COC(=O)O1	308207687	572945364	/nfs/dbraw/zinc/94/53/64/572945364.db2.gz	URESUQTWMKYVFW-NKWVEPMBSA-N	0	0	188.179	0.085	10	30		ACEERN
CCOC(=O)CCC[C@H](O)[C@@H]1CO1	308208239	572945694	/nfs/dbraw/zinc/94/56/94/572945694.db2.gz	JMCCTJRPOAQYBQ-YUMQZZPRSA-N	0	0	188.223	0.480	10	30		ACEERN
CN(CC=NO)Cc1ccncc1	714614847	572945696	/nfs/dbraw/zinc/94/56/96/572945696.db2.gz	DZWJTYWMUAMWLP-UHFFFAOYSA-N	0	0	179.223	0.973	10	30		ACEERN
C=CCNC(=O)N(CC=C)C(C)=O	238141772	572945959	/nfs/dbraw/zinc/94/59/59/572945959.db2.gz	RTYVCSKKAXKDSQ-UHFFFAOYSA-N	0	0	182.223	0.917	10	30		ACEERN
N#CCC[NH2+]C1(C(=O)[O-])CCC1	88049665	572945979	/nfs/dbraw/zinc/94/59/79/572945979.db2.gz	CEHJNMNBRFSHMN-UHFFFAOYSA-N	0	0	168.196	0.497	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cncn1C	235426280	572946029	/nfs/dbraw/zinc/94/60/29/572946029.db2.gz	DOCCIJMVMMJHPX-SSDOTTSWSA-N	0	0	192.222	0.404	10	30		ACEERN
CCOC(=O)CCC[C@H](O)[C@H]1CO1	308208238	572946125	/nfs/dbraw/zinc/94/61/25/572946125.db2.gz	JMCCTJRPOAQYBQ-JGVFFNPUSA-N	0	0	188.223	0.480	10	30		ACEERN
CC(=O)C(=CN)N(CC1CC1)C(C)=O	238141730	572946128	/nfs/dbraw/zinc/94/61/28/572946128.db2.gz	QYQBNKVLRRQWBP-BJMVGYQFSA-N	0	0	196.250	0.634	10	30		ACEERN
CCCC(=O)OCC1(C#N)COC1	308208463	572946179	/nfs/dbraw/zinc/94/61/79/572946179.db2.gz	DWLCMMUXDBGUTH-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
C=CCN(CC)CC(=O)N(C)OC	308212770	572946725	/nfs/dbraw/zinc/94/67/25/572946725.db2.gz	HJOTWHPQMXNRDL-UHFFFAOYSA-N	0	0	186.255	0.514	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C(C)(C)O	235426886	572946540	/nfs/dbraw/zinc/94/65/40/572946540.db2.gz	HTIPEQXAWNSGBB-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
C=CCCCCNC(=O)C(=O)OC	308208374	572946568	/nfs/dbraw/zinc/94/65/68/572946568.db2.gz	JOLDKQCXFGJHAD-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#CCCNC(=O)[C@@H]([NH3+])CC(F)F	308208219	572946895	/nfs/dbraw/zinc/94/68/95/572946895.db2.gz	JLDSUJCTCSVZSA-LURJTMIESA-N	0	0	190.193	0.108	10	30		ACEERN
CCN(C)N=Cc1cnc(N)nc1	308208406	572946615	/nfs/dbraw/zinc/94/66/15/572946615.db2.gz	DSXLKRLULFKXSS-UHFFFAOYSA-N	0	0	179.227	0.344	10	30		ACEERN
C[N@H+](CC=NO)[C@H]1CCCC[C@H]1O	714615402	572946711	/nfs/dbraw/zinc/94/67/11/572946711.db2.gz	HGSKARIVIOIAJI-DTWKUNHWSA-N	0	0	186.255	0.682	10	30		ACEERN
C[C@@H](C/C(N)=N/O)NCc1ccon1	88053689	572946734	/nfs/dbraw/zinc/94/67/34/572946734.db2.gz	AFNPNWBUCHXUOB-LURJTMIESA-N	0	0	198.226	0.289	10	30		ACEERN
C[N@H+](CC=NO)[C@@H]1CCCC[C@H]1O	714615405	572946884	/nfs/dbraw/zinc/94/68/84/572946884.db2.gz	HGSKARIVIOIAJI-RKDXNWHRSA-N	0	0	186.255	0.682	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cn(C)nn1	235427586	572946774	/nfs/dbraw/zinc/94/67/74/572946774.db2.gz	XAMBHGRCKLJJMW-SSDOTTSWSA-N	0	0	179.227	0.159	10	30		ACEERN
N#Cc1cccnc1[C@@H]1COCCN1	76136763	572946848	/nfs/dbraw/zinc/94/68/48/572946848.db2.gz	IVNOMYYZGMFQOK-VIFPVBQESA-N	0	0	189.218	0.614	10	30		ACEERN
CCOC(=O)CCC[C@@H](O)[C@H]1CO1	308208237	572947260	/nfs/dbraw/zinc/94/72/60/572947260.db2.gz	JMCCTJRPOAQYBQ-HTQZYQBOSA-N	0	0	188.223	0.480	10	30		ACEERN
N/C(CCCNCc1ccon1)=N/O	88053730	572947462	/nfs/dbraw/zinc/94/74/62/572947462.db2.gz	UKISSLORMOQAHR-UHFFFAOYSA-N	0	0	198.226	0.291	10	30		ACEERN
CCN(CC#N)Cc1cnc(N)o1	308208858	572947626	/nfs/dbraw/zinc/94/76/26/572947626.db2.gz	FDYYEFHMFUAGCZ-UHFFFAOYSA-N	0	0	180.211	0.602	10	30		ACEERN
C#CC[C@@H](C)NC(=O)CCS	235427414	572947656	/nfs/dbraw/zinc/94/76/56/572947656.db2.gz	WMSHRQAEKOZTQO-SSDOTTSWSA-N	0	0	171.265	0.834	10	30		ACEERN
CC(=O)N(CCCC=O)C(C)=O	238142154	572947673	/nfs/dbraw/zinc/94/76/73/572947673.db2.gz	JZVRHGDRNKARHG-UHFFFAOYSA-N	0	0	171.196	0.361	10	30		ACEERN
CC[C@H]1C[C@H]1NC(=O)NCCC#N	308215326	572948511	/nfs/dbraw/zinc/94/85/11/572948511.db2.gz	JBILBPDUUOITDY-JGVFFNPUSA-N	0	0	181.239	0.998	10	30		ACEERN
CC(C)/C=C\[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CO	308213738	572948231	/nfs/dbraw/zinc/94/82/31/572948231.db2.gz	YAOYDDPTLQTHRT-ACKRRFSVSA-N	0	0	184.235	0.726	10	30		ACEERN
C[C@H](C/C(N)=N/O)NCc1ccon1	88053692	572948466	/nfs/dbraw/zinc/94/84/66/572948466.db2.gz	AFNPNWBUCHXUOB-ZCFIWIBFSA-N	0	0	198.226	0.289	10	30		ACEERN
CC(C)/C=C\[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO	308213740	572948505	/nfs/dbraw/zinc/94/85/05/572948505.db2.gz	YAOYDDPTLQTHRT-RMZCAGADSA-N	0	0	184.235	0.726	10	30		ACEERN
C[C@H](CNCc1ccon1)/C(N)=N/O	88053716	572948748	/nfs/dbraw/zinc/94/87/48/572948748.db2.gz	QNWOGJKJHMFKLL-ZCFIWIBFSA-N	0	0	198.226	0.147	10	30		ACEERN
CC[C@H](NCc1ccon1)/C(N)=N/O	88053720	572949193	/nfs/dbraw/zinc/94/91/93/572949193.db2.gz	ZJWKKIABUAXEJF-ZETCQYMHSA-N	0	0	198.226	0.289	10	30		ACEERN
CC(C)CS(=O)(=O)CCC#N	58256981	572949138	/nfs/dbraw/zinc/94/91/38/572949138.db2.gz	PGNUZYVYXUECEE-UHFFFAOYSA-N	0	0	175.253	0.971	10	30		ACEERN
N#Cc1cccnc1[C@H]1COCCN1	76136764	572949223	/nfs/dbraw/zinc/94/92/23/572949223.db2.gz	IVNOMYYZGMFQOK-SECBINFHSA-N	0	0	189.218	0.614	10	30		ACEERN
C#CC(=O)N[C@H](C)C(=O)OC(C)C	308220795	572949913	/nfs/dbraw/zinc/94/99/13/572949913.db2.gz	CBSRKJYJOVRGBJ-SSDOTTSWSA-N	0	0	183.207	0.076	10	30		ACEERN
CC(C)/C=C/[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO	308213739	572949419	/nfs/dbraw/zinc/94/94/19/572949419.db2.gz	YAOYDDPTLQTHRT-GXFJTLABSA-N	0	0	184.235	0.726	10	30		ACEERN
COCC(COC)OCC[C@H]1CO1	308215188	572949445	/nfs/dbraw/zinc/94/94/45/572949445.db2.gz	ZETRLDGOLFFOPZ-QMMMGPOBSA-N	0	0	190.239	0.453	10	30		ACEERN
COCC(COC)OCC[C@@H]1CO1	308215187	572949915	/nfs/dbraw/zinc/94/99/15/572949915.db2.gz	ZETRLDGOLFFOPZ-MRVPVSSYSA-N	0	0	190.239	0.453	10	30		ACEERN
N#C[C@@H](N)CSC[C@@H]1CCCO1	236286376	572950199	/nfs/dbraw/zinc/95/01/99/572950199.db2.gz	SHDXULYOQCMQMN-SFYZADRCSA-N	0	0	186.280	0.749	10	30		ACEERN
C=C(CCO)CCOC(C)=O	238143093	572950531	/nfs/dbraw/zinc/95/05/31/572950531.db2.gz	KSQFKXKDBBNCRZ-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
N#C[C@@H](N)CSC[C@H]1CCCO1	236286625	572950648	/nfs/dbraw/zinc/95/06/48/572950648.db2.gz	SHDXULYOQCMQMN-HTQZYQBOSA-N	0	0	186.280	0.749	10	30		ACEERN
C[C@@](C#N)(NN)c1ccccc1	58517852	572951880	/nfs/dbraw/zinc/95/18/80/572951880.db2.gz	IENMCOXPHUNUPJ-VIFPVBQESA-N	0	0	161.208	0.889	10	30		ACEERN
C=CC[C@H](O)C#CCCOC(C)=O	238142997	572951344	/nfs/dbraw/zinc/95/13/44/572951344.db2.gz	HUOJLFZUHBQDCB-JTQLQIEISA-N	0	0	182.219	0.880	10	30		ACEERN
C=CC[C@@H](O)C#CCCOC(C)=O	238143023	572951596	/nfs/dbraw/zinc/95/15/96/572951596.db2.gz	HUOJLFZUHBQDCB-SNVBAGLBSA-N	0	0	182.219	0.880	10	30		ACEERN
CC(C)COC(=O)C[N+](=O)[O-]	238144339	572951835	/nfs/dbraw/zinc/95/18/35/572951835.db2.gz	VJYCXNWQBCOENR-UHFFFAOYSA-N	0	0	161.157	0.462	10	30		ACEERN
CC(=O)N(O)CCCCCO	238143854	572952238	/nfs/dbraw/zinc/95/22/38/572952238.db2.gz	KBHLXAXIJMWJJF-UHFFFAOYSA-N	0	0	161.201	0.387	10	30		ACEERN
CCCOC[C@@](C)(O)CC=O	86521153	572952242	/nfs/dbraw/zinc/95/22/42/572952242.db2.gz	OBLVEJZETXDPIV-QMMMGPOBSA-N	0	0	160.213	0.753	10	30		ACEERN
C[C@@](C#N)(Cc1ccccc1)NN	58518813	572952305	/nfs/dbraw/zinc/95/23/05/572952305.db2.gz	HBNAQZKHNYIJBR-JTQLQIEISA-N	0	0	175.235	0.975	10	30		ACEERN
C[C@](C#N)(Cc1ccco1)NN	58518034	572952412	/nfs/dbraw/zinc/95/24/12/572952412.db2.gz	LIQBKHUSUDJLKE-MRVPVSSYSA-N	0	0	165.196	0.568	10	30		ACEERN
C[NH2+][C@@H](C(=O)[O-])c1ncccc1C#N	76171926	572952428	/nfs/dbraw/zinc/95/24/28/572952428.db2.gz	HBHXLJZQIMEUJJ-MRVPVSSYSA-N	0	0	191.190	0.298	10	30		ACEERN
CCCOC[C@](C)(O)CC=O	86521151	572952461	/nfs/dbraw/zinc/95/24/61/572952461.db2.gz	OBLVEJZETXDPIV-MRVPVSSYSA-N	0	0	160.213	0.753	10	30		ACEERN
C[C@@](C#N)(NN)c1cccs1	58518198	572952536	/nfs/dbraw/zinc/95/25/36/572952536.db2.gz	GCBKPXADQLQASV-ZETCQYMHSA-N	0	0	167.237	0.950	10	30		ACEERN
CC(C)N(CC#N)S(C)(=O)=O	58518958	572952907	/nfs/dbraw/zinc/95/29/07/572952907.db2.gz	TXJMVVUJNOIUBF-UHFFFAOYSA-N	0	0	176.241	0.180	10	30		ACEERN
C[C@@](C#N)(Cc1ccccn1)NN	58518947	572952914	/nfs/dbraw/zinc/95/29/14/572952914.db2.gz	YWUWJPYPGOUGEO-VIFPVBQESA-N	0	0	176.223	0.370	10	30		ACEERN
C[C@@](C#N)(Cc1ccco1)NN	58518038	572953143	/nfs/dbraw/zinc/95/31/43/572953143.db2.gz	LIQBKHUSUDJLKE-QMMMGPOBSA-N	0	0	165.196	0.568	10	30		ACEERN
C[C@](C#N)(Cc1ccccn1)NN	58518946	572953259	/nfs/dbraw/zinc/95/32/59/572953259.db2.gz	YWUWJPYPGOUGEO-SECBINFHSA-N	0	0	176.223	0.370	10	30		ACEERN
C[NH2+][C@H](C(=O)[O-])c1ncccc1C#N	76171924	572953277	/nfs/dbraw/zinc/95/32/77/572953277.db2.gz	HBHXLJZQIMEUJJ-QMMMGPOBSA-N	0	0	191.190	0.298	10	30		ACEERN
CC(C)OCCCNCC#N	58517728	572953343	/nfs/dbraw/zinc/95/33/43/572953343.db2.gz	CZBYTPNWFJDILA-UHFFFAOYSA-N	0	0	156.229	0.915	10	30		ACEERN
C[C@](C#N)(NN)c1ccccc1	58517850	572953487	/nfs/dbraw/zinc/95/34/87/572953487.db2.gz	IENMCOXPHUNUPJ-SECBINFHSA-N	0	0	161.208	0.889	10	30		ACEERN
C[C@](C#N)(Cc1cccnc1)NN	58518948	572953507	/nfs/dbraw/zinc/95/35/07/572953507.db2.gz	DTDGBIIGKWYACQ-SECBINFHSA-N	0	0	176.223	0.370	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(C)C	238147532	572953659	/nfs/dbraw/zinc/95/36/59/572953659.db2.gz	CJMRKPJSBSBNJM-ZETCQYMHSA-N	0	0	158.197	0.733	10	30		ACEERN
CCCNC(COCC)=[NH+]N	58564881	572953715	/nfs/dbraw/zinc/95/37/15/572953715.db2.gz	HRCMGUSUCYCJDE-UHFFFAOYSA-N	0	0	159.233	0.295	10	30		ACEERN
C=C[C@@]1(C)C(=O)CC[C@@H]1O	208174594	572953741	/nfs/dbraw/zinc/95/37/41/572953741.db2.gz	NYBCVEMEDSPSBW-POYBYMJQSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(C)[C@H](C#N)N(C)S(C)(=O)=O	58521297	572953755	/nfs/dbraw/zinc/95/37/55/572953755.db2.gz	YIQZIXJVJNVCBQ-ZETCQYMHSA-N	0	0	190.268	0.426	10	30		ACEERN
COc1ccccc1[C@@](C)(C#N)NN	58521496	572953782	/nfs/dbraw/zinc/95/37/82/572953782.db2.gz	OJFAYIZSHXUYBT-SNVBAGLBSA-N	0	0	191.234	0.897	10	30		ACEERN
C=C[C@H]1NC(=O)O[C@H]1CCOC(C)=O	238148300	572953919	/nfs/dbraw/zinc/95/39/19/572953919.db2.gz	OJDCXMGNIRBMAX-SFYZADRCSA-N	0	0	199.206	0.603	10	30		ACEERN
CNC(=[NH+]N)[C@@H]1Cc2ccccc2O1	58564499	572953971	/nfs/dbraw/zinc/95/39/71/572953971.db2.gz	XCSSUYCJSCTKCH-VIFPVBQESA-N	0	0	191.234	0.482	10	30		ACEERN
CC(=O)OC[C@@H](CC=O)C(C)=O	238151502	572953983	/nfs/dbraw/zinc/95/39/83/572953983.db2.gz	QSWLVMQUGSNUDH-MRVPVSSYSA-N	0	0	172.180	0.344	10	30		ACEERN
N/[NH+]=C(/N)COc1ccccc1	58566102	572954193	/nfs/dbraw/zinc/95/41/93/572954193.db2.gz	KASABYNDJJXXPV-UHFFFAOYSA-N	0	0	165.196	0.296	10	30		ACEERN
CCOCC(NC1CC1)=[NH+]N	58565226	572954287	/nfs/dbraw/zinc/95/42/87/572954287.db2.gz	XUKPYBVTWBLJCZ-UHFFFAOYSA-N	0	0	157.217	0.047	10	30		ACEERN
C=C[C@]1(C)C(=O)CC[C@@H]1O	208174560	572954350	/nfs/dbraw/zinc/95/43/50/572954350.db2.gz	NYBCVEMEDSPSBW-XPUUQOCRSA-N	0	0	140.182	0.903	10	30		ACEERN
N#CC[C@@H](N)c1cccn1CC(=O)[O-]	713794891	572954365	/nfs/dbraw/zinc/95/43/65/572954365.db2.gz	IADFIXBLYBFUFP-SSDOTTSWSA-N	0	0	193.206	0.486	10	30		ACEERN
CN(C)c1ccc([C@@H](C#N)NN)cc1	58521286	572954509	/nfs/dbraw/zinc/95/45/09/572954509.db2.gz	BKLOYDBFEIXLCY-SNVBAGLBSA-N	0	0	190.250	0.781	10	30		ACEERN
CCOCC(NC(C)C)=[NH+]N	58565066	572954613	/nfs/dbraw/zinc/95/46/13/572954613.db2.gz	MHUIAUJQRKEEPY-UHFFFAOYSA-N	0	0	159.233	0.293	10	30		ACEERN
C#CCOC[C@@H](O)COCC(C)C	238152978	572955375	/nfs/dbraw/zinc/95/53/75/572955375.db2.gz	HGLSTWUMPXVBAJ-SNVBAGLBSA-N	0	0	186.251	0.670	10	30		ACEERN
CCCNC(=[NH+]N)[C@H]1CCOC1	58564926	572954644	/nfs/dbraw/zinc/95/46/44/572954644.db2.gz	IRJAIPFBWBVWMK-ZETCQYMHSA-N	0	0	171.244	0.295	10	30		ACEERN
CN(C)c1ccc([C@H](C#N)NN)cc1	58521287	572954654	/nfs/dbraw/zinc/95/46/54/572954654.db2.gz	BKLOYDBFEIXLCY-JTQLQIEISA-N	0	0	190.250	0.781	10	30		ACEERN
C=C[C@@H](O)C(=O)OCC(C)C	238148254	572954692	/nfs/dbraw/zinc/95/46/92/572954692.db2.gz	CJMRKPJSBSBNJM-SSDOTTSWSA-N	0	0	158.197	0.733	10	30		ACEERN
CNC(COc1ccccc1)=[NH+]N	58564409	572954770	/nfs/dbraw/zinc/95/47/70/572954770.db2.gz	RLRSBLRBIQIXNN-UHFFFAOYSA-N	0	0	179.223	0.557	10	30		ACEERN
COCC(NC1CCCCC1)=[NH+]N	58565739	572954811	/nfs/dbraw/zinc/95/48/11/572954811.db2.gz	APJCYKGNCYRLFE-UHFFFAOYSA-N	0	0	185.271	0.827	10	30		ACEERN
CNC(=[NH+]N)[C@H]1Cc2ccccc2O1	58564502	572954823	/nfs/dbraw/zinc/95/48/23/572954823.db2.gz	XCSSUYCJSCTKCH-SECBINFHSA-N	0	0	191.234	0.482	10	30		ACEERN
N#CC[C@H](N)c1cccn1CC(=O)[O-]	713794893	572954833	/nfs/dbraw/zinc/95/48/33/572954833.db2.gz	IADFIXBLYBFUFP-ZETCQYMHSA-N	0	0	193.206	0.486	10	30		ACEERN
C=CCOC(=O)[C@@H](CC(C)C)NC=O	238148048	572954856	/nfs/dbraw/zinc/95/48/56/572954856.db2.gz	ZXARQGVFYRDYJR-SECBINFHSA-N	0	0	199.250	0.876	10	30		ACEERN
CCCNC(=[NH+]N)[C@@H]1CCOC1	58564924	572954953	/nfs/dbraw/zinc/95/49/53/572954953.db2.gz	IRJAIPFBWBVWMK-SSDOTTSWSA-N	0	0	171.244	0.295	10	30		ACEERN
C=C[C@@H]1NC(=O)O[C@H]1CCOC(C)=O	238148326	572955038	/nfs/dbraw/zinc/95/50/38/572955038.db2.gz	OJDCXMGNIRBMAX-YUMQZZPRSA-N	0	0	199.206	0.603	10	30		ACEERN
C=C[C@@]1(C)C(=O)CC[C@H]1O	208174521	572955085	/nfs/dbraw/zinc/95/50/85/572955085.db2.gz	NYBCVEMEDSPSBW-HTRCEHHLSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CCOC[C@H](O)COCC(C)C	238152286	572955397	/nfs/dbraw/zinc/95/53/97/572955397.db2.gz	HGLSTWUMPXVBAJ-JTQLQIEISA-N	0	0	186.251	0.670	10	30		ACEERN
C=CCC[C@H](O)COC(C)=O	238153793	572955520	/nfs/dbraw/zinc/95/55/20/572955520.db2.gz	WYQIHLDLFDBEFC-QMMMGPOBSA-N	0	0	158.197	0.877	10	30		ACEERN
CC(C)N[C@H](C#N)[C@@H](C#N)NC(C)C	238152730	572955515	/nfs/dbraw/zinc/95/55/15/572955515.db2.gz	JEKMGXRFBAFWSE-NXEZZACHSA-N	0	0	194.282	0.767	10	30		ACEERN
C=C[C@](C)(CO)[C@H](C)O	222032516	572965747	/nfs/dbraw/zinc/96/57/47/572965747.db2.gz	VUOUMNILESDHFL-NKWVEPMBSA-N	0	0	130.187	0.552	10	30		ACEERN
C=C[C@@H]1NC(=O)O[C@@H]1CCOC(C)=O	238149169	572955816	/nfs/dbraw/zinc/95/58/16/572955816.db2.gz	OJDCXMGNIRBMAX-JGVFFNPUSA-N	0	0	199.206	0.603	10	30		ACEERN
CC(=O)OCOCC(C)(C)C=O	238151064	572956075	/nfs/dbraw/zinc/95/60/75/572956075.db2.gz	FDTZMRFACQJGFD-UHFFFAOYSA-N	0	0	174.196	0.749	10	30		ACEERN
CC(C)(C)COC(=O)[C@H](N)CS	238152725	572956310	/nfs/dbraw/zinc/95/63/10/572956310.db2.gz	VROPDGKCGXCLKI-ZCFIWIBFSA-N	0	0	191.296	0.833	10	30		ACEERN
C=C[C@H]1NC(=O)O[C@@H]1CCOC(C)=O	238149144	572956333	/nfs/dbraw/zinc/95/63/33/572956333.db2.gz	OJDCXMGNIRBMAX-HTQZYQBOSA-N	0	0	199.206	0.603	10	30		ACEERN
CC(C)(C)COC(=O)[C@@H](N)CS	238152670	572956439	/nfs/dbraw/zinc/95/64/39/572956439.db2.gz	VROPDGKCGXCLKI-LURJTMIESA-N	0	0	191.296	0.833	10	30		ACEERN
C=CCOC(C)(C)[C@H](O)C(C)=O	238154946	572957432	/nfs/dbraw/zinc/95/74/32/572957432.db2.gz	HBOAEXSGHIBGIZ-MRVPVSSYSA-N	0	0	172.224	0.918	10	30		ACEERN
CC(C)OCCC[C@H](O)C=O	689601995	572957570	/nfs/dbraw/zinc/95/75/70/572957570.db2.gz	VMPTYWXWIWGSIE-QMMMGPOBSA-N	0	0	160.213	0.751	10	30		ACEERN
C=CC#CCCC(=O)C[C@H](O)C(C)=O	238155371	572957695	/nfs/dbraw/zinc/95/76/95/572957695.db2.gz	KEBQKDFGIMBICT-NSHDSACASA-N	0	0	194.230	0.865	10	30		ACEERN
C#Cc1ccc(=O)oc1CCO	208311558	572957708	/nfs/dbraw/zinc/95/77/08/572957708.db2.gz	MYGCBWXDUFZZCK-UHFFFAOYSA-N	0	0	164.160	0.156	10	30		ACEERN
CC(C)OCCC[C@@H](O)C=O	689601983	572957934	/nfs/dbraw/zinc/95/79/34/572957934.db2.gz	VMPTYWXWIWGSIE-MRVPVSSYSA-N	0	0	160.213	0.751	10	30		ACEERN
C=CCC[C@@H](O)COC(C)=O	238164256	572958541	/nfs/dbraw/zinc/95/85/41/572958541.db2.gz	WYQIHLDLFDBEFC-MRVPVSSYSA-N	0	0	158.197	0.877	10	30		ACEERN
C#CCO[C@H](C(C)=O)C(C)(C)O	238158850	572958655	/nfs/dbraw/zinc/95/86/55/572958655.db2.gz	GLMUENDQMYTSBG-MRVPVSSYSA-N	0	0	170.208	0.365	10	30		ACEERN
CC(C)(O)C#CCOCCCO	238168043	572958886	/nfs/dbraw/zinc/95/88/86/572958886.db2.gz	RSSSAAUANBANJY-UHFFFAOYSA-N	0	0	172.224	0.160	10	30		ACEERN
Cn1cccc1[C@]1(C#N)C[C@@H]1CO	208384771	572958894	/nfs/dbraw/zinc/95/88/94/572958894.db2.gz	OCSTVHVQUDSIRN-SCZZXKLOSA-N	0	0	176.219	0.799	10	30		ACEERN
C=C[C@H]([NH3+])c1cccn1CC(=O)[O-]	713797849	572958956	/nfs/dbraw/zinc/95/89/56/572958956.db2.gz	VQYNEVYCKXRVRR-ZETCQYMHSA-N	0	0	180.207	0.759	10	30		ACEERN
CC(=O)OC[C@H]1O[C@H]1CCC=O	238168132	572959074	/nfs/dbraw/zinc/95/90/74/572959074.db2.gz	IYDSPULCRQDBPN-JGVFFNPUSA-N	0	0	172.180	0.296	10	30		ACEERN
CC(=O)OC[C@H]1O[C@]1(C)CCC=O	238168206	572959288	/nfs/dbraw/zinc/95/92/88/572959288.db2.gz	PPGBVXXVSBPQLA-RKDXNWHRSA-N	0	0	186.207	0.686	10	30		ACEERN
CC(C)[C@@H]1NC(=O)[C@@H]1CCC=O	238166269	572959296	/nfs/dbraw/zinc/95/92/96/572959296.db2.gz	XQTVAYITNCVDOB-SFYZADRCSA-N	0	0	169.224	0.736	10	30		ACEERN
CC(=O)OC[C@H]1O[C@@]1(C)CCCO	238168003	572959688	/nfs/dbraw/zinc/95/96/88/572959688.db2.gz	RMOCXOVIBULAAE-BDAKNGLRSA-N	0	0	188.223	0.480	10	30		ACEERN
Cn1cccc1[C@@]1(C#N)C[C@H]1CO	208384847	572959783	/nfs/dbraw/zinc/95/97/83/572959783.db2.gz	OCSTVHVQUDSIRN-WCBMZHEXSA-N	0	0	176.219	0.799	10	30		ACEERN
Cn1cccc1[C@]1(C#N)C[C@H]1CO	208384807	572959801	/nfs/dbraw/zinc/95/98/01/572959801.db2.gz	OCSTVHVQUDSIRN-WPRPVWTQSA-N	0	0	176.219	0.799	10	30		ACEERN
Cc1c(CNCCC#N)cnn1C	86551898	572959915	/nfs/dbraw/zinc/95/99/15/572959915.db2.gz	BAJPCWUNRQTCPJ-UHFFFAOYSA-N	0	0	178.239	0.732	10	30		ACEERN
C[N@H+](CCC#N)CC(C)(C)C(=O)[O-]	86594591	572960021	/nfs/dbraw/zinc/96/00/21/572960021.db2.gz	VLQCOLHVJXJNNL-UHFFFAOYSA-N	0	0	184.239	0.943	10	30		ACEERN
N#C[C@@H](N)CCSc1ncc[nH]1	236290866	572960059	/nfs/dbraw/zinc/96/00/59/572960059.db2.gz	HIWWUPKOHVHJIL-LURJTMIESA-N	0	0	182.252	0.743	10	30		ACEERN
C=C[C@@H]([NH3+])c1cccn1CC(=O)[O-]	713797846	572960369	/nfs/dbraw/zinc/96/03/69/572960369.db2.gz	VQYNEVYCKXRVRR-SSDOTTSWSA-N	0	0	180.207	0.759	10	30		ACEERN
CC(=O)OC[C@H]1O[C@]1(C)CCCO	238168233	572960378	/nfs/dbraw/zinc/96/03/78/572960378.db2.gz	RMOCXOVIBULAAE-RKDXNWHRSA-N	0	0	188.223	0.480	10	30		ACEERN
C[C@@H]1CCC/C1=N\NC(N)=S	59043688	572963812	/nfs/dbraw/zinc/96/38/12/572963812.db2.gz	CJVSUKFHZGOUIW-YIRYLMMWSA-N	0	0	171.269	0.996	10	30		ACEERN
CC1(C)OC(C)(C)C(=CN)C1=O	238168508	572960776	/nfs/dbraw/zinc/96/07/76/572960776.db2.gz	DXSFDMXKQKRQMR-AATRIKPKSA-N	0	0	169.224	0.986	10	30		ACEERN
C=C[C@@H]1O[C@H]1C[C@H](C)O	208380168	572960785	/nfs/dbraw/zinc/96/07/85/572960785.db2.gz	QXDUUEGXOQKLHY-ACZMJKKPSA-N	0	0	128.171	0.711	10	30		ACEERN
CC(C)[C@@H]1NC(=O)[C@H]1CCC=O	238166681	572960942	/nfs/dbraw/zinc/96/09/42/572960942.db2.gz	XQTVAYITNCVDOB-YUMQZZPRSA-N	0	0	169.224	0.736	10	30		ACEERN
CC[C@H]([NH3+])CS(=O)(=O)[C@@H](C)C#N	88075061	572961427	/nfs/dbraw/zinc/96/14/27/572961427.db2.gz	XQAGAMRZTPSINR-BQBZGAKWSA-N	0	0	190.268	0.051	10	30		ACEERN
CC[C@H]([NH3+])CS(=O)(=O)[C@H](C)C#N	88075066	572961476	/nfs/dbraw/zinc/96/14/76/572961476.db2.gz	XQAGAMRZTPSINR-RQJHMYQMSA-N	0	0	190.268	0.051	10	30		ACEERN
CC[C@@H]([NH3+])CS(=O)(=O)[C@H](C)C#N	88075069	572961534	/nfs/dbraw/zinc/96/15/34/572961534.db2.gz	XQAGAMRZTPSINR-RNFRBKRXSA-N	0	0	190.268	0.051	10	30		ACEERN
C#C[C@@H]1C[C@@]1(C)C(=O)OC	196721753	572961540	/nfs/dbraw/zinc/96/15/40/572961540.db2.gz	JXRBOYLLNATMAM-HTRCEHHLSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@H]1C[C@@]1(C)C(=O)OC	196721742	572961624	/nfs/dbraw/zinc/96/16/24/572961624.db2.gz	JXRBOYLLNATMAM-POYBYMJQSA-N	0	0	138.166	0.819	10	30		ACEERN
CC[C@@H]([NH3+])CS(=O)(=O)[C@@H](C)C#N	88075064	572961645	/nfs/dbraw/zinc/96/16/45/572961645.db2.gz	XQAGAMRZTPSINR-NKWVEPMBSA-N	0	0	190.268	0.051	10	30		ACEERN
CC(C)(C=O)CC(=O)C(C)(C)O	238169783	572961900	/nfs/dbraw/zinc/96/19/00/572961900.db2.gz	FRNVHKOQAABVTI-UHFFFAOYSA-N	0	0	172.224	0.942	10	30		ACEERN
CC1=CC(=O)C=C(N(C)C)C1=O	196738923	572962104	/nfs/dbraw/zinc/96/21/04/572962104.db2.gz	VXRKTJIWBOLYJD-UHFFFAOYSA-N	0	0	165.192	0.530	10	30		ACEERN
CC1=CC(=O)C(N(C)C)=CC1=O	196738907	572962293	/nfs/dbraw/zinc/96/22/93/572962293.db2.gz	AAVNVUPBJVQBOU-UHFFFAOYSA-N	0	0	165.192	0.530	10	30		ACEERN
CC(C)(CSC(N)=[NH+]N)C(=O)[O-]	86598486	572962323	/nfs/dbraw/zinc/96/23/23/572962323.db2.gz	BVNRTVGMGXUZAO-UHFFFAOYSA-N	0	0	191.256	0.019	10	30		ACEERN
Cc1ccnc(SC[C@H](N)C#N)n1	51332225	572962401	/nfs/dbraw/zinc/96/24/01/572962401.db2.gz	UFJAYJCBJXERFV-SSDOTTSWSA-N	0	0	194.263	0.728	10	30		ACEERN
O=C1C[C@H]2C=CC(=O)[C@H]2C1	196739519	572962560	/nfs/dbraw/zinc/96/25/60/572962560.db2.gz	RONCPKUWPILSPV-VDTYLAMSSA-N	0	0	136.150	0.721	10	30		ACEERN
C#Cc1cc(C)c(C)[nH]c1=O	208401403	572962603	/nfs/dbraw/zinc/96/26/03/572962603.db2.gz	OSTJYDGMDLCDJQ-UHFFFAOYSA-N	0	0	147.177	0.973	10	30		ACEERN
O=C1C[C@H]2C=CC(=O)[C@@H]2C1	196739496	572962736	/nfs/dbraw/zinc/96/27/36/572962736.db2.gz	RONCPKUWPILSPV-IYSWYEEDSA-N	0	0	136.150	0.721	10	30		ACEERN
CNC1=CC(=O)C=C(C)C1=O	196738940	572962858	/nfs/dbraw/zinc/96/28/58/572962858.db2.gz	LMVHCHFZWBNWIR-UHFFFAOYSA-N	0	0	151.165	0.188	10	30		ACEERN
Cc1ccnc(SC/C(N)=N/O)n1	51331645	572962866	/nfs/dbraw/zinc/96/28/66/572962866.db2.gz	WPBBMUAOBUMDIJ-UHFFFAOYSA-N	0	0	198.251	0.624	10	30		ACEERN
O=C1C[C@@H]2C(=O)C=C[C@H]2C1	196739508	572962943	/nfs/dbraw/zinc/96/29/43/572962943.db2.gz	RONCPKUWPILSPV-FSPLSTOPSA-N	0	0	136.150	0.721	10	30		ACEERN
O=C1C[C@@H]2C=CC(=O)[C@@H]2C1	196739482	572963123	/nfs/dbraw/zinc/96/31/23/572963123.db2.gz	RONCPKUWPILSPV-CAHLUQPWSA-N	0	0	136.150	0.721	10	30		ACEERN
C=C[C@@]([NH3+])(C(=O)[O-])c1cccc(N)c1	713800110	572963831	/nfs/dbraw/zinc/96/38/31/572963831.db2.gz	NHURNFUMHHUHQG-JTQLQIEISA-N	0	0	192.218	0.693	10	30		ACEERN
Cc1c(/C=N/n2cnnc2)cnn1C	58866584	572963359	/nfs/dbraw/zinc/96/33/59/572963359.db2.gz	PSGIVNFKSLHRFP-UUILKARUSA-N	0	0	190.210	0.202	10	30		ACEERN
C=CC(=O)COCCOC	234645256	572963369	/nfs/dbraw/zinc/96/33/69/572963369.db2.gz	JKYJINMJUOCKGD-UHFFFAOYSA-N	0	0	144.170	0.405	10	30		ACEERN
CC[C@@H](CC#N)N1CCO[C@H](CO)C1	88092306	572963580	/nfs/dbraw/zinc/96/35/80/572963580.db2.gz	XHFHFVXOZTTWMP-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
C=CCC(=O)N1C[C@H](CO)OC[C@H]1C	88093551	572963646	/nfs/dbraw/zinc/96/36/46/572963646.db2.gz	PTOKIMAJKJNCSL-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C[C@H]1CCC/C1=N\NC(N)=S	59043690	572963992	/nfs/dbraw/zinc/96/39/92/572963992.db2.gz	CJVSUKFHZGOUIW-XRNQXKHXSA-N	0	0	171.269	0.996	10	30		ACEERN
CC(C)(C)C(=O)N(CC#N)CC#N	59014335	572964233	/nfs/dbraw/zinc/96/42/33/572964233.db2.gz	WTONOYLKBZUBAF-UHFFFAOYSA-N	0	0	179.223	0.908	10	30		ACEERN
C=CCC(=O)N1C[C@@H](CO)OC[C@H]1C	88093549	572964261	/nfs/dbraw/zinc/96/42/61/572964261.db2.gz	PTOKIMAJKJNCSL-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@]([NH3+])(C(=O)[O-])c1cccc(N)c1	713800112	572964326	/nfs/dbraw/zinc/96/43/26/572964326.db2.gz	NHURNFUMHHUHQG-SNVBAGLBSA-N	0	0	192.218	0.693	10	30		ACEERN
C=CCC(=O)N1C[C@@H](CO)OC[C@@H]1C	88093550	572964396	/nfs/dbraw/zinc/96/43/96/572964396.db2.gz	PTOKIMAJKJNCSL-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCC(=O)N1C[C@H](CO)OC[C@@H]1C	88093552	572964508	/nfs/dbraw/zinc/96/45/08/572964508.db2.gz	PTOKIMAJKJNCSL-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@@](C)(CO)[C@@H](C)O	222032685	572965688	/nfs/dbraw/zinc/96/56/88/572965688.db2.gz	VUOUMNILESDHFL-RQJHMYQMSA-N	0	0	130.187	0.552	10	30		ACEERN
C[C@H]1CO[C@H](CO)CN1C[C@@H](C)C#N	88092319	572964977	/nfs/dbraw/zinc/96/49/77/572964977.db2.gz	QBVFQRHXYTZHTJ-GUBZILKMSA-N	0	0	198.266	0.228	10	30		ACEERN
CCO[C@@H](CC=O)[C@@H](C)C=O	59069566	572964915	/nfs/dbraw/zinc/96/49/15/572964915.db2.gz	UOAJYFHXBBYXSO-YUMQZZPRSA-N	0	0	158.197	0.816	10	30		ACEERN
CC[C@H](CC#N)N1CCO[C@H](CO)C1	88092307	572965018	/nfs/dbraw/zinc/96/50/18/572965018.db2.gz	XHFHFVXOZTTWMP-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@@H](CC#N)N1C[C@@H](CO)OC[C@@H]1C	88092311	572965172	/nfs/dbraw/zinc/96/51/72/572965172.db2.gz	YGLOFVBTZOXWTI-GUBZILKMSA-N	0	0	198.266	0.370	10	30		ACEERN
CCN(CC(N)=O)[C@@H](C)CC#N	231820232	572965444	/nfs/dbraw/zinc/96/54/44/572965444.db2.gz	OROINYAZNPBHMM-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
CN(C)/N=C/c1c(O)cc(O)cc1O	59147007	572965544	/nfs/dbraw/zinc/96/55/44/572965544.db2.gz	BBRWBHQDLVLRTC-BJMVGYQFSA-N	0	0	196.206	0.699	10	30		ACEERN
CCCN(CC#N)C(=O)c1cn[nH]c1	59186680	572965571	/nfs/dbraw/zinc/96/55/71/572965571.db2.gz	GOAUZGAPXSYHLE-UHFFFAOYSA-N	0	0	192.222	0.785	10	30		ACEERN
CN/N=C/c1c(O)cc(O)cc1O	59167536	572965847	/nfs/dbraw/zinc/96/58/47/572965847.db2.gz	AVEVJTSTZISUMD-ONNFQVAWSA-N	0	0	182.179	0.357	10	30		ACEERN
CCN(CC(N)=O)[C@H](C)CC#N	231820233	572965874	/nfs/dbraw/zinc/96/58/74/572965874.db2.gz	OROINYAZNPBHMM-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
C=C[C@@](C)(CO)[C@H](C)O	222032627	572966110	/nfs/dbraw/zinc/96/61/10/572966110.db2.gz	VUOUMNILESDHFL-BQBZGAKWSA-N	0	0	130.187	0.552	10	30		ACEERN
CN/N=C/c1cccc(OC)c1O	59157120	572966118	/nfs/dbraw/zinc/96/61/18/572966118.db2.gz	KNGIGTDCLHAIEE-IZZDOVSWSA-N	0	0	180.207	0.954	10	30		ACEERN
CN(CC(N)=O)c1cccc(C#N)c1	59183943	572966456	/nfs/dbraw/zinc/96/64/56/572966456.db2.gz	JCZMXQOHLVOFBZ-UHFFFAOYSA-N	0	0	189.218	0.480	10	30		ACEERN
CC[C@@H](CC#N)n1cc(C(N)=O)cn1	88116747	572966555	/nfs/dbraw/zinc/96/65/55/572966555.db2.gz	RWAFCBKLTCXVMO-QMMMGPOBSA-N	0	0	192.222	0.847	10	30		ACEERN
CC(C)[C@H]1NC(=O)[C@@H]1CCC=O	238174214	572966568	/nfs/dbraw/zinc/96/65/68/572966568.db2.gz	XQTVAYITNCVDOB-HTQZYQBOSA-N	0	0	169.224	0.736	10	30		ACEERN
CN(C)C(=O)c1ccc(/C=N/O)nc1	59181960	572966619	/nfs/dbraw/zinc/96/66/19/572966619.db2.gz	KIMBFFMQMSTSGI-IZZDOVSWSA-N	0	0	193.206	0.592	10	30		ACEERN
CC[C@H](CC#N)n1cc(C(N)=O)cn1	88116748	572966897	/nfs/dbraw/zinc/96/68/97/572966897.db2.gz	RWAFCBKLTCXVMO-MRVPVSSYSA-N	0	0	192.222	0.847	10	30		ACEERN
N#CCCCCn1cc(C(N)=O)cn1	88116745	572966998	/nfs/dbraw/zinc/96/69/98/572966998.db2.gz	UTNCDEYRSZXCBX-UHFFFAOYSA-N	0	0	192.222	0.676	10	30		ACEERN
N#CCCCn1cc(C(N)=O)cn1	88116755	572967203	/nfs/dbraw/zinc/96/72/03/572967203.db2.gz	ATRJYUIZSWEHSK-UHFFFAOYSA-N	0	0	178.195	0.286	10	30		ACEERN
C=C[C@H](CC[C@H](O)CO)OC(C)=O	238179652	572967617	/nfs/dbraw/zinc/96/76/17/572967617.db2.gz	VVGFVGCMPRTVHB-DTWKUNHWSA-N	0	0	188.223	0.238	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)n1ccnc1	88121078	572967802	/nfs/dbraw/zinc/96/78/02/572967802.db2.gz	HMCGNWLGNSYPRP-QMMMGPOBSA-N	0	0	192.222	0.943	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)n1ccnc1	88121077	572967669	/nfs/dbraw/zinc/96/76/69/572967669.db2.gz	HMCGNWLGNSYPRP-MRVPVSSYSA-N	0	0	192.222	0.943	10	30		ACEERN
N#CCN(CC#N)C(=O)n1ccnc1	88121092	572967714	/nfs/dbraw/zinc/96/77/14/572967714.db2.gz	DEYIJWGQJIKHKX-UHFFFAOYSA-N	0	0	189.178	0.200	10	30		ACEERN
CC(=O)O[C@@H](C=O)C(C)(C)C(C)=O	238178369	572967721	/nfs/dbraw/zinc/96/77/21/572967721.db2.gz	QCTQOZQYINPTPQ-QMMMGPOBSA-N	0	0	186.207	0.732	10	30		ACEERN
C=C[C@H](CC[C@@H](O)CO)OC(C)=O	238179614	572967874	/nfs/dbraw/zinc/96/78/74/572967874.db2.gz	VVGFVGCMPRTVHB-RKDXNWHRSA-N	0	0	188.223	0.238	10	30		ACEERN
CCN(CC)C(=O)NCC#N	59290901	572968334	/nfs/dbraw/zinc/96/83/34/572968334.db2.gz	UPEPMFJDBFVWGS-UHFFFAOYSA-N	0	0	155.201	0.561	10	30		ACEERN
C=C[C@H](OC(C)=O)[C@H](O)C=C	238178201	572968479	/nfs/dbraw/zinc/96/84/79/572968479.db2.gz	KNJNUBWIEQLTOD-SFYZADRCSA-N	0	0	156.181	0.651	10	30		ACEERN
CN(CCC#N)C(=O)n1ccnc1	88121087	572968482	/nfs/dbraw/zinc/96/84/82/572968482.db2.gz	QRRDJSCVNACYFQ-UHFFFAOYSA-N	0	0	178.195	0.697	10	30		ACEERN
CC1(OCCCO)C=CC(=O)C=C1	238177060	572968500	/nfs/dbraw/zinc/96/85/00/572968500.db2.gz	CERARSCIAMNRST-UHFFFAOYSA-N	0	0	182.219	0.839	10	30		ACEERN
C=C[C@](C)(CO)[C@@H](C)O	222032575	572968718	/nfs/dbraw/zinc/96/87/18/572968718.db2.gz	VUOUMNILESDHFL-RNFRBKRXSA-N	0	0	130.187	0.552	10	30		ACEERN
C=C[C@H](O)[C@H](C=C)OC(C)=O	238178001	572968749	/nfs/dbraw/zinc/96/87/49/572968749.db2.gz	KNJNUBWIEQLTOD-YUMQZZPRSA-N	0	0	156.181	0.651	10	30		ACEERN
CC[C@H](CC#N)SC[C@H](O)CO	86659563	572969702	/nfs/dbraw/zinc/96/97/02/572969702.db2.gz	XQDCMJPTBBRVSX-HTQZYQBOSA-N	0	0	189.280	0.765	10	30		ACEERN
N#Cc1cc2c(cc1O)C[C@H]([NH3+])CO2	713805039	572969135	/nfs/dbraw/zinc/96/91/35/572969135.db2.gz	XFXMJPYQTXHOSE-QMMMGPOBSA-N	0	0	190.202	0.526	10	30		ACEERN
N#Cc1cc2c(cc1O)C[C@@H]([NH3+])CO2	713805038	572969287	/nfs/dbraw/zinc/96/92/87/572969287.db2.gz	XFXMJPYQTXHOSE-MRVPVSSYSA-N	0	0	190.202	0.526	10	30		ACEERN
O/N=C/C/C=N/O	59366311	572969378	/nfs/dbraw/zinc/96/93/78/572969378.db2.gz	CKHRUALTAFMGLY-ZUVMSYQZSA-N	0	0	102.093	0.297	10	30		ACEERN
COC(=O)[C@@]1(C#N)[C@@H](C#N)C1(C)C	59367696	572969388	/nfs/dbraw/zinc/96/93/88/572969388.db2.gz	MQNBBSJIWRXGPT-IMTBSYHQSA-N	0	0	178.191	0.849	10	30		ACEERN
CC(=O)C/C=N/O	59325658	572969447	/nfs/dbraw/zinc/96/94/47/572969447.db2.gz	ISUUPIMGJFYVJO-HWKANZROSA-N	0	0	101.105	0.426	10	30		ACEERN
C[C@@H](CC#N)SC[C@@H](O)CO	86659556	572969666	/nfs/dbraw/zinc/96/96/66/572969666.db2.gz	PTUQRIQEDHUZOD-BQBZGAKWSA-N	0	0	175.253	0.375	10	30		ACEERN
C=C(N=[N+]=[N-])[C@H](COC=O)OC(C)=O	238180640	572969682	/nfs/dbraw/zinc/96/96/82/572969682.db2.gz	HOHUCZIEJYRRHS-ZETCQYMHSA-N	0	0	199.166	0.915	10	30		ACEERN
C[C@@H](C#N)CSC[C@H](O)CO	86659539	572969683	/nfs/dbraw/zinc/96/96/83/572969683.db2.gz	DDIGUWUIEOVPFT-NKWVEPMBSA-N	0	0	175.253	0.232	10	30		ACEERN
COC(=O)[C@@]1(C#N)[C@H](C#N)C1(C)C	59367697	572969765	/nfs/dbraw/zinc/96/97/65/572969765.db2.gz	MQNBBSJIWRXGPT-HZGVNTEJSA-N	0	0	178.191	0.849	10	30		ACEERN
C=COC[C@H](O)CON=C(C)C	238178529	572969818	/nfs/dbraw/zinc/96/98/18/572969818.db2.gz	WSRIJBKJYUHRGN-QMMMGPOBSA-N	0	0	173.212	0.920	10	30		ACEERN
C=COC[C@@H](O)CON=C(C)C	238178654	572969831	/nfs/dbraw/zinc/96/98/31/572969831.db2.gz	WSRIJBKJYUHRGN-MRVPVSSYSA-N	0	0	173.212	0.920	10	30		ACEERN
C[C@H](CC#N)SC[C@H](O)CO	86659555	572969874	/nfs/dbraw/zinc/96/98/74/572969874.db2.gz	PTUQRIQEDHUZOD-RNFRBKRXSA-N	0	0	175.253	0.375	10	30		ACEERN
C[C@H](C#N)CSC[C@@H](O)CO	86659540	572969901	/nfs/dbraw/zinc/96/99/01/572969901.db2.gz	DDIGUWUIEOVPFT-RQJHMYQMSA-N	0	0	175.253	0.232	10	30		ACEERN
CC[C@@H](CC#N)SC[C@H](O)CO	86659562	572969998	/nfs/dbraw/zinc/96/99/98/572969998.db2.gz	XQDCMJPTBBRVSX-SFYZADRCSA-N	0	0	189.280	0.765	10	30		ACEERN
COC(=O)[C@]1(C#N)[C@@H](C#N)C1(C)C	59367694	572970071	/nfs/dbraw/zinc/97/00/71/572970071.db2.gz	MQNBBSJIWRXGPT-RCOVLWMOSA-N	0	0	178.191	0.849	10	30		ACEERN
C[C@H](C#N)CSC[C@H](O)CO	86659538	572970093	/nfs/dbraw/zinc/97/00/93/572970093.db2.gz	DDIGUWUIEOVPFT-RNFRBKRXSA-N	0	0	175.253	0.232	10	30		ACEERN
CC[C@@H](CC#N)SC[C@@H](O)CO	86659564	572970096	/nfs/dbraw/zinc/97/00/96/572970096.db2.gz	XQDCMJPTBBRVSX-YUMQZZPRSA-N	0	0	189.280	0.765	10	30		ACEERN
C[C@H](CC#N)SC[C@@H](O)CO	86659557	572970345	/nfs/dbraw/zinc/97/03/45/572970345.db2.gz	PTUQRIQEDHUZOD-RQJHMYQMSA-N	0	0	175.253	0.375	10	30		ACEERN
C=CCO[C@H](C)C(N)=O	59368563	572970372	/nfs/dbraw/zinc/97/03/72/572970372.db2.gz	YPFBJOUMBAAYQU-RXMQYKEDSA-N	0	0	129.159	0.063	10	30		ACEERN
CC(=O)O/N=C\C=N/OC(C)=O	59366380	572970437	/nfs/dbraw/zinc/97/04/37/572970437.db2.gz	KEHBFQDJKKVCJK-VHOZIDCHSA-N	0	0	172.140	0.084	10	30		ACEERN
CCC(C)C(=O)C(=O)COC	238181814	572970438	/nfs/dbraw/zinc/97/04/38/572970438.db2.gz	RJKHTRYFJVRCBV-ZETCQYMHSA-N	0	0	158.197	0.529	10	30		ACEERN
C/C=N/NC(=S)NNC(C)C	59371086	572970454	/nfs/dbraw/zinc/97/04/54/572970454.db2.gz	JXGVXKZKSDKRPW-QPJJXVBHSA-N	0	0	174.273	0.369	10	30		ACEERN
COC(=O)[C@]1(C#N)[C@H](C#N)C1(C)C	59367695	572970474	/nfs/dbraw/zinc/97/04/74/572970474.db2.gz	MQNBBSJIWRXGPT-MUWHJKNJSA-N	0	0	178.191	0.849	10	30		ACEERN
C#CC(=O)[C@H](C(=O)OC)C(C)C	166629246	572970574	/nfs/dbraw/zinc/97/05/74/572970574.db2.gz	UCCIVWBRFWRWOE-MRVPVSSYSA-N	0	0	168.192	0.634	10	30		ACEERN
CC1(C)O[C@@H]1CC[C@H](CO)CCO	238184062	572970671	/nfs/dbraw/zinc/97/06/71/572970671.db2.gz	DJIAPDQIVKFQGM-DTWKUNHWSA-N	0	0	188.267	0.935	10	30		ACEERN
COC(OC)[C@@H](C)C=O	59468396	572970868	/nfs/dbraw/zinc/97/08/68/572970868.db2.gz	RTLKEBICSWRUIF-YFKPBYRVSA-N	0	0	132.159	0.440	10	30		ACEERN
N#Cc1cc(F)cnc1C#N	199898408	572971206	/nfs/dbraw/zinc/97/12/06/572971206.db2.gz	YTCCXJCKZGLFPD-UHFFFAOYSA-N	0	0	147.112	0.964	10	30		ACEERN
C=C(C[NH2+]C1CC(OC)C1)C(=O)[O-]	234658268	572972523	/nfs/dbraw/zinc/97/25/23/572972523.db2.gz	CSKZHYZBMYNIIL-UHFFFAOYSA-N	0	0	185.223	0.394	10	30		ACEERN
CCC(N)=NC(=O)N(C)C(=O)NC	238181032	572971572	/nfs/dbraw/zinc/97/15/72/572971572.db2.gz	HMAUYTZDXSDZEF-UHFFFAOYSA-N	0	0	186.215	0.145	10	30		ACEERN
NC(=NNc1ccccc1)C(=O)C=O	59416451	572971675	/nfs/dbraw/zinc/97/16/75/572971675.db2.gz	WSTOUGLCHVZYSS-UHFFFAOYSA-N	0	0	191.190	0.139	10	30		ACEERN
CC1(C)O[C@@H]1CC[C@@H](CO)CCO	238183969	572971739	/nfs/dbraw/zinc/97/17/39/572971739.db2.gz	DJIAPDQIVKFQGM-RKDXNWHRSA-N	0	0	188.267	0.935	10	30		ACEERN
COC1(OC)CN([C@H](C)CC#N)C1	86681238	572972742	/nfs/dbraw/zinc/97/27/42/572972742.db2.gz	QUBLZAXXQDINEY-MRVPVSSYSA-N	0	0	184.239	0.593	10	30		ACEERN
CC[C@H](CC#N)N1CC(OC)(OC)C1	86681521	572972768	/nfs/dbraw/zinc/97/27/68/572972768.db2.gz	MIVIEWHGIMRCGR-SECBINFHSA-N	0	0	198.266	0.983	10	30		ACEERN
COC1(OC)CN(CCC#N)C1	86681373	572972965	/nfs/dbraw/zinc/97/29/65/572972965.db2.gz	SBXZMZUJLZFSCT-UHFFFAOYSA-N	0	0	170.212	0.205	10	30		ACEERN
C#CCNC1(C#N)CC(OC)C1	234658056	572973039	/nfs/dbraw/zinc/97/30/39/572973039.db2.gz	XDTDNPUUPFSVGH-UHFFFAOYSA-N	0	0	164.208	0.280	10	30		ACEERN
N#CCCCCN1CCNC1=O	86681657	572973046	/nfs/dbraw/zinc/97/30/46/572973046.db2.gz	YWEVCMHBCLKELS-UHFFFAOYSA-N	0	0	167.212	0.705	10	30		ACEERN
CCCN(CCOC)C/C(N)=N/O	59475628	572973050	/nfs/dbraw/zinc/97/30/50/572973050.db2.gz	NUIHQMQUZRJGKE-UHFFFAOYSA-N	0	0	189.259	0.091	10	30		ACEERN
C=CC[C@@](C)(O)C(OC)OC	86716144	572973063	/nfs/dbraw/zinc/97/30/63/572973063.db2.gz	OCVFTCDMSZAAOP-MRVPVSSYSA-N	0	0	160.213	0.932	10	30		ACEERN
COC1(OC)CN([C@@H](C)CC#N)C1	86681236	572973213	/nfs/dbraw/zinc/97/32/13/572973213.db2.gz	QUBLZAXXQDINEY-QMMMGPOBSA-N	0	0	184.239	0.593	10	30		ACEERN
Nc1n[nH]c(N=Cc2ccncc2)n1	59498537	572973307	/nfs/dbraw/zinc/97/33/07/572973307.db2.gz	WNNDEAFQQSSZEN-VZUCSPMQSA-N	0	0	188.194	0.533	10	30		ACEERN
COC1(OC)CN(CCCCC#N)C1	86681688	572973437	/nfs/dbraw/zinc/97/34/37/572973437.db2.gz	DDNIPOZETGFLMH-UHFFFAOYSA-N	0	0	198.266	0.985	10	30		ACEERN
COC1(OC)CN(C[C@H](C)C#N)C1	86681442	572973624	/nfs/dbraw/zinc/97/36/24/572973624.db2.gz	HJHZBWOEYIZKBH-MRVPVSSYSA-N	0	0	184.239	0.451	10	30		ACEERN
COC1(OC)CN(C[C@@H](C)C#N)C1	86681444	572973801	/nfs/dbraw/zinc/97/38/01/572973801.db2.gz	HJHZBWOEYIZKBH-QMMMGPOBSA-N	0	0	184.239	0.451	10	30		ACEERN
COC1(OC)CN(CCCC#N)C1	86681326	572973802	/nfs/dbraw/zinc/97/38/02/572973802.db2.gz	ILXOAIJQDBBTLH-UHFFFAOYSA-N	0	0	184.239	0.595	10	30		ACEERN
CC[C@@H](CC#N)N1CC(OC)(OC)C1	86681519	572973862	/nfs/dbraw/zinc/97/38/62/572973862.db2.gz	MIVIEWHGIMRCGR-VIFPVBQESA-N	0	0	198.266	0.983	10	30		ACEERN
CCn1ccc(C=NNCCO)c1	393480203	572974570	/nfs/dbraw/zinc/97/45/70/572974570.db2.gz	UMHGRGQOYLSXMY-UHFFFAOYSA-N	0	0	181.239	0.424	10	30		ACEERN
O=C(CS)NCCCCS	59540644	572975603	/nfs/dbraw/zinc/97/56/03/572975603.db2.gz	PSKVFICAYCYWAN-UHFFFAOYSA-N	0	0	179.310	0.742	10	30		ACEERN
C=CCC[C@H]1NC(=O)[C@@H]1C(C)(C)O	238187049	572975199	/nfs/dbraw/zinc/97/51/99/572975199.db2.gz	SRZZHWVSYXKDLD-HTQZYQBOSA-N	0	0	183.251	0.838	10	30		ACEERN
CCn1ccnc1C[C@@](C)(O)C=O	86750511	572975552	/nfs/dbraw/zinc/97/55/52/572975552.db2.gz	VNHWMXHFAHSFQJ-SECBINFHSA-N	0	0	182.223	0.395	10	30		ACEERN
CCCn1ccnc1C[C@](C)(O)C=O	86750514	572975744	/nfs/dbraw/zinc/97/57/44/572975744.db2.gz	KSYFLQYIMHTPEQ-JTQLQIEISA-N	0	0	196.250	0.786	10	30		ACEERN
N#CC[C@@H](N)c1csc(C(N)=O)c1	713811671	572976950	/nfs/dbraw/zinc/97/69/50/572976950.db2.gz	DZDVFEYPUKKLSD-ZCFIWIBFSA-N	0	0	195.247	0.760	10	30		ACEERN
Cn1ccnc1C[C@@](C)(O)CC=O	86750485	572975865	/nfs/dbraw/zinc/97/58/65/572975865.db2.gz	TYGDJGZISYASPT-VIFPVBQESA-N	0	0	182.223	0.303	10	30		ACEERN
CO[C@@H]1C[C@H]2CC(=O)C=C[C@@H]2O1	207556911	572975932	/nfs/dbraw/zinc/97/59/32/572975932.db2.gz	UGBAQELHCRUUSG-YEPSODPASA-N	0	0	168.192	0.893	10	30		ACEERN
CCn1ccnc1C[C@@](C)(O)CC=O	86750489	572976073	/nfs/dbraw/zinc/97/60/73/572976073.db2.gz	MHMAGLUCWNNPBL-JTQLQIEISA-N	0	0	196.250	0.786	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@@H]1C(C)(C)O	238187215	572976112	/nfs/dbraw/zinc/97/61/12/572976112.db2.gz	SRZZHWVSYXKDLD-JGVFFNPUSA-N	0	0	183.251	0.838	10	30		ACEERN
CCCn1ccnc1C[C@H](O)C=O	86750476	572976971	/nfs/dbraw/zinc/97/69/71/572976971.db2.gz	JQCJXSACODTUHT-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@H]1CC[C@H](C(=O)[O-])O1	300009287	572976128	/nfs/dbraw/zinc/97/61/28/572976128.db2.gz	NNCZGVYHHMXNBK-DJLDLDEBSA-N	0	0	199.250	0.783	10	30		ACEERN
CCn1ccnc1C[C@](C)(O)C=O	86750509	572976191	/nfs/dbraw/zinc/97/61/91/572976191.db2.gz	VNHWMXHFAHSFQJ-VIFPVBQESA-N	0	0	182.223	0.395	10	30		ACEERN
CCOC(=O)[C@H]1O[C@@H]1C(F)(F)F	196069965	572976249	/nfs/dbraw/zinc/97/62/49/572976249.db2.gz	IIYNDRKCTWSPIY-IMJSIDKUSA-N	0	0	184.113	0.879	10	30		ACEERN
Cn1ccnc1C[C@](C)(O)CC=O	86750483	572976399	/nfs/dbraw/zinc/97/63/99/572976399.db2.gz	TYGDJGZISYASPT-SECBINFHSA-N	0	0	182.223	0.303	10	30		ACEERN
CCn1ccnc1C[C@@H](O)C=O	86750474	572976568	/nfs/dbraw/zinc/97/65/68/572976568.db2.gz	IDVGZDGMEQDERY-SSDOTTSWSA-N	0	0	168.196	0.005	10	30		ACEERN
CCOC(=O)[C@H]1O[C@H]1C(F)(F)F	196069949	572976629	/nfs/dbraw/zinc/97/66/29/572976629.db2.gz	IIYNDRKCTWSPIY-IUYQGCFVSA-N	0	0	184.113	0.879	10	30		ACEERN
CCn1ccnc1C[C@H](O)C=O	86750472	572976652	/nfs/dbraw/zinc/97/66/52/572976652.db2.gz	IDVGZDGMEQDERY-ZETCQYMHSA-N	0	0	168.196	0.005	10	30		ACEERN
CCCn1ccnc1C[C@@](C)(O)C=O	86750515	572976902	/nfs/dbraw/zinc/97/69/02/572976902.db2.gz	KSYFLQYIMHTPEQ-SNVBAGLBSA-N	0	0	196.250	0.786	10	30		ACEERN
C=C1[C@@H](O)CCC[C@@H]1O	222040193	572977091	/nfs/dbraw/zinc/97/70/91/572977091.db2.gz	MJEFEBUTJUNLPG-BQBZGAKWSA-N	0	0	128.171	0.448	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@@H]1CC[C@H](C(=O)[O-])O1	300009288	572977095	/nfs/dbraw/zinc/97/70/95/572977095.db2.gz	NNCZGVYHHMXNBK-XHNCKOQMSA-N	0	0	199.250	0.783	10	30		ACEERN
CCn1ccnc1C[C@](C)(O)CC=O	86750487	572977307	/nfs/dbraw/zinc/97/73/07/572977307.db2.gz	MHMAGLUCWNNPBL-SNVBAGLBSA-N	0	0	196.250	0.786	10	30		ACEERN
C[C@@H]1O[C@]1(C)C=O	196580519	572977646	/nfs/dbraw/zinc/97/76/46/572977646.db2.gz	QNGSMNKKKBGYJJ-CRCLSJGQSA-N	0	0	100.117	0.363	10	30		ACEERN
C#C[C@H](O)C1CCC1	59638346	572977659	/nfs/dbraw/zinc/97/76/59/572977659.db2.gz	JFNPXJYSDYEFTD-ZETCQYMHSA-N	0	0	110.156	0.781	10	30		ACEERN
CC1(C)O[C@H]1CC[C@H](CO)CCO	238190192	572977792	/nfs/dbraw/zinc/97/77/92/572977792.db2.gz	DJIAPDQIVKFQGM-IUCAKERBSA-N	0	0	188.267	0.935	10	30		ACEERN
N#CC[C@H](N)c1csc(C(N)=O)c1	713811658	572977848	/nfs/dbraw/zinc/97/78/48/572977848.db2.gz	DZDVFEYPUKKLSD-LURJTMIESA-N	0	0	195.247	0.760	10	30		ACEERN
CC1(C)O[C@H]1CC[C@@H](CO)CCO	238190113	572977941	/nfs/dbraw/zinc/97/79/41/572977941.db2.gz	DJIAPDQIVKFQGM-BDAKNGLRSA-N	0	0	188.267	0.935	10	30		ACEERN
O=S1(=O)CCC[C@@]2(CC1)CO2	196003567	572978097	/nfs/dbraw/zinc/97/80/97/572978097.db2.gz	FTOFKEWRXVSVGE-SSDOTTSWSA-N	0	0	176.237	0.354	10	30		ACEERN
N#CC[C@H]1[C@H]2CC[C@H](O2)[C@H]1CO	59576168	572978174	/nfs/dbraw/zinc/97/81/74/572978174.db2.gz	WKHXFGIMPFXXGY-XAVMHZPKSA-N	0	0	167.208	0.686	10	30		ACEERN
C=C(C)C(=O)NCNC(=O)C(C)C	238195263	572978390	/nfs/dbraw/zinc/97/83/90/572978390.db2.gz	KXXKOMORPVSRSX-UHFFFAOYSA-N	0	0	184.239	0.408	10	30		ACEERN
C[C@@H](O)[C@H](O)c1ccc(C#N)nc1	13913628	572978757	/nfs/dbraw/zinc/97/87/57/572978757.db2.gz	ZMGBIWMOJVBABF-MUWHJKNJSA-N	0	0	178.191	0.367	10	30		ACEERN
CC(C)(O)c1nc(C#N)c(N)o1	196580724	572979358	/nfs/dbraw/zinc/97/93/58/572979358.db2.gz	PGGDWETWFUJPGQ-UHFFFAOYSA-N	0	0	167.168	0.356	10	30		ACEERN
C[C@H](O)[C@H](O)c1ccc(C#N)nc1	13913629	572979546	/nfs/dbraw/zinc/97/95/46/572979546.db2.gz	ZMGBIWMOJVBABF-RCOVLWMOSA-N	0	0	178.191	0.367	10	30		ACEERN
C=C(C/C=C/C(C)(C)O)[C@@H](O)CO	238192980	572979727	/nfs/dbraw/zinc/97/97/27/572979727.db2.gz	JTSRKLQAWBTFMF-DNQSNQRASA-N	0	0	186.251	0.613	10	30		ACEERN
C=C(C/C=C/C(C)(C)O)[C@H](O)CO	238192994	572979736	/nfs/dbraw/zinc/97/97/36/572979736.db2.gz	JTSRKLQAWBTFMF-OTQAPUNGSA-N	0	0	186.251	0.613	10	30		ACEERN
C=CCC[C@H]1NC(=O)[C@H]1C(C)(C)O	238191692	572979743	/nfs/dbraw/zinc/97/97/43/572979743.db2.gz	SRZZHWVSYXKDLD-SFYZADRCSA-N	0	0	183.251	0.838	10	30		ACEERN
C[C@H](O)[C@@H](O)c1ccc(C#N)nc1	13913627	572979763	/nfs/dbraw/zinc/97/97/63/572979763.db2.gz	ZMGBIWMOJVBABF-IMTBSYHQSA-N	0	0	178.191	0.367	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@H]1C(C)(C)O	238191847	572979802	/nfs/dbraw/zinc/97/98/02/572979802.db2.gz	SRZZHWVSYXKDLD-YUMQZZPRSA-N	0	0	183.251	0.838	10	30		ACEERN
C[C@@H]1CC[N@H+](CCC#N)[C@H]1C(=O)[O-]	299910061	572979844	/nfs/dbraw/zinc/97/98/44/572979844.db2.gz	LCXKIAJMARQGBN-HTQZYQBOSA-N	0	0	182.223	0.695	10	30		ACEERN
C=C[C@H](C)N1C[C@H](C)O[C@@H](CO)C1	299908932	572980090	/nfs/dbraw/zinc/98/00/90/572980090.db2.gz	JYASCEBGSCYXPR-LPEHRKFASA-N	0	0	185.267	0.643	10	30		ACEERN
C[C@@H]1CCN(C2=CC(=O)CC2)C[C@H]1O	299907406	572980189	/nfs/dbraw/zinc/98/01/89/572980189.db2.gz	IKABZZUYMYRZMF-LDYMZIIASA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@@H]1CCN(C2=CC(=O)CC2)[C@H]1CO	299910411	572980238	/nfs/dbraw/zinc/98/02/38/572980238.db2.gz	LXETUJIQJMNCMC-KCJUWKMLSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C[C@H](C)N1C[C@H](C)O[C@H](CO)C1	299908931	572980264	/nfs/dbraw/zinc/98/02/64/572980264.db2.gz	JYASCEBGSCYXPR-GUBZILKMSA-N	0	0	185.267	0.643	10	30		ACEERN
CO[C@@H]1CCCN(C[C@](C)(N)C#N)C1	299908577	572980313	/nfs/dbraw/zinc/98/03/13/572980313.db2.gz	JTTVZTHRZIADHO-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
C=C[C@H](C)N1C[C@@H](CO)O[C@H](C)C1	299908930	572980365	/nfs/dbraw/zinc/98/03/65/572980365.db2.gz	JYASCEBGSCYXPR-AEJSXWLSSA-N	0	0	185.267	0.643	10	30		ACEERN
Cc1cccnc1C(=NN)NC1CC1	51813780	572980444	/nfs/dbraw/zinc/98/04/44/572980444.db2.gz	UXWUNZPOYMHHGP-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
C[C@H]1CC[N@H+](CCC#N)[C@H]1C(=O)[O-]	299910062	572980460	/nfs/dbraw/zinc/98/04/60/572980460.db2.gz	LCXKIAJMARQGBN-JGVFFNPUSA-N	0	0	182.223	0.695	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@@H](C)O	51819986	572980537	/nfs/dbraw/zinc/98/05/37/572980537.db2.gz	IIYAAQYZGGWDCC-HTQZYQBOSA-N	0	0	156.229	0.601	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@@H](C)O	51819985	572980860	/nfs/dbraw/zinc/98/08/60/572980860.db2.gz	IIYAAQYZGGWDCC-SFYZADRCSA-N	0	0	156.229	0.601	10	30		ACEERN
CO[C@H]1CCCN(C[C@](C)(N)C#N)C1	299908578	572980942	/nfs/dbraw/zinc/98/09/42/572980942.db2.gz	JTTVZTHRZIADHO-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
C#CCC[N@H+]1CC[C@H](C)[C@H]1C(=O)[O-]	299906655	572981113	/nfs/dbraw/zinc/98/11/13/572981113.db2.gz	FPEWWWWINDMXMB-IUCAKERBSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@H]1CCN(C2=CC(=O)CC2)[C@H]1CO	299910412	572981282	/nfs/dbraw/zinc/98/12/82/572981282.db2.gz	LXETUJIQJMNCMC-KWQFWETISA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@H]1CCN(C2=CC(=O)CC2)C[C@H]1O	299907405	572981378	/nfs/dbraw/zinc/98/13/78/572981378.db2.gz	IKABZZUYMYRZMF-GZMMTYOYSA-N	0	0	195.262	0.936	10	30		ACEERN
N#CCCNCc1ccc(O)cn1	86790489	572981404	/nfs/dbraw/zinc/98/14/04/572981404.db2.gz	SEBPAZWBYXNBRU-UHFFFAOYSA-N	0	0	177.207	0.790	10	30		ACEERN
C#CCC[N@H+]1CC[C@@H](C)[C@H]1C(=O)[O-]	299906654	572981431	/nfs/dbraw/zinc/98/14/31/572981431.db2.gz	FPEWWWWINDMXMB-BDAKNGLRSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@H](C)[C@H]1CO	299913719	572981572	/nfs/dbraw/zinc/98/15/72/572981572.db2.gz	RBDQYCFPKFBPFA-HRDYMLBCSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@@H]1CCN([C@H](C)C#N)[C@@H]1CO	299913721	572981650	/nfs/dbraw/zinc/98/16/50/572981650.db2.gz	RBDQYCFPKFBPFA-IWSPIJDZSA-N	0	0	168.240	0.601	10	30		ACEERN
C#CCCNC(=O)[C@@](C)([NH3+])CC	86807165	572981944	/nfs/dbraw/zinc/98/19/44/572981944.db2.gz	RARCKRXZBHDRLM-VIFPVBQESA-N	0	0	168.240	0.253	10	30		ACEERN
CC[C@](C)([NH3+])C(=O)NCCCCC#N	86807357	572982004	/nfs/dbraw/zinc/98/20/04/572982004.db2.gz	WALXAQVERLYHTB-JTQLQIEISA-N	0	0	197.282	0.924	10	30		ACEERN
N#C[C@H](N)CCSc1ncc[nH]1	236309999	572982486	/nfs/dbraw/zinc/98/24/86/572982486.db2.gz	HIWWUPKOHVHJIL-ZCFIWIBFSA-N	0	0	182.252	0.743	10	30		ACEERN
C[C@H](C#N)CN1CC[C@H](C)[C@@H](O)C1	299915292	572983954	/nfs/dbraw/zinc/98/39/54/572983954.db2.gz	RDCAGPFOBMGRKA-UTLUCORTSA-N	0	0	182.267	0.849	10	30		ACEERN
CC[C@@](C)([NH3+])C(=O)NCCCCC#N	86807359	572983410	/nfs/dbraw/zinc/98/34/10/572983410.db2.gz	WALXAQVERLYHTB-SNVBAGLBSA-N	0	0	197.282	0.924	10	30		ACEERN
C[C@H](CC#N)[N@@H+]1CC[C@H](CO)C1	51887287	572983971	/nfs/dbraw/zinc/98/39/71/572983971.db2.gz	UIUYOVVPWHJKIL-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)CN1CC[C@@H](C)[C@H](O)C1	299915291	572983982	/nfs/dbraw/zinc/98/39/82/572983982.db2.gz	RDCAGPFOBMGRKA-OPRDCNLKSA-N	0	0	182.267	0.849	10	30		ACEERN
C[C@H](C#N)CN1CC[C@H](C)[C@H](O)C1	299915290	572983985	/nfs/dbraw/zinc/98/39/85/572983985.db2.gz	RDCAGPFOBMGRKA-KXUCPTDWSA-N	0	0	182.267	0.849	10	30		ACEERN
CC[C@H](C#N)N1C[C@H](C)O[C@H](CO)C1	299915293	572984257	/nfs/dbraw/zinc/98/42/57/572984257.db2.gz	RDQQIEPVHGHJLC-AEJSXWLSSA-N	0	0	198.266	0.370	10	30		ACEERN
N#Cc1ccc(CCON)cc1	116916747	572984306	/nfs/dbraw/zinc/98/43/06/572984306.db2.gz	VHQUALYAKGDORE-UHFFFAOYSA-N	0	0	162.192	0.991	10	30		ACEERN
C[C@@H](CC#N)N1C[C@@H](CO)O[C@H](C)C1	299915302	572984424	/nfs/dbraw/zinc/98/44/24/572984424.db2.gz	REEBMKMEQVWVHI-AEJSXWLSSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@@H]1CN([C@H](C)CC#N)C[C@@H](CO)O1	299915303	572984593	/nfs/dbraw/zinc/98/45/93/572984593.db2.gz	REEBMKMEQVWVHI-BBBLOLIVSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@@H](CC#N)[N@@H+]1CC[C@H](CO)C1	51887286	572984597	/nfs/dbraw/zinc/98/45/97/572984597.db2.gz	UIUYOVVPWHJKIL-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
CC[C@H](C#N)N1C[C@H](C)O[C@@H](CO)C1	299915295	572984643	/nfs/dbraw/zinc/98/46/43/572984643.db2.gz	RDQQIEPVHGHJLC-IVZWLZJFSA-N	0	0	198.266	0.370	10	30		ACEERN
CC[C@H](C#N)N1C[C@@H](CO)O[C@H](C)C1	299915294	572984753	/nfs/dbraw/zinc/98/47/53/572984753.db2.gz	RDQQIEPVHGHJLC-BBBLOLIVSA-N	0	0	198.266	0.370	10	30		ACEERN
CO[C@@H]1CN(CC=O)CC[C@H]1C	299918305	572985952	/nfs/dbraw/zinc/98/59/52/572985952.db2.gz	VDFPFJRDNQCTSF-RKDXNWHRSA-N	0	0	171.240	0.542	10	30		ACEERN
CO[C@H]1CN(CC=O)CC[C@H]1C	299918304	572986356	/nfs/dbraw/zinc/98/63/56/572986356.db2.gz	VDFPFJRDNQCTSF-BDAKNGLRSA-N	0	0	171.240	0.542	10	30		ACEERN
O=C([O-])C#CC[NH2+]C1CCSCC1	258208706	572992966	/nfs/dbraw/zinc/99/29/66/572992966.db2.gz	XMPSQMHJIJRRBP-UHFFFAOYSA-N	0	0	199.275	0.560	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCO[C@@H]1C	235677346	572994156	/nfs/dbraw/zinc/99/41/56/572994156.db2.gz	SYMYXXNUYGUFJU-VGMNWLOBSA-N	0	0	168.240	0.267	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](C)OCC=C	308217414	572994639	/nfs/dbraw/zinc/99/46/39/572994639.db2.gz	ASAVNNNDEDVQOT-BDAKNGLRSA-N	0	0	181.235	0.715	10	30		ACEERN
C=CCNC(=O)NC1CC(OC)C1	308217424	572994800	/nfs/dbraw/zinc/99/48/00/572994800.db2.gz	ATSROOQRDTVOQD-UHFFFAOYSA-N	0	0	184.239	0.649	10	30		ACEERN
N#C[C@@H]1C[C@H](C/C=C\CO)OC1=O	308216538	572992424	/nfs/dbraw/zinc/99/24/24/572992424.db2.gz	ZZTDXGJZHSFSNO-BNPBDYDZSA-N	0	0	181.191	0.380	10	30		ACEERN
C=C(C[C@@H](C)[N+](=O)[O-])C(=O)OC	257915740	572992539	/nfs/dbraw/zinc/99/25/39/572992539.db2.gz	QWEBVIAYKPCWPK-ZCFIWIBFSA-N	0	0	173.168	0.771	10	30		ACEERN
CC#CC(=O)N(C)CC(C)(C)OC	308217400	572992588	/nfs/dbraw/zinc/99/25/88/572992588.db2.gz	ATLFHWVPHQHLFM-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)OCC=C	308217428	572992799	/nfs/dbraw/zinc/99/27/99/572992799.db2.gz	ASAVNNNDEDVQOT-IUCAKERBSA-N	0	0	181.235	0.715	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)OCC=C	308217423	572992847	/nfs/dbraw/zinc/99/28/47/572992847.db2.gz	ASAVNNNDEDVQOT-DTWKUNHWSA-N	0	0	181.235	0.715	10	30		ACEERN
C=C[C@H](O)[C@H]1C[C@H]1C(=O)N(C)OC	308184642	572993049	/nfs/dbraw/zinc/99/30/49/572993049.db2.gz	DZGYEAHSJKSSEM-RNJXMRFFSA-N	0	0	185.223	0.189	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)CC(C)C	308217216	572993155	/nfs/dbraw/zinc/99/31/55/572993155.db2.gz	AQAQBMFGWBXPNJ-SSDOTTSWSA-N	0	0	182.223	0.487	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)CC(C)C	308217218	572994179	/nfs/dbraw/zinc/99/41/79/572994179.db2.gz	AQAQBMFGWBXPNJ-ZETCQYMHSA-N	0	0	182.223	0.487	10	30		ACEERN
CCC[C@@H]1C(=O)O[C@H]1C=O	238240561	572994409	/nfs/dbraw/zinc/99/44/09/572994409.db2.gz	MPGGFVPNHIVATG-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
CN(CC#N)CCC(=O)N1CCC1	308217420	572994490	/nfs/dbraw/zinc/99/44/90/572994490.db2.gz	ATOHIIKOUHDVPK-UHFFFAOYSA-N	0	0	181.239	0.064	10	30		ACEERN
C=C[C@@H](COC)NC(=O)CCC=O	308216862	572994498	/nfs/dbraw/zinc/99/44/98/572994498.db2.gz	AOHJWXJQQZRLNF-QMMMGPOBSA-N	0	0	185.223	0.283	10	30		ACEERN
Cn1cc(N)nc1CS	257916532	572994514	/nfs/dbraw/zinc/99/45/14/572994514.db2.gz	QRUJZYAEOCQONS-UHFFFAOYSA-N	0	0	143.215	0.432	10	30		ACEERN
CO[C@@H]1SC=CC1=O	104530909	572994567	/nfs/dbraw/zinc/99/45/67/572994567.db2.gz	PJGNPTOSWAWZFB-RXMQYKEDSA-N	0	0	130.168	0.789	10	30		ACEERN
N#Cc1ccnc(N2CCCN2)n1	306991866	572994854	/nfs/dbraw/zinc/99/48/54/572994854.db2.gz	VTQIINABTBTZQK-UHFFFAOYSA-N	0	0	175.195	0.063	10	30		ACEERN
N#Cc1csc(CNC2COC2)n1	306994563	572995051	/nfs/dbraw/zinc/99/50/51/572995051.db2.gz	NXMQRGUDPYMYEU-UHFFFAOYSA-N	0	0	195.247	0.503	10	30		ACEERN
N#C[C@@H](C(N)=O)C1=CC(=O)CCC1	113326282	572995167	/nfs/dbraw/zinc/99/51/67/572995167.db2.gz	LSCILFVDEVCQFN-MRVPVSSYSA-N	0	0	178.191	0.291	10	30		ACEERN
CCC[C@H]([NH3+])c1o[n-]c(=O)c1C#N	259593864	572995384	/nfs/dbraw/zinc/99/53/84/572995384.db2.gz	DUOBHVPHWUAPFV-LURJTMIESA-N	0	0	181.195	0.639	10	30		ACEERN
C[C@@H]1CC[C@@H](C#N)[C@@H]1[NH3+]	104529398	572995433	/nfs/dbraw/zinc/99/54/33/572995433.db2.gz	IHCFSRUKDJLSPA-DSYKOEDSSA-N	0	0	124.187	0.883	10	30		ACEERN
C[C@@H]1CC[C@H](C#N)[C@@H]1[NH3+]	104529392	572995541	/nfs/dbraw/zinc/99/55/41/572995541.db2.gz	IHCFSRUKDJLSPA-FSDSQADBSA-N	0	0	124.187	0.883	10	30		ACEERN
CC(C)(C)[C@H]1CC(=O)N(CC=O)N1	257922243	572995666	/nfs/dbraw/zinc/99/56/66/572995666.db2.gz	RPHOTZBVGYBYRQ-SSDOTTSWSA-N	0	0	184.239	0.337	10	30		ACEERN
CC[C@@H](O)CNN=C[C@H](C)COC	308219437	572995737	/nfs/dbraw/zinc/99/57/37/572995737.db2.gz	KNNJOGDFNAHZNB-DTWKUNHWSA-N	0	0	188.271	0.615	10	30		ACEERN
C=C(C[C@H](C)[N+](=O)[O-])C(=O)OC	257915739	572995859	/nfs/dbraw/zinc/99/58/59/572995859.db2.gz	QWEBVIAYKPCWPK-LURJTMIESA-N	0	0	173.168	0.771	10	30		ACEERN
CC=C=CC#CCO	238240966	572995950	/nfs/dbraw/zinc/99/59/50/572995950.db2.gz	UYMDREJKWFHIDL-UHFFFAOYSA-N	0	0	108.140	0.713	10	30		ACEERN
C#CCN(CCC)C(=O)[C@H](O)CC	308218996	572995953	/nfs/dbraw/zinc/99/59/53/572995953.db2.gz	KIKOZEXYXMRFNV-SECBINFHSA-N	0	0	183.251	0.629	10	30		ACEERN
C[S@@](=O)Nc1ccc(C#N)cn1	306994125	572996538	/nfs/dbraw/zinc/99/65/38/572996538.db2.gz	MRVJGFFODPOUPJ-GFCCVEGCSA-N	0	0	181.220	0.659	10	30		ACEERN
COC[C@@H](C#N)N1CC[C@H](OC)C1	308218335	572996570	/nfs/dbraw/zinc/99/65/70/572996570.db2.gz	BCXAEAUMFOGCKA-BDAKNGLRSA-N	0	0	184.239	0.246	10	30		ACEERN
CCc1n[nH]cc1C(=O)OCC#N	308218867	572996631	/nfs/dbraw/zinc/99/66/31/572996631.db2.gz	BJJHLOSOAQJNGX-UHFFFAOYSA-N	0	0	179.179	0.652	10	30		ACEERN
COC(=O)C1(N[C@H](C)CC#N)CC1	308217779	572996796	/nfs/dbraw/zinc/99/67/96/572996796.db2.gz	AVVMVQLSFXHCSC-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
C#C[C@@H](COC)NC(=O)CCCC	308218559	572997165	/nfs/dbraw/zinc/99/71/65/572997165.db2.gz	KHNOTOCNJRTWNS-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
CCC[C@@H]([NH3+])c1o[n-]c(=O)c1C#N	259593885	572998028	/nfs/dbraw/zinc/99/80/28/572998028.db2.gz	DUOBHVPHWUAPFV-ZCFIWIBFSA-N	0	0	181.195	0.639	10	30		ACEERN
O=C1C=CC(=O)C(F)=C1F	104530747	572997260	/nfs/dbraw/zinc/99/72/60/572997260.db2.gz	ZAGYIPDRDJPYKU-UHFFFAOYSA-N	0	0	144.076	0.845	10	30		ACEERN
CN(CCC#N)c1ncc(CO)s1	308219301	572997299	/nfs/dbraw/zinc/99/72/99/572997299.db2.gz	BQKJBYZDNCBGKH-UHFFFAOYSA-N	0	0	197.263	0.985	10	30		ACEERN
COC[C@H](C#N)NC(=O)CC1CC1	308218271	572997475	/nfs/dbraw/zinc/99/74/75/572997475.db2.gz	BAYDBOUZUPTWAP-QMMMGPOBSA-N	0	0	182.223	0.441	10	30		ACEERN
C=CCC(CCO)CCO	113257783	572997789	/nfs/dbraw/zinc/99/77/89/572997789.db2.gz	UEIQWZUUMGWXCJ-UHFFFAOYSA-N	0	0	144.214	0.944	10	30		ACEERN
CC[C@@H](C)ONC(=O)NCCC#N	308219398	572997800	/nfs/dbraw/zinc/99/78/00/572997800.db2.gz	KNASYBDBDAQRGP-SSDOTTSWSA-N	0	0	185.227	0.929	10	30		ACEERN
C[C@@H](CO)CNN=Cc1ccc[nH]1	308217778	572997960	/nfs/dbraw/zinc/99/79/60/572997960.db2.gz	AUSCRYNRWMTDFD-MRVPVSSYSA-N	0	0	181.239	0.567	10	30		ACEERN
O=C[C@H](F)[C@@H]1CCCS1(=O)=O	257918322	572998017	/nfs/dbraw/zinc/99/80/17/572998017.db2.gz	RCNPBPZGUCRIEY-WDSKDSINSA-N	0	0	180.200	0.101	10	30		ACEERN
COC(=O)C1(NC(C)(C)C#N)CC1	308218353	572998041	/nfs/dbraw/zinc/99/80/41/572998041.db2.gz	BDKFWFCWDAOGON-UHFFFAOYSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@H]1SC=CC1=O	104530904	572998186	/nfs/dbraw/zinc/99/81/86/572998186.db2.gz	PJGNPTOSWAWZFB-YFKPBYRVSA-N	0	0	130.168	0.789	10	30		ACEERN
CCCOCCN(C)CC=O	714616149	572998194	/nfs/dbraw/zinc/99/81/94/572998194.db2.gz	KVEYPTVKXDSDCT-UHFFFAOYSA-N	0	0	159.229	0.544	10	30		ACEERN
C#C[C@H](COC)NC(=O)CCCC	308218558	572998307	/nfs/dbraw/zinc/99/83/07/572998307.db2.gz	KHNOTOCNJRTWNS-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
CC(C)(O)CCNc1n[nH]cc1C#N	306992082	572998441	/nfs/dbraw/zinc/99/84/41/572998441.db2.gz	KZLJNINUJKNCKK-UHFFFAOYSA-N	0	0	194.238	0.854	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CC[C@H](CO)O1	308188943	572998458	/nfs/dbraw/zinc/99/84/58/572998458.db2.gz	HVWMIOVETDVFEZ-HTQZYQBOSA-N	0	0	186.207	0.256	10	30		ACEERN
N#C[C@H](C(N)=O)C1=CC(=O)CCC1	113326281	572999147	/nfs/dbraw/zinc/99/91/47/572999147.db2.gz	LSCILFVDEVCQFN-QMMMGPOBSA-N	0	0	178.191	0.291	10	30		ACEERN
CC[C@@H](O)CNN=C[C@@H](C)COC	308219443	572999234	/nfs/dbraw/zinc/99/92/34/572999234.db2.gz	KNNJOGDFNAHZNB-RKDXNWHRSA-N	0	0	188.271	0.615	10	30		ACEERN
C#C[C@@H](C)NC(=O)C[C@H](O)C(C)C	308219433	572999265	/nfs/dbraw/zinc/99/92/65/572999265.db2.gz	BLRDYUSRUDQIOR-BDAKNGLRSA-N	0	0	183.251	0.531	10	30		ACEERN
Nc1snnc1CS	257918327	572999434	/nfs/dbraw/zinc/99/94/34/572999434.db2.gz	NDYKNJVLRKTPPG-UHFFFAOYSA-N	0	0	147.228	0.550	10	30		ACEERN
CNC(=O)CON=Cc1ccco1	308219293	572999530	/nfs/dbraw/zinc/99/95/30/572999530.db2.gz	BQDKTFAIURFVJQ-UHFFFAOYSA-N	0	0	182.179	0.376	10	30		ACEERN
O=C[C@@H](F)[C@H]1CCCS1(=O)=O	257918319	572999604	/nfs/dbraw/zinc/99/96/04/572999604.db2.gz	RCNPBPZGUCRIEY-PHDIDXHHSA-N	0	0	180.200	0.101	10	30		ACEERN
CCC(=O)/C(C)=N/OC(C)=O	113289406	572999605	/nfs/dbraw/zinc/99/96/05/572999605.db2.gz	HQLZSJJJXHJANW-VMPITWQZSA-N	0	0	157.169	0.905	10	30		ACEERN
NNC(=S)NN=C1CCCCC1	104541390	572999743	/nfs/dbraw/zinc/99/97/43/572999743.db2.gz	VFMPBPOTXONBRK-UHFFFAOYSA-N	0	0	186.284	0.644	10	30		ACEERN
CO/N=C/c1cnccn1	113323575	572999716	/nfs/dbraw/zinc/99/97/16/572999716.db2.gz	YOLBWVPXAMLGEQ-WEVVVXLNSA-N	0	0	137.142	0.457	10	30		ACEERN
C=CCNC(=O)[C@H](C)OCCOC	308472131	572999776	/nfs/dbraw/zinc/99/97/76/572999776.db2.gz	KZCGMWVHPYKTPS-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
O=CCCc1ccccc1[C@@H](O)CO	258211973	572999759	/nfs/dbraw/zinc/99/97/59/572999759.db2.gz	ZNPQWSHRAUJUQK-NSHDSACASA-N	0	0	194.230	0.844	10	30		ACEERN
N#Cc1cc([C@@H](O)C[NH3+])cc(F)c1[O-]	258211903	572999805	/nfs/dbraw/zinc/99/98/05/572999805.db2.gz	ZMCYOLONQKCDEU-QMMMGPOBSA-N	0	0	196.181	0.395	10	30		ACEERN
O=C[C@H](O)CCc1ccc(O)cc1	257918456	573000414	/nfs/dbraw/zinc/00/04/14/573000414.db2.gz	RELQXARAJRMOFQ-SNVBAGLBSA-N	0	0	180.203	0.885	10	30		ACEERN
O=CCc1noc(-c2ccncc2)n1	258211784	573000415	/nfs/dbraw/zinc/00/04/15/573000415.db2.gz	ZXWNOXFNOHRKPE-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
C#C[C@H](C)NC(=O)C[C@H](O)C(C)C	308219436	573000338	/nfs/dbraw/zinc/00/03/38/573000338.db2.gz	BLRDYUSRUDQIOR-IUCAKERBSA-N	0	0	183.251	0.531	10	30		ACEERN
O=CCCc1ccccc1[C@H](O)CO	258211969	573000387	/nfs/dbraw/zinc/00/03/87/573000387.db2.gz	ZNPQWSHRAUJUQK-LLVKDONJSA-N	0	0	194.230	0.844	10	30		ACEERN
COC(=O)C#C[C@@H](O)/C=C\C1CC1	308219614	573000495	/nfs/dbraw/zinc/00/04/95/573000495.db2.gz	NTLGXXDPYROHAD-WBSSQXGSSA-N	0	0	180.203	0.490	10	30		ACEERN
O=C[C@@H](O)CCc1ccc(O)cc1	257918454	573000706	/nfs/dbraw/zinc/00/07/06/573000706.db2.gz	RELQXARAJRMOFQ-JTQLQIEISA-N	0	0	180.203	0.885	10	30		ACEERN
O=CCc1nc([C@H]2CCCO2)no1	257918942	573000715	/nfs/dbraw/zinc/00/07/15/573000715.db2.gz	GBLVGSLZEVEMNW-ZCFIWIBFSA-N	0	0	182.179	0.663	10	30		ACEERN
CC(C)[N@@H+]1CCC[C@@H]1C#CC(=O)[O-]	258212429	573001080	/nfs/dbraw/zinc/00/10/80/573001080.db2.gz	ODQMWLUKKDVRRP-SECBINFHSA-N	0	0	181.235	0.947	10	30		ACEERN
Cc1nc(C[C@@H](N)C#N)ns1	259598361	573001499	/nfs/dbraw/zinc/00/14/99/573001499.db2.gz	GJIFKCYBXOWREX-RXMQYKEDSA-N	0	0	168.225	0.240	10	30		ACEERN
C#CCONCc1cnn(C)c1C	308472119	573001501	/nfs/dbraw/zinc/00/15/01/573001501.db2.gz	KYRUEYSVWADPAL-UHFFFAOYSA-N	0	0	179.223	0.383	10	30		ACEERN
CC(C)[N@@H+]1CCC[C@H]1C#CC(=O)[O-]	258212432	573001592	/nfs/dbraw/zinc/00/15/92/573001592.db2.gz	ODQMWLUKKDVRRP-VIFPVBQESA-N	0	0	181.235	0.947	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](C)C(=O)N(C)OC	308231899	573001684	/nfs/dbraw/zinc/00/16/84/573001684.db2.gz	TWMYUMNKYDHPGY-HTQZYQBOSA-N	0	0	187.239	0.579	10	30		ACEERN
CC[C@H](C#N)N1CC[C@@H](O)C1	85418309	573012518	/nfs/dbraw/zinc/01/25/18/573012518.db2.gz	UBXVRRYDKXUGDA-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H]1Nc2cn(C)c(C#N)c2NC1=O	259305711	573002683	/nfs/dbraw/zinc/00/26/83/573002683.db2.gz	IYFLHCXCQTXGQO-YFKPBYRVSA-N	0	0	190.206	0.649	10	30		ACEERN
CCN(CC#N)C[C@@H](F)C(=O)OC	308232132	573001974	/nfs/dbraw/zinc/00/19/74/573001974.db2.gz	PHKSREPIMGAHIS-SSDOTTSWSA-N	0	0	188.202	0.343	10	30		ACEERN
CC1CCN(C(=O)N(C)CC=O)CC1	714618505	573002011	/nfs/dbraw/zinc/00/20/11/573002011.db2.gz	WVBWHIXWUUZMSS-UHFFFAOYSA-N	0	0	198.266	0.969	10	30		ACEERN
CC#CC(=O)NCC[C@H](O)C(C)C	308220370	573002109	/nfs/dbraw/zinc/00/21/09/573002109.db2.gz	CGGSERUGEVURLR-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H](CC)OC	308220244	573002707	/nfs/dbraw/zinc/00/27/07/573002707.db2.gz	KVFYTBGHFPNKFS-RKDXNWHRSA-N	0	0	183.251	0.939	10	30		ACEERN
C=CCNC(=O)[C@@H](C)OCCOC	308472130	573002256	/nfs/dbraw/zinc/00/22/56/573002256.db2.gz	KZCGMWVHPYKTPS-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
CCOC(=O)[C@]1(C)O[C@H]1CCCO	308231938	573002359	/nfs/dbraw/zinc/00/23/59/573002359.db2.gz	TZDBHKIEJBVINX-IONNQARKSA-N	0	0	188.223	0.480	10	30		ACEERN
CC#CCOC(=O)[C@@H](OC)C1CC1	308219943	573002402	/nfs/dbraw/zinc/00/24/02/573002402.db2.gz	BZWVUKGZWXIHRJ-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
C/C(=N\O)C(C)(C)NN	104535974	573002405	/nfs/dbraw/zinc/00/24/05/573002405.db2.gz	DVXOGRFEMKQNGY-QPJJXVBHSA-N	0	0	131.179	0.078	10	30		ACEERN
C=CC[N@H+]1CC[C@@](O)(CC(=O)[O-])C1	259305974	573002591	/nfs/dbraw/zinc/00/25/91/573002591.db2.gz	VMLJPPKKJFPKIX-SECBINFHSA-N	0	0	185.223	0.084	10	30		ACEERN
CN(CC=NO)C[C@@H]1CCCCO1	714617262	573002618	/nfs/dbraw/zinc/00/26/18/573002618.db2.gz	SIXVESQMWJMWBS-VIFPVBQESA-N	0	0	186.255	0.947	10	30		ACEERN
CCCCC[C@H](O)C#CC#CCO	308220618	573002633	/nfs/dbraw/zinc/00/26/33/573002633.db2.gz	OCWCTGNIHVTMSQ-NSHDSACASA-N	0	0	180.247	0.927	10	30		ACEERN
N/N=C(\NN)SCc1ccccc1	104542778	573002825	/nfs/dbraw/zinc/00/28/25/573002825.db2.gz	KYOBGMNEQILZBZ-UHFFFAOYSA-N	0	0	196.279	0.613	10	30		ACEERN
C/C(CO)=N\O[C@@H]1CCCCO1	113478015	573002933	/nfs/dbraw/zinc/00/29/33/573002933.db2.gz	BKAIZFPJVIVYID-KGOFQHAKSA-N	0	0	173.212	0.898	10	30		ACEERN
NNC(=S)NN=C1CCCC1	104537189	573003003	/nfs/dbraw/zinc/00/30/03/573003003.db2.gz	JFXULGYHACRFCA-UHFFFAOYSA-N	0	0	172.257	0.254	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](C)C(=O)N(C)OC	308231901	573003005	/nfs/dbraw/zinc/00/30/05/573003005.db2.gz	TWMYUMNKYDHPGY-SFYZADRCSA-N	0	0	187.239	0.579	10	30		ACEERN
C[C@H]1CN(C/C(N)=N/O)CCS1	123420317	573003039	/nfs/dbraw/zinc/00/30/39/573003039.db2.gz	PZBHYGPMADPKTQ-LURJTMIESA-N	0	0	189.284	0.170	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccccc1O	257922380	573003041	/nfs/dbraw/zinc/00/30/41/573003041.db2.gz	RRRRSQHZCIDOGI-JTQLQIEISA-N	0	0	180.203	0.885	10	30		ACEERN
C=CCSC(=S)NN	104538292	573003088	/nfs/dbraw/zinc/00/30/88/573003088.db2.gz	GKMXAWWVWJOYKJ-UHFFFAOYSA-N	0	0	148.256	0.654	10	30		ACEERN
N#CCCCCNC(=S)NN	104536960	573003157	/nfs/dbraw/zinc/00/31/57/573003157.db2.gz	YCESQSXIEHFGGQ-UHFFFAOYSA-N	0	0	172.257	0.018	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H](CC)OC	308220240	573003168	/nfs/dbraw/zinc/00/31/68/573003168.db2.gz	KVFYTBGHFPNKFS-DTWKUNHWSA-N	0	0	183.251	0.939	10	30		ACEERN
C=C[C@@H](C)OC(=O)c1cnn(C)n1	308220414	573003253	/nfs/dbraw/zinc/00/32/53/573003253.db2.gz	BVBDNJRWUBJPLU-ZCFIWIBFSA-N	0	0	181.195	0.546	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@]1(C=O)CO	238244117	573003364	/nfs/dbraw/zinc/00/33/64/573003364.db2.gz	UYVDLELSHYMOKU-WPRPVWTQSA-N	0	0	184.235	0.918	10	30		ACEERN
CC#C[C@@H](O)c1cc(OC)ns1	642825965	573003412	/nfs/dbraw/zinc/00/34/12/573003412.db2.gz	IDJKMJBIZQYNKK-ZCFIWIBFSA-N	0	0	183.232	0.593	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@H](CC)OC	308220237	573003432	/nfs/dbraw/zinc/00/34/32/573003432.db2.gz	KVFYTBGHFPNKFS-BDAKNGLRSA-N	0	0	183.251	0.939	10	30		ACEERN
Cc1cc(=O)n(CCC[C@H]2CO2)cn1	308473378	573005146	/nfs/dbraw/zinc/00/51/46/573005146.db2.gz	IQTWWHHDHBNHQB-VIFPVBQESA-N	0	0	194.234	0.731	10	30		ACEERN
C/C(=C/C#CC#C/C=C(\C)CO)CO	308473469	573003779	/nfs/dbraw/zinc/00/37/79/573003779.db2.gz	RJZNXUZKEAKUPZ-NTLHZVPKSA-N	0	0	190.242	0.870	10	30		ACEERN
C/C=N/N(CCC)CCO	238250587	573003951	/nfs/dbraw/zinc/00/39/51/573003951.db2.gz	MODGWMGGJCXOQR-XBXARRHUSA-N	0	0	144.218	0.696	10	30		ACEERN
O=C([O-])C#CC[C@@H]1CCC[NH2+]1	258216628	573004063	/nfs/dbraw/zinc/00/40/63/573004063.db2.gz	OMZKKHSYOUUCSB-SSDOTTSWSA-N	0	0	153.181	0.217	10	30		ACEERN
C#C[C@@]1(O)CC=C(C)[C@H]1O	238245039	573004220	/nfs/dbraw/zinc/00/42/20/573004220.db2.gz	YRZSBYHLNYCMLX-HTQZYQBOSA-N	0	0	138.166	0.062	10	30		ACEERN
N#C[C@H]1COCCN1C1CCOCC1	259552505	573004344	/nfs/dbraw/zinc/00/43/44/573004344.db2.gz	DLSCYYTYOXCQDX-JTQLQIEISA-N	0	0	196.250	0.390	10	30		ACEERN
C=C[C@H]1OC(C)(C)C[C@]1(C=O)CO	238244100	573004373	/nfs/dbraw/zinc/00/43/73/573004373.db2.gz	UYVDLELSHYMOKU-SCZZXKLOSA-N	0	0	184.235	0.918	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H](CC)OC	308220242	573004389	/nfs/dbraw/zinc/00/43/89/573004389.db2.gz	KVFYTBGHFPNKFS-IUCAKERBSA-N	0	0	183.251	0.939	10	30		ACEERN
NN[C@H]1CCCC/C1=N/O	104551913	573004555	/nfs/dbraw/zinc/00/45/55/573004555.db2.gz	URUPNPULIUMWSO-ICPXLOEFSA-N	0	0	143.190	0.223	10	30		ACEERN
CCOC(=O)[C@@]1(C)O[C@@H]1CCCO	308231936	573004587	/nfs/dbraw/zinc/00/45/87/573004587.db2.gz	TZDBHKIEJBVINX-APPZFPTMSA-N	0	0	188.223	0.480	10	30		ACEERN
CC#CC#CCOC(=O)NCC	238244526	573004591	/nfs/dbraw/zinc/00/45/91/573004591.db2.gz	YINJXQYEHLZBTH-UHFFFAOYSA-N	0	0	165.192	0.759	10	30		ACEERN
N#Cc1ccc(=O)n(CCCCO)c1	308473066	573004696	/nfs/dbraw/zinc/00/46/96/573004696.db2.gz	JHRUTBWSDQFCMC-UHFFFAOYSA-N	0	0	192.218	0.492	10	30		ACEERN
Cc1cc(=O)n(CCC[C@@H]2CO2)cn1	308473377	573004708	/nfs/dbraw/zinc/00/47/08/573004708.db2.gz	IQTWWHHDHBNHQB-SECBINFHSA-N	0	0	194.234	0.731	10	30		ACEERN
C/C(=N\O)[C@H](C)SC(=S)NN	104549939	573004749	/nfs/dbraw/zinc/00/47/49/573004749.db2.gz	KLGJHEPZEZYCIP-DVIQUMPHSA-N	0	0	193.297	0.706	10	30		ACEERN
C=C[C@H](C)[N@@H+]1C[C@@H](OC)[C@@H](C(=O)[O-])C1	690113430	573004788	/nfs/dbraw/zinc/00/47/88/573004788.db2.gz	RUMWFNYWOQWSAI-XHNCKOQMSA-N	0	0	199.250	0.592	10	30		ACEERN
CCN(CC#N)C[C@H](F)C(=O)OC	308232133	573004850	/nfs/dbraw/zinc/00/48/50/573004850.db2.gz	PHKSREPIMGAHIS-ZETCQYMHSA-N	0	0	188.202	0.343	10	30		ACEERN
CCOC(=O)[C@@]1(C)O[C@H]1CCCO	308231937	573004890	/nfs/dbraw/zinc/00/48/90/573004890.db2.gz	TZDBHKIEJBVINX-CBAPKCEASA-N	0	0	188.223	0.480	10	30		ACEERN
CNC(N=N)NCc1ccccc1C	104551332	573004945	/nfs/dbraw/zinc/00/49/45/573004945.db2.gz	APIWRBJWVGBSJZ-UHFFFAOYSA-N	0	0	192.266	0.534	10	30		ACEERN
C/C(=N\O)[C@@H](C)SC(=S)NN	104549944	573004996	/nfs/dbraw/zinc/00/49/96/573004996.db2.gz	KLGJHEPZEZYCIP-QKNIHBTKSA-N	0	0	193.297	0.706	10	30		ACEERN
C=C(C)[C@H](O)[C@H](C)C(=O)N(C)OC	308231902	573005031	/nfs/dbraw/zinc/00/50/31/573005031.db2.gz	TWMYUMNKYDHPGY-YUMQZZPRSA-N	0	0	187.239	0.579	10	30		ACEERN
C=C[C@H](C)[N@@H+]1C[C@H](OC)[C@H](C(=O)[O-])C1	690113432	573005864	/nfs/dbraw/zinc/00/58/64/573005864.db2.gz	RUMWFNYWOQWSAI-YIZRAAEISA-N	0	0	199.250	0.592	10	30		ACEERN
COC(=O)c1cccnc1NCC#N	259307551	573005109	/nfs/dbraw/zinc/00/51/09/573005109.db2.gz	CFPKWMHXSZRLJG-UHFFFAOYSA-N	0	0	191.190	0.804	10	30		ACEERN
CC1=C(N)C(=O)CCC1	104554572	573005110	/nfs/dbraw/zinc/00/51/10/573005110.db2.gz	SCEFLVFGDPAWRD-UHFFFAOYSA-N	0	0	125.171	0.972	10	30		ACEERN
C=C[C@H](C)OC(=O)c1cnn(C)n1	308220412	573005160	/nfs/dbraw/zinc/00/51/60/573005160.db2.gz	BVBDNJRWUBJPLU-LURJTMIESA-N	0	0	181.195	0.546	10	30		ACEERN
N#C[C@@H]1COCCN1C1CCOCC1	259552508	573005289	/nfs/dbraw/zinc/00/52/89/573005289.db2.gz	DLSCYYTYOXCQDX-SNVBAGLBSA-N	0	0	196.250	0.390	10	30		ACEERN
CS/C(=N\C#N)N1CCC(O)CC1	141750097	573005327	/nfs/dbraw/zinc/00/53/27/573005327.db2.gz	IIUQAKYRPSQDCU-NTMALXAHSA-N	0	0	199.279	0.643	10	30		ACEERN
[NH3+][C@H](CCCCS)C(=O)[O-]	113490200	573005450	/nfs/dbraw/zinc/00/54/50/573005450.db2.gz	HBMWPJLCTYKAGL-RXMQYKEDSA-N	0	0	163.242	0.498	10	30		ACEERN
C=C[C@]([NH3+])(CC)C(=O)[O-]	104557274	573005549	/nfs/dbraw/zinc/00/55/49/573005549.db2.gz	MLSLWIVMKIFJQV-LURJTMIESA-N	0	0	129.159	0.365	10	30		ACEERN
Cc1nc(C[C@H](N)C#N)ns1	259598364	573005599	/nfs/dbraw/zinc/00/55/99/573005599.db2.gz	GJIFKCYBXOWREX-YFKPBYRVSA-N	0	0	168.225	0.240	10	30		ACEERN
C/C(=C\C#CC#C/C=C(\C)CO)CO	308473466	573005625	/nfs/dbraw/zinc/00/56/25/573005625.db2.gz	RJZNXUZKEAKUPZ-MKICQXMISA-N	0	0	190.242	0.870	10	30		ACEERN
CCOC(=O)[C@]1(C)O[C@@H]1CCCO	308231939	573005717	/nfs/dbraw/zinc/00/57/17/573005717.db2.gz	TZDBHKIEJBVINX-VXNVDRBHSA-N	0	0	188.223	0.480	10	30		ACEERN
C[C@H](NC(=O)NCCC#N)C1CC1	308220452	573005769	/nfs/dbraw/zinc/00/57/69/573005769.db2.gz	BVWDKSSEBABNBH-ZETCQYMHSA-N	0	0	181.239	0.998	10	30		ACEERN
CC(C)=NC(=S)NN	104556138	573005824	/nfs/dbraw/zinc/00/58/24/573005824.db2.gz	OXWRCDIIMHIGLU-UHFFFAOYSA-N	0	0	131.204	0.215	10	30		ACEERN
C[C@@]1(O)CCN(C(=O)C2(C#N)CC2)C1	235431857	573005826	/nfs/dbraw/zinc/00/58/26/573005826.db2.gz	XJYOCALYXMAUOC-SECBINFHSA-N	0	0	194.234	0.273	10	30		ACEERN
C=CC[N@H+]1CC[C@](O)(CC(=O)[O-])C1	259305979	573005932	/nfs/dbraw/zinc/00/59/32/573005932.db2.gz	VMLJPPKKJFPKIX-VIFPVBQESA-N	0	0	185.223	0.084	10	30		ACEERN
COCCNN=C(C)[C@@H]1CCOC1	308472729	573006195	/nfs/dbraw/zinc/00/61/95/573006195.db2.gz	LABRCJWLACQZHV-SECBINFHSA-N	0	0	186.255	0.635	10	30		ACEERN
CN(CC=NO)C[C@H]1CCCCO1	714617236	573006234	/nfs/dbraw/zinc/00/62/34/573006234.db2.gz	SIXVESQMWJMWBS-SECBINFHSA-N	0	0	186.255	0.947	10	30		ACEERN
C=CC#CCOC(=O)/C=C/C#CCO	223858265	573006355	/nfs/dbraw/zinc/00/63/55/573006355.db2.gz	NQONTNVCTANTOQ-VMPITWQZSA-N	0	0	190.198	0.271	10	30		ACEERN
CNC(N=N)NCc1ccccc1F	104551340	573006415	/nfs/dbraw/zinc/00/64/15/573006415.db2.gz	FTTZOQOXXYNUPE-UHFFFAOYSA-N	0	0	196.229	0.364	10	30		ACEERN
C#C[C@@H](O)[C@H](CCCC)C(=O)OC	224333821	573006520	/nfs/dbraw/zinc/00/65/20/573006520.db2.gz	SQEFBIPMLVMLHF-DTWKUNHWSA-N	0	0	184.235	0.960	10	30		ACEERN
Cc1ncnc2c1CCN[C@@H]2C#N	259598583	573006802	/nfs/dbraw/zinc/00/68/02/573006802.db2.gz	GMIACBNCTQAMBI-MRVPVSSYSA-N	0	0	174.207	0.495	10	30		ACEERN
CCN1[C@](C)(C(N)=O)CC[C@]1(C)C#N	238251634	573006855	/nfs/dbraw/zinc/00/68/55/573006855.db2.gz	DTMQVOSVJGZVKH-ZJUUUORDSA-N	0	0	195.266	0.628	10	30		ACEERN
C=C[C@H](O)[C@H](C)OCOCCOC	308222484	573006862	/nfs/dbraw/zinc/00/68/62/573006862.db2.gz	OWDWDZFJPSNMFY-IUCAKERBSA-N	0	0	190.239	0.559	10	30		ACEERN
C/C(CO)=N\O[C@H]1CCCCO1	113478017	573006872	/nfs/dbraw/zinc/00/68/72/573006872.db2.gz	BKAIZFPJVIVYID-INTFFVIUSA-N	0	0	173.212	0.898	10	30		ACEERN
C=C[C@H](COC)NC(=O)[C@@H]1CCO1	308221481	573007031	/nfs/dbraw/zinc/00/70/31/573007031.db2.gz	CRHZORWSOMBJJS-SFYZADRCSA-N	0	0	185.223	0.093	10	30		ACEERN
NC1=C(O)CCC1=O	104555359	573007103	/nfs/dbraw/zinc/00/71/03/573007103.db2.gz	BNEMVGOLRDWNEG-UHFFFAOYSA-N	0	0	113.116	0.078	10	30		ACEERN
CCCNC(N=N)NCCC	104548454	573007148	/nfs/dbraw/zinc/00/71/48/573007148.db2.gz	GDWKMYUQJAOYJG-UHFFFAOYSA-N	0	0	158.249	0.215	10	30		ACEERN
CC1=C2CC(CO)(CO)C[C@@H]2CC1=O	238251375	573007166	/nfs/dbraw/zinc/00/71/66/573007166.db2.gz	RZWAROAOFLHJDC-QMMMGPOBSA-N	0	0	196.246	0.657	10	30		ACEERN
C=C[C@H](C)[N@H+]1C[C@H](C(=O)[O-])[C@@H](OC)C1	690113424	573007171	/nfs/dbraw/zinc/00/71/71/573007171.db2.gz	RUMWFNYWOQWSAI-CIUDSAMLSA-N	0	0	199.250	0.592	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)N[C@@H](C)CO	308221544	573007234	/nfs/dbraw/zinc/00/72/34/573007234.db2.gz	CHUUWQOACXTMOX-CIUDSAMLSA-N	0	0	185.267	0.942	10	30		ACEERN
Cc1cc(CCC(=O)C#N)n(C)n1	259598482	573008633	/nfs/dbraw/zinc/00/86/33/573008633.db2.gz	GKZDBGMWQKJZAY-UHFFFAOYSA-N	0	0	177.207	0.754	10	30		ACEERN
C=C[C@H](C)[N@@H+]1C[C@@H](OC)[C@H](C(=O)[O-])C1	690113428	573008639	/nfs/dbraw/zinc/00/86/39/573008639.db2.gz	RUMWFNYWOQWSAI-DJLDLDEBSA-N	0	0	199.250	0.592	10	30		ACEERN
C=CCOC(=O)[C@H]1CCC(=O)N1C	308222444	573007501	/nfs/dbraw/zinc/00/75/01/573007501.db2.gz	DFWSCQDGFLCOBO-SSDOTTSWSA-N	0	0	183.207	0.336	10	30		ACEERN
CC1=C2CCC(=O)N2CCC1=O	238251510	573007673	/nfs/dbraw/zinc/00/76/73/573007673.db2.gz	QSWPMBZIDWSOSV-UHFFFAOYSA-N	0	0	165.192	0.856	10	30		ACEERN
Cc1cc(C(=O)N(C)CC#N)n(C)n1	82367196	573007709	/nfs/dbraw/zinc/00/77/09/573007709.db2.gz	BXKNZWOWTWHUSV-UHFFFAOYSA-N	0	0	192.222	0.324	10	30		ACEERN
C#CCCNC(=O)CCC(C)(C)O	308221988	573007713	/nfs/dbraw/zinc/00/77/13/573007713.db2.gz	CLZYJXVLQKOPRQ-UHFFFAOYSA-N	0	0	183.251	0.677	10	30		ACEERN
CC[C@H](CO)NC(=O)C[C@@H](C)C#N	308222364	573007901	/nfs/dbraw/zinc/00/79/01/573007901.db2.gz	LVXXXJJJNLNXBR-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C#CCCC(=O)N[C@H](C#N)COC	308222442	573008015	/nfs/dbraw/zinc/00/80/15/573008015.db2.gz	DFONWGMLYNJFDX-MRVPVSSYSA-N	0	0	180.207	0.055	10	30		ACEERN
C=CCCCC[NH2+]C[C@@H](N)C(=O)[O-]	308221429	573009234	/nfs/dbraw/zinc/00/92/34/573009234.db2.gz	OHXPVELFYFWHBC-MRVPVSSYSA-N	0	0	186.255	0.344	10	30		ACEERN
C#CCN(CC#CC)S(=O)(=O)CC	308220908	573008078	/nfs/dbraw/zinc/00/80/78/573008078.db2.gz	CITHOUHPOXNZSN-UHFFFAOYSA-N	0	0	199.275	0.295	10	30		ACEERN
CCCCN1CCN(C)C[C@@H]1C#N	690114382	573008135	/nfs/dbraw/zinc/00/81/35/573008135.db2.gz	JATDLWSQVXNPOK-JTQLQIEISA-N	0	0	181.283	0.926	10	30		ACEERN
C[C@@H](C#N)N1C(=O)N=C2CN(C)CC21	259598737	573008176	/nfs/dbraw/zinc/00/81/76/573008176.db2.gz	FZPBERUOHFJHDN-LURJTMIESA-N	0	0	192.222	0.619	10	30		ACEERN
C[C@](O)(C=O)Cc1ccccc1O	257922382	573008207	/nfs/dbraw/zinc/00/82/07/573008207.db2.gz	RRRRSQHZCIDOGI-SNVBAGLBSA-N	0	0	180.203	0.885	10	30		ACEERN
CC[C@@H](C#N)N1CC[C@@H](O)C1	85418307	573008236	/nfs/dbraw/zinc/00/82/36/573008236.db2.gz	UBXVRRYDKXUGDA-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
CN(C)c1nc(N=[N+]=[N-])nc(NN)n1	104554935	573008305	/nfs/dbraw/zinc/00/83/05/573008305.db2.gz	XMSLMONLVMGKMQ-UHFFFAOYSA-N	0	0	195.190	0.165	10	30		ACEERN
C=C(C)CN(CC)C(=O)NCCO	308221512	573008317	/nfs/dbraw/zinc/00/83/17/573008317.db2.gz	LKPPVPOOVPSENN-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H]1CO	85397062	573009194	/nfs/dbraw/zinc/00/91/94/573009194.db2.gz	WYTFAKCOWZQGTQ-SFYZADRCSA-N	0	0	154.213	0.355	10	30		ACEERN
C/C(=N/NC(=S)NN)C(C)C	104551380	573008473	/nfs/dbraw/zinc/00/84/73/573008473.db2.gz	LIVBPVAOYYDAEA-UITAMQMPSA-N	0	0	174.273	0.356	10	30		ACEERN
Cc1ncnc2c1CCN[C@H]2C#N	259598586	573008543	/nfs/dbraw/zinc/00/85/43/573008543.db2.gz	GMIACBNCTQAMBI-QMMMGPOBSA-N	0	0	174.207	0.495	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)N[C@H](C)CO	308221546	573008567	/nfs/dbraw/zinc/00/85/67/573008567.db2.gz	CHUUWQOACXTMOX-DJLDLDEBSA-N	0	0	185.267	0.942	10	30		ACEERN
C[C@H](C#N)CN1CC[C@@H](O)C1	85418189	573008693	/nfs/dbraw/zinc/00/86/93/573008693.db2.gz	ZVAMCEANMVKMSC-HTQZYQBOSA-N	0	0	154.213	0.213	10	30		ACEERN
COC/C=N/O	113430604	573008746	/nfs/dbraw/zinc/00/87/46/573008746.db2.gz	MVCQUSKTBSVSRY-DUXPYHPUSA-N	0	0	89.094	0.093	10	30		ACEERN
CCCCN1CCN(C)C[C@H]1C#N	690114385	573008765	/nfs/dbraw/zinc/00/87/65/573008765.db2.gz	JATDLWSQVXNPOK-SNVBAGLBSA-N	0	0	181.283	0.926	10	30		ACEERN
O=C1C[C@H](O)C=C1Br	196984144	573008832	/nfs/dbraw/zinc/00/88/32/573008832.db2.gz	VPHBHHZFDGNPNW-GSVOUGTGSA-N	0	0	176.997	0.599	10	30		ACEERN
O=CCc1ncc2cccc(O)n12	258221116	573008936	/nfs/dbraw/zinc/00/89/36/573008936.db2.gz	KKRFXAVJZSXARU-UHFFFAOYSA-N	0	0	176.175	0.781	10	30		ACEERN
O=C([O-])C#CC[C@H]1CCC[NH2+]1	258218334	573010003	/nfs/dbraw/zinc/01/00/03/573010003.db2.gz	OMZKKHSYOUUCSB-ZETCQYMHSA-N	0	0	153.181	0.217	10	30		ACEERN
C#C[C@@]1(O)C=CC(=O)C(C)=C1	238252132	573009047	/nfs/dbraw/zinc/00/90/47/573009047.db2.gz	WKESFDJYUGTFPI-SECBINFHSA-N	0	0	148.161	0.436	10	30		ACEERN
CC1(C)C[C@](C)(C#N)NC(=S)N1	238252101	573009140	/nfs/dbraw/zinc/00/91/40/573009140.db2.gz	HCFQDJROXJGGNS-MRVPVSSYSA-N	0	0	183.280	0.915	10	30		ACEERN
CC(=O)C(C)=CN	104558211	573009165	/nfs/dbraw/zinc/00/91/65/573009165.db2.gz	ZFZLYDFIEGUSMZ-ONEGZZNKSA-N	0	0	99.133	0.438	10	30		ACEERN
Cn1nc2c(c1C#N)NCCO2	259598619	573009305	/nfs/dbraw/zinc/00/93/05/573009305.db2.gz	GMOZWDXFUJFWII-UHFFFAOYSA-N	0	0	164.168	0.096	10	30		ACEERN
CC1=C2CC(CO)(CO)C[C@H]2CC1=O	238251385	573009541	/nfs/dbraw/zinc/00/95/41/573009541.db2.gz	RZWAROAOFLHJDC-MRVPVSSYSA-N	0	0	196.246	0.657	10	30		ACEERN
CCN1[C@H](C#N)CCC[C@@H]1C(N)=O	238251644	573009691	/nfs/dbraw/zinc/00/96/91/573009691.db2.gz	UKHFRSKKIOSXEO-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
C#C[C@@H](O)OCCC	238251179	573009729	/nfs/dbraw/zinc/00/97/29/573009729.db2.gz	CNTOPKSMNIMYOT-LURJTMIESA-N	0	0	114.144	0.365	10	30		ACEERN
C=C[C@@H](COC)NC(=O)[C@@H]1CCO1	308221484	573009785	/nfs/dbraw/zinc/00/97/85/573009785.db2.gz	CRHZORWSOMBJJS-YUMQZZPRSA-N	0	0	185.223	0.093	10	30		ACEERN
C=C(COc1cccc[n+]1[O-])OC	308222417	573009902	/nfs/dbraw/zinc/00/99/02/573009902.db2.gz	DDECSMIHXHJVMR-UHFFFAOYSA-N	0	0	181.191	0.859	10	30		ACEERN
C#CCN(CC#C)C(=O)NCCC	308221334	573009977	/nfs/dbraw/zinc/00/99/77/573009977.db2.gz	LGCVWWAORIEVOC-UHFFFAOYSA-N	0	0	178.235	0.674	10	30		ACEERN
C[C@H](C#N)N1C(=O)N=C2CN(C)CC21	259598738	573010044	/nfs/dbraw/zinc/01/00/44/573010044.db2.gz	FZPBERUOHFJHDN-ZCFIWIBFSA-N	0	0	192.222	0.619	10	30		ACEERN
C#CCN(CC#C)Cc1ncc[nH]1	308221498	573010061	/nfs/dbraw/zinc/01/00/61/573010061.db2.gz	CRWMOORXOJWMDH-UHFFFAOYSA-N	0	0	173.219	0.478	10	30		ACEERN
CCC[C@@H](O)C#CC#CC(C)(C)O	238252279	573010316	/nfs/dbraw/zinc/01/03/16/573010316.db2.gz	WNTXUKFKOLZSBV-SNVBAGLBSA-N	0	0	180.247	0.925	10	30		ACEERN
Cc1cc(C(=O)NC(C)(C)C#N)[nH]n1	259577163	573010576	/nfs/dbraw/zinc/01/05/76/573010576.db2.gz	FEMUGFOIVIAJCI-UHFFFAOYSA-N	0	0	192.222	0.750	10	30		ACEERN
C=CCCN1CCN(C)C[C@@H]1C#N	690115629	573010564	/nfs/dbraw/zinc/01/05/64/573010564.db2.gz	PSJXUIIFRFTXOQ-JTQLQIEISA-N	0	0	179.267	0.702	10	30		ACEERN
CN1CCc2c(nc[nH]c2=O)[C@H]1C#N	259598770	573010599	/nfs/dbraw/zinc/01/05/99/573010599.db2.gz	GAKROVOWPCMSBI-SSDOTTSWSA-N	0	0	190.206	0.235	10	30		ACEERN
C=C(CO)[C@@H]1CCCS(=O)(=O)C1	258221829	573010716	/nfs/dbraw/zinc/01/07/16/573010716.db2.gz	OYZMDPNBUWKUGF-MRVPVSSYSA-N	0	0	190.264	0.360	10	30		ACEERN
C=C(C)C(=O)N1CCCC[C@H]1O	141782054	573010874	/nfs/dbraw/zinc/01/08/74/573010874.db2.gz	WNSSWILLWOCGLZ-MRVPVSSYSA-N	0	0	169.224	0.893	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)N[C@@H](C)CO	308221548	573010990	/nfs/dbraw/zinc/01/09/90/573010990.db2.gz	CHUUWQOACXTMOX-XHNCKOQMSA-N	0	0	185.267	0.942	10	30		ACEERN
C=C(CC=O)COC	258219984	573011899	/nfs/dbraw/zinc/01/18/99/573011899.db2.gz	OQGQGFXEPJXUQE-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
Cc1nc(C#N)nc2[nH]cc(N)c12	259308786	573011022	/nfs/dbraw/zinc/01/10/22/573011022.db2.gz	JFBCHVSTQACENP-UHFFFAOYSA-N	0	0	173.179	0.720	10	30		ACEERN
CC(=N)NCl	104564228	573011073	/nfs/dbraw/zinc/01/10/73/573011073.db2.gz	AJLZOISCFJXIDS-UHFFFAOYSA-N	0	0	92.529	0.517	10	30		ACEERN
CC(C)(F)[C@H](N)C#N	104564214	573011079	/nfs/dbraw/zinc/01/10/79/573011079.db2.gz	YOXOCQAYQCFTTK-SCSAIBSYSA-N	0	0	116.139	0.585	10	30		ACEERN
Cc1ncnc2c1c(N)c(C#N)n2C	259308486	573011096	/nfs/dbraw/zinc/01/10/96/573011096.db2.gz	JCHYKVOQGFQKKS-UHFFFAOYSA-N	0	0	187.206	0.731	10	30		ACEERN
COc1ccc(N[C@H](S)NN)cc1	104559891	573011122	/nfs/dbraw/zinc/01/11/22/573011122.db2.gz	NRJLYEXNCUBGMI-QMMMGPOBSA-N	0	0	199.279	0.784	10	30		ACEERN
N=C(NF)C(F)(F)F	104562788	573011148	/nfs/dbraw/zinc/01/11/48/573011148.db2.gz	BFBKXGIHBUEOSB-UHFFFAOYSA-N	0	0	130.044	0.790	10	30		ACEERN
CCC[C@@H](O)C#CCC=O	238252648	573011695	/nfs/dbraw/zinc/01/16/95/573011695.db2.gz	ZITLIYYMJKDYOH-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
C=C[C@H](O)[C@@H](C)OCOCCOC	308222479	573011725	/nfs/dbraw/zinc/01/17/25/573011725.db2.gz	OWDWDZFJPSNMFY-BDAKNGLRSA-N	0	0	190.239	0.559	10	30		ACEERN
CCC[C@@H](O)C#C/C=C/CO	238253039	573011745	/nfs/dbraw/zinc/01/17/45/573011745.db2.gz	WWBCKOWSMGCCOR-HYYFJVDXSA-N	0	0	154.209	0.699	10	30		ACEERN
N#CCC[C@@H]1COC[C@H]1O	259594961	573011778	/nfs/dbraw/zinc/01/17/78/573011778.db2.gz	LSKYUHPKRUQGAQ-RNFRBKRXSA-N	0	0	141.170	0.297	10	30		ACEERN
C=CCCCNC(=O)CN1CCC1	308221872	573011816	/nfs/dbraw/zinc/01/18/16/573011816.db2.gz	CVUQPTVVZUTWMO-UHFFFAOYSA-N	0	0	182.267	0.775	10	30		ACEERN
C=CCCCC[NH2+]C[C@H](N)C(=O)[O-]	308221438	573011853	/nfs/dbraw/zinc/01/18/53/573011853.db2.gz	OHXPVELFYFWHBC-QMMMGPOBSA-N	0	0	186.255	0.344	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H]1CO	85397079	573011925	/nfs/dbraw/zinc/01/19/25/573011925.db2.gz	ILLZOJRJYLXDFH-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
C#CCONCc1ccnc(C)n1	308474796	573012240	/nfs/dbraw/zinc/01/22/40/573012240.db2.gz	LQXKFAACFHSKBV-UHFFFAOYSA-N	0	0	177.207	0.439	10	30		ACEERN
Cc1snc(N)c1C#N	104564821	573012275	/nfs/dbraw/zinc/01/22/75/573012275.db2.gz	IVKVKKNYBVOYEK-UHFFFAOYSA-N	0	0	139.183	0.905	10	30		ACEERN
N#CCC[C@H]1COC[C@H]1O	259594959	573012309	/nfs/dbraw/zinc/01/23/09/573012309.db2.gz	LSKYUHPKRUQGAQ-NKWVEPMBSA-N	0	0	141.170	0.297	10	30		ACEERN
CCN(C#N)CCC#N	113514472	573012311	/nfs/dbraw/zinc/01/23/11/573012311.db2.gz	DDPBVKMOYBGTNI-UHFFFAOYSA-N	0	0	123.159	0.703	10	30		ACEERN
C[C@@H](C#N)CN1CC[C@@H](O)C1	85418190	573012333	/nfs/dbraw/zinc/01/23/33/573012333.db2.gz	ZVAMCEANMVKMSC-JGVFFNPUSA-N	0	0	154.213	0.213	10	30		ACEERN
CC1(C=O)N=N1	238253316	573012337	/nfs/dbraw/zinc/01/23/37/573012337.db2.gz	XRBMUFWLNFARKV-UHFFFAOYSA-N	0	0	84.078	0.367	10	30		ACEERN
CCOC1=CC(=O)C[C@H](CO)C1	238253395	573012372	/nfs/dbraw/zinc/01/23/72/573012372.db2.gz	UUQQHYYVJOCBJM-ZETCQYMHSA-N	0	0	170.208	0.878	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H]1CO	85397060	573012650	/nfs/dbraw/zinc/01/26/50/573012650.db2.gz	WYTFAKCOWZQGTQ-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
CN(C)Cc1cnc(C#N)o1	259595383	573012769	/nfs/dbraw/zinc/01/27/69/573012769.db2.gz	CFXHLMPIVPKWRR-UHFFFAOYSA-N	0	0	151.169	0.608	10	30		ACEERN
COc1ccc(N[C@@H](S)NN)cc1	104559895	573012806	/nfs/dbraw/zinc/01/28/06/573012806.db2.gz	NRJLYEXNCUBGMI-MRVPVSSYSA-N	0	0	199.279	0.784	10	30		ACEERN
C/C(=N/C(=S)NN)c1ccco1	104558582	573012875	/nfs/dbraw/zinc/01/28/75/573012875.db2.gz	KJSOMLIWUJOSOL-UITAMQMPSA-N	0	0	183.236	0.837	10	30		ACEERN
N#CCC[C@H]1COC[C@@H]1O	259594958	573012877	/nfs/dbraw/zinc/01/28/77/573012877.db2.gz	LSKYUHPKRUQGAQ-BQBZGAKWSA-N	0	0	141.170	0.297	10	30		ACEERN
CCOC1=CC(=O)C[C@H](C(=O)NC)C1	238253364	573012883	/nfs/dbraw/zinc/01/28/83/573012883.db2.gz	CQNJSCFFRWTFHI-ZETCQYMHSA-N	0	0	197.234	0.632	10	30		ACEERN
C=CC[C@H](C#N)C(N)=O	104560572	573013071	/nfs/dbraw/zinc/01/30/71/573013071.db2.gz	ZNVSJJPNWFAKKK-RXMQYKEDSA-N	0	0	124.143	0.188	10	30		ACEERN
C/C(=N/C(=S)NN)c1ccccn1	104558592	573013001	/nfs/dbraw/zinc/01/30/01/573013001.db2.gz	LCTOAWHCCPPMLI-WDZFZDKYSA-N	0	0	194.263	0.639	10	30		ACEERN
C=C(C)[C@H](O)C[C@@H](O)[C@H](O)C(C)C	308222568	573013010	/nfs/dbraw/zinc/01/30/10/573013010.db2.gz	OYHXRNOIJIVWOZ-OPRDCNLKSA-N	0	0	188.267	0.691	10	30		ACEERN
CCOC1=CC(=O)C[C@H](C(N)=O)C1	238253371	573013040	/nfs/dbraw/zinc/01/30/40/573013040.db2.gz	OQEVEOOTWIMIRX-LURJTMIESA-N	0	0	183.207	0.371	10	30		ACEERN
CN[C@H](c1cc[nH]c1)C1(C#N)COC1	259311781	573013471	/nfs/dbraw/zinc/01/34/71/573013471.db2.gz	QZLABDLEPTUZQT-SECBINFHSA-N	0	0	191.234	0.815	10	30		ACEERN
Cc1cn2c(n1)C[C@H](C#N)C2	259595444	573013475	/nfs/dbraw/zinc/01/34/75/573013475.db2.gz	CHMKGVWTWJJDTH-SSDOTTSWSA-N	0	0	147.181	0.887	10	30		ACEERN
CCOC(=O)C1=CN2CCC[C@@H]2C1=O	238252504	573013291	/nfs/dbraw/zinc/01/32/91/573013291.db2.gz	JPCVNGWWVSAJJH-MRVPVSSYSA-N	0	0	195.218	0.481	10	30		ACEERN
Cc1ncc2c(C#N)onc2n1	259595400	573013408	/nfs/dbraw/zinc/01/34/08/573013408.db2.gz	CGIWANKFQTYQMB-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
CCOC1=CC(=O)C[C@@H](CO)C1	238253330	573013421	/nfs/dbraw/zinc/01/34/21/573013421.db2.gz	UUQQHYYVJOCBJM-SSDOTTSWSA-N	0	0	170.208	0.878	10	30		ACEERN
Cc1cn2c(n1)C[C@@H](C#N)C2	259595447	573013429	/nfs/dbraw/zinc/01/34/29/573013429.db2.gz	CHMKGVWTWJJDTH-ZETCQYMHSA-N	0	0	147.181	0.887	10	30		ACEERN
COCOC[C@@H]1C[C@H](O)[C@@H]2O[C@@H]2C1	308223301	573013486	/nfs/dbraw/zinc/01/34/86/573013486.db2.gz	PKXGLOQNODDAGZ-XAVMHZPKSA-N	0	0	188.223	0.145	10	30		ACEERN
CC(C)(F)[C@@H](N)C#N	104564217	573013803	/nfs/dbraw/zinc/01/38/03/573013803.db2.gz	YOXOCQAYQCFTTK-BYPYZUCNSA-N	0	0	116.139	0.585	10	30		ACEERN
C#CC[C@H]1C=C(C)C(=O)NC1=O	238253296	573013711	/nfs/dbraw/zinc/01/37/11/573013711.db2.gz	SXXNKWMWXXVFQZ-ZETCQYMHSA-N	0	0	163.176	0.229	10	30		ACEERN
COc1ccccc1N[C@@H](S)NN	104559876	573013718	/nfs/dbraw/zinc/01/37/18/573013718.db2.gz	FZROQMGUMSOMCL-MRVPVSSYSA-N	0	0	199.279	0.784	10	30		ACEERN
C=CC[C@@H](C#N)C(N)=O	104560568	573013736	/nfs/dbraw/zinc/01/37/36/573013736.db2.gz	ZNVSJJPNWFAKKK-YFKPBYRVSA-N	0	0	124.143	0.188	10	30		ACEERN
CCN1[C@](C)(C#N)CC[C@@]1(C)C(N)=O	238252561	573013740	/nfs/dbraw/zinc/01/37/40/573013740.db2.gz	DTMQVOSVJGZVKH-UWVGGRQHSA-N	0	0	195.266	0.628	10	30		ACEERN
CCC[C@@H](O)C#CN1CCOC1=O	238252821	573013839	/nfs/dbraw/zinc/01/38/39/573013839.db2.gz	OHBDHSNGFQIFDI-MRVPVSSYSA-N	0	0	183.207	0.561	10	30		ACEERN
C#CC(CC)(CC)NC(=O)COC	308223382	573013951	/nfs/dbraw/zinc/01/39/51/573013951.db2.gz	MDNYHWTYLJKNTL-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
CCCn1ncnc1[C@](C)(O)C=O	308224794	573013973	/nfs/dbraw/zinc/01/39/73/573013973.db2.gz	QDOFAMAMIMNFIY-MRVPVSSYSA-N	0	0	183.211	0.095	10	30		ACEERN
CCC[C@@H](O)C#CC1(C)OCCO1	238252456	573014005	/nfs/dbraw/zinc/01/40/05/573014005.db2.gz	PBMGXBWRXATRKD-SECBINFHSA-N	0	0	184.235	0.914	10	30		ACEERN
CC(C)=C(CC#N)NN	104559791	573014016	/nfs/dbraw/zinc/01/40/16/573014016.db2.gz	UMABIDCMVBNZOV-UHFFFAOYSA-N	0	0	125.175	0.657	10	30		ACEERN
COCOC[C@@H]1C[C@H](O)[C@H]2O[C@H]2C1	308223298	573014018	/nfs/dbraw/zinc/01/40/18/573014018.db2.gz	PKXGLOQNODDAGZ-RYPBNFRJSA-N	0	0	188.223	0.145	10	30		ACEERN
CCN1C(=O)[C@H]2C=CC(=O)C[C@H]2C1=O	238253411	573015126	/nfs/dbraw/zinc/01/51/26/573015126.db2.gz	KOFZBAGKOWDILQ-JGVFFNPUSA-N	0	0	193.202	0.137	10	30		ACEERN
COC(=O)C[C@H]1CCC(=NN)[C@@H]1C	308475626	573014677	/nfs/dbraw/zinc/01/46/77/573014677.db2.gz	LVOAWYZKGJCJLX-RNFRBKRXSA-N	0	0	184.239	0.910	10	30		ACEERN
CCCC(=O)C=CN	104560285	573014803	/nfs/dbraw/zinc/01/48/03/573014803.db2.gz	QEGUKQXXTWMZNU-PLNGDYQASA-N	0	0	113.160	0.828	10	30		ACEERN
CC(C)Nc1nc(N)[n-]c(=O)c1C#N	247991759	573014813	/nfs/dbraw/zinc/01/48/13/573014813.db2.gz	KRJZBIFDXIVLJP-UHFFFAOYSA-N	0	0	193.210	0.456	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@H](CC)OC	308223413	573014816	/nfs/dbraw/zinc/01/48/16/573014816.db2.gz	MEIVQYYUEXUBCX-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
CS(=O)(=O)OCC1(C#N)CC1	113635225	573014874	/nfs/dbraw/zinc/01/48/74/573014874.db2.gz	QCIKJNCYPRDVQN-UHFFFAOYSA-N	0	0	175.209	0.266	10	30		ACEERN
CCOC1=CC(=O)C[C@H]1O	238253413	573014973	/nfs/dbraw/zinc/01/49/73/573014973.db2.gz	LMTXPULFGFNHGZ-ZCFIWIBFSA-N	0	0	142.154	0.241	10	30		ACEERN
Cc1ncc2noc(C#N)c2n1	259595450	573014997	/nfs/dbraw/zinc/01/49/97/573014997.db2.gz	CHNHNHGYAUUCTD-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
NC(=O)/N=C/c1ccco1	104560436	573015122	/nfs/dbraw/zinc/01/51/22/573015122.db2.gz	HRKQMEWNRCWNKV-XBXARRHUSA-N	0	0	138.126	0.777	10	30		ACEERN
CCOC1=CC(=O)CCCN1	238253232	573015134	/nfs/dbraw/zinc/01/51/34/573015134.db2.gz	JRNLVXGYSXRGNK-UHFFFAOYSA-N	0	0	155.197	0.817	10	30		ACEERN
CCCn1ncnc1[C@@](C)(O)C=O	308224795	573015153	/nfs/dbraw/zinc/01/51/53/573015153.db2.gz	QDOFAMAMIMNFIY-QMMMGPOBSA-N	0	0	183.211	0.095	10	30		ACEERN
CC#C[C@@H](O)CC(=O)OCC	238253208	573015234	/nfs/dbraw/zinc/01/52/34/573015234.db2.gz	GBJPIKIFMZYRRJ-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
CC(C)c1ncn(CC[C@H](N)C#N)n1	308475827	573015242	/nfs/dbraw/zinc/01/52/42/573015242.db2.gz	KNIYSJHFLDVHMJ-QMMMGPOBSA-N	0	0	193.254	0.642	10	30		ACEERN
C=C[C@H]1OC(C)(C)C[C@@]1(C=O)CO	238252925	573015251	/nfs/dbraw/zinc/01/52/51/573015251.db2.gz	UYVDLELSHYMOKU-PSASIEDQSA-N	0	0	184.235	0.918	10	30		ACEERN
C=CC[C@@H](C)NC(=O)c1cc(N)on1	308479883	573015415	/nfs/dbraw/zinc/01/54/15/573015415.db2.gz	MASAPXIJVLHPKG-ZCFIWIBFSA-N	0	0	195.222	0.951	10	30		ACEERN
C[C@](O)(C=O)c1ncn(CC2CC2)n1	714789486	573015562	/nfs/dbraw/zinc/01/55/62/573015562.db2.gz	AFPNLASPXLVMFT-VIFPVBQESA-N	0	0	195.222	0.095	10	30		ACEERN
C[C@@H](C#N)OC(=O)CCC(C)(C)O	308223608	573015567	/nfs/dbraw/zinc/01/55/67/573015567.db2.gz	DACSBSMLGBDFJC-ZETCQYMHSA-N	0	0	185.223	0.993	10	30		ACEERN
C[C@H](C#N)OC(=O)CCC(C)(C)O	308223605	573015585	/nfs/dbraw/zinc/01/55/85/573015585.db2.gz	DACSBSMLGBDFJC-SSDOTTSWSA-N	0	0	185.223	0.993	10	30		ACEERN
COc1cccc(N[C@@H](S)NN)c1	104559886	573015618	/nfs/dbraw/zinc/01/56/18/573015618.db2.gz	DRINGBNOPJFJDB-MRVPVSSYSA-N	0	0	199.279	0.784	10	30		ACEERN
CCOC1=CC(=O)C[C@@H]1O	238253356	573015633	/nfs/dbraw/zinc/01/56/33/573015633.db2.gz	LMTXPULFGFNHGZ-LURJTMIESA-N	0	0	142.154	0.241	10	30		ACEERN
CCOC(=O)C1=CN2CCC[C@H]2C1=O	238252514	573015731	/nfs/dbraw/zinc/01/57/31/573015731.db2.gz	JPCVNGWWVSAJJH-QMMMGPOBSA-N	0	0	195.218	0.481	10	30		ACEERN
N#CCC[C@@H]1COC[C@@H]1O	259594963	573015825	/nfs/dbraw/zinc/01/58/25/573015825.db2.gz	LSKYUHPKRUQGAQ-RQJHMYQMSA-N	0	0	141.170	0.297	10	30		ACEERN
C=C[C@@H]1OC(C)(C)C[C@@]1(C=O)CO	238252934	573015840	/nfs/dbraw/zinc/01/58/40/573015840.db2.gz	UYVDLELSHYMOKU-WCBMZHEXSA-N	0	0	184.235	0.918	10	30		ACEERN
C#CCC(=O)N(C)OC	141799990	573015855	/nfs/dbraw/zinc/01/58/55/573015855.db2.gz	MXHHTIQXKIMAEQ-UHFFFAOYSA-N	0	0	127.143	0.030	10	30		ACEERN
CCOC1=CC(=O)C[C@@H](C(=O)NC)C1	238253289	573015911	/nfs/dbraw/zinc/01/59/11/573015911.db2.gz	CQNJSCFFRWTFHI-SSDOTTSWSA-N	0	0	197.234	0.632	10	30		ACEERN
CCOC1=CC(=O)C[C@@H](C(N)=O)C1	238253300	573015928	/nfs/dbraw/zinc/01/59/28/573015928.db2.gz	OQEVEOOTWIMIRX-ZCFIWIBFSA-N	0	0	183.207	0.371	10	30		ACEERN
CCN(CC#N)C(=O)C1CC(=O)C1	308475628	573015929	/nfs/dbraw/zinc/01/59/29/573015929.db2.gz	LVOCRDXSCMOQAA-UHFFFAOYSA-N	0	0	180.207	0.338	10	30		ACEERN
C=C(CCCO)CC(=O)OC	258227935	573015967	/nfs/dbraw/zinc/01/59/67/573015967.db2.gz	PIBOASIOFYUUCF-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
C[C@H](C#N)COC(=O)c1csnn1	308223033	573016031	/nfs/dbraw/zinc/01/60/31/573016031.db2.gz	CXDYMKAUDNBNQC-RXMQYKEDSA-N	0	0	197.219	0.855	10	30		ACEERN
C=C(C)C(=O)N1CCCC[C@@H]1O	141781850	573016097	/nfs/dbraw/zinc/01/60/97/573016097.db2.gz	WNSSWILLWOCGLZ-QMMMGPOBSA-N	0	0	169.224	0.893	10	30		ACEERN
COC(=O)/C=C\[C@]1(C)O[C@H]1C=O	224386714	573016149	/nfs/dbraw/zinc/01/61/49/573016149.db2.gz	ZMJIESXSVAFQGH-PSRRGWBLSA-N	0	0	170.164	0.072	10	30		ACEERN
C[C@H]1SCC[C@@]1(C#N)OCCO	235680433	573016361	/nfs/dbraw/zinc/01/63/61/573016361.db2.gz	VMJJTIGLFKXRCV-SFYZADRCSA-N	0	0	187.264	0.783	10	30		ACEERN
C=CC[C@H](C)NC(=O)c1cc(N)on1	308479882	573016377	/nfs/dbraw/zinc/01/63/77/573016377.db2.gz	MASAPXIJVLHPKG-LURJTMIESA-N	0	0	195.222	0.951	10	30		ACEERN
C[C@@](O)(C=O)c1ncn(CC2CC2)n1	714789485	573016592	/nfs/dbraw/zinc/01/65/92/573016592.db2.gz	AFPNLASPXLVMFT-SECBINFHSA-N	0	0	195.222	0.095	10	30		ACEERN
COC(=O)C[C@H]1CCC(=NN)[C@H]1C	308475625	573016677	/nfs/dbraw/zinc/01/66/77/573016677.db2.gz	LVOAWYZKGJCJLX-NKWVEPMBSA-N	0	0	184.239	0.910	10	30		ACEERN
C[C@@H](CC#N)N1CCCNC(=O)C1	82382883	573016995	/nfs/dbraw/zinc/01/69/95/573016995.db2.gz	OUYGCMVZVVJUSJ-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
COc1ncccc1[C@](C)(O)CC=O	308475614	573017085	/nfs/dbraw/zinc/01/70/85/573017085.db2.gz	DPYPIFLZDMCEGL-SNVBAGLBSA-N	0	0	195.218	0.887	10	30		ACEERN
O=C1OCCN1CC[C@H]1CO1	113605852	573017121	/nfs/dbraw/zinc/01/71/21/573017121.db2.gz	VRZVJUUOOHPGOC-LURJTMIESA-N	0	0	157.169	0.228	10	30		ACEERN
CC(C)c1ncn(CC[C@@H](N)C#N)n1	308475820	573017220	/nfs/dbraw/zinc/01/72/20/573017220.db2.gz	KNIYSJHFLDVHMJ-MRVPVSSYSA-N	0	0	193.254	0.642	10	30		ACEERN
CC(N)=CC(=O)C1CC1	104565429	573017234	/nfs/dbraw/zinc/01/72/34/573017234.db2.gz	XUNJKYPEBKMSQE-PLNGDYQASA-N	0	0	125.171	0.828	10	30		ACEERN
Cc1cc(C[C@H](N)C#N)no1	259595490	573017263	/nfs/dbraw/zinc/01/72/63/573017263.db2.gz	CIHNNVYFUILNIQ-LURJTMIESA-N	0	0	151.169	0.376	10	30		ACEERN
CCc1nc(CC#N)c2nncn2n1	82391457	573017522	/nfs/dbraw/zinc/01/75/22/573017522.db2.gz	ATNCFOHMZDNXCV-UHFFFAOYSA-N	0	0	188.194	0.148	10	30		ACEERN
CC1(CCC#N)[C@@H](O)CC[C@@H]1O	238254041	573017643	/nfs/dbraw/zinc/01/76/43/573017643.db2.gz	HCEONXZXKLVDPQ-YUMQZZPRSA-N	0	0	169.224	0.812	10	30		ACEERN
C=C(C)[C@@H](C)C(N)=O	104571509	573017867	/nfs/dbraw/zinc/01/78/67/573017867.db2.gz	LWBALMKJFWPQBS-RXMQYKEDSA-N	0	0	113.160	0.684	10	30	in-vitro	ACEERN
NC(=O)CCCS	104567323	573017873	/nfs/dbraw/zinc/01/78/73/573017873.db2.gz	SLFZWKBTTILTLU-UHFFFAOYSA-N	0	0	119.189	0.182	10	30		ACEERN
CC[C@H](S)C(N)=O	104570753	573017964	/nfs/dbraw/zinc/01/79/64/573017964.db2.gz	NXDSVCJDNFCUBP-VKHMYHEASA-N	0	0	119.189	0.180	10	30		ACEERN
CC1(CC=O)N=N1	238253942	573017972	/nfs/dbraw/zinc/01/79/72/573017972.db2.gz	GFLJNYQMIIBKIE-UHFFFAOYSA-N	0	0	98.105	0.757	10	30		ACEERN
Cc1nc(C#N)sc1CCO	259595592	573018016	/nfs/dbraw/zinc/01/80/16/573018016.db2.gz	GGNMTWYFLVWQQU-UHFFFAOYSA-N	0	0	168.221	0.858	10	30		ACEERN
COC(=O)c1cccnc1CCC=O	238409461	573018024	/nfs/dbraw/zinc/01/80/24/573018024.db2.gz	RVMYCMOXWMFZER-UHFFFAOYSA-N	0	0	193.202	1.000	10	30		ACEERN
Nc1ccc2nnc(CS)n2c1	258526513	573018025	/nfs/dbraw/zinc/01/80/25/573018025.db2.gz	MAVPETRVSVOYBU-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
CCOC(=O)C=C=CC(C)=O	238254100	573018047	/nfs/dbraw/zinc/01/80/47/573018047.db2.gz	KHSMMCSMVPHKLA-UHFFFAOYSA-N	0	0	154.165	0.850	10	30		ACEERN
CCOC1=CC(=O)[C@@H](C)O1	238253558	573018116	/nfs/dbraw/zinc/01/81/16/573018116.db2.gz	KKTHJNPTERERJC-RXMQYKEDSA-N	0	0	142.154	0.852	10	30		ACEERN
Cc1cncnc1OCC#N	259595518	573018125	/nfs/dbraw/zinc/01/81/25/573018125.db2.gz	CIVNHRVEHLXFTM-UHFFFAOYSA-N	0	0	149.153	0.687	10	30		ACEERN
CC1=CC(=O)CN2C(=O)C[C@@H]2O1	238253849	573018131	/nfs/dbraw/zinc/01/81/31/573018131.db2.gz	DVGRLLRXWJYEQD-QMMMGPOBSA-N	0	0	167.164	0.048	10	30		ACEERN
Cc1ncc2onc(C#N)c2n1	259311184	573018223	/nfs/dbraw/zinc/01/82/23/573018223.db2.gz	CKRKYFVWCDEAIX-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
CN[C@@H](c1cc[nH]c1)C1(C#N)COC1	259311794	573018675	/nfs/dbraw/zinc/01/86/75/573018675.db2.gz	QZLABDLEPTUZQT-VIFPVBQESA-N	0	0	191.234	0.815	10	30		ACEERN
CC1=C[C@H](O)C=CC1=O	238253695	573018984	/nfs/dbraw/zinc/01/89/84/573018984.db2.gz	DSLKAGFCRUDIGE-ZCFIWIBFSA-N	0	0	124.139	0.433	10	30		ACEERN
CCC(S)(CC)C(N)=O	104569464	573018368	/nfs/dbraw/zinc/01/83/68/573018368.db2.gz	LQBJPVLMHHWAST-UHFFFAOYSA-N	0	0	147.243	0.960	10	30		ACEERN
CCN(CCO)N=C(C)C	238253755	573018394	/nfs/dbraw/zinc/01/83/94/573018394.db2.gz	UZDPIAIHJSSYMF-UHFFFAOYSA-N	0	0	144.218	0.696	10	30		ACEERN
N#Cc1ccc(NN)cc1C#N	104571233	573018489	/nfs/dbraw/zinc/01/84/89/573018489.db2.gz	SFFFIQJCUCAIFU-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
N#CC(=O)CCc1cc[nH]n1	259595595	573018527	/nfs/dbraw/zinc/01/85/27/573018527.db2.gz	CKCANXQSLXLYKH-UHFFFAOYSA-N	0	0	149.153	0.435	10	30		ACEERN
Cc1cn(C)nc1-c1nc(C#N)c[nH]1	259596045	573018579	/nfs/dbraw/zinc/01/85/79/573018579.db2.gz	DZLVRLVTUBIPOA-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C/C(=N\C(N)=S)N(C)C	104567112	573018649	/nfs/dbraw/zinc/01/86/49/573018649.db2.gz	SZCZDSRYTNGUCJ-QPJJXVBHSA-N	0	0	145.231	0.210	10	30		ACEERN
C=C(COCC)C(=O)OC	113641214	573018845	/nfs/dbraw/zinc/01/88/45/573018845.db2.gz	FKAHXBRRBLPYTM-UHFFFAOYSA-N	0	0	144.170	0.752	10	30		ACEERN
C=C[C@H]1C[C@H]1C(N)=O	104570853	573018912	/nfs/dbraw/zinc/01/89/12/573018912.db2.gz	ISGZCVYHHCGKCK-CRCLSJGQSA-N	0	0	111.144	0.294	10	30		ACEERN
C#Cc1cnc(C(C)(C)O)n1C	141722902	573018929	/nfs/dbraw/zinc/01/89/29/573018929.db2.gz	HZQBFSYEQOWERL-UHFFFAOYSA-N	0	0	164.208	0.629	10	30		ACEERN
CCOCC(=O)C=C(C)N	104569454	573019189	/nfs/dbraw/zinc/01/91/89/573019189.db2.gz	YYGRMKIJLOFXEN-XQRVVYSFSA-N	0	0	143.186	0.455	10	30		ACEERN
C#CCOC(=O)C=C(C)N	104568441	573019206	/nfs/dbraw/zinc/01/92/06/573019206.db2.gz	PPHYUEVQTFLKBA-WAYWQWQTSA-N	0	0	139.154	0.025	10	30		ACEERN
O=C1C=C[C@H]2C=C[C@@H]2C12OCCO2	141708389	573019231	/nfs/dbraw/zinc/01/92/31/573019231.db2.gz	PJTBNDCLFRWRGI-SFYZADRCSA-N	0	0	178.187	0.671	10	30		ACEERN
CC1=CC(=O)C[C@H]2CC(=O)N12	238254174	573019280	/nfs/dbraw/zinc/01/92/80/573019280.db2.gz	KOJFLZYLUXSHHY-LURJTMIESA-N	0	0	151.165	0.464	10	30		ACEERN
CCN1C(=O)[C@H]2C=CC(=O)C[C@@H]2C1=O	238253482	573019896	/nfs/dbraw/zinc/01/98/96/573019896.db2.gz	KOFZBAGKOWDILQ-YUMQZZPRSA-N	0	0	193.202	0.137	10	30		ACEERN
NC(=S)SCC=O	104568376	573019599	/nfs/dbraw/zinc/01/95/99/573019599.db2.gz	PWHVIAKFSFWEFJ-UHFFFAOYSA-N	0	0	135.213	0.162	10	30		ACEERN
NNC(=S)/N=C/c1ccccc1	104566689	573019703	/nfs/dbraw/zinc/01/97/03/573019703.db2.gz	KWUZOQUSYOXKHQ-UXBLZVDNSA-N	0	0	179.248	0.854	10	30		ACEERN
Cc1onc(N2CCOCC2)c1C#N	259595847	573019737	/nfs/dbraw/zinc/01/97/37/573019737.db2.gz	FTUZGJUUEWAVDC-UHFFFAOYSA-N	0	0	193.206	0.691	10	30		ACEERN
CC1C=C=NC(CC[C@@H](C)O)=N1	642826527	573019743	/nfs/dbraw/zinc/01/97/43/573019743.db2.gz	XNFKZFJLAFTRQG-MRVPVSSYSA-N	0	0	165.216	0.662	10	30		ACEERN
C#C[C@@H](O)CCOC(=O)C(C)(C)C	308227273	573019856	/nfs/dbraw/zinc/01/98/56/573019856.db2.gz	RFBWNCRZXGZMFK-MRVPVSSYSA-N	0	0	184.235	0.960	10	30		ACEERN
Cc1cc(C[C@@H](N)C#N)no1	259595492	573020108	/nfs/dbraw/zinc/02/01/08/573020108.db2.gz	CIHNNVYFUILNIQ-ZCFIWIBFSA-N	0	0	151.169	0.376	10	30		ACEERN
CC1=C[C@H](O)[C@H]2C(=O)C=CC(=O)[C@@H]2C1	238254134	573020148	/nfs/dbraw/zinc/02/01/48/573020148.db2.gz	SKPNLUHTDPYWPF-BKDNQFJXSA-N	0	0	192.214	0.638	10	30		ACEERN
C/N=C(\C)C(C)=O	113634306	573020204	/nfs/dbraw/zinc/02/02/04/573020204.db2.gz	OOHOSYBQJASBQW-GQCTYLIASA-N	0	0	99.133	0.666	10	30		ACEERN
COCCCN=NC[C@H]1CCOC1	308484982	573020207	/nfs/dbraw/zinc/02/02/07/573020207.db2.gz	OTDGYBAHJWLZRV-SECBINFHSA-N	0	0	186.255	0.635	10	30		ACEERN
C#C[C@H](O)CCOC(=O)C(C)(C)C	308227274	573020291	/nfs/dbraw/zinc/02/02/91/573020291.db2.gz	RFBWNCRZXGZMFK-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
O=C1OCCN1CC[C@@H]1CO1	113605849	573020332	/nfs/dbraw/zinc/02/03/32/573020332.db2.gz	VRZVJUUOOHPGOC-ZCFIWIBFSA-N	0	0	157.169	0.228	10	30		ACEERN
C=C[C@@]1(O)CC(OCC)=CC1=O	238253841	573020342	/nfs/dbraw/zinc/02/03/42/573020342.db2.gz	PGSOOIKBEIIBGR-SECBINFHSA-N	0	0	168.192	0.797	10	30		ACEERN
CCC1(C=NNCCCO)COC1	308225984	573020400	/nfs/dbraw/zinc/02/04/00/573020400.db2.gz	MZIKXWXOMVFALJ-UHFFFAOYSA-N	0	0	186.255	0.371	10	30		ACEERN
CC[C@@H](S)C(N)=O	104570756	573020522	/nfs/dbraw/zinc/02/05/22/573020522.db2.gz	NXDSVCJDNFCUBP-GSVOUGTGSA-N	0	0	119.189	0.180	10	30		ACEERN
C=C[C@]1(C)C[C@H]1C(N)=O	104570867	573020533	/nfs/dbraw/zinc/02/05/33/573020533.db2.gz	RXPICDYJHVAZNC-CAHLUQPWSA-N	0	0	125.171	0.684	10	30		ACEERN
C#CCO[C@@H](CC#C)OC(N)=O	238608517	573020643	/nfs/dbraw/zinc/02/06/43/573020643.db2.gz	KODDFSAMCZDPDH-SSDOTTSWSA-N	0	0	167.164	0.081	10	30		ACEERN
COCCCNN=C[C@@H]1CCOC1	308484983	573020729	/nfs/dbraw/zinc/02/07/29/573020729.db2.gz	OTDGYBAHJWLZRV-VIFPVBQESA-N	0	0	186.255	0.635	10	30		ACEERN
CC(C)(C)/C=N\NC(=S)NN	104569200	573020735	/nfs/dbraw/zinc/02/07/35/573020735.db2.gz	OYNWKBVCYSCVRF-YWEYNIOJSA-N	0	0	174.273	0.356	10	30		ACEERN
N#Cc1nc(CC(N)=O)[nH]c1C1CC1	259596022	573021068	/nfs/dbraw/zinc/02/10/68/573021068.db2.gz	FVMABLJFRIKYRA-UHFFFAOYSA-N	0	0	190.206	0.187	10	30		ACEERN
CCN1C(=O)[C@H]2CC(=O)C=C[C@H]2C1=O	238253489	573020995	/nfs/dbraw/zinc/02/09/95/573020995.db2.gz	KOFZBAGKOWDILQ-SFYZADRCSA-N	0	0	193.202	0.137	10	30		ACEERN
O=C1C=C[C@@H]2C=C[C@@H]2C12OCCO2	141708752	573020998	/nfs/dbraw/zinc/02/09/98/573020998.db2.gz	PJTBNDCLFRWRGI-YUMQZZPRSA-N	0	0	178.187	0.671	10	30		ACEERN
C=CCCOCCN/C=C\C(=O)OC	308484268	573021246	/nfs/dbraw/zinc/02/12/46/573021246.db2.gz	ZUHSWNHJIXOFFV-WAYWQWQTSA-N	0	0	199.250	0.855	10	30		ACEERN
C=C[C@]1(O)CC(OCC)=CC1=O	238254097	573021271	/nfs/dbraw/zinc/02/12/71/573021271.db2.gz	PGSOOIKBEIIBGR-VIFPVBQESA-N	0	0	168.192	0.797	10	30		ACEERN
CC1=CC(=O)C[C@@H]2CC(=O)N12	238253970	573021278	/nfs/dbraw/zinc/02/12/78/573021278.db2.gz	KOJFLZYLUXSHHY-ZCFIWIBFSA-N	0	0	151.165	0.464	10	30		ACEERN
Cc1ncc(CC=O)o1	258227734	573021304	/nfs/dbraw/zinc/02/13/04/573021304.db2.gz	VLLWHEOGILJTNX-UHFFFAOYSA-N	0	0	125.127	0.724	10	30		ACEERN
O=C1C=C[C@H]2C=C[C@H]2C12OCCO2	141708222	573021327	/nfs/dbraw/zinc/02/13/27/573021327.db2.gz	PJTBNDCLFRWRGI-HTQZYQBOSA-N	0	0	178.187	0.671	10	30		ACEERN
C#C/C=C/[C@@H](O)[C@H](C)OCC	238253585	573021381	/nfs/dbraw/zinc/02/13/81/573021381.db2.gz	CBZCWHOVWNWEGA-PUCWJLDJSA-N	0	0	154.209	0.962	10	30		ACEERN
CCOC(=O)CC#CCCO	238254139	573021450	/nfs/dbraw/zinc/02/14/50/573021450.db2.gz	OCAZQAYRDRAPPZ-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
CONCCCCC#N	82403828	573021410	/nfs/dbraw/zinc/02/14/10/573021410.db2.gz	KGAMRSJONLBLIA-UHFFFAOYSA-N	0	0	128.175	0.831	10	30		ACEERN
C#CC[C@@H](C[C@H](CCO)OC)OC	35962348	573021487	/nfs/dbraw/zinc/02/14/87/573021487.db2.gz	UTESGYWWUUPOHO-UWVGGRQHSA-N	0	0	186.251	0.812	10	30		ACEERN
CCON[C@@H](C)CC#N	82403725	573021573	/nfs/dbraw/zinc/02/15/73/573021573.db2.gz	VKSNLHRRDSDMHX-LURJTMIESA-N	0	0	128.175	0.830	10	30		ACEERN
CON[C@@H](C)CC#N	82403723	573021625	/nfs/dbraw/zinc/02/16/25/573021625.db2.gz	QDJKJRJJTHFORE-YFKPBYRVSA-N	0	0	114.148	0.440	10	30		ACEERN
C=CC[NH2+][C@@H]1C[C@@H]1C(=O)[O-]	259313333	573021627	/nfs/dbraw/zinc/02/16/27/573021627.db2.gz	QLCYJOFLRUECRM-NTSWFWBYSA-N	0	0	141.170	0.235	10	30		ACEERN
CC1=Nc2c(O)cccc2S1(=O)=O	45236917	573021700	/nfs/dbraw/zinc/02/17/00/573021700.db2.gz	RHPNTCUMXJDYSX-MRVPVSSYSA-N	0	0	197.215	0.225	10	30		ACEERN
C[C@H](CO)CNN=Cc1ccoc1	308227073	573021962	/nfs/dbraw/zinc/02/19/62/573021962.db2.gz	FFTNMFCXTCSKNL-QMMMGPOBSA-N	0	0	182.223	0.832	10	30		ACEERN
CCON[C@H](C)CC#N	82403726	573022099	/nfs/dbraw/zinc/02/20/99/573022099.db2.gz	VKSNLHRRDSDMHX-ZCFIWIBFSA-N	0	0	128.175	0.830	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@H](O)CC	308483605	573022114	/nfs/dbraw/zinc/02/21/14/573022114.db2.gz	ODPFNRMWQOPGSX-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
C=CC[NH2+][C@@H]1C[C@H]1C(=O)[O-]	259313335	573022265	/nfs/dbraw/zinc/02/22/65/573022265.db2.gz	QLCYJOFLRUECRM-PHDIDXHHSA-N	0	0	141.170	0.235	10	30		ACEERN
C=CC[NH2+][C@H]1C[C@H]1C(=O)[O-]	259313339	573022275	/nfs/dbraw/zinc/02/22/75/573022275.db2.gz	QLCYJOFLRUECRM-RITPCOANSA-N	0	0	141.170	0.235	10	30		ACEERN
O=C1C=C[C@@H]2C=C[C@H]2C12OCCO2	141708567	573022368	/nfs/dbraw/zinc/02/23/68/573022368.db2.gz	PJTBNDCLFRWRGI-JGVFFNPUSA-N	0	0	178.187	0.671	10	30		ACEERN
N#Cc1ccsc1C(=O)NO	306205991	573022690	/nfs/dbraw/zinc/02/26/90/573022690.db2.gz	ZFPDQBUTUYXPNB-UHFFFAOYSA-N	0	0	168.177	0.739	10	30		ACEERN
CCC(N)=CC(C)=O	104572685	573022778	/nfs/dbraw/zinc/02/27/78/573022778.db2.gz	JTJBNFASMDKBCE-XQRVVYSFSA-N	0	0	113.160	0.828	10	30		ACEERN
C#CCONCCc1ccncc1	308484147	573022952	/nfs/dbraw/zinc/02/29/52/573022952.db2.gz	OIDMVQNPSXAPJB-UHFFFAOYSA-N	0	0	176.219	0.779	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1(CC)CC1	308483582	573023032	/nfs/dbraw/zinc/02/30/32/573023032.db2.gz	ODEIGHCUEJWYHK-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
CC1=CC(=O)[C@@H]2O[C@H]12	238255478	573023543	/nfs/dbraw/zinc/02/35/43/573023543.db2.gz	HPGMJZTVOHMGGZ-RITPCOANSA-N	0	0	110.112	0.283	10	30		ACEERN
CCOC(=O)c1cc(C)nc(C#N)n1	238254786	573023523	/nfs/dbraw/zinc/02/35/23/573023523.db2.gz	MRBCFYPQAQTNAO-UHFFFAOYSA-N	0	0	191.190	0.833	10	30		ACEERN
CON[C@H](C)CC#N	82403724	573023803	/nfs/dbraw/zinc/02/38/03/573023803.db2.gz	QDJKJRJJTHFORE-RXMQYKEDSA-N	0	0	114.148	0.440	10	30		ACEERN
C[C@H](CO)n1cncc1C#N	259596804	573023874	/nfs/dbraw/zinc/02/38/74/573023874.db2.gz	LUOCUNZFNJCDJJ-ZCFIWIBFSA-N	0	0	151.169	0.308	10	30		ACEERN
N#Cc1cnoc1NC=N	113669515	573023889	/nfs/dbraw/zinc/02/38/89/573023889.db2.gz	OKNKESPWTILMFV-UHFFFAOYSA-N	0	0	136.114	0.165	10	30		ACEERN
CCOC1=NOC(=O)N[C@@H]1C	238255363	573023954	/nfs/dbraw/zinc/02/39/54/573023954.db2.gz	WUKRWEJXNWPKTL-SCSAIBSYSA-N	0	0	158.157	0.465	10	30		ACEERN
C/C=N/N(CC)CCO	238255504	573024040	/nfs/dbraw/zinc/02/40/40/573024040.db2.gz	FYDWOXHLBGLTCO-XVNBXDOJSA-N	0	0	130.191	0.306	10	30		ACEERN
C[C@H](CC#N)[NH2+][C@@H]1CCC(=O)NC1	82403720	573024451	/nfs/dbraw/zinc/02/44/51/573024451.db2.gz	BEUFAHHSQLOHQK-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CC#N)[NH2+][C@@H]1CCC(=O)NC1	82403719	573024469	/nfs/dbraw/zinc/02/44/69/573024469.db2.gz	BEUFAHHSQLOHQK-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
C=CC[C@H](O)[C@H](C)[C@H](O)[C@@H](C)CO	308229031	573025254	/nfs/dbraw/zinc/02/52/54/573025254.db2.gz	SCHDHFIIOCLYKJ-AATLWQCWSA-N	0	0	188.267	0.549	10	30		ACEERN
C=C(C)[C@H](O)CC[C@H](C)[C@@H](O)CO	308228483	573025443	/nfs/dbraw/zinc/02/54/43/573025443.db2.gz	RWUGQXKHMALCGT-AEJSXWLSSA-N	0	0	188.267	0.693	10	30		ACEERN
C[C@H](C#N)OCCn1cc(N)cn1	379353378	573025658	/nfs/dbraw/zinc/02/56/58/573025658.db2.gz	FDYUEAXSWTWQEF-SSDOTTSWSA-N	0	0	180.211	0.394	10	30		ACEERN
C#CCON[C@@H](CC)C(=O)OCC	308478966	573025671	/nfs/dbraw/zinc/02/56/71/573025671.db2.gz	MTOVGFCYFYODNG-QMMMGPOBSA-N	0	0	185.223	0.483	10	30		ACEERN
C[C@H](CC#N)[NH2+][C@H]1CCC(=O)NC1	82403722	573025862	/nfs/dbraw/zinc/02/58/62/573025862.db2.gz	BEUFAHHSQLOHQK-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
C=C1OCCN(CCO)C1(C)C	238255113	573025884	/nfs/dbraw/zinc/02/58/84/573025884.db2.gz	QDNVCMPCIJXEMM-UHFFFAOYSA-N	0	0	171.240	0.603	10	30		ACEERN
CC1=C[C@H]1C=O	238254507	573025941	/nfs/dbraw/zinc/02/59/41/573025941.db2.gz	ASFZQORJYXGXER-YFKPBYRVSA-N	0	0	82.102	0.761	10	30		ACEERN
CCOC(=O)C1=C(C)N(C)CCC1=O	113685792	573026338	/nfs/dbraw/zinc/02/63/38/573026338.db2.gz	WOZLALMGTUTTID-UHFFFAOYSA-N	0	0	197.234	0.728	10	30		ACEERN
N#Cc1ncn(-c2cnccc2C#N)n1	135285670	573026344	/nfs/dbraw/zinc/02/63/44/573026344.db2.gz	OQNXMWXQXKGXBB-UHFFFAOYSA-N	0	0	196.173	0.406	10	30		ACEERN
COC[C@H](C#N)Sc1nnc(C)[nH]1	308478784	573026581	/nfs/dbraw/zinc/02/65/81/573026581.db2.gz	MRVOMBYLAKDPQF-LURJTMIESA-N	0	0	198.251	0.744	10	30		ACEERN
CC1=CC(=O)[C@@]2(C)O[C@H]2C1=O	238255620	573026636	/nfs/dbraw/zinc/02/66/36/573026636.db2.gz	LKLOFYOUXFUYES-JGVFFNPUSA-N	0	0	152.149	0.242	10	30		ACEERN
N#Cc1nc2c(CO)cccc2[nH]1	307006388	573026738	/nfs/dbraw/zinc/02/67/38/573026738.db2.gz	FXFNALMQBVIOFW-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
C[C@@H](CC#N)[NH2+][C@H]1CCC(=O)NC1	82403721	573026779	/nfs/dbraw/zinc/02/67/79/573026779.db2.gz	BEUFAHHSQLOHQK-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CO)n1cncc1C#N	259596801	573027002	/nfs/dbraw/zinc/02/70/02/573027002.db2.gz	LUOCUNZFNJCDJJ-LURJTMIESA-N	0	0	151.169	0.308	10	30		ACEERN
C#CCON[C@H](CC)C(=O)OCC	308478959	573027111	/nfs/dbraw/zinc/02/71/11/573027111.db2.gz	MTOVGFCYFYODNG-MRVPVSSYSA-N	0	0	185.223	0.483	10	30		ACEERN
C[C@H](C#N)OCCn1ccc(N)n1	379349963	573028195	/nfs/dbraw/zinc/02/81/95/573028195.db2.gz	RCQROJWQINEFGJ-SSDOTTSWSA-N	0	0	180.211	0.224	10	30		ACEERN
CCNC(=O)NC(=O)[C@@H](C#N)C(C)C	113788028	573027690	/nfs/dbraw/zinc/02/76/90/573027690.db2.gz	KTSGCOISFMKVHC-ZETCQYMHSA-N	0	0	197.238	0.628	10	30		ACEERN
CC1=CC(=O)[C@]2(C)O[C@@H]2C1=O	238256223	573027945	/nfs/dbraw/zinc/02/79/45/573027945.db2.gz	LKLOFYOUXFUYES-SFYZADRCSA-N	0	0	152.149	0.242	10	30		ACEERN
C=CC[C@H](O)[C@H](C)[C@H](O)[C@H](C)CO	308229037	573027889	/nfs/dbraw/zinc/02/78/89/573027889.db2.gz	SCHDHFIIOCLYKJ-XFWSIPNHSA-N	0	0	188.267	0.549	10	30		ACEERN
C=C(C)[C@H](O)CC[C@@H](C)[C@@H](O)CO	308228484	573027961	/nfs/dbraw/zinc/02/79/61/573027961.db2.gz	RWUGQXKHMALCGT-BBBLOLIVSA-N	0	0	188.267	0.693	10	30		ACEERN
O=CCc1ccccc1CO	198654690	573028234	/nfs/dbraw/zinc/02/82/34/573028234.db2.gz	BFQFQLOAJZUPMV-UHFFFAOYSA-N	0	0	150.177	0.920	10	30		ACEERN
C#CCONCc1ccc(CO)o1	308477415	573028250	/nfs/dbraw/zinc/02/82/50/573028250.db2.gz	MIQXPTLSQOKDGI-UHFFFAOYSA-N	0	0	181.191	0.426	10	30		ACEERN
N#Cc1c(O)cc(C[NH3+])cc1C(=O)[O-]	306203855	573028332	/nfs/dbraw/zinc/02/83/32/573028332.db2.gz	OYUHCZNKORZRTA-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
Cc1cc(CC=O)[nH]n1	82411564	573028449	/nfs/dbraw/zinc/02/84/49/573028449.db2.gz	GZJHINRQHYCFGO-UHFFFAOYSA-N	0	0	124.143	0.460	10	30		ACEERN
CC(C)(C#N)C(=O)OCC[N+](=O)[O-]	308230483	573029298	/nfs/dbraw/zinc/02/92/98/573029298.db2.gz	GJPIHNQMBXWFCE-UHFFFAOYSA-N	0	0	186.167	0.356	10	30		ACEERN
CCOC(=O)/C(C)=N/NC	113715619	573029350	/nfs/dbraw/zinc/02/93/50/573029350.db2.gz	PPIZTMWOOBLFHA-VMPITWQZSA-N	0	0	144.174	0.145	10	30		ACEERN
Cc1ccncc1[C@@H](O)C=O	85440596	573029352	/nfs/dbraw/zinc/02/93/52/573029352.db2.gz	JQNFGXNIGHJQCT-QMMMGPOBSA-N	0	0	151.165	0.622	10	30		ACEERN
N#Cc1c(C(N)=O)ccc2[nH]cnc12	307006608	573029429	/nfs/dbraw/zinc/02/94/29/573029429.db2.gz	LDBPWOGSELCLJU-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
CC(=O)OCC(C)(C)CC(=O)NO	308229911	573029440	/nfs/dbraw/zinc/02/94/40/573029440.db2.gz	GCOJLXIOWGUPSV-UHFFFAOYSA-N	0	0	189.211	0.471	10	30		ACEERN
Cc1ccncc1[C@](C)(O)C=O	85440609	573029766	/nfs/dbraw/zinc/02/97/66/573029766.db2.gz	BMPGMNHESPBSFW-SECBINFHSA-N	0	0	165.192	0.796	10	30		ACEERN
Cc1ccncc1[C@H](O)C=O	85440594	573029805	/nfs/dbraw/zinc/02/98/05/573029805.db2.gz	JQNFGXNIGHJQCT-MRVPVSSYSA-N	0	0	151.165	0.622	10	30		ACEERN
O=CCn1cc[nH]c1=S	82409693	573030520	/nfs/dbraw/zinc/03/05/20/573030520.db2.gz	RABLGEXLGMELIC-UHFFFAOYSA-N	0	0	142.183	0.745	10	30		ACEERN
C[C@@H](O)CCCNC(=O)CCC=O	308230476	573030618	/nfs/dbraw/zinc/03/06/18/573030618.db2.gz	GJLZGWCHHOVYPX-MRVPVSSYSA-N	0	0	187.239	0.243	10	30		ACEERN
CC1=C[C@@H](O)C=CC1=O	238248134	573030669	/nfs/dbraw/zinc/03/06/69/573030669.db2.gz	DSLKAGFCRUDIGE-LURJTMIESA-N	0	0	124.139	0.433	10	30		ACEERN
CCC[C@](C)(O)C#CC#CCCO	238256607	573030901	/nfs/dbraw/zinc/03/09/01/573030901.db2.gz	JLAZWLVOIPGQLW-NSHDSACASA-N	0	0	180.247	0.927	10	30		ACEERN
N#Cc1oc2ncncc2c1N	259315175	573030934	/nfs/dbraw/zinc/03/09/34/573030934.db2.gz	JSXURCHALOPVLF-UHFFFAOYSA-N	0	0	160.136	0.677	10	30		ACEERN
CC1(C)NC(=O)N(CCC#N)C1=N	238256299	573030941	/nfs/dbraw/zinc/03/09/41/573030941.db2.gz	OSENPKJIPIDCRE-UHFFFAOYSA-N	0	0	180.211	0.681	10	30		ACEERN
CCO[C@H](C#N)CC=O	238256246	573030952	/nfs/dbraw/zinc/03/09/52/573030952.db2.gz	CFGJAAPIZAMJBK-LURJTMIESA-N	0	0	127.143	0.504	10	30		ACEERN
CC1=CC(=O)[C@H]2O[C@@H]12	238256080	573030985	/nfs/dbraw/zinc/03/09/85/573030985.db2.gz	HPGMJZTVOHMGGZ-NTSWFWBYSA-N	0	0	110.112	0.283	10	30		ACEERN
N#Cc1ccnnc1N1CC=CC1	306531753	573030989	/nfs/dbraw/zinc/03/09/89/573030989.db2.gz	INUMNYGYENPCMX-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
CCN/N=C/CCCO	238248324	573030991	/nfs/dbraw/zinc/03/09/91/573030991.db2.gz	UDYDHOFGSDDEPG-VMPITWQZSA-N	0	0	130.191	0.354	10	30		ACEERN
Cn1ccc(-c2nonc2C#N)c1	259596966	573031154	/nfs/dbraw/zinc/03/11/54/573031154.db2.gz	LVRGRJGQJOIOTK-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C#CCCCN1C(=O)NC(C)(C)[C@@H]1O	238256348	573031337	/nfs/dbraw/zinc/03/13/37/573031337.db2.gz	DMTHVKSNXNFAQK-QMMMGPOBSA-N	0	0	196.250	0.522	10	30		ACEERN
COC(OC)C(=O)C=CO	113817097	573031214	/nfs/dbraw/zinc/03/12/14/573031214.db2.gz	FHLFKGSHGBOZOB-ONEGZZNKSA-N	0	0	146.142	0.246	10	30		ACEERN
C=CC[C@H]1C[C@@H]1O	198655382	573031327	/nfs/dbraw/zinc/03/13/27/573031327.db2.gz	JIUGKYNWHBZURG-WDSKDSINSA-N	0	0	98.145	0.943	10	30		ACEERN
C=C[C@H](/C=C/CO)CO	141808399	573031387	/nfs/dbraw/zinc/03/13/87/573031387.db2.gz	NMQAOCZOAZTSOA-KGGZQZJCSA-N	0	0	128.171	0.329	10	30		ACEERN
CCNc1cnc(C#N)c(C#N)n1	238256387	573031392	/nfs/dbraw/zinc/03/13/92/573031392.db2.gz	GRJOQLACJHBZRJ-UHFFFAOYSA-N	0	0	173.179	0.652	10	30		ACEERN
CN(CCCC#N)C(=O)c1cc[nH]n1	259597454	573031431	/nfs/dbraw/zinc/03/14/31/573031431.db2.gz	ZBGRDZRNHLWARI-UHFFFAOYSA-N	0	0	192.222	0.785	10	30		ACEERN
CO[C@H](C)[C@@H](C=O)N(C)C	141819215	573031440	/nfs/dbraw/zinc/03/14/40/573031440.db2.gz	ZBIXYQJKQVCEMG-RNFRBKRXSA-N	0	0	145.202	0.150	10	30		ACEERN
N#Cc1cc(-n2ccc(N)n2)ncn1	307003311	573031450	/nfs/dbraw/zinc/03/14/50/573031450.db2.gz	CSPKVTFWFLALHW-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#C[C@@H]1Cc2ccncc2O1	82408982	573031721	/nfs/dbraw/zinc/03/17/21/573031721.db2.gz	IVEDVEZPCZBRFN-ZETCQYMHSA-N	0	0	146.149	0.909	10	30		ACEERN
N#Cc1ccc(N[C@@H]2C[C@@H]2CO)nn1	306534198	573031726	/nfs/dbraw/zinc/03/17/26/573031726.db2.gz	KSGIAKADQWEWTO-HTRCEHHLSA-N	0	0	190.206	0.141	10	30		ACEERN
Cc1ccncc1[C@@](C)(O)C=O	85440611	573032269	/nfs/dbraw/zinc/03/22/69/573032269.db2.gz	BMPGMNHESPBSFW-VIFPVBQESA-N	0	0	165.192	0.796	10	30		ACEERN
O=CCCN1CCCC(=O)O1	258526630	573031826	/nfs/dbraw/zinc/03/18/26/573031826.db2.gz	MZHYTOWRUAKCBX-UHFFFAOYSA-N	0	0	157.169	0.129	10	30		ACEERN
Cc1cc(OCCO)c(C#N)c(C)n1	87975144	573031923	/nfs/dbraw/zinc/03/19/23/573031923.db2.gz	JBXCRONCTSWLIN-UHFFFAOYSA-N	0	0	192.218	0.941	10	30		ACEERN
C=CCOC[C@H]1OC(=O)O[C@@H]1CO	308235063	573031927	/nfs/dbraw/zinc/03/19/27/573031927.db2.gz	VOBGJGZLNQTHBT-RNFRBKRXSA-N	0	0	188.179	0.085	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@@H](C)OC	308232694	573031947	/nfs/dbraw/zinc/03/19/47/573031947.db2.gz	UJANEDPQOSQRGK-RKDXNWHRSA-N	0	0	185.271	0.065	10	30		ACEERN
CC[C@@H]1COS(=O)(=O)O1	113786228	573032340	/nfs/dbraw/zinc/03/23/40/573032340.db2.gz	LHSIBZSEORSTMG-SCSAIBSYSA-N	0	0	152.171	0.057	10	30		ACEERN
CCn1ncnc1[C@@](C)(O)CC=O	308235209	573032244	/nfs/dbraw/zinc/03/22/44/573032244.db2.gz	VTQDEIPZPBZXQG-QMMMGPOBSA-N	0	0	183.211	0.095	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@H](C)OC	308232692	573032251	/nfs/dbraw/zinc/03/22/51/573032251.db2.gz	UJANEDPQOSQRGK-DTWKUNHWSA-N	0	0	185.271	0.065	10	30		ACEERN
N#Cc1ccc(N[C@H]2C[C@H]2CO)nn1	306534219	573032320	/nfs/dbraw/zinc/03/23/20/573032320.db2.gz	KSGIAKADQWEWTO-XPUUQOCRSA-N	0	0	190.206	0.141	10	30		ACEERN
CCOCCN(C)CC=O	87978539	573032496	/nfs/dbraw/zinc/03/24/96/573032496.db2.gz	GVCAZIPEHSPEPB-UHFFFAOYSA-N	0	0	145.202	0.154	10	30		ACEERN
CO[C@H](C)[C@H](C=O)N(C)C	141819562	573033664	/nfs/dbraw/zinc/03/36/64/573033664.db2.gz	ZBIXYQJKQVCEMG-RQJHMYQMSA-N	0	0	145.202	0.150	10	30		ACEERN
CCn1nc(C#N)c2c1COCC2	257932028	573032552	/nfs/dbraw/zinc/03/25/52/573032552.db2.gz	TVWUSLPVRBCHTC-UHFFFAOYSA-N	0	0	177.207	0.847	10	30		ACEERN
CCOC(=O)C1=CNC=CC(=O)[C@@H]1C	238248604	573032579	/nfs/dbraw/zinc/03/25/79/573032579.db2.gz	GEGRMFJTODHJPK-SSDOTTSWSA-N	0	0	195.218	0.756	10	30		ACEERN
C=C[C@@H](/C=C/CO)CO	141808609	573032616	/nfs/dbraw/zinc/03/26/16/573032616.db2.gz	NMQAOCZOAZTSOA-SDLBARTOSA-N	0	0	128.171	0.329	10	30		ACEERN
COC(=O)Cc1cnc(C)cc1C#N	307009950	573032807	/nfs/dbraw/zinc/03/28/07/573032807.db2.gz	NJPIBJKRIKDSHG-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
C#CCN(CC#C)CC(=C)OC	308144051	573032912	/nfs/dbraw/zinc/03/29/12/573032912.db2.gz	IYFKCDZAKBMEJT-UHFFFAOYSA-N	0	0	163.220	0.715	10	30		ACEERN
C[C@@H]1CCCN(C(=O)N(C)CC=O)C1	714618951	573032939	/nfs/dbraw/zinc/03/29/39/573032939.db2.gz	ZUBWJBNEXCXZTB-SECBINFHSA-N	0	0	198.266	0.969	10	30		ACEERN
COc1cc(C)nc(C)c1/C(N)=N/O	87975259	573032998	/nfs/dbraw/zinc/03/29/98/573032998.db2.gz	XMJRNPOQTCZNNJ-UHFFFAOYSA-N	0	0	195.222	0.802	10	30		ACEERN
CN[C@@H](C#N)CN(C)C[C@H](C)OC	308232693	573033048	/nfs/dbraw/zinc/03/30/48/573033048.db2.gz	UJANEDPQOSQRGK-IUCAKERBSA-N	0	0	185.271	0.065	10	30		ACEERN
CCNC1=CC(=O)C(C)=C(C)C1=O	238249708	573033302	/nfs/dbraw/zinc/03/33/02/573033302.db2.gz	KTJNERLZMGTSTI-UHFFFAOYSA-N	0	0	179.219	0.968	10	30		ACEERN
N#C[C@@H]1C[C@@H]2COCC[C@H]2N1	259598006	573033491	/nfs/dbraw/zinc/03/34/91/573033491.db2.gz	CPEULFXKPFFRQV-GJMOJQLCSA-N	0	0	152.197	0.277	10	30		ACEERN
CC1(C)CN[C@H](C#N)CO1	82410236	573033681	/nfs/dbraw/zinc/03/36/81/573033681.db2.gz	FMCPIMNTIBAZTG-ZCFIWIBFSA-N	0	0	140.186	0.277	10	30		ACEERN
COC(=O)/C=C\[C@@H]1O[C@@H]1CCCO	308236406	573033549	/nfs/dbraw/zinc/03/35/49/573033549.db2.gz	WERPUPWABQALRX-YKCGFPGDSA-N	0	0	186.207	0.256	10	30		ACEERN
CC1=C[C@@H]1C=O	238249290	573033609	/nfs/dbraw/zinc/03/36/09/573033609.db2.gz	ASFZQORJYXGXER-RXMQYKEDSA-N	0	0	82.102	0.761	10	30		ACEERN
COC(=O)/C=C/[C@@H]1O[C@H]1CCCO	308236386	573033698	/nfs/dbraw/zinc/03/36/98/573033698.db2.gz	WERPUPWABQALRX-VEVSIANRSA-N	0	0	186.207	0.256	10	30		ACEERN
CN[C@@H](C#N)CN(C)C[C@@H](C)OC	308232691	573033705	/nfs/dbraw/zinc/03/37/05/573033705.db2.gz	UJANEDPQOSQRGK-BDAKNGLRSA-N	0	0	185.271	0.065	10	30		ACEERN
N#Cc1ccc(N[C@H]2C[C@@H]2CO)nn1	306534211	573033719	/nfs/dbraw/zinc/03/37/19/573033719.db2.gz	KSGIAKADQWEWTO-SVRRBLITSA-N	0	0	190.206	0.141	10	30		ACEERN
N#CC[C@@H](N)c1cc(O)ccc1N	104578779	573033765	/nfs/dbraw/zinc/03/37/65/573033765.db2.gz	DOFTUFJVOFGTAK-SECBINFHSA-N	0	0	177.207	0.888	10	30		ACEERN
N#CC[C@H](N)c1cc(O)ccc1N	104578783	573033795	/nfs/dbraw/zinc/03/37/95/573033795.db2.gz	DOFTUFJVOFGTAK-VIFPVBQESA-N	0	0	177.207	0.888	10	30		ACEERN
CCOC(=O)C1=CNC=CC(=O)[C@H]1C	238248613	573033834	/nfs/dbraw/zinc/03/38/34/573033834.db2.gz	GEGRMFJTODHJPK-ZETCQYMHSA-N	0	0	195.218	0.756	10	30		ACEERN
CC#CC#CC(C)=O	141823828	573033836	/nfs/dbraw/zinc/03/38/36/573033836.db2.gz	WAXKZOQSCPDRLB-UHFFFAOYSA-N	0	0	106.124	0.602	10	30		ACEERN
N#Cc1csc2c1CNC2=O	259637913	573033849	/nfs/dbraw/zinc/03/38/49/573033849.db2.gz	JBIMMFURSMSHGM-UHFFFAOYSA-N	0	0	164.189	0.863	10	30		ACEERN
CCC(=O)CS	113841311	573034207	/nfs/dbraw/zinc/03/42/07/573034207.db2.gz	VINFWNLYQUNBOU-UHFFFAOYSA-N	0	0	104.174	0.895	10	30		ACEERN
CO[C@@H](C)[C@H](C=O)N(C)C	141819412	573034305	/nfs/dbraw/zinc/03/43/05/573034305.db2.gz	ZBIXYQJKQVCEMG-BQBZGAKWSA-N	0	0	145.202	0.150	10	30		ACEERN
Cc1n[nH]nc1-c1cnc(C#N)cn1	259597863	573034430	/nfs/dbraw/zinc/03/44/30/573034430.db2.gz	FBULBGRUOVOHCW-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
Cc1cocc1C[C@@H](N)C#N	259597900	573034498	/nfs/dbraw/zinc/03/44/98/573034498.db2.gz	COASEUDHOSMPHZ-MRVPVSSYSA-N	0	0	150.181	0.981	10	30		ACEERN
CC(F)(F)C=O	113830073	573034564	/nfs/dbraw/zinc/03/45/64/573034564.db2.gz	SDNUTQAYPMABGF-UHFFFAOYSA-N	0	0	94.060	0.841	10	30		ACEERN
CCNC1=CC(=O)C=CC1=O	238249782	573034586	/nfs/dbraw/zinc/03/45/86/573034586.db2.gz	JPKKGDLGAFNNMC-UHFFFAOYSA-N	0	0	151.165	0.188	10	30		ACEERN
CC1=C(O[C@H]2CC(=O)N2)C(=O)SC1	238249190	573034597	/nfs/dbraw/zinc/03/45/97/573034597.db2.gz	MENRVTTWTKORAT-LURJTMIESA-N	0	0	199.231	0.396	10	30		ACEERN
CC1(C)NC(=O)[C@@H]2C[C@@H](S)CN21	238249365	573034627	/nfs/dbraw/zinc/03/46/27/573034627.db2.gz	MAWPDBHZEJOBKS-RITPCOANSA-N	0	0	186.280	0.225	10	30		ACEERN
Cc1cc(=O)c(/C(N)=N/O)c(C)[nH]1	87975268	573034639	/nfs/dbraw/zinc/03/46/39/573034639.db2.gz	ZKCKYYNMZOCANY-UHFFFAOYSA-N	0	0	181.195	0.086	10	30		ACEERN
COC(=O)/C=C\[C@@H]1O[C@H]1CCCO	308236377	573034685	/nfs/dbraw/zinc/03/46/85/573034685.db2.gz	WERPUPWABQALRX-QLFXJFTPSA-N	0	0	186.207	0.256	10	30		ACEERN
C=CCOC[C@@H]1OC(=O)O[C@@H]1CO	308235065	573034736	/nfs/dbraw/zinc/03/47/36/573034736.db2.gz	VOBGJGZLNQTHBT-RQJHMYQMSA-N	0	0	188.179	0.085	10	30		ACEERN
C=CCOC[C@@H]1OC(=O)O[C@H]1CO	308235056	573034864	/nfs/dbraw/zinc/03/48/64/573034864.db2.gz	VOBGJGZLNQTHBT-BQBZGAKWSA-N	0	0	188.179	0.085	10	30		ACEERN
N/C(CSc1cnccn1)=N\O	82433269	573034916	/nfs/dbraw/zinc/03/49/16/573034916.db2.gz	QDLDJJYSCDHUDE-UHFFFAOYSA-N	0	0	184.224	0.315	10	30		ACEERN
CO[C@@H](C)[C@@H](C=O)N(C)C	141819071	573034967	/nfs/dbraw/zinc/03/49/67/573034967.db2.gz	ZBIXYQJKQVCEMG-NKWVEPMBSA-N	0	0	145.202	0.150	10	30		ACEERN
C=C=CC(=O)C=C	113838774	573034977	/nfs/dbraw/zinc/03/49/77/573034977.db2.gz	LJUVIQWMRNEMMQ-UHFFFAOYSA-N	0	0	94.113	0.765	10	30		ACEERN
N#C[C@@H]1C[C@H]2COCC[C@@H]2N1	259598002	573034983	/nfs/dbraw/zinc/03/49/83/573034983.db2.gz	CPEULFXKPFFRQV-FXQIFTODSA-N	0	0	152.197	0.277	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CC[C@@H]1C	308146866	573035045	/nfs/dbraw/zinc/03/50/45/573035045.db2.gz	OLORURSOTIZREC-WPRPVWTQSA-N	0	0	181.235	0.551	10	30		ACEERN
CC1(C)NC(=O)[C@@H]2C[C@H](S)CN21	238249395	573035053	/nfs/dbraw/zinc/03/50/53/573035053.db2.gz	MAWPDBHZEJOBKS-WDSKDSINSA-N	0	0	186.280	0.225	10	30		ACEERN
CC[C@@H](C#N)N1CCN(CC#N)CC1	82427317	573035066	/nfs/dbraw/zinc/03/50/66/573035066.db2.gz	NURLIBIJLZBSCY-JTQLQIEISA-N	0	0	192.266	0.430	10	30		ACEERN
N#C[C@@H]1C[C@H]2COCC[C@H]2N1	259597995	573035074	/nfs/dbraw/zinc/03/50/74/573035074.db2.gz	CPEULFXKPFFRQV-BIIVOSGPSA-N	0	0	152.197	0.277	10	30		ACEERN
Cn1ccnc1-c1cnc(C#N)cn1	259597956	573035165	/nfs/dbraw/zinc/03/51/65/573035165.db2.gz	FCPFODKPUYHOAE-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cc1cocc1C[C@H](N)C#N	259597903	573035471	/nfs/dbraw/zinc/03/54/71/573035471.db2.gz	COASEUDHOSMPHZ-QMMMGPOBSA-N	0	0	150.181	0.981	10	30		ACEERN
O=CCSc1cnccn1	82433413	573035477	/nfs/dbraw/zinc/03/54/77/573035477.db2.gz	NVKZXSXCKADYNH-UHFFFAOYSA-N	0	0	154.194	0.768	10	30		ACEERN
C[C@H]1CCCN(C(=O)N(C)CC=O)C1	714618954	573035544	/nfs/dbraw/zinc/03/55/44/573035544.db2.gz	ZUBWJBNEXCXZTB-VIFPVBQESA-N	0	0	198.266	0.969	10	30		ACEERN
C[C@@](N)(C#N)CSc1cnccn1	82433515	573035652	/nfs/dbraw/zinc/03/56/52/573035652.db2.gz	QIMQEAQXUFCDLV-MRVPVSSYSA-N	0	0	194.263	0.810	10	30		ACEERN
N#CC[C@@H]1CCC(=O)NC1	259597828	573035691	/nfs/dbraw/zinc/03/56/91/573035691.db2.gz	CNEFIRNTNJFNTR-LURJTMIESA-N	0	0	138.170	0.426	10	30		ACEERN
C=CCN(C)C(=O)C(=O)OCC	131878059	573036002	/nfs/dbraw/zinc/03/60/02/573036002.db2.gz	ROUKMZDUIRANLV-UHFFFAOYSA-N	0	0	171.196	0.194	10	30		ACEERN
C#C[C@@H](NC(=O)[C@@H](O)CC)C(C)C	308235847	573036019	/nfs/dbraw/zinc/03/60/19/573036019.db2.gz	QTOOVICSXPXHCW-BDAKNGLRSA-N	0	0	183.251	0.531	10	30		ACEERN
COC(=O)/C=C/[C@@H]1O[C@@H]1CCCO	308236396	573036114	/nfs/dbraw/zinc/03/61/14/573036114.db2.gz	WERPUPWABQALRX-VWFQECGMSA-N	0	0	186.207	0.256	10	30		ACEERN
C[C@H](CC(F)(F)F)N/C(N)=N/O	235443302	573036133	/nfs/dbraw/zinc/03/61/33/573036133.db2.gz	WSNAFQLHVRJZFB-GSVOUGTGSA-N	0	0	185.149	0.621	10	30		ACEERN
CC(=O)CCn1cnnc1C#N	306537736	573036194	/nfs/dbraw/zinc/03/61/94/573036194.db2.gz	OFWVHRDTCPHLPR-UHFFFAOYSA-N	0	0	164.168	0.129	10	30		ACEERN
N#CC[C@H]1CCC(=O)NC1	259597832	573036203	/nfs/dbraw/zinc/03/62/03/573036203.db2.gz	CNEFIRNTNJFNTR-ZCFIWIBFSA-N	0	0	138.170	0.426	10	30		ACEERN
CC1(C)NC(=O)[C@H]2C[C@@H](S)CN21	238249631	573036216	/nfs/dbraw/zinc/03/62/16/573036216.db2.gz	MAWPDBHZEJOBKS-PHDIDXHHSA-N	0	0	186.280	0.225	10	30		ACEERN
O=CCc1ccncc1F	113877080	573036223	/nfs/dbraw/zinc/03/62/23/573036223.db2.gz	GQPXJTQKDHMVPE-UHFFFAOYSA-N	0	0	139.129	0.962	10	30		ACEERN
C=CCN(CCO)Cc1cncnc1	128441612	573036304	/nfs/dbraw/zinc/03/63/04/573036304.db2.gz	HNUPOOAWKHTSSE-UHFFFAOYSA-N	0	0	193.250	0.457	10	30		ACEERN
CC1=C(O[C@@H]2CC(=O)N2)C(=O)SC1	238249148	573036500	/nfs/dbraw/zinc/03/65/00/573036500.db2.gz	MENRVTTWTKORAT-ZCFIWIBFSA-N	0	0	199.231	0.396	10	30		ACEERN
CCNC1=CC(=O)C(C)=CC1=O	238249728	573036562	/nfs/dbraw/zinc/03/65/62/573036562.db2.gz	REXHBSMSMVJWEM-UHFFFAOYSA-N	0	0	165.192	0.578	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N(C)CC1CC1	128406020	573036599	/nfs/dbraw/zinc/03/65/99/573036599.db2.gz	VRLZYELOVZTYEG-VIFPVBQESA-N	0	0	182.267	0.758	10	30		ACEERN
N#C[C@@H]1C[C@@H]2COCC[C@@H]2N1	259597998	573036612	/nfs/dbraw/zinc/03/66/12/573036612.db2.gz	CPEULFXKPFFRQV-CSMHCCOUSA-N	0	0	152.197	0.277	10	30		ACEERN
CC1(C)NC(=O)[C@H]2C[C@H](S)CN21	238249668	573036638	/nfs/dbraw/zinc/03/66/38/573036638.db2.gz	MAWPDBHZEJOBKS-NTSWFWBYSA-N	0	0	186.280	0.225	10	30		ACEERN
C[C@@H](C#N)CN1CCC(C)(O)CC1	88022537	573036727	/nfs/dbraw/zinc/03/67/27/573036727.db2.gz	TXCDVWPWAQWSMV-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
CC1(C)[C@H]2C(=O)C=CC(=O)[C@H]21	238249834	573036807	/nfs/dbraw/zinc/03/68/07/573036807.db2.gz	PCIKCWQPNPUINP-OCAPTIKFSA-N	0	0	150.177	0.967	10	30		ACEERN
N#C[C@H](N)CSc1cnccn1	82433497	573036929	/nfs/dbraw/zinc/03/69/29/573036929.db2.gz	ZFECSMSMQLTTBS-LURJTMIESA-N	0	0	180.236	0.420	10	30		ACEERN
CCc1nsc(C#N)n1	259597821	573036936	/nfs/dbraw/zinc/03/69/36/573036936.db2.gz	CMXZSVQOLNQZGW-UHFFFAOYSA-N	0	0	139.183	0.972	10	30		ACEERN
C[C@](N)(C#N)CSc1cnccn1	82433514	573037004	/nfs/dbraw/zinc/03/70/04/573037004.db2.gz	QIMQEAQXUFCDLV-QMMMGPOBSA-N	0	0	194.263	0.810	10	30		ACEERN
C[C@@H](Sc1cnccn1)/C(N)=N/O	82433279	573037035	/nfs/dbraw/zinc/03/70/35/573037035.db2.gz	IWVCHJMQPFRWJY-RXMQYKEDSA-N	0	0	198.251	0.704	10	30		ACEERN
COc1cc(CC#N)ncn1	85482175	573037150	/nfs/dbraw/zinc/03/71/50/573037150.db2.gz	ZLFRMQXVCDNYDC-UHFFFAOYSA-N	0	0	149.153	0.551	10	30		ACEERN
CCc1nc(C#N)cc(NN(C)C)n1	306531550	573037230	/nfs/dbraw/zinc/03/72/30/573037230.db2.gz	FRQISMOJZVUOCF-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
C=CCN(CC)C(=O)C(=O)OCC	131879746	573037303	/nfs/dbraw/zinc/03/73/03/573037303.db2.gz	KUKLTFGRRWCWFA-UHFFFAOYSA-N	0	0	185.223	0.584	10	30		ACEERN
C[C@H](Sc1cnccn1)/C(N)=N/O	82433278	573037407	/nfs/dbraw/zinc/03/74/07/573037407.db2.gz	IWVCHJMQPFRWJY-YFKPBYRVSA-N	0	0	198.251	0.704	10	30		ACEERN
NC=C1CCCCC1=O	104587897	573037691	/nfs/dbraw/zinc/03/76/91/573037691.db2.gz	OHPIUROCJFAIGC-WAYWQWQTSA-N	0	0	125.171	0.972	10	30		ACEERN
COc1cc([C@H](C#N)CO)ncn1	85482177	573037914	/nfs/dbraw/zinc/03/79/14/573037914.db2.gz	FIBLHFQDUUPABO-ZCFIWIBFSA-N	0	0	179.179	0.085	10	30		ACEERN
N#CCc1nc(C=O)co1	259599939	573037930	/nfs/dbraw/zinc/03/79/30/573037930.db2.gz	CRCVESRPBTXRKG-UHFFFAOYSA-N	0	0	136.110	0.553	10	30		ACEERN
COc1cc([C@@H](C#N)CO)ncn1	85482180	573038012	/nfs/dbraw/zinc/03/80/12/573038012.db2.gz	FIBLHFQDUUPABO-LURJTMIESA-N	0	0	179.179	0.085	10	30		ACEERN
CCC[C@]1(O)CCO[C@H](C=O)C1	238262405	573041719	/nfs/dbraw/zinc/04/17/19/573041719.db2.gz	OJYZJIVQGFVCOO-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
CCOc1n[nH]c(NC(C)=O)c1C#N	238262413	573038106	/nfs/dbraw/zinc/03/81/06/573038106.db2.gz	MQHQNGRWVLXLQR-UHFFFAOYSA-N	0	0	194.194	0.638	10	30		ACEERN
N#CC=NC=CN	104586173	573038119	/nfs/dbraw/zinc/03/81/19/573038119.db2.gz	QLHCIGCVIIMWLD-FDMJTUIOSA-N	0	0	95.105	0.011	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)N(C)CCC(C)C	128408230	573038165	/nfs/dbraw/zinc/03/81/65/573038165.db2.gz	ZJWOEOSNFWXXEB-JTQLQIEISA-N	0	0	196.294	0.842	10	30		ACEERN
CC[C@H](C#N)N1CCN(CC#N)CC1	82427318	573038193	/nfs/dbraw/zinc/03/81/93/573038193.db2.gz	NURLIBIJLZBSCY-SNVBAGLBSA-N	0	0	192.266	0.430	10	30		ACEERN
Cn1[nH]c2ccc(C#N)cc2c1=O	257926971	573038248	/nfs/dbraw/zinc/03/82/48/573038248.db2.gz	SFBLYKGNPCLQDD-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
C[C@H](C#N)CSCC(N)=O	77008635	573038538	/nfs/dbraw/zinc/03/85/38/573038538.db2.gz	IVMAGUPTOIDLSN-RXMQYKEDSA-N	0	0	158.226	0.365	10	30		ACEERN
c1cnc(SC[C@H]2CO2)cn1	82433305	573038544	/nfs/dbraw/zinc/03/85/44/573038544.db2.gz	VACCMJXPLPCIHY-ZCFIWIBFSA-N	0	0	168.221	0.968	10	30		ACEERN
CCOC=C1C(=O)C=CC1=O	238258229	573048197	/nfs/dbraw/zinc/04/81/97/573048197.db2.gz	IQWYPZSEYIXMFI-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
C=CCCO[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	308233729	573038669	/nfs/dbraw/zinc/03/86/69/573038669.db2.gz	UWNCKLWSXFFPBV-JGVFFNPUSA-N	0	0	185.223	0.394	10	30		ACEERN
CC#C[C@H](C)[C@@H](OC)[C@H](CO)OC	308237219	573038734	/nfs/dbraw/zinc/03/87/34/573038734.db2.gz	WQUKOSMQRGZJKG-LPEHRKFASA-N	0	0	186.251	0.668	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)N(C)CC1CC1	128405580	573038776	/nfs/dbraw/zinc/03/87/76/573038776.db2.gz	XHEGGXCTERAHEU-VIFPVBQESA-N	0	0	180.251	0.205	10	30		ACEERN
C#C[C@@H]1O[C@H]([C@H](C)[C@@H]2CO2)C[C@@H]1O	224818738	573038797	/nfs/dbraw/zinc/03/87/97/573038797.db2.gz	IGSVDXOLLIHARL-WYCDGMCDSA-N	0	0	182.219	0.173	10	30		ACEERN
C=C(F)C[C@@H]([NH3+])C(=O)[O-]	104586462	573038822	/nfs/dbraw/zinc/03/88/22/573038822.db2.gz	DDUIINAQOUGLIM-SCSAIBSYSA-N	0	0	133.122	0.272	10	30		ACEERN
CCOC(=O)/C=C(/C)C#CCO	224817117	573039179	/nfs/dbraw/zinc/03/91/79/573039179.db2.gz	YZYTYFJWLINQDD-FPLPWBNLSA-N	0	0	168.192	0.492	10	30		ACEERN
N#CCCC/C(N)=N\O	104585167	573038888	/nfs/dbraw/zinc/03/88/88/573038888.db2.gz	OHZPCXGVGXBYHO-UHFFFAOYSA-N	0	0	127.147	0.427	10	30		ACEERN
C=CCCO[C@@H]1C[NH2+][C@H](C(=O)[O-])C1	308233738	573038928	/nfs/dbraw/zinc/03/89/28/573038928.db2.gz	UWNCKLWSXFFPBV-YUMQZZPRSA-N	0	0	185.223	0.394	10	30		ACEERN
CN1CCc2cnoc2[C@@H]1C#N	259599917	573038981	/nfs/dbraw/zinc/03/89/81/573038981.db2.gz	CQQWRTMKKZYJDM-ZETCQYMHSA-N	0	0	163.180	0.727	10	30		ACEERN
CCSC#CCO	238274015	573039025	/nfs/dbraw/zinc/03/90/25/573039025.db2.gz	HQMHGNUAEDLNIZ-UHFFFAOYSA-N	0	0	116.185	0.693	10	30		ACEERN
CCn1ccnc1N(C)CC=NO	714621355	573039039	/nfs/dbraw/zinc/03/90/39/573039039.db2.gz	FYGCDHSULWEIHT-UHFFFAOYSA-N	0	0	182.227	0.799	10	30		ACEERN
C=CCCO[C@H]1C[NH2+][C@@H](C(=O)[O-])C1	308233725	573039519	/nfs/dbraw/zinc/03/95/19/573039519.db2.gz	UWNCKLWSXFFPBV-HTQZYQBOSA-N	0	0	185.223	0.394	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N(C)CC1CC1	128405351	573039678	/nfs/dbraw/zinc/03/96/78/573039678.db2.gz	XHEGGXCTERAHEU-SECBINFHSA-N	0	0	180.251	0.205	10	30		ACEERN
N#C[C@@H](N)CSc1cnccn1	82433496	573039769	/nfs/dbraw/zinc/03/97/69/573039769.db2.gz	ZFECSMSMQLTTBS-ZCFIWIBFSA-N	0	0	180.236	0.420	10	30		ACEERN
CC[C@@]([NH3+])(S)C(=O)[O-]	104587195	573039774	/nfs/dbraw/zinc/03/97/74/573039774.db2.gz	MEXLNGMQWNVDSJ-SCSAIBSYSA-N	0	0	135.188	0.066	10	30		ACEERN
CC1(O)CCN(CC=O)CC1	88022808	573039784	/nfs/dbraw/zinc/03/97/84/573039784.db2.gz	RSMMVDGHJWFPBA-UHFFFAOYSA-N	0	0	157.213	0.032	10	30		ACEERN
CC1(C)OCC(=O)C=C1N	104584651	573039860	/nfs/dbraw/zinc/03/98/60/573039860.db2.gz	GRSNWUFPIBETAS-UHFFFAOYSA-N	0	0	141.170	0.207	10	30		ACEERN
C=CCCO[C@H]1C[NH2+][C@H](C(=O)[O-])C1	308233733	573039900	/nfs/dbraw/zinc/03/99/00/573039900.db2.gz	UWNCKLWSXFFPBV-SFYZADRCSA-N	0	0	185.223	0.394	10	30		ACEERN
C=CCC[C@H](O)[C@@H]1CC[C@@H](CO)O1	308237605	573039910	/nfs/dbraw/zinc/03/99/10/573039910.db2.gz	WUZJBPFVAAPXOC-GUBZILKMSA-N	0	0	186.251	0.853	10	30		ACEERN
CN(CC#N)C[C@H](O)c1ccc[nH]1	259598108	573039991	/nfs/dbraw/zinc/03/99/91/573039991.db2.gz	FEQPCFFVUMYBKO-VIFPVBQESA-N	0	0	179.223	0.503	10	30		ACEERN
CCC[C@H](C#CCO)OC	238262601	573039994	/nfs/dbraw/zinc/03/99/94/573039994.db2.gz	LYMTYNQWUSBAMR-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
C=CCN(CCO)Cc1ccnn1C	128445114	573040119	/nfs/dbraw/zinc/04/01/19/573040119.db2.gz	XMWVWTJZXLEELX-UHFFFAOYSA-N	0	0	195.266	0.400	10	30		ACEERN
CN1CCc2cnoc2[C@H]1C#N	259599913	573040405	/nfs/dbraw/zinc/04/04/05/573040405.db2.gz	CQQWRTMKKZYJDM-SSDOTTSWSA-N	0	0	163.180	0.727	10	30		ACEERN
CC[C@]([NH3+])(S)C(=O)[O-]	104587197	573040424	/nfs/dbraw/zinc/04/04/24/573040424.db2.gz	MEXLNGMQWNVDSJ-BYPYZUCNSA-N	0	0	135.188	0.066	10	30		ACEERN
C=C[C@H](O)CCC(=O)OC	224814786	573040436	/nfs/dbraw/zinc/04/04/36/573040436.db2.gz	NQAAMXMAYNICPG-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
CCC[C@]1(O)CCO[C@@H](C=O)C1	238262395	573040441	/nfs/dbraw/zinc/04/04/41/573040441.db2.gz	OJYZJIVQGFVCOO-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
C=CCN(CCO)Cc1c[nH]cn1	128443993	573040484	/nfs/dbraw/zinc/04/04/84/573040484.db2.gz	NJAXZPYMBVXEGX-UHFFFAOYSA-N	0	0	181.239	0.390	10	30		ACEERN
C#CCCn1nc(CCC)oc1=O	308233023	573040600	/nfs/dbraw/zinc/04/06/00/573040600.db2.gz	PRQLQUQSHWYNDR-UHFFFAOYSA-N	0	0	180.207	0.812	10	30		ACEERN
C[C@H](C#N)CN1CCC(C)(O)CC1	88022536	573040624	/nfs/dbraw/zinc/04/06/24/573040624.db2.gz	TXCDVWPWAQWSMV-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
COCCCc1noc(CC=O)n1	257934049	573041726	/nfs/dbraw/zinc/04/17/26/573041726.db2.gz	HHMBABTZWDGRII-UHFFFAOYSA-N	0	0	184.195	0.390	10	30		ACEERN
CCNC1=CC(=O)c2cc[nH]c2C1=O	238262512	573040876	/nfs/dbraw/zinc/04/08/76/573040876.db2.gz	WILWOFUZHNILAN-UHFFFAOYSA-N	0	0	190.202	0.887	10	30		ACEERN
C[C@H](O)c1cc(C#N)n[nH]1	259317482	573041048	/nfs/dbraw/zinc/04/10/48/573041048.db2.gz	AYAJVWOSNXGVBM-BYPYZUCNSA-N	0	0	137.142	0.335	10	30		ACEERN
C=C1C(=O)CCC1=O	113975591	573041205	/nfs/dbraw/zinc/04/12/05/573041205.db2.gz	MLKBDUKURHYFKP-UHFFFAOYSA-N	0	0	110.112	0.475	10	30		ACEERN
CNC=CC(C)=O	104587938	573041207	/nfs/dbraw/zinc/04/12/07/573041207.db2.gz	FMNOCGZHRUSUJS-ARJAWSKDSA-N	0	0	99.133	0.309	10	30		ACEERN
CN1CCc2ncc(C#N)c(C#N)c2C1	259317619	573041271	/nfs/dbraw/zinc/04/12/71/573041271.db2.gz	JUPZHDZWEIEQJL-UHFFFAOYSA-N	0	0	198.229	0.813	10	30		ACEERN
CN(C)C[C@H](C#N)CCC#N	113904842	573041482	/nfs/dbraw/zinc/04/14/82/573041482.db2.gz	BFTCWPILVWDSOI-QMMMGPOBSA-N	0	0	151.213	0.992	10	30		ACEERN
C[C@@H]1CCC(=NO)C1=O	395057813	573041527	/nfs/dbraw/zinc/04/15/27/573041527.db2.gz	QNIZYLFMIUNPBB-SCSAIBSYSA-N	0	0	127.143	0.816	10	30		ACEERN
N#CC1=C(O)C=C2CC[C@@H](O)[C@@H]21	224816266	573041580	/nfs/dbraw/zinc/04/15/80/573041580.db2.gz	CXGWIHZNVPBMIH-OOZYFLPDSA-N	0	0	163.176	0.406	10	30		ACEERN
COC(=O)[C@@]1(C)C[C@@H]1C=O	141834886	573041594	/nfs/dbraw/zinc/04/15/94/573041594.db2.gz	NIGOEHCNGGELAH-VDTYLAMSSA-N	0	0	142.154	0.385	10	30		ACEERN
CCOC(=O)[C@@H]1CC(C#N)=NO1	257933571	573041640	/nfs/dbraw/zinc/04/16/40/573041640.db2.gz	BZYOUWSUSLJWER-LURJTMIESA-N	0	0	168.152	0.218	10	30		ACEERN
C=CCC[C@H](O)[C@H]1CC[C@@H](CO)O1	308237612	573041708	/nfs/dbraw/zinc/04/17/08/573041708.db2.gz	WUZJBPFVAAPXOC-LPEHRKFASA-N	0	0	186.251	0.853	10	30		ACEERN
NC1=CC(=O)SC1	104589189	573043651	/nfs/dbraw/zinc/04/36/51/573043651.db2.gz	ZAEATBXDRKDVDD-UHFFFAOYSA-N	0	0	115.157	0.102	10	30		ACEERN
O=CC[C@H]1CSC[C@@H]1O	259318359	573042338	/nfs/dbraw/zinc/04/23/38/573042338.db2.gz	OBCGUDAHZJWZOT-WDSKDSINSA-N	0	0	146.211	0.299	10	30		ACEERN
CN1N(CCC=O)C(=O)CC12CC2	257933381	573042381	/nfs/dbraw/zinc/04/23/81/573042381.db2.gz	TXNCBVFGKRMKCU-UHFFFAOYSA-N	0	0	182.223	0.187	10	30		ACEERN
O=CCCO[C@H]1CCOC1	82454369	573042497	/nfs/dbraw/zinc/04/24/97/573042497.db2.gz	PRBBXRCPRCSNQP-ZETCQYMHSA-N	0	0	144.170	0.381	10	30		ACEERN
N#CCc1ccnc(=S)[nH]1	259599883	573042645	/nfs/dbraw/zinc/04/26/45/573042645.db2.gz	CQAFLXVSUBXYMQ-UHFFFAOYSA-N	0	0	151.194	0.831	10	30		ACEERN
CN(CC#N)C[C@@H](O)c1ccc[nH]1	259598107	573042665	/nfs/dbraw/zinc/04/26/65/573042665.db2.gz	FEQPCFFVUMYBKO-SECBINFHSA-N	0	0	179.223	0.503	10	30		ACEERN
COc1csc(C(N)=NN)c1	88032643	573042752	/nfs/dbraw/zinc/04/27/52/573042752.db2.gz	UJCRVGYRHKNXER-UHFFFAOYSA-N	0	0	171.225	0.336	10	30		ACEERN
N#CCO[C@@H]1CCOC1	82453691	573042923	/nfs/dbraw/zinc/04/29/23/573042923.db2.gz	DSPQYCVRTYRSTE-ZCFIWIBFSA-N	0	0	127.143	0.315	10	30		ACEERN
CNC(=NN)c1cc(OC)cs1	88032614	573042992	/nfs/dbraw/zinc/04/29/92/573042992.db2.gz	UKENWWSQPORCGP-UHFFFAOYSA-N	0	0	185.252	0.596	10	30		ACEERN
CCNc1ncc(C#N)c(N)n1	238259399	573044723	/nfs/dbraw/zinc/04/47/23/573044723.db2.gz	VTUVQRFOMRDRAL-UHFFFAOYSA-N	0	0	163.184	0.362	10	30		ACEERN
N#C[C@@H]1CNCCN1CCCF	88026438	573043130	/nfs/dbraw/zinc/04/31/30/573043130.db2.gz	YEXVPAPWQDJVNU-MRVPVSSYSA-N	0	0	171.219	0.143	10	30		ACEERN
CC(C)[C@](C)(S)C(N)=O	104592118	573043151	/nfs/dbraw/zinc/04/31/51/573043151.db2.gz	LANMNYKDRKVNJR-LURJTMIESA-N	0	0	147.243	0.816	10	30		ACEERN
CCC[C@H](O)C#CC1(C)OCCO1	238259461	573044620	/nfs/dbraw/zinc/04/46/20/573044620.db2.gz	PBMGXBWRXATRKD-VIFPVBQESA-N	0	0	184.235	0.914	10	30		ACEERN
CCN(CC#N)C(=O)c1ccno1	308248285	573043377	/nfs/dbraw/zinc/04/33/77/573043377.db2.gz	ZDQJDUDDTUHUQN-UHFFFAOYSA-N	0	0	179.179	0.660	10	30		ACEERN
C=CCOC(=O)N=C(C)N	104589223	573043378	/nfs/dbraw/zinc/04/33/78/573043378.db2.gz	BJFBKFBDTXKUCG-UHFFFAOYSA-N	0	0	142.158	0.686	10	30		ACEERN
CC[C@@H](O)CNN=C[C@@H]1CCOC1	308247828	573043427	/nfs/dbraw/zinc/04/34/27/573043427.db2.gz	YGNQRSDQGKYBNK-DTWKUNHWSA-N	0	0	186.255	0.369	10	30		ACEERN
CC[C@H](O)CNN=C[C@@H]1CCOC1	308247829	573043450	/nfs/dbraw/zinc/04/34/50/573043450.db2.gz	YGNQRSDQGKYBNK-IUCAKERBSA-N	0	0	186.255	0.369	10	30		ACEERN
C#CCCNC(=O)[C@H](O)CCCC	308248002	573043485	/nfs/dbraw/zinc/04/34/85/573043485.db2.gz	YPMOYTXNUKHUEN-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
O=CC[C@H]1CSC[C@H]1O	259318350	573043528	/nfs/dbraw/zinc/04/35/28/573043528.db2.gz	OBCGUDAHZJWZOT-NTSWFWBYSA-N	0	0	146.211	0.299	10	30		ACEERN
CC(C)(C)OCCC(=O)ONN	85496046	573043531	/nfs/dbraw/zinc/04/35/31/573043531.db2.gz	OCUSDTSMQXAKMO-UHFFFAOYSA-N	0	0	176.216	0.113	10	30		ACEERN
COCCCc1nc(CC=O)no1	257934115	573043570	/nfs/dbraw/zinc/04/35/70/573043570.db2.gz	HITQPZWAPHHKKM-UHFFFAOYSA-N	0	0	184.195	0.390	10	30		ACEERN
COc1cc(CC#N)nc(C)n1	85484015	573043573	/nfs/dbraw/zinc/04/35/73/573043573.db2.gz	CVCQIAKCKYDQTK-UHFFFAOYSA-N	0	0	163.180	0.860	10	30		ACEERN
N#CCSCC(=O)Nn1cccc1	308248011	573043610	/nfs/dbraw/zinc/04/36/10/573043610.db2.gz	YQAWHDZWWWKBLF-UHFFFAOYSA-N	0	0	195.247	0.815	10	30		ACEERN
CCNC(=NN)c1cc(OC)cs1	88032618	573043612	/nfs/dbraw/zinc/04/36/12/573043612.db2.gz	FMZGTTFPQHEHAW-UHFFFAOYSA-N	0	0	199.279	0.987	10	30		ACEERN
C#CCNc1ncnc(OC)c1C	85485323	573043678	/nfs/dbraw/zinc/04/36/78/573043678.db2.gz	PWDVMJMSNDATJX-UHFFFAOYSA-N	0	0	177.207	0.839	10	30		ACEERN
O=CC[C@@H]1CSC[C@H]1O	259318353	573043686	/nfs/dbraw/zinc/04/36/86/573043686.db2.gz	OBCGUDAHZJWZOT-PHDIDXHHSA-N	0	0	146.211	0.299	10	30		ACEERN
C[C@H]1CCC(=NO)C1=O	395057812	573043734	/nfs/dbraw/zinc/04/37/34/573043734.db2.gz	QNIZYLFMIUNPBB-BYPYZUCNSA-N	0	0	127.143	0.816	10	30		ACEERN
CCOC(=O)[C@H]1CC(C#N)=NO1	257933577	573043824	/nfs/dbraw/zinc/04/38/24/573043824.db2.gz	BZYOUWSUSLJWER-ZCFIWIBFSA-N	0	0	168.152	0.218	10	30		ACEERN
C=C=N[C@H](C)N	104590625	573043898	/nfs/dbraw/zinc/04/38/98/573043898.db2.gz	AYLJSXKWLAHQBP-SCSAIBSYSA-N	0	0	84.122	0.147	10	30		ACEERN
CCc1cn(CCC#N)c(=O)[nH]c1=O	85486648	573044760	/nfs/dbraw/zinc/04/47/60/573044760.db2.gz	WEUJQGQYQVYKMI-UHFFFAOYSA-N	0	0	193.206	0.013	10	30		ACEERN
CCOCC#CCCO	238258286	573044124	/nfs/dbraw/zinc/04/41/24/573044124.db2.gz	TWMAEEIDTMDNFW-UHFFFAOYSA-N	0	0	128.171	0.409	10	30		ACEERN
C=CC(C=C)OC(N)=O	104589807	573044132	/nfs/dbraw/zinc/04/41/32/573044132.db2.gz	YXYLWZWQLQENJS-UHFFFAOYSA-N	0	0	127.143	0.822	10	30		ACEERN
CCC[C@@H](O)[C@@]1(S)CCOC1=O	238258833	573044293	/nfs/dbraw/zinc/04/42/93/573044293.db2.gz	ANHHILRGYGSMLV-SVRRBLITSA-N	0	0	190.264	0.763	10	30		ACEERN
C=CC(C)(C)[C@H](O)[C@H](O)C(C)(C)O	308126481	573044301	/nfs/dbraw/zinc/04/43/01/573044301.db2.gz	AUMSCTFNONJWQN-SFYZADRCSA-N	0	0	188.267	0.691	10	30		ACEERN
CC(=O)C=C(N)C(C)(C)O	104588871	573044779	/nfs/dbraw/zinc/04/47/79/573044779.db2.gz	GIHADDJXPVWDQJ-XQRVVYSFSA-N	0	0	143.186	0.189	10	30		ACEERN
CCCOCCOC(=O)NCC#N	308248255	573044356	/nfs/dbraw/zinc/04/43/56/573044356.db2.gz	ZBRAWYKUBXYHEU-UHFFFAOYSA-N	0	0	186.211	0.663	10	30		ACEERN
CC(C)(C)SCCC(=O)ONN	85497612	573044383	/nfs/dbraw/zinc/04/43/83/573044383.db2.gz	NTUCLXQDWOSQAQ-UHFFFAOYSA-N	0	0	192.284	0.830	10	30		ACEERN
O=CCCO[C@@H]1CCOC1	82454368	573044781	/nfs/dbraw/zinc/04/47/81/573044781.db2.gz	PRBBXRCPRCSNQP-SSDOTTSWSA-N	0	0	144.170	0.381	10	30		ACEERN
C=C[C@@H]1C[C@]1([NH3+])[P@@H](=O)[O-]	104590872	573044471	/nfs/dbraw/zinc/04/44/71/573044471.db2.gz	GUSMTCDNLOJXMH-UHNVWZDZSA-N	0	0	147.114	0.314	10	30		ACEERN
N#C[C@H]1CNCCN1CCCF	88026439	573044484	/nfs/dbraw/zinc/04/44/84/573044484.db2.gz	YEXVPAPWQDJVNU-QMMMGPOBSA-N	0	0	171.219	0.143	10	30		ACEERN
COc1ncnc(CC#N)c1C	85484588	573044509	/nfs/dbraw/zinc/04/45/09/573044509.db2.gz	BCEZURNSFWIZPD-UHFFFAOYSA-N	0	0	163.180	0.860	10	30		ACEERN
CCN(C)[NH+]=Cc1ccc(N)nc1	308234237	573044605	/nfs/dbraw/zinc/04/46/05/573044605.db2.gz	QEAVWTGAMYFUDT-UHFFFAOYSA-N	0	0	178.239	0.949	10	30		ACEERN
CC1(C)N[C@@H](C#N)C(C)(C)N[C@H]1C#N	238258534	573044689	/nfs/dbraw/zinc/04/46/89/573044689.db2.gz	FBVBFBBFXDAHPF-YUMQZZPRSA-N	0	0	192.266	0.521	10	30		ACEERN
C=CCOC(=O)CNC(=O)CCC	308248405	573044800	/nfs/dbraw/zinc/04/48/00/573044800.db2.gz	ZICFLDJCLPDPEG-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C[C@H](C#N)NCC1(O)CCOCC1	88034362	573044820	/nfs/dbraw/zinc/04/48/20/573044820.db2.gz	WXHYPSJTBHVMNG-MRVPVSSYSA-N	0	0	184.239	0.030	10	30		ACEERN
CC1(CC[C@H](N)C#N)N=N1	104591897	573045017	/nfs/dbraw/zinc/04/50/17/573045017.db2.gz	GDOXUVVEECVSHR-YFKPBYRVSA-N	0	0	138.174	0.799	10	30		ACEERN
COc1ncnc([C@H](C#N)CO)c1C	85484589	573045038	/nfs/dbraw/zinc/04/50/38/573045038.db2.gz	CEEXAGZOTPZBEF-SSDOTTSWSA-N	0	0	193.206	0.393	10	30		ACEERN
Cc1cc(CO)cc(C#N)n1	113974469	573045056	/nfs/dbraw/zinc/04/50/56/573045056.db2.gz	AAHOCHRAAVKOEE-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
NC(=O)NCC(=O)C=O	104591064	573045183	/nfs/dbraw/zinc/04/51/83/573045183.db2.gz	RRYDVAPFSJVQDH-QVCLROBRSA-N	0	0	130.103	0.093	10	30		ACEERN
CC#CC(=O)N[C@@H](CC)CCOC	308234286	573045190	/nfs/dbraw/zinc/04/51/90/573045190.db2.gz	QHBTZEQMRQCQEW-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
O=CC[C@@H]1CSC[C@@H]1O	259318355	573045202	/nfs/dbraw/zinc/04/52/02/573045202.db2.gz	OBCGUDAHZJWZOT-RITPCOANSA-N	0	0	146.211	0.299	10	30		ACEERN
CCCCOCCC(=O)ONN	85496105	573045288	/nfs/dbraw/zinc/04/52/88/573045288.db2.gz	CLCMJQMTQDJRGF-UHFFFAOYSA-N	0	0	176.216	0.115	10	30		ACEERN
CCC[C@H](O)C#CC#CC(C)(C)O	238259351	573045350	/nfs/dbraw/zinc/04/53/50/573045350.db2.gz	WNTXUKFKOLZSBV-JTQLQIEISA-N	0	0	180.247	0.925	10	30		ACEERN
CCOCC#CC(C)=O	238258263	573045418	/nfs/dbraw/zinc/04/54/18/573045418.db2.gz	YFZVRAUGFVJXRQ-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
CC(=N)N=NC(C)C	104588863	573046973	/nfs/dbraw/zinc/04/69/73/573046973.db2.gz	WSSDAVLYXVKGGV-UHFFFAOYSA-N	0	0	113.164	0.759	10	30		ACEERN
COc1ccsc1C(N)=NN	88032646	573045490	/nfs/dbraw/zinc/04/54/90/573045490.db2.gz	QFPTVDXGXBWYFO-UHFFFAOYSA-N	0	0	171.225	0.336	10	30		ACEERN
CC1=NCCc2c1cc(O)c(O)c2O	238258564	573045596	/nfs/dbraw/zinc/04/55/96/573045596.db2.gz	YNRADCRDRITLIP-MRVPVSSYSA-N	0	0	193.202	0.533	10	30		ACEERN
C#Cc1cccc(C(=O)NCC)n1	238259169	573045614	/nfs/dbraw/zinc/04/56/14/573045614.db2.gz	VOLAPKSQQJTLNS-UHFFFAOYSA-N	0	0	174.203	0.813	10	30		ACEERN
CN(CC#N)CCCF	88025248	573045672	/nfs/dbraw/zinc/04/56/72/573045672.db2.gz	GWWVNAXABDKLOC-UHFFFAOYSA-N	0	0	130.166	0.801	10	30		ACEERN
C=C=N[C@@H](C)N	104590622	573045680	/nfs/dbraw/zinc/04/56/80/573045680.db2.gz	AYLJSXKWLAHQBP-BYPYZUCNSA-N	0	0	84.122	0.147	10	30		ACEERN
C#CCNc1cc(OC)nc(C)n1	85485520	573045711	/nfs/dbraw/zinc/04/57/11/573045711.db2.gz	LRQONFQDHLYFSZ-UHFFFAOYSA-N	0	0	177.207	0.839	10	30		ACEERN
N/C=C/CC=O	104590840	573045712	/nfs/dbraw/zinc/04/57/12/573045712.db2.gz	ZQTUIQYQQKSGEY-HNQUOIGGSA-N	0	0	85.106	0.048	10	30		ACEERN
C[C@@H](C#N)NCC1(O)CCOCC1	88034360	573045852	/nfs/dbraw/zinc/04/58/52/573045852.db2.gz	WXHYPSJTBHVMNG-QMMMGPOBSA-N	0	0	184.239	0.030	10	30		ACEERN
C#CCC/C(N)=N/O	104590209	573046994	/nfs/dbraw/zinc/04/69/94/573046994.db2.gz	JBKZUZXISCOJCH-UHFFFAOYSA-N	0	0	112.132	0.146	10	30		ACEERN
COc1cc([C@@H](C#N)CO)nc(C)n1	85484017	573046071	/nfs/dbraw/zinc/04/60/71/573046071.db2.gz	MNWREUIBILKXBV-ZETCQYMHSA-N	0	0	193.206	0.393	10	30		ACEERN
CC[C@H](O)C(=O)N(CC#N)C1CC1	308247449	573046084	/nfs/dbraw/zinc/04/60/84/573046084.db2.gz	XOJULIFCHKZMIP-QMMMGPOBSA-N	0	0	182.223	0.272	10	30		ACEERN
CC(C)/C=N/C(N)=O	104591913	573047010	/nfs/dbraw/zinc/04/70/10/573047010.db2.gz	BPBWQJOFULENOZ-XVNBXDOJSA-N	0	0	114.148	0.792	10	30		ACEERN
CCNC(=NN)c1sccc1OC	88032620	573046180	/nfs/dbraw/zinc/04/61/80/573046180.db2.gz	YVWQBXHOCORCLX-UHFFFAOYSA-N	0	0	199.279	0.987	10	30		ACEERN
C#CCCC/C(N)=N/O	104590222	573046292	/nfs/dbraw/zinc/04/62/92/573046292.db2.gz	GHVWRNNFGYVYTP-UHFFFAOYSA-N	0	0	126.159	0.536	10	30		ACEERN
COc1ncnc([C@@H](C#N)CO)c1C	85484590	573046300	/nfs/dbraw/zinc/04/63/00/573046300.db2.gz	CEEXAGZOTPZBEF-ZETCQYMHSA-N	0	0	193.206	0.393	10	30		ACEERN
N#CC1(C(N)=S)CC1	104589314	573046306	/nfs/dbraw/zinc/04/63/06/573046306.db2.gz	OPPHGNZNIKGBRH-UHFFFAOYSA-N	0	0	126.184	0.576	10	30		ACEERN
COc1cc([C@H](C#N)CO)nc(C)n1	85484016	573046577	/nfs/dbraw/zinc/04/65/77/573046577.db2.gz	MNWREUIBILKXBV-SSDOTTSWSA-N	0	0	193.206	0.393	10	30		ACEERN
N/C(CCCF)=N\O	88025202	573046623	/nfs/dbraw/zinc/04/66/23/573046623.db2.gz	CZSOYUHBAQNLRE-UHFFFAOYSA-N	0	0	120.127	0.483	10	30		ACEERN
N#CCO[C@H]1CCOC1	82453693	573046688	/nfs/dbraw/zinc/04/66/88/573046688.db2.gz	DSPQYCVRTYRSTE-LURJTMIESA-N	0	0	127.143	0.315	10	30		ACEERN
CC1(C)N[C@@H](/C=N/O)CO1	238258781	573046766	/nfs/dbraw/zinc/04/67/66/573046766.db2.gz	OBFQHOJCOPYDSC-SOKWOWHQSA-N	0	0	144.174	0.171	10	30		ACEERN
C#CC[C@@](O)(CCC)[C@H](C)O	238258574	573046842	/nfs/dbraw/zinc/04/68/42/573046842.db2.gz	FFTGHHLMOWPXCN-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
CC(C)[C@@](C)(S)C(N)=O	104592122	573046853	/nfs/dbraw/zinc/04/68/53/573046853.db2.gz	LANMNYKDRKVNJR-ZCFIWIBFSA-N	0	0	147.243	0.816	10	30		ACEERN
COC(=O)C[C@H](C)NC1=CC(=O)CC1	308486681	573046905	/nfs/dbraw/zinc/04/69/05/573046905.db2.gz	OZHMQDARGJRPRD-ZETCQYMHSA-N	0	0	197.234	0.774	10	30		ACEERN
CCOc1cc(CC#N)ncn1	85483088	573046915	/nfs/dbraw/zinc/04/69/15/573046915.db2.gz	NUIZFHAFDWWMCT-UHFFFAOYSA-N	0	0	163.180	0.941	10	30		ACEERN
C[C@@H]1C[C@@H](OS(C)(=O)=O)CO1	401940142	573047264	/nfs/dbraw/zinc/04/72/64/573047264.db2.gz	OISZNNLGHNRSFP-PHDIDXHHSA-N	0	0	180.225	0.140	10	30		ACEERN
COCCCCN=Nc1nc[nH]n1	308486904	573047281	/nfs/dbraw/zinc/04/72/81/573047281.db2.gz	PMHKEBDPCFZUIV-UHFFFAOYSA-N	0	0	183.215	0.629	10	30		ACEERN
C[C@@H]1C[C@H](OS(C)(=O)=O)CO1	401940143	573047405	/nfs/dbraw/zinc/04/74/05/573047405.db2.gz	OISZNNLGHNRSFP-RITPCOANSA-N	0	0	180.225	0.140	10	30		ACEERN
CC[C@H](O)CNN=C[C@H]1CCOC1	308247827	573047420	/nfs/dbraw/zinc/04/74/20/573047420.db2.gz	YGNQRSDQGKYBNK-BDAKNGLRSA-N	0	0	186.255	0.369	10	30		ACEERN
C=C1[C@@H]([C@@H](N)C#N)C1(F)F	104588814	573047626	/nfs/dbraw/zinc/04/76/26/573047626.db2.gz	KVGJLVUNMNMPCH-WHFBIAKZSA-N	0	0	144.124	0.659	10	30		ACEERN
N#Cc1cncn1-c1cc[nH]n1	259317747	573047845	/nfs/dbraw/zinc/04/78/45/573047845.db2.gz	JWGWSWFSJADUCK-UHFFFAOYSA-N	0	0	159.152	0.467	10	30		ACEERN
CC1(CC[C@@H](N)C#N)N=N1	104591899	573047849	/nfs/dbraw/zinc/04/78/49/573047849.db2.gz	GDOXUVVEECVSHR-RXMQYKEDSA-N	0	0	138.174	0.799	10	30		ACEERN
C[C@H]1C[C@@H](OS(C)(=O)=O)CO1	401940140	573047889	/nfs/dbraw/zinc/04/78/89/573047889.db2.gz	OISZNNLGHNRSFP-NTSWFWBYSA-N	0	0	180.225	0.140	10	30		ACEERN
CC1(C)NN1CCC=O	238258350	573047941	/nfs/dbraw/zinc/04/79/41/573047941.db2.gz	SOKDYLCAQUYKBG-UHFFFAOYSA-N	0	0	128.175	0.132	10	30		ACEERN
CC1(C)N[C@@H](C#N)C(C)(C)N[C@@H]1C#N	238259020	573048229	/nfs/dbraw/zinc/04/82/29/573048229.db2.gz	FBVBFBBFXDAHPF-OCAPTIKFSA-N	0	0	192.266	0.521	10	30		ACEERN
N#C[C@H](N)c1ncns1	259600004	573048285	/nfs/dbraw/zinc/04/82/85/573048285.db2.gz	CTFCXXBPOJACGT-VKHMYHEASA-N	0	0	140.171	0.061	10	30		ACEERN
CC[C@H](C=O)CC1OCCO1	238259471	573048374	/nfs/dbraw/zinc/04/83/74/573048374.db2.gz	DZAIGYUMWUQEMD-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
COC(N)=CC(C)=O	104588243	573048443	/nfs/dbraw/zinc/04/84/43/573048443.db2.gz	JARVIBHVJGYPGL-HWKANZROSA-N	0	0	115.132	0.022	10	30		ACEERN
CC1(C)C(=O)C=CNC1=O	104590085	573048589	/nfs/dbraw/zinc/04/85/89/573048589.db2.gz	ZXRVQSXEHUUHMH-UHFFFAOYSA-N	0	0	139.154	0.225	10	30		ACEERN
CCNc1nc(NC)ncc1C#N	238258527	573048610	/nfs/dbraw/zinc/04/86/10/573048610.db2.gz	XWJDVCQYMWDTPR-UHFFFAOYSA-N	0	0	177.211	0.822	10	30		ACEERN
CCOC(=O)c1cc(N)nc(C#N)n1	238258798	573048624	/nfs/dbraw/zinc/04/86/24/573048624.db2.gz	UVGXLSRJELRMKF-UHFFFAOYSA-N	0	0	192.178	0.107	10	30		ACEERN
CC[C@@H](O)CN=NC[C@H]1CCOC1	308247830	573048627	/nfs/dbraw/zinc/04/86/27/573048627.db2.gz	YGNQRSDQGKYBNK-RKDXNWHRSA-N	0	0	186.255	0.369	10	30		ACEERN
CCN(C(=O)CC#N)c1ncc[nH]1	308248258	573048679	/nfs/dbraw/zinc/04/86/79/573048679.db2.gz	ZCALZTKBJCIOEJ-UHFFFAOYSA-N	0	0	178.195	0.676	10	30		ACEERN
CCNC1=C(O)C(=O)C(C)C1	238259298	573048708	/nfs/dbraw/zinc/04/87/08/573048708.db2.gz	OBJVPKBAMUKSOM-LURJTMIESA-N	0	0	155.197	0.769	10	30		ACEERN
CC1(C)N[C@@H](/C=N/O)C(C)(C)N1O	238258762	573048726	/nfs/dbraw/zinc/04/87/26/573048726.db2.gz	GRLHFHFZTHSXNC-HOITVRGQSA-N	0	0	187.243	0.624	10	30		ACEERN
C#CC[C@@](O)(CCC)[C@@H](C)O	238258561	573048741	/nfs/dbraw/zinc/04/87/41/573048741.db2.gz	FFTGHHLMOWPXCN-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
COC(=O)C[C@@H](C)NC1=CC(=O)CC1	308486680	573048816	/nfs/dbraw/zinc/04/88/16/573048816.db2.gz	OZHMQDARGJRPRD-SSDOTTSWSA-N	0	0	197.234	0.774	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)CCCC	308248003	573048825	/nfs/dbraw/zinc/04/88/25/573048825.db2.gz	YPMOYTXNUKHUEN-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
C[C@@]1(COC2CCOCC2)CO1	85501881	573048946	/nfs/dbraw/zinc/04/89/46/573048946.db2.gz	RIPRKXLIYSGLCB-SECBINFHSA-N	0	0	172.224	0.971	10	30		ACEERN
N#CCSCC(=O)Nc1ncc[nH]1	82457613	573048979	/nfs/dbraw/zinc/04/89/79/573048979.db2.gz	DAQWQPKPFKFWHY-UHFFFAOYSA-N	0	0	196.235	0.027	10	30		ACEERN
CC1=NCCc2c1cc(O)c(O)c2O	238258554	573048980	/nfs/dbraw/zinc/04/89/80/573048980.db2.gz	YNRADCRDRITLIP-QMMMGPOBSA-N	0	0	193.202	0.533	10	30		ACEERN
C[C@H]1C[C@H](OS(C)(=O)=O)CO1	401940144	573049186	/nfs/dbraw/zinc/04/91/86/573049186.db2.gz	OISZNNLGHNRSFP-WDSKDSINSA-N	0	0	180.225	0.140	10	30		ACEERN
Cn1cnnc1SC[C@@]1(C)CO1	85502045	573049192	/nfs/dbraw/zinc/04/91/92/573049192.db2.gz	YGLUTEHBOQELOR-SSDOTTSWSA-N	0	0	185.252	0.696	10	30		ACEERN
C[C@@]1(CO[C@H]2CCOC2)CO1	85501937	573049269	/nfs/dbraw/zinc/04/92/69/573049269.db2.gz	VBYCIWCRJFFCRN-JGVFFNPUSA-N	0	0	158.197	0.581	10	30		ACEERN
C[C@@]1(CSc2nccc(=O)[nH]2)CO1	85502080	573049281	/nfs/dbraw/zinc/04/92/81/573049281.db2.gz	VCUIZYVNEQCRGU-QMMMGPOBSA-N	0	0	198.247	0.651	10	30		ACEERN
C[C@]1(COC2CCOCC2)CO1	85501880	573049317	/nfs/dbraw/zinc/04/93/17/573049317.db2.gz	RIPRKXLIYSGLCB-VIFPVBQESA-N	0	0	172.224	0.971	10	30		ACEERN
C[C@]1(CSc2nccc(=O)[nH]2)CO1	85502079	573049408	/nfs/dbraw/zinc/04/94/08/573049408.db2.gz	VCUIZYVNEQCRGU-MRVPVSSYSA-N	0	0	198.247	0.651	10	30		ACEERN
Cn1nnnc1SC[C@]1(C)CO1	85502010	573049531	/nfs/dbraw/zinc/04/95/31/573049531.db2.gz	HQYRYTLEQNWCTG-LURJTMIESA-N	0	0	186.240	0.091	10	30		ACEERN
CC1(C)N[C@H](C#N)C(C)(C)N[C@@H]1C#N	238259009	573049592	/nfs/dbraw/zinc/04/95/92/573049592.db2.gz	FBVBFBBFXDAHPF-HTQZYQBOSA-N	0	0	192.266	0.521	10	30		ACEERN
C[C@@](N)(C#N)CO[C@@H]1CCOC1	82455230	573049633	/nfs/dbraw/zinc/04/96/33/573049633.db2.gz	XLMHFLKVRMALFI-HTQZYQBOSA-N	0	0	170.212	0.033	10	30		ACEERN
Cn1cnnc1SC[C@]1(C)CO1	85502046	573050253	/nfs/dbraw/zinc/05/02/53/573050253.db2.gz	YGLUTEHBOQELOR-ZETCQYMHSA-N	0	0	185.252	0.696	10	30		ACEERN
C=C1C(=O)CC[C@@H]1CO	141877681	573050297	/nfs/dbraw/zinc/05/02/97/573050297.db2.gz	FOYDOOOEVQNRGQ-ZCFIWIBFSA-N	0	0	126.155	0.514	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)CCCC	308238436	573050768	/nfs/dbraw/zinc/05/07/68/573050768.db2.gz	RPNSAPCFRYWFRT-DTWKUNHWSA-N	0	0	183.251	0.675	10	30		ACEERN
C#CCN(CC1CC1)C(=O)NOC	308248931	573050363	/nfs/dbraw/zinc/05/03/63/573050363.db2.gz	AMQVDGHAISRFNV-UHFFFAOYSA-N	0	0	182.223	0.603	10	30		ACEERN
C[C@@](N)(C#N)CO[C@H]1CCOC1	82455232	573050365	/nfs/dbraw/zinc/05/03/65/573050365.db2.gz	XLMHFLKVRMALFI-JGVFFNPUSA-N	0	0	170.212	0.033	10	30		ACEERN
COCCOC[C@]1(C)CO1	85501675	573050426	/nfs/dbraw/zinc/05/04/26/573050426.db2.gz	IPLMYGWMPWAQLN-SSDOTTSWSA-N	0	0	146.186	0.438	10	30		ACEERN
C#C/C=C\C[C@@H]1O[C@H](CO)C[C@H]1O	308238516	573050429	/nfs/dbraw/zinc/05/04/29/573050429.db2.gz	XDRFGIPBVJRGQW-VUCKIDGMSA-N	0	0	182.219	0.077	10	30		ACEERN
C#CCN(C)Cc1ncnn1CC	308249824	573050488	/nfs/dbraw/zinc/05/04/88/573050488.db2.gz	AZDRQLZNQJXNMP-UHFFFAOYSA-N	0	0	178.239	0.363	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)NC(C)=O	308248987	573050592	/nfs/dbraw/zinc/05/05/92/573050592.db2.gz	GUOLMCJLLICHAF-RNFRBKRXSA-N	0	0	183.207	0.076	10	30		ACEERN
C#CCN(CC#CC)CCC(C)=O	308249486	573050721	/nfs/dbraw/zinc/05/07/21/573050721.db2.gz	DUOOOZGSQVUGNU-UHFFFAOYSA-N	0	0	177.247	0.924	10	30		ACEERN
C=CCO[C@H](C)CNCC(=O)OC	308205450	573050611	/nfs/dbraw/zinc/05/06/11/573050611.db2.gz	YMAQBZDZDUAMFO-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
C#CC(=O)NCCOCCC(C)C	308250060	573050625	/nfs/dbraw/zinc/05/06/25/573050625.db2.gz	HALDSGOBXBVGPW-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
C[C@@]1(CSc2nc[nH]n2)CO1	85502014	573050645	/nfs/dbraw/zinc/05/06/45/573050645.db2.gz	JELOIINVWDBBHK-LURJTMIESA-N	0	0	171.225	0.686	10	30		ACEERN
CC[C@@H](C#N)CC(N)=O	104594533	573050686	/nfs/dbraw/zinc/05/06/86/573050686.db2.gz	LHJUGZMQHLBJMC-RXMQYKEDSA-N	0	0	126.159	0.412	10	30		ACEERN
C[C@](N)(C#N)CO[C@H]1CCOC1	82455231	573050740	/nfs/dbraw/zinc/05/07/40/573050740.db2.gz	XLMHFLKVRMALFI-YUMQZZPRSA-N	0	0	170.212	0.033	10	30		ACEERN
CCC[C@H](O)C#CN1CCOC1=O	238259756	573050826	/nfs/dbraw/zinc/05/08/26/573050826.db2.gz	OHBDHSNGFQIFDI-QMMMGPOBSA-N	0	0	183.207	0.561	10	30		ACEERN
C#CCCC(=O)N[C@H](CC)C(=O)OC	308487324	573050962	/nfs/dbraw/zinc/05/09/62/573050962.db2.gz	PHAQQOVXGDBNTJ-MRVPVSSYSA-N	0	0	197.234	0.468	10	30		ACEERN
CN1CCC[C@H](C(=O)C#N)C1	259319957	573051945	/nfs/dbraw/zinc/05/19/45/573051945.db2.gz	XSWGQGGJIAHBKM-ZETCQYMHSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[N-]C(=O)C1([NH3+])CCC1	88051502	573055063	/nfs/dbraw/zinc/05/50/63/573055063.db2.gz	ZJKQASWSUOOSNV-UHFFFAOYSA-N	0	0	139.158	0.305	10	30		ACEERN
CC(N)=C1C=CC=CC1=O	104597794	573057207	/nfs/dbraw/zinc/05/72/07/573057207.db2.gz	VLGMTRVVKDTYOB-SREVYHEPSA-N	0	0	135.166	0.914	10	30		ACEERN
C[C@H]1C[C@]1(N)C#N	104596590	573052148	/nfs/dbraw/zinc/05/21/48/573052148.db2.gz	HMXPFNGLWZZLHO-WHFBIAKZSA-N	0	0	96.133	0.247	10	30		ACEERN
C[C@@]1(CO[C@@H]2CCOC2)CO1	85501935	573052158	/nfs/dbraw/zinc/05/21/58/573052158.db2.gz	VBYCIWCRJFFCRN-HTQZYQBOSA-N	0	0	158.197	0.581	10	30		ACEERN
Cc1nc(SC[C@]2(C)CO2)n[nH]1	85502125	573052198	/nfs/dbraw/zinc/05/21/98/573052198.db2.gz	GTDMSFPFGOVUPH-ZETCQYMHSA-N	0	0	185.252	0.994	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)NC(C)=O	308248982	573052851	/nfs/dbraw/zinc/05/28/51/573052851.db2.gz	GUOLMCJLLICHAF-BQBZGAKWSA-N	0	0	183.207	0.076	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)NC(C)=O	308248989	573052294	/nfs/dbraw/zinc/05/22/94/573052294.db2.gz	GUOLMCJLLICHAF-RQJHMYQMSA-N	0	0	183.207	0.076	10	30		ACEERN
C#CCOCCC(=O)N[C@@H]1C[C@@H]1C	308249554	573052373	/nfs/dbraw/zinc/05/23/73/573052373.db2.gz	AJMMCBXWWHNUAT-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@]1(CSc2nc[nH]n2)CO1	85502013	573052417	/nfs/dbraw/zinc/05/24/17/573052417.db2.gz	JELOIINVWDBBHK-ZCFIWIBFSA-N	0	0	171.225	0.686	10	30		ACEERN
C=C1C(=O)CC[C@H]1CO	141877450	573052471	/nfs/dbraw/zinc/05/24/71/573052471.db2.gz	FOYDOOOEVQNRGQ-LURJTMIESA-N	0	0	126.155	0.514	10	30		ACEERN
NC(=O)/N=C1/CCCO1	104594107	573052524	/nfs/dbraw/zinc/05/25/24/573052524.db2.gz	AUAKRTMCAWQWMR-DAXSKMNVSA-N	0	0	128.131	0.274	10	30		ACEERN
CC(N)=CC(=O)C(F)F	104595081	573052559	/nfs/dbraw/zinc/05/25/59/573052559.db2.gz	IEBNMCUCRPIHSY-IHWYPQMZSA-N	0	0	135.113	0.683	10	30		ACEERN
C=C1CC[C@H](C(=O)[O-])[C@@H]1[NH3+]	104594213	573052583	/nfs/dbraw/zinc/05/25/83/573052583.db2.gz	MHIUKOLUZJMKNW-NTSWFWBYSA-N	0	0	141.170	0.365	10	30		ACEERN
COCC(C)N=Nc1cnn(C)c1	308249952	573052617	/nfs/dbraw/zinc/05/26/17/573052617.db2.gz	DYJIWXKRNROTBE-UHFFFAOYSA-N	0	0	182.227	0.854	10	30		ACEERN
C=CCN(C)[C@@H](COC)C(=O)OC	308249993	573052754	/nfs/dbraw/zinc/05/27/54/573052754.db2.gz	FBFKTWSQWOMTEM-QMMMGPOBSA-N	0	0	187.239	0.292	10	30		ACEERN
COCCOC[C@@]1(C)CO1	85501674	573052797	/nfs/dbraw/zinc/05/27/97/573052797.db2.gz	IPLMYGWMPWAQLN-ZETCQYMHSA-N	0	0	146.186	0.438	10	30		ACEERN
C[C@@H]1CC[C@@H](C#N)NC1=O	104604495	573061064	/nfs/dbraw/zinc/06/10/64/573061064.db2.gz	KSRZKLVIIKKFQA-RITPCOANSA-N	0	0	138.170	0.425	10	30		ACEERN
COc1cccc([C@H](C#N)CO)n1	82460472	573053167	/nfs/dbraw/zinc/05/31/67/573053167.db2.gz	HDUJBQBNFGXIFP-SSDOTTSWSA-N	0	0	178.191	0.690	10	30		ACEERN
C/C=C/[C@H](N)C#N	104592241	573053190	/nfs/dbraw/zinc/05/31/90/573053190.db2.gz	UDBVZFBXPKOLMJ-HRJJCQLASA-N	0	0	96.133	0.413	10	30		ACEERN
CCO/C(C)=C/C#CCO	238273782	573053197	/nfs/dbraw/zinc/05/31/97/573053197.db2.gz	FJXPXSMFYORRCJ-SOFGYWHQSA-N	0	0	140.182	0.922	10	30		ACEERN
CCCNC(=O)N1CCO[C@@H](C#N)C1	82474193	573053225	/nfs/dbraw/zinc/05/32/25/573053225.db2.gz	DGUFFFPFQNPDAY-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C[C@H](CC#N)N1CCn2cnnc2C1	82471214	573053266	/nfs/dbraw/zinc/05/32/66/573053266.db2.gz	KXOTVCGXGLZNRM-MRVPVSSYSA-N	0	0	191.238	0.396	10	30		ACEERN
C=CCNC(=O)CCNC(=O)CC	308249573	573053279	/nfs/dbraw/zinc/05/32/79/573053279.db2.gz	AKFJYNLYUUPTFL-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
Cc1nn(C2COC2)c(C)c1C#N	257937330	573053390	/nfs/dbraw/zinc/05/33/90/573053390.db2.gz	UMXIRURWBNJDGQ-UHFFFAOYSA-N	0	0	177.207	0.943	10	30		ACEERN
CN1CCC[C@@H](C(=O)C#N)C1	259319954	573054137	/nfs/dbraw/zinc/05/41/37/573054137.db2.gz	XSWGQGGJIAHBKM-SSDOTTSWSA-N	0	0	152.197	0.421	10	30		ACEERN
C=CCN(C)[C@H](COC)C(=O)OC	308249992	573053568	/nfs/dbraw/zinc/05/35/68/573053568.db2.gz	FBFKTWSQWOMTEM-MRVPVSSYSA-N	0	0	187.239	0.292	10	30		ACEERN
CC[C@@H](CC=O)OC=O	238260020	573053605	/nfs/dbraw/zinc/05/36/05/573053605.db2.gz	HWJWUAKMQLHXTR-LURJTMIESA-N	0	0	130.143	0.527	10	30		ACEERN
N/C(=N/O)c1cc(F)c[nH]1	104593448	573053631	/nfs/dbraw/zinc/05/36/31/573053631.db2.gz	QZPIDIUOSHLVKC-UHFFFAOYSA-N	0	0	143.121	0.248	10	30		ACEERN
C#CCN(CC)C(=O)c1c[nH]cn1	308249103	573053634	/nfs/dbraw/zinc/05/36/34/573053634.db2.gz	APPGXOMBBCZXEK-UHFFFAOYSA-N	0	0	177.207	0.505	10	30		ACEERN
CC[C@H](C#N)CC(N)=O	104594528	573053726	/nfs/dbraw/zinc/05/37/26/573053726.db2.gz	LHJUGZMQHLBJMC-YFKPBYRVSA-N	0	0	126.159	0.412	10	30		ACEERN
C=C[C@@H](C)N1CCO[C@H](C#N)C1	82474087	573053748	/nfs/dbraw/zinc/05/37/48/573053748.db2.gz	YHUFMOMUUREMCG-RKDXNWHRSA-N	0	0	166.224	0.785	10	30		ACEERN
C[C@@H](CC#N)N1CCn2cnnc2C1	82471213	573054212	/nfs/dbraw/zinc/05/42/12/573054212.db2.gz	KXOTVCGXGLZNRM-QMMMGPOBSA-N	0	0	191.238	0.396	10	30		ACEERN
CCOC(=O)N1CCO[C@H](C#N)C1	82473538	573053895	/nfs/dbraw/zinc/05/38/95/573053895.db2.gz	RCEKKKGECPQAAI-SSDOTTSWSA-N	0	0	184.195	0.367	10	30		ACEERN
Cc1ccn(CC#N)c(=O)c1O	259599108	573053987	/nfs/dbraw/zinc/05/39/87/573053987.db2.gz	LZKFVOJWEFRGBX-UHFFFAOYSA-N	0	0	164.164	0.386	10	30		ACEERN
N#C[C@H](C(N)=O)C1CC1	104593286	573054026	/nfs/dbraw/zinc/05/40/26/573054026.db2.gz	MJBHJONQXZFWHB-YFKPBYRVSA-N	0	0	124.143	0.021	10	30		ACEERN
CCC[C@H](O)C#C/C=C/CO	238259964	573054079	/nfs/dbraw/zinc/05/40/79/573054079.db2.gz	WWBCKOWSMGCCOR-SGRBOOSSSA-N	0	0	154.209	0.699	10	30		ACEERN
N#CC1(C(=O)NCc2ccon2)CC1	88053209	573054100	/nfs/dbraw/zinc/05/41/00/573054100.db2.gz	PXASKKLCHCDCNC-UHFFFAOYSA-N	0	0	191.190	0.595	10	30		ACEERN
C/C=C/[C@@H](N)C#N	104592242	573054108	/nfs/dbraw/zinc/05/41/08/573054108.db2.gz	UDBVZFBXPKOLMJ-WVSAJJKCSA-N	0	0	96.133	0.413	10	30		ACEERN
CCNC(=O)c1csc(C#N)n1	238259818	573054214	/nfs/dbraw/zinc/05/42/14/573054214.db2.gz	PPPZJMMBCXGYTM-UHFFFAOYSA-N	0	0	181.220	0.764	10	30		ACEERN
C#CCONCCc1nccn1C	308486955	573054628	/nfs/dbraw/zinc/05/46/28/573054628.db2.gz	PNUMEVSUWIZHSB-UHFFFAOYSA-N	0	0	179.223	0.117	10	30		ACEERN
COc1cccc([C@@H](C#N)CO)n1	82460474	573054427	/nfs/dbraw/zinc/05/44/27/573054427.db2.gz	HDUJBQBNFGXIFP-ZETCQYMHSA-N	0	0	178.191	0.690	10	30		ACEERN
N#CCCN1CCn2cnnc2C1	82462814	573054435	/nfs/dbraw/zinc/05/44/35/573054435.db2.gz	WTXGQCKTPGOMPX-UHFFFAOYSA-N	0	0	177.211	0.007	10	30		ACEERN
CC[C@@H](CC=O)n1cncn1	238260250	573054438	/nfs/dbraw/zinc/05/44/38/573054438.db2.gz	DEVUDEOWKRVRBV-ZETCQYMHSA-N	0	0	153.185	0.818	10	30		ACEERN
CCS/C(C=O)=N/C(=O)NC	238273655	573054491	/nfs/dbraw/zinc/05/44/91/573054491.db2.gz	PCHVEOWIJQIORE-VMPITWQZSA-N	0	0	174.225	0.676	10	30		ACEERN
C[C@@H](C#N)NCc1ccon1	88053994	573054602	/nfs/dbraw/zinc/05/46/02/573054602.db2.gz	FTSKGWZGEVNMOP-LURJTMIESA-N	0	0	151.169	0.676	10	30		ACEERN
CC[C@@H](CC=O)NC(C)=O	238260001	573054667	/nfs/dbraw/zinc/05/46/67/573054667.db2.gz	SJNSPEVOLIVTDZ-ZETCQYMHSA-N	0	0	143.186	0.490	10	30		ACEERN
C#CCCC(=O)N[C@@H](CC)C(=O)OC	308487325	573054803	/nfs/dbraw/zinc/05/48/03/573054803.db2.gz	PHAQQOVXGDBNTJ-QMMMGPOBSA-N	0	0	197.234	0.468	10	30		ACEERN
C/C=C/CN1CCO[C@H](C#N)C1	82474164	573054847	/nfs/dbraw/zinc/05/48/47/573054847.db2.gz	QLHLGMHSSOIHLX-GKQMSVHHSA-N	0	0	166.224	0.787	10	30		ACEERN
CCOCC1(C=O)COC1	238262006	573055032	/nfs/dbraw/zinc/05/50/32/573055032.db2.gz	ZCSANOLIIMARKB-UHFFFAOYSA-N	0	0	144.170	0.238	10	30		ACEERN
C=CC[C@@](N)(C#N)CF	104601605	573055076	/nfs/dbraw/zinc/05/50/76/573055076.db2.gz	OVYSTIXDGHQYBD-LURJTMIESA-N	0	0	128.150	0.753	10	30		ACEERN
CCOC(=O)N1CCO[C@@H](C#N)C1	82473539	573055111	/nfs/dbraw/zinc/05/51/11/573055111.db2.gz	RCEKKKGECPQAAI-ZETCQYMHSA-N	0	0	184.195	0.367	10	30		ACEERN
C#CCCC(=O)N(CC)CCOC	308240872	573055135	/nfs/dbraw/zinc/05/51/35/573055135.db2.gz	SPJGEBHMYGJZLN-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
N#CCCCN1CCn2cnnc2C1	82471212	573055227	/nfs/dbraw/zinc/05/52/27/573055227.db2.gz	DCHXZDCBFYJYAE-UHFFFAOYSA-N	0	0	191.238	0.397	10	30		ACEERN
CCC[C@@H](C#N)C(=O)Nc1ncc[nH]1	82457906	573055377	/nfs/dbraw/zinc/05/53/77/573055377.db2.gz	YQQGJASFNYHEES-ZETCQYMHSA-N	0	0	192.222	0.710	10	30		ACEERN
COCCOCC1(C#N)CCOCC1	308487058	573055384	/nfs/dbraw/zinc/05/53/84/573055384.db2.gz	OUPRVDPIZHRMPU-UHFFFAOYSA-N	0	0	199.250	0.970	10	30		ACEERN
C=CC[C@H](O)[C@@H](O)/C=C/C(=O)OC	308240249	573055461	/nfs/dbraw/zinc/05/54/61/573055461.db2.gz	XWEJTKWMGSMFTH-JBGJSGBSSA-N	0	0	186.207	0.014	10	30		ACEERN
N#CC(=N)NCl	104599323	573055499	/nfs/dbraw/zinc/05/54/99/573055499.db2.gz	GGRCVNSYDDBZJY-UHFFFAOYSA-N	0	0	103.512	0.021	10	30		ACEERN
Cc1cc(CO)ccc1/C(N)=N/O	114048789	573055695	/nfs/dbraw/zinc/05/56/95/573055695.db2.gz	CVLMUCXVBCJTIS-UHFFFAOYSA-N	0	0	180.207	0.582	10	30		ACEERN
Nc1oncc1CS	257932842	573055762	/nfs/dbraw/zinc/05/57/62/573055762.db2.gz	PJPTZJQHAGDTGV-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
CC(N)=CC(=O)C[C@@H](C)O	104598206	573055851	/nfs/dbraw/zinc/05/58/51/573055851.db2.gz	NOSGCRGLCDWLSU-CWVDAHFDSA-N	0	0	143.186	0.189	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)Nc1ncc[nH]1	82457909	573055906	/nfs/dbraw/zinc/05/59/06/573055906.db2.gz	MZYUYAJKOZACNN-ZETCQYMHSA-N	0	0	192.222	0.566	10	30		ACEERN
CCC[C@H](O)C#CCC=O	238259599	573055917	/nfs/dbraw/zinc/05/59/17/573055917.db2.gz	ZITLIYYMJKDYOH-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
CC#C[C@H](O)C(C)(C)[C@H](O)CCO	308238719	573056200	/nfs/dbraw/zinc/05/62/00/573056200.db2.gz	XFXVZNHLPMJGBM-DTWKUNHWSA-N	0	0	186.251	0.140	10	30		ACEERN
C#CC(=O)N(CCOC)[C@H](C)CC	308250210	573056274	/nfs/dbraw/zinc/05/62/74/573056274.db2.gz	ARTPCPWIHFYAKK-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
Cc1nccn1CCNC(=O)CS	308241481	573056335	/nfs/dbraw/zinc/05/63/35/573056335.db2.gz	YRKKJZDYEIUYKI-UHFFFAOYSA-N	0	0	199.279	0.238	10	30		ACEERN
CCOC(=O)N=C(N)OC	104600754	573056538	/nfs/dbraw/zinc/05/65/38/573056538.db2.gz	OMMSECGBRSFDEZ-UHFFFAOYSA-N	0	0	146.146	0.104	10	30		ACEERN
CC(C)(C)[C@@H](C#N)C(N)=O	104598910	573056543	/nfs/dbraw/zinc/05/65/43/573056543.db2.gz	KBLWOCLIXKSHGJ-YFKPBYRVSA-N	0	0	140.186	0.658	10	30		ACEERN
CCCNC(=O)N1CCO[C@H](C#N)C1	82474192	573056563	/nfs/dbraw/zinc/05/65/63/573056563.db2.gz	DGUFFFPFQNPDAY-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
NC(=O)CC1(CS)CC1	104597257	573056601	/nfs/dbraw/zinc/05/66/01/573056601.db2.gz	BDAFXPKBMPYMFT-UHFFFAOYSA-N	0	0	145.227	0.572	10	30		ACEERN
C=CCC(CO)(CC=C)[C@H](O)CO	308240810	573057011	/nfs/dbraw/zinc/05/70/11/573057011.db2.gz	YDSRLUNQQNGNMI-SECBINFHSA-N	0	0	186.251	0.471	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1ncc[nH]1	82457904	573056886	/nfs/dbraw/zinc/05/68/86/573056886.db2.gz	KDXPZABJHCWRGR-LURJTMIESA-N	0	0	178.195	0.320	10	30		ACEERN
CSC(=NCc1ccon1)NC#N	88053299	573056967	/nfs/dbraw/zinc/05/69/67/573056967.db2.gz	SDYXAZGVJJADMS-UHFFFAOYSA-N	0	0	196.235	0.964	10	30		ACEERN
C=CCN(CC)Cc1cnnn1C	308240921	573056980	/nfs/dbraw/zinc/05/69/80/573056980.db2.gz	SRPDLZPFNQUEIW-UHFFFAOYSA-N	0	0	180.255	0.823	10	30		ACEERN
CC(C)(C)[NH2+][C@@H](CS)C(=O)[O-]	114090694	573057062	/nfs/dbraw/zinc/05/70/62/573057062.db2.gz	BRERHJJSDHDERR-YFKPBYRVSA-N	0	0	177.269	0.758	10	30		ACEERN
C=C[C@H](C)N1CCO[C@H](C#N)C1	82474086	573057084	/nfs/dbraw/zinc/05/70/84/573057084.db2.gz	YHUFMOMUUREMCG-DTWKUNHWSA-N	0	0	166.224	0.785	10	30		ACEERN
C=CCOC[C@@H](N)C#N	104601809	573057391	/nfs/dbraw/zinc/05/73/91/573057391.db2.gz	JKVULFXCDZYPER-LURJTMIESA-N	0	0	126.159	0.040	10	30		ACEERN
CS/C(N)=N/O	104599353	573057670	/nfs/dbraw/zinc/05/76/70/573057670.db2.gz	AFYQJVRKOISPQO-UHFFFAOYSA-N	0	0	106.150	0.053	10	30		ACEERN
Cc1cnn(CCC[C@H]2CO2)c(=O)c1	308488158	573057600	/nfs/dbraw/zinc/05/76/00/573057600.db2.gz	OGFKTFJKUKXTKX-VIFPVBQESA-N	0	0	194.234	0.731	10	30		ACEERN
N#CCNCc1ccon1	88053753	573057687	/nfs/dbraw/zinc/05/76/87/573057687.db2.gz	JMOGPAFEEKXAMI-UHFFFAOYSA-N	0	0	137.142	0.288	10	30		ACEERN
Cc1cc(/C(N)=N/O)on1	104597680	573059036	/nfs/dbraw/zinc/05/90/36/573059036.db2.gz	OMUIGYQLAHVKNR-UHFFFAOYSA-N	0	0	141.130	0.078	10	30		ACEERN
N#Cc1ccc2c(c1)NCC(=O)N2C#N	259320696	573058511	/nfs/dbraw/zinc/05/85/11/573058511.db2.gz	WCSVEKGUBNSQDH-UHFFFAOYSA-N	0	0	198.185	0.798	10	30		ACEERN
COCCOC[C@@]1(C#N)CCCOC1	308488197	573059179	/nfs/dbraw/zinc/05/91/79/573059179.db2.gz	PGYUFGPRCYCZCX-SNVBAGLBSA-N	0	0	199.250	0.970	10	30		ACEERN
C[C@H](C#N)NCc1ccon1	88053996	573058826	/nfs/dbraw/zinc/05/88/26/573058826.db2.gz	FTSKGWZGEVNMOP-ZCFIWIBFSA-N	0	0	151.169	0.676	10	30		ACEERN
N#CC(=O)c1ccccc1N	104601854	573058885	/nfs/dbraw/zinc/05/88/85/573058885.db2.gz	IGEZYPULXDRPBU-UHFFFAOYSA-N	0	0	146.149	0.975	10	30		ACEERN
O=C(CS)NCc1ccon1	88061515	573058894	/nfs/dbraw/zinc/05/88/94/573058894.db2.gz	PBCZKOVTIPSSRZ-UHFFFAOYSA-N	0	0	172.209	0.221	10	30		ACEERN
C=C[C@@]1(O)C[C@H](OCC)CC1=O	238262718	573058984	/nfs/dbraw/zinc/05/89/84/573058984.db2.gz	KQFPSXLJNDOGJZ-VXNVDRBHSA-N	0	0	170.208	0.672	10	30		ACEERN
N#Cc1cc(CON)c(O)cc1O	257938292	573059082	/nfs/dbraw/zinc/05/90/82/573059082.db2.gz	CSQPTIATFIBFIQ-UHFFFAOYSA-N	0	0	180.163	0.360	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)[C@H](C)OC(C)=O	308241320	573059155	/nfs/dbraw/zinc/05/91/55/573059155.db2.gz	YMNIEWFAARFKNH-XVYDVKMFSA-N	0	0	188.223	0.236	10	30		ACEERN
C=CCOC[C@H](N)C#N	104601806	573059226	/nfs/dbraw/zinc/05/92/26/573059226.db2.gz	JKVULFXCDZYPER-ZCFIWIBFSA-N	0	0	126.159	0.040	10	30		ACEERN
O=CC1(C=O)CCCC1	114169681	573059364	/nfs/dbraw/zinc/05/93/64/573059364.db2.gz	LCMKQLYIANNZSD-UHFFFAOYSA-N	0	0	126.155	0.945	10	30		ACEERN
CC[C@@H](O)[C@@H](C)/C=N/O	238274307	573059366	/nfs/dbraw/zinc/05/93/66/573059366.db2.gz	CHOBAXRQHKLNGX-ZDUBEJNKSA-N	0	0	131.175	0.853	10	30		ACEERN
Cc1cnn(CCC[C@@H]2CO2)c(=O)c1	308488156	573059368	/nfs/dbraw/zinc/05/93/68/573059368.db2.gz	OGFKTFJKUKXTKX-SECBINFHSA-N	0	0	194.234	0.731	10	30		ACEERN
C=C(C)C(=O)CCC(N)=O	104599156	573059428	/nfs/dbraw/zinc/05/94/28/573059428.db2.gz	KAKJTRMEYXKDAY-UHFFFAOYSA-N	0	0	141.170	0.397	10	30		ACEERN
C[C@@H](CC#N)N1CCNC(=O)[C@@H]1C	82475401	573059821	/nfs/dbraw/zinc/05/98/21/573059821.db2.gz	SMISOIDXTQROIF-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
N#Cc1c(N)[nH][nH]c1=S	104598138	573059496	/nfs/dbraw/zinc/05/94/96/573059496.db2.gz	IKQCRDCHAJNJPM-UHFFFAOYSA-N	0	0	140.171	0.526	10	30		ACEERN
C#CCCNC(=O)N[C@H](C#C)CC	308241331	573059516	/nfs/dbraw/zinc/05/95/16/573059516.db2.gz	SXAUKUHVFRGJMY-SECBINFHSA-N	0	0	178.235	0.721	10	30		ACEERN
C#C[C@@H](CCC)OCCO	238263186	573059547	/nfs/dbraw/zinc/05/95/47/573059547.db2.gz	QDJDKBVHPSUHTM-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C=CC[C@](N)(C#N)CF	104601600	573059550	/nfs/dbraw/zinc/05/95/50/573059550.db2.gz	OVYSTIXDGHQYBD-ZCFIWIBFSA-N	0	0	128.150	0.753	10	30		ACEERN
CC(C)(C)[NH2+][C@H](CS)C(=O)[O-]	114090696	573059562	/nfs/dbraw/zinc/05/95/62/573059562.db2.gz	BRERHJJSDHDERR-RXMQYKEDSA-N	0	0	177.269	0.758	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)[C@H](C)OC(C)=O	308241310	573059566	/nfs/dbraw/zinc/05/95/66/573059566.db2.gz	YMNIEWFAARFKNH-CNUIFLNQSA-N	0	0	188.223	0.236	10	30		ACEERN
COCCOC[C@]1(C#N)CCCOC1	308488194	573059574	/nfs/dbraw/zinc/05/95/74/573059574.db2.gz	PGYUFGPRCYCZCX-JTQLQIEISA-N	0	0	199.250	0.970	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)[C@@H](C)OC(C)=O	308241325	573059607	/nfs/dbraw/zinc/05/96/07/573059607.db2.gz	YMNIEWFAARFKNH-YEPSODPASA-N	0	0	188.223	0.236	10	30		ACEERN
CNC=CC(=O)C(C)C	104601151	573059651	/nfs/dbraw/zinc/05/96/51/573059651.db2.gz	SIOXOYJMTAXAHR-PLNGDYQASA-N	0	0	127.187	0.945	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)[C@@H](C)OC(C)=O	308241047	573059656	/nfs/dbraw/zinc/05/96/56/573059656.db2.gz	YMNIEWFAARFKNH-BWVDBABLSA-N	0	0	188.223	0.236	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1[C@@H](C)CC#N	82476669	573059669	/nfs/dbraw/zinc/05/96/69/573059669.db2.gz	HMSIFYBZVRKZHO-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](C#N)CN1CCNC(=O)C1(C)C	82475388	573059674	/nfs/dbraw/zinc/05/96/74/573059674.db2.gz	FRKBIANBSUFYNB-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C#C)CC	308241333	573059724	/nfs/dbraw/zinc/05/97/24/573059724.db2.gz	SXAUKUHVFRGJMY-VIFPVBQESA-N	0	0	178.235	0.721	10	30		ACEERN
CC(C)(C)[C@@](C)(C#N)NN	104600774	573059798	/nfs/dbraw/zinc/05/97/98/573059798.db2.gz	XXSQVZLLJMURQC-SSDOTTSWSA-N	0	0	141.218	0.778	10	30		ACEERN
CC1(C)NCCN(CCCC#N)C1=O	82476369	573060006	/nfs/dbraw/zinc/06/00/06/573060006.db2.gz	NOTKQFKXOWDLAC-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CC(C)(C)[C@](C)(C#N)NN	104600778	573060020	/nfs/dbraw/zinc/06/00/20/573060020.db2.gz	XXSQVZLLJMURQC-ZETCQYMHSA-N	0	0	141.218	0.778	10	30		ACEERN
C[C@@H](C#N)CN1CCNC(=O)C1(C)C	82475389	573060076	/nfs/dbraw/zinc/06/00/76/573060076.db2.gz	FRKBIANBSUFYNB-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H]1NCCN(CCCC#N)C1=O	82476257	573060264	/nfs/dbraw/zinc/06/02/64/573060264.db2.gz	KIWYFMYCTNYCTC-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)[C@@H]1CC	82476658	573060311	/nfs/dbraw/zinc/06/03/11/573060311.db2.gz	XOUBELPYJSXRQV-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](CC#N)N1CCNC(=O)C1(C)C	82475391	573060614	/nfs/dbraw/zinc/06/06/14/573060614.db2.gz	QPIPTMZCOHTVBT-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)[C@@H]1C	82475392	573060625	/nfs/dbraw/zinc/06/06/25/573060625.db2.gz	JJKWUIMODOGXCA-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
COC[C@H](C)Oc1ncncc1C#N	308487947	573060630	/nfs/dbraw/zinc/06/06/30/573060630.db2.gz	NTEJNPXYZYNHAX-ZETCQYMHSA-N	0	0	193.206	0.762	10	30		ACEERN
COC(=O)[C@H](C)[C@H](O)CC[C@H]1CO1	308243147	573060794	/nfs/dbraw/zinc/06/07/94/573060794.db2.gz	ZYVKSHMOKCUHLA-GJMOJQLCSA-N	0	0	188.223	0.335	10	30		ACEERN
C=CN=CN1CCNC1=O	104602373	573060913	/nfs/dbraw/zinc/06/09/13/573060913.db2.gz	OGHCVIBZBAXQEV-FNORWQNLSA-N	0	0	139.158	0.183	10	30		ACEERN
CCNC(=O)CN(C)C(C)(C)C#N	308488298	573060923	/nfs/dbraw/zinc/06/09/23/573060923.db2.gz	QAUFCQGZLUSMAQ-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
C#CCON[C@@H](C)C(=O)NC(C)C	308488040	573060947	/nfs/dbraw/zinc/06/09/47/573060947.db2.gz	PXCASIZFUDAWDD-QMMMGPOBSA-N	0	0	184.239	0.054	10	30		ACEERN
C=C(C(C)=O)[C@H](O)[C@@H](C)OCOC	308241870	573060998	/nfs/dbraw/zinc/06/09/98/573060998.db2.gz	YZVURFWBFZUFGT-BDAKNGLRSA-N	0	0	188.223	0.502	10	30		ACEERN
CC[C@H](C)[C@H](NCC#N)C(=O)N(C)C	308487778	573061059	/nfs/dbraw/zinc/06/10/59/573061059.db2.gz	AQCUMONBGGTABF-IUCAKERBSA-N	0	0	197.282	0.602	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1[C@@H](C)C#N	82476659	573061077	/nfs/dbraw/zinc/06/10/77/573061077.db2.gz	ZMELZNRAIJCCMK-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C#CCON[C@H](C)C(=O)NC(C)C	308488039	573061180	/nfs/dbraw/zinc/06/11/80/573061180.db2.gz	PXCASIZFUDAWDD-MRVPVSSYSA-N	0	0	184.239	0.054	10	30		ACEERN
C#CCONCc1ccc(O)cn1	308488294	573061205	/nfs/dbraw/zinc/06/12/05/573061205.db2.gz	QAMIJTPGTGLLDU-UHFFFAOYSA-N	0	0	178.191	0.442	10	30		ACEERN
CCn1nc(C#N)c2c1CNC2	258474752	573061226	/nfs/dbraw/zinc/06/12/26/573061226.db2.gz	IQPGQIXAXXILTL-UHFFFAOYSA-N	0	0	162.196	0.378	10	30		ACEERN
COC1=C(CO)C(=O)C(C)=C(C)C1=O	143905537	573061273	/nfs/dbraw/zinc/06/12/73/573061273.db2.gz	BJWDVYHUIRJZGE-UHFFFAOYSA-N	0	0	196.202	0.367	10	30		ACEERN
C[C@@H](CC#N)N1CCNC(=O)C1(C)C	82475390	573062059	/nfs/dbraw/zinc/06/20/59/573062059.db2.gz	QPIPTMZCOHTVBT-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](C#N)N1CCNC(=O)C1(C)C	82475383	573061715	/nfs/dbraw/zinc/06/17/15/573061715.db2.gz	KNEYWCLSTQEBLW-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C[C@]1(O)C[C@H](OCC)CC1=O	238262808	573061716	/nfs/dbraw/zinc/06/17/16/573061716.db2.gz	KQFPSXLJNDOGJZ-APPZFPTMSA-N	0	0	170.208	0.672	10	30		ACEERN
C[C@@H]1N=C(NC#N)O[C@H]1C	104606974	573061794	/nfs/dbraw/zinc/06/17/94/573061794.db2.gz	FRJUVBUSUCIJDL-WHFBIAKZSA-N	0	0	139.158	0.220	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC(=O)[C@@H]1C	82475398	573061946	/nfs/dbraw/zinc/06/19/46/573061946.db2.gz	KWUZKLSVNAWIFC-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](C#N)NC(=O)CC[C@@H](C)O	308243413	573062022	/nfs/dbraw/zinc/06/20/22/573062022.db2.gz	TVTRWCKQBYRRAW-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
CC(C)=CC[C@@H]1O[C@@H]1[C@@H]1O[C@@H]1CO	308243136	573062040	/nfs/dbraw/zinc/06/20/40/573062040.db2.gz	ZXWLNEQLNZUFMV-QCLAVDOMSA-N	0	0	184.235	0.870	10	30		ACEERN
CC(C)=CC[C@@H]1O[C@@H]1[C@@H]1O[C@H]1CO	308243134	573062387	/nfs/dbraw/zinc/06/23/87/573062387.db2.gz	ZXWLNEQLNZUFMV-AATLWQCWSA-N	0	0	184.235	0.870	10	30		ACEERN
CCn1c(OC)nc(N)c1C#N	259320731	573062407	/nfs/dbraw/zinc/06/24/07/573062407.db2.gz	KAZQTTCCYAYAKJ-UHFFFAOYSA-N	0	0	166.184	0.365	10	30		ACEERN
CCOc1ncc(CC#N)cn1	238264431	573062511	/nfs/dbraw/zinc/06/25/11/573062511.db2.gz	AJSMHUCAAQXQFH-UHFFFAOYSA-N	0	0	163.180	0.941	10	30		ACEERN
CC[C@@H](O)C#CC(C)(C)O	238264758	573062556	/nfs/dbraw/zinc/06/25/56/573062556.db2.gz	QFEAOTURNOODCJ-SSDOTTSWSA-N	0	0	142.198	0.532	10	30		ACEERN
C#Cc1cnc(OCC)nc1	238264253	573062588	/nfs/dbraw/zinc/06/25/88/573062588.db2.gz	ZYAZIOHJYVKFGL-UHFFFAOYSA-N	0	0	148.165	0.857	10	30		ACEERN
CC1(C)OCC[C@H](C=O)O1	114095569	573062623	/nfs/dbraw/zinc/06/26/23/573062623.db2.gz	UBSXWCULCHRAMO-ZCFIWIBFSA-N	0	0	144.170	0.727	10	30		ACEERN
C#CCCC(=O)N[C@H](C)CC(=O)OC	308492504	573062682	/nfs/dbraw/zinc/06/26/82/573062682.db2.gz	RJDJPODGVUVZAL-MRVPVSSYSA-N	0	0	197.234	0.468	10	30		ACEERN
C=C(C(C)=O)[C@@H](O)[C@@H](C)OCOC	308241880	573062802	/nfs/dbraw/zinc/06/28/02/573062802.db2.gz	YZVURFWBFZUFGT-RKDXNWHRSA-N	0	0	188.223	0.502	10	30		ACEERN
COC(=O)[C@H](C)[C@H](O)CC[C@@H]1CO1	308243145	573062757	/nfs/dbraw/zinc/06/27/57/573062757.db2.gz	ZYVKSHMOKCUHLA-BWZBUEFSSA-N	0	0	188.223	0.335	10	30		ACEERN
CC[C@@H](O)C#CCC(=O)N(C)C	238264802	573062797	/nfs/dbraw/zinc/06/27/97/573062797.db2.gz	ZZQHLZOHBHFQOK-MRVPVSSYSA-N	0	0	169.224	0.239	10	30		ACEERN
CC[C@H](C#N)NC(=O)CC[C@H](C)O	308243418	573062875	/nfs/dbraw/zinc/06/28/75/573062875.db2.gz	TVTRWCKQBYRRAW-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
C=CCCON1C(=O)CN(C)C1=O	308250353	573062889	/nfs/dbraw/zinc/06/28/89/573062889.db2.gz	AZXHHATVYXXQCG-UHFFFAOYSA-N	0	0	184.195	0.388	10	30		ACEERN
CCO[C@@H]1CC[C@H](C=O)OC1	238264575	573063546	/nfs/dbraw/zinc/06/35/46/573063546.db2.gz	ATBPRUJZASCQDS-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)C[C@H](C#N)NC=O	104605978	573063521	/nfs/dbraw/zinc/06/35/21/573063521.db2.gz	RUEUZQWLVPGTET-SSDOTTSWSA-N	0	0	140.186	0.671	10	30		ACEERN
CC[C@@H](O)C#CCC=O	238264816	573066364	/nfs/dbraw/zinc/06/63/64/573066364.db2.gz	KZUZZSBYMAJMHZ-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
COC(CCC#CCO)OC	141856901	573063760	/nfs/dbraw/zinc/06/37/60/573063760.db2.gz	QJVCHHYICYEJCR-UHFFFAOYSA-N	0	0	158.197	0.381	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)CC(=O)OC	308492505	573063778	/nfs/dbraw/zinc/06/37/78/573063778.db2.gz	RJDJPODGVUVZAL-QMMMGPOBSA-N	0	0	197.234	0.468	10	30		ACEERN
O=NN=C1NCCS1	104619372	573076461	/nfs/dbraw/zinc/07/64/61/573076461.db2.gz	RVNIATIFYJVXMF-UHFFFAOYSA-N	0	0	131.160	0.360	10	30		ACEERN
CC[C@@H](O)C#C[C@@H](C)OC	238264959	573063820	/nfs/dbraw/zinc/06/38/20/573063820.db2.gz	BOUDVNIZOARIQC-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
C#Cc1cc(C)nc(N)c1	209749578	573065612	/nfs/dbraw/zinc/06/56/12/573065612.db2.gz	VULQKYQLSONJDK-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C=CCNC(=O)C[C@@H](C)O	104604248	573064164	/nfs/dbraw/zinc/06/41/64/573064164.db2.gz	XVZKYQJSAIYRLF-ZCFIWIBFSA-N	0	0	143.186	0.060	10	30		ACEERN
COC(=O)[C@H](C)[C@@H](O)CC[C@@H]1CO1	308243148	573064184	/nfs/dbraw/zinc/06/41/84/573064184.db2.gz	ZYVKSHMOKCUHLA-PRJMDXOYSA-N	0	0	188.223	0.335	10	30		ACEERN
C=C[C@@H]1CCNC(=O)O1	104604202	573064367	/nfs/dbraw/zinc/06/43/67/573064367.db2.gz	FCOFGQHCBSRJBK-RXMQYKEDSA-N	0	0	127.143	0.671	10	30		ACEERN
C=CC#C[C@H](O)CC	238264776	573064379	/nfs/dbraw/zinc/06/43/79/573064379.db2.gz	IVZHKVRYSPIRPF-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
CCOc1cc(CC#N)n(C)n1	238264297	573064400	/nfs/dbraw/zinc/06/44/00/573064400.db2.gz	VMBGVUMRYRNBMT-UHFFFAOYSA-N	0	0	165.196	0.885	10	30		ACEERN
CC[C@H](CC#N)N1CCNC(=O)[C@@H]1C	82475399	573064410	/nfs/dbraw/zinc/06/44/10/573064410.db2.gz	KWUZKLSVNAWIFC-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@@H]1N=C(NC#N)O[C@@H]1C	104606980	573064439	/nfs/dbraw/zinc/06/44/39/573064439.db2.gz	FRJUVBUSUCIJDL-CRCLSJGQSA-N	0	0	139.158	0.220	10	30		ACEERN
N#CCCNC=S	104603154	573064470	/nfs/dbraw/zinc/06/44/70/573064470.db2.gz	KEUIRVXOZHVJQE-UHFFFAOYSA-N	0	0	114.173	0.447	10	30		ACEERN
CN/C(=C\N(C)C)C(C)=O	104603012	573064606	/nfs/dbraw/zinc/06/46/06/573064606.db2.gz	IVZNAHYFRGDBDD-ALCCZGGFSA-N	0	0	142.202	0.198	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)[C@H]1CC	82476657	573064690	/nfs/dbraw/zinc/06/46/90/573064690.db2.gz	XOUBELPYJSXRQV-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H]1N=C(NC#N)O[C@@H]1C	104606977	573064757	/nfs/dbraw/zinc/06/47/57/573064757.db2.gz	FRJUVBUSUCIJDL-RFZPGFLSSA-N	0	0	139.158	0.220	10	30		ACEERN
C=C[C@H]1CCNC(=O)O1	104604207	573064863	/nfs/dbraw/zinc/06/48/63/573064863.db2.gz	FCOFGQHCBSRJBK-YFKPBYRVSA-N	0	0	127.143	0.671	10	30		ACEERN
C=C(OCOC)[C@H](O)CC	238265420	573064926	/nfs/dbraw/zinc/06/49/26/573064926.db2.gz	DZIBKQSEBAUJGV-SSDOTTSWSA-N	0	0	146.186	0.892	10	30		ACEERN
C#CCONCCCC(=O)N(C)C	308494698	573064929	/nfs/dbraw/zinc/06/49/29/573064929.db2.gz	SSOGLFGWOFWKTK-UHFFFAOYSA-N	0	0	184.239	0.009	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1C[C@@H](C)C#N	82476667	573065010	/nfs/dbraw/zinc/06/50/10/573065010.db2.gz	NUBGEIPHKALYER-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CCO[C@@H]1CC[C@@H](C=O)OC1	238264211	573065290	/nfs/dbraw/zinc/06/52/90/573065290.db2.gz	ATBPRUJZASCQDS-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C#CCO[N-]C(=O)[C@](C)(CC)C[NH3+]	308494258	573065043	/nfs/dbraw/zinc/06/50/43/573065043.db2.gz	SPOXUZQSDQOHAI-SECBINFHSA-N	0	0	184.239	0.042	10	30		ACEERN
CN=CNc1cccnc1	104606103	573065091	/nfs/dbraw/zinc/06/50/91/573065091.db2.gz	QUUUGIJDKNUIPO-UHFFFAOYSA-N	0	0	135.170	0.961	10	30		ACEERN
CC[C@@H](O)C#CC#CC(C)(C)O	238264632	573065126	/nfs/dbraw/zinc/06/51/26/573065126.db2.gz	FMGAWNCECOXFDY-SECBINFHSA-N	0	0	166.220	0.535	10	30		ACEERN
C#Cc1cc(=O)cc(C)[nH]1	209754866	573065142	/nfs/dbraw/zinc/06/51/42/573065142.db2.gz	SDIFEVVOBCPOLV-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
C[C@@H](C#N)N1CCNC(=O)C1(C)C	82475384	573065188	/nfs/dbraw/zinc/06/51/88/573065188.db2.gz	ZQKXHCCDHWZTPD-ZETCQYMHSA-N	0	0	181.239	0.109	10	30		ACEERN
CNC(=NC(C)=O)SC	104606347	573065222	/nfs/dbraw/zinc/06/52/22/573065222.db2.gz	PVKRWJPHLLQPAW-UHFFFAOYSA-N	0	0	146.215	0.471	10	30		ACEERN
CC[C@H](C#N)N1CCNC(=O)[C@@H]1C	82475393	573065253	/nfs/dbraw/zinc/06/52/53/573065253.db2.gz	JJKWUIMODOGXCA-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1NCCN(CCCC#N)C1=O	82476256	573065528	/nfs/dbraw/zinc/06/55/28/573065528.db2.gz	KIWYFMYCTNYCTC-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C#Cc1c[nH]c(=O)cc1C	209754960	573065662	/nfs/dbraw/zinc/06/56/62/573065662.db2.gz	AMBLWUGYCXIIEZ-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
CCO[C@@H]1CC[C@H](C=O)O1	238264571	573065666	/nfs/dbraw/zinc/06/56/66/573065666.db2.gz	WXIXJFPMZKULEU-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
CC[C@@H](O)C#CCOCOC	238264883	573065752	/nfs/dbraw/zinc/06/57/52/573065752.db2.gz	OXTBOJXQRAIVSS-MRVPVSSYSA-N	0	0	158.197	0.381	10	30		ACEERN
C#CC[N@H+]1CC[C@@](COC)(C(=O)[O-])C1	308488551	573065834	/nfs/dbraw/zinc/06/58/34/573065834.db2.gz	PJLGPXBHJVOKDC-SNVBAGLBSA-N	0	0	197.234	0.043	10	30		ACEERN
O=C1C=C2CC(=O)C=C2C1	114192184	573065890	/nfs/dbraw/zinc/06/58/90/573065890.db2.gz	YQMWHJIKKRTUEP-UHFFFAOYSA-N	0	0	134.134	0.785	10	30		ACEERN
C[C@@H](CC#N)N1CCNC(=O)[C@H]1C	82475400	573065903	/nfs/dbraw/zinc/06/59/03/573065903.db2.gz	SMISOIDXTQROIF-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C=CCO[C@H](C)C(=O)N(CC)OC	308244951	573066350	/nfs/dbraw/zinc/06/63/50/573066350.db2.gz	UXGSLLZPDRLPDM-MRVPVSSYSA-N	0	0	187.239	0.987	10	30		ACEERN
C#CCCC(=O)OCC(=O)NCC	308246070	573065931	/nfs/dbraw/zinc/06/59/31/573065931.db2.gz	VUZPABBTNOUHIG-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
O=C[C@H]1CCCCC(=O)N1	104611050	573065991	/nfs/dbraw/zinc/06/59/91/573065991.db2.gz	BZSZBKIJOLRLOE-ZCFIWIBFSA-N	0	0	141.170	0.244	10	30		ACEERN
CCCC[C@@H](O)C(=O)NCCC#N	308247118	573065995	/nfs/dbraw/zinc/06/59/95/573065995.db2.gz	XBXQLQFGJJHTBR-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C[C@@H]1CCC(=O)C=CN1	104611478	573066017	/nfs/dbraw/zinc/06/60/17/573066017.db2.gz	ZPVBJSABSKTRJH-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
CCn1nc2c(c1C#N)CCOC2	257939636	573066021	/nfs/dbraw/zinc/06/60/21/573066021.db2.gz	UTVRAYLKWXLDKA-UHFFFAOYSA-N	0	0	177.207	0.847	10	30		ACEERN
CCCC=NN1CC(=O)N(C)C1=O	308246830	573066163	/nfs/dbraw/zinc/06/61/63/573066163.db2.gz	WQBVVXCLQJUBRW-UHFFFAOYSA-N	0	0	183.211	0.666	10	30		ACEERN
O=C[C@@H]1CCCCC(=O)N1	104611048	573066166	/nfs/dbraw/zinc/06/61/66/573066166.db2.gz	BZSZBKIJOLRLOE-LURJTMIESA-N	0	0	141.170	0.244	10	30		ACEERN
CC[C@@H](O)C#CC=C(OC)OC	238264783	573066217	/nfs/dbraw/zinc/06/62/17/573066217.db2.gz	UBVVMKSSYJBDIA-MRVPVSSYSA-N	0	0	170.208	0.895	10	30		ACEERN
C#CCONCCC(=O)NC(C)C	308494822	573066236	/nfs/dbraw/zinc/06/62/36/573066236.db2.gz	SVAWRRKTLZTQID-UHFFFAOYSA-N	0	0	184.239	0.056	10	30		ACEERN
CC[C@@H](O)C#CC#C/C=C/C=C/CO	238264720	573066329	/nfs/dbraw/zinc/06/63/29/573066329.db2.gz	YNSDUIXISHHIHF-VUBNMBQGSA-N	0	0	190.242	0.869	10	30		ACEERN
CC[C@@H](O)C#CC#CCCCO	238264649	573066450	/nfs/dbraw/zinc/06/64/50/573066450.db2.gz	YXWGAZCUPVPHJV-SNVBAGLBSA-N	0	0	166.220	0.537	10	30		ACEERN
C[C@@H](CC#N)n1cc(C(N)=O)cn1	88116761	573066565	/nfs/dbraw/zinc/06/65/65/573066565.db2.gz	JAAWCPCZTTUGOO-LURJTMIESA-N	0	0	178.195	0.457	10	30		ACEERN
CC[C@H]1C(=O)NCCN1[C@@H](C)CC#N	82476670	573066543	/nfs/dbraw/zinc/06/65/43/573066543.db2.gz	HMSIFYBZVRKZHO-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
C#Cc1cc(C)ncc1N	209751230	573066648	/nfs/dbraw/zinc/06/66/48/573066648.db2.gz	UGDZYVWNPYDVKD-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
CC[C@@H](O)C#C[C@H](C)OC	238265009	573067109	/nfs/dbraw/zinc/06/71/09/573067109.db2.gz	BOUDVNIZOARIQC-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)c1cn(C)nn1	308494353	573066673	/nfs/dbraw/zinc/06/66/73/573066673.db2.gz	BHBIGBJJESLWFV-APPZFPTMSA-N	0	0	194.238	0.788	10	30		ACEERN
C=CCN(CC=C)C(=O)[C@@H](O)CC	308246921	573066747	/nfs/dbraw/zinc/06/67/47/573066747.db2.gz	WTLIORQUVQINOZ-VIFPVBQESA-N	0	0	183.251	0.958	10	30		ACEERN
C=C(C)CN(CC)C(=O)CNOC	308246427	573066896	/nfs/dbraw/zinc/06/68/96/573066896.db2.gz	WIUMPMANKYTVLP-UHFFFAOYSA-N	0	0	186.255	0.562	10	30		ACEERN
C[C@@H](S)CNC=O	104611612	573066921	/nfs/dbraw/zinc/06/69/21/573066921.db2.gz	QLKDRUPOVOTRLO-SCSAIBSYSA-N	0	0	119.189	0.051	10	30		ACEERN
C[C@@H](C#N)Cn1cc(C(N)=O)cn1	88116759	573066955	/nfs/dbraw/zinc/06/69/55/573066955.db2.gz	KBLWEGTXZRYGOZ-LURJTMIESA-N	0	0	178.195	0.142	10	30		ACEERN
N#CN=CNc1cccnc1	104608429	573067040	/nfs/dbraw/zinc/06/70/40/573067040.db2.gz	XPUOIRUKWPVELD-UHFFFAOYSA-N	0	0	146.153	0.812	10	30		ACEERN
C[C@H](C#N)n1cc(C(N)=O)cn1	88116768	573067069	/nfs/dbraw/zinc/06/70/69/573067069.db2.gz	KEJOGMPHOCQEEW-RXMQYKEDSA-N	0	0	164.168	0.067	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)c1cn(C)nn1	308494355	573067233	/nfs/dbraw/zinc/06/72/33/573067233.db2.gz	BHBIGBJJESLWFV-IONNQARKSA-N	0	0	194.238	0.788	10	30		ACEERN
C#Cc1ccc(C)[nH]c1=O	209755826	573067236	/nfs/dbraw/zinc/06/72/36/573067236.db2.gz	PXHLBFSBLFFYAH-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
O=CCC[C@H]1CCC(=O)N1	104607842	573067279	/nfs/dbraw/zinc/06/72/79/573067279.db2.gz	BBQUSPKUHAXUSI-LURJTMIESA-N	0	0	141.170	0.244	10	30		ACEERN
CC(=O)C#CC(C)=O	114212266	573067348	/nfs/dbraw/zinc/06/73/48/573067348.db2.gz	RNSUHNFHYWLYBN-UHFFFAOYSA-N	0	0	110.112	0.168	10	30		ACEERN
CC[C@@H](O)C#C[C@](C)(O)C(C)(C)O	238265027	573067356	/nfs/dbraw/zinc/06/73/56/573067356.db2.gz	XHJPQUZUCLQCGP-SCZZXKLOSA-N	0	0	186.251	0.283	10	30		ACEERN
C=CCN(CC=C)C(=O)[C@H](O)CC	308246897	573067408	/nfs/dbraw/zinc/06/74/08/573067408.db2.gz	WTLIORQUVQINOZ-SECBINFHSA-N	0	0	183.251	0.958	10	30		ACEERN
C#CCOCCNc1cncc(N)n1	308494772	573067506	/nfs/dbraw/zinc/06/75/06/573067506.db2.gz	CUCRZKLNVAAGFV-UHFFFAOYSA-N	0	0	192.222	0.121	10	30		ACEERN
O=CCC[C@@H]1CCC(=O)N1	104607838	573067681	/nfs/dbraw/zinc/06/76/81/573067681.db2.gz	BBQUSPKUHAXUSI-ZCFIWIBFSA-N	0	0	141.170	0.244	10	30		ACEERN
CNC(=O)ONC(C)(C)C	104609797	573067688	/nfs/dbraw/zinc/06/76/88/573067688.db2.gz	KSCNDWDKVQKSPI-UHFFFAOYSA-N	0	0	146.190	0.646	10	30		ACEERN
CC[C@@H](C#N)n1cc(C(N)=O)cn1	88116750	573067717	/nfs/dbraw/zinc/06/77/17/573067717.db2.gz	VDINXBVCMDVDPH-ZETCQYMHSA-N	0	0	178.195	0.457	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)c1cn(C)nn1	308494354	573067780	/nfs/dbraw/zinc/06/77/80/573067780.db2.gz	BHBIGBJJESLWFV-CBAPKCEASA-N	0	0	194.238	0.788	10	30		ACEERN
COCCNN=Cc1cccn1C	308494881	573067799	/nfs/dbraw/zinc/06/77/99/573067799.db2.gz	SYNFTDKXRYESRF-UHFFFAOYSA-N	0	0	181.239	0.595	10	30		ACEERN
C#Cc1cnc(N)c(C)c1	209750177	573067826	/nfs/dbraw/zinc/06/78/26/573067826.db2.gz	GRKVWBAUJOWHCM-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C[C@H]1CCC(=O)C=CN1	104611481	573067877	/nfs/dbraw/zinc/06/78/77/573067877.db2.gz	ZPVBJSABSKTRJH-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C#CCONCCCOCCOC	308494825	573067888	/nfs/dbraw/zinc/06/78/88/573067888.db2.gz	SVFGTZQVKDJZDH-UHFFFAOYSA-N	0	0	187.239	0.194	10	30		ACEERN
C=CCN(C)C(=O)c1n[nH]c(C)n1	131887546	573067889	/nfs/dbraw/zinc/06/78/89/573067889.db2.gz	UKBAODFHSUFHQC-UHFFFAOYSA-N	0	0	180.211	0.371	10	30		ACEERN
CCCC[C@H](O)C(=O)NCCC#N	308247119	573068121	/nfs/dbraw/zinc/06/81/21/573068121.db2.gz	XBXQLQFGJJHTBR-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
Cc1cncc(/C(N)=N/O)c1	114296388	573068049	/nfs/dbraw/zinc/06/80/49/573068049.db2.gz	USBYDIXYURVBDA-UHFFFAOYSA-N	0	0	151.169	0.485	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)c1cn(C)nn1	308494356	573068142	/nfs/dbraw/zinc/06/81/42/573068142.db2.gz	BHBIGBJJESLWFV-VXNVDRBHSA-N	0	0	194.238	0.788	10	30		ACEERN
C=CNC(=O)OC[C@H]1CO1	104611465	573068209	/nfs/dbraw/zinc/06/82/09/573068209.db2.gz	PNIOYHHIDHQBIF-RXMQYKEDSA-N	0	0	143.142	0.255	10	30		ACEERN
C#Cc1c[nH]c(=O)c(C)c1	209750268	573068264	/nfs/dbraw/zinc/06/82/64/573068264.db2.gz	FCPQDFYGBOUDTH-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
C=CCN(CC)C(=O)c1n[nH]c(C)n1	131888788	573068285	/nfs/dbraw/zinc/06/82/85/573068285.db2.gz	MCHUIGLTGWBSHD-UHFFFAOYSA-N	0	0	194.238	0.761	10	30		ACEERN
C#CCOCC(C)(C)CO	88100096	573068420	/nfs/dbraw/zinc/06/84/20/573068420.db2.gz	DDNTVBOHNJGLPO-UHFFFAOYSA-N	0	0	142.198	0.655	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N(CC)OC	308244952	573069063	/nfs/dbraw/zinc/06/90/63/573069063.db2.gz	UXGSLLZPDRLPDM-QMMMGPOBSA-N	0	0	187.239	0.987	10	30		ACEERN
C=C(C)[C@H]1O[C@H]1CO	222734007	573068648	/nfs/dbraw/zinc/06/86/48/573068648.db2.gz	FKIWTQWSCFVKMA-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
C[C@H]1CNC=CC(=O)C1	104609478	573068708	/nfs/dbraw/zinc/06/87/08/573068708.db2.gz	JSGSJMPQMRBSOI-ZCFIWIBFSA-N	0	0	125.171	0.699	10	30		ACEERN
C[C@H](C#N)Cn1cc(C(N)=O)cn1	88116757	573068771	/nfs/dbraw/zinc/06/87/71/573068771.db2.gz	KBLWEGTXZRYGOZ-ZCFIWIBFSA-N	0	0	178.195	0.142	10	30		ACEERN
C[C@H](S)CNC=O	104611610	573068864	/nfs/dbraw/zinc/06/88/64/573068864.db2.gz	QLKDRUPOVOTRLO-BYPYZUCNSA-N	0	0	119.189	0.051	10	30		ACEERN
CCN[C@H](C#N)[C@@H]1COC(C)(C)O1	238265880	573068927	/nfs/dbraw/zinc/06/89/27/573068927.db2.gz	YPYMKTOVWDQRMB-SFYZADRCSA-N	0	0	184.239	0.640	10	30		ACEERN
N#CCc1cccc(C(N)=O)c1F	114278380	573068933	/nfs/dbraw/zinc/06/89/33/573068933.db2.gz	QNVURPZMBBVILO-UHFFFAOYSA-N	0	0	178.166	0.991	10	30		ACEERN
CCN[C@H](C#N)[C@H]1COC(C)(C)O1	238265898	573068975	/nfs/dbraw/zinc/06/89/75/573068975.db2.gz	YPYMKTOVWDQRMB-HTQZYQBOSA-N	0	0	184.239	0.640	10	30		ACEERN
N#CCNC(=O)c1cnccc1Cl	88109413	573068979	/nfs/dbraw/zinc/06/89/79/573068979.db2.gz	XJLMAFZSNNDDGQ-UHFFFAOYSA-N	0	0	195.609	0.988	10	30		ACEERN
C#CCNC(=O)COCCCCC	308209867	573068997	/nfs/dbraw/zinc/06/89/97/573068997.db2.gz	FUIAZXWRCPSFNJ-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
C#Cc1ccc(C)c(N)n1	209758066	573069287	/nfs/dbraw/zinc/06/92/87/573069287.db2.gz	OVPWMNQUALCXBL-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
N#Cc1ccc(F)c(C[NH3+])c1C(=O)[O-]	306483517	573069298	/nfs/dbraw/zinc/06/92/98/573069298.db2.gz	LGCZHEOSBXWAIF-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
N/C(=N\O)c1cc(C(F)F)ncn1	114196704	573069466	/nfs/dbraw/zinc/06/94/66/573069466.db2.gz	BKOPWNAENWDQML-UHFFFAOYSA-N	0	0	188.137	0.509	10	30		ACEERN
C#Cc1nc(C)ccc1CO	209757467	573069431	/nfs/dbraw/zinc/06/94/31/573069431.db2.gz	PQMNJGILFHEJFK-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=CCN(CCC)C(=O)c1nc[nH]n1	131889455	573069537	/nfs/dbraw/zinc/06/95/37/573069537.db2.gz	SFFANECNJCATDY-UHFFFAOYSA-N	0	0	194.238	0.843	10	30		ACEERN
C#CCO[N-]C(=O)[C@@](C)(CC)C[NH3+]	308494259	573069555	/nfs/dbraw/zinc/06/95/55/573069555.db2.gz	SPOXUZQSDQOHAI-VIFPVBQESA-N	0	0	184.239	0.042	10	30		ACEERN
C=C(C)[C@H]1O[C@@H]1CO	222734133	573069647	/nfs/dbraw/zinc/06/96/47/573069647.db2.gz	FKIWTQWSCFVKMA-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
CCOC(=O)[C@H]1C[C@@]1(Cl)C=O	238268269	573069653	/nfs/dbraw/zinc/06/96/53/573069653.db2.gz	ZKIXWFKDCCAURO-IYSWYEEDSA-N	0	0	176.599	0.746	10	30		ACEERN
C[C@H](CC#N)n1cc(C(N)=O)cn1	88116764	573070559	/nfs/dbraw/zinc/07/05/59/573070559.db2.gz	JAAWCPCZTTUGOO-ZCFIWIBFSA-N	0	0	178.195	0.457	10	30		ACEERN
C#C[C@H](CCC)OCCO	238268223	573069832	/nfs/dbraw/zinc/06/98/32/573069832.db2.gz	QDJDKBVHPSUHTM-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
CCCC(=O)N(CCO)CCC#N	308245213	573069874	/nfs/dbraw/zinc/06/98/74/573069874.db2.gz	VCCKRLDOMHSNDD-UHFFFAOYSA-N	0	0	184.239	0.521	10	30		ACEERN
N#CCNC(=O)CNc1ccsc1	85534717	573069980	/nfs/dbraw/zinc/06/99/80/573069980.db2.gz	BQUYDZFUQIRNKY-UHFFFAOYSA-N	0	0	195.247	0.800	10	30		ACEERN
C#Cc1cc(CO)cc(C)n1	209753439	573069989	/nfs/dbraw/zinc/06/99/89/573069989.db2.gz	SENHBSCJCWJDGE-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=CNC(=O)OC[C@@H]1CO1	104611462	573070025	/nfs/dbraw/zinc/07/00/25/573070025.db2.gz	PNIOYHHIDHQBIF-YFKPBYRVSA-N	0	0	143.142	0.255	10	30		ACEERN
N/C(CNc1ccsc1)=N\O	85535735	573070038	/nfs/dbraw/zinc/07/00/38/573070038.db2.gz	SYUKDUJBKVLOOR-UHFFFAOYSA-N	0	0	171.225	0.906	10	30		ACEERN
CC(=O)CO	114235538	573070146	/nfs/dbraw/zinc/07/01/46/573070146.db2.gz	KJSCNRSIKJGFHN-UHFFFAOYSA-N	0	0	74.079	0.050	10	30		ACEERN
C#Cc1cc(C)[nH]c(=O)c1	209749671	573070174	/nfs/dbraw/zinc/07/01/74/573070174.db2.gz	LMLNZZBEMZVZPJ-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
Oc1c[nH]c2c1CCC2	104607779	573070211	/nfs/dbraw/zinc/07/02/11/573070211.db2.gz	QOSDECZLADVURJ-UHFFFAOYSA-N	0	0	123.155	0.597	10	30		ACEERN
N#CC[C@@H]1CCC(=S)N1	104609889	573070321	/nfs/dbraw/zinc/07/03/21/573070321.db2.gz	HNFDNDAIZOYZLO-YFKPBYRVSA-N	0	0	140.211	0.979	10	30		ACEERN
CCOc1cc(N)cnc1C#N	238268669	573070340	/nfs/dbraw/zinc/07/03/40/573070340.db2.gz	KLZUDDZHKHEQPK-UHFFFAOYSA-N	0	0	163.180	0.934	10	30		ACEERN
CN(C)C#CC(=O)c1ccc[nH]1	259322193	573070900	/nfs/dbraw/zinc/07/09/00/573070900.db2.gz	UFHSOEHMVYLVTE-UHFFFAOYSA-N	0	0	162.192	0.720	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCN(C)[C@@H](C)C1	82484997	573070920	/nfs/dbraw/zinc/07/09/20/573070920.db2.gz	HOFJSEYRGICUPV-IUCAKERBSA-N	0	0	195.266	0.309	10	30		ACEERN
C#CCCC[C@@H](NN)c1cnn(C)n1	308489029	573070925	/nfs/dbraw/zinc/07/09/25/573070925.db2.gz	PXDFYMKYWQKEJS-MRVPVSSYSA-N	0	0	193.254	0.123	10	30		ACEERN
CCCc1c(C#N)c(C#N)c(N)n1N	238268108	573070946	/nfs/dbraw/zinc/07/09/46/573070946.db2.gz	GJIUWEMEJMGLIT-UHFFFAOYSA-N	0	0	189.222	0.480	10	30		ACEERN
C#Cc1ncc(C)cc1CO	209759225	573070967	/nfs/dbraw/zinc/07/09/67/573070967.db2.gz	OTJJUXCWUTVPDM-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C[C@@H]1CNC=CC(=O)C1	104609482	573070974	/nfs/dbraw/zinc/07/09/74/573070974.db2.gz	JSGSJMPQMRBSOI-LURJTMIESA-N	0	0	125.171	0.699	10	30		ACEERN
CCN1C(=O)C(=CO)SC1=S	238268929	573071149	/nfs/dbraw/zinc/07/11/49/573071149.db2.gz	MYLCTOHXNJXFAU-BYPYZUCNSA-N	0	0	189.261	0.434	10	30		ACEERN
C#CCCC[C@H](NN)c1cnn(C)n1	308489030	573071164	/nfs/dbraw/zinc/07/11/64/573071164.db2.gz	PXDFYMKYWQKEJS-QMMMGPOBSA-N	0	0	193.254	0.123	10	30		ACEERN
C#Cc1ccc(C)nc1CO	209755683	573071179	/nfs/dbraw/zinc/07/11/79/573071179.db2.gz	LRJOHXTXPSNNIV-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
CCO[C@@H]1OCCC/C1=N/O	238268132	573071181	/nfs/dbraw/zinc/07/11/81/573071181.db2.gz	ZLLWZFFGNVFDGF-QHRPWQPMSA-N	0	0	159.185	0.990	10	30		ACEERN
C[C@@H](C#N)n1cc(C(N)=O)cn1	88116766	573071918	/nfs/dbraw/zinc/07/19/18/573071918.db2.gz	KEJOGMPHOCQEEW-YFKPBYRVSA-N	0	0	164.168	0.067	10	30		ACEERN
CC[C@H](C#N)n1cc(C(N)=O)cn1	88116752	573071331	/nfs/dbraw/zinc/07/13/31/573071331.db2.gz	VDINXBVCMDVDPH-SSDOTTSWSA-N	0	0	178.195	0.457	10	30		ACEERN
C#Cc1cnc(CO)c(C)c1	209750085	573071362	/nfs/dbraw/zinc/07/13/62/573071362.db2.gz	DOUOYHMCMPABIA-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
CC[C@H](CNC(=O)CCC=O)OC	308490029	573071904	/nfs/dbraw/zinc/07/19/04/573071904.db2.gz	QTAABJWUEJSYQV-MRVPVSSYSA-N	0	0	187.239	0.507	10	30		ACEERN
CC(=O)N[C@@H](C)CCC=O	104614583	573071525	/nfs/dbraw/zinc/07/15/25/573071525.db2.gz	UBPVOJLXWRLDDC-LURJTMIESA-N	0	0	143.186	0.490	10	30		ACEERN
C=C[C@H](C)OC(=O)c1cn(C)nn1	308250456	573073122	/nfs/dbraw/zinc/07/31/22/573073122.db2.gz	HDWJBUYFQYQZBJ-LURJTMIESA-N	0	0	181.195	0.546	10	30		ACEERN
CNC(=O)[C@H](C)/C(C)=N/O	104614638	573071711	/nfs/dbraw/zinc/07/17/11/573071711.db2.gz	QJVGDDMQECJXFX-HZOQHOJKSA-N	0	0	144.174	0.219	10	30		ACEERN
Cc1cc(N(C)CC=NO)nc(C)n1	714626392	573071736	/nfs/dbraw/zinc/07/17/36/573071736.db2.gz	YUUMWQMFIVHPOW-UHFFFAOYSA-N	0	0	194.238	0.990	10	30		ACEERN
O=CNCCCS	104614268	573071751	/nfs/dbraw/zinc/07/17/51/573071751.db2.gz	PNYWPVOENDYBJV-UHFFFAOYSA-N	0	0	119.189	0.052	10	30		ACEERN
C#CC#CCCCCO	141896627	573071806	/nfs/dbraw/zinc/07/18/06/573071806.db2.gz	MUPPZGZHSCECDA-UHFFFAOYSA-N	0	0	122.167	0.786	10	30		ACEERN
CCC[C@@H](C#CCO)OC	238267525	573072417	/nfs/dbraw/zinc/07/24/17/573072417.db2.gz	LYMTYNQWUSBAMR-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C[C@H]1Nc2cc(C#N)n(C)c2NC1=O	259600292	573072453	/nfs/dbraw/zinc/07/24/53/573072453.db2.gz	AJTAVDIJADUSAO-RXMQYKEDSA-N	0	0	190.206	0.649	10	30		ACEERN
CO/N=C1/C[C@H](O)C[C@H](O)[C@H]1C	143928217	573072471	/nfs/dbraw/zinc/07/24/71/573072471.db2.gz	CYCJGKUDBASWET-MTDXWORMSA-N	0	0	173.212	0.141	10	30		ACEERN
C=C(C)COC(=O)COCCOC	308250632	573072481	/nfs/dbraw/zinc/07/24/81/573072481.db2.gz	BDLYTZPUUIUSNQ-UHFFFAOYSA-N	0	0	188.223	0.769	10	30		ACEERN
CCCNC(=NC)NC#N	104612705	573072515	/nfs/dbraw/zinc/07/25/15/573072515.db2.gz	CYFPVACSJLXVCA-UHFFFAOYSA-N	0	0	140.190	0.042	10	30		ACEERN
N#Cc1cc(F)c(C(=O)[O-])cc1C[NH3+]	306485328	573072705	/nfs/dbraw/zinc/07/27/05/573072705.db2.gz	NAQJVTSVVPNMIV-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
COc1ccc(/C(N)=N/O)c(O)c1	88128356	573072662	/nfs/dbraw/zinc/07/26/62/573072662.db2.gz	BALNWBAPSRJPNC-UHFFFAOYSA-N	0	0	182.179	0.495	10	30		ACEERN
CCOC(=O)N1CC[C@H](O)[C@@H]1C#N	238267496	573072737	/nfs/dbraw/zinc/07/27/37/573072737.db2.gz	POIMRRDZZKKZIY-BQBZGAKWSA-N	0	0	184.195	0.102	10	30		ACEERN
O=CCCN1C[C@@H]2CC[C@H](C1)O2	85540781	573072816	/nfs/dbraw/zinc/07/28/16/573072816.db2.gz	LNOSIHFERAATKL-DTORHVGOSA-N	0	0	169.224	0.439	10	30		ACEERN
C#CCONCC(CC)(CC)CO	308488933	573072829	/nfs/dbraw/zinc/07/28/29/573072829.db2.gz	QKDVZVIZGDARHY-UHFFFAOYSA-N	0	0	185.267	0.940	10	30		ACEERN
CCOC(=O)N1CC[C@H](O)[C@H]1C#N	238267511	573072836	/nfs/dbraw/zinc/07/28/36/573072836.db2.gz	POIMRRDZZKKZIY-RQJHMYQMSA-N	0	0	184.195	0.102	10	30		ACEERN
C=COCCNCC#N	104616109	573072926	/nfs/dbraw/zinc/07/29/26/573072926.db2.gz	SNLPWNHUCQDCRR-UHFFFAOYSA-N	0	0	126.159	0.260	10	30		ACEERN
C/C=N/N(CC)C[C@@H](C)O	238268807	573072943	/nfs/dbraw/zinc/07/29/43/573072943.db2.gz	PHCOKBYNNQQDIS-VKDKVYATSA-N	0	0	144.218	0.695	10	30		ACEERN
C=C(C)[C@@H]1O[C@@H]1CO	222734206	573072964	/nfs/dbraw/zinc/07/29/64/573072964.db2.gz	FKIWTQWSCFVKMA-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
CC(=O)[C@@](C)(C#N)CO[C@H]1CCOC1	308490285	573073048	/nfs/dbraw/zinc/07/30/48/573073048.db2.gz	QDXXOAXECJDTNC-UWVGGRQHSA-N	0	0	197.234	0.911	10	30		ACEERN
CCN1C(=O)C(=CO)SC1=S	238268688	573073070	/nfs/dbraw/zinc/07/30/70/573073070.db2.gz	MYLCTOHXNJXFAU-SCSAIBSYSA-N	0	0	189.261	0.434	10	30		ACEERN
CCO/C(C)=N/C(=O)NC	104614603	573073081	/nfs/dbraw/zinc/07/30/81/573073081.db2.gz	MRLVQPIFWCOQRL-VMPITWQZSA-N	0	0	144.174	0.781	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCN(C)[C@H](C)C1	82484996	573073199	/nfs/dbraw/zinc/07/31/99/573073199.db2.gz	HOFJSEYRGICUPV-DTWKUNHWSA-N	0	0	195.266	0.309	10	30		ACEERN
C[C@@H](C#N)CNC(=O)n1ccnc1	88121129	573073306	/nfs/dbraw/zinc/07/33/06/573073306.db2.gz	FLTPWXULKJVUQX-ZETCQYMHSA-N	0	0	178.195	0.600	10	30		ACEERN
CC(=O)N[C@H](C)CCC=O	104614585	573073311	/nfs/dbraw/zinc/07/33/11/573073311.db2.gz	UBPVOJLXWRLDDC-ZCFIWIBFSA-N	0	0	143.186	0.490	10	30		ACEERN
C#CC/C=C/[C@H](O)C#C	141893804	573073350	/nfs/dbraw/zinc/07/33/50/573073350.db2.gz	FWFKWDBDSMWRTQ-HYDMIIDASA-N	0	0	120.151	0.560	10	30		ACEERN
C[C@H](CO)CNN=C1CCCOC1	308253951	573073359	/nfs/dbraw/zinc/07/33/59/573073359.db2.gz	JJGPFVAHWUUPER-QMMMGPOBSA-N	0	0	186.255	0.371	10	30		ACEERN
CCN[C@@H](C#N)C(=O)CC	104613861	573073378	/nfs/dbraw/zinc/07/33/78/573073378.db2.gz	SMZWYYJUZPQLQW-LURJTMIESA-N	0	0	140.186	0.467	10	30		ACEERN
N#C[C@H]1CC[C@H](C#N)N1	114309364	573073458	/nfs/dbraw/zinc/07/34/58/573073458.db2.gz	SPUVQIMVLPIAFV-PHDIDXHHSA-N	0	0	121.143	0.154	10	30		ACEERN
C=C[C@@H](C)OC(=O)c1cn(C)nn1	308250461	573073470	/nfs/dbraw/zinc/07/34/70/573073470.db2.gz	HDWJBUYFQYQZBJ-ZCFIWIBFSA-N	0	0	181.195	0.546	10	30		ACEERN
C#CCC(=O)N1CCC[C@](C)(O)C1	235708040	573073471	/nfs/dbraw/zinc/07/34/71/573073471.db2.gz	DRQRVIXGGNWZCI-JTQLQIEISA-N	0	0	181.235	0.383	10	30		ACEERN
C=C(C)[C@@H]1O[C@H]1CO	222734078	573073525	/nfs/dbraw/zinc/07/35/25/573073525.db2.gz	FKIWTQWSCFVKMA-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
N#CC1(C#N)N[C@H]2C=C[C@@H]1C2	104611820	573073629	/nfs/dbraw/zinc/07/36/29/573073629.db2.gz	JOQPKMFUWZVBAV-RQJHMYQMSA-N	0	0	145.165	0.320	10	30		ACEERN
C[C@@H]1Nc2cc(C#N)n(C)c2NC1=O	259600309	573073642	/nfs/dbraw/zinc/07/36/42/573073642.db2.gz	AJTAVDIJADUSAO-YFKPBYRVSA-N	0	0	190.206	0.649	10	30		ACEERN
OCC#Cc1ccc2nccnc2c1	143921890	573073778	/nfs/dbraw/zinc/07/37/78/573073778.db2.gz	QRCUKXWCOVQTPI-UHFFFAOYSA-N	0	0	184.198	0.974	10	30		ACEERN
N#Cc1cnc(N[C@H]2C[C@@H]2CO)cn1	306482179	573073801	/nfs/dbraw/zinc/07/38/01/573073801.db2.gz	GHUURRNZQKTXRE-SVRRBLITSA-N	0	0	190.206	0.141	10	30		ACEERN
CC(=O)[C@](C)(C#N)CO[C@@H]1CCOC1	308490283	573074104	/nfs/dbraw/zinc/07/41/04/573074104.db2.gz	QDXXOAXECJDTNC-NXEZZACHSA-N	0	0	197.234	0.911	10	30		ACEERN
CO[C@@H](C)CCNC(=O)CCC=O	308488904	573074169	/nfs/dbraw/zinc/07/41/69/573074169.db2.gz	QIOJGQZFGFGDSS-QMMMGPOBSA-N	0	0	187.239	0.507	10	30		ACEERN
CNC(=O)O/C=C/C(C)=O	104615663	573074205	/nfs/dbraw/zinc/07/42/05/573074205.db2.gz	RRTSBAWZBQRCAO-ONEGZZNKSA-N	0	0	143.142	0.445	10	30		ACEERN
CCn1nncc1N(C)CC=NO	714626468	573074230	/nfs/dbraw/zinc/07/42/30/573074230.db2.gz	ZOGAPNDOZKKLRF-UHFFFAOYSA-N	0	0	183.215	0.194	10	30		ACEERN
CO[C@H]1C[C@@H]1C#N	259713290	573074243	/nfs/dbraw/zinc/07/42/43/573074243.db2.gz	VWKNDRRSYAYSBS-UHNVWZDZSA-N	0	0	97.117	0.545	10	30		ACEERN
Cc1cc(O)ccc1/C(N)=N/O	88124789	573074356	/nfs/dbraw/zinc/07/43/56/573074356.db2.gz	UEAZPMAFQOCZHE-UHFFFAOYSA-N	0	0	166.180	0.795	10	30		ACEERN
CCOC(=O)[C@H]1C[C@H](C#N)CN1	238268326	573074476	/nfs/dbraw/zinc/07/44/76/573074476.db2.gz	NCCHNFWNCKQYLC-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
C=CCn1cccc1C(=O)NOC	308250384	573074489	/nfs/dbraw/zinc/07/44/89/573074489.db2.gz	BAMLEFUHLGWETR-UHFFFAOYSA-N	0	0	180.207	0.965	10	30		ACEERN
C=C(C)C(=O)N1CCC[C@H]1O	141897389	573074496	/nfs/dbraw/zinc/07/44/96/573074496.db2.gz	VKRPYLCSAIGTST-SSDOTTSWSA-N	0	0	155.197	0.503	10	30		ACEERN
CC(=O)N[C@H]1CC[C@H]2O[C@@H]12	104611905	573074514	/nfs/dbraw/zinc/07/45/14/573074514.db2.gz	MCUGJWWOXQEIQS-XVMARJQXSA-N	0	0	141.170	0.052	10	30		ACEERN
CNC(=O)CC/C(C)=N/O	104613878	573074584	/nfs/dbraw/zinc/07/45/84/573074584.db2.gz	LSRSEVCTRBSAEQ-VMPITWQZSA-N	0	0	144.174	0.363	10	30		ACEERN
C#CCN(CC#C)CCC(=O)OC	308254058	573074657	/nfs/dbraw/zinc/07/46/57/573074657.db2.gz	HTXVUXIBVQCUER-UHFFFAOYSA-N	0	0	179.219	0.118	10	30		ACEERN
N#Cc1cnc(N[C@H]2C[C@H]2CO)cn1	306482180	573074825	/nfs/dbraw/zinc/07/48/25/573074825.db2.gz	GHUURRNZQKTXRE-XPUUQOCRSA-N	0	0	190.206	0.141	10	30		ACEERN
C#CCCOC(=O)CNC(=O)CC	308250572	573074866	/nfs/dbraw/zinc/07/48/66/573074866.db2.gz	AWLCBUKVHAOQAG-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
COCCN1CC[C@@H](C#N)OC1=O	259322437	573074872	/nfs/dbraw/zinc/07/48/72/573074872.db2.gz	MUHUNYLADGBSCK-ZETCQYMHSA-N	0	0	184.195	0.367	10	30		ACEERN
C=CCNN(CC)CCOCCO	308247201	573074985	/nfs/dbraw/zinc/07/49/85/573074985.db2.gz	XFQZIDALRPOOPY-UHFFFAOYSA-N	0	0	188.271	0.008	10	30		ACEERN
N#CCNC/C=C/Cl	104612107	573075059	/nfs/dbraw/zinc/07/50/59/573075059.db2.gz	LGSSRRYGDPCNSL-OWOJBTEDSA-N	0	0	130.578	0.852	10	30		ACEERN
COCC(C)N=Nc1nccn1C	308254215	573075094	/nfs/dbraw/zinc/07/50/94/573075094.db2.gz	HZGMYKZTIFIWFS-UHFFFAOYSA-N	0	0	182.227	0.854	10	30		ACEERN
CC(C)N/C(C#N)=N\O	104615645	573075176	/nfs/dbraw/zinc/07/51/76/573075176.db2.gz	QWNBIUSDHAWTLF-UHFFFAOYSA-N	0	0	127.147	0.296	10	30		ACEERN
O=c1ccncn1CCC[C@H]1CO1	308254527	573075187	/nfs/dbraw/zinc/07/51/87/573075187.db2.gz	IBFYPLJDSMBRDD-QMMMGPOBSA-N	0	0	180.207	0.422	10	30		ACEERN
CCN[C@H](C#N)C(=O)CC	104613857	573075376	/nfs/dbraw/zinc/07/53/76/573075376.db2.gz	SMZWYYJUZPQLQW-ZCFIWIBFSA-N	0	0	140.186	0.467	10	30		ACEERN
N#C[C@@H](N)CCN1C[C@@H]2CC[C@H](C1)O2	85541237	573075432	/nfs/dbraw/zinc/07/54/32/573075432.db2.gz	SFOMOYMIDYUEJG-LPEHRKFASA-N	0	0	195.266	0.091	10	30		ACEERN
N#Cc1nccn1CC[C@@H]1CO1	306856522	573075489	/nfs/dbraw/zinc/07/54/89/573075489.db2.gz	YDQHJQAVQIASIN-SSDOTTSWSA-N	0	0	163.180	0.544	10	30		ACEERN
CCN1C=CC(=O)[C@@H](O)C1(C)C	238269508	573075609	/nfs/dbraw/zinc/07/56/09/573075609.db2.gz	ROHKBHXLFJEFCT-MRVPVSSYSA-N	0	0	169.224	0.544	10	30		ACEERN
CN(CC#N)C(=O)C[C@H]1CCOC1	308254006	573075524	/nfs/dbraw/zinc/07/55/24/573075524.db2.gz	HQKLNPBIMOHJAL-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCOCCC(=O)N[C@@H]1C[C@H]1C	308249558	573075530	/nfs/dbraw/zinc/07/55/30/573075530.db2.gz	AJMMCBXWWHNUAT-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@H](CC#N)NC(=O)n1ccnc1	88121125	573075535	/nfs/dbraw/zinc/07/55/35/573075535.db2.gz	GXGXIWYJONFOQY-SSDOTTSWSA-N	0	0	178.195	0.743	10	30		ACEERN
C[C@@H](CC#N)NC(=O)n1ccnc1	88121124	573075543	/nfs/dbraw/zinc/07/55/43/573075543.db2.gz	GXGXIWYJONFOQY-ZETCQYMHSA-N	0	0	178.195	0.743	10	30		ACEERN
C[C@@](N)(C#N)CN1C[C@@H]2CC[C@H](C1)O2	85541205	573075551	/nfs/dbraw/zinc/07/55/51/573075551.db2.gz	MWRNQNSZGPGGHY-KXUCPTDWSA-N	0	0	195.266	0.091	10	30		ACEERN
CCNC(=O)CN(C)[C@H](CC)CC#N	49726676	573075578	/nfs/dbraw/zinc/07/55/78/573075578.db2.gz	SZRKXRZPCDLARA-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
C=CCn1c(N)ccnc1=O	114355293	573075657	/nfs/dbraw/zinc/07/56/57/573075657.db2.gz	AGUNMZMMXFFQNB-UHFFFAOYSA-N	0	0	151.169	0.012	10	30		ACEERN
C#CC/C=C/[C@@H](O)C#C	141894013	573075664	/nfs/dbraw/zinc/07/56/64/573075664.db2.gz	FWFKWDBDSMWRTQ-CZEYKFRCSA-N	0	0	120.151	0.560	10	30		ACEERN
CO[C@H]1C[C@H]1C#N	259713294	573075751	/nfs/dbraw/zinc/07/57/51/573075751.db2.gz	VWKNDRRSYAYSBS-WHFBIAKZSA-N	0	0	97.117	0.545	10	30		ACEERN
O=c1ccncn1CCC[C@@H]1CO1	308254521	573075824	/nfs/dbraw/zinc/07/58/24/573075824.db2.gz	IBFYPLJDSMBRDD-MRVPVSSYSA-N	0	0	180.207	0.422	10	30		ACEERN
CCC=NN1CCNC1=O	104612360	573075833	/nfs/dbraw/zinc/07/58/33/573075833.db2.gz	LSSGMHHIMGEOLA-FPYGCLRLSA-N	0	0	141.174	0.407	10	30		ACEERN
CNC(=O)[C@@H](C)/C(C)=N/O	104614637	573075963	/nfs/dbraw/zinc/07/59/63/573075963.db2.gz	QJVGDDMQECJXFX-FMAAMLBYSA-N	0	0	144.174	0.219	10	30		ACEERN
N#Cc1nccn1C1COC1	221150790	573075986	/nfs/dbraw/zinc/07/59/86/573075986.db2.gz	ROWGDKXRLNOQCD-UHFFFAOYSA-N	0	0	149.153	0.326	10	30		ACEERN
C[C@H](C#N)N1C[C@@H]2CC[C@H](C1)O2	85540355	573076065	/nfs/dbraw/zinc/07/60/65/573076065.db2.gz	FQNIRQZBJJEBNL-HLTSFMKQSA-N	0	0	166.224	0.762	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)CCC=O	308250652	573076093	/nfs/dbraw/zinc/07/60/93/573076093.db2.gz	HGLWPCKMZWJDCG-ZETCQYMHSA-N	0	0	187.239	0.241	10	30		ACEERN
CCN1C=CC(=O)[C@H](O)C1(C)C	238269542	573076226	/nfs/dbraw/zinc/07/62/26/573076226.db2.gz	ROHKBHXLFJEFCT-QMMMGPOBSA-N	0	0	169.224	0.544	10	30		ACEERN
N#Cc1ccccc1OC(=O)CO	259715284	573076391	/nfs/dbraw/zinc/07/63/91/573076391.db2.gz	WVAAHGHYKNFPPA-UHFFFAOYSA-N	0	0	177.159	0.456	10	30		ACEERN
C=CCO[C@@H](C)CN1C[C@@H](O)CC1=O	388683496	573076498	/nfs/dbraw/zinc/07/64/98/573076498.db2.gz	JURKYDVQVHMLQG-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
O=CCN1C[C@@H]2CC[C@H](C1)O2	85540778	573077819	/nfs/dbraw/zinc/07/78/19/573077819.db2.gz	STLBZSKGAQGWLR-OCAPTIKFSA-N	0	0	155.197	0.049	10	30		ACEERN
CC[C@@H](C)[C@H](C#N)NC=O	104616439	573076985	/nfs/dbraw/zinc/07/69/85/573076985.db2.gz	AFQDBIHKPLMUAN-RQJHMYQMSA-N	0	0	140.186	0.671	10	30		ACEERN
C[C@@H](CCCO)NC(=O)CCC=O	308251803	573077043	/nfs/dbraw/zinc/07/70/43/573077043.db2.gz	HVBYNOHLXPGKDB-QMMMGPOBSA-N	0	0	187.239	0.243	10	30		ACEERN
C[C@@H](O)CCNC(=O)C(F)(F)C#N	308251501	573077085	/nfs/dbraw/zinc/07/70/85/573077085.db2.gz	HOUQFWKTJUDJIK-RXMQYKEDSA-N	0	0	192.165	0.032	10	30		ACEERN
C[C@]1(C#N)CC=CN1	104616827	573077111	/nfs/dbraw/zinc/07/71/11/573077111.db2.gz	QZYGCGUGKMPJRI-ZCFIWIBFSA-N	0	0	108.144	0.776	10	30		ACEERN
CCO/C=N/NC(=S)NC	238272064	573087396	/nfs/dbraw/zinc/08/73/96/573087396.db2.gz	YCMJBEANCSNYNM-QPJJXVBHSA-N	0	0	161.230	0.060	10	30		ACEERN
N#Cc1cnc(N[C@@H]2C[C@@H]2CO)cn1	306482173	573077203	/nfs/dbraw/zinc/07/72/03/573077203.db2.gz	GHUURRNZQKTXRE-HTRCEHHLSA-N	0	0	190.206	0.141	10	30		ACEERN
C[C@@H](C#N)N1C[C@@H]2CC[C@H](C1)O2	85540353	573077268	/nfs/dbraw/zinc/07/72/68/573077268.db2.gz	FQNIRQZBJJEBNL-XHNCKOQMSA-N	0	0	166.224	0.762	10	30		ACEERN
COC1=CC(=O)CCN1	104617048	573077298	/nfs/dbraw/zinc/07/72/98/573077298.db2.gz	JDJCXFJJZORBAX-UHFFFAOYSA-N	0	0	127.143	0.037	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)[C@H]1CCO1	308251481	573077760	/nfs/dbraw/zinc/07/77/60/573077760.db2.gz	HOMKIIFATNQUKN-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
COCCNN=CC1(OC)CCC1	308496464	573077468	/nfs/dbraw/zinc/07/74/68/573077468.db2.gz	UFERGVNFCYBEQX-UHFFFAOYSA-N	0	0	186.255	0.777	10	30		ACEERN
CCNC(=O)CN(C)[C@@H](CC)CC#N	49726674	573077485	/nfs/dbraw/zinc/07/74/85/573077485.db2.gz	SZRKXRZPCDLARA-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCN1C=CC(=O)[C@H](O)[C@@H]1C	238269559	573077490	/nfs/dbraw/zinc/07/74/90/573077490.db2.gz	ATGPISNPDYJWSS-POYBYMJQSA-N	0	0	155.197	0.154	10	30		ACEERN
CC[C@@H](C#N)N[C@H]1CCC(=O)NC1	82515566	573077575	/nfs/dbraw/zinc/07/75/75/573077575.db2.gz	HTBGGTLJLOBFMW-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@H](CCCO)NC(=O)CCC=O	308251802	573077678	/nfs/dbraw/zinc/07/76/78/573077678.db2.gz	HVBYNOHLXPGKDB-MRVPVSSYSA-N	0	0	187.239	0.243	10	30		ACEERN
C[C@H](C=NNCCO)CCC#N	393497699	573077710	/nfs/dbraw/zinc/07/77/10/573077710.db2.gz	XZQGWWWQNYEIKG-QMMMGPOBSA-N	0	0	169.228	0.494	10	30		ACEERN
CCN1C=CC(=O)[C@@H](O)[C@@H]1C	238269526	573077721	/nfs/dbraw/zinc/07/77/21/573077721.db2.gz	ATGPISNPDYJWSS-XPUUQOCRSA-N	0	0	155.197	0.154	10	30		ACEERN
O=C(CS)N1C[C@@H]2CC[C@H](C1)O2	85542600	573077738	/nfs/dbraw/zinc/07/77/38/573077738.db2.gz	JZQXKFVPBGKGOU-KNVOCYPGSA-N	0	0	187.264	0.306	10	30		ACEERN
C#CC(=O)N[C@](C)(CO)CC(C)C	308251133	573077883	/nfs/dbraw/zinc/07/78/83/573077883.db2.gz	HLRQVVTZMFXRCA-JTQLQIEISA-N	0	0	183.251	0.533	10	30		ACEERN
CCOC(=O)[C@H]1C[C@]1(Cl)C=O	238269574	573077884	/nfs/dbraw/zinc/07/78/84/573077884.db2.gz	ZKIXWFKDCCAURO-VDTYLAMSSA-N	0	0	176.599	0.746	10	30		ACEERN
CCN1CCC(=O)[C@@H](C#N)C1	238270932	573077897	/nfs/dbraw/zinc/07/78/97/573077897.db2.gz	WTLSFMQJGHFETJ-ZETCQYMHSA-N	0	0	152.197	0.421	10	30		ACEERN
C[C@](N)(C#N)CN1C[C@@H]2CC[C@H](C1)O2	85541203	573077964	/nfs/dbraw/zinc/07/79/64/573077964.db2.gz	MWRNQNSZGPGGHY-AEJSXWLSSA-N	0	0	195.266	0.091	10	30		ACEERN
O=C1NCCCC[C@H]1S	104619784	573078056	/nfs/dbraw/zinc/07/80/56/573078056.db2.gz	ZSVVABYVFGHFGR-RXMQYKEDSA-N	0	0	145.227	0.585	10	30		ACEERN
O/N=C1\CSCCN1	104619636	573078103	/nfs/dbraw/zinc/07/81/03/573078103.db2.gz	YRNGIHIIWKUYOR-UHFFFAOYSA-N	0	0	132.188	0.111	10	30		ACEERN
C=C[C@H](C)[C@H](NC(C)=O)C(=O)OC	308251872	573078110	/nfs/dbraw/zinc/07/81/10/573078110.db2.gz	GACKEALVEHOKEG-XPUUQOCRSA-N	0	0	185.223	0.486	10	30		ACEERN
CC(=O)N=C1CCCCN1	104618651	573078128	/nfs/dbraw/zinc/07/81/28/573078128.db2.gz	YMBHGLXQWNCNKI-UHFFFAOYSA-N	0	0	140.186	0.705	10	30		ACEERN
CC(C)=C1NC=CC1=O	104619665	573078175	/nfs/dbraw/zinc/07/81/75/573078175.db2.gz	UCJCTIBBRPAGEL-UHFFFAOYSA-N	0	0	123.155	0.966	10	30		ACEERN
C#CCC(CC#C)NC(=O)N(C)C	308250898	573078181	/nfs/dbraw/zinc/07/81/81/573078181.db2.gz	BPMVWUNFFTVXAP-UHFFFAOYSA-N	0	0	178.235	0.673	10	30		ACEERN
C#CCC(CC#C)NC(=O)NCC	308491944	573079328	/nfs/dbraw/zinc/07/93/28/573079328.db2.gz	RQYSMRMEWDKYFX-UHFFFAOYSA-N	0	0	178.235	0.721	10	30		ACEERN
C=C(C)COC(=O)[C@H](C)NC(N)=O	308252069	573078198	/nfs/dbraw/zinc/07/81/98/573078198.db2.gz	HYKVHIOGMGTHOL-LURJTMIESA-N	0	0	186.211	0.163	10	30		ACEERN
C=C(C)COC(=O)[C@@H](C)NC(N)=O	308252070	573078266	/nfs/dbraw/zinc/07/82/66/573078266.db2.gz	HYKVHIOGMGTHOL-ZCFIWIBFSA-N	0	0	186.211	0.163	10	30		ACEERN
COC[C@H](C)C(C)=Nn1cncn1	308490590	573078306	/nfs/dbraw/zinc/07/83/06/573078306.db2.gz	RAHVXXKCODKDIT-ZETCQYMHSA-N	0	0	182.227	0.785	10	30		ACEERN
CC#CCNC(=O)N[C@@H](C)CCO	308250807	573078336	/nfs/dbraw/zinc/07/83/36/573078336.db2.gz	FKYSWSOUJWLSBP-QMMMGPOBSA-N	0	0	184.239	0.080	10	30		ACEERN
CC1(C)[C@H]2CN[C@H](C#N)[C@H]21	104618209	573078345	/nfs/dbraw/zinc/07/83/45/573078345.db2.gz	ZLISHYOBWCRHFE-XVMARJQXSA-N	0	0	136.198	0.754	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)[C@H]1CCO1	308251482	573078390	/nfs/dbraw/zinc/07/83/90/573078390.db2.gz	HOMKIIFATNQUKN-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
C=C[C@H](C)[C@H](NCCF)C(=O)OC	308250748	573078476	/nfs/dbraw/zinc/07/84/76/573078476.db2.gz	FGGDVYMEKAGEIV-YUMQZZPRSA-N	0	0	189.230	0.909	10	30		ACEERN
COCCCC=NN1CCOCC1	308491829	573078519	/nfs/dbraw/zinc/07/85/19/573078519.db2.gz	RNFDYKAHJZEKKN-UHFFFAOYSA-N	0	0	186.255	0.731	10	30		ACEERN
CC[C@@H](C#CCO)OC	238270963	573078544	/nfs/dbraw/zinc/07/85/44/573078544.db2.gz	HUFIXOHPOREZLW-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
N#C[C@@H]1C[C@H]2C(=O)NC=C[C@@H]12	104616860	573078602	/nfs/dbraw/zinc/07/86/02/573078602.db2.gz	OZESASSKKPBAJX-LYFYHCNISA-N	0	0	148.165	0.406	10	30		ACEERN
O=C[C@H]1C=CC=CNC1=O	104617069	573078645	/nfs/dbraw/zinc/07/86/45/573078645.db2.gz	CUBIVNSEZIBTNO-ZCFIWIBFSA-N	0	0	137.138	0.001	10	30		ACEERN
C=CC[C@@H]1NC(=S)N(CC=C)C1=O	308251220	573078774	/nfs/dbraw/zinc/07/87/74/573078774.db2.gz	FOZCYSLEHSXAMP-ZETCQYMHSA-N	0	0	196.275	0.834	10	30		ACEERN
C=C[C@@H]1NC(=O)OC[C@H]1C	104617775	573078789	/nfs/dbraw/zinc/07/87/89/573078789.db2.gz	CAQOYIVZNQOEDW-RITPCOANSA-N	0	0	141.170	0.917	10	30		ACEERN
N#C[C@H]1C[C@H]2C(=O)NC=C[C@H]12	104616849	573078865	/nfs/dbraw/zinc/07/88/65/573078865.db2.gz	OZESASSKKPBAJX-FSDSQADBSA-N	0	0	148.165	0.406	10	30		ACEERN
O=C[C@@H]1C=CC=CNC1=O	104617072	573078900	/nfs/dbraw/zinc/07/89/00/573078900.db2.gz	CUBIVNSEZIBTNO-LURJTMIESA-N	0	0	137.138	0.001	10	30		ACEERN
C=C[C@@H](C)[C@@H](NC(C)=O)C(=O)OC	308251869	573078903	/nfs/dbraw/zinc/07/89/03/573078903.db2.gz	GACKEALVEHOKEG-HTRCEHHLSA-N	0	0	185.223	0.486	10	30		ACEERN
C#CCONCc1cncc(F)c1	308490495	573078905	/nfs/dbraw/zinc/07/89/05/573078905.db2.gz	QXCFGKRLRFUSMS-UHFFFAOYSA-N	0	0	180.182	0.875	10	30		ACEERN
CS(=O)(=O)OC[C@H]1CCCOC1	114434311	573079179	/nfs/dbraw/zinc/07/91/79/573079179.db2.gz	MWIVUPBHPIAWIB-ZETCQYMHSA-N	0	0	194.252	0.389	10	30		ACEERN
CCCC[C@@H](C#N)NC=O	104617985	573079314	/nfs/dbraw/zinc/07/93/14/573079314.db2.gz	HIYSYRYBWSNCHF-ZETCQYMHSA-N	0	0	140.186	0.815	10	30		ACEERN
C=CC[C@H](O)[C@@H](O)/C=C\C(=O)OC	308240253	573079404	/nfs/dbraw/zinc/07/94/04/573079404.db2.gz	XWEJTKWMGSMFTH-WXSHZEGDSA-N	0	0	186.207	0.014	10	30		ACEERN
CC[C@@H](C#CC(C)=O)OC(C)=O	238270352	573079435	/nfs/dbraw/zinc/07/94/35/573079435.db2.gz	MGJNSHLIRFALMP-VIFPVBQESA-N	0	0	168.192	0.921	10	30		ACEERN
CC1(C)CC(=O)C=CN1	104617929	573079462	/nfs/dbraw/zinc/07/94/62/573079462.db2.gz	WPHZSSTULREPPX-UHFFFAOYSA-N	0	0	125.171	0.841	10	30		ACEERN
C[C@@H](C#N)CN(C)Cc1cnc(N)o1	308491886	573079472	/nfs/dbraw/zinc/07/94/72/573079472.db2.gz	ABPIEUSWBGTIAG-ZETCQYMHSA-N	0	0	194.238	0.848	10	30		ACEERN
C=CCCNC=O	104618009	573079478	/nfs/dbraw/zinc/07/94/78/573079478.db2.gz	MQTJERIANILHJE-UHFFFAOYSA-N	0	0	99.133	0.309	10	30		ACEERN
CC[C@H](C)[C@H](C#N)NC=O	104616441	573079577	/nfs/dbraw/zinc/07/95/77/573079577.db2.gz	AFQDBIHKPLMUAN-BQBZGAKWSA-N	0	0	140.186	0.671	10	30		ACEERN
C[C@H](C#N)CN(C)Cc1cnc(N)o1	308491883	573079582	/nfs/dbraw/zinc/07/95/82/573079582.db2.gz	ABPIEUSWBGTIAG-SSDOTTSWSA-N	0	0	194.238	0.848	10	30		ACEERN
CC(=O)NCS	104619269	573079609	/nfs/dbraw/zinc/07/96/09/573079609.db2.gz	ZVUYJKVAXOZYGB-UHFFFAOYSA-N	0	0	105.162	0.010	10	30		ACEERN
COCC(=NNCCCO)C1CC1	308251581	573079674	/nfs/dbraw/zinc/07/96/74/573079674.db2.gz	FTUSLXUPDXUOHX-UHFFFAOYSA-N	0	0	186.255	0.371	10	30		ACEERN
CCCC[C@H](C#N)NC=O	104617990	573079934	/nfs/dbraw/zinc/07/99/34/573079934.db2.gz	HIYSYRYBWSNCHF-SSDOTTSWSA-N	0	0	140.186	0.815	10	30		ACEERN
CCn1c(C)cc(O)cc1=O	238269250	573080131	/nfs/dbraw/zinc/08/01/31/573080131.db2.gz	DBRJQNXKKYUIQO-UHFFFAOYSA-N	0	0	153.181	0.712	10	30		ACEERN
C=C[C@@H](C)[C@H](NC(C)=O)C(=O)OC	308251871	573080219	/nfs/dbraw/zinc/08/02/19/573080219.db2.gz	GACKEALVEHOKEG-SVRRBLITSA-N	0	0	185.223	0.486	10	30		ACEERN
CCON(C)c1ncc(N)cc1C#N	306856188	573080259	/nfs/dbraw/zinc/08/02/59/573080259.db2.gz	XPFZHZLYHTYUBJ-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
C=CC[C@H](O)C=O	114433191	573080423	/nfs/dbraw/zinc/08/04/23/573080423.db2.gz	FRBAGXLZGGLKKP-YFKPBYRVSA-N	0	0	100.117	0.122	10	30		ACEERN
CCOC(=O)NCCS	104619018	573080517	/nfs/dbraw/zinc/08/05/17/573080517.db2.gz	ROUDTYGJDFZXQU-UHFFFAOYSA-N	0	0	149.215	0.662	10	30		ACEERN
C=C[C@H](C)[C@@H](NCCF)C(=O)OC	308250746	573080549	/nfs/dbraw/zinc/08/05/49/573080549.db2.gz	FGGDVYMEKAGEIV-JGVFFNPUSA-N	0	0	189.230	0.909	10	30		ACEERN
N#C[C@H]1C[C@@H]2C(=O)NC=C[C@H]12	104618359	573080561	/nfs/dbraw/zinc/08/05/61/573080561.db2.gz	OZESASSKKPBAJX-QYNIQEEDSA-N	0	0	148.165	0.406	10	30		ACEERN
CN(CC#N)C(=O)CC1(CO)CC1	308251585	573080607	/nfs/dbraw/zinc/08/06/07/573080607.db2.gz	FUBLQJVTPLNPEM-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
C/N=C(\C)N(C)C(=O)NC	104618830	573080634	/nfs/dbraw/zinc/08/06/34/573080634.db2.gz	QUGUHKOTNLETNZ-FNORWQNLSA-N	0	0	143.190	0.306	10	30		ACEERN
CC[C@@H](C)[C@@H](C#N)NC=O	104616432	573080661	/nfs/dbraw/zinc/08/06/61/573080661.db2.gz	AFQDBIHKPLMUAN-RNFRBKRXSA-N	0	0	140.186	0.671	10	30		ACEERN
CC[C@H](C)[C@@H](C#N)NC=O	104616436	573080812	/nfs/dbraw/zinc/08/08/12/573080812.db2.gz	AFQDBIHKPLMUAN-NKWVEPMBSA-N	0	0	140.186	0.671	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)[C@@H]1CCO1	308251483	573080823	/nfs/dbraw/zinc/08/08/23/573080823.db2.gz	HOMKIIFATNQUKN-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
O=C1C=C[C@@]23C[C@@H]2CNC3=C1	104616501	573080848	/nfs/dbraw/zinc/08/08/48/573080848.db2.gz	UJQIRZIVHPRUFZ-HZGVNTEJSA-N	0	0	147.177	0.619	10	30		ACEERN
C[C@H]1CCCN(C[C@H](N)C#N)CC1	82489991	573080897	/nfs/dbraw/zinc/08/08/97/573080897.db2.gz	HLRIOZCQZQMWGO-VHSXEESVSA-N	0	0	181.283	0.959	10	30		ACEERN
C#CCCF	114446990	573080983	/nfs/dbraw/zinc/08/09/83/573080983.db2.gz	CQFCDAVYXPMTRE-UHFFFAOYSA-N	0	0	72.082	0.979	10	30		ACEERN
O=C1NCCCC[C@@H]1S	104619790	573081019	/nfs/dbraw/zinc/08/10/19/573081019.db2.gz	ZSVVABYVFGHFGR-YFKPBYRVSA-N	0	0	145.227	0.585	10	30		ACEERN
N#CCn1cccc1C[NH3+]	85581531	573081076	/nfs/dbraw/zinc/08/10/76/573081076.db2.gz	AAWHEWSJKIQULK-UHFFFAOYSA-N	0	0	135.170	0.470	10	30		ACEERN
C#CC(=O)NC(C)(C)CC(=O)OC	308491969	573081530	/nfs/dbraw/zinc/08/15/30/573081530.db2.gz	RRMYIVZSWVFBGN-UHFFFAOYSA-N	0	0	183.207	0.078	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]([NH3+])CCCC	308491020	573081658	/nfs/dbraw/zinc/08/16/58/573081658.db2.gz	REDXGFAITLRECW-QMMMGPOBSA-N	0	0	184.239	0.185	10	30		ACEERN
CS(=O)(=O)CCSCCC=O	82514435	573082102	/nfs/dbraw/zinc/08/21/02/573082102.db2.gz	NTKKIXNMBRMDCS-UHFFFAOYSA-N	0	0	196.293	0.353	10	30		ACEERN
N#CCn1ccc(C=O)c1	85581042	573082134	/nfs/dbraw/zinc/08/21/34/573082134.db2.gz	IHLMSKZGHVPXSQ-UHFFFAOYSA-N	0	0	134.138	0.824	10	30		ACEERN
CN(CC1CCCC1)C[C@H](N)C#N	82492736	573082218	/nfs/dbraw/zinc/08/22/18/573082218.db2.gz	NRGOMNKATKQFBO-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
CC[C@H](C#N)N[C@H]1CCC(=O)NC1	82515567	573082258	/nfs/dbraw/zinc/08/22/58/573082258.db2.gz	HTBGGTLJLOBFMW-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
CC(=NN[C@H](C)CO)c1cn[nH]c1	308252834	573082319	/nfs/dbraw/zinc/08/23/19/573082319.db2.gz	ITHHIVCWFWIYSP-ZCFIWIBFSA-N	0	0	182.227	0.104	10	30		ACEERN
CC[C@H](C#N)N[C@@H]1CCC(=O)NC1	82515565	573082373	/nfs/dbraw/zinc/08/23/73/573082373.db2.gz	HTBGGTLJLOBFMW-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C=C(C)CNC(=O)NC	104622273	573082410	/nfs/dbraw/zinc/08/24/10/573082410.db2.gz	MSIIVXZKYQDUKZ-UHFFFAOYSA-N	0	0	128.175	0.492	10	30		ACEERN
CCC(=O)O[C@@H](C#N)[C@@H]1CCOC1	308252675	573082546	/nfs/dbraw/zinc/08/25/46/573082546.db2.gz	CBIVOHYAMFQIMY-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
CC1=C(C)[C@H](C=O)NC1=O	104623985	573082627	/nfs/dbraw/zinc/08/26/27/573082627.db2.gz	PEXCEAVKLHKTAB-LURJTMIESA-N	0	0	139.154	0.020	10	30		ACEERN
C=CC[C@@H](O)C=O	114433194	573082647	/nfs/dbraw/zinc/08/26/47/573082647.db2.gz	FRBAGXLZGGLKKP-RXMQYKEDSA-N	0	0	100.117	0.122	10	30		ACEERN
N#CCN1CCC(n2cnnc2)CC1	82491344	573082660	/nfs/dbraw/zinc/08/26/60/573082660.db2.gz	WGYWTAMIXSDOND-UHFFFAOYSA-N	0	0	191.238	0.439	10	30		ACEERN
C=CCO[C@@H](C)C(=O)OCCCO	308252322	573082699	/nfs/dbraw/zinc/08/26/99/573082699.db2.gz	IHIATWNPQRIKGC-QMMMGPOBSA-N	0	0	188.223	0.503	10	30		ACEERN
C#CC(=O)N1CC[C@H](CCOC)C1	308253320	573082762	/nfs/dbraw/zinc/08/27/62/573082762.db2.gz	HBXLEPBDFAITTM-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
CN(CC1CCCC1)C[C@@H](N)C#N	82495594	573082837	/nfs/dbraw/zinc/08/28/37/573082837.db2.gz	NRGOMNKATKQFBO-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@@H](CC#N)NCCC#N	104622343	573082876	/nfs/dbraw/zinc/08/28/76/573082876.db2.gz	LRCLOIRABYYREG-ZETCQYMHSA-N	0	0	137.186	0.792	10	30		ACEERN
CNC1=CCCC1=O	104622285	573082925	/nfs/dbraw/zinc/08/29/25/573082925.db2.gz	DYNSKPVVWGAAPI-UHFFFAOYSA-N	0	0	111.144	0.453	10	30		ACEERN
CCN[C@H]1Nc2c(C#N)cnn2S1	238272414	573082936	/nfs/dbraw/zinc/08/29/36/573082936.db2.gz	AVTLJRDLGHYDMK-ZETCQYMHSA-N	0	0	195.251	0.570	10	30		ACEERN
CN(CCC#N)C(=O)NC1CC1	49749916	573083124	/nfs/dbraw/zinc/08/31/24/573083124.db2.gz	CSRBBWWMVHMGBR-UHFFFAOYSA-N	0	0	167.212	0.704	10	30		ACEERN
C#C[C@@H](C)OC(=O)COCC1CC1	308252323	573083166	/nfs/dbraw/zinc/08/31/66/573083166.db2.gz	IHIFMZNVSQHBFQ-MRVPVSSYSA-N	0	0	182.219	0.978	10	30		ACEERN
CC[C@@H](O)C[C@H](C)OS(C)(=O)=O	238272236	573083250	/nfs/dbraw/zinc/08/32/50/573083250.db2.gz	DGEGKAYMAARBBJ-NKWVEPMBSA-N	0	0	196.268	0.512	10	30		ACEERN
C[C@@H]1CN(CC=O)CCS1	123587407	573083310	/nfs/dbraw/zinc/08/33/10/573083310.db2.gz	IQNJBVHWIXHWNN-SSDOTTSWSA-N	0	0	159.254	0.623	10	30		ACEERN
C=CC[C@@H]1N[C@H](CC)COC1=O	238272269	573083376	/nfs/dbraw/zinc/08/33/76/573083376.db2.gz	RINPSRWZHANWKH-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
COC(=O)CC(=O)OC(C)(C)C#N	308497862	573083574	/nfs/dbraw/zinc/08/35/74/573083574.db2.gz	UXPYHJBKWNVKCN-UHFFFAOYSA-N	0	0	185.179	0.395	10	30		ACEERN
CC1(C)SCN[C@@H]1C#N	104620996	573083603	/nfs/dbraw/zinc/08/36/03/573083603.db2.gz	OHSADNWFGJOGPE-RXMQYKEDSA-N	0	0	142.227	0.951	10	30		ACEERN
CS/C(=N\C#N)N1CCO[C@@H](C)C1	114462912	573084337	/nfs/dbraw/zinc/08/43/37/573084337.db2.gz	KBFYQSKKBYEYNU-SGXDDJEGSA-N	0	0	199.279	0.907	10	30		ACEERN
CCC(=O)O[C@H](C#N)[C@H]1CCOC1	308252674	573084362	/nfs/dbraw/zinc/08/43/62/573084362.db2.gz	CBIVOHYAMFQIMY-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
N#CCn1cccc1CO	85587885	573084428	/nfs/dbraw/zinc/08/44/28/573084428.db2.gz	WXCLVQRWPACKRN-UHFFFAOYSA-N	0	0	136.154	0.504	10	30		ACEERN
CC1(C)SCN[C@H]1C#N	104620993	573084557	/nfs/dbraw/zinc/08/45/57/573084557.db2.gz	OHSADNWFGJOGPE-YFKPBYRVSA-N	0	0	142.227	0.951	10	30		ACEERN
N#CCn1ccc(CO)c1	85588903	573084736	/nfs/dbraw/zinc/08/47/36/573084736.db2.gz	ATLKKXSXABYYFZ-UHFFFAOYSA-N	0	0	136.154	0.504	10	30		ACEERN
CC1=C(C)[C@@H](C=O)NC1=O	104623979	573084761	/nfs/dbraw/zinc/08/47/61/573084761.db2.gz	PEXCEAVKLHKTAB-ZCFIWIBFSA-N	0	0	139.154	0.020	10	30		ACEERN
C#CCNC=CC(=O)CC	104623193	573084958	/nfs/dbraw/zinc/08/49/58/573084958.db2.gz	PWCDZESBLGCWDA-ALCCZGGFSA-N	0	0	137.182	0.702	10	30		ACEERN
CCC(=O)O[C@H](C#N)[C@@H]1CCOC1	308252673	573085014	/nfs/dbraw/zinc/08/50/14/573085014.db2.gz	CBIVOHYAMFQIMY-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
C=CC[C@H]1N[C@H](CC)COC1=O	238272242	573085776	/nfs/dbraw/zinc/08/57/76/573085776.db2.gz	RINPSRWZHANWKH-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
CN(C)c1ccc(F)cc1/C(N)=N/O	82516928	573085400	/nfs/dbraw/zinc/08/54/00/573085400.db2.gz	BPUHVJXIFHNMQF-UHFFFAOYSA-N	0	0	197.213	0.986	10	30		ACEERN
C=COCCN[C@H](C)C#N	104621109	573085419	/nfs/dbraw/zinc/08/54/19/573085419.db2.gz	CQFNOLATHUWOLD-SSDOTTSWSA-N	0	0	140.186	0.648	10	30		ACEERN
CC(C)N=Nc1nc[nH]n1	104621752	573085444	/nfs/dbraw/zinc/08/54/44/573085444.db2.gz	QNUQTKDEIVNKEJ-UHFFFAOYSA-N	0	0	139.162	0.612	10	30		ACEERN
C#CCOC(=O)NC(C)C	104622293	573085457	/nfs/dbraw/zinc/08/54/57/573085457.db2.gz	UDABFDWTZZMRHL-UHFFFAOYSA-N	0	0	141.170	0.754	10	30		ACEERN
C#C[C@H](O)/C(C)=C\OCC	238271258	573085669	/nfs/dbraw/zinc/08/56/69/573085669.db2.gz	MLTAHUCDMMYQFX-UAPHAKCISA-N	0	0	140.182	0.921	10	30		ACEERN
C#CCC(C)(C)COC(=O)[C@@H](C)O	308252530	573085697	/nfs/dbraw/zinc/08/56/97/573085697.db2.gz	INAHCVLTBRKFBP-MRVPVSSYSA-N	0	0	184.235	0.960	10	30		ACEERN
C#CCN(CC#CC)C(=O)C1CC1	308252873	573085712	/nfs/dbraw/zinc/08/57/12/573085712.db2.gz	GSWGZIMOXLYMJQ-UHFFFAOYSA-N	0	0	175.231	0.882	10	30		ACEERN
C[C@H](CC#N)NCCC#N	104622351	573085963	/nfs/dbraw/zinc/08/59/63/573085963.db2.gz	LRCLOIRABYYREG-SSDOTTSWSA-N	0	0	137.186	0.792	10	30		ACEERN
CN=C(C#N)NCl	104620361	573085869	/nfs/dbraw/zinc/08/58/69/573085869.db2.gz	PLYVAUCWJIBWTG-UHFFFAOYSA-N	0	0	117.539	0.282	10	30		ACEERN
C=COCCN[C@@H](C)C#N	104621105	573085883	/nfs/dbraw/zinc/08/58/83/573085883.db2.gz	CQFNOLATHUWOLD-ZETCQYMHSA-N	0	0	140.186	0.648	10	30		ACEERN
CC[C@@H](O)C[C@@H](C)OS(C)(=O)=O	238271803	573085914	/nfs/dbraw/zinc/08/59/14/573085914.db2.gz	DGEGKAYMAARBBJ-RNFRBKRXSA-N	0	0	196.268	0.512	10	30		ACEERN
C#CCC(C)(C)COC(=O)[C@H](C)O	308252531	573085915	/nfs/dbraw/zinc/08/59/15/573085915.db2.gz	INAHCVLTBRKFBP-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
CC[C@H](C)[C@H](O)C#CC(C)=O	238272044	573085959	/nfs/dbraw/zinc/08/59/59/573085959.db2.gz	VVENMQABDMSILE-IONNQARKSA-N	0	0	154.209	0.986	10	30		ACEERN
C#CCOC(=O)c1cc(CC)[nH]n1	308497964	573086028	/nfs/dbraw/zinc/08/60/28/573086028.db2.gz	VBCFQDNKXSCRCP-UHFFFAOYSA-N	0	0	178.191	0.762	10	30		ACEERN
C=C(C)CC(=O)NCC(=O)NCC	308497457	573086072	/nfs/dbraw/zinc/08/60/72/573086072.db2.gz	UQQZKYDUTFMNPL-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
CCOC=Nc1[nH]cnc1C#N	238272225	573086167	/nfs/dbraw/zinc/08/61/67/573086167.db2.gz	ONBFUBHUKITIRA-VZUCSPMQSA-N	0	0	164.168	0.978	10	30		ACEERN
CC(=O)C1=CCCN1	104621435	573086173	/nfs/dbraw/zinc/08/61/73/573086173.db2.gz	ZEKCQHIPQALHSP-UHFFFAOYSA-N	0	0	111.144	0.453	10	30		ACEERN
C#C[C@H](C)OC(=O)COCC1CC1	308252324	573086236	/nfs/dbraw/zinc/08/62/36/573086236.db2.gz	IHIFMZNVSQHBFQ-QMMMGPOBSA-N	0	0	182.219	0.978	10	30		ACEERN
CC1=CC(=O)CCCN1	104620739	573086272	/nfs/dbraw/zinc/08/62/72/573086272.db2.gz	FXDCWUFPJPCSCY-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
C#CC(=O)N1CC[C@@H](CCOC)C1	308253322	573086299	/nfs/dbraw/zinc/08/62/99/573086299.db2.gz	HBXLEPBDFAITTM-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
CC[C@H](O)CNN=Cc1cscn1	308497582	573086332	/nfs/dbraw/zinc/08/63/32/573086332.db2.gz	UVIJIGKRHADXCC-QMMMGPOBSA-N	0	0	199.279	0.838	10	30		ACEERN
C#CCN[C@H](C)c1nc(CC)no1	308252592	573086357	/nfs/dbraw/zinc/08/63/57/573086357.db2.gz	GOFVWKRRCNZKLM-SSDOTTSWSA-N	0	0	179.223	0.916	10	30		ACEERN
C#C[C@@H](O)/C(C)=C\OCC	238271361	573086748	/nfs/dbraw/zinc/08/67/48/573086748.db2.gz	MLTAHUCDMMYQFX-NFXKFNAJSA-N	0	0	140.182	0.921	10	30		ACEERN
CN(CCOCCO)C(C)(C)C#N	308497037	573086871	/nfs/dbraw/zinc/08/68/71/573086871.db2.gz	ULHNXISGPJBPGU-UHFFFAOYSA-N	0	0	186.255	0.229	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CC[C@@H]2C[C@@H]21	308496535	573086967	/nfs/dbraw/zinc/08/69/67/573086967.db2.gz	SZMUDZXBAXBARV-WCABBAIRSA-N	0	0	193.246	0.551	10	30		ACEERN
C#CCN(CC#CC)C(=O)N(C)C	308252573	573086974	/nfs/dbraw/zinc/08/69/74/573086974.db2.gz	GMGNISOOYICLHT-UHFFFAOYSA-N	0	0	178.235	0.627	10	30		ACEERN
CC[C@H](C#CCO)CO	238271750	573087137	/nfs/dbraw/zinc/08/71/37/573087137.db2.gz	USWAJHNJDFZZAI-SSDOTTSWSA-N	0	0	128.171	0.001	10	30		ACEERN
CCCCN/C(C#N)=N\O	104624233	573087164	/nfs/dbraw/zinc/08/71/64/573087164.db2.gz	PASZCGJPTKMWJD-UHFFFAOYSA-N	0	0	141.174	0.687	10	30		ACEERN
N#CCC[C@@H]1CCC(=O)N1	104626960	573087323	/nfs/dbraw/zinc/08/73/23/573087323.db2.gz	FBMWQWMAKZGEAE-ZCFIWIBFSA-N	0	0	138.170	0.569	10	30		ACEERN
c1cc(C[C@H]2CO2)c[nH]1	104627229	573087327	/nfs/dbraw/zinc/08/73/27/573087327.db2.gz	RRDLQDLLSWVFIC-ZETCQYMHSA-N	0	0	123.155	0.956	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CCCOC	308252564	573087328	/nfs/dbraw/zinc/08/73/28/573087328.db2.gz	GLRSBEMPTGPJDH-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
CC1=CCC1=O	114583347	573087336	/nfs/dbraw/zinc/08/73/36/573087336.db2.gz	GMBGQPLVYWWLSG-UHFFFAOYSA-N	0	0	82.102	0.906	10	30		ACEERN
C=C[C@@H]1NC(=S)N[C@H]1C	104625043	573087391	/nfs/dbraw/zinc/08/73/91/573087391.db2.gz	GQCZIWKKGCIOFP-WHFBIAKZSA-N	0	0	142.227	0.407	10	30		ACEERN
CC(C)(C#N)NCCC#N	104627375	573087406	/nfs/dbraw/zinc/08/74/06/573087406.db2.gz	JATNRWMZAMKEBX-UHFFFAOYSA-N	0	0	137.186	0.792	10	30		ACEERN
CC[C@@H](O)CNN=Cc1cscn1	308497581	573087415	/nfs/dbraw/zinc/08/74/15/573087415.db2.gz	UVIJIGKRHADXCC-MRVPVSSYSA-N	0	0	199.279	0.838	10	30		ACEERN
CCC(=O)O[C@@H](C#N)[C@H]1CCOC1	308252676	573087473	/nfs/dbraw/zinc/08/74/73/573087473.db2.gz	CBIVOHYAMFQIMY-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
CNC(=NN=O)SC	104624175	573087540	/nfs/dbraw/zinc/08/75/40/573087540.db2.gz	IAOKMYZFSWQKAS-UHFFFAOYSA-N	0	0	133.176	0.606	10	30		ACEERN
C#CCONCCc1ccccn1	308497882	573087593	/nfs/dbraw/zinc/08/75/93/573087593.db2.gz	UYWTWBAIWMFMEG-UHFFFAOYSA-N	0	0	176.219	0.779	10	30		ACEERN
C#CCCCNC=O	104624932	573087656	/nfs/dbraw/zinc/08/76/56/573087656.db2.gz	MRPXTGJHCJXDPE-UHFFFAOYSA-N	0	0	111.144	0.146	10	30		ACEERN
N#CCc1[nH]cnc1F	104625362	573087738	/nfs/dbraw/zinc/08/77/38/573087738.db2.gz	MLYPVUDLIKOATE-UHFFFAOYSA-N	0	0	125.106	0.615	10	30		ACEERN
C#CCOC(=O)NC=C	104624187	573087770	/nfs/dbraw/zinc/08/77/70/573087770.db2.gz	YXOOUSKJDNSPKR-UHFFFAOYSA-N	0	0	125.127	0.489	10	30		ACEERN
CC(C)(/C=N/O)NCN=O	104624238	573087868	/nfs/dbraw/zinc/08/78/68/573087868.db2.gz	HZYPEWBWEGVLHW-XVNBXDOJSA-N	0	0	145.162	0.539	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1CC[C@@H](C)O1	88141300	573087840	/nfs/dbraw/zinc/08/78/40/573087840.db2.gz	BWAXPKPBEZNMFB-YIZRAAEISA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H](C#N)OC(=O)CCC[C@@H](C)O	308258888	573088465	/nfs/dbraw/zinc/08/84/65/573088465.db2.gz	MKRNNWNOUJPKQM-SFYZADRCSA-N	0	0	185.223	0.993	10	30		ACEERN
C[C@@]1(CC#N)NCCS1	104625170	573088497	/nfs/dbraw/zinc/08/84/97/573088497.db2.gz	ZNRSUCYZTRVULR-ZCFIWIBFSA-N	0	0	142.227	0.953	10	30		ACEERN
N#CCC[C@H]1CCC(=O)N1	104626963	573088572	/nfs/dbraw/zinc/08/85/72/573088572.db2.gz	FBMWQWMAKZGEAE-LURJTMIESA-N	0	0	138.170	0.569	10	30		ACEERN
CNC=C(CN1CCOCC1)C(C)=O	308260023	573088627	/nfs/dbraw/zinc/08/86/27/573088627.db2.gz	ICHFQQYSRVNQLK-JXMROGBWSA-N	0	0	198.266	0.011	10	30		ACEERN
Cn1ccc(/C=N/NC(N)=S)c1	85604826	573088658	/nfs/dbraw/zinc/08/86/58/573088658.db2.gz	XAKULMWNDQCVJH-RUDMXATFSA-N	0	0	182.252	0.192	10	30		ACEERN
C=CNC(=O)OCCC#N	104627455	573088678	/nfs/dbraw/zinc/08/86/78/573088678.db2.gz	QOUPQCRLSDZHFF-UHFFFAOYSA-N	0	0	140.142	0.770	10	30		ACEERN
c1cc(C[C@@H]2CO2)c[nH]1	104627226	573088703	/nfs/dbraw/zinc/08/87/03/573088703.db2.gz	RRDLQDLLSWVFIC-SSDOTTSWSA-N	0	0	123.155	0.956	10	30		ACEERN
COC(=O)[C@@H](F)CN(C)CCC#N	308259361	573088732	/nfs/dbraw/zinc/08/87/32/573088732.db2.gz	LPXKIHPYIFSZQM-ZETCQYMHSA-N	0	0	188.202	0.343	10	30		ACEERN
CC[C@H](OC)[C@@H](C)[C@H]1O[C@@H]1CO	217813879	573088843	/nfs/dbraw/zinc/08/88/43/573088843.db2.gz	BMIXQWDFDFYZPU-BZNPZCIMSA-N	0	0	174.240	0.807	10	30		ACEERN
C/C=C(/C)C(=O)N[C@@H](C#N)COC	308259382	573088872	/nfs/dbraw/zinc/08/88/72/573088872.db2.gz	LRDYIRXNOOBMNS-NZGHECTNSA-N	0	0	182.223	0.607	10	30		ACEERN
CC[C@H](C)[C@@H]1C(=O)O[C@@H]1C=O	238275373	573088887	/nfs/dbraw/zinc/08/88/87/573088887.db2.gz	RAYKYUXFVATUHE-XVMARJQXSA-N	0	0	156.181	0.773	10	30		ACEERN
N#Cc1cc(-c2ncc[nH]2)no1	259325786	573088921	/nfs/dbraw/zinc/08/89/21/573088921.db2.gz	BKSMHURNHZAPOZ-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
CC(C)CN(CCC#N)[C@@H](C)C(N)=O	49800829	573088931	/nfs/dbraw/zinc/08/89/31/573088931.db2.gz	JLTXKVHIXDVRMO-VIFPVBQESA-N	0	0	197.282	0.732	10	30		ACEERN
C#C[C@H](COC)NC(=O)NCC=C	308260398	573089067	/nfs/dbraw/zinc/08/90/67/573089067.db2.gz	MDHAIBGKMMGQGJ-MRVPVSSYSA-N	0	0	182.223	0.120	10	30		ACEERN
Cn1ccc(/C=N/O)c1	85604808	573089098	/nfs/dbraw/zinc/08/90/98/573089098.db2.gz	OAUPGHZUNCZEKG-QPJJXVBHSA-N	0	0	124.143	0.833	10	30		ACEERN
OCC/N=C/c1ccc[nH]1	104624828	573089110	/nfs/dbraw/zinc/08/91/10/573089110.db2.gz	KTOPMYCBVGQQDY-SOFGYWHQSA-N	0	0	138.170	0.426	10	30		ACEERN
N#Cc1nccn1-c1cc[nH]n1	259324735	573089135	/nfs/dbraw/zinc/08/91/35/573089135.db2.gz	DEMFQKDVWXYEFA-UHFFFAOYSA-N	0	0	159.152	0.467	10	30		ACEERN
CC(=NO)c1cc(N)cc(C(N)=O)c1	308260016	573089141	/nfs/dbraw/zinc/08/91/41/573089141.db2.gz	IBVAWMCKDYDKLO-UHFFFAOYSA-N	0	0	193.206	0.566	10	30		ACEERN
CCN(CC)OC(=O)NC	104626626	573089308	/nfs/dbraw/zinc/08/93/08/573089308.db2.gz	SGVOHPUMJHQJAU-UHFFFAOYSA-N	0	0	146.190	0.599	10	30		ACEERN
C=CCCc1nnc(C(=O)OC)o1	308259359	573089366	/nfs/dbraw/zinc/08/93/66/573089366.db2.gz	LPWMLMRMYVFHFU-UHFFFAOYSA-N	0	0	182.179	0.975	10	30		ACEERN
CC[C@@]1(C=O)O[C@@H]1C(C)=O	238275378	573089502	/nfs/dbraw/zinc/08/95/02/573089502.db2.gz	HQSBJPSKMKUTIT-RQJHMYQMSA-N	0	0	142.154	0.322	10	30		ACEERN
CCS/C(=N\O)C(=O)NC	238273562	573089513	/nfs/dbraw/zinc/08/95/13/573089513.db2.gz	WXQGPVKZHRHDHI-ALCCZGGFSA-N	0	0	162.214	0.273	10	30		ACEERN
CCn1cccc1/C=N/NC(N)=S	85610141	573089542	/nfs/dbraw/zinc/08/95/42/573089542.db2.gz	PPXAINLXSLRVSI-UXBLZVDNSA-N	0	0	196.279	0.675	10	30		ACEERN
CC[C@H]1N=C(NC#N)O[C@H]1C	238273444	573089612	/nfs/dbraw/zinc/08/96/12/573089612.db2.gz	HVEMXVRPEHYYER-NTSWFWBYSA-N	0	0	153.185	0.610	10	30		ACEERN
C#C[C@@H](C)N(C)C[C@@H](O)C(F)(F)F	308259731	573089645	/nfs/dbraw/zinc/08/96/45/573089645.db2.gz	MVAUYDCLINVQCH-RNFRBKRXSA-N	0	0	195.184	0.863	10	30		ACEERN
C#C[C@@H](COC)NC(=O)NCC=C	308260401	573089674	/nfs/dbraw/zinc/08/96/74/573089674.db2.gz	MDHAIBGKMMGQGJ-QMMMGPOBSA-N	0	0	182.223	0.120	10	30		ACEERN
CC(C)CN(CCC#N)[C@H](C)C(N)=O	49800830	573089873	/nfs/dbraw/zinc/08/98/73/573089873.db2.gz	JLTXKVHIXDVRMO-SECBINFHSA-N	0	0	197.282	0.732	10	30		ACEERN
C#C[C@H](C)N(C)C[C@@H](O)C(F)(F)F	308259728	573089878	/nfs/dbraw/zinc/08/98/78/573089878.db2.gz	MVAUYDCLINVQCH-NKWVEPMBSA-N	0	0	195.184	0.863	10	30		ACEERN
C#C[C@H](COC)NCc1c[nH]cn1	308219368	573089916	/nfs/dbraw/zinc/08/99/16/573089916.db2.gz	BRWIGPQNEHWUJI-MRVPVSSYSA-N	0	0	179.223	0.148	10	30		ACEERN
C=C(C)C(=O)NCCC#N	104627372	573090115	/nfs/dbraw/zinc/09/01/15/573090115.db2.gz	HEOJXQORMIVKQQ-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
CCOC(=O)NC[C@@H]1CO1	104625442	573090241	/nfs/dbraw/zinc/09/02/41/573090241.db2.gz	AYBUVZZNQPZMCD-RXMQYKEDSA-N	0	0	145.158	0.131	10	30		ACEERN
CC[C@@]1(C=O)CCCNC1=O	238275301	573090309	/nfs/dbraw/zinc/09/03/09/573090309.db2.gz	JXHOUCXDEGITPW-QMMMGPOBSA-N	0	0	155.197	0.492	10	30		ACEERN
N#CCc1cnn([C@@H]2CCOC2)c1	257943346	573090352	/nfs/dbraw/zinc/09/03/52/573090352.db2.gz	VHKSCTSWAHDNRC-SECBINFHSA-N	0	0	177.207	0.911	10	30		ACEERN
CC[C@@]1(C=O)O[C@H]1C(C)=O	238275406	573090373	/nfs/dbraw/zinc/09/03/73/573090373.db2.gz	HQSBJPSKMKUTIT-BQBZGAKWSA-N	0	0	142.154	0.322	10	30		ACEERN
C=N[C@@H](C(=O)NC)C(C)C	104624353	573090443	/nfs/dbraw/zinc/09/04/43/573090443.db2.gz	PHKFCNRNNYOJBH-ZCFIWIBFSA-N	0	0	142.202	0.458	10	30		ACEERN
N#CCc1cnn([C@H]2CCOC2)c1	257943349	573090531	/nfs/dbraw/zinc/09/05/31/573090531.db2.gz	VHKSCTSWAHDNRC-VIFPVBQESA-N	0	0	177.207	0.911	10	30		ACEERN
N#C[C@@H](N)CSc1ccncn1	82535938	573090595	/nfs/dbraw/zinc/09/05/95/573090595.db2.gz	ONKLWOBFXMLBOK-ZCFIWIBFSA-N	0	0	180.236	0.420	10	30		ACEERN
CN(CCC#N)CN1CCSC1=O	308260439	573090744	/nfs/dbraw/zinc/09/07/44/573090744.db2.gz	MDRCZTAQVOMPBN-UHFFFAOYSA-N	0	0	199.279	0.958	10	30		ACEERN
CCOC#CC[C@H](C)O	238273323	573090810	/nfs/dbraw/zinc/09/08/10/573090810.db2.gz	FQTDWAGCFOSPPY-ZETCQYMHSA-N	0	0	128.171	0.755	10	30		ACEERN
C=C[C@H]1NCCC1=O	104626129	573090814	/nfs/dbraw/zinc/09/08/14/573090814.db2.gz	XPBDLXMCPVKUGR-RXMQYKEDSA-N	0	0	111.144	0.103	10	30		ACEERN
C/N=C(/NC)c1ccco1	104624369	573090866	/nfs/dbraw/zinc/09/08/66/573090866.db2.gz	CSXPDGNCEPKWLH-UHFFFAOYSA-N	0	0	138.170	0.875	10	30		ACEERN
COC(CN[C@@H]1CCC[C@H]1C#N)OC	82534802	573091522	/nfs/dbraw/zinc/09/15/22/573091522.db2.gz	PGWPZRUMLGFPTN-DTWKUNHWSA-N	0	0	198.266	0.887	10	30		ACEERN
N#Cc1cnccc1N1CCCN1	307023539	573091552	/nfs/dbraw/zinc/09/15/52/573091552.db2.gz	XZBPPWYYJVLJGE-UHFFFAOYSA-N	0	0	174.207	0.668	10	30		ACEERN
C[C@](N)(C#N)CSc1ccncn1	82535970	573091566	/nfs/dbraw/zinc/09/15/66/573091566.db2.gz	DHIKTJVJXBGCMZ-QMMMGPOBSA-N	0	0	194.263	0.810	10	30		ACEERN
c1cc(SC[C@@H]2CO2)ncn1	82535527	573091636	/nfs/dbraw/zinc/09/16/36/573091636.db2.gz	CJFFQWWTSGTRSP-LURJTMIESA-N	0	0	168.221	0.968	10	30		ACEERN
N#Cc1ccc(N2CCC(=O)C2)nc1	259769437	573091652	/nfs/dbraw/zinc/09/16/52/573091652.db2.gz	VNONPZSNMJFPRG-UHFFFAOYSA-N	0	0	187.202	0.732	10	30		ACEERN
N#Cc1cncnc1N1C[C@H]2C[C@H]2C1	307020975	573091737	/nfs/dbraw/zinc/09/17/37/573091737.db2.gz	FWUKNBLOROANHP-OCAPTIKFSA-N	0	0	186.218	0.804	10	30		ACEERN
CC(C)(C)NC(=O)C[C@@H](N)C#N	85626956	573091816	/nfs/dbraw/zinc/09/18/16/573091816.db2.gz	JJZKDOQLMBJYJG-ZCFIWIBFSA-N	0	0	169.228	0.142	10	30		ACEERN
C=C[C@]1(CC)OC[C@H](CO)O1	238275123	573091938	/nfs/dbraw/zinc/09/19/38/573091938.db2.gz	CREPVWGIZCMQNG-YUMQZZPRSA-N	0	0	158.197	0.686	10	30		ACEERN
N#C[C@H](N)CSc1ccncn1	82535940	573091954	/nfs/dbraw/zinc/09/19/54/573091954.db2.gz	ONKLWOBFXMLBOK-LURJTMIESA-N	0	0	180.236	0.420	10	30		ACEERN
C=CCCC[N@@H+](C)CC(=O)[N-]OC	308500367	573091973	/nfs/dbraw/zinc/09/19/73/573091973.db2.gz	WLJXPNJREBTYCF-UHFFFAOYSA-N	0	0	186.255	0.562	10	30		ACEERN
CCCNC(=O)C[C@@H](C#N)NCCC	85625637	573092005	/nfs/dbraw/zinc/09/20/05/573092005.db2.gz	WOJPVKXXEXWBFF-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
N#C[C@H]1COC[C@@H](c2nccs2)N1	259600879	573092009	/nfs/dbraw/zinc/09/20/09/573092009.db2.gz	GECHCVRZRMWYBN-BQBZGAKWSA-N	0	0	195.247	0.696	10	30		ACEERN
C#CCONCC(=C)C(=O)OCC	308500412	573092040	/nfs/dbraw/zinc/09/20/40/573092040.db2.gz	WNUNAAUPJFWWCE-UHFFFAOYSA-N	0	0	183.207	0.260	10	30		ACEERN
C#CCC[C@H](C)C(N)=O	224832302	573092047	/nfs/dbraw/zinc/09/20/47/573092047.db2.gz	LQCYSYYMGLIQRG-LURJTMIESA-N	0	0	125.171	0.521	10	30		ACEERN
Cc1nc2c(C=NO)c[nH]c2c(=O)[nH]1	308259419	573092103	/nfs/dbraw/zinc/09/21/03/573092103.db2.gz	YUTZIWSRWMTSQZ-UHFFFAOYSA-N	0	0	192.178	0.780	10	30		ACEERN
C#CCC[C@H](O)C#COCC	238273456	573092142	/nfs/dbraw/zinc/09/21/42/573092142.db2.gz	WQSGWXUQQDFXEB-VIFPVBQESA-N	0	0	152.193	0.758	10	30		ACEERN
C[C@H](Sc1ccncn1)/C(N)=N/O	82535477	573092181	/nfs/dbraw/zinc/09/21/81/573092181.db2.gz	JMTYGYJEQXYPHR-YFKPBYRVSA-N	0	0	198.251	0.704	10	30		ACEERN
N#C[C@H]1COC[C@H](c2nccs2)N1	259600885	573092234	/nfs/dbraw/zinc/09/22/34/573092234.db2.gz	GECHCVRZRMWYBN-NKWVEPMBSA-N	0	0	195.247	0.696	10	30		ACEERN
CS(=O)(=O)OCC[C@H]1CCOC1	114564640	573092293	/nfs/dbraw/zinc/09/22/93/573092293.db2.gz	DMGLOLWYSNIZQN-SSDOTTSWSA-N	0	0	194.252	0.389	10	30		ACEERN
C[C@@H](O)CCCC(=O)O[C@H](C)C#N	308258885	573092330	/nfs/dbraw/zinc/09/23/30/573092330.db2.gz	MKRNNWNOUJPKQM-HTQZYQBOSA-N	0	0	185.223	0.993	10	30		ACEERN
C=C[C@]1(CC)OC[C@@H](CO)O1	238275114	573092344	/nfs/dbraw/zinc/09/23/44/573092344.db2.gz	CREPVWGIZCMQNG-SFYZADRCSA-N	0	0	158.197	0.686	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)N(C)CC(C)(C)C	128638644	573092356	/nfs/dbraw/zinc/09/23/56/573092356.db2.gz	MNDMEFTYQUNWBZ-VIFPVBQESA-N	0	0	196.294	0.842	10	30		ACEERN
C#CC[C@@H]1O[C@@](C)(CC)O[C@@H]1CO	238273564	573092357	/nfs/dbraw/zinc/09/23/57/573092357.db2.gz	JXQPIGXGLBJZGO-IVZWLZJFSA-N	0	0	184.235	0.912	10	30		ACEERN
N#C[C@H](N)CC(=O)N1CCCCC1	85628639	573092428	/nfs/dbraw/zinc/09/24/28/573092428.db2.gz	JDQMQYXRNPRJJZ-MRVPVSSYSA-N	0	0	181.239	0.240	10	30		ACEERN
COC[C@H](C#N)N(C)C[C@@H](C)C#N	308500328	573092473	/nfs/dbraw/zinc/09/24/73/573092473.db2.gz	WJFMWNURLOOXTR-IUCAKERBSA-N	0	0	181.239	0.616	10	30		ACEERN
C/C=C(/C)C(=O)N[C@H](C#N)COC	308259383	573092802	/nfs/dbraw/zinc/09/28/02/573092802.db2.gz	LRDYIRXNOOBMNS-RBMBQVQZSA-N	0	0	182.223	0.607	10	30		ACEERN
C=C[C@H](C)C[N@@H+](C)CC(=O)[N-]OC	308500350	573092896	/nfs/dbraw/zinc/09/28/96/573092896.db2.gz	WKHZWRNTNKGWSC-QMMMGPOBSA-N	0	0	186.255	0.418	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N[C@H]1CC1(C)C	128643458	573092868	/nfs/dbraw/zinc/09/28/68/573092868.db2.gz	LUEPHGQQEHBDPW-YUMQZZPRSA-N	0	0	182.267	0.805	10	30		ACEERN
C[C@H]1CC[C@@]1(C#N)S(C)(=O)=O	85629933	573092943	/nfs/dbraw/zinc/09/29/43/573092943.db2.gz	ATGNDWHCXFDRQF-BQBZGAKWSA-N	0	0	173.237	0.723	10	30		ACEERN
CCCCNC(=N)C#N	104629021	573092976	/nfs/dbraw/zinc/09/29/76/573092976.db2.gz	FRUWJQBOOVDAKF-UHFFFAOYSA-N	0	0	125.175	0.877	10	30		ACEERN
CCCOCCOCC=O	82528743	573092985	/nfs/dbraw/zinc/09/29/85/573092985.db2.gz	XESLJDNPSGQSLH-UHFFFAOYSA-N	0	0	146.186	0.629	10	30		ACEERN
C=C1OCC[NH2+]C1(C)C	104628729	573093002	/nfs/dbraw/zinc/09/30/02/573093002.db2.gz	RAYKCAUVQODXHG-UHFFFAOYSA-N	0	0	127.187	0.899	10	30		ACEERN
C[C@H](O)CCCC(=O)O[C@@H](C)C#N	308258890	573093044	/nfs/dbraw/zinc/09/30/44/573093044.db2.gz	MKRNNWNOUJPKQM-YUMQZZPRSA-N	0	0	185.223	0.993	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N(C)CC(C)(C)C	128638459	573093065	/nfs/dbraw/zinc/09/30/65/573093065.db2.gz	MNDMEFTYQUNWBZ-SECBINFHSA-N	0	0	196.294	0.842	10	30		ACEERN
C[C@@](N)(C#N)CSc1ccncn1	82535971	573093127	/nfs/dbraw/zinc/09/31/27/573093127.db2.gz	DHIKTJVJXBGCMZ-MRVPVSSYSA-N	0	0	194.263	0.810	10	30		ACEERN
CN[C@@H](C#N)CC(=O)N1CCCCC1	85628645	573093167	/nfs/dbraw/zinc/09/31/67/573093167.db2.gz	HWTRGVHVBDLOPB-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C#CCS[C@@H]1NC=CO1	104628757	573093183	/nfs/dbraw/zinc/09/31/83/573093183.db2.gz	BWVBHCQXPJFQNV-ZCFIWIBFSA-N	0	0	141.195	0.727	10	30		ACEERN
COC[C@H](C#N)N(C)C[C@H](C)C#N	308500326	573093186	/nfs/dbraw/zinc/09/31/86/573093186.db2.gz	WJFMWNURLOOXTR-BDAKNGLRSA-N	0	0	181.239	0.616	10	30		ACEERN
CCC[C@@H]1CC(=CO)C(=O)O1	238275450	573093217	/nfs/dbraw/zinc/09/32/17/573093217.db2.gz	MROMRWSETZTXTD-RNFRBKRXSA-N	0	0	156.181	0.917	10	30		ACEERN
C[C@@H](Sc1ccncn1)/C(N)=N/O	82535480	573093220	/nfs/dbraw/zinc/09/32/20/573093220.db2.gz	JMTYGYJEQXYPHR-RXMQYKEDSA-N	0	0	198.251	0.704	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)N[C@@H]1CC1(C)C	128643206	573093273	/nfs/dbraw/zinc/09/32/73/573093273.db2.gz	LUEPHGQQEHBDPW-HTQZYQBOSA-N	0	0	182.267	0.805	10	30		ACEERN
C=CC1(C=C)CNC(=O)O1	104630009	573093283	/nfs/dbraw/zinc/09/32/83/573093283.db2.gz	YBCUCWXQEKNJEH-UHFFFAOYSA-N	0	0	139.154	0.837	10	30		ACEERN
CCCN[C@H](C#N)CC(=O)NC	85624357	573093425	/nfs/dbraw/zinc/09/34/25/573093425.db2.gz	NDKVHQWLSGUGJZ-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
C[C@@]1(C#N)CCCNC1=O	104631961	573093335	/nfs/dbraw/zinc/09/33/35/573093335.db2.gz	HFGLYPZJPDGTDF-ZETCQYMHSA-N	0	0	138.170	0.426	10	30		ACEERN
O=CCSc1ccncn1	82535790	573093359	/nfs/dbraw/zinc/09/33/59/573093359.db2.gz	XPDKAFUDCRLYEK-UHFFFAOYSA-N	0	0	154.194	0.768	10	30		ACEERN
O=C1C=CN[C@H]2CCC[C@@H]12	104628941	573093373	/nfs/dbraw/zinc/09/33/73/573093373.db2.gz	UMTXRUIIRSARNT-RQJHMYQMSA-N	0	0	137.182	0.841	10	30		ACEERN
COC[C@@H](C#N)N(C)C[C@H](C)C#N	308500329	573093406	/nfs/dbraw/zinc/09/34/06/573093406.db2.gz	WJFMWNURLOOXTR-RKDXNWHRSA-N	0	0	181.239	0.616	10	30		ACEERN
C=C[C@H]1CCN/C(=N/O)C1	104628035	573093415	/nfs/dbraw/zinc/09/34/15/573093415.db2.gz	XEVPDKQJHRCOGC-LURJTMIESA-N	0	0	140.186	0.960	10	30		ACEERN
N#C[C@H](CC(N)=O)Nc1ccccc1	85623347	573093453	/nfs/dbraw/zinc/09/34/53/573093453.db2.gz	VYKLLMXVXYAWKM-VIFPVBQESA-N	0	0	189.218	0.866	10	30		ACEERN
Cc1c[nH]c(=O)c(C)c1O	104628952	573093479	/nfs/dbraw/zinc/09/34/79/573093479.db2.gz	MUVUFFVRTAVVRL-RXMQYKEDSA-N	0	0	139.154	0.225	10	30		ACEERN
C[C@H](C#N)NS(=O)(=O)C(C)(C)C	82527367	573093481	/nfs/dbraw/zinc/09/34/81/573093481.db2.gz	BYJADVWABASLOJ-ZCFIWIBFSA-N	0	0	190.268	0.616	10	30		ACEERN
C#C[C@@H](C)N(C)C[C@H](O)C(F)(F)F	308259733	573093498	/nfs/dbraw/zinc/09/34/98/573093498.db2.gz	MVAUYDCLINVQCH-RQJHMYQMSA-N	0	0	195.184	0.863	10	30		ACEERN
CCCCn1c(N)c(C#N)cnc1=O	238275751	573093563	/nfs/dbraw/zinc/09/35/63/573093563.db2.gz	SYVRBFVXOQKLEX-UHFFFAOYSA-N	0	0	192.222	0.497	10	30		ACEERN
O=C1C=CN[C@@H]2CCC[C@@H]12	104628931	573093879	/nfs/dbraw/zinc/09/38/79/573093879.db2.gz	UMTXRUIIRSARNT-RNFRBKRXSA-N	0	0	137.182	0.841	10	30		ACEERN
C[C@H]1CC[C@]1(C#N)S(C)(=O)=O	85629939	573093744	/nfs/dbraw/zinc/09/37/44/573093744.db2.gz	ATGNDWHCXFDRQF-NKWVEPMBSA-N	0	0	173.237	0.723	10	30		ACEERN
CCCC1=CC(=O)C(=O)C=CC1=O	238273096	573093757	/nfs/dbraw/zinc/09/37/57/573093757.db2.gz	KJQVFMXJHFOFFG-UHFFFAOYSA-N	0	0	178.187	0.990	10	30		ACEERN
C#CCNS(=O)(=O)C(C)(C)C	82527644	573094188	/nfs/dbraw/zinc/09/41/88/573094188.db2.gz	YIGWIICZZREHIS-UHFFFAOYSA-N	0	0	175.253	0.338	10	30		ACEERN
CN[C@@H](C#N)CCN1CC[C@@H](F)C1	689881388	573094275	/nfs/dbraw/zinc/09/42/75/573094275.db2.gz	CLKRFFLPADYBPE-RKDXNWHRSA-N	0	0	185.246	0.532	10	30		ACEERN
C#CCCC(=O)N[C@@H](C=C)COC	308255559	573095722	/nfs/dbraw/zinc/09/57/22/573095722.db2.gz	IWKKBECKTQWPJZ-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
COC(=O)N/C=C/C(C)=O	104628272	573094317	/nfs/dbraw/zinc/09/43/17/573094317.db2.gz	BDGSNHFGXDDODE-ONEGZZNKSA-N	0	0	143.142	0.445	10	30		ACEERN
CCCOCCOCC#N	82528680	573094345	/nfs/dbraw/zinc/09/43/45/573094345.db2.gz	RKCISOPOEFKCAD-UHFFFAOYSA-N	0	0	143.186	0.953	10	30		ACEERN
N#Cc1ccc2c(n1)OCO2	259778676	573094429	/nfs/dbraw/zinc/09/44/29/573094429.db2.gz	HINPCRZVJUBCJW-UHFFFAOYSA-N	0	0	148.121	0.682	10	30		ACEERN
C=C[C@](C)(CO)OCC	238276467	573094443	/nfs/dbraw/zinc/09/44/43/573094443.db2.gz	RMQQEDQKRVOVCO-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
N#C[C@@H]1COC[C@@H](c2nccs2)N1	259600895	573094482	/nfs/dbraw/zinc/09/44/82/573094482.db2.gz	GECHCVRZRMWYBN-RQJHMYQMSA-N	0	0	195.247	0.696	10	30		ACEERN
CC(C)(C)S(=O)(=O)NCC#N	82527364	573094521	/nfs/dbraw/zinc/09/45/21/573094521.db2.gz	NAOZDEBECXRFDJ-UHFFFAOYSA-N	0	0	176.241	0.228	10	30		ACEERN
[NH3+][C@@H](C=NOCc1ccccc1)CO	308254873	573094571	/nfs/dbraw/zinc/09/45/71/573094571.db2.gz	DJQLVBBLAXQSSY-JTQLQIEISA-N	0	0	194.234	0.509	10	30		ACEERN
N/C(CSc1ccncn1)=N\O	82535455	573094585	/nfs/dbraw/zinc/09/45/85/573094585.db2.gz	LLAXOZOJQYITCL-UHFFFAOYSA-N	0	0	184.224	0.315	10	30		ACEERN
CC1=C(C)[C@@H](C#N)NC1=O	104628610	573094691	/nfs/dbraw/zinc/09/46/91/573094691.db2.gz	MLCXGFQUXLRJTG-ZCFIWIBFSA-N	0	0	136.154	0.345	10	30		ACEERN
COC[C@@H](C#N)N(C)C[C@@H](C)C#N	308500327	573094727	/nfs/dbraw/zinc/09/47/27/573094727.db2.gz	WJFMWNURLOOXTR-DTWKUNHWSA-N	0	0	181.239	0.616	10	30		ACEERN
C=C[C@@H]1CCN/C(=N/O)C1	104628032	573094863	/nfs/dbraw/zinc/09/48/63/573094863.db2.gz	XEVPDKQJHRCOGC-ZCFIWIBFSA-N	0	0	140.186	0.960	10	30		ACEERN
CC[C@H]1O[C@@](C)(O)C=CC1=O	238277501	573094865	/nfs/dbraw/zinc/09/48/65/573094865.db2.gz	OLOQYGBRDFIRHI-HTQZYQBOSA-N	0	0	156.181	0.629	10	30		ACEERN
C=C[C@@H](C)C[N@@H+](C)CC(=O)[N-]OC	308500349	573094913	/nfs/dbraw/zinc/09/49/13/573094913.db2.gz	WKHZWRNTNKGWSC-MRVPVSSYSA-N	0	0	186.255	0.418	10	30		ACEERN
CN(C)[C@@H](C=O)c1cc[nH]c1	259327579	573095052	/nfs/dbraw/zinc/09/50/52/573095052.db2.gz	DTFQOLBXROXDOV-QMMMGPOBSA-N	0	0	152.197	0.816	10	30		ACEERN
C=CC(=O)CCCO	114628583	573095295	/nfs/dbraw/zinc/09/52/95/573095295.db2.gz	KRRNNCQZDIDZIT-UHFFFAOYSA-N	0	0	114.144	0.514	10	30		ACEERN
CN[C@H](C#N)CC(=O)NC(C)C	85626068	573095108	/nfs/dbraw/zinc/09/51/08/573095108.db2.gz	PZCAUINXMYNCGT-ZETCQYMHSA-N	0	0	169.228	0.013	10	30		ACEERN
C=CCCCCNN[C@H](C)C(N)=O	308256242	573095299	/nfs/dbraw/zinc/09/52/99/573095299.db2.gz	KRQWZDQKOAOYAW-MRVPVSSYSA-N	0	0	185.271	0.311	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N[C@@H]1CC1(C)C	128643649	573095134	/nfs/dbraw/zinc/09/51/34/573095134.db2.gz	LUEPHGQQEHBDPW-JGVFFNPUSA-N	0	0	182.267	0.805	10	30		ACEERN
CCNC(=N/O)/C(C)=N/O	104628267	573095140	/nfs/dbraw/zinc/09/51/40/573095140.db2.gz	NVIHFGHROUNGRK-QPJJXVBHSA-N	0	0	145.162	0.234	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cnsn1	308260657	573095143	/nfs/dbraw/zinc/09/51/43/573095143.db2.gz	NDRSWZGSSCLADO-YFKPBYRVSA-N	0	0	197.219	0.855	10	30		ACEERN
C=C[C@]1(C)C[C@@H]1C(=O)NC	104628178	573095170	/nfs/dbraw/zinc/09/51/70/573095170.db2.gz	GFYGIKFWKGNPAW-HTRCEHHLSA-N	0	0	139.198	0.945	10	30		ACEERN
C=CC/C=C(/CO)C(=O)OC	215525351	573095186	/nfs/dbraw/zinc/09/51/86/573095186.db2.gz	HFHPPDZRUXAGFL-ALCCZGGFSA-N	0	0	156.181	0.654	10	30		ACEERN
CC(C)(C)NC(=O)C[C@H](N)C#N	85626952	573095200	/nfs/dbraw/zinc/09/52/00/573095200.db2.gz	JJZKDOQLMBJYJG-LURJTMIESA-N	0	0	169.228	0.142	10	30		ACEERN
C[C@@H](C#N)NCC1CCOCC1	82544514	573095331	/nfs/dbraw/zinc/09/53/31/573095331.db2.gz	YIHQYWBDYYBSJN-QMMMGPOBSA-N	0	0	168.240	0.915	10	30		ACEERN
CCC/C(=N\O)NC	104631532	573095343	/nfs/dbraw/zinc/09/53/43/573095343.db2.gz	AHBPRXMWQSMZJA-UHFFFAOYSA-N	0	0	116.164	0.794	10	30		ACEERN
N#C[C@@H]1CCCNC(=O)C1	104630245	573095397	/nfs/dbraw/zinc/09/53/97/573095397.db2.gz	YSVBEGSJHOSZBG-ZCFIWIBFSA-N	0	0	138.170	0.426	10	30		ACEERN
C=CC[NH+](CC=C)CC(=O)[N-]OC	308502040	573095547	/nfs/dbraw/zinc/09/55/47/573095547.db2.gz	XKAGUMYLMVHPPD-UHFFFAOYSA-N	0	0	184.239	0.338	10	30		ACEERN
CC(C)C(=O)NCCS	104628237	573095607	/nfs/dbraw/zinc/09/56/07/573095607.db2.gz	WQBYRLVFJGEOIY-UHFFFAOYSA-N	0	0	147.243	0.688	10	30		ACEERN
C[C@@H]1CC[C@@]1(C#N)S(C)(=O)=O	85629931	573095798	/nfs/dbraw/zinc/09/57/98/573095798.db2.gz	ATGNDWHCXFDRQF-RQJHMYQMSA-N	0	0	173.237	0.723	10	30		ACEERN
N#CCNCC1CCOCC1	82544530	573095806	/nfs/dbraw/zinc/09/58/06/573095806.db2.gz	YMNKXRYMJPIDKK-UHFFFAOYSA-N	0	0	154.213	0.526	10	30		ACEERN
N#C[C@@H](CC(N)=O)Nc1ccccc1	85623348	573095810	/nfs/dbraw/zinc/09/58/10/573095810.db2.gz	VYKLLMXVXYAWKM-SECBINFHSA-N	0	0	189.218	0.866	10	30		ACEERN
CCO[C@](C#N)(CC)C(N)=O	238276707	573095856	/nfs/dbraw/zinc/09/58/56/573095856.db2.gz	OMGHTZZHZCDAGJ-ZETCQYMHSA-N	0	0	156.185	0.181	10	30		ACEERN
C=CCCOC(=O)Cc1nnco1	308255288	573095938	/nfs/dbraw/zinc/09/59/38/573095938.db2.gz	ISJJIJOUBPWPRX-UHFFFAOYSA-N	0	0	182.179	0.731	10	30		ACEERN
CC(C)N(CC#N)[C@H](C)CC(N)=O	308255982	573096096	/nfs/dbraw/zinc/09/60/96/573096096.db2.gz	KNJTUHNUCJEJEA-MRVPVSSYSA-N	0	0	183.255	0.484	10	30		ACEERN
CCOC(=O)C[C@H](C#N)NC	85628733	573096132	/nfs/dbraw/zinc/09/61/32/573096132.db2.gz	LZTFABBMQAQJFS-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
N#C[C@@H](N)CC(=O)N1CCCCC1	85628636	573096137	/nfs/dbraw/zinc/09/61/37/573096137.db2.gz	JDQMQYXRNPRJJZ-QMMMGPOBSA-N	0	0	181.239	0.240	10	30		ACEERN
CCN/C(C)=N/O	104631503	573096189	/nfs/dbraw/zinc/09/61/89/573096189.db2.gz	IIQOAUOKVGDNIG-UHFFFAOYSA-N	0	0	102.137	0.404	10	30		ACEERN
C#CCCC(=O)N[C@H](C=C)COC	308255558	573096318	/nfs/dbraw/zinc/09/63/18/573096318.db2.gz	IWKKBECKTQWPJZ-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
N#C[C@H]1CCCNC(=O)C1	104630244	573096326	/nfs/dbraw/zinc/09/63/26/573096326.db2.gz	YSVBEGSJHOSZBG-LURJTMIESA-N	0	0	138.170	0.426	10	30		ACEERN
O=C1C=CN[C@H]2CCC[C@H]12	104628943	573096345	/nfs/dbraw/zinc/09/63/45/573096345.db2.gz	UMTXRUIIRSARNT-BQBZGAKWSA-N	0	0	137.182	0.841	10	30		ACEERN
Cc1c[nH]c(=O)c(C)c1O	104628958	573096361	/nfs/dbraw/zinc/09/63/61/573096361.db2.gz	MUVUFFVRTAVVRL-YFKPBYRVSA-N	0	0	139.154	0.225	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)CCCCO	308255530	573096363	/nfs/dbraw/zinc/09/63/63/573096363.db2.gz	KJNPJGMPEFZLFU-QMMMGPOBSA-N	0	0	184.239	0.377	10	30		ACEERN
CC[C@H](C=O)COC(C)=O	238277019	573096366	/nfs/dbraw/zinc/09/63/66/573096366.db2.gz	ZXAUMFXOMOZUJN-SSDOTTSWSA-N	0	0	144.170	0.775	10	30		ACEERN
CC1=C(C)[C@H](C#N)NC1=O	104628611	573096500	/nfs/dbraw/zinc/09/65/00/573096500.db2.gz	MLCXGFQUXLRJTG-LURJTMIESA-N	0	0	136.154	0.345	10	30		ACEERN
N#C[C@@H]1COC[C@H](c2nccs2)N1	259600890	573096519	/nfs/dbraw/zinc/09/65/19/573096519.db2.gz	GECHCVRZRMWYBN-RNFRBKRXSA-N	0	0	195.247	0.696	10	30		ACEERN
C=CC/C=C(\CO)C(=O)OC	215525400	573096591	/nfs/dbraw/zinc/09/65/91/573096591.db2.gz	HFHPPDZRUXAGFL-FNORWQNLSA-N	0	0	156.181	0.654	10	30		ACEERN
CC/C(=N\O)NC	104629803	573096608	/nfs/dbraw/zinc/09/66/08/573096608.db2.gz	HESVKWCQJMDCBE-UHFFFAOYSA-N	0	0	102.137	0.404	10	30		ACEERN
C=C(OCC)[C@H]1NCCN1C	238275980	573096929	/nfs/dbraw/zinc/09/69/29/573096929.db2.gz	QXBJBNLDFLQPJO-QMMMGPOBSA-N	0	0	156.229	0.398	10	30		ACEERN
C#C[C@](C)(OCC)[C@H](C)O	238276122	573097019	/nfs/dbraw/zinc/09/70/19/573097019.db2.gz	XIQJEQYHYRVBBQ-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
CCN1C(=O)OCC[C@@H]1C#N	259327833	573097050	/nfs/dbraw/zinc/09/70/50/573097050.db2.gz	NEZYXUDACGOODS-ZCFIWIBFSA-N	0	0	154.169	0.741	10	30		ACEERN
NC(=O)C[C@@H]1CC[C@@H]2O[C@H]12	104633546	573097098	/nfs/dbraw/zinc/09/70/98/573097098.db2.gz	RTDIMUDEPTXDKO-KZLJYQGOSA-N	0	0	141.170	0.039	10	30		ACEERN
CN(CC=O)C(=O)C1CCC1	714626925	573097117	/nfs/dbraw/zinc/09/71/17/573097117.db2.gz	FZVCONGPAJROSI-UHFFFAOYSA-N	0	0	155.197	0.444	10	30		ACEERN
COC(=O)N=C(N)C(C)C	104635851	573097134	/nfs/dbraw/zinc/09/71/34/573097134.db2.gz	FFXNXKIFSKDCPC-UHFFFAOYSA-N	0	0	144.174	0.766	10	30		ACEERN
CSCCC(=O)N(C)CC=O	714627419	573097251	/nfs/dbraw/zinc/09/72/51/573097251.db2.gz	KEPODNKULBODOJ-UHFFFAOYSA-N	0	0	175.253	0.397	10	30		ACEERN
CC(C)N(CC#N)[C@@H](C)CC(N)=O	308255983	573097274	/nfs/dbraw/zinc/09/72/74/573097274.db2.gz	KNJTUHNUCJEJEA-QMMMGPOBSA-N	0	0	183.255	0.484	10	30		ACEERN
CC1(C)OC(=O)[C@H](CCC=O)O1	114611222	573097323	/nfs/dbraw/zinc/09/73/23/573097323.db2.gz	NPKLBDOZIMFOES-LURJTMIESA-N	0	0	172.180	0.644	10	30		ACEERN
CC[C@H]1O[C@@]1(CC)C(N)=O	104633534	573097413	/nfs/dbraw/zinc/09/74/13/573097413.db2.gz	NLFRAVHZUYDLMM-IYSWYEEDSA-N	0	0	143.186	0.429	10	30		ACEERN
C=CCNC(=O)CC[C@H](C)O	49804637	573097428	/nfs/dbraw/zinc/09/74/28/573097428.db2.gz	OOMPHLNEOTUZPC-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C(OC)[C@@H]1[NH2+][C@H](CC)CO1	238276208	573097547	/nfs/dbraw/zinc/09/75/47/573097547.db2.gz	IDRTWFZYMXUYQY-HTQZYQBOSA-N	0	0	157.213	0.871	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N[C@H](C)CC#N	128663782	573097567	/nfs/dbraw/zinc/09/75/67/573097567.db2.gz	BUWQQIXNPJJFJX-SFYZADRCSA-N	0	0	181.239	0.308	10	30		ACEERN
CCO[C@](C)(C#CC(C)(C)O)CO	238276434	573097620	/nfs/dbraw/zinc/09/76/20/573097620.db2.gz	RRKJKSNFCVAPIZ-SNVBAGLBSA-N	0	0	186.251	0.548	10	30		ACEERN
C#CCN(CC#C)Cc1c[nH]cn1	308255647	573097721	/nfs/dbraw/zinc/09/77/21/573097721.db2.gz	IZQCFAKMZRYSDO-UHFFFAOYSA-N	0	0	173.219	0.478	10	30		ACEERN
CN(C)[C@H](C=O)c1cc[nH]c1	259327575	573097754	/nfs/dbraw/zinc/09/77/54/573097754.db2.gz	DTFQOLBXROXDOV-MRVPVSSYSA-N	0	0	152.197	0.816	10	30		ACEERN
N#CCc1ccc([C@H](O)CO)cc1	257943743	573097823	/nfs/dbraw/zinc/09/78/23/573097823.db2.gz	DPSKDAJJSZSWLB-SNVBAGLBSA-N	0	0	177.203	0.778	10	30		ACEERN
CCNC(=O)NCCCC(C)=NO	311701751	573097830	/nfs/dbraw/zinc/09/78/30/573097830.db2.gz	SCOHWSIMLZFSFW-UHFFFAOYSA-N	0	0	187.243	0.936	10	30		ACEERN
CCCCC(N)(C#N)C#N	104635748	573097889	/nfs/dbraw/zinc/09/78/89/573097889.db2.gz	NETHZUXAZXVDBN-UHFFFAOYSA-N	0	0	137.186	0.921	10	30		ACEERN
CC[C@@H](CO)n1ccnc1C#N	238276955	573097964	/nfs/dbraw/zinc/09/79/64/573097964.db2.gz	NCJRTYXUBHXVKD-ZETCQYMHSA-N	0	0	165.196	0.698	10	30		ACEERN
C=CCN(CC=C)[C@@H](C)C(=O)NC	308255242	573097993	/nfs/dbraw/zinc/09/79/93/573097993.db2.gz	IOSFUVYBJDGLRG-VIFPVBQESA-N	0	0	182.267	0.795	10	30		ACEERN
CC[C@@H](O)[C@@H]1CC=CC1=O	238276392	573098066	/nfs/dbraw/zinc/09/80/66/573098066.db2.gz	FKXPTZYGVPRFKI-NKWVEPMBSA-N	0	0	140.182	0.903	10	30		ACEERN
C=CCOCC(=C)C(N)=O	104634596	573098169	/nfs/dbraw/zinc/09/81/69/573098169.db2.gz	KFOCNTJGTLDECF-UHFFFAOYSA-N	0	0	141.170	0.231	10	30		ACEERN
CO[C@@H]1CCCC[C@]1(C#N)OCCO	234765149	573098330	/nfs/dbraw/zinc/09/83/30/573098330.db2.gz	WDSXTQCVXAATKR-NXEZZACHSA-N	0	0	199.250	0.847	10	30		ACEERN
C=CC(=C)C[C@@H]([NH3+])C(=O)[O-]	104634309	573098338	/nfs/dbraw/zinc/09/83/38/573098338.db2.gz	XFEFRYSAEBXKAC-ZCFIWIBFSA-N	0	0	141.170	0.531	10	30		ACEERN
C=C[C@@]([NH3+])(Cc1[nH]cnc1F)C(=O)[O-]	238619218	573098361	/nfs/dbraw/zinc/09/83/61/573098361.db2.gz	QKXOMGOUTWZNFY-MRVPVSSYSA-N	0	0	199.185	0.059	10	30		ACEERN
C#CCC1=C(N)CCCC1=O	104634072	573098483	/nfs/dbraw/zinc/09/84/83/573098483.db2.gz	WDWRGPBVJCUGLE-UHFFFAOYSA-N	0	0	149.193	0.976	10	30		ACEERN
C#C[C@](C)(OCC)[C@@H](C)O	238276077	573098486	/nfs/dbraw/zinc/09/84/86/573098486.db2.gz	XIQJEQYHYRVBBQ-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CC(=O)N1CC[C@H](OCC=C)C1	308254648	573098531	/nfs/dbraw/zinc/09/85/31/573098531.db2.gz	IFIUXWFGLMUHDH-VIFPVBQESA-N	0	0	179.219	0.423	10	30		ACEERN
C#CC(=O)N1CC[C@@H](OCC=C)C1	308254647	573098608	/nfs/dbraw/zinc/09/86/08/573098608.db2.gz	IFIUXWFGLMUHDH-SECBINFHSA-N	0	0	179.219	0.423	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C[C@@H](C)OC	308255301	573098716	/nfs/dbraw/zinc/09/87/16/573098716.db2.gz	ITHVKRSFYVUJSI-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
Cc1nc(C)c2c(n1)CCN[C@@H]2C#N	259600914	573098733	/nfs/dbraw/zinc/09/87/33/573098733.db2.gz	FHMNGURZDRGKGC-SECBINFHSA-N	0	0	188.234	0.804	10	30		ACEERN
CC1(C)OC(=O)[C@@H](CC=O)O1	114608102	573098868	/nfs/dbraw/zinc/09/88/68/573098868.db2.gz	AXZMBXXTNXSOCI-RXMQYKEDSA-N	0	0	158.153	0.254	10	30		ACEERN
C#CCCCC(N)=O	104634652	573098938	/nfs/dbraw/zinc/09/89/38/573098938.db2.gz	DRXWSHCGSIJSID-UHFFFAOYSA-N	0	0	111.144	0.275	10	30		ACEERN
CC(C)c1cnc(C#N)c(N)[n+]1[O-]	114636990	573099002	/nfs/dbraw/zinc/09/90/02/573099002.db2.gz	MODVTJMQHTWJDF-UHFFFAOYSA-N	0	0	178.195	0.292	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)CCCCO	308255529	573099005	/nfs/dbraw/zinc/09/90/05/573099005.db2.gz	KJNPJGMPEFZLFU-MRVPVSSYSA-N	0	0	184.239	0.377	10	30		ACEERN
C=CC(F)(F)C(=O)C(=O)OCC	114595972	573099165	/nfs/dbraw/zinc/09/91/65/573099165.db2.gz	ZCRLKYAIEQHKKW-UHFFFAOYSA-N	0	0	178.134	0.940	10	30		ACEERN
C=C(C)CNN=Cc1cncn1C	308254967	573099213	/nfs/dbraw/zinc/09/92/13/573099213.db2.gz	INPKFPRHVWGAQN-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
N#CCCCC/C(N)=N\O	104633764	573099220	/nfs/dbraw/zinc/09/92/20/573099220.db2.gz	GWJIOHYIZZNSMJ-UHFFFAOYSA-N	0	0	141.174	0.817	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)N[C@@H](C)CC#N	128663122	573099250	/nfs/dbraw/zinc/09/92/50/573099250.db2.gz	BUWQQIXNPJJFJX-JGVFFNPUSA-N	0	0	181.239	0.308	10	30		ACEERN
O/N=C/Cl	114619068	573099302	/nfs/dbraw/zinc/09/93/02/573099302.db2.gz	TXBYOQDATFBPDS-HNQUOIGGSA-N	0	0	79.486	0.643	10	30		ACEERN
CN(C)/C=N/c1ncncc1C#N	114636238	573099558	/nfs/dbraw/zinc/09/95/58/573099558.db2.gz	FNTKODIYJVAQJQ-WUXMJOGZSA-N	0	0	175.195	0.570	10	30		ACEERN
CCn1cc2c(n1)[C@@H](C=O)C[C@H]2C=O	238277805	573099542	/nfs/dbraw/zinc/09/95/42/573099542.db2.gz	FUUIKCISRZQVMS-JGVFFNPUSA-N	0	0	192.218	0.872	10	30		ACEERN
C#CCNCc1cc(C(=O)[O-])co1	128663582	573099551	/nfs/dbraw/zinc/09/95/51/573099551.db2.gz	IMVRPRBXWUTTNY-UHFFFAOYSA-N	0	0	179.175	0.701	10	30		ACEERN
C=CCNCc1c(N)ncnc1OC	308501285	573099552	/nfs/dbraw/zinc/09/95/52/573099552.db2.gz	GRMCSGKQCQIUHO-UHFFFAOYSA-N	0	0	194.238	0.343	10	30		ACEERN
CCN1C(=O)OCC[C@H]1C#N	259327831	573099641	/nfs/dbraw/zinc/09/96/41/573099641.db2.gz	NEZYXUDACGOODS-LURJTMIESA-N	0	0	154.169	0.741	10	30		ACEERN
C=CCN(CC=C)[C@H](C)C(=O)NC	308255240	573099653	/nfs/dbraw/zinc/09/96/53/573099653.db2.gz	IOSFUVYBJDGLRG-SECBINFHSA-N	0	0	182.267	0.795	10	30		ACEERN
N#CCc1ccc([C@@H](O)CO)cc1	257943742	573100032	/nfs/dbraw/zinc/10/00/32/573100032.db2.gz	DPSKDAJJSZSWLB-JTQLQIEISA-N	0	0	177.203	0.778	10	30		ACEERN
CC[C@@H]1O[C@@]1(C#N)CN	104634734	573100038	/nfs/dbraw/zinc/10/00/38/573100038.db2.gz	QBEMGEVZMNTFCY-NTSWFWBYSA-N	0	0	126.159	0.016	10	30		ACEERN
CCOC(N)=C(C)C(C)=O	104635299	573100107	/nfs/dbraw/zinc/10/01/07/573100107.db2.gz	IGTGSLBWGVJANB-FNORWQNLSA-N	0	0	143.186	0.802	10	30		ACEERN
CCc1c(N)cnn1CCC#N	85634477	573100141	/nfs/dbraw/zinc/10/01/41/573100141.db2.gz	DEVXWQLWDPZYBF-UHFFFAOYSA-N	0	0	164.212	0.941	10	30		ACEERN
CN1CCC/C1=N\C(N)=O	104634768	573100148	/nfs/dbraw/zinc/10/01/48/573100148.db2.gz	BWDAAJACAIPHHK-VMPITWQZSA-N	0	0	141.174	0.189	10	30		ACEERN
CCO[C@H](C#N)[C@@H](C)CO	238278873	573100202	/nfs/dbraw/zinc/10/02/02/573100202.db2.gz	DMZFZXPPBDCKMB-NKWVEPMBSA-N	0	0	143.186	0.543	10	30		ACEERN
CC[C@H]1O[C@](C)(O)C=CC1=O	238278720	573100253	/nfs/dbraw/zinc/10/02/53/573100253.db2.gz	OLOQYGBRDFIRHI-SFYZADRCSA-N	0	0	156.181	0.629	10	30		ACEERN
CC[C@@H]1O[C@]1(CC)C(N)=O	104633531	573100255	/nfs/dbraw/zinc/10/02/55/573100255.db2.gz	NLFRAVHZUYDLMM-FSPLSTOPSA-N	0	0	143.186	0.429	10	30		ACEERN
CCOC(=O)c1nc(C#N)cnc1N	238278801	573100355	/nfs/dbraw/zinc/10/03/55/573100355.db2.gz	PJGYBPPBQTZNLW-UHFFFAOYSA-N	0	0	192.178	0.107	10	30		ACEERN
N#CC/C=C/C/C(N)=N/O	104635394	573100394	/nfs/dbraw/zinc/10/03/94/573100394.db2.gz	HJCGATGMRFJTMM-OWOJBTEDSA-N	0	0	139.158	0.593	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)N[C@H](C)CC#N	128663352	573100411	/nfs/dbraw/zinc/10/04/11/573100411.db2.gz	BUWQQIXNPJJFJX-HTQZYQBOSA-N	0	0	181.239	0.308	10	30		ACEERN
CC[C@@H](O)[C@H](C)/C=N/O	238278736	573101045	/nfs/dbraw/zinc/10/10/45/573101045.db2.gz	CHOBAXRQHKLNGX-MHIUSHJBSA-N	0	0	131.175	0.853	10	30		ACEERN
Cc1nc(C)c2c(n1)CCN[C@H]2C#N	259600948	573100899	/nfs/dbraw/zinc/10/08/99/573100899.db2.gz	FHMNGURZDRGKGC-VIFPVBQESA-N	0	0	188.234	0.804	10	30		ACEERN
CC[C@@H]1O[C@@]1(CC)C(N)=O	104633537	573100921	/nfs/dbraw/zinc/10/09/21/573100921.db2.gz	NLFRAVHZUYDLMM-CAHLUQPWSA-N	0	0	143.186	0.429	10	30		ACEERN
CCO[C@@]1(S)NCCS1	238278055	573100964	/nfs/dbraw/zinc/10/09/64/573100964.db2.gz	BFQMAGVTVXTBCF-RXMQYKEDSA-N	0	0	165.283	0.900	10	30		ACEERN
CCNC(N)=NC(=O)c1ccccc1	238279338	573101072	/nfs/dbraw/zinc/10/10/72/573101072.db2.gz	PHIQMFCVSWLCRN-UHFFFAOYSA-N	0	0	191.234	0.751	10	30		ACEERN
C=CCCOC(=O)[C@H]1CNC(=O)C1	308256447	573101089	/nfs/dbraw/zinc/10/10/89/573101089.db2.gz	JVEXQAXFURCFHJ-SSDOTTSWSA-N	0	0	183.207	0.242	10	30		ACEERN
N#Cc1nccn1CCC[C@@H]1CO1	308257692	573101098	/nfs/dbraw/zinc/10/10/98/573101098.db2.gz	KRDQSIFMIKHAOA-MRVPVSSYSA-N	0	0	177.207	0.934	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCNC(C)=O	308257283	573101217	/nfs/dbraw/zinc/10/12/17/573101217.db2.gz	LLACFPBCXHSZIK-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
CC[C@H]1O[C@]1(CC)C(N)=O	104633529	573101227	/nfs/dbraw/zinc/10/12/27/573101227.db2.gz	NLFRAVHZUYDLMM-VDTYLAMSSA-N	0	0	143.186	0.429	10	30		ACEERN
CCO[C@H](C#N)[C@H](C)CO	238278911	573101267	/nfs/dbraw/zinc/10/12/67/573101267.db2.gz	DMZFZXPPBDCKMB-RNFRBKRXSA-N	0	0	143.186	0.543	10	30		ACEERN
C#C[C@H](COC)NC(=O)NCCC	308502143	573101529	/nfs/dbraw/zinc/10/15/29/573101529.db2.gz	XNFPFZNEILMUKH-MRVPVSSYSA-N	0	0	184.239	0.344	10	30		ACEERN
CCOC(=O)c1nc(C#N)ncc1N	238278858	573101339	/nfs/dbraw/zinc/10/13/39/573101339.db2.gz	UPKJICLXGCUXEL-UHFFFAOYSA-N	0	0	192.178	0.107	10	30		ACEERN
CC(=O)CC(C)N=NC=N	104635904	573101378	/nfs/dbraw/zinc/10/13/78/573101378.db2.gz	LLDMILNMNUZOAP-WEVVVXLNSA-N	0	0	141.174	0.328	10	30		ACEERN
CN(C(=O)CCC=O)c1cn[nH]c1	308257625	573101409	/nfs/dbraw/zinc/10/14/09/573101409.db2.gz	KNMBZGMYIXLJRN-UHFFFAOYSA-N	0	0	181.195	0.352	10	30		ACEERN
CN(CC=O)C(=O)Cc1ccccn1	714627735	573101544	/nfs/dbraw/zinc/10/15/44/573101544.db2.gz	NQZQWXIARAHQPM-UHFFFAOYSA-N	0	0	192.218	0.281	10	30		ACEERN
CC/C=N/C(N)=O	104635357	573101624	/nfs/dbraw/zinc/10/16/24/573101624.db2.gz	JAGUQBROJZXCFZ-ZZXKWVIFSA-N	0	0	100.121	0.546	10	30		ACEERN
CCC(C#N)=C(N)NC#N	104636059	573101926	/nfs/dbraw/zinc/10/19/26/573101926.db2.gz	TYEFBWKHYAHXLP-RXMQYKEDSA-N	0	0	136.158	0.374	10	30		ACEERN
N#CCN(CC#N)C(=O)CCCS	308258073	573101967	/nfs/dbraw/zinc/10/19/67/573101967.db2.gz	KYHLOFPXGPJSDS-UHFFFAOYSA-N	0	0	197.263	0.572	10	30		ACEERN
C#C[C@@H](COC)NC(=O)C(C)(C)F	308257388	573102011	/nfs/dbraw/zinc/10/20/11/573102011.db2.gz	KLEHHASQMSQAIS-ZETCQYMHSA-N	0	0	187.214	0.499	10	30		ACEERN
C=C(C)CC(=O)NCCC(=O)NC	308257687	573102041	/nfs/dbraw/zinc/10/20/41/573102041.db2.gz	KQWRLCCQZHHYSQ-UHFFFAOYSA-N	0	0	184.239	0.205	10	30		ACEERN
C#C[C@H](COC)NCc1cn[nH]c1	308257689	573102083	/nfs/dbraw/zinc/10/20/83/573102083.db2.gz	KRBKXHYEKJIVLN-SECBINFHSA-N	0	0	179.223	0.148	10	30		ACEERN
CCC(N)=NC(C)=O	104637570	573102111	/nfs/dbraw/zinc/10/21/11/573102111.db2.gz	WOQIZWQVYVWAMK-UHFFFAOYSA-N	0	0	114.148	0.300	10	30		ACEERN
CCn1cc2c(n1)[C@@H](C=O)C[C@@H]2C=O	238277756	573102138	/nfs/dbraw/zinc/10/21/38/573102138.db2.gz	FUUIKCISRZQVMS-HTQZYQBOSA-N	0	0	192.218	0.872	10	30		ACEERN
CCN=NC(C)=N	104639776	573102232	/nfs/dbraw/zinc/10/22/32/573102232.db2.gz	YLCWURIBHPYGFO-ZZXKWVIFSA-N	0	0	99.137	0.369	10	30		ACEERN
CC[C@@H](O)[C@H](C)/C=N/N(C)C	238278719	573102257	/nfs/dbraw/zinc/10/22/57/573102257.db2.gz	GMNONLPHTFXZTC-KCLFSUMYSA-N	0	0	158.245	0.941	10	30		ACEERN
C#C[C@@H](COC)NC(=O)NCCC	308502144	573102263	/nfs/dbraw/zinc/10/22/63/573102263.db2.gz	XNFPFZNEILMUKH-QMMMGPOBSA-N	0	0	184.239	0.344	10	30		ACEERN
C=C[C@H](O)[C@@H]1O[C@@H]1CC	238278670	573102273	/nfs/dbraw/zinc/10/22/73/573102273.db2.gz	GVTAXCQRABNDGK-XVMARJQXSA-N	0	0	128.171	0.711	10	30		ACEERN
C#C[C@H](O)c1ccc(N)cc1	104639827	573102289	/nfs/dbraw/zinc/10/22/89/573102289.db2.gz	VYAJTMNLGWASOE-VIFPVBQESA-N	0	0	147.177	0.935	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H](C)COC	308496070	573102352	/nfs/dbraw/zinc/10/23/52/573102352.db2.gz	UAJVNQHAPODXAE-BDAKNGLRSA-N	0	0	183.251	0.797	10	30		ACEERN
NC(=O)[C@@H]1CC=CC(=O)C1	104638999	573102949	/nfs/dbraw/zinc/10/29/49/573102949.db2.gz	KBMXVFIWGNICMS-RXMQYKEDSA-N	0	0	139.154	0.007	10	30		ACEERN
CCO[C@]1(OC)C=CC(=O)C1	238277953	573102540	/nfs/dbraw/zinc/10/25/40/573102540.db2.gz	WMEIAJCNMXCADZ-MRVPVSSYSA-N	0	0	156.181	0.895	10	30		ACEERN
C/C(=N\[O-])c1[nH+]c[nH]c1N	104638042	573102545	/nfs/dbraw/zinc/10/25/45/573102545.db2.gz	GEPSHQHDXFYQIZ-YCRREMRBSA-N	0	0	140.146	0.190	10	30		ACEERN
C=CCC[C@H](CO)N1CCCC1=O	320596988	573102553	/nfs/dbraw/zinc/10/25/53/573102553.db2.gz	ATAAAJFBXNASID-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
CCOC(=O)CCC(=O)C#C[C@H](C)O	308495418	573102603	/nfs/dbraw/zinc/10/26/03/573102603.db2.gz	VMEMJOOIGORUMJ-QMMMGPOBSA-N	0	0	198.218	0.283	10	30		ACEERN
CC(C)N(C)CC(=O)CC#N	259328278	573102962	/nfs/dbraw/zinc/10/29/62/573102962.db2.gz	WVLDCDHIPFKYHH-UHFFFAOYSA-N	0	0	154.213	0.809	10	30		ACEERN
CC(N)=NC(=O)C(C)(C)C	104637578	573102727	/nfs/dbraw/zinc/10/27/27/573102727.db2.gz	LNGRBOWFLBEIHK-UHFFFAOYSA-N	0	0	142.202	0.936	10	30		ACEERN
CC(C)(C)OC(=O)C[C@H](C=O)CO	686130918	573102741	/nfs/dbraw/zinc/10/27/41/573102741.db2.gz	MAIGHJLLZBVLFT-SSDOTTSWSA-N	0	0	188.223	0.526	10	30		ACEERN
CCOC(=N)NCl	104637393	573102873	/nfs/dbraw/zinc/10/28/73/573102873.db2.gz	RRMRJFFNWMXZLU-UHFFFAOYSA-N	0	0	122.555	0.491	10	30		ACEERN
C=CCN(C)c1ccc(CO)nn1	131900815	573102882	/nfs/dbraw/zinc/10/28/82/573102882.db2.gz	JFIQPAHBTDNJTL-UHFFFAOYSA-N	0	0	179.223	0.591	10	30		ACEERN
CON=CC(=O)N[C@H]1CC[C@H](F)C1	308495475	573102896	/nfs/dbraw/zinc/10/28/96/573102896.db2.gz	TWOYCDKHWUGVCV-BQBZGAKWSA-N	0	0	188.202	0.625	10	30		ACEERN
CC[C@H](C)C1=CC(=O)C=C(N)C1=O	238278221	573102918	/nfs/dbraw/zinc/10/29/18/573102918.db2.gz	URRWEWJYEBGQHH-LURJTMIESA-N	0	0	179.219	0.953	10	30		ACEERN
CC(=O)/C(C)=C/NC(N)=O	104636816	573103584	/nfs/dbraw/zinc/10/35/84/573103584.db2.gz	GZMYDMPFBGPUPD-ONEGZZNKSA-N	0	0	142.158	0.148	10	30		ACEERN
CCn1cc2c(n1)[C@H](C=O)C[C@@H]2C=O	238277742	573103789	/nfs/dbraw/zinc/10/37/89/573103789.db2.gz	FUUIKCISRZQVMS-SFYZADRCSA-N	0	0	192.218	0.872	10	30		ACEERN
CCn1cc2c(n1)[C@H](C=O)C[C@H]2C=O	238277787	573103823	/nfs/dbraw/zinc/10/38/23/573103823.db2.gz	FUUIKCISRZQVMS-YUMQZZPRSA-N	0	0	192.218	0.872	10	30		ACEERN
CC(C)(C#N)OC(N)=O	104636040	573103795	/nfs/dbraw/zinc/10/37/95/573103795.db2.gz	LXLXFMIEWDNWRB-UHFFFAOYSA-N	0	0	128.131	0.384	10	30		ACEERN
C=C[C@@H]1C[C@H]1NC(N)=O	104639218	573103835	/nfs/dbraw/zinc/10/38/35/573103835.db2.gz	NGEPRIZPLJQHGN-RFZPGFLSSA-N	0	0	126.159	0.229	10	30		ACEERN
CN1CC(=O)Nc2c1c[nH]c2C#N	259326906	573104076	/nfs/dbraw/zinc/10/40/76/573104076.db2.gz	KRLQWOHTMPMQBS-UHFFFAOYSA-N	0	0	176.179	0.275	10	30		ACEERN
C=C[C@@H](C)OC(=O)C1(C(N)=O)CC1	308256953	573104083	/nfs/dbraw/zinc/10/40/83/573104083.db2.gz	LEFFOMXCYYRITR-ZCFIWIBFSA-N	0	0	183.207	0.370	10	30		ACEERN
C[C@H](CO)COC(=O)C(C)(C)C#N	308256613	573104091	/nfs/dbraw/zinc/10/40/91/573104091.db2.gz	LAZSWNJXDVUWIB-SSDOTTSWSA-N	0	0	185.223	0.708	10	30		ACEERN
CCNC(C)=CC(=O)C(C)(C)O	238279080	573104116	/nfs/dbraw/zinc/10/41/16/573104116.db2.gz	LWVSWFLMVAUZNX-VOTSOKGWSA-N	0	0	171.240	0.840	10	30		ACEERN
C#C[C@H](C)OC(=O)CCNC(C)=O	308257284	573104201	/nfs/dbraw/zinc/10/42/01/573104201.db2.gz	LLACFPBCXHSZIK-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@@H](F)C1	308495477	573104206	/nfs/dbraw/zinc/10/42/06/573104206.db2.gz	TWOYCDKHWUGVCV-RNFRBKRXSA-N	0	0	188.202	0.625	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@H](F)C1	308495476	573104245	/nfs/dbraw/zinc/10/42/45/573104245.db2.gz	TWOYCDKHWUGVCV-NKWVEPMBSA-N	0	0	188.202	0.625	10	30		ACEERN
C#CCN(C)C(=O)N[C@@H](C)CCO	308262252	573105038	/nfs/dbraw/zinc/10/50/38/573105038.db2.gz	NVEQJKPAQGNTMY-QMMMGPOBSA-N	0	0	184.239	0.032	10	30		ACEERN
C=C(C(=O)[O-])C(C)(C)[NH3+]	104637727	573104404	/nfs/dbraw/zinc/10/44/04/573104404.db2.gz	DIPFDARZYUHTSM-UHFFFAOYSA-N	0	0	129.159	0.365	10	30		ACEERN
C#C[C@H](COC)NC(=O)C(C)(C)F	308257387	573104454	/nfs/dbraw/zinc/10/44/54/573104454.db2.gz	KLEHHASQMSQAIS-SSDOTTSWSA-N	0	0	187.214	0.499	10	30		ACEERN
COCCCCNC(=O)CCC=O	308257639	573104528	/nfs/dbraw/zinc/10/45/28/573104528.db2.gz	KOXOMMMCJFJSHQ-UHFFFAOYSA-N	0	0	187.239	0.508	10	30		ACEERN
C#C[C@@H](COC)NCc1cn[nH]c1	308257690	573104661	/nfs/dbraw/zinc/10/46/61/573104661.db2.gz	KRBKXHYEKJIVLN-VIFPVBQESA-N	0	0	179.223	0.148	10	30		ACEERN
CN(CC=O)C(=O)C(C)(F)F	714627660	573104783	/nfs/dbraw/zinc/10/47/83/573104783.db2.gz	MMFCQCYWCUPNIS-UHFFFAOYSA-N	0	0	165.139	0.299	10	30		ACEERN
CC=CC(=O)C=CN	104639182	573104821	/nfs/dbraw/zinc/10/48/21/573104821.db2.gz	UJSZHMDHVUGUJX-IAROGAJJSA-N	0	0	111.144	0.604	10	30		ACEERN
CCO[C@H](C)[C@](C)(O)C=O	238284846	573104844	/nfs/dbraw/zinc/10/48/44/573104844.db2.gz	KYBJCPPBQINBGE-RNFRBKRXSA-N	0	0	146.186	0.361	10	30		ACEERN
CON=CC(=O)N[C@H]1CC[C@@H](F)C1	308495478	573105616	/nfs/dbraw/zinc/10/56/16/573105616.db2.gz	TWOYCDKHWUGVCV-RQJHMYQMSA-N	0	0	188.202	0.625	10	30		ACEERN
C=CC(=O)C=C(C)N	104639770	573105102	/nfs/dbraw/zinc/10/51/02/573105102.db2.gz	RBHUPAYMYIVGJI-PLNGDYQASA-N	0	0	111.144	0.604	10	30		ACEERN
CC1=C(N)C(=O)SC1	104638300	573105119	/nfs/dbraw/zinc/10/51/19/573105119.db2.gz	IFYMMVXXTHHEHY-UHFFFAOYSA-N	0	0	129.184	0.493	10	30		ACEERN
CCOC(=O)CCC(=O)C#C[C@@H](C)O	308495417	573105068	/nfs/dbraw/zinc/10/50/68/573105068.db2.gz	VMEMJOOIGORUMJ-MRVPVSSYSA-N	0	0	198.218	0.283	10	30		ACEERN
C#CCN(C)C(=O)N[C@H](C)CCO	308262251	573105221	/nfs/dbraw/zinc/10/52/21/573105221.db2.gz	NVEQJKPAQGNTMY-MRVPVSSYSA-N	0	0	184.239	0.032	10	30		ACEERN
N#Cc1nccn1CCC[C@H]1CO1	308257694	573105318	/nfs/dbraw/zinc/10/53/18/573105318.db2.gz	KRDQSIFMIKHAOA-QMMMGPOBSA-N	0	0	177.207	0.934	10	30		ACEERN
C=C(C)COC(=O)CCNC(C)=O	308256915	573105541	/nfs/dbraw/zinc/10/55/41/573105541.db2.gz	KAVALTMMFHSSHT-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C[C@@H](C(=O)N(C)CC=O)C1CC1	714628956	573106809	/nfs/dbraw/zinc/10/68/09/573106809.db2.gz	YKDKIIUWPRBKGK-SSDOTTSWSA-N	0	0	169.224	0.690	10	30		ACEERN
CNC(=NO)C(=NO)c1ccccc1	308264180	573106280	/nfs/dbraw/zinc/10/62/80/573106280.db2.gz	SMGZIANEGDAMQL-UHFFFAOYSA-N	0	0	193.206	0.872	10	30		ACEERN
Nc1coc(CS)n1	257941739	573106287	/nfs/dbraw/zinc/10/62/87/573106287.db2.gz	VQJYKDNYGPKWDI-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
C=C[C@@H](O)CC(N)=S	104639075	573106316	/nfs/dbraw/zinc/10/63/16/573106316.db2.gz	HGAKULNWAWXZIP-SCSAIBSYSA-N	0	0	131.200	0.210	10	30		ACEERN
N#C[C@H](N)Cc1cccc2c1OCO2	259600528	573106458	/nfs/dbraw/zinc/10/64/58/573106458.db2.gz	GAVCBRYPIRGPDR-MRVPVSSYSA-N	0	0	190.202	0.809	10	30		ACEERN
CC(=O)[C@H](C)/C=N/C(N)=O	104636824	573106469	/nfs/dbraw/zinc/10/64/69/573106469.db2.gz	WOIHEVLRTYZIMW-QKNIHBTKSA-N	0	0	142.158	0.361	10	30		ACEERN
O=CC12CC1C2	143959675	573106493	/nfs/dbraw/zinc/10/64/93/573106493.db2.gz	XNGVLFSBTCKJFA-UHFFFAOYSA-N	0	0	82.102	0.595	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cn[nH]c1	308263964	573107434	/nfs/dbraw/zinc/10/74/34/573107434.db2.gz	OUWSZVADHWDUHX-LURJTMIESA-N	0	0	179.179	0.726	10	30		ACEERN
C#CC(=O)N[C@@H](CCOC)C(C)C	308264259	573107528	/nfs/dbraw/zinc/10/75/28/573107528.db2.gz	OHUBGLADBCSPKB-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
COC(=O)/C=C1/C(=O)CCC[C@@H]1O	213050065	573107813	/nfs/dbraw/zinc/10/78/13/573107813.db2.gz	DTTYDFRNFAUCJN-XPPMVYLVSA-N	0	0	184.191	0.200	10	30		ACEERN
CCC[C@@H]1OC[C@H](O)[C@@H](C=O)O1	238279487	573107024	/nfs/dbraw/zinc/10/70/24/573107024.db2.gz	GNKIFDBEJSCMGI-XLPZGREQSA-N	0	0	174.196	0.088	10	30		ACEERN
CC/C(C#N)=N/OC(=O)NC	238279466	573107035	/nfs/dbraw/zinc/10/70/35/573107035.db2.gz	JLLOTLXGLGCKMC-UITAMQMPSA-N	0	0	155.157	0.632	10	30		ACEERN
CC[C@@H](O)[C@H]1CC=CC1=O	238280104	573107105	/nfs/dbraw/zinc/10/71/05/573107105.db2.gz	FKXPTZYGVPRFKI-RNFRBKRXSA-N	0	0	140.182	0.903	10	30		ACEERN
CCCO/C(N)=N/O	104642206	573107134	/nfs/dbraw/zinc/10/71/34/573107134.db2.gz	QOERKCBZIIVNGE-UHFFFAOYSA-N	0	0	118.136	0.117	10	30		ACEERN
Nc1ccc(/C=N/N2CCOC2=O)o1	142020022	573107155	/nfs/dbraw/zinc/10/71/55/573107155.db2.gz	SHZQPZHRROVVMS-BJMVGYQFSA-N	0	0	195.178	0.648	10	30		ACEERN
C[C@@H](F)[C@H](N)C#N	104641327	573107180	/nfs/dbraw/zinc/10/71/80/573107180.db2.gz	FQZFJGIZGVILKS-QWWZWVQMSA-N	0	0	102.112	0.195	10	30		ACEERN
CN[C@H](C#N)[C@H]1CCCOC1	82581415	573107252	/nfs/dbraw/zinc/10/72/52/573107252.db2.gz	GBKZQFMKRQLREW-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CC(CCn1ccc(=O)[nH]c1=O)=NO	308262392	573107295	/nfs/dbraw/zinc/10/72/95/573107295.db2.gz	NLYBRTWPSMFDKL-UHFFFAOYSA-N	0	0	197.194	0.189	10	30		ACEERN
Cc1c[nH]c(-c2noc(CC#N)n2)n1	259600539	573107312	/nfs/dbraw/zinc/10/73/12/573107312.db2.gz	FGZHFVPKWNAJTH-UHFFFAOYSA-N	0	0	189.178	0.834	10	30		ACEERN
CN(C)[C@H](C#N)[C@H]1CCCOC1	82581816	573107391	/nfs/dbraw/zinc/10/73/91/573107391.db2.gz	WPTKYZRAQWPPHU-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H](C)COC	308496073	573107478	/nfs/dbraw/zinc/10/74/78/573107478.db2.gz	UAJVNQHAPODXAE-DTWKUNHWSA-N	0	0	183.251	0.797	10	30		ACEERN
C=CCC(=O)OC[C@H]1CNC(=O)O1	308263251	573107792	/nfs/dbraw/zinc/10/77/92/573107792.db2.gz	NUKNCNARWGGIJN-ZCFIWIBFSA-N	0	0	185.179	0.214	10	30		ACEERN
CCC[C@](C)(C#N)C(N)=O	104642163	573107891	/nfs/dbraw/zinc/10/78/91/573107891.db2.gz	MYFJLBPWPFOGSU-SSDOTTSWSA-N	0	0	140.186	0.802	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)NC[C@H](C)O	308263939	573108031	/nfs/dbraw/zinc/10/80/31/573108031.db2.gz	OTXFRJBWRHNOGE-XHNCKOQMSA-N	0	0	185.267	0.942	10	30		ACEERN
O=C(C1CCC1)[C@H]1CO1	259329424	573108037	/nfs/dbraw/zinc/10/80/37/573108037.db2.gz	USBNMIFGTDDGFN-ZCFIWIBFSA-N	0	0	126.155	0.754	10	30		ACEERN
C[C@H](C(=O)N(C)CC=O)C1CC1	714628965	573108044	/nfs/dbraw/zinc/10/80/44/573108044.db2.gz	YKDKIIUWPRBKGK-ZETCQYMHSA-N	0	0	169.224	0.690	10	30		ACEERN
CCC[C@@H]1OC[C@@H](O)[C@@H](C=O)O1	238279424	573108046	/nfs/dbraw/zinc/10/80/46/573108046.db2.gz	GNKIFDBEJSCMGI-BWZBUEFSSA-N	0	0	174.196	0.088	10	30		ACEERN
N#C[C@@H](N)Cc1cccc2c1OCO2	259600531	573108119	/nfs/dbraw/zinc/10/81/19/573108119.db2.gz	GAVCBRYPIRGPDR-QMMMGPOBSA-N	0	0	190.202	0.809	10	30		ACEERN
C#CCN(CC#C)Cc1cc[nH]n1	308262944	573108150	/nfs/dbraw/zinc/10/81/50/573108150.db2.gz	NQFJPDTXVCFNQQ-UHFFFAOYSA-N	0	0	173.219	0.478	10	30		ACEERN
N#CC1(CF)CC(=O)C1	114742497	573108154	/nfs/dbraw/zinc/10/81/54/573108154.db2.gz	ZWOKZQFILORHKU-UHFFFAOYSA-N	0	0	127.118	0.829	10	30		ACEERN
CN(C)[C@@H](C#N)[C@@H]1CCCOC1	82581813	573108186	/nfs/dbraw/zinc/10/81/86/573108186.db2.gz	WPTKYZRAQWPPHU-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
N#CCc1ccnn1[C@H]1CCOC1	257942139	573108191	/nfs/dbraw/zinc/10/81/91/573108191.db2.gz	VFKSLWJINGDDMU-VIFPVBQESA-N	0	0	177.207	0.911	10	30		ACEERN
C[C@H](F)[C@H](N)C#N	104641325	573108197	/nfs/dbraw/zinc/10/81/97/573108197.db2.gz	FQZFJGIZGVILKS-IUYQGCFVSA-N	0	0	102.112	0.195	10	30		ACEERN
CC/C(CO)=N/O	238280303	573108238	/nfs/dbraw/zinc/10/82/38/573108238.db2.gz	KPKGFLHNCQYFOZ-PLNGDYQASA-N	0	0	103.121	0.219	10	30		ACEERN
C[C@@H](F)[C@@H](N)C#N	104641338	573108241	/nfs/dbraw/zinc/10/82/41/573108241.db2.gz	FQZFJGIZGVILKS-DMTCNVIQSA-N	0	0	102.112	0.195	10	30		ACEERN
CCN[C@@H](C#N)[C@H]1CCCOC1	82581418	573108261	/nfs/dbraw/zinc/10/82/61/573108261.db2.gz	NHTLDZDPSIKVFS-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
C=C(C)Cn1cc(C(=O)OC)nn1	308264273	573108345	/nfs/dbraw/zinc/10/83/45/573108345.db2.gz	OIOMCLPMVVFZMT-UHFFFAOYSA-N	0	0	181.195	0.641	10	30		ACEERN
C#CCNC(=C[N+](=O)[O-])SC	165857735	573108375	/nfs/dbraw/zinc/10/83/75/573108375.db2.gz	PTACPNLQVRDXCZ-WAYWQWQTSA-N	0	0	172.209	0.648	10	30		ACEERN
C#CCC(=O)N(C)CC(OC)OC	714629118	573108381	/nfs/dbraw/zinc/10/83/81/573108381.db2.gz	ADYUTMFOVHBORQ-UHFFFAOYSA-N	0	0	185.223	0.087	10	30		ACEERN
C=C[C@H](C)[C@@H](C)C(=O)NC[C@@H](C)O	308263937	573108398	/nfs/dbraw/zinc/10/83/98/573108398.db2.gz	OTXFRJBWRHNOGE-DJLDLDEBSA-N	0	0	185.267	0.942	10	30		ACEERN
N#Cc1nc(CC=O)cnc1Cl	114699551	573108483	/nfs/dbraw/zinc/10/84/83/573108483.db2.gz	PIKWFYBGGRMAIF-UHFFFAOYSA-N	0	0	181.582	0.743	10	30		ACEERN
COC(=O)C#Cc1cccc(OC)n1	142004236	573108620	/nfs/dbraw/zinc/10/86/20/573108620.db2.gz	DBVFZMRKCLCZGW-UHFFFAOYSA-N	0	0	191.186	0.615	10	30		ACEERN
CN(C)[C@H](C#N)[C@@H]1CCCOC1	82581814	573108628	/nfs/dbraw/zinc/10/86/28/573108628.db2.gz	WPTKYZRAQWPPHU-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
N#CCc1ccnn1[C@@H]1CCOC1	257942137	573108697	/nfs/dbraw/zinc/10/86/97/573108697.db2.gz	VFKSLWJINGDDMU-SECBINFHSA-N	0	0	177.207	0.911	10	30		ACEERN
CCOC[C@@](N)(C#N)CC	104642131	573109168	/nfs/dbraw/zinc/10/91/68/573109168.db2.gz	VEGKVLWXBAFPBE-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
CCC[C@@](C)(C#N)C(N)=O	104642161	573108841	/nfs/dbraw/zinc/10/88/41/573108841.db2.gz	MYFJLBPWPFOGSU-ZETCQYMHSA-N	0	0	140.186	0.802	10	30		ACEERN
CN[C@@H](C#N)[C@H]1CCCOC1	82581414	573108921	/nfs/dbraw/zinc/10/89/21/573108921.db2.gz	GBKZQFMKRQLREW-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
C#CCCCC(=O)N[C@@H](C)[C@H](C)O	308262299	573109442	/nfs/dbraw/zinc/10/94/42/573109442.db2.gz	NWSPHGBYYSOZRU-IUCAKERBSA-N	0	0	183.251	0.675	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cn[nH]c1	308263965	573109104	/nfs/dbraw/zinc/10/91/04/573109104.db2.gz	OUWSZVADHWDUHX-ZCFIWIBFSA-N	0	0	179.179	0.726	10	30		ACEERN
COC[C@H](C)NC(=O)CS	88225560	573109456	/nfs/dbraw/zinc/10/94/56/573109456.db2.gz	VZMZHOMFGHOZAJ-YFKPBYRVSA-N	0	0	163.242	0.067	10	30		ACEERN
CCC[C@@H]1O[C@H](O)C=CC1=O	238280005	573109333	/nfs/dbraw/zinc/10/93/33/573109333.db2.gz	MWVHKARYHPMRNQ-YUMQZZPRSA-N	0	0	156.181	0.629	10	30		ACEERN
O=c1cnccn1CCC[C@@H]1CO1	308262544	573109356	/nfs/dbraw/zinc/10/93/56/573109356.db2.gz	NKNOFUQXBGURID-MRVPVSSYSA-N	0	0	180.207	0.422	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)NC[C@@H](C)O	308263941	573109401	/nfs/dbraw/zinc/10/94/01/573109401.db2.gz	OTXFRJBWRHNOGE-YIZRAAEISA-N	0	0	185.267	0.942	10	30		ACEERN
CC1(C)C(=O)C=C1N	104641538	573109655	/nfs/dbraw/zinc/10/96/55/573109655.db2.gz	SQWFEHHNAHLPJX-UHFFFAOYSA-N	0	0	111.144	0.438	10	30		ACEERN
NC(=O)ON1CCCCC1	104643505	573110645	/nfs/dbraw/zinc/11/06/45/573110645.db2.gz	YIEQOVNJPCLEAV-UHFFFAOYSA-N	0	0	144.174	0.483	10	30		ACEERN
CC(=O)/C=C(\N)C(F)F	104642792	573109724	/nfs/dbraw/zinc/10/97/24/573109724.db2.gz	LGFLGVBTZVHCGV-RQOWECAXSA-N	0	0	135.113	0.683	10	30		ACEERN
O/N=C/[C@H]1CCCOC1	82582047	573109774	/nfs/dbraw/zinc/10/97/74/573109774.db2.gz	QHOZQEOVVBCRLE-LTYDNXFVSA-N	0	0	129.159	0.873	10	30		ACEERN
CCN[C@](C)(C#N)CN1CC[C@H](F)C1	689881316	573109790	/nfs/dbraw/zinc/10/97/90/573109790.db2.gz	CKXVLRNDGZDUMM-VHSXEESVSA-N	0	0	199.273	0.922	10	30		ACEERN
CN[C@@H](C#N)[C@@H]1CCCOC1	82581412	573109815	/nfs/dbraw/zinc/10/98/15/573109815.db2.gz	GBKZQFMKRQLREW-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
O=C(CS)NC[C@H]1CCCO1	88225519	573110090	/nfs/dbraw/zinc/11/00/90/573110090.db2.gz	DWXNMKBRVRLJMA-ZCFIWIBFSA-N	0	0	175.253	0.211	10	30		ACEERN
CC(C)(C)NC(=O)CS	88225552	573110515	/nfs/dbraw/zinc/11/05/15/573110515.db2.gz	OXTCFPDPSSQVBS-UHFFFAOYSA-N	0	0	147.243	0.831	10	30		ACEERN
C#CCN[C@@H](C#N)[C@@H]1CCCOC1	82581532	573110250	/nfs/dbraw/zinc/11/02/50/573110250.db2.gz	NQEPILMFYZXKKF-ZJUUUORDSA-N	0	0	178.235	0.528	10	30		ACEERN
C=CCC(=O)OC[C@@H]1CNC(=O)O1	308263249	573110412	/nfs/dbraw/zinc/11/04/12/573110412.db2.gz	NUKNCNARWGGIJN-LURJTMIESA-N	0	0	185.179	0.214	10	30		ACEERN
CCN[C@@H](C#N)[C@@H]1CCCOC1	82581416	573110462	/nfs/dbraw/zinc/11/04/62/573110462.db2.gz	NHTLDZDPSIKVFS-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
CC1=NOC(=O)C1=C(C)N	104642957	573110540	/nfs/dbraw/zinc/11/05/40/573110540.db2.gz	HHKJXEIIMGUNGV-HWKANZROSA-N	0	0	140.142	0.152	10	30		ACEERN
CN(C)[C@@H](C#N)[C@H]1CCCOC1	82581815	573110550	/nfs/dbraw/zinc/11/05/50/573110550.db2.gz	WPTKYZRAQWPPHU-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
N#CCC1(C#N)CC(=O)C1	114741164	573110599	/nfs/dbraw/zinc/11/05/99/573110599.db2.gz	QNAPNSUAYQIEKM-UHFFFAOYSA-N	0	0	134.138	0.773	10	30		ACEERN
C[C@H](F)[C@@H](N)C#N	104641332	573110602	/nfs/dbraw/zinc/11/06/02/573110602.db2.gz	FQZFJGIZGVILKS-IMJSIDKUSA-N	0	0	102.112	0.195	10	30		ACEERN
C=C(C)[C@@H](C)[C@@H]([NH3+])C(=O)[O-]	104641725	573110650	/nfs/dbraw/zinc/11/06/50/573110650.db2.gz	FBIHTIDAMHFXNM-PHDIDXHHSA-N	0	0	143.186	0.611	10	30		ACEERN
C#CCN[C@@H](C#N)[C@H]1CCCOC1	82581534	573110708	/nfs/dbraw/zinc/11/07/08/573110708.db2.gz	NQEPILMFYZXKKF-UWVGGRQHSA-N	0	0	178.235	0.528	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H](C)COC	308496076	573110711	/nfs/dbraw/zinc/11/07/11/573110711.db2.gz	UAJVNQHAPODXAE-IUCAKERBSA-N	0	0	183.251	0.797	10	30		ACEERN
COCCCNC(=O)CS	88225554	573110760	/nfs/dbraw/zinc/11/07/60/573110760.db2.gz	NJNSJZIVYAIDGR-UHFFFAOYSA-N	0	0	163.242	0.069	10	30		ACEERN
C=CCN(CC)c1ccc(CO)nn1	131903830	573111010	/nfs/dbraw/zinc/11/10/10/573111010.db2.gz	SEMKRHGDRWXPMT-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
CCN[C@H](C#N)[C@H]1CCCOC1	82581419	573110814	/nfs/dbraw/zinc/11/08/14/573110814.db2.gz	NHTLDZDPSIKVFS-DTWKUNHWSA-N	0	0	168.240	0.915	10	30		ACEERN
CCC(N)(C#N)C#N	104642652	573110992	/nfs/dbraw/zinc/11/09/92/573110992.db2.gz	GZIVXMRNCLQFSE-UHFFFAOYSA-N	0	0	109.132	0.141	10	30		ACEERN
C=CCNN=Cc1ccnc(C)n1	393497904	573110943	/nfs/dbraw/zinc/11/09/43/573110943.db2.gz	SSEIJHVUEBRMJB-UHFFFAOYSA-N	0	0	176.223	0.895	10	30		ACEERN
CCN[C@H](C#N)[C@@H]1CCCOC1	82581417	573111444	/nfs/dbraw/zinc/11/14/44/573111444.db2.gz	NHTLDZDPSIKVFS-RKDXNWHRSA-N	0	0	168.240	0.915	10	30		ACEERN
C=CCCC(=O)O[C@H]1CCNC1=O	308263259	573111482	/nfs/dbraw/zinc/11/14/82/573111482.db2.gz	NUSYQEQFJSKPPE-ZETCQYMHSA-N	0	0	183.207	0.384	10	30		ACEERN
CCOC[C@](N)(C#N)CC	104642135	573111599	/nfs/dbraw/zinc/11/15/99/573111599.db2.gz	VEGKVLWXBAFPBE-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
CC/C=N/N(C)C(N)=S	104641223	573111666	/nfs/dbraw/zinc/11/16/66/573111666.db2.gz	FAQIKCRUKJJBDL-QPJJXVBHSA-N	0	0	145.231	0.558	10	30		ACEERN
N#Cc1cnc(C2CC2)n1CC(N)=O	259329685	573112369	/nfs/dbraw/zinc/11/23/69/573112369.db2.gz	KXACAAUUPMRWHZ-UHFFFAOYSA-N	0	0	190.206	0.117	10	30		ACEERN
O=C(CS)NC1CCCC1	88225517	573112071	/nfs/dbraw/zinc/11/20/71/573112071.db2.gz	LJGDVAKGHZBHHW-UHFFFAOYSA-N	0	0	159.254	0.975	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1CCCOC1	82581533	573112163	/nfs/dbraw/zinc/11/21/63/573112163.db2.gz	NQEPILMFYZXKKF-NXEZZACHSA-N	0	0	178.235	0.528	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CCCOC1	82581413	573112235	/nfs/dbraw/zinc/11/22/35/573112235.db2.gz	GBKZQFMKRQLREW-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C=CCCC[C@H](NN)c1cn(C)nn1	308496272	573112308	/nfs/dbraw/zinc/11/23/08/573112308.db2.gz	SXUSSNWTJPBIJT-QMMMGPOBSA-N	0	0	195.270	0.676	10	30		ACEERN
N#Cc1c(=O)[nH]cc2ccoc12	114698461	573112710	/nfs/dbraw/zinc/11/27/10/573112710.db2.gz	XITYOINECVATOZ-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
C[C@H](C#N)CC(=O)N[C@H](C)CCO	308264441	573112728	/nfs/dbraw/zinc/11/27/28/573112728.db2.gz	PBJKXPILVTZMCP-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](C#N)[C@H](C)NC[C@H](O)C(F)F	308264510	573112745	/nfs/dbraw/zinc/11/27/45/573112745.db2.gz	PDTYIUPZYNIZNT-VQVTYTSYSA-N	0	0	192.209	0.750	10	30		ACEERN
C[C@@H](C#N)CC(=O)N[C@H](C)CCO	308264439	573112808	/nfs/dbraw/zinc/11/28/08/573112808.db2.gz	PBJKXPILVTZMCP-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@@H](CCO)NC(=O)C[C@@H](C)C#N	308264442	573112832	/nfs/dbraw/zinc/11/28/32/573112832.db2.gz	PBJKXPILVTZMCP-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](C#N)[C@H](C)NC[C@@H](O)C(F)F	308264507	573112844	/nfs/dbraw/zinc/11/28/44/573112844.db2.gz	PDTYIUPZYNIZNT-DSYKOEDSSA-N	0	0	192.209	0.750	10	30		ACEERN
C=C[C@@H](C)N(C)Cc1nnnn1C	308264464	573112875	/nfs/dbraw/zinc/11/28/75/573112875.db2.gz	PCAOEUPZSAIVTR-SSDOTTSWSA-N	0	0	181.243	0.216	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NC[C@H](O)C(F)F	308264509	573112927	/nfs/dbraw/zinc/11/29/27/573112927.db2.gz	PDTYIUPZYNIZNT-QYNIQEEDSA-N	0	0	192.209	0.750	10	30		ACEERN
CC(C)(S)[C@H](N)C#N	104647032	573112940	/nfs/dbraw/zinc/11/29/40/573112940.db2.gz	VSHMVOZULYHPFW-SCSAIBSYSA-N	0	0	130.216	0.546	10	30		ACEERN
N#C[C@@H](N)[C@@H]1CCCOC1	82584704	573113998	/nfs/dbraw/zinc/11/39/98/573113998.db2.gz	ZLNRAKOWIWCPNE-RNFRBKRXSA-N	0	0	140.186	0.264	10	30		ACEERN
CCO/C=N/C(N)=S	104646038	573113016	/nfs/dbraw/zinc/11/30/16/573113016.db2.gz	OLHCMSCULDNPKA-ZZXKWVIFSA-N	0	0	132.188	0.295	10	30		ACEERN
C/C=C\CC#CCO	82038956	573113323	/nfs/dbraw/zinc/11/33/23/573113323.db2.gz	PHYAXJNGPOYIIR-IHWYPQMZSA-N	0	0	110.156	0.948	10	30		ACEERN
CCOC(=O)OCC=O	114742042	573113395	/nfs/dbraw/zinc/11/33/95/573113395.db2.gz	BAFQEUCUKPTCAJ-UHFFFAOYSA-N	0	0	132.115	0.358	10	30		ACEERN
CCNC(=O)N=C(C)N	104646867	573113608	/nfs/dbraw/zinc/11/36/08/573113608.db2.gz	LFFSQGNCUILDSH-UHFFFAOYSA-N	0	0	129.163	0.093	10	30		ACEERN
C=CCC[C@H](O)CN1CC(OC)C1	308262077	573113554	/nfs/dbraw/zinc/11/35/54/573113554.db2.gz	NBVBPSBXQDYUTL-VIFPVBQESA-N	0	0	185.267	0.644	10	30		ACEERN
CCCS/C(N)=N/O	104644454	573113563	/nfs/dbraw/zinc/11/35/63/573113563.db2.gz	YVIZPVFZTRBNLS-UHFFFAOYSA-N	0	0	134.204	0.834	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@@H]1CCOC1	308261995	573114104	/nfs/dbraw/zinc/11/41/04/573114104.db2.gz	NUDKMDJWWSQXKH-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
Cn1cccc1CC=O	114742766	573114167	/nfs/dbraw/zinc/11/41/67/573114167.db2.gz	UWZCSQCQALWZRE-UHFFFAOYSA-N	0	0	123.155	0.767	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1ccon1	308261529	573114176	/nfs/dbraw/zinc/11/41/76/573114176.db2.gz	NPWSBFZWJOYUIC-LURJTMIESA-N	0	0	180.163	0.991	10	30		ACEERN
C#C[C@@H](C)O[C@@H]1OCCCC1=O	142059022	573114187	/nfs/dbraw/zinc/11/41/87/573114187.db2.gz	QUMCXVYPVYBKLV-APPZFPTMSA-N	0	0	168.192	0.730	10	30		ACEERN
CC[C@H]1CC(=O)C=C1NN(C)C	238286769	573114319	/nfs/dbraw/zinc/11/43/19/573114319.db2.gz	BKWKNWFWRIBDOR-ZETCQYMHSA-N	0	0	168.240	0.936	10	30		ACEERN
C=C(OC)[C@@H]1NC(=O)[C@H]1CC	238286340	573114327	/nfs/dbraw/zinc/11/43/27/573114327.db2.gz	PCHXIEOJHNFZLH-BQBZGAKWSA-N	0	0	155.197	0.671	10	30		ACEERN
COCC(N)=CC(C)=O	104646027	573114369	/nfs/dbraw/zinc/11/43/69/573114369.db2.gz	CZKWERYSKGKTLQ-UTCJRWHESA-N	0	0	129.159	0.064	10	30		ACEERN
Cn1c(N2CCCC2)nc(N)c1C#N	259329380	573114435	/nfs/dbraw/zinc/11/44/35/573114435.db2.gz	KTOWEYAGXFOYTF-UHFFFAOYSA-N	0	0	191.238	0.474	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@@H]1CCOC1	308261997	573114438	/nfs/dbraw/zinc/11/44/38/573114438.db2.gz	NUDKMDJWWSQXKH-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@H]1CCOC1	308261998	573114463	/nfs/dbraw/zinc/11/44/63/573114463.db2.gz	NUDKMDJWWSQXKH-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCCNC(=O)C1(COC)CC1	308261936	573114483	/nfs/dbraw/zinc/11/44/83/573114483.db2.gz	NBITYLWNNHZAQE-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CCS/C(N)=N/O	104644444	573114606	/nfs/dbraw/zinc/11/46/06/573114606.db2.gz	NKAZNPZFPRGCNO-UHFFFAOYSA-N	0	0	120.177	0.443	10	30		ACEERN
N#C[C@@H](N)[C@H]1CCCOC1	82584703	573115297	/nfs/dbraw/zinc/11/52/97/573115297.db2.gz	ZLNRAKOWIWCPNE-NKWVEPMBSA-N	0	0	140.186	0.264	10	30		ACEERN
CC#CC1(COS(C)(=O)=O)CC1	88386957	573115367	/nfs/dbraw/zinc/11/53/67/573115367.db2.gz	VYXIPDLKOXDATA-UHFFFAOYSA-N	0	0	188.248	0.766	10	30		ACEERN
C[C@H](CC#N)N1CCCC1=O	88282639	573115382	/nfs/dbraw/zinc/11/53/82/573115382.db2.gz	FKGRQKSUQJMXPR-SSDOTTSWSA-N	0	0	152.197	0.911	10	30		ACEERN
C#C[C@H](C)O[C@H]1OCCCC1=O	142059649	573115391	/nfs/dbraw/zinc/11/53/91/573115391.db2.gz	QUMCXVYPVYBKLV-IONNQARKSA-N	0	0	168.192	0.730	10	30		ACEERN
OCC(CO)(CS)C1CCC1	142040119	573115583	/nfs/dbraw/zinc/11/55/83/573115583.db2.gz	QNTVZUWAKXIGFM-UHFFFAOYSA-N	0	0	176.281	0.687	10	30		ACEERN
CCc1nnc(CC#N)n1C	259846957	573115744	/nfs/dbraw/zinc/11/57/44/573115744.db2.gz	QNQRAMXOCJFJMM-UHFFFAOYSA-N	0	0	150.185	0.444	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)CCC=O	308266801	573115784	/nfs/dbraw/zinc/11/57/84/573115784.db2.gz	QDTYIBHNPAXVHC-SFYZADRCSA-N	0	0	187.239	0.241	10	30		ACEERN
COC(N)=NC(=O)SC	104646077	573115842	/nfs/dbraw/zinc/11/58/42/573115842.db2.gz	XBJLPZFRLRKLPA-UHFFFAOYSA-N	0	0	148.187	0.431	10	30		ACEERN
CC(C)(C#N)C(N)=S	104643796	573115867	/nfs/dbraw/zinc/11/58/67/573115867.db2.gz	NEFVOLQKNBXDNS-UHFFFAOYSA-N	0	0	128.200	0.822	10	30		ACEERN
C[C@H]1C[C@@H]1CNN=Cc1c[nH]cn1	308268319	573116010	/nfs/dbraw/zinc/11/60/10/573116010.db2.gz	QTWGADAPKLHHMC-JGVFFNPUSA-N	0	0	178.239	0.989	10	30		ACEERN
CC(C)C(=O)C(C#N)C#N	88329507	573115933	/nfs/dbraw/zinc/11/59/33/573115933.db2.gz	KNQQKUWTZTVZPP-UHFFFAOYSA-N	0	0	136.154	0.875	10	30		ACEERN
CC[C@@](C)(F)[C@@H](N)C#N	104644472	573115951	/nfs/dbraw/zinc/11/59/51/573115951.db2.gz	CTIRFTLVBOWCQC-NTSWFWBYSA-N	0	0	130.166	0.975	10	30		ACEERN
Cc1nn(C)c(NC[C@H](C)O)c1C#N	82583618	573115970	/nfs/dbraw/zinc/11/59/70/573115970.db2.gz	JLSIDPPBAQDFRX-LURJTMIESA-N	0	0	194.238	0.393	10	30		ACEERN
C[C@H](C#N)SC(N)=O	104646814	573116048	/nfs/dbraw/zinc/11/60/48/573116048.db2.gz	WZFXYMZKHKSQFA-GSVOUGTGSA-N	0	0	130.172	0.710	10	30		ACEERN
CCOC[C@@H]1CC[C@@H](C=O)O1	238287675	573116099	/nfs/dbraw/zinc/11/60/99/573116099.db2.gz	VFGWNKNOSOMKKZ-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)C(C#N)C#N	88329557	573116102	/nfs/dbraw/zinc/11/61/02/573116102.db2.gz	SWXWACUFINWGDG-VDTYLAMSSA-N	0	0	148.165	0.875	10	30		ACEERN
Cc1ccsc1C(N)=NN	88383584	573116156	/nfs/dbraw/zinc/11/61/56/573116156.db2.gz	YELZBHHVLXEALZ-UHFFFAOYSA-N	0	0	155.226	0.636	10	30		ACEERN
CCC(=O)NC1(/C(N)=N\O)CCCC1	88331488	573116184	/nfs/dbraw/zinc/11/61/84/573116184.db2.gz	WGXQBCJKQYFOGL-UHFFFAOYSA-N	0	0	199.254	0.572	10	30		ACEERN
CCOCC(N)=CC(C)=O	104647853	573119782	/nfs/dbraw/zinc/11/97/82/573119782.db2.gz	ZNGKUODKFPFDQF-DAXSKMNVSA-N	0	0	143.186	0.455	10	30		ACEERN
CCN[C@@](C)(C#N)CN1CC[C@@H](F)C1	689881325	573116224	/nfs/dbraw/zinc/11/62/24/573116224.db2.gz	CKXVLRNDGZDUMM-ZJUUUORDSA-N	0	0	199.273	0.922	10	30		ACEERN
C#C[C@@H](C)O[C@H]1OCCCC1=O	142059428	573116243	/nfs/dbraw/zinc/11/62/43/573116243.db2.gz	QUMCXVYPVYBKLV-VXNVDRBHSA-N	0	0	168.192	0.730	10	30		ACEERN
C=CCC1=C(OC)[C@@H](O)CC1=O	142040081	573116287	/nfs/dbraw/zinc/11/62/87/573116287.db2.gz	IHRCSNOROSCJGW-QMMMGPOBSA-N	0	0	168.192	0.797	10	30		ACEERN
CCc1nnc(CNCCC#N)o1	308273686	573116362	/nfs/dbraw/zinc/11/63/62/573116362.db2.gz	UIEGWFVTAHWRRL-UHFFFAOYSA-N	0	0	180.211	0.635	10	30		ACEERN
CCO/C=N/C(N)=O	104646035	573116363	/nfs/dbraw/zinc/11/63/63/573116363.db2.gz	ZWRYHYJNVWSPLU-ZZXKWVIFSA-N	0	0	116.120	0.130	10	30		ACEERN
CN[C@H](C#N)CCN1CC[C@H](F)C1	689881357	573116412	/nfs/dbraw/zinc/11/64/12/573116412.db2.gz	CLKRFFLPADYBPE-IUCAKERBSA-N	0	0	185.246	0.532	10	30		ACEERN
C[C@@H](C[C@@H](C)O)NC(=O)CCC=O	308266800	573116415	/nfs/dbraw/zinc/11/64/15/573116415.db2.gz	QDTYIBHNPAXVHC-JGVFFNPUSA-N	0	0	187.239	0.241	10	30		ACEERN
C=CCCC(=O)NO	142042867	573116448	/nfs/dbraw/zinc/11/64/48/573116448.db2.gz	BOTXYWRAALQTJT-UHFFFAOYSA-N	0	0	115.132	0.458	10	30		ACEERN
C[C@H](C#N)NC(=O)CC1(CO)CC1	308267961	573116456	/nfs/dbraw/zinc/11/64/56/573116456.db2.gz	QSTDYZXDGHZVSG-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
CCC(N)=NC(=O)NC	104646872	573116477	/nfs/dbraw/zinc/11/64/77/573116477.db2.gz	NESVDRPDCXLZJH-UHFFFAOYSA-N	0	0	129.163	0.093	10	30		ACEERN
CN(C(N)=O)C(C)(C)C#N	104643781	573116489	/nfs/dbraw/zinc/11/64/89/573116489.db2.gz	KODDBMMGLYZEDA-UHFFFAOYSA-N	0	0	141.174	0.299	10	30		ACEERN
C=CC[C@H](C)N1C[C@H](O)CO1	642844124	573116581	/nfs/dbraw/zinc/11/65/81/573116581.db2.gz	GDHRGCHPHMMUMI-YUMQZZPRSA-N	0	0	157.213	0.559	10	30		ACEERN
CC[C@H]1CC(=O)NC(=S)[C@H]1C#N	238287498	573116583	/nfs/dbraw/zinc/11/65/83/573116583.db2.gz	QNUJLWSWTDKCJR-WDSKDSINSA-N	0	0	182.248	1.000	10	30		ACEERN
C[C@H](C=O)n1cccn1	114745037	573116623	/nfs/dbraw/zinc/11/66/23/573116623.db2.gz	GVAMGQHVIXVDIP-ZCFIWIBFSA-N	0	0	124.143	0.643	10	30		ACEERN
C=C(COC)[C@@]1(O)CO[C@@H](C)C1	401816541	573125378	/nfs/dbraw/zinc/12/53/78/573125378.db2.gz	HPGHHKYYDIWUON-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
CCC(=O)C(C#N)C#N	88329573	573116694	/nfs/dbraw/zinc/11/66/94/573116694.db2.gz	PBARHCQLOWJLRE-UHFFFAOYSA-N	0	0	122.127	0.629	10	30		ACEERN
CCCCO/C(N)=N/O	104645280	573116753	/nfs/dbraw/zinc/11/67/53/573116753.db2.gz	ZXLIEDUTIUEXCQ-UHFFFAOYSA-N	0	0	132.163	0.507	10	30		ACEERN
C#CCCC(=O)NCC(C)(C)OC	308267631	573116905	/nfs/dbraw/zinc/11/69/05/573116905.db2.gz	QIFQUSWFGGEVEK-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
CN1CC(=O)Nc2cc(C#N)ccc21	142073575	573116958	/nfs/dbraw/zinc/11/69/58/573116958.db2.gz	QPHGEJNOCTUUEC-UHFFFAOYSA-N	0	0	187.202	0.947	10	30		ACEERN
CONC(C)(C)C#N	144010267	573116960	/nfs/dbraw/zinc/11/69/60/573116960.db2.gz	JWFHOYOLGQVAFI-UHFFFAOYSA-N	0	0	114.148	0.440	10	30		ACEERN
C=CCNc1c(F)c(F)n[n-]c1=O	142083887	573116995	/nfs/dbraw/zinc/11/69/95/573116995.db2.gz	JRSHIJGMVMBERK-UHFFFAOYSA-N	0	0	187.149	0.646	10	30		ACEERN
CCN(C)c1cncc(C#N)n1	259851308	573117069	/nfs/dbraw/zinc/11/70/69/573117069.db2.gz	ZOKLXWQIEQGJBS-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
C[C@@H](O)Cn1cc(C#N)cn1	307028881	573117181	/nfs/dbraw/zinc/11/71/81/573117181.db2.gz	LOXOLYUCGJFBJO-ZCFIWIBFSA-N	0	0	151.169	0.136	10	30		ACEERN
C[C@@H](CC#N)N1CCOC1=O	88282640	573117194	/nfs/dbraw/zinc/11/71/94/573117194.db2.gz	SXYWPJWSCHCXTF-LURJTMIESA-N	0	0	154.169	0.741	10	30		ACEERN
C[C@@H](C#N)SC(N)=O	104646812	573117211	/nfs/dbraw/zinc/11/72/11/573117211.db2.gz	WZFXYMZKHKSQFA-VKHMYHEASA-N	0	0	130.172	0.710	10	30		ACEERN
CC#Cc1cnccn1	144028181	573117237	/nfs/dbraw/zinc/11/72/37/573117237.db2.gz	NUKJPFHOEQRDDD-UHFFFAOYSA-N	0	0	118.139	0.848	10	30		ACEERN
COC(=O)[C@@H](C)[C@@H](C)C=O	114760477	573117651	/nfs/dbraw/zinc/11/76/51/573117651.db2.gz	VKGFAEUVFZRIMC-WDSKDSINSA-N	0	0	144.170	0.631	10	30		ACEERN
CON(C)C(=O)[C@H]1[C@@H](C=O)[C@H]1C(C)C	218535200	573117288	/nfs/dbraw/zinc/11/72/88/573117288.db2.gz	OEHCIMQLBDJNLN-YIZRAAEISA-N	0	0	199.250	0.723	10	30		ACEERN
C=C[C@@H](C)NC(=O)CCNC(C)=O	308267550	573117292	/nfs/dbraw/zinc/11/72/92/573117292.db2.gz	QLUMOQBLXVUEHJ-SSDOTTSWSA-N	0	0	184.239	0.203	10	30		ACEERN
CCOC(=O)C(=C=S)C(C)=O	238287274	573117655	/nfs/dbraw/zinc/11/76/55/573117655.db2.gz	SFBVYQNORGERBF-UHFFFAOYSA-N	0	0	172.205	0.664	10	30		ACEERN
CC/C(C)=N/OC(N)=O	104644679	573117360	/nfs/dbraw/zinc/11/73/60/573117360.db2.gz	UAWQMCPBZDCASH-QPJJXVBHSA-N	0	0	130.147	0.868	10	30		ACEERN
CC(=O)CCN(C)C(=O)[C@@H](C)C#N	308266842	573117400	/nfs/dbraw/zinc/11/74/00/573117400.db2.gz	QFLXJLXJTGBPFV-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
C#C[C@H](C)O[C@@H]1OCCCC1=O	142059213	573117411	/nfs/dbraw/zinc/11/74/11/573117411.db2.gz	QUMCXVYPVYBKLV-CBAPKCEASA-N	0	0	168.192	0.730	10	30		ACEERN
C[C@@H]1C[C@H]1CNN=Cc1c[nH]cn1	308268322	573117426	/nfs/dbraw/zinc/11/74/26/573117426.db2.gz	QTWGADAPKLHHMC-SFYZADRCSA-N	0	0	178.239	0.989	10	30		ACEERN
CC[C@@](C)(F)[C@H](N)C#N	104644462	573117486	/nfs/dbraw/zinc/11/74/86/573117486.db2.gz	CTIRFTLVBOWCQC-PHDIDXHHSA-N	0	0	130.166	0.975	10	30		ACEERN
CCOc1c(/C(N)=N/O)c(C)nn1C	82584097	573117525	/nfs/dbraw/zinc/11/75/25/573117525.db2.gz	GWOXADLVZUOTRN-UHFFFAOYSA-N	0	0	198.226	0.222	10	30		ACEERN
N#C[C@H](N)[C@H]1CCCOC1	82584705	573117881	/nfs/dbraw/zinc/11/78/81/573117881.db2.gz	ZLNRAKOWIWCPNE-BQBZGAKWSA-N	0	0	140.186	0.264	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N1CCCOCC1	128731044	573118013	/nfs/dbraw/zinc/11/80/13/573118013.db2.gz	DPXHGLMIGANQPB-VIFPVBQESA-N	0	0	198.266	0.139	10	30		ACEERN
N#CCSCC[N+](=O)[O-]	197088967	573118021	/nfs/dbraw/zinc/11/80/21/573118021.db2.gz	UIDZXHZMWXQTQD-UHFFFAOYSA-N	0	0	146.171	0.520	10	30		ACEERN
N#Cc1cccc(NN)c1O	306857053	573118031	/nfs/dbraw/zinc/11/80/31/573118031.db2.gz	ZILDYJMMRASJLH-UHFFFAOYSA-N	0	0	149.153	0.549	10	30		ACEERN
CCO[C@@H](C#N)CC=O	238287295	573118104	/nfs/dbraw/zinc/11/81/04/573118104.db2.gz	CFGJAAPIZAMJBK-ZCFIWIBFSA-N	0	0	127.143	0.504	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)N1CCCOCC1	128731263	573118124	/nfs/dbraw/zinc/11/81/24/573118124.db2.gz	DPXHGLMIGANQPB-SECBINFHSA-N	0	0	198.266	0.139	10	30		ACEERN
C[C@@H](O)C(=O)O[C@@H](C#N)C(C)(C)C	308266785	573118156	/nfs/dbraw/zinc/11/81/56/573118156.db2.gz	QDNAABBSWZPXMJ-RQJHMYQMSA-N	0	0	185.223	0.849	10	30		ACEERN
C[C@H](CC#N)N1CCOC1=O	88282641	573118163	/nfs/dbraw/zinc/11/81/63/573118163.db2.gz	SXYWPJWSCHCXTF-ZCFIWIBFSA-N	0	0	154.169	0.741	10	30		ACEERN
O=C1C=CC=C1O	114766569	573118301	/nfs/dbraw/zinc/11/83/01/573118301.db2.gz	SFCQDZQJQMRZSU-UHFFFAOYSA-N	0	0	96.085	0.567	10	30		ACEERN
CCc1noc(C#N)c1N	259331703	573118357	/nfs/dbraw/zinc/11/83/57/573118357.db2.gz	DPNREQGUBLBRKH-UHFFFAOYSA-N	0	0	137.142	0.691	10	30		ACEERN
CC(=O)CCN(C)C(=O)[C@H](C)C#N	308266841	573118431	/nfs/dbraw/zinc/11/84/31/573118431.db2.gz	QFLXJLXJTGBPFV-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
C=CC(=C)CCC(N)=O	104648015	573118529	/nfs/dbraw/zinc/11/85/29/573118529.db2.gz	OJACXLQTXBAHDJ-UHFFFAOYSA-N	0	0	125.171	0.994	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)[C@H](C)O	308267469	573118533	/nfs/dbraw/zinc/11/85/33/573118533.db2.gz	QJQWFVRMMZVLQO-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C#CCCNC(=O)[C@H](O)C(C)(C)C	308268409	573118618	/nfs/dbraw/zinc/11/86/18/573118618.db2.gz	QVLHAWVOWHCWHV-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
O=CCN1CCCN(C2CCC2)C1=O	214851879	573118682	/nfs/dbraw/zinc/11/86/82/573118682.db2.gz	ZZJYCDHCABGUSV-UHFFFAOYSA-N	0	0	196.250	0.866	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cnns1	88324383	573118739	/nfs/dbraw/zinc/11/87/39/573118739.db2.gz	BEWSJUJVYGMFIZ-UHFFFAOYSA-N	0	0	196.235	0.570	10	30		ACEERN
CCC(=O)N=C(N)SC	104649270	573118759	/nfs/dbraw/zinc/11/87/59/573118759.db2.gz	NHBXRAGRRRMURV-UHFFFAOYSA-N	0	0	146.215	0.601	10	30		ACEERN
Cc1cc(=O)n(CCC=O)c(C)n1	82599113	573118768	/nfs/dbraw/zinc/11/87/68/573118768.db2.gz	VKLCYVUOPOHVDS-UHFFFAOYSA-N	0	0	180.207	0.449	10	30		ACEERN
C[C@H](CC#N)NC(=O)CN1CCC1	308267901	573118788	/nfs/dbraw/zinc/11/87/88/573118788.db2.gz	QPEBSHJAQYWOCL-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C=CCO[C@H](C)CNC(=O)[C@H](C)O	308267468	573118864	/nfs/dbraw/zinc/11/88/64/573118864.db2.gz	QJQWFVRMMZVLQO-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cn1cccn1	308267963	573118936	/nfs/dbraw/zinc/11/89/36/573118936.db2.gz	QSYARDISRGUTRB-MRVPVSSYSA-N	0	0	178.191	0.448	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)CCC=O	308266802	573118948	/nfs/dbraw/zinc/11/89/48/573118948.db2.gz	QDTYIBHNPAXVHC-YUMQZZPRSA-N	0	0	187.239	0.241	10	30		ACEERN
C[C@H]1C[C@H]1CNN=Cc1c[nH]cn1	308268325	573119012	/nfs/dbraw/zinc/11/90/12/573119012.db2.gz	QTWGADAPKLHHMC-YUMQZZPRSA-N	0	0	178.239	0.989	10	30		ACEERN
C[C@H](O)C(=O)O[C@@H](C#N)C(C)(C)C	308266782	573119046	/nfs/dbraw/zinc/11/90/46/573119046.db2.gz	QDNAABBSWZPXMJ-BQBZGAKWSA-N	0	0	185.223	0.849	10	30		ACEERN
CC(=N)NN=CC=CC=NNC(C)=N	308266479	573119080	/nfs/dbraw/zinc/11/90/80/573119080.db2.gz	SWAJIDZXGNGJKN-ZZNYLOSRSA-N	0	0	194.242	0.268	10	30		ACEERN
CC[C@@](C)(C#N)NNC(N)=S	238288448	573119099	/nfs/dbraw/zinc/11/90/99/573119099.db2.gz	YSMHXOPSXJXZDB-LURJTMIESA-N	0	0	172.257	0.016	10	30		ACEERN
C[C@@H]([C@@H](C)O)n1cc(C#N)cn1	306399051	573119209	/nfs/dbraw/zinc/11/92/09/573119209.db2.gz	LXJDXYFLJCDIFL-NKWVEPMBSA-N	0	0	165.196	0.697	10	30		ACEERN
CC(C)([NH3+])[C@H](S)C(=O)[O-]	104650765	573119234	/nfs/dbraw/zinc/11/92/34/573119234.db2.gz	DJSARZANLAWLTP-GSVOUGTGSA-N	0	0	149.215	0.107	10	30		ACEERN
CCOC[C@@H]1CC[C@H](C=O)O1	238287720	573119255	/nfs/dbraw/zinc/11/92/55/573119255.db2.gz	VFGWNKNOSOMKKZ-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H](C#N)NC(=O)CC1(CO)CC1	308267962	573119340	/nfs/dbraw/zinc/11/93/40/573119340.db2.gz	QSTDYZXDGHZVSG-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@@H](O)C(=O)O[C@H](C#N)C(C)(C)C	308266784	573119365	/nfs/dbraw/zinc/11/93/65/573119365.db2.gz	QDNAABBSWZPXMJ-RNFRBKRXSA-N	0	0	185.223	0.849	10	30		ACEERN
COc1cc(CCO)cc(C#N)c1O	257947746	573119380	/nfs/dbraw/zinc/11/93/80/573119380.db2.gz	AOVPGSUNJURSDN-UHFFFAOYSA-N	0	0	193.202	0.807	10	30		ACEERN
O=CCN1CCN(C2CCCC2)C1=O	214851950	573119382	/nfs/dbraw/zinc/11/93/82/573119382.db2.gz	QSRVCSTUEBMGSM-UHFFFAOYSA-N	0	0	196.250	0.866	10	30		ACEERN
C[C@@H](O)C[C@@H](C)NC(=O)CCC=O	308266799	573119534	/nfs/dbraw/zinc/11/95/34/573119534.db2.gz	QDTYIBHNPAXVHC-HTQZYQBOSA-N	0	0	187.239	0.241	10	30		ACEERN
C=C1[C@@H](O)C[C@@H]2O[C@H](C)OC[C@@H]12	144002275	573119542	/nfs/dbraw/zinc/11/95/42/573119542.db2.gz	SSRVXBXRCOKEDH-XGEHTFHBSA-N	0	0	170.208	0.685	10	30		ACEERN
COC(=O)[C@H](C)[C@@H](C)C=O	114760478	573119552	/nfs/dbraw/zinc/11/95/52/573119552.db2.gz	VKGFAEUVFZRIMC-NTSWFWBYSA-N	0	0	144.170	0.631	10	30		ACEERN
Cc1nn(CCC#N)c2[nH]nc(N)c12	82608607	573119638	/nfs/dbraw/zinc/11/96/38/573119638.db2.gz	AGYRCWABQHMJCE-UHFFFAOYSA-N	0	0	190.210	0.564	10	30		ACEERN
CCCC12COC(C=O)(OC1)OC2	143996016	573119678	/nfs/dbraw/zinc/11/96/78/573119678.db2.gz	DXQXRQFCQCLHPP-UHFFFAOYSA-N	0	0	186.207	0.703	10	30		ACEERN
COC(=O)[C@@H](C)[C@H](C)C=O	114760480	573119708	/nfs/dbraw/zinc/11/97/08/573119708.db2.gz	VKGFAEUVFZRIMC-RITPCOANSA-N	0	0	144.170	0.631	10	30		ACEERN
C#Cc1nc2c(N)ncnc2n1CC	238288097	573119724	/nfs/dbraw/zinc/11/97/24/573119724.db2.gz	AZRUGQVPCIZUAB-UHFFFAOYSA-N	0	0	187.206	0.410	10	30		ACEERN
N#CCC(=O)n1ccnc1	114761496	573119831	/nfs/dbraw/zinc/11/98/31/573119831.db2.gz	RCHSRGPFTADKBA-UHFFFAOYSA-N	0	0	135.126	0.437	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C1CC(C)C1	308267221	573120481	/nfs/dbraw/zinc/12/04/81/573120481.db2.gz	QGMDSZMHXPFVAD-HACHORDNSA-N	0	0	183.251	0.696	10	30		ACEERN
CC[C@H]1CC(=O)NC(=S)[C@@H]1C#N	238287490	573120066	/nfs/dbraw/zinc/12/00/66/573120066.db2.gz	QNUJLWSWTDKCJR-NTSWFWBYSA-N	0	0	182.248	1.000	10	30		ACEERN
CC/C(=N\C(=O)NC)NC(=O)NC	238280464	573120648	/nfs/dbraw/zinc/12/06/48/573120648.db2.gz	VZPBGQJBQOQYQF-UHFFFAOYSA-N	0	0	186.215	0.063	10	30		ACEERN
O=CCCN1CCN(C2CCC2)C1=O	214852014	573120258	/nfs/dbraw/zinc/12/02/58/573120258.db2.gz	JXMBLZXVHIDVQQ-UHFFFAOYSA-N	0	0	196.250	0.866	10	30		ACEERN
Cc1cc(=O)n(C[C@H]2CO2)c(C)n1	82599001	573120334	/nfs/dbraw/zinc/12/03/34/573120334.db2.gz	UBDNQAOFZGOXCR-QMMMGPOBSA-N	0	0	180.207	0.259	10	30		ACEERN
CC(C)n1nnc(C#N)c1N	642845840	573120369	/nfs/dbraw/zinc/12/03/69/573120369.db2.gz	DVCPTRZJERCCQE-UHFFFAOYSA-N	0	0	151.173	0.313	10	30		ACEERN
N#CC(=O)c1ccc2[nH]c(=O)oc2c1	259331166	573120436	/nfs/dbraw/zinc/12/04/36/573120436.db2.gz	YKYDDHVOSDLOSL-UHFFFAOYSA-N	0	0	188.142	0.827	10	30		ACEERN
CCNC(=O)N=C(N)CC	104650857	573120441	/nfs/dbraw/zinc/12/04/41/573120441.db2.gz	VXNVYFZBCQNAGR-UHFFFAOYSA-N	0	0	143.190	0.483	10	30		ACEERN
COc1cc(C#N)nn1C	259859782	573120620	/nfs/dbraw/zinc/12/06/20/573120620.db2.gz	SDQJLZLEJVMCHB-UHFFFAOYSA-N	0	0	137.142	0.300	10	30		ACEERN
CCNC(=O)/C=C/[C@H]1O[C@@H]1C	238281229	573120674	/nfs/dbraw/zinc/12/06/74/573120674.db2.gz	ZKDWTBQDKHYGKX-XIMOZBJHSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@@H](O)CNC(=O)OCC	257948824	573120680	/nfs/dbraw/zinc/12/06/80/573120680.db2.gz	FJRVGXMCUQQJGJ-ZCFIWIBFSA-N	0	0	159.185	0.279	10	30		ACEERN
CC(=O)/C=C(\N)CC#N	104650880	573120754	/nfs/dbraw/zinc/12/07/54/573120754.db2.gz	VLFLIBOESVENGT-XQRVVYSFSA-N	0	0	124.143	0.332	10	30		ACEERN
Cc1cc(=O)n(C[C@@H]2CO2)c(C)n1	82598999	573121229	/nfs/dbraw/zinc/12/12/29/573121229.db2.gz	UBDNQAOFZGOXCR-MRVPVSSYSA-N	0	0	180.207	0.259	10	30		ACEERN
NC(=S)SCCC=O	104647504	573120983	/nfs/dbraw/zinc/12/09/83/573120983.db2.gz	AWKBMLMHPXRWRZ-UHFFFAOYSA-N	0	0	149.240	0.552	10	30		ACEERN
C[C@@H](C=O)n1cccn1	114745035	573121051	/nfs/dbraw/zinc/12/10/51/573121051.db2.gz	GVAMGQHVIXVDIP-LURJTMIESA-N	0	0	124.143	0.643	10	30		ACEERN
C#C[C@H](O)c1c(Cl)cnn1C	642845763	573121083	/nfs/dbraw/zinc/12/10/83/573121083.db2.gz	AXZMGSWTECZKOP-LURJTMIESA-N	0	0	169.591	0.165	10	30		ACEERN
Nc1[nH+]c(/C=N/[O-])cs1	104650627	573121136	/nfs/dbraw/zinc/12/11/36/573121136.db2.gz	ICAUULWGDBDUDY-LZCJLJQNSA-N	0	0	143.171	0.533	10	30		ACEERN
CCN(CC)OC(N)=O	104650773	573121275	/nfs/dbraw/zinc/12/12/75/573121275.db2.gz	BPGQTSAFYZHWHB-UHFFFAOYSA-N	0	0	132.163	0.339	10	30		ACEERN
C=C[C@H](O)CNC(=O)OCC	257948819	573121291	/nfs/dbraw/zinc/12/12/91/573121291.db2.gz	FJRVGXMCUQQJGJ-LURJTMIESA-N	0	0	159.185	0.279	10	30		ACEERN
C=CC[C@H](NN)[C@H]1CSCCO1	128750539	573121341	/nfs/dbraw/zinc/12/13/41/573121341.db2.gz	DYFCHWXRPVLCKA-JGVFFNPUSA-N	0	0	188.296	0.526	10	30		ACEERN
CC(=O)C1=C(N)CCC1	104651005	573122261	/nfs/dbraw/zinc/12/22/61/573122261.db2.gz	YUNDPHKRHPMSME-UHFFFAOYSA-N	0	0	125.171	0.972	10	30		ACEERN
C=CCNC(=O)NO[C@H]1CCOC1	308268980	573121986	/nfs/dbraw/zinc/12/19/86/573121986.db2.gz	QZJXMUDGSXDCDX-ZETCQYMHSA-N	0	0	186.211	0.192	10	30		ACEERN
C#CCN(C)C(=O)C[C@@H](O)C(C)C	308268485	573122009	/nfs/dbraw/zinc/12/20/09/573122009.db2.gz	QXUWOMQTYPATQL-SECBINFHSA-N	0	0	183.251	0.485	10	30		ACEERN
COC(N)=CC(=O)C(C)C	104650914	573122014	/nfs/dbraw/zinc/12/20/14/573122014.db2.gz	VWGJIRNUQLUJIS-QPJJXVBHSA-N	0	0	143.186	0.658	10	30		ACEERN
CN1CC(n2nccc2C#N)C1	221190035	573122091	/nfs/dbraw/zinc/12/20/91/573122091.db2.gz	ADXIVZBUEWDANV-UHFFFAOYSA-N	0	0	162.196	0.241	10	30		ACEERN
N#CCCn1cnccc1=O	82599030	573122099	/nfs/dbraw/zinc/12/20/99/573122099.db2.gz	WBVJHNRGZKTARW-UHFFFAOYSA-N	0	0	149.153	0.157	10	30		ACEERN
CC(C)C/C(=N/O)C(N)=O	104649795	573122215	/nfs/dbraw/zinc/12/22/15/573122215.db2.gz	JMUZHOZLEXJUTQ-YVMONPNESA-N	0	0	144.174	0.348	10	30		ACEERN
Cc1cc(=O)n(CC#N)c(C)n1	82599027	573122242	/nfs/dbraw/zinc/12/22/42/573122242.db2.gz	CZLSUTZQMDLENU-UHFFFAOYSA-N	0	0	163.180	0.384	10	30		ACEERN
C[C@H](CC#N)CCC(N)=O	104650834	573122256	/nfs/dbraw/zinc/12/22/56/573122256.db2.gz	HTWMQKSXNLLZIG-LURJTMIESA-N	0	0	140.186	0.802	10	30		ACEERN
O=C1C=COC1=CO	198673678	573122474	/nfs/dbraw/zinc/12/24/74/573122474.db2.gz	ZSSJYNXYCHJNPD-HWKANZROSA-N	0	0	112.084	0.499	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)CCC=O	308274506	573122637	/nfs/dbraw/zinc/12/26/37/573122637.db2.gz	URNREPZBPUFKPY-QMMMGPOBSA-N	0	0	187.239	0.195	10	30		ACEERN
C#CCC(C)(C)OC(N)=O	104650790	573122656	/nfs/dbraw/zinc/12/26/56/573122656.db2.gz	CZNJRRGJWXHZHV-UHFFFAOYSA-N	0	0	141.170	0.884	10	30		ACEERN
CNC(=O)[C@H]1CCCN1C[C@H](C)C#N	88442184	573122658	/nfs/dbraw/zinc/12/26/58/573122658.db2.gz	UQYLHNBABNGTOX-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
CC[C@]1(O)C=CC(=O)[C@H](C)O1	238280616	573122682	/nfs/dbraw/zinc/12/26/82/573122682.db2.gz	VLWQANDCTPLJFS-POYBYMJQSA-N	0	0	156.181	0.629	10	30		ACEERN
CC[C@]1(O)C=CC(=O)CO1	238280462	573122730	/nfs/dbraw/zinc/12/27/30/573122730.db2.gz	ZLOYADYIITUTGH-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@@H](O)CCN(C)C(=O)CCC=O	308274505	573122762	/nfs/dbraw/zinc/12/27/62/573122762.db2.gz	URNREPZBPUFKPY-MRVPVSSYSA-N	0	0	187.239	0.195	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N	128745246	573122848	/nfs/dbraw/zinc/12/28/48/573122848.db2.gz	PACOFUXEXFIPRT-DTWKUNHWSA-N	0	0	193.250	0.098	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)N(C)[C@@H](C)CC#N	128746560	573122864	/nfs/dbraw/zinc/12/28/64/573122864.db2.gz	TWJNWQQSKVECRA-IUCAKERBSA-N	0	0	195.266	0.650	10	30		ACEERN
C#CCN(C)C(=O)C[C@H](O)C(C)C	308268487	573122865	/nfs/dbraw/zinc/12/28/65/573122865.db2.gz	QXUWOMQTYPATQL-VIFPVBQESA-N	0	0	183.251	0.485	10	30		ACEERN
C[C@H]1OCC[C@@H]1NC(=O)CCS	235717705	573122931	/nfs/dbraw/zinc/12/29/31/573122931.db2.gz	PRBMBGOBJDMSNL-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(N)=CC(=O)CCC(=O)C=C(C)N	308268835	573122964	/nfs/dbraw/zinc/12/29/64/573122964.db2.gz	PFKLGWVAMKWMJR-SFECMWDFSA-N	0	0	196.250	0.630	10	30		ACEERN
C[C@H](C#N)Cn1cnccc1=O	82599034	573122990	/nfs/dbraw/zinc/12/29/90/573122990.db2.gz	VHXYLZIYXFIOMK-SSDOTTSWSA-N	0	0	163.180	0.403	10	30		ACEERN
C#C[C@@](C)(O)[C@@](C)(CC)CO	238291518	573122993	/nfs/dbraw/zinc/12/29/93/573122993.db2.gz	YNFQQSBITZFVGI-DTWKUNHWSA-N	0	0	156.225	0.779	10	30		ACEERN
CN1CC(=O)Nc2c1coc2C#N	259335412	573123001	/nfs/dbraw/zinc/12/30/01/573123001.db2.gz	LGRFMJRMUJTEKI-UHFFFAOYSA-N	0	0	177.163	0.540	10	30		ACEERN
COc1cc(O)c(CCO)cc1C#N	257947713	573123026	/nfs/dbraw/zinc/12/30/26/573123026.db2.gz	ANZQXPNZUKFHPS-UHFFFAOYSA-N	0	0	193.202	0.807	10	30		ACEERN
C=C(COC)[C@]1(O)CO[C@H](C)C1	401816544	573123186	/nfs/dbraw/zinc/12/31/86/573123186.db2.gz	HPGHHKYYDIWUON-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
C#C[C@@H](O)c1c(Cl)cnn1C	642845764	573123187	/nfs/dbraw/zinc/12/31/87/573123187.db2.gz	AXZMGSWTECZKOP-ZCFIWIBFSA-N	0	0	169.591	0.165	10	30		ACEERN
Nc1ccc(C=NN2CCNC2=O)o1	308268778	573123190	/nfs/dbraw/zinc/12/31/90/573123190.db2.gz	ORDQZPBVOSDLPB-UHFFFAOYSA-N	0	0	194.194	0.221	10	30		ACEERN
COC[C@@H](C)C=NN1CCCC1=O	308274342	573123254	/nfs/dbraw/zinc/12/32/54/573123254.db2.gz	URRCTQRCQFSJAQ-QMMMGPOBSA-N	0	0	184.239	0.877	10	30		ACEERN
C=C[C@](O)(CC)CO	238299470	573123275	/nfs/dbraw/zinc/12/32/75/573123275.db2.gz	CFQQYRKGKUUGRW-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
C[C@@H](C#N)Cn1cnccc1=O	82599036	573123349	/nfs/dbraw/zinc/12/33/49/573123349.db2.gz	VHXYLZIYXFIOMK-ZETCQYMHSA-N	0	0	163.180	0.403	10	30		ACEERN
C#CCC[NH2+]CCOCCC(=O)[O-]	308274931	573123428	/nfs/dbraw/zinc/12/34/28/573123428.db2.gz	VBHNPLGTJCSMQJ-UHFFFAOYSA-N	0	0	185.223	0.091	10	30		ACEERN
CNC(=O)[C@H]1CCCN1[C@H](C)CC#N	88442187	573125383	/nfs/dbraw/zinc/12/53/83/573125383.db2.gz	ULULLALYJQIGCU-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CC[C@H](NN)[C@@H]1CSCCO1	128750152	573123529	/nfs/dbraw/zinc/12/35/29/573123529.db2.gz	DYFCHWXRPVLCKA-YUMQZZPRSA-N	0	0	188.296	0.526	10	30		ACEERN
C=CCNC(=O)NO[C@@H]1CCOC1	308268979	573123545	/nfs/dbraw/zinc/12/35/45/573123545.db2.gz	QZJXMUDGSXDCDX-SSDOTTSWSA-N	0	0	186.211	0.192	10	30		ACEERN
CC[C@]1(O)C(=O)C[C@H](C)C[C@@H]1C=O	238280839	573123555	/nfs/dbraw/zinc/12/35/55/573123555.db2.gz	BHYQAROJXUDCNS-NQMVMOMDSA-N	0	0	184.235	0.942	10	30		ACEERN
CCC1=C(C)/C(=N\O)NC1=O	238288767	573123578	/nfs/dbraw/zinc/12/35/78/573123578.db2.gz	HDLZAWZNBYTEQG-UHFFFAOYSA-N	0	0	154.169	0.630	10	30		ACEERN
C=C=CC(=O)C=C(C)N	104652297	573123618	/nfs/dbraw/zinc/12/36/18/573123618.db2.gz	MNOMTCGBBFPWPC-AATRIKPKSA-N	0	0	123.155	0.441	10	30		ACEERN
C=CC[C@@H](NN)[C@@H]1CSCCO1	128750336	573123668	/nfs/dbraw/zinc/12/36/68/573123668.db2.gz	DYFCHWXRPVLCKA-SFYZADRCSA-N	0	0	188.296	0.526	10	30		ACEERN
Cc1cc(=O)n(CC=O)c(C)n1	82599126	573123686	/nfs/dbraw/zinc/12/36/86/573123686.db2.gz	QVCVBJDJJWVQMJ-UHFFFAOYSA-N	0	0	166.180	0.059	10	30		ACEERN
CC[C@H](C#CCO)OC	238287252	573123730	/nfs/dbraw/zinc/12/37/30/573123730.db2.gz	HUFIXOHPOREZLW-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C[C@H](O)CN(C)C(=O)C[C@@H](C)C#N	308274411	573123752	/nfs/dbraw/zinc/12/37/52/573123752.db2.gz	UMTXTJRCOMWQCF-SFYZADRCSA-N	0	0	184.239	0.375	10	30		ACEERN
C[C@](N)(C#N)CC(=N)C#N	104653029	573123760	/nfs/dbraw/zinc/12/37/60/573123760.db2.gz	IMTFVNMRMRHVDL-ZCFIWIBFSA-N	0	0	136.158	0.161	10	30		ACEERN
C#C[C@@H](NN)[C@@H](CCC)OC	123681534	573123775	/nfs/dbraw/zinc/12/37/75/573123775.db2.gz	YFUDDJSAMRTBCA-HTQZYQBOSA-N	0	0	156.229	0.267	10	30		ACEERN
C=CCN(CC)C(=O)COC1C[NH2+]C1	308884338	573123812	/nfs/dbraw/zinc/12/38/12/573123812.db2.gz	RWPOHAGIRORNME-UHFFFAOYSA-N	0	0	198.266	0.009	10	30		ACEERN
C/C(=N\C(N)=O)N(C)C	104651738	573123886	/nfs/dbraw/zinc/12/38/86/573123886.db2.gz	NGOALSNIKLHRRV-QPJJXVBHSA-N	0	0	129.163	0.045	10	30		ACEERN
C#C[C@](C)(CC)N/C(=N/O)C(C)=O	238288885	573123906	/nfs/dbraw/zinc/12/39/06/573123906.db2.gz	TUXYMOUUGKTCQV-SECBINFHSA-N	0	0	182.223	0.755	10	30		ACEERN
C[C@@H](C#N)CNC1COC(C)(C)OC1	235478191	573123932	/nfs/dbraw/zinc/12/39/32/573123932.db2.gz	LHDFGKVBQHAQTD-QMMMGPOBSA-N	0	0	198.266	0.887	10	30		ACEERN
N[C@H](C=O)c1ccc2c(c1)CCO2	259337227	573123955	/nfs/dbraw/zinc/12/39/55/573123955.db2.gz	LLEQEWVZGFVDPK-SECBINFHSA-N	0	0	177.203	0.820	10	30		ACEERN
C=C(OC)[C@H]1NC(=O)[C@H]1CC	238280573	573123967	/nfs/dbraw/zinc/12/39/67/573123967.db2.gz	PCHXIEOJHNFZLH-NKWVEPMBSA-N	0	0	155.197	0.671	10	30		ACEERN
C[C@](N)(C#N)CC#N	104652983	573123986	/nfs/dbraw/zinc/12/39/86/573123986.db2.gz	HGTNBIAMYLMXCU-RXMQYKEDSA-N	0	0	109.132	0.141	10	30		ACEERN
C[C@@H](CO)CNN=C[C@H]1CCOC1	308274972	573124033	/nfs/dbraw/zinc/12/40/33/573124033.db2.gz	UUBIOEGDDMGREH-RKDXNWHRSA-N	0	0	186.255	0.227	10	30		ACEERN
CC[C@H](C)[C@@H](O)C#CC(C)=O	238298862	573124235	/nfs/dbraw/zinc/12/42/35/573124235.db2.gz	VVENMQABDMSILE-CBAPKCEASA-N	0	0	154.209	0.986	10	30		ACEERN
C=C(COC)[C@@]1(O)CO[C@H](C)C1	401816530	573124446	/nfs/dbraw/zinc/12/44/46/573124446.db2.gz	HPGHHKYYDIWUON-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@H]1CC[C@H](CO)CN1[C@H](C)C#N	688715527	573124462	/nfs/dbraw/zinc/12/44/62/573124462.db2.gz	FKZGXGRINDIPAN-AEJSXWLSSA-N	0	0	182.267	0.991	10	30		ACEERN
O=C(Cc1cccc(O)c1O)NO	144090877	573124536	/nfs/dbraw/zinc/12/45/36/573124536.db2.gz	BNSLZLYXBBMDJW-UHFFFAOYSA-N	0	0	183.163	0.146	10	30		ACEERN
C[C@H](C#N)N1C[C@H](CO)CC[C@H]1C	688715533	573124556	/nfs/dbraw/zinc/12/45/56/573124556.db2.gz	FKZGXGRINDIPAN-OPRDCNLKSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@](N)(C#N)CC(=N)C#N	104653034	573124582	/nfs/dbraw/zinc/12/45/82/573124582.db2.gz	IMTFVNMRMRHVDL-LURJTMIESA-N	0	0	136.158	0.161	10	30		ACEERN
CC[C@]1(O)C=CC(=O)[C@@H](C)O1	238280665	573124637	/nfs/dbraw/zinc/12/46/37/573124637.db2.gz	VLWQANDCTPLJFS-HTRCEHHLSA-N	0	0	156.181	0.629	10	30		ACEERN
CC(=O)C=C(O)C=C(C)N	104652415	573124744	/nfs/dbraw/zinc/12/47/44/573124744.db2.gz	SNQADVFYKKQECQ-HYXAFXHYSA-N	0	0	141.170	0.397	10	30		ACEERN
COC(=O)[C@H]1CCN([C@@H](C)CC#N)C1	88389858	573124854	/nfs/dbraw/zinc/12/48/54/573124854.db2.gz	PIYOHJLSOJDDDX-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CN1CC(n2ccnc2C#N)C1	221189640	573124862	/nfs/dbraw/zinc/12/48/62/573124862.db2.gz	CEKDEVGFXNKRBQ-UHFFFAOYSA-N	0	0	162.196	0.241	10	30		ACEERN
CC(C)[C@@H]([NH2+][C@H](C)CC#N)C(=O)[O-]	238792375	573124923	/nfs/dbraw/zinc/12/49/23/573124923.db2.gz	FQBDMRDCLPDQKL-HTQZYQBOSA-N	0	0	184.239	0.987	10	30		ACEERN
C[C@@](N)(C#N)CC#N	104652986	573125004	/nfs/dbraw/zinc/12/50/04/573125004.db2.gz	HGTNBIAMYLMXCU-YFKPBYRVSA-N	0	0	109.132	0.141	10	30		ACEERN
C#CC[C@@H](C)[NH2+]Cc1ccnn1C	128856417	573125058	/nfs/dbraw/zinc/12/50/58/573125058.db2.gz	RZLQQJATZADQIM-SECBINFHSA-N	0	0	177.251	0.922	10	30		ACEERN
C#C[C@H](O)/C=C/C(=O)OCC	238281122	573125062	/nfs/dbraw/zinc/12/50/62/573125062.db2.gz	WFTDYKFCGKPQAX-XPPMVYLVSA-N	0	0	154.165	0.100	10	30		ACEERN
C=C([S-])NC(C)=[NH2+]	104653095	573125106	/nfs/dbraw/zinc/12/51/06/573125106.db2.gz	KODRFGLASQZDFI-UHFFFAOYSA-N	0	0	116.189	0.711	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)OCC=C	308270070	573125461	/nfs/dbraw/zinc/12/54/61/573125461.db2.gz	ROOLJHDHFOCVTA-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCCNC(=O)[C@H](C)OCC=C	308270071	573125314	/nfs/dbraw/zinc/12/53/14/573125314.db2.gz	ROOLJHDHFOCVTA-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
CNC(=O)[C@H]1CCCN1C[C@@H](C)C#N	88442185	573125316	/nfs/dbraw/zinc/12/53/16/573125316.db2.gz	UQYLHNBABNGTOX-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
Nc1ccc(C=NN2CCCC2=O)o1	308270113	573125582	/nfs/dbraw/zinc/12/55/82/573125582.db2.gz	UIHHPVHBRQLQJP-UHFFFAOYSA-N	0	0	193.206	0.818	10	30		ACEERN
Cc1cn(C)nc1C(=O)N(C)CC#N	259601261	573125732	/nfs/dbraw/zinc/12/57/32/573125732.db2.gz	HUBPFFSFOPHPSJ-UHFFFAOYSA-N	0	0	192.222	0.324	10	30		ACEERN
C=CCO[C@H](O)COCC	238287304	573125846	/nfs/dbraw/zinc/12/58/46/573125846.db2.gz	OHXDPTVROFBHAT-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
CCC(C)N=NC(=N)c1cnccn1	308277392	573126117	/nfs/dbraw/zinc/12/61/17/573126117.db2.gz	QOMGNDHCNFQTLB-UHFFFAOYSA-N	0	0	191.238	0.968	10	30		ACEERN
CC(=O)/C(=N\[O-])C(C)(C)[NH3+]	104652250	573128256	/nfs/dbraw/zinc/12/82/56/573128256.db2.gz	QSALAICRGSQEFR-VMPITWQZSA-N	0	0	144.174	0.143	10	30		ACEERN
C=C(CC)[C@H](N)C#N	104652990	573126164	/nfs/dbraw/zinc/12/61/64/573126164.db2.gz	FJAQQQDAQRGHQF-ZCFIWIBFSA-N	0	0	110.160	0.803	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C)C#N	308272971	573126217	/nfs/dbraw/zinc/12/62/17/573126217.db2.gz	TVAOAFXQXJEDBP-SECBINFHSA-N	0	0	174.203	0.241	10	30		ACEERN
C=CCO[C@H]1CCN(C(=O)NC)C1	308271960	573128262	/nfs/dbraw/zinc/12/82/62/573128262.db2.gz	SMBOLBUEEJJAJN-QMMMGPOBSA-N	0	0	184.239	0.603	10	30		ACEERN
CC(C)[C@H](O)CC(=O)N[C@@H](C)C#N	308273405	573126265	/nfs/dbraw/zinc/12/62/65/573126265.db2.gz	UBRKEBITBMVNTN-JGVFFNPUSA-N	0	0	184.239	0.422	10	30		ACEERN
C(=NO[C@@H]1CCOC1)c1ncc[nH]1	308272442	573126282	/nfs/dbraw/zinc/12/62/82/573126282.db2.gz	SVOCRLYTGXZOTL-SSDOTTSWSA-N	0	0	181.195	0.549	10	30		ACEERN
C=C[C@@H]1[C@@H](O)OC=C2C(=O)OCC[C@@H]21	142092513	573126304	/nfs/dbraw/zinc/12/63/04/573126304.db2.gz	HBAKFDGYROBYSH-OOZYFLPDSA-N	0	0	196.202	0.584	10	30		ACEERN
C/C(CF)=N\NC(N)=S	104653795	573126451	/nfs/dbraw/zinc/12/64/51/573126451.db2.gz	XJAFEZACBOHATM-XVNBXDOJSA-N	0	0	149.194	0.165	10	30		ACEERN
CCc1ncc(C#N)c(C(=O)OC)n1	238281894	573126508	/nfs/dbraw/zinc/12/65/08/573126508.db2.gz	KMPGTFUBNAZNMZ-UHFFFAOYSA-N	0	0	191.190	0.697	10	30		ACEERN
C=CCCC(=O)N[C@@H](C#N)COC	308277513	573126545	/nfs/dbraw/zinc/12/65/45/573126545.db2.gz	WHMQAUOESBYMMD-QMMMGPOBSA-N	0	0	182.223	0.607	10	30		ACEERN
CCC(N)=NC(=O)OC	104654332	573126556	/nfs/dbraw/zinc/12/65/56/573126556.db2.gz	QPVFXODOPVIZMM-UHFFFAOYSA-N	0	0	130.147	0.520	10	30		ACEERN
CN1CC(n2cc(C#N)cn2)C1	221189953	573126641	/nfs/dbraw/zinc/12/66/41/573126641.db2.gz	OMYREGLYCGEKLX-UHFFFAOYSA-N	0	0	162.196	0.241	10	30		ACEERN
C#C[C@@H](O)/C=C/C(=O)OCC	238281893	573126642	/nfs/dbraw/zinc/12/66/42/573126642.db2.gz	WFTDYKFCGKPQAX-WEWAHIQMSA-N	0	0	154.165	0.100	10	30		ACEERN
CCC[C@H]1C(=O)O[C@@H]1C=O	238281825	573126706	/nfs/dbraw/zinc/12/67/06/573126706.db2.gz	MPGGFVPNHIVATG-PHDIDXHHSA-N	0	0	142.154	0.527	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@H]1C(C)C	308272192	573126750	/nfs/dbraw/zinc/12/67/50/573126750.db2.gz	SKOOGVJIMIUXJG-DTWKUNHWSA-N	0	0	181.235	0.960	10	30		ACEERN
CN1CC(n2cncc2C#N)C1	221189714	573126835	/nfs/dbraw/zinc/12/68/35/573126835.db2.gz	NDEBBBOGMALNKA-UHFFFAOYSA-N	0	0	162.196	0.241	10	30		ACEERN
C#C[C@H](C)[NH2+]Cc1[nH]ccc1C(=O)[O-]	308502268	573126874	/nfs/dbraw/zinc/12/68/74/573126874.db2.gz	XBFIRYJRZAFIDP-ZETCQYMHSA-N	0	0	192.218	0.824	10	30		ACEERN
N#C[C@H]1CCN(C2CC2)C(=O)O1	259335979	573126896	/nfs/dbraw/zinc/12/68/96/573126896.db2.gz	NOVRNVCIXKHADX-SSDOTTSWSA-N	0	0	166.180	0.883	10	30		ACEERN
CCOC(=O)[C@@](Cl)(C#N)C=O	238282894	573126951	/nfs/dbraw/zinc/12/69/51/573126951.db2.gz	WBJAECVVCFBLKC-ZCFIWIBFSA-N	0	0	175.571	0.250	10	30		ACEERN
CCOC(=O)C#CCCCO	238282753	573127045	/nfs/dbraw/zinc/12/70/45/573127045.db2.gz	LEWGZIWHVJUFGW-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
NC1=CC(=O)CCCC1	104654718	573127047	/nfs/dbraw/zinc/12/70/47/573127047.db2.gz	KTMIOTRNZZPKMI-UHFFFAOYSA-N	0	0	125.171	0.972	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@H]1C(C)C	308272193	573128283	/nfs/dbraw/zinc/12/82/83/573128283.db2.gz	SKOOGVJIMIUXJG-IUCAKERBSA-N	0	0	181.235	0.960	10	30		ACEERN
CCn1ncc2c1[C@@H](C=O)C[C@H]2C=O	238281571	573127130	/nfs/dbraw/zinc/12/71/30/573127130.db2.gz	RTPJIZKNPQKRCM-JGVFFNPUSA-N	0	0	192.218	0.872	10	30		ACEERN
C[C@@H](O)CCNC(=O)C[C@@H](C)C#N	308272282	573127250	/nfs/dbraw/zinc/12/72/50/573127250.db2.gz	SREFIMCVCPRZTJ-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C=C(COCC)[C@@H](O)[C@H]1CCOC1	387522089	573127328	/nfs/dbraw/zinc/12/73/28/573127328.db2.gz	AAVUWAQFQIFREJ-VHSXEESVSA-N	0	0	186.251	0.977	10	30		ACEERN
CCO[C@H](C)OCC#CCO	238281460	573127350	/nfs/dbraw/zinc/12/73/50/573127350.db2.gz	CHHGLIALVOZEKZ-QMMMGPOBSA-N	0	0	158.197	0.381	10	30		ACEERN
Cn1c(C#N)cc2cncnc21	259335464	573127375	/nfs/dbraw/zinc/12/73/75/573127375.db2.gz	LHLGULQRNKKURR-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)CCO	308272238	573127458	/nfs/dbraw/zinc/12/74/58/573127458.db2.gz	SNBBBHMTAJBCIK-MRVPVSSYSA-N	0	0	184.239	0.080	10	30		ACEERN
C/C(=N\[O-])C(=O)C(C)(C)[NH3+]	104653556	573127517	/nfs/dbraw/zinc/12/75/17/573127517.db2.gz	MQPJGCLLWHEYQL-XBXARRHUSA-N	0	0	144.174	0.143	10	30		ACEERN
C#CCS(=O)(=O)c1ccc(N)cc1	144086521	573127529	/nfs/dbraw/zinc/12/75/29/573127529.db2.gz	OBADQLGPSLROEU-UHFFFAOYSA-N	0	0	195.243	0.676	10	30		ACEERN
COCC#CCC(=O)OC	258532749	573127552	/nfs/dbraw/zinc/12/75/52/573127552.db2.gz	NPLVDXOXDNPRQZ-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
CCn1ncc2c1[C@@H](C=O)C[C@@H]2C=O	238281519	573127594	/nfs/dbraw/zinc/12/75/94/573127594.db2.gz	RTPJIZKNPQKRCM-HTQZYQBOSA-N	0	0	192.218	0.872	10	30		ACEERN
C=CC[C@H](C(=O)[O-])[C@H](O)[C@H]([NH3+])CC=C	308272331	573127630	/nfs/dbraw/zinc/12/76/30/573127630.db2.gz	DIGQFHODTDHEML-YIZRAAEISA-N	0	0	199.250	0.528	10	30		ACEERN
C#C[C@@H](C)[NH2+]Cc1[nH]ccc1C(=O)[O-]	308502266	573127697	/nfs/dbraw/zinc/12/76/97/573127697.db2.gz	XBFIRYJRZAFIDP-SSDOTTSWSA-N	0	0	192.218	0.824	10	30		ACEERN
C=C(COCC)[C@H](O)[C@H]1CCOC1	387522088	573127710	/nfs/dbraw/zinc/12/77/10/573127710.db2.gz	AAVUWAQFQIFREJ-UWVGGRQHSA-N	0	0	186.251	0.977	10	30		ACEERN
CCn1ncc2c1[C@H](C=O)C[C@H]2C=O	238281556	573127784	/nfs/dbraw/zinc/12/77/84/573127784.db2.gz	RTPJIZKNPQKRCM-YUMQZZPRSA-N	0	0	192.218	0.872	10	30		ACEERN
C=C[C@@H]1CC1=O	114803293	573127868	/nfs/dbraw/zinc/12/78/68/573127868.db2.gz	LJXJPHICGRAZGP-SCSAIBSYSA-N	0	0	82.102	0.761	10	30		ACEERN
CC(C)=N[C@@H](C)C(N)=O	104652391	573127920	/nfs/dbraw/zinc/12/79/20/573127920.db2.gz	NORPSQNILRAQHV-YFKPBYRVSA-N	0	0	128.175	0.341	10	30		ACEERN
CCn1ncc2c1[C@H](C=O)C[C@@H]2C=O	238281504	573127942	/nfs/dbraw/zinc/12/79/42/573127942.db2.gz	RTPJIZKNPQKRCM-SFYZADRCSA-N	0	0	192.218	0.872	10	30		ACEERN
C[C@@H](C#N)COC(=O)C1CC(=O)C1	308272498	573128001	/nfs/dbraw/zinc/12/80/01/573128001.db2.gz	SSJPKEBRADNBKP-LURJTMIESA-N	0	0	181.191	0.668	10	30		ACEERN
C#C[C@](C)(O)[C@](C)(CC)CO	238281358	573128041	/nfs/dbraw/zinc/12/80/41/573128041.db2.gz	YNFQQSBITZFVGI-BDAKNGLRSA-N	0	0	156.225	0.779	10	30		ACEERN
N#Cc1cccc(NN)c1F	114801739	573128049	/nfs/dbraw/zinc/12/80/49/573128049.db2.gz	ZXAQLTNKSHBSQO-UHFFFAOYSA-N	0	0	151.144	0.983	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)N[C@@H](C)C#N	308273406	573128226	/nfs/dbraw/zinc/12/82/26/573128226.db2.gz	UBRKEBITBMVNTN-YUMQZZPRSA-N	0	0	184.239	0.422	10	30		ACEERN
N#C[C@@H]1CCN(C2CC2)C(=O)O1	259335981	573128232	/nfs/dbraw/zinc/12/82/32/573128232.db2.gz	NOVRNVCIXKHADX-ZETCQYMHSA-N	0	0	166.180	0.883	10	30		ACEERN
CCNC(=O)C(Cl)(Cl)C#N	238282250	573131533	/nfs/dbraw/zinc/13/15/33/573131533.db2.gz	ZYIQGVRDYASSNE-UHFFFAOYSA-N	0	0	181.022	0.820	10	30		ACEERN
COCCOc1cc(C#N)nc(C)n1	308272684	573128549	/nfs/dbraw/zinc/12/85/49/573128549.db2.gz	RLAMLDXGCYYZAG-UHFFFAOYSA-N	0	0	193.206	0.682	10	30		ACEERN
Nc1cccc(C=Nn2cnnc2)c1	308272716	573128560	/nfs/dbraw/zinc/12/85/60/573128560.db2.gz	FLZARZYXULKZKJ-UHFFFAOYSA-N	0	0	187.206	0.743	10	30		ACEERN
C#CCCC[C@H](NN)[C@@H]1C[C@@H]1OC	689919448	573128578	/nfs/dbraw/zinc/12/85/78/573128578.db2.gz	MNWMZABKDXQGCZ-GUBZILKMSA-N	0	0	182.267	0.657	10	30		ACEERN
NC(=O)CCCC/C=N/O	104653740	573128675	/nfs/dbraw/zinc/12/86/75/573128675.db2.gz	GXRJECCHIUDXNO-VMPITWQZSA-N	0	0	144.174	0.492	10	30		ACEERN
C#CCCCCC(N)=O	104654003	573128683	/nfs/dbraw/zinc/12/86/83/573128683.db2.gz	WEGGYBNXYQHSQO-UHFFFAOYSA-N	0	0	125.171	0.665	10	30		ACEERN
CC(C)=N[C@H](C)C(N)=O	104652392	573128711	/nfs/dbraw/zinc/12/87/11/573128711.db2.gz	NORPSQNILRAQHV-RXMQYKEDSA-N	0	0	128.175	0.341	10	30		ACEERN
CC#CCn1cccn1	82615066	573128820	/nfs/dbraw/zinc/12/88/20/573128820.db2.gz	QERATFUERKWTQZ-UHFFFAOYSA-N	0	0	120.155	0.906	10	30		ACEERN
Nc1ccccc1C=[NH+]OCC(=O)[O-]	308272320	573128912	/nfs/dbraw/zinc/12/89/12/573128912.db2.gz	DFCBSIMCCIGLKR-UHFFFAOYSA-N	0	0	194.190	0.704	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@@H]1C(C)C	308272191	573128926	/nfs/dbraw/zinc/12/89/26/573128926.db2.gz	SKOOGVJIMIUXJG-BDAKNGLRSA-N	0	0	181.235	0.960	10	30		ACEERN
CCC(=O)N[C@H](C#N)Cc1c[nH]cn1	259601389	573128939	/nfs/dbraw/zinc/12/89/39/573128939.db2.gz	HVYMMROREYGVMJ-ZETCQYMHSA-N	0	0	192.222	0.371	10	30		ACEERN
CCC[C@H]1C(=O)O[C@H]1C=O	238282902	573128964	/nfs/dbraw/zinc/12/89/64/573128964.db2.gz	MPGGFVPNHIVATG-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
CN(C(=O)CCC=O)c1nncs1	308273143	573128968	/nfs/dbraw/zinc/12/89/68/573128968.db2.gz	UAELEDFALIMVBT-UHFFFAOYSA-N	0	0	199.235	0.480	10	30		ACEERN
Cn1nc(N)cc1CS	257950076	573128977	/nfs/dbraw/zinc/12/89/77/573128977.db2.gz	SDCZUWIDBACOPO-UHFFFAOYSA-N	0	0	143.215	0.432	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N[C@H](C)CC#N	689921458	573129033	/nfs/dbraw/zinc/12/90/33/573129033.db2.gz	DIRGWIIDNLAHFH-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H](O)CCNC(=O)C[C@@H](C)C#N	308272284	573129069	/nfs/dbraw/zinc/12/90/69/573129069.db2.gz	SREFIMCVCPRZTJ-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
C#CCCOC(=O)C[C@H](O)C(C)C	308271854	573129162	/nfs/dbraw/zinc/12/91/62/573129162.db2.gz	SJGFWGVRJJDHRC-VIFPVBQESA-N	0	0	184.235	0.960	10	30		ACEERN
COC(=O)N=C(C)N	104652898	573129168	/nfs/dbraw/zinc/12/91/68/573129168.db2.gz	UNMCKUQTVPQZFK-UHFFFAOYSA-N	0	0	116.120	0.130	10	30		ACEERN
C[C@H](C#N)COC(=O)C1CC(=O)C1	308272499	573129366	/nfs/dbraw/zinc/12/93/66/573129366.db2.gz	SSJPKEBRADNBKP-ZCFIWIBFSA-N	0	0	181.191	0.668	10	30		ACEERN
CCOC(=O)C#CCC(C)=O	238282568	573129476	/nfs/dbraw/zinc/12/94/76/573129476.db2.gz	XCKDILHUPOTKQK-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
N#Cc1cc(N)[nH]c(=O)c1	259883217	573129534	/nfs/dbraw/zinc/12/95/34/573129534.db2.gz	VPUOPUWMJOSNEO-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
C=CCO[C@@H]1CCN(C(=O)NC)C1	308271955	573129626	/nfs/dbraw/zinc/12/96/26/573129626.db2.gz	SMBOLBUEEJJAJN-MRVPVSSYSA-N	0	0	184.239	0.603	10	30		ACEERN
Cc1ncccc1N/C(N)=N/O	85728551	573129738	/nfs/dbraw/zinc/12/97/38/573129738.db2.gz	BDEUHMDMEPJNJS-UHFFFAOYSA-N	0	0	166.184	0.506	10	30		ACEERN
Cc1nc(C#N)cc(OCCCO)n1	308272632	573129792	/nfs/dbraw/zinc/12/97/92/573129792.db2.gz	QJGHFRDKCBOQNU-UHFFFAOYSA-N	0	0	193.206	0.418	10	30		ACEERN
N#Cc1ccnn1[C@@H]1CCOC1	221190954	573129845	/nfs/dbraw/zinc/12/98/45/573129845.db2.gz	GXWUPOSYCHIWLC-MRVPVSSYSA-N	0	0	163.180	0.716	10	30		ACEERN
N#CCSC(N)=O	104657264	573129859	/nfs/dbraw/zinc/12/98/59/573129859.db2.gz	YOQJNPHUCXYRST-UHFFFAOYSA-N	0	0	116.145	0.322	10	30		ACEERN
C#C[C@H](COC)NCc1cncs1	308277055	573129877	/nfs/dbraw/zinc/12/98/77/573129877.db2.gz	WFCPASKUNPOOHF-MRVPVSSYSA-N	0	0	196.275	0.881	10	30		ACEERN
C/C=C/[C@@H](C#N)OC(N)=O	104657387	573129880	/nfs/dbraw/zinc/12/98/80/573129880.db2.gz	IQLYXJKLVCLXOA-HRJJCQLASA-N	0	0	140.142	0.550	10	30		ACEERN
C#C[C@@H](COC)NCc1cncs1	308277056	573129911	/nfs/dbraw/zinc/12/99/11/573129911.db2.gz	WFCPASKUNPOOHF-QMMMGPOBSA-N	0	0	196.275	0.881	10	30		ACEERN
C#CCC1(OC(=O)[C@@H](C)O)CCC1	308273339	573129964	/nfs/dbraw/zinc/12/99/64/573129964.db2.gz	TXCQWUFQNKDPTA-MRVPVSSYSA-N	0	0	182.219	0.856	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C)C#N	308272972	573129972	/nfs/dbraw/zinc/12/99/72/573129972.db2.gz	TVAOAFXQXJEDBP-VIFPVBQESA-N	0	0	174.203	0.241	10	30		ACEERN
CCn1nc(C)c(C#CCO)c1C	82615704	573130000	/nfs/dbraw/zinc/13/00/00/573130000.db2.gz	ZZSBCOJTBGJYEC-UHFFFAOYSA-N	0	0	178.235	0.864	10	30		ACEERN
COCCN1C[C@H](C#N)COC1=O	259338766	573130005	/nfs/dbraw/zinc/13/00/05/573130005.db2.gz	NTPDWTWAHCKNEP-ZETCQYMHSA-N	0	0	184.195	0.225	10	30		ACEERN
COC(N)=C(C)C(C)=O	104655437	573130047	/nfs/dbraw/zinc/13/00/47/573130047.db2.gz	NMFICFVODLVWMW-GQCTYLIASA-N	0	0	129.159	0.412	10	30		ACEERN
N#Cc1cncn1[C@H]1CCOC1	221190729	573130121	/nfs/dbraw/zinc/13/01/21/573130121.db2.gz	PZSCOKRBLVTOKH-ZETCQYMHSA-N	0	0	163.180	0.716	10	30		ACEERN
N#Cc1ccnn1[C@H]1CCOC1	221191014	573130179	/nfs/dbraw/zinc/13/01/79/573130179.db2.gz	GXWUPOSYCHIWLC-QMMMGPOBSA-N	0	0	163.180	0.716	10	30		ACEERN
CC[C@@H]1C[C@@H]1/C(N)=N/O	104656206	573130192	/nfs/dbraw/zinc/13/01/92/573130192.db2.gz	XXFVALCZBZSCKN-UHNVWZDZSA-N	0	0	128.175	0.779	10	30		ACEERN
CC[C@H](S)C(=O)NCCS	114863452	573130238	/nfs/dbraw/zinc/13/02/38/573130238.db2.gz	HJAOSSVGLRQMOK-YFKPBYRVSA-N	0	0	179.310	0.741	10	30		ACEERN
N#C[C@@]1(N)CC2CC1C2	104657794	573130313	/nfs/dbraw/zinc/13/03/13/573130313.db2.gz	XDYDMVIYJVXVHB-AHXFUIDQSA-N	0	0	122.171	0.637	10	30		ACEERN
C[C@H](O)CCNC(=O)C[C@H](C)C#N	308272285	573130359	/nfs/dbraw/zinc/13/03/59/573130359.db2.gz	SREFIMCVCPRZTJ-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)=NOCNC(N)=O	104659041	573130364	/nfs/dbraw/zinc/13/03/64/573130364.db2.gz	WEYXKRDTGNVJOR-UHFFFAOYSA-N	0	0	145.162	0.025	10	30		ACEERN
C=C[C@](C)(C#N)OC(N)=O	104659055	573130398	/nfs/dbraw/zinc/13/03/98/573130398.db2.gz	QOVWEXZLTQRXDO-ZCFIWIBFSA-N	0	0	140.142	0.550	10	30		ACEERN
CC(=O)C/C(C)=N/C(N)=O	104658129	573130407	/nfs/dbraw/zinc/13/04/07/573130407.db2.gz	JCQKPSVENPVYQF-XBXARRHUSA-N	0	0	142.158	0.505	10	30		ACEERN
CC(C)C[C@H](O)/C(N)=N/O	104658979	573130440	/nfs/dbraw/zinc/13/04/40/573130440.db2.gz	UANZHOCKWNHBTM-YFKPBYRVSA-N	0	0	146.190	0.140	10	30		ACEERN
CC(C)=NC(=O)NC(N)=O	104655675	573130560	/nfs/dbraw/zinc/13/05/60/573130560.db2.gz	ILCXPXVCSKMHML-UHFFFAOYSA-N	0	0	143.146	0.256	10	30		ACEERN
NC(=O)/N=C/[C@@H]1CCCO1	104658808	573130636	/nfs/dbraw/zinc/13/06/36/573130636.db2.gz	QQFXYDZEFBPKKN-YEXRNYGCSA-N	0	0	142.158	0.315	10	30		ACEERN
CN(CC=O)CCC1(O)CCC1	714632608	573130651	/nfs/dbraw/zinc/13/06/51/573130651.db2.gz	UHXIWSIZACDQFK-UHFFFAOYSA-N	0	0	171.240	0.422	10	30		ACEERN
CC[C@H](S)C(=O)NCS	114862189	573130687	/nfs/dbraw/zinc/13/06/87/573130687.db2.gz	LOWBPLOAXGMVLI-BYPYZUCNSA-N	0	0	165.283	0.698	10	30		ACEERN
CC[C@@]1([C@@H](C)O)CC[C@@H](C=O)O1	238281306	573130759	/nfs/dbraw/zinc/13/07/59/573130759.db2.gz	CDMFHILBMUQDIX-VGMNWLOBSA-N	0	0	172.224	0.894	10	30		ACEERN
CCC(=O)N[C@@H](C#N)Cc1c[nH]cn1	259601386	573130767	/nfs/dbraw/zinc/13/07/67/573130767.db2.gz	HVYMMROREYGVMJ-SSDOTTSWSA-N	0	0	192.222	0.371	10	30		ACEERN
CC1(C)C(=O)C=C(N)C1=O	104657574	573130810	/nfs/dbraw/zinc/13/08/10/573130810.db2.gz	KNIJBGYEFUEXNP-UHFFFAOYSA-N	0	0	139.154	0.007	10	30		ACEERN
CN(CCC#N)C[C@H]1CCOCO1	308272445	573130831	/nfs/dbraw/zinc/13/08/31/573130831.db2.gz	SVPUBHQFQPDFJA-SECBINFHSA-N	0	0	184.239	0.595	10	30		ACEERN
C=C[C@@](C)(C#N)OC(N)=O	104659058	573130860	/nfs/dbraw/zinc/13/08/60/573130860.db2.gz	QOVWEXZLTQRXDO-LURJTMIESA-N	0	0	140.142	0.550	10	30		ACEERN
CCO[C@H](C)OCC#CC=O	238281386	573130878	/nfs/dbraw/zinc/13/08/78/573130878.db2.gz	ZZRQRDYMOLZCQF-QMMMGPOBSA-N	0	0	156.181	0.588	10	30		ACEERN
CCC[C@](N)(S)C#N	104656926	573130924	/nfs/dbraw/zinc/13/09/24/573130924.db2.gz	IAGMUHVAZAELMA-YFKPBYRVSA-N	0	0	130.216	0.895	10	30		ACEERN
CC(=O)NCCN(CC#N)C1CC1	308277240	573130938	/nfs/dbraw/zinc/13/09/38/573130938.db2.gz	VOIZFVRNCDZJLL-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C#CCCC[C@H](NN)[C@@H]1C[C@H]1OC	689919484	573130994	/nfs/dbraw/zinc/13/09/94/573130994.db2.gz	MNWMZABKDXQGCZ-LPEHRKFASA-N	0	0	182.267	0.657	10	30		ACEERN
Cc1cnn(CCN(C)CC=NO)c1	714632638	573131013	/nfs/dbraw/zinc/13/10/13/573131013.db2.gz	VAVAITBHQPJOMD-UHFFFAOYSA-N	0	0	196.254	0.583	10	30		ACEERN
O[C@H](CS)C1CCOCC1	257952045	573131054	/nfs/dbraw/zinc/13/10/54/573131054.db2.gz	ANPJACFPQUXZIV-SSDOTTSWSA-N	0	0	162.254	0.704	10	30		ACEERN
CC[C@H]1C[C@@H]1/C(N)=N/O	104656210	573131080	/nfs/dbraw/zinc/13/10/80/573131080.db2.gz	XXFVALCZBZSCKN-WHFBIAKZSA-N	0	0	128.175	0.779	10	30		ACEERN
CC(C)C[C@@H](O)/C(N)=N/O	104658983	573131095	/nfs/dbraw/zinc/13/10/95/573131095.db2.gz	UANZHOCKWNHBTM-RXMQYKEDSA-N	0	0	146.190	0.140	10	30		ACEERN
C#CC(=O)N(CCOC)[C@@H](C)CC	308250212	573131096	/nfs/dbraw/zinc/13/10/96/573131096.db2.gz	ARTPCPWIHFYAKK-VIFPVBQESA-N	0	0	183.251	0.893	10	30		ACEERN
CN(C)C(=O)N[C@H](C#N)C1CC1	82618962	573131124	/nfs/dbraw/zinc/13/11/24/573131124.db2.gz	JLGWOVJMJDDBHA-SSDOTTSWSA-N	0	0	167.212	0.560	10	30		ACEERN
CCO[C@H](C)OCCC=O	238281781	573131172	/nfs/dbraw/zinc/13/11/72/573131172.db2.gz	VGAQDNXMHXHONW-ZETCQYMHSA-N	0	0	146.186	0.975	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)CCO	308272239	573131296	/nfs/dbraw/zinc/13/12/96/573131296.db2.gz	SNBBBHMTAJBCIK-QMMMGPOBSA-N	0	0	184.239	0.080	10	30		ACEERN
CN(CCC#N)C[C@@H]1CCOCO1	308272446	573131343	/nfs/dbraw/zinc/13/13/43/573131343.db2.gz	SVPUBHQFQPDFJA-VIFPVBQESA-N	0	0	184.239	0.595	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1C(C)C	308272194	573131392	/nfs/dbraw/zinc/13/13/92/573131392.db2.gz	SKOOGVJIMIUXJG-RKDXNWHRSA-N	0	0	181.235	0.960	10	30		ACEERN
CC(=O)O[C@@H](C#N)[C@@H](C)C=O	141953154	573131435	/nfs/dbraw/zinc/13/14/35/573131435.db2.gz	WLJFLVBEKNUTHR-FSPLSTOPSA-N	0	0	155.153	0.277	10	30		ACEERN
O[C@@H](S)C(F)(F)F	141950621	573131459	/nfs/dbraw/zinc/13/14/59/573131459.db2.gz	MZAFKVJJJRCLFC-SFOWXEAESA-N	0	0	132.106	0.797	10	30		ACEERN
CC(C)(C)NC=C1C(=O)C=CNC1=O	308272718	573131481	/nfs/dbraw/zinc/13/14/81/573131481.db2.gz	FMEYSNKMPSNZKI-SREVYHEPSA-N	0	0	194.234	0.471	10	30		ACEERN
CC[C@H]1C[C@H]1/C(N)=N/O	104656219	573131485	/nfs/dbraw/zinc/13/14/85/573131485.db2.gz	XXFVALCZBZSCKN-CRCLSJGQSA-N	0	0	128.175	0.779	10	30		ACEERN
C=C[C@@H](C)OC(=O)CN(C)C(C)=O	308273382	573131493	/nfs/dbraw/zinc/13/14/93/573131493.db2.gz	TZTKKZACJIJRMQ-SSDOTTSWSA-N	0	0	185.223	0.582	10	30		ACEERN
C/C(=N\O)C(C)(C)C(N)=O	104656498	573131596	/nfs/dbraw/zinc/13/15/96/573131596.db2.gz	IKLCEVZFUDDWRA-XBXARRHUSA-N	0	0	144.174	0.348	10	30		ACEERN
N#Cc1cnn([C@@H]2CCOC2)c1	221190813	573131651	/nfs/dbraw/zinc/13/16/51/573131651.db2.gz	SIGYUPQLQAZQRS-MRVPVSSYSA-N	0	0	163.180	0.716	10	30		ACEERN
CCNC(=O)/C(=N\O)SCC	238281301	573131654	/nfs/dbraw/zinc/13/16/54/573131654.db2.gz	QADIQAKRGFRRPS-SOFGYWHQSA-N	0	0	176.241	0.663	10	30		ACEERN
C=C1C(=O)O[C@@H]2C(=O)O[C@@H](CC)[C@@H]12	85733869	573131703	/nfs/dbraw/zinc/13/17/03/573131703.db2.gz	USWKEJMURBWWQX-XVMARJQXSA-N	0	0	182.175	0.420	10	30		ACEERN
N#C[C@]1(N)CC2CC1C2	104657790	573131717	/nfs/dbraw/zinc/13/17/17/573131717.db2.gz	XDYDMVIYJVXVHB-KPGICGJXSA-N	0	0	122.171	0.637	10	30		ACEERN
N#Cc1cncn1[C@@H]1CCOC1	221190674	573131722	/nfs/dbraw/zinc/13/17/22/573131722.db2.gz	PZSCOKRBLVTOKH-SSDOTTSWSA-N	0	0	163.180	0.716	10	30		ACEERN
CC[C@@H](S)C(=O)NCS	114862187	573131729	/nfs/dbraw/zinc/13/17/29/573131729.db2.gz	LOWBPLOAXGMVLI-SCSAIBSYSA-N	0	0	165.283	0.698	10	30		ACEERN
C#CCCC[C@H](NN)[C@H]1C[C@H]1OC	689919458	573132071	/nfs/dbraw/zinc/13/20/71/573132071.db2.gz	MNWMZABKDXQGCZ-KXUCPTDWSA-N	0	0	182.267	0.657	10	30		ACEERN
C#Cc1ccncc1S(C)(=O)=O	141933297	573132075	/nfs/dbraw/zinc/13/20/75/573132075.db2.gz	SIRZVWJYNOOVAN-UHFFFAOYSA-N	0	0	181.216	0.466	10	30		ACEERN
C[C@@]1(CS)COC(=O)N1	141945746	573132079	/nfs/dbraw/zinc/13/20/79/573132079.db2.gz	WHUYDJLFUJJECA-YFKPBYRVSA-N	0	0	147.199	0.415	10	30		ACEERN
CC(=O)O[C@H](C#N)[C@@H](C)C=O	141953537	573132130	/nfs/dbraw/zinc/13/21/30/573132130.db2.gz	WLJFLVBEKNUTHR-CAHLUQPWSA-N	0	0	155.153	0.277	10	30		ACEERN
CCS/C(=N\C)NC(=O)N(C)C	142095298	573132246	/nfs/dbraw/zinc/13/22/46/573132246.db2.gz	RJILQEIYDMJUQH-UHFFFAOYSA-N	0	0	189.284	0.997	10	30		ACEERN
C#CCONC1CCC(C)(O)CC1	642848832	573132287	/nfs/dbraw/zinc/13/22/87/573132287.db2.gz	ZYNDLJBUWUXOFY-UHFFFAOYSA-N	0	0	183.251	0.834	10	30		ACEERN
CC[C@@H]1C[C@H]1/C(N)=N/O	104656214	573132313	/nfs/dbraw/zinc/13/23/13/573132313.db2.gz	XXFVALCZBZSCKN-RFZPGFLSSA-N	0	0	128.175	0.779	10	30		ACEERN
C#CCCC[C@H](NN)[C@H]1C[C@@H]1OC	689919503	573132314	/nfs/dbraw/zinc/13/23/14/573132314.db2.gz	MNWMZABKDXQGCZ-UTLUCORTSA-N	0	0	182.267	0.657	10	30		ACEERN
C[C@@H]1CCC(C=O)=C1O	141922738	573132355	/nfs/dbraw/zinc/13/23/55/573132355.db2.gz	ZCXMIISDAVFGJS-PHDIDXHHSA-N	0	0	126.155	0.801	10	30		ACEERN
CC[C@@H](S)C(=O)NCCS	114863451	573132368	/nfs/dbraw/zinc/13/23/68/573132368.db2.gz	HJAOSSVGLRQMOK-RXMQYKEDSA-N	0	0	179.310	0.741	10	30		ACEERN
C=C[C@@H](O)C#CC(=O)OCC	238283437	573132401	/nfs/dbraw/zinc/13/24/01/573132401.db2.gz	YZMGXYYFRKAYRQ-SSDOTTSWSA-N	0	0	154.165	0.100	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N[C@@H](C)CC#N	689921460	573132424	/nfs/dbraw/zinc/13/24/24/573132424.db2.gz	DIRGWIIDNLAHFH-XLPZGREQSA-N	0	0	182.223	0.440	10	30		ACEERN
CC1C(=O)C=C1N	104655859	573132426	/nfs/dbraw/zinc/13/24/26/573132426.db2.gz	GTOUDKUSZGHXBZ-UHFFFAOYSA-N	0	0	97.117	0.192	10	30		ACEERN
Cc1ccccc1C(=NO)C(N)=NO	308280403	573132544	/nfs/dbraw/zinc/13/25/44/573132544.db2.gz	XSDAQLJTNWZOOC-UHFFFAOYSA-N	0	0	193.206	0.920	10	30		ACEERN
C#C[C@H](C)NC(=O)CCOC(C)=O	308277827	573132584	/nfs/dbraw/zinc/13/25/84/573132584.db2.gz	VVPQJIOWNOGQIC-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
Nc1nncn1N=Cc1ccccc1	308278898	573132606	/nfs/dbraw/zinc/13/26/06/573132606.db2.gz	UTYRPILLWOGVIW-UHFFFAOYSA-N	0	0	187.206	0.743	10	30		ACEERN
N#CCCNC1=CC(=NO)C=CC1=O	308277711	573132711	/nfs/dbraw/zinc/13/27/11/573132711.db2.gz	RNYSKCJTHIADGS-UHFFFAOYSA-N	0	0	191.190	0.343	10	30		ACEERN
C[C@]1(CS)COC(=O)N1	141945932	573132768	/nfs/dbraw/zinc/13/27/68/573132768.db2.gz	WHUYDJLFUJJECA-RXMQYKEDSA-N	0	0	147.199	0.415	10	30		ACEERN
COCC(C)(C)C=NNCCCO	308279339	573132933	/nfs/dbraw/zinc/13/29/33/573132933.db2.gz	XBSUFUKQIJQTLZ-UHFFFAOYSA-N	0	0	188.271	0.617	10	30		ACEERN
C=C(C)C(=C)C(N)=O	104658268	573133036	/nfs/dbraw/zinc/13/30/36/573133036.db2.gz	XXZINTQEBXTLCQ-UHFFFAOYSA-N	0	0	111.144	0.604	10	30		ACEERN
CCN[C@@H](C#N)[C@H]1COC(C)(C)O1	238284346	573133058	/nfs/dbraw/zinc/13/30/58/573133058.db2.gz	YPYMKTOVWDQRMB-JGVFFNPUSA-N	0	0	184.239	0.640	10	30		ACEERN
COCCCSCC=O	82629876	573133107	/nfs/dbraw/zinc/13/31/07/573133107.db2.gz	GWSCCBOIWMBGIV-UHFFFAOYSA-N	0	0	148.227	0.955	10	30		ACEERN
CCc1cn2c(=O)ncc(C#N)c2[nH]1	238299000	573133112	/nfs/dbraw/zinc/13/31/12/573133112.db2.gz	UNFKVGQBJXZALI-UHFFFAOYSA-N	0	0	188.190	0.457	10	30		ACEERN
COCCN1C[C@@H](C#N)COC1=O	259338761	573133183	/nfs/dbraw/zinc/13/31/83/573133183.db2.gz	NTPDWTWAHCKNEP-SSDOTTSWSA-N	0	0	184.195	0.225	10	30		ACEERN
C[C@@H]1CCC(C=O)=C1O	141923137	573133212	/nfs/dbraw/zinc/13/32/12/573133212.db2.gz	ZCXMIISDAVFGJS-RITPCOANSA-N	0	0	126.155	0.801	10	30		ACEERN
CC[C@@H]1C(=O)C=C(C)[C@@H](O)[C@@H]1O	238284392	573133258	/nfs/dbraw/zinc/13/32/58/573133258.db2.gz	ZVLQGIMXENODRI-FTLITQJKSA-N	0	0	170.208	0.263	10	30		ACEERN
C[C@@H](C#N)CN=NC1CCCOC1	308277994	573133281	/nfs/dbraw/zinc/13/32/81/573133281.db2.gz	VWEPCOMOECWLGE-QMMMGPOBSA-N	0	0	181.239	0.902	10	30		ACEERN
N#Cc1cc2c([nH]1)CCOC2	259884629	573133308	/nfs/dbraw/zinc/13/33/08/573133308.db2.gz	VWLNRMUUPCTDLB-UHFFFAOYSA-N	0	0	148.165	0.959	10	30		ACEERN
C[C@H]1CCC(C=O)=C1O	141923328	573133321	/nfs/dbraw/zinc/13/33/21/573133321.db2.gz	ZCXMIISDAVFGJS-WDSKDSINSA-N	0	0	126.155	0.801	10	30		ACEERN
CN(C)C(=O)N[C@@H](C#N)C1CC1	82618961	573133347	/nfs/dbraw/zinc/13/33/47/573133347.db2.gz	JLGWOVJMJDDBHA-ZETCQYMHSA-N	0	0	167.212	0.560	10	30		ACEERN
CCC[C@@](N)(S)C#N	104656922	573133412	/nfs/dbraw/zinc/13/34/12/573133412.db2.gz	IAGMUHVAZAELMA-RXMQYKEDSA-N	0	0	130.216	0.895	10	30		ACEERN
CCOC(=O)C#C[C@@H](O)C=C(C)C	238283282	573133428	/nfs/dbraw/zinc/13/34/28/573133428.db2.gz	OBLZSLNSEFKTJH-SECBINFHSA-N	0	0	182.219	0.880	10	30		ACEERN
C#CCN(CC#CC)[C@@H]1C[C@@H]1CO	308279285	573133440	/nfs/dbraw/zinc/13/34/40/573133440.db2.gz	WYYFVVWBQGXNAZ-GHMZBOCLSA-N	0	0	177.247	0.326	10	30		ACEERN
CCO[C@H](C)[C@@](C)(O)C=O	238284235	573133453	/nfs/dbraw/zinc/13/34/53/573133453.db2.gz	KYBJCPPBQINBGE-RQJHMYQMSA-N	0	0	146.186	0.361	10	30		ACEERN
O[C@H](S)C(F)(F)F	141950843	573133668	/nfs/dbraw/zinc/13/36/68/573133668.db2.gz	MZAFKVJJJRCLFC-PVQJCKRUSA-N	0	0	132.106	0.797	10	30		ACEERN
CC[C@@]12C[C@]1(C=O)COC2=O	238284303	573133884	/nfs/dbraw/zinc/13/38/84/573133884.db2.gz	ZJBQPHPPULARSD-YUMQZZPRSA-N	0	0	154.165	0.529	10	30		ACEERN
NC(=O)/N=C/[C@H]1CCCO1	104658805	573133750	/nfs/dbraw/zinc/13/37/50/573133750.db2.gz	QQFXYDZEFBPKKN-XMRNDYPQSA-N	0	0	142.158	0.315	10	30		ACEERN
CC(=O)CC[C@@H](S)C=O	141947559	573133759	/nfs/dbraw/zinc/13/37/59/573133759.db2.gz	OORZKYIJCHLHHC-ZCFIWIBFSA-N	0	0	146.211	0.853	10	30		ACEERN
CCOC(=O)C#C[C@@H](O)c1ccoc1	238283358	573133826	/nfs/dbraw/zinc/13/38/26/573133826.db2.gz	IBOUWOXJLNREFR-SECBINFHSA-N	0	0	194.186	0.880	10	30		ACEERN
C=CC(=O)C(C)(C)N1CCOCC1	85741788	573133845	/nfs/dbraw/zinc/13/38/45/573133845.db2.gz	UEPSULAQEXSJAC-UHFFFAOYSA-N	0	0	183.251	0.852	10	30		ACEERN
C[C@H](C#N)CN=NC1CCCOC1	308277993	573133869	/nfs/dbraw/zinc/13/38/69/573133869.db2.gz	VWEPCOMOECWLGE-MRVPVSSYSA-N	0	0	181.239	0.902	10	30		ACEERN
C#C[C@H](COC)NC(=O)C(C)(C)C	308279949	573133952	/nfs/dbraw/zinc/13/39/52/573133952.db2.gz	XGBAGXHCSMRYIZ-MRVPVSSYSA-N	0	0	183.251	0.797	10	30		ACEERN
CCOC(=O)C#C/C=C/[C@H](C)O	238283588	573133953	/nfs/dbraw/zinc/13/39/53/573133953.db2.gz	LUBSQUKGOPRUGY-JQTRYQTASA-N	0	0	168.192	0.490	10	30		ACEERN
C/C=C/[C@H](C#N)OC(N)=O	104657391	573134027	/nfs/dbraw/zinc/13/40/27/573134027.db2.gz	IQLYXJKLVCLXOA-WVSAJJKCSA-N	0	0	140.142	0.550	10	30		ACEERN
NC(=CC(=O)C1CC1)c1cnccn1	308277753	573134158	/nfs/dbraw/zinc/13/41/58/573134158.db2.gz	RUTGERNDJGEPJE-YVMONPNESA-N	0	0	189.218	0.755	10	30		ACEERN
Cn1nc(C#N)c2c1COC2	258535766	573134178	/nfs/dbraw/zinc/13/41/78/573134178.db2.gz	NVAWVKIOVHGJKX-UHFFFAOYSA-N	0	0	149.153	0.322	10	30		ACEERN
N#Cc1cn([C@@H]2CCC[C@@H]2O)nc1N	123699427	573134472	/nfs/dbraw/zinc/13/44/72/573134472.db2.gz	RZWNFQGOFSOAEE-SFYZADRCSA-N	0	0	192.222	0.423	10	30		ACEERN
C#C/C=C/[C@H](O)[C@@H](C)OCC	238283992	573134578	/nfs/dbraw/zinc/13/45/78/573134578.db2.gz	CBZCWHOVWNWEGA-BXELRRQVSA-N	0	0	154.209	0.962	10	30		ACEERN
C#Cc1ccnc(S(C)(=O)=O)c1	141943936	573134583	/nfs/dbraw/zinc/13/45/83/573134583.db2.gz	HPUDZENOXDKDBQ-UHFFFAOYSA-N	0	0	181.216	0.466	10	30		ACEERN
C#CCN(CC#CC)[C@H]1C[C@H]1CO	308279287	573134603	/nfs/dbraw/zinc/13/46/03/573134603.db2.gz	WYYFVVWBQGXNAZ-QWRGUYRKSA-N	0	0	177.247	0.326	10	30		ACEERN
CC[C@H]1C(=O)CC/C1=N\NC(N)=S	238283786	573134700	/nfs/dbraw/zinc/13/47/00/573134700.db2.gz	FZUIDAGICQZLNC-QPFHMGCWSA-N	0	0	199.279	0.565	10	30		ACEERN
C#CCN1CCN(C(=O)OC)CC1	114860442	573134790	/nfs/dbraw/zinc/13/47/90/573134790.db2.gz	DFNRDCIOVCROOB-UHFFFAOYSA-N	0	0	182.223	0.004	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)cs1	104660252	573135297	/nfs/dbraw/zinc/13/52/97/573135297.db2.gz	AVYNRAKTZIZUQI-ZETCQYMHSA-N	0	0	168.221	0.612	10	30		ACEERN
N#Cc1ccc(CO)cc1NN	306546343	573135451	/nfs/dbraw/zinc/13/54/51/573135451.db2.gz	AMEVRJWZLORIRN-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
C[C@H]1CCC(C=O)=C1O	141922946	573135495	/nfs/dbraw/zinc/13/54/95/573135495.db2.gz	ZCXMIISDAVFGJS-NTSWFWBYSA-N	0	0	126.155	0.801	10	30		ACEERN
CC(=O)O[C@@H](C#N)[C@H](C)C=O	141953364	573135525	/nfs/dbraw/zinc/13/55/25/573135525.db2.gz	WLJFLVBEKNUTHR-VDTYLAMSSA-N	0	0	155.153	0.277	10	30		ACEERN
N#Cc1cncnc1-n1cccn1	259875404	573135604	/nfs/dbraw/zinc/13/56/04/573135604.db2.gz	AVPZDAHGJVZITK-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
CC[C@@H]1C(=O)C=C(C)[C@H](O)[C@@H]1O	238284339	573135660	/nfs/dbraw/zinc/13/56/60/573135660.db2.gz	ZVLQGIMXENODRI-BWVDBABLSA-N	0	0	170.208	0.263	10	30		ACEERN
O[C@@H](CS)C1CCOCC1	257952046	573135730	/nfs/dbraw/zinc/13/57/30/573135730.db2.gz	ANPJACFPQUXZIV-ZETCQYMHSA-N	0	0	162.254	0.704	10	30		ACEERN
C=C[C@@H](C)OC(=O)Cn1nccn1	308278634	573135733	/nfs/dbraw/zinc/13/57/33/573135733.db2.gz	WCQOTORSFTTYTD-SSDOTTSWSA-N	0	0	181.195	0.396	10	30		ACEERN
N#Cc1cnn([C@H]2CCOC2)c1	221190865	573135787	/nfs/dbraw/zinc/13/57/87/573135787.db2.gz	SIGYUPQLQAZQRS-QMMMGPOBSA-N	0	0	163.180	0.716	10	30		ACEERN
CC(=O)O[C@H](C#N)[C@H](C)C=O	141953741	573135840	/nfs/dbraw/zinc/13/58/40/573135840.db2.gz	WLJFLVBEKNUTHR-IYSWYEEDSA-N	0	0	155.153	0.277	10	30		ACEERN
N#CC[C@@H](N)c1c[nH+]ccc1N	104661297	573135923	/nfs/dbraw/zinc/13/59/23/573135923.db2.gz	IKBULCGTIFVZBU-SSDOTTSWSA-N	0	0	162.196	0.577	10	30		ACEERN
CC[C@H](C#N)C(=O)NC(=N)OC	238298979	573136029	/nfs/dbraw/zinc/13/60/29/573136029.db2.gz	ZTPPODLYXDDHQA-RXMQYKEDSA-N	0	0	169.184	0.234	10	30		ACEERN
CCOC(=O)C#C[C@H](O)c1ccoc1	238283541	573136238	/nfs/dbraw/zinc/13/62/38/573136238.db2.gz	IBOUWOXJLNREFR-VIFPVBQESA-N	0	0	194.186	0.880	10	30		ACEERN
CCOC(=O)C#C[C@H](O)C=C(C)C	238283452	573136285	/nfs/dbraw/zinc/13/62/85/573136285.db2.gz	OBLZSLNSEFKTJH-VIFPVBQESA-N	0	0	182.219	0.880	10	30		ACEERN
C#CC(=O)[C@@](C)(CC)N1CCOCC1	85749837	573136297	/nfs/dbraw/zinc/13/62/97/573136297.db2.gz	BTVDUTBWIXCXBW-LLVKDONJSA-N	0	0	195.262	0.690	10	30		ACEERN
COC[C@H]([NH3+])c1ccc(C#N)nc1	104661865	573136298	/nfs/dbraw/zinc/13/62/98/573136298.db2.gz	MYKBSWBXJHJNHC-VIFPVBQESA-N	0	0	177.207	0.599	10	30		ACEERN
CCN[C@@H](C#N)[C@@H]1COC(C)(C)O1	238284320	573136306	/nfs/dbraw/zinc/13/63/06/573136306.db2.gz	YPYMKTOVWDQRMB-YUMQZZPRSA-N	0	0	184.239	0.640	10	30		ACEERN
C#CCN(CC#CC)[C@@H]1C[C@H]1CO	308279288	573136322	/nfs/dbraw/zinc/13/63/22/573136322.db2.gz	WYYFVVWBQGXNAZ-WDEREUQCSA-N	0	0	177.247	0.326	10	30		ACEERN
COC(=O)Cc1cnc(C#N)cc1C	306546211	573136340	/nfs/dbraw/zinc/13/63/40/573136340.db2.gz	AHAHDAIKKQYTDZ-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
COc1cc(C#C[C@@H](C)O)sn1	642852692	573136458	/nfs/dbraw/zinc/13/64/58/573136458.db2.gz	UXFHGHRVAUXYPO-ZCFIWIBFSA-N	0	0	183.232	0.593	10	30		ACEERN
N#Cc1cn([C@H]2CCC[C@@H]2O)nc1N	123699599	573136489	/nfs/dbraw/zinc/13/64/89/573136489.db2.gz	RZWNFQGOFSOAEE-YUMQZZPRSA-N	0	0	192.222	0.423	10	30		ACEERN
O=CCCN1O[C@H](C2CC2)CC1=O	257956455	573136501	/nfs/dbraw/zinc/13/65/01/573136501.db2.gz	WWPBUCYYEMDIQD-QMMMGPOBSA-N	0	0	183.207	0.518	10	30		ACEERN
C=C1CCN(C(C)=O)C1	145955624	573136936	/nfs/dbraw/zinc/13/69/36/573136936.db2.gz	YVXRJBCWFHFQIA-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
CCc1ncc(CO)c(/C=N/O)c1O	238284034	573136586	/nfs/dbraw/zinc/13/65/86/573136586.db2.gz	AVPTZVMYGXKZSJ-NYYWCZLTSA-N	0	0	196.206	0.650	10	30		ACEERN
COc1ccc([C@@H](N)C#N)nn1	259601397	573136686	/nfs/dbraw/zinc/13/66/86/573136686.db2.gz	GQCYPUAJEAHWQT-YFKPBYRVSA-N	0	0	164.168	0.009	10	30		ACEERN
CC(=O)[C@H]1CCCN(CC#N)C1	82644651	573136796	/nfs/dbraw/zinc/13/67/96/573136796.db2.gz	CSPHJFXZECMANR-VIFPVBQESA-N	0	0	166.224	0.811	10	30		ACEERN
C#C/C=C/[C@@H](O)[C@@H](C)OCC	238284624	573136854	/nfs/dbraw/zinc/13/68/54/573136854.db2.gz	CBZCWHOVWNWEGA-VRIGTBSNSA-N	0	0	154.209	0.962	10	30		ACEERN
CCc1oc(C(=O)CN)cc1C#N	74306467	573136901	/nfs/dbraw/zinc/13/69/01/573136901.db2.gz	UWAVCTAZNHFJQW-UHFFFAOYSA-N	0	0	178.191	0.855	10	30		ACEERN
C#CCNC(=O)CC(=O)OCCC	308215670	573136992	/nfs/dbraw/zinc/13/69/92/573136992.db2.gz	JEGNIASEMBIOAR-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
COc1ccc([C@H](N)C#N)nn1	259601394	573137197	/nfs/dbraw/zinc/13/71/97/573137197.db2.gz	GQCYPUAJEAHWQT-RXMQYKEDSA-N	0	0	164.168	0.009	10	30		ACEERN
CC[C@H]1CC(=O)N(CC=O)N1C	258535797	573137510	/nfs/dbraw/zinc/13/75/10/573137510.db2.gz	NVUNMHKJDCRCRG-ZETCQYMHSA-N	0	0	170.212	0.043	10	30		ACEERN
CC[C@@H]1CC(=O)N(CC=O)N1C	258535794	573137959	/nfs/dbraw/zinc/13/79/59/573137959.db2.gz	NVUNMHKJDCRCRG-SSDOTTSWSA-N	0	0	170.212	0.043	10	30		ACEERN
C=CC(=O)CF	114929754	573138176	/nfs/dbraw/zinc/13/81/76/573138176.db2.gz	GDABGNCKLYBRLM-UHFFFAOYSA-N	0	0	88.081	0.711	10	30		ACEERN
CCC(=O)Nc1oncc1C#N	306548147	573138331	/nfs/dbraw/zinc/13/83/31/573138331.db2.gz	NYEHURFLYNUWPY-UHFFFAOYSA-N	0	0	165.152	0.895	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cc(N)n1	306856875	573138449	/nfs/dbraw/zinc/13/84/49/573138449.db2.gz	YQQCOXPAFSZLLX-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C#CCCC(=O)N(C)c1nncs1	308281213	573138571	/nfs/dbraw/zinc/13/85/71/573138571.db2.gz	XVGKPBHOHBPAMR-UHFFFAOYSA-N	0	0	195.247	0.914	10	30		ACEERN
CCn1c(C)nc(N)c1C#N	238289697	573138654	/nfs/dbraw/zinc/13/86/54/573138654.db2.gz	BHNZYXULYSABHR-UHFFFAOYSA-N	0	0	150.185	0.665	10	30		ACEERN
N#Cc1nc2cnc(=O)[nH]c2s1	306546106	573138702	/nfs/dbraw/zinc/13/87/02/573138702.db2.gz	HGXVFRSWAAJWFL-UHFFFAOYSA-N	0	0	178.176	0.664	10	30		ACEERN
C#CCCC(=O)N[C@@H](C#C)COC	308281228	573139021	/nfs/dbraw/zinc/13/90/21/573139021.db2.gz	XVYBBOVYAGSFCD-VIFPVBQESA-N	0	0	179.219	0.164	10	30		ACEERN
COCCn1c(C#N)cnc1N(C)C	259341252	573138770	/nfs/dbraw/zinc/13/87/70/573138770.db2.gz	LVHDSDKXLDXWLJ-UHFFFAOYSA-N	0	0	194.238	0.467	10	30		ACEERN
C=CC[C@H](O)CC=O	141961705	573138854	/nfs/dbraw/zinc/13/88/54/573138854.db2.gz	BQOHQFKFWDHEFO-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(C)CN(C)C(=O)COCCO	308280664	573138858	/nfs/dbraw/zinc/13/88/58/573138858.db2.gz	XPZVBESXTYYZKZ-UHFFFAOYSA-N	0	0	187.239	0.030	10	30		ACEERN
CC(C)N1C(=O)COC[C@@H]1C#N	259340710	573138927	/nfs/dbraw/zinc/13/89/27/573138927.db2.gz	NWCRERXUDVNYQP-ZETCQYMHSA-N	0	0	168.196	0.146	10	30		ACEERN
C#CC[C@H](C)OC(=O)c1nc[nH]n1	308280826	573139114	/nfs/dbraw/zinc/13/91/14/573139114.db2.gz	WXKMTAZYWSCIIC-LURJTMIESA-N	0	0	179.179	0.373	10	30		ACEERN
C#CC[C@@H](C)OC(=O)c1nc[nH]n1	308280828	573139221	/nfs/dbraw/zinc/13/92/21/573139221.db2.gz	WXKMTAZYWSCIIC-ZCFIWIBFSA-N	0	0	179.179	0.373	10	30		ACEERN
CC[C@](C)(O)C(N)=CC(C)=O	238289834	573139255	/nfs/dbraw/zinc/13/92/55/573139255.db2.gz	ZIFAHTTUAMNMOT-TVSKSKRASA-N	0	0	157.213	0.579	10	30		ACEERN
C=C[C@@H](C)[C@@H](C)C(=O)NOCCO	308280715	573139283	/nfs/dbraw/zinc/13/92/83/573139283.db2.gz	WVFJIJGGYJAZEC-HTQZYQBOSA-N	0	0	187.239	0.485	10	30		ACEERN
C=C[C@@H](C)[C@H](C)C(=O)NOCCO	308280719	573139482	/nfs/dbraw/zinc/13/94/82/573139482.db2.gz	WVFJIJGGYJAZEC-SFYZADRCSA-N	0	0	187.239	0.485	10	30		ACEERN
CC[C@@H](C)NC(=O)NC(=O)CC#N	238289571	573139469	/nfs/dbraw/zinc/13/94/69/573139469.db2.gz	HRXIZGXWTCKODV-ZCFIWIBFSA-N	0	0	183.211	0.524	10	30		ACEERN
C[C@@H]1Nc2c(coc2C#N)NC1=O	259344226	573139789	/nfs/dbraw/zinc/13/97/89/573139789.db2.gz	MBCCVOAGXVNCHI-BYPYZUCNSA-N	0	0	177.163	0.904	10	30		ACEERN
CC[C@H]1CCC(=O)N1CC=O	238289305	573139660	/nfs/dbraw/zinc/13/96/60/573139660.db2.gz	CQTVYYOVZYOCCZ-ZETCQYMHSA-N	0	0	155.197	0.586	10	30		ACEERN
Cc1cnn(-c2ncncc2C#N)c1	306851819	573139700	/nfs/dbraw/zinc/13/97/00/573139700.db2.gz	RDPGPCXCBATXOS-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
N#CC[C@H](N)c1c[nH+]ccc1N	104661302	573139751	/nfs/dbraw/zinc/13/97/51/573139751.db2.gz	IKBULCGTIFVZBU-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)NOCCO	308280720	573139762	/nfs/dbraw/zinc/13/97/62/573139762.db2.gz	WVFJIJGGYJAZEC-YUMQZZPRSA-N	0	0	187.239	0.485	10	30		ACEERN
CC(C)CNOCC=O	114891319	573140114	/nfs/dbraw/zinc/14/01/14/573140114.db2.gz	CJTJEMNZQLZVIW-UHFFFAOYSA-N	0	0	131.175	0.363	10	30		ACEERN
CC[C@@H]1N=C(NC#N)O[C@@H]1C	238289329	573140106	/nfs/dbraw/zinc/14/01/06/573140106.db2.gz	HVEMXVRPEHYYER-RITPCOANSA-N	0	0	153.185	0.610	10	30		ACEERN
Cc1cc(C#N)n2ncnc2n1	142097194	573140070	/nfs/dbraw/zinc/14/00/70/573140070.db2.gz	WZWHNWUJZBBMBK-UHFFFAOYSA-N	0	0	159.152	0.304	10	30		ACEERN
CC(C)N1C(=O)COC[C@H]1C#N	259340706	573140178	/nfs/dbraw/zinc/14/01/78/573140178.db2.gz	NWCRERXUDVNYQP-SSDOTTSWSA-N	0	0	168.196	0.146	10	30		ACEERN
Cc1nn2cc(C#N)cnc2c1C=O	257953459	573140219	/nfs/dbraw/zinc/14/02/19/573140219.db2.gz	WLOUPPAAYIHVTC-UHFFFAOYSA-N	0	0	186.174	0.722	10	30		ACEERN
Cc1[nH]c(-c2ccn(C)n2)nc1C#N	259341361	573140262	/nfs/dbraw/zinc/14/02/62/573140262.db2.gz	CFAPCQJYCAKEHR-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
O=CCCN1O[C@@H](C2CC2)CC1=O	257956453	573140294	/nfs/dbraw/zinc/14/02/94/573140294.db2.gz	WWPBUCYYEMDIQD-MRVPVSSYSA-N	0	0	183.207	0.518	10	30		ACEERN
N#CCNc1cc(NC2CC2)ncn1	258548405	573140369	/nfs/dbraw/zinc/14/03/69/573140369.db2.gz	ADTQLJUQLXOBMG-UHFFFAOYSA-N	0	0	189.222	0.986	10	30		ACEERN
O=C[C@@H](O)CCc1ccccc1O	257956485	573140400	/nfs/dbraw/zinc/14/04/00/573140400.db2.gz	WXFHJZTXRTVYTM-VIFPVBQESA-N	0	0	180.203	0.885	10	30		ACEERN
CC[C@](C)(O)C#CCC=O	238289352	573140435	/nfs/dbraw/zinc/14/04/35/573140435.db2.gz	INAOUKQETFTHGA-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
CC(=O)C1CCN(CC#N)CC1	82644830	573140539	/nfs/dbraw/zinc/14/05/39/573140539.db2.gz	SNZPERHTMVDCMF-UHFFFAOYSA-N	0	0	166.224	0.811	10	30		ACEERN
CC[C@@H]1N=C(NC#N)O[C@H]1C	238289342	573140574	/nfs/dbraw/zinc/14/05/74/573140574.db2.gz	HVEMXVRPEHYYER-WDSKDSINSA-N	0	0	153.185	0.610	10	30		ACEERN
CCOC(=O)C(=O)C=C1CC1	238289340	573140695	/nfs/dbraw/zinc/14/06/95/573140695.db2.gz	VOUMPNKAJREZPA-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
C[C@H]1OCC[C@H]1C(=O)N(C)CC=O	714637127	573140722	/nfs/dbraw/zinc/14/07/22/573140722.db2.gz	GEYWZRZKRADVGQ-HTQZYQBOSA-N	0	0	185.223	0.069	10	30		ACEERN
N#CCc1cc([C@@H]([NH3+])CO)cs1	104662566	573140743	/nfs/dbraw/zinc/14/07/43/573140743.db2.gz	JBDMLNJFJWKNGC-QMMMGPOBSA-N	0	0	182.248	0.806	10	30		ACEERN
CC[C@](C)(O)C#CC#CC[C@@H](C)O	238289279	573140756	/nfs/dbraw/zinc/14/07/56/573140756.db2.gz	SIMCLYFOKFJERR-MNOVXSKESA-N	0	0	180.247	0.925	10	30		ACEERN
C=C[C@H](O)C#C[C@@](C)(O)CC	238289496	573140806	/nfs/dbraw/zinc/14/08/06/573140806.db2.gz	WDMREVKHRNCZLV-IUCAKERBSA-N	0	0	154.209	0.698	10	30		ACEERN
CC(=O)[C@@H]1CCCN(CC#N)C1	82644650	573140819	/nfs/dbraw/zinc/14/08/19/573140819.db2.gz	CSPHJFXZECMANR-SECBINFHSA-N	0	0	166.224	0.811	10	30		ACEERN
C#CC[C@H](O)[C@H]1C[C@@H]1OC	689923907	573140850	/nfs/dbraw/zinc/14/08/50/573140850.db2.gz	CXPQKBIFPHPFLX-CSMHCCOUSA-N	0	0	140.182	0.406	10	30		ACEERN
C#CC[C@H](O)[C@@H]1C[C@H]1OC	689923906	573140891	/nfs/dbraw/zinc/14/08/91/573140891.db2.gz	CXPQKBIFPHPFLX-BIIVOSGPSA-N	0	0	140.182	0.406	10	30		ACEERN
CN1N=C[C@@H]2C[C@H](C=O)CC[C@H]21	257732342	573141025	/nfs/dbraw/zinc/14/10/25/573141025.db2.gz	SACKUZNAQDUMBW-HRDYMLBCSA-N	0	0	166.224	0.901	10	30		ACEERN
CCO[C@H]1OCCC/C1=N/O	238299381	573141043	/nfs/dbraw/zinc/14/10/43/573141043.db2.gz	ZLLWZFFGNVFDGF-VQKCLUMFSA-N	0	0	159.185	0.990	10	30		ACEERN
CC[C@](C)(O)C#CC#CC[C@H](C)O	238289288	573141116	/nfs/dbraw/zinc/14/11/16/573141116.db2.gz	SIMCLYFOKFJERR-QWRGUYRKSA-N	0	0	180.247	0.925	10	30		ACEERN
Cn1nc(N2CCCC2)c(C#N)c1N	227316271	573141233	/nfs/dbraw/zinc/14/12/33/573141233.db2.gz	ILSNOANDQIPZCG-UHFFFAOYSA-N	0	0	191.238	0.474	10	30		ACEERN
C=C[C@H](C)NC(=O)CCNC(C)=O	308267551	573141387	/nfs/dbraw/zinc/14/13/87/573141387.db2.gz	QLUMOQBLXVUEHJ-ZETCQYMHSA-N	0	0	184.239	0.203	10	30		ACEERN
CC[C@H](S[C@@H](C)CO)/C(N)=N/O	162438411	573141627	/nfs/dbraw/zinc/14/16/27/573141627.db2.gz	QSSMEZKQOWBIFM-WDSKDSINSA-N	0	0	192.284	0.625	10	30		ACEERN
CCOC(=O)C(=O)C(C)(C)S	238289127	573141798	/nfs/dbraw/zinc/14/17/98/573141798.db2.gz	ZHGBZTVRXZQTMM-UHFFFAOYSA-N	0	0	176.237	0.827	10	30		ACEERN
CC[C@](C)(C#CCO)OC	238299767	573142005	/nfs/dbraw/zinc/14/20/05/573142005.db2.gz	UDWLYBRQDSJEAG-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
N#CC[C@H](N)c1cc(CO)ccn1	104664027	573142075	/nfs/dbraw/zinc/14/20/75/573142075.db2.gz	ZAGXEZWIEDONID-QMMMGPOBSA-N	0	0	177.207	0.487	10	30		ACEERN
CC[C@](C)(O)C#CC#CCCO	238289254	573142271	/nfs/dbraw/zinc/14/22/71/573142271.db2.gz	VNUQFJXACMWADN-JTQLQIEISA-N	0	0	166.220	0.537	10	30		ACEERN
N#CC[C@H](N)c1cncc(N)c1	104663666	573142282	/nfs/dbraw/zinc/14/22/82/573142282.db2.gz	FEEOELPUKHTMKJ-QMMMGPOBSA-N	0	0	162.196	0.577	10	30		ACEERN
C#CC[C@H](O)[C@@H]1C[C@@H]1OC	689923909	573142287	/nfs/dbraw/zinc/14/22/87/573142287.db2.gz	CXPQKBIFPHPFLX-FXQIFTODSA-N	0	0	140.182	0.406	10	30		ACEERN
CC[C@](C)(O)C#CCCO	238289431	573142350	/nfs/dbraw/zinc/14/23/50/573142350.db2.gz	HJKKHGBTEFLDKT-QMMMGPOBSA-N	0	0	142.198	0.533	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(COC)CC1	308277030	573142400	/nfs/dbraw/zinc/14/24/00/573142400.db2.gz	WEQJAEPWNJCQHX-MRVPVSSYSA-N	0	0	182.219	0.978	10	30		ACEERN
CN1N=C[C@@H]2C[C@@H](C=O)CC[C@H]21	257732349	573142556	/nfs/dbraw/zinc/14/25/56/573142556.db2.gz	SACKUZNAQDUMBW-XHNCKOQMSA-N	0	0	166.224	0.901	10	30		ACEERN
C=C[C@@H](O)C#C[C@@](C)(O)CC	238289584	573142564	/nfs/dbraw/zinc/14/25/64/573142564.db2.gz	WDMREVKHRNCZLV-BDAKNGLRSA-N	0	0	154.209	0.698	10	30		ACEERN
N#Cc1ccccc1NCO	258548425	573142625	/nfs/dbraw/zinc/14/26/25/573142625.db2.gz	AECPVTAMVKCTIR-UHFFFAOYSA-N	0	0	148.165	0.920	10	30		ACEERN
CCOC(=O)[C@@]12C=CC(=O)[C@@H]1C2	238289795	573142632	/nfs/dbraw/zinc/14/26/32/573142632.db2.gz	KFTHDHLVZURVCF-IMTBSYHQSA-N	0	0	166.176	0.695	10	30		ACEERN
N#CC[C@H](N)c1cccc(N)n1	104665302	573142664	/nfs/dbraw/zinc/14/26/64/573142664.db2.gz	XNSLCOIRTJWBRG-LURJTMIESA-N	0	0	162.196	0.577	10	30		ACEERN
CC[C@](C)(O)C#CC#CCCCO	238289236	573142703	/nfs/dbraw/zinc/14/27/03/573142703.db2.gz	CJIPOFJDYIXMPE-NSHDSACASA-N	0	0	180.247	0.927	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(COC)CC1	308277032	573142857	/nfs/dbraw/zinc/14/28/57/573142857.db2.gz	WEQJAEPWNJCQHX-QMMMGPOBSA-N	0	0	182.219	0.978	10	30		ACEERN
N#CC[C@H](N)c1ccc(CO)nc1	104664095	573142877	/nfs/dbraw/zinc/14/28/77/573142877.db2.gz	MBNYPQZYIBYMDQ-VIFPVBQESA-N	0	0	177.207	0.487	10	30		ACEERN
CN1N=C[C@@H]2C[C@@H](C=O)CC[C@@H]21	257732338	573143049	/nfs/dbraw/zinc/14/30/49/573143049.db2.gz	SACKUZNAQDUMBW-CIUDSAMLSA-N	0	0	166.224	0.901	10	30		ACEERN
C=CCO[C@H](C)C(=O)OCC(C)=O	308269645	573144278	/nfs/dbraw/zinc/14/42/78/573144278.db2.gz	RJXNXBINVIYIIP-MRVPVSSYSA-N	0	0	186.207	0.710	10	30		ACEERN
CO[C@@]1(CC=O)CCOC1	258545711	573143142	/nfs/dbraw/zinc/14/31/42/573143142.db2.gz	OYJGBXHRYVFIDH-ZETCQYMHSA-N	0	0	144.170	0.381	10	30		ACEERN
C[C@@H](O)[C@@H](C)n1cc(C#N)cn1	306399053	573143163	/nfs/dbraw/zinc/14/31/63/573143163.db2.gz	LXJDXYFLJCDIFL-RNFRBKRXSA-N	0	0	165.196	0.697	10	30		ACEERN
CC[C@H](NC1=CC(=O)CC1)C(=O)OC	308503848	573143217	/nfs/dbraw/zinc/14/32/17/573143217.db2.gz	XWBNSISSWRHYMB-VIFPVBQESA-N	0	0	197.234	0.774	10	30		ACEERN
N#CC[C@@H](N)c1ccncc1N	104663807	573143245	/nfs/dbraw/zinc/14/32/45/573143245.db2.gz	FRFUHMDEZIWGNJ-SSDOTTSWSA-N	0	0	162.196	0.577	10	30		ACEERN
CC(C)[C@@](C)(NC[C@@H](C)C#N)C(N)=O	308503102	573143315	/nfs/dbraw/zinc/14/33/15/573143315.db2.gz	XORXKLOEDUGROC-WCBMZHEXSA-N	0	0	197.282	0.636	10	30		ACEERN
N#CC[C@H](N)c1ccncc1N	104663811	573143460	/nfs/dbraw/zinc/14/34/60/573143460.db2.gz	FRFUHMDEZIWGNJ-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
C#CC[C@H](O)[C@H]1C[C@H]1OC	689923911	573143480	/nfs/dbraw/zinc/14/34/80/573143480.db2.gz	CXPQKBIFPHPFLX-GJMOJQLCSA-N	0	0	140.182	0.406	10	30		ACEERN
CC(C)[C@](C)(NC[C@H](C)C#N)C(N)=O	308503101	573143496	/nfs/dbraw/zinc/14/34/96/573143496.db2.gz	XORXKLOEDUGROC-SCZZXKLOSA-N	0	0	197.282	0.636	10	30		ACEERN
Cc1nc2c(C#N)n[nH]c2c(=O)[nH]1	259342664	573143683	/nfs/dbraw/zinc/14/36/83/573143683.db2.gz	FKHYSLQTQVYGBL-UHFFFAOYSA-N	0	0	175.151	0.239	10	30		ACEERN
COCCON=C(N)c1ccco1	308503564	573143791	/nfs/dbraw/zinc/14/37/91/573143791.db2.gz	YDBURBPXRWGWLV-UHFFFAOYSA-N	0	0	184.195	0.563	10	30		ACEERN
C=CCCN1C(=O)CC[C@H]1O	223909553	573143927	/nfs/dbraw/zinc/14/39/27/573143927.db2.gz	KAAMRABQFGBECJ-SSDOTTSWSA-N	0	0	155.197	0.503	10	30		ACEERN
CCCN(CC(F)F)C(N=N)NC	387526805	573144077	/nfs/dbraw/zinc/14/40/77/573144077.db2.gz	XHUJDZXZLKSSCA-UHFFFAOYSA-N	0	0	194.229	0.413	10	30		ACEERN
CC[C@](C)(O)CCC#CCO	238290422	573144099	/nfs/dbraw/zinc/14/40/99/573144099.db2.gz	STFIHWBPNMOMNK-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
CO[C@]1(CC=O)CCOC1	258545707	573144129	/nfs/dbraw/zinc/14/41/29/573144129.db2.gz	OYJGBXHRYVFIDH-SSDOTTSWSA-N	0	0	144.170	0.381	10	30		ACEERN
CC(=O)/C(C)=N/C=O	197005665	573144200	/nfs/dbraw/zinc/14/42/00/573144200.db2.gz	ZBWSBOLZOCKANC-GQCTYLIASA-N	0	0	113.116	0.193	10	30		ACEERN
CC[C@@H](NC1=CC(=O)CC1)C(=O)OC	308503847	573144287	/nfs/dbraw/zinc/14/42/87/573144287.db2.gz	XWBNSISSWRHYMB-SECBINFHSA-N	0	0	197.234	0.774	10	30		ACEERN
CC[C@H](C=O)[C@@H](C)OC=O	238290965	573144293	/nfs/dbraw/zinc/14/42/93/573144293.db2.gz	ZETJAAPKFUFIPF-RNFRBKRXSA-N	0	0	144.170	0.773	10	30		ACEERN
N#CCCC(=O)c1cn[nH]c1	259602342	573144387	/nfs/dbraw/zinc/14/43/87/573144387.db2.gz	CZFPMFVFIQPIPM-UHFFFAOYSA-N	0	0	149.153	0.896	10	30		ACEERN
CN1N=C[C@@H]2C[C@H](C=O)CC[C@@H]21	257732346	573144677	/nfs/dbraw/zinc/14/46/77/573144677.db2.gz	SACKUZNAQDUMBW-VGMNWLOBSA-N	0	0	166.224	0.901	10	30		ACEERN
N#CCCNCC(=O)Nc1ccon1	308502777	573144728	/nfs/dbraw/zinc/14/47/28/573144728.db2.gz	BEZXBLJOIFMKRN-UHFFFAOYSA-N	0	0	194.194	0.116	10	30		ACEERN
C=CCNCC(=O)c1c(C)cnn1C	308503494	573144754	/nfs/dbraw/zinc/14/47/54/573144754.db2.gz	XTXGZRWFCIDZDK-UHFFFAOYSA-N	0	0	193.250	0.687	10	30		ACEERN
N#Cc1cc(N2C[C@@H](O)CO2)ccn1	306397517	573144915	/nfs/dbraw/zinc/14/49/15/573144915.db2.gz	JNXAHKYDLADRPM-SECBINFHSA-N	0	0	191.190	0.066	10	30		ACEERN
CCOC(=O)[C@]1(C#N)NC[C@@H]2C[C@@H]21	238290007	573144978	/nfs/dbraw/zinc/14/49/78/573144978.db2.gz	COJNDDSFDDXSOZ-ACLDMZEESA-N	0	0	180.207	0.051	10	30		ACEERN
Cc1ccnc(-n2cc(C#N)cn2)n1	306395500	573145045	/nfs/dbraw/zinc/14/50/45/573145045.db2.gz	PGKWGZPMLQZEEU-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C#CCC(=O)N[C@@H](C)c1ncc[nH]1	235498260	573145192	/nfs/dbraw/zinc/14/51/92/573145192.db2.gz	QPQXJPHWXJEAEU-ZETCQYMHSA-N	0	0	177.207	0.610	10	30		ACEERN
C[C@@H]1OCC[C@H]1C(=O)N(C)CC=O	714637131	573145355	/nfs/dbraw/zinc/14/53/55/573145355.db2.gz	GEYWZRZKRADVGQ-JGVFFNPUSA-N	0	0	185.223	0.069	10	30		ACEERN
CON=Cc1ccc(O)c(CO)c1	308502968	573145386	/nfs/dbraw/zinc/14/53/86/573145386.db2.gz	XTVBALSRMGJDHA-UHFFFAOYSA-N	0	0	181.191	0.865	10	30		ACEERN
C[C@H](O)[C@H](C)n1cc(C#N)cn1	306399049	573145420	/nfs/dbraw/zinc/14/54/20/573145420.db2.gz	LXJDXYFLJCDIFL-BQBZGAKWSA-N	0	0	165.196	0.697	10	30		ACEERN
CN(C)C#CC(=O)c1cc[nH]c1	259343474	573145624	/nfs/dbraw/zinc/14/56/24/573145624.db2.gz	VIQZPHWKPNVGHL-UHFFFAOYSA-N	0	0	162.192	0.720	10	30		ACEERN
C[C@@H]1OCC[C@@H]1C(=O)N(C)CC=O	714637137	573145629	/nfs/dbraw/zinc/14/56/29/573145629.db2.gz	GEYWZRZKRADVGQ-YUMQZZPRSA-N	0	0	185.223	0.069	10	30		ACEERN
C[C@H]1OCC[C@@H]1C(=O)N(C)CC=O	714637132	573145737	/nfs/dbraw/zinc/14/57/37/573145737.db2.gz	GEYWZRZKRADVGQ-SFYZADRCSA-N	0	0	185.223	0.069	10	30		ACEERN
Cc1ccc(C(=O)N(C)CC=O)cn1	714637740	573145822	/nfs/dbraw/zinc/14/58/22/573145822.db2.gz	MBJLCHHQKBTCMV-UHFFFAOYSA-N	0	0	192.218	0.661	10	30		ACEERN
N#CC[C@@H](N)c1ccc(=O)[nH]c1	104663711	573145888	/nfs/dbraw/zinc/14/58/88/573145888.db2.gz	PKSUEWRJULQDRW-SSDOTTSWSA-N	0	0	163.180	0.701	10	30		ACEERN
C[C@@H](C#N)Cc1ncno1	235494759	573146004	/nfs/dbraw/zinc/14/60/04/573146004.db2.gz	KYYVOWSQEVFDSG-RXMQYKEDSA-N	0	0	137.142	0.772	10	30		ACEERN
CC(C)[C@@](C)(NC[C@H](C)C#N)C(N)=O	308503099	573146214	/nfs/dbraw/zinc/14/62/14/573146214.db2.gz	XORXKLOEDUGROC-PSASIEDQSA-N	0	0	197.282	0.636	10	30		ACEERN
N#Cc1cocc1[C@H]([NH3+])CC(=O)[O-]	306394415	573146236	/nfs/dbraw/zinc/14/62/36/573146236.db2.gz	DQCXVMMPHYEGBC-SSDOTTSWSA-N	0	0	180.163	0.626	10	30		ACEERN
C=CCOC(=O)c1cc(N)n[nH]1	114943185	573146358	/nfs/dbraw/zinc/14/63/58/573146358.db2.gz	RYRJGENEUOOJLE-UHFFFAOYSA-N	0	0	167.168	0.335	10	30		ACEERN
N#Cc1cocc1[C@@H]([NH3+])CC(=O)[O-]	306394416	573146360	/nfs/dbraw/zinc/14/63/60/573146360.db2.gz	DQCXVMMPHYEGBC-ZETCQYMHSA-N	0	0	180.163	0.626	10	30		ACEERN
CC(C)[C@](C)(NC[C@@H](C)C#N)C(N)=O	308503103	573146482	/nfs/dbraw/zinc/14/64/82/573146482.db2.gz	XORXKLOEDUGROC-WPRPVWTQSA-N	0	0	197.282	0.636	10	30		ACEERN
C#C[C@H](O)C(F)(F)F	114983864	573146494	/nfs/dbraw/zinc/14/64/94/573146494.db2.gz	XFIIUSOIWQBJDV-VKHMYHEASA-N	0	0	124.061	0.543	10	30		ACEERN
CCc1nnc(N=[N+]=[N-])n1N	238290082	573147144	/nfs/dbraw/zinc/14/71/44/573147144.db2.gz	WSDZTFLRZWQEBI-UHFFFAOYSA-N	0	0	153.149	0.496	10	30		ACEERN
C#C[C@@H](O)CSCC	114960747	573147145	/nfs/dbraw/zinc/14/71/45/573147145.db2.gz	ZDXJTYWVROIHKF-ZCFIWIBFSA-N	0	0	130.212	0.734	10	30		ACEERN
N#C[C@H]1CCSC[C@@H]1O	258539363	573147148	/nfs/dbraw/zinc/14/71/48/573147148.db2.gz	OJPATEHDCXQMJA-RITPCOANSA-N	0	0	143.211	0.624	10	30		ACEERN
CC(C)C(=N)NC#N	82664232	573147155	/nfs/dbraw/zinc/14/71/55/573147155.db2.gz	AYAKJWABHUBIIX-UHFFFAOYSA-N	0	0	111.148	0.481	10	30		ACEERN
C#CC[N@@H+](C)CCOC(=O)CCC	308502886	573147159	/nfs/dbraw/zinc/14/71/59/573147159.db2.gz	XSHLSCXDYHXPCK-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
N#C[C@H]1CCSC[C@H]1O	258539361	573147162	/nfs/dbraw/zinc/14/71/62/573147162.db2.gz	OJPATEHDCXQMJA-PHDIDXHHSA-N	0	0	143.211	0.624	10	30		ACEERN
CC(=O)[C@@H]1CCCCN1CC#N	82645127	573147178	/nfs/dbraw/zinc/14/71/78/573147178.db2.gz	KJPGFEGDSAGFNR-VIFPVBQESA-N	0	0	166.224	0.953	10	30		ACEERN
N#CC[C@H](N)c1cncc(C#N)c1	104664846	573147245	/nfs/dbraw/zinc/14/72/45/573147245.db2.gz	BNZKILXZHXQWKA-VIFPVBQESA-N	0	0	172.191	0.867	10	30		ACEERN
Cc1nc(N)ccc1[C@@H](N)CC#N	104664971	573147326	/nfs/dbraw/zinc/14/73/26/573147326.db2.gz	ZBGFAFVYMXNUMS-QMMMGPOBSA-N	0	0	176.223	0.886	10	30		ACEERN
N#Cc1cc(N2C[C@H](O)CO2)ccn1	306397518	573147526	/nfs/dbraw/zinc/14/75/26/573147526.db2.gz	JNXAHKYDLADRPM-VIFPVBQESA-N	0	0	191.190	0.066	10	30		ACEERN
C[C@H](O)[C@@H](C)n1cc(C#N)cn1	306399055	573147559	/nfs/dbraw/zinc/14/75/59/573147559.db2.gz	LXJDXYFLJCDIFL-RQJHMYQMSA-N	0	0	165.196	0.697	10	30		ACEERN
N#C[C@@H](NC(=O)CCC=O)C1CC1	308287974	573147739	/nfs/dbraw/zinc/14/77/39/573147739.db2.gz	AACHBABFXLYUNZ-MRVPVSSYSA-N	0	0	180.207	0.384	10	30		ACEERN
C#C[C@](C)(O)C(F)(F)F	114960298	573147830	/nfs/dbraw/zinc/14/78/30/573147830.db2.gz	UTBLHEIETFFHJJ-BYPYZUCNSA-N	0	0	138.088	0.933	10	30		ACEERN
C=C[C@H](C)NN1CCOCC1	235511200	573147884	/nfs/dbraw/zinc/14/78/84/573147884.db2.gz	GKXXQNCFMLYWNY-QMMMGPOBSA-N	0	0	156.229	0.398	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=O)C1CC1	308288353	573148568	/nfs/dbraw/zinc/14/85/68/573148568.db2.gz	BFBWGAAUDZNXBC-ZETCQYMHSA-N	0	0	184.191	0.056	10	30		ACEERN
CN(C(=O)CCC=O)[C@@H]1CCOC1	308503928	573148642	/nfs/dbraw/zinc/14/86/42/573148642.db2.gz	YFAKEVKCVVFKRS-MRVPVSSYSA-N	0	0	185.223	0.213	10	30		ACEERN
C#CCOCCc1nc(SC)no1	308288297	573148607	/nfs/dbraw/zinc/14/86/07/573148607.db2.gz	BXFLERKJWCOCKS-UHFFFAOYSA-N	0	0	198.247	0.984	10	30		ACEERN
CC(=O)[C@H]1CCCCN1CC#N	82645128	573148699	/nfs/dbraw/zinc/14/86/99/573148699.db2.gz	KJPGFEGDSAGFNR-SECBINFHSA-N	0	0	166.224	0.953	10	30		ACEERN
N#CC[C@H](N)c1ccc(C#N)nc1	104666035	573148711	/nfs/dbraw/zinc/14/87/11/573148711.db2.gz	DPGYCHMZIHBIDL-VIFPVBQESA-N	0	0	172.191	0.867	10	30		ACEERN
C=CCCC[C@@H](NN)c1cnn(C)n1	308504291	573148976	/nfs/dbraw/zinc/14/89/76/573148976.db2.gz	YCGLZSXYRZWQCG-MRVPVSSYSA-N	0	0	195.270	0.676	10	30		ACEERN
CC[C@@H]1O[C@H](OC)C[C@@H]1C=O	238292326	573148996	/nfs/dbraw/zinc/14/89/96/573148996.db2.gz	PMVWOFWTXYVDEV-CSMHCCOUSA-N	0	0	158.197	0.973	10	30		ACEERN
C#CCONC[C@H](O)c1cccs1	308504905	573149058	/nfs/dbraw/zinc/14/90/58/573149058.db2.gz	YRHVYFQIPKPWLU-QMMMGPOBSA-N	0	0	197.259	0.936	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](C)COC	308504084	573149102	/nfs/dbraw/zinc/14/91/02/573149102.db2.gz	YIAVTCUJQCVBAF-QMMMGPOBSA-N	0	0	183.251	0.797	10	30		ACEERN
C=CCCN1C(=O)CC[C@@H]1O	223909598	573149251	/nfs/dbraw/zinc/14/92/51/573149251.db2.gz	KAAMRABQFGBECJ-ZETCQYMHSA-N	0	0	155.197	0.503	10	30		ACEERN
CCONOC(=O)CCC(C)(C)O	308288228	573149321	/nfs/dbraw/zinc/14/93/21/573149321.db2.gz	BVGICRFTXHJAGW-UHFFFAOYSA-N	0	0	191.227	0.537	10	30		ACEERN
Cn1ccnc1-c1cnc(CC#N)cn1	259601837	573149379	/nfs/dbraw/zinc/14/93/79/573149379.db2.gz	BEMGQDBEIMOFFD-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
CC(C)C[C@](C)(NCC#N)C(N)=O	308287665	573149469	/nfs/dbraw/zinc/14/94/69/573149469.db2.gz	ZSHAIIPQDOLKGM-VIFPVBQESA-N	0	0	183.255	0.390	10	30		ACEERN
CC[C@@H]1O[C@@](C)(O)C=CC1=O	238291809	573150416	/nfs/dbraw/zinc/15/04/16/573150416.db2.gz	OLOQYGBRDFIRHI-JGVFFNPUSA-N	0	0	156.181	0.629	10	30		ACEERN
Nc1cccc2nc(CS)nn12	258539764	573149831	/nfs/dbraw/zinc/14/98/31/573149831.db2.gz	NIMWJTRRMSJVSG-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
CC[C@H](CC#N)N(C)C(N)=O	238292008	573149894	/nfs/dbraw/zinc/14/98/94/573149894.db2.gz	VADQBCJSVSQILH-ZCFIWIBFSA-N	0	0	155.201	0.689	10	30		ACEERN
C=CCOCCOC(=O)COCC	308288683	573149933	/nfs/dbraw/zinc/14/99/33/573149933.db2.gz	CILHLCWZVBQIEY-UHFFFAOYSA-N	0	0	188.223	0.769	10	30		ACEERN
COCCON=Cc1nccn1C	308504906	573150207	/nfs/dbraw/zinc/15/02/07/573150207.db2.gz	YRKLECKRPHCWQC-UHFFFAOYSA-N	0	0	183.211	0.417	10	30		ACEERN
C=CCO[C@@H](O)COCC	238292370	573150250	/nfs/dbraw/zinc/15/02/50/573150250.db2.gz	OHXDPTVROFBHAT-SSDOTTSWSA-N	0	0	146.186	0.544	10	30		ACEERN
C[C@H](CC#N)N1CC[C@@H](O)C1	82666513	573150261	/nfs/dbraw/zinc/15/02/61/573150261.db2.gz	VFYFEHYXOUQJFL-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CCOCCOC(=O)[C@H](C)OC	308288174	573150304	/nfs/dbraw/zinc/15/03/04/573150304.db2.gz	AOANTHUMEGFNHG-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
CC#CCCNC(C)(C)C(=O)OC	308287978	573150387	/nfs/dbraw/zinc/15/03/87/573150387.db2.gz	BSBHKCGIQUCQTD-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CC(C)(F)F	308287753	573150564	/nfs/dbraw/zinc/15/05/64/573150564.db2.gz	ZUSRZFKMYLCKSG-LURJTMIESA-N	0	0	193.193	0.695	10	30		ACEERN
CC(C)C[C@@](C)(NCC#N)C(N)=O	308287664	573150573	/nfs/dbraw/zinc/15/05/73/573150573.db2.gz	ZSHAIIPQDOLKGM-SECBINFHSA-N	0	0	183.255	0.390	10	30		ACEERN
CC1(C)CC(=O)N(CC=O)O1	258541898	573150610	/nfs/dbraw/zinc/15/06/10/573150610.db2.gz	ONPXIPBVVZZUSD-UHFFFAOYSA-N	0	0	157.169	0.128	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](C)COC	308504083	573150661	/nfs/dbraw/zinc/15/06/61/573150661.db2.gz	YIAVTCUJQCVBAF-MRVPVSSYSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCONC[C@@H](O)c1cccs1	308504904	573150734	/nfs/dbraw/zinc/15/07/34/573150734.db2.gz	YRHVYFQIPKPWLU-MRVPVSSYSA-N	0	0	197.259	0.936	10	30		ACEERN
C[NH+](C)CC#CCC(=O)[O-]	258551021	573150792	/nfs/dbraw/zinc/15/07/92/573150792.db2.gz	PKUDXWPIRJSLFL-UHFFFAOYSA-N	0	0	141.170	0.026	10	30		ACEERN
CCOC(=O)C(=O)C1=C(C)C1	238291578	573151331	/nfs/dbraw/zinc/15/13/31/573151331.db2.gz	TYIRXQRTPWVDNC-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
C=CCCC[C@H](NN)c1cnn(C)n1	308504292	573151350	/nfs/dbraw/zinc/15/13/50/573151350.db2.gz	YCGLZSXYRZWQCG-QMMMGPOBSA-N	0	0	195.270	0.676	10	30		ACEERN
CC(C)N(CC#N)C(=O)C1COC1	308287866	573151351	/nfs/dbraw/zinc/15/13/51/573151351.db2.gz	ZWLYGJZCIKFVIV-UHFFFAOYSA-N	0	0	182.223	0.393	10	30		ACEERN
C#CC[C@@H](CC)CC(N)=O	238291828	573151385	/nfs/dbraw/zinc/15/13/85/573151385.db2.gz	BKDWNBDVAHDGKJ-SSDOTTSWSA-N	0	0	139.198	0.911	10	30		ACEERN
C=CCOCCOC(=O)[C@@H](C)OC	308288171	573151388	/nfs/dbraw/zinc/15/13/88/573151388.db2.gz	AOANTHUMEGFNHG-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
CCc1nnc2n1C[C@@H](C=O)C2	238291405	573151625	/nfs/dbraw/zinc/15/16/25/573151625.db2.gz	WEWSEXMTSGGLQW-LURJTMIESA-N	0	0	165.196	0.212	10	30		ACEERN
C=CCN[C@@H](C#N)c1cnn(C)n1	308288365	573151669	/nfs/dbraw/zinc/15/16/69/573151669.db2.gz	BJVNSSFKMUHGBR-ZETCQYMHSA-N	0	0	177.211	0.155	10	30		ACEERN
CON=CC(=O)N1CCC[C@H](C)C1	308287706	573151704	/nfs/dbraw/zinc/15/17/04/573151704.db2.gz	CPNDUUFRRGZQIE-QMMMGPOBSA-N	0	0	184.239	0.877	10	30		ACEERN
N#C[C@@H]1CCOC(=O)N1C1CC1	259345493	573151892	/nfs/dbraw/zinc/15/18/92/573151892.db2.gz	OCGAYFHQLCENOT-ZETCQYMHSA-N	0	0	166.180	0.883	10	30		ACEERN
CC[C@@H]1O[C@](C)(O)C=CC1=O	238292598	573152398	/nfs/dbraw/zinc/15/23/98/573152398.db2.gz	OLOQYGBRDFIRHI-YUMQZZPRSA-N	0	0	156.181	0.629	10	30		ACEERN
CCn1c(O)c(N)c(C)c(C#N)c1=O	238292497	573152450	/nfs/dbraw/zinc/15/24/50/573152450.db2.gz	SIXUAWVKDBEKRY-UHFFFAOYSA-N	0	0	193.206	0.336	10	30		ACEERN
CC[C@H](C=O)[C@H](C)OC=O	238291233	573152460	/nfs/dbraw/zinc/15/24/60/573152460.db2.gz	ZETJAAPKFUFIPF-NKWVEPMBSA-N	0	0	144.170	0.773	10	30		ACEERN
CC#CCCOC(=O)c1cn[nH]c1	308282341	573152999	/nfs/dbraw/zinc/15/29/99/573152999.db2.gz	YJEDZEHVTCTRJO-UHFFFAOYSA-N	0	0	178.191	0.980	10	30		ACEERN
C=CCC(=O)OC[C@@H]1CCOCO1	308283130	573152824	/nfs/dbraw/zinc/15/28/24/573152824.db2.gz	YRIGTCHWMYVQBC-QMMMGPOBSA-N	0	0	186.207	0.869	10	30		ACEERN
C=CCN1C(=O)C[C@H](C#N)[C@@H]1C	259348565	573152836	/nfs/dbraw/zinc/15/28/36/573152836.db2.gz	JQRNRCMTDISSJR-JGVFFNPUSA-N	0	0	164.208	0.933	10	30		ACEERN
C[C@H](O)CNC1=CC(=O)CCC1	223915791	573152854	/nfs/dbraw/zinc/15/28/54/573152854.db2.gz	YJABGMJZYHXJOY-ZETCQYMHSA-N	0	0	169.224	0.594	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])[C@@H](C)C(C)C	308288850	573152865	/nfs/dbraw/zinc/15/28/65/573152865.db2.gz	CMQFRBKFOYJFJN-DTWKUNHWSA-N	0	0	183.251	0.955	10	30		ACEERN
CC[C@H](C)CN=NC[C@@H](C)O	393504219	573152889	/nfs/dbraw/zinc/15/28/89/573152889.db2.gz	HAHFDUZRSWNUML-JGVFFNPUSA-N	0	0	158.245	0.989	10	30		ACEERN
C=C(C)COC(=O)c1cnnn1C	308253332	573152915	/nfs/dbraw/zinc/15/29/15/573152915.db2.gz	HCNNIXXLCVNHMV-UHFFFAOYSA-N	0	0	181.195	0.548	10	30		ACEERN
CCOC[C@H]1CC[C@@H](C=O)O1	238292620	573153225	/nfs/dbraw/zinc/15/32/25/573153225.db2.gz	VFGWNKNOSOMKKZ-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H](CC#N)N1CC[C@@H](O)C1	82666512	573153213	/nfs/dbraw/zinc/15/32/13/573153213.db2.gz	VFYFEHYXOUQJFL-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
CCOC(=O)OCC#CCO	238291987	573153248	/nfs/dbraw/zinc/15/32/48/573153248.db2.gz	FEXYQYHROPFNSZ-UHFFFAOYSA-N	0	0	158.153	0.155	10	30		ACEERN
CC[C@@](C)(C#CCO)OC	238292398	573153254	/nfs/dbraw/zinc/15/32/54/573153254.db2.gz	UDWLYBRQDSJEAG-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C=CCN1C(=O)C[C@@H](C#N)[C@H]1C	259348567	573153267	/nfs/dbraw/zinc/15/32/67/573153267.db2.gz	JQRNRCMTDISSJR-SFYZADRCSA-N	0	0	164.208	0.933	10	30		ACEERN
N#CC[C@@H](N)c1cccc(C=O)n1	104667530	573153339	/nfs/dbraw/zinc/15/33/39/573153339.db2.gz	SGLWGBWXEBVJIE-MRVPVSSYSA-N	0	0	175.191	0.808	10	30		ACEERN
N#CC[C@H](N)c1cccc(C=O)n1	104667533	573153414	/nfs/dbraw/zinc/15/34/14/573153414.db2.gz	SGLWGBWXEBVJIE-QMMMGPOBSA-N	0	0	175.191	0.808	10	30		ACEERN
CCc1nnc2n1C[C@H](C=O)C2	238291285	573153427	/nfs/dbraw/zinc/15/34/27/573153427.db2.gz	WEWSEXMTSGGLQW-ZCFIWIBFSA-N	0	0	165.196	0.212	10	30		ACEERN
C=C[C@H]([NH3+])c1cc(C(=O)[O-])ccn1	104666502	573153452	/nfs/dbraw/zinc/15/34/52/573153452.db2.gz	JGYLAJOKYXJNMT-ZETCQYMHSA-N	0	0	178.191	0.966	10	30		ACEERN
CC[C@@H](C)CN=NC[C@@H](C)O	393504217	573153508	/nfs/dbraw/zinc/15/35/08/573153508.db2.gz	HAHFDUZRSWNUML-HTQZYQBOSA-N	0	0	158.245	0.989	10	30		ACEERN
COCC(C)N=Nc1ccn(C)n1	308283163	573153620	/nfs/dbraw/zinc/15/36/20/573153620.db2.gz	YTLNRLPTOZNBIU-UHFFFAOYSA-N	0	0	182.227	0.854	10	30		ACEERN
C[C@H](C#N)CNCc1cnc(N)s1	308283457	573153666	/nfs/dbraw/zinc/15/36/66/573153666.db2.gz	XUUWKCZPXZCGHT-ZCFIWIBFSA-N	0	0	196.279	0.975	10	30		ACEERN
C=CC(=O)[C@@H]1CN(C)CCO1	85792752	573153681	/nfs/dbraw/zinc/15/36/81/573153681.db2.gz	WISYMHVYDRHONT-QMMMGPOBSA-N	0	0	155.197	0.072	10	30		ACEERN
COCCNN=Cc1cccnc1	308505636	573153695	/nfs/dbraw/zinc/15/36/95/573153695.db2.gz	ZARBXYOMEAKPRI-UHFFFAOYSA-N	0	0	179.223	0.652	10	30		ACEERN
C#C[C@H](COC)NCc1cc[nH]n1	308282446	573153717	/nfs/dbraw/zinc/15/37/17/573153717.db2.gz	YLLPJUBKUVYYRO-MRVPVSSYSA-N	0	0	179.223	0.148	10	30		ACEERN
COC[C@@H](C#N)N(C)C[C@@H](C)CO	308507318	573159365	/nfs/dbraw/zinc/15/93/65/573159365.db2.gz	ZXBWKZGAAQWZHZ-RKDXNWHRSA-N	0	0	186.255	0.085	10	30		ACEERN
C[C@@H](C#N)CNCc1cnc(N)s1	308283456	573154013	/nfs/dbraw/zinc/15/40/13/573154013.db2.gz	XUUWKCZPXZCGHT-LURJTMIESA-N	0	0	196.279	0.975	10	30		ACEERN
CC[C@](C)(O)[C@@](C)(O)C#C/C=C/CO	238291346	573154049	/nfs/dbraw/zinc/15/40/49/573154049.db2.gz	WQCXWJRPKCEFBU-BZCKNUJPSA-N	0	0	198.262	0.450	10	30		ACEERN
COCCO[C@H](C)C(=O)OCC#N	308506782	573154075	/nfs/dbraw/zinc/15/40/75/573154075.db2.gz	ZOARENSSFSJQAY-SSDOTTSWSA-N	0	0	187.195	0.105	10	30		ACEERN
C=C(C)CN(C)C(=O)CN1CCC1	308281864	573154168	/nfs/dbraw/zinc/15/41/68/573154168.db2.gz	YEAAOHDYKQEBJC-UHFFFAOYSA-N	0	0	182.267	0.727	10	30		ACEERN
C#C[C@H](O)C/C=C/C	115009653	573154317	/nfs/dbraw/zinc/15/43/17/573154317.db2.gz	MAIAJIOFZLUVCD-MZTFZBDOSA-N	0	0	110.156	0.947	10	30		ACEERN
C[C@@H](O)CNC1=CC(=O)CCC1	223915843	573154327	/nfs/dbraw/zinc/15/43/27/573154327.db2.gz	YJABGMJZYHXJOY-SSDOTTSWSA-N	0	0	169.224	0.594	10	30		ACEERN
C=CC[C@@H](CC(=O)OC)NC(=O)C=C	35975875	573154430	/nfs/dbraw/zinc/15/44/30/573154430.db2.gz	VLVXYBQCBKZPCZ-QMMMGPOBSA-N	0	0	197.234	0.796	10	30		ACEERN
C=CCC(=O)OC[C@H]1CCOCO1	308283129	573154480	/nfs/dbraw/zinc/15/44/80/573154480.db2.gz	YRIGTCHWMYVQBC-MRVPVSSYSA-N	0	0	186.207	0.869	10	30		ACEERN
C[C@H](CC#N)N1CCO[C@H](C#N)C1	82666517	573154518	/nfs/dbraw/zinc/15/45/18/573154518.db2.gz	VSUVTOHUAAUBND-RKDXNWHRSA-N	0	0	179.223	0.513	10	30		ACEERN
COCCCC=NNC[C@@H](C)CO	308506938	573154571	/nfs/dbraw/zinc/15/45/71/573154571.db2.gz	ZSQCTYUWGVKEOR-SECBINFHSA-N	0	0	188.271	0.617	10	30		ACEERN
COCc1ccnc(/C(N)=N/O)c1	82668689	573154583	/nfs/dbraw/zinc/15/45/83/573154583.db2.gz	HEZWOHIDHOELBU-UHFFFAOYSA-N	0	0	181.195	0.323	10	30		ACEERN
C#C[C@H](COC)N[C@@H](CC)C(=O)OC	308506347	573154639	/nfs/dbraw/zinc/15/46/39/573154639.db2.gz	IUOYYOYTLKGLGN-BDAKNGLRSA-N	0	0	199.250	0.176	10	30		ACEERN
C=CC(=O)[C@H]1CN(C)CCO1	85792754	573154650	/nfs/dbraw/zinc/15/46/50/573154650.db2.gz	WISYMHVYDRHONT-MRVPVSSYSA-N	0	0	155.197	0.072	10	30		ACEERN
C[C@@H](CC#N)N1CCO[C@H](C#N)C1	82666516	573154769	/nfs/dbraw/zinc/15/47/69/573154769.db2.gz	VSUVTOHUAAUBND-DTWKUNHWSA-N	0	0	179.223	0.513	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])[C@H](C)C(C)C	308288847	573154729	/nfs/dbraw/zinc/15/47/29/573154729.db2.gz	CMQFRBKFOYJFJN-BDAKNGLRSA-N	0	0	183.251	0.955	10	30		ACEERN
C#C[C@@H](COC)N[C@@H](CC)C(=O)OC	308506352	573154756	/nfs/dbraw/zinc/15/47/56/573154756.db2.gz	IUOYYOYTLKGLGN-IUCAKERBSA-N	0	0	199.250	0.176	10	30		ACEERN
C=CCOC(=O)[C@@H]1COCCN1C	308283885	573154786	/nfs/dbraw/zinc/15/47/86/573154786.db2.gz	ZKKFLFANEPZDLX-QMMMGPOBSA-N	0	0	185.223	0.046	10	30		ACEERN
COCCON=C(C)c1cn[nH]c1	308506206	573154902	/nfs/dbraw/zinc/15/49/02/573154902.db2.gz	ZGLQSXGUAFUERA-UHFFFAOYSA-N	0	0	183.211	0.797	10	30		ACEERN
CC[C@](C)(S)[C@H](N)C(=O)OC	238292998	573154919	/nfs/dbraw/zinc/15/49/19/573154919.db2.gz	MJPMGSGXCQMURF-VDTYLAMSSA-N	0	0	177.269	0.585	10	30		ACEERN
CN(CCC#N)C(=O)C1=CCCO1	308506862	573154944	/nfs/dbraw/zinc/15/49/44/573154944.db2.gz	ZPVQWFKPUDMEBZ-UHFFFAOYSA-N	0	0	180.207	0.663	10	30		ACEERN
C#C[C@H](COC)N[C@H](CC)C(=O)OC	308506354	573155053	/nfs/dbraw/zinc/15/50/53/573155053.db2.gz	IUOYYOYTLKGLGN-RKDXNWHRSA-N	0	0	199.250	0.176	10	30		ACEERN
CCOC(=O)CNc1n[nH]cc1C#N	308506799	573155101	/nfs/dbraw/zinc/15/51/01/573155101.db2.gz	JBQGCJGYAUYSMB-UHFFFAOYSA-N	0	0	194.194	0.256	10	30		ACEERN
CC1=NC([C@H](C#N)NC(C)C)=S=C1	642853463	573155126	/nfs/dbraw/zinc/15/51/26/573155126.db2.gz	CWGXWSRJJDKTDX-QMMMGPOBSA-N	0	0	195.291	0.648	10	30		ACEERN
CC[C@H](C)C=NNC[C@H](C)O	393504224	573156894	/nfs/dbraw/zinc/15/68/94/573156894.db2.gz	HAHFDUZRSWNUML-YUMQZZPRSA-N	0	0	158.245	0.989	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)CC(F)F	308279592	573155239	/nfs/dbraw/zinc/15/52/39/573155239.db2.gz	WLAOLILZHCCLEF-ZCFIWIBFSA-N	0	0	193.193	0.695	10	30		ACEERN
CC(C)OCCN(CC#N)CC#N	308283967	573155301	/nfs/dbraw/zinc/15/53/01/573155301.db2.gz	YBQUCDMQZKUSQT-UHFFFAOYSA-N	0	0	181.239	0.761	10	30		ACEERN
C=CCN1C(=O)C[C@H](C#N)[C@H]1C	259348563	573155312	/nfs/dbraw/zinc/15/53/12/573155312.db2.gz	JQRNRCMTDISSJR-HTQZYQBOSA-N	0	0	164.208	0.933	10	30		ACEERN
COC(=O)/C(C(=O)C(C)C)=C(\C)N	308282597	573155313	/nfs/dbraw/zinc/15/53/13/573155313.db2.gz	YLNGNBGOCITENA-VOTSOKGWSA-N	0	0	185.223	0.617	10	30		ACEERN
CC#CC(=O)N[C@H](CC)CCOC	308234285	573156236	/nfs/dbraw/zinc/15/62/36/573156236.db2.gz	QHBTZEQMRQCQEW-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1OCC[C@H]1C	123734237	573155509	/nfs/dbraw/zinc/15/55/09/573155509.db2.gz	YLVSSBGFEBRNNB-HRDYMLBCSA-N	0	0	196.250	0.782	10	30		ACEERN
C=CCCN(C)C(=O)CN1CCC1	308506725	573155534	/nfs/dbraw/zinc/15/55/34/573155534.db2.gz	ZNMKPQUKZYWFPZ-UHFFFAOYSA-N	0	0	182.267	0.727	10	30		ACEERN
C=C(OC)[C@H]1NC(=O)[C@@H]1CC	238294038	573155627	/nfs/dbraw/zinc/15/56/27/573155627.db2.gz	PCHXIEOJHNFZLH-RNFRBKRXSA-N	0	0	155.197	0.671	10	30		ACEERN
CC[C@@H](C)C=NNC[C@H](C)O	393504223	573155629	/nfs/dbraw/zinc/15/56/29/573155629.db2.gz	HAHFDUZRSWNUML-SFYZADRCSA-N	0	0	158.245	0.989	10	30		ACEERN
C#CCOC(=O)COCCOCC	308288937	573155641	/nfs/dbraw/zinc/15/56/41/573155641.db2.gz	CMBZHZNAMICDOI-UHFFFAOYSA-N	0	0	186.207	0.216	10	30		ACEERN
C=CCOC(=O)[C@H]1COCCN1C	308283884	573155674	/nfs/dbraw/zinc/15/56/74/573155674.db2.gz	ZKKFLFANEPZDLX-MRVPVSSYSA-N	0	0	185.223	0.046	10	30		ACEERN
C=CCCN1CCNC[C@@H]1C#N	85804365	573156911	/nfs/dbraw/zinc/15/69/11/573156911.db2.gz	LYEFTSITZRLZPK-VIFPVBQESA-N	0	0	165.240	0.360	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C(C)(F)F	308283965	573155752	/nfs/dbraw/zinc/15/57/52/573155752.db2.gz	YBPGOCPXJSMJPM-LURJTMIESA-N	0	0	193.193	0.695	10	30		ACEERN
N#C[C@H]1CNCCN1C1CCCC1	85803884	573155783	/nfs/dbraw/zinc/15/57/83/573155783.db2.gz	ZDGRIYKWPPPCCR-JTQLQIEISA-N	0	0	179.267	0.726	10	30		ACEERN
CN(C)/N=C/C(C)(C)CO	238294385	573155858	/nfs/dbraw/zinc/15/58/58/573155858.db2.gz	RUVIDXXQPUSOHD-VMPITWQZSA-N	0	0	144.218	0.552	10	30		ACEERN
C=CCN1C(=O)C[C@@H](C#N)[C@@H]1C	259348570	573155885	/nfs/dbraw/zinc/15/58/85/573155885.db2.gz	JQRNRCMTDISSJR-YUMQZZPRSA-N	0	0	164.208	0.933	10	30		ACEERN
CC(C)N(CC#N)Cc1cnc(N)o1	308506400	573155904	/nfs/dbraw/zinc/15/59/04/573155904.db2.gz	IVZNBJIJVNSOCL-UHFFFAOYSA-N	0	0	194.238	0.991	10	30		ACEERN
C=C[C@H](C)N1CCNC[C@@H]1C#N	85804673	573155994	/nfs/dbraw/zinc/15/59/94/573155994.db2.gz	QUTIOPJORAQEBQ-IUCAKERBSA-N	0	0	165.240	0.358	10	30		ACEERN
CC(C)C1(C/C(N)=N\O)OCCO1	115028573	573156000	/nfs/dbraw/zinc/15/60/00/573156000.db2.gz	HSAXXVIZLQEPLB-UHFFFAOYSA-N	0	0	188.227	0.522	10	30		ACEERN
N#C[C@@H]1CNCCN1C1CCCC1	85803885	573156045	/nfs/dbraw/zinc/15/60/45/573156045.db2.gz	ZDGRIYKWPPPCCR-SNVBAGLBSA-N	0	0	179.267	0.726	10	30		ACEERN
CC(C)C(=O)OCC1(C#N)COC1	308284555	573156050	/nfs/dbraw/zinc/15/60/50/573156050.db2.gz	YITCPWQREBZEPE-UHFFFAOYSA-N	0	0	183.207	0.726	10	30		ACEERN
C#C[C@@H](COC)N[C@H](CC)C(=O)OC	308506350	573156095	/nfs/dbraw/zinc/15/60/95/573156095.db2.gz	IUOYYOYTLKGLGN-DTWKUNHWSA-N	0	0	199.250	0.176	10	30		ACEERN
N#C[C@@H]1CNCCN1CC1CC1	85803891	573156126	/nfs/dbraw/zinc/15/61/26/573156126.db2.gz	QHWJLYFIZZASIZ-SECBINFHSA-N	0	0	165.240	0.194	10	30		ACEERN
C=CCCN1CCNC[C@H]1C#N	85804368	573156136	/nfs/dbraw/zinc/15/61/36/573156136.db2.gz	LYEFTSITZRLZPK-SECBINFHSA-N	0	0	165.240	0.360	10	30		ACEERN
N#C[C@H]1CCOC(=O)N1C1CC1	259345489	573156179	/nfs/dbraw/zinc/15/61/79/573156179.db2.gz	OCGAYFHQLCENOT-SSDOTTSWSA-N	0	0	166.180	0.883	10	30		ACEERN
N#C[C@H]1CNCCN1CC1CC1	85803888	573156335	/nfs/dbraw/zinc/15/63/35/573156335.db2.gz	QHWJLYFIZZASIZ-VIFPVBQESA-N	0	0	165.240	0.194	10	30		ACEERN
CC(C)CN1CCNC[C@H]1C#N	85803992	573156979	/nfs/dbraw/zinc/15/69/79/573156979.db2.gz	ACLULGVDGMNHMO-SECBINFHSA-N	0	0	167.256	0.440	10	30		ACEERN
N#C[C@H]1CNCCN1CC1CCC1	85804149	573156392	/nfs/dbraw/zinc/15/63/92/573156392.db2.gz	BBMVVKQZKCXUBL-JTQLQIEISA-N	0	0	179.267	0.584	10	30		ACEERN
N#C[C@H]1CNCCN1CC(F)F	85805509	573156435	/nfs/dbraw/zinc/15/64/35/573156435.db2.gz	ROYFOPXKUKITME-LURJTMIESA-N	0	0	175.182	0.049	10	30		ACEERN
CCCCN1CCNC[C@@H]1C#N	85804006	573156515	/nfs/dbraw/zinc/15/65/15/573156515.db2.gz	UEDAJLRHFZKWKK-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
CC(C)(C#N)NC(=O)c1csnn1	82687025	573156533	/nfs/dbraw/zinc/15/65/33/573156533.db2.gz	LEKZHTQRNAJNSZ-UHFFFAOYSA-N	0	0	196.235	0.570	10	30		ACEERN
C=C(CC)CN1CCNC[C@H]1C#N	85805482	573156542	/nfs/dbraw/zinc/15/65/42/573156542.db2.gz	IDGLYHMCDYDJMN-SNVBAGLBSA-N	0	0	179.267	0.750	10	30		ACEERN
CC[C@@H](C)CN1CCNC[C@@H]1C#N	85804381	573156598	/nfs/dbraw/zinc/15/65/98/573156598.db2.gz	AFTOUFCXAJQCMZ-ZJUUUORDSA-N	0	0	181.283	0.830	10	30		ACEERN
CC(C)N1CCNC[C@H]1C#N	85804539	573156612	/nfs/dbraw/zinc/15/66/12/573156612.db2.gz	LNFOHXSATRGBON-MRVPVSSYSA-N	0	0	153.229	0.192	10	30		ACEERN
CC[C@H](C)N1CCNC[C@@H]1C#N	85804001	573156950	/nfs/dbraw/zinc/15/69/50/573156950.db2.gz	SWYUJRRIQBYOQS-IUCAKERBSA-N	0	0	167.256	0.582	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)c1cn[nH]n1	82687034	573156796	/nfs/dbraw/zinc/15/67/96/573156796.db2.gz	YWAYEOWDLGCFGQ-ZCFIWIBFSA-N	0	0	193.210	0.083	10	30		ACEERN
N#C[C@@H]1CNCCN1CC(F)(F)F	85803701	573158512	/nfs/dbraw/zinc/15/85/12/573158512.db2.gz	SCLVHLNVWWNXEY-ZCFIWIBFSA-N	0	0	193.172	0.346	10	30		ACEERN
CCOCCCN1CCNC[C@H]1C#N	85804774	573157354	/nfs/dbraw/zinc/15/73/54/573157354.db2.gz	BGLGLJKCAJWYSM-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CCCCCN1CCNC[C@@H]1C#N	85805355	573157463	/nfs/dbraw/zinc/15/74/63/573157463.db2.gz	DMBUTMONZDDKIK-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
N#CC[C@H](N)c1cc[nH]c(=O)c1	104669768	573157503	/nfs/dbraw/zinc/15/75/03/573157503.db2.gz	BVOABFHIQKFHII-ZETCQYMHSA-N	0	0	163.180	0.701	10	30		ACEERN
N#CCCCN1CCNC[C@@H]1C#N	85805182	573157525	/nfs/dbraw/zinc/15/75/25/573157525.db2.gz	ITTVTPIHWCFLSY-VIFPVBQESA-N	0	0	178.239	0.088	10	30		ACEERN
CC[C@@H](C#N)N1CCNC[C@@H]1C#N	85804198	573157563	/nfs/dbraw/zinc/15/75/63/573157563.db2.gz	HJIBNNCTLPUQHA-IUCAKERBSA-N	0	0	178.239	0.086	10	30		ACEERN
N#C[C@H]1CNCCN1CC1CCCC1	85803915	573157598	/nfs/dbraw/zinc/15/75/98/573157598.db2.gz	TYEPTFAGTNPOOW-NSHDSACASA-N	0	0	193.294	0.974	10	30		ACEERN
N#C[C@@H]1CNCCN1Cc1ccco1	85805529	573157609	/nfs/dbraw/zinc/15/76/09/573157609.db2.gz	MQBRZOUZQFKYPG-SECBINFHSA-N	0	0	191.234	0.577	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CCOC1	82677407	573157613	/nfs/dbraw/zinc/15/76/13/573157613.db2.gz	FXXOGCPFZIBUBG-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
COCCO[C@@H](C)C(=O)OCC#N	308506784	573157701	/nfs/dbraw/zinc/15/77/01/573157701.db2.gz	ZOARENSSFSJQAY-ZETCQYMHSA-N	0	0	187.195	0.105	10	30		ACEERN
C[C@H](NC(=O)[C@@H]1CC1(C)C)/C(N)=N/O	235503741	573157793	/nfs/dbraw/zinc/15/77/93/573157793.db2.gz	ACBQWSYMWAKAGS-WDSKDSINSA-N	0	0	199.254	0.284	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])[C@@H](C)C(C)C	308288855	573157807	/nfs/dbraw/zinc/15/78/07/573157807.db2.gz	CMQFRBKFOYJFJN-IUCAKERBSA-N	0	0	183.251	0.955	10	30		ACEERN
CC(C)=CCN1CCNC[C@@H]1C#N	85804857	573157818	/nfs/dbraw/zinc/15/78/18/573157818.db2.gz	DVMYKCCHNCNSFF-JTQLQIEISA-N	0	0	179.267	0.750	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@H]1C[C@@H]1C	308285223	573158554	/nfs/dbraw/zinc/15/85/54/573158554.db2.gz	BNCRSNIAEXFITB-FXQIFTODSA-N	0	0	183.207	0.724	10	30		ACEERN
CC[C@](C)(S)[C@@H](N)C(=O)OC	238292982	573157858	/nfs/dbraw/zinc/15/78/58/573157858.db2.gz	MJPMGSGXCQMURF-FSPLSTOPSA-N	0	0	177.269	0.585	10	30		ACEERN
N#C[C@@H]1CNCCN1C/C=C/Cl	85803846	573157883	/nfs/dbraw/zinc/15/78/83/573157883.db2.gz	JFYMTKVECDARGN-FHKCNRDCSA-N	0	0	185.658	0.536	10	30		ACEERN
N#C[C@H]1CNCCN1C/C=C/Cl	85803851	573157905	/nfs/dbraw/zinc/15/79/05/573157905.db2.gz	JFYMTKVECDARGN-CMLYIYFCSA-N	0	0	185.658	0.536	10	30		ACEERN
C[C@H](CC#N)N1CCNC[C@@H]1C#N	85804280	573158002	/nfs/dbraw/zinc/15/80/02/573158002.db2.gz	JGWDVGMKQWDFGL-BDAKNGLRSA-N	0	0	178.239	0.086	10	30		ACEERN
N#CC[C@H](N)c1ncccc1N	104670575	573158015	/nfs/dbraw/zinc/15/80/15/573158015.db2.gz	CRFLUMAWOQUKGB-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
CCCN1CCNC[C@H]1C#N	85805116	573158064	/nfs/dbraw/zinc/15/80/64/573158064.db2.gz	YEEPWTKYCLEAKE-MRVPVSSYSA-N	0	0	153.229	0.194	10	30		ACEERN
N#C[C@H]1CNCCN1CC(F)(F)F	85803706	573158081	/nfs/dbraw/zinc/15/80/81/573158081.db2.gz	SCLVHLNVWWNXEY-LURJTMIESA-N	0	0	193.172	0.346	10	30		ACEERN
N#C[C@H]1CNCCN1Cc1ccco1	85805525	573158548	/nfs/dbraw/zinc/15/85/48/573158548.db2.gz	MQBRZOUZQFKYPG-VIFPVBQESA-N	0	0	191.234	0.577	10	30		ACEERN
CCCN1CCNC[C@@H]1C#N	85805113	573158105	/nfs/dbraw/zinc/15/81/05/573158105.db2.gz	YEEPWTKYCLEAKE-QMMMGPOBSA-N	0	0	153.229	0.194	10	30		ACEERN
CN(C)/N=C/c1cnccc1[N+](=O)[O-]	238294596	573158205	/nfs/dbraw/zinc/15/82/05/573158205.db2.gz	NFZZIVXXTHAXEW-UXBLZVDNSA-N	0	0	194.194	0.885	10	30		ACEERN
N#C[C@@H]1CNCCN1CC1CCCC1	85803920	573158264	/nfs/dbraw/zinc/15/82/64/573158264.db2.gz	TYEPTFAGTNPOOW-LLVKDONJSA-N	0	0	193.294	0.974	10	30		ACEERN
N#C[C@@H]1CNCCN1CC(F)F	85805505	573158273	/nfs/dbraw/zinc/15/82/73/573158273.db2.gz	ROYFOPXKUKITME-ZCFIWIBFSA-N	0	0	175.182	0.049	10	30		ACEERN
CC(C)N1CCNC[C@@H]1C#N	85804537	573158307	/nfs/dbraw/zinc/15/83/07/573158307.db2.gz	LNFOHXSATRGBON-QMMMGPOBSA-N	0	0	153.229	0.192	10	30		ACEERN
C=C(CC)CN1CCNC[C@@H]1C#N	85805478	573158354	/nfs/dbraw/zinc/15/83/54/573158354.db2.gz	IDGLYHMCDYDJMN-JTQLQIEISA-N	0	0	179.267	0.750	10	30		ACEERN
N#C[C@H]1CNCCN1CCC1CC1	85805541	573158362	/nfs/dbraw/zinc/15/83/62/573158362.db2.gz	FULUXZOGWISZES-JTQLQIEISA-N	0	0	179.267	0.584	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1C[C@@H](C)O	306400359	573158439	/nfs/dbraw/zinc/15/84/39/573158439.db2.gz	OGAKKQIDHQUEAA-SSDOTTSWSA-N	0	0	192.218	0.409	10	30		ACEERN
CC(C)CCN1CCNC[C@@H]1C#N	85803733	573158468	/nfs/dbraw/zinc/15/84/68/573158468.db2.gz	LQVMDISXVXHXRV-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CC(C)CN1CCNC[C@@H]1C#N	85803988	573158485	/nfs/dbraw/zinc/15/84/85/573158485.db2.gz	ACLULGVDGMNHMO-VIFPVBQESA-N	0	0	167.256	0.440	10	30		ACEERN
C=CCOC(=O)[C@H](CC)C(=O)OC	308284920	573158598	/nfs/dbraw/zinc/15/85/98/573158598.db2.gz	CYPSBFQPGBCICP-SSDOTTSWSA-N	0	0	186.207	0.915	10	30		ACEERN
C=C(C)CNC(=O)N[C@H](C)CCO	308285582	573158735	/nfs/dbraw/zinc/15/87/35/573158735.db2.gz	YXVNDBIHPBIRCO-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
CC(C)CCN1CCNC[C@H]1C#N	85803737	573158840	/nfs/dbraw/zinc/15/88/40/573158840.db2.gz	LQVMDISXVXHXRV-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
C=C[C@@H](C)N1CCNC[C@@H]1C#N	85804677	573159931	/nfs/dbraw/zinc/15/99/31/573159931.db2.gz	QUTIOPJORAQEBQ-BDAKNGLRSA-N	0	0	165.240	0.358	10	30		ACEERN
C[C@@H](CC#N)N1CCNC[C@@H]1C#N	85804275	573158856	/nfs/dbraw/zinc/15/88/56/573158856.db2.gz	JGWDVGMKQWDFGL-IUCAKERBSA-N	0	0	178.239	0.086	10	30		ACEERN
CC[C@@H](C)N1CCNC[C@@H]1C#N	85803996	573158868	/nfs/dbraw/zinc/15/88/68/573158868.db2.gz	SWYUJRRIQBYOQS-BDAKNGLRSA-N	0	0	167.256	0.582	10	30		ACEERN
Cc1nnc(-c2nc(C#N)c(C)[nH]2)o1	259349404	573158879	/nfs/dbraw/zinc/15/88/79/573158879.db2.gz	CNOSQNLFTCABCU-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
N#CC[C@@H](N)c1cc[nH]c(=O)c1	104669766	573158889	/nfs/dbraw/zinc/15/88/89/573158889.db2.gz	BVOABFHIQKFHII-SSDOTTSWSA-N	0	0	163.180	0.701	10	30		ACEERN
Cc1cnc(C)c(N(C)CC=O)n1	714640004	573158922	/nfs/dbraw/zinc/15/89/22/573158922.db2.gz	AHQVPVKKMJDWGH-UHFFFAOYSA-N	0	0	179.223	0.729	10	30		ACEERN
CN(C)CC1=CC(=O)C(C)(C)O1	238293551	573158961	/nfs/dbraw/zinc/15/89/61/573158961.db2.gz	UHNXFMMHYYVUSW-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C=C(C)CN1CCNC[C@@H]1C#N	85804291	573159104	/nfs/dbraw/zinc/15/91/04/573159104.db2.gz	JZCJLWSNACOGRO-VIFPVBQESA-N	0	0	165.240	0.360	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@H]1OCC[C@H]1C	123733927	573159172	/nfs/dbraw/zinc/15/91/72/573159172.db2.gz	YLVSSBGFEBRNNB-VGMNWLOBSA-N	0	0	196.250	0.782	10	30		ACEERN
COCC[C@@H](C)C(=O)NCCC#N	308285194	573159957	/nfs/dbraw/zinc/15/99/57/573159957.db2.gz	BLAWWQNFNFTKAD-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
C#CCCOC(=O)[C@@H](C)NC(C)=O	308285029	573159295	/nfs/dbraw/zinc/15/92/95/573159295.db2.gz	YPWYCPJEWHPNGD-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
CC[C@H](C)CN1CCNC[C@@H]1C#N	85804386	573159392	/nfs/dbraw/zinc/15/93/92/573159392.db2.gz	AFTOUFCXAJQCMZ-UWVGGRQHSA-N	0	0	181.283	0.830	10	30		ACEERN
C[C@H](NC(=O)[C@H]1CC1(C)C)/C(N)=N/O	235504758	573159442	/nfs/dbraw/zinc/15/94/42/573159442.db2.gz	ACBQWSYMWAKAGS-NTSWFWBYSA-N	0	0	199.254	0.284	10	30		ACEERN
COC[C@@H](C#N)N(C)C[C@H](C)CO	308507316	573159521	/nfs/dbraw/zinc/15/95/21/573159521.db2.gz	ZXBWKZGAAQWZHZ-DTWKUNHWSA-N	0	0	186.255	0.085	10	30		ACEERN
C=C[C@]1(O)C[C@@H](OCC)CC1=O	238293135	573159544	/nfs/dbraw/zinc/15/95/44/573159544.db2.gz	KQFPSXLJNDOGJZ-CBAPKCEASA-N	0	0	170.208	0.672	10	30		ACEERN
CC(C)=CCN1CCNC[C@H]1C#N	85804860	573159556	/nfs/dbraw/zinc/15/95/56/573159556.db2.gz	DVMYKCCHNCNSFF-SNVBAGLBSA-N	0	0	179.267	0.750	10	30		ACEERN
C=CCOC(=O)[C@@H](CC)C(=O)OC	308284921	573159586	/nfs/dbraw/zinc/15/95/86/573159586.db2.gz	CYPSBFQPGBCICP-ZETCQYMHSA-N	0	0	186.207	0.915	10	30		ACEERN
C=C[C@@]1(O)C[C@@H](OCC)CC1=O	238293016	573159610	/nfs/dbraw/zinc/15/96/10/573159610.db2.gz	KQFPSXLJNDOGJZ-IONNQARKSA-N	0	0	170.208	0.672	10	30		ACEERN
CC[C@H](CC#N)N1CCNC[C@@H]1C#N	85805176	573159611	/nfs/dbraw/zinc/15/96/11/573159611.db2.gz	WYLRMVLYSZJTGR-ZJUUUORDSA-N	0	0	192.266	0.476	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC[C@@H]1C#N	85805171	573159801	/nfs/dbraw/zinc/15/98/01/573159801.db2.gz	WYLRMVLYSZJTGR-UWVGGRQHSA-N	0	0	192.266	0.476	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)O[C@@H](C)C#N	308285823	573159765	/nfs/dbraw/zinc/15/97/65/573159765.db2.gz	DHYFPTNXBPLCOB-BIIVOSGPSA-N	0	0	185.223	0.849	10	30		ACEERN
C/C=C/CN1CCNC[C@H]1C#N	85804080	573159789	/nfs/dbraw/zinc/15/97/89/573159789.db2.gz	QCOJSVWCMKJUNJ-GKQMSVHHSA-N	0	0	165.240	0.360	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)O[C@H](C)C#N	308285825	573159841	/nfs/dbraw/zinc/15/98/41/573159841.db2.gz	DHYFPTNXBPLCOB-RNJXMRFFSA-N	0	0	185.223	0.849	10	30		ACEERN
N#CCCCN1CCNC[C@H]1C#N	85805178	573159905	/nfs/dbraw/zinc/15/99/05/573159905.db2.gz	ITTVTPIHWCFLSY-SECBINFHSA-N	0	0	178.239	0.088	10	30		ACEERN
C=C(C)CNC(=O)CC(=O)N(C)C	308285180	573160261	/nfs/dbraw/zinc/16/02/61/573160261.db2.gz	BJVYXBUSNMASFG-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
C#CCNC(=O)N(OC)[C@H](C)CC	308285335	573160395	/nfs/dbraw/zinc/16/03/95/573160395.db2.gz	DCFJVNHOFZBJLM-MRVPVSSYSA-N	0	0	184.239	0.991	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)c1cn[nH]n1	82687035	573160540	/nfs/dbraw/zinc/16/05/40/573160540.db2.gz	YWAYEOWDLGCFGQ-LURJTMIESA-N	0	0	193.210	0.083	10	30		ACEERN
COc1nccc(C#N)c1O	260033593	573160587	/nfs/dbraw/zinc/16/05/87/573160587.db2.gz	HFXLBBOKHWFBRB-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)N(C)C	82687031	573160946	/nfs/dbraw/zinc/16/09/46/573160946.db2.gz	RAYKKBTZKOUHAX-ZETCQYMHSA-N	0	0	169.228	0.806	10	30		ACEERN
CC[C@@H](C)[C@H](CO)NC(=O)CC#N	308285959	573160624	/nfs/dbraw/zinc/16/06/24/573160624.db2.gz	DKUFTWWNJXVCFZ-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
C#CCC(CC#C)NC(=O)NOC	308284901	573160705	/nfs/dbraw/zinc/16/07/05/573160705.db2.gz	BJOHEFIXXJZYFU-UHFFFAOYSA-N	0	0	180.207	0.262	10	30		ACEERN
N#Cc1cccc(-c2cnnc(N)n2)c1	69637414	573160755	/nfs/dbraw/zinc/16/07/55/573160755.db2.gz	WMWMGRSYFCJCDZ-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
CC[C@@H](C)[C@@H](CO)NC(=O)CC#N	308285955	573160760	/nfs/dbraw/zinc/16/07/60/573160760.db2.gz	DKUFTWWNJXVCFZ-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCCNC(=O)[C@@H](C#N)C(C)=O	308285105	573160798	/nfs/dbraw/zinc/16/07/98/573160798.db2.gz	APBBONGOQCWQNO-QMMMGPOBSA-N	0	0	182.223	0.631	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)NCCC#N	123737918	573160902	/nfs/dbraw/zinc/16/09/02/573160902.db2.gz	IMKJICUAQMXFPU-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CCOC(C)(C)C(=O)OCC	238294637	573160977	/nfs/dbraw/zinc/16/09/77/573160977.db2.gz	UNBRYAOYHTYSRA-UHFFFAOYSA-N	0	0	170.208	0.978	10	30		ACEERN
CN1CCC2=C(CCCC2=O)C1=O	238294705	573160991	/nfs/dbraw/zinc/16/09/91/573160991.db2.gz	JHTRLLSULGBUSA-UHFFFAOYSA-N	0	0	179.219	0.898	10	30		ACEERN
N#CC[C@H](N)c1ccc(N)nc1	104672619	573161017	/nfs/dbraw/zinc/16/10/17/573161017.db2.gz	ILZVGBOGJRYFDJ-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
C#CCNC(=O)N(OC)[C@@H](C)CC	308285336	573161074	/nfs/dbraw/zinc/16/10/74/573161074.db2.gz	DCFJVNHOFZBJLM-QMMMGPOBSA-N	0	0	184.239	0.991	10	30		ACEERN
N#CC[C@H](N)c1cccc(C#N)n1	104672553	573161092	/nfs/dbraw/zinc/16/10/92/573161092.db2.gz	VPKGQGDMXYSBPU-QMMMGPOBSA-N	0	0	172.191	0.867	10	30		ACEERN
C#CCCCCC(=O)N1C[C@@H](O)CO1	308507438	573161097	/nfs/dbraw/zinc/16/10/97/573161097.db2.gz	ZUZXETWCZQFWPU-SECBINFHSA-N	0	0	197.234	0.315	10	30		ACEERN
Cc1cnc(CC#N)nn1	259602097	573161110	/nfs/dbraw/zinc/16/11/10/573161110.db2.gz	CUPQKDSRAPQZPJ-UHFFFAOYSA-N	0	0	134.142	0.246	10	30		ACEERN
C#CC(=O)N(C)[C@@H](CC)C(=O)OC	308285689	573161125	/nfs/dbraw/zinc/16/11/25/573161125.db2.gz	BTXKDNOWEBHVRK-ZETCQYMHSA-N	0	0	183.207	0.030	10	30		ACEERN
C=C(C)CNC(=O)N[C@@H](C)CCO	308285583	573161263	/nfs/dbraw/zinc/16/12/63/573161263.db2.gz	YXVNDBIHPBIRCO-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@@H]1C[C@H]1C	308285224	573161787	/nfs/dbraw/zinc/16/17/87/573161787.db2.gz	BNCRSNIAEXFITB-GJMOJQLCSA-N	0	0	183.207	0.724	10	30		ACEERN
C[C@H](C=O)CF	115073577	573161661	/nfs/dbraw/zinc/16/16/61/573161661.db2.gz	FGSQNGXPFOBJRZ-BYPYZUCNSA-N	0	0	90.097	0.791	10	30		ACEERN
C[NH+](C)CCn1cncc1C#N	259347092	573161723	/nfs/dbraw/zinc/16/17/23/573161723.db2.gz	MCXFYWNQGZRZME-UHFFFAOYSA-N	0	0	164.212	0.316	10	30		ACEERN
COc1cc(N)c(C#N)cc1O	221210826	573161767	/nfs/dbraw/zinc/16/17/67/573161767.db2.gz	WNFXPERGWUGQHN-UHFFFAOYSA-N	0	0	164.164	0.855	10	30		ACEERN
C=C(C)CNN=C1C(=O)OC[C@H]1C	308284779	573161842	/nfs/dbraw/zinc/16/18/42/573161842.db2.gz	CTXPZEINWAKBPX-SSDOTTSWSA-N	0	0	182.223	0.701	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)CCC=O	308284807	573161937	/nfs/dbraw/zinc/16/19/37/573161937.db2.gz	BGMYQLVFMARFCC-SECBINFHSA-N	0	0	181.235	0.884	10	30		ACEERN
C=C[C@H](O)C#C[C@](C)(O)CC	238297475	573161943	/nfs/dbraw/zinc/16/19/43/573161943.db2.gz	WDMREVKHRNCZLV-DTWKUNHWSA-N	0	0	154.209	0.698	10	30		ACEERN
N#CC[C@H](N)c1cnc(F)c(N)c1	104670612	573161983	/nfs/dbraw/zinc/16/19/83/573161983.db2.gz	ULJABYQPXRQTRW-LURJTMIESA-N	0	0	180.186	0.716	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)NCCC#N	308285868	573162167	/nfs/dbraw/zinc/16/21/67/573162167.db2.gz	YYELGZJFXWTOQB-QMMMGPOBSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCCNC(=O)[C@H](C#N)C(C)=O	308285104	573162191	/nfs/dbraw/zinc/16/21/91/573162191.db2.gz	APBBONGOQCWQNO-MRVPVSSYSA-N	0	0	182.223	0.631	10	30		ACEERN
Cc1nc2c([nH]1)CN(C)[C@@H]2C#N	259602291	573162208	/nfs/dbraw/zinc/16/22/08/573162208.db2.gz	CYCWLZQMBOQZIH-SSDOTTSWSA-N	0	0	162.196	0.728	10	30		ACEERN
C=C(C(C)(C)O)[C@@](O)(C#CCO)CC	238297943	573162232	/nfs/dbraw/zinc/16/22/32/573162232.db2.gz	MSFFKVIMMHYQTJ-NSHDSACASA-N	0	0	198.262	0.450	10	30		ACEERN
C#CC[C@H](CC)NC(=O)CCC=O	308284809	573162248	/nfs/dbraw/zinc/16/22/48/573162248.db2.gz	BGMYQLVFMARFCC-VIFPVBQESA-N	0	0	181.235	0.884	10	30		ACEERN
O=C[C@H]1Cc2cc(O)ccc2O1	257954376	573162291	/nfs/dbraw/zinc/16/22/91/573162291.db2.gz	FJLNJPWUOAYIQY-MRVPVSSYSA-N	0	0	164.160	0.895	10	30		ACEERN
C=C(C)CNN=C1C(=O)OC[C@@H]1C	308284783	573162475	/nfs/dbraw/zinc/16/24/75/573162475.db2.gz	CTXPZEINWAKBPX-ZETCQYMHSA-N	0	0	182.223	0.701	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)O[C@H](C)C#N	308285826	573162488	/nfs/dbraw/zinc/16/24/88/573162488.db2.gz	DHYFPTNXBPLCOB-XLPZGREQSA-N	0	0	185.223	0.849	10	30		ACEERN
O=C(C=C1CCCN1)CF	215083028	573162510	/nfs/dbraw/zinc/16/25/10/573162510.db2.gz	WTUVUIYRQXWAIH-GQCTYLIASA-N	0	0	143.161	0.792	10	30		ACEERN
CN(CC=O)c1ccc(C#N)cn1	714640056	573162527	/nfs/dbraw/zinc/16/25/27/573162527.db2.gz	BCEQUFJWPTVVKI-UHFFFAOYSA-N	0	0	175.191	0.588	10	30		ACEERN
CCc1ccc(C(=NN)NC)o1	85827337	573162557	/nfs/dbraw/zinc/16/25/57/573162557.db2.gz	GWFNRWLNDABQEE-UHFFFAOYSA-N	0	0	167.212	0.682	10	30		ACEERN
CC[C@](O)(C#CC(C)(C)O)[C@@H](C)O	238297918	573162564	/nfs/dbraw/zinc/16/25/64/573162564.db2.gz	KTHOOYBQTSJEBM-SCZZXKLOSA-N	0	0	186.251	0.283	10	30		ACEERN
CC[C@@H]1C(=O)CC/C1=N\NC(N)=S	238297267	573162646	/nfs/dbraw/zinc/16/26/46/573162646.db2.gz	FZUIDAGICQZLNC-XWLCDHMUSA-N	0	0	199.279	0.565	10	30		ACEERN
COC[C@H](C#N)N(C)C[C@H](C)CO	308507317	573162661	/nfs/dbraw/zinc/16/26/61/573162661.db2.gz	ZXBWKZGAAQWZHZ-IUCAKERBSA-N	0	0	186.255	0.085	10	30		ACEERN
CCC1(C2(C#N)COC2)COC1	258482372	573162675	/nfs/dbraw/zinc/16/26/75/573162675.db2.gz	CAJIRBZJCATPBQ-UHFFFAOYSA-N	0	0	167.208	0.953	10	30		ACEERN
CCOC(=O)/C=C\[C@@H]1C[C@@H]1C=O	215089898	573162988	/nfs/dbraw/zinc/16/29/88/573162988.db2.gz	CIARHMCZGOSKCN-PYWFFMSPSA-N	0	0	168.192	0.941	10	30		ACEERN
Cc1cnc([C@@H](N)C#N)n1C	259602243	573163026	/nfs/dbraw/zinc/16/30/26/573163026.db2.gz	CWWXHKSABFESJA-LURJTMIESA-N	0	0	150.185	0.252	10	30		ACEERN
O=C[C@@H]1Cc2cc(O)ccc2O1	257954379	573163034	/nfs/dbraw/zinc/16/30/34/573163034.db2.gz	FJLNJPWUOAYIQY-QMMMGPOBSA-N	0	0	164.160	0.895	10	30		ACEERN
CC[C@H](CC=O)OC=O	238297408	573163046	/nfs/dbraw/zinc/16/30/46/573163046.db2.gz	HWJWUAKMQLHXTR-ZCFIWIBFSA-N	0	0	130.143	0.527	10	30		ACEERN
Cc1cnc([C@H](N)C#N)n1C	259602245	573163087	/nfs/dbraw/zinc/16/30/87/573163087.db2.gz	CWWXHKSABFESJA-ZCFIWIBFSA-N	0	0	150.185	0.252	10	30		ACEERN
COCC[C@H](C)C(=O)NCCC#N	308285195	573163128	/nfs/dbraw/zinc/16/31/28/573163128.db2.gz	BLAWWQNFNFTKAD-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
CN([C@@H]1COC[C@H]1O)C1(C#N)CCC1	687950882	573163192	/nfs/dbraw/zinc/16/31/92/573163192.db2.gz	CSUSUBLTCMVUBH-RKDXNWHRSA-N	0	0	196.250	0.124	10	30		ACEERN
C#CCC[C@@H](CC)C(N)=O	238297613	573163244	/nfs/dbraw/zinc/16/32/44/573163244.db2.gz	YLZUVWBGXQLXTQ-SSDOTTSWSA-N	0	0	139.198	0.911	10	30		ACEERN
O=C1COCCN1C/C=C\CS	211669268	573163258	/nfs/dbraw/zinc/16/32/58/573163258.db2.gz	HCIGEJZBODBQNA-UPHRSURJSA-N	0	0	187.264	0.331	10	30		ACEERN
C#C[C@@](O)(CC)C(C)(C)CO	238297849	573163265	/nfs/dbraw/zinc/16/32/65/573163265.db2.gz	NHUKZMZUJPXOPL-SECBINFHSA-N	0	0	156.225	0.779	10	30		ACEERN
CC[C@@](C)(O)C#CC#CCCCO	238297259	573163277	/nfs/dbraw/zinc/16/32/77/573163277.db2.gz	CJIPOFJDYIXMPE-LLVKDONJSA-N	0	0	180.247	0.927	10	30		ACEERN
C=C[C@@]1(F)C[C@@]1(N)C(=O)OC	115147862	573163288	/nfs/dbraw/zinc/16/32/88/573163288.db2.gz	POEIINUYBVQGAI-RNFRBKRXSA-N	0	0	159.160	0.155	10	30		ACEERN
C#C[C@H](CC)CCC(N)=O	238297963	573163289	/nfs/dbraw/zinc/16/32/89/573163289.db2.gz	DVOUIUZTJPGFSK-SSDOTTSWSA-N	0	0	139.198	0.911	10	30		ACEERN
Cc1cc(N)ncc1[C@@H](N)CC#N	104674778	573163330	/nfs/dbraw/zinc/16/33/30/573163330.db2.gz	XSARQUIYGMBJSG-QMMMGPOBSA-N	0	0	176.223	0.886	10	30		ACEERN
C=CCCN1CCOC[C@@H]1C(=O)OC	133105137	573163336	/nfs/dbraw/zinc/16/33/36/573163336.db2.gz	HPCIIVQCPWOCAP-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCOCC(=O)OC[C@H](C)CO	308285008	573163338	/nfs/dbraw/zinc/16/33/38/573163338.db2.gz	YNXHINIJRKNTLW-MRVPVSSYSA-N	0	0	188.223	0.361	10	30		ACEERN
CN([C@@H]1COC[C@@H]1O)C1(C#N)CCC1	687950870	573163428	/nfs/dbraw/zinc/16/34/28/573163428.db2.gz	CSUSUBLTCMVUBH-BDAKNGLRSA-N	0	0	196.250	0.124	10	30		ACEERN
CN([C@H]1COC[C@H]1O)C1(C#N)CCC1	687950877	573163840	/nfs/dbraw/zinc/16/38/40/573163840.db2.gz	CSUSUBLTCMVUBH-DTWKUNHWSA-N	0	0	196.250	0.124	10	30		ACEERN
N#CC[C@@H](N)c1cccc(=O)[nH]1	104674293	573163470	/nfs/dbraw/zinc/16/34/70/573163470.db2.gz	WQWOTRBXELYVID-ZCFIWIBFSA-N	0	0	163.180	0.701	10	30		ACEERN
CC[C@](O)(C#CC(C)(C)O)[C@H](C)O	238297931	573163471	/nfs/dbraw/zinc/16/34/71/573163471.db2.gz	KTHOOYBQTSJEBM-WPRPVWTQSA-N	0	0	186.251	0.283	10	30		ACEERN
C#CCNn1cccc1	85828926	573163826	/nfs/dbraw/zinc/16/38/26/573163826.db2.gz	AOZAOMOHPPSWRW-UHFFFAOYSA-N	0	0	120.155	0.665	10	30		ACEERN
N#CC[C@@H](N)c1cnc(N)c(N)c1	104674760	573163568	/nfs/dbraw/zinc/16/35/68/573163568.db2.gz	CJLGLTONHIEVMB-ZCFIWIBFSA-N	0	0	177.211	0.159	10	30		ACEERN
N#CC1(C(N)=O)CCC1	82730582	573163589	/nfs/dbraw/zinc/16/35/89/573163589.db2.gz	AACRNVSNVJHCII-UHFFFAOYSA-N	0	0	124.143	0.166	10	30		ACEERN
C=CC[C@H](O)[C@H](C)[C@@H](C)O	115158498	573163658	/nfs/dbraw/zinc/16/36/58/573163658.db2.gz	PXLIKJWCKRJMIH-PRJMDXOYSA-N	0	0	144.214	0.940	10	30		ACEERN
CC(C)(C)[C@@H](O)C(=O)C1C=C=NS1	642854978	573163752	/nfs/dbraw/zinc/16/37/52/573163752.db2.gz	KTZYJYFYHCJKNR-QMMMGPOBSA-N	0	0	198.267	0.707	10	30		ACEERN
CC[C@H](CC=O)NC(C)=O	238297390	573165093	/nfs/dbraw/zinc/16/50/93/573165093.db2.gz	SJNSPEVOLIVTDZ-SSDOTTSWSA-N	0	0	143.186	0.490	10	30		ACEERN
C=C(OC)[C@@H]1NC(=O)[C@@H]1CC	238296975	573164251	/nfs/dbraw/zinc/16/42/51/573164251.db2.gz	PCHXIEOJHNFZLH-RQJHMYQMSA-N	0	0	155.197	0.671	10	30		ACEERN
CCC(=O)N1CCCC[C@@H]1/C(N)=N/O	82730298	573164246	/nfs/dbraw/zinc/16/42/46/573164246.db2.gz	XZBPZACPVQUECE-SSDOTTSWSA-N	0	0	199.254	0.524	10	30		ACEERN
N#CC[C@H](N)c1cnc(N)c(N)c1	104674765	573164290	/nfs/dbraw/zinc/16/42/90/573164290.db2.gz	CJLGLTONHIEVMB-LURJTMIESA-N	0	0	177.211	0.159	10	30		ACEERN
CN(C)C(=O)C=C1C=CC(=O)C=C1	238297981	573164311	/nfs/dbraw/zinc/16/43/11/573164311.db2.gz	WRFUJASNFDRHIP-UHFFFAOYSA-N	0	0	177.203	0.696	10	30		ACEERN
N#CC1(C(=O)Nc2ncc[nH]2)CCC1	82737637	573164415	/nfs/dbraw/zinc/16/44/15/573164415.db2.gz	NKBDWSXRMMDNLN-UHFFFAOYSA-N	0	0	190.206	0.464	10	30		ACEERN
CN([C@H]1COC[C@@H]1O)C1(C#N)CCC1	687950880	573164675	/nfs/dbraw/zinc/16/46/75/573164675.db2.gz	CSUSUBLTCMVUBH-IUCAKERBSA-N	0	0	196.250	0.124	10	30		ACEERN
C#C[C@@](C)(CC)N/C(=N/O)C(C)=O	238296934	573164683	/nfs/dbraw/zinc/16/46/83/573164683.db2.gz	TUXYMOUUGKTCQV-VIFPVBQESA-N	0	0	182.223	0.755	10	30		ACEERN
CC(C)(C)OCCNCC#N	308511300	573164702	/nfs/dbraw/zinc/16/47/02/573164702.db2.gz	HXTNTNNKESHABU-UHFFFAOYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCn1c(N(C)C)nc(N)c1C#N	259349873	573164742	/nfs/dbraw/zinc/16/47/42/573164742.db2.gz	MIVSEHZNETZSIY-UHFFFAOYSA-N	0	0	179.227	0.423	10	30		ACEERN
CC[C@@H](C=O)CC1OCCO1	238296864	573164777	/nfs/dbraw/zinc/16/47/77/573164777.db2.gz	DZAIGYUMWUQEMD-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
C=CCNc1cn(CC)c(=O)[nH]c1=O	238297718	573164879	/nfs/dbraw/zinc/16/48/79/573164879.db2.gz	UWGQOUWDPHIPKE-UHFFFAOYSA-N	0	0	195.222	0.154	10	30		ACEERN
CCC(=O)NC1CN(CCC#N)C1	308289700	573165145	/nfs/dbraw/zinc/16/51/45/573165145.db2.gz	GHAFHACHURQANZ-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C#CCOC1CC[NH+](CC(=O)[O-])CC1	308512618	573165188	/nfs/dbraw/zinc/16/51/88/573165188.db2.gz	LMLWMISZDQOKBT-UHFFFAOYSA-N	0	0	197.234	0.185	10	30		ACEERN
Cc1cn(CCO[C@@H](C)C#N)nc1N	379511086	573165269	/nfs/dbraw/zinc/16/52/69/573165269.db2.gz	RXOYATOLNYTWKL-QMMMGPOBSA-N	0	0	194.238	0.533	10	30		ACEERN
OC[C@H](CS)[C@H]1CCOC1	258238773	573165270	/nfs/dbraw/zinc/16/52/70/573165270.db2.gz	RVVMZLNQCPYYOH-NKWVEPMBSA-N	0	0	162.254	0.561	10	30		ACEERN
C=C[C@@H](O)C#C[C@](C)(O)CC	238297527	573165400	/nfs/dbraw/zinc/16/54/00/573165400.db2.gz	WDMREVKHRNCZLV-RKDXNWHRSA-N	0	0	154.209	0.698	10	30		ACEERN
OC[C@@H](CS)[C@@H]1CCOC1	258238777	573165430	/nfs/dbraw/zinc/16/54/30/573165430.db2.gz	RVVMZLNQCPYYOH-RQJHMYQMSA-N	0	0	162.254	0.561	10	30		ACEERN
Cc1cn(CCO[C@H](C)C#N)nc1N	379511081	573165564	/nfs/dbraw/zinc/16/55/64/573165564.db2.gz	RXOYATOLNYTWKL-MRVPVSSYSA-N	0	0	194.238	0.533	10	30		ACEERN
N#Cc1ccc2nc(C(N)=O)oc2c1	306554657	573165625	/nfs/dbraw/zinc/16/56/25/573165625.db2.gz	LIDRMHMDYRDRNP-UHFFFAOYSA-N	0	0	187.158	0.798	10	30		ACEERN
COC(=O)Cc1cc(F)c(C#N)cn1	306554925	573165688	/nfs/dbraw/zinc/16/56/88/573165688.db2.gz	CNMCBMYZXIRHDC-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
CN1CC[C@H](S)C1=O	115217817	573165843	/nfs/dbraw/zinc/16/58/43/573165843.db2.gz	XYEDNYNWFGOEBD-BYPYZUCNSA-N	0	0	131.200	0.147	10	30		ACEERN
OC[C@H](CS)[C@@H]1CCOC1	258238775	573166292	/nfs/dbraw/zinc/16/62/92/573166292.db2.gz	RVVMZLNQCPYYOH-RNFRBKRXSA-N	0	0	162.254	0.561	10	30		ACEERN
C#C[C@@H](NCC)c1c(Cl)cnn1C	642857348	573165943	/nfs/dbraw/zinc/16/59/43/573165943.db2.gz	MWEYGYUFADKJLM-MRVPVSSYSA-N	0	0	196.661	0.782	10	30		ACEERN
CN(C)C(=O)C(C)(C)C=O	238297010	573165951	/nfs/dbraw/zinc/16/59/51/573165951.db2.gz	FEULGKYUXYQPSX-UHFFFAOYSA-N	0	0	143.186	0.300	10	30		ACEERN
CC1=C2C(=CC1=O)N(C)CCN2C	238296459	573166301	/nfs/dbraw/zinc/16/63/01/573166301.db2.gz	XVCOMJPYLTXEII-UHFFFAOYSA-N	0	0	178.235	0.604	10	30		ACEERN
CN(CC(=O)CC#N)c1ccc[nH]1	259351950	573166053	/nfs/dbraw/zinc/16/60/53/573166053.db2.gz	YWCLYTUHVKIWFG-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
CC[C@@](C)(O)C#CC#CC[C@H](C)O	238297299	573166080	/nfs/dbraw/zinc/16/60/80/573166080.db2.gz	SIMCLYFOKFJERR-WDEREUQCSA-N	0	0	180.247	0.925	10	30		ACEERN
CC[C@@](C)(O)C#CC#CC[C@@H](C)O	238297288	573166096	/nfs/dbraw/zinc/16/60/96/573166096.db2.gz	SIMCLYFOKFJERR-GHMZBOCLSA-N	0	0	180.247	0.925	10	30		ACEERN
CC[C@@](C)(O)CCC#CCO	238298148	573166110	/nfs/dbraw/zinc/16/61/10/573166110.db2.gz	STFIHWBPNMOMNK-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
COC(=O)CN(CC#N)C(C)(C)C	308293560	573175865	/nfs/dbraw/zinc/17/58/65/573175865.db2.gz	GODDHJQTBBYOTC-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOn1c(C)cc(O)cc1=O	238298060	573166127	/nfs/dbraw/zinc/16/61/27/573166127.db2.gz	DVGUIUXLPQUQNS-UHFFFAOYSA-N	0	0	169.180	0.643	10	30		ACEERN
CN1CC[C@@H](S)C1=O	115217816	573166174	/nfs/dbraw/zinc/16/61/74/573166174.db2.gz	XYEDNYNWFGOEBD-SCSAIBSYSA-N	0	0	131.200	0.147	10	30		ACEERN
CC[C@H](O)C(=O)c1cc(C)nn1C	642855441	573166254	/nfs/dbraw/zinc/16/62/54/573166254.db2.gz	COVVYPBFFCEOPL-QMMMGPOBSA-N	0	0	182.223	0.163	10	30		ACEERN
N#Cc1ncc2c(n1)SCC2	259602269	573166259	/nfs/dbraw/zinc/16/62/59/573166259.db2.gz	CXHMPQKPFXWMFA-UHFFFAOYSA-N	0	0	163.205	0.996	10	30		ACEERN
N#CC[C@H](N)c1ccnc(N)c1	104674682	573168110	/nfs/dbraw/zinc/16/81/10/573168110.db2.gz	IUDLXBASMWQYCT-ZETCQYMHSA-N	0	0	162.196	0.577	10	30		ACEERN
N#CC[C@@H]1Cc2[nH][nH]c(=O)c2C1	259602257	573167002	/nfs/dbraw/zinc/16/70/02/573167002.db2.gz	CXAHEFRUBUFFFI-YFKPBYRVSA-N	0	0	163.180	0.744	10	30		ACEERN
C#CCCNC(=O)[C@H](CC)OCC	308286089	573167173	/nfs/dbraw/zinc/16/71/73/573167173.db2.gz	BYIBABVXWJQSDS-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
C=C[C@]1(O)COC[C@H]1CC	642858779	573167312	/nfs/dbraw/zinc/16/73/12/573167312.db2.gz	OVFGLNLOINLAHE-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
N#C[C@@H](NCC(N)=O)c1ccccc1	308511361	573167377	/nfs/dbraw/zinc/16/73/77/573167377.db2.gz	JSAIFSKKSYNZEW-SECBINFHSA-N	0	0	189.218	0.326	10	30		ACEERN
CN(C)CC1(C#N)COC1	258565181	573168072	/nfs/dbraw/zinc/16/80/72/573168072.db2.gz	CDOPFHXJXUSRQN-UHFFFAOYSA-N	0	0	140.186	0.088	10	30		ACEERN
CC[C@H](C)[C@H](CO)NC(=O)CC#N	308285962	573167480	/nfs/dbraw/zinc/16/74/80/573167480.db2.gz	DKUFTWWNJXVCFZ-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
CCOCC(C)=NNC[C@@H](C)CO	308300498	573167489	/nfs/dbraw/zinc/16/74/89/573167489.db2.gz	KENMWPISKRAKFR-MRVPVSSYSA-N	0	0	188.271	0.617	10	30		ACEERN
COC(=O)Cc1ccc(C)c(C#N)n1	306553405	573167505	/nfs/dbraw/zinc/16/75/05/573167505.db2.gz	BIFLGYGROCFXBM-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
C/C=C/C(=O)NCC#N	82707771	573167524	/nfs/dbraw/zinc/16/75/24/573167524.db2.gz	UZEORGPKASIBNS-NSCUHMNNSA-N	0	0	124.143	0.202	10	30		ACEERN
CC[C@H](C#N)N(C)Cc1nncn1C	308512190	573167565	/nfs/dbraw/zinc/16/75/65/573167565.db2.gz	SORGDYZPSOVIGE-MRVPVSSYSA-N	0	0	193.254	0.549	10	30		ACEERN
C[C@@H](C#N)Nn1cccc1	85830798	573167649	/nfs/dbraw/zinc/16/76/49/573167649.db2.gz	KQNDYYQJTHTSNY-ZETCQYMHSA-N	0	0	135.170	0.944	10	30		ACEERN
CCn1cnc(C#N)c1NC(=O)NC	238303067	573167740	/nfs/dbraw/zinc/16/77/40/573167740.db2.gz	ILYBUVDNHFENQD-UHFFFAOYSA-N	0	0	193.210	0.526	10	30		ACEERN
N#Cc1cncnc1NC1(CO)CC1	306556081	573167743	/nfs/dbraw/zinc/16/77/43/573167743.db2.gz	LGKCZKZUSACLIY-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
C=CCCN(C)C(=O)c1n[nH]cc1N	308513173	573167820	/nfs/dbraw/zinc/16/78/20/573167820.db2.gz	DAVAMBHZUDGAIZ-UHFFFAOYSA-N	0	0	194.238	0.640	10	30		ACEERN
N#CC[C@H](N)c1ncccc1CO	211589405	573168380	/nfs/dbraw/zinc/16/83/80/573168380.db2.gz	QCFZSPKBTDPOMG-QMMMGPOBSA-N	0	0	177.207	0.487	10	30		ACEERN
C#CCOc1ccc(NCCO)nc1	308512829	573168490	/nfs/dbraw/zinc/16/84/90/573168490.db2.gz	KXCPCSPJPCPBNZ-UHFFFAOYSA-N	0	0	192.218	0.498	10	30		ACEERN
N#Cc1nc(CO)n2ccccc12	259354815	573168500	/nfs/dbraw/zinc/16/85/00/573168500.db2.gz	IJTRKNOCLQUKCG-UHFFFAOYSA-N	0	0	173.175	0.698	10	30		ACEERN
CC[C@@](O)(C#CC(C)(C)O)[C@@H](C)O	238303672	573168541	/nfs/dbraw/zinc/16/85/41/573168541.db2.gz	KTHOOYBQTSJEBM-PSASIEDQSA-N	0	0	186.251	0.283	10	30		ACEERN
N#CC[C@H](N)c1cc([N+](=O)[O-])c[nH]1	104674918	573168674	/nfs/dbraw/zinc/16/86/74/573168674.db2.gz	LEGUAZVWJJPPCN-LURJTMIESA-N	0	0	180.167	0.836	10	30		ACEERN
CC[C@@H](C#N)N(C)Cc1nncn1C	308512191	573168761	/nfs/dbraw/zinc/16/87/61/573168761.db2.gz	SORGDYZPSOVIGE-QMMMGPOBSA-N	0	0	193.254	0.549	10	30		ACEERN
CCOCC(C)=NNC[C@H](C)CO	308300500	573168930	/nfs/dbraw/zinc/16/89/30/573168930.db2.gz	KENMWPISKRAKFR-QMMMGPOBSA-N	0	0	188.271	0.617	10	30		ACEERN
N#CCCNn1cccc1	85830775	573169016	/nfs/dbraw/zinc/16/90/16/573169016.db2.gz	WTTROEIYFOWDSY-UHFFFAOYSA-N	0	0	135.170	0.945	10	30		ACEERN
CC[C@H]1[C@@H](C=O)[C@H](CO)C[C@H]1O	238298771	573169042	/nfs/dbraw/zinc/16/90/42/573169042.db2.gz	NNHMOINXEMENKJ-XSPKLOCKSA-N	0	0	172.224	0.201	10	30		ACEERN
CC[C@@H](CC#N)N1CC(NC(C)=O)C1	388685692	573169088	/nfs/dbraw/zinc/16/90/88/573169088.db2.gz	VZDAPDPPJNCTRI-JTQLQIEISA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(C(C)(C)O)[C@](O)(C#CCO)CC	238303699	573169128	/nfs/dbraw/zinc/16/91/28/573169128.db2.gz	MSFFKVIMMHYQTJ-LLVKDONJSA-N	0	0	198.262	0.450	10	30		ACEERN
COCCOC1(C#N)CCOCC1	308290037	573169245	/nfs/dbraw/zinc/16/92/45/573169245.db2.gz	GDQQACCJBUTJOY-UHFFFAOYSA-N	0	0	185.223	0.722	10	30		ACEERN
N#CCNn1cccc1	85830515	573169625	/nfs/dbraw/zinc/16/96/25/573169625.db2.gz	YRBGGPRKWCWBRS-UHFFFAOYSA-N	0	0	121.143	0.555	10	30		ACEERN
C[C@@H]1CC(=O)N(CCO[C@H](C)C#N)C1	308508299	573169620	/nfs/dbraw/zinc/16/96/20/573169620.db2.gz	AWNBHQHHTYKZLT-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1CC(=O)N(CCO[C@@H](C)C#N)C1	308508296	573169720	/nfs/dbraw/zinc/16/97/20/573169720.db2.gz	AWNBHQHHTYKZLT-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
N#Cc1nccc(NC2CC(O)C2)n1	306554265	573169832	/nfs/dbraw/zinc/16/98/32/573169832.db2.gz	FCHRWIZZCICMCY-UHFFFAOYSA-N	0	0	190.206	0.283	10	30		ACEERN
COC(=O)c1cc(O)cc(C#N)c1O	306552964	573170041	/nfs/dbraw/zinc/17/00/41/573170041.db2.gz	BDBHOKOJLBSMAH-UHFFFAOYSA-N	0	0	193.158	0.756	10	30		ACEERN
C=C[C@H]1C[C@H](C(=O)[O-])[C@H]([NH3+])C1	211585250	573170076	/nfs/dbraw/zinc/17/00/76/573170076.db2.gz	WDMDEGIRDMDAFZ-LYFYHCNISA-N	0	0	155.197	0.611	10	30		ACEERN
CCC(COC)=NNC[C@H](C)CO	308290713	573170273	/nfs/dbraw/zinc/17/02/73/573170273.db2.gz	GWADWIUKPJXBSV-QMMMGPOBSA-N	0	0	188.271	0.617	10	30		ACEERN
N#Cc1cnc(N2C[C@H]3C[C@H]3C2)cn1	260061985	573170335	/nfs/dbraw/zinc/17/03/35/573170335.db2.gz	AWBOXWXRIPQNME-OCAPTIKFSA-N	0	0	186.218	0.804	10	30		ACEERN
C=C[C@@H](C)Sc1nnc(CO)n1C	308291665	573170424	/nfs/dbraw/zinc/17/04/24/573170424.db2.gz	HMIHAPDXICNXQQ-ZCFIWIBFSA-N	0	0	199.279	0.974	10	30		ACEERN
COC(=O)c1c(O)cc(O)cc1C#N	306553386	573170579	/nfs/dbraw/zinc/17/05/79/573170579.db2.gz	BHBYFTVPCYVDEJ-UHFFFAOYSA-N	0	0	193.158	0.756	10	30		ACEERN
COC(=O)[C@@H](C)CCN=NC1CC1	308291517	573170611	/nfs/dbraw/zinc/17/06/11/573170611.db2.gz	JGVDALXEBDRWBM-ZETCQYMHSA-N	0	0	184.239	0.923	10	30		ACEERN
Cc1nc(NCC(N)=O)ccc1C#N	306551588	573170689	/nfs/dbraw/zinc/17/06/89/573170689.db2.gz	FWALWMFTTPGDNS-UHFFFAOYSA-N	0	0	190.206	0.159	10	30		ACEERN
CC[C@H](C)[C@@H](O)C#CC(=O)OC	238298849	573170943	/nfs/dbraw/zinc/17/09/43/573170943.db2.gz	HXORERPOANJURG-YUMQZZPRSA-N	0	0	170.208	0.570	10	30		ACEERN
C#C[C@](O)(CC)C(C)(C)CO	238303600	573171203	/nfs/dbraw/zinc/17/12/03/573171203.db2.gz	NHUKZMZUJPXOPL-VIFPVBQESA-N	0	0	156.225	0.779	10	30		ACEERN
CNC(=S)SCCC=O	238303274	573171253	/nfs/dbraw/zinc/17/12/53/573171253.db2.gz	MTKKBGJHNRASCC-UHFFFAOYSA-N	0	0	163.267	0.813	10	30		ACEERN
CC[C@@]1(C)C(=O)C=CNC1=O	238302946	573171308	/nfs/dbraw/zinc/17/13/08/573171308.db2.gz	WHZSHHDZTUHAMW-QMMMGPOBSA-N	0	0	153.181	0.615	10	30		ACEERN
CC#CC(=O)NCC[C@@H](O)C(C)C	308220368	573171403	/nfs/dbraw/zinc/17/14/03/573171403.db2.gz	CGGSERUGEVURLR-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@H](C#N)OCCOC[C@@H]1CCOC1	308508580	573171880	/nfs/dbraw/zinc/17/18/80/573171880.db2.gz	AYYZHUXBFDYJPI-NXEZZACHSA-N	0	0	199.250	0.968	10	30		ACEERN
CC[C@@H](C(=O)OC)C(=O)OCC#N	308290777	573171446	/nfs/dbraw/zinc/17/14/46/573171446.db2.gz	GXYYCLGYFGMPRW-LURJTMIESA-N	0	0	185.179	0.252	10	30		ACEERN
CCOC(=O)[C@@H]1[C@H]2C(=O)C=C[C@H]21	115202632	573171500	/nfs/dbraw/zinc/17/15/00/573171500.db2.gz	TZVQBYHSMYCVGA-NJUXHZRNSA-N	0	0	166.176	0.551	10	30		ACEERN
N#Cc1ncn([C@H]2CCCO2)n1	306568594	573171693	/nfs/dbraw/zinc/17/16/93/573171693.db2.gz	JIVRZXDWISFWNK-SSDOTTSWSA-N	0	0	164.168	0.459	10	30		ACEERN
Cc1ncc(OCC=O)cn1	258565375	573171758	/nfs/dbraw/zinc/17/17/58/573171758.db2.gz	PFOXDCXQXCLCKQ-UHFFFAOYSA-N	0	0	152.153	0.363	10	30		ACEERN
C=C(OCOC)[C@@H](O)CC	238303219	573171773	/nfs/dbraw/zinc/17/17/73/573171773.db2.gz	DZIBKQSEBAUJGV-ZETCQYMHSA-N	0	0	146.186	0.892	10	30		ACEERN
CC[C@](O)(CC=O)C1OCCO1	238298784	573172051	/nfs/dbraw/zinc/17/20/51/573172051.db2.gz	SRWWTLSJUCEAMQ-QMMMGPOBSA-N	0	0	174.196	0.089	10	30		ACEERN
CC[C@@](O)(C#CC(C)(C)O)[C@H](C)O	238303687	573172154	/nfs/dbraw/zinc/17/21/54/573172154.db2.gz	KTHOOYBQTSJEBM-WCBMZHEXSA-N	0	0	186.251	0.283	10	30		ACEERN
CC[C@H](C#N)N[C@@H]1CCC(=O)N(C)C1	82756841	573172164	/nfs/dbraw/zinc/17/21/64/573172164.db2.gz	DBKHJGGGVIMEQX-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
COC(=O)[C@H](C)CCN=NC1CC1	308291516	573172210	/nfs/dbraw/zinc/17/22/10/573172210.db2.gz	JGVDALXEBDRWBM-SSDOTTSWSA-N	0	0	184.239	0.923	10	30		ACEERN
C[C@@H](C#N)OCCN1C[C@H](C)CC1=O	308508291	573172258	/nfs/dbraw/zinc/17/22/58/573172258.db2.gz	AWNBHQHHTYKZLT-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1CC(=O)N(CCO[C@H](C)C#N)C1	308508294	573172398	/nfs/dbraw/zinc/17/23/98/573172398.db2.gz	AWNBHQHHTYKZLT-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)OCCOC[C@@H]1CCOC1	308508582	573172422	/nfs/dbraw/zinc/17/24/22/573172422.db2.gz	AYYZHUXBFDYJPI-VHSXEESVSA-N	0	0	199.250	0.968	10	30		ACEERN
C#CCCOC(=O)[C@H](O)[C@@H](C)CC	308291982	573172464	/nfs/dbraw/zinc/17/24/64/573172464.db2.gz	HQMVJLCCSOZFKI-DTWKUNHWSA-N	0	0	184.235	0.960	10	30		ACEERN
CC[C@@H](C#N)N[C@@H]1CCC(=O)N(C)C1	82756840	573172582	/nfs/dbraw/zinc/17/25/82/573172582.db2.gz	DBKHJGGGVIMEQX-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C#CCCOC(=O)[C@@H](O)[C@@H](C)CC	308291984	573172620	/nfs/dbraw/zinc/17/26/20/573172620.db2.gz	HQMVJLCCSOZFKI-IUCAKERBSA-N	0	0	184.235	0.960	10	30		ACEERN
CC[C@](O)(CC=O)CCO	238304444	573172807	/nfs/dbraw/zinc/17/28/07/573172807.db2.gz	RHZZPVOZJPGNEN-ZETCQYMHSA-N	0	0	146.186	0.099	10	30		ACEERN
C=C[C@H](C)Sc1nnc(CO)n1C	308291664	573172914	/nfs/dbraw/zinc/17/29/14/573172914.db2.gz	HMIHAPDXICNXQQ-LURJTMIESA-N	0	0	199.279	0.974	10	30		ACEERN
CNC(=S)C(C#N)=C(C)N	238303843	573172970	/nfs/dbraw/zinc/17/29/70/573172970.db2.gz	GJRUXSYNDRLTJV-YFKPBYRVSA-N	0	0	155.226	0.713	10	30		ACEERN
CC[C@H](C(=O)OC)C(=O)OCC#N	308290778	573173017	/nfs/dbraw/zinc/17/30/17/573173017.db2.gz	GXYYCLGYFGMPRW-ZCFIWIBFSA-N	0	0	185.179	0.252	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N(C)C1CCC1	642858714	573173048	/nfs/dbraw/zinc/17/30/48/573173048.db2.gz	LYFBWRFZCZOFEZ-IONNQARKSA-N	0	0	167.256	0.710	10	30		ACEERN
CC[C@H](O)/C(C)=N/N	238304649	573173062	/nfs/dbraw/zinc/17/30/62/573173062.db2.gz	LTZCLHMUBUUZRC-JFOSTXJFSA-N	0	0	116.164	0.092	10	30		ACEERN
N#Cc1cccc2c(=O)o[nH]c12	258567717	573173106	/nfs/dbraw/zinc/17/31/06/573173106.db2.gz	RHMWQSLQOKWBGI-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
N#Cc1ncn([C@@H]2CCCO2)n1	306568595	573173362	/nfs/dbraw/zinc/17/33/62/573173362.db2.gz	JIVRZXDWISFWNK-ZETCQYMHSA-N	0	0	164.168	0.459	10	30		ACEERN
N#Cc1cc2n(c1)CC(=O)N2	104676006	573173378	/nfs/dbraw/zinc/17/33/78/573173378.db2.gz	QOPZHXXSCYDJGB-UHFFFAOYSA-N	0	0	147.137	0.312	10	30		ACEERN
CC[C@H](C#N)N[C@H]1CCC(=O)N(C)C1	82756843	573173435	/nfs/dbraw/zinc/17/34/35/573173435.db2.gz	DBKHJGGGVIMEQX-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(C[NH2+]CC[C@@H](C)OC)C(=O)[O-]	308291128	573173478	/nfs/dbraw/zinc/17/34/78/573173478.db2.gz	ISBOKRDNKPBQFC-MRVPVSSYSA-N	0	0	187.239	0.642	10	30		ACEERN
C#CCCOC(=O)[C@H](O)[C@H](C)CC	308291985	573173500	/nfs/dbraw/zinc/17/35/00/573173500.db2.gz	HQMVJLCCSOZFKI-RKDXNWHRSA-N	0	0	184.235	0.960	10	30		ACEERN
C=CCCN(C)C(=O)c1cc(N)on1	308508351	573173901	/nfs/dbraw/zinc/17/39/01/573173901.db2.gz	QQEGTQHPSUNYKN-UHFFFAOYSA-N	0	0	195.222	0.905	10	30		ACEERN
CC1(C2(C#N)COC2)COC1	258568284	573174093	/nfs/dbraw/zinc/17/40/93/573174093.db2.gz	MVWIEMPGZGYVLI-UHFFFAOYSA-N	0	0	153.181	0.563	10	30		ACEERN
C[C@@H](C#N)OCCOC[C@H]1CCOC1	308508581	573174163	/nfs/dbraw/zinc/17/41/63/573174163.db2.gz	AYYZHUXBFDYJPI-UWVGGRQHSA-N	0	0	199.250	0.968	10	30		ACEERN
O=CCN1O[C@H](C2CC2)CC1=O	258565473	573174194	/nfs/dbraw/zinc/17/41/94/573174194.db2.gz	RCDFDLLDZZHTMB-ZETCQYMHSA-N	0	0	169.180	0.128	10	30		ACEERN
CN(CC=NO)CC(=O)N1CCCC1	714641032	573174272	/nfs/dbraw/zinc/17/42/72/573174272.db2.gz	HWXSJKYOMRHNLL-UHFFFAOYSA-N	0	0	199.254	0.001	10	30		ACEERN
CC[C@@](O)(CC=O)C1OCCO1	238304326	573174404	/nfs/dbraw/zinc/17/44/04/573174404.db2.gz	SRWWTLSJUCEAMQ-MRVPVSSYSA-N	0	0	174.196	0.089	10	30		ACEERN
C[C@H]1CC(=O)N(CCC=O)O1	258565349	573174456	/nfs/dbraw/zinc/17/44/56/573174456.db2.gz	QYKJBDVZLNUFHE-LURJTMIESA-N	0	0	157.169	0.128	10	30		ACEERN
CC(=O)C1=CN(C)CC[C@H]1C#N	238304254	573174468	/nfs/dbraw/zinc/17/44/68/573174468.db2.gz	YKGIZJCUVBJVQN-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
CCc1nc(C#N)c2c(n1)CCNC2	258567640	573174552	/nfs/dbraw/zinc/17/45/52/573174552.db2.gz	JPGOOQNGIXSJLV-UHFFFAOYSA-N	0	0	188.234	0.556	10	30		ACEERN
C=CCCN(C)c1cc(N)nc(N)n1	308508555	573174557	/nfs/dbraw/zinc/17/45/57/573174557.db2.gz	AXMVMVWBMOYSDR-UHFFFAOYSA-N	0	0	193.254	0.653	10	30		ACEERN
C[C@H](C#N)OCCOC[C@H]1CCOC1	308508583	573174606	/nfs/dbraw/zinc/17/46/06/573174606.db2.gz	AYYZHUXBFDYJPI-ZJUUUORDSA-N	0	0	199.250	0.968	10	30		ACEERN
O=CC(F)(F)[C@@H]1CCCO1	258567919	573174618	/nfs/dbraw/zinc/17/46/18/573174618.db2.gz	RIRWONSSQBYSQR-YFKPBYRVSA-N	0	0	150.124	1.000	10	30		ACEERN
CC(=O)CN1CCCC(=O)O1	258567569	573174705	/nfs/dbraw/zinc/17/47/05/573174705.db2.gz	RHGMGJKGCXIRKR-UHFFFAOYSA-N	0	0	157.169	0.129	10	30		ACEERN
CN1CCCCC(=O)[C@H]1CC#N	259602934	573174956	/nfs/dbraw/zinc/17/49/56/573174956.db2.gz	MFQRNPNBJOCSNI-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
C=C[C@@](O)(CC)CO	238304831	573174985	/nfs/dbraw/zinc/17/49/85/573174985.db2.gz	CFQQYRKGKUUGRW-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
C=C[C@H](C)NC(=O)c1c[nH]ccc1=O	235507585	573174992	/nfs/dbraw/zinc/17/49/92/573174992.db2.gz	PFUKUVIZTXJAMH-ZETCQYMHSA-N	0	0	192.218	0.679	10	30		ACEERN
CC[C@@H](C)[C@@H](O)C(=O)N[C@H](C)C#N	308293778	573175120	/nfs/dbraw/zinc/17/51/20/573175120.db2.gz	IYXLHXNTRXUWJC-BWZBUEFSSA-N	0	0	184.239	0.422	10	30		ACEERN
O=CCN1O[C@@H](C2CC2)CC1=O	258565470	573175221	/nfs/dbraw/zinc/17/52/21/573175221.db2.gz	RCDFDLLDZZHTMB-SSDOTTSWSA-N	0	0	169.180	0.128	10	30		ACEERN
C#CCNC(=O)N(C)[C@H](C)COC	308292148	573175349	/nfs/dbraw/zinc/17/53/49/573175349.db2.gz	FSYRLGROJGPHPY-MRVPVSSYSA-N	0	0	184.239	0.296	10	30		ACEERN
C=C[C@@H]([NH2+]CC[C@@H](C)OC)C(=O)[O-]	308292790	573175428	/nfs/dbraw/zinc/17/54/28/573175428.db2.gz	NCEXKSKVOZNUGG-HTQZYQBOSA-N	0	0	187.239	0.640	10	30		ACEERN
C[C@@H]1CC(=O)N(CCC=O)O1	258565351	573175523	/nfs/dbraw/zinc/17/55/23/573175523.db2.gz	QYKJBDVZLNUFHE-ZCFIWIBFSA-N	0	0	157.169	0.128	10	30		ACEERN
COC(=O)c1ccc(NN)c(C#N)c1	306570527	573175734	/nfs/dbraw/zinc/17/57/34/573175734.db2.gz	YXCOGTULZCCLHZ-UHFFFAOYSA-N	0	0	191.190	0.630	10	30		ACEERN
Cc1nc(C#N)c(N)nc1NC1CC1	306563523	573175795	/nfs/dbraw/zinc/17/57/95/573175795.db2.gz	PLSYPLWVPWLPKM-UHFFFAOYSA-N	0	0	189.222	0.813	10	30		ACEERN
CCOCC#CCC(=O)OC	258565556	573175802	/nfs/dbraw/zinc/17/58/02/573175802.db2.gz	RDIBEFIFLPDMMG-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
CC#C[C@@]1(O)COC[C@H]1C	642860021	573175825	/nfs/dbraw/zinc/17/58/25/573175825.db2.gz	KKHCRUUQNFKJSP-HTQZYQBOSA-N	0	0	140.182	0.407	10	30		ACEERN
CC[C@H](C)[C@@H](NCCC#N)C(N)=O	308292418	573175831	/nfs/dbraw/zinc/17/58/31/573175831.db2.gz	HZZMVBSZEIAGKO-JGVFFNPUSA-N	0	0	183.255	0.390	10	30		ACEERN
O=CC(F)(F)[C@H]1CCCO1	258567909	573176011	/nfs/dbraw/zinc/17/60/11/573176011.db2.gz	RIRWONSSQBYSQR-RXMQYKEDSA-N	0	0	150.124	1.000	10	30		ACEERN
C=CCNN=CC[C@H](C)C(=O)OC	308292613	573176098	/nfs/dbraw/zinc/17/60/98/573176098.db2.gz	MNMNGVHGZJETOQ-QMMMGPOBSA-N	0	0	184.239	0.947	10	30		ACEERN
CN(CC#N)C1CCC(=O)CC1	85871769	573176146	/nfs/dbraw/zinc/17/61/46/573176146.db2.gz	FAKLSBBPXOKEOI-UHFFFAOYSA-N	0	0	166.224	0.953	10	30		ACEERN
CN(C)/C=C/C(=O)c1cnc(N)s1	238304793	573176319	/nfs/dbraw/zinc/17/63/19/573176319.db2.gz	NITJIBSOMOBOEV-ONEGZZNKSA-N	0	0	197.263	0.983	10	30		ACEERN
C#CC[C@H](OC(=O)COC)C1CC1	308293971	573176189	/nfs/dbraw/zinc/17/61/89/573176189.db2.gz	GXVYHNYBBXYMRZ-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCNC(=O)N(C)[C@@H](C)COC	308292149	573176235	/nfs/dbraw/zinc/17/62/35/573176235.db2.gz	FSYRLGROJGPHPY-QMMMGPOBSA-N	0	0	184.239	0.296	10	30		ACEERN
C[C@@H]1CC(=O)N(C/C=C\CS)C1=O	211670220	573176261	/nfs/dbraw/zinc/17/62/61/573176261.db2.gz	YELOFOPGRWSPRM-SKRYNEFJSA-N	0	0	199.275	0.867	10	30		ACEERN
CCOCCC=NNC[C@H](O)CC	308292162	573176298	/nfs/dbraw/zinc/17/62/98/573176298.db2.gz	FTXGTSGPRKBZJU-SECBINFHSA-N	0	0	188.271	0.759	10	30		ACEERN
CC[C@@H](C)[C@H](NCCC#N)C(N)=O	308292419	573176343	/nfs/dbraw/zinc/17/63/43/573176343.db2.gz	HZZMVBSZEIAGKO-SFYZADRCSA-N	0	0	183.255	0.390	10	30		ACEERN
COCCOC(=O)N1CCC[C@H]1C#N	308509066	573176381	/nfs/dbraw/zinc/17/63/81/573176381.db2.gz	JZTDXFNUSNEQGU-QMMMGPOBSA-N	0	0	198.222	0.757	10	30		ACEERN
CN1CC[C@@H](C#N)[C@@H](F)C1	238304299	573176396	/nfs/dbraw/zinc/17/63/96/573176396.db2.gz	MXHGPLFOYKALRE-BQBZGAKWSA-N	0	0	142.177	0.800	10	30		ACEERN
C[C@H](C=O)Cc1cnccn1	82762752	573176408	/nfs/dbraw/zinc/17/64/08/573176408.db2.gz	GGMBNYZUCDXIBJ-ZETCQYMHSA-N	0	0	150.181	0.854	10	30		ACEERN
COCCn1c(C#N)cnc1OC	259355520	573176689	/nfs/dbraw/zinc/17/66/89/573176689.db2.gz	MXZZENUKGZUBFF-UHFFFAOYSA-N	0	0	181.195	0.410	10	30		ACEERN
C#C[C@H](O)[C@H]1C[C@H]1OC	689929537	573177338	/nfs/dbraw/zinc/17/73/38/573177338.db2.gz	NDAJXRZTCVTNCT-DSYKOEDSSA-N	0	0	126.155	0.015	10	30		ACEERN
CC(=O)C1=C[C@H](C#N)CCN1C	238304288	573177238	/nfs/dbraw/zinc/17/72/38/573177238.db2.gz	ZGSMVZDMFGAJDX-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
Nc1nonc1C(=O)/C=C/C1CC1	222850817	573177247	/nfs/dbraw/zinc/17/72/47/573177247.db2.gz	XIFTYHSZDWFDOG-ONEGZZNKSA-N	0	0	179.179	0.801	10	30		ACEERN
CNC(=S)C(C#N)=C(C)N	238304607	573177411	/nfs/dbraw/zinc/17/74/11/573177411.db2.gz	GJRUXSYNDRLTJV-RXMQYKEDSA-N	0	0	155.226	0.713	10	30		ACEERN
C=CC[C@@H]1C(=O)CCN1C	197176670	573177703	/nfs/dbraw/zinc/17/77/03/573177703.db2.gz	DKGIMFPSTGRYGM-SSDOTTSWSA-N	0	0	139.198	0.836	10	30		ACEERN
C[C@H]1CC(=O)N(C/C=C\CS)C1=O	211670289	573177489	/nfs/dbraw/zinc/17/74/89/573177489.db2.gz	YELOFOPGRWSPRM-XDVGHUOJSA-N	0	0	199.275	0.867	10	30		ACEERN
C=C[C@@H]1O[C@H]1CCCO	197169514	573177529	/nfs/dbraw/zinc/17/75/29/573177529.db2.gz	OEFIZUVPVCBBJI-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)Nn1cccc1	128981545	573177556	/nfs/dbraw/zinc/17/75/56/573177556.db2.gz	WDEKTHVGPIREDS-MRVPVSSYSA-N	0	0	179.223	0.462	10	30		ACEERN
N#CC[C@@H](N)c1ccc(N)c(O)c1	104680583	573177570	/nfs/dbraw/zinc/17/75/70/573177570.db2.gz	DHGRECUWRKNHGF-SSDOTTSWSA-N	0	0	177.207	0.888	10	30		ACEERN
CC[C@@H](C)[C@H](O)C(=O)N[C@H](C)C#N	308293782	573177662	/nfs/dbraw/zinc/17/76/62/573177662.db2.gz	IYXLHXNTRXUWJC-PRJMDXOYSA-N	0	0	184.239	0.422	10	30		ACEERN
CC[C@@H]1CO[C@H](C)CN1C[C@@H](N)C#N	222843672	573177780	/nfs/dbraw/zinc/17/77/80/573177780.db2.gz	UUKBPZGUHQLCBS-KXUCPTDWSA-N	0	0	197.282	0.337	10	30		ACEERN
Cc1cnc([NH+]=CN(C)C)[n-]c1=O	238305582	573178424	/nfs/dbraw/zinc/17/84/24/573178424.db2.gz	VQFPWFLMEYFBIK-BJMVGYQFSA-N	0	0	180.211	0.300	10	30		ACEERN
C#CC[C@@H](OC(=O)COC)C1CC1	308293970	573177839	/nfs/dbraw/zinc/17/78/39/573177839.db2.gz	GXVYHNYBBXYMRZ-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
CCO[C@@](C)(C#CC(C)(C)O)CO	238305945	573182665	/nfs/dbraw/zinc/18/26/65/573182665.db2.gz	RRKJKSNFCVAPIZ-JTQLQIEISA-N	0	0	186.251	0.548	10	30		ACEERN
CCc1cnc(C#N)c(N)n1	306560716	573178032	/nfs/dbraw/zinc/17/80/32/573178032.db2.gz	MRBUWAISAZXOLW-UHFFFAOYSA-N	0	0	148.169	0.493	10	30		ACEERN
C=C[C@H]1O[C@H]1CCO	197169405	573178074	/nfs/dbraw/zinc/17/80/74/573178074.db2.gz	ODWVBZIOHSSNLF-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
CCOCCC=NNC[C@@H](O)CC	308292163	573178082	/nfs/dbraw/zinc/17/80/82/573178082.db2.gz	FTXGTSGPRKBZJU-VIFPVBQESA-N	0	0	188.271	0.759	10	30		ACEERN
N#Cc1c[nH]cc1[C@H]([NH3+])CC(=O)[O-]	306569634	573178130	/nfs/dbraw/zinc/17/81/30/573178130.db2.gz	XDVSBVVRKQJSQU-SSDOTTSWSA-N	0	0	179.179	0.361	10	30		ACEERN
C=C[C@@H]1O[C@H]1CCO	197169419	573178146	/nfs/dbraw/zinc/17/81/46/573178146.db2.gz	ODWVBZIOHSSNLF-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
Cn1cc([C@H](O)CC#N)cn1	85878313	573178170	/nfs/dbraw/zinc/17/81/70/573178170.db2.gz	ZHIOTIPXXMTBAI-SSDOTTSWSA-N	0	0	151.169	0.367	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1c[nH]ccc1=O	235507314	573178270	/nfs/dbraw/zinc/17/82/70/573178270.db2.gz	UZPOSUJLMWYEPB-LURJTMIESA-N	0	0	191.190	0.017	10	30		ACEERN
CC[C@@H](C)[C@@H](NCCC#N)C(N)=O	308292417	573178283	/nfs/dbraw/zinc/17/82/83/573178283.db2.gz	HZZMVBSZEIAGKO-HTQZYQBOSA-N	0	0	183.255	0.390	10	30		ACEERN
CC(=O)[C@H]1C[C@H]1CC=O	222858354	573178304	/nfs/dbraw/zinc/17/83/04/573178304.db2.gz	VIBDJGJIWKAVFH-RNFRBKRXSA-N	0	0	126.155	0.801	10	30		ACEERN
N#CC[C@H](N)c1ccc(N)c(O)c1	104680586	573178428	/nfs/dbraw/zinc/17/84/28/573178428.db2.gz	DHGRECUWRKNHGF-ZETCQYMHSA-N	0	0	177.207	0.888	10	30		ACEERN
C#CCCC(=O)OCC(=O)COC	308293948	573178430	/nfs/dbraw/zinc/17/84/30/573178430.db2.gz	GWBMQSGVFIAJCM-UHFFFAOYSA-N	0	0	184.191	0.159	10	30		ACEERN
CN(CC=O)Cc1cc[nH]n1	714641819	573178456	/nfs/dbraw/zinc/17/84/56/573178456.db2.gz	LOBMZPDBJOCWBQ-UHFFFAOYSA-N	0	0	153.185	0.040	10	30		ACEERN
CC[C@@]1(C#N)CSCCN1	238305738	573178468	/nfs/dbraw/zinc/17/84/68/573178468.db2.gz	AOWLMCHXJVEARS-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
C=C[C@H]1O[C@H]1CCCO	197169504	573178571	/nfs/dbraw/zinc/17/85/71/573178571.db2.gz	OEFIZUVPVCBBJI-RQJHMYQMSA-N	0	0	128.171	0.712	10	30		ACEERN
C[C@H](C#N)OCCn1cnc(CO)c1	308510659	573178583	/nfs/dbraw/zinc/17/85/83/573178583.db2.gz	BVXGIQHHRYAFAW-MRVPVSSYSA-N	0	0	195.222	0.304	10	30		ACEERN
N#CC[C@@]1(O)CCCOC1	85879093	573179484	/nfs/dbraw/zinc/17/94/84/573179484.db2.gz	AVDCNMVKPAMTBQ-ZETCQYMHSA-N	0	0	141.170	0.442	10	30		ACEERN
N#CC[C@@H](N)c1cncnc1	104679224	573178663	/nfs/dbraw/zinc/17/86/63/573178663.db2.gz	SDBVRQDVFDFOKI-SSDOTTSWSA-N	0	0	148.169	0.390	10	30		ACEERN
COCC[C@@](C)(O)CC#N	85877805	573178762	/nfs/dbraw/zinc/17/87/62/573178762.db2.gz	QBEDBJPKDDGPJD-ZETCQYMHSA-N	0	0	143.186	0.688	10	30		ACEERN
C=C[C@H]([NH2+]CC[C@@H](C)OC)C(=O)[O-]	308292792	573178766	/nfs/dbraw/zinc/17/87/66/573178766.db2.gz	NCEXKSKVOZNUGG-SFYZADRCSA-N	0	0	187.239	0.640	10	30		ACEERN
CN1CCN(CC2(C#N)CCC2)CC1	258568767	573178929	/nfs/dbraw/zinc/17/89/29/573178929.db2.gz	CQNVFVSRXOOLCD-UHFFFAOYSA-N	0	0	193.294	0.928	10	30		ACEERN
CC[C@](O)(CC#N)COC	85879163	573178937	/nfs/dbraw/zinc/17/89/37/573178937.db2.gz	BSUPLZPRKUZOBG-ZETCQYMHSA-N	0	0	143.186	0.688	10	30		ACEERN
CC[C@@]1(C#N)COCCN1	238305727	573178953	/nfs/dbraw/zinc/17/89/53/573178953.db2.gz	BFYZUUHOVJNQIT-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
C=C[C@H]([NH2+]CC[C@H](C)OC)C(=O)[O-]	308292793	573179033	/nfs/dbraw/zinc/17/90/33/573179033.db2.gz	NCEXKSKVOZNUGG-YUMQZZPRSA-N	0	0	187.239	0.640	10	30		ACEERN
N#CC[C@]1(O)CCCOC1	85879097	573179048	/nfs/dbraw/zinc/17/90/48/573179048.db2.gz	AVDCNMVKPAMTBQ-SSDOTTSWSA-N	0	0	141.170	0.442	10	30		ACEERN
C=C[C@H]1O[C@@H]1CCCO	197169532	573179050	/nfs/dbraw/zinc/17/90/50/573179050.db2.gz	OEFIZUVPVCBBJI-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
C[C@@H](C#N)OCCn1cnc(CO)c1	308510662	573179095	/nfs/dbraw/zinc/17/90/95/573179095.db2.gz	BVXGIQHHRYAFAW-QMMMGPOBSA-N	0	0	195.222	0.304	10	30		ACEERN
N#CC[C@H](O)c1ccncn1	85878986	573179142	/nfs/dbraw/zinc/17/91/42/573179142.db2.gz	KDRCWMYHPDBAKI-ZETCQYMHSA-N	0	0	149.153	0.424	10	30		ACEERN
CC[C@@]1(C#N)CNCCS1	238305718	573179165	/nfs/dbraw/zinc/17/91/65/573179165.db2.gz	BLTWTRRNPPFXTB-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
N#CC[C@]1(O)CCCOCC1	85879469	573179490	/nfs/dbraw/zinc/17/94/90/573179490.db2.gz	JKQMEOAQWIEIGY-MRVPVSSYSA-N	0	0	155.197	0.832	10	30		ACEERN
N#Cc1ncc(N2CC[C@@H](O)C2)o1	259358353	573179244	/nfs/dbraw/zinc/17/92/44/573179244.db2.gz	NASJXQHEZDEEED-ZCFIWIBFSA-N	0	0	179.179	0.117	10	30		ACEERN
C#C[C@H](O)[C@@H]1C[C@H]1OC	689929538	573179318	/nfs/dbraw/zinc/17/93/18/573179318.db2.gz	NDAJXRZTCVTNCT-LYFYHCNISA-N	0	0	126.155	0.015	10	30		ACEERN
N#CC[C@@]1(O)CCCOCC1	85879465	573179354	/nfs/dbraw/zinc/17/93/54/573179354.db2.gz	JKQMEOAQWIEIGY-QMMMGPOBSA-N	0	0	155.197	0.832	10	30		ACEERN
C=C[C@@H]1O[C@@H]1CCCO	197169544	573179472	/nfs/dbraw/zinc/17/94/72/573179472.db2.gz	OEFIZUVPVCBBJI-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@H]1OCC[C@@H]1O	197169472	573179511	/nfs/dbraw/zinc/17/95/11/573179511.db2.gz	HMNQORPLUCEIBH-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
N#CC[C@@]1(O)CCOC1	85877966	573179524	/nfs/dbraw/zinc/17/95/24/573179524.db2.gz	LUZZIWWSRQPFMS-ZCFIWIBFSA-N	0	0	127.143	0.051	10	30		ACEERN
C#C[C@H](O)[C@H]1C[C@@H]1OC	689929541	573179561	/nfs/dbraw/zinc/17/95/61/573179561.db2.gz	NDAJXRZTCVTNCT-VQVTYTSYSA-N	0	0	126.155	0.015	10	30		ACEERN
O=C[C@H]1[C@@H](F)C[C@@H]2OC(=O)C[C@@H]21	104679201	573179609	/nfs/dbraw/zinc/17/96/09/573179609.db2.gz	HZUNIGHJDMSUSB-JWXFUTCRSA-N	0	0	172.155	0.475	10	30		ACEERN
N#CC[C@@]1(O)CC[N@@H+](C2CC2)C1	85877908	573179751	/nfs/dbraw/zinc/17/97/51/573179751.db2.gz	VGICSBSRNYFHPN-SECBINFHSA-N	0	0	166.224	0.499	10	30		ACEERN
C#C[C@H](C)NC(=O)c1c[nH]ccc1=O	235507300	573179805	/nfs/dbraw/zinc/17/98/05/573179805.db2.gz	PJBRKLBPQHDHHL-ZETCQYMHSA-N	0	0	190.202	0.126	10	30		ACEERN
CC[C@@H]1CO[C@@H](C)CN1C[C@@H](N)C#N	222843541	573179882	/nfs/dbraw/zinc/17/98/82/573179882.db2.gz	UUKBPZGUHQLCBS-LPEHRKFASA-N	0	0	197.282	0.337	10	30		ACEERN
C=C[C@@H]([NH2+]CC[C@H](C)OC)C(=O)[O-]	308292791	573179933	/nfs/dbraw/zinc/17/99/33/573179933.db2.gz	NCEXKSKVOZNUGG-JGVFFNPUSA-N	0	0	187.239	0.640	10	30		ACEERN
CN(C)/C=N/c1nccc(N)n1	238305624	573179963	/nfs/dbraw/zinc/17/99/63/573179963.db2.gz	FOXTWWSRNPOADK-BJMVGYQFSA-N	0	0	165.200	0.280	10	30		ACEERN
CN(C)C(=O)N=C1C=CC(=O)C=C1	238306059	573180031	/nfs/dbraw/zinc/18/00/31/573180031.db2.gz	AHGUFGFLCKDKDR-UHFFFAOYSA-N	0	0	178.191	0.804	10	30		ACEERN
Cc1cc(C)nc(N(C)CC=O)n1	714641743	573180114	/nfs/dbraw/zinc/18/01/14/573180114.db2.gz	LCBMFLMYQWSFFM-UHFFFAOYSA-N	0	0	179.223	0.729	10	30		ACEERN
CC(C)CN1CCC[C@@](N)(C#N)C1	259356282	573180141	/nfs/dbraw/zinc/18/01/41/573180141.db2.gz	OUIDXEIXRXTIHG-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@H]1C[C@](O)(CC#N)CCO1	85878994	573180157	/nfs/dbraw/zinc/18/01/57/573180157.db2.gz	QNVVGSHEWIPZGC-YUMQZZPRSA-N	0	0	155.197	0.830	10	30		ACEERN
N#CC[C@]1(O)CC[N@@H+](C2CC2)C1	85877913	573180216	/nfs/dbraw/zinc/18/02/16/573180216.db2.gz	VGICSBSRNYFHPN-VIFPVBQESA-N	0	0	166.224	0.499	10	30		ACEERN
CC[C@@](O)(CC#N)COC	85879158	573180266	/nfs/dbraw/zinc/18/02/66/573180266.db2.gz	BSUPLZPRKUZOBG-SSDOTTSWSA-N	0	0	143.186	0.688	10	30		ACEERN
O=C1C=C2CCC2=CC1=O	104679734	573180331	/nfs/dbraw/zinc/18/03/31/573180331.db2.gz	LUNBFKAUSRFTSM-UHFFFAOYSA-N	0	0	134.134	0.785	10	30		ACEERN
CN(C)/N=C(/N)C(F)(F)F	238306017	573180392	/nfs/dbraw/zinc/18/03/92/573180392.db2.gz	CSNWPGXEAAPEJA-UHFFFAOYSA-N	0	0	155.123	0.383	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCC(=O)N(C)C1	82765405	573180503	/nfs/dbraw/zinc/18/05/03/573180503.db2.gz	HHAWHRJEHWGASJ-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC#N)CCO1	85879009	573180521	/nfs/dbraw/zinc/18/05/21/573180521.db2.gz	QNVVGSHEWIPZGC-HTQZYQBOSA-N	0	0	155.197	0.830	10	30		ACEERN
C=CC[C@@]1(C=O)CO1	115338271	573180528	/nfs/dbraw/zinc/18/05/28/573180528.db2.gz	MYRPZMKVFNKHJZ-ZCFIWIBFSA-N	0	0	112.128	0.530	10	30		ACEERN
COC[C@@](C)(O)CC#N	85877871	573180534	/nfs/dbraw/zinc/18/05/34/573180534.db2.gz	ZVALCAROLMSNAD-LURJTMIESA-N	0	0	129.159	0.297	10	30		ACEERN
C#C[C@@](C)(OCC)[C@@H](C)O	238305730	573180543	/nfs/dbraw/zinc/18/05/43/573180543.db2.gz	XIQJEQYHYRVBBQ-HTQZYQBOSA-N	0	0	142.198	0.796	10	30		ACEERN
N#CC[C@H](N)c1cncnc1	104679849	573180639	/nfs/dbraw/zinc/18/06/39/573180639.db2.gz	SDBVRQDVFDFOKI-ZETCQYMHSA-N	0	0	148.169	0.390	10	30		ACEERN
CCn1nc(N)cc1CS	257961852	573180642	/nfs/dbraw/zinc/18/06/42/573180642.db2.gz	UMVDKCIWHXIBMP-UHFFFAOYSA-N	0	0	157.242	0.915	10	30		ACEERN
C[C@@H](C#N)NC[C@@H](O)C(F)F	235509152	573180650	/nfs/dbraw/zinc/18/06/50/573180650.db2.gz	QOPZTLNIKSKKDT-CRCLSJGQSA-N	0	0	164.155	0.114	10	30		ACEERN
C#C[C@@](C)(OCC)[C@H](C)O	238305750	573180681	/nfs/dbraw/zinc/18/06/81/573180681.db2.gz	XIQJEQYHYRVBBQ-JGVFFNPUSA-N	0	0	142.198	0.796	10	30		ACEERN
CC[C@]1(C)C[C@](C)(O)NC(=O)[C@@H]1C#N	238305716	573180689	/nfs/dbraw/zinc/18/06/89/573180689.db2.gz	LJPISOSUCJDGEB-SFGNSQDASA-N	0	0	196.250	0.771	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCC(=O)N(C)C1	82765403	573180737	/nfs/dbraw/zinc/18/07/37/573180737.db2.gz	HHAWHRJEHWGASJ-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)Nn1cccc1	128981302	573180783	/nfs/dbraw/zinc/18/07/83/573180783.db2.gz	WDEKTHVGPIREDS-QMMMGPOBSA-N	0	0	179.223	0.462	10	30		ACEERN
COCC[C@](C)(O)CC#N	85877808	573180871	/nfs/dbraw/zinc/18/08/71/573180871.db2.gz	QBEDBJPKDDGPJD-SSDOTTSWSA-N	0	0	143.186	0.688	10	30		ACEERN
[N-]=[N+]=Nc1ccc2nnc(N)n2n1	142149443	573180875	/nfs/dbraw/zinc/18/08/75/573180875.db2.gz	RNJDEMYHQOSXBF-UHFFFAOYSA-N	0	0	176.143	0.648	10	30		ACEERN
CC[C@H](CC#N)N1CCN(C)C(=O)C1	82774819	573180934	/nfs/dbraw/zinc/18/09/34/573180934.db2.gz	APYLXKSZKKZHPI-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@H]1C[C@@](O)(CC#N)CCO1	85879014	573180943	/nfs/dbraw/zinc/18/09/43/573180943.db2.gz	QNVVGSHEWIPZGC-JGVFFNPUSA-N	0	0	155.197	0.830	10	30		ACEERN
CC[C@]1(C)C[C@@](C)(O)NC(=O)[C@@H]1C#N	238305274	573180944	/nfs/dbraw/zinc/18/09/44/573180944.db2.gz	LJPISOSUCJDGEB-FXBDTBDDSA-N	0	0	196.250	0.771	10	30		ACEERN
CC(=NN(C)C)Nc1ccc[nH]c1=O	238305996	573180956	/nfs/dbraw/zinc/18/09/56/573180956.db2.gz	XMNCLJBFGFPAKY-UHFFFAOYSA-N	0	0	194.238	0.682	10	30		ACEERN
COC[C@](C)(O)CC#N	85877865	573181137	/nfs/dbraw/zinc/18/11/37/573181137.db2.gz	ZVALCAROLMSNAD-ZCFIWIBFSA-N	0	0	129.159	0.297	10	30		ACEERN
Cn1cc([C@@H](O)CC#N)cn1	85878319	573181157	/nfs/dbraw/zinc/18/11/57/573181157.db2.gz	ZHIOTIPXXMTBAI-ZETCQYMHSA-N	0	0	151.169	0.367	10	30		ACEERN
C#C[C@H](C)[NH2+]C[C@@H](O)C(F)F	235509141	573181314	/nfs/dbraw/zinc/18/13/14/573181314.db2.gz	ZBZCBCCVIMWPSG-NTSWFWBYSA-N	0	0	163.167	0.224	10	30		ACEERN
C[C@@H]1C[C@](O)(CC#N)CCO1	85878989	573181317	/nfs/dbraw/zinc/18/13/17/573181317.db2.gz	QNVVGSHEWIPZGC-SFYZADRCSA-N	0	0	155.197	0.830	10	30		ACEERN
C[C@H]1CN(CCS)C(=O)N1C	259358010	573181341	/nfs/dbraw/zinc/18/13/41/573181341.db2.gz	INDREPHQVXUANE-LURJTMIESA-N	0	0	174.269	0.672	10	30		ACEERN
N#CC[C@@H](O)c1ccncn1	85878983	573181342	/nfs/dbraw/zinc/18/13/42/573181342.db2.gz	KDRCWMYHPDBAKI-SSDOTTSWSA-N	0	0	149.153	0.424	10	30		ACEERN
C=CC[C@]1(C=O)CO1	115338269	573181367	/nfs/dbraw/zinc/18/13/67/573181367.db2.gz	MYRPZMKVFNKHJZ-LURJTMIESA-N	0	0	112.128	0.530	10	30		ACEERN
C=CCCOC(=O)CNC(=O)CC	308294664	573181431	/nfs/dbraw/zinc/18/14/31/573181431.db2.gz	JJZVHUJEFLQGCK-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
CC[C@@H](CC#N)N1CCN(C)C(=O)C1	82774818	573181437	/nfs/dbraw/zinc/18/14/37/573181437.db2.gz	APYLXKSZKKZHPI-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CCCN(C)CC(=O)CC#N	259359100	573181605	/nfs/dbraw/zinc/18/16/05/573181605.db2.gz	ZKPNFBPGKNSMRY-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
CNC(=S)/N=C1/SCCN1C	238305305	573181617	/nfs/dbraw/zinc/18/16/17/573181617.db2.gz	HPUXICXZDODBHP-SOFGYWHQSA-N	0	0	189.309	0.525	10	30		ACEERN
C[C@@H](C=O)Cc1cnccn1	82762753	573181635	/nfs/dbraw/zinc/18/16/35/573181635.db2.gz	GGMBNYZUCDXIBJ-SSDOTTSWSA-N	0	0	150.181	0.854	10	30		ACEERN
C[C@@H](CC#N)N1CCN(C)C(=O)C1	82774820	573181650	/nfs/dbraw/zinc/18/16/50/573181650.db2.gz	USTVWOJTGLPYEL-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C/C=C/C=C/C(=O)OCC(N)=NO	308294351	573181675	/nfs/dbraw/zinc/18/16/75/573181675.db2.gz	JHQSCGZAKSUNKA-MQQKCMAXSA-N	0	0	184.195	0.408	10	30		ACEERN
CC(C)S(=O)(=O)CS	259356399	573181703	/nfs/dbraw/zinc/18/17/03/573181703.db2.gz	ZFQDVHWQAJIJBT-UHFFFAOYSA-N	0	0	154.256	0.697	10	30		ACEERN
Cc1[nH]c(-c2c[nH]cn2)nc1C#N	259357951	573181727	/nfs/dbraw/zinc/18/17/27/573181727.db2.gz	DBUHGQAUKFOQRA-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCC(=O)N(C)C1	82765404	573181774	/nfs/dbraw/zinc/18/17/74/573181774.db2.gz	HHAWHRJEHWGASJ-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CCN/N=C/C(C)=O	115331905	573181805	/nfs/dbraw/zinc/18/18/05/573181805.db2.gz	KSMSZIWPPJCULZ-QPJJXVBHSA-N	0	0	114.148	0.171	10	30		ACEERN
C[C@@H](C=O)Cc1cnn(C)c1	82762904	573181813	/nfs/dbraw/zinc/18/18/13/573181813.db2.gz	TZBNESVLOZRHLL-SSDOTTSWSA-N	0	0	152.197	0.798	10	30		ACEERN
C[C@]1(O)CCN(C(=O)C2(C#N)CC2)C1	235731373	573181898	/nfs/dbraw/zinc/18/18/98/573181898.db2.gz	XJYOCALYXMAUOC-VIFPVBQESA-N	0	0	194.234	0.273	10	30		ACEERN
COc1nccc(/C=N/O)n1	115349201	573181908	/nfs/dbraw/zinc/18/19/08/573181908.db2.gz	GUSGGNQQUONJEV-XBXARRHUSA-N	0	0	153.141	0.293	10	30		ACEERN
C#Cc1nnnn1C(C)C	259357797	573181979	/nfs/dbraw/zinc/18/19/79/573181979.db2.gz	PWGWAKYYPHYILZ-UHFFFAOYSA-N	0	0	136.158	0.235	10	30		ACEERN
C[C@H](C=O)Cc1cncnc1	82762873	573182039	/nfs/dbraw/zinc/18/20/39/573182039.db2.gz	UVPJLJBMZGBCFA-ZETCQYMHSA-N	0	0	150.181	0.854	10	30		ACEERN
C=C[C@H]([NH3+])c1cnc(N)cc1C(=O)[O-]	104682703	573182071	/nfs/dbraw/zinc/18/20/71/573182071.db2.gz	LAMVOJSFBPLHBX-ZETCQYMHSA-N	0	0	193.206	0.548	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCC(=O)N(C)C1	82765406	573182145	/nfs/dbraw/zinc/18/21/45/573182145.db2.gz	HHAWHRJEHWGASJ-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
COc1ncc(N)cc1[C@@H](N)CC#N	104684306	573182278	/nfs/dbraw/zinc/18/22/78/573182278.db2.gz	NIZBPHAYCIDOON-QMMMGPOBSA-N	0	0	192.222	0.586	10	30		ACEERN
COC[C@@](C)(O)C1(C#N)CCOCC1	85882603	573182646	/nfs/dbraw/zinc/18/26/46/573182646.db2.gz	KORSGRLMZSBPSA-SECBINFHSA-N	0	0	199.250	0.704	10	30		ACEERN
C[C@H](C#N)[C@]1(O)CCOC1	85883220	573182352	/nfs/dbraw/zinc/18/23/52/573182352.db2.gz	DUYZOVHZKVXVKG-RQJHMYQMSA-N	0	0	141.170	0.297	10	30		ACEERN
C=C(COCCC)[C@@H](C)NN	387531437	573182378	/nfs/dbraw/zinc/18/23/78/573182378.db2.gz	MKOIYXMRSFIBII-MRVPVSSYSA-N	0	0	158.245	0.821	10	30		ACEERN
N#Cc1ncc(N2CC[C@H](O)C2)o1	259358350	573182429	/nfs/dbraw/zinc/18/24/29/573182429.db2.gz	NASJXQHEZDEEED-LURJTMIESA-N	0	0	179.179	0.117	10	30		ACEERN
C[C@@H]1CN(CCS)C(=O)N1C	259358013	573182450	/nfs/dbraw/zinc/18/24/50/573182450.db2.gz	INDREPHQVXUANE-ZCFIWIBFSA-N	0	0	174.269	0.672	10	30		ACEERN
COC[C@@](C)(O)C(C)(C)C#N	85882581	573182560	/nfs/dbraw/zinc/18/25/60/573182560.db2.gz	XYCYCGRXHLYBNO-MRVPVSSYSA-N	0	0	157.213	0.934	10	30		ACEERN
COC[C@](C)(O)C1(C#N)CCOCC1	85882606	573182691	/nfs/dbraw/zinc/18/26/91/573182691.db2.gz	KORSGRLMZSBPSA-VIFPVBQESA-N	0	0	199.250	0.704	10	30		ACEERN
C#CCCC(=O)N1CCN=C1SC	308295094	573182785	/nfs/dbraw/zinc/18/27/85/573182785.db2.gz	HPGMFAFYLHQYBN-UHFFFAOYSA-N	0	0	196.275	0.961	10	30		ACEERN
N#C[C@@]1([C@@]2(O)CCOC2)CCOC1	85883302	573185572	/nfs/dbraw/zinc/18/55/72/573185572.db2.gz	URVQWZFZUFQWAY-DTWKUNHWSA-N	0	0	183.207	0.068	10	30		ACEERN
C[C@H](C=O)Cc1nccn1C	82762952	573185580	/nfs/dbraw/zinc/18/55/80/573185580.db2.gz	VGCCZCQIJHHBPM-ZETCQYMHSA-N	0	0	152.197	0.798	10	30		ACEERN
C[C@H](C#N)[C@@]1(O)CCOC1	85883226	573185595	/nfs/dbraw/zinc/18/55/95/573185595.db2.gz	DUYZOVHZKVXVKG-RNFRBKRXSA-N	0	0	141.170	0.297	10	30		ACEERN
COC[C@](C)(O)[C@H](C)C#N	85882594	573184697	/nfs/dbraw/zinc/18/46/97/573184697.db2.gz	UALTYIDEXAWYPY-RQJHMYQMSA-N	0	0	143.186	0.543	10	30		ACEERN
C[C@H](CC#N)N1CCN(C)C(=O)C1	82774821	573184726	/nfs/dbraw/zinc/18/47/26/573184726.db2.gz	USTVWOJTGLPYEL-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
C=C[C@H](C)[NH2+]C[C@@H](O)C(F)F	235509385	573184741	/nfs/dbraw/zinc/18/47/41/573184741.db2.gz	CQSJZWSPVNQFGZ-NTSWFWBYSA-N	0	0	165.183	0.777	10	30		ACEERN
CC[C@H]1CN(CCC#N)C(=O)N1	259357866	573184783	/nfs/dbraw/zinc/18/47/83/573184783.db2.gz	IMGSKNGCMHFCMM-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
CC[C@H](O)C#CCOCOC	238302502	573184785	/nfs/dbraw/zinc/18/47/85/573184785.db2.gz	OXTBOJXQRAIVSS-QMMMGPOBSA-N	0	0	158.197	0.381	10	30		ACEERN
COC[C@@](C)(O)[C@@H](C)C#N	85882587	573184816	/nfs/dbraw/zinc/18/48/16/573184816.db2.gz	UALTYIDEXAWYPY-NKWVEPMBSA-N	0	0	143.186	0.543	10	30		ACEERN
CC[C@H](C#N)[C@@]1(O)CCOC1	85883254	573184830	/nfs/dbraw/zinc/18/48/30/573184830.db2.gz	JVBZLSPTSPMHOI-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
C=C=CC(=O)CC(=O)OC	238318362	573184833	/nfs/dbraw/zinc/18/48/33/573184833.db2.gz	QMQXVEOTNBGVLM-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
O=CCN1CCCC(=O)CC1	259357964	573184845	/nfs/dbraw/zinc/18/48/45/573184845.db2.gz	PXIIUMMTSRQBOQ-UHFFFAOYSA-N	0	0	155.197	0.240	10	30		ACEERN
N#CCC1(O)CCC(=O)CC1	85879590	573184847	/nfs/dbraw/zinc/18/48/47/573184847.db2.gz	XULDTTKJARUDMX-UHFFFAOYSA-N	0	0	153.181	0.774	10	30		ACEERN
COC[C@](C)(O)[C@@H](C)C#N	85882593	573184917	/nfs/dbraw/zinc/18/49/17/573184917.db2.gz	UALTYIDEXAWYPY-BQBZGAKWSA-N	0	0	143.186	0.543	10	30		ACEERN
N#C[C@]1([C@@]2(O)CCOC2)CCOC1	85883299	573184925	/nfs/dbraw/zinc/18/49/25/573184925.db2.gz	URVQWZFZUFQWAY-RKDXNWHRSA-N	0	0	183.207	0.068	10	30		ACEERN
C[C@@H]1Nc2c(c[nH]c2C#N)NC1=O	259358391	573184953	/nfs/dbraw/zinc/18/49/53/573184953.db2.gz	NBFISAIGFVYQQH-BYPYZUCNSA-N	0	0	176.179	0.639	10	30		ACEERN
C#CC(=O)N1CC[C@H](COCC)C1	308295086	573184971	/nfs/dbraw/zinc/18/49/71/573184971.db2.gz	HOTJSIHUHYDMPW-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
COCC[C@@](C)(O)[C@H](C)C#N	85882389	573184977	/nfs/dbraw/zinc/18/49/77/573184977.db2.gz	LMHKFHWFKOPKBY-HTQZYQBOSA-N	0	0	157.213	0.934	10	30		ACEERN
C[C@H](C=O)Cc1cnn(C)c1	82762903	573185005	/nfs/dbraw/zinc/18/50/05/573185005.db2.gz	TZBNESVLOZRHLL-ZETCQYMHSA-N	0	0	152.197	0.798	10	30		ACEERN
COC[C@@](C)(O)[C@@]1(C#N)CCOC1	85882663	573185083	/nfs/dbraw/zinc/18/50/83/573185083.db2.gz	ZOJISCXSYJDJKK-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
CCO[C@@](C#N)(CC)C(N)=O	238306081	573185174	/nfs/dbraw/zinc/18/51/74/573185174.db2.gz	OMGHTZZHZCDAGJ-SSDOTTSWSA-N	0	0	156.185	0.181	10	30		ACEERN
N#C[C@]1([C@]2(O)CCOC2)CCOC1	85883291	573185207	/nfs/dbraw/zinc/18/52/07/573185207.db2.gz	URVQWZFZUFQWAY-BDAKNGLRSA-N	0	0	183.207	0.068	10	30		ACEERN
CC[C@]1(C#N)CSCCN1	238300613	573185257	/nfs/dbraw/zinc/18/52/57/573185257.db2.gz	AOWLMCHXJVEARS-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
C[C@H](C#N)[C@H](O)C1CC1	85888839	573190296	/nfs/dbraw/zinc/19/02/96/573190296.db2.gz	SQZASVVEWFMAJZ-VDTYLAMSSA-N	0	0	125.171	0.917	10	30		ACEERN
Cn1cncc1[C@@H](O)CC#N	85879694	573185337	/nfs/dbraw/zinc/18/53/37/573185337.db2.gz	UDNAYLURWWXCOL-ZETCQYMHSA-N	0	0	151.169	0.367	10	30		ACEERN
CCO[C@@H](C)OCCC=O	238306370	573185401	/nfs/dbraw/zinc/18/54/01/573185401.db2.gz	VGAQDNXMHXHONW-SSDOTTSWSA-N	0	0	146.186	0.975	10	30		ACEERN
CC(C)(C#N)[C@]1(O)CCOC1	85883213	573185403	/nfs/dbraw/zinc/18/54/03/573185403.db2.gz	OYZQJWMFVDLQCA-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
COCC[C@](C)(O)[C@H](C)C#N	85882391	573185409	/nfs/dbraw/zinc/18/54/09/573185409.db2.gz	LMHKFHWFKOPKBY-SFYZADRCSA-N	0	0	157.213	0.934	10	30		ACEERN
N#CC1([C@@]2(O)CCOC2)CCOCC1	85883237	573185429	/nfs/dbraw/zinc/18/54/29/573185429.db2.gz	KPVZSIQOILZOEU-SNVBAGLBSA-N	0	0	197.234	0.458	10	30		ACEERN
N#CCC1(O)CCC2(CC1)OCCO2	85879588	573185501	/nfs/dbraw/zinc/18/55/01/573185501.db2.gz	JIJYMKLNVWIWEO-UHFFFAOYSA-N	0	0	197.234	0.948	10	30		ACEERN
N#CC1([C@]2(O)CCOC2)CCOCC1	85883234	573185547	/nfs/dbraw/zinc/18/55/47/573185547.db2.gz	KPVZSIQOILZOEU-JTQLQIEISA-N	0	0	197.234	0.458	10	30		ACEERN
CC[C@]1(C#N)CNCCS1	238300579	573185615	/nfs/dbraw/zinc/18/56/15/573185615.db2.gz	BLTWTRRNPPFXTB-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
C[C@@H](C#N)[C@]1(O)CCOC1	85883218	573185651	/nfs/dbraw/zinc/18/56/51/573185651.db2.gz	DUYZOVHZKVXVKG-BQBZGAKWSA-N	0	0	141.170	0.297	10	30		ACEERN
N#C[C@@]1(C2(O)CCOCC2)CCOC1	85883107	573185671	/nfs/dbraw/zinc/18/56/71/573185671.db2.gz	DAZLIRLKCFXXMQ-VIFPVBQESA-N	0	0	197.234	0.458	10	30		ACEERN
CC(C)(C#N)[C@@]1(O)CCOC1	85883215	573185707	/nfs/dbraw/zinc/18/57/07/573185707.db2.gz	OYZQJWMFVDLQCA-MRVPVSSYSA-N	0	0	155.197	0.688	10	30		ACEERN
N#Cc1ccnc2c1CNCC2	258572238	573185745	/nfs/dbraw/zinc/18/57/45/573185745.db2.gz	RQPDXQUHDKQIGE-UHFFFAOYSA-N	0	0	159.192	0.599	10	30		ACEERN
N#Cc1ccc([C@@H]([NH3+])C(=O)[O-])c(F)c1	104682773	573185788	/nfs/dbraw/zinc/18/57/88/573185788.db2.gz	BVWOARRBJJSJPX-MRVPVSSYSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1ccc(N)c2ccnn12	104683704	573185832	/nfs/dbraw/zinc/18/58/32/573185832.db2.gz	KUAFZPXJJJNOGI-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
CCn1cncc1[C@@H](O)CC#N	85879701	573185859	/nfs/dbraw/zinc/18/58/59/573185859.db2.gz	FRAAWQNTZHXPNO-QMMMGPOBSA-N	0	0	165.196	0.850	10	30		ACEERN
N#CC[C@H](N)c1ccc([N+](=O)[O-])nc1	104685163	573185923	/nfs/dbraw/zinc/18/59/23/573185923.db2.gz	MGXCMZOXESHMTO-ZETCQYMHSA-N	0	0	192.178	0.903	10	30		ACEERN
CC[C@H](C#N)[C@@](C)(O)COC	85882626	573185929	/nfs/dbraw/zinc/18/59/29/573185929.db2.gz	OKUOSBOEVXWDLC-SFYZADRCSA-N	0	0	157.213	0.934	10	30		ACEERN
CC(C)(O)[C@]1(C#N)CCOC1	85881316	573185996	/nfs/dbraw/zinc/18/59/96/573185996.db2.gz	XOWXUDKBHALVAB-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
CC[C@@](C)(S)[C@@H](N)C(=O)OC	238300270	573186001	/nfs/dbraw/zinc/18/60/01/573186001.db2.gz	MJPMGSGXCQMURF-CAHLUQPWSA-N	0	0	177.269	0.585	10	30		ACEERN
CC[C@@H](C#N)[C@@]1(O)CCOC1	85883253	573186525	/nfs/dbraw/zinc/18/65/25/573186525.db2.gz	JVBZLSPTSPMHOI-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
C#C[C@H](C)[NH2+]C/C=C/C(=O)[O-]	235512668	573186070	/nfs/dbraw/zinc/18/60/70/573186070.db2.gz	OKTAYOYYMYLHTC-KPJROHGDSA-N	0	0	153.181	0.239	10	30		ACEERN
COC(OC)[C@](C)(O)CC#N	85879673	573186073	/nfs/dbraw/zinc/18/60/73/573186073.db2.gz	AUXPYYSDKNILCH-SSDOTTSWSA-N	0	0	159.185	0.270	10	30		ACEERN
C=CCN(CCC#N)[C@H]1C[C@H]1CO	308299178	573186113	/nfs/dbraw/zinc/18/61/13/573186113.db2.gz	ZQPNKJQFHPNYLK-UWVGGRQHSA-N	0	0	180.251	0.769	10	30		ACEERN
COC[C@](C)(O)[C@@]1(C#N)CCOC1	85882665	573186137	/nfs/dbraw/zinc/18/61/37/573186137.db2.gz	ZOJISCXSYJDJKK-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
CC[C@@]1(C(C)=O)OC[C@@H](C=O)O1	238306396	573186141	/nfs/dbraw/zinc/18/61/41/573186141.db2.gz	RMEZBFKQAHDMAT-HTQZYQBOSA-N	0	0	172.180	0.296	10	30		ACEERN
CC[C@@H](C#N)[C@@](C)(O)COC	85882622	573186188	/nfs/dbraw/zinc/18/61/88/573186188.db2.gz	OKUOSBOEVXWDLC-YUMQZZPRSA-N	0	0	157.213	0.934	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)CC(F)F	308279590	573186244	/nfs/dbraw/zinc/18/62/44/573186244.db2.gz	WLAOLILZHCCLEF-LURJTMIESA-N	0	0	193.193	0.695	10	30		ACEERN
N#CCCC12OCC(CO1)CO2	259360874	573186267	/nfs/dbraw/zinc/18/62/67/573186267.db2.gz	FYLLDLOFFSBIPU-UHFFFAOYSA-N	0	0	169.180	0.637	10	30		ACEERN
C[C@](O)(CC#N)CC=O	85879664	573186287	/nfs/dbraw/zinc/18/62/87/573186287.db2.gz	KWHMEHZAWZENEV-LURJTMIESA-N	0	0	127.143	0.240	10	30		ACEERN
C=CCOCCNc1cnc(N)cn1	308514779	573186289	/nfs/dbraw/zinc/18/62/89/573186289.db2.gz	DQOKZTMCSBMRLG-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
CC[C@H](C#N)[C@](C)(O)COC	85882618	573186346	/nfs/dbraw/zinc/18/63/46/573186346.db2.gz	OKUOSBOEVXWDLC-HTQZYQBOSA-N	0	0	157.213	0.934	10	30		ACEERN
C=C[C@@H](CCO)OCOC	142257963	573186372	/nfs/dbraw/zinc/18/63/72/573186372.db2.gz	RUUILQZBSCJKQY-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NOCC	308296992	573186411	/nfs/dbraw/zinc/18/64/11/573186411.db2.gz	IRXKSIWXHSNKCY-ZETCQYMHSA-N	0	0	188.227	0.174	10	30		ACEERN
C[C@@H]1CN(CC#N)C(=O)N1C	259363560	573186417	/nfs/dbraw/zinc/18/64/17/573186417.db2.gz	ISFVJWAAMXEWSV-ZCFIWIBFSA-N	0	0	153.185	0.266	10	30		ACEERN
CCO[C@@H](C)OCC#CC=O	238306176	573186443	/nfs/dbraw/zinc/18/64/43/573186443.db2.gz	ZZRQRDYMOLZCQF-MRVPVSSYSA-N	0	0	156.181	0.588	10	30		ACEERN
COC[C@H](C)CN(C)C(=O)[C@H](C)C#N	308514651	573187792	/nfs/dbraw/zinc/18/77/92/573187792.db2.gz	MGZMJRZAKUIXEQ-RKDXNWHRSA-N	0	0	198.266	0.887	10	30		ACEERN
N#CC[C@H](N)c1ccc([N+](=O)[O-])cn1	104684792	573187308	/nfs/dbraw/zinc/18/73/08/573187308.db2.gz	WVUDPNVOOXEZIT-ZETCQYMHSA-N	0	0	192.178	0.903	10	30		ACEERN
C=C(C)CNCC#N	104684728	573187389	/nfs/dbraw/zinc/18/73/89/573187389.db2.gz	UIFNLTINDMYEDT-UHFFFAOYSA-N	0	0	110.160	0.676	10	30		ACEERN
CC[C@H](C#N)N1CCN(C)C(=O)C1	82774826	573187478	/nfs/dbraw/zinc/18/74/78/573187478.db2.gz	RYPYHKZFQPLYQX-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CCn1c(C#N)cnc1COC	259364134	573187509	/nfs/dbraw/zinc/18/75/09/573187509.db2.gz	NQBOWLCCOTVPMQ-UHFFFAOYSA-N	0	0	165.196	0.921	10	30		ACEERN
CC[C@@](C)(S)[C@H](N)C(=O)OC	238300289	573187532	/nfs/dbraw/zinc/18/75/32/573187532.db2.gz	MJPMGSGXCQMURF-IYSWYEEDSA-N	0	0	177.269	0.585	10	30		ACEERN
CN(CC#CCO)C(=O)OC(C)(C)C	238306272	573187569	/nfs/dbraw/zinc/18/75/69/573187569.db2.gz	UEWJSCVDYDZNOQ-UHFFFAOYSA-N	0	0	199.250	0.849	10	30		ACEERN
C=CCO[C@@H](C)CN1CC(=O)CC1=O	308513639	573187604	/nfs/dbraw/zinc/18/76/04/573187604.db2.gz	DEOCLMMNKGEIFR-QMMMGPOBSA-N	0	0	197.234	0.379	10	30		ACEERN
CCO[C@@H](C)OCC#CCO	238306213	573187627	/nfs/dbraw/zinc/18/76/27/573187627.db2.gz	CHHGLIALVOZEKZ-MRVPVSSYSA-N	0	0	158.197	0.381	10	30		ACEERN
C#CCCC(=O)N(C)[C@@H](C)COC	308298325	573187629	/nfs/dbraw/zinc/18/76/29/573187629.db2.gz	JDDDCUBBJIOEFA-VIFPVBQESA-N	0	0	183.251	0.893	10	30		ACEERN
N#Cc1cscc1C(=O)OCCO	308298165	573187766	/nfs/dbraw/zinc/18/77/66/573187766.db2.gz	YEAHMIIGOUODAH-UHFFFAOYSA-N	0	0	197.215	0.769	10	30		ACEERN
C#CCCC(=O)N(C)[C@H](C)COC	308298324	573187831	/nfs/dbraw/zinc/18/78/31/573187831.db2.gz	JDDDCUBBJIOEFA-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
C/C=C/C(=O)N(C)CCC#N	82778149	573187849	/nfs/dbraw/zinc/18/78/49/573187849.db2.gz	GTWOZMKNVOKHIA-HWKANZROSA-N	0	0	152.197	0.935	10	30		ACEERN
N#C[C@@]1([C@H](O)C2CC2)CCOC1	85888928	573187903	/nfs/dbraw/zinc/18/79/03/573187903.db2.gz	LVJQHZWPBJUPHC-BDAKNGLRSA-N	0	0	167.208	0.688	10	30		ACEERN
C#C[C@H](O)/C(C)=C\COCC	238315369	573187910	/nfs/dbraw/zinc/18/79/10/573187910.db2.gz	VOTWQNATUAPZFN-XZLDQRQTSA-N	0	0	154.209	0.963	10	30		ACEERN
CC(C)[C@@H](O)[C@@]1(C#N)CCOC1	85886244	573188059	/nfs/dbraw/zinc/18/80/59/573188059.db2.gz	UJFINDZDDMMYOM-RKDXNWHRSA-N	0	0	169.224	0.934	10	30		ACEERN
CC[C@@H](C#N)N1CCN(C)C(=O)C1	82774825	573188101	/nfs/dbraw/zinc/18/81/01/573188101.db2.gz	RYPYHKZFQPLYQX-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@@H]1CCOC1	85888150	573188117	/nfs/dbraw/zinc/18/81/17/573188117.db2.gz	FOKIRHCGCQJJLS-PRJMDXOYSA-N	0	0	155.197	0.543	10	30		ACEERN
CC1(C)NC=CC1=O	104689994	573188193	/nfs/dbraw/zinc/18/81/93/573188193.db2.gz	TWLXOLHIGKHHDU-UHFFFAOYSA-N	0	0	111.144	0.451	10	30		ACEERN
C[C@@H](C#N)[C@H](O)C1CC1	85888834	573188217	/nfs/dbraw/zinc/18/82/17/573188217.db2.gz	SQZASVVEWFMAJZ-FSPLSTOPSA-N	0	0	125.171	0.917	10	30		ACEERN
N#CCC(=S)NC1CC1	104691415	573188229	/nfs/dbraw/zinc/18/82/29/573188229.db2.gz	SMJKTSNFAGRISR-UHFFFAOYSA-N	0	0	140.211	0.979	10	30		ACEERN
CC1(C)CN/C(=N\O)S1	104691536	573188336	/nfs/dbraw/zinc/18/83/36/573188336.db2.gz	JQOSUHQGPZYKKA-UHFFFAOYSA-N	0	0	146.215	0.847	10	30		ACEERN
C#C[C@@H]1CC[C@H](C#N)N1	142120480	573188472	/nfs/dbraw/zinc/18/84/72/573188472.db2.gz	PQESSNBQYNKIEW-RNFRBKRXSA-N	0	0	120.155	0.264	10	30		ACEERN
CC(C)[C@H](O)[C@]1(C#N)CCOC1	85886230	573188478	/nfs/dbraw/zinc/18/84/78/573188478.db2.gz	UJFINDZDDMMYOM-IUCAKERBSA-N	0	0	169.224	0.934	10	30		ACEERN
C=C[C@H]1CC(=O)C=CN1	104690301	573188504	/nfs/dbraw/zinc/18/85/04/573188504.db2.gz	VHKMSGHGUHCVEN-LURJTMIESA-N	0	0	123.155	0.617	10	30		ACEERN
C[C@@H](C#N)NCCCCO	235513543	573188505	/nfs/dbraw/zinc/18/85/05/573188505.db2.gz	BFWXRJAGKZDFHJ-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
C=C[C@@](C)(CO)OCC	238305962	573188581	/nfs/dbraw/zinc/18/85/81/573188581.db2.gz	RMQQEDQKRVOVCO-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C/C=C/C(=O)NCCC=O	104691102	573188604	/nfs/dbraw/zinc/18/86/04/573188604.db2.gz	ZKMGEAKYKFRJBG-DUXPYHPUSA-N	0	0	141.170	0.268	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@@H]1CCOC1	85888157	573188609	/nfs/dbraw/zinc/18/86/09/573188609.db2.gz	FOKIRHCGCQJJLS-BWZBUEFSSA-N	0	0	155.197	0.543	10	30		ACEERN
CCOCCNc1n[nH]cc1C#N	308296646	573188725	/nfs/dbraw/zinc/18/87/25/573188725.db2.gz	IKFILNQKXSJPTO-UHFFFAOYSA-N	0	0	180.211	0.730	10	30		ACEERN
CCC[C@@H](C=O)NC=O	104690629	573188917	/nfs/dbraw/zinc/18/89/17/573188917.db2.gz	XGPWJYIVQOZZQT-LURJTMIESA-N	0	0	129.159	0.100	10	30		ACEERN
CC[C@H](C#N)[C@H](O)[C@@H]1CCOC1	85888192	573189550	/nfs/dbraw/zinc/18/95/50/573189550.db2.gz	UTJKJMYIDWVZRL-HLTSFMKQSA-N	0	0	169.224	0.934	10	30		ACEERN
CNC=C1CCCC1=O	104686197	573189586	/nfs/dbraw/zinc/18/95/86/573189586.db2.gz	ZRCYWZUWJRRKTJ-AATRIKPKSA-N	0	0	125.171	0.843	10	30		ACEERN
CC(C)(C#N)[C@@H](O)[C@@H]1CCOC1	85888134	573189616	/nfs/dbraw/zinc/18/96/16/573189616.db2.gz	OPQHOHQBMFAOOA-SFYZADRCSA-N	0	0	169.224	0.934	10	30		ACEERN
CC(=S)N[C@H](C)CC=O	104691162	573189658	/nfs/dbraw/zinc/18/96/58/573189658.db2.gz	LELOJEPMEMREOI-RXMQYKEDSA-N	0	0	145.227	0.901	10	30		ACEERN
C=CCO[C@H](C)CN1CC(=O)CC1=O	308513638	573190565	/nfs/dbraw/zinc/19/05/65/573190565.db2.gz	DEOCLMMNKGEIFR-MRVPVSSYSA-N	0	0	197.234	0.379	10	30		ACEERN
N#Cc1ccnc(OCCCO)c1N	214591779	573189809	/nfs/dbraw/zinc/18/98/09/573189809.db2.gz	VHRFYHBEDIRTCT-UHFFFAOYSA-N	0	0	193.206	0.297	10	30		ACEERN
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CC[C@H](C)[C@H]1C(=O)O[C@@H]1C=O	238301275	573190665	/nfs/dbraw/zinc/19/06/65/573190665.db2.gz	RAYKYUXFVATUHE-RRKCRQDMSA-N	0	0	156.181	0.773	10	30		ACEERN
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CN(C)C(=O)CC[C@@H]1CO1	238301239	573190927	/nfs/dbraw/zinc/19/09/27/573190927.db2.gz	YWTJYSOTBGHKEL-ZCFIWIBFSA-N	0	0	143.186	0.254	10	30		ACEERN
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C=C[C@H]1C[C@@]1([NH3+])[P@](C)(=O)[O-]	115376573	573191209	/nfs/dbraw/zinc/19/12/09/573191209.db2.gz	KFVLWLJSYYRXLS-NTSWFWBYSA-N	0	0	161.141	0.748	10	30		ACEERN
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CC(C)(C#N)[C@@H](O)[C@H]1CCOC1	85888142	573191247	/nfs/dbraw/zinc/19/12/47/573191247.db2.gz	OPQHOHQBMFAOOA-YUMQZZPRSA-N	0	0	169.224	0.934	10	30		ACEERN
COCCCN1CCC[C@@](N)(C#N)C1	259359248	573191271	/nfs/dbraw/zinc/19/12/71/573191271.db2.gz	OXUHOKORMWZGQG-SNVBAGLBSA-N	0	0	197.282	0.340	10	30		ACEERN
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CC[C@H]1O[C@@H]1C=O	142187120	573191461	/nfs/dbraw/zinc/19/14/61/573191461.db2.gz	LUABLAQHXYCWSU-RFZPGFLSSA-N	0	0	100.117	0.363	10	30		ACEERN
Cc1cc(=O)c2n[nH]c(C#N)c2[nH]1	259360834	573191464	/nfs/dbraw/zinc/19/14/64/573191464.db2.gz	GRSRDWIJIRMFNL-UHFFFAOYSA-N	0	0	174.163	0.844	10	30		ACEERN
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N#C[C@]1([C@H](O)C2CC2)CCOC1	85888934	573191575	/nfs/dbraw/zinc/19/15/75/573191575.db2.gz	LVJQHZWPBJUPHC-RKDXNWHRSA-N	0	0	167.208	0.688	10	30		ACEERN
CCOC(=O)C1(C#N)CSC1	238300876	573191623	/nfs/dbraw/zinc/19/16/23/573191623.db2.gz	JSHFWXRTGZKSPI-UHFFFAOYSA-N	0	0	171.221	0.806	10	30		ACEERN
CC1(C)[C@H]2CN[C@@H](C#N)[C@H]21	104690595	573191646	/nfs/dbraw/zinc/19/16/46/573191646.db2.gz	ZLISHYOBWCRHFE-ACZMJKKPSA-N	0	0	136.198	0.754	10	30		ACEERN
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COCCC[S@@](=O)CCC#N	82787955	573191785	/nfs/dbraw/zinc/19/17/85/573191785.db2.gz	IKAMRQQPXCUDBE-LLVKDONJSA-N	0	0	175.253	0.685	10	30		ACEERN
N#C[C@]12C[C@H]1CCN2	104690281	573191849	/nfs/dbraw/zinc/19/18/49/573191849.db2.gz	VQFMKHTWPSLLPP-PHDIDXHHSA-N	0	0	108.144	0.262	10	30		ACEERN
CC[C@H](O)C#CC=C(OC)OC	238302357	573191865	/nfs/dbraw/zinc/19/18/65/573191865.db2.gz	UBVVMKSSYJBDIA-QMMMGPOBSA-N	0	0	170.208	0.895	10	30		ACEERN
C[C@H](C#N)[C@@H](O)C1CC1	85888843	573191906	/nfs/dbraw/zinc/19/19/06/573191906.db2.gz	SQZASVVEWFMAJZ-IYSWYEEDSA-N	0	0	125.171	0.917	10	30		ACEERN
CC(=S)N[C@@H](C)CC=O	104691158	573191917	/nfs/dbraw/zinc/19/19/17/573191917.db2.gz	LELOJEPMEMREOI-YFKPBYRVSA-N	0	0	145.227	0.901	10	30		ACEERN
CCCCNC(=O)CCC=O	77920746	573192009	/nfs/dbraw/zinc/19/20/09/573192009.db2.gz	ARICYFIDJVFXKT-UHFFFAOYSA-N	0	0	157.213	0.882	10	30		ACEERN
C=C[C@H](C)[C@@H]1C(=O)C=C[C@@H]1O	142210740	573192079	/nfs/dbraw/zinc/19/20/79/573192079.db2.gz	XKQAKDFQTRPWPW-ZKWXMUAHSA-N	0	0	152.193	0.925	10	30		ACEERN
C=C[C@@H]1CC(=O)C=CN1	104690296	573192512	/nfs/dbraw/zinc/19/25/12/573192512.db2.gz	VHKMSGHGUHCVEN-ZCFIWIBFSA-N	0	0	123.155	0.617	10	30		ACEERN
C=CCOC[C@H](CO)OC	142186876	573192257	/nfs/dbraw/zinc/19/22/57/573192257.db2.gz	CQBCVGRDYAALDI-ZETCQYMHSA-N	0	0	146.186	0.196	10	30		ACEERN
CC[C@H](O)C#CC(C)(C)O	238302325	573192373	/nfs/dbraw/zinc/19/23/73/573192373.db2.gz	QFEAOTURNOODCJ-ZETCQYMHSA-N	0	0	142.198	0.532	10	30		ACEERN
CC[C@@H]1CC(=O)C=C1NN(C)C	238300671	573192386	/nfs/dbraw/zinc/19/23/86/573192386.db2.gz	BKWKNWFWRIBDOR-SSDOTTSWSA-N	0	0	168.240	0.936	10	30		ACEERN
O=CCSCCSCC=O	142233522	573192442	/nfs/dbraw/zinc/19/24/42/573192442.db2.gz	CSUVKTSATNWFIQ-UHFFFAOYSA-N	0	0	178.278	0.851	10	30		ACEERN
CC[C@H](CC#N)S(C)(=O)=O	82787616	573192450	/nfs/dbraw/zinc/19/24/50/573192450.db2.gz	KANXTTGFMAYZHO-ZCFIWIBFSA-N	0	0	161.226	0.723	10	30		ACEERN
CC(C)O/C(N)=N/O	104689568	573192476	/nfs/dbraw/zinc/19/24/76/573192476.db2.gz	ULCLYYGTXZPCRS-UHFFFAOYSA-N	0	0	118.136	0.115	10	30		ACEERN
CCO/C(C)=N/C(=S)NC	223937904	573194019	/nfs/dbraw/zinc/19/40/19/573194019.db2.gz	DMBQOWHEGBPVDR-VMPITWQZSA-N	0	0	160.242	0.946	10	30		ACEERN
N#C[C@]1([C@@]2(O)CCCOC2)CCOC1	85893929	573193178	/nfs/dbraw/zinc/19/31/78/573193178.db2.gz	CDLOICSGHHTFPF-NXEZZACHSA-N	0	0	197.234	0.458	10	30		ACEERN
COCCC[S@](=O)CC#N	82787962	573193290	/nfs/dbraw/zinc/19/32/90/573193290.db2.gz	PFAFYRXUWVWLEO-SNVBAGLBSA-N	0	0	161.226	0.295	10	30		ACEERN
CC[C@@](O)(COC)[C@H](C)C#N	85894191	573193297	/nfs/dbraw/zinc/19/32/97/573193297.db2.gz	CANVXQDAXOLOJA-HTQZYQBOSA-N	0	0	157.213	0.934	10	30		ACEERN
CC[C@H](O)C#CCC=O	238302391	573193384	/nfs/dbraw/zinc/19/33/84/573193384.db2.gz	KZUZZSBYMAJMHZ-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1ccncn1	85892965	573193452	/nfs/dbraw/zinc/19/34/52/573193452.db2.gz	ZNSIWMKPXSDUOS-SVRRBLITSA-N	0	0	163.180	0.670	10	30		ACEERN
C[C@@H](C#N)OCCn1ccnc1CO	308515307	573193542	/nfs/dbraw/zinc/19/35/42/573193542.db2.gz	DYTDLHRTPAYOLF-QMMMGPOBSA-N	0	0	195.222	0.304	10	30		ACEERN
C#CC(=O)N[C@](C)(CC)C(=O)OC	308301188	573193551	/nfs/dbraw/zinc/19/35/51/573193551.db2.gz	MBXSIIUFLCXXSB-SECBINFHSA-N	0	0	183.207	0.078	10	30		ACEERN
CCS(=O)(=O)C[C@H](C)C#N	82787371	573193616	/nfs/dbraw/zinc/19/36/16/573193616.db2.gz	CCNBAWDNCKMYNM-ZCFIWIBFSA-N	0	0	161.226	0.581	10	30		ACEERN
C=C[C@]1(C)CO[C@H](O)C1	142201851	573193627	/nfs/dbraw/zinc/19/36/27/573193627.db2.gz	DVWWRRTZZNDRNY-BQBZGAKWSA-N	0	0	128.171	0.917	10	30		ACEERN
C[C@@H](O)C1(C#N)CCOCC1	85891013	573193645	/nfs/dbraw/zinc/19/36/45/573193645.db2.gz	KQGQTKKLVVXEFM-SSDOTTSWSA-N	0	0	155.197	0.688	10	30		ACEERN
C[C@@H](O)[C@@]1(C#N)CCOC1	85891123	573193722	/nfs/dbraw/zinc/19/37/22/573193722.db2.gz	FSEXNHSXDPLLAA-RNFRBKRXSA-N	0	0	141.170	0.297	10	30		ACEERN
CCCS(=O)(=O)C[C@@H](C)C#N	82787482	573193746	/nfs/dbraw/zinc/19/37/46/573193746.db2.gz	REXMONYJOKRZEL-ZETCQYMHSA-N	0	0	175.253	0.971	10	30		ACEERN
N#Cc1nc(C#N)n2c1CCCC2	259360989	573193760	/nfs/dbraw/zinc/19/37/60/573193760.db2.gz	IPRSFTPVTBAZCR-UHFFFAOYSA-N	0	0	172.191	0.963	10	30		ACEERN
C[C@@H](C#N)[C@]1(O)CCCOC1	85893840	573193787	/nfs/dbraw/zinc/19/37/87/573193787.db2.gz	GKWJNJFYAMCBJD-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
CC[C@@H](O)[C@@]1(C#N)CCOC1	85891465	573193833	/nfs/dbraw/zinc/19/38/33/573193833.db2.gz	OOCDEYOUZMCNMS-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
CC[C@H](O)C#CC#CCCCO	238302216	573193873	/nfs/dbraw/zinc/19/38/73/573193873.db2.gz	YXWGAZCUPVPHJV-JTQLQIEISA-N	0	0	166.220	0.537	10	30		ACEERN
C[C@@H](C#N)[C@@]1(O)CCCOC1	85893848	573193880	/nfs/dbraw/zinc/19/38/80/573193880.db2.gz	GKWJNJFYAMCBJD-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@@]1([C@]2(O)CCCOC2)CCOC1	85893927	573193892	/nfs/dbraw/zinc/19/38/92/573193892.db2.gz	CDLOICSGHHTFPF-UWVGGRQHSA-N	0	0	197.234	0.458	10	30		ACEERN
C=CCO[C@@H](C)CNC(=O)[C@@H](C)C#N	308515882	573193914	/nfs/dbraw/zinc/19/39/14/573193914.db2.gz	FGSASZHDHUQZFO-IUCAKERBSA-N	0	0	196.250	0.853	10	30		ACEERN
CS(=O)(=O)[C@H]1CCC[C@H]1C#N	82787666	573194549	/nfs/dbraw/zinc/19/45/49/573194549.db2.gz	FSLUADMWUQGGPY-BQBZGAKWSA-N	0	0	173.237	0.723	10	30		ACEERN
CC[C@@H](O)[C@]1(C#N)CCOC1	85891459	573194554	/nfs/dbraw/zinc/19/45/54/573194554.db2.gz	OOCDEYOUZMCNMS-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@@H]1NCCS1	104695125	573194593	/nfs/dbraw/zinc/19/45/93/573194593.db2.gz	PPDKIKGKXAVAJY-SCSAIBSYSA-N	0	0	114.173	0.172	10	30		ACEERN
C[C@H](C#N)[C@]1(O)CCCOC1	85893845	573194641	/nfs/dbraw/zinc/19/46/41/573194641.db2.gz	GKWJNJFYAMCBJD-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
C[C@H](C#N)CS(C)(=O)=O	82787631	573194646	/nfs/dbraw/zinc/19/46/46/573194646.db2.gz	XAGVXXICLXREMY-RXMQYKEDSA-N	0	0	147.199	0.191	10	30		ACEERN
C/C=C/CN(CC#N)CC(=O)OC	308300966	573194704	/nfs/dbraw/zinc/19/47/04/573194704.db2.gz	KMCHTSHLCUUHLA-ONEGZZNKSA-N	0	0	182.223	0.561	10	30		ACEERN
CC[C@H](C=O)NC(C)=O	104695259	573194791	/nfs/dbraw/zinc/19/47/91/573194791.db2.gz	LZMPYUQNXUCREP-ZCFIWIBFSA-N	0	0	129.159	0.100	10	30		ACEERN
CC[C@@](C)(C#N)CO	85893107	573194813	/nfs/dbraw/zinc/19/48/13/573194813.db2.gz	GWMVWTLHAJTEKI-LURJTMIESA-N	0	0	113.160	0.919	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)C1CCOCC1	85889888	573194840	/nfs/dbraw/zinc/19/48/40/573194840.db2.gz	BPWQDPPFIFNQSZ-IONNQARKSA-N	0	0	169.224	0.934	10	30		ACEERN
C=CCNC(=O)CN(C)C(=O)CC	308303383	573194847	/nfs/dbraw/zinc/19/48/47/573194847.db2.gz	NDNJAPWUDFXYAM-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
CCC[C@H](O)CNC(=O)CCC=O	308303123	573194872	/nfs/dbraw/zinc/19/48/72/573194872.db2.gz	MZEGNLCZBGZMAY-QMMMGPOBSA-N	0	0	187.239	0.243	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1ccncn1	85892969	573194951	/nfs/dbraw/zinc/19/49/51/573194951.db2.gz	ZNSIWMKPXSDUOS-POYBYMJQSA-N	0	0	163.180	0.670	10	30		ACEERN
CC(C)S(=O)(=O)C[C@@H](C)C#N	82787590	573194967	/nfs/dbraw/zinc/19/49/67/573194967.db2.gz	DONYYVWGYOGJRX-ZETCQYMHSA-N	0	0	175.253	0.969	10	30		ACEERN
C[C@H](CC#N)S(C)(=O)=O	82787658	573194979	/nfs/dbraw/zinc/19/49/79/573194979.db2.gz	TVUGXTCDFVABRT-RXMQYKEDSA-N	0	0	147.199	0.333	10	30		ACEERN
C[C@H](C#N)[C@H](O)C1CCOCC1	85889885	573195012	/nfs/dbraw/zinc/19/50/12/573195012.db2.gz	BPWQDPPFIFNQSZ-APPZFPTMSA-N	0	0	169.224	0.934	10	30		ACEERN
CC(C)(O)COC[C@@H]1CO1	115457107	573195061	/nfs/dbraw/zinc/19/50/61/573195061.db2.gz	HEQPUVCWNLSSPH-ZCFIWIBFSA-N	0	0	146.186	0.173	10	30		ACEERN
N#C[C@H]1NCCS1	104695128	573195064	/nfs/dbraw/zinc/19/50/64/573195064.db2.gz	PPDKIKGKXAVAJY-BYPYZUCNSA-N	0	0	114.173	0.172	10	30		ACEERN
CCCS(=O)(=O)C[C@H](C)C#N	82787483	573195120	/nfs/dbraw/zinc/19/51/20/573195120.db2.gz	REXMONYJOKRZEL-SSDOTTSWSA-N	0	0	175.253	0.971	10	30		ACEERN
C[C@H](C#N)[C@@H](O)C1CCOCC1	85889892	573195132	/nfs/dbraw/zinc/19/51/32/573195132.db2.gz	BPWQDPPFIFNQSZ-VXNVDRBHSA-N	0	0	169.224	0.934	10	30		ACEERN
CC[C@H](O)[C@@H](C)C#N	85891323	573195245	/nfs/dbraw/zinc/19/52/45/573195245.db2.gz	BXZISMPEMZVBMF-WDSKDSINSA-N	0	0	113.160	0.917	10	30		ACEERN
CC[C@H](C#N)[C@@](C)(O)C=O	85897826	573196770	/nfs/dbraw/zinc/19/67/70/573196770.db2.gz	OGJRJSOMUSLFTR-RQJHMYQMSA-N	0	0	141.170	0.486	10	30		ACEERN
CC[C@@H](O)[C@H](C)C#N	85891337	573196269	/nfs/dbraw/zinc/19/62/69/573196269.db2.gz	BXZISMPEMZVBMF-PHDIDXHHSA-N	0	0	113.160	0.917	10	30		ACEERN
C[N@@H+]1CC[C@H](c2ncc(CC=O)o2)C1	257959366	573196343	/nfs/dbraw/zinc/19/63/43/573196343.db2.gz	GFSDQJYCJZWISD-QMMMGPOBSA-N	0	0	194.234	0.835	10	30		ACEERN
CC#CC(=O)NC[C@](C)(CC)CO	308305999	573196376	/nfs/dbraw/zinc/19/63/76/573196376.db2.gz	OOVHJOZGQOHRKJ-JTQLQIEISA-N	0	0	183.251	0.535	10	30		ACEERN
CNC(=O)[C@@H](C)S	104694591	573196388	/nfs/dbraw/zinc/19/63/88/573196388.db2.gz	IVGSYODTNDNWIE-GSVOUGTGSA-N	0	0	119.189	0.051	10	30		ACEERN
C=C(C)NCC#N	104695962	573196419	/nfs/dbraw/zinc/19/64/19/573196419.db2.gz	HYZPBKDVNQOLSR-UHFFFAOYSA-N	0	0	96.133	0.633	10	30		ACEERN
CC[C@H](O)[C@@H](C)/C=N/O	238310204	573196454	/nfs/dbraw/zinc/19/64/54/573196454.db2.gz	CHOBAXRQHKLNGX-DLHBALMRSA-N	0	0	131.175	0.853	10	30		ACEERN
CC[C@H](O)C#C[C@@H](C)OC	238302582	573196463	/nfs/dbraw/zinc/19/64/63/573196463.db2.gz	BOUDVNIZOARIQC-SFYZADRCSA-N	0	0	142.198	0.796	10	30		ACEERN
CC#CC(=O)NC[C@@](C)(CC)CO	308306000	573196498	/nfs/dbraw/zinc/19/64/98/573196498.db2.gz	OOVHJOZGQOHRKJ-SNVBAGLBSA-N	0	0	183.251	0.535	10	30		ACEERN
CCOC(=O)C1=C(C)C[C@H](C#N)N1	238302699	573196618	/nfs/dbraw/zinc/19/66/18/573196618.db2.gz	QUIHSQHURDTTGV-SSDOTTSWSA-N	0	0	180.207	0.709	10	30		ACEERN
C[C@@H](C[C@](C)(N)C#N)n1cncn1	82795167	573196647	/nfs/dbraw/zinc/19/66/47/573196647.db2.gz	MIDOEHKBGZIFJM-YUMQZZPRSA-N	0	0	179.227	0.470	10	30		ACEERN
N#C[C@@H]1[C@@H](O)CCN[C@@H]1C(F)(F)F	259603169	573196660	/nfs/dbraw/zinc/19/66/60/573196660.db2.gz	GGUGBGHLGAWHSB-SRQIZXRXSA-N	0	0	194.156	0.411	10	30		ACEERN
CC[C@@H](C#N)CNCC[NH+](C)C	258580775	573196663	/nfs/dbraw/zinc/19/66/63/573196663.db2.gz	FDIPUEJMQZPDGV-VIFPVBQESA-N	0	0	169.272	0.687	10	30		ACEERN
CCN=C(CC)NC#N	104695170	573196678	/nfs/dbraw/zinc/19/66/78/573196678.db2.gz	UWBMCODNWAIGMQ-UHFFFAOYSA-N	0	0	125.175	0.885	10	30		ACEERN
CNC(=CC(=O)C(F)(F)F)NC	238309733	573196721	/nfs/dbraw/zinc/19/67/21/573196721.db2.gz	HFIONALAFOUKJW-UHFFFAOYSA-N	0	0	182.145	0.398	10	30		ACEERN
N#CC[S@](=O)C1CCOCC1	82789614	573196837	/nfs/dbraw/zinc/19/68/37/573196837.db2.gz	XOOIOTWOFQTRBB-LLVKDONJSA-N	0	0	173.237	0.438	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1cncn1C	85897912	573197660	/nfs/dbraw/zinc/19/76/60/573197660.db2.gz	UTQCDPSJCASDRT-POYBYMJQSA-N	0	0	165.196	0.613	10	30		ACEERN
CC[C@H](C#N)[S@](C)=O	82789517	573196898	/nfs/dbraw/zinc/19/68/98/573196898.db2.gz	IZNQZCFMFKQQLF-SVGQVSJJSA-N	0	0	131.200	0.667	10	30		ACEERN
C[C@@H](C#N)C[S@](C)=O	82789466	573196980	/nfs/dbraw/zinc/19/69/80/573196980.db2.gz	QSRFAVDLNMJUSI-YLWLKBPMSA-N	0	0	131.200	0.525	10	30		ACEERN
COCC[C@H](CS)C(=O)OC	257966232	573197667	/nfs/dbraw/zinc/19/76/67/573197667.db2.gz	BOJFKQLILGOSBB-ZCFIWIBFSA-N	0	0	178.253	0.742	10	30		ACEERN
CC1=C[C@H](C(=O)N(C)C)CC1=O	238310264	573196992	/nfs/dbraw/zinc/19/69/92/573196992.db2.gz	UMFBFXQESPDOEH-ZETCQYMHSA-N	0	0	167.208	0.610	10	30		ACEERN
COC(C)=Nc1nc[nH]n1	104694844	573197040	/nfs/dbraw/zinc/19/70/40/573197040.db2.gz	VNESUTBFSBHJRM-XBXARRHUSA-N	0	0	140.146	0.501	10	30		ACEERN
COC(=O)[C@@H](O)C(C)(C)C#N	85896740	573197047	/nfs/dbraw/zinc/19/70/47/573197047.db2.gz	LMGJANHLXVYWBR-RXMQYKEDSA-N	0	0	157.169	0.070	10	30		ACEERN
COC(C[C@](C)(O)CC=O)OC	159405663	573197058	/nfs/dbraw/zinc/19/70/58/573197058.db2.gz	UMQFZHIUVTZBPT-MRVPVSSYSA-N	0	0	176.212	0.335	10	30		ACEERN
Nc1ccn2nc(CS)nc2c1	258580405	573197075	/nfs/dbraw/zinc/19/70/75/573197075.db2.gz	QQMPNRJBWSSARC-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
CC[C@H](O)C#C[C@H](C)OC	238302660	573197672	/nfs/dbraw/zinc/19/76/72/573197672.db2.gz	BOUDVNIZOARIQC-YUMQZZPRSA-N	0	0	142.198	0.796	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1cncn1C	85897909	573197126	/nfs/dbraw/zinc/19/71/26/573197126.db2.gz	UTQCDPSJCASDRT-SVRRBLITSA-N	0	0	165.196	0.613	10	30		ACEERN
COCC[S@](=O)[C@@H](C)C#N	82789077	573197133	/nfs/dbraw/zinc/19/71/33/573197133.db2.gz	CKLJMSXSWZLEHL-QUBYGPBYSA-N	0	0	161.226	0.294	10	30		ACEERN
C#CCC[C@H](CO)OCOC	222110642	573197183	/nfs/dbraw/zinc/19/71/83/573197183.db2.gz	NFYUCBLNVHJKSE-MRVPVSSYSA-N	0	0	158.197	0.381	10	30		ACEERN
CN(C)C#CC(=O)C1CCC1	259365938	573197189	/nfs/dbraw/zinc/19/71/89/573197189.db2.gz	WNYMXMUUFHYASZ-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
CC(C)(C#N)[C@](C)(O)C=O	85897784	573197198	/nfs/dbraw/zinc/19/71/98/573197198.db2.gz	WEQUFLAQHASNAK-SSDOTTSWSA-N	0	0	141.170	0.486	10	30		ACEERN
CNOC(=O)c1ccccc1N	238309854	573197226	/nfs/dbraw/zinc/19/72/26/573197226.db2.gz	JGJMVOYZOFYWKT-UHFFFAOYSA-N	0	0	166.180	0.560	10	30		ACEERN
N#C[C@@H]1CN[C@@H](CC(F)F)CO1	642870064	573197227	/nfs/dbraw/zinc/19/72/27/573197227.db2.gz	CGUIOMRNXZOOER-NTSWFWBYSA-N	0	0	176.166	0.522	10	30		ACEERN
CC(C)(C#N)[C@@](C)(O)C=O	85897785	573197298	/nfs/dbraw/zinc/19/72/98/573197298.db2.gz	WEQUFLAQHASNAK-ZETCQYMHSA-N	0	0	141.170	0.486	10	30		ACEERN
C[C@@H](C#N)[C@@](C)(O)C=O	85897793	573197323	/nfs/dbraw/zinc/19/73/23/573197323.db2.gz	UGRINHITRPSWLT-WDSKDSINSA-N	0	0	127.143	0.096	10	30		ACEERN
C[C@@H](C#N)C[S@@](C)=O	82789470	573197326	/nfs/dbraw/zinc/19/73/26/573197326.db2.gz	QSRFAVDLNMJUSI-XNCJUZBTSA-N	0	0	131.200	0.525	10	30		ACEERN
C[C@H](C#N)[C@@](C)(O)C=O	85897795	573197334	/nfs/dbraw/zinc/19/73/34/573197334.db2.gz	UGRINHITRPSWLT-RITPCOANSA-N	0	0	127.143	0.096	10	30		ACEERN
CC[C@@H](C#N)[C@@H](O)C(=O)OC	85896777	573197418	/nfs/dbraw/zinc/19/74/18/573197418.db2.gz	ZCTTZLHWPHEFFU-NTSWFWBYSA-N	0	0	157.169	0.070	10	30		ACEERN
CC[C@@H](C#N)[C@H](O)C=O	85897282	573197432	/nfs/dbraw/zinc/19/74/32/573197432.db2.gz	MMPCMFGIGAJCDA-NTSWFWBYSA-N	0	0	127.143	0.096	10	30		ACEERN
N#C[C@@H]1[C@@H](O)CCN[C@H]1C(F)(F)F	259603160	573197433	/nfs/dbraw/zinc/19/74/33/573197433.db2.gz	GGUGBGHLGAWHSB-NGJCXOISSA-N	0	0	194.156	0.411	10	30		ACEERN
COC(C[C@@](C)(O)CC=O)OC	159405798	573197445	/nfs/dbraw/zinc/19/74/45/573197445.db2.gz	UMQFZHIUVTZBPT-QMMMGPOBSA-N	0	0	176.212	0.335	10	30		ACEERN
C[C@@H](CC#N)[S@](C)=O	82789508	573197476	/nfs/dbraw/zinc/19/74/76/573197476.db2.gz	AKPGUWIOJIIGEV-YLWLKBPMSA-N	0	0	131.200	0.667	10	30		ACEERN
C[C@H](C#N)[C@](C)(O)CC=O	85897532	573197517	/nfs/dbraw/zinc/19/75/17/573197517.db2.gz	ARAUHLRWJMMCOH-RNFRBKRXSA-N	0	0	141.170	0.486	10	30		ACEERN
CC[C@@H](C#N)[C@@H](O)C=O	85897289	573197523	/nfs/dbraw/zinc/19/75/23/573197523.db2.gz	MMPCMFGIGAJCDA-WDSKDSINSA-N	0	0	127.143	0.096	10	30		ACEERN
N#CCC[S@@](=O)C1CCOCC1	82789613	573197546	/nfs/dbraw/zinc/19/75/46/573197546.db2.gz	SJGQERCGLMDGEL-LBPRGKRZSA-N	0	0	187.264	0.828	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1cncn1C	85897907	573197570	/nfs/dbraw/zinc/19/75/70/573197570.db2.gz	UTQCDPSJCASDRT-XPUUQOCRSA-N	0	0	165.196	0.613	10	30		ACEERN
CC[C@](C)(C#N)[C@@](C)(O)C=O	85897781	573197579	/nfs/dbraw/zinc/19/75/79/573197579.db2.gz	VAWORNHFLHTOPE-SFYZADRCSA-N	0	0	155.197	0.876	10	30		ACEERN
CC[C@H](C#N)CNCC[NH+](C)C	258580774	573197594	/nfs/dbraw/zinc/19/75/94/573197594.db2.gz	FDIPUEJMQZPDGV-SECBINFHSA-N	0	0	169.272	0.687	10	30		ACEERN
CO[C@H](C)C[C@@](C)(N)C#N	82796077	573197596	/nfs/dbraw/zinc/19/75/96/573197596.db2.gz	VNYGUPYHXVYAQY-RNFRBKRXSA-N	0	0	142.202	0.652	10	30		ACEERN
CC[C@](C)(C#N)[C@](C)(O)C=O	85897777	573197644	/nfs/dbraw/zinc/19/76/44/573197644.db2.gz	VAWORNHFLHTOPE-HTQZYQBOSA-N	0	0	155.197	0.876	10	30		ACEERN
COCC[C@@H](CS)C(=O)OC	257966230	573197612	/nfs/dbraw/zinc/19/76/12/573197612.db2.gz	BOJFKQLILGOSBB-LURJTMIESA-N	0	0	178.253	0.742	10	30		ACEERN
C[C@@H](C#N)[C@@](C)(O)CC=O	85897535	573197613	/nfs/dbraw/zinc/19/76/13/573197613.db2.gz	ARAUHLRWJMMCOH-BQBZGAKWSA-N	0	0	141.170	0.486	10	30		ACEERN
CC[C@](C)(C#N)[C@H](O)C=O	85897230	573197626	/nfs/dbraw/zinc/19/76/26/573197626.db2.gz	SGIRJGKOTMWKHJ-RNFRBKRXSA-N	0	0	141.170	0.486	10	30		ACEERN
CC[S@](=O)CCC#N	82788510	573197628	/nfs/dbraw/zinc/19/76/28/573197628.db2.gz	AMZRKWKCPJZAQK-MRVPVSSYSA-N	0	0	131.200	0.669	10	30		ACEERN
COC(OC)[C@H](O)[C@@H](C)C#N	85897133	573197701	/nfs/dbraw/zinc/19/77/01/573197701.db2.gz	NLTJKVJULJGZMX-NTSWFWBYSA-N	0	0	159.185	0.126	10	30		ACEERN
CC[C@@](C)(C#N)[C@@H](O)C=O	85897234	573197707	/nfs/dbraw/zinc/19/77/07/573197707.db2.gz	SGIRJGKOTMWKHJ-BQBZGAKWSA-N	0	0	141.170	0.486	10	30		ACEERN
C[C@H]1C(=O)Nc2c(c[nH]c2C#N)N1C	259361169	573197754	/nfs/dbraw/zinc/19/77/54/573197754.db2.gz	NJWWPKIMPMVSNI-YFKPBYRVSA-N	0	0	190.206	0.663	10	30		ACEERN
CC(C)[C@@H](C#N)N(C)C=O	259603212	573197755	/nfs/dbraw/zinc/19/77/55/573197755.db2.gz	HYBSAFMOIZYNLN-SSDOTTSWSA-N	0	0	140.186	0.623	10	30		ACEERN
CC[S@](=O)C[C@@H](C)C#N	82788577	573197800	/nfs/dbraw/zinc/19/78/00/573197800.db2.gz	CWXCGDOJKGROHU-IMTBSYHQSA-N	0	0	145.227	0.915	10	30		ACEERN
CC[C@@H](C#N)[C@](C)(O)C=O	85897819	573197836	/nfs/dbraw/zinc/19/78/36/573197836.db2.gz	OGJRJSOMUSLFTR-NKWVEPMBSA-N	0	0	141.170	0.486	10	30		ACEERN
N#C[C@H]1[C@@H](C(F)(F)F)NCC[C@H]1O	259603163	573197841	/nfs/dbraw/zinc/19/78/41/573197841.db2.gz	GGUGBGHLGAWHSB-PBXRRBTRSA-N	0	0	194.156	0.411	10	30		ACEERN
O=CCc1ccc[nH]1	104699788	573197845	/nfs/dbraw/zinc/19/78/45/573197845.db2.gz	QLBQKOZGEQIYDF-UHFFFAOYSA-N	0	0	109.128	0.756	10	30		ACEERN
CC[C@](C)(C#N)[C@@H](O)C=O	85897238	573197850	/nfs/dbraw/zinc/19/78/50/573197850.db2.gz	SGIRJGKOTMWKHJ-NKWVEPMBSA-N	0	0	141.170	0.486	10	30		ACEERN
C[C@@H](CC#N)[S@@](C)=O	82789512	573197851	/nfs/dbraw/zinc/19/78/51/573197851.db2.gz	AKPGUWIOJIIGEV-XNCJUZBTSA-N	0	0	131.200	0.667	10	30		ACEERN
C[N@@H+]1CC[C@@H](c2ncc(CC=O)o2)C1	257959362	573197877	/nfs/dbraw/zinc/19/78/77/573197877.db2.gz	GFSDQJYCJZWISD-MRVPVSSYSA-N	0	0	194.234	0.835	10	30		ACEERN
N#CC1([C@@H](O)C=O)CCC1	85897333	573198525	/nfs/dbraw/zinc/19/85/25/573198525.db2.gz	RDQKMHIGRWSGSX-LURJTMIESA-N	0	0	139.154	0.240	10	30		ACEERN
CC[S@@](=O)C[C@@H](C)C#N	82788574	573197956	/nfs/dbraw/zinc/19/79/56/573197956.db2.gz	CWXCGDOJKGROHU-RCOVLWMOSA-N	0	0	145.227	0.915	10	30		ACEERN
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CC(C)(C#N)[C@@](C)(O)CC=O	85897527	573198264	/nfs/dbraw/zinc/19/82/64/573198264.db2.gz	VSRZKDRLSFJMFX-QMMMGPOBSA-N	0	0	155.197	0.876	10	30		ACEERN
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CC[C@H](C#N)[C@H](O)C(=O)OC	85896774	573198341	/nfs/dbraw/zinc/19/83/41/573198341.db2.gz	ZCTTZLHWPHEFFU-RITPCOANSA-N	0	0	157.169	0.070	10	30		ACEERN
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CC(C)[C@H](C#N)N(C)C=O	259603215	573198429	/nfs/dbraw/zinc/19/84/29/573198429.db2.gz	HYBSAFMOIZYNLN-ZETCQYMHSA-N	0	0	140.186	0.623	10	30		ACEERN
CC[C@@H](C#N)[C@H](O)C(=O)OC	85896772	573198486	/nfs/dbraw/zinc/19/84/86/573198486.db2.gz	ZCTTZLHWPHEFFU-WDSKDSINSA-N	0	0	157.169	0.070	10	30		ACEERN
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CCOC(=O)[C@@H](O)[C@H](C)C#N	85897036	573198494	/nfs/dbraw/zinc/19/84/94/573198494.db2.gz	WANRKYZIWJSFML-RITPCOANSA-N	0	0	157.169	0.070	10	30		ACEERN
CC[C@H](O)C#C[C@@](C)(O)C(C)(C)O	238302611	573198511	/nfs/dbraw/zinc/19/85/11/573198511.db2.gz	XHJPQUZUCLQCGP-WCBMZHEXSA-N	0	0	186.251	0.283	10	30		ACEERN
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C#CC(C)(C)NC(=O)c1cc(N)c[nH]1	69678095	573198585	/nfs/dbraw/zinc/19/85/85/573198585.db2.gz	QWIFCCFYTHVPPW-UHFFFAOYSA-N	0	0	191.234	0.739	10	30		ACEERN
C[C@](O)(C=O)C1(C#N)CCOCC1	85897810	573198590	/nfs/dbraw/zinc/19/85/90/573198590.db2.gz	JEYCBLOZXLLANE-QMMMGPOBSA-N	0	0	183.207	0.257	10	30		ACEERN
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CC[C@@](C)(C#N)[C@H](O)C=O	85897228	573198630	/nfs/dbraw/zinc/19/86/30/573198630.db2.gz	SGIRJGKOTMWKHJ-RQJHMYQMSA-N	0	0	141.170	0.486	10	30		ACEERN
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CC[S@](=O)[C@@H](C)C#N	82788563	573201109	/nfs/dbraw/zinc/20/11/09/573201109.db2.gz	ZTIPJTPMHXTQRP-YLWLKBPMSA-N	0	0	131.200	0.667	10	30		ACEERN
CC#CCOC(=S)NC(=O)OC	238310768	573201127	/nfs/dbraw/zinc/20/11/27/573201127.db2.gz	YZPUXHNITRTICZ-UHFFFAOYSA-N	0	0	187.220	0.667	10	30		ACEERN
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CN1Cc2[nH]nc(C#N)c2C1	258484225	573201338	/nfs/dbraw/zinc/20/13/38/573201338.db2.gz	JJTCOLXEXZZSAV-UHFFFAOYSA-N	0	0	148.169	0.227	10	30		ACEERN
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CCC(=O)C1=CCCN1	104700773	573201475	/nfs/dbraw/zinc/20/14/75/573201475.db2.gz	OTJFGIIUBHLWQK-UHFFFAOYSA-N	0	0	125.171	0.843	10	30		ACEERN
N#C[C@@H]1CC[C@@H](C#N)N1	104699933	573201530	/nfs/dbraw/zinc/20/15/30/573201530.db2.gz	SPUVQIMVLPIAFV-WDSKDSINSA-N	0	0	121.143	0.154	10	30		ACEERN
CN[C@@](C)(C#N)C[C@@H](C)OC	82796093	573201844	/nfs/dbraw/zinc/20/18/44/573201844.db2.gz	LDAHJQUDGRCJPL-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
C=CCOC(=O)NCC#N	104699327	573201602	/nfs/dbraw/zinc/20/16/02/573201602.db2.gz	RBJXEUBACPVYLJ-UHFFFAOYSA-N	0	0	140.142	0.422	10	30		ACEERN
COC(=O)[C@H](C)/C=C\CC=O	225927267	573201622	/nfs/dbraw/zinc/20/16/22/573201622.db2.gz	POWMXWNWUATXNA-YSCPKTQFSA-N	0	0	156.181	0.941	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)CCS1	123831908	573201764	/nfs/dbraw/zinc/20/17/64/573201764.db2.gz	VLCWZNURIROVEK-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
N#C[C@]1(c2cccnc2)C[C@H]1CO	90727710	573201777	/nfs/dbraw/zinc/20/17/77/573201777.db2.gz	LBTCEBCDWSNRLK-UWVGGRQHSA-N	0	0	174.203	0.855	10	30		ACEERN
C=CCOCC(=O)C=C	90750809	573201821	/nfs/dbraw/zinc/20/18/21/573201821.db2.gz	RCYNGGOPRLDMNJ-UHFFFAOYSA-N	0	0	126.155	0.944	10	30		ACEERN
CC(C)=CC(=O)NCCC=O	224859318	573202221	/nfs/dbraw/zinc/20/22/21/573202221.db2.gz	VNVCCHXGWLFUHW-UHFFFAOYSA-N	0	0	155.197	0.658	10	30		ACEERN
C#CCSC(=O)NC	104703961	573204625	/nfs/dbraw/zinc/20/46/25/573204625.db2.gz	VBMKYKZAFJTFCW-UHFFFAOYSA-N	0	0	129.184	0.692	10	30		ACEERN
C[C@H](O)CN(C)C(=O)[C@H](C)S	235531677	573204626	/nfs/dbraw/zinc/20/46/26/573204626.db2.gz	OTSPTOBOGYAYRL-WDSKDSINSA-N	0	0	177.269	0.144	10	30		ACEERN
CNC(=O)CCCCC=O	104702965	573203633	/nfs/dbraw/zinc/20/36/33/573203633.db2.gz	YSHKYACRTOYVKA-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
C=CCOC1=CC(=O)NC1	104703262	573203788	/nfs/dbraw/zinc/20/37/88/573203788.db2.gz	ZYCMNJBSEMQXSF-UHFFFAOYSA-N	0	0	139.154	0.203	10	30		ACEERN
C=C1[C@H](C(=O)NC)C(C)=CC(=O)N1C	238311959	573203851	/nfs/dbraw/zinc/20/38/51/573203851.db2.gz	KAIRUFRGAWCDKM-SECBINFHSA-N	0	0	194.234	0.281	10	30		ACEERN
CN(C)C=[NH+]c1[n-]c(=O)ncc1F	115597333	573203997	/nfs/dbraw/zinc/20/39/97/573203997.db2.gz	DBTBMPRAGWMFKW-ONNFQVAWSA-N	0	0	184.174	0.543	10	30		ACEERN
N#CCc1[nH]ccc1C=O	104704486	573204041	/nfs/dbraw/zinc/20/40/41/573204041.db2.gz	SEDVIPUZOUNTTA-UHFFFAOYSA-N	0	0	134.138	0.893	10	30		ACEERN
C/C=C/C=C/C(=O)N(C)CC=O	714646861	573204138	/nfs/dbraw/zinc/20/41/38/573204138.db2.gz	AHHFKSSXXNNYJU-VNKDHWASSA-N	0	0	167.208	0.776	10	30		ACEERN
CCCNC(=O)[C@H](C)S	104704329	573204201	/nfs/dbraw/zinc/20/42/01/573204201.db2.gz	JYJBFKIVPFWEQR-YFKPBYRVSA-N	0	0	147.243	0.831	10	30		ACEERN
CCc1cnc(CN(C)CC=O)o1	714647175	573204322	/nfs/dbraw/zinc/20/43/22/573204322.db2.gz	DXXZFGAZEWXWDE-UHFFFAOYSA-N	0	0	182.223	0.868	10	30		ACEERN
CC[C@@H](CO)C(=O)OCCCC#N	308310657	573204335	/nfs/dbraw/zinc/20/43/35/573204335.db2.gz	RBPWWYPEZXYVBH-QMMMGPOBSA-N	0	0	185.223	0.852	10	30		ACEERN
CSc1cc(N(C)CC=O)ncn1	714647177	573204368	/nfs/dbraw/zinc/20/43/68/573204368.db2.gz	FAIIWWHTJFVXFS-UHFFFAOYSA-N	0	0	197.263	0.834	10	30		ACEERN
C[C@@](C#N)(OCCO)C1CC1	235735625	573204511	/nfs/dbraw/zinc/20/45/11/573204511.db2.gz	VAORLXMLHJIEOF-QMMMGPOBSA-N	0	0	155.197	0.688	10	30		ACEERN
C=CCCNCC#N	104706217	573206057	/nfs/dbraw/zinc/20/60/57/573206057.db2.gz	QOQJBRSBWKYPCL-UHFFFAOYSA-N	0	0	110.160	0.676	10	30		ACEERN
C[C@@H](C=O)N(C)C(=O)[C@@]1(C)CCOC1	714647882	573206071	/nfs/dbraw/zinc/20/60/71/573206071.db2.gz	QKPSYFZRPKIQAE-WPRPVWTQSA-N	0	0	199.250	0.459	10	30		ACEERN
CC[C@@]1(O)C=CC(=O)[C@H](C)O1	238312646	573207756	/nfs/dbraw/zinc/20/77/56/573207756.db2.gz	VLWQANDCTPLJFS-XPUUQOCRSA-N	0	0	156.181	0.629	10	30		ACEERN
CC[C@]1(O)CC[C@H](C=O)O[C@@H]1C	238312335	573207762	/nfs/dbraw/zinc/20/77/62/573207762.db2.gz	LEMXDWQEMDFKLE-HLTSFMKQSA-N	0	0	172.224	0.894	10	30		ACEERN
C[C@@H](S)NC=O	104705653	573207785	/nfs/dbraw/zinc/20/77/85/573207785.db2.gz	ULRYTNNDFXBXDA-GSVOUGTGSA-N	0	0	105.162	0.008	10	30		ACEERN
Cc1onc(Cc2ncno2)c1C#N	235958578	573206099	/nfs/dbraw/zinc/20/60/99/573206099.db2.gz	GIWUBDJDINWQIW-UHFFFAOYSA-N	0	0	190.162	0.829	10	30		ACEERN
CN(CC=O)C(=O)CC[C@@H]1CCCO1	714647296	573206277	/nfs/dbraw/zinc/20/62/77/573206277.db2.gz	IYCPZMYOWBIVIF-VIFPVBQESA-N	0	0	199.250	0.603	10	30		ACEERN
CN[C@](C)(C#N)C[C@@H](C)OC	82796090	573206312	/nfs/dbraw/zinc/20/63/12/573206312.db2.gz	LDAHJQUDGRCJPL-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
C/C=C/C=C\C(=O)N(C)CC=O	714646858	573206530	/nfs/dbraw/zinc/20/65/30/573206530.db2.gz	AHHFKSSXXNNYJU-ICWBMWKASA-N	0	0	167.208	0.776	10	30		ACEERN
N#C[C@@H]1CCCC(=O)N1	104706295	573206598	/nfs/dbraw/zinc/20/65/98/573206598.db2.gz	MLQJNOMLJPWMHN-YFKPBYRVSA-N	0	0	124.143	0.179	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ccn(C)n1	123840870	573206630	/nfs/dbraw/zinc/20/66/30/573206630.db2.gz	ZMQUTHQMMUGUSX-MRVPVSSYSA-N	0	0	178.239	0.764	10	30		ACEERN
CC[C@]1([C@H](C)O)CC[C@@H](C=O)O1	238313132	573206670	/nfs/dbraw/zinc/20/66/70/573206670.db2.gz	CDMFHILBMUQDIX-XHNCKOQMSA-N	0	0	172.224	0.894	10	30		ACEERN
COCNC(C)=CC(C)=O	104709606	573206926	/nfs/dbraw/zinc/20/69/26/573206926.db2.gz	LZPDCDLRPAGCQD-GQCTYLIASA-N	0	0	143.186	0.673	10	30		ACEERN
C[C@H]1[C@@H](C)CN[C@H]1C#N	104709195	573206968	/nfs/dbraw/zinc/20/69/68/573206968.db2.gz	OFYALBNEKJMPIK-ACZMJKKPSA-N	0	0	124.187	0.754	10	30		ACEERN
C[C@H](C#N)O[C@H](C)NC=O	104707341	573206986	/nfs/dbraw/zinc/20/69/86/573206986.db2.gz	HZAASOPSESBKES-PHDIDXHHSA-N	0	0	142.158	0.007	10	30		ACEERN
O=CCCN1NC2(CCC2)CC1=O	257963999	573207088	/nfs/dbraw/zinc/20/70/88/573207088.db2.gz	XUCSCGAXZDBLBS-UHFFFAOYSA-N	0	0	182.223	0.235	10	30		ACEERN
N#CCC[C@@H](C#N)NCC#N	104705416	573207110	/nfs/dbraw/zinc/20/71/10/573207110.db2.gz	ALVGXHMBGMBVTN-ZETCQYMHSA-N	0	0	148.169	0.296	10	30		ACEERN
Cc1ccnc(N(C)CC=O)c1C#N	714647257	573207144	/nfs/dbraw/zinc/20/71/44/573207144.db2.gz	ILLDOUDBUQTVSZ-UHFFFAOYSA-N	0	0	189.218	0.897	10	30		ACEERN
C[C@@H]1OCCC1=NO[C@H]1CCOC1	308310061	573207157	/nfs/dbraw/zinc/20/71/57/573207157.db2.gz	QTJKUSYBUSAIOS-YUMQZZPRSA-N	0	0	185.223	0.957	10	30		ACEERN
O=C1C=CNC=CC1	104709222	573207284	/nfs/dbraw/zinc/20/72/84/573207284.db2.gz	MSTGJKREXVCXLT-UHFFFAOYSA-N	0	0	109.128	0.576	10	30		ACEERN
CCCCNC(N=N)N[C@H]1CC12CC2	715667142	573207292	/nfs/dbraw/zinc/20/72/92/573207292.db2.gz	GNHCFKIVZHANRO-QMMMGPOBSA-N	0	0	196.298	0.748	10	30		ACEERN
COc1ccc(C[C@@H](O)C=O)cc1	257963879	573207344	/nfs/dbraw/zinc/20/73/44/573207344.db2.gz	XSHOAETZJRKZNK-SECBINFHSA-N	0	0	180.203	0.798	10	30		ACEERN
CC[C@H](CO)C(=O)OCCCC#N	308310656	573207346	/nfs/dbraw/zinc/20/73/46/573207346.db2.gz	RBPWWYPEZXYVBH-MRVPVSSYSA-N	0	0	185.223	0.852	10	30		ACEERN
COc1ccc(C[C@H](O)C=O)cc1	257963883	573207382	/nfs/dbraw/zinc/20/73/82/573207382.db2.gz	XSHOAETZJRKZNK-VIFPVBQESA-N	0	0	180.203	0.798	10	30		ACEERN
C=CCC[C@](C)(C#N)NCCO	132086343	573207480	/nfs/dbraw/zinc/20/74/80/573207480.db2.gz	VJSSJPHTHRGFMN-SECBINFHSA-N	0	0	168.240	0.817	10	30		ACEERN
C#CC(=O)N1CC[C@@H](COCC)C1	308295085	573207520	/nfs/dbraw/zinc/20/75/20/573207520.db2.gz	HOTJSIHUHYDMPW-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
CN(CC=O)C(=O)c1cncc(F)c1	714647252	573207624	/nfs/dbraw/zinc/20/76/24/573207624.db2.gz	ICKYRRJTSSVUSJ-UHFFFAOYSA-N	0	0	196.181	0.492	10	30		ACEERN
C#C[C@H](CC)OC(=O)NC	104707184	573207558	/nfs/dbraw/zinc/20/75/58/573207558.db2.gz	ZVUWZXQRPPORDF-ZCFIWIBFSA-N	0	0	141.170	0.754	10	30		ACEERN
CC[C@H](O)[C@H](C)/C=N/O	238313505	573207602	/nfs/dbraw/zinc/20/76/02/573207602.db2.gz	CHOBAXRQHKLNGX-GMXKDWQNSA-N	0	0	131.175	0.853	10	30		ACEERN
CC(=S)NCCC#N	104708817	573207608	/nfs/dbraw/zinc/20/76/08/573207608.db2.gz	BAWBKXHBDXNFJW-UHFFFAOYSA-N	0	0	128.200	0.837	10	30		ACEERN
CN(CC=O)C(=O)C[C@@H]1CCCCO1	714647052	573207673	/nfs/dbraw/zinc/20/76/73/573207673.db2.gz	DKKNSEPHRVSLIT-VIFPVBQESA-N	0	0	199.250	0.603	10	30		ACEERN
COC(=O)C(C#N)=C(O)C(C)(C)C	308308192	573207706	/nfs/dbraw/zinc/20/77/06/573207706.db2.gz	PEUGLCOYZSOSML-LURJTMIESA-N	0	0	183.207	0.914	10	30		ACEERN
CCON(C)c1ncc(C#N)cc1N	306572617	573207710	/nfs/dbraw/zinc/20/77/10/573207710.db2.gz	HQFQDOPTUXMCOU-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
C#CCNC(C)=CC(C)=O	104706351	573209821	/nfs/dbraw/zinc/20/98/21/573209821.db2.gz	RREWSCJAQMZUPU-SREVYHEPSA-N	0	0	137.182	0.702	10	30		ACEERN
CNc1[nH]oc(=O)c1-c1ccccc1	238313645	573211418	/nfs/dbraw/zinc/21/14/18/573211418.db2.gz	LXWYQKMLGBXDOC-QMMMGPOBSA-N	0	0	190.202	0.860	10	30		ACEERN
CC[C@]1([C@@H](C)O)CC[C@@H](C=O)O1	238313025	573209436	/nfs/dbraw/zinc/20/94/36/573209436.db2.gz	CDMFHILBMUQDIX-HRDYMLBCSA-N	0	0	172.224	0.894	10	30		ACEERN
C[C@@H]1CC(=O)N[C@H]1CC=O	104708549	573209437	/nfs/dbraw/zinc/20/94/37/573209437.db2.gz	RIYYBWKMRDFTGB-RITPCOANSA-N	0	0	141.170	0.100	10	30		ACEERN
CCc1cc(C#N)cc(C(N)=O)c1N	238312281	573209511	/nfs/dbraw/zinc/20/95/11/573209511.db2.gz	ZAODJLBOKZUUDV-UHFFFAOYSA-N	0	0	189.218	0.802	10	30		ACEERN
N#C[C@H]1CCCC(=O)N1	104706291	573209563	/nfs/dbraw/zinc/20/95/63/573209563.db2.gz	MLQJNOMLJPWMHN-RXMQYKEDSA-N	0	0	124.143	0.179	10	30		ACEERN
C[C@@H]1[C@@H](C#N)NC[C@@H]1C	104709200	573209576	/nfs/dbraw/zinc/20/95/76/573209576.db2.gz	OFYALBNEKJMPIK-LYFYHCNISA-N	0	0	124.187	0.754	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ccn(C)n1	123840628	573209588	/nfs/dbraw/zinc/20/95/88/573209588.db2.gz	ZMQUTHQMMUGUSX-QMMMGPOBSA-N	0	0	178.239	0.764	10	30		ACEERN
C[C@H]1CC(=O)N[C@H]1CC=O	104708551	573209589	/nfs/dbraw/zinc/20/95/89/573209589.db2.gz	RIYYBWKMRDFTGB-WDSKDSINSA-N	0	0	141.170	0.100	10	30		ACEERN
C[C@H](S)NC=O	104705650	573209595	/nfs/dbraw/zinc/20/95/95/573209595.db2.gz	ULRYTNNDFXBXDA-VKHMYHEASA-N	0	0	105.162	0.008	10	30		ACEERN
C=C[C@H](C)N[C@@H]1C=CS(=O)(=O)C1	235534016	573209646	/nfs/dbraw/zinc/20/96/46/573209646.db2.gz	YLQDPCIYQPDSDP-JGVFFNPUSA-N	0	0	187.264	0.461	10	30		ACEERN
Cn1c(C#N)cnc1-c1cn[nH]c1	259374802	573209881	/nfs/dbraw/zinc/20/98/81/573209881.db2.gz	OJFSOEXBGIXJKQ-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
Oc1c[nH]c(-c2ccco2)c1	104707292	573210015	/nfs/dbraw/zinc/21/00/15/573210015.db2.gz	RAQNIGBFRUQOAC-UHFFFAOYSA-N	0	0	149.149	0.793	10	30		ACEERN
CCOCC(=O)N(C)C(C)(C)C#N	308308688	573210091	/nfs/dbraw/zinc/21/00/91/573210091.db2.gz	PQLLYVBISNKLOF-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
Nc1cnc(CS)cn1	257971366	573210366	/nfs/dbraw/zinc/21/03/66/573210366.db2.gz	VVZQIEUBHBBZNM-UHFFFAOYSA-N	0	0	141.199	0.489	10	30		ACEERN
C=C(C)NC=O	104710067	573210709	/nfs/dbraw/zinc/21/07/09/573210709.db2.gz	IZQACMKUMJUOBD-UHFFFAOYSA-N	0	0	85.106	0.266	10	30		ACEERN
CN(C)c1ncc(C#N)n1C	259374799	573210906	/nfs/dbraw/zinc/21/09/06/573210906.db2.gz	OJBQPBNVWCHWBG-UHFFFAOYSA-N	0	0	150.185	0.358	10	30		ACEERN
COC(=O)Cc1cncc(C#N)c1F	306579331	573211055	/nfs/dbraw/zinc/21/10/55/573211055.db2.gz	MZOUSYRDPJZWOP-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
CC[C@H](C#N)CN1CCOCC1	258586186	573211196	/nfs/dbraw/zinc/21/11/96/573211196.db2.gz	FTOXWULDAIGRDQ-SECBINFHSA-N	0	0	168.240	0.868	10	30		ACEERN
CC[C@]1(C)O[C@@H]1C=O	238307557	573211218	/nfs/dbraw/zinc/21/12/18/573211218.db2.gz	NUPUMUPLSAQVNT-RITPCOANSA-N	0	0	114.144	0.753	10	30		ACEERN
C=C1CC(NC(C)=O)C1	104710670	573211253	/nfs/dbraw/zinc/21/12/53/573211253.db2.gz	OGSSFMLEBHQZTN-UHFFFAOYSA-N	0	0	125.171	0.841	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)N1CCOCC1	85963152	573213360	/nfs/dbraw/zinc/21/33/60/573213360.db2.gz	HHDKNSGQRDRMOW-QMMMGPOBSA-N	0	0	197.238	0.282	10	30		ACEERN
C[C@@H]1CCCN(C(=O)NCC#N)C1	85966042	573214057	/nfs/dbraw/zinc/21/40/57/573214057.db2.gz	JOPZWAIFQBBEEF-MRVPVSSYSA-N	0	0	181.239	0.951	10	30		ACEERN
N#C[C@@H]1NCCc2c1nc1n2CCC1	259603661	573213346	/nfs/dbraw/zinc/21/33/46/573213346.db2.gz	FKFVPIQMJQDHHY-ZETCQYMHSA-N	0	0	188.234	0.540	10	30		ACEERN
CC[C@H](C#N)NC(=O)N(C)C	85956354	573213383	/nfs/dbraw/zinc/21/33/83/573213383.db2.gz	GMFBQNXHCIHNTA-ZCFIWIBFSA-N	0	0	155.201	0.560	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)N(C)C	85956378	573213391	/nfs/dbraw/zinc/21/33/91/573213391.db2.gz	WVSOSSAKNATAJD-ZCFIWIBFSA-N	0	0	155.201	0.512	10	30		ACEERN
C[C@@]1(C=O)C=CC=CN1	104709961	573213407	/nfs/dbraw/zinc/21/34/07/573213407.db2.gz	ZZWCZVKPIXUMCY-ZETCQYMHSA-N	0	0	123.155	0.617	10	30		ACEERN
N#CCNC(=O)N1CCCCC1	85962241	573213415	/nfs/dbraw/zinc/21/34/15/573213415.db2.gz	NPDGEAYDPAWKIB-UHFFFAOYSA-N	0	0	167.212	0.705	10	30		ACEERN
CC(C)(S)CC[C@H]([NH3+])C(=O)[O-]	115737083	573214117	/nfs/dbraw/zinc/21/41/17/573214117.db2.gz	AQLUWRRQWYYZBA-YFKPBYRVSA-N	0	0	177.269	0.887	10	30		ACEERN
CC(C)(O)CN1CCCC(=O)O1	257971929	573213559	/nfs/dbraw/zinc/21/35/59/573213559.db2.gz	YRMFHFRMVKDXPK-UHFFFAOYSA-N	0	0	173.212	0.311	10	30		ACEERN
CC[C@H](C#N)NC(=O)N1CCOCC1	85963144	573213643	/nfs/dbraw/zinc/21/36/43/573213643.db2.gz	UKRNXEXDFHIOAS-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
CCO[C@]1(S)NCCS1	238306942	573213693	/nfs/dbraw/zinc/21/36/93/573213693.db2.gz	BFQMAGVTVXTBCF-YFKPBYRVSA-N	0	0	165.283	0.900	10	30		ACEERN
O=CCc1nc([C@H]2CCCOC2)no1	257971142	573213748	/nfs/dbraw/zinc/21/37/48/573213748.db2.gz	KEPVBFMKXWGLCE-ZETCQYMHSA-N	0	0	196.206	0.705	10	30		ACEERN
CC(=NCC(F)F)NC#N	104710939	573213750	/nfs/dbraw/zinc/21/37/50/573213750.db2.gz	IMQAHRGUODOCLW-UHFFFAOYSA-N	0	0	147.128	0.741	10	30		ACEERN
CCN(C)C(=O)N[C@H](C)C#N	85966058	573213835	/nfs/dbraw/zinc/21/38/35/573213835.db2.gz	JAUIOHVTKJVQMS-ZCFIWIBFSA-N	0	0	155.201	0.560	10	30		ACEERN
COc1cnc(C#N)cc1[N+](=O)[O-]	306574445	573213853	/nfs/dbraw/zinc/21/38/53/573213853.db2.gz	IFJBGLZLWCDCTC-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
N#C[C@@H]1N[C@H]2CC[C@@H]1C2	104713534	573213855	/nfs/dbraw/zinc/21/38/55/573213855.db2.gz	CBECPKLEGGTSOV-VQVTYTSYSA-N	0	0	122.171	0.650	10	30		ACEERN
N#C[C@H]1NCCc2c1nc1n2CCC1	259603658	573213877	/nfs/dbraw/zinc/21/38/77/573213877.db2.gz	FKFVPIQMJQDHHY-SSDOTTSWSA-N	0	0	188.234	0.540	10	30		ACEERN
Cn1ccc(CN2CCC[C@H]2C#N)n1	123841936	573214833	/nfs/dbraw/zinc/21/48/33/573214833.db2.gz	BBDOAQWKMXBSHM-JTQLQIEISA-N	0	0	190.250	0.908	10	30		ACEERN
CN(C)C(=O)N1CCC[C@H]1C#N	85956398	573214732	/nfs/dbraw/zinc/21/47/32/573214732.db2.gz	KRJRGYXBLFOHRW-ZETCQYMHSA-N	0	0	167.212	0.656	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)NCc1ccon1	129064211	573214743	/nfs/dbraw/zinc/21/47/43/573214743.db2.gz	XPRFULXKJZBVKY-QMMMGPOBSA-N	0	0	195.222	0.194	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)N(C)C	85956376	573214782	/nfs/dbraw/zinc/21/47/82/573214782.db2.gz	WVSOSSAKNATAJD-LURJTMIESA-N	0	0	155.201	0.512	10	30		ACEERN
C[C@H]1CCCN(C(=O)NCC#N)C1	85966044	573216057	/nfs/dbraw/zinc/21/60/57/573216057.db2.gz	JOPZWAIFQBBEEF-QMMMGPOBSA-N	0	0	181.239	0.951	10	30		ACEERN
CC(C)N/C=N\O	104721088	573215898	/nfs/dbraw/zinc/21/58/98/573215898.db2.gz	GPNKLRJNTSNRCO-UHFFFAOYSA-N	0	0	102.137	0.402	10	30		ACEERN
CCN(C)C(=O)N[C@@H](C)C#N	85966051	573215667	/nfs/dbraw/zinc/21/56/67/573215667.db2.gz	JAUIOHVTKJVQMS-LURJTMIESA-N	0	0	155.201	0.560	10	30		ACEERN
C[C@H](C#N)NC(=O)N(C)C	85956350	573215711	/nfs/dbraw/zinc/21/57/11/573215711.db2.gz	UEFDUIYEHPQABJ-RXMQYKEDSA-N	0	0	141.174	0.170	10	30		ACEERN
CCN(C)C(=O)NC(C)(C)C#N	85966047	573215717	/nfs/dbraw/zinc/21/57/17/573215717.db2.gz	LVDIFCMCOHGGQP-UHFFFAOYSA-N	0	0	169.228	0.950	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)NCc1ccon1	129064441	573215759	/nfs/dbraw/zinc/21/57/59/573215759.db2.gz	XPRFULXKJZBVKY-MRVPVSSYSA-N	0	0	195.222	0.194	10	30		ACEERN
CNC(=O)C/N=C/C(C)C	104724536	573215883	/nfs/dbraw/zinc/21/58/83/573215883.db2.gz	LLDITAGGHBOFSQ-RUDMXATFSA-N	0	0	142.202	0.459	10	30		ACEERN
CN(CC#N)C(=O)N1CCCC1	85960726	573215949	/nfs/dbraw/zinc/21/59/49/573215949.db2.gz	ZOXQYQZOVZCFHP-UHFFFAOYSA-N	0	0	167.212	0.658	10	30		ACEERN
CC[C@]1(C)[C@H](C#N)[C@@]1(C#N)C(N)=O	238308395	573215960	/nfs/dbraw/zinc/21/59/60/573215960.db2.gz	LMHVGPGFPKYQLO-ZQARSLAVSA-N	0	0	177.207	0.551	10	30		ACEERN
CCn1nc(OC)c(=O)cc1C#N	238307826	573216024	/nfs/dbraw/zinc/21/60/24/573216024.db2.gz	ZWCPFLWTVKAICF-UHFFFAOYSA-N	0	0	179.179	0.143	10	30		ACEERN
C[C@H]1SCCN/C1=N/O	104723159	573216092	/nfs/dbraw/zinc/21/60/92/573216092.db2.gz	JVUMGFJACPLABA-SCSAIBSYSA-N	0	0	146.215	0.499	10	30		ACEERN
O=C1NCCC[C@@H]1CS	104719127	573216123	/nfs/dbraw/zinc/21/61/23/573216123.db2.gz	PUANKDKLVMEQMD-RXMQYKEDSA-N	0	0	145.227	0.442	10	30		ACEERN
CN(C)C(=O)ONC1=NCCC1	238308340	573216141	/nfs/dbraw/zinc/21/61/41/573216141.db2.gz	LEPBJYBXBXQVLO-UHFFFAOYSA-N	0	0	171.200	0.382	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)CC#N	123865125	573216160	/nfs/dbraw/zinc/21/61/60/573216160.db2.gz	LXTFWDZGETWNBH-SVRRBLITSA-N	0	0	153.181	0.894	10	30		ACEERN
CCN(CC#N)C(=O)N1CCOCC1	85963150	573216167	/nfs/dbraw/zinc/21/61/67/573216167.db2.gz	AKLOMCBEPPWADE-UHFFFAOYSA-N	0	0	197.238	0.284	10	30		ACEERN
Cc1ncc(C#N)c(N2CCCN2)n1	306572276	573216192	/nfs/dbraw/zinc/21/61/92/573216192.db2.gz	AUZBIFIIBFYTRT-UHFFFAOYSA-N	0	0	189.222	0.371	10	30		ACEERN
CC[C@H](O)C[C@H](C)OS(C)(=O)=O	238308698	573216314	/nfs/dbraw/zinc/21/63/14/573216314.db2.gz	DGEGKAYMAARBBJ-BQBZGAKWSA-N	0	0	196.268	0.512	10	30		ACEERN
C=CCOCCNc1nccc(N)n1	308517671	573216317	/nfs/dbraw/zinc/21/63/17/573216317.db2.gz	GASCHXRMLMSIAF-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
CN[C@]1(C#N)CCN2CCCC[C@@H]21	123859904	573216331	/nfs/dbraw/zinc/21/63/31/573216331.db2.gz	DVOFYTNBWUDWHZ-ZJUUUORDSA-N	0	0	179.267	0.726	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)N1CCOCC1	85963153	573216340	/nfs/dbraw/zinc/21/63/40/573216340.db2.gz	HHDKNSGQRDRMOW-MRVPVSSYSA-N	0	0	197.238	0.282	10	30		ACEERN
C#C[C@H](C)Oc1c(C=O)c(C)nn1C	235543193	573216349	/nfs/dbraw/zinc/21/63/49/573216349.db2.gz	IWFLCEBQVKCEGG-ZETCQYMHSA-N	0	0	192.218	0.942	10	30		ACEERN
C#C/C=C/[C@H](O)[C@H](C)OCC	238307696	573216418	/nfs/dbraw/zinc/21/64/18/573216418.db2.gz	CBZCWHOVWNWEGA-YKAJXJTPSA-N	0	0	154.209	0.962	10	30		ACEERN
C#CC[C@@H]1O[C@](C)(CC)O[C@@H]1CO	238307737	573216449	/nfs/dbraw/zinc/21/64/49/573216449.db2.gz	JXQPIGXGLBJZGO-AEJSXWLSSA-N	0	0	184.235	0.912	10	30		ACEERN
O=C1NCCC[C@H]1CS	104719129	573216513	/nfs/dbraw/zinc/21/65/13/573216513.db2.gz	PUANKDKLVMEQMD-YFKPBYRVSA-N	0	0	145.227	0.442	10	30		ACEERN
CCOC(=O)[C@H](CC#N)C(C)=O	35854930	573218665	/nfs/dbraw/zinc/21/86/65/573218665.db2.gz	ZSBZPDGSTUISMI-SSDOTTSWSA-N	0	0	169.180	0.668	10	30		ACEERN
[N-]=[N+]=Nc1cn[nH]n1	197201076	573217550	/nfs/dbraw/zinc/21/75/50/573217550.db2.gz	GUOOPKFHDHEVKG-UHFFFAOYSA-N	0	0	110.080	0.747	10	30		ACEERN
CCN/C=N\O	104721059	573217967	/nfs/dbraw/zinc/21/79/67/573217967.db2.gz	RGZWNNNWPWDMLT-UHFFFAOYSA-N	0	0	88.110	0.013	10	30		ACEERN
C=C[C@@]1(CC)OC[C@@H](CO)O1	238308820	573218667	/nfs/dbraw/zinc/21/86/67/573218667.db2.gz	CREPVWGIZCMQNG-HTQZYQBOSA-N	0	0	158.197	0.686	10	30		ACEERN
CCc1cnc(NCC#N)nc1	259380182	573217752	/nfs/dbraw/zinc/21/77/52/573217752.db2.gz	UDHFQTRGOLBKKT-UHFFFAOYSA-N	0	0	162.196	0.974	10	30		ACEERN
CC[C@]1(C)O[C@H]1C=O	238307798	573217758	/nfs/dbraw/zinc/21/77/58/573217758.db2.gz	NUPUMUPLSAQVNT-WDSKDSINSA-N	0	0	114.144	0.753	10	30		ACEERN
C=CCC(=O)NC(C)(C)CCO	125928705	573217829	/nfs/dbraw/zinc/21/78/29/573217829.db2.gz	WUOJAGWOOHBZRM-UHFFFAOYSA-N	0	0	171.240	0.840	10	30		ACEERN
CC[C@]1(C=O)CCCNC1=O	238308943	573218684	/nfs/dbraw/zinc/21/86/84/573218684.db2.gz	JXHOUCXDEGITPW-MRVPVSSYSA-N	0	0	155.197	0.492	10	30		ACEERN
CCn1cc([C@H](O)CC=O)cn1	159413474	573218812	/nfs/dbraw/zinc/21/88/12/573218812.db2.gz	PQMJRFPRGCFTKG-MRVPVSSYSA-N	0	0	168.196	0.525	10	30		ACEERN
COC(=O)C1CC(N(C)CC#N)C1	308316836	573219403	/nfs/dbraw/zinc/21/94/03/573219403.db2.gz	XKOFUNKOSVJXSO-UHFFFAOYSA-N	0	0	182.223	0.393	10	30		ACEERN
N#Cc1ccnn1[C@@H]1CCC[C@H]1O	221270812	573219450	/nfs/dbraw/zinc/21/94/50/573219450.db2.gz	OWWQXLPEMJTFMB-RKDXNWHRSA-N	0	0	177.207	0.841	10	30		ACEERN
CCN1CCO[C@@H](CC#N)C1	86004877	573219557	/nfs/dbraw/zinc/21/95/57/573219557.db2.gz	SSNDRYAKFABSLU-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N(C)[C@H](C)C#N	689935003	573219746	/nfs/dbraw/zinc/21/97/46/573219746.db2.gz	PHQONCXVEISEQU-BWZBUEFSSA-N	0	0	182.223	0.392	10	30		ACEERN
CN1CC[C@H](C#N)[C@@H](F)C1	238308119	573219780	/nfs/dbraw/zinc/21/97/80/573219780.db2.gz	MXHGPLFOYKALRE-RQJHMYQMSA-N	0	0	142.177	0.800	10	30		ACEERN
O=C1Nc2ncccc2O[C@H]1CS	259381136	573220376	/nfs/dbraw/zinc/22/03/76/573220376.db2.gz	GVCPOGRZNJECPL-LURJTMIESA-N	0	0	196.231	0.711	10	30		ACEERN
C#CCC[C@H](O)CNc1cccnn1	308518381	573220414	/nfs/dbraw/zinc/22/04/14/573220414.db2.gz	PPYOSLWDPPRILG-VIFPVBQESA-N	0	0	191.234	0.663	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+]C/C=C\C(=O)[O-]	308518443	573221575	/nfs/dbraw/zinc/22/15/75/573221575.db2.gz	GJZKFMZOANUUEK-WBSSQXGSSA-N	0	0	199.250	0.808	10	30		ACEERN
C[C@H]1[C@@H](C#N)CC(=O)N1C1CC1	259384305	573221595	/nfs/dbraw/zinc/22/15/95/573221595.db2.gz	LLGBCDBYDXLPGC-NKWVEPMBSA-N	0	0	164.208	0.909	10	30		ACEERN
CCCN(CC(=O)OC)[C@@H](C)C#N	50065705	573221076	/nfs/dbraw/zinc/22/10/76/573221076.db2.gz	XIEPPOJKVGNFDA-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)COCC	308319168	573221103	/nfs/dbraw/zinc/22/11/03/573221103.db2.gz	ZHLVGPRDIOGTLD-QMMMGPOBSA-N	0	0	184.239	0.344	10	30		ACEERN
O=CCOc1cnc(Cl)nc1	258592712	573221190	/nfs/dbraw/zinc/22/11/90/573221190.db2.gz	QJGYUVYAXQWGEP-UHFFFAOYSA-N	0	0	172.571	0.708	10	30		ACEERN
CCN1CCO[C@H](CC#N)C1	86004874	573221201	/nfs/dbraw/zinc/22/12/01/573221201.db2.gz	SSNDRYAKFABSLU-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
O[C@H](CS)[C@H]1CCOC1	257974825	573221278	/nfs/dbraw/zinc/22/12/78/573221278.db2.gz	CCUFUUDDPVJHDK-NTSWFWBYSA-N	0	0	148.227	0.314	10	30		ACEERN
C=CCNCC(=O)c1ncnn1CC	308518748	573221413	/nfs/dbraw/zinc/22/14/13/573221413.db2.gz	GRTYHTYRZJLLJU-UHFFFAOYSA-N	0	0	194.238	0.256	10	30		ACEERN
C[C@@H](C#N)OCCN1CCN(C)C1=O	308518073	573221459	/nfs/dbraw/zinc/22/14/59/573221459.db2.gz	GGJQKCOWRCTLLD-QMMMGPOBSA-N	0	0	197.238	0.282	10	30		ACEERN
C#CC(C)(C)NCc1nnc(C)n1C	69680990	573221537	/nfs/dbraw/zinc/22/15/37/573221537.db2.gz	UPPACMVEEJZVRV-UHFFFAOYSA-N	0	0	192.266	0.625	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N(C)[C@H](C)C#N	689935004	573221657	/nfs/dbraw/zinc/22/16/57/573221657.db2.gz	PHQONCXVEISEQU-GJMOJQLCSA-N	0	0	182.223	0.392	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N(C)[C@@H](C)C#N	689935002	573221729	/nfs/dbraw/zinc/22/17/29/573221729.db2.gz	PHQONCXVEISEQU-BIIVOSGPSA-N	0	0	182.223	0.392	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](C)C1)C(=O)[O-]	69907661	573221759	/nfs/dbraw/zinc/22/17/59/573221759.db2.gz	NFMVNRGJPYHGII-SSDOTTSWSA-N	0	0	169.224	0.969	10	30		ACEERN
O=C(CS)NC[C@H]1CC1(F)F	717280675	573221775	/nfs/dbraw/zinc/22/17/75/573221775.db2.gz	YMHYKJHYDFTFBE-SCSAIBSYSA-N	0	0	181.207	0.688	10	30		ACEERN
C#CC(C)(C)NCC(=O)OCC	69680957	573221792	/nfs/dbraw/zinc/22/17/92/573221792.db2.gz	UQLOYDUUMCLGCG-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+]C/C=C/C(=O)[O-]	308518442	573221808	/nfs/dbraw/zinc/22/18/08/573221808.db2.gz	GJZKFMZOANUUEK-MOVJSRMASA-N	0	0	199.250	0.808	10	30		ACEERN
O[C@@H](CS)[C@@H]1CCOC1	257974830	573221871	/nfs/dbraw/zinc/22/18/71/573221871.db2.gz	CCUFUUDDPVJHDK-RITPCOANSA-N	0	0	148.227	0.314	10	30		ACEERN
C=CCO[C@H](C)CNC(=O)CC(C)=O	308518421	573221996	/nfs/dbraw/zinc/22/19/96/573221996.db2.gz	GJLQJLQRLXRHQW-SECBINFHSA-N	0	0	199.250	0.673	10	30		ACEERN
C#C[C@H](OC)[C@H](C)CO	223617337	573222024	/nfs/dbraw/zinc/22/20/24/573222024.db2.gz	IDNDAIQGIXBQEU-RQJHMYQMSA-N	0	0	128.171	0.263	10	30		ACEERN
CC[C@@H](C#N)N(C)CC(=O)OC	50047768	573222119	/nfs/dbraw/zinc/22/21/19/573222119.db2.gz	ZDRLVYRUFOKFMR-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
CNC(=O)C(Cl)(Cl)C#N	238320969	573222187	/nfs/dbraw/zinc/22/21/87/573222187.db2.gz	QFPSUYUDJCMJOD-UHFFFAOYSA-N	0	0	166.995	0.430	10	30		ACEERN
C[C@@H](C#N)NC(=O)Cc1ccccn1	259382074	573222398	/nfs/dbraw/zinc/22/23/98/573222398.db2.gz	KBGDZUGBUVTDLE-QMMMGPOBSA-N	0	0	189.218	0.652	10	30		ACEERN
C=CCCCNC(=O)[C@H]1COCCN1	308518711	573222221	/nfs/dbraw/zinc/22/22/21/573222221.db2.gz	GQWWKRAABGWSSE-SECBINFHSA-N	0	0	198.266	0.057	10	30		ACEERN
C=CCO[C@H](C)C[NH2+]C/C=C/C(=O)[O-]	308518444	573222251	/nfs/dbraw/zinc/22/22/51/573222251.db2.gz	GJZKFMZOANUUEK-XNPJLODASA-N	0	0	199.250	0.808	10	30		ACEERN
CC[C@H](O)O[C@H](C)CC=O	238309592	573222354	/nfs/dbraw/zinc/22/23/54/573222354.db2.gz	JBNPNCAXZFJUFL-RNFRBKRXSA-N	0	0	146.186	0.709	10	30		ACEERN
CCOCCCN=Nc1nc[nH]n1	308318460	573224562	/nfs/dbraw/zinc/22/45/62/573224562.db2.gz	YRPBURGIMYDODB-UHFFFAOYSA-N	0	0	183.215	0.629	10	30		ACEERN
CN1CCO[C@@H](CC#N)C1	86005832	573223797	/nfs/dbraw/zinc/22/37/97/573223797.db2.gz	KFJLTRQCEYHQEG-ZETCQYMHSA-N	0	0	140.186	0.231	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)CC#N	123865792	573223822	/nfs/dbraw/zinc/22/38/22/573223822.db2.gz	LXTFWDZGETWNBH-POYBYMJQSA-N	0	0	153.181	0.894	10	30		ACEERN
Cc1nonc1-c1nc(C#N)c(C)[nH]1	259381993	573223376	/nfs/dbraw/zinc/22/33/76/573223376.db2.gz	FSERMIZMQBWGDD-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
CC[C@H](CC#N)N(C)CC(=O)OC	50047851	573223425	/nfs/dbraw/zinc/22/34/25/573223425.db2.gz	UFHVINZUBIYPAY-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@H](CO)C1	235550177	573223426	/nfs/dbraw/zinc/22/34/26/573223426.db2.gz	VIFYJGXQZSIKOJ-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H]1CN(C[C@H](N)C#N)C[C@@H]1C	86011633	573223455	/nfs/dbraw/zinc/22/34/55/573223455.db2.gz	IZBNYSDXNUOINQ-HRDYMLBCSA-N	0	0	167.256	0.425	10	30		ACEERN
C[C@H]1COCCC1=NNCCCO	308317833	573223479	/nfs/dbraw/zinc/22/34/79/573223479.db2.gz	WTIQMUFEAWDFOW-QMMMGPOBSA-N	0	0	186.255	0.371	10	30		ACEERN
O=CCOc1cnsc1	258592620	573223500	/nfs/dbraw/zinc/22/35/00/573223500.db2.gz	QICPTYMIJBGGKK-UHFFFAOYSA-N	0	0	143.167	0.721	10	30		ACEERN
C[C@H](C#N)OCCN1CCN(C)C1=O	308518072	573223532	/nfs/dbraw/zinc/22/35/32/573223532.db2.gz	GGJQKCOWRCTLLD-MRVPVSSYSA-N	0	0	197.238	0.282	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1ccccn1	259382072	573223566	/nfs/dbraw/zinc/22/35/66/573223566.db2.gz	KBGDZUGBUVTDLE-MRVPVSSYSA-N	0	0	189.218	0.652	10	30		ACEERN
CC[C@H](O)O[C@@H](C)CC=O	238309584	573223699	/nfs/dbraw/zinc/22/36/99/573223699.db2.gz	JBNPNCAXZFJUFL-NKWVEPMBSA-N	0	0	146.186	0.709	10	30		ACEERN
C=CCO[C@H](C)C[NH2+]C/C=C\C(=O)[O-]	308518445	573223725	/nfs/dbraw/zinc/22/37/25/573223725.db2.gz	GJZKFMZOANUUEK-XRVBUDJMSA-N	0	0	199.250	0.808	10	30		ACEERN
C[C@@H]1CCO[C@H]1C(=O)CC#N	123865520	573223737	/nfs/dbraw/zinc/22/37/37/573223737.db2.gz	LXTFWDZGETWNBH-HTRCEHHLSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@H](C#N)OCCn1cnc(C=O)c1	308518425	573223848	/nfs/dbraw/zinc/22/38/48/573223848.db2.gz	GJOIROGGEAIIKP-MRVPVSSYSA-N	0	0	193.206	0.624	10	30		ACEERN
CN1CCO[C@H](CC#N)C1	86005828	573224588	/nfs/dbraw/zinc/22/45/88/573224588.db2.gz	KFJLTRQCEYHQEG-SSDOTTSWSA-N	0	0	140.186	0.231	10	30		ACEERN
C#CC(C)(C)[NH2+]C[C@@H](C)C(=O)[O-]	69681253	573224384	/nfs/dbraw/zinc/22/43/84/573224384.db2.gz	RVCZDRJMUAFDLX-SSDOTTSWSA-N	0	0	169.224	0.709	10	30		ACEERN
C[C@@H](C#N)OCCN1CCCCO1	308317394	573224426	/nfs/dbraw/zinc/22/44/26/573224426.db2.gz	YBDJETCPJNGGIX-VIFPVBQESA-N	0	0	184.239	0.942	10	30		ACEERN
C=CC[C@@H](CCOCC)NN	129147324	573235598	/nfs/dbraw/zinc/23/55/98/573235598.db2.gz	MYBPYDUTPVJAHH-QMMMGPOBSA-N	0	0	158.245	0.821	10	30		ACEERN
COc1cnn(CC[C@](C)(N)C#N)c1	308520385	573226647	/nfs/dbraw/zinc/22/66/47/573226647.db2.gz	HINVSUXHZRDIGT-VIFPVBQESA-N	0	0	194.238	0.523	10	30		ACEERN
CNC1=C(C)C(=O)C(C)=C(C)C1=O	238322260	573226676	/nfs/dbraw/zinc/22/66/76/573226676.db2.gz	VNUYKTRQBDSLMN-UHFFFAOYSA-N	0	0	179.219	0.968	10	30		ACEERN
C=C(C[N@@H+]1CCN(C)[C@@H](C)C1)C(=O)[O-]	69908003	573226357	/nfs/dbraw/zinc/22/63/57/573226357.db2.gz	GLTYALMKIDBNCO-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
N#CC(=O)N1CCCCCC1	258600182	573226396	/nfs/dbraw/zinc/22/63/96/573226396.db2.gz	AEJOIYVCSLKYTG-UHFFFAOYSA-N	0	0	152.197	0.913	10	30		ACEERN
C=C(C[NH+]1C[C@@H](C)O[C@H](C)C1)C(=O)[O-]	69907459	573226401	/nfs/dbraw/zinc/22/64/01/573226401.db2.gz	KIZHCVUYCWJIDS-RKDXNWHRSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C[NH+]1CCC(O)CC1)C(=O)[O-]	69907439	573226484	/nfs/dbraw/zinc/22/64/84/573226484.db2.gz	CCRCRJAHWZJFOM-UHFFFAOYSA-N	0	0	185.223	0.084	10	30		ACEERN
CC[C@H](O)CNN=CC1(C)COC1	393577303	573226706	/nfs/dbraw/zinc/22/67/06/573226706.db2.gz	XFFFWZIXFABLJD-QMMMGPOBSA-N	0	0	186.255	0.369	10	30		ACEERN
C#CC[C@H]1C=CC[C@H](C(=O)OC)N1	238321614	573226562	/nfs/dbraw/zinc/22/65/62/573226562.db2.gz	UZAWRLMOWWTIBP-DTWKUNHWSA-N	0	0	179.219	0.469	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1C[C@@H]1C	308319405	573226563	/nfs/dbraw/zinc/22/65/63/573226563.db2.gz	XQLOQZTUIHIGJD-UWVGGRQHSA-N	0	0	175.231	0.737	10	30		ACEERN
C=C(C[N@@H+]1CCCO[C@@H](C)C1)C(=O)[O-]	69907958	573226567	/nfs/dbraw/zinc/22/65/67/573226567.db2.gz	KWUAJFMZMHJCIC-VIFPVBQESA-N	0	0	199.250	0.738	10	30		ACEERN
C=C(CN1CCC[C@H]([NH3+])C1)C(=O)[O-]	69907675	573226586	/nfs/dbraw/zinc/22/65/86/573226586.db2.gz	BMNXETVKVBKADK-QMMMGPOBSA-N	0	0	184.239	0.050	10	30		ACEERN
C=C(C[N@@H+](C)C(C)C)C(=O)[O-]	69907474	573226633	/nfs/dbraw/zinc/22/66/33/573226633.db2.gz	QNISAOOPVZYKSQ-UHFFFAOYSA-N	0	0	157.213	0.967	10	30		ACEERN
C[C@@H]1C[NH+]([C@@H](C)/C(N)=N/O)C[C@H]1C	86014778	573227230	/nfs/dbraw/zinc/22/72/30/573227230.db2.gz	PURCTKNQPSOSDF-PRJMDXOYSA-N	0	0	185.271	0.709	10	30		ACEERN
CN[C@H](C#N)CN1C[C@@H](C)[C@@H](C)C1	86011648	573227528	/nfs/dbraw/zinc/22/75/28/573227528.db2.gz	LRLHEXWOTYNIND-KXUCPTDWSA-N	0	0	181.283	0.686	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@@H]1C	308319572	573227384	/nfs/dbraw/zinc/22/73/84/573227384.db2.gz	XQLOQZTUIHIGJD-VHSXEESVSA-N	0	0	175.231	0.737	10	30		ACEERN
C=CCC[NH2+]Cc1c[nH]nc1C(=O)[O-]	308519956	573227458	/nfs/dbraw/zinc/22/74/58/573227458.db2.gz	HFNFQQXOLCGDDL-UHFFFAOYSA-N	0	0	195.222	0.774	10	30		ACEERN
C=C(C)[C@@]1(C)NC(=O)NN=C1N(C)C	238322079	573228485	/nfs/dbraw/zinc/22/84/85/573228485.db2.gz	OCLDNHZNYBFZHG-SECBINFHSA-N	0	0	196.254	0.509	10	30		ACEERN
C=C(C[N@@H+]1CCOC(C)(C)C1)C(=O)[O-]	69907627	573228175	/nfs/dbraw/zinc/22/81/75/573228175.db2.gz	CDCNQJWCWMGMEP-UHFFFAOYSA-N	0	0	199.250	0.738	10	30		ACEERN
C[C@@H]1CN(C[C@H](N)C#N)C[C@H]1C	86011637	573228230	/nfs/dbraw/zinc/22/82/30/573228230.db2.gz	IZBNYSDXNUOINQ-IWSPIJDZSA-N	0	0	167.256	0.425	10	30		ACEERN
C=CCOCCNCc1ncccn1	308519959	573228348	/nfs/dbraw/zinc/22/83/48/573228348.db2.gz	HFPIKKOUJKCDKL-UHFFFAOYSA-N	0	0	193.250	0.769	10	30		ACEERN
CC(C)C[C@@H]1CN(CC#N)C(=O)N1	259383846	573228386	/nfs/dbraw/zinc/22/83/86/573228386.db2.gz	JPMFKODCYHRDPX-MRVPVSSYSA-N	0	0	181.239	0.950	10	30		ACEERN
C=C(C[N@@H+](C)C1CC1)C(=O)[O-]	69907528	573228391	/nfs/dbraw/zinc/22/83/91/573228391.db2.gz	ZMQHWRRTJIRERH-UHFFFAOYSA-N	0	0	155.197	0.721	10	30		ACEERN
C#CCC(=O)NC(C)(C)[C@H](C)O	235547587	573230565	/nfs/dbraw/zinc/23/05/65/573230565.db2.gz	UYWRGJWJFZHVSZ-ZETCQYMHSA-N	0	0	169.224	0.285	10	30		ACEERN
CC[C@H](C#N)N(CC)CC(=O)OC	50066223	573230681	/nfs/dbraw/zinc/23/06/81/573230681.db2.gz	HRHZVQGGAHKDME-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CN/C(=N/O)c1ccncc1	238321116	573230638	/nfs/dbraw/zinc/23/06/38/573230638.db2.gz	KWBCQLOCMLDDOH-UHFFFAOYSA-N	0	0	151.169	0.437	10	30		ACEERN
N#C[C@@H]1CNCc2nc3n(c21)CCN3	259387093	573230746	/nfs/dbraw/zinc/23/07/46/573230746.db2.gz	ACXOZWNSCKWONK-ZCFIWIBFSA-N	0	0	189.222	0.019	10	30		ACEERN
COC(=O)CC1=COCCC1=O	238322051	573230799	/nfs/dbraw/zinc/23/07/99/573230799.db2.gz	VEAZBMOZLVABLH-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
CC[C@](C)(C#N)C(=O)OC1COC1	308313152	573230770	/nfs/dbraw/zinc/23/07/70/573230770.db2.gz	STRPJOLIWHKOJV-SECBINFHSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CC[C@H](O)[C@@H](CCCO)[C@@H](O)C=C	308524807	573230776	/nfs/dbraw/zinc/23/07/76/573230776.db2.gz	ATUCMWBJNBMCQU-DCAQKATOSA-N	0	0	198.262	0.306	10	30		ACEERN
C=CCOCCNC(=O)NOCC	308313040	573230802	/nfs/dbraw/zinc/23/08/02/573230802.db2.gz	UAOGXFNFXRTNQX-UHFFFAOYSA-N	0	0	188.227	0.440	10	30		ACEERN
C=CC[C@@H](NN)[C@@H]1CCCCO1	129116993	573230844	/nfs/dbraw/zinc/23/08/44/573230844.db2.gz	FYEVWGAYFXVJLI-BDAKNGLRSA-N	0	0	170.256	0.964	10	30		ACEERN
C[C@H]1CN(C(=O)C/C(N)=N/O)C[C@@H]1C	86016134	573230992	/nfs/dbraw/zinc/23/09/92/573230992.db2.gz	JOUPNCIACRJTDA-BQBZGAKWSA-N	0	0	199.254	0.237	10	30		ACEERN
N#CC1(CCOCCO)CCOCC1	308524476	573231047	/nfs/dbraw/zinc/23/10/47/573231047.db2.gz	ILWSOGVQEIFMCO-UHFFFAOYSA-N	0	0	199.250	0.706	10	30		ACEERN
N/C(=N\O)c1ccc2c(c1)COC2=O	115908686	573231084	/nfs/dbraw/zinc/23/10/84/573231084.db2.gz	KCAYKNUVWGWIBJ-UHFFFAOYSA-N	0	0	192.174	0.452	10	30		ACEERN
COC(=O)[C@@H](C(C)C)N(C)CC#N	308314477	573231090	/nfs/dbraw/zinc/23/10/90/573231090.db2.gz	VNAHEBNANMIQKE-MRVPVSSYSA-N	0	0	184.239	0.639	10	30		ACEERN
C[C@H](S)C(=O)N(C)[C@@H](C)CO	235546810	573231124	/nfs/dbraw/zinc/23/11/24/573231124.db2.gz	HASOMZRMENIQFA-WDSKDSINSA-N	0	0	177.269	0.144	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N1CCC[C@@H]1C#N	689935948	573231127	/nfs/dbraw/zinc/23/11/27/573231127.db2.gz	SCGOXDGSNZRMAP-IWSPIJDZSA-N	0	0	194.234	0.536	10	30		ACEERN
C[C@H]1C(=O)N(CCC=O)C(=O)[C@@H]1C	86017003	573231218	/nfs/dbraw/zinc/23/12/18/573231218.db2.gz	CWLIQHSDHSDRIH-RNFRBKRXSA-N	0	0	183.207	0.216	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N(C)OCC	308314847	573231268	/nfs/dbraw/zinc/23/12/68/573231268.db2.gz	VXHSXKSGTXMSNC-QMMMGPOBSA-N	0	0	187.239	0.987	10	30		ACEERN
CCCCN(CC(N)=O)C[C@H](C)C#N	42691204	573231293	/nfs/dbraw/zinc/23/12/93/573231293.db2.gz	SACDRPRTMWWIQY-SECBINFHSA-N	0	0	197.282	0.733	10	30		ACEERN
C=C(C)[C@@](C)(O)C(OC)OC	86021988	573232173	/nfs/dbraw/zinc/23/21/73/573232173.db2.gz	NKJURPOXCUZVJF-MRVPVSSYSA-N	0	0	160.213	0.932	10	30		ACEERN
CCCCN(CC(N)=O)[C@H](C)CC#N	42691238	573231348	/nfs/dbraw/zinc/23/13/48/573231348.db2.gz	NFLKCNOFBJQGNZ-SECBINFHSA-N	0	0	197.282	0.876	10	30		ACEERN
CC[C@H](C#N)N(C)CCC(=O)OC	50067800	573231434	/nfs/dbraw/zinc/23/14/34/573231434.db2.gz	FRLVTZYWQHJMMV-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCC(N)=[NH+]OCc1ncnn1C	308314344	573231485	/nfs/dbraw/zinc/23/14/85/573231485.db2.gz	UGLLHKQYYWSYJX-UHFFFAOYSA-N	0	0	183.215	0.014	10	30		ACEERN
CCCCN(CC(N)=O)C[C@@H](C)C#N	42691203	573231497	/nfs/dbraw/zinc/23/14/97/573231497.db2.gz	SACDRPRTMWWIQY-VIFPVBQESA-N	0	0	197.282	0.733	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1C#N	689935944	573231524	/nfs/dbraw/zinc/23/15/24/573231524.db2.gz	SCGOXDGSNZRMAP-DJLDLDEBSA-N	0	0	194.234	0.536	10	30		ACEERN
O=CC(O)(O)c1ccccc1	115882374	573231605	/nfs/dbraw/zinc/23/16/05/573231605.db2.gz	KUZSVETULYBCPD-UHFFFAOYSA-N	0	0	152.149	0.023	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1C#N	689935946	573231677	/nfs/dbraw/zinc/23/16/77/573231677.db2.gz	SCGOXDGSNZRMAP-HRDYMLBCSA-N	0	0	194.234	0.536	10	30		ACEERN
COCC(O)=C(C)C=O	238323468	573231679	/nfs/dbraw/zinc/23/16/79/573231679.db2.gz	QPUIWTHZNZDACP-YFKPBYRVSA-N	0	0	130.143	0.037	10	30		ACEERN
Cc1nc(C)c2c(n1)[C@@H](C#N)NCC2	259387160	573231758	/nfs/dbraw/zinc/23/17/58/573231758.db2.gz	AEOUCTCQKIIZGT-SECBINFHSA-N	0	0	188.234	0.804	10	30		ACEERN
C=CCN(C)C(=O)[C@H](C)S	235545940	573231964	/nfs/dbraw/zinc/23/19/64/573231964.db2.gz	GDYQJTZDNGBYHU-LURJTMIESA-N	0	0	159.254	0.949	10	30		ACEERN
CN1C(=O)[C@H](CC#N)NC1(C)C	238323198	573232085	/nfs/dbraw/zinc/23/20/85/573232085.db2.gz	DLRGZHKJHYUQSV-LURJTMIESA-N	0	0	167.212	0.066	10	30		ACEERN
COC(=O)CCC#CCCO	238322623	573232124	/nfs/dbraw/zinc/23/21/24/573232124.db2.gz	DMQXZGHCUBAJHU-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
CC(C)=C[C@](C)(O)C=O	86022007	573232125	/nfs/dbraw/zinc/23/21/25/573232125.db2.gz	AHOZXROBCFQVEQ-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@H](S)C(=O)N(C)[C@H]1CCOC1	235547198	573232228	/nfs/dbraw/zinc/23/22/28/573232228.db2.gz	DDTYKTDUVJTFAH-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C=C(C)[C@@](C)(O)CC=O	86021974	573232264	/nfs/dbraw/zinc/23/22/64/573232264.db2.gz	KHUVXQWNQTVHJN-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)[C@](C)(O)C=O	86022002	573232331	/nfs/dbraw/zinc/23/23/31/573232331.db2.gz	WRCLBTDIPRYEIH-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
COCCOC[C@H](O)CC1(C#N)CC1	308524724	573232351	/nfs/dbraw/zinc/23/23/51/573232351.db2.gz	IOTTWYRTQNVDIO-SECBINFHSA-N	0	0	199.250	0.704	10	30		ACEERN
CC(C)C[C@H]1CN(CC#N)C(=O)N1	259383850	573232356	/nfs/dbraw/zinc/23/23/56/573232356.db2.gz	JPMFKODCYHRDPX-QMMMGPOBSA-N	0	0	181.239	0.950	10	30		ACEERN
C[C@@H]1CN(C(=O)C/C(N)=N/O)C[C@H]1C	86016137	573232403	/nfs/dbraw/zinc/23/24/03/573232403.db2.gz	JOUPNCIACRJTDA-RNFRBKRXSA-N	0	0	199.254	0.237	10	30		ACEERN
CNC(=O)CC1=CC(=O)CCC1	238323496	573232501	/nfs/dbraw/zinc/23/25/01/573232501.db2.gz	IBLXEPRJCIYQLF-UHFFFAOYSA-N	0	0	167.208	0.802	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1CCOC1	86019799	573232548	/nfs/dbraw/zinc/23/25/48/573232548.db2.gz	JSCFQRQKFCAVQX-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
CC[C@@H](C#N)N(CC)CC(=O)OC	50066222	573232557	/nfs/dbraw/zinc/23/25/57/573232557.db2.gz	HRHZVQGGAHKDME-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C=C=CC(=O)CCC(=O)OC	238322767	573232609	/nfs/dbraw/zinc/23/26/09/573232609.db2.gz	ORDQFPYHZISDCF-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
C#CC[C@H](O)[C@H](CCCO)[C@H](O)C=C	308524811	573232643	/nfs/dbraw/zinc/23/26/43/573232643.db2.gz	ATUCMWBJNBMCQU-MXWKQRLJSA-N	0	0	198.262	0.306	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1C#N	689935954	573232693	/nfs/dbraw/zinc/23/26/93/573232693.db2.gz	SCGOXDGSNZRMAP-XHNCKOQMSA-N	0	0	194.234	0.536	10	30		ACEERN
COCCOC[C@@H](O)CC1(C#N)CC1	308524728	573232711	/nfs/dbraw/zinc/23/27/11/573232711.db2.gz	IOTTWYRTQNVDIO-VIFPVBQESA-N	0	0	199.250	0.704	10	30		ACEERN
C#C[C@H](O)[P@@](=O)(CC)OC	238323189	573232719	/nfs/dbraw/zinc/23/27/19/573232719.db2.gz	PMYZGOTTXZIARO-LHLIQPBNSA-N	0	0	162.125	0.882	10	30		ACEERN
Cc1coc([C@H](N)C#N)n1	259603946	573232792	/nfs/dbraw/zinc/23/27/92/573232792.db2.gz	CZRDPUFJIQIPGI-RXMQYKEDSA-N	0	0	137.142	0.506	10	30		ACEERN
C#C[C@@H](COC)NC(=O)[C@H](C)CC	308313518	573232796	/nfs/dbraw/zinc/23/27/96/573232796.db2.gz	TUCWBORKSRDTHU-BDAKNGLRSA-N	0	0	183.251	0.797	10	30		ACEERN
C=CC[N@H+]1CCOC[C@H]1CCC(=O)[O-]	259383031	573232892	/nfs/dbraw/zinc/23/28/92/573232892.db2.gz	QGAXEVZIECSBQN-SECBINFHSA-N	0	0	199.250	0.738	10	30		ACEERN
COCC[C@H](C=O)OC	238323626	573232942	/nfs/dbraw/zinc/23/29/42/573232942.db2.gz	XTYQIMHNDHJMAH-ZCFIWIBFSA-N	0	0	132.159	0.237	10	30		ACEERN
CCOCC(=O)O[C@H](C#N)C1CC1	308314471	573232944	/nfs/dbraw/zinc/23/29/44/573232944.db2.gz	VMNQVRISPCLARO-MRVPVSSYSA-N	0	0	183.207	0.868	10	30		ACEERN
NC1=[NH+]/C(=N\[O-])c2ccccc2C1	115918198	573232958	/nfs/dbraw/zinc/23/29/58/573232958.db2.gz	OOLSCLWRUJBTKC-UHFFFAOYSA-N	0	0	175.191	0.736	10	30		ACEERN
N#CC1(c2cccnn2)COC1	259603958	573233048	/nfs/dbraw/zinc/23/30/48/573233048.db2.gz	CZZVSSBGTIEFRN-UHFFFAOYSA-N	0	0	161.164	0.268	10	30		ACEERN
C#C[C@@H](COC)NC(=O)[C@@H](C)CC	308313520	573233098	/nfs/dbraw/zinc/23/30/98/573233098.db2.gz	TUCWBORKSRDTHU-IUCAKERBSA-N	0	0	183.251	0.797	10	30		ACEERN
CCOCC(=O)O[C@@H](C#N)C1CC1	308314472	573233211	/nfs/dbraw/zinc/23/32/11/573233211.db2.gz	VMNQVRISPCLARO-QMMMGPOBSA-N	0	0	183.207	0.868	10	30		ACEERN
C#C[C@H](COC)NC(=O)[C@H](C)CC	308313521	573233328	/nfs/dbraw/zinc/23/33/28/573233328.db2.gz	TUCWBORKSRDTHU-RKDXNWHRSA-N	0	0	183.251	0.797	10	30		ACEERN
CCCCN(CC(N)=O)[C@@H](C)CC#N	42691237	573233427	/nfs/dbraw/zinc/23/34/27/573233427.db2.gz	NFLKCNOFBJQGNZ-VIFPVBQESA-N	0	0	197.282	0.876	10	30		ACEERN
C[C@@H]1CN(C(=O)C/C(N)=N/O)C[C@@H]1C	86016131	573233489	/nfs/dbraw/zinc/23/34/89/573233489.db2.gz	JOUPNCIACRJTDA-KNVOCYPGSA-N	0	0	199.254	0.237	10	30		ACEERN
CN(C)C(=O)c1ccnc(CC#N)c1	259039188	573233526	/nfs/dbraw/zinc/23/35/26/573233526.db2.gz	UOXVATBQEGZNQO-UHFFFAOYSA-N	0	0	189.218	0.849	10	30		ACEERN
C[C@H](S)C(=O)N(C)CCC#N	235545954	573234184	/nfs/dbraw/zinc/23/41/84/573234184.db2.gz	HBWDHZLHYZEESN-LURJTMIESA-N	0	0	172.253	0.677	10	30		ACEERN
C=C(C)[C@@](C)(O)C=O	86022003	573233643	/nfs/dbraw/zinc/23/36/43/573233643.db2.gz	WRCLBTDIPRYEIH-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
N#CCc1cccc(CO)c1O	257976159	573233652	/nfs/dbraw/zinc/23/36/52/573233652.db2.gz	JCEMUDKNJQFVBH-UHFFFAOYSA-N	0	0	163.176	0.951	10	30		ACEERN
C=C(C)[C@](C)(O)CC=O	86021969	573233700	/nfs/dbraw/zinc/23/37/00/573233700.db2.gz	KHUVXQWNQTVHJN-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@H](NN)[C@@H]1CCCCO1	129116768	573233792	/nfs/dbraw/zinc/23/37/92/573233792.db2.gz	FYEVWGAYFXVJLI-IUCAKERBSA-N	0	0	170.256	0.964	10	30		ACEERN
OCCC#CCCCC#CCCO	238634290	573233882	/nfs/dbraw/zinc/23/38/82/573233882.db2.gz	ZISYKQZVDJLOPR-UHFFFAOYSA-N	0	0	180.247	0.928	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)OC1COC1	308313153	573233902	/nfs/dbraw/zinc/23/39/02/573233902.db2.gz	STRPJOLIWHKOJV-VIFPVBQESA-N	0	0	183.207	0.868	10	30		ACEERN
CCC(N)=[NH+]OCc1nncn1C	308313850	573233928	/nfs/dbraw/zinc/23/39/28/573233928.db2.gz	TXODTALPQWOQHK-UHFFFAOYSA-N	0	0	183.215	0.014	10	30		ACEERN
Cn1[nH]c2c(C#N)cccc2c1=O	257970325	573233943	/nfs/dbraw/zinc/23/39/43/573233943.db2.gz	YMRQXOCBEIDMRN-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
Cc1coc([C@@H](N)C#N)n1	259603949	573233944	/nfs/dbraw/zinc/23/39/44/573233944.db2.gz	CZRDPUFJIQIPGI-YFKPBYRVSA-N	0	0	137.142	0.506	10	30		ACEERN
C=C(C)C(=O)COC	86022472	573234053	/nfs/dbraw/zinc/23/40/53/573234053.db2.gz	YEUGDYALUPRBSE-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
CC(C)CN(CC(N)=O)[C@@H](C)CC#N	42691285	573234057	/nfs/dbraw/zinc/23/40/57/573234057.db2.gz	UPRVJBMDLPEZHP-VIFPVBQESA-N	0	0	197.282	0.732	10	30		ACEERN
CC1(C)CC(=O)N(CCC=O)O1	258601386	573234066	/nfs/dbraw/zinc/23/40/66/573234066.db2.gz	UYQOBXYUPYKUCZ-UHFFFAOYSA-N	0	0	171.196	0.518	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H]1CCOC1	86019794	573234119	/nfs/dbraw/zinc/23/41/19/573234119.db2.gz	JSCFQRQKFCAVQX-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
N#C[C@]1(c2ccncc2)C[C@@H]1CO	115990345	573234773	/nfs/dbraw/zinc/23/47/73/573234773.db2.gz	PDEUJCFPKQJUQX-ZJUUUORDSA-N	0	0	174.203	0.855	10	30		ACEERN
COCC(=O)O[C@@H]1CC[C@@H](C#N)C1	308315686	573234840	/nfs/dbraw/zinc/23/48/40/573234840.db2.gz	WNIHPMXSQDMZQV-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
N#C[C@@H](N)Cc1cnc2[nH]cnc2c1	259388687	573234918	/nfs/dbraw/zinc/23/49/18/573234918.db2.gz	AHDNHXNOTRSCAW-ZETCQYMHSA-N	0	0	187.206	0.351	10	30		ACEERN
CC(C)CN(CC(N)=O)C[C@H](C)C#N	42696976	573235561	/nfs/dbraw/zinc/23/55/61/573235561.db2.gz	BPBGQODMBUMYLC-SECBINFHSA-N	0	0	197.282	0.589	10	30		ACEERN
C[C@@](O)(C=O)c1ccccc1O	258488431	573237784	/nfs/dbraw/zinc/23/77/84/573237784.db2.gz	JVMROZVBQCBHRH-SECBINFHSA-N	0	0	166.176	0.799	10	30		ACEERN
C=CCOCCNCc1nonc1C	308529045	573238625	/nfs/dbraw/zinc/23/86/25/573238625.db2.gz	JPQSGIBHQNZLTO-UHFFFAOYSA-N	0	0	197.238	0.670	10	30		ACEERN
C[C@@H](C#N)OCCCO	235552609	573237880	/nfs/dbraw/zinc/23/78/80/573237880.db2.gz	GXSHMPBFGGJRNO-LURJTMIESA-N	0	0	129.159	0.297	10	30		ACEERN
COC(=O)CC1=CC(=O)[C@H](C)O1	115965112	573237886	/nfs/dbraw/zinc/23/78/86/573237886.db2.gz	FVGBBGASHHXVID-YFKPBYRVSA-N	0	0	170.164	0.421	10	30		ACEERN
CN[C@@]1(C#N)CCCC[C@]1(C#N)NC	238314363	573238012	/nfs/dbraw/zinc/23/80/12/573238012.db2.gz	XHFYBRBGEJUARL-NXEZZACHSA-N	0	0	192.266	0.524	10	30		ACEERN
C[C@@H]1CN(C(=O)CCC=O)CCO1	308315266	573238040	/nfs/dbraw/zinc/23/80/40/573238040.db2.gz	VAJJTXVXJXYZNW-MRVPVSSYSA-N	0	0	185.223	0.213	10	30		ACEERN
N#Cc1ccc(N[C@@H]2C[C@@H]2CO)nc1	306587513	573238256	/nfs/dbraw/zinc/23/82/56/573238256.db2.gz	MLPSFWWJHKKUDC-RKDXNWHRSA-N	0	0	189.218	0.746	10	30		ACEERN
CCC[C@@H](C=O)[C@@H](O)C(C)=O	238794814	573238328	/nfs/dbraw/zinc/23/83/28/573238328.db2.gz	VLNMHKZCYMGDLI-YUMQZZPRSA-N	0	0	158.197	0.552	10	30		ACEERN
C=CC[C@H](NN)[C@H]1CCCCO1	129117203	573238494	/nfs/dbraw/zinc/23/84/94/573238494.db2.gz	FYEVWGAYFXVJLI-DTWKUNHWSA-N	0	0	170.256	0.964	10	30		ACEERN
N#C[C@H](N)Cc1cnc2[nH]cnc2c1	259388685	573238495	/nfs/dbraw/zinc/23/84/95/573238495.db2.gz	AHDNHXNOTRSCAW-SSDOTTSWSA-N	0	0	187.206	0.351	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+][C@@H](C=C)C(=O)[O-]	308528406	573238496	/nfs/dbraw/zinc/23/84/96/573238496.db2.gz	BQUALFOSOOMLFE-IUCAKERBSA-N	0	0	199.250	0.806	10	30		ACEERN
N#Cc1cnc2c(c1C#N)CNCC2	259387651	573238579	/nfs/dbraw/zinc/23/85/79/573238579.db2.gz	POTFRYHQSUBHLR-UHFFFAOYSA-N	0	0	184.202	0.471	10	30		ACEERN
N#Cc1ccc(-c2nc(N)n[nH]2)nc1	84717748	573239932	/nfs/dbraw/zinc/23/99/32/573239932.db2.gz	CHNCIDQIGRBKDR-UHFFFAOYSA-N	0	0	186.178	0.321	10	30		ACEERN
CN(C)c1cc(NCCS)ncn1	258603385	573240045	/nfs/dbraw/zinc/24/00/45/573240045.db2.gz	HUMXAKQATVAQMD-UHFFFAOYSA-N	0	0	198.295	0.884	10	30		ACEERN
N#C[C@@]1(c2ccncc2)C[C@H]1CO	115990348	573240141	/nfs/dbraw/zinc/24/01/41/573240141.db2.gz	PDEUJCFPKQJUQX-VHSXEESVSA-N	0	0	174.203	0.855	10	30		ACEERN
N#Cc1ccc(NN)c(C#N)c1	306583045	573240219	/nfs/dbraw/zinc/24/02/19/573240219.db2.gz	DUKMKBPQXYHKQI-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
CC(C)(C)C(=O)CN(CC#N)CC#N	50132496	573241093	/nfs/dbraw/zinc/24/10/93/573241093.db2.gz	UOXVMJYROCOMJN-UHFFFAOYSA-N	0	0	193.250	0.951	10	30		ACEERN
N#CCN[C@H](CCO)C1CCOCC1	308520909	573241162	/nfs/dbraw/zinc/24/11/62/573241162.db2.gz	SEKNDFHRDCODGD-SNVBAGLBSA-N	0	0	198.266	0.277	10	30		ACEERN
C=CCN(CCC)S(C)(=O)=O	132201707	573241181	/nfs/dbraw/zinc/24/11/81/573241181.db2.gz	BWFBJRCGQRCRBI-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
N#C[C@@H]1C[C@H](c2cnccn2)CCN1	259390505	573241210	/nfs/dbraw/zinc/24/12/10/573241210.db2.gz	AKISLHTYLAPGHW-BDAKNGLRSA-N	0	0	188.234	0.836	10	30		ACEERN
C=C[C@H](NC(=O)OC)[C@@H](C)O	238316158	573241215	/nfs/dbraw/zinc/24/12/15/573241215.db2.gz	BHFVANNKKLGVFH-RITPCOANSA-N	0	0	159.185	0.278	10	30		ACEERN
O=CC(F)(F)[C@H]1CCOC1	258607500	573241336	/nfs/dbraw/zinc/24/13/36/573241336.db2.gz	VOSJVMXKQQGRFQ-YFKPBYRVSA-N	0	0	150.124	0.857	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)C)[C@@H](C#N)CN1C	259390437	573241610	/nfs/dbraw/zinc/24/16/10/573241610.db2.gz	AJECMSXNVFGBQT-KXUCPTDWSA-N	0	0	181.283	0.780	10	30		ACEERN
C#CCCC(=O)N(C)C[C@H](C)CO	308321576	573241652	/nfs/dbraw/zinc/24/16/52/573241652.db2.gz	BKROIZYCGBWODF-VIFPVBQESA-N	0	0	183.251	0.487	10	30		ACEERN
C#CCC(CC#C)N[C@@H]1CCOC1=O	308522093	573241666	/nfs/dbraw/zinc/24/16/66/573241666.db2.gz	UKFCFEWKXQHKKM-SNVBAGLBSA-N	0	0	191.230	0.307	10	30		ACEERN
CC#CCCN[C@H](C)c1nnnn1C	308522273	573241708	/nfs/dbraw/zinc/24/17/08/573241708.db2.gz	PGTCMKNWGBGECW-MRVPVSSYSA-N	0	0	193.254	0.274	10	30		ACEERN
C#C[C@@H](CC)NCc1cn(C)cn1	308320257	573241751	/nfs/dbraw/zinc/24/17/51/573241751.db2.gz	ATWCRQGTVOTRAX-VIFPVBQESA-N	0	0	177.251	0.922	10	30		ACEERN
O=C(CCS)NCc1ccc[nH]1	258608081	573241762	/nfs/dbraw/zinc/24/17/62/573241762.db2.gz	AMYGIIIDINJHPL-UHFFFAOYSA-N	0	0	184.264	0.951	10	30		ACEERN
CCN1C[C@@H](C#N)CCC1=O	259047427	573241811	/nfs/dbraw/zinc/24/18/11/573241811.db2.gz	FZGFRYLXCDLSFZ-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
CC(C)[C@H](S)[C@H]([NH3+])C(=O)[O-]	116128275	573242536	/nfs/dbraw/zinc/24/25/36/573242536.db2.gz	WKYPQDXTDPCZHT-WHFBIAKZSA-N	0	0	163.242	0.353	10	30		ACEERN
N#CCN[C@@H](CCO)C1CCOCC1	308520908	573242341	/nfs/dbraw/zinc/24/23/41/573242341.db2.gz	SEKNDFHRDCODGD-JTQLQIEISA-N	0	0	198.266	0.277	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncc[nH]c1=O	308520875	573242438	/nfs/dbraw/zinc/24/24/38/573242438.db2.gz	SACQNJAXDDSXEN-ZETCQYMHSA-N	0	0	195.222	0.531	10	30		ACEERN
C=C[C@H](Cc1ccc(OC)nc1)NN	129164843	573242476	/nfs/dbraw/zinc/24/24/76/573242476.db2.gz	CMAKCVAWSWJPJP-SECBINFHSA-N	0	0	193.250	0.651	10	30		ACEERN
CCc1nn(C)cc1[C@H](O)CC=O	159429227	573242508	/nfs/dbraw/zinc/24/25/08/573242508.db2.gz	VTBOECRSCTVYFE-SECBINFHSA-N	0	0	182.223	0.605	10	30		ACEERN
Cc1onc2c1C[C@H]1[C@H]2CN[C@H]1C#N	259390563	573243937	/nfs/dbraw/zinc/24/39/37/573243937.db2.gz	AKVALZCHPMMDSQ-YIZRAAEISA-N	0	0	189.218	0.734	10	30		ACEERN
CC[C@@H](C)C(O)=C(C#N)C(=O)CO	308321445	573243913	/nfs/dbraw/zinc/24/39/13/573243913.db2.gz	YVNXVRALVHWMLL-RQJHMYQMSA-N	0	0	183.207	0.303	10	30		ACEERN
CNc1cc(NCC#N)ncn1	258607297	573245390	/nfs/dbraw/zinc/24/53/90/573245390.db2.gz	ICVYJUVJMZBXGY-UHFFFAOYSA-N	0	0	163.184	0.454	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)C)[C@H](C#N)CN1C	259390439	573245399	/nfs/dbraw/zinc/24/53/99/573245399.db2.gz	AJECMSXNVFGBQT-OPRDCNLKSA-N	0	0	181.283	0.780	10	30		ACEERN
COC(=O)C1=CC(=O)[C@H]2CCCN12	238315893	573244736	/nfs/dbraw/zinc/24/47/36/573244736.db2.gz	RYINOOQMMMUWSL-ZCFIWIBFSA-N	0	0	181.191	0.090	10	30		ACEERN
C=CC[C@@H]1N[C@@H](CC)COC1=O	238315521	573245400	/nfs/dbraw/zinc/24/54/00/573245400.db2.gz	RINPSRWZHANWKH-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
Cc1onc2c1C[C@@H]1[C@@H](C#N)NC[C@H]21	259390560	573244756	/nfs/dbraw/zinc/24/47/56/573244756.db2.gz	AKVALZCHPMMDSQ-XHNCKOQMSA-N	0	0	189.218	0.734	10	30		ACEERN
C#C[C@@H](O)/C(C)=C\COCC	238315381	573244797	/nfs/dbraw/zinc/24/47/97/573244797.db2.gz	VOTWQNATUAPZFN-JGAIRUGNSA-N	0	0	154.209	0.963	10	30		ACEERN
CC(C)c1nc(=O)n(C)cc1C#N	259046010	573244907	/nfs/dbraw/zinc/24/49/07/573244907.db2.gz	LBCYESIQBXVNPZ-UHFFFAOYSA-N	0	0	177.207	0.775	10	30		ACEERN
CC[C@@H](C#N)N(C)Cc1nc[nH]n1	308321430	573244997	/nfs/dbraw/zinc/24/49/97/573244997.db2.gz	YUVZIHGCQOJMLU-ZETCQYMHSA-N	0	0	179.227	0.539	10	30		ACEERN
CC(=O)CCCN(CC#N)CC#N	50132490	573245166	/nfs/dbraw/zinc/24/51/66/573245166.db2.gz	NFASOFIDPXIJGB-UHFFFAOYSA-N	0	0	179.223	0.705	10	30		ACEERN
CCN1C[C@H](C#N)CCC1=O	259047429	573245218	/nfs/dbraw/zinc/24/52/18/573245218.db2.gz	FZGFRYLXCDLSFZ-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
COC(=O)C1=CC(=O)[C@@H]2CCCN12	238315877	573245355	/nfs/dbraw/zinc/24/53/55/573245355.db2.gz	RYINOOQMMMUWSL-LURJTMIESA-N	0	0	181.191	0.090	10	30		ACEERN
C=CCOCC(=O)OCCOC=C	308322806	573246470	/nfs/dbraw/zinc/24/64/70/573246470.db2.gz	CPAVPWSZNNHSPJ-UHFFFAOYSA-N	0	0	186.207	0.892	10	30		ACEERN
COC(CNCC(C)(C)C#N)OC	129181297	573246483	/nfs/dbraw/zinc/24/64/83/573246483.db2.gz	BKXXHRBKJFKMSQ-UHFFFAOYSA-N	0	0	186.255	0.745	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCCC(=O)N1	308326081	573246478	/nfs/dbraw/zinc/24/64/78/573246478.db2.gz	GAJGILNSMQWLKY-ZETCQYMHSA-N	0	0	183.207	0.384	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)NCCCC#N	689938356	573246484	/nfs/dbraw/zinc/24/64/84/573246484.db2.gz	ZINKIQHRJCWYLW-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C[C@@H](Cc1ccc(OC)nc1)NN	129165042	573246117	/nfs/dbraw/zinc/24/61/17/573246117.db2.gz	CMAKCVAWSWJPJP-VIFPVBQESA-N	0	0	193.250	0.651	10	30		ACEERN
CC(C)[C@@H](S)[C@@H]([NH3+])C(=O)[O-]	116128285	573246335	/nfs/dbraw/zinc/24/63/35/573246335.db2.gz	WKYPQDXTDPCZHT-RFZPGFLSSA-N	0	0	163.242	0.353	10	30		ACEERN
Cc1cc(=O)n2c(C#N)ncc2[nH]1	527295955	573246361	/nfs/dbraw/zinc/24/63/61/573246361.db2.gz	YYHYSPPUWZAYHB-UHFFFAOYSA-N	0	0	174.163	0.203	10	30		ACEERN
O=C(CCS)NCCc1cc[nH]c1	258610129	573246381	/nfs/dbraw/zinc/24/63/81/573246381.db2.gz	AUMVUPJSYVDYKR-UHFFFAOYSA-N	0	0	198.291	0.993	10	30		ACEERN
C=C(C)C[C@@H](O)[C@H](C)O	235554660	573248120	/nfs/dbraw/zinc/24/81/20/573248120.db2.gz	BDIZQVREGVYPKB-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
CC[C@@H]([NH3+])C(=O)[N-]C#N	86075796	573247854	/nfs/dbraw/zinc/24/78/54/573247854.db2.gz	SKIXZKFWLNSBJW-SCSAIBSYSA-N	0	0	127.147	0.161	10	30		ACEERN
C[NH2+]C(C)(C)C(=O)[N-]C#N	86076126	573247895	/nfs/dbraw/zinc/24/78/95/573247895.db2.gz	OJRDTZUTPJWCGU-UHFFFAOYSA-N	0	0	141.174	0.422	10	30		ACEERN
CC[C@H](CC#N)C(=O)c1cnn(C)n1	308522398	573247976	/nfs/dbraw/zinc/24/79/76/573247976.db2.gz	UNTRTKHJVMAZJM-SSDOTTSWSA-N	0	0	192.222	0.938	10	30		ACEERN
C=CC[C@]1(C)C[C@H](CO)NC1=O	197788283	573248024	/nfs/dbraw/zinc/24/80/24/573248024.db2.gz	BFPXWVJOWUXYAO-VXNVDRBHSA-N	0	0	169.224	0.450	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NCCCC#N	689938354	573248065	/nfs/dbraw/zinc/24/80/65/573248065.db2.gz	ZINKIQHRJCWYLW-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@]([NH3+])(C(=O)[N-]C#N)C1CC1	86076102	573248143	/nfs/dbraw/zinc/24/81/43/573248143.db2.gz	KFQQBVQJRVVFKA-SSDOTTSWSA-N	0	0	153.185	0.551	10	30		ACEERN
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]C#N	86075814	573248220	/nfs/dbraw/zinc/24/82/20/573248220.db2.gz	QHWCZFFHBSCLCW-WDSKDSINSA-N	0	0	155.201	0.797	10	30		ACEERN
C[C@@]([NH3+])(C(=O)[N-]C#N)C1CC1	86076103	573248264	/nfs/dbraw/zinc/24/82/64/573248264.db2.gz	KFQQBVQJRVVFKA-ZETCQYMHSA-N	0	0	153.185	0.551	10	30		ACEERN
N#C[N-]C(=O)[C@H]([NH3+])Cc1ccccc1	86075744	573248275	/nfs/dbraw/zinc/24/82/75/573248275.db2.gz	GOOJGTSJAGIBDG-SECBINFHSA-N	0	0	189.218	0.994	10	30		ACEERN
CC[C@@H](C)C(O)=C(C#N)C(=O)OC	308322611	573248294	/nfs/dbraw/zinc/24/82/94/573248294.db2.gz	ZOMRZKXHZZEFFW-RNFRBKRXSA-N	0	0	183.207	0.914	10	30		ACEERN
N#C[N-]C(=O)[C@H]1CCC[NH2+]1	86075999	573248328	/nfs/dbraw/zinc/24/83/28/573248328.db2.gz	GBPQUNWORHPWSG-RXMQYKEDSA-N	0	0	139.158	0.176	10	30		ACEERN
O=CC/C=C\CN1CCOCC1	258248258	573248333	/nfs/dbraw/zinc/24/83/33/573248333.db2.gz	QMCPNTBXESILQB-UPHRSURJSA-N	0	0	169.224	0.464	10	30		ACEERN
CC[C@@H](CC#N)C(=O)c1cnn(C)n1	308522399	573248394	/nfs/dbraw/zinc/24/83/94/573248394.db2.gz	UNTRTKHJVMAZJM-ZETCQYMHSA-N	0	0	192.222	0.938	10	30		ACEERN
C=C[C@@H](OCOC)[C@@H]1COC(=O)N1	215102886	573248542	/nfs/dbraw/zinc/24/85/42/573248542.db2.gz	DRVXJYUNZIBDBQ-NKWVEPMBSA-N	0	0	187.195	0.270	10	30		ACEERN
N#C[N-]C(=O)[C@H]1CCCC[NH2+]1	86075949	573248554	/nfs/dbraw/zinc/24/85/54/573248554.db2.gz	VVYWMLOOWCWUOQ-ZCFIWIBFSA-N	0	0	153.185	0.566	10	30		ACEERN
O=c1cc(O)cc2n1CCCC2	105299592	573248607	/nfs/dbraw/zinc/24/86/07/573248607.db2.gz	JVSCNAJGFPJSPB-UHFFFAOYSA-N	0	0	165.192	0.856	10	30		ACEERN
CCOC1=C(C(C)=O)COC1=O	238316530	573248634	/nfs/dbraw/zinc/24/86/34/573248634.db2.gz	LRHPSZCHRUEHTC-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
CO[C@H]1C[C@@H]1C(=O)NCCCC#N	689938360	573248679	/nfs/dbraw/zinc/24/86/79/573248679.db2.gz	ZINKIQHRJCWYLW-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C[NH2+][C@H](C)C(=O)[N-]C#N	86076016	573248795	/nfs/dbraw/zinc/24/87/95/573248795.db2.gz	BURSIBYSCJQBQP-SCSAIBSYSA-N	0	0	127.147	0.032	10	30		ACEERN
CC[C@@H](C)[C@H]([NH3+])C(=O)[N-]C#N	86075937	573248815	/nfs/dbraw/zinc/24/88/15/573248815.db2.gz	QHWCZFFHBSCLCW-RITPCOANSA-N	0	0	155.201	0.797	10	30		ACEERN
C#CC(=O)N1CCC[C@H]1C(=O)OCC	42715264	573249172	/nfs/dbraw/zinc/24/91/72/573249172.db2.gz	FOAWYSYIKQYOSZ-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
CC[C@H](C)[C@@H]([NH3+])C(=O)[N-]C#N	86075940	573248850	/nfs/dbraw/zinc/24/88/50/573248850.db2.gz	QHWCZFFHBSCLCW-NTSWFWBYSA-N	0	0	155.201	0.797	10	30		ACEERN
N#Cc1nccnc1N[C@@H]1C[C@@H]1CO	306597506	573248914	/nfs/dbraw/zinc/24/89/14/573248914.db2.gz	WMTOLIDVPVSUNH-RNFRBKRXSA-N	0	0	190.206	0.141	10	30		ACEERN
CC[C@@H](C)C(O)=C(C#N)C(=O)OC	308322612	573248998	/nfs/dbraw/zinc/24/89/98/573248998.db2.gz	ZOMRZKXHZZEFFW-RQJHMYQMSA-N	0	0	183.207	0.914	10	30		ACEERN
CC(C)[C@@H]([NH3+])C(=O)[N-]C#N	86075675	573248970	/nfs/dbraw/zinc/24/89/70/573248970.db2.gz	RZIPELHDXTYZJW-RXMQYKEDSA-N	0	0	141.174	0.407	10	30		ACEERN
C#C[C@@H](COC)NCc1nccn1C	308522329	573248985	/nfs/dbraw/zinc/24/89/85/573248985.db2.gz	PJGLHZFZUMQHPC-VIFPVBQESA-N	0	0	193.250	0.158	10	30		ACEERN
CCCC[C@@H]([NH3+])C(=O)[N-]C#N	86075733	573249158	/nfs/dbraw/zinc/24/91/58/573249158.db2.gz	YQZPOOCUZHWDCM-ZCFIWIBFSA-N	0	0	155.201	0.941	10	30		ACEERN
C=C[C@H](OCOC)[C@@H]1COC(=O)N1	215102838	573249135	/nfs/dbraw/zinc/24/91/35/573249135.db2.gz	DRVXJYUNZIBDBQ-BQBZGAKWSA-N	0	0	187.195	0.270	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1C[C@@H]1OC	689938353	573249992	/nfs/dbraw/zinc/24/99/92/573249992.db2.gz	ZINHTBZBHNGQMT-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
Cn1cc(C#N)c(C2CCC2)nc1=O	259048098	573249808	/nfs/dbraw/zinc/24/98/08/573249808.db2.gz	LICUPMRJYFELHV-UHFFFAOYSA-N	0	0	189.218	0.919	10	30		ACEERN
CC[N@@H+]1CCCC[C@H]1C#CC(=O)[O-]	258248328	573249849	/nfs/dbraw/zinc/24/98/49/573249849.db2.gz	QNEVAOFACINGOT-VIFPVBQESA-N	0	0	181.235	0.949	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)C(C#N)C#N	123905004	573249870	/nfs/dbraw/zinc/24/98/70/573249870.db2.gz	ZCVABJBIFYVFFR-IMTBSYHQSA-N	0	0	178.191	0.644	10	30		ACEERN
CCC[C@](C)([NH3+])C(=O)[N-]C#N	86076104	573250017	/nfs/dbraw/zinc/25/00/17/573250017.db2.gz	TYOQIMVBRVDOKZ-ZETCQYMHSA-N	0	0	155.201	0.941	10	30		ACEERN
N#Cc1ccccc1/C(N)=N/O	116135638	573250063	/nfs/dbraw/zinc/25/00/63/573250063.db2.gz	IBIJBMNPQLWJFS-UHFFFAOYSA-N	0	0	161.164	0.653	10	30		ACEERN
CN(C)[C@@H](C=O)c1cccnc1	259391767	573250088	/nfs/dbraw/zinc/25/00/88/573250088.db2.gz	HATZDNYICFBIEF-VIFPVBQESA-N	0	0	164.208	0.883	10	30		ACEERN
CN=C=C(C(N)=O)c1ccccc1	238316818	573250098	/nfs/dbraw/zinc/25/00/98/573250098.db2.gz	ANSZVNDBNNTHCX-UHFFFAOYSA-N	0	0	174.203	0.855	10	30		ACEERN
OCC#CC[C@@H]1CCOC1	258248379	573251047	/nfs/dbraw/zinc/25/10/47/573251047.db2.gz	QNTJGTNPRIXSKD-MRVPVSSYSA-N	0	0	140.182	0.409	10	30		ACEERN
CC(C)([NH3+])C(=O)[N-]C#N	86075743	573251112	/nfs/dbraw/zinc/25/11/12/573251112.db2.gz	ZRMJENNDKNYCSX-UHFFFAOYSA-N	0	0	127.147	0.161	10	30		ACEERN
CCC[C@@H]([NH3+])C(=O)[N-]C#N	86076098	573251126	/nfs/dbraw/zinc/25/11/26/573251126.db2.gz	JNTZNNPVADHJLG-RXMQYKEDSA-N	0	0	141.174	0.551	10	30		ACEERN
C#CC[C@H](O)C(C)(C)OC	86072332	573251165	/nfs/dbraw/zinc/25/11/65/573251165.db2.gz	GRHLCCUNNSMQCE-ZETCQYMHSA-N	0	0	142.198	0.796	10	30		ACEERN
CC(C)[C@H]([NH3+])C(=O)[N-]C#N	86075866	573251197	/nfs/dbraw/zinc/25/11/97/573251197.db2.gz	RZIPELHDXTYZJW-YFKPBYRVSA-N	0	0	141.174	0.407	10	30		ACEERN
CN1C(=O)CC[C@]12C[C@@H]2C=O	238318030	573251327	/nfs/dbraw/zinc/25/13/27/573251327.db2.gz	AZNLVWSTWALHPK-HTRCEHHLSA-N	0	0	153.181	0.196	10	30		ACEERN
C=C(C[C@H]1CC[NH2+]C1)C(=O)[O-]	258250946	573252267	/nfs/dbraw/zinc/25/22/67/573252267.db2.gz	QREHTAKIGADUOZ-SSDOTTSWSA-N	0	0	155.197	0.627	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C)[C@@H](C)O	308327853	573252318	/nfs/dbraw/zinc/25/23/18/573252318.db2.gz	HYLKRPDPXXXHMZ-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
OCC#C[C@@H]1CCCOC1	258250909	573252321	/nfs/dbraw/zinc/25/23/21/573252321.db2.gz	QQHYJYIMCUVLNT-MRVPVSSYSA-N	0	0	140.182	0.409	10	30		ACEERN
C=CC[C@H](C)[C@H](Cn1cncn1)NN	715739194	573252323	/nfs/dbraw/zinc/25/23/23/573252323.db2.gz	LMLDOXPXBNRIGJ-IUCAKERBSA-N	0	0	195.270	0.322	10	30		ACEERN
CCn1c(C#N)cnc1N(C)C	259393596	573252364	/nfs/dbraw/zinc/25/23/64/573252364.db2.gz	QCHMSANRKGWFGT-UHFFFAOYSA-N	0	0	164.212	0.841	10	30		ACEERN
CC(CO)(CO)N[C@H]1CCC[C@@H]1C#N	129194519	573252369	/nfs/dbraw/zinc/25/23/69/573252369.db2.gz	JCTNEVSGTNTVRE-BDAKNGLRSA-N	0	0	198.266	0.012	10	30		ACEERN
CCCn1nnnc1CNCCC#N	308530533	573252478	/nfs/dbraw/zinc/25/24/78/573252478.db2.gz	ROUUZLQSXAALEO-UHFFFAOYSA-N	0	0	194.242	0.086	10	30		ACEERN
C=CCOCC(=O)N[C@H](C)[C@H](C)O	308327854	573252516	/nfs/dbraw/zinc/25/25/16/573252516.db2.gz	HYLKRPDPXXXHMZ-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
COC(=O)N[C@@H]1C[C@H]1CC#N	238318398	573252535	/nfs/dbraw/zinc/25/25/35/573252535.db2.gz	SVCOWMVMNIGUQP-PHDIDXHHSA-N	0	0	154.169	0.645	10	30		ACEERN
OCC#C[C@H]1CCCOC1	258250910	573252543	/nfs/dbraw/zinc/25/25/43/573252543.db2.gz	QQHYJYIMCUVLNT-QMMMGPOBSA-N	0	0	140.182	0.409	10	30		ACEERN
Cc1n[nH]cc1[C@@H](O)CC#N	259604493	573252550	/nfs/dbraw/zinc/25/25/50/573252550.db2.gz	DFKJCUDKXBTWIU-ZETCQYMHSA-N	0	0	151.169	0.665	10	30		ACEERN
C=CCO[C@H](C)CN1CCCNC1=O	308529609	573252794	/nfs/dbraw/zinc/25/27/94/573252794.db2.gz	JUJPEJSPGGNVQS-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=C(Cl)[C@H](O)C[NH+](C)C	238318062	573252800	/nfs/dbraw/zinc/25/28/00/573252800.db2.gz	KQUSERXMGBJWLY-ZCFIWIBFSA-N	0	0	149.621	0.661	10	30		ACEERN
Cc1n[nH]cc1[C@H](O)CC#N	259604486	573252811	/nfs/dbraw/zinc/25/28/11/573252811.db2.gz	DFKJCUDKXBTWIU-SSDOTTSWSA-N	0	0	151.169	0.665	10	30		ACEERN
C=CC[C@H](C)[C@H](Cn1ccnc1)NN	715740774	573252870	/nfs/dbraw/zinc/25/28/70/573252870.db2.gz	RCRPOSXHOBPTQO-UWVGGRQHSA-N	0	0	194.282	0.927	10	30		ACEERN
C[C@H](O)CCCN(CC#N)CC#N	308328288	573253701	/nfs/dbraw/zinc/25/37/01/573253701.db2.gz	IKJYVKQDMPRYTI-VIFPVBQESA-N	0	0	181.239	0.497	10	30		ACEERN
N#Cc1nccnc1N[C@H]1C[C@H]1CO	306597504	573253044	/nfs/dbraw/zinc/25/30/44/573253044.db2.gz	WMTOLIDVPVSUNH-BQBZGAKWSA-N	0	0	190.206	0.141	10	30		ACEERN
C[NH+](C)C[C@@H](O)C#Cc1ccccc1	238317988	573253103	/nfs/dbraw/zinc/25/31/03/573253103.db2.gz	FCWLTXUWZSIGMP-LBPRGKRZSA-N	0	0	189.258	0.961	10	30		ACEERN
CCN(C(=O)CC#N)[C@H](C)COC	42780423	573253108	/nfs/dbraw/zinc/25/31/08/573253108.db2.gz	MHYQGLBPKSPSBP-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CN1C(=O)CC[C@@]12C[C@H]2C=O	238317910	573253165	/nfs/dbraw/zinc/25/31/65/573253165.db2.gz	AZNLVWSTWALHPK-XPUUQOCRSA-N	0	0	153.181	0.196	10	30		ACEERN
COCCCNN=Cc1cc[nH]n1	308327740	573253197	/nfs/dbraw/zinc/25/31/97/573253197.db2.gz	GNSZNOTYVDNVPW-UHFFFAOYSA-N	0	0	182.227	0.370	10	30		ACEERN
CON=CC(=O)N(C)c1cn[nH]c1	308328197	573253232	/nfs/dbraw/zinc/25/32/32/573253232.db2.gz	GZGUPGQOYCLFGV-UHFFFAOYSA-N	0	0	182.183	0.005	10	30		ACEERN
CC(CO)(CO)N[C@@H]1CCC[C@H]1C#N	129194754	573253264	/nfs/dbraw/zinc/25/32/64/573253264.db2.gz	JCTNEVSGTNTVRE-DTWKUNHWSA-N	0	0	198.266	0.012	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C(=O)O[C@@H](C)C#N	308328963	573253272	/nfs/dbraw/zinc/25/32/72/573253272.db2.gz	HOXIQUWAVYQQQK-BIIVOSGPSA-N	0	0	183.207	0.867	10	30		ACEERN
O=CC[C@@H]1CCCC1=O	116192610	573253630	/nfs/dbraw/zinc/25/36/30/573253630.db2.gz	IZKFOBJJTXXUCQ-LURJTMIESA-N	0	0	126.155	0.945	10	30		ACEERN
CN1C(=O)CC[C@]12C[C@H]2C=O	238318081	573253445	/nfs/dbraw/zinc/25/34/45/573253445.db2.gz	AZNLVWSTWALHPK-POYBYMJQSA-N	0	0	153.181	0.196	10	30		ACEERN
CCO[C@@H]1C[C@H]1C(=O)O[C@H](C)C#N	308328964	573253593	/nfs/dbraw/zinc/25/35/93/573253593.db2.gz	HOXIQUWAVYQQQK-BWZBUEFSSA-N	0	0	183.207	0.867	10	30		ACEERN
CN1C(=O)CC[C@@]12C[C@@H]2C=O	238317855	573254020	/nfs/dbraw/zinc/25/40/20/573254020.db2.gz	AZNLVWSTWALHPK-SVRRBLITSA-N	0	0	153.181	0.196	10	30		ACEERN
N#CC[C@@H]1CCOC[C@@H]1O	258611196	573254058	/nfs/dbraw/zinc/25/40/58/573254058.db2.gz	VUQAHBCWJAEEAE-RQJHMYQMSA-N	0	0	141.170	0.297	10	30		ACEERN
CC(C)CCNC(=O)CNCCC#N	308530593	573254092	/nfs/dbraw/zinc/25/40/92/573254092.db2.gz	RQZOMGBXVODQFO-UHFFFAOYSA-N	0	0	197.282	0.652	10	30		ACEERN
COC(=O)N[C@@H]1C[C@@H]1CC#N	238318141	573254176	/nfs/dbraw/zinc/25/41/76/573254176.db2.gz	SVCOWMVMNIGUQP-NTSWFWBYSA-N	0	0	154.169	0.645	10	30		ACEERN
O=CC#CCN1CCCCC1	258250898	573254180	/nfs/dbraw/zinc/25/41/80/573254180.db2.gz	QPXQNWDYLWEGAW-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C=CC[C@H](C)[C@@H](Cn1ccnc1)NN	715740785	573254225	/nfs/dbraw/zinc/25/42/25/573254225.db2.gz	RCRPOSXHOBPTQO-VHSXEESVSA-N	0	0	194.282	0.927	10	30		ACEERN
CCc1nc(CC=O)no1	257979860	573254257	/nfs/dbraw/zinc/25/42/57/573254257.db2.gz	KVBJNCGCGDLMTO-UHFFFAOYSA-N	0	0	140.142	0.373	10	30		ACEERN
C=CCOCCCC(=O)N(C)OC	308328169	573254298	/nfs/dbraw/zinc/25/42/98/573254298.db2.gz	GXYPWHWAXGRRCS-UHFFFAOYSA-N	0	0	187.239	0.989	10	30		ACEERN
N#Cc1cnc2c(N)cnn2c1	258488253	573254402	/nfs/dbraw/zinc/25/44/02/573254402.db2.gz	JRYRNDNHXQFSBR-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
CC/C=C\CC[C@H](O)[C@@H]1O[C@H]1C(N)=O	308328880	573254431	/nfs/dbraw/zinc/25/44/31/573254431.db2.gz	AIBJRHGOXOKHNB-ANLAMEBASA-N	0	0	199.250	0.346	10	30		ACEERN
N#CC[C@@H]1CCOC[C@H]1O	258611192	573254465	/nfs/dbraw/zinc/25/44/65/573254465.db2.gz	VUQAHBCWJAEEAE-RNFRBKRXSA-N	0	0	141.170	0.297	10	30		ACEERN
COC(=O)Cc1cc(=O)cc(C#N)[nH]1	306594509	573254473	/nfs/dbraw/zinc/25/44/73/573254473.db2.gz	XLIHZHDGYJAMGV-UHFFFAOYSA-N	0	0	192.174	0.374	10	30		ACEERN
CC(CO)(CO)N[C@H]1CCC[C@H]1C#N	129194967	573254477	/nfs/dbraw/zinc/25/44/77/573254477.db2.gz	JCTNEVSGTNTVRE-IUCAKERBSA-N	0	0	198.266	0.012	10	30		ACEERN
CCO[C@@H]1C[C@H]1C(=O)O[C@@H](C)C#N	308328966	573254489	/nfs/dbraw/zinc/25/44/89/573254489.db2.gz	HOXIQUWAVYQQQK-XLPZGREQSA-N	0	0	183.207	0.867	10	30		ACEERN
CCN(CC1CC1)C(=O)C=NOC	308328032	573254578	/nfs/dbraw/zinc/25/45/78/573254578.db2.gz	GVYSHKQPDXYDHN-UHFFFAOYSA-N	0	0	184.239	0.877	10	30		ACEERN
C=CC[C@@H](C)[C@@H](Cn1cncn1)NN	715739198	573254618	/nfs/dbraw/zinc/25/46/18/573254618.db2.gz	LMLDOXPXBNRIGJ-RKDXNWHRSA-N	0	0	195.270	0.322	10	30		ACEERN
N#Cc1ccc(N)c(=S)[nH]1	306593621	573254669	/nfs/dbraw/zinc/25/46/69/573254669.db2.gz	DREIGMWEUPONDB-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
CCN(C(=O)CC#N)[C@@H](C)COC	42780421	573254735	/nfs/dbraw/zinc/25/47/35/573254735.db2.gz	MHYQGLBPKSPSBP-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C#CCCC(=O)N[C@H](C)C(C)(C)O	308328122	573254740	/nfs/dbraw/zinc/25/47/40/573254740.db2.gz	IHBTXQWQRGKYMZ-MRVPVSSYSA-N	0	0	183.251	0.675	10	30		ACEERN
C=CCN(C(=O)[C@@H]1CCO1)C1CC1	308328536	573254784	/nfs/dbraw/zinc/25/47/84/573254784.db2.gz	ITKAANLDOHYUJC-VIFPVBQESA-N	0	0	181.235	0.952	10	30		ACEERN
C=C[C@@]1(C)C[C@@H](NC(=O)OC)C(=O)O1	238318474	573254812	/nfs/dbraw/zinc/25/48/12/573254812.db2.gz	FYAWCOHXBRNHAD-MUWHJKNJSA-N	0	0	199.206	0.603	10	30		ACEERN
CCCCN(C)C(=O)C#N	258610554	573254818	/nfs/dbraw/zinc/25/48/18/573254818.db2.gz	BFLVOJJAAZZRMZ-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
C[C@]1(F)CCN(C(=O)CCC=O)C1	308328557	573254858	/nfs/dbraw/zinc/25/48/58/573254858.db2.gz	IUXZBYSASDBHEN-VIFPVBQESA-N	0	0	187.214	0.926	10	30		ACEERN
CCOC[C@H](O)C[C@]1(C#N)CCOC1	308529639	573255342	/nfs/dbraw/zinc/25/53/42/573255342.db2.gz	JURGXXHGGFDIGM-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
C#CCOCCC(=O)N[C@@H](C)CF	308327931	573254926	/nfs/dbraw/zinc/25/49/26/573254926.db2.gz	IDNIKAAQTNHVPE-QMMMGPOBSA-N	0	0	187.214	0.501	10	30		ACEERN
COC(=O)CC#CC#C/C=C/CO	238318079	573254940	/nfs/dbraw/zinc/25/49/40/573254940.db2.gz	STYNYRFMDCKVBQ-FNORWQNLSA-N	0	0	178.187	0.105	10	30		ACEERN
CCOC[C@H](O)C[C@@]1(C#N)CCOC1	308529633	573254969	/nfs/dbraw/zinc/25/49/69/573254969.db2.gz	JURGXXHGGFDIGM-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
C#CCN(CC#N)CC(=O)OCC	308328425	573254982	/nfs/dbraw/zinc/25/49/82/573254982.db2.gz	HFCOTQASWCFVOE-UHFFFAOYSA-N	0	0	180.207	0.008	10	30		ACEERN
CCOC[C@@H](O)C[C@]1(C#N)CCOC1	308529635	573254998	/nfs/dbraw/zinc/25/49/98/573254998.db2.gz	JURGXXHGGFDIGM-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
N#Cc1cc(N)ccc1NN	306592618	573255029	/nfs/dbraw/zinc/25/50/29/573255029.db2.gz	ZWVJVEYOWOIPBR-UHFFFAOYSA-N	0	0	148.169	0.426	10	30		ACEERN
C[NH2+][C@@H](C)CC1=CC(=O)C([O-])=CC1=O	238318441	573255031	/nfs/dbraw/zinc/25/50/31/573255031.db2.gz	GBDFGERSTBUIQW-LURJTMIESA-N	0	0	195.218	0.505	10	30		ACEERN
CC/C=C/CC[C@H](O)[C@@H]1O[C@H]1C(N)=O	308328882	573255334	/nfs/dbraw/zinc/25/53/34/573255334.db2.gz	AIBJRHGOXOKHNB-LVMSPVEESA-N	0	0	199.250	0.346	10	30		ACEERN
CC/C=C\CC[C@H](O)[C@@H]1O[C@@H]1C(N)=O	308328881	573255134	/nfs/dbraw/zinc/25/51/34/573255134.db2.gz	AIBJRHGOXOKHNB-HLGYYGQXSA-N	0	0	199.250	0.346	10	30		ACEERN
CC=C1OC(=O)C(O)=C1C(=O)OCC	259055119	573255151	/nfs/dbraw/zinc/25/51/51/573255151.db2.gz	MBTYJQKKARZHBJ-UHFFFAOYSA-N	0	0	198.174	0.340	10	30		ACEERN
C=C[C@]1(C)C[C@@H](NC(=O)OC)C(=O)O1	238318252	573255161	/nfs/dbraw/zinc/25/51/61/573255161.db2.gz	FYAWCOHXBRNHAD-HZGVNTEJSA-N	0	0	199.206	0.603	10	30		ACEERN
C#CCN(C)C(=O)CCCCOC	308329000	573255164	/nfs/dbraw/zinc/25/51/64/573255164.db2.gz	HPXIPMBQUHXAAS-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
CCC1(C(=O)NCCC(N)=NO)CC1	308530230	573255204	/nfs/dbraw/zinc/25/52/04/573255204.db2.gz	KPGZUBDWSCZWGW-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
C[C@@H](O)CCCN(CC#N)CC#N	308328287	573255224	/nfs/dbraw/zinc/25/52/24/573255224.db2.gz	IKJYVKQDMPRYTI-SECBINFHSA-N	0	0	181.239	0.497	10	30		ACEERN
C=CC[C@@H](C)[C@H](Cn1ccnc1)NN	715740933	573256186	/nfs/dbraw/zinc/25/61/86/573256186.db2.gz	RCRPOSXHOBPTQO-ZJUUUORDSA-N	0	0	194.282	0.927	10	30		ACEERN
N#Cc1cccc(CO)c1NN	306594589	573255844	/nfs/dbraw/zinc/25/58/44/573255844.db2.gz	JNPFYMWZXXQCDI-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
C[C@@]1(F)CCN(C(=O)CCC=O)C1	308328556	573255849	/nfs/dbraw/zinc/25/58/49/573255849.db2.gz	IUXZBYSASDBHEN-SECBINFHSA-N	0	0	187.214	0.926	10	30		ACEERN
C=CCN1C(=O)OCC[C@@H]1CO	259395093	573255870	/nfs/dbraw/zinc/25/58/70/573255870.db2.gz	RBRDYWPQRMQGOW-SSDOTTSWSA-N	0	0	171.196	0.376	10	30		ACEERN
N#CC[C@@H]1C(=O)CCCS1(=O)=O	259395545	573255894	/nfs/dbraw/zinc/25/58/94/573255894.db2.gz	AUYKEFFLLPCKOT-SSDOTTSWSA-N	0	0	187.220	0.046	10	30		ACEERN
N#Cc1ccc(N2CCCN2)cn1	306880016	573255912	/nfs/dbraw/zinc/25/59/12/573255912.db2.gz	FMAOYXRJVTUYKG-UHFFFAOYSA-N	0	0	174.207	0.668	10	30		ACEERN
C=C(C[C@@H]1CC[NH2+]C1)C(=O)[O-]	258250949	573255946	/nfs/dbraw/zinc/25/59/46/573255946.db2.gz	QREHTAKIGADUOZ-ZETCQYMHSA-N	0	0	155.197	0.627	10	30		ACEERN
C=CC[C@@H](C)[C@@H](Cn1ccnc1)NN	715740766	573255951	/nfs/dbraw/zinc/25/59/51/573255951.db2.gz	RCRPOSXHOBPTQO-NXEZZACHSA-N	0	0	194.282	0.927	10	30		ACEERN
C=CCOCC(=O)N[C@H](C)[C@@H](C)O	308327852	573256178	/nfs/dbraw/zinc/25/61/78/573256178.db2.gz	HYLKRPDPXXXHMZ-HTQZYQBOSA-N	0	0	187.239	0.075	10	30		ACEERN
CC(CO)(CO)N[C@@H]1CCC[C@@H]1C#N	129194285	573255978	/nfs/dbraw/zinc/25/59/78/573255978.db2.gz	JCTNEVSGTNTVRE-RKDXNWHRSA-N	0	0	198.266	0.012	10	30		ACEERN
CN(C(=O)C#N)C1CCCC1	258613219	573256391	/nfs/dbraw/zinc/25/63/91/573256391.db2.gz	BBZGTCCMQOMGKH-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
CN(CCS)c1nc(N)cc(N)n1	238319185	573256461	/nfs/dbraw/zinc/25/64/61/573256461.db2.gz	CMHGGPOWKMJNAX-UHFFFAOYSA-N	0	0	199.283	0.007	10	30		ACEERN
CN(C(=O)CC#N)c1ccc[nH]1	258611554	573256513	/nfs/dbraw/zinc/25/65/13/573256513.db2.gz	AXVZGWNSFUYWRT-UHFFFAOYSA-N	0	0	163.180	0.891	10	30		ACEERN
C=CCN(C(=O)[C@H]1CCO1)C1CC1	308328535	573256564	/nfs/dbraw/zinc/25/65/64/573256564.db2.gz	ITKAANLDOHYUJC-SECBINFHSA-N	0	0	181.235	0.952	10	30		ACEERN
N#C[C@H]1CC(=O)N2CCSC[C@@H]12	259398909	573256583	/nfs/dbraw/zinc/25/65/83/573256583.db2.gz	BIJYOOYJBPHEGN-RQJHMYQMSA-N	0	0	182.248	0.474	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C)[C@H](C)O	308327855	573256635	/nfs/dbraw/zinc/25/66/35/573256635.db2.gz	HYLKRPDPXXXHMZ-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)C(C)(C)O	308328123	573256668	/nfs/dbraw/zinc/25/66/68/573256668.db2.gz	IHBTXQWQRGKYMZ-QMMMGPOBSA-N	0	0	183.251	0.675	10	30		ACEERN
CC(=O)C1(C#N)COC1	259054339	573257675	/nfs/dbraw/zinc/25/76/75/573257675.db2.gz	FHAZNBYTLACSIQ-UHFFFAOYSA-N	0	0	125.127	0.116	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CC[N@@H+](CC)C1	258264510	573257436	/nfs/dbraw/zinc/25/74/36/573257436.db2.gz	RKYZSSMRLTZKLW-QMMMGPOBSA-N	0	0	169.224	0.969	10	30		ACEERN
C=CCO[C@H](C)C(=O)N(C)CC#N	308329314	573257524	/nfs/dbraw/zinc/25/75/24/573257524.db2.gz	JJRZVJJWEKJTNE-MRVPVSSYSA-N	0	0	182.223	0.559	10	30		ACEERN
C#CCNC(=O)N(CC)C[C@@H](C)O	308329561	573257539	/nfs/dbraw/zinc/25/75/39/573257539.db2.gz	IBRQTIOAFNHEDW-MRVPVSSYSA-N	0	0	184.239	0.032	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@H](C)OC	308329596	573257597	/nfs/dbraw/zinc/25/75/97/573257597.db2.gz	IDWHIBKTEPJULL-BQBZGAKWSA-N	0	0	187.195	0.103	10	30		ACEERN
COC(OC)[C@@H](F)C=O	257984966	573267430	/nfs/dbraw/zinc/26/74/30/573267430.db2.gz	KBRJSRCNLWROCF-BYPYZUCNSA-N	0	0	136.122	0.142	10	30		ACEERN
CC(=O)O[C@H](C)[C@H](O)[C@H](C)C=O	222950659	573258673	/nfs/dbraw/zinc/25/86/73/573258673.db2.gz	ZOWVRJVRABLRGT-ATRFCDNQSA-N	0	0	174.196	0.134	10	30		ACEERN
CON=CC(=O)N(C)[C@H]1CC1(C)C	308329124	573259422	/nfs/dbraw/zinc/25/94/22/573259422.db2.gz	HRXKNBUVKWDWLX-ZETCQYMHSA-N	0	0	184.239	0.876	10	30		ACEERN
CC#CCON=Cc1ccncn1	308329679	573259540	/nfs/dbraw/zinc/25/95/40/573259540.db2.gz	JRYDPDIJIVHGID-UHFFFAOYSA-N	0	0	175.191	0.850	10	30		ACEERN
N#CC[C@@H](CO)CCC1OCCO1	142351366	573259542	/nfs/dbraw/zinc/25/95/42/573259542.db2.gz	JBOIFUBNKAMMCW-QMMMGPOBSA-N	0	0	185.223	0.662	10	30		ACEERN
C=C(C)[C@@H](C(=O)OC)[C@H](C)O	238326601	573259580	/nfs/dbraw/zinc/25/95/80/573259580.db2.gz	VZNWANXCVXLSNL-NKWVEPMBSA-N	0	0	158.197	0.733	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@@H](C)OC	308329599	573259556	/nfs/dbraw/zinc/25/95/56/573259556.db2.gz	IDWHIBKTEPJULL-RQJHMYQMSA-N	0	0	187.195	0.103	10	30		ACEERN
C[C@H](S)C(=O)NCc1ccncn1	235558404	573259577	/nfs/dbraw/zinc/25/95/77/573259577.db2.gz	KILSJEPQTIFFGL-LURJTMIESA-N	0	0	197.263	0.411	10	30		ACEERN
C=C(C)[C@@H](C(=O)OC)[C@@H](C)O	238326231	573259594	/nfs/dbraw/zinc/25/95/94/573259594.db2.gz	VZNWANXCVXLSNL-RNFRBKRXSA-N	0	0	158.197	0.733	10	30		ACEERN
CC[C@@H](C#N)OC(=O)c1cc[nH]n1	308329059	573259597	/nfs/dbraw/zinc/25/95/97/573259597.db2.gz	HQWGUVRXAYGZJN-LURJTMIESA-N	0	0	179.179	0.869	10	30		ACEERN
COC(=O)CC(C)(C)C#CC=O	238320984	573259676	/nfs/dbraw/zinc/25/96/76/573259676.db2.gz	FHKFLQVRFUBHMV-UHFFFAOYSA-N	0	0	168.192	0.778	10	30		ACEERN
C=C1CO[C@@H]2[C@H]1CC[C@@](C)(O)[C@H]2O	142350456	573259700	/nfs/dbraw/zinc/25/97/00/573259700.db2.gz	BXOVWLGRVMXWTL-QCLAVDOMSA-N	0	0	184.235	0.463	10	30		ACEERN
Cc1c(CO)cnc(C=NO)c1O	393578894	573259702	/nfs/dbraw/zinc/25/97/02/573259702.db2.gz	CSNGEDIIWKTTAI-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
COC(=O)[C@]1(C=O)C[C@@H]1[C@@H]1C[C@H]1C=O	308332266	573260216	/nfs/dbraw/zinc/26/02/16/573260216.db2.gz	DYHMYBGGSKZUER-WHQQTDPMSA-N	0	0	196.202	0.200	10	30		ACEERN
N#C[C@@H]1CC(=O)N2CCSC[C@H]12	259398906	573260077	/nfs/dbraw/zinc/26/00/77/573260077.db2.gz	BIJYOOYJBPHEGN-NKWVEPMBSA-N	0	0	182.248	0.474	10	30		ACEERN
COC(=O)C(=O)C1=C(C)C1	142301534	573260161	/nfs/dbraw/zinc/26/01/61/573260161.db2.gz	DRRWEJKABZFMIZ-YFKPBYRVSA-N	0	0	140.138	0.305	10	30		ACEERN
CC(C)=NNCCN1CCOCC1	308332569	573260263	/nfs/dbraw/zinc/26/02/63/573260263.db2.gz	LOKGUDPTGHNZDJ-UHFFFAOYSA-N	0	0	185.271	0.304	10	30		ACEERN
CCn1nccc1[C@H](O)CC=O	159435885	573260312	/nfs/dbraw/zinc/26/03/12/573260312.db2.gz	RYVHBMSBVZWTAU-MRVPVSSYSA-N	0	0	168.196	0.525	10	30		ACEERN
N#C[C@H]1CC(=O)N2CCSC[C@H]12	259398907	573260322	/nfs/dbraw/zinc/26/03/22/573260322.db2.gz	BIJYOOYJBPHEGN-RNFRBKRXSA-N	0	0	182.248	0.474	10	30		ACEERN
CC1=CO[C@H](C)C1=O	116269113	573260337	/nfs/dbraw/zinc/26/03/37/573260337.db2.gz	PZIGSXDUIYRWCE-RXMQYKEDSA-N	0	0	112.128	0.878	10	30		ACEERN
CCN(CCC#N)C(=O)CCCO	86085821	573260355	/nfs/dbraw/zinc/26/03/55/573260355.db2.gz	QWFUNINDUDKFDF-UHFFFAOYSA-N	0	0	184.239	0.521	10	30		ACEERN
C/C=C/[C@@H](O)C#COC	238337862	573260463	/nfs/dbraw/zinc/26/04/63/573260463.db2.gz	LWQXXYRJRFTXDP-KGGZQZJCSA-N	0	0	126.155	0.531	10	30		ACEERN
C=C[C@H](C)CN(C)C(=O)C=NOC	308332113	573260468	/nfs/dbraw/zinc/26/04/68/573260468.db2.gz	JGTIYZKMXITGDK-QMMMGPOBSA-N	0	0	184.239	0.899	10	30		ACEERN
CS(=O)(=O)OCC#CC1CC1	116313849	573260504	/nfs/dbraw/zinc/26/05/04/573260504.db2.gz	LXBUSGGHGKNODC-UHFFFAOYSA-N	0	0	174.221	0.376	10	30		ACEERN
CO[C@H]1C[C@H]1C(=O)NCCCCC#N	689940230	573260518	/nfs/dbraw/zinc/26/05/18/573260518.db2.gz	GRQMFMALGAPJAX-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=CCOC(CC(N)=O)OCC=C	238637929	573260519	/nfs/dbraw/zinc/26/05/19/573260519.db2.gz	HJZLJVTZUJOOAB-UHFFFAOYSA-N	0	0	185.223	0.593	10	30		ACEERN
N#CCCc1nnc2n1CCOC2	259397347	573260556	/nfs/dbraw/zinc/26/05/56/573260556.db2.gz	BCJAPMKUMVRXPI-UHFFFAOYSA-N	0	0	178.195	0.264	10	30		ACEERN
C=C[C@H](CCO)OC	142432554	573260557	/nfs/dbraw/zinc/26/05/57/573260557.db2.gz	KVBBAXLKKDCHKF-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=C(C)[C@H](O)CC(=O)OC	238338756	573260606	/nfs/dbraw/zinc/26/06/06/573260606.db2.gz	JWVKBHYRWFNCEI-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
NC(=O)C(=O)C(=O)Cc1ccccc1	308332280	573260647	/nfs/dbraw/zinc/26/06/47/573260647.db2.gz	FFOLYEAVYHXFKQ-SOFGYWHQSA-N	0	0	191.186	0.640	10	30		ACEERN
CC1=C/C(=N/O)C(NO)=NC1=N	105439190	573260701	/nfs/dbraw/zinc/26/07/01/573260701.db2.gz	CTYUUMREXSCYNH-WTKPLQERSA-N	0	0	168.156	0.131	10	30		ACEERN
CO[C@H]1C[C@@H]1C(=O)NCCCCC#N	689940236	573260712	/nfs/dbraw/zinc/26/07/12/573260712.db2.gz	GRQMFMALGAPJAX-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C#C[C@@H](O)[P@@](=O)(CC)OC	238323204	573260772	/nfs/dbraw/zinc/26/07/72/573260772.db2.gz	PMYZGOTTXZIARO-QUBYGPBYSA-N	0	0	162.125	0.882	10	30		ACEERN
C=C/C=C\CN1C(=O)[C@H](OC)[C@@H]1C=O	308332309	573260784	/nfs/dbraw/zinc/26/07/84/573260784.db2.gz	FNQRLAIEAPPIOY-CGECUYNFSA-N	0	0	195.218	0.153	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CC[N@@H+](CC)C1	258264507	573260796	/nfs/dbraw/zinc/26/07/96/573260796.db2.gz	RKYZSSMRLTZKLW-MRVPVSSYSA-N	0	0	169.224	0.969	10	30		ACEERN
COC(C)(C)C#CC[C@@H](O)CO	238326892	573260802	/nfs/dbraw/zinc/26/08/02/573260802.db2.gz	WAROIJAZMSGNCV-MRVPVSSYSA-N	0	0	172.224	0.158	10	30		ACEERN
CC(=O)O[C@H](C)[C@@H](O)[C@H](C)C=O	222950543	573260969	/nfs/dbraw/zinc/26/09/69/573260969.db2.gz	ZOWVRJVRABLRGT-JKMUOGBPSA-N	0	0	174.196	0.134	10	30		ACEERN
C=C(C)CC(=O)NC[C@H](O)C1CC1	308332629	573260874	/nfs/dbraw/zinc/26/08/74/573260874.db2.gz	LRYWHHCZJWNSIJ-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
COC(=O)C#C[C@@H]1CCSC1	258262386	573261622	/nfs/dbraw/zinc/26/16/22/573261622.db2.gz	RISVWCWIEMQROG-SSDOTTSWSA-N	0	0	170.233	0.916	10	30		ACEERN
CO/C=C/C#C[C@H](C)O	238332665	573261651	/nfs/dbraw/zinc/26/16/51/573261651.db2.gz	AGEJUKQMUWQKTP-KNIZRNDPSA-N	0	0	126.155	0.531	10	30		ACEERN
N#C[C@@H]1CC(=O)N2CCSC[C@@H]12	259398904	573261664	/nfs/dbraw/zinc/26/16/64/573261664.db2.gz	BIJYOOYJBPHEGN-BQBZGAKWSA-N	0	0	182.248	0.474	10	30		ACEERN
CNc1cc(NCCS)ncn1	258614282	573261665	/nfs/dbraw/zinc/26/16/65/573261665.db2.gz	IUUQQWSSYHEIOM-UHFFFAOYSA-N	0	0	184.268	0.860	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@@H]1/C=C\C#CCO	308530944	573261708	/nfs/dbraw/zinc/26/17/08/573261708.db2.gz	CMRBYITWNJSFSQ-NBLPHYOQSA-N	0	0	194.230	0.738	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@@H]1/C=C/C#CCO	308530945	573261773	/nfs/dbraw/zinc/26/17/73/573261773.db2.gz	CMRBYITWNJSFSQ-UTSBZEJYSA-N	0	0	194.230	0.738	10	30		ACEERN
O=C1CC=C(Cl)C1=O	142301097	573261799	/nfs/dbraw/zinc/26/17/99/573261799.db2.gz	WKVPWXHBOPOMDA-UHFFFAOYSA-N	0	0	130.530	0.651	10	30		ACEERN
CCc1cnc2c(N)c(C#N)nn2c1	259397309	573261926	/nfs/dbraw/zinc/26/19/26/573261926.db2.gz	BBUBREWFEOCBII-UHFFFAOYSA-N	0	0	187.206	0.746	10	30		ACEERN
N#CC(=O)NCc1ccccn1	258613816	573262081	/nfs/dbraw/zinc/26/20/81/573262081.db2.gz	BOXCXRPNKJTZRK-UHFFFAOYSA-N	0	0	161.164	0.221	10	30		ACEERN
COC(=O)OC1(C#CCO)CCC1	238326029	573262083	/nfs/dbraw/zinc/26/20/83/573262083.db2.gz	UVVHDWBLXPQZQH-UHFFFAOYSA-N	0	0	184.191	0.688	10	30		ACEERN
CN1C=CN[C@]12SC[C@@H]2C#N	238326967	573262172	/nfs/dbraw/zinc/26/21/72/573262172.db2.gz	DKIIFLFGVKDADL-BQBZGAKWSA-N	0	0	167.237	0.533	10	30		ACEERN
COCCCNN=Cc1ncc[nH]1	308331580	573262200	/nfs/dbraw/zinc/26/22/00/573262200.db2.gz	IYDNEFYAKVVBJO-UHFFFAOYSA-N	0	0	182.227	0.370	10	30		ACEERN
O=CCc1ccc2c(c1)CC(=O)N2	259058534	573262256	/nfs/dbraw/zinc/26/22/56/573262256.db2.gz	FSQQUXSYFMYYLL-UHFFFAOYSA-N	0	0	175.187	0.923	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@H]1/C=C/C#CCO	308530947	573262291	/nfs/dbraw/zinc/26/22/91/573262291.db2.gz	CMRBYITWNJSFSQ-YYMQPOIQSA-N	0	0	194.230	0.738	10	30		ACEERN
COC(C)(C)C#C[C@@](C)(O)CO	238327025	573263275	/nfs/dbraw/zinc/26/32/75/573263275.db2.gz	OCDXBPGFJONKDZ-SECBINFHSA-N	0	0	172.224	0.158	10	30		ACEERN
C[C@H](C#N)OCCn1ccncc1=O	308530853	573263364	/nfs/dbraw/zinc/26/33/64/573263364.db2.gz	CIMGCWWWNLJDRD-MRVPVSSYSA-N	0	0	193.206	0.172	10	30		ACEERN
COC(C)(C)C#CCO	238326823	573263469	/nfs/dbraw/zinc/26/34/69/573263469.db2.gz	SXTXQDJPSSMQJA-UHFFFAOYSA-N	0	0	128.171	0.407	10	30		ACEERN
C=C(C)CC(=O)NC[C@@H](O)C1CC1	308332628	573263441	/nfs/dbraw/zinc/26/34/41/573263441.db2.gz	LRYWHHCZJWNSIJ-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C[N@@H+]1CC[C@@H]([C@H](CS)C(=O)[O-])C1	258265956	573263474	/nfs/dbraw/zinc/26/34/74/573263474.db2.gz	UGXTYNXUMGKDMV-RQJHMYQMSA-N	0	0	189.280	0.569	10	30		ACEERN
C=CC[C@H]1C=CNN1C	238326871	573263543	/nfs/dbraw/zinc/26/35/43/573263543.db2.gz	HNVDZNIAQFCTIW-ZETCQYMHSA-N	0	0	124.187	0.895	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@H]1/C=C\C#CCO	308530949	573263563	/nfs/dbraw/zinc/26/35/63/573263563.db2.gz	CMRBYITWNJSFSQ-ZSZRGSJWSA-N	0	0	194.230	0.738	10	30		ACEERN
N#C[N-]C(=O)[C@H]1C=C[C@H]([NH3+])C1	86094014	573263633	/nfs/dbraw/zinc/26/36/33/573263633.db2.gz	YVWZUZXUZQIRRM-WDSKDSINSA-N	0	0	151.169	0.327	10	30		ACEERN
N#CCCCc1nnc2cccnn12	259400614	573263642	/nfs/dbraw/zinc/26/36/42/573263642.db2.gz	BJLXXIQGXAVAPR-UHFFFAOYSA-N	0	0	187.206	0.971	10	30		ACEERN
COC(C)(C)C#CCCO	238326807	573263701	/nfs/dbraw/zinc/26/37/01/573263701.db2.gz	HBDHIOMQPFSXFL-UHFFFAOYSA-N	0	0	142.198	0.797	10	30		ACEERN
CNC(=O)[C@H]1CC(=O)C=C(OC)C1	238326952	573263717	/nfs/dbraw/zinc/26/37/17/573263717.db2.gz	XQCZVDFYDZAUQH-LURJTMIESA-N	0	0	183.207	0.242	10	30		ACEERN
Cn1cnc(-c2ccncc2C#N)n1	259400589	573263727	/nfs/dbraw/zinc/26/37/27/573263727.db2.gz	BIVJXHRJCPJHBC-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
C=CCC(=O)OC[C@H]1CCC(=O)N1	308333710	573263911	/nfs/dbraw/zinc/26/39/11/573263911.db2.gz	MKEYYJMKTKYPKM-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
CS(=O)(=O)c1cc(C#N)sn1	259400817	573264115	/nfs/dbraw/zinc/26/41/15/573264115.db2.gz	BMFVQPJYLIAUEQ-UHFFFAOYSA-N	0	0	188.233	0.418	10	30		ACEERN
COc1cc(CNO)cc(C#N)c1O	257986918	573265744	/nfs/dbraw/zinc/26/57/44/573265744.db2.gz	FCNMXIKUGFMFFM-UHFFFAOYSA-N	0	0	194.190	0.751	10	30		ACEERN
CCc1nnn2cc(C#N)cnc12	257983058	573264192	/nfs/dbraw/zinc/26/41/92/573264192.db2.gz	ZWFQAUQZFAXYCT-UHFFFAOYSA-N	0	0	173.179	0.558	10	30		ACEERN
C=CC[C@@H](C)[C@H](NN)c1nc[nH]n1	715746018	573264212	/nfs/dbraw/zinc/26/42/12/573264212.db2.gz	CNWFVPWKSZEZNS-RQJHMYQMSA-N	0	0	181.243	0.521	10	30		ACEERN
N#C[N-]C(=O)[C@@H]1C=C[C@@H]([NH3+])C1	86094016	573264214	/nfs/dbraw/zinc/26/42/14/573264214.db2.gz	YVWZUZXUZQIRRM-PHDIDXHHSA-N	0	0	151.169	0.327	10	30		ACEERN
COC(=O)[C@@H]1C=CC(=O)C[C@H]1C	238327749	573264268	/nfs/dbraw/zinc/26/42/68/573264268.db2.gz	ZQBNMPRFJHPWPP-HTRCEHHLSA-N	0	0	168.192	0.941	10	30		ACEERN
C#CC[C@H](CC)NC(=O)COCC	126022384	573264332	/nfs/dbraw/zinc/26/43/32/573264332.db2.gz	JMOKVNDASAJPAD-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
COC(=O)O[C@@H]1C=CC(=O)C1	238327492	573264350	/nfs/dbraw/zinc/26/43/50/573264350.db2.gz	CVHDCARXNMQBEC-ZCFIWIBFSA-N	0	0	156.137	0.667	10	30		ACEERN
CN1OC(=O)NC(=O)C12CCCCC2	238327356	573264379	/nfs/dbraw/zinc/26/43/79/573264379.db2.gz	NAIQTKVOSYEMJW-UHFFFAOYSA-N	0	0	198.222	0.803	10	30		ACEERN
COC(=O)[C@@H]1C=CC(=O)C[C@@H]1C	238327734	573264392	/nfs/dbraw/zinc/26/43/92/573264392.db2.gz	ZQBNMPRFJHPWPP-POYBYMJQSA-N	0	0	168.192	0.941	10	30		ACEERN
CO/N=C/C=C/C(=O)N/C=C/CCO	308335973	573265766	/nfs/dbraw/zinc/26/57/66/573265766.db2.gz	JRBNCCUCAVJUPW-DBABMPPUSA-N	0	0	198.222	0.187	10	30		ACEERN
CO[C@@H]1CC[C@@H](CC=O)O1	238327165	573265768	/nfs/dbraw/zinc/26/57/68/573265768.db2.gz	VJIOKSHTMOINJD-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
C=C(C)COC(=O)C[C@H](C)O	238425330	573264489	/nfs/dbraw/zinc/26/44/89/573264489.db2.gz	XTHSEPPHDWTWBZ-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C#CCCC(=O)NOCCCOC	308327806	573264665	/nfs/dbraw/zinc/26/46/65/573264665.db2.gz	GRYILLXFWGAEPU-UHFFFAOYSA-N	0	0	185.223	0.484	10	30		ACEERN
CN(CC=NO)C(=O)N1CCCC1	714668450	573264674	/nfs/dbraw/zinc/26/46/74/573264674.db2.gz	HEZXBGHNSFGDJI-UHFFFAOYSA-N	0	0	185.227	0.594	10	30		ACEERN
Cn1nc2c(c1C#N)COC2	258488393	573266617	/nfs/dbraw/zinc/26/66/17/573266617.db2.gz	JUQBGUNEAFUGHA-UHFFFAOYSA-N	0	0	149.153	0.322	10	30		ACEERN
COCCOCCOCCCS	126020914	573264850	/nfs/dbraw/zinc/26/48/50/573264850.db2.gz	FGWKYGAOLLCROM-UHFFFAOYSA-N	0	0	194.296	0.986	10	30		ACEERN
CC#CC(=O)NC[C@H](CO)C1CC1	308340784	573264868	/nfs/dbraw/zinc/26/48/68/573264868.db2.gz	QSTSKPSMJNFPQO-SECBINFHSA-N	0	0	181.235	0.144	10	30		ACEERN
CCn1nccc1[C@@H](O)CC=O	159436004	573265145	/nfs/dbraw/zinc/26/51/45/573265145.db2.gz	RYVHBMSBVZWTAU-QMMMGPOBSA-N	0	0	168.196	0.525	10	30		ACEERN
C[C@]1(C=O)CCCS1(=O)=O	257986602	573265200	/nfs/dbraw/zinc/26/52/00/573265200.db2.gz	BJWPNHPNGBNJKU-ZCFIWIBFSA-N	0	0	162.210	0.153	10	30		ACEERN
C(=NN[C@@H]1CCOC1)c1csnn1	308335716	573265268	/nfs/dbraw/zinc/26/52/68/573265268.db2.gz	NYBGMKDFXGJWEY-ZCFIWIBFSA-N	0	0	198.251	0.251	10	30		ACEERN
CN(C(=O)C#N)C1CCOCC1	258614704	573265286	/nfs/dbraw/zinc/26/52/86/573265286.db2.gz	BIMIWMHTEIBORY-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
CC[C@@H](C#N)NCCNC(=O)OC	308335733	573265419	/nfs/dbraw/zinc/26/54/19/573265419.db2.gz	NYNJAAMLPVXTMR-ZETCQYMHSA-N	0	0	185.227	0.234	10	30		ACEERN
Cn1cc(CC(C)(C)C#N)nn1	236068085	573265583	/nfs/dbraw/zinc/26/55/83/573265583.db2.gz	WUWMZIQYGYYZRR-UHFFFAOYSA-N	0	0	164.212	0.907	10	30		ACEERN
COC(C)(C)C#C[C@](C)(O)CO	238327093	573265854	/nfs/dbraw/zinc/26/58/54/573265854.db2.gz	OCDXBPGFJONKDZ-VIFPVBQESA-N	0	0	172.224	0.158	10	30		ACEERN
C=CCCc1cn(C)nn1	236068685	573266018	/nfs/dbraw/zinc/26/60/18/573266018.db2.gz	FPEXWPJGRSWHGB-UHFFFAOYSA-N	0	0	137.186	0.934	10	30		ACEERN
N#C[N-]C(=O)[C@@H]1C=C[C@H]([NH3+])C1	86094012	573266077	/nfs/dbraw/zinc/26/60/77/573266077.db2.gz	YVWZUZXUZQIRRM-RITPCOANSA-N	0	0	151.169	0.327	10	30		ACEERN
COC(=O)O[C@H]1C=CC(=O)C1	238327177	573266112	/nfs/dbraw/zinc/26/61/12/573266112.db2.gz	CVHDCARXNMQBEC-LURJTMIESA-N	0	0	156.137	0.667	10	30		ACEERN
C[N@@H+]1CC[C@H]([C@H](CS)C(=O)[O-])C1	258265951	573266265	/nfs/dbraw/zinc/26/62/65/573266265.db2.gz	UGXTYNXUMGKDMV-BQBZGAKWSA-N	0	0	189.280	0.569	10	30		ACEERN
N#C[N-]C(=O)[C@H]1C=C[C@@H]([NH3+])C1	86094018	573266232	/nfs/dbraw/zinc/26/62/32/573266232.db2.gz	YVWZUZXUZQIRRM-NTSWFWBYSA-N	0	0	151.169	0.327	10	30		ACEERN
COC(=O)[C@H](C)n1ccnc1C=NO	308341329	573266240	/nfs/dbraw/zinc/26/62/40/573266240.db2.gz	FOOWJTKXPGYUIP-LURJTMIESA-N	0	0	197.194	0.425	10	30		ACEERN
C=CCCC(=O)NO[C@H]1CCOC1	308341306	573266424	/nfs/dbraw/zinc/26/64/24/573266424.db2.gz	RANJTFZALBAFKY-QMMMGPOBSA-N	0	0	185.223	0.789	10	30		ACEERN
Cc1ncnc2c1[C@@H](CC#N)NCC2	259400625	573266461	/nfs/dbraw/zinc/26/64/61/573266461.db2.gz	BJOVUFKJMGCTJG-MRVPVSSYSA-N	0	0	188.234	0.886	10	30		ACEERN
N#Cc1ccc(=O)n2c1CCC2	259605374	573266514	/nfs/dbraw/zinc/26/65/14/573266514.db2.gz	MJAIIHGNVUJEPR-UHFFFAOYSA-N	0	0	160.176	0.666	10	30		ACEERN
CC(=NNC1CC1)[C@H]1COCCO1	308337288	573269115	/nfs/dbraw/zinc/26/91/15/573269115.db2.gz	OTOLQVBUQCSTDT-SECBINFHSA-N	0	0	184.239	0.530	10	30		ACEERN
C[N@@H+]1CC[C@@H]([C@@H](CS)C(=O)[O-])C1	258265955	573266999	/nfs/dbraw/zinc/26/69/99/573266999.db2.gz	UGXTYNXUMGKDMV-RNFRBKRXSA-N	0	0	189.280	0.569	10	30		ACEERN
N#Cc1cc2[nH]cnc2cc1C(N)=O	306889886	573267077	/nfs/dbraw/zinc/26/70/77/573267077.db2.gz	YAVMNUIZKSDZBH-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
CON(C)C(=O)[C@@H]1[C@H](C=O)[C@H]1C(C)C	308335622	573267105	/nfs/dbraw/zinc/26/71/05/573267105.db2.gz	OEHCIMQLBDJNLN-IWSPIJDZSA-N	0	0	199.250	0.723	10	30		ACEERN
Cc1ncnc2c1[C@H](CC#N)NCC2	259400626	573267159	/nfs/dbraw/zinc/26/71/59/573267159.db2.gz	BJOVUFKJMGCTJG-QMMMGPOBSA-N	0	0	188.234	0.886	10	30		ACEERN
CCCC(=O)CN(CC#N)CC#N	50184286	573267259	/nfs/dbraw/zinc/26/72/59/573267259.db2.gz	CNMSERLAJKWFEV-UHFFFAOYSA-N	0	0	179.223	0.705	10	30		ACEERN
C=C(C)[C@H](NCC(F)(F)F)C(N)=O	158885388	573267274	/nfs/dbraw/zinc/26/72/74/573267274.db2.gz	QOYXFNANQNSEFI-YFKPBYRVSA-N	0	0	196.172	0.568	10	30		ACEERN
C[C@@]1(C=O)CCCS1(=O)=O	257986598	573267293	/nfs/dbraw/zinc/26/72/93/573267293.db2.gz	BJWPNHPNGBNJKU-LURJTMIESA-N	0	0	162.210	0.153	10	30		ACEERN
C=CC[C@@H](C)[C@@H](NN)c1nc[nH]n1	715746017	573267350	/nfs/dbraw/zinc/26/73/50/573267350.db2.gz	CNWFVPWKSZEZNS-RNFRBKRXSA-N	0	0	181.243	0.521	10	30		ACEERN
O=CCCC(=O)NCc1cc[nH]n1	393578973	573267623	/nfs/dbraw/zinc/26/76/23/573267623.db2.gz	BANUXVJTEASWHC-UHFFFAOYSA-N	0	0	181.195	0.005	10	30		ACEERN
CN1CC[C@@H]2C[C@@H](O)C(=O)C=C21	238328176	573267642	/nfs/dbraw/zinc/26/76/42/573267642.db2.gz	GFFGJCCQYYXUHU-HTRCEHHLSA-N	0	0	167.208	0.156	10	30		ACEERN
COC(=O)[C@@H](C)n1ccnc1C=NO	308341331	573267692	/nfs/dbraw/zinc/26/76/92/573267692.db2.gz	FOOWJTKXPGYUIP-ZCFIWIBFSA-N	0	0	197.194	0.425	10	30		ACEERN
CO[C@@H](C)Cc1nnc(CC#N)[nH]1	129275248	573267703	/nfs/dbraw/zinc/26/77/03/573267703.db2.gz	DLDPUTVVSLHMDX-LURJTMIESA-N	0	0	180.211	0.448	10	30		ACEERN
C(=NN[C@H]1CCOC1)c1csnn1	308335715	573267753	/nfs/dbraw/zinc/26/77/53/573267753.db2.gz	NYBGMKDFXGJWEY-LURJTMIESA-N	0	0	198.251	0.251	10	30		ACEERN
CO[C@H](C)Cc1nnc(CC#N)[nH]1	129275470	573267799	/nfs/dbraw/zinc/26/77/99/573267799.db2.gz	DLDPUTVVSLHMDX-ZCFIWIBFSA-N	0	0	180.211	0.448	10	30		ACEERN
C=CCCc1nnc([C@H](N)[C@@H](C)O)o1	238426252	573269146	/nfs/dbraw/zinc/26/91/46/573269146.db2.gz	UVZPBHRQCDKDEX-HTRCEHHLSA-N	0	0	197.238	0.569	10	30		ACEERN
COC(=O)C/N=C/c1cccc(O)c1	308336124	573268049	/nfs/dbraw/zinc/26/80/49/573268049.db2.gz	PFSOKOMTYNRAPR-IZZDOVSWSA-N	0	0	193.202	0.984	10	30		ACEERN
CC[C@H](C#N)NCCNC(=O)OC	308335732	573268121	/nfs/dbraw/zinc/26/81/21/573268121.db2.gz	NYNJAAMLPVXTMR-SSDOTTSWSA-N	0	0	185.227	0.234	10	30		ACEERN
C=CCCC(=O)NO[C@@H]1CCOC1	308341305	573268204	/nfs/dbraw/zinc/26/82/04/573268204.db2.gz	RANJTFZALBAFKY-MRVPVSSYSA-N	0	0	185.223	0.789	10	30		ACEERN
COC(=O)C=C1NCCC/C1=N\O	393579463	573268297	/nfs/dbraw/zinc/26/82/97/573268297.db2.gz	FGCPCTQYXTZRQR-ZPRNNRRZSA-N	0	0	184.195	0.257	10	30		ACEERN
C=CC[C@H](C)[C@@H](NN)c1nc[nH]n1	715746016	573268371	/nfs/dbraw/zinc/26/83/71/573268371.db2.gz	CNWFVPWKSZEZNS-NKWVEPMBSA-N	0	0	181.243	0.521	10	30		ACEERN
C=C1C[C@@H](C(=O)OC)CC1=O	238328286	573268520	/nfs/dbraw/zinc/26/85/20/573268520.db2.gz	VGHDQXMJGNJJLC-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
CCCOc1cnn(CC(N)=NO)c1	308532952	573268607	/nfs/dbraw/zinc/26/86/07/573268607.db2.gz	KQDIGZBWDRCWST-UHFFFAOYSA-N	0	0	198.226	0.418	10	30		ACEERN
N#Cc1cc(N)c(-c2ccncn2)[nH]1	259400628	573268654	/nfs/dbraw/zinc/26/86/54/573268654.db2.gz	BJPKHSANIPVKPG-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
N#Cc1cc(C(N)=O)cc2[nH]cnc12	306883501	573268792	/nfs/dbraw/zinc/26/87/92/573268792.db2.gz	OYZWFWGEJMORPU-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
COC(=O)[C@H]1C=C(OC)C(=O)C1	238328629	573269171	/nfs/dbraw/zinc/26/91/71/573269171.db2.gz	BXNHTMWMCZINRX-RXMQYKEDSA-N	0	0	170.164	0.279	10	30		ACEERN
C[C@H]1C[C@@H]1CNC(=O)NCCC#N	308339370	573268820	/nfs/dbraw/zinc/26/88/20/573268820.db2.gz	QATKFCUCXKLBBN-JGVFFNPUSA-N	0	0	181.239	0.855	10	30		ACEERN
CC(C)[C@H](CO)NC(=O)CS	86136154	573268836	/nfs/dbraw/zinc/26/88/36/573268836.db2.gz	PYXAPASSQPQGQO-LURJTMIESA-N	0	0	177.269	0.049	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N1CC(OC)C1	308532124	573269111	/nfs/dbraw/zinc/26/91/11/573269111.db2.gz	LCMGGZDINYJLLW-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
N#Cc1cc(CCO)c(O)cc1O	257986497	573269294	/nfs/dbraw/zinc/26/92/94/573269294.db2.gz	KDRCGZFOAXXKSX-UHFFFAOYSA-N	0	0	179.175	0.504	10	30		ACEERN
CCN(CCSC)C/C(N)=N/O	129247370	573269348	/nfs/dbraw/zinc/26/93/48/573269348.db2.gz	HOFILHDNQSZKRL-UHFFFAOYSA-N	0	0	191.300	0.418	10	30		ACEERN
CO[C@@H]1CC[C@@H]2[C@@H](C=O)C(=O)O[C@@H]12	238329356	573269350	/nfs/dbraw/zinc/26/93/50/573269350.db2.gz	VJRXEANHRUBYHV-WCTZXXKLSA-N	0	0	184.191	0.152	10	30		ACEERN
CCC(=O)CN(C)CCC#N	50180223	573269422	/nfs/dbraw/zinc/26/94/22/573269422.db2.gz	WDGWJRWVGJYWKH-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
C#COc1ccc([C@@H]([NH3+])C(=O)[O-])cc1	142471641	573269510	/nfs/dbraw/zinc/26/95/10/573269510.db2.gz	BPZUHNZRQTXKAW-SECBINFHSA-N	0	0	191.186	0.741	10	30		ACEERN
CO[C@@H]1CC[C@](O)(C=O)[C@@H](C)O1	238329480	573269607	/nfs/dbraw/zinc/26/96/07/573269607.db2.gz	LELDGCSJKQJCEQ-CSMHCCOUSA-N	0	0	174.196	0.088	10	30		ACEERN
C=CCCOC(=O)Cn1ccnn1	308338627	573269693	/nfs/dbraw/zinc/26/96/93/573269693.db2.gz	PJGFSAIXQDIVPD-UHFFFAOYSA-N	0	0	181.195	0.397	10	30		ACEERN
CC#CC[C@@H](COC(C)C)NN	129324733	573269913	/nfs/dbraw/zinc/26/99/13/573269913.db2.gz	ALRMTEPPDIFEEB-VIFPVBQESA-N	0	0	170.256	0.657	10	30		ACEERN
Cn1cc(CCCC=O)nn1	236068746	573269928	/nfs/dbraw/zinc/26/99/28/573269928.db2.gz	BMBQPVDIXJBIDV-UHFFFAOYSA-N	0	0	153.185	0.337	10	30		ACEERN
C=CCO[C@@H]1OCCC[C@@H]1O	142474340	573269968	/nfs/dbraw/zinc/26/99/68/573269968.db2.gz	VSBLGMVQWDCGCK-JGVFFNPUSA-N	0	0	158.197	0.686	10	30		ACEERN
CC(=O)C1=CN(C)CC(C(C)=O)=C1	238329162	573270070	/nfs/dbraw/zinc/27/00/70/573270070.db2.gz	BRZJFXGXCCPHEM-UHFFFAOYSA-N	0	0	179.219	0.920	10	30		ACEERN
CO[C@@H]1CC[C@H](CC=O)O1	238328603	573270172	/nfs/dbraw/zinc/27/01/72/573270172.db2.gz	VJIOKSHTMOINJD-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
N#CC1(NCC(F)(F)F)CNC1	86161370	573275424	/nfs/dbraw/zinc/27/54/24/573275424.db2.gz	NHLFPAXIUKXPCC-UHFFFAOYSA-N	0	0	179.145	0.004	10	30		ACEERN
COCC[C@@H](C=O)OC	238330077	573270490	/nfs/dbraw/zinc/27/04/90/573270490.db2.gz	XTYQIMHNDHJMAH-LURJTMIESA-N	0	0	132.159	0.237	10	30		ACEERN
C[C@H]1C[C@H]1CNC(=O)NCCC#N	308339372	573270518	/nfs/dbraw/zinc/27/05/18/573270518.db2.gz	QATKFCUCXKLBBN-YUMQZZPRSA-N	0	0	181.239	0.855	10	30		ACEERN
C#CC#C[C@@H](O)/C=C/C	142493094	573270586	/nfs/dbraw/zinc/27/05/86/573270586.db2.gz	XHSCULCJPHHPST-JQTRYQTASA-N	0	0	120.151	0.560	10	30		ACEERN
CC[C@@H](C)NC(=O)C1(C#N)COC1	258616451	573270592	/nfs/dbraw/zinc/27/05/92/573270592.db2.gz	BRNZFOBOODZYPS-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
CSCCCN(C)C/C(N)=N/O	129246108	573272675	/nfs/dbraw/zinc/27/26/75/573272675.db2.gz	AWRJAKFRONUPDA-UHFFFAOYSA-N	0	0	191.300	0.418	10	30		ACEERN
COC[C@@H](C)n1cc(C(N)=NO)cn1	308535320	573272802	/nfs/dbraw/zinc/27/28/02/573272802.db2.gz	MCAZPLNZXKQUKL-ZCFIWIBFSA-N	0	0	198.226	0.185	10	30		ACEERN
C[C@@H]1C[C@H]1CNC(=O)NCCC#N	308339371	573272778	/nfs/dbraw/zinc/27/27/78/573272778.db2.gz	QATKFCUCXKLBBN-SFYZADRCSA-N	0	0	181.239	0.855	10	30		ACEERN
COC[C@@H](C)CN(C)C[C@](C)(N)C#N	308535678	573272469	/nfs/dbraw/zinc/27/24/69/573272469.db2.gz	SMPHGTJHUIPPAF-VHSXEESVSA-N	0	0	199.298	0.442	10	30		ACEERN
CCSC(C=O)=C(C)O	105578357	573272487	/nfs/dbraw/zinc/27/24/87/573272487.db2.gz	NHJZWFVFSCRQKX-ZCFIWIBFSA-N	0	0	146.211	0.896	10	30		ACEERN
CC1=NC=C(CS)S1(=O)=O	258273874	573272522	/nfs/dbraw/zinc/27/25/22/573272522.db2.gz	STQMZNYGPZKQNZ-UHFFFAOYSA-N	0	0	177.250	0.604	10	30		ACEERN
COC[C@@H]1CC=CC1=O	238329928	573272535	/nfs/dbraw/zinc/27/25/35/573272535.db2.gz	YUWWZLKJCNQLNJ-LURJTMIESA-N	0	0	126.155	0.778	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)CS	86136153	573272753	/nfs/dbraw/zinc/27/27/53/573272753.db2.gz	PYXAPASSQPQGQO-ZCFIWIBFSA-N	0	0	177.269	0.049	10	30		ACEERN
CCN[C@]1(C#N)CCCNC1	86161399	573275373	/nfs/dbraw/zinc/27/53/73/573275373.db2.gz	DWUTVBYQQCOWPI-QMMMGPOBSA-N	0	0	153.229	0.242	10	30		ACEERN
C[C@H]1CC(=O)C=CC1=O	105572894	573275094	/nfs/dbraw/zinc/27/50/94/573275094.db2.gz	GMRGZEZAZUUZDQ-YFKPBYRVSA-N	0	0	124.139	0.721	10	30		ACEERN
N#Cc1cc(N)n(-c2ccon2)n1	259605659	573278249	/nfs/dbraw/zinc/27/82/49/573278249.db2.gz	GUKDCKGNCBDHIB-UHFFFAOYSA-N	0	0	175.151	0.314	10	30		ACEERN
COC(C)(C)[C@](C)(O)C#C/C=C/CO	238330978	573278781	/nfs/dbraw/zinc/27/87/81/573278781.db2.gz	LASJZNJKKSYOOT-OKPNEXGHSA-N	0	0	198.262	0.714	10	30		ACEERN
CC(C)N[C@]1(C#N)CCCNC1	86161403	573275410	/nfs/dbraw/zinc/27/54/10/573275410.db2.gz	GZWAQQPZVXZXGQ-VIFPVBQESA-N	0	0	167.256	0.630	10	30		ACEERN
N#C[C@@H]1CSCC[C@@H]1O	258617507	573275023	/nfs/dbraw/zinc/27/50/23/573275023.db2.gz	WNRVFZXIBHOOFV-RITPCOANSA-N	0	0	143.211	0.624	10	30		ACEERN
COC[C@H](C)n1cc(C(N)=NO)cn1	308535311	573275232	/nfs/dbraw/zinc/27/52/32/573275232.db2.gz	MCAZPLNZXKQUKL-LURJTMIESA-N	0	0	198.226	0.185	10	30		ACEERN
COc1cc(C#N)cn2cnnc12	238330840	573275242	/nfs/dbraw/zinc/27/52/42/573275242.db2.gz	KCEHLEGQGCIEKR-UHFFFAOYSA-N	0	0	174.163	0.610	10	30		ACEERN
CCCN[C@@]1(C#N)CCCNC1	86161402	573275270	/nfs/dbraw/zinc/27/52/70/573275270.db2.gz	IZUZAEKDTRSICM-SECBINFHSA-N	0	0	167.256	0.632	10	30		ACEERN
COCCC1=CC(=O)CC1=O	238330702	573275586	/nfs/dbraw/zinc/27/55/86/573275586.db2.gz	OIXLABNTDZKCCA-UHFFFAOYSA-N	0	0	154.165	0.491	10	30		ACEERN
N#C[C@@]1(NCC2CC2)CCCNC1	86161475	573276994	/nfs/dbraw/zinc/27/69/94/573276994.db2.gz	YXUFLYDQVPPJTI-JTQLQIEISA-N	0	0	179.267	0.632	10	30		ACEERN
CC[C@H](C)NC1(C#N)CNC1	86161373	573277007	/nfs/dbraw/zinc/27/70/07/573277007.db2.gz	ZMPJHTZDKVBUEK-ZETCQYMHSA-N	0	0	153.229	0.240	10	30		ACEERN
C#CC[C@@H]1C=CC[C@@H](C(=O)OC)N1	238330287	573277020	/nfs/dbraw/zinc/27/70/20/573277020.db2.gz	UZAWRLMOWWTIBP-BDAKNGLRSA-N	0	0	179.219	0.469	10	30		ACEERN
CCN[C@@]1(C#N)CCCNC1	86161400	573277088	/nfs/dbraw/zinc/27/70/88/573277088.db2.gz	DWUTVBYQQCOWPI-MRVPVSSYSA-N	0	0	153.229	0.242	10	30		ACEERN
COC(=O)C#CCOC(C)C	116406068	573278899	/nfs/dbraw/zinc/27/88/99/573278899.db2.gz	FNXBENHVGABTPO-UHFFFAOYSA-N	0	0	156.181	0.588	10	30		ACEERN
N#CC1(N2CCCCC2)CNC1	86161389	573278103	/nfs/dbraw/zinc/27/81/03/573278103.db2.gz	CISKSNLDYOQMQU-UHFFFAOYSA-N	0	0	165.240	0.338	10	30		ACEERN
CC[C@@H](C)NC1(C#N)CNC1	86161372	573278123	/nfs/dbraw/zinc/27/81/23/573278123.db2.gz	ZMPJHTZDKVBUEK-SSDOTTSWSA-N	0	0	153.229	0.240	10	30		ACEERN
COCCCC#CCO	238330944	573278196	/nfs/dbraw/zinc/27/81/96/573278196.db2.gz	LFNFMPSUBTWKCF-UHFFFAOYSA-N	0	0	128.171	0.409	10	30		ACEERN
N#C[C@H]1CSCC[C@@H]1O	258617509	573278212	/nfs/dbraw/zinc/27/82/12/573278212.db2.gz	WNRVFZXIBHOOFV-WDSKDSINSA-N	0	0	143.211	0.624	10	30		ACEERN
CC(C)N[C@@]1(C#N)CCCNC1	86161404	573278232	/nfs/dbraw/zinc/27/82/32/573278232.db2.gz	GZWAQQPZVXZXGQ-SECBINFHSA-N	0	0	167.256	0.630	10	30		ACEERN
CC(C)CN[C@@]1(C#N)CCCNC1	86161434	573278257	/nfs/dbraw/zinc/27/82/57/573278257.db2.gz	JGNOQCRTQXOBOS-SNVBAGLBSA-N	0	0	181.283	0.878	10	30		ACEERN
COc1cc(C#N)n(C)n1	238330992	573278288	/nfs/dbraw/zinc/27/82/88/573278288.db2.gz	GVQIKRLYAHBTHP-UHFFFAOYSA-N	0	0	137.142	0.300	10	30		ACEERN
CN1CCC(=O)C[C@@H]1CCC#N	238331373	573278323	/nfs/dbraw/zinc/27/83/23/573278323.db2.gz	RSDHPNYPIZTYIH-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
O=C[C@@H](O)[C@H]1Cc2ccccc2N1	116394012	573278326	/nfs/dbraw/zinc/27/83/26/573278326.db2.gz	YSIXLVPEQCLQPN-NXEZZACHSA-N	0	0	177.203	0.583	10	30		ACEERN
N#CC1(NC2CCCCC2)CNC1	86161366	573278333	/nfs/dbraw/zinc/27/83/33/573278333.db2.gz	ZKHFCZWMHJFYBQ-UHFFFAOYSA-N	0	0	179.267	0.774	10	30		ACEERN
N#C[C@H]1CSCC[C@H]1O	258617503	573278424	/nfs/dbraw/zinc/27/84/24/573278424.db2.gz	WNRVFZXIBHOOFV-NTSWFWBYSA-N	0	0	143.211	0.624	10	30		ACEERN
N#C[C@]1(NC2CC2)CCCNC1	86161406	573278449	/nfs/dbraw/zinc/27/84/49/573278449.db2.gz	AHGJYOYRCLSUNM-SECBINFHSA-N	0	0	165.240	0.384	10	30		ACEERN
Cn1nccc1/C(Cl)=N/O	236077287	573278464	/nfs/dbraw/zinc/27/84/64/573278464.db2.gz	JRZOMAUWRYLJMI-YVMONPNESA-N	0	0	159.576	0.795	10	30		ACEERN
N#CCCN1N=C2CCCC2C1=O	116396722	573278575	/nfs/dbraw/zinc/27/85/75/573278575.db2.gz	MBYXVYVMHJOTII-UHFFFAOYSA-N	0	0	177.207	0.991	10	30		ACEERN
Cn1ccnc1-c1noc(CC#N)n1	236079251	573278732	/nfs/dbraw/zinc/27/87/32/573278732.db2.gz	RQDSSGFVRFPEEH-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)c1ccn[nH]1	126032585	573278910	/nfs/dbraw/zinc/27/89/10/573278910.db2.gz	CTQZYNHWKFXVRZ-MRVPVSSYSA-N	0	0	191.234	0.941	10	30		ACEERN
C#CC[C@@H](O)c1cn(C)cn1	236097519	573278923	/nfs/dbraw/zinc/27/89/23/573278923.db2.gz	LEKPPURZBZCVIV-MRVPVSSYSA-N	0	0	150.181	0.477	10	30		ACEERN
CC(C)CNC1(C#N)CNC1	86161325	573278987	/nfs/dbraw/zinc/27/89/87/573278987.db2.gz	UGNIFPRJDPFUBB-UHFFFAOYSA-N	0	0	153.229	0.098	10	30		ACEERN
C#CC[C@H](O)c1cn(C)cn1	236097022	573279011	/nfs/dbraw/zinc/27/90/11/573279011.db2.gz	LEKPPURZBZCVIV-QMMMGPOBSA-N	0	0	150.181	0.477	10	30		ACEERN
COc1cc(C#N)ncc1O	238331547	573279344	/nfs/dbraw/zinc/27/93/44/573279344.db2.gz	GHFQHHKUFJKPBF-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
C=C[C@H](O)c1cn(C)cn1	236097004	573279666	/nfs/dbraw/zinc/27/96/66/573279666.db2.gz	WOUPASMQKHSLOV-ZETCQYMHSA-N	0	0	138.170	0.640	10	30		ACEERN
COC(C)(C)[C@@](C)(O)C#C/C=C/CO	238330461	573279670	/nfs/dbraw/zinc/27/96/70/573279670.db2.gz	LASJZNJKKSYOOT-ZRQQLDRUSA-N	0	0	198.262	0.714	10	30		ACEERN
N#CC1(NCc2cccs2)CNC1	86161327	573279702	/nfs/dbraw/zinc/27/97/02/573279702.db2.gz	VHPNTICBBIGXSD-UHFFFAOYSA-N	0	0	193.275	0.703	10	30		ACEERN
O=C[C@H](O)c1cccs1	116393987	573279910	/nfs/dbraw/zinc/27/99/10/573279910.db2.gz	QTLUKPVKYDDYQK-YFKPBYRVSA-N	0	0	142.179	0.980	10	30		ACEERN
O=C[C@@H](O)CC[C@@H]1CCCO1	116394358	573279986	/nfs/dbraw/zinc/27/99/86/573279986.db2.gz	FASCYVMAQGRTOA-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
CO/C=C/C#CC#CCO	238332518	573280164	/nfs/dbraw/zinc/28/01/64/573280164.db2.gz	CVUGKBFKEPTYSB-SOFGYWHQSA-N	0	0	136.150	0.146	10	30		ACEERN
CC#CC[C@@H](C[C@@H](C)COC)NN	129428982	573280231	/nfs/dbraw/zinc/28/02/31/573280231.db2.gz	VRZAZFHBEBYHRJ-ZJUUUORDSA-N	0	0	184.283	0.904	10	30		ACEERN
Cc1ccnc(N)c1[C@H](O)C=O	116393840	573280237	/nfs/dbraw/zinc/28/02/37/573280237.db2.gz	COYAOZULIIMQRA-ZCFIWIBFSA-N	0	0	166.180	0.205	10	30		ACEERN
C#CC[C@H](CC)NC(=O)[C@@H](C)OC	126048573	573280272	/nfs/dbraw/zinc/28/02/72/573280272.db2.gz	IRUFVOXAMXPXRM-BDAKNGLRSA-N	0	0	183.251	0.939	10	30		ACEERN
CNC(=O)/C=N/OCc1ccccc1	238335039	573280413	/nfs/dbraw/zinc/28/04/13/573280413.db2.gz	WRINVBKLZKYUHT-KPKJPENVSA-N	0	0	192.218	0.935	10	30		ACEERN
O=C(c1ccc[nH]1)[C@H]1CO1	259066962	573287510	/nfs/dbraw/zinc/28/75/10/573287510.db2.gz	DYNLFQOPZAGYLI-ZCFIWIBFSA-N	0	0	137.138	0.596	10	30		ACEERN
CC#CC[C@@H](CCOCC)NN	129421735	573280668	/nfs/dbraw/zinc/28/06/68/573280668.db2.gz	YJDLAWSGBICULO-VIFPVBQESA-N	0	0	170.256	0.658	10	30		ACEERN
CNCc1ncccc1C#N	238332804	573280673	/nfs/dbraw/zinc/28/06/73/573280673.db2.gz	FYEUBKHDOCGNIL-UHFFFAOYSA-N	0	0	147.181	0.673	10	30		ACEERN
C=C(C)[C@H](NCC)C(=O)OC	158892205	573280739	/nfs/dbraw/zinc/28/07/39/573280739.db2.gz	GOWREOAUNSQPDQ-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C(C)[C@H](NC1CC1)C(=O)OC	158893879	573280753	/nfs/dbraw/zinc/28/07/53/573280753.db2.gz	NKMCLBZGUPVOOX-QMMMGPOBSA-N	0	0	169.224	0.856	10	30		ACEERN
COC(=O)[C@]1(N)CCC(C)=CC1=O	197266704	573281507	/nfs/dbraw/zinc/28/15/07/573281507.db2.gz	NDCALMOIRXRIHI-VIFPVBQESA-N	0	0	183.207	0.166	10	30		ACEERN
N#Cc1ncn(CC[C@H]2CO2)c1C#N	306234547	573281377	/nfs/dbraw/zinc/28/13/77/573281377.db2.gz	FNYJBHFBFQGCPE-ZETCQYMHSA-N	0	0	188.190	0.415	10	30		ACEERN
CN1CC(Nc2cccnc2C#N)C1	306239580	573281386	/nfs/dbraw/zinc/28/13/86/573281386.db2.gz	QROFDBVDWSFFCS-UHFFFAOYSA-N	0	0	188.234	0.679	10	30		ACEERN
CO/C=C/C#C[C@@H](C)O	238332554	573281397	/nfs/dbraw/zinc/28/13/97/573281397.db2.gz	AGEJUKQMUWQKTP-PTYLAXBQSA-N	0	0	126.155	0.531	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)[C@H]1CCOC1	308539927	573282092	/nfs/dbraw/zinc/28/20/92/573282092.db2.gz	SZAJGHXSUZWEET-UWVGGRQHSA-N	0	0	197.282	0.338	10	30		ACEERN
Cc1ccc(=O)n(CCC[C@@H]2CO2)n1	308538435	573282166	/nfs/dbraw/zinc/28/21/66/573282166.db2.gz	SNDVXUAPRBCIQH-SECBINFHSA-N	0	0	194.234	0.731	10	30		ACEERN
COC(=O)[C@@]1(N)CCC(C)=CC1=O	197266720	573282213	/nfs/dbraw/zinc/28/22/13/573282213.db2.gz	NDCALMOIRXRIHI-SECBINFHSA-N	0	0	183.207	0.166	10	30		ACEERN
N#CCN[C@@H](CO)c1ccccc1F	308540177	573282337	/nfs/dbraw/zinc/28/23/37/573282337.db2.gz	ITWGUWQJZSTRCN-JTQLQIEISA-N	0	0	194.209	0.972	10	30		ACEERN
CCN[C@@H](C#N)Cn1cc(OC)cn1	308539480	573282358	/nfs/dbraw/zinc/28/23/58/573282358.db2.gz	MDSXPWWZINPULK-QMMMGPOBSA-N	0	0	194.238	0.393	10	30		ACEERN
N#C[C@H](OCCO)[C@H]1CCSC1	224708778	573282371	/nfs/dbraw/zinc/28/23/71/573282371.db2.gz	NBAASCFKJYLJHX-YUMQZZPRSA-N	0	0	187.264	0.641	10	30		ACEERN
C[C@@H](OCCn1cccn1)C(N)=NO	308537956	573282434	/nfs/dbraw/zinc/28/24/34/573282434.db2.gz	LVGBMOKGHILPPJ-SSDOTTSWSA-N	0	0	198.226	0.035	10	30		ACEERN
CO[C@@H]1C[C@@H](C#N)[C@@H](OC)O1	238331686	573282464	/nfs/dbraw/zinc/28/24/64/573282464.db2.gz	DPQYTBQXZDLFLQ-ACZMJKKPSA-N	0	0	157.169	0.491	10	30		ACEERN
C[C@@H](C#N)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	82923370	573282549	/nfs/dbraw/zinc/28/25/49/573282549.db2.gz	ZCCSGNBKHWZNOI-LYFYHCNISA-N	0	0	192.218	0.539	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)[C@H](C)OC	126049323	573282587	/nfs/dbraw/zinc/28/25/87/573282587.db2.gz	IRUFVOXAMXPXRM-DTWKUNHWSA-N	0	0	183.251	0.939	10	30		ACEERN
CC1(C)[C@H]2C(=O)N(CCC=O)C(=O)[C@H]21	82924005	573282683	/nfs/dbraw/zinc/28/26/83/573282683.db2.gz	NPNABBCPNQQFBO-KNVOCYPGSA-N	0	0	195.218	0.216	10	30		ACEERN
O=C1C=C2NCCC[C@]2(CO)CC1	215131212	573282716	/nfs/dbraw/zinc/28/27/16/573282716.db2.gz	HAFHLNKXAKROTO-SNVBAGLBSA-N	0	0	181.235	0.595	10	30		ACEERN
CN(C(=O)CC#N)c1cc[nH]c1	258618729	573282717	/nfs/dbraw/zinc/28/27/17/573282717.db2.gz	BVNUYNUSHNCYHN-UHFFFAOYSA-N	0	0	163.180	0.891	10	30		ACEERN
N#CCCNC(=O)NC(F)(F)F	217267243	573282741	/nfs/dbraw/zinc/28/27/41/573282741.db2.gz	QLLSIRGYWCDRLI-UHFFFAOYSA-N	0	0	181.117	0.719	10	30		ACEERN
Cn1cnc(C(=NN)NC(C)(C)C)c1	236082847	573282803	/nfs/dbraw/zinc/28/28/03/573282803.db2.gz	FHIFQPBKSSPFRY-UHFFFAOYSA-N	0	0	195.270	0.429	10	30		ACEERN
CNC(=O)CC1CC(=O)CC(=O)C1	238333094	573282844	/nfs/dbraw/zinc/28/28/44/573282844.db2.gz	VYGLMKRRKNHJCZ-ZCFIWIBFSA-N	0	0	183.207	0.544	10	30		ACEERN
N#CCCC(=O)NCc1cc[nH]c1	258618785	573282850	/nfs/dbraw/zinc/28/28/50/573282850.db2.gz	BWXSHXNERIDPLJ-UHFFFAOYSA-N	0	0	177.207	0.935	10	30		ACEERN
CC(C)C(=O)NCCN[C@H](C)CC#N	308538437	573282853	/nfs/dbraw/zinc/28/28/53/573282853.db2.gz	UBDBZCGSPGFIPJ-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
CO/C=C/C#CCCO	238332532	573282887	/nfs/dbraw/zinc/28/28/87/573282887.db2.gz	RISILFXWCRFPJP-FNORWQNLSA-N	0	0	126.155	0.532	10	30		ACEERN
COC(=O)[C@@]1(N)CCC=C1C(C)=O	197266740	573282941	/nfs/dbraw/zinc/28/29/41/573282941.db2.gz	BLSRLPDUNBIXJA-SECBINFHSA-N	0	0	183.207	0.166	10	30		ACEERN
C#CC[C@@H](O)CC#N	197267954	573282957	/nfs/dbraw/zinc/28/29/57/573282957.db2.gz	VPCFPKCVJMJQBX-ZCFIWIBFSA-N	0	0	109.128	0.284	10	30		ACEERN
COC(=O)c1nc(N)sc1C#N	221320592	573283014	/nfs/dbraw/zinc/28/30/14/573283014.db2.gz	DVACYNLPOKRCCU-UHFFFAOYSA-N	0	0	183.192	0.384	10	30		ACEERN
CN(C)c1nccc([C@H](C#N)CO)n1	82924616	573283022	/nfs/dbraw/zinc/28/30/22/573283022.db2.gz	XNASCSCNMBRUBF-SSDOTTSWSA-N	0	0	192.222	0.142	10	30		ACEERN
CC(C)C(=O)NCCN[C@@H](C)CC#N	308538439	573283059	/nfs/dbraw/zinc/28/30/59/573283059.db2.gz	UBDBZCGSPGFIPJ-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
C=C(C)[C@@H](NCC)C(=O)OC	158892345	573283124	/nfs/dbraw/zinc/28/31/24/573283124.db2.gz	GOWREOAUNSQPDQ-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
Cn1cc(C[C@]2(C#N)CCOC2)nn1	236088622	573283128	/nfs/dbraw/zinc/28/31/28/573283128.db2.gz	MMJRVNOCZSQQGF-VIFPVBQESA-N	0	0	192.222	0.288	10	30		ACEERN
COC(=O)[C@]1(N)CCC=C1C(C)=O	197266755	573283135	/nfs/dbraw/zinc/28/31/35/573283135.db2.gz	BLSRLPDUNBIXJA-VIFPVBQESA-N	0	0	183.207	0.166	10	30		ACEERN
C#C[C@@H]1O[C@H](CO)C=C[C@H]1OCC=C	393660430	573283162	/nfs/dbraw/zinc/28/31/62/573283162.db2.gz	UTEBWUPGMPOPOW-GARJFASQSA-N	0	0	194.230	0.507	10	30		ACEERN
CO[C@@H]1C[C@@H](CC=O)CO1	238332214	573283212	/nfs/dbraw/zinc/28/32/12/573283212.db2.gz	RZMCFIFGQVUVRP-RQJHMYQMSA-N	0	0	144.170	0.584	10	30		ACEERN
O=C1C=C2NCCC[C@@]2(CO)CC1	215131255	573283269	/nfs/dbraw/zinc/28/32/69/573283269.db2.gz	HAFHLNKXAKROTO-JTQLQIEISA-N	0	0	181.235	0.595	10	30		ACEERN
C#C[C@@H]1O[C@H](CO)C=C[C@@H]1OCC=C	393660429	573283276	/nfs/dbraw/zinc/28/32/76/573283276.db2.gz	UTEBWUPGMPOPOW-DCAQKATOSA-N	0	0	194.230	0.507	10	30		ACEERN
O=C1Nc2ccccc2[C@]12CO2	116422191	573283324	/nfs/dbraw/zinc/28/33/24/573283324.db2.gz	CAKLDVBKFYKIQK-SECBINFHSA-N	0	0	161.160	0.864	10	30		ACEERN
COCc1ncc(C#N)c(C)c1N	238332707	573283554	/nfs/dbraw/zinc/28/35/54/573283554.db2.gz	NNRQFWHZWSNGRZ-UHFFFAOYSA-N	0	0	177.207	0.990	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)[C@@H](C)OC	126048820	573284081	/nfs/dbraw/zinc/28/40/81/573284081.db2.gz	IRUFVOXAMXPXRM-RKDXNWHRSA-N	0	0	183.251	0.939	10	30		ACEERN
CC#CC[C@H](CCOCC)NN	129421510	573284094	/nfs/dbraw/zinc/28/40/94/573284094.db2.gz	YJDLAWSGBICULO-SECBINFHSA-N	0	0	170.256	0.658	10	30		ACEERN
COC(=O)c1cnc(OC)cc1C#N	238332860	573284104	/nfs/dbraw/zinc/28/41/04/573284104.db2.gz	NVPCIZTXOVKKNR-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C[C@H](C#N)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	82923371	573284200	/nfs/dbraw/zinc/28/42/00/573284200.db2.gz	ZCCSGNBKHWZNOI-QYNIQEEDSA-N	0	0	192.218	0.539	10	30		ACEERN
Cc1nccn1-c1cc(C#N)ncn1	306235315	573284250	/nfs/dbraw/zinc/28/42/50/573284250.db2.gz	GERCXZNPBHDNNU-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CN(C)c1nccc([C@@H](C#N)CO)n1	82924617	573284289	/nfs/dbraw/zinc/28/42/89/573284289.db2.gz	XNASCSCNMBRUBF-ZETCQYMHSA-N	0	0	192.222	0.142	10	30		ACEERN
O=C1Nc2ccccc2[C@@]12CO2	116422188	573285010	/nfs/dbraw/zinc/28/50/10/573285010.db2.gz	CAKLDVBKFYKIQK-VIFPVBQESA-N	0	0	161.160	0.864	10	30		ACEERN
C=C(C)[C@@H](O)C(C)(OC)OC	238332093	573284899	/nfs/dbraw/zinc/28/48/99/573284899.db2.gz	MTWGVWOWOGHFKV-SSDOTTSWSA-N	0	0	160.213	0.932	10	30		ACEERN
C[C@@H]1CSCC1=Nn1cncn1	388458533	573284920	/nfs/dbraw/zinc/28/49/20/573284920.db2.gz	DYPVPSNEHZDQNL-ZCFIWIBFSA-N	0	0	182.252	0.865	10	30		ACEERN
CO[C@@H]1C[C@@H](C=O)O[C@@](C)(OC)C1	238332175	573285001	/nfs/dbraw/zinc/28/50/01/573285001.db2.gz	ZSLAMPJRKDSUFE-HRDYMLBCSA-N	0	0	188.223	0.742	10	30		ACEERN
C=CCCCNC1(CC(=O)[O-])C[NH2+]C1	308537864	573286009	/nfs/dbraw/zinc/28/60/09/573286009.db2.gz	LSNDHSURWMYIPQ-UHFFFAOYSA-N	0	0	198.266	0.359	10	30		ACEERN
CNC(=O)/C=C(C)\N=C(/C)OC	238334591	573285718	/nfs/dbraw/zinc/28/57/18/573285718.db2.gz	XVXMOWZBHPKQOW-ZZWPSLBBSA-N	0	0	170.212	0.701	10	30		ACEERN
C=C(CO)[C@H]1CCCO1	258280080	573285751	/nfs/dbraw/zinc/28/57/51/573285751.db2.gz	SOBKYARYWINSPJ-SSDOTTSWSA-N	0	0	128.171	0.714	10	30		ACEERN
O=CCc1coc(C[C@H]2CCOC2)n1	258277192	573285756	/nfs/dbraw/zinc/28/57/56/573285756.db2.gz	YGDNLLBYZCLXLZ-MRVPVSSYSA-N	0	0	195.218	0.995	10	30		ACEERN
O[C@@H](CS)C1CC1	258490516	573285779	/nfs/dbraw/zinc/28/57/79/573285779.db2.gz	ZIGZTZMQWGBFHY-YFKPBYRVSA-N	0	0	118.201	0.687	10	30		ACEERN
C[C@@H](N(C)C)C1(C#N)COC1	259402494	573285857	/nfs/dbraw/zinc/28/58/57/573285857.db2.gz	HIZQTMYUKLLZEY-SSDOTTSWSA-N	0	0	154.213	0.477	10	30		ACEERN
CNC(=O)C[C@H]1CC(=O)C=C(OC)C1	238334486	573286768	/nfs/dbraw/zinc/28/67/68/573286768.db2.gz	UNTWEXJGRZDOJV-ZETCQYMHSA-N	0	0	197.234	0.632	10	30		ACEERN
N#CC1(c2ncccn2)COC1	259069707	573286913	/nfs/dbraw/zinc/28/69/13/573286913.db2.gz	BSLIVNQFAOLHDC-UHFFFAOYSA-N	0	0	161.164	0.268	10	30		ACEERN
C[C@@H]1Nc2c[nH]c(C#N)c2NC1=O	259402053	573287091	/nfs/dbraw/zinc/28/70/91/573287091.db2.gz	QVAMCLFBXKBPMY-BYPYZUCNSA-N	0	0	176.179	0.639	10	30		ACEERN
C[C@H](N(C)C)C1(C#N)COC1	259402498	573287097	/nfs/dbraw/zinc/28/70/97/573287097.db2.gz	HIZQTMYUKLLZEY-ZETCQYMHSA-N	0	0	154.213	0.477	10	30		ACEERN
C[C@H](CO)CNc1n[nH]cc1C#N	306498091	573287325	/nfs/dbraw/zinc/28/73/25/573287325.db2.gz	SVCQADUSFAFJSL-LURJTMIESA-N	0	0	180.211	0.322	10	30		ACEERN
Cc1n[nH]c(Cc2cc[nH]n2)c1C#N	259605216	573287593	/nfs/dbraw/zinc/28/75/93/573287593.db2.gz	AMLIGANLRIWRQX-UHFFFAOYSA-N	0	0	187.206	0.904	10	30		ACEERN
COC(=O)[C@H]1CCCCN1[C@@H](C)C#N	105979398	573287638	/nfs/dbraw/zinc/28/76/38/573287638.db2.gz	TWQXTPGJMIRRLR-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CNC(=O)CC1CC(=O)CC(=O)C1	238334504	573287661	/nfs/dbraw/zinc/28/76/61/573287661.db2.gz	VYGLMKRRKNHJCZ-LURJTMIESA-N	0	0	183.207	0.544	10	30		ACEERN
C=C[C@H](O)C/C(C)=N\OC	238334821	573287738	/nfs/dbraw/zinc/28/77/38/573287738.db2.gz	MUPVOZAHJORTOZ-VQKCLUMFSA-N	0	0	143.186	0.946	10	30		ACEERN
O[C@H](CS)C1CC1	258490515	573287809	/nfs/dbraw/zinc/28/78/09/573287809.db2.gz	ZIGZTZMQWGBFHY-RXMQYKEDSA-N	0	0	118.201	0.687	10	30		ACEERN
C=C(CC=O)[C@@H]1CCCS1(=O)=O	258281756	573289530	/nfs/dbraw/zinc/28/95/30/573289530.db2.gz	SPVFFSWUBWKANL-QMMMGPOBSA-N	0	0	188.248	0.709	10	30		ACEERN
C=C1OC[C@@H]2CC(=O)C[C@H]1N2C	238333659	573288523	/nfs/dbraw/zinc/28/85/23/573288523.db2.gz	GLRMMQGSTRHYHB-IONNQARKSA-N	0	0	167.208	0.562	10	30		ACEERN
O=C(c1ccc[nH]1)[C@@H]1CO1	259066961	573288576	/nfs/dbraw/zinc/28/85/76/573288576.db2.gz	DYNLFQOPZAGYLI-LURJTMIESA-N	0	0	137.138	0.596	10	30		ACEERN
Cn1cc(-c2noc(CC#N)n2)cn1	236102908	573288637	/nfs/dbraw/zinc/28/86/37/573288637.db2.gz	JAJKXKZJOHKEJH-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
CNC(=O)/C(=N/N)c1ccccc1	238334548	573288670	/nfs/dbraw/zinc/28/86/70/573288670.db2.gz	VMRAVUCRXMTDLH-XYOKQWHBSA-N	0	0	177.207	0.095	10	30		ACEERN
C[C@H]1CSCC1=Nn1cncn1	388458528	573288704	/nfs/dbraw/zinc/28/87/04/573288704.db2.gz	DYPVPSNEHZDQNL-LURJTMIESA-N	0	0	182.252	0.865	10	30		ACEERN
Cn1cc(CN2CCC[C@@H]2C#N)nn1	236104356	573288746	/nfs/dbraw/zinc/28/87/46/573288746.db2.gz	GMDQTRCMNBMVGI-SECBINFHSA-N	0	0	191.238	0.303	10	30		ACEERN
O=CCc1coc(C[C@@H]2CCOC2)n1	258277198	573288812	/nfs/dbraw/zinc/28/88/12/573288812.db2.gz	YGDNLLBYZCLXLZ-QMMMGPOBSA-N	0	0	195.218	0.995	10	30		ACEERN
CC#CC[C@@H](C[C@H](C)COC)NN	129429462	573288985	/nfs/dbraw/zinc/28/89/85/573288985.db2.gz	VRZAZFHBEBYHRJ-UWVGGRQHSA-N	0	0	184.283	0.904	10	30		ACEERN
O=CCCc1ccc([C@@H](O)CO)cc1	257994106	573289138	/nfs/dbraw/zinc/28/91/38/573289138.db2.gz	FWRGOFLJDVLKRW-NSHDSACASA-N	0	0	194.230	0.844	10	30		ACEERN
CC[S@@](=O)CCNC[C@H](C)C#N	217331079	573289568	/nfs/dbraw/zinc/28/95/68/573289568.db2.gz	VVORHQHZBFTKOT-PRHODGIISA-N	0	0	188.296	0.504	10	30		ACEERN
COC(=O)[C@H]1CCCCN1[C@H](C)C#N	105979401	573289211	/nfs/dbraw/zinc/28/92/11/573289211.db2.gz	TWQXTPGJMIRRLR-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C(CO)[C@@H]1CCCO1	258280081	573289233	/nfs/dbraw/zinc/28/92/33/573289233.db2.gz	SOBKYARYWINSPJ-ZETCQYMHSA-N	0	0	128.171	0.714	10	30		ACEERN
CC#CC[C@H](C[C@H](C)COC)NN	129429694	573289462	/nfs/dbraw/zinc/28/94/62/573289462.db2.gz	VRZAZFHBEBYHRJ-VHSXEESVSA-N	0	0	184.283	0.904	10	30		ACEERN
CC#CCCN[C@@H](C)c1ncn(C)n1	308541690	573289578	/nfs/dbraw/zinc/28/95/78/573289578.db2.gz	UVJSJWXTLLCCAK-VIFPVBQESA-N	0	0	192.266	0.879	10	30		ACEERN
CC#CCCN[C@H](C)c1ncn(C)n1	308541688	573290474	/nfs/dbraw/zinc/29/04/74/573290474.db2.gz	UVJSJWXTLLCCAK-SECBINFHSA-N	0	0	192.266	0.879	10	30		ACEERN
Nc1ccc2cnc(CC=O)n2c1	258279772	573290410	/nfs/dbraw/zinc/29/04/10/573290410.db2.gz	NEYNHDBQKRCGLE-UHFFFAOYSA-N	0	0	175.191	0.658	10	30		ACEERN
CC[S@](=O)CCNC[C@H](C)C#N	217331081	573290992	/nfs/dbraw/zinc/29/09/92/573290992.db2.gz	VVORHQHZBFTKOT-PELKAZGASA-N	0	0	188.296	0.504	10	30		ACEERN
N#CCS(=O)(=O)C1CCC1	259070916	573291180	/nfs/dbraw/zinc/29/11/80/573291180.db2.gz	NHUYAPFVWTWXKQ-UHFFFAOYSA-N	0	0	159.210	0.477	10	30		ACEERN
CNC1=CC(=[NH+]C(C)C)C([O-])=CC1=O	238324948	573291184	/nfs/dbraw/zinc/29/11/84/573291184.db2.gz	PJKMJVQUMDJOJZ-XYOKQWHBSA-N	0	0	194.234	0.964	10	30		ACEERN
CN1C(=O)COc2cc(C#N)ccc21	84768094	573291292	/nfs/dbraw/zinc/29/12/92/573291292.db2.gz	YHNHSXFJJHOQLV-UHFFFAOYSA-N	0	0	188.186	0.913	10	30		ACEERN
COc1ccc(C#N)c(N)c1N	238341059	573292185	/nfs/dbraw/zinc/29/21/85/573292185.db2.gz	QCHMLBAAANGPJP-UHFFFAOYSA-N	0	0	163.180	0.731	10	30		ACEERN
C=C(C[C@H]1CCC[NH2+]1)C(=O)[O-]	258283974	573292355	/nfs/dbraw/zinc/29/23/55/573292355.db2.gz	STGWETBLFWMSMH-SSDOTTSWSA-N	0	0	155.197	0.769	10	30		ACEERN
CC(=O)[C@@]1(C)C(=O)C=C(C)N1C	238325437	573292356	/nfs/dbraw/zinc/29/23/56/573292356.db2.gz	AEJPSQPWUBCVDH-VIFPVBQESA-N	0	0	167.208	0.752	10	30		ACEERN
CC[S@+](C)CC(=O)[O-]	238325077	573292415	/nfs/dbraw/zinc/29/24/15/573292415.db2.gz	YTJLBFKNNVIVRN-MRVPVSSYSA-O	0	0	135.208	0.339	10	30		ACEERN
CCNc1cc(N(C)CC#N)ncn1	258622379	573292507	/nfs/dbraw/zinc/29/25/07/573292507.db2.gz	DBXCYKVLCZHQBR-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
O=CC=C(O)C1CCOCC1	259406463	573292522	/nfs/dbraw/zinc/29/25/22/573292522.db2.gz	SDSSYUARMZBSLZ-UHFFFAOYSA-N	0	0	156.181	0.571	10	30		ACEERN
CC[S@@](=O)CCN[C@@H](C)C#N	217331083	573292529	/nfs/dbraw/zinc/29/25/29/573292529.db2.gz	PQOHIBRWRRQCKW-WRWORJQWSA-N	0	0	174.269	0.257	10	30		ACEERN
CCn1c(C#N)cnc1OC	259407306	573292568	/nfs/dbraw/zinc/29/25/68/573292568.db2.gz	REXRGQMMVDMKRK-UHFFFAOYSA-N	0	0	151.169	0.783	10	30		ACEERN
CO[C@H]1CC(=O)C(CC=O)=C1C	238340453	573292619	/nfs/dbraw/zinc/29/26/19/573292619.db2.gz	NULQVIPVMLNCCT-VIFPVBQESA-N	0	0	168.192	0.880	10	30		ACEERN
CN1C(=O)COc2c(C#N)cccc21	84768099	573292753	/nfs/dbraw/zinc/29/27/53/573292753.db2.gz	STHMNJMRFDQDSD-UHFFFAOYSA-N	0	0	188.186	0.913	10	30		ACEERN
C[C@]1(CCCO)OC[C@@H](CC#N)O1	258621933	573292754	/nfs/dbraw/zinc/29/27/54/573292754.db2.gz	KUZXSGDJZBGFQQ-BDAKNGLRSA-N	0	0	185.223	0.804	10	30		ACEERN
C[N@@H+]1CC[C@@H](C(=O)CCC#N)C1	259070908	573292779	/nfs/dbraw/zinc/29/27/79/573292779.db2.gz	ANKFFKUBRIQSJX-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
CC[S@](=O)CCN[C@@H](C)C#N	217331085	573292932	/nfs/dbraw/zinc/29/29/32/573292932.db2.gz	PQOHIBRWRRQCKW-CPCISQLKSA-N	0	0	174.269	0.257	10	30		ACEERN
C[C@@H](O)CNN=Cc1cscn1	393499122	573292959	/nfs/dbraw/zinc/29/29/59/573292959.db2.gz	XNFMVVSABYBLCP-ZCFIWIBFSA-N	0	0	185.252	0.447	10	30		ACEERN
C=C(C)[C@H](C)N(O)C(=O)NC	238341041	573292987	/nfs/dbraw/zinc/29/29/87/573292987.db2.gz	DBJWGNZRDSAIGH-LURJTMIESA-N	0	0	158.201	0.982	10	30		ACEERN
C=CCNC(=O)NC(=S)OC	238325757	573293120	/nfs/dbraw/zinc/29/31/20/573293120.db2.gz	MDWYKELDXLPSQI-UHFFFAOYSA-N	0	0	174.225	0.403	10	30		ACEERN
C#CCN[C@@H](C(=C)C)C(=O)OC	158916943	573293122	/nfs/dbraw/zinc/29/31/22/573293122.db2.gz	QVDBRSURJGVTAW-QMMMGPOBSA-N	0	0	167.208	0.327	10	30		ACEERN
O=C[C@@H]1Cc2c(O)cccc2N1	257998417	573293250	/nfs/dbraw/zinc/29/32/50/573293250.db2.gz	BVXBSBMDVMKGLT-LURJTMIESA-N	0	0	163.176	0.928	10	30		ACEERN
C=C(C)[C@@H](NCCOC)C(=O)OC	158917978	573293267	/nfs/dbraw/zinc/29/32/67/573293267.db2.gz	HCLRVVQLBWKTBI-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
CC[S@](=O)CCN[C@H](C)C#N	217331090	573293362	/nfs/dbraw/zinc/29/33/62/573293362.db2.gz	PQOHIBRWRRQCKW-HQJQHLMTSA-N	0	0	174.269	0.257	10	30		ACEERN
C#Cc1ccccc1[C@H](O)C(=O)OC	238325506	573293401	/nfs/dbraw/zinc/29/34/01/573293401.db2.gz	QIJUTRDFLUUPJE-JTQLQIEISA-N	0	0	190.198	0.874	10	30		ACEERN
O=S1(=O)C=NC(CS)=C1	257998471	573293410	/nfs/dbraw/zinc/29/34/10/573293410.db2.gz	BXKCTNDJLGYVRF-UHFFFAOYSA-N	0	0	163.223	0.214	10	30		ACEERN
C=C[C@](C)(O)CCC[C@@](C)(O)CO	238447870	573295428	/nfs/dbraw/zinc/29/54/28/573295428.db2.gz	GBVCWCPIBSIBPB-VHSXEESVSA-N	0	0	188.267	0.837	10	30		ACEERN
N#CC(=O)N1CCC(F)(F)CC1	259405010	573293595	/nfs/dbraw/zinc/29/35/95/573293595.db2.gz	HYMKWRLPDBFZTR-UHFFFAOYSA-N	0	0	174.150	0.768	10	30		ACEERN
CN(C)Nc1ccc(C#N)nn1	306895945	573293631	/nfs/dbraw/zinc/29/36/31/573293631.db2.gz	OHXQACBRLUIKER-UHFFFAOYSA-N	0	0	163.184	0.237	10	30		ACEERN
Cc1ncnc2c(C#N)noc12	259403999	573293665	/nfs/dbraw/zinc/29/36/65/573293665.db2.gz	JZSQJSQDLBJWFY-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
Cc1nc2n(c1C#N)CCCN2	259070387	573293743	/nfs/dbraw/zinc/29/37/43/573293743.db2.gz	FHKHFTKAXGZBFU-UHFFFAOYSA-N	0	0	162.196	0.879	10	30		ACEERN
CN[C@@H](C#N)CSC1COC1	86195681	573296392	/nfs/dbraw/zinc/29/63/92/573296392.db2.gz	XVXCMAORVRAOMD-LURJTMIESA-N	0	0	172.253	0.230	10	30		ACEERN
N#Cc1c(CO)ccc2[nH]cnc12	307039791	573295440	/nfs/dbraw/zinc/29/54/40/573295440.db2.gz	KMARRDJULRXBHF-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
COC(=O)c1ccnc(C#N)c1OC	306897721	573295442	/nfs/dbraw/zinc/29/54/42/573295442.db2.gz	UTVBRARZTJJQHV-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C=C(C)[C@H](NCCOC)C(=O)OC	158917827	573295449	/nfs/dbraw/zinc/29/54/49/573295449.db2.gz	HCLRVVQLBWKTBI-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
Cn1ccc(-c2noc(CC#N)n2)n1	236115951	573295452	/nfs/dbraw/zinc/29/54/52/573295452.db2.gz	PBNKZVWWPKGKQV-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
O=CCSC1COC1	86195483	573295464	/nfs/dbraw/zinc/29/54/64/573295464.db2.gz	XEZVCSFPXVPHPU-UHFFFAOYSA-N	0	0	132.184	0.317	10	30		ACEERN
C[N@@H+]1CC[C@H](C(=O)CCC#N)C1	259070912	573295053	/nfs/dbraw/zinc/29/50/53/573295053.db2.gz	ANKFFKUBRIQSJX-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
C[C@]1(CCCO)OC[C@H](CC#N)O1	258621936	573295104	/nfs/dbraw/zinc/29/51/04/573295104.db2.gz	KUZXSGDJZBGFQQ-IUCAKERBSA-N	0	0	185.223	0.804	10	30		ACEERN
CN[C@H](C#N)CSC1COC1	86195680	573295179	/nfs/dbraw/zinc/29/51/79/573295179.db2.gz	XVXCMAORVRAOMD-ZCFIWIBFSA-N	0	0	172.253	0.230	10	30		ACEERN
COCc1cnc(C=NN)s1	393514548	573295244	/nfs/dbraw/zinc/29/52/44/573295244.db2.gz	ZUWOKLZIICUQBH-UHFFFAOYSA-N	0	0	171.225	0.582	10	30		ACEERN
CO[C@H]1CC(=O)C(CCO)=C1C	238340482	573296285	/nfs/dbraw/zinc/29/62/85/573296285.db2.gz	UZPLKXWUFRLZGD-VIFPVBQESA-N	0	0	170.208	0.673	10	30		ACEERN
N#Cc1c(F)cc(C(=O)[O-])cc1C[NH3+]	307040677	573296207	/nfs/dbraw/zinc/29/62/07/573296207.db2.gz	MJMDQJHSOIGPFD-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C[C@@]1(CCCO)OC[C@H](CC#N)O1	258621935	573296301	/nfs/dbraw/zinc/29/63/01/573296301.db2.gz	KUZXSGDJZBGFQQ-DTWKUNHWSA-N	0	0	185.223	0.804	10	30		ACEERN
O=C[C@H]1Cc2c(O)cccc2N1	257998419	573296332	/nfs/dbraw/zinc/29/63/32/573296332.db2.gz	BVXBSBMDVMKGLT-ZCFIWIBFSA-N	0	0	163.176	0.928	10	30		ACEERN
N/C(CCSC1COC1)=N\O	86195252	573296822	/nfs/dbraw/zinc/29/68/22/573296822.db2.gz	CNIWIARPHDVZTB-UHFFFAOYSA-N	0	0	176.241	0.255	10	30		ACEERN
CC[S@@](=O)CCNC[C@@H](C)C#N	217331076	573297666	/nfs/dbraw/zinc/29/76/66/573297666.db2.gz	VVORHQHZBFTKOT-QPUJVOFHSA-N	0	0	188.296	0.504	10	30		ACEERN
N#Cc1ccc(/C=C/N)nc1	306909750	573297670	/nfs/dbraw/zinc/29/76/70/573297670.db2.gz	PAOVRONOFMTCHC-ONEGZZNKSA-N	0	0	145.165	0.883	10	30		ACEERN
N#Cc1[nH]c(=S)ccc1O	307032576	573297100	/nfs/dbraw/zinc/29/71/00/573297100.db2.gz	QAUWOSRZBVVMFF-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
CO[C@@H]1C[C@H](CC=O)CO1	238335555	573297132	/nfs/dbraw/zinc/29/71/32/573297132.db2.gz	RZMCFIFGQVUVRP-BQBZGAKWSA-N	0	0	144.170	0.584	10	30		ACEERN
CN1C=CC(=O)CCC1	238336309	573297290	/nfs/dbraw/zinc/29/72/90/573297290.db2.gz	NPEBMOZLSFKEQJ-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
C=C(C[C@@H]1CCC[NH2+]1)C(=O)[O-]	258283975	573297401	/nfs/dbraw/zinc/29/74/01/573297401.db2.gz	STGWETBLFWMSMH-ZETCQYMHSA-N	0	0	155.197	0.769	10	30		ACEERN
N#CCC(=O)NCCc1cc[nH]c1	258622913	573297421	/nfs/dbraw/zinc/29/74/21/573297421.db2.gz	CMWWPCJRJKXNBG-UHFFFAOYSA-N	0	0	177.207	0.587	10	30		ACEERN
CONC(C)=NC(=O)OC	238335750	573297453	/nfs/dbraw/zinc/29/74/53/573297453.db2.gz	NKWZNMRGVONCTM-UHFFFAOYSA-N	0	0	146.146	0.322	10	30		ACEERN
CN1CC[C@H]2C[C@@H](O)C(=O)C=C21	238336844	573297497	/nfs/dbraw/zinc/29/74/97/573297497.db2.gz	GFFGJCCQYYXUHU-POYBYMJQSA-N	0	0	167.208	0.156	10	30		ACEERN
C=CC(=O)CNC(=O)OCC	257998785	573297534	/nfs/dbraw/zinc/29/75/34/573297534.db2.gz	LOWATFLCKQELKZ-UHFFFAOYSA-N	0	0	157.169	0.488	10	30		ACEERN
N#Cc1cccc(C#N)c1NN	307040278	573297633	/nfs/dbraw/zinc/29/76/33/573297633.db2.gz	MBFZGCJZYXATLV-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
N#CC1(C2CCOCC2)COC1	259076140	573300664	/nfs/dbraw/zinc/30/06/64/573300664.db2.gz	CPKNTQRWTWWSLC-UHFFFAOYSA-N	0	0	167.208	0.953	10	30		ACEERN
C=C[C@]12CC[C@](O)(O1)[C@H](O)C[C@@H]2C	197280768	573299664	/nfs/dbraw/zinc/29/96/64/573299664.db2.gz	NCYPUGKFIJHPJS-JLIMGVALSA-N	0	0	184.235	0.811	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)C(F)F	236129943	573299903	/nfs/dbraw/zinc/29/99/03/573299903.db2.gz	LGCPKPLDNGIVMO-YFKPBYRVSA-N	0	0	174.150	0.766	10	30		ACEERN
C#Cc1ccnc(C(=O)NC)c1	238336939	573300033	/nfs/dbraw/zinc/30/00/33/573300033.db2.gz	TUCNUQMJASXSGF-UHFFFAOYSA-N	0	0	160.176	0.423	10	30		ACEERN
Cn1nnc(CC2(C#N)CCC2)n1	236122260	573300179	/nfs/dbraw/zinc/30/01/79/573300179.db2.gz	DBNOURRDAADXHL-UHFFFAOYSA-N	0	0	177.211	0.446	10	30		ACEERN
C=CCn1cc2c(=O)[nH]cnc2n1	117964652	573300213	/nfs/dbraw/zinc/30/02/13/573300213.db2.gz	ATJUMXHEHOQWEJ-UHFFFAOYSA-N	0	0	176.179	0.306	10	30		ACEERN
CC[C@H]1CN(CC#N)C(=O)N1C	259605759	573300243	/nfs/dbraw/zinc/30/02/43/573300243.db2.gz	WUMOYMWAXQEAOY-ZETCQYMHSA-N	0	0	167.212	0.656	10	30		ACEERN
O=CCc1ncc2ccc(O)cn12	258285763	573302096	/nfs/dbraw/zinc/30/20/96/573302096.db2.gz	NNSMNGPBOVDJOC-UHFFFAOYSA-N	0	0	176.175	0.781	10	30		ACEERN
CO/N=C1/CCCC[C@H]1O	238336280	573300308	/nfs/dbraw/zinc/30/03/08/573300308.db2.gz	QYNCJJSDPJWRQT-QHRPWQPMSA-N	0	0	143.186	0.924	10	30		ACEERN
CC(C)CNC(=O)NC(=O)CS	223659873	573300385	/nfs/dbraw/zinc/30/03/85/573300385.db2.gz	MEARHLKBUUSEGA-UHFFFAOYSA-N	0	0	190.268	0.398	10	30		ACEERN
CO[C@@H]1C[C@H](C=O)CO1	238335466	573300525	/nfs/dbraw/zinc/30/05/25/573300525.db2.gz	GPBISXNOOOPDIB-RITPCOANSA-N	0	0	130.143	0.194	10	30		ACEERN
Cc1cnc(=O)n(CCC[C@@H]2CO2)c1	308547672	573300950	/nfs/dbraw/zinc/30/09/50/573300950.db2.gz	WHDLZGCCYSKAMZ-SECBINFHSA-N	0	0	194.234	0.731	10	30		ACEERN
Cn1nnc(CC2(C#N)CCCC2)n1	236122276	573300976	/nfs/dbraw/zinc/30/09/76/573300976.db2.gz	YWBSCDCWKJUCFC-UHFFFAOYSA-N	0	0	191.238	0.837	10	30		ACEERN
O=CC[C@@H]1CCOCCO1	257993399	573301070	/nfs/dbraw/zinc/30/10/70/573301070.db2.gz	KXWYKOZVUOUYOU-SSDOTTSWSA-N	0	0	144.170	0.381	10	30		ACEERN
CC[C@H](C#N)NCC[S@](=O)CC	217331790	573301087	/nfs/dbraw/zinc/30/10/87/573301087.db2.gz	VDARRGQYBYTPKM-PRHODGIISA-N	0	0	188.296	0.647	10	30		ACEERN
N#CC1(C(=O)C2CCOCC2)COC1	259073106	573301102	/nfs/dbraw/zinc/30/11/02/573301102.db2.gz	HFIBRGSOBZDQOF-UHFFFAOYSA-N	0	0	195.218	0.522	10	30		ACEERN
Cc1nn(C)c(N2CCCN2)c1C#N	306909389	573301251	/nfs/dbraw/zinc/30/12/51/573301251.db2.gz	OVUPNMNADCIYQP-UHFFFAOYSA-N	0	0	191.238	0.315	10	30		ACEERN
COC(=O)Cc1cnc(C)c(C#N)c1	306905959	573301684	/nfs/dbraw/zinc/30/16/84/573301684.db2.gz	XYFDEHAUISHLOD-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
Cn1nnc(CC2=CC(=O)CCC2)n1	236123581	573302022	/nfs/dbraw/zinc/30/20/22/573302022.db2.gz	FEOHOZMBYMIAMV-UHFFFAOYSA-N	0	0	192.222	0.432	10	30		ACEERN
C#Cc1c(CO)ccnc1C	209767540	573303623	/nfs/dbraw/zinc/30/36/23/573303623.db2.gz	FSOZVRPSEJHAFX-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
N#Cc1nc(CCO)n2c1CCCC2	259409904	573303645	/nfs/dbraw/zinc/30/36/45/573303645.db2.gz	KWIVBRYIMYLHCR-UHFFFAOYSA-N	0	0	191.234	0.626	10	30		ACEERN
C=CCS[C@@H](CO)COC	238353786	573304630	/nfs/dbraw/zinc/30/46/30/573304630.db2.gz	XAYWWRKCJRAIBC-ZETCQYMHSA-N	0	0	162.254	0.913	10	30		ACEERN
CNc1cccc(CC=O)n1	238338665	573303689	/nfs/dbraw/zinc/30/36/89/573303689.db2.gz	GHDBNEALIPDJID-UHFFFAOYSA-N	0	0	150.181	0.865	10	30		ACEERN
C[C@H]1SCCC1=NN	393898559	573303724	/nfs/dbraw/zinc/30/37/24/573303724.db2.gz	AEUMZSGFSMCJPC-SCSAIBSYSA-N	0	0	130.216	0.827	10	30		ACEERN
C=CCN1CCC[C@@]([NH3+])(C(=O)[O-])C1	259410151	573303765	/nfs/dbraw/zinc/30/37/65/573303765.db2.gz	SEWUBBQVSOQWCM-VIFPVBQESA-N	0	0	184.239	0.050	10	30		ACEERN
CC[C@@H](C#N)NCC[S@@](=O)CC	217331785	573303798	/nfs/dbraw/zinc/30/37/98/573303798.db2.gz	VDARRGQYBYTPKM-UFBFGSQYSA-N	0	0	188.296	0.647	10	30		ACEERN
N#Cc1cc([C@@H](O)c2ccco2)[nH]n1	259409742	573303852	/nfs/dbraw/zinc/30/38/52/573303852.db2.gz	HRIJHBCWJXGQDI-SECBINFHSA-N	0	0	189.174	0.956	10	30		ACEERN
C=C[C@]1(CC[C@H]2O[C@]2(C)CO)CO1	393583122	573303868	/nfs/dbraw/zinc/30/38/68/573303868.db2.gz	LTENLTBFRLKDKT-BBBLOLIVSA-N	0	0	184.235	0.871	10	30		ACEERN
Cc1cnc(=O)n(CCC[C@H]2CO2)c1	308547673	573303939	/nfs/dbraw/zinc/30/39/39/573303939.db2.gz	WHDLZGCCYSKAMZ-VIFPVBQESA-N	0	0	194.234	0.731	10	30		ACEERN
CO[C@H]1C=CC(=O)C=C[C@@H]1O	238338984	573303948	/nfs/dbraw/zinc/30/39/48/573303948.db2.gz	VVGBQSGKOSLPNG-YUMQZZPRSA-N	0	0	154.165	0.057	10	30		ACEERN
C#CC[C@H](NN)c1ccc(OC)nc1	308547653	573304039	/nfs/dbraw/zinc/30/40/39/573304039.db2.gz	WGHKYYMEAAJRND-VIFPVBQESA-N	0	0	191.234	0.618	10	30		ACEERN
C#CCCNC(=O)NCCOCC	393583761	573304081	/nfs/dbraw/zinc/30/40/81/573304081.db2.gz	MYUBBSXRKMPHPR-UHFFFAOYSA-N	0	0	184.239	0.345	10	30		ACEERN
CO[C@H]1C=C(Cl)C(=O)[C@@H]1O	238338874	573304107	/nfs/dbraw/zinc/30/41/07/573304107.db2.gz	XAIDFYFXKRRQQF-UJURSFKZSA-N	0	0	162.572	0.068	10	30		ACEERN
C=C(Cl)[C@H](O)CC(=O)OC	238338780	573304116	/nfs/dbraw/zinc/30/41/16/573304116.db2.gz	JMFLLNKZMIMYES-RXMQYKEDSA-N	0	0	164.588	0.663	10	30		ACEERN
C=C[C@]1(CC[C@H]2O[C@@]2(C)CO)CO1	393583123	573304220	/nfs/dbraw/zinc/30/42/20/573304220.db2.gz	LTENLTBFRLKDKT-UTLUCORTSA-N	0	0	184.235	0.871	10	30		ACEERN
C#CC[C@@H](O)CCCOCOC	238341557	573304539	/nfs/dbraw/zinc/30/45/39/573304539.db2.gz	NTUKWTAUJHROAC-SECBINFHSA-N	0	0	172.224	0.771	10	30		ACEERN
CO[C@@H]1OCCC(=O)C1=O	238340861	573304564	/nfs/dbraw/zinc/30/45/64/573304564.db2.gz	ZLYHXCJQGOEMQG-ZCFIWIBFSA-N	0	0	144.126	0.000	10	30		ACEERN
CC[C@@H](C#N)NCC[S@](=O)CC	217331789	573304644	/nfs/dbraw/zinc/30/46/44/573304644.db2.gz	VDARRGQYBYTPKM-QPUJVOFHSA-N	0	0	188.296	0.647	10	30		ACEERN
C=CCOCCNc1nn(C)cc1N	308544459	573304927	/nfs/dbraw/zinc/30/49/27/573304927.db2.gz	NQLSMTOZLXISHT-UHFFFAOYSA-N	0	0	196.254	0.617	10	30		ACEERN
COC[C@]1(CO)CC(=O)C=C(C)C1	238340938	573304991	/nfs/dbraw/zinc/30/49/91/573304991.db2.gz	QDLVYYLFUNTYSX-JTQLQIEISA-N	0	0	184.235	0.921	10	30		ACEERN
C=CCNC(=O)ON=C(C#N)N(C)C	308343200	573305110	/nfs/dbraw/zinc/30/51/10/573305110.db2.gz	RJKWKXXZSCUCKV-UHFFFAOYSA-N	0	0	196.210	0.297	10	30		ACEERN
C#C[C@@H](O)c1nc(C(=O)OC)cs1	238340669	573305345	/nfs/dbraw/zinc/30/53/45/573305345.db2.gz	MRUJNNQFUCPTBP-ZCFIWIBFSA-N	0	0	197.215	0.596	10	30		ACEERN
N#Cc1cc(N)n(-c2ccccn2)n1	259606335	573305434	/nfs/dbraw/zinc/30/54/34/573305434.db2.gz	FNZXQZNIZSTADK-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
CO[C@@H]1OC=C[C@@H]1CC=O	238340587	573305462	/nfs/dbraw/zinc/30/54/62/573305462.db2.gz	GDYVUVGWIXWANO-NKWVEPMBSA-N	0	0	142.154	0.708	10	30		ACEERN
Cc1nc(C#N)c2c(n1)CCNC2	258625408	573305573	/nfs/dbraw/zinc/30/55/73/573305573.db2.gz	POYUOSJCFCISJP-UHFFFAOYSA-N	0	0	174.207	0.302	10	30		ACEERN
N#Cc1cc([C@H](O)c2ccco2)[nH]n1	259409746	573305624	/nfs/dbraw/zinc/30/56/24/573305624.db2.gz	HRIJHBCWJXGQDI-VIFPVBQESA-N	0	0	189.174	0.956	10	30		ACEERN
C=C[C@]1(CC[C@@H]2O[C@]2(C)CO)CO1	393583121	573305630	/nfs/dbraw/zinc/30/56/30/573305630.db2.gz	LTENLTBFRLKDKT-AEJSXWLSSA-N	0	0	184.235	0.871	10	30		ACEERN
C=C1C(=O)[C@@H](C)C[C@@H]1C(=O)OC	238340956	573306353	/nfs/dbraw/zinc/30/63/53/573306353.db2.gz	NCPKZJIFWTZZNJ-FSPLSTOPSA-N	0	0	168.192	0.941	10	30		ACEERN
N#CC1(C(=O)c2ccc[nH]2)COC1	259078820	573306491	/nfs/dbraw/zinc/30/64/91/573306491.db2.gz	HUUKGJRNNVVLHD-UHFFFAOYSA-N	0	0	176.175	0.738	10	30		ACEERN
C=C=CC(=O)COCOC	238340711	573306582	/nfs/dbraw/zinc/30/65/82/573306582.db2.gz	VCLKXAJMGTXACW-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
C=CC[C@](CO)(CCO)[C@H](C)O	211962861	573306590	/nfs/dbraw/zinc/30/65/90/573306590.db2.gz	RJTAETBIGFQKFY-DTWKUNHWSA-N	0	0	174.240	0.304	10	30		ACEERN
C#CCCOC(=O)C[C@@H](O)C(C)C	308343389	573306625	/nfs/dbraw/zinc/30/66/25/573306625.db2.gz	SJGFWGVRJJDHRC-SECBINFHSA-N	0	0	184.235	0.960	10	30		ACEERN
N#C[C@@H](Cn1cncn1)C(F)(F)F	236137509	573306669	/nfs/dbraw/zinc/30/66/69/573306669.db2.gz	KGHYFXMFYQZLOG-YFKPBYRVSA-N	0	0	190.128	0.980	10	30		ACEERN
C[C@H](CC(N)=NO)NC(=O)C1(C)CC1	308545151	573306714	/nfs/dbraw/zinc/30/67/14/573306714.db2.gz	PHTWYMGNLPTOGQ-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
C=C[C@H]1CC(=O)C[C@H](OC)O1	238340980	573306720	/nfs/dbraw/zinc/30/67/20/573306720.db2.gz	RXKOUDBSWBDAPA-JGVFFNPUSA-N	0	0	156.181	0.893	10	30		ACEERN
Cc1ncoc1C(=O)C#N	259606395	573306736	/nfs/dbraw/zinc/30/67/36/573306736.db2.gz	DKUCVKOFHSMOKH-UHFFFAOYSA-N	0	0	136.110	0.689	10	30		ACEERN
C=CCNC(=O)CC(=O)N1CCCC1	243136709	573307002	/nfs/dbraw/zinc/30/70/02/573307002.db2.gz	JLJPWVLQCVMHFQ-UHFFFAOYSA-N	0	0	196.250	0.301	10	30		ACEERN
CO[C@H]1CC(=O)C=C[C@H]1CO	238340592	573307089	/nfs/dbraw/zinc/30/70/89/573307089.db2.gz	CKRQPXPEIYQVIY-XPUUQOCRSA-N	0	0	156.181	0.139	10	30		ACEERN
C[C@H](C#N)CC(=O)N(C)CCC#N	393583099	573307206	/nfs/dbraw/zinc/30/72/06/573307206.db2.gz	LMSMOWXVNQYKKK-QMMMGPOBSA-N	0	0	179.223	0.908	10	30		ACEERN
C=CCCCNC(=O)c1c[nH]nc1N	308548586	573307286	/nfs/dbraw/zinc/30/72/86/573307286.db2.gz	OWMOYBCJWYQRQI-UHFFFAOYSA-N	0	0	194.238	0.688	10	30		ACEERN
NC(=CC(=O)c1ccccc1)CO	223981770	573307995	/nfs/dbraw/zinc/30/79/95/573307995.db2.gz	SBQCDXWWONSWDB-RMKNXTFCSA-N	0	0	177.203	0.704	10	30		ACEERN
C=CCn1c(CC2CC2)noc1=O	308343030	573307507	/nfs/dbraw/zinc/30/75/07/573307507.db2.gz	SGJWTVKUTZVCHW-UHFFFAOYSA-N	0	0	180.207	0.975	10	30		ACEERN
N#Cc1cnc2c(n1)CCS2	259606291	573307790	/nfs/dbraw/zinc/30/77/90/573307790.db2.gz	DGZWLOOEHOSHCC-UHFFFAOYSA-N	0	0	163.205	0.996	10	30		ACEERN
C[C@@H](C#N)CC(=O)N(C)CCC#N	393583098	573307797	/nfs/dbraw/zinc/30/77/97/573307797.db2.gz	LMSMOWXVNQYKKK-MRVPVSSYSA-N	0	0	179.223	0.908	10	30		ACEERN
C=C[C@@H]1CC(=O)C[C@H](OC)O1	238340845	573307806	/nfs/dbraw/zinc/30/78/06/573307806.db2.gz	RXKOUDBSWBDAPA-HTQZYQBOSA-N	0	0	156.181	0.893	10	30		ACEERN
CO[C@@H]1OCC(=O)C=C1C	238340706	573307821	/nfs/dbraw/zinc/30/78/21/573307821.db2.gz	OXTLOLMJVAAONT-SSDOTTSWSA-N	0	0	142.154	0.505	10	30		ACEERN
C=C(CC(=O)[O-])C[NH+](C)C	258253176	573307877	/nfs/dbraw/zinc/30/78/77/573307877.db2.gz	QVADNTYHGASEOM-UHFFFAOYSA-N	0	0	143.186	0.579	10	30		ACEERN
C[N@@H+]1CCC[C@H]1C#CCO	258253145	573308706	/nfs/dbraw/zinc/30/87/06/573308706.db2.gz	QTZIUAYTBMXZIM-QMMMGPOBSA-N	0	0	139.198	0.076	10	30		ACEERN
CCn1c(C)nnc1CN(C)CC=O	714669564	573308765	/nfs/dbraw/zinc/30/87/65/573308765.db2.gz	LYMIJYORMJGVPN-UHFFFAOYSA-N	0	0	196.254	0.237	10	30		ACEERN
O=C(/C=C/c1ccc(O)c(O)c1)NO	40504567	573308840	/nfs/dbraw/zinc/30/88/40/573308840.db2.gz	NNHHVITYZMHGMN-DUXPYHPUSA-N	0	0	195.174	0.616	10	30		ACEERN
N#Cc1[nH]cc2c1NC(=O)CN2	259412033	573309040	/nfs/dbraw/zinc/30/90/40/573309040.db2.gz	RMKRRCYGDFDXTG-UHFFFAOYSA-N	0	0	162.152	0.250	10	30		ACEERN
C#CC[C@H](CC)NC(=O)CNC(C)=O	126067443	573309053	/nfs/dbraw/zinc/30/90/53/573309053.db2.gz	DBQLOFHVHREPKD-VIFPVBQESA-N	0	0	196.250	0.041	10	30		ACEERN
CO[C@@H]1O[C@@H](C=O)CC[C@@H]1C	238345273	573309065	/nfs/dbraw/zinc/30/90/65/573309065.db2.gz	VFHGQHVMVJTPBQ-XLPZGREQSA-N	0	0	158.197	0.973	10	30		ACEERN
N#Cc1cnccc1NC1CC(O)C1	306918065	573309119	/nfs/dbraw/zinc/30/91/19/573309119.db2.gz	YXUHALHTOVHMIT-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CC#CCNC(=O)CCOC(C)=O	308343773	573309191	/nfs/dbraw/zinc/30/91/91/573309191.db2.gz	SPJDSDABNFNJHN-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
COC(=O)C[C@@H]1C[C@H]1C=O	238345805	573309654	/nfs/dbraw/zinc/30/96/54/573309654.db2.gz	DPKJIIZRAUQZMH-WDSKDSINSA-N	0	0	142.154	0.385	10	30		ACEERN
COC(=O)[C@H]1NCC2=C(C)C(=O)C[C@@H]21	238346497	573311551	/nfs/dbraw/zinc/31/15/51/573311551.db2.gz	AXWSDECSTVAFDF-RCOVLWMOSA-N	0	0	195.218	0.037	10	30		ACEERN
COC(=O)[C@H]1NC=C(C(C)=O)[C@@H]1C	238346272	573310454	/nfs/dbraw/zinc/31/04/54/573310454.db2.gz	NGYIRVVVPOXDOQ-XNCJUZBTSA-N	0	0	183.207	0.240	10	30		ACEERN
CCc1cc(CC)n(C/C(N)=N/O)n1	132502289	573310578	/nfs/dbraw/zinc/31/05/78/573310578.db2.gz	ANOBFZOBEYSPJY-UHFFFAOYSA-N	0	0	196.254	0.754	10	30		ACEERN
COCO[C@@H](C)[C@H](C)C=O	238346427	573310741	/nfs/dbraw/zinc/31/07/41/573310741.db2.gz	LOEYBPGETNMIDD-RQJHMYQMSA-N	0	0	146.186	0.830	10	30		ACEERN
N#Cc1ccc(-c2cc(=O)[nH][nH]2)cc1	157403159	573310870	/nfs/dbraw/zinc/31/08/70/573310870.db2.gz	DNQFPRUASKHKLR-UHFFFAOYSA-N	0	0	185.186	0.782	10	30		ACEERN
N#Cc1cn(-c2cccnc2)nc1N	307059734	573310877	/nfs/dbraw/zinc/31/08/77/573310877.db2.gz	IOKWGVCPEJXQGP-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
COC(=O)/C=C/C#C[C@H](C)O	238344795	573310954	/nfs/dbraw/zinc/31/09/54/573310954.db2.gz	XITCNEIANOOORH-KNIZRNDPSA-N	0	0	154.165	0.100	10	30		ACEERN
CN(C)Nc1ccncc1C#N	306917804	573310993	/nfs/dbraw/zinc/31/09/93/573310993.db2.gz	YKRDDCIBZZXZEU-UHFFFAOYSA-N	0	0	162.196	0.842	10	30		ACEERN
COC(=O)C[C@@H]1C[C@@H]1C=O	238345388	573311014	/nfs/dbraw/zinc/31/10/14/573311014.db2.gz	DPKJIIZRAUQZMH-NTSWFWBYSA-N	0	0	142.154	0.385	10	30		ACEERN
CN(CC1(C#N)COC1)c1cc[nH]c1	259080686	573311029	/nfs/dbraw/zinc/31/10/29/573311029.db2.gz	VFXXWCYXFIZGFV-UHFFFAOYSA-N	0	0	191.234	0.991	10	30		ACEERN
COC(=O)[C@H]1NCC2=C(C)C(=O)C[C@H]21	238346486	573311247	/nfs/dbraw/zinc/31/12/47/573311247.db2.gz	AXWSDECSTVAFDF-MUWHJKNJSA-N	0	0	195.218	0.037	10	30		ACEERN
O=CC#C[C@@H]1CCCO1	258253178	573311273	/nfs/dbraw/zinc/31/12/73/573311273.db2.gz	QVAMYXBSCNSETG-SSDOTTSWSA-N	0	0	124.139	0.368	10	30		ACEERN
CNC(=O)C1N=CN=C1N=[N+]=[N-]	238346370	573311426	/nfs/dbraw/zinc/31/14/26/573311426.db2.gz	QPFCHYOZVVBLNB-UHFFFAOYSA-N	0	0	166.144	0.711	10	30		ACEERN
C#Cc1cc(CO)ncc1C	209761243	573311491	/nfs/dbraw/zinc/31/14/91/573311491.db2.gz	BXMCKAGVGKJKJE-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C#Cc1cc(CO)c(C)cn1	209760637	573311500	/nfs/dbraw/zinc/31/15/00/573311500.db2.gz	IVOFSVSAAJYPKR-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
CCc1cc[n+](CC(=O)[O-])cc1	238345520	573311542	/nfs/dbraw/zinc/31/15/42/573311542.db2.gz	OZNHLIFYQMOHDB-UHFFFAOYSA-O	0	0	166.200	0.621	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1OCC[C@H]1C	132520806	573311586	/nfs/dbraw/zinc/31/15/86/573311586.db2.gz	IKQMGJZHIWFEGN-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
CN[C@@H](C=O)c1ccc(O)c(O)c1	238344791	573311617	/nfs/dbraw/zinc/31/16/17/573311617.db2.gz	PXQGYHNLEGAVFL-ZETCQYMHSA-N	0	0	181.191	0.557	10	30		ACEERN
N#C[C@H]1C[C@@H]1c1ncno1	236153470	573311637	/nfs/dbraw/zinc/31/16/37/573311637.db2.gz	WWRWAIDOCCPTII-UHNVWZDZSA-N	0	0	135.126	0.697	10	30		ACEERN
CNc1cnc(C#N)c(C#N)n1	238345639	573311698	/nfs/dbraw/zinc/31/16/98/573311698.db2.gz	ZGJMATAUWFQDNF-UHFFFAOYSA-N	0	0	159.152	0.262	10	30		ACEERN
C#Cc1ccc(CO)c(C)n1	209763747	573312587	/nfs/dbraw/zinc/31/25/87/573312587.db2.gz	UEFSQXXAUPVFQR-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
COc1c(C#N)ccccc1=O	238344938	573312539	/nfs/dbraw/zinc/31/25/39/573312539.db2.gz	UVOZJMRGUAACFZ-UHFFFAOYSA-N	0	0	161.160	0.927	10	30		ACEERN
C#Cc1cc(N)ncc1C	209761720	573312555	/nfs/dbraw/zinc/31/25/55/573312555.db2.gz	IAJQSMXDPGVBIR-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C[C@@H](O)CCC(=O)NCC(C)(C)C#N	129385172	573315346	/nfs/dbraw/zinc/31/53/46/573315346.db2.gz	XZMFYQSXSMJOCB-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
CNC(=O)Nc1[nH]cnc1C#N	238350650	573315841	/nfs/dbraw/zinc/31/58/41/573315841.db2.gz	MKKGEDOYJXTUFO-UHFFFAOYSA-N	0	0	165.156	0.033	10	30		ACEERN
COc1cc(C)n2ncc(C#N)c2n1	238351908	573315335	/nfs/dbraw/zinc/31/53/35/573315335.db2.gz	JWQKDYQXJUOKBW-UHFFFAOYSA-N	0	0	188.190	0.918	10	30		ACEERN
C[N@@H+]1CCC[C@@H]1C#CCO	258253144	573315148	/nfs/dbraw/zinc/31/51/48/573315148.db2.gz	QTZIUAYTBMXZIM-MRVPVSSYSA-N	0	0	139.198	0.076	10	30		ACEERN
CC[C@H](C#N)NC1(CO)CCC1	129484850	573315180	/nfs/dbraw/zinc/31/51/80/573315180.db2.gz	DDMYLAYOEMQBLA-MRVPVSSYSA-N	0	0	168.240	0.793	10	30		ACEERN
CNC(=O)Nc1c(C#N)ncn1C	238350691	573315291	/nfs/dbraw/zinc/31/52/91/573315291.db2.gz	UGWAWKSQFDAXCL-UHFFFAOYSA-N	0	0	179.183	0.043	10	30		ACEERN
N#Cc1cnc2c(c1C#N)COCC2	259414417	573315385	/nfs/dbraw/zinc/31/53/85/573315385.db2.gz	RTNKXBKLMUTLBY-UHFFFAOYSA-N	0	0	185.186	0.898	10	30		ACEERN
C[C@H]1CC(C(=O)NCC#N)C[C@H](C)O1	259608020	573315414	/nfs/dbraw/zinc/31/54/14/573315414.db2.gz	IIMNKPXUWJQIRJ-YUMQZZPRSA-N	0	0	196.250	0.830	10	30		ACEERN
O=CC[C@H]1CC=C[C@H]1O	224011738	573315418	/nfs/dbraw/zinc/31/54/18/573315418.db2.gz	QVNUECSBGJGDNB-RNFRBKRXSA-N	0	0	126.155	0.512	10	30		ACEERN
C=CC[C@H](C=O)OCOC	238352126	573315451	/nfs/dbraw/zinc/31/54/51/573315451.db2.gz	ZXFBUDUCFAXWSN-SSDOTTSWSA-N	0	0	144.170	0.751	10	30		ACEERN
Cc1ncn(-c2cn[nH]c2)c1C#N	74309755	573315510	/nfs/dbraw/zinc/31/55/10/573315510.db2.gz	WCLLTHLNZFKVSI-UHFFFAOYSA-N	0	0	173.179	0.776	10	30		ACEERN
C=C[C@@H]1C=CC(=O)N[C@H]1C(=O)OC	238352102	573315591	/nfs/dbraw/zinc/31/55/91/573315591.db2.gz	FWZLRXORWWUYOE-HTRCEHHLSA-N	0	0	181.191	0.016	10	30		ACEERN
CN1CC[C@H](C#N)OC1=O	259414585	573315609	/nfs/dbraw/zinc/31/56/09/573315609.db2.gz	SOEFJMIAEWCKIK-RXMQYKEDSA-N	0	0	140.142	0.351	10	30		ACEERN
COCO[C@H](C)[C@@H](C)C=O	238351437	573315639	/nfs/dbraw/zinc/31/56/39/573315639.db2.gz	LOEYBPGETNMIDD-NKWVEPMBSA-N	0	0	146.186	0.830	10	30		ACEERN
N#Cc1nc2ccc(C(N)=O)cc2o1	306920350	573315649	/nfs/dbraw/zinc/31/56/49/573315649.db2.gz	MDOMEYQFTBXGOJ-UHFFFAOYSA-N	0	0	187.158	0.798	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N1CCCO1	308348147	573318818	/nfs/dbraw/zinc/31/88/18/573318818.db2.gz	WTEIAYWPZQBJRF-QMMMGPOBSA-N	0	0	185.223	0.741	10	30		ACEERN
N#Cc1cccc(NN)c1C=O	307057316	573316026	/nfs/dbraw/zinc/31/60/26/573316026.db2.gz	YDPUPUUBBWKROP-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
C=CCN1CCOC[C@@H]1CCO	259414583	573316110	/nfs/dbraw/zinc/31/61/10/573316110.db2.gz	SOCSLUHMSNHDHD-VIFPVBQESA-N	0	0	171.240	0.256	10	30		ACEERN
N#Cc1cccn1CC1(CO)COC1	306254448	573316118	/nfs/dbraw/zinc/31/61/18/573316118.db2.gz	OBASDSUPKUCLQE-UHFFFAOYSA-N	0	0	192.218	0.369	10	30		ACEERN
Cc1oncc1[C@H](O)CN(C)CC#N	259608143	573316140	/nfs/dbraw/zinc/31/61/40/573316140.db2.gz	GMFFJIWSZCNJPA-SECBINFHSA-N	0	0	195.222	0.472	10	30		ACEERN
COc1cncc([C@H](O)C=O)c1	124076322	573316205	/nfs/dbraw/zinc/31/62/05/573316205.db2.gz	CBVJYPQVBHLQJK-MRVPVSSYSA-N	0	0	167.164	0.323	10	30		ACEERN
CC#CC[C@@H](CCSC)NN	129381974	573316964	/nfs/dbraw/zinc/31/69/64/573316964.db2.gz	AMNHEAJTRQBQSH-QMMMGPOBSA-N	0	0	172.297	0.985	10	30		ACEERN
CCOc1cnn(CC[C@H](N)C#N)c1	308551252	573316382	/nfs/dbraw/zinc/31/63/82/573316382.db2.gz	QFEIMASTLKIOFF-QMMMGPOBSA-N	0	0	194.238	0.523	10	30		ACEERN
N#CCc1cc(-c2c[nH]cn2)n[nH]1	74309753	573316403	/nfs/dbraw/zinc/31/64/03/573316403.db2.gz	UOQQJCWXCKMEOY-UHFFFAOYSA-N	0	0	173.179	0.866	10	30		ACEERN
COC(=O)NCC(C)(C)/C(N)=N/O	129368181	573316439	/nfs/dbraw/zinc/31/64/39/573316439.db2.gz	OSNGSIBOEBCHIP-UHFFFAOYSA-N	0	0	189.215	0.115	10	30		ACEERN
CON(C)c1nc(N)cc(C)c1C#N	238350884	573316564	/nfs/dbraw/zinc/31/65/64/573316564.db2.gz	NTMXYXJXQLLFJU-UHFFFAOYSA-N	0	0	192.222	0.842	10	30		ACEERN
CN(CC=O)C(=O)[C@@H]1CC=CCC1	714669621	573316647	/nfs/dbraw/zinc/31/66/47/573316647.db2.gz	MERPNAQZZKOIEM-SECBINFHSA-N	0	0	181.235	1.000	10	30		ACEERN
N#Cc1ccc(=S)[nH]c1N	306603782	573316648	/nfs/dbraw/zinc/31/66/48/573316648.db2.gz	MZCDILKJARJQMU-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
O=CC[C@H]1CC=C[C@@H]1O	224011684	573316665	/nfs/dbraw/zinc/31/66/65/573316665.db2.gz	QVNUECSBGJGDNB-RQJHMYQMSA-N	0	0	126.155	0.512	10	30		ACEERN
COc1cncc([C@@H](O)C=O)c1	124076503	573316688	/nfs/dbraw/zinc/31/66/88/573316688.db2.gz	CBVJYPQVBHLQJK-QMMMGPOBSA-N	0	0	167.164	0.323	10	30		ACEERN
CC(C)[C@@H](C)NC(=O)CNCCC#N	308551437	573316691	/nfs/dbraw/zinc/31/66/91/573316691.db2.gz	XOAPQUYUVYWHEG-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
C[C@H]1C[C@H](C(=O)NCC#N)C[C@@H](C)O1	259608013	573316713	/nfs/dbraw/zinc/31/67/13/573316713.db2.gz	IIMNKPXUWJQIRJ-AYMMMOKOSA-N	0	0	196.250	0.830	10	30		ACEERN
COCO[C@@H](C=O)CF	238352504	573316903	/nfs/dbraw/zinc/31/69/03/573316903.db2.gz	RHNIAXYBUPGBQZ-RXMQYKEDSA-N	0	0	136.122	0.144	10	30		ACEERN
C=C1C(=O)C[C@@H](O)[C@]1(C)OCOC	238350813	573316780	/nfs/dbraw/zinc/31/67/80/573316780.db2.gz	BSCVDRCYVYJGKT-RKDXNWHRSA-N	0	0	186.207	0.256	10	30		ACEERN
O=C1[C@H]2C[C@H]2C(=O)N1CCC[C@@H]1CO1	308551072	573316796	/nfs/dbraw/zinc/31/67/96/573316796.db2.gz	XMTTXXBSZOAZPR-PRJMDXOYSA-N	0	0	195.218	0.170	10	30		ACEERN
CNc1nc(C#N)nc(N=[N+]=[N-])n1	238352253	573316808	/nfs/dbraw/zinc/31/68/08/573316808.db2.gz	IGQRLYXRBLWYDV-UHFFFAOYSA-N	0	0	176.143	0.727	10	30		ACEERN
COC(=O)NCCNC[C@H](C)C#N	308347980	573320681	/nfs/dbraw/zinc/32/06/81/573320681.db2.gz	WOSCCXBXOPHCIO-SSDOTTSWSA-N	0	0	185.227	0.092	10	30		ACEERN
CCC(=O)NCC(C)(C)/C(N)=N/O	129354813	573316817	/nfs/dbraw/zinc/31/68/17/573316817.db2.gz	ILFHZDJXBIEATA-UHFFFAOYSA-N	0	0	187.243	0.285	10	30		ACEERN
N#Cc1cccc(S(=O)(=O)NO)c1	306252499	573317009	/nfs/dbraw/zinc/31/70/09/573317009.db2.gz	MNAZBHRABRYGPG-UHFFFAOYSA-N	0	0	198.203	0.226	10	30		ACEERN
CCOc1cnn(CC[C@@H](N)C#N)c1	308551251	573317030	/nfs/dbraw/zinc/31/70/30/573317030.db2.gz	QFEIMASTLKIOFF-MRVPVSSYSA-N	0	0	194.238	0.523	10	30		ACEERN
C=C[C@H]1C=CC(=O)N[C@H]1C(=O)OC	238352087	573317114	/nfs/dbraw/zinc/31/71/14/573317114.db2.gz	FWZLRXORWWUYOE-POYBYMJQSA-N	0	0	181.191	0.016	10	30		ACEERN
N#Cc1nccc(CF)n1	306916288	573317320	/nfs/dbraw/zinc/31/73/20/573317320.db2.gz	XAYBBVZIACSKRK-UHFFFAOYSA-N	0	0	137.117	0.818	10	30		ACEERN
N#Cc1c[nH]cc(N)c1=S	306609527	573317342	/nfs/dbraw/zinc/31/73/42/573317342.db2.gz	YNDMGPYPIQAQPS-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
CO[C@H]1O[C@@H](OC)C=C1C(C)=O	238352006	573317495	/nfs/dbraw/zinc/31/74/95/573317495.db2.gz	HZRWUVIEXRWGBB-SFYZADRCSA-N	0	0	172.180	0.477	10	30		ACEERN
CC[C@H](C)[C@@H](O)CC=O	117095489	573317521	/nfs/dbraw/zinc/31/75/21/573317521.db2.gz	NFFHPJXLDJGDLH-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
C[C@@H]1CC(C(=O)NCC#N)C[C@@H](C)O1	259608018	573317542	/nfs/dbraw/zinc/31/75/42/573317542.db2.gz	IIMNKPXUWJQIRJ-HTQZYQBOSA-N	0	0	196.250	0.830	10	30		ACEERN
CC(C)C[C@@H](O)CC=O	117094371	573317613	/nfs/dbraw/zinc/31/76/13/573317613.db2.gz	ZESIMWZNGMPZQD-ZETCQYMHSA-N	0	0	130.187	0.982	10	30		ACEERN
C[C@@H](NC(N)N=N)c1cccs1	82955485	573321568	/nfs/dbraw/zinc/32/15/68/573321568.db2.gz	VXFALQKKAABXGT-RXMQYKEDSA-N	0	0	184.268	0.587	10	30		ACEERN
CC1CC[NH+](C[C@H](C#N)C(=O)[O-])CC1	106873253	573318239	/nfs/dbraw/zinc/31/82/39/573318239.db2.gz	UMBZMPYQRKZTIN-VIFPVBQESA-N	0	0	196.250	0.943	10	30		ACEERN
CNc1nc(N)cc(C)c1C#N	238351545	573318244	/nfs/dbraw/zinc/31/82/44/573318244.db2.gz	JNWCDSVQHDTOIU-UHFFFAOYSA-N	0	0	162.196	0.886	10	30		ACEERN
N#CC1(CNc2ccc[nH]2)COC1	259084487	573318328	/nfs/dbraw/zinc/31/83/28/573318328.db2.gz	VLMSZJMBFAIREG-UHFFFAOYSA-N	0	0	177.207	0.967	10	30		ACEERN
O=CCc1cnc(CCO)s1	258303599	573318445	/nfs/dbraw/zinc/31/84/45/573318445.db2.gz	ZWWSTMOXJIHEQT-UHFFFAOYSA-N	0	0	171.221	0.419	10	30		ACEERN
COn1c(O)c(C=O)c2ccccc21	238351872	573318558	/nfs/dbraw/zinc/31/85/58/573318558.db2.gz	ZPIKJYYZCHZPLP-QMMMGPOBSA-N	0	0	191.186	0.877	10	30		ACEERN
C=C[C@@H]1CCC(=O)[C@@H]1O	222660196	573318593	/nfs/dbraw/zinc/31/85/93/573318593.db2.gz	OEICKBIRJLBOLY-IYSWYEEDSA-N	0	0	126.155	0.512	10	30		ACEERN
CC(C)NC(=O)ON=C(C#N)N(C)C	308346574	573318656	/nfs/dbraw/zinc/31/86/56/573318656.db2.gz	WVVDAUZBTMUHDV-UHFFFAOYSA-N	0	0	198.226	0.520	10	30		ACEERN
COc1ccc([C@H](O)C#CCO)cc1	238351367	573318675	/nfs/dbraw/zinc/31/86/75/573318675.db2.gz	XOVCHTDXHHRFKX-LLVKDONJSA-N	0	0	192.214	0.724	10	30		ACEERN
CC(=O)/C(C)=C/[C@@H](C)O	117105520	573318705	/nfs/dbraw/zinc/31/87/05/573318705.db2.gz	XTOFTKAMIBJRCH-BMMSZFGTSA-N	0	0	128.171	0.903	10	30		ACEERN
COCO[C@H](C)[C@H](C)C=O	238351580	573318707	/nfs/dbraw/zinc/31/87/07/573318707.db2.gz	LOEYBPGETNMIDD-RNFRBKRXSA-N	0	0	146.186	0.830	10	30		ACEERN
C[C@H](C=O)N(C)C(=O)[C@@H]1CCCCO1	714670807	573318729	/nfs/dbraw/zinc/31/87/29/573318729.db2.gz	ALSYVOAKVRELMI-BDAKNGLRSA-N	0	0	199.250	0.601	10	30		ACEERN
CC[C@H](C=O)[C@@H]1CCNC(=O)[C@H]1C=O	308347764	573318926	/nfs/dbraw/zinc/31/89/26/573318926.db2.gz	YCKNOHWAMDTFBV-VGMNWLOBSA-N	0	0	197.234	0.163	10	30		ACEERN
CC(C)[C@H](C)NC(=O)CNCCC#N	308551438	573318994	/nfs/dbraw/zinc/31/89/94/573318994.db2.gz	XOAPQUYUVYWHEG-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
C=C[C@@H](CC=O)OCOC	238352190	573319005	/nfs/dbraw/zinc/31/90/05/573319005.db2.gz	JENJCDMIPKCIPW-ZETCQYMHSA-N	0	0	144.170	0.751	10	30		ACEERN
C[C@@H](C=O)N(C)C(=O)[C@@H]1CCCCO1	714670818	573319026	/nfs/dbraw/zinc/31/90/26/573319026.db2.gz	ALSYVOAKVRELMI-IUCAKERBSA-N	0	0	199.250	0.601	10	30		ACEERN
C[C@@H](C=O)N(C)C(=O)[C@H]1CCCCO1	714670809	573319175	/nfs/dbraw/zinc/31/91/75/573319175.db2.gz	ALSYVOAKVRELMI-DTWKUNHWSA-N	0	0	199.250	0.601	10	30		ACEERN
C=C1[C@@H](C(=O)OC)[C@H]1C	238352233	573319182	/nfs/dbraw/zinc/31/91/82/573319182.db2.gz	KVCRIONPDDXKFX-NTSWFWBYSA-N	0	0	126.155	0.982	10	30		ACEERN
N#CC(=O)NCc1ccc[nH]1	258628898	573319236	/nfs/dbraw/zinc/31/92/36/573319236.db2.gz	DDKZLGSWBZLVEU-UHFFFAOYSA-N	0	0	149.153	0.154	10	30		ACEERN
C=C1C(=O)C[C@H](O)[C@]1(C)OCOC	238350799	573319279	/nfs/dbraw/zinc/31/92/79/573319279.db2.gz	BSCVDRCYVYJGKT-DTWKUNHWSA-N	0	0	186.207	0.256	10	30		ACEERN
CC(C)C[C@H](O)CC=O	117094374	573319282	/nfs/dbraw/zinc/31/92/82/573319282.db2.gz	ZESIMWZNGMPZQD-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
COn1c(O)c(C=O)c2ccccc21	238351907	573319288	/nfs/dbraw/zinc/31/92/88/573319288.db2.gz	ZPIKJYYZCHZPLP-MRVPVSSYSA-N	0	0	191.186	0.877	10	30		ACEERN
CC1CC[NH+](C[C@@H](C#N)C(=O)[O-])CC1	106873249	573319389	/nfs/dbraw/zinc/31/93/89/573319389.db2.gz	UMBZMPYQRKZTIN-SECBINFHSA-N	0	0	196.250	0.943	10	30		ACEERN
N#CCC(=O)NCCCn1cccc1	308551462	573319516	/nfs/dbraw/zinc/31/95/16/573319516.db2.gz	XPIHLEBCCQFHEV-UHFFFAOYSA-N	0	0	191.234	0.908	10	30		ACEERN
CC[C@H](C)[C@H](O)CC=O	117095496	573319541	/nfs/dbraw/zinc/31/95/41/573319541.db2.gz	NFFHPJXLDJGDLH-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
CC(C)(CNC(=O)C1CC1)/C(N)=N/O	129361077	573319559	/nfs/dbraw/zinc/31/95/59/573319559.db2.gz	GBVIYNTVYHAKSA-UHFFFAOYSA-N	0	0	199.254	0.285	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]	308347217	573319616	/nfs/dbraw/zinc/31/96/16/573319616.db2.gz	WFKCIGZTLZCQQI-XVMARJQXSA-N	0	0	185.179	0.769	10	30		ACEERN
Cc1nnc(CC#N)s1	86218194	573319628	/nfs/dbraw/zinc/31/96/28/573319628.db2.gz	JSNNLWQVZYQLJS-UHFFFAOYSA-N	0	0	139.183	0.913	10	30		ACEERN
CC[C@H](C=O)[C@H]1CCNC(=O)[C@H]1C=O	308347763	573319638	/nfs/dbraw/zinc/31/96/38/573319638.db2.gz	YCKNOHWAMDTFBV-HLTSFMKQSA-N	0	0	197.234	0.163	10	30		ACEERN
N#C[C@H]1CCCCN1[C@H]1NCCC1=O	259608151	573320686	/nfs/dbraw/zinc/32/06/86/573320686.db2.gz	GMIIIXUKLWLWSA-PSASIEDQSA-N	0	0	193.250	0.253	10	30		ACEERN
CC(C)(C#N)CNC(=O)CCCO	129384765	573319728	/nfs/dbraw/zinc/31/97/28/573319728.db2.gz	XOOJVADKCIXTBA-UHFFFAOYSA-N	0	0	184.239	0.425	10	30		ACEERN
COc1cc(CNN)ccc1C#N	234849185	573319735	/nfs/dbraw/zinc/31/97/35/573319735.db2.gz	ATPDQXPGTZSBDH-UHFFFAOYSA-N	0	0	177.207	0.530	10	30		ACEERN
CC(C)(O)/C=C/CC=O	117097209	573319774	/nfs/dbraw/zinc/31/97/74/573319774.db2.gz	FSCCMUVBVHWYIF-HWKANZROSA-N	0	0	128.171	0.903	10	30		ACEERN
CNc1nc(N)nc(Cl)c1C#N	238351773	573319789	/nfs/dbraw/zinc/31/97/89/573319789.db2.gz	FDTTYFHUHIVKAA-UHFFFAOYSA-N	0	0	183.602	0.626	10	30		ACEERN
Cc1ncoc1C(=O)N(C)[C@@H](C)C=O	714670741	573319809	/nfs/dbraw/zinc/31/98/09/573319809.db2.gz	ABPUKSHVIBNXGJ-LURJTMIESA-N	0	0	196.206	0.642	10	30		ACEERN
Cc1ncoc1C(=O)N(C)[C@H](C)C=O	714670742	573319899	/nfs/dbraw/zinc/31/98/99/573319899.db2.gz	ABPUKSHVIBNXGJ-ZCFIWIBFSA-N	0	0	196.206	0.642	10	30		ACEERN
O=C1[C@H]2C[C@H]2C(=O)N1CCC[C@H]1CO1	308551070	573319994	/nfs/dbraw/zinc/31/99/94/573319994.db2.gz	XMTTXXBSZOAZPR-BIIVOSGPSA-N	0	0	195.218	0.170	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]	308347214	573320010	/nfs/dbraw/zinc/32/00/10/573320010.db2.gz	WFKCIGZTLZCQQI-ACZMJKKPSA-N	0	0	185.179	0.769	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)[C@@H]1CCOC1	126078750	573321721	/nfs/dbraw/zinc/32/17/21/573321721.db2.gz	DDGRYLIIVFYHAG-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
Cc1cccc(CCNC(N)N=N)c1	82955517	573322369	/nfs/dbraw/zinc/32/23/69/573322369.db2.gz	CJCDGKCIGNYKNZ-UHFFFAOYSA-N	0	0	192.266	0.316	10	30		ACEERN
C[C@H](C=O)N(C)C(=O)[C@H]1CCCCO1	714670824	573320191	/nfs/dbraw/zinc/32/01/91/573320191.db2.gz	ALSYVOAKVRELMI-RKDXNWHRSA-N	0	0	199.250	0.601	10	30		ACEERN
CCOC(=O)c1ccnc(C#N)c1O	306604622	573320252	/nfs/dbraw/zinc/32/02/52/573320252.db2.gz	OMDFLCWEOMKDCK-UHFFFAOYSA-N	0	0	192.174	0.836	10	30		ACEERN
CC(C)C[C@H](C)NC(N)N=N	82955458	573321911	/nfs/dbraw/zinc/32/19/11/573321911.db2.gz	XFHAGPBDSOCOGN-LURJTMIESA-N	0	0	158.249	0.199	10	30		ACEERN
N#C[C@H]1CCCCN1[C@@H]1NCCC1=O	259608153	573320304	/nfs/dbraw/zinc/32/03/04/573320304.db2.gz	GMIIIXUKLWLWSA-SCZZXKLOSA-N	0	0	193.250	0.253	10	30		ACEERN
CCOc1cncc([C@@](C)(O)C=O)c1	124080409	573320335	/nfs/dbraw/zinc/32/03/35/573320335.db2.gz	MKQXEQHSVFQDIA-JTQLQIEISA-N	0	0	195.218	0.887	10	30		ACEERN
COc1cncc([C@@](C)(O)C=O)c1	124080817	573320364	/nfs/dbraw/zinc/32/03/64/573320364.db2.gz	KFOJSCSYOGVOMI-VIFPVBQESA-N	0	0	181.191	0.497	10	30		ACEERN
CCc1cc(CC)n(C[C@@H](N)C#N)n1	132538281	573320455	/nfs/dbraw/zinc/32/04/55/573320455.db2.gz	USHGSFVLMKNCNC-QMMMGPOBSA-N	0	0	192.266	0.859	10	30		ACEERN
C=CCCCNC(=O)c1cnon1	308346650	573320524	/nfs/dbraw/zinc/32/05/24/573320524.db2.gz	VUNHONSTAPHWRF-UHFFFAOYSA-N	0	0	181.195	0.766	10	30		ACEERN
C=CCO[C@H](C)C(=O)N1CCCO1	308348146	573320535	/nfs/dbraw/zinc/32/05/35/573320535.db2.gz	WTEIAYWPZQBJRF-MRVPVSSYSA-N	0	0	185.223	0.741	10	30		ACEERN
COC(=O)c1cc(C#N)cn(C)c1=O	238342357	573320746	/nfs/dbraw/zinc/32/07/46/573320746.db2.gz	YTUQGULPEDDMJG-UHFFFAOYSA-N	0	0	192.174	0.044	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1C[C@H]1[N+](=O)[O-]	308347215	573320783	/nfs/dbraw/zinc/32/07/83/573320783.db2.gz	WFKCIGZTLZCQQI-LYFYHCNISA-N	0	0	185.179	0.769	10	30		ACEERN
CC[C@@H](C)[C@H](O)CC=O	117095492	573320804	/nfs/dbraw/zinc/32/08/04/573320804.db2.gz	NFFHPJXLDJGDLH-RNFRBKRXSA-N	0	0	130.187	0.982	10	30		ACEERN
COc1ccc(C#N)c2ncc(N)n12	238342459	573320807	/nfs/dbraw/zinc/32/08/07/573320807.db2.gz	UNXZIQNSZPYMHH-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
COC(=O)NCCNC[C@@H](C)C#N	308347981	573320809	/nfs/dbraw/zinc/32/08/09/573320809.db2.gz	WOSCCXBXOPHCIO-ZETCQYMHSA-N	0	0	185.227	0.092	10	30		ACEERN
CC[C@@H](NC(N)N=N)c1ccccc1	82955522	573322418	/nfs/dbraw/zinc/32/24/18/573322418.db2.gz	GYTONYBTPQNRSZ-SECBINFHSA-N	0	0	192.266	0.916	10	30		ACEERN
C#Cc1cc(OC)nc(C(=O)OC)c1	238341746	573320913	/nfs/dbraw/zinc/32/09/13/573320913.db2.gz	ORNIKJUBQYMJNJ-UHFFFAOYSA-N	0	0	191.186	0.858	10	30		ACEERN
C#Cc1cccc(C(=O)NC)n1	238342500	573320937	/nfs/dbraw/zinc/32/09/37/573320937.db2.gz	LCTXQRSSGVSKGO-UHFFFAOYSA-N	0	0	160.176	0.423	10	30		ACEERN
CNc1nc(N=[N+]=[N-])nc(OC)n1	238353037	573321049	/nfs/dbraw/zinc/32/10/49/573321049.db2.gz	LUARUJQINMXJOC-UHFFFAOYSA-N	0	0	181.159	0.864	10	30		ACEERN
COc1c(O)cc(CNO)cc1C#N	258003814	573321060	/nfs/dbraw/zinc/32/10/60/573321060.db2.gz	GSSUNYZUODJFLE-UHFFFAOYSA-N	0	0	194.190	0.751	10	30		ACEERN
C[C@H]1CCC[C@H](N(C)C(N)N=N)C1	82955283	573321118	/nfs/dbraw/zinc/32/11/18/573321118.db2.gz	DEGGBRDMNUJCIH-YUMQZZPRSA-N	0	0	184.287	0.685	10	30		ACEERN
CON1O[C@@H](C(C)=O)C[C@@H]1C#N	238352657	573321164	/nfs/dbraw/zinc/32/11/64/573321164.db2.gz	KOMBWDMWYQSRSK-RNFRBKRXSA-N	0	0	170.168	0.035	10	30		ACEERN
C=C[C@H]1C[C@H](C(=O)OC)NC(=O)O1	238341291	573321175	/nfs/dbraw/zinc/32/11/75/573321175.db2.gz	LMOOLXQIPYMXAS-NTSWFWBYSA-N	0	0	185.179	0.213	10	30		ACEERN
CC(C)CCCNC(N)N=N	82955585	573321218	/nfs/dbraw/zinc/32/12/18/573321218.db2.gz	SZARNYIRDGBSBV-UHFFFAOYSA-N	0	0	158.249	0.201	10	30		ACEERN
C#CC[C@H](CC)NC(=O)[C@H]1CCOC1	126078984	573321228	/nfs/dbraw/zinc/32/12/28/573321228.db2.gz	DDGRYLIIVFYHAG-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
N#Cc1c([N+](=O)[O-])ccnc1N	306607039	573321282	/nfs/dbraw/zinc/32/12/82/573321282.db2.gz	SVLQKLFSOXKQRC-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
N#Cc1cccnc1N1CCC(=O)C1	306601483	573321357	/nfs/dbraw/zinc/32/13/57/573321357.db2.gz	CDXAYMPHUVBOII-UHFFFAOYSA-N	0	0	187.202	0.732	10	30		ACEERN
C[C@H](N(C)C(N)N=N)C(C)(C)C	82955340	573321360	/nfs/dbraw/zinc/32/13/60/573321360.db2.gz	KDIBFHGJLPTUOZ-LURJTMIESA-N	0	0	172.276	0.541	10	30		ACEERN
C[C@H]1CCCN(C(N)N=N)[C@H]1C	82955388	573321372	/nfs/dbraw/zinc/32/13/72/573321372.db2.gz	DRGNQLGFOFOHLX-BQBZGAKWSA-N	0	0	170.260	0.295	10	30		ACEERN
CC1CCC(N(C)C(N)N=N)CC1	82955272	573321437	/nfs/dbraw/zinc/32/14/37/573321437.db2.gz	PDYQOIYELYEMCB-UHFFFAOYSA-N	0	0	184.287	0.685	10	30		ACEERN
N=NC(N)NCCC1CCCC1	82955512	573321458	/nfs/dbraw/zinc/32/14/58/573321458.db2.gz	KKGWSYHZTUDZQJ-UHFFFAOYSA-N	0	0	170.260	0.345	10	30		ACEERN
CCC[C@H](CC)NC(N)N=N	82955530	573321471	/nfs/dbraw/zinc/32/14/71/573321471.db2.gz	KRUSZQYNNBXVTK-LURJTMIESA-N	0	0	158.249	0.343	10	30		ACEERN
C=C1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O	224021012	573321501	/nfs/dbraw/zinc/32/15/01/573321501.db2.gz	SOJYXOMCQZDJJV-FSDSQADBSA-N	0	0	172.180	0.369	10	30		ACEERN
C=CC[C@@H](CO)OCOC	238352597	573321551	/nfs/dbraw/zinc/32/15/51/573321551.db2.gz	SOYGRQAMDXEJNR-ZETCQYMHSA-N	0	0	146.186	0.544	10	30		ACEERN
N=NC(N)NCc1cccc(F)c1	82955454	573321618	/nfs/dbraw/zinc/32/16/18/573321618.db2.gz	TXQUAOXBBSJBOV-UHFFFAOYSA-N	0	0	182.202	0.104	10	30		ACEERN
C[C@H]1CCC[C@@H](N(C)C(N)N=N)C1	82955285	573321624	/nfs/dbraw/zinc/32/16/24/573321624.db2.gz	DEGGBRDMNUJCIH-JGVFFNPUSA-N	0	0	184.287	0.685	10	30		ACEERN
N=NC(N)N1CCC[C@@H]1C1CCCC1	82955365	573321645	/nfs/dbraw/zinc/32/16/45/573321645.db2.gz	RINSKQAKIGUMCJ-SECBINFHSA-N	0	0	196.298	0.829	10	30		ACEERN
COc1ccc(N(C)C(N)N=N)cc1	82955372	573322475	/nfs/dbraw/zinc/32/24/75/573322475.db2.gz	MOWUDURBXIRWLJ-UHFFFAOYSA-N	0	0	194.238	0.320	10	30		ACEERN
COCC[C@@H](O)CS	258304059	573321801	/nfs/dbraw/zinc/32/18/01/573321801.db2.gz	WRJSPDLDLTTZFX-RXMQYKEDSA-N	0	0	136.216	0.314	10	30		ACEERN
N=NC(N)NCCC1=CCCCC1	82955619	573322122	/nfs/dbraw/zinc/32/21/22/573322122.db2.gz	RNZOTFVHBMOLPU-UHFFFAOYSA-N	0	0	182.271	0.655	10	30		ACEERN
CN(Cc1ccccc1F)C(N)N=N	82955243	573322132	/nfs/dbraw/zinc/32/21/32/573322132.db2.gz	QZIOILKXTJVUAY-UHFFFAOYSA-N	0	0	196.229	0.446	10	30		ACEERN
N=NC(N)NCCc1ccc(F)cc1	82955425	573322163	/nfs/dbraw/zinc/32/21/63/573322163.db2.gz	CIJAYADYHBPAAX-UHFFFAOYSA-N	0	0	196.229	0.146	10	30		ACEERN
Cc1ccccc1CN(C)C(N)N=N	82955242	573322186	/nfs/dbraw/zinc/32/21/86/573322186.db2.gz	JDQHIHYZQUPYLE-UHFFFAOYSA-N	0	0	192.266	0.615	10	30		ACEERN
C[C@@H](NC(N)N=N)c1ccccc1F	82955643	573322464	/nfs/dbraw/zinc/32/24/64/573322464.db2.gz	KREQVAQBDSGKER-ZCFIWIBFSA-N	0	0	196.229	0.665	10	30		ACEERN
CCc1cc(CC)n(C[C@H](N)C#N)n1	132538074	573322317	/nfs/dbraw/zinc/32/23/17/573322317.db2.gz	USHGSFVLMKNCNC-MRVPVSSYSA-N	0	0	192.266	0.859	10	30		ACEERN
COCC[C@H](O)CS	258304063	573322334	/nfs/dbraw/zinc/32/23/34/573322334.db2.gz	WRJSPDLDLTTZFX-YFKPBYRVSA-N	0	0	136.216	0.314	10	30		ACEERN
CCOc1nccc([C@H](O)C=O)c1F	308552842	573323561	/nfs/dbraw/zinc/32/35/61/573323561.db2.gz	QVXHRRNNLJZRCW-SSDOTTSWSA-N	0	0	199.181	0.852	10	30		ACEERN
C[C@@H]1CCCC[C@@H]1CNC(N)N=N	82955626	573323314	/nfs/dbraw/zinc/32/33/14/573323314.db2.gz	HKSGWIRVBKZCID-HTQZYQBOSA-N	0	0	184.287	0.591	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)[C@H]1CCOC1	126079232	573323350	/nfs/dbraw/zinc/32/33/50/573323350.db2.gz	DDGRYLIIVFYHAG-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@H]1CCCC[C@@H]1N(C)C(N)N=N	82955333	573323364	/nfs/dbraw/zinc/32/33/64/573323364.db2.gz	MHVHYXCDANNWDE-YUMQZZPRSA-N	0	0	184.287	0.685	10	30		ACEERN
CC1(C)OC[C@@H](CC=O)O1	43502255	573323393	/nfs/dbraw/zinc/32/33/93/573323393.db2.gz	BASUVKNKERZYGZ-ZCFIWIBFSA-N	0	0	144.170	0.727	10	30		ACEERN
C=C(C)[C@H]1CNC(=O)N1OC	238352826	573323443	/nfs/dbraw/zinc/32/34/43/573323443.db2.gz	AGDAPIWLVHMUSX-ZCFIWIBFSA-N	0	0	156.185	0.518	10	30		ACEERN
CN(CC1CCCCC1)C(N)N=N	82955281	573323495	/nfs/dbraw/zinc/32/34/95/573323495.db2.gz	RVYVQJJLFDLJQX-UHFFFAOYSA-N	0	0	184.287	0.687	10	30		ACEERN
N#C[C@@H]1CCCCN1[C@@H]1NCCC1=O	259608155	573327645	/nfs/dbraw/zinc/32/76/45/573327645.db2.gz	GMIIIXUKLWLWSA-WPRPVWTQSA-N	0	0	193.250	0.253	10	30		ACEERN
C1CO[C@H]([C@H]2CO2)C1	117162316	573327681	/nfs/dbraw/zinc/32/76/81/573327681.db2.gz	VONIIIGNMROHOI-NTSWFWBYSA-N	0	0	114.144	0.564	10	30		ACEERN
CC[C@@H]1CCC[C@H](NC(N)N=N)C1	82956061	573327737	/nfs/dbraw/zinc/32/77/37/573327737.db2.gz	VXRNMQQWEXFWEV-SFYZADRCSA-N	0	0	184.287	0.733	10	30		ACEERN
CCNc1n[nH]c(N)c1C#N	197307990	573327833	/nfs/dbraw/zinc/32/78/33/573327833.db2.gz	PKECBHPPRQEQGV-UHFFFAOYSA-N	0	0	151.173	0.295	10	30		ACEERN
N#C[C@@H]1CCCCN1[C@H]1NCCC1=O	259608154	573327228	/nfs/dbraw/zinc/32/72/28/573327228.db2.gz	GMIIIXUKLWLWSA-WCBMZHEXSA-N	0	0	193.250	0.253	10	30		ACEERN
COC1=CC[C@H](OC)CC1=O	238343918	573327259	/nfs/dbraw/zinc/32/72/59/573327259.db2.gz	GFJWGBKAHLFEKH-LURJTMIESA-N	0	0	156.181	0.895	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)COC	126080991	573327324	/nfs/dbraw/zinc/32/73/24/573327324.db2.gz	HYSQXCNRSOVOOA-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CCOC(=O)c1nc(C#N)cn1C	258002642	573327349	/nfs/dbraw/zinc/32/73/49/573327349.db2.gz	LZLOVHHYCQCRNE-UHFFFAOYSA-N	0	0	179.179	0.468	10	30		ACEERN
COC(OC)C1=CCCC1=O	238344203	573327361	/nfs/dbraw/zinc/32/73/61/573327361.db2.gz	IODBUECGABKEBR-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
CCOC(=O)[C@H](F)S	86242549	573327387	/nfs/dbraw/zinc/32/73/87/573327387.db2.gz	KYTQLWHPMHBIFC-GSVOUGTGSA-N	0	0	138.163	0.775	10	30		ACEERN
C=C(CCO)C(OC)OC	238343383	573327411	/nfs/dbraw/zinc/32/74/11/573327411.db2.gz	VYBCHOVINSLHQV-UHFFFAOYSA-N	0	0	146.186	0.544	10	30		ACEERN
O=C1CCCC=C1N1CCOCC1	117213669	573327416	/nfs/dbraw/zinc/32/74/16/573327416.db2.gz	HFXZBRJBLZXZNH-UHFFFAOYSA-N	0	0	181.235	0.956	10	30		ACEERN
CO[C@H]1CC=CC(=O)C1	238343971	573327458	/nfs/dbraw/zinc/32/74/58/573327458.db2.gz	CLAKHSWTVLCGMU-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
C[C@H]1CCC[C@@H](CCNC(N)N=N)C1	82955999	573327564	/nfs/dbraw/zinc/32/75/64/573327564.db2.gz	VASVJQUZRBOYMN-IUCAKERBSA-N	0	0	198.314	0.981	10	30		ACEERN
COc1c(C#N)ccc2[nH]c(=O)[nH]c12	238343845	573327568	/nfs/dbraw/zinc/32/75/68/573327568.db2.gz	CZNFIJOOANXDHU-UHFFFAOYSA-N	0	0	189.174	0.736	10	30		ACEERN
CC(C)[C@@H]1CCCN(C(N)N=N)CC1	82956009	573327590	/nfs/dbraw/zinc/32/75/90/573327590.db2.gz	WQSGCKWBNXXBQH-SECBINFHSA-N	0	0	198.314	0.933	10	30		ACEERN
C=CCCCN(C)N[C@H](C)C(N)=O	308349067	573330915	/nfs/dbraw/zinc/33/09/15/573330915.db2.gz	XKVSJHFGPBVOEU-MRVPVSSYSA-N	0	0	185.271	0.263	10	30		ACEERN
C#C[C@H](O)P(=O)(OC)OC	238360042	573330159	/nfs/dbraw/zinc/33/01/59/573330159.db2.gz	CNMPOEJZUDWZSL-RXMQYKEDSA-N	0	0	164.097	0.424	10	30		ACEERN
CC1CCC(CCNC(N)N=N)CC1	82956000	573330289	/nfs/dbraw/zinc/33/02/89/573330289.db2.gz	RHGONVIFUPDCHB-UHFFFAOYSA-N	0	0	198.314	0.981	10	30		ACEERN
CCc1ccccc1CNC(N)N=N	82956053	573330381	/nfs/dbraw/zinc/33/03/81/573330381.db2.gz	AXPHJJUVHGBXHR-UHFFFAOYSA-N	0	0	192.266	0.527	10	30		ACEERN
O=C[C@@H]1[C@H]2CCC3(OCCO3)[C@@H]12	143604658	573330387	/nfs/dbraw/zinc/33/03/87/573330387.db2.gz	ALGKJXBJIOQBMX-BWZBUEFSSA-N	0	0	168.192	0.584	10	30		ACEERN
C=CCCCN(C)N[C@@H](C)C(N)=O	308349068	573330447	/nfs/dbraw/zinc/33/04/47/573330447.db2.gz	XKVSJHFGPBVOEU-QMMMGPOBSA-N	0	0	185.271	0.263	10	30		ACEERN
CC[C@H](NC(N)N=N)c1nccs1	82956027	573330485	/nfs/dbraw/zinc/33/04/85/573330485.db2.gz	ANFACJPLMNVJEI-YFKPBYRVSA-N	0	0	199.283	0.372	10	30		ACEERN
N#CNC(=N)Nc1ccc(Cl)nc1	143617271	573330919	/nfs/dbraw/zinc/33/09/19/573330919.db2.gz	PZZUGMWBTCNCLR-UHFFFAOYSA-N	0	0	195.613	0.943	10	30		ACEERN
C[C@@H]1OCC[C@@H]1C#N	86245133	573330925	/nfs/dbraw/zinc/33/09/25/573330925.db2.gz	BONJSTPZAYYRDZ-NTSWFWBYSA-N	0	0	111.144	0.935	10	30		ACEERN
COc1nc(C)cc(=O)n1CC#N	86244600	573332811	/nfs/dbraw/zinc/33/28/11/573332811.db2.gz	QBNKKAOLYRYVOK-UHFFFAOYSA-N	0	0	179.179	0.084	10	30		ACEERN
CNc1ncnc(SCC#N)c1N	238359306	573332098	/nfs/dbraw/zinc/33/20/98/573332098.db2.gz	IOGWLQHSKZENBQ-UHFFFAOYSA-N	0	0	195.251	0.716	10	30		ACEERN
COC1(OC)C=C(F)C=CC1=O	238359850	573332123	/nfs/dbraw/zinc/33/21/23/573332123.db2.gz	AVOQMXPGWLYBIN-UHFFFAOYSA-N	0	0	172.155	0.968	10	30		ACEERN
CO[C@@H]1C(=O)C(=O)CC1C(C)C	238359883	573332310	/nfs/dbraw/zinc/33/23/10/573332310.db2.gz	RSVNEXTZPDJDDZ-BDAKNGLRSA-N	0	0	170.208	0.527	10	30		ACEERN
CN1CCN(c2cnc(C#N)o2)CC1	259419895	573332332	/nfs/dbraw/zinc/33/23/32/573332332.db2.gz	SKZJMIZKZCIMHC-UHFFFAOYSA-N	0	0	192.222	0.298	10	30		ACEERN
COC1(OC)C(=O)C(C)=C1C	238359755	573332610	/nfs/dbraw/zinc/33/26/10/573332610.db2.gz	JIBWVDCPZPXYKJ-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
Nc1ccn2c(CS)nnc2c1	258630458	573332750	/nfs/dbraw/zinc/33/27/50/573332750.db2.gz	VLCSSZBOEVWTDJ-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
COCCO[C@@H](C)CC=O	238359641	573332990	/nfs/dbraw/zinc/33/29/90/573332990.db2.gz	PAXTYMWRKFCNRM-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
COC1(OC)CC(=O)C=C(C)O1	238360063	573332999	/nfs/dbraw/zinc/33/29/99/573332999.db2.gz	ZHIYGLGFZMIIIV-UHFFFAOYSA-N	0	0	172.180	0.826	10	30		ACEERN
COCCO[C@H](C)CC=O	238360098	573333046	/nfs/dbraw/zinc/33/30/46/573333046.db2.gz	PAXTYMWRKFCNRM-SSDOTTSWSA-N	0	0	146.186	0.627	10	30		ACEERN
COC(=O)[C@H]1C[C@@H]1CC#CC=O	143507956	573333143	/nfs/dbraw/zinc/33/31/43/573333143.db2.gz	BMSIRGYXUIUZOU-YUMQZZPRSA-N	0	0	166.176	0.388	10	30		ACEERN
CNc1ncnc2c1c(C#N)nn2C	238359814	573333147	/nfs/dbraw/zinc/33/31/47/573333147.db2.gz	QLKSXNOHHFQXJJ-UHFFFAOYSA-N	0	0	188.194	0.277	10	30		ACEERN
CO[C@H]1C[C@H]1C(=O)C(C#N)C#N	690043086	573333150	/nfs/dbraw/zinc/33/31/50/573333150.db2.gz	MBWVNXDLYPXDSO-RQJHMYQMSA-N	0	0	164.164	0.254	10	30		ACEERN
C=C[C@@H](O)[C@H](C)OCC	143499306	573333168	/nfs/dbraw/zinc/33/31/68/573333168.db2.gz	HOPBRYSLBLEJAS-NKWVEPMBSA-N	0	0	130.187	0.958	10	30		ACEERN
COC(=O)[C@@H]1C[C@@H]1CC#CC=O	143507761	573334946	/nfs/dbraw/zinc/33/49/46/573334946.db2.gz	BMSIRGYXUIUZOU-JGVFFNPUSA-N	0	0	166.176	0.388	10	30		ACEERN
COC(=O)[C@H]1C[C@H]1CC#CC=O	143508359	573334980	/nfs/dbraw/zinc/33/49/80/573334980.db2.gz	BMSIRGYXUIUZOU-SFYZADRCSA-N	0	0	166.176	0.388	10	30		ACEERN
C=CCC[C@H](O)[C@@H]1CO1	214708678	573335059	/nfs/dbraw/zinc/33/50/59/573335059.db2.gz	VMBPHNZUYUQFGC-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
CC(=O)N1CCC[C@H](C[C@@H](N)C#N)C1	259608307	573335238	/nfs/dbraw/zinc/33/52/38/573335238.db2.gz	GOUNSZYHLPJNHN-NXEZZACHSA-N	0	0	195.266	0.486	10	30		ACEERN
COC(=O)[C@@H]1C[C@H]1CC#CC=O	143508145	573335349	/nfs/dbraw/zinc/33/53/49/573335349.db2.gz	BMSIRGYXUIUZOU-HTQZYQBOSA-N	0	0	166.176	0.388	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)C(C#N)C#N	690043085	573335443	/nfs/dbraw/zinc/33/54/43/573335443.db2.gz	MBWVNXDLYPXDSO-RNFRBKRXSA-N	0	0	164.164	0.254	10	30		ACEERN
CCN(CCC#N)C(=O)[C@@H]1C[C@@H]1OC	689946887	573335542	/nfs/dbraw/zinc/33/55/42/573335542.db2.gz	XZMVMKBAVYYCCO-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCC[C@H](O)O1	238354422	573335612	/nfs/dbraw/zinc/33/56/12/573335612.db2.gz	YYKOHYHGRSTVPH-HTQZYQBOSA-N	0	0	186.207	0.603	10	30		ACEERN
COC(=O)Cc1c(C)cncc1C#N	306619755	573335614	/nfs/dbraw/zinc/33/56/14/573335614.db2.gz	VQBMEEPZXATARP-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
CCC[C@@H](O)CC#C[C@H](C)O	143605672	573335668	/nfs/dbraw/zinc/33/56/68/573335668.db2.gz	RVIRVNNWQWNDNF-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
COC(=O)Cc1c(C)ccnc1C#N	306612579	573335691	/nfs/dbraw/zinc/33/56/91/573335691.db2.gz	IRULJOGDEIDJOA-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
CO[C@@H]1C[C@@H]2CC(=O)C=C[C@@H]2O1	143657892	573335718	/nfs/dbraw/zinc/33/57/18/573335718.db2.gz	UGBAQELHCRUUSG-XVYDVKMFSA-N	0	0	168.192	0.893	10	30		ACEERN
C#CCONCC(=O)NC(CC)CC	308560476	573335738	/nfs/dbraw/zinc/33/57/38/573335738.db2.gz	DYWUFLBZVXTERI-UHFFFAOYSA-N	0	0	198.266	0.446	10	30		ACEERN
N#Cc1c[nH]c(=S)c(O)c1	306619144	573335825	/nfs/dbraw/zinc/33/58/25/573335825.db2.gz	UMNNOUTWKQXDNJ-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
C=CCNN(CC=C)[C@@H]1CCOC1	308346206	573335830	/nfs/dbraw/zinc/33/58/30/573335830.db2.gz	VMGLEOKEYKNBBA-SNVBAGLBSA-N	0	0	182.267	0.954	10	30		ACEERN
CC(C)OCCNCCC#N	132729280	573336446	/nfs/dbraw/zinc/33/64/46/573336446.db2.gz	GDNPYAJLAHEMQF-UHFFFAOYSA-N	0	0	156.229	0.915	10	30		ACEERN
CO[C@@H]1C(=O)C(=O)CC1C(C)C	238355650	573335904	/nfs/dbraw/zinc/33/59/04/573335904.db2.gz	RSVNEXTZPDJDDZ-IUCAKERBSA-N	0	0	170.208	0.527	10	30		ACEERN
CC(C)(C)NC(=O)C1(C#N)COC1	258632933	573335947	/nfs/dbraw/zinc/33/59/47/573335947.db2.gz	DFJFITMAAWKCHU-UHFFFAOYSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCC[C@@H](O)O1	238354395	573335962	/nfs/dbraw/zinc/33/59/62/573335962.db2.gz	YYKOHYHGRSTVPH-SFYZADRCSA-N	0	0	186.207	0.603	10	30		ACEERN
N#Cc1cc(=S)cc(O)[nH]1	306618095	573336014	/nfs/dbraw/zinc/33/60/14/573336014.db2.gz	RYERSFKAXYVJPF-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
COC(=O)[C@@H]1OC=CC(=O)[C@H]1C	238355989	573336259	/nfs/dbraw/zinc/33/62/59/573336259.db2.gz	AYPOMXOBAZTDEO-IYSWYEEDSA-N	0	0	170.164	0.277	10	30		ACEERN
CNC(=O)ONC1=NCCCC1	238354951	573336329	/nfs/dbraw/zinc/33/63/29/573336329.db2.gz	DDGPNQJJHQHJBZ-UHFFFAOYSA-N	0	0	171.200	0.429	10	30		ACEERN
COC(=O)[C@H]1CCC[C@H](C#CCO)C1	143526442	573336489	/nfs/dbraw/zinc/33/64/89/573336489.db2.gz	HIHNMJNQGGWCMJ-ZJUUUORDSA-N	0	0	196.246	0.962	10	30		ACEERN
CNC(=O)O/N=C1/CN2CCC1CC2	238355115	573336552	/nfs/dbraw/zinc/33/65/52/573336552.db2.gz	VKKZULQKQHBMFK-FLIBITNWSA-N	0	0	197.238	0.424	10	30		ACEERN
N#Cc1cc(C=O)ccc1NN	306618450	573338604	/nfs/dbraw/zinc/33/86/04/573338604.db2.gz	SLOGVICJOHQSTI-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
C#Cc1cnc(C(=O)OC)c(OC)c1	238355789	573338621	/nfs/dbraw/zinc/33/86/21/573338621.db2.gz	JXCOLPIQSZBMFO-UHFFFAOYSA-N	0	0	191.186	0.858	10	30		ACEERN
C[C@]1(C=O)O[C@@H]1CC[C@@H]1O[C@@]1(C)C=O	238467411	573338473	/nfs/dbraw/zinc/33/84/73/573338473.db2.gz	MGSKRWHPZGKISB-YNFQOJQRSA-N	0	0	198.218	0.479	10	30		ACEERN
N#Cc1cc(NN)ccc1C=O	306614285	573338585	/nfs/dbraw/zinc/33/85/85/573338585.db2.gz	LSTPCYVJMDBJDR-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
CO[C@H]1CC[C@@H](CC=O)O1	238354426	573338593	/nfs/dbraw/zinc/33/85/93/573338593.db2.gz	VJIOKSHTMOINJD-NKWVEPMBSA-N	0	0	144.170	0.727	10	30		ACEERN
CCN(CCC#N)C(=O)[C@@H]1C[C@H]1OC	689946904	573340637	/nfs/dbraw/zinc/34/06/37/573340637.db2.gz	XZMVMKBAVYYCCO-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCOCCNc1nccnc1N	308555738	573339317	/nfs/dbraw/zinc/33/93/17/573339317.db2.gz	SCXZZZAROBHSFQ-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
COC(=O)[C@@H]1OC=CC(=O)[C@@H]1C	238355969	573339339	/nfs/dbraw/zinc/33/93/39/573339339.db2.gz	AYPOMXOBAZTDEO-CAHLUQPWSA-N	0	0	170.164	0.277	10	30		ACEERN
COC(OC)c1cnc(C#N)c(N)n1	238355108	573339348	/nfs/dbraw/zinc/33/93/48/573339348.db2.gz	JISRTXRVUBMHAX-UHFFFAOYSA-N	0	0	194.194	0.222	10	30		ACEERN
CO[C@H]1CC[C@H](CC=O)O1	238355973	573339397	/nfs/dbraw/zinc/33/93/97/573339397.db2.gz	VJIOKSHTMOINJD-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
CCN(CCC#N)C(=O)[C@H]1C[C@H]1OC	689946892	573339495	/nfs/dbraw/zinc/33/94/95/573339495.db2.gz	XZMVMKBAVYYCCO-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN(CCC)[S@@](C)(=N)=O	404773339	573339773	/nfs/dbraw/zinc/33/97/73/573339773.db2.gz	XWRQPFAZXHOQTB-LLVKDONJSA-N	0	0	174.269	0.923	10	30		ACEERN
CC1(C)C(=O)NN(CC#N)C1=O	107075573	573339777	/nfs/dbraw/zinc/33/97/77/573339777.db2.gz	PBOKIBLCKSRDAG-UHFFFAOYSA-N	0	0	167.168	0.250	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCC[C@@H]1O	238354408	573339785	/nfs/dbraw/zinc/33/97/85/573339785.db2.gz	LVYBKXZEKBRKGB-SFYZADRCSA-N	0	0	170.208	0.877	10	30		ACEERN
Cc1cc(C)c[n+](CC(=O)[O-])c1	143660407	573339786	/nfs/dbraw/zinc/33/97/86/573339786.db2.gz	YFMZGXGRJOUVPJ-UHFFFAOYSA-O	0	0	166.200	0.676	10	30		ACEERN
CC(C)N1CC(=O)[C@@H](C#N)C1	107075079	573339799	/nfs/dbraw/zinc/33/97/99/573339799.db2.gz	ZDBKKIJKDCJJSM-ZETCQYMHSA-N	0	0	152.197	0.419	10	30		ACEERN
Cc1c[nH]c(C#N)cc1=O	306615197	573339930	/nfs/dbraw/zinc/33/99/30/573339930.db2.gz	MZCDYYLOZHSDHN-UHFFFAOYSA-N	0	0	134.138	0.967	10	30		ACEERN
CC#CC[NH2+][C@H](CO)[C@@H]1CCCO1	308350552	573340043	/nfs/dbraw/zinc/34/00/43/573340043.db2.gz	YBEFGLZCHHVRBX-ZJUUUORDSA-N	0	0	183.251	0.139	10	30		ACEERN
CC(C)OC1(C=O)CN(C)C1	259086912	573340072	/nfs/dbraw/zinc/34/00/72/573340072.db2.gz	CZJNYRGUFXDHDI-UHFFFAOYSA-N	0	0	157.213	0.295	10	30		ACEERN
N#Cc1cc(=S)c(O)c[nH]1	306610740	573340160	/nfs/dbraw/zinc/34/01/60/573340160.db2.gz	FIGVTWNOFXRKNS-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCC[C@H]1O	238354439	573340279	/nfs/dbraw/zinc/34/02/79/573340279.db2.gz	LVYBKXZEKBRKGB-HTQZYQBOSA-N	0	0	170.208	0.877	10	30		ACEERN
C[C@@H]1[C@@H](C(=O)[O-])CC[N@@H+]1CCC#N	86257144	573340280	/nfs/dbraw/zinc/34/02/80/573340280.db2.gz	YQSRWBFZXOEBMJ-SFYZADRCSA-N	0	0	182.223	0.695	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1OCC[C@@H]1C	235565336	573340296	/nfs/dbraw/zinc/34/02/96/573340296.db2.gz	ZELXOORKRTVWKW-XHNCKOQMSA-N	0	0	168.240	0.267	10	30		ACEERN
C#Cc1cnc(N)c(OC)n1	238354329	573340335	/nfs/dbraw/zinc/34/03/35/573340335.db2.gz	HWEWBASNNOSLHQ-UHFFFAOYSA-N	0	0	149.153	0.049	10	30		ACEERN
CNC(=O)ONC1=NCCCCC1	238354923	573340341	/nfs/dbraw/zinc/34/03/41/573340341.db2.gz	OHKAWDKRTDDSBX-UHFFFAOYSA-N	0	0	185.227	0.820	10	30		ACEERN
C[C@H](S)C(=O)N[C@H](C)CCO	235561158	573340406	/nfs/dbraw/zinc/34/04/06/573340406.db2.gz	DXLFXMQWMPRFSQ-RITPCOANSA-N	0	0	177.269	0.192	10	30		ACEERN
C[C@@H]1[C@H](C(=O)[O-])CC[N@@H+]1CCC#N	86257137	573340441	/nfs/dbraw/zinc/34/04/41/573340441.db2.gz	YQSRWBFZXOEBMJ-HTQZYQBOSA-N	0	0	182.223	0.695	10	30		ACEERN
C=C=CC(=O)CCCO	143663797	573340527	/nfs/dbraw/zinc/34/05/27/573340527.db2.gz	FMPDZRQYXCDGTJ-UHFFFAOYSA-N	0	0	126.155	0.669	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(OC)C1	308554454	573340590	/nfs/dbraw/zinc/34/05/90/573340590.db2.gz	YZTLOSUKXWFEHM-WPRPVWTQSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C)COC(=O)Cn1ccnn1	308352607	573340625	/nfs/dbraw/zinc/34/06/25/573340625.db2.gz	ZENTTZXRQJBWRW-UHFFFAOYSA-N	0	0	181.195	0.397	10	30		ACEERN
C#CCC(=O)N(C)[C@@H]1CCC[C@H]1O	642831084	573340729	/nfs/dbraw/zinc/34/07/29/573340729.db2.gz	XKGPKNHWQALTHS-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C[C@H]1C(=O)[C@H](C#N)CN1C	107075108	573340754	/nfs/dbraw/zinc/34/07/54/573340754.db2.gz	OWRHLASKBPLIHR-NTSWFWBYSA-N	0	0	138.170	0.029	10	30		ACEERN
CO[C@H]1C[C@@H](CC=O)CO1	238362712	573340803	/nfs/dbraw/zinc/34/08/03/573340803.db2.gz	RZMCFIFGQVUVRP-RNFRBKRXSA-N	0	0	144.170	0.584	10	30		ACEERN
CO[C@H]1C(=O)C=C[C@@H]1OC(C)=O	238356873	573340860	/nfs/dbraw/zinc/34/08/60/573340860.db2.gz	YMURQPTVMNZHKI-YUMQZZPRSA-N	0	0	170.164	0.072	10	30		ACEERN
COC(=O)c1nccc(OC)c1C#N	238362410	573340870	/nfs/dbraw/zinc/34/08/70/573340870.db2.gz	HNKCPVRLZXJRAS-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(OC)C1	308554451	573341431	/nfs/dbraw/zinc/34/14/31/573341431.db2.gz	YZTLOSUKXWFEHM-SCZZXKLOSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C)C[NH2+]CCOCCC(=O)[O-]	308351599	573340937	/nfs/dbraw/zinc/34/09/37/573340937.db2.gz	YQSTWMMXVCZOON-UHFFFAOYSA-N	0	0	187.239	0.643	10	30		ACEERN
C#CCOCCC(=O)N[C@H](C)CF	308327930	573340965	/nfs/dbraw/zinc/34/09/65/573340965.db2.gz	IDNIKAAQTNHVPE-MRVPVSSYSA-N	0	0	187.214	0.501	10	30		ACEERN
N#C[C@H](N)Cc1ccc2[nH]cnc2c1	259090614	573340978	/nfs/dbraw/zinc/34/09/78/573340978.db2.gz	PBTIJBYMVSDKJC-MRVPVSSYSA-N	0	0	186.218	0.956	10	30		ACEERN
CC#CC[NH2+][C@@H](CO)[C@H]1CCCO1	308350551	573340999	/nfs/dbraw/zinc/34/09/99/573340999.db2.gz	YBEFGLZCHHVRBX-VHSXEESVSA-N	0	0	183.251	0.139	10	30		ACEERN
CCCN(CC#N)CCC(=O)NCC	50273102	573341041	/nfs/dbraw/zinc/34/10/41/573341041.db2.gz	UZHUBJVKNBLAKM-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
C=C1C(=O)C[C@@H](O)[C@@]1(C)OCOC	238356107	573341083	/nfs/dbraw/zinc/34/10/83/573341083.db2.gz	BSCVDRCYVYJGKT-BDAKNGLRSA-N	0	0	186.207	0.256	10	30		ACEERN
COCCC[C@H](C=O)OC	238357149	573341122	/nfs/dbraw/zinc/34/11/22/573341122.db2.gz	QOJAXPXIQRFTBN-SSDOTTSWSA-N	0	0	146.186	0.627	10	30		ACEERN
C#CCC[C@H](NN)[C@@H]1OCC[C@@H]1C	235565371	573341181	/nfs/dbraw/zinc/34/11/81/573341181.db2.gz	UTBALSIGRFOQEA-LPEHRKFASA-N	0	0	182.267	0.657	10	30		ACEERN
C[C@H]1C(=O)[C@@H](C#N)CN1C	107075114	573341251	/nfs/dbraw/zinc/34/12/51/573341251.db2.gz	OWRHLASKBPLIHR-WDSKDSINSA-N	0	0	138.170	0.029	10	30		ACEERN
COC(=O)C(=O)C1=COCCC1	238356274	573341288	/nfs/dbraw/zinc/34/12/88/573341288.db2.gz	BKKSOPAGOMIIKE-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
CC#CC[NH2+][C@@H](CO)[C@@H]1CCCO1	308350550	573341391	/nfs/dbraw/zinc/34/13/91/573341391.db2.gz	YBEFGLZCHHVRBX-UWVGGRQHSA-N	0	0	183.251	0.139	10	30		ACEERN
[NH3+]CC#CC[C@H]1CCCO1	258292363	573345181	/nfs/dbraw/zinc/34/51/81/573345181.db2.gz	UCJYSTJBHAYFSK-QMMMGPOBSA-N	0	0	139.198	0.518	10	30		ACEERN
CCCN(CC#N)CCC(=O)NC	50273105	573342832	/nfs/dbraw/zinc/34/28/32/573342832.db2.gz	HAWJLHXBYDMUCC-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
C[C@@H]1C(=O)[C@H](C#N)CN1C	107075104	573342869	/nfs/dbraw/zinc/34/28/69/573342869.db2.gz	OWRHLASKBPLIHR-PHDIDXHHSA-N	0	0	138.170	0.029	10	30		ACEERN
COC(=O)C(=O)C1=C[C@@H](O)C(C)(C)C1	238356313	573342870	/nfs/dbraw/zinc/34/28/70/573342870.db2.gz	HPMVOLDQCGTUTM-SSDOTTSWSA-N	0	0	198.218	0.446	10	30		ACEERN
N#Cc1c(-c2ncco2)noc1N	259608968	573342905	/nfs/dbraw/zinc/34/29/05/573342905.db2.gz	HCCGJYXYYYRQBR-UHFFFAOYSA-N	0	0	176.135	0.783	10	30		ACEERN
C=CCOCCNc1cncc(N)n1	308554162	573342937	/nfs/dbraw/zinc/34/29/37/573342937.db2.gz	RKOCCBDGFZVBQR-UHFFFAOYSA-N	0	0	194.238	0.673	10	30		ACEERN
C=C[C@](C)(O)COC(=O)NC	238357308	573343054	/nfs/dbraw/zinc/34/30/54/573343054.db2.gz	JXKXYVYRFHEDJP-ZETCQYMHSA-N	0	0	159.185	0.279	10	30		ACEERN
C=C[C@@](C)(O)COC(=O)NC	238357675	573343067	/nfs/dbraw/zinc/34/30/67/573343067.db2.gz	JXKXYVYRFHEDJP-SSDOTTSWSA-N	0	0	159.185	0.279	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(OC)C1	308554452	573343125	/nfs/dbraw/zinc/34/31/25/573343125.db2.gz	YZTLOSUKXWFEHM-WCBMZHEXSA-N	0	0	199.250	0.736	10	30		ACEERN
CCC=C1O[C@@H](O)C=CC1=O	143690089	573344122	/nfs/dbraw/zinc/34/41/22/573344122.db2.gz	RWMIJKFTJUNIFQ-RIAPOHOLSA-N	0	0	154.165	0.405	10	30		ACEERN
CCOC(=O)[C@@]1(C#N)C[C@@H]1CO	132799159	573343941	/nfs/dbraw/zinc/34/39/41/573343941.db2.gz	CRBGKXKVHDHTDI-HTRCEHHLSA-N	0	0	169.180	0.072	10	30		ACEERN
C[C@@](O)(CC#N)c1ncns1	259609005	573343950	/nfs/dbraw/zinc/34/39/50/573343950.db2.gz	HCVDABBWDUAWRU-ZCFIWIBFSA-N	0	0	169.209	0.659	10	30		ACEERN
C#CCNc1ccn(-c2cncnc2)n1	308860479	573344179	/nfs/dbraw/zinc/34/41/79/573344179.db2.gz	VBWFDRAOSUEFKS-UHFFFAOYSA-N	0	0	199.217	0.707	10	30		ACEERN
N#CC[C@@H]1CC(=O)N2CCOC[C@@H]12	259609088	573344210	/nfs/dbraw/zinc/34/42/10/573344210.db2.gz	FROIXHNTBJZPDF-SFYZADRCSA-N	0	0	180.207	0.147	10	30		ACEERN
C[C@H]1[C@@H](C(=O)[O-])CC[N@@H+]1CCC#N	86257148	573344212	/nfs/dbraw/zinc/34/42/12/573344212.db2.gz	YQSRWBFZXOEBMJ-YUMQZZPRSA-N	0	0	182.223	0.695	10	30		ACEERN
N#CCN1C[C@H]2C[C@H]2C1	107114581	573344397	/nfs/dbraw/zinc/34/43/97/573344397.db2.gz	BHRNXRKGBSYXNF-KNVOCYPGSA-N	0	0	122.171	0.462	10	30		ACEERN
C=CCNC(=O)C[N@H+]1CCC1(C)C	308307211	573344378	/nfs/dbraw/zinc/34/43/78/573344378.db2.gz	PBANCTXALBIMJO-UHFFFAOYSA-N	0	0	182.267	0.773	10	30		ACEERN
NC(=O)CNN=C1C[C@H]2C=CC[C@H]12	308354004	573345073	/nfs/dbraw/zinc/34/50/73/573345073.db2.gz	AADRNDCARQYZDI-RQJHMYQMSA-N	0	0	179.223	0.013	10	30		ACEERN
N#CC[C@H]1CC(=O)N2CCOC[C@@H]12	259609089	573345202	/nfs/dbraw/zinc/34/52/02/573345202.db2.gz	FROIXHNTBJZPDF-YUMQZZPRSA-N	0	0	180.207	0.147	10	30		ACEERN
C=CCC(=O)NC1(CO)CCC1	129600623	573345231	/nfs/dbraw/zinc/34/52/31/573345231.db2.gz	HQVRPVMDMBEICW-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
CCOC(=O)[C@]1(C#N)C[C@H]1CO	132799364	573345347	/nfs/dbraw/zinc/34/53/47/573345347.db2.gz	CRBGKXKVHDHTDI-XPUUQOCRSA-N	0	0	169.180	0.072	10	30		ACEERN
Cn1cnc([C@H](C#N)OCCCO)c1	308557650	573345482	/nfs/dbraw/zinc/34/54/82/573345482.db2.gz	CDKSGZSFYLHQNG-VIFPVBQESA-N	0	0	195.222	0.384	10	30		ACEERN
C=C(C)[C@H]1CNC(=O)C1	143679547	573345489	/nfs/dbraw/zinc/34/54/89/573345489.db2.gz	PXEYVUUVNZOKIP-ZCFIWIBFSA-N	0	0	125.171	0.699	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@@]1(C#N)CCOC1	235571058	573345557	/nfs/dbraw/zinc/34/55/57/573345557.db2.gz	QXBUPWYETPOPCQ-XHNCKOQMSA-N	0	0	185.223	0.455	10	30		ACEERN
COS(=O)(=O)[C@@H](C=O)C(C)C	238363074	573346499	/nfs/dbraw/zinc/34/64/99/573346499.db2.gz	ANYVDXRRLKDDJH-LURJTMIESA-N	0	0	180.225	0.186	10	30		ACEERN
C#CCOCCC(=O)N1CCSC1	308358662	573346671	/nfs/dbraw/zinc/34/66/71/573346671.db2.gz	CKUYXVABCQPBMY-UHFFFAOYSA-N	0	0	199.275	0.559	10	30		ACEERN
C#Cc1cnc2c(c1)ncn2C	209787440	573348755	/nfs/dbraw/zinc/34/87/55/573348755.db2.gz	JAUMLQCSESEAGT-UHFFFAOYSA-N	0	0	157.176	0.950	10	30		ACEERN
C[C@H](O)CCN[C@@H](C)C#N	82996058	573348963	/nfs/dbraw/zinc/34/89/63/573348963.db2.gz	YGOFYZULITWMNG-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
C#Cc1cnc(NC)c(N)c1	209785504	573348996	/nfs/dbraw/zinc/34/89/96/573348996.db2.gz	OGKDQTPIWVHHRM-UHFFFAOYSA-N	0	0	147.181	0.687	10	30		ACEERN
N#Cc1ncccc1NC1CC(O)C1	124163970	573349037	/nfs/dbraw/zinc/34/90/37/573349037.db2.gz	OCNIGWJTYMZIEQ-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CO[C@H]1C[C@@H](NC(=O)CCC=O)C1	308359525	573349239	/nfs/dbraw/zinc/34/92/39/573349239.db2.gz	LVGFEZQRWZBBAQ-OCAPTIKFSA-N	0	0	185.223	0.259	10	30		ACEERN
CCn1ncc(OC)c1C[C@H]1CO1	126110170	573349294	/nfs/dbraw/zinc/34/92/94/573349294.db2.gz	OIIFPCKUYDFXDQ-ZETCQYMHSA-N	0	0	182.223	0.853	10	30		ACEERN
CCN(CC)C(C#N)=NOC(=O)NC	308357775	573349350	/nfs/dbraw/zinc/34/93/50/573349350.db2.gz	USCMMSUHOKQLQP-UHFFFAOYSA-N	0	0	198.226	0.521	10	30		ACEERN
COC(=O)c1ncsc1C#N	238366178	573350361	/nfs/dbraw/zinc/35/03/61/573350361.db2.gz	NRXLGPLZRGXEKI-UHFFFAOYSA-N	0	0	168.177	0.801	10	30		ACEERN
COC1(C=NOCC(N)=O)CCC1	308361034	573349443	/nfs/dbraw/zinc/34/94/43/573349443.db2.gz	MFUGFLHSLVNKGK-UHFFFAOYSA-N	0	0	186.211	0.043	10	30		ACEERN
CC(=Nn1cncn1)c1csnn1	393969171	573349579	/nfs/dbraw/zinc/34/95/79/573349579.db2.gz	OOVCQDRJTWWJIJ-UHFFFAOYSA-N	0	0	194.223	0.402	10	30		ACEERN
O=C[C@@H]1CN(C2CC2)C(=O)O1	107117836	573349679	/nfs/dbraw/zinc/34/96/79/573349679.db2.gz	ZHKFNFNDRBPIBT-LURJTMIESA-N	0	0	155.153	0.169	10	30		ACEERN
O=C[C@@H]1CCC[C@@H]1C[N+](=O)[O-]	212939458	573349709	/nfs/dbraw/zinc/34/97/09/573349709.db2.gz	TZMGGSNBYGAGCL-RQJHMYQMSA-N	0	0	157.169	0.878	10	30		ACEERN
C#CCCCNC(=O)C1=CCCO1	308358606	573349721	/nfs/dbraw/zinc/34/97/21/573349721.db2.gz	CGYXYVXDBLTNKF-UHFFFAOYSA-N	0	0	179.219	0.820	10	30		ACEERN
O=C[C@H]1CCC[C@@H]1C[N+](=O)[O-]	212939531	573349727	/nfs/dbraw/zinc/34/97/27/573349727.db2.gz	TZMGGSNBYGAGCL-RNFRBKRXSA-N	0	0	157.169	0.878	10	30		ACEERN
O=C([O-])C#CC[NH2+][C@H]1CCCSC1	258009138	573349891	/nfs/dbraw/zinc/34/98/91/573349891.db2.gz	HAGGRTCNTKLRMP-QMMMGPOBSA-N	0	0	199.275	0.560	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1OC	689947499	573350052	/nfs/dbraw/zinc/35/00/52/573350052.db2.gz	BWLCWIDPXKADTB-KHQFGBGNSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(=O)[C@@H]1[C@@H](CCC=O)[C@]1(C)C=O	308361064	573350056	/nfs/dbraw/zinc/35/00/56/573350056.db2.gz	AZXVKIDIMPJOHU-WEDXCCLWSA-N	0	0	198.218	0.590	10	30		ACEERN
C=CCOC(=O)NC1(CO)CCC1	129596487	573350120	/nfs/dbraw/zinc/35/01/20/573350120.db2.gz	JSJZKUUFVHOTGA-UHFFFAOYSA-N	0	0	185.223	0.814	10	30		ACEERN
Cc1ccoc1CN[C@@H](C)C(N)=NO	308559553	573350153	/nfs/dbraw/zinc/35/01/53/573350153.db2.gz	DLWQBWAUISDZRS-ZETCQYMHSA-N	0	0	197.238	0.813	10	30		ACEERN
CN(CC(C)(C)O)C(=O)CS	86275668	573350162	/nfs/dbraw/zinc/35/01/62/573350162.db2.gz	NDFWOCLWOZTEQC-UHFFFAOYSA-N	0	0	177.269	0.146	10	30		ACEERN
NOC(=O)NC1CCCCC1	117577927	573350271	/nfs/dbraw/zinc/35/02/71/573350271.db2.gz	XFHCHFHRUIPQFB-UHFFFAOYSA-N	0	0	158.201	0.919	10	30		ACEERN
O=C([O-])C#CC[NH2+][C@@H]1CCCSC1	258009134	573350421	/nfs/dbraw/zinc/35/04/21/573350421.db2.gz	HAGGRTCNTKLRMP-MRVPVSSYSA-N	0	0	199.275	0.560	10	30		ACEERN
C#Cc1ccc(C(=O)NC)nc1	209787524	573350425	/nfs/dbraw/zinc/35/04/25/573350425.db2.gz	FNQAZBZTGWTEOP-UHFFFAOYSA-N	0	0	160.176	0.423	10	30		ACEERN
C[NH2+][C@@H](CO)c1ccc(C#N)cc1[O-]	238365506	573350860	/nfs/dbraw/zinc/35/08/60/573350860.db2.gz	GVKFPKXVBXETIW-VIFPVBQESA-N	0	0	192.218	0.517	10	30		ACEERN
O=C[C@H]1CN(C2CC2)C(=O)O1	107117833	573350882	/nfs/dbraw/zinc/35/08/82/573350882.db2.gz	ZHKFNFNDRBPIBT-ZCFIWIBFSA-N	0	0	155.153	0.169	10	30		ACEERN
COC1=C(C(C)=O)C(=O)SC1	238365821	573350893	/nfs/dbraw/zinc/35/08/93/573350893.db2.gz	KDNIULQLFOZZGD-UHFFFAOYSA-N	0	0	172.205	0.749	10	30		ACEERN
COC[C@@H](O)C[C@]1(C#N)CCCCN1	308558947	573350897	/nfs/dbraw/zinc/35/08/97/573350897.db2.gz	WDDZBZZPWNHJKZ-UWVGGRQHSA-N	0	0	198.266	0.420	10	30		ACEERN
CC[N@@H+]1CC[C@H](CC#CC(=O)[O-])C1	258009339	573351055	/nfs/dbraw/zinc/35/10/55/573351055.db2.gz	AWCZTVZAOBGNRP-VIFPVBQESA-N	0	0	181.235	0.806	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)NCCO	308362131	573351136	/nfs/dbraw/zinc/35/11/36/573351136.db2.gz	MMIWBXHBQAALHY-MRVPVSSYSA-N	0	0	184.239	0.080	10	30		ACEERN
C=C[C@@H](O)CC#C[C@H](C)OC	238365814	573351386	/nfs/dbraw/zinc/35/13/86/573351386.db2.gz	OWVFNMGKZHNEAZ-DTWKUNHWSA-N	0	0	154.209	0.962	10	30		ACEERN
C#C[C@](C)(O)C[C@@H]1CCCO1	642831539	573351253	/nfs/dbraw/zinc/35/12/53/573351253.db2.gz	ZJZQQPMMZVLCNJ-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
C#Cc1cc(N)cnc1N(C)C	209787073	573351369	/nfs/dbraw/zinc/35/13/69/573351369.db2.gz	SLHBULGJEARERC-UHFFFAOYSA-N	0	0	161.208	0.711	10	30		ACEERN
N#CCOC(=O)CNCC(F)(F)F	308356618	573351414	/nfs/dbraw/zinc/35/14/14/573351414.db2.gz	BKULYSNBRYECTR-UHFFFAOYSA-N	0	0	196.128	0.205	10	30		ACEERN
C[C@@H](C=O)CCO	117537086	573351417	/nfs/dbraw/zinc/35/14/17/573351417.db2.gz	PLBZJQQQFIOXRU-RXMQYKEDSA-N	0	0	102.133	0.204	10	30		ACEERN
C=C[C@@H](C)N1C[C@@H](CO)OC[C@@H]1C	221210606	573351443	/nfs/dbraw/zinc/35/14/43/573351443.db2.gz	CTEVHDTZMATXLJ-UTLUCORTSA-N	0	0	185.267	0.643	10	30		ACEERN
N#CCNC[C@@H]1CCCC[C@@H]1O	82994451	573351490	/nfs/dbraw/zinc/35/14/90/573351490.db2.gz	JIBIQEVYQAQEMG-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
CCN(C[C@@H](C)O)[C@H](C#N)COC	308362033	573351534	/nfs/dbraw/zinc/35/15/34/573351534.db2.gz	MKJKONOGLNEDIT-RKDXNWHRSA-N	0	0	186.255	0.228	10	30		ACEERN
COC[C@H](O)C[C@@]1(C#N)CCCCN1	308558946	573351629	/nfs/dbraw/zinc/35/16/29/573351629.db2.gz	WDDZBZZPWNHJKZ-NXEZZACHSA-N	0	0	198.266	0.420	10	30		ACEERN
C#CCONC1CCN(C(C)=O)CC1	308559058	573352310	/nfs/dbraw/zinc/35/23/10/573352310.db2.gz	DAJAGLPLKWUDCJ-UHFFFAOYSA-N	0	0	196.250	0.152	10	30		ACEERN
CO[C@H]1C[C@H](O)C(=O)C(C)C1=O	238367784	573352378	/nfs/dbraw/zinc/35/23/78/573352378.db2.gz	NQTOFMAYEYRDOR-WDSKDSINSA-N	0	0	172.180	0.167	10	30		ACEERN
C[C@H](O)CCN[C@H](C)C#N	82996062	573352445	/nfs/dbraw/zinc/35/24/45/573352445.db2.gz	YGOFYZULITWMNG-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
COC1CCC(=O)C1=O	238368293	573352449	/nfs/dbraw/zinc/35/24/49/573352449.db2.gz	ABAAFOHUIQBSPJ-UHFFFAOYSA-N	0	0	128.127	0.765	10	30		ACEERN
CCN(CC(=O)N(C)CCC#N)OC	308559455	573352460	/nfs/dbraw/zinc/35/24/60/573352460.db2.gz	DHCHYGNVUQMWIL-UHFFFAOYSA-N	0	0	199.254	0.242	10	30		ACEERN
COc1ccn2c(N)cnc2c1C#N	238368337	573352461	/nfs/dbraw/zinc/35/24/61/573352461.db2.gz	PXEJQCUYXDYHNB-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
C#CCONCc1cccc(OC)n1	308558521	573352560	/nfs/dbraw/zinc/35/25/60/573352560.db2.gz	CSGCAQOKPDQXDU-UHFFFAOYSA-N	0	0	192.218	0.745	10	30		ACEERN
C[C@H](OC(=O)[C@@H](C)O)C(C)(C)C#N	308362350	573352620	/nfs/dbraw/zinc/35/26/20/573352620.db2.gz	FFYCJPDJXRFFED-RQJHMYQMSA-N	0	0	185.223	0.849	10	30		ACEERN
CO[C@H]1C[C@H](CC=O)CO1	238366813	573352686	/nfs/dbraw/zinc/35/26/86/573352686.db2.gz	RZMCFIFGQVUVRP-NKWVEPMBSA-N	0	0	144.170	0.584	10	30		ACEERN
C=C([C@@H](C)CO)C(C)(C)O	238368090	573353186	/nfs/dbraw/zinc/35/31/86/573353186.db2.gz	WQSQJLYZRRUSHG-LURJTMIESA-N	0	0	144.214	0.942	10	30		ACEERN
COC1=C(C)[C@H](O)CC1=O	238367512	573352745	/nfs/dbraw/zinc/35/27/45/573352745.db2.gz	ZJCGFOXBWHOIPC-RXMQYKEDSA-N	0	0	142.154	0.241	10	30		ACEERN
COC(=O)[C@H](CC(C)C)NC(=O)C#N	308361310	573352836	/nfs/dbraw/zinc/35/28/36/573352836.db2.gz	BPTLBTOSNBQHLX-ZETCQYMHSA-N	0	0	198.222	0.214	10	30		ACEERN
O=CCN1CCCOC1=O	107116009	573352915	/nfs/dbraw/zinc/35/29/15/573352915.db2.gz	OHOCEHNKJGPDIO-UHFFFAOYSA-N	0	0	143.142	0.028	10	30		ACEERN
COC1=C(C)O[C@@](C)(OC)C1=O	238367363	573352947	/nfs/dbraw/zinc/35/29/47/573352947.db2.gz	NNJQILPCBUFQQJ-MRVPVSSYSA-N	0	0	172.180	0.826	10	30		ACEERN
CC[C@H](C)[C@@H](NC(=O)C#N)C(=O)OC	308361451	573353203	/nfs/dbraw/zinc/35/32/03/573353203.db2.gz	BVPGFECXZVKUAM-POYBYMJQSA-N	0	0	198.222	0.214	10	30		ACEERN
COC1=C(NC(C)=O)C(=O)CC1	238368215	573353766	/nfs/dbraw/zinc/35/37/66/573353766.db2.gz	MBUGFTPDVCRHBV-UHFFFAOYSA-N	0	0	169.180	0.343	10	30		ACEERN
C[C@H](O)C(=O)O[C@H](C)C(C)(C)C#N	308362345	573355118	/nfs/dbraw/zinc/35/51/18/573355118.db2.gz	FFYCJPDJXRFFED-NKWVEPMBSA-N	0	0	185.223	0.849	10	30		ACEERN
COC1=C(C)C[C@H](O)C1=O	238367253	573354231	/nfs/dbraw/zinc/35/42/31/573354231.db2.gz	NVIAWXVIIZHCBG-YFKPBYRVSA-N	0	0	142.154	0.241	10	30		ACEERN
COC1=C(C)C[C@@H](O)C1=O	238367165	573354340	/nfs/dbraw/zinc/35/43/40/573354340.db2.gz	NVIAWXVIIZHCBG-RXMQYKEDSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@@]1(C#N)CCO[C@@H]1C	235571076	573354370	/nfs/dbraw/zinc/35/43/70/573354370.db2.gz	QGPMSVKEZVVYTP-AXTSPUMRSA-N	0	0	199.250	0.843	10	30		ACEERN
N#CC[C@@H](N)C(=O)NC1CCCC1	117629561	573354380	/nfs/dbraw/zinc/35/43/80/573354380.db2.gz	AXQZYSBJRPXRLH-MRVPVSSYSA-N	0	0	181.239	0.286	10	30		ACEERN
COC(=O)C(C)=C=CC(C)=O	238367038	573354648	/nfs/dbraw/zinc/35/46/48/573354648.db2.gz	JYNYNZFPRRLNKP-UHFFFAOYSA-N	0	0	154.165	0.850	10	30		ACEERN
COC1=C(C)[C@@H](O)CC1=O	238367434	573354699	/nfs/dbraw/zinc/35/46/99/573354699.db2.gz	ZJCGFOXBWHOIPC-YFKPBYRVSA-N	0	0	142.154	0.241	10	30		ACEERN
COC(=O)c1nonc1N=[N+]=[N-]	238367479	573354835	/nfs/dbraw/zinc/35/48/35/573354835.db2.gz	YJZCVACUEMJONL-UHFFFAOYSA-N	0	0	169.100	0.798	10	30		ACEERN
CO[C@@H]1C[C@@H]2[C@@H](C=O)CC[C@@H]2O1	238368011	573354969	/nfs/dbraw/zinc/35/49/69/573354969.db2.gz	ZQUREVKMEDDHAK-HXFLIBJXSA-N	0	0	170.208	0.973	10	30		ACEERN
C=CCCC(=O)N(C)[C@H](C)C(N)=O	308357102	573355140	/nfs/dbraw/zinc/35/51/40/573355140.db2.gz	BRPIANMDACIOML-SSDOTTSWSA-N	0	0	184.239	0.285	10	30		ACEERN
CC[C@@H](C)[C@H](NC(=O)C#N)C(=O)OC	308361458	573355147	/nfs/dbraw/zinc/35/51/47/573355147.db2.gz	BVPGFECXZVKUAM-SVRRBLITSA-N	0	0	198.222	0.214	10	30		ACEERN
C#CC[C@@H]([NH2+]C1CCCC1)C(=O)[O-]	129705894	573355198	/nfs/dbraw/zinc/35/51/98/573355198.db2.gz	XWAGUENXLVZWMO-SECBINFHSA-N	0	0	181.235	0.995	10	30		ACEERN
CC[S@@](=O)Nc1nn(C)cc1C#N	307085910	573355455	/nfs/dbraw/zinc/35/54/55/573355455.db2.gz	YBMBWDCQNSVPLL-CYBMUJFWSA-N	0	0	198.251	0.387	10	30		ACEERN
Cc1c(C#N)n(C)[nH]c1=O	259426769	573355468	/nfs/dbraw/zinc/35/54/68/573355468.db2.gz	LTAGHRUMACNDER-UHFFFAOYSA-N	0	0	137.142	0.306	10	30		ACEERN
C[C@@H](CC#N)N[C@H](C)c1ncnn1C	308561612	573355506	/nfs/dbraw/zinc/35/55/06/573355506.db2.gz	FOXBFXNWFDXJSG-JGVFFNPUSA-N	0	0	193.254	0.768	10	30		ACEERN
C=CC#C[C@@H](C)CO	238367987	573355578	/nfs/dbraw/zinc/35/55/78/573355578.db2.gz	PINACCXMZVYRGO-SSDOTTSWSA-N	0	0	110.156	0.804	10	30		ACEERN
C=CC(=O)N(CC#N)CCC	393627269	573355706	/nfs/dbraw/zinc/35/57/06/573355706.db2.gz	YGVKSJKAMWJHGG-UHFFFAOYSA-N	0	0	152.197	0.935	10	30		ACEERN
Cc1c(CNN(C)C)cc(C#N)n1C	135558782	573355835	/nfs/dbraw/zinc/35/58/35/573355835.db2.gz	SIODAIZDHYTULD-UHFFFAOYSA-N	0	0	192.266	0.771	10	30		ACEERN
C[C@H](N[C@H](C)CC#N)c1ncnn1C	308561613	573355870	/nfs/dbraw/zinc/35/58/70/573355870.db2.gz	FOXBFXNWFDXJSG-SFYZADRCSA-N	0	0	193.254	0.768	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CC(F)(F)F	308357488	573356100	/nfs/dbraw/zinc/35/61/00/573356100.db2.gz	BIMWQTOTDVUZML-RXMQYKEDSA-N	0	0	195.140	0.049	10	30		ACEERN
C#CC[C@H](CC)NC(=O)NCCO	308362134	573356004	/nfs/dbraw/zinc/35/60/04/573356004.db2.gz	MMIWBXHBQAALHY-QMMMGPOBSA-N	0	0	184.239	0.080	10	30		ACEERN
C[C@@H](O)C(=O)O[C@H](C)C(C)(C)C#N	308362347	573356016	/nfs/dbraw/zinc/35/60/16/573356016.db2.gz	FFYCJPDJXRFFED-RNFRBKRXSA-N	0	0	185.223	0.849	10	30		ACEERN
C#C/C=C(\NC(=O)OC)C(=O)OCC	308363030	573358044	/nfs/dbraw/zinc/35/80/44/573358044.db2.gz	DHVJJIUQARTWQS-SREVYHEPSA-N	0	0	197.190	0.423	10	30		ACEERN
N#C[C@@H](C(=O)[O-])C1CC[NH2+]CC1	107121544	573358137	/nfs/dbraw/zinc/35/81/37/573358137.db2.gz	YMMOZIAWOMAONT-SSDOTTSWSA-N	0	0	168.196	0.210	10	30		ACEERN
CNc1cc(NCC#N)nc(C)n1	258635457	573358169	/nfs/dbraw/zinc/35/81/69/573358169.db2.gz	FCZIKQMBYOHLRJ-UHFFFAOYSA-N	0	0	177.211	0.762	10	30		ACEERN
C=C[C@H](O)CC#C[C@H](C)OC	238365801	573358172	/nfs/dbraw/zinc/35/81/72/573358172.db2.gz	OWVFNMGKZHNEAZ-IUCAKERBSA-N	0	0	154.209	0.962	10	30		ACEERN
CN1C(=O)CCC[C@H](C#N)C1=O	107120722	573358190	/nfs/dbraw/zinc/35/81/90/573358190.db2.gz	DZFZLHLYOJCAMJ-ZCFIWIBFSA-N	0	0	166.180	0.295	10	30		ACEERN
O=CC#C[C@H]1CCCCO1	258297961	573358330	/nfs/dbraw/zinc/35/83/30/573358330.db2.gz	ULPLYUKHONMIKG-MRVPVSSYSA-N	0	0	138.166	0.758	10	30		ACEERN
C[C@@H](CC#N)N[C@@H](C)c1ncnn1C	308561614	573358374	/nfs/dbraw/zinc/35/83/74/573358374.db2.gz	FOXBFXNWFDXJSG-YUMQZZPRSA-N	0	0	193.254	0.768	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NC[C@H](C)O	308367402	573358467	/nfs/dbraw/zinc/35/84/67/573358467.db2.gz	INDYWNUKDSDHIC-SFYZADRCSA-N	0	0	184.239	0.078	10	30		ACEERN
C=C[C@@H](CC)OC(=O)CNC(C)=O	308363973	573358528	/nfs/dbraw/zinc/35/85/28/573358528.db2.gz	NHGCYJGZZBMBFM-QMMMGPOBSA-N	0	0	185.223	0.630	10	30		ACEERN
COC1=C([C@@H](C)O)C(=O)C(C)(C)O1	238368954	573358529	/nfs/dbraw/zinc/35/85/29/573358529.db2.gz	OVNOMQYPKXYQSQ-RXMQYKEDSA-N	0	0	186.207	0.603	10	30		ACEERN
COC(=O)[C@H]1[C@@H](C=O)C[C@H]2CC(=O)[C@H]21	238369165	573359775	/nfs/dbraw/zinc/35/97/75/573359775.db2.gz	LUKCVFVHYFOSFC-FAYXRDSDSA-N	0	0	196.202	0.200	10	30		ACEERN
Cc1c(CNO)cc(C#N)n1C	135558615	573359936	/nfs/dbraw/zinc/35/99/36/573359936.db2.gz	AJOZICYRIXNWHF-UHFFFAOYSA-N	0	0	165.196	0.684	10	30		ACEERN
C#CC[C@H](C)NC(=O)NC[C@H](C)O	308367403	573359942	/nfs/dbraw/zinc/35/99/42/573359942.db2.gz	INDYWNUKDSDHIC-YUMQZZPRSA-N	0	0	184.239	0.078	10	30		ACEERN
CN1C(=O)CCC[C@@H](C#N)C1=O	107120725	573360131	/nfs/dbraw/zinc/36/01/31/573360131.db2.gz	DZFZLHLYOJCAMJ-LURJTMIESA-N	0	0	166.180	0.295	10	30		ACEERN
CO[C@](C)(C#CBr)CO	238375477	573360136	/nfs/dbraw/zinc/36/01/36/573360136.db2.gz	UGNZXMJDTMPBHB-ZCFIWIBFSA-N	0	0	193.040	0.740	10	30		ACEERN
COC1=CC(=O)C(Cl)(Cl)[C@@H]1O	238369450	573360172	/nfs/dbraw/zinc/36/01/72/573360172.db2.gz	PZYUERQQOPKMQX-RXMQYKEDSA-N	0	0	197.017	0.634	10	30		ACEERN
COC1=CC(=O)C(Cl)(Cl)[C@H]1O	238369467	573360808	/nfs/dbraw/zinc/36/08/08/573360808.db2.gz	PZYUERQQOPKMQX-YFKPBYRVSA-N	0	0	197.017	0.634	10	30		ACEERN
C#CCC[C@@H](COC1CCC1)NN	714917107	573360273	/nfs/dbraw/zinc/36/02/73/573360273.db2.gz	YSGWXIOHFJRKMO-VIFPVBQESA-N	0	0	182.267	0.801	10	30		ACEERN
C=C[C@H](C)C#CCO	238368393	573360336	/nfs/dbraw/zinc/36/03/36/573360336.db2.gz	WOJQNNKLPNMATH-ZETCQYMHSA-N	0	0	110.156	0.804	10	30		ACEERN
COC1=CC(=O)C(C)(C)OC1=O	238369368	573360368	/nfs/dbraw/zinc/36/03/68/573360368.db2.gz	ZDUYBGAZVITKMS-UHFFFAOYSA-N	0	0	170.164	0.421	10	30		ACEERN
Cc1cc(CC(=O)OCC#N)no1	308363058	573360500	/nfs/dbraw/zinc/36/05/00/573360500.db2.gz	FOEIBOIDQPYUTH-UHFFFAOYSA-N	0	0	180.163	0.592	10	30		ACEERN
CSCOCCC=O	238368882	573360651	/nfs/dbraw/zinc/36/06/51/573360651.db2.gz	JWQCEVVJHGLVAC-UHFFFAOYSA-N	0	0	134.200	0.913	10	30		ACEERN
C=CCO[C@H](C)CNc1nnnn1C	308563357	573360652	/nfs/dbraw/zinc/36/06/52/573360652.db2.gz	XHKRHQXIYZNFKT-SSDOTTSWSA-N	0	0	197.242	0.213	10	30		ACEERN
COc1ccc2c(c1C#N)OC[C@H]2[NH3+]	238361096	573362854	/nfs/dbraw/zinc/36/28/54/573362854.db2.gz	AIKOIILZCOKZIU-MRVPVSSYSA-N	0	0	190.202	0.959	10	30		ACEERN
C=CCCC(=O)NC(=S)NC	238361758	573362913	/nfs/dbraw/zinc/36/29/13/573362913.db2.gz	CWEDMAVBNHRFOX-UHFFFAOYSA-N	0	0	172.253	0.573	10	30		ACEERN
O=CCCC(=O)N1CCCOCC1	308369292	573362281	/nfs/dbraw/zinc/36/22/81/573362281.db2.gz	JVYMVUQKXJZADB-UHFFFAOYSA-N	0	0	185.223	0.214	10	30		ACEERN
C[C@H]1OC12CCOCC2	117759405	573362386	/nfs/dbraw/zinc/36/23/86/573362386.db2.gz	YHEXVSDWYDAYDY-ZCFIWIBFSA-N	0	0	128.171	0.954	10	30		ACEERN
CNC(=O)[C@H](C)N[C@H](C)[C@H](C)C#N	308369318	573362387	/nfs/dbraw/zinc/36/23/87/573362387.db2.gz	PNAJIKHKHGNTGE-PRJMDXOYSA-N	0	0	183.255	0.259	10	30		ACEERN
N#CCOC(=O)CCOCC1CC1	308368201	573362488	/nfs/dbraw/zinc/36/24/88/573362488.db2.gz	JECBJLYDLOYWNH-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
C=CCCN(C)c1ncncc1CO	308562337	573362493	/nfs/dbraw/zinc/36/24/93/573362493.db2.gz	WSXDLNXNUKQDJI-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
N#CCNC(=O)Oc1cccnc1	107125755	573362980	/nfs/dbraw/zinc/36/29/80/573362980.db2.gz	LABPTBZHHIMHNK-UHFFFAOYSA-N	0	0	177.163	0.694	10	30		ACEERN
COC1(OC)C[C@H]2C(=O)C=C[C@@H]21	238362261	573362654	/nfs/dbraw/zinc/36/26/54/573362654.db2.gz	QMRQTKDIUFMUSP-RQJHMYQMSA-N	0	0	168.192	0.751	10	30		ACEERN
CO[C@@H]1C2=CC(=O)C[C@H]2[C@@H](O)C1(C)C	238360882	573362766	/nfs/dbraw/zinc/36/27/66/573362766.db2.gz	IJKCHNWTAPNLJU-SZEHBUNVSA-N	0	0	196.246	0.918	10	30		ACEERN
COC[C@H]([NH3+])c1ccc(C#N)cc1[O-]	238361234	573362844	/nfs/dbraw/zinc/36/28/44/573362844.db2.gz	BWDXRWGPKRDOFB-VIFPVBQESA-N	0	0	192.218	0.910	10	30		ACEERN
COc1ccc(/C(N)=N/O)s1	238361267	573362807	/nfs/dbraw/zinc/36/28/07/573362807.db2.gz	BKRGUOTVNMCDNK-UHFFFAOYSA-N	0	0	172.209	0.851	10	30		ACEERN
C[C@H](C#N)CNCCNC(=O)N(C)C	132983108	573362846	/nfs/dbraw/zinc/36/28/46/573362846.db2.gz	QVMOMZVWMWXKAP-MRVPVSSYSA-N	0	0	198.270	0.007	10	30		ACEERN
CC1=NC([C@H](O)C2(C#N)CC2)=S=C1	642815666	573363056	/nfs/dbraw/zinc/36/30/56/573363056.db2.gz	MYNNDZWMFGWEIO-ZETCQYMHSA-N	0	0	194.259	0.422	10	30		ACEERN
CO[C@@]1(C)OCC(=O)C=C1C	238380383	573367590	/nfs/dbraw/zinc/36/75/90/573367590.db2.gz	DRQWVHCMQNQLPE-QMMMGPOBSA-N	0	0	156.181	0.895	10	30		ACEERN
N#Cc1cnc2ncncc2n1	117748003	573364520	/nfs/dbraw/zinc/36/45/20/573364520.db2.gz	KNKRLRZJEFLLPY-UHFFFAOYSA-N	0	0	157.136	0.291	10	30		ACEERN
COC[C@@H]1CCN1[C@@H](C)C#N	307135071	573364536	/nfs/dbraw/zinc/36/45/36/573364536.db2.gz	PQSVLDTWZRCCDO-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C=CCOCCCn1nnnc1C	308368811	573364545	/nfs/dbraw/zinc/36/45/45/573364545.db2.gz	JLRTUQCIGBOZBH-UHFFFAOYSA-N	0	0	182.227	0.574	10	30		ACEERN
C=CCNC(=O)[C@@H](C(=O)OC)C(C)C	258638122	573364608	/nfs/dbraw/zinc/36/46/08/573364608.db2.gz	DSDLIUUUVIUDFY-QMMMGPOBSA-N	0	0	199.250	0.734	10	30		ACEERN
CCC[C@@H](C#N)[C@](C)(O)C=O	86328201	573364627	/nfs/dbraw/zinc/36/46/27/573364627.db2.gz	YOKYIEZRJPADCK-JGVFFNPUSA-N	0	0	155.197	0.876	10	30		ACEERN
COC(=O)C(C)(C)CC#CC=O	238361853	573365338	/nfs/dbraw/zinc/36/53/38/573365338.db2.gz	YUBLLTWNPNMJKD-UHFFFAOYSA-N	0	0	168.192	0.778	10	30		ACEERN
C=CCC[C@@H](O)[C@H]1CO1	214708737	573364762	/nfs/dbraw/zinc/36/47/62/573364762.db2.gz	VMBPHNZUYUQFGC-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
CO[C@@H]1C=C(C)C2(OCCO2)[C@H]1C=O	238360998	573364901	/nfs/dbraw/zinc/36/49/01/573364901.db2.gz	CRNHYNHSCYSVPV-DTWKUNHWSA-N	0	0	198.218	0.520	10	30		ACEERN
C=C[C@@H](CCC)N(C=O)C=O	39080766	573365353	/nfs/dbraw/zinc/36/53/53/573365353.db2.gz	MXJSQCJSSAFYLC-QMMMGPOBSA-N	0	0	155.197	0.956	10	30		ACEERN
COC(=O)c1nccc(C#N)c1OC	238361646	573365089	/nfs/dbraw/zinc/36/50/89/573365089.db2.gz	MHADAFNHVKYVOM-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COc1cccc(C#N)c1NN	238360853	573365119	/nfs/dbraw/zinc/36/51/19/573365119.db2.gz	NODVIXFXUHFYEX-UHFFFAOYSA-N	0	0	163.180	0.852	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)C=O	86328162	573365144	/nfs/dbraw/zinc/36/51/44/573365144.db2.gz	SHLADUBNNYJZNF-BQBZGAKWSA-N	0	0	141.170	0.486	10	30		ACEERN
CCN(C)OC(=O)CCC(C)(C)O	308368548	573365172	/nfs/dbraw/zinc/36/51/72/573365172.db2.gz	PDKMUXCSXNNZHJ-UHFFFAOYSA-N	0	0	189.255	0.947	10	30		ACEERN
COC1=CC(=O)C(=O)C(C)=C1	238362252	573365206	/nfs/dbraw/zinc/36/52/06/573365206.db2.gz	WNVWZVMXVVHGJU-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
C[C@@H](O)CC[C@H]1C=CC(=O)CO1	238380071	573365284	/nfs/dbraw/zinc/36/52/84/573365284.db2.gz	PDBHYOPRJSWYQK-APPZFPTMSA-N	0	0	170.208	0.672	10	30		ACEERN
COC1=CC(=O)C[C@@H](CC(N)=O)C1	238370001	573367601	/nfs/dbraw/zinc/36/76/01/573367601.db2.gz	GMBHLBCKIRERDY-ZCFIWIBFSA-N	0	0	183.207	0.371	10	30		ACEERN
CC(=O)[C@@H](CO)[C@@H](C)C=O	238380181	573367679	/nfs/dbraw/zinc/36/76/79/573367679.db2.gz	CZWSJJLEZKWNHC-FSPLSTOPSA-N	0	0	144.170	0.019	10	30		ACEERN
COC1=CC(=O)C[C@H](CC(N)=O)C1	238370171	573367704	/nfs/dbraw/zinc/36/77/04/573367704.db2.gz	GMBHLBCKIRERDY-LURJTMIESA-N	0	0	183.207	0.371	10	30		ACEERN
CNC(=O)[C@H](C)N[C@@H](C)[C@H](C)C#N	308369315	573366782	/nfs/dbraw/zinc/36/67/82/573366782.db2.gz	PNAJIKHKHGNTGE-CSMHCCOUSA-N	0	0	183.255	0.259	10	30		ACEERN
CCC[C@@H](C#N)[C@@](C)(O)C=O	86328208	573366914	/nfs/dbraw/zinc/36/69/14/573366914.db2.gz	YOKYIEZRJPADCK-YUMQZZPRSA-N	0	0	155.197	0.876	10	30		ACEERN
COC1=CC(=O)CC(C)(C)[C@H]1O	238369711	573366952	/nfs/dbraw/zinc/36/69/52/573366952.db2.gz	ZIROKVMGMWTLRI-QMMMGPOBSA-N	0	0	170.208	0.877	10	30		ACEERN
C=C[C@H](C)[C@@H](C)[C@@H](O)CO	238369569	573366972	/nfs/dbraw/zinc/36/69/72/573366972.db2.gz	UTHXMTOTGMMHRN-RNJXMRFFSA-N	0	0	144.214	0.798	10	30		ACEERN
COCCN1C(=O)OCC[C@H]1C#N	259428453	573367028	/nfs/dbraw/zinc/36/70/28/573367028.db2.gz	UHLAVORXPJXBFE-ZETCQYMHSA-N	0	0	184.195	0.367	10	30		ACEERN
C[C@@H]1C(=O)N(CC#N)C(=O)[C@@H]1C	117871425	573367787	/nfs/dbraw/zinc/36/77/87/573367787.db2.gz	NTKBVODWMXXKSQ-OLQVQODUSA-N	0	0	166.180	0.151	10	30		ACEERN
COC(=O)C[C@H]1CCC(C=O)=C1O	238369625	573367069	/nfs/dbraw/zinc/36/70/69/573367069.db2.gz	NZDQBSWMXILRNQ-LUFONEFESA-N	0	0	184.191	0.971	10	30		ACEERN
COC1=CC(=O)CC(C)(C)[C@@H]1O	238369694	573367127	/nfs/dbraw/zinc/36/71/27/573367127.db2.gz	ZIROKVMGMWTLRI-MRVPVSSYSA-N	0	0	170.208	0.877	10	30		ACEERN
O=CC#Cc1ccncc1	258316433	573367137	/nfs/dbraw/zinc/36/71/37/573367137.db2.gz	VUNZAQKXEJBYEO-UHFFFAOYSA-N	0	0	131.134	0.632	10	30		ACEERN
C=C(Cl)[C@@H](O)COC	238370234	573367186	/nfs/dbraw/zinc/36/71/86/573367186.db2.gz	YDSFXISMPZZIHQ-YFKPBYRVSA-N	0	0	136.578	0.746	10	30		ACEERN
CCCOc1cc(C(N)=NO)ncn1	308564913	573367242	/nfs/dbraw/zinc/36/72/42/573367242.db2.gz	ZPFVYCDSGJOALS-UHFFFAOYSA-N	0	0	196.210	0.360	10	30		ACEERN
CC/C(=N/O)c1ccnc(N)n1	117847834	573367330	/nfs/dbraw/zinc/36/73/30/573367330.db2.gz	SVKWDBGBIXPIFG-WZUFQYTHSA-N	0	0	166.184	0.647	10	30		ACEERN
COCCC(=O)C(C#N)C#N	117854012	573367361	/nfs/dbraw/zinc/36/73/61/573367361.db2.gz	REDBFWMYJOWIHX-UHFFFAOYSA-N	0	0	152.153	0.255	10	30		ACEERN
O=C1C=CC(O)(CCCO)C=C1	214769975	573367452	/nfs/dbraw/zinc/36/74/52/573367452.db2.gz	HJSNGHWGCHNXFA-UHFFFAOYSA-N	0	0	168.192	0.185	10	30		ACEERN
Cc1cnn(C)c1CNCCC#N	308366054	573367532	/nfs/dbraw/zinc/36/75/32/573367532.db2.gz	HRMMWFWBCQETAR-UHFFFAOYSA-N	0	0	178.239	0.732	10	30		ACEERN
C[C@@H](CCO)[C@H]1C[C@@H]1C=O	238370266	573367652	/nfs/dbraw/zinc/36/76/52/573367652.db2.gz	OEALDGOWQLKUKU-XLPZGREQSA-N	0	0	142.198	0.840	10	30		ACEERN
CO[C@H](C=O)C(F)(F)F	107156857	573378552	/nfs/dbraw/zinc/37/85/52/573378552.db2.gz	CBOKIBNVPUPRLU-GSVOUGTGSA-N	0	0	142.076	0.763	10	30		ACEERN
CCc1ncnc2[nH]c(C#N)c(N)c12	259430501	573367871	/nfs/dbraw/zinc/36/78/71/573367871.db2.gz	UEBWQPOXSDBDFZ-UHFFFAOYSA-N	0	0	187.206	0.974	10	30		ACEERN
COC(=O)[C@@H](N)[C@@H](S)C(C)C	238370389	573367892	/nfs/dbraw/zinc/36/78/92/573367892.db2.gz	CCEJZTQGFZAMQY-WDSKDSINSA-N	0	0	177.269	0.441	10	30		ACEERN
O=C(CCCCCO)NO	90186375	573367901	/nfs/dbraw/zinc/36/79/01/573367901.db2.gz	GKGSDRFWPIAUPH-UHFFFAOYSA-N	0	0	147.174	0.045	10	30		ACEERN
C[C@@H](C=O)[C@H](O)C1SCCS1	238380413	573367938	/nfs/dbraw/zinc/36/79/38/573367938.db2.gz	MYOQEXCTQFFFNA-WDSKDSINSA-N	0	0	192.305	0.988	10	30		ACEERN
COCC#C[C@@H](O)c1ccco1	238395998	573368053	/nfs/dbraw/zinc/36/80/53/573368053.db2.gz	RJTMZYJZXLHOBX-MRVPVSSYSA-N	0	0	166.176	0.963	10	30		ACEERN
N#CCc1occc1N	259610144	573368185	/nfs/dbraw/zinc/36/81/85/573368185.db2.gz	DRMNANWFNWDTPX-UHFFFAOYSA-N	0	0	122.127	0.928	10	30		ACEERN
CCOc1cnn(CCC(N)=NO)c1	308564560	573368186	/nfs/dbraw/zinc/36/81/86/573368186.db2.gz	XSLQLFLJHAZVNX-UHFFFAOYSA-N	0	0	198.226	0.418	10	30		ACEERN
COC1=CC(=O)[C@@H](C)[C@H]1O	238371548	573375812	/nfs/dbraw/zinc/37/58/12/573375812.db2.gz	YEDDGPMINIIFDA-CLZZGJSISA-N	0	0	142.154	0.096	10	30		ACEERN
COCCN1C(=O)OCC[C@@H]1C#N	259428448	573369075	/nfs/dbraw/zinc/36/90/75/573369075.db2.gz	UHLAVORXPJXBFE-SSDOTTSWSA-N	0	0	184.195	0.367	10	30		ACEERN
O=C[C@]12CCCN1C(=O)CC2	258014344	573371670	/nfs/dbraw/zinc/37/16/70/573371670.db2.gz	NFNKELJCBHTSOT-MRVPVSSYSA-N	0	0	153.181	0.340	10	30		ACEERN
COC1=CC(=O)[C@@H]2[C@H]1[C@@]2(C)C#N	238372081	573373072	/nfs/dbraw/zinc/37/30/72/573373072.db2.gz	GWIAQGNRDQHOIT-VGMNWLOBSA-N	0	0	163.176	0.875	10	30		ACEERN
COC1=CC(=O)CC[C@@H]1CO	238369828	573371686	/nfs/dbraw/zinc/37/16/86/573371686.db2.gz	PDIRZNVHMCBOCN-ZCFIWIBFSA-N	0	0	156.181	0.488	10	30		ACEERN
CC[C@H](C#N)ON	86335318	573371794	/nfs/dbraw/zinc/37/17/94/573371794.db2.gz	MWJWLSNQHKOZNE-SCSAIBSYSA-N	0	0	100.121	0.179	10	30		ACEERN
COCCC(N)=NO[C@H]1CCOC1	308365549	573371846	/nfs/dbraw/zinc/37/18/46/573371846.db2.gz	NYHWBIYGNRXNGT-ZETCQYMHSA-N	0	0	188.227	0.101	10	30		ACEERN
Cc1c(C#N)c(N)c(C#N)n1C	39081447	573372036	/nfs/dbraw/zinc/37/20/36/573372036.db2.gz	XMEKEGPTKAWTSA-UHFFFAOYSA-N	0	0	160.180	0.659	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(OC)nn1	234887104	573372095	/nfs/dbraw/zinc/37/20/95/573372095.db2.gz	URJAXPQUAVDPFO-SSDOTTSWSA-N	0	0	192.222	0.013	10	30		ACEERN
C#C[C@@H](NN)[C@H](OC)c1ccccc1	126137942	573372105	/nfs/dbraw/zinc/37/21/05/573372105.db2.gz	QSZQKIVOBWNAAC-GHMZBOCLSA-N	0	0	190.246	0.839	10	30		ACEERN
C[C@@H]1C(=O)N(CCCC#N)C(=O)[C@@H]1C	117871440	573372142	/nfs/dbraw/zinc/37/21/42/573372142.db2.gz	OHQBSOXXEZDSDG-OCAPTIKFSA-N	0	0	194.234	0.931	10	30		ACEERN
N#CC1([C@H](O)C=O)CCCC1	117820613	573372180	/nfs/dbraw/zinc/37/21/80/573372180.db2.gz	AGNUJVUQXGUIED-SSDOTTSWSA-N	0	0	153.181	0.630	10	30		ACEERN
C#C[C@@H](NN)[C@@H](OC)c1ccccc1	126137750	573372185	/nfs/dbraw/zinc/37/21/85/573372185.db2.gz	QSZQKIVOBWNAAC-MNOVXSKESA-N	0	0	190.246	0.839	10	30		ACEERN
C[C@H](CC=O)CCOS(C)(=O)=O	238371425	573372341	/nfs/dbraw/zinc/37/23/41/573372341.db2.gz	WZOPILXCESGMHF-SSDOTTSWSA-N	0	0	194.252	0.578	10	30		ACEERN
C=C[C@H](C)[C@@H]1NCCCOC1=O	238371850	573372506	/nfs/dbraw/zinc/37/25/06/573372506.db2.gz	AMMNLQHXOOFUOJ-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
CC(C)Cn1cc(N)cc(C#N)c1=O	33464430	573372509	/nfs/dbraw/zinc/37/25/09/573372509.db2.gz	FBCNNIWZTAQGCK-UHFFFAOYSA-N	0	0	191.234	0.958	10	30		ACEERN
CN1CC(Nc2nccc(C#N)n2)C1	307142523	573372579	/nfs/dbraw/zinc/37/25/79/573372579.db2.gz	FHEXVXWTWABRMV-UHFFFAOYSA-N	0	0	189.222	0.074	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)CCO	133079875	573372695	/nfs/dbraw/zinc/37/26/95/573372695.db2.gz	LVDOLLVYSRYOFX-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
N#C[C@@H]1C[C@H]2OCCC[C@@H]2N1	259610221	573372707	/nfs/dbraw/zinc/37/27/07/573372707.db2.gz	DUIBTGAXMZTIOB-BIIVOSGPSA-N	0	0	152.197	0.419	10	30		ACEERN
N#CCN(C(=O)CCC=O)C1CC1	308374272	573372821	/nfs/dbraw/zinc/37/28/21/573372821.db2.gz	MJVUEYIHEAWCMK-UHFFFAOYSA-N	0	0	180.207	0.480	10	30		ACEERN
N#CCC1(CON)CC1	86335329	573372839	/nfs/dbraw/zinc/37/28/39/573372839.db2.gz	RYUQTAFHNMQTKV-UHFFFAOYSA-N	0	0	126.159	0.571	10	30		ACEERN
C=C(C)[C@H](O)C[C@@H](C)CO	238371809	573372844	/nfs/dbraw/zinc/37/28/44/573372844.db2.gz	YUXIQODUFPLQNY-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
C#C[C@H](NN)[C@@H](OC)c1ccccc1	126138103	573373015	/nfs/dbraw/zinc/37/30/15/573373015.db2.gz	QSZQKIVOBWNAAC-QWRGUYRKSA-N	0	0	190.246	0.839	10	30		ACEERN
COC1=CC(=O)[C@@](C)(O)C=C1	238372178	573373568	/nfs/dbraw/zinc/37/35/68/573373568.db2.gz	MPLLGEGDLMMDKU-QMMMGPOBSA-N	0	0	154.165	0.407	10	30		ACEERN
CO[C@H]1OC(=O)C=C(Cl)C1=O	238371878	573373588	/nfs/dbraw/zinc/37/35/88/573373588.db2.gz	BNVTXQDMTJQNMW-LURJTMIESA-N	0	0	176.555	0.208	10	30		ACEERN
C[C@@H]1C(=O)N(CCC=O)C(=O)[C@H]1C	117871586	573373639	/nfs/dbraw/zinc/37/36/39/573373639.db2.gz	CWLIQHSDHSDRIH-BQBZGAKWSA-N	0	0	183.207	0.216	10	30		ACEERN
O=CCCC(=O)NCc1nccs1	308376738	573373650	/nfs/dbraw/zinc/37/36/50/573373650.db2.gz	OEDSJGMMDSZDRD-UHFFFAOYSA-N	0	0	198.247	0.738	10	30		ACEERN
CC[C@H](C#N)NCCNC(=O)N(C)C	133084880	573373660	/nfs/dbraw/zinc/37/36/60/573373660.db2.gz	KWUOQMHTRBHDMS-MRVPVSSYSA-N	0	0	198.270	0.149	10	30		ACEERN
C=CC[C@H](NC(C)=O)C(=O)N(C)C	308405768	573373673	/nfs/dbraw/zinc/37/36/73/573373673.db2.gz	JNSGFQVUPLXMHJ-QMMMGPOBSA-N	0	0	184.239	0.155	10	30		ACEERN
CC[C@@H](C#N)NCCNC(=O)N(C)C	133084711	573373724	/nfs/dbraw/zinc/37/37/24/573373724.db2.gz	KWUOQMHTRBHDMS-QMMMGPOBSA-N	0	0	198.270	0.149	10	30		ACEERN
CC(C)=CC(=O)[C@H]1CN(C)CCO1	117873880	573373744	/nfs/dbraw/zinc/37/37/44/573373744.db2.gz	FILUATCVVQIXKE-SNVBAGLBSA-N	0	0	183.251	0.852	10	30		ACEERN
OCC#C[C@@H]1CCCO1	258015578	573373749	/nfs/dbraw/zinc/37/37/49/573373749.db2.gz	BHSARABDMOAFBJ-SSDOTTSWSA-N	0	0	126.155	0.161	10	30		ACEERN
C=C(C)[C@H](O)C=O	117872992	573373765	/nfs/dbraw/zinc/37/37/65/573373765.db2.gz	MXORORWCJYYUMM-RXMQYKEDSA-N	0	0	100.117	0.122	10	30		ACEERN
O=C[C@@]12CCCN1C(=O)CC2	258014345	573373816	/nfs/dbraw/zinc/37/38/16/573373816.db2.gz	NFNKELJCBHTSOT-QMMMGPOBSA-N	0	0	153.181	0.340	10	30		ACEERN
O[C@@H](CNN=CC1CC1)C(F)(F)F	308375021	573373982	/nfs/dbraw/zinc/37/39/82/573373982.db2.gz	MZGHNNXCZPGUFC-LURJTMIESA-N	0	0	196.172	0.895	10	30		ACEERN
C#Cc1cc(C#N)cnc1N	117914591	573374007	/nfs/dbraw/zinc/37/40/07/573374007.db2.gz	PJWFNNSVTIOTLQ-UHFFFAOYSA-N	0	0	143.149	0.517	10	30		ACEERN
COC1=CC(=O)[C@H](C)[C@@H]1O	238372402	573374015	/nfs/dbraw/zinc/37/40/15/573374015.db2.gz	YEDDGPMINIIFDA-FFWSUHOLSA-N	0	0	142.154	0.096	10	30		ACEERN
COC1=CC(=O)[C@H](O)C(C)(C)C1	238372677	573377102	/nfs/dbraw/zinc/37/71/02/573377102.db2.gz	OIGHFNVFYMFPRD-QMMMGPOBSA-N	0	0	170.208	0.877	10	30		ACEERN
COC1=CC(=O)S[C@]1(C)CCO	238371388	573375044	/nfs/dbraw/zinc/37/50/44/573375044.db2.gz	RFJHLZVOSZIEET-MRVPVSSYSA-N	0	0	188.248	0.931	10	30		ACEERN
C=C[C@H](C)[C@@H](O)CCCO	238370904	573375091	/nfs/dbraw/zinc/37/50/91/573375091.db2.gz	MZQNZKDKUOBEQO-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
O=CCn1c(=O)oc2c(F)cccc21	107137938	573375093	/nfs/dbraw/zinc/37/50/93/573375093.db2.gz	NMRJEYPMEPSCKE-UHFFFAOYSA-N	0	0	195.149	0.933	10	30		ACEERN
N#C[C@@H]1C[C@H]2OCCC[C@H]2N1	259610227	573375113	/nfs/dbraw/zinc/37/51/13/573375113.db2.gz	DUIBTGAXMZTIOB-XLPZGREQSA-N	0	0	152.197	0.419	10	30		ACEERN
C=C(C)[C@@H](O)C[C@@H](C)CO	238372154	573375131	/nfs/dbraw/zinc/37/51/31/573375131.db2.gz	YUXIQODUFPLQNY-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
N#CCOC(=O)[C@@H](O)C1CCCC1	308376417	573375142	/nfs/dbraw/zinc/37/51/42/573375142.db2.gz	OAPJKLHBSCMHPW-QMMMGPOBSA-N	0	0	183.207	0.604	10	30		ACEERN
C[C@H](C=O)C[C@@H](C)CO	238371951	573375155	/nfs/dbraw/zinc/37/51/55/573375155.db2.gz	NFOHKHOVEJOZOT-NKWVEPMBSA-N	0	0	130.187	0.840	10	30		ACEERN
CC(C)=CC(=O)[C@@H]1CN(C)CCO1	117873877	573375165	/nfs/dbraw/zinc/37/51/65/573375165.db2.gz	FILUATCVVQIXKE-JTQLQIEISA-N	0	0	183.251	0.852	10	30		ACEERN
Cc1ncc(C#N)n1-c1cc[nH]n1	259430737	573375319	/nfs/dbraw/zinc/37/53/19/573375319.db2.gz	UHMLBBHNBOUMDB-UHFFFAOYSA-N	0	0	173.179	0.776	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](C)NC(C)=O	238372142	573375320	/nfs/dbraw/zinc/37/53/20/573375320.db2.gz	KSJXKWVUCILJFB-SVRRBLITSA-N	0	0	157.213	0.448	10	30		ACEERN
COC1=CC(=O)S[C@@]1(C)CCO	238371370	573375546	/nfs/dbraw/zinc/37/55/46/573375546.db2.gz	RFJHLZVOSZIEET-QMMMGPOBSA-N	0	0	188.248	0.931	10	30		ACEERN
C#CCONCC(=O)N[C@@H](C)CCC	308565827	573375783	/nfs/dbraw/zinc/37/57/83/573375783.db2.gz	HQSSPQCVKVLIDP-VIFPVBQESA-N	0	0	198.266	0.446	10	30		ACEERN
N#Cc1nc(C[C@@H]2CCOC2)oc1N	306622375	573375801	/nfs/dbraw/zinc/37/58/01/573375801.db2.gz	WJHMMSSIJNTJFS-LURJTMIESA-N	0	0	193.206	0.707	10	30		ACEERN
CC=C1C(=O)C=C(OC)[C@@H]1O	238371586	573375901	/nfs/dbraw/zinc/37/59/01/573375901.db2.gz	DDMWYJYEOXPDGR-SVGQVSJJSA-N	0	0	154.165	0.263	10	30		ACEERN
N#CC[C@H]1CO[C@@H](CCCO)O1	258018286	573375914	/nfs/dbraw/zinc/37/59/14/573375914.db2.gz	AHIQVCKGHSGQIH-JGVFFNPUSA-N	0	0	171.196	0.414	10	30		ACEERN
COC1=CC(=O)[C@@H](O)C(C)(C)C1	238371798	573375929	/nfs/dbraw/zinc/37/59/29/573375929.db2.gz	OIGHFNVFYMFPRD-MRVPVSSYSA-N	0	0	170.208	0.877	10	30		ACEERN
COC(=O)c1cc(O)c(C#N)cc1O	238370961	573376022	/nfs/dbraw/zinc/37/60/22/573376022.db2.gz	ABSHJLXGEOUWAR-UHFFFAOYSA-N	0	0	193.158	0.756	10	30		ACEERN
C[C@@H](C=O)C[C@@H](C)CO	238371595	573376087	/nfs/dbraw/zinc/37/60/87/573376087.db2.gz	NFOHKHOVEJOZOT-RNFRBKRXSA-N	0	0	130.187	0.840	10	30		ACEERN
N#C[C@@H]1C[C@@H]2OCCC[C@@H]2N1	259610223	573376100	/nfs/dbraw/zinc/37/61/00/573376100.db2.gz	DUIBTGAXMZTIOB-FXQIFTODSA-N	0	0	152.197	0.419	10	30		ACEERN
Cc1cc(C#N)nc(N2CCCN2)n1	306630503	573376110	/nfs/dbraw/zinc/37/61/10/573376110.db2.gz	FKAAAEWRKLRHJJ-UHFFFAOYSA-N	0	0	189.222	0.371	10	30		ACEERN
C=C(CO)C1CCS(=O)(=O)CC1	258331796	573376156	/nfs/dbraw/zinc/37/61/56/573376156.db2.gz	XCFAKPMBXHUWAS-UHFFFAOYSA-N	0	0	190.264	0.360	10	30		ACEERN
CCc1nc(=O)n(C)cc1C#N	259099791	573376157	/nfs/dbraw/zinc/37/61/57/573376157.db2.gz	PXUZHOHVZMHXNS-UHFFFAOYSA-N	0	0	163.180	0.214	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCC[C@H]1O	308376709	573376162	/nfs/dbraw/zinc/37/61/62/573376162.db2.gz	OBRCPUUXZRUDQY-RKDXNWHRSA-N	0	0	182.219	0.714	10	30		ACEERN
N#C[C@@H]1C[C@@H]2OCCC[C@H]2N1	259610225	573376173	/nfs/dbraw/zinc/37/61/73/573376173.db2.gz	DUIBTGAXMZTIOB-RNJXMRFFSA-N	0	0	152.197	0.419	10	30		ACEERN
O=CCn1c(=O)oc2cc(F)ccc21	107137930	573376242	/nfs/dbraw/zinc/37/62/42/573376242.db2.gz	FPVRVMNUGZQSPK-UHFFFAOYSA-N	0	0	195.149	0.933	10	30		ACEERN
CCCN(CC#N)C(=O)[C@@H]1CCO1	308376096	573376295	/nfs/dbraw/zinc/37/62/95/573376295.db2.gz	SEBLWARCACEHNB-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
N#CCOC(=O)[C@H](O)C1CCCC1	308376416	573376324	/nfs/dbraw/zinc/37/63/24/573376324.db2.gz	OAPJKLHBSCMHPW-MRVPVSSYSA-N	0	0	183.207	0.604	10	30		ACEERN
CN(C(=O)C#N)C(C)(C)C	258641084	573376379	/nfs/dbraw/zinc/37/63/79/573376379.db2.gz	FZWWXBGHXQPRST-UHFFFAOYSA-N	0	0	140.186	0.767	10	30		ACEERN
CCC=CC(O)=C(C#N)C(=O)NC	308376908	573376681	/nfs/dbraw/zinc/37/66/81/573376681.db2.gz	SSANBSBNGSKPQG-IQXGSHKSSA-N	0	0	180.207	0.407	10	30		ACEERN
C[C@@H]1C(=O)N(CCC=O)C(=O)[C@@H]1C	117871585	573376730	/nfs/dbraw/zinc/37/67/30/573376730.db2.gz	CWLIQHSDHSDRIH-KNVOCYPGSA-N	0	0	183.207	0.216	10	30		ACEERN
N#CC[C@@H]1CO[C@H](CCCO)O1	258018288	573376826	/nfs/dbraw/zinc/37/68/26/573376826.db2.gz	AHIQVCKGHSGQIH-SFYZADRCSA-N	0	0	171.196	0.414	10	30		ACEERN
C#CCCC(=O)N[C@H]1C[C@@H](OC)C1	308376105	573376837	/nfs/dbraw/zinc/37/68/37/573376837.db2.gz	SEKUGNQSCGQWGF-DTORHVGOSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCCC(=O)N1CC(C)(OC)C1	308376166	573376977	/nfs/dbraw/zinc/37/69/77/573376977.db2.gz	SIFCWHQHSZCICF-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
O=C[C@@H]1CCc2cncn2C1	107157386	573377079	/nfs/dbraw/zinc/37/70/79/573377079.db2.gz	SIGAOWDLVOKFOC-SSDOTTSWSA-N	0	0	150.181	0.644	10	30		ACEERN
CCC=CC(O)=C(C#N)C(=O)NC	308376909	573377148	/nfs/dbraw/zinc/37/71/48/573377148.db2.gz	SSANBSBNGSKPQG-KPJROHGDSA-N	0	0	180.207	0.407	10	30		ACEERN
CO[C@H]1OC=C[C@@H]1CC=O	238372962	573377244	/nfs/dbraw/zinc/37/72/44/573377244.db2.gz	GDYVUVGWIXWANO-BQBZGAKWSA-N	0	0	142.154	0.708	10	30		ACEERN
N#CCCc1nc(-c2cn[nH]n2)no1	236199067	573377249	/nfs/dbraw/zinc/37/72/49/573377249.db2.gz	DERMWEPHQFGEDD-UHFFFAOYSA-N	0	0	190.166	0.311	10	30		ACEERN
CO[C@H]1OC=C[C@H]1CC=O	238372978	573377321	/nfs/dbraw/zinc/37/73/21/573377321.db2.gz	GDYVUVGWIXWANO-RQJHMYQMSA-N	0	0	142.154	0.708	10	30		ACEERN
N#C[C@@H](N)c1ccc2[nH]c(=O)oc2c1	259099836	573377340	/nfs/dbraw/zinc/37/73/40/573377340.db2.gz	PZZMPHDWSJLZDN-ZCFIWIBFSA-N	0	0	189.174	0.644	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCC[C@H]1O	308376434	573377407	/nfs/dbraw/zinc/37/74/07/573377407.db2.gz	OBRCPUUXZRUDQY-DTWKUNHWSA-N	0	0	182.219	0.714	10	30		ACEERN
C=CCCN(C)C(=O)c1nonc1N	308566072	573377483	/nfs/dbraw/zinc/37/74/83/573377483.db2.gz	YIBITZIBPVCVAJ-UHFFFAOYSA-N	0	0	196.210	0.300	10	30		ACEERN
C=C[C@@](C)(C(=O)OC)[C@H](C)O	238372828	573377515	/nfs/dbraw/zinc/37/75/15/573377515.db2.gz	AFJMSSWQMZAWMR-POYBYMJQSA-N	0	0	158.197	0.733	10	30		ACEERN
O[C@H](CNN=CC1CC1)C(F)(F)F	308375022	573377632	/nfs/dbraw/zinc/37/76/32/573377632.db2.gz	MZGHNNXCZPGUFC-ZCFIWIBFSA-N	0	0	196.172	0.895	10	30		ACEERN
C=CCS[C@H](CO)COC	238372944	573377771	/nfs/dbraw/zinc/37/77/71/573377771.db2.gz	XAYWWRKCJRAIBC-SSDOTTSWSA-N	0	0	162.254	0.913	10	30		ACEERN
C[C@@H](C=O)c1ccnn1C	107156279	573377808	/nfs/dbraw/zinc/37/78/08/573377808.db2.gz	SIVGLCNFCAMHQE-LURJTMIESA-N	0	0	138.170	0.723	10	30		ACEERN
N#Cc1nc(C[C@H]2CCOC2)oc1N	306622376	573377812	/nfs/dbraw/zinc/37/78/12/573377812.db2.gz	WJHMMSSIJNTJFS-ZCFIWIBFSA-N	0	0	193.206	0.707	10	30		ACEERN
N#CC[C@@H]1CO[C@@H](CCCO)O1	258018283	573377815	/nfs/dbraw/zinc/37/78/15/573377815.db2.gz	AHIQVCKGHSGQIH-HTQZYQBOSA-N	0	0	171.196	0.414	10	30		ACEERN
N#Cc1ccnc([C@H]([NH3+])CC(=O)[O-])c1	306627889	573378545	/nfs/dbraw/zinc/37/85/45/573378545.db2.gz	JWTCLROLPJYJJM-SSDOTTSWSA-N	0	0	191.190	0.428	10	30		ACEERN
CSc1nnc(C#N)o1	259099973	573378118	/nfs/dbraw/zinc/37/81/18/573378118.db2.gz	FKZJHFNPSCGFAS-UHFFFAOYSA-N	0	0	141.155	0.663	10	30		ACEERN
CO[C@H]1OCCC(=O)C1=O	238373307	573378243	/nfs/dbraw/zinc/37/82/43/573378243.db2.gz	ZLYHXCJQGOEMQG-LURJTMIESA-N	0	0	144.126	0.000	10	30		ACEERN
O=C1NCCCCC[C@@H]1S	117966505	573378413	/nfs/dbraw/zinc/37/84/13/573378413.db2.gz	YTJCHVPWSCENEB-LURJTMIESA-N	0	0	159.254	0.975	10	30		ACEERN
N#CCCc1ncno1	236194012	573378451	/nfs/dbraw/zinc/37/84/51/573378451.db2.gz	XKZJIGHJFYTQIJ-UHFFFAOYSA-N	0	0	123.115	0.526	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](C)NC(C)=O	238372556	573378474	/nfs/dbraw/zinc/37/84/74/573378474.db2.gz	KSJXKWVUCILJFB-HTRCEHHLSA-N	0	0	157.213	0.448	10	30		ACEERN
C=C[C@@](C)(C(=O)OC)[C@@H](C)O	238372810	573380583	/nfs/dbraw/zinc/38/05/83/573380583.db2.gz	AFJMSSWQMZAWMR-HTRCEHHLSA-N	0	0	158.197	0.733	10	30		ACEERN
C=C[C@H](C)[C@H](C)[C@@H](O)CO	238372796	573380544	/nfs/dbraw/zinc/38/05/44/573380544.db2.gz	UTHXMTOTGMMHRN-FXQIFTODSA-N	0	0	144.214	0.798	10	30		ACEERN
C#C[C@@H](O)c1cnn(C)c1	83052875	573380472	/nfs/dbraw/zinc/38/04/72/573380472.db2.gz	BZEOZCUXJVAKAT-SSDOTTSWSA-N	0	0	136.154	0.087	10	30		ACEERN
COC1=CC(=O)[C@](C)(O)C=C1	238372985	573380563	/nfs/dbraw/zinc/38/05/63/573380563.db2.gz	MPLLGEGDLMMDKU-MRVPVSSYSA-N	0	0	154.165	0.407	10	30		ACEERN
COCC[C@@H](C)[N@H+](C)C/C(N)=N/O	162374322	573381669	/nfs/dbraw/zinc/38/16/69/573381669.db2.gz	TUDWAPPHZHRGAW-SSDOTTSWSA-N	0	0	189.259	0.090	10	30		ACEERN
C#Cc1cnc(OC)cc1C(=O)OC	238375899	573381676	/nfs/dbraw/zinc/38/16/76/573381676.db2.gz	YFWHTKXGIVENBS-UHFFFAOYSA-N	0	0	191.186	0.858	10	30		ACEERN
C#C[C@](C=O)(OC)[C@H]1COC(C)(C)O1	238376009	573381477	/nfs/dbraw/zinc/38/14/77/573381477.db2.gz	FVEXDCJMSSWHOW-PSASIEDQSA-N	0	0	198.218	0.355	10	30		ACEERN
COCCONC[C@@H](C)C#N	133203972	573381481	/nfs/dbraw/zinc/38/14/81/573381481.db2.gz	DOHIPSACJKLSLC-ZETCQYMHSA-N	0	0	158.201	0.314	10	30		ACEERN
CCC(=O)C#CC(=O)CC	118091641	573381488	/nfs/dbraw/zinc/38/14/88/573381488.db2.gz	YMWONGFXCYYAMV-UHFFFAOYSA-N	0	0	138.166	0.948	10	30		ACEERN
C=C[C@](C)(C(=O)OC)[C@H](C)O	238375820	573381533	/nfs/dbraw/zinc/38/15/33/573381533.db2.gz	AFJMSSWQMZAWMR-XPUUQOCRSA-N	0	0	158.197	0.733	10	30		ACEERN
O=CCCC(=O)N1CCC(=O)CC1	308371551	573381539	/nfs/dbraw/zinc/38/15/39/573381539.db2.gz	LCDHUTZLOXWZSB-UHFFFAOYSA-N	0	0	183.207	0.157	10	30		ACEERN
COC(=O)C12CC([C@@H](N)C#N)(C1)C2	238375264	573381623	/nfs/dbraw/zinc/38/16/23/573381623.db2.gz	RLTCARBVKBAGCC-GVWIPJJGSA-N	0	0	180.207	0.181	10	30		ACEERN
CC[C@H](C#N)NOCCOC	133195909	573381631	/nfs/dbraw/zinc/38/16/31/573381631.db2.gz	PVPQFAUJZDKOIN-SSDOTTSWSA-N	0	0	158.201	0.456	10	30		ACEERN
CC[C@H](CC#N)C(=O)c1cn(C)nn1	308567180	573381663	/nfs/dbraw/zinc/38/16/63/573381663.db2.gz	IIKRISYFKNMESI-SSDOTTSWSA-N	0	0	192.222	0.938	10	30		ACEERN
COc1cc(N)c(N)c(CC#N)c1	238374418	573382806	/nfs/dbraw/zinc/38/28/06/573382806.db2.gz	FCFYWKJSSKLEPI-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
C=CC#C[C@](C)(OC)[C@H](C)O	238374350	573385215	/nfs/dbraw/zinc/38/52/15/573385215.db2.gz	WHGSHRUTIFYGLN-IUCAKERBSA-N	0	0	154.209	0.962	10	30		ACEERN
CO[C@@H](C=O)c1cc(C)on1	107158308	573384690	/nfs/dbraw/zinc/38/46/90/573384690.db2.gz	CLYGDFNDEVXUSP-ZETCQYMHSA-N	0	0	155.153	0.869	10	30		ACEERN
CC#C[C@](C)(CO)OC	238375497	573384781	/nfs/dbraw/zinc/38/47/81/573384781.db2.gz	ACKWZOPHOKAUOZ-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C#CCC(=O)N1CC[C@H](C)[C@H]1CO	235579774	573384849	/nfs/dbraw/zinc/38/48/49/573384849.db2.gz	KFDCYLWWFKQAQL-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCNC(=O)c1cnc(C)o1	74733913	573384899	/nfs/dbraw/zinc/38/48/99/573384899.db2.gz	LSDJRMBRZNZMBI-UHFFFAOYSA-N	0	0	166.180	0.899	10	30		ACEERN
C=C[C@](C)(C(=O)OC)[C@@H](C)O	238375800	573385065	/nfs/dbraw/zinc/38/50/65/573385065.db2.gz	AFJMSSWQMZAWMR-SVRRBLITSA-N	0	0	158.197	0.733	10	30		ACEERN
COCCONC[C@H](C)C#N	133203806	573385086	/nfs/dbraw/zinc/38/50/86/573385086.db2.gz	DOHIPSACJKLSLC-SSDOTTSWSA-N	0	0	158.201	0.314	10	30		ACEERN
COC(=O)C12CC[C@](N)(C#N)C(C1)C2	238375780	573385105	/nfs/dbraw/zinc/38/51/05/573385105.db2.gz	VADCFEPWWVZPJI-GDRRJGKNSA-N	0	0	194.234	0.571	10	30		ACEERN
CO[C@H](C=O)c1ccccn1	107157466	573385164	/nfs/dbraw/zinc/38/51/64/573385164.db2.gz	WSQSSYSDVHZLNU-MRVPVSSYSA-N	0	0	151.165	0.968	10	30		ACEERN
CO[C@@H](C=O)c1cccnc1	107157468	573385158	/nfs/dbraw/zinc/38/51/58/573385158.db2.gz	DATRJOCHBMUJHL-QMMMGPOBSA-N	0	0	151.165	0.968	10	30		ACEERN
C[C@@H](CO)NC1=CC(=O)CCC1	238375046	573385316	/nfs/dbraw/zinc/38/53/16/573385316.db2.gz	RMDJTJSBBDHJFJ-ZETCQYMHSA-N	0	0	169.224	0.594	10	30		ACEERN
N#C/N=C/N1CCCC1	118230064	573387597	/nfs/dbraw/zinc/38/75/97/573387597.db2.gz	JKOROYFWCVXNMW-SOFGYWHQSA-N	0	0	123.159	0.592	10	30		ACEERN
N#Cc1nccn1Cc1cnns1	306269305	573387562	/nfs/dbraw/zinc/38/75/62/573387562.db2.gz	MJTXDDAQSKHEOT-UHFFFAOYSA-N	0	0	191.219	0.655	10	30		ACEERN
CO[C@@H](C=O)c1ccnn1C	107158043	573386565	/nfs/dbraw/zinc/38/65/65/573386565.db2.gz	KSJTYCYKKVIBQB-ZETCQYMHSA-N	0	0	154.169	0.307	10	30		ACEERN
CO[C@@H](C=O)c1ccccn1	107157464	573386574	/nfs/dbraw/zinc/38/65/74/573386574.db2.gz	WSQSSYSDVHZLNU-QMMMGPOBSA-N	0	0	151.165	0.968	10	30		ACEERN
COC(=O)C1=C(C)CC[C@H](O)C1=O	238376676	573386735	/nfs/dbraw/zinc/38/67/35/573386735.db2.gz	LMSVRTWIMBPNAG-LURJTMIESA-N	0	0	184.191	0.200	10	30		ACEERN
C[C@H]1C[C@@](C#N)(OCCO)CCO1	235585956	573386746	/nfs/dbraw/zinc/38/67/46/573386746.db2.gz	TVIOVWHOWQFRFV-IUCAKERBSA-N	0	0	185.223	0.457	10	30		ACEERN
COC1=C[C@H](O)C(C)(C)C1=O	238377656	573386850	/nfs/dbraw/zinc/38/68/50/573386850.db2.gz	HGGUUTIVHIQVAY-LURJTMIESA-N	0	0	156.181	0.487	10	30		ACEERN
Cc1ncc2n1C[C@H](C=O)CC2	107160318	573386985	/nfs/dbraw/zinc/38/69/85/573386985.db2.gz	WMMNAYOLZCJKDA-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
C[C@@H](C=O)C12OCC(C)(CO1)CO2	238377266	573387063	/nfs/dbraw/zinc/38/70/63/573387063.db2.gz	LCWCGVIWHFNXNH-UEJVZZJDSA-N	0	0	186.207	0.559	10	30		ACEERN
COC(=O)C1=C(C)C(O)=C(C=O)C1	238376331	573387213	/nfs/dbraw/zinc/38/72/13/573387213.db2.gz	TUSDSOJRQNBPDO-XQRVVYSFSA-N	0	0	182.175	0.891	10	30		ACEERN
C=CC#C[C@@H](C)O[C@@H](C)CO	238376765	573387244	/nfs/dbraw/zinc/38/72/44/573387244.db2.gz	GYFQBCWHTPQKAO-BDAKNGLRSA-N	0	0	154.209	0.962	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1C	306262453	573387253	/nfs/dbraw/zinc/38/72/53/573387253.db2.gz	YNLSOSPYNMMKCR-UHFFFAOYSA-N	0	0	148.165	0.565	10	30		ACEERN
COC(=O)C1=C(C)CC[C@@H](O)C1=O	238376614	573387261	/nfs/dbraw/zinc/38/72/61/573387261.db2.gz	LMSVRTWIMBPNAG-ZCFIWIBFSA-N	0	0	184.191	0.200	10	30		ACEERN
CCN(CCO)c1cnccc1C#N	135594081	573387435	/nfs/dbraw/zinc/38/74/35/573387435.db2.gz	ZKVYSBZVENWHAW-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](C)[C@H](O)C1	235580413	573387437	/nfs/dbraw/zinc/38/74/37/573387437.db2.gz	KGBOCONNPOJCAM-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
c1cnc([C@@H]2CO2)cn1	78237857	573387524	/nfs/dbraw/zinc/38/75/24/573387524.db2.gz	IJYPQHDSMAMCRG-LURJTMIESA-N	0	0	122.127	0.548	10	30		ACEERN
Cc1ncn2c1C[C@H](C=O)CC2	107160339	573387651	/nfs/dbraw/zinc/38/76/51/573387651.db2.gz	DVKXRAAWGPKEMX-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
Cc1ncc2n1CC[C@@H](C=O)C2	107160334	573387700	/nfs/dbraw/zinc/38/77/00/573387700.db2.gz	JSSONMRPEWOCEI-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
COC1C=C2C(=O)C=C[C@@H]21	238376987	573388097	/nfs/dbraw/zinc/38/80/97/573388097.db2.gz	CAMWJWVMPJGABK-NTSWFWBYSA-N	0	0	136.150	0.902	10	30		ACEERN
COC1C=C2C(=O)C=C[C@H]21	238377053	573387799	/nfs/dbraw/zinc/38/77/99/573387799.db2.gz	CAMWJWVMPJGABK-PHDIDXHHSA-N	0	0	136.150	0.902	10	30		ACEERN
CO[C@H]1O[C@@H](C)C(=O)C=C1C	238376724	573387882	/nfs/dbraw/zinc/38/78/82/573387882.db2.gz	LYXZBLLMWVSYLA-XPUUQOCRSA-N	0	0	156.181	0.893	10	30		ACEERN
CNOCCS	258013831	573388149	/nfs/dbraw/zinc/38/81/49/573388149.db2.gz	RANJHOKOSYXYNG-UHFFFAOYSA-N	0	0	107.178	0.067	10	30		ACEERN
CCOC(=O)CNCC(C)(C)C#N	308373583	573388313	/nfs/dbraw/zinc/38/83/13/573388313.db2.gz	RBINHYRZPZPZSZ-UHFFFAOYSA-N	0	0	184.239	0.689	10	30		ACEERN
COC(=O)C1=C(C)N[C@@H](C)CC1=O	238377224	573389267	/nfs/dbraw/zinc/38/92/67/573389267.db2.gz	CKZYWEGYJWKHCI-YFKPBYRVSA-N	0	0	183.207	0.384	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N[C@H](C)CCO	133278753	573389269	/nfs/dbraw/zinc/38/92/69/573389269.db2.gz	OMYYEPYLMQRLDP-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C#C[C@H](CCCCO)OC	238376843	573389127	/nfs/dbraw/zinc/38/91/27/573389127.db2.gz	PBWQLAQIMCVFSY-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
COC1=C[C@@H](O)C(C)(C)C1=O	238376590	573389502	/nfs/dbraw/zinc/38/95/02/573389502.db2.gz	HGGUUTIVHIQVAY-ZCFIWIBFSA-N	0	0	156.181	0.487	10	30		ACEERN
COC1=C[C@@](C)(O)CC1=O	238377195	573389508	/nfs/dbraw/zinc/38/95/08/573389508.db2.gz	GBLPDJLZJHWQQH-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N[C@@H](C)CCO	133283083	573389566	/nfs/dbraw/zinc/38/95/66/573389566.db2.gz	GMSMOVMETBWPCA-IUCAKERBSA-N	0	0	198.266	0.669	10	30		ACEERN
Cc1ncn2c1CC[C@@H](C=O)C2	107160325	573389623	/nfs/dbraw/zinc/38/96/23/573389623.db2.gz	ASOIYZWCBNVDGA-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
C[C@@H](C=O)[C@@H](C)CO	238377363	573389657	/nfs/dbraw/zinc/38/96/57/573389657.db2.gz	QQZFDCJFBSAIBQ-WDSKDSINSA-N	0	0	116.160	0.450	10	30		ACEERN
C=CC[C@@H](CO)CNC(=O)NOC	308379620	573389729	/nfs/dbraw/zinc/38/97/29/573389729.db2.gz	UGTOLTCFTLWYIW-SSDOTTSWSA-N	0	0	188.227	0.032	10	30		ACEERN
COC(=O)C1=C(C)N[C@H](C)CC1=O	238377241	573389804	/nfs/dbraw/zinc/38/98/04/573389804.db2.gz	CKZYWEGYJWKHCI-RXMQYKEDSA-N	0	0	183.207	0.384	10	30		ACEERN
C[C@@H](C#C[C@@H](C)C=O)C=O	238376640	573389826	/nfs/dbraw/zinc/38/98/26/573389826.db2.gz	WTTCPACLKMJAFM-OCAPTIKFSA-N	0	0	138.166	0.660	10	30		ACEERN
C[C@@H](C=O)C1OCCCO1	238377395	573389880	/nfs/dbraw/zinc/38/98/80/573389880.db2.gz	LTEVBJNPUARFNX-LURJTMIESA-N	0	0	144.170	0.584	10	30		ACEERN
N#Cc1cccn1CCn1cncn1	306268557	573390761	/nfs/dbraw/zinc/39/07/61/573390761.db2.gz	KBAYKKBUHLGLEJ-UHFFFAOYSA-N	0	0	187.206	0.651	10	30		ACEERN
Cc1ncn2c1C[C@@H](C=O)CC2	107160337	573390921	/nfs/dbraw/zinc/39/09/21/573390921.db2.gz	DVKXRAAWGPKEMX-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
N#Cc1ccc(N2CC[C@@H](O)C2)o1	306266987	573391049	/nfs/dbraw/zinc/39/10/49/573391049.db2.gz	GYQZORUGXVFCJI-SSDOTTSWSA-N	0	0	178.191	0.722	10	30		ACEERN
Cc1ncc2n1CC[C@H](C=O)C2	107160331	573391160	/nfs/dbraw/zinc/39/11/60/573391160.db2.gz	JSSONMRPEWOCEI-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
O=CC#CC1CCS(=O)(=O)CC1	258309727	573391245	/nfs/dbraw/zinc/39/12/45/573391245.db2.gz	VIHSQQUSCKMNFX-UHFFFAOYSA-N	0	0	186.232	0.014	10	30		ACEERN
C=CCO[C@@H](O)COC	238378448	573391253	/nfs/dbraw/zinc/39/12/53/573391253.db2.gz	KVKZKRMGDUUNSS-ZCFIWIBFSA-N	0	0	132.159	0.154	10	30		ACEERN
COC1CC(=O)C(=O)C1C	197334613	573391255	/nfs/dbraw/zinc/39/12/55/573391255.db2.gz	CQWBLRNHKGEIJD-YFKPBYRVSA-N	0	0	142.154	0.241	10	30		ACEERN
COC(=O)C1=C([C@@H](C)O)CCC1=O	238378826	573391291	/nfs/dbraw/zinc/39/12/91/573391291.db2.gz	PSKUFZVYULNCST-RXMQYKEDSA-N	0	0	184.191	0.200	10	30		ACEERN
COC(=O)C1=CC(=O)[C@]2(C)CCCN12	238379419	573391306	/nfs/dbraw/zinc/39/13/06/573391306.db2.gz	OBHRRIXXQIHKEE-JTQLQIEISA-N	0	0	195.218	0.481	10	30		ACEERN
COC1=C[C@](C)(O)C(C)=CC1=O	238378045	573391379	/nfs/dbraw/zinc/39/13/79/573391379.db2.gz	ZDAMJZXALIBUJM-VIFPVBQESA-N	0	0	168.192	0.797	10	30		ACEERN
COC(=O)c1cc(/C=N/O)c[nH]1	238378149	573391387	/nfs/dbraw/zinc/39/13/87/573391387.db2.gz	GKFSISZGFRMYRS-RUDMXATFSA-N	0	0	168.152	0.609	10	30		ACEERN
C=C(C)C[C@H](O)[C@@H](C)CO	238378101	573391420	/nfs/dbraw/zinc/39/14/20/573391420.db2.gz	JGDDLYUEPOSJTC-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@@H](CO)[C@@H]1CC(=O)C=CO1	238378451	573391485	/nfs/dbraw/zinc/39/14/85/573391485.db2.gz	AYDOBMSLXCYYRT-XPUUQOCRSA-N	0	0	156.181	0.487	10	30		ACEERN
C=C1C[C@H](OC)O[C@H](C)[C@H]1O	197336910	573391558	/nfs/dbraw/zinc/39/15/58/573391558.db2.gz	NVNVSNXHPXXXCV-PRJMDXOYSA-N	0	0	158.197	0.685	10	30		ACEERN
C=C1C=CC(C(=O)OC)=CC1=O	238379249	573391580	/nfs/dbraw/zinc/39/15/80/573391580.db2.gz	BRYHKFRZCAWHRC-UHFFFAOYSA-N	0	0	164.160	0.781	10	30		ACEERN
O=C([O-])C#CC[NH2+]C1CCC1	259434795	573391612	/nfs/dbraw/zinc/39/16/12/573391612.db2.gz	UHVJKZUPHRQASJ-UHFFFAOYSA-N	0	0	153.181	0.217	10	30		ACEERN
COC1=C[C@](C)(O)CC1=O	238378062	573392146	/nfs/dbraw/zinc/39/21/46/573392146.db2.gz	GBLPDJLZJHWQQH-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C=C1OC=C[C@@H]1CO	224087072	573391745	/nfs/dbraw/zinc/39/17/45/573391745.db2.gz	PONGAFQMWOIFLP-ZCFIWIBFSA-N	0	0	112.128	0.653	10	30		ACEERN
C=CC[C@@H]1N[C@@H](C(=O)OC)CC[C@H]1O	308379335	573391964	/nfs/dbraw/zinc/39/19/64/573391964.db2.gz	VIINGMYBPNQUFI-DJLDLDEBSA-N	0	0	199.250	0.217	10	30		ACEERN
N#Cc1cc[n+]([O-])c(C#N)c1	306158443	573391979	/nfs/dbraw/zinc/39/19/79/573391979.db2.gz	JVKMTFXXZYGFRQ-UHFFFAOYSA-N	0	0	145.121	0.063	10	30		ACEERN
C=CC[C@H](CO)CNC(=O)NOC	308379622	573392098	/nfs/dbraw/zinc/39/20/98/573392098.db2.gz	UGTOLTCFTLWYIW-ZETCQYMHSA-N	0	0	188.227	0.032	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)c1ccncc1	238378787	573392179	/nfs/dbraw/zinc/39/21/79/573392179.db2.gz	SLNGEMACXZSORY-IONNQARKSA-N	0	0	165.192	0.950	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)C1SCCS1	238378346	573392966	/nfs/dbraw/zinc/39/29/66/573392966.db2.gz	MYOQEXCTQFFFNA-NTSWFWBYSA-N	0	0	192.305	0.988	10	30		ACEERN
O=CCCc1ccc2c(=O)occ-2[nH]1	118276746	573392967	/nfs/dbraw/zinc/39/29/67/573392967.db2.gz	CKKNTHIBXQFNTN-UHFFFAOYSA-N	0	0	191.186	0.884	10	30		ACEERN
C=CC[C@](C)(O)[C@@H](C)CO	238379432	573393007	/nfs/dbraw/zinc/39/30/07/573393007.db2.gz	JNBWUSZGQKCEPC-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
O=CCn1c(=O)[nH]c2ccccc21	107164921	573393039	/nfs/dbraw/zinc/39/30/39/573393039.db2.gz	RBTVJTCQIQPZLK-UHFFFAOYSA-N	0	0	176.175	0.529	10	30		ACEERN
CC(=O)[C@H](CO)[C@@H](C)C=O	238378060	573393094	/nfs/dbraw/zinc/39/30/94/573393094.db2.gz	CZWSJJLEZKWNHC-CAHLUQPWSA-N	0	0	144.170	0.019	10	30		ACEERN
C=C(C[NH2+][C@@H]1C[C@@H]1C)C(=O)[O-]	235582227	573393097	/nfs/dbraw/zinc/39/30/97/573393097.db2.gz	SQNZXLLLVMMPIU-CAHLUQPWSA-N	0	0	155.197	0.625	10	30		ACEERN
N[C@H](C=O)c1ccc2[nH]cnc2c1	259094320	573393115	/nfs/dbraw/zinc/39/31/15/573393115.db2.gz	APFDMKGQDGTZRC-SSDOTTSWSA-N	0	0	175.191	0.762	10	30		ACEERN
CC(C)CN[C@@H](C#N)c1cn(C)nn1	308570798	573393140	/nfs/dbraw/zinc/39/31/40/573393140.db2.gz	KDORONZXQVBBPE-QMMMGPOBSA-N	0	0	193.254	0.625	10	30		ACEERN
C[C@@H](C=O)[C@@H](O)c1ccccn1	238378733	573393269	/nfs/dbraw/zinc/39/32/69/573393269.db2.gz	ZOQOPXICSFHFQL-IONNQARKSA-N	0	0	165.192	0.950	10	30		ACEERN
C[C@H](CCO)NC(=O)C1(C#N)CC1	133276919	573393336	/nfs/dbraw/zinc/39/33/36/573393336.db2.gz	UFGFDOHKXIOPRH-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
CO[C@@H]1C=C(C(C)=O)[C@H](OC)O1	238379741	573393384	/nfs/dbraw/zinc/39/33/84/573393384.db2.gz	HZRWUVIEXRWGBB-JGVFFNPUSA-N	0	0	172.180	0.477	10	30		ACEERN
C[C@H](C#C/C=C/Cl)NC=O	238378538	573393394	/nfs/dbraw/zinc/39/33/94/573393394.db2.gz	DZFCNOJCFCOQNN-OHCKJTPYSA-N	0	0	157.600	0.877	10	30		ACEERN
CC[C@H](C)[C@H](C#N)S(C)(=O)=O	86386770	573393441	/nfs/dbraw/zinc/39/34/41/573393441.db2.gz	WSULQEIGTNFENC-BQBZGAKWSA-N	0	0	175.253	0.969	10	30		ACEERN
CC[C@@H](C(N)=NO)n1cc(OC)cn1	308569000	573393493	/nfs/dbraw/zinc/39/34/93/573393493.db2.gz	ZWHGKKOKWCWMRR-ZETCQYMHSA-N	0	0	198.226	0.589	10	30		ACEERN
O=CCSc1ncc[nH]1	78240369	573395136	/nfs/dbraw/zinc/39/51/36/573395136.db2.gz	UAVQZOXKAMCQIS-UHFFFAOYSA-N	0	0	142.183	0.701	10	30		ACEERN
CCNC(=NN)c1ccncc1F	83094417	573394186	/nfs/dbraw/zinc/39/41/86/573394186.db2.gz	OGDHIGUHQRRBEY-UHFFFAOYSA-N	0	0	182.202	0.451	10	30		ACEERN
O=CCn1nnc2cc(F)ccc21	107166958	573395102	/nfs/dbraw/zinc/39/51/02/573395102.db2.gz	UISICWFMLNQYNP-UHFFFAOYSA-N	0	0	179.154	0.769	10	30		ACEERN
COC(=O)C1=CC(=O)CC(C)(C)N1	238378950	573394287	/nfs/dbraw/zinc/39/42/87/573394287.db2.gz	KDAQFTKRTWOLJU-UHFFFAOYSA-N	0	0	183.207	0.384	10	30		ACEERN
CO[C@@]1(C)C(=O)C=C(C)[C@]1(C)O	238378157	573394313	/nfs/dbraw/zinc/39/43/13/573394313.db2.gz	NJJUOWRHFDXRRS-IUCAKERBSA-N	0	0	170.208	0.672	10	30		ACEERN
CC[C@H](C)[C@@H](C#N)S(C)(=O)=O	86386766	573394408	/nfs/dbraw/zinc/39/44/08/573394408.db2.gz	WSULQEIGTNFENC-NKWVEPMBSA-N	0	0	175.253	0.969	10	30		ACEERN
C#CC(=O)[C@H](C)CC[C@@H](C)O	238378979	573394420	/nfs/dbraw/zinc/39/44/20/573394420.db2.gz	UPUOHXYEHOJAOM-HTQZYQBOSA-N	0	0	154.209	0.986	10	30		ACEERN
CO[C@H](C=O)c1cc(C)nn1C	107162027	573394493	/nfs/dbraw/zinc/39/44/93/573394493.db2.gz	GHOSGTFYNFMJJF-MRVPVSSYSA-N	0	0	168.196	0.615	10	30		ACEERN
COC(=O)c1cc(=O)cc[nH]1	238379001	573394503	/nfs/dbraw/zinc/39/45/03/573394503.db2.gz	OGDJOUGQNPJMFG-UHFFFAOYSA-N	0	0	153.137	0.087	10	30		ACEERN
Cc1cn(C)c([C@H](C#N)N(C)C)n1	259611188	573395113	/nfs/dbraw/zinc/39/51/13/573395113.db2.gz	FZVRSLCEPMZPLM-QMMMGPOBSA-N	0	0	178.239	0.855	10	30		ACEERN
O=CCn1nnc2ccc(F)cc21	107166955	573394542	/nfs/dbraw/zinc/39/45/42/573394542.db2.gz	VHQZEFDSRGEUJO-UHFFFAOYSA-N	0	0	179.154	0.769	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NCCOC	308378779	573394643	/nfs/dbraw/zinc/39/46/43/573394643.db2.gz	UADUJEHLOYNQLJ-MRVPVSSYSA-N	0	0	184.239	0.344	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H](C)OC	224190034	573394723	/nfs/dbraw/zinc/39/47/23/573394723.db2.gz	JKLDYVSLUCDKIO-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@H](C(N)=NO)n1cc(OC)cn1	308568999	573394847	/nfs/dbraw/zinc/39/48/47/573394847.db2.gz	ZWHGKKOKWCWMRR-SSDOTTSWSA-N	0	0	198.226	0.589	10	30		ACEERN
N#CCc1ncc(-c2cc[nH]n2)nn1	259611175	573394890	/nfs/dbraw/zinc/39/48/90/573394890.db2.gz	FZMTWZWBRYGCRD-UHFFFAOYSA-N	0	0	186.178	0.328	10	30		ACEERN
CC[C@H](C)[C@H](O)C=O	86388461	573394892	/nfs/dbraw/zinc/39/48/92/573394892.db2.gz	IBQPEMCNMXJFSB-NTSWFWBYSA-N	0	0	116.160	0.592	10	30		ACEERN
C#CCONCC(=O)NC(C)(C)CC	308570622	573395040	/nfs/dbraw/zinc/39/50/40/573395040.db2.gz	KBPDGKKICAEJNG-UHFFFAOYSA-N	0	0	198.266	0.446	10	30		ACEERN
CC[C@@H](C)[C@H](C#N)S(C)(=O)=O	86386769	573397183	/nfs/dbraw/zinc/39/71/83/573397183.db2.gz	WSULQEIGTNFENC-RQJHMYQMSA-N	0	0	175.253	0.969	10	30		ACEERN
COCC(C)(C)N(C)C[C@@](C)(N)C#N	308572969	573401037	/nfs/dbraw/zinc/40/10/37/573401037.db2.gz	LHYPOFZOSDBXHV-JTQLQIEISA-N	0	0	199.298	0.584	10	30		ACEERN
CCCNC(=O)N[C@@H](C)CC#N	50391393	573401103	/nfs/dbraw/zinc/40/11/03/573401103.db2.gz	XBKKHDDDDOKXLK-ZETCQYMHSA-N	0	0	169.228	0.998	10	30		ACEERN
CO[C@H](C=O)SC	238388925	573405496	/nfs/dbraw/zinc/40/54/96/573405496.db2.gz	VJJPLGPNAXHQIR-BYPYZUCNSA-N	0	0	120.173	0.521	10	30		ACEERN
CC(=O)N(C)[C@H](C)C=O	118490528	573408395	/nfs/dbraw/zinc/40/83/95/573408395.db2.gz	VVNCFCIJLUEUAW-RXMQYKEDSA-N	0	0	129.159	0.052	10	30		ACEERN
COC1=CC(=O)N[C@H]2C[C@@H](C#N)[C@@H]12	238387288	573400569	/nfs/dbraw/zinc/40/05/69/573400569.db2.gz	QNSNLOCQKLFDHN-ATVXKPNKSA-N	0	0	178.191	0.175	10	30		ACEERN
CON[C@@H]1CCC[C@@H]1C#N	83099506	573400587	/nfs/dbraw/zinc/40/05/87/573400587.db2.gz	MRLVAFKPXOTJGS-RNFRBKRXSA-N	0	0	140.186	0.830	10	30		ACEERN
CC(=O)C1=CN[C@@H](C)C(C(C)=O)=C1	238388496	573400596	/nfs/dbraw/zinc/40/05/96/573400596.db2.gz	KKRGSYGKGONWQB-LURJTMIESA-N	0	0	179.219	0.966	10	30		ACEERN
C[C@H](CC#N)NS(=O)(=O)C(F)F	50391528	573400602	/nfs/dbraw/zinc/40/06/02/573400602.db2.gz	WADLEQXCQYSGFL-SCSAIBSYSA-N	0	0	198.194	0.431	10	30		ACEERN
CCCNC(=O)N[C@H](C)CC#N	50391394	573400823	/nfs/dbraw/zinc/40/08/23/573400823.db2.gz	XBKKHDDDDOKXLK-SSDOTTSWSA-N	0	0	169.228	0.998	10	30		ACEERN
CCn1nc(C#N)c2c1CCNC2	257810000	573400882	/nfs/dbraw/zinc/40/08/82/573400882.db2.gz	ADPRYPBKJGFSNW-UHFFFAOYSA-N	0	0	176.223	0.420	10	30		ACEERN
CON[C@@H]1CCC[C@H]1C#N	83099508	573400936	/nfs/dbraw/zinc/40/09/36/573400936.db2.gz	MRLVAFKPXOTJGS-NKWVEPMBSA-N	0	0	140.186	0.830	10	30		ACEERN
O=C(CCS)NC1CC1	118402995	573401770	/nfs/dbraw/zinc/40/17/70/573401770.db2.gz	QURBICGMUXVVIL-UHFFFAOYSA-N	0	0	145.227	0.585	10	30		ACEERN
N#Cc1cc([C@H](N)C(F)(F)F)[nH]n1	259439575	573403405	/nfs/dbraw/zinc/40/34/05/573403405.db2.gz	JYJOIHREVWMVDY-YFKPBYRVSA-N	0	0	190.128	0.843	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)C(C)(C)CO	133439575	573401841	/nfs/dbraw/zinc/40/18/41/573401841.db2.gz	YQRCUGULMMHPBV-MRVPVSSYSA-N	0	0	198.266	0.765	10	30		ACEERN
OCC#CC1CCOCC1	258342919	573401875	/nfs/dbraw/zinc/40/18/75/573401875.db2.gz	XXQMCIPOESEACM-UHFFFAOYSA-N	0	0	140.182	0.409	10	30		ACEERN
COc1cc(O)c2[nH]cccc-2c1=O	238387500	573401898	/nfs/dbraw/zinc/40/18/98/573401898.db2.gz	GRTLQJDTXNRYSO-HZGVNTEJSA-N	0	0	191.186	0.294	10	30		ACEERN
CCON[C@H](C#N)CC	83116304	573402678	/nfs/dbraw/zinc/40/26/78/573402678.db2.gz	OHASGBHBGJLECG-LURJTMIESA-N	0	0	128.175	0.830	10	30		ACEERN
CO[C@H](C=O)OC(C)(C)C	238388357	573402084	/nfs/dbraw/zinc/40/20/84/573402084.db2.gz	LNRWUOVDSJNOEA-LURJTMIESA-N	0	0	146.186	0.973	10	30		ACEERN
NC1=C(F)C=C=NC1Cl	642816048	573402085	/nfs/dbraw/zinc/40/20/85/573402085.db2.gz	VYTFFYPKMLSROV-UHFFFAOYSA-N	0	0	145.544	0.419	10	30		ACEERN
CS[C@@](C)(C#N)CO	224084258	573402112	/nfs/dbraw/zinc/40/21/12/573402112.db2.gz	YNENVIAAWJUMRA-YFKPBYRVSA-N	0	0	131.200	0.624	10	30		ACEERN
COC1=CC(=O)N[C@@H]2C[C@@H](C#N)[C@@H]12	238387253	573402200	/nfs/dbraw/zinc/40/22/00/573402200.db2.gz	QNSNLOCQKLFDHN-CCGCGBOQSA-N	0	0	178.191	0.175	10	30		ACEERN
Cn1[nH]c2cc(C#N)ccc2c1=O	257810957	573402277	/nfs/dbraw/zinc/40/22/77/573402277.db2.gz	ATKZFPZGVIKMHM-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
C=C[C@]1(O)CCC[C@H]1O	118403937	573402395	/nfs/dbraw/zinc/40/23/95/573402395.db2.gz	KIULFSIEVPJRJQ-RQJHMYQMSA-N	0	0	128.171	0.448	10	30		ACEERN
CN(C(=O)CC#N)C(C)(C)CO	133439184	573402410	/nfs/dbraw/zinc/40/24/10/573402410.db2.gz	XPQMCCIFQBUSHL-UHFFFAOYSA-N	0	0	170.212	0.129	10	30		ACEERN
CONCc1cccnc1C#N	83099530	573402437	/nfs/dbraw/zinc/40/24/37/573402437.db2.gz	PUQKEMFLCMTGHY-UHFFFAOYSA-N	0	0	163.180	0.604	10	30		ACEERN
C#CCN(CC)C(=O)c1cc(N)n[nH]1	129868281	573402450	/nfs/dbraw/zinc/40/24/50/573402450.db2.gz	IMPGWLPRLKMZCJ-UHFFFAOYSA-N	0	0	192.222	0.087	10	30		ACEERN
CSc1c(O)ccn1C	238388510	573402513	/nfs/dbraw/zinc/40/25/13/573402513.db2.gz	LJVLGJFNMKSDAN-LURJTMIESA-N	0	0	143.211	0.704	10	30		ACEERN
CC(C)S(=O)(=O)N[C@@H](C)CC#N	50391596	573402514	/nfs/dbraw/zinc/40/25/14/573402514.db2.gz	WHZHAQQVEYTIIU-ZETCQYMHSA-N	0	0	190.268	0.616	10	30		ACEERN
COC1=CC(=O)N[C@@H]2C[C@H](C#N)[C@@H]12	238387274	573402543	/nfs/dbraw/zinc/40/25/43/573402543.db2.gz	QNSNLOCQKLFDHN-HCVRKRLWSA-N	0	0	178.191	0.175	10	30		ACEERN
COc1nc(C#N)ccc1O	118435400	573402550	/nfs/dbraw/zinc/40/25/50/573402550.db2.gz	NZQIJDPZNQYSRI-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
COc1c([N+](=O)[O-])ccnc1C#N	118395604	573402582	/nfs/dbraw/zinc/40/25/82/573402582.db2.gz	VJCLVBAMDYFTAN-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
C[C@@H](CC#N)NS(=O)(=O)C(F)F	50391526	573403117	/nfs/dbraw/zinc/40/31/17/573403117.db2.gz	WADLEQXCQYSGFL-BYPYZUCNSA-N	0	0	198.194	0.431	10	30		ACEERN
CCOC(=O)NCCN[C@H](C)CC#N	308575716	573403194	/nfs/dbraw/zinc/40/31/94/573403194.db2.gz	DJAAWFIOBGMRSL-MRVPVSSYSA-N	0	0	199.254	0.624	10	30		ACEERN
C#CCN(CC#N)CCC1(O)CC1	308380070	573403201	/nfs/dbraw/zinc/40/32/01/573403201.db2.gz	PTFQSQHYXLWUOU-UHFFFAOYSA-N	0	0	178.235	0.360	10	30		ACEERN
COc1cc(O)c2[nH]cccc-2c1=O	238387486	573403270	/nfs/dbraw/zinc/40/32/70/573403270.db2.gz	GRTLQJDTXNRYSO-IMTBSYHQSA-N	0	0	191.186	0.294	10	30		ACEERN
C[C@@H](CC#N)OCCO	238387696	573404007	/nfs/dbraw/zinc/40/40/07/573404007.db2.gz	MZSIPTUCURRGRO-LURJTMIESA-N	0	0	129.159	0.297	10	30		ACEERN
CC[C@H](C#N)N(C)C(C)(C)CO	133453735	573403795	/nfs/dbraw/zinc/40/37/95/573403795.db2.gz	SBTNMNSXJGNQFD-MRVPVSSYSA-N	0	0	170.256	0.991	10	30		ACEERN
N#Cc1nccn1-c1ccon1	259439838	573403824	/nfs/dbraw/zinc/40/38/24/573403824.db2.gz	MYKVSYUMDZBFSO-UHFFFAOYSA-N	0	0	160.136	0.732	10	30		ACEERN
CN(C(=O)C1(C#N)CC1)C(C)(C)CO	133438587	573403844	/nfs/dbraw/zinc/40/38/44/573403844.db2.gz	UFLUQBHTHFTYJW-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
CO[C@H]1C(=O)C(=O)CC1C(C)C	238388460	573403978	/nfs/dbraw/zinc/40/39/78/573403978.db2.gz	RSVNEXTZPDJDDZ-DTWKUNHWSA-N	0	0	170.208	0.527	10	30		ACEERN
O=CCn1c(=O)[nH]c2c(F)cccc21	107182597	573404846	/nfs/dbraw/zinc/40/48/46/573404846.db2.gz	HACVCDATQHYGAU-UHFFFAOYSA-N	0	0	194.165	0.668	10	30		ACEERN
CON[C@H]1CCC[C@H]1C#N	83099509	573404707	/nfs/dbraw/zinc/40/47/07/573404707.db2.gz	MRLVAFKPXOTJGS-BQBZGAKWSA-N	0	0	140.186	0.830	10	30		ACEERN
CCOCCOc1ncncc1C#N	308575268	573404730	/nfs/dbraw/zinc/40/47/30/573404730.db2.gz	HAMQWELMOSIOLV-UHFFFAOYSA-N	0	0	193.206	0.764	10	30		ACEERN
CCOC[C@H](O)C[C@](C)(C#N)C(C)=O	308576247	573405426	/nfs/dbraw/zinc/40/54/26/573405426.db2.gz	HOMPUOHNTHLQGC-NXEZZACHSA-N	0	0	199.250	0.893	10	30		ACEERN
C=CC[C@@H](O)[C@@H](C)C=O	238380446	573406033	/nfs/dbraw/zinc/40/60/33/573406033.db2.gz	VRMFXJMSSGHVBD-NKWVEPMBSA-N	0	0	128.171	0.758	10	30		ACEERN
COC(=O)[C@@]1(C#N)CCCNC1	238389989	573406056	/nfs/dbraw/zinc/40/60/56/573406056.db2.gz	AXJJUMIOGJKWTA-MRVPVSSYSA-N	0	0	168.196	0.053	10	30		ACEERN
C[C@H](C#N)c1cc(N)on1	107217437	573408934	/nfs/dbraw/zinc/40/89/34/573408934.db2.gz	NPTRSTSKMPSHOD-SCSAIBSYSA-N	0	0	137.142	0.884	10	30		ACEERN
CCOC[C@@H](O)C[C@](C)(C#N)C(C)=O	308576251	573407058	/nfs/dbraw/zinc/40/70/58/573407058.db2.gz	HOMPUOHNTHLQGC-VHSXEESVSA-N	0	0	199.250	0.893	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@](C)(O)O1	238388805	573407069	/nfs/dbraw/zinc/40/70/69/573407069.db2.gz	BUHNGNVANNGDHV-HTRCEHHLSA-N	0	0	156.181	0.834	10	30		ACEERN
CN1CC(=O)Nc2c1cn(C)c2C#N	259441958	573407248	/nfs/dbraw/zinc/40/72/48/573407248.db2.gz	VNOJMRKQUGCCHM-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
C#C[C@]1(C(=O)OC)C[C@H]1C	238389953	573407356	/nfs/dbraw/zinc/40/73/56/573407356.db2.gz	VHCHEDHHQVPOOL-SVRRBLITSA-N	0	0	138.166	0.819	10	30		ACEERN
C[C@@H](C=O)[C@H](O)c1ccncc1	238380761	573407385	/nfs/dbraw/zinc/40/73/85/573407385.db2.gz	SLNGEMACXZSORY-CBAPKCEASA-N	0	0	165.192	0.950	10	30		ACEERN
O=C1ON=C2CCC[C@@H]12	107217163	573407411	/nfs/dbraw/zinc/40/74/11/573407411.db2.gz	HJPDCAILLJLJOY-SCSAIBSYSA-N	0	0	125.127	0.699	10	30		ACEERN
C[C@@H](C=O)[C@H]1CC=CC1=O	238380931	573407433	/nfs/dbraw/zinc/40/74/33/573407433.db2.gz	SAJOMRUAWMVBRJ-NKWVEPMBSA-N	0	0	138.166	0.967	10	30		ACEERN
N[C@H](C=O)c1ccc2c(c1)OCCO2	259441980	573407509	/nfs/dbraw/zinc/40/75/09/573407509.db2.gz	PZZMIKFYYGHXMS-MRVPVSSYSA-N	0	0	193.202	0.657	10	30		ACEERN
C[C@@H](C=O)[C@H](O)c1ccccn1	238380725	573407512	/nfs/dbraw/zinc/40/75/12/573407512.db2.gz	ZOQOPXICSFHFQL-CBAPKCEASA-N	0	0	165.192	0.950	10	30		ACEERN
C[C@@H](CO)[C@H]1CC(=O)C=CO1	238380778	573407571	/nfs/dbraw/zinc/40/75/71/573407571.db2.gz	AYDOBMSLXCYYRT-POYBYMJQSA-N	0	0	156.181	0.487	10	30		ACEERN
CCOC[C@@H](O)C[C@@](C)(C#N)C(C)=O	308576249	573407590	/nfs/dbraw/zinc/40/75/90/573407590.db2.gz	HOMPUOHNTHLQGC-UWVGGRQHSA-N	0	0	199.250	0.893	10	30		ACEERN
CCOC[C@H](O)C[C@@](C)(C#N)C(C)=O	308576252	573407596	/nfs/dbraw/zinc/40/75/96/573407596.db2.gz	HOMPUOHNTHLQGC-ZJUUUORDSA-N	0	0	199.250	0.893	10	30		ACEERN
C[C@@H](C=O)[C@H]1CC(=O)[C@@](C)(O)CC1=O	238380832	573407604	/nfs/dbraw/zinc/40/76/04/573407604.db2.gz	HSTHZOOQYSQQFV-PJKMHFRUSA-N	0	0	198.218	0.121	10	30		ACEERN
C[C@@H](C=O)[C@H](O)c1cccnc1	238380738	573407709	/nfs/dbraw/zinc/40/77/09/573407709.db2.gz	PNTUGZWJXQAZJN-CBAPKCEASA-N	0	0	165.192	0.950	10	30		ACEERN
C#CCONCC(=O)NC1CCCC1	308575372	573408140	/nfs/dbraw/zinc/40/81/40/573408140.db2.gz	MIHBRYUZVAOHRG-UHFFFAOYSA-N	0	0	196.250	0.200	10	30		ACEERN
COC1=C[C@@H]2C[C@@H]2C(=O)C1=O	238389157	573408158	/nfs/dbraw/zinc/40/81/58/573408158.db2.gz	JHONHQWRAADIDF-WHFBIAKZSA-N	0	0	152.149	0.305	10	30		ACEERN
CC1(C)CC(=O)N(CCC=O)N1	258646996	573408166	/nfs/dbraw/zinc/40/81/66/573408166.db2.gz	ZHHZQSAPHROJQK-UHFFFAOYSA-N	0	0	170.212	0.091	10	30		ACEERN
N#CCc1cc(N)on1	107217090	573408183	/nfs/dbraw/zinc/40/81/83/573408183.db2.gz	HGXPFQZFDANUIG-UHFFFAOYSA-N	0	0	123.115	0.323	10	30		ACEERN
C[C@H]1C(=O)ON=C1C1CC1	107217596	573408193	/nfs/dbraw/zinc/40/81/93/573408193.db2.gz	BONPYSCRDSAGAE-SCSAIBSYSA-N	0	0	139.154	0.945	10	30		ACEERN
COC1=C[C@H](O)[C@@H]2C[C@@H]2C1=O	238389438	573408249	/nfs/dbraw/zinc/40/82/49/573408249.db2.gz	HJBUKXWIXJPRFJ-SRQIZXRXSA-N	0	0	154.165	0.096	10	30		ACEERN
C[C@@H]1C(C#N)C(=O)CN1C	107217498	573408252	/nfs/dbraw/zinc/40/82/52/573408252.db2.gz	SYHYLGBLBBTCCP-PHDIDXHHSA-N	0	0	138.170	0.029	10	30		ACEERN
C#C[C@]1(C(=O)OC)C[C@@H]1C	238389937	573408289	/nfs/dbraw/zinc/40/82/89/573408289.db2.gz	VHCHEDHHQVPOOL-XPUUQOCRSA-N	0	0	138.166	0.819	10	30		ACEERN
Cc1nc(-c2snnc2C#N)n[nH]1	259610839	573408343	/nfs/dbraw/zinc/40/83/43/573408343.db2.gz	GSDJDDDSQBEIKT-UHFFFAOYSA-N	0	0	192.207	0.503	10	30		ACEERN
CO[C@@H]1C(=O)C=C[C@@H]1OC(C)=O	238389419	573408347	/nfs/dbraw/zinc/40/83/47/573408347.db2.gz	YMURQPTVMNZHKI-JGVFFNPUSA-N	0	0	170.164	0.072	10	30		ACEERN
COC1=C[C@@H](O)[C@@H]2C[C@@H]2C1=O	238388927	573408383	/nfs/dbraw/zinc/40/83/83/573408383.db2.gz	HJBUKXWIXJPRFJ-NGJCXOISSA-N	0	0	154.165	0.096	10	30		ACEERN
N[C@@H](C=O)c1ccc2c(c1)OCCO2	259441983	573408448	/nfs/dbraw/zinc/40/84/48/573408448.db2.gz	PZZMIKFYYGHXMS-QMMMGPOBSA-N	0	0	193.202	0.657	10	30		ACEERN
C[C@@H](C#N)c1cc(=O)o[nH]1	107217475	573408475	/nfs/dbraw/zinc/40/84/75/573408475.db2.gz	VBVRKJNVZVEBJA-BYPYZUCNSA-N	0	0	138.126	0.595	10	30		ACEERN
N#CCc1cc(=O)o[nH]1	107217105	573408558	/nfs/dbraw/zinc/40/85/58/573408558.db2.gz	SZWSTYQURIBGGP-UHFFFAOYSA-N	0	0	124.099	0.446	10	30		ACEERN
C[C@H](C=O)CSC(N)=S	238390070	573408568	/nfs/dbraw/zinc/40/85/68/573408568.db2.gz	SHHJXVHHRYNTJL-SCSAIBSYSA-N	0	0	163.267	0.798	10	30		ACEERN
COc1cc2c(cc1C#N)CNC2=O	238389327	573408699	/nfs/dbraw/zinc/40/86/99/573408699.db2.gz	MMVABMXFQDYYHI-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
CON=CC(=O)N[C@@H]1[C@H]2CCC[C@H]21	308385918	573408781	/nfs/dbraw/zinc/40/87/81/573408781.db2.gz	WZCMCJMSFPKTIT-QMSLJYSESA-N	0	0	182.223	0.533	10	30		ACEERN
C=CC[P@](=O)([O-])CCC[NH3+]	78279475	573408832	/nfs/dbraw/zinc/40/88/32/573408832.db2.gz	ROAAYNAKBLTWBK-UHFFFAOYSA-N	0	0	163.157	0.792	10	30		ACEERN
Cc1n[nH]c(C)c1[C@@H](N)C#N	83116890	573408864	/nfs/dbraw/zinc/40/88/64/573408864.db2.gz	LWRACFUYOGKHPW-LURJTMIESA-N	0	0	150.185	0.550	10	30		ACEERN
CC1=CC(=O)[C@H](C)[C@H]1C(=O)OCCO	308576817	573408870	/nfs/dbraw/zinc/40/88/70/573408870.db2.gz	HVUCXDFEDDHPBX-CBAPKCEASA-N	0	0	198.218	0.303	10	30		ACEERN
Cn1c(C#N)cnc1-c1ncco1	259441778	573409766	/nfs/dbraw/zinc/40/97/66/573409766.db2.gz	VIRODJFNYRVPQM-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C=C[C@@H]1CC1(CO)CO	34091644	573409770	/nfs/dbraw/zinc/40/97/70/573409770.db2.gz	ACPFNEOPZYERID-ZCFIWIBFSA-N	0	0	128.171	0.163	10	30		ACEERN
C=CCN1C(=O)C[C@@H](CO)[C@H]1C	259440506	573409890	/nfs/dbraw/zinc/40/98/90/573409890.db2.gz	ONHZDDDSXMTAEU-SFYZADRCSA-N	0	0	169.224	0.402	10	30		ACEERN
C=C(Cl)[C@H](CO)OC	238381932	573409909	/nfs/dbraw/zinc/40/99/09/573409909.db2.gz	RAZXTMMRTLCFFX-YFKPBYRVSA-N	0	0	136.578	0.746	10	30		ACEERN
C#CCN[C@@H](C#N)c1c(C)n[nH]c1C	83116940	573409917	/nfs/dbraw/zinc/40/99/17/573409917.db2.gz	WHFSPXSBRXXLNA-VIFPVBQESA-N	0	0	188.234	0.814	10	30		ACEERN
C[C@@H](O)CC[C@@H]1C=CC(=O)CO1	238381249	573409978	/nfs/dbraw/zinc/40/99/78/573409978.db2.gz	PDBHYOPRJSWYQK-VXNVDRBHSA-N	0	0	170.208	0.672	10	30		ACEERN
Cc1nnc(COC(=O)CC#N)o1	308386442	573410999	/nfs/dbraw/zinc/41/09/99/573410999.db2.gz	USWXUVBRLKNRBV-UHFFFAOYSA-N	0	0	181.151	0.335	10	30		ACEERN
CO[C@H]1O[C@H](C)C(=O)C=C1C	238381756	573411037	/nfs/dbraw/zinc/41/10/37/573411037.db2.gz	LYXZBLLMWVSYLA-SVRRBLITSA-N	0	0	156.181	0.893	10	30		ACEERN
CCC1=NOC(=O)[C@H]1C	107217276	573411060	/nfs/dbraw/zinc/41/10/60/573411060.db2.gz	KOQGOHGHIDJVDX-BYPYZUCNSA-N	0	0	127.143	0.945	10	30		ACEERN
C[C@H](C#N)c1cc(N)n[nH]1	107217425	573411181	/nfs/dbraw/zinc/41/11/81/573411181.db2.gz	KEVLWWGMTQPNPT-SCSAIBSYSA-N	0	0	136.158	0.619	10	30		ACEERN
C[C@@H]1C(=O)ON=C1C1CC1	107217600	573411272	/nfs/dbraw/zinc/41/12/72/573411272.db2.gz	BONPYSCRDSAGAE-BYPYZUCNSA-N	0	0	139.154	0.945	10	30		ACEERN
C=CC[C@@](C)(O)[C@@H](C)CO	238381565	573411303	/nfs/dbraw/zinc/41/13/03/573411303.db2.gz	JNBWUSZGQKCEPC-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CCOc1cncc(N)n1	83119774	573411325	/nfs/dbraw/zinc/41/13/25/573411325.db2.gz	OWCPXBYAHXNNHZ-UHFFFAOYSA-N	0	0	151.169	0.624	10	30		ACEERN
CC1=CC(=O)[C@@H](C)[C@@H]1C(=O)OCCO	308576821	573411335	/nfs/dbraw/zinc/41/13/35/573411335.db2.gz	HVUCXDFEDDHPBX-VXNVDRBHSA-N	0	0	198.218	0.303	10	30		ACEERN
C#CCONC(=O)CCC(=O)OCC	308578427	573411358	/nfs/dbraw/zinc/41/13/58/573411358.db2.gz	NWDCTSNDFOKKNH-UHFFFAOYSA-N	0	0	199.206	0.011	10	30		ACEERN
O=C1C=C2CCC(=O)N2CC1	118627813	573411369	/nfs/dbraw/zinc/41/13/69/573411369.db2.gz	PDSOPCFQFUBWAP-UHFFFAOYSA-N	0	0	151.165	0.466	10	30		ACEERN
C#CC[C@H](C)OCCO	238383765	573415591	/nfs/dbraw/zinc/41/55/91/573415591.db2.gz	JBXDMHBBQFQJPI-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
COC1[C@@H](C=O)CC[C@@H]1C=O	238382682	573411832	/nfs/dbraw/zinc/41/18/32/573411832.db2.gz	VUCJEOJYZXQUAY-RNFRBKRXSA-N	0	0	156.181	0.425	10	30		ACEERN
C[C@H](C#N)c1cc(=O)o[nH]1	107217478	573411846	/nfs/dbraw/zinc/41/18/46/573411846.db2.gz	VBVRKJNVZVEBJA-SCSAIBSYSA-N	0	0	138.126	0.595	10	30		ACEERN
N#Cc1cc([C@H](O)C2CC2)[nH]n1	259442274	573411881	/nfs/dbraw/zinc/41/18/81/573411881.db2.gz	KDJVMSFDCDZNET-MRVPVSSYSA-N	0	0	163.180	0.725	10	30		ACEERN
O=C1ON=C2CCC[C@H]12	107217166	573411930	/nfs/dbraw/zinc/41/19/30/573411930.db2.gz	HJPDCAILLJLJOY-BYPYZUCNSA-N	0	0	125.127	0.699	10	30		ACEERN
C=C[C@H]1CC[C@H](C(=O)[O-])[NH2+]1	211747314	573411933	/nfs/dbraw/zinc/41/19/33/573411933.db2.gz	LHZVEMUCVVXLGQ-NTSWFWBYSA-N	0	0	141.170	0.378	10	30		ACEERN
CC[C@H]1C(=O)[C@H](C#N)CN1C	107218782	573414397	/nfs/dbraw/zinc/41/43/97/573414397.db2.gz	WBDNCZSCEZTNJK-RQJHMYQMSA-N	0	0	152.197	0.419	10	30		ACEERN
CN1C[C@@H](C#N)[C@@H](O)C1(C)C	107219710	573414520	/nfs/dbraw/zinc/41/45/20/573414520.db2.gz	NGFCHSSSXUENQU-RNFRBKRXSA-N	0	0	154.213	0.211	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC[C@H](C=C)[C@H]1CCO	308578048	573413144	/nfs/dbraw/zinc/41/31/44/573413144.db2.gz	IKMYTMDOEHCDEA-ZRUFSTJUSA-N	0	0	198.262	0.733	10	30		ACEERN
Cc1nc(CN(C)C)nc(N)c1C#N	135630610	573413242	/nfs/dbraw/zinc/41/32/42/573413242.db2.gz	FGWXOANXFKSBBV-UHFFFAOYSA-N	0	0	191.238	0.301	10	30		ACEERN
C=CCSC[C@H](CO)OC	238382206	573413291	/nfs/dbraw/zinc/41/32/91/573413291.db2.gz	GDFUWUPSAXJJFV-ZETCQYMHSA-N	0	0	162.254	0.913	10	30		ACEERN
C=C(C[N@H+]1CCC[C@H]1CCO)C(=O)[O-]	308576900	573413298	/nfs/dbraw/zinc/41/32/98/573413298.db2.gz	HZRJNIKWFGFWQO-VIFPVBQESA-N	0	0	199.250	0.474	10	30		ACEERN
COc1c(O)cccc1/C=N/N	118621481	573413437	/nfs/dbraw/zinc/41/34/37/573413437.db2.gz	DQDZPAWAYNGFOX-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
N#CC[C@H](N)[C@H](O)c1ccc(O)cc1	259610975	573413464	/nfs/dbraw/zinc/41/34/64/573413464.db2.gz	GTKJKHUUIDAEKD-VHSXEESVSA-N	0	0	192.218	0.667	10	30		ACEERN
C=C[C@H](O)[C@@H]1OC[C@H](C=C)[C@@H]1CCO	308578047	573413471	/nfs/dbraw/zinc/41/34/71/573413471.db2.gz	IKMYTMDOEHCDEA-XWLWVQCSSA-N	0	0	198.262	0.733	10	30		ACEERN
C[C@@H]1OCC[C@@H]1[N@H+](C)CCC=O	133524706	573413473	/nfs/dbraw/zinc/41/34/73/573413473.db2.gz	AZKGIDREDXZZQG-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
C=C(C[N@H+]1CCC[C@@H]1CCO)C(=O)[O-]	308576899	573413593	/nfs/dbraw/zinc/41/35/93/573413593.db2.gz	HZRJNIKWFGFWQO-SECBINFHSA-N	0	0	199.250	0.474	10	30		ACEERN
COC(=O)C1=CNC(C)(C)CC1=O	238382243	573413890	/nfs/dbraw/zinc/41/38/90/573413890.db2.gz	WHXFPVFWPLUMRN-UHFFFAOYSA-N	0	0	183.207	0.384	10	30		ACEERN
COC[C@H]1CC=CC1=O	238382685	573413952	/nfs/dbraw/zinc/41/39/52/573413952.db2.gz	YUWWZLKJCNQLNJ-ZCFIWIBFSA-N	0	0	126.155	0.778	10	30		ACEERN
COC(=O)c1cnc(C#N)cc1OC	260289429	573413985	/nfs/dbraw/zinc/41/39/85/573413985.db2.gz	CEZJJPNYSOHRBQ-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C[C@@H](CO)Nc1ncc(C#N)cc1N	235137342	573414008	/nfs/dbraw/zinc/41/40/08/573414008.db2.gz	IJXSYWIMCIHLOV-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@H](C#N)CNCc1nncn1C	50417738	573414024	/nfs/dbraw/zinc/41/40/24/573414024.db2.gz	FLWXSKXYRSOECC-SSDOTTSWSA-N	0	0	179.227	0.064	10	30		ACEERN
CC1=CC(=O)[C@H](C)[C@@H]1C(=O)OCCO	308576819	573414026	/nfs/dbraw/zinc/41/40/26/573414026.db2.gz	HVUCXDFEDDHPBX-IONNQARKSA-N	0	0	198.218	0.303	10	30		ACEERN
C[N@H+](CCC=O)C(C)(C)CO	133538369	573414600	/nfs/dbraw/zinc/41/46/00/573414600.db2.gz	ALQPMLZXRACVSO-UHFFFAOYSA-N	0	0	159.229	0.278	10	30		ACEERN
COC(=O)C1=CNC=C(C(C)=O)[C@H]1C	238382398	573414081	/nfs/dbraw/zinc/41/40/81/573414081.db2.gz	SRDJVEBKTLEBBJ-ZCFIWIBFSA-N	0	0	195.218	0.756	10	30		ACEERN
COCCCN[C@H]1CCO[C@@H]1C#N	308386887	573414183	/nfs/dbraw/zinc/41/41/83/573414183.db2.gz	XKVYYIJASQXCMM-DTWKUNHWSA-N	0	0	184.239	0.294	10	30		ACEERN
COC(=O)N1CC[C@H](C#N)C1	107219470	573414210	/nfs/dbraw/zinc/41/42/10/573414210.db2.gz	SILYFVASWJNVBZ-ZCFIWIBFSA-N	0	0	154.169	0.598	10	30		ACEERN
C#Cc1ccc(C(=O)OC)nc1OC	238380952	573414242	/nfs/dbraw/zinc/41/42/42/573414242.db2.gz	ZIWZQQHTYOPPSO-UHFFFAOYSA-N	0	0	191.186	0.858	10	30		ACEERN
COc1cccc(/C=N/N)c1O	118627064	573414265	/nfs/dbraw/zinc/41/42/65/573414265.db2.gz	KPPHXJSROYFNRC-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
C=C[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1	211747237	573414615	/nfs/dbraw/zinc/41/46/15/573414615.db2.gz	LHZVEMUCVVXLGQ-PHDIDXHHSA-N	0	0	141.170	0.378	10	30		ACEERN
CC[C@@]1(C)CC(=O)N(CC=O)N1C	257811171	573414387	/nfs/dbraw/zinc/41/43/87/573414387.db2.gz	AXVZQYKWAZXJIO-VIFPVBQESA-N	0	0	184.239	0.433	10	30		ACEERN
Cc1ccc[n+]([C@@H](C)C(=O)[O-])c1	118623423	573414404	/nfs/dbraw/zinc/41/44/04/573414404.db2.gz	ZESJYBPLELHHSU-QMMMGPOBSA-O	0	0	166.200	0.928	10	30		ACEERN
C#C[C@H](CC)OC(=O)CNC(C)=O	308387299	573414415	/nfs/dbraw/zinc/41/44/15/573414415.db2.gz	XREBEOKUQLMCHX-MRVPVSSYSA-N	0	0	183.207	0.078	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)c1nncn1C	50418455	573415078	/nfs/dbraw/zinc/41/50/78/573415078.db2.gz	IFILBGOUECIDCD-SFYZADRCSA-N	0	0	193.254	0.768	10	30		ACEERN
CCN=C1NC(=O)[C@@H](C2(C)CCC2)N1	686128471	573415099	/nfs/dbraw/zinc/41/50/99/573415099.db2.gz	BULSLMSJDSIKJC-ZETCQYMHSA-N	0	0	195.266	0.641	10	30		ACEERN
C[C@@H](CO)Nc1ccc(N)c(C#N)n1	235135804	573415118	/nfs/dbraw/zinc/41/51/18/573415118.db2.gz	PYSGIWJKCCXVPH-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
COc1cc(C)nc(C#CCO)n1	238383389	573415166	/nfs/dbraw/zinc/41/51/66/573415166.db2.gz	UDYOYVQFQZJOLE-UHFFFAOYSA-N	0	0	178.191	0.137	10	30		ACEERN
C=CCO[C@@H](C)CC#CCO	238384071	573415286	/nfs/dbraw/zinc/41/52/86/573415286.db2.gz	HKGJAJGWNRDMQE-VIFPVBQESA-N	0	0	154.209	0.963	10	30		ACEERN
CN1C[C@@H](C#N)[C@H](O)C1(C)C	107219714	573415290	/nfs/dbraw/zinc/41/52/90/573415290.db2.gz	NGFCHSSSXUENQU-RQJHMYQMSA-N	0	0	154.213	0.211	10	30		ACEERN
C#CCO[N-]C(=O)[C@@]1(CC)CCC[NH2+]1	308580648	573415317	/nfs/dbraw/zinc/41/53/17/573415317.db2.gz	OZSHCYHMICDQDP-SNVBAGLBSA-N	0	0	196.250	0.200	10	30		ACEERN
C=CC[C@@H](C=O)C(=O)OCC	33506335	573416119	/nfs/dbraw/zinc/41/61/19/573416119.db2.gz	YUPFMQXKQATEPA-ZETCQYMHSA-N	0	0	156.181	0.941	10	30		ACEERN
C#CC[NH2+][C@H](C)CC(=O)N(CC)CC	308579392	573415428	/nfs/dbraw/zinc/41/54/28/573415428.db2.gz	FXGGRJZDLIJDBT-SNVBAGLBSA-N	0	0	196.294	0.856	10	30		ACEERN
CC(C)N1C[C@@H](O)[C@H](C#N)C1	107219728	573415437	/nfs/dbraw/zinc/41/54/37/573415437.db2.gz	JONHGODYYBBVOU-HTQZYQBOSA-N	0	0	154.213	0.211	10	30		ACEERN
C#CC[C@H](C)[C@@H](O)CCO	238383821	573415507	/nfs/dbraw/zinc/41/55/07/573415507.db2.gz	VRFZXQIQWNBXQM-YUMQZZPRSA-N	0	0	142.198	0.389	10	30		ACEERN
C#CCONCc1cccnc1OC	308579488	573415510	/nfs/dbraw/zinc/41/55/10/573415510.db2.gz	OLCVZSKVWNJZHB-UHFFFAOYSA-N	0	0	192.218	0.745	10	30		ACEERN
CC(C)=NN(C)C[C@@H](C)O	238384696	573415692	/nfs/dbraw/zinc/41/56/92/573415692.db2.gz	ZVHBFVYAVONIIO-SSDOTTSWSA-N	0	0	144.218	0.695	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCC[C@H]1C[NH3+]	308579291	573415738	/nfs/dbraw/zinc/41/57/38/573415738.db2.gz	OHOMKYCFZMXPMG-DTWKUNHWSA-N	0	0	196.250	0.042	10	30		ACEERN
COCC[C@H](C)n1cnc(C#N)n1	135625269	573415832	/nfs/dbraw/zinc/41/58/32/573415832.db2.gz	BJPNSOLEFWRWEO-ZETCQYMHSA-N	0	0	180.211	0.747	10	30		ACEERN
C=CCC(=O)OCc1noc(C)n1	308386589	573415843	/nfs/dbraw/zinc/41/58/43/573415843.db2.gz	VCZHQQNKCPOCHI-UHFFFAOYSA-N	0	0	182.179	0.997	10	30		ACEERN
C#CCO[N-]C(=O)[C@]1(CC)CCC[NH2+]1	308580647	573415852	/nfs/dbraw/zinc/41/58/52/573415852.db2.gz	OZSHCYHMICDQDP-JTQLQIEISA-N	0	0	196.250	0.200	10	30		ACEERN
CC(C)N1C[C@@H](O)[C@@H](C#N)C1	107219724	573416023	/nfs/dbraw/zinc/41/60/23/573416023.db2.gz	JONHGODYYBBVOU-JGVFFNPUSA-N	0	0	154.213	0.211	10	30		ACEERN
C#C[C@@H](CC)OC(=O)CNC(C)=O	308387302	573416025	/nfs/dbraw/zinc/41/60/25/573416025.db2.gz	XREBEOKUQLMCHX-QMMMGPOBSA-N	0	0	183.207	0.078	10	30		ACEERN
C=C1C[C@H]2C(=O)NC(C)=C[C@@]12OC	238383715	573416027	/nfs/dbraw/zinc/41/60/27/573416027.db2.gz	MYWCFVHWRAVMMX-WCBMZHEXSA-N	0	0	179.219	0.981	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)c1nncn1C	50418453	573416046	/nfs/dbraw/zinc/41/60/46/573416046.db2.gz	IFILBGOUECIDCD-JGVFFNPUSA-N	0	0	193.254	0.768	10	30		ACEERN
C#CCONCc1c(C)nn(C)c1C	308580276	573416086	/nfs/dbraw/zinc/41/60/86/573416086.db2.gz	OTJKZRKNPXFLAF-UHFFFAOYSA-N	0	0	193.250	0.691	10	30		ACEERN
C#CCONCc1cnn(CCC)c1	308579867	573418272	/nfs/dbraw/zinc/41/82/72/573418272.db2.gz	OPLCJEBHSBKQPY-UHFFFAOYSA-N	0	0	193.250	0.948	10	30		ACEERN
N#Cc1ccccc1OC(CO)CO	259442807	573417278	/nfs/dbraw/zinc/41/72/78/573417278.db2.gz	LGYXLNNWPNDDDI-UHFFFAOYSA-N	0	0	193.202	0.290	10	30		ACEERN
COCC[C@@H](C)n1cnc(C#N)n1	135625293	573417229	/nfs/dbraw/zinc/41/72/29/573417229.db2.gz	BJPNSOLEFWRWEO-SSDOTTSWSA-N	0	0	180.211	0.747	10	30		ACEERN
COCCCN[C@H]1CCO[C@H]1C#N	308386889	573417252	/nfs/dbraw/zinc/41/72/52/573417252.db2.gz	XKVYYIJASQXCMM-IUCAKERBSA-N	0	0	184.239	0.294	10	30		ACEERN
CC[C@@H]1C(=O)[C@H](C#N)CN1C	107218779	573418590	/nfs/dbraw/zinc/41/85/90/573418590.db2.gz	WBDNCZSCEZTNJK-RNFRBKRXSA-N	0	0	152.197	0.419	10	30		ACEERN
C#CC[C@H](C)[C@H](O)CCO	238383851	573418218	/nfs/dbraw/zinc/41/82/18/573418218.db2.gz	VRFZXQIQWNBXQM-JGVFFNPUSA-N	0	0	142.198	0.389	10	30		ACEERN
C[C@H]1OCC[C@H]1NC(=O)CCS	235593607	573418357	/nfs/dbraw/zinc/41/83/57/573418357.db2.gz	PRBMBGOBJDMSNL-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
CC[C@@H](C#N)NCc1nncn1C	50417458	573418361	/nfs/dbraw/zinc/41/83/61/573418361.db2.gz	SCALOHGNEHWSLK-ZETCQYMHSA-N	0	0	179.227	0.207	10	30		ACEERN
C=C[C@@H]1O[C@@H]1CCC=O	211750947	573418487	/nfs/dbraw/zinc/41/84/87/573418487.db2.gz	QPJQCVDESVZRRR-NKWVEPMBSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCC(=O)N(C)C(C)(C)CO	133632841	573420246	/nfs/dbraw/zinc/42/02/46/573420246.db2.gz	LQGRNONREHYUND-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
COCC[C@H](COC)N[C@@H](C)C#N	308380961	573420063	/nfs/dbraw/zinc/42/00/63/573420063.db2.gz	QFFPPMNGAZFNOQ-DTWKUNHWSA-N	0	0	186.255	0.540	10	30		ACEERN
C[C@H](NC[C@@H](C)C#N)c1nncn1C	50418835	573420079	/nfs/dbraw/zinc/42/00/79/573420079.db2.gz	HRKTZTWOMSQNLG-YUMQZZPRSA-N	0	0	193.254	0.625	10	30		ACEERN
CN1C[C@H](C#N)[C@H](O)C1(C)C	107219720	573420084	/nfs/dbraw/zinc/42/00/84/573420084.db2.gz	NGFCHSSSXUENQU-BQBZGAKWSA-N	0	0	154.213	0.211	10	30		ACEERN
C[C@@H](C#N)c1cc(=O)[nH]n1C	107218643	573420112	/nfs/dbraw/zinc/42/01/12/573420112.db2.gz	RVAGFIWHRMKVRK-YFKPBYRVSA-N	0	0	151.169	0.340	10	30		ACEERN
CC[C@@H]1C(=O)[C@@H](C#N)CN1C	107218783	573420166	/nfs/dbraw/zinc/42/01/66/573420166.db2.gz	WBDNCZSCEZTNJK-NKWVEPMBSA-N	0	0	152.197	0.419	10	30		ACEERN
C[C@@H]1C(C#N)C(=O)CN1C1CC1	107221355	573421158	/nfs/dbraw/zinc/42/11/58/573421158.db2.gz	PQEUZXDWFREZKJ-HTRCEHHLSA-N	0	0	164.208	0.562	10	30		ACEERN
N#CCSCc1ncno1	236218779	573421174	/nfs/dbraw/zinc/42/11/74/573421174.db2.gz	GPUQWUBYJLUGBN-UHFFFAOYSA-N	0	0	155.182	0.826	10	30		ACEERN
CC[C@H](C#N)NCc1nncn1C	50417460	573421226	/nfs/dbraw/zinc/42/12/26/573421226.db2.gz	SCALOHGNEHWSLK-SSDOTTSWSA-N	0	0	179.227	0.207	10	30		ACEERN
C=CCOC(=O)C[C@@H](C)O	34278309	573421297	/nfs/dbraw/zinc/42/12/97/573421297.db2.gz	FOCSDZKINLISTL-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
O=S1(=O)C=NC=C1CS	258019635	573421308	/nfs/dbraw/zinc/42/13/08/573421308.db2.gz	DDAZMBIQRSBOAT-UHFFFAOYSA-N	0	0	163.223	0.214	10	30		ACEERN
C[C@@H](O)CN/C(=N/O)c1ccccc1	238391161	573422701	/nfs/dbraw/zinc/42/27/01/573422701.db2.gz	YXIFBKKFPIGNQL-MRVPVSSYSA-N	0	0	194.234	0.793	10	30		ACEERN
CC(C)N1CCC(=O)[C@H](C#N)C1	107221901	573422808	/nfs/dbraw/zinc/42/28/08/573422808.db2.gz	AVNVRPYPAVNEQZ-MRVPVSSYSA-N	0	0	166.224	0.809	10	30		ACEERN
COCC[C@H](COC)N[C@H](C)C#N	308380968	573422827	/nfs/dbraw/zinc/42/28/27/573422827.db2.gz	QFFPPMNGAZFNOQ-RKDXNWHRSA-N	0	0	186.255	0.540	10	30		ACEERN
COC(=O)[C@@]1(C)CC(C(C)=O)=CN1	238391231	573422260	/nfs/dbraw/zinc/42/22/60/573422260.db2.gz	FXHNPAOURWGRHU-SECBINFHSA-N	0	0	183.207	0.384	10	30		ACEERN
Cn1ccc(CCC#N)n1	124331698	573422335	/nfs/dbraw/zinc/42/23/35/573422335.db2.gz	IBUUOSYZNDUNSJ-UHFFFAOYSA-N	0	0	135.170	0.876	10	30		ACEERN
C[C@@H]1[C@@H](O)[C@H](C#N)CN1C1CC1	107221927	573422368	/nfs/dbraw/zinc/42/23/68/573422368.db2.gz	CLIHGAHRBRDJBA-ZXFLCMHBSA-N	0	0	166.224	0.354	10	30		ACEERN
C=CC[C@H](O)C[C@@H]1CO1	34183382	573422405	/nfs/dbraw/zinc/42/24/05/573422405.db2.gz	ACKFCHIYYDDECX-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
CC(C)N1CCC(C#N)C(=O)C1	107221895	573422413	/nfs/dbraw/zinc/42/24/13/573422413.db2.gz	ZPVJZEGAFPDELN-MRVPVSSYSA-N	0	0	166.224	0.809	10	30		ACEERN
C=C[C@]1(C)CC1(CO)CO	34179313	573422451	/nfs/dbraw/zinc/42/24/51/573422451.db2.gz	NKNCAWCALCICPZ-SSDOTTSWSA-N	0	0	142.198	0.553	10	30		ACEERN
N#CCC1(CN2CCOCC2=O)CC1	86433283	573422473	/nfs/dbraw/zinc/42/24/73/573422473.db2.gz	QRFDDLIYJXHTHU-UHFFFAOYSA-N	0	0	194.234	0.539	10	30		ACEERN
CC(C)[C@@H]1C(=O)[C@@H](C#N)CN1C	107221848	573422596	/nfs/dbraw/zinc/42/25/96/573422596.db2.gz	GQUJCLCJEXRBEW-JGVFFNPUSA-N	0	0	166.224	0.665	10	30		ACEERN
C#CCC[C@H](NN)c1snnc1C	133650832	573422624	/nfs/dbraw/zinc/42/26/24/573422624.db2.gz	NAKQDNBHUPHONB-ZETCQYMHSA-N	0	0	196.279	0.764	10	30		ACEERN
C#CCC[C@H](NN)[C@H]1CCCCO1	133685188	573422675	/nfs/dbraw/zinc/42/26/75/573422675.db2.gz	DENNRBVLWCPVBC-VHSXEESVSA-N	0	0	182.267	0.801	10	30		ACEERN
CC[C@H]1C(=O)[C@@H](C#N)CCN1C	107221867	573422867	/nfs/dbraw/zinc/42/28/67/573422867.db2.gz	AVVOXUOUPCWUMR-SFYZADRCSA-N	0	0	166.224	0.809	10	30		ACEERN
COCC[C@@H](COC)N[C@@H](C)C#N	308380964	573422917	/nfs/dbraw/zinc/42/29/17/573422917.db2.gz	QFFPPMNGAZFNOQ-IUCAKERBSA-N	0	0	186.255	0.540	10	30		ACEERN
C#CCC[C@H](CCSC)NN	133706193	573423105	/nfs/dbraw/zinc/42/31/05/573423105.db2.gz	PGLDWZUISKAGBG-MRVPVSSYSA-N	0	0	172.297	0.985	10	30		ACEERN
N#Cc1ccn2cc(N)nc2c1	260295325	573423026	/nfs/dbraw/zinc/42/30/26/573423026.db2.gz	CNSMAHOSQYNLNV-UHFFFAOYSA-N	0	0	158.164	0.788	10	30	in-vitro	ACEERN
Cc1c[nH]nc1-c1ncc(C#N)n1C	259446107	573423044	/nfs/dbraw/zinc/42/30/44/573423044.db2.gz	VWBRYGAPDUCZOJ-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C#CCC[C@@H](NN)c1cnsn1	133678252	573423057	/nfs/dbraw/zinc/42/30/57/573423057.db2.gz	PFRLSKIIMDEYPE-ZCFIWIBFSA-N	0	0	182.252	0.456	10	30		ACEERN
C=CCn1cnc(COC)cc1=O	308389349	573426183	/nfs/dbraw/zinc/42/61/83/573426183.db2.gz	YWNSGVDGVLVICX-UHFFFAOYSA-N	0	0	180.207	0.576	10	30		ACEERN
CCCn1c(N(C)C)nc(N)c1C#N	259447818	573426168	/nfs/dbraw/zinc/42/61/68/573426168.db2.gz	WDQAWPPPKDRNME-UHFFFAOYSA-N	0	0	193.254	0.813	10	30		ACEERN
CN(Cc1ccc[nH]1)C(=O)C#N	258649616	573426179	/nfs/dbraw/zinc/42/61/79/573426179.db2.gz	GYWZZCYHANCRJT-UHFFFAOYSA-N	0	0	163.180	0.497	10	30		ACEERN
CC[C@@H]1C(=O)[C@@H](C#N)CCN1C	107221864	573425372	/nfs/dbraw/zinc/42/53/72/573425372.db2.gz	AVVOXUOUPCWUMR-HTQZYQBOSA-N	0	0	166.224	0.809	10	30		ACEERN
N#CC1CN(C2CC2)CCC1=O	107221386	573425470	/nfs/dbraw/zinc/42/54/70/573425470.db2.gz	CWALHYPYDWKIJZ-ZETCQYMHSA-N	0	0	164.208	0.563	10	30		ACEERN
CC(C)[C@@H]1C(=O)[C@H](C#N)CN1C	107221840	573425386	/nfs/dbraw/zinc/42/53/86/573425386.db2.gz	GQUJCLCJEXRBEW-HTQZYQBOSA-N	0	0	166.224	0.665	10	30		ACEERN
N#C[C@@H](C=O)c1cccnc1	83137641	573425411	/nfs/dbraw/zinc/42/54/11/573425411.db2.gz	NVGGCUFODOYGJS-QMMMGPOBSA-N	0	0	146.149	0.888	10	30		ACEERN
CCCn1ccnc1/C(N)=N/O	83137918	573425433	/nfs/dbraw/zinc/42/54/33/573425433.db2.gz	GWDAKKIHSOYACL-UHFFFAOYSA-N	0	0	168.200	0.388	10	30		ACEERN
CC[C@@H]1C(=O)[C@H](C#N)CCN1C	107221855	573425602	/nfs/dbraw/zinc/42/56/02/573425602.db2.gz	AVVOXUOUPCWUMR-JGVFFNPUSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H]1C(=O)[C@@H](C#N)CN1C1CC1	107221368	573425607	/nfs/dbraw/zinc/42/56/07/573425607.db2.gz	NCCCLYJWZDGOEN-RQJHMYQMSA-N	0	0	164.208	0.562	10	30		ACEERN
C=C[C@@H](C)CN(C)C(=O)C(=O)NC	308389334	573425690	/nfs/dbraw/zinc/42/56/90/573425690.db2.gz	YVNUTROOSOSPCP-SSDOTTSWSA-N	0	0	184.239	0.013	10	30		ACEERN
C[C@@H]1C(=O)[C@H](C#N)CN1C1CC1	107221361	573425765	/nfs/dbraw/zinc/42/57/65/573425765.db2.gz	NCCCLYJWZDGOEN-RNFRBKRXSA-N	0	0	164.208	0.562	10	30		ACEERN
CS[C@]1(C=O)C(=O)O[C@@H]2C=CC[C@@H]21	238391715	573426147	/nfs/dbraw/zinc/42/61/47/573426147.db2.gz	QLRZXTLKFSXORB-OOZYFLPDSA-N	0	0	198.243	0.789	10	30		ACEERN
C#CCC[C@@H](NN)[C@H]1CCSC1	133764492	573425811	/nfs/dbraw/zinc/42/58/11/573425811.db2.gz	SLDCTHVJOOLKMB-DTWKUNHWSA-N	0	0	184.308	0.985	10	30		ACEERN
CS[C@]1(C=O)C(=O)O[C@H]2C=CC[C@@H]21	238391702	573425924	/nfs/dbraw/zinc/42/59/24/573425924.db2.gz	QLRZXTLKFSXORB-ZKWXMUAHSA-N	0	0	198.243	0.789	10	30		ACEERN
C#CCC[C@H](C[C@@H](C)COC)NN	133750190	573427876	/nfs/dbraw/zinc/42/78/76/573427876.db2.gz	LPNZXTJRPLLPFQ-NXEZZACHSA-N	0	0	184.283	0.904	10	30		ACEERN
C[C@@H]1C(=O)Nc2cnc(C#N)n21	238392828	573427877	/nfs/dbraw/zinc/42/78/77/573427877.db2.gz	VNVRUHNWIDAFBY-SCSAIBSYSA-N	0	0	162.152	0.268	10	30		ACEERN
COc1cc(CC#N)n(C)n1	238392728	573427927	/nfs/dbraw/zinc/42/79/27/573427927.db2.gz	WYOWBUDYXXYESK-UHFFFAOYSA-N	0	0	151.169	0.495	10	30		ACEERN
O=C1C=CCC[C@H](O)C1	144179181	573428042	/nfs/dbraw/zinc/42/80/42/573428042.db2.gz	QECILOUQESSTCF-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
CCN(C=O)C[C@@H](C)C#N	83145232	573428140	/nfs/dbraw/zinc/42/81/40/573428140.db2.gz	SYNSRXWMCXOTAK-ZETCQYMHSA-N	0	0	140.186	0.624	10	30		ACEERN
C=CC(=O)C(OC)OC	86443535	573428196	/nfs/dbraw/zinc/42/81/96/573428196.db2.gz	WFFFLBNVRHCOGY-UHFFFAOYSA-N	0	0	130.143	0.360	10	30		ACEERN
CC(C)N1CC[C@H](O)[C@H](C#N)C1	107223522	573428243	/nfs/dbraw/zinc/42/82/43/573428243.db2.gz	JZEAAPSJTWYDFE-BDAKNGLRSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@@H](C#N)CN1CCOCC1=O	86433288	573428249	/nfs/dbraw/zinc/42/82/49/573428249.db2.gz	KMYMTQVZQIDCNA-ZETCQYMHSA-N	0	0	168.196	0.005	10	30		ACEERN
COc1cc(CC#N)cnc1N	238392692	573428330	/nfs/dbraw/zinc/42/83/30/573428330.db2.gz	BVGQHSZYKIZFBH-UHFFFAOYSA-N	0	0	163.180	0.738	10	30		ACEERN
CS(=O)(=O)OC1CC(C#N)C1	144168281	573428420	/nfs/dbraw/zinc/42/84/20/573428420.db2.gz	DZOGRBQOXFVBEU-UHFFFAOYSA-N	0	0	175.209	0.265	10	30		ACEERN
C[C@@H](C#N)CN(C)C=O	83145580	573428478	/nfs/dbraw/zinc/42/84/78/573428478.db2.gz	BBQIMPSZCSCJCT-LURJTMIESA-N	0	0	126.159	0.234	10	30		ACEERN
CCN1CC[C@@H]1C=O	144135392	573428516	/nfs/dbraw/zinc/42/85/16/573428516.db2.gz	ZLPDKYOSULNIKV-ZCFIWIBFSA-N	0	0	113.160	0.280	10	30		ACEERN
COC(=O)N1CC[C@H](C#N)[C@H]1C	107223177	573428523	/nfs/dbraw/zinc/42/85/23/573428523.db2.gz	PYAGLDGFDYWKAO-RNFRBKRXSA-N	0	0	168.196	0.987	10	30		ACEERN
CC(=O)/C=C1\C(=O)N[C@@H]1C	209528704	573428567	/nfs/dbraw/zinc/42/85/67/573428567.db2.gz	IHAGNWGHKIRWKA-NSHLVMESSA-N	0	0	139.154	0.020	10	30		ACEERN
Cc1ncc([C@@H](C)O)c(/C=N/O)c1O	238392603	573428618	/nfs/dbraw/zinc/42/86/18/573428618.db2.gz	JMTGRLJVWKPESD-YDACCABYSA-N	0	0	196.206	0.957	10	30		ACEERN
CO[C@@H]1C=C(Cl)C(=O)[C@@H]1O	238393144	573428627	/nfs/dbraw/zinc/42/86/27/573428627.db2.gz	XAIDFYFXKRRQQF-INEUFUBQSA-N	0	0	162.572	0.068	10	30		ACEERN
C=C[C@H](O)CC#C[C@@H](C)OC	238392139	573428679	/nfs/dbraw/zinc/42/86/79/573428679.db2.gz	OWVFNMGKZHNEAZ-BDAKNGLRSA-N	0	0	154.209	0.962	10	30		ACEERN
C=C1C[C@@]12C[C@@H]2CO	34448042	573428728	/nfs/dbraw/zinc/42/87/28/573428728.db2.gz	CNTUITHGMNLOOZ-RNFRBKRXSA-N	0	0	110.156	0.945	10	30		ACEERN
CC[C@@H](C#N)NC[C@H]1[C@@H]2COC[C@H]12	308389305	573428729	/nfs/dbraw/zinc/42/87/29/573428729.db2.gz	YTVRXPPAUWRLFC-AATLWQCWSA-N	0	0	180.251	0.771	10	30		ACEERN
CC(=O)/C=C1\C(=O)N[C@H]1C	209528736	573428753	/nfs/dbraw/zinc/42/87/53/573428753.db2.gz	IHAGNWGHKIRWKA-LPHWOVDOSA-N	0	0	139.154	0.020	10	30		ACEERN
C#CCC[C@@H](NN)[C@@H]1CCSC1	133764109	573428806	/nfs/dbraw/zinc/42/88/06/573428806.db2.gz	SLDCTHVJOOLKMB-RKDXNWHRSA-N	0	0	184.308	0.985	10	30		ACEERN
O=C[C@@H]1C[C@@H](O)c2ccccc2[C@@H]1O	144170645	573428842	/nfs/dbraw/zinc/42/88/42/573428842.db2.gz	DSGLWEFWUBHTNV-WHGOUJPWSA-N	0	0	192.214	0.972	10	30		ACEERN
COC(=O)N1C[C@@H](C#N)C[C@@H]1C	107223188	573429006	/nfs/dbraw/zinc/42/90/06/573429006.db2.gz	YSOKOLMQGFUOJH-NKWVEPMBSA-N	0	0	168.196	0.987	10	30		ACEERN
N#CCCCNC=O	83145654	573429077	/nfs/dbraw/zinc/42/90/77/573429077.db2.gz	OTNWQADCUFHGOP-UHFFFAOYSA-N	0	0	112.132	0.036	10	30		ACEERN
C[C@H](C#N)CN(C)C=O	83145579	573429129	/nfs/dbraw/zinc/42/91/29/573429129.db2.gz	BBQIMPSZCSCJCT-ZCFIWIBFSA-N	0	0	126.159	0.234	10	30		ACEERN
CC(C)N1CC[C@@H](O)[C@H](C#N)C1	107223527	573429211	/nfs/dbraw/zinc/42/92/11/573429211.db2.gz	JZEAAPSJTWYDFE-RKDXNWHRSA-N	0	0	168.240	0.601	10	30		ACEERN
CC(C)CCN1C(=O)COC[C@H]1C#N	259446937	573429246	/nfs/dbraw/zinc/42/92/46/573429246.db2.gz	VUGHPDLIDLLCEU-SECBINFHSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@]1(CO)CC(=O)C=C(C)C1	238392788	573429313	/nfs/dbraw/zinc/42/93/13/573429313.db2.gz	QDLVYYLFUNTYSX-SNVBAGLBSA-N	0	0	184.235	0.921	10	30		ACEERN
C#CCC[C@H](CCOCC)NN	133743099	573429369	/nfs/dbraw/zinc/42/93/69/573429369.db2.gz	DSVGMBFUQKLXEZ-SECBINFHSA-N	0	0	170.256	0.658	10	30		ACEERN
CCCN(CC#N)CC[C@@H](C)O	133779620	573429423	/nfs/dbraw/zinc/42/94/23/573429423.db2.gz	FZNNJPHNIVVRFA-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
C[C@H]1C(=O)Nc2c(coc2C#N)N1C	259447820	573429445	/nfs/dbraw/zinc/42/94/45/573429445.db2.gz	WDWMBLBYDZPHRN-YFKPBYRVSA-N	0	0	191.190	0.928	10	30		ACEERN
CO[C@@H]1C=C(Cl)C(=O)[C@H]1O	238393158	573429513	/nfs/dbraw/zinc/42/95/13/573429513.db2.gz	XAIDFYFXKRRQQF-XINAWCOVSA-N	0	0	162.572	0.068	10	30		ACEERN
C#CCC[C@@H](C[C@H](C)COC)NN	133750407	573431453	/nfs/dbraw/zinc/43/14/53/573431453.db2.gz	LPNZXTJRPLLPFQ-UWVGGRQHSA-N	0	0	184.283	0.904	10	30		ACEERN
N#CCCCCNC=O	83146286	573431455	/nfs/dbraw/zinc/43/14/55/573431455.db2.gz	ZIMLEXUCYKAKOJ-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
CC[C@@](C)(C#N)NC=O	83146339	573431459	/nfs/dbraw/zinc/43/14/59/573431459.db2.gz	JQQMRERXDQUZTL-LURJTMIESA-N	0	0	126.159	0.425	10	30		ACEERN
CC[C@@H](C#N)N1CCN(C=O)CC1	83146348	573433687	/nfs/dbraw/zinc/43/36/87/573433687.db2.gz	FCWOLMMNHWQSKI-VIFPVBQESA-N	0	0	181.239	0.063	10	30		ACEERN
O=C[C@H](F)[C@H]1CCCS(=O)(=O)C1	257811876	573431560	/nfs/dbraw/zinc/43/15/60/573431560.db2.gz	BLTMSJLNUKSIPO-BQBZGAKWSA-N	0	0	194.227	0.348	10	30		ACEERN
C[C@@H](CC#N)N(C)C=O	83146118	573431643	/nfs/dbraw/zinc/43/16/43/573431643.db2.gz	GSESNLWWMQJHMX-LURJTMIESA-N	0	0	126.159	0.377	10	30		ACEERN
CCCN(C=O)CC#N	83146346	573431722	/nfs/dbraw/zinc/43/17/22/573431722.db2.gz	YIGMMPMUWWIXGJ-UHFFFAOYSA-N	0	0	126.159	0.378	10	30		ACEERN
C=CCNC(=O)Cc1cc[nH]c1	74962876	573433710	/nfs/dbraw/zinc/43/37/10/573433710.db2.gz	KUBMNVASGDHUTF-UHFFFAOYSA-N	0	0	164.208	0.859	10	30		ACEERN
C[C@H](CC#N)N(C)C=O	83146120	573431782	/nfs/dbraw/zinc/43/17/82/573431782.db2.gz	GSESNLWWMQJHMX-ZCFIWIBFSA-N	0	0	126.159	0.377	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NC=O	83146090	573431801	/nfs/dbraw/zinc/43/18/01/573431801.db2.gz	XVORNWYWDICDNL-RNFRBKRXSA-N	0	0	138.170	0.425	10	30		ACEERN
C=C(C)C(=O)C(OC)OC	86451585	573431813	/nfs/dbraw/zinc/43/18/13/573431813.db2.gz	SHNSNFOMRXQWEJ-UHFFFAOYSA-N	0	0	144.170	0.751	10	30		ACEERN
N#C[C@H](NC=O)C1CC1	83146361	573432072	/nfs/dbraw/zinc/43/20/72/573432072.db2.gz	MQFOAKPPPDSRGW-LURJTMIESA-N	0	0	124.143	0.035	10	30		ACEERN
N#C[C@H]1CCCN1C=O	83146354	573432078	/nfs/dbraw/zinc/43/20/78/573432078.db2.gz	YFPFFFSSHGNYHH-ZCFIWIBFSA-N	0	0	124.143	0.131	10	30		ACEERN
C[C@H](C=O)CC(C)(C)O	238393644	573432084	/nfs/dbraw/zinc/43/20/84/573432084.db2.gz	XLGDLLHCCNNLPE-LURJTMIESA-N	0	0	130.187	0.982	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NC=O	83146093	573432286	/nfs/dbraw/zinc/43/22/86/573432286.db2.gz	XVORNWYWDICDNL-BQBZGAKWSA-N	0	0	138.170	0.425	10	30		ACEERN
NC(=NO)c1cc(F)c2nc[nH]c2c1	118850756	573432313	/nfs/dbraw/zinc/43/23/13/573432313.db2.gz	LNWBYPYIRYLCGL-UHFFFAOYSA-N	0	0	194.169	0.797	10	30		ACEERN
C[C@@H]1CNC(=O)N[C@]1(C)C#N	238394197	573432378	/nfs/dbraw/zinc/43/23/78/573432378.db2.gz	AGJJLRNDWAUWKO-IYSWYEEDSA-N	0	0	153.185	0.218	10	30		ACEERN
C=C[C@]1(C(=O)OC)C[C@H]1C#N	238394468	573432461	/nfs/dbraw/zinc/43/24/61/573432461.db2.gz	MVQJMXNWSCCCGT-XPUUQOCRSA-N	0	0	151.165	0.875	10	30		ACEERN
COC(=O)N1CC[C@@H](C#N)[C@@H]1C	107223175	573432471	/nfs/dbraw/zinc/43/24/71/573432471.db2.gz	PYAGLDGFDYWKAO-BQBZGAKWSA-N	0	0	168.196	0.987	10	30		ACEERN
CO[C@H]1C=C(C)C2(OCCO2)[C@@H]1C=O	238393643	573432521	/nfs/dbraw/zinc/43/25/21/573432521.db2.gz	CRNHYNHSCYSVPV-BDAKNGLRSA-N	0	0	198.218	0.520	10	30		ACEERN
C=C[C@@H](O)C#CCC	34412083	573432571	/nfs/dbraw/zinc/43/25/71/573432571.db2.gz	WDMKYTIJFHTVDF-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
C[C@@H]1C[C@@H](O)C=CC(=O)C=CC(=O)O1	308581012	573432574	/nfs/dbraw/zinc/43/25/74/573432574.db2.gz	JWBPDRMVPZPOHO-APPZFPTMSA-N	0	0	196.202	0.364	10	30		ACEERN
COC(=O)N1C[C@H](C#N)C[C@@H]1C	107223192	573432584	/nfs/dbraw/zinc/43/25/84/573432584.db2.gz	YSOKOLMQGFUOJH-BQBZGAKWSA-N	0	0	168.196	0.987	10	30		ACEERN
N#C[C@@H]1CCCCN1C=O	83146356	573432628	/nfs/dbraw/zinc/43/26/28/573432628.db2.gz	UQDGCYHIWZXUIB-ZETCQYMHSA-N	0	0	138.170	0.521	10	30		ACEERN
N#C[C@@H]1CCCN(C=O)C1	83146359	573432672	/nfs/dbraw/zinc/43/26/72/573432672.db2.gz	GKCPOBHHGJZNQY-ZETCQYMHSA-N	0	0	138.170	0.378	10	30		ACEERN
C=C(C)[C@H](O)C(C)=O	144290317	573432791	/nfs/dbraw/zinc/43/27/91/573432791.db2.gz	DFAUZBMKQDUSPZ-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@H]1C(C)(C)O	144282758	573432807	/nfs/dbraw/zinc/43/28/07/573432807.db2.gz	UHXLXNWEQZMPKE-RQJHMYQMSA-N	0	0	169.224	0.448	10	30		ACEERN
N#C[C@H]1CCCN(C=O)C1	83146358	573432921	/nfs/dbraw/zinc/43/29/21/573432921.db2.gz	GKCPOBHHGJZNQY-SSDOTTSWSA-N	0	0	138.170	0.378	10	30		ACEERN
C=C=CC(=O)C[C@@H](O)CC	34448246	573432952	/nfs/dbraw/zinc/43/29/52/573432952.db2.gz	OFHQKLFPBWOWJP-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NC=O	83146092	573432961	/nfs/dbraw/zinc/43/29/61/573432961.db2.gz	XVORNWYWDICDNL-RQJHMYQMSA-N	0	0	138.170	0.425	10	30		ACEERN
CO[C@H]1C=C(C)C2(OCCO2)[C@H]1C=O	238393660	573432966	/nfs/dbraw/zinc/43/29/66/573432966.db2.gz	CRNHYNHSCYSVPV-IUCAKERBSA-N	0	0	198.218	0.520	10	30		ACEERN
CC(C)C1(C=O)COC1	144285469	573432993	/nfs/dbraw/zinc/43/29/93/573432993.db2.gz	RNNQHHLFWJDPPC-UHFFFAOYSA-N	0	0	128.171	0.858	10	30		ACEERN
N#C[C@@H](NC=O)C1CC1	83146360	573433057	/nfs/dbraw/zinc/43/30/57/573433057.db2.gz	MQFOAKPPPDSRGW-ZCFIWIBFSA-N	0	0	124.143	0.035	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@@H]1C(C)(C)O	144282959	573433341	/nfs/dbraw/zinc/43/33/41/573433341.db2.gz	UHXLXNWEQZMPKE-NKWVEPMBSA-N	0	0	169.224	0.448	10	30		ACEERN
C#Cc1cccc(CC(=O)OC)n1	238394254	573433346	/nfs/dbraw/zinc/43/33/46/573433346.db2.gz	MZRMLYQLRGJTOH-UHFFFAOYSA-N	0	0	175.187	0.778	10	30		ACEERN
Cc1cccn2nc(C#N)nc12	259449208	573433387	/nfs/dbraw/zinc/43/33/87/573433387.db2.gz	KKBVPSNKBYBGGT-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
N#CCCN(C=O)C1CC1	83146024	573433406	/nfs/dbraw/zinc/43/34/06/573433406.db2.gz	PCXOZSXLRWMQNE-UHFFFAOYSA-N	0	0	138.170	0.521	10	30		ACEERN
C[C@@H]1CNC(=O)N[C@@]1(C)C#N	238394142	573433483	/nfs/dbraw/zinc/43/34/83/573433483.db2.gz	AGJJLRNDWAUWKO-VDTYLAMSSA-N	0	0	153.185	0.218	10	30		ACEERN
COC(=O)N1CC[C@H](C#N)[C@@H]1C	107223181	573433484	/nfs/dbraw/zinc/43/34/84/573433484.db2.gz	PYAGLDGFDYWKAO-NKWVEPMBSA-N	0	0	168.196	0.987	10	30		ACEERN
COC(=O)N1C[C@H](C#N)C[C@H]1C	107223190	573433511	/nfs/dbraw/zinc/43/35/11/573433511.db2.gz	YSOKOLMQGFUOJH-RQJHMYQMSA-N	0	0	168.196	0.987	10	30		ACEERN
C=CC[C@H](CO)C[C@@H](C)O	238394843	573433616	/nfs/dbraw/zinc/43/36/16/573433616.db2.gz	DGAFOWMNEFJDDB-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
N#C[C@@H]1CCCN1C=O	83146355	573433815	/nfs/dbraw/zinc/43/38/15/573433815.db2.gz	YFPFFFSSHGNYHH-LURJTMIESA-N	0	0	124.143	0.131	10	30		ACEERN
COC(=O)[C@@]1(C)NC=C(C(C)=O)[C@@H]1C	238393930	573433875	/nfs/dbraw/zinc/43/38/75/573433875.db2.gz	ILQMBOKRDGSBCR-WKEGUHRASA-N	0	0	197.234	0.630	10	30		ACEERN
C=NN(C)[C@@H](C)CC(C)=O	238394855	573433902	/nfs/dbraw/zinc/43/39/02/573433902.db2.gz	WHKFEGGJIZSFTO-LURJTMIESA-N	0	0	142.202	0.901	10	30		ACEERN
N#CCN(C[C@@H](O)CO)C1CCCC1	133725318	573433935	/nfs/dbraw/zinc/43/39/35/573433935.db2.gz	WORJGTFWCJZNGZ-SNVBAGLBSA-N	0	0	198.266	0.108	10	30		ACEERN
CO[C@@H]1CC(=O)C(CC=O)=C1C	238394334	573433945	/nfs/dbraw/zinc/43/39/45/573433945.db2.gz	NULQVIPVMLNCCT-SECBINFHSA-N	0	0	168.192	0.880	10	30		ACEERN
N#C[C@H]1CCCCN1C=O	83146357	573433953	/nfs/dbraw/zinc/43/39/53/573433953.db2.gz	UQDGCYHIWZXUIB-SSDOTTSWSA-N	0	0	138.170	0.521	10	30		ACEERN
CC[C@H](C#N)N1CCN(C=O)CC1	83146349	573434000	/nfs/dbraw/zinc/43/40/00/573434000.db2.gz	FCWOLMMNHWQSKI-SECBINFHSA-N	0	0	181.239	0.063	10	30		ACEERN
C#CCC[C@@H](NN)c1cc(C)nn1C	133724355	573434004	/nfs/dbraw/zinc/43/40/04/573434004.db2.gz	ZHINSVIQXAPJNG-SECBINFHSA-N	0	0	192.266	0.646	10	30		ACEERN
CCSCCN1CCNC[C@@H]1C#N	130037248	573434039	/nfs/dbraw/zinc/43/40/39/573434039.db2.gz	IYWMITGDTRFJHO-VIFPVBQESA-N	0	0	199.323	0.537	10	30		ACEERN
CCCC1C(=O)C=C[C@H](C=O)C1(O)O	144205506	573434042	/nfs/dbraw/zinc/43/40/42/573434042.db2.gz	JLMQJRYCUFXQIL-SSDOTTSWSA-N	0	0	198.218	0.664	10	30		ACEERN
C=C[C@@H]1CC(=O)C[C@@H](OC)O1	238394584	573434967	/nfs/dbraw/zinc/43/49/67/573434967.db2.gz	RXKOUDBSWBDAPA-SFYZADRCSA-N	0	0	156.181	0.893	10	30		ACEERN
C=C[C@]1(C(=O)OC)C[C@@H]1C#N	238394449	573434972	/nfs/dbraw/zinc/43/49/72/573434972.db2.gz	MVQJMXNWSCCCGT-SVRRBLITSA-N	0	0	151.165	0.875	10	30		ACEERN
C=CCCC[C@H](O)CO	34478492	573436775	/nfs/dbraw/zinc/43/67/75/573436775.db2.gz	MMKZGAYMWPTUJT-ZETCQYMHSA-N	0	0	130.187	0.696	10	30		ACEERN
C=C[C@H]1CC(=O)C[C@@H](OC)O1	238394676	573435038	/nfs/dbraw/zinc/43/50/38/573435038.db2.gz	RXKOUDBSWBDAPA-YUMQZZPRSA-N	0	0	156.181	0.893	10	30		ACEERN
O=C[C@@H](F)[C@@H]1CCCS(=O)(=O)C1	257811878	573435054	/nfs/dbraw/zinc/43/50/54/573435054.db2.gz	BLTMSJLNUKSIPO-RNFRBKRXSA-N	0	0	194.227	0.348	10	30		ACEERN
CO[C@@H]1CC(=O)C(CCO)=C1C	238394351	573435070	/nfs/dbraw/zinc/43/50/70/573435070.db2.gz	UZPLKXWUFRLZGD-SECBINFHSA-N	0	0	170.208	0.673	10	30		ACEERN
CC[C@@H]([NH3+])C1(C#N)COC1	259448235	573435214	/nfs/dbraw/zinc/43/52/14/573435214.db2.gz	NYUAIZQXWBFHJW-ZCFIWIBFSA-N	0	0	140.186	0.264	10	30		ACEERN
C=NN(C)C[C@H](C)C(C)=O	238394697	573435263	/nfs/dbraw/zinc/43/52/63/573435263.db2.gz	LBDOTUKTWWLSHN-LURJTMIESA-N	0	0	142.202	0.759	10	30		ACEERN
COC1=C(C)[C@H](OC)CC1=O	238394370	573435307	/nfs/dbraw/zinc/43/53/07/573435307.db2.gz	AVUPWUYQQDXXOA-SSDOTTSWSA-N	0	0	156.181	0.895	10	30		ACEERN
Cc1oncc1-c1nonc1C#N	259611462	573435340	/nfs/dbraw/zinc/43/53/40/573435340.db2.gz	HIUZLIGZSCVNOO-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
C[C@H]1OCC[C@H](C=O)O1	144274111	573435375	/nfs/dbraw/zinc/43/53/75/573435375.db2.gz	FULCIJJTDPQSAJ-NTSWFWBYSA-N	0	0	130.143	0.337	10	30		ACEERN
C#CCC[C@H](NN)c1cc(C)nn1C	133724581	573435545	/nfs/dbraw/zinc/43/55/45/573435545.db2.gz	ZHINSVIQXAPJNG-VIFPVBQESA-N	0	0	192.266	0.646	10	30		ACEERN
C[C@H](C=O)C[C@@H]1OCC=CC1=O	238394657	573435707	/nfs/dbraw/zinc/43/57/07/573435707.db2.gz	WSFPDUBAWNVCJY-CBAPKCEASA-N	0	0	168.192	0.736	10	30		ACEERN
C[C@H](C=O)CC1C=CC(=O)O1	238394638	573435711	/nfs/dbraw/zinc/43/57/11/573435711.db2.gz	WZQVTXPFISHQPT-NKWVEPMBSA-N	0	0	154.165	0.693	10	30		ACEERN
CO[C@@H]1CC(=O)C=C[C@@H]1CO	238394402	573435741	/nfs/dbraw/zinc/43/57/41/573435741.db2.gz	CKRQPXPEIYQVIY-HTRCEHHLSA-N	0	0	156.181	0.139	10	30		ACEERN
CO[C@@H]1CC(=O)C=C[C@H]1CO	238394414	573435746	/nfs/dbraw/zinc/43/57/46/573435746.db2.gz	CKRQPXPEIYQVIY-POYBYMJQSA-N	0	0	156.181	0.139	10	30		ACEERN
COC(=O)[C@@]1(C=O)C[C@H]2C=C[C@@H]1C2	238394613	573435752	/nfs/dbraw/zinc/43/57/52/573435752.db2.gz	BJHPPNHDWHGUDH-QXFUBDJGSA-N	0	0	180.203	0.941	10	30		ACEERN
CS(=O)(=O)C1(C#N)CC2(CC2)C1	83174272	573435767	/nfs/dbraw/zinc/43/57/67/573435767.db2.gz	ARNTZAROUVXLPQ-UHFFFAOYSA-N	0	0	185.248	0.867	10	30		ACEERN
COc1cccc([C@H](O)/C(N)=N/O)c1	238394478	573435878	/nfs/dbraw/zinc/43/58/78/573435878.db2.gz	MBLFWGWMMDZJAB-QMMMGPOBSA-N	0	0	196.206	0.475	10	30		ACEERN
COC(=O)[C@@]1(C)NC=C(C(C)=O)[C@H]1C	238393948	573435907	/nfs/dbraw/zinc/43/59/07/573435907.db2.gz	ILQMBOKRDGSBCR-LDWIPMOCSA-N	0	0	197.234	0.630	10	30		ACEERN
C[C@@H](O)C[C@@H](C)CC=O	238394037	573435946	/nfs/dbraw/zinc/43/59/46/573435946.db2.gz	AIWAMPTWDFNJFL-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
C/C=C/[C@@H](O)C#CCOC	238396189	573436637	/nfs/dbraw/zinc/43/66/37/573436637.db2.gz	CNGXCONEJFUJTC-RYEJSQLPSA-N	0	0	140.182	0.573	10	30		ACEERN
COc1cccc(/C=N/C(N)=O)c1O	238395911	573436693	/nfs/dbraw/zinc/43/66/93/573436693.db2.gz	YPKGZYSWGDDWOQ-VZUCSPMQSA-N	0	0	194.190	0.898	10	30		ACEERN
COc1cc(O)cc([C@@H](N)C#N)c1	238395359	573436710	/nfs/dbraw/zinc/43/67/10/573436710.db2.gz	JIFKKXKKCMQMRM-VIFPVBQESA-N	0	0	178.191	0.924	10	30		ACEERN
CN1[C@@H](C2CC2)CC(=O)N1CCC=O	257812971	573436750	/nfs/dbraw/zinc/43/67/50/573436750.db2.gz	BYWZBUVSVJMXPR-SECBINFHSA-N	0	0	196.250	0.433	10	30		ACEERN
CC[C@H]([NH3+])C1(C#N)COC1	259448232	573437338	/nfs/dbraw/zinc/43/73/38/573437338.db2.gz	NYUAIZQXWBFHJW-LURJTMIESA-N	0	0	140.186	0.264	10	30		ACEERN
COCCNN=C1CCO[C@H](C)C1	308390550	573440947	/nfs/dbraw/zinc/44/09/47/573440947.db2.gz	ZGODXWSCNWFPFZ-MRVPVSSYSA-N	0	0	186.255	0.777	10	30		ACEERN
CSc1c(O)ccn1C	238396308	573437352	/nfs/dbraw/zinc/43/73/52/573437352.db2.gz	LJVLGJFNMKSDAN-ZCFIWIBFSA-N	0	0	143.211	0.704	10	30		ACEERN
CCN(CC#N)Cc1cnc(N)nc1	308581875	573437373	/nfs/dbraw/zinc/43/73/73/573437373.db2.gz	PREXTDVXCKVPGO-UHFFFAOYSA-N	0	0	191.238	0.404	10	30		ACEERN
CC1=C[C@@H]2O[C@]2(C)C1=O	135814207	573437391	/nfs/dbraw/zinc/43/73/91/573437391.db2.gz	ZFKWOWPFPXKRDV-FSPLSTOPSA-N	0	0	124.139	0.673	10	30		ACEERN
Cc1nn(CCO)c(C)c1CC#N	257812647	573437494	/nfs/dbraw/zinc/43/74/94/573437494.db2.gz	BQRSHMYIODPRLN-UHFFFAOYSA-N	0	0	179.223	0.558	10	30		ACEERN
C#CCCC[C@H](N)C(=O)OCC	146331870	573437498	/nfs/dbraw/zinc/43/74/98/573437498.db2.gz	ZKVQZMUUOAKZEI-QMMMGPOBSA-N	0	0	169.224	0.680	10	30		ACEERN
COC1=C(OC)C(=O)[C@H](OC)C1	238396020	573437523	/nfs/dbraw/zinc/43/75/23/573437523.db2.gz	LFZDMKVJGMNTGW-RXMQYKEDSA-N	0	0	172.180	0.479	10	30		ACEERN
N/C(=N/O)c1cccn1CC1CC1	124357772	573437721	/nfs/dbraw/zinc/43/77/21/573437721.db2.gz	PDPNSSSBLISNIL-UHFFFAOYSA-N	0	0	179.223	0.993	10	30		ACEERN
COC(=O)c1cn(C)c(C#N)n1	258022149	573437774	/nfs/dbraw/zinc/43/77/74/573437774.db2.gz	OFKPFZWKXRONPI-UHFFFAOYSA-N	0	0	165.152	0.078	10	30		ACEERN
COCC#C/C=C/CO	238396302	573437871	/nfs/dbraw/zinc/43/78/71/573437871.db2.gz	IYYDZUWIJVVAQU-DUXPYHPUSA-N	0	0	126.155	0.185	10	30		ACEERN
N#CC1(N)CC(C(F)F)C1	257812694	573437882	/nfs/dbraw/zinc/43/78/82/573437882.db2.gz	BSTKECMJKUGPBL-UHFFFAOYSA-N	0	0	146.140	0.883	10	30		ACEERN
C=C1CC[C@](CO)(C(=O)OC)C1	238395883	573437929	/nfs/dbraw/zinc/43/79/29/573437929.db2.gz	XBORXZWSLDUBQC-VIFPVBQESA-N	0	0	170.208	0.878	10	30		ACEERN
CC(=O)C#Cc1cnccn1	34406503	573438062	/nfs/dbraw/zinc/43/80/62/573438062.db2.gz	FAXJMEQVLXXCCD-UHFFFAOYSA-N	0	0	146.149	0.417	10	30		ACEERN
CC(C)N1C(=O)CCCN1CC=O	257812692	573438121	/nfs/dbraw/zinc/43/81/21/573438121.db2.gz	BSPGVJOMNJDIET-UHFFFAOYSA-N	0	0	184.239	0.433	10	30		ACEERN
COC1=C(C)C[C@@H](OC)C1=O	238395815	573438266	/nfs/dbraw/zinc/43/82/66/573438266.db2.gz	BEXFMDNBPBTFIY-ZCFIWIBFSA-N	0	0	156.181	0.895	10	30		ACEERN
CO[C@@H]1CC=CC(=O)C1	238396350	573438286	/nfs/dbraw/zinc/43/82/86/573438286.db2.gz	CLAKHSWTVLCGMU-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
C[C@@H]1OCC[C@@H]1C(=O)C(C#N)C#N	118901084	573438353	/nfs/dbraw/zinc/43/83/53/573438353.db2.gz	VCVRKAXKKUZCNX-XPUUQOCRSA-N	0	0	178.191	0.644	10	30		ACEERN
C=C[C@H](O)CC#CCOC	238395745	573438442	/nfs/dbraw/zinc/43/84/42/573438442.db2.gz	ULEMBLLVDTTYRA-QMMMGPOBSA-N	0	0	140.182	0.573	10	30		ACEERN
CC1CC(=O)N(CCC=O)C(=O)C1	86456614	573438697	/nfs/dbraw/zinc/43/86/97/573438697.db2.gz	TWNYWRSPYYJKHW-UHFFFAOYSA-N	0	0	183.207	0.361	10	30		ACEERN
C/C=C/[C@H](O)C#CCOC	238395946	573439187	/nfs/dbraw/zinc/43/91/87/573439187.db2.gz	CNGXCONEJFUJTC-WGAJWPLOSA-N	0	0	140.182	0.573	10	30		ACEERN
CO[C@@H]1CC(C)C(=O)C1=O	238395797	573438711	/nfs/dbraw/zinc/43/87/11/573438711.db2.gz	LDDBXEMEIMQSSZ-RXMQYKEDSA-N	0	0	142.154	0.806	10	30		ACEERN
N#CC(F)(F)[C@H]1CCS(=O)(=O)C1	258021175	573438724	/nfs/dbraw/zinc/43/87/24/573438724.db2.gz	IAAPUXAIMKIHCU-YFKPBYRVSA-N	0	0	195.190	0.580	10	30		ACEERN
COC1=CC(=O)[C@H](OC)C1	238396042	573439152	/nfs/dbraw/zinc/43/91/52/573439152.db2.gz	DMNRSKYYGWPZNU-SSDOTTSWSA-N	0	0	142.154	0.505	10	30		ACEERN
N#CCN(CC#N)c1ccnc(C#N)n1	308864987	573438845	/nfs/dbraw/zinc/43/88/45/573438845.db2.gz	QLNUOCNDPKWIAT-UHFFFAOYSA-N	0	0	198.189	0.202	10	30		ACEERN
COCC#C[C@H](O)c1ccco1	238396222	573439158	/nfs/dbraw/zinc/43/91/58/573439158.db2.gz	RJTMZYJZXLHOBX-QMMMGPOBSA-N	0	0	166.176	0.963	10	30		ACEERN
CC1=C(C)[C@@H](C)C(CO)(CO)C1=O	238395513	573438932	/nfs/dbraw/zinc/43/89/32/573438932.db2.gz	BHFFLUXSIBGISD-MRVPVSSYSA-N	0	0	184.235	0.513	10	30		ACEERN
CSn1ncc(N)c1C#N	238395215	573438979	/nfs/dbraw/zinc/43/89/79/573438979.db2.gz	ROFYBTITPSUFSQ-UHFFFAOYSA-N	0	0	154.198	0.463	10	30		ACEERN
COc1ccc2c(c1C#N)CNC2=O	238395177	573439042	/nfs/dbraw/zinc/43/90/42/573439042.db2.gz	WSDLIAJXMDBRKM-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
COc1cc(O)cc([C@H](N)C#N)c1	238395431	573439048	/nfs/dbraw/zinc/43/90/48/573439048.db2.gz	JIFKKXKKCMQMRM-SECBINFHSA-N	0	0	178.191	0.924	10	30		ACEERN
C#CCNCc1cccnc1OC	50521888	573439410	/nfs/dbraw/zinc/43/94/10/573439410.db2.gz	OSFUBNILPGRNQD-UHFFFAOYSA-N	0	0	176.219	0.813	10	30		ACEERN
C=C1CN(C(C)=O)C1	34478411	573439425	/nfs/dbraw/zinc/43/94/25/573439425.db2.gz	JIVXDDMOCVBKLV-UHFFFAOYSA-N	0	0	111.144	0.405	10	30		ACEERN
CN1[C@H](C2CC2)CC(=O)N1CCC=O	257812972	573439504	/nfs/dbraw/zinc/43/95/04/573439504.db2.gz	BYWZBUVSVJMXPR-VIFPVBQESA-N	0	0	196.250	0.433	10	30		ACEERN
O=C[C@H](O)[C@H]1CCc2cccnc21	118897004	573439533	/nfs/dbraw/zinc/43/95/33/573439533.db2.gz	REMJJHAJBDMHPT-BDAKNGLRSA-N	0	0	177.203	0.671	10	30		ACEERN
COCC#C/C(C)=C/[C@H](C)O	238395129	573439563	/nfs/dbraw/zinc/43/95/63/573439563.db2.gz	YCXOICKMGHKVJZ-FLOXNTQESA-N	0	0	154.209	0.963	10	30		ACEERN
CC1(C=O)CCS(=O)(=O)CC1	257813083	573439572	/nfs/dbraw/zinc/43/95/72/573439572.db2.gz	BWANTTPRWJYXGM-UHFFFAOYSA-N	0	0	176.237	0.400	10	30		ACEERN
COC1=CC[C@@H](OC)CC1=O	238396301	573439724	/nfs/dbraw/zinc/43/97/24/573439724.db2.gz	GFJWGBKAHLFEKH-ZCFIWIBFSA-N	0	0	156.181	0.895	10	30		ACEERN
COCC#C/C(C)=C/[C@@H](C)O	238395116	573439849	/nfs/dbraw/zinc/43/98/49/573439849.db2.gz	YCXOICKMGHKVJZ-FCZSHJHJSA-N	0	0	154.209	0.963	10	30		ACEERN
COCC#CCC[C@@H](C)O	238395549	573439859	/nfs/dbraw/zinc/43/98/59/573439859.db2.gz	WDAYBOPOODKOIS-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
COC(=O)c1ccc(OC)c(C#N)n1	238396193	573439909	/nfs/dbraw/zinc/43/99/09/573439909.db2.gz	MJCJGSZJSQOHDE-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C#CCONCC(=O)N[C@H](C)C(C)C	308582116	573440070	/nfs/dbraw/zinc/44/00/70/573440070.db2.gz	PVSAXOXFPQYWJM-SECBINFHSA-N	0	0	198.266	0.302	10	30		ACEERN
Nc1cc2c(cc1/C=N/O)OCO2	144228529	573440103	/nfs/dbraw/zinc/44/01/03/573440103.db2.gz	RMXLGPGLIPDDSK-XCVCLJGOSA-N	0	0	180.163	0.806	10	30		ACEERN
COCC#C/C=C/[C@H](C)O	238396346	573440183	/nfs/dbraw/zinc/44/01/83/573440183.db2.gz	YSNSZJYBBMMLPP-JQTRYQTASA-N	0	0	140.182	0.573	10	30		ACEERN
COC(=O)N1CC(=O)[C@H](C#N)[C@@H]1C	107229045	573440823	/nfs/dbraw/zinc/44/08/23/573440823.db2.gz	XYDQOWGTDOGMLA-NTSWFWBYSA-N	0	0	182.179	0.166	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N[C@H](C)C#N	308390139	573441296	/nfs/dbraw/zinc/44/12/96/573441296.db2.gz	XLZMRIIECVJBTO-SFYZADRCSA-N	0	0	182.223	0.606	10	30		ACEERN
C=C[C@H](O)[C@@H](O)CC	34494008	573441449	/nfs/dbraw/zinc/44/14/49/573441449.db2.gz	DRQKFYCHVHTKQO-WDSKDSINSA-N	0	0	116.160	0.304	10	30		ACEERN
CC[C@H](C)[C@H](CO)[NH2+]CC#CCOC	308585953	573441512	/nfs/dbraw/zinc/44/15/12/573441512.db2.gz	IISXWNUKFJAKNK-QWRGUYRKSA-N	0	0	199.294	0.633	10	30		ACEERN
C=C=CC(=O)COC	238397647	573442717	/nfs/dbraw/zinc/44/27/17/573442717.db2.gz	IJENIZPXNZONNG-UHFFFAOYSA-N	0	0	112.128	0.225	10	30		ACEERN
CCOCC#CCC=O	259449497	573442417	/nfs/dbraw/zinc/44/24/17/573442417.db2.gz	VHJGXBTXQAIXEZ-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
CC1=C[C@@H](C)[C@@H](O)CC1=O	238397665	573442540	/nfs/dbraw/zinc/44/25/40/573442540.db2.gz	IKMWHRFBKJTJEW-VDTYLAMSSA-N	0	0	140.182	0.903	10	30		ACEERN
CO[C@@H]1CCC(=O)[C@@H](CC=O)C1	238396763	573442568	/nfs/dbraw/zinc/44/25/68/573442568.db2.gz	IJOGIHVBDSABSX-JGVFFNPUSA-N	0	0	170.208	0.960	10	30		ACEERN
N#Cc1cc(C[NH3+])cc(O)c1C(=O)[O-]	306274151	573442713	/nfs/dbraw/zinc/44/27/13/573442713.db2.gz	ANKREMDKDQMIND-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
C[C@@H]1OCC[C@H]1C(=O)C(C#N)C#N	118901080	573442897	/nfs/dbraw/zinc/44/28/97/573442897.db2.gz	VCVRKAXKKUZCNX-POYBYMJQSA-N	0	0	178.191	0.644	10	30		ACEERN
C#C[C@H]1OCCC[C@H]1OC	210559469	573442962	/nfs/dbraw/zinc/44/29/62/573442962.db2.gz	NAHITICFQQRKFA-HTQZYQBOSA-N	0	0	140.182	0.814	10	30		ACEERN
C=CCc1c(O)ccc(C(N)=O)c1O	34537550	573444695	/nfs/dbraw/zinc/44/46/95/573444695.db2.gz	KLLZQSBWVAAHQL-UHFFFAOYSA-N	0	0	193.202	0.925	10	30		ACEERN
C[C@H](S)CC(N)=O	78364843	573443672	/nfs/dbraw/zinc/44/36/72/573443672.db2.gz	JAJKKSCLIUYIAZ-VKHMYHEASA-N	0	0	119.189	0.180	10	30		ACEERN
CO[C@@H]1CCC(O)=C(C=O)C1	238396750	573443707	/nfs/dbraw/zinc/44/37/07/573443707.db2.gz	LSXQXUHSJKCNHC-RNFRBKRXSA-N	0	0	156.181	0.570	10	30		ACEERN
Nc1ccn2c(CC=O)ncc2c1	258654417	573443715	/nfs/dbraw/zinc/44/37/15/573443715.db2.gz	WWKYRTHIDQXJRP-UHFFFAOYSA-N	0	0	175.191	0.658	10	30		ACEERN
O=CCCC(=O)N[C@@H]1[C@H]2CCC[C@H]21	308390629	573443731	/nfs/dbraw/zinc/44/37/31/573443731.db2.gz	XZBTYJYXAGNKPM-MBTKJCJQSA-N	0	0	181.235	0.880	10	30		ACEERN
N#CCc1cnn(C2COC2)c1	258655181	573443741	/nfs/dbraw/zinc/44/37/41/573443741.db2.gz	ZTBZASSNLDNQDR-UHFFFAOYSA-N	0	0	163.180	0.520	10	30		ACEERN
O=C([O-])C#CC[C@H]1CCC[NH2+]C1	258355614	573443866	/nfs/dbraw/zinc/44/38/66/573443866.db2.gz	YXKQINCYGCMYDW-QMMMGPOBSA-N	0	0	167.208	0.464	10	30		ACEERN
CO[C@@H]1CCC(O)=C(C=O)C1	238396848	573443884	/nfs/dbraw/zinc/44/38/84/573443884.db2.gz	LSXQXUHSJKCNHC-NKWVEPMBSA-N	0	0	156.181	0.570	10	30		ACEERN
NC(=NOCCCF)[C@H]1CCOC1	308390224	573444018	/nfs/dbraw/zinc/44/40/18/573444018.db2.gz	XUHZDILIGPODLY-ZETCQYMHSA-N	0	0	190.218	0.671	10	30		ACEERN
C[C@@H]1CCCC[C@]1(O)C#CC(N)=O	238397063	573444118	/nfs/dbraw/zinc/44/41/18/573444118.db2.gz	RCGRJAWKNRYOKH-SCZZXKLOSA-N	0	0	181.235	0.416	10	30		ACEERN
N#Cc1c[nH]nc1NC[C@H]1CCCO1	306277548	573444128	/nfs/dbraw/zinc/44/41/28/573444128.db2.gz	NWFCZSZOMNHGLH-MRVPVSSYSA-N	0	0	192.222	0.872	10	30		ACEERN
O=C([O-])C#CC[C@@H]1CCC[NH2+]C1	258355612	573444198	/nfs/dbraw/zinc/44/41/98/573444198.db2.gz	YXKQINCYGCMYDW-MRVPVSSYSA-N	0	0	167.208	0.464	10	30		ACEERN
C=C[C@@H](O)[C@H](O)CC	34494007	573444211	/nfs/dbraw/zinc/44/42/11/573444211.db2.gz	DRQKFYCHVHTKQO-PHDIDXHHSA-N	0	0	116.160	0.304	10	30		ACEERN
NC(=NOCCCF)[C@@H]1CCOC1	308390223	573444218	/nfs/dbraw/zinc/44/42/18/573444218.db2.gz	XUHZDILIGPODLY-SSDOTTSWSA-N	0	0	190.218	0.671	10	30		ACEERN
C#CC[C@@H]1OC(C)(C)O[C@H]1CO	34449031	573444219	/nfs/dbraw/zinc/44/42/19/573444219.db2.gz	VNZJBTUYCNTYHM-YUMQZZPRSA-N	0	0	170.208	0.522	10	30		ACEERN
COCCN1C[C@H](C#N)CCC1=O	259103801	573444292	/nfs/dbraw/zinc/44/42/92/573444292.db2.gz	RPLGHVYJQFQIQR-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C[N@@H+]1CC[C@@H](C#CC(=O)[O-])C1	258355515	573444322	/nfs/dbraw/zinc/44/43/22/573444322.db2.gz	YVRSGEOBTBXABA-SSDOTTSWSA-N	0	0	153.181	0.026	10	30		ACEERN
CC[C@@H](C#N)CN1CCN(C=O)CC1	258654150	573444345	/nfs/dbraw/zinc/44/43/45/573444345.db2.gz	MYXCZEWVYDNDES-JTQLQIEISA-N	0	0	195.266	0.310	10	30		ACEERN
C#CCCC[NH2+]CCOCCC(=O)[O-]	308587289	573444510	/nfs/dbraw/zinc/44/45/10/573444510.db2.gz	SQQZHAAWHXTHBZ-UHFFFAOYSA-N	0	0	199.250	0.481	10	30		ACEERN
C=CCNc1cc(NC#N)ncn1	258654215	573444534	/nfs/dbraw/zinc/44/45/34/573444534.db2.gz	NAPIQMZBGPUXBM-UHFFFAOYSA-N	0	0	175.195	0.967	10	30		ACEERN
C=CC(=O)/C=C/N(C)C	118901275	573444591	/nfs/dbraw/zinc/44/45/91/573444591.db2.gz	JAPREJVTTCXZBR-AATRIKPKSA-N	0	0	125.171	0.817	10	30		ACEERN
C=CCN1C(=S)N[C@H](C)N[C@H]1C	238397307	573444830	/nfs/dbraw/zinc/44/48/30/573444830.db2.gz	XENNYNCNVYUMPI-RNFRBKRXSA-N	0	0	185.296	0.644	10	30		ACEERN
C=CC[C@@H](CO)C[C@@H](C)O	238398914	573448857	/nfs/dbraw/zinc/44/88/57/573448857.db2.gz	DGAFOWMNEFJDDB-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
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C#CC[C@H](O)[C@H](CC=C)OCCCO	308589066	573447962	/nfs/dbraw/zinc/44/79/62/573447962.db2.gz	NPXMJTQSIUJHNG-QWRGUYRKSA-N	0	0	198.262	0.714	10	30		ACEERN
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C#CC[C@@H](O)[C@H](CC=C)OCCCO	308589065	573448676	/nfs/dbraw/zinc/44/86/76/573448676.db2.gz	NPXMJTQSIUJHNG-MNOVXSKESA-N	0	0	198.262	0.714	10	30		ACEERN
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N#Cc1cncn1C[C@@H]1CCCO1	259451985	573448789	/nfs/dbraw/zinc/44/87/89/573448789.db2.gz	WQXWRYALPIUKKB-VIFPVBQESA-N	0	0	177.207	0.934	10	30		ACEERN
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CCOC(=O)N1CC[C@H](C#N)C1	107259825	573449133	/nfs/dbraw/zinc/44/91/33/573449133.db2.gz	FHPVWYKAAMUNKT-SSDOTTSWSA-N	0	0	168.196	0.988	10	30		ACEERN
C#C[C@@H](CC(C)=O)OC	238399143	573449135	/nfs/dbraw/zinc/44/91/35/573449135.db2.gz	NAAPWCDUYNJSRZ-ZETCQYMHSA-N	0	0	126.155	0.614	10	30		ACEERN
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N#Cc1nc2c([nH]1)CCCO2	83268086	573449205	/nfs/dbraw/zinc/44/92/05/573449205.db2.gz	RNSSAPOGTVZWPH-UHFFFAOYSA-N	0	0	149.153	0.606	10	30		ACEERN
N#Cc1cncn1C[C@H]1CCCO1	259451983	573449394	/nfs/dbraw/zinc/44/93/94/573449394.db2.gz	WQXWRYALPIUKKB-SECBINFHSA-N	0	0	177.207	0.934	10	30		ACEERN
C=CCOC(=O)c1cccc[n+]1[O-]	308388935	573449481	/nfs/dbraw/zinc/44/94/81/573449481.db2.gz	WSXHVAOBLQSVMF-UHFFFAOYSA-N	0	0	179.175	0.663	10	30		ACEERN
C#C[C@H](C)NCc1cc(C)no1	642831815	573449556	/nfs/dbraw/zinc/44/95/56/573449556.db2.gz	AOHWEMKJYMFJOZ-ZETCQYMHSA-N	0	0	164.208	0.519	10	30		ACEERN
CCC1(O)CN(CCO[C@@H](C)C#N)C1	308588637	573449618	/nfs/dbraw/zinc/44/96/18/573449618.db2.gz	NLIMWQIFECKNJR-VIFPVBQESA-N	0	0	198.266	0.372	10	30		ACEERN
CN1CC[C@H](F)[C@@H]1C#N	107260166	573449669	/nfs/dbraw/zinc/44/96/69/573449669.db2.gz	GFEPKJNJIWRUHS-WDSKDSINSA-N	0	0	128.150	0.552	10	30		ACEERN
C#Cc1cncc(CC(=O)OC)c1	238398435	573449676	/nfs/dbraw/zinc/44/96/76/573449676.db2.gz	BNWDWXMOCJRQEJ-UHFFFAOYSA-N	0	0	175.187	0.778	10	30		ACEERN
Cc1nc(C#N)n2c1NCC2	83268065	573449882	/nfs/dbraw/zinc/44/98/82/573449882.db2.gz	ZUALNHAJIFRWRO-UHFFFAOYSA-N	0	0	148.169	0.489	10	30		ACEERN
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C=C[C@@H](CC#CCO)OC	238398882	573450320	/nfs/dbraw/zinc/45/03/20/573450320.db2.gz	XDSQIRSXBOLKNU-QMMMGPOBSA-N	0	0	140.182	0.573	10	30		ACEERN
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Cc1n[nH]cc1C=NNC[C@H](C)O	393499756	573450662	/nfs/dbraw/zinc/45/06/62/573450662.db2.gz	ZCDOKRBTWVGKNZ-LURJTMIESA-N	0	0	182.227	0.022	10	30		ACEERN
Nc1ncc(CS)o1	258346929	573450687	/nfs/dbraw/zinc/45/06/87/573450687.db2.gz	YGOYTSSXDKHPLJ-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
CN1CC[C@@H](F)[C@@H]1C#N	107260170	573450770	/nfs/dbraw/zinc/45/07/70/573450770.db2.gz	GFEPKJNJIWRUHS-RITPCOANSA-N	0	0	128.150	0.552	10	30		ACEERN
COC(=O)N1CC(N[C@@H](C)CC#N)C1	308587881	573450771	/nfs/dbraw/zinc/45/07/71/573450771.db2.gz	JDSJGPSWIDAXIP-ZETCQYMHSA-N	0	0	197.238	0.329	10	30		ACEERN
C=CC[C@H](CO)[C@@H](CO)OCOC	142525720	573450837	/nfs/dbraw/zinc/45/08/37/573450837.db2.gz	UZRLGOOVQOKHPB-RKDXNWHRSA-N	0	0	190.239	0.152	10	30		ACEERN
COCCCC#CC=O	258352382	573450848	/nfs/dbraw/zinc/45/08/48/573450848.db2.gz	YQKBHFSZKQIYJF-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
CN1CCN(C/C=C\CC=O)CC1	258350291	573451051	/nfs/dbraw/zinc/45/10/51/573451051.db2.gz	YKWAKOHWQDYNFC-IHWYPQMZSA-N	0	0	182.267	0.379	10	30		ACEERN
C[C@@H](C#N)CON	257817539	573451134	/nfs/dbraw/zinc/45/11/34/573451134.db2.gz	CEUJQHHWKAYJBK-BYPYZUCNSA-N	0	0	100.121	0.036	10	30		ACEERN
C[C@@H]1C=CCC[C@H]1[C@@H](O)C#CCO	238401205	573451221	/nfs/dbraw/zinc/45/12/21/573451221.db2.gz	PPCPYMNTYBFXEA-MXWKQRLJSA-N	0	0	180.247	0.945	10	30		ACEERN
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COC(=O)N1CC(N[C@H](C)CC#N)C1	308587878	573451376	/nfs/dbraw/zinc/45/13/76/573451376.db2.gz	JDSJGPSWIDAXIP-SSDOTTSWSA-N	0	0	197.238	0.329	10	30		ACEERN
CCOC(=O)N1C[C@@H](C#N)[C@@H](F)C1	107261188	573452205	/nfs/dbraw/zinc/45/22/05/573452205.db2.gz	WSFGKFSORUWJSU-RQJHMYQMSA-N	0	0	186.186	0.936	10	30		ACEERN
COc1ccc2c(c1C#N)C(=O)NC2	238400656	573453193	/nfs/dbraw/zinc/45/31/93/573453193.db2.gz	XAASJEIYCUWNOJ-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
C=CC#C[C@@](C)(OC)[C@H](C)O	238410027	573452457	/nfs/dbraw/zinc/45/24/57/573452457.db2.gz	WHGSHRUTIFYGLN-DTWKUNHWSA-N	0	0	154.209	0.962	10	30		ACEERN
C#CC[C@@H]1OC(C)(C)O[C@@H]1CO	34599240	573452514	/nfs/dbraw/zinc/45/25/14/573452514.db2.gz	VNZJBTUYCNTYHM-JGVFFNPUSA-N	0	0	170.208	0.522	10	30		ACEERN
C#C[C@H](O)c1cc(C)ns1	642831840	573452646	/nfs/dbraw/zinc/45/26/46/573452646.db2.gz	CHSXYRJLVOJMMF-LURJTMIESA-N	0	0	153.206	0.619	10	30		ACEERN
C[C@H](C#N)CON	257817540	573452659	/nfs/dbraw/zinc/45/26/59/573452659.db2.gz	CEUJQHHWKAYJBK-SCSAIBSYSA-N	0	0	100.121	0.036	10	30		ACEERN
C#C[C@@](C)(O)C[C@@H](C)O	238400952	573452754	/nfs/dbraw/zinc/45/27/54/573452754.db2.gz	ZLQDXXAPLOIEMU-RNFRBKRXSA-N	0	0	128.171	0.142	10	30		ACEERN
C=C(CCO)CN1CCOCC1	258350329	573452764	/nfs/dbraw/zinc/45/27/64/573452764.db2.gz	YMAGUDGRSZZVSC-UHFFFAOYSA-N	0	0	171.240	0.257	10	30		ACEERN
Cc1n[nH]cc1C=NNC[C@@H](C)O	393499759	573452774	/nfs/dbraw/zinc/45/27/74/573452774.db2.gz	ZCDOKRBTWVGKNZ-ZCFIWIBFSA-N	0	0	182.227	0.022	10	30		ACEERN
C[C@](O)(C#Cc1ccccc1)CO	34534122	573452784	/nfs/dbraw/zinc/45/27/84/573452784.db2.gz	KIIHEWUVTMRDSQ-NSHDSACASA-N	0	0	176.215	0.781	10	30		ACEERN
C#C[C@@H](CCCO)OC	238401015	573452818	/nfs/dbraw/zinc/45/28/18/573452818.db2.gz	ICESGYIXNBXREC-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
CC[C@@H](CN1C[C@H](C#N)CC1=O)OC	308591344	573452825	/nfs/dbraw/zinc/45/28/25/573452825.db2.gz	VQVVHAKUCSOFRQ-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H]([NH3+])/C(CCC(=O)[O-])=N\O	238401711	573452827	/nfs/dbraw/zinc/45/28/27/573452827.db2.gz	CMURDJSMSHUYFJ-NHUTWFAYSA-N	0	0	160.173	0.029	10	30		ACEERN
CC1(C)OC[C@H]([C@@H]2C[C@H]2C=O)O1	137065441	573452864	/nfs/dbraw/zinc/45/28/64/573452864.db2.gz	IKQUFUXUFJCPDT-XLPZGREQSA-N	0	0	170.208	0.973	10	30		ACEERN
C=C(C(N)=O)[C@@H](O)C(C)C	34518850	573452917	/nfs/dbraw/zinc/45/29/17/573452917.db2.gz	PHKWUHGXUQPZEW-LURJTMIESA-N	0	0	143.186	0.045	10	30		ACEERN
COc1ccc([C@@H](N)CC#N)[nH]1	238401157	573452924	/nfs/dbraw/zinc/45/29/24/573452924.db2.gz	ZAPYEPNLVQHEBS-LURJTMIESA-N	0	0	165.196	0.937	10	30		ACEERN
C#CCCC(=O)NC/C=C\CO	717430905	573453294	/nfs/dbraw/zinc/45/32/94/573453294.db2.gz	HLFACZSSJGTKMD-PLNGDYQASA-N	0	0	167.208	0.065	10	30		ACEERN
C#CC[C@H]1CCC(=O)CC1=O	34582514	573452954	/nfs/dbraw/zinc/45/29/54/573452954.db2.gz	XHFJDFMODUDAJX-ZETCQYMHSA-N	0	0	150.177	0.948	10	30		ACEERN
COC(=O)COc1ncccc1C#N	259454553	573453056	/nfs/dbraw/zinc/45/30/56/573453056.db2.gz	MJGGFTGSSZNKLB-UHFFFAOYSA-N	0	0	192.174	0.505	10	30		ACEERN
CCOC(=O)C[C@@H]1CC(=O)C=C[C@H]1O	308591144	573453071	/nfs/dbraw/zinc/45/30/71/573453071.db2.gz	PADSSAHCMKGOCJ-IONNQARKSA-N	0	0	198.218	0.446	10	30		ACEERN
CCOC(=O)N1C[C@@H](F)[C@H](C#N)C1	107261182	573453075	/nfs/dbraw/zinc/45/30/75/573453075.db2.gz	WSFGKFSORUWJSU-RNFRBKRXSA-N	0	0	186.186	0.936	10	30		ACEERN
C[C@@](O)(C#Cc1ccccc1)CO	34534123	573454501	/nfs/dbraw/zinc/45/45/01/573454501.db2.gz	KIIHEWUVTMRDSQ-LLVKDONJSA-N	0	0	176.215	0.781	10	30		ACEERN
C=C(CO)C[C@H]1CCCS1(=O)=O	258366066	573455577	/nfs/dbraw/zinc/45/55/77/573455577.db2.gz	ZSXRDBHHTQRUNJ-MRVPVSSYSA-N	0	0	190.264	0.502	10	30		ACEERN
C#CCNCc1nnnn1CCCC	308593213	573456734	/nfs/dbraw/zinc/45/67/34/573456734.db2.gz	LDRRYXDBOKNHAO-UHFFFAOYSA-N	0	0	193.254	0.196	10	30		ACEERN
C#CCNC(=O)c1ccc(N)c(O)c1	224127266	573454202	/nfs/dbraw/zinc/45/42/02/573454202.db2.gz	JIROYPNOXXPPQP-UHFFFAOYSA-N	0	0	190.202	0.337	10	30		ACEERN
O=C1C=CCC2=CNCC=C12	142566610	573454271	/nfs/dbraw/zinc/45/42/71/573454271.db2.gz	QCCWOPNCHRJAQH-UHFFFAOYSA-N	0	0	147.177	0.929	10	30		ACEERN
N#CC1(CC(N)=O)CCCC1	142535516	573454355	/nfs/dbraw/zinc/45/43/55/573454355.db2.gz	XBRLOAXVGABDJJ-UHFFFAOYSA-N	0	0	152.197	0.946	10	30		ACEERN
C#CCOCCO[C@H]1CCCC[C@H]1O	308590031	573454490	/nfs/dbraw/zinc/45/44/90/573454490.db2.gz	ODTNYWYQLPTLMH-MNOVXSKESA-N	0	0	198.262	0.956	10	30		ACEERN
COC(=O)[C@@]12C=CC[C@@H]1[C@@H]2C=O	238401422	573454892	/nfs/dbraw/zinc/45/48/92/573454892.db2.gz	MPFVHQNPNCYITC-FJXKBIBVSA-N	0	0	166.176	0.551	10	30		ACEERN
C#C[C@@H](CCCCO)OC	238400879	573454959	/nfs/dbraw/zinc/45/49/59/573454959.db2.gz	PBWQLAQIMCVFSY-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NCc1cnnn1C	308590928	573454960	/nfs/dbraw/zinc/45/49/60/573454960.db2.gz	KJOCRBUFBLIOGL-HTQZYQBOSA-N	0	0	193.254	0.453	10	30		ACEERN
CC1=C2[C@H](O)OC(=O)[C@]2(C)CCC1=O	137084670	573454961	/nfs/dbraw/zinc/45/49/61/573454961.db2.gz	GJSBNMZJDAQQPN-PSASIEDQSA-N	0	0	196.202	0.547	10	30		ACEERN
C#CCN(C)C(=O)CCC(C)=O	130162362	573454984	/nfs/dbraw/zinc/45/49/84/573454984.db2.gz	GSVVPDFKCIYFFX-UHFFFAOYSA-N	0	0	167.208	0.447	10	30		ACEERN
C=C(CC(=O)[O-])[C@@H]1CC[N@@H+](C)C1	258359364	573455033	/nfs/dbraw/zinc/45/50/33/573455033.db2.gz	ZESOENWMOIHYDC-MRVPVSSYSA-N	0	0	169.224	0.969	10	30		ACEERN
C=C(C)[C@H](O)[C@H]1C/C(=C/CO)C(=O)O1	308591111	573455036	/nfs/dbraw/zinc/45/50/36/573455036.db2.gz	OXRXADWYBCWSQK-IZEHPQQOSA-N	0	0	198.218	0.158	10	30		ACEERN
C#CCN(CCC)C(=O)CC(C)=O	130162938	573456266	/nfs/dbraw/zinc/45/62/66/573456266.db2.gz	BLIZESWHKHNVFM-UHFFFAOYSA-N	0	0	181.235	0.837	10	30		ACEERN
C#C[C@@H](O)C(C)(C)[C@H](C)O	238417914	573455518	/nfs/dbraw/zinc/45/55/18/573455518.db2.gz	CDNMSZLPEBORQE-NKWVEPMBSA-N	0	0	142.198	0.388	10	30		ACEERN
C=C(CC(=O)[O-])[C@H]1CC[N@@H+](C)C1	258359365	573455526	/nfs/dbraw/zinc/45/55/26/573455526.db2.gz	ZESOENWMOIHYDC-QMMMGPOBSA-N	0	0	169.224	0.969	10	30		ACEERN
C#CCCC(=O)NC/C=C/CO	717430906	573455539	/nfs/dbraw/zinc/45/55/39/573455539.db2.gz	HLFACZSSJGTKMD-SNAWJCMRSA-N	0	0	167.208	0.065	10	30		ACEERN
CO[C@@H]1C=CC(=O)[C@@H]1C	107264675	573455551	/nfs/dbraw/zinc/45/55/51/573455551.db2.gz	JWSOWWSSBWJXRO-CAHLUQPWSA-N	0	0	126.155	0.776	10	30		ACEERN
CC[C@@H](CN1C[C@@H](C#N)CC1=O)OC	308591341	573455592	/nfs/dbraw/zinc/45/55/92/573455592.db2.gz	VQVVHAKUCSOFRQ-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCc1nc(C[C@H]2CCCO2)no1	236238495	573455649	/nfs/dbraw/zinc/45/56/49/573455649.db2.gz	IYVKKSJGSGQMTK-SSDOTTSWSA-N	0	0	193.206	0.857	10	30		ACEERN
C/C=C/C#CCO	34596127	573455677	/nfs/dbraw/zinc/45/56/77/573455677.db2.gz	DXKRJONIAOSLSZ-NSCUHMNNSA-N	0	0	96.129	0.558	10	30		ACEERN
C#CCc1c(C)nc(C)[nH]c1=O	142668981	573456750	/nfs/dbraw/zinc/45/67/50/573456750.db2.gz	AQFXQODNGOMRJU-UHFFFAOYSA-N	0	0	162.192	0.562	10	30		ACEERN
C[C@@H](O)CC1=CC(=O)C=CC1=O	238401723	573455715	/nfs/dbraw/zinc/45/57/15/573455715.db2.gz	DZRGKIFPZKOREN-ZCFIWIBFSA-N	0	0	166.176	0.392	10	30		ACEERN
C[C@@H](NC=[NH+]C(C)(C)C)C(=O)[O-]	238401756	573455723	/nfs/dbraw/zinc/45/57/23/573455723.db2.gz	KTMREPXWKCMJTK-ZCFIWIBFSA-N	0	0	172.228	0.876	10	30		ACEERN
Cc1ocnc1[C@H](N)C#N	259612191	573455745	/nfs/dbraw/zinc/45/57/45/573455745.db2.gz	DXOBXGWQXBDWQD-RXMQYKEDSA-N	0	0	137.142	0.506	10	30		ACEERN
C[C@@H](O)COC[C@@H](S)CS	142602065	573455815	/nfs/dbraw/zinc/45/58/15/573455815.db2.gz	CJZWYHABDSRGBI-PHDIDXHHSA-N	0	0	182.310	0.612	10	30		ACEERN
O=CC#C[C@H]1CCCS(=O)(=O)C1	258353830	573455920	/nfs/dbraw/zinc/45/59/20/573455920.db2.gz	YTNDCEGLAMVIDU-QMMMGPOBSA-N	0	0	186.232	0.014	10	30		ACEERN
C[C@@H]1C=CCC[C@@H]1[C@@H](O)C#CCO	238400895	573455959	/nfs/dbraw/zinc/45/59/59/573455959.db2.gz	PPCPYMNTYBFXEA-VWYCJHECSA-N	0	0	180.247	0.945	10	30		ACEERN
C[C@H]1CO[C@H](CCC=O)O1	142591948	573455965	/nfs/dbraw/zinc/45/59/65/573455965.db2.gz	XETPZADFKGQTCN-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
N#CC(=O)Nc1cc[nH]c1	258658920	573455985	/nfs/dbraw/zinc/45/59/85/573455985.db2.gz	IAFVGIGNYREJJV-UHFFFAOYSA-N	0	0	135.126	0.477	10	30		ACEERN
Cc1ocnc1[C@@H](N)C#N	259612194	573456018	/nfs/dbraw/zinc/45/60/18/573456018.db2.gz	DXOBXGWQXBDWQD-YFKPBYRVSA-N	0	0	137.142	0.506	10	30		ACEERN
CC(C)(C)OC1(C=O)COC1	259454171	573456059	/nfs/dbraw/zinc/45/60/59/573456059.db2.gz	VTMVKBACGOHKNT-UHFFFAOYSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@H](O)COC[C@@H](S)CS	142601870	573456118	/nfs/dbraw/zinc/45/61/18/573456118.db2.gz	CJZWYHABDSRGBI-NTSWFWBYSA-N	0	0	182.310	0.612	10	30		ACEERN
O=CC#C[C@H]1CCSC1	258359321	573456192	/nfs/dbraw/zinc/45/61/92/573456192.db2.gz	ZDUPEEULQHQONX-ZETCQYMHSA-N	0	0	140.207	0.942	10	30		ACEERN
C[C@@H]1CO[C@@H](CCC=O)O1	142592156	573456198	/nfs/dbraw/zinc/45/61/98/573456198.db2.gz	XETPZADFKGQTCN-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
C[C@@H](O)COC[C@H](S)CS	142601660	573456213	/nfs/dbraw/zinc/45/62/13/573456213.db2.gz	CJZWYHABDSRGBI-RITPCOANSA-N	0	0	182.310	0.612	10	30		ACEERN
C=CCO[C@H](C)CNC=CC(=O)OC	393665493	573456785	/nfs/dbraw/zinc/45/67/85/573456785.db2.gz	HSGFELYVHFBMNR-SSJHQANKSA-N	0	0	199.250	0.854	10	30		ACEERN
C=CCN1CCC(=O)CC1=O	86476047	573456299	/nfs/dbraw/zinc/45/62/99/573456299.db2.gz	CAGGZROVARJNDU-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
COC(/N=C/N1CCCC1)OC	137604752	573456378	/nfs/dbraw/zinc/45/63/78/573456378.db2.gz	MKZFHAZJIHAYHT-VQHVLOKHSA-N	0	0	172.228	0.687	10	30		ACEERN
N#CCc1nc(C[C@H]2CCOC2)no1	236238577	573456563	/nfs/dbraw/zinc/45/65/63/573456563.db2.gz	YOASWMSUYFBPNH-SSDOTTSWSA-N	0	0	193.206	0.715	10	30		ACEERN
C#CCNC(=O)NC(=N)SC	142602294	573456723	/nfs/dbraw/zinc/45/67/23/573456723.db2.gz	WVTFDYSJALPNIC-UHFFFAOYSA-N	0	0	171.225	0.217	10	30		ACEERN
C#CCONCc1cc(C)nn1CC	308590193	573456570	/nfs/dbraw/zinc/45/65/70/573456570.db2.gz	UWKFIISGMLAVGX-UHFFFAOYSA-N	0	0	193.250	0.866	10	30		ACEERN
C[C@H](C#N)[C@H](C)NCc1cnnn1C	308590930	573456595	/nfs/dbraw/zinc/45/65/95/573456595.db2.gz	KJOCRBUFBLIOGL-SFYZADRCSA-N	0	0	193.254	0.453	10	30		ACEERN
CC#C[C@@H](CO)OC	238402882	573456678	/nfs/dbraw/zinc/45/66/78/573456678.db2.gz	VLEYOBKHHXXFAX-LURJTMIESA-N	0	0	114.144	0.017	10	30		ACEERN
N#Cc1cc(N)nc(-c2ccc[nH]2)n1	259455044	573458032	/nfs/dbraw/zinc/45/80/32/573458032.db2.gz	WKQNZKRWTCSHQV-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
C[C@@H]1OC(=O)[C@H](C)[C@@H]1CC=O	238405053	573464329	/nfs/dbraw/zinc/46/43/29/573464329.db2.gz	CXWRNQSVHDLHHB-VQVTYTSYSA-N	0	0	156.181	0.773	10	30		ACEERN
N#CCc1nc([C@@H]2CCOC2)no1	236239663	573459301	/nfs/dbraw/zinc/45/93/01/573459301.db2.gz	MCCODHRNRBEUES-ZCFIWIBFSA-N	0	0	179.179	0.640	10	30		ACEERN
N#CCc1nc([C@@H]2CCCO2)no1	236239308	573459058	/nfs/dbraw/zinc/45/90/58/573459058.db2.gz	ANEKURDTRJXECF-LURJTMIESA-N	0	0	179.179	0.987	10	30		ACEERN
COCCOC[C@H]1OCCC[C@@H]1C#N	308591814	573459092	/nfs/dbraw/zinc/45/90/92/573459092.db2.gz	PIIQGIPIRSWIKL-NXEZZACHSA-N	0	0	199.250	0.968	10	30		ACEERN
C#CC(C)(C)N1CC(=O)CC1=O	86475805	573459122	/nfs/dbraw/zinc/45/91/22/573459122.db2.gz	YSORQLIWZAOZLL-UHFFFAOYSA-N	0	0	165.192	0.200	10	30		ACEERN
C#CCN(CC1CC1)C(=O)CC(C)=O	130161958	573459131	/nfs/dbraw/zinc/45/91/31/573459131.db2.gz	SZWZWCCJKGBOEV-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
C#C[C@]([NH3+])(Cc1ccccc1)C(=O)[O-]	142587843	573459160	/nfs/dbraw/zinc/45/91/60/573459160.db2.gz	MDRSVUQHSGGBCL-NSHDSACASA-N	0	0	189.214	0.644	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C#N)C(C)C	130170907	573459174	/nfs/dbraw/zinc/45/91/74/573459174.db2.gz	ZOFQNUFUYWHXCQ-VIFPVBQESA-N	0	0	178.235	0.874	10	30		ACEERN
CO[C@@H]1C=CC(=O)[C@H]1C	107264678	573459251	/nfs/dbraw/zinc/45/92/51/573459251.db2.gz	JWSOWWSSBWJXRO-IYSWYEEDSA-N	0	0	126.155	0.776	10	30		ACEERN
C[C@H](C#CCO)OC(=O)C(C)(C)C	238403755	573459558	/nfs/dbraw/zinc/45/95/58/573459558.db2.gz	SFKAPVLBVNJIJG-MRVPVSSYSA-N	0	0	184.235	0.960	10	30		ACEERN
C#CCO[N-]C(=O)C(CC)(CC)C[NH3+]	308592141	573462324	/nfs/dbraw/zinc/46/23/24/573462324.db2.gz	WENYLGYTXPAKJY-UHFFFAOYSA-N	0	0	198.266	0.433	10	30		ACEERN
N#Cc1ccccc1N1CCC(=O)N1	258033567	573460489	/nfs/dbraw/zinc/46/04/89/573460489.db2.gz	JFAHZTQUZLMJNR-UHFFFAOYSA-N	0	0	187.202	0.800	10	30		ACEERN
C[C@@H](O)O[C@H](C)CC=O	238405063	573461737	/nfs/dbraw/zinc/46/17/37/573461737.db2.gz	BYMAPNDBJCXHBB-RITPCOANSA-N	0	0	132.159	0.319	10	30		ACEERN
CC[C@@H]1COCCN1CC#CC[NH3+]	717438385	573461489	/nfs/dbraw/zinc/46/14/89/573461489.db2.gz	YHBUWPWTXNXWHP-SNVBAGLBSA-N	0	0	182.267	0.059	10	30		ACEERN
C=C[C@@H](CO)N/C=C/C(=O)OCC	717437149	573462075	/nfs/dbraw/zinc/46/20/75/573462075.db2.gz	JMKUBJCEFRANPC-GJIOHYHPSA-N	0	0	185.223	0.200	10	30		ACEERN
OCC#CC[NH2+]CCCCCCO	717436916	573462771	/nfs/dbraw/zinc/46/27/71/573462771.db2.gz	ADLGPVMTZMSGHI-UHFFFAOYSA-N	0	0	185.267	0.124	10	30		ACEERN
C=C[C@H](NN)[C@@H]1C[C@H]1OC	689956751	573462196	/nfs/dbraw/zinc/46/21/96/573462196.db2.gz	UFWFGPRFDSCLSW-LYFYHCNISA-N	0	0	142.202	0.039	10	30		ACEERN
C[C@@H]1OC(=O)[C@@H]2C=CC(=O)C[C@@H]12	238404514	573462244	/nfs/dbraw/zinc/46/22/44/573462244.db2.gz	YOGRKVKNCZVHKS-ARDNSNSESA-N	0	0	166.176	0.693	10	30		ACEERN
CC(=O)C[C@H]1CCCN1CC#N	86497619	573462256	/nfs/dbraw/zinc/46/22/56/573462256.db2.gz	QGCGJUUAVIZMDC-SECBINFHSA-N	0	0	166.224	0.953	10	30		ACEERN
C[C@@H]1C=C[C@H](O)[C@@H]2C(=O)C=CC(=O)[C@@H]12	238404775	573462269	/nfs/dbraw/zinc/46/22/69/573462269.db2.gz	XIRZYFGNLIPLFJ-NGELQDPLSA-N	0	0	192.214	0.494	10	30		ACEERN
C=CC[C@@H]1NC[C@@H](C)OC1=O	238404843	573462295	/nfs/dbraw/zinc/46/22/95/573462295.db2.gz	YIIVPGZZXVQJOQ-RQJHMYQMSA-N	0	0	155.197	0.466	10	30		ACEERN
C[C@@H](F)C#N	107272819	573462380	/nfs/dbraw/zinc/46/23/80/573462380.db2.gz	AGXGUDDRNCJGQW-GSVOUGTGSA-N	0	0	73.070	0.868	10	30		ACEERN
COCCOc1nc(C)ncc1C#N	308592199	573462391	/nfs/dbraw/zinc/46/23/91/573462391.db2.gz	PMPGTZDYZYQGTK-UHFFFAOYSA-N	0	0	193.206	0.682	10	30		ACEERN
CC[C@H]1COCCN1CC#CC[NH3+]	717438382	573462464	/nfs/dbraw/zinc/46/24/64/573462464.db2.gz	YHBUWPWTXNXWHP-JTQLQIEISA-N	0	0	182.267	0.059	10	30		ACEERN
C=C(CCO)CC(=O)OC	258367467	573462468	/nfs/dbraw/zinc/46/24/68/573462468.db2.gz	ZYIWCUVDLQLEKG-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
C[C@H](F)C#N	107272817	573462516	/nfs/dbraw/zinc/46/25/16/573462516.db2.gz	AGXGUDDRNCJGQW-VKHMYHEASA-N	0	0	73.070	0.868	10	30		ACEERN
C=C(C(N)=O)[C@H](O)c1ccccn1	34589304	573462537	/nfs/dbraw/zinc/46/25/37/573462537.db2.gz	XSZPPOLAEAXBLX-QMMMGPOBSA-N	0	0	178.191	0.157	10	30		ACEERN
C[C@H]1CC(=O)C=C1N(C)N(C)C	211788624	573462596	/nfs/dbraw/zinc/46/25/96/573462596.db2.gz	STRPIMNHOOQROB-ZETCQYMHSA-N	0	0	168.240	0.888	10	30		ACEERN
C=C[C@@H](C)[C@@H](CO)OC	238404918	573462690	/nfs/dbraw/zinc/46/26/90/573462690.db2.gz	UAWSSJWVDSZYPU-RNFRBKRXSA-N	0	0	130.187	0.816	10	30		ACEERN
N#Cc1cccc(NCNN)c1	258662617	573462728	/nfs/dbraw/zinc/46/27/28/573462728.db2.gz	NRUDOUJOXNWQPP-UHFFFAOYSA-N	0	0	162.196	0.391	10	30		ACEERN
CC(C)(C)N1C(=O)CCN1CC=O	257814925	573462761	/nfs/dbraw/zinc/46/27/61/573462761.db2.gz	COPMAUKRSMDEFE-UHFFFAOYSA-N	0	0	184.239	0.433	10	30		ACEERN
C=C[C@@H](CO)[NH2+]Cc1cncn1C	308390891	573462805	/nfs/dbraw/zinc/46/28/05/573462805.db2.gz	YGGUTHKVAPOTDS-QMMMGPOBSA-N	0	0	181.239	0.057	10	30		ACEERN
C[C@H](NC(=O)C#CC[NH3+])C1(C)CC1	717437154	573463052	/nfs/dbraw/zinc/46/30/52/573463052.db2.gz	JNLILJAKBFFXGH-QMMMGPOBSA-N	0	0	180.251	0.253	10	30		ACEERN
O=C[C@@H]1CSCC12OCCO2	138805179	573463107	/nfs/dbraw/zinc/46/31/07/573463107.db2.gz	IBMGMNXVDFHEBZ-ZCFIWIBFSA-N	0	0	174.221	0.291	10	30		ACEERN
C=C(C)C(=O)N[C@@H](C)C(=O)OC	139632333	573463123	/nfs/dbraw/zinc/46/31/23/573463123.db2.gz	YWWVBBSVBVEWTG-LURJTMIESA-N	0	0	171.196	0.240	10	30		ACEERN
C#C[C@H](O)[C@H](C)NC(=O)OC(C)(C)C	34599781	573463216	/nfs/dbraw/zinc/46/32/16/573463216.db2.gz	VVTMXMZDDQUGHR-YUMQZZPRSA-N	0	0	199.250	0.894	10	30		ACEERN
O=CC#Cc1ccccc1O	258367377	573463278	/nfs/dbraw/zinc/46/32/78/573463278.db2.gz	ZVNIDETZQACZKS-UHFFFAOYSA-N	0	0	146.145	0.943	10	30		ACEERN
C=C[C@@H](CO)N/C=C\C(=O)OCC	717437152	573463386	/nfs/dbraw/zinc/46/33/86/573463386.db2.gz	JMKUBJCEFRANPC-SLGIHZDVSA-N	0	0	185.223	0.200	10	30		ACEERN
C#CCCC(=O)NC[C@@](C)(O)C1CC1	308592144	573463430	/nfs/dbraw/zinc/46/34/30/573463430.db2.gz	WEPLPEOBNQYLNE-LLVKDONJSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C[C@H](CO)N/C=C\C(=O)OCC	717437151	573463431	/nfs/dbraw/zinc/46/34/31/573463431.db2.gz	JMKUBJCEFRANPC-RPSMYOMKSA-N	0	0	185.223	0.200	10	30		ACEERN
C=C[C@H](NN)[C@H]1C[C@H]1OC	689956750	573463492	/nfs/dbraw/zinc/46/34/92/573463492.db2.gz	UFWFGPRFDSCLSW-DSYKOEDSSA-N	0	0	142.202	0.039	10	30		ACEERN
C#CCN(CCC)C(=O)CC#N	130174371	573463493	/nfs/dbraw/zinc/46/34/93/573463493.db2.gz	DZJMCIZCZCIIMN-UHFFFAOYSA-N	0	0	164.208	0.772	10	30		ACEERN
N#CCc1nc([C@H]2CCCO2)no1	236240050	573463742	/nfs/dbraw/zinc/46/37/42/573463742.db2.gz	ANEKURDTRJXECF-ZCFIWIBFSA-N	0	0	179.179	0.987	10	30		ACEERN
CO[C@H]1CC2=CC(=O)C(=O)CC2=N1	238404042	573463754	/nfs/dbraw/zinc/46/37/54/573463754.db2.gz	OJIOTDRVEAXGNQ-VIFPVBQESA-N	0	0	179.175	0.755	10	30		ACEERN
C=C[C@H]1O[C@@H](O)C=CC1=O	138797325	573463883	/nfs/dbraw/zinc/46/38/83/573463883.db2.gz	DOPQQIPMCNGZMM-RNFRBKRXSA-N	0	0	140.138	0.015	10	30		ACEERN
Nc1cccc2cnc(CC=O)n12	258036647	573463964	/nfs/dbraw/zinc/46/39/64/573463964.db2.gz	AYBLSNHSUKNIHZ-UHFFFAOYSA-N	0	0	175.191	0.658	10	30		ACEERN
C=C[C@H](NN)[C@H]1C[C@@H]1OC	689956756	573463998	/nfs/dbraw/zinc/46/39/98/573463998.db2.gz	UFWFGPRFDSCLSW-VQVTYTSYSA-N	0	0	142.202	0.039	10	30		ACEERN
CC[C@]1(C)CC(=O)N(CCC=O)O1	257814995	573464109	/nfs/dbraw/zinc/46/41/09/573464109.db2.gz	CRSVNUYXIPNXRG-SECBINFHSA-N	0	0	185.223	0.908	10	30		ACEERN
C=C[C@@H]1CCC(O)=C1C=O	224141801	573464118	/nfs/dbraw/zinc/46/41/18/573464118.db2.gz	MBIRVAKXPNSBCY-RNFRBKRXSA-N	0	0	138.166	0.967	10	30		ACEERN
COc1cnc(CC#N)c(O)c1	238403985	573464252	/nfs/dbraw/zinc/46/42/52/573464252.db2.gz	STFPFNNHFSGGDI-UHFFFAOYSA-N	0	0	164.164	0.862	10	30		ACEERN
COCCOC[C@H](O)C1(C#N)CCC1	308592525	573467021	/nfs/dbraw/zinc/46/70/21/573467021.db2.gz	PQPBRXONTUTUIY-VIFPVBQESA-N	0	0	199.250	0.704	10	30		ACEERN
C=C[C@@H]1CCC(O)=C1C=O	224141915	573464375	/nfs/dbraw/zinc/46/43/75/573464375.db2.gz	MBIRVAKXPNSBCY-RQJHMYQMSA-N	0	0	138.166	0.967	10	30		ACEERN
CC(=O)/C=C\CO	78408228	573464417	/nfs/dbraw/zinc/46/44/17/573464417.db2.gz	XPFOROLZROZXCS-IHWYPQMZSA-N	0	0	100.117	0.124	10	30		ACEERN
C=C[C@H]1CCC(O)=C1C=O	224141855	573464428	/nfs/dbraw/zinc/46/44/28/573464428.db2.gz	MBIRVAKXPNSBCY-NKWVEPMBSA-N	0	0	138.166	0.967	10	30		ACEERN
CC(=O)C[C@@H]1CCCN1CC#N	86497617	573464477	/nfs/dbraw/zinc/46/44/77/573464477.db2.gz	QGCGJUUAVIZMDC-VIFPVBQESA-N	0	0	166.224	0.953	10	30		ACEERN
COCCOC[C@@H](O)C1(C#N)CCC1	308592524	573464485	/nfs/dbraw/zinc/46/44/85/573464485.db2.gz	PQPBRXONTUTUIY-SECBINFHSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C(CN(C)[C@@H]1CC[N@H+](C)C1)C(=O)[O-]	308592693	573464489	/nfs/dbraw/zinc/46/44/89/573464489.db2.gz	WLXIDGOPSVLVSZ-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C[C@@H](O)O[C@@H](C)CC=O	238404997	573464528	/nfs/dbraw/zinc/46/45/28/573464528.db2.gz	BYMAPNDBJCXHBB-WDSKDSINSA-N	0	0	132.159	0.319	10	30		ACEERN
C=CCOC(=O)N(CC#N)[C@@H](C)CO	308592627	573464555	/nfs/dbraw/zinc/46/45/55/573464555.db2.gz	PUMCQHSZGGMRDW-QMMMGPOBSA-N	0	0	198.222	0.515	10	30		ACEERN
COC1=CC2=CC=NC2=CC1=O	238405066	573464630	/nfs/dbraw/zinc/46/46/30/573464630.db2.gz	CGECZISANZOZFH-UHFFFAOYSA-N	0	0	161.160	0.994	10	30		ACEERN
C[C@H](C#N)OCCn1cnc(C#N)n1	308592533	573464679	/nfs/dbraw/zinc/46/46/79/573464679.db2.gz	PQZKEZVQRJOTSR-SSDOTTSWSA-N	0	0	191.194	0.078	10	30		ACEERN
C=C[C@H]1O[C@H](O)C=CC1=O	138797394	573464710	/nfs/dbraw/zinc/46/47/10/573464710.db2.gz	DOPQQIPMCNGZMM-RQJHMYQMSA-N	0	0	140.138	0.015	10	30		ACEERN
C[C@H](C#N)[C@H]1COCCN1C	259461417	573464960	/nfs/dbraw/zinc/46/49/60/573464960.db2.gz	ADDUTLQSBRMMRH-HTQZYQBOSA-N	0	0	154.213	0.477	10	30		ACEERN
CC[N@@H+]1CCC[C@H](C#CC(=O)[O-])C1	258034435	573464717	/nfs/dbraw/zinc/46/47/17/573464717.db2.gz	CEMWMRISENALTC-SECBINFHSA-N	0	0	181.235	0.806	10	30		ACEERN
O=C[C@H]1CSCC12OCCO2	138805091	573464796	/nfs/dbraw/zinc/46/47/96/573464796.db2.gz	IBMGMNXVDFHEBZ-LURJTMIESA-N	0	0	174.221	0.291	10	30		ACEERN
COC(=O)CC1=CC(=O)CC1	107269309	573464860	/nfs/dbraw/zinc/46/48/60/573464860.db2.gz	UVOJYKVDHPMWFN-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
C[C@H](CC#N)NC(C)(C)C(N)=O	40675053	573465366	/nfs/dbraw/zinc/46/53/66/573465366.db2.gz	OBHOBTVYKMEZAB-ZCFIWIBFSA-N	0	0	169.228	0.142	10	30		ACEERN
CC[N@@H+]1CCC[C@@H](C#CC(=O)[O-])C1	258034437	573465334	/nfs/dbraw/zinc/46/53/34/573465334.db2.gz	CEMWMRISENALTC-VIFPVBQESA-N	0	0	181.235	0.806	10	30		ACEERN
Cc1cnc(C#N)nn1	259461404	573465346	/nfs/dbraw/zinc/46/53/46/573465346.db2.gz	ACVFAROXOVFOGF-UHFFFAOYSA-N	0	0	120.115	0.052	10	30		ACEERN
C[C@H](O)CCN1CCCC(=O)O1	257815831	573465610	/nfs/dbraw/zinc/46/56/10/573465610.db2.gz	DAESTMKBWRNZML-ZETCQYMHSA-N	0	0	173.212	0.311	10	30		ACEERN
C=C[C@H](C)[C@@H](CO)OC	238404578	573465621	/nfs/dbraw/zinc/46/56/21/573465621.db2.gz	UAWSSJWVDSZYPU-NKWVEPMBSA-N	0	0	130.187	0.816	10	30		ACEERN
C[C@H]1SCC/C1=N\NC(N)=S	235602466	573465633	/nfs/dbraw/zinc/46/56/33/573465633.db2.gz	LDPJFSKXJXMRTG-HZOQHOJKSA-N	0	0	189.309	0.701	10	30		ACEERN
C=C[C@H](NN)[C@@H]1C[C@@H]1OC	689956748	573465657	/nfs/dbraw/zinc/46/56/57/573465657.db2.gz	UFWFGPRFDSCLSW-ACZMJKKPSA-N	0	0	142.202	0.039	10	30		ACEERN
CC(C)(O)C#CCCC=O	224140928	573465716	/nfs/dbraw/zinc/46/57/16/573465716.db2.gz	IGSHQWJFJPLMLH-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
C[C@@H]1OC(=O)C2=C(O)C=CC[C@H]21	238404705	573465789	/nfs/dbraw/zinc/46/57/89/573465789.db2.gz	HWXFBCSFTUZCLZ-VMHSAVOQSA-N	0	0	166.176	0.693	10	30		ACEERN
C#CC[C@H](C#C)CCO	34598866	573465869	/nfs/dbraw/zinc/46/58/69/573465869.db2.gz	SGJPNUIGFRZNBC-QMMMGPOBSA-N	0	0	122.167	0.642	10	30		ACEERN
C=CCSC[C@@H](CO)OC	238404306	573465960	/nfs/dbraw/zinc/46/59/60/573465960.db2.gz	GDFUWUPSAXJJFV-SSDOTTSWSA-N	0	0	162.254	0.913	10	30		ACEERN
C=CC[C@@H](O)[C@@H](C)O	34566539	573466002	/nfs/dbraw/zinc/46/60/02/573466002.db2.gz	YWBQIXHJSPEYDQ-PHDIDXHHSA-N	0	0	116.160	0.304	10	30		ACEERN
O=C([O-])[C@H](CS)[C@H]1CC[NH2+]C1	258035579	573466125	/nfs/dbraw/zinc/46/61/25/573466125.db2.gz	GTEAIZWFXVFPRO-NTSWFWBYSA-N	0	0	175.253	0.227	10	30		ACEERN
C[C@H](C#N)[C@@H]1COCCN1C	259461421	573466307	/nfs/dbraw/zinc/46/63/07/573466307.db2.gz	ADDUTLQSBRMMRH-SFYZADRCSA-N	0	0	154.213	0.477	10	30		ACEERN
N#CCc1nc([C@H]2CCOC2)no1	236240248	573466321	/nfs/dbraw/zinc/46/63/21/573466321.db2.gz	MCCODHRNRBEUES-LURJTMIESA-N	0	0	179.179	0.640	10	30		ACEERN
C=C1[C@H]2C[C@](N)(C#N)C[C@@H]12	259461292	573466332	/nfs/dbraw/zinc/46/63/32/573466332.db2.gz	AAQLIBQBXOWWIJ-RNLVFQAGSA-N	0	0	134.182	0.803	10	30		ACEERN
C[C@@H](C=O)[N-]C(=O)C(F)(F)F	142693078	573466473	/nfs/dbraw/zinc/46/64/73/573466473.db2.gz	DSWUJEOJRVGAOW-VKHMYHEASA-N	0	0	169.102	0.252	10	30		ACEERN
CCOC(=O)C1(C#N)CC(=O)C1	86501606	573466488	/nfs/dbraw/zinc/46/64/88/573466488.db2.gz	LQYBHNMIESHFCT-UHFFFAOYSA-N	0	0	167.164	0.422	10	30		ACEERN
C=C(CN(C)[C@H]1CC[N@H+](C)C1)C(=O)[O-]	308592694	573466576	/nfs/dbraw/zinc/46/65/76/573466576.db2.gz	WLXIDGOPSVLVSZ-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C[C@@H]1C=C[C@H](O)C[C@@H]1C=O	238404684	573466615	/nfs/dbraw/zinc/46/66/15/573466615.db2.gz	QEMMIRMKEYWCML-PRJMDXOYSA-N	0	0	140.182	0.758	10	30		ACEERN
C#CCONCc1nc(C)ccc1O	308592426	573466646	/nfs/dbraw/zinc/46/66/46/573466646.db2.gz	WGWOUBUZCZRSKL-UHFFFAOYSA-N	0	0	192.218	0.750	10	30		ACEERN
CC[C@H](CC#N)NC(C)(C)C(N)=O	40675003	573466865	/nfs/dbraw/zinc/46/68/65/573466865.db2.gz	XDZJMYJKWYSGIM-SSDOTTSWSA-N	0	0	183.255	0.532	10	30		ACEERN
O=C1C=CC([N+](=O)[O-])=CC1=CNO	135675849	573470938	/nfs/dbraw/zinc/47/09/38/573470938.db2.gz	XGCKJLLRJPAMBJ-SNAWJCMRSA-N	0	0	182.135	0.149	10	30		ACEERN
N#CCCCc1ncon1	259465596	573471018	/nfs/dbraw/zinc/47/10/18/573471018.db2.gz	ARCAGCIKGCSTER-UHFFFAOYSA-N	0	0	137.142	0.916	10	30		ACEERN
Cc1nc(C#N)nc2occ(N)c12	259463390	573471066	/nfs/dbraw/zinc/47/10/66/573471066.db2.gz	XWZOOAJCVROUBP-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
C#CCNC(=O)[C@@H](C)CC=C	238408964	573471092	/nfs/dbraw/zinc/47/10/92/573471092.db2.gz	YTBAAGLDFLWFHQ-QMMMGPOBSA-N	0	0	151.209	0.948	10	30		ACEERN
C=C[C@H](O)[C@@H](O)[C@@H](O)c1ccccc1	308583070	573471105	/nfs/dbraw/zinc/47/11/05/573471105.db2.gz	KUYBENQUYDMLFZ-GARJFASQSA-N	0	0	194.230	0.628	10	30		ACEERN
N#Cc1ccc(N2C[C@@H](O)CO2)cn1	306632430	573471106	/nfs/dbraw/zinc/47/11/06/573471106.db2.gz	BPJQVWPKHSFGHA-SECBINFHSA-N	0	0	191.190	0.066	10	30		ACEERN
C#CCN(CC)C(=O)N[C@@H](C)CO	308391138	573471114	/nfs/dbraw/zinc/47/11/14/573471114.db2.gz	ZOKKZBRUVHBGNZ-QMMMGPOBSA-N	0	0	184.239	0.032	10	30		ACEERN
Cc1ccn(C)c1[C@H](N)C#N	259465607	573471125	/nfs/dbraw/zinc/47/11/25/573471125.db2.gz	ARKSUEVLEDTSPA-SSDOTTSWSA-N	0	0	149.197	0.857	10	30		ACEERN
COC(=O)N(C)C1=CC(=O)C1	238405724	573471127	/nfs/dbraw/zinc/47/11/27/573471127.db2.gz	DBQSPFCFWKLJBL-UHFFFAOYSA-N	0	0	155.153	0.541	10	30		ACEERN
Cc1ncc([C@@H](N)C#N)o1	259462581	573471232	/nfs/dbraw/zinc/47/12/32/573471232.db2.gz	AFEFDTUMBFWFJZ-YFKPBYRVSA-N	0	0	137.142	0.506	10	30		ACEERN
N#Cc1nc(NN)n2c1CCCC2	259462648	573471152	/nfs/dbraw/zinc/47/11/52/573471152.db2.gz	NMTQBVORHDJOTB-UHFFFAOYSA-N	0	0	177.211	0.377	10	30		ACEERN
COCCNN=C(C)c1ncc[nH]1	308391185	573471180	/nfs/dbraw/zinc/47/11/80/573471180.db2.gz	ZQGUOECPURHRSC-UHFFFAOYSA-N	0	0	182.227	0.370	10	30		ACEERN
Cc1ncc([C@H](N)C#N)o1	259462577	573471182	/nfs/dbraw/zinc/47/11/82/573471182.db2.gz	AFEFDTUMBFWFJZ-RXMQYKEDSA-N	0	0	137.142	0.506	10	30		ACEERN
C#CCCC[C@H](O)[C@@H](C)C(=O)OC	213184474	573471197	/nfs/dbraw/zinc/47/11/97/573471197.db2.gz	LIMIMXSIKOFOGJ-BDAKNGLRSA-N	0	0	184.235	0.960	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)C[C@H](C)[C@@H]1C	308593977	573476428	/nfs/dbraw/zinc/47/64/28/573476428.db2.gz	XIFWBPCVDCSECY-ATZCPNFKSA-N	0	0	195.262	0.797	10	30		ACEERN
N#CCc1nc(-c2ccncn2)no1	236240729	573471332	/nfs/dbraw/zinc/47/13/32/573471332.db2.gz	DNMWSNZOQKLJMR-UHFFFAOYSA-N	0	0	187.162	0.593	10	30		ACEERN
C#C[C@@](C)(OC)[C@@H](C)O	238409952	573471348	/nfs/dbraw/zinc/47/13/48/573471348.db2.gz	OKBODYZYBISMPX-RNFRBKRXSA-N	0	0	128.171	0.406	10	30		ACEERN
C[C@@](N)(C#N)[C@H](O)c1ccccc1	238408861	573471362	/nfs/dbraw/zinc/47/13/62/573471362.db2.gz	PYCAFNDDFKXSIU-NXEZZACHSA-N	0	0	176.219	0.961	10	30		ACEERN
C=CCC(=O)N1C[C@H](OC)C[C@H]1CO	308593152	573471386	/nfs/dbraw/zinc/47/13/86/573471386.db2.gz	WVGHYGGBGKWMAK-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCC(=O)N1C[C@@H](OC)C[C@@H]1CO	308593150	573471400	/nfs/dbraw/zinc/47/14/00/573471400.db2.gz	WVGHYGGBGKWMAK-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
CCN1CCSC[C@@H]1C#N	259462824	573471404	/nfs/dbraw/zinc/47/14/04/573471404.db2.gz	AIEKMOCQWDUFHD-ZETCQYMHSA-N	0	0	156.254	0.947	10	30		ACEERN
N#Cc1cc(C=O)no1	259462637	573471408	/nfs/dbraw/zinc/47/14/08/573471408.db2.gz	AFRQESYNJKSPDH-UHFFFAOYSA-N	0	0	122.083	0.359	10	30		ACEERN
C=CC[C@H](C)[C@H]1O[C@@H]1CO	238409962	573471422	/nfs/dbraw/zinc/47/14/22/573471422.db2.gz	KQLIGLNXOWSCGH-XLPZGREQSA-N	0	0	142.198	0.958	10	30		ACEERN
CC[C@@H]1O[C@H](O)C=C(Cl)C1=O	78419890	573471438	/nfs/dbraw/zinc/47/14/38/573471438.db2.gz	IBSOWVDZAXZPTI-WDSKDSINSA-N	0	0	176.599	0.805	10	30		ACEERN
Cc1cc(OCCO)nc(C)c1C#N	306638042	573471449	/nfs/dbraw/zinc/47/14/49/573471449.db2.gz	GBMAKYJVEOAYLN-UHFFFAOYSA-N	0	0	192.218	0.941	10	30		ACEERN
[NH3+]CC#CC(=O)N1CC(CC2CC2)C1	717443816	573471466	/nfs/dbraw/zinc/47/14/66/573471466.db2.gz	MJMDPYVRMOKNIA-UHFFFAOYSA-N	0	0	192.262	0.207	10	30		ACEERN
C[C@@H]1CC[C@@H](CO)CN1C(=O)CC#N	688725146	573471489	/nfs/dbraw/zinc/47/14/89/573471489.db2.gz	NVUHJZRBXHVKEX-RKDXNWHRSA-N	0	0	196.250	0.519	10	30		ACEERN
Cc1ccc(CCNC(=O)C#N)o1	258663334	573471558	/nfs/dbraw/zinc/47/15/58/573471558.db2.gz	IOICFQCXPZGQFV-UHFFFAOYSA-N	0	0	178.191	0.770	10	30		ACEERN
C=C(C)[C@@H](CO)NC1(C(=O)OC)CC1	308584604	573471566	/nfs/dbraw/zinc/47/15/66/573471566.db2.gz	HVMIUMXHGKOSPR-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
CCN1CCSC[C@H]1C#N	259462823	573471615	/nfs/dbraw/zinc/47/16/15/573471615.db2.gz	AIEKMOCQWDUFHD-SSDOTTSWSA-N	0	0	156.254	0.947	10	30		ACEERN
CC(C#N)=C1CC(=O)NC(=O)N1	107283812	573471635	/nfs/dbraw/zinc/47/16/35/573471635.db2.gz	NFDOZMNVHFGBKF-BYPYZUCNSA-N	0	0	165.152	0.515	10	30		ACEERN
CC(=O)C(=O)C(C)O	223093326	573471695	/nfs/dbraw/zinc/47/16/95/573471695.db2.gz	OOVKEQKVRDQDFS-HWKANZROSA-N	0	0	116.116	0.923	10	30		ACEERN
N#Cc1cc([C@@H](N)c2ccco2)[nH]n1	259462996	573471698	/nfs/dbraw/zinc/47/16/98/573471698.db2.gz	LZVIFTXRPLNLSI-SECBINFHSA-N	0	0	188.190	0.922	10	30		ACEERN
Cc1ccn(C)c1[C@@H](N)C#N	259465609	573471746	/nfs/dbraw/zinc/47/17/46/573471746.db2.gz	ARKSUEVLEDTSPA-ZETCQYMHSA-N	0	0	149.197	0.857	10	30		ACEERN
O=C[C@]1(F)CCCS(=O)(=O)CC1	257818281	573476452	/nfs/dbraw/zinc/47/64/52/573476452.db2.gz	FAWOTKNPDRNUPF-ZETCQYMHSA-N	0	0	194.227	0.492	10	30		ACEERN
CC1=CC(=O)[C@H](C)CS1(=O)=O	238413634	573476531	/nfs/dbraw/zinc/47/65/31/573476531.db2.gz	MQQVKVYSBPMSQX-RXMQYKEDSA-N	0	0	174.221	0.524	10	30		ACEERN
C[C@@H](C#N)c1cc(N)nc(=O)[nH]1	107287079	573476567	/nfs/dbraw/zinc/47/65/67/573476567.db2.gz	HXRWOVIZQNMZIY-BYPYZUCNSA-N	0	0	164.168	0.391	10	30		ACEERN
CN1C(=O)OCC[C@@H]1C#N	259466735	573479097	/nfs/dbraw/zinc/47/90/97/573479097.db2.gz	XOJVQFBWJBUCNO-RXMQYKEDSA-N	0	0	140.142	0.351	10	30		ACEERN
C=C=CC#C[C@@H](C)O	238411907	573475969	/nfs/dbraw/zinc/47/59/69/573475969.db2.gz	ZWZGFAZTHJBXQL-SSDOTTSWSA-N	0	0	108.140	0.712	10	30		ACEERN
N#C[C@]1(N)CCN(C[C@H]2CCCO2)C1	259467127	573476000	/nfs/dbraw/zinc/47/60/00/573476000.db2.gz	QNBHZMSHKMNGFK-NXEZZACHSA-N	0	0	195.266	0.092	10	30		ACEERN
N#Cc1cc2n(c1)CCS2(=O)=O	75086021	573476055	/nfs/dbraw/zinc/47/60/55/573476055.db2.gz	KHVAOXHJBWGONQ-UHFFFAOYSA-N	0	0	182.204	0.147	10	30		ACEERN
Cc1onc2c1CCN[C@@H]2C#N	259466827	573476084	/nfs/dbraw/zinc/47/60/84/573476084.db2.gz	ATNDEXVKWKHJEO-SSDOTTSWSA-N	0	0	163.180	0.693	10	30		ACEERN
COCCS[C@H](C#N)COC	393525977	573476107	/nfs/dbraw/zinc/47/61/07/573476107.db2.gz	DTYSWTGSINVVJS-SSDOTTSWSA-N	0	0	175.253	0.905	10	30		ACEERN
C[C@H](C#N)c1cc(=O)[nH]cn1	107283656	573476180	/nfs/dbraw/zinc/47/61/80/573476180.db2.gz	NINPMOCIUYPIQX-RXMQYKEDSA-N	0	0	149.153	0.809	10	30		ACEERN
Cc1nc(N)cc([C@@H](C)C#N)n1	107286744	573479979	/nfs/dbraw/zinc/47/99/79/573479979.db2.gz	UTVATDHWMPAGPE-YFKPBYRVSA-N	0	0	162.196	0.994	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@H]1CCO1	308392112	573476318	/nfs/dbraw/zinc/47/63/18/573476318.db2.gz	BMWXVAQLFYBSKR-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
CCCN(CC#N)Cn1cnnc1	308392283	573476367	/nfs/dbraw/zinc/47/63/67/573476367.db2.gz	BPPQSIUHPMJQBG-UHFFFAOYSA-N	0	0	179.227	0.471	10	30		ACEERN
C[C@@]1(C2CC2)CC(=O)N(CC=O)O1	257818383	573476388	/nfs/dbraw/zinc/47/63/88/573476388.db2.gz	DYCRRKORSOWBOS-VIFPVBQESA-N	0	0	183.207	0.518	10	30		ACEERN
C=CCN1CC[C@H](C#N)OC1=O	259466725	573477390	/nfs/dbraw/zinc/47/73/90/573477390.db2.gz	XOFMCFCCQSMWMY-SSDOTTSWSA-N	0	0	166.180	0.907	10	30		ACEERN
C[C@H](C=O)CN1CN(C)C(=O)N(C)C1	238414033	573476607	/nfs/dbraw/zinc/47/66/07/573476607.db2.gz	DQICAJHLLRKGLH-QMMMGPOBSA-N	0	0	199.254	0.036	10	30		ACEERN
N#C[C@H]1CCCc2nncn21	259468004	573479980	/nfs/dbraw/zinc/47/99/80/573479980.db2.gz	AYDPUCRVPBVWIP-ZCFIWIBFSA-N	0	0	148.169	0.679	10	30		ACEERN
CC1=C(C)[C@H]2C(=O)OC[C@@H]2C1=O	223097910	573476660	/nfs/dbraw/zinc/47/66/60/573476660.db2.gz	JWRKRFZYNNBFNA-NKWVEPMBSA-N	0	0	166.176	0.695	10	30		ACEERN
N#CCc1cc(N)c(N)o1	259468103	573476662	/nfs/dbraw/zinc/47/66/62/573476662.db2.gz	AZFOHZKYUGHOOA-UHFFFAOYSA-N	0	0	137.142	0.510	10	30		ACEERN
N#Cc1cc2ncnnc2cn1	259467045	573476689	/nfs/dbraw/zinc/47/66/89/573476689.db2.gz	AYAAEROIZPMXJN-UHFFFAOYSA-N	0	0	157.136	0.291	10	30		ACEERN
CNC(=O)[C@H](N[C@H](C)CC#N)C(C)C	308594385	573476733	/nfs/dbraw/zinc/47/67/33/573476733.db2.gz	LTCLMDBMOQKQCE-RKDXNWHRSA-N	0	0	197.282	0.649	10	30		ACEERN
C#CCONC(=O)/C=C\c1ccco1	308594252	573476759	/nfs/dbraw/zinc/47/67/59/573476759.db2.gz	XNPXIIZYHDHJRC-WAYWQWQTSA-N	0	0	191.186	0.974	10	30		ACEERN
C[C@@H](CCC#N)[C@@H]1NC(=O)NC1=O	238413963	573476816	/nfs/dbraw/zinc/47/68/16/573476816.db2.gz	KJKDGAQVCZGZHO-WDSKDSINSA-N	0	0	181.195	0.134	10	30		ACEERN
N#C[C@@]1(N)CCN(C[C@@H]2CCCO2)C1	259467129	573476833	/nfs/dbraw/zinc/47/68/33/573476833.db2.gz	QNBHZMSHKMNGFK-UWVGGRQHSA-N	0	0	195.266	0.092	10	30		ACEERN
C=CC[C@@H](O)C#C[C@@H](C)O	238413330	573477651	/nfs/dbraw/zinc/47/76/51/573477651.db2.gz	NKKFHRFQIUJVLD-HTQZYQBOSA-N	0	0	140.182	0.308	10	30		ACEERN
C[C@H](C#N)c1cc(N)nc(=O)[nH]1	107287082	573476950	/nfs/dbraw/zinc/47/69/50/573476950.db2.gz	HXRWOVIZQNMZIY-SCSAIBSYSA-N	0	0	164.168	0.391	10	30		ACEERN
C[C@@H](O)C#C[C@H](O)c1ccoc1	238413447	573476958	/nfs/dbraw/zinc/47/69/58/573476958.db2.gz	JPTWIRPVUDPGJZ-APPZFPTMSA-N	0	0	166.176	0.697	10	30		ACEERN
C[C@@H]1OC[C@@H]2C[C@]12C=O	238414050	573476965	/nfs/dbraw/zinc/47/69/65/573476965.db2.gz	NROKWIUEKLOBOL-ACZMJKKPSA-N	0	0	126.155	0.610	10	30		ACEERN
CNC(=O)[C@@H](N[C@H](C)CC#N)C(C)C	308594381	573476973	/nfs/dbraw/zinc/47/69/73/573476973.db2.gz	LTCLMDBMOQKQCE-BDAKNGLRSA-N	0	0	197.282	0.649	10	30		ACEERN
C#CCONCc1cncn1C1CC1	308594015	573477010	/nfs/dbraw/zinc/47/70/10/573477010.db2.gz	XITHTZBYSYZXTI-UHFFFAOYSA-N	0	0	191.234	0.872	10	30		ACEERN
C[C@@H]1CCC[C@]1(C#N)NCCO	83393541	573477042	/nfs/dbraw/zinc/47/70/42/573477042.db2.gz	WLZLOBAWRQBXSO-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
C#CCONC(=O)/C=C/c1ccco1	308594251	573477136	/nfs/dbraw/zinc/47/71/36/573477136.db2.gz	XNPXIIZYHDHJRC-AATRIKPKSA-N	0	0	191.186	0.974	10	30		ACEERN
C#Cc1ccc([C@](C)([NH3+])C(=O)[O-])cc1	238413617	573477165	/nfs/dbraw/zinc/47/71/65/573477165.db2.gz	PXYRKANCJYRNJR-NSHDSACASA-N	0	0	189.214	0.926	10	30		ACEERN
CNC(=O)[C@H](N[C@@H](C)CC#N)C(C)C	308594382	573477168	/nfs/dbraw/zinc/47/71/68/573477168.db2.gz	LTCLMDBMOQKQCE-DTWKUNHWSA-N	0	0	197.282	0.649	10	30		ACEERN
COCCS[C@@H](C#N)COC	393525979	573477205	/nfs/dbraw/zinc/47/72/05/573477205.db2.gz	DTYSWTGSINVVJS-ZETCQYMHSA-N	0	0	175.253	0.905	10	30		ACEERN
COCC1=CC(=O)CC1	86528371	573477417	/nfs/dbraw/zinc/47/74/17/573477417.db2.gz	ZDCAWOOZYHUCBE-UHFFFAOYSA-N	0	0	126.155	0.922	10	30		ACEERN
C[C@@H](O)C#C[C@H](O)Cc1ccccc1	238413346	573477421	/nfs/dbraw/zinc/47/74/21/573477421.db2.gz	QTAIPQFQYVTFIW-PWSUYJOCSA-N	0	0	190.242	0.974	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)C[C@@H](C)[C@H]1C	308593980	573477582	/nfs/dbraw/zinc/47/75/82/573477582.db2.gz	XIFWBPCVDCSECY-FXPVBKGRSA-N	0	0	195.262	0.797	10	30		ACEERN
C[C@@H](O)C#C[C@H](O)C(C)(C)C	238413297	573477933	/nfs/dbraw/zinc/47/79/33/573477933.db2.gz	HJVFVOBZTHRBBG-SFYZADRCSA-N	0	0	156.225	0.778	10	30		ACEERN
C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@@H]2O[C@@H]12	308585020	573478046	/nfs/dbraw/zinc/47/80/46/573478046.db2.gz	LTZSTGONUVZIKC-ODHVRURNSA-N	0	0	196.202	0.172	10	30		ACEERN
Cc1cc(CC#N)nc(N)n1	107289628	573478048	/nfs/dbraw/zinc/47/80/48/573478048.db2.gz	GSGDXOHPFPJPTH-UHFFFAOYSA-N	0	0	148.169	0.433	10	30		ACEERN
N#C[C@]1(N)CCN(C[C@@H]2CCCO2)C1	259468795	573478051	/nfs/dbraw/zinc/47/80/51/573478051.db2.gz	QNBHZMSHKMNGFK-VHSXEESVSA-N	0	0	195.266	0.092	10	30		ACEERN
C[C@@]12CC(=O)C(=O)[C@H]1CCC2=O	238414570	573478062	/nfs/dbraw/zinc/47/80/62/573478062.db2.gz	KCQQFPGWLHGBMA-MLUIRONXSA-N	0	0	166.176	0.996	10	30		ACEERN
C[C@@H](CCC#N)[C@H]1NC(=O)NC1=O	238414007	573478067	/nfs/dbraw/zinc/47/80/67/573478067.db2.gz	KJKDGAQVCZGZHO-NTSWFWBYSA-N	0	0	181.195	0.134	10	30		ACEERN
CC1=C(C)[C@H]2C(=O)OC[C@H]2C1=O	223097969	573478088	/nfs/dbraw/zinc/47/80/88/573478088.db2.gz	JWRKRFZYNNBFNA-RNFRBKRXSA-N	0	0	166.176	0.695	10	30		ACEERN
CNC(=O)[C@@H](N[C@@H](C)CC#N)C(C)C	308594383	573478125	/nfs/dbraw/zinc/47/81/25/573478125.db2.gz	LTCLMDBMOQKQCE-IUCAKERBSA-N	0	0	197.282	0.649	10	30		ACEERN
COc1cnc2c(C#N)c[nH]c2n1	75085681	573478362	/nfs/dbraw/zinc/47/83/62/573478362.db2.gz	XNNXEGNYACGYGE-UHFFFAOYSA-N	0	0	174.163	0.838	10	30		ACEERN
CCC1(O)CN(C[C@@H](C#N)C2CC2)C1	397249414	573478363	/nfs/dbraw/zinc/47/83/63/573478363.db2.gz	CAIALZYKNSEPLG-SNVBAGLBSA-N	0	0	194.278	0.993	10	30		ACEERN
C[C@@H]1CC[C@]2(C(N)=O)O[C@@H]2C1	238413500	573478422	/nfs/dbraw/zinc/47/84/22/573478422.db2.gz	GEVDEPPDCXFIRL-JKMUOGBPSA-N	0	0	155.197	0.429	10	30		ACEERN
CC[C@H](CC#N)NC(=O)[C@H]1CCO1	308392110	573478461	/nfs/dbraw/zinc/47/84/61/573478461.db2.gz	BMWXVAQLFYBSKR-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
CC[C@H](CC#N)NC(=O)[C@@H]1CCO1	308392114	573478529	/nfs/dbraw/zinc/47/85/29/573478529.db2.gz	BMWXVAQLFYBSKR-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
CC(C)[C@@H]1CN(CC#N)C(=O)N1C	259466687	573478586	/nfs/dbraw/zinc/47/85/86/573478586.db2.gz	NRAMVQUSFKDRQS-QMMMGPOBSA-N	0	0	181.239	0.902	10	30		ACEERN
C[C@@]12CC(=O)C(=O)[C@@H]1CCC2=O	238414541	573478690	/nfs/dbraw/zinc/47/86/90/573478690.db2.gz	KCQQFPGWLHGBMA-SSDLBLMSSA-N	0	0	166.176	0.996	10	30		ACEERN
C[C@H]1OCC[C@@H]1S(=O)(=O)CC#N	235604253	573479025	/nfs/dbraw/zinc/47/90/25/573479025.db2.gz	BFNJPUBGYOGZMJ-RQJHMYQMSA-N	0	0	189.236	0.102	10	30		ACEERN
C[C@@H](O)C#C/C=C/CCCO	238413691	573478800	/nfs/dbraw/zinc/47/88/00/573478800.db2.gz	DKNPSEYHBXNGHX-GKQMSVHHSA-N	0	0	154.209	0.699	10	30		ACEERN
Cc1nc(N)cc(CC#N)n1	107286695	573478821	/nfs/dbraw/zinc/47/88/21/573478821.db2.gz	CLNUEJRBDCXXBP-UHFFFAOYSA-N	0	0	148.169	0.433	10	30		ACEERN
C[C@@H](O)C#C/C=C1/OCO[C@@H]1C	238413606	573478885	/nfs/dbraw/zinc/47/88/85/573478885.db2.gz	ONGZEBLTPGZYQN-SGTXXOIZSA-N	0	0	168.192	0.647	10	30		ACEERN
Cc1cc([C@H](C)C#N)nc(N)n1	107289662	573478923	/nfs/dbraw/zinc/47/89/23/573478923.db2.gz	WXRXSVNYIFWGCN-RXMQYKEDSA-N	0	0	162.196	0.994	10	30		ACEERN
CC(C)[C@H]1CN(CC#N)C(=O)N1C	259466684	573480480	/nfs/dbraw/zinc/48/04/80/573480480.db2.gz	NRAMVQUSFKDRQS-MRVPVSSYSA-N	0	0	181.239	0.902	10	30		ACEERN
CC(C)[C@@]1(C)CC(=O)N(CC=O)N1	257819600	573480483	/nfs/dbraw/zinc/48/04/83/573480483.db2.gz	FJCWFSVECCAKNI-SECBINFHSA-N	0	0	184.239	0.337	10	30		ACEERN
Cc1nc(=O)[nH]c(CC#N)c1C	107290048	573480051	/nfs/dbraw/zinc/48/00/51/573480051.db2.gz	AQMQZOSFELJUKT-UHFFFAOYSA-N	0	0	163.180	0.865	10	30		ACEERN
C[C@@H](O)C#Cc1cccc(CO)c1	238414068	573480285	/nfs/dbraw/zinc/48/02/85/573480285.db2.gz	BZFFMIWPZZPMGR-SECBINFHSA-N	0	0	176.215	0.911	10	30		ACEERN
Cc1nc(N)nc(CC#N)c1C	107290099	573480326	/nfs/dbraw/zinc/48/03/26/573480326.db2.gz	AFSBUBHCMAUVOG-UHFFFAOYSA-N	0	0	162.196	0.742	10	30		ACEERN
C=C[C@@H](O)[C@H](C)C#N	238413385	573480410	/nfs/dbraw/zinc/48/04/10/573480410.db2.gz	ODKCFMMRYVZBNS-PHDIDXHHSA-N	0	0	111.144	0.693	10	30		ACEERN
CC(=O)CCC1=NOC(=O)[C@@H]1C	107285482	573480418	/nfs/dbraw/zinc/48/04/18/573480418.db2.gz	YPPZSLWIQKTBCK-ZCFIWIBFSA-N	0	0	169.180	0.905	10	30		ACEERN
CN(C(=O)CCC#N)C1CCOCC1	258677105	573481450	/nfs/dbraw/zinc/48/14/50/573481450.db2.gz	KINNOLRRATWUGS-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CN(C(=O)CS)c1cc[nH]c1	258677394	573481902	/nfs/dbraw/zinc/48/19/02/573481902.db2.gz	KOFFSQNMWFKNSW-UHFFFAOYSA-N	0	0	170.237	0.907	10	30		ACEERN
CO[C@]1(C)NC(=O)C[C@]1(C)C#N	238414801	573481854	/nfs/dbraw/zinc/48/18/54/573481854.db2.gz	JZZBRHIMCHGZIM-SFYZADRCSA-N	0	0	168.196	0.399	10	30		ACEERN
N#CCc1[nH]nc2c1CCC2	107291144	573481906	/nfs/dbraw/zinc/48/19/06/573481906.db2.gz	GVBXMZDFZIHJHG-UHFFFAOYSA-N	0	0	147.181	0.964	10	30		ACEERN
CN[C@@H](C#N)c1cnn(C)c1C	86552279	573482019	/nfs/dbraw/zinc/48/20/19/573482019.db2.gz	WVTCMXJHSJMZQY-QMMMGPOBSA-N	0	0	164.212	0.513	10	30		ACEERN
C[C@H](C#N)c1cc(N)ncn1	107286410	573482038	/nfs/dbraw/zinc/48/20/38/573482038.db2.gz	HVKBSDBRRCCSDV-RXMQYKEDSA-N	0	0	148.169	0.686	10	30		ACEERN
Cc1nc(N)cc([C@H](C)C#N)n1	107286747	573482068	/nfs/dbraw/zinc/48/20/68/573482068.db2.gz	UTVATDHWMPAGPE-RXMQYKEDSA-N	0	0	162.196	0.994	10	30		ACEERN
N#Cc1ncc(N2CCC[C@H](O)C2)o1	259471363	573482283	/nfs/dbraw/zinc/48/22/83/573482283.db2.gz	ZBUNYIVQEZZVQK-ZETCQYMHSA-N	0	0	193.206	0.507	10	30		ACEERN
C=C([C@@H](C)O)C(C)(C)O	238415023	573482521	/nfs/dbraw/zinc/48/25/21/573482521.db2.gz	HAPFQVWOKWTBFT-ZCFIWIBFSA-N	0	0	130.187	0.694	10	30		ACEERN
C=C[C@@H]1CCC(=O)[C@]1(C)C(=O)NC	223112705	573482562	/nfs/dbraw/zinc/48/25/62/573482562.db2.gz	VCQQUEPLNMUIPJ-GMSGAONNSA-N	0	0	181.235	0.904	10	30		ACEERN
CN1CCC[C@H](O)[C@H]1CC#N	259469755	573482615	/nfs/dbraw/zinc/48/26/15/573482615.db2.gz	BDGDWPUUORVWFI-SFYZADRCSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CCN1C[C@@H](CCO)COC1=O	259468521	573482636	/nfs/dbraw/zinc/48/26/36/573482636.db2.gz	XTTYBOIRYVTISJ-MRVPVSSYSA-N	0	0	185.223	0.623	10	30		ACEERN
C[C@@H](C#N)N1C[C@@H](C)CS1(=O)=O	86549798	573482690	/nfs/dbraw/zinc/48/26/90/573482690.db2.gz	WYBIQBFFHODPKZ-RQJHMYQMSA-N	0	0	188.252	0.180	10	30		ACEERN
C=C[C@H]1CCC(=O)[C@]1(C)C(=O)NC	223112766	573482702	/nfs/dbraw/zinc/48/27/02/573482702.db2.gz	VCQQUEPLNMUIPJ-OIBJUYFYSA-N	0	0	181.235	0.904	10	30		ACEERN
CO[C@]1(C)OCC(=O)C=C1C	238415016	573482784	/nfs/dbraw/zinc/48/27/84/573482784.db2.gz	DRQWVHCMQNQLPE-MRVPVSSYSA-N	0	0	156.181	0.895	10	30		ACEERN
C[C@H]1CN(CCC#N)S(=O)(=O)C1	86549811	573482853	/nfs/dbraw/zinc/48/28/53/573482853.db2.gz	CVGHMMLPHLSZMA-ZETCQYMHSA-N	0	0	188.252	0.182	10	30		ACEERN
CC(C)[C@]1(C)CC(=O)N(CC=O)N1	257819603	573483450	/nfs/dbraw/zinc/48/34/50/573483450.db2.gz	FJCWFSVECCAKNI-VIFPVBQESA-N	0	0	184.239	0.337	10	30		ACEERN
CN[C@H](C#N)c1cnn(C)c1C	86552278	573483164	/nfs/dbraw/zinc/48/31/64/573483164.db2.gz	WVTCMXJHSJMZQY-MRVPVSSYSA-N	0	0	164.212	0.513	10	30		ACEERN
C#CCN[C@H](C#N)c1cnn(C)c1C	86552324	573483175	/nfs/dbraw/zinc/48/31/75/573483175.db2.gz	SKKSDTCBSRJTIU-SNVBAGLBSA-N	0	0	188.234	0.516	10	30		ACEERN
CN(CC(=O)CC#N)C1CCC1	259106479	573483194	/nfs/dbraw/zinc/48/31/94/573483194.db2.gz	AHKFTYMKZLWJPQ-UHFFFAOYSA-N	0	0	166.224	0.953	10	30		ACEERN
Cc1c([C@H](C#N)N(C)C)cnn1C	86552743	573483198	/nfs/dbraw/zinc/48/31/98/573483198.db2.gz	NBSPZOJQAOCUML-VIFPVBQESA-N	0	0	178.239	0.855	10	30		ACEERN
CC#CCC[C@H](NN)[C@@H]1C[C@@H]1OC	689962825	573483263	/nfs/dbraw/zinc/48/32/63/573483263.db2.gz	RIBVPTRSRHIDCC-GUBZILKMSA-N	0	0	182.267	0.657	10	30		ACEERN
C=C([C@@H](C)O)[S@@](C)=O	238415631	573483327	/nfs/dbraw/zinc/48/33/27/573483327.db2.gz	WHMKWZXXQXTXOY-SPGJFGJESA-N	0	0	134.200	0.259	10	30		ACEERN
N#Cc1cc2ccnnc2cn1	259469808	573484454	/nfs/dbraw/zinc/48/44/54/573484454.db2.gz	BFFWKMAJJKHMFY-UHFFFAOYSA-N	0	0	156.148	0.896	10	30		ACEERN
C=C(C)[C@H](C)C(=O)CO	238415293	573485003	/nfs/dbraw/zinc/48/50/03/573485003.db2.gz	DONSTOPCVFJIEG-LURJTMIESA-N	0	0	128.171	0.760	10	30		ACEERN
C[C@@H]1C[C@@H](C#N)N(C)C(=S)N1	238415499	573484556	/nfs/dbraw/zinc/48/45/56/573484556.db2.gz	WBXRHRHWHULGGQ-RITPCOANSA-N	0	0	169.253	0.477	10	30		ACEERN
Cc1c(C=O)cn(O)c1C#N	259470931	573484576	/nfs/dbraw/zinc/48/45/76/573484576.db2.gz	BJTBJHZPIHHKFR-UHFFFAOYSA-N	0	0	150.137	0.718	10	30		ACEERN
CN1CCc2cnc(C#N)nc21	259471158	573484659	/nfs/dbraw/zinc/48/46/59/573484659.db2.gz	BOPOUWNCEYICDC-UHFFFAOYSA-N	0	0	160.180	0.341	10	30		ACEERN
Cc1c([C@H](O)[C@H](C)C#N)cnn1C	86553421	573487350	/nfs/dbraw/zinc/48/73/50/573487350.db2.gz	NZTADWZIWMLWEL-HZGVNTEJSA-N	0	0	179.223	0.922	10	30		ACEERN
CN1CC=CC(=O)C1	143482389	573488895	/nfs/dbraw/zinc/48/88/95/573488895.db2.gz	AHNGZWCYXJWDCN-UHFFFAOYSA-N	0	0	111.144	0.057	10	30		ACEERN
CC(=O)/C=C/[C@@H]1O[C@H](C)OC[C@@H]1O	223118356	573489051	/nfs/dbraw/zinc/48/90/51/573489051.db2.gz	WIYYSJAEAYWKMV-ORDVQYNKSA-N	0	0	186.207	0.254	10	30		ACEERN
CC#CCC[C@H](NN)[C@H]1C[C@H]1OC	689962832	573486789	/nfs/dbraw/zinc/48/67/89/573486789.db2.gz	RIBVPTRSRHIDCC-KXUCPTDWSA-N	0	0	182.267	0.657	10	30		ACEERN
C[C@@H](O)Cn1cccc(C#N)c1=O	235229124	573486853	/nfs/dbraw/zinc/48/68/53/573486853.db2.gz	XGYBOYBOTIBMCM-SSDOTTSWSA-N	0	0	178.191	0.101	10	30		ACEERN
C=CCOCCNc1cnnn1CC	308593334	573486949	/nfs/dbraw/zinc/48/69/49/573486949.db2.gz	QISNLQQQXBXFBG-UHFFFAOYSA-N	0	0	196.254	0.913	10	30		ACEERN
C#CCC(=O)N1CC[C@@H]([C@H](C)O)C1	235606750	573487012	/nfs/dbraw/zinc/48/70/12/573487012.db2.gz	ABMLRCZBKISLIG-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
Cc1nc(C)c2[nH]nc(C#N)c2n1	259469660	573487036	/nfs/dbraw/zinc/48/70/36/573487036.db2.gz	PYZNLYNSZQGALV-UHFFFAOYSA-N	0	0	173.179	0.841	10	30		ACEERN
CN1c2ccc(O)cc2C[C@H]1C=O	258038691	573487059	/nfs/dbraw/zinc/48/70/59/573487059.db2.gz	KLMZSKHYQKIWOW-QMMMGPOBSA-N	0	0	177.203	0.952	10	30		ACEERN
CS(=O)(=O)C1=CC(=O)CCC1	238416395	573487188	/nfs/dbraw/zinc/48/71/88/573487188.db2.gz	VRFZANSHQWJOQD-UHFFFAOYSA-N	0	0	174.221	0.668	10	30		ACEERN
CN1CCC[C@H](O)[C@@H]1CC#N	259469757	573487213	/nfs/dbraw/zinc/48/72/13/573487213.db2.gz	BDGDWPUUORVWFI-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
CN1CCC[C@@H](O)[C@@H]1CC#N	259469753	573487311	/nfs/dbraw/zinc/48/73/11/573487311.db2.gz	BDGDWPUUORVWFI-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
N#CCn1ncc2[nH]ccc21	259470967	573487324	/nfs/dbraw/zinc/48/73/24/573487324.db2.gz	BKQCHRIQBRDJQS-UHFFFAOYSA-N	0	0	146.153	0.888	10	30		ACEERN
C[C@@H]1O[C@@H](CCCO)C=CC1=O	238416307	573487385	/nfs/dbraw/zinc/48/73/85/573487385.db2.gz	HYESDLMNGCUWHO-YUMQZZPRSA-N	0	0	170.208	0.672	10	30		ACEERN
COc1cc([C@@H](N)CC#N)c[nH]1	238416125	573487393	/nfs/dbraw/zinc/48/73/93/573487393.db2.gz	XRVHSAVADMBSMX-ZETCQYMHSA-N	0	0	165.196	0.937	10	30		ACEERN
Cc1c([C@H](O)[C@@H](C)C#N)cnn1C	86553419	573487395	/nfs/dbraw/zinc/48/73/95/573487395.db2.gz	NZTADWZIWMLWEL-IMTBSYHQSA-N	0	0	179.223	0.922	10	30		ACEERN
N#CC(=O)CCc1ccncn1	259470964	573487402	/nfs/dbraw/zinc/48/74/02/573487402.db2.gz	BKNFAKSZCLLSTA-UHFFFAOYSA-N	0	0	161.164	0.502	10	30		ACEERN
CN1c2ccc(O)cc2C[C@@H]1C=O	258038687	573487485	/nfs/dbraw/zinc/48/74/85/573487485.db2.gz	KLMZSKHYQKIWOW-MRVPVSSYSA-N	0	0	177.203	0.952	10	30		ACEERN
N#CCNCCc1ccc[nH]1	258680367	573487705	/nfs/dbraw/zinc/48/77/05/573487705.db2.gz	CHURAUNQLVXNKA-UHFFFAOYSA-N	0	0	149.197	0.670	10	30		ACEERN
C[C@@H](O)CNc1ccc(N)c(C#N)n1	235226545	573487788	/nfs/dbraw/zinc/48/77/88/573487788.db2.gz	SHGDGNNHCCQGHV-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
CCOC[C@H](C)OC(=O)CS	143320598	573487984	/nfs/dbraw/zinc/48/79/84/573487984.db2.gz	XYOCGVMZBUBGBU-LURJTMIESA-N	0	0	178.253	0.884	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@H]1CO1	197361240	573488137	/nfs/dbraw/zinc/48/81/37/573488137.db2.gz	UVDJGSNVSCUXCB-XVMARJQXSA-N	0	0	128.171	0.568	10	30		ACEERN
CC(=O)/C=C/[C@@H]1O[C@@H](C)OC[C@@H]1O	223118460	573488439	/nfs/dbraw/zinc/48/84/39/573488439.db2.gz	WIYYSJAEAYWKMV-YUBFUXFOSA-N	0	0	186.207	0.254	10	30		ACEERN
O=C1C=CC[C@H]2O[C@@H]12	143461052	573488447	/nfs/dbraw/zinc/48/84/47/573488447.db2.gz	LTUIIEOPXFBBDH-RITPCOANSA-N	0	0	110.112	0.283	10	30		ACEERN
CC1=C(NN(C)C)[C@H](C)CC1=O	238406565	573488720	/nfs/dbraw/zinc/48/87/20/573488720.db2.gz	PSUHNZZQSIYQKT-ZCFIWIBFSA-N	0	0	168.240	0.936	10	30		ACEERN
C=C[C@@H](C)ON[C@@H](C)c1cn(C)nn1	715848210	573488930	/nfs/dbraw/zinc/48/89/30/573488930.db2.gz	ACDMMMAWPYSLEH-SFYZADRCSA-N	0	0	196.254	0.972	10	30		ACEERN
O=C1C=C2CCC(=O)[C@H]2C1	258039721	573488944	/nfs/dbraw/zinc/48/89/44/573488944.db2.gz	QBCCFWVIZAFRFI-ZETCQYMHSA-N	0	0	136.150	0.865	10	30		ACEERN
C=C[C@H]1CC(=O)[C@H](C)O1	238416105	573489191	/nfs/dbraw/zinc/48/91/91/573489191.db2.gz	YVRJXEVGJYNOKD-WDSKDSINSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C1C[C@@]2(C)NC(=O)NC(=O)[C@H]12	238416483	573489234	/nfs/dbraw/zinc/48/92/34/573489234.db2.gz	HJDSULVENCIBJZ-YLWLKBPMSA-N	0	0	166.180	0.161	10	30		ACEERN
C=C(NC(=O)OC)C(C)=O	238417021	573490452	/nfs/dbraw/zinc/49/04/52/573490452.db2.gz	NVXHGEHLTBJWAM-UHFFFAOYSA-N	0	0	143.142	0.445	10	30		ACEERN
CN(CCC#N)c1ncc(C=O)cn1	126375364	573489537	/nfs/dbraw/zinc/48/95/37/573489537.db2.gz	POBSGERONUJYJO-UHFFFAOYSA-N	0	0	190.206	0.639	10	30		ACEERN
O=C1C=CC[C@@H]2O[C@H]12	143461280	573489592	/nfs/dbraw/zinc/48/95/92/573489592.db2.gz	LTUIIEOPXFBBDH-NTSWFWBYSA-N	0	0	110.112	0.283	10	30		ACEERN
CC(C)C(C#N)=CNn1cncn1	388691566	573489594	/nfs/dbraw/zinc/48/95/94/573489594.db2.gz	KYKBPBDGLXFGRX-QMMMGPOBSA-N	0	0	177.211	0.908	10	30		ACEERN
C=C1C[C@@]2(C)NC(=O)NC(=O)[C@@H]12	238416462	573489624	/nfs/dbraw/zinc/48/96/24/573489624.db2.gz	HJDSULVENCIBJZ-SVGQVSJJSA-N	0	0	166.180	0.161	10	30		ACEERN
O=C1C=C2CCC(=O)[C@@H]2C1	258039719	573489635	/nfs/dbraw/zinc/48/96/35/573489635.db2.gz	QBCCFWVIZAFRFI-SSDOTTSWSA-N	0	0	136.150	0.865	10	30		ACEERN
O=CCCN1CCC(=O)N1C1CC1	257820134	573489696	/nfs/dbraw/zinc/48/96/96/573489696.db2.gz	FLXCYWGZKAJWOO-UHFFFAOYSA-N	0	0	182.223	0.187	10	30		ACEERN
C=C1C=C[C@](C=O)(OC)N1	238416347	573489722	/nfs/dbraw/zinc/48/97/22/573489722.db2.gz	PYZUHXXUPZNGNG-SSDOTTSWSA-N	0	0	139.154	0.201	10	30		ACEERN
C=C(C)C[C@@](C)([NH3+])C(=O)[O-]	197374079	573489826	/nfs/dbraw/zinc/48/98/26/573489826.db2.gz	MOMVQCBXJQKPFF-SSDOTTSWSA-N	0	0	143.186	0.755	10	30		ACEERN
C[C@H](C#N)Nc1nc(N)nc(Cl)n1	238406430	573489891	/nfs/dbraw/zinc/48/98/91/573489891.db2.gz	IYXKJVCGKLJPQF-GSVOUGTGSA-N	0	0	198.617	0.431	10	30		ACEERN
Cc1c([C@@H](O)CC#N)cnn1C	86553414	573489978	/nfs/dbraw/zinc/48/99/78/573489978.db2.gz	XTLVCWWFRIXXSJ-QMMMGPOBSA-N	0	0	165.196	0.676	10	30		ACEERN
N/C(=N/O)c1cccc2c1OCC2	107336839	573490021	/nfs/dbraw/zinc/49/00/21/573490021.db2.gz	RWBVSALMGDROKY-UHFFFAOYSA-N	0	0	178.191	0.716	10	30		ACEERN
COCCC[NH2+]CS	258678675	573490070	/nfs/dbraw/zinc/49/00/70/573490070.db2.gz	PEGRKVOMQLUEKZ-UHFFFAOYSA-N	0	0	135.232	0.500	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(N)c(N)c1	717454174	573490089	/nfs/dbraw/zinc/49/00/89/573490089.db2.gz	OMFODLYCFXULBE-ZETCQYMHSA-N	0	0	193.250	0.810	10	30		ACEERN
C[C@@H]1CC(O)=C(C=O)[C@@H](C)O1	238416157	573490122	/nfs/dbraw/zinc/49/01/22/573490122.db2.gz	JZDICBLKJTYXKH-FSDSQADBSA-N	0	0	156.181	0.568	10	30		ACEERN
C=C1C[C@@]2(C)O[C@H]2C1=O	238416140	573490151	/nfs/dbraw/zinc/49/01/51/573490151.db2.gz	GGGBEMOMKKCPIK-NKWVEPMBSA-N	0	0	124.139	0.673	10	30		ACEERN
Cc1c(CC=O)cnn1C	86553266	573490152	/nfs/dbraw/zinc/49/01/52/573490152.db2.gz	FEQFHOMQPJYJCL-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
Cc1c([C@@H](O)[C@H](C)C#N)cnn1C	86553422	573490483	/nfs/dbraw/zinc/49/04/83/573490483.db2.gz	NZTADWZIWMLWEL-MUWHJKNJSA-N	0	0	179.223	0.922	10	30		ACEERN
C=C[C@@H](C)ON[C@H](C)c1cn(C)nn1	715848196	573490411	/nfs/dbraw/zinc/49/04/11/573490411.db2.gz	ACDMMMAWPYSLEH-HTQZYQBOSA-N	0	0	196.254	0.972	10	30		ACEERN
N#CCCC(=O)NCCc1ccc[nH]1	258681196	573490436	/nfs/dbraw/zinc/49/04/36/573490436.db2.gz	KXLUFBOGOBDXIS-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
C=C[C@H](C)ON[C@@H](C)c1cn(C)nn1	715848218	573490488	/nfs/dbraw/zinc/49/04/88/573490488.db2.gz	ACDMMMAWPYSLEH-YUMQZZPRSA-N	0	0	196.254	0.972	10	30		ACEERN
CC(C)CCNC(=O)C#N	258690901	573492248	/nfs/dbraw/zinc/49/22/48/573492248.db2.gz	JEKODMMXLDAGEO-UHFFFAOYSA-N	0	0	140.186	0.672	10	30		ACEERN
C[C@]1(F)CCN(CC=O)C1	259474229	573491572	/nfs/dbraw/zinc/49/15/72/573491572.db2.gz	WVMDULGGXQFFPT-ZETCQYMHSA-N	0	0	145.177	0.619	10	30		ACEERN
CCc1c(C)nnn1CC#N	259612274	573491592	/nfs/dbraw/zinc/49/15/92/573491592.db2.gz	DZPZXMUDSSXYNJ-UHFFFAOYSA-N	0	0	150.185	0.673	10	30		ACEERN
N#Cc1cccc(NC(=O)C=O)c1	258684798	573491612	/nfs/dbraw/zinc/49/16/12/573491612.db2.gz	IPRVYMMPIFRBNY-UHFFFAOYSA-N	0	0	174.159	0.696	10	30		ACEERN
C[C@@H]1CC(=O)C2=C1C(=O)OC2	238406861	573491657	/nfs/dbraw/zinc/49/16/57/573491657.db2.gz	BBKTWRSQQIVTMZ-SCSAIBSYSA-N	0	0	152.149	0.449	10	30		ACEERN
CC1=CS(=O)(=O)[C@H](C)CC1=O	238406629	573491728	/nfs/dbraw/zinc/49/17/28/573491728.db2.gz	AIMBUUDHVJMHMB-ZCFIWIBFSA-N	0	0	174.221	0.666	10	30		ACEERN
C#CCCC(=O)N1[C@@H](C)C[NH2+]C[C@H]1C	235608237	573491740	/nfs/dbraw/zinc/49/17/40/573491740.db2.gz	MJFPPEMTEVTRIU-AOOOYVTPSA-N	0	0	194.278	0.609	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])c2cccnc2)[nH]n1	259472680	573491753	/nfs/dbraw/zinc/49/17/53/573491753.db2.gz	MXVCPHKKHAEHEM-JTQLQIEISA-N	0	0	199.217	0.724	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@H]1CCO[C@@H]1C	235608640	573491790	/nfs/dbraw/zinc/49/17/90/573491790.db2.gz	QGBHABYIOGLUNC-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H]1CC[C@@]1(C#N)NCC[NH+](C)C	393550800	573492256	/nfs/dbraw/zinc/49/22/56/573492256.db2.gz	RILVHQGLCBFRGP-UWVGGRQHSA-N	0	0	181.283	0.830	10	30		ACEERN
Cc1c([C@H]2CO2)cnn1C	86553164	573492088	/nfs/dbraw/zinc/49/20/88/573492088.db2.gz	QUADZBVYZFRNSP-SSDOTTSWSA-N	0	0	138.170	0.800	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])c2cccnc2)[nH]n1	259472682	573492089	/nfs/dbraw/zinc/49/20/89/573492089.db2.gz	MXVCPHKKHAEHEM-SNVBAGLBSA-N	0	0	199.217	0.724	10	30		ACEERN
CO[C@H](C#N)c1cnn(C)c1C	86553351	573492103	/nfs/dbraw/zinc/49/21/03/573492103.db2.gz	YNRQSYJGZMZCLM-MRVPVSSYSA-N	0	0	165.196	0.940	10	30		ACEERN
C=C[C@@H](CO)NCC(C)(C)C#N	717456520	573492277	/nfs/dbraw/zinc/49/22/77/573492277.db2.gz	CNOKUOIEJUIBSD-QMMMGPOBSA-N	0	0	168.240	0.673	10	30		ACEERN
C[C@@H](CC1OCCO1)[C@H](N)C#N	238408506	573492512	/nfs/dbraw/zinc/49/25/12/573492512.db2.gz	LZLWPWKLYKLFSH-NKWVEPMBSA-N	0	0	170.212	0.236	10	30		ACEERN
C=C[C@](C)(F)CO	238408336	573492672	/nfs/dbraw/zinc/49/26/72/573492672.db2.gz	CCOSWAYGOFSFOW-YFKPBYRVSA-N	0	0	104.124	0.893	10	30		ACEERN
N#CCCCCSc1nncn1N	308394330	573492701	/nfs/dbraw/zinc/49/27/01/573492701.db2.gz	CJVKSMZGHWUAPP-UHFFFAOYSA-N	0	0	197.267	0.778	10	30		ACEERN
CC(=O)/C(C)=N/[C@H](C)[C@@H](C)O	238408538	573492960	/nfs/dbraw/zinc/49/29/60/573492960.db2.gz	WIUSLZIMCNPQIH-CPURPZKYSA-N	0	0	157.213	0.806	10	30		ACEERN
C=C[C@H](CO)Nc1ccc(N)c(N)c1	717454170	573492936	/nfs/dbraw/zinc/49/29/36/573492936.db2.gz	OMFODLYCFXULBE-SSDOTTSWSA-N	0	0	193.250	0.810	10	30		ACEERN
C1COCC[C@]2(C1)CO2	83426851	573492869	/nfs/dbraw/zinc/49/28/69/573492869.db2.gz	YJBYKQVSWRRNSA-SSDOTTSWSA-N	0	0	128.171	0.956	10	30		ACEERN
CCN1CCC[C@H]1C#CC(=O)OC	258043994	573493155	/nfs/dbraw/zinc/49/31/55/573493155.db2.gz	CTFIIEWZORERMY-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
Cc1cc(=O)c(O)c(C)o1	238408210	573493189	/nfs/dbraw/zinc/49/31/89/573493189.db2.gz	NXACZJXEMIREJV-YFKPBYRVSA-N	0	0	140.138	0.447	10	30		ACEERN
C[C@@H]1OC(CC=O)O[C@@H](C)C1=O	238408282	573493380	/nfs/dbraw/zinc/49/33/80/573493380.db2.gz	YZWNPODMQLPCBK-WDSKDSINSA-N	0	0	172.180	0.294	10	30		ACEERN
C#CCC(O)(CC#C)[C@@H](C)O	238421802	573494831	/nfs/dbraw/zinc/49/48/31/573494831.db2.gz	LAAUKZVNUVXHGC-MRVPVSSYSA-N	0	0	152.193	0.145	10	30		ACEERN
N#C[C@]1(NCCO)CCCOCC1	83426197	573495078	/nfs/dbraw/zinc/49/50/78/573495078.db2.gz	TWZPEKVEHAOIFL-VIFPVBQESA-N	0	0	184.239	0.031	10	30		ACEERN
CCN1CCC[C@@H]1C#CC(=O)OC	258043991	573494894	/nfs/dbraw/zinc/49/48/94/573494894.db2.gz	CTFIIEWZORERMY-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCCOC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]	308397343	573494979	/nfs/dbraw/zinc/49/49/79/573494979.db2.gz	FUYOLAMVZLAJFM-RQJHMYQMSA-N	0	0	183.163	0.218	10	30		ACEERN
C#C[C@@H](COC)NCc1ccncc1	393666498	573495028	/nfs/dbraw/zinc/49/50/28/573495028.db2.gz	LBSYKBZGYGVCDV-NSHDSACASA-N	0	0	190.246	0.819	10	30		ACEERN
C=CC(=O)[C@@H](C)OC	86574824	573495063	/nfs/dbraw/zinc/49/50/63/573495063.db2.gz	XMUCNSQNVDKUGR-RXMQYKEDSA-N	0	0	114.144	0.776	10	30		ACEERN
CCOC(=O)[C@H](NCC#N)C(C)C	308393491	573496879	/nfs/dbraw/zinc/49/68/79/573496879.db2.gz	CDDIMNJGRYIZKL-MRVPVSSYSA-N	0	0	184.239	0.687	10	30		ACEERN
C=CCOCC[NH2+]C/C(C)=C/C(=O)[O-]	308608085	573497195	/nfs/dbraw/zinc/49/71/95/573497195.db2.gz	XGHKRQCUSVPLIT-VQHVLOKHSA-N	0	0	199.250	0.810	10	30		ACEERN
C=C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C=O	222685964	573497567	/nfs/dbraw/zinc/49/75/67/573497567.db2.gz	VXGYZHBDTJKTTQ-BZNPZCIMSA-N	0	0	198.218	0.864	10	30		ACEERN
C=C(CC)C[C@@H](COC)NN	168107712	573496188	/nfs/dbraw/zinc/49/61/88/573496188.db2.gz	MKRCWQRKAYXFGY-QMMMGPOBSA-N	0	0	158.245	0.821	10	30		ACEERN
C=C(C)[C@@H](C)[C@H](O)CCO	238434871	573496203	/nfs/dbraw/zinc/49/62/03/573496203.db2.gz	QHDCYCZJUGBNSW-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
N#CC1(C(=O)N2CCCCC2)COC1	258690882	573496323	/nfs/dbraw/zinc/49/63/23/573496323.db2.gz	JDPFDQSFLGTKOO-UHFFFAOYSA-N	0	0	194.234	0.539	10	30		ACEERN
N#C[C@@]1(NCCO)CCCOCC1	83426196	573496341	/nfs/dbraw/zinc/49/63/41/573496341.db2.gz	TWZPEKVEHAOIFL-SECBINFHSA-N	0	0	184.239	0.031	10	30		ACEERN
C[C@@H]1C(=O)N(C(C)(C)C#N)C(=O)[C@@H]1C	235610075	573496357	/nfs/dbraw/zinc/49/63/57/573496357.db2.gz	HNTSLDSTWQLYNA-KNVOCYPGSA-N	0	0	194.234	0.930	10	30		ACEERN
C=C(CC)C[C@H](COC)NN	168107819	573496422	/nfs/dbraw/zinc/49/64/22/573496422.db2.gz	MKRCWQRKAYXFGY-MRVPVSSYSA-N	0	0	158.245	0.821	10	30		ACEERN
C[C@H]1CC[C@@](O)(CCC=O)CO1	401923782	573496462	/nfs/dbraw/zinc/49/64/62/573496462.db2.gz	KLJFOZOXFGLQQX-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
C#CCNC(=S)N[C@@H](CO)CC=C	308393629	573496470	/nfs/dbraw/zinc/49/64/70/573496470.db2.gz	BXCHPURBSQNKAW-MRVPVSSYSA-N	0	0	198.291	0.021	10	30		ACEERN
C=C[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C=O	222686033	573496485	/nfs/dbraw/zinc/49/64/85/573496485.db2.gz	VXGYZHBDTJKTTQ-RYPBNFRJSA-N	0	0	198.218	0.864	10	30		ACEERN
CO[C@@H](C)CN[C@@H](C)C#N	224182818	573496499	/nfs/dbraw/zinc/49/64/99/573496499.db2.gz	YUIMZCDDPMKNKL-BQBZGAKWSA-N	0	0	142.202	0.523	10	30		ACEERN
C#CCOC(=O)[C@@](C)(OC)C1CC1	308397490	573496567	/nfs/dbraw/zinc/49/65/67/573496567.db2.gz	FDRXCDVTFKXLBX-JTQLQIEISA-N	0	0	182.219	0.978	10	30		ACEERN
COC(=O)c1ccc(C#CCO)cn1	222688183	573496576	/nfs/dbraw/zinc/49/65/76/573496576.db2.gz	HACRCQRXCFPTDZ-UHFFFAOYSA-N	0	0	191.186	0.212	10	30		ACEERN
C=CCNN=Cc1cnc(C)cn1	308393001	573496600	/nfs/dbraw/zinc/49/66/00/573496600.db2.gz	ZTGKJGUZPHSJPR-UHFFFAOYSA-N	0	0	176.223	0.895	10	30		ACEERN
CSc1nc(C)cc(C#CCO)n1	238435965	573496701	/nfs/dbraw/zinc/49/67/01/573496701.db2.gz	QMXRTLBTTCKTNW-UHFFFAOYSA-N	0	0	194.259	0.851	10	30		ACEERN
C=CCOCC(=O)OC[C@H](C)OC	308393086	573496821	/nfs/dbraw/zinc/49/68/21/573496821.db2.gz	BZDPLHQLJZTENO-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
CO[C@@]12C=CC(=O)C=C1N(C)CCO2	238421804	573496873	/nfs/dbraw/zinc/49/68/73/573496873.db2.gz	CCTHADIGVQCAOW-SNVBAGLBSA-N	0	0	195.218	0.314	10	30		ACEERN
C=C[C@@H](O)C[C@H](C)OC	224186300	573496961	/nfs/dbraw/zinc/49/69/61/573496961.db2.gz	YKINBVNMDHHOOB-NKWVEPMBSA-N	0	0	130.187	0.958	10	30		ACEERN
CO[C@@]12C=CC(=O)C=C1CCO2	238421755	573497083	/nfs/dbraw/zinc/49/70/83/573497083.db2.gz	YMTYHELNXZGGJW-SECBINFHSA-N	0	0	166.176	0.815	10	30		ACEERN
CC(C)C1C[NH+](CC#CC(=O)[O-])C1	717457138	573497101	/nfs/dbraw/zinc/49/71/01/573497101.db2.gz	OHRKBDQUPHWQMT-UHFFFAOYSA-N	0	0	181.235	0.662	10	30		ACEERN
CO[C@H](C)CN[C@H](C)C#N	224182975	573497235	/nfs/dbraw/zinc/49/72/35/573497235.db2.gz	YUIMZCDDPMKNKL-RNFRBKRXSA-N	0	0	142.202	0.523	10	30		ACEERN
COCCCC(C)=Nn1cncn1	308394087	573497318	/nfs/dbraw/zinc/49/73/18/573497318.db2.gz	CKTKGLNDULXVJS-UHFFFAOYSA-N	0	0	182.227	0.929	10	30		ACEERN
C#CCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	308397340	573497392	/nfs/dbraw/zinc/49/73/92/573497392.db2.gz	FUYOLAMVZLAJFM-RNFRBKRXSA-N	0	0	183.163	0.218	10	30		ACEERN
C=C[C@@H](C)[C@@H](C)C(=O)N[C@@H](C)CO	308394211	573497506	/nfs/dbraw/zinc/49/75/06/573497506.db2.gz	CHUUWQOACXTMOX-HRDYMLBCSA-N	0	0	185.267	0.942	10	30		ACEERN
CO[C@@]12C=CC(=O)[C@@H]1CC2	238420794	573497643	/nfs/dbraw/zinc/49/76/43/573497643.db2.gz	OAYMHPHKKZUJMT-XPUUQOCRSA-N	0	0	138.166	0.921	10	30		ACEERN
C=CCCN1C(=O)OC[C@H]1[C@@H](O)C=C	308607453	573497675	/nfs/dbraw/zinc/49/76/75/573497675.db2.gz	XADAFPNCKNPJLT-IUCAKERBSA-N	0	0	197.234	0.930	10	30		ACEERN
C[C@](O)(C#CCO)C1CC1	238438796	573497681	/nfs/dbraw/zinc/49/76/81/573497681.db2.gz	NORKYZMNXBLMIU-QMMMGPOBSA-N	0	0	140.182	0.143	10	30		ACEERN
C#CCNC(=S)N[C@H](CO)CC=C	308393631	573497719	/nfs/dbraw/zinc/49/77/19/573497719.db2.gz	BXCHPURBSQNKAW-QMMMGPOBSA-N	0	0	198.291	0.021	10	30		ACEERN
SCCC12OCC(CO1)CO2	259477316	573498112	/nfs/dbraw/zinc/49/81/12/573498112.db2.gz	MIJQIAPNMWXRCN-UHFFFAOYSA-N	0	0	176.237	0.653	10	30		ACEERN
CCC1C[NH+](CC#CC(=O)[O-])C1	717457489	573497804	/nfs/dbraw/zinc/49/78/04/573497804.db2.gz	VTMVCYBREMJLKV-UHFFFAOYSA-N	0	0	167.208	0.416	10	30		ACEERN
CC1=CC(=S(=O)=O)[C@H](C=O)C=C1	83428597	573497868	/nfs/dbraw/zinc/49/78/68/573497868.db2.gz	BQBSEDMYPIIMFS-ZETCQYMHSA-N	0	0	184.216	0.369	10	30		ACEERN
C=CCOCC(=O)OC[C@@H](C)OC	308393084	573498012	/nfs/dbraw/zinc/49/80/12/573498012.db2.gz	BZDPLHQLJZTENO-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
C=C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C=O	222686100	573498369	/nfs/dbraw/zinc/49/83/69/573498369.db2.gz	VXGYZHBDTJKTTQ-RBXMUDONSA-N	0	0	198.218	0.864	10	30		ACEERN
CO[C@H](C)CN[C@@H](C)C#N	224182874	573498489	/nfs/dbraw/zinc/49/84/89/573498489.db2.gz	YUIMZCDDPMKNKL-NKWVEPMBSA-N	0	0	142.202	0.523	10	30		ACEERN
C=CCNC(=O)[C@H](CO)C(C)C	258704088	573498519	/nfs/dbraw/zinc/49/85/19/573498519.db2.gz	KIFAIMYSGIASLJ-MRVPVSSYSA-N	0	0	171.240	0.553	10	30		ACEERN
C[C@H]1CC[N@@H+]1CC#CC(=O)[O-]	717456872	573498551	/nfs/dbraw/zinc/49/85/51/573498551.db2.gz	MEJNDBDDPQZROB-ZETCQYMHSA-N	0	0	153.181	0.169	10	30		ACEERN
C=CCCN1C(=O)OC[C@@H]1[C@H](O)C=C	308607454	573498695	/nfs/dbraw/zinc/49/86/95/573498695.db2.gz	XADAFPNCKNPJLT-RKDXNWHRSA-N	0	0	197.234	0.930	10	30		ACEERN
C[C@H](O)C(C)(C)/C=N/O	238418044	573498817	/nfs/dbraw/zinc/49/88/17/573498817.db2.gz	CZAQHSKBBRRAJP-JFOSTXJFSA-N	0	0	131.175	0.853	10	30		ACEERN
C=C(C)[C@@H](C)C(=O)CO	238418388	573498998	/nfs/dbraw/zinc/49/89/98/573498998.db2.gz	DONSTOPCVFJIEG-ZCFIWIBFSA-N	0	0	128.171	0.760	10	30		ACEERN
Cc1nc(C)n(O)c1C#N	259475785	573498999	/nfs/dbraw/zinc/49/89/99/573498999.db2.gz	QRABCCVVFXEZNR-UHFFFAOYSA-N	0	0	137.142	0.609	10	30		ACEERN
C[C@@H]1CC[N@@H+]1CC#CC(=O)[O-]	717456871	573499129	/nfs/dbraw/zinc/49/91/29/573499129.db2.gz	MEJNDBDDPQZROB-SSDOTTSWSA-N	0	0	153.181	0.169	10	30		ACEERN
C#CCCCC(=O)OCCC(N)=O	308398635	573499548	/nfs/dbraw/zinc/49/95/48/573499548.db2.gz	GWTVVTJDUHHIDA-UHFFFAOYSA-N	0	0	183.207	0.209	10	30		ACEERN
C[C@@H](O)[C@@H]([NH3+])c1cc(N)ccc1C#N	238418047	573499442	/nfs/dbraw/zinc/49/94/42/573499442.db2.gz	AYAFQKURDMQNFK-LHLIQPBNSA-N	0	0	191.234	0.521	10	30		ACEERN
N#CC(=O)NCC1CCOCC1	258704302	573499558	/nfs/dbraw/zinc/49/95/58/573499558.db2.gz	NQMXETRAHBGCSP-UHFFFAOYSA-N	0	0	168.196	0.053	10	30		ACEERN
Cn1ncnc1[C@H]1CCN[C@@H](C#N)C1	259613337	573499582	/nfs/dbraw/zinc/49/95/82/573499582.db2.gz	GVMWMDNWUNDLLQ-JGVFFNPUSA-N	0	0	191.238	0.174	10	30		ACEERN
C[C@@H]1CC[C@@](O)(CCC=O)CO1	401923780	573499612	/nfs/dbraw/zinc/49/96/12/573499612.db2.gz	KLJFOZOXFGLQQX-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
Cc1nc2occn2c1[C@H](N)C#N	259480748	573502735	/nfs/dbraw/zinc/50/27/35/573502735.db2.gz	AHFVQWDUVMOPRW-ZCFIWIBFSA-N	0	0	176.179	0.759	10	30		ACEERN
C[C@H]1SCC[C@@]1(C=O)OCCO	315823429	573501384	/nfs/dbraw/zinc/50/13/84/573501384.db2.gz	DOXGEPNLNRLYEI-SFYZADRCSA-N	0	0	190.264	0.458	10	30		ACEERN
C[C@@H]1O[C@@H]1C(=O)C=C1NC(C)(C)CO1	238418498	573501661	/nfs/dbraw/zinc/50/16/61/573501661.db2.gz	GNYLVGOJZSRHEI-BPZPSTFBSA-N	0	0	197.234	0.583	10	30		ACEERN
N#C[C@@H]1CC(=O)c2nnsc2C1	259613227	573501778	/nfs/dbraw/zinc/50/17/78/573501778.db2.gz	GFDMVWMRRSTPKJ-SCSAIBSYSA-N	0	0	179.204	0.807	10	30		ACEERN
C[C@H](C=O)CCC1OCCO1	238418375	573501788	/nfs/dbraw/zinc/50/17/88/573501788.db2.gz	ZYTHCZAREOLVCB-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(C)=C[C@]12OC	238417999	573502805	/nfs/dbraw/zinc/50/28/05/573502805.db2.gz	MYWCFVHWRAVMMX-SCZZXKLOSA-N	0	0	179.219	0.981	10	30		ACEERN
C[C@H]1SCC[C@]1(C=O)OCCO	315823427	573501843	/nfs/dbraw/zinc/50/18/43/573501843.db2.gz	DOXGEPNLNRLYEI-HTQZYQBOSA-N	0	0	190.264	0.458	10	30		ACEERN
COC(=O)NC(=O)C1(C#N)CC1	238417357	573501943	/nfs/dbraw/zinc/50/19/43/573501943.db2.gz	BQXAQAXFHHJDEV-UHFFFAOYSA-N	0	0	168.152	0.173	10	30		ACEERN
N#Cc1cc(-n2cncn2)ccn1	61815228	573501960	/nfs/dbraw/zinc/50/19/60/573501960.db2.gz	MSCPRSBVRVDZGH-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
CN1CC(=O)Nc2c[nH]c(C#N)c21	259478859	573502118	/nfs/dbraw/zinc/50/21/18/573502118.db2.gz	ZYEBXRCQVIQLOB-UHFFFAOYSA-N	0	0	176.179	0.275	10	30		ACEERN
CCc1nnc2n1C[C@H](C#N)CC2	259479193	573502159	/nfs/dbraw/zinc/50/21/59/573502159.db2.gz	AARNYSJRVDVYSN-ZETCQYMHSA-N	0	0	176.223	0.926	10	30		ACEERN
C#CCCC(=O)NC[C@@H]1CCOC1	308397795	573502184	/nfs/dbraw/zinc/50/21/84/573502184.db2.gz	GFDQKLNVGHWTTN-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
N#Cc1ccc2n1NC(=O)C1(CC1)N2	259481352	573502203	/nfs/dbraw/zinc/50/22/03/573502203.db2.gz	BWKSXGVUUXMDPI-UHFFFAOYSA-N	0	0	188.190	0.388	10	30		ACEERN
CCOC(=O)[C@@H](C#N)c1nncs1	126387061	573502204	/nfs/dbraw/zinc/50/22/04/573502204.db2.gz	KKKLGWHLNMMPPO-YFKPBYRVSA-N	0	0	197.219	0.708	10	30		ACEERN
CCO[C@H](C)C(N)=NOCCOC	308397857	573502231	/nfs/dbraw/zinc/50/22/31/573502231.db2.gz	FKKSNUNEVKXHEU-SSDOTTSWSA-N	0	0	190.243	0.347	10	30		ACEERN
C#CCCCOC(=O)c1cc[nH]n1	308398571	573502301	/nfs/dbraw/zinc/50/23/01/573502301.db2.gz	GUILXOCLGHRAOF-UHFFFAOYSA-N	0	0	178.191	0.980	10	30		ACEERN
C#CC/C=C(/C)N	211862120	573502306	/nfs/dbraw/zinc/50/23/06/573502306.db2.gz	IDPFTYWLBCGUKT-WAYWQWQTSA-N	0	0	95.145	0.872	10	30		ACEERN
C=C(C)[C@@H](O)C1=C(OC)N=S=C1	642832852	573502348	/nfs/dbraw/zinc/50/23/48/573502348.db2.gz	XOQIXWJMJMTGDZ-SSDOTTSWSA-N	0	0	185.248	0.992	10	30		ACEERN
C#CCNC(=O)[C@H](C#N)CC1CC1	308398392	573502404	/nfs/dbraw/zinc/50/24/04/573502404.db2.gz	GPTXMRYYXUNKQZ-VIFPVBQESA-N	0	0	176.219	0.676	10	30		ACEERN
C=C1C[C@H]2C(=O)NC(C)=C[C@]12OC	238417981	573502438	/nfs/dbraw/zinc/50/24/38/573502438.db2.gz	MYWCFVHWRAVMMX-WPRPVWTQSA-N	0	0	179.219	0.981	10	30		ACEERN
Cc1nnc([C@H]2CC[C@@H](C#N)N2)[nH]1	259479264	573502449	/nfs/dbraw/zinc/50/24/49/573502449.db2.gz	ABQCACBQJGPEJF-NKWVEPMBSA-N	0	0	177.211	0.430	10	30		ACEERN
C=CCC(=O)N(C)[C@H](C)CO	124521394	573502498	/nfs/dbraw/zinc/50/24/98/573502498.db2.gz	HLSTXSDDWHIWDX-SSDOTTSWSA-N	0	0	157.213	0.402	10	30		ACEERN
N#CC(=O)NCC1CCCC1	258697356	573502519	/nfs/dbraw/zinc/50/25/19/573502519.db2.gz	MZRHPULZYMVALW-UHFFFAOYSA-N	0	0	152.197	0.816	10	30		ACEERN
C#C[C@]1(O)C=C[C@@]1(C)OC	222696132	573502591	/nfs/dbraw/zinc/50/25/91/573502591.db2.gz	DDNFPJVEJTVAPO-SFYZADRCSA-N	0	0	138.166	0.326	10	30		ACEERN
C#CCCC(=O)NC[C@H]1CCOC1	308397794	573502824	/nfs/dbraw/zinc/50/28/24/573502824.db2.gz	GFDQKLNVGHWTTN-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
CC(C)[C@H]1CN(CCS)C(=O)N1	259478673	573504660	/nfs/dbraw/zinc/50/46/60/573504660.db2.gz	OMSNTEROJXWLQX-SSDOTTSWSA-N	0	0	188.296	0.966	10	30		ACEERN
[NH3+][C@H](c1ccccc1)c1cc(=O)o[n-]1	107320911	573503844	/nfs/dbraw/zinc/50/38/44/573503844.db2.gz	KZFOFHTXIBYHSD-SNVBAGLBSA-N	0	0	190.202	0.989	10	30		ACEERN
Cc1nnc([C@@H]2CC[C@@H](C#N)N2)[nH]1	259479261	573503904	/nfs/dbraw/zinc/50/39/04/573503904.db2.gz	ABQCACBQJGPEJF-BQBZGAKWSA-N	0	0	177.211	0.430	10	30		ACEERN
C[C@@]1(CCO)OC[C@H](CC#N)O1	258707956	573503947	/nfs/dbraw/zinc/50/39/47/573503947.db2.gz	NQBCPEXBJFKRKF-JGVFFNPUSA-N	0	0	171.196	0.414	10	30		ACEERN
C[C@@H]1O[C@@]1(C)C#CCO	238419847	573504123	/nfs/dbraw/zinc/50/41/23/573504123.db2.gz	WYWSMNQVXSIHBJ-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
N#CCc1n[nH]nc1-c1ncc[nH]1	259479237	573504169	/nfs/dbraw/zinc/50/41/69/573504169.db2.gz	ABCMUMOFEKLWBJ-UHFFFAOYSA-N	0	0	174.167	0.261	10	30		ACEERN
CC#CCCOC(=O)[C@@H](CC)CO	308400281	573504748	/nfs/dbraw/zinc/50/47/48/573504748.db2.gz	GRWQDNQRNCLPFS-VIFPVBQESA-N	0	0	184.235	0.962	10	30		ACEERN
N#CCc1ncc(-c2c[nH]cn2)nn1	259479394	573504207	/nfs/dbraw/zinc/50/42/07/573504207.db2.gz	BSFSEXFYIJCQJX-UHFFFAOYSA-N	0	0	186.178	0.328	10	30		ACEERN
N#CCNCCC1CCOCC1	258716837	573504209	/nfs/dbraw/zinc/50/42/09/573504209.db2.gz	FUMBCRGRTVVLDB-UHFFFAOYSA-N	0	0	168.240	0.916	10	30		ACEERN
COC(=O)Cc1cc(F)cc(C#N)n1	307151448	573504214	/nfs/dbraw/zinc/50/42/14/573504214.db2.gz	CZXCHEPTTYLTFW-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#CCc1cccc([C@H](O)CO)c1	258048589	573504750	/nfs/dbraw/zinc/50/47/50/573504750.db2.gz	RDHMTLHSOOPPTE-SNVBAGLBSA-N	0	0	177.203	0.778	10	30		ACEERN
C#CCOCCCCC#CCO	238672539	573504381	/nfs/dbraw/zinc/50/43/81/573504381.db2.gz	LCTGKBZMXNVDQT-UHFFFAOYSA-N	0	0	166.220	0.802	10	30		ACEERN
CO[C@@]12C=CC(=O)[C@H]1CC2	238419964	573504393	/nfs/dbraw/zinc/50/43/93/573504393.db2.gz	OAYMHPHKKZUJMT-SVRRBLITSA-N	0	0	138.166	0.921	10	30		ACEERN
N#CC(=O)NCc1cccc(F)c1	258708283	573504421	/nfs/dbraw/zinc/50/44/21/573504421.db2.gz	OAXGSLSEOIQBFZ-UHFFFAOYSA-N	0	0	178.166	0.965	10	30		ACEERN
Cn1ncnc1[C@H]1CCN[C@H](C#N)C1	259613343	573504453	/nfs/dbraw/zinc/50/44/53/573504453.db2.gz	GVMWMDNWUNDLLQ-YUMQZZPRSA-N	0	0	191.238	0.174	10	30		ACEERN
N#Cc1cc(-c2cn[nH]c2)ncn1	259480781	573504495	/nfs/dbraw/zinc/50/44/95/573504495.db2.gz	AHWQEGCKFPMWPW-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
C#CCONCCC1CCOCC1	308399904	573504498	/nfs/dbraw/zinc/50/44/98/573504498.db2.gz	HOXXVGYQARXHLI-UHFFFAOYSA-N	0	0	183.251	0.958	10	30		ACEERN
C#CCC(O)(CC#C)[C@H](C)O	238418919	573505894	/nfs/dbraw/zinc/50/58/94/573505894.db2.gz	LAAUKZVNUVXHGC-QMMMGPOBSA-N	0	0	152.193	0.145	10	30		ACEERN
COc1nc2c(cc1C#N)CN(C)C2	259479555	573505684	/nfs/dbraw/zinc/50/56/84/573505684.db2.gz	BSYZBIBQUBJEHC-UHFFFAOYSA-N	0	0	189.218	0.907	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@@H](CC2CC2)N1	259481510	573505698	/nfs/dbraw/zinc/50/56/98/573505698.db2.gz	BYFRVJZSLQZIRZ-BDAKNGLRSA-N	0	0	178.235	1.000	10	30		ACEERN
Cc1nnc([C@@H]2CC[C@H](C#N)N2)[nH]1	259479270	573505737	/nfs/dbraw/zinc/50/57/37/573505737.db2.gz	ABQCACBQJGPEJF-RQJHMYQMSA-N	0	0	177.211	0.430	10	30		ACEERN
CCc1nnc2n1C[C@@H](C#N)CC2	259479187	573505800	/nfs/dbraw/zinc/50/58/00/573505800.db2.gz	AARNYSJRVDVYSN-SSDOTTSWSA-N	0	0	176.223	0.926	10	30		ACEERN
N#CC(=O)NCCc1ccccn1	258717151	573505860	/nfs/dbraw/zinc/50/58/60/573505860.db2.gz	PBZQPRQXPSNMHC-UHFFFAOYSA-N	0	0	175.191	0.264	10	30		ACEERN
Cn1ccnc1CCC#N	107323857	573506326	/nfs/dbraw/zinc/50/63/26/573506326.db2.gz	ISFCEAQAZNNWCG-UHFFFAOYSA-N	0	0	135.170	0.876	10	30		ACEERN
Cc1nnc([C@H]2CC[C@H](C#N)N2)[nH]1	259479267	573506343	/nfs/dbraw/zinc/50/63/43/573506343.db2.gz	ABQCACBQJGPEJF-RNFRBKRXSA-N	0	0	177.211	0.430	10	30		ACEERN
C[C@H](S)C(=O)NC(=O)[C@@H](C)S	238419559	573506302	/nfs/dbraw/zinc/50/63/02/573506302.db2.gz	RFLVNQBPFYMFGJ-ZXZARUISSA-N	0	0	193.293	0.266	10	30		ACEERN
O=C[C@@H]1CCCn2ncnc21	107325157	573506358	/nfs/dbraw/zinc/50/63/58/573506358.db2.gz	UYGBMNMEZXDTFB-LURJTMIESA-N	0	0	151.169	0.354	10	30		ACEERN
Cc1cnc(CC=O)o1	107323653	573507126	/nfs/dbraw/zinc/50/71/26/573507126.db2.gz	ROGYAZGUECUZEY-UHFFFAOYSA-N	0	0	125.127	0.724	10	30		ACEERN
CO[C@@H](C)c1n[nH]c(CC#N)n1	86591937	573507751	/nfs/dbraw/zinc/50/77/51/573507751.db2.gz	BQQZTKYMQRUWAH-YFKPBYRVSA-N	0	0	166.184	0.578	10	30		ACEERN
O=C[C@@H]1CCCc2ncnn21	107325141	573507054	/nfs/dbraw/zinc/50/70/54/573507054.db2.gz	BWASRWHNABPJOU-LURJTMIESA-N	0	0	151.169	0.354	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CCC[N@H+]1C	258049128	573507084	/nfs/dbraw/zinc/50/70/84/573507084.db2.gz	CZWYZBWLLYOJIX-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
CCCCCNC(=O)C1(C#N)COC1	258716100	573507363	/nfs/dbraw/zinc/50/73/63/573507363.db2.gz	LJBSKWPZXGNABP-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
N#Cc1ccccc1NC(=O)C=O	258713142	573507387	/nfs/dbraw/zinc/50/73/87/573507387.db2.gz	LCVDTQAIPFTLQE-UHFFFAOYSA-N	0	0	174.159	0.696	10	30		ACEERN
O=C[C@@H]1CCn2cnnc2C1	107325167	573507466	/nfs/dbraw/zinc/50/74/66/573507466.db2.gz	GJVJMBGOGHQPSH-ZCFIWIBFSA-N	0	0	151.169	0.039	10	30		ACEERN
O=C[C@@H]1CCc2cnnn2C1	107325125	573507475	/nfs/dbraw/zinc/50/74/75/573507475.db2.gz	HYQGYQMERPKASZ-ZCFIWIBFSA-N	0	0	151.169	0.039	10	30		ACEERN
N#CCCc1nc2n(n1)CCS2	259479566	573507497	/nfs/dbraw/zinc/50/74/97/573507497.db2.gz	BTAHWWPKFPJZFG-UHFFFAOYSA-N	0	0	180.236	0.840	10	30		ACEERN
Cc1cc(CC=O)c(C)nn1	107324910	573507506	/nfs/dbraw/zinc/50/75/06/573507506.db2.gz	ZHMDTZLCKMPKRA-UHFFFAOYSA-N	0	0	150.181	0.835	10	30		ACEERN
CN(CC#N)[C@@H]1Cc2cc[nH]c2C1	259479424	573507566	/nfs/dbraw/zinc/50/75/66/573507566.db2.gz	ADHSGTKKZMRQGX-SECBINFHSA-N	0	0	175.235	0.937	10	30		ACEERN
N#Cc1ncccc1CC=O	107324538	573507601	/nfs/dbraw/zinc/50/76/01/573507601.db2.gz	MAMHLKYRMQSVGB-UHFFFAOYSA-N	0	0	146.149	0.695	10	30		ACEERN
C[C@]1(CCO)OC[C@H](CC#N)O1	258707961	573507771	/nfs/dbraw/zinc/50/77/71/573507771.db2.gz	NQBCPEXBJFKRKF-YUMQZZPRSA-N	0	0	171.196	0.414	10	30		ACEERN
C[C@@H](S)C(=O)NC(=O)[C@@H](C)S	238419540	573507650	/nfs/dbraw/zinc/50/76/50/573507650.db2.gz	RFLVNQBPFYMFGJ-QWWZWVQMSA-N	0	0	193.293	0.266	10	30		ACEERN
COc1ncccc1CC=O	107325084	573507664	/nfs/dbraw/zinc/50/76/64/573507664.db2.gz	XGUAWVWTUZDVLG-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
COC1CC(N(C)C(=O)CC#N)C1	308395961	573507777	/nfs/dbraw/zinc/50/77/77/573507777.db2.gz	DEKFPIQAFKPTIW-UHFFFAOYSA-N	0	0	182.223	0.536	10	30		ACEERN
COc1cnccc1CC=O	107325069	573507860	/nfs/dbraw/zinc/50/78/60/573507860.db2.gz	JDZXWJHKSKPGKU-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)c1ncco1	259613489	573509668	/nfs/dbraw/zinc/50/96/68/573509668.db2.gz	ISZJDHNGCVLEPQ-ZETCQYMHSA-N	0	0	193.206	0.906	10	30		ACEERN
COc1cccc(CC=O)n1	107325090	573510959	/nfs/dbraw/zinc/51/09/59/573510959.db2.gz	GOKQGXJKIRIIBF-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
O=C[C@@H]1CCc2ncnn2C1	107325148	573510967	/nfs/dbraw/zinc/51/09/67/573510967.db2.gz	UFDBDOLYKXQQBQ-ZCFIWIBFSA-N	0	0	151.169	0.039	10	30		ACEERN
N#Cc1ccnc(N[C@@H]2C[C@@H]2CO)c1	307152839	573510998	/nfs/dbraw/zinc/51/09/98/573510998.db2.gz	ZELAVYYVTPTUQR-RKDXNWHRSA-N	0	0	189.218	0.746	10	30		ACEERN
C=C[C@H](CO)NC[C@H](C#N)C(C)C	717461522	573509471	/nfs/dbraw/zinc/50/94/71/573509471.db2.gz	BDYFQJAIEUSZAX-VHSXEESVSA-N	0	0	182.267	0.919	10	30		ACEERN
N#Cc1cc(CC=O)ccn1	107324541	573509611	/nfs/dbraw/zinc/50/96/11/573509611.db2.gz	AMTZUHDSGKIWFH-UHFFFAOYSA-N	0	0	146.149	0.695	10	30		ACEERN
COc1ncc(C[C@H](N)C#N)s1	259483019	573509620	/nfs/dbraw/zinc/50/96/20/573509620.db2.gz	CEKIOJOQXWDBCL-YFKPBYRVSA-N	0	0	183.236	0.545	10	30		ACEERN
N#Cc1ccnc(N[C@H]2C[C@H]2CO)c1	307152838	573509675	/nfs/dbraw/zinc/50/96/75/573509675.db2.gz	ZELAVYYVTPTUQR-IUCAKERBSA-N	0	0	189.218	0.746	10	30		ACEERN
C=CS(=O)(=O)c1cc(C#N)cnn1	307158001	573509677	/nfs/dbraw/zinc/50/96/77/573509677.db2.gz	ABCQRYXTJQXDCF-UHFFFAOYSA-N	0	0	195.203	0.265	10	30		ACEERN
O=C[C@H]1CCn2nccc2C1	107324980	573509698	/nfs/dbraw/zinc/50/96/98/573509698.db2.gz	KUZRUJPINFUHIW-ZETCQYMHSA-N	0	0	150.181	0.644	10	30		ACEERN
C#CCCC(=O)N[C@@H](C#N)C1CC1	308396351	573509731	/nfs/dbraw/zinc/50/97/31/573509731.db2.gz	DTUQUXUXVYAYFF-VIFPVBQESA-N	0	0	176.219	0.818	10	30		ACEERN
Cc1ncc(-c2cc(C#N)no2)nn1	259481636	573509770	/nfs/dbraw/zinc/50/97/70/573509770.db2.gz	BZEBIZPQAPIUNG-UHFFFAOYSA-N	0	0	187.162	0.707	10	30		ACEERN
C#C[C@H](O)c1cnc(OC)nc1OC	238421462	573509855	/nfs/dbraw/zinc/50/98/55/573509855.db2.gz	SJVMHSLZBFOHHR-ZETCQYMHSA-N	0	0	194.190	0.160	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)c1ncco1	259613484	573509918	/nfs/dbraw/zinc/50/99/18/573509918.db2.gz	ISZJDHNGCVLEPQ-SSDOTTSWSA-N	0	0	193.206	0.906	10	30		ACEERN
N#Cc1cccc(CC=O)n1	107324543	573509921	/nfs/dbraw/zinc/50/99/21/573509921.db2.gz	OPVDKJYUWWMSGN-UHFFFAOYSA-N	0	0	146.149	0.695	10	30		ACEERN
O=C[C@H]1CCn2cnnc2C1	107325164	573509982	/nfs/dbraw/zinc/50/99/82/573509982.db2.gz	GJVJMBGOGHQPSH-LURJTMIESA-N	0	0	151.169	0.039	10	30		ACEERN
O=C[C@H](F)C1CCS(=O)(=O)CC1	257821976	573510039	/nfs/dbraw/zinc/51/00/39/573510039.db2.gz	GFQBZDLDJKNYJT-ZETCQYMHSA-N	0	0	194.227	0.348	10	30		ACEERN
CCc1cc(CC=O)ncn1	107324917	573510047	/nfs/dbraw/zinc/51/00/47/573510047.db2.gz	INLUCEFAZJOQJT-UHFFFAOYSA-N	0	0	150.181	0.780	10	30		ACEERN
O=C[C@H]1CCc2nncn2C1	107325172	573510075	/nfs/dbraw/zinc/51/00/75/573510075.db2.gz	FLYHTAAHWIORMT-LURJTMIESA-N	0	0	151.169	0.039	10	30		ACEERN
O=C[C@@H]1CCCc2ccnn21	107324972	573510081	/nfs/dbraw/zinc/51/00/81/573510081.db2.gz	XAVOFIUPWJBTIQ-QMMMGPOBSA-N	0	0	150.181	0.959	10	30		ACEERN
N#C[C@]1(N)C[C@H]2CCCN2C1	211871881	573510104	/nfs/dbraw/zinc/51/01/04/573510104.db2.gz	GDJVAZCWKNKGEL-HTQZYQBOSA-N	0	0	151.213	0.076	10	30		ACEERN
CO[C@H](C)CNc1nnccc1C#N	224218234	573510137	/nfs/dbraw/zinc/51/01/37/573510137.db2.gz	UMUMOMPJJIEZIW-SSDOTTSWSA-N	0	0	192.222	0.795	10	30		ACEERN
O=C[C@@H]1CCn2nccc2C1	107324978	573510142	/nfs/dbraw/zinc/51/01/42/573510142.db2.gz	KUZRUJPINFUHIW-SSDOTTSWSA-N	0	0	150.181	0.644	10	30		ACEERN
Cc1nc(CCC#N)no1	107323942	573510159	/nfs/dbraw/zinc/51/01/59/573510159.db2.gz	QTCQPXSCICMCGJ-UHFFFAOYSA-N	0	0	137.142	0.834	10	30		ACEERN
Cc1csc(C[C@@H](O)C=O)n1	124537298	573510174	/nfs/dbraw/zinc/51/01/74/573510174.db2.gz	GHPBBCRJPIJWOQ-ZCFIWIBFSA-N	0	0	171.221	0.554	10	30		ACEERN
O=C[C@@H]1CCc2ccnn2C1	107324976	573510181	/nfs/dbraw/zinc/51/01/81/573510181.db2.gz	PXGXZEYWVXBDIT-SSDOTTSWSA-N	0	0	150.181	0.644	10	30		ACEERN
O=C[C@H]1CCCc2ccnn21	107324970	573510282	/nfs/dbraw/zinc/51/02/82/573510282.db2.gz	XAVOFIUPWJBTIQ-MRVPVSSYSA-N	0	0	150.181	0.959	10	30		ACEERN
O=C[C@@H]1CCCn2nncc21	107325138	573510300	/nfs/dbraw/zinc/51/03/00/573510300.db2.gz	FGINZJKOEJCRIU-LURJTMIESA-N	0	0	151.169	0.354	10	30		ACEERN
COc1cc(C#N)cc([N+](=O)[O-])n1	307152724	573510320	/nfs/dbraw/zinc/51/03/20/573510320.db2.gz	ALTUBFVRYGSIBF-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
CCn1cnc(CC=O)c1	107324005	573510329	/nfs/dbraw/zinc/51/03/29/573510329.db2.gz	HCYGRUFBHBJGRR-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@H]1OCC	308396832	573510379	/nfs/dbraw/zinc/51/03/79/573510379.db2.gz	DRMJFOZVPZFBCV-HTQZYQBOSA-N	0	0	198.291	0.261	10	30		ACEERN
O=C[C@H]1CCCc2ncnn21	107325144	573510436	/nfs/dbraw/zinc/51/04/36/573510436.db2.gz	BWASRWHNABPJOU-ZCFIWIBFSA-N	0	0	151.169	0.354	10	30		ACEERN
O=CCc1cn(C2CC2)cn1	107324927	573510477	/nfs/dbraw/zinc/51/04/77/573510477.db2.gz	AVCNXLIHJHOGIL-UHFFFAOYSA-N	0	0	150.181	0.959	10	30		ACEERN
CN(Cc1cc[nH]c1)C(=O)CS	258721283	573510488	/nfs/dbraw/zinc/51/04/88/573510488.db2.gz	PQWVZXVIYFBFRG-UHFFFAOYSA-N	0	0	184.264	0.903	10	30		ACEERN
O=C[C@H]1CCCn2ncnc21	107325156	573510491	/nfs/dbraw/zinc/51/04/91/573510491.db2.gz	UYGBMNMEZXDTFB-ZCFIWIBFSA-N	0	0	151.169	0.354	10	30		ACEERN
COc1ncc(C[C@@H](N)C#N)s1	259483016	573510569	/nfs/dbraw/zinc/51/05/69/573510569.db2.gz	CEKIOJOQXWDBCL-RXMQYKEDSA-N	0	0	183.236	0.545	10	30		ACEERN
COC1=C(N)C(=O)C(C)=C(C)C1=O	238421387	573510644	/nfs/dbraw/zinc/51/06/44/573510644.db2.gz	YBJIEWGWEQCAQS-UHFFFAOYSA-N	0	0	181.191	0.291	10	30		ACEERN
N#Cc1ccnc(N[C@H]2C[C@@H]2CO)c1	307152836	573510652	/nfs/dbraw/zinc/51/06/52/573510652.db2.gz	ZELAVYYVTPTUQR-BDAKNGLRSA-N	0	0	189.218	0.746	10	30		ACEERN
O=C[C@H]1CCCn2cnnc21	107325159	573510738	/nfs/dbraw/zinc/51/07/38/573510738.db2.gz	BRDJBMAHVIYKNS-ZCFIWIBFSA-N	0	0	151.169	0.354	10	30		ACEERN
CC(C)(C)CNC(=O)C#N	258729002	573510769	/nfs/dbraw/zinc/51/07/69/573510769.db2.gz	QQYNZOGYNJTGHE-UHFFFAOYSA-N	0	0	140.186	0.672	10	30		ACEERN
N#CC1(CN2CCN(C=O)CC2)CC1	258723830	573511894	/nfs/dbraw/zinc/51/18/94/573511894.db2.gz	UJEAPNGXFCSOCJ-UHFFFAOYSA-N	0	0	193.250	0.064	10	30		ACEERN
O=C[C@H]1CCCc2nncn21	107325178	573510792	/nfs/dbraw/zinc/51/07/92/573510792.db2.gz	SMSPCQZZGQLTHC-ZCFIWIBFSA-N	0	0	151.169	0.354	10	30		ACEERN
Cc1cncn1C(=O)C[C@@H](N)C#N	259481785	573510953	/nfs/dbraw/zinc/51/09/53/573510953.db2.gz	CBCDDMPUPBZQGY-SSDOTTSWSA-N	0	0	178.195	0.073	10	30		ACEERN
C=C1C(=O)C[C@H]2CC(=O)OC[C@@H]12	224217995	573510849	/nfs/dbraw/zinc/51/08/49/573510849.db2.gz	QBUJXQRZTIAEJG-BQBZGAKWSA-N	0	0	166.176	0.695	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@H](CC2CC2)N1	259481518	573510879	/nfs/dbraw/zinc/51/08/79/573510879.db2.gz	BYFRVJZSLQZIRZ-IUCAKERBSA-N	0	0	178.235	1.000	10	30		ACEERN
C=C[C@@H](CO)NC[C@H](C#N)C(C)C	717461520	573510941	/nfs/dbraw/zinc/51/09/41/573510941.db2.gz	BDYFQJAIEUSZAX-UWVGGRQHSA-N	0	0	182.267	0.919	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@H](CC2CC2)N1	259481514	573511043	/nfs/dbraw/zinc/51/10/43/573511043.db2.gz	BYFRVJZSLQZIRZ-DTWKUNHWSA-N	0	0	178.235	1.000	10	30		ACEERN
C#CCCOC(=O)[C@H]1C[C@@H]1[N+](=O)[O-]	308397334	573511057	/nfs/dbraw/zinc/51/10/57/573511057.db2.gz	FUYOLAMVZLAJFM-BQBZGAKWSA-N	0	0	183.163	0.218	10	30		ACEERN
O=C[C@H]1CCCn2nncc21	107325136	573511060	/nfs/dbraw/zinc/51/10/60/573511060.db2.gz	FGINZJKOEJCRIU-ZCFIWIBFSA-N	0	0	151.169	0.354	10	30		ACEERN
CN(CCC1CCOCC1)C(=O)C#N	258725166	573511075	/nfs/dbraw/zinc/51/10/75/573511075.db2.gz	QDBOAOOPZHXZKP-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H]1O[C@H](OC=O)C=CC1=O	238422616	573511939	/nfs/dbraw/zinc/51/19/39/573511939.db2.gz	ZPDVKJBIJICNKM-FSPLSTOPSA-N	0	0	156.137	0.030	10	30		ACEERN
N#Cc1nc(C2CCOCC2)no1	259482965	573511146	/nfs/dbraw/zinc/51/11/46/573511146.db2.gz	CDFRWSXUFFZEMP-UHFFFAOYSA-N	0	0	179.179	0.835	10	30		ACEERN
Cc1cc(-c2nc(C#N)c[nH]2)n(C)n1	259481608	573511171	/nfs/dbraw/zinc/51/11/71/573511171.db2.gz	BYTGVWWIMUMASG-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
N#C[C@@]1(N)C[C@@H]2CCCN2C1	211871823	573511200	/nfs/dbraw/zinc/51/12/00/573511200.db2.gz	GDJVAZCWKNKGEL-YUMQZZPRSA-N	0	0	151.213	0.076	10	30		ACEERN
C#C[C@@H](C)[NH2+]Cc1c[nH]nc1C(=O)[O-]	308552983	573511213	/nfs/dbraw/zinc/51/12/13/573511213.db2.gz	QZMDQVXEFRHLQN-ZCFIWIBFSA-N	0	0	193.206	0.219	10	30		ACEERN
C[C@H](O)[C@H]1CC(=O)C=CO1	238422687	573511904	/nfs/dbraw/zinc/51/19/04/573511904.db2.gz	FLSXRNQBNLRBFP-CAHLUQPWSA-N	0	0	142.154	0.239	10	30		ACEERN
N#CC(=O)NCC1CCC1	258721365	573511349	/nfs/dbraw/zinc/51/13/49/573511349.db2.gz	PTCNBULNBQOHAC-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
CCS(=O)(=O)CCCC=O	83443157	573511509	/nfs/dbraw/zinc/51/15/09/573511509.db2.gz	LPWDPHGIEUSIDH-UHFFFAOYSA-N	0	0	164.226	0.400	10	30		ACEERN
Cn1c(CC#N)nnc1-c1cnoc1	259482947	573511599	/nfs/dbraw/zinc/51/15/99/573511599.db2.gz	CCYVTOQWSQILTQ-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H]1OCC	308396836	573511707	/nfs/dbraw/zinc/51/17/07/573511707.db2.gz	DRMJFOZVPZFBCV-YUMQZZPRSA-N	0	0	198.291	0.261	10	30		ACEERN
Cc1n[nH]cc1CC(N)=NO	107326195	573511718	/nfs/dbraw/zinc/51/17/18/573511718.db2.gz	KFFMEPPEWUOSHZ-UHFFFAOYSA-N	0	0	154.173	0.007	10	30		ACEERN
C=CC[C@H](CO)Nc1cncc(N)n1	308602528	573511743	/nfs/dbraw/zinc/51/17/43/573511743.db2.gz	BCDBRSFGIWOLPW-SSDOTTSWSA-N	0	0	194.238	0.408	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]2CC[C@@H]1C2	216075825	573511750	/nfs/dbraw/zinc/51/17/50/573511750.db2.gz	AVRONOYBTDLBBI-RRKCRQDMSA-N	0	0	155.197	0.928	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@@H](CC2CC2)N1	259481524	573511785	/nfs/dbraw/zinc/51/17/85/573511785.db2.gz	BYFRVJZSLQZIRZ-RKDXNWHRSA-N	0	0	178.235	1.000	10	30		ACEERN
CNC(=O)CNc1ccnc(C#N)c1	61811640	573513171	/nfs/dbraw/zinc/51/31/71/573513171.db2.gz	GISRWFRZXTVLSX-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
CN(C(=O)C#N)c1ccc[nH]1	258723497	573512721	/nfs/dbraw/zinc/51/27/21/573512721.db2.gz	PZRMKZODKXRSPA-UHFFFAOYSA-N	0	0	149.153	0.501	10	30		ACEERN
N#CCNCCc1cc[nH]c1	258725518	573513187	/nfs/dbraw/zinc/51/31/87/573513187.db2.gz	GRQDAMCOFXCXOK-UHFFFAOYSA-N	0	0	149.197	0.670	10	30		ACEERN
CN(C)c1ncc(CC=O)o1	107326111	573512777	/nfs/dbraw/zinc/51/27/77/573512777.db2.gz	VASPRHSCHUOBJA-UHFFFAOYSA-N	0	0	154.169	0.482	10	30		ACEERN
C=C1C(=O)C[C@@H]2CC(=O)OC[C@@H]12	224218082	573512823	/nfs/dbraw/zinc/51/28/23/573512823.db2.gz	QBUJXQRZTIAEJG-RQJHMYQMSA-N	0	0	166.176	0.695	10	30		ACEERN
C=C[C@H](CO)NC[C@@H](C#N)C(C)C	717461516	573512869	/nfs/dbraw/zinc/51/28/69/573512869.db2.gz	BDYFQJAIEUSZAX-NXEZZACHSA-N	0	0	182.267	0.919	10	30		ACEERN
C[C@H](C=O)SCCO	238422650	573512873	/nfs/dbraw/zinc/51/28/73/573512873.db2.gz	VWTWOWURVUEXOA-RXMQYKEDSA-N	0	0	134.200	0.299	10	30		ACEERN
C=CC[C@@H](CO)Nc1cncc(N)n1	308602531	573512890	/nfs/dbraw/zinc/51/28/90/573512890.db2.gz	BCDBRSFGIWOLPW-ZETCQYMHSA-N	0	0	194.238	0.408	10	30		ACEERN
C=CC(=O)[C@H](C)[C@H](O)C=C	238422573	573513196	/nfs/dbraw/zinc/51/31/96/573513196.db2.gz	KGVPLOJWINGMPD-RNFRBKRXSA-N	0	0	140.182	0.925	10	30		ACEERN
N#CC=C1CC(=O)N(c2cn[nH]c2)N1	259481700	573512940	/nfs/dbraw/zinc/51/29/40/573512940.db2.gz	BZXQDKWFWAKKBH-UHFFFAOYSA-N	0	0	189.178	0.416	10	30		ACEERN
N#C[C@@]1(N)C[C@H]2CCCN2C1	211871759	573513005	/nfs/dbraw/zinc/51/30/05/573513005.db2.gz	GDJVAZCWKNKGEL-SFYZADRCSA-N	0	0	151.213	0.076	10	30		ACEERN
COc1ncc(CC=O)cn1	107325410	573513041	/nfs/dbraw/zinc/51/30/41/573513041.db2.gz	IZNMKEMENBEFPF-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
COc1ncncc1CC=O	107325408	573513043	/nfs/dbraw/zinc/51/30/43/573513043.db2.gz	HGWCAQWKXRDANY-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@H]1OCC	308396833	573513106	/nfs/dbraw/zinc/51/31/06/573513106.db2.gz	DRMJFOZVPZFBCV-JGVFFNPUSA-N	0	0	198.291	0.261	10	30		ACEERN
COc1nccc(CC=O)n1	107325404	573513337	/nfs/dbraw/zinc/51/33/37/573513337.db2.gz	CJCBIRNYXWGMMD-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
COc1ccc(CC=O)nn1	107325413	573513421	/nfs/dbraw/zinc/51/34/21/573513421.db2.gz	BEHDBDHUCZEATF-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
C#CCCC(=O)N[C@H](C#N)C1CC1	308396350	573513522	/nfs/dbraw/zinc/51/35/22/573513522.db2.gz	DTUQUXUXVYAYFF-SECBINFHSA-N	0	0	176.219	0.818	10	30		ACEERN
C[C@H](O)[C@H]1CC=CC1=O	238423111	573513623	/nfs/dbraw/zinc/51/36/23/573513623.db2.gz	VGURITMVXBFWPA-NTSWFWBYSA-N	0	0	126.155	0.512	10	30		ACEERN
C#C[C@@H](CC)OC(=O)COC	393639499	573513640	/nfs/dbraw/zinc/51/36/40/573513640.db2.gz	SDXROOMBMURLMU-ZETCQYMHSA-N	0	0	156.181	0.588	10	30		ACEERN
C=C[C@@H](CO)NCc1nccn1CC	308605597	573515150	/nfs/dbraw/zinc/51/51/50/573515150.db2.gz	POCAFIXMOXPUGZ-VIFPVBQESA-N	0	0	195.266	0.540	10	30		ACEERN
O=C(CS)NCCc1cc[nH]c1	258732906	573517797	/nfs/dbraw/zinc/51/77/97/573517797.db2.gz	REXDFNQFMCPJDI-UHFFFAOYSA-N	0	0	184.264	0.603	10	30		ACEERN
Cc1nc2n(n1)CC[C@@H](C=O)C2	107328836	573516886	/nfs/dbraw/zinc/51/68/86/573516886.db2.gz	IPLZFEXFIWFXMM-SSDOTTSWSA-N	0	0	165.196	0.348	10	30		ACEERN
CCn1ncc(CC=O)c1C	107325463	573515023	/nfs/dbraw/zinc/51/50/23/573515023.db2.gz	YJFHMXWBJKEECE-UHFFFAOYSA-N	0	0	152.197	0.953	10	30		ACEERN
C[C@H](C#N)NC/C=C\CO	717462717	573515121	/nfs/dbraw/zinc/51/51/21/573515121.db2.gz	FXBMYVOFLPRDMD-SKRYNEFJSA-N	0	0	140.186	0.037	10	30		ACEERN
CC[C@H](C#N)NCC(C)(C)O	83464525	573515277	/nfs/dbraw/zinc/51/52/77/573515277.db2.gz	WGRUDGOIAHWLAM-SSDOTTSWSA-N	0	0	156.229	0.649	10	30		ACEERN
CCN1NC(=CC=O)CC1=O	107326104	573515434	/nfs/dbraw/zinc/51/54/34/573515434.db2.gz	HHPUEDLMCMUUNW-UHFFFAOYSA-N	0	0	154.169	0.350	10	30		ACEERN
C#C[C@@]1(O)CC[C@H](C)OC1	401947753	573515466	/nfs/dbraw/zinc/51/54/66/573515466.db2.gz	KACRQGDDRRDNRI-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
COc1ncnc2noc(C#N)c12	259484929	573515513	/nfs/dbraw/zinc/51/55/13/573515513.db2.gz	AQZLVJVWVJPIOC-UHFFFAOYSA-N	0	0	176.135	0.498	10	30		ACEERN
C[C@]1(C2CC2)CC(=O)N(CCC=O)O1	257822541	573515551	/nfs/dbraw/zinc/51/55/51/573515551.db2.gz	GHXIHWMIVDMTOZ-SNVBAGLBSA-N	0	0	197.234	0.908	10	30		ACEERN
Cc1cc(C)c(/C(N)=N\O)o1	107326123	573515608	/nfs/dbraw/zinc/51/56/08/573515608.db2.gz	QAIMAPUFKVCJHP-UHFFFAOYSA-N	0	0	154.169	0.991	10	30		ACEERN
C[C@@]1(C2CC2)CC(=O)N(CCC=O)O1	257822539	573515626	/nfs/dbraw/zinc/51/56/26/573515626.db2.gz	GHXIHWMIVDMTOZ-JTQLQIEISA-N	0	0	197.234	0.908	10	30		ACEERN
Cn1cc(-c2n[nH]cc2CC#N)cn1	259484544	573515720	/nfs/dbraw/zinc/51/57/20/573515720.db2.gz	CGOXFHCBTKURSP-UHFFFAOYSA-N	0	0	187.206	0.876	10	30		ACEERN
Cc1ncc(O)c(CC=O)n1	107325418	573515765	/nfs/dbraw/zinc/51/57/65/573515765.db2.gz	NTQWFTZONIPULD-UHFFFAOYSA-N	0	0	152.153	0.232	10	30		ACEERN
N#C[C@@H](CO)NCc1cccs1	130188087	573515773	/nfs/dbraw/zinc/51/57/73/573515773.db2.gz	OPOVEXXVYGXBBM-ZETCQYMHSA-N	0	0	182.248	0.722	10	30		ACEERN
C[C@H](C#CCO)NC(=O)OC(C)(C)C	238422064	573515862	/nfs/dbraw/zinc/51/58/62/573515862.db2.gz	JCWWVVKTDQRWQI-MRVPVSSYSA-N	0	0	199.250	0.895	10	30		ACEERN
N#C[C@H]1Cc2nc3c(n2C1)OCC3	259484786	573515961	/nfs/dbraw/zinc/51/59/61/573515961.db2.gz	APIBENHGZHKKFN-ZCFIWIBFSA-N	0	0	175.191	0.514	10	30		ACEERN
CN(C)c1nc(CC=O)co1	107326130	573515972	/nfs/dbraw/zinc/51/59/72/573515972.db2.gz	PLJWQQRKTFQZCT-UHFFFAOYSA-N	0	0	154.169	0.482	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1cn[nH]c1	308400707	573516000	/nfs/dbraw/zinc/51/60/00/573516000.db2.gz	GZKUQOOEYYULFF-QMMMGPOBSA-N	0	0	178.191	0.978	10	30		ACEERN
C#C[C@@H](O)c1cnc(OC)nc1OC	238422076	573516074	/nfs/dbraw/zinc/51/60/74/573516074.db2.gz	SJVMHSLZBFOHHR-SSDOTTSWSA-N	0	0	194.190	0.160	10	30		ACEERN
C#C[C@]1(O)CC[C@H](C)OC1	401947757	573516098	/nfs/dbraw/zinc/51/60/98/573516098.db2.gz	KACRQGDDRRDNRI-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
O=CCc1csc(CCCO)n1	258046585	573516107	/nfs/dbraw/zinc/51/61/07/573516107.db2.gz	KRKRWESCMWQKHC-UHFFFAOYSA-N	0	0	185.248	0.809	10	30		ACEERN
C=CC[C@@H]1NN(C(C)=O)[C@H](CO)[C@@H]1C	308603781	573516399	/nfs/dbraw/zinc/51/63/99/573516399.db2.gz	VUXKTQFRHIDCMM-FKTZTGRPSA-N	0	0	198.266	0.295	10	30		ACEERN
N#CC(=O)NCCc1cc[nH]c1	258734817	573516516	/nfs/dbraw/zinc/51/65/16/573516516.db2.gz	ROUPLYOBAQNJON-UHFFFAOYSA-N	0	0	163.180	0.197	10	30		ACEERN
N#C[C@@H]1Cc2nc3c(n2C1)OCC3	259484783	573516559	/nfs/dbraw/zinc/51/65/59/573516559.db2.gz	APIBENHGZHKKFN-LURJTMIESA-N	0	0	175.191	0.514	10	30		ACEERN
CO[C@@H](C)CN(C)C(=O)C1(C#N)CC1	308604577	573516699	/nfs/dbraw/zinc/51/66/99/573516699.db2.gz	WBKRLNAYHPUNCS-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
O=CCc1ccn2cnnc2c1	107327196	573516805	/nfs/dbraw/zinc/51/68/05/573516805.db2.gz	JLSGMCSJVYUEKM-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
C/N=C/c1cn(C[C@H]2CCOC2)nn1	686246036	573516814	/nfs/dbraw/zinc/51/68/14/573516814.db2.gz	VMCOIXSLPLSREU-OPWUTIMJSA-N	0	0	194.238	0.363	10	30		ACEERN
C=CC[C@@H]1NN(C(C)=O)[C@@H](CO)[C@@H]1C	308603784	573516843	/nfs/dbraw/zinc/51/68/43/573516843.db2.gz	VUXKTQFRHIDCMM-JEZHCXPESA-N	0	0	198.266	0.295	10	30		ACEERN
C[C@H](C#N)NC/C=C/CO	717462720	573516997	/nfs/dbraw/zinc/51/69/97/573516997.db2.gz	FXBMYVOFLPRDMD-TYWZFMJISA-N	0	0	140.186	0.037	10	30		ACEERN
C=C=C(C#CC[C@H](C)O)[C@H](C)O	238423640	573517000	/nfs/dbraw/zinc/51/70/00/573517000.db2.gz	XMBRJSMUOHNFDQ-IUCAKERBSA-N	0	0	166.220	0.853	10	30		ACEERN
Cc1cc2n(n1)CC[C@H](C=O)C2	107328320	573517027	/nfs/dbraw/zinc/51/70/27/573517027.db2.gz	KLQGTOAKJGCKDH-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
O=CCc1ccc2nncn2c1	107327198	573517082	/nfs/dbraw/zinc/51/70/82/573517082.db2.gz	QWVWMPKYPYJABF-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
C/N=C/c1cn(C[C@@H]2CCOC2)nn1	686246035	573517085	/nfs/dbraw/zinc/51/70/85/573517085.db2.gz	VMCOIXSLPLSREU-JVVDXDAESA-N	0	0	194.238	0.363	10	30		ACEERN
C#CCCNC(=O)[C@@](C)(O)CCC	308400732	573517109	/nfs/dbraw/zinc/51/71/09/573517109.db2.gz	HBAGARNPTFTHQD-JTQLQIEISA-N	0	0	183.251	0.677	10	30		ACEERN
C#CCCC(=O)NCC[C@@H](C)OC	388692999	573517126	/nfs/dbraw/zinc/51/71/26/573517126.db2.gz	LHCOEMBRNTVZBT-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
C[C@@H]1CC(NN(C)C)=CC1=O	238424526	573517132	/nfs/dbraw/zinc/51/71/32/573517132.db2.gz	XXIGOOPFWDXIGV-ZCFIWIBFSA-N	0	0	154.213	0.545	10	30		ACEERN
O=CCc1cccc2nncn12	107327200	573517149	/nfs/dbraw/zinc/51/71/49/573517149.db2.gz	VETDQIRRGYMZEZ-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
Cc1nc2n(n1)C[C@@H](C=O)CC2	107328825	573517155	/nfs/dbraw/zinc/51/71/55/573517155.db2.gz	CJCMMDWXVCULNU-ZETCQYMHSA-N	0	0	165.196	0.348	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCC(=O)C1	86618057	573517207	/nfs/dbraw/zinc/51/72/07/573517207.db2.gz	BIDUYNUFEZAVJP-QMMMGPOBSA-N	0	0	177.207	0.457	10	30		ACEERN
C=C[C@@H](CO)N[C@H](C)c1nccn1C	308604234	573517247	/nfs/dbraw/zinc/51/72/47/573517247.db2.gz	BJFBMGGUJMHPSG-BDAKNGLRSA-N	0	0	195.266	0.618	10	30		ACEERN
C[C@@H](C#N)NC/C=C\CO	717462721	573517268	/nfs/dbraw/zinc/51/72/68/573517268.db2.gz	FXBMYVOFLPRDMD-XDVGHUOJSA-N	0	0	140.186	0.037	10	30		ACEERN
C=C=C(C#CC[C@H](C)O)[C@@H](C)O	238423623	573517298	/nfs/dbraw/zinc/51/72/98/573517298.db2.gz	XMBRJSMUOHNFDQ-DTWKUNHWSA-N	0	0	166.220	0.853	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1cn[nH]c1	308400706	573517299	/nfs/dbraw/zinc/51/72/99/573517299.db2.gz	GZKUQOOEYYULFF-MRVPVSSYSA-N	0	0	178.191	0.978	10	30		ACEERN
Cc1nc2n(n1)C[C@H](C=O)CC2	107328823	573517377	/nfs/dbraw/zinc/51/73/77/573517377.db2.gz	CJCMMDWXVCULNU-SSDOTTSWSA-N	0	0	165.196	0.348	10	30		ACEERN
N#Cc1nonc1-c1ncns1	259484563	573517425	/nfs/dbraw/zinc/51/74/25/573517425.db2.gz	CHIBFFLVBLXINB-UHFFFAOYSA-N	0	0	179.164	0.460	10	30		ACEERN
C=C[C@@H](CO)N[C@@H](C)c1nccn1C	308604236	573517542	/nfs/dbraw/zinc/51/75/42/573517542.db2.gz	BJFBMGGUJMHPSG-IUCAKERBSA-N	0	0	195.266	0.618	10	30		ACEERN
N#Cc1ccc(/C(N)=N\O)cn1	107327476	573517585	/nfs/dbraw/zinc/51/75/85/573517585.db2.gz	KVDMZUDRDXASQD-UHFFFAOYSA-N	0	0	162.152	0.048	10	30		ACEERN
Cc1nc2n(n1)[C@H](C=O)CCC2	107328812	573517718	/nfs/dbraw/zinc/51/77/18/573517718.db2.gz	MZHPLLXGHZWDBB-ZETCQYMHSA-N	0	0	165.196	0.663	10	30		ACEERN
N#Cc1cc2ncncc2[nH]1	259613974	573517716	/nfs/dbraw/zinc/51/77/16/573517716.db2.gz	FCPAVNQZQPSJQQ-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
Cn1[nH]c(=O)c(C2CC2)c1C#N	259484095	573517754	/nfs/dbraw/zinc/51/77/54/573517754.db2.gz	RSFDPSYLRBQTEC-UHFFFAOYSA-N	0	0	163.180	0.875	10	30		ACEERN
C[C@@H]1O[C@]1(C(N)=O)c1ccccc1	238424093	573517814	/nfs/dbraw/zinc/51/78/14/573517814.db2.gz	TUFALWQHQLVFSJ-XVKPBYJWSA-N	0	0	177.203	0.786	10	30		ACEERN
C=CC[C@@H]1NN(C(C)=O)[C@@H](CO)[C@H]1C	308603782	573517912	/nfs/dbraw/zinc/51/79/12/573517912.db2.gz	VUXKTQFRHIDCMM-HGNGGELXSA-N	0	0	198.266	0.295	10	30		ACEERN
CC[C@@H](C#N)NCC(C)(C)O	83464524	573517918	/nfs/dbraw/zinc/51/79/18/573517918.db2.gz	WGRUDGOIAHWLAM-ZETCQYMHSA-N	0	0	156.229	0.649	10	30		ACEERN
CO[C@]1(C)C[C@H](O)[C@@H]2CC(=O)C=C21	238423910	573517941	/nfs/dbraw/zinc/51/79/41/573517941.db2.gz	UTAVHCYGMQLQAY-FKTZTGRPSA-N	0	0	182.219	0.672	10	30		ACEERN
Cc1cc2n(n1)C[C@H](C=O)CC2	107328317	573518160	/nfs/dbraw/zinc/51/81/60/573518160.db2.gz	FGIWMEVDIWBSHY-MRVPVSSYSA-N	0	0	164.208	0.953	10	30		ACEERN
O=CCc1cccn2ncnc12	107327192	573518166	/nfs/dbraw/zinc/51/81/66/573518166.db2.gz	OTFCLARMKJGUOL-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
COCCN[C@@H](C#N)c1cn(C)cn1	308602970	573518171	/nfs/dbraw/zinc/51/81/71/573518171.db2.gz	FWEJOAPUFDRUCY-QMMMGPOBSA-N	0	0	194.238	0.221	10	30		ACEERN
CN(Cc1ccccn1)C(=O)C#N	258740572	573518301	/nfs/dbraw/zinc/51/83/01/573518301.db2.gz	SDYHBBPKRCDQQM-UHFFFAOYSA-N	0	0	175.191	0.564	10	30		ACEERN
O=CCc1ccc2n[nH]nc2c1	107327144	573518307	/nfs/dbraw/zinc/51/83/07/573518307.db2.gz	JJLCLUFONIVWMR-UHFFFAOYSA-N	0	0	161.164	0.699	10	30		ACEERN
C#CCCCNC1(C(=O)OC)CC1	308400700	573518325	/nfs/dbraw/zinc/51/83/25/573518325.db2.gz	GZDGRZQHXGHNQE-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
O=CCc1cc2ncccn2n1	107327154	573518338	/nfs/dbraw/zinc/51/83/38/573518338.db2.gz	AKYJLULSZJNUDW-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
O=CCc1cccn2nncc12	107327182	573518390	/nfs/dbraw/zinc/51/83/90/573518390.db2.gz	FOYZSPGILYEDTP-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
C=CC[C@@H]1NN(C(C)=O)[C@H](CO)[C@H]1C	308603785	573518502	/nfs/dbraw/zinc/51/85/02/573518502.db2.gz	VUXKTQFRHIDCMM-UJNFCWOMSA-N	0	0	198.266	0.295	10	30		ACEERN
CCCN(C)C(=O)C1(C#N)COC1	258736878	573518660	/nfs/dbraw/zinc/51/86/60/573518660.db2.gz	JMKDIGPOJLJKLL-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
Cc1nc2n(n1)[C@@H](C=O)CCC2	107328815	573518551	/nfs/dbraw/zinc/51/85/51/573518551.db2.gz	MZHPLLXGHZWDBB-SSDOTTSWSA-N	0	0	165.196	0.663	10	30		ACEERN
O=CCc1cnc2[nH]cnc2c1	107327151	573518586	/nfs/dbraw/zinc/51/85/86/573518586.db2.gz	HTSIAIJCXPTWMX-UHFFFAOYSA-N	0	0	161.164	0.699	10	30		ACEERN
COCCN[C@H](C#N)c1cn(C)cn1	308602969	573518587	/nfs/dbraw/zinc/51/85/87/573518587.db2.gz	FWEJOAPUFDRUCY-MRVPVSSYSA-N	0	0	194.238	0.221	10	30		ACEERN
CN(C)c1cccc(CC=O)n1	107328192	573518595	/nfs/dbraw/zinc/51/85/95/573518595.db2.gz	ZMTGBNWNYRIJPV-UHFFFAOYSA-N	0	0	164.208	0.889	10	30		ACEERN
CCO[C@H]1CC(=NN)[C@@H]1OC	393640439	573527376	/nfs/dbraw/zinc/52/73/76/573527376.db2.gz	VCAAHOZLBKJNHM-BQBZGAKWSA-N	0	0	158.201	0.125	10	30		ACEERN
O=CCN1OC2(CCCC2)CC1=O	257823298	573519845	/nfs/dbraw/zinc/51/98/45/573519845.db2.gz	GIUNDNMUSYJQTO-UHFFFAOYSA-N	0	0	183.207	0.662	10	30		ACEERN
C[C@H](O)[C@H]1CCC=CC1=O	238423619	573519846	/nfs/dbraw/zinc/51/98/46/573519846.db2.gz	DXRXLXGIQHEZPT-NKWVEPMBSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@@H]1O[C@](C)(C=O)[C@@H]2O[C@]12C	238423926	573519849	/nfs/dbraw/zinc/51/98/49/573519849.db2.gz	SFHLCELTHFQCTQ-RULNZFCNSA-N	0	0	156.181	0.520	10	30		ACEERN
O=CCc1cnn2cccnc12	107327162	573519882	/nfs/dbraw/zinc/51/98/82/573519882.db2.gz	AUUOQIQHMNJECS-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
N#CCc1[nH]c(=O)nc2c1COC2	259484818	573519957	/nfs/dbraw/zinc/51/99/57/573519957.db2.gz	APSZOBPXDMEHJO-UHFFFAOYSA-N	0	0	177.163	0.278	10	30		ACEERN
C[C@@H]1O[C@]1(C)C#CCO	238424128	573519979	/nfs/dbraw/zinc/51/99/79/573519979.db2.gz	WYWSMNQVXSIHBJ-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
CN(C)c1nccc(CC=O)n1	107328737	573519995	/nfs/dbraw/zinc/51/99/95/573519995.db2.gz	JOTMHMSZTZBYBT-UHFFFAOYSA-N	0	0	165.196	0.284	10	30		ACEERN
CN(C)c1cc(CC=O)ncn1	107328740	573520039	/nfs/dbraw/zinc/52/00/39/573520039.db2.gz	VQGLILSQEPKNJY-UHFFFAOYSA-N	0	0	165.196	0.284	10	30		ACEERN
COC(=O)C1(NCC2(C#N)CC2)CC1	308603319	573520092	/nfs/dbraw/zinc/52/00/92/573520092.db2.gz	OWRPYZXSQMCKHP-UHFFFAOYSA-N	0	0	194.234	0.585	10	30		ACEERN
CO[C@]1(C)C[C@@H](O)[C@@H]2CC(=O)C=C21	238423844	573520128	/nfs/dbraw/zinc/52/01/28/573520128.db2.gz	UTAVHCYGMQLQAY-SZEHBUNVSA-N	0	0	182.219	0.672	10	30		ACEERN
O=CCc1cccc2cnnn12	107327176	573520142	/nfs/dbraw/zinc/52/01/42/573520142.db2.gz	HYJITPFIRXVKSS-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
CC(C)Cn1nc(C#N)cc1N	259485028	573520305	/nfs/dbraw/zinc/52/03/05/573520305.db2.gz	ASWIRUWPOYFZEI-UHFFFAOYSA-N	0	0	164.212	0.993	10	30		ACEERN
COCCOC[C@@H](C#N)NCC1CC1	308605037	573520334	/nfs/dbraw/zinc/52/03/34/573520334.db2.gz	WEWHZENQTUTVRS-SNVBAGLBSA-N	0	0	198.266	0.541	10	30		ACEERN
O=CCc1ccc2cnnn2c1	107327178	573520352	/nfs/dbraw/zinc/52/03/52/573520352.db2.gz	UJDDLNUGEDKPDP-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
N#Cc1cc(/C(N)=N\O)ccn1	107327480	573520366	/nfs/dbraw/zinc/52/03/66/573520366.db2.gz	ZAAIMXVFMRTBRP-UHFFFAOYSA-N	0	0	162.152	0.048	10	30		ACEERN
O=CCc1cccc2n[nH]nc12	107327141	573520473	/nfs/dbraw/zinc/52/04/73/573520473.db2.gz	VVIFWTITCWPHKV-UHFFFAOYSA-N	0	0	161.164	0.699	10	30		ACEERN
CN(CCC#N)[C@H]1CCC(=O)C1	86618061	573520508	/nfs/dbraw/zinc/52/05/08/573520508.db2.gz	SBVJAWJBMMFICO-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
Cc1ccc(C/C(N)=N/O)nc1	107328754	573520561	/nfs/dbraw/zinc/52/05/61/573520561.db2.gz	FLKGERUIQRITSY-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
CO[C@H](C)CN(C)C(=O)C1(C#N)CC1	308604575	573520580	/nfs/dbraw/zinc/52/05/80/573520580.db2.gz	WBKRLNAYHPUNCS-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](O)C1=CC[C@@H](C#N)N(C)C1	238424514	573520589	/nfs/dbraw/zinc/52/05/89/573520589.db2.gz	QVTVAKJRERIJFT-APPZFPTMSA-N	0	0	166.224	0.521	10	30		ACEERN
C=C(CO)C[C@H](C)O	238424513	573520615	/nfs/dbraw/zinc/52/06/15/573520615.db2.gz	BNHFXUGPCMLUSH-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
C[C@H](C#N)NCC1(O)CCCC1	83466252	573520709	/nfs/dbraw/zinc/52/07/09/573520709.db2.gz	YYXDFPBDCBUXSN-MRVPVSSYSA-N	0	0	168.240	0.793	10	30		ACEERN
CN(C(=O)CS)c1ccc[nH]1	258740712	573520770	/nfs/dbraw/zinc/52/07/70/573520770.db2.gz	SGPHPOZFXBGFIJ-UHFFFAOYSA-N	0	0	170.237	0.907	10	30		ACEERN
N#CCNCC1(O)CCCCC1	83466371	573520839	/nfs/dbraw/zinc/52/08/39/573520839.db2.gz	FALZCINUKWPGNT-UHFFFAOYSA-N	0	0	168.240	0.795	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCC(=O)C1	86618056	573520841	/nfs/dbraw/zinc/52/08/41/573520841.db2.gz	BIDUYNUFEZAVJP-MRVPVSSYSA-N	0	0	177.207	0.457	10	30		ACEERN
O=CCc1ccn2nncc2c1	107327180	573520859	/nfs/dbraw/zinc/52/08/59/573520859.db2.gz	FTLVXRORVYFKFC-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
N#Cc1cccc(/C(N)=N\O)n1	107327482	573520938	/nfs/dbraw/zinc/52/09/38/573520938.db2.gz	SDSVDDXLHGRKPA-UHFFFAOYSA-N	0	0	162.152	0.048	10	30		ACEERN
COC1=CC=CC(=CNO)C1=O	100534132	573520996	/nfs/dbraw/zinc/52/09/96/573520996.db2.gz	WOFJANXRJRDWNM-WAYWQWQTSA-N	0	0	167.164	0.518	10	30	in-vitro	ACEERN
C#C[C@@H](C)Sc1ccnc(=O)[nH]1	238423975	573521049	/nfs/dbraw/zinc/52/10/49/573521049.db2.gz	PMJSMTUNWWGYOY-ZCFIWIBFSA-N	0	0	180.232	0.884	10	30		ACEERN
Cc1nc2n(n1)CCC[C@H]2C=O	107328843	573521117	/nfs/dbraw/zinc/52/11/17/573521117.db2.gz	UGTRYCWCLTZODW-ZETCQYMHSA-N	0	0	165.196	0.663	10	30		ACEERN
O=CCc1ccn2ncnc2c1	107327190	573521174	/nfs/dbraw/zinc/52/11/74/573521174.db2.gz	WWCRVEOQJVNHHA-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
O=CCc1cnn2ccncc12	107327169	573521376	/nfs/dbraw/zinc/52/13/76/573521376.db2.gz	MOIVTDOCBQRAGA-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
CC1=CC(=O)[C@H](C)O[C@]1(C)O	238423957	573521193	/nfs/dbraw/zinc/52/11/93/573521193.db2.gz	PBKYIKPSTAUGAC-XPUUQOCRSA-N	0	0	156.181	0.629	10	30		ACEERN
O=CCc1cccc2ncnn12	107327185	573521234	/nfs/dbraw/zinc/52/12/34/573521234.db2.gz	GEEAEQMYDOUGQA-UHFFFAOYSA-N	0	0	161.164	0.471	10	30		ACEERN
CN(C)c1ncc(CC=O)cn1	107328751	573521249	/nfs/dbraw/zinc/52/12/49/573521249.db2.gz	XATQQORJWUJTRR-UHFFFAOYSA-N	0	0	165.196	0.284	10	30		ACEERN
COC1=CC=CC(=CNO)C1=O	100534130	573521255	/nfs/dbraw/zinc/52/12/55/573521255.db2.gz	WOFJANXRJRDWNM-AATRIKPKSA-N	0	0	167.164	0.518	10	30		ACEERN
CC[C@@](C)(O)CN[C@@H](C)C#N	83465566	573522248	/nfs/dbraw/zinc/52/22/48/573522248.db2.gz	YYJIBUQRPKDLQZ-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
CC(C)(C)C[C@@H](O)[C@@H](N)C#N	259614005	573522263	/nfs/dbraw/zinc/52/22/63/573522263.db2.gz	FDAPJTGPWQSORE-NKWVEPMBSA-N	0	0	156.229	0.634	10	30		ACEERN
Cc1nnc2n1CCC[C@H]2C=O	107328878	573523393	/nfs/dbraw/zinc/52/33/93/573523393.db2.gz	GSBSITUUBZOCSZ-ZETCQYMHSA-N	0	0	165.196	0.663	10	30		ACEERN
CC[C@](C)(O)CNCC#N	83465405	573523404	/nfs/dbraw/zinc/52/34/04/573523404.db2.gz	YOQLWVXIWPCFPK-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
C=C(C)c1nnc([C@H](N)[C@@H](C)O)o1	238426188	573523423	/nfs/dbraw/zinc/52/34/23/573523423.db2.gz	SZPHXAGUCUJFGC-PHDIDXHHSA-N	0	0	183.211	0.483	10	30		ACEERN
COc1ccc(C[C@@H]2O[C@H]2CO)cc1	308612669	573523066	/nfs/dbraw/zinc/52/30/66/573523066.db2.gz	YWARUFHXDGDHGE-QWRGUYRKSA-N	0	0	194.230	0.997	10	30		ACEERN
CN(CCc1cc[nH]c1)C(=O)CC#N	258746860	573523067	/nfs/dbraw/zinc/52/30/67/573523067.db2.gz	TUNWCENWYVORBE-UHFFFAOYSA-N	0	0	191.234	0.929	10	30		ACEERN
Cc1n[nH]c2c1C(=O)C[C@@H](C#N)C2	259486669	573523093	/nfs/dbraw/zinc/52/30/93/573523093.db2.gz	AUCPOIFUZHYEMX-LURJTMIESA-N	0	0	175.191	0.987	10	30		ACEERN
COc1ccc(C[C@H]2O[C@H]2CO)cc1	308612668	573523110	/nfs/dbraw/zinc/52/31/10/573523110.db2.gz	YWARUFHXDGDHGE-MNOVXSKESA-N	0	0	194.230	0.997	10	30		ACEERN
C=CC#CC[C@@H](C)O	238425999	573523203	/nfs/dbraw/zinc/52/32/03/573523203.db2.gz	JIRQZFVPLDGMEB-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
Cc1ccc(C(=O)N(C)CC=O)n1C	714706151	573523196	/nfs/dbraw/zinc/52/31/96/573523196.db2.gz	QVLLHCNMVSNALF-UHFFFAOYSA-N	0	0	194.234	0.604	10	30		ACEERN
N#Cc1c(C[NH3+])cc(O)cc1C(=O)[O-]	306283769	573523344	/nfs/dbraw/zinc/52/33/44/573523344.db2.gz	PMSYLZXRHMWBIA-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
C=CCO[C@@H](C)CNc1cnnn1C	308606551	573524415	/nfs/dbraw/zinc/52/44/15/573524415.db2.gz	WQBPOLBUWSYTJA-QMMMGPOBSA-N	0	0	196.254	0.818	10	30		ACEERN
C[C@H](C#N)NCC(C)(C)O	83464997	573524599	/nfs/dbraw/zinc/52/45/99/573524599.db2.gz	GTNPDWCSUBMAEK-ZCFIWIBFSA-N	0	0	142.202	0.259	10	30		ACEERN
COc1c(CC=O)occc1=O	107330709	573524655	/nfs/dbraw/zinc/52/46/55/573524655.db2.gz	BTRSQEZUJDQNJS-UHFFFAOYSA-N	0	0	168.148	0.390	10	30		ACEERN
CC[C@@](C)(O)CNCC#N	83465406	573524709	/nfs/dbraw/zinc/52/47/09/573524709.db2.gz	YOQLWVXIWPCFPK-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
CC=CC1=CC(=O)[C@H](O)[C@@H]1OC(C)=O	308613240	573524800	/nfs/dbraw/zinc/52/48/00/573524800.db2.gz	ZBCRFDOOGQJLEE-RWCMCFKCSA-N	0	0	196.202	0.364	10	30		ACEERN
O=CCCN1N[C@H](C2CCC2)CC1=O	257823666	573524903	/nfs/dbraw/zinc/52/49/03/573524903.db2.gz	GOSYWBHVGQQNDW-VIFPVBQESA-N	0	0	196.250	0.481	10	30		ACEERN
C=C=C(C#CC[C@@H](C)O)[C@@H](C)O	238425889	573524961	/nfs/dbraw/zinc/52/49/61/573524961.db2.gz	XMBRJSMUOHNFDQ-RKDXNWHRSA-N	0	0	166.220	0.853	10	30		ACEERN
CCc1cc(/C(N)=N\O)ncn1	107329534	573524965	/nfs/dbraw/zinc/52/49/65/573524965.db2.gz	BULROWDLTDPWAF-UHFFFAOYSA-N	0	0	166.184	0.134	10	30		ACEERN
O=CCCN1N[C@@H](C2CCC2)CC1=O	257823663	573524968	/nfs/dbraw/zinc/52/49/68/573524968.db2.gz	GOSYWBHVGQQNDW-SECBINFHSA-N	0	0	196.250	0.481	10	30		ACEERN
N#C[C@H](N)Cc1cn2c(n1)CCC2	259486952	573524986	/nfs/dbraw/zinc/52/49/86/573524986.db2.gz	AWOQSWHSCJBYLJ-SSDOTTSWSA-N	0	0	176.223	0.223	10	30		ACEERN
CC(C)(C)C[C@H](O)[C@H](N)C#N	259614011	573524999	/nfs/dbraw/zinc/52/49/99/573524999.db2.gz	FDAPJTGPWQSORE-RQJHMYQMSA-N	0	0	156.229	0.634	10	30		ACEERN
COc1ccncc1/C(N)=N\O	107330157	573525052	/nfs/dbraw/zinc/52/50/52/573525052.db2.gz	ATASRLKGEWHNBE-UHFFFAOYSA-N	0	0	167.168	0.185	10	30		ACEERN
N#Cc1ccc(C(=O)[O-])c(C[NH3+])c1F	306283252	573525085	/nfs/dbraw/zinc/52/50/85/573525085.db2.gz	PCKKYTBEZREYNI-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
COc1cncc(/C(N)=N\O)c1	107330145	573525135	/nfs/dbraw/zinc/52/51/35/573525135.db2.gz	JLCXCIGUSBLWDD-UHFFFAOYSA-N	0	0	167.168	0.185	10	30		ACEERN
N#CCNCC1(O)CCCC1	83466177	573525141	/nfs/dbraw/zinc/52/51/41/573525141.db2.gz	YZWSPAJQLMIQKK-UHFFFAOYSA-N	0	0	154.213	0.405	10	30		ACEERN
Cc1nc(C2(C#N)COC2)[nH]c1C	258744041	573525201	/nfs/dbraw/zinc/52/52/01/573525201.db2.gz	QLRAIVZEYUADHL-UHFFFAOYSA-N	0	0	177.207	0.818	10	30		ACEERN
C[C@H](C=O)C1=C([O-])[C@H](C)SC1=O	238425041	573525208	/nfs/dbraw/zinc/52/52/08/573525208.db2.gz	QKVWENWQBDTVGP-SRQIZXRXSA-N	0	0	186.232	0.669	10	30		ACEERN
NC(Cc1cccc(=O)[nH]1)=NO	107330141	573525244	/nfs/dbraw/zinc/52/52/44/573525244.db2.gz	SSCBPIQTPGXGIA-UHFFFAOYSA-N	0	0	167.168	0.076	10	30		ACEERN
CC(C)(C)[C@H]1CC(=O)N(CCC=O)N1	257823473	573525267	/nfs/dbraw/zinc/52/52/67/573525267.db2.gz	DXTMPELHVKGHDY-MRVPVSSYSA-N	0	0	198.266	0.727	10	30		ACEERN
C[C@H](O)/C=C/C(=O)[C@@H]1O[C@@H]1C	238432146	573525281	/nfs/dbraw/zinc/52/52/81/573525281.db2.gz	XJKMCBGDHUNZNX-MXXMHPRPSA-N	0	0	156.181	0.280	10	30		ACEERN
Cc1ccc(CNC(=O)C#N)o1	258752550	573525286	/nfs/dbraw/zinc/52/52/86/573525286.db2.gz	UNOMULLBSXUKBA-UHFFFAOYSA-N	0	0	164.164	0.728	10	30		ACEERN
CC(C)(C)C[C@@H](O)[C@H](N)C#N	259614009	573525308	/nfs/dbraw/zinc/52/53/08/573525308.db2.gz	FDAPJTGPWQSORE-RNFRBKRXSA-N	0	0	156.229	0.634	10	30		ACEERN
CCOc1ncncc1CC=O	107329409	573525420	/nfs/dbraw/zinc/52/54/20/573525420.db2.gz	PWWLIEXOTIWRAK-UHFFFAOYSA-N	0	0	166.180	0.617	10	30		ACEERN
CC(C)(C)N1C(=O)CCCN1CC=O	257823467	573525495	/nfs/dbraw/zinc/52/54/95/573525495.db2.gz	DXOBKCFFGOFIAO-UHFFFAOYSA-N	0	0	198.266	0.823	10	30		ACEERN
O=C(CCS)NCCc1ccc[nH]1	258752560	573525523	/nfs/dbraw/zinc/52/55/23/573525523.db2.gz	UNTQXACVUYIABR-UHFFFAOYSA-N	0	0	198.291	0.993	10	30		ACEERN
Cc1nnc2cc(C#N)ncc2n1	259486666	573525525	/nfs/dbraw/zinc/52/55/25/573525525.db2.gz	ATYZYDHDPQOVMK-UHFFFAOYSA-N	0	0	171.163	0.600	10	30		ACEERN
N#C[C@@H](N)Cc1cn2c(n1)CCC2	259486957	573525545	/nfs/dbraw/zinc/52/55/45/573525545.db2.gz	AWOQSWHSCJBYLJ-ZETCQYMHSA-N	0	0	176.223	0.223	10	30		ACEERN
C[C@H]1CN(CCS)C(=O)N1	259485365	573525630	/nfs/dbraw/zinc/52/56/30/573525630.db2.gz	OZBUSQSXRHODQH-YFKPBYRVSA-N	0	0	160.242	0.330	10	30		ACEERN
Cc1nnc2n1[C@H](C=O)CCC2	107328901	573525698	/nfs/dbraw/zinc/52/56/98/573525698.db2.gz	PEZQVXIRKAAPPS-ZETCQYMHSA-N	0	0	165.196	0.663	10	30		ACEERN
CC(C)(C)C[C@H](O)[C@@H](N)C#N	259614004	573525867	/nfs/dbraw/zinc/52/58/67/573525867.db2.gz	FDAPJTGPWQSORE-BQBZGAKWSA-N	0	0	156.229	0.634	10	30		ACEERN
C=C(C)/C(=C/C)C(N)=O	211881034	573525878	/nfs/dbraw/zinc/52/58/78/573525878.db2.gz	JLXBAMKPTFXTOB-XQRVVYSFSA-N	0	0	125.171	0.994	10	30		ACEERN
N#CCSc1nnco1	75321682	573526438	/nfs/dbraw/zinc/52/64/38/573526438.db2.gz	IYBLBXUHYWWASN-UHFFFAOYSA-N	0	0	141.155	0.685	10	30		ACEERN
C[C@@H](C#N)Cn1cnc2c1OCC2	259614010	573526073	/nfs/dbraw/zinc/52/60/73/573526073.db2.gz	HKZSMVHITWJSHH-ZETCQYMHSA-N	0	0	177.207	0.978	10	30		ACEERN
COc1cccc(CNC(=O)C#N)c1	258750832	573526101	/nfs/dbraw/zinc/52/61/01/573526101.db2.gz	UKZJZMBNOZSTLL-UHFFFAOYSA-N	0	0	190.202	0.835	10	30		ACEERN
C[C@H](C#N)Cn1cnc2c1OCC2	259614006	573526179	/nfs/dbraw/zinc/52/61/79/573526179.db2.gz	HKZSMVHITWJSHH-SSDOTTSWSA-N	0	0	177.207	0.978	10	30		ACEERN
COc1cnc(C)nc1CC=O	107329424	573526183	/nfs/dbraw/zinc/52/61/83/573526183.db2.gz	BETCQUGMUCMUMD-UHFFFAOYSA-N	0	0	166.180	0.535	10	30		ACEERN
COc1ncc(CC=O)c(C)n1	107329390	573526204	/nfs/dbraw/zinc/52/62/04/573526204.db2.gz	HUHHVNNMQNELSP-UHFFFAOYSA-N	0	0	166.180	0.535	10	30		ACEERN
C[C@@H]1OC=C2C(=O)NCC[C@H]2[C@@H]1C=O	238427702	573529020	/nfs/dbraw/zinc/52/90/20/573529020.db2.gz	GYAZYENIQWDBPA-BIIVOSGPSA-N	0	0	195.218	0.240	10	30		ACEERN
O=CCNCc1ccc2c(c1)OCO2	258751064	573527720	/nfs/dbraw/zinc/52/77/20/573527720.db2.gz	WXJRHBVIGKOEPJ-UHFFFAOYSA-N	0	0	193.202	0.704	10	30		ACEERN
C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O	238426297	573527797	/nfs/dbraw/zinc/52/77/97/573527797.db2.gz	WJLMQXVXCVMYJZ-RRKCRQDMSA-N	0	0	174.196	0.086	10	30		ACEERN
CSC1(C#N)CC(=O)C1	83484144	573527925	/nfs/dbraw/zinc/52/79/25/573527925.db2.gz	QTTVPUSRMLPTMK-UHFFFAOYSA-N	0	0	141.195	0.975	10	30		ACEERN
CC(C)c1n[nH]cc1/C(N)=N\O	107331152	573528033	/nfs/dbraw/zinc/52/80/33/573528033.db2.gz	WIQAFKTXJRXYBB-UHFFFAOYSA-N	0	0	168.200	0.628	10	30		ACEERN
O=CCc1cnc2n1CCS2	107331249	573528172	/nfs/dbraw/zinc/52/81/72/573528172.db2.gz	YURLROHPRNFROC-UHFFFAOYSA-N	0	0	168.221	0.730	10	30		ACEERN
C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1CC=O	238426315	573528179	/nfs/dbraw/zinc/52/81/79/573528179.db2.gz	WKRJPUMPGKOORZ-XLPZGREQSA-N	0	0	188.223	0.476	10	30		ACEERN
CN(C(=O)C#N)C1CCC1	258758172	573528201	/nfs/dbraw/zinc/52/82/01/573528201.db2.gz	VGBMPDVGQGYYAF-UHFFFAOYSA-N	0	0	138.170	0.521	10	30		ACEERN
COc1cc(C#N)cc(CC[NH3+])c1O	258059343	573528355	/nfs/dbraw/zinc/52/83/55/573528355.db2.gz	LIOBRKMUWHGTRF-UHFFFAOYSA-N	0	0	192.218	0.774	10	30		ACEERN
O=C(CS)NCc1cc[nH]c1	258754524	573528370	/nfs/dbraw/zinc/52/83/70/573528370.db2.gz	UWFIGWIBIQQIGO-UHFFFAOYSA-N	0	0	170.237	0.561	10	30		ACEERN
Cc1cc(O)c([C@H](C)O)o1	238426369	573528431	/nfs/dbraw/zinc/52/84/31/573528431.db2.gz	AEPALCUIRBAUQX-CAHLUQPWSA-N	0	0	142.154	0.239	10	30		ACEERN
N#Cc1cnc(SCCO)nc1N	306645363	573528436	/nfs/dbraw/zinc/52/84/36/573528436.db2.gz	ODEMPNVTFOXQLB-UHFFFAOYSA-N	0	0	196.235	0.015	10	30		ACEERN
CNC(=O)C1CCC(C#N)(NC)CC1	258759914	573528452	/nfs/dbraw/zinc/52/84/52/573528452.db2.gz	OYYWATLGXVBJMJ-UHFFFAOYSA-N	0	0	195.266	0.404	10	30		ACEERN
Cc1nn(C)cc1C/C(N)=N/O	107331164	573528496	/nfs/dbraw/zinc/52/84/96/573528496.db2.gz	AUGJPAXFPHXZAT-UHFFFAOYSA-N	0	0	168.200	0.017	10	30		ACEERN
CC(C)n1cc(/C(N)=N\O)cn1	107331182	573528520	/nfs/dbraw/zinc/52/85/20/573528520.db2.gz	SBPHAORUBHQTIV-UHFFFAOYSA-N	0	0	168.200	0.559	10	30		ACEERN
O=CCCc1cccc([C@H](O)CO)c1	258059137	573528530	/nfs/dbraw/zinc/52/85/30/573528530.db2.gz	LEDBFTPALLCIIU-LLVKDONJSA-N	0	0	194.230	0.844	10	30		ACEERN
C[C@H]1CC(=O)ON1C	206012140	573528647	/nfs/dbraw/zinc/52/86/47/573528647.db2.gz	AWISMWJBPZUFSJ-BYPYZUCNSA-N	0	0	115.132	0.169	10	30		ACEERN
CCO[C@H]1CC(N=N)[C@H]1OC	393640440	573528799	/nfs/dbraw/zinc/52/87/99/573528799.db2.gz	VCAAHOZLBKJNHM-NKWVEPMBSA-N	0	0	158.201	0.125	10	30		ACEERN
CCn1nccc1C/C(N)=N/O	107331166	573528806	/nfs/dbraw/zinc/52/88/06/573528806.db2.gz	JJQXBNBUHGCGJM-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
CCOC(=O)[C@@H](C#N)c1ccncn1	126394658	573528822	/nfs/dbraw/zinc/52/88/22/573528822.db2.gz	KFWNTZSTJIPOQF-ZETCQYMHSA-N	0	0	191.190	0.647	10	30		ACEERN
CC(=O)n1nc(C)c(C)c(C#N)c1=O	306641511	573529073	/nfs/dbraw/zinc/52/90/73/573529073.db2.gz	QTAKDAWCPJGMBA-UHFFFAOYSA-N	0	0	191.190	0.392	10	30		ACEERN
COc1nccc(N)c1[C@H](N)CC#N	238427662	573529159	/nfs/dbraw/zinc/52/91/59/573529159.db2.gz	NNAHLZGXHDVZLM-ZCFIWIBFSA-N	0	0	192.222	0.586	10	30		ACEERN
Cn1cnc([N+](=O)[O-])c1CC=O	107331446	573529200	/nfs/dbraw/zinc/52/92/00/573529200.db2.gz	KRLRVJMKRYQJHH-UHFFFAOYSA-N	0	0	169.140	0.070	10	30		ACEERN
CN1OC(=O)C[C@H]1c1ccncc1	206012075	573529420	/nfs/dbraw/zinc/52/94/20/573529420.db2.gz	DKFYMXLDNFPQTM-QMMMGPOBSA-N	0	0	178.191	0.916	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](C)[C@@H]1CO	688732522	573529456	/nfs/dbraw/zinc/52/94/56/573529456.db2.gz	UTCCDGKKSFICHR-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
CNc1cc(N(C)CC#N)ncn1	258754939	573529527	/nfs/dbraw/zinc/52/95/27/573529527.db2.gz	OXRWDMMLFNETND-UHFFFAOYSA-N	0	0	177.211	0.478	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H](OC)C1	86623538	573529550	/nfs/dbraw/zinc/52/95/50/573529550.db2.gz	DCQUPTJZUWGCOC-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H](OC)C1	86623540	573529588	/nfs/dbraw/zinc/52/95/88/573529588.db2.gz	DCQUPTJZUWGCOC-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C/C(CC[C@@H](C)O)=N\O	238429617	573529589	/nfs/dbraw/zinc/52/95/89/573529589.db2.gz	MGHBTZFSIYDTMW-LUFONEFESA-N	0	0	131.175	0.998	10	30		ACEERN
C=CCOC(=O)N[C@H](C)C#N	238429920	573529709	/nfs/dbraw/zinc/52/97/09/573529709.db2.gz	CDDIWAPKTHEZJT-ZCFIWIBFSA-N	0	0	154.169	0.811	10	30		ACEERN
Cc1nc(N(C)C)oc1CC=O	107331019	573529713	/nfs/dbraw/zinc/52/97/13/573529713.db2.gz	WCJVDSGSZQODMP-UHFFFAOYSA-N	0	0	168.196	0.790	10	30		ACEERN
C#C[C@@](O)(Cc1ccccc1)[C@H](C)O	238429688	573529729	/nfs/dbraw/zinc/52/97/29/573529729.db2.gz	HOSGXRGUXJUNDZ-CMPLNLGQSA-N	0	0	190.242	0.974	10	30		ACEERN
C[C@@H](C[NH+](C)C)NC(=O)C1(C#N)CC1	130407800	573529746	/nfs/dbraw/zinc/52/97/46/573529746.db2.gz	QWHBCBMLWTUVAN-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
CCCn1cc(/C(N)=N\O)cn1	107331180	573529853	/nfs/dbraw/zinc/52/98/53/573529853.db2.gz	CTUHBSHHQOBFOW-UHFFFAOYSA-N	0	0	168.200	0.388	10	30		ACEERN
OC[C@@H](CS)C1CC1	258058602	573529857	/nfs/dbraw/zinc/52/98/57/573529857.db2.gz	BXBCUNXSIUKKCP-LURJTMIESA-N	0	0	132.228	0.935	10	30		ACEERN
CCn1cncc1C/C(N)=N/O	107331191	573529860	/nfs/dbraw/zinc/52/98/60/573529860.db2.gz	JOKLRSXBJWTWPQ-UHFFFAOYSA-N	0	0	168.200	0.192	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H](n2cncn2)C1	86623138	573529938	/nfs/dbraw/zinc/52/99/38/573529938.db2.gz	VSFIEBUSFIRGQT-IUCAKERBSA-N	0	0	191.238	0.485	10	30		ACEERN
C#CC(=O)CCC[C@H](C)O	238429239	573529944	/nfs/dbraw/zinc/52/99/44/573529944.db2.gz	YYBHNZYAQLJQFT-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
O=CCc1cn2c(n1)SCC2	107331252	573530009	/nfs/dbraw/zinc/53/00/09/573530009.db2.gz	KIVKFVJPZVDYJM-UHFFFAOYSA-N	0	0	168.221	0.730	10	30		ACEERN
C=C([C@H](C)CO)C(C)(C)O	238429519	573530337	/nfs/dbraw/zinc/53/03/37/573530337.db2.gz	WQSQJLYZRRUSHG-ZCFIWIBFSA-N	0	0	144.214	0.942	10	30		ACEERN
Cc1nccc([C@H](N)C#N)n1	259614158	573530198	/nfs/dbraw/zinc/53/01/98/573530198.db2.gz	FFQFXIZRXAMSHI-ZCFIWIBFSA-N	0	0	148.169	0.308	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H](OC)C1	86623536	573530771	/nfs/dbraw/zinc/53/07/71/573530771.db2.gz	DCQUPTJZUWGCOC-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CCCN1C(=O)COC[C@@H]1C#N	259491888	573530788	/nfs/dbraw/zinc/53/07/88/573530788.db2.gz	ZZANIGWSWFTMKN-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](OC)C1	86623534	573530809	/nfs/dbraw/zinc/53/08/09/573530809.db2.gz	DCQUPTJZUWGCOC-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
N[C@@H](S)c1ccc[nH]1	259491726	573530968	/nfs/dbraw/zinc/53/09/68/573530968.db2.gz	QIBQDISWWZDORI-YFKPBYRVSA-N	0	0	128.200	0.902	10	30		ACEERN
C=C(C)[C@@H](C)[C@@H](O)CCO	238429212	573531074	/nfs/dbraw/zinc/53/10/74/573531074.db2.gz	QHDCYCZJUGBNSW-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CC#C[C@H](C)CO	238429457	573531326	/nfs/dbraw/zinc/53/13/26/573531326.db2.gz	PINACCXMZVYRGO-ZETCQYMHSA-N	0	0	110.156	0.804	10	30		ACEERN
C#CC(=O)CCC[C@@H](C)O	238429982	573531147	/nfs/dbraw/zinc/53/11/47/573531147.db2.gz	YYBHNZYAQLJQFT-SSDOTTSWSA-N	0	0	140.182	0.740	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](C)[C@H]1CO	688732517	573531158	/nfs/dbraw/zinc/53/11/58/573531158.db2.gz	UTCCDGKKSFICHR-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
C[NH+]1CCC(CC#CC=O)CC1	258051674	573531333	/nfs/dbraw/zinc/53/13/33/573531333.db2.gz	DDROECRROFULQM-UHFFFAOYSA-N	0	0	165.236	0.921	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H](C)C[NH+](C)C	130409491	573531237	/nfs/dbraw/zinc/53/12/37/573531237.db2.gz	YFKGVXVBOCLRMA-RKDXNWHRSA-N	0	0	197.282	0.602	10	30		ACEERN
CC(C)n1cnc(/C(N)=N\O)c1	107331184	573531302	/nfs/dbraw/zinc/53/13/02/573531302.db2.gz	SZWRWNIBZVDDGT-UHFFFAOYSA-N	0	0	168.200	0.559	10	30		ACEERN
C=CCN(C)c1ncc(C=O)cn1	126426749	573531709	/nfs/dbraw/zinc/53/17/09/573531709.db2.gz	QFRKXQPESFVPBZ-UHFFFAOYSA-N	0	0	177.207	0.911	10	30		ACEERN
CCO[C@@H]1CC(=NN)[C@@H]1OC	393640441	573531893	/nfs/dbraw/zinc/53/18/93/573531893.db2.gz	VCAAHOZLBKJNHM-RQJHMYQMSA-N	0	0	158.201	0.125	10	30		ACEERN
C=C(CO)CCCOC	258058741	573531778	/nfs/dbraw/zinc/53/17/78/573531778.db2.gz	DNEBLPRXTUIERI-UHFFFAOYSA-N	0	0	130.187	0.962	10	30		ACEERN
C#CCC(=O)N1CCC[C@@H](C)[C@@H]1CO	688732530	573531787	/nfs/dbraw/zinc/53/17/87/573531787.db2.gz	UTCCDGKKSFICHR-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
Cc1nsc(C#C[C@@H](C)O)n1	585143796	573534622	/nfs/dbraw/zinc/53/46/22/573534622.db2.gz	NHNABLUHFDIHIG-RXMQYKEDSA-N	0	0	168.221	0.579	10	30		ACEERN
CC(C)(O)C#Cc1ccc(N)cn1	585143798	573535202	/nfs/dbraw/zinc/53/52/02/573535202.db2.gz	NJEQXHLRFJTQCG-UHFFFAOYSA-N	0	0	176.219	0.786	10	30		ACEERN
C[C@H]([C@@H]1CCCO1)[C@@H](O)C=O	238429105	573532820	/nfs/dbraw/zinc/53/28/20/573532820.db2.gz	ZWXRXRQMFZWEJO-FXQIFTODSA-N	0	0	158.197	0.361	10	30		ACEERN
C=CC(=O)[C@@H](C)[C@@H](O)C=C	238428989	573532829	/nfs/dbraw/zinc/53/28/29/573532829.db2.gz	KGVPLOJWINGMPD-BQBZGAKWSA-N	0	0	140.182	0.925	10	30		ACEERN
N/C(CC(=O)NCc1ccoc1)=N/O	126416569	573532957	/nfs/dbraw/zinc/53/29/57/573532957.db2.gz	VOSHDJLLZRRFDM-UHFFFAOYSA-N	0	0	197.194	0.032	10	30		ACEERN
CCOc1cnccc1/C(N)=N\O	107341759	573532993	/nfs/dbraw/zinc/53/29/93/573532993.db2.gz	LYSMZZOITNYGOZ-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
C[C@H](C[NH+](C)C)NC(=O)C(C)(C)C#N	130408644	573533003	/nfs/dbraw/zinc/53/30/03/573533003.db2.gz	CJOZSPWDTJRLAL-MRVPVSSYSA-N	0	0	197.282	0.602	10	30		ACEERN
N#CCN1C[C@H](c2ccc[nH]2)NC1=O	259494074	573535264	/nfs/dbraw/zinc/53/52/64/573535264.db2.gz	PRIWYIOVRJJWKE-MRVPVSSYSA-N	0	0	190.206	0.605	10	30		ACEERN
N#CC[C@@H]1CO[C@H]([C@@H]2CCOC2)O1	258759257	573533102	/nfs/dbraw/zinc/53/31/02/573533102.db2.gz	PIYCAFVFPAPECH-HLTSFMKQSA-N	0	0	183.207	0.678	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](C)[C@H]1CO	688732527	573533123	/nfs/dbraw/zinc/53/31/23/573533123.db2.gz	UTCCDGKKSFICHR-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
N#Cc1cc(C2(O)CC2)c(O)cc1O	258053607	573533221	/nfs/dbraw/zinc/53/32/21/573533221.db2.gz	KTAADAOXUOAXGS-UHFFFAOYSA-N	0	0	191.186	0.951	10	30		ACEERN
Cc1nonc1CCC#N	259614200	573533269	/nfs/dbraw/zinc/53/32/69/573533269.db2.gz	FGMAHMLTSPHMCC-UHFFFAOYSA-N	0	0	137.142	0.834	10	30		ACEERN
C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1C=O	238429358	573533300	/nfs/dbraw/zinc/53/33/00/573533300.db2.gz	RNEJFWUGMXDYSQ-LXGUWJNJSA-N	0	0	186.207	0.698	10	30		ACEERN
N#CC[C@@H]1CO[C@@H]([C@H]2CCOC2)O1	258759256	573533566	/nfs/dbraw/zinc/53/35/66/573533566.db2.gz	PIYCAFVFPAPECH-DJLDLDEBSA-N	0	0	183.207	0.678	10	30		ACEERN
CN(C(=O)C#N)c1ccncc1	258754595	573533625	/nfs/dbraw/zinc/53/36/25/573533625.db2.gz	UXZXQIVQTBTKLM-UHFFFAOYSA-N	0	0	161.164	0.568	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H](n2cncn2)C1	86623142	573533632	/nfs/dbraw/zinc/53/36/32/573533632.db2.gz	VSFIEBUSFIRGQT-BDAKNGLRSA-N	0	0	191.238	0.485	10	30		ACEERN
Cc1c(-c2nncn2C)noc1C#N	259495911	573533766	/nfs/dbraw/zinc/53/37/66/573533766.db2.gz	PKGWLLFCWLDGBF-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](OCCOC)C1	86623430	573533770	/nfs/dbraw/zinc/53/37/70/573533770.db2.gz	BJBYUGORMSHEDN-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CC=O)N1C	257828184	573533821	/nfs/dbraw/zinc/53/38/21/573533821.db2.gz	IHCABKWJKQTPCR-QMMMGPOBSA-N	0	0	184.239	0.289	10	30		ACEERN
CCOc1ccc(/C(N)=N\O)nc1	107341771	573536124	/nfs/dbraw/zinc/53/61/24/573536124.db2.gz	RWQAHTDXUDXEIY-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
C#CCN(CC)c1ncc(C=O)cn1	126426261	573533841	/nfs/dbraw/zinc/53/38/41/573533841.db2.gz	JDBHOEWMWKGDLJ-UHFFFAOYSA-N	0	0	189.218	0.749	10	30		ACEERN
Cc1oc(C#N)c(N)c1C#N	259493905	573533952	/nfs/dbraw/zinc/53/39/52/573533952.db2.gz	PHMYFHSFWZMDTP-UHFFFAOYSA-N	0	0	147.137	0.914	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](n2cncn2)C1	86623135	573533956	/nfs/dbraw/zinc/53/39/56/573533956.db2.gz	VSFIEBUSFIRGQT-DTWKUNHWSA-N	0	0	191.238	0.485	10	30		ACEERN
COc1ccncc1C/C(N)=N/O	107341826	573533958	/nfs/dbraw/zinc/53/39/58/573533958.db2.gz	VUTNFNVIFVOKTA-UHFFFAOYSA-N	0	0	181.195	0.379	10	30		ACEERN
N#CCN1C[C@@H](c2ccc[nH]2)NC1=O	259494075	573534096	/nfs/dbraw/zinc/53/40/96/573534096.db2.gz	PRIWYIOVRJJWKE-QMMMGPOBSA-N	0	0	190.206	0.605	10	30		ACEERN
N#CCCOCCn1cc(N)cn1	385370570	573534397	/nfs/dbraw/zinc/53/43/97/573534397.db2.gz	KRNUBTFXCWJGOS-UHFFFAOYSA-N	0	0	180.211	0.396	10	30		ACEERN
C[C@H](C[NH+](C)C)NC(=O)[C@H](C)C#N	130407571	573534423	/nfs/dbraw/zinc/53/44/23/573534423.db2.gz	PITHPHZLSXVVIC-HTQZYQBOSA-N	0	0	183.255	0.212	10	30		ACEERN
CC[C@@H](O)c1cc(C#N)n[nH]1	259493906	573534461	/nfs/dbraw/zinc/53/44/61/573534461.db2.gz	PHMZMDNVYMOJHD-SSDOTTSWSA-N	0	0	151.169	0.725	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CC=O)N1C	257828183	573534476	/nfs/dbraw/zinc/53/44/76/573534476.db2.gz	IHCABKWJKQTPCR-MRVPVSSYSA-N	0	0	184.239	0.289	10	30		ACEERN
N#CC[C@@H]1CO[C@@H]([C@@H]2CCOC2)O1	258759259	573534583	/nfs/dbraw/zinc/53/45/83/573534583.db2.gz	PIYCAFVFPAPECH-IWSPIJDZSA-N	0	0	183.207	0.678	10	30		ACEERN
C#CC[C@@]1(O)CC[C@@H](C)OC1	401961562	573534591	/nfs/dbraw/zinc/53/45/91/573534591.db2.gz	XCEYENCNOGSGOW-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
CC[C@@H](C)n1cc(/C(N)=N\O)cn1	107344685	573534637	/nfs/dbraw/zinc/53/46/37/573534637.db2.gz	VODZOLSJJIQLTD-ZCFIWIBFSA-N	0	0	182.227	0.949	10	30		ACEERN
CO[S@@](=O)N1CCC(C=O)CC1	238430761	573534752	/nfs/dbraw/zinc/53/47/52/573534752.db2.gz	XLLMZPWWQPKYAO-GFCCVEGCSA-N	0	0	191.252	0.122	10	30		ACEERN
C[C@H](C[NH+](C)C)NC(=O)C1(C#N)CC1	130407985	573534821	/nfs/dbraw/zinc/53/48/21/573534821.db2.gz	QWHBCBMLWTUVAN-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CC[C@H](C)n1cc(/C(N)=N\O)cn1	107344693	573534848	/nfs/dbraw/zinc/53/48/48/573534848.db2.gz	VODZOLSJJIQLTD-LURJTMIESA-N	0	0	182.227	0.949	10	30		ACEERN
Cc1nnc(C#C[C@@H](C)O)s1	585143804	573534928	/nfs/dbraw/zinc/53/49/28/573534928.db2.gz	NQIHZEQUTRKARS-RXMQYKEDSA-N	0	0	168.221	0.579	10	30		ACEERN
Cc1nc(NCC#N)cc(N(C)C)n1	258757712	573534957	/nfs/dbraw/zinc/53/49/57/573534957.db2.gz	PGLKNIIDMXFWEH-UHFFFAOYSA-N	0	0	191.238	0.787	10	30		ACEERN
CCCn1ncc(/C(N)=N\O)c1C	107344697	573535012	/nfs/dbraw/zinc/53/50/12/573535012.db2.gz	VPXQMPAINYLOEF-UHFFFAOYSA-N	0	0	182.227	0.696	10	30		ACEERN
C=C[C@@H](C)C#CCO	238434159	573535018	/nfs/dbraw/zinc/53/50/18/573535018.db2.gz	WOJQNNKLPNMATH-SSDOTTSWSA-N	0	0	110.156	0.804	10	30		ACEERN
C=C(C)[C@H](O)[C@H](C)NC(C)=O	238431330	573535029	/nfs/dbraw/zinc/53/50/29/573535029.db2.gz	KSJXKWVUCILJFB-XPUUQOCRSA-N	0	0	157.213	0.448	10	30		ACEERN
CC1(C)O[C@@H]1CC[C@]1(CO)CO1	220448688	573535061	/nfs/dbraw/zinc/53/50/61/573535061.db2.gz	LLCOUEONODMEEV-APPZFPTMSA-N	0	0	172.224	0.705	10	30		ACEERN
CC(C)N1CC[C@](N)(C#N)C1	45659065	573536090	/nfs/dbraw/zinc/53/60/90/573536090.db2.gz	ASFXZEFZEPEFQW-QMMMGPOBSA-N	0	0	153.229	0.322	10	30		ACEERN
CC[C@H](O)c1cc(C#N)n[nH]1	259493907	573535926	/nfs/dbraw/zinc/53/59/26/573535926.db2.gz	PHMZMDNVYMOJHD-ZETCQYMHSA-N	0	0	151.169	0.725	10	30		ACEERN
COCC(=O)c1cc(C#N)n[nH]1	259495878	573535963	/nfs/dbraw/zinc/53/59/63/573535963.db2.gz	PJKBIYPNMGNMRX-UHFFFAOYSA-N	0	0	165.152	0.110	10	30		ACEERN
C=C[C@H](C)[C@H](NCC#CC)C(=O)OC	308617432	573538846	/nfs/dbraw/zinc/53/88/46/573538846.db2.gz	SCKMXUZEEBCJJF-UWVGGRQHSA-N	0	0	195.262	0.963	10	30		ACEERN
C[C@@H]1CCC(=O)N[C@]1(C)C#N	238434378	573539804	/nfs/dbraw/zinc/53/98/04/573539804.db2.gz	SVBKYYJKJBNJNK-HTRCEHHLSA-N	0	0	152.197	0.815	10	30		ACEERN
N#C[C@H]1CN(c2ncns2)CCO1	86655658	573538314	/nfs/dbraw/zinc/53/83/14/573538314.db2.gz	MLLUNJYEOBKROR-LURJTMIESA-N	0	0	196.235	0.267	10	30		ACEERN
N#Cc1coc([C@H]([NH3+])CC(=O)[O-])c1	306645283	573538347	/nfs/dbraw/zinc/53/83/47/573538347.db2.gz	ANDCJSAPMNJASH-ZCFIWIBFSA-N	0	0	180.163	0.626	10	30		ACEERN
C[C@@H]1CCC(=O)N[C@@]1(C)C#N	238434276	573538410	/nfs/dbraw/zinc/53/84/10/573538410.db2.gz	SVBKYYJKJBNJNK-SVRRBLITSA-N	0	0	152.197	0.815	10	30		ACEERN
CN1N(CC=O)C(=O)CC12CCC2	257829375	573538464	/nfs/dbraw/zinc/53/84/64/573538464.db2.gz	IUHYSFDSKLNLSZ-UHFFFAOYSA-N	0	0	182.223	0.187	10	30		ACEERN
C[C@@H]1CC[C@H](O)CC(=O)C=CC(=O)O1	308615151	573538505	/nfs/dbraw/zinc/53/85/05/573538505.db2.gz	ZSQWWWIYOKHVRG-SFYZADRCSA-N	0	0	198.218	0.588	10	30		ACEERN
C[C@](O)(CO)c1ccc(C#N)cc1	39116689	573538669	/nfs/dbraw/zinc/53/86/69/573538669.db2.gz	DVBGQBCZMYUXHJ-JTQLQIEISA-N	0	0	177.203	0.758	10	30		ACEERN
O=CCN1N[C@@H](C2CCC2)CC1=O	257829082	573538722	/nfs/dbraw/zinc/53/87/22/573538722.db2.gz	ITCICFLCDYEMPT-MRVPVSSYSA-N	0	0	182.223	0.091	10	30		ACEERN
C[C@@H](C#N)CN1CCO[C@H](C#N)C1	86655438	573538731	/nfs/dbraw/zinc/53/87/31/573538731.db2.gz	WKUPHDMPXFBBKL-DTWKUNHWSA-N	0	0	179.223	0.370	10	30		ACEERN
Cc1[nH]nc2c1[C@H](C)[C@@H](C#N)C(=O)N2	238431317	573538759	/nfs/dbraw/zinc/53/87/59/573538759.db2.gz	XFFZVRTXUHGTIC-INEUFUBQSA-N	0	0	190.206	0.914	10	30		ACEERN
N#C[C@H]1CN(C2CCOCC2)CCO1	86655530	573538813	/nfs/dbraw/zinc/53/88/13/573538813.db2.gz	NWXQDQAMDYKMRL-JTQLQIEISA-N	0	0	196.250	0.390	10	30		ACEERN
N/C(=N/O)c1ccc2c(c1)C(=O)NC2	107352470	573538827	/nfs/dbraw/zinc/53/88/27/573538827.db2.gz	UTSULENHLJDRHY-UHFFFAOYSA-N	0	0	191.190	0.025	10	30		ACEERN
N/C(=N/O)c1c([O-])ccc(F)c1F	107348726	573540089	/nfs/dbraw/zinc/54/00/89/573540089.db2.gz	VBAPYPJVWPCWNQ-UHFFFAOYSA-N	0	0	188.133	0.765	10	30		ACEERN
C[C@H]1C(=O)C=C(NN(C)C)[C@@H]1C	238435509	573540092	/nfs/dbraw/zinc/54/00/92/573540092.db2.gz	XBXUFBWIMODPPJ-RNFRBKRXSA-N	0	0	168.240	0.791	10	30		ACEERN
N#C[C@@H]1CN(c2ccncn2)CCO1	86655663	573538871	/nfs/dbraw/zinc/53/88/71/573538871.db2.gz	IXHVHZYOPBTEMG-MRVPVSSYSA-N	0	0	190.206	0.205	10	30		ACEERN
N/C(=N/O)c1ccc(F)c(F)c1[O-]	107348738	573538941	/nfs/dbraw/zinc/53/89/41/573538941.db2.gz	KZGLQIHGTRGEQH-UHFFFAOYSA-N	0	0	188.133	0.765	10	30		ACEERN
COCCNc1cnc(C#N)nc1	306646128	573538950	/nfs/dbraw/zinc/53/89/50/573538950.db2.gz	BFFJKCPCYGLCFY-UHFFFAOYSA-N	0	0	178.195	0.407	10	30		ACEERN
CC(C)OC(=O)N1CCO[C@H](C#N)C1	86655441	573538953	/nfs/dbraw/zinc/53/89/53/573538953.db2.gz	KGQKQXCHGYRCHI-MRVPVSSYSA-N	0	0	198.222	0.756	10	30		ACEERN
OCc1cc(OC[C@@H]2CO2)ccc1O	238676875	573539007	/nfs/dbraw/zinc/53/90/07/573539007.db2.gz	GLDAMFIVFQXUMM-SECBINFHSA-N	0	0	196.202	0.662	10	30		ACEERN
N#Cc1cc2c(=O)[nH]ccc2o1	39116085	573539080	/nfs/dbraw/zinc/53/90/80/573539080.db2.gz	BOLJUYYQNIXKEJ-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
C[C@H]1CC[C@H](O)CC(=O)C=CC(=O)O1	308615153	573539114	/nfs/dbraw/zinc/53/91/14/573539114.db2.gz	ZSQWWWIYOKHVRG-YUMQZZPRSA-N	0	0	198.218	0.588	10	30		ACEERN
N/C(=N/O)c1cc2ccccc2nn1	107348757	573539130	/nfs/dbraw/zinc/53/91/30/573539130.db2.gz	RPYXXXPPGDBQQW-UHFFFAOYSA-N	0	0	188.190	0.724	10	30		ACEERN
CC#C[C@@]1(O)CC[C@@H](C)OC1	401959105	573539200	/nfs/dbraw/zinc/53/92/00/573539200.db2.gz	SZPGQUBIGHBGNO-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=C[C@@H](C)[C@H](NCC#CC)C(=O)OC	308617434	573539217	/nfs/dbraw/zinc/53/92/17/573539217.db2.gz	SCKMXUZEEBCJJF-ZJUUUORDSA-N	0	0	195.262	0.963	10	30		ACEERN
Cn1ccnc1N1CCO[C@@H](C#N)C1	86655654	573540112	/nfs/dbraw/zinc/54/01/12/573540112.db2.gz	QJZBXDJQKKFTIV-QMMMGPOBSA-N	0	0	192.222	0.149	10	30		ACEERN
N#C[C@@H]1CN(c2nncs2)CCO1	86655671	573539281	/nfs/dbraw/zinc/53/92/81/573539281.db2.gz	QUHWEHDVSVVZHG-ZCFIWIBFSA-N	0	0	196.235	0.267	10	30		ACEERN
CC#C[C@]1(O)CC[C@H](C)OC1	401959104	573539289	/nfs/dbraw/zinc/53/92/89/573539289.db2.gz	SZPGQUBIGHBGNO-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
COC(=O)C1=C(NCCCO)CCC1	308617248	573539347	/nfs/dbraw/zinc/53/93/47/573539347.db2.gz	BDUKMYJGHJGTEQ-HXFLENJLSA-N	0	0	199.250	0.783	10	30		ACEERN
N#C[C@H]1CN(c2ccncn2)CCO1	86655664	573539407	/nfs/dbraw/zinc/53/94/07/573539407.db2.gz	IXHVHZYOPBTEMG-QMMMGPOBSA-N	0	0	190.206	0.205	10	30		ACEERN
CC[C@H](CC#N)N1CCO[C@H](C#N)C1	86655464	573539438	/nfs/dbraw/zinc/53/94/38/573539438.db2.gz	YKWRURGDIBTGKN-NXEZZACHSA-N	0	0	193.250	0.903	10	30		ACEERN
N/C(=N/O)c1cc(F)cc(F)c1[O-]	107348733	573539488	/nfs/dbraw/zinc/53/94/88/573539488.db2.gz	YZKBLMTYGGLCMT-UHFFFAOYSA-N	0	0	188.133	0.765	10	30		ACEERN
C[C@H]1/C(=N/O)N/C(=N/O)[C@@H]1C	238434721	573539619	/nfs/dbraw/zinc/53/96/19/573539619.db2.gz	RNCVTCSFICGWDQ-QWWZWVQMSA-N	0	0	157.173	0.437	10	30		ACEERN
COC(=O)C1=C(NCCCO)CCC1	308617251	573540763	/nfs/dbraw/zinc/54/07/63/573540763.db2.gz	BDUKMYJGHJGTEQ-IDTVXWRCSA-N	0	0	199.250	0.783	10	30		ACEERN
C/N=C(/OC)c1ccc[nH]c1=O	238435235	573539683	/nfs/dbraw/zinc/53/96/83/573539683.db2.gz	XUPQZKIJFACLDD-CMDGGOBGSA-N	0	0	166.180	0.398	10	30		ACEERN
N/C(=N/O)c1cc(F)c(F)cc1[O-]	107348730	573539717	/nfs/dbraw/zinc/53/97/17/573539717.db2.gz	MVDUBLDUWDTFCR-UHFFFAOYSA-N	0	0	188.133	0.765	10	30		ACEERN
CC#CCN[C@H](C)c1cn(CC)nn1	715884649	573539733	/nfs/dbraw/zinc/53/97/33/573539733.db2.gz	PLHLQBJGCBVWQT-SECBINFHSA-N	0	0	192.266	0.972	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1nccn1C	126392761	573540767	/nfs/dbraw/zinc/54/07/67/573540767.db2.gz	ICJHYYWUTHTRMJ-SSDOTTSWSA-N	0	0	193.206	0.590	10	30		ACEERN
O=CC#CC1CCOCC1	258056223	573540039	/nfs/dbraw/zinc/54/00/39/573540039.db2.gz	DIRQRGXMGMVXLL-UHFFFAOYSA-N	0	0	138.166	0.615	10	30		ACEERN
C#CCN[C@@]1(C(=O)OCC)CC[C@@H]1C	308617400	573540248	/nfs/dbraw/zinc/54/02/48/573540248.db2.gz	SBLPRZDLKVGPEG-ONGXEEELSA-N	0	0	195.262	0.941	10	30		ACEERN
C=C[C@@H](O)c1nccnc1OC	238435347	573540312	/nfs/dbraw/zinc/54/03/12/573540312.db2.gz	MPAHSSYMUZMSBP-ZCFIWIBFSA-N	0	0	166.180	0.705	10	30		ACEERN
CC#CCN[C@@H](C)c1cn(CC)nn1	715884652	573540339	/nfs/dbraw/zinc/54/03/39/573540339.db2.gz	PLHLQBJGCBVWQT-VIFPVBQESA-N	0	0	192.266	0.972	10	30		ACEERN
N#CC1(c2nccs2)COC1	259500337	573540417	/nfs/dbraw/zinc/54/04/17/573540417.db2.gz	NZVQUYOKZWDNPP-UHFFFAOYSA-N	0	0	166.205	0.935	10	30		ACEERN
C=C[C@]1(C)OC[C@@H]([C@@H](C)O)O1	238434546	573540466	/nfs/dbraw/zinc/54/04/66/573540466.db2.gz	RJOFHXITDUNXIE-GJMOJQLCSA-N	0	0	158.197	0.685	10	30		ACEERN
CCCOc1cnn(C[C@H](N)C#N)c1	308615448	573540500	/nfs/dbraw/zinc/54/05/00/573540500.db2.gz	ZVRJKGSTJOCASR-MRVPVSSYSA-N	0	0	194.238	0.523	10	30		ACEERN
C[C@H]1C(=O)O[C@@H](C=O)[C@@H]1C	238435155	573540589	/nfs/dbraw/zinc/54/05/89/573540589.db2.gz	SINKCMXFRJWBAJ-PBXRRBTRSA-N	0	0	142.154	0.383	10	30		ACEERN
C[C@H]1C(=O)N/C(=N/O)[C@@H]1C	238434742	573540698	/nfs/dbraw/zinc/54/06/98/573540698.db2.gz	WBIIMJXMNKELBN-QWWZWVQMSA-N	0	0	142.158	0.176	10	30		ACEERN
C[C@H](C#N)CN1CCO[C@H](C#N)C1	86655437	573540749	/nfs/dbraw/zinc/54/07/49/573540749.db2.gz	WKUPHDMPXFBBKL-RKDXNWHRSA-N	0	0	179.223	0.370	10	30		ACEERN
O=C(/C=C\[C@H](O)CO)c1ccccc1	308617901	573540998	/nfs/dbraw/zinc/54/09/98/573540998.db2.gz	BMCDFFXEXYZSQM-GFVADAIESA-N	0	0	192.214	0.779	10	30		ACEERN
C=CC#C[C@@H](C)O[C@H](C)CO	238435025	573541116	/nfs/dbraw/zinc/54/11/16/573541116.db2.gz	GYFQBCWHTPQKAO-RKDXNWHRSA-N	0	0	154.209	0.962	10	30		ACEERN
N#Cc1cc([C@@H](O)C(F)(F)F)[nH]n1	259500127	573541140	/nfs/dbraw/zinc/54/11/40/573541140.db2.gz	PXGOOKVKQNBAKL-RXMQYKEDSA-N	0	0	191.112	0.877	10	30		ACEERN
CCc1ncc2[nH]nc(C#N)c2n1	259499225	573541193	/nfs/dbraw/zinc/54/11/93/573541193.db2.gz	UMLAZSXHRHQZMB-UHFFFAOYSA-N	0	0	173.179	0.787	10	30		ACEERN
COc1cccc(C(CO)=NO)c1	393532920	573541254	/nfs/dbraw/zinc/54/12/54/573541254.db2.gz	DFQOGLOQDHPLDZ-UHFFFAOYSA-N	0	0	181.191	0.866	10	30		ACEERN
C[C@H](CO)[C@@H](C)C=O	238435370	573541260	/nfs/dbraw/zinc/54/12/60/573541260.db2.gz	QQZFDCJFBSAIBQ-NTSWFWBYSA-N	0	0	116.160	0.450	10	30		ACEERN
CCOC(=O)[C@@H](C#N)c1nccn1C	126392571	573541802	/nfs/dbraw/zinc/54/18/02/573541802.db2.gz	ICJHYYWUTHTRMJ-ZETCQYMHSA-N	0	0	193.206	0.590	10	30		ACEERN
CC(C)C[C@@H](CO)NCC#N	40778335	573543243	/nfs/dbraw/zinc/54/32/43/573543243.db2.gz	ZZUUWHBLIKRMDD-QMMMGPOBSA-N	0	0	156.229	0.507	10	30		ACEERN
N#C[C@H]1CCC(=O)n2ccnc21	259501235	573543247	/nfs/dbraw/zinc/54/32/47/573543247.db2.gz	ATUSNVDNKVTBLN-ZCFIWIBFSA-N	0	0	161.164	0.924	10	30		ACEERN
C[C@@H]1CC[C@@H](O)CC(=O)C=CC(=O)O1	308615148	573542853	/nfs/dbraw/zinc/54/28/53/573542853.db2.gz	ZSQWWWIYOKHVRG-HTQZYQBOSA-N	0	0	198.218	0.588	10	30		ACEERN
C[C@H](CCO)NC1=CC(=O)CCC1	238434914	573542898	/nfs/dbraw/zinc/54/28/98/573542898.db2.gz	SMOYMMYGKKEUAE-MRVPVSSYSA-N	0	0	183.251	0.984	10	30		ACEERN
C[C@H](O)CC[C@H]1C=CC(=O)CO1	238434943	573543048	/nfs/dbraw/zinc/54/30/48/573543048.db2.gz	PDBHYOPRJSWYQK-CBAPKCEASA-N	0	0	170.208	0.672	10	30		ACEERN
C#CC(=O)[C@H](C)CC[C@H](C)O	238434353	573543115	/nfs/dbraw/zinc/54/31/15/573543115.db2.gz	UPUOHXYEHOJAOM-SFYZADRCSA-N	0	0	154.209	0.986	10	30		ACEERN
CC[C@@H](C#N)N1CCO[C@H](C#N)C1	86655453	573543380	/nfs/dbraw/zinc/54/33/80/573543380.db2.gz	MKSBMACAKMVLCO-DTWKUNHWSA-N	0	0	179.223	0.513	10	30		ACEERN
C=CC(=O)[C@@H](C)[C@H](O)C=C	238434669	573543445	/nfs/dbraw/zinc/54/34/45/573543445.db2.gz	KGVPLOJWINGMPD-NKWVEPMBSA-N	0	0	140.182	0.925	10	30		ACEERN
Cn1[nH]c2cccc(C#N)c2c1=O	257824388	573543638	/nfs/dbraw/zinc/54/36/38/573543638.db2.gz	GRZNCUMTSGMSCM-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
N/C(=N/O)c1cnnc2ccccc12	107348754	573543641	/nfs/dbraw/zinc/54/36/41/573543641.db2.gz	JAFKNKHRWMFSQN-UHFFFAOYSA-N	0	0	188.190	0.724	10	30		ACEERN
C#CC[C@H](O)[C@@H](OCCC)[C@H](O)C=C	308611309	573543644	/nfs/dbraw/zinc/54/36/44/573543644.db2.gz	YLGKEUZMKNDWTQ-VWYCJHECSA-N	0	0	198.262	0.713	10	30		ACEERN
C#CC[C@H](O)[C@@H](OCCC)[C@@H](O)C=C	308611305	573543693	/nfs/dbraw/zinc/54/36/93/573543693.db2.gz	YLGKEUZMKNDWTQ-DCAQKATOSA-N	0	0	198.262	0.713	10	30		ACEERN
CCCN(CC(N)=O)[C@@H](CC)CC#N	308611431	573543751	/nfs/dbraw/zinc/54/37/51/573543751.db2.gz	MXRBYLDIRRLCEC-VIFPVBQESA-N	0	0	197.282	0.876	10	30		ACEERN
C[C@H](C=O)[C@H](C)CCO	238435515	573544200	/nfs/dbraw/zinc/54/42/00/573544200.db2.gz	OTYKEZYRPNDVFG-RNFRBKRXSA-N	0	0	130.187	0.840	10	30		ACEERN
N/C(CC[C@H]1CCCO1)=N\O	83526933	573543918	/nfs/dbraw/zinc/54/39/18/573543918.db2.gz	FGLKHIJBAMVSER-ZCFIWIBFSA-N	0	0	158.201	0.692	10	30		ACEERN
CC[C@@H](CO)N[C@H]1CCCO[C@H]1C#N	308626570	573543938	/nfs/dbraw/zinc/54/39/38/573543938.db2.gz	WVMPHXFSUPGGMV-GUBZILKMSA-N	0	0	198.266	0.418	10	30		ACEERN
COC(=O)c1cnc(C)n1CC#N	83534416	573544044	/nfs/dbraw/zinc/54/40/44/573544044.db2.gz	YSULNCHDMDSSNV-UHFFFAOYSA-N	0	0	179.179	0.502	10	30		ACEERN
C=CCNC(=O)C1(C(=O)OC)CCC1	258770007	573544056	/nfs/dbraw/zinc/54/40/56/573544056.db2.gz	PSKOIUGYOLFWDR-UHFFFAOYSA-N	0	0	197.234	0.632	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1cccnn1	126388242	573544106	/nfs/dbraw/zinc/54/41/06/573544106.db2.gz	VHXDSLMPYFVMOO-SSDOTTSWSA-N	0	0	191.190	0.647	10	30		ACEERN
CC(=O)CCN1CCO[C@@H](C#N)C1	86655682	573545082	/nfs/dbraw/zinc/54/50/82/573545082.db2.gz	XLJURJXUXCHMNV-VIFPVBQESA-N	0	0	182.223	0.190	10	30		ACEERN
N/C(Cc1cn2ccsc2n1)=N\O	107364214	573544987	/nfs/dbraw/zinc/54/49/87/573544987.db2.gz	MPXOVAZTPBUWFD-UHFFFAOYSA-N	0	0	196.235	0.685	10	30		ACEERN
C/C=C(/C)C(=O)C(=O)OC	205473630	573545515	/nfs/dbraw/zinc/54/55/15/573545515.db2.gz	UVRACYVHRNTPPY-PLNGDYQASA-N	0	0	142.154	0.695	10	30		ACEERN
COc1ncnc(OC)c1CC#N	238435837	573545047	/nfs/dbraw/zinc/54/50/47/573545047.db2.gz	JDOMBYJSWULVJZ-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
C#CC[C@H](O)[C@@H](C)[C@H](O)[C@H](C)CC#N	308626123	573545118	/nfs/dbraw/zinc/54/51/18/573545118.db2.gz	LSPJTLUBWLYMSC-CHWFTXMASA-N	0	0	195.262	0.917	10	30		ACEERN
CCC(=O)[C@@H](C)N1CCO[C@H](C#N)C1	86655693	573545293	/nfs/dbraw/zinc/54/52/93/573545293.db2.gz	PHYWSKDDZAYWHW-RKDXNWHRSA-N	0	0	196.250	0.578	10	30		ACEERN
CC[C@@H](CO)N[C@H]1CCCO[C@@H]1C#N	308626573	573545143	/nfs/dbraw/zinc/54/51/43/573545143.db2.gz	WVMPHXFSUPGGMV-LPEHRKFASA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@@]1(C=O)CCCS(=O)(=O)CC1	257825326	573545821	/nfs/dbraw/zinc/54/58/21/573545821.db2.gz	HEGDBXWJNYBELR-MRVPVSSYSA-N	0	0	190.264	0.790	10	30		ACEERN
CC[C@H](CO)N[C@H]1CCCO[C@@H]1C#N	308626572	573547886	/nfs/dbraw/zinc/54/78/86/573547886.db2.gz	WVMPHXFSUPGGMV-KXUCPTDWSA-N	0	0	198.266	0.418	10	30		ACEERN
COC(=O)C[C@H]1[C@H](C#N)CCCN1C	259502069	573549099	/nfs/dbraw/zinc/54/90/99/573549099.db2.gz	AUXCHDDKFISBPX-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOc1cc(/C(N)=N\O)nc(C)n1	107364059	573546933	/nfs/dbraw/zinc/54/69/33/573546933.db2.gz	PAYBRPDSJFWRGC-UHFFFAOYSA-N	0	0	196.210	0.278	10	30		ACEERN
C[C@H](CO)[C@@H]1CC(=O)C=CO1	238436054	573546994	/nfs/dbraw/zinc/54/69/94/573546994.db2.gz	AYDOBMSLXCYYRT-SVRRBLITSA-N	0	0	156.181	0.487	10	30		ACEERN
CCOc1nc(C)ncc1/C(N)=N\O	107364090	573547014	/nfs/dbraw/zinc/54/70/14/573547014.db2.gz	RVUVBODOOIMLSJ-UHFFFAOYSA-N	0	0	196.210	0.278	10	30		ACEERN
C[C@H](O)CC[C@@H]1C=CC(=O)CO1	238435579	573547023	/nfs/dbraw/zinc/54/70/23/573547023.db2.gz	PDBHYOPRJSWYQK-IONNQARKSA-N	0	0	170.208	0.672	10	30		ACEERN
N#CCn1cccc(O)c1=O	259504224	573547509	/nfs/dbraw/zinc/54/75/09/573547509.db2.gz	BBQROEATAPIOSC-UHFFFAOYSA-N	0	0	150.137	0.077	10	30		ACEERN
CCC(=O)[C@H](C)N1CCO[C@H](C#N)C1	86655694	573547057	/nfs/dbraw/zinc/54/70/57/573547057.db2.gz	PHYWSKDDZAYWHW-DTWKUNHWSA-N	0	0	196.250	0.578	10	30		ACEERN
CC(=O)[C@@H](C)N1CCO[C@H](C#N)C1	86655706	573547089	/nfs/dbraw/zinc/54/70/89/573547089.db2.gz	HFPLHNIZDFWPKT-VXNVDRBHSA-N	0	0	182.223	0.188	10	30		ACEERN
N#C[C@@H]1NCCC12CC2	259505543	573547104	/nfs/dbraw/zinc/54/71/04/573547104.db2.gz	BHKZNUJKZFICJR-LURJTMIESA-N	0	0	122.171	0.652	10	30		ACEERN
CN(C)C=Nc1ncc2nc[nH]c2n1	224291049	573547193	/nfs/dbraw/zinc/54/71/93/573547193.db2.gz	LODPSZGVXANKMA-LFYBBSHMSA-N	0	0	190.210	0.574	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1C=CO[C@@H](C)[C@@H]1O	238436174	573547201	/nfs/dbraw/zinc/54/72/01/573547201.db2.gz	LQUCNYUTSXFDGI-MAUMQABQSA-N	0	0	182.223	0.150	10	30		ACEERN
CC[C@H](CO)N[C@@H]1CCCO[C@@H]1C#N	308626574	573547264	/nfs/dbraw/zinc/54/72/64/573547264.db2.gz	WVMPHXFSUPGGMV-OPRDCNLKSA-N	0	0	198.266	0.418	10	30		ACEERN
N#C[C@@H]1CN([C@H]2CCC(=O)C2)CCO1	86655678	573547300	/nfs/dbraw/zinc/54/73/00/573547300.db2.gz	OOSYCPQOVVTSJW-WCBMZHEXSA-N	0	0	194.234	0.332	10	30		ACEERN
CCOC(=O)N(CC)OC(=O)NC	238264435	573547671	/nfs/dbraw/zinc/54/76/71/573547671.db2.gz	TYDQXSHXQFJKBG-UHFFFAOYSA-N	0	0	190.199	0.736	10	30		ACEERN
CC[C@@H](CO)N[C@@H]1CCCO[C@H]1C#N	308626568	573547720	/nfs/dbraw/zinc/54/77/20/573547720.db2.gz	WVMPHXFSUPGGMV-AEJSXWLSSA-N	0	0	198.266	0.418	10	30		ACEERN
CC(C)Oc1cc(/C(N)=N\O)ncn1	107364080	573547742	/nfs/dbraw/zinc/54/77/42/573547742.db2.gz	IEHDYXLBIMCAFE-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
CC(C)C(=O)CN1CCO[C@H](C#N)C1	86655695	573547822	/nfs/dbraw/zinc/54/78/22/573547822.db2.gz	AXQBSURPBCQHKW-SECBINFHSA-N	0	0	196.250	0.436	10	30		ACEERN
CC(C)Oc1nccc(/C(N)=N\O)n1	107364026	573547927	/nfs/dbraw/zinc/54/79/27/573547927.db2.gz	ORBXMGYCBYTGOF-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
C[C@H](CCO)[C@H]1C[C@@H]1C=O	238435746	573547971	/nfs/dbraw/zinc/54/79/71/573547971.db2.gz	OEALDGOWQLKUKU-BWZBUEFSSA-N	0	0	142.198	0.840	10	30		ACEERN
N#Cc1ccc(OC(CO)CO)cc1	259501825	573548008	/nfs/dbraw/zinc/54/80/08/573548008.db2.gz	JLKCUAOPFGNGDR-UHFFFAOYSA-N	0	0	193.202	0.290	10	30		ACEERN
C=CC[C@@H](N)C(=O)c1cn(CC)cn1	393667132	573548023	/nfs/dbraw/zinc/54/80/23/573548023.db2.gz	MPUNZZCCXPKEDF-MRVPVSSYSA-N	0	0	193.250	0.989	10	30		ACEERN
CC(C)N(C)C(=O)C#N	258770769	573548040	/nfs/dbraw/zinc/54/80/40/573548040.db2.gz	XARROTUXRXDKPG-UHFFFAOYSA-N	0	0	126.159	0.377	10	30		ACEERN
N#C[C@H]1CN(CC(=O)C2CC2)CCO1	86655724	573548042	/nfs/dbraw/zinc/54/80/42/573548042.db2.gz	CHOBXTMGWVYAKS-VIFPVBQESA-N	0	0	194.234	0.190	10	30		ACEERN
COC(=O)C[C@H]1[C@@H](C#N)CCCN1C	259502065	573549142	/nfs/dbraw/zinc/54/91/42/573549142.db2.gz	AUXCHDDKFISBPX-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H]1C[C@@H]1C(=O)NCC#CCO	717479034	573548223	/nfs/dbraw/zinc/54/82/23/573548223.db2.gz	SBSTWYVQNOFXEC-IUCAKERBSA-N	0	0	181.235	0.144	10	30		ACEERN
C=C[C@@]1(O)C(=O)CC[C@H]1C	238435897	573548228	/nfs/dbraw/zinc/54/82/28/573548228.db2.gz	UPARAALAIXZVAZ-SVRRBLITSA-N	0	0	140.182	0.903	10	30		ACEERN
C=CC[C@](C)(O)[C@H](C)CO	238436569	573548234	/nfs/dbraw/zinc/54/82/34/573548234.db2.gz	JNBWUSZGQKCEPC-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
CC(C)Oc1ccc(/C(N)=N\O)nc1	107361587	573548296	/nfs/dbraw/zinc/54/82/96/573548296.db2.gz	CJZOQSUMSYBIBN-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
N/C(=N/O)c1cnc2ccc(F)cn12	107358389	573548366	/nfs/dbraw/zinc/54/83/66/573548366.db2.gz	HULNKTUHNAYBSF-UHFFFAOYSA-N	0	0	194.169	0.568	10	30		ACEERN
COc1ncnc(SCC#N)c1N	238436265	573548408	/nfs/dbraw/zinc/54/84/08/573548408.db2.gz	XGIFQYIHQAAMRH-UHFFFAOYSA-N	0	0	196.235	0.683	10	30		ACEERN
COC(=O)C[C@@H]1[C@H](C#N)CCCN1C	259502067	573548560	/nfs/dbraw/zinc/54/85/60/573548560.db2.gz	AUXCHDDKFISBPX-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC=O)CCOS(C)(=O)=O	238436539	573548570	/nfs/dbraw/zinc/54/85/70/573548570.db2.gz	WZOPILXCESGMHF-ZETCQYMHSA-N	0	0	194.252	0.578	10	30		ACEERN
N#C[C@@H]1CN([C@@H]2CCCC2=O)CCO1	86655700	573548630	/nfs/dbraw/zinc/54/86/30/573548630.db2.gz	LNIQMHDQVONZTE-RKDXNWHRSA-N	0	0	194.234	0.332	10	30		ACEERN
C[C@H]1[C@@H](C#N)[C@H](O)C[C@@H](C)N1C	259504295	573548672	/nfs/dbraw/zinc/54/86/72/573548672.db2.gz	BCCGFHYGNAOFQJ-BZNPZCIMSA-N	0	0	168.240	0.600	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)CCCO	238435574	573548692	/nfs/dbraw/zinc/54/86/92/573548692.db2.gz	MZQNZKDKUOBEQO-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
CC(=O)C[C@H](C)N1CCO[C@H](C#N)C1	86655679	573548786	/nfs/dbraw/zinc/54/87/86/573548786.db2.gz	CZAIYXSQAZMMBF-WCBMZHEXSA-N	0	0	196.250	0.578	10	30		ACEERN
C=C[C@@H](C)[C@@H]1NCCCOC1=O	238436154	573548790	/nfs/dbraw/zinc/54/87/90/573548790.db2.gz	AMMNLQHXOOFUOJ-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CCOC(=O)N1CCOCC1	144671116	573549058	/nfs/dbraw/zinc/54/90/58/573549058.db2.gz	WGSVDRBRDMYCKX-UHFFFAOYSA-N	0	0	169.180	0.088	10	30		ACEERN
CCN1C(=O)CCCN1CCC=O	257826035	573548878	/nfs/dbraw/zinc/54/88/78/573548878.db2.gz	HKMXRJPNNMIYQW-UHFFFAOYSA-N	0	0	184.239	0.435	10	30		ACEERN
CO/N=C/CCCCO	238436016	573548927	/nfs/dbraw/zinc/54/89/27/573548927.db2.gz	MENFETRPAUWFRZ-FNORWQNLSA-N	0	0	131.175	0.781	10	30		ACEERN
NC(=O)CCCCC=NO	393534268	573548931	/nfs/dbraw/zinc/54/89/31/573548931.db2.gz	GXRJECCHIUDXNO-UHFFFAOYSA-N	0	0	144.174	0.492	10	30		ACEERN
Cn1cc(/C(N)=N\O)c(C(C)(C)C)n1	107364694	573548947	/nfs/dbraw/zinc/54/89/47/573548947.db2.gz	ZAKASOPKWAFGRE-UHFFFAOYSA-N	0	0	196.254	0.812	10	30		ACEERN
CC(=O)[C@H](C)N1CCO[C@H](C#N)C1	86655705	573549020	/nfs/dbraw/zinc/54/90/20/573549020.db2.gz	HFPLHNIZDFWPKT-IONNQARKSA-N	0	0	182.223	0.188	10	30		ACEERN
N#Cc1n[nH]c(Cc2ccccn2)c1N	259614844	573549017	/nfs/dbraw/zinc/54/90/17/573549017.db2.gz	BSVMVWRHNOYSNE-UHFFFAOYSA-N	0	0	199.217	0.849	10	30		ACEERN
C=CC[C@@H]1C=C[C@@H](ON)[C@@H](CO)O1	393534218	573550612	/nfs/dbraw/zinc/55/06/12/573550612.db2.gz	GJIPPEYMXPJIMT-IWSPIJDZSA-N	0	0	185.223	0.137	10	30		ACEERN
C=CCN1Cc2cncnc2C1	585332437	573550290	/nfs/dbraw/zinc/55/02/90/573550290.db2.gz	XCPDXWIZGLOTJZ-UHFFFAOYSA-N	0	0	161.208	0.978	10	30		ACEERN
CC1(C)C(=NO)C(=O)[C@]2(C)C[C@H](O)[C@@H]12	308629579	573550300	/nfs/dbraw/zinc/55/03/00/573550300.db2.gz	SDBYJJZPKIMSDZ-JFWOZONXSA-N	0	0	197.234	0.813	10	30		ACEERN
O=CCN1N[C@@H](C2CCCC2)CC1=O	257826322	573550721	/nfs/dbraw/zinc/55/07/21/573550721.db2.gz	HOQKXGPCFSPZKY-SECBINFHSA-N	0	0	196.250	0.481	10	30		ACEERN
CC1(C)C(=NO)C(=O)[C@]2(C)C[C@@H](O)[C@@H]12	308629577	573550722	/nfs/dbraw/zinc/55/07/22/573550722.db2.gz	SDBYJJZPKIMSDZ-GOZTUDAPSA-N	0	0	197.234	0.813	10	30		ACEERN
C[C@H]1C(=O)Nc2cnc(C#N)n21	238436883	573550751	/nfs/dbraw/zinc/55/07/51/573550751.db2.gz	VNVRUHNWIDAFBY-BYPYZUCNSA-N	0	0	162.152	0.268	10	30		ACEERN
C[C@@]([NH3+])(CO)c1cc(C#N)ccc1[O-]	238437238	573550816	/nfs/dbraw/zinc/55/08/16/573550816.db2.gz	MTRAQBGEXCDUPX-SNVBAGLBSA-N	0	0	192.218	0.430	10	30		ACEERN
CN(CC(=O)CC#N)Cc1ccc[nH]1	259120834	573550925	/nfs/dbraw/zinc/55/09/25/573550925.db2.gz	BVWYXBJCFZYXSR-UHFFFAOYSA-N	0	0	191.234	0.929	10	30		ACEERN
C[C@H](C=O)C1COC1	107395504	573550969	/nfs/dbraw/zinc/55/09/69/573550969.db2.gz	FJMRDHHWPVZIES-RXMQYKEDSA-N	0	0	114.144	0.468	10	30		ACEERN
O=CCN1N[C@H](C2CCCC2)CC1=O	257826324	573551039	/nfs/dbraw/zinc/55/10/39/573551039.db2.gz	HOQKXGPCFSPZKY-VIFPVBQESA-N	0	0	196.250	0.481	10	30		ACEERN
C[C@H]1C[C@H](C=O)C(=O)O1	238437120	573551286	/nfs/dbraw/zinc/55/12/86/573551286.db2.gz	VNMGVXXTCDRYHZ-CRCLSJGQSA-N	0	0	128.127	0.137	10	30		ACEERN
C[C@H]1C[C@H](C=O)CC(=O)O1	238437155	573551305	/nfs/dbraw/zinc/55/13/05/573551305.db2.gz	AOQQWHNSWDVAOH-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
C=C[C@@H](C)[C@H]1NCCCOC1=O	238438128	573551353	/nfs/dbraw/zinc/55/13/53/573551353.db2.gz	AMMNLQHXOOFUOJ-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
CC1(C)C(=NO)C(=O)[C@]2(C)C[C@H](O)[C@H]12	308629575	573551390	/nfs/dbraw/zinc/55/13/90/573551390.db2.gz	SDBYJJZPKIMSDZ-BAJZRUMYSA-N	0	0	197.234	0.813	10	30		ACEERN
O=CCOc1cnc(=S)[nH]c1	258775756	573551465	/nfs/dbraw/zinc/55/14/65/573551465.db2.gz	XBFWKMTXJJTVNI-UHFFFAOYSA-N	0	0	170.193	0.343	10	30		ACEERN
COC(=O)C[C@@H]1[C@@H](C#N)CCCN1C	259502071	573551717	/nfs/dbraw/zinc/55/17/17/573551717.db2.gz	AUXCHDDKFISBPX-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1[C@@H](C#N)[C@@H](O)C[C@@H](C)N1C	259504302	573551855	/nfs/dbraw/zinc/55/18/55/573551855.db2.gz	BCCGFHYGNAOFQJ-XAVMHZPKSA-N	0	0	168.240	0.600	10	30		ACEERN
C=C[C@@H](C)[C@H](O)CCCO	238437455	573551981	/nfs/dbraw/zinc/55/19/81/573551981.db2.gz	MZQNZKDKUOBEQO-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
CC(C)=NN(C)C[C@H](C)O	238438201	573552047	/nfs/dbraw/zinc/55/20/47/573552047.db2.gz	ZVHBFVYAVONIIO-ZETCQYMHSA-N	0	0	144.218	0.695	10	30		ACEERN
O=CCCC1COC1	107395500	573552077	/nfs/dbraw/zinc/55/20/77/573552077.db2.gz	AEJCXTOHMUPFFH-UHFFFAOYSA-N	0	0	114.144	0.612	10	30		ACEERN
C[C@](O)(C#CCO)C#C[Si](C)(C)C	238438768	573554627	/nfs/dbraw/zinc/55/46/27/573554627.db2.gz	PFYKOLKDNQTCMS-JTQLQIEISA-N	0	0	196.322	0.614	10	30		ACEERN
C=C(C)c1c(OC)c(=O)c1=O	197040385	573552545	/nfs/dbraw/zinc/55/25/45/573552545.db2.gz	DGPRVVQPFPFHDJ-UHFFFAOYSA-N	0	0	152.149	0.324	10	30		ACEERN
N#C[C@H]1NCCC12CC2	259505545	573552629	/nfs/dbraw/zinc/55/26/29/573552629.db2.gz	BHKZNUJKZFICJR-ZCFIWIBFSA-N	0	0	122.171	0.652	10	30		ACEERN
C[C@H]1[C@H](C#N)[C@H](O)C[C@@H](C)N1C	259504298	573552673	/nfs/dbraw/zinc/55/26/73/573552673.db2.gz	BCCGFHYGNAOFQJ-RYPBNFRJSA-N	0	0	168.240	0.600	10	30		ACEERN
Cc1cc(O)c([C@@H](C)O)o1	238437381	573552785	/nfs/dbraw/zinc/55/27/85/573552785.db2.gz	AEPALCUIRBAUQX-VDTYLAMSSA-N	0	0	142.154	0.239	10	30		ACEERN
C#C[C@]1(C)O[C@H]1[C@@H](C)O	238437709	573552927	/nfs/dbraw/zinc/55/29/27/573552927.db2.gz	IEMXYTGGVOVAOZ-VQVTYTSYSA-N	0	0	126.155	0.158	10	30		ACEERN
C[C@@H](C=O)[C@H]1CCOC1	107395864	573552947	/nfs/dbraw/zinc/55/29/47/573552947.db2.gz	NNTVWIONRRWRDL-BQBZGAKWSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@@H](C=O)[C@@H]1CCOC1	107395860	573552953	/nfs/dbraw/zinc/55/29/53/573552953.db2.gz	NNTVWIONRRWRDL-NKWVEPMBSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@@H]1CC(O)=C(C=O)C1	238437039	573553144	/nfs/dbraw/zinc/55/31/44/573553144.db2.gz	YDOHYHZPJZBVMZ-NTSWFWBYSA-N	0	0	126.155	0.801	10	30		ACEERN
C[C@H]1C[C@](C#N)(OCCO)CCO1	235615391	573553166	/nfs/dbraw/zinc/55/31/66/573553166.db2.gz	TVIOVWHOWQFRFV-DTWKUNHWSA-N	0	0	185.223	0.457	10	30		ACEERN
C=CC[C@H]1C(=O)NC(=O)[C@@H]1C	238438000	573553195	/nfs/dbraw/zinc/55/31/95/573553195.db2.gz	ACDGMLHADNSLCU-PHDIDXHHSA-N	0	0	153.181	0.471	10	30		ACEERN
C[C@@H]1[C@@H](CC=O)C(=O)N1C	238438131	573553213	/nfs/dbraw/zinc/55/32/13/573553213.db2.gz	PAOOUJCOOGZDCH-PHDIDXHHSA-N	0	0	141.170	0.052	10	30		ACEERN
N#CC1(C(=O)c2ccncc2)COC1	259121195	573553215	/nfs/dbraw/zinc/55/32/15/573553215.db2.gz	LTHSRFVSPUAOJA-UHFFFAOYSA-N	0	0	188.186	0.804	10	30		ACEERN
C[C@H](CO)[C@H]1CC(=O)C=CO1	238437469	573553255	/nfs/dbraw/zinc/55/32/55/573553255.db2.gz	AYDOBMSLXCYYRT-HTRCEHHLSA-N	0	0	156.181	0.487	10	30		ACEERN
CCCN1C(=O)CCCN1CC=O	257826477	573554444	/nfs/dbraw/zinc/55/44/44/573554444.db2.gz	HNPLHVFJBIFHQG-UHFFFAOYSA-N	0	0	184.239	0.435	10	30		ACEERN
C[C@H]1C[C@H](C=O)OCO1	238437275	573553307	/nfs/dbraw/zinc/55/33/07/573553307.db2.gz	FSXDYTPXMWHAMJ-NTSWFWBYSA-N	0	0	130.143	0.337	10	30		ACEERN
N#Cc1cc([C@@H](O)c2cc[nH]c2)[nH]n1	259504342	573553345	/nfs/dbraw/zinc/55/33/45/573553345.db2.gz	QMKSEHXBODSKAT-VIFPVBQESA-N	0	0	188.190	0.691	10	30		ACEERN
CC[C@H](C#N)C12OCC(CO1)CO2	259508331	573553420	/nfs/dbraw/zinc/55/34/20/573553420.db2.gz	ORSXHWSCRRWUFC-QJAFJHJLSA-N	0	0	183.207	0.883	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@]1(C)CO1	197041429	573553469	/nfs/dbraw/zinc/55/34/69/573553469.db2.gz	MFBNDRWSSVJXSM-FXQIFTODSA-N	0	0	142.198	0.958	10	30		ACEERN
CN1CCCCC[C@@H]1[C@H](N)C#N	259504448	573553506	/nfs/dbraw/zinc/55/35/06/573553506.db2.gz	BDLDHLRSEPFQJX-RKDXNWHRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H](C=O)C1COC1	107395502	573553520	/nfs/dbraw/zinc/55/35/20/573553520.db2.gz	FJMRDHHWPVZIES-YFKPBYRVSA-N	0	0	114.144	0.468	10	30		ACEERN
CN1CCCCC[C@H]1[C@H](N)C#N	259504443	573553622	/nfs/dbraw/zinc/55/36/22/573553622.db2.gz	BDLDHLRSEPFQJX-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
C=CC[C@@](C)(O)[C@H](C)CO	238438061	573553657	/nfs/dbraw/zinc/55/36/57/573553657.db2.gz	JNBWUSZGQKCEPC-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@H](C=O)[C@@H]1CCOC1	107395862	573553774	/nfs/dbraw/zinc/55/37/74/573553774.db2.gz	NNTVWIONRRWRDL-RNFRBKRXSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@H](C=O)[C@H]1CCOC1	107395866	573553955	/nfs/dbraw/zinc/55/39/55/573553955.db2.gz	NNTVWIONRRWRDL-RQJHMYQMSA-N	0	0	128.171	0.858	10	30		ACEERN
N#CCCC1COC1	107395451	573553964	/nfs/dbraw/zinc/55/39/64/573553964.db2.gz	DRNKJGAACJECBU-UHFFFAOYSA-N	0	0	111.144	0.937	10	30		ACEERN
CN1CCCCC[C@@H]1[C@@H](N)C#N	259504445	573553989	/nfs/dbraw/zinc/55/39/89/573553989.db2.gz	BDLDHLRSEPFQJX-DTWKUNHWSA-N	0	0	167.256	0.712	10	30		ACEERN
CN1CC(Nc2cc(C#N)ccn2)C1	306505226	573554039	/nfs/dbraw/zinc/55/40/39/573554039.db2.gz	SRFLSTFDGOZREE-UHFFFAOYSA-N	0	0	188.234	0.679	10	30		ACEERN
C[C@H]1OCC[C@H]1S(=O)(=O)CC#N	235616540	573554101	/nfs/dbraw/zinc/55/41/01/573554101.db2.gz	BFNJPUBGYOGZMJ-RNFRBKRXSA-N	0	0	189.236	0.102	10	30		ACEERN
CC[C@@H](C#N)c1nnns1	259506148	573554114	/nfs/dbraw/zinc/55/41/14/573554114.db2.gz	QPWTVAPFRBAVHS-BYPYZUCNSA-N	0	0	154.198	0.950	10	30		ACEERN
N#CC[C@@H]1OCCC1=O	259505281	573554149	/nfs/dbraw/zinc/55/41/49/573554149.db2.gz	BEYKSGOWHRHWIV-LURJTMIESA-N	0	0	125.127	0.258	10	30		ACEERN
C[C@H]1CC[C@@H](C#N)NC1=O	211908576	573554169	/nfs/dbraw/zinc/55/41/69/573554169.db2.gz	KSRZKLVIIKKFQA-WDSKDSINSA-N	0	0	138.170	0.425	10	30		ACEERN
CC(C)OC[C@]12O[C@H]1C=CC2=O	197044524	573554302	/nfs/dbraw/zinc/55/43/02/573554302.db2.gz	WZOWBXPTOWUFFX-DTWKUNHWSA-N	0	0	168.192	0.688	10	30		ACEERN
N#CC[C@H]1OCC[C@@H]1O	259507555	573554316	/nfs/dbraw/zinc/55/43/16/573554316.db2.gz	BMKWHWRLZIVADV-NTSWFWBYSA-N	0	0	127.143	0.050	10	30		ACEERN
O=C([O-])CCCCC[NH2+]CC#CCO	717479432	573554420	/nfs/dbraw/zinc/55/44/20/573554420.db2.gz	WHLLBJOVABZTSF-UHFFFAOYSA-N	0	0	199.250	0.217	10	30		ACEERN
Cn1c(C#N)nc(C#N)c1C#N	197045983	573554512	/nfs/dbraw/zinc/55/45/12/573554512.db2.gz	DZIUZCIYNYIXFX-UHFFFAOYSA-N	0	0	157.136	0.035	10	30		ACEERN
N#C[C@@H]1CC[C@@H]2C(=O)CCCN12	259504453	573554527	/nfs/dbraw/zinc/55/45/27/573554527.db2.gz	BDNVVZKNZKKKFB-JGVFFNPUSA-N	0	0	164.208	0.706	10	30		ACEERN
C#Cc1nc(N)nc(SC)n1	238438366	573555606	/nfs/dbraw/zinc/55/56/06/573555606.db2.gz	NWTJIBRJPMFPEU-UHFFFAOYSA-N	0	0	166.209	0.157	10	30		ACEERN
CC[C@@H](C=O)C1OCCO1	145176644	573558297	/nfs/dbraw/zinc/55/82/97/573558297.db2.gz	PRFRURFXPRMKGH-LURJTMIESA-N	0	0	144.170	0.584	10	30		ACEERN
CO[C@H]1[C@H](C#N)C12CC2	259507678	573555524	/nfs/dbraw/zinc/55/55/24/573555524.db2.gz	BPEHDIAZUXHUEB-WDSKDSINSA-N	0	0	123.155	0.935	10	30		ACEERN
CC[C@@H](C#N)NC1(CO)CCC1	129484631	573555537	/nfs/dbraw/zinc/55/55/37/573555537.db2.gz	DDMYLAYOEMQBLA-QMMMGPOBSA-N	0	0	168.240	0.793	10	30		ACEERN
Cc1nnsc1C(=NN)NC(C)C	83576170	573556509	/nfs/dbraw/zinc/55/65/09/573556509.db2.gz	CPFDAYBAVKNRLH-UHFFFAOYSA-N	0	0	199.283	0.465	10	30		ACEERN
CO[C@@H]1[C@@H](C#N)C12CC2	259507675	573556618	/nfs/dbraw/zinc/55/66/18/573556618.db2.gz	BPEHDIAZUXHUEB-PHDIDXHHSA-N	0	0	123.155	0.935	10	30		ACEERN
O=C[C@@H](O)c1ccsc1	78636813	573557341	/nfs/dbraw/zinc/55/73/41/573557341.db2.gz	GCHSGMWHWIJXBS-ZCFIWIBFSA-N	0	0	142.179	0.980	10	30		ACEERN
C=C[C@H](C)[C@@H]1NC(=O)[C@@H]1[C@@H](C)O	238438749	573557422	/nfs/dbraw/zinc/55/74/22/573557422.db2.gz	JVASKQSWOCXAKG-OSMVPFSASA-N	0	0	169.224	0.304	10	30		ACEERN
Cn1cc(C#N)c2c1CNC2	259506678	573557530	/nfs/dbraw/zinc/55/75/30/573557530.db2.gz	BKYAWXAWXUBDJB-UHFFFAOYSA-N	0	0	147.181	0.500	10	30		ACEERN
CC(C)(C)CNC(=O)NCC=O	258060873	573557536	/nfs/dbraw/zinc/55/75/36/573557536.db2.gz	IDGCCARXVUHXAY-UHFFFAOYSA-N	0	0	172.228	0.531	10	30		ACEERN
CC(C)c1nnsc1C(=O)NO	83577261	573557565	/nfs/dbraw/zinc/55/75/65/573557565.db2.gz	LWKSICPJBYGOCP-UHFFFAOYSA-N	0	0	187.224	0.781	10	30		ACEERN
Cc1nc(C(=NN)NC2CC2)cs1	83576177	573557748	/nfs/dbraw/zinc/55/77/48/573557748.db2.gz	VYBCAHDSNKAYMN-UHFFFAOYSA-N	0	0	196.279	0.824	10	30		ACEERN
N#CC[C@@H]1CC[S@](=O)C[C@H]1O	259505209	573557843	/nfs/dbraw/zinc/55/78/43/573557843.db2.gz	BENJRFLOQAJFOS-AMXGMDGSSA-N	0	0	173.237	0.030	10	30		ACEERN
CCCNC(=NN)c1snnc1C	83576166	573557872	/nfs/dbraw/zinc/55/78/72/573557872.db2.gz	VVEDBLLIESNCIN-UHFFFAOYSA-N	0	0	199.283	0.466	10	30		ACEERN
CC(C)(C)[C@@](C)(O)C=O	78636558	573557899	/nfs/dbraw/zinc/55/78/99/573557899.db2.gz	NDKPKDICNGMPRY-ZETCQYMHSA-N	0	0	130.187	0.982	10	30		ACEERN
N#Cc1cnnc(-n2cccn2)c1	306657465	573558057	/nfs/dbraw/zinc/55/80/57/573558057.db2.gz	MVPTYXCHFOBXJT-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C#CCC(=O)NCc1ccc(N)cc1	236351139	573558095	/nfs/dbraw/zinc/55/80/95/573558095.db2.gz	GLLQDXJBVBBTCA-UHFFFAOYSA-N	0	0	188.230	0.908	10	30		ACEERN
SCCC1COC1	259506091	573558295	/nfs/dbraw/zinc/55/82/95/573558295.db2.gz	QOSRBEVYOKPBDF-UHFFFAOYSA-N	0	0	118.201	0.953	10	30		ACEERN
N#CC[C@@H]1OCC[C@@H]1O	259507559	573558328	/nfs/dbraw/zinc/55/83/28/573558328.db2.gz	BMKWHWRLZIVADV-WDSKDSINSA-N	0	0	127.143	0.050	10	30		ACEERN
CCNC(=NN)c1snnc1C	83576162	573558379	/nfs/dbraw/zinc/55/83/79/573558379.db2.gz	JEUQTPPVVPGVAK-UHFFFAOYSA-N	0	0	185.256	0.076	10	30		ACEERN
CN1CCCCC[C@H]1[C@@H](N)C#N	259504446	573558382	/nfs/dbraw/zinc/55/83/82/573558382.db2.gz	BDLDHLRSEPFQJX-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
CC[C@H](C#N)c1nnns1	259506149	573558410	/nfs/dbraw/zinc/55/84/10/573558410.db2.gz	QPWTVAPFRBAVHS-SCSAIBSYSA-N	0	0	154.198	0.950	10	30		ACEERN
C=C(CO)c1cc(N)ccc1N	145193425	573558423	/nfs/dbraw/zinc/55/84/23/573558423.db2.gz	PMEZDJOAGHRLGP-UHFFFAOYSA-N	0	0	164.208	0.857	10	30		ACEERN
N#CC[C@@H]1CC[S@@](=O)C[C@H]1O	259505216	573558561	/nfs/dbraw/zinc/55/85/61/573558561.db2.gz	BENJRFLOQAJFOS-OPVBNTEQSA-N	0	0	173.237	0.030	10	30		ACEERN
CO[C@@H]1[C@H](C#N)C12CC2	259507673	573558568	/nfs/dbraw/zinc/55/85/68/573558568.db2.gz	BPEHDIAZUXHUEB-NTSWFWBYSA-N	0	0	123.155	0.935	10	30		ACEERN
C#CCCOc1ccc(N)nn1	236334146	573558582	/nfs/dbraw/zinc/55/85/82/573558582.db2.gz	VDXNQBKNCXFXIV-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
CC[C@H](C=O)C1OCCO1	145176849	573558677	/nfs/dbraw/zinc/55/86/77/573558677.db2.gz	PRFRURFXPRMKGH-ZCFIWIBFSA-N	0	0	144.170	0.584	10	30		ACEERN
CC(C)[C@@H](O)c1cc(C#N)n[nH]1	259508181	573558739	/nfs/dbraw/zinc/55/87/39/573558739.db2.gz	QXGFJNJFPZZKPA-MRVPVSSYSA-N	0	0	165.196	0.971	10	30		ACEERN
CCOC(=O)c1cncn1CC=O	259505270	573558804	/nfs/dbraw/zinc/55/88/04/573558804.db2.gz	BEXAEQRIBLBCKN-UHFFFAOYSA-N	0	0	182.179	0.259	10	30		ACEERN
C#CCCC[C@H]1COC[C@@H]1O	687984233	573558921	/nfs/dbraw/zinc/55/89/21/573558921.db2.gz	SXPZMAXXVZKUKU-IUCAKERBSA-N	0	0	154.209	0.797	10	30		ACEERN
Cc1nc(C(N)=NN)cs1	83576197	573559065	/nfs/dbraw/zinc/55/90/65/573559065.db2.gz	MLYXZCARWXYVCE-UHFFFAOYSA-N	0	0	156.214	0.031	10	30		ACEERN
CC(C)c1nnsc1C(N)=NN	83577464	573559444	/nfs/dbraw/zinc/55/94/44/573559444.db2.gz	PPLLYKLVCBECIL-UHFFFAOYSA-N	0	0	185.256	0.241	10	30		ACEERN
C=CC[C@H]1OC(=O)C(=C)[C@H]1O	145194521	573559253	/nfs/dbraw/zinc/55/92/53/573559253.db2.gz	DWDZTDOECCJPFU-RNFRBKRXSA-N	0	0	154.165	0.405	10	30		ACEERN
CCN1CC(n2cc(C#N)cn2)C1	257831044	573562164	/nfs/dbraw/zinc/56/21/64/573562164.db2.gz	JJVCABSCVFIBDX-UHFFFAOYSA-N	0	0	176.223	0.631	10	30		ACEERN
C[C@@](N)(C#N)Cc1ccc(O)c(O)c1	145160367	573560767	/nfs/dbraw/zinc/56/07/67/573560767.db2.gz	VGZANEPZAWSYTJ-JTQLQIEISA-N	0	0	192.218	0.881	10	30		ACEERN
COC(=O)C#Cc1csc(C)n1	83576423	573560849	/nfs/dbraw/zinc/56/08/49/573560849.db2.gz	LBGKORBFLWIVHI-UHFFFAOYSA-N	0	0	181.216	0.976	10	30		ACEERN
C#CCOC[C@@H](C)C(C)=O	238440197	573561407	/nfs/dbraw/zinc/56/14/07/573561407.db2.gz	DEZVAYPVGIQZMN-SSDOTTSWSA-N	0	0	140.182	0.861	10	30		ACEERN
N#Cc1cc(C(=O)CN)c(F)cc1F	258061882	573561561	/nfs/dbraw/zinc/56/15/61/573561561.db2.gz	LMLMWWVANVXSTQ-UHFFFAOYSA-N	0	0	196.156	0.978	10	30		ACEERN
C[C@](N)(C#N)Cc1ccc(O)c(O)c1	145160157	573561564	/nfs/dbraw/zinc/56/15/64/573561564.db2.gz	VGZANEPZAWSYTJ-SNVBAGLBSA-N	0	0	192.218	0.881	10	30		ACEERN
CN(/N=C/c1ccccn1)C(N)=S	6371790	573561923	/nfs/dbraw/zinc/56/19/23/573561923.db2.gz	UGXCAWLZSLSVKX-IZZDOVSWSA-N	0	0	194.263	0.591	10	30		ACEERN
CC[C@]([NH3+])(S)[C@H](C)S(=O)(=O)[O-]	145103526	573561980	/nfs/dbraw/zinc/56/19/80/573561980.db2.gz	GZWSHAISSRXERE-WHFBIAKZSA-N	0	0	199.297	0.258	10	30		ACEERN
C#CCCC[C@@H]1COC[C@H]1O	687984234	573562017	/nfs/dbraw/zinc/56/20/17/573562017.db2.gz	SXPZMAXXVZKUKU-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCCOc1nccnc1N	236350692	573562037	/nfs/dbraw/zinc/56/20/37/573562037.db2.gz	ZYFCHRHDBXYVRV-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
CCC(C#N)=C1NCCN1C	259614237	573562056	/nfs/dbraw/zinc/56/20/56/573562056.db2.gz	FHNDTHVYXCEZRV-SSDOTTSWSA-N	0	0	151.213	0.880	10	30		ACEERN
CNC(=O)O/N=C(\Cl)C(C)=O	145198293	573562065	/nfs/dbraw/zinc/56/20/65/573562065.db2.gz	GTDAGOBNMQRZAS-YWEYNIOJSA-N	0	0	178.575	0.484	10	30		ACEERN
COC[C@@H](C)Oc1cc(C#N)ncn1	308622446	573562122	/nfs/dbraw/zinc/56/21/22/573562122.db2.gz	UPMILHXETOJJPX-SSDOTTSWSA-N	0	0	193.206	0.762	10	30		ACEERN
C[C@@H](O)[C@@](C)(Cl)C#N	238440335	573562233	/nfs/dbraw/zinc/56/22/33/573562233.db2.gz	AYQSSQYVALHURE-UHNVWZDZSA-N	0	0	133.578	0.888	10	30		ACEERN
C[C@@H](C#C[C@H](C)C=O)C=O	238439866	573562335	/nfs/dbraw/zinc/56/23/35/573562335.db2.gz	WTTCPACLKMJAFM-YUMQZZPRSA-N	0	0	138.166	0.660	10	30		ACEERN
N#Cc1cnc(OCCCO)c(N)c1	236336350	573562442	/nfs/dbraw/zinc/56/24/42/573562442.db2.gz	SMZVILADVNSSLP-UHFFFAOYSA-N	0	0	193.206	0.297	10	30		ACEERN
CC(C)(C)c1nnsc1C(N)=NN	83582517	573562785	/nfs/dbraw/zinc/56/27/85/573562785.db2.gz	HBSZAQBWNPDMFD-UHFFFAOYSA-N	0	0	199.283	0.415	10	30		ACEERN
N#Cc1cnc(N2CCCN2)cn1	306660313	573562574	/nfs/dbraw/zinc/56/25/74/573562574.db2.gz	QFESMPNSWZOONO-UHFFFAOYSA-N	0	0	175.195	0.063	10	30		ACEERN
CCCc1nnsc1C(=NN)NC	83582475	573562578	/nfs/dbraw/zinc/56/25/78/573562578.db2.gz	VTOOFNLWWOGSQA-UHFFFAOYSA-N	0	0	199.283	0.330	10	30		ACEERN
CCNC(=NN)c1snnc1CC	83582478	573562793	/nfs/dbraw/zinc/56/27/93/573562793.db2.gz	QYFDRZFLQBOEGR-UHFFFAOYSA-N	0	0	199.283	0.330	10	30		ACEERN
N#Cc1nc(SCCO)ccc1N	236339208	573562719	/nfs/dbraw/zinc/56/27/19/573562719.db2.gz	DVBVASHZVUEKGO-UHFFFAOYSA-N	0	0	195.247	0.620	10	30		ACEERN
O=C(/C=C\C(=O)c1ccccc1)CO	308622866	573563119	/nfs/dbraw/zinc/56/31/19/573563119.db2.gz	HKMNKMAJOZTDBF-SREVYHEPSA-N	0	0	190.198	0.987	10	30		ACEERN
C[C@@H](O)[C@@](C)(Cl)C=O	238440351	573563123	/nfs/dbraw/zinc/56/31/23/573563123.db2.gz	NPOICAWYJNIINF-UHNVWZDZSA-N	0	0	136.578	0.564	10	30		ACEERN
COC(=O)N1CC[C@H](C=O)C1	107399650	573563327	/nfs/dbraw/zinc/56/33/27/573563327.db2.gz	BJESOOKYLNHFOR-LURJTMIESA-N	0	0	157.169	0.274	10	30		ACEERN
C[C@@H](C=O)COCCCO	238440388	573563364	/nfs/dbraw/zinc/56/33/64/573563364.db2.gz	KXGUMGFUFOMKJP-ZETCQYMHSA-N	0	0	146.186	0.220	10	30		ACEERN
COC(=O)N1CC(CC=O)C1	107399644	573563392	/nfs/dbraw/zinc/56/33/92/573563392.db2.gz	YYNRFXKHHADLBD-UHFFFAOYSA-N	0	0	157.169	0.274	10	30		ACEERN
CC(C)(C)NC(=NN)c1cnns1	83592991	573563428	/nfs/dbraw/zinc/56/34/28/573563428.db2.gz	ZTIONFLLBVBYEC-UHFFFAOYSA-N	0	0	199.283	0.547	10	30		ACEERN
C[C@@H]1[C@H](C#N)CCC(=O)N1C	259614223	573563472	/nfs/dbraw/zinc/56/34/72/573563472.db2.gz	FGYNYMNNCQSTQC-RQJHMYQMSA-N	0	0	152.197	0.767	10	30		ACEERN
C=C(CO)C[C@]1(CO)CCCO1	238682033	573563525	/nfs/dbraw/zinc/56/35/25/573563525.db2.gz	PNSQWJPUQIHJBO-VIFPVBQESA-N	0	0	172.224	0.467	10	30		ACEERN
C#CCCC[C@@H]1COC[C@@H]1O	687984231	573563538	/nfs/dbraw/zinc/56/35/38/573563538.db2.gz	SXPZMAXXVZKUKU-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
CCNC(=O)NCCNC[C@H](C)C#N	308622666	573563820	/nfs/dbraw/zinc/56/38/20/573563820.db2.gz	XFZPBAWZLYWEAL-MRVPVSSYSA-N	0	0	198.270	0.055	10	30		ACEERN
N#Cc1cnc(NCCCO)c(N)c1	236332759	573563827	/nfs/dbraw/zinc/56/38/27/573563827.db2.gz	JLVAQNGGUAPGJJ-UHFFFAOYSA-N	0	0	192.222	0.330	10	30		ACEERN
CC(C)NC(=NN)c1cnns1	83592988	573563920	/nfs/dbraw/zinc/56/39/20/573563920.db2.gz	YMJHKKPSQNCFCN-UHFFFAOYSA-N	0	0	185.256	0.156	10	30		ACEERN
CN(CCC#N)c1ncc(CO)cn1	126481711	573563946	/nfs/dbraw/zinc/56/39/46/573563946.db2.gz	QPHDBCOTPNSQGN-UHFFFAOYSA-N	0	0	192.222	0.319	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C\[C@@H](C)O	215533865	573564020	/nfs/dbraw/zinc/56/40/20/573564020.db2.gz	WCYDKJXIAMJMAR-IEKVDETDSA-N	0	0	182.219	0.878	10	30		ACEERN
C=C[C@H](CC(=O)OC)OC	145256967	573564037	/nfs/dbraw/zinc/56/40/37/573564037.db2.gz	NERJHJJFZZQHRU-ZCFIWIBFSA-N	0	0	144.170	0.751	10	30		ACEERN
N#CC(=O)Nc1cccnc1	258776126	573564038	/nfs/dbraw/zinc/56/40/38/573564038.db2.gz	XVJVWAHXIQSSLA-UHFFFAOYSA-N	0	0	147.137	0.544	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1csnn1	83591574	573564043	/nfs/dbraw/zinc/56/40/43/573564043.db2.gz	DFWMFNWGJBBBSB-YFKPBYRVSA-N	0	0	196.235	0.522	10	30		ACEERN
CCCNC(=NN)c1cnns1	83592986	573564216	/nfs/dbraw/zinc/56/42/16/573564216.db2.gz	ACEKCGLJLUSWGT-UHFFFAOYSA-N	0	0	185.256	0.158	10	30		ACEERN
COC(=O)N1CC(CC#N)C1	107398720	573564231	/nfs/dbraw/zinc/56/42/31/573564231.db2.gz	FQHVDKITXFUHOE-UHFFFAOYSA-N	0	0	154.169	0.598	10	30		ACEERN
CC#CC(=O)O[C@@H](C)/C=C\[C@@H](C)O	215533773	573564249	/nfs/dbraw/zinc/56/42/49/573564249.db2.gz	WCYDKJXIAMJMAR-WVXMWNJGSA-N	0	0	182.219	0.878	10	30		ACEERN
COC(=O)N1CC[C@@H](C=O)C1	107399654	573564488	/nfs/dbraw/zinc/56/44/88/573564488.db2.gz	BJESOOKYLNHFOR-ZCFIWIBFSA-N	0	0	157.169	0.274	10	30		ACEERN
C[C@@H]1CCOC(=O)C1=CO	238432599	573564318	/nfs/dbraw/zinc/56/43/18/573564318.db2.gz	LPWONDLVUGKDAH-PHDIDXHHSA-N	0	0	142.154	0.385	10	30		ACEERN
N#Cc1cnc(-n2cccn2)c(N)c1	236338058	573564334	/nfs/dbraw/zinc/56/43/34/573564334.db2.gz	IDGQRWYTLSLUDR-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1nc(C=O)n2c1CCCC2	259614651	573564341	/nfs/dbraw/zinc/56/43/41/573564341.db2.gz	XGNBQDAWYBMRCL-UHFFFAOYSA-N	0	0	175.191	0.904	10	30		ACEERN
C#CCCOc1cc(N)nc(N)n1	236349820	573564552	/nfs/dbraw/zinc/56/45/52/573564552.db2.gz	MUPORIXLUMYEPW-UHFFFAOYSA-N	0	0	178.195	0.043	10	30		ACEERN
C=CCN1C=CC(=O)C[C@H]1[C@@H](C)O	238432895	573564664	/nfs/dbraw/zinc/56/46/64/573564664.db2.gz	FYDSCYPMFSEHRD-SCZZXKLOSA-N	0	0	181.235	0.710	10	30		ACEERN
NN=C(N)SC(F)F	83590323	573564678	/nfs/dbraw/zinc/56/46/78/573564678.db2.gz	MKDFKLWNHCJLTO-UHFFFAOYSA-N	0	0	141.146	0.131	10	30		ACEERN
N#Cc1cnc(N2CCC(=O)CC2)o1	259512556	573564747	/nfs/dbraw/zinc/56/47/47/573564747.db2.gz	ADVMZQZITSTAGS-UHFFFAOYSA-N	0	0	191.190	0.716	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1csnn1	83591575	573564866	/nfs/dbraw/zinc/56/48/66/573564866.db2.gz	DFWMFNWGJBBBSB-RXMQYKEDSA-N	0	0	196.235	0.522	10	30		ACEERN
CC(=O)C1C(=O)C(C)=C([O-])C1=O	238432833	573564948	/nfs/dbraw/zinc/56/49/48/573564948.db2.gz	GEJPNOBECKBLMK-GSVOUGTGSA-N	0	0	168.148	0.175	10	30		ACEERN
C[C@H](C#N)CC(C)(CO)CO	145236616	573564961	/nfs/dbraw/zinc/56/49/61/573564961.db2.gz	IFNSJSUPSJHXBZ-ZETCQYMHSA-N	0	0	157.213	0.527	10	30		ACEERN
CCNC(=O)NCCNC[C@@H](C)C#N	308622670	573564967	/nfs/dbraw/zinc/56/49/67/573564967.db2.gz	XFZPBAWZLYWEAL-QMMMGPOBSA-N	0	0	198.270	0.055	10	30		ACEERN
C[C@@]12C=CC(=O)C[C@@H]1OCCO2	145203750	573565012	/nfs/dbraw/zinc/56/50/12/573565012.db2.gz	MSWBKLMQVHHJSE-DTWKUNHWSA-N	0	0	168.192	0.690	10	30		ACEERN
C[C@@H](C#N)CC(C)(CO)CO	145236804	573565036	/nfs/dbraw/zinc/56/50/36/573565036.db2.gz	IFNSJSUPSJHXBZ-SSDOTTSWSA-N	0	0	157.213	0.527	10	30		ACEERN
N#C[C@H]1SCCC[C@H]1O	259512642	573565096	/nfs/dbraw/zinc/56/50/96/573565096.db2.gz	CEJICVATEUOAOE-PHDIDXHHSA-N	0	0	143.211	0.766	10	30		ACEERN
CC(C)NC(=NN)c1csnn1	83592340	573565101	/nfs/dbraw/zinc/56/51/01/573565101.db2.gz	BLPHURACEPFWND-UHFFFAOYSA-N	0	0	185.256	0.156	10	30		ACEERN
CC(C)(C)NC(=NN)c1csnn1	83592345	573565160	/nfs/dbraw/zinc/56/51/60/573565160.db2.gz	UPWSRSUNPUMAST-UHFFFAOYSA-N	0	0	199.283	0.547	10	30		ACEERN
Cc1cnc(-n2nncc2C#N)s1	259512537	573565175	/nfs/dbraw/zinc/56/51/75/573565175.db2.gz	ACYYQQAEQJGGFF-UHFFFAOYSA-N	0	0	191.219	0.904	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C/[C@@H](C)O	215533909	573565205	/nfs/dbraw/zinc/56/52/05/573565205.db2.gz	WCYDKJXIAMJMAR-VRIGTBSNSA-N	0	0	182.219	0.878	10	30		ACEERN
COCCN[C@@H](C#N)c1cscn1	126479339	573566185	/nfs/dbraw/zinc/56/61/85/573566185.db2.gz	LJGQXODVKKBPGB-ZETCQYMHSA-N	0	0	197.263	0.944	10	30		ACEERN
COC[C@H](C#N)N[C@@H](C)[C@H]1CCOC1	308623740	573566124	/nfs/dbraw/zinc/56/61/24/573566124.db2.gz	VEHUATVJFBLUNX-GUBZILKMSA-N	0	0	198.266	0.540	10	30		ACEERN
CO/N=C/C#N	145255446	573566306	/nfs/dbraw/zinc/56/63/06/573566306.db2.gz	JDRCEMRHTYUUCJ-HWKANZROSA-N	0	0	84.078	0.142	10	30		ACEERN
O=C[C@@H]1C[C@@H]2OC(=O)C[C@H]21	145231734	573566319	/nfs/dbraw/zinc/56/63/19/573566319.db2.gz	KRWUDAXAVNDITH-ZLUOBGJFSA-N	0	0	140.138	0.137	10	30		ACEERN
CC[C@@H](C#N)NC[C@H]1CCCC(=O)N1	308633432	573566389	/nfs/dbraw/zinc/56/63/89/573566389.db2.gz	ZYEGJWFBTRTANY-DTWKUNHWSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@@H]1CCC(=O)C=C1CO	238432884	573566414	/nfs/dbraw/zinc/56/64/14/573566414.db2.gz	MWUZXSUINNRHTD-ZCFIWIBFSA-N	0	0	140.182	0.904	10	30		ACEERN
CC(C)CN(C)C(=O)C#N	258778448	573566425	/nfs/dbraw/zinc/56/64/25/573566425.db2.gz	YEASWUQFIYYHOI-UHFFFAOYSA-N	0	0	140.186	0.624	10	30		ACEERN
C[C@H](C#N)CN1CCCOC1=O	86681398	573566451	/nfs/dbraw/zinc/56/64/51/573566451.db2.gz	GCEYKNDROCJIDC-SSDOTTSWSA-N	0	0	168.196	0.988	10	30		ACEERN
C=C[C@@H](CC(=O)OC)OC	145257122	573566494	/nfs/dbraw/zinc/56/64/94/573566494.db2.gz	NERJHJJFZZQHRU-LURJTMIESA-N	0	0	144.170	0.751	10	30		ACEERN
CC[C@H](C#N)NC[C@H]1CCCC(=O)N1	308633434	573566651	/nfs/dbraw/zinc/56/66/51/573566651.db2.gz	ZYEGJWFBTRTANY-RKDXNWHRSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@@H](C#N)CN1CCCOC1=O	86681400	573566690	/nfs/dbraw/zinc/56/66/90/573566690.db2.gz	GCEYKNDROCJIDC-ZETCQYMHSA-N	0	0	168.196	0.988	10	30		ACEERN
Cc1ncc([C@H](C)O)c(C=NO)c1O	308624423	573566700	/nfs/dbraw/zinc/56/67/00/573566700.db2.gz	JMTGRLJVWKPESD-LURJTMIESA-N	0	0	196.206	0.957	10	30		ACEERN
C[C@H]1CC[C@@H](C)OS(=O)(=O)O1	59618193	573566706	/nfs/dbraw/zinc/56/67/06/573566706.db2.gz	FFNNTDFOYJVHHU-OLQVQODUSA-N	0	0	180.225	0.835	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1N1CCNC1=O	86681532	573566738	/nfs/dbraw/zinc/56/67/38/573566738.db2.gz	GCLKHSKCGRXNJM-SFYZADRCSA-N	0	0	179.223	0.704	10	30		ACEERN
COc1ccc(/C=N\CCO)c(O)c1	308624288	573566841	/nfs/dbraw/zinc/56/68/41/573566841.db2.gz	IYZHUQHAPYOQTC-XFFZJAGNSA-N	0	0	195.218	0.812	10	30		ACEERN
C[C@@H]1C[C@@H](C#N)CS1(=O)=O	107400235	573566828	/nfs/dbraw/zinc/56/68/28/573566828.db2.gz	ZDXIPXIIKSPKGE-RITPCOANSA-N	0	0	159.210	0.333	10	30		ACEERN
CC[C@@H](O)Cn1cc(C#N)ccc1=O	306298197	573567078	/nfs/dbraw/zinc/56/70/78/573567078.db2.gz	GYLAIIDVPJELAZ-SECBINFHSA-N	0	0	192.218	0.491	10	30		ACEERN
C[C@@H]1CCC(=O)C=C1NN(C)C	238432929	573566908	/nfs/dbraw/zinc/56/69/08/573566908.db2.gz	MAWKSWAPJVAIQI-SSDOTTSWSA-N	0	0	168.240	0.936	10	30		ACEERN
C[C@@H](C#N)CN1CCNC1=O	86681379	573566914	/nfs/dbraw/zinc/56/69/14/573566914.db2.gz	SFKPVKRRWAYISR-LURJTMIESA-N	0	0	153.185	0.171	10	30		ACEERN
C[C@H](O)/C=C/CCC=O	238432608	573566937	/nfs/dbraw/zinc/56/69/37/573566937.db2.gz	YJFGKLJGXKYBFY-MZTFZBDOSA-N	0	0	128.171	0.903	10	30		ACEERN
OCC[C@@H](O)C/N=C\c1ccccc1	308623881	573566963	/nfs/dbraw/zinc/56/69/63/573566963.db2.gz	ITONWKNQCCJFAJ-HQQGHWSLSA-N	0	0	193.246	0.849	10	30		ACEERN
C[C@@H](C#N)CN1CCCNC1=O	86681432	573567042	/nfs/dbraw/zinc/56/70/42/573567042.db2.gz	AWFMXAFERBCOEO-ZETCQYMHSA-N	0	0	167.212	0.561	10	30		ACEERN
[O-]N=C[C@H](O)c1cc(O)c(O)c(O)c1	308625338	573567050	/nfs/dbraw/zinc/56/70/50/573567050.db2.gz	KLZJVHRSXWGUEU-ZETCQYMHSA-N	0	0	199.162	0.297	10	30		ACEERN
CC(=O)O[C@H]1CC=CC(=O)C1	144368883	573576565	/nfs/dbraw/zinc/57/65/65/573576565.db2.gz	CFAUEVTUKYDUSG-QMMMGPOBSA-N	0	0	154.165	0.837	10	30		ACEERN
CC#CC(=O)O[C@H](C)/C=C/CO	215533327	573567914	/nfs/dbraw/zinc/56/79/14/573567914.db2.gz	KBBPHBCCGQNOIW-YZCDNWJKSA-N	0	0	168.192	0.490	10	30		ACEERN
C[C@H]1C[C@@H](C=O)CS1(=O)=O	107400913	573568154	/nfs/dbraw/zinc/56/81/54/573568154.db2.gz	BWZZXRNBZXXJCC-WDSKDSINSA-N	0	0	162.210	0.009	10	30		ACEERN
C/C(Cl)=N/OC(N)=O	95794391	573567950	/nfs/dbraw/zinc/56/79/50/573567950.db2.gz	FQBOTPCIUBJMRB-KXFIGUGUSA-N	0	0	136.538	0.654	10	30		ACEERN
CO[S@](=O)N1CCC(C=O)CC1	238432630	573567982	/nfs/dbraw/zinc/56/79/82/573567982.db2.gz	XLLMZPWWQPKYAO-LBPRGKRZSA-N	0	0	191.252	0.122	10	30		ACEERN
CC1=CC(=O)[C@H]([C@@H](C)O)C1	238433059	573567995	/nfs/dbraw/zinc/56/79/95/573567995.db2.gz	UKICTNKRRFNSKI-RQJHMYQMSA-N	0	0	140.182	0.903	10	30		ACEERN
CC#C[C@]1(C)O[C@H]1CO	224323308	573568091	/nfs/dbraw/zinc/56/80/91/573568091.db2.gz	SBNKWBJVGWWLEM-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
N#CC[C@H]1CCC(=S)N1	211916340	573569093	/nfs/dbraw/zinc/56/90/93/573569093.db2.gz	HNFDNDAIZOYZLO-RXMQYKEDSA-N	0	0	140.211	0.979	10	30		ACEERN
N#C[C@@H]1SCCC[C@@H]1O	259512644	573569187	/nfs/dbraw/zinc/56/91/87/573569187.db2.gz	CEJICVATEUOAOE-WDSKDSINSA-N	0	0	143.211	0.766	10	30		ACEERN
COC[C@H](C#N)N[C@@H](C)[C@@H]1CCOC1	308623737	573569231	/nfs/dbraw/zinc/56/92/31/573569231.db2.gz	VEHUATVJFBLUNX-AEJSXWLSSA-N	0	0	198.266	0.540	10	30		ACEERN
Cc1ccc([C@H](N)C=O)o1	259511488	573569260	/nfs/dbraw/zinc/56/92/60/573569260.db2.gz	VEJDUCONRPLYHS-ZCFIWIBFSA-N	0	0	139.154	0.787	10	30		ACEERN
C[C@H](C=O)[C@H]1OC(=O)[C@@H]1C	238444041	573569326	/nfs/dbraw/zinc/56/93/26/573569326.db2.gz	HKWKFHNXZASHSE-HSUXUTPPSA-N	0	0	142.154	0.383	10	30		ACEERN
C[C@H](CC#N)N1CCNC1=O	86681172	573569361	/nfs/dbraw/zinc/56/93/61/573569361.db2.gz	IVULOHCWIQECLH-ZCFIWIBFSA-N	0	0	153.185	0.314	10	30		ACEERN
N#C[C@H]1CCC[C@H]1N1CCNC1=O	86681529	573569367	/nfs/dbraw/zinc/56/93/67/573569367.db2.gz	GCLKHSKCGRXNJM-HTQZYQBOSA-N	0	0	179.223	0.704	10	30		ACEERN
CC1=CC(=NNC(N)=[NH2+])C=C(C)C1=O	238445767	573569368	/nfs/dbraw/zinc/56/93/68/573569368.db2.gz	YMIZHZLHZAINCM-UHFFFAOYSA-N	0	0	192.222	0.091	10	30		ACEERN
O=C[C@@]1(O)CCc2c(O)cccc21	257831864	573570429	/nfs/dbraw/zinc/57/04/29/573570429.db2.gz	JTVSJCXCJRVABU-JTQLQIEISA-N	0	0	178.187	0.725	10	30		ACEERN
C#CCONCC(=O)NCCC(C)C	308624357	573570430	/nfs/dbraw/zinc/57/04/30/573570430.db2.gz	ZDFLUYGPUCLMQR-UHFFFAOYSA-N	0	0	198.266	0.303	10	30		ACEERN
C=CCNC(=O)c1cc(O)ccc1N	236355820	573570586	/nfs/dbraw/zinc/57/05/86/573570586.db2.gz	PEGOQHADOFWXNJ-UHFFFAOYSA-N	0	0	192.218	0.890	10	30		ACEERN
[O-]N=C[C@@H](O)c1cc(O)c(O)c(O)c1	308625337	573570587	/nfs/dbraw/zinc/57/05/87/573570587.db2.gz	KLZJVHRSXWGUEU-SSDOTTSWSA-N	0	0	199.162	0.297	10	30		ACEERN
C#CCCOc1nc(N)ncc1F	236356895	573570601	/nfs/dbraw/zinc/57/06/01/573570601.db2.gz	YYZWQVFJYXVIAC-UHFFFAOYSA-N	0	0	181.170	0.600	10	30		ACEERN
C=C[C@H]1CCCN[C@H]1C(=O)OC	211924991	573570619	/nfs/dbraw/zinc/57/06/19/573570619.db2.gz	JWSAANMYPJDQJR-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
C#C[C@H]([NH2+]CC(C)(C)O)C(C)(C)OC	308625745	573570684	/nfs/dbraw/zinc/57/06/84/573570684.db2.gz	WABCOPUOESSUOI-VIFPVBQESA-N	0	0	199.294	0.774	10	30		ACEERN
Cn1ncnc1[C@H]1CCC[C@@H](C#N)N1	259514312	573570789	/nfs/dbraw/zinc/57/07/89/573570789.db2.gz	AHACJXSFJUWYQV-JGVFFNPUSA-N	0	0	191.238	0.522	10	30		ACEERN
CN1CCc2nn(C)c(C#N)c2C1	257832337	573570888	/nfs/dbraw/zinc/57/08/88/573570888.db2.gz	KAAVPBPCUOZFGQ-UHFFFAOYSA-N	0	0	176.223	0.280	10	30		ACEERN
Cn1ncnc1[C@@H]1CCC[C@H](C#N)N1	259514314	573571091	/nfs/dbraw/zinc/57/10/91/573571091.db2.gz	AHACJXSFJUWYQV-SFYZADRCSA-N	0	0	191.238	0.522	10	30		ACEERN
O=C[C@]1(O)CCc2c(O)cccc21	257831867	573571125	/nfs/dbraw/zinc/57/11/25/573571125.db2.gz	JTVSJCXCJRVABU-SNVBAGLBSA-N	0	0	178.187	0.725	10	30		ACEERN
C[C@@H]1[C@@H](O)CC2=CC(=O)C[C@@H]21	238443961	573571186	/nfs/dbraw/zinc/57/11/86/573571186.db2.gz	WJHJMJPJUBEOBW-NGESMGFYSA-N	0	0	152.193	0.903	10	30		ACEERN
C[C@@H]1C[C@@H]([C@@H](O)C=O)OC(C)(C)O1	238433414	573571199	/nfs/dbraw/zinc/57/11/99/573571199.db2.gz	SNHQEQSGMGHCBY-CSMHCCOUSA-N	0	0	188.223	0.476	10	30		ACEERN
N#CCS(=O)(=O)c1ccc[nH]1	259113816	573571226	/nfs/dbraw/zinc/57/12/26/573571226.db2.gz	RHEFXZBDMFMJPI-UHFFFAOYSA-N	0	0	170.193	0.312	10	30		ACEERN
CCCN1C(=O)CCN1CCC=O	257832332	573571380	/nfs/dbraw/zinc/57/13/80/573571380.db2.gz	JZSIMSVIVGKMHL-UHFFFAOYSA-N	0	0	184.239	0.435	10	30		ACEERN
C[C@H](C=O)[C@H]1CCC[C@@H]1O	238443959	573571383	/nfs/dbraw/zinc/57/13/83/573571383.db2.gz	AUJJABCQJWAZPJ-PRJMDXOYSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H](C#N)N[C@H]1C=CO[C@@H](C)[C@@H]1O	238444036	573571418	/nfs/dbraw/zinc/57/14/18/573571418.db2.gz	LQUCNYUTSXFDGI-JBDRJPRFSA-N	0	0	182.223	0.150	10	30		ACEERN
N#Cc1cnn(C[C@@H]2CCC(=O)N2)c1	306298012	573571478	/nfs/dbraw/zinc/57/14/78/573571478.db2.gz	NOMLHSOTOXPLTE-QMMMGPOBSA-N	0	0	190.206	0.033	10	30		ACEERN
N#Cc1cccn1C[C@H]1CCC(=O)N1	306296863	573571568	/nfs/dbraw/zinc/57/15/68/573571568.db2.gz	IQFIENYRNNVAIA-MRVPVSSYSA-N	0	0	189.218	0.638	10	30		ACEERN
OC[C@@H]1CCCCC1=NOC[C@@H]1CO1	308633650	573571596	/nfs/dbraw/zinc/57/15/96/573571596.db2.gz	XCBKVYJPBHATKK-IUCAKERBSA-N	0	0	199.250	0.940	10	30		ACEERN
C=C[C@@H]1NC(=O)N[C@@H]1C=C	211920836	573571599	/nfs/dbraw/zinc/57/15/99/573571599.db2.gz	QRDGOLLYJREZLT-OLQVQODUSA-N	0	0	138.170	0.408	10	30		ACEERN
N#Cc1c(N)nsc1N	84231994	573571600	/nfs/dbraw/zinc/57/16/00/573571600.db2.gz	YNPPSHLDJFZGMQ-UHFFFAOYSA-N	0	0	140.171	0.179	10	30		ACEERN
COC(=O)CC1(CC#N)OCCO1	258064541	573571603	/nfs/dbraw/zinc/57/16/03/573571603.db2.gz	TVBRQXXXERMVBX-UHFFFAOYSA-N	0	0	185.179	0.206	10	30		ACEERN
C[C@H](O)[C@@H](O)/C=C\C(=O)c1ccco1	308635071	573571714	/nfs/dbraw/zinc/57/17/14/573571714.db2.gz	XXUZUOIEYNWBFX-QLFXJFTPSA-N	0	0	196.202	0.760	10	30		ACEERN
Cc1ncc([C@H](C)O)c(/C=N/O)c1O	238444243	573571809	/nfs/dbraw/zinc/57/18/09/573571809.db2.gz	JMTGRLJVWKPESD-CZALDQMUSA-N	0	0	196.206	0.957	10	30		ACEERN
C[C@H](CS)[C@@H](O)CS	238444257	573571849	/nfs/dbraw/zinc/57/18/49/573571849.db2.gz	KZVHJRSISAXYSV-UHNVWZDZSA-N	0	0	152.284	0.843	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C[C@H](O)CCCC	393537925	573571902	/nfs/dbraw/zinc/57/19/02/573571902.db2.gz	KYZICZSBRFKXNB-UTLUCORTSA-N	0	0	188.267	0.835	10	30		ACEERN
O=C[C@@H](F)C1COC1	257832132	573571913	/nfs/dbraw/zinc/57/19/13/573571913.db2.gz	KMJXDNIALSBDMB-RXMQYKEDSA-N	0	0	118.107	0.170	10	30		ACEERN
C[C@@H]1C(=O)O[C@@H]1CCCC=O	238444068	573571931	/nfs/dbraw/zinc/57/19/31/573571931.db2.gz	XWNRYNMRETUPAM-NKWVEPMBSA-N	0	0	156.181	0.917	10	30		ACEERN
C[C@H](O)CN/C(=N/O)c1ccccc1	238443909	573572163	/nfs/dbraw/zinc/57/21/63/573572163.db2.gz	YXIFBKKFPIGNQL-QMMMGPOBSA-N	0	0	194.234	0.793	10	30		ACEERN
C#CCCC[C@H]1NC(=O)[C@H]1C	238444044	573572184	/nfs/dbraw/zinc/57/21/84/573572184.db2.gz	VLVREGITBRQPKL-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
OC[C@@H]1CCCCC1=NOC[C@H]1CO1	308633646	573572209	/nfs/dbraw/zinc/57/22/09/573572209.db2.gz	XCBKVYJPBHATKK-DTWKUNHWSA-N	0	0	199.250	0.940	10	30		ACEERN
CC1=CC(=O)C(C)(C)C(=O)N1	197400974	573572247	/nfs/dbraw/zinc/57/22/47/573572247.db2.gz	RVQHVYGGPNYSDQ-UHFFFAOYSA-N	0	0	153.181	0.615	10	30		ACEERN
C[C@@H]1[C@@H](O)CC[C@H]1C#N	83632215	573572371	/nfs/dbraw/zinc/57/23/71/573572371.db2.gz	BRBFJSLWYPMEDY-ACZMJKKPSA-N	0	0	125.171	0.917	10	30		ACEERN
C=C[C@H]1NC(=O)N[C@@H]1C=C	211920911	573572422	/nfs/dbraw/zinc/57/24/22/573572422.db2.gz	QRDGOLLYJREZLT-PHDIDXHHSA-N	0	0	138.170	0.408	10	30		ACEERN
C=CC(=O)Cc1cccnc1N	236369539	573572472	/nfs/dbraw/zinc/57/24/72/573572472.db2.gz	IUFRZLUSPZEOEH-UHFFFAOYSA-N	0	0	162.192	0.961	10	30		ACEERN
C#CCN(CC)c1ncc(CO)cn1	126532324	573572499	/nfs/dbraw/zinc/57/24/99/573572499.db2.gz	VRZQJCHWRVJXPZ-UHFFFAOYSA-N	0	0	191.234	0.428	10	30		ACEERN
N#CC(=O)NCCc1cccs1	258782688	573572557	/nfs/dbraw/zinc/57/25/57/573572557.db2.gz	YSNCJGZNBRWNIF-UHFFFAOYSA-N	0	0	180.232	0.930	10	30		ACEERN
C#CCOC(=S)NC(=O)OCC	238272163	573572581	/nfs/dbraw/zinc/57/25/81/573572581.db2.gz	ZOFIVEQWLJSDFW-UHFFFAOYSA-N	0	0	187.220	0.667	10	30		ACEERN
OC[C@H]1CCCCC1=NOC[C@@H]1CO1	308633643	573572582	/nfs/dbraw/zinc/57/25/82/573572582.db2.gz	XCBKVYJPBHATKK-BDAKNGLRSA-N	0	0	199.250	0.940	10	30		ACEERN
C#CCOc1ncc(C=O)s1	145291800	573574785	/nfs/dbraw/zinc/57/47/85/573574785.db2.gz	LPSZSFJVSBFOTR-UHFFFAOYSA-N	0	0	167.189	0.968	10	30		ACEERN
N#Cc1cnn(C[C@H]2CCC(=O)N2)c1	306298011	573573927	/nfs/dbraw/zinc/57/39/27/573573927.db2.gz	NOMLHSOTOXPLTE-MRVPVSSYSA-N	0	0	190.206	0.033	10	30		ACEERN
N#Cc1ccc2c(=O)o[nH]c2c1	257832611	573573940	/nfs/dbraw/zinc/57/39/40/573573940.db2.gz	ACAKEKPMGFOGFR-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
C[C@H](C#N)C[C@@H](C)O	83632196	573574060	/nfs/dbraw/zinc/57/40/60/573574060.db2.gz	LQEFMYGEBZHVCM-NTSWFWBYSA-N	0	0	113.160	0.917	10	30		ACEERN
C[C@@H](C=O)CC#N	83632164	573574242	/nfs/dbraw/zinc/57/42/42/573574242.db2.gz	GSDBCUROWGFXAT-RXMQYKEDSA-N	0	0	97.117	0.735	10	30		ACEERN
Cn1ncnc1[C@H]1CCC[C@H](C#N)N1	259514310	573574405	/nfs/dbraw/zinc/57/44/05/573574405.db2.gz	AHACJXSFJUWYQV-HTQZYQBOSA-N	0	0	191.238	0.522	10	30		ACEERN
C[C@@H]1[C@@H](O)CC[C@@H]1C#N	83632219	573574498	/nfs/dbraw/zinc/57/44/98/573574498.db2.gz	BRBFJSLWYPMEDY-XVMARJQXSA-N	0	0	125.171	0.917	10	30		ACEERN
N#Cc1c([C@@H]2CCC[C@H]2[NH3+])o[n-]c1=O	259514349	573574513	/nfs/dbraw/zinc/57/45/13/573574513.db2.gz	AHUKLEMQQPAERW-IYSWYEEDSA-N	0	0	193.206	0.434	10	30		ACEERN
N#C[C@@H]1CN[C@@H](C(F)(F)F)C[C@H]1O	259615637	573574533	/nfs/dbraw/zinc/57/45/33/573574533.db2.gz	GZXBYRRODHBJSI-HSUXUTPPSA-N	0	0	194.156	0.411	10	30		ACEERN
C=CCN(CC)c1ncc(CO)cn1	126533057	573575701	/nfs/dbraw/zinc/57/57/01/573575701.db2.gz	MWQLJWFFFPEWGX-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
C=C[C@@H](O)/C=N/N(C)C	145282026	573576611	/nfs/dbraw/zinc/57/66/11/573576611.db2.gz	ZYOVVZKJHZKNEX-LUFONEFESA-N	0	0	128.175	0.081	10	30		ACEERN
Cc1cc(C(N)=NN)sc1C	83631965	573575824	/nfs/dbraw/zinc/57/58/24/573575824.db2.gz	WINFEWUXDAMRLN-UHFFFAOYSA-N	0	0	169.253	0.944	10	30		ACEERN
COC1=C[C@H](OC)O[C@H](C)C1=O	60073389	573576028	/nfs/dbraw/zinc/57/60/28/573576028.db2.gz	PEYCUVYKPFIYHB-IYSWYEEDSA-N	0	0	172.180	0.477	10	30		ACEERN
CC[C@H](O)[C@@H](C=O)CC	144324493	573576056	/nfs/dbraw/zinc/57/60/56/573576056.db2.gz	AUQQMGMQTMMXCN-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
C=C[C@H](O)/C=N/N(C)C	145282437	573576149	/nfs/dbraw/zinc/57/61/49/573576149.db2.gz	ZYOVVZKJHZKNEX-YXXZKMSWSA-N	0	0	128.175	0.081	10	30		ACEERN
C#CC[C@@H](O)[C@H](OCCC)[C@H](O)C=C	308635782	573576318	/nfs/dbraw/zinc/57/63/18/573576318.db2.gz	YLGKEUZMKNDWTQ-GMTAPVOTSA-N	0	0	198.262	0.713	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)[C@H](C)OC	308401264	573576334	/nfs/dbraw/zinc/57/63/34/573576334.db2.gz	HFDAUOABURRQSN-YUMQZZPRSA-N	0	0	184.239	0.342	10	30		ACEERN
CCc1ncc(OCC=O)cn1	258503030	573576499	/nfs/dbraw/zinc/57/64/99/573576499.db2.gz	MERSXNMZOKIBCI-UHFFFAOYSA-N	0	0	166.180	0.617	10	30		ACEERN
NC(=O)C(=O)/C=C/c1ccco1	144327179	573577823	/nfs/dbraw/zinc/57/78/23/573577823.db2.gz	BPQJHHJIJCZACJ-ONEGZZNKSA-N	0	0	165.148	0.347	10	30		ACEERN
C#CCNC(=N)c1ccccn1	144417938	573577841	/nfs/dbraw/zinc/57/78/41/573577841.db2.gz	GMVWWYHTTCJBLU-UHFFFAOYSA-N	0	0	159.192	0.420	10	30		ACEERN
COC1=CC(=O)C=C(C(C)=O)C1=N	238444547	573577697	/nfs/dbraw/zinc/57/76/97/573577697.db2.gz	KMAZKPWXJRICGI-UHFFFAOYSA-N	0	0	179.175	0.635	10	30		ACEERN
N#Cc1ccc(NC(=O)C=O)cc1	258793629	573577736	/nfs/dbraw/zinc/57/77/36/573577736.db2.gz	RZRIJYUKRFPNLK-UHFFFAOYSA-N	0	0	174.159	0.696	10	30		ACEERN
CC(C)(C#N)CCN1C(=O)CNC1=O	83640556	573577765	/nfs/dbraw/zinc/57/77/65/573577765.db2.gz	RVQBSVKPCIWZRK-UHFFFAOYSA-N	0	0	195.222	0.478	10	30		ACEERN
COC(=O)N1C[C@H](C)C(=O)[C@H](C#N)C1	144301346	573579040	/nfs/dbraw/zinc/57/90/40/573579040.db2.gz	NAXYPQNQAQGKJG-NKWVEPMBSA-N	0	0	196.206	0.413	10	30		ACEERN
CC1(C)[C@@H](C#N)[C@H]1O	259516237	573577890	/nfs/dbraw/zinc/57/78/90/573577890.db2.gz	CNIATEICEFLCBD-CRCLSJGQSA-N	0	0	111.144	0.527	10	30		ACEERN
CCc1noc(CNCCC#N)n1	308401208	573577975	/nfs/dbraw/zinc/57/79/75/573577975.db2.gz	HBUILCNOTAIRKO-UHFFFAOYSA-N	0	0	180.211	0.635	10	30		ACEERN
C=CCOC1CCN(C(N)=O)CC1	308400977	573578005	/nfs/dbraw/zinc/57/80/05/573578005.db2.gz	IKDYFZPDIUPQOK-UHFFFAOYSA-N	0	0	184.239	0.732	10	30		ACEERN
COC1=C[C@@H](OC)O[C@H](C)C1=O	60073395	573578042	/nfs/dbraw/zinc/57/80/42/573578042.db2.gz	PEYCUVYKPFIYHB-VDTYLAMSSA-N	0	0	172.180	0.477	10	30		ACEERN
CC[C@@H]1CN(CCS)C(=O)N1	259517719	573579673	/nfs/dbraw/zinc/57/96/73/573579673.db2.gz	RJEBLJOXYGXZEJ-ZCFIWIBFSA-N	0	0	174.269	0.720	10	30		ACEERN
C=C(C)[C@@H]1NC(=O)[C@@H](C)C[C@@H]1O	238445627	573578200	/nfs/dbraw/zinc/57/82/00/573578200.db2.gz	ZAFHJVLSCXSNQL-FXQIFTODSA-N	0	0	169.224	0.448	10	30		ACEERN
CC1=C[C@H](C)[C@H](O)CC1=O	238441320	573578313	/nfs/dbraw/zinc/57/83/13/573578313.db2.gz	IKMWHRFBKJTJEW-CAHLUQPWSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CCCNS(=O)(=O)c1ccoc1	308400906	573578331	/nfs/dbraw/zinc/57/83/31/573578331.db2.gz	IIHQKGREAVSAGF-UHFFFAOYSA-N	0	0	199.231	0.581	10	30		ACEERN
C[C@@](O)(C#CBr)CCO	238443560	573578488	/nfs/dbraw/zinc/57/84/88/573578488.db2.gz	PJBQBDNLEIIKNK-ZCFIWIBFSA-N	0	0	193.040	0.476	10	30		ACEERN
C=CCCCN(C)C(=O)NCCO	308401221	573578548	/nfs/dbraw/zinc/57/85/48/573578548.db2.gz	HCJWAFIAJJGBAJ-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
N#CCC[C@H]1SC[C@@H]1O	259516206	573578549	/nfs/dbraw/zinc/57/85/49/573578549.db2.gz	CMZZTCZFSHURAG-NTSWFWBYSA-N	0	0	143.211	0.766	10	30		ACEERN
CN(Cc1cc[nH]c1)C(=O)CC#N	258786836	573578567	/nfs/dbraw/zinc/57/85/67/573578567.db2.gz	ZHASEFVBYWUXHI-UHFFFAOYSA-N	0	0	177.207	0.887	10	30		ACEERN
Cn1ccc(CC[C@@H]2CO2)n1	124676262	573578634	/nfs/dbraw/zinc/57/86/34/573578634.db2.gz	RQAJYAQDJBUBQI-MRVPVSSYSA-N	0	0	152.197	0.752	10	30		ACEERN
Cc1cc(C)c(C=O)c(C)c1C#N	238445521	573579867	/nfs/dbraw/zinc/57/98/67/573579867.db2.gz	ZUFOKPKIWNHDCF-IZZDOVSWSA-N	0	0	173.215	0.881	10	30		ACEERN
CC(C)(C#N)CCN1CC(=O)NC1=O	83640464	573578723	/nfs/dbraw/zinc/57/87/23/573578723.db2.gz	HLMKGGLZYKQLIE-UHFFFAOYSA-N	0	0	195.222	0.478	10	30		ACEERN
C#CCOc1cc[nH]c1C(=O)OC	308401750	573578744	/nfs/dbraw/zinc/57/87/44/573578744.db2.gz	HJTQZIPXVWLOSG-UHFFFAOYSA-N	0	0	179.175	0.813	10	30		ACEERN
N#CCC[C@@H]1SC[C@@H]1O	259516212	573578773	/nfs/dbraw/zinc/57/87/73/573578773.db2.gz	CMZZTCZFSHURAG-WDSKDSINSA-N	0	0	143.211	0.766	10	30		ACEERN
C#C[C@@H](O)C#CCC	144469472	573578914	/nfs/dbraw/zinc/57/89/14/573578914.db2.gz	MIHHNBNPGKCVMY-SSDOTTSWSA-N	0	0	108.140	0.394	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)C=C	238441397	573578976	/nfs/dbraw/zinc/57/89/76/573578976.db2.gz	GZVPPOYOZBDTCD-BQBZGAKWSA-N	0	0	128.171	0.470	10	30		ACEERN
N#Cc1cccn(-c2ccncn2)c1=O	259517383	573578996	/nfs/dbraw/zinc/57/89/96/573578996.db2.gz	ANOAPMOADJRJJF-UHFFFAOYSA-N	0	0	198.185	0.499	10	30		ACEERN
C[C@H]1CNc2onc(C#N)c2N1C	259615231	573579018	/nfs/dbraw/zinc/57/90/18/573579018.db2.gz	GKLSHXOWESJFEA-YFKPBYRVSA-N	0	0	178.195	0.796	10	30		ACEERN
C[C@@H]1CC[C@@H](C=O)[C@@]1(C)O	238441452	573579045	/nfs/dbraw/zinc/57/90/45/573579045.db2.gz	AOMMFGBUGSDCFK-CSMHCCOUSA-N	0	0	142.198	0.982	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@@H](O)C[NH+](C)C	690200476	573579088	/nfs/dbraw/zinc/57/90/88/573579088.db2.gz	ORBVHUUVBSYULR-ZJUUUORDSA-N	0	0	199.298	0.143	10	30		ACEERN
N#CC1(C(=O)NC2CCCC2)COC1	258804795	573582222	/nfs/dbraw/zinc/58/22/22/573582222.db2.gz	SXOFOOGDEXKZHA-UHFFFAOYSA-N	0	0	194.234	0.585	10	30		ACEERN
Cc1nsc([C@H](C#N)CO)n1	83649997	573579199	/nfs/dbraw/zinc/57/91/99/573579199.db2.gz	GMFQFSYPPXZBKG-RXMQYKEDSA-N	0	0	169.209	0.446	10	30		ACEERN
O=C(CCS)Nc1cc[nH]n1	259517564	573580613	/nfs/dbraw/zinc/58/06/13/573580613.db2.gz	SKKSPENXHGVDOP-UHFFFAOYSA-N	0	0	171.225	0.668	10	30		ACEERN
COC(=O)N1CC(C#N)C(=O)[C@H](C)C1	144301135	573579331	/nfs/dbraw/zinc/57/93/31/573579331.db2.gz	NAXYPQNQAQGKJG-RNFRBKRXSA-N	0	0	196.206	0.413	10	30		ACEERN
C=C[C@](C)(O)C(=C)CO	238441225	573579351	/nfs/dbraw/zinc/57/93/51/573579351.db2.gz	SESLXPMAYSZWSP-ZETCQYMHSA-N	0	0	128.171	0.472	10	30		ACEERN
CC1(C)[C@@H](O)[C@H]1C#N	259516243	573579379	/nfs/dbraw/zinc/57/93/79/573579379.db2.gz	CNIATEICEFLCBD-UHNVWZDZSA-N	0	0	111.144	0.527	10	30		ACEERN
CCC(C#N)=C1NCCN1C	259615869	573579446	/nfs/dbraw/zinc/57/94/46/573579446.db2.gz	FHNDTHVYXCEZRV-ZETCQYMHSA-N	0	0	151.213	0.880	10	30		ACEERN
N#CCCCc1nnc2n1CCOC2	259517463	573579520	/nfs/dbraw/zinc/57/95/20/573579520.db2.gz	APZYGXXQIQGFIJ-UHFFFAOYSA-N	0	0	192.222	0.655	10	30		ACEERN
C[C@@H]1/C(=N/O)N/C(=N/O)[C@@H]1C	238440774	573579572	/nfs/dbraw/zinc/57/95/72/573579572.db2.gz	RNCVTCSFICGWDQ-ZXZARUISSA-N	0	0	157.173	0.437	10	30		ACEERN
CC(=O)[C@H](CO)[C@H](C)C=O	238441564	573579535	/nfs/dbraw/zinc/57/95/35/573579535.db2.gz	CZWSJJLEZKWNHC-IYSWYEEDSA-N	0	0	144.170	0.019	10	30		ACEERN
C[C@H](C=O)C1OCCCO1	238441080	573579709	/nfs/dbraw/zinc/57/97/09/573579709.db2.gz	LTEVBJNPUARFNX-ZCFIWIBFSA-N	0	0	144.170	0.584	10	30		ACEERN
C[C@@H]1SCC[C@@H]1[C@@H](N)C#N	259517108	573579714	/nfs/dbraw/zinc/57/97/14/573579714.db2.gz	CRHZLLVACCRSGZ-ACZMJKKPSA-N	0	0	156.254	0.979	10	30		ACEERN
C#CCCCN(C)Cc1nc[nH]n1	308401815	573579724	/nfs/dbraw/zinc/57/97/24/573579724.db2.gz	HMHWVNJTDINRRQ-UHFFFAOYSA-N	0	0	178.239	0.650	10	30		ACEERN
CC[C@@H](O)[C@H](C=O)CC	144323904	573579741	/nfs/dbraw/zinc/57/97/41/573579741.db2.gz	AUQQMGMQTMMXCN-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@@H](O)C[NH+](C)C	690200470	573579773	/nfs/dbraw/zinc/57/97/73/573579773.db2.gz	ORBVHUUVBSYULR-UWVGGRQHSA-N	0	0	199.298	0.143	10	30		ACEERN
C[NH+](C)C1(C=O)CCC1	259516101	573579812	/nfs/dbraw/zinc/57/98/12/573579812.db2.gz	ZUAGNLLZDYNRKP-UHFFFAOYSA-N	0	0	127.187	0.670	10	30		ACEERN
O=C(CNCc1ccc(F)cc1)NO	90741773	573579857	/nfs/dbraw/zinc/57/98/57/573579857.db2.gz	WJCIJJMILIDIKR-UHFFFAOYSA-N	0	0	198.197	0.421	10	30		ACEERN
CC[C@H]1CN(CCS)C(=O)N1	259517718	573579888	/nfs/dbraw/zinc/57/98/88/573579888.db2.gz	RJEBLJOXYGXZEJ-LURJTMIESA-N	0	0	174.269	0.720	10	30		ACEERN
COC1=C[C@H](OC)O[C@@H](C)C1=O	60073392	573579927	/nfs/dbraw/zinc/57/99/27/573579927.db2.gz	PEYCUVYKPFIYHB-CAHLUQPWSA-N	0	0	172.180	0.477	10	30		ACEERN
C[C@H](C=O)[C@@H](C)[C@@](C)(O)CO	238441410	573579980	/nfs/dbraw/zinc/57/99/80/573579980.db2.gz	YFGJPGAEIDGKJR-PRJMDXOYSA-N	0	0	160.213	0.201	10	30		ACEERN
CC(=O)O[C@@H]1CC=CC(=O)C1	144368664	573579988	/nfs/dbraw/zinc/57/99/88/573579988.db2.gz	CFAUEVTUKYDUSG-MRVPVSSYSA-N	0	0	154.165	0.837	10	30		ACEERN
C#C[C@@H](C)O[C@@H]1C=CC(=O)CO1	144399389	573580101	/nfs/dbraw/zinc/58/01/01/573580101.db2.gz	SGTGXRUYTJXMSW-VXNVDRBHSA-N	0	0	166.176	0.506	10	30		ACEERN
N#CCC[C@@H]1SC[C@H]1O	259516210	573580178	/nfs/dbraw/zinc/58/01/78/573580178.db2.gz	CMZZTCZFSHURAG-RITPCOANSA-N	0	0	143.211	0.766	10	30		ACEERN
CC(C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]2(C)C#N	259517423	573580183	/nfs/dbraw/zinc/58/01/83/573580183.db2.gz	AOINSVCFUFMJAT-LYIWLLOFSA-N	0	0	192.218	0.539	10	30		ACEERN
COC1=C[C@@H](OC)O[C@@H](C)C1=O	60073398	573580228	/nfs/dbraw/zinc/58/02/28/573580228.db2.gz	PEYCUVYKPFIYHB-FSPLSTOPSA-N	0	0	172.180	0.477	10	30		ACEERN
Cc1ccccc1C[NH2+]CC(=O)NO	90741777	573580273	/nfs/dbraw/zinc/58/02/73/573580273.db2.gz	QIDMNYBQWXDYAY-UHFFFAOYSA-N	0	0	194.234	0.590	10	30		ACEERN
CC[C@H](C#N)N(C)C[C@H](O)C[NH+](C)C	690200467	573580428	/nfs/dbraw/zinc/58/04/28/573580428.db2.gz	ORBVHUUVBSYULR-NXEZZACHSA-N	0	0	199.298	0.143	10	30		ACEERN
C[C@@H]1CC[C@@H](C=O)N2C(=O)OC[C@@H]12	238441330	573580467	/nfs/dbraw/zinc/58/04/67/573580467.db2.gz	BKXLPMLNZFUSQI-CSMHCCOUSA-N	0	0	183.207	0.805	10	30		ACEERN
COC(=O)N1C[C@@H](C)C(=O)[C@@H](C#N)C1	144301546	573580491	/nfs/dbraw/zinc/58/04/91/573580491.db2.gz	NAXYPQNQAQGKJG-RQJHMYQMSA-N	0	0	196.206	0.413	10	30		ACEERN
N#Cc1ccc2c(c1)C(=N)NC2=N	144417520	573580498	/nfs/dbraw/zinc/58/04/98/573580498.db2.gz	INYIRIRLWHMJMO-UHFFFAOYSA-N	0	0	170.175	0.812	10	30		ACEERN
C=C[C@](C)(O)C#CC=O	238441178	573580511	/nfs/dbraw/zinc/58/05/11/573580511.db2.gz	SCNAMLRUKUNLCR-ZETCQYMHSA-N	0	0	124.139	0.126	10	30		ACEERN
N#CCC[C@H]1SC[C@H]1O	259516208	573580537	/nfs/dbraw/zinc/58/05/37/573580537.db2.gz	CMZZTCZFSHURAG-PHDIDXHHSA-N	0	0	143.211	0.766	10	30		ACEERN
C[C@@H]1CC[C@@H](C=O)N2C(=O)CC[C@@H]12	238441319	573580565	/nfs/dbraw/zinc/58/05/65/573580565.db2.gz	ZZODKCLIDWXFND-VGMNWLOBSA-N	0	0	181.235	0.975	10	30		ACEERN
C[C@@H]1C(=O)N/C(=N/O)[C@@H]1C	238440790	573580657	/nfs/dbraw/zinc/58/06/57/573580657.db2.gz	WBIIMJXMNKELBN-DMTCNVIQSA-N	0	0	142.158	0.176	10	30		ACEERN
CC1(C)[C@H](O)[C@H]1C#N	259516240	573580684	/nfs/dbraw/zinc/58/06/84/573580684.db2.gz	CNIATEICEFLCBD-RFZPGFLSSA-N	0	0	111.144	0.527	10	30		ACEERN
Cc1nsc([C@@H](C#N)CO)n1	83649999	573580725	/nfs/dbraw/zinc/58/07/25/573580725.db2.gz	GMFQFSYPPXZBKG-YFKPBYRVSA-N	0	0	169.209	0.446	10	30		ACEERN
O=C(C[NH2+]CCc1ccccc1)NO	90741780	573580776	/nfs/dbraw/zinc/58/07/76/573580776.db2.gz	YDTHHAGOHNNFNY-UHFFFAOYSA-N	0	0	194.234	0.324	10	30		ACEERN
CC1(C)[C@@H](O)[C@@H]1C#N	259516245	573580834	/nfs/dbraw/zinc/58/08/34/573580834.db2.gz	CNIATEICEFLCBD-WHFBIAKZSA-N	0	0	111.144	0.527	10	30		ACEERN
C[C@H]1CNc2c(c(C#N)nn2C)N1C	259517491	573580884	/nfs/dbraw/zinc/58/08/84/573580884.db2.gz	AQRVFILYEFKFMJ-LURJTMIESA-N	0	0	191.238	0.542	10	30		ACEERN
C=CC[C@H](O)[C@](C)(O)[C@@H](C)O	238440830	573581035	/nfs/dbraw/zinc/58/10/35/573581035.db2.gz	HAUBJVUCTHUXLK-GJMOJQLCSA-N	0	0	160.213	0.055	10	30		ACEERN
C=CCP(CO)CO	144415460	573581073	/nfs/dbraw/zinc/58/10/73/573581073.db2.gz	OXHCUBQEURARKR-UHFFFAOYSA-N	0	0	134.115	0.554	10	30		ACEERN
CN(CCC#N)c1ncns1	83651324	573581093	/nfs/dbraw/zinc/58/10/93/573581093.db2.gz	SRGCPABGIWMOPI-UHFFFAOYSA-N	0	0	168.225	0.888	10	30		ACEERN
CC[C@H](O)[C@H](C=O)CC	144324294	573581229	/nfs/dbraw/zinc/58/12/29/573581229.db2.gz	AUQQMGMQTMMXCN-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
C#C[C@H](C)COCCO	238440449	573581272	/nfs/dbraw/zinc/58/12/72/573581272.db2.gz	YBCRRHXJLGYNLC-ZETCQYMHSA-N	0	0	128.171	0.265	10	30		ACEERN
C[C@@H]1C(=O)C=C(NN(C)C)[C@@H]1C	238441349	573581308	/nfs/dbraw/zinc/58/13/08/573581308.db2.gz	XBXUFBWIMODPPJ-RQJHMYQMSA-N	0	0	168.240	0.791	10	30		ACEERN
CC[C@@H](C#N)N(C)C[C@H](O)C[NH+](C)C	690200473	573581337	/nfs/dbraw/zinc/58/13/37/573581337.db2.gz	ORBVHUUVBSYULR-VHSXEESVSA-N	0	0	199.298	0.143	10	30		ACEERN
N#CC(C(=O)CO)=C(O)C1CCC1	308402510	573581448	/nfs/dbraw/zinc/58/14/48/573581448.db2.gz	JMGKTAJWEQPFAO-SSDOTTSWSA-N	0	0	181.191	0.057	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC1(CO)CC1	126556385	573583460	/nfs/dbraw/zinc/58/34/60/573583460.db2.gz	VUOGDBHEJQFTOO-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
C#CCCON=C(N)[C@H](C)OCC	308402134	573581553	/nfs/dbraw/zinc/58/15/53/573581553.db2.gz	HMYGFUSAYJJQSP-QMMMGPOBSA-N	0	0	184.239	0.724	10	30		ACEERN
C#C[C@](O)(Cc1ccccc1)[C@@H](C)O	238441305	573581676	/nfs/dbraw/zinc/58/16/76/573581676.db2.gz	HOSGXRGUXJUNDZ-PWSUYJOCSA-N	0	0	190.242	0.974	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(O)C=C	238441484	573581684	/nfs/dbraw/zinc/58/16/84/573581684.db2.gz	GZVPPOYOZBDTCD-RQJHMYQMSA-N	0	0	128.171	0.470	10	30		ACEERN
O=CC1(c2ccncc2)COC1	258800898	573581716	/nfs/dbraw/zinc/58/17/16/573581716.db2.gz	NHGPCRUEADUGAX-UHFFFAOYSA-N	0	0	163.176	0.549	10	30		ACEERN
C[C@@H]1CC[C@@H](C=O)c2nccc(=O)n21	238441510	573581823	/nfs/dbraw/zinc/58/18/23/573581823.db2.gz	CTEKFEFUJWTPEF-SFYZADRCSA-N	0	0	192.218	0.881	10	30		ACEERN
C#CCCCCN[C@H]1CCOC1=O	308402916	573581850	/nfs/dbraw/zinc/58/18/50/573581850.db2.gz	JNKOIDUTIBTBCA-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
N#CCCN(CCO)C(=O)C1CC1	308402120	573581951	/nfs/dbraw/zinc/58/19/51/573581951.db2.gz	JFFHTEPJJVWAQG-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
C=C1C(=O)C(OC)=C1OC	238441341	573582141	/nfs/dbraw/zinc/58/21/41/573582141.db2.gz	DILCKQYWKCEDLW-UHFFFAOYSA-N	0	0	140.138	0.630	10	30		ACEERN
C=CC[C@@](C)(O)COC	86712628	573582185	/nfs/dbraw/zinc/58/21/85/573582185.db2.gz	WASZZZKDFSZNDY-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
COc1cc(C=NN)cc(OC)c1	308402153	573582241	/nfs/dbraw/zinc/58/22/41/573582241.db2.gz	HNZRLCLPDYNOGD-UHFFFAOYSA-N	0	0	180.207	0.996	10	30		ACEERN
CC(C)(CCCO)/C(N)=N/O	83643252	573582279	/nfs/dbraw/zinc/58/22/79/573582279.db2.gz	VWHKHSXHYGUZMV-UHFFFAOYSA-N	0	0	160.217	0.532	10	30		ACEERN
Cc1cnc(-n2nc(C#N)cc2N)o1	259615253	573582283	/nfs/dbraw/zinc/58/22/83/573582283.db2.gz	GKZMTQKNCFIFSN-UHFFFAOYSA-N	0	0	189.178	0.623	10	30		ACEERN
C[C@H](C=O)[C@@H]1CCC[C@@H]1O	238442380	573583499	/nfs/dbraw/zinc/58/34/99/573583499.db2.gz	AUJJABCQJWAZPJ-CSMHCCOUSA-N	0	0	142.198	0.982	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C[C@@H]1CCOC1	717500920	573582347	/nfs/dbraw/zinc/58/23/47/573582347.db2.gz	AJCQEHJACLBOBV-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
CCO[C@H](C)CNC(=O)C=NOC	308403447	573582395	/nfs/dbraw/zinc/58/23/95/573582395.db2.gz	IHNGNSHGNWGFSK-SSDOTTSWSA-N	0	0	188.227	0.160	10	30		ACEERN
CC1=C[C@H](C)[C@@H](O)CC1=O	238441306	573582410	/nfs/dbraw/zinc/58/24/10/573582410.db2.gz	IKMWHRFBKJTJEW-FSPLSTOPSA-N	0	0	140.182	0.903	10	30		ACEERN
CN(CC#N)[C@H]1CSCCC1=O	259615297	573582443	/nfs/dbraw/zinc/58/24/43/573582443.db2.gz	GLLNXJHIFWVSBJ-ZETCQYMHSA-N	0	0	184.264	0.516	10	30		ACEERN
C#CCN(CC=C)c1nccnc1N	308639362	573582465	/nfs/dbraw/zinc/58/24/65/573582465.db2.gz	CFCLTSCFBPIBEB-UHFFFAOYSA-N	0	0	188.234	0.684	10	30		ACEERN
Cn1ccc(CC[C@H]2CO2)n1	124676490	573582519	/nfs/dbraw/zinc/58/25/19/573582519.db2.gz	RQAJYAQDJBUBQI-QMMMGPOBSA-N	0	0	152.197	0.752	10	30		ACEERN
C#CCSCCNC(=O)C1COC1	308402954	573582584	/nfs/dbraw/zinc/58/25/84/573582584.db2.gz	JQWTZBSRBQAYLY-UHFFFAOYSA-N	0	0	199.275	0.115	10	30		ACEERN
CC(C)(C#N)CCN1CC(O)C1	83640409	573582643	/nfs/dbraw/zinc/58/26/43/573582643.db2.gz	HAFGDGQKAIYWCJ-UHFFFAOYSA-N	0	0	168.240	0.603	10	30		ACEERN
CC(C)(C#N)CCN1CCNCC1=O	83640412	573582657	/nfs/dbraw/zinc/58/26/57/573582657.db2.gz	YQZURMDYUNHKOS-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
C#CCCON=C(N)[C@@H](C)OCC	308402133	573582770	/nfs/dbraw/zinc/58/27/70/573582770.db2.gz	HMYGFUSAYJJQSP-MRVPVSSYSA-N	0	0	184.239	0.724	10	30		ACEERN
N#CC(C(=O)CO)=C(O)C1CCC1	308402512	573582779	/nfs/dbraw/zinc/58/27/79/573582779.db2.gz	JMGKTAJWEQPFAO-ZETCQYMHSA-N	0	0	181.191	0.057	10	30		ACEERN
C=CCOC(=O)N1CC[C@H](C(N)=O)C1	308403580	573582809	/nfs/dbraw/zinc/58/28/09/573582809.db2.gz	FDSHTWGAXMMQTO-ZETCQYMHSA-N	0	0	198.222	0.116	10	30		ACEERN
C=C(CO)C[C@H](O)C(C)C	144449539	573583010	/nfs/dbraw/zinc/58/30/10/573583010.db2.gz	ZFQQZHPYOJOHIN-QMMMGPOBSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CCN(C)C(=O)c1nccn1C	308402206	573583107	/nfs/dbraw/zinc/58/31/07/573583107.db2.gz	HRRLKHQUZIOAJI-UHFFFAOYSA-N	0	0	179.223	0.678	10	30		ACEERN
C#CCCCCN[C@@H]1CCOC1=O	308402915	573583202	/nfs/dbraw/zinc/58/32/02/573583202.db2.gz	JNKOIDUTIBTBCA-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
C[C@H](C=O)[C@@H]1OC(=O)[C@@H]1C	238442838	573583553	/nfs/dbraw/zinc/58/35/53/573583553.db2.gz	HKWKFHNXZASHSE-PBXRRBTRSA-N	0	0	142.154	0.383	10	30		ACEERN
O=C[C@H]1CCCN(c2ncns2)C1	83672720	573583219	/nfs/dbraw/zinc/58/32/19/573583219.db2.gz	FDQKKJLIJICFAG-ZETCQYMHSA-N	0	0	197.263	0.953	10	30		ACEERN
C#CCC1(C(=O)OCCO)CCC1	308402118	573583257	/nfs/dbraw/zinc/58/32/57/573583257.db2.gz	JFEDJVJITRIVNC-UHFFFAOYSA-N	0	0	182.219	0.716	10	30		ACEERN
C#CC(=O)NC[C@@H](CO)C1CCC1	308403297	573583263	/nfs/dbraw/zinc/58/32/63/573583263.db2.gz	JUKLFBJKQSRQQF-VIFPVBQESA-N	0	0	181.235	0.144	10	30		ACEERN
C#CC(=O)NC[C@H](CO)C1CCC1	308403296	573583343	/nfs/dbraw/zinc/58/33/43/573583343.db2.gz	JUKLFBJKQSRQQF-SECBINFHSA-N	0	0	181.235	0.144	10	30		ACEERN
C#CCOCCC(=O)OCCOC	308402187	573583352	/nfs/dbraw/zinc/58/33/52/573583352.db2.gz	HQCVZWGCLZHRJC-UHFFFAOYSA-N	0	0	186.207	0.216	10	30		ACEERN
Cn1cnc([C@H]2C[C@H](C#N)CCN2)n1	259615386	573583387	/nfs/dbraw/zinc/58/33/87/573583387.db2.gz	GXPXFCNMDPTBTH-HTQZYQBOSA-N	0	0	191.238	0.379	10	30		ACEERN
C=C[C@@](C)(O)CC#CCO	238442001	573583565	/nfs/dbraw/zinc/58/35/65/573583565.db2.gz	CAFLQDQCDGINFH-MRVPVSSYSA-N	0	0	140.182	0.309	10	30		ACEERN
C=CC[C@H](O)[C@H](C)C=O	238441832	573583402	/nfs/dbraw/zinc/58/34/02/573583402.db2.gz	VRMFXJMSSGHVBD-RQJHMYQMSA-N	0	0	128.171	0.758	10	30		ACEERN
C=CCC(=O)[C@@H](C)NC(C)=O	238441966	573584616	/nfs/dbraw/zinc/58/46/16/573584616.db2.gz	AVYSHQDZTIZEDS-ZCFIWIBFSA-N	0	0	155.197	0.656	10	30		ACEERN
COc1c[nH]c([C@H](N)CC#N)c1	238442706	573585086	/nfs/dbraw/zinc/58/50/86/573585086.db2.gz	QNTNRATWOFDOMQ-SSDOTTSWSA-N	0	0	165.196	0.937	10	30		ACEERN
CCO[C@@H](C)CNC(=O)C=NOC	308403448	573585087	/nfs/dbraw/zinc/58/50/87/573585087.db2.gz	IHNGNSHGNWGFSK-ZETCQYMHSA-N	0	0	188.227	0.160	10	30		ACEERN
N#C[C@H](CO)c1ncns1	83674946	573584555	/nfs/dbraw/zinc/58/45/55/573584555.db2.gz	ZDTCGEKKUNTUPE-SCSAIBSYSA-N	0	0	155.182	0.138	10	30		ACEERN
C=CCC[C@](C)(O)C#CCO	238442850	573584625	/nfs/dbraw/zinc/58/46/25/573584625.db2.gz	YARXFEHCJAAHHQ-VIFPVBQESA-N	0	0	154.209	0.699	10	30		ACEERN
O=CC1CCN(c2ncns2)CC1	83672705	573584669	/nfs/dbraw/zinc/58/46/69/573584669.db2.gz	FEPUHEFDZIDYFJ-UHFFFAOYSA-N	0	0	197.263	0.953	10	30		ACEERN
C[C@H](C=O)[C@@H](O)C1SCCS1	238441797	573584718	/nfs/dbraw/zinc/58/47/18/573584718.db2.gz	MYOQEXCTQFFFNA-PHDIDXHHSA-N	0	0	192.305	0.988	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC1(CO)CC1	126556135	573584816	/nfs/dbraw/zinc/58/48/16/573584816.db2.gz	VUOGDBHEJQFTOO-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
Cn1cnc([C@@H]2C[C@H](C#N)CCN2)n1	259615394	573584838	/nfs/dbraw/zinc/58/48/38/573584838.db2.gz	GXPXFCNMDPTBTH-SFYZADRCSA-N	0	0	191.238	0.379	10	30		ACEERN
C[C@H](C=O)[C@@H]1CC(=O)[C@@](C)(O)CC1=O	238442151	573584861	/nfs/dbraw/zinc/58/48/61/573584861.db2.gz	HSTHZOOQYSQQFV-FWWHASMVSA-N	0	0	198.218	0.121	10	30		ACEERN
CSCC(=O)n1ncc(C#N)c1N	306428379	573584912	/nfs/dbraw/zinc/58/49/12/573584912.db2.gz	MHMWWMJUSWNCSH-UHFFFAOYSA-N	0	0	196.235	0.340	10	30		ACEERN
N[C@@H](C=O)c1cc[nH]c1	259115299	573584946	/nfs/dbraw/zinc/58/49/46/573584946.db2.gz	BRBJHQMVVMIZOR-LURJTMIESA-N	0	0	124.143	0.213	10	30		ACEERN
COC[C@@H](C)CN(C)C[C@@H](N)C#N	308402127	573585325	/nfs/dbraw/zinc/58/53/25/573585325.db2.gz	JFVCUHZFWHHGKK-IUCAKERBSA-N	0	0	185.271	0.052	10	30		ACEERN
COC[C@H](C)CN(C)C[C@@H](N)C#N	308402125	573585366	/nfs/dbraw/zinc/58/53/66/573585366.db2.gz	JFVCUHZFWHHGKK-BDAKNGLRSA-N	0	0	185.271	0.052	10	30		ACEERN
CON(C)C(=O)NCC1(C#N)CC1	308403092	573585446	/nfs/dbraw/zinc/58/54/46/573585446.db2.gz	IAYGHRKYOPLTAM-UHFFFAOYSA-N	0	0	183.211	0.493	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NC1(CO)CC1	126556839	573585405	/nfs/dbraw/zinc/58/54/05/573585405.db2.gz	ACMVFWJOVYAHMT-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)NC1(CO)CC1	126557683	573585421	/nfs/dbraw/zinc/58/54/21/573585421.db2.gz	XSBZAANSOJYAEA-MRVPVSSYSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H]1C=CC(=O)C[C@H]1CO	238442643	573587075	/nfs/dbraw/zinc/58/70/75/573587075.db2.gz	ARVUABAMSVKUAE-BQBZGAKWSA-N	0	0	140.182	0.760	10	30		ACEERN
N#Cc1nncn1C/C=C/Cl	307095137	573586525	/nfs/dbraw/zinc/58/65/25/573586525.db2.gz	OQDHOHCCNQBHID-OWOJBTEDSA-N	0	0	168.587	0.902	10	30		ACEERN
N#Cc1ccc(NN)cc1CO	307095406	573586558	/nfs/dbraw/zinc/58/65/58/573586558.db2.gz	CMGLYWXYTJFWPS-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
CCOC(=O)c1cn(CC=O)cn1	259519366	573586899	/nfs/dbraw/zinc/58/68/99/573586899.db2.gz	CXQWDTNYGPTVHC-UHFFFAOYSA-N	0	0	182.179	0.259	10	30		ACEERN
CCc1nsc([C@H](C#N)CO)n1	83674953	573587003	/nfs/dbraw/zinc/58/70/03/573587003.db2.gz	MWHXYAASQTWCHR-RXMQYKEDSA-N	0	0	183.236	0.700	10	30		ACEERN
CCCNC(=O)[C@@H](C#N)C(=O)CC	308404257	573588455	/nfs/dbraw/zinc/58/84/55/573588455.db2.gz	IRCNGTYWPXISEM-ZETCQYMHSA-N	0	0	182.223	0.631	10	30		ACEERN
C=C1C[C@H](C)N(CO)C1=O	224957761	573588523	/nfs/dbraw/zinc/58/85/23/573588523.db2.gz	SNWSKXRIABMBMS-LURJTMIESA-N	0	0	141.170	0.113	10	30		ACEERN
COC(=O)CC[C@H](C)N(C)CC#N	308404288	573588584	/nfs/dbraw/zinc/58/85/84/573588584.db2.gz	ITHODBOTFFQANY-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C[C@H](C=O)[C@H](O)c1cccnc1	238443674	573588599	/nfs/dbraw/zinc/58/85/99/573588599.db2.gz	PNTUGZWJXQAZJN-APPZFPTMSA-N	0	0	165.192	0.950	10	30		ACEERN
C=CCNC(=O)NC[C@@H](C)OCC	308404611	573588602	/nfs/dbraw/zinc/58/86/02/573588602.db2.gz	JAJMPAJHULQDBZ-MRVPVSSYSA-N	0	0	186.255	0.897	10	30		ACEERN
C#CC[N@@H+](CCO)[C@H]1CCCSC1	308405263	573588653	/nfs/dbraw/zinc/58/86/53/573588653.db2.gz	LFASGOLVHQDFCX-JTQLQIEISA-N	0	0	199.319	0.810	10	30		ACEERN
CO/C=C\C[C@@H](C#N)C(=O)OC	145642076	573590278	/nfs/dbraw/zinc/59/02/78/573590278.db2.gz	SCNAQGUBCUKFLS-GLCRXLCDSA-N	0	0	169.180	0.849	10	30		ACEERN
C[C@H](C=O)[C@H](C)[C@@](C)(O)CO	238443148	573589562	/nfs/dbraw/zinc/58/95/62/573589562.db2.gz	YFGJPGAEIDGKJR-CSMHCCOUSA-N	0	0	160.213	0.201	10	30		ACEERN
C[C@H](C=O)[C@H](O)[C@@H]1COC(C)(C)O1	238443558	573589615	/nfs/dbraw/zinc/58/96/15/573589615.db2.gz	KXILDMBXIGLJPA-CSMHCCOUSA-N	0	0	188.223	0.334	10	30		ACEERN
C#CC[N@@H+](CCO)[C@@H]1CCCSC1	308405264	573589644	/nfs/dbraw/zinc/58/96/44/573589644.db2.gz	LFASGOLVHQDFCX-SNVBAGLBSA-N	0	0	199.319	0.810	10	30		ACEERN
Cc1c([C@H](O)[C@H](C)C#N)cnn1C	642817579	573589681	/nfs/dbraw/zinc/58/96/81/573589681.db2.gz	NQGIQIREIYNGTK-HZGVNTEJSA-N	0	0	178.215	0.515	10	30		ACEERN
C=CC#C[C@@](C)(O)CCO	238443582	573589711	/nfs/dbraw/zinc/58/97/11/573589711.db2.gz	YWCBHHULVUDOSM-MRVPVSSYSA-N	0	0	140.182	0.309	10	30		ACEERN
C=C(C[NH2+][C@H]1C[C@@H]1C)C(=O)[O-]	235620359	573589748	/nfs/dbraw/zinc/58/97/48/573589748.db2.gz	SQNZXLLLVMMPIU-FSPLSTOPSA-N	0	0	155.197	0.625	10	30		ACEERN
N#C[C@@H]1C[C@@H](c2cnsn2)CCN1	259519025	573589840	/nfs/dbraw/zinc/58/98/40/573589840.db2.gz	ARXXZXLNUVWIOM-BQBZGAKWSA-N	0	0	194.263	0.897	10	30		ACEERN
C=C(F)[C@@](C)(O)CCCO	238443286	573589854	/nfs/dbraw/zinc/58/98/54/573589854.db2.gz	QFJILLIHSWTNKN-ZETCQYMHSA-N	0	0	148.177	0.993	10	30		ACEERN
C[C@H](C=O)[C@H]1CC(=O)[C@@](C)(O)CC1=O	238443734	573589963	/nfs/dbraw/zinc/58/99/63/573589963.db2.gz	HSTHZOOQYSQQFV-XSSZXYGBSA-N	0	0	198.218	0.121	10	30		ACEERN
CC1=C(C)[C@H](C)[C@@H](O)C1=O	238443343	573589973	/nfs/dbraw/zinc/58/99/73/573589973.db2.gz	JVLVUEYWYUWEGL-CAHLUQPWSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@@](O)(C=O)CCCC#N	238442972	573589991	/nfs/dbraw/zinc/58/99/91/573589991.db2.gz	JYLIYUGTZBGVLL-ZETCQYMHSA-N	0	0	141.170	0.630	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)CC(C)(C)C1=O	83685959	573590000	/nfs/dbraw/zinc/59/00/00/573590000.db2.gz	LGKDELYPWFDWKI-ZETCQYMHSA-N	0	0	194.234	0.931	10	30		ACEERN
CC1C(=O)C(=O)[C@@H](C)C1O	238443362	573590161	/nfs/dbraw/zinc/59/01/61/573590161.db2.gz	KYWDBDSVFLBVMT-BBIVZNJYSA-N	0	0	142.154	0.398	10	30		ACEERN
C=CCN(CC1CC1)C(=O)[C@H](C)[NH3+]	308640743	573590213	/nfs/dbraw/zinc/59/02/13/573590213.db2.gz	DRMPGVLECIZFBA-QMMMGPOBSA-N	0	0	182.267	0.758	10	30		ACEERN
CC1(C)CC(=O)N(CCC=O)C1=O	83687158	573590221	/nfs/dbraw/zinc/59/02/21/573590221.db2.gz	GVSJJGIATAUZBD-UHFFFAOYSA-N	0	0	183.207	0.361	10	30		ACEERN
C=CC#C[C@@](C)(O)CCCO	238443266	573590235	/nfs/dbraw/zinc/59/02/35/573590235.db2.gz	WKFCAPVVQCTMGY-SECBINFHSA-N	0	0	154.209	0.699	10	30		ACEERN
COC(=O)CC[C@@H](C)N(C)CC#N	308404287	573591274	/nfs/dbraw/zinc/59/12/74/573591274.db2.gz	ITHODBOTFFQANY-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
C[C@]12C=CC(=O)C[C@H]1C(=O)CO2	208911346	573591055	/nfs/dbraw/zinc/59/10/55/573591055.db2.gz	KKEFHBOBTGFSPV-CBAPKCEASA-N	0	0	166.176	0.490	10	30		ACEERN
CC1=CC(=O)[C@H](O)[C@H]1C	238443379	573591067	/nfs/dbraw/zinc/59/10/67/573591067.db2.gz	XDNVKOKXLKAWPN-CAHLUQPWSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@H]1[C@@H](CC=O)C(=O)N1C	238443741	573591135	/nfs/dbraw/zinc/59/11/35/573591135.db2.gz	PAOOUJCOOGZDCH-NTSWFWBYSA-N	0	0	141.170	0.052	10	30		ACEERN
C=CC[C@@H](O)[C@H](C)C=O	238443472	573591242	/nfs/dbraw/zinc/59/12/42/573591242.db2.gz	VRMFXJMSSGHVBD-RNFRBKRXSA-N	0	0	128.171	0.758	10	30		ACEERN
Cc1ccc(C=NNC(N)=[NH2+])o1	95952351	573591538	/nfs/dbraw/zinc/59/15/38/573591538.db2.gz	IHRREXPYQTZNED-WMZJFQQLSA-N	0	0	166.184	0.405	10	30		ACEERN
C=CN1C=CC(=O)[C@H](O)[C@H]1C	238443422	573591548	/nfs/dbraw/zinc/59/15/48/573591548.db2.gz	VNQGXTWOAAWUGW-HTRCEHHLSA-N	0	0	153.181	0.278	10	30		ACEERN
C=C1C[C@H](CC)N(CO)C1=O	224957857	573591555	/nfs/dbraw/zinc/59/15/55/573591555.db2.gz	KJWHABCFNJDJAI-ZETCQYMHSA-N	0	0	155.197	0.503	10	30		ACEERN
C[C@H](C=O)[C@H](O)C1SCCS1	238443445	573591565	/nfs/dbraw/zinc/59/15/65/573591565.db2.gz	MYOQEXCTQFFFNA-RITPCOANSA-N	0	0	192.305	0.988	10	30		ACEERN
N#C[C@H]1C[C@H](c2cnsn2)CCN1	259519029	573591593	/nfs/dbraw/zinc/59/15/93/573591593.db2.gz	ARXXZXLNUVWIOM-RNFRBKRXSA-N	0	0	194.263	0.897	10	30		ACEERN
COc1c[nH]cc1[C@H](N)CC#N	238443177	573591643	/nfs/dbraw/zinc/59/16/43/573591643.db2.gz	LLCWFLLGDPNBMY-SSDOTTSWSA-N	0	0	165.196	0.937	10	30		ACEERN
CN(C)C#CC(=O)C1CCOCC1	259137029	573591722	/nfs/dbraw/zinc/59/17/22/573591722.db2.gz	JOTGZSDUDKYLHP-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C[C@H](C=O)[C@H](O)c1ccccn1	238443658	573591787	/nfs/dbraw/zinc/59/17/87/573591787.db2.gz	ZOQOPXICSFHFQL-APPZFPTMSA-N	0	0	165.192	0.950	10	30		ACEERN
C[C@H](C#N)N1C(=O)CC(C)(C)C1=O	83685947	573591823	/nfs/dbraw/zinc/59/18/23/573591823.db2.gz	OVGICQTZIIAMAQ-ZCFIWIBFSA-N	0	0	180.207	0.684	10	30		ACEERN
C=CC[C@@]1(C(N)=O)C[C@@H](C)OC1=O	238443267	573591840	/nfs/dbraw/zinc/59/18/40/573591840.db2.gz	HLELVNFEQYZSLZ-MUWHJKNJSA-N	0	0	183.207	0.370	10	30		ACEERN
N#Cc1coccc1=O	259521875	573591984	/nfs/dbraw/zinc/59/19/84/573591984.db2.gz	DGAXWZJRFCQOKK-UHFFFAOYSA-N	0	0	121.095	0.511	10	30		ACEERN
C[C@H](C=O)[C@H]1CC=CC1=O	238443827	573591881	/nfs/dbraw/zinc/59/18/81/573591881.db2.gz	SAJOMRUAWMVBRJ-RNFRBKRXSA-N	0	0	138.166	0.967	10	30		ACEERN
CCc1nccnc1C#N	75524531	573593756	/nfs/dbraw/zinc/59/37/56/573593756.db2.gz	HRPCJNMNDJLTGE-UHFFFAOYSA-N	0	0	133.154	0.911	10	30		ACEERN
C[C@@H]1C[C@H](O)[C@@H](CCO)[C@@H]1C=O	238455877	573593781	/nfs/dbraw/zinc/59/37/81/573593781.db2.gz	WZQZRXJBJCBEPX-XAVMHZPKSA-N	0	0	172.224	0.201	10	30		ACEERN
C[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H](C)O1	238455756	573593830	/nfs/dbraw/zinc/59/38/30/573593830.db2.gz	NGYHHDDSQPKABQ-NGJRWZKOSA-N	0	0	158.197	0.360	10	30		ACEERN
N#CC(=O)c1cc[nH]c1	259136158	573593709	/nfs/dbraw/zinc/59/37/09/573593709.db2.gz	JUUNSXPOYGWJDO-UHFFFAOYSA-N	0	0	120.111	0.721	10	30		ACEERN
C#C[C@H](C=C)[C@H](C)O	238457322	573597796	/nfs/dbraw/zinc/59/77/96/573597796.db2.gz	HNUPDPRVUBFIOY-NKWVEPMBSA-N	0	0	110.156	0.803	10	30		ACEERN
C=C(CC)CN[C@H](C)c1nnnn1C	308632237	573594869	/nfs/dbraw/zinc/59/48/69/573594869.db2.gz	ZKWYAWPHCQTCQR-MRVPVSSYSA-N	0	0	195.270	0.827	10	30		ACEERN
C[C@]1(C(C#N)C#N)CCC(=O)N1	238455681	573594907	/nfs/dbraw/zinc/59/49/07/573594907.db2.gz	QGHUDUFIYVRTMV-MRVPVSSYSA-N	0	0	163.180	0.318	10	30		ACEERN
C=C[C@@H]1[C@@H](C=O)OC(=O)[C@@H]1C	238456418	573594920	/nfs/dbraw/zinc/59/49/20/573594920.db2.gz	RPWUAPFRCWYCAH-DSYKOEDSSA-N	0	0	154.165	0.549	10	30		ACEERN
Cc1[nH]nc2c1[C@@H](C)[C@H](C#N)C(=O)N2	238455960	573594977	/nfs/dbraw/zinc/59/49/77/573594977.db2.gz	XFFZVRTXUHGTIC-NJGYIYPDSA-N	0	0	190.206	0.914	10	30		ACEERN
CC[C@@](C)(C=O)C(=O)OC	75529399	573599944	/nfs/dbraw/zinc/59/99/44/573599944.db2.gz	SVUYGIFQXDFWEP-ZETCQYMHSA-N	0	0	144.170	0.775	10	30		ACEERN
CN(CC#N)[C@@H]1CCc2nocc2C1	259526441	573595327	/nfs/dbraw/zinc/59/53/27/573595327.db2.gz	BJHNIKJABRDZOP-SECBINFHSA-N	0	0	191.234	0.987	10	30		ACEERN
C[C@H]1CN(CCC=O)[C@@H](C)CC1=O	238455825	573595334	/nfs/dbraw/zinc/59/53/34/573595334.db2.gz	ZXEWWKJJWQBOLY-IUCAKERBSA-N	0	0	183.251	0.875	10	30		ACEERN
CC[C@@H](C#N)NCC1CN(C(C)=O)C1	308631895	573595407	/nfs/dbraw/zinc/59/54/07/573595407.db2.gz	ZGHMFNGOSSRSTH-JTQLQIEISA-N	0	0	195.266	0.356	10	30		ACEERN
CN1CC(=O)[C@H](CCC#N)C1	259616141	573595415	/nfs/dbraw/zinc/59/54/15/573595415.db2.gz	FKHZSAMALVYTGB-SSDOTTSWSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@H](c2ncco2)N1	259526507	573595448	/nfs/dbraw/zinc/59/54/48/573595448.db2.gz	BJTSPMQVADYJTF-HTRCEHHLSA-N	0	0	191.190	0.560	10	30		ACEERN
C[C@@H]1C(NN(C)C)=CC(=O)[C@@H]1C	238455677	573595500	/nfs/dbraw/zinc/59/55/00/573595500.db2.gz	XBXUFBWIMODPPJ-NKWVEPMBSA-N	0	0	168.240	0.791	10	30		ACEERN
C=C(C)[C@H]1NC(=O)[C@H](C)C[C@@H]1O	238455545	573595591	/nfs/dbraw/zinc/59/55/91/573595591.db2.gz	ZAFHJVLSCXSNQL-GJMOJQLCSA-N	0	0	169.224	0.448	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@H](c2ncco2)N1	259526509	573595609	/nfs/dbraw/zinc/59/56/09/573595609.db2.gz	BJTSPMQVADYJTF-POYBYMJQSA-N	0	0	191.190	0.560	10	30		ACEERN
CC[C@H](C#N)[C@H](C)O	75518532	573595620	/nfs/dbraw/zinc/59/56/20/573595620.db2.gz	MKLDCYVWGCYGDL-NTSWFWBYSA-N	0	0	113.160	0.917	10	30		ACEERN
C=C(CC)CN[C@@H](C)c1nnnn1C	308632245	573595628	/nfs/dbraw/zinc/59/56/28/573595628.db2.gz	ZKWYAWPHCQTCQR-QMMMGPOBSA-N	0	0	195.270	0.827	10	30		ACEERN
C[C@]1(C#N)COC=N1	75517887	573595630	/nfs/dbraw/zinc/59/56/30/573595630.db2.gz	OHANMILYEBGAGX-YFKPBYRVSA-N	0	0	110.116	0.327	10	30		ACEERN
C=C(CN1CC(OC)C1)C(=O)OCC	308632673	573595650	/nfs/dbraw/zinc/59/56/50/573595650.db2.gz	ZPWDTVPBQCFZGG-UHFFFAOYSA-N	0	0	199.250	0.436	10	30		ACEERN
CN1CC(=O)[C@@H](CCC#N)C1	259616151	573595733	/nfs/dbraw/zinc/59/57/33/573595733.db2.gz	FKHZSAMALVYTGB-ZETCQYMHSA-N	0	0	152.197	0.421	10	30		ACEERN
N#Cc1nonc1N1CCC(=O)CC1	259522564	573595739	/nfs/dbraw/zinc/59/57/39/573595739.db2.gz	BCHNUJBMOSWTKK-UHFFFAOYSA-N	0	0	192.178	0.111	10	30		ACEERN
N#Cc1cnc2n1CCC(=O)C2	259616088	573595793	/nfs/dbraw/zinc/59/57/93/573595793.db2.gz	FIYQFTGTNOTFBX-UHFFFAOYSA-N	0	0	161.164	0.270	10	30		ACEERN
CC1=C(CO)C(=O)C=CC1=O	238456105	573595918	/nfs/dbraw/zinc/59/59/18/573595918.db2.gz	KPKAXIYKUPUYFF-UHFFFAOYSA-N	0	0	152.149	0.003	10	30		ACEERN
COC(=O)CCC(C)(C)NCC#N	308405409	573595923	/nfs/dbraw/zinc/59/59/23/573595923.db2.gz	JJXGXLIZMDWMSY-UHFFFAOYSA-N	0	0	184.239	0.831	10	30		ACEERN
O=C[C@H]1CCC(=O)C1	75518284	573595962	/nfs/dbraw/zinc/59/59/62/573595962.db2.gz	UMXABFSMEDUYTK-YFKPBYRVSA-N	0	0	112.128	0.555	10	30		ACEERN
O=CCc1ccc(-n2cnnn2)cc1	223164298	573596011	/nfs/dbraw/zinc/59/60/11/573596011.db2.gz	WZIGDLCZRRHTOI-UHFFFAOYSA-N	0	0	188.190	0.404	10	30		ACEERN
C=NN(C)C[C@@H](C)C(C)=O	238455256	573596018	/nfs/dbraw/zinc/59/60/18/573596018.db2.gz	LBDOTUKTWWLSHN-ZCFIWIBFSA-N	0	0	142.202	0.759	10	30		ACEERN
CC(C)n1cc([C@@H](O)CC=O)nn1	388696840	573596198	/nfs/dbraw/zinc/59/61/98/573596198.db2.gz	MJICEVCQIOJEOM-QMMMGPOBSA-N	0	0	183.211	0.481	10	30		ACEERN
C[C@@H]1C[C@H](O)[C@@H](C=O)[C@@H]1C	238455772	573596298	/nfs/dbraw/zinc/59/62/98/573596298.db2.gz	GSEULOOKJOXCJC-NGJRWZKOSA-N	0	0	142.198	0.838	10	30		ACEERN
C=C[C@H](C)OC(=O)NC(N)=O	238456126	573596305	/nfs/dbraw/zinc/59/63/05/573596305.db2.gz	NNLVWRQWDDAZEG-BYPYZUCNSA-N	0	0	158.157	0.366	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@@H](C)[C@@H](C)C(=O)[O-]	717504750	573596385	/nfs/dbraw/zinc/59/63/85/573596385.db2.gz	IXIVZCJVPHNFEX-GJMOJQLCSA-N	0	0	187.239	0.232	10	30		ACEERN
C[C@H](C=O)CCOC=O	75523613	573596437	/nfs/dbraw/zinc/59/64/37/573596437.db2.gz	AXXFPLFZORGWKG-LURJTMIESA-N	0	0	130.143	0.385	10	30		ACEERN
O=C[C@H]1CCCC(=O)C1	75521967	573596506	/nfs/dbraw/zinc/59/65/06/573596506.db2.gz	PDISQROIQFPAEA-LURJTMIESA-N	0	0	126.155	0.945	10	30		ACEERN
CC/C(C=O)=N/N(C)C	75523171	573596525	/nfs/dbraw/zinc/59/65/25/573596525.db2.gz	AOZCZEUGWVCCMV-SREVYHEPSA-N	0	0	128.175	0.513	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@H](C)[C@H](C)C(=O)[O-]	717504751	573596574	/nfs/dbraw/zinc/59/65/74/573596574.db2.gz	IXIVZCJVPHNFEX-XLPZGREQSA-N	0	0	187.239	0.232	10	30		ACEERN
CN1CCc2nc(=S)[nH]c(C#N)c21	259522423	573596577	/nfs/dbraw/zinc/59/65/77/573596577.db2.gz	AZCVVGRQAFATRV-UHFFFAOYSA-N	0	0	192.247	0.629	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@@H](c2ncco2)N1	259526515	573596619	/nfs/dbraw/zinc/59/66/19/573596619.db2.gz	BJTSPMQVADYJTF-XPUUQOCRSA-N	0	0	191.190	0.560	10	30		ACEERN
Cn1ccc2c1cnn2CC#N	259520747	573596663	/nfs/dbraw/zinc/59/66/63/573596663.db2.gz	DESDSUTWELQRSN-UHFFFAOYSA-N	0	0	160.180	0.898	10	30		ACEERN
COc1nc2c(s1)CNC[C@H]2C#N	259526470	573596728	/nfs/dbraw/zinc/59/67/28/573596728.db2.gz	BJHZSTZDKRZXRA-RXMQYKEDSA-N	0	0	195.247	0.862	10	30		ACEERN
O=CC12CCN(CC1)CC2(F)F	257836245	573596786	/nfs/dbraw/zinc/59/67/86/573596786.db2.gz	LAJDXRMWGQWERR-UHFFFAOYSA-N	0	0	175.178	0.916	10	30		ACEERN
CC[C@@H]1Nc2c(C#N)n[nH]c2NC1=O	259522503	573596809	/nfs/dbraw/zinc/59/68/09/573596809.db2.gz	BAMTUTLBMCTPQD-BYPYZUCNSA-N	0	0	191.194	0.424	10	30		ACEERN
C=C(C)C(=O)N1CC[NH2+][C@@H](C)C1	238456800	573597819	/nfs/dbraw/zinc/59/78/19/573597819.db2.gz	IXYAPRBSNXHKHA-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
N#CC[C@H]1SC[C@H]1O	259523022	573597610	/nfs/dbraw/zinc/59/76/10/573597610.db2.gz	DLTXTQAJKFPWJX-RFZPGFLSSA-N	0	0	129.184	0.376	10	30		ACEERN
C#CCONCC(=O)NC(C)(C)C	308502630	573597649	/nfs/dbraw/zinc/59/76/49/573597649.db2.gz	XRFNRFZIEMXRSN-UHFFFAOYSA-N	0	0	184.239	0.056	10	30		ACEERN
C[C@@H](O)[C@H]([NH3+])c1ccc(N)c(C#N)c1	238456816	573597741	/nfs/dbraw/zinc/59/77/41/573597741.db2.gz	VWYQSKVFQMVJQC-LDWIPMOCSA-N	0	0	191.234	0.521	10	30		ACEERN
CC[C@H]1Nc2c(C#N)n[nH]c2NC1=O	259522506	573599022	/nfs/dbraw/zinc/59/90/22/573599022.db2.gz	BAMTUTLBMCTPQD-SCSAIBSYSA-N	0	0	191.194	0.424	10	30		ACEERN
CC[C@H]1NC(=O)C[C@@H]1C#N	259616188	573599052	/nfs/dbraw/zinc/59/90/52/573599052.db2.gz	FKYOHQTVARYOEW-PHDIDXHHSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H]1CC(=O)N[C@@]1(C)C#N	75526079	573599072	/nfs/dbraw/zinc/59/90/72/573599072.db2.gz	DKNONCRWOFTKCX-FSPLSTOPSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H](O)C[C@H](O)CCC#N	75529049	573598852	/nfs/dbraw/zinc/59/88/52/573598852.db2.gz	VBQRBJVBHRFWPH-NKWVEPMBSA-N	0	0	143.186	0.422	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@@H](c2ncco2)N1	259526511	573598915	/nfs/dbraw/zinc/59/89/15/573598915.db2.gz	BJTSPMQVADYJTF-SVRRBLITSA-N	0	0	191.190	0.560	10	30		ACEERN
C[C@]1(C[C@@H]2O[C@@H]2C=O)CO1	238456517	573598968	/nfs/dbraw/zinc/59/89/68/573598968.db2.gz	YILVIXBTIDUAPY-XVMARJQXSA-N	0	0	142.154	0.132	10	30		ACEERN
CCCn1ccn(CC[C@@H]2CO2)c1=O	308645383	573600467	/nfs/dbraw/zinc/60/04/67/573600467.db2.gz	GYYWVERMJCKULB-SECBINFHSA-N	0	0	196.250	0.849	10	30		ACEERN
C[C@@H]1C[C@H]([C@@H](O)C=O)OC(C)(C)O1	238457247	573600428	/nfs/dbraw/zinc/60/04/28/573600428.db2.gz	SNHQEQSGMGHCBY-GJMOJQLCSA-N	0	0	188.223	0.476	10	30		ACEERN
N#Cc1ccn2ncc(C(N)=O)c2c1	306161217	573600441	/nfs/dbraw/zinc/60/04/41/573600441.db2.gz	GNRPKBFMAKVAPB-UHFFFAOYSA-N	0	0	186.174	0.305	10	30		ACEERN
C[C@@H]1CC(=O)O[C@H]1CC=O	75528465	573599836	/nfs/dbraw/zinc/59/98/36/573599836.db2.gz	FQBQQMZSXNJSIU-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
Cc1ncc([C@H](O)[C@H](N)CC#N)s1	259520786	573599878	/nfs/dbraw/zinc/59/98/78/573599878.db2.gz	AWPGIVLPHRTRCY-HTRCEHHLSA-N	0	0	197.263	0.726	10	30		ACEERN
N#Cc1cnn(CC(=O)C2CC2)c1	306162137	573599929	/nfs/dbraw/zinc/59/99/29/573599929.db2.gz	RYLOEDBTADPSEY-UHFFFAOYSA-N	0	0	175.191	0.734	10	30		ACEERN
COCCC#CC=O	258070988	573599977	/nfs/dbraw/zinc/59/99/77/573599977.db2.gz	FIPYSXVTCAPYSY-UHFFFAOYSA-N	0	0	112.128	0.225	10	30		ACEERN
C[C@@]1(C#N)CCCC(=O)N1	75526060	573600050	/nfs/dbraw/zinc/60/00/50/573600050.db2.gz	GEUWAGGEHMAAFQ-ZETCQYMHSA-N	0	0	138.170	0.569	10	30		ACEERN
O=C[C@@H](F)[C@H]1CCCO1	257835635	573600056	/nfs/dbraw/zinc/60/00/56/573600056.db2.gz	LYITVYAXWWTJCG-PHDIDXHHSA-N	0	0	132.134	0.702	10	30		ACEERN
Cc1ncc([C@@H](O)[C@H](N)CC#N)s1	259520788	573600075	/nfs/dbraw/zinc/60/00/75/573600075.db2.gz	AWPGIVLPHRTRCY-SVRRBLITSA-N	0	0	197.263	0.726	10	30		ACEERN
CC[C@](C)(C=O)C(=O)OC	75529400	573600115	/nfs/dbraw/zinc/60/01/15/573600115.db2.gz	SVUYGIFQXDFWEP-SSDOTTSWSA-N	0	0	144.170	0.775	10	30		ACEERN
Cc1ncc(CNCC#CCO)s1	717504848	573600135	/nfs/dbraw/zinc/60/01/35/573600135.db2.gz	ABANDIIXSFKJNB-UHFFFAOYSA-N	0	0	196.275	0.537	10	30		ACEERN
Cc1ncc([C@H](O)[C@@H](N)CC#N)s1	259520787	573600157	/nfs/dbraw/zinc/60/01/57/573600157.db2.gz	AWPGIVLPHRTRCY-POYBYMJQSA-N	0	0	197.263	0.726	10	30		ACEERN
CCCn1ccn(CC[C@H]2CO2)c1=O	308645384	573600240	/nfs/dbraw/zinc/60/02/40/573600240.db2.gz	GYYWVERMJCKULB-VIFPVBQESA-N	0	0	196.250	0.849	10	30		ACEERN
CC1=CC(=O)[C@@H]2O[C@@H](C)C[C@@]12O	238457604	573600316	/nfs/dbraw/zinc/60/03/16/573600316.db2.gz	JIJPCIRVSPPWRA-CNUIFLNQSA-N	0	0	168.192	0.424	10	30		ACEERN
C=CC[C@@H]1C(=O)NC(=O)[C@@H]1C	238457441	573600341	/nfs/dbraw/zinc/60/03/41/573600341.db2.gz	ACDGMLHADNSLCU-RITPCOANSA-N	0	0	153.181	0.471	10	30		ACEERN
C[C@H]1CC(=O)O[C@H]1CC=O	75528468	573600834	/nfs/dbraw/zinc/60/08/34/573600834.db2.gz	FQBQQMZSXNJSIU-WDSKDSINSA-N	0	0	142.154	0.527	10	30		ACEERN
N#CC1(C(=O)NCc2ccc[nH]2)CC1	258816865	573600926	/nfs/dbraw/zinc/60/09/26/573600926.db2.gz	BEWWGVWNZBGDQK-UHFFFAOYSA-N	0	0	189.218	0.935	10	30		ACEERN
CC[C@@H](C#N)NC=O	78730728	573600940	/nfs/dbraw/zinc/60/09/40/573600940.db2.gz	DJSYVVCUDIVSDI-YFKPBYRVSA-N	0	0	112.132	0.035	10	30		ACEERN
N#Cc1cc[nH]c1[C@H]([NH3+])CC(=O)[O-]	306162638	573600980	/nfs/dbraw/zinc/60/09/80/573600980.db2.gz	HCPNCQPYHFYSOP-ZCFIWIBFSA-N	0	0	179.179	0.361	10	30		ACEERN
O=C[C@H](F)[C@@H]1CCCO1	257835637	573601028	/nfs/dbraw/zinc/60/10/28/573601028.db2.gz	LYITVYAXWWTJCG-WDSKDSINSA-N	0	0	132.134	0.702	10	30		ACEERN
N#Cc1nccc(-n2cccn2)n1	260375671	573601034	/nfs/dbraw/zinc/60/10/34/573601034.db2.gz	FMXFKGAGVFVPHE-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C=C[C@H]([C@H](C)O)N1CCOCC1	238457380	573601504	/nfs/dbraw/zinc/60/15/04/573601504.db2.gz	ZLOPZHKIMQILBA-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
N#C[C@H]1CCCN2CCCC(=O)[C@@H]12	224388367	573601075	/nfs/dbraw/zinc/60/10/75/573601075.db2.gz	OQHJUVFLRLOJMG-PSASIEDQSA-N	0	0	178.235	0.953	10	30		ACEERN
N#Cc1cccn1-c1ccnc(N)n1	236387140	573601089	/nfs/dbraw/zinc/60/10/89/573601089.db2.gz	ASXLLYFJCRVANZ-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C#CCN(CC=C)C(=O)C1(C#N)CC1	308646577	573601139	/nfs/dbraw/zinc/60/11/39/573601139.db2.gz	HRUXAYRGGARHPY-UHFFFAOYSA-N	0	0	188.230	0.938	10	30		ACEERN
CC1(C)CNC(=O)[C@]1(C)C#N	75539578	573601686	/nfs/dbraw/zinc/60/16/86/573601686.db2.gz	MWXJCHQABQMUBY-QMMMGPOBSA-N	0	0	152.197	0.672	10	30		ACEERN
COc1cc(C#N)c2ncc(N)n2c1	238457180	573601229	/nfs/dbraw/zinc/60/12/29/573601229.db2.gz	YBHSKXVNCSHTME-UHFFFAOYSA-N	0	0	188.190	0.797	10	30		ACEERN
C#CC[C@@H](C)[C@@H](O)CCO	238445917	573601269	/nfs/dbraw/zinc/60/12/69/573601269.db2.gz	VRFZXQIQWNBXQM-SFYZADRCSA-N	0	0	142.198	0.389	10	30		ACEERN
CN(C)C1(C=O)CC1	259138160	573601271	/nfs/dbraw/zinc/60/12/71/573601271.db2.gz	GLNWGPWZWYUMDM-UHFFFAOYSA-N	0	0	113.160	0.280	10	30		ACEERN
CC[C@H]1NC(=O)C[C@H]1C#N	259616181	573601329	/nfs/dbraw/zinc/60/13/29/573601329.db2.gz	FKYOHQTVARYOEW-NTSWFWBYSA-N	0	0	138.170	0.425	10	30		ACEERN
N#CCc1nc([C@H]2CCCO2)n[nH]1	83715440	573601347	/nfs/dbraw/zinc/60/13/47/573601347.db2.gz	ISJGXMNLKFKNPK-ZCFIWIBFSA-N	0	0	178.195	0.722	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+](CC)[C@H]1CCOC1	308645609	573601377	/nfs/dbraw/zinc/60/13/77/573601377.db2.gz	HEYNPVOZLXGXTP-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@H](CCC)C(=O)[O-]	717506149	573601464	/nfs/dbraw/zinc/60/14/64/573601464.db2.gz	XWZBPZXISPKLDL-JGVFFNPUSA-N	0	0	187.239	0.376	10	30		ACEERN
Cn1ncc2c1ccn2CC#N	259525720	573601537	/nfs/dbraw/zinc/60/15/37/573601537.db2.gz	DTRQNPWSDMFUFL-UHFFFAOYSA-N	0	0	160.180	0.898	10	30		ACEERN
CC1(C)CNC(=O)[C@@]1(C)C#N	75539576	573601642	/nfs/dbraw/zinc/60/16/42/573601642.db2.gz	MWXJCHQABQMUBY-MRVPVSSYSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@H]1CC(=O)[C@H](C)CN1CCC=O	238457522	573601650	/nfs/dbraw/zinc/60/16/50/573601650.db2.gz	ZXEWWKJJWQBOLY-BDAKNGLRSA-N	0	0	183.251	0.875	10	30		ACEERN
N#Cc1ccc(CO)c(O)c1	166497674	573601666	/nfs/dbraw/zinc/60/16/66/573601666.db2.gz	DTDQSVFCCDJXPM-UHFFFAOYSA-N	0	0	149.149	0.756	10	30		ACEERN
COc1cc(C#N)c2c(c1)C(=O)NC2	238456632	573601673	/nfs/dbraw/zinc/60/16/73/573601673.db2.gz	JGAKJBAWCCBDNC-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
CCC[C@@H]([NH3+])C1(C#N)COC1	259123677	573602729	/nfs/dbraw/zinc/60/27/29/573602729.db2.gz	ANVKEAUYWDPTTO-SSDOTTSWSA-N	0	0	154.213	0.654	10	30		ACEERN
N#Cc1cc(N)n(-c2nccs2)n1	259524704	573602732	/nfs/dbraw/zinc/60/27/32/573602732.db2.gz	BDWQOYFJNHITPL-UHFFFAOYSA-N	0	0	191.219	0.783	10	30		ACEERN
COc1nc(C)nc2noc(C#N)c12	259526555	573602809	/nfs/dbraw/zinc/60/28/09/573602809.db2.gz	BKEHOFWVOKIPCT-UHFFFAOYSA-N	0	0	190.162	0.807	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@@H](CCC)C(=O)[O-]	717506151	573602878	/nfs/dbraw/zinc/60/28/78/573602878.db2.gz	XWZBPZXISPKLDL-SFYZADRCSA-N	0	0	187.239	0.376	10	30		ACEERN
C#CC[C@@H](C)[C@H](O)CCO	238445946	573602891	/nfs/dbraw/zinc/60/28/91/573602891.db2.gz	VRFZXQIQWNBXQM-HTQZYQBOSA-N	0	0	142.198	0.389	10	30		ACEERN
O=CCOc1cnoc1	258817800	573606248	/nfs/dbraw/zinc/60/62/48/573606248.db2.gz	YQODINKBNSGEJZ-UHFFFAOYSA-N	0	0	127.099	0.252	10	30		ACEERN
CC[C@@H](C=O)N1CCOCC1	75543086	573603073	/nfs/dbraw/zinc/60/30/73/573603073.db2.gz	YVWYQRLLUSZQNG-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
N#Cc1cccc(CNC=O)c1	84889051	573603281	/nfs/dbraw/zinc/60/32/81/573603281.db2.gz	GUJWXQDGDDJFRW-UHFFFAOYSA-N	0	0	160.176	0.804	10	30		ACEERN
OC[C@H](O)CCCCC[C@@H]1CO1	224387648	573603381	/nfs/dbraw/zinc/60/33/81/573603381.db2.gz	ZVDJRUMWUAHBTC-RKDXNWHRSA-N	0	0	174.240	0.689	10	30		ACEERN
C#CCN(CCO)Cc1ccno1	393541220	573603429	/nfs/dbraw/zinc/60/34/29/573603429.db2.gz	ZMDZBNGWOQIOJM-UHFFFAOYSA-N	0	0	180.207	0.102	10	30		ACEERN
C#CCC(=O)[C@@H]1CCOC1	83716213	573603441	/nfs/dbraw/zinc/60/34/41/573603441.db2.gz	WFIAZERICJETHQ-SSDOTTSWSA-N	0	0	138.166	0.615	10	30		ACEERN
C[C@@H]1CC(=O)[C@@H](CC#N)CO1	259525614	573603508	/nfs/dbraw/zinc/60/35/08/573603508.db2.gz	DSKYMGPQYADCCW-RQJHMYQMSA-N	0	0	153.181	0.894	10	30		ACEERN
N#Cc1ccc(C(N)=O)c2[nH]cnc12	306662647	573603590	/nfs/dbraw/zinc/60/35/90/573603590.db2.gz	UJRGUUKZMCYTMJ-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
O=C[C@H](O)[C@@H]1CCc2cccnc21	86735525	573603607	/nfs/dbraw/zinc/60/36/07/573603607.db2.gz	REMJJHAJBDMHPT-IUCAKERBSA-N	0	0	177.203	0.671	10	30		ACEERN
C[C@@]1(C=O)C[C@H]2CCCN2O1	75542152	573604049	/nfs/dbraw/zinc/60/40/49/573604049.db2.gz	XFZFZOOMUNWHBQ-SFYZADRCSA-N	0	0	155.197	0.744	10	30		ACEERN
N#C[C@H]1CCCN2CCCC(=O)[C@H]12	224388463	573606205	/nfs/dbraw/zinc/60/62/05/573606205.db2.gz	OQHJUVFLRLOJMG-SCZZXKLOSA-N	0	0	178.235	0.953	10	30		ACEERN
CN1N(CC=O)C(=O)C[C@@]1(C)C1CC1	257836647	573604552	/nfs/dbraw/zinc/60/45/52/573604552.db2.gz	KYCYCRRBSPPSKY-JTQLQIEISA-N	0	0	196.250	0.433	10	30		ACEERN
Cc1cn(C)nc1C[C@H](N)C#N	259616287	573604608	/nfs/dbraw/zinc/60/46/08/573604608.db2.gz	HOBDXPCFVRWGOU-ZETCQYMHSA-N	0	0	164.212	0.122	10	30		ACEERN
C[C@H]1OCC[C@@H]1C(=O)CC#N	86757949	573606278	/nfs/dbraw/zinc/60/62/78/573606278.db2.gz	XBDKSXXGEZCAMM-RQJHMYQMSA-N	0	0	153.181	0.894	10	30		ACEERN
C=C(C)C[C@@H](CO)[C@@H](C)O	238447122	573604822	/nfs/dbraw/zinc/60/48/22/573604822.db2.gz	DZVQUYAADBYLBY-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
Cc1nc(C#N)c2c(n1)COCC2	259616267	573604836	/nfs/dbraw/zinc/60/48/36/573604836.db2.gz	HNQHAOOSDRFMMY-UHFFFAOYSA-N	0	0	175.191	0.729	10	30		ACEERN
Cc1cn(C)nc1C[C@@H](N)C#N	259616282	573604876	/nfs/dbraw/zinc/60/48/76/573604876.db2.gz	HOBDXPCFVRWGOU-SSDOTTSWSA-N	0	0	164.212	0.122	10	30		ACEERN
C[C@@H]1C[C@H](C#N)N(C)C(=S)N1	238446262	573604896	/nfs/dbraw/zinc/60/48/96/573604896.db2.gz	WBXRHRHWHULGGQ-PHDIDXHHSA-N	0	0	169.253	0.477	10	30		ACEERN
CCC[C@H]([NH3+])C1(C#N)COC1	259123681	573604937	/nfs/dbraw/zinc/60/49/37/573604937.db2.gz	ANVKEAUYWDPTTO-ZETCQYMHSA-N	0	0	154.213	0.654	10	30		ACEERN
C=C[C@@H]([C@@H](C)O)[NH+](C)C	238446341	573605047	/nfs/dbraw/zinc/60/50/47/573605047.db2.gz	DXCJYCGHQSEMBN-RQJHMYQMSA-N	0	0	129.203	0.483	10	30		ACEERN
Cn1ccnc1CCCC=O	86753702	573605055	/nfs/dbraw/zinc/60/50/55/573605055.db2.gz	LZIMLPGCWMRGFC-UHFFFAOYSA-N	0	0	152.197	0.942	10	30		ACEERN
C[C@H]1OCC[C@H]1C(=O)CC#N	86757945	573605078	/nfs/dbraw/zinc/60/50/78/573605078.db2.gz	XBDKSXXGEZCAMM-RNFRBKRXSA-N	0	0	153.181	0.894	10	30		ACEERN
C#CCCC(=O)N1CCCCO1	236396227	573605134	/nfs/dbraw/zinc/60/51/34/573605134.db2.gz	IATLCSYAKBPJEB-UHFFFAOYSA-N	0	0	167.208	0.954	10	30		ACEERN
C=CCO[C@H](C)CC#CCO	238446098	573605148	/nfs/dbraw/zinc/60/51/48/573605148.db2.gz	HKGJAJGWNRDMQE-SECBINFHSA-N	0	0	154.209	0.963	10	30		ACEERN
C[C@H]1CC(=O)[C@H](CC#N)CO1	259525609	573605164	/nfs/dbraw/zinc/60/51/64/573605164.db2.gz	DSKYMGPQYADCCW-NKWVEPMBSA-N	0	0	153.181	0.894	10	30		ACEERN
CN(CC#N)[C@@H]1CCCC1=O	75539615	573605224	/nfs/dbraw/zinc/60/52/24/573605224.db2.gz	IWJUVYHHVPIBSI-SSDOTTSWSA-N	0	0	152.197	0.563	10	30		ACEERN
N#Cc1noc2c(=O)[nH]cnc12	259527593	573605361	/nfs/dbraw/zinc/60/53/61/573605361.db2.gz	YCOOFYXZQFWGJF-UHFFFAOYSA-N	0	0	162.108	0.195	10	30		ACEERN
C[C@H](O)C[C@@H](C)CC=O	238446292	573605444	/nfs/dbraw/zinc/60/54/44/573605444.db2.gz	AIWAMPTWDFNJFL-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
Cc1cnoc1C#N	259525628	573605513	/nfs/dbraw/zinc/60/55/13/573605513.db2.gz	XWCJMGVRCAXUSA-UHFFFAOYSA-N	0	0	108.100	0.855	10	30		ACEERN
C=C1C(=O)C=C(C)C1=O	238448065	573607748	/nfs/dbraw/zinc/60/77/48/573607748.db2.gz	OHJPHTVFEWREED-UHFFFAOYSA-N	0	0	122.123	0.641	10	30		ACEERN
Cn1cc([C@@]2(C)CC[C@H](C=O)O2)nn1	715992715	573605572	/nfs/dbraw/zinc/60/55/72/573605572.db2.gz	FOHDYRVGZCXXPH-VXNVDRBHSA-N	0	0	195.222	0.408	10	30		ACEERN
C[C@]1(O)C(=O)CCC[C@@H]1C#N	75540031	573605579	/nfs/dbraw/zinc/60/55/79/573605579.db2.gz	LOZWMNBOICDETR-HTRCEHHLSA-N	0	0	153.181	0.630	10	30		ACEERN
CN1N(CC=O)C(=O)C[C@]1(C)C1CC1	257836648	573605622	/nfs/dbraw/zinc/60/56/22/573605622.db2.gz	KYCYCRRBSPPSKY-SNVBAGLBSA-N	0	0	196.250	0.433	10	30		ACEERN
N#Cc1nn(CO)c2ccccc12	306662801	573605693	/nfs/dbraw/zinc/60/56/93/573605693.db2.gz	UQDREBLIFYDUTG-UHFFFAOYSA-N	0	0	173.175	0.858	10	30		ACEERN
C=C1C[C@H](C(=O)[O-])[C@H]([NH3+])[C@@H]1C	238447147	573605802	/nfs/dbraw/zinc/60/58/02/573605802.db2.gz	NVQVUWDXCUUHGQ-DSYKOEDSSA-N	0	0	155.197	0.611	10	30		ACEERN
N#CCc1nc([C@@H]2CCCO2)n[nH]1	83715442	573605830	/nfs/dbraw/zinc/60/58/30/573605830.db2.gz	ISJGXMNLKFKNPK-LURJTMIESA-N	0	0	178.195	0.722	10	30		ACEERN
C[C@H](CC#CC[NH+]1CCC1)OC(N)=O	238446059	573605876	/nfs/dbraw/zinc/60/58/76/573605876.db2.gz	DCPZQNKWYFQPQR-SECBINFHSA-N	0	0	196.250	0.569	10	30		ACEERN
C=CC[C@H](CO)C[C@H](C)O	238446825	573606412	/nfs/dbraw/zinc/60/64/12/573606412.db2.gz	DGAFOWMNEFJDDB-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
N#Cc1cnnc(N2CC=CC2)c1	306664745	573606432	/nfs/dbraw/zinc/60/64/32/573606432.db2.gz	XGYWOSBASAGATB-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
C[C@H]1C(=O)O[C@@](C)(CCC=O)[C@@H]1O	238446780	573606438	/nfs/dbraw/zinc/60/64/38/573606438.db2.gz	WWKSVWXNOCYSHR-BHNWBGBOSA-N	0	0	186.207	0.278	10	30		ACEERN
CC1=CC(=O)[C@H](O)[C@@H]1C	238448234	573608652	/nfs/dbraw/zinc/60/86/52/573608652.db2.gz	XDNVKOKXLKAWPN-IYSWYEEDSA-N	0	0	126.155	0.512	10	30		ACEERN
O=CC[C@@H]1NC(=O)C[C@H]1C(F)(F)F	142752596	573607554	/nfs/dbraw/zinc/60/75/54/573607554.db2.gz	BTJFBLXOOUIADB-UHNVWZDZSA-N	0	0	195.140	0.642	10	30		ACEERN
N#CCc1nc([C@H]2CCCOC2)n[nH]1	83722849	573607559	/nfs/dbraw/zinc/60/75/59/573607559.db2.gz	BYVMGPICNXGREY-ZETCQYMHSA-N	0	0	192.222	0.765	10	30		ACEERN
C=C[C@H](O)C(=C)C(=O)OCC	238286516	573607597	/nfs/dbraw/zinc/60/75/97/573607597.db2.gz	JWWYYQAKWSLCMD-ZETCQYMHSA-N	0	0	156.181	0.653	10	30		ACEERN
C[C@@H]1OCC[C@@H]1C(=O)CC#N	86757951	573607627	/nfs/dbraw/zinc/60/76/27/573607627.db2.gz	XBDKSXXGEZCAMM-BQBZGAKWSA-N	0	0	153.181	0.894	10	30		ACEERN
C#C[C@](C)(O)C[C@H](C)O	238448677	573607634	/nfs/dbraw/zinc/60/76/34/573607634.db2.gz	ZLQDXXAPLOIEMU-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
C[C@@H](C=O)C[C@@H]1OCC=CC1=O	238448241	573607657	/nfs/dbraw/zinc/60/76/57/573607657.db2.gz	WSFPDUBAWNVCJY-APPZFPTMSA-N	0	0	168.192	0.736	10	30		ACEERN
C=C[C@H]1NC(=O)OC[C@@H]1C	211943794	573607767	/nfs/dbraw/zinc/60/77/67/573607767.db2.gz	CAQOYIVZNQOEDW-NTSWFWBYSA-N	0	0	141.170	0.917	10	30		ACEERN
C[C@@](O)(C#COc1ccccc1)CO	238447358	573607780	/nfs/dbraw/zinc/60/77/80/573607780.db2.gz	SGLRBFIQIINDAO-LLVKDONJSA-N	0	0	192.214	0.770	10	30		ACEERN
CC(=O)/C=C/C(=C\[C@@H](C)O)CO	238477076	573607781	/nfs/dbraw/zinc/60/77/81/573607781.db2.gz	KZEYOZKGIDUZLU-GPDPGZFZSA-N	0	0	170.208	0.431	10	30		ACEERN
N#Cc1cc2c(nc1C=O)COC2	82399540	573607797	/nfs/dbraw/zinc/60/77/97/573607797.db2.gz	ZVNOCFQTQKCETR-UHFFFAOYSA-N	0	0	174.159	0.796	10	30		ACEERN
O=CCCCC1(O)CC1	258069978	573608682	/nfs/dbraw/zinc/60/86/82/573608682.db2.gz	SNJDQTHEOLFLHR-UHFFFAOYSA-N	0	0	128.171	0.881	10	30		ACEERN
C[C@@H]1[C@H](C#N)[C@@H](O)CCN1C	259528274	573607943	/nfs/dbraw/zinc/60/79/43/573607943.db2.gz	DZHBAMBBJAVPCR-CSMHCCOUSA-N	0	0	154.213	0.211	10	30		ACEERN
C[C@@H]1[C@@H](C#N)[C@@H](O)CCN1C	259528278	573608018	/nfs/dbraw/zinc/60/80/18/573608018.db2.gz	DZHBAMBBJAVPCR-PRJMDXOYSA-N	0	0	154.213	0.211	10	30		ACEERN
Cc1n[nH]c2[nH]c(=O)c(C#N)cc12	82399514	573608100	/nfs/dbraw/zinc/60/81/00/573608100.db2.gz	LRGWTRIORYVWAT-UHFFFAOYSA-N	0	0	174.163	0.844	10	30		ACEERN
CC1=C[C@H](O)[C@H](C)C1=O	238448686	573608133	/nfs/dbraw/zinc/60/81/33/573608133.db2.gz	CFUGYDSQHCOKNG-WDSKDSINSA-N	0	0	126.155	0.512	10	30		ACEERN
CCS(=O)(=O)[C@H](C#N)C(C)C	259128272	573608140	/nfs/dbraw/zinc/60/81/40/573608140.db2.gz	CPNGITCUFGDIKO-SSDOTTSWSA-N	0	0	175.253	0.969	10	30		ACEERN
C=C[C@H](O)C[C@@H](O)CC	142716877	573608270	/nfs/dbraw/zinc/60/82/70/573608270.db2.gz	ORXQCSFBMXUINI-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
CC1C(=O)C(=O)[C@H](C)C1O	238448218	573608318	/nfs/dbraw/zinc/60/83/18/573608318.db2.gz	KYWDBDSVFLBVMT-AWFVSMACSA-N	0	0	142.154	0.398	10	30		ACEERN
CCCC[C@]1(C#N)N=CNC1=N	75546244	573609308	/nfs/dbraw/zinc/60/93/08/573609308.db2.gz	YZEAUSWOGBIIMV-MRVPVSSYSA-N	0	0	164.212	0.838	10	30		ACEERN
CNC(=O)/C(=N\OC)c1ccccn1	142722671	573608514	/nfs/dbraw/zinc/60/85/14/573608514.db2.gz	FINBVGUIEYPUKC-WQLSENKSSA-N	0	0	193.206	0.178	10	30		ACEERN
COCCN1CC[C@H](C#N)[C@H]1C	259125151	573608742	/nfs/dbraw/zinc/60/87/42/573608742.db2.gz	CNKNZRQMTDFUMN-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
CC1=C(CC[NH3+])C(=O)C=C([O-])C1=O	238448595	573608745	/nfs/dbraw/zinc/60/87/45/573608745.db2.gz	LUWISORASIMSCC-UHFFFAOYSA-N	0	0	181.191	0.245	10	30		ACEERN
CC[C@@H](/[NH+]=C/N(C)C)C(=O)[O-]	142751421	573608756	/nfs/dbraw/zinc/60/87/56/573608756.db2.gz	BMEURMJOEKBLPS-URNIURQGSA-N	0	0	158.201	0.440	10	30		ACEERN
C=C[C@@H](O)C[C@H](O)CC	142717074	573608895	/nfs/dbraw/zinc/60/88/95/573608895.db2.gz	ORXQCSFBMXUINI-RNFRBKRXSA-N	0	0	130.187	0.694	10	30		ACEERN
C[C@@H]1OCC[C@H]1C(=O)CC#N	86757947	573609006	/nfs/dbraw/zinc/60/90/06/573609006.db2.gz	XBDKSXXGEZCAMM-NKWVEPMBSA-N	0	0	153.181	0.894	10	30		ACEERN
O=CCCN1CCCC(=O)N1C1CC1	257837384	573609104	/nfs/dbraw/zinc/60/91/04/573609104.db2.gz	LBYKHAOZDFYMKB-UHFFFAOYSA-N	0	0	196.250	0.577	10	30		ACEERN
C[C@@H]([NH2+]CCC#N)C(C)(C)O	83725784	573609135	/nfs/dbraw/zinc/60/91/35/573609135.db2.gz	IDZNZSCLBVCEIT-SSDOTTSWSA-N	0	0	156.229	0.649	10	30		ACEERN
N#CCc1nc([C@@H]2CCCOC2)n[nH]1	83722851	573609234	/nfs/dbraw/zinc/60/92/34/573609234.db2.gz	BYVMGPICNXGREY-SSDOTTSWSA-N	0	0	192.222	0.765	10	30		ACEERN
C=CN1C=CC(=O)[C@H](O)[C@@H]1C	238448290	573609378	/nfs/dbraw/zinc/60/93/78/573609378.db2.gz	VNQGXTWOAAWUGW-POYBYMJQSA-N	0	0	153.181	0.278	10	30		ACEERN
C=C[C@@H](O)CC(=C)CCO	198369176	573609417	/nfs/dbraw/zinc/60/94/17/573609417.db2.gz	VYGISHJASYBUCK-MRVPVSSYSA-N	0	0	142.198	0.862	10	30		ACEERN
Cc1nc(N)c(C#N)c2c1COC2	82399110	573609431	/nfs/dbraw/zinc/60/94/31/573609431.db2.gz	KFUZJWUSLFEBPD-UHFFFAOYSA-N	0	0	175.191	0.874	10	30		ACEERN
O=CC[S@](=O)C[C@H]1CCCO1	236417848	573609446	/nfs/dbraw/zinc/60/94/46/573609446.db2.gz	GWZZYKGVOVHYME-HQJQHLMTSA-N	0	0	176.237	0.113	10	30		ACEERN
CC1=C(C)[C@@H](C)[C@@H](O)C1=O	238448204	573609521	/nfs/dbraw/zinc/60/95/21/573609521.db2.gz	JVLVUEYWYUWEGL-IYSWYEEDSA-N	0	0	140.182	0.903	10	30		ACEERN
N#Cc1cnc([C@H]2CCOC2)nc1N	83718883	573609522	/nfs/dbraw/zinc/60/95/22/573609522.db2.gz	REMDDMMKOUORRZ-LURJTMIESA-N	0	0	190.206	0.434	10	30		ACEERN
O=CC[C@H](F)CF	78762592	573609534	/nfs/dbraw/zinc/60/95/34/573609534.db2.gz	GHZFZEMNBXODRE-BYPYZUCNSA-N	0	0	108.087	0.883	10	30		ACEERN
C=C[C@H](C)[C@@H](CO)[C@@H](C)O	238447369	573609542	/nfs/dbraw/zinc/60/95/42/573609542.db2.gz	GMYRBJWMVTZXPH-XLPZGREQSA-N	0	0	144.214	0.798	10	30		ACEERN
CCS(=O)(=O)[C@@H](C#N)C(C)C	259128277	573609558	/nfs/dbraw/zinc/60/95/58/573609558.db2.gz	CPNGITCUFGDIKO-ZETCQYMHSA-N	0	0	175.253	0.969	10	30		ACEERN
NC(=O)c1ccccc1CC=O	142756573	573609668	/nfs/dbraw/zinc/60/96/68/573609668.db2.gz	PKJGPLWCSXMZGD-UHFFFAOYSA-N	0	0	163.176	0.527	10	30		ACEERN
C[C@@]1(C=O)CC[C@H](CC=O)C1=O	75555890	573611009	/nfs/dbraw/zinc/61/10/09/573611009.db2.gz	HDOXLJLRKVQNNO-APPZFPTMSA-N	0	0	168.192	0.760	10	30		ACEERN
N#CCc1nc([C@H]2CCOC2)n[nH]1	83718903	573611033	/nfs/dbraw/zinc/61/10/33/573611033.db2.gz	OZKWYXIUYSSICE-LURJTMIESA-N	0	0	178.195	0.375	10	30		ACEERN
N#Cc1cc(-c2ccncc2)nc(N)n1	259528207	573610538	/nfs/dbraw/zinc/61/05/38/573610538.db2.gz	BMXKCNHNCCGFQS-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
COc1cc(C#N)cc(CCO)c1O	258067523	573610578	/nfs/dbraw/zinc/61/05/78/573610578.db2.gz	MAQDGLAFLMLMKA-UHFFFAOYSA-N	0	0	193.202	0.807	10	30		ACEERN
N#Cc1cc(N)nc(-c2cc[nH]c2)n1	259127177	573610585	/nfs/dbraw/zinc/61/05/85/573610585.db2.gz	DPRUYVLGUIEPGO-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
N#C[C@@H](N)Cc1nc2n(n1)CCCC2	259528103	573610629	/nfs/dbraw/zinc/61/06/29/573610629.db2.gz	BLGZENDSQJXENY-ZETCQYMHSA-N	0	0	191.238	0.008	10	30		ACEERN
C[C@H]1[C@@H](O)C(=O)C=CN1C1CC1	238448258	573610748	/nfs/dbraw/zinc/61/07/48/573610748.db2.gz	IUFGAWIXBJUEJM-IMTBSYHQSA-N	0	0	167.208	0.297	10	30		ACEERN
O=CC[S@](=O)C[C@@H]1CCCO1	236417838	573610751	/nfs/dbraw/zinc/61/07/51/573610751.db2.gz	GWZZYKGVOVHYME-CPCISQLKSA-N	0	0	176.237	0.113	10	30		ACEERN
CC1=CC(=O)C(=O)C=C(C)C1=O	238448172	573610831	/nfs/dbraw/zinc/61/08/31/573610831.db2.gz	JVRJKIKTMWGOMR-UHFFFAOYSA-N	0	0	164.160	0.600	10	30		ACEERN
C[N@@H+]1CC[C@@H](C(=O)/C=C/C(=O)[O-])C1	259126161	573610913	/nfs/dbraw/zinc/61/09/13/573610913.db2.gz	JCJIVORWVGERCI-TYWZFMJISA-N	0	0	183.207	0.148	10	30		ACEERN
CCC(=O)C#CN1CCN(C)CC1	259126392	573612324	/nfs/dbraw/zinc/61/23/24/573612324.db2.gz	JAQZDNCDNSBRDO-UHFFFAOYSA-N	0	0	180.251	0.174	10	30		ACEERN
N#Cc1cccc2c1OC[C@H](CO)O2	142708394	573611864	/nfs/dbraw/zinc/61/18/64/573611864.db2.gz	SGXOHCAUZUTSRR-QMMMGPOBSA-N	0	0	191.186	0.690	10	30		ACEERN
Cc1[nH]nc2nc(N)c(C#N)cc12	82399786	573611908	/nfs/dbraw/zinc/61/19/08/573611908.db2.gz	USSFTKXNBXZFCE-UHFFFAOYSA-N	0	0	173.179	0.720	10	30		ACEERN
C=C1C(=O)C(=O)CC(C)C1=O	238449108	573611912	/nfs/dbraw/zinc/61/19/12/573611912.db2.gz	BVUWPQOKNHSXCF-UHFFFAOYSA-N	0	0	152.149	0.917	10	30		ACEERN
C[C@@H]1[C@H](C#N)[C@H](O)CCN1C	259528276	573611916	/nfs/dbraw/zinc/61/19/16/573611916.db2.gz	DZHBAMBBJAVPCR-GJMOJQLCSA-N	0	0	154.213	0.211	10	30		ACEERN
CC(C)COC(=O)[C@@H](N)CC#N	75559704	573611924	/nfs/dbraw/zinc/61/19/24/573611924.db2.gz	SGYNHKNDWZSGQE-ZETCQYMHSA-N	0	0	170.212	0.427	10	30		ACEERN
C=CC(=O)C(C)(C)O	78763403	573611997	/nfs/dbraw/zinc/61/19/97/573611997.db2.gz	CANVUQXZGKVFSR-UHFFFAOYSA-N	0	0	114.144	0.512	10	30		ACEERN
C#CCO[C@@H](CO)[Si](C)(C)C	238448759	573612127	/nfs/dbraw/zinc/61/21/27/573612127.db2.gz	SXNQELDANSJBLY-MRVPVSSYSA-N	0	0	172.300	0.875	10	30		ACEERN
Cn1ccc(NCCC#N)n1	86780214	573612143	/nfs/dbraw/zinc/61/21/43/573612143.db2.gz	OFDDERQPRJGTSD-UHFFFAOYSA-N	0	0	150.185	0.746	10	30		ACEERN
C=CC(=O)NC1=CC(=O)C(C)=CC1=O	238449057	573612237	/nfs/dbraw/zinc/61/22/37/573612237.db2.gz	XOYSDFBPFAAPDZ-UHFFFAOYSA-N	0	0	191.186	0.271	10	30		ACEERN
N#CCCC[S@@](=O)c1cnccn1	308406339	573612261	/nfs/dbraw/zinc/61/22/61/573612261.db2.gz	MFBCJEWTQXYCLK-CYBMUJFWSA-N	0	0	195.247	0.888	10	30		ACEERN
N#CCNC(=O)Cc1cccc(N)c1	83739425	573612272	/nfs/dbraw/zinc/61/22/72/573612272.db2.gz	FQHLOLLTQNNJEM-UHFFFAOYSA-N	0	0	189.218	0.451	10	30		ACEERN
C=CC(=O)[C@@H]1COC(C)(C)O1	224382933	573612281	/nfs/dbraw/zinc/61/22/81/573612281.db2.gz	KJZXYHHSVOLPQZ-ZETCQYMHSA-N	0	0	156.181	0.893	10	30		ACEERN
C[C@@H](CNc1cnn(C)c1)/C(N)=N/O	86779930	573612460	/nfs/dbraw/zinc/61/24/60/573612460.db2.gz	OZCAMYPAHCMUSU-LURJTMIESA-N	0	0	197.242	0.215	10	30		ACEERN
N#CCc1nc(C(=O)NC2CC2)no1	236403789	573612464	/nfs/dbraw/zinc/61/24/64/573612464.db2.gz	RROSFBLKONCXGL-UHFFFAOYSA-N	0	0	192.178	0.028	10	30		ACEERN
CC(=O)c1cc(CC#N)n(C)n1	259616384	573612514	/nfs/dbraw/zinc/61/25/14/573612514.db2.gz	FLWUWEBXXHZQJY-UHFFFAOYSA-N	0	0	163.180	0.689	10	30		ACEERN
C[C@H]1CC(=O)C2=C1OCOC2	238449828	573612520	/nfs/dbraw/zinc/61/25/20/573612520.db2.gz	IEVYMHWMLAMGPP-YFKPBYRVSA-N	0	0	154.165	0.854	10	30		ACEERN
C[C@@H](C/C(N)=N/O)Nc1ccn(C)n1	86779985	573612529	/nfs/dbraw/zinc/61/25/29/573612529.db2.gz	WDUSFEIKBSLNEI-LURJTMIESA-N	0	0	197.242	0.357	10	30		ACEERN
C[C@H](C#N)Nc1ccn(C)n1	86780692	573612540	/nfs/dbraw/zinc/61/25/40/573612540.db2.gz	RLPUPQOKEVFMNH-ZCFIWIBFSA-N	0	0	150.185	0.744	10	30		ACEERN
N#Cc1cccc2c1OC[C@@H](CO)O2	142708607	573612545	/nfs/dbraw/zinc/61/25/45/573612545.db2.gz	SGXOHCAUZUTSRR-MRVPVSSYSA-N	0	0	191.186	0.690	10	30		ACEERN
COc1ccc(CO)cc1/C(N)=N/O	83730259	573612573	/nfs/dbraw/zinc/61/25/73/573612573.db2.gz	APNDCGNEUIORHB-UHFFFAOYSA-N	0	0	196.206	0.282	10	30		ACEERN
C[C@@H](O)c1snc(C#N)c1N	82401495	573612574	/nfs/dbraw/zinc/61/25/74/573612574.db2.gz	FAOXOPROGIQUMG-GSVOUGTGSA-N	0	0	169.209	0.650	10	30		ACEERN
C[C@H](CC#N)OCCO	238449109	573612619	/nfs/dbraw/zinc/61/26/19/573612619.db2.gz	MZSIPTUCURRGRO-ZCFIWIBFSA-N	0	0	129.159	0.297	10	30		ACEERN
C[C@H]1CC(=O)C2=C1C(=O)OC2	238449755	573612625	/nfs/dbraw/zinc/61/26/25/573612625.db2.gz	BBKTWRSQQIVTMZ-BYPYZUCNSA-N	0	0	152.149	0.449	10	30		ACEERN
COCCN1CC[C@@H](C#N)[C@@H]1C	259125150	573612643	/nfs/dbraw/zinc/61/26/43/573612643.db2.gz	CNKNZRQMTDFUMN-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
C=C1C(=O)C[C@H](C)C1=O	238449063	573612646	/nfs/dbraw/zinc/61/26/46/573612646.db2.gz	JOLYFVJXLWUTBQ-BYPYZUCNSA-N	0	0	124.139	0.721	10	30		ACEERN
CC1=CS(=O)(=O)[C@@H](C)CC1=O	238449554	573612702	/nfs/dbraw/zinc/61/27/02/573612702.db2.gz	AIMBUUDHVJMHMB-LURJTMIESA-N	0	0	174.221	0.666	10	30		ACEERN
O=CC[C@H]1NC(=O)C[C@@H]1C(F)(F)F	142752401	573612737	/nfs/dbraw/zinc/61/27/37/573612737.db2.gz	BTJFBLXOOUIADB-CRCLSJGQSA-N	0	0	195.140	0.642	10	30		ACEERN
COCc1nnc2n1[C@H](C#N)CCC2	259528086	573612806	/nfs/dbraw/zinc/61/28/06/573612806.db2.gz	BLEGDUDXAZURDX-ZETCQYMHSA-N	0	0	192.222	0.825	10	30		ACEERN
N#C[C@H](N)Cc1nc2n(n1)CCCC2	259528100	573612823	/nfs/dbraw/zinc/61/28/23/573612823.db2.gz	BLGZENDSQJXENY-SSDOTTSWSA-N	0	0	191.238	0.008	10	30		ACEERN
CC[C@@H](CC#N)N1CCCNC(=O)C1	83747767	573616494	/nfs/dbraw/zinc/61/64/94/573616494.db2.gz	CFMBXQSLTNNIBI-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C#CCC(=O)NCc1cc[nH]n1	236406472	573613897	/nfs/dbraw/zinc/61/38/97/573613897.db2.gz	QSMJEVZBOQNUJW-UHFFFAOYSA-N	0	0	163.180	0.049	10	30		ACEERN
C[C@@H](C#N)Nc1cnn(C)c1	86779656	573613735	/nfs/dbraw/zinc/61/37/35/573613735.db2.gz	ATTNWFLYHOHXFR-LURJTMIESA-N	0	0	150.185	0.744	10	30		ACEERN
C[C@]1(C=O)CC[C@@H](CC=O)C1=O	75555895	573613780	/nfs/dbraw/zinc/61/37/80/573613780.db2.gz	HDOXLJLRKVQNNO-IONNQARKSA-N	0	0	168.192	0.760	10	30		ACEERN
C[C@H](C#N)CNc1cnn(C)c1	86779646	573613782	/nfs/dbraw/zinc/61/37/82/573613782.db2.gz	AGBRKMHMYLTTCV-SSDOTTSWSA-N	0	0	164.212	0.992	10	30		ACEERN
C[C@]1(C=O)CC[C@H](CC=O)C1=O	75555887	573613806	/nfs/dbraw/zinc/61/38/06/573613806.db2.gz	HDOXLJLRKVQNNO-VXNVDRBHSA-N	0	0	168.192	0.760	10	30		ACEERN
CN1[C@H](C(C)(C)C)CC(=O)N1CC=O	257837518	573613907	/nfs/dbraw/zinc/61/39/07/573613907.db2.gz	IZYULFJZUXATLI-QMMMGPOBSA-N	0	0	198.266	0.679	10	30		ACEERN
CC1=CC(=O)C(F)=CC1=O	238448949	573613910	/nfs/dbraw/zinc/61/39/10/573613910.db2.gz	OLKFQJCMYMYOFC-UHFFFAOYSA-N	0	0	140.113	0.938	10	30		ACEERN
C[C@H](C#N)CNc1ccn(C)n1	86780684	573613913	/nfs/dbraw/zinc/61/39/13/573613913.db2.gz	SWTQXYYTOFUQAG-SSDOTTSWSA-N	0	0	164.212	0.992	10	30		ACEERN
CC(=O)OCC[C@](C)(O)CC#N	75560853	573614689	/nfs/dbraw/zinc/61/46/89/573614689.db2.gz	JYJVMSLGGNWIEY-MRVPVSSYSA-N	0	0	171.196	0.604	10	30		ACEERN
C#CCOc1ncccc1C=O	236408991	573614747	/nfs/dbraw/zinc/61/47/47/573614747.db2.gz	XBEVRSCTKCMVHY-UHFFFAOYSA-N	0	0	161.160	0.906	10	30		ACEERN
CC1=CC(=O)C(COC(N)=O)=CC1=O	238448901	573614830	/nfs/dbraw/zinc/61/48/30/573614830.db2.gz	NRTKZVIIKVTOGL-UHFFFAOYSA-N	0	0	195.174	0.106	10	30		ACEERN
O=C[C@@H]1C=C[C@H](C=O)C1	78773078	573614879	/nfs/dbraw/zinc/61/48/79/573614879.db2.gz	XVBGJDWIFKGRJQ-KNVOCYPGSA-N	0	0	124.139	0.577	10	30		ACEERN
C[C@@H](C#N)CNc1cnn(C)c1	86779647	573614885	/nfs/dbraw/zinc/61/48/85/573614885.db2.gz	AGBRKMHMYLTTCV-ZETCQYMHSA-N	0	0	164.212	0.992	10	30		ACEERN
C[C@H]1C[C@@H](C)OC(=O)C1=CO	238449748	573614917	/nfs/dbraw/zinc/61/49/17/573614917.db2.gz	XWDQWTCDWFFYJL-RRKCRQDMSA-N	0	0	156.181	0.773	10	30		ACEERN
C=C(C)[C@@H]1C[C@H]2NC(=O)[C@@H]1C(=O)[C@@H]2C	238448879	573614979	/nfs/dbraw/zinc/61/49/79/573614979.db2.gz	YBIFSEGOCCTTSE-XAVMHZPKSA-N	0	0	193.246	0.902	10	30		ACEERN
C=C[C@@](C)(O)CSCCO	238449308	573614991	/nfs/dbraw/zinc/61/49/91/573614991.db2.gz	BVIBNDGVKRBYOB-SSDOTTSWSA-N	0	0	162.254	0.649	10	30		ACEERN
CC[C@H](Nc1cnn(C)c1)/C(N)=N/O	86779955	573615059	/nfs/dbraw/zinc/61/50/59/573615059.db2.gz	BABUNZNWQBNYAJ-ZETCQYMHSA-N	0	0	197.242	0.357	10	30		ACEERN
CN1CCN(CC2CCC2)[C@H](C#N)C1	260384185	573615109	/nfs/dbraw/zinc/61/51/09/573615109.db2.gz	AUYUYNSVCFIXTQ-LLVKDONJSA-N	0	0	193.294	0.926	10	30		ACEERN
C#CC[C@@H](NN)c1cccnc1OC	126657182	573615114	/nfs/dbraw/zinc/61/51/14/573615114.db2.gz	XOKPMFPAZNGCFJ-SECBINFHSA-N	0	0	191.234	0.618	10	30		ACEERN
CC[C@H]1CC(=O)N(CCC=O)N1	258504656	573615159	/nfs/dbraw/zinc/61/51/59/573615159.db2.gz	LAEITLSLTQSRKB-ZETCQYMHSA-N	0	0	170.212	0.091	10	30		ACEERN
O=C[C@@H]1C=C[C@@H](C=O)C1	78773087	573615205	/nfs/dbraw/zinc/61/52/05/573615205.db2.gz	XVBGJDWIFKGRJQ-RNFRBKRXSA-N	0	0	124.139	0.577	10	30		ACEERN
CC(C)CN1C(=O)COC[C@H]1C#N	259131578	573615264	/nfs/dbraw/zinc/61/52/64/573615264.db2.gz	AORWOBWYPRZWDQ-MRVPVSSYSA-N	0	0	182.223	0.393	10	30		ACEERN
N#CC[S@](=O)C[C@@H]1CCCO1	236412360	573615298	/nfs/dbraw/zinc/61/52/98/573615298.db2.gz	NZFJLGLCXYPVSL-CPCISQLKSA-N	0	0	173.237	0.438	10	30		ACEERN
C=CCNC(=O)CN[C@H](C)[C@@H](C)C#N	308641981	573615315	/nfs/dbraw/zinc/61/53/15/573615315.db2.gz	FFDOBTRPKYGVMR-DTWKUNHWSA-N	0	0	195.266	0.426	10	30		ACEERN
CC1=C(C#N)C(=O)CN1C	259530606	573615434	/nfs/dbraw/zinc/61/54/34/573615434.db2.gz	FFNUFKZQYOWBQC-UHFFFAOYSA-N	0	0	136.154	0.911	10	30		ACEERN
Cn1ccc(NCC#N)n1	86780471	573615466	/nfs/dbraw/zinc/61/54/66/573615466.db2.gz	TVSGUUOETFGTCQ-UHFFFAOYSA-N	0	0	136.158	0.356	10	30		ACEERN
COC(=O)Cc1ccc(C=NN)s1	308410163	573615664	/nfs/dbraw/zinc/61/56/64/573615664.db2.gz	LFRXOJTWXXSTED-UHFFFAOYSA-N	0	0	198.247	0.756	10	30		ACEERN
CC[C@H](C(N)=O)n1cc(C#N)cn1	306440430	573615557	/nfs/dbraw/zinc/61/55/57/573615557.db2.gz	QBMKNYZUJPQTOA-SSDOTTSWSA-N	0	0	178.195	0.191	10	30		ACEERN
N#C[C@H]1CC(=O)C[C@H](O)C1	259529524	573616500	/nfs/dbraw/zinc/61/65/00/573616500.db2.gz	FDCDMBFDKGIDNC-PHDIDXHHSA-N	0	0	139.154	0.240	10	30		ACEERN
C#CCCNC(=O)c1c[nH]ccc1=O	236407668	573616533	/nfs/dbraw/zinc/61/65/33/573616533.db2.gz	MCHIAKFNKJKTKB-UHFFFAOYSA-N	0	0	190.202	0.128	10	30		ACEERN
CCC(C#N)=C(O)C(=O)OC	211954710	573617444	/nfs/dbraw/zinc/61/74/44/573617444.db2.gz	MUSPOVLDBZEZKI-RXMQYKEDSA-N	0	0	155.153	0.278	10	30		ACEERN
Cn1ccc(N2C[C@H](C#N)CC2=O)n1	86782304	573617483	/nfs/dbraw/zinc/61/74/83/573617483.db2.gz	ZFVWLQCHIFESES-ZETCQYMHSA-N	0	0	190.206	0.297	10	30		ACEERN
C[C@@H]1C(=O)O[C@@](C)(CCC=O)[C@@H]1O	238451075	573617506	/nfs/dbraw/zinc/61/75/06/573617506.db2.gz	WWKSVWXNOCYSHR-OOZYFLPDSA-N	0	0	186.207	0.278	10	30		ACEERN
COCCCC(C)N=NCCCO	308408034	573617639	/nfs/dbraw/zinc/61/76/39/573617639.db2.gz	KOBIJAQEPSPURW-UHFFFAOYSA-N	0	0	188.271	0.761	10	30		ACEERN
C#CCCNC(=O)c1cccc(=O)[nH]1	236407697	573617644	/nfs/dbraw/zinc/61/76/44/573617644.db2.gz	OVHOWGXULIXTFL-UHFFFAOYSA-N	0	0	190.202	0.128	10	30		ACEERN
COCCN(CCCO)[C@@H](C)C#N	308407766	573617748	/nfs/dbraw/zinc/61/77/48/573617748.db2.gz	KLYDQDAQEFPMQJ-VIFPVBQESA-N	0	0	186.255	0.229	10	30		ACEERN
C[C@H]1CC(=O)C=C(NN(C)C)C1	238450274	573617824	/nfs/dbraw/zinc/61/78/24/573617824.db2.gz	NWURKWQPPVKJKK-SSDOTTSWSA-N	0	0	168.240	0.936	10	30		ACEERN
C#CCN(CC=C)C(=O)c1nc[nH]n1	308643065	573617835	/nfs/dbraw/zinc/61/78/35/573617835.db2.gz	FBOMVYFPUZCSRE-UHFFFAOYSA-N	0	0	190.206	0.066	10	30		ACEERN
Cc1c(F)c(CO)n(C)c1C#N	259530682	573617852	/nfs/dbraw/zinc/61/78/52/573617852.db2.gz	FFWZCAYGNBJXDA-UHFFFAOYSA-N	0	0	168.171	0.837	10	30		ACEERN
C#C[C@@](C)(O)C[C@H](C)O	238451182	573618000	/nfs/dbraw/zinc/61/80/00/573618000.db2.gz	ZLQDXXAPLOIEMU-NKWVEPMBSA-N	0	0	128.171	0.142	10	30		ACEERN
C[C@]1(C=O)Cc2ccccc2C(=O)N1	238450597	573618115	/nfs/dbraw/zinc/61/81/15/573618115.db2.gz	XMZAEVGUYPVCPI-LLVKDONJSA-N	0	0	189.214	0.930	10	30		ACEERN
C[C@H]1CC(=O)C=CS1(=O)=O	238450677	573618155	/nfs/dbraw/zinc/61/81/55/573618155.db2.gz	KPIYXQPZFNXKKC-YFKPBYRVSA-N	0	0	160.194	0.276	10	30		ACEERN
C#CCC(=O)N1CCCO1	236405816	573618258	/nfs/dbraw/zinc/61/82/58/573618258.db2.gz	BFZPBHONHCGBFQ-UHFFFAOYSA-N	0	0	139.154	0.174	10	30		ACEERN
C[C@]1(C=O)OC(=O)N2CCC[C@H]21	238450669	573618288	/nfs/dbraw/zinc/61/82/88/573618288.db2.gz	SQJVLJMVOOWUMF-POYBYMJQSA-N	0	0	169.180	0.559	10	30		ACEERN
N#C[C@H]1CN=C(c2ccccn2)N1	75562409	573618320	/nfs/dbraw/zinc/61/83/20/573618320.db2.gz	SODCFRTXKZVTQX-ZETCQYMHSA-N	0	0	172.191	0.324	10	30		ACEERN
N#Cc1n[nH]nc1N1CCCCC1	75567496	573618330	/nfs/dbraw/zinc/61/83/30/573618330.db2.gz	SVLGWMZSNGQGDJ-UHFFFAOYSA-N	0	0	177.211	0.667	10	30		ACEERN
CN(CCC#N)CCn1cc(N)cn1	50614634	573618436	/nfs/dbraw/zinc/61/84/36/573618436.db2.gz	SPFMQYOBKWQZLV-UHFFFAOYSA-N	0	0	193.254	0.311	10	30		ACEERN
C[C@H]1C(=O)[C@@]2(C)C(=O)O[C@@H]1[C@@]2(C)C=O	238450807	573618448	/nfs/dbraw/zinc/61/84/48/573618448.db2.gz	OPMSPSSNFUXYAN-ZAQCRPJCSA-N	0	0	196.202	0.342	10	30		ACEERN
C=CCN(CCO)C(=O)/C=C/CC	308407330	573618470	/nfs/dbraw/zinc/61/84/70/573618470.db2.gz	KDURIXUZMQWQNY-AATRIKPKSA-N	0	0	183.251	0.960	10	30		ACEERN
C[C@@H]1C[C@H](C=O)CC(=O)O1	238450773	573618455	/nfs/dbraw/zinc/61/84/55/573618455.db2.gz	AOQQWHNSWDVAOH-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@@H]1C[C@H](C=O)C(=O)O1	238450732	573618474	/nfs/dbraw/zinc/61/84/74/573618474.db2.gz	VNMGVXXTCDRYHZ-RFZPGFLSSA-N	0	0	128.127	0.137	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@H](O)[C@@H]1C	238450383	573618562	/nfs/dbraw/zinc/61/85/62/573618562.db2.gz	AFDMGJYKEZCCLG-VQVTYTSYSA-N	0	0	156.181	0.690	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)c1cccnc1	238450956	573618622	/nfs/dbraw/zinc/61/86/22/573618622.db2.gz	ZNSKYPMSFJFPDN-VHSXEESVSA-N	0	0	179.219	0.836	10	30		ACEERN
C#CCCC(=O)O[C@H](C)C(=O)NC	308407368	573618630	/nfs/dbraw/zinc/61/86/30/573618630.db2.gz	KFIZASBEHULSLN-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
C[C@H]1CC[C@](C)(C=O)[C@@H]1O	238450782	573618672	/nfs/dbraw/zinc/61/86/72/573618672.db2.gz	HZALDKRZWWUIIK-XLPZGREQSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@H]1CC(=O)C=C1NN(C)C	238450344	573618693	/nfs/dbraw/zinc/61/86/93/573618693.db2.gz	SUUTWJRBXAHNQK-LURJTMIESA-N	0	0	154.213	0.545	10	30		ACEERN
C[C@]12O[C@@](C)(C=O)C[C@@H]1CO[C@H]2O	238450514	573618838	/nfs/dbraw/zinc/61/88/38/573618838.db2.gz	KESFUCAHEZSQNH-BGZDPUMWSA-N	0	0	186.207	0.088	10	30		ACEERN
C#CCCC(=O)O[C@@H](C)C(=O)NC	308407369	573618864	/nfs/dbraw/zinc/61/88/64/573618864.db2.gz	KFIZASBEHULSLN-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
C[C@H]1CC(=O)C=C[C@]1(C)O	238450877	573618994	/nfs/dbraw/zinc/61/89/94/573618994.db2.gz	IMVMFTGCTPZNQK-XPUUQOCRSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(C)CN1C(=O)COC[C@@H]1C#N	259131580	573619216	/nfs/dbraw/zinc/61/92/16/573619216.db2.gz	AORWOBWYPRZWDQ-QMMMGPOBSA-N	0	0	182.223	0.393	10	30		ACEERN
COCN1CCC[C@H](C=O)C1	83749440	573619217	/nfs/dbraw/zinc/61/92/17/573619217.db2.gz	OUIKGQHIZVLHJJ-QMMMGPOBSA-N	0	0	157.213	0.501	10	30		ACEERN
C=CCN(CCO)C(=O)/C=C\CC	308407333	573619333	/nfs/dbraw/zinc/61/93/33/573619333.db2.gz	KDURIXUZMQWQNY-WAYWQWQTSA-N	0	0	183.251	0.960	10	30		ACEERN
C[C@]1(C=O)OC(=O)N2CCC[C@@H]21	238450649	573619337	/nfs/dbraw/zinc/61/93/37/573619337.db2.gz	SQJVLJMVOOWUMF-HTRCEHHLSA-N	0	0	169.180	0.559	10	30		ACEERN
C[C@@](C#N)(NCCCO)[C@H]1CCCO1	308642693	573619340	/nfs/dbraw/zinc/61/93/40/573619340.db2.gz	DYPCMPDPGNSIGS-ZJUUUORDSA-N	0	0	198.266	0.420	10	30		ACEERN
C=CCNC(=O)CN[C@H](C)[C@H](C)C#N	308641983	573619435	/nfs/dbraw/zinc/61/94/35/573619435.db2.gz	FFDOBTRPKYGVMR-RKDXNWHRSA-N	0	0	195.266	0.426	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)c1ccncc1	238450976	573619436	/nfs/dbraw/zinc/61/94/36/573619436.db2.gz	CQYGZUWLJXPUAI-VHSXEESVSA-N	0	0	179.219	0.836	10	30		ACEERN
N#C[C@@H]1CC(=O)C[C@H](O)C1	259529522	573619539	/nfs/dbraw/zinc/61/95/39/573619539.db2.gz	FDCDMBFDKGIDNC-NTSWFWBYSA-N	0	0	139.154	0.240	10	30		ACEERN
COCN1CCC(C=O)CC1	83755709	573619553	/nfs/dbraw/zinc/61/95/53/573619553.db2.gz	IAQIOOAHJBZWMD-UHFFFAOYSA-N	0	0	157.213	0.501	10	30		ACEERN
C[C@@H]1C(=O)O[C@](C)(CCC=O)[C@@H]1O	238450892	573619582	/nfs/dbraw/zinc/61/95/82/573619582.db2.gz	WWKSVWXNOCYSHR-LKEWCRSYSA-N	0	0	186.207	0.278	10	30		ACEERN
C[C@H]1CC(O)=C(C=O)C1	238450687	573619912	/nfs/dbraw/zinc/61/99/12/573619912.db2.gz	YDOHYHZPJZBVMZ-PHDIDXHHSA-N	0	0	126.155	0.801	10	30		ACEERN
C#CCC(=O)c1c[nH]nc1N	83747083	573619967	/nfs/dbraw/zinc/61/99/67/573619967.db2.gz	DSPJFRYVWZVCDI-UHFFFAOYSA-N	0	0	149.153	0.198	10	30		ACEERN
N#CCOc1ccc(C=O)nc1	86792416	573619996	/nfs/dbraw/zinc/61/99/96/573619996.db2.gz	TYHULKBFGFWDGO-UHFFFAOYSA-N	0	0	162.148	0.796	10	30		ACEERN
COCN1CCCC[C@@H]1C=O	83749442	573620005	/nfs/dbraw/zinc/62/00/05/573620005.db2.gz	DKRQTJVDLXMTBQ-MRVPVSSYSA-N	0	0	157.213	0.644	10	30		ACEERN
C[C@H]1CC(=O)C=C[C@@]1(C)O	238450774	573620009	/nfs/dbraw/zinc/62/00/09/573620009.db2.gz	IMVMFTGCTPZNQK-POYBYMJQSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H](NC(=O)CNCCC#N)C1CC1	308643768	573620060	/nfs/dbraw/zinc/62/00/60/573620060.db2.gz	GHRIMLPTEXBUCY-QMMMGPOBSA-N	0	0	195.266	0.404	10	30		ACEERN
C[C@@H](NC(=O)CNCCC#N)C1CC1	308643767	573620115	/nfs/dbraw/zinc/62/01/15/573620115.db2.gz	GHRIMLPTEXBUCY-MRVPVSSYSA-N	0	0	195.266	0.404	10	30		ACEERN
COCN1CCCC[C@H]1C=O	83749443	573620209	/nfs/dbraw/zinc/62/02/09/573620209.db2.gz	DKRQTJVDLXMTBQ-QMMMGPOBSA-N	0	0	157.213	0.644	10	30		ACEERN
COCN1CCC[C@@H](C=O)C1	83749441	573620447	/nfs/dbraw/zinc/62/04/47/573620447.db2.gz	OUIKGQHIZVLHJJ-MRVPVSSYSA-N	0	0	157.213	0.501	10	30		ACEERN
Cc1nc(N)nc(N(C)C)c1C#N	75567476	573620458	/nfs/dbraw/zinc/62/04/58/573620458.db2.gz	ZDYCHZZBGBCQTP-UHFFFAOYSA-N	0	0	177.211	0.305	10	30		ACEERN
N#CCn1cc(C#N)nc1Cl	259532367	573620561	/nfs/dbraw/zinc/62/05/61/573620561.db2.gz	FKSOLPGMFOQVIL-UHFFFAOYSA-N	0	0	166.571	0.932	10	30		ACEERN
Cc1nn(CCC#N)c(N)c1C#N	75565285	573620576	/nfs/dbraw/zinc/62/05/76/573620576.db2.gz	TZWIOXHLZSXVMD-UHFFFAOYSA-N	0	0	175.195	0.559	10	30		ACEERN
C#CC[C@H](NN)c1cccnc1OC	126657440	573620649	/nfs/dbraw/zinc/62/06/49/573620649.db2.gz	XOKPMFPAZNGCFJ-VIFPVBQESA-N	0	0	191.234	0.618	10	30		ACEERN
C#CCCCCN[C@@H]1C(=O)OC[C@@H]1C	308644232	573620692	/nfs/dbraw/zinc/62/06/92/573620692.db2.gz	GPVFIDMLYQQMDU-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@@]12OC[C@@](C)(C=CC1=O)O2	238452261	573620708	/nfs/dbraw/zinc/62/07/08/573620708.db2.gz	PNVQAKFPADARLI-SFYZADRCSA-N	0	0	154.165	0.647	10	30		ACEERN
C[C@@H](C=O)CC1C=CC(=O)O1	238452199	573620792	/nfs/dbraw/zinc/62/07/92/573620792.db2.gz	WZQVTXPFISHQPT-RQJHMYQMSA-N	0	0	154.165	0.693	10	30		ACEERN
C[C@@H](C=O)C[C@H]1OCC=CC1=O	238452215	573620826	/nfs/dbraw/zinc/62/08/26/573620826.db2.gz	WSFPDUBAWNVCJY-VXNVDRBHSA-N	0	0	168.192	0.736	10	30		ACEERN
C=C[C@@]1(O)CC[C@H](C)C1=O	238452458	573620848	/nfs/dbraw/zinc/62/08/48/573620848.db2.gz	DXSGCRINOTWUPH-POYBYMJQSA-N	0	0	140.182	0.903	10	30		ACEERN
CC=CC(=O)C=CN	211959691	573620920	/nfs/dbraw/zinc/62/09/20/573620920.db2.gz	UJSZHMDHVUGUJX-MQQKCMAXSA-N	0	0	111.144	0.604	10	30		ACEERN
C#C[C@](C)(C=C)OCCO	238452746	573620975	/nfs/dbraw/zinc/62/09/75/573620975.db2.gz	IHNDFFIPYINVMW-MRVPVSSYSA-N	0	0	140.182	0.573	10	30		ACEERN
C[C@H](O)CC1=CC(=O)C=CC1=O	238451731	573620996	/nfs/dbraw/zinc/62/09/96/573620996.db2.gz	DZRGKIFPZKOREN-LURJTMIESA-N	0	0	166.176	0.392	10	30		ACEERN
C[C@H](O)Cc1nc(C#N)c(C#N)[nH]1	238452453	573621004	/nfs/dbraw/zinc/62/10/04/573621004.db2.gz	ALRIZZIQEOQSHS-YFKPBYRVSA-N	0	0	176.179	0.076	10	30		ACEERN
C#CCCCCN[C@H]1C(=O)OC[C@H]1C	308644231	573621186	/nfs/dbraw/zinc/62/11/86/573621186.db2.gz	GPVFIDMLYQQMDU-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
Cn1ccc(N2C[C@@H](C#N)CC2=O)n1	86782306	573621270	/nfs/dbraw/zinc/62/12/70/573621270.db2.gz	ZFVWLQCHIFESES-SSDOTTSWSA-N	0	0	190.206	0.297	10	30		ACEERN
C[C@H](NC=[NH+]C(C)(C)C)C(=O)[O-]	238451550	573621275	/nfs/dbraw/zinc/62/12/75/573621275.db2.gz	KTMREPXWKCMJTK-LURJTMIESA-N	0	0	172.228	0.876	10	30		ACEERN
N#C[C@@H]1CNC(=O)C[C@@H]1C1CC1	259531218	573621289	/nfs/dbraw/zinc/62/12/89/573621289.db2.gz	ADZHFZRZOCAYBP-HTQZYQBOSA-N	0	0	164.208	0.672	10	30		ACEERN
Cn1ccc(-c2cc(C#N)on2)n1	259531491	573621290	/nfs/dbraw/zinc/62/12/90/573621290.db2.gz	UGNPSWLZJQYSKE-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C#CC[C@H](CCOCCC)NN	126665339	573623020	/nfs/dbraw/zinc/62/30/20/573623020.db2.gz	MRNVMZKFEUZZBK-SECBINFHSA-N	0	0	170.256	0.658	10	30		ACEERN
C[NH+](C)CCc1[n-]c(=O)ncc1C#N	259531992	573623115	/nfs/dbraw/zinc/62/31/15/573623115.db2.gz	BVCWAXUMXAGHRF-UHFFFAOYSA-N	0	0	192.222	0.158	10	30		ACEERN
N#C[C@@H](N)c1ncn2c1CCCC2	259531181	573623146	/nfs/dbraw/zinc/62/31/46/573623146.db2.gz	ACQLBTUOXONLAP-SSDOTTSWSA-N	0	0	176.223	0.743	10	30		ACEERN
O=CC1(F)CSC1	257837894	573623251	/nfs/dbraw/zinc/62/32/51/573623251.db2.gz	MUBFYZQMQCUAFE-UHFFFAOYSA-N	0	0	120.148	0.640	10	30		ACEERN
C[C@@H]1[C@H](C#N)[C@@H]2C=CNC(=O)[C@H]21	238452745	573623276	/nfs/dbraw/zinc/62/32/76/573623276.db2.gz	IEDHFFBVSUWGAJ-KVPKETBZSA-N	0	0	162.192	0.652	10	30		ACEERN
N#C[C@@H](N)Cc1ccns1	259615887	573624238	/nfs/dbraw/zinc/62/42/38/573624238.db2.gz	FHOZGWQXPZRHPL-YFKPBYRVSA-N	0	0	153.210	0.536	10	30		ACEERN
C#CC[C@H](CC[C@H]1CCCO1)NN	126664638	573623405	/nfs/dbraw/zinc/62/34/05/573623405.db2.gz	NUDXQTAZEBFJQX-NXEZZACHSA-N	0	0	182.267	0.801	10	30		ACEERN
N#C[C@H](N)c1ncn2c1CCCC2	259531184	573623413	/nfs/dbraw/zinc/62/34/13/573623413.db2.gz	ACQLBTUOXONLAP-ZETCQYMHSA-N	0	0	176.223	0.743	10	30		ACEERN
CC(C)(C#N)[C@H]1CCS(=O)(=O)C1	83775580	573623442	/nfs/dbraw/zinc/62/34/42/573623442.db2.gz	YMJLJCCLYPHJKL-ZETCQYMHSA-N	0	0	187.264	0.971	10	30		ACEERN
Cc1[nH]nc2c1[C@H](C)[C@H](C#N)C(=O)N2	238452608	573623497	/nfs/dbraw/zinc/62/34/97/573623497.db2.gz	XFFZVRTXUHGTIC-XINAWCOVSA-N	0	0	190.206	0.914	10	30		ACEERN
C=CCNC(=S)N(O)CC	142814659	573623550	/nfs/dbraw/zinc/62/35/50/573623550.db2.gz	OAYMEPAXWIICPI-UHFFFAOYSA-N	0	0	160.242	0.758	10	30		ACEERN
CC(=O)/C=C/[C@@H](O)[C@H](O)C(C)C	142871167	573623618	/nfs/dbraw/zinc/62/36/18/573623618.db2.gz	DFILCOCJJSQRKP-HOMPQPGZSA-N	0	0	172.224	0.509	10	30		ACEERN
Cn1cnc2c1cc(C#N)n2C	259530942	573623620	/nfs/dbraw/zinc/62/36/20/573623620.db2.gz	FIGDBEKCRDXNQL-UHFFFAOYSA-N	0	0	160.180	0.783	10	30		ACEERN
C#CC[C@H](CCCOCC)NN	126663386	573623677	/nfs/dbraw/zinc/62/36/77/573623677.db2.gz	WNDMYBYWHQXMCR-SECBINFHSA-N	0	0	170.256	0.658	10	30		ACEERN
C[C@]12CN=N[C@]1(C#N)CNC2	238451531	573623680	/nfs/dbraw/zinc/62/36/80/573623680.db2.gz	SQLPWMUOYZBSDR-NKWVEPMBSA-N	0	0	150.185	0.324	10	30		ACEERN
CC1(C)CNC(=O)N(CCC#N)C1	142819908	573623885	/nfs/dbraw/zinc/62/38/85/573623885.db2.gz	HHVSCJZMWRMUPF-UHFFFAOYSA-N	0	0	181.239	0.951	10	30		ACEERN
N#CCCc1nc2n(n1)CCOC2	259531069	573623903	/nfs/dbraw/zinc/62/39/03/573623903.db2.gz	AAFOGBCUTBWSMK-UHFFFAOYSA-N	0	0	178.195	0.264	10	30		ACEERN
C=C[C@@H](O)[C@](C)(O)c1ccccn1	238451500	573623984	/nfs/dbraw/zinc/62/39/84/573623984.db2.gz	NOOSHVOZPREJMY-NXEZZACHSA-N	0	0	179.219	0.836	10	30		ACEERN
N#Cc1ccc2c(c1)O[C@@H](CO)CO2	142828267	573624033	/nfs/dbraw/zinc/62/40/33/573624033.db2.gz	VSTFIPSMXSFPMK-QMMMGPOBSA-N	0	0	191.186	0.690	10	30		ACEERN
Cc1ccc(C(=NC(N)=O)NO)cc1	238452420	573624286	/nfs/dbraw/zinc/62/42/86/573624286.db2.gz	GXHFCXKJOOUMBH-UHFFFAOYSA-N	0	0	193.206	0.799	10	30		ACEERN
COC1=CC(=O)c2noc(N)c2C1=O	238452619	573624295	/nfs/dbraw/zinc/62/42/95/573624295.db2.gz	BKATVIXTBRZMMC-UHFFFAOYSA-N	0	0	194.146	0.166	10	30		ACEERN
N#C[C@H]1CNC(=O)C[C@H]1C1CC1	259531222	573624395	/nfs/dbraw/zinc/62/43/95/573624395.db2.gz	ADZHFZRZOCAYBP-YUMQZZPRSA-N	0	0	164.208	0.672	10	30		ACEERN
C[C@H]1CC[C@](Cl)(C=O)C(=O)O1	238452137	573624412	/nfs/dbraw/zinc/62/44/12/573624412.db2.gz	ZNNWENAWZUILPR-FSPLSTOPSA-N	0	0	176.599	0.888	10	30		ACEERN
C#CCCCCN[C@@H]1C(=O)OC[C@H]1C	308644234	573624478	/nfs/dbraw/zinc/62/44/78/573624478.db2.gz	GPVFIDMLYQQMDU-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
Cn1cc(C[C@@]2(C#N)CCOC2)cn1	83776429	573624596	/nfs/dbraw/zinc/62/45/96/573624596.db2.gz	SKNXZOZGTRTRGH-SNVBAGLBSA-N	0	0	191.234	0.893	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NC[C@H]1CNC(=O)O1	308644848	573625175	/nfs/dbraw/zinc/62/51/75/573625175.db2.gz	GZNXIZNOWQGBDH-PRJMDXOYSA-N	0	0	197.238	0.233	10	30		ACEERN
N#C[C@H](N)c1cn2ccoc2n1	259531104	573624772	/nfs/dbraw/zinc/62/47/72/573624772.db2.gz	ABCRDGROHRLDMZ-YFKPBYRVSA-N	0	0	162.152	0.451	10	30		ACEERN
C=C[C@@H](O)[C@](C)(O)c1cccnc1	238451510	573624798	/nfs/dbraw/zinc/62/47/98/573624798.db2.gz	ZNSKYPMSFJFPDN-NXEZZACHSA-N	0	0	179.219	0.836	10	30		ACEERN
N#CCN(CC#N)Cc1cocn1	308408931	573624907	/nfs/dbraw/zinc/62/49/07/573624907.db2.gz	NJDHHRZLDSARNO-UHFFFAOYSA-N	0	0	176.179	0.524	10	30		ACEERN
C#CCOc1ccccc1C=NN	308408207	573624943	/nfs/dbraw/zinc/62/49/43/573624943.db2.gz	NAVHPOQQNALIJE-UHFFFAOYSA-N	0	0	174.203	0.991	10	30		ACEERN
O=C[C@H](O)c1cccc(O)c1	142895592	573624952	/nfs/dbraw/zinc/62/49/52/573624952.db2.gz	YJORBKIYCRGONC-QMMMGPOBSA-N	0	0	152.149	0.625	10	30		ACEERN
N#C[C@@H]1CNC(=O)C[C@H]1C1CC1	259531221	573625061	/nfs/dbraw/zinc/62/50/61/573625061.db2.gz	ADZHFZRZOCAYBP-SFYZADRCSA-N	0	0	164.208	0.672	10	30		ACEERN
C[C@H](C#N)[C@H](C)NC[C@H]1CNC(=O)O1	308644834	573625137	/nfs/dbraw/zinc/62/51/37/573625137.db2.gz	GZNXIZNOWQGBDH-CSMHCCOUSA-N	0	0	197.238	0.233	10	30		ACEERN
C[C@H](C#N)NCc1ccn(C)n1	124755206	573626961	/nfs/dbraw/zinc/62/69/61/573626961.db2.gz	RLERBCJGPNBGCJ-SSDOTTSWSA-N	0	0	164.212	0.422	10	30		ACEERN
C[C@@H](C#N)Oc1ccc(CO)nc1	86792898	573626019	/nfs/dbraw/zinc/62/60/19/573626019.db2.gz	KOLFACKMWXAQHK-ZETCQYMHSA-N	0	0	178.191	0.865	10	30		ACEERN
N#CC1([C@H](N)c2cccnc2)COC1	259132069	573626026	/nfs/dbraw/zinc/62/60/26/573626026.db2.gz	AWWIFEYHVIJUFE-SECBINFHSA-N	0	0	189.218	0.622	10	30		ACEERN
C[C@H]1CC(=O)NC(NC#N)=C1C#N	238453572	573628057	/nfs/dbraw/zinc/62/80/57/573628057.db2.gz	GDXYNRMAWQTKAO-WDSKDSINSA-N	0	0	176.179	0.162	10	30		ACEERN
C[C@H](CC#N)N(C)C[C@@H]1C[NH2+]CCO1	126671884	573626061	/nfs/dbraw/zinc/62/60/61/573626061.db2.gz	RTDPNNCVDJNPRZ-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C#CC[C@@H](CCOCCC)NN	126665568	573626083	/nfs/dbraw/zinc/62/60/83/573626083.db2.gz	MRNVMZKFEUZZBK-VIFPVBQESA-N	0	0	170.256	0.658	10	30		ACEERN
C#CC(=O)NC[C@@H](C)CC(C)=O	716013817	573626091	/nfs/dbraw/zinc/62/60/91/573626091.db2.gz	IHSPHHFAEMGHAQ-ZETCQYMHSA-N	0	0	167.208	0.351	10	30		ACEERN
C[C@H](CO)Nc1ccc(N)c(C#N)n1	235461270	573626194	/nfs/dbraw/zinc/62/61/94/573626194.db2.gz	PYSGIWJKCCXVPH-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@H](O)Cn1cnc(C#N)c1	259535071	573626213	/nfs/dbraw/zinc/62/62/13/573626213.db2.gz	FPPDAZOFBSADTR-LURJTMIESA-N	0	0	151.169	0.136	10	30		ACEERN
C=NN(C)[C@H](C)CC(C)=O	238454155	573626266	/nfs/dbraw/zinc/62/62/66/573626266.db2.gz	WHKFEGGJIZSFTO-ZCFIWIBFSA-N	0	0	142.202	0.901	10	30		ACEERN
N#Cc1ccc2ncncc2n1	259532996	573626401	/nfs/dbraw/zinc/62/64/01/573626401.db2.gz	AHDRCDUYGFRJKV-UHFFFAOYSA-N	0	0	156.148	0.896	10	30		ACEERN
C#CC(=O)NC[C@H](C)CC(C)=O	716013816	573626502	/nfs/dbraw/zinc/62/65/02/573626502.db2.gz	IHSPHHFAEMGHAQ-SSDOTTSWSA-N	0	0	167.208	0.351	10	30		ACEERN
C=CC/C(=C\C(=O)OC)CO	215525873	573626531	/nfs/dbraw/zinc/62/65/31/573626531.db2.gz	CQYABHXXKTZUFY-FNORWQNLSA-N	0	0	156.181	0.654	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])[C@@H]1C	238453020	573626550	/nfs/dbraw/zinc/62/65/50/573626550.db2.gz	DCQKFQJRIORDOD-GJMOJQLCSA-N	0	0	169.224	0.871	10	30		ACEERN
N#CCCN(CC[C@@H](O)CO)C1CC1	308650386	573626732	/nfs/dbraw/zinc/62/67/32/573626732.db2.gz	JUUKCOUXSPGRFP-SNVBAGLBSA-N	0	0	198.266	0.108	10	30		ACEERN
CC[C@@](C)([NH3+])C(=O)[N-]C#N	86808455	573626745	/nfs/dbraw/zinc/62/67/45/573626745.db2.gz	OJIPHCAXKIARNM-ZCFIWIBFSA-N	0	0	141.174	0.551	10	30		ACEERN
CCCc1cnnn1CC=O	74343146	573626776	/nfs/dbraw/zinc/62/67/76/573626776.db2.gz	UDVAJQNLKLYZHB-UHFFFAOYSA-N	0	0	153.185	0.430	10	30		ACEERN
CCOC(=O)c1c(O)ccnc1C#N	306516083	573626886	/nfs/dbraw/zinc/62/68/86/573626886.db2.gz	ASUGRPPNZZKHNK-UHFFFAOYSA-N	0	0	192.174	0.836	10	30		ACEERN
C[C@H](C#N)Oc1ccc(CO)nc1	86792900	573626917	/nfs/dbraw/zinc/62/69/17/573626917.db2.gz	KOLFACKMWXAQHK-SSDOTTSWSA-N	0	0	178.191	0.865	10	30		ACEERN
C[C@]1(C#N)CSCCN1	238454190	573626956	/nfs/dbraw/zinc/62/69/56/573626956.db2.gz	GMVYKVNXQBVPAI-LURJTMIESA-N	0	0	142.227	0.605	10	30		ACEERN
N#C[C@H]1CC(=O)N[C@@H]1c1cncs1	259533686	573628019	/nfs/dbraw/zinc/62/80/19/573628019.db2.gz	BXTRNEWJGSINGS-XRGYYRRGSA-N	0	0	193.231	0.844	10	30		ACEERN
N#C[C@@H]1NCCc2n[nH]cc21	259615972	573627780	/nfs/dbraw/zinc/62/77/80/573627780.db2.gz	FHYQPKXUDOSFPK-ZETCQYMHSA-N	0	0	148.169	0.120	10	30		ACEERN
C#CC[C@@H](CC[C@@H](C)OC)NN	126687509	573627797	/nfs/dbraw/zinc/62/77/97/573627797.db2.gz	FZVGBSSSMPIYKS-BDAKNGLRSA-N	0	0	170.256	0.657	10	30		ACEERN
C[C@]1(C#N)C[C@@H]2C(=O)NC=C[C@@H]21	238454502	573627936	/nfs/dbraw/zinc/62/79/36/573627936.db2.gz	LQOXPKJEPIFPFF-ACLDMZEESA-N	0	0	162.192	0.796	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCCOC1	393543428	573627970	/nfs/dbraw/zinc/62/79/70/573627970.db2.gz	AGHVOSWSNQVLDU-SECBINFHSA-N	0	0	182.219	0.980	10	30		ACEERN
N#CCN1C=CSCC1=O	96540387	573628010	/nfs/dbraw/zinc/62/80/10/573628010.db2.gz	HENJLJMNVKVHOV-UHFFFAOYSA-N	0	0	154.194	0.557	10	30		ACEERN
CC1=CC(=O)CC(C)(C)[C@@]1(O)C=O	75575969	573629650	/nfs/dbraw/zinc/62/96/50/573629650.db2.gz	VHIYBXQCOATLKH-SNVBAGLBSA-N	0	0	182.219	0.862	10	30		ACEERN
N#C[C@@H]1CC(=O)N[C@@H]1c1cncs1	259533684	573629679	/nfs/dbraw/zinc/62/96/79/573629679.db2.gz	BXTRNEWJGSINGS-XNCJUZBTSA-N	0	0	193.231	0.844	10	30		ACEERN
Cc1cn2cc([C@@H](N)C#N)nc2[nH]1	259533056	573630609	/nfs/dbraw/zinc/63/06/09/573630609.db2.gz	AITVMYRQDMXZTM-LURJTMIESA-N	0	0	175.195	0.494	10	30		ACEERN
C[C@]1(O)C(=O)C=Cc2ccncc21	238459781	573630620	/nfs/dbraw/zinc/63/06/20/573630620.db2.gz	WNBJEURGYHROAZ-SNVBAGLBSA-N	0	0	175.187	0.885	10	30		ACEERN
C#CC[C@H](CC[C@@H](C)OC)NN	126687052	573630626	/nfs/dbraw/zinc/63/06/26/573630626.db2.gz	FZVGBSSSMPIYKS-RKDXNWHRSA-N	0	0	170.256	0.657	10	30		ACEERN
Cc1[nH]c(=O)cc(C#N)c1N	82408661	573630653	/nfs/dbraw/zinc/63/06/53/573630653.db2.gz	ZRNGQRBBXFQASH-UHFFFAOYSA-N	0	0	149.153	0.137	10	30		ACEERN
C[C@H](C=O)[C@H](C)OC=O	238459753	573630667	/nfs/dbraw/zinc/63/06/67/573630667.db2.gz	WKSWOPBTBBHHSI-RITPCOANSA-N	0	0	130.143	0.383	10	30		ACEERN
COC[C@@H](CC#N)c1nonc1OC	259535341	573630702	/nfs/dbraw/zinc/63/07/02/573630702.db2.gz	CAMCAXXQDOIPRY-ZCFIWIBFSA-N	0	0	197.194	0.722	10	30		ACEERN
O=C[C@]12CC=CC[C@@H]1C(=O)C=CC2=O	75579579	573631336	/nfs/dbraw/zinc/63/13/36/573631336.db2.gz	OVRYUJNCIGWKGD-LDYMZIIASA-N	0	0	190.198	0.846	10	30		ACEERN
Cc1cc(C#N)c(N)c(=O)[nH]1	82408697	573630922	/nfs/dbraw/zinc/63/09/22/573630922.db2.gz	XCCLIYIDLKZHJH-UHFFFAOYSA-N	0	0	149.153	0.137	10	30		ACEERN
C#CC[C@@H](CCc1ccccn1)NN	126682475	573630974	/nfs/dbraw/zinc/63/09/74/573630974.db2.gz	YGFAEGVUMKSIBN-NSHDSACASA-N	0	0	189.262	0.869	10	30		ACEERN
Cc1cn2cc([C@H](N)C#N)nc2[nH]1	259533058	573631117	/nfs/dbraw/zinc/63/11/17/573631117.db2.gz	AITVMYRQDMXZTM-ZCFIWIBFSA-N	0	0	175.195	0.494	10	30		ACEERN
C#CCN(CC)c1ccc(CO)nn1	130630046	573631174	/nfs/dbraw/zinc/63/11/74/573631174.db2.gz	DWFCDSRTLGPZHG-UHFFFAOYSA-N	0	0	191.234	0.428	10	30		ACEERN
C=C(C)c1nnc([C@@H](N)[C@@H](C)O)o1	238460090	573633027	/nfs/dbraw/zinc/63/30/27/573633027.db2.gz	SZPHXAGUCUJFGC-RITPCOANSA-N	0	0	183.211	0.483	10	30		ACEERN
C=C[C@@H](NC1CN(CC)C1)C(=O)OC	393586125	573633169	/nfs/dbraw/zinc/63/31/69/573633169.db2.gz	AEEIEIDOUZGISA-SECBINFHSA-N	0	0	198.266	0.008	10	30		ACEERN
N#Cc1nccc(N)c1O	260397817	573633226	/nfs/dbraw/zinc/63/32/26/573633226.db2.gz	GPBOMKCVNFZXGO-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
C#CCCOC(=O)C1=CCOCC1	308409721	573633250	/nfs/dbraw/zinc/63/32/50/573633250.db2.gz	NVNLSFDIKPDKRO-UHFFFAOYSA-N	0	0	180.203	0.900	10	30		ACEERN
CN1C(=O)[C@@H](S)Oc2cccnc21	259537966	573633356	/nfs/dbraw/zinc/63/33/56/573633356.db2.gz	QUAVNOYVZCVQBN-MRVPVSSYSA-N	0	0	196.231	0.693	10	30		ACEERN
CC(=O)N1C[C@H](C)C(O)=C(C=O)[C@@H]1C	238459779	573633357	/nfs/dbraw/zinc/63/33/57/573633357.db2.gz	YYDYCEYITJNDJC-ZKWXMUAHSA-N	0	0	197.234	0.257	10	30		ACEERN
C[C@@H](NCC#CCO)c1ccncn1	717516111	573633452	/nfs/dbraw/zinc/63/34/52/573633452.db2.gz	WGFRWSWKWQVATA-SECBINFHSA-N	0	0	191.234	0.123	10	30		ACEERN
C[C@@](O)(C=O)Cc1nccs1	86826896	573633460	/nfs/dbraw/zinc/63/34/60/573633460.db2.gz	NYEXKFUWWPYXKJ-ZETCQYMHSA-N	0	0	171.221	0.636	10	30		ACEERN
C#CC[C@@H](NN)c1cc(C)nn1CC	126694916	573633513	/nfs/dbraw/zinc/63/35/13/573633513.db2.gz	JSNCUQIZJCDNJS-SECBINFHSA-N	0	0	192.266	0.739	10	30		ACEERN
N#C[C@@H](N)[C@@H](O)Cc1ccco1	259535962	573633621	/nfs/dbraw/zinc/63/36/21/573633621.db2.gz	FTVFGULRFZNXPC-SFYZADRCSA-N	0	0	166.180	0.034	10	30		ACEERN
CN[C@H](C=O)c1cccnc1	259134085	573633738	/nfs/dbraw/zinc/63/37/38/573633738.db2.gz	BSMOSGADBXTHDT-MRVPVSSYSA-N	0	0	150.181	0.541	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CCC=O)N1C	257834455	573633765	/nfs/dbraw/zinc/63/37/65/573633765.db2.gz	IICYKEIRYTWFRE-VIFPVBQESA-N	0	0	198.266	0.679	10	30		ACEERN
C#CC[C@H](CCc1cccnc1)NN	126699986	573633917	/nfs/dbraw/zinc/63/39/17/573633917.db2.gz	DLHFKNXPGWKHEK-LLVKDONJSA-N	0	0	189.262	0.869	10	30		ACEERN
O=CC(F)(F)[C@@H]1CCCS1(=O)=O	257835063	573633927	/nfs/dbraw/zinc/63/39/27/573633927.db2.gz	KNTHRLJHAYBAGC-YFKPBYRVSA-N	0	0	198.190	0.398	10	30		ACEERN
O=C[C@H](O)Cc1nccs1	86826888	573633941	/nfs/dbraw/zinc/63/39/41/573633941.db2.gz	RESNXIOAJUSLFB-RXMQYKEDSA-N	0	0	157.194	0.245	10	30		ACEERN
C[C@H](NCC#CCO)c1ccncn1	717516113	573633946	/nfs/dbraw/zinc/63/39/46/573633946.db2.gz	WGFRWSWKWQVATA-VIFPVBQESA-N	0	0	191.234	0.123	10	30		ACEERN
CCOC[C@](C#N)(CC)NC(N)=O	238293243	573634165	/nfs/dbraw/zinc/63/41/65/573634165.db2.gz	JPKQXOXBQFTKHQ-MRVPVSSYSA-N	0	0	185.227	0.364	10	30		ACEERN
CC(=O)Sc1cnc(C#N)cn1	306163886	573634092	/nfs/dbraw/zinc/63/40/92/573634092.db2.gz	JVZIMIACRQMFMM-UHFFFAOYSA-N	0	0	179.204	0.987	10	30		ACEERN
Cc1csc(C=NNCCCO)n1	393544863	573634301	/nfs/dbraw/zinc/63/43/01/573634301.db2.gz	GQBYCNIKRMIWPP-UHFFFAOYSA-N	0	0	199.279	0.757	10	30		ACEERN
C[C@@H]1[C@H](O)C(=O)C=CN1C1CC1	238460904	573635249	/nfs/dbraw/zinc/63/52/49/573635249.db2.gz	IUFGAWIXBJUEJM-MUWHJKNJSA-N	0	0	167.208	0.297	10	30		ACEERN
C[C@@]1(C=O)C=C[C@H](O)CC1	238466782	573635273	/nfs/dbraw/zinc/63/52/73/573635273.db2.gz	LOARRZKMKIGTHA-JGVFFNPUSA-N	0	0	140.182	0.903	10	30		ACEERN
C#Cc1cc(C#N)nc(OC)c1	238461190	573635300	/nfs/dbraw/zinc/63/53/00/573635300.db2.gz	QCNAJIOUDVALJL-UHFFFAOYSA-N	0	0	158.160	0.943	10	30		ACEERN
CC1=C[C@@H](O)[C@@H](C)C1=O	238461256	573635334	/nfs/dbraw/zinc/63/53/34/573635334.db2.gz	CFUGYDSQHCOKNG-PHDIDXHHSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@H]1CN(C)C[C@@H](CC#N)C1=O	238461254	573635348	/nfs/dbraw/zinc/63/53/48/573635348.db2.gz	QFOZCESPEZRYDY-JGVFFNPUSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@@H](N)[C@H](O)Cc1ccco1	259535958	573635351	/nfs/dbraw/zinc/63/53/51/573635351.db2.gz	FTVFGULRFZNXPC-HTQZYQBOSA-N	0	0	166.180	0.034	10	30		ACEERN
C=CCN(CC(=O)[O-])[C@@H]1CCC[NH2+]C1	308893776	573635370	/nfs/dbraw/zinc/63/53/70/573635370.db2.gz	YSDNBVYXFHUTHH-SECBINFHSA-N	0	0	198.266	0.311	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CCC=O)N1C	257834454	573635451	/nfs/dbraw/zinc/63/54/51/573635451.db2.gz	IICYKEIRYTWFRE-SECBINFHSA-N	0	0	198.266	0.679	10	30		ACEERN
C=CC[C@@H]1C(=O)NC(=O)[C@H]1C	238461157	573635505	/nfs/dbraw/zinc/63/55/05/573635505.db2.gz	ACDGMLHADNSLCU-WDSKDSINSA-N	0	0	153.181	0.471	10	30		ACEERN
CC1=CC(=O)[C@@H](O)[C@H]1C	238460878	573637123	/nfs/dbraw/zinc/63/71/23/573637123.db2.gz	XDNVKOKXLKAWPN-FSPLSTOPSA-N	0	0	126.155	0.512	10	30		ACEERN
C[Si](C)(C)C#C/C=C\C(N)=O	211975869	573635792	/nfs/dbraw/zinc/63/57/92/573635792.db2.gz	WKXLIAWAQCQHQE-XQRVVYSFSA-N	0	0	167.284	0.909	10	30		ACEERN
CN1C(=O)[C@H](S)Oc2cccnc21	259537972	573635852	/nfs/dbraw/zinc/63/58/52/573635852.db2.gz	QUAVNOYVZCVQBN-QMMMGPOBSA-N	0	0	196.231	0.693	10	30		ACEERN
C=C(C(=O)[O-])[n+]1ccccc1C	238461142	573636729	/nfs/dbraw/zinc/63/67/29/573636729.db2.gz	SKOXHZHOEDZMFQ-UHFFFAOYSA-O	0	0	164.184	0.838	10	30		ACEERN
C=CCN(CC(=O)[O-])[C@H]1CCC[NH2+]C1	308893777	573636784	/nfs/dbraw/zinc/63/67/84/573636784.db2.gz	YSDNBVYXFHUTHH-VIFPVBQESA-N	0	0	198.266	0.311	10	30		ACEERN
[NH3+][C@H](C(=O)[O-])[C@@H](S)C1CCCC1	140991533	573639921	/nfs/dbraw/zinc/63/99/21/573639921.db2.gz	GYQGOPPZLHHZHV-BQBZGAKWSA-N	0	0	189.280	0.887	10	30		ACEERN
C=C[C@@](C)(O)C(=C)CO	238463367	573637053	/nfs/dbraw/zinc/63/70/53/573637053.db2.gz	SESLXPMAYSZWSP-SSDOTTSWSA-N	0	0	128.171	0.472	10	30		ACEERN
N#CCc1nc2nc(N)ccc2[nH]1	86830879	573637059	/nfs/dbraw/zinc/63/70/59/573637059.db2.gz	IHFXIQQDLZZXTO-UHFFFAOYSA-N	0	0	173.179	0.606	10	30		ACEERN
O=CCNc1ccc2[nH]c(=O)[nH]c2c1	258827319	573639976	/nfs/dbraw/zinc/63/99/76/573639976.db2.gz	GTYNWHSVQHLKBT-UHFFFAOYSA-N	0	0	191.190	0.467	10	30		ACEERN
N/C(=N/O)[C@H]1COc2ccccc2C1	83791361	573639994	/nfs/dbraw/zinc/63/99/94/573639994.db2.gz	XWHILZPVJQBNRZ-MRVPVSSYSA-N	0	0	192.218	0.984	10	30		ACEERN
C[C@@H](C#N)[C@@H]1NCCc2c1cnn2C	259538927	573640015	/nfs/dbraw/zinc/64/00/15/573640015.db2.gz	CIHUGRZHZBBIRJ-XVKPBYJWSA-N	0	0	190.250	0.767	10	30		ACEERN
CC(=O)c1c(C)c(C#N)nn1C	75588939	573639388	/nfs/dbraw/zinc/63/93/88/573639388.db2.gz	XZXBCZULDXROPB-UHFFFAOYSA-N	0	0	163.180	0.803	10	30		ACEERN
C[C@@H]1CCCC[C@@]1(O)C#CC(N)=O	238461699	573639463	/nfs/dbraw/zinc/63/94/63/573639463.db2.gz	RCGRJAWKNRYOKH-PSASIEDQSA-N	0	0	181.235	0.416	10	30		ACEERN
C[C@@H](C#N)CN(C)c1nccnc1N	223216803	573639589	/nfs/dbraw/zinc/63/95/89/573639589.db2.gz	DBBGCZZYHGFHMT-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
Cn1cncc1-c1cc(C#N)on1	259536689	573639646	/nfs/dbraw/zinc/63/96/46/573639646.db2.gz	URIPVFRWLGPGBH-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
C[C@@H]1C(=O)O[C@H]1CCCC=O	238461553	573639664	/nfs/dbraw/zinc/63/96/64/573639664.db2.gz	XWNRYNMRETUPAM-BQBZGAKWSA-N	0	0	156.181	0.917	10	30		ACEERN
C[C@@](O)(C#Cc1ccccc1)C(N)=O	238461654	573640064	/nfs/dbraw/zinc/64/00/64/573640064.db2.gz	KYEMJBLVMJZBRZ-LLVKDONJSA-N	0	0	189.214	0.274	10	30		ACEERN
C[C@@H](O)[C@H](O)CCCC=O	238463991	573644467	/nfs/dbraw/zinc/64/44/67/573644467.db2.gz	FQFGVHQAQPGPFV-RNFRBKRXSA-N	0	0	146.186	0.097	10	30		ACEERN
CSCCC=NN=c1ccn(C)[nH]1	393545470	573639886	/nfs/dbraw/zinc/63/98/86/573639886.db2.gz	RLORPMQOGXSHDI-UHFFFAOYSA-N	0	0	198.295	0.993	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)NC[C@H]1CCCO1	126705347	573639916	/nfs/dbraw/zinc/63/99/16/573639916.db2.gz	BNKIRQWEOORTSM-RKDXNWHRSA-N	0	0	198.266	0.185	10	30		ACEERN
N#C[C@@H]1Cc2cccnc2O1	82408983	573642784	/nfs/dbraw/zinc/64/27/84/573642784.db2.gz	PVUDVSHOICXYLY-ZETCQYMHSA-N	0	0	146.149	0.909	10	30		ACEERN
[NH3+][C@H](C(=O)[O-])[C@H](S)C1CCCC1	140991733	573640884	/nfs/dbraw/zinc/64/08/84/573640884.db2.gz	GYQGOPPZLHHZHV-NKWVEPMBSA-N	0	0	189.280	0.887	10	30		ACEERN
N#Cc1ccncc1-n1cnc(N)n1	135898447	573641030	/nfs/dbraw/zinc/64/10/30/573641030.db2.gz	IDHNVBWBEFKXJI-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C[C@H](CC#N)Nc1ccn(CCO)n1	308652602	573641137	/nfs/dbraw/zinc/64/11/37/573641137.db2.gz	LROQDPDLEQHRFZ-MRVPVSSYSA-N	0	0	194.238	0.589	10	30		ACEERN
N#Cc1ccc(N2CC(O)C2)s1	260402405	573641160	/nfs/dbraw/zinc/64/11/60/573641160.db2.gz	DKTYTFNOARHVRU-UHFFFAOYSA-N	0	0	180.232	0.801	10	30		ACEERN
C#C[C@@](C)(O)c1ccnnc1	238461449	573641217	/nfs/dbraw/zinc/64/12/17/573641217.db2.gz	UQEWEOUICDWVRP-MRVPVSSYSA-N	0	0	148.165	0.317	10	30		ACEERN
C[C@H](C#N)[C@@H]1NCCc2c1cnn2C	259538924	573641288	/nfs/dbraw/zinc/64/12/88/573641288.db2.gz	CIHUGRZHZBBIRJ-XCBNKYQSSA-N	0	0	190.250	0.767	10	30		ACEERN
NC(N)=NC(=O)c1ccc(F)c(F)c1	96746352	573641371	/nfs/dbraw/zinc/64/13/71/573641371.db2.gz	NVRAWYPCJZTLKV-UHFFFAOYSA-N	0	0	199.160	0.378	10	30		ACEERN
C#CCC(CO)(CO)C[C@H]1CCCO1	238690412	573641365	/nfs/dbraw/zinc/64/13/65/573641365.db2.gz	TVFDKCYIWWUURB-SNVBAGLBSA-N	0	0	198.262	0.550	10	30		ACEERN
C[C@H](C#N)[C@H]1NCCc2c1cnn2C	259538920	573641395	/nfs/dbraw/zinc/64/13/95/573641395.db2.gz	CIHUGRZHZBBIRJ-GMSGAONNSA-N	0	0	190.250	0.767	10	30		ACEERN
C[C@]1(O)C[C@@H]2COCC[C@@H]2[C@@H]1C=O	238461624	573641428	/nfs/dbraw/zinc/64/14/28/573641428.db2.gz	PCKNKQRPYJMOFX-KATARQTJSA-N	0	0	184.235	0.609	10	30		ACEERN
C[C@]1(O)C[C@H](O)[C@@H]2C1=CCC[C@@H]2C=O	238461685	573641446	/nfs/dbraw/zinc/64/14/46/573641446.db2.gz	HYMGBZRIQDDIFX-PXIYARARSA-N	0	0	196.246	0.654	10	30		ACEERN
CC(C)(C#N)Cn1cncn1	260403140	573641452	/nfs/dbraw/zinc/64/14/52/573641452.db2.gz	BTDUXNHCSIWAAD-UHFFFAOYSA-N	0	0	150.185	0.828	10	30		ACEERN
CC(=O)OCO[C@@H](C)C=O	238461708	573641494	/nfs/dbraw/zinc/64/14/94/573641494.db2.gz	RXISNTHTHSZUCI-YFKPBYRVSA-N	0	0	146.142	0.111	10	30		ACEERN
C=C[C@]1(C)O[C@H]1CO	223211245	573641537	/nfs/dbraw/zinc/64/15/37/573641537.db2.gz	IQUCEYDYYREXHI-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
C[C@@H]1[C@H](O)CC2=CC(=O)C[C@@H]21	238461405	573641545	/nfs/dbraw/zinc/64/15/45/573641545.db2.gz	WJHJMJPJUBEOBW-LQQYEPNUSA-N	0	0	152.193	0.903	10	30		ACEERN
NC(N)=NC(=O)c1ccc(F)cc1F	96746395	573641581	/nfs/dbraw/zinc/64/15/81/573641581.db2.gz	UWNYDCMNWYRMHE-UHFFFAOYSA-N	0	0	199.160	0.378	10	30		ACEERN
C[C@H]1C[C@@H]2CC(=O)C=CN2CO1	238461843	573641684	/nfs/dbraw/zinc/64/16/84/573641684.db2.gz	LBYKCZKCAMWORF-JGVFFNPUSA-N	0	0	167.208	0.910	10	30		ACEERN
CCC(CC)C(=O)N=C(N)N	96746278	573641763	/nfs/dbraw/zinc/64/17/63/573641763.db2.gz	CFRDZOGLHTYNCI-UHFFFAOYSA-N	0	0	157.217	0.223	10	30		ACEERN
CC[C@](C)(C#N)N1CCN(C)CC1	83804640	573641784	/nfs/dbraw/zinc/64/17/84/573641784.db2.gz	XVEBDWPRFTXDKR-SNVBAGLBSA-N	0	0	181.283	0.926	10	30		ACEERN
C=C[C@H](O)[C@](C)(O)C=C	238463487	573642840	/nfs/dbraw/zinc/64/28/40/573642840.db2.gz	GZVPPOYOZBDTCD-NKWVEPMBSA-N	0	0	128.171	0.470	10	30		ACEERN
NC(N)=NC(=O)c1ccnc(Cl)c1	96746391	573641848	/nfs/dbraw/zinc/64/18/48/573641848.db2.gz	OPWJQDKNKOIEST-UHFFFAOYSA-N	0	0	198.613	0.149	10	30		ACEERN
COC(=O)c1c(O)cc(C#N)cc1O	307109770	573641912	/nfs/dbraw/zinc/64/19/12/573641912.db2.gz	KMMYJOYESLRFCS-UHFFFAOYSA-N	0	0	193.158	0.756	10	30		ACEERN
CO[C@H]1CCN([C@H](C)C#N)C1	300042064	573641981	/nfs/dbraw/zinc/64/19/81/573641981.db2.gz	MWYPWHUIRVWWDK-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
CN1CCN([C@](C)(C#N)C2CC2)CC1	83804625	573642080	/nfs/dbraw/zinc/64/20/80/573642080.db2.gz	UPLPIBSYVDFZPE-LLVKDONJSA-N	0	0	193.294	0.926	10	30		ACEERN
C=CCON(C)C(=O)CC(C)=O	238296627	573642165	/nfs/dbraw/zinc/64/21/65/573642165.db2.gz	SKBSNAUFRMBOBO-UHFFFAOYSA-N	0	0	171.196	0.542	10	30		ACEERN
Cc1noc(C#N)c1-c1nncn1C	259536704	573642212	/nfs/dbraw/zinc/64/22/12/573642212.db2.gz	URQBADSNTJDOPH-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
C#CC[C@H](C[C@H](C)COC)NN	126724497	573642346	/nfs/dbraw/zinc/64/23/46/573642346.db2.gz	IEHSGRSUJRXAOP-DTWKUNHWSA-N	0	0	170.256	0.514	10	30		ACEERN
Cc1ccccc1C(=O)N=C(N)N	96746283	573642477	/nfs/dbraw/zinc/64/24/77/573642477.db2.gz	MMBMPFUCCZNGOZ-UHFFFAOYSA-N	0	0	177.207	0.409	10	30		ACEERN
C=CCNC(=O)n1ccc(C)n1	238463830	573642589	/nfs/dbraw/zinc/64/25/89/573642589.db2.gz	CIGWMIXZVOXECE-UHFFFAOYSA-N	0	0	165.196	0.935	10	30		ACEERN
C=CCNC(=O)N[C@H](C)C[C@@H](C)O	393545569	573642598	/nfs/dbraw/zinc/64/25/98/573642598.db2.gz	DZZCCYYKFJRXIH-HTQZYQBOSA-N	0	0	186.255	0.631	10	30		ACEERN
CC1=CC(=O)[C@@H](C(N)=O)[C@@H](C)C1	238463989	573642750	/nfs/dbraw/zinc/64/27/50/573642750.db2.gz	BXGPEDCRTWPDJK-XPUUQOCRSA-N	0	0	167.208	0.643	10	30		ACEERN
NC(=[NH2+])NC([O-])=Cc1cccs1	96746300	573642706	/nfs/dbraw/zinc/64/27/06/573642706.db2.gz	OFZBSSCEVXHMAM-UHFFFAOYSA-N	0	0	183.236	0.091	10	30		ACEERN
CN1CCN([C@@H](C#N)C2CC2)CC1	83804634	573642708	/nfs/dbraw/zinc/64/27/08/573642708.db2.gz	YRRDAGWBWJAUKI-JTQLQIEISA-N	0	0	179.267	0.536	10	30		ACEERN
COCC/C(C)=N\O	213164272	573642737	/nfs/dbraw/zinc/64/27/37/573642737.db2.gz	QWLOJVBAKLZGIH-WAYWQWQTSA-N	0	0	117.148	0.873	10	30		ACEERN
CC[C@@](C#N)(NC=O)C(=O)OC(C)C	238297468	573644443	/nfs/dbraw/zinc/64/44/43/573644443.db2.gz	RJHCPJVIPMWDJI-VIFPVBQESA-N	0	0	198.222	0.356	10	30		ACEERN
Cc1nc(-c2nc(C#N)c(C)[nH]2)no1	259540914	573644520	/nfs/dbraw/zinc/64/45/20/573644520.db2.gz	VAKIBXHMONSKQR-UHFFFAOYSA-N	0	0	189.178	0.948	10	30		ACEERN
C#CCN(C)C(=O)CCOCCC	130679392	573644394	/nfs/dbraw/zinc/64/43/94/573644394.db2.gz	HGOKKENTLVCPBI-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
COC[C@@](C)(C#N)N1CCN(C)CC1	83804629	573643689	/nfs/dbraw/zinc/64/36/89/573643689.db2.gz	RUARDZZZCKJNBB-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
N#CCNC(=O)CNCc1ccoc1	130675151	573643935	/nfs/dbraw/zinc/64/39/35/573643935.db2.gz	HJUVDQBISZVOHR-UHFFFAOYSA-N	0	0	193.206	0.009	10	30		ACEERN
C=C(Cl)C[C@@](C)(O)C(=O)CO	238464036	573643970	/nfs/dbraw/zinc/64/39/70/573643970.db2.gz	HSXOVSNBSWNBCD-SSDOTTSWSA-N	0	0	178.615	0.441	10	30		ACEERN
[N-]=[N+]=Nc1nccn1C=O	149525918	573643977	/nfs/dbraw/zinc/64/39/77/573643977.db2.gz	VYOTZTJNPSAKTE-UHFFFAOYSA-N	0	0	137.102	0.863	10	30		ACEERN
COC[C@](C)(C#N)N1CCN(C)CC1	83804628	573644425	/nfs/dbraw/zinc/64/44/25/573644425.db2.gz	RUARDZZZCKJNBB-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
CC(C)[C@H]1NC(=O)N([C@H](C)C#N)C1=O	259540576	573644338	/nfs/dbraw/zinc/64/43/38/573644338.db2.gz	CMONMNKCEFUSJI-RNFRBKRXSA-N	0	0	195.222	0.475	10	30		ACEERN
N#CC1(C(=O)N2CCCC2)COC1	258834907	573644537	/nfs/dbraw/zinc/64/45/37/573644537.db2.gz	WEONKJQUIYQCKN-UHFFFAOYSA-N	0	0	180.207	0.149	10	30		ACEERN
CN(C)N=Cc1cccnc1	263603876	573644483	/nfs/dbraw/zinc/64/44/83/573644483.db2.gz	NZYKDXOVAADJHS-UHFFFAOYSA-N	0	0	149.197	0.977	10	30		ACEERN
CC(C)[C@H]1CN(CCC#N)C(=O)N1	259539520	573644551	/nfs/dbraw/zinc/64/45/51/573644551.db2.gz	SRJSPLAMJGCWAN-MRVPVSSYSA-N	0	0	181.239	0.950	10	30		ACEERN
CN1CCN(C2(C#N)CCC2)CC1	83804601	573644617	/nfs/dbraw/zinc/64/46/17/573644617.db2.gz	OVDCGSAGJOCKAY-UHFFFAOYSA-N	0	0	179.267	0.680	10	30		ACEERN
COc1nn(C)c2c1CNC[C@H]2C#N	259540677	573644645	/nfs/dbraw/zinc/64/46/45/573644645.db2.gz	CNFOTNXVDKNIDS-ZCFIWIBFSA-N	0	0	192.222	0.139	10	30		ACEERN
C#C[C@H](CC)NC(=O)Cn1ccnc1	308653863	573644876	/nfs/dbraw/zinc/64/48/76/573644876.db2.gz	MEXNAIYOXZEKAR-SECBINFHSA-N	0	0	191.234	0.411	10	30		ACEERN
CC[C@H](OCC(F)F)/C(N)=N/O	130656460	573644886	/nfs/dbraw/zinc/64/48/86/573644886.db2.gz	MFVRBGHCNJXITC-BYPYZUCNSA-N	0	0	182.170	0.793	10	30		ACEERN
Cc1c(C[C@@H](N)C#N)cnn1C	259616579	573644896	/nfs/dbraw/zinc/64/48/96/573644896.db2.gz	HSBYKPDRYIQKDD-MRVPVSSYSA-N	0	0	164.212	0.122	10	30		ACEERN
CC[C@@](C)(C#N)N1CCN(C)CC1	83804638	573645005	/nfs/dbraw/zinc/64/50/05/573645005.db2.gz	XVEBDWPRFTXDKR-JTQLQIEISA-N	0	0	181.283	0.926	10	30		ACEERN
CC(=O)N(O)Cc1cn2ccoc2n1	96865890	573645070	/nfs/dbraw/zinc/64/50/70/573645070.db2.gz	NNBRGQODDANXQU-UHFFFAOYSA-N	0	0	195.178	0.665	10	30		ACEERN
C[C@H]1[C@H](C#N)CCN1CC[NH+](C)C	259150300	573645099	/nfs/dbraw/zinc/64/50/99/573645099.db2.gz	FGRLBSODNGFZTH-UWVGGRQHSA-N	0	0	181.283	0.782	10	30		ACEERN
C=C[C@](C)(O)CC#CCO	238463927	573645146	/nfs/dbraw/zinc/64/51/46/573645146.db2.gz	CAFLQDQCDGINFH-QMMMGPOBSA-N	0	0	140.182	0.309	10	30		ACEERN
C#C[C@@H](CC)NC(=O)Cn1ccnc1	308653864	573645263	/nfs/dbraw/zinc/64/52/63/573645263.db2.gz	MEXNAIYOXZEKAR-VIFPVBQESA-N	0	0	191.234	0.411	10	30		ACEERN
Cc1c(C[C@H](N)C#N)cnn1C	259616583	573645230	/nfs/dbraw/zinc/64/52/30/573645230.db2.gz	HSBYKPDRYIQKDD-QMMMGPOBSA-N	0	0	164.212	0.122	10	30		ACEERN
C[C@H]1C[C@]1(C)C(=O)NCC#CCO	717518018	573645285	/nfs/dbraw/zinc/64/52/85/573645285.db2.gz	MTGNLISXTWUJPF-WPRPVWTQSA-N	0	0	181.235	0.144	10	30		ACEERN
CC(C)[C@@H]1CN(CCC#N)C(=O)N1	259539522	573645296	/nfs/dbraw/zinc/64/52/96/573645296.db2.gz	SRJSPLAMJGCWAN-QMMMGPOBSA-N	0	0	181.239	0.950	10	30		ACEERN
Cc1[n-]c(=O)n(CC[NH+](C)C)c1C#N	259540704	573645314	/nfs/dbraw/zinc/64/53/14/573645314.db2.gz	CNIYZDRUIJUECY-UHFFFAOYSA-N	0	0	194.238	0.330	10	30		ACEERN
C[C@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1	238463965	573645408	/nfs/dbraw/zinc/64/54/08/573645408.db2.gz	DRMLWTUWZSZGIB-RRKCRQDMSA-N	0	0	198.218	0.905	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)N(C)CCCF	716751566	573645475	/nfs/dbraw/zinc/64/54/75/573645475.db2.gz	ARGLLOJJGSGDOZ-QMMMGPOBSA-N	0	0	186.230	0.155	10	30		ACEERN
CN1CCN([C@H](C#N)C2CC2)CC1	83804636	573645496	/nfs/dbraw/zinc/64/54/96/573645496.db2.gz	YRRDAGWBWJAUKI-SNVBAGLBSA-N	0	0	179.267	0.536	10	30		ACEERN
C=CCNC(=O)C1(CO)CC1	258854150	573646702	/nfs/dbraw/zinc/64/67/02/573646702.db2.gz	XXKPSVZFLGLIJG-UHFFFAOYSA-N	0	0	155.197	0.061	10	30		ACEERN
COc1cc(C#N)c(N)cc1O	238463485	573645632	/nfs/dbraw/zinc/64/56/32/573645632.db2.gz	CXJQBVCWHMGOCI-UHFFFAOYSA-N	0	0	164.164	0.855	10	30		ACEERN
C[C@@H]1[C@H](C#N)CCN1CC[NH+](C)C	259150304	573645671	/nfs/dbraw/zinc/64/56/71/573645671.db2.gz	FGRLBSODNGFZTH-ZJUUUORDSA-N	0	0	181.283	0.782	10	30		ACEERN
CC1=CC(=O)[C@H](C(N)=O)[C@@H](C)C1	238463926	573645683	/nfs/dbraw/zinc/64/56/83/573645683.db2.gz	BXGPEDCRTWPDJK-POYBYMJQSA-N	0	0	167.208	0.643	10	30		ACEERN
CC(C)[C@@H]1NC(=O)N([C@H](C)C#N)C1=O	259540579	573645788	/nfs/dbraw/zinc/64/57/88/573645788.db2.gz	CMONMNKCEFUSJI-RQJHMYQMSA-N	0	0	195.222	0.475	10	30		ACEERN
N/C(CCCOCC(F)F)=N\O	130656232	573645872	/nfs/dbraw/zinc/64/58/72/573645872.db2.gz	DKKJNWMBLHLWQW-UHFFFAOYSA-N	0	0	182.170	0.795	10	30		ACEERN
Cc1[nH]c(-c2cn(C)cn2)nc1C#N	259541013	573645979	/nfs/dbraw/zinc/64/59/79/573645979.db2.gz	VDGMLWJDAXIBAT-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
C[C@H]1OCC[C@@H]1CNC(=O)CC#N	235628292	573646011	/nfs/dbraw/zinc/64/60/11/573646011.db2.gz	MSQIAUMDELRJJU-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)C1=C(O)C(=O)OC1=C(C)C	259152532	573646063	/nfs/dbraw/zinc/64/60/63/573646063.db2.gz	UUAJZYWUGAIXGX-UHFFFAOYSA-N	0	0	198.174	0.195	10	30		ACEERN
ON=Cc1cnccn1	263606054	573646117	/nfs/dbraw/zinc/64/61/17/573646117.db2.gz	QLJFXMXNUSEADW-UHFFFAOYSA-N	0	0	123.115	0.285	10	30		ACEERN
C=C[C@@H](O)[C@](C)(O)C=C	238463566	573646121	/nfs/dbraw/zinc/64/61/21/573646121.db2.gz	GZVPPOYOZBDTCD-RNFRBKRXSA-N	0	0	128.171	0.470	10	30		ACEERN
C[C@@H](CN1CCCC1=O)NCCC#N	308654127	573646253	/nfs/dbraw/zinc/64/62/53/573646253.db2.gz	MWPZKANJUIRDIR-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CC(C)[C@@H]1NC(=O)N([C@@H](C)C#N)C1=O	259540570	573646274	/nfs/dbraw/zinc/64/62/74/573646274.db2.gz	CMONMNKCEFUSJI-BQBZGAKWSA-N	0	0	195.222	0.475	10	30		ACEERN
C=C(C)CC[NH2+]CCOCC(=O)[O-]	393546156	573646297	/nfs/dbraw/zinc/64/62/97/573646297.db2.gz	GSMKHDAVCDLMKX-UHFFFAOYSA-N	0	0	187.239	0.643	10	30		ACEERN
CC[C@@H](OCC(F)F)/C(N)=N/O	130656639	573646328	/nfs/dbraw/zinc/64/63/28/573646328.db2.gz	MFVRBGHCNJXITC-SCSAIBSYSA-N	0	0	182.170	0.793	10	30		ACEERN
CN1CCN([C@@](C)(C#N)C2CC2)CC1	83804626	573646395	/nfs/dbraw/zinc/64/63/95/573646395.db2.gz	UPLPIBSYVDFZPE-NSHDSACASA-N	0	0	193.294	0.926	10	30		ACEERN
C=CCN(C)C(=O)c1nnsc1N	308653691	573646534	/nfs/dbraw/zinc/64/65/34/573646534.db2.gz	MNPXOCSYPAAPCQ-UHFFFAOYSA-N	0	0	198.251	0.378	10	30		ACEERN
C#CC[C@@H](NN)c1snnc1CC	126714209	573646560	/nfs/dbraw/zinc/64/65/60/573646560.db2.gz	SMNWWIWDYDFXKM-SSDOTTSWSA-N	0	0	196.279	0.628	10	30		ACEERN
N#Cc1c[nH]c(=O)c2nccnc12	259539881	573646978	/nfs/dbraw/zinc/64/69/78/573646978.db2.gz	GDNHVEVMDUQLLV-UHFFFAOYSA-N	0	0	172.147	0.602	10	30		ACEERN
Cc1ccc(S(=O)(=O)CC=O)cc1	75600591	573646610	/nfs/dbraw/zinc/64/66/10/573646610.db2.gz	ZUXWOUUBOVROPH-UHFFFAOYSA-N	0	0	198.243	0.968	10	30		ACEERN
C[C@@H]1C[C@]1(C)C(=O)NCC#CCO	717518016	573646883	/nfs/dbraw/zinc/64/68/83/573646883.db2.gz	MTGNLISXTWUJPF-SCZZXKLOSA-N	0	0	181.235	0.144	10	30		ACEERN
N/C(CCOCC(F)F)=N\O	130654937	573647053	/nfs/dbraw/zinc/64/70/53/573647053.db2.gz	WEODIZAIIFUQFY-UHFFFAOYSA-N	0	0	168.143	0.405	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H]1OC	690049033	573648015	/nfs/dbraw/zinc/64/80/15/573648015.db2.gz	RNYAUNDJMNBVBM-SFYZADRCSA-N	0	0	167.208	0.113	10	30		ACEERN
C#CCNCc1nnc(C(C)C)n1C	308655109	573648017	/nfs/dbraw/zinc/64/80/17/573648017.db2.gz	NQTURJGEOVUWFI-UHFFFAOYSA-N	0	0	192.266	0.661	10	30		ACEERN
Cc1cn(CC#N)c(=O)[nH]1	82410828	573648122	/nfs/dbraw/zinc/64/81/22/573648122.db2.gz	HSVZIEBENJKMSJ-UHFFFAOYSA-N	0	0	137.142	0.008	10	30		ACEERN
CC(=O)N(O)Cc1cn2ccnc2o1	96865891	573648139	/nfs/dbraw/zinc/64/81/39/573648139.db2.gz	BQRAZZRSFMEENH-UHFFFAOYSA-N	0	0	195.178	0.665	10	30		ACEERN
CCc1nncnc1C#N	82410930	573648188	/nfs/dbraw/zinc/64/81/88/573648188.db2.gz	KMRTUKLKSCSDGO-UHFFFAOYSA-N	0	0	134.142	0.306	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@H]1OC	690049026	573648252	/nfs/dbraw/zinc/64/82/52/573648252.db2.gz	RNYAUNDJMNBVBM-JGVFFNPUSA-N	0	0	167.208	0.113	10	30		ACEERN
C=C1C[C@](C)(C=O)[C@@H](C=O)C[C@@H]1O	238466029	573648262	/nfs/dbraw/zinc/64/82/62/573648262.db2.gz	VENPVHIWRAVOQM-KXUCPTDWSA-N	0	0	182.219	0.718	10	30		ACEERN
C#CC[C@H](C[C@@H](C)COC)NN	126724750	573648305	/nfs/dbraw/zinc/64/83/05/573648305.db2.gz	IEHSGRSUJRXAOP-RKDXNWHRSA-N	0	0	170.256	0.514	10	30		ACEERN
C[C@H]1C[C@@]1(C)C(=O)NCC#CCO	717518017	573648310	/nfs/dbraw/zinc/64/83/10/573648310.db2.gz	MTGNLISXTWUJPF-WCBMZHEXSA-N	0	0	181.235	0.144	10	30		ACEERN
CC1=C[C@@H](O)[C@H](C)C1=O	238465656	573648421	/nfs/dbraw/zinc/64/84/21/573648421.db2.gz	CFUGYDSQHCOKNG-NTSWFWBYSA-N	0	0	126.155	0.512	10	30		ACEERN
C=C[C@@]1(C)O[C@H](O)CC1=O	238465766	573650444	/nfs/dbraw/zinc/65/04/44/573650444.db2.gz	JNKOIJVUIHMTEW-NKWVEPMBSA-N	0	0	142.154	0.239	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H]1OC	690049017	573649411	/nfs/dbraw/zinc/64/94/11/573649411.db2.gz	RNYAUNDJMNBVBM-HTQZYQBOSA-N	0	0	167.208	0.113	10	30		ACEERN
C[C@H]1[C@@H](C#N)CCN1CC[NH+](C)C	259150302	573649538	/nfs/dbraw/zinc/64/95/38/573649538.db2.gz	FGRLBSODNGFZTH-VHSXEESVSA-N	0	0	181.283	0.782	10	30		ACEERN
Cc1[nH]c(-c2nccn2C)nc1C#N	259540895	573649635	/nfs/dbraw/zinc/64/96/35/573649635.db2.gz	VAAATPOXMHQIDW-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
Cc1ncc(C=O)c(NC=N)n1	238466573	573649740	/nfs/dbraw/zinc/64/97/40/573649740.db2.gz	WWVGDBHCWYUBTD-UHFFFAOYSA-N	0	0	164.168	0.216	10	30		ACEERN
N#Cc1sc2[nH]cnc(=O)c2c1N	259540600	573649784	/nfs/dbraw/zinc/64/97/84/573649784.db2.gz	CMSJBMWQBOOITO-UHFFFAOYSA-N	0	0	192.203	0.851	10	30		ACEERN
C[C@@H]1[C@H]2CC[C@@H](CC=O)N1C(=O)O2	238466082	573649849	/nfs/dbraw/zinc/64/98/49/573649849.db2.gz	XXHPDVGWKKBRHL-GJMOJQLCSA-N	0	0	183.207	0.947	10	30		ACEERN
CCN[C@@H](C#N)Cn1cc(C#N)cn1	308658016	573649917	/nfs/dbraw/zinc/64/99/17/573649917.db2.gz	OGUUUDSBFHCBBX-VIFPVBQESA-N	0	0	189.222	0.256	10	30		ACEERN
C=C1C[C@H]([NH3+])[C@@H](C(=O)[O-])[C@@H]1C	238457860	573650194	/nfs/dbraw/zinc/65/01/94/573650194.db2.gz	XQDFUWDHNCCPNU-VQVTYTSYSA-N	0	0	155.197	0.611	10	30		ACEERN
C[C@]12C=CC(=O)C[C@@H]1CC(=O)O2	238457779	573650326	/nfs/dbraw/zinc/65/03/26/573650326.db2.gz	STFAFDHUPACOLJ-MUWHJKNJSA-N	0	0	166.176	0.837	10	30		ACEERN
C[C@]12C=CC(=O)C[C@H]1CC(=O)O2	238457728	573650702	/nfs/dbraw/zinc/65/07/02/573650702.db2.gz	STFAFDHUPACOLJ-RCOVLWMOSA-N	0	0	166.176	0.837	10	30		ACEERN
CC(=O)C1=C(N)C[C@H](C)O[C@H]1C	238465661	573650743	/nfs/dbraw/zinc/65/07/43/573650743.db2.gz	ZSLDXDVUEPQWKO-FSPLSTOPSA-N	0	0	169.224	0.986	10	30		ACEERN
N#C[C@H](N)Cc1cn2ccsc2n1	259542522	573650787	/nfs/dbraw/zinc/65/07/87/573650787.db2.gz	CSLCZXZRKGTJLD-ZCFIWIBFSA-N	0	0	192.247	0.789	10	30		ACEERN
CN(CCC#N)C(=O)Cc1ncco1	259543589	573650923	/nfs/dbraw/zinc/65/09/23/573650923.db2.gz	AEFLCRPTJVOZNL-UHFFFAOYSA-N	0	0	193.206	0.589	10	30		ACEERN
N#CC(=O)NCc1ccncc1	258843849	573650953	/nfs/dbraw/zinc/65/09/53/573650953.db2.gz	XBRHZIYPCYGSEH-UHFFFAOYSA-N	0	0	161.164	0.221	10	30		ACEERN
C[C@]1(C=O)CCC[C@@H]1O	238466591	573651071	/nfs/dbraw/zinc/65/10/71/573651071.db2.gz	JQLLRJHYOBYTLY-NKWVEPMBSA-N	0	0	128.171	0.736	10	30		ACEERN
N#C[C@H](N)Cc1cn2ccnc2s1	259542568	573651305	/nfs/dbraw/zinc/65/13/05/573651305.db2.gz	CTBCAKZOXUGYGK-ZCFIWIBFSA-N	0	0	192.247	0.789	10	30		ACEERN
N#C[C@@H](N)Cc1cn2ccnc2s1	259542564	573651169	/nfs/dbraw/zinc/65/11/69/573651169.db2.gz	CTBCAKZOXUGYGK-LURJTMIESA-N	0	0	192.247	0.789	10	30		ACEERN
C=C[C@@]1(C)O[C@@H](O)CC1=O	238465745	573652233	/nfs/dbraw/zinc/65/22/33/573652233.db2.gz	JNKOIJVUIHMTEW-RNFRBKRXSA-N	0	0	142.154	0.239	10	30		ACEERN
C[C@]1(C=O)CC=C[C@@H](O)C1	238466180	573652215	/nfs/dbraw/zinc/65/22/15/573652215.db2.gz	QDCRSBBAZGJXCG-SFYZADRCSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H](CC1(C)OCCO1)[C@H](C#N)CO	238465850	573652483	/nfs/dbraw/zinc/65/24/83/573652483.db2.gz	VNHRCBLCSQHCFG-RKDXNWHRSA-N	0	0	199.250	0.908	10	30		ACEERN
C[C@]1(C=O)CC=C[C@H](O)C1	238466194	573652496	/nfs/dbraw/zinc/65/24/96/573652496.db2.gz	QDCRSBBAZGJXCG-YUMQZZPRSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CCCC[C@@H]1NC(=O)[C@@H]1C	238457790	573652508	/nfs/dbraw/zinc/65/25/08/573652508.db2.gz	VLVREGITBRQPKL-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@@H](C#N)NN1CCCCC1	96868477	573652550	/nfs/dbraw/zinc/65/25/50/573652550.db2.gz	ZRNDAGPFUZJKPZ-QMMMGPOBSA-N	0	0	153.229	0.889	10	30		ACEERN
N#CCNN1CCCCC1	96868739	573652577	/nfs/dbraw/zinc/65/25/77/573652577.db2.gz	VNSVRXVQLGHJLL-UHFFFAOYSA-N	0	0	139.202	0.500	10	30		ACEERN
C[C@]1(C=O)CCC(=O)O1	238466294	573652742	/nfs/dbraw/zinc/65/27/42/573652742.db2.gz	VUEWHDMKQBVVBC-ZCFIWIBFSA-N	0	0	128.127	0.281	10	30		ACEERN
C[C@H](C#N)NN1CCCCC1	96868478	573653743	/nfs/dbraw/zinc/65/37/43/573653743.db2.gz	ZRNDAGPFUZJKPZ-MRVPVSSYSA-N	0	0	153.229	0.889	10	30		ACEERN
O=C[C@]1(O)CCc2c(O)cccc2C1	257841648	573653826	/nfs/dbraw/zinc/65/38/26/573653826.db2.gz	MIPVKRXKDBZGAP-NSHDSACASA-N	0	0	192.214	0.811	10	30		ACEERN
C[C@@H]1/C(=N/O)N/C(=N/O)[C@H]1C	238458170	573653951	/nfs/dbraw/zinc/65/39/51/573653951.db2.gz	RNCVTCSFICGWDQ-IMJSIDKUSA-N	0	0	157.173	0.437	10	30		ACEERN
N#CC(=O)NCc1cccnc1	258840741	573654470	/nfs/dbraw/zinc/65/44/70/573654470.db2.gz	WUPAZQZPFLZTEQ-UHFFFAOYSA-N	0	0	161.164	0.221	10	30		ACEERN
O=C[C@@]1(O)CCc2c(O)cccc2C1	257841646	573654475	/nfs/dbraw/zinc/65/44/75/573654475.db2.gz	MIPVKRXKDBZGAP-LLVKDONJSA-N	0	0	192.214	0.811	10	30		ACEERN
Nc1ccc2c(c1)CC(=O)N2CC=O	258842477	573654506	/nfs/dbraw/zinc/65/45/06/573654506.db2.gz	IEXCSNVZCYEGQX-UHFFFAOYSA-N	0	0	190.202	0.357	10	30		ACEERN
C[N@@H+](CC=O)CCC1CCOCC1	258848001	573658084	/nfs/dbraw/zinc/65/80/84/573658084.db2.gz	IRFZWBWDXOWGBP-UHFFFAOYSA-N	0	0	185.267	0.934	10	30		ACEERN
C[C@H](O)[C@@H](O)CCCC=O	238471349	573659869	/nfs/dbraw/zinc/65/98/69/573659869.db2.gz	FQFGVHQAQPGPFV-BQBZGAKWSA-N	0	0	146.186	0.097	10	30		ACEERN
N#CCC[C@@H]1C[C@@H]1O	259543991	573659935	/nfs/dbraw/zinc/65/99/35/573659935.db2.gz	GPZFVEPOBFLVFU-RITPCOANSA-N	0	0	111.144	0.671	10	30		ACEERN
C[C@]1(CC=O)CCOC1=O	238471721	573659958	/nfs/dbraw/zinc/65/99/58/573659958.db2.gz	BBCMQVIYLQWAKY-ZETCQYMHSA-N	0	0	142.154	0.529	10	30		ACEERN
C[C@H](CCC#N)[C@@H]1NC(=O)NC1=O	238471375	573660034	/nfs/dbraw/zinc/66/00/34/573660034.db2.gz	KJKDGAQVCZGZHO-RITPCOANSA-N	0	0	181.195	0.134	10	30		ACEERN
C=C[C@@H](O)c1ccncn1	83813663	573660064	/nfs/dbraw/zinc/66/00/64/573660064.db2.gz	QNKNMJQTCHRNGD-SSDOTTSWSA-N	0	0	136.154	0.696	10	30		ACEERN
C=CC(C)(C)[C@H]1NC(=O)[C@H]1[C@@H](C)O	238471758	573660253	/nfs/dbraw/zinc/66/02/53/573660253.db2.gz	MIRDLYAZQCJZPZ-CSMHCCOUSA-N	0	0	183.251	0.694	10	30		ACEERN
C[C@H]1NC2=C(C[C@H]1O)C(=O)CCC2	238471888	573660271	/nfs/dbraw/zinc/66/02/71/573660271.db2.gz	LBYOYVKCUFCKFY-LHLIQPBNSA-N	0	0	181.235	0.736	10	30		ACEERN
Cc1cc(=O)n2c(c1C#N)CCC2	259544065	573660444	/nfs/dbraw/zinc/66/04/44/573660444.db2.gz	GRILGPWHQSIBEQ-UHFFFAOYSA-N	0	0	174.203	0.975	10	30		ACEERN
N#CCC[C@@H]1C[C@H]1O	259543990	573660469	/nfs/dbraw/zinc/66/04/69/573660469.db2.gz	GPZFVEPOBFLVFU-PHDIDXHHSA-N	0	0	111.144	0.671	10	30		ACEERN
C[C@H](N[C@@H](C)[C@@H](C)C#N)C(=O)N(C)C	308665787	573660483	/nfs/dbraw/zinc/66/04/83/573660483.db2.gz	SKVIXTDTYPNPFW-CIUDSAMLSA-N	0	0	197.282	0.601	10	30		ACEERN
N#CC=C1CC(=O)N(c2ncc[nH]2)N1	259544363	573660583	/nfs/dbraw/zinc/66/05/83/573660583.db2.gz	CJVXBOODEANTQY-UHFFFAOYSA-N	0	0	189.178	0.416	10	30		ACEERN
CCCCNC(=O)C1(C#N)COC1	258846191	573660683	/nfs/dbraw/zinc/66/06/83/573660683.db2.gz	XIYOOWGEZKJOHM-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
O=C[C@H]1NCCc2ccc(O)c(F)c21	75643425	573660697	/nfs/dbraw/zinc/66/06/97/573660697.db2.gz	ODTCECDNWLGTDE-SSDOTTSWSA-N	0	0	195.193	0.917	10	30		ACEERN
N#CCC[C@@H]1OC[C@H](CO)O1	144623021	573660847	/nfs/dbraw/zinc/66/08/47/573660847.db2.gz	TYPFFDAGSUYVNH-NKWVEPMBSA-N	0	0	157.169	0.024	10	30		ACEERN
COc1cccc([C@@H](O)C=O)c1	78885479	573660910	/nfs/dbraw/zinc/66/09/10/573660910.db2.gz	RKVIZDYSVBLSFP-VIFPVBQESA-N	0	0	166.176	0.928	10	30		ACEERN
C[C@H]1NC2=C(C[C@@H]1O)C(=O)CCC2	238471871	573661033	/nfs/dbraw/zinc/66/10/33/573661033.db2.gz	LBYOYVKCUFCKFY-LDWIPMOCSA-N	0	0	181.235	0.736	10	30		ACEERN
C[C@@H](C=O)SCCO	238472420	573661077	/nfs/dbraw/zinc/66/10/77/573661077.db2.gz	VWTWOWURVUEXOA-YFKPBYRVSA-N	0	0	134.200	0.299	10	30		ACEERN
N#Cc1c(Cl)nc(=O)n2c1CCC2	259543973	573661080	/nfs/dbraw/zinc/66/10/80/573661080.db2.gz	GOXXVISONYDROA-UHFFFAOYSA-N	0	0	195.609	0.715	10	30		ACEERN
N#Cc1ccnc(Nc2ccncn2)n1	259617686	573661085	/nfs/dbraw/zinc/66/10/85/573661085.db2.gz	FAUSHFULJKGRBU-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
C#CC[C@@H](COC(C)(C)C)NN	126741742	573661095	/nfs/dbraw/zinc/66/10/95/573661095.db2.gz	RHHATXPYNRCVRX-QMMMGPOBSA-N	0	0	170.256	0.657	10	30		ACEERN
C#C[C@@H](C=C)[C@H](O)C=C	224505707	573661353	/nfs/dbraw/zinc/66/13/53/573661353.db2.gz	YVPODCSUNMMCHD-JGVFFNPUSA-N	0	0	122.167	0.969	10	30		ACEERN
N#Cc1onc2c1CCS(=O)(=O)C2	259544204	573661551	/nfs/dbraw/zinc/66/15/51/573661551.db2.gz	CVCVZVORIUJMNY-UHFFFAOYSA-N	0	0	198.203	0.017	10	30		ACEERN
CC(=O)N(O)Cc1ncccc1O	96891664	573661575	/nfs/dbraw/zinc/66/15/75/573661575.db2.gz	HOTSLJWYTAMWCB-UHFFFAOYSA-N	0	0	182.179	0.525	10	30		ACEERN
C[C@H](N[C@@H](C)[C@H](C)C#N)C(=O)N(C)C	308665790	573661638	/nfs/dbraw/zinc/66/16/38/573661638.db2.gz	SKVIXTDTYPNPFW-VGMNWLOBSA-N	0	0	197.282	0.601	10	30		ACEERN
CC1(C)Oc2c(C#N)n[nH]c2NC1=O	259544263	573661858	/nfs/dbraw/zinc/66/18/58/573661858.db2.gz	CVTTVJPHDUZUGZ-UHFFFAOYSA-N	0	0	192.178	0.391	10	30		ACEERN
C#C[C@@](C)(C=C)OCCO	238471833	573662153	/nfs/dbraw/zinc/66/21/53/573662153.db2.gz	IHNDFFIPYINVMW-QMMMGPOBSA-N	0	0	140.182	0.573	10	30		ACEERN
CC(=O)OC1=CC(=O)C1	144610727	573662239	/nfs/dbraw/zinc/66/22/39/573662239.db2.gz	AEPRJYUWEJMQRA-UHFFFAOYSA-N	0	0	126.111	0.406	10	30		ACEERN
O=C[C@@H]1NCCc2cc(F)c(O)cc21	75643430	573662287	/nfs/dbraw/zinc/66/22/87/573662287.db2.gz	BBHWZUZVQMGTJW-VIFPVBQESA-N	0	0	195.193	0.917	10	30		ACEERN
COc1ccc2nn(CC#N)nc2c1	107839083	573662409	/nfs/dbraw/zinc/66/24/09/573662409.db2.gz	BEKSGRXBKCTHKL-UHFFFAOYSA-N	0	0	188.190	0.963	10	30		ACEERN
Cc1[nH]c(=O)[nH]c1[C@@H](O)CCC#N	259544413	573662548	/nfs/dbraw/zinc/66/25/48/573662548.db2.gz	CKHAZJZREFDZQM-LURJTMIESA-N	0	0	181.195	0.349	10	30		ACEERN
C[C@H](N[C@H](C)[C@H](C)C#N)C(=O)N(C)C	308665788	573664904	/nfs/dbraw/zinc/66/49/04/573664904.db2.gz	SKVIXTDTYPNPFW-HLTSFMKQSA-N	0	0	197.282	0.601	10	30		ACEERN
CC1=CC(=O)C([C@H](N)CC#N)C(=O)N1	238475151	573665022	/nfs/dbraw/zinc/66/50/22/573665022.db2.gz	VYAQDIMAPIGBNJ-ZCFIWIBFSA-N	0	0	193.206	0.715	10	30		ACEERN
CSC(=NC[C@@H]1CCOC1)NC#N	83824144	573664568	/nfs/dbraw/zinc/66/45/68/573664568.db2.gz	ZOSOPTAGKOZRGY-ZETCQYMHSA-N	0	0	199.279	0.813	10	30		ACEERN
C#CCCCCN1C(=O)C=CC1=O	205766957	573664667	/nfs/dbraw/zinc/66/46/67/573664667.db2.gz	FPWWMQFSSNUOAI-UHFFFAOYSA-N	0	0	177.203	0.715	10	30		ACEERN
CNc1ccccc1/C(N)=N/O	83824121	573664751	/nfs/dbraw/zinc/66/47/51/573664751.db2.gz	CUYMJCZOAPENNG-UHFFFAOYSA-N	0	0	165.196	0.823	10	30		ACEERN
C#C[C@@H]1C[C@]1(C)CO	144606482	573666462	/nfs/dbraw/zinc/66/64/62/573666462.db2.gz	HZNNFZRPDXEHSP-RNFRBKRXSA-N	0	0	110.156	0.638	10	30		ACEERN
C=C[C@@H]1O[C@H](C)OC[C@@H]1O	197459937	573665969	/nfs/dbraw/zinc/66/59/69/573665969.db2.gz	JSOCNNCPJLVEFX-VQVTYTSYSA-N	0	0	144.170	0.295	10	30		ACEERN
C[C@@H](O)[C@](C)(Cl)C#N	238474371	573665977	/nfs/dbraw/zinc/66/59/77/573665977.db2.gz	AYQSSQYVALHURE-RFZPGFLSSA-N	0	0	133.578	0.888	10	30		ACEERN
Cc1ccc([C@@H](N)C#N)[nH]1	238475046	573666029	/nfs/dbraw/zinc/66/60/29/573666029.db2.gz	LUNZFPJHBYQDTQ-LURJTMIESA-N	0	0	135.170	0.847	10	30		ACEERN
C[C@]1(C2CCC2)CC(=O)N(CC=O)N1	257844445	573666082	/nfs/dbraw/zinc/66/60/82/573666082.db2.gz	NFIZVGCAYKVFLH-SNVBAGLBSA-N	0	0	196.250	0.481	10	30		ACEERN
CO/C=C\C#CC=O	144606359	573666123	/nfs/dbraw/zinc/66/61/23/573666123.db2.gz	GUJCSPWXWYMVLB-XQRVVYSFSA-N	0	0	110.112	0.349	10	30		ACEERN
C[C@H](O)/C=C/C#C[C@@H]1CCC(=O)O1	238476234	573666138	/nfs/dbraw/zinc/66/61/38/573666138.db2.gz	YBINBZCRYSTRIP-NGWLPCGSSA-N	0	0	180.203	0.632	10	30		ACEERN
CN(CC=O)c1cc[nH]c1	258863205	573666178	/nfs/dbraw/zinc/66/61/78/573666178.db2.gz	KFZVSVPQVUGISG-UHFFFAOYSA-N	0	0	138.170	0.650	10	30		ACEERN
CCN(C)c1cc(NCC#N)ncn1	259154292	573666348	/nfs/dbraw/zinc/66/63/48/573666348.db2.gz	SNXNCIMVIUIXPZ-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
C[C@@H](O)[C@](C)(Cl)C=O	238474397	573666376	/nfs/dbraw/zinc/66/63/76/573666376.db2.gz	NPOICAWYJNIINF-RFZPGFLSSA-N	0	0	136.578	0.564	10	30		ACEERN
C[C@]1(C=O)C=COC1	144607152	573666406	/nfs/dbraw/zinc/66/64/06/573666406.db2.gz	QOPGBPAAYIFEQY-ZCFIWIBFSA-N	0	0	112.128	0.736	10	30		ACEERN
CC(=O)C1=C(C)N(C)C(=O)N[C@H]1C	238475225	573666490	/nfs/dbraw/zinc/66/64/90/573666490.db2.gz	GPENAUIWXCHUGV-YFKPBYRVSA-N	0	0	182.223	0.893	10	30		ACEERN
N#CCCNC(=O)Cc1cocn1	259547858	573666513	/nfs/dbraw/zinc/66/65/13/573666513.db2.gz	ANYQKUCTZLCWNN-UHFFFAOYSA-N	0	0	179.179	0.247	10	30		ACEERN
C[C@@H]1C[C@H](NCCCCC#N)C(=O)O1	308661732	573666555	/nfs/dbraw/zinc/66/65/55/573666555.db2.gz	QGMIVHAJJFNZOW-BDAKNGLRSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CC[C@@](O)(CC)C(=O)CO	238298713	573666589	/nfs/dbraw/zinc/66/65/89/573666589.db2.gz	PMRXXWGEKCAQAO-QMMMGPOBSA-N	0	0	158.197	0.265	10	30		ACEERN
Cc1ccc(COS(C)(=O)=O)[nH]1	238475041	573666612	/nfs/dbraw/zinc/66/66/12/573666612.db2.gz	KMDCEMHOIIDLML-UHFFFAOYSA-N	0	0	189.236	0.799	10	30		ACEERN
CN(CC[C@H]1CO1)Cc1nccn1C	308661296	573666861	/nfs/dbraw/zinc/66/68/61/573666861.db2.gz	PWZKJLFGISHKAO-VIFPVBQESA-N	0	0	195.266	0.641	10	30		ACEERN
C[C@@H](C=O)CC1OCCCO1	238466978	573669428	/nfs/dbraw/zinc/66/94/28/573669428.db2.gz	RARUNXQOLQQAGL-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
N#CCCCCOC(=O)C1COC1	308412347	573669466	/nfs/dbraw/zinc/66/94/66/573669466.db2.gz	OXVIINDWCGJSCC-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
O=CCNc1ccc2[nH]c(=O)oc2c1	258861007	573669520	/nfs/dbraw/zinc/66/95/20/573669520.db2.gz	JZQJIOJRIOHZNW-UHFFFAOYSA-N	0	0	192.174	0.732	10	30		ACEERN
CN(CC[C@@H]1CO1)Cc1nccn1C	308661295	573669562	/nfs/dbraw/zinc/66/95/62/573669562.db2.gz	PWZKJLFGISHKAO-SECBINFHSA-N	0	0	195.266	0.641	10	30		ACEERN
N#Cc1cc(N2CCOCC2)sn1	259546338	573669570	/nfs/dbraw/zinc/66/95/70/573669570.db2.gz	CYURNJPQOZWWII-UHFFFAOYSA-N	0	0	195.247	0.851	10	30		ACEERN
C[C@@]1(C=O)C=COC1	144606963	573669590	/nfs/dbraw/zinc/66/95/90/573669590.db2.gz	QOPGBPAAYIFEQY-LURJTMIESA-N	0	0	112.128	0.736	10	30		ACEERN
Cc1cc([O-])c([C@H]([NH3+])CO)cc1C#N	238475677	573669716	/nfs/dbraw/zinc/66/97/16/573669716.db2.gz	IZKVHEPETGUWNW-SECBINFHSA-N	0	0	192.218	0.564	10	30		ACEERN
CN(CC=O)Cc1ccc[nH]1	258855352	573669765	/nfs/dbraw/zinc/66/97/65/573669765.db2.gz	JKABJYMOLAVBQL-UHFFFAOYSA-N	0	0	152.197	0.645	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CCO[C@H]1C	130726570	573669830	/nfs/dbraw/zinc/66/98/30/573669830.db2.gz	HRDKENMSCHELBJ-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
N#CCN[C@H]1CCCC[C@@H]1CO	144670413	573670161	/nfs/dbraw/zinc/67/01/61/573670161.db2.gz	UCLAJFRCKNRIDM-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@H]1C[C@@H](NCCCCC#N)C(=O)O1	308661733	573670250	/nfs/dbraw/zinc/67/02/50/573670250.db2.gz	QGMIVHAJJFNZOW-DTWKUNHWSA-N	0	0	196.250	0.974	10	30		ACEERN
Cn1ncnc1-c1ccncc1C#N	259547079	573670273	/nfs/dbraw/zinc/67/02/73/573670273.db2.gz	CQDDXQHDIPFAKJ-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cc1ncc(C(=O)NCC#N)cn1	259547731	573670295	/nfs/dbraw/zinc/67/02/95/573670295.db2.gz	ANAGJZMRQCDFDT-UHFFFAOYSA-N	0	0	176.179	0.038	10	30		ACEERN
N#Cc1[nH]c(=S)nc2c1OCC2	259547061	573670367	/nfs/dbraw/zinc/67/03/67/573670367.db2.gz	CPRSKZMJDNEGMM-UHFFFAOYSA-N	0	0	179.204	0.572	10	30		ACEERN
N/C(Cc1cccc(O)c1)=N\O	83825352	573670333	/nfs/dbraw/zinc/67/03/33/573670333.db2.gz	HJTPEINCMFRTIU-UHFFFAOYSA-N	0	0	166.180	0.681	10	30		ACEERN
CCOC(=O)[C@@H](C#N)CCCO	126756013	573670397	/nfs/dbraw/zinc/67/03/97/573670397.db2.gz	JJIBQCPANGMEIU-SSDOTTSWSA-N	0	0	171.196	0.462	10	30		ACEERN
C[C@@H](C#N)Oc1coc(CO)cc1=O	86880272	573670410	/nfs/dbraw/zinc/67/04/10/573670410.db2.gz	OLKDXTRGZSDSBL-LURJTMIESA-N	0	0	195.174	0.423	10	30		ACEERN
N#C[C@@H]1NC(=O)CC12CCCC2	259547098	573670451	/nfs/dbraw/zinc/67/04/51/573670451.db2.gz	GYYPJXOGCMPJLC-ZETCQYMHSA-N	0	0	164.208	0.959	10	30		ACEERN
N#CCc1ccn(-c2cnco2)n1	259546582	573670508	/nfs/dbraw/zinc/67/05/08/573670508.db2.gz	BHICHHGIVWERAQ-UHFFFAOYSA-N	0	0	174.163	0.926	10	30		ACEERN
C[C@H](C#N)Oc1coc(CO)cc1=O	86880275	573670561	/nfs/dbraw/zinc/67/05/61/573670561.db2.gz	OLKDXTRGZSDSBL-ZCFIWIBFSA-N	0	0	195.174	0.423	10	30		ACEERN
CCCOCCOC(=O)CS	217386367	573670572	/nfs/dbraw/zinc/67/05/72/573670572.db2.gz	DASNRVTZQNNOEC-UHFFFAOYSA-N	0	0	178.253	0.886	10	30		ACEERN
C#CCON[C@H]1COC[C@@H]1CCC	687984869	573670662	/nfs/dbraw/zinc/67/06/62/573670662.db2.gz	GYEDHTOJEGZWEK-UWVGGRQHSA-N	0	0	183.251	0.956	10	30		ACEERN
O=CC#CC1CCOC1	258078575	573673729	/nfs/dbraw/zinc/67/37/29/573673729.db2.gz	FSTHXXFLLJSWNJ-SSDOTTSWSA-N	0	0	124.139	0.225	10	30		ACEERN
N#CCNCc1ccc[nH]1	258868146	573670822	/nfs/dbraw/zinc/67/08/22/573670822.db2.gz	UFKLMCXPIMKALJ-UHFFFAOYSA-N	0	0	135.170	0.628	10	30		ACEERN
C=CCCC(=O)O[C@@H](C)C(=O)NC	308410860	573670839	/nfs/dbraw/zinc/67/08/39/573670839.db2.gz	LNFQNFYUTIPTFH-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CCO[C@H]1C	130726388	573670905	/nfs/dbraw/zinc/67/09/05/573670905.db2.gz	HRDKENMSCHELBJ-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
CC1(C)CCC[C@H]1[NH2+]C/C(N)=N/O	86878546	573670943	/nfs/dbraw/zinc/67/09/43/573670943.db2.gz	YYAMVIHXFYEIQW-SSDOTTSWSA-N	0	0	185.271	0.901	10	30		ACEERN
C[C@@H]1CN(CCC#N)C(=O)N1	259546784	573671068	/nfs/dbraw/zinc/67/10/68/573671068.db2.gz	TUSZUCLZOFXBKG-ZCFIWIBFSA-N	0	0	153.185	0.314	10	30		ACEERN
CC1(C)CCC[C@@H]1N/C(N)=[NH+]/O	86879174	573671080	/nfs/dbraw/zinc/67/10/80/573671080.db2.gz	WSNBZLAZRBPGMV-LURJTMIESA-N	0	0	171.244	0.859	10	30		ACEERN
C=CCN(CC)C(=O)[C@@H]([NH3+])CC	130724802	573671106	/nfs/dbraw/zinc/67/11/06/573671106.db2.gz	GZGDZVOYDXOJRS-QMMMGPOBSA-N	0	0	170.256	0.758	10	30		ACEERN
C#CCON[C@@H]1COC[C@@H]1CCC	687984870	573671133	/nfs/dbraw/zinc/67/11/33/573671133.db2.gz	GYEDHTOJEGZWEK-VHSXEESVSA-N	0	0	183.251	0.956	10	30		ACEERN
N/C(=N\O)[C@H]1CCCC[C@@H]1O	144657468	573671206	/nfs/dbraw/zinc/67/12/06/573671206.db2.gz	QFJFUYFCCJOZFS-WDSKDSINSA-N	0	0	158.201	0.284	10	30		ACEERN
C=CCOC(=O)N[C@@H](C)C#N	238475682	573671289	/nfs/dbraw/zinc/67/12/89/573671289.db2.gz	CDDIWAPKTHEZJT-LURJTMIESA-N	0	0	154.169	0.811	10	30		ACEERN
C#CCON[C@@H]1COC[C@H]1CCC	687984866	573671359	/nfs/dbraw/zinc/67/13/59/573671359.db2.gz	GYEDHTOJEGZWEK-NXEZZACHSA-N	0	0	183.251	0.956	10	30		ACEERN
C[C@H](CC1OCCO1)[C@H](N)C#N	238467109	573671405	/nfs/dbraw/zinc/67/14/05/573671405.db2.gz	LZLWPWKLYKLFSH-RNFRBKRXSA-N	0	0	170.212	0.236	10	30		ACEERN
Cc1ccnc2cc(C#N)nn12	238475467	573671422	/nfs/dbraw/zinc/67/14/22/573671422.db2.gz	OCFNAGMQCHZRNQ-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CC1=CC(=O)[C@@H]([C@@H](C)O)C1	238466886	573671500	/nfs/dbraw/zinc/67/15/00/573671500.db2.gz	UKICTNKRRFNSKI-RNFRBKRXSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H](CC1OCCO1)[C@@H](N)C#N	238467091	573671566	/nfs/dbraw/zinc/67/15/66/573671566.db2.gz	LZLWPWKLYKLFSH-RQJHMYQMSA-N	0	0	170.212	0.236	10	30		ACEERN
C[C@H](O)/C=C/C#C[C@H]1CCC(=O)O1	238476283	573671660	/nfs/dbraw/zinc/67/16/60/573671660.db2.gz	YBINBZCRYSTRIP-WIYOPTIVSA-N	0	0	180.203	0.632	10	30		ACEERN
C[C@H](O)C#C/C=C/[C@H](C)O	238476261	573671725	/nfs/dbraw/zinc/67/17/25/573671725.db2.gz	YOFPSYWATBRNCL-VKTMEOEOSA-N	0	0	140.182	0.308	10	30		ACEERN
COC(=O)CN(C)C1(C#N)CCC1	308410818	573671775	/nfs/dbraw/zinc/67/17/75/573671775.db2.gz	LKTNWLHBCWARPA-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
O/N=C\[C@@H]1CCCOC1	215581606	573671886	/nfs/dbraw/zinc/67/18/86/573671886.db2.gz	QHOZQEOVVBCRLE-BBEKVSQQSA-N	0	0	129.159	0.873	10	30		ACEERN
Cc1ccc(C[C@H](N)C#N)o1	259154942	573671900	/nfs/dbraw/zinc/67/19/00/573671900.db2.gz	VAAIAQQFHRZENT-ZETCQYMHSA-N	0	0	150.181	0.981	10	30		ACEERN
COC1CC(NC(=O)CCC=O)C1	308411714	573671918	/nfs/dbraw/zinc/67/19/18/573671918.db2.gz	LVGFEZQRWZBBAQ-UHFFFAOYSA-N	0	0	185.223	0.259	10	30		ACEERN
COC(=O)[C@H](CS)[C@H]1CCOC1	258076837	573671942	/nfs/dbraw/zinc/67/19/42/573671942.db2.gz	JABBUFYNSPSDQX-NKWVEPMBSA-N	0	0	190.264	0.742	10	30		ACEERN
N#CCCN(C(N)=O)c1ccncn1	259550615	573672030	/nfs/dbraw/zinc/67/20/30/573672030.db2.gz	DICFLFSKUOUMDU-UHFFFAOYSA-N	0	0	191.194	0.275	10	30		ACEERN
O=CC(C=O)=NNc1ccccc1	144684435	573672120	/nfs/dbraw/zinc/67/21/20/573672120.db2.gz	CZVWWFKZQBQRQP-UHFFFAOYSA-N	0	0	176.175	0.852	10	30		ACEERN
N#CCNc1ccc2[nH]c(=O)[nH]c2c1	258870337	573672177	/nfs/dbraw/zinc/67/21/77/573672177.db2.gz	UMTUGZVMSTVNCO-UHFFFAOYSA-N	0	0	188.190	0.792	10	30		ACEERN
C=C1C[C@]1(C)CO	198441060	573672184	/nfs/dbraw/zinc/67/21/84/573672184.db2.gz	QFDVLPRMPDQVOS-ZCFIWIBFSA-N	0	0	98.145	0.945	10	30		ACEERN
CCCNC(=O)C1(C#N)COC1	258873235	573672279	/nfs/dbraw/zinc/67/22/79/573672279.db2.gz	ZXAMZCRBOFNKFC-UHFFFAOYSA-N	0	0	168.196	0.053	10	30		ACEERN
C[C@H](C#N)C(=O)NCCOC1CC1	714991711	573672321	/nfs/dbraw/zinc/67/23/21/573672321.db2.gz	UAOGKKLYETWIBY-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
CC#CC[C@H](C)[C@@H](CO)OC(=O)NC	238299885	573672344	/nfs/dbraw/zinc/67/23/44/573672344.db2.gz	XEIKVFZGNONIKW-DTWKUNHWSA-N	0	0	199.250	0.753	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CCO[C@@H]1C	130726186	573672427	/nfs/dbraw/zinc/67/24/27/573672427.db2.gz	HRDKENMSCHELBJ-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
N#Cc1nc(N)n2ccccc12	259617278	573672432	/nfs/dbraw/zinc/67/24/32/573672432.db2.gz	XJMYOFBKGCTJLA-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
CNC(=NN)c1c(F)cccc1OC	83826196	573672470	/nfs/dbraw/zinc/67/24/70/573672470.db2.gz	SLIWFWLGCOAKGK-UHFFFAOYSA-N	0	0	197.213	0.674	10	30		ACEERN
C=CC[C@@H]1C(=O)O[C@@H](O)[C@@H]1C	238467167	573672547	/nfs/dbraw/zinc/67/25/47/573672547.db2.gz	AFDMGJYKEZCCLG-DSYKOEDSSA-N	0	0	156.181	0.690	10	30		ACEERN
Cc1c[nH]c(-c2cnc(C#N)nn2)n1	259546933	573672623	/nfs/dbraw/zinc/67/26/23/573672623.db2.gz	CNSPKANPTXTLHC-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
N#C[C@H]1NC(=O)CC12CCCC2	259547096	573672631	/nfs/dbraw/zinc/67/26/31/573672631.db2.gz	GYYPJXOGCMPJLC-SSDOTTSWSA-N	0	0	164.208	0.959	10	30		ACEERN
C=CCCC(=O)N1CC(F)(CO)C1	308411224	573672708	/nfs/dbraw/zinc/67/27/08/573672708.db2.gz	OMVCGLZDBAYNLD-UHFFFAOYSA-N	0	0	187.214	0.495	10	30		ACEERN
CCOC(=O)[C@@](C)(C#N)CCCO	126757432	573672709	/nfs/dbraw/zinc/67/27/09/573672709.db2.gz	JHDSDQRLEFXEDK-SECBINFHSA-N	0	0	185.223	0.852	10	30		ACEERN
COC(=O)[C@@H](CS)[C@@H]1CCOC1	258076845	573672799	/nfs/dbraw/zinc/67/27/99/573672799.db2.gz	JABBUFYNSPSDQX-RQJHMYQMSA-N	0	0	190.264	0.742	10	30		ACEERN
C[C@@H]1[C@@H](CCC=O)CO[C@H]1O	238467271	573672836	/nfs/dbraw/zinc/67/28/36/573672836.db2.gz	OGZLAXSZTARTKH-GJMOJQLCSA-N	0	0	158.197	0.566	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCS[C@@H]1C	235629369	573672925	/nfs/dbraw/zinc/67/29/25/573672925.db2.gz	RQWAMGMDBJIYKG-APPZFPTMSA-N	0	0	199.275	0.558	10	30		ACEERN
COc1cccc(C=NN)c1OC	308411688	573673027	/nfs/dbraw/zinc/67/30/27/573673027.db2.gz	LUKNXGWCGZMKEZ-UHFFFAOYSA-N	0	0	180.207	0.996	10	30		ACEERN
CC[C@H](O)[C@H](O)CC[C@@H]1CO1	78143092	573673096	/nfs/dbraw/zinc/67/30/96/573673096.db2.gz	PLKMVMLLCDUESG-GJMOJQLCSA-N	0	0	160.213	0.297	10	30		ACEERN
CC1(C)CCC[C@@H]1[NH2+]C/C(N)=N/O	86878544	573673099	/nfs/dbraw/zinc/67/30/99/573673099.db2.gz	YYAMVIHXFYEIQW-ZETCQYMHSA-N	0	0	185.271	0.901	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CCO[C@@H]1C	130725969	573673212	/nfs/dbraw/zinc/67/32/12/573673212.db2.gz	HRDKENMSCHELBJ-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H](C#N)C(=O)NCCOC1CC1	714991712	573673239	/nfs/dbraw/zinc/67/32/39/573673239.db2.gz	UAOGKKLYETWIBY-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
N#C[C@@H]1NCCc2scnc21	259550633	573673446	/nfs/dbraw/zinc/67/34/46/573673446.db2.gz	BOXZCSWRRZEKGZ-YFKPBYRVSA-N	0	0	165.221	0.853	10	30		ACEERN
C#CCON[C@H]1COC[C@H]1CCC	687984871	573673466	/nfs/dbraw/zinc/67/34/66/573673466.db2.gz	GYEDHTOJEGZWEK-ZJUUUORDSA-N	0	0	183.251	0.956	10	30		ACEERN
C=C1C[C@@]1(C)CO	198441075	573673509	/nfs/dbraw/zinc/67/35/09/573673509.db2.gz	QFDVLPRMPDQVOS-LURJTMIESA-N	0	0	98.145	0.945	10	30		ACEERN
C=CCCC(=O)O[C@H](C)C(=O)NC	308410859	573673763	/nfs/dbraw/zinc/67/37/63/573673763.db2.gz	LNFQNFYUTIPTFH-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
O/N=C\[C@H]1CCCOC1	215581558	573675346	/nfs/dbraw/zinc/67/53/46/573675346.db2.gz	QHOZQEOVVBCRLE-CDXJMXTPSA-N	0	0	129.159	0.873	10	30		ACEERN
N/C(=N\O)[C@@H]1CCCC[C@@H]1O	144657255	573673808	/nfs/dbraw/zinc/67/38/08/573673808.db2.gz	QFJFUYFCCJOZFS-RITPCOANSA-N	0	0	158.201	0.284	10	30		ACEERN
COC(=O)[C@H](CS)[C@@H]1CCOC1	258076842	573673962	/nfs/dbraw/zinc/67/39/62/573673962.db2.gz	JABBUFYNSPSDQX-RNFRBKRXSA-N	0	0	190.264	0.742	10	30		ACEERN
CCCN(CCO)C(=O)CCC=O	308410902	573674089	/nfs/dbraw/zinc/67/40/89/573674089.db2.gz	LQCPVDFFMZXSQY-UHFFFAOYSA-N	0	0	187.239	0.196	10	30		ACEERN
CC(=O)C(C(C)=O)=C1NC[C@H](C)O1	238467428	573674149	/nfs/dbraw/zinc/67/41/49/573674149.db2.gz	QFOSUNZEOYRMEY-YFKPBYRVSA-N	0	0	183.207	0.384	10	30		ACEERN
C[C@H]([NH3+])/C(CCC(=O)[O-])=N\O	238468219	573674211	/nfs/dbraw/zinc/67/42/11/573674211.db2.gz	CMURDJSMSHUYFJ-MOZAQFHVSA-N	0	0	160.173	0.029	10	30		ACEERN
CC[C@]1(O)CC(=O)C=C[C@H]1O	198440775	573674259	/nfs/dbraw/zinc/67/42/59/573674259.db2.gz	POBHIYUNRWDASY-SFYZADRCSA-N	0	0	156.181	0.017	10	30		ACEERN
C[C@H]1CNC(=O)N[C@@]1(C)C#N	238468012	573674260	/nfs/dbraw/zinc/67/42/60/573674260.db2.gz	AGJJLRNDWAUWKO-FSPLSTOPSA-N	0	0	153.185	0.218	10	30		ACEERN
C[C@]1(C=O)OCCS1	238467358	573674312	/nfs/dbraw/zinc/67/43/12/573674312.db2.gz	UQCRNVCZDBAXMP-YFKPBYRVSA-N	0	0	132.184	0.665	10	30		ACEERN
Cc1nccn1-c1cnc(C#N)n1C	259546991	573674322	/nfs/dbraw/zinc/67/43/22/573674322.db2.gz	CORVBIJTFNVRIQ-UHFFFAOYSA-N	0	0	187.206	0.786	10	30		ACEERN
CCS/C(=C/C#CCO)[C@@H](C)O	150128422	573674382	/nfs/dbraw/zinc/67/43/82/573674382.db2.gz	LNWVNHYFAKKCJU-GTUWVTDSSA-N	0	0	186.276	1.000	10	30		ACEERN
CCOC(=O)[C@](C)(C#N)CCCO	126757190	573674485	/nfs/dbraw/zinc/67/44/85/573674485.db2.gz	JHDSDQRLEFXEDK-VIFPVBQESA-N	0	0	185.223	0.852	10	30		ACEERN
C#CCCC(=O)OCCC1(O)CC1	308415146	573675446	/nfs/dbraw/zinc/67/54/46/573675446.db2.gz	QKIRSWDGCOQAON-UHFFFAOYSA-N	0	0	182.219	0.858	10	30		ACEERN
C#CCCCC(=O)NC1(CO)CC1	308413542	573674570	/nfs/dbraw/zinc/67/45/70/573674570.db2.gz	PNKFSHDCJUJVNO-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
COC(=O)[C@@H](CS)[C@H]1CCOC1	258076833	573674574	/nfs/dbraw/zinc/67/45/74/573674574.db2.gz	JABBUFYNSPSDQX-BQBZGAKWSA-N	0	0	190.264	0.742	10	30		ACEERN
N#Cc1cc2c(cn1)OCO2	258076904	573674615	/nfs/dbraw/zinc/67/46/15/573674615.db2.gz	VELHGEWCDMTOBP-UHFFFAOYSA-N	0	0	148.121	0.682	10	30		ACEERN
CCOC(=O)[C@H](C#N)CCCO	126755776	573674676	/nfs/dbraw/zinc/67/46/76/573674676.db2.gz	JJIBQCPANGMEIU-ZETCQYMHSA-N	0	0	171.196	0.462	10	30		ACEERN
O=C1N=CC(C(=O)C2=COCC2)=N1	144632261	573674693	/nfs/dbraw/zinc/67/46/93/573674693.db2.gz	PVIKZHOFIZIOHY-UHFFFAOYSA-N	0	0	178.147	0.505	10	30		ACEERN
O=CC#CC1CCOC1	258078578	573674810	/nfs/dbraw/zinc/67/48/10/573674810.db2.gz	FSTHXXFLLJSWNJ-ZETCQYMHSA-N	0	0	124.139	0.225	10	30		ACEERN
C[N@@H+]1CCC[C@@H]1CC#CC(=O)[O-]	258076191	573674862	/nfs/dbraw/zinc/67/48/62/573674862.db2.gz	FOXTZOOFGZAYCD-QMMMGPOBSA-N	0	0	167.208	0.559	10	30		ACEERN
CCN[C@@H](C#N)COCC(F)F	130803296	573674887	/nfs/dbraw/zinc/67/48/87/573674887.db2.gz	BVIHUEJWQAEOBA-LURJTMIESA-N	0	0	178.182	0.770	10	30		ACEERN
CC[C@@H]1OCC[C@@H](O)[C@H]1C#N	259617359	573674955	/nfs/dbraw/zinc/67/49/55/573674955.db2.gz	NHWCKVOKHCBALP-PRJMDXOYSA-N	0	0	155.197	0.686	10	30		ACEERN
C#CCNC(=O)[C@H](C)CC=C	238467501	573674987	/nfs/dbraw/zinc/67/49/87/573674987.db2.gz	YTBAAGLDFLWFHQ-MRVPVSSYSA-N	0	0	151.209	0.948	10	30		ACEERN
CC1=C(C)C(=O)C(N)=CC1=O	144663901	573674968	/nfs/dbraw/zinc/67/49/68/573674968.db2.gz	KZADMAAWIIXJCH-UHFFFAOYSA-N	0	0	151.165	0.317	10	30		ACEERN
C#CCN(C)C/C=C(/C)C(=O)OC	308414811	573674991	/nfs/dbraw/zinc/67/49/91/573674991.db2.gz	MXKJPLOVAISAEW-TWGQIWQCSA-N	0	0	181.235	0.671	10	30		ACEERN
C#C[C@H](COC)NC(=S)NCC=C	308414862	573675085	/nfs/dbraw/zinc/67/50/85/573675085.db2.gz	MZDMJBZZHIBZSR-MRVPVSSYSA-N	0	0	198.291	0.285	10	30		ACEERN
C[C@@H](O)[C@H]1CCC=CC1=O	238467470	573675158	/nfs/dbraw/zinc/67/51/58/573675158.db2.gz	DXRXLXGIQHEZPT-RNFRBKRXSA-N	0	0	140.182	0.903	10	30		ACEERN
CCN(C[C@H](C)O)[C@@H](C#N)COC	308413658	573675239	/nfs/dbraw/zinc/67/52/39/573675239.db2.gz	MKJKONOGLNEDIT-IUCAKERBSA-N	0	0	186.255	0.228	10	30		ACEERN
C=CC[C@@H](C)[C@H](O)CCO	238468237	573675415	/nfs/dbraw/zinc/67/54/15/573675415.db2.gz	NDDKUFJTMSMYHA-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
N#C[C@@H]1CCCN1c1nonc1N	259550812	573676407	/nfs/dbraw/zinc/67/64/07/573676407.db2.gz	CWVUGMHPWWHJSU-YFKPBYRVSA-N	0	0	179.183	0.144	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ncco1	259548035	573676916	/nfs/dbraw/zinc/67/69/16/573676916.db2.gz	AQBBNBGLRMUVPJ-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
N#CC1(C(=O)OCCO)CCCC1	308415157	573676254	/nfs/dbraw/zinc/67/62/54/573676254.db2.gz	QLOMDGFUWXUDCJ-UHFFFAOYSA-N	0	0	183.207	0.606	10	30		ACEERN
N#Cc1cnc(-c2c[nH]cn2)cn1	259548526	573676293	/nfs/dbraw/zinc/67/62/93/573676293.db2.gz	BKLYOWVBWXGAAU-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#C[C@@H]1CCCCN1c1nonc1N	259548542	573676313	/nfs/dbraw/zinc/67/63/13/573676313.db2.gz	DDLMHKXQEBGOQF-LURJTMIESA-N	0	0	193.210	0.534	10	30		ACEERN
N#C[C@@H]1CNCc2csnc21	259548687	573676319	/nfs/dbraw/zinc/67/63/19/573676319.db2.gz	BNQGFXKRBREHGE-RXMQYKEDSA-N	0	0	165.221	0.853	10	30		ACEERN
C#C[C@@H](COC)NC(=S)NCC=C	308414864	573676362	/nfs/dbraw/zinc/67/63/62/573676362.db2.gz	MZDMJBZZHIBZSR-QMMMGPOBSA-N	0	0	198.291	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)CCC(=O)OC	308412951	573676365	/nfs/dbraw/zinc/67/63/65/573676365.db2.gz	MFXWGKMKHLAXPE-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
COc1noc(C)c1C[C@@H](N)C#N	259550783	573676378	/nfs/dbraw/zinc/67/63/78/573676378.db2.gz	CWMJIRYSHOBCCO-ZCFIWIBFSA-N	0	0	181.195	0.385	10	30		ACEERN
N#Cc1cc(O)cc2c1OCO2	258078308	573676459	/nfs/dbraw/zinc/67/64/59/573676459.db2.gz	VFBPZKPOHQSOFR-UHFFFAOYSA-N	0	0	163.132	0.993	10	30		ACEERN
C[C@@H](O)[C@H]1CC[C@@H]1C#N	238468426	573676597	/nfs/dbraw/zinc/67/65/97/573676597.db2.gz	GXSKAGKZJYFLRD-FSDSQADBSA-N	0	0	125.171	0.917	10	30		ACEERN
C#CC[C@@]1(C)C(=O)C=CC(=O)C1=O	238468117	573676766	/nfs/dbraw/zinc/67/67/66/573676766.db2.gz	DCXZWLGQYNRFON-JTQLQIEISA-N	0	0	176.171	0.293	10	30		ACEERN
N#C[C@H]1CCCCN1c1nonc1N	259548545	573676775	/nfs/dbraw/zinc/67/67/75/573676775.db2.gz	DDLMHKXQEBGOQF-ZCFIWIBFSA-N	0	0	193.210	0.534	10	30		ACEERN
C#CCN(C)C/C=C(\C)C(=O)OC	308414809	573676790	/nfs/dbraw/zinc/67/67/90/573676790.db2.gz	MXKJPLOVAISAEW-RMKNXTFCSA-N	0	0	181.235	0.671	10	30		ACEERN
N#CCCc1nnns1	259617405	573676796	/nfs/dbraw/zinc/67/67/96/573676796.db2.gz	XKTSQLGKGDPECN-UHFFFAOYSA-N	0	0	140.171	0.389	10	30		ACEERN
C=C(C)CNC(=O)CCC(=O)OC	308414772	573676814	/nfs/dbraw/zinc/67/68/14/573676814.db2.gz	MWIZJNJACPXQGO-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
COc1noc(C)c1C[C@H](N)C#N	259550780	573676832	/nfs/dbraw/zinc/67/68/32/573676832.db2.gz	CWMJIRYSHOBCCO-LURJTMIESA-N	0	0	181.195	0.385	10	30		ACEERN
O=C1CCN2C(=O)CC=C12	258090403	573676869	/nfs/dbraw/zinc/67/68/69/573676869.db2.gz	WVMVOWGTEGGJCX-UHFFFAOYSA-N	0	0	137.138	0.075	10	30		ACEERN
CN1CCC2=NN=CC2=C1CC#N	259548551	573676870	/nfs/dbraw/zinc/67/68/70/573676870.db2.gz	BLIHFTUVXHMYOC-UHFFFAOYSA-N	0	0	174.207	0.930	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)Cc1cocn1	259550746	573676940	/nfs/dbraw/zinc/67/69/40/573676940.db2.gz	AXSIWGSNJJQNAM-ZETCQYMHSA-N	0	0	193.206	0.588	10	30		ACEERN
C#CC[C@]1(C)C(=O)CC[C@@H]1O	238468258	573676971	/nfs/dbraw/zinc/67/69/71/573676971.db2.gz	UEWYHVQSNFTAKP-CBAPKCEASA-N	0	0	152.193	0.740	10	30		ACEERN
C[C@](O)(C#COc1ccccc1)CO	238467592	573677046	/nfs/dbraw/zinc/67/70/46/573677046.db2.gz	SGLRBFIQIINDAO-NSHDSACASA-N	0	0	192.214	0.770	10	30		ACEERN
N#CCC[C@H](O)c1ncns1	259548627	573677054	/nfs/dbraw/zinc/67/70/54/573677054.db2.gz	BMOVJCPPRDFVCV-YFKPBYRVSA-N	0	0	169.209	0.875	10	30		ACEERN
N#C[C@@H](N)CCOCC(F)F	130803531	573677064	/nfs/dbraw/zinc/67/70/64/573677064.db2.gz	GOMXYYMHNLFHGU-YFKPBYRVSA-N	0	0	164.155	0.509	10	30		ACEERN
CC1=CC(=O)[C@@H]2O[C@H](C)C[C@@]12O	238467981	573677202	/nfs/dbraw/zinc/67/72/02/573677202.db2.gz	JIJPCIRVSPPWRA-BWVDBABLSA-N	0	0	168.192	0.424	10	30		ACEERN
C=CC[C@@H](C)C(=O)CO	238467478	573677219	/nfs/dbraw/zinc/67/72/19/573677219.db2.gz	KVKAEQNSQANCFJ-ZCFIWIBFSA-N	0	0	128.171	0.760	10	30		ACEERN
CC[C@@H]1OCC[C@H](O)[C@@H]1C#N	259617357	573677296	/nfs/dbraw/zinc/67/72/96/573677296.db2.gz	NHWCKVOKHCBALP-FXQIFTODSA-N	0	0	155.197	0.686	10	30		ACEERN
CCOC(=O)c1cn(C)c(C#N)n1	258090442	573677305	/nfs/dbraw/zinc/67/73/05/573677305.db2.gz	WWUKJXRSFLGMTJ-UHFFFAOYSA-N	0	0	179.179	0.468	10	30		ACEERN
CC[C@@H]1OCC[C@H](O)[C@H]1C#N	259617355	573677325	/nfs/dbraw/zinc/67/73/25/573677325.db2.gz	NHWCKVOKHCBALP-CSMHCCOUSA-N	0	0	155.197	0.686	10	30		ACEERN
Cc1ccnc(C)c1C(=O)NCC=O	238467711	573677363	/nfs/dbraw/zinc/67/73/63/573677363.db2.gz	VDVQOHPEPUQMJE-UHFFFAOYSA-N	0	0	192.218	0.627	10	30		ACEERN
N#CC1(c2ccns2)COC1	259550879	573677389	/nfs/dbraw/zinc/67/73/89/573677389.db2.gz	BSAMALSHZWQIMO-UHFFFAOYSA-N	0	0	166.205	0.935	10	30		ACEERN
COc1ccc(OC)c(C=NN)c1	308413664	573677434	/nfs/dbraw/zinc/67/74/34/573677434.db2.gz	MLAYUWHPRNEXJM-UHFFFAOYSA-N	0	0	180.207	0.996	10	30		ACEERN
CCN[C@H](C#N)COCC(F)F	130803090	573677472	/nfs/dbraw/zinc/67/74/72/573677472.db2.gz	BVIHUEJWQAEOBA-ZCFIWIBFSA-N	0	0	178.182	0.770	10	30		ACEERN
N#CCC[C@@H](O)c1ncns1	259548624	573677569	/nfs/dbraw/zinc/67/75/69/573677569.db2.gz	BMOVJCPPRDFVCV-RXMQYKEDSA-N	0	0	169.209	0.875	10	30		ACEERN
C#CCN(CC)c1ncccc1C[NH3+]	130805376	573677664	/nfs/dbraw/zinc/67/76/64/573677664.db2.gz	VNTVVQSDZOCVNA-UHFFFAOYSA-N	0	0	189.262	1.000	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ncco1	259548036	573677694	/nfs/dbraw/zinc/67/76/94/573677694.db2.gz	AQBBNBGLRMUVPJ-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
C[C@@H](C#N)NC(=O)N[C@@H](C)C#N	238467824	573677697	/nfs/dbraw/zinc/67/76/97/573677697.db2.gz	ANVZAOOMNFQXTJ-WDSKDSINSA-N	0	0	166.184	0.110	10	30		ACEERN
CCS/C(=C/C#CCO)[C@H](C)O	150128618	573677809	/nfs/dbraw/zinc/67/78/09/573677809.db2.gz	LNWVNHYFAKKCJU-CYXIBPNKSA-N	0	0	186.276	1.000	10	30		ACEERN
C=CCOCCN1CCC(=O)CC1	393547992	573677859	/nfs/dbraw/zinc/67/78/59/573677859.db2.gz	PJMWAMBGGKLQHW-UHFFFAOYSA-N	0	0	183.251	0.854	10	30		ACEERN
O=C[C@@H]1NCCc2c(O)ccc(F)c21	75707059	573677862	/nfs/dbraw/zinc/67/78/62/573677862.db2.gz	QWONPFUKTGGOHH-QMMMGPOBSA-N	0	0	195.193	0.917	10	30		ACEERN
CN1C[C@@H]2C3CCN(CC3)[C@@H]2[C@@H]1C#N	107978442	573678010	/nfs/dbraw/zinc/67/80/10/573678010.db2.gz	CPDNDJPYAFZUCG-VWYCJHECSA-N	0	0	191.278	0.534	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)N[C@@H](C)C1=O	259548984	573678060	/nfs/dbraw/zinc/67/80/60/573678060.db2.gz	CVMXJPLLTHLQOG-WDSKDSINSA-N	0	0	181.195	0.229	10	30		ACEERN
C=C[C@@H]1CC(=O)NC[C@@H]1[C@@H](C)O	238468568	573678131	/nfs/dbraw/zinc/67/81/31/573678131.db2.gz	VNHPDCLMZPQYNB-BWZBUEFSSA-N	0	0	169.224	0.306	10	30		ACEERN
NN=Cc1ccc2c(c1)OCCO2	388329698	573678205	/nfs/dbraw/zinc/67/82/05/573678205.db2.gz	DGUYYRXSSQFXRV-UHFFFAOYSA-N	0	0	178.191	0.750	10	30		ACEERN
CC1C(=O)NC(=O)NC1=CC#N	259548696	573678239	/nfs/dbraw/zinc/67/82/39/573678239.db2.gz	BNXAKRBQQAITNX-UHFFFAOYSA-N	0	0	165.152	0.262	10	30		ACEERN
N/C(=N/O)[C@@H]1CCC[N@@H+]1CC1CCC1	83839218	573678249	/nfs/dbraw/zinc/67/82/49/573678249.db2.gz	YASRPAOGTSOTPN-VIFPVBQESA-N	0	0	197.282	0.997	10	30		ACEERN
N#Cc1nc([C@H]2CCOC2)oc1N	85016860	573678266	/nfs/dbraw/zinc/67/82/66/573678266.db2.gz	VZFSTMXANUJFNC-YFKPBYRVSA-N	0	0	179.179	0.632	10	30		ACEERN
N/C(=N/O)[C@H]1CCC[N@@H+]1CC1CCC1	83839216	573678331	/nfs/dbraw/zinc/67/83/31/573678331.db2.gz	YASRPAOGTSOTPN-SECBINFHSA-N	0	0	197.282	0.997	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)Cc1cocn1	259550745	573678334	/nfs/dbraw/zinc/67/83/34/573678334.db2.gz	AXSIWGSNJJQNAM-SSDOTTSWSA-N	0	0	193.206	0.588	10	30		ACEERN
Cc1nc(C(=O)NCCC#N)oc1C	259548027	573680130	/nfs/dbraw/zinc/68/01/30/573680130.db2.gz	APVNYYVHGRDQND-UHFFFAOYSA-N	0	0	193.206	0.935	10	30		ACEERN
N#C[C@H]1CNCc2csnc21	259548690	573680180	/nfs/dbraw/zinc/68/01/80/573680180.db2.gz	BNQGFXKRBREHGE-YFKPBYRVSA-N	0	0	165.221	0.853	10	30		ACEERN
COCCCN1C[C@@H](C#N)COC1=O	259155777	573680185	/nfs/dbraw/zinc/68/01/85/573680185.db2.gz	BZEXFZNQVFFVLN-MRVPVSSYSA-N	0	0	198.222	0.615	10	30		ACEERN
N#Cc1c[nH]c(C(=O)c2cn[nH]c2)c1	259550832	573680202	/nfs/dbraw/zinc/68/02/02/573680202.db2.gz	CXNVWLMDXXMOMZ-UHFFFAOYSA-N	0	0	186.174	0.840	10	30		ACEERN
N#C[C@H]1NCCc2scnc21	259548722	573680209	/nfs/dbraw/zinc/68/02/09/573680209.db2.gz	BOXZCSWRRZEKGZ-RXMQYKEDSA-N	0	0	165.221	0.853	10	30		ACEERN
C[C@H](S)C(=O)NC(=O)[C@H](C)S	238469641	573680241	/nfs/dbraw/zinc/68/02/41/573680241.db2.gz	RFLVNQBPFYMFGJ-IMJSIDKUSA-N	0	0	193.293	0.266	10	30		ACEERN
Cc1nnc(-c2cnc(C#N)cn2)[nH]1	259550925	573680273	/nfs/dbraw/zinc/68/02/73/573680273.db2.gz	CZIOMGHBKSLECV-UHFFFAOYSA-N	0	0	186.178	0.442	10	30		ACEERN
CN[C@@H](C#N)C1CSC1	259548765	573680319	/nfs/dbraw/zinc/68/03/19/573680319.db2.gz	HAJVPPBWRCTMML-LURJTMIESA-N	0	0	142.227	0.461	10	30		ACEERN
Cn1cc2c(c1C#N)CCOC2	259548749	573680369	/nfs/dbraw/zinc/68/03/69/573680369.db2.gz	HAECIQNNINKWSC-UHFFFAOYSA-N	0	0	162.192	0.969	10	30		ACEERN
C=CC(=O)O[C@H](C)CC=O	238469278	573680422	/nfs/dbraw/zinc/68/04/22/573680422.db2.gz	VOMQJHNRFZVJLA-ZCFIWIBFSA-N	0	0	142.154	0.693	10	30		ACEERN
C=C[C@@H]1O[C@@H](C)OC[C@@H]1O	197459947	573680532	/nfs/dbraw/zinc/68/05/32/573680532.db2.gz	JSOCNNCPJLVEFX-ACZMJKKPSA-N	0	0	144.170	0.295	10	30		ACEERN
C=C[C@@H](CO)Nc1ccn(C)c(=O)c1	717529158	573680580	/nfs/dbraw/zinc/68/05/80/573680580.db2.gz	RIKGXJOZTHORCI-QMMMGPOBSA-N	0	0	194.234	0.344	10	30		ACEERN
Cc1noc(-c2cc(C#N)on2)n1	259548405	573680656	/nfs/dbraw/zinc/68/06/56/573680656.db2.gz	VWKIDAQTNZEWOC-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
N#C[C@H]1CCCc2nc3c(n21)CNC3	259548923	573680727	/nfs/dbraw/zinc/68/07/27/573680727.db2.gz	CTJKSPHDKUDOHS-SSDOTTSWSA-N	0	0	188.234	0.887	10	30		ACEERN
Cc1nnsc1N(C)CC#N	259548502	573681000	/nfs/dbraw/zinc/68/10/00/573681000.db2.gz	BJZFJCQRZWIVNJ-UHFFFAOYSA-N	0	0	168.225	0.806	10	30		ACEERN
C[C@H]1Cc2c(nc(N)c(C#N)c2N)O1	145727531	573681006	/nfs/dbraw/zinc/68/10/06/573681006.db2.gz	CGWOHQKHEKWVDT-BYPYZUCNSA-N	0	0	190.206	0.441	10	30		ACEERN
C#C[C@H](OCOC)[C@@H]1NC(=O)O[C@H]1C	308415569	573681009	/nfs/dbraw/zinc/68/10/09/573681009.db2.gz	JYSJZRVGRMOSTA-BIIVOSGPSA-N	0	0	199.206	0.106	10	30		ACEERN
CC[N@@H+]1CCC[C@@H]1CC#CC(=O)[O-]	258090489	573681070	/nfs/dbraw/zinc/68/10/70/573681070.db2.gz	GKOPOMBIWOAKMT-VIFPVBQESA-N	0	0	181.235	0.949	10	30		ACEERN
CN(C(=O)C1(C#N)COC1)C(C)(C)C	258876467	573681273	/nfs/dbraw/zinc/68/12/73/573681273.db2.gz	XCFGZXFQNZYLSV-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
N/C(CC1CCC1)=N\O	83838919	573681310	/nfs/dbraw/zinc/68/13/10/573681310.db2.gz	GOWJYJWLSDUDJT-UHFFFAOYSA-N	0	0	128.175	0.923	10	30		ACEERN
C#C[C@H](N[C@@H](C)CC#N)[C@@H]1CCOC1	308670998	573684126	/nfs/dbraw/zinc/68/41/26/573684126.db2.gz	VCLABMPQEUHRQK-AXFHLTTASA-N	0	0	192.262	0.916	10	30		ACEERN
CCS/C(=C/C#C[C@H](C)O)CO	150129025	573682964	/nfs/dbraw/zinc/68/29/64/573682964.db2.gz	UPWDXKYKPCUSKC-CYXIBPNKSA-N	0	0	186.276	1.000	10	30		ACEERN
N#CCC1(CN2CC(O)C2)CC1	83855186	573683176	/nfs/dbraw/zinc/68/31/76/573683176.db2.gz	ISDIXZAGTXBANC-UHFFFAOYSA-N	0	0	166.224	0.357	10	30		ACEERN
N#Cc1ccnc(N2CCC2)n1	306307867	573683335	/nfs/dbraw/zinc/68/33/35/573683335.db2.gz	PRZHGVUJROJMBU-UHFFFAOYSA-N	0	0	160.180	0.558	10	30		ACEERN
N#Cc1cc(Nc2cncnc2)ncn1	259617533	573683340	/nfs/dbraw/zinc/68/33/40/573683340.db2.gz	DYPXTCBRLXIEMM-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
C#C[C@@H](O)CC1CC1	122052646	573683357	/nfs/dbraw/zinc/68/33/57/573683357.db2.gz	WIGCCXQLCAMLDY-SSDOTTSWSA-N	0	0	110.156	0.781	10	30		ACEERN
N#CCC1(CN2CC(=O)NC2=O)CC1	83855444	573683366	/nfs/dbraw/zinc/68/33/66/573683366.db2.gz	OIGCMEFCPFCDTA-UHFFFAOYSA-N	0	0	193.206	0.232	10	30		ACEERN
CN(C)N=Cc1cnccc1[N+](=O)[O-]	308415824	573683381	/nfs/dbraw/zinc/68/33/81/573683381.db2.gz	NFZZIVXXTHAXEW-UHFFFAOYSA-N	0	0	194.194	0.885	10	30		ACEERN
C#C[C@H](O)[C@@H]1Cc2ccccc2O1	122049814	573683398	/nfs/dbraw/zinc/68/33/98/573683398.db2.gz	UHMAFHVVKBIIRT-ONGXEEELSA-N	0	0	174.199	0.984	10	30		ACEERN
C[C@H](O)Cn1cncc1C#N	259557349	573683418	/nfs/dbraw/zinc/68/34/18/573683418.db2.gz	HYJCPNKUGOOGGY-LURJTMIESA-N	0	0	151.169	0.136	10	30		ACEERN
C[C@@H]1C=C[C@H](C(=O)[C@@H]2CO2)[C@@H](C=O)C1	238470272	573683423	/nfs/dbraw/zinc/68/34/23/573683423.db2.gz	WPONBUQOWWTZME-IMSYWVGJSA-N	0	0	194.230	0.982	10	30		ACEERN
C#C[C@H](N[C@H](C)CC#N)[C@@H]1CCOC1	308671011	573683543	/nfs/dbraw/zinc/68/35/43/573683543.db2.gz	VCLABMPQEUHRQK-MXWKQRLJSA-N	0	0	192.262	0.916	10	30		ACEERN
N#Cc1ccccc1N1CC(CO)C1	84988575	573683545	/nfs/dbraw/zinc/68/35/45/573683545.db2.gz	YABOZTKTJIHYCM-UHFFFAOYSA-N	0	0	188.230	0.987	10	30		ACEERN
C[C@@H]1C=CN2C(=O)CC[C@@H]2[C@@H]1C=O	238470472	573683576	/nfs/dbraw/zinc/68/35/76/573683576.db2.gz	UDFJUHPQWYEPLV-IWSPIJDZSA-N	0	0	179.219	0.956	10	30		ACEERN
C#CCCNC(=O)COCC1CC1	308422327	573683635	/nfs/dbraw/zinc/68/36/35/573683635.db2.gz	UIHXBQOLWUKAMK-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C[C@H](S)[C@@H](C)[C@@H]([NH3+])C(=O)[O-]	238470508	573683794	/nfs/dbraw/zinc/68/37/94/573683794.db2.gz	UCCHKEZJFKRHCX-MROZADKFSA-N	0	0	163.242	0.353	10	30		ACEERN
C=CC[C@@H](OC(C)=O)[C@@H](C)O	214945316	573683854	/nfs/dbraw/zinc/68/38/54/573683854.db2.gz	YLVDPKGNOHRDJS-HTRCEHHLSA-N	0	0	158.197	0.875	10	30		ACEERN
COC(=O)C[C@@H]1CCC(C=O)=C1O	393549696	573684218	/nfs/dbraw/zinc/68/42/18/573684218.db2.gz	NZDQBSWMXILRNQ-ZHURGCMGSA-N	0	0	184.191	0.971	10	30		ACEERN
OCC#CCc1cccc(O)c1	258092556	573684286	/nfs/dbraw/zinc/68/42/86/573684286.db2.gz	GNKWHTOSHLJXRZ-UHFFFAOYSA-N	0	0	162.188	0.930	10	30		ACEERN
C[C@@H](C#N)Nc1nc(N)nc(Cl)n1	238470330	573684346	/nfs/dbraw/zinc/68/43/46/573684346.db2.gz	IYXKJVCGKLJPQF-VKHMYHEASA-N	0	0	198.617	0.431	10	30		ACEERN
C[C@H](CC=O)[C@@H]1C=CC(=O)O1	238470244	573684376	/nfs/dbraw/zinc/68/43/76/573684376.db2.gz	JPVLIXIHRFBQQD-RQJHMYQMSA-N	0	0	154.165	0.693	10	30		ACEERN
C=C(CO)[C@H]1CCOC1	258092583	573685335	/nfs/dbraw/zinc/68/53/35/573685335.db2.gz	GNOWXPGTNSYRIS-ZETCQYMHSA-N	0	0	128.171	0.571	10	30		ACEERN
C#C[C@H](O)[C@@H]1COc2ccccc2O1	122059334	573684520	/nfs/dbraw/zinc/68/45/20/573684520.db2.gz	WUPHKBSLDYYFJZ-KWQFWETISA-N	0	0	190.198	0.821	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)c1cccnc1	238470085	573684573	/nfs/dbraw/zinc/68/45/73/573684573.db2.gz	ZNSKYPMSFJFPDN-UWVGGRQHSA-N	0	0	179.219	0.836	10	30		ACEERN
CCOCc1nc(C#N)c(N)o1	85016881	573684629	/nfs/dbraw/zinc/68/46/29/573684629.db2.gz	CLHMEXNORNQMSS-UHFFFAOYSA-N	0	0	167.168	0.665	10	30		ACEERN
C[C@@H](O)Cn1cncc1C#N	259557352	573684649	/nfs/dbraw/zinc/68/46/49/573684649.db2.gz	HYJCPNKUGOOGGY-ZCFIWIBFSA-N	0	0	151.169	0.136	10	30		ACEERN
CC(C)N(CC#N)CCn1cncn1	308415726	573684664	/nfs/dbraw/zinc/68/46/64/573684664.db2.gz	KJLLUIARUNYPKV-UHFFFAOYSA-N	0	0	193.254	0.512	10	30		ACEERN
COCCN1C(=O)C[C@@H](C#N)[C@H]1C	259159355	573684692	/nfs/dbraw/zinc/68/46/92/573684692.db2.gz	AABZKLQXHOINMQ-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
Cc1cc(=O)cc(C)n1CC#N	86895362	573684792	/nfs/dbraw/zinc/68/47/92/573684792.db2.gz	QHNAWLOQUPFNRY-UHFFFAOYSA-N	0	0	162.192	0.989	10	30		ACEERN
COC(=O)/C(C)=C\CN(C)CC#N	308422350	573684880	/nfs/dbraw/zinc/68/48/80/573684880.db2.gz	PCKSKEUKGIMJJD-YWEYNIOJSA-N	0	0	182.223	0.561	10	30		ACEERN
C/C=C/C#CC#CC#CCO	237990486	573684906	/nfs/dbraw/zinc/68/49/06/573684906.db2.gz	JOLNPGSZMRSQTH-NSCUHMNNSA-N	0	0	144.173	0.565	10	30		ACEERN
COC(=O)/C(C)=C/CN(C)CC#N	308422349	573684928	/nfs/dbraw/zinc/68/49/28/573684928.db2.gz	PCKSKEUKGIMJJD-XBXARRHUSA-N	0	0	182.223	0.561	10	30		ACEERN
C[C@H]1NC(=O)[C@]1(C)CCC=O	238470072	573684960	/nfs/dbraw/zinc/68/49/60/573684960.db2.gz	DNTDVKURUFOLDN-HTRCEHHLSA-N	0	0	155.197	0.490	10	30		ACEERN
Cc1ccn(-c2nc(CC#N)c[nH]2)n1	259555928	573684965	/nfs/dbraw/zinc/68/49/65/573684965.db2.gz	DOMALQQTPSCZON-UHFFFAOYSA-N	0	0	187.206	0.970	10	30		ACEERN
Cc1cc(O)c([C@@H](C)O)o1	238470539	573684978	/nfs/dbraw/zinc/68/49/78/573684978.db2.gz	AEPALCUIRBAUQX-IYSWYEEDSA-N	0	0	142.154	0.239	10	30		ACEERN
C#C[C@H](OCOC)[C@H]1NC(=O)O[C@H]1C	308415572	573684979	/nfs/dbraw/zinc/68/49/79/573684979.db2.gz	JYSJZRVGRMOSTA-FXQIFTODSA-N	0	0	199.206	0.106	10	30		ACEERN
COC(=O)C[C@H]1CCC(C=O)=C1O	393549695	573685002	/nfs/dbraw/zinc/68/50/02/573685002.db2.gz	NZDQBSWMXILRNQ-XOQWBGJWSA-N	0	0	184.191	0.971	10	30		ACEERN
COCCN1C(=O)C[C@H](C#N)[C@@H]1C	259159353	573685034	/nfs/dbraw/zinc/68/50/34/573685034.db2.gz	AABZKLQXHOINMQ-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
N#Cc1ccc(Nc2cc[nH]n2)nn1	259617536	573685045	/nfs/dbraw/zinc/68/50/45/573685045.db2.gz	DYSDMLLZCDJQPJ-UHFFFAOYSA-N	0	0	186.178	0.815	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(O)c1ccncc1	238470653	573685126	/nfs/dbraw/zinc/68/51/26/573685126.db2.gz	CQYGZUWLJXPUAI-ZJUUUORDSA-N	0	0	179.219	0.836	10	30		ACEERN
C[C@H]1CC[C@@H](C=NNCCO)C1	393549192	573685141	/nfs/dbraw/zinc/68/51/41/573685141.db2.gz	IPHYORATVCUSJV-DTWKUNHWSA-N	0	0	170.256	0.990	10	30		ACEERN
CC[C@@H](O)C(=O)N(CC)CCC#N	393548931	573685173	/nfs/dbraw/zinc/68/51/73/573685173.db2.gz	SOXKRDPODQWRNV-MRVPVSSYSA-N	0	0	184.239	0.519	10	30		ACEERN
O=C1C=CCCCCC1=O	393547876	573685359	/nfs/dbraw/zinc/68/53/59/573685359.db2.gz	PBJXRBNWDZZYSS-SSDOTTSWSA-N	0	0	138.166	0.823	10	30		ACEERN
N#CCC1(CN2CCNCC2=O)CC1	83855234	573685203	/nfs/dbraw/zinc/68/52/03/573685203.db2.gz	XGKSVMMQYXPNOW-UHFFFAOYSA-N	0	0	193.250	0.112	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)c1ccccn1	238470066	573685234	/nfs/dbraw/zinc/68/52/34/573685234.db2.gz	NOOSHVOZPREJMY-UWVGGRQHSA-N	0	0	179.219	0.836	10	30		ACEERN
N#Cc1nc(C[C@@H]2CCCO2)oc1N	85017007	573685311	/nfs/dbraw/zinc/68/53/11/573685311.db2.gz	QZPAMFKNRLPUOC-LURJTMIESA-N	0	0	193.206	0.850	10	30		ACEERN
N#Cc1cnn([C@H]2CCOC2=O)c1	306303482	573687186	/nfs/dbraw/zinc/68/71/86/573687186.db2.gz	FNXGABFRQXUPNX-ZETCQYMHSA-N	0	0	177.163	0.243	10	30		ACEERN
N#CCN(CC#N)c1cncc(N)c1	122009732	573687227	/nfs/dbraw/zinc/68/72/27/573687227.db2.gz	VGPVKXWCSGWWHJ-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
C=CC[C@@H]1NC[C@H](C)OC1=O	238478609	573686861	/nfs/dbraw/zinc/68/68/61/573686861.db2.gz	YIIVPGZZXVQJOQ-BQBZGAKWSA-N	0	0	155.197	0.466	10	30		ACEERN
O=C[C@@H](O)[C@@H]1CCOC2(CCC2)C1	86908374	573686871	/nfs/dbraw/zinc/68/68/71/573686871.db2.gz	FNKBXBSYPVNOKB-RKDXNWHRSA-N	0	0	184.235	0.896	10	30		ACEERN
C=C(C)[C@H](C)[C@@H](O)CCO	238478961	573686879	/nfs/dbraw/zinc/68/68/79/573686879.db2.gz	QHDCYCZJUGBNSW-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@H](C)c1nnnn1C	308677867	573688337	/nfs/dbraw/zinc/68/83/37/573688337.db2.gz	WRDOYEOAKAOQNA-JGVFFNPUSA-N	0	0	193.254	0.273	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NC1CC1	308421423	573686966	/nfs/dbraw/zinc/68/69/66/573686966.db2.gz	TWWXNXXIMIWNIQ-MRVPVSSYSA-N	0	0	184.239	0.385	10	30		ACEERN
N#Cc1nc([C@@H]2COCCO2)oc1N	85017154	573687090	/nfs/dbraw/zinc/68/70/90/573687090.db2.gz	BCAYQQGFOREMIC-LURJTMIESA-N	0	0	195.178	0.216	10	30		ACEERN
Cn1cc(-c2nc(C#N)c(N)o2)cn1	85016954	573687103	/nfs/dbraw/zinc/68/71/03/573687103.db2.gz	CAYADYJUOIFTOW-UHFFFAOYSA-N	0	0	189.178	0.529	10	30		ACEERN
O=C[C@H](O)[C@@H]1CCOC2(CCC2)C1	86908378	573687275	/nfs/dbraw/zinc/68/72/75/573687275.db2.gz	FNKBXBSYPVNOKB-BDAKNGLRSA-N	0	0	184.235	0.896	10	30		ACEERN
CC=NOC(=O)NCC(=O)OCC	308417137	573688216	/nfs/dbraw/zinc/68/82/16/573688216.db2.gz	NNGANMAKPUMJEX-UHFFFAOYSA-N	0	0	188.183	0.281	10	30		ACEERN
CCOCCc1nc(C#N)c(N)o1	85017010	573688010	/nfs/dbraw/zinc/68/80/10/573688010.db2.gz	SXYPVOPHIJSGNW-UHFFFAOYSA-N	0	0	181.195	0.707	10	30		ACEERN
N#Cc1nc(-c2ccon2)oc1N	85016947	573688046	/nfs/dbraw/zinc/68/80/46/573688046.db2.gz	JQAMXTZYKZPCIY-UHFFFAOYSA-N	0	0	176.135	0.783	10	30		ACEERN
C[C@H](O)C#Cc1cccc(CO)c1	238479527	573688066	/nfs/dbraw/zinc/68/80/66/573688066.db2.gz	BZFFMIWPZZPMGR-VIFPVBQESA-N	0	0	176.215	0.911	10	30		ACEERN
C[C@H]([NH2+]CC1(CO)COC1)[C@@H](C)C#N	308676246	573688074	/nfs/dbraw/zinc/68/80/74/573688074.db2.gz	WGGZEAQNVIWAGY-IUCAKERBSA-N	0	0	198.266	0.133	10	30		ACEERN
C[C@@H]1CC[C@H](C=NNCCO)C1	393549191	573688090	/nfs/dbraw/zinc/68/80/90/573688090.db2.gz	IPHYORATVCUSJV-BDAKNGLRSA-N	0	0	170.256	0.990	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@H](C)c1nnnn1C	308677866	573689620	/nfs/dbraw/zinc/68/96/20/573689620.db2.gz	WRDOYEOAKAOQNA-HTQZYQBOSA-N	0	0	193.254	0.273	10	30		ACEERN
C=C1C[C@](C)(CO)[C@@H](CO)C[C@@H]1O	238478763	573688163	/nfs/dbraw/zinc/68/81/63/573688163.db2.gz	VDIRHHSMAVQMKM-KXUCPTDWSA-N	0	0	186.251	0.304	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@H](C)c1cncnc1	308675274	573688349	/nfs/dbraw/zinc/68/83/49/573688349.db2.gz	VZZSYDVTDUWIIC-PSASIEDQSA-N	0	0	193.250	0.674	10	30		ACEERN
COCc1nnc2n1CCC[C@H]2C#N	259556514	573688266	/nfs/dbraw/zinc/68/82/66/573688266.db2.gz	DSIWFFYOEKMJRP-ZETCQYMHSA-N	0	0	192.222	0.825	10	30		ACEERN
C[C@@](O)(CC=O)[C@@H]1CCCOC1	224971295	573688267	/nfs/dbraw/zinc/68/82/67/573688267.db2.gz	QFYDJCBBLJLTHB-RKDXNWHRSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@@H]1NC(=O)[C@]1(C)CCC=O	238478660	573688274	/nfs/dbraw/zinc/68/82/74/573688274.db2.gz	DNTDVKURUFOLDN-POYBYMJQSA-N	0	0	155.197	0.490	10	30		ACEERN
C[C@@H]1CC[C@@H](C=NNCCO)C1	393549194	573688305	/nfs/dbraw/zinc/68/83/05/573688305.db2.gz	IPHYORATVCUSJV-RKDXNWHRSA-N	0	0	170.256	0.990	10	30		ACEERN
C#CC[C@@H](C)[NH2+][C@@H](C)c1nnnn1C	308677868	573688480	/nfs/dbraw/zinc/68/84/80/573688480.db2.gz	WRDOYEOAKAOQNA-SFYZADRCSA-N	0	0	193.254	0.273	10	30		ACEERN
C=C1C[C@](C)(CO)[C@H](CO)C[C@@H]1O	238478780	573688491	/nfs/dbraw/zinc/68/84/91/573688491.db2.gz	VDIRHHSMAVQMKM-LPEHRKFASA-N	0	0	186.251	0.304	10	30		ACEERN
C=C1CCC(=O)NC1	306512465	573688511	/nfs/dbraw/zinc/68/85/11/573688511.db2.gz	PVSSEMMPUSNWLU-UHFFFAOYSA-N	0	0	111.144	0.453	10	30		ACEERN
C/C=C/C#CC#CCO	237990688	573688559	/nfs/dbraw/zinc/68/85/59/573688559.db2.gz	KIQMNHYNDICVNQ-NSCUHMNNSA-N	0	0	120.151	0.562	10	30		ACEERN
N#Cc1c(N)nnn1-c1cccs1	259556475	573688623	/nfs/dbraw/zinc/68/86/23/573688623.db2.gz	DRWGMULROUNYAJ-UHFFFAOYSA-N	0	0	191.219	0.783	10	30		ACEERN
Cc1c(O)cc(O)c(C=NN)c1O	388248126	573688654	/nfs/dbraw/zinc/68/86/54/573688654.db2.gz	UPVAHWGXMOUDGN-UHFFFAOYSA-N	0	0	182.179	0.404	10	30		ACEERN
O=C[C@@H](O)[C@H]1CCOC2(CCC2)C1	86908376	573688660	/nfs/dbraw/zinc/68/86/60/573688660.db2.gz	FNKBXBSYPVNOKB-DTWKUNHWSA-N	0	0	184.235	0.896	10	30		ACEERN
CC[C@H](O)C(=O)N(CC)CCC#N	393548932	573688721	/nfs/dbraw/zinc/68/87/21/573688721.db2.gz	SOXKRDPODQWRNV-QMMMGPOBSA-N	0	0	184.239	0.519	10	30		ACEERN
C[C@@H](CC#N)NCN1CCC(=O)CC1	308674824	573688727	/nfs/dbraw/zinc/68/87/27/573688727.db2.gz	VXSJGIRNAZCHGV-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
N#Cc1nc([C@H]2COCCO2)oc1N	85017157	573688729	/nfs/dbraw/zinc/68/87/29/573688729.db2.gz	BCAYQQGFOREMIC-ZCFIWIBFSA-N	0	0	195.178	0.216	10	30		ACEERN
CC[C@H](C#N)NCc1cnn(C)n1	308417736	573688742	/nfs/dbraw/zinc/68/87/42/573688742.db2.gz	NQCIHTFZIKXOCC-SSDOTTSWSA-N	0	0	179.227	0.207	10	30		ACEERN
C[C@](O)(C=O)[C@H]1CCCOC1	224971747	573688836	/nfs/dbraw/zinc/68/88/36/573688836.db2.gz	OOTHWWLWIFQQAS-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H](O)C#C/C=C1/OCO[C@H]1C	238479062	573688870	/nfs/dbraw/zinc/68/88/70/573688870.db2.gz	ONGZEBLTPGZYQN-LSUQNPSCSA-N	0	0	168.192	0.647	10	30		ACEERN
C[C@H](O)C#C[C@H](O)c1ccoc1	238478889	573688898	/nfs/dbraw/zinc/68/88/98/573688898.db2.gz	JPTWIRPVUDPGJZ-CBAPKCEASA-N	0	0	166.176	0.697	10	30		ACEERN
C=C[C@H](O)[C@@H](C)[NH+]1CCOCC1	238478701	573688904	/nfs/dbraw/zinc/68/89/04/573688904.db2.gz	ZJRUBQMLLCONCE-BDAKNGLRSA-N	0	0	171.240	0.254	10	30		ACEERN
O=C[C@H]1CCO[C@]2(CCOC2)C1	86909528	573688906	/nfs/dbraw/zinc/68/89/06/573688906.db2.gz	PLLJUXKITHTWST-DTWKUNHWSA-N	0	0	170.208	0.771	10	30		ACEERN
O=C[C@H]1NCCc2c(F)cc(O)cc21	75740972	573688931	/nfs/dbraw/zinc/68/89/31/573688931.db2.gz	AMPWWWHITFBVCQ-SNVBAGLBSA-N	0	0	195.193	0.917	10	30		ACEERN
C#C[C@](O)(Cc1ccccc1)[C@H](C)O	238479514	573688952	/nfs/dbraw/zinc/68/89/52/573688952.db2.gz	HOSGXRGUXJUNDZ-JQWIXIFHSA-N	0	0	190.242	0.974	10	30		ACEERN
Cc1cc(C#N)c([O-])c([C@H]([NH3+])CO)c1	238478896	573689025	/nfs/dbraw/zinc/68/90/25/573689025.db2.gz	NIRMWADSBYEXTE-SECBINFHSA-N	0	0	192.218	0.564	10	30		ACEERN
COCCc1nc(C#N)c(N)o1	85017044	573689072	/nfs/dbraw/zinc/68/90/72/573689072.db2.gz	JJGFNEQZTBYBNS-UHFFFAOYSA-N	0	0	167.168	0.317	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@H](C)c1cncnc1	308675276	573689587	/nfs/dbraw/zinc/68/95/87/573689587.db2.gz	VZZSYDVTDUWIIC-SCZZXKLOSA-N	0	0	193.250	0.674	10	30		ACEERN
C=C[C@H](O)[C@@H](O)/C(C)=C\C	237982243	573689443	/nfs/dbraw/zinc/68/94/43/573689443.db2.gz	LHUPNIXYJYPMBF-RGGFDPLPSA-N	0	0	142.198	0.860	10	30		ACEERN
COCc1nnc2n1CCC[C@@H]2C#N	259556511	573689493	/nfs/dbraw/zinc/68/94/93/573689493.db2.gz	DSIWFFYOEKMJRP-SSDOTTSWSA-N	0	0	192.222	0.825	10	30		ACEERN
CS(=O)(=O)CCCC[C@@H]1CO1	126823746	573689665	/nfs/dbraw/zinc/68/96/65/573689665.db2.gz	GSAHRJOLSGYARW-SSDOTTSWSA-N	0	0	178.253	0.600	10	30		ACEERN
C[C@@]1(CO)C=CC(=O)C1	238478813	573689825	/nfs/dbraw/zinc/68/98/25/573689825.db2.gz	YJXBROUOTLYPCK-SSDOTTSWSA-N	0	0	126.155	0.514	10	30		ACEERN
C#CCC(=O)NCC1(O)CCC1	236486566	573689873	/nfs/dbraw/zinc/68/98/73/573689873.db2.gz	SRFRYIYGMDBZRI-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
O=C[C@@H]1CCO[C@]2(CCOC2)C1	86909522	573689957	/nfs/dbraw/zinc/68/99/57/573689957.db2.gz	PLLJUXKITHTWST-RKDXNWHRSA-N	0	0	170.208	0.771	10	30		ACEERN
C#CCCC(=O)N1CC(CCO)C1	393549383	573689990	/nfs/dbraw/zinc/68/99/90/573689990.db2.gz	AETWVVRAXBJSPX-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCC(=O)NCC1(O)CCCCC1	236486588	573690074	/nfs/dbraw/zinc/69/00/74/573690074.db2.gz	RGHFHAXCUZJTJJ-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C[C@H](CC#N)NCN1CCC(=O)CC1	308674823	573690083	/nfs/dbraw/zinc/69/00/83/573690083.db2.gz	VXSJGIRNAZCHGV-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@](CO)(C(=O)NO)c1ccccc1	238479532	573690104	/nfs/dbraw/zinc/69/01/04/573690104.db2.gz	IOIYJTQRMDRIFH-SNVBAGLBSA-N	0	0	195.218	0.442	10	30		ACEERN
C=CC(=O)[C@H](C)[C@@H](O)C=C	238478613	573690116	/nfs/dbraw/zinc/69/01/16/573690116.db2.gz	KGVPLOJWINGMPD-RQJHMYQMSA-N	0	0	140.182	0.925	10	30		ACEERN
N#C[C@H](CN1CC(O)C1)C(F)(F)F	236489891	573690295	/nfs/dbraw/zinc/69/02/95/573690295.db2.gz	GBBMGFOTWNCFJQ-RXMQYKEDSA-N	0	0	194.156	0.365	10	30		ACEERN
C=CCN1C(=O)OCC[C@@H]1CCO	259164918	573690344	/nfs/dbraw/zinc/69/03/44/573690344.db2.gz	CMKOZVPMGASJIK-QMMMGPOBSA-N	0	0	185.223	0.766	10	30		ACEERN
C[C@](O)(C=O)[C@@H]1CCCOC1	224971673	573690349	/nfs/dbraw/zinc/69/03/49/573690349.db2.gz	OOTHWWLWIFQQAS-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H](O)[C@@](C)(Cl)C#N	238478749	573690496	/nfs/dbraw/zinc/69/04/96/573690496.db2.gz	AYQSSQYVALHURE-WHFBIAKZSA-N	0	0	133.578	0.888	10	30		ACEERN
C#C[C@@H](O)C[C@H]1CCCO1	122062158	573690423	/nfs/dbraw/zinc/69/04/23/573690423.db2.gz	JBYNWGXPRSAABA-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@H](O)[C@@](C)(Cl)C=O	238478773	573690425	/nfs/dbraw/zinc/69/04/25/573690425.db2.gz	NPOICAWYJNIINF-WHFBIAKZSA-N	0	0	136.578	0.564	10	30		ACEERN
CCN(C[C@H](C)O)C(=O)CCC=O	308418617	573691169	/nfs/dbraw/zinc/69/11/69/573691169.db2.gz	NYECYRNRCKQJPE-QMMMGPOBSA-N	0	0	187.239	0.195	10	30		ACEERN
O=c1oc2cccnc2n1C[C@H]1CO1	83878308	573691171	/nfs/dbraw/zinc/69/11/71/573691171.db2.gz	YZYVRFDNAPWCNT-LURJTMIESA-N	0	0	192.174	0.388	10	30		ACEERN
COc1n[nH]cc2cc(C#N)nc1-2	259558545	573691234	/nfs/dbraw/zinc/69/12/34/573691234.db2.gz	CHQRWKLYQMAOEO-UHFFFAOYSA-N	0	0	174.163	0.838	10	30		ACEERN
Cc1ncc2n1C(=O)N[C@@H](C#N)C2	259556800	573691259	/nfs/dbraw/zinc/69/12/59/573691259.db2.gz	CDAJMCGGCJTGAL-ZCFIWIBFSA-N	0	0	176.179	0.198	10	30		ACEERN
O=c1[nH]c2ccc([C@H]3CO3)cc2[nH]1	259164958	573691273	/nfs/dbraw/zinc/69/12/73/573691273.db2.gz	GMGCGCICVGGAMC-MRVPVSSYSA-N	0	0	176.175	0.928	10	30		ACEERN
N#CCC1(Cn2cnccc2=O)CC1	83862431	573691303	/nfs/dbraw/zinc/69/13/03/573691303.db2.gz	HCOYXVBOGJJAOB-UHFFFAOYSA-N	0	0	189.218	0.937	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@@H](C)c1nnnn1C	308677869	573691308	/nfs/dbraw/zinc/69/13/08/573691308.db2.gz	WRDOYEOAKAOQNA-YUMQZZPRSA-N	0	0	193.254	0.273	10	30		ACEERN
Cc1nc(C#N)nc2ocnc12	238485518	573691310	/nfs/dbraw/zinc/69/13/10/573691310.db2.gz	WQADDYCIABBYGS-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
C=C1COC[C@](C)(CO)C1	238479852	573691319	/nfs/dbraw/zinc/69/13/19/573691319.db2.gz	KIZQYKOMYNNVCT-QMMMGPOBSA-N	0	0	142.198	0.962	10	30		ACEERN
C=C[C@]1(C)OC[C@](C)(CO)O1	238479951	573691337	/nfs/dbraw/zinc/69/13/37/573691337.db2.gz	DSCLPGHLVNSTKD-JGVFFNPUSA-N	0	0	158.197	0.686	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@@H](C)c1cncnc1	308675277	573691340	/nfs/dbraw/zinc/69/13/40/573691340.db2.gz	VZZSYDVTDUWIIC-WCBMZHEXSA-N	0	0	193.250	0.674	10	30		ACEERN
CC[C@H](C#N)OC(=O)CC1COC1	308419171	573691364	/nfs/dbraw/zinc/69/13/64/573691364.db2.gz	OFYZFCONNRZCNN-MRVPVSSYSA-N	0	0	183.207	0.868	10	30		ACEERN
C=C[C@H]1C[C@@](C)(CO)CO1	238479918	573691753	/nfs/dbraw/zinc/69/17/53/573691753.db2.gz	DAYMCMGYEJEJOO-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@H](NCc1ccoc1)/C(N)=N/O	130749510	573691484	/nfs/dbraw/zinc/69/14/84/573691484.db2.gz	WSSOODNVIPKQCB-LURJTMIESA-N	0	0	183.211	0.504	10	30		ACEERN
C=C[C@@H]1C[C@@](C)(CO)CO1	238479992	573691604	/nfs/dbraw/zinc/69/16/04/573691604.db2.gz	DAYMCMGYEJEJOO-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@H](C#N)CN(C)c1ncncc1N	86920121	573691610	/nfs/dbraw/zinc/69/16/10/573691610.db2.gz	CXUHKZJZTFIUFK-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
C#CCC(=O)NC1(CO)CCCC1	236482168	573691645	/nfs/dbraw/zinc/69/16/45/573691645.db2.gz	FAHNJQDJXHLYGQ-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
CCOC(CCNCC#N)OCC	238306535	573691659	/nfs/dbraw/zinc/69/16/59/573691659.db2.gz	AYBASVWASKKTLZ-UHFFFAOYSA-N	0	0	186.255	0.889	10	30		ACEERN
CCN(C)CC(=O)CC#N	259162371	573691698	/nfs/dbraw/zinc/69/16/98/573691698.db2.gz	GSMIJYVNBNADSJ-UHFFFAOYSA-N	0	0	140.186	0.421	10	30		ACEERN
C[C@@H](C#N)[C@@H](C)[NH2+]CC1(CO)COC1	308676244	573691726	/nfs/dbraw/zinc/69/17/26/573691726.db2.gz	WGGZEAQNVIWAGY-DTWKUNHWSA-N	0	0	198.266	0.133	10	30		ACEERN
CC(C)[C@@H](C#N)N1CCC[C@@H]1CO	259558607	573692832	/nfs/dbraw/zinc/69/28/32/573692832.db2.gz	UYJVGPYCCWYPJG-NXEZZACHSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCOC(=O)c1cc(N)nn1C	393550271	573692920	/nfs/dbraw/zinc/69/29/20/573692920.db2.gz	PEBNPFZJRJCQBH-UHFFFAOYSA-N	0	0	181.195	0.175	10	30		ACEERN
CS[C@@H](C)CNCC#N	122066471	573692932	/nfs/dbraw/zinc/69/29/32/573692932.db2.gz	VODLHKAVRJHVDY-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
O=c1oc2cccnc2n1C[C@@H]1CO1	83878298	573692609	/nfs/dbraw/zinc/69/26/09/573692609.db2.gz	YZYVRFDNAPWCNT-ZCFIWIBFSA-N	0	0	192.174	0.388	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@@H](C)c1cncnc1	308675278	573692791	/nfs/dbraw/zinc/69/27/91/573692791.db2.gz	VZZSYDVTDUWIIC-WPRPVWTQSA-N	0	0	193.250	0.674	10	30		ACEERN
C[C@H](C#N)[C@H](C)[NH2+]CC1(CO)COC1	308676241	573692710	/nfs/dbraw/zinc/69/27/10/573692710.db2.gz	WGGZEAQNVIWAGY-BDAKNGLRSA-N	0	0	198.266	0.133	10	30		ACEERN
C[C@@H](C#N)CN(C)c1ncncc1N	86920122	573692726	/nfs/dbraw/zinc/69/27/26/573692726.db2.gz	CXUHKZJZTFIUFK-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
C#CCC(CC#C)NC(=O)C(F)F	308419321	573692795	/nfs/dbraw/zinc/69/27/95/573692795.db2.gz	RWACTYFJGGQZQB-UHFFFAOYSA-N	0	0	185.173	0.783	10	30		ACEERN
C#CC[C@@H](O)C#CCO[C@H](C)OCC	238306287	573692752	/nfs/dbraw/zinc/69/27/52/573692752.db2.gz	ZTKHYPHWHHAPBG-GHMZBOCLSA-N	0	0	196.246	0.773	10	30		ACEERN
C[C@H](CC#N)N(C)c1ncncc1N	86920691	573692770	/nfs/dbraw/zinc/69/27/70/573692770.db2.gz	HDYYUZNIAMZOJJ-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
C#C[C@H](O)C#C/C=C/C	237991044	573692771	/nfs/dbraw/zinc/69/27/71/573692771.db2.gz	HEYSABKJENWLHU-WGAJWPLOSA-N	0	0	120.151	0.560	10	30		ACEERN
CC[C@H](NCc1ccoc1)/C(N)=N/O	130750881	573693763	/nfs/dbraw/zinc/69/37/63/573693763.db2.gz	VARQIFTUWANGSY-QMMMGPOBSA-N	0	0	197.238	0.894	10	30		ACEERN
O=CCn1c(=O)oc2cccnc21	83878335	573693778	/nfs/dbraw/zinc/69/37/78/573693778.db2.gz	TZNSSTDOLPUILE-UHFFFAOYSA-N	0	0	178.147	0.188	10	30		ACEERN
N#Cc1ccnc(NC/C=C\CO)n1	717540303	573693781	/nfs/dbraw/zinc/69/37/81/573693781.db2.gz	ZEGUHYQZYJTXCJ-UPHRSURJSA-N	0	0	190.206	0.309	10	30		ACEERN
C/C=C/C#CCCOCCO	237990943	573693798	/nfs/dbraw/zinc/69/37/98/573693798.db2.gz	FPUVGUZABTZTJY-NSCUHMNNSA-N	0	0	154.209	0.965	10	30		ACEERN
CC(C)[C@@]1(C)CC(=O)N(CCC=O)N1	257846980	573693866	/nfs/dbraw/zinc/69/38/66/573693866.db2.gz	LRAIFUYUEMCQPX-SNVBAGLBSA-N	0	0	198.266	0.727	10	30		ACEERN
C#CCCC(=O)OCC#CCOC	308419627	573693924	/nfs/dbraw/zinc/69/39/24/573693924.db2.gz	OGTXHJPRZOWYEV-UHFFFAOYSA-N	0	0	180.203	0.593	10	30		ACEERN
CN1c2c(n[nH]c2C#N)NCC1(C)C	259556650	573693928	/nfs/dbraw/zinc/69/39/28/573693928.db2.gz	DVFIDHMDXFAHIL-UHFFFAOYSA-N	0	0	191.238	0.922	10	30		ACEERN
CC(C)N(CC#N)[C@H]1CC[C@H]1O	642818142	573693947	/nfs/dbraw/zinc/69/39/47/573693947.db2.gz	ZVPYXVIUHPIWJO-DTWKUNHWSA-N	0	0	168.240	0.744	10	30		ACEERN
C[C@@H]([NH3+])c1cc(C#N)c(O)cc1[O-]	258086390	573694087	/nfs/dbraw/zinc/69/40/87/573694087.db2.gz	WFFDSYGZVQPNQK-RXMQYKEDSA-N	0	0	178.191	0.989	10	30		ACEERN
C[C@H]1CC[C@@H](C=O)c2nccc(=O)n21	238481940	573694166	/nfs/dbraw/zinc/69/41/66/573694166.db2.gz	CTEKFEFUJWTPEF-YUMQZZPRSA-N	0	0	192.218	0.881	10	30		ACEERN
CN(CC(=O)CC#N)c1cc[nH]c1	259164509	573694371	/nfs/dbraw/zinc/69/43/71/573694371.db2.gz	GWJAMOIETJTZCY-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
C=CCC(C(N)=O)(C(N)=O)[C@@H](C)CC	238307967	573694430	/nfs/dbraw/zinc/69/44/30/573694430.db2.gz	PWYJFHBZSRYEIR-ZETCQYMHSA-N	0	0	198.266	0.566	10	30		ACEERN
N#C[C@H](N)c1cc[nH]c1	259160860	573695632	/nfs/dbraw/zinc/69/56/32/573695632.db2.gz	VMMLCOHQIDZAJG-LURJTMIESA-N	0	0	121.143	0.538	10	30		ACEERN
Cc1ccc([C@@H](O)C=O)o1	238480856	573695652	/nfs/dbraw/zinc/69/56/52/573695652.db2.gz	HBBOJGSWGVTTAW-LURJTMIESA-N	0	0	140.138	0.820	10	30		ACEERN
C=C([C@H](C)O)[S@@](C)=O	238480826	573695208	/nfs/dbraw/zinc/69/52/08/573695208.db2.gz	WHMKWZXXQXTXOY-RNHFCUEFSA-N	0	0	134.200	0.259	10	30		ACEERN
O=CC1(c2cc[nH]c2)COC1	259162633	573695209	/nfs/dbraw/zinc/69/52/09/573695209.db2.gz	IVNIFYXRCOVHEG-UHFFFAOYSA-N	0	0	151.165	0.482	10	30		ACEERN
Cc1nc([C@@H](N)C#N)c(C)n1C	259558541	573695237	/nfs/dbraw/zinc/69/52/37/573695237.db2.gz	CHHFLIIHHUOHLF-ZETCQYMHSA-N	0	0	164.212	0.560	10	30		ACEERN
Cc1ncc2n1C(=O)N[C@H](C#N)C2	259556797	573695380	/nfs/dbraw/zinc/69/53/80/573695380.db2.gz	CDAJMCGGCJTGAL-LURJTMIESA-N	0	0	176.179	0.198	10	30		ACEERN
C[C@@H](CC#N)N(C)c1ncncc1N	86920688	573695582	/nfs/dbraw/zinc/69/55/82/573695582.db2.gz	HDYYUZNIAMZOJJ-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
Cc1nsc(C[C@H](N)C#N)n1	259556756	573695630	/nfs/dbraw/zinc/69/56/30/573695630.db2.gz	CCBJEPCKNYETOI-YFKPBYRVSA-N	0	0	168.225	0.240	10	30		ACEERN
NC(=O)CON=C1C[C@H]2C=CC[C@H]12	308419397	573695709	/nfs/dbraw/zinc/69/57/09/573695709.db2.gz	SATWVLUWICUNEM-RQJHMYQMSA-N	0	0	180.207	0.440	10	30		ACEERN
C#C[C@H](O)[C@@]1(C)CCCO1	122067595	573695727	/nfs/dbraw/zinc/69/57/27/573695727.db2.gz	MTCUHAVCXDLEDT-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
CCOC(OCC)[C@@H](O)CS	238312014	573695737	/nfs/dbraw/zinc/69/57/37/573695737.db2.gz	CXRDIIQITONQAX-LURJTMIESA-N	0	0	180.269	0.676	10	30		ACEERN
Cc1ccoc1[C@H](C#N)NC(N)=O	238481212	573695763	/nfs/dbraw/zinc/69/57/63/573695763.db2.gz	DECWRLWYJSZQDJ-LURJTMIESA-N	0	0	179.179	0.821	10	30		ACEERN
COC(=O)c1noc(C#N)c1[N+](=O)[O-]	259558680	573695793	/nfs/dbraw/zinc/69/57/93/573695793.db2.gz	IBXYXSXNFFRSQK-UHFFFAOYSA-N	0	0	197.106	0.241	10	30		ACEERN
C#CCN[C@@H](C#N)[C@H]1CCSC1	224570085	573695801	/nfs/dbraw/zinc/69/58/01/573695801.db2.gz	DAWAGZPMDPLFCP-IUCAKERBSA-N	0	0	180.276	0.854	10	30		ACEERN
C#CCC(=O)NC1(CO)CCC1	236482156	573695820	/nfs/dbraw/zinc/69/58/20/573695820.db2.gz	NYBAJXUTUXKRBE-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
Cc1cn(C[C@H](C)C#N)c(=O)[nH]c1=O	83892824	573695910	/nfs/dbraw/zinc/69/59/10/573695910.db2.gz	UTALOULANNBFPY-ZCFIWIBFSA-N	0	0	193.206	0.005	10	30		ACEERN
N#Cc1ccnc(NC/C=C/CO)n1	717540301	573695952	/nfs/dbraw/zinc/69/59/52/573695952.db2.gz	ZEGUHYQZYJTXCJ-OWOJBTEDSA-N	0	0	190.206	0.309	10	30		ACEERN
O=CCNc1cc[nH]c1	258887318	573700734	/nfs/dbraw/zinc/70/07/34/573700734.db2.gz	MRHVYCGBAJJBDF-UHFFFAOYSA-N	0	0	124.143	0.626	10	30		ACEERN
COc1cnn(C)c1CC=O	124907947	573700486	/nfs/dbraw/zinc/70/04/86/573700486.db2.gz	IMSSEQXDELBEIY-UHFFFAOYSA-N	0	0	154.169	0.170	10	30		ACEERN
C=CCN/C(C)=N\O	238482446	573700742	/nfs/dbraw/zinc/70/07/42/573700742.db2.gz	IDRHAZJKKREZJH-UHFFFAOYSA-N	0	0	114.148	0.570	10	30		ACEERN
COC(C)(C)CC(=O)NO	230938832	573700874	/nfs/dbraw/zinc/70/08/74/573700874.db2.gz	ASDDVQFGBXWUKV-UHFFFAOYSA-N	0	0	147.174	0.307	10	30		ACEERN
C=CCN1C(=S)N[C@@H](C)N[C@@H]1C	238482391	573701432	/nfs/dbraw/zinc/70/14/32/573701432.db2.gz	XENNYNCNVYUMPI-BQBZGAKWSA-N	0	0	185.296	0.644	10	30		ACEERN
N#CC1(OCCCO)CCC1	236496332	573699287	/nfs/dbraw/zinc/69/92/87/573699287.db2.gz	IBBDHCGICHWSNP-UHFFFAOYSA-N	0	0	155.197	0.832	10	30		ACEERN
C[C@@H]1C[C@@H]([NH+]2CCCC2)[C@H](C#N)CN1	259618369	573699319	/nfs/dbraw/zinc/69/93/19/573699319.db2.gz	HDHVGMDLQJWPNS-GMTAPVOTSA-N	0	0	193.294	0.972	10	30		ACEERN
C#C[C@H](O)[C@@H]1CCCCO1	122106073	573699498	/nfs/dbraw/zinc/69/94/98/573699498.db2.gz	NXCDSUDKPFWQHR-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
O=CCN1NC2(CCCCC2)CC1=O	257848999	573699515	/nfs/dbraw/zinc/69/95/15/573699515.db2.gz	OIYFKBLHBTWNQU-UHFFFAOYSA-N	0	0	196.250	0.625	10	30		ACEERN
C=C[C@]1(C)O[C@@H](O)CC1=O	238483262	573699540	/nfs/dbraw/zinc/69/95/40/573699540.db2.gz	JNKOIJVUIHMTEW-RQJHMYQMSA-N	0	0	142.154	0.239	10	30		ACEERN
C[C@@H](CCC#N)CS(C)(=O)=O	689819478	573699624	/nfs/dbraw/zinc/69/96/24/573699624.db2.gz	IRUSBRCDSIPINQ-ZETCQYMHSA-N	0	0	175.253	0.971	10	30		ACEERN
C=C[C@@](C)(F)CO	238483091	573699784	/nfs/dbraw/zinc/69/97/84/573699784.db2.gz	CCOSWAYGOFSFOW-RXMQYKEDSA-N	0	0	104.124	0.893	10	30		ACEERN
C#CCC(/C=C/C)(CO)CO	237996800	573699852	/nfs/dbraw/zinc/69/98/52/573699852.db2.gz	QADMZXMZCGXULS-GQCTYLIASA-N	0	0	154.209	0.557	10	30		ACEERN
CC=CC1=CC(=O)C[C@@H]1O	237997533	573699927	/nfs/dbraw/zinc/69/99/27/573699927.db2.gz	CMDMLKOYBMVUPY-SGJFDWMWSA-N	0	0	138.166	0.823	10	30		ACEERN
C[C@H](O)[C@H](C)OCCC=O	238482395	573700057	/nfs/dbraw/zinc/70/00/57/573700057.db2.gz	LHVICZVUQGXFRV-BQBZGAKWSA-N	0	0	146.186	0.361	10	30		ACEERN
C=C[C@]1(C)O[C@H](O)CC1=O	238483283	573700085	/nfs/dbraw/zinc/70/00/85/573700085.db2.gz	JNKOIJVUIHMTEW-BQBZGAKWSA-N	0	0	142.154	0.239	10	30		ACEERN
Cc1nc(C#N)c2cnccn12	238483136	573700112	/nfs/dbraw/zinc/70/01/12/573700112.db2.gz	RKVKURQIPINENR-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
C#CCC[NH2+]C[C@@H](C)C(=O)[O-]	69770022	573700136	/nfs/dbraw/zinc/70/01/36/573700136.db2.gz	OCOFHSJQENOYEI-SSDOTTSWSA-N	0	0	155.197	0.320	10	30		ACEERN
N#C[C@@]1(OCCO)CCCOC1	236509782	573700196	/nfs/dbraw/zinc/70/01/96/573700196.db2.gz	UYXOVKSCLHQADW-QMMMGPOBSA-N	0	0	171.196	0.068	10	30		ACEERN
N#C[C@@H](OCCO)C1CCC1	236508316	573700208	/nfs/dbraw/zinc/70/02/08/573700208.db2.gz	LEDBRYQKTJYGOZ-MRVPVSSYSA-N	0	0	155.197	0.688	10	30		ACEERN
C[C@@H]1C[C@H]([NH+]2CCCC2)[C@H](C#N)CN1	259618372	573700243	/nfs/dbraw/zinc/70/02/43/573700243.db2.gz	HDHVGMDLQJWPNS-MXWKQRLJSA-N	0	0	193.294	0.972	10	30		ACEERN
C#CCC[NH2+][C@@H](C)CC(=O)[O-]	69769163	573700276	/nfs/dbraw/zinc/70/02/76/573700276.db2.gz	CWPCJJBVXZMKOK-ZETCQYMHSA-N	0	0	155.197	0.463	10	30		ACEERN
C#CCC[C@H](O)[C@@H](O)C1CC1	236523558	573700357	/nfs/dbraw/zinc/70/03/57/573700357.db2.gz	XDPKYKUVOCKJQJ-IUCAKERBSA-N	0	0	154.209	0.532	10	30		ACEERN
CCO[C@H](C)CNC(=O)CCC=O	308425085	573700384	/nfs/dbraw/zinc/70/03/84/573700384.db2.gz	QPMWMGWIWXYABF-MRVPVSSYSA-N	0	0	187.239	0.507	10	30		ACEERN
N#C[C@]1(OCCO)CCCOCC1	236507706	573700564	/nfs/dbraw/zinc/70/05/64/573700564.db2.gz	GOPFZEHJWQQWGC-VIFPVBQESA-N	0	0	185.223	0.458	10	30		ACEERN
C=CSC[C@H](CO)OC[C@@H]1CO1	238698860	573700635	/nfs/dbraw/zinc/70/06/35/573700635.db2.gz	IKQGQGIXWBSVQV-JGVFFNPUSA-N	0	0	190.264	0.639	10	30		ACEERN
C#CCCC(=O)[C@H](O)C1CC1	236524948	573700650	/nfs/dbraw/zinc/70/06/50/573700650.db2.gz	LOMZMRRSBYTVOY-SECBINFHSA-N	0	0	152.193	0.740	10	30		ACEERN
O=C(C1=CCCO1)[C@@H](O)C1CC1	236519526	573700711	/nfs/dbraw/zinc/70/07/11/573700711.db2.gz	VUQFHXLZHQJCGZ-QMMMGPOBSA-N	0	0	168.192	0.631	10	30		ACEERN
C[C@H](CCC#N)CS(C)(=O)=O	689819462	573701050	/nfs/dbraw/zinc/70/10/50/573701050.db2.gz	IRUSBRCDSIPINQ-SSDOTTSWSA-N	0	0	175.253	0.971	10	30		ACEERN
N#Cc1cc(C[NH3+])ccc1C(=O)[O-]	306683549	573701157	/nfs/dbraw/zinc/70/11/57/573701157.db2.gz	WFAXDSWPGQGKGD-UHFFFAOYSA-N	0	0	176.175	0.715	10	30		ACEERN
C#C[C@H](O)CC[C@@H]1CCCO1	122101446	573701196	/nfs/dbraw/zinc/70/11/96/573701196.db2.gz	YXULUFMTIAGOJK-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
NC(=O)CNN=C1CCC12CCC2	308424846	573701210	/nfs/dbraw/zinc/70/12/10/573701210.db2.gz	VVUWDRAVLKEFTL-UHFFFAOYSA-N	0	0	181.239	0.381	10	30		ACEERN
N#CCc1nc(CO)cs1	83942589	573701327	/nfs/dbraw/zinc/70/13/27/573701327.db2.gz	XHWVZEFAMZNATM-UHFFFAOYSA-N	0	0	154.194	0.701	10	30		ACEERN
C=C[C@]1(C)NC(=O)[C@@H]2C[C@@H](S)CN21	238483169	573701581	/nfs/dbraw/zinc/70/15/81/573701581.db2.gz	IGPGAMDPOVUMBF-BKPPORCPSA-N	0	0	198.291	0.391	10	30		ACEERN
COc1cc(-c2nonc2C#N)on1	259558271	573701685	/nfs/dbraw/zinc/70/16/85/573701685.db2.gz	DWSUJZVNMYIBLH-UHFFFAOYSA-N	0	0	192.134	0.605	10	30		ACEERN
C#CCCCC(=O)N(C)[C@@H](C)CO	308425333	573701732	/nfs/dbraw/zinc/70/17/32/573701732.db2.gz	WIKOJUKBKWNGDA-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
C[C@@](Cl)(C#N)CO	238482134	573701887	/nfs/dbraw/zinc/70/18/87/573701887.db2.gz	OMTILNBLCKICDB-SCSAIBSYSA-N	0	0	119.551	0.500	10	30		ACEERN
C#C[C@@H](O)[C@@H]1C[C@@H]1C	122095647	573701888	/nfs/dbraw/zinc/70/18/88/573701888.db2.gz	GKPPOVPBBWVVBF-RRKCRQDMSA-N	0	0	110.156	0.637	10	30		ACEERN
C=CC(=O)[C@H]1CCOC1	83944431	573702036	/nfs/dbraw/zinc/70/20/36/573702036.db2.gz	HGWBBENVSGHJEK-LURJTMIESA-N	0	0	126.155	0.778	10	30		ACEERN
C[C@H](C#N)S(=O)(=O)NC1CCC1	83922163	573702058	/nfs/dbraw/zinc/70/20/58/573702058.db2.gz	PWFZIWFPAFHVFG-ZCFIWIBFSA-N	0	0	188.252	0.370	10	30		ACEERN
CC(C)N(C)S(=O)(=O)[C@@H](C)C#N	83920755	573702085	/nfs/dbraw/zinc/70/20/85/573702085.db2.gz	ZNAUACBMJOBHIJ-ZETCQYMHSA-N	0	0	190.268	0.568	10	30		ACEERN
N#CC1(c2nnc3n2CCOC3)CC1	259558256	573702171	/nfs/dbraw/zinc/70/21/71/573702171.db2.gz	DWMBVEFLGMBZQY-UHFFFAOYSA-N	0	0	190.206	0.363	10	30		ACEERN
CC(=O)/C(C)=N/[C@@H](C)[C@H](C)O	238483189	573702253	/nfs/dbraw/zinc/70/22/53/573702253.db2.gz	WIUSLZIMCNPQIH-VXQRKNCHSA-N	0	0	157.213	0.806	10	30		ACEERN
C[C@]1([C@@H](CO)CC=O)COC(=O)C1	238496913	573703183	/nfs/dbraw/zinc/70/31/83/573703183.db2.gz	ZWENYJLFJCHHHK-VXNVDRBHSA-N	0	0	186.207	0.137	10	30		ACEERN
CN1CC[NH+]=C1CC#N	108263528	573703193	/nfs/dbraw/zinc/70/31/93/573703193.db2.gz	GKUMSUVJPQQMRI-UHFFFAOYSA-N	0	0	123.159	0.244	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)N(C)C1CC1	83921077	573703128	/nfs/dbraw/zinc/70/31/28/573703128.db2.gz	JINSBAHIJRUIGE-LURJTMIESA-N	0	0	188.252	0.322	10	30		ACEERN
C=C[C@@H](O)CC1OCCO1	236519633	573703142	/nfs/dbraw/zinc/70/31/42/573703142.db2.gz	QXVARLXUOTVVHD-ZCFIWIBFSA-N	0	0	144.170	0.296	10	30		ACEERN
C=C1C[C@H]1C(=O)Nc1ccncn1	238015240	573703143	/nfs/dbraw/zinc/70/31/43/573703143.db2.gz	ZMBKFDWNMOHMMP-SSDOTTSWSA-N	0	0	175.191	0.991	10	30		ACEERN
C[C@]1(C=O)CCCCCS1(=O)=O	257849893	573704915	/nfs/dbraw/zinc/70/49/15/573704915.db2.gz	OQAMNYIFCDGZHU-MRVPVSSYSA-N	0	0	190.264	0.933	10	30		ACEERN
C#C[C@@H](C=C)[C@H](C)O	238483517	573703219	/nfs/dbraw/zinc/70/32/19/573703219.db2.gz	HNUPDPRVUBFIOY-BQBZGAKWSA-N	0	0	110.156	0.803	10	30		ACEERN
C=CC(=O)[C@@H]1CCCO1	83944416	573703532	/nfs/dbraw/zinc/70/35/32/573703532.db2.gz	BKIBPABKWNHEBU-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
C#CCCC(=O)[C@@H](O)C1CC1	236519634	573703317	/nfs/dbraw/zinc/70/33/17/573703317.db2.gz	LOMZMRRSBYTVOY-VIFPVBQESA-N	0	0	152.193	0.740	10	30		ACEERN
C[C@@]1(C=O)CC=C[C@@H](O)C1	238483592	573703318	/nfs/dbraw/zinc/70/33/18/573703318.db2.gz	QDCRSBBAZGJXCG-HTQZYQBOSA-N	0	0	140.182	0.903	10	30		ACEERN
N#Cc1nccc2c1OCO2	258099863	573703394	/nfs/dbraw/zinc/70/33/94/573703394.db2.gz	XSYRUWALBPJHPQ-UHFFFAOYSA-N	0	0	148.121	0.682	10	30		ACEERN
C=C1C[C@@H]1C(=O)Nc1cnccn1	238013105	573703404	/nfs/dbraw/zinc/70/34/04/573703404.db2.gz	FJPWOEAJYKZBBR-ZETCQYMHSA-N	0	0	175.191	0.991	10	30		ACEERN
C[C@H]1N=C(NC#N)OC1(C)C	238483884	573703448	/nfs/dbraw/zinc/70/34/48/573703448.db2.gz	FKOKAUDSINHZRU-RXMQYKEDSA-N	0	0	153.185	0.610	10	30		ACEERN
C#CC[C@H](O)CC1OCCO1	236508441	573703469	/nfs/dbraw/zinc/70/34/69/573703469.db2.gz	RZGXHVLFLRMRDY-ZETCQYMHSA-N	0	0	156.181	0.134	10	30		ACEERN
C=CC(=O)c1c[nH]nc1N	83944492	573704922	/nfs/dbraw/zinc/70/49/22/573704922.db2.gz	WPTDKRWBUXIWMQ-UHFFFAOYSA-N	0	0	137.142	0.361	10	30		ACEERN
C[C@@]1(C=O)CC=C[C@H](O)C1	238483606	573705400	/nfs/dbraw/zinc/70/54/00/573705400.db2.gz	QDCRSBBAZGJXCG-JGVFFNPUSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@@]1(C=O)Cc2ccccc2C(=O)N1	238484095	573704409	/nfs/dbraw/zinc/70/44/09/573704409.db2.gz	XMZAEVGUYPVCPI-NSHDSACASA-N	0	0	189.214	0.930	10	30		ACEERN
C=C1C[C@H]1C(=O)Nc1cnccn1	238015272	573704411	/nfs/dbraw/zinc/70/44/11/573704411.db2.gz	FJPWOEAJYKZBBR-SSDOTTSWSA-N	0	0	175.191	0.991	10	30		ACEERN
C#CCC(=O)N1CCC[C@H](CO)C1	236506555	573704540	/nfs/dbraw/zinc/70/45/40/573704540.db2.gz	KZGMUCLFWJJVTJ-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCCC[C@H]1O	236523491	573704568	/nfs/dbraw/zinc/70/45/68/573704568.db2.gz	IJVBOBNOLIIDFK-VHSXEESVSA-N	0	0	195.262	0.820	10	30		ACEERN
O=C(CS)N[C@H]1CCCSC1	122151018	573704632	/nfs/dbraw/zinc/70/46/32/573704632.db2.gz	BPFZAAKQYNUVPB-LURJTMIESA-N	0	0	191.321	0.928	10	30		ACEERN
C=CC[NH2+]Cc1oncc1C(=O)[O-]	393552909	573704734	/nfs/dbraw/zinc/70/47/34/573704734.db2.gz	FSVKLOWHFOLKOD-UHFFFAOYSA-N	0	0	182.179	0.648	10	30		ACEERN
C#CCC[C@@H](O)COCCOC=C	238699062	573704812	/nfs/dbraw/zinc/70/48/12/573704812.db2.gz	TWRFNQFARVOCAQ-SNVBAGLBSA-N	0	0	184.235	0.937	10	30		ACEERN
C=CC(=O)[C@H]1COCCO1	83944461	573704936	/nfs/dbraw/zinc/70/49/36/573704936.db2.gz	JFEZJJQPWHLQBH-SSDOTTSWSA-N	0	0	142.154	0.157	10	30		ACEERN
C=C1C[C@H]2C[C@@H]1C(=O)[C@@H]1O[C@H]21	238015957	573704962	/nfs/dbraw/zinc/70/49/62/573704962.db2.gz	WANFSIAYDNREIV-ITFKJWCVSA-N	0	0	150.177	0.919	10	30		ACEERN
C#CCN[C@]1(C#N)CS[C@@H](C)C1	86937229	573704986	/nfs/dbraw/zinc/70/49/86/573704986.db2.gz	WUTMLIRUQHQALN-DTWKUNHWSA-N	0	0	180.276	0.997	10	30		ACEERN
C=C1N=CC=CC1=O	238017052	573705010	/nfs/dbraw/zinc/70/50/10/573705010.db2.gz	ZWBTUOOEWSULRB-UHFFFAOYSA-N	0	0	107.112	0.710	10	30		ACEERN
CC(C#N)=C1NCCN1	108263531	573705715	/nfs/dbraw/zinc/70/57/15/573705715.db2.gz	RGPFQOWWHCFNBW-YFKPBYRVSA-N	0	0	123.159	0.148	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)CS1	86937020	573705716	/nfs/dbraw/zinc/70/57/16/573705716.db2.gz	DGZBUOVBANFNME-PHDIDXHHSA-N	0	0	142.227	0.733	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)N[C@@H]1C[C@H]1C	83922174	573705080	/nfs/dbraw/zinc/70/50/80/573705080.db2.gz	GDIVJGQVSLIDAC-DSYKOEDSSA-N	0	0	188.252	0.226	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)NC1CCC1	83922162	573705717	/nfs/dbraw/zinc/70/57/17/573705717.db2.gz	PWFZIWFPAFHVFG-LURJTMIESA-N	0	0	188.252	0.370	10	30		ACEERN
C[C@@]1(C=O)OC(=O)N2CCC[C@@H]21	238484133	573705135	/nfs/dbraw/zinc/70/51/35/573705135.db2.gz	SQJVLJMVOOWUMF-SVRRBLITSA-N	0	0	169.180	0.559	10	30		ACEERN
N#CCc1ncc(CO)s1	83942939	573705145	/nfs/dbraw/zinc/70/51/45/573705145.db2.gz	FJKHEPVRQJNEJD-UHFFFAOYSA-N	0	0	154.194	0.701	10	30		ACEERN
C[C@H](C#N)S(=O)(=O)N(C)C1CC1	83921079	573705153	/nfs/dbraw/zinc/70/51/53/573705153.db2.gz	JINSBAHIJRUIGE-ZCFIWIBFSA-N	0	0	188.252	0.322	10	30		ACEERN
C[C@@]1(C=O)CCC[C@@H]1O	238483937	573705206	/nfs/dbraw/zinc/70/52/06/573705206.db2.gz	JQLLRJHYOBYTLY-BQBZGAKWSA-N	0	0	128.171	0.736	10	30		ACEERN
C=CCN(C(N)=O)C(C)C	108260204	573705261	/nfs/dbraw/zinc/70/52/61/573705261.db2.gz	CLAQOMAIMBDXMZ-UHFFFAOYSA-N	0	0	142.202	0.962	10	30		ACEERN
C#CCN[C@@]1(C#N)CS[C@@H](C)C1	86937227	573705291	/nfs/dbraw/zinc/70/52/91/573705291.db2.gz	WUTMLIRUQHQALN-IUCAKERBSA-N	0	0	180.276	0.997	10	30		ACEERN
C[C@H]1C[C@](C#N)(NCCO)CS1	86937241	573705297	/nfs/dbraw/zinc/70/52/97/573705297.db2.gz	LKZCLEBXQMHAKB-JGVFFNPUSA-N	0	0	186.280	0.356	10	30		ACEERN
C=CC(=O)[C@H]1CCCO1	83944419	573705361	/nfs/dbraw/zinc/70/53/61/573705361.db2.gz	BKIBPABKWNHEBU-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
C#CCN[C@@]1(C#N)CS[C@H](C)C1	86937226	573705405	/nfs/dbraw/zinc/70/54/05/573705405.db2.gz	WUTMLIRUQHQALN-BDAKNGLRSA-N	0	0	180.276	0.997	10	30		ACEERN
Cc1nnc(-c2cc(C#N)on2)o1	259558826	573705437	/nfs/dbraw/zinc/70/54/37/573705437.db2.gz	WQKRWHNCKSBTTN-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
CC(C)N(C)S(=O)(=O)[C@H](C)C#N	83920757	573705613	/nfs/dbraw/zinc/70/56/13/573705613.db2.gz	ZNAUACBMJOBHIJ-SSDOTTSWSA-N	0	0	190.268	0.568	10	30		ACEERN
C=CC(=O)[C@@H]1COCCO1	83944457	573705687	/nfs/dbraw/zinc/70/56/87/573705687.db2.gz	JFEZJJQPWHLQBH-ZETCQYMHSA-N	0	0	142.154	0.157	10	30		ACEERN
C#CCCNC(=O)c1cc(N)c[nH]1	69767375	573705634	/nfs/dbraw/zinc/70/56/34/573705634.db2.gz	ROWMKDAMNFCQML-UHFFFAOYSA-N	0	0	177.207	0.350	10	30		ACEERN
C[C@H]1C[C@](N)(C#N)CS1	86937019	573705680	/nfs/dbraw/zinc/70/56/80/573705680.db2.gz	DGZBUOVBANFNME-WDSKDSINSA-N	0	0	142.227	0.733	10	30		ACEERN
CO[C@]12O[C@H]1C(C)(C)C=CC2=O	223298760	573707989	/nfs/dbraw/zinc/70/79/89/573707989.db2.gz	BIABLEDIKFCDRK-IONNQARKSA-N	0	0	168.192	0.893	10	30		ACEERN
O=C(CS)N[C@@H]1CCCSC1	122151310	573707362	/nfs/dbraw/zinc/70/73/62/573707362.db2.gz	BPFZAAKQYNUVPB-ZCFIWIBFSA-N	0	0	191.321	0.928	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CCCC[C@H]1O	236538442	573708020	/nfs/dbraw/zinc/70/80/20/573708020.db2.gz	IJVBOBNOLIIDFK-NXEZZACHSA-N	0	0	195.262	0.820	10	30		ACEERN
C#CCN(CC)C[C@@H](O)C(F)(F)F	308422420	573707529	/nfs/dbraw/zinc/70/75/29/573707529.db2.gz	PDOMGOLTXLJGJC-SSDOTTSWSA-N	0	0	195.184	0.865	10	30		ACEERN
C=C1C=C[C@H](C#N)O1	238017431	573707498	/nfs/dbraw/zinc/70/74/98/573707498.db2.gz	PFMPVGYFIZUFIN-ZCFIWIBFSA-N	0	0	107.112	0.979	10	30		ACEERN
C=C1C[C@@H]1[C@H](C)[C@@H]([NH3+])C(=O)[O-]	238477232	573707558	/nfs/dbraw/zinc/70/75/58/573707558.db2.gz	OJGYMABOCUEUFF-LYFYHCNISA-N	0	0	155.197	0.611	10	30		ACEERN
C[C@H](O)C#CCCCC#C[C@H](C)O	238477547	573707692	/nfs/dbraw/zinc/70/76/92/573707692.db2.gz	SDUBUKAFIIYGFS-QWRGUYRKSA-N	0	0	180.247	0.925	10	30		ACEERN
CN[C@@]1(C#N)CS[C@@H](C)C1	86937027	573707728	/nfs/dbraw/zinc/70/77/28/573707728.db2.gz	NQJUMVXVQGAFCN-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
CN[C@@]1(C#N)CS[C@H](C)C1	86937026	573707764	/nfs/dbraw/zinc/70/77/64/573707764.db2.gz	NQJUMVXVQGAFCN-RQJHMYQMSA-N	0	0	156.254	0.994	10	30		ACEERN
C#CCC[C@@H](O)[C@H](O)C1CC1	236536221	573707782	/nfs/dbraw/zinc/70/77/82/573707782.db2.gz	XDPKYKUVOCKJQJ-RKDXNWHRSA-N	0	0	154.209	0.532	10	30		ACEERN
C=C[C@H](O)CC1OCCO1	236531297	573707793	/nfs/dbraw/zinc/70/77/93/573707793.db2.gz	QXVARLXUOTVVHD-LURJTMIESA-N	0	0	144.170	0.296	10	30		ACEERN
C#CCCC[C@@H](O)CC1OCCO1	236543541	573707854	/nfs/dbraw/zinc/70/78/54/573707854.db2.gz	NUBBOPQJTJQUDS-SECBINFHSA-N	0	0	184.235	0.914	10	30		ACEERN
C=CCOCCC#C[C@H](C)O	238477691	573707879	/nfs/dbraw/zinc/70/78/79/573707879.db2.gz	IPQQOZPOQWMIHW-VIFPVBQESA-N	0	0	154.209	0.963	10	30		ACEERN
C#CCCC[C@H](O)CC1OCCO1	236530214	573708100	/nfs/dbraw/zinc/70/81/00/573708100.db2.gz	NUBBOPQJTJQUDS-VIFPVBQESA-N	0	0	184.235	0.914	10	30		ACEERN
C#C/C=C(\C)CCO	238477455	573708153	/nfs/dbraw/zinc/70/81/53/573708153.db2.gz	KQMGPULNJOFRJW-QPJJXVBHSA-N	0	0	110.156	0.948	10	30		ACEERN
N#CCC[C@@H]1COCC1=O	259559992	573708165	/nfs/dbraw/zinc/70/81/65/573708165.db2.gz	IHIYKUCTHRRROK-ZCFIWIBFSA-N	0	0	139.154	0.506	10	30		ACEERN
Cc1[nH]c(=O)n(CC=O)c1C	108264233	573708178	/nfs/dbraw/zinc/70/81/78/573708178.db2.gz	YUGGGPBDYZQKGA-UHFFFAOYSA-N	0	0	154.169	0.404	10	30		ACEERN
C=C[C@@]1(O)C(=O)CC[C@@H]1C	238477548	573708223	/nfs/dbraw/zinc/70/82/23/573708223.db2.gz	UPARAALAIXZVAZ-XPUUQOCRSA-N	0	0	140.182	0.903	10	30		ACEERN
Cc1cccc(C(N)=NN)c1F	75851318	573708274	/nfs/dbraw/zinc/70/82/74/573708274.db2.gz	SSTVFXXGNNEPSZ-UHFFFAOYSA-N	0	0	167.187	0.713	10	30		ACEERN
CN1C[C@H](F)[C@@H](C#N)C1	259561262	573708275	/nfs/dbraw/zinc/70/82/75/573708275.db2.gz	CJGWOCVZOOFUSO-WDSKDSINSA-N	0	0	128.150	0.410	10	30		ACEERN
C#C[C@@](C)(C#N)CCCO	238477771	573708431	/nfs/dbraw/zinc/70/84/31/573708431.db2.gz	YCNWXCKFFNPAMN-MRVPVSSYSA-N	0	0	137.182	0.922	10	30		ACEERN
CCCN(O)C(=O)[C@H]1CSCN1	396483489	573708480	/nfs/dbraw/zinc/70/84/80/573708480.db2.gz	HUJCIKIYRDFJMU-ZCFIWIBFSA-N	0	0	190.268	0.277	10	30		ACEERN
CN[C@H](C#N)COCC(F)F	130795348	573708521	/nfs/dbraw/zinc/70/85/21/573708521.db2.gz	XZGIRDFPIQYLML-RXMQYKEDSA-N	0	0	164.155	0.380	10	30		ACEERN
C#CCC[C@@H](O)[C@@H](O)C1CC1	236536095	573708720	/nfs/dbraw/zinc/70/87/20/573708720.db2.gz	XDPKYKUVOCKJQJ-BDAKNGLRSA-N	0	0	154.209	0.532	10	30		ACEERN
CO[C@@]12O[C@@H]1C(C)(C)C=CC2=O	223298705	573708810	/nfs/dbraw/zinc/70/88/10/573708810.db2.gz	BIABLEDIKFCDRK-APPZFPTMSA-N	0	0	168.192	0.893	10	30		ACEERN
C#CCC[C@@H](O)CC1OCCO1	236535921	573708885	/nfs/dbraw/zinc/70/88/85/573708885.db2.gz	QWHHCBKQANXIAT-MRVPVSSYSA-N	0	0	170.208	0.524	10	30		ACEERN
Cc1c(C)n(CC=O)c(=O)n1C	108265202	573708932	/nfs/dbraw/zinc/70/89/32/573708932.db2.gz	CKSQGUSAIQUFNB-UHFFFAOYSA-N	0	0	168.196	0.003	10	30		ACEERN
C=CC[C@H](C)n1cc(CCO)nn1	715003331	573708959	/nfs/dbraw/zinc/70/89/59/573708959.db2.gz	CGQXAGBOOOGZLQ-QMMMGPOBSA-N	0	0	181.239	0.950	10	30		ACEERN
Cc1cnc(C(N)=NN)s1	75851462	573709053	/nfs/dbraw/zinc/70/90/53/573709053.db2.gz	QZZKDKKFUAXBEF-UHFFFAOYSA-N	0	0	156.214	0.031	10	30		ACEERN
C[C@H]1CC[C@@](Cl)(C=O)C(=O)O1	238490702	573709106	/nfs/dbraw/zinc/70/91/06/573709106.db2.gz	ZNNWENAWZUILPR-CAHLUQPWSA-N	0	0	176.599	0.888	10	30		ACEERN
C#CCC[C@@H]1COCC[C@H]1O	236532889	573709135	/nfs/dbraw/zinc/70/91/35/573709135.db2.gz	GCVFFKAFEXBPJV-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
C[C@H]1C/C(=N\NC(N)=S)CS1	86941502	573709163	/nfs/dbraw/zinc/70/91/63/573709163.db2.gz	XKEFLLQQPSHIFR-FMAAMLBYSA-N	0	0	189.309	0.701	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCC[C@H]1O	236539013	573709230	/nfs/dbraw/zinc/70/92/30/573709230.db2.gz	XURHYVGFYMXDJX-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
CN1C[C@@H](F)[C@H](C#N)C1	259561239	573709307	/nfs/dbraw/zinc/70/93/07/573709307.db2.gz	CJGWOCVZOOFUSO-PHDIDXHHSA-N	0	0	128.150	0.410	10	30		ACEERN
CCCN(O)C(=O)[C@@H]1CSCN1	396483487	573709337	/nfs/dbraw/zinc/70/93/37/573709337.db2.gz	HUJCIKIYRDFJMU-LURJTMIESA-N	0	0	190.268	0.277	10	30		ACEERN
C[C@]1(O)CC[C@H](C=O)C[C@@]1(C)O	238490849	573709355	/nfs/dbraw/zinc/70/93/55/573709355.db2.gz	CXPSFKLEOOPOOM-XHNCKOQMSA-N	0	0	172.224	0.487	10	30		ACEERN
O=C[C@H](O)CCC1CC1	236539636	573709465	/nfs/dbraw/zinc/70/94/65/573709465.db2.gz	JJFRULZCGMPVHZ-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
Cc1c(C)n(CC#N)c(=O)n1C	108264824	573709619	/nfs/dbraw/zinc/70/96/19/573709619.db2.gz	CQWGSFAEANYWGU-UHFFFAOYSA-N	0	0	165.196	0.327	10	30		ACEERN
C=C1COC(=O)C2=CC(=O)C[C@H]12	238012511	573709649	/nfs/dbraw/zinc/70/96/49/573709649.db2.gz	SFAOZKZVEIPPNX-SSDOTTSWSA-N	0	0	164.160	0.615	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCCC[C@H]1O	236541726	573709687	/nfs/dbraw/zinc/70/96/87/573709687.db2.gz	WTRGBQNJBOHWSS-NXEZZACHSA-N	0	0	195.262	0.820	10	30		ACEERN
C[C@@H]1C/C(=N\NC(N)=S)CS1	86941499	573709714	/nfs/dbraw/zinc/70/97/14/573709714.db2.gz	XKEFLLQQPSHIFR-HZOQHOJKSA-N	0	0	189.309	0.701	10	30		ACEERN
CN1C[C@@H](C#N)[C@@H](F)C1	259561251	573709752	/nfs/dbraw/zinc/70/97/52/573709752.db2.gz	CJGWOCVZOOFUSO-RITPCOANSA-N	0	0	128.150	0.410	10	30		ACEERN
CCOC(=O)C1=CNC=CC(=O)C1	198514272	573709810	/nfs/dbraw/zinc/70/98/10/573709810.db2.gz	LWJJJFPVSNPKRE-UHFFFAOYSA-N	0	0	181.191	0.510	10	30		ACEERN
C[C@]1(O)CC[C@@](C)(C=O)OC1	238490592	573709886	/nfs/dbraw/zinc/70/98/86/573709886.db2.gz	NGJHPHGCCYPHHP-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
C=C[C@@H](CO)[C@@H](O)c1ccccn1	238700733	573710632	/nfs/dbraw/zinc/71/06/32/573710632.db2.gz	SPIDLRLWZLWZQX-WCBMZHEXSA-N	0	0	179.219	0.910	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCCC[C@H]1O	236530666	573709910	/nfs/dbraw/zinc/70/99/10/573709910.db2.gz	WTRGBQNJBOHWSS-VHSXEESVSA-N	0	0	195.262	0.820	10	30		ACEERN
Cc1ccc([C@H](O)C=O)o1	238490864	573709970	/nfs/dbraw/zinc/70/99/70/573709970.db2.gz	HBBOJGSWGVTTAW-ZCFIWIBFSA-N	0	0	140.138	0.820	10	30		ACEERN
C[C@H]1CCC2(OCCO2)[C@H]1C=O	238490913	573709973	/nfs/dbraw/zinc/70/99/73/573709973.db2.gz	KCKFEZXSCSSUDA-YUMQZZPRSA-N	0	0	170.208	0.975	10	30		ACEERN
C[C@@H]1C(=O)C=C2CCC(=O)N21	238490769	573710067	/nfs/dbraw/zinc/71/00/67/573710067.db2.gz	RCQOWMFOMVNDMS-RXMQYKEDSA-N	0	0	151.165	0.464	10	30		ACEERN
C=CC[C@@H](O)CC1OCCO1	236534399	573710085	/nfs/dbraw/zinc/71/00/85/573710085.db2.gz	GYBSYWMIIPSZMR-SSDOTTSWSA-N	0	0	158.197	0.686	10	30		ACEERN
C[C@H](CCO)N[C@H]1CCCO[C@H]1C#N	308693528	573710143	/nfs/dbraw/zinc/71/01/43/573710143.db2.gz	NEXCXCGFANCMNL-UTLUCORTSA-N	0	0	198.266	0.418	10	30		ACEERN
C#CCC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1	236539377	573710184	/nfs/dbraw/zinc/71/01/84/573710184.db2.gz	FFANKPOOKWDEEV-IVZWLZJFSA-N	0	0	193.246	0.239	10	30		ACEERN
Cc1csc(C(N)=NN)n1	75851460	573710252	/nfs/dbraw/zinc/71/02/52/573710252.db2.gz	FPQAOYQSXRSQRA-UHFFFAOYSA-N	0	0	156.214	0.031	10	30		ACEERN
C[C@](N)(C#N)CCOCC(F)F	130787435	573710364	/nfs/dbraw/zinc/71/03/64/573710364.db2.gz	WSQMICWQQQQWPM-SSDOTTSWSA-N	0	0	178.182	0.899	10	30		ACEERN
C[C@@]1(C=O)CCCCCS1(=O)=O	257850417	573710380	/nfs/dbraw/zinc/71/03/80/573710380.db2.gz	OQAMNYIFCDGZHU-QMMMGPOBSA-N	0	0	190.264	0.933	10	30		ACEERN
CN1C[C@@H](F)[C@@H](C#N)C1	259561232	573710590	/nfs/dbraw/zinc/71/05/90/573710590.db2.gz	CJGWOCVZOOFUSO-NTSWFWBYSA-N	0	0	128.150	0.410	10	30		ACEERN
C[C@H]1OC(C)(C)OC[C@@H]1C=O	238492840	573712086	/nfs/dbraw/zinc/71/20/86/573712086.db2.gz	MXNAITHCJAPQGQ-RQJHMYQMSA-N	0	0	158.197	0.973	10	30		ACEERN
C[C@H](O)C(=O)C#Cc1ccccc1	197502242	573712177	/nfs/dbraw/zinc/71/21/77/573712177.db2.gz	JUEMHLGQNOODPD-VIFPVBQESA-N	0	0	174.199	0.988	10	30		ACEERN
CCn1cc(N)nc1CS	257854120	573712399	/nfs/dbraw/zinc/71/23/99/573712399.db2.gz	CRYRYQHLEFLFTD-UHFFFAOYSA-N	0	0	157.242	0.915	10	30		ACEERN
N/N=C(/N)c1nc2ccccc2o1	75851449	573712419	/nfs/dbraw/zinc/71/24/19/573712419.db2.gz	OHJXSLZLWBGDKY-UHFFFAOYSA-N	0	0	176.179	0.407	10	30		ACEERN
C[C@H]1OC(C)(C)OC[C@H]1C=O	238492897	573712426	/nfs/dbraw/zinc/71/24/26/573712426.db2.gz	MXNAITHCJAPQGQ-RNFRBKRXSA-N	0	0	158.197	0.973	10	30		ACEERN
C#CC[C@@H](O)CC1OCCO1	236550550	573712498	/nfs/dbraw/zinc/71/24/98/573712498.db2.gz	RZGXHVLFLRMRDY-SSDOTTSWSA-N	0	0	156.181	0.134	10	30		ACEERN
C#CCC(=O)NC[C@H]1CCC[C@@H]1O	236547259	573713078	/nfs/dbraw/zinc/71/30/78/573713078.db2.gz	XURHYVGFYMXDJX-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CCCC(=O)OCCC=O	79028879	573712712	/nfs/dbraw/zinc/71/27/12/573712712.db2.gz	KBAYBHLFXROLTE-UHFFFAOYSA-N	0	0	144.170	0.919	10	30		ACEERN
C#CCC[C@H]1COCC[C@@H]1O	236555771	573712877	/nfs/dbraw/zinc/71/28/77/573712877.db2.gz	GCVFFKAFEXBPJV-IUCAKERBSA-N	0	0	154.209	0.797	10	30		ACEERN
CC#CC#C[C@H](C)O	238021197	573712930	/nfs/dbraw/zinc/71/29/30/573712930.db2.gz	BOQYSICPMSFKON-ZETCQYMHSA-N	0	0	108.140	0.394	10	30		ACEERN
C#CCON=C(C)[C@@H]1COCCO1	393554604	573712948	/nfs/dbraw/zinc/71/29/48/573712948.db2.gz	ZXPUVVOPIPAHDQ-VIFPVBQESA-N	0	0	183.207	0.428	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCCC[C@@H]1O	236546382	573713036	/nfs/dbraw/zinc/71/30/36/573713036.db2.gz	WTRGBQNJBOHWSS-ZJUUUORDSA-N	0	0	195.262	0.820	10	30		ACEERN
C/C=C/[C@@H]1C[C@@]1(N)C#N	238042290	573723358	/nfs/dbraw/zinc/72/33/58/573723358.db2.gz	FPGAMYWMKKVXRD-WUCZRCLBSA-N	0	0	122.171	0.803	10	30		ACEERN
C[C@H](C#N)c1nc[nH]n1	108280023	573713107	/nfs/dbraw/zinc/71/31/07/573713107.db2.gz	UICFGIAMKYBVND-SCSAIBSYSA-N	0	0	122.131	0.432	10	30		ACEERN
C#CC[C@@H](O)C1(O)CCCC1	236550429	573713112	/nfs/dbraw/zinc/71/31/12/573713112.db2.gz	YHUGVJHEFSNSIJ-MRVPVSSYSA-N	0	0	154.209	0.676	10	30		ACEERN
COc1c(O)cc(CO)cc1C#N	258096152	573713121	/nfs/dbraw/zinc/71/31/21/573713121.db2.gz	XIQOMJNBKULPJS-UHFFFAOYSA-N	0	0	179.175	0.765	10	30		ACEERN
COCCCc1ncc(CC=O)o1	258101903	573713241	/nfs/dbraw/zinc/71/32/41/573713241.db2.gz	NPBWVPJJBSUNLG-UHFFFAOYSA-N	0	0	183.207	0.995	10	30		ACEERN
C=CCN[C@]1(C#N)CO[C@H](C)C1	401423846	573713201	/nfs/dbraw/zinc/71/32/01/573713201.db2.gz	VCJVGUYGJREBDL-RKDXNWHRSA-N	0	0	166.224	0.833	10	30		ACEERN
C=C[C@@H](O)C#CC#CC	238021318	573713214	/nfs/dbraw/zinc/71/32/14/573713214.db2.gz	UYVBDUZHBDESPJ-MRVPVSSYSA-N	0	0	120.151	0.560	10	30		ACEERN
N#Cc1nc(N)cc(-c2ccccn2)n1	259562308	573715577	/nfs/dbraw/zinc/71/55/77/573715577.db2.gz	FGQIJQUJQGRTOH-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C[S@+]1CCC[C@@H]1C(=O)[O-]	238494491	573717307	/nfs/dbraw/zinc/71/73/07/573717307.db2.gz	MROYRXAJAAAPTM-MLUIRONXSA-O	0	0	147.219	0.482	10	30		ACEERN
C#CCCNC(=O)CCOC	69791969	573715680	/nfs/dbraw/zinc/71/56/80/573715680.db2.gz	ITDXHYVOTFWLCU-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
CC(=O)/C(CSC(N)=[NH2+])=N\[O-]	238039054	573715712	/nfs/dbraw/zinc/71/57/12/573715712.db2.gz	KUMLZHAERDQRHE-YWEYNIOJSA-N	0	0	175.213	0.032	10	30		ACEERN
C=C1OC(=O)O[C@@H]1[C@H](O)/C=C/C	238038818	573715873	/nfs/dbraw/zinc/71/58/73/573715873.db2.gz	SKWKHEBEZOTRKM-OHUBKANTSA-N	0	0	170.164	0.973	10	30		ACEERN
CC(=O)C(=CN)NC(=O)C(F)(F)F	238039298	573715936	/nfs/dbraw/zinc/71/59/36/573715936.db2.gz	URBSXXHJJPLFCZ-DUXPYHPUSA-N	0	0	196.128	0.054	10	30		ACEERN
N#Cc1cc(N)nc(-c2ccccn2)n1	259172373	573716012	/nfs/dbraw/zinc/71/60/12/573716012.db2.gz	GWDGUNQASVUMTP-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C[C@@H](CC#N)N1CCC1	108280074	573716022	/nfs/dbraw/zinc/71/60/22/573716022.db2.gz	JZUGBSDFPHOFQT-ZETCQYMHSA-N	0	0	124.187	0.994	10	30		ACEERN
C[C@@]1(CO)C[C@]1(Cl)C=O	238494509	573717425	/nfs/dbraw/zinc/71/74/25/573717425.db2.gz	HXLGWGJTORPMPS-WDSKDSINSA-N	0	0	148.589	0.565	10	30		ACEERN
CC(COC(C)C)=NN[C@@H](C)CO	393555559	573717427	/nfs/dbraw/zinc/71/74/27/573717427.db2.gz	MLOWIGXTVXGXGM-QMMMGPOBSA-N	0	0	188.271	0.758	10	30		ACEERN
C[C@@H](C#N)c1nc(N)n[nH]1	108280750	573716092	/nfs/dbraw/zinc/71/60/92/573716092.db2.gz	UXQLINNXFKNGQU-VKHMYHEASA-N	0	0	137.146	0.014	10	30		ACEERN
CC(C)[C@]1(C)CC(=O)N(CC=O)N1C	257855204	573717429	/nfs/dbraw/zinc/71/74/29/573717429.db2.gz	NMNBZKGUUMOJQV-JTQLQIEISA-N	0	0	198.266	0.679	10	30		ACEERN
N#CCCCn1ccnn1	108280723	573716167	/nfs/dbraw/zinc/71/61/67/573716167.db2.gz	UEWXRVBDMOBPQG-UHFFFAOYSA-N	0	0	136.158	0.582	10	30		ACEERN
C=C1CCC2(C[C@@H]1O)OCCO2	197529068	573717434	/nfs/dbraw/zinc/71/74/34/573717434.db2.gz	FDGWPVGPQQPDGC-QMMMGPOBSA-N	0	0	170.208	0.831	10	30		ACEERN
C#CCCC(=O)N1CCC[C@H](O)C1	236543835	573716213	/nfs/dbraw/zinc/71/62/13/573716213.db2.gz	VEVRXHVFHSZABX-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
O=C(CCS)O[C@@H]1CCOC1	236572416	573716294	/nfs/dbraw/zinc/71/62/94/573716294.db2.gz	OBPGMQOHQQILHY-ZCFIWIBFSA-N	0	0	176.237	0.638	10	30		ACEERN
CC#CSC[C@@H]([NH3+])C(=O)[O-]	238038926	573716432	/nfs/dbraw/zinc/71/64/32/573716432.db2.gz	PVKUINHXOASNDO-RXMQYKEDSA-N	0	0	159.210	0.112	10	30		ACEERN
C=C1C(=O)OC2(CCCC2)[C@@H]1O	197537581	573717451	/nfs/dbraw/zinc/71/74/51/573717451.db2.gz	IZLDRFXNQKNMFU-SSDOTTSWSA-N	0	0	168.192	0.773	10	30		ACEERN
C[C@H](C=O)Cn1ccnc1	108280803	573716527	/nfs/dbraw/zinc/71/65/27/573716527.db2.gz	IIPWGIPQHAFGSG-ZETCQYMHSA-N	0	0	138.170	0.718	10	30		ACEERN
O=C(CCS)N[C@@H]1CCCOC1	236570095	573716566	/nfs/dbraw/zinc/71/65/66/573716566.db2.gz	NWUZJVAMLWWQSB-SSDOTTSWSA-N	0	0	189.280	0.602	10	30		ACEERN
CC(C)C[C@H]1COC[C@]1(N)C#N	642818316	573716663	/nfs/dbraw/zinc/71/66/63/573716663.db2.gz	RPBFLUWMXCQXFC-DTWKUNHWSA-N	0	0	168.240	0.900	10	30		ACEERN
C=CCOCCN[C@@H](C)C(=O)OC	393555705	573716829	/nfs/dbraw/zinc/71/68/29/573716829.db2.gz	RFRQGIAMRFEONE-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
CC(=O)C(=CN)NC(=O)C(C)(C)C	238039251	573716892	/nfs/dbraw/zinc/71/68/92/573716892.db2.gz	MFGWAWMQSUPLIQ-FNORWQNLSA-N	0	0	184.239	0.538	10	30		ACEERN
C#CCCNS(=O)(=O)C(F)F	69792031	573716903	/nfs/dbraw/zinc/71/69/03/573716903.db2.gz	LZWSVAFUSVDADU-UHFFFAOYSA-N	0	0	183.179	0.152	10	30		ACEERN
C=C[C@]1(C)OC[C@@](C)(CO)O1	238494106	573716904	/nfs/dbraw/zinc/71/69/04/573716904.db2.gz	DSCLPGHLVNSTKD-HTQZYQBOSA-N	0	0	158.197	0.686	10	30		ACEERN
C#CCCNc1ncccc1C(N)=O	69790844	573716943	/nfs/dbraw/zinc/71/69/43/573716943.db2.gz	RXMZSSBFNYHRCY-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
CC#C[C@@H](C)COCCO	238039359	573717097	/nfs/dbraw/zinc/71/70/97/573717097.db2.gz	DEGFGGAOXICMJV-MRVPVSSYSA-N	0	0	142.198	0.655	10	30		ACEERN
CCN(C[C@@H](C)C#N)[C@@H]1COC[C@H]1O	687981206	573717150	/nfs/dbraw/zinc/71/71/50/573717150.db2.gz	GNJYZLOECHMXIG-IVZWLZJFSA-N	0	0	198.266	0.228	10	30		ACEERN
C=C[C@@H]1C[C@](C)(CO)CO1	238494141	573717176	/nfs/dbraw/zinc/71/71/76/573717176.db2.gz	DAYMCMGYEJEJOO-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
C#CCC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1	236570214	573717251	/nfs/dbraw/zinc/71/72/51/573717251.db2.gz	FFANKPOOKWDEEV-AEJSXWLSSA-N	0	0	193.246	0.239	10	30		ACEERN
C[C@@]1(O)C(=O)N[C@@H]1C#C[Si](C)(C)C	238494794	573717339	/nfs/dbraw/zinc/71/73/39/573717339.db2.gz	IJWQXZIVWRLNAV-APPZFPTMSA-N	0	0	197.310	0.117	10	30		ACEERN
C[C@@]1(O)C(=O)C=Cc2ccncc21	238494886	573717582	/nfs/dbraw/zinc/71/75/82/573717582.db2.gz	WNBJEURGYHROAZ-JTQLQIEISA-N	0	0	175.187	0.885	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCCC[C@@H]1O	236566071	573717618	/nfs/dbraw/zinc/71/76/18/573717618.db2.gz	IJVBOBNOLIIDFK-UWVGGRQHSA-N	0	0	195.262	0.820	10	30		ACEERN
CCCOCCCNCC#N	130965786	573717699	/nfs/dbraw/zinc/71/76/99/573717699.db2.gz	RFELPLQPJVTKBJ-UHFFFAOYSA-N	0	0	156.229	0.916	10	30		ACEERN
CC(C)C1CN(CC=O)C1	108281201	573717765	/nfs/dbraw/zinc/71/77/65/573717765.db2.gz	IRHPBKIQDOTSRW-UHFFFAOYSA-N	0	0	141.214	0.773	10	30		ACEERN
C#CCCNC(=O)CCS	236567930	573717948	/nfs/dbraw/zinc/71/79/48/573717948.db2.gz	MWNZNXWTOYBPML-UHFFFAOYSA-N	0	0	157.238	0.446	10	30		ACEERN
C=C[C@H]1C[C@](C)(CO)CO1	238494080	573717956	/nfs/dbraw/zinc/71/79/56/573717956.db2.gz	DAYMCMGYEJEJOO-JGVFFNPUSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@@H](C=O)Cn1cnnc1	108280871	573717996	/nfs/dbraw/zinc/71/79/96/573717996.db2.gz	KVJZJONSPZJHQJ-ZCFIWIBFSA-N	0	0	139.158	0.113	10	30		ACEERN
C=C[C@H](C)[C@@H](C#CC=O)NC(=O)OC	238319325	573718027	/nfs/dbraw/zinc/71/80/27/573718027.db2.gz	QAUKYEIJSZLRBR-DTWKUNHWSA-N	0	0	195.218	0.735	10	30		ACEERN
CC#CCCN1C(=O)CC[C@@H]1O	238030102	573718070	/nfs/dbraw/zinc/71/80/70/573718070.db2.gz	MXTFSLITKTVEEC-QMMMGPOBSA-N	0	0	167.208	0.341	10	30		ACEERN
C[C@H]1OC(CC=O)O[C@H](C)C1=O	238494481	573718207	/nfs/dbraw/zinc/71/82/07/573718207.db2.gz	YZWNPODMQLPCBK-PHDIDXHHSA-N	0	0	172.180	0.294	10	30		ACEERN
C=CCOCCN[C@H](C)C(=O)OC	393555704	573718384	/nfs/dbraw/zinc/71/83/84/573718384.db2.gz	RFRQGIAMRFEONE-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
CC(C)NC(N=N)NCCCCF	393555700	573718434	/nfs/dbraw/zinc/71/84/34/573718434.db2.gz	RFEDXGLBLSWFOP-UHFFFAOYSA-N	0	0	190.266	0.553	10	30		ACEERN
COCc1nc(CC#N)ns1	259562567	573718477	/nfs/dbraw/zinc/71/84/77/573718477.db2.gz	CMQHGEJIWKTOJK-UHFFFAOYSA-N	0	0	169.209	0.751	10	30		ACEERN
CC#CCCC(C)(CO)CO	238027794	573718505	/nfs/dbraw/zinc/71/85/05/573718505.db2.gz	GGDNLPDFBXUPLB-UHFFFAOYSA-N	0	0	156.225	0.781	10	30		ACEERN
C[C@@]1(CO)C[C@@]1(Cl)C=O	238494369	573718544	/nfs/dbraw/zinc/71/85/44/573718544.db2.gz	HXLGWGJTORPMPS-NTSWFWBYSA-N	0	0	148.589	0.565	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CCC[C@@H]1O	236565853	573718617	/nfs/dbraw/zinc/71/86/17/573718617.db2.gz	XURHYVGFYMXDJX-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C1C(=O)OC2(CCCC2)[C@H]1O	197537573	573718689	/nfs/dbraw/zinc/71/86/89/573718689.db2.gz	IZLDRFXNQKNMFU-ZETCQYMHSA-N	0	0	168.192	0.773	10	30		ACEERN
CC(COC(C)C)=NN[C@H](C)CO	393555558	573720351	/nfs/dbraw/zinc/72/03/51/573720351.db2.gz	MLOWIGXTVXGXGM-MRVPVSSYSA-N	0	0	188.271	0.758	10	30		ACEERN
C[C@H](C=O)Cn1cnnc1	108280870	573720352	/nfs/dbraw/zinc/72/03/52/573720352.db2.gz	KVJZJONSPZJHQJ-LURJTMIESA-N	0	0	139.158	0.113	10	30		ACEERN
O=C(CCS)OC1COC1	236572075	573720366	/nfs/dbraw/zinc/72/03/66/573720366.db2.gz	ZTLGCMFDHCSTGZ-UHFFFAOYSA-N	0	0	162.210	0.248	10	30		ACEERN
O=C(CCS)O[C@H]1CCOC1	236572440	573719569	/nfs/dbraw/zinc/71/95/69/573719569.db2.gz	OBPGMQOHQQILHY-LURJTMIESA-N	0	0	176.237	0.638	10	30		ACEERN
CC(C)CN1C(=O)CCCN1CC=O	257855451	573719596	/nfs/dbraw/zinc/71/95/96/573719596.db2.gz	NPSDHRGNTDWOFM-UHFFFAOYSA-N	0	0	198.266	0.681	10	30		ACEERN
C=C1CCC2(C[C@H]1O)OCCO2	197529077	573719671	/nfs/dbraw/zinc/71/96/71/573719671.db2.gz	FDGWPVGPQQPDGC-MRVPVSSYSA-N	0	0	170.208	0.831	10	30		ACEERN
CC1=C(C)C(=O)C([C@H]2CO2)=CC1=O	238494318	573719684	/nfs/dbraw/zinc/71/96/84/573719684.db2.gz	SIICLOYTAQGBSQ-SECBINFHSA-N	0	0	178.187	0.800	10	30		ACEERN
C[C@H](C=O)Cn1nccn1	108280880	573719747	/nfs/dbraw/zinc/71/97/47/573719747.db2.gz	YNBUMEDNNCYVEB-LURJTMIESA-N	0	0	139.158	0.113	10	30		ACEERN
N#CCCn1cc(C#N)cn1	108281735	573719816	/nfs/dbraw/zinc/71/98/16/573719816.db2.gz	UYEITCCLXIQCSY-UHFFFAOYSA-N	0	0	146.153	0.668	10	30		ACEERN
C[C@@]1(N)NC(c2ccccc2)=CC1=O	238494042	573719870	/nfs/dbraw/zinc/71/98/70/573719870.db2.gz	UGULYGVUYAMFEJ-LLVKDONJSA-N	0	0	188.230	0.875	10	30		ACEERN
C[C@@H](C=O)Cn1ccnn1	108280877	573719966	/nfs/dbraw/zinc/71/99/66/573719966.db2.gz	TZWYBYHWLHYDDF-ZCFIWIBFSA-N	0	0	139.158	0.113	10	30		ACEERN
C=CCNCc1nonc1C	69794425	573720019	/nfs/dbraw/zinc/72/00/19/573720019.db2.gz	XXPHWKXOBFEIEM-UHFFFAOYSA-N	0	0	153.185	0.654	10	30		ACEERN
CCSCC(=O)NCC=O	257856724	573720150	/nfs/dbraw/zinc/72/01/50/573720150.db2.gz	AQABSVBKGOYXKF-UHFFFAOYSA-N	0	0	161.226	0.055	10	30		ACEERN
C=CC[NH2+]C[C@@H](O)C(F)F	236553598	573720151	/nfs/dbraw/zinc/72/01/51/573720151.db2.gz	FMLUBZWQFXLYLA-RXMQYKEDSA-N	0	0	151.156	0.388	10	30		ACEERN
CC#C[C@@H](O)CCC[C@H](C)O	238041686	573720406	/nfs/dbraw/zinc/72/04/06/573720406.db2.gz	YPCIVQBJZZCGTD-DTWKUNHWSA-N	0	0	156.225	0.922	10	30		ACEERN
CC1=C(C)C(=O)C([C@@H]2CO2)=CC1=O	238494303	573720422	/nfs/dbraw/zinc/72/04/22/573720422.db2.gz	SIICLOYTAQGBSQ-VIFPVBQESA-N	0	0	178.187	0.800	10	30		ACEERN
C#CCCNC(=O)c1cnccn1	69791966	573720581	/nfs/dbraw/zinc/72/05/81/573720581.db2.gz	LSHDLAAFUWBJMW-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
C=CNC=C(C(C)=O)C(C)=O	238042582	573720630	/nfs/dbraw/zinc/72/06/30/573720630.db2.gz	INRPCIBJJOIPAZ-UHFFFAOYSA-N	0	0	153.181	0.781	10	30		ACEERN
CCc1cc(/C=N/N)ccn1	142988226	573721662	/nfs/dbraw/zinc/72/16/62/573721662.db2.gz	KIIFGCRRYMLPCL-IZZDOVSWSA-N	0	0	149.197	0.937	10	30		ACEERN
O=CCn1ccnc1Cl	108281572	573721693	/nfs/dbraw/zinc/72/16/93/573721693.db2.gz	HWUJOCLWQKLOJF-UHFFFAOYSA-N	0	0	144.561	0.735	10	30		ACEERN
COC(C[C@@H](C)C=O)OC	142971040	573721713	/nfs/dbraw/zinc/72/17/13/573721713.db2.gz	RIYSWAMUWUBOOH-ZCFIWIBFSA-N	0	0	146.186	0.830	10	30		ACEERN
C/C(=C/C#CC#C/C=C(/C)CO)CO	238042568	573721751	/nfs/dbraw/zinc/72/17/51/573721751.db2.gz	RJZNXUZKEAKUPZ-OXAWKVHCSA-N	0	0	190.242	0.870	10	30		ACEERN
C#CCCNC(=O)C1CCOCC1	69791930	573721766	/nfs/dbraw/zinc/72/17/66/573721766.db2.gz	IQPKRRIXXFTFGK-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CC1=CC(=O)C=C(SCCO)C1=O	142963504	573721912	/nfs/dbraw/zinc/72/19/12/573721912.db2.gz	ZWTVNBSDKCPYAX-UHFFFAOYSA-N	0	0	198.243	0.694	10	30		ACEERN
C#CC[C@@H]1COC(C)(C)[NH2+]1	258512616	573721971	/nfs/dbraw/zinc/72/19/71/573721971.db2.gz	LLVZZRPJKKSBMW-SSDOTTSWSA-N	0	0	139.198	0.734	10	30		ACEERN
C=CCCC(=O)C[S@@](C)=O	238495111	573721978	/nfs/dbraw/zinc/72/19/78/573721978.db2.gz	UEATZVRZRVNNDZ-SNVBAGLBSA-N	0	0	160.238	0.900	10	30		ACEERN
CC=Cc1oc(=O)ccc1O	238043187	573722099	/nfs/dbraw/zinc/72/20/99/573722099.db2.gz	PQBNPKGIYGAYBA-AIYRYJHASA-N	0	0	152.149	0.613	10	30		ACEERN
CC(C)CN1C(=O)CCN1CCC=O	257856313	573722112	/nfs/dbraw/zinc/72/21/12/573722112.db2.gz	NSNLUJAOBBKRBC-UHFFFAOYSA-N	0	0	198.266	0.681	10	30		ACEERN
C[C@H]1[C@H](C(=O)NCCC#N)C1(F)F	306317070	573722120	/nfs/dbraw/zinc/72/21/20/573722120.db2.gz	HROYGZVREONOJU-NTSWFWBYSA-N	0	0	188.177	0.917	10	30		ACEERN
C[C@H](C#CC1CC1)N(O)C(N)=O	143041006	573722126	/nfs/dbraw/zinc/72/21/26/573722126.db2.gz	BWSRZUCUIXYVIE-ZCFIWIBFSA-N	0	0	168.196	0.558	10	30		ACEERN
COC(=O)c1nc(CN)sc1C#N	84248535	573722154	/nfs/dbraw/zinc/72/21/54/573722154.db2.gz	QTGSBXPAUSOJIS-UHFFFAOYSA-N	0	0	197.219	0.260	10	30		ACEERN
C/C=C/[C@@H]1OC(=O)O[C@@H]1C=O	238043540	573722238	/nfs/dbraw/zinc/72/22/38/573722238.db2.gz	FCPBVSYDGPNQFK-KFBNRENSSA-N	0	0	156.137	0.665	10	30		ACEERN
COCCCc1nc(CC=O)co1	258106075	573722322	/nfs/dbraw/zinc/72/23/22/573722322.db2.gz	SIXWOPNFUXLNDK-UHFFFAOYSA-N	0	0	183.207	0.995	10	30		ACEERN
CC(=O)C(=O)CCC#N	238043766	573722323	/nfs/dbraw/zinc/72/23/23/573722323.db2.gz	JTKOTDCFZAALFL-UHFFFAOYSA-N	0	0	125.127	0.448	10	30		ACEERN
Cc1cc2c([nH]c1=O)C(=O)C=CC2=O	238495006	573722372	/nfs/dbraw/zinc/72/23/72/573722372.db2.gz	GYCSAAXPULPHOR-UHFFFAOYSA-N	0	0	189.170	0.619	10	30		ACEERN
C=C[C@@H](CO)C(=C)C(C)=O	238041848	573723268	/nfs/dbraw/zinc/72/32/68/573723268.db2.gz	BJMPHTKYPKPYLE-QMMMGPOBSA-N	0	0	140.182	0.926	10	30		ACEERN
CCC(S)(CC)[C@@H]([NH3+])C(=O)[O-]	142991387	573722551	/nfs/dbraw/zinc/72/25/51/573722551.db2.gz	BJQGKJTUPPXJLY-YFKPBYRVSA-N	0	0	177.269	0.887	10	30		ACEERN
CC#C[C@@](C)(O)[C@@H](C)O	238044412	573722627	/nfs/dbraw/zinc/72/26/27/573722627.db2.gz	HAVNGZPMRFWIAZ-RNFRBKRXSA-N	0	0	128.171	0.142	10	30		ACEERN
C#C/C(C)=C(\C)CO	238041941	573722646	/nfs/dbraw/zinc/72/26/46/573722646.db2.gz	PSFPUELGCCTXTD-VOTSOKGWSA-N	0	0	110.156	0.948	10	30		ACEERN
C[C@@H](C=O)CN1CCOCC1	108284025	573722656	/nfs/dbraw/zinc/72/26/56/573722656.db2.gz	WRHJAWJCWPFMFC-MRVPVSSYSA-N	0	0	157.213	0.154	10	30		ACEERN
CC#C[C@@H]1CC(=O)C=CO1	238042989	573722692	/nfs/dbraw/zinc/72/26/92/573722692.db2.gz	FRNKIZISCGESSP-MRVPVSSYSA-N	0	0	136.150	0.881	10	30		ACEERN
C#C[C@@](C)(O)C(=C)C(C)=O	238042204	573722779	/nfs/dbraw/zinc/72/27/79/573722779.db2.gz	LGMOUSQZVHYZEK-MRVPVSSYSA-N	0	0	138.166	0.516	10	30		ACEERN
C=CC1(CCC=O)OCCO1	238042711	573722786	/nfs/dbraw/zinc/72/27/86/573722786.db2.gz	FUXVJALBKCMPLS-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
C=CCC[C@@H]1NC(=O)[C@H](C=C)[C@@H]1O	238704389	573722818	/nfs/dbraw/zinc/72/28/18/573722818.db2.gz	CHKLHWJQOVUILY-VGMNWLOBSA-N	0	0	181.235	0.614	10	30		ACEERN
O=CCn1c(Cl)c[nH]c1=O	108284836	573723191	/nfs/dbraw/zinc/72/31/91/573723191.db2.gz	HWBLCUCQEVGFTO-UHFFFAOYSA-N	0	0	160.560	0.029	10	30		ACEERN
C/C=C/[C@@H]1OC(=O)O[C@H]1C=O	238043563	573723192	/nfs/dbraw/zinc/72/31/92/573723192.db2.gz	FCPBVSYDGPNQFK-KXQHVCLCSA-N	0	0	156.137	0.665	10	30		ACEERN
C#CCCNC(=O)CCSC	69791915	573722949	/nfs/dbraw/zinc/72/29/49/573722949.db2.gz	MRTAACLWEBLXFC-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
CCC(S)(CC)[C@H]([NH3+])C(=O)[O-]	142991584	573723011	/nfs/dbraw/zinc/72/30/11/573723011.db2.gz	BJQGKJTUPPXJLY-RXMQYKEDSA-N	0	0	177.269	0.887	10	30		ACEERN
COC(C[C@H](C)C=O)OC	142971226	573723174	/nfs/dbraw/zinc/72/31/74/573723174.db2.gz	RIYSWAMUWUBOOH-LURJTMIESA-N	0	0	146.186	0.830	10	30		ACEERN
CC=C=C(OC(C)=O)C(C)=O	238042743	573723059	/nfs/dbraw/zinc/72/30/59/573723059.db2.gz	HRBUWUNOEVEZPB-MRVPVSSYSA-N	0	0	154.165	0.530	10	30		ACEERN
C=C[C@@](C)(O)C#C/C=C(/C)CO	238042641	573723203	/nfs/dbraw/zinc/72/32/03/573723203.db2.gz	YAMCDGHBSOYKNI-ABRRARGCSA-N	0	0	166.220	0.865	10	30		ACEERN
C=C1C(=O)O[C@@H](C#CC)[C@@H]1CCCO	238043670	573723102	/nfs/dbraw/zinc/72/31/02/573723102.db2.gz	ZWRKATVSJJPMGM-ZJUUUORDSA-N	0	0	194.230	0.880	10	30		ACEERN
C=C(C)c1nnc([C@@H](N)[C@H](C)O)o1	238495482	573723134	/nfs/dbraw/zinc/72/31/34/573723134.db2.gz	SZPHXAGUCUJFGC-WDSKDSINSA-N	0	0	183.211	0.483	10	30		ACEERN
C=CC[C@@H](O)CF	142917788	573723135	/nfs/dbraw/zinc/72/31/35/573723135.db2.gz	MHUALCNALHOKKQ-RXMQYKEDSA-N	0	0	104.124	0.893	10	30		ACEERN
CC#C[C@@H]1OC(C)(C)O[C@@H]1C=O	238043722	573723142	/nfs/dbraw/zinc/72/31/42/573723142.db2.gz	DYIIQQPIYGGUAD-JGVFFNPUSA-N	0	0	168.192	0.729	10	30		ACEERN
CC#C[C@@H]1OC(C)(C)O[C@H]1C=O	238043797	573723261	/nfs/dbraw/zinc/72/32/61/573723261.db2.gz	DYIIQQPIYGGUAD-YUMQZZPRSA-N	0	0	168.192	0.729	10	30		ACEERN
Nc1ccc(O)c(CC=O)c1	142930162	573723302	/nfs/dbraw/zinc/72/33/02/573723302.db2.gz	VENHARDXWHCLSH-UHFFFAOYSA-N	0	0	151.165	0.716	10	30		ACEERN
CC(=O)C(=CCC=O)C(C)=O	238042507	573723326	/nfs/dbraw/zinc/72/33/26/573723326.db2.gz	YMBMEFLNSIVQOP-UHFFFAOYSA-N	0	0	154.165	0.680	10	30		ACEERN
CC(=O)C(C)(C#N)C#N	238047120	573724216	/nfs/dbraw/zinc/72/42/16/573724216.db2.gz	SSBBMWCWOGDTRO-UHFFFAOYSA-N	0	0	122.127	0.629	10	30		ACEERN
C=CCC#C[C@@H](O)C#CC	238047351	573724231	/nfs/dbraw/zinc/72/42/31/573724231.db2.gz	ZOQQSIJZWSSPDS-VIFPVBQESA-N	0	0	134.178	0.950	10	30		ACEERN
N#CCCCn1ncc(C#N)n1	108284864	573724274	/nfs/dbraw/zinc/72/42/74/573724274.db2.gz	SKNDAKRUBMZBJG-UHFFFAOYSA-N	0	0	161.168	0.454	10	30		ACEERN
CC(=O)C(C(C)=O)=C1NC(C)(C)CO1	238046664	573724485	/nfs/dbraw/zinc/72/44/85/573724485.db2.gz	WUJVJLWOFDSOOA-UHFFFAOYSA-N	0	0	197.234	0.774	10	30		ACEERN
O=CCc1nc(-c2ccncc2)no1	258106065	573724489	/nfs/dbraw/zinc/72/44/89/573724489.db2.gz	SIQDIOSFLFBEAM-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
CCC(O)(C#CCO)CC	142953139	573724503	/nfs/dbraw/zinc/72/45/03/573724503.db2.gz	OXSALEISXNHGAE-UHFFFAOYSA-N	0	0	142.198	0.533	10	30		ACEERN
CO/N=C/Cl	142942208	573724534	/nfs/dbraw/zinc/72/45/34/573724534.db2.gz	FXURORVHSSFQRZ-DUXPYHPUSA-N	0	0	93.513	0.815	10	30		ACEERN
C#CC[C@H]1COC(C)(C)[NH2+]1	258512617	573724803	/nfs/dbraw/zinc/72/48/03/573724803.db2.gz	LLVZZRPJKKSBMW-ZETCQYMHSA-N	0	0	139.198	0.734	10	30		ACEERN
C[C@H](C=O)CN1CCOCC1	108284022	573725633	/nfs/dbraw/zinc/72/56/33/573725633.db2.gz	WRHJAWJCWPFMFC-QMMMGPOBSA-N	0	0	157.213	0.154	10	30		ACEERN
C=CC[C@H]([NH3+])CCC(=O)[O-]	142960170	573725896	/nfs/dbraw/zinc/72/58/96/573725896.db2.gz	KCNCOEDPTNMROH-LURJTMIESA-N	0	0	143.186	0.755	10	30		ACEERN
O=C1C=CC(=O)C(N2CCCC2)=C1	142927224	573725975	/nfs/dbraw/zinc/72/59/75/573725975.db2.gz	XYYLIYCQRYJBTA-UHFFFAOYSA-N	0	0	177.203	0.674	10	30		ACEERN
O=C1C=C[C@@H]2C[C@@H]2C1=O	142946102	573725980	/nfs/dbraw/zinc/72/59/80/573725980.db2.gz	KOODQNMPCJGUFF-UHNVWZDZSA-N	0	0	122.123	0.331	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1cocn1	259563482	573726077	/nfs/dbraw/zinc/72/60/77/573726077.db2.gz	CJOWJWWOQCQBMS-ZCFIWIBFSA-N	0	0	179.179	0.245	10	30		ACEERN
C#CCCC(=O)N(CC)C[C@H](C)O	308426013	573726099	/nfs/dbraw/zinc/72/60/99/573726099.db2.gz	RGLWVXXTJQBFLR-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ncnn1C	83971322	573726103	/nfs/dbraw/zinc/72/61/03/573726103.db2.gz	NTPRNEDYMXROHI-SSDOTTSWSA-N	0	0	179.227	0.159	10	30		ACEERN
Cn1ncnc1CN1CCC[C@H]1C#N	83971329	573726204	/nfs/dbraw/zinc/72/62/04/573726204.db2.gz	VQHNCVVTBFCXEP-QMMMGPOBSA-N	0	0	191.238	0.303	10	30		ACEERN
CCCC#C[C@H](O)C[C@@H]1COC(=O)N1	144830435	573726206	/nfs/dbraw/zinc/72/62/06/573726206.db2.gz	UWHDCKLYZCALNR-BDAKNGLRSA-N	0	0	197.234	0.649	10	30		ACEERN
COCCCC[N@H+](C)C/C(N)=N/O	130910850	573726231	/nfs/dbraw/zinc/72/62/31/573726231.db2.gz	BSQLAFAGNQWBEZ-UHFFFAOYSA-N	0	0	189.259	0.091	10	30		ACEERN
C=C[C@H]1COC(=O)C[C@H]1CC=O	211154028	573733307	/nfs/dbraw/zinc/73/33/07/573733307.db2.gz	UQFAYKYVDFHFBM-JGVFFNPUSA-N	0	0	168.192	0.941	10	30		ACEERN
CC(=O)C1(CCCC=O)OCCO1	238056854	573726635	/nfs/dbraw/zinc/72/66/35/573726635.db2.gz	RVQAAWIQJVXJMN-UHFFFAOYSA-N	0	0	186.207	0.688	10	30		ACEERN
C=C[C@@H](O)C/C=C/[C@H](C)O	144820214	573726645	/nfs/dbraw/zinc/72/66/45/573726645.db2.gz	DOLAPPHNYLNDJM-ODAVYXMRSA-N	0	0	142.198	0.860	10	30		ACEERN
C[N+](C)(C)[C@H](CS)C(=O)[O-]	238485864	573726713	/nfs/dbraw/zinc/72/67/13/573726713.db2.gz	MEUNEBZJWDGHRR-RXMQYKEDSA-O	0	0	164.250	0.076	10	30	in-vitro	ACEERN
O=CCc1noc(C[C@H]2CCOC2)n1	258108163	573726875	/nfs/dbraw/zinc/72/68/75/573726875.db2.gz	SLNFLAHEUVBNHZ-SSDOTTSWSA-N	0	0	196.206	0.390	10	30		ACEERN
Cn1ncnc1CN1CCC[C@@H]1C#N	83971327	573726956	/nfs/dbraw/zinc/72/69/56/573726956.db2.gz	VQHNCVVTBFCXEP-MRVPVSSYSA-N	0	0	191.238	0.303	10	30		ACEERN
CC(=O)C1=C(C)OC(=N)C1C#N	238060004	573727003	/nfs/dbraw/zinc/72/70/03/573727003.db2.gz	KVGWITRDRZNBKG-ZCFIWIBFSA-N	0	0	164.164	0.997	10	30		ACEERN
CC1=CC(=O)CC[C@@]12CCNC2=O	143047777	573727070	/nfs/dbraw/zinc/72/70/70/573727070.db2.gz	VCAIYRRVWPGSON-SNVBAGLBSA-N	0	0	179.219	0.802	10	30		ACEERN
C=C1OC(=O)O[C@@H]1[C@@H](O)/C=C/C	238059605	573727104	/nfs/dbraw/zinc/72/71/04/573727104.db2.gz	SKWKHEBEZOTRKM-FWDZIHJBSA-N	0	0	170.164	0.973	10	30		ACEERN
CC(=O)O[C@@H]1CCCCO[C@@H]1C=O	238060357	573727219	/nfs/dbraw/zinc/72/72/19/573727219.db2.gz	JXQBCYGHAMDZHI-RKDXNWHRSA-N	0	0	186.207	0.686	10	30		ACEERN
C=C(C)n1c(=O)[nH]c2ncncc21	143047185	573727299	/nfs/dbraw/zinc/72/72/99/573727299.db2.gz	YQAFSNJKLPPTRI-UHFFFAOYSA-N	0	0	176.179	0.610	10	30		ACEERN
C[C@@H](CC#N)N1CCOC(=O)C1	108287032	573727338	/nfs/dbraw/zinc/72/73/38/573727338.db2.gz	MCADBMXZBTTWIT-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
C[C@@H](C#CC1CCC1)N(O)C(N)=O	143058050	573727399	/nfs/dbraw/zinc/72/73/99/573727399.db2.gz	LVRGJSABKMYECU-ZETCQYMHSA-N	0	0	182.223	0.948	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)cc(F)c1[O-]	258108676	573727452	/nfs/dbraw/zinc/72/74/52/573727452.db2.gz	PKOFPRNEKNIVMP-QMMMGPOBSA-N	0	0	196.181	0.395	10	30		ACEERN
C=CCC[C@@H](O)CCO	144816966	573727619	/nfs/dbraw/zinc/72/76/19/573727619.db2.gz	SKHNNHZFSJEUKO-SSDOTTSWSA-N	0	0	130.187	0.696	10	30		ACEERN
C#CCCNC(=O)c1c(C)n[nH]c1C	69791751	573734100	/nfs/dbraw/zinc/73/41/00/573734100.db2.gz	PPYBEQQNSFFDMK-UHFFFAOYSA-N	0	0	191.234	0.780	10	30		ACEERN
O=C(CS)NCc1cccnn1	236607584	573734144	/nfs/dbraw/zinc/73/41/44/573734144.db2.gz	LEZGJOBFWRHMIK-UHFFFAOYSA-N	0	0	183.236	0.023	10	30		ACEERN
CCCC#C[C@@H](O)C[C@@H]1COC(=O)N1	144830648	573730247	/nfs/dbraw/zinc/73/02/47/573730247.db2.gz	UWHDCKLYZCALNR-RKDXNWHRSA-N	0	0	197.234	0.649	10	30		ACEERN
N#Cc1cncnc1-n1cc(N)cn1	306179355	573728504	/nfs/dbraw/zinc/72/85/04/573728504.db2.gz	HDPAIVLFCJANHF-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C=CCCCCNc1n[nH]c(N)n1	393556478	573728511	/nfs/dbraw/zinc/72/85/11/573728511.db2.gz	ONBIRLNBJKOJCU-UHFFFAOYSA-N	0	0	181.243	0.407	10	30		ACEERN
Cc1[nH]c(C#N)nc1N	238488375	573728531	/nfs/dbraw/zinc/72/85/31/573728531.db2.gz	QGLXPHYQNKYSRH-UHFFFAOYSA-N	0	0	122.131	0.172	10	30		ACEERN
C[C@@H]1C[C@H]2OC(C)(C)O[C@@]2(C=O)O1	238488013	573728604	/nfs/dbraw/zinc/72/86/04/573728604.db2.gz	UAZPCIGBDVHQSV-ZXFLCMHBSA-N	0	0	186.207	0.842	10	30		ACEERN
CC(=O)N1CCC2=CC(=O)C[C@@H]2C1	238056243	573728617	/nfs/dbraw/zinc/72/86/17/573728617.db2.gz	AXYHPXUPRDPLEQ-SECBINFHSA-N	0	0	179.219	0.754	10	30		ACEERN
CCCn1ncnc1CC#N	83978455	573728658	/nfs/dbraw/zinc/72/86/58/573728658.db2.gz	RAJMAXWQAFLXFK-UHFFFAOYSA-N	0	0	150.185	0.754	10	30		ACEERN
CC(C)n1ncnc1CC=O	83992876	573730289	/nfs/dbraw/zinc/73/02/89/573730289.db2.gz	WJBNTYBLMYLPHE-UHFFFAOYSA-N	0	0	153.185	0.600	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)[C@H]1C#N	108286395	573728678	/nfs/dbraw/zinc/72/86/78/573728678.db2.gz	SKWXPKASROVQBK-RITPCOANSA-N	0	0	167.164	0.278	10	30		ACEERN
CCn1ncnc1CCC=O	83996060	573728754	/nfs/dbraw/zinc/72/87/54/573728754.db2.gz	XYMQPIWXFWCJIA-UHFFFAOYSA-N	0	0	153.185	0.430	10	30		ACEERN
N#CC[C@H]1CS(=O)(=O)CC1(F)F	259563788	573728774	/nfs/dbraw/zinc/72/87/74/573728774.db2.gz	CLTVFPHASGCHLZ-YFKPBYRVSA-N	0	0	195.190	0.580	10	30		ACEERN
COC(=O)[C@H]1CCC(=O)[C@H]1C#N	108286400	573728788	/nfs/dbraw/zinc/72/87/88/573728788.db2.gz	SKWXPKASROVQBK-WDSKDSINSA-N	0	0	167.164	0.278	10	30		ACEERN
C[C@@]1(CC=O)CCOC1=O	238487434	573728823	/nfs/dbraw/zinc/72/88/23/573728823.db2.gz	BBCMQVIYLQWAKY-SSDOTTSWSA-N	0	0	142.154	0.529	10	30		ACEERN
C=CCN(CC1CC1)C(=O)[C@H](C)O	393557334	573728833	/nfs/dbraw/zinc/72/88/33/573728833.db2.gz	WXGPLASKPHWLET-QMMMGPOBSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C1OC(=O)O[C@H]1[C@@H](O)/C=C/C	238058040	573728928	/nfs/dbraw/zinc/72/89/28/573728928.db2.gz	SKWKHEBEZOTRKM-HKFDCFJWSA-N	0	0	170.164	0.973	10	30		ACEERN
C[C@@H](C=O)Cn1cc(C#N)cn1	108285084	573728963	/nfs/dbraw/zinc/72/89/63/573728963.db2.gz	DEXHAMYCRZSMNO-SSDOTTSWSA-N	0	0	163.180	0.590	10	30		ACEERN
C/C=C(/C)C#CC#CCO	238057736	573728983	/nfs/dbraw/zinc/72/89/83/573728983.db2.gz	BVLFTJMFPVJYRC-OQFOIZHKSA-N	0	0	134.178	0.952	10	30		ACEERN
COC(=O)[C@@H]1CCC(=O)[C@@H]1C#N	108286389	573729185	/nfs/dbraw/zinc/72/91/85/573729185.db2.gz	SKWXPKASROVQBK-PHDIDXHHSA-N	0	0	167.164	0.278	10	30		ACEERN
C#C[C@@H](C)[C@H](O)CC1(C)OCCO1	223374348	573734186	/nfs/dbraw/zinc/73/41/86/573734186.db2.gz	NLTIJDARBXJQMX-RKDXNWHRSA-N	0	0	184.235	0.770	10	30		ACEERN
COC(=O)CCC#CC#CC[C@H](C)O	238322547	573729024	/nfs/dbraw/zinc/72/90/24/573729024.db2.gz	BZCHKLZAGLTOKY-JTQLQIEISA-N	0	0	194.230	0.717	10	30		ACEERN
C=CC(=O)[C@H]1CSCCO1	86985724	573729191	/nfs/dbraw/zinc/72/91/91/573729191.db2.gz	VQNMXDWWXPQNFE-SSDOTTSWSA-N	0	0	158.222	0.874	10	30		ACEERN
C[C@]1(O)CCCO[C@@H]1CC=O	238488460	573729193	/nfs/dbraw/zinc/72/91/93/573729193.db2.gz	ZEBNJNGBGXSWPO-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
N#CCCn1cc([N+](=O)[O-])nn1	108286362	573729210	/nfs/dbraw/zinc/72/92/10/573729210.db2.gz	ASGMQOACAJDAFC-UHFFFAOYSA-N	0	0	167.128	0.100	10	30		ACEERN
CC1(C)COC(=O)CN1CC#N	108287053	573729220	/nfs/dbraw/zinc/72/92/20/573729220.db2.gz	KNESWORZUPLLCC-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
C[C@H]1COC(=O)CN1CCC#N	108287045	573729271	/nfs/dbraw/zinc/72/92/71/573729271.db2.gz	VWFYIOJWKJSYQT-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
C=C[C@@H](O)C/C=C/[C@@H](C)O	144820418	573730293	/nfs/dbraw/zinc/73/02/93/573730293.db2.gz	DOLAPPHNYLNDJM-IVZJMYDKSA-N	0	0	142.198	0.860	10	30		ACEERN
C=CCCN1C(=O)[C@H]2CC[C@H]2C1=O	238058236	573729430	/nfs/dbraw/zinc/72/94/30/573729430.db2.gz	AJIRWCAXSDFLGK-OCAPTIKFSA-N	0	0	179.219	0.958	10	30		ACEERN
C[C@H](CC#N)N1CCOC(=O)C1	108287035	573729494	/nfs/dbraw/zinc/72/94/94/573729494.db2.gz	MCADBMXZBTTWIT-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
C=CCCN1C(=O)[C@H]2CC[C@@H]2C1=O	238058205	573729673	/nfs/dbraw/zinc/72/96/73/573729673.db2.gz	AJIRWCAXSDFLGK-YUMQZZPRSA-N	0	0	179.219	0.958	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CN2CCN1CC2	86991138	573729675	/nfs/dbraw/zinc/72/96/75/573729675.db2.gz	GAFJINGYEULUJD-VIFPVBQESA-N	0	0	180.251	0.131	10	30		ACEERN
O=CCc1noc(C[C@@H]2CCOC2)n1	258108165	573729703	/nfs/dbraw/zinc/72/97/03/573729703.db2.gz	SLNFLAHEUVBNHZ-ZETCQYMHSA-N	0	0	196.206	0.390	10	30		ACEERN
C=C(C)C(=O)[C@H]1CN2CCN1CC2	86991141	573729704	/nfs/dbraw/zinc/72/97/04/573729704.db2.gz	GAFJINGYEULUJD-SECBINFHSA-N	0	0	180.251	0.131	10	30		ACEERN
COCC(=O)Nc1oncc1C#N	306176705	573729778	/nfs/dbraw/zinc/72/97/78/573729778.db2.gz	NHTDFAPDHLUNQB-UHFFFAOYSA-N	0	0	181.151	0.131	10	30		ACEERN
CC1=CC(=O)CC[C@]12CCNC2=O	143047980	573729787	/nfs/dbraw/zinc/72/97/87/573729787.db2.gz	VCAIYRRVWPGSON-JTQLQIEISA-N	0	0	179.219	0.802	10	30		ACEERN
CC(=O)C1=C(C)OC(=N)C1C#N	238060029	573729798	/nfs/dbraw/zinc/72/97/98/573729798.db2.gz	KVGWITRDRZNBKG-LURJTMIESA-N	0	0	164.164	0.997	10	30		ACEERN
N#CCCCN1CCOC(=O)C1	108287039	573729820	/nfs/dbraw/zinc/72/98/20/573729820.db2.gz	ZYUHSXVGXKFJFB-UHFFFAOYSA-N	0	0	168.196	0.149	10	30		ACEERN
N#CCCN1CCCOC(=O)C1	108287050	573729860	/nfs/dbraw/zinc/72/98/60/573729860.db2.gz	CTJVBFQWGKJTEV-UHFFFAOYSA-N	0	0	168.196	0.149	10	30		ACEERN
C/C=C/[C@H](O)C#CC(C)(C)O	223329619	573729938	/nfs/dbraw/zinc/72/99/38/573729938.db2.gz	YNCCYXQNJFOJAR-ZJELKQJVSA-N	0	0	154.209	0.698	10	30		ACEERN
C=C1OCOCCOC1C(C)=O	238060097	573729942	/nfs/dbraw/zinc/72/99/42/573729942.db2.gz	CSISIABCPABHGG-UHFFFAOYSA-N	0	0	172.180	0.828	10	30		ACEERN
C=C(C)C(=O)C#CC(C)(C)O	238059107	573729977	/nfs/dbraw/zinc/72/99/77/573729977.db2.gz	FUCAJARZFYLFBT-UHFFFAOYSA-N	0	0	152.193	0.906	10	30		ACEERN
C[C@]1(O)CCC=CC1=O	238487466	573729986	/nfs/dbraw/zinc/72/99/86/573729986.db2.gz	MALAYAJHKSTTNE-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
CC(=O)O[C@@H]1CCCCO[C@H]1C=O	238060388	573730040	/nfs/dbraw/zinc/73/00/40/573730040.db2.gz	JXQBCYGHAMDZHI-BDAKNGLRSA-N	0	0	186.207	0.686	10	30		ACEERN
C[C@@H]1C[C@H]2C[C@@H](O)CC(O)=C2C(=O)O1	238487527	573730076	/nfs/dbraw/zinc/73/00/76/573730076.db2.gz	DRMLWTUWZSZGIB-DSYKOEDSSA-N	0	0	198.218	0.905	10	30		ACEERN
C[C@@H]1COC(=O)CN1CCC#N	108287042	573730092	/nfs/dbraw/zinc/73/00/92/573730092.db2.gz	VWFYIOJWKJSYQT-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
N#Cc1ccnnc1NC1(CO)CC1	143069634	573730104	/nfs/dbraw/zinc/73/01/04/573730104.db2.gz	BDZDMDQLXRQZPL-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
CCCC1=CC(=O)C[C@H](CO)N1	144831041	573730139	/nfs/dbraw/zinc/73/01/39/573730139.db2.gz	IWVGJDPTMUQRFA-MRVPVSSYSA-N	0	0	169.224	0.594	10	30		ACEERN
C=C[C@H](O)C/C=C/[C@@H](C)O	144820805	573730146	/nfs/dbraw/zinc/73/01/46/573730146.db2.gz	DOLAPPHNYLNDJM-VWFQECGMSA-N	0	0	142.198	0.860	10	30		ACEERN
COC(=O)[C@H]1CCC(=O)[C@@H]1C#N	108286391	573730154	/nfs/dbraw/zinc/73/01/54/573730154.db2.gz	SKWXPKASROVQBK-NTSWFWBYSA-N	0	0	167.164	0.278	10	30		ACEERN
COC(=O)CCCC(=O)C#C[C@@H](C)O	238324837	573730188	/nfs/dbraw/zinc/73/01/88/573730188.db2.gz	QSLFZKLQILHZPC-MRVPVSSYSA-N	0	0	198.218	0.283	10	30		ACEERN
CC(=O)[C@@](C)(C#N)Cc1ncnn1C	83976896	573730213	/nfs/dbraw/zinc/73/02/13/573730213.db2.gz	ZDIYRXUOOOYKHB-SECBINFHSA-N	0	0	192.222	0.476	10	30		ACEERN
O=C(CS)NCc1ccncc1	84003396	573734529	/nfs/dbraw/zinc/73/45/29/573734529.db2.gz	GLSDUHUWNXLFPE-UHFFFAOYSA-N	0	0	182.248	0.628	10	30		ACEERN
CCCN/C(=[NH+]/N)[C@@H]1OCC[C@@H]1C	124983673	573733792	/nfs/dbraw/zinc/73/37/92/573733792.db2.gz	BTUPKQFMZQEDAI-JGVFFNPUSA-N	0	0	185.271	0.683	10	30		ACEERN
C=C[C@@H]1COC(=O)C[C@@H]1CC=O	211153928	573734132	/nfs/dbraw/zinc/73/41/32/573734132.db2.gz	UQFAYKYVDFHFBM-SFYZADRCSA-N	0	0	168.192	0.941	10	30		ACEERN
CCN1CCN(C(=O)CS)CC1	84003371	573734216	/nfs/dbraw/zinc/73/42/16/573734216.db2.gz	CVGRTBJZSKQCNT-UHFFFAOYSA-N	0	0	188.296	0.080	10	30		ACEERN
CCN1CC(n2nccc2CC#N)C1	257851845	573732694	/nfs/dbraw/zinc/73/26/94/573732694.db2.gz	PBAHGZPYWYRTJM-UHFFFAOYSA-N	0	0	190.250	0.826	10	30		ACEERN
C[C@]1(O)CCC[C@@H]1C#CCCO	238488745	573732710	/nfs/dbraw/zinc/73/27/10/573732710.db2.gz	BFJFBOPBEZIMOH-UWVGGRQHSA-N	0	0	168.236	0.923	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(NC1CC1)=[NH+]N	124984763	573734458	/nfs/dbraw/zinc/73/44/58/573734458.db2.gz	XVUDHGDBEIQFSP-SVRRBLITSA-N	0	0	183.255	0.436	10	30		ACEERN
CCCn1ncnc1CC=O	83992874	573732785	/nfs/dbraw/zinc/73/27/85/573732785.db2.gz	PNSBOWNBPNOVGK-UHFFFAOYSA-N	0	0	153.185	0.430	10	30		ACEERN
CCn1ncnc1CC#N	83978452	573732815	/nfs/dbraw/zinc/73/28/15/573732815.db2.gz	WVSAZBCLBXDCDW-UHFFFAOYSA-N	0	0	136.158	0.364	10	30		ACEERN
O=C(CS)N1CCCSCC1	84003827	573734465	/nfs/dbraw/zinc/73/44/65/573734465.db2.gz	SBYZDRIUPCFBAC-UHFFFAOYSA-N	0	0	191.321	0.882	10	30		ACEERN
O=C1C=C=CC(=O)C1	144720808	573732868	/nfs/dbraw/zinc/73/28/68/573732868.db2.gz	KOYZBFKNIBCENJ-UHFFFAOYSA-N	0	0	108.096	0.240	10	30		ACEERN
CO[C@@H](C)CN1C[C@H](C#N)CC1=O	224629900	573732941	/nfs/dbraw/zinc/73/29/41/573732941.db2.gz	OSOWMMUGQKXRDC-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
C=C1CCC[C@H](O)[C@H]1O	144763335	573732996	/nfs/dbraw/zinc/73/29/96/573732996.db2.gz	XXWXWDPIGILKCP-BQBZGAKWSA-N	0	0	128.171	0.448	10	30		ACEERN
CC(C)n1ncnc1C/C(N)=N/O	83978476	573733005	/nfs/dbraw/zinc/73/30/05/573733005.db2.gz	DSKFIBJSMHVQHI-UHFFFAOYSA-N	0	0	183.215	0.148	10	30		ACEERN
C[C@]1(CCC=O)C=CC(=O)O1	238489033	573733045	/nfs/dbraw/zinc/73/30/45/573733045.db2.gz	PDFNPBXAMUWYCQ-QMMMGPOBSA-N	0	0	154.165	0.837	10	30		ACEERN
N#Cc1c[nH]c(C=O)n1	84252868	573733072	/nfs/dbraw/zinc/73/30/72/573733072.db2.gz	FLYAPNCJLQHKKG-UHFFFAOYSA-N	0	0	121.099	0.094	10	30		ACEERN
C[C@@H](CO)Cn1cc(C#N)cn1	306171484	573733111	/nfs/dbraw/zinc/73/31/11/573733111.db2.gz	KNZTWUDUJWULBK-SSDOTTSWSA-N	0	0	165.196	0.383	10	30		ACEERN
C[C@@]1(CCC=O)O[C@H]1CO	238489082	573733126	/nfs/dbraw/zinc/73/31/26/573733126.db2.gz	LPNADVFIZPKGAK-BQBZGAKWSA-N	0	0	144.170	0.115	10	30		ACEERN
Cn1ncnc1CC1=CC(=O)CC1	83976290	573733151	/nfs/dbraw/zinc/73/31/51/573733151.db2.gz	AJDWTARIZWJDGN-UHFFFAOYSA-N	0	0	177.207	0.647	10	30		ACEERN
Cc1nccc(CNC(=O)CS)n1	84004465	573734472	/nfs/dbraw/zinc/73/44/72/573734472.db2.gz	IHRXDKLTJYYXHP-UHFFFAOYSA-N	0	0	197.263	0.331	10	30		ACEERN
CCCNC(=[NH+]N)[C@@H]1OCC[C@H]1C	124983301	573733175	/nfs/dbraw/zinc/73/31/75/573733175.db2.gz	BTUPKQFMZQEDAI-HTQZYQBOSA-N	0	0	185.271	0.683	10	30		ACEERN
C=C[C@@H](O)C[C@H](O)/C=C/C	144838240	573733194	/nfs/dbraw/zinc/73/31/94/573733194.db2.gz	DHEIOBWLFVNBNS-LFHXBRCSSA-N	0	0	142.198	0.860	10	30		ACEERN
C[N@@H+]1CC[C@@H](c2nc(CC=O)no2)C1	258110501	573733247	/nfs/dbraw/zinc/73/32/47/573733247.db2.gz	SSIUTGXQWPAKGX-SSDOTTSWSA-N	0	0	195.222	0.230	10	30		ACEERN
C#C[C@@H]1[C@@H](C)OC(=O)[C@@H]1C	238489918	573733263	/nfs/dbraw/zinc/73/32/63/573733263.db2.gz	PPIVDUXQFCZCLI-QYNIQEEDSA-N	0	0	138.166	0.817	10	30		ACEERN
Cn1ncnc1CCCC=O	83976264	573733280	/nfs/dbraw/zinc/73/32/80/573733280.db2.gz	NUDUQIUOFIJJRD-UHFFFAOYSA-N	0	0	153.185	0.337	10	30		ACEERN
C[C@]1(O)CCC[C@H]1C#CCCO	238489254	573733291	/nfs/dbraw/zinc/73/32/91/573733291.db2.gz	BFJFBOPBEZIMOH-ZJUUUORDSA-N	0	0	168.236	0.923	10	30		ACEERN
C=CC[C@@H](O)[C@@H](O)/C=C/C(=O)OC	393557731	573733414	/nfs/dbraw/zinc/73/34/14/573733414.db2.gz	XWEJTKWMGSMFTH-KTERXBQFSA-N	0	0	186.207	0.014	10	30		ACEERN
O=C(CS)OC[C@@H]1CCOC1	236608507	573733435	/nfs/dbraw/zinc/73/34/35/573733435.db2.gz	POEINWKHJYDHME-ZCFIWIBFSA-N	0	0	176.237	0.496	10	30		ACEERN
C=C[C@@H]1COC(=O)C[C@H]1CC=O	211153978	573733476	/nfs/dbraw/zinc/73/34/76/573733476.db2.gz	UQFAYKYVDFHFBM-HTQZYQBOSA-N	0	0	168.192	0.941	10	30		ACEERN
CC(C)N/C(=[NH+]/N)[C@H]1OCC[C@@H]1C	124984122	573733638	/nfs/dbraw/zinc/73/36/38/573733638.db2.gz	CYWIMWGXJIHQMT-YUMQZZPRSA-N	0	0	185.271	0.682	10	30		ACEERN
O=CCNc1ccc2c(c1)CC(=O)N2	258895575	573733671	/nfs/dbraw/zinc/73/36/71/573733671.db2.gz	NNYHNLVAMJPHBQ-UHFFFAOYSA-N	0	0	190.202	0.792	10	30		ACEERN
C[N@@H+]1CC[C@H](c2nc(CC=O)no2)C1	258110502	573733881	/nfs/dbraw/zinc/73/38/81/573733881.db2.gz	SSIUTGXQWPAKGX-ZETCQYMHSA-N	0	0	195.222	0.230	10	30		ACEERN
C[C@H]1CCCN1C(=O)CS	84003699	573733930	/nfs/dbraw/zinc/73/39/30/573733930.db2.gz	HZDCXBKQAREFAW-LURJTMIESA-N	0	0	159.254	0.927	10	30		ACEERN
C[C@H](NC(=O)CS)C1CC1	84003526	573734047	/nfs/dbraw/zinc/73/40/47/573734047.db2.gz	MTHRMJGNJQOWNL-YFKPBYRVSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H](NC(=O)CS)[C@@H]1CCCO1	84003532	573734520	/nfs/dbraw/zinc/73/45/20/573734520.db2.gz	TXJGYQFMEHUIKX-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
CC(C)C1=CC(=O)[C@H](O)C1	144749512	573734091	/nfs/dbraw/zinc/73/40/91/573734091.db2.gz	VJVFXBVEDFKESU-MRVPVSSYSA-N	0	0	140.182	0.903	10	30		ACEERN
CO[C@H](C)CN1C[C@H](C#N)CC1=O	224629936	573734251	/nfs/dbraw/zinc/73/42/51/573734251.db2.gz	OSOWMMUGQKXRDC-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)CS	84004705	573734295	/nfs/dbraw/zinc/73/42/95/573734295.db2.gz	CNKWPAFJSBYVNC-CRCLSJGQSA-N	0	0	145.227	0.441	10	30		ACEERN
CCNC(=[NH+]N)[C@@H]1OCC[C@H]1C	124982444	573734296	/nfs/dbraw/zinc/73/42/96/573734296.db2.gz	PIOROXXXKYXVRT-RNFRBKRXSA-N	0	0	171.244	0.293	10	30		ACEERN
CO/C(=C\C(C)=O)NC(C)=O	223370442	573734307	/nfs/dbraw/zinc/73/43/07/573734307.db2.gz	OJXGUUOHLXZWRW-DAXSKMNVSA-N	0	0	157.169	0.199	10	30		ACEERN
CN(C(=O)CS)[C@@H]1CCSC1	84003465	573734337	/nfs/dbraw/zinc/73/43/37/573734337.db2.gz	GVSHVURGAFLLIN-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)CS	84004702	573734343	/nfs/dbraw/zinc/73/43/43/573734343.db2.gz	CNKWPAFJSBYVNC-WHFBIAKZSA-N	0	0	145.227	0.441	10	30		ACEERN
C=C[C@H](O)C[C@H](O)/C=C/C	144838641	573734347	/nfs/dbraw/zinc/73/43/47/573734347.db2.gz	DHEIOBWLFVNBNS-IQPYVPGXSA-N	0	0	142.198	0.860	10	30		ACEERN
CO[C@H]1CCC[C@H]1NC(=O)CS	84004598	573734379	/nfs/dbraw/zinc/73/43/79/573734379.db2.gz	KLJCBJIRTBUKGK-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
Cc1cc(CNC(=O)CS)no1	84004448	573734876	/nfs/dbraw/zinc/73/48/76/573734876.db2.gz	QZWWPUFDFCJBHF-UHFFFAOYSA-N	0	0	186.236	0.529	10	30		ACEERN
CC(=O)C1=CN(CC(N)=O)C=CC1	224626509	573734547	/nfs/dbraw/zinc/73/45/47/573734547.db2.gz	JBIRKUBGBRTWGH-UHFFFAOYSA-N	0	0	180.207	0.164	10	30		ACEERN
C=C1CCC[C@H](O)[C@@H]1O	144763740	573734569	/nfs/dbraw/zinc/73/45/69/573734569.db2.gz	XXWXWDPIGILKCP-NKWVEPMBSA-N	0	0	128.171	0.448	10	30		ACEERN
C=C1CCC[C@@H](O)[C@@H]1O	144763541	573734603	/nfs/dbraw/zinc/73/46/03/573734603.db2.gz	XXWXWDPIGILKCP-RNFRBKRXSA-N	0	0	128.171	0.448	10	30		ACEERN
Cc1cc(CNC(=O)CS)on1	84004469	573734672	/nfs/dbraw/zinc/73/46/72/573734672.db2.gz	KBMLFAWUSOYKGK-UHFFFAOYSA-N	0	0	186.236	0.529	10	30		ACEERN
CCNC(=[NH+]N)[C@@H]1OCC[C@@H]1C	124982841	573734675	/nfs/dbraw/zinc/73/46/75/573734675.db2.gz	PIOROXXXKYXVRT-NKWVEPMBSA-N	0	0	171.244	0.293	10	30		ACEERN
O=C(CS)NCc1nccs1	84004119	573734684	/nfs/dbraw/zinc/73/46/84/573734684.db2.gz	YZRDNPGNYJYZEV-UHFFFAOYSA-N	0	0	188.277	0.689	10	30		ACEERN
CCn1cc(NC(=O)CS)cn1	84003552	573734694	/nfs/dbraw/zinc/73/46/94/573734694.db2.gz	NAURZUKHXQUHLS-UHFFFAOYSA-N	0	0	185.252	0.771	10	30		ACEERN
O=C(CS)NC[C@H]1CCCOC1	84004462	573734723	/nfs/dbraw/zinc/73/47/23/573734723.db2.gz	DQMFJWSRYBTPEJ-SSDOTTSWSA-N	0	0	189.280	0.459	10	30		ACEERN
C=C[C@H]1C[C@H](O)CC(=O)O1	197590841	573734765	/nfs/dbraw/zinc/73/47/65/573734765.db2.gz	BBAZUPPNYPZGBF-WDSKDSINSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1CCC[C@@H](O)[C@H]1O	144763127	573734814	/nfs/dbraw/zinc/73/48/14/573734814.db2.gz	XXWXWDPIGILKCP-RQJHMYQMSA-N	0	0	128.171	0.448	10	30		ACEERN
CC(C)C1=CC(=O)[C@@H](O)C1	144750195	573734820	/nfs/dbraw/zinc/73/48/20/573734820.db2.gz	VJVFXBVEDFKESU-QMMMGPOBSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(C)NC(=[NH+]N)[C@@H]1OCC[C@H]1C	124984351	573734833	/nfs/dbraw/zinc/73/48/33/573734833.db2.gz	CYWIMWGXJIHQMT-HTQZYQBOSA-N	0	0	185.271	0.682	10	30		ACEERN
CCNC(=[NH+]N)[C@H]1OCC[C@@H]1C	124982619	573734850	/nfs/dbraw/zinc/73/48/50/573734850.db2.gz	PIOROXXXKYXVRT-BQBZGAKWSA-N	0	0	171.244	0.293	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)c1cnoc1	259563322	573734852	/nfs/dbraw/zinc/73/48/52/573734852.db2.gz	CFPYJGUPVWUTSC-QMMMGPOBSA-N	0	0	193.206	0.953	10	30		ACEERN
COCCN(C)C(=O)CS	84003851	573735735	/nfs/dbraw/zinc/73/57/35/573735735.db2.gz	LJHGYRREMCRCID-UHFFFAOYSA-N	0	0	163.242	0.021	10	30		ACEERN
Cn1ccc(C(=O)NO)c1	218051253	573735786	/nfs/dbraw/zinc/73/57/86/573735786.db2.gz	NVOWRGBPAXMREO-UHFFFAOYSA-N	0	0	140.142	0.144	10	30		ACEERN
CCCNC(=[NH+]N)[C@H]1OCC[C@@H]1C	124983484	573735865	/nfs/dbraw/zinc/73/58/65/573735865.db2.gz	BTUPKQFMZQEDAI-YUMQZZPRSA-N	0	0	185.271	0.683	10	30		ACEERN
O=C(CS)N1CCCC[C@@H]1CO	84003788	573735867	/nfs/dbraw/zinc/73/58/67/573735867.db2.gz	OESOXSXEZKNLAN-SSDOTTSWSA-N	0	0	189.280	0.290	10	30		ACEERN
C/C(=N\O)Nc1nnc(C)c(C)n1	238052106	573735871	/nfs/dbraw/zinc/73/58/71/573735871.db2.gz	VDOXOFOVJPEGFO-UHFFFAOYSA-N	0	0	181.199	0.708	10	30		ACEERN
CN(CC(F)(F)F)C(=O)CS	84003675	573735924	/nfs/dbraw/zinc/73/59/24/573735924.db2.gz	JPPAYYSHAXEGIG-UHFFFAOYSA-N	0	0	187.186	0.937	10	30		ACEERN
CC(=O)NC1(O)C(C)=CC(=O)C=C1C	238072551	573738182	/nfs/dbraw/zinc/73/81/82/573738182.db2.gz	XANBQIPYZHZFEB-UHFFFAOYSA-N	0	0	195.218	0.286	10	30		ACEERN
CC(=O)C1=C[C@@H]2COC(=O)N2C1	238073230	573738192	/nfs/dbraw/zinc/73/81/92/573738192.db2.gz	MXNGYKFFKZRCDZ-SSDOTTSWSA-N	0	0	167.164	0.336	10	30		ACEERN
CC(C)OC(=O)Cn1cc(C#N)cn1	308695865	573736751	/nfs/dbraw/zinc/73/67/51/573736751.db2.gz	SVNJFWAUDACELM-UHFFFAOYSA-N	0	0	193.206	0.706	10	30		ACEERN
C=CCN(C)C(=O)Cn1cc(N)cn1	131027166	573736755	/nfs/dbraw/zinc/73/67/55/573736755.db2.gz	IAIOXZMJVFEHNQ-UHFFFAOYSA-N	0	0	194.238	0.110	10	30		ACEERN
CC[C@H]1COCCN1C(=O)CS	84003635	573736771	/nfs/dbraw/zinc/73/67/71/573736771.db2.gz	CZMYOHUUGDSPKK-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
O=C(CS)NCc1cccnc1	84003394	573736838	/nfs/dbraw/zinc/73/68/38/573736838.db2.gz	PGEFFFYDPMUMOO-UHFFFAOYSA-N	0	0	182.248	0.628	10	30		ACEERN
Cc1cccc(CNC(=O)CS)n1	84004659	573736900	/nfs/dbraw/zinc/73/69/00/573736900.db2.gz	NWTZSAAYFMPNCR-UHFFFAOYSA-N	0	0	196.275	0.936	10	30		ACEERN
N/C(=N\O)c1nc(Cl)c(Cl)[nH]1	144799987	573736955	/nfs/dbraw/zinc/73/69/55/573736955.db2.gz	SCAWYHYWHOGYTL-UHFFFAOYSA-N	0	0	195.009	0.811	10	30		ACEERN
C=C[C@@H](NCCC(F)F)C(=O)OC	393559707	573736970	/nfs/dbraw/zinc/73/69/70/573736970.db2.gz	XYGKZYKDOBRDJG-ZCFIWIBFSA-N	0	0	193.193	0.959	10	30		ACEERN
CC(=O)C(S)(CCO)C(C)=O	238052934	573736979	/nfs/dbraw/zinc/73/69/79/573736979.db2.gz	NZUYMKCGDVQGKK-UHFFFAOYSA-N	0	0	176.237	0.215	10	30		ACEERN
C=CCN(C)C(=O)Cn1ccc(N)n1	131027630	573736998	/nfs/dbraw/zinc/73/69/98/573736998.db2.gz	REDMEJOGISGODY-UHFFFAOYSA-N	0	0	194.238	0.110	10	30		ACEERN
O=C[C@H](F)C[C@H]1CCS(=O)(=O)C1	257853323	573737051	/nfs/dbraw/zinc/73/70/51/573737051.db2.gz	PMAYTKIPTSSBBC-RNFRBKRXSA-N	0	0	194.227	0.348	10	30		ACEERN
C=C[C@@H]1CC[C@H](CO)N1C(C)=O	238052927	573737071	/nfs/dbraw/zinc/73/70/71/573737071.db2.gz	JERJVYGGEFBWTM-RKDXNWHRSA-N	0	0	169.224	0.544	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCCC[C@@H]1CO	143239208	573737075	/nfs/dbraw/zinc/73/70/75/573737075.db2.gz	VTENPZHMPLQAAK-RKDXNWHRSA-N	0	0	196.250	0.425	10	30		ACEERN
CSC(=N)Nc1cc[nH]n1	144801395	573737115	/nfs/dbraw/zinc/73/71/15/573737115.db2.gz	VPUGJFONWARKFK-UHFFFAOYSA-N	0	0	156.214	0.719	10	30		ACEERN
C[C@@H](NC(=O)CS)[C@@H]1CCCO1	84003533	573737149	/nfs/dbraw/zinc/73/71/49/573737149.db2.gz	TXJGYQFMEHUIKX-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
O=C(CS)N1CCC(CO)CC1	84003419	573737158	/nfs/dbraw/zinc/73/71/58/573737158.db2.gz	YRRWKGWXQHKOQW-UHFFFAOYSA-N	0	0	189.280	0.147	10	30		ACEERN
O=C(CS)NC[C@H]1CCOC1	84004757	573737318	/nfs/dbraw/zinc/73/73/18/573737318.db2.gz	SEMFEIDDANURBV-ZCFIWIBFSA-N	0	0	175.253	0.069	10	30		ACEERN
C[C@@H]1CCCN1C(=O)CS	84003698	573737343	/nfs/dbraw/zinc/73/73/43/573737343.db2.gz	HZDCXBKQAREFAW-ZCFIWIBFSA-N	0	0	159.254	0.927	10	30		ACEERN
COC1CCN(C(=O)CS)CC1	84003490	573737373	/nfs/dbraw/zinc/73/73/73/573737373.db2.gz	IRUMRHZRCJTBLQ-UHFFFAOYSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C[C@H](NCCC(F)F)C(=O)OC	393559706	573739954	/nfs/dbraw/zinc/73/99/54/573739954.db2.gz	XYGKZYKDOBRDJG-LURJTMIESA-N	0	0	193.193	0.959	10	30		ACEERN
C#CCCNC(=O)CSC	69791913	573737456	/nfs/dbraw/zinc/73/74/56/573737456.db2.gz	CXKJNRZWYZTMAC-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
C=CCN(C)C(=O)c1n[nH]c(C)c1N	131023966	573737468	/nfs/dbraw/zinc/73/74/68/573737468.db2.gz	FLDOONQXTYGEFH-UHFFFAOYSA-N	0	0	194.238	0.558	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C(=O)CS	84003557	573737488	/nfs/dbraw/zinc/73/74/88/573737488.db2.gz	PDMWQAMEHBOQHE-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
O=C(CS)NC[C@@H]1CCCCO1	84004366	573737503	/nfs/dbraw/zinc/73/75/03/573737503.db2.gz	WGVUMXYTNHCALF-ZETCQYMHSA-N	0	0	189.280	0.602	10	30		ACEERN
C[C@@H](NC(=O)CS)C1CC1	84003529	573737520	/nfs/dbraw/zinc/73/75/20/573737520.db2.gz	MTHRMJGNJQOWNL-RXMQYKEDSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)CCO1	84003227	573737534	/nfs/dbraw/zinc/73/75/34/573737534.db2.gz	PWJBKBXPVRXNEM-ZCFIWIBFSA-N	0	0	175.253	0.164	10	30		ACEERN
Cc1cc(NCC#CCO)ccc1N	717552186	573737785	/nfs/dbraw/zinc/73/77/85/573737785.db2.gz	NUUYCQLAQKNVFQ-UHFFFAOYSA-N	0	0	190.246	0.985	10	30		ACEERN
C=CCN(C)C(=O)c1ccc(N)cn1	131028540	573737645	/nfs/dbraw/zinc/73/76/45/573737645.db2.gz	FTIAUZPIKNGRPB-UHFFFAOYSA-N	0	0	191.234	0.922	10	30		ACEERN
O=S1(=O)C=CN=C1CS	257860375	573737649	/nfs/dbraw/zinc/73/76/49/573737649.db2.gz	FFQADXGKYURSHF-UHFFFAOYSA-N	0	0	163.223	0.214	10	30		ACEERN
O=C(CS)NC[C@@H]1CCOC1	84004756	573737673	/nfs/dbraw/zinc/73/76/73/573737673.db2.gz	SEMFEIDDANURBV-LURJTMIESA-N	0	0	175.253	0.069	10	30		ACEERN
O=C(CS)NC[C@H]1CCCCO1	84004367	573737695	/nfs/dbraw/zinc/73/76/95/573737695.db2.gz	WGVUMXYTNHCALF-SSDOTTSWSA-N	0	0	189.280	0.602	10	30		ACEERN
CCN(C(=O)CS)C1CC1	84003427	573737699	/nfs/dbraw/zinc/73/76/99/573737699.db2.gz	NBZLGFRMTHQUKE-UHFFFAOYSA-N	0	0	159.254	0.927	10	30		ACEERN
Cn1cc(NC(=O)CS)cn1	84003541	573737707	/nfs/dbraw/zinc/73/77/07/573737707.db2.gz	XUDFTNCBWRNFQX-UHFFFAOYSA-N	0	0	171.225	0.288	10	30		ACEERN
CCOC#CC(=O)OCC	143267930	573737709	/nfs/dbraw/zinc/73/77/09/573737709.db2.gz	RHUHQEZZVJXMLX-UHFFFAOYSA-N	0	0	142.154	0.547	10	30		ACEERN
CC(=O)NC1(O)C=C(C)C(=O)C(C)=C1	238072589	573737774	/nfs/dbraw/zinc/73/77/74/573737774.db2.gz	VSXPJUBDNVDCKY-UHFFFAOYSA-N	0	0	195.218	0.286	10	30		ACEERN
C[C@@]1(O)CC[C@H](C=O)C[C@@]1(C)O	238502386	573737812	/nfs/dbraw/zinc/73/78/12/573737812.db2.gz	CXPSFKLEOOPOOM-DJLDLDEBSA-N	0	0	172.224	0.487	10	30		ACEERN
C#CCOc1ccc(/C=N/N)cc1	197697925	573737834	/nfs/dbraw/zinc/73/78/34/573737834.db2.gz	SCURBWVXZIYBJF-XYOKQWHBSA-N	0	0	174.203	0.991	10	30		ACEERN
O=C(CS)N1CCC[C@H](CO)C1	84003618	573737844	/nfs/dbraw/zinc/73/78/44/573737844.db2.gz	ZCZUXPVXLBLXKC-ZETCQYMHSA-N	0	0	189.280	0.147	10	30		ACEERN
C[C@H]1COCCN1C(=O)CS	84003550	573737853	/nfs/dbraw/zinc/73/78/53/573737853.db2.gz	IGSUHBOCWWPUDR-LURJTMIESA-N	0	0	175.253	0.164	10	30		ACEERN
COC(=O)c1nc(C#N)cn1C	258112964	573737867	/nfs/dbraw/zinc/73/78/67/573737867.db2.gz	ZFRMRUVSQPXGIM-UHFFFAOYSA-N	0	0	165.152	0.078	10	30		ACEERN
O=C(CS)NCC1CCC1	84003469	573737933	/nfs/dbraw/zinc/73/79/33/573737933.db2.gz	CFNXAHIHUFGUKQ-UHFFFAOYSA-N	0	0	159.254	0.833	10	30		ACEERN
CO[C@H]1CCC[C@@H]1NC(=O)CS	84004595	573737938	/nfs/dbraw/zinc/73/79/38/573737938.db2.gz	KLJCBJIRTBUKGK-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
C=C(C)C1OCC(O)CO1	238074209	573737948	/nfs/dbraw/zinc/73/79/48/573737948.db2.gz	LCXJDHBXIZPQTO-UHFFFAOYSA-N	0	0	144.170	0.296	10	30		ACEERN
CC1(C)C[C@@H]1NC(=O)CS	84004508	573737971	/nfs/dbraw/zinc/73/79/71/573737971.db2.gz	RPMHJHLUAZBREZ-YFKPBYRVSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)[C@H](C)CO1	84003554	573737998	/nfs/dbraw/zinc/73/79/98/573737998.db2.gz	PDMWQAMEHBOQHE-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
O=C(CS)N1CCCC[C@H]1CO	84003786	573738008	/nfs/dbraw/zinc/73/80/08/573738008.db2.gz	OESOXSXEZKNLAN-ZETCQYMHSA-N	0	0	189.280	0.290	10	30		ACEERN
CC(=O)Cc1noc(C)c1C#N	259619335	573738011	/nfs/dbraw/zinc/73/80/11/573738011.db2.gz	HTNSHEOOKFYJGR-UHFFFAOYSA-N	0	0	164.164	0.986	10	30		ACEERN
COC[C@H](C#N)C(OC)OC	135995414	573738075	/nfs/dbraw/zinc/73/80/75/573738075.db2.gz	ZOGALNPAGNDURI-LURJTMIESA-N	0	0	159.185	0.391	10	30		ACEERN
CC(=O)O[C@@H]1OCC=CC1=O	238072804	573738099	/nfs/dbraw/zinc/73/80/99/573738099.db2.gz	HDJUYFAAQWUSKG-ZETCQYMHSA-N	0	0	156.137	0.031	10	30		ACEERN
O=C(CS)Nc1cccnc1	84003231	573738127	/nfs/dbraw/zinc/73/81/27/573738127.db2.gz	BIRVYMVMGPTBCQ-UHFFFAOYSA-N	0	0	168.221	0.950	10	30		ACEERN
CCOCCNC(=O)CS	84003622	573738169	/nfs/dbraw/zinc/73/81/69/573738169.db2.gz	USSHJNIOMTWQHF-UHFFFAOYSA-N	0	0	163.242	0.069	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)CS	84004699	573738151	/nfs/dbraw/zinc/73/81/51/573738151.db2.gz	CNKWPAFJSBYVNC-UHNVWZDZSA-N	0	0	145.227	0.441	10	30		ACEERN
CC(=O)C1=C[C@H]2C(=O)CCC[C@H]2N1	238073458	573738160	/nfs/dbraw/zinc/73/81/60/573738160.db2.gz	MUJHAKRZTFRMCZ-HTQZYQBOSA-N	0	0	179.219	0.800	10	30		ACEERN
N#CCCCNCc1c[nH]c(=N)o1	393559735	573740149	/nfs/dbraw/zinc/74/01/49/573740149.db2.gz	YELQFQLURGNQQK-UHFFFAOYSA-N	0	0	180.211	0.481	10	30		ACEERN
CSCCCNC(=O)CS	84005098	573740942	/nfs/dbraw/zinc/74/09/42/573740942.db2.gz	AYWYBGMDXKRZNB-UHFFFAOYSA-N	0	0	179.310	0.786	10	30		ACEERN
C#CCCNC(=O)CS	84005137	573740952	/nfs/dbraw/zinc/74/09/52/573740952.db2.gz	DNMHMIMCVWICBE-UHFFFAOYSA-N	0	0	143.211	0.056	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCOC1	69791887	573740989	/nfs/dbraw/zinc/74/09/89/573740989.db2.gz	WVGHWSOCYLAJSL-QMMMGPOBSA-N	0	0	167.208	0.162	10	30		ACEERN
C#CCN(CC#C)C(=O)CC1CC1	308428276	573739830	/nfs/dbraw/zinc/73/98/30/573739830.db2.gz	YFJSUAHWWLKFMA-UHFFFAOYSA-N	0	0	175.231	0.882	10	30		ACEERN
C[C@@H](CC#N)N(C)C(=O)CS	84004915	573739836	/nfs/dbraw/zinc/73/98/36/573739836.db2.gz	MHHHIZRENLZGCF-LURJTMIESA-N	0	0	172.253	0.677	10	30		ACEERN
CSCCNC(=O)CS	84005096	573740046	/nfs/dbraw/zinc/74/00/46/573740046.db2.gz	VHHXJWQLIBNIME-UHFFFAOYSA-N	0	0	165.283	0.395	10	30		ACEERN
CC(=O)C1=C[C@H]2OCO[C@H]2O1	238073793	573740110	/nfs/dbraw/zinc/74/01/10/573740110.db2.gz	GIDLAEYXANXQGG-RQJHMYQMSA-N	0	0	156.137	0.189	10	30		ACEERN
C[C@@]1(C=O)CC[C@@](C)(O)CO1	238502257	573740111	/nfs/dbraw/zinc/74/01/11/573740111.db2.gz	NGJHPHGCCYPHHP-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
C#CCCN1CCCOC1=O	69792061	573740123	/nfs/dbraw/zinc/74/01/23/573740123.db2.gz	TVOKIHVAECZRNQ-UHFFFAOYSA-N	0	0	153.181	0.852	10	30		ACEERN
CC(=O)NC1=C(C)CSC1=O	238073584	573740131	/nfs/dbraw/zinc/74/01/31/573740131.db2.gz	CAORUSDKMCKTBO-UHFFFAOYSA-N	0	0	171.221	0.670	10	30		ACEERN
C=C(C)CC(=O)NC	143214169	573740240	/nfs/dbraw/zinc/74/02/40/573740240.db2.gz	SIMHRQGBZOQZTQ-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
C/C=C1\C(=O)OC[C@@H]1C=O	238073601	573740257	/nfs/dbraw/zinc/74/02/57/573740257.db2.gz	YAIPWLWTIRUFGS-YLNOTJRMSA-N	0	0	140.138	0.305	10	30		ACEERN
C=CCN(C)C(=O)c1n[nH]cc1N	131024913	573740275	/nfs/dbraw/zinc/74/02/75/573740275.db2.gz	YDLMCBQKRABRPC-UHFFFAOYSA-N	0	0	180.211	0.250	10	30		ACEERN
O=C(CS)NCC1CCOCC1	84005042	573740310	/nfs/dbraw/zinc/74/03/10/573740310.db2.gz	ZZWYOVQSFRTBJQ-UHFFFAOYSA-N	0	0	189.280	0.459	10	30		ACEERN
CC[C@H](C#N)OC(=O)c1csnn1	308427891	573740348	/nfs/dbraw/zinc/74/03/48/573740348.db2.gz	SBIGFYIYAQDHFP-RXMQYKEDSA-N	0	0	197.219	0.997	10	30		ACEERN
C=C[C@@H](CO)Nc1ncncc1N	717552280	573740421	/nfs/dbraw/zinc/74/04/21/573740421.db2.gz	OWVXTGVGGLWBOY-LURJTMIESA-N	0	0	180.211	0.018	10	30		ACEERN
CCCC#CC(=O)N[C@H](C)/C=C/CO	308427962	573740445	/nfs/dbraw/zinc/74/04/45/573740445.db2.gz	VMOBGPYGLBIUQP-VQCYPWCPSA-N	0	0	195.262	0.843	10	30		ACEERN
O=C(CS)N1CCCOCC1	84004807	573740457	/nfs/dbraw/zinc/74/04/57/573740457.db2.gz	ASHAJYQQTQHUIL-UHFFFAOYSA-N	0	0	175.253	0.165	10	30		ACEERN
CCCOCCCNC(=O)CC#N	130939774	573740494	/nfs/dbraw/zinc/74/04/94/573740494.db2.gz	VLHYLQQIOSZZFM-UHFFFAOYSA-N	0	0	184.239	0.833	10	30		ACEERN
C=C1C=CC(=O)[C@H](OC(C)=O)O1	238072522	573740517	/nfs/dbraw/zinc/74/05/17/573740517.db2.gz	YAKVMYOVNASHRW-QMMMGPOBSA-N	0	0	168.148	0.545	10	30		ACEERN
CCC[C@H](C)NC(=O)CNCCC#N	308697449	573740574	/nfs/dbraw/zinc/74/05/74/573740574.db2.gz	SUBAXHXICSKTCJ-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
C/C=C1\C(=O)OC[C@H]1C=O	238075446	573740677	/nfs/dbraw/zinc/74/06/77/573740677.db2.gz	YAIPWLWTIRUFGS-LUYJLRHBSA-N	0	0	140.138	0.305	10	30		ACEERN
CC(=O)C1=C[C@@H]2C(=O)CCC[C@H]2N1	238073823	573740721	/nfs/dbraw/zinc/74/07/21/573740721.db2.gz	MUJHAKRZTFRMCZ-JGVFFNPUSA-N	0	0	179.219	0.800	10	30		ACEERN
C#CCCNC(=O)CC(C)=O	69791370	573740727	/nfs/dbraw/zinc/74/07/27/573740727.db2.gz	ZFMWAZFGOGRRNA-UHFFFAOYSA-N	0	0	153.181	0.105	10	30		ACEERN
C#CCCNC(=O)c1cnc(C)cn1	69791890	573740753	/nfs/dbraw/zinc/74/07/53/573740753.db2.gz	WYEDAONRFIHPPR-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
C[NH+](C)[C@@H]1CCN(C(=O)CS)C1	84004886	573740779	/nfs/dbraw/zinc/74/07/79/573740779.db2.gz	ZUNRECNEYSJFQW-SSDOTTSWSA-N	0	0	188.296	0.079	10	30		ACEERN
O=C(CS)N[C@@H]1CCCOC1	84004976	573741057	/nfs/dbraw/zinc/74/10/57/573741057.db2.gz	RDFNDQIURDBLCS-ZCFIWIBFSA-N	0	0	175.253	0.211	10	30		ACEERN
CC(=O)O[C@@H]1OCC(=O)C=C1C	238072765	573741059	/nfs/dbraw/zinc/74/10/59/573741059.db2.gz	ZDISOGSTTAGTTR-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
CCC[C@H](N[C@H](C)CC#N)C(N)=O	308426869	573741102	/nfs/dbraw/zinc/74/11/02/573741102.db2.gz	RQQOBKFPEHSZQP-SFYZADRCSA-N	0	0	183.255	0.532	10	30		ACEERN
C[C@@]1(O)CC[C@H](CC=O)[C@@H](O)C1	238502443	573741109	/nfs/dbraw/zinc/74/11/09/573741109.db2.gz	HCPJYSOVTRGESZ-HRDYMLBCSA-N	0	0	172.224	0.487	10	30		ACEERN
O=C(CS)NCCC1CC1	84005402	573741125	/nfs/dbraw/zinc/74/11/25/573741125.db2.gz	YULPFWFSEGTQFV-UHFFFAOYSA-N	0	0	159.254	0.833	10	30		ACEERN
C=CCN[C@H]1Nc2ccnn2S1	238075184	573741154	/nfs/dbraw/zinc/74/11/54/573741154.db2.gz	IPPRZDNHQOSWSP-ZETCQYMHSA-N	0	0	182.252	0.864	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)CCCO1	84004803	573741255	/nfs/dbraw/zinc/74/12/55/573741255.db2.gz	LPXZQSBEIQPWFZ-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
C=C(C)C1=C[C@H](O)CC1=O	238073493	573741298	/nfs/dbraw/zinc/74/12/98/573741298.db2.gz	GHCUMXQAVGSPIR-LURJTMIESA-N	0	0	138.166	0.823	10	30		ACEERN
CC(=O)Nc1cc(C#N)cn1CC=O	238072199	573741314	/nfs/dbraw/zinc/74/13/14/573741314.db2.gz	ZBUGSLTVDNSBQY-UHFFFAOYSA-N	0	0	191.190	0.517	10	30		ACEERN
CC[C@@H](C#N)OC(=O)c1csnn1	308427892	573741377	/nfs/dbraw/zinc/74/13/77/573741377.db2.gz	SBIGFYIYAQDHFP-YFKPBYRVSA-N	0	0	197.219	0.997	10	30		ACEERN
Cc1nc(C#N)n2nc[nH]c(=O)c12	259619394	573741413	/nfs/dbraw/zinc/74/14/13/573741413.db2.gz	HUNSAMCZZRDTKA-UHFFFAOYSA-N	0	0	175.151	0.010	10	30		ACEERN
Cc1cccc(C#N)c1[C@H]([NH3+])C(=O)[O-]	238500272	573741488	/nfs/dbraw/zinc/74/14/88/573741488.db2.gz	PBRDKAITISMGJR-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
C=C[C@H](CO)Nc1ncncc1N	717552281	573741516	/nfs/dbraw/zinc/74/15/16/573741516.db2.gz	OWVXTGVGGLWBOY-ZCFIWIBFSA-N	0	0	180.211	0.018	10	30		ACEERN
CC(=O)O[C@H]1C=C(C)C(=O)CO1	238072720	573741530	/nfs/dbraw/zinc/74/15/30/573741530.db2.gz	MWAHLFSFGNNYCR-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
CC(=O)NC1=C(C(C)=O)C(=O)CCC1	238073312	573741592	/nfs/dbraw/zinc/74/15/92/573741592.db2.gz	ZAWVKMYRBWKHDL-UHFFFAOYSA-N	0	0	195.218	0.719	10	30		ACEERN
CC[C@@H](COC)NC(=O)CS	84005206	573741659	/nfs/dbraw/zinc/74/16/59/573741659.db2.gz	KOESNPHFPIAKSE-LURJTMIESA-N	0	0	177.269	0.457	10	30		ACEERN
O=c1[nH]c2cccnc2n1C[C@@H]1CO1	75946338	573741687	/nfs/dbraw/zinc/74/16/87/573741687.db2.gz	IKGQVCSRZWUMHG-ZCFIWIBFSA-N	0	0	191.190	0.123	10	30		ACEERN
C#CCCNC(=O)CC=C	69791848	573741714	/nfs/dbraw/zinc/74/17/14/573741714.db2.gz	CLMDLZVXPSASID-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCCO1	69791944	573741725	/nfs/dbraw/zinc/74/17/25/573741725.db2.gz	TVSBVEDROLJQMI-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCCNS(=O)(=O)CCCC	69792030	573741788	/nfs/dbraw/zinc/74/17/88/573741788.db2.gz	LBNUOZHSGAIYLP-UHFFFAOYSA-N	0	0	189.280	0.729	10	30		ACEERN
C=CC1(C(=C)C)C(=O)[N-]C(=O)NC1=O	238071489	573741809	/nfs/dbraw/zinc/74/18/09/573741809.db2.gz	PXLUGTBNAZORGC-UHFFFAOYSA-N	0	0	194.190	0.101	10	30		ACEERN
CCC[C@@H](C)NC(=O)CNCCC#N	308697448	573741818	/nfs/dbraw/zinc/74/18/18/573741818.db2.gz	SUBAXHXICSKTCJ-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
Cc1ccc2c(c1)N(O)C(=O)[C@@H](O)O2	238502202	573741820	/nfs/dbraw/zinc/74/18/20/573741820.db2.gz	BNKAZOWOUSAOFT-VIFPVBQESA-N	0	0	195.174	0.428	10	30		ACEERN
Cc1nccc(CC=O)n1	125005295	573741836	/nfs/dbraw/zinc/74/18/36/573741836.db2.gz	NMWQYZHLVRUIKT-UHFFFAOYSA-N	0	0	136.154	0.526	10	30		ACEERN
CN1CC[C@@H](c2noc(CC=O)n2)C1	258115132	573741916	/nfs/dbraw/zinc/74/19/16/573741916.db2.gz	SWJMDFZPRYXSLJ-SSDOTTSWSA-N	0	0	195.222	0.230	10	30		ACEERN
CC(=O)C1=C[C@H]2C(=O)CCC[C@@H]2N1	238073514	573741941	/nfs/dbraw/zinc/74/19/41/573741941.db2.gz	MUJHAKRZTFRMCZ-SFYZADRCSA-N	0	0	179.219	0.800	10	30		ACEERN
C#CCCNC(=O)CC1CC1	69791965	573742027	/nfs/dbraw/zinc/74/20/27/573742027.db2.gz	WMRMAALIXAVDMS-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
O=C(CS)N[C@H]1CCCOC1	84004975	573742414	/nfs/dbraw/zinc/74/24/14/573742414.db2.gz	RDFNDQIURDBLCS-LURJTMIESA-N	0	0	175.253	0.211	10	30		ACEERN
C#CCCN1CCC(=O)C1	69790657	573742139	/nfs/dbraw/zinc/74/21/39/573742139.db2.gz	PXTCNFBBLMKVRI-UHFFFAOYSA-N	0	0	137.182	0.285	10	30		ACEERN
N#CCN(CC#N)Cc1ccno1	308427755	573742270	/nfs/dbraw/zinc/74/22/70/573742270.db2.gz	YEBNQMOWYTTYDN-UHFFFAOYSA-N	0	0	176.179	0.524	10	30		ACEERN
CN1CCS[C@H](C#N)C1	259619763	573742274	/nfs/dbraw/zinc/74/22/74/573742274.db2.gz	FFSLEZFHJHXUMR-ZCFIWIBFSA-N	0	0	142.227	0.557	10	30		ACEERN
O=C(CS)NCc1cscn1	84005052	573742334	/nfs/dbraw/zinc/74/23/34/573742334.db2.gz	NQPJCHHMOYDDFC-UHFFFAOYSA-N	0	0	188.277	0.689	10	30		ACEERN
CC[C@H](F)CN(CCO)CCC#N	308427512	573742342	/nfs/dbraw/zinc/74/23/42/573742342.db2.gz	RUJUQQGPTIVNSC-VIFPVBQESA-N	0	0	188.246	0.942	10	30		ACEERN
O=CCOCCF	258102082	573742433	/nfs/dbraw/zinc/74/24/33/573742433.db2.gz	XZEZODIITWGNCH-UHFFFAOYSA-N	0	0	106.096	0.171	10	30		ACEERN
O=CCc1nc(C2CCOCC2)no1	258103181	573742378	/nfs/dbraw/zinc/74/23/78/573742378.db2.gz	SEGJZPLRJQVXMR-UHFFFAOYSA-N	0	0	196.206	0.705	10	30		ACEERN
C[C@@]1(O)CCCC(C=O)=C1O	238499926	573742386	/nfs/dbraw/zinc/74/23/86/573742386.db2.gz	LQGZLZDDMJSFMF-HQZHTGGTSA-N	0	0	156.181	0.932	10	30		ACEERN
C=CCNc1scc(O)c1C(C)=O	238061304	573743185	/nfs/dbraw/zinc/74/31/85/573743185.db2.gz	IXBQHHWJARLEQN-UHFFFAOYSA-N	0	0	197.259	0.879	10	30		ACEERN
C#CC[N@@H+](CCCCOC)CC(=O)[O-]	131040388	573743255	/nfs/dbraw/zinc/74/32/55/573743255.db2.gz	OHTOCPWQGUTYHM-UHFFFAOYSA-N	0	0	199.250	0.433	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cc[nH]n1	306314945	573743371	/nfs/dbraw/zinc/74/33/71/573743371.db2.gz	PHKXHRLRZSQUJV-ZETCQYMHSA-N	0	0	164.212	0.754	10	30		ACEERN
CN1CC[C@H](c2noc(CC=O)n2)C1	258115134	573743399	/nfs/dbraw/zinc/74/33/99/573743399.db2.gz	SWJMDFZPRYXSLJ-ZETCQYMHSA-N	0	0	195.222	0.230	10	30		ACEERN
O=C[C@H](F)C[C@@H]1CCOC1	258419985	573743674	/nfs/dbraw/zinc/74/36/74/573743674.db2.gz	BWAFQHGUSMPNCH-NKWVEPMBSA-N	0	0	146.161	0.950	10	30		ACEERN
C#CC[C@@H](O)CCC(OC)OC	238335786	573743787	/nfs/dbraw/zinc/74/37/87/573743787.db2.gz	UGAGABDMXSNYJO-MRVPVSSYSA-N	0	0	172.224	0.770	10	30		ACEERN
Cc1ccc(CNC(=O)CS)cn1	84004842	573743744	/nfs/dbraw/zinc/74/37/44/573743744.db2.gz	SCBKRFNHLPMGGO-UHFFFAOYSA-N	0	0	196.275	0.936	10	30		ACEERN
C[C@H]1CSCCN1C(=O)CS	84005131	573743778	/nfs/dbraw/zinc/74/37/78/573743778.db2.gz	ABCFMVQEFLYHGZ-LURJTMIESA-N	0	0	191.321	0.880	10	30		ACEERN
CC(=O)N[C@]1(C#N)C[C@H]1C(F)(F)F	238060806	573743853	/nfs/dbraw/zinc/74/38/53/573743853.db2.gz	YOUKEXJUYUBGQS-RITPCOANSA-N	0	0	192.140	0.967	10	30		ACEERN
O=C[C@@H](F)C[C@@H]1CCOC1	258419984	573743876	/nfs/dbraw/zinc/74/38/76/573743876.db2.gz	BWAFQHGUSMPNCH-BQBZGAKWSA-N	0	0	146.161	0.950	10	30		ACEERN
N#Cc1ccc(NCCC(N)=O)cn1	122448300	573744313	/nfs/dbraw/zinc/74/43/13/573744313.db2.gz	MFWGURJTLPGROK-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
C=CCOC1=C[C@H]2NC(=O)[C@@H]12	238079484	573743943	/nfs/dbraw/zinc/74/39/43/573743943.db2.gz	MYHFTPKJGUFOQX-IYSWYEEDSA-N	0	0	151.165	0.201	10	30		ACEERN
CC(C)OC(=O)N(CC#N)CC#N	126908153	573743981	/nfs/dbraw/zinc/74/39/81/573743981.db2.gz	WWDSDYPCZHPFFZ-UHFFFAOYSA-N	0	0	181.195	0.881	10	30		ACEERN
C=C(OC)[C@@H](O)C(C)(OC)OC	238339180	573744071	/nfs/dbraw/zinc/74/40/71/573744071.db2.gz	ZSRDBQVBRSLGTC-SSDOTTSWSA-N	0	0	176.212	0.516	10	30		ACEERN
C=CCNC(=O)N(O)CC=C	238707398	573744142	/nfs/dbraw/zinc/74/41/42/573744142.db2.gz	MAOIWLDCCNJJJF-UHFFFAOYSA-N	0	0	156.185	0.759	10	30		ACEERN
CC(=NC(=O)[C@H](O)C(C)C)N(C)C	393560880	573744177	/nfs/dbraw/zinc/74/41/77/573744177.db2.gz	AZMRSKDDMMMZIH-MRVPVSSYSA-N	0	0	186.255	0.510	10	30		ACEERN
COC(CNC(C)(C)C#N)OC	238337303	573744192	/nfs/dbraw/zinc/74/41/92/573744192.db2.gz	SRQKHNWTBXAPOM-UHFFFAOYSA-N	0	0	172.228	0.497	10	30		ACEERN
C[C@@]1(O)CCC[C@H]1C#CCCO	238501275	573744330	/nfs/dbraw/zinc/74/43/30/573744330.db2.gz	BFJFBOPBEZIMOH-NXEZZACHSA-N	0	0	168.236	0.923	10	30		ACEERN
CC(=O)C1=CCCN2C(=O)CC[C@H]12	238064240	573749663	/nfs/dbraw/zinc/74/96/63/573749663.db2.gz	CSVIXOFRJDMXHZ-SECBINFHSA-N	0	0	179.219	0.897	10	30		ACEERN
C=C(C)CC(=O)OCCO	238076298	573746594	/nfs/dbraw/zinc/74/65/94/573746594.db2.gz	HHXMVLGUDMNPPY-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
C=CCNc1nc[nH]c(=O)c1C=O	238075813	573746616	/nfs/dbraw/zinc/74/66/16/573746616.db2.gz	HFIWKUIQJHOASU-UHFFFAOYSA-N	0	0	179.179	0.180	10	30		ACEERN
CN(CC=O)CCc1ccc[nH]1	258903643	573746633	/nfs/dbraw/zinc/74/66/33/573746633.db2.gz	OJSSEENLCDDJJL-UHFFFAOYSA-N	0	0	166.224	0.688	10	30		ACEERN
N#Cc1nc(N)nc2c1CSCC2	259563996	573746791	/nfs/dbraw/zinc/74/67/91/573746791.db2.gz	FIUJSMOBBUYQFZ-UHFFFAOYSA-N	0	0	192.247	0.720	10	30		ACEERN
C=CCNc1nc2n[nH]cc2c(=O)[nH]1	238076353	573746840	/nfs/dbraw/zinc/74/68/40/573746840.db2.gz	FMRYJROKOXDWRF-UHFFFAOYSA-N	0	0	191.194	0.244	10	30		ACEERN
C[C@@]1(O)NC(c2ccccc2)=CC1=O	238497307	573749835	/nfs/dbraw/zinc/74/98/35/573749835.db2.gz	ALNYMXPZEQQKRS-NSHDSACASA-N	0	0	189.214	0.908	10	30		ACEERN
C[C@]12CC(=O)C(=O)[C@H]1CC[C@@H]2O	238497814	573748500	/nfs/dbraw/zinc/74/85/00/573748500.db2.gz	BWVPABLUNLUBSI-SHRPOTNHSA-N	0	0	168.192	0.788	10	30		ACEERN
CC(=O)C1=CC[C@H](O)[C@H](O)C1	238065511	573748737	/nfs/dbraw/zinc/74/87/37/573748737.db2.gz	PMHRFTAYNAQKKL-JGVFFNPUSA-N	0	0	156.181	0.017	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1ocnc1C	717551214	573748513	/nfs/dbraw/zinc/74/85/13/573748513.db2.gz	DTCUFRKRLMZBFZ-ZETCQYMHSA-N	0	0	196.206	0.260	10	30		ACEERN
CC(=O)C1=CC[C@@H](O)O1	238065001	573748613	/nfs/dbraw/zinc/74/86/13/573748613.db2.gz	FIKZBVFBVRQQAW-LURJTMIESA-N	0	0	128.127	0.198	10	30		ACEERN
CN(CC(F)F)C[C@@H]1CO1	122454643	573748619	/nfs/dbraw/zinc/74/86/19/573748619.db2.gz	ZZGSASVUDHZSPI-RXMQYKEDSA-N	0	0	151.156	0.582	10	30		ACEERN
C=C(CC(C)(C)NC(C)=O)NC(C)=O	238063749	573748831	/nfs/dbraw/zinc/74/88/31/573748831.db2.gz	FYDBQLUHVVGUOO-UHFFFAOYSA-N	0	0	198.266	0.941	10	30		ACEERN
CC(=O)C1=C[C@@H](O)[C@](C)(O)CC1	238066071	573748922	/nfs/dbraw/zinc/74/89/22/573748922.db2.gz	XDKUISUDMUIILV-RKDXNWHRSA-N	0	0	170.208	0.408	10	30		ACEERN
CC=Cc1oc(=O)ccc1O	238063246	573749132	/nfs/dbraw/zinc/74/91/32/573749132.db2.gz	PQBNPKGIYGAYBA-TYWZFMJISA-N	0	0	152.149	0.613	10	30		ACEERN
C[C@@]1(O)NC=C(c2ccccc2)C1=O	238497362	573749258	/nfs/dbraw/zinc/74/92/58/573749258.db2.gz	ALDUEHWYGNFMGH-NSHDSACASA-N	0	0	189.214	0.908	10	30		ACEERN
CC(=O)C1=C[C@H](O)[C@](C)(O)CC1	238066776	573749289	/nfs/dbraw/zinc/74/92/89/573749289.db2.gz	XDKUISUDMUIILV-DTWKUNHWSA-N	0	0	170.208	0.408	10	30		ACEERN
C=CCOC(=O)NC(C)=O	238067035	573749329	/nfs/dbraw/zinc/74/93/29/573749329.db2.gz	JKJRYBKWBOZJKX-UHFFFAOYSA-N	0	0	143.142	0.445	10	30		ACEERN
C=CCNC(=O)N(C)CCOCC	393562086	573749338	/nfs/dbraw/zinc/74/93/38/573749338.db2.gz	GNIAMXFHPMUWKZ-UHFFFAOYSA-N	0	0	186.255	0.850	10	30		ACEERN
CC(=O)C1=CC[C@](C)(O)[C@H](O)C1	238065657	573749358	/nfs/dbraw/zinc/74/93/58/573749358.db2.gz	DDAQAKOPPBMOCW-BDAKNGLRSA-N	0	0	170.208	0.408	10	30		ACEERN
CC(=O)C1=C[C@H](O)[C@@](C)(O)CC1	238066749	573749381	/nfs/dbraw/zinc/74/93/81/573749381.db2.gz	XDKUISUDMUIILV-IUCAKERBSA-N	0	0	170.208	0.408	10	30		ACEERN
O=C([O-])C#CC[C@@H]1CCCC[NH2+]1	258116566	573749439	/nfs/dbraw/zinc/74/94/39/573749439.db2.gz	ICEOIXASQGVPDW-QMMMGPOBSA-N	0	0	167.208	0.607	10	30		ACEERN
Nc1nc[nH]c1CS	257864035	573749487	/nfs/dbraw/zinc/74/94/87/573749487.db2.gz	CWMUPHYGYWYWCR-UHFFFAOYSA-N	0	0	129.188	0.422	10	30		ACEERN
Cc1cnc(C#N)nc1N	238497818	573749815	/nfs/dbraw/zinc/74/98/15/573749815.db2.gz	UZJCLOJLDCBAJB-UHFFFAOYSA-N	0	0	134.142	0.239	10	30		ACEERN
C/C=C/[C@H]1OC(=O)O[C@@H]1C=O	238063558	573749681	/nfs/dbraw/zinc/74/96/81/573749681.db2.gz	FCPBVSYDGPNQFK-SRGUAZEISA-N	0	0	156.137	0.665	10	30		ACEERN
N#C[C@@H]1CCS(=O)(=O)CC[C@@H]1F	259564386	573749751	/nfs/dbraw/zinc/74/97/51/573749751.db2.gz	CPGBJLYXZQOLQG-BQBZGAKWSA-N	0	0	191.227	0.673	10	30		ACEERN
O=C[C@@]1(O)CCc2ccc(O)cc2C1	257864625	573753133	/nfs/dbraw/zinc/75/31/33/573753133.db2.gz	RUYUWWLBHKUUFH-LLVKDONJSA-N	0	0	192.214	0.811	10	30		ACEERN
CC(=O)NC1=C(C(C)=O)C(=O)[C@@H]2C[C@H]12	238078994	573753153	/nfs/dbraw/zinc/75/31/53/573753153.db2.gz	SUNQBYAJBYJLFR-NKWVEPMBSA-N	0	0	193.202	0.184	10	30		ACEERN
N#C[C@H](N)Cc1ncc2n1CCCC2	259564070	573751577	/nfs/dbraw/zinc/75/15/77/573751577.db2.gz	FLRKJWADPOXVTI-MRVPVSSYSA-N	0	0	190.250	0.613	10	30		ACEERN
C[C@H]1OCC[C@@H](CC=O)CO1	238496602	573751608	/nfs/dbraw/zinc/75/16/08/573751608.db2.gz	JUAOMXUXWOEQKB-JGVFFNPUSA-N	0	0	158.197	0.975	10	30		ACEERN
CC(=O)CC#CC(C)(C)O	238078068	573753162	/nfs/dbraw/zinc/75/31/62/573753162.db2.gz	VPDDTCDXNKELGJ-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
C[C@H]1OCC[C@H](CC=O)CO1	238497741	573751676	/nfs/dbraw/zinc/75/16/76/573751676.db2.gz	JUAOMXUXWOEQKB-YUMQZZPRSA-N	0	0	158.197	0.975	10	30		ACEERN
CC(=O)NC1=C(C)C(=O)C=C(C)C1=O	238065967	573751760	/nfs/dbraw/zinc/75/17/60/573751760.db2.gz	DCZPBLXTAIMKOQ-UHFFFAOYSA-N	0	0	193.202	0.495	10	30		ACEERN
CCc1nc(CC)n(CC#N)n1	84065794	573751797	/nfs/dbraw/zinc/75/17/97/573751797.db2.gz	VLCCSFIOWOKWOU-UHFFFAOYSA-N	0	0	164.212	0.926	10	30		ACEERN
O=C([O-])C#CC[C@H]1CCCC[NH2+]1	258116565	573751837	/nfs/dbraw/zinc/75/18/37/573751837.db2.gz	ICEOIXASQGVPDW-MRVPVSSYSA-N	0	0	167.208	0.607	10	30		ACEERN
C=C1C(C(C)=O)=NNC1(C)C	238067272	573751868	/nfs/dbraw/zinc/75/18/68/573751868.db2.gz	BSDNGWVOCOKPAX-UHFFFAOYSA-N	0	0	152.197	0.869	10	30		ACEERN
CC(=O)C1=CC[C@@H](O)C1	238064959	573751928	/nfs/dbraw/zinc/75/19/28/573751928.db2.gz	AHCGOESTTDWACP-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
O=C[C@@]1(F)CCCOC1	257865536	573752163	/nfs/dbraw/zinc/75/21/63/573752163.db2.gz	WTGLHYHUBPZTCO-LURJTMIESA-N	0	0	132.134	0.704	10	30		ACEERN
COC(Cl)(C=O)OC	143303598	573752293	/nfs/dbraw/zinc/75/22/93/573752293.db2.gz	IHMTWHRSGVGRKZ-UHFFFAOYSA-N	0	0	138.550	0.371	10	30		ACEERN
Nc1cnoc1CS	257873673	573752315	/nfs/dbraw/zinc/75/23/15/573752315.db2.gz	FVYZZRLGMWFSAE-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
CC(C)CCNC(=O)NCC#N	217264497	573752453	/nfs/dbraw/zinc/75/24/53/573752453.db2.gz	LLPYNWWWECWLGP-UHFFFAOYSA-N	0	0	169.228	0.855	10	30		ACEERN
O=C[C@]1(O)CCc2ccc(O)cc2C1	257864627	573752467	/nfs/dbraw/zinc/75/24/67/573752467.db2.gz	RUYUWWLBHKUUFH-NSHDSACASA-N	0	0	192.214	0.811	10	30		ACEERN
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C[C@H](C=O)CN1CCCC1=O	108331485	573758162	/nfs/dbraw/zinc/75/81/62/573758162.db2.gz	OHFOFZPIPKPSAV-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
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C#CCN(CC1CC1)C(=O)CS	130978346	573759207	/nfs/dbraw/zinc/75/92/07/573759207.db2.gz	FWDNZBQIQIPORL-UHFFFAOYSA-N	0	0	183.276	0.788	10	30		ACEERN
CCC(=O)C#CN(C)C	259184283	573758318	/nfs/dbraw/zinc/75/83/18/573758318.db2.gz	MJHDPWJWUGCBLI-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C[C@H]1O[C@@]1(C=O)C(F)(F)F	238505854	573758322	/nfs/dbraw/zinc/75/83/22/573758322.db2.gz	DSSACYWTMGMMJV-QWWZWVQMSA-N	0	0	154.087	0.905	10	30		ACEERN
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N#CCNc1ccc[nH]1	258915767	573758698	/nfs/dbraw/zinc/75/86/98/573758698.db2.gz	ZOHNQAYPDDPNEA-UHFFFAOYSA-N	0	0	121.143	0.950	10	30		ACEERN
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C[C@@H](C=O)Cn1cc[nH]c1=O	108331380	573758826	/nfs/dbraw/zinc/75/88/26/573758826.db2.gz	FJLPVKPQVWVZRQ-ZCFIWIBFSA-N	0	0	154.169	0.011	10	30		ACEERN
C=C(C)C[C@@H]1NCCCOC1=O	238098283	573759511	/nfs/dbraw/zinc/75/95/11/573759511.db2.gz	BYOGIJOQRYCZSI-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
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C[C@@H](C=O)CN1CCC1=O	108331126	573758936	/nfs/dbraw/zinc/75/89/36/573758936.db2.gz	NCNCPAMATSFXML-ZCFIWIBFSA-N	0	0	141.170	0.054	10	30		ACEERN
COC(=O)[C@@H]1CC[C@H](C#CCO)C1	143447682	573758943	/nfs/dbraw/zinc/75/89/43/573758943.db2.gz	FCZZXENUMOGLPM-DTWKUNHWSA-N	0	0	182.219	0.571	10	30		ACEERN
C[C@H]1O[C@@]1(C(N)=O)c1ccccc1	238505640	573759073	/nfs/dbraw/zinc/75/90/73/573759073.db2.gz	TUFALWQHQLVFSJ-GMSGAONNSA-N	0	0	177.203	0.786	10	30		ACEERN
CC[C@H]1C[N@H+](CCS)CCN1C	87052307	573759155	/nfs/dbraw/zinc/75/91/55/573759155.db2.gz	YLBDZWFONNCNAC-VIFPVBQESA-N	0	0	188.340	0.942	10	30		ACEERN
C=C(C)CCN1C(=O)CC[C@@H]1O	238082556	573759244	/nfs/dbraw/zinc/75/92/44/573759244.db2.gz	LPKHBWDGZCFXJZ-QMMMGPOBSA-N	0	0	169.224	0.893	10	30		ACEERN
CC(C)C[C@H](O)[C@@H](N)C#N	259620291	573759312	/nfs/dbraw/zinc/75/93/12/573759312.db2.gz	NLIIGOCWXBFYRP-BQBZGAKWSA-N	0	0	142.202	0.244	10	30		ACEERN
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CCN1CC[N@H+](CCS)C[C@@H]1C	87051869	573759344	/nfs/dbraw/zinc/75/93/44/573759344.db2.gz	RZPCHHJSZQFCBN-VIFPVBQESA-N	0	0	188.340	0.942	10	30		ACEERN
N#CCCS(=O)(=O)c1ccc[nH]1	259183623	573759399	/nfs/dbraw/zinc/75/93/99/573759399.db2.gz	XLMDVBNJUQEXCS-UHFFFAOYSA-N	0	0	184.220	0.702	10	30		ACEERN
C=CCNc1oc(C)nc1C(N)=O	238506169	573759414	/nfs/dbraw/zinc/75/94/14/573759414.db2.gz	URXOUOAGDDFVBI-UHFFFAOYSA-N	0	0	181.195	0.680	10	30		ACEERN
NC(=NO)c1cnn(CCC2CC2)c1	308697082	573759422	/nfs/dbraw/zinc/75/94/22/573759422.db2.gz	UAAQGIBHFPNNHF-UHFFFAOYSA-N	0	0	194.238	0.778	10	30		ACEERN
C#CCN(CC)C(=O)CC[C@H](C)O	130975146	573759569	/nfs/dbraw/zinc/75/95/69/573759569.db2.gz	HKKPQHZMHWKPEP-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
C[C@@H](C=O)CN1CCCC1=O	108331488	573759799	/nfs/dbraw/zinc/75/97/99/573759799.db2.gz	OHFOFZPIPKPSAV-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
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N#CCNC[C@@H](O)c1cccc(O)c1	238708706	573759832	/nfs/dbraw/zinc/75/98/32/573759832.db2.gz	XCSNPFMNJRUDFX-SNVBAGLBSA-N	0	0	192.218	0.539	10	30		ACEERN
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C[C@H](C=O)CN1C[C@@H](C)CC1=O	108332775	573761050	/nfs/dbraw/zinc/76/10/50/573761050.db2.gz	ZCGGMFLXUKKZEE-YUMQZZPRSA-N	0	0	169.224	0.690	10	30		ACEERN
CC(C)C[C@@H](O)[C@@H](N)C#N	259620292	573760731	/nfs/dbraw/zinc/76/07/31/573760731.db2.gz	NLIIGOCWXBFYRP-NKWVEPMBSA-N	0	0	142.202	0.244	10	30		ACEERN
CC(C)(C)N1CN=C(NC#N)NC1	238090714	573760764	/nfs/dbraw/zinc/76/07/64/573760764.db2.gz	WWFIRDDIPWFASI-UHFFFAOYSA-N	0	0	181.243	0.032	10	30		ACEERN
C[C@@H](C=O)CN1CC[C@@H](C)C1=O	108332760	573760881	/nfs/dbraw/zinc/76/08/81/573760881.db2.gz	ZHSYMGWFZWSKKT-HTQZYQBOSA-N	0	0	169.224	0.690	10	30		ACEERN
C[C@@H](C=O)CN1CCCCC1=O	108332755	573760906	/nfs/dbraw/zinc/76/09/06/573760906.db2.gz	OXZWFBHMRQOTNS-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
O=CCc1noc([C@@H]2CCOC2)n1	258122277	573760931	/nfs/dbraw/zinc/76/09/31/573760931.db2.gz	UAUBIMNSXWYATD-ZCFIWIBFSA-N	0	0	182.179	0.315	10	30		ACEERN
N#C[C@H]1CN(C/C=C/CS)CCO1	87077281	573760935	/nfs/dbraw/zinc/76/09/35/573760935.db2.gz	NUFYNCVBQOYBDE-VWCDRPFISA-N	0	0	198.291	0.697	10	30		ACEERN
C=CC[C@@H]1SCCNC1=O	238089423	573761052	/nfs/dbraw/zinc/76/10/52/573761052.db2.gz	MQXWOAMWCAGNHR-LURJTMIESA-N	0	0	157.238	0.794	10	30		ACEERN
C=CC[C@@H]1CS(=O)(=O)CC1=O	238088049	573761070	/nfs/dbraw/zinc/76/10/70/573761070.db2.gz	MLRJOZCGWLIITP-ZCFIWIBFSA-N	0	0	174.221	0.176	10	30		ACEERN
C[C@H](C=O)CN1CC[C@H](C)C1=O	108332765	573761321	/nfs/dbraw/zinc/76/13/21/573761321.db2.gz	ZHSYMGWFZWSKKT-YUMQZZPRSA-N	0	0	169.224	0.690	10	30		ACEERN
C[C@H](C=O)CN1C[C@@H]2C[C@@H]2C1=O	108332274	573761390	/nfs/dbraw/zinc/76/13/90/573761390.db2.gz	IQBFBSHDCDMLQP-FXQIFTODSA-N	0	0	167.208	0.300	10	30		ACEERN
C=C[C@@H]1COC(=O)[C@H]1C(C)=O	238088641	573761629	/nfs/dbraw/zinc/76/16/29/573761629.db2.gz	WZKBRWAEHMQAHS-RQJHMYQMSA-N	0	0	154.165	0.551	10	30		ACEERN
C#CCN(CCC)c1cnc(N)cn1	131016213	573761634	/nfs/dbraw/zinc/76/16/34/573761634.db2.gz	QANVKZDCHUDSFO-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
CCc1cc([C@@H](C#N)CO)nc(C)n1	84082392	573761642	/nfs/dbraw/zinc/76/16/42/573761642.db2.gz	JZHIHTSAHUIEFJ-QMMMGPOBSA-N	0	0	191.234	0.947	10	30		ACEERN
C[C@@H]1C=C[C@@H](C=O)O1	238506766	573761670	/nfs/dbraw/zinc/76/16/70/573761670.db2.gz	UENNCTCIQRHCLB-RITPCOANSA-N	0	0	112.128	0.529	10	30		ACEERN
CC(=O)NCCC[C@@H]1CO1	238087579	573761698	/nfs/dbraw/zinc/76/16/98/573761698.db2.gz	RRVAUWRYWUISCE-SSDOTTSWSA-N	0	0	143.186	0.302	10	30		ACEERN
C=C(C)CNc1nc(O)cs1	238089092	573761799	/nfs/dbraw/zinc/76/17/99/573761799.db2.gz	VYLXAIBDLDCMJZ-UHFFFAOYSA-N	0	0	170.237	0.782	10	30		ACEERN
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C[C@@](O)(C=O)c1ccc(O)cc1	258423850	573762060	/nfs/dbraw/zinc/76/20/60/573762060.db2.gz	CDHLBOUIKQPAGY-SECBINFHSA-N	0	0	166.176	0.799	10	30		ACEERN
CC(=O)CCC#CCCO	238090712	573762171	/nfs/dbraw/zinc/76/21/71/573762171.db2.gz	GGZFEYZUNAIBNL-UHFFFAOYSA-N	0	0	140.182	0.741	10	30		ACEERN
CCc1cc([C@H](C#N)CO)nc(C)n1	84082391	573762175	/nfs/dbraw/zinc/76/21/75/573762175.db2.gz	JZHIHTSAHUIEFJ-MRVPVSSYSA-N	0	0	191.234	0.947	10	30		ACEERN
CC(C)(C#N)c1c[nH]c(CO)n1	238093446	573766768	/nfs/dbraw/zinc/76/67/68/573766768.db2.gz	LLAOMDKLPSVPPW-UHFFFAOYSA-N	0	0	165.196	0.703	10	30		ACEERN
C[C@H](C=O)Cn1ccn(C)c1=O	108332378	573762274	/nfs/dbraw/zinc/76/22/74/573762274.db2.gz	GPBXFHJFDXMTML-ZETCQYMHSA-N	0	0	168.196	0.022	10	30		ACEERN
CC(=O)O[C@@H]1C[C@@H](C=O)O[C@@H]1C	238506797	573763588	/nfs/dbraw/zinc/76/35/88/573763588.db2.gz	HKIBCIZQUJOKKL-MHSYXAOVSA-N	0	0	172.180	0.294	10	30		ACEERN
N#C[C@H]1CN(CCS)CCO1	87077247	573763591	/nfs/dbraw/zinc/76/35/91/573763591.db2.gz	NBSOIKOZZZQQRA-ZETCQYMHSA-N	0	0	172.253	0.141	10	30		ACEERN
CC(C)C[C@@H](O)[C@H](N)C#N	259620295	573762427	/nfs/dbraw/zinc/76/24/27/573762427.db2.gz	NLIIGOCWXBFYRP-RNFRBKRXSA-N	0	0	142.202	0.244	10	30		ACEERN
C=C[C@H]1COC(=O)[C@H]1C(C)=O	238087682	573762536	/nfs/dbraw/zinc/76/25/36/573762536.db2.gz	WZKBRWAEHMQAHS-BQBZGAKWSA-N	0	0	154.165	0.551	10	30		ACEERN
C=C[C@@H]1CC(=O)[C@@H](C)O1	238506715	573762507	/nfs/dbraw/zinc/76/25/07/573762507.db2.gz	YVRJXEVGJYNOKD-PHDIDXHHSA-N	0	0	126.155	0.919	10	30		ACEERN
C[C@H]1O[C@H](CCCO)C=CC1=O	238507166	573762551	/nfs/dbraw/zinc/76/25/51/573762551.db2.gz	HYESDLMNGCUWHO-HTQZYQBOSA-N	0	0	170.208	0.672	10	30		ACEERN
C[C@@H](C=O)CN1C[C@H](C)CC1=O	108332768	573762558	/nfs/dbraw/zinc/76/25/58/573762558.db2.gz	ZCGGMFLXUKKZEE-HTQZYQBOSA-N	0	0	169.224	0.690	10	30		ACEERN
C[C@H](C=O)CN1C[C@H](C)CC1=O	108332772	573762627	/nfs/dbraw/zinc/76/26/27/573762627.db2.gz	ZCGGMFLXUKKZEE-SFYZADRCSA-N	0	0	169.224	0.690	10	30		ACEERN
N#C[C@@H]1CN(CCCS)CCO1	87077229	573762690	/nfs/dbraw/zinc/76/26/90/573762690.db2.gz	ISNMFOUGJWFNGG-MRVPVSSYSA-N	0	0	186.280	0.531	10	30		ACEERN
CN1CCCN(CCC=O)C1=O	108333084	573763597	/nfs/dbraw/zinc/76/35/97/573763597.db2.gz	DBSWEVNSTFKQED-UHFFFAOYSA-N	0	0	170.212	0.333	10	30		ACEERN
C[C@H]1CC(=O)N(C[C@@H](C)C=O)C1	108332771	573762770	/nfs/dbraw/zinc/76/27/70/573762770.db2.gz	ZCGGMFLXUKKZEE-JGVFFNPUSA-N	0	0	169.224	0.690	10	30		ACEERN
C=C(C)CN1C(=O)NC(C)(C)[C@H]1O	238088253	573762811	/nfs/dbraw/zinc/76/28/11/573762811.db2.gz	KSFSTYOMHQSJDM-SSDOTTSWSA-N	0	0	184.239	0.685	10	30		ACEERN
N#C[C@H]1CN(CCCS)CCO1	87077230	573762827	/nfs/dbraw/zinc/76/28/27/573762827.db2.gz	ISNMFOUGJWFNGG-QMMMGPOBSA-N	0	0	186.280	0.531	10	30		ACEERN
Cc1c(C[C@H](N)C#N)nc2n1CCC2	259620335	573762879	/nfs/dbraw/zinc/76/28/79/573762879.db2.gz	HFMCOOSTMOBFDD-QMMMGPOBSA-N	0	0	190.250	0.531	10	30		ACEERN
C[C@@H](C=O)Cn1ccn(C)c1=O	108332381	573763055	/nfs/dbraw/zinc/76/30/55/573763055.db2.gz	GPBXFHJFDXMTML-SSDOTTSWSA-N	0	0	168.196	0.022	10	30		ACEERN
C#CC(C)(C)[C@@H]1OC(=O)O[C@H]1CCO	238089813	573763188	/nfs/dbraw/zinc/76/31/88/573763188.db2.gz	DHJUKLNLPCDIBP-JGVFFNPUSA-N	0	0	198.218	0.932	10	30		ACEERN
CN(CC=O)c1ccc[nH]1	258930779	573763259	/nfs/dbraw/zinc/76/32/59/573763259.db2.gz	RSISNIWUEVIDKQ-UHFFFAOYSA-N	0	0	138.170	0.650	10	30		ACEERN
O=CCc1cnc([C@@H]2CCOC2)o1	258122568	573763292	/nfs/dbraw/zinc/76/32/92/573763292.db2.gz	OQXWCDNDQBFBPH-SSDOTTSWSA-N	0	0	181.191	0.920	10	30		ACEERN
CC(=O)CCC(=O)CC#N	238091208	573763504	/nfs/dbraw/zinc/76/35/04/573763504.db2.gz	MGETZRDUWLCJRP-UHFFFAOYSA-N	0	0	139.154	0.838	10	30		ACEERN
C=CC[C@@H]1CCC[C@@]12NC(=O)NC2=O	238087403	573764436	/nfs/dbraw/zinc/76/44/36/573764436.db2.gz	BNIYIHMJCKJSCD-GMSGAONNSA-N	0	0	194.234	0.941	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@@H]2C[C@H]12	238088787	573764441	/nfs/dbraw/zinc/76/44/41/573764441.db2.gz	JELUTQODZJMIEV-XVMARJQXSA-N	0	0	137.182	0.697	10	30		ACEERN
C=C(C)COCC#CCO	238090052	573764475	/nfs/dbraw/zinc/76/44/75/573764475.db2.gz	ZIGQVZXNVUEDRJ-UHFFFAOYSA-N	0	0	140.182	0.575	10	30		ACEERN
CC(C)(C#CCO)C1OCCO1	238090420	573764557	/nfs/dbraw/zinc/76/45/57/573764557.db2.gz	BJBBONCEORJFGB-UHFFFAOYSA-N	0	0	170.208	0.381	10	30		ACEERN
Cc1c(C[C@@H](N)C#N)nc2n1CCC2	259620332	573764568	/nfs/dbraw/zinc/76/45/68/573764568.db2.gz	HFMCOOSTMOBFDD-MRVPVSSYSA-N	0	0	190.250	0.531	10	30		ACEERN
O=CCN1CCN(C2CC2)C1=O	108332375	573764612	/nfs/dbraw/zinc/76/46/12/573764612.db2.gz	FDSDGMYAURVFSH-UHFFFAOYSA-N	0	0	168.196	0.085	10	30		ACEERN
N#C[C@@H]1CN(C/C=C/CS)CCO1	87077280	573764620	/nfs/dbraw/zinc/76/46/20/573764620.db2.gz	NUFYNCVBQOYBDE-GPYPMJJRSA-N	0	0	198.291	0.697	10	30		ACEERN
C=CC[C@@H]1NC(=O)O[C@@H]1C=O	238088573	573764843	/nfs/dbraw/zinc/76/48/43/573764843.db2.gz	CVWXVTVWPLDKSE-NTSWFWBYSA-N	0	0	155.153	0.238	10	30		ACEERN
C=CC[C@@H]1NC(=O)O[C@H]1C=O	238088692	573764907	/nfs/dbraw/zinc/76/49/07/573764907.db2.gz	CVWXVTVWPLDKSE-WDSKDSINSA-N	0	0	155.153	0.238	10	30		ACEERN
N#CCCc1nnc2n1CCSC2	259620467	573766770	/nfs/dbraw/zinc/76/67/70/573766770.db2.gz	HGPPCKNCMWHJOJ-UHFFFAOYSA-N	0	0	194.263	0.981	10	30		ACEERN
O=S1CCN(CCCS)CC1	87072789	573764940	/nfs/dbraw/zinc/76/49/40/573764940.db2.gz	UZOFXNYNKUZEMP-UHFFFAOYSA-N	0	0	193.337	0.371	10	30		ACEERN
CC(C)(C)NC=C1C(=O)C=CNC1=O	238089326	573764954	/nfs/dbraw/zinc/76/49/54/573764954.db2.gz	FMEYSNKMPSNZKI-VOTSOKGWSA-N	0	0	194.234	0.471	10	30		ACEERN
C=C(C)CN1C(=O)NC(C)(C)[C@@H]1O	238088054	573764982	/nfs/dbraw/zinc/76/49/82/573764982.db2.gz	KSFSTYOMHQSJDM-ZETCQYMHSA-N	0	0	184.239	0.685	10	30		ACEERN
C#CC(C)(C)[C@@H]1OC(=O)O[C@@H]1CCO	238089782	573765041	/nfs/dbraw/zinc/76/50/41/573765041.db2.gz	DHJUKLNLPCDIBP-HTQZYQBOSA-N	0	0	198.218	0.932	10	30		ACEERN
Cn1ncc(N)c1CS	257869768	573765083	/nfs/dbraw/zinc/76/50/83/573765083.db2.gz	FBZIHYXIYFDOHQ-UHFFFAOYSA-N	0	0	143.215	0.432	10	30		ACEERN
C#CCN(CCC)c1cncc(N)n1	131016412	573765149	/nfs/dbraw/zinc/76/51/49/573765149.db2.gz	ZBEPJIFRBFLUJW-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
C#CC(C)(C)[C@H]1OC(=O)O[C@H]1CCO	238090151	573765287	/nfs/dbraw/zinc/76/52/87/573765287.db2.gz	DHJUKLNLPCDIBP-YUMQZZPRSA-N	0	0	198.218	0.932	10	30		ACEERN
Nc1cnc(CS)o1	257868292	573765293	/nfs/dbraw/zinc/76/52/93/573765293.db2.gz	HKIJSJKNGKXCGU-UHFFFAOYSA-N	0	0	130.172	0.687	10	30		ACEERN
CC(=O)NCCC[C@H]1CO1	238087891	573765306	/nfs/dbraw/zinc/76/53/06/573765306.db2.gz	RRVAUWRYWUISCE-ZETCQYMHSA-N	0	0	143.186	0.302	10	30		ACEERN
O=CCc1noc([C@H]2CCOC2)n1	258122274	573765503	/nfs/dbraw/zinc/76/55/03/573765503.db2.gz	UAUBIMNSXWYATD-LURJTMIESA-N	0	0	182.179	0.315	10	30		ACEERN
CN1CCN(C2(C=O)CCC2)CC1	259620296	573765577	/nfs/dbraw/zinc/76/55/77/573765577.db2.gz	FEYCOGRKZOSKSG-UHFFFAOYSA-N	0	0	182.267	0.355	10	30		ACEERN
N#C[C@@H]1CN(CCS)CCO1	87077246	573765636	/nfs/dbraw/zinc/76/56/36/573765636.db2.gz	NBSOIKOZZZQQRA-SSDOTTSWSA-N	0	0	172.253	0.141	10	30		ACEERN
O=C1C=C(Cl)C(=O)C1	238508101	573765840	/nfs/dbraw/zinc/76/58/40/573765840.db2.gz	UEKKKIGHYRDODI-UHFFFAOYSA-N	0	0	130.530	0.651	10	30		ACEERN
C#CCN(CC=C)c1nc(CO)co1	308709196	573765872	/nfs/dbraw/zinc/76/58/72/573765872.db2.gz	XSTHEMGVLWRVEN-UHFFFAOYSA-N	0	0	192.218	0.793	10	30		ACEERN
CN(CC=O)CCc1cc[nH]c1	258926444	573765933	/nfs/dbraw/zinc/76/59/33/573765933.db2.gz	RECIIESKXKWJFW-UHFFFAOYSA-N	0	0	166.224	0.688	10	30		ACEERN
COCCCOCCS	87077735	573765940	/nfs/dbraw/zinc/76/59/40/573765940.db2.gz	QSTIUIKWYUTQLA-UHFFFAOYSA-N	0	0	150.243	0.969	10	30		ACEERN
C=CCN(C)C(=O)c1nn(C)cc1N	131017790	573765946	/nfs/dbraw/zinc/76/59/46/573765946.db2.gz	JHPCGKBBHHYIDU-UHFFFAOYSA-N	0	0	194.238	0.260	10	30		ACEERN
C#CC[C@@H]1O[C@@H](C)O[C@@H]1CO	238507817	573766051	/nfs/dbraw/zinc/76/60/51/573766051.db2.gz	DNXDWOSLPZXQOI-GJMOJQLCSA-N	0	0	156.181	0.132	10	30		ACEERN
C=CC[C@H]1CC(=O)CC(=O)O1	238093941	573766067	/nfs/dbraw/zinc/76/60/67/573766067.db2.gz	WTMSWLVZEMQFPG-ZETCQYMHSA-N	0	0	154.165	0.837	10	30		ACEERN
CN1CCCC(N)=C(C#N)C1	100054403	573766068	/nfs/dbraw/zinc/76/60/68/573766068.db2.gz	OMVNSUCKXQZLEZ-SSDOTTSWSA-N	0	0	151.213	0.872	10	30		ACEERN
C#CCO[C@H](C=O)CC=C	238093630	573766274	/nfs/dbraw/zinc/76/62/74/573766274.db2.gz	NBUCXTLJCWGFKX-QMMMGPOBSA-N	0	0	138.166	0.780	10	30		ACEERN
C=CCN(C)C(=O)c1cc(N)c[nH]1	131019534	573766288	/nfs/dbraw/zinc/76/62/88/573766288.db2.gz	TWZCQZDCKZCZBN-UHFFFAOYSA-N	0	0	179.223	0.855	10	30		ACEERN
C[C@@H]1[C@H](O)[C@H]1C#N	259566418	573766397	/nfs/dbraw/zinc/76/63/97/573766397.db2.gz	IVUQXZAYPZDITO-YUPRTTJUSA-N	0	0	97.117	0.137	10	30		ACEERN
CC(=O)O[C@H]1CCCCO[C@H]1C=O	238093085	573767033	/nfs/dbraw/zinc/76/70/33/573767033.db2.gz	JXQBCYGHAMDZHI-IUCAKERBSA-N	0	0	186.207	0.686	10	30		ACEERN
Cc1ncc(C(=O)NCCC#N)o1	259620564	573766666	/nfs/dbraw/zinc/76/66/66/573766666.db2.gz	JOOJNBCWCFEXTQ-UHFFFAOYSA-N	0	0	179.179	0.627	10	30		ACEERN
C=CCN[C@H](CC(=O)OCC)C(C)=O	71725648	573767043	/nfs/dbraw/zinc/76/70/43/573767043.db2.gz	DTCQJBOXPLIVIE-SECBINFHSA-N	0	0	199.250	0.673	10	30		ACEERN
C=C[C@H](O)C#CC#CC[C@@H]1O[C@@H]1C	238509828	573767047	/nfs/dbraw/zinc/76/70/47/573767047.db2.gz	KXWPDQHEEOPYKQ-VWYCJHECSA-N	0	0	176.215	0.718	10	30		ACEERN
CC(=O)C=CN	100051407	573766743	/nfs/dbraw/zinc/76/67/43/573766743.db2.gz	NGUGWHFIVAQVMN-NSCUHMNNSA-N	0	0	85.106	0.048	10	30		ACEERN
CC(=O)O[C@H]1CCCCO[C@@H]1C=O	238093058	573766820	/nfs/dbraw/zinc/76/68/20/573766820.db2.gz	JXQBCYGHAMDZHI-DTWKUNHWSA-N	0	0	186.207	0.686	10	30		ACEERN
CN1Cc2nn(C)c(C#N)c2C1	258424040	573768790	/nfs/dbraw/zinc/76/87/90/573768790.db2.gz	CGEPKYUZJYBJDI-UHFFFAOYSA-N	0	0	162.196	0.237	10	30		ACEERN
CSCCC(=O)NCC=O	258125375	573768824	/nfs/dbraw/zinc/76/88/24/573768824.db2.gz	ZTYXXFSOEPDDIM-UHFFFAOYSA-N	0	0	161.226	0.055	10	30		ACEERN
O=c1ccccn1CCS	87083374	573768831	/nfs/dbraw/zinc/76/88/31/573768831.db2.gz	MBKVSJYIXBPHBC-UHFFFAOYSA-N	0	0	155.222	0.778	10	30		ACEERN
CC(=O)C1C(=O)C=C(C)C1=O	100096691	573768857	/nfs/dbraw/zinc/76/88/57/573768857.db2.gz	YYCKDDLPGMITCW-FNORWQNLSA-N	0	0	152.149	0.917	10	30		ACEERN
CC[C@@H](C#N)NCc1cncn1C	308434750	573768881	/nfs/dbraw/zinc/76/88/81/573768881.db2.gz	VMPNJZJVHQRAJS-QMMMGPOBSA-N	0	0	178.239	0.812	10	30		ACEERN
Cc1nc(C)n(CCS)n1	87093984	573776145	/nfs/dbraw/zinc/77/61/45/573776145.db2.gz	MTADWFOSODPELX-UHFFFAOYSA-N	0	0	157.242	0.825	10	30		ACEERN
CC1C/C(=N\O)C(=O)/C(=N/O)C1	100075261	573768907	/nfs/dbraw/zinc/76/89/07/573768907.db2.gz	HUKXOIPGWAAUJI-XVYDYJIPSA-N	0	0	170.168	0.646	10	30		ACEERN
O=c1ncccn1CC1(CS)CC1	87091299	573768960	/nfs/dbraw/zinc/76/89/60/573768960.db2.gz	YMNOLJUXETZWMP-UHFFFAOYSA-N	0	0	196.275	0.953	10	30		ACEERN
Cc1nc2cnc(C#N)nc2o1	238508821	573769013	/nfs/dbraw/zinc/76/90/13/573769013.db2.gz	MENRODCPOYTGLO-UHFFFAOYSA-N	0	0	160.136	0.798	10	30		ACEERN
NC(=O)[C@]12CCCNC1=CC(=O)CC2	215363259	573769068	/nfs/dbraw/zinc/76/90/68/573769068.db2.gz	NJJNEWPFLPRTTN-JTQLQIEISA-N	0	0	194.234	0.088	10	30		ACEERN
CCCN1CCN(C)[C@@H](C#N)C1	306700829	573769073	/nfs/dbraw/zinc/76/90/73/573769073.db2.gz	YUAZSCCBYPILKJ-VIFPVBQESA-N	0	0	167.256	0.536	10	30		ACEERN
SCCCn1cncn1	87090974	573769128	/nfs/dbraw/zinc/76/91/28/573769128.db2.gz	ZTYQUIXZXQERFX-UHFFFAOYSA-N	0	0	143.215	0.598	10	30		ACEERN
CCCN1CCN(C)[C@H](C#N)C1	306700828	573769135	/nfs/dbraw/zinc/76/91/35/573769135.db2.gz	YUAZSCCBYPILKJ-SECBINFHSA-N	0	0	167.256	0.536	10	30		ACEERN
O=C1CCC(=O)N1CCCS	87091082	573771417	/nfs/dbraw/zinc/77/14/17/573771417.db2.gz	QAVRCUFWMRVVMX-UHFFFAOYSA-N	0	0	173.237	0.455	10	30		ACEERN
C[C@@H](CO)NC(=O)CCCS	393650860	573771425	/nfs/dbraw/zinc/77/14/25/573771425.db2.gz	BRMTYRYRRIJMQV-LURJTMIESA-N	0	0	177.269	0.193	10	30		ACEERN
O=C1OCCN1CCCS	87092088	573770051	/nfs/dbraw/zinc/77/00/51/573770051.db2.gz	KFSKCGLQRRXIQC-UHFFFAOYSA-N	0	0	161.226	0.759	10	30		ACEERN
CC(=O)[C@](C)(Br)C=O	238096441	573770079	/nfs/dbraw/zinc/77/00/79/573770079.db2.gz	KXXHRMOAECWWIN-RXMQYKEDSA-N	0	0	179.013	0.928	10	30		ACEERN
O=C1OCCN1C/C=C/CS	87092085	573770105	/nfs/dbraw/zinc/77/01/05/573770105.db2.gz	NVKXWVZKSOLFAO-OWOJBTEDSA-N	0	0	173.237	0.925	10	30		ACEERN
O=c1ncccn1CCCS	87091294	573771434	/nfs/dbraw/zinc/77/14/34/573771434.db2.gz	KVDHAUWMCUOHMW-UHFFFAOYSA-N	0	0	170.237	0.563	10	30		ACEERN
O=C1CSC(=O)N1CCS	87091326	573771156	/nfs/dbraw/zinc/77/11/56/573771156.db2.gz	OUDGQTSOPMRRQR-UHFFFAOYSA-N	0	0	177.250	0.612	10	30		ACEERN
O=c1ncccn1CCS	87091271	573771267	/nfs/dbraw/zinc/77/12/67/573771267.db2.gz	OWIUSKZRPBESSK-UHFFFAOYSA-N	0	0	156.210	0.173	10	30		ACEERN
O=C1CCC(=O)N1CC1(CS)CC1	87091088	573771282	/nfs/dbraw/zinc/77/12/82/573771282.db2.gz	GAAUJRKECRBOKV-UHFFFAOYSA-N	0	0	199.275	0.845	10	30		ACEERN
SCCO[C@@H]1CCOC1	87081563	573771313	/nfs/dbraw/zinc/77/13/13/573771313.db2.gz	JAGHGKNEVAQKHK-ZCFIWIBFSA-N	0	0	148.227	0.722	10	30		ACEERN
CN1CC(=O)N(CCCS)C1=O	87092166	573771316	/nfs/dbraw/zinc/77/13/16/573771316.db2.gz	LAOLFJZUHMTWNY-UHFFFAOYSA-N	0	0	188.252	0.200	10	30		ACEERN
SCCOCCn1cncn1	87090996	573771321	/nfs/dbraw/zinc/77/13/21/573771321.db2.gz	XYOPDAMFFNWHMV-UHFFFAOYSA-N	0	0	173.241	0.225	10	30		ACEERN
C[C@H](CS)CN1C(=O)CCC1=O	87091102	573771813	/nfs/dbraw/zinc/77/18/13/573771813.db2.gz	OQCAJVDYKLZBDE-LURJTMIESA-N	0	0	187.264	0.701	10	30		ACEERN
C=CCN(CCO)C(=O)C1CC1	127085951	573771380	/nfs/dbraw/zinc/77/13/80/573771380.db2.gz	TVCANFNQGUYAPM-UHFFFAOYSA-N	0	0	169.224	0.403	10	30		ACEERN
Cc1nc(C)c(CO)c(/C=N/O)c1O	238511667	573772352	/nfs/dbraw/zinc/77/23/52/573772352.db2.gz	FMPWTAZXQPKKPF-XCVCLJGOSA-N	0	0	196.206	0.704	10	30		ACEERN
C=CCN(CCO)C(=O)[C@@H](C)OC	127084656	573771510	/nfs/dbraw/zinc/77/15/10/573771510.db2.gz	NGNQJVXORXNBIG-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
CC(=O)O[C@H]1C[C@H]2C=C[C@@H]1[C@@H]2C=O	238101718	573771519	/nfs/dbraw/zinc/77/15/19/573771519.db2.gz	VMRLPUKHTBAFLF-KYXWUPHJSA-N	0	0	180.203	0.939	10	30		ACEERN
C[C@H](CS)Cn1cncn1	87090993	573771614	/nfs/dbraw/zinc/77/16/14/573771614.db2.gz	PAYFFEOPABZJCK-LURJTMIESA-N	0	0	157.242	0.844	10	30		ACEERN
Cc1nc(C)c(CCC#N)c(=O)[nH]1	238511164	573771655	/nfs/dbraw/zinc/77/16/55/573771655.db2.gz	NVIAGLXADPUVLM-UHFFFAOYSA-N	0	0	177.207	0.843	10	30		ACEERN
O=C1OCCN1CCS	87092057	573771664	/nfs/dbraw/zinc/77/16/64/573771664.db2.gz	DLTQGXRHMNJUAL-UHFFFAOYSA-N	0	0	147.199	0.368	10	30		ACEERN
C[C@@H](CS)Cn1cncn1	87090994	573771716	/nfs/dbraw/zinc/77/17/16/573771716.db2.gz	PAYFFEOPABZJCK-ZCFIWIBFSA-N	0	0	157.242	0.844	10	30		ACEERN
Cc1nccc([C@H](O)[C@@H](C)C#N)n1	125071810	573771830	/nfs/dbraw/zinc/77/18/30/573771830.db2.gz	HQZZFKIPZFMWAD-IMTBSYHQSA-N	0	0	177.207	0.978	10	30		ACEERN
SCCOC[C@H]1CCOC1	87082064	573771834	/nfs/dbraw/zinc/77/18/34/573771834.db2.gz	CPICYVGBGYYIQH-ZETCQYMHSA-N	0	0	162.254	0.969	10	30		ACEERN
N#Cc1cc(Nc2cnccn2)ncn1	259567514	573771859	/nfs/dbraw/zinc/77/18/59/573771859.db2.gz	ADQHZDRGHNKIEX-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
O=CCc1noc([C@@H]2CCCO2)n1	258126696	573771908	/nfs/dbraw/zinc/77/19/08/573771908.db2.gz	UJPPQFLPSVDCON-LURJTMIESA-N	0	0	182.179	0.663	10	30		ACEERN
CC[C@H](O)C(=O)NCCCCC#N	308435202	573771928	/nfs/dbraw/zinc/77/19/28/573771928.db2.gz	VZBPZZWUKMTSFX-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
O=[N+]([O-])c1cnn(CCS)c1	87083204	573771949	/nfs/dbraw/zinc/77/19/49/573771949.db2.gz	ZRXWZCMZIRKTCM-UHFFFAOYSA-N	0	0	173.197	0.721	10	30		ACEERN
C[C@@H](CS)CN1C(=O)CNC1=O	87083365	573772006	/nfs/dbraw/zinc/77/20/06/573772006.db2.gz	LUXQFJWAWSIMFC-RXMQYKEDSA-N	0	0	188.252	0.104	10	30		ACEERN
SC/C=C/Cn1cncn1	87090973	573772123	/nfs/dbraw/zinc/77/21/23/573772123.db2.gz	UQYMDXAYDCSYOB-OWOJBTEDSA-N	0	0	155.226	0.764	10	30		ACEERN
CC(=O)[C@]1(C#N)CCCC1=O	238099392	573772154	/nfs/dbraw/zinc/77/21/54/573772154.db2.gz	JKPSXCMVKGMHSY-MRVPVSSYSA-N	0	0	151.165	0.838	10	30		ACEERN
CCC[C@H](C#N)NC(=O)[C@H]1CCO1	308435871	573772191	/nfs/dbraw/zinc/77/21/91/573772191.db2.gz	WINHXPQRRZSNIZ-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
Cc1cc(C)n(CCS)c(=O)n1	87091113	573772201	/nfs/dbraw/zinc/77/22/01/573772201.db2.gz	ZDMUPMZIDZYXDH-UHFFFAOYSA-N	0	0	184.264	0.790	10	30		ACEERN
O=C1C=CN2C(=O)CC[C@H]2C1	108366476	573772214	/nfs/dbraw/zinc/77/22/14/573772214.db2.gz	OIHCEROGHPNWRO-LURJTMIESA-N	0	0	151.165	0.464	10	30		ACEERN
C[C@]([NH3+])(CO)c1ccc(N)cc1C#N	238510380	573772232	/nfs/dbraw/zinc/77/22/32/573772232.db2.gz	PIEGOKVCKVKHQG-JTQLQIEISA-N	0	0	191.234	0.307	10	30		ACEERN
C[C@H](CS)Cn1cccnc1=O	87091313	573772299	/nfs/dbraw/zinc/77/22/99/573772299.db2.gz	FXGZXESNJJPVNA-ZETCQYMHSA-N	0	0	184.264	0.809	10	30		ACEERN
Cc1nc(C)c(CC#N)c(N)n1	238511006	573772303	/nfs/dbraw/zinc/77/23/03/573772303.db2.gz	CBCXBARABHUGST-UHFFFAOYSA-N	0	0	162.196	0.742	10	30		ACEERN
C[C@@H](CS)Cn1cccnc1=O	87091315	573772315	/nfs/dbraw/zinc/77/23/15/573772315.db2.gz	FXGZXESNJJPVNA-SSDOTTSWSA-N	0	0	184.264	0.809	10	30		ACEERN
Cc1nccc([C@H](O)[C@H](C)C#N)n1	125072075	573774014	/nfs/dbraw/zinc/77/40/14/573774014.db2.gz	HQZZFKIPZFMWAD-HZGVNTEJSA-N	0	0	177.207	0.978	10	30		ACEERN
C[C@H](CS)CN1CCN(C)C1=O	87092968	573774135	/nfs/dbraw/zinc/77/41/35/573774135.db2.gz	FJTKLBNVXJJWON-ZETCQYMHSA-N	0	0	188.296	0.920	10	30		ACEERN
C[C@H](CS)CN1C(=O)[C@H]2C[C@H]2C1=O	87095249	573774085	/nfs/dbraw/zinc/77/40/85/573774085.db2.gz	ATQNCBLWZLVDQV-LYFYHCNISA-N	0	0	199.275	0.557	10	30		ACEERN
CC[C@H](C#N)Nc1ccn(CCO)n1	308717592	573774098	/nfs/dbraw/zinc/77/40/98/573774098.db2.gz	BWSMIHMWFSUGLA-MRVPVSSYSA-N	0	0	194.238	0.589	10	30		ACEERN
C=CCN(C)C(=O)[C@@](C)([NH3+])C1CC1	131169370	573774108	/nfs/dbraw/zinc/77/41/08/573774108.db2.gz	JOHFKLQNOLZPAL-JTQLQIEISA-N	0	0	182.267	0.758	10	30		ACEERN
C[C@H](CS)Cn1ncccc1=O	87093064	573774026	/nfs/dbraw/zinc/77/40/26/573774026.db2.gz	LKHXAZHVTGTKFW-ZETCQYMHSA-N	0	0	184.264	0.809	10	30		ACEERN
O=C1C=CN2C(=O)CC[C@@H]2C1	108366478	573774028	/nfs/dbraw/zinc/77/40/28/573774028.db2.gz	OIHCEROGHPNWRO-ZCFIWIBFSA-N	0	0	151.165	0.464	10	30		ACEERN
CC[C@@H](C#N)Nc1ccn(CCO)n1	308717593	573774063	/nfs/dbraw/zinc/77/40/63/573774063.db2.gz	BWSMIHMWFSUGLA-QMMMGPOBSA-N	0	0	194.238	0.589	10	30		ACEERN
CC1=CC(=O)[C@@H](C)O[C@]1(C)O	238511047	573775887	/nfs/dbraw/zinc/77/58/87/573775887.db2.gz	PBKYIKPSTAUGAC-SVRRBLITSA-N	0	0	156.181	0.629	10	30		ACEERN
O=CCc1noc([C@H]2CCCO2)n1	258126697	573775793	/nfs/dbraw/zinc/77/57/93/573775793.db2.gz	UJPPQFLPSVDCON-ZCFIWIBFSA-N	0	0	182.179	0.663	10	30		ACEERN
C#CCN(CC(N)=O)c1nccs1	393562659	573775895	/nfs/dbraw/zinc/77/58/95/573775895.db2.gz	ANKBLXIBXZUYCU-UHFFFAOYSA-N	0	0	195.247	0.068	10	30		ACEERN
Cc1nc(C)c(C[C@@H]2CO2)c(=O)[nH]1	238510461	573775819	/nfs/dbraw/zinc/77/58/19/573775819.db2.gz	LGWYIEBABZWHQI-SSDOTTSWSA-N	0	0	180.207	0.328	10	30		ACEERN
C[C@@H](CS)CN1CCOCC1=O	87095865	573775745	/nfs/dbraw/zinc/77/57/45/573775745.db2.gz	VNNXRYCSUFQARG-SSDOTTSWSA-N	0	0	189.280	0.411	10	30		ACEERN
Cc1nccc([C@@H](O)[C@H](C)C#N)n1	125072282	573775766	/nfs/dbraw/zinc/77/57/66/573775766.db2.gz	HQZZFKIPZFMWAD-MUWHJKNJSA-N	0	0	177.207	0.978	10	30		ACEERN
SCCSc1nc[nH]n1	87097317	573775767	/nfs/dbraw/zinc/77/57/67/573775767.db2.gz	GVZMVJLIPNUBEU-UHFFFAOYSA-N	0	0	161.255	0.827	10	30		ACEERN
Cc1nccc([C@@H](O)CC#N)n1	125075172	573775777	/nfs/dbraw/zinc/77/57/77/573775777.db2.gz	SHOJWXUZQZSOAU-QMMMGPOBSA-N	0	0	163.180	0.732	10	30		ACEERN
CC(C)CCN1CC[C@@](N)(C#N)C1	259567163	573775923	/nfs/dbraw/zinc/77/59/23/573775923.db2.gz	YHDNLANFIHJCCI-SNVBAGLBSA-N	0	0	181.283	0.959	10	30		ACEERN
O=[N+]([O-])c1ncn(CCS)n1	87092570	573775944	/nfs/dbraw/zinc/77/59/44/573775944.db2.gz	AMHLJIULFYIDDF-UHFFFAOYSA-N	0	0	174.185	0.116	10	30		ACEERN
Cn1nnnc1SCCS	87097270	573775959	/nfs/dbraw/zinc/77/59/59/573775959.db2.gz	ZUZXMWPDFHBSFU-UHFFFAOYSA-N	0	0	176.270	0.232	10	30		ACEERN
C[C@H](CO)Nc1ccc(C#N)c(N)c1	87099504	573775965	/nfs/dbraw/zinc/77/59/65/573775965.db2.gz	HRMXCVWAMQQWOS-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
C=C[C@@H](CO)Nc1nccc(OC)n1	308718081	573775969	/nfs/dbraw/zinc/77/59/69/573775969.db2.gz	CBBMBIVRRXFVSW-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
C[C@H]1CC(=O)N(CCS)C1	87094307	573775993	/nfs/dbraw/zinc/77/59/93/573775993.db2.gz	BAWBZJZCRBXLOK-LURJTMIESA-N	0	0	159.254	0.785	10	30		ACEERN
CC(=O)Nc1nc(CCC#N)c[nH]1	238102155	573776001	/nfs/dbraw/zinc/77/60/01/573776001.db2.gz	GDABRSKHHSVIHB-UHFFFAOYSA-N	0	0	178.195	0.824	10	30		ACEERN
N#Cc1ncn(C/C=C/CS)n1	87094272	573776020	/nfs/dbraw/zinc/77/60/20/573776020.db2.gz	NWJFQYUNOOVNAA-OWOJBTEDSA-N	0	0	180.236	0.636	10	30		ACEERN
N#CC[C@@H]1CO[C@H](CCO)O1	258940711	573776027	/nfs/dbraw/zinc/77/60/27/573776027.db2.gz	WYRKXEORDNHKPO-RQJHMYQMSA-N	0	0	157.169	0.024	10	30		ACEERN
O[C@H](CS)CCC[C@H](O)CS	238711895	573776048	/nfs/dbraw/zinc/77/60/48/573776048.db2.gz	ZQCXWEXGVSFSNI-BQBZGAKWSA-N	0	0	196.337	0.738	10	30		ACEERN
Cc1noc(C)c1/C=N/NC(N)=S	84146939	573776109	/nfs/dbraw/zinc/77/61/09/573776109.db2.gz	XUNYPPNPPASGOU-YCRREMRBSA-N	0	0	198.251	0.459	10	30		ACEERN
CC(=O)[C@]1(C)O[C@@]12C=CC=CC2=O	238101750	573776152	/nfs/dbraw/zinc/77/61/52/573776152.db2.gz	ADEKDWKGMMVLFC-VHSXEESVSA-N	0	0	178.187	0.798	10	30		ACEERN
CC=C1CCC(C=O)=C1O	238108458	573777200	/nfs/dbraw/zinc/77/72/00/573777200.db2.gz	GIHTZXNGTASTHK-RNFRBKRXSA-N	0	0	138.166	0.967	10	30		ACEERN
C=CCNC1=CC(=O)C=CC1=O	100208484	573777201	/nfs/dbraw/zinc/77/72/01/573777201.db2.gz	SHDAYHSVCSIFJW-UHFFFAOYSA-N	0	0	163.176	0.354	10	30		ACEERN
N#CC[C@@H]1CO[C@@H](CCO)O1	258940710	573777081	/nfs/dbraw/zinc/77/70/81/573777081.db2.gz	WYRKXEORDNHKPO-RNFRBKRXSA-N	0	0	157.169	0.024	10	30		ACEERN
C[NH+](C)[C@H]1CCC(=O)C=C1[O-]	100207008	573777122	/nfs/dbraw/zinc/77/71/22/573777122.db2.gz	NZFZOGIXNCDVJM-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
Cc1cc(/C=N\O)ncn1	100192777	573777331	/nfs/dbraw/zinc/77/73/31/573777331.db2.gz	KZXCEYLTDGSIMU-OQFOIZHKSA-N	0	0	137.142	0.593	10	30		ACEERN
CC(=O)O[C@]12C=C[C@@H]1C=CC2=O	238109043	573777464	/nfs/dbraw/zinc/77/74/64/573777464.db2.gz	CAWYLDHPOXWPEU-IONNQARKSA-N	0	0	164.160	0.613	10	30		ACEERN
O=C1C=CN2C(=O)CCC[C@@H]2C1	108367451	573777489	/nfs/dbraw/zinc/77/74/89/573777489.db2.gz	SXCNCTYGBKCYEW-SSDOTTSWSA-N	0	0	165.192	0.854	10	30		ACEERN
CC=C1CCC(C=O)=C1O	238108274	573778129	/nfs/dbraw/zinc/77/81/29/573778129.db2.gz	GIHTZXNGTASTHK-RQJHMYQMSA-N	0	0	138.166	0.967	10	30		ACEERN
N#CC[C@H]1CO[C@@H](CCO)O1	258940708	573778241	/nfs/dbraw/zinc/77/82/41/573778241.db2.gz	WYRKXEORDNHKPO-NKWVEPMBSA-N	0	0	157.169	0.024	10	30		ACEERN
CC(C)(C)[C@](C)(O)C#CCO	238105862	573777605	/nfs/dbraw/zinc/77/76/05/573777605.db2.gz	JSIKETLKNPCWKU-SECBINFHSA-N	0	0	156.225	0.779	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@@H]1C=O	238106657	573777677	/nfs/dbraw/zinc/77/76/77/573777677.db2.gz	QZOPOHZMXANTOZ-PHDIDXHHSA-N	0	0	140.138	0.303	10	30		ACEERN
C=C(C)NC(=O)OC[C@H]1CO1	238108753	573777701	/nfs/dbraw/zinc/77/77/01/573777701.db2.gz	MUWXSWUKSFOATM-ZCFIWIBFSA-N	0	0	157.169	0.645	10	30		ACEERN
C#CCNC(=O)CCc1ccoc1	393562688	573777726	/nfs/dbraw/zinc/77/77/26/573777726.db2.gz	AYWIJUQALXUEIT-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
C=C[C@@H]1CCOCC1=O	238108059	573777728	/nfs/dbraw/zinc/77/77/28/573777728.db2.gz	KWWNTAWZZPDZLI-ZCFIWIBFSA-N	0	0	126.155	0.778	10	30		ACEERN
C=C[C@@H]1CCO[C@@H]1C=O	238108103	573777759	/nfs/dbraw/zinc/77/77/59/573777759.db2.gz	GPKRHHGNUGLVEA-RNFRBKRXSA-N	0	0	126.155	0.776	10	30		ACEERN
N#CCCN(N)C1CC1	87100795	573777783	/nfs/dbraw/zinc/77/77/83/573777783.db2.gz	IDKJQPHISRWEGE-UHFFFAOYSA-N	0	0	125.175	0.238	10	30		ACEERN
C[Si](C)(C)C#CC=C=C(CO)CO	238513482	573778132	/nfs/dbraw/zinc/77/81/32/573778132.db2.gz	UXFBESOSNYYFEP-UHFFFAOYSA-N	0	0	196.322	0.933	10	30		ACEERN
C[C@]12CCCN1C(N)=CC2=O	238512894	573777901	/nfs/dbraw/zinc/77/79/01/573777901.db2.gz	PERNUQAKGGTMQC-MRVPVSSYSA-N	0	0	152.197	0.224	10	30		ACEERN
C=C(C)Cc1oc(CO)cc(=O)c1O	238107894	573777915	/nfs/dbraw/zinc/77/79/15/573777915.db2.gz	XJJSVQMDZCCUAV-UHFFFAOYSA-N	0	0	196.202	0.956	10	30		ACEERN
C=C(C)NC(=O)OC[C@@H]1CO1	238108723	573777935	/nfs/dbraw/zinc/77/79/35/573777935.db2.gz	MUWXSWUKSFOATM-LURJTMIESA-N	0	0	157.169	0.645	10	30		ACEERN
COC(=O)C#CC[C@@H]1CCCOC1	258118418	573778020	/nfs/dbraw/zinc/77/80/20/573778020.db2.gz	IFCMGVDVXXTCAV-SECBINFHSA-N	0	0	182.219	0.980	10	30		ACEERN
O=C1C=CN2C(=O)CCC[C@H]2C1	108367453	573778057	/nfs/dbraw/zinc/77/80/57/573778057.db2.gz	SXCNCTYGBKCYEW-ZETCQYMHSA-N	0	0	165.192	0.854	10	30		ACEERN
CC(C)(/C=N/O)[C@@H]1COCO1	238107092	573778085	/nfs/dbraw/zinc/77/80/85/573778085.db2.gz	UIBQPGXDNSBYDV-VWOAIRDFSA-N	0	0	159.185	0.846	10	30		ACEERN
CC(=O)O[C@]12C=C[C@H]1C=CC2=O	238109070	573778156	/nfs/dbraw/zinc/77/81/56/573778156.db2.gz	CAWYLDHPOXWPEU-VXNVDRBHSA-N	0	0	164.160	0.613	10	30		ACEERN
C=C(C)Cn1ncc(=O)[nH]c1=S	238108436	573778164	/nfs/dbraw/zinc/77/81/64/573778164.db2.gz	HBQXCJOTYKSJSI-UHFFFAOYSA-N	0	0	183.236	0.877	10	30		ACEERN
CC(C)[C@@H]1CCCN1/C(N)=[NH+]/O	84128281	573778172	/nfs/dbraw/zinc/77/81/72/573778172.db2.gz	FMKWBTIVZSYUTA-ZETCQYMHSA-N	0	0	171.244	0.811	10	30		ACEERN
C#C[C@@H](C=C)O[C@H]1CC(=O)N1	238106165	573779130	/nfs/dbraw/zinc/77/91/30/573779130.db2.gz	DKEFWOQYVFDJLT-XPUUQOCRSA-N	0	0	151.165	0.037	10	30		ACEERN
C[C@H]1SCC(=O)[C@H]1C#N	238512928	573779201	/nfs/dbraw/zinc/77/92/01/573779201.db2.gz	VVNZQYJMBYJPFJ-UHNVWZDZSA-N	0	0	141.195	0.831	10	30		ACEERN
CC(C)(C)[C@](O)(CC#N)C(N)=O	238106978	573779279	/nfs/dbraw/zinc/77/92/79/573779279.db2.gz	IZOQRJPQQWHFNS-QMMMGPOBSA-N	0	0	170.212	0.163	10	30		ACEERN
C#C[C@@H](C=C)O[C@@H]1CC(=O)N1	238106138	573779324	/nfs/dbraw/zinc/77/93/24/573779324.db2.gz	DKEFWOQYVFDJLT-POYBYMJQSA-N	0	0	151.165	0.037	10	30		ACEERN
CCN(N)C[C@H](C)C#N	87100848	573779442	/nfs/dbraw/zinc/77/94/42/573779442.db2.gz	SSJVKAIVWNWGNA-ZCFIWIBFSA-N	0	0	127.191	0.342	10	30		ACEERN
C#C[C@@](C)(O)CCC(C)=O	238106150	573779522	/nfs/dbraw/zinc/77/95/22/573779522.db2.gz	YPXFCHRUDSZOHX-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
CC1=C(C=O)[C@H](C)N(C)N1	100228495	573779541	/nfs/dbraw/zinc/77/95/41/573779541.db2.gz	TZTLUCRWPOANKB-BQBZGAKWSA-N	0	0	140.186	0.511	10	30		ACEERN
CC(=O)C=C(C)N[C@@H](C)CO	100220077	573779558	/nfs/dbraw/zinc/77/95/58/573779558.db2.gz	HGIRQUORUZWLDJ-NGAMADIESA-N	0	0	157.213	0.450	10	30		ACEERN
CC(=O)C1C(=O)C=C(C)C1=O	100220012	573779741	/nfs/dbraw/zinc/77/97/41/573779741.db2.gz	YYCKDDLPGMITCW-ALCCZGGFSA-N	0	0	152.149	0.917	10	30		ACEERN
CC1=C(C=O)[C@@H](C)N(C)N1	100228493	573780985	/nfs/dbraw/zinc/78/09/85/573780985.db2.gz	TZTLUCRWPOANKB-RQJHMYQMSA-N	0	0	140.186	0.511	10	30		ACEERN
C[Si](C)(C)C#CC(=O)C#N	238512881	573779810	/nfs/dbraw/zinc/77/98/10/573779810.db2.gz	ORAQWKJQJUUDSQ-UHFFFAOYSA-N	0	0	151.241	0.960	10	30		ACEERN
CC(C)CN(N)CCC#N	87100753	573779831	/nfs/dbraw/zinc/77/98/31/573779831.db2.gz	QYKPMZUHVKLYGC-UHFFFAOYSA-N	0	0	141.218	0.732	10	30		ACEERN
C[C@H]1CC[C@H](OS(C)(=O)=O)CO1	401903828	573779908	/nfs/dbraw/zinc/77/99/08/573779908.db2.gz	GOWOKAAMPAXIGR-BQBZGAKWSA-N	0	0	194.252	0.530	10	30		ACEERN
Cc1nc2sc(C#N)c(N)n2n1	238513023	573780040	/nfs/dbraw/zinc/78/00/40/573780040.db2.gz	XEZIZRJEQVVXRN-UHFFFAOYSA-N	0	0	179.208	0.553	10	30		ACEERN
C[N@@H+]1CCC[C@H](CC#CC(=O)[O-])C1	258118552	573780045	/nfs/dbraw/zinc/78/00/45/573780045.db2.gz	IHGABTKKRWWABF-VIFPVBQESA-N	0	0	181.235	0.806	10	30		ACEERN
C[C@@H]1CC[C@H](OS(C)(=O)=O)CO1	401903839	573780090	/nfs/dbraw/zinc/78/00/90/573780090.db2.gz	GOWOKAAMPAXIGR-RQJHMYQMSA-N	0	0	194.252	0.530	10	30		ACEERN
C[C@@H](CC#N)N(C)N	87100702	573780158	/nfs/dbraw/zinc/78/01/58/573780158.db2.gz	FNMQVBJWDJUERD-YFKPBYRVSA-N	0	0	113.164	0.094	10	30		ACEERN
O=C1CC(=O)CC(CO)C1	100287679	573788558	/nfs/dbraw/zinc/78/85/58/573788558.db2.gz	ASGMVWAOYIUROV-RXMQYKEDSA-N	0	0	142.154	0.400	10	30		ACEERN
CN1CCC[C@H]1c1noc(CC=O)n1	257876697	573780378	/nfs/dbraw/zinc/78/03/78/573780378.db2.gz	AWHWTHOSPZRRBT-ZETCQYMHSA-N	0	0	195.222	0.578	10	30		ACEERN
COC(=O)C#CC[C@H]1CCCOC1	258118419	573780442	/nfs/dbraw/zinc/78/04/42/573780442.db2.gz	IFCMGVDVXXTCAV-VIFPVBQESA-N	0	0	182.219	0.980	10	30		ACEERN
CN(C)C=[NH+]C([O-])=CC=O	100229730	573780448	/nfs/dbraw/zinc/78/04/48/573780448.db2.gz	BTJMGYOAVZWZRD-MRWCJKGFSA-N	0	0	142.158	0.175	10	30		ACEERN
C=CCN(CC)C(=O)c1nc(N)n[nH]1	131186389	573780567	/nfs/dbraw/zinc/78/05/67/573780567.db2.gz	YREVXEQUFGLMED-UHFFFAOYSA-N	0	0	195.226	0.035	10	30		ACEERN
C=C[C@@H]1CCO[C@H]1C=O	238108163	573780620	/nfs/dbraw/zinc/78/06/20/573780620.db2.gz	GPKRHHGNUGLVEA-RQJHMYQMSA-N	0	0	126.155	0.776	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@H]1C=O	238106681	573780656	/nfs/dbraw/zinc/78/06/56/573780656.db2.gz	QZOPOHZMXANTOZ-RITPCOANSA-N	0	0	140.138	0.303	10	30		ACEERN
CNC(=O)C=C(C)O	100216714	573780747	/nfs/dbraw/zinc/78/07/47/573780747.db2.gz	NXJQDFBCBCOECR-HWKANZROSA-N	0	0	115.132	0.194	10	30		ACEERN
CC(C)C1=C(N)C(=O)[C@@](C)(C#N)C1=O	238106290	573780866	/nfs/dbraw/zinc/78/08/66/573780866.db2.gz	QFNAYXJFRCKRDL-JTQLQIEISA-N	0	0	192.218	0.537	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](CC)N(C)C	308436998	573782901	/nfs/dbraw/zinc/78/29/01/573782901.db2.gz	XDCYKRJBQWOFMY-IUCAKERBSA-N	0	0	183.251	0.892	10	30		ACEERN
C=C[C@H](N[C@H]1C[C@@H](OC)C1)C(=O)OC	308741599	573782708	/nfs/dbraw/zinc/78/27/08/573782708.db2.gz	PBTRXAXCPXEBKX-YIZRAAEISA-N	0	0	199.250	0.481	10	30		ACEERN
CC(C)(C#CCCO)CO	238109527	573782723	/nfs/dbraw/zinc/78/27/23/573782723.db2.gz	AOZZEFOGOYDVOJ-UHFFFAOYSA-N	0	0	142.198	0.391	10	30		ACEERN
C[C@H]1COc2noc(C#N)c2N1	259570208	573784575	/nfs/dbraw/zinc/78/45/75/573784575.db2.gz	DBZVQMDXQITLIT-BYPYZUCNSA-N	0	0	165.152	0.739	10	30		ACEERN
CC(C)(CO)C/C(N)=N/O	238111925	573784590	/nfs/dbraw/zinc/78/45/90/573784590.db2.gz	YBSCKCXDECISLH-UHFFFAOYSA-N	0	0	146.190	0.141	10	30		ACEERN
C[C@@H](C#N)[C@H]1NCCc2nnccc21	259620088	573784594	/nfs/dbraw/zinc/78/45/94/573784594.db2.gz	GUIPDUIISHVDCJ-OIBJUYFYSA-N	0	0	188.234	0.823	10	30		ACEERN
CC[C@]1(OC)C=CC(=O)C=C1N	100241600	573784730	/nfs/dbraw/zinc/78/47/30/573784730.db2.gz	UODAXNBYFRJTJG-VIFPVBQESA-N	0	0	167.208	0.763	10	30		ACEERN
C=C[C@H](C)NC(=O)CCC(=O)OC	308437426	573785523	/nfs/dbraw/zinc/78/55/23/573785523.db2.gz	XJCOQGKWUSOEIR-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
COCCN[C@]1(C#N)C[C@H](C)N(C)C1	127171526	573784877	/nfs/dbraw/zinc/78/48/77/573784877.db2.gz	MEYXFMZDIABUQU-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@]12CCC(=O)[C@@H]1[C@@H](O)C[C@@H]2C#N	238504002	573784954	/nfs/dbraw/zinc/78/49/54/573784954.db2.gz	RNNYFOCBXAOSLM-XCWAXFADSA-N	0	0	179.219	0.876	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](CC)N(C)C	308436999	573784959	/nfs/dbraw/zinc/78/49/59/573784959.db2.gz	XDCYKRJBQWOFMY-RKDXNWHRSA-N	0	0	183.251	0.892	10	30		ACEERN
C[C@]12CCC(=O)[C@@H]1[C@@](O)(C=O)CC2	238504021	573785527	/nfs/dbraw/zinc/78/55/27/573785527.db2.gz	MGVLCKKVZUJOGT-AEJSXWLSSA-N	0	0	182.219	0.696	10	30		ACEERN
CC(=O)O[C@@]12C=C[C@@H](C[C@@H]1C=O)O2	238109872	573784978	/nfs/dbraw/zinc/78/49/78/573784978.db2.gz	RNNATSLYZOBLIF-HRDYMLBCSA-N	0	0	182.175	0.420	10	30		ACEERN
C#CC(=O)Cc1ccc(OC)nc1	87116020	573785077	/nfs/dbraw/zinc/78/50/77/573785077.db2.gz	VKRHDBXJTGMFDG-UHFFFAOYSA-N	0	0	175.187	0.835	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](CC)N(C)C	308436997	573785190	/nfs/dbraw/zinc/78/51/90/573785190.db2.gz	XDCYKRJBQWOFMY-DTWKUNHWSA-N	0	0	183.251	0.892	10	30		ACEERN
CC[C@H](C#N)NCCNC(=O)C(C)C	308739557	573785207	/nfs/dbraw/zinc/78/52/07/573785207.db2.gz	NRORWGPNJJAAMR-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
COCCN1CC[C@@H](C#N)CC1=O	258947427	573785239	/nfs/dbraw/zinc/78/52/39/573785239.db2.gz	AFBKQVBYJIMSFN-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@H](C#N)[C@H]1NCCc2nnccc21	259620087	573785359	/nfs/dbraw/zinc/78/53/59/573785359.db2.gz	GUIPDUIISHVDCJ-GMSGAONNSA-N	0	0	188.234	0.823	10	30		ACEERN
CS(=O)(=O)[C@H]1CCC[C@@H](C=O)C1	87119544	573785613	/nfs/dbraw/zinc/78/56/13/573785613.db2.gz	LUILRGFDLDMNAI-SFYZADRCSA-N	0	0	190.264	0.789	10	30		ACEERN
COCCN[C@@]1(C#N)C[C@H](C)N(C)C1	127171988	573785666	/nfs/dbraw/zinc/78/56/66/573785666.db2.gz	MEYXFMZDIABUQU-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CC(C)(C#CCO)CO	238109579	573785691	/nfs/dbraw/zinc/78/56/91/573785691.db2.gz	JFAPACMTTWEYJS-UHFFFAOYSA-N	0	0	128.171	0.001	10	30		ACEERN
CS(=O)(=O)[C@H]1CCC[C@H](C=O)C1	87119538	573785762	/nfs/dbraw/zinc/78/57/62/573785762.db2.gz	LUILRGFDLDMNAI-YUMQZZPRSA-N	0	0	190.264	0.789	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCC[C@H](C=O)C1	87119535	573785937	/nfs/dbraw/zinc/78/59/37/573785937.db2.gz	LUILRGFDLDMNAI-JGVFFNPUSA-N	0	0	190.264	0.789	10	30		ACEERN
C=C[C@@H](CO)NCc1ncc(C)n1C	308731348	573785975	/nfs/dbraw/zinc/78/59/75/573785975.db2.gz	JRSPMZNGHLZLAD-VIFPVBQESA-N	0	0	195.266	0.365	10	30		ACEERN
CC[C@@H](C#N)NCCNC(=O)C(C)C	308739558	573785991	/nfs/dbraw/zinc/78/59/91/573785991.db2.gz	NRORWGPNJJAAMR-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
CC[C@@]1(OC)C=CC(=O)C=C1N	100241601	573786031	/nfs/dbraw/zinc/78/60/31/573786031.db2.gz	UODAXNBYFRJTJG-SECBINFHSA-N	0	0	167.208	0.763	10	30		ACEERN
C[C@H]1O[C@@H]1C(=O)C=C1NC(C)(C)CO1	238504264	573786036	/nfs/dbraw/zinc/78/60/36/573786036.db2.gz	GNYLVGOJZSRHEI-WIPMQVPNSA-N	0	0	197.234	0.583	10	30		ACEERN
CC(C)CN(CCC#N)C(N)=O	43419273	573789176	/nfs/dbraw/zinc/78/91/76/573789176.db2.gz	FQBDIRQNZWHAIQ-UHFFFAOYSA-N	0	0	169.228	0.937	10	30		ACEERN
C#CCON[C@H]1COC[C@H]1C	687972584	573789503	/nfs/dbraw/zinc/78/95/03/573789503.db2.gz	IPVYBNUBQBZFAU-SFYZADRCSA-N	0	0	155.197	0.176	10	30		ACEERN
COCCN[C@]1(C#N)C[C@@H](C)N(C)C1	127171279	573787876	/nfs/dbraw/zinc/78/78/76/573787876.db2.gz	MEYXFMZDIABUQU-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C=C(C)[C@@H](O)C(C)(C)CO	238114448	573787890	/nfs/dbraw/zinc/78/78/90/573787890.db2.gz	RCGYMBJQNKYTPS-SSDOTTSWSA-N	0	0	144.214	0.942	10	30		ACEERN
CC(C)(C)C1=CC(=O)C(=O)N1	238116446	573789572	/nfs/dbraw/zinc/78/95/72/573789572.db2.gz	OLCTZZDMCDVLNK-UHFFFAOYSA-N	0	0	153.181	0.615	10	30		ACEERN
COC(=O)C#CCF	257874185	573788145	/nfs/dbraw/zinc/78/81/45/573788145.db2.gz	YUKZQGOHIRGNJN-UHFFFAOYSA-N	0	0	116.091	0.132	10	30		ACEERN
N/C(CCOC(F)(F)F)=N/O	84178135	573788433	/nfs/dbraw/zinc/78/84/33/573788433.db2.gz	NMEHRXSQCLXMLC-UHFFFAOYSA-N	0	0	172.106	0.659	10	30		ACEERN
CCN(CC#N)C[C@@H](C)C(=O)OC	393563012	573788460	/nfs/dbraw/zinc/78/84/60/573788460.db2.gz	IWFGKGVSDXWEDU-MRVPVSSYSA-N	0	0	184.239	0.641	10	30		ACEERN
CN1CC([C@@H](F)C=O)C1	257874176	573788514	/nfs/dbraw/zinc/78/85/14/573788514.db2.gz	YUEGPMBCVFCRDS-LURJTMIESA-N	0	0	131.150	0.085	10	30		ACEERN
CC1(C)OCC(N)=CC1=O	100287090	573788575	/nfs/dbraw/zinc/78/85/75/573788575.db2.gz	NDNONHJANFHZKC-UHFFFAOYSA-N	0	0	141.170	0.207	10	30		ACEERN
COCCN[C@@]1(C#N)C[C@@H](C)N(C)C1	127171782	573788600	/nfs/dbraw/zinc/78/86/00/573788600.db2.gz	MEYXFMZDIABUQU-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CCN(CC#N)[C@H](C)[C@@H](C)O	87130892	573788616	/nfs/dbraw/zinc/78/86/16/573788616.db2.gz	FOEQQNSYBHQYHM-HTQZYQBOSA-N	0	0	156.229	0.601	10	30		ACEERN
N#C[C@H](N)c1nonc1C1CC1	259568449	573788771	/nfs/dbraw/zinc/78/87/71/573788771.db2.gz	DBHBROYIAOXBRF-YFKPBYRVSA-N	0	0	164.168	0.470	10	30		ACEERN
C[C@H]1C[C@@]2(O)CC(=O)[C@@H]1C[C@@H]2C#N	238517569	573788808	/nfs/dbraw/zinc/78/88/08/573788808.db2.gz	UDBDSJXCPTVDHA-OKJYPTKPSA-N	0	0	179.219	0.876	10	30		ACEERN
NN=Cc1cn2cccnc2n1	388446398	573788837	/nfs/dbraw/zinc/78/88/37/573788837.db2.gz	VWKUAYOAPBRTHW-UHFFFAOYSA-N	0	0	161.168	0.022	10	30		ACEERN
C[C@H]1C[C@H](C#N)C1=O	238517945	573788869	/nfs/dbraw/zinc/78/88/69/573788869.db2.gz	VVGGETXEQFARSZ-CRCLSJGQSA-N	0	0	109.128	0.735	10	30		ACEERN
CCO[C@]1(CC=O)CCOC1	258426006	573788895	/nfs/dbraw/zinc/78/88/95/573788895.db2.gz	CIVTYFFEVPHTSY-MRVPVSSYSA-N	0	0	158.197	0.771	10	30		ACEERN
N#C[C@@H](N)c1nonc1C1CC1	259568447	573788896	/nfs/dbraw/zinc/78/88/96/573788896.db2.gz	DBHBROYIAOXBRF-RXMQYKEDSA-N	0	0	164.168	0.470	10	30		ACEERN
Cc1nn(C)c(C)c1C#CCCO	37470715	573788902	/nfs/dbraw/zinc/78/89/02/573788902.db2.gz	FUWHCSUAOOMJKN-UHFFFAOYSA-N	0	0	178.235	0.771	10	30		ACEERN
CC(C)(C)N1C(=O)COC[C@H]1C#N	259187976	573788960	/nfs/dbraw/zinc/78/89/60/573788960.db2.gz	DTZHVHQIUGYMTM-SSDOTTSWSA-N	0	0	182.223	0.536	10	30		ACEERN
C=C[C@@](C)(O)C#C[C@H](O)C(=C)C	238114138	573789014	/nfs/dbraw/zinc/78/90/14/573789014.db2.gz	TVULOIZEFCQAOU-VHSXEESVSA-N	0	0	166.220	0.864	10	30		ACEERN
COC1=CC(=O)C[C@H](C)C1=O	100287707	573789059	/nfs/dbraw/zinc/78/90/59/573789059.db2.gz	XDHHJKREDREUQY-YFKPBYRVSA-N	0	0	154.165	0.695	10	30		ACEERN
C[C@H](O)[C@H](C)N1CCC[C@@H]1C#N	87130922	573789106	/nfs/dbraw/zinc/78/91/06/573789106.db2.gz	PDJTUJVMMCUTGS-XHNCKOQMSA-N	0	0	168.240	0.744	10	30		ACEERN
C[C@@H]([C@@H](C)O)N(C)CC#N	87130882	573789186	/nfs/dbraw/zinc/78/91/86/573789186.db2.gz	YJJXOOAWONHLKH-NKWVEPMBSA-N	0	0	142.202	0.211	10	30		ACEERN
CCC1=C(C)[C@@H](C=O)NC1=O	100284585	573789273	/nfs/dbraw/zinc/78/92/73/573789273.db2.gz	KRGVWZYHVMCFSF-SSDOTTSWSA-N	0	0	153.181	0.410	10	30		ACEERN
C#CCON[C@@H]1COC[C@H]1C	687972580	573789296	/nfs/dbraw/zinc/78/92/96/573789296.db2.gz	IPVYBNUBQBZFAU-HTQZYQBOSA-N	0	0	155.197	0.176	10	30		ACEERN
C[C@H](O)[C@@H](C)N(C)CC#N	87130889	573789324	/nfs/dbraw/zinc/78/93/24/573789324.db2.gz	YJJXOOAWONHLKH-RQJHMYQMSA-N	0	0	142.202	0.211	10	30		ACEERN
Cc1cnc(CNCCNCC#N)o1	308723862	573789402	/nfs/dbraw/zinc/78/94/02/573789402.db2.gz	FPXWEAPBKJVDDW-UHFFFAOYSA-N	0	0	194.238	0.186	10	30		ACEERN
C#CCCN(C)[C@H](C)C(=O)OCC	308433497	573789403	/nfs/dbraw/zinc/78/94/03/573789403.db2.gz	UYNULCYMXDXUKR-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
C[C@H](O)[C@H](C)N(C)CC#N	87130886	573789430	/nfs/dbraw/zinc/78/94/30/573789430.db2.gz	YJJXOOAWONHLKH-BQBZGAKWSA-N	0	0	142.202	0.211	10	30		ACEERN
CC(C)(C)OC(=O)N=C1NCCN1	238117065	573789649	/nfs/dbraw/zinc/78/96/49/573789649.db2.gz	RMVWLHAAAGYUMR-UHFFFAOYSA-N	0	0	185.227	0.470	10	30		ACEERN
CCN(CC#N)[C@@H](C)[C@@H](C)O	87130890	573789675	/nfs/dbraw/zinc/78/96/75/573789675.db2.gz	FOEQQNSYBHQYHM-JGVFFNPUSA-N	0	0	156.229	0.601	10	30		ACEERN
CCCN1CCNC/C1=N/O	100280757	573789699	/nfs/dbraw/zinc/78/96/99/573789699.db2.gz	WWFVHLIIQYTVOE-CLFYSBASSA-N	0	0	157.217	0.089	10	30		ACEERN
CC(C)(C)C#C[C@H](O)C#CCO	238116919	573789738	/nfs/dbraw/zinc/78/97/38/573789738.db2.gz	DGCHPSFHRCNUOT-SECBINFHSA-N	0	0	166.220	0.393	10	30		ACEERN
OCC/N=C\c1ccc2c(c1)OCO2	308440048	573789744	/nfs/dbraw/zinc/78/97/44/573789744.db2.gz	CUQMTMVUKTWXNN-WDZFZDKYSA-N	0	0	193.202	0.827	10	30		ACEERN
OCC#Cc1ccc2c(c1)CCO2	37470709	573789776	/nfs/dbraw/zinc/78/97/76/573789776.db2.gz	GJXKQTDQXYQBPO-UHFFFAOYSA-N	0	0	174.199	0.965	10	30		ACEERN
C#C[C@@H](O)CC[C@H](O)C(=C)C	238116278	573789868	/nfs/dbraw/zinc/78/98/68/573789868.db2.gz	XCMUATSFAPYLRX-BDAKNGLRSA-N	0	0	154.209	0.698	10	30		ACEERN
C#CCNC(=O)COc1ccsc1	393589925	573789931	/nfs/dbraw/zinc/78/99/31/573789931.db2.gz	LDKIGSHQLOBGAK-UHFFFAOYSA-N	0	0	195.243	0.876	10	30		ACEERN
COC1=CC(=O)C[C@@H](C)C1=O	100287706	573789984	/nfs/dbraw/zinc/78/99/84/573789984.db2.gz	XDHHJKREDREUQY-RXMQYKEDSA-N	0	0	154.165	0.695	10	30		ACEERN
C#CCON[C@H]1COC[C@@H]1C	687972585	573790003	/nfs/dbraw/zinc/79/00/03/573790003.db2.gz	IPVYBNUBQBZFAU-YUMQZZPRSA-N	0	0	155.197	0.176	10	30		ACEERN
CON=CC1=CCCOC1	393589856	573790020	/nfs/dbraw/zinc/79/00/20/573790020.db2.gz	XGRVONKLNGHCCB-UHFFFAOYSA-N	0	0	141.170	0.965	10	30		ACEERN
CC1=NOC(=O)C1=C1CCCN1	100280034	573790051	/nfs/dbraw/zinc/79/00/51/573790051.db2.gz	MBCOBPWFUCCVJO-SREVYHEPSA-N	0	0	166.180	0.557	10	30		ACEERN
C[C@H](O)[C@@H](C)N1CCC[C@@H]1C#N	87130923	573790066	/nfs/dbraw/zinc/79/00/66/573790066.db2.gz	PDJTUJVMMCUTGS-HRDYMLBCSA-N	0	0	168.240	0.744	10	30		ACEERN
C#C[C@H](O)C#C[C@@H](O)C#CC(C)(C)C	238116949	573790072	/nfs/dbraw/zinc/79/00/72/573790072.db2.gz	CJODNCDNWGNJMU-WDEREUQCSA-N	0	0	190.242	0.394	10	30		ACEERN
C#C[C@H](O)CC[C@H](O)C(=C)C	238116244	573790133	/nfs/dbraw/zinc/79/01/33/573790133.db2.gz	XCMUATSFAPYLRX-IUCAKERBSA-N	0	0	154.209	0.698	10	30		ACEERN
CCNC(=S)NN=Cc1cc[nH]n1	308434028	573790175	/nfs/dbraw/zinc/79/01/75/573790175.db2.gz	VCXWMIIDSJLPMB-UHFFFAOYSA-N	0	0	197.267	0.228	10	30		ACEERN
CC(C)(C)C(=O)C#CC=O	238120355	573790200	/nfs/dbraw/zinc/79/02/00/573790200.db2.gz	KJVCLASHAMQMMF-UHFFFAOYSA-N	0	0	138.166	0.804	10	30		ACEERN
N#C[C@@H](N)Cc1ccc2c(c1)OCO2	258943763	573790211	/nfs/dbraw/zinc/79/02/11/573790211.db2.gz	AGURGKFIUHLALK-QMMMGPOBSA-N	0	0	190.202	0.809	10	30		ACEERN
CC[C@H](C#N)Nc1cnn(CCO)c1	308722635	573790245	/nfs/dbraw/zinc/79/02/45/573790245.db2.gz	DYHDGOKRJUSXBJ-MRVPVSSYSA-N	0	0	194.238	0.589	10	30		ACEERN
C=C[C@H](O)[C@H](O)C(=C)C	238117101	573790342	/nfs/dbraw/zinc/79/03/42/573790342.db2.gz	XXJBQMRIEYKPFZ-NKWVEPMBSA-N	0	0	128.171	0.470	10	30		ACEERN
C#CCON[C@@H]1COC[C@@H]1C	687972583	573790354	/nfs/dbraw/zinc/79/03/54/573790354.db2.gz	IPVYBNUBQBZFAU-JGVFFNPUSA-N	0	0	155.197	0.176	10	30		ACEERN
CC(C)c1c(O)cc[nH]c1=O	100264884	573790379	/nfs/dbraw/zinc/79/03/79/573790379.db2.gz	RUKNOJGIOMTRMO-ZETCQYMHSA-N	0	0	153.181	0.471	10	30		ACEERN
CC(C)c1c(O)cc[nH]c1=O	100264881	573790446	/nfs/dbraw/zinc/79/04/46/573790446.db2.gz	RUKNOJGIOMTRMO-SSDOTTSWSA-N	0	0	153.181	0.471	10	30		ACEERN
C[C@@H](O)[C@@H](C)N(C)CC#N	87130884	573790478	/nfs/dbraw/zinc/79/04/78/573790478.db2.gz	YJJXOOAWONHLKH-RNFRBKRXSA-N	0	0	142.202	0.211	10	30		ACEERN
C=C(C)[C@@H](O)COC(C)=O	238116363	573790531	/nfs/dbraw/zinc/79/05/31/573790531.db2.gz	VTUWVOOXELAAOZ-ZETCQYMHSA-N	0	0	144.170	0.487	10	30		ACEERN
N#CCCS(=O)(=O)c1ccncc1	258942142	573790532	/nfs/dbraw/zinc/79/05/32/573790532.db2.gz	ACTNCSHYBZFJRB-UHFFFAOYSA-N	0	0	196.231	0.769	10	30		ACEERN
C=C[C@@H](CO)NC(=O)[C@@H](C)OCC	308433345	573790600	/nfs/dbraw/zinc/79/06/00/573790600.db2.gz	UWWHECGAZCJNEH-SFYZADRCSA-N	0	0	187.239	0.075	10	30		ACEERN
CC[C@H](C)C(=O)[C@@H](C#N)C(=O)NC	393589991	573790647	/nfs/dbraw/zinc/79/06/47/573790647.db2.gz	LOEPIGIKJCWUKF-NKWVEPMBSA-N	0	0	182.223	0.487	10	30		ACEERN
C[C@H]1C[C@H](C#N)N(C)C(=S)N1	238517990	573790854	/nfs/dbraw/zinc/79/08/54/573790854.db2.gz	WBXRHRHWHULGGQ-NTSWFWBYSA-N	0	0	169.253	0.477	10	30		ACEERN
C=C(C)C(=O)NC(C(N)=O)=C(C)C	238116295	573790924	/nfs/dbraw/zinc/79/09/24/573790924.db2.gz	DTKBCVHKIAQDRE-UHFFFAOYSA-N	0	0	182.223	0.458	10	30		ACEERN
C=C1C(=O)C(=O)C(C)C2=C1OCCN2	238517411	573790992	/nfs/dbraw/zinc/79/09/92/573790992.db2.gz	ZYVPXGQZMSRRML-UHFFFAOYSA-N	0	0	193.202	0.306	10	30		ACEERN
CCS(=O)(=O)C(C)(C)C#N	259188442	573791021	/nfs/dbraw/zinc/79/10/21/573791021.db2.gz	XUJKWUHYMUGOQZ-UHFFFAOYSA-N	0	0	161.226	0.723	10	30		ACEERN
C#C[C@@H](O)C#C[C@@H](O)C#CC(C)(C)C	238116977	573791116	/nfs/dbraw/zinc/79/11/16/573791116.db2.gz	CJODNCDNWGNJMU-GHMZBOCLSA-N	0	0	190.242	0.394	10	30		ACEERN
CC(=O)NC(C(=O)S)=C(C)C	238116611	573791221	/nfs/dbraw/zinc/79/12/21/573791221.db2.gz	OMORVDMEFQCQER-UHFFFAOYSA-N	0	0	173.237	0.873	10	30		ACEERN
CC[C@H](C)C(=O)[C@H](C#N)C(=O)NC	393589990	573791265	/nfs/dbraw/zinc/79/12/65/573791265.db2.gz	LOEPIGIKJCWUKF-BQBZGAKWSA-N	0	0	182.223	0.487	10	30		ACEERN
C=C[C@](C)(O)[C@H](O)C(=C)C	238117365	573791309	/nfs/dbraw/zinc/79/13/09/573791309.db2.gz	RLKVSPASDFJPBO-SFYZADRCSA-N	0	0	142.198	0.860	10	30		ACEERN
C=C(C)COCCN/C=C\C(=O)OC	308439886	573791353	/nfs/dbraw/zinc/79/13/53/573791353.db2.gz	XURHQHCDRNITOB-PLNGDYQASA-N	0	0	199.250	0.855	10	30		ACEERN
Cc1cc([C@H]([NH3+])C(=O)[O-])ccc1C#N	72191082	573791375	/nfs/dbraw/zinc/79/13/75/573791375.db2.gz	YWZZZKWCCZBXLM-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
N#Cc1ncn(C2CCC2)n1	306184188	573791573	/nfs/dbraw/zinc/79/15/73/573791573.db2.gz	CUTQQUBKEQLTPP-UHFFFAOYSA-N	0	0	148.169	0.875	10	30		ACEERN
CCOCCN1CC[C@@H](C#N)CC1=O	258949439	573791648	/nfs/dbraw/zinc/79/16/48/573791648.db2.gz	ANSAXSCPGIGCLQ-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
COC(=O)c1cc(C#N)cc(NN)c1	306713016	573791824	/nfs/dbraw/zinc/79/18/24/573791824.db2.gz	ZQOACHZBSZHHPQ-UHFFFAOYSA-N	0	0	191.190	0.630	10	30		ACEERN
N#Cc1nncn1Cc1ccno1	306719148	573791927	/nfs/dbraw/zinc/79/19/27/573791927.db2.gz	XCKRPGWPUKIZFT-UHFFFAOYSA-N	0	0	175.151	0.186	10	30		ACEERN
CC[C@@H](C)C(=O)[C@@H](C#N)C(=O)NC	393589992	573791962	/nfs/dbraw/zinc/79/19/62/573791962.db2.gz	LOEPIGIKJCWUKF-RNFRBKRXSA-N	0	0	182.223	0.487	10	30		ACEERN
N#Cc1cccc(OCCCO)c1N	131112197	573793000	/nfs/dbraw/zinc/79/30/00/573793000.db2.gz	GZVOYTLNZUGKJL-UHFFFAOYSA-N	0	0	192.218	0.902	10	30		ACEERN
Cc1cn(C)nc1C(=O)N[C@@H](C)C#N	259569072	573793088	/nfs/dbraw/zinc/79/30/88/573793088.db2.gz	DACRNDOGVZRFAP-ZETCQYMHSA-N	0	0	192.222	0.370	10	30		ACEERN
C#C[C@H](C=C)O[C@H]1CC(=O)N1	238120055	573793130	/nfs/dbraw/zinc/79/31/30/573793130.db2.gz	DKEFWOQYVFDJLT-SVRRBLITSA-N	0	0	151.165	0.037	10	30		ACEERN
Cc1cn(C)nc1C(=O)N[C@H](C)C#N	259569068	573793212	/nfs/dbraw/zinc/79/32/12/573793212.db2.gz	DACRNDOGVZRFAP-SSDOTTSWSA-N	0	0	192.222	0.370	10	30		ACEERN
COC(=O)C(=O)C=C(C)Cl	78636767	573796403	/nfs/dbraw/zinc/79/64/03/573796403.db2.gz	ICNYDWLWEJBEKO-UHFFFAOYSA-N	0	0	162.572	0.871	10	30		ACEERN
CN(N=C[C@@H](O)CO)c1ccccc1	308441265	573796319	/nfs/dbraw/zinc/79/63/19/573796319.db2.gz	FBNLMOQNXVYVCL-SNVBAGLBSA-N	0	0	194.234	0.462	10	30		ACEERN
C=C[C@@H](CO)Nc1cc(OC)ncn1	308725851	573796753	/nfs/dbraw/zinc/79/67/53/573796753.db2.gz	GMCYZXJVRCJFFS-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
C=C(C[C@H](C)O)C(=O)OCC	143475815	573796614	/nfs/dbraw/zinc/79/66/14/573796614.db2.gz	YDMRAGMXJYQYLS-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
N#CC1([C@H](N)c2ccccn2)COC1	259189139	573796787	/nfs/dbraw/zinc/79/67/87/573796787.db2.gz	DBAOORQQTNTSAT-SECBINFHSA-N	0	0	189.218	0.622	10	30		ACEERN
CC(C)COC(=O)[C@](C)(N)CS	35904660	573796805	/nfs/dbraw/zinc/79/68/05/573796805.db2.gz	SLAWGURLPXFOJB-MRVPVSSYSA-N	0	0	191.296	0.833	10	30		ACEERN
OCc1ccc(C=Nn2cnnc2)o1	308442761	573796813	/nfs/dbraw/zinc/79/68/13/573796813.db2.gz	HBEKHWLMAPJXCZ-UHFFFAOYSA-N	0	0	192.178	0.246	10	30		ACEERN
CO[C@@H]1[C@@H](C)[C@H]1C#N	259571937	573796884	/nfs/dbraw/zinc/79/68/84/573796884.db2.gz	JIWXNQXEMZILFB-KVQBGUIXSA-N	0	0	111.144	0.791	10	30		ACEERN
Cc1c(C#N)ccc2nncn12	238520801	573796901	/nfs/dbraw/zinc/79/69/01/573796901.db2.gz	HCGRNEDYQGBETK-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cc1c(C#N)cccc1[C@@H]([NH3+])C(=O)[O-]	238521202	573796951	/nfs/dbraw/zinc/79/69/51/573796951.db2.gz	VYJCOUQQDNGRQC-SECBINFHSA-N	0	0	190.202	0.951	10	30		ACEERN
C#CCCC(=O)N(CC#N)CC#N	393590466	573798129	/nfs/dbraw/zinc/79/81/29/573798129.db2.gz	NINPSAXQQIGDHZ-UHFFFAOYSA-N	0	0	175.191	0.276	10	30		ACEERN
CN(CC=O)CC(F)F	122700314	573797041	/nfs/dbraw/zinc/79/70/41/573797041.db2.gz	XRROTGOOJBYHGG-UHFFFAOYSA-N	0	0	137.129	0.382	10	30		ACEERN
CC(=O)CCC[C@@H](O)[C@H]1O[C@@H]1C	238505053	573797125	/nfs/dbraw/zinc/79/71/25/573797125.db2.gz	BSUWIYVYQHXQPI-HLTSFMKQSA-N	0	0	172.224	0.894	10	30		ACEERN
COc1ccccc1CNCC=O	258951200	573797165	/nfs/dbraw/zinc/79/71/65/573797165.db2.gz	UVVXALCYRMIGHB-UHFFFAOYSA-N	0	0	179.219	0.984	10	30		ACEERN
CON=C(CO)[C@H](O)c1ccccc1	308441267	573797286	/nfs/dbraw/zinc/79/72/86/573797286.db2.gz	FBPQAKBOENLBFL-SNVBAGLBSA-N	0	0	195.218	0.715	10	30		ACEERN
C/C(C#CC#C/C(C)=C/CO)=C/CO	308440670	573797449	/nfs/dbraw/zinc/79/74/49/573797449.db2.gz	DMRNHZYOSYVTBN-NTLHZVPKSA-N	0	0	190.242	0.870	10	30		ACEERN
N#CC1([C@@H](N)c2ccccn2)COC1	259189141	573798158	/nfs/dbraw/zinc/79/81/58/573798158.db2.gz	DBAOORQQTNTSAT-VIFPVBQESA-N	0	0	189.218	0.622	10	30		ACEERN
CC(CO)(CO)C[C@@]1(C#N)CCCN1	308745293	573797641	/nfs/dbraw/zinc/79/76/41/573797641.db2.gz	QYOMTPASELADEQ-SNVBAGLBSA-N	0	0	198.266	0.013	10	30		ACEERN
CC(C)=C1C(=O)S[C@H]2[C@@H](N)C(=O)N12	238124811	573797807	/nfs/dbraw/zinc/79/78/07/573797807.db2.gz	PSFVIJUUOFSSCE-FFWSUHOLSA-N	0	0	198.247	0.049	10	30		ACEERN
CC(=O)SCC#CCO	238125800	573797905	/nfs/dbraw/zinc/79/79/05/573797905.db2.gz	VWHNDGYMMOJCDX-UHFFFAOYSA-N	0	0	144.195	0.262	10	30		ACEERN
CC(=O)[C@]1(S)CCO[C@@]1(C)O	238104968	573797928	/nfs/dbraw/zinc/79/79/28/573797928.db2.gz	YFKCLWLEYUKXIR-RNFRBKRXSA-N	0	0	176.237	0.373	10	30		ACEERN
CO[C@@H]1[C@@H](C)[C@@H]1C#N	259571933	573798167	/nfs/dbraw/zinc/79/81/67/573798167.db2.gz	JIWXNQXEMZILFB-HCWXCVPCSA-N	0	0	111.144	0.791	10	30		ACEERN
CCn1cncc1C#N	85183327	573798266	/nfs/dbraw/zinc/79/82/66/573798266.db2.gz	FVTZMXXRQCCNLP-UHFFFAOYSA-N	0	0	121.143	0.775	10	30		ACEERN
CC(C)=C1C(=O)S[C@@H]2[C@@H](N)C(=O)N12	238124947	573798278	/nfs/dbraw/zinc/79/82/78/573798278.db2.gz	PSFVIJUUOFSSCE-MHTLYPKNSA-N	0	0	198.247	0.049	10	30		ACEERN
COC[C@@H](C)NN=C1CCCOC1	308443414	573798398	/nfs/dbraw/zinc/79/83/98/573798398.db2.gz	ZYAVSKPOHHBJBA-MRVPVSSYSA-N	0	0	186.255	0.777	10	30		ACEERN
COC(OC)[C@H](C)[C@@H](C#N)[C@@H](C)O	238350195	573798480	/nfs/dbraw/zinc/79/84/80/573798480.db2.gz	ANEPNRZGDXWQOJ-BWZBUEFSSA-N	0	0	187.239	0.762	10	30		ACEERN
C=C[C@H](CC(C)=O)NC(C)=O	238125821	573798666	/nfs/dbraw/zinc/79/86/66/573798666.db2.gz	BNUBSTBLRYIBKT-MRVPVSSYSA-N	0	0	155.197	0.656	10	30		ACEERN
C=C[C@@](C)(O)C(C)(C)CO	238125078	573798809	/nfs/dbraw/zinc/79/88/09/573798809.db2.gz	YZJGBRYXIWTHPA-MRVPVSSYSA-N	0	0	144.214	0.942	10	30		ACEERN
CCCCNC(=O)[C@@H](C)NCCC#N	308731941	573800642	/nfs/dbraw/zinc/80/06/42/573800642.db2.gz	JXHHTEGVJCTPCG-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
C#C[C@H](N[C@H](C#N)CC)[C@@H]1CCOC1	308732440	573800776	/nfs/dbraw/zinc/80/07/76/573800776.db2.gz	JYYLOLXKZHHSCH-VWYCJHECSA-N	0	0	192.262	0.916	10	30		ACEERN
C[Si](C)(C)C#C[C@@H]1CC1(CO)CO	238515447	573801985	/nfs/dbraw/zinc/80/19/85/573801985.db2.gz	UWBJPFQZNITVOM-SECBINFHSA-N	0	0	198.338	0.858	10	30		ACEERN
C#CC[NH2+][C@@H](CC(C)C)C(=O)[O-]	43442810	573801937	/nfs/dbraw/zinc/80/19/37/573801937.db2.gz	OROQLHCGFBHHRL-QMMMGPOBSA-N	0	0	169.224	0.709	10	30		ACEERN
C#CCCC(=O)NC[C@@H](C)COC	308438956	573801946	/nfs/dbraw/zinc/80/19/46/573801946.db2.gz	XYIJOKLEPDVUSQ-SECBINFHSA-N	0	0	183.251	0.799	10	30		ACEERN
C=C(C)C(=O)[C@@H](C)NC(C)=O	224680357	573801948	/nfs/dbraw/zinc/80/19/48/573801948.db2.gz	DMAAMGHCFQGTPA-ZCFIWIBFSA-N	0	0	155.197	0.656	10	30		ACEERN
COC[C@H](C)NN=C1CCCOC1	308443415	573801964	/nfs/dbraw/zinc/80/19/64/573801964.db2.gz	ZYAVSKPOHHBJBA-QMMMGPOBSA-N	0	0	186.255	0.777	10	30		ACEERN
O=C1C=CC=C(F)C1=O	100409391	573802025	/nfs/dbraw/zinc/80/20/25/573802025.db2.gz	UVVCKIWHWZKUKH-UHFFFAOYSA-N	0	0	126.086	0.548	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C/CC	308438213	573801640	/nfs/dbraw/zinc/80/16/40/573801640.db2.gz	XSTDEGJURINPRT-AATRIKPKSA-N	0	0	176.219	0.938	10	30		ACEERN
C#CCCC(=O)N(C)CCCCO	308443494	573801703	/nfs/dbraw/zinc/80/17/03/573801703.db2.gz	ACEWPXGXCAFQTR-UHFFFAOYSA-N	0	0	183.251	0.631	10	30		ACEERN
C=CC[C@@]1(C(N)=O)C[C@H](C)OC1=O	238514755	573801739	/nfs/dbraw/zinc/80/17/39/573801739.db2.gz	HLELVNFEQYZSLZ-RCOVLWMOSA-N	0	0	183.207	0.370	10	30		ACEERN
O=C(CS)NC[C@H]1CCC[C@@H]1O	84239513	573801802	/nfs/dbraw/zinc/80/18/02/573801802.db2.gz	FZEQBZAQBDQXDH-RQJHMYQMSA-N	0	0	189.280	0.193	10	30		ACEERN
C=C[C@H]1CC(=O)O[C@@H]1C=O	238120537	573801803	/nfs/dbraw/zinc/80/18/03/573801803.db2.gz	QZOPOHZMXANTOZ-NTSWFWBYSA-N	0	0	140.138	0.303	10	30		ACEERN
CC[C@](C)(O)CNC(=O)CCC=O	393563651	573801872	/nfs/dbraw/zinc/80/18/72/573801872.db2.gz	LJKLOJKAAWXRNK-VIFPVBQESA-N	0	0	187.239	0.243	10	30		ACEERN
CCc1cc(C/C(N)=N/O)n(C)n1	84244879	573801880	/nfs/dbraw/zinc/80/18/80/573801880.db2.gz	CAWDGFPRWCPLQI-UHFFFAOYSA-N	0	0	182.227	0.271	10	30		ACEERN
CC(=O)C(N)=C(C)C	238139533	573801891	/nfs/dbraw/zinc/80/18/91/573801891.db2.gz	ZAWVJFNOUHVZEB-LURJTMIESA-N	0	0	113.160	0.962	10	30		ACEERN
N#CCCNC(=O)Cc1ncco1	259570823	573802896	/nfs/dbraw/zinc/80/28/96/573802896.db2.gz	DFRYOZGPQDCXTI-UHFFFAOYSA-N	0	0	179.179	0.247	10	30		ACEERN
C[C@@H]1C(=O)O[C@]2(C#CC=O)CCC[C@@H]12	238516384	573805417	/nfs/dbraw/zinc/80/54/17/573805417.db2.gz	MNMCXQCHHYKUPX-QXEWZRGKSA-N	0	0	192.214	0.921	10	30		ACEERN
C#CC[NH2+][C@H](CC(C)C)C(=O)[O-]	43442811	573805434	/nfs/dbraw/zinc/80/54/34/573805434.db2.gz	OROQLHCGFBHHRL-MRVPVSSYSA-N	0	0	169.224	0.709	10	30		ACEERN
C=C[C@H]1NC(=O)O[C@@H]1C=C	238124203	573805441	/nfs/dbraw/zinc/80/54/41/573805441.db2.gz	PTAQYMAIFRYDMK-PHDIDXHHSA-N	0	0	139.154	0.835	10	30		ACEERN
Cc1ccnc(C(=O)N(C)CC#N)c1	259622013	573805448	/nfs/dbraw/zinc/80/54/48/573805448.db2.gz	JPMAZTQKUJPTII-UHFFFAOYSA-N	0	0	189.218	0.986	10	30		ACEERN
C=C(CCO)c1nccn1C	238516269	573805459	/nfs/dbraw/zinc/80/54/59/573805459.db2.gz	KTNUVESBOBRXFN-UHFFFAOYSA-N	0	0	152.197	0.816	10	30		ACEERN
Cc1nc2ncc(C3(C#N)CC3)cn2n1	214968338	573805555	/nfs/dbraw/zinc/80/55/55/573805555.db2.gz	ZROSOWZGHKBBRE-UHFFFAOYSA-N	0	0	199.217	0.988	10	30		ACEERN
C#CCOC(=O)CCOCCOC	308443519	573805578	/nfs/dbraw/zinc/80/55/78/573805578.db2.gz	AEKBLNRKJDSMEK-UHFFFAOYSA-N	0	0	186.207	0.216	10	30		ACEERN
C=C[C@H]1C[C@@H]2C=CC(=O)N2C1=O	238127377	573805582	/nfs/dbraw/zinc/80/55/82/573805582.db2.gz	ONWIPALZJHLCQM-BQBZGAKWSA-N	0	0	163.176	0.486	10	30		ACEERN
C=C(C)[C@@H]1CN[C@@H]2OC(=O)C[C@H]21	238127648	573805616	/nfs/dbraw/zinc/80/56/16/573805616.db2.gz	URAFYSGYGFNVTR-ACLDMZEESA-N	0	0	167.208	0.671	10	30		ACEERN
C=CCOCC(=O)COC(C)=O	238139674	573805621	/nfs/dbraw/zinc/80/56/21/573805621.db2.gz	OJQQYQCAOPRZCZ-UHFFFAOYSA-N	0	0	172.180	0.321	10	30		ACEERN
N#C[C@@H]1CNC(=O)N2CCSC[C@@H]12	259570846	573805630	/nfs/dbraw/zinc/80/56/30/573805630.db2.gz	JGSUZRZVYXIJHN-RQJHMYQMSA-N	0	0	197.263	0.267	10	30		ACEERN
N#C[C@@H]1CNC(=O)N2CCSC[C@H]12	259570842	573805708	/nfs/dbraw/zinc/80/57/08/573805708.db2.gz	JGSUZRZVYXIJHN-RNFRBKRXSA-N	0	0	197.263	0.267	10	30		ACEERN
CCn1nc(C)cc1CC=O	84263893	573809073	/nfs/dbraw/zinc/80/90/73/573809073.db2.gz	UCPLCRGFALYOJR-UHFFFAOYSA-N	0	0	152.197	0.953	10	30		ACEERN
CCC(CC)N1CCNC[C@@H]1C#N	87158288	573809093	/nfs/dbraw/zinc/80/90/93/573809093.db2.gz	VHFUGQBFWDZFGU-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CC(=O)C[C@@]1(C)OCC[C@H]1C=O	238123446	573809125	/nfs/dbraw/zinc/80/91/25/573809125.db2.gz	GAOTVAWZAVGUBA-DTWKUNHWSA-N	0	0	170.208	0.960	10	30		ACEERN
CCC[S@](=O)CC#N	84262008	573809164	/nfs/dbraw/zinc/80/91/64/573809164.db2.gz	IQSJMNJJKRSKGP-MRVPVSSYSA-N	0	0	131.200	0.669	10	30		ACEERN
C=C(CC(=O)[O-])C[NH+]1CCN(C)CC1	258138766	573808671	/nfs/dbraw/zinc/80/86/71/573808671.db2.gz	JPCOQEQYTOQOBM-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
CC(C)(CO)[C@H](O)C/C=N/O	238124042	573808796	/nfs/dbraw/zinc/80/87/96/573808796.db2.gz	QYRWVGYZSSWXEE-LDHBFYIBSA-N	0	0	161.201	0.216	10	30		ACEERN
C#Cc1cncc(N)c1C	209746400	573808836	/nfs/dbraw/zinc/80/88/36/573808836.db2.gz	JWGICYXJHLRPQH-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
Cc1cc(C[C@H]2CO2)on1	238529925	573808850	/nfs/dbraw/zinc/80/88/50/573808850.db2.gz	BLYILNLYGKUCMN-ZETCQYMHSA-N	0	0	139.154	0.924	10	30		ACEERN
Cc1cc(CC=O)n(C)n1	84263895	573808854	/nfs/dbraw/zinc/80/88/54/573808854.db2.gz	OIAZWONOOYOLHT-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1CSC(=O)C1	308443817	573811191	/nfs/dbraw/zinc/81/11/91/573811191.db2.gz	AHOXUCHFUZDXBX-SSDOTTSWSA-N	0	0	199.275	0.911	10	30		ACEERN
Cc1cc(C[C@H](C#N)CO)n(C)n1	84268091	573811294	/nfs/dbraw/zinc/81/12/94/573811294.db2.gz	ONHKWSDGJOFSND-MRVPVSSYSA-N	0	0	179.223	0.403	10	30		ACEERN
CC1=C(N)C(C)(C)OS1(=O)=O	108806909	573811059	/nfs/dbraw/zinc/81/10/59/573811059.db2.gz	VNWRCDKZZXGBHE-UHFFFAOYSA-N	0	0	177.225	0.315	10	30		ACEERN
C#Cc1ccncc1OC(C)=O	238121009	573811127	/nfs/dbraw/zinc/81/11/27/573811127.db2.gz	RJFJQZDQCIPPEW-UHFFFAOYSA-N	0	0	161.160	0.988	10	30		ACEERN
C#Cc1nccc(C)c1N	209745625	573811347	/nfs/dbraw/zinc/81/13/47/573811347.db2.gz	PFKKYPHXPRUWGF-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])C[C@@H](C)N(C)C1	127280843	573811441	/nfs/dbraw/zinc/81/14/41/573811441.db2.gz	XSTNMHLOASEAMM-SCZZXKLOSA-N	0	0	198.266	0.309	10	30		ACEERN
C[C@]12C=CC(=O)[C@](C)(OC1)O2	238529008	573811450	/nfs/dbraw/zinc/81/14/50/573811450.db2.gz	PNVQAKFPADARLI-JGVFFNPUSA-N	0	0	154.165	0.647	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccc(O)cc1	87180048	573811476	/nfs/dbraw/zinc/81/14/76/573811476.db2.gz	IKLPDBCWAWJPSR-JTQLQIEISA-N	0	0	180.203	0.885	10	30		ACEERN
CC(C)(Cl)[C@](C)(O)C=O	238134698	573813660	/nfs/dbraw/zinc/81/36/60/573813660.db2.gz	AVLYKBCSALLFEU-ZCFIWIBFSA-N	0	0	150.605	0.954	10	30		ACEERN
C#CC[C@H](C)NC(=O)C#C	135334367	573812845	/nfs/dbraw/zinc/81/28/45/573812845.db2.gz	BFVMDQXJVFUXQX-ZETCQYMHSA-N	0	0	135.166	0.148	10	30		ACEERN
N#Cc1ccc(OCC(F)F)nn1	306929008	573812877	/nfs/dbraw/zinc/81/28/77/573812877.db2.gz	AHDPBDBAPPJOBF-UHFFFAOYSA-N	0	0	185.133	0.992	10	30		ACEERN
C[C@](O)(C=O)Cc1cccc(O)c1	87180042	573812969	/nfs/dbraw/zinc/81/29/69/573812969.db2.gz	WGZBHQHZALLCDZ-SNVBAGLBSA-N	0	0	180.203	0.885	10	30		ACEERN
O=CCc1nc([C@H]2CCCCN2)no1	258140340	573813004	/nfs/dbraw/zinc/81/30/04/573813004.db2.gz	VKAVFBOSPQQOFN-SSDOTTSWSA-N	0	0	195.222	0.626	10	30		ACEERN
Cn1nnc2c1C[C@@H](CC#N)CC2	259622469	573813138	/nfs/dbraw/zinc/81/31/38/573813138.db2.gz	HXBCVPKQKMLJPO-SSDOTTSWSA-N	0	0	176.223	0.834	10	30		ACEERN
CN(CC#N)Cn1cc([N+](=O)[O-])cn1	725771578	573813280	/nfs/dbraw/zinc/81/32/80/573813280.db2.gz	HRIUICPNUKLPOR-UHFFFAOYSA-N	0	0	195.182	0.204	10	30		ACEERN
O=C[C@H](O)c1ccc(O)cc1	100624262	573813351	/nfs/dbraw/zinc/81/33/51/573813351.db2.gz	WJRLMCGKCQWDHQ-QMMMGPOBSA-N	0	0	152.149	0.625	10	30		ACEERN
C#C[C@@H](O)/C=C/COC(C)=O	238133965	573813435	/nfs/dbraw/zinc/81/34/35/573813435.db2.gz	FRMDXDYUTNPAGN-WTSVBCDHSA-N	0	0	154.165	0.100	10	30		ACEERN
O=C[C@@H](O)Cc1ccc(O)cc1	87180022	573813445	/nfs/dbraw/zinc/81/34/45/573813445.db2.gz	ZRJRRCZCEKVYKA-VIFPVBQESA-N	0	0	166.176	0.495	10	30		ACEERN
CC(=O)[C@@H](C#N)[C@](C)(O)CC#N	238134450	573813479	/nfs/dbraw/zinc/81/34/79/573813479.db2.gz	YUTIHQUUFCWXGS-HTQZYQBOSA-N	0	0	166.180	0.380	10	30		ACEERN
C=CC[C@@H](C)[C@@H](O)CS(C)(=O)=O	715012199	573813513	/nfs/dbraw/zinc/81/35/13/573813513.db2.gz	YFWZKBANHKICRM-SFYZADRCSA-N	0	0	192.280	0.604	10	30		ACEERN
CC(=O)N[C@@]1(C#N)C[C@H]1C(F)(F)F	238133384	573813562	/nfs/dbraw/zinc/81/35/62/573813562.db2.gz	YOUKEXJUYUBGQS-PHDIDXHHSA-N	0	0	192.140	0.967	10	30		ACEERN
Cc1cc2nnnn2c(N=[N+]=[N-])n1	238522144	573813583	/nfs/dbraw/zinc/81/35/83/573813583.db2.gz	MYMKBMSLXUQECB-UHFFFAOYSA-N	0	0	176.143	0.770	10	30		ACEERN
Cc1ccc([C@@H]2CO2)c(=O)[nH]1	238522761	573813620	/nfs/dbraw/zinc/81/36/20/573813620.db2.gz	LYRGLVISCPAISZ-ZETCQYMHSA-N	0	0	151.165	0.755	10	30		ACEERN
O=C[C@]1(O)CCc2cc(O)ccc21	257881316	573814551	/nfs/dbraw/zinc/81/45/51/573814551.db2.gz	MAUPQIKMLAGMLR-SNVBAGLBSA-N	0	0	178.187	0.725	10	30		ACEERN
CC(C)=CC(=O)[C@@H]1CO1	238136806	573818494	/nfs/dbraw/zinc/81/84/94/573818494.db2.gz	MEPNWKLQYURUJA-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
CC[C@@H](O)CCNC(=O)CCC=O	393564170	573814870	/nfs/dbraw/zinc/81/48/70/573814870.db2.gz	NCTHCUGHXSXCBP-MRVPVSSYSA-N	0	0	187.239	0.243	10	30		ACEERN
COCCc1nc(CC=O)co1	257880948	573814873	/nfs/dbraw/zinc/81/48/73/573814873.db2.gz	BJEOCVSULQJOQG-UHFFFAOYSA-N	0	0	169.180	0.605	10	30		ACEERN
Cc1c(C#N)cccc1[C@H]([NH3+])C(=O)[O-]	238521902	573814983	/nfs/dbraw/zinc/81/49/83/573814983.db2.gz	VYJCOUQQDNGRQC-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
COc1cc(=O)cc(C#N)[nH]1	306923316	573815026	/nfs/dbraw/zinc/81/50/26/573815026.db2.gz	ZMBJGRRDJJESMN-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
CC(=O)OC1(C#CCO)CCCC1	238134218	573815047	/nfs/dbraw/zinc/81/50/47/573815047.db2.gz	MJWPJMBHBGLIRY-UHFFFAOYSA-N	0	0	182.219	0.858	10	30		ACEERN
CC(C)(Cl)[C@@](C)(O)C=O	238133833	573815055	/nfs/dbraw/zinc/81/50/55/573815055.db2.gz	AVLYKBCSALLFEU-LURJTMIESA-N	0	0	150.605	0.954	10	30		ACEERN
C=CC[C@H](C)[C@H](O)CS(C)(=O)=O	715012198	573815141	/nfs/dbraw/zinc/81/51/41/573815141.db2.gz	YFWZKBANHKICRM-JGVFFNPUSA-N	0	0	192.280	0.604	10	30		ACEERN
C=CCC(=O)NCC1(O)CCC1	131292467	573815152	/nfs/dbraw/zinc/81/51/52/573815152.db2.gz	FOUJSCVDFPRRTQ-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
O=CCN1CCCC(=O)N1C1CCC1	257880243	573815182	/nfs/dbraw/zinc/81/51/82/573815182.db2.gz	VHZKAQQQKQVUMK-UHFFFAOYSA-N	0	0	196.250	0.577	10	30		ACEERN
C=C[C@@H]1OC(=O)N[C@@H]1C=C	238124299	573815394	/nfs/dbraw/zinc/81/53/94/573815394.db2.gz	PTAQYMAIFRYDMK-RITPCOANSA-N	0	0	139.154	0.835	10	30		ACEERN
CC(=O)N[C@@]1(C#N)C[C@@H]1C(F)(F)F	238133356	573815461	/nfs/dbraw/zinc/81/54/61/573815461.db2.gz	YOUKEXJUYUBGQS-NTSWFWBYSA-N	0	0	192.140	0.967	10	30		ACEERN
CCn1cc(N)cc1C(=O)OCC#N	41048210	573815652	/nfs/dbraw/zinc/81/56/52/573815652.db2.gz	PRYWUMGBDZEPTA-UHFFFAOYSA-N	0	0	193.206	0.771	10	30		ACEERN
CC(=O)C[C@]1(C)OCC[C@@H]1C=O	238133991	573815669	/nfs/dbraw/zinc/81/56/69/573815669.db2.gz	GAOTVAWZAVGUBA-BDAKNGLRSA-N	0	0	170.208	0.960	10	30		ACEERN
N#CCS(=O)(=O)c1ccncc1	258962883	573815800	/nfs/dbraw/zinc/81/58/00/573815800.db2.gz	CHRZQBQNDIUUPP-UHFFFAOYSA-N	0	0	182.204	0.379	10	30		ACEERN
Cn1cnc2nc(N=[N+]=[N-])nc-2c1N	238522874	573815813	/nfs/dbraw/zinc/81/58/13/573815813.db2.gz	KEPSPVPQMFQQDY-UHFFFAOYSA-N	0	0	190.170	0.839	10	30		ACEERN
Cc1cc(O)cc(=O)n1C	100675149	573815896	/nfs/dbraw/zinc/81/58/96/573815896.db2.gz	CKJOAFOYCWWNPR-UHFFFAOYSA-N	0	0	139.154	0.321	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NC1COC1	87195545	573815911	/nfs/dbraw/zinc/81/59/11/573815911.db2.gz	RVODXUORMQOYQL-IONNQARKSA-N	0	0	166.224	0.667	10	30		ACEERN
C=CC[C@H](C)[C@@H](O)CS(C)(=O)=O	715012200	573816035	/nfs/dbraw/zinc/81/60/35/573816035.db2.gz	YFWZKBANHKICRM-YUMQZZPRSA-N	0	0	192.280	0.604	10	30		ACEERN
C=C(C)[C@@](C)(O)CCO	238133266	573816042	/nfs/dbraw/zinc/81/60/42/573816042.db2.gz	KWGGKMQJAHTHNQ-ZETCQYMHSA-N	0	0	130.187	0.696	10	30		ACEERN
Cc1nc(C)n(CCC/C(N)=N\O)n1	41062810	573816072	/nfs/dbraw/zinc/81/60/72/573816072.db2.gz	CRSIAYXBXOQVLO-UHFFFAOYSA-N	0	0	197.242	0.422	10	30		ACEERN
CC(=O)OC1=C[C@H]2CC=C2C1=O	238138550	573818809	/nfs/dbraw/zinc/81/88/09/573818809.db2.gz	XLKYUHUFTNSXFR-RQJHMYQMSA-N	0	0	164.160	0.818	10	30		ACEERN
CC[C@H](O)CCNC(=O)CCC=O	393564171	573816134	/nfs/dbraw/zinc/81/61/34/573816134.db2.gz	NCTHCUGHXSXCBP-QMMMGPOBSA-N	0	0	187.239	0.243	10	30		ACEERN
C=Cc1[nH]nc2c1C(=O)C=CC2=O	238133362	573816197	/nfs/dbraw/zinc/81/61/97/573816197.db2.gz	KDEDPTOUZJYKMN-UHFFFAOYSA-N	0	0	174.159	0.988	10	30		ACEERN
CCCCC(=O)NC/C(N)=N\O	41043249	573816274	/nfs/dbraw/zinc/81/62/74/573816274.db2.gz	KUSGMEJRSSQGNJ-UHFFFAOYSA-N	0	0	173.216	0.039	10	30		ACEERN
Cn1ncc(Cl)c1[C@](C)(O)C=O	122752736	573816476	/nfs/dbraw/zinc/81/64/76/573816476.db2.gz	AXWYAQODUNSHRA-SSDOTTSWSA-N	0	0	188.614	0.480	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NC1COC1	87195544	573816325	/nfs/dbraw/zinc/81/63/25/573816325.db2.gz	RVODXUORMQOYQL-VXNVDRBHSA-N	0	0	166.224	0.667	10	30		ACEERN
CC(=O)C[C@]1(C)OCC[C@H]1C=O	238134016	573816339	/nfs/dbraw/zinc/81/63/39/573816339.db2.gz	GAOTVAWZAVGUBA-IUCAKERBSA-N	0	0	170.208	0.960	10	30		ACEERN
N#C[C@@H]1Cc2nc3c(n2C1)COCC3	259622444	573816434	/nfs/dbraw/zinc/81/64/34/573816434.db2.gz	GVJSHUNLSLVWRR-ZETCQYMHSA-N	0	0	189.218	0.652	10	30		ACEERN
CON(CCO)CCC(C)(C)C#N	308444287	573816540	/nfs/dbraw/zinc/81/65/40/573816540.db2.gz	AMWQOJDKMISMNJ-UHFFFAOYSA-N	0	0	186.255	0.782	10	30		ACEERN
CC[C@@H](CC#N)NC1COC1	87195305	573816556	/nfs/dbraw/zinc/81/65/56/573816556.db2.gz	ZLHXPDINXSMAQA-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
O=C[C@@]1(O)CCc2cc(O)ccc21	257881311	573816621	/nfs/dbraw/zinc/81/66/21/573816621.db2.gz	MAUPQIKMLAGMLR-JTQLQIEISA-N	0	0	178.187	0.725	10	30		ACEERN
CC(=O)N[C@@]1(C)C=CC(=O)C(C)=C1	238133811	573816642	/nfs/dbraw/zinc/81/66/42/573816642.db2.gz	UQIDTDYHFAQGML-JTQLQIEISA-N	0	0	179.219	0.966	10	30		ACEERN
[NH3+][C@H](S)C1CCOCC1	259198613	573816787	/nfs/dbraw/zinc/81/67/87/573816787.db2.gz	DHLYBTYGGVNBBS-ZCFIWIBFSA-N	0	0	147.243	0.628	10	30		ACEERN
Cc1cncnc1C1(C#N)COC1	259622369	573816909	/nfs/dbraw/zinc/81/69/09/573816909.db2.gz	HWZFUIYQAQRWAF-UHFFFAOYSA-N	0	0	175.191	0.577	10	30		ACEERN
O=CCN1CCC(=O)N1C1CCCC1	257880372	573817122	/nfs/dbraw/zinc/81/71/22/573817122.db2.gz	VJJXRVZPSLMWKO-UHFFFAOYSA-N	0	0	196.250	0.577	10	30		ACEERN
CC[C@@H](C#N)NC1COC1	87195227	573817141	/nfs/dbraw/zinc/81/71/41/573817141.db2.gz	IVSAEWXCPXKVEV-LURJTMIESA-N	0	0	140.186	0.277	10	30		ACEERN
Cc1cccc(C[C@@H](C#N)C(N)=O)n1	238522106	573817395	/nfs/dbraw/zinc/81/73/95/573817395.db2.gz	IFWUCCJHZHHFJF-QMMMGPOBSA-N	0	0	189.218	0.558	10	30		ACEERN
Cn1cnc2c(C#N)nc(Cl)nc21	306930244	573817398	/nfs/dbraw/zinc/81/73/98/573817398.db2.gz	BWLXPBJQXXOWED-UHFFFAOYSA-N	0	0	193.597	0.888	10	30		ACEERN
C=CCN(CC)C(=O)c1nonc1N	131205903	573820620	/nfs/dbraw/zinc/82/06/20/573820620.db2.gz	YGPJSFFWRYNJHH-UHFFFAOYSA-N	0	0	196.210	0.300	10	30		ACEERN
O=C[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C=O	225002911	573817509	/nfs/dbraw/zinc/81/75/09/573817509.db2.gz	KULVDERDTVGGDO-DKXJUACHSA-N	0	0	154.165	0.178	10	30		ACEERN
Cn1cnc2c1C[C@H](C=O)CC2	238521860	573817536	/nfs/dbraw/zinc/81/75/36/573817536.db2.gz	DYKREDGDFJANIX-SSDOTTSWSA-N	0	0	164.208	0.724	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)c1ncnn1C	308756071	573817560	/nfs/dbraw/zinc/81/75/60/573817560.db2.gz	WKKDPPWSWSJSFF-HTQZYQBOSA-N	0	0	193.254	0.768	10	30		ACEERN
Cn1nnc2c1C[C@H](CC#N)CC2	259622487	573817567	/nfs/dbraw/zinc/81/75/67/573817567.db2.gz	HXBCVPKQKMLJPO-ZETCQYMHSA-N	0	0	176.223	0.834	10	30		ACEERN
C[C@@H](CC#N)NC1COC1	87195467	573817617	/nfs/dbraw/zinc/81/76/17/573817617.db2.gz	BAQZEKTZMYRING-LURJTMIESA-N	0	0	140.186	0.277	10	30		ACEERN
N#Cc1cccc2oc(C(N)=O)nc12	306930013	573817625	/nfs/dbraw/zinc/81/76/25/573817625.db2.gz	BEIIEUGLAKYSBX-UHFFFAOYSA-N	0	0	187.158	0.798	10	30		ACEERN
CC[C@H](CC#N)NC1COC1	87195306	573817660	/nfs/dbraw/zinc/81/76/60/573817660.db2.gz	ZLHXPDINXSMAQA-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)CNC1COC1	87195386	573817699	/nfs/dbraw/zinc/81/76/99/573817699.db2.gz	VKKUEDSVJQJOCO-ZCFIWIBFSA-N	0	0	140.186	0.134	10	30		ACEERN
COc1c([C@H]2CO2)c(C)nn1C	122772547	573817762	/nfs/dbraw/zinc/81/77/62/573817762.db2.gz	OXQMBACBHTZHHM-ZCFIWIBFSA-N	0	0	168.196	0.808	10	30		ACEERN
CC(C)(C)C1=NNC(=O)[C@@H]1C=O	238138957	573817824	/nfs/dbraw/zinc/81/78/24/573817824.db2.gz	MMWLRWPPJJIHQV-RXMQYKEDSA-N	0	0	168.196	0.333	10	30		ACEERN
N#Cc1ccc(O)cc1NN	306923381	573817834	/nfs/dbraw/zinc/81/78/34/573817834.db2.gz	ZVDPPPGSVHVVKG-UHFFFAOYSA-N	0	0	149.153	0.549	10	30		ACEERN
CC(=O)OCC#C/C=C/C#CCO	238138812	573818031	/nfs/dbraw/zinc/81/80/31/573818031.db2.gz	YJJHLPOVDBNKIY-NSCUHMNNSA-N	0	0	178.187	0.105	10	30		ACEERN
Cc1c(C#N)cncc1[C@@H](O)CO	238523291	573818079	/nfs/dbraw/zinc/81/80/79/573818079.db2.gz	XTOSCPDEXDRLDA-VIFPVBQESA-N	0	0	178.191	0.287	10	30		ACEERN
CC(=O)Oc1ncc(C#N)s1	306921867	573818088	/nfs/dbraw/zinc/81/80/88/573818088.db2.gz	SGSGUAAUGYJFPT-UHFFFAOYSA-N	0	0	168.177	0.940	10	30		ACEERN
C=CCN1CC=CC(=O)C1=S	79374316	573818148	/nfs/dbraw/zinc/81/81/48/573818148.db2.gz	BHWAVGQPZSKKSU-UHFFFAOYSA-N	0	0	167.233	0.941	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NC1COC1	87195546	573818168	/nfs/dbraw/zinc/81/81/68/573818168.db2.gz	RVODXUORMQOYQL-APPZFPTMSA-N	0	0	166.224	0.667	10	30		ACEERN
CC(=O)OC1=C[C@H]2CC=C2C1=O	238138577	573818172	/nfs/dbraw/zinc/81/81/72/573818172.db2.gz	XLKYUHUFTNSXFR-RNFRBKRXSA-N	0	0	164.160	0.818	10	30		ACEERN
CCC(C#N)(CC)NC(=O)NC	125183291	573818223	/nfs/dbraw/zinc/81/82/23/573818223.db2.gz	DRNGOKVOHDHMKH-UHFFFAOYSA-N	0	0	169.228	0.998	10	30		ACEERN
C=CCOC(=O)[C@H]1CC([C@@H](C)O)=NO1	213701254	573818255	/nfs/dbraw/zinc/81/82/55/573818255.db2.gz	GUFKOAHOCVSRQL-HTRCEHHLSA-N	0	0	199.206	0.241	10	30		ACEERN
CN1CCN2C(=O)C[C@@H](CC#N)[C@@H]2C1	259622751	573818282	/nfs/dbraw/zinc/81/82/82/573818282.db2.gz	HKGDENBBRROIDT-BDAKNGLRSA-N	0	0	193.250	0.063	10	30		ACEERN
N#Cc1ccc(C#N)c(NN)c1	306922062	573818314	/nfs/dbraw/zinc/81/83/14/573818314.db2.gz	SZMTUYHJBXADNU-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
CNC(=O)N[C@H](C#N)C1CC1	125190290	573818561	/nfs/dbraw/zinc/81/85/61/573818561.db2.gz	FMWOFEQGJWGBGX-ZCFIWIBFSA-N	0	0	153.185	0.218	10	30		ACEERN
COc1c([C@@H]2CO2)c(C)nn1C	122772360	573818629	/nfs/dbraw/zinc/81/86/29/573818629.db2.gz	OXQMBACBHTZHHM-LURJTMIESA-N	0	0	168.196	0.808	10	30		ACEERN
COc1cc(C#N)ncc1[N+](=O)[O-]	306923068	573818684	/nfs/dbraw/zinc/81/86/84/573818684.db2.gz	YHXRGCVRUXDCOR-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
C[C@H](CC#N)NC1COC1	87195468	573818692	/nfs/dbraw/zinc/81/86/92/573818692.db2.gz	BAQZEKTZMYRING-ZCFIWIBFSA-N	0	0	140.186	0.277	10	30		ACEERN
CCOc1ccc(C#N)nn1	306920919	573818712	/nfs/dbraw/zinc/81/87/12/573818712.db2.gz	OFYZRWRDNAHLNA-UHFFFAOYSA-N	0	0	149.153	0.747	10	30		ACEERN
C[C@@H](C#N)CNC1COC1	87195387	573818752	/nfs/dbraw/zinc/81/87/52/573818752.db2.gz	VKKUEDSVJQJOCO-LURJTMIESA-N	0	0	140.186	0.134	10	30		ACEERN
C=C(CCO)COC(C)=O	238139260	573819658	/nfs/dbraw/zinc/81/96/58/573819658.db2.gz	REEDOWXMIQRYLW-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
CC(C)=CC(=O)C[C@H]1CC(=O)N1	238134950	573819697	/nfs/dbraw/zinc/81/96/97/573819697.db2.gz	STUGSAGNCYOJRE-ZETCQYMHSA-N	0	0	167.208	0.800	10	30		ACEERN
CNC(=O)N[C@@H](C#N)C(C)C	125189801	573819715	/nfs/dbraw/zinc/81/97/15/573819715.db2.gz	BKGYQENPECVBHW-LURJTMIESA-N	0	0	155.201	0.464	10	30		ACEERN
C[C@H]1OCCC(=O)[C@H]1CC#N	259622538	573819728	/nfs/dbraw/zinc/81/97/28/573819728.db2.gz	NRWCWIRJOMJFHN-RQJHMYQMSA-N	0	0	153.181	0.894	10	30		ACEERN
CC(=O)OCC(=O)C(C)(C)S	238139405	573819752	/nfs/dbraw/zinc/81/97/52/573819752.db2.gz	VPMISIRQLCZQRY-UHFFFAOYSA-N	0	0	176.237	0.827	10	30		ACEERN
CN1C=CC(=O)C=CC1	100764510	573819766	/nfs/dbraw/zinc/81/97/66/573819766.db2.gz	JFDHNTJHYFQOCE-UHFFFAOYSA-N	0	0	123.155	0.571	10	30		ACEERN
CC(C)=CC(=O)[C@H]1CO1	238137216	573819816	/nfs/dbraw/zinc/81/98/16/573819816.db2.gz	MEPNWKLQYURUJA-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
CC(=O)OCC#CCCCO	238138940	573819874	/nfs/dbraw/zinc/81/98/74/573819874.db2.gz	HNAKNWFIWGFKJL-UHFFFAOYSA-N	0	0	156.181	0.325	10	30		ACEERN
CNC(=O)NC(C)(C)C#N	125180313	573820046	/nfs/dbraw/zinc/82/00/46/573820046.db2.gz	GNRVPLOSIMZDAB-UHFFFAOYSA-N	0	0	141.174	0.218	10	30		ACEERN
N#C[C@@H](N)c1nc2cc[nH]cc-2n1	259622633	573820172	/nfs/dbraw/zinc/82/01/72/573820172.db2.gz	HXIZNVMMHUXHFG-RXMQYKEDSA-N	0	0	173.179	0.481	10	30		ACEERN
CC(=O)OC1=C(C)OCCC1=O	238135227	573820222	/nfs/dbraw/zinc/82/02/22/573820222.db2.gz	BCUSGFWRMPYFPO-UHFFFAOYSA-N	0	0	170.164	0.770	10	30		ACEERN
CNC(=O)N1CCC[C@@H]1C#N	125188133	573820292	/nfs/dbraw/zinc/82/02/92/573820292.db2.gz	RABLDSJFCHHGSC-ZCFIWIBFSA-N	0	0	153.185	0.314	10	30		ACEERN
CC(=O)OC1=CC(=O)C(C)(C)C(=O)N1	238135574	573820304	/nfs/dbraw/zinc/82/03/04/573820304.db2.gz	MNRBJWHFULINNY-UHFFFAOYSA-N	0	0	197.190	0.116	10	30		ACEERN
CC[C@H](C#N)NC1COC1	87195228	573820383	/nfs/dbraw/zinc/82/03/83/573820383.db2.gz	IVSAEWXCPXKVEV-ZCFIWIBFSA-N	0	0	140.186	0.277	10	30		ACEERN
CC[C@@H](C#N)NCC1(O)CCC1	131196130	573820389	/nfs/dbraw/zinc/82/03/89/573820389.db2.gz	NTMXIJYDFUXSGY-QMMMGPOBSA-N	0	0	168.240	0.793	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NC1COC1	87195547	573820406	/nfs/dbraw/zinc/82/04/06/573820406.db2.gz	RVODXUORMQOYQL-CBAPKCEASA-N	0	0	166.224	0.667	10	30		ACEERN
N#Cc1cccc([N+](=O)[O-])c1NN	306940408	573820560	/nfs/dbraw/zinc/82/05/60/573820560.db2.gz	PDPKJPKBFRVVEE-UHFFFAOYSA-N	0	0	178.151	0.752	10	30		ACEERN
CNC(=O)NC1(C#N)CCCC1	125182001	573821724	/nfs/dbraw/zinc/82/17/24/573821724.db2.gz	YCBOZNBEZIBQQM-UHFFFAOYSA-N	0	0	167.212	0.752	10	30		ACEERN
CC(C)[C@H](O)Cn1cc(C#N)cn1	306330105	573821730	/nfs/dbraw/zinc/82/17/30/573821730.db2.gz	DNBZPQKVPVVSCT-SECBINFHSA-N	0	0	179.223	0.772	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)NC	125181470	573821456	/nfs/dbraw/zinc/82/14/56/573821456.db2.gz	BRIQSZXQHMWJQS-LURJTMIESA-N	0	0	155.201	0.608	10	30		ACEERN
N#C[C@H]1CN(Cc2ncco2)CCO1	259572612	573821547	/nfs/dbraw/zinc/82/15/47/573821547.db2.gz	ARYCFNPKHIRPLK-QMMMGPOBSA-N	0	0	193.206	0.399	10	30		ACEERN
CCN(CC#N)C(=O)NC	125184192	573821565	/nfs/dbraw/zinc/82/15/65/573821565.db2.gz	QYVKLOZPULZPAO-UHFFFAOYSA-N	0	0	141.174	0.171	10	30		ACEERN
C=CCN1CCC[C@H](O)C1=O	259204621	573821616	/nfs/dbraw/zinc/82/16/16/573821616.db2.gz	CGHAJVGXKUPDHN-ZETCQYMHSA-N	0	0	155.197	0.156	10	30		ACEERN
CC1(CNCC#N)COC1	87197500	573821752	/nfs/dbraw/zinc/82/17/52/573821752.db2.gz	WACYWFQLUJGGDE-UHFFFAOYSA-N	0	0	140.186	0.136	10	30		ACEERN
CON(C)c1ccc(C#N)nn1	306933706	573821762	/nfs/dbraw/zinc/82/17/62/573821762.db2.gz	FZNITVQWLNKQKG-UHFFFAOYSA-N	0	0	164.168	0.346	10	30		ACEERN
CCC[C@H](C#N)NC(=O)NC	125181730	573821933	/nfs/dbraw/zinc/82/19/33/573821933.db2.gz	BRIQSZXQHMWJQS-ZCFIWIBFSA-N	0	0	155.201	0.608	10	30		ACEERN
N#C[C@H](N)c1nc2cc[nH]cc-2n1	259622644	573821943	/nfs/dbraw/zinc/82/19/43/573821943.db2.gz	HXIZNVMMHUXHFG-YFKPBYRVSA-N	0	0	173.179	0.481	10	30		ACEERN
CCC1C(=O)NC(=O)NC1=CC#N	259622578	573822091	/nfs/dbraw/zinc/82/20/91/573822091.db2.gz	GVWWQKYRVYLJCO-UHFFFAOYSA-N	0	0	179.179	0.516	10	30		ACEERN
CNC(=O)N[C@@H](C#N)C1CC1	125190008	573822129	/nfs/dbraw/zinc/82/21/29/573822129.db2.gz	FMWOFEQGJWGBGX-LURJTMIESA-N	0	0	153.185	0.218	10	30		ACEERN
C[C@@H](C#N)NCC1(C)COC1	87197538	573824322	/nfs/dbraw/zinc/82/43/22/573824322.db2.gz	KRMRHCIWTNLTNJ-ZETCQYMHSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@]12CC[C@H](C=O)[C@@]1(O)CCC2=O	238525068	573824173	/nfs/dbraw/zinc/82/41/73/573824173.db2.gz	HZDVMOCKUWFAQJ-QNSHHTMESA-N	0	0	182.219	0.696	10	30		ACEERN
CCn1cc(OCC=O)cn1	258515112	573823931	/nfs/dbraw/zinc/82/39/31/573823931.db2.gz	MWFWAIHNXGIDOG-UHFFFAOYSA-N	0	0	154.169	0.481	10	30		ACEERN
CCN1C(=O)CCCN1CC=O	258431503	573823986	/nfs/dbraw/zinc/82/39/86/573823986.db2.gz	CZJRKXCMCAWTDQ-UHFFFAOYSA-N	0	0	170.212	0.045	10	30		ACEERN
O=C[C@@H]1CCCS(=O)(=O)C1	84324945	573824072	/nfs/dbraw/zinc/82/40/72/573824072.db2.gz	BIEHGZVTPHXBPM-LURJTMIESA-N	0	0	162.210	0.010	10	30		ACEERN
CC(=O)c1cc(C#N)ncc1N	306933096	573824238	/nfs/dbraw/zinc/82/42/38/573824238.db2.gz	FNABIAIYFWUDRT-UHFFFAOYSA-N	0	0	161.164	0.738	10	30		ACEERN
C#CC1(O)CCC(=O)CC1	84323150	573825212	/nfs/dbraw/zinc/82/52/12/573825212.db2.gz	FTQXRFNSCAKNOI-UHFFFAOYSA-N	0	0	138.166	0.494	10	30		ACEERN
CC(=O)[C@](C)(C#N)CC(C)(CO)CO	308754527	573827821	/nfs/dbraw/zinc/82/78/21/573827821.db2.gz	VSTUHHOZJTWWCS-JTQLQIEISA-N	0	0	199.250	0.486	10	30		ACEERN
Cc1ccc([C@H](O)[C@@H](N)C#N)o1	259573881	573828945	/nfs/dbraw/zinc/82/89/45/573828945.db2.gz	DODFFKKPVWYEFX-POYBYMJQSA-N	0	0	166.180	0.472	10	30		ACEERN
N#Cc1cccc2c(=O)[nH][nH]c12	258431413	573826921	/nfs/dbraw/zinc/82/69/21/573826921.db2.gz	CXVMXZVSQXCSKD-UHFFFAOYSA-N	0	0	159.148	0.728	10	30		ACEERN
O=CC#CC[C@@H]1CCS(=O)(=O)C1	258149211	573826931	/nfs/dbraw/zinc/82/69/31/573826931.db2.gz	KFXOCYDRORXKRM-MRVPVSSYSA-N	0	0	186.232	0.014	10	30		ACEERN
CC(C)[C@H]1CO[C@@H](C#N)CN1	87204927	573827736	/nfs/dbraw/zinc/82/77/36/573827736.db2.gz	BBUIHXYUZRMNPV-JGVFFNPUSA-N	0	0	154.213	0.523	10	30		ACEERN
CC(C)C[C@H](CO)N[C@@H](C)C#N	43515296	573827761	/nfs/dbraw/zinc/82/77/61/573827761.db2.gz	CDUMUDMABWFETQ-DTWKUNHWSA-N	0	0	170.256	0.895	10	30		ACEERN
CC(C)C[C@@H]1CO[C@@H](C#N)CN1	87204578	573827771	/nfs/dbraw/zinc/82/77/71/573827771.db2.gz	AQIUKTUJWMZNRH-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
CCCNC(=O)[C@H](C)N[C@@H](C)C#N	43515452	573827856	/nfs/dbraw/zinc/82/78/56/573827856.db2.gz	UZEBXGDYOPANDL-YUMQZZPRSA-N	0	0	183.255	0.403	10	30		ACEERN
CC[C@@H](C)NC(=O)CCN[C@H](C)C#N	43515114	573827941	/nfs/dbraw/zinc/82/79/41/573827941.db2.gz	GAQWHCRMBYVQET-RKDXNWHRSA-N	0	0	197.282	0.793	10	30		ACEERN
C=C(C(=O)[O-])C1CC[NH+](C)CC1	258149099	573827947	/nfs/dbraw/zinc/82/79/47/573827947.db2.gz	KFOHSELWABBUMS-UHFFFAOYSA-N	0	0	169.224	0.969	10	30		ACEERN
CC[C@H]1CO[C@H](C#N)CN1	87204503	573828025	/nfs/dbraw/zinc/82/80/25/573828025.db2.gz	PCGDCVVSNDRPLO-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
CCCNC(=O)[C@@H](C)N[C@@H](C)C#N	43515451	573828045	/nfs/dbraw/zinc/82/80/45/573828045.db2.gz	UZEBXGDYOPANDL-JGVFFNPUSA-N	0	0	183.255	0.403	10	30		ACEERN
Cc1cc[n+](CC(=O)[O-])cc1C	238527654	573828056	/nfs/dbraw/zinc/82/80/56/573828056.db2.gz	ZVWLUOPJIACCFX-UHFFFAOYSA-O	0	0	166.200	0.676	10	30		ACEERN
CC(C)[C@@H]1CO[C@@H](C#N)CN1	87204926	573828120	/nfs/dbraw/zinc/82/81/20/573828120.db2.gz	BBUIHXYUZRMNPV-YUMQZZPRSA-N	0	0	154.213	0.523	10	30		ACEERN
O=CCCN1OC2(CC2)CC1=O	258515235	573828135	/nfs/dbraw/zinc/82/81/35/573828135.db2.gz	LUUAFFQDKDJNCJ-UHFFFAOYSA-N	0	0	169.180	0.272	10	30		ACEERN
CC(C)C[C@@H](CO)N[C@@H](C)C#N	43515295	573828261	/nfs/dbraw/zinc/82/82/61/573828261.db2.gz	CDUMUDMABWFETQ-IUCAKERBSA-N	0	0	170.256	0.895	10	30		ACEERN
CC[C@@]1(C)CNC[C@H](C#N)O1	87204781	573828303	/nfs/dbraw/zinc/82/83/03/573828303.db2.gz	NXFOFQSQVWEFJY-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](O)CC[C@@]1(C#N)COCCC1=O	716805791	573829352	/nfs/dbraw/zinc/82/93/52/573829352.db2.gz	SCCZEJYZOYHALE-PSASIEDQSA-N	0	0	197.234	0.647	10	30		ACEERN
C=C(C)[C@H]([NH2+]C)[C@H](C)S(C)(=O)=O	131416223	573828398	/nfs/dbraw/zinc/82/83/98/573828398.db2.gz	FYHIXZZGYGPNDX-YUMQZZPRSA-N	0	0	191.296	0.584	10	30		ACEERN
N#CC[C@H]1CCOCC[C@H]1O	258431967	573828416	/nfs/dbraw/zinc/82/84/16/573828416.db2.gz	DBMMTUGNWKPCDA-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@H]1CNC2(CCCC2)CO1	87204604	573828421	/nfs/dbraw/zinc/82/84/21/573828421.db2.gz	UEJURKCRLBSXMT-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
C=C(C)[C@H]1CN[C@H]2OC(=O)C[C@H]21	238148840	573828644	/nfs/dbraw/zinc/82/86/44/573828644.db2.gz	URAFYSGYGFNVTR-OOZYFLPDSA-N	0	0	167.208	0.671	10	30		ACEERN
CC(C)[C@@H]1CO[C@H](C#N)CN1	87204921	573828681	/nfs/dbraw/zinc/82/86/81/573828681.db2.gz	BBUIHXYUZRMNPV-SFYZADRCSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@H](C#N)NCCn1ccnc1	43515367	573828709	/nfs/dbraw/zinc/82/87/09/573828709.db2.gz	AQJILYRCTZLNFS-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
C=C(C)[C@H](O)COC(C)=O	238141044	573828783	/nfs/dbraw/zinc/82/87/83/573828783.db2.gz	VTUWVOOXELAAOZ-SSDOTTSWSA-N	0	0	144.170	0.487	10	30		ACEERN
O=CCc1nc([C@H]2CCOC2)no1	258151134	573828809	/nfs/dbraw/zinc/82/88/09/573828809.db2.gz	WBJYKKYTVLQMFA-LURJTMIESA-N	0	0	182.179	0.315	10	30		ACEERN
N#C[C@H]1CNCC2(CCCC2)O1	87204815	573828830	/nfs/dbraw/zinc/82/88/30/573828830.db2.gz	MSBNPSKDYNSRNL-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
C#CCO[N-]C(=O)[C@@](C)([NH3+])CCC	308451035	573828834	/nfs/dbraw/zinc/82/88/34/573828834.db2.gz	DLOAXANMLFPRPA-VIFPVBQESA-N	0	0	184.239	0.185	10	30		ACEERN
O=CCc1nc([C@@H]2CCOC2)no1	258151138	573828857	/nfs/dbraw/zinc/82/88/57/573828857.db2.gz	WBJYKKYTVLQMFA-ZCFIWIBFSA-N	0	0	182.179	0.315	10	30		ACEERN
COc1ncnc(CC#N)c1[N+](=O)[O-]	87220541	573828880	/nfs/dbraw/zinc/82/88/80/573828880.db2.gz	FIRNDZIXBGNINJ-UHFFFAOYSA-N	0	0	194.150	0.459	10	30		ACEERN
C/C=N/[S@](C)=O	220118091	573829073	/nfs/dbraw/zinc/82/90/73/573829073.db2.gz	MFDJHEAZUHDERT-YUDCMIJISA-N	0	0	105.162	0.371	10	30		ACEERN
CC[C@H](C)NC(=O)CCN[C@H](C)C#N	43515115	573829093	/nfs/dbraw/zinc/82/90/93/573829093.db2.gz	GAQWHCRMBYVQET-DTWKUNHWSA-N	0	0	197.282	0.793	10	30		ACEERN
CCCNC(=O)[C@@H](C)N[C@H](C)C#N	43515453	573829099	/nfs/dbraw/zinc/82/90/99/573829099.db2.gz	UZEBXGDYOPANDL-HTQZYQBOSA-N	0	0	183.255	0.403	10	30		ACEERN
C=C(C)[C@H]([NH2+]C)[C@@H](C)S(C)(=O)=O	131416465	573829223	/nfs/dbraw/zinc/82/92/23/573829223.db2.gz	FYHIXZZGYGPNDX-SFYZADRCSA-N	0	0	191.296	0.584	10	30		ACEERN
Cn1c(N=[N+]=[N-])nc(CO)c1CO	238532656	573834480	/nfs/dbraw/zinc/83/44/80/573834480.db2.gz	LYOSPRIFIIGDRG-UHFFFAOYSA-N	0	0	183.171	0.347	10	30		ACEERN
O=C[C@H]1CS(=O)(=O)c2ccccc21	258142111	573833318	/nfs/dbraw/zinc/83/33/18/573833318.db2.gz	KVRYITWMVVWYMC-ZETCQYMHSA-N	0	0	196.227	0.756	10	30		ACEERN
O=C[C@@H]1CS(=O)(=O)c2ccccc21	258142110	573832636	/nfs/dbraw/zinc/83/26/36/573832636.db2.gz	KVRYITWMVVWYMC-SSDOTTSWSA-N	0	0	196.227	0.756	10	30		ACEERN
CC[C@@H](OCC1CC1)/C(N)=N/O	43541172	573832701	/nfs/dbraw/zinc/83/27/01/573832701.db2.gz	DPIGWOJXNBGARS-SSDOTTSWSA-N	0	0	172.228	0.938	10	30		ACEERN
CCCNC(=O)[C@@H](C)N[C@H](C#N)CC	43541131	573832747	/nfs/dbraw/zinc/83/27/47/573832747.db2.gz	FMGVQOPQJLEXED-BDAKNGLRSA-N	0	0	197.282	0.793	10	30		ACEERN
C#CC(=O)[C@@]1(C)CCCO1	87226750	573832764	/nfs/dbraw/zinc/83/27/64/573832764.db2.gz	SIMMPGHYCGZPFI-MRVPVSSYSA-N	0	0	138.166	0.758	10	30		ACEERN
CC[C@@H](C#N)NCCn1cccn1	43540943	573832801	/nfs/dbraw/zinc/83/28/01/573832801.db2.gz	GYJCPVOKQWKKOQ-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
Cn1ncc2c1NC(=O)N(CC#N)C2	238532705	573832928	/nfs/dbraw/zinc/83/29/28/573832928.db2.gz	PGXVGURHNVMEBY-UHFFFAOYSA-N	0	0	191.194	0.291	10	30		ACEERN
CCCN(CC(=O)N(C)C)[C@@H](C)C#N	43522253	573833003	/nfs/dbraw/zinc/83/30/03/573833003.db2.gz	FWLWYWJERYGZJP-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
C#CCN(CC1CCOCC1)OC	308451027	573833008	/nfs/dbraw/zinc/83/30/08/573833008.db2.gz	DKZHUFWVRATDGF-UHFFFAOYSA-N	0	0	183.251	0.910	10	30		ACEERN
C[C@@]12C=C[C@@H](O1)[C@@H](C=O)C2	238532048	573833414	/nfs/dbraw/zinc/83/34/14/573833414.db2.gz	DPGWAWGFRNGQOQ-PRJMDXOYSA-N	0	0	138.166	0.919	10	30		ACEERN
CC[C@H](C#N)NC[C@H]1COCCO1	43540655	573833508	/nfs/dbraw/zinc/83/35/08/573833508.db2.gz	JLVPGZVWRWGZHV-BDAKNGLRSA-N	0	0	184.239	0.294	10	30		ACEERN
C[C@H](C#N)N[C@H](C)CN1CCOCC1	43515480	573833528	/nfs/dbraw/zinc/83/35/28/573833528.db2.gz	APZALTCKGZCFOO-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
C/C=N/[S@@](C)=O	220118153	573833548	/nfs/dbraw/zinc/83/35/48/573833548.db2.gz	MFDJHEAZUHDERT-FCJGRKLLSA-N	0	0	105.162	0.371	10	30		ACEERN
Cn1ncc2c1[C@@H](C=O)C[C@H]2C=O	238533051	573833591	/nfs/dbraw/zinc/83/35/91/573833591.db2.gz	AABSVTCLAUXRBV-NKWVEPMBSA-N	0	0	178.191	0.389	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)C(=O)OC	43541165	573833706	/nfs/dbraw/zinc/83/37/06/573833706.db2.gz	UQMKXOKSESOHSI-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
C=C(C)[C@H](O)CC=O	238140500	573833747	/nfs/dbraw/zinc/83/37/47/573833747.db2.gz	NBUQBIONCOIUFZ-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
CCCCN(CC(N)=O)[C@H](C)C#N	43522383	573833817	/nfs/dbraw/zinc/83/38/17/573833817.db2.gz	OCDNJCWPNXDCGO-MRVPVSSYSA-N	0	0	183.255	0.486	10	30		ACEERN
N#Cc1cccc2cc(=O)[nH]n12	259573543	573833899	/nfs/dbraw/zinc/83/38/99/573833899.db2.gz	JLCQMZKUIFGDKB-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
CC(C)(C#CC=O)C=O	238155358	573833928	/nfs/dbraw/zinc/83/39/28/573833928.db2.gz	NCRNWCUEFILRPJ-UHFFFAOYSA-N	0	0	124.139	0.414	10	30		ACEERN
CCCN(CC(=O)NC)[C@H](C)C#N	43522241	573833932	/nfs/dbraw/zinc/83/39/32/573833932.db2.gz	BTIDPACHQFOFHI-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)CO/C(N)=N/O	238149550	573833948	/nfs/dbraw/zinc/83/39/48/573833948.db2.gz	PDEWEBIVKLLGOC-UHFFFAOYSA-N	0	0	132.163	0.363	10	30		ACEERN
CC[C@H](C#N)NCc1cnn(C)c1	43540890	573834018	/nfs/dbraw/zinc/83/40/18/573834018.db2.gz	LBBYUORWCBDUEX-SECBINFHSA-N	0	0	178.239	0.812	10	30		ACEERN
CC(C)NC(=O)CN[C@H](C)C#N	43514930	573834434	/nfs/dbraw/zinc/83/44/34/573834434.db2.gz	KKIOYSVFZYCGOE-SSDOTTSWSA-N	0	0	169.228	0.013	10	30		ACEERN
CC[C@H](C#N)NC[C@@H]1COCCO1	43540653	573834020	/nfs/dbraw/zinc/83/40/20/573834020.db2.gz	JLVPGZVWRWGZHV-RKDXNWHRSA-N	0	0	184.239	0.294	10	30		ACEERN
C#CC[C@H](O)[C@H]1C[C@@H]1OCC	689892794	573834047	/nfs/dbraw/zinc/83/40/47/573834047.db2.gz	OZOQGPVFXJZNID-VGMNWLOBSA-N	0	0	154.209	0.796	10	30		ACEERN
C#C[C@@H](O)CC[C@@H](O)C(=C)C	238140965	573834115	/nfs/dbraw/zinc/83/41/15/573834115.db2.gz	XCMUATSFAPYLRX-RKDXNWHRSA-N	0	0	154.209	0.698	10	30		ACEERN
C[C@H](C#N)NCCCC(=O)[O-]	43518098	573834169	/nfs/dbraw/zinc/83/41/69/573834169.db2.gz	CSMAADQEPSYXCX-ZCFIWIBFSA-N	0	0	156.185	0.353	10	30		ACEERN
Cc1cc2c(cc1[C@H](N)C=O)OCO2	259573578	573834247	/nfs/dbraw/zinc/83/42/47/573834247.db2.gz	YSSXXNFZMRVLTJ-MRVPVSSYSA-N	0	0	193.202	0.922	10	30		ACEERN
CNC[C@@H](C#N)c1ccccn1	258516690	573834371	/nfs/dbraw/zinc/83/43/71/573834371.db2.gz	FYJGTOUNEQOCLU-MRVPVSSYSA-N	0	0	161.208	0.908	10	30		ACEERN
CC(C)OC(=O)CNCCC#N	308764043	573836073	/nfs/dbraw/zinc/83/60/73/573836073.db2.gz	CWLDTJJZEJBVSZ-UHFFFAOYSA-N	0	0	170.212	0.441	10	30		ACEERN
CC/C(C)=N/C(N)=O	101014879	573837310	/nfs/dbraw/zinc/83/73/10/573837310.db2.gz	BHLDPTXLHNUHSC-QPJJXVBHSA-N	0	0	114.148	0.936	10	30		ACEERN
CC(C)Nc1c(NC(C)C)c(=O)c1=O	238156054	573836153	/nfs/dbraw/zinc/83/61/53/573836153.db2.gz	VLGCYKIWPBDJBA-BGUMDMQLSA-N	0	0	196.250	0.354	10	30		ACEERN
CC(C)NC(=O)CN[C@@H](C)C#N	43514929	573836226	/nfs/dbraw/zinc/83/62/26/573836226.db2.gz	KKIOYSVFZYCGOE-ZETCQYMHSA-N	0	0	169.228	0.013	10	30		ACEERN
C=CC(C)(C)c1c(N)[nH]c(N)nc1=O	238154789	573836259	/nfs/dbraw/zinc/83/62/59/573836259.db2.gz	ZVIGGKJKXMWFED-UHFFFAOYSA-N	0	0	194.238	0.810	10	30		ACEERN
C#CC[C@H](O)[C@H]1C[C@H]1OCC	689892787	573836322	/nfs/dbraw/zinc/83/63/22/573836322.db2.gz	OZOQGPVFXJZNID-HRDYMLBCSA-N	0	0	154.209	0.796	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)C(=O)N(C)C	43540998	573836344	/nfs/dbraw/zinc/83/63/44/573836344.db2.gz	ZUKVKNROTMJDGF-JGVFFNPUSA-N	0	0	183.255	0.355	10	30		ACEERN
C[C@H](C#N)SCC[C@H]([NH3+])C(=O)[O-]	43516328	573836353	/nfs/dbraw/zinc/83/63/53/573836353.db2.gz	RCPIFMTVZRBMKG-RITPCOANSA-N	0	0	188.252	0.434	10	30		ACEERN
CNC[C@H](C#N)c1ccccn1	258516692	573836450	/nfs/dbraw/zinc/83/64/50/573836450.db2.gz	FYJGTOUNEQOCLU-QMMMGPOBSA-N	0	0	161.208	0.908	10	30		ACEERN
C=C(CC)C[C@H](NN)c1cn(C)nn1	308449475	573836509	/nfs/dbraw/zinc/83/65/09/573836509.db2.gz	BSMPSNIXKRMNOA-QMMMGPOBSA-N	0	0	195.270	0.676	10	30		ACEERN
CCCNC(=O)[C@@H](C)N[C@@H](C#N)CC	43541133	573836545	/nfs/dbraw/zinc/83/65/45/573836545.db2.gz	FMGVQOPQJLEXED-RKDXNWHRSA-N	0	0	197.282	0.793	10	30		ACEERN
CC(=O)Cn1ncnc1N=[N+]=[N-]	238140503	573836619	/nfs/dbraw/zinc/83/66/19/573836619.db2.gz	KUPOYCRVMAONGN-UHFFFAOYSA-N	0	0	166.144	0.809	10	30		ACEERN
O=C[C@H]1C=C[C@H](C=O)C1	100953526	573836796	/nfs/dbraw/zinc/83/67/96/573836796.db2.gz	XVBGJDWIFKGRJQ-BQBZGAKWSA-N	0	0	124.139	0.577	10	30		ACEERN
CC[C@H](C#N)NC(C)(C)C(N)=O	43540832	573836845	/nfs/dbraw/zinc/83/68/45/573836845.db2.gz	SSJOGAKLIXJJNP-ZCFIWIBFSA-N	0	0	169.228	0.142	10	30		ACEERN
CCCNC(=O)[C@H](C)N[C@H](C#N)CC	43541132	573836851	/nfs/dbraw/zinc/83/68/51/573836851.db2.gz	FMGVQOPQJLEXED-IUCAKERBSA-N	0	0	197.282	0.793	10	30		ACEERN
COC[C@@H](C)C(C)=NNCCCO	308448101	573836887	/nfs/dbraw/zinc/83/68/87/573836887.db2.gz	CEGXGFMWWDBGTP-MRVPVSSYSA-N	0	0	188.271	0.617	10	30		ACEERN
CC(=O)C=C1N[C@H](CC(C)C)C(=O)O1	238155431	573837003	/nfs/dbraw/zinc/83/70/03/573837003.db2.gz	YYBFTVNEQJWMCS-CBVZUMJXSA-N	0	0	197.234	0.978	10	30		ACEERN
Cc1cnc(N=[N+]=[N-])n2nnnc12	238532210	573837025	/nfs/dbraw/zinc/83/70/25/573837025.db2.gz	PRZYVVNVPQVWQY-UHFFFAOYSA-N	0	0	176.143	0.770	10	30		ACEERN
O=CC(C=O)=NNc1ccc(F)cc1	238532543	573837029	/nfs/dbraw/zinc/83/70/29/573837029.db2.gz	ZJZCUBMDQXUPTG-UHFFFAOYSA-N	0	0	194.165	0.991	10	30		ACEERN
N[C@@H](C=O)c1ccc2c(c1)CC(=O)N2	259573586	573837189	/nfs/dbraw/zinc/83/71/89/573837189.db2.gz	YSVUVIHKGWHFMB-QMMMGPOBSA-N	0	0	190.202	0.380	10	30		ACEERN
CC(=O)OC[C@@H]1CC=CC1=O	238154819	573837198	/nfs/dbraw/zinc/83/71/98/573837198.db2.gz	HZTYUNXBXNRNFS-ZETCQYMHSA-N	0	0	154.165	0.695	10	30		ACEERN
CC=C(CC)C(=O)Cc1nnn(C)n1	308451211	573837238	/nfs/dbraw/zinc/83/72/38/573837238.db2.gz	RYRXVRMSGOLVLU-DAXSKMNVSA-N	0	0	194.238	0.678	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)COC	43539127	573839735	/nfs/dbraw/zinc/83/97/35/573839735.db2.gz	LIVNFXKAWUPYMA-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@@H](C#N)NCCC(=O)OC	43540430	573842562	/nfs/dbraw/zinc/84/25/62/573842562.db2.gz	MRNLCDVQAJWAMC-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
C=CC(=O)[C@H](O)CCC	100953742	573838116	/nfs/dbraw/zinc/83/81/16/573838116.db2.gz	UNYQYFQTANEYOM-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)C(=O)CO	100991682	573838205	/nfs/dbraw/zinc/83/82/05/573838205.db2.gz	LSMLKPXBSFFBNR-UHFFFAOYSA-N	0	0	100.117	0.124	10	30		ACEERN
COCCNN=C(C)CCCCO	308448702	573838207	/nfs/dbraw/zinc/83/82/07/573838207.db2.gz	CLJVFTSDMFKYGG-UHFFFAOYSA-N	0	0	188.271	0.761	10	30		ACEERN
CC[C@H](C#N)NCCCC(N)=O	43540287	573838302	/nfs/dbraw/zinc/83/83/02/573838302.db2.gz	HAFZTQGHXYBANK-SSDOTTSWSA-N	0	0	169.228	0.144	10	30		ACEERN
O=C1C=CCCC1=O	101034603	573838367	/nfs/dbraw/zinc/83/83/67/573838367.db2.gz	IBTDNBUTNOKAQD-UHFFFAOYSA-N	0	0	110.112	0.475	10	30		ACEERN
C=C1C[C@H]2C(=O)NC(=O)N[C@]12C	238533950	573839351	/nfs/dbraw/zinc/83/93/51/573839351.db2.gz	USQIVZGGFCWCLB-YLWLKBPMSA-N	0	0	166.180	0.161	10	30		ACEERN
CC[C@H](C#N)NCCNC(C)=O	43540075	573839354	/nfs/dbraw/zinc/83/93/54/573839354.db2.gz	KYLDYTNDVAXTBL-MRVPVSSYSA-N	0	0	169.228	0.014	10	30		ACEERN
C=C[C@H](CO)Nc1cncc(OC)n1	308757687	573839452	/nfs/dbraw/zinc/83/94/52/573839452.db2.gz	WXGVDUOAPLOEQT-SSDOTTSWSA-N	0	0	195.222	0.444	10	30		ACEERN
C=C(C)C1=C(CO)C(=O)C=CC1=O	238156285	573839492	/nfs/dbraw/zinc/83/94/92/573839492.db2.gz	CXKYRAWFHNJEPJ-UHFFFAOYSA-N	0	0	178.187	0.559	10	30		ACEERN
COCCCN1CC[C@H](C#N)OC1=O	259208757	573839585	/nfs/dbraw/zinc/83/95/85/573839585.db2.gz	GANZBHXTQPBRRD-MRVPVSSYSA-N	0	0	198.222	0.757	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(=O)N[C@]12C	238533970	573839777	/nfs/dbraw/zinc/83/97/77/573839777.db2.gz	USQIVZGGFCWCLB-SVGQVSJJSA-N	0	0	166.180	0.161	10	30		ACEERN
C#CCC(C)(C)C[C@@H](O)CO	238158352	573840682	/nfs/dbraw/zinc/84/06/82/573840682.db2.gz	BNDNFFKOQQGLMC-MRVPVSSYSA-N	0	0	156.225	0.779	10	30		ACEERN
CCn1ncc(CS)c1N	257887375	573840766	/nfs/dbraw/zinc/84/07/66/573840766.db2.gz	IHJSHVZCXSWDTH-UHFFFAOYSA-N	0	0	157.242	0.915	10	30		ACEERN
CC(C)C[C@H]1O[C@H]1C=O	238156858	573840979	/nfs/dbraw/zinc/84/09/79/573840979.db2.gz	XAAMQNSLMJCNOO-RQJHMYQMSA-N	0	0	128.171	0.999	10	30		ACEERN
CCCNC(=O)CN[C@H](C#N)CC	43540130	573841080	/nfs/dbraw/zinc/84/10/80/573841080.db2.gz	XZMKGQKDOCEVCV-QMMMGPOBSA-N	0	0	183.255	0.404	10	30		ACEERN
CC(C)[C@@H]1CN=C(NC#N)O1	238156774	573841085	/nfs/dbraw/zinc/84/10/85/573841085.db2.gz	USMDMSKMILUGQZ-LURJTMIESA-N	0	0	153.185	0.468	10	30		ACEERN
CC[C@@H](C#N)N[C@](C)(C(N)=O)C(C)C	308449962	573841347	/nfs/dbraw/zinc/84/13/47/573841347.db2.gz	CBACLTIIOGATGL-WPRPVWTQSA-N	0	0	197.282	0.778	10	30		ACEERN
COCCCN1CC[C@@H](C#N)OC1=O	259208760	573841362	/nfs/dbraw/zinc/84/13/62/573841362.db2.gz	GANZBHXTQPBRRD-QMMMGPOBSA-N	0	0	198.222	0.757	10	30		ACEERN
CCNC(=O)/N=C1/SCCN1C	101105676	573841366	/nfs/dbraw/zinc/84/13/66/573841366.db2.gz	MIDJYCDZEYLUAF-VQHVLOKHSA-N	0	0	187.268	0.751	10	30		ACEERN
CC[C@H](C#N)NCCCOC	43539691	573841423	/nfs/dbraw/zinc/84/14/23/573841423.db2.gz	ZIOJDUYJUWBTPG-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
C#CCONCCCOCC	393593265	573841426	/nfs/dbraw/zinc/84/14/26/573841426.db2.gz	SFKICQJVAXPQTN-UHFFFAOYSA-N	0	0	157.213	0.567	10	30		ACEERN
CCN(CC(F)F)C(=O)C=NOC	308450562	573841498	/nfs/dbraw/zinc/84/14/98/573841498.db2.gz	DIIMRLMTHBQYMV-UHFFFAOYSA-N	0	0	194.181	0.732	10	30		ACEERN
CC[C@@H](C#N)N[C@@](C)(C(N)=O)C(C)C	308449961	573842539	/nfs/dbraw/zinc/84/25/39/573842539.db2.gz	CBACLTIIOGATGL-WCBMZHEXSA-N	0	0	197.282	0.778	10	30		ACEERN
CCC/C=N/C(N)=O	101116906	573842559	/nfs/dbraw/zinc/84/25/59/573842559.db2.gz	KQJBVEVFNWGXMF-QPJJXVBHSA-N	0	0	114.148	0.936	10	30		ACEERN
CC#CCN[C@H]1COC[C@H]1F	585297355	573842739	/nfs/dbraw/zinc/84/27/39/573842739.db2.gz	BGUNKIFDTIJITQ-SFYZADRCSA-N	0	0	157.188	0.336	10	30		ACEERN
CC[C@@H](C#N)NCC(=O)NC1CC1	43540144	573842789	/nfs/dbraw/zinc/84/27/89/573842789.db2.gz	QEYHCUGGPASMEK-ZETCQYMHSA-N	0	0	181.239	0.157	10	30		ACEERN
CC(C)(C=O)[C@H](O)[C@H]1CCCO1	238156920	573842796	/nfs/dbraw/zinc/84/27/96/573842796.db2.gz	VQDYJFICRKVWIU-HTQZYQBOSA-N	0	0	172.224	0.751	10	30		ACEERN
COC(=O)c1cncnc1CC#N	259573915	573842818	/nfs/dbraw/zinc/84/28/18/573842818.db2.gz	DOUVACONPVIMRH-UHFFFAOYSA-N	0	0	177.163	0.329	10	30		ACEERN
CC[C@H](C#N)NCCN1CCOCC1	43539297	573842842	/nfs/dbraw/zinc/84/28/42/573842842.db2.gz	ABMMAEQLGWIWKG-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CC(C)NC(=S)NCCS	238158908	573842904	/nfs/dbraw/zinc/84/29/04/573842904.db2.gz	AJBGGYYMBVQQSR-UHFFFAOYSA-N	0	0	178.326	0.789	10	30		ACEERN
C=C[C@@H](CO)Nc1cncc(OC)n1	308757696	573843200	/nfs/dbraw/zinc/84/32/00/573843200.db2.gz	WXGVDUOAPLOEQT-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
CC#CCN[C@@H]1COC[C@@H]1F	585297354	573843202	/nfs/dbraw/zinc/84/32/02/573843202.db2.gz	BGUNKIFDTIJITQ-JGVFFNPUSA-N	0	0	157.188	0.336	10	30		ACEERN
O=C[C@@]1(F)CCCS(=O)(=O)C1	257887311	573843287	/nfs/dbraw/zinc/84/32/87/573843287.db2.gz	MVQLNACUPVACBZ-LURJTMIESA-N	0	0	180.200	0.102	10	30		ACEERN
C=C1C(=O)[C@]2(C)O[C@]2(C)[C@@H]1CO	238536605	573843339	/nfs/dbraw/zinc/84/33/39/573843339.db2.gz	TXWZPCBJGVQEFR-VDAHYXPESA-N	0	0	168.192	0.281	10	30		ACEERN
Cn1c(N)ccc1C(=O)NCCC#N	238536470	573843368	/nfs/dbraw/zinc/84/33/68/573843368.db2.gz	SJQAXVPUQIYMMF-UHFFFAOYSA-N	0	0	192.222	0.251	10	30		ACEERN
CC[C@@H](C#N)N(C)CCOC	43556533	573843469	/nfs/dbraw/zinc/84/34/69/573843469.db2.gz	VMFQXEDJVQCBRP-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
CC[C@H](C#N)N[C@@](C)(C(N)=O)C(C)C	308449957	573843500	/nfs/dbraw/zinc/84/35/00/573843500.db2.gz	CBACLTIIOGATGL-PSASIEDQSA-N	0	0	197.282	0.778	10	30		ACEERN
CC[C@@H](C#N)S(=O)(=O)CCOC	43557746	573843516	/nfs/dbraw/zinc/84/35/16/573843516.db2.gz	JEHFJPHIWOBJDP-ZETCQYMHSA-N	0	0	191.252	0.350	10	30		ACEERN
CC[C@@H](C#N)N(CC(N)=O)CC(C)C	43556803	573843564	/nfs/dbraw/zinc/84/35/64/573843564.db2.gz	YKBIDYOHFRUCPF-VIFPVBQESA-N	0	0	197.282	0.732	10	30		ACEERN
CC[C@]1(C)CC(=O)N(CC=O)N1	258516908	573843600	/nfs/dbraw/zinc/84/36/00/573843600.db2.gz	LWCYACREEXSIMZ-MRVPVSSYSA-N	0	0	170.212	0.091	10	30		ACEERN
C#CCONCCc1ccnn1C	308450558	573843647	/nfs/dbraw/zinc/84/36/47/573843647.db2.gz	DIFXKMFFEZHZQN-UHFFFAOYSA-N	0	0	179.223	0.117	10	30		ACEERN
N#C[C@H]1CS(=O)(=O)CC1(F)F	259623206	573843752	/nfs/dbraw/zinc/84/37/52/573843752.db2.gz	GIWVPFKPYJJBAD-BYPYZUCNSA-N	0	0	181.163	0.190	10	30		ACEERN
CC[C@@H](C#N)N(CCO)C1CC1	43556730	573843773	/nfs/dbraw/zinc/84/37/73/573843773.db2.gz	RUJUHNFZVLGIMO-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
N#C[C@@H]1CS(=O)(=O)CC1(F)F	259623230	573843883	/nfs/dbraw/zinc/84/38/83/573843883.db2.gz	GIWVPFKPYJJBAD-SCSAIBSYSA-N	0	0	181.163	0.190	10	30		ACEERN
CC[C@@H]1CC(=O)N(CC=O)C1	87232096	573844783	/nfs/dbraw/zinc/84/47/83/573844783.db2.gz	NOPQILOROKZGSJ-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
CCNC(=O)CN(C)[C@H](C#N)CC	43556649	573844786	/nfs/dbraw/zinc/84/47/86/573844786.db2.gz	UGGKLSHXMLJNIK-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
C=C(C)c1cnnn1CCO	238159989	573844800	/nfs/dbraw/zinc/84/48/00/573844800.db2.gz	BNLTXNYOWINMFD-UHFFFAOYSA-N	0	0	153.185	0.304	10	30		ACEERN
C=Nc1c(N)n(C)c(=S)[nH]c1=O	238535912	573844803	/nfs/dbraw/zinc/84/48/03/573844803.db2.gz	XYLMVTRZSILVBG-UHFFFAOYSA-N	0	0	184.224	0.357	10	30		ACEERN
O=CCO[C@@H](C=O)C(F)F	238537362	573844915	/nfs/dbraw/zinc/84/49/15/573844915.db2.gz	CQFDIUKMAAAKPU-BYPYZUCNSA-N	0	0	152.096	0.035	10	30		ACEERN
CC(C)(C)C1=CC(=O)C[C@H](O)[C@@H]1O	198613873	573844951	/nfs/dbraw/zinc/84/49/51/573844951.db2.gz	CHZLKWUIOUWOFQ-DTWKUNHWSA-N	0	0	184.235	0.654	10	30		ACEERN
CC[C@H](C#N)N(C)CC(=O)N(C)C	43556296	573844994	/nfs/dbraw/zinc/84/49/94/573844994.db2.gz	AODJCPROMHXLID-MRVPVSSYSA-N	0	0	183.255	0.309	10	30		ACEERN
CC[C@H](C#N)N(CC)CCO	43556414	573845001	/nfs/dbraw/zinc/84/50/01/573845001.db2.gz	NWRDKZIXRFDDKY-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
CCNC(=O)CN(CC)[C@@H](C#N)CC	43556664	573845007	/nfs/dbraw/zinc/84/50/07/573845007.db2.gz	YROBUCXSEXSPND-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CC(C)[C@@H](CO)/N=C/c1nccn1C	308452147	573845130	/nfs/dbraw/zinc/84/51/30/573845130.db2.gz	SPGBTLOSFKFBOV-TZZQWBKVSA-N	0	0	195.266	0.856	10	30		ACEERN
CC(C)[C@@H](CO)/N=C\c1nccn1C	308452146	573845190	/nfs/dbraw/zinc/84/51/90/573845190.db2.gz	SPGBTLOSFKFBOV-DKBJHAQFSA-N	0	0	195.266	0.856	10	30		ACEERN
CCCCN(CC(N)=O)[C@H](C#N)CC	43556799	573845195	/nfs/dbraw/zinc/84/51/95/573845195.db2.gz	GRLXSCDZWNFPIZ-VIFPVBQESA-N	0	0	197.282	0.876	10	30		ACEERN
CCCCN(CC(N)=O)[C@@H](C#N)CC	43556801	573845258	/nfs/dbraw/zinc/84/52/58/573845258.db2.gz	GRLXSCDZWNFPIZ-SECBINFHSA-N	0	0	197.282	0.876	10	30		ACEERN
N#C[C@@H](N)Cc1ccc[nH]1	258970885	573845259	/nfs/dbraw/zinc/84/52/59/573845259.db2.gz	DAXMYBBGINVZKU-LURJTMIESA-N	0	0	135.170	0.408	10	30		ACEERN
CC[C@@H](C#N)N(C)CC(=O)N(C)C	43556294	573845340	/nfs/dbraw/zinc/84/53/40/573845340.db2.gz	AODJCPROMHXLID-QMMMGPOBSA-N	0	0	183.255	0.309	10	30		ACEERN
CCN(C[C@H](C)C#N)c1n[nH]c(N)n1	308452827	573845428	/nfs/dbraw/zinc/84/54/28/573845428.db2.gz	AKDXZPRHRMMLKZ-ZCFIWIBFSA-N	0	0	194.242	0.373	10	30		ACEERN
CC[C@H](C#N)S(=O)(=O)CCOC	43557748	573845433	/nfs/dbraw/zinc/84/54/33/573845433.db2.gz	JEHFJPHIWOBJDP-SSDOTTSWSA-N	0	0	191.252	0.350	10	30		ACEERN
O=C[C@H](F)[C@H]1CCCOC1	258443108	573845465	/nfs/dbraw/zinc/84/54/65/573845465.db2.gz	FDZIXWYYUKSIOC-BQBZGAKWSA-N	0	0	146.161	0.950	10	30		ACEERN
C=C(CO)[C@H]1CCCCS1(=O)=O	258158781	573845541	/nfs/dbraw/zinc/84/55/41/573845541.db2.gz	KVVOMHOZNYIVAB-MRVPVSSYSA-N	0	0	190.264	0.502	10	30		ACEERN
CC[C@H](C#N)N(CCO)C(C)C	43556728	573845560	/nfs/dbraw/zinc/84/55/60/573845560.db2.gz	LCLPBHHNQRJDBN-SECBINFHSA-N	0	0	170.256	0.991	10	30		ACEERN
C=CCOc1ncc(C)c(N)n1	238536515	573845613	/nfs/dbraw/zinc/84/56/13/573845613.db2.gz	DZHLNPJUIJMARE-UHFFFAOYSA-N	0	0	165.196	0.932	10	30		ACEERN
CC[C@H](C#N)N(CC(N)=O)C(C)C	43556724	573848771	/nfs/dbraw/zinc/84/87/71/573848771.db2.gz	CTASAIFPOFKTKD-MRVPVSSYSA-N	0	0	183.255	0.484	10	30		ACEERN
C=C1C(=O)O[C@@H]2CCC(=O)[C@@]12C	238537465	573847967	/nfs/dbraw/zinc/84/79/67/573847967.db2.gz	FZQOWMJNCXNMGH-VXNVDRBHSA-N	0	0	166.176	0.837	10	30		ACEERN
CCNC(=O)CN(C)[C@@H](C#N)CC	43556651	573847981	/nfs/dbraw/zinc/84/79/81/573847981.db2.gz	UGGKLSHXMLJNIK-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
O=C[C@@H](F)[C@H]1CCCOC1	258443113	573848550	/nfs/dbraw/zinc/84/85/50/573848550.db2.gz	FDZIXWYYUKSIOC-NKWVEPMBSA-N	0	0	146.161	0.950	10	30		ACEERN
CCCNC(=O)CN(C)[C@H](C#N)CC	43556632	573848136	/nfs/dbraw/zinc/84/81/36/573848136.db2.gz	YOKXZTAMEPCTGD-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]([NH3+])[C@H](C)CC	308451931	573848198	/nfs/dbraw/zinc/84/81/98/573848198.db2.gz	DTWOICQNWKLZBM-HTQZYQBOSA-N	0	0	184.239	0.041	10	30		ACEERN
CC[C@H](C#N)N(CC)CC(=O)NC	43556625	573848249	/nfs/dbraw/zinc/84/82/49/573848249.db2.gz	RUAKVPGKKGBQMF-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCCN(CC(=O)NC)[C@H](C#N)CC	43556680	573848256	/nfs/dbraw/zinc/84/82/56/573848256.db2.gz	CCORUQXZXIDWAR-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
C[N@@H+]1CC[C@@H](CC#CC(=O)[O-])C1	258161256	573848321	/nfs/dbraw/zinc/84/83/21/573848321.db2.gz	KWWKFMMEBZBSMH-MRVPVSSYSA-N	0	0	167.208	0.416	10	30		ACEERN
CC[C@@H](C#N)SC[C@H]([NH3+])C(=O)[O-]	43542894	573848345	/nfs/dbraw/zinc/84/83/45/573848345.db2.gz	REROWMXBVKIBOS-WDSKDSINSA-N	0	0	188.252	0.434	10	30		ACEERN
CC[C@H](C#N)N(C)CC(=O)NC(C)C	43556780	573848348	/nfs/dbraw/zinc/84/83/48/573848348.db2.gz	WRKKSZGJRBGFHW-SECBINFHSA-N	0	0	197.282	0.745	10	30		ACEERN
Cc1nn2c(c1C#N)NC(=O)CC2	238537605	573848355	/nfs/dbraw/zinc/84/83/55/573848355.db2.gz	BNGSNZFPCQKJBZ-UHFFFAOYSA-N	0	0	176.179	0.405	10	30		ACEERN
C=C(C)[C@](C)(O)CCO	238152972	573848413	/nfs/dbraw/zinc/84/84/13/573848413.db2.gz	KWGGKMQJAHTHNQ-SSDOTTSWSA-N	0	0	130.187	0.696	10	30		ACEERN
C=C(C)[C@@H]1C(=O)C[C@@H]2CC(=O)N21	238150160	573848505	/nfs/dbraw/zinc/84/85/05/573848505.db2.gz	WZFQTTJBSKRNBC-HZGVNTEJSA-N	0	0	165.192	0.505	10	30		ACEERN
CC[C@@H](C#N)N(CC)CCO	43556412	573848522	/nfs/dbraw/zinc/84/85/22/573848522.db2.gz	NWRDKZIXRFDDKY-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
CC[C@H](C#N)N(C)CCOC	43556535	573848704	/nfs/dbraw/zinc/84/87/04/573848704.db2.gz	VMFQXEDJVQCBRP-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
CCCN(CCO)[C@H](C#N)CC	43556526	573848711	/nfs/dbraw/zinc/84/87/11/573848711.db2.gz	FIEHWNSRIXSIME-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
N#Cc1ncn([C@@H]2CCC[C@H]2O)n1	61842424	573848725	/nfs/dbraw/zinc/84/87/25/573848725.db2.gz	RLBNRLOGHVHRDS-RNFRBKRXSA-N	0	0	178.195	0.236	10	30		ACEERN
CC(C)(C#N)C[NH2+]C[C@H]1C[C@@H]1C(=O)[O-]	715356912	573849714	/nfs/dbraw/zinc/84/97/14/573849714.db2.gz	SDGOUPZQIVVKNJ-SFYZADRCSA-N	0	0	196.250	0.846	10	30		ACEERN
N#C[C@H](N)Cc1ccc[nH]1	258970888	573849766	/nfs/dbraw/zinc/84/97/66/573849766.db2.gz	DAXMYBBGINVZKU-ZCFIWIBFSA-N	0	0	135.170	0.408	10	30		ACEERN
N#Cc1nc(C=O)cnc1Cl	84324529	573849773	/nfs/dbraw/zinc/84/97/73/573849773.db2.gz	APPJKPFEZBKTTP-UHFFFAOYSA-N	0	0	167.555	0.814	10	30		ACEERN
O=C1CCOCCN1CCC[C@@H]1CO1	308452213	573849786	/nfs/dbraw/zinc/84/97/86/573849786.db2.gz	AFODSISTSOETBD-SECBINFHSA-N	0	0	199.250	0.414	10	30		ACEERN
C#CCCCNC(=O)c1cc(N)on1	308452035	573849795	/nfs/dbraw/zinc/84/97/95/573849795.db2.gz	BXVSYHSWDQQCAA-UHFFFAOYSA-N	0	0	193.206	0.400	10	30		ACEERN
CC(C)(CO)CN1CCCC(=O)O1	257888115	573849844	/nfs/dbraw/zinc/84/98/44/573849844.db2.gz	MXNPIPSZPMFCQQ-UHFFFAOYSA-N	0	0	187.239	0.559	10	30		ACEERN
C#CCCC1=NN(C)C(=O)C1C=O	238539524	573849904	/nfs/dbraw/zinc/84/99/04/573849904.db2.gz	OSVRCFJKPBMIIV-UHFFFAOYSA-N	0	0	178.191	0.504	10	30		ACEERN
C=CC(C)(C)C(CO)CO	238152956	573849923	/nfs/dbraw/zinc/84/99/23/573849923.db2.gz	FOOXGXIGAYAIHZ-UHFFFAOYSA-N	0	0	144.214	0.799	10	30		ACEERN
C=CC(C)(C)C(=O)N1CC[C@H](O)C1	238152772	573850009	/nfs/dbraw/zinc/85/00/09/573850009.db2.gz	GANSJPGBMVOUJW-QMMMGPOBSA-N	0	0	183.251	0.792	10	30		ACEERN
O=CCNc1ccc[nH]1	258971589	573850032	/nfs/dbraw/zinc/85/00/32/573850032.db2.gz	XALMLCAELQGEOV-UHFFFAOYSA-N	0	0	124.143	0.626	10	30		ACEERN
CC(C)=C1C(=O)C=C[C@H]1O	238150930	573850060	/nfs/dbraw/zinc/85/00/60/573850060.db2.gz	JPCFSCVKTOKTHY-SVRRBLITSA-N	0	0	138.166	0.679	10	30		ACEERN
CCC1(O)CN(C[C@H](C)C#N)C1	84359187	573850089	/nfs/dbraw/zinc/85/00/89/573850089.db2.gz	GIBBLWCYQZVEIB-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
N#CC1=N[C@@H]2N=CN[C@@H]2c2cccn21	238541385	573850547	/nfs/dbraw/zinc/85/05/47/573850547.db2.gz	STEWBVGUPLKEFL-BDAKNGLRSA-N	0	0	185.190	0.271	10	30		ACEERN
C[C@H](C#N)CN1CC(C)(O)C1	84356024	573850267	/nfs/dbraw/zinc/85/02/67/573850267.db2.gz	RYWPFDPCYKVEQU-SSDOTTSWSA-N	0	0	154.213	0.213	10	30		ACEERN
CC(C)=CCN1C(=O)OC[C@@H]1C=O	238151694	573850287	/nfs/dbraw/zinc/85/02/87/573850287.db2.gz	WZCMLKOISHRMBB-QMMMGPOBSA-N	0	0	183.207	0.972	10	30		ACEERN
C=C(C)[C@](C)([NH3+])C(=O)[O-]	238152910	573850464	/nfs/dbraw/zinc/85/04/64/573850464.db2.gz	QHBVNYZVFCCTNA-LURJTMIESA-N	0	0	129.159	0.365	10	30		ACEERN
N#Cc1cnn(-c2cccnn2)c1	306451651	573850518	/nfs/dbraw/zinc/85/05/18/573850518.db2.gz	DLPMVFQSBSWTFK-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
CC(=O)C1=CCC=CC2=NCCN=C12	238150821	573851493	/nfs/dbraw/zinc/85/14/93/573851493.db2.gz	NTZYLCKSUAQUFC-UHFFFAOYSA-N	0	0	188.230	1.000	10	30		ACEERN
C[C@]1(CNC(=O)CS)CCCO1	87260134	573851834	/nfs/dbraw/zinc/85/18/34/573851834.db2.gz	ULLCKGYDOGVKKP-MRVPVSSYSA-N	0	0	189.280	0.602	10	30		ACEERN
C#CC(=O)N[C@H](CC)C[C@@H](C)CO	308455430	573851907	/nfs/dbraw/zinc/85/19/07/573851907.db2.gz	FWJALWXEZOITTN-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C=C(C)CN1CC(C)(O)C1	84356979	573851950	/nfs/dbraw/zinc/85/19/50/573851950.db2.gz	LYFSWDPAUXLPKK-UHFFFAOYSA-N	0	0	141.214	0.629	10	30		ACEERN
C[C@H](CC#N)N1CC(C)(O)C1	84357607	573852047	/nfs/dbraw/zinc/85/20/47/573852047.db2.gz	VJVNNFXNPKFKGI-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
C#CCSc1nnc(CN(C)C)o1	308453876	573852087	/nfs/dbraw/zinc/85/20/87/573852087.db2.gz	FJMRGHAEKRJKFB-UHFFFAOYSA-N	0	0	197.263	0.857	10	30		ACEERN
CN(CC=O)c1ccccn1	258973318	573852149	/nfs/dbraw/zinc/85/21/49/573852149.db2.gz	XKCBKHZEBAICPI-UHFFFAOYSA-N	0	0	150.181	0.717	10	30		ACEERN
N#CCC(=O)NC(=N)Cl	238541484	573852169	/nfs/dbraw/zinc/85/21/69/573852169.db2.gz	SVPFGNNGZIKOBQ-UHFFFAOYSA-N	0	0	145.549	0.190	10	30		ACEERN
N#CC(C#N)CNc1ncccn1	238539379	573852354	/nfs/dbraw/zinc/85/23/54/573852354.db2.gz	KZEJIQLGPKIPAM-UHFFFAOYSA-N	0	0	173.179	0.552	10	30		ACEERN
CC1(O)CN(CCCC#N)C1	84356032	573852411	/nfs/dbraw/zinc/85/24/11/573852411.db2.gz	XIQDICMSJPYAKF-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
N#CC(C#N)N1CCCCC1	238539198	573852589	/nfs/dbraw/zinc/85/25/89/573852589.db2.gz	RHHXOVPPWRMLIO-UHFFFAOYSA-N	0	0	149.197	0.888	10	30		ACEERN
C=C1N(CCO)C(=O)OC1(C)C	238166662	573854482	/nfs/dbraw/zinc/85/44/82/573854482.db2.gz	LQZYZGFAYXOOER-UHFFFAOYSA-N	0	0	171.196	0.723	10	30		ACEERN
N#CC1=N[C@H]2N=CN[C@H]2c2cccn21	238541451	573853554	/nfs/dbraw/zinc/85/35/54/573853554.db2.gz	STEWBVGUPLKEFL-DTWKUNHWSA-N	0	0	185.190	0.271	10	30		ACEERN
C=CCN(CCC)c1nnnn1C	308454502	573853689	/nfs/dbraw/zinc/85/36/89/573853689.db2.gz	FQUOMLCBFJLSBC-UHFFFAOYSA-N	0	0	181.243	0.613	10	30		ACEERN
COCCOC[C@@]1(C#N)CCCC1=O	308454673	573853839	/nfs/dbraw/zinc/85/38/39/573853839.db2.gz	CSDVGBYXOIWVPK-JTQLQIEISA-N	0	0	197.234	0.912	10	30		ACEERN
CC(C)C[C@@](C)(O)C#CCO	238167185	573853906	/nfs/dbraw/zinc/85/39/06/573853906.db2.gz	IWWNIPZLTXTNDC-VIFPVBQESA-N	0	0	156.225	0.779	10	30		ACEERN
O=CCCN1OC2(CCC2)CC1=O	257889342	573854425	/nfs/dbraw/zinc/85/44/25/573854425.db2.gz	NDNYSFSRXQLNSH-UHFFFAOYSA-N	0	0	183.207	0.662	10	30		ACEERN
C[C@@H](CC#N)N1CC(C)(O)C1	84357603	573853957	/nfs/dbraw/zinc/85/39/57/573853957.db2.gz	VJVNNFXNPKFKGI-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
N#Cc1ccnc(-n2cnc(C#N)n2)c1	61842144	573854226	/nfs/dbraw/zinc/85/42/26/573854226.db2.gz	JUPXDPIYHBDGGY-UHFFFAOYSA-N	0	0	196.173	0.406	10	30		ACEERN
C[C@@H](CS)Cn1ccnn1	79506724	573854229	/nfs/dbraw/zinc/85/42/29/573854229.db2.gz	ISWACVQIZHWHNC-ZCFIWIBFSA-N	0	0	157.242	0.844	10	30		ACEERN
CC1(C)CC[N@H+](CC[C@@H](N)C#N)C1	87258026	573854241	/nfs/dbraw/zinc/85/42/41/573854241.db2.gz	PINKREWZDZCYNZ-SECBINFHSA-N	0	0	181.283	0.959	10	30		ACEERN
O=C[C@H](F)[C@@H]1CCCOC1	258443125	573854328	/nfs/dbraw/zinc/85/43/28/573854328.db2.gz	FDZIXWYYUKSIOC-RQJHMYQMSA-N	0	0	146.161	0.950	10	30		ACEERN
CC[C@H](CC#N)N1CC(C)(O)C1	84356021	573855310	/nfs/dbraw/zinc/85/53/10/573855310.db2.gz	MMBHMZNRRBIPGR-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
C#C[C@@H]1CC[C@@H](O)[C@@H]1CC=O	101239919	573855511	/nfs/dbraw/zinc/85/55/11/573855511.db2.gz	HGPOXXMYKUXHAM-IWSPIJDZSA-N	0	0	152.193	0.596	10	30		ACEERN
NC(=CC(=O)C1CC1)c1cnccn1	238542238	573855591	/nfs/dbraw/zinc/85/55/91/573855591.db2.gz	RUTGERNDJGEPJE-VMPITWQZSA-N	0	0	189.218	0.755	10	30		ACEERN
N#Cc1cc(F)cc2c1C(=O)NC2	238541882	573855877	/nfs/dbraw/zinc/85/58/77/573855877.db2.gz	GYIPQZUSEMECEU-UHFFFAOYSA-N	0	0	176.150	0.941	10	30		ACEERN
CC1(C)OC(=O)N/C1=N\O	238166715	573855881	/nfs/dbraw/zinc/85/58/81/573855881.db2.gz	HXELQCOVVDKTIN-UHFFFAOYSA-N	0	0	144.130	0.293	10	30		ACEERN
CC[C@H](C#N)NCC(=O)OC(C)C	308769676	573855952	/nfs/dbraw/zinc/85/59/52/573855952.db2.gz	ZWBKEGUJANBGFE-MRVPVSSYSA-N	0	0	184.239	0.830	10	30		ACEERN
COCCOCCC(=O)OCC#N	308456853	573856011	/nfs/dbraw/zinc/85/60/11/573856011.db2.gz	GDXMKXRRHZCJLD-UHFFFAOYSA-N	0	0	187.195	0.106	10	30		ACEERN
O=CCc1coc([C@H]2CCOC2)n1	258157677	573856048	/nfs/dbraw/zinc/85/60/48/573856048.db2.gz	QVBOKPYQEXYRMK-ZETCQYMHSA-N	0	0	181.191	0.920	10	30		ACEERN
CC[C@@H](C#N)NCC(=O)OC(C)C	308769678	573856176	/nfs/dbraw/zinc/85/61/76/573856176.db2.gz	ZWBKEGUJANBGFE-QMMMGPOBSA-N	0	0	184.239	0.830	10	30		ACEERN
CC1(C)CC[N@H+](CC[C@H](N)C#N)C1	87258024	573856149	/nfs/dbraw/zinc/85/61/49/573856149.db2.gz	PINKREWZDZCYNZ-VIFPVBQESA-N	0	0	181.283	0.959	10	30		ACEERN
N#CCC1CCS(=O)(=O)CC1	84332519	573857821	/nfs/dbraw/zinc/85/78/21/573857821.db2.gz	SQVQCXQDLOFKIA-UHFFFAOYSA-N	0	0	173.237	0.725	10	30		ACEERN
CC[C@H](C#N)N1CC(O)(CC)C1	84360247	573857894	/nfs/dbraw/zinc/85/78/94/573857894.db2.gz	CIMHKNIMHBSTRF-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
CC(=O)ONC(C#N)=NC(C)C	238172771	573859472	/nfs/dbraw/zinc/85/94/72/573859472.db2.gz	RWOCVFKBXYOIGA-UHFFFAOYSA-N	0	0	169.184	0.385	10	30		ACEERN
CC(C)(O)C#CCC=O	238167842	573859481	/nfs/dbraw/zinc/85/94/81/573859481.db2.gz	FLGSUXUFTBZSDJ-UHFFFAOYSA-N	0	0	126.155	0.350	10	30		ACEERN
C#CCONC[C@H](O)C(C)C	393594033	573859401	/nfs/dbraw/zinc/85/94/01/573859401.db2.gz	VFGXGCUZRKLEFN-QMMMGPOBSA-N	0	0	157.213	0.158	10	30		ACEERN
C=CC[C@]1(C(N)=O)CCCO1	238548211	573859415	/nfs/dbraw/zinc/85/94/15/573859415.db2.gz	VGDPPPYSFBLTTG-MRVPVSSYSA-N	0	0	155.197	0.597	10	30		ACEERN
N#Cc1ncc(N2CCC(=O)CC2)o1	259213838	573859420	/nfs/dbraw/zinc/85/94/20/573859420.db2.gz	ASQAIVWPLHCQAZ-UHFFFAOYSA-N	0	0	191.190	0.716	10	30		ACEERN
Cn1cc2cc(CC#N)n(C)c2n1	259576273	573859539	/nfs/dbraw/zinc/85/95/39/573859539.db2.gz	DSGPJOCIONXLAD-UHFFFAOYSA-N	0	0	174.207	0.978	10	30		ACEERN
C[C@H](C#N)CN1CC(O)(C2CC2)C1	84376955	573859579	/nfs/dbraw/zinc/85/95/79/573859579.db2.gz	CWTIXQBSMWQDFY-MRVPVSSYSA-N	0	0	180.251	0.603	10	30		ACEERN
CC(C)C1(O)CN([C@@H](C)CC#N)C1	84376943	573859614	/nfs/dbraw/zinc/85/96/14/573859614.db2.gz	UENRPJLFSAWKJL-VIFPVBQESA-N	0	0	182.267	0.991	10	30		ACEERN
O=CC1(N2CCOCC2)CC1	259213753	573859663	/nfs/dbraw/zinc/85/96/63/573859663.db2.gz	JNFMOTOXZJJYAH-UHFFFAOYSA-N	0	0	155.197	0.050	10	30		ACEERN
C=C[C@H](OC)[C@@H](C=O)OC	197068346	573859693	/nfs/dbraw/zinc/85/96/93/573859693.db2.gz	VVBBKAZADRBKKL-NKWVEPMBSA-N	0	0	144.170	0.401	10	30		ACEERN
CC(C)C1(O)CN(CC#N)C1	84376639	573859710	/nfs/dbraw/zinc/85/97/10/573859710.db2.gz	AFDRTJMTIVJLQH-UHFFFAOYSA-N	0	0	154.213	0.213	10	30		ACEERN
CC1=NC(CS)=CS1(=O)=O	258163698	573859821	/nfs/dbraw/zinc/85/98/21/573859821.db2.gz	LWOCEVSDMWEPNZ-UHFFFAOYSA-N	0	0	177.250	0.604	10	30		ACEERN
Cc1ccc(C(N)=NC(N)=O)cc1	238546918	573859825	/nfs/dbraw/zinc/85/98/25/573859825.db2.gz	FFLOXIDPYCONCM-UHFFFAOYSA-N	0	0	177.207	0.779	10	30		ACEERN
C=C(CC=O)[C@@H]1CCS(=O)(=O)C1	258163617	573859829	/nfs/dbraw/zinc/85/98/29/573859829.db2.gz	LBXHGNFGSUOYIM-MRVPVSSYSA-N	0	0	188.248	0.566	10	30		ACEERN
CC[C@H](C#N)N1CC(O)(C2CC2)C1	84377160	573859849	/nfs/dbraw/zinc/85/98/49/573859849.db2.gz	GQYHGUKVDMVGQR-SECBINFHSA-N	0	0	180.251	0.745	10	30		ACEERN
N#Cc1cnn2ccc(F)nc12	238546647	573859854	/nfs/dbraw/zinc/85/98/54/573859854.db2.gz	NAXJBNILXXOHLZ-UHFFFAOYSA-N	0	0	162.127	0.740	10	30		ACEERN
Cn1c(C#N)cc2c1CCOC2	259576286	573859862	/nfs/dbraw/zinc/85/98/62/573859862.db2.gz	JUJHWXJPZVDQJH-UHFFFAOYSA-N	0	0	162.192	0.969	10	30		ACEERN
C=CC[C@H](C)[C@@H](O)Cn1cncn1	715028248	573859894	/nfs/dbraw/zinc/85/98/94/573859894.db2.gz	HUIZRXQQRJKMSG-IUCAKERBSA-N	0	0	181.239	0.851	10	30		ACEERN
CC(C)OC(=O)CN[C@H](C)C#N	308768390	573859906	/nfs/dbraw/zinc/85/99/06/573859906.db2.gz	UZCNCSMJKGVPLD-SSDOTTSWSA-N	0	0	170.212	0.440	10	30		ACEERN
CN1CCN(c2n[nH]cc2C#N)CC1	259623958	573860168	/nfs/dbraw/zinc/86/01/68/573860168.db2.gz	FLIWYVFPPCMUEN-UHFFFAOYSA-N	0	0	191.238	0.033	10	30		ACEERN
O=C[C@H]1C=CC1	101249111	573860170	/nfs/dbraw/zinc/86/01/70/573860170.db2.gz	ZPOUJLCFWTUNTQ-YFKPBYRVSA-N	0	0	82.102	0.761	10	30		ACEERN
N#C[C@H]1CNCc2snnc21	259623948	573860191	/nfs/dbraw/zinc/86/01/91/573860191.db2.gz	NTKAOKSYUUROKQ-BYPYZUCNSA-N	0	0	166.209	0.248	10	30		ACEERN
Cc1ccc(C(=N/O)/C(N)=N/O)cc1	238547535	573860202	/nfs/dbraw/zinc/86/02/02/573860202.db2.gz	ZEIAKYKYBRLOAC-FLIBITNWSA-N	0	0	193.206	0.920	10	30		ACEERN
C=C[C@@H](O)C#CC(C)(C)O	238168605	573860261	/nfs/dbraw/zinc/86/02/61/573860261.db2.gz	HJYUBSVQTVZWMH-SSDOTTSWSA-N	0	0	140.182	0.308	10	30		ACEERN
CC(C)(C)[C@H](C=O)N1CCOCC1	238167349	573860266	/nfs/dbraw/zinc/86/02/66/573860266.db2.gz	JTNQQPWNAAVZAF-VIFPVBQESA-N	0	0	185.267	0.932	10	30		ACEERN
C[C@@H](CC#N)N1CC(O)(C2CC2)C1	84377283	573860278	/nfs/dbraw/zinc/86/02/78/573860278.db2.gz	SKHLLWDXRBLDLJ-QMMMGPOBSA-N	0	0	180.251	0.745	10	30		ACEERN
C=CC[C@@H](C)[C@H](O)Cn1cncn1	715028249	573860283	/nfs/dbraw/zinc/86/02/83/573860283.db2.gz	HUIZRXQQRJKMSG-RKDXNWHRSA-N	0	0	181.239	0.851	10	30		ACEERN
CC(C)OC(=O)CNC[C@@H](C)C#N	308767896	573860292	/nfs/dbraw/zinc/86/02/92/573860292.db2.gz	SQGQTJPRKHAKCP-QMMMGPOBSA-N	0	0	184.239	0.687	10	30		ACEERN
C=CC(=O)SCCO	101249055	573860310	/nfs/dbraw/zinc/86/03/10/573860310.db2.gz	QZKAUQPTDJBCNB-UHFFFAOYSA-N	0	0	132.184	0.425	10	30		ACEERN
Cc1nc(N)c(Cl)nc1C#N	238547446	573860320	/nfs/dbraw/zinc/86/03/20/573860320.db2.gz	WFIJSSTXIRGXCC-UHFFFAOYSA-N	0	0	168.587	0.892	10	30		ACEERN
O=C[C@]1(C(F)(F)Cl)CO1	238548244	573860341	/nfs/dbraw/zinc/86/03/41/573860341.db2.gz	VKJBXAAJHZKKRH-GSVOUGTGSA-N	0	0	156.515	0.786	10	30		ACEERN
C=C1CS(=O)(=O)C[C@H]1C(C)=O	238167849	573860363	/nfs/dbraw/zinc/86/03/63/573860363.db2.gz	FHMQWQAXVXQYFC-SSDOTTSWSA-N	0	0	174.221	0.176	10	30		ACEERN
C=C[C@H](O)C#CC(C)(C)O	238168364	573860463	/nfs/dbraw/zinc/86/04/63/573860463.db2.gz	HJYUBSVQTVZWMH-ZETCQYMHSA-N	0	0	140.182	0.308	10	30		ACEERN
C=CC(=O)[C@H](C)O	101292726	573860487	/nfs/dbraw/zinc/86/04/87/573860487.db2.gz	NFMJLRWCAGAETO-BYPYZUCNSA-N	0	0	100.117	0.122	10	30		ACEERN
CC(C)(O)C#CC1OCCO1	238167752	573860507	/nfs/dbraw/zinc/86/05/07/573860507.db2.gz	JLMIPYIFUMTQKP-UHFFFAOYSA-N	0	0	156.181	0.134	10	30		ACEERN
CC[C@H](C#N)N1CC(O)(C(C)C)C1	84376820	573860531	/nfs/dbraw/zinc/86/05/31/573860531.db2.gz	BHFKIKDQXYUCFD-SECBINFHSA-N	0	0	182.267	0.991	10	30		ACEERN
CC(O)=C1C[C@@](C)(C#N)OC1=O	238169364	573860556	/nfs/dbraw/zinc/86/05/56/573860556.db2.gz	LKFSUHBAOHFUED-XPUUQOCRSA-N	0	0	167.164	0.421	10	30		ACEERN
C[C@H](CC#N)N1CC(O)(C2CC2)C1	84377284	573860760	/nfs/dbraw/zinc/86/07/60/573860760.db2.gz	SKHLLWDXRBLDLJ-MRVPVSSYSA-N	0	0	180.251	0.745	10	30		ACEERN
CC(C)(O)C(=O)CC#N	238169735	573860790	/nfs/dbraw/zinc/86/07/90/573860790.db2.gz	JCORWCBWKQNYCZ-UHFFFAOYSA-N	0	0	127.143	0.240	10	30		ACEERN
C[C@H](C#N)N1CC(O)(C2CC2)C1	84377137	573863253	/nfs/dbraw/zinc/86/32/53/573863253.db2.gz	RACVPSYAESEKNT-SSDOTTSWSA-N	0	0	166.224	0.355	10	30		ACEERN
CC(O)=C1C[C@](C)(C#N)OC1=O	238171612	573863388	/nfs/dbraw/zinc/86/33/88/573863388.db2.gz	LKFSUHBAOHFUED-POYBYMJQSA-N	0	0	167.164	0.421	10	30		ACEERN
N#C[C@]1(C(N)=O)O[C@@H]1C1CCCCC1	238547809	573863417	/nfs/dbraw/zinc/86/34/17/573863417.db2.gz	HSTZMOHXCYGYTK-SCZZXKLOSA-N	0	0	194.234	0.713	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](C)[C@@H]1CO	688726640	573864070	/nfs/dbraw/zinc/86/40/70/573864070.db2.gz	AAEJKAAMJUVNOX-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
CC[C@H](O)C#CC#C/C=C/C=C\CO	308458312	573862472	/nfs/dbraw/zinc/86/24/72/573862472.db2.gz	YNSDUIXISHHIHF-QDKFHXRFSA-N	0	0	190.242	0.869	10	30		ACEERN
CCOC[C@@]1(C)CO1	79636710	573862478	/nfs/dbraw/zinc/86/24/78/573862478.db2.gz	ZOJMHUQFBDAMKW-LURJTMIESA-N	0	0	116.160	0.812	10	30		ACEERN
Nc1cc(CS)[nH]n1	257891247	573862559	/nfs/dbraw/zinc/86/25/59/573862559.db2.gz	IYEURPJMACESDF-UHFFFAOYSA-N	0	0	129.188	0.422	10	30		ACEERN
CC(C)C1(O)CN([C@@H](C)C#N)C1	84376796	573862613	/nfs/dbraw/zinc/86/26/13/573862613.db2.gz	VPQOTRXSXYAIRA-QMMMGPOBSA-N	0	0	168.240	0.601	10	30		ACEERN
CCCN(C[C@@H](N)C#N)[C@@H]1CCOC1	308457195	573862629	/nfs/dbraw/zinc/86/26/29/573862629.db2.gz	CBNZYEQARUMHHS-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
CC(C)[C@@H]1OCC[C@@H](C=O)O1	238171333	573862763	/nfs/dbraw/zinc/86/27/63/573862763.db2.gz	OBPIWMQXOPZWEN-JGVFFNPUSA-N	0	0	158.197	0.973	10	30		ACEERN
CC[C@@H](C#N)N1CC(O)(C2CC2)C1	84377159	573862766	/nfs/dbraw/zinc/86/27/66/573862766.db2.gz	GQYHGUKVDMVGQR-VIFPVBQESA-N	0	0	180.251	0.745	10	30		ACEERN
CC(C)C1(O)CN(C[C@@H](C)C#N)C1	84376615	573862809	/nfs/dbraw/zinc/86/28/09/573862809.db2.gz	AWVQESBKJVUZJO-VIFPVBQESA-N	0	0	182.267	0.849	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](C)[C@H]1CO	688726639	573864107	/nfs/dbraw/zinc/86/41/07/573864107.db2.gz	AAEJKAAMJUVNOX-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
C#Cc1cnc2c(cnn2C)c1	238547592	573862856	/nfs/dbraw/zinc/86/28/56/573862856.db2.gz	OFFKXGJLZJUXCC-UHFFFAOYSA-N	0	0	157.176	0.950	10	30		ACEERN
CC(C)C1(O)CN([C@H](C)CC#N)C1	84376944	573862860	/nfs/dbraw/zinc/86/28/60/573862860.db2.gz	UENRPJLFSAWKJL-SECBINFHSA-N	0	0	182.267	0.991	10	30		ACEERN
C=C(CO)C1COC(C)(C)OC1	238170152	573862871	/nfs/dbraw/zinc/86/28/71/573862871.db2.gz	QBBKUOPXBUMWDB-UHFFFAOYSA-N	0	0	172.224	0.934	10	30		ACEERN
CC[C@H](C#N)NCC1(C(=O)OC)CC1	393653048	573862879	/nfs/dbraw/zinc/86/28/79/573862879.db2.gz	AWQXDSZBXNJOCI-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(CC=O)C[C@H]1CCCCO1	43803440	573862919	/nfs/dbraw/zinc/86/29/19/573862919.db2.gz	ABVQPVKTHLVADW-SECBINFHSA-N	0	0	171.240	0.686	10	30		ACEERN
C=CC[C@]1(O)C(=O)N[C@@H]1C=C(C)C	238170851	573862934	/nfs/dbraw/zinc/86/29/34/573862934.db2.gz	YCEBNSCUFAEIKX-PSASIEDQSA-N	0	0	181.235	0.758	10	30		ACEERN
CC1(C)OCO/C1=C\C#CCO	238172054	573863126	/nfs/dbraw/zinc/86/31/26/573863126.db2.gz	CLOLVFNIHFUXEJ-YVMONPNESA-N	0	0	168.192	0.649	10	30		ACEERN
N#CC[C@](O)(C(N)=O)c1ccccc1	238547598	573863167	/nfs/dbraw/zinc/86/31/67/573863167.db2.gz	NXGRIZHTZQLXLM-SNVBAGLBSA-N	0	0	190.202	0.273	10	30		ACEERN
CN[C@H](C#N)Cn1cnc(C(C)C)n1	308458495	573863223	/nfs/dbraw/zinc/86/32/23/573863223.db2.gz	DWFIMOCHEXMJQC-MRVPVSSYSA-N	0	0	193.254	0.513	10	30		ACEERN
C#CCONCc1ccnn1CC	308457695	573863257	/nfs/dbraw/zinc/86/32/57/573863257.db2.gz	GMMNCJDDZTZXNK-UHFFFAOYSA-N	0	0	179.223	0.557	10	30		ACEERN
O=C1CO[C@@H](O)C=C1Br	79710716	573863279	/nfs/dbraw/zinc/86/32/79/573863279.db2.gz	DQYZMWTXNWIUNS-RXMQYKEDSA-N	0	0	192.996	0.183	10	30		ACEERN
Cc1ccc([C@H]2CO2)c(=O)[nH]1	238548009	573863308	/nfs/dbraw/zinc/86/33/08/573863308.db2.gz	LYRGLVISCPAISZ-SSDOTTSWSA-N	0	0	151.165	0.755	10	30		ACEERN
CC[C@@H](O)C#CC#C/C=C/C=C\CO	308458311	573864110	/nfs/dbraw/zinc/86/41/10/573864110.db2.gz	YNSDUIXISHHIHF-LOTHFHOKSA-N	0	0	190.242	0.869	10	30		ACEERN
CC(C)[C@@H]1N[C@](C)(C#N)[C@@H](C)OC1=O	238169804	573863491	/nfs/dbraw/zinc/86/34/91/573863491.db2.gz	PHJAADWJABJYRA-KHQFGBGNSA-N	0	0	196.250	0.828	10	30		ACEERN
CCOC[C@]1(C)CO1	79636707	573863494	/nfs/dbraw/zinc/86/34/94/573863494.db2.gz	ZOJMHUQFBDAMKW-ZCFIWIBFSA-N	0	0	116.160	0.812	10	30		ACEERN
CC(C)C1(O)CN(C[C@H](C)C#N)C1	84376616	573863563	/nfs/dbraw/zinc/86/35/63/573863563.db2.gz	AWVQESBKJVUZJO-SECBINFHSA-N	0	0	182.267	0.849	10	30		ACEERN
CC(=O)C=C1N[C@@H](C(C)C)C(=O)O1	238169853	573863643	/nfs/dbraw/zinc/86/36/43/573863643.db2.gz	VKFAZZJHLAUFBJ-IPWDFOCMSA-N	0	0	183.207	0.588	10	30		ACEERN
CC#CC[NH2+]Cc1[nH]ccc1C(=O)[O-]	308457522	573863691	/nfs/dbraw/zinc/86/36/91/573863691.db2.gz	FHHQDHFHJCPWOW-UHFFFAOYSA-N	0	0	192.218	0.826	10	30		ACEERN
CCO[C@H]1CCCN(CC=O)C1	43803508	573863701	/nfs/dbraw/zinc/86/37/01/573863701.db2.gz	WDEVCWXCACQRDC-VIFPVBQESA-N	0	0	171.240	0.686	10	30		ACEERN
CC(C)[C@@H]1O[C@]1(C)C=O	238172850	573863703	/nfs/dbraw/zinc/86/37/03/573863703.db2.gz	LVCDHCYEHWVHQX-NKWVEPMBSA-N	0	0	128.171	0.999	10	30		ACEERN
C=CC[C@@]1(O)C(=O)N[C@@H]1C=C(C)C	238170888	573863740	/nfs/dbraw/zinc/86/37/40/573863740.db2.gz	YCEBNSCUFAEIKX-SCZZXKLOSA-N	0	0	181.235	0.758	10	30		ACEERN
N#C[C@]1(C(N)=O)O[C@H]1C1CCCCC1	238547832	573863743	/nfs/dbraw/zinc/86/37/43/573863743.db2.gz	HSTZMOHXCYGYTK-WPRPVWTQSA-N	0	0	194.234	0.713	10	30		ACEERN
CC(C)[C@@H]1OC[C@@H](C=O)O1	238171502	573863811	/nfs/dbraw/zinc/86/38/11/573863811.db2.gz	VDVRZDYSRDHRPQ-RNFRBKRXSA-N	0	0	144.170	0.583	10	30		ACEERN
C=CCNC(=O)N(O)C(C)C	238171467	573863848	/nfs/dbraw/zinc/86/38/48/573863848.db2.gz	VIHBENCZTZJMAF-UHFFFAOYSA-N	0	0	158.201	0.982	10	30		ACEERN
COC(=O)/C(=C\SC)C(C)=O	214992918	573863962	/nfs/dbraw/zinc/86/39/62/573863962.db2.gz	DHTPQUCXUFQPQF-XQRVVYSFSA-N	0	0	174.221	0.995	10	30		ACEERN
C#C[C@H](C)[C@H](O)[C@@H]1COC(C)(C)O1	211162560	573863978	/nfs/dbraw/zinc/86/39/78/573863978.db2.gz	UNDGXSUEQOBZKS-CIUDSAMLSA-N	0	0	184.235	0.768	10	30		ACEERN
CN[C@@H](C#N)Cn1cnc(C(C)C)n1	308458497	573863988	/nfs/dbraw/zinc/86/39/88/573863988.db2.gz	DWFIMOCHEXMJQC-QMMMGPOBSA-N	0	0	193.254	0.513	10	30		ACEERN
CC(C)C[C@@H]1O[C@@H]1C=O	238163087	573867536	/nfs/dbraw/zinc/86/75/36/573867536.db2.gz	XAAMQNSLMJCNOO-NKWVEPMBSA-N	0	0	128.171	0.999	10	30		ACEERN
C=C[C@](O)(C=C(C)C)NC(N)=S	238172345	573868544	/nfs/dbraw/zinc/86/85/44/573868544.db2.gz	PCSUERUDBAHUMT-QMMMGPOBSA-N	0	0	186.280	0.660	10	30		ACEERN
C=C[C@H]1CC(=O)O[C@H]1C(C)=O	238172308	573867499	/nfs/dbraw/zinc/86/74/99/573867499.db2.gz	NMFIKWCMNKZXAD-XPUUQOCRSA-N	0	0	154.165	0.693	10	30		ACEERN
CN1CCC[C@H]1c1nc(CC=O)no1	257891610	573867689	/nfs/dbraw/zinc/86/76/89/573867689.db2.gz	CNPSMAMDIDBHNI-ZETCQYMHSA-N	0	0	195.222	0.578	10	30		ACEERN
CC(C)(C)[C@@]1(C)CC(=O)N(CC=O)N1	257889562	573867714	/nfs/dbraw/zinc/86/77/14/573867714.db2.gz	UCWWAYOEEUEXOR-SNVBAGLBSA-N	0	0	198.266	0.727	10	30		ACEERN
C=C(C)n1ccc(N)n1	238162208	573867837	/nfs/dbraw/zinc/86/78/37/573867837.db2.gz	BRBBKFIFHCDALG-UHFFFAOYSA-N	0	0	123.159	0.956	10	30		ACEERN
Cc1ccn2nc(C#N)cc2n1	238540616	573867842	/nfs/dbraw/zinc/86/78/42/573867842.db2.gz	PQMOKHHQQHWYGG-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C=O	238172478	573867935	/nfs/dbraw/zinc/86/79/35/573867935.db2.gz	SJJHHBVUXFVIAX-RQJHMYQMSA-N	0	0	172.180	0.294	10	30		ACEERN
C[C@H](Nc1ccc(C#N)nn1)[C@@H](C)O	306337226	573867973	/nfs/dbraw/zinc/86/79/73/573867973.db2.gz	HEPWYIBXWCQCKD-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
N#Cc1cnccc1[C@@H]([NH3+])CC(=O)[O-]	306732011	573868072	/nfs/dbraw/zinc/86/80/72/573868072.db2.gz	RGRCWFFZDWEIIC-QMMMGPOBSA-N	0	0	191.190	0.428	10	30		ACEERN
C[C@@]1(CO)CCCCN1CC#N	306453784	573868089	/nfs/dbraw/zinc/86/80/89/573868089.db2.gz	YSNJARLGDZAKPC-VIFPVBQESA-N	0	0	168.240	0.747	10	30		ACEERN
C=C(C)n1cnc2nc[nH]c(=O)c21	238162294	573868117	/nfs/dbraw/zinc/86/81/17/573868117.db2.gz	UUPBASXYDOTWOR-UHFFFAOYSA-N	0	0	176.179	0.610	10	30		ACEERN
C#CC(=O)[C@@H]1COC(C)(C)O1	238172210	573868240	/nfs/dbraw/zinc/86/82/40/573868240.db2.gz	LIXQUQUHWKFWOV-ZETCQYMHSA-N	0	0	154.165	0.340	10	30		ACEERN
C#C[C@H](C)[C@@H](O)[C@@H]1COC(C)(C)O1	211162619	573868319	/nfs/dbraw/zinc/86/83/19/573868319.db2.gz	UNDGXSUEQOBZKS-XHNCKOQMSA-N	0	0	184.235	0.768	10	30		ACEERN
N#Cc1ncccc1N[C@H]1C[C@H]1CO	306736544	573868669	/nfs/dbraw/zinc/86/86/69/573868669.db2.gz	XOLCGLSUWLPOHT-CBAPKCEASA-N	0	0	189.218	0.746	10	30		ACEERN
CC(C)=C[C@](C)(O)C#CCO	238172207	573868774	/nfs/dbraw/zinc/86/87/74/573868774.db2.gz	YDMSZDCVHFDVNK-SECBINFHSA-N	0	0	154.209	0.699	10	30		ACEERN
C=NN(CCO)C(C)C	238162667	573868880	/nfs/dbraw/zinc/86/88/80/573868880.db2.gz	BTPMSIPMFFMRRI-UHFFFAOYSA-N	0	0	130.191	0.305	10	30		ACEERN
C=C(CO)[C@@H]1COC(C)(C)O1	238172191	573869346	/nfs/dbraw/zinc/86/93/46/573869346.db2.gz	OSZJWEJGJMLOPD-ZETCQYMHSA-N	0	0	158.197	0.686	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@H](C)C(=O)NCCC	131522997	573869465	/nfs/dbraw/zinc/86/94/65/573869465.db2.gz	FVVWEDZJEANFDD-VHSXEESVSA-N	0	0	196.294	0.903	10	30		ACEERN
N#C[C@H]1CCCCN1CCC(N)=O	79811465	573869475	/nfs/dbraw/zinc/86/94/75/573869475.db2.gz	VTQULDZJMIXKFL-MRVPVSSYSA-N	0	0	181.239	0.240	10	30		ACEERN
C#CC[C@H](C)[NH2+][C@@H](C)C(=O)NCCC	131523182	573870975	/nfs/dbraw/zinc/87/09/75/573870975.db2.gz	FVVWEDZJEANFDD-UWVGGRQHSA-N	0	0	196.294	0.903	10	30		ACEERN
C=C[C@@H]1CC(=O)O[C@H]1C(C)=O	238172326	573869654	/nfs/dbraw/zinc/86/96/54/573869654.db2.gz	NMFIKWCMNKZXAD-SVRRBLITSA-N	0	0	154.165	0.693	10	30		ACEERN
N/C(=N/O)[C@H]1CCCC[N@@H+]1CC1CC1	79817307	573869681	/nfs/dbraw/zinc/86/96/81/573869681.db2.gz	UEZIPDIUZRQQHH-SECBINFHSA-N	0	0	197.282	0.997	10	30		ACEERN
N/C(=N/O)[C@@H]1CCCC[N@@H+]1CC1CC1	79817305	573869880	/nfs/dbraw/zinc/86/98/80/573869880.db2.gz	UEZIPDIUZRQQHH-VIFPVBQESA-N	0	0	197.282	0.997	10	30		ACEERN
N#C[C@@H]1CCCCN1CCC(N)=O	79811463	573869998	/nfs/dbraw/zinc/86/99/98/573869998.db2.gz	VTQULDZJMIXKFL-QMMMGPOBSA-N	0	0	181.239	0.240	10	30		ACEERN
CC(=O)N1CCCC[C@H]1/C(N)=N/O	79813224	573870052	/nfs/dbraw/zinc/87/00/52/573870052.db2.gz	OPHVXVGYFKVOPC-ZETCQYMHSA-N	0	0	185.227	0.134	10	30		ACEERN
CC(=O)N1CCCC[C@@H]1/C(N)=N/O	79813220	573870100	/nfs/dbraw/zinc/87/01/00/573870100.db2.gz	OPHVXVGYFKVOPC-SSDOTTSWSA-N	0	0	185.227	0.134	10	30		ACEERN
CC1(O)CN(c2cc(C#N)ccn2)C1	84354988	573870191	/nfs/dbraw/zinc/87/01/91/573870191.db2.gz	NEWMGPVUZBYTIW-UHFFFAOYSA-N	0	0	189.218	0.524	10	30		ACEERN
N#Cc1cnn2cc(F)cnc12	238550771	573870219	/nfs/dbraw/zinc/87/02/19/573870219.db2.gz	GRKMKIPGDJQGMT-UHFFFAOYSA-N	0	0	162.127	0.740	10	30		ACEERN
CC(C)(C#N)NC(=O)NCCC#N	238162756	573870308	/nfs/dbraw/zinc/87/03/08/573870308.db2.gz	UBPCZAXYLPKGCU-UHFFFAOYSA-N	0	0	180.211	0.501	10	30		ACEERN
CC(=O)C=C1N[C@@H](CC(C)C)C(=O)O1	238162086	573870328	/nfs/dbraw/zinc/87/03/28/573870328.db2.gz	YYBFTVNEQJWMCS-MOIHINDBSA-N	0	0	197.234	0.978	10	30		ACEERN
N#CCc1cccc2nncn12	238550564	573870458	/nfs/dbraw/zinc/87/04/58/573870458.db2.gz	LGCNBPSZOPVRMF-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
C=C(C)n1cnc2c(N)ncnc21	238162251	573870483	/nfs/dbraw/zinc/87/04/83/573870483.db2.gz	NVEDGDLCBUDTNX-UHFFFAOYSA-N	0	0	175.195	0.899	10	30		ACEERN
C[C@@H](C#N)N1CCN(C)C(=O)C1(C)C	87289231	573870547	/nfs/dbraw/zinc/87/05/47/573870547.db2.gz	YQKFRSRIOCNEOM-QMMMGPOBSA-N	0	0	195.266	0.451	10	30		ACEERN
C[C@H](C#N)N1CCN(C)C(=O)C1(C)C	87289232	573870559	/nfs/dbraw/zinc/87/05/59/573870559.db2.gz	YQKFRSRIOCNEOM-MRVPVSSYSA-N	0	0	195.266	0.451	10	30		ACEERN
CC[C@@H](C#N)NCC1(C(=O)OC)CC1	393653052	573870622	/nfs/dbraw/zinc/87/06/22/573870622.db2.gz	AWQXDSZBXNJOCI-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
COC[C@@]1(CCCO)O[C@H]1C	211955222	573870658	/nfs/dbraw/zinc/87/06/58/573870658.db2.gz	HWVOMPYMLLDNNJ-JGVFFNPUSA-N	0	0	160.213	0.563	10	30		ACEERN
COC(=O)/C=C\N(C)[C@@H](C)CC#N	211629784	573870702	/nfs/dbraw/zinc/87/07/02/573870702.db2.gz	SPHZSBCCLPRSOP-TVSKSKRASA-N	0	0	182.223	0.907	10	30		ACEERN
CN(CC=O)c1ccncc1	258978809	573871924	/nfs/dbraw/zinc/87/19/24/573871924.db2.gz	XVYMZVYODKGHAY-UHFFFAOYSA-N	0	0	150.181	0.717	10	30		ACEERN
CC(C)(C)[C@@](O)(CC#N)C(N)=O	238164616	573872034	/nfs/dbraw/zinc/87/20/34/573872034.db2.gz	IZOQRJPQQWHFNS-MRVPVSSYSA-N	0	0	170.212	0.163	10	30		ACEERN
CC(C)[C@H]1CN=C(NC#N)O1	238164865	573873279	/nfs/dbraw/zinc/87/32/79/573873279.db2.gz	USMDMSKMILUGQZ-ZCFIWIBFSA-N	0	0	153.185	0.468	10	30		ACEERN
CC(C)(C)[C@@]1(C#N)CC(=O)N1	238164829	573873347	/nfs/dbraw/zinc/87/33/47/573873347.db2.gz	PPQBLNKZTYGSOM-QMMMGPOBSA-N	0	0	152.197	0.815	10	30		ACEERN
COc1cc(OC)cc([C@@H](O)C=O)c1	127487840	573873441	/nfs/dbraw/zinc/87/34/41/573873441.db2.gz	VVYRLSXLWAHIKO-JTQLQIEISA-N	0	0	196.202	0.936	10	30		ACEERN
CO/N=C/C1=CCCN(OC)C1	223687726	573873540	/nfs/dbraw/zinc/87/35/40/573873540.db2.gz	YRXZNSVPOOFLMN-RMKNXTFCSA-N	0	0	170.212	0.812	10	30		ACEERN
Cn1ccc2c1C=CC(=O)C2=O	238550505	573873596	/nfs/dbraw/zinc/87/35/96/573873596.db2.gz	YESQPSMDVOVLQB-UHFFFAOYSA-N	0	0	161.160	0.804	10	30		ACEERN
CC(C)C[C@@H]1O[C@H]1C=O	238163232	573873658	/nfs/dbraw/zinc/87/36/58/573873658.db2.gz	XAAMQNSLMJCNOO-BQBZGAKWSA-N	0	0	128.171	0.999	10	30		ACEERN
CC(C)(C#N)NC(=O)N[C@@H]1CCOC1	87312161	573874733	/nfs/dbraw/zinc/87/47/33/573874733.db2.gz	UZQMYAVFUAWYJT-SSDOTTSWSA-N	0	0	197.238	0.377	10	30		ACEERN
COC[C@H](CC#N)N1CCN(C)CC1	259624670	573874793	/nfs/dbraw/zinc/87/47/93/573874793.db2.gz	HNKSITAPHRMPQN-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
CC[C@@H](C#N)NC(=O)N[C@H]1CCOC1	87312177	573877065	/nfs/dbraw/zinc/87/70/65/573877065.db2.gz	VXVHAYCBYWXAMM-YUMQZZPRSA-N	0	0	197.238	0.377	10	30		ACEERN
N#Cc1nc(N)n2c1CCCC2	259218377	573877070	/nfs/dbraw/zinc/87/70/70/573877070.db2.gz	BWCLDBVBWKDQAN-UHFFFAOYSA-N	0	0	162.196	0.673	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)N[C@@H]1CCOC1	87312198	573877120	/nfs/dbraw/zinc/87/71/20/573877120.db2.gz	HVTCNUQXOGXVGF-HTQZYQBOSA-N	0	0	197.238	0.329	10	30		ACEERN
C[C@@H](C#N)N1CCCN(C)C1=O	259575931	573878912	/nfs/dbraw/zinc/87/89/12/573878912.db2.gz	DQORZQMDEOSSDH-ZETCQYMHSA-N	0	0	167.212	0.656	10	30		ACEERN
Cc1nc2c(c(=O)[nH]1)C[C@H](C#N)C2	259575945	573877129	/nfs/dbraw/zinc/87/71/29/573877129.db2.gz	DQXKQJIBWHUYFT-LURJTMIESA-N	0	0	175.191	0.729	10	30		ACEERN
C[C@@H](CC#N)NC(=O)N[C@@H]1CCOC1	87312209	573876575	/nfs/dbraw/zinc/87/65/75/573876575.db2.gz	JRJWTLZZMZJIHZ-JGVFFNPUSA-N	0	0	197.238	0.377	10	30		ACEERN
Cc1nc2c(c(=O)[nH]1)C[C@@H](C#N)C2	259575949	573876691	/nfs/dbraw/zinc/87/66/91/573876691.db2.gz	DQXKQJIBWHUYFT-ZCFIWIBFSA-N	0	0	175.191	0.729	10	30		ACEERN
Cc1nc(N)cn1CCC#N	238551942	573876714	/nfs/dbraw/zinc/87/67/14/573876714.db2.gz	VZLOWKUZCPCYMM-UHFFFAOYSA-N	0	0	150.185	0.687	10	30		ACEERN
Cn1ccc2ncc(C#N)nc21	238552415	573876801	/nfs/dbraw/zinc/87/68/01/573876801.db2.gz	IWHNUMBLLUNIGF-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
CCC#CC[C@H](CO)OC	238176479	573876812	/nfs/dbraw/zinc/87/68/12/573876812.db2.gz	JAZGDYDAHGWEOO-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
N#CCNC(=O)NC1CCCC1	87312157	573876815	/nfs/dbraw/zinc/87/68/15/573876815.db2.gz	RNKIBMYMADITDQ-UHFFFAOYSA-N	0	0	167.212	0.752	10	30		ACEERN
Cc1ccsc1CN/C(N)=N/O	87311414	573876845	/nfs/dbraw/zinc/87/68/45/573876845.db2.gz	PSXKKOCIAILCIM-UHFFFAOYSA-N	0	0	185.252	0.850	10	30		ACEERN
COC[C@@H](CC#N)N1CCN(C)CC1	259624671	573876949	/nfs/dbraw/zinc/87/69/49/573876949.db2.gz	HNKSITAPHRMPQN-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
CC=CC(=O)C(C)=O	101731167	573876979	/nfs/dbraw/zinc/87/69/79/573876979.db2.gz	LBAXHULUQAHTKP-UHFFFAOYSA-N	0	0	112.128	0.721	10	30		ACEERN
C=CCn1c(=O)[n-]c(F)c(F)c1=O	238552727	573880008	/nfs/dbraw/zinc/88/00/08/573880008.db2.gz	XIIBHVVSAIGNDT-UHFFFAOYSA-N	0	0	188.133	0.001	10	30		ACEERN
N#CCCNCc1cnco1	84413626	573879050	/nfs/dbraw/zinc/87/90/50/573879050.db2.gz	ZIYZRKISGHJPKT-UHFFFAOYSA-N	0	0	151.169	0.678	10	30		ACEERN
C/C(=N/NC(N)=S)c1ccoc1	87307924	573879065	/nfs/dbraw/zinc/87/90/65/573879065.db2.gz	LABLRQXJQHIXQB-UITAMQMPSA-N	0	0	183.236	0.837	10	30		ACEERN
C=C1CC(C)(NC(N)=O)C1	238175963	573878866	/nfs/dbraw/zinc/87/88/66/573878866.db2.gz	BHYCWQKDLWWTOJ-UHFFFAOYSA-N	0	0	140.186	0.763	10	30		ACEERN
C[C@H](C#N)CCO	80075708	573878894	/nfs/dbraw/zinc/87/88/94/573878894.db2.gz	XOJXZLAGXTXBEQ-YFKPBYRVSA-N	0	0	99.133	0.528	10	30		ACEERN
CC(C)(C#N)NC(=O)N[C@H]1CCOC1	87312162	573878957	/nfs/dbraw/zinc/87/89/57/573878957.db2.gz	UZQMYAVFUAWYJT-ZETCQYMHSA-N	0	0	197.238	0.377	10	30		ACEERN
CC[C@@H](C#N)NC(=O)N[C@@H]1CCOC1	87312173	573879031	/nfs/dbraw/zinc/87/90/31/573879031.db2.gz	VXVHAYCBYWXAMM-JGVFFNPUSA-N	0	0	197.238	0.377	10	30		ACEERN
CNC(=O)C[C@@H](C#N)c1cccnc1	76581345	573879969	/nfs/dbraw/zinc/87/99/69/573879969.db2.gz	WSJUQYPZIJGYBE-VIFPVBQESA-N	0	0	189.218	0.825	10	30		ACEERN
C=C[C@@H]([NH2+]CCOC1CC1)C(=O)[O-]	715039487	573880041	/nfs/dbraw/zinc/88/00/41/573880041.db2.gz	INAUOGYRYSSBSG-MRVPVSSYSA-N	0	0	185.223	0.394	10	30		ACEERN
CSC(=N)NCl	80172624	573880051	/nfs/dbraw/zinc/88/00/51/573880051.db2.gz	ZJAVVVPGTQSMOQ-UHFFFAOYSA-N	0	0	124.596	0.818	10	30		ACEERN
Cc1cn2cc(C#CCO)ccc2n1	238553827	573880266	/nfs/dbraw/zinc/88/02/66/573880266.db2.gz	AQYQOOUPAVVQDH-UHFFFAOYSA-N	0	0	186.214	0.987	10	30		ACEERN
C=C(CC(=O)[O-])[C@@H]1CC[NH2+]C1	258170447	573880322	/nfs/dbraw/zinc/88/03/22/573880322.db2.gz	LLBBORWBBYGLMG-SSDOTTSWSA-N	0	0	155.197	0.627	10	30		ACEERN
CC(C)[C@@H]1[C@H](O)[C@@H](O)C=C[C@@]1(C)C=O	238177776	573881227	/nfs/dbraw/zinc/88/12/27/573881227.db2.gz	DAWRNNOUHKIJDK-ZDCRXTMVSA-N	0	0	198.262	0.755	10	30		ACEERN
CC1(C)CC(=O)C=C[C@@H]1O	238178944	573881250	/nfs/dbraw/zinc/88/12/50/573881250.db2.gz	HURJRDNINPHGIN-ZETCQYMHSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CC[C@](C)(CO)C1(C)OCCO1	238178242	573881663	/nfs/dbraw/zinc/88/16/63/573881663.db2.gz	GYNIFYHSHNYNIF-SECBINFHSA-N	0	0	184.235	0.771	10	30		ACEERN
CCC#C[C@H](O)CC(=O)OC	238178540	573881444	/nfs/dbraw/zinc/88/14/44/573881444.db2.gz	PSBGEXMARKVWEU-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
CNC(=O)CC[C@@H](C)C#N	76579654	573881452	/nfs/dbraw/zinc/88/14/52/573881452.db2.gz	NZJCDEBKGRPCIY-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
C#CCSc1[nH]c(=O)ncc1C	238553652	573881498	/nfs/dbraw/zinc/88/14/98/573881498.db2.gz	RJHQQJQLXYQEQG-UHFFFAOYSA-N	0	0	180.232	0.804	10	30		ACEERN
CC1([C@@H](C=O)CC=O)OCCO1	238178383	573881505	/nfs/dbraw/zinc/88/15/05/573881505.db2.gz	HXHBSPQIJLDFRC-SSDOTTSWSA-N	0	0	172.180	0.154	10	30		ACEERN
CNC(=O)C[C@@H](C#N)c1ccncc1	76581350	573881549	/nfs/dbraw/zinc/88/15/49/573881549.db2.gz	WRJPGVSHZVPNGB-VIFPVBQESA-N	0	0	189.218	0.825	10	30		ACEERN
CNC(=O)C[C@H](C#N)c1ccccn1	76581343	573881557	/nfs/dbraw/zinc/88/15/57/573881557.db2.gz	HTZLLWYXUVUEMQ-MRVPVSSYSA-N	0	0	189.218	0.825	10	30		ACEERN
Cc1cn2c(C#N)cnc(N)c2n1	238552890	573881673	/nfs/dbraw/zinc/88/16/73/573881673.db2.gz	VIKKJXUEMYLDPP-UHFFFAOYSA-N	0	0	173.179	0.492	10	30		ACEERN
C#CC[C@H](COC)NC(=O)[C@H](C)C#N	716326841	573881617	/nfs/dbraw/zinc/88/16/17/573881617.db2.gz	DMBQYKBZMICAOY-RKDXNWHRSA-N	0	0	194.234	0.301	10	30		ACEERN
C#C[C@H](O)[C@@H](CC=C)C1(C)OCCO1	238178341	573881636	/nfs/dbraw/zinc/88/16/36/573881636.db2.gz	KSXYNGOMWYBUIW-ZJUUUORDSA-N	0	0	196.246	0.936	10	30		ACEERN
N#CCc1nn2cc[nH]c2c1C#N	238553902	573881639	/nfs/dbraw/zinc/88/16/39/573881639.db2.gz	OOXOKDPUOHUISG-UHFFFAOYSA-N	0	0	171.163	0.600	10	30		ACEERN
Cc1cccc2nc(C#N)nn12	259579253	573881718	/nfs/dbraw/zinc/88/17/18/573881718.db2.gz	UIBGERDNXAFFQK-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CC1(C)OC[C@H](CC(C#N)C=O)O1	238177694	573881722	/nfs/dbraw/zinc/88/17/22/573881722.db2.gz	ZYYSLNMWTOPBQW-SFYZADRCSA-N	0	0	183.207	0.867	10	30		ACEERN
CCC#C[C@@H](O)C(C)=O	238177722	573881744	/nfs/dbraw/zinc/88/17/44/573881744.db2.gz	ILBFQMKTDZHKJW-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CCC#C[C@@H](O)CC(=O)OC	238177806	573881748	/nfs/dbraw/zinc/88/17/48/573881748.db2.gz	PSBGEXMARKVWEU-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
CC=C(OC(C)=O)C(C)=O	238177924	573881776	/nfs/dbraw/zinc/88/17/76/573881776.db2.gz	HFDZJTUUMJVFPY-ZETCQYMHSA-N	0	0	142.154	0.693	10	30		ACEERN
CC1([C@H](O)CC=O)CC1	238178839	573881856	/nfs/dbraw/zinc/88/18/56/573881856.db2.gz	NOWHXRRAQWVMAP-ZCFIWIBFSA-N	0	0	128.171	0.736	10	30		ACEERN
CNC(=O)C[C@@H](C#N)c1ccccn1	76581340	573881857	/nfs/dbraw/zinc/88/18/57/573881857.db2.gz	HTZLLWYXUVUEMQ-QMMMGPOBSA-N	0	0	189.218	0.825	10	30		ACEERN
C#CC[C@](C)(C=O)C1(C)OCCO1	238178933	573881899	/nfs/dbraw/zinc/88/18/99/573881899.db2.gz	LCOJQKSSMXLWIO-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
O=CCC1=CC(=O)C=CC1=O	102010956	573882894	/nfs/dbraw/zinc/88/28/94/573882894.db2.gz	ASUJAUIGVFBHKZ-UHFFFAOYSA-N	0	0	150.133	0.210	10	30		ACEERN
C/N=C1\CCC(=O)N1C	80135645	573881977	/nfs/dbraw/zinc/88/19/77/573881977.db2.gz	ZBTWOTPYOIYOGK-FNORWQNLSA-N	0	0	126.159	0.267	10	30		ACEERN
CNC(=O)C[C@H](C#N)C(C)C	76579724	573881984	/nfs/dbraw/zinc/88/19/84/573881984.db2.gz	BUNBBARLHXKMKP-SSDOTTSWSA-N	0	0	154.213	0.918	10	30		ACEERN
Cn1cnc2cc([C@H](N)C=O)ccc21	259579321	573881985	/nfs/dbraw/zinc/88/19/85/573881985.db2.gz	ZDBFDRNIGRZHOX-MRVPVSSYSA-N	0	0	189.218	0.772	10	30		ACEERN
C#CC#CC(C)(C)O	37628796	573881986	/nfs/dbraw/zinc/88/19/86/573881986.db2.gz	FZKZKWGVQDXGQY-UHFFFAOYSA-N	0	0	108.140	0.394	10	30		ACEERN
CC1(C)CC(=O)C=C[C@H]1O	238179062	573882025	/nfs/dbraw/zinc/88/20/25/573882025.db2.gz	HURJRDNINPHGIN-SSDOTTSWSA-N	0	0	140.182	0.903	10	30		ACEERN
C=C1COC(C)(C)OC[C@@H]1O	238178057	573882076	/nfs/dbraw/zinc/88/20/76/573882076.db2.gz	PHSWJXNIOBTMKV-ZETCQYMHSA-N	0	0	158.197	0.686	10	30		ACEERN
N#Cc1csc([C@@H]([NH3+])C(=O)[O-])c1	238556038	573882095	/nfs/dbraw/zinc/88/20/95/573882095.db2.gz	AKBVBALDYKPQST-ZCFIWIBFSA-N	0	0	182.204	0.704	10	30		ACEERN
CNC(=O)C[C@H](C#N)c1cccnc1	76581348	573882101	/nfs/dbraw/zinc/88/21/01/573882101.db2.gz	WSJUQYPZIJGYBE-SECBINFHSA-N	0	0	189.218	0.825	10	30		ACEERN
C#C[C@@H](O)[C@H](CC=C)C1(C)OCCO1	238177410	573882113	/nfs/dbraw/zinc/88/21/13/573882113.db2.gz	KSXYNGOMWYBUIW-VHSXEESVSA-N	0	0	196.246	0.936	10	30		ACEERN
C#CC[C@@](C)(C=O)C1(C)OCCO1	238178207	573882225	/nfs/dbraw/zinc/88/22/25/573882225.db2.gz	LCOJQKSSMXLWIO-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
O=CCN1CCSCC1	102060812	573882287	/nfs/dbraw/zinc/88/22/87/573882287.db2.gz	LGXFDVDUXLYYBE-UHFFFAOYSA-N	0	0	145.227	0.234	10	30		ACEERN
CC1(C)OC[C@H]([C@@H](O)CC=O)O1	238179049	573882329	/nfs/dbraw/zinc/88/23/29/573882329.db2.gz	SBEHNBXMINSOFT-NKWVEPMBSA-N	0	0	174.196	0.088	10	30		ACEERN
N/N=C1/[C@H](O)c2ccccc2N1O	238552560	573882331	/nfs/dbraw/zinc/88/23/31/573882331.db2.gz	LUYITTSGFPOTEH-JAGWFPCYSA-N	0	0	179.179	0.201	10	30		ACEERN
C=CCNC(=O)COC1CCC1	717675897	573882423	/nfs/dbraw/zinc/88/24/23/573882423.db2.gz	BTCWPTRVOPGNQS-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
CC(C)N=NC1N=NC(=O)N1	238177669	573882435	/nfs/dbraw/zinc/88/24/35/573882435.db2.gz	RTNFHOQEFZYKHZ-UHFFFAOYSA-N	0	0	155.161	0.318	10	30		ACEERN
CC1([C@H](C=O)CC=O)OCCO1	238177453	573882481	/nfs/dbraw/zinc/88/24/81/573882481.db2.gz	HXHBSPQIJLDFRC-ZETCQYMHSA-N	0	0	172.180	0.154	10	30		ACEERN
CC1(C(=O)NC/C(N)=N/O)CCCC1	87318813	573883224	/nfs/dbraw/zinc/88/32/24/573883224.db2.gz	AIXVEFFZRSSPKY-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
C=CC(=O)[C@H](O)CC	101867733	573882539	/nfs/dbraw/zinc/88/25/39/573882539.db2.gz	ZWFSKVZACXTELI-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
CC(=O)C=C1N[C@H](C(C)C)C(=O)O1	238177539	573882544	/nfs/dbraw/zinc/88/25/44/573882544.db2.gz	VKFAZZJHLAUFBJ-RXLGXGPVSA-N	0	0	183.207	0.588	10	30		ACEERN
CC1(C)OC(=O)[C@@H]2C(=O)C=C21	238177355	573882567	/nfs/dbraw/zinc/88/25/67/573882567.db2.gz	TYLJTKWIIGMPQA-LURJTMIESA-N	0	0	152.149	0.447	10	30		ACEERN
CNC(=O)C[C@@H](C#N)C(C)C	76579723	573882587	/nfs/dbraw/zinc/88/25/87/573882587.db2.gz	BUNBBARLHXKMKP-ZETCQYMHSA-N	0	0	154.213	0.918	10	30		ACEERN
NN=C1Nc2nncc3cccc1c23	238552729	573882614	/nfs/dbraw/zinc/88/26/14/573882614.db2.gz	UEUBQMDKPSNJIZ-UHFFFAOYSA-N	0	0	185.190	0.676	10	30		ACEERN
C#CC[C@@H](C=O)C1(C)OCCO1	238177334	573882686	/nfs/dbraw/zinc/88/26/86/573882686.db2.gz	PKFGLBKHRUSHCP-QMMMGPOBSA-N	0	0	168.192	0.588	10	30		ACEERN
CC(C)=N[C@@H]1CCCNC1=O	238178974	573882701	/nfs/dbraw/zinc/88/27/01/573882701.db2.gz	KNEYALNXDZWLBB-SSDOTTSWSA-N	0	0	154.213	0.746	10	30		ACEERN
C=CC(=O)SCCCO	101978124	573882726	/nfs/dbraw/zinc/88/27/26/573882726.db2.gz	UPQIWBPYYXOUTQ-UHFFFAOYSA-N	0	0	146.211	0.815	10	30		ACEERN
CCCCN1C(=O)COC[C@H]1C#N	259218987	573882734	/nfs/dbraw/zinc/88/27/34/573882734.db2.gz	GQUIAGWCWJPVNN-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
Cc1cnc(C)c(OCC=O)n1	222775781	573883228	/nfs/dbraw/zinc/88/32/28/573883228.db2.gz	FLVXKAKEWBLGGK-UHFFFAOYSA-N	0	0	166.180	0.671	10	30		ACEERN
Cn1nccc1Nc1noc(C#N)n1	259579026	573882788	/nfs/dbraw/zinc/88/27/88/573882788.db2.gz	BEBUTHYVUVOZTM-UHFFFAOYSA-N	0	0	190.166	0.418	10	30		ACEERN
C#C[C@H](O)[C@H](CC=C)C1(C)OCCO1	238177380	573883195	/nfs/dbraw/zinc/88/31/95/573883195.db2.gz	KSXYNGOMWYBUIW-UWVGGRQHSA-N	0	0	196.246	0.936	10	30		ACEERN
CC1(C)OC(=O)[C@H]2C(=O)C=C21	238177695	573883199	/nfs/dbraw/zinc/88/31/99/573883199.db2.gz	TYLJTKWIIGMPQA-ZCFIWIBFSA-N	0	0	152.149	0.447	10	30		ACEERN
C#CC[C@H](O)C[C@H]1COC(C)(C)O1	238177773	573883122	/nfs/dbraw/zinc/88/31/22/573883122.db2.gz	XMPDUFJJAXWNDO-IUCAKERBSA-N	0	0	184.235	0.912	10	30		ACEERN
[NH3+]C1(C#CC2(C(=O)[O-])CC2)CC1	238553192	573883149	/nfs/dbraw/zinc/88/31/49/573883149.db2.gz	JPIQHXNCTXYPNY-UHFFFAOYSA-N	0	0	165.192	0.346	10	30		ACEERN
Cc1csc2nn(CC#N)c(=O)n12	238556141	573884840	/nfs/dbraw/zinc/88/48/40/573884840.db2.gz	LRNOMWIIFWAFRW-UHFFFAOYSA-N	0	0	194.219	0.390	10	30		ACEERN
N#C[C@@H](Cc1c[nH]cn1)c1c[nH]cn1	238555529	573885093	/nfs/dbraw/zinc/88/50/93/573885093.db2.gz	NSFDUMDZMHUMOX-SSDOTTSWSA-N	0	0	187.206	0.983	10	30		ACEERN
O=CCc1cnc(C[C@@H]2CCOC2)o1	257893555	573885119	/nfs/dbraw/zinc/88/51/19/573885119.db2.gz	BGJSITYEKHQSEO-QMMMGPOBSA-N	0	0	195.218	0.995	10	30		ACEERN
C#CC[C@@H](O)c1ncc[nH]1	87340167	573888671	/nfs/dbraw/zinc/88/86/71/573888671.db2.gz	RTTBODGSQKIFDG-ZCFIWIBFSA-N	0	0	136.154	0.466	10	30		ACEERN
N#Cc1cc([C@@H](N)c2ccccn2)[nH]n1	259579795	573888968	/nfs/dbraw/zinc/88/89/68/573888968.db2.gz	YVHTYIWJJVBFGL-JTQLQIEISA-N	0	0	199.217	0.724	10	30		ACEERN
C=C[C@H](CO)CCCCO	80228157	573886648	/nfs/dbraw/zinc/88/66/48/573886648.db2.gz	FKRFWRMGCSEJQS-QMMMGPOBSA-N	0	0	144.214	0.944	10	30		ACEERN
Cn1ccc(CC=O)c1	238549518	573886785	/nfs/dbraw/zinc/88/67/85/573886785.db2.gz	UGSNKLRADUEOMH-UHFFFAOYSA-N	0	0	123.155	0.767	10	30		ACEERN
Cc1nc(N)sc1C[C@@H]1CO1	238554673	573887828	/nfs/dbraw/zinc/88/78/28/573887828.db2.gz	ZOHAMCQMJSTBTJ-RXMQYKEDSA-N	0	0	170.237	0.975	10	30		ACEERN
N#CNC1=NCc2ccccc2CN1	238554305	573886843	/nfs/dbraw/zinc/88/68/43/573886843.db2.gz	QJMKVARZMXAULT-UHFFFAOYSA-N	0	0	186.218	0.716	10	30		ACEERN
CC(C)Cn1ccnc1/C(N)=N/O	87344148	573886892	/nfs/dbraw/zinc/88/68/92/573886892.db2.gz	GHFQRIXJZNIXSX-UHFFFAOYSA-N	0	0	182.227	0.634	10	30		ACEERN
N#C[C@H]1C(=O)NC(=N)C12CCCC2	238560654	573886917	/nfs/dbraw/zinc/88/69/17/573886917.db2.gz	FSMIJJRMZYBNDC-LURJTMIESA-N	0	0	177.207	0.794	10	30		ACEERN
N#C/N=C(/NC#N)c1ccccc1	238554213	573886929	/nfs/dbraw/zinc/88/69/29/573886929.db2.gz	WCVOTCJIJQOMBT-UHFFFAOYSA-N	0	0	170.175	0.985	10	30		ACEERN
N#Cc1nccc(N2CCCN2)n1	307123003	573887100	/nfs/dbraw/zinc/88/71/00/573887100.db2.gz	NGDNDMNPGOZLOY-UHFFFAOYSA-N	0	0	175.195	0.063	10	30		ACEERN
OCCC[C@@H]1O[C@@H]1CCCO	144900149	573887215	/nfs/dbraw/zinc/88/72/15/573887215.db2.gz	OQFRIKCZEHJOEC-OCAPTIKFSA-N	0	0	160.213	0.299	10	30		ACEERN
N/C(=N/O)c1nccn1CC(F)F	87344051	573887234	/nfs/dbraw/zinc/88/72/34/573887234.db2.gz	LZHILZAZOIGNKA-UHFFFAOYSA-N	0	0	190.153	0.243	10	30		ACEERN
C#CCN(CC1CC1)C(N)=O	125369835	573887244	/nfs/dbraw/zinc/88/72/44/573887244.db2.gz	FSONEZLRKTVARX-UHFFFAOYSA-N	0	0	152.197	0.410	10	30		ACEERN
CCN1CC(n2cc(CC#N)cn2)C1	257892767	573887271	/nfs/dbraw/zinc/88/72/71/573887271.db2.gz	XJAMKMUCANQTQL-UHFFFAOYSA-N	0	0	190.250	0.826	10	30		ACEERN
O=C[C@@H]1C=CCO1	101968093	573887285	/nfs/dbraw/zinc/88/72/85/573887285.db2.gz	OPSFCABNRQOXMO-YFKPBYRVSA-N	0	0	98.101	0.140	10	30		ACEERN
C#CC(=O)c1ncc[nH]1	87339336	573887303	/nfs/dbraw/zinc/88/73/03/573887303.db2.gz	PJLYGYPUBADOSZ-UHFFFAOYSA-N	0	0	120.111	0.226	10	30		ACEERN
N#CC[C@H]1CCCN[C@@H]1C#N	238549575	573887402	/nfs/dbraw/zinc/88/74/02/573887402.db2.gz	IJXOVPDIOSIESK-HTQZYQBOSA-N	0	0	149.197	0.792	10	30		ACEERN
CC1(C)OC[C@H]([C@H](O)CC=O)O1	238179656	573887404	/nfs/dbraw/zinc/88/74/04/573887404.db2.gz	SBEHNBXMINSOFT-RNFRBKRXSA-N	0	0	174.196	0.088	10	30		ACEERN
Cc1nc(N)sc1C[C@H]1CO1	238554718	573887456	/nfs/dbraw/zinc/88/74/56/573887456.db2.gz	ZOHAMCQMJSTBTJ-YFKPBYRVSA-N	0	0	170.237	0.975	10	30		ACEERN
CC#CC[C@@H](NN)[C@H](CC)OC	122987993	573887468	/nfs/dbraw/zinc/88/74/68/573887468.db2.gz	KLCOIIPHMQQGKX-BDAKNGLRSA-N	0	0	170.256	0.657	10	30		ACEERN
C=CC[C@H](C)[N@H+](CCO)CC(=O)[O-]	715043807	573888211	/nfs/dbraw/zinc/88/82/11/573888211.db2.gz	PSTVDGCJEBUFID-QMMMGPOBSA-N	0	0	187.239	0.330	10	30		ACEERN
N#Cc1cc(NC2CC(O)C2)ccn1	84443525	573887638	/nfs/dbraw/zinc/88/76/38/573887638.db2.gz	KCGGCXJRSFHMHK-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
Cc1nc(C)c(C[C@@H](N)C#N)[nH]1	259579651	573887644	/nfs/dbraw/zinc/88/76/44/573887644.db2.gz	DZGWBWRHJQMQMJ-SSDOTTSWSA-N	0	0	164.212	0.420	10	30		ACEERN
O=C[C@H]1C=CCO1	101968090	573887676	/nfs/dbraw/zinc/88/76/76/573887676.db2.gz	OPSFCABNRQOXMO-RXMQYKEDSA-N	0	0	98.101	0.140	10	30		ACEERN
COCCCn1ccnc1/C(N)=N/O	87344121	573887814	/nfs/dbraw/zinc/88/78/14/573887814.db2.gz	JCNDDQJDKHKNNI-UHFFFAOYSA-N	0	0	198.226	0.014	10	30		ACEERN
C[C@@H](CC=O)CCCO	80270367	573887832	/nfs/dbraw/zinc/88/78/32/573887832.db2.gz	KXDATBUHUVADMQ-SSDOTTSWSA-N	0	0	130.187	0.984	10	30		ACEERN
Nc1nnsc1CS	257892976	573887942	/nfs/dbraw/zinc/88/79/42/573887942.db2.gz	JEFCXSHRYIMKDV-UHFFFAOYSA-N	0	0	147.228	0.550	10	30		ACEERN
CC(C)=N[C@H]1CCCNC1=O	238179109	573887953	/nfs/dbraw/zinc/88/79/53/573887953.db2.gz	KNEYALNXDZWLBB-ZETCQYMHSA-N	0	0	154.213	0.746	10	30		ACEERN
O=CC/C=C\[C@@H]1CCS(=O)(=O)C1	258172749	573888046	/nfs/dbraw/zinc/88/80/46/573888046.db2.gz	LNLHPJBWNQKXQG-XKKRXVNHSA-N	0	0	188.248	0.566	10	30		ACEERN
N/C(=N/O)c1nccn1CC1CC1	87344117	573888273	/nfs/dbraw/zinc/88/82/73/573888273.db2.gz	BRYDPWOQWIRXSZ-UHFFFAOYSA-N	0	0	180.211	0.388	10	30		ACEERN
C[S@@](=O)NCc1cccc(C#N)c1	307123063	573888286	/nfs/dbraw/zinc/88/82/86/573888286.db2.gz	WSORWKQNELXGHK-CYBMUJFWSA-N	0	0	194.259	0.941	10	30		ACEERN
CCS(=O)(=O)CS	259220526	573888303	/nfs/dbraw/zinc/88/83/03/573888303.db2.gz	MHJFFCYRELKECC-UHFFFAOYSA-N	0	0	140.229	0.308	10	30		ACEERN
C[C@@H](CO)N(C)c1ccncc1C#N	307122781	573888310	/nfs/dbraw/zinc/88/83/10/573888310.db2.gz	MQQDGYSXNDGJRA-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
O=CCc1cnc(C[C@H]2CCOC2)o1	257893553	573888340	/nfs/dbraw/zinc/88/83/40/573888340.db2.gz	BGJSITYEKHQSEO-MRVPVSSYSA-N	0	0	195.218	0.995	10	30		ACEERN
Cc1nc(C)c(C[C@H](N)C#N)[nH]1	259579655	573888341	/nfs/dbraw/zinc/88/83/41/573888341.db2.gz	DZGWBWRHJQMQMJ-ZETCQYMHSA-N	0	0	164.212	0.420	10	30		ACEERN
CC(C)n1c(N)c(C#N)cnc1=O	238180182	573888358	/nfs/dbraw/zinc/88/83/58/573888358.db2.gz	IMMFWZMPCZRSPP-UHFFFAOYSA-N	0	0	178.195	0.278	10	30		ACEERN
O=C1CO[C@@H](O)C=C1Cl	80299832	573888376	/nfs/dbraw/zinc/88/83/76/573888376.db2.gz	IGMQAWRMDKAASU-RXMQYKEDSA-N	0	0	148.545	0.027	10	30		ACEERN
C[C@H](CC=O)CCCO	80270364	573888421	/nfs/dbraw/zinc/88/84/21/573888421.db2.gz	KXDATBUHUVADMQ-ZETCQYMHSA-N	0	0	130.187	0.984	10	30		ACEERN
C#CCC[C@@H](O)c1ncc[nH]1	87340315	573888444	/nfs/dbraw/zinc/88/84/44/573888444.db2.gz	LFANISLZODJRIU-SSDOTTSWSA-N	0	0	150.181	0.857	10	30		ACEERN
COC(=O)C[C@@H](O)C(C)(C)C#N	144806266	573888458	/nfs/dbraw/zinc/88/84/58/573888458.db2.gz	MVNXLTBXKCLPLI-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
N/C(=N/O)c1nccn1CC1CCC1	87344188	573888523	/nfs/dbraw/zinc/88/85/23/573888523.db2.gz	MGKCBTIUHPRMSW-UHFFFAOYSA-N	0	0	194.238	0.778	10	30		ACEERN
O=C(CS)OC[C@H]1CCCO1	144903516	573888534	/nfs/dbraw/zinc/88/85/34/573888534.db2.gz	OEWVZXXIWUWJQA-ZCFIWIBFSA-N	0	0	176.237	0.638	10	30		ACEERN
CC12COC(CCC=O)(OC1)OC2	238182196	573888580	/nfs/dbraw/zinc/88/85/80/573888580.db2.gz	IWMLDSYTSFAKHK-UHFFFAOYSA-N	0	0	186.207	0.703	10	30		ACEERN
N#Cc1nccn1CCC=O	87338952	573888596	/nfs/dbraw/zinc/88/85/96/573888596.db2.gz	NTUMHTJTBIWRQH-UHFFFAOYSA-N	0	0	149.153	0.344	10	30		ACEERN
N#CCCn1ccnc1C#N	87338536	573888619	/nfs/dbraw/zinc/88/86/19/573888619.db2.gz	RIIOQLIBPPUWCM-UHFFFAOYSA-N	0	0	146.153	0.668	10	30		ACEERN
CC(C)[C@H]1S/C(=N\O)NC1=O	238182190	573888658	/nfs/dbraw/zinc/88/86/58/573888658.db2.gz	USFYIRZTUVPXBA-SCSAIBSYSA-N	0	0	174.225	0.619	10	30		ACEERN
CC[C@@H](C#N)NC1CC(O)C1	84443425	573888690	/nfs/dbraw/zinc/88/86/90/573888690.db2.gz	VJBUYLDGZFIIST-KKMMWDRVSA-N	0	0	154.213	0.401	10	30		ACEERN
C=C(CO)C(OC)OC	197119735	573888758	/nfs/dbraw/zinc/88/87/58/573888758.db2.gz	OSNAAOUTCXVUON-UHFFFAOYSA-N	0	0	132.159	0.154	10	30		ACEERN
N#Cc1ccc(N)c(N2CC(O)C2)c1	307128720	573888771	/nfs/dbraw/zinc/88/87/71/573888771.db2.gz	JPJNWIKKLLWPOH-UHFFFAOYSA-N	0	0	189.218	0.321	10	30		ACEERN
C=C[C@H](CCO)OC(C)=O	238179575	573888781	/nfs/dbraw/zinc/88/87/81/573888781.db2.gz	SJNBUQODOWCXRU-SSDOTTSWSA-N	0	0	144.170	0.487	10	30		ACEERN
COC1=CC(=O)C2=C(CCCN2)C1=O	144918535	573888861	/nfs/dbraw/zinc/88/88/61/573888861.db2.gz	NOQWGOIAZDVOLQ-UHFFFAOYSA-N	0	0	193.202	0.306	10	30		ACEERN
N#C[C@H](Cc1c[nH]cn1)c1c[nH]cn1	238560888	573888921	/nfs/dbraw/zinc/88/89/21/573888921.db2.gz	NSFDUMDZMHUMOX-ZETCQYMHSA-N	0	0	187.206	0.983	10	30		ACEERN
CC1=C[C@@H]2O[C@@H]2[C@@](C)(O)C1=O	238179508	573888925	/nfs/dbraw/zinc/88/89/25/573888925.db2.gz	MPGDVPPWJJRDKG-GEVIPFJHSA-N	0	0	154.165	0.034	10	30		ACEERN
CC12CC(CC=O)(CO1)CO2	238179869	573888931	/nfs/dbraw/zinc/88/89/31/573888931.db2.gz	QBYHNMHTFLPHBF-UHFFFAOYSA-N	0	0	156.181	0.729	10	30		ACEERN
CC(=O)[C@@]1(C#N)CCCC1=O	238182197	573888946	/nfs/dbraw/zinc/88/89/46/573888946.db2.gz	JKPSXCMVKGMHSY-QMMMGPOBSA-N	0	0	151.165	0.838	10	30		ACEERN
CC[C@@H](C)N1CC[C@](N)(C#N)C1	259222650	573888963	/nfs/dbraw/zinc/88/89/63/573888963.db2.gz	DBCXVDZQDXSWJN-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
CC[C@@H](C)n1ccnc1/C(N)=N/O	87344153	573888994	/nfs/dbraw/zinc/88/89/94/573888994.db2.gz	FODSEAFNKIVVIV-ZCFIWIBFSA-N	0	0	182.227	0.949	10	30		ACEERN
CC[C@H](C)n1ccnc1/C(N)=N/O	87344155	573889180	/nfs/dbraw/zinc/88/91/80/573889180.db2.gz	FODSEAFNKIVVIV-LURJTMIESA-N	0	0	182.227	0.949	10	30		ACEERN
C#C[C@]1([C@@H]2COC(C)(C)O2)O[C@@H]1C=O	238181076	573893958	/nfs/dbraw/zinc/89/39/58/573893958.db2.gz	QDBAQQLUMJAVIA-WEDXCCLWSA-N	0	0	196.202	0.108	10	30		ACEERN
CC(=NC#N)Nc1cc(C)nc(N)n1	144964794	573891790	/nfs/dbraw/zinc/89/17/90/573891790.db2.gz	HAWFCEUQRMYKKQ-UHFFFAOYSA-N	0	0	190.210	0.488	10	30		ACEERN
C[C@H](O)C#CBr	37632182	573892305	/nfs/dbraw/zinc/89/23/05/573892305.db2.gz	FQNYXYOCVNKAQT-BYPYZUCNSA-N	0	0	148.987	0.723	10	30		ACEERN
N#CN=CNc1cccc(N)n1	144965012	573891640	/nfs/dbraw/zinc/89/16/40/573891640.db2.gz	BXRVBANSHBOMRR-UHFFFAOYSA-N	0	0	161.168	0.394	10	30		ACEERN
N#Cc1ccnc(N2CC=CC2)n1	306355488	573891932	/nfs/dbraw/zinc/89/19/32/573891932.db2.gz	CGSJPRKRZDZLJJ-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
CC1=C[C@@]2(CO2)C(=O)C=C1	238181204	573892171	/nfs/dbraw/zinc/89/21/71/573892171.db2.gz	MCEKKINGJFHBOE-MRVPVSSYSA-N	0	0	136.150	0.841	10	30		ACEERN
O=C[C@]1(O)CCc2cccc(O)c2C1	257894865	573892398	/nfs/dbraw/zinc/89/23/98/573892398.db2.gz	XUGONSLZWHOZIS-NSHDSACASA-N	0	0	192.214	0.811	10	30		ACEERN
N#Cc1ccnc(NC2CC(O)C2)c1	84443808	573892572	/nfs/dbraw/zinc/89/25/72/573892572.db2.gz	CXCFTKVLUMPHCN-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CC[C@@H](C)N1CC[C@@](N)(C#N)C1	259222660	573892574	/nfs/dbraw/zinc/89/25/74/573892574.db2.gz	DBCXVDZQDXSWJN-RKDXNWHRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@]1(C=O)CCCS(=O)(=O)C1	257894728	573892665	/nfs/dbraw/zinc/89/26/65/573892665.db2.gz	NYAHGGRPPSHGDA-SSDOTTSWSA-N	0	0	176.237	0.400	10	30		ACEERN
NC(=O)C(=O)/C=C/c1ccccc1	80343532	573892670	/nfs/dbraw/zinc/89/26/70/573892670.db2.gz	DOUBKPPSLDULQG-VOTSOKGWSA-N	0	0	175.187	0.754	10	30		ACEERN
CC(C)[C@H]1OCC[C@H](C=O)O1	238180581	573892692	/nfs/dbraw/zinc/89/26/92/573892692.db2.gz	OBPIWMQXOPZWEN-SFYZADRCSA-N	0	0	158.197	0.973	10	30		ACEERN
C[NH2+][C@H](C(=O)[O-])C(C)(C)S	102251343	573892709	/nfs/dbraw/zinc/89/27/09/573892709.db2.gz	FSZFSIQRVNYBSI-SCSAIBSYSA-N	0	0	163.242	0.367	10	30		ACEERN
N#Cc1cnccc1[C@@H]([NH3+])C(=O)[O-]	238562168	573892720	/nfs/dbraw/zinc/89/27/20/573892720.db2.gz	ALUXDKFDQQMSON-SSDOTTSWSA-N	0	0	177.163	0.038	10	30		ACEERN
CO[C@H](C=O)CCCC=O	144956529	573892779	/nfs/dbraw/zinc/89/27/79/573892779.db2.gz	YMXSLFQSHMFZLE-ZETCQYMHSA-N	0	0	144.170	0.570	10	30		ACEERN
CC[C@H](C#N)C(=O)NC1CC(O)C1	84444808	573892784	/nfs/dbraw/zinc/89/27/84/573892784.db2.gz	SJAMNNQJCYWITL-JECWYVHBSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@]1(C=O)CCCS(=O)(=O)C1	257894729	573892830	/nfs/dbraw/zinc/89/28/30/573892830.db2.gz	NYAHGGRPPSHGDA-ZETCQYMHSA-N	0	0	176.237	0.400	10	30		ACEERN
N#CCN1CCC[C@@H]1CF	306350699	573892951	/nfs/dbraw/zinc/89/29/51/573892951.db2.gz	MLZGSSTUBJQNJU-SSDOTTSWSA-N	0	0	142.177	0.944	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@H]1CO	238182334	573892980	/nfs/dbraw/zinc/89/29/80/573892980.db2.gz	WVBSRHKZWGFGDO-RQJHMYQMSA-N	0	0	156.181	0.132	10	30		ACEERN
N#Cc1scc2c1NCC(=O)N2	259223085	573892991	/nfs/dbraw/zinc/89/29/91/573892991.db2.gz	BLJJMWWSQJQSTQ-UHFFFAOYSA-N	0	0	179.204	0.984	10	30		ACEERN
O=C[C@H]1C=CC=N1	102226947	573893055	/nfs/dbraw/zinc/89/30/55/573893055.db2.gz	TVBNTCAWWPRETB-RXMQYKEDSA-N	0	0	95.101	0.195	10	30		ACEERN
CC(C)[C@H]1OC[C@@H](C=O)O1	238180677	573893970	/nfs/dbraw/zinc/89/39/70/573893970.db2.gz	VDVRZDYSRDHRPQ-RQJHMYQMSA-N	0	0	144.170	0.583	10	30		ACEERN
N#C[C@H]1C[NH2+]C[C@@H]1c1ccc[nH]1	238563001	573894002	/nfs/dbraw/zinc/89/40/02/573894002.db2.gz	QQVQWMCOFWSOOB-YUMQZZPRSA-N	0	0	161.208	0.841	10	30		ACEERN
C[C@H](CCCO)NCC#N	87359818	573894016	/nfs/dbraw/zinc/89/40/16/573894016.db2.gz	OCIZDIVJXFPUCJ-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
C[C@@H](CCCO)NCC#N	87359817	573894065	/nfs/dbraw/zinc/89/40/65/573894065.db2.gz	OCIZDIVJXFPUCJ-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
O=CCc1nc(C[C@@H]2CCCO2)no1	257902404	573894122	/nfs/dbraw/zinc/89/41/22/573894122.db2.gz	DPQCFUNXTAXILH-ZETCQYMHSA-N	0	0	196.206	0.533	10	30		ACEERN
N#C[C@H]1CN2CC[C@@H]1C2	238562860	573894247	/nfs/dbraw/zinc/89/42/47/573894247.db2.gz	PFAUUHBCMMOTPG-RQJHMYQMSA-N	0	0	122.171	0.462	10	30		ACEERN
C[C@H](C#N)NC1CC(O)C1	84444577	573894257	/nfs/dbraw/zinc/89/42/57/573894257.db2.gz	WQKPRRNXUJAGQT-GRQBKTHUSA-N	0	0	140.186	0.011	10	30		ACEERN
NC(=S)/N=C/c1ncccc1N	238563497	573894286	/nfs/dbraw/zinc/89/42/86/573894286.db2.gz	NECQCEJQTVKQMO-NYYWCZLTSA-N	0	0	180.236	0.326	10	30		ACEERN
N#C[C@H]1CSC[C@@H](C#N)N1	238563583	573894327	/nfs/dbraw/zinc/89/43/27/573894327.db2.gz	DVJPDPIMBCZVSU-OLQVQODUSA-N	0	0	153.210	0.107	10	30		ACEERN
N#C[C@H]1C[C@H]2C=C[C@@H]1O2	238563713	573894363	/nfs/dbraw/zinc/89/43/63/573894363.db2.gz	AHQSHUPQQYFVER-QYNIQEEDSA-N	0	0	121.139	0.853	10	30		ACEERN
CC(C)[C@H]1NC(C)(C)N(O)C1=O	238175123	573894512	/nfs/dbraw/zinc/89/45/12/573894512.db2.gz	DPULOXTUUXOZOQ-ZCFIWIBFSA-N	0	0	172.228	0.568	10	30		ACEERN
NC(=S)/N=C/c1ccnnc1	238563472	573894784	/nfs/dbraw/zinc/89/47/84/573894784.db2.gz	OIBVILIEFXLDDP-FPYGCLRLSA-N	0	0	166.209	0.139	10	30		ACEERN
CC(C)(CC#N)NC(=O)[C@H]1CCOC1	259578350	573895792	/nfs/dbraw/zinc/89/57/92/573895792.db2.gz	FFWFVDUHQKRJFC-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#N)NC1CC(O)C1	84444576	573896792	/nfs/dbraw/zinc/89/67/92/573896792.db2.gz	WQKPRRNXUJAGQT-VTSJMVTISA-N	0	0	140.186	0.011	10	30		ACEERN
N#Cc1cc(CCCO)ccn1	166043341	573896867	/nfs/dbraw/zinc/89/68/67/573896867.db2.gz	MXBZSCRGSBIEGX-UHFFFAOYSA-N	0	0	162.192	0.878	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)NC1CC(O)C1	84444797	573897010	/nfs/dbraw/zinc/89/70/10/573897010.db2.gz	FLKDFXIWMCNUCL-AMDVSUOASA-N	0	0	196.250	0.422	10	30		ACEERN
N#Cc1c(N)n[nH]c1-c1cc[nH]c1	84443676	573897056	/nfs/dbraw/zinc/89/70/56/573897056.db2.gz	JACPGLQMMAQLLZ-UHFFFAOYSA-N	0	0	173.179	0.859	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CCC[NH2+]1	258175270	573897078	/nfs/dbraw/zinc/89/70/78/573897078.db2.gz	LTTQBZRNBFKLJH-ZCFIWIBFSA-N	0	0	141.170	0.379	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CCCC[NH2+]1	258174917	573897681	/nfs/dbraw/zinc/89/76/81/573897681.db2.gz	LQIYHVABTOUQQE-SSDOTTSWSA-N	0	0	155.197	0.769	10	30		ACEERN
C#C[C@@H](O)CC1(C)OCCO1	238174683	573897290	/nfs/dbraw/zinc/89/72/90/573897290.db2.gz	IUAIBBVRUBPCDV-SSDOTTSWSA-N	0	0	156.181	0.134	10	30		ACEERN
N/N=C/c1ccncc1	145026760	573897296	/nfs/dbraw/zinc/89/72/96/573897296.db2.gz	BLEQFIQOCMNEBW-WEVVVXLNSA-N	0	0	121.143	0.374	10	30		ACEERN
C=C[C@@H]1COC(=O)[C@@H]1C(C)=O	238174199	573897697	/nfs/dbraw/zinc/89/76/97/573897697.db2.gz	WZKBRWAEHMQAHS-RNFRBKRXSA-N	0	0	154.165	0.551	10	30		ACEERN
N#Cc1nccnc1NC1CC(O)C1	84443745	573897381	/nfs/dbraw/zinc/89/73/81/573897381.db2.gz	LYUZVJWHQVGQQY-UHFFFAOYSA-N	0	0	190.206	0.283	10	30		ACEERN
CCCNC(=O)CN(C)[C@H](C)C#N	44287128	573897393	/nfs/dbraw/zinc/89/73/93/573897393.db2.gz	QTSILXCQCZDOTE-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)N1C=C(N)C(=O)C1(C)C	238174782	573897413	/nfs/dbraw/zinc/89/74/13/573897413.db2.gz	DGYMVJHUFQDDNW-UHFFFAOYSA-N	0	0	168.240	0.858	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CCCC[NH2+]1	258174919	573897705	/nfs/dbraw/zinc/89/77/05/573897705.db2.gz	LQIYHVABTOUQQE-ZETCQYMHSA-N	0	0	155.197	0.769	10	30		ACEERN
N#Cc1cnc(C[NH2+]C2CC2)[n-]c1=O	84451889	573897535	/nfs/dbraw/zinc/89/75/35/573897535.db2.gz	UXJMYPZHHDGOKO-UHFFFAOYSA-N	0	0	190.206	0.306	10	30		ACEERN
CC1=N[C@@]12C=CC=CC2=O	238174139	573897556	/nfs/dbraw/zinc/89/75/56/573897556.db2.gz	UFQMAVUKCFBNFC-QMMMGPOBSA-N	0	0	133.150	0.895	10	30		ACEERN
C[C@H](C#N)N(C)CC(=O)NC(C)(C)C	44290458	573897558	/nfs/dbraw/zinc/89/75/58/573897558.db2.gz	HZVAYZHIAYPUOZ-MRVPVSSYSA-N	0	0	197.282	0.745	10	30		ACEERN
N#Cc1c(N)n[nH]c1-c1ccccn1	84449295	573897592	/nfs/dbraw/zinc/89/75/92/573897592.db2.gz	XSLGWCUDCUZTGC-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
Cn1nc(-c2cc[nH]c2)c(C#N)c1N	84450355	573899593	/nfs/dbraw/zinc/89/95/93/573899593.db2.gz	HPMUHANFDGMXSI-UHFFFAOYSA-N	0	0	187.206	0.869	10	30		ACEERN
N#C[C@@H]1NCC[C@]12CCSC2	259583994	573899553	/nfs/dbraw/zinc/89/95/53/573899553.db2.gz	KPYSRBAZWITWCV-JGVFFNPUSA-N	0	0	168.265	0.995	10	30		ACEERN
Cc1cc(CNCCC#N)on1	44301022	573899693	/nfs/dbraw/zinc/89/96/93/573899693.db2.gz	PLOFOWQKDLCWFD-UHFFFAOYSA-N	0	0	165.196	0.986	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CC(=O)[O-])co1	306768497	573899760	/nfs/dbraw/zinc/89/97/60/573899760.db2.gz	ZDOBBKXXAVINCB-SSDOTTSWSA-N	0	0	180.163	0.626	10	30		ACEERN
N#Cc1cccnc1NC1CC(O)C1	84443789	573899768	/nfs/dbraw/zinc/89/97/68/573899768.db2.gz	ZIMBEOIKWBJPTL-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
C[C@@H](C#N)N(C)CC1CC(O)C1	84451947	573899808	/nfs/dbraw/zinc/89/98/08/573899808.db2.gz	VHFCCDQFRRWZOD-UEJVZZJDSA-N	0	0	168.240	0.601	10	30		ACEERN
N#C[C@H]1NCC[C@]12CCSC2	259583990	573899825	/nfs/dbraw/zinc/89/98/25/573899825.db2.gz	KPYSRBAZWITWCV-HTQZYQBOSA-N	0	0	168.265	0.995	10	30		ACEERN
C[C@@H](C#N)NCC1CC(O)C1	84449466	573900129	/nfs/dbraw/zinc/90/01/29/573900129.db2.gz	GLSGTLQCTMVIFE-KKMMWDRVSA-N	0	0	154.213	0.259	10	30		ACEERN
O=CCN1O[C@H](C2CCCC2)CC1=O	257902827	573899896	/nfs/dbraw/zinc/89/98/96/573899896.db2.gz	YYWYLZFBEQHSOB-VIFPVBQESA-N	0	0	197.234	0.908	10	30		ACEERN
CC(C)(O)[C@H](S)CCO	238189864	573899937	/nfs/dbraw/zinc/89/99/37/573899937.db2.gz	JSMBAMKUXDCYRP-RXMQYKEDSA-N	0	0	150.243	0.438	10	30		ACEERN
CC1=N[C@]12C=CC=CC2=O	238175496	573899944	/nfs/dbraw/zinc/89/99/44/573899944.db2.gz	UFQMAVUKCFBNFC-MRVPVSSYSA-N	0	0	133.150	0.895	10	30		ACEERN
CC1(C)O[C@](C)(C#N)CC[C@@H]1C(N)=O	238191049	573904132	/nfs/dbraw/zinc/90/41/32/573904132.db2.gz	IAOGXDCTLHBBLU-XCBNKYQSSA-N	0	0	196.250	0.959	10	30		ACEERN
C=C[C@H]1NC(=O)[C@H]1C(C)(C)O	238191654	573904156	/nfs/dbraw/zinc/90/41/56/573904156.db2.gz	OZEMNUQPFATJIM-RITPCOANSA-N	0	0	155.197	0.058	10	30		ACEERN
CC1=C(C)C(=O)COCCO1	238193000	573904096	/nfs/dbraw/zinc/90/40/96/573904096.db2.gz	PLTYACSVUWLMBV-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
CC(=O)[C@H](C#N)[C@](C)(O)CC#N	238191990	573903481	/nfs/dbraw/zinc/90/34/81/573903481.db2.gz	YUTIHQUUFCWXGS-JGVFFNPUSA-N	0	0	166.180	0.380	10	30		ACEERN
C=C(C)[C@H]1C[NH2+]C[C@@H]1CC(=O)[O-]	222781147	573903546	/nfs/dbraw/zinc/90/35/46/573903546.db2.gz	KLQTVXGBKLYWRK-JGVFFNPUSA-N	0	0	169.224	0.873	10	30		ACEERN
COC(=O)[C@]1(N)CCCC=CC1=O	222793319	573903572	/nfs/dbraw/zinc/90/35/72/573903572.db2.gz	CSAINIYLYQXALD-VIFPVBQESA-N	0	0	183.207	0.166	10	30		ACEERN
CCN(C[C@H](C#N)NC)[C@H]1CCOC1	308461856	573903595	/nfs/dbraw/zinc/90/35/95/573903595.db2.gz	DQGXPCVYDODHPR-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
CC1(C)S/C(=N\C(N)=O)NC1=O	238192817	573903690	/nfs/dbraw/zinc/90/36/90/573903690.db2.gz	CTNLSZZGIYAVBP-UHFFFAOYSA-N	0	0	187.224	0.063	10	30		ACEERN
CN(C)c1cc[nH]c1C#N	306780580	573903711	/nfs/dbraw/zinc/90/37/11/573903711.db2.gz	IZMQSGNWTVVHRY-UHFFFAOYSA-N	0	0	135.170	0.952	10	30		ACEERN
N#Cc1ccc2c(c1)C(=O)N[C@@H]2O	306370096	573903712	/nfs/dbraw/zinc/90/37/12/573903712.db2.gz	NCWJNNIZAADOFC-MRVPVSSYSA-N	0	0	174.159	0.293	10	30		ACEERN
N#Cc1ccncc1N1CCC(=O)C1	306786133	573903735	/nfs/dbraw/zinc/90/37/35/573903735.db2.gz	UOESGOTURJSSJU-UHFFFAOYSA-N	0	0	187.202	0.732	10	30		ACEERN
CCC(=O)C1=CCS(=O)(=O)C1	238192253	573903808	/nfs/dbraw/zinc/90/38/08/573903808.db2.gz	QQDFVOFGQXQERD-UHFFFAOYSA-N	0	0	174.221	0.320	10	30		ACEERN
CCC(=O)C1=C(C)NC(=O)N[C@H]1C	238191705	573903927	/nfs/dbraw/zinc/90/39/27/573903927.db2.gz	ZNNACICHLLLFEP-YFKPBYRVSA-N	0	0	182.223	0.941	10	30		ACEERN
COC[C@H](O)CO[C@@H](C)CC#N	238378116	573903937	/nfs/dbraw/zinc/90/39/37/573903937.db2.gz	GEYGZRBXNDCQTB-YUMQZZPRSA-N	0	0	173.212	0.312	10	30		ACEERN
CC1=C(C)C(=O)C[C@@](C)(O)O1	238193105	573903955	/nfs/dbraw/zinc/90/39/55/573903955.db2.gz	VCAKJKRHMGXLBO-QMMMGPOBSA-N	0	0	156.181	0.978	10	30		ACEERN
N#C[C@@H](CO)Cc1nccs1	87396997	573906048	/nfs/dbraw/zinc/90/60/48/573906048.db2.gz	QOPWJXXOXFGYRN-LURJTMIESA-N	0	0	168.221	0.818	10	30		ACEERN
CN1N(CC=O)C(=O)CC1(C)C	258451702	573905020	/nfs/dbraw/zinc/90/50/20/573905020.db2.gz	GBCQPRKSQVHQCS-UHFFFAOYSA-N	0	0	170.212	0.043	10	30		ACEERN
CN(O)C(=O)c1ccc(C#N)cn1	306775704	573905077	/nfs/dbraw/zinc/90/50/77/573905077.db2.gz	MBCUZMANWMXCHI-UHFFFAOYSA-N	0	0	177.163	0.414	10	30		ACEERN
CC1=C(C)C(=O)C[C@](C)(O)O1	238193177	573905093	/nfs/dbraw/zinc/90/50/93/573905093.db2.gz	VCAKJKRHMGXLBO-MRVPVSSYSA-N	0	0	156.181	0.978	10	30		ACEERN
Cc1csc(C[C@@](C)(O)C=O)n1	87394589	573905186	/nfs/dbraw/zinc/90/51/86/573905186.db2.gz	HXIAGAYMJSBFFW-MRVPVSSYSA-N	0	0	185.248	0.944	10	30		ACEERN
NC(=O)CCCCC=O	80686245	573905264	/nfs/dbraw/zinc/90/52/64/573905264.db2.gz	UMQZADTVAIXLJE-UHFFFAOYSA-N	0	0	129.159	0.231	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](CO)CC1	306773958	573905296	/nfs/dbraw/zinc/90/52/96/573905296.db2.gz	VERPQAPALHKCSM-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
CCC(=O)C1=C(O)C(=O)O[C@@H]1C	238191977	573905307	/nfs/dbraw/zinc/90/53/07/573905307.db2.gz	PVYGQFAVYCDUJK-SCSAIBSYSA-N	0	0	170.164	0.723	10	30		ACEERN
CC1(C)O[C@@H]2O[C@H](C=O)[C@@H](F)[C@@H]2O1	238191699	573905323	/nfs/dbraw/zinc/90/53/23/573905323.db2.gz	YMYWHCUMGSTCLF-JWXFUTCRSA-N	0	0	190.170	0.400	10	30		ACEERN
Cn1c(Cl)cnc1[C@H](O)CC=O	642823254	573905326	/nfs/dbraw/zinc/90/53/26/573905326.db2.gz	LTBTUKICDQXAQZ-RXMQYKEDSA-N	0	0	187.606	0.121	10	30		ACEERN
CC1=C2C(=O)ON=C2CCO1	45813931	573905333	/nfs/dbraw/zinc/90/53/33/573905333.db2.gz	UCSYUSUBKAEJMC-UHFFFAOYSA-N	0	0	153.137	0.594	10	30		ACEERN
CC1=C(/C(C)=N/O)C(=O)NC1	238192439	573905364	/nfs/dbraw/zinc/90/53/64/573905364.db2.gz	VYKKGIVKYBZYGI-WEVVVXLNSA-N	0	0	154.169	0.283	10	30		ACEERN
COC(=O)[C@@]1(N)CCCC=CC1=O	222793384	573905469	/nfs/dbraw/zinc/90/54/69/573905469.db2.gz	CSAINIYLYQXALD-SECBINFHSA-N	0	0	183.207	0.166	10	30		ACEERN
CCC(=O)C1=C(C)NC(=O)N[C@@H]1C	238191685	573905474	/nfs/dbraw/zinc/90/54/74/573905474.db2.gz	ZNNACICHLLLFEP-RXMQYKEDSA-N	0	0	182.223	0.941	10	30		ACEERN
C=C(C)[C@H]1C[NH2+]C[C@H]1CC(=O)[O-]	222781270	573905485	/nfs/dbraw/zinc/90/54/85/573905485.db2.gz	KLQTVXGBKLYWRK-HTQZYQBOSA-N	0	0	169.224	0.873	10	30		ACEERN
Cc1csc(C[C@](C)(O)C=O)n1	87394588	573905595	/nfs/dbraw/zinc/90/55/95/573905595.db2.gz	HXIAGAYMJSBFFW-QMMMGPOBSA-N	0	0	185.248	0.944	10	30		ACEERN
COCCNN=Cc1c[nH]nc1C	308461674	573905970	/nfs/dbraw/zinc/90/59/70/573905970.db2.gz	HTDAHCRDNRFXPM-UHFFFAOYSA-N	0	0	182.227	0.288	10	30		ACEERN
CCCc1noc(CC=O)n1	258178907	573905678	/nfs/dbraw/zinc/90/56/78/573905678.db2.gz	XVNGIGQCETVJFZ-UHFFFAOYSA-N	0	0	154.169	0.764	10	30		ACEERN
CCN(C[C@@H](C#N)NC)[C@@H]1CCOC1	308461855	573905974	/nfs/dbraw/zinc/90/59/74/573905974.db2.gz	DQGXPCVYDODHPR-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CC(C)(O)[C@](C)(F)C=O	238192262	573905763	/nfs/dbraw/zinc/90/57/63/573905763.db2.gz	KIWICCYWULMRLY-ZCFIWIBFSA-N	0	0	134.150	0.684	10	30		ACEERN
C=CC[C@H](NN)c1ncnn1CCC	308461934	573905765	/nfs/dbraw/zinc/90/57/65/573905765.db2.gz	GMTSGDLPOYZMBD-QMMMGPOBSA-N	0	0	195.270	0.769	10	30		ACEERN
N#C[C@H](CO)Cc1nccs1	87396996	573905857	/nfs/dbraw/zinc/90/58/57/573905857.db2.gz	QOPWJXXOXFGYRN-ZCFIWIBFSA-N	0	0	168.221	0.818	10	30		ACEERN
CC(=O)[C@H](C#N)[C@@](C)(O)CC#N	238191969	573905903	/nfs/dbraw/zinc/90/59/03/573905903.db2.gz	YUTIHQUUFCWXGS-YUMQZZPRSA-N	0	0	166.180	0.380	10	30		ACEERN
C=CC[C@H](CO)C(C)(C)O	238183154	573912714	/nfs/dbraw/zinc/91/27/14/573912714.db2.gz	SGXNUBQBYBZRCE-SSDOTTSWSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CC[C@H](COC)[NH2+][C@H](CC)C(=O)[O-]	716838169	573908262	/nfs/dbraw/zinc/90/82/62/573908262.db2.gz	JCVSMHXQRGDQGT-RKDXNWHRSA-N	0	0	199.250	0.478	10	30		ACEERN
CCCN(CC#N)C(=O)COCC	44379519	573907863	/nfs/dbraw/zinc/90/78/63/573907863.db2.gz	AQNZDKNIXIMPDM-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
C=CC[C@@H]1C[C@@H](O)CN1C(=O)OC	393570528	573908085	/nfs/dbraw/zinc/90/80/85/573908085.db2.gz	WTFGSXAWPYATRX-HTQZYQBOSA-N	0	0	185.223	0.764	10	30		ACEERN
CN1[C@@H](C2CC2)CC(=O)N1CC=O	257896837	573908124	/nfs/dbraw/zinc/90/81/24/573908124.db2.gz	OIZSIOQQNCSTBT-MRVPVSSYSA-N	0	0	182.223	0.043	10	30		ACEERN
N#CC1(C2COC2)COC1	259584684	573908139	/nfs/dbraw/zinc/90/81/39/573908139.db2.gz	VXRDMYGYGKWTRX-UHFFFAOYSA-N	0	0	139.154	0.173	10	30		ACEERN
C[C@](O)(C=O)c1cccc(O)c1	258450223	573908247	/nfs/dbraw/zinc/90/82/47/573908247.db2.gz	FUIZSMNKEXLZOV-VIFPVBQESA-N	0	0	166.176	0.799	10	30		ACEERN
C#C[C@@H](O)C1CSC1	642821580	573908279	/nfs/dbraw/zinc/90/82/79/573908279.db2.gz	VUDXIYQGLIZDDS-ZCFIWIBFSA-N	0	0	128.196	0.344	10	30		ACEERN
N#Cc1c[nH]nc1NCCCO	306366274	573909316	/nfs/dbraw/zinc/90/93/16/573909316.db2.gz	HCYWFQOLHFJAIH-UHFFFAOYSA-N	0	0	166.184	0.076	10	30		ACEERN
CC1=C(C)[C@@H]2COC(=O)[C@@H]2C1=O	238194018	573909356	/nfs/dbraw/zinc/90/93/56/573909356.db2.gz	IIJZSHPRHJOEJC-BQBZGAKWSA-N	0	0	166.176	0.695	10	30		ACEERN
CC1(C)O[C@H](C=O)[C@H]([C@@H]2CO2)O1	238194252	573909399	/nfs/dbraw/zinc/90/93/99/573909399.db2.gz	KJXKPGQWBGRLIB-DSYKOEDSSA-N	0	0	172.180	0.104	10	30		ACEERN
C=CCN1CC[C@@H]([NH2+]CCC(=O)[O-])C1	259233996	573909494	/nfs/dbraw/zinc/90/94/94/573909494.db2.gz	HNHAVKHUIXJVQT-SECBINFHSA-N	0	0	198.266	0.311	10	30		ACEERN
N#C[C@@H](N)COCCC(F)(F)F	131712864	573909509	/nfs/dbraw/zinc/90/95/09/573909509.db2.gz	FOAPAAGHWJWCQP-RXMQYKEDSA-N	0	0	182.145	0.806	10	30		ACEERN
CCOC(=O)CCn1cnc(C#N)n1	61842065	573909540	/nfs/dbraw/zinc/90/95/40/573909540.db2.gz	RJQZYYJMSLFUKZ-UHFFFAOYSA-N	0	0	194.194	0.103	10	30		ACEERN
C[C@@H]1CC(=O)[C@@H](CC#N)CN1C	259580201	573909631	/nfs/dbraw/zinc/90/96/31/573909631.db2.gz	KEJRXMXIELXRRT-SFYZADRCSA-N	0	0	166.224	0.809	10	30		ACEERN
CN(CC=O)CCOCC1CC1	87399973	573909659	/nfs/dbraw/zinc/90/96/59/573909659.db2.gz	VSCDQBWTZYQLDR-UHFFFAOYSA-N	0	0	171.240	0.544	10	30		ACEERN
N#Cc1c[nH]c(C#N)c1C#N	306794537	573909682	/nfs/dbraw/zinc/90/96/82/573909682.db2.gz	GAZKQXJFERBHRH-UHFFFAOYSA-N	0	0	142.121	0.630	10	30		ACEERN
N#C[C@H](N)COCCC(F)(F)F	131713053	573909738	/nfs/dbraw/zinc/90/97/38/573909738.db2.gz	FOAPAAGHWJWCQP-YFKPBYRVSA-N	0	0	182.145	0.806	10	30		ACEERN
CCOc1ccc(N/C(N)=N/O)cn1	87400252	573910703	/nfs/dbraw/zinc/91/07/03/573910703.db2.gz	LBSIBORNKXURTQ-UHFFFAOYSA-N	0	0	196.210	0.596	10	30		ACEERN
CN(CC#N)S(=O)(=O)C(C)(C)C	84703882	573910705	/nfs/dbraw/zinc/91/07/05/573910705.db2.gz	AIFCWZUAHJXIOA-UHFFFAOYSA-N	0	0	190.268	0.570	10	30		ACEERN
CN1[C@H](C2CC2)CC(=O)N1CC=O	257896839	573910673	/nfs/dbraw/zinc/91/06/73/573910673.db2.gz	OIZSIOQQNCSTBT-QMMMGPOBSA-N	0	0	182.223	0.043	10	30		ACEERN
CC(C)(C#N)N1CC[C@H](CCO)C1	306367640	573912685	/nfs/dbraw/zinc/91/26/85/573912685.db2.gz	HJPSVJLZIVSMEB-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
CCN1CCC[C@](N)(C#N)C1	259236382	573912707	/nfs/dbraw/zinc/91/27/07/573912707.db2.gz	HPVPNKJGSMMHIK-QMMMGPOBSA-N	0	0	153.229	0.323	10	30		ACEERN
CC(C)N(CCO)C(=O)CC#N	44414755	573911548	/nfs/dbraw/zinc/91/15/48/573911548.db2.gz	RVLAQFNWHFUUED-UHFFFAOYSA-N	0	0	170.212	0.129	10	30		ACEERN
CC(C)N(CCCO)C(=O)CC#N	44414903	573911596	/nfs/dbraw/zinc/91/15/96/573911596.db2.gz	JNELCWPGGVDZKI-UHFFFAOYSA-N	0	0	184.239	0.519	10	30		ACEERN
CCC(CC)N(CCO)C(=O)CC#N	44414904	573911654	/nfs/dbraw/zinc/91/16/54/573911654.db2.gz	DUNIWZANRZFHJX-UHFFFAOYSA-N	0	0	198.266	0.910	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	103032088	573911684	/nfs/dbraw/zinc/91/16/84/573911684.db2.gz	AUXPJUFOIMPZBD-YUMQZZPRSA-N	0	0	192.218	0.685	10	30		ACEERN
N#Cc1cc2c(o1)COC[C@@H]2O	259581140	573911949	/nfs/dbraw/zinc/91/19/49/573911949.db2.gz	KFLNIXYVZNESJJ-ZETCQYMHSA-N	0	0	165.148	0.715	10	30		ACEERN
N#CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	103031114	573912008	/nfs/dbraw/zinc/91/20/08/573912008.db2.gz	NMXFEBDNIJRTBL-HTQZYQBOSA-N	0	0	190.202	0.461	10	30		ACEERN
CCOCCN1C[C@H](C#N)CCC1=O	259008848	573916065	/nfs/dbraw/zinc/91/60/65/573916065.db2.gz	HTBCURDCQOGYGM-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
CC(C)OC(=O)[C@]1(C#N)NC[C@@H]2C[C@@H]21	238182993	573912105	/nfs/dbraw/zinc/91/21/05/573912105.db2.gz	PSXLFEHGVQTOGI-OYNCUSHFSA-N	0	0	194.234	0.440	10	30		ACEERN
CCc1nc(C#N)nc2[nH]cc(N)c12	259237417	573912213	/nfs/dbraw/zinc/91/22/13/573912213.db2.gz	CQUKFCOFJUHGOY-UHFFFAOYSA-N	0	0	187.206	0.974	10	30		ACEERN
Cc1cnoc1-c1noc(C#N)n1	259581060	573912217	/nfs/dbraw/zinc/91/22/17/573912217.db2.gz	FDMYKDGELFEAPK-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
CC1(C)O[C@@H](CO)[C@H](CC=O)O1	238182669	573912347	/nfs/dbraw/zinc/91/23/47/573912347.db2.gz	VAJLFUYSFILYGN-BQBZGAKWSA-N	0	0	174.196	0.088	10	30		ACEERN
CC1(C)O[C@@H]1CC=O	238183850	573912387	/nfs/dbraw/zinc/91/23/87/573912387.db2.gz	AJDROBQGSCAQLD-RXMQYKEDSA-N	0	0	114.144	0.753	10	30		ACEERN
CC1(C)OC[C@H](C[C@@H]2O[C@@H]2C=O)O1	238183412	573912530	/nfs/dbraw/zinc/91/25/30/573912530.db2.gz	CRPZDMKJMCSXRQ-BIIVOSGPSA-N	0	0	186.207	0.494	10	30		ACEERN
C=C(COCC)[C@H](NN)C1CC1	387580795	573912616	/nfs/dbraw/zinc/91/26/16/573912616.db2.gz	PPXDOBOYTIMKEK-VIFPVBQESA-N	0	0	170.256	0.821	10	30		ACEERN
C[C@](O)(C#C[Si](C)(C)C)C=O	642823737	573915971	/nfs/dbraw/zinc/91/59/71/573915971.db2.gz	PUJFEKCBEXMCSQ-QMMMGPOBSA-N	0	0	170.284	0.817	10	30		ACEERN
C=CCCCc1nnnn1C	687949134	573916163	/nfs/dbraw/zinc/91/61/63/573916163.db2.gz	NQGTVRSPOYDJKM-UHFFFAOYSA-N	0	0	152.201	0.719	10	30		ACEERN
O=C(CS)Nc1nc[nH]n1	84825426	573916171	/nfs/dbraw/zinc/91/61/71/573916171.db2.gz	OSZNKVWNWWFKAV-UHFFFAOYSA-N	0	0	158.186	0.323	10	30		ACEERN
C#CCCC(=O)NC[C@@H](CC)CCO	233868626	573915782	/nfs/dbraw/zinc/91/57/82/573915782.db2.gz	XMTTXGJOAYKSBQ-JTQLQIEISA-N	0	0	197.278	0.925	10	30		ACEERN
COCCOC[C@H]1CC[C@@H](C=O)O1	393571722	573915942	/nfs/dbraw/zinc/91/59/42/573915942.db2.gz	ZTAXHRUVSLVJEQ-DTWKUNHWSA-N	0	0	188.223	0.396	10	30		ACEERN
N#Cc1nc2c(s1)C(=O)NCC2	306810143	573916099	/nfs/dbraw/zinc/91/60/99/573916099.db2.gz	BAGZJWCHZLRDOH-UHFFFAOYSA-N	0	0	179.204	0.301	10	30		ACEERN
C#CC(C)(C)NCc1nnc(C)o1	235802141	573916309	/nfs/dbraw/zinc/91/63/09/573916309.db2.gz	WNGZNXHSTUPOFH-UHFFFAOYSA-N	0	0	179.223	0.879	10	30		ACEERN
CC1=C(N)C(=O)C(C(C)C)=CC1=O	103133442	573917388	/nfs/dbraw/zinc/91/73/88/573917388.db2.gz	BUDBBFQVIINEGZ-UHFFFAOYSA-N	0	0	179.219	0.953	10	30		ACEERN
C[C@H](O)[C@@H]1CCCC[N@@H+]1[C@H](C)C=O	688731325	573917421	/nfs/dbraw/zinc/91/74/21/573917421.db2.gz	NYHZVRHGIRDMPF-UTLUCORTSA-N	0	0	185.267	0.809	10	30		ACEERN
CC1(C)O[C@@](C)(C#N)CC[C@H]1C(N)=O	238185088	573917426	/nfs/dbraw/zinc/91/74/26/573917426.db2.gz	IAOGXDCTLHBBLU-OIBJUYFYSA-N	0	0	196.250	0.959	10	30		ACEERN
CC1(C)O[C@@](C)(C#N)CC[C@@H]1C(N)=O	238185041	573917453	/nfs/dbraw/zinc/91/74/53/573917453.db2.gz	IAOGXDCTLHBBLU-GMSGAONNSA-N	0	0	196.250	0.959	10	30		ACEERN
[NH3+][C@@H](C#Cc1ccccc1)C(=O)[O-]	257899379	573917524	/nfs/dbraw/zinc/91/75/24/573917524.db2.gz	ORNYBFRLTPJWSP-VIFPVBQESA-N	0	0	175.187	0.450	10	30		ACEERN
N#Cc1ncn(CC[C@H]2CCOC2)n1	306802463	573917584	/nfs/dbraw/zinc/91/75/84/573917584.db2.gz	TXGMBKBMSVDRHW-QMMMGPOBSA-N	0	0	192.222	0.576	10	30		ACEERN
C=C1[C@@H](C)C(=O)N[C@@]1(C)C(=O)OC	197135101	573917601	/nfs/dbraw/zinc/91/76/01/573917601.db2.gz	ZMFLKVSSPAVJFA-MLUIRONXSA-N	0	0	183.207	0.240	10	30		ACEERN
[NH3+][C@H](C#Cc1ccccc1)C(=O)[O-]	257899377	573917627	/nfs/dbraw/zinc/91/76/27/573917627.db2.gz	ORNYBFRLTPJWSP-SECBINFHSA-N	0	0	175.187	0.450	10	30		ACEERN
C[C@H](CO)N(C)c1ccncc1C#N	307122780	573917644	/nfs/dbraw/zinc/91/76/44/573917644.db2.gz	MQQDGYSXNDGJRA-MRVPVSSYSA-N	0	0	191.234	0.770	10	30		ACEERN
Cc1n[nH]c(C(=O)N[C@@H](C)CC#N)n1	87448756	573917661	/nfs/dbraw/zinc/91/76/61/573917661.db2.gz	NVZHWAIVMASGNQ-YFKPBYRVSA-N	0	0	193.210	0.145	10	30		ACEERN
N/C(COCCC(F)(F)F)=N\O	131662460	573917679	/nfs/dbraw/zinc/91/76/79/573917679.db2.gz	UELIMEBJEKTKCY-UHFFFAOYSA-N	0	0	186.133	0.702	10	30		ACEERN
Cc1nc2c([nH]1)[C@@H](C#N)N(C)CC2	259581371	573917729	/nfs/dbraw/zinc/91/77/29/573917729.db2.gz	FGSVROSONXZQKB-MRVPVSSYSA-N	0	0	176.223	0.771	10	30		ACEERN
CC1(C)O[C@H](CO)[C@@H](CC=O)O1	238188959	573924619	/nfs/dbraw/zinc/92/46/19/573924619.db2.gz	VAJLFUYSFILYGN-RNFRBKRXSA-N	0	0	174.196	0.088	10	30		ACEERN
COCCOC[C@@H]1CC[C@@H](C=O)O1	393571723	573920088	/nfs/dbraw/zinc/92/00/88/573920088.db2.gz	ZTAXHRUVSLVJEQ-IUCAKERBSA-N	0	0	188.223	0.396	10	30		ACEERN
C=C(C(N)=O)C(C)C	80899267	573919307	/nfs/dbraw/zinc/91/93/07/573919307.db2.gz	QPMZMJZDPOJMLC-UHFFFAOYSA-N	0	0	113.160	0.684	10	30		ACEERN
N#Cc1ccc(C[NH3+])c(C(=O)[O-])c1F	306464303	573919346	/nfs/dbraw/zinc/91/93/46/573919346.db2.gz	CRAPFJFYYXBORN-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
CC(C)OC1=NOC(=O)NC1	238186522	573919583	/nfs/dbraw/zinc/91/95/83/573919583.db2.gz	IFYLBBIAOBSWNW-UHFFFAOYSA-N	0	0	158.157	0.465	10	30		ACEERN
Cc1cnn(-c2cc(C#N)cnn2)c1	306801174	573919642	/nfs/dbraw/zinc/91/96/42/573919642.db2.gz	QRUDZEYVSFZOCN-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC(=O)[C@@]1(S)CCO[C@@]1(C)O	238185905	573919716	/nfs/dbraw/zinc/91/97/16/573919716.db2.gz	YFKCLWLEYUKXIR-RQJHMYQMSA-N	0	0	176.237	0.373	10	30		ACEERN
CCC1([C@@H]2N=C(NC)NC2=O)CCC1	686132108	573919868	/nfs/dbraw/zinc/91/98/68/573919868.db2.gz	MREOZCDMHMPSLD-SSDOTTSWSA-N	0	0	195.266	0.641	10	30		ACEERN
CC(C)(O)[C@@H]1CC[C@](C)(C=O)O1	238186049	573919924	/nfs/dbraw/zinc/91/99/24/573919924.db2.gz	BMIZWSAOWJBOCX-IONNQARKSA-N	0	0	172.224	0.894	10	30		ACEERN
COCCOC[C@H]1CC[C@H](C=O)O1	393571725	573919943	/nfs/dbraw/zinc/91/99/43/573919943.db2.gz	ZTAXHRUVSLVJEQ-RKDXNWHRSA-N	0	0	188.223	0.396	10	30		ACEERN
C#CCOn1cccc1	145090116	573919952	/nfs/dbraw/zinc/91/99/52/573919952.db2.gz	XOXJHTHVEFGQDA-UHFFFAOYSA-N	0	0	121.139	0.550	10	30		ACEERN
Cc1coc(C(=O)N[C@@H](C)C#N)n1	259582479	573920003	/nfs/dbraw/zinc/92/00/03/573920003.db2.gz	FWKDIGBLXTVJIW-YFKPBYRVSA-N	0	0	179.179	0.625	10	30		ACEERN
CC[C@H](C#N)NOC	84882823	573921246	/nfs/dbraw/zinc/92/12/46/573921246.db2.gz	YJMDWUUARJAEDA-RXMQYKEDSA-N	0	0	114.148	0.440	10	30		ACEERN
CCOCCN1C[C@@H](C#N)CCC1=O	259008843	573921279	/nfs/dbraw/zinc/92/12/79/573921279.db2.gz	HTBCURDCQOGYGM-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
COC(=O)c1cnc(Cl)n1CC#N	259582213	573921576	/nfs/dbraw/zinc/92/15/76/573921576.db2.gz	KIUGMKGPOIFJLE-UHFFFAOYSA-N	0	0	199.597	0.847	10	30		ACEERN
Cc1csc(-n2cnc(C#N)n2)n1	61843178	573921629	/nfs/dbraw/zinc/92/16/29/573921629.db2.gz	HTBUIRHHQNWPGY-UHFFFAOYSA-N	0	0	191.219	0.904	10	30		ACEERN
C=C[C@H](OCOC)[C@@H](C)CO	393571090	573921651	/nfs/dbraw/zinc/92/16/51/573921651.db2.gz	WEGGJSRREARNKB-YUMQZZPRSA-N	0	0	160.213	0.790	10	30		ACEERN
O=CCN1OC2(CCC2)CC1=O	258459076	573921794	/nfs/dbraw/zinc/92/17/94/573921794.db2.gz	GXDGIBQDXOBRTQ-UHFFFAOYSA-N	0	0	169.180	0.272	10	30		ACEERN
Cc1cnn(CCC#N)c(=O)c1	235800634	573921890	/nfs/dbraw/zinc/92/18/90/573921890.db2.gz	WVJPXPJVWAGNAQ-UHFFFAOYSA-N	0	0	163.180	0.465	10	30		ACEERN
CC1(C)O[C@H](C=O)[C@@](C)(CO)O1	238187866	573923401	/nfs/dbraw/zinc/92/34/01/573923401.db2.gz	ZBFINPUIPSESLX-HTRCEHHLSA-N	0	0	174.196	0.088	10	30		ACEERN
C#CC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O	238187849	573923413	/nfs/dbraw/zinc/92/34/13/573923413.db2.gz	WBULUYKSAICSOR-IWSPIJDZSA-N	0	0	198.218	0.090	10	30		ACEERN
N#Cc1cccc2oc(=O)[nH]c12	150256592	573923036	/nfs/dbraw/zinc/92/30/36/573923036.db2.gz	RWXUFDFYWZLASU-UHFFFAOYSA-N	0	0	160.132	0.993	10	30		ACEERN
Cc1noc(C[C@H](O)CC#N)n1	235803143	573923190	/nfs/dbraw/zinc/92/31/90/573923190.db2.gz	GPXFUYYTTDTMIX-ZCFIWIBFSA-N	0	0	167.168	0.195	10	30		ACEERN
CC1(C)O[C@@H]2C=CO[C@@H](C=O)[C@@H]2O1	238187199	573923223	/nfs/dbraw/zinc/92/32/23/573923223.db2.gz	QZVGXWFFHMRSSR-GJMOJQLCSA-N	0	0	184.191	0.618	10	30		ACEERN
N#CCc1nc(N)c2cccn2n1	259583004	573923284	/nfs/dbraw/zinc/92/32/84/573923284.db2.gz	FJSFTNDCWZKBAJ-UHFFFAOYSA-N	0	0	173.179	0.378	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])C1(C)CCC1	686132221	573925131	/nfs/dbraw/zinc/92/51/31/573925131.db2.gz	ZUSLZAYQTHFSBJ-MRVPVSSYSA-N	0	0	181.235	0.853	10	30		ACEERN
CCOC(=O)CCn1ccnc1C#N	84887952	573924365	/nfs/dbraw/zinc/92/43/65/573924365.db2.gz	VQVUYLVHXPSVEA-UHFFFAOYSA-N	0	0	193.206	0.708	10	30		ACEERN
CN1Cc2ncn(CCC#N)c2C1	259583214	573924506	/nfs/dbraw/zinc/92/45/06/573924506.db2.gz	FMGALMMMVJLIMG-UHFFFAOYSA-N	0	0	176.223	0.742	10	30		ACEERN
CC(C)C[C@H]([NH3+])C#CCC(=O)[O-]	238188272	573924679	/nfs/dbraw/zinc/92/46/79/573924679.db2.gz	HBTUCCPZIXVQJV-MRVPVSSYSA-N	0	0	169.224	0.838	10	30		ACEERN
CC1(C)O[C@H](C=O)[C@](C)(CO)O1	238187962	573924734	/nfs/dbraw/zinc/92/47/34/573924734.db2.gz	ZBFINPUIPSESLX-SVRRBLITSA-N	0	0	174.196	0.088	10	30		ACEERN
N#CCc1cncn1-c1ncco1	259582969	573924741	/nfs/dbraw/zinc/92/47/41/573924741.db2.gz	FJBNSCBDGIXGCE-UHFFFAOYSA-N	0	0	174.163	0.926	10	30		ACEERN
C=CCNC1=CC(=O)NC(C)(C)C1	238189128	573924851	/nfs/dbraw/zinc/92/48/51/573924851.db2.gz	ADBNTTSWRMNAFY-UHFFFAOYSA-N	0	0	180.251	0.944	10	30		ACEERN
Cc1nc(C[C@H](N)C#N)[nH]c1C	259583256	573924859	/nfs/dbraw/zinc/92/48/59/573924859.db2.gz	FMXCBFYBWKRYTQ-ZETCQYMHSA-N	0	0	164.212	0.420	10	30		ACEERN
CC(C)N(C=O)CCC#N	84889071	573924883	/nfs/dbraw/zinc/92/48/83/573924883.db2.gz	KQEMZEXBQASVGE-UHFFFAOYSA-N	0	0	140.186	0.767	10	30		ACEERN
CC(C)C(=O)C1=C(O)C(=O)OC1	238187648	573924893	/nfs/dbraw/zinc/92/48/93/573924893.db2.gz	WADOOKLCCNJFGU-UHFFFAOYSA-N	0	0	170.164	0.580	10	30		ACEERN
N#C[C@@H](N)c1nc2cccnc2o1	259583195	573924898	/nfs/dbraw/zinc/92/48/98/573924898.db2.gz	FLYPWKXOWWWJAC-RXMQYKEDSA-N	0	0	174.163	0.746	10	30		ACEERN
CC1=CN=C(CS)S1(=O)=O	257907905	573926315	/nfs/dbraw/zinc/92/63/15/573926315.db2.gz	PFXNTUPBCWWGKJ-UHFFFAOYSA-N	0	0	177.250	0.604	10	30		ACEERN
CC[C@@H](C#N)NOC	84882822	573924943	/nfs/dbraw/zinc/92/49/43/573924943.db2.gz	YJMDWUUARJAEDA-YFKPBYRVSA-N	0	0	114.148	0.440	10	30		ACEERN
Cc1noc(C[C@@H](O)CC#N)n1	235803108	573924963	/nfs/dbraw/zinc/92/49/63/573924963.db2.gz	GPXFUYYTTDTMIX-LURJTMIESA-N	0	0	167.168	0.195	10	30		ACEERN
N#Cc1cc2c(nc3n2CCO3)[nH]1	259583221	573925011	/nfs/dbraw/zinc/92/50/11/573925011.db2.gz	FMOFGPVUQIUNJA-UHFFFAOYSA-N	0	0	174.163	0.628	10	30		ACEERN
OCC#Cc1ccc(C#CCO)s1	223576520	573925055	/nfs/dbraw/zinc/92/50/55/573925055.db2.gz	CQKRJENAWDHIFS-UHFFFAOYSA-N	0	0	192.239	0.436	10	30		ACEERN
Cc1ccn(CCC[C@H]2CO2)c(=O)n1	308463563	573925095	/nfs/dbraw/zinc/92/50/95/573925095.db2.gz	FGUYTHHMZPRAKZ-VIFPVBQESA-N	0	0	194.234	0.731	10	30		ACEERN
C#CC(=O)Cc1ccccn1	84888927	573925212	/nfs/dbraw/zinc/92/52/12/573925212.db2.gz	SBDNBXYQDRXUQX-UHFFFAOYSA-N	0	0	145.161	0.826	10	30		ACEERN
CN1CC[C@@H](F)[C@H](C#N)C1	258522713	573925249	/nfs/dbraw/zinc/92/52/49/573925249.db2.gz	MKJXRAGIRQTBCG-RNFRBKRXSA-N	0	0	142.177	0.800	10	30		ACEERN
CN(C)C(=O)c1cncc(C#N)c1	259013304	573925309	/nfs/dbraw/zinc/92/53/09/573925309.db2.gz	RJKDQYUUKIWWBU-UHFFFAOYSA-N	0	0	175.191	0.655	10	30		ACEERN
CCC(=O)C#CCOC	238188183	573925319	/nfs/dbraw/zinc/92/53/19/573925319.db2.gz	BPXSCHMTNRRQCS-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
N#C[C@H]1CN(Cc2cnco2)CCO1	259582847	573925384	/nfs/dbraw/zinc/92/53/84/573925384.db2.gz	BOJJBGQOPKJMPH-QMMMGPOBSA-N	0	0	193.206	0.399	10	30		ACEERN
CC(C)N1CCC[C@](N)(C#N)C1	259241588	573925481	/nfs/dbraw/zinc/92/54/81/573925481.db2.gz	IAWZPEZQBIJXEO-VIFPVBQESA-N	0	0	167.256	0.712	10	30		ACEERN
C=CCC(CO)(CO)[C@@H](C)OC	238392497	573925504	/nfs/dbraw/zinc/92/55/04/573925504.db2.gz	KGDURJCWHTUSOG-MRVPVSSYSA-N	0	0	174.240	0.568	10	30		ACEERN
CC(C)C(=O)C1=CCOC1=O	238187798	573925521	/nfs/dbraw/zinc/92/55/21/573925521.db2.gz	NPPIOGGTIDLAFE-UHFFFAOYSA-N	0	0	154.165	0.695	10	30		ACEERN
Cc1cnn(CCCS)c(=O)c1	235802046	573925567	/nfs/dbraw/zinc/92/55/67/573925567.db2.gz	DPJQKWVIZMZYOE-UHFFFAOYSA-N	0	0	184.264	0.872	10	30		ACEERN
CC[C@H](C#N)NC(=O)C[C@@H](C)C#N	308464993	573925839	/nfs/dbraw/zinc/92/58/39/573925839.db2.gz	IUBWHVYPJBJBTH-HTQZYQBOSA-N	0	0	179.223	0.955	10	30		ACEERN
C#CCOCCN=c1[nH]c(C)co1	393571644	573925855	/nfs/dbraw/zinc/92/58/55/573925855.db2.gz	ZCPDTWZQZFVBGP-UHFFFAOYSA-N	0	0	180.207	0.467	10	30		ACEERN
CC(C)N(CCO)C(=O)C(C)(C)C#N	44752779	573925870	/nfs/dbraw/zinc/92/58/70/573925870.db2.gz	JGDULSQMQYJYNF-UHFFFAOYSA-N	0	0	198.266	0.765	10	30		ACEERN
C=CC[C@@H](CO)C(C)(C)O	238188763	573925904	/nfs/dbraw/zinc/92/59/04/573925904.db2.gz	SGXNUBQBYBZRCE-ZETCQYMHSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CCNCC(=O)c1cnc(C)n1C	308464650	573925941	/nfs/dbraw/zinc/92/59/41/573925941.db2.gz	HLBYYRCFSZVQHG-UHFFFAOYSA-N	0	0	193.250	0.687	10	30		ACEERN
C=CCNC(=O)NCc1cnoc1C	585362810	573926036	/nfs/dbraw/zinc/92/60/36/573926036.db2.gz	KXWBHHYZLUPEHI-UHFFFAOYSA-N	0	0	195.222	0.968	10	30		ACEERN
CC1(C)CC(=O)C(CO)=C(N)C1	238188841	573926069	/nfs/dbraw/zinc/92/60/69/573926069.db2.gz	FUUXPKLHKLACEL-UHFFFAOYSA-N	0	0	169.224	0.581	10	30		ACEERN
N#C[C@H](N)c1nc2cccnc2o1	259583200	573926091	/nfs/dbraw/zinc/92/60/91/573926091.db2.gz	FLYPWKXOWWWJAC-YFKPBYRVSA-N	0	0	174.163	0.746	10	30		ACEERN
CN1CC[C@H](F)[C@H](C#N)C1	258522716	573926095	/nfs/dbraw/zinc/92/60/95/573926095.db2.gz	MKJXRAGIRQTBCG-RQJHMYQMSA-N	0	0	142.177	0.800	10	30		ACEERN
C[C@@H](C#N)CN(C)C[C@H]1CCC(=O)N1	308464600	573926106	/nfs/dbraw/zinc/92/61/06/573926106.db2.gz	HJNIGPBUPISJTB-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@@H]1CO	238188897	573926121	/nfs/dbraw/zinc/92/61/21/573926121.db2.gz	WVBSRHKZWGFGDO-RNFRBKRXSA-N	0	0	156.181	0.132	10	30		ACEERN
CC1(C)O[C@@H]2C=CO[C@H](C=O)[C@@H]2O1	238187221	573926131	/nfs/dbraw/zinc/92/61/31/573926131.db2.gz	QZVGXWFFHMRSSR-BWZBUEFSSA-N	0	0	184.191	0.618	10	30		ACEERN
CC1(C)CC(=O)C(C(N)=O)=C(N)C1	238188767	573926158	/nfs/dbraw/zinc/92/61/58/573926158.db2.gz	MYMWGRAVBXRCES-UHFFFAOYSA-N	0	0	182.223	0.074	10	30		ACEERN
C=C[C@H](O)[C@H]1OC(C)(C)O[C@@H]1C=O	238187785	573926214	/nfs/dbraw/zinc/92/62/14/573926214.db2.gz	XEFMEKRTMIMAMD-XLPZGREQSA-N	0	0	186.207	0.252	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@@H]1C(C)(C)O	238187159	573926271	/nfs/dbraw/zinc/92/62/71/573926271.db2.gz	OZEMNUQPFATJIM-NTSWFWBYSA-N	0	0	155.197	0.058	10	30		ACEERN
C=C[C@@H](N)c1nnn(C(C)(C)C)n1	642824479	573926275	/nfs/dbraw/zinc/92/62/75/573926275.db2.gz	ANSFPYQFFMPZMI-ZCFIWIBFSA-N	0	0	181.243	0.614	10	30		ACEERN
CCOC[C@@H](C)NC(=O)CC#N	44727531	573927365	/nfs/dbraw/zinc/92/73/65/573927365.db2.gz	MDYKTRFFVJNJJN-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
C=CCN(CC(=O)NC(C)C)C(C)=O	243062408	573927323	/nfs/dbraw/zinc/92/73/23/573927323.db2.gz	IJDPPVLTARDZOJ-UHFFFAOYSA-N	0	0	198.266	0.546	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C[C@H](C)C#N	308465003	573927416	/nfs/dbraw/zinc/92/74/16/573927416.db2.gz	IUBWHVYPJBJBTH-YUMQZZPRSA-N	0	0	179.223	0.955	10	30		ACEERN
C=C[C@](O)(C(C)C)[C@@H](C)O	238198851	573927790	/nfs/dbraw/zinc/92/77/90/573927790.db2.gz	KQFKJTNMCHFSFM-SFYZADRCSA-N	0	0	144.214	0.940	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C[C@@H](C)C#N	308465000	573928729	/nfs/dbraw/zinc/92/87/29/573928729.db2.gz	IUBWHVYPJBJBTH-SFYZADRCSA-N	0	0	179.223	0.955	10	30		ACEERN
CC(C)N(CCC#N)c1n[nH]c(N)n1	308464788	573927983	/nfs/dbraw/zinc/92/79/83/573927983.db2.gz	FXECGNSAUXASHN-UHFFFAOYSA-N	0	0	194.242	0.515	10	30		ACEERN
CC(=C[C@H](C)O)c1nccnc1C	642824588	573928082	/nfs/dbraw/zinc/92/80/82/573928082.db2.gz	MLVNVEIEONGZJH-CZEYKFRCSA-N	0	0	178.235	0.656	10	30		ACEERN
C[Si](C)(C)C#C/C(=C\CO)CO	211600544	573928145	/nfs/dbraw/zinc/92/81/45/573928145.db2.gz	AXQQCMNLRXJPLQ-RUDMXATFSA-N	0	0	184.311	0.778	10	30		ACEERN
C=CCN1C(=O)C[C@H](C(=O)OC)[C@H]1C	259240400	573928150	/nfs/dbraw/zinc/92/81/50/573928150.db2.gz	DVNYSKNBXLDJSG-SFYZADRCSA-N	0	0	197.234	0.582	10	30		ACEERN
CC(C)[C@H](C)OC[C@H](N)C#N	87469882	573928556	/nfs/dbraw/zinc/92/85/56/573928556.db2.gz	WEQYZJOQKXPGDJ-JGVFFNPUSA-N	0	0	156.229	0.898	10	30		ACEERN
CC(C)[C@H](C)OC/C(N)=N/O	87469428	573928868	/nfs/dbraw/zinc/92/88/68/573928868.db2.gz	PWUYMALLTKFMMK-LURJTMIESA-N	0	0	160.217	0.794	10	30		ACEERN
CC(C)[C@@]1(C#N)CC(=O)N1	238199498	573928948	/nfs/dbraw/zinc/92/89/48/573928948.db2.gz	GNCULLQDBXSZEN-ZETCQYMHSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H]1CC(=O)N([C@H](C)C#N)C1=O	103490592	573928950	/nfs/dbraw/zinc/92/89/50/573928950.db2.gz	ZSQXQEGUDKWXOH-PHDIDXHHSA-N	0	0	166.180	0.293	10	30		ACEERN
CN(C(=O)CS)C(C)(C)CO	123103984	573928997	/nfs/dbraw/zinc/92/89/97/573928997.db2.gz	WLXGWGWDHYRUEE-UHFFFAOYSA-N	0	0	177.269	0.146	10	30		ACEERN
C=CC[C@H](NN)C(C)(C)OC	127595309	573929078	/nfs/dbraw/zinc/92/90/78/573929078.db2.gz	LEVLBQXDCYKZNV-ZETCQYMHSA-N	0	0	158.245	0.819	10	30		ACEERN
C[C@@H]1CC(=O)N(C(C)(C)C#N)C1=O	103483592	573929081	/nfs/dbraw/zinc/92/90/81/573929081.db2.gz	PVRCUQSZCIINIJ-ZCFIWIBFSA-N	0	0	180.207	0.684	10	30		ACEERN
COc1cc2[nH]c(=O)[nH]c2cc1C#N	116401659	573929129	/nfs/dbraw/zinc/92/91/29/573929129.db2.gz	NGPKTNWOOSYDFB-UHFFFAOYSA-N	0	0	189.174	0.736	10	30		ACEERN
C=C[C@](O)(C(C)C)[C@H](C)O	238198872	573929310	/nfs/dbraw/zinc/92/93/10/573929310.db2.gz	KQFKJTNMCHFSFM-YUMQZZPRSA-N	0	0	144.214	0.940	10	30		ACEERN
COCC[C@H]1OC[C@@H](CC#N)O1	259014282	573929325	/nfs/dbraw/zinc/92/93/25/573929325.db2.gz	ZZLGUCICMWADAB-SFYZADRCSA-N	0	0	171.196	0.678	10	30		ACEERN
CC(C)[C@@H](C)OC[C@H](N)C#N	87469881	573929327	/nfs/dbraw/zinc/92/93/27/573929327.db2.gz	WEQYZJOQKXPGDJ-HTQZYQBOSA-N	0	0	156.229	0.898	10	30		ACEERN
C[C@H]1C[C@](C#N)(OCCO)CO1	401524946	573929340	/nfs/dbraw/zinc/92/93/40/573929340.db2.gz	NWNRVSULRSMUQW-JGVFFNPUSA-N	0	0	171.196	0.066	10	30		ACEERN
C=CC[C@H](Nc1[nH+]ccn1C)C(=O)[O-]	127591726	573929384	/nfs/dbraw/zinc/92/93/84/573929384.db2.gz	VXOJGFBRMVOYSU-ZETCQYMHSA-N	0	0	195.222	0.861	10	30		ACEERN
CC(C)[C@](O)(C(N)=O)[C@@H](C)C#N	238199286	573929914	/nfs/dbraw/zinc/92/99/14/573929914.db2.gz	XBZFDVLEBBKWFK-POYBYMJQSA-N	0	0	170.212	0.018	10	30		ACEERN
N#C[C@H](N)c1ccn2cnccc12	259585432	573929551	/nfs/dbraw/zinc/92/95/51/573929551.db2.gz	FQMYRWUNHMWKRZ-QMMMGPOBSA-N	0	0	172.191	0.858	10	30		ACEERN
O=C(CS)NC1CC=CC1	123103762	573929603	/nfs/dbraw/zinc/92/96/03/573929603.db2.gz	NDQZURDOXLLICB-UHFFFAOYSA-N	0	0	157.238	0.751	10	30		ACEERN
COCC[C@@H]1OC[C@H](CC#N)O1	259014280	573929630	/nfs/dbraw/zinc/92/96/30/573929630.db2.gz	ZZLGUCICMWADAB-JGVFFNPUSA-N	0	0	171.196	0.678	10	30		ACEERN
Cc1cc(C#N)[n+]([O-])c(C#N)c1	306810761	573929636	/nfs/dbraw/zinc/92/96/36/573929636.db2.gz	VDCRCONICQYUCK-UHFFFAOYSA-N	0	0	159.148	0.372	10	30		ACEERN
CCCC1=C(C(C)=O)[C@](C)(O)NC1=O	238199725	573929673	/nfs/dbraw/zinc/92/96/73/573929673.db2.gz	NAKYNNLFIUUSKD-JTQLQIEISA-N	0	0	197.234	0.510	10	30		ACEERN
CC1(C)O[C@H]2[C@@H](O)C=C[C@@]2(C=O)O1	238200392	573929679	/nfs/dbraw/zinc/92/96/79/573929679.db2.gz	OHYQUAGRIPJBKB-ZKWXMUAHSA-N	0	0	184.191	0.006	10	30		ACEERN
C[C@@H]1C[C@](C#N)(OCCO)CO1	401524945	573929683	/nfs/dbraw/zinc/92/96/83/573929683.db2.gz	NWNRVSULRSMUQW-HTQZYQBOSA-N	0	0	171.196	0.066	10	30		ACEERN
C#CC(C)(C)OC/C=C/CO	238199240	573929790	/nfs/dbraw/zinc/92/97/90/573929790.db2.gz	HPWWCXFQYQBVKC-AATRIKPKSA-N	0	0	154.209	0.963	10	30		ACEERN
O=CC1=C(O)C(=O)CCC1	110288425	573930923	/nfs/dbraw/zinc/93/09/23/573930923.db2.gz	HDQKPWLVAZEOFV-PLNGDYQASA-N	0	0	140.138	0.750	10	30		ACEERN
CCCNC(=O)CCCC(=O)NO	308470915	573930924	/nfs/dbraw/zinc/93/09/24/573930924.db2.gz	KLMOOBSCAOSDGU-UHFFFAOYSA-N	0	0	188.227	0.188	10	30		ACEERN
Cc1nccnc1C1=NOC(=O)C1	235814271	573931172	/nfs/dbraw/zinc/93/11/72/573931172.db2.gz	NSKJURHWBTYCTM-UHFFFAOYSA-N	0	0	177.163	0.436	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C	716437748	573930701	/nfs/dbraw/zinc/93/07/01/573930701.db2.gz	HJVFNUCPRYBQRU-ZYUZMQFOSA-N	0	0	193.246	0.960	10	30		ACEERN
N#Cc1c(OCC(N)=O)csc1N	306819568	573930737	/nfs/dbraw/zinc/93/07/37/573930737.db2.gz	CTQQSWYHBZPXFC-UHFFFAOYSA-N	0	0	197.219	0.066	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C[C@H](C=O)[C@@H]2O1	238199304	573930760	/nfs/dbraw/zinc/93/07/60/573930760.db2.gz	BIFNUQUODXJQJG-MHSYXAOVSA-N	0	0	184.191	0.294	10	30		ACEERN
COC[C@@H](C=O)C1CC1	87500677	573930767	/nfs/dbraw/zinc/93/07/67/573930767.db2.gz	OLXNRCPFRVUQIO-SSDOTTSWSA-N	0	0	128.171	0.858	10	30		ACEERN
CC1=C(C)C[C@](C#N)(C(N)=O)OC1	238199052	573930820	/nfs/dbraw/zinc/93/08/20/573930820.db2.gz	VYBNAKIXPCZZMO-VIFPVBQESA-N	0	0	180.207	0.491	10	30		ACEERN
C[C@H]1CN(C(=O)[C@@H](C)C#N)C[C@H](C)O1	44808898	573930830	/nfs/dbraw/zinc/93/08/30/573930830.db2.gz	PFJQCHZJAHOJAE-CIUDSAMLSA-N	0	0	196.250	0.782	10	30		ACEERN
CC1=C(N)C(=O)[C@@](C#N)(C(C)C)C1=O	238199479	573930875	/nfs/dbraw/zinc/93/08/75/573930875.db2.gz	DQQBPRRGFZRSET-JTQLQIEISA-N	0	0	192.218	0.537	10	30		ACEERN
N#Cc1cc(O)cc(C[NH3+])c1C(=O)[O-]	306192674	573930982	/nfs/dbraw/zinc/93/09/82/573930982.db2.gz	CTDVHRRCJRFJSN-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
COC[C@@](C#N)(OC)C1CC1	87501304	573931790	/nfs/dbraw/zinc/93/17/90/573931790.db2.gz	KJSWUEGFXPENBN-MRVPVSSYSA-N	0	0	155.197	0.952	10	30		ACEERN
CON=CC(=O)N1CCC12CCC2	308470905	573931024	/nfs/dbraw/zinc/93/10/24/573931024.db2.gz	KKZSYMLGHXURFD-UHFFFAOYSA-N	0	0	182.223	0.774	10	30		ACEERN
CCN[C@@H](C#N)CN(C)C1CCC1	127739622	573931056	/nfs/dbraw/zinc/93/10/56/573931056.db2.gz	NIYCYLYOEIXEFU-VIFPVBQESA-N	0	0	181.283	0.972	10	30		ACEERN
CC[C@H](C#N)C(=O)NCc1cn[nH]c1	44826170	573931130	/nfs/dbraw/zinc/93/11/30/573931130.db2.gz	XKWOFEFPPWLDQB-MRVPVSSYSA-N	0	0	192.222	0.576	10	30		ACEERN
CCN1CC[C@H](C#N)CC1=O	259015874	573931184	/nfs/dbraw/zinc/93/11/84/573931184.db2.gz	COXKKAVQJOGKLZ-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
CC[C@H]1CC(=O)N(CC=O)O1	258460360	573931209	/nfs/dbraw/zinc/93/12/09/573931209.db2.gz	GZZXQLAHYFOVLH-LURJTMIESA-N	0	0	157.169	0.128	10	30		ACEERN
C#CCC[N@@H+](C)[C@@]1(C(=O)[O-])CCOC1	308471081	573931227	/nfs/dbraw/zinc/93/12/27/573931227.db2.gz	ISHSHNLHGFPYRS-JTQLQIEISA-N	0	0	197.234	0.185	10	30		ACEERN
COC[C@](N)(C#N)C(C)C	87494620	573931228	/nfs/dbraw/zinc/93/12/28/573931228.db2.gz	OMRYBZFOEUKCCV-SSDOTTSWSA-N	0	0	142.202	0.510	10	30		ACEERN
COC[C@@]1(C2CC2)CO1	87499416	573931408	/nfs/dbraw/zinc/93/14/08/573931408.db2.gz	PAVIYEKHTNOKAY-ZETCQYMHSA-N	0	0	128.171	0.812	10	30		ACEERN
CC(C)N(CCCO)C(=O)[C@H](C)C#N	44826536	573931477	/nfs/dbraw/zinc/93/14/77/573931477.db2.gz	WVUTVEQVTPLVHN-SECBINFHSA-N	0	0	198.266	0.765	10	30		ACEERN
N#Cc1cc(NN)ccc1[N+](=O)[O-]	123107266	573931532	/nfs/dbraw/zinc/93/15/32/573931532.db2.gz	RKDDTCFTZXJBPU-UHFFFAOYSA-N	0	0	178.151	0.752	10	30		ACEERN
COC[C@](O)(CC#N)C1CC1	87501968	573931535	/nfs/dbraw/zinc/93/15/35/573931535.db2.gz	LNPCLPHVUNOPOP-MRVPVSSYSA-N	0	0	155.197	0.688	10	30		ACEERN
C=CC[N@H+](CCO)CCc1cn[nH]c1	308471054	573931546	/nfs/dbraw/zinc/93/15/46/573931546.db2.gz	IQMSDICBHJAWBX-UHFFFAOYSA-N	0	0	195.266	0.433	10	30		ACEERN
CCCC1=C(C(C)=O)[C@@](C)(O)NC1=O	238199707	573931552	/nfs/dbraw/zinc/93/15/52/573931552.db2.gz	NAKYNNLFIUUSKD-SNVBAGLBSA-N	0	0	197.234	0.510	10	30		ACEERN
CCN[C@H](C#N)CN(C)C1CCC1	127739393	573931574	/nfs/dbraw/zinc/93/15/74/573931574.db2.gz	NIYCYLYOEIXEFU-SECBINFHSA-N	0	0	181.283	0.972	10	30		ACEERN
CCCNC(=O)[C@@H](C)NCCC#N	42220687	573931630	/nfs/dbraw/zinc/93/16/30/573931630.db2.gz	HPXKYRJUWKZDBZ-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
CC[C@H](C#N)N1C(=O)C[C@H](C)C1=O	103490641	573931690	/nfs/dbraw/zinc/93/16/90/573931690.db2.gz	GEWZAOOROSRXTB-NKWVEPMBSA-N	0	0	180.207	0.684	10	30		ACEERN
C#CCN(C=O)CCC	81164939	573931708	/nfs/dbraw/zinc/93/17/08/573931708.db2.gz	VRBLJHASUSYKFV-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
COC[C@@](O)(CC#N)C(C)C	87501859	573931740	/nfs/dbraw/zinc/93/17/40/573931740.db2.gz	TVJAFSFCGBIKNN-QMMMGPOBSA-N	0	0	157.213	0.934	10	30		ACEERN
COC/C(=N/O)C1CC1	87499127	573931744	/nfs/dbraw/zinc/93/17/44/573931744.db2.gz	OBRWUVMSOYATAE-SREVYHEPSA-N	0	0	129.159	0.873	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)C1CCC1	127738932	573932972	/nfs/dbraw/zinc/93/29/72/573932972.db2.gz	TZIGIUQFXKVDBY-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
C=CCOC(=O)CCC=O	81141117	573932975	/nfs/dbraw/zinc/93/29/75/573932975.db2.gz	JEECZKCCXHXKOU-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
COC[C@](O)(CC#N)C(C)C	87501857	573932703	/nfs/dbraw/zinc/93/27/03/573932703.db2.gz	TVJAFSFCGBIKNN-MRVPVSSYSA-N	0	0	157.213	0.934	10	30		ACEERN
CC[C@@H](C#N)C(=O)NCc1cn[nH]c1	44826169	573932778	/nfs/dbraw/zinc/93/27/78/573932778.db2.gz	XKWOFEFPPWLDQB-QMMMGPOBSA-N	0	0	192.222	0.576	10	30		ACEERN
C[C@@H](O)C(=O)Oc1ncccc1C#N	259585897	573932782	/nfs/dbraw/zinc/93/27/82/573932782.db2.gz	ZFDKKHPUSDXSHQ-ZCFIWIBFSA-N	0	0	192.174	0.239	10	30		ACEERN
C=CC[C@@H](O)c1cnns1	642824805	573932787	/nfs/dbraw/zinc/93/27/87/573932787.db2.gz	BBBHHMQLVLFGHX-RXMQYKEDSA-N	0	0	156.210	0.643	10	30		ACEERN
C[C@H]1CN(C(=O)[C@@H](C)C#N)[C@@H](C)CO1	44823051	573932793	/nfs/dbraw/zinc/93/27/93/573932793.db2.gz	BVLBGHZESNHPOS-CIUDSAMLSA-N	0	0	196.250	0.782	10	30		ACEERN
N#CC[C@H]1C[S@](=O)CCC1=O	259586004	573932863	/nfs/dbraw/zinc/93/28/63/573932863.db2.gz	KTSSJPHVEMQULU-UPONEAKYSA-N	0	0	171.221	0.238	10	30		ACEERN
CC(=O)SCC=O	81170188	573934736	/nfs/dbraw/zinc/93/47/36/573934736.db2.gz	UAYIIEYPYAPJGB-UHFFFAOYSA-N	0	0	118.157	0.465	10	30		ACEERN
CN[C@@H](C#N)CN(C)C1CCC1	127736241	573934671	/nfs/dbraw/zinc/93/46/71/573934671.db2.gz	BEDPEJVTHGRBKL-QMMMGPOBSA-N	0	0	167.256	0.582	10	30		ACEERN
CN(CC(F)F)C(=O)CS	123112837	573934863	/nfs/dbraw/zinc/93/48/63/573934863.db2.gz	PBGZQDABVLPWPQ-UHFFFAOYSA-N	0	0	169.196	0.640	10	30		ACEERN
N#Cc1cc(N2CCCO2)ncn1	306200509	573934918	/nfs/dbraw/zinc/93/49/18/573934918.db2.gz	LPXGXQYGNVEMOY-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
CC1(C)[C@H]2CN(C(=O)C#CC[NH3+])C[C@H]21	717574195	573934977	/nfs/dbraw/zinc/93/49/77/573934977.db2.gz	MYYKKVVIJOPISA-DTORHVGOSA-N	0	0	192.262	0.063	10	30		ACEERN
N#C[C@@H]1CC[C@@H]2[C@H](O)CCCN12	259586017	573935016	/nfs/dbraw/zinc/93/50/16/573935016.db2.gz	KUBHZNSGPSJZOU-DJLDLDEBSA-N	0	0	166.224	0.498	10	30		ACEERN
CC1(C)C=CC(=O)[C@@H]2O[C@@H]21	238197300	573935126	/nfs/dbraw/zinc/93/51/26/573935126.db2.gz	FUNVGDIBWCPCMU-BQBZGAKWSA-N	0	0	138.166	0.919	10	30		ACEERN
N#Cc1cc(C=O)cc(NN)c1	306827899	573935139	/nfs/dbraw/zinc/93/51/39/573935139.db2.gz	FAZKULXOBZFLRN-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
Cn1cc(N)c(-n2cc(C#N)cn2)n1	306190944	573935181	/nfs/dbraw/zinc/93/51/81/573935181.db2.gz	MTTCZCPAMWJOLD-UHFFFAOYSA-N	0	0	188.194	0.060	10	30		ACEERN
CCN1C(=O)C[C@H](C#N)[C@H]1C	259586650	573935230	/nfs/dbraw/zinc/93/52/30/573935230.db2.gz	ZRYYZFREXBSRAO-RNFRBKRXSA-N	0	0	152.197	0.767	10	30		ACEERN
O=CCSc1ncns1	87515695	573935314	/nfs/dbraw/zinc/93/53/14/573935314.db2.gz	NYLCVFIFIOVLLO-UHFFFAOYSA-N	0	0	160.223	0.829	10	30		ACEERN
CC(C)(C#N)CCCN1C[C@H](O)CO1	308465291	573935463	/nfs/dbraw/zinc/93/54/63/573935463.db2.gz	HQOFCUOCMZDCTH-VIFPVBQESA-N	0	0	198.266	0.924	10	30		ACEERN
C=CC[C@@H]1C[C@H](CO)NC1=O	197757191	573935695	/nfs/dbraw/zinc/93/56/95/573935695.db2.gz	BXCOIVIXEVQHFV-RNFRBKRXSA-N	0	0	155.197	0.060	10	30		ACEERN
C[C@H](CC#N)[NH2+]CC1(CO)CC1	131776439	573935698	/nfs/dbraw/zinc/93/56/98/573935698.db2.gz	XBPUEWOZXLVJMO-MRVPVSSYSA-N	0	0	168.240	0.651	10	30		ACEERN
N#CCCC(N)=S	81173562	573935733	/nfs/dbraw/zinc/93/57/33/573935733.db2.gz	KZAXEUJNRGIVFG-UHFFFAOYSA-N	0	0	114.173	0.576	10	30		ACEERN
CC[C@](C)(CNC(=O)CS)OC	323241330	573935761	/nfs/dbraw/zinc/93/57/61/573935761.db2.gz	QUINQTNFNMMXJF-MRVPVSSYSA-N	0	0	191.296	0.848	10	30		ACEERN
C#C[C@](C)(OC(=O)NC(N)=O)C(C)C	238196813	573935798	/nfs/dbraw/zinc/93/57/98/573935798.db2.gz	RGWBIWZJIHLLTG-VIFPVBQESA-N	0	0	198.222	0.839	10	30		ACEERN
N#CCNC(=O)OCc1cccnc1	258523049	573935896	/nfs/dbraw/zinc/93/58/96/573935896.db2.gz	GKQSLZDPAVOYDW-UHFFFAOYSA-N	0	0	191.190	0.831	10	30		ACEERN
O=C[C@H](O)Cc1ccncc1Cl	84990587	573935900	/nfs/dbraw/zinc/93/59/00/573935900.db2.gz	JSMDAXWQRABYJT-SSDOTTSWSA-N	0	0	185.610	0.837	10	30		ACEERN
CC1(C)C=CC(=O)[C@H]2O[C@H]21	238197445	573935972	/nfs/dbraw/zinc/93/59/72/573935972.db2.gz	FUNVGDIBWCPCMU-RNFRBKRXSA-N	0	0	138.166	0.919	10	30		ACEERN
CC(C)C(=O)N[C@@]1(C#N)CCCNC1	238196434	573935949	/nfs/dbraw/zinc/93/59/49/573935949.db2.gz	VXWDKPQFSGGKGR-SNVBAGLBSA-N	0	0	195.266	0.404	10	30		ACEERN
O=C[C@H](O)Cc1ccccn1	84990573	573936033	/nfs/dbraw/zinc/93/60/33/573936033.db2.gz	JUJOAQZYIONFPC-MRVPVSSYSA-N	0	0	151.165	0.184	10	30		ACEERN
O=C[C@@H](O)c1ccc2c(c1)OCCO2	84990498	573936120	/nfs/dbraw/zinc/93/61/20/573936120.db2.gz	VRNBDYXGBQOLAX-MRVPVSSYSA-N	0	0	194.186	0.690	10	30		ACEERN
CC(C)S(=O)(=O)C1(C#N)COC1	259244331	573936216	/nfs/dbraw/zinc/93/62/16/573936216.db2.gz	OLMAVAIGJHBEKF-UHFFFAOYSA-N	0	0	189.236	0.102	10	30		ACEERN
CCn1cc([C@@H](O)C=O)cn1	84990625	573936224	/nfs/dbraw/zinc/93/62/24/573936224.db2.gz	MIIPJMOUBUENMS-ZETCQYMHSA-N	0	0	154.169	0.135	10	30		ACEERN
CC1=CC(=S(=O)=O)[C@@H](C=O)C=C1	103818844	573938118	/nfs/dbraw/zinc/93/81/18/573938118.db2.gz	BQBSEDMYPIIMFS-SSDOTTSWSA-N	0	0	184.216	0.369	10	30		ACEERN
CCCCCN1C(=O)COC[C@H]1C#N	259243971	573938168	/nfs/dbraw/zinc/93/81/68/573938168.db2.gz	IETXNEAICHUMLW-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
N#Cc1cnnc(NC2CC(O)C2)c1	306838052	573938212	/nfs/dbraw/zinc/93/82/12/573938212.db2.gz	WPSYTHNVLXZAPD-UHFFFAOYSA-N	0	0	190.206	0.283	10	30		ACEERN
C=CC[C@@H](NC(C)=O)C(=O)NCC	308467610	573938220	/nfs/dbraw/zinc/93/82/20/573938220.db2.gz	JMYUMDIWKVSMJW-MRVPVSSYSA-N	0	0	184.239	0.203	10	30		ACEERN
O=C[C@@H](O)Cc1ccccn1	84990571	573938095	/nfs/dbraw/zinc/93/80/95/573938095.db2.gz	JUJOAQZYIONFPC-QMMMGPOBSA-N	0	0	151.165	0.184	10	30		ACEERN
CC[C@H](C#N)N1CC(CO)C1	84989270	573939663	/nfs/dbraw/zinc/93/96/63/573939663.db2.gz	YXFZQZOYMJQVSD-MRVPVSSYSA-N	0	0	154.213	0.213	10	30		ACEERN
O=C[C@@H](O)c1cccnc1	84990479	573939075	/nfs/dbraw/zinc/93/90/75/573939075.db2.gz	XUBMVOBWBATFSE-SSDOTTSWSA-N	0	0	137.138	0.314	10	30		ACEERN
C#C[C@@H](OC(=O)[C@H](C)OC)C1CC1	308467390	573939125	/nfs/dbraw/zinc/93/91/25/573939125.db2.gz	JJHLFIPUUISJAR-IONNQARKSA-N	0	0	182.219	0.976	10	30		ACEERN
C[C@@H](CO)NN=CC1(F)CC1	393598813	573939206	/nfs/dbraw/zinc/93/92/06/573939206.db2.gz	NOEMHTYTDFNWGU-LURJTMIESA-N	0	0	160.192	0.445	10	30		ACEERN
CC1(C)O[C@H]2[C@H](C=O)C[C@H](C=O)[C@H]2O1	238201186	573939374	/nfs/dbraw/zinc/93/93/74/573939374.db2.gz	NLCVHIWOBPWLKR-SPJNRGJMSA-N	0	0	198.218	0.540	10	30		ACEERN
CC(C)O[C@@H]1CCC(=O)C1=O	238201008	573939498	/nfs/dbraw/zinc/93/94/98/573939498.db2.gz	MSIBLKGOOZMUBI-SFYZADRCSA-N	0	0	156.181	0.280	10	30		ACEERN
COC[C@H](O)CN(C)C(C)(C)C#N	308469169	573939543	/nfs/dbraw/zinc/93/95/43/573939543.db2.gz	JXUBQLCQPXLMTR-MRVPVSSYSA-N	0	0	186.255	0.228	10	30		ACEERN
C=C=CCN1C(=O)OC[C@H]1C=O	222817110	573939611	/nfs/dbraw/zinc/93/96/11/573939611.db2.gz	VZSMVXKCLKZUEG-SSDOTTSWSA-N	0	0	167.164	0.347	10	30		ACEERN
CC[C@@H](C)C[C@H](O)C=O	84990803	573941906	/nfs/dbraw/zinc/94/19/06/573941906.db2.gz	XBQUYNDUMHCBOO-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
O=C[C@H](O)Cc1cccc(F)c1	84990827	573941830	/nfs/dbraw/zinc/94/18/30/573941830.db2.gz	HPUOHUYMGHOZDE-SECBINFHSA-N	0	0	168.167	0.928	10	30		ACEERN
C=C[C@H](C)[C@@H]1COC(=O)N1	222813556	573941856	/nfs/dbraw/zinc/94/18/56/573941856.db2.gz	COERGJYICMEAKF-WDSKDSINSA-N	0	0	141.170	0.917	10	30		ACEERN
O=C[C@@H](O)Cc1ccsc1	84991203	573944398	/nfs/dbraw/zinc/94/43/98/573944398.db2.gz	VMGJJWLJHVPFMQ-ZETCQYMHSA-N	0	0	156.206	0.850	10	30		ACEERN
C[C@@H](C#N)CNCCC#N	104087199	573953123	/nfs/dbraw/zinc/95/31/23/573953123.db2.gz	IADMFFZTSKMBNU-ZETCQYMHSA-N	0	0	137.186	0.649	10	30		ACEERN
Cn1cc([C@@](C)(O)CC=O)cn1	84996560	573943696	/nfs/dbraw/zinc/94/36/96/573943696.db2.gz	QLRKQBWVALHBPC-QMMMGPOBSA-N	0	0	168.196	0.217	10	30		ACEERN
CC(C)C[C@H](O)C=O	84990796	573943771	/nfs/dbraw/zinc/94/37/71/573943771.db2.gz	JXHLRWGQMIUGOS-LURJTMIESA-N	0	0	116.160	0.592	10	30		ACEERN
C[C@](O)(CC=O)c1cccnc1	84996176	573943804	/nfs/dbraw/zinc/94/38/04/573943804.db2.gz	GXMUBGYXNBGVMC-VIFPVBQESA-N	0	0	165.192	0.878	10	30		ACEERN
CC(C)O[C@H]1CCC(=O)C1=O	238203413	573943840	/nfs/dbraw/zinc/94/38/40/573943840.db2.gz	MSIBLKGOOZMUBI-YUMQZZPRSA-N	0	0	156.181	0.280	10	30		ACEERN
Cc1nc(C[C@@H](O)C=O)cs1	84991117	573943852	/nfs/dbraw/zinc/94/38/52/573943852.db2.gz	NTMCOJFJEFKLFZ-SSDOTTSWSA-N	0	0	171.221	0.554	10	30		ACEERN
O=C[C@@H](O)CCC(F)(F)F	84991281	573943876	/nfs/dbraw/zinc/94/38/76/573943876.db2.gz	KHPLVSDWFKDRLW-BYPYZUCNSA-N	0	0	156.103	0.889	10	30		ACEERN
C[C@@](O)(CC=O)c1cccnc1	84996173	573943992	/nfs/dbraw/zinc/94/39/92/573943992.db2.gz	GXMUBGYXNBGVMC-SECBINFHSA-N	0	0	165.192	0.878	10	30		ACEERN
C=C(C(=O)[O-])C1CC[NH2+]CC1	118699399	573944010	/nfs/dbraw/zinc/94/40/10/573944010.db2.gz	UAOJPKGQLMPQKE-UHFFFAOYSA-N	0	0	155.197	0.627	10	30		ACEERN
CC1=C(C)[C@](C)(O)C(=O)CC1=O	238203472	573944075	/nfs/dbraw/zinc/94/40/75/573944075.db2.gz	GLSOJFCKDFUMQA-VIFPVBQESA-N	0	0	168.192	0.616	10	30		ACEERN
O=C[C@H](O)CCC(F)(F)F	84991284	573944138	/nfs/dbraw/zinc/94/41/38/573944138.db2.gz	KHPLVSDWFKDRLW-SCSAIBSYSA-N	0	0	156.103	0.889	10	30		ACEERN
CC(C)C[C@H](O)C#CCO	238201800	573944175	/nfs/dbraw/zinc/94/41/75/573944175.db2.gz	VWIHGNRUNCJKEZ-MRVPVSSYSA-N	0	0	142.198	0.389	10	30		ACEERN
COc1c(C)ncc(CO)c1C=NO	308469358	573944388	/nfs/dbraw/zinc/94/43/88/573944388.db2.gz	OMTYOHICHRMINQ-UHFFFAOYSA-N	0	0	196.206	0.699	10	30		ACEERN
O=C[C@H](O)Cc1cccs1	84991305	573944405	/nfs/dbraw/zinc/94/44/05/573944405.db2.gz	ZYGRHMXHSKONCW-ZCFIWIBFSA-N	0	0	156.206	0.850	10	30		ACEERN
CCn1ccnc1[C@H](O)C=O	84991267	573944303	/nfs/dbraw/zinc/94/43/03/573944303.db2.gz	KZPFDCHONMFEPI-ZCFIWIBFSA-N	0	0	154.169	0.135	10	30		ACEERN
CC[C@H](C)C[C@H](O)C=O	84990805	573944332	/nfs/dbraw/zinc/94/43/32/573944332.db2.gz	XBQUYNDUMHCBOO-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
CCC(CC)(C(N)=O)[N+](=O)[O-]	238202496	573945282	/nfs/dbraw/zinc/94/52/82/573945282.db2.gz	WBRVWKNNXQIICK-UHFFFAOYSA-N	0	0	160.173	0.307	10	30		ACEERN
O=C[C@H]1CCCCCS1(=O)=O	257907521	573945300	/nfs/dbraw/zinc/94/53/00/573945300.db2.gz	PUDBVWYQZLSIEK-SSDOTTSWSA-N	0	0	176.237	0.543	10	30		ACEERN
CC(C)O[C@@H]1C=C[C@@H](O)[C@@H](C=O)O1	238204442	573946811	/nfs/dbraw/zinc/94/68/11/573946811.db2.gz	FHCUHBIAIGAUHN-HLTSFMKQSA-N	0	0	186.207	0.252	10	30		ACEERN
CC(C)N(CC(N)=O)[C@H](C)CC#N	42428896	573948816	/nfs/dbraw/zinc/94/88/16/573948816.db2.gz	YKCXGBYUYWTXMQ-MRVPVSSYSA-N	0	0	183.255	0.484	10	30		ACEERN
C[C@H](C#N)N1CCn2cnnc2C1	81535507	573950491	/nfs/dbraw/zinc/95/04/91/573950491.db2.gz	JLGZJADQLLQZIZ-SSDOTTSWSA-N	0	0	177.211	0.006	10	30		ACEERN
C=C[C@@](O)(C(C)C)[C@H](C)O	238206173	573948311	/nfs/dbraw/zinc/94/83/11/573948311.db2.gz	KQFKJTNMCHFSFM-JGVFFNPUSA-N	0	0	144.214	0.940	10	30		ACEERN
Cc1[n-]c(=O)cc(C[NH3+])c1C#N	306843779	573948502	/nfs/dbraw/zinc/94/85/02/573948502.db2.gz	DGABUCJNOXYZDQ-UHFFFAOYSA-N	0	0	163.180	0.426	10	30		ACEERN
CCCN(CC#N)C[C@@H](O)CC	45092690	573948430	/nfs/dbraw/zinc/94/84/30/573948430.db2.gz	HMWNREBLYNXFRK-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CCCN(CC#N)CCC(N)=O	45092553	573948465	/nfs/dbraw/zinc/94/84/65/573948465.db2.gz	XSZIAXJMVPUYFJ-UHFFFAOYSA-N	0	0	169.228	0.097	10	30		ACEERN
C=CC[C@]1(C(C)C)NC(=O)NC1=O	238204964	573948495	/nfs/dbraw/zinc/94/84/95/573948495.db2.gz	JTBSDQPGIPNWQV-SECBINFHSA-N	0	0	182.223	0.797	10	30		ACEERN
N#CCC12OCC(CO1)CO2	259248970	573948593	/nfs/dbraw/zinc/94/85/93/573948593.db2.gz	AERHBBPJXIBVGC-UHFFFAOYSA-N	0	0	155.153	0.247	10	30		ACEERN
CC1=C(CC(N)=O)C(=O)CC1	238206365	573948770	/nfs/dbraw/zinc/94/87/70/573948770.db2.gz	QKCHPXHNJOCTOI-UHFFFAOYSA-N	0	0	153.181	0.541	10	30		ACEERN
CC(C)N1C[C@@H](C#N)COC1=O	259248536	573948871	/nfs/dbraw/zinc/94/88/71/573948871.db2.gz	IJHNQEKEGXLNRY-SSDOTTSWSA-N	0	0	168.196	0.987	10	30		ACEERN
CC[C@@H](CC#N)N(CC(N)=O)C(C)C	42428859	573948908	/nfs/dbraw/zinc/94/89/08/573948908.db2.gz	PEPLSLORLKUXGO-VIFPVBQESA-N	0	0	197.282	0.874	10	30		ACEERN
CC(C)CCNC(=O)CN(C)CC#N	45060002	573948928	/nfs/dbraw/zinc/94/89/28/573948928.db2.gz	JIQLGPMAHHKKGH-UHFFFAOYSA-N	0	0	197.282	0.604	10	30		ACEERN
C#C[C@@](C)(OC(=O)NC(N)=O)C(C)C	238205160	573948997	/nfs/dbraw/zinc/94/89/97/573948997.db2.gz	RGWBIWZJIHLLTG-SECBINFHSA-N	0	0	198.222	0.839	10	30		ACEERN
CCCN(CC#N)[C@@H]1CCOC1=O	45092464	573949031	/nfs/dbraw/zinc/94/90/31/573949031.db2.gz	HYCDLOMZOINTCJ-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
CCCN(CC#N)C[C@@H](C)O	45092682	573949079	/nfs/dbraw/zinc/94/90/79/573949079.db2.gz	YNAIOIRCISATBV-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
CCCC(=O)C#CN1CCOCC1	259249312	573949113	/nfs/dbraw/zinc/94/91/13/573949113.db2.gz	PRHBCONIXWLKJW-UHFFFAOYSA-N	0	0	181.235	0.649	10	30		ACEERN
C[C@H](C#N)CN1CCn2cnnc2C1	81535520	573949429	/nfs/dbraw/zinc/94/94/29/573949429.db2.gz	JMYNJOSLDAIODD-MRVPVSSYSA-N	0	0	191.238	0.253	10	30		ACEERN
CN[C@H](C=O)c1ccc[nH]1	259248539	573949444	/nfs/dbraw/zinc/94/94/44/573949444.db2.gz	HDSRSEPRTLJFOE-SSDOTTSWSA-N	0	0	138.170	0.474	10	30		ACEERN
C#CCNC(=O)OCC=C	104083697	573949473	/nfs/dbraw/zinc/94/94/73/573949473.db2.gz	CPELOBVQNADEDB-UHFFFAOYSA-N	0	0	139.154	0.532	10	30		ACEERN
N#CCCn1cnc([N+](=O)[O-])n1	110479851	573949715	/nfs/dbraw/zinc/94/97/15/573949715.db2.gz	RRWFQLWZNQTWMN-UHFFFAOYSA-N	0	0	167.128	0.100	10	30		ACEERN
CCCN(CC#N)C(=O)[C@H]1CCOC1	45092363	573949726	/nfs/dbraw/zinc/94/97/26/573949726.db2.gz	GTIVPTXWHPFRTJ-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
C#CC(=O)c1cncs1	87572629	573950460	/nfs/dbraw/zinc/95/04/60/573950460.db2.gz	NTVCNNKUUOQNPB-UHFFFAOYSA-N	0	0	137.163	0.959	10	30		ACEERN
CCCN(CC#N)C(=O)[C@@H]1CCOC1	45092362	573949759	/nfs/dbraw/zinc/94/97/59/573949759.db2.gz	GTIVPTXWHPFRTJ-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CCCN(CC#N)S(=O)(=O)CC	45092448	573949847	/nfs/dbraw/zinc/94/98/47/573949847.db2.gz	ZCEJTHOIEULKIG-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
C[C@H](C#N)NCCc1nccn1C	45134310	573949987	/nfs/dbraw/zinc/94/99/87/573949987.db2.gz	HIWMCXIDQNZCJE-MRVPVSSYSA-N	0	0	178.239	0.464	10	30		ACEERN
CC(C)NC(=O)[C@H](C)N(C)CC#N	45050037	573949998	/nfs/dbraw/zinc/94/99/98/573949998.db2.gz	QGCDXBSOQURVBS-QMMMGPOBSA-N	0	0	183.255	0.355	10	30		ACEERN
CCC(CC)NC(=O)CN(C)CC#N	45059988	573950064	/nfs/dbraw/zinc/95/00/64/573950064.db2.gz	CUFIVGZOPTUITE-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CCCN(CC#N)CCCCO	45092716	573950082	/nfs/dbraw/zinc/95/00/82/573950082.db2.gz	RPKLSQJBQKGVNH-UHFFFAOYSA-N	0	0	170.256	0.994	10	30		ACEERN
CCCN(CC#N)CCC(=O)N(C)C	45092696	573950478	/nfs/dbraw/zinc/95/04/78/573950478.db2.gz	BVXZCEXCWAFYLT-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
CCCN(CC#N)[C@H](C)C(=O)OC	45092723	573950134	/nfs/dbraw/zinc/95/01/34/573950134.db2.gz	DYTPSOOELIDKFJ-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCNC(=O)OC[C@H]1CO1	104083292	573950234	/nfs/dbraw/zinc/95/02/34/573950234.db2.gz	CYJYGHFPNHKGNB-RXMQYKEDSA-N	0	0	145.158	0.131	10	30		ACEERN
CC[C@H](C#N)N1CCn2cnnc2C1	81535558	573950281	/nfs/dbraw/zinc/95/02/81/573950281.db2.gz	SSORTEGJMLWMBZ-MRVPVSSYSA-N	0	0	191.238	0.396	10	30		ACEERN
CC(C)N(CC(N)=O)[C@@H](C)CC#N	42428895	573950335	/nfs/dbraw/zinc/95/03/35/573950335.db2.gz	YKCXGBYUYWTXMQ-QMMMGPOBSA-N	0	0	183.255	0.484	10	30		ACEERN
CCc1nn(C)cc1C#CCCO	85017769	573950379	/nfs/dbraw/zinc/95/03/79/573950379.db2.gz	LNTYYVLMQMSJNJ-UHFFFAOYSA-N	0	0	178.235	0.716	10	30		ACEERN
CC(C)[C@@H](C=O)N1C(=O)C=CC1=O	238207294	573950394	/nfs/dbraw/zinc/95/03/94/573950394.db2.gz	MPFXBUZHMSFQPM-SSDOTTSWSA-N	0	0	181.191	0.135	10	30		ACEERN
CCCN(CC#N)C[C@@H](C)C(N)=O	45092555	573950516	/nfs/dbraw/zinc/95/05/16/573950516.db2.gz	YTHWPFNJNILYEC-MRVPVSSYSA-N	0	0	183.255	0.343	10	30		ACEERN
CCCN(CC#N)CC(=O)NCC	45092616	573950548	/nfs/dbraw/zinc/95/05/48/573950548.db2.gz	JHNOCOJKUDETEC-UHFFFAOYSA-N	0	0	183.255	0.358	10	30		ACEERN
CC1=C(N)C(=O)[C@](C#N)(C(C)C)C1=O	238206647	573950576	/nfs/dbraw/zinc/95/05/76/573950576.db2.gz	DQQBPRRGFZRSET-SNVBAGLBSA-N	0	0	192.218	0.537	10	30		ACEERN
C/C(C#C[C@@H](O)C(C)C)=C\CO	238207795	573950629	/nfs/dbraw/zinc/95/06/29/573950629.db2.gz	ZSNXCTVFFXSBRN-OLKPEBQYSA-N	0	0	168.236	0.945	10	30		ACEERN
CN(C)CC(=O)CC#N	259248647	573950881	/nfs/dbraw/zinc/95/08/81/573950881.db2.gz	OSHLNYWMUJYUOT-UHFFFAOYSA-N	0	0	126.159	0.031	10	30		ACEERN
CCCN(CC#N)[C@H](C)C(=O)NC	45092519	573950840	/nfs/dbraw/zinc/95/08/40/573950840.db2.gz	MEOZUGUFBYSDSN-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)[C@@H](C=O)[C@@H](C)O	238206982	573950855	/nfs/dbraw/zinc/95/08/55/573950855.db2.gz	QBUZDDWAZYTGBV-RNFRBKRXSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)C(/C=N/O)(CO)CO	238208612	573950869	/nfs/dbraw/zinc/95/08/69/573950869.db2.gz	OFARYCRFVSEROA-FPYGCLRLSA-N	0	0	161.201	0.073	10	30		ACEERN
CC1(c2nnc(CC#N)[nH]2)CC1	87554269	573950910	/nfs/dbraw/zinc/95/09/10/573950910.db2.gz	APXQOSCMXIURKA-UHFFFAOYSA-N	0	0	162.196	0.922	10	30		ACEERN
CN1CC(n2nccc2CC#N)C1	257910308	573953141	/nfs/dbraw/zinc/95/31/41/573953141.db2.gz	QGGCVFQASVKIIH-UHFFFAOYSA-N	0	0	176.223	0.436	10	30		ACEERN
CN1CCCC[C@H]1[C@H](N)C#N	259587310	573953145	/nfs/dbraw/zinc/95/31/45/573953145.db2.gz	KWVWDBCNMOUZOT-SFYZADRCSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@@H](C#N)CN1CCn2cnnc2C1	81535523	573952816	/nfs/dbraw/zinc/95/28/16/573952816.db2.gz	JMYNJOSLDAIODD-QMMMGPOBSA-N	0	0	191.238	0.253	10	30		ACEERN
CN1CCCC[C@@H]1[C@@H](N)C#N	259587309	573953051	/nfs/dbraw/zinc/95/30/51/573953051.db2.gz	KWVWDBCNMOUZOT-JGVFFNPUSA-N	0	0	153.229	0.322	10	30		ACEERN
CC(=O)[C@@H](O)[C@H](C=O)C(C)C	238207158	573952648	/nfs/dbraw/zinc/95/26/48/573952648.db2.gz	LJSGWXVGGGEUQL-HTQZYQBOSA-N	0	0	158.197	0.407	10	30		ACEERN
CCCN(CC#N)C[C@H](C)O	45092683	573952678	/nfs/dbraw/zinc/95/26/78/573952678.db2.gz	YNAIOIRCISATBV-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
CC(C)[C@H](O)C#Cc1cc[nH]n1	238208272	573952697	/nfs/dbraw/zinc/95/26/97/573952697.db2.gz	FMVPRAZHJPXINY-SECBINFHSA-N	0	0	164.208	0.778	10	30		ACEERN
N#C[C@@H]1CN(CCC[C@H]2CO2)CCO1	308471440	573952732	/nfs/dbraw/zinc/95/27/32/573952732.db2.gz	IDTVMOCBEVVLFF-VHSXEESVSA-N	0	0	196.250	0.390	10	30		ACEERN
Cn1cc2c(=O)[nH]cnc2c1C#N	259248779	573952745	/nfs/dbraw/zinc/95/27/45/573952745.db2.gz	DLRAKNSANYWCPP-UHFFFAOYSA-N	0	0	174.163	0.546	10	30		ACEERN
CCCCNC1=CC(=O)C=CC1=O	238207984	573952752	/nfs/dbraw/zinc/95/27/52/573952752.db2.gz	KZFMBRDRHRJANY-UHFFFAOYSA-N	0	0	179.219	0.968	10	30		ACEERN
CN[C@@H](C=O)c1ccc[nH]1	259248541	573952956	/nfs/dbraw/zinc/95/29/56/573952956.db2.gz	HDSRSEPRTLJFOE-ZETCQYMHSA-N	0	0	138.170	0.474	10	30		ACEERN
N#CCc1cnn(-c2ccccn2)c1N	87579887	573952992	/nfs/dbraw/zinc/95/29/92/573952992.db2.gz	DEOCEFIJMHVSFU-UHFFFAOYSA-N	0	0	199.217	0.916	10	30		ACEERN
CCCN(CC#N)C(=O)NCC	45092378	573953027	/nfs/dbraw/zinc/95/30/27/573953027.db2.gz	BYQSRWVOVFWXJZ-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
CC1(C)[C@@H](O)C[C@H]1C#N	238209809	573954074	/nfs/dbraw/zinc/95/40/74/573954074.db2.gz	JYBAAQIAZIVRHC-WDSKDSINSA-N	0	0	125.171	0.917	10	30		ACEERN
O=CCCN1N[C@@H](C2CC2)CC1=O	257910328	573954450	/nfs/dbraw/zinc/95/44/50/573954450.db2.gz	QGKCRHUDQKWKIK-MRVPVSSYSA-N	0	0	182.223	0.091	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](C)[C@H]1CO)C(=O)[O-]	299916722	573954172	/nfs/dbraw/zinc/95/41/72/573954172.db2.gz	WRXYVZJPVPZRQO-VXNVDRBHSA-N	0	0	199.250	0.330	10	30		ACEERN
N#CCCNCC#N	104087203	573954288	/nfs/dbraw/zinc/95/42/88/573954288.db2.gz	PGLAKXVNMUCTLS-UHFFFAOYSA-N	0	0	109.132	0.013	10	30		ACEERN
CCC(C)N=Nc1nc[nH]c1C(N)=O	238210057	573954302	/nfs/dbraw/zinc/95/43/02/573954302.db2.gz	HXNAHSLIZZVHIB-LFYBBSHMSA-N	0	0	195.226	0.706	10	30		ACEERN
COC(=O)[C@@H]1CCCN1[C@@H](C)CC#N	223613897	573954321	/nfs/dbraw/zinc/95/43/21/573954321.db2.gz	DTMOGMOCENIDAE-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@](N)(C#N)COC[C@H]1CCOC1	45215342	573954399	/nfs/dbraw/zinc/95/43/99/573954399.db2.gz	ZFQPAAXMUNIDQZ-IUCAKERBSA-N	0	0	184.239	0.280	10	30		ACEERN
C=CC[C@@H](N)C(=O)O[C@H](C)COC	127864497	573956946	/nfs/dbraw/zinc/95/69/46/573956946.db2.gz	OGQRQGFDKFLIRL-HTQZYQBOSA-N	0	0	187.239	0.468	10	30		ACEERN
C[C@@](N)(C#N)COC[C@@H]1CCCCO1	45208363	573956851	/nfs/dbraw/zinc/95/68/51/573956851.db2.gz	WOPWFSBBGQTIRK-VHSXEESVSA-N	0	0	198.266	0.813	10	30		ACEERN
C=CC[C@@H](N)C(=O)OC[C@H]1CCOC1	127856717	573957041	/nfs/dbraw/zinc/95/70/41/573957041.db2.gz	RMGGCWCDJYSKCD-DTWKUNHWSA-N	0	0	199.250	0.470	10	30		ACEERN
C[C@@](N)(C#N)COC[C@@H]1CCOC1	45215340	573957096	/nfs/dbraw/zinc/95/70/96/573957096.db2.gz	ZFQPAAXMUNIDQZ-RKDXNWHRSA-N	0	0	184.239	0.280	10	30		ACEERN
CCCNC(=O)[C@H](C)N(C)[C@@H](C)C#N	45143704	573956151	/nfs/dbraw/zinc/95/61/51/573956151.db2.gz	UJUAFJOIOIGHHI-IUCAKERBSA-N	0	0	197.282	0.745	10	30		ACEERN
C[C@H](C#N)N(C)CC(=O)N(C)C1CC1	45144345	573956170	/nfs/dbraw/zinc/95/61/70/573956170.db2.gz	HXQMGVZCZOGRBT-MRVPVSSYSA-N	0	0	195.266	0.451	10	30		ACEERN
Cc1nc(Cn2cc(C#N)cn2)n[nH]1	306387494	573956208	/nfs/dbraw/zinc/95/62/08/573956208.db2.gz	ZGAIXUDPXFMERZ-UHFFFAOYSA-N	0	0	188.194	0.230	10	30		ACEERN
CCCNC(=O)N(C)[C@H](C)C#N	45143001	573956349	/nfs/dbraw/zinc/95/63/49/573956349.db2.gz	VHLGUJMEJIWOSI-SSDOTTSWSA-N	0	0	169.228	0.950	10	30		ACEERN
CN(C)c1cccc(/C(N)=N/O)n1	81618333	573956361	/nfs/dbraw/zinc/95/63/61/573956361.db2.gz	PEGCJRMIWICXOM-UHFFFAOYSA-N	0	0	180.211	0.242	10	30		ACEERN
Cc1ncc(C#N)c(N[C@@H](C)CO)n1	306382261	573956420	/nfs/dbraw/zinc/95/64/20/573956420.db2.gz	AQPFBCGNMFUJST-LURJTMIESA-N	0	0	192.222	0.449	10	30		ACEERN
C[C@@](N)(C#N)COC[C@H]1CCCCO1	45208365	573956433	/nfs/dbraw/zinc/95/64/33/573956433.db2.gz	WOPWFSBBGQTIRK-NXEZZACHSA-N	0	0	198.266	0.813	10	30		ACEERN
C#CCCNC(=O)N(C)CC(F)F	308471506	573956458	/nfs/dbraw/zinc/95/64/58/573956458.db2.gz	KQUIFENBGLXLFJ-UHFFFAOYSA-N	0	0	190.193	0.916	10	30		ACEERN
CCN(CC/C(N)=N/O)CC(F)F	42453083	573956468	/nfs/dbraw/zinc/95/64/68/573956468.db2.gz	AVGZJFUMCPXTKU-UHFFFAOYSA-N	0	0	195.213	0.710	10	30		ACEERN
CSc1cccc(/C(N)=N/O)n1	81622957	573956568	/nfs/dbraw/zinc/95/65/68/573956568.db2.gz	YFSFLENKUQAAGI-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
C[C@@](N)(C#N)CCOC[C@@H]1CCOC1	45215460	573956636	/nfs/dbraw/zinc/95/66/36/573956636.db2.gz	FABNLZXZCSHWPB-ZJUUUORDSA-N	0	0	198.266	0.671	10	30		ACEERN
CNC(=O)N(C)CCC#N	104153196	573956792	/nfs/dbraw/zinc/95/67/92/573956792.db2.gz	AVWPNUFFHQYFIO-UHFFFAOYSA-N	0	0	141.174	0.171	10	30		ACEERN
N#C[C@H](NCCO)C1CCC1	87585316	573956795	/nfs/dbraw/zinc/95/67/95/573956795.db2.gz	NZNCSADBCOWVLA-QMMMGPOBSA-N	0	0	154.213	0.261	10	30		ACEERN
C/C(=N\O)[C@@H](O)C(C)C	238210352	573956914	/nfs/dbraw/zinc/95/69/14/573956914.db2.gz	FTJSHFXSBAFJQZ-YXXZKMSWSA-N	0	0	131.175	0.853	10	30		ACEERN
CCN(C)c1cccc(/C(N)=N/O)n1	81618469	573956998	/nfs/dbraw/zinc/95/69/98/573956998.db2.gz	CDRDZYBCUSOUSL-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
C#CCN[C@H](C#N)C1CCC1	87585310	573958058	/nfs/dbraw/zinc/95/80/58/573958058.db2.gz	MVIKHTMJCVHCDO-SECBINFHSA-N	0	0	148.209	0.901	10	30		ACEERN
C[C@](N)(C#N)COC[C@@H]1CCOC1	45215337	573958157	/nfs/dbraw/zinc/95/81/57/573958157.db2.gz	ZFQPAAXMUNIDQZ-BDAKNGLRSA-N	0	0	184.239	0.280	10	30		ACEERN
CCCN1CCCN=C1NC#N	238215652	573958164	/nfs/dbraw/zinc/95/81/64/573958164.db2.gz	LQSIBZDPNGMTSL-UHFFFAOYSA-N	0	0	166.228	0.529	10	30		ACEERN
C[C@](N)(C#N)CCOC[C@H]1CCOC1	45215463	573958166	/nfs/dbraw/zinc/95/81/66/573958166.db2.gz	FABNLZXZCSHWPB-VHSXEESVSA-N	0	0	198.266	0.671	10	30		ACEERN
C=CC[NH+]1CC(CC(=O)[O-])C1	81744102	573958210	/nfs/dbraw/zinc/95/82/10/573958210.db2.gz	OCTGVVFNCXSFFB-UHFFFAOYSA-N	0	0	155.197	0.579	10	30		ACEERN
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CCCCOC#CC=O	238212085	573958349	/nfs/dbraw/zinc/95/83/49/573958349.db2.gz	XGVNMRDHQKXGIT-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
C[C@@](N)(C#N)COC[C@H]1CCOC1	45215344	573958376	/nfs/dbraw/zinc/95/83/76/573958376.db2.gz	ZFQPAAXMUNIDQZ-DTWKUNHWSA-N	0	0	184.239	0.280	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CCC=O)N1	257912678	573958495	/nfs/dbraw/zinc/95/84/95/573958495.db2.gz	QLAUPCHFAUZVPK-QMMMGPOBSA-N	0	0	184.239	0.337	10	30		ACEERN
CCCNC(=O)[C@@H](C)N(C)[C@@H](C)C#N	45143702	573958518	/nfs/dbraw/zinc/95/85/18/573958518.db2.gz	UJUAFJOIOIGHHI-DTWKUNHWSA-N	0	0	197.282	0.745	10	30		ACEERN
O=CCc1cccc(O)c1CC=O	238724025	573960632	/nfs/dbraw/zinc/96/06/32/573960632.db2.gz	NQRXLFUUEFVHFA-UHFFFAOYSA-N	0	0	178.187	0.875	10	30		ACEERN
C#CC[C@H](N)C(=O)OC1CCC1	127858351	573960647	/nfs/dbraw/zinc/96/06/47/573960647.db2.gz	DTAWKLFBIHAXQU-QMMMGPOBSA-N	0	0	167.208	0.433	10	30		ACEERN
C=CC[C@@H](N)C(=O)O[C@@H]1CCOC1	127860888	573959556	/nfs/dbraw/zinc/95/95/56/573959556.db2.gz	FMSJFFPLYPLJDV-HTQZYQBOSA-N	0	0	185.223	0.222	10	30		ACEERN
C#CCN[C@@H](C#N)C1CCC1	87585309	573959617	/nfs/dbraw/zinc/95/96/17/573959617.db2.gz	MVIKHTMJCVHCDO-VIFPVBQESA-N	0	0	148.209	0.901	10	30		ACEERN
C#Cc1c(OC(C)C)c(=O)c1=O	197157280	573959661	/nfs/dbraw/zinc/95/96/61/573959661.db2.gz	NPLZLVBSTILPHZ-UHFFFAOYSA-N	0	0	164.160	0.051	10	30		ACEERN
O=C[C@H](O)CCc1cccc(O)c1	257920196	573959740	/nfs/dbraw/zinc/95/97/40/573959740.db2.gz	RIMIBLNWLPQCDF-SNVBAGLBSA-N	0	0	180.203	0.885	10	30		ACEERN
CCCC[C@@H](C#CCO)CO	238212646	573959798	/nfs/dbraw/zinc/95/97/98/573959798.db2.gz	PZEQGVHMGQMZLX-VIFPVBQESA-N	0	0	156.225	0.781	10	30		ACEERN
CN(C[C@@H]1CCCO1)C[C@@](C)(N)C#N	45177313	573959876	/nfs/dbraw/zinc/95/98/76/573959876.db2.gz	YYAWTOWYDWPYKL-UWVGGRQHSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@@](C#N)(Cn1cncn1)NC1CC1	45206917	573960099	/nfs/dbraw/zinc/96/00/99/573960099.db2.gz	HXPNHUATDXRDCQ-SECBINFHSA-N	0	0	191.238	0.312	10	30		ACEERN
CCCN[C@@](C)(C#N)CN(C)C	45175675	573960203	/nfs/dbraw/zinc/96/02/03/573960203.db2.gz	ICNUBKBOCVMRLS-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
C=CC[C@H](N)C(=O)OC1CCC1	127857890	573960247	/nfs/dbraw/zinc/96/02/47/573960247.db2.gz	RFEARRLZGOYDQY-QMMMGPOBSA-N	0	0	169.224	0.986	10	30		ACEERN
C[C@](C#N)(Cn1cccn1)NC1CC1	45206880	573960259	/nfs/dbraw/zinc/96/02/59/573960259.db2.gz	GUKPXHMAAMFOLJ-JTQLQIEISA-N	0	0	190.250	0.917	10	30		ACEERN
C[C@@](C#N)(Cn1ccnc1)NC1CC1	45183613	573960267	/nfs/dbraw/zinc/96/02/67/573960267.db2.gz	MKIYNDGTHPSIIA-SNVBAGLBSA-N	0	0	190.250	0.917	10	30		ACEERN
CC(C)[S@@+](C)CC(=O)[O-]	238215609	573960390	/nfs/dbraw/zinc/96/03/90/573960390.db2.gz	LYLZGEXPWXTGCS-SECBINFHSA-O	0	0	149.235	0.728	10	30		ACEERN
CCCCOC#CCO	238212101	573960428	/nfs/dbraw/zinc/96/04/28/573960428.db2.gz	ORSYRMDNDMCOGU-UHFFFAOYSA-N	0	0	128.171	0.756	10	30		ACEERN
CCc1nccn1C[C@@](C)(C#N)NC	45207208	573960753	/nfs/dbraw/zinc/96/07/53/573960753.db2.gz	XGULHYCPKJHZSI-SNVBAGLBSA-N	0	0	192.266	0.947	10	30		ACEERN
CCCCN(C)C[C@@](C)(N)C#N	45174621	573960872	/nfs/dbraw/zinc/96/08/72/573960872.db2.gz	YNRGPNDCIMIJET-VIFPVBQESA-N	0	0	169.272	0.959	10	30		ACEERN
CCC/C(=N/C#N)NC#N	238211250	573960986	/nfs/dbraw/zinc/96/09/86/573960986.db2.gz	KSFFCRRGYZKAMV-UHFFFAOYSA-N	0	0	136.158	0.737	10	30		ACEERN
C#CC[C@H](N)C(=O)OCCOCCC	127863178	573961052	/nfs/dbraw/zinc/96/10/52/573961052.db2.gz	JDTWIEOZHJEBQM-VIFPVBQESA-N	0	0	199.250	0.307	10	30		ACEERN
CSC(=NC1CCOCC1)NC#N	87587419	573961127	/nfs/dbraw/zinc/96/11/27/573961127.db2.gz	USLDTZOTGXNDQA-UHFFFAOYSA-N	0	0	199.279	0.955	10	30		ACEERN
C#CCCN/C(=N\C#N)SC	87587666	573961136	/nfs/dbraw/zinc/96/11/36/573961136.db2.gz	QLZLYDDNEKLGBF-UHFFFAOYSA-N	0	0	167.237	0.799	10	30		ACEERN
CCNc1nc(N)n(CCC#N)n1	87587048	573961184	/nfs/dbraw/zinc/96/11/84/573961184.db2.gz	SUIZKQAXGVPWGX-UHFFFAOYSA-N	0	0	180.215	0.206	10	30		ACEERN
CC(C)CCOC[C@H](N)C#N	45325637	573961244	/nfs/dbraw/zinc/96/12/44/573961244.db2.gz	CUOVHPHXOJKGNN-MRVPVSSYSA-N	0	0	156.229	0.900	10	30		ACEERN
CC1C(=O)C(=O)C(C)(C)[C@@H]1O	238212138	573961300	/nfs/dbraw/zinc/96/13/00/573961300.db2.gz	OVGSMTAIWQLIPB-ZCFIWIBFSA-N	0	0	156.181	0.788	10	30		ACEERN
C=C1C(=O)C=C(C)[C@H]1O	238215770	573961315	/nfs/dbraw/zinc/96/13/15/573961315.db2.gz	JYSMUVBIFGUDAZ-SSDOTTSWSA-N	0	0	124.139	0.433	10	30		ACEERN
C=CCN1C[C@H](C#N)COC1=O	259250937	573961357	/nfs/dbraw/zinc/96/13/57/573961357.db2.gz	INRZTNFGJBAMHC-ZETCQYMHSA-N	0	0	166.180	0.764	10	30		ACEERN
CCc1nccn1C[C@](C)(C#N)NC	45207209	573961455	/nfs/dbraw/zinc/96/14/55/573961455.db2.gz	XGULHYCPKJHZSI-JTQLQIEISA-N	0	0	192.266	0.947	10	30		ACEERN
CC1C(=O)C(=O)C[C@@H]1O	238212211	573961490	/nfs/dbraw/zinc/96/14/90/573961490.db2.gz	SIDLKTVNEUFVPX-BYPYZUCNSA-N	0	0	128.127	0.152	10	30		ACEERN
CCN[C@](C)(C#N)Cn1ccnc1	45183601	573961495	/nfs/dbraw/zinc/96/14/95/573961495.db2.gz	LZHYSBVCCLFKQV-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
CN[C@](C)(C#N)CCn1ccnc1	45183644	573961531	/nfs/dbraw/zinc/96/15/31/573961531.db2.gz	IIQDJRCJVKMJJJ-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
C=CCN1C[C@@H](C#N)COC1=O	259250933	573961562	/nfs/dbraw/zinc/96/15/62/573961562.db2.gz	INRZTNFGJBAMHC-SSDOTTSWSA-N	0	0	166.180	0.764	10	30		ACEERN
C[C@@](C#N)(Cn1cccn1)NC1CC1	45206881	573961571	/nfs/dbraw/zinc/96/15/71/573961571.db2.gz	GUKPXHMAAMFOLJ-SNVBAGLBSA-N	0	0	190.250	0.917	10	30		ACEERN
CS/C(=N\C#N)NC[C@H]1CCCO1	87587316	573961632	/nfs/dbraw/zinc/96/16/32/573961632.db2.gz	DYOQCGLLDPUNHF-SSDOTTSWSA-N	0	0	199.279	0.955	10	30		ACEERN
CN(CC1CC1)C[C@](C)(N)C#N	45176629	573961634	/nfs/dbraw/zinc/96/16/34/573961634.db2.gz	CKZUIINNYGRKAY-SECBINFHSA-N	0	0	167.256	0.569	10	30		ACEERN
CC1C[C@H](O)C(=O)C1=O	238212389	573961640	/nfs/dbraw/zinc/96/16/40/573961640.db2.gz	KASNVHSPUHSQDV-BYPYZUCNSA-N	0	0	128.127	0.152	10	30		ACEERN
O=C[C@@H](O)CCc1cccc(O)c1	257920190	573961642	/nfs/dbraw/zinc/96/16/42/573961642.db2.gz	RIMIBLNWLPQCDF-JTQLQIEISA-N	0	0	180.203	0.885	10	30		ACEERN
CSC(=NC#N)NC1CC(O)C1	87587735	573961726	/nfs/dbraw/zinc/96/17/26/573961726.db2.gz	HMSQZTAUKMDCCR-UHFFFAOYSA-N	0	0	185.252	0.299	10	30		ACEERN
CS/C(=N\C#N)N[C@@H]1CCCOC1	87587627	573961847	/nfs/dbraw/zinc/96/18/47/573961847.db2.gz	BSFLSTDYZOASIG-SSDOTTSWSA-N	0	0	199.279	0.955	10	30		ACEERN
CN(C)C[C@](C)(C#N)NC1CC1	45175681	573961961	/nfs/dbraw/zinc/96/19/61/573961961.db2.gz	OFJXWIKJYDFAPJ-VIFPVBQESA-N	0	0	167.256	0.582	10	30		ACEERN
CC(C)OCCOC[C@@H](N)C#N	45326264	573962043	/nfs/dbraw/zinc/96/20/43/573962043.db2.gz	HDEUNSFXNUXPPZ-QMMMGPOBSA-N	0	0	172.228	0.279	10	30		ACEERN
CCCN[C@@](C)(C#N)Cn1cncn1	45206913	573962054	/nfs/dbraw/zinc/96/20/54/573962054.db2.gz	JSFZAWIFXYSDRA-VIFPVBQESA-N	0	0	193.254	0.560	10	30		ACEERN
C[C@](O)(C=O)c1ccoc1	85073943	573964112	/nfs/dbraw/zinc/96/41/12/573964112.db2.gz	ZTFDQHOXECNNMT-ZETCQYMHSA-N	0	0	140.138	0.686	10	30		ACEERN
CC(C)CNC1(C#N)COC1	87597503	573965434	/nfs/dbraw/zinc/96/54/34/573965434.db2.gz	FVNASIWMXUPPLH-UHFFFAOYSA-N	0	0	154.213	0.525	10	30		ACEERN
CC1=CC(=O)C=C[C@@H]1O	238216362	573964066	/nfs/dbraw/zinc/96/40/66/573964066.db2.gz	PHROJIZVQXTCCO-ZETCQYMHSA-N	0	0	124.139	0.433	10	30		ACEERN
CN[C@H](C#N)COCC(C)C	45325840	573964454	/nfs/dbraw/zinc/96/44/54/573964454.db2.gz	MGFUCUGSNPSCPN-MRVPVSSYSA-N	0	0	156.229	0.771	10	30		ACEERN
CC1=CC(=O)C(C)(C)OC1=O	238216002	573964194	/nfs/dbraw/zinc/96/41/94/573964194.db2.gz	APFQSZXWBDRWHX-UHFFFAOYSA-N	0	0	154.165	0.837	10	30		ACEERN
CCCN(CC)C[C@](C)(N)C#N	45176028	573964227	/nfs/dbraw/zinc/96/42/27/573964227.db2.gz	UPAKXWVUQSNBEZ-SECBINFHSA-N	0	0	169.272	0.959	10	30		ACEERN
CCCCC#C[C@@H]1OC(=O)C[C@@H]1O	238217012	573964349	/nfs/dbraw/zinc/96/43/49/573964349.db2.gz	VQSPULSNKSPJHD-IUCAKERBSA-N	0	0	182.219	0.856	10	30		ACEERN
CCCCN(C)C[C@](C)(N)C#N	45174619	573964351	/nfs/dbraw/zinc/96/43/51/573964351.db2.gz	YNRGPNDCIMIJET-SECBINFHSA-N	0	0	169.272	0.959	10	30		ACEERN
CC1=CC(=O)C=C[C@H]1O	238216418	573964354	/nfs/dbraw/zinc/96/43/54/573964354.db2.gz	PHROJIZVQXTCCO-SSDOTTSWSA-N	0	0	124.139	0.433	10	30		ACEERN
C[C@@](O)(C=O)c1cccnc1	85073682	573964433	/nfs/dbraw/zinc/96/44/33/573964433.db2.gz	ZCSVOGUWCLVKBF-MRVPVSSYSA-N	0	0	151.165	0.488	10	30		ACEERN
CC/C=C(/C)[C@@H](O)C#CCO	238215876	573964438	/nfs/dbraw/zinc/96/44/38/573964438.db2.gz	VJWWKBRUNNUWDY-RDOCRHDPSA-N	0	0	154.209	0.699	10	30		ACEERN
C[C@](O)(C=O)Cc1ccccn1	85073977	573964473	/nfs/dbraw/zinc/96/44/73/573964473.db2.gz	BDDBBWVMHVFXGA-SECBINFHSA-N	0	0	165.192	0.574	10	30		ACEERN
C#CC[C@@H](N)c1nc(CN(C)C)no1	127790015	573964496	/nfs/dbraw/zinc/96/44/96/573964496.db2.gz	YSYDBSZCDGIZMW-SSDOTTSWSA-N	0	0	194.238	0.154	10	30		ACEERN
CC(C)N[C@@](C)(C#N)Cn1cncn1	45206915	573964508	/nfs/dbraw/zinc/96/45/08/573964508.db2.gz	WYXMZAKHWJKJTM-VIFPVBQESA-N	0	0	193.254	0.558	10	30		ACEERN
Cc1ncc(C#N)c(N[C@H](C)CO)n1	306382262	573964581	/nfs/dbraw/zinc/96/45/81/573964581.db2.gz	AQPFBCGNMFUJST-ZCFIWIBFSA-N	0	0	192.222	0.449	10	30		ACEERN
CN(C)C[C@@](C)(C#N)NC1CC1	45175683	573964633	/nfs/dbraw/zinc/96/46/33/573964633.db2.gz	OFJXWIKJYDFAPJ-SECBINFHSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@@](O)(C=O)C1CC1	85073720	573964640	/nfs/dbraw/zinc/96/46/40/573964640.db2.gz	NEJOLQRVUOYXEQ-ZCFIWIBFSA-N	0	0	114.144	0.346	10	30		ACEERN
C[C@](O)(C=O)C1CC1	85073722	573964693	/nfs/dbraw/zinc/96/46/93/573964693.db2.gz	NEJOLQRVUOYXEQ-LURJTMIESA-N	0	0	114.144	0.346	10	30		ACEERN
Cc1ncnc([C@@H](C#N)CO)c1F	235852182	573964703	/nfs/dbraw/zinc/96/47/03/573964703.db2.gz	XGQXSODNMFZMTR-LURJTMIESA-N	0	0	181.170	0.524	10	30		ACEERN
CCCN(CC)C[C@@](C)(N)C#N	45176030	573964745	/nfs/dbraw/zinc/96/47/45/573964745.db2.gz	UPAKXWVUQSNBEZ-VIFPVBQESA-N	0	0	169.272	0.959	10	30		ACEERN
N#CC[C@@H]1NCCc2nccnc21	259588288	573964796	/nfs/dbraw/zinc/96/47/96/573964796.db2.gz	FUOCGJDPVROEQK-ZETCQYMHSA-N	0	0	174.207	0.577	10	30		ACEERN
C[C@@](O)(C=O)c1ccoc1	85073941	573964804	/nfs/dbraw/zinc/96/48/04/573964804.db2.gz	ZTFDQHOXECNNMT-SSDOTTSWSA-N	0	0	140.138	0.686	10	30		ACEERN
CC1=CC(=O)[C@@H](CO)CC1	238219800	573964828	/nfs/dbraw/zinc/96/48/28/573964828.db2.gz	JRWVTGLNGYCQPB-SSDOTTSWSA-N	0	0	140.182	0.904	10	30		ACEERN
C[C@](C#N)(Cn1cncn1)NC1CC1	45206916	573964923	/nfs/dbraw/zinc/96/49/23/573964923.db2.gz	HXPNHUATDXRDCQ-VIFPVBQESA-N	0	0	191.238	0.312	10	30		ACEERN
CC[C@H](CC#N)N(CC)CC(=O)NC	42515846	573964965	/nfs/dbraw/zinc/96/49/65/573964965.db2.gz	VNFAWIUWSHMCGT-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CNC(=O)[C@@H](C)N(CCC#N)C(C)C	42530656	573964993	/nfs/dbraw/zinc/96/49/93/573964993.db2.gz	ZMFIZRXGZAVXEC-SECBINFHSA-N	0	0	197.282	0.745	10	30		ACEERN
CC(C)N(CCC#N)[C@@H]1CCOC1=O	42530599	573965018	/nfs/dbraw/zinc/96/50/18/573965018.db2.gz	DQITUFUXQSDEIA-SECBINFHSA-N	0	0	196.250	0.926	10	30		ACEERN
CNC(=O)CN(CCC#N)C(C)C	42530773	573965031	/nfs/dbraw/zinc/96/50/31/573965031.db2.gz	VIUJWVYAGUCUFH-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
C#CC[C@H](N)c1nc([C@@H](C)OC)no1	127793388	573965099	/nfs/dbraw/zinc/96/50/99/573965099.db2.gz	AGWYSFGZOPBFLD-RQJHMYQMSA-N	0	0	195.222	0.800	10	30		ACEERN
N#CC1(NCC2CC2)COC1	87597584	573965103	/nfs/dbraw/zinc/96/51/03/573965103.db2.gz	DKPQRSCTICAUFG-UHFFFAOYSA-N	0	0	152.197	0.279	10	30		ACEERN
CCCN(C)C[C@](C)(C#N)NC	45175823	573965169	/nfs/dbraw/zinc/96/51/69/573965169.db2.gz	NIEAFQGYVRMWGF-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
N#CC[C@H]1NCCc2nccnc21	259588285	573965219	/nfs/dbraw/zinc/96/52/19/573965219.db2.gz	FUOCGJDPVROEQK-SSDOTTSWSA-N	0	0	174.207	0.577	10	30		ACEERN
CC(C)N(CCC#N)[C@@H](C)C(N)=O	42530649	573965347	/nfs/dbraw/zinc/96/53/47/573965347.db2.gz	YWYSVRSSBAZQDL-QMMMGPOBSA-N	0	0	183.255	0.484	10	30		ACEERN
CC(C)NC1(C#N)COC1	87597471	573965366	/nfs/dbraw/zinc/96/53/66/573965366.db2.gz	ZKVAUQRTNYWEIN-UHFFFAOYSA-N	0	0	140.186	0.277	10	30		ACEERN
C=C(CC)CSC(N)=[NH+]N	85071495	573965381	/nfs/dbraw/zinc/96/53/81/573965381.db2.gz	YZHZGWODGPPVON-UHFFFAOYSA-N	0	0	159.258	0.874	10	30		ACEERN
CCCN(CCC)C[C@@H](N)C#N	45307502	573966501	/nfs/dbraw/zinc/96/65/01/573966501.db2.gz	LQXFLVHXZWSIMV-VIFPVBQESA-N	0	0	169.272	0.959	10	30		ACEERN
CC(C)[C@H](O)[C@H](S)CCO	238219028	573966296	/nfs/dbraw/zinc/96/62/96/573966296.db2.gz	NGWPPSBVVSKAMK-RQJHMYQMSA-N	0	0	164.270	0.684	10	30		ACEERN
C[C@](O)(C=O)Cc1c[nH+]ccc1N	85074000	573966770	/nfs/dbraw/zinc/96/67/70/573966770.db2.gz	RLQIVQBHXHENIO-SECBINFHSA-N	0	0	180.207	0.156	10	30		ACEERN
C[C@](O)(C=O)c1cccnc1	85073684	573966323	/nfs/dbraw/zinc/96/63/23/573966323.db2.gz	ZCSVOGUWCLVKBF-QMMMGPOBSA-N	0	0	151.165	0.488	10	30		ACEERN
C[C@H](Nc1ccncc1C#N)C(N)=O	306943691	573966328	/nfs/dbraw/zinc/96/63/28/573966328.db2.gz	JDXOOTCUEGBSBR-LURJTMIESA-N	0	0	190.206	0.239	10	30		ACEERN
CC[C@H](C)OC[C@H](C#N)NC	45330810	573966348	/nfs/dbraw/zinc/96/63/48/573966348.db2.gz	KYENNKIZQKOQBT-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
CCN[C@H](C#N)CSCCO	45333289	573966354	/nfs/dbraw/zinc/96/63/54/573966354.db2.gz	LVCWSODXZQCGFJ-SSDOTTSWSA-N	0	0	174.269	0.214	10	30		ACEERN
CN(C)C#CC(=O)[C@@H]1CC[N@H+](C)C1	259253073	573966364	/nfs/dbraw/zinc/96/63/64/573966364.db2.gz	PXJFCSRWLXNVLY-SECBINFHSA-N	0	0	180.251	0.030	10	30		ACEERN
C[C@@](O)(C=O)c1cncc(F)c1	85073965	573966406	/nfs/dbraw/zinc/96/64/06/573966406.db2.gz	VTBCCCAHEPOSOS-MRVPVSSYSA-N	0	0	169.155	0.627	10	30		ACEERN
C[C@@](O)(C=O)[C@H]1Cc2ccccc2N1	85073897	573966485	/nfs/dbraw/zinc/96/64/85/573966485.db2.gz	TYJNYLCNWYDRLU-GHMZBOCLSA-N	0	0	191.230	0.973	10	30		ACEERN
Cc1ncnc([C@H](C#N)CO)c1F	235852069	573966499	/nfs/dbraw/zinc/96/64/99/573966499.db2.gz	XGQXSODNMFZMTR-ZCFIWIBFSA-N	0	0	181.170	0.524	10	30		ACEERN
C=CCNC1(C#N)COC1	87597612	573966575	/nfs/dbraw/zinc/96/65/75/573966575.db2.gz	FTPPHVOBQHRXPI-UHFFFAOYSA-N	0	0	138.170	0.055	10	30		ACEERN
CCCCC#C[C@H](O)[C@H](C)O	238218224	573966596	/nfs/dbraw/zinc/96/65/96/573966596.db2.gz	IQVZLGJYRIRNCP-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
CC=CC(=O)c1cn[nH]n1	87598443	573966623	/nfs/dbraw/zinc/96/66/23/573966623.db2.gz	DYCKESGNVQOGHM-UHFFFAOYSA-N	0	0	137.142	0.564	10	30		ACEERN
CC(C)N[C@H](C#N)CN1CCCC1	45306631	573966722	/nfs/dbraw/zinc/96/67/22/573966722.db2.gz	FKHXFRHSASFSON-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
C#CC[C@H](N)c1nc(COCC)no1	127789247	573966755	/nfs/dbraw/zinc/96/67/55/573966755.db2.gz	STNGJGQGGGFESW-ZETCQYMHSA-N	0	0	195.222	0.629	10	30		ACEERN
C=CCN1CC(C)=CC1=O	238218242	573966831	/nfs/dbraw/zinc/96/68/31/573966831.db2.gz	YZRMKTZRVBHVJB-UHFFFAOYSA-N	0	0	137.182	0.961	10	30		ACEERN
CC(C)N(CCC#N)CC(=O)N(C)C	42530744	573966864	/nfs/dbraw/zinc/96/68/64/573966864.db2.gz	BLKUIACKFFZMCW-UHFFFAOYSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN[C@H](C#N)CSCCOC	45332924	573966934	/nfs/dbraw/zinc/96/69/34/573966934.db2.gz	OWGCOZZPJDRGAK-MRVPVSSYSA-N	0	0	188.296	0.868	10	30		ACEERN
CCN[C@H](C#N)CN(CC)CC	45306762	573966940	/nfs/dbraw/zinc/96/69/40/573966940.db2.gz	BODUNRRWGGDNQV-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
CC(C)N[C@H](C#N)CN(C)C1CC1	45309109	573966950	/nfs/dbraw/zinc/96/69/50/573966950.db2.gz	CYTRWBRYPRBHIY-SECBINFHSA-N	0	0	181.283	0.971	10	30		ACEERN
C[C@@](O)(C=O)Cc1c[nH+]ccc1N	85074001	573966962	/nfs/dbraw/zinc/96/69/62/573966962.db2.gz	RLQIVQBHXHENIO-VIFPVBQESA-N	0	0	180.207	0.156	10	30		ACEERN
Cc1ncnc(CC#N)c1F	235847716	573966982	/nfs/dbraw/zinc/96/69/82/573966982.db2.gz	AIZTXWOBDBVJHD-UHFFFAOYSA-N	0	0	151.144	0.990	10	30		ACEERN
CC(C)N[C@@H](C#N)CSCCO	45333299	573966999	/nfs/dbraw/zinc/96/69/99/573966999.db2.gz	XUSDABCWQKPSDU-QMMMGPOBSA-N	0	0	188.296	0.602	10	30		ACEERN
CC1=CC(=O)[C@@H](O)C1(C)C	238219923	573967056	/nfs/dbraw/zinc/96/70/56/573967056.db2.gz	OFGVSHRCBPMLOI-SSDOTTSWSA-N	0	0	140.182	0.903	10	30		ACEERN
CCC/N=C/N(C)C(=O)NC	238219818	573967112	/nfs/dbraw/zinc/96/71/12/573967112.db2.gz	LPSKORNIBTUHEI-RMKNXTFCSA-N	0	0	157.217	0.696	10	30		ACEERN
C#CC[C@H](N)c1nc(CN(C)C)no1	127790243	573967204	/nfs/dbraw/zinc/96/72/04/573967204.db2.gz	YSYDBSZCDGIZMW-ZETCQYMHSA-N	0	0	194.238	0.154	10	30		ACEERN
CCCCC#C[C@H]1OC(=O)C[C@@H]1O	238218594	573967219	/nfs/dbraw/zinc/96/72/19/573967219.db2.gz	VQSPULSNKSPJHD-DTWKUNHWSA-N	0	0	182.219	0.856	10	30		ACEERN
CC(C)N[C@@H](C#N)CN(C)C1CC1	45309112	573967267	/nfs/dbraw/zinc/96/72/67/573967267.db2.gz	CYTRWBRYPRBHIY-VIFPVBQESA-N	0	0	181.283	0.971	10	30		ACEERN
N#CCc1nc(-c2cscn2)n[nH]1	87596533	573968858	/nfs/dbraw/zinc/96/88/58/573968858.db2.gz	JYMJAEWKRFGRHB-UHFFFAOYSA-N	0	0	191.219	0.994	10	30		ACEERN
C[C@](O)(C=O)Cc1ccncc1	85074481	573968311	/nfs/dbraw/zinc/96/83/11/573968311.db2.gz	PBXIQPVLKUSZNQ-SECBINFHSA-N	0	0	165.192	0.574	10	30		ACEERN
CCN[C@H](C#N)CN1CCCCC1	45307439	573968195	/nfs/dbraw/zinc/96/81/95/573968195.db2.gz	BJGPDZKVPFDYKP-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
C[C@@](N)(C#N)CCCSCCO	45333307	573968214	/nfs/dbraw/zinc/96/82/14/573968214.db2.gz	HUSYJJVIJQDPEZ-QMMMGPOBSA-N	0	0	188.296	0.733	10	30		ACEERN
CCn1ccnc1[C@](C)(O)C=O	85074381	573968247	/nfs/dbraw/zinc/96/82/47/573968247.db2.gz	GKDUXPRFCIIJEY-MRVPVSSYSA-N	0	0	168.196	0.309	10	30		ACEERN
CC[C@H]1COCCN1C[C@@H](C#N)NC	45311983	573968401	/nfs/dbraw/zinc/96/84/01/573968401.db2.gz	NFEWHTCLPGQCAY-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
Cc1ccc([C@@](C)(O)C=O)cn1	85074430	573968417	/nfs/dbraw/zinc/96/84/17/573968417.db2.gz	VABXFYARUHMDJR-VIFPVBQESA-N	0	0	165.192	0.796	10	30		ACEERN
CC(C)N[C@@H](C#N)CN1CCCC1	45306633	573968449	/nfs/dbraw/zinc/96/84/49/573968449.db2.gz	FKHXFRHSASFSON-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCCN[C@H](C#N)CN(C)C	45308231	573968466	/nfs/dbraw/zinc/96/84/66/573968466.db2.gz	IHIUXZPDVRYRPR-MRVPVSSYSA-N	0	0	155.245	0.440	10	30		ACEERN
C[C@](O)(C=O)C1CCOCC1	85074228	573968517	/nfs/dbraw/zinc/96/85/17/573968517.db2.gz	KQLPJQQDZOFWFV-QMMMGPOBSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@](O)(C=O)Cc1ccnc(N)c1	85074455	573968551	/nfs/dbraw/zinc/96/85/51/573968551.db2.gz	KSZCCIKYQUNUAS-SECBINFHSA-N	0	0	180.207	0.156	10	30		ACEERN
CCn1nccc1[C@@](C)(O)C=O	85074289	573968561	/nfs/dbraw/zinc/96/85/61/573968561.db2.gz	JBQGBKNHDXVPAZ-QMMMGPOBSA-N	0	0	168.196	0.309	10	30		ACEERN
CCCN[C@H](C#N)CN(C)CC	45308995	573968563	/nfs/dbraw/zinc/96/85/63/573968563.db2.gz	VEZZDWVJUUPBTP-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
N#CC1(NC2CC2)COC1	87597474	573968580	/nfs/dbraw/zinc/96/85/80/573968580.db2.gz	DZQCNOSVTZNCKU-UHFFFAOYSA-N	0	0	138.170	0.031	10	30		ACEERN
CC[C@@H](C)NC1(C#N)COC1	87597604	573968605	/nfs/dbraw/zinc/96/86/05/573968605.db2.gz	FJOBJLUWQINMFN-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
Cc1ccc([C@](C)(O)C=O)cn1	85074428	573968684	/nfs/dbraw/zinc/96/86/84/573968684.db2.gz	VABXFYARUHMDJR-SECBINFHSA-N	0	0	165.192	0.796	10	30		ACEERN
CC(C)[C@](C)(O)C=O	85074391	573968724	/nfs/dbraw/zinc/96/87/24/573968724.db2.gz	BLPUUPWRTDWLCX-ZCFIWIBFSA-N	0	0	116.160	0.592	10	30		ACEERN
N#C[C@@H]1CN([C@H]2CCSC2)CCN1	259590164	573968817	/nfs/dbraw/zinc/96/88/17/573968817.db2.gz	FMMQVUNOJDKMHD-BDAKNGLRSA-N	0	0	197.307	0.289	10	30		ACEERN
CC(C)N[C@@H](C#N)CN1CCOCC1	45306701	573968870	/nfs/dbraw/zinc/96/88/70/573968870.db2.gz	FGGLGGFELKPCHQ-JTQLQIEISA-N	0	0	197.282	0.209	10	30		ACEERN
CN(C[C@@H](N)C#N)CC(F)(F)F	45312499	573968915	/nfs/dbraw/zinc/96/89/15/573968915.db2.gz	RHIFXAHEQOOUOZ-YFKPBYRVSA-N	0	0	181.161	0.331	10	30		ACEERN
N#Cc1nc(N)n(C2CCC2)c1C#N	306944205	573968933	/nfs/dbraw/zinc/96/89/33/573968933.db2.gz	XDHKEUIRMSGMOS-UHFFFAOYSA-N	0	0	187.206	0.934	10	30		ACEERN
C[C@](O)(C=O)c1ccco1	85074080	573968947	/nfs/dbraw/zinc/96/89/47/573968947.db2.gz	MCCLUQSEUUCWTE-ZETCQYMHSA-N	0	0	140.138	0.686	10	30		ACEERN
Cc1ccnc(N)c1[C@@](C)(O)C=O	85074110	573968952	/nfs/dbraw/zinc/96/89/52/573968952.db2.gz	BADMTDYIVVKXOD-VIFPVBQESA-N	0	0	180.207	0.379	10	30		ACEERN
CCn1cc([C@@](C)(O)C=O)cn1	85074090	573968960	/nfs/dbraw/zinc/96/89/60/573968960.db2.gz	BZKHMXSQYKITSB-QMMMGPOBSA-N	0	0	168.196	0.309	10	30		ACEERN
C[C@](N)(C#N)CCCSCCO	45333305	573968987	/nfs/dbraw/zinc/96/89/87/573968987.db2.gz	HUSYJJVIJQDPEZ-MRVPVSSYSA-N	0	0	188.296	0.733	10	30		ACEERN
C=CC(=O)c1cn[nH]n1	87598739	573969046	/nfs/dbraw/zinc/96/90/46/573969046.db2.gz	FHOIVKVRWCOMTB-UHFFFAOYSA-N	0	0	123.115	0.173	10	30		ACEERN
Cc1nc(C[C@](C)(O)C=O)cs1	85074544	573969116	/nfs/dbraw/zinc/96/91/16/573969116.db2.gz	JXJBLNVQGVMEMZ-QMMMGPOBSA-N	0	0	185.248	0.944	10	30		ACEERN
CCN[C@@H](C#N)CN1CCOC[C@@H]1C	45310367	573971541	/nfs/dbraw/zinc/97/15/41/573971541.db2.gz	HVRKROXMUXLKSM-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@@](O)(C=O)c1cccnc1N	85074462	573970332	/nfs/dbraw/zinc/97/03/32/573970332.db2.gz	OZBVTICRLYKNFD-MRVPVSSYSA-N	0	0	166.180	0.070	10	30		ACEERN
CC(C)[C@@](C)(O)C=O	85074393	573970364	/nfs/dbraw/zinc/97/03/64/573970364.db2.gz	BLPUUPWRTDWLCX-LURJTMIESA-N	0	0	116.160	0.592	10	30		ACEERN
CC(C)N[C@H](C#N)CSCCO	45333297	573970472	/nfs/dbraw/zinc/97/04/72/573970472.db2.gz	XUSDABCWQKPSDU-MRVPVSSYSA-N	0	0	188.296	0.602	10	30		ACEERN
CCCN(CCC)C[C@H](N)C#N	45307500	573970479	/nfs/dbraw/zinc/97/04/79/573970479.db2.gz	LQXFLVHXZWSIMV-SECBINFHSA-N	0	0	169.272	0.959	10	30		ACEERN
Cc1nc2c(n1C)CNC[C@H]2C#N	259590196	573970549	/nfs/dbraw/zinc/97/05/49/573970549.db2.gz	FWMUTGSYPLUCFW-SSDOTTSWSA-N	0	0	176.223	0.439	10	30		ACEERN
Cc1ncc(C[C@@H](C#N)C[NH3+])o1	259590272	573974033	/nfs/dbraw/zinc/97/40/33/573974033.db2.gz	FXRGHYQGIMFSMH-SSDOTTSWSA-N	0	0	165.196	0.624	10	30		ACEERN
Cc1cc(C[C@@](C)(O)C=O)n(C)n1	85074196	573970626	/nfs/dbraw/zinc/97/06/26/573970626.db2.gz	MNDMENAWPOOFRO-SECBINFHSA-N	0	0	182.223	0.221	10	30		ACEERN
C[C@](N)(C#N)CCCn1ccnc1	45321492	573974505	/nfs/dbraw/zinc/97/45/05/573974505.db2.gz	FPSOMQMVBTVRGZ-SECBINFHSA-N	0	0	178.239	0.904	10	30		ACEERN
N#C[C@H]1CN([C@@H]2CCSC2)CCN1	259590183	573970650	/nfs/dbraw/zinc/97/06/50/573970650.db2.gz	FMMQVUNOJDKMHD-DTWKUNHWSA-N	0	0	197.307	0.289	10	30		ACEERN
CC[C@@H]1CN(C[C@@H](C#N)NC)CCO1	45310676	573970704	/nfs/dbraw/zinc/97/07/04/573970704.db2.gz	CLDYHJBHAVFZSU-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CCCN[C@H](C#N)COCC	45326726	573970712	/nfs/dbraw/zinc/97/07/12/573970712.db2.gz	HQAALKKVCWYGGW-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CN[C@@H](C#N)CSCCOC	45332922	573970732	/nfs/dbraw/zinc/97/07/32/573970732.db2.gz	OIFXQALRLQMCIS-ZETCQYMHSA-N	0	0	174.269	0.478	10	30		ACEERN
N#CC[C@@H](N)c1cn[nH]c1	259590122	573970776	/nfs/dbraw/zinc/97/07/76/573970776.db2.gz	BWBQNGKLNYFBJH-ZCFIWIBFSA-N	0	0	136.158	0.323	10	30		ACEERN
CCCOC(=O)C[C@@H]1O[C@H]1C=O	238228218	573970864	/nfs/dbraw/zinc/97/08/64/573970864.db2.gz	KPOHUAABUGUWOC-BQBZGAKWSA-N	0	0	172.180	0.296	10	30		ACEERN
N#C[C@@H]1CN([C@@H]2CCSC2)CCN1	259590225	573970877	/nfs/dbraw/zinc/97/08/77/573970877.db2.gz	FMMQVUNOJDKMHD-RKDXNWHRSA-N	0	0	197.307	0.289	10	30		ACEERN
CCCN[C@H](C#N)CN1CCCC1	45306627	573970886	/nfs/dbraw/zinc/97/08/86/573970886.db2.gz	CSMOUNKUKKYBHY-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
Cc1cnc(N)c([C@](C)(O)C=O)c1	85074112	573970921	/nfs/dbraw/zinc/97/09/21/573970921.db2.gz	HPNREDUTAYVFBL-SECBINFHSA-N	0	0	180.207	0.379	10	30		ACEERN
CCn1nccc1[C@](C)(O)C=O	85074287	573970980	/nfs/dbraw/zinc/97/09/80/573970980.db2.gz	JBQGBKNHDXVPAZ-MRVPVSSYSA-N	0	0	168.196	0.309	10	30		ACEERN
CN(C[C@H](C#N)NC1CC1)C1CC1	45309117	573970992	/nfs/dbraw/zinc/97/09/92/573970992.db2.gz	GNFMXMNHESTQMG-VIFPVBQESA-N	0	0	179.267	0.725	10	30		ACEERN
CCN[C@H](C#N)CN(C)C1CC1	45309097	573970996	/nfs/dbraw/zinc/97/09/96/573970996.db2.gz	GMWKSHVMKZIBMP-MRVPVSSYSA-N	0	0	167.256	0.582	10	30		ACEERN
CCCCOC[C@H](C#N)NC	45330303	573971431	/nfs/dbraw/zinc/97/14/31/573971431.db2.gz	CEDJXFUWGXNDHE-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
Cc1nncc(CCC#N)n1	259590235	573971020	/nfs/dbraw/zinc/97/10/20/573971020.db2.gz	BWNFSOXOUOSNAV-UHFFFAOYSA-N	0	0	148.169	0.636	10	30		ACEERN
CCCN[C@@H](C#N)CN(C)CC	45308998	573971025	/nfs/dbraw/zinc/97/10/25/573971025.db2.gz	VEZZDWVJUUPBTP-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
C#CCC[C@@](C)(O)C=O	85074446	573971061	/nfs/dbraw/zinc/97/10/61/573971061.db2.gz	DLFNPCKMRDWPIC-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
C#CCN[C@@]1(C#N)CCN2CCC[C@@H]21	123260450	573971069	/nfs/dbraw/zinc/97/10/69/573971069.db2.gz	LEVJMBXKCCOTBX-GHMZBOCLSA-N	0	0	189.262	0.340	10	30		ACEERN
Cc1cnc(N)c([C@@](C)(O)C=O)c1	85074113	573971076	/nfs/dbraw/zinc/97/10/76/573971076.db2.gz	HPNREDUTAYVFBL-VIFPVBQESA-N	0	0	180.207	0.379	10	30		ACEERN
CCN[C@@H](C#N)CN(CC)CC	45306764	573971123	/nfs/dbraw/zinc/97/11/23/573971123.db2.gz	BODUNRRWGGDNQV-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
C#CCC[C@](C)(O)C=O	85074449	573971146	/nfs/dbraw/zinc/97/11/46/573971146.db2.gz	DLFNPCKMRDWPIC-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
CCn1ccnc1[C@@](C)(O)C=O	85074382	573971203	/nfs/dbraw/zinc/97/12/03/573971203.db2.gz	GKDUXPRFCIIJEY-QMMMGPOBSA-N	0	0	168.196	0.309	10	30		ACEERN
CCCN[C@@H](C#N)CN(C)C1CC1	45309106	573971302	/nfs/dbraw/zinc/97/13/02/573971302.db2.gz	UEMZHSOIYTVXNV-VIFPVBQESA-N	0	0	181.283	0.972	10	30		ACEERN
CN[C@@H](C#N)CN1CCC(OC)CC1	45310255	573971406	/nfs/dbraw/zinc/97/14/06/573971406.db2.gz	FTHXSKBPGXHGSA-VIFPVBQESA-N	0	0	197.282	0.209	10	30		ACEERN
CCN[C@H](C#N)CN1CCOC[C@@H]1C	45310364	573971449	/nfs/dbraw/zinc/97/14/49/573971449.db2.gz	HVRKROXMUXLKSM-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CO/C(=N/N)c1ccccc1	104395769	573971456	/nfs/dbraw/zinc/97/14/56/573971456.db2.gz	SQPLGSHAUWWGMH-CSKARUKUSA-N	0	0	150.181	0.953	10	30		ACEERN
CN(C[C@H](N)C#N)CC(F)(F)F	45312494	573971600	/nfs/dbraw/zinc/97/16/00/573971600.db2.gz	RHIFXAHEQOOUOZ-RXMQYKEDSA-N	0	0	181.161	0.331	10	30		ACEERN
N#C[C@H]1CN([C@H]2CCSC2)CCN1	259590203	573971680	/nfs/dbraw/zinc/97/16/80/573971680.db2.gz	FMMQVUNOJDKMHD-IUCAKERBSA-N	0	0	197.307	0.289	10	30		ACEERN
CCCN[C@H](C#N)CN1CCOCC1	45306695	573971690	/nfs/dbraw/zinc/97/16/90/573971690.db2.gz	JSLNVDMFJQYPPB-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
C=CC[C@H](N)C(=O)OCCCOC	127819324	573972067	/nfs/dbraw/zinc/97/20/67/573972067.db2.gz	CLCUBLMZUJBPPN-QMMMGPOBSA-N	0	0	187.239	0.470	10	30		ACEERN
Cc1n[nH]cc1-n1nncc1C#N	259590219	573971870	/nfs/dbraw/zinc/97/18/70/573971870.db2.gz	FWYIEURLUMXIHZ-UHFFFAOYSA-N	0	0	174.167	0.171	10	30		ACEERN
C=CCN[C@]1(C#N)CCN2CCC[C@@H]21	123259783	573971905	/nfs/dbraw/zinc/97/19/05/573971905.db2.gz	DXCCOARXYLAGFV-MNOVXSKESA-N	0	0	191.278	0.892	10	30		ACEERN
COCCCOC[C@@H](C#N)NC1CC1	45323245	573974083	/nfs/dbraw/zinc/97/40/83/573974083.db2.gz	VTWFNDNSCPHZBJ-SNVBAGLBSA-N	0	0	198.266	0.684	10	30		ACEERN
CC1=C(C(=O)N(C)C)C(=O)CO[C@H]1C	104395196	573972945	/nfs/dbraw/zinc/97/29/45/573972945.db2.gz	BWGFWBPAMZTSLJ-ZETCQYMHSA-N	0	0	197.234	0.379	10	30		ACEERN
CC(C)/C=N/N(C)CCO	238220696	573977322	/nfs/dbraw/zinc/97/73/22/573977322.db2.gz	NAQDDFYPUAEGTI-SOFGYWHQSA-N	0	0	144.218	0.552	10	30		ACEERN
CCOCCOC[C@@H](C#N)NC1CC1	45325452	573972964	/nfs/dbraw/zinc/97/29/64/573972964.db2.gz	VGWLWQBOIRPKOG-SNVBAGLBSA-N	0	0	198.266	0.684	10	30		ACEERN
CCN[C@@H](C#N)COC[C@@H]1CCCO1	45325291	573972968	/nfs/dbraw/zinc/97/29/68/573972968.db2.gz	DXVOIPWOWKRETP-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
Cc1ncsc1C[C@H](N)C#N	259590413	573973045	/nfs/dbraw/zinc/97/30/45/573973045.db2.gz	FZPFKTPDXRUSDW-LURJTMIESA-N	0	0	167.237	0.845	10	30		ACEERN
CC(C)CCN(C)C[C@H](N)C#N	45319855	573973085	/nfs/dbraw/zinc/97/30/85/573973085.db2.gz	HMOGNEIBNKSLGF-SECBINFHSA-N	0	0	169.272	0.815	10	30		ACEERN
C#CC[C@@H](N)C(=O)O[C@H](C)CC	127817231	573973099	/nfs/dbraw/zinc/97/30/99/573973099.db2.gz	BARLUWSMGNDXMB-HTQZYQBOSA-N	0	0	169.224	0.679	10	30		ACEERN
CC(C)N(CC1CC1)C[C@H](N)C#N	45319590	573973105	/nfs/dbraw/zinc/97/31/05/573973105.db2.gz	URIIHHYYTUPANM-SNVBAGLBSA-N	0	0	181.283	0.958	10	30		ACEERN
O=CCc1cscn1	81914413	573973149	/nfs/dbraw/zinc/97/31/49/573973149.db2.gz	YGMAWPXFMFYGBE-UHFFFAOYSA-N	0	0	127.168	0.885	10	30		ACEERN
CCCN[C@@H](C#N)Cn1cccn1	45321919	573973183	/nfs/dbraw/zinc/97/31/83/573973183.db2.gz	RTJQWVRJZHMNRR-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
CCN[C@@H](C#N)Cn1cccn1	45321913	573973210	/nfs/dbraw/zinc/97/32/10/573973210.db2.gz	CTAWXLNUBXNUEO-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
C#CC[C@@H](N)C(=O)OC1CCCC1	127821646	573973231	/nfs/dbraw/zinc/97/32/31/573973231.db2.gz	ZTDWILKRFYLGCL-SECBINFHSA-N	0	0	181.235	0.823	10	30		ACEERN
CN[C@@H](C#N)COCCCOC	45323224	573973259	/nfs/dbraw/zinc/97/32/59/573973259.db2.gz	YWEROYPVALNJKP-QMMMGPOBSA-N	0	0	172.228	0.151	10	30		ACEERN
C[C@@H]1[C@@H](C#N)CC(=O)N1C	259255209	573973284	/nfs/dbraw/zinc/97/32/84/573973284.db2.gz	FIWSENACIOBDDR-PHDIDXHHSA-N	0	0	138.170	0.377	10	30		ACEERN
C#CC[C@H](N)C(=O)OCC1CC1	127818609	573973322	/nfs/dbraw/zinc/97/33/22/573973322.db2.gz	ZVUDPRWOTKOYEZ-QMMMGPOBSA-N	0	0	167.208	0.290	10	30		ACEERN
CN[C@@H](C#N)CSc1nccn1C	45333791	573973345	/nfs/dbraw/zinc/97/33/45/573973345.db2.gz	HSMJBESQMYHPSM-ZETCQYMHSA-N	0	0	196.279	0.624	10	30		ACEERN
C[C@H]1[C@H](C#N)CC(=O)N1C	259255217	573973352	/nfs/dbraw/zinc/97/33/52/573973352.db2.gz	FIWSENACIOBDDR-WDSKDSINSA-N	0	0	138.170	0.377	10	30		ACEERN
C=CC[C@H](N)C(=O)OCCC	127814298	573973442	/nfs/dbraw/zinc/97/34/42/573973442.db2.gz	QSKIZLJRPIAHIY-ZETCQYMHSA-N	0	0	157.213	0.843	10	30		ACEERN
CN[C@@H](C#N)COC[C@@H]1CCCO1	45325284	573973459	/nfs/dbraw/zinc/97/34/59/573973459.db2.gz	YDZUDOKDHWJIBY-IUCAKERBSA-N	0	0	184.239	0.294	10	30		ACEERN
Cc1cnn(C[C@@H](C#N)NC2CC2)c1	45322177	573973581	/nfs/dbraw/zinc/97/35/81/573973581.db2.gz	PLTDKRTUCIISPW-SNVBAGLBSA-N	0	0	190.250	0.836	10	30		ACEERN
CC(C)c1ncc(C#N)n1CC(N)=O	259254298	573973639	/nfs/dbraw/zinc/97/36/39/573973639.db2.gz	FAMGGJWUCTXPPA-UHFFFAOYSA-N	0	0	192.222	0.363	10	30		ACEERN
CCCCOCCOC[C@@H](N)C#N	45324121	573973693	/nfs/dbraw/zinc/97/36/93/573973693.db2.gz	QJEIEUJGTMPDBU-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
N#C[C@H]1CC[C@@]2(CCCC2=O)N1	259590255	573973722	/nfs/dbraw/zinc/97/37/22/573973722.db2.gz	FXJZAULNRPJNBL-VXNVDRBHSA-N	0	0	164.208	0.754	10	30		ACEERN
CCN1CCCN=C1NC#N	238229549	573973734	/nfs/dbraw/zinc/97/37/34/573973734.db2.gz	RLKPSAJFCQYLLI-UHFFFAOYSA-N	0	0	152.201	0.139	10	30		ACEERN
C#CC(F)(F)C(=O)NCCC	238229936	573973744	/nfs/dbraw/zinc/97/37/44/573973744.db2.gz	RBOGFVFQTOBKFI-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
CCC[C@@H](C#CCO)CO	238229697	573973774	/nfs/dbraw/zinc/97/37/74/573973774.db2.gz	BLEUKYRFDKJFTL-QMMMGPOBSA-N	0	0	142.198	0.391	10	30		ACEERN
CCN[C@@H](C#N)Cn1cc(C)cn1	45322162	573973814	/nfs/dbraw/zinc/97/38/14/573973814.db2.gz	ISNZXSRBQODTDA-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
N#C[C@H]1CC[C@]2(CCCC2=O)N1	259590245	573973816	/nfs/dbraw/zinc/97/38/16/573973816.db2.gz	FXJZAULNRPJNBL-APPZFPTMSA-N	0	0	164.208	0.754	10	30		ACEERN
CN[C@@H](C#N)COC[C@H]1CCCO1	45325288	573973883	/nfs/dbraw/zinc/97/38/83/573973883.db2.gz	YDZUDOKDHWJIBY-DTWKUNHWSA-N	0	0	184.239	0.294	10	30		ACEERN
Cc1cnn(C[C@H](C#N)NC2CC2)c1	45322179	573973888	/nfs/dbraw/zinc/97/38/88/573973888.db2.gz	PLTDKRTUCIISPW-JTQLQIEISA-N	0	0	190.250	0.836	10	30		ACEERN
CCN[C@@H](C#N)Cn1ccnc1CC	45322940	573973899	/nfs/dbraw/zinc/97/38/99/573973899.db2.gz	QYQMYXRVSYNQPR-VIFPVBQESA-N	0	0	192.266	0.947	10	30		ACEERN
C=CC[C@@H](N)C(=O)OCCCOC	127819094	573973936	/nfs/dbraw/zinc/97/39/36/573973936.db2.gz	CLCUBLMZUJBPPN-MRVPVSSYSA-N	0	0	187.239	0.470	10	30		ACEERN
Cc1ncc(C[C@H](C#N)C[NH3+])o1	259590275	573973941	/nfs/dbraw/zinc/97/39/41/573973941.db2.gz	FXRGHYQGIMFSMH-ZETCQYMHSA-N	0	0	165.196	0.624	10	30		ACEERN
N#C[C@@H]1CC[C@]2(CCCC2=O)N1	259590248	573973966	/nfs/dbraw/zinc/97/39/66/573973966.db2.gz	FXJZAULNRPJNBL-CBAPKCEASA-N	0	0	164.208	0.754	10	30		ACEERN
C[C@H]1[C@@H](C#N)CC(=O)N1C	259255205	573973970	/nfs/dbraw/zinc/97/39/70/573973970.db2.gz	FIWSENACIOBDDR-NTSWFWBYSA-N	0	0	138.170	0.377	10	30		ACEERN
C#CC[C@H](N)C(=O)O[C@@H](C)CC	127817908	573973996	/nfs/dbraw/zinc/97/39/96/573973996.db2.gz	BARLUWSMGNDXMB-YUMQZZPRSA-N	0	0	169.224	0.679	10	30		ACEERN
CC(C)(C)C(=O)CC(N)=[NH+]N	104395413	573974038	/nfs/dbraw/zinc/97/40/38/573974038.db2.gz	RLYUFGDLQAADMO-UHFFFAOYSA-N	0	0	157.217	0.223	10	30		ACEERN
CC(=O)N(C)[C@@H](C)C=O	81915489	573974040	/nfs/dbraw/zinc/97/40/40/573974040.db2.gz	VVNCFCIJLUEUAW-YFKPBYRVSA-N	0	0	129.159	0.052	10	30		ACEERN
C[C@H](O)[C@H](C)[C@H]1CO1	81914981	573974150	/nfs/dbraw/zinc/97/41/50/573974150.db2.gz	JNSRAYMVEFZDCY-HCWXCVPCSA-N	0	0	116.160	0.402	10	30		ACEERN
O=CCCCCCNC=O	81914243	573974211	/nfs/dbraw/zinc/97/42/11/573974211.db2.gz	GSCLCQPZUDYQEZ-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
CCN[C@@H](C#N)Cn1nc(C)nc1C	45322734	573974225	/nfs/dbraw/zinc/97/42/25/573974225.db2.gz	FSTRVUGAJJYJGD-VIFPVBQESA-N	0	0	193.254	0.397	10	30		ACEERN
Cc1oc(C#N)c2ncnc(N)c12	259254141	573974264	/nfs/dbraw/zinc/97/42/64/573974264.db2.gz	DXHKBSLPNKSVBP-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
CCc1nccn1C[C@@H](C#N)NC	45322932	573974269	/nfs/dbraw/zinc/97/42/69/573974269.db2.gz	HSALVRZPBAMAMB-MRVPVSSYSA-N	0	0	178.239	0.557	10	30		ACEERN
CN[C@H](C#N)COC[C@H]1CCCO1	45325286	573974280	/nfs/dbraw/zinc/97/42/80/573974280.db2.gz	YDZUDOKDHWJIBY-RKDXNWHRSA-N	0	0	184.239	0.294	10	30		ACEERN
C#CC[C@@H](N)C(=O)OCCC	127814531	573974308	/nfs/dbraw/zinc/97/43/08/573974308.db2.gz	FHISNXPSYYDINE-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
O=CC[C@@H](S)C=O	81915342	573974434	/nfs/dbraw/zinc/97/44/34/573974434.db2.gz	SSCOBLXXKAKRGM-SCSAIBSYSA-N	0	0	118.157	0.073	10	30		ACEERN
N#C[C@H](N)COC[C@H]1CCCO1	45325279	573974479	/nfs/dbraw/zinc/97/44/79/573974479.db2.gz	JEJHZJCIDCRFKQ-JGVFFNPUSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@H](NCc1ccc(C#N)o1)C(N)=O	135481334	573974496	/nfs/dbraw/zinc/97/44/96/573974496.db2.gz	ACQQHXCPOJQMTF-LURJTMIESA-N	0	0	193.206	0.115	10	30		ACEERN
C#CC[C@H](N)C(=O)OCCCC	127815709	573974513	/nfs/dbraw/zinc/97/45/13/573974513.db2.gz	AWPLFNXARQMASX-QMMMGPOBSA-N	0	0	169.224	0.680	10	30		ACEERN
CC[C@H]1OC=CC1=O	81915512	573974554	/nfs/dbraw/zinc/97/45/54/573974554.db2.gz	PUXPCHUPPGNNLZ-ZCFIWIBFSA-N	0	0	112.128	0.878	10	30		ACEERN
CN[C@H](C#N)CSc1ncccn1	45365554	573975503	/nfs/dbraw/zinc/97/55/03/573975503.db2.gz	JGPVWMZNKXBSPJ-SSDOTTSWSA-N	0	0	194.263	0.680	10	30		ACEERN
CO[C@H](C#N)C1CCOCC1	85090867	573977324	/nfs/dbraw/zinc/97/73/24/573977324.db2.gz	UGVXCPPCBXSBSY-MRVPVSSYSA-N	0	0	155.197	0.952	10	30		ACEERN
CC[C@](C#N)(COC)OC	85091062	573977399	/nfs/dbraw/zinc/97/73/99/573977399.db2.gz	LIFZZKAINWJVRI-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CC1=CC(=O)[C@](C)(C#N)C1=O	238222161	573977443	/nfs/dbraw/zinc/97/74/43/573977443.db2.gz	ZJWHPLFTWOBYSY-QMMMGPOBSA-N	0	0	149.149	0.614	10	30		ACEERN
CO[C@H](C#N)[C@H]1CCCOC1	85090931	573977475	/nfs/dbraw/zinc/97/74/75/573977475.db2.gz	MNQKSMWXWSGELS-JGVFFNPUSA-N	0	0	155.197	0.952	10	30		ACEERN
COC(=O)CCN(CCC#N)C1CC1	42547169	573977182	/nfs/dbraw/zinc/97/71/82/573977182.db2.gz	BWRRRWRXEPWEHS-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CC(C)CCN(C)C[C@@H](N)C#N	45319859	573977184	/nfs/dbraw/zinc/97/71/84/573977184.db2.gz	HMOGNEIBNKSLGF-VIFPVBQESA-N	0	0	169.272	0.815	10	30		ACEERN
COCCCOC[C@H](C#N)NC1CC1	45323248	573977269	/nfs/dbraw/zinc/97/72/69/573977269.db2.gz	VTWFNDNSCPHZBJ-JTQLQIEISA-N	0	0	198.266	0.684	10	30		ACEERN
CC1=CC(=O)[C@H](CO)CC1	238221675	573977273	/nfs/dbraw/zinc/97/72/73/573977273.db2.gz	JRWVTGLNGYCQPB-ZETCQYMHSA-N	0	0	140.182	0.904	10	30		ACEERN
CCO[C@@]1(C#N)CCOC1	85090680	573977277	/nfs/dbraw/zinc/97/72/77/573977277.db2.gz	CZVDDBAPBJNXLC-SSDOTTSWSA-N	0	0	141.170	0.706	10	30		ACEERN
CCOCCOC[C@H](C#N)NC1CC1	45325454	573977279	/nfs/dbraw/zinc/97/72/79/573977279.db2.gz	VGWLWQBOIRPKOG-JTQLQIEISA-N	0	0	198.266	0.684	10	30		ACEERN
N#C[C@@H](N)COC[C@@H]1CCCO1	45325278	573977285	/nfs/dbraw/zinc/97/72/85/573977285.db2.gz	JEJHZJCIDCRFKQ-SFYZADRCSA-N	0	0	170.212	0.033	10	30		ACEERN
CN[C@H](C#N)COCCCOC	45323221	573977294	/nfs/dbraw/zinc/97/72/94/573977294.db2.gz	YWEROYPVALNJKP-MRVPVSSYSA-N	0	0	172.228	0.151	10	30		ACEERN
N#C[C@H](Cn1cccn1)NC1CC1	45321927	573977370	/nfs/dbraw/zinc/97/73/70/573977370.db2.gz	SLXJUSWXOLLEEF-SECBINFHSA-N	0	0	176.223	0.527	10	30		ACEERN
COC[C@](C)(C#N)OC	85091142	573977537	/nfs/dbraw/zinc/97/75/37/573977537.db2.gz	KLINBRUOPSHUPP-LURJTMIESA-N	0	0	129.159	0.561	10	30		ACEERN
CC1=CC(=O)[C@H](C(CO)CO)CC1	238221534	573977567	/nfs/dbraw/zinc/97/75/67/573977567.db2.gz	RAWZCIZXBZWYIZ-VIFPVBQESA-N	0	0	184.235	0.513	10	30		ACEERN
CC(C)NC(=[NH2+])SCC(=O)[O-]	238221760	573977588	/nfs/dbraw/zinc/97/75/88/573977588.db2.gz	RAAFKEMFEXKFIJ-UHFFFAOYSA-N	0	0	176.241	0.527	10	30		ACEERN
CO[C@H](C#N)[C@H]1CCOC1	85091038	573977600	/nfs/dbraw/zinc/97/76/00/573977600.db2.gz	WEAORVQMLAANRE-NKWVEPMBSA-N	0	0	141.170	0.561	10	30		ACEERN
CO[C@]1(C#N)CCOC1	85091118	573977622	/nfs/dbraw/zinc/97/76/22/573977622.db2.gz	NGTJRYJNBGLABX-LURJTMIESA-N	0	0	127.143	0.315	10	30		ACEERN
CCO[C@@](C)(C#N)COC	85090705	573977650	/nfs/dbraw/zinc/97/76/50/573977650.db2.gz	OVMDNWIPDVJXOH-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CC(C)NC1=NC(=O)N=C1NC(C)C	238221997	573977712	/nfs/dbraw/zinc/97/77/12/573977712.db2.gz	NCICNCBIAPDFAZ-UHFFFAOYSA-N	0	0	196.254	0.913	10	30		ACEERN
CNC(=O)CN(CCC#N)C1CC1	42549314	573977787	/nfs/dbraw/zinc/97/77/87/573977787.db2.gz	NHSAJMIFWHFNSY-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C=C(C)[C@@H](COC1CC1)NN	716890795	573979050	/nfs/dbraw/zinc/97/90/50/573979050.db2.gz	CAPFASSUUBUVBK-MRVPVSSYSA-N	0	0	156.229	0.573	10	30		ACEERN
CC1=CC(=O)[C@@](C)(CO)C1	238220790	573978815	/nfs/dbraw/zinc/97/88/15/573978815.db2.gz	SIZVWFLBFWLWEG-MRVPVSSYSA-N	0	0	140.182	0.904	10	30		ACEERN
CC(C)/C=N/OCCO	238221222	573978839	/nfs/dbraw/zinc/97/88/39/573978839.db2.gz	JIFGUYSBEJBZLP-FNORWQNLSA-N	0	0	131.175	0.637	10	30		ACEERN
CC/C=C/COCC#CCO	238221060	573978845	/nfs/dbraw/zinc/97/88/45/573978845.db2.gz	XZJZFERROQMWBM-HWKANZROSA-N	0	0	154.209	0.965	10	30		ACEERN
COc1cc(O)c(C#N)cc1CCO	258194396	573978952	/nfs/dbraw/zinc/97/89/52/573978952.db2.gz	XSUYCTFXPXWAGY-UHFFFAOYSA-N	0	0	193.202	0.807	10	30		ACEERN
CC1=CC(=O)[C@H](C(N)=O)CC1	238221555	573978977	/nfs/dbraw/zinc/97/89/77/573978977.db2.gz	MWXYEARTVBMFDH-ZCFIWIBFSA-N	0	0	153.181	0.397	10	30		ACEERN
N#CCCc1ncc[nH]1	104400320	573979068	/nfs/dbraw/zinc/97/90/68/573979068.db2.gz	QKKPBSUJTJREAB-UHFFFAOYSA-N	0	0	121.143	0.866	10	30		ACEERN
C=CCON[C@@H]1COC[C@@H]1C	687974681	573979092	/nfs/dbraw/zinc/97/90/92/573979092.db2.gz	DHGIJMJYUWXCQD-JGVFFNPUSA-N	0	0	157.213	0.729	10	30		ACEERN
CN(C)C(=O)CN(CCC#N)C1CC1	42549258	573979158	/nfs/dbraw/zinc/97/91/58/573979158.db2.gz	TZUSCIJRWACAHT-UHFFFAOYSA-N	0	0	195.266	0.453	10	30		ACEERN
Cn1cc(N)c2cnc(C#N)nc21	259257120	573979275	/nfs/dbraw/zinc/97/92/75/573979275.db2.gz	FGGVFPRGTFVETP-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
CN1C(=O)[C@@H](C=O)Oc2cccnc21	259255737	573979283	/nfs/dbraw/zinc/97/92/83/573979283.db2.gz	ANDVEDIXHVPDBQ-SSDOTTSWSA-N	0	0	192.174	0.004	10	30		ACEERN
CCN(C#CC=O)CC	238223046	573979479	/nfs/dbraw/zinc/97/94/79/573979479.db2.gz	CNJLGLVTMCRDBL-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C#CC[C@H](N)C(=O)OCC(C)C	127832732	573981055	/nfs/dbraw/zinc/98/10/55/573981055.db2.gz	RBNMCKKFSXQSOL-QMMMGPOBSA-N	0	0	169.224	0.536	10	30		ACEERN
CN1C[C@@H](C#N)COC1=O	259256443	573980415	/nfs/dbraw/zinc/98/04/15/573980415.db2.gz	IWUVBUHUCBNEBX-RXMQYKEDSA-N	0	0	140.142	0.208	10	30		ACEERN
O=C1C[C@H]2CCC[C@@H]2N1O	17902332	573980446	/nfs/dbraw/zinc/98/04/46/573980446.db2.gz	FAWUHNAXMNWASP-RITPCOANSA-N	0	0	141.170	0.777	10	30		ACEERN
CN1C[C@H](C#N)COC1=O	259256446	573980462	/nfs/dbraw/zinc/98/04/62/573980462.db2.gz	IWUVBUHUCBNEBX-YFKPBYRVSA-N	0	0	140.142	0.208	10	30		ACEERN
C=C(C)[C@H](COC1CC1)NN	716890796	573980558	/nfs/dbraw/zinc/98/05/58/573980558.db2.gz	CAPFASSUUBUVBK-QMMMGPOBSA-N	0	0	156.229	0.573	10	30		ACEERN
OC/C=C/C#CC#CBr	223701272	573980573	/nfs/dbraw/zinc/98/05/73/573980573.db2.gz	PELCBBOPDFXAGP-HWKANZROSA-N	0	0	185.020	0.894	10	30		ACEERN
CC[C@@H](C#N)N[C@@](C)(CO)COC	716888833	573980579	/nfs/dbraw/zinc/98/05/79/573980579.db2.gz	XLVNYDZGWMNSHA-IUCAKERBSA-N	0	0	186.255	0.276	10	30		ACEERN
C=CCON[C@@H]1COC[C@H]1C	687974664	573980647	/nfs/dbraw/zinc/98/06/47/573980647.db2.gz	DHGIJMJYUWXCQD-HTQZYQBOSA-N	0	0	157.213	0.729	10	30		ACEERN
C=CCON[C@H]1COC[C@H]1C	687974684	573980664	/nfs/dbraw/zinc/98/06/64/573980664.db2.gz	DHGIJMJYUWXCQD-SFYZADRCSA-N	0	0	157.213	0.729	10	30		ACEERN
C=C=CC(=O)c1csnn1	158233171	573980723	/nfs/dbraw/zinc/98/07/23/573980723.db2.gz	AGXDFBXNZLAWOE-UHFFFAOYSA-N	0	0	152.178	0.744	10	30		ACEERN
CC[C@@H](CC#N)N[C@@H](C)C(=O)NC	42562734	573980842	/nfs/dbraw/zinc/98/08/42/573980842.db2.gz	SDXHVPKXQOLUIR-YUMQZZPRSA-N	0	0	183.255	0.403	10	30		ACEERN
C#CC[C@@H](N)C(=O)OCC(C)C	127832538	573980904	/nfs/dbraw/zinc/98/09/04/573980904.db2.gz	RBNMCKKFSXQSOL-MRVPVSSYSA-N	0	0	169.224	0.536	10	30		ACEERN
CC/C=C/[C@@H]1O[C@@H]1C=O	238224162	573980908	/nfs/dbraw/zinc/98/09/08/573980908.db2.gz	QQHPPJWMOGGUOH-HKFDCFJWSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCON[C@H]1COC[C@@H]1C	687974687	573980966	/nfs/dbraw/zinc/98/09/66/573980966.db2.gz	DHGIJMJYUWXCQD-YUMQZZPRSA-N	0	0	157.213	0.729	10	30		ACEERN
N#CC[C@@H](N)c1cnccc1C#N	104451024	573981188	/nfs/dbraw/zinc/98/11/88/573981188.db2.gz	DSMKTIFEZDDPHS-SECBINFHSA-N	0	0	172.191	0.867	10	30		ACEERN
O=C1C[C@@H]2CCC[C@@H]2N1O	17902334	573981254	/nfs/dbraw/zinc/98/12/54/573981254.db2.gz	FAWUHNAXMNWASP-WDSKDSINSA-N	0	0	141.170	0.777	10	30		ACEERN
CC1=CC(=O)CC(=O)[C@@]1(C)O	238225786	573983182	/nfs/dbraw/zinc/98/31/82/573983182.db2.gz	KHUAYTGLIPIVPA-QMMMGPOBSA-N	0	0	154.165	0.708	10	30		ACEERN
CC1=CC(=O)[C@](C)(CCO)O1	238222670	573981406	/nfs/dbraw/zinc/98/14/06/573981406.db2.gz	IJFWZSPJKICAIX-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
CC1(C)CC[C@@H](C#N)NC1=O	238222795	573981447	/nfs/dbraw/zinc/98/14/47/573981447.db2.gz	LJMWABRKUPUSLJ-LURJTMIESA-N	0	0	152.197	0.815	10	30		ACEERN
C=C[C@H](O)COCOC	223718126	573981464	/nfs/dbraw/zinc/98/14/64/573981464.db2.gz	VCKXGYAHHYAVSB-LURJTMIESA-N	0	0	132.159	0.154	10	30		ACEERN
N#CC[C@H](N)c1ccc(=O)[nH]c1	104450629	573981474	/nfs/dbraw/zinc/98/14/74/573981474.db2.gz	PKSUEWRJULQDRW-ZETCQYMHSA-N	0	0	163.180	0.701	10	30		ACEERN
[NH3+][C@H](CS)C([O-])=S	81970332	573981492	/nfs/dbraw/zinc/98/14/92/573981492.db2.gz	BUTXNGJCCCGNMV-UWTATZPHSA-N	0	0	137.229	0.129	10	30		ACEERN
C=C[C@@H](O)[C@@H](C)C=O	81971424	573981508	/nfs/dbraw/zinc/98/15/08/573981508.db2.gz	PYEJKBWYDITLNW-NTSWFWBYSA-N	0	0	114.144	0.368	10	30		ACEERN
C=C[C@H](O)[C@H](C)C=O	81971427	573981538	/nfs/dbraw/zinc/98/15/38/573981538.db2.gz	PYEJKBWYDITLNW-RITPCOANSA-N	0	0	114.144	0.368	10	30		ACEERN
C[C@H](C#N)CN[C@H](C)C(=O)N(C)C	42570671	573981724	/nfs/dbraw/zinc/98/17/24/573981724.db2.gz	YSXMITAOYCISDB-HTQZYQBOSA-N	0	0	183.255	0.212	10	30		ACEERN
C=C[C@H](O)[C@@H](C)C=O	81971425	573981862	/nfs/dbraw/zinc/98/18/62/573981862.db2.gz	PYEJKBWYDITLNW-WDSKDSINSA-N	0	0	114.144	0.368	10	30		ACEERN
CC1(C)OC[C@@H]2[C@@H]3[C@@H](C=O)[C@@H]3C(=O)N21	238223163	573981996	/nfs/dbraw/zinc/98/19/96/573981996.db2.gz	YFMDXMQTDKUSHN-NGJRWZKOSA-N	0	0	195.218	0.025	10	30		ACEERN
C=C[C@@H](O)COCOC	223718070	573982067	/nfs/dbraw/zinc/98/20/67/573982067.db2.gz	VCKXGYAHHYAVSB-ZCFIWIBFSA-N	0	0	132.159	0.154	10	30		ACEERN
CC(C)c1nc(C#N)c2n1CCNC2	238222455	573982157	/nfs/dbraw/zinc/98/21/57/573982157.db2.gz	XBYLUBPYFVGOMD-UHFFFAOYSA-N	0	0	190.250	0.981	10	30		ACEERN
C#C[C@H](O)CC[C@@H]1COC(C)(C)O1	82044067	573982459	/nfs/dbraw/zinc/98/24/59/573982459.db2.gz	MMRQRHOFBWPTFF-DTWKUNHWSA-N	0	0	184.235	0.912	10	30		ACEERN
N#CC[C@@H](N)c1ccncc1C#N	104451847	573982493	/nfs/dbraw/zinc/98/24/93/573982493.db2.gz	WQEQCDRCJCTJNS-SECBINFHSA-N	0	0	172.191	0.867	10	30		ACEERN
C[C@H](NC[C@@H](C)C#N)C(=O)N(C)C	42570669	573982530	/nfs/dbraw/zinc/98/25/30/573982530.db2.gz	YSXMITAOYCISDB-YUMQZZPRSA-N	0	0	183.255	0.212	10	30		ACEERN
N#CC[C@@H](N)c1ccc(C#N)cn1	104453999	573982565	/nfs/dbraw/zinc/98/25/65/573982565.db2.gz	JNGNVFHSMPWPKH-MRVPVSSYSA-N	0	0	172.191	0.867	10	30		ACEERN
N#CC[C@@H](N)c1ccc[nH]c1=O	104451022	573982710	/nfs/dbraw/zinc/98/27/10/573982710.db2.gz	UPSCVWCSPNTFLH-SSDOTTSWSA-N	0	0	163.180	0.701	10	30		ACEERN
CC1=CC(=O)CC(=O)[C@]1(C)O	238225800	573982764	/nfs/dbraw/zinc/98/27/64/573982764.db2.gz	KHUAYTGLIPIVPA-MRVPVSSYSA-N	0	0	154.165	0.708	10	30		ACEERN
CC1(C)C[C@@H](O)[C@@H](C#N)CO1	259589688	573982877	/nfs/dbraw/zinc/98/28/77/573982877.db2.gz	LEJNOJVORSXYTK-NKWVEPMBSA-N	0	0	155.197	0.686	10	30		ACEERN
N#CC[C@@H](N)c1c[nH]c(=O)c(O)c1	104451417	573982947	/nfs/dbraw/zinc/98/29/47/573982947.db2.gz	TXNNSRYJLYDMAU-ZCFIWIBFSA-N	0	0	179.179	0.406	10	30		ACEERN
CC(C[C@@H]1CCCO1)=NNCCO	393575720	573983023	/nfs/dbraw/zinc/98/30/23/573983023.db2.gz	VXDROYGIVCKGRY-VIFPVBQESA-N	0	0	186.255	0.513	10	30		ACEERN
C=C(CO)[C@@H]1CCCS1(=O)=O	258195353	573983072	/nfs/dbraw/zinc/98/30/72/573983072.db2.gz	MXBQAESEKHOXEG-ZETCQYMHSA-N	0	0	176.237	0.112	10	30		ACEERN
CCCC(=O)C(=O)C#N	238224458	573983124	/nfs/dbraw/zinc/98/31/24/573983124.db2.gz	KZIUHZDATQFYOK-UHFFFAOYSA-N	0	0	125.127	0.448	10	30		ACEERN
CC(C[C@H]1CCCO1)=NNCCO	393575719	573985799	/nfs/dbraw/zinc/98/57/99/573985799.db2.gz	VXDROYGIVCKGRY-SECBINFHSA-N	0	0	186.255	0.513	10	30		ACEERN
CC(=O)[C@H]1C(=O)N[C@H](C(C)C)/C1=N\O	238224662	573985800	/nfs/dbraw/zinc/98/58/00/573985800.db2.gz	RQIHKJGVBRFMOK-YWLFFHOCSA-N	0	0	198.222	0.176	10	30		ACEERN
CC(=O)[C@@H]1C(=O)N[C@H](C(C)C)/C1=N\O	238224648	573985845	/nfs/dbraw/zinc/98/58/45/573985845.db2.gz	RQIHKJGVBRFMOK-WEUXULQRSA-N	0	0	198.222	0.176	10	30		ACEERN
C=CC[C@H](O)C(=O)CC	238225392	573985902	/nfs/dbraw/zinc/98/59/02/573985902.db2.gz	OFRYPLFKKDDYQK-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@@H](CO)CCC=O	82126178	573986901	/nfs/dbraw/zinc/98/69/01/573986901.db2.gz	GSIZFPCCSDYINE-ZCFIWIBFSA-N	0	0	116.160	0.594	10	30		ACEERN
CC1(C)C(=O)C=CC(=O)C1=O	238230631	573986935	/nfs/dbraw/zinc/98/69/35/573986935.db2.gz	XULHHJPUPLNPJZ-UHFFFAOYSA-N	0	0	152.149	0.290	10	30		ACEERN
CCN1CCC(=O)[C@H](C#N)C1	238226084	573986721	/nfs/dbraw/zinc/98/67/21/573986721.db2.gz	WTLSFMQJGHFETJ-SSDOTTSWSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@H]1CCC[C@H]2OCCN12	104457435	573986742	/nfs/dbraw/zinc/98/67/42/573986742.db2.gz	XMCSAFCULNGJQD-HTQZYQBOSA-N	0	0	152.197	0.721	10	30		ACEERN
CCSc1nnccc1/C(N)=N/O	87615316	573986890	/nfs/dbraw/zinc/98/68/90/573986890.db2.gz	PQOVIRYRDFUMAT-UHFFFAOYSA-N	0	0	198.251	0.683	10	30		ACEERN
CC(C)[C@H](C=O)N1C(=O)C=CC1=O	238226171	573986899	/nfs/dbraw/zinc/98/68/99/573986899.db2.gz	MPFXBUZHMSFQPM-ZETCQYMHSA-N	0	0	181.191	0.135	10	30		ACEERN
CC(=NC#N)NCl	104457410	573988054	/nfs/dbraw/zinc/98/80/54/573988054.db2.gz	PXNJNPUZGRVKLM-UHFFFAOYSA-N	0	0	117.539	0.629	10	30		ACEERN
C[C@H](O)CNc1nnccc1C#N	87615390	573988174	/nfs/dbraw/zinc/98/81/74/573988174.db2.gz	JNPIWPHRTNTLCP-LURJTMIESA-N	0	0	178.195	0.141	10	30		ACEERN
CC(C)[C@H]1CC(=O)O[C@@H]1C=O	238226407	573987677	/nfs/dbraw/zinc/98/76/77/573987677.db2.gz	WHHVKOBPUYESCG-RNFRBKRXSA-N	0	0	156.181	0.773	10	30		ACEERN
CC(=O)CC(=O)OCS	82170220	573987842	/nfs/dbraw/zinc/98/78/42/573987842.db2.gz	JWSKCFTXCZXRJY-UHFFFAOYSA-N	0	0	148.183	0.396	10	30		ACEERN
C=C[C@@H](S)CO	82127770	573987858	/nfs/dbraw/zinc/98/78/58/573987858.db2.gz	YVWQBWHXISJROG-SCSAIBSYSA-N	0	0	104.174	0.463	10	30		ACEERN
CC1(C)C(=O)C=C[S@@]1=O	238230703	573987860	/nfs/dbraw/zinc/98/78/60/573987860.db2.gz	GCBYYWJQJXIHBB-VIFPVBQESA-N	0	0	144.195	0.610	10	30		ACEERN
CCN(C)c1nnccc1/C(N)=N/O	87615053	573987898	/nfs/dbraw/zinc/98/78/98/573987898.db2.gz	CXBSEZUMHNMRMV-UHFFFAOYSA-N	0	0	195.226	0.027	10	30		ACEERN
CCC[C@@](C)(O)C=O	82184352	573987971	/nfs/dbraw/zinc/98/79/71/573987971.db2.gz	IVKMDHMUJIIRQR-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
C[C@H](CO)CCC=O	82126175	573988005	/nfs/dbraw/zinc/98/80/05/573988005.db2.gz	GSIZFPCCSDYINE-LURJTMIESA-N	0	0	116.160	0.594	10	30		ACEERN
CC1=CC=CC(=O)[C@]12CO2	238226541	573988042	/nfs/dbraw/zinc/98/80/42/573988042.db2.gz	UGPNVUCBPLQISN-QMMMGPOBSA-N	0	0	136.150	0.841	10	30		ACEERN
C[C@@H](O)CNc1nnccc1C#N	87615391	573988021	/nfs/dbraw/zinc/98/80/21/573988021.db2.gz	JNPIWPHRTNTLCP-ZCFIWIBFSA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@@H]1C[C@H]([C@@H](N)C#N)CCO1	259589865	573988713	/nfs/dbraw/zinc/98/87/13/573988713.db2.gz	LGVHXOQWAMRMTA-PRJMDXOYSA-N	0	0	154.213	0.652	10	30		ACEERN
CC(=O)[C@H](O)[C@@H](C=O)C(C)C	238226021	573988136	/nfs/dbraw/zinc/98/81/36/573988136.db2.gz	LJSGWXVGGGEUQL-YUMQZZPRSA-N	0	0	158.197	0.407	10	30		ACEERN
N#CC[C@@H](N)c1cnc(F)c(N)c1	104456644	573988152	/nfs/dbraw/zinc/98/81/52/573988152.db2.gz	ULJABYQPXRQTRW-ZCFIWIBFSA-N	0	0	180.186	0.716	10	30		ACEERN
N#CC1(c2cccnc2)CC(O)C1	87617384	573988228	/nfs/dbraw/zinc/98/82/28/573988228.db2.gz	PUUMWWKRKYLAMQ-UHFFFAOYSA-N	0	0	174.203	0.998	10	30		ACEERN
CC1=CC=CC(=O)[C@]1(C)O	238226531	573988236	/nfs/dbraw/zinc/98/82/36/573988236.db2.gz	JCNLXBYWRGNULJ-MRVPVSSYSA-N	0	0	138.166	0.823	10	30		ACEERN
CCN(CC)c1nc(N)nc(C#N)n1	238226233	573988277	/nfs/dbraw/zinc/98/82/77/573988277.db2.gz	XVMXIETWDHXKGH-UHFFFAOYSA-N	0	0	192.226	0.172	10	30		ACEERN
CCC[C@](C)(O)C=O	82184351	573988280	/nfs/dbraw/zinc/98/82/80/573988280.db2.gz	IVKMDHMUJIIRQR-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
CCNC(=O)[C@@H](C)S	82217127	573988325	/nfs/dbraw/zinc/98/83/25/573988325.db2.gz	HDXSXDQEENENPH-SCSAIBSYSA-N	0	0	133.216	0.441	10	30		ACEERN
N#Cc1ccn[nH]c1=S	87614277	573988429	/nfs/dbraw/zinc/98/84/29/573988429.db2.gz	LTOICXOQLVZZGL-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
CC(C)[C@H](C=O)[C@@H](C)O	238225978	573988465	/nfs/dbraw/zinc/98/84/65/573988465.db2.gz	QBUZDDWAZYTGBV-RQJHMYQMSA-N	0	0	130.187	0.838	10	30		ACEERN
CC1=CC=CC(=O)[C@@]12CO2	238226514	573988498	/nfs/dbraw/zinc/98/84/98/573988498.db2.gz	UGPNVUCBPLQISN-MRVPVSSYSA-N	0	0	136.150	0.841	10	30		ACEERN
N#CC[C@@H](N)c1cncc(C#N)c1	104455714	573988559	/nfs/dbraw/zinc/98/85/59/573988559.db2.gz	BNZKILXZHXQWKA-SECBINFHSA-N	0	0	172.191	0.867	10	30		ACEERN
COC(=O)[C@H](O)c1ccccc1C#N	258196612	573988566	/nfs/dbraw/zinc/98/85/66/573988566.db2.gz	YAEFDLUIABAIFN-SECBINFHSA-N	0	0	191.186	0.765	10	30		ACEERN
CN(CCC#N)c1nnccc1C#N	87614333	573988615	/nfs/dbraw/zinc/98/86/15/573988615.db2.gz	JPXOCHMBIZDQSA-UHFFFAOYSA-N	0	0	187.206	0.698	10	30		ACEERN
N#CC[C@@H](N)c1cccnc1C#N	104455306	573988693	/nfs/dbraw/zinc/98/86/93/573988693.db2.gz	GLGYBPMVDJQFKP-MRVPVSSYSA-N	0	0	172.191	0.867	10	30		ACEERN
N#Cc1cc(Nc2cc[nH]n2)n[nH]1	259589816	573988631	/nfs/dbraw/zinc/98/86/31/573988631.db2.gz	CERXIGAHZYCODY-UHFFFAOYSA-N	0	0	174.167	0.748	10	30		ACEERN
N#CC=C1CC(=O)N(c2cc[nH]n2)N1	259592338	573988780	/nfs/dbraw/zinc/98/87/80/573988780.db2.gz	DRDWNUJEUBWLFN-UHFFFAOYSA-N	0	0	189.178	0.416	10	30		ACEERN
C[C@H](CCO)CNCC#N	85131457	573988831	/nfs/dbraw/zinc/98/88/31/573988831.db2.gz	OTGAANZYIUAJTI-SSDOTTSWSA-N	0	0	142.202	0.118	10	30		ACEERN
C[C@@H]1C[C@H]([C@H](N)C#N)CCO1	259589859	573988836	/nfs/dbraw/zinc/98/88/36/573988836.db2.gz	LGVHXOQWAMRMTA-BWZBUEFSSA-N	0	0	154.213	0.652	10	30		ACEERN
CC1(C)C(=O)C=C[S@]1=O	238230723	573988880	/nfs/dbraw/zinc/98/88/80/573988880.db2.gz	GCBYYWJQJXIHBB-SECBINFHSA-N	0	0	144.195	0.610	10	30		ACEERN
CCC1(CC)[C@@H](C#N)[C@]1(C#N)C(N)=O	238230275	573988918	/nfs/dbraw/zinc/98/89/18/573988918.db2.gz	SLGDWDHAAQCHPG-GMSGAONNSA-N	0	0	191.234	0.941	10	30		ACEERN
CC(=O)[C@@H](O)[C@@H](C=O)C(C)C	238226086	573988924	/nfs/dbraw/zinc/98/89/24/573988924.db2.gz	LJSGWXVGGGEUQL-JGVFFNPUSA-N	0	0	158.197	0.407	10	30		ACEERN
C[C@@H]1C[C@@H]([C@@H](N)C#N)CCO1	259589860	573988979	/nfs/dbraw/zinc/98/89/79/573988979.db2.gz	LGVHXOQWAMRMTA-CSMHCCOUSA-N	0	0	154.213	0.652	10	30		ACEERN
OCCCC(S)S	82122634	573989715	/nfs/dbraw/zinc/98/97/15/573989715.db2.gz	ZEQDJAWIAFKYPZ-UHFFFAOYSA-N	0	0	138.257	0.945	10	30		ACEERN
N#CC[C@@H](N)c1ccc(C#N)nc1	104454872	573989747	/nfs/dbraw/zinc/98/97/47/573989747.db2.gz	DPGYCHMZIHBIDL-SECBINFHSA-N	0	0	172.191	0.867	10	30		ACEERN
Cc1nccn1C(=O)CC#N	82254857	573994382	/nfs/dbraw/zinc/99/43/82/573994382.db2.gz	JGMUQQKWEAZRHW-UHFFFAOYSA-N	0	0	149.153	0.745	10	30		ACEERN
O=C[C@H](F)C1CCOCC1	104465188	573992161	/nfs/dbraw/zinc/99/21/61/573992161.db2.gz	VTTWTCRSUAQXMC-ZETCQYMHSA-N	0	0	146.161	0.950	10	30		ACEERN
CCC1([C@H](C)C=O)OCCO1	238233913	573992372	/nfs/dbraw/zinc/99/23/72/573992372.db2.gz	XKSMWQKDWYPFSO-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
COC(=O)[C@H](C#N)c1ccncc1	87618478	573991736	/nfs/dbraw/zinc/99/17/36/573991736.db2.gz	CAPPPWPODPVODX-MRVPVSSYSA-N	0	0	176.175	0.862	10	30		ACEERN
C[C@@H](Nc1ccncc1C#N)C(N)=O	306943692	573991837	/nfs/dbraw/zinc/99/18/37/573991837.db2.gz	JDXOOTCUEGBSBR-ZCFIWIBFSA-N	0	0	190.206	0.239	10	30		ACEERN
O=C[C@@H](F)c1ncc[nH]1	104464177	573991832	/nfs/dbraw/zinc/99/18/32/573991832.db2.gz	JPDYNHGNIQBBMK-SCSAIBSYSA-N	0	0	128.106	0.619	10	30		ACEERN
O=C[C@@H](F)CCc1c[nH]cn1	104465214	573991883	/nfs/dbraw/zinc/99/18/83/573991883.db2.gz	QLPKSRSSVQTPFC-LURJTMIESA-N	0	0	156.160	0.879	10	30		ACEERN
CCCS/C(=N\O)C(=O)NC	238233115	573991928	/nfs/dbraw/zinc/99/19/28/573991928.db2.gz	KZJBAMBGZNFFJM-VURMDHGXSA-N	0	0	176.241	0.663	10	30		ACEERN
O=C[C@@H](F)Cc1c[nH]cn1	104464690	573991979	/nfs/dbraw/zinc/99/19/79/573991979.db2.gz	MNTUEHILNUBPHO-YFKPBYRVSA-N	0	0	142.133	0.489	10	30		ACEERN
Cc1ccn2c(=O)c(C#N)cnc2c1	104467299	573992084	/nfs/dbraw/zinc/99/20/84/573992084.db2.gz	XNJLEPKDWPQBPU-UHFFFAOYSA-N	0	0	185.186	0.875	10	30		ACEERN
O=C[C@@H](F)C1CCOCC1	104465186	573992322	/nfs/dbraw/zinc/99/23/22/573992322.db2.gz	VTTWTCRSUAQXMC-SSDOTTSWSA-N	0	0	146.161	0.950	10	30		ACEERN
O=C[C@H](F)CCc1c[nH]cn1	104465217	573992348	/nfs/dbraw/zinc/99/23/48/573992348.db2.gz	QLPKSRSSVQTPFC-ZCFIWIBFSA-N	0	0	156.160	0.879	10	30		ACEERN
O=C[C@H](F)c1ncc[nH]1	104464178	573993319	/nfs/dbraw/zinc/99/33/19/573993319.db2.gz	JPDYNHGNIQBBMK-BYPYZUCNSA-N	0	0	128.106	0.619	10	30		ACEERN
C/C=N/N(CC)C[C@H](C)O	238232864	573993336	/nfs/dbraw/zinc/99/33/36/573993336.db2.gz	PHCOKBYNNQQDIS-PUSOHNNWSA-N	0	0	144.218	0.695	10	30		ACEERN
N#CC(=O)CCc1cn[nH]c1	259590869	573993238	/nfs/dbraw/zinc/99/32/38/573993238.db2.gz	BXYAZWWZVWZEBE-UHFFFAOYSA-N	0	0	149.153	0.435	10	30		ACEERN
C[C@H](CO)CSCC=O	85139662	573994556	/nfs/dbraw/zinc/99/45/56/573994556.db2.gz	BDGOHSKNBPQFGU-ZCFIWIBFSA-N	0	0	148.227	0.547	10	30		ACEERN
CC1(C)CO[C@H]1C#N	238235422	573994319	/nfs/dbraw/zinc/99/43/19/573994319.db2.gz	DHZRTQRVZNRARJ-YFKPBYRVSA-N	0	0	111.144	0.935	10	30		ACEERN
CC1(C)C[C@@H]2CC(=O)N2[C@@H]1C=O	238234335	573994415	/nfs/dbraw/zinc/99/44/15/573994415.db2.gz	GQWMXULGNSVGLJ-NKWVEPMBSA-N	0	0	167.208	0.585	10	30		ACEERN
O=CCSCCCO	85163994	573994489	/nfs/dbraw/zinc/99/44/89/573994489.db2.gz	LMRJMZZCSRTHPH-UHFFFAOYSA-N	0	0	134.200	0.301	10	30		ACEERN
N#CC1=NC2CCCCN2C1=O	259590947	573996055	/nfs/dbraw/zinc/99/60/55/573996055.db2.gz	BYYQQBLYSKSXMD-UHFFFAOYSA-N	0	0	163.180	0.797	10	30		ACEERN
CC1(C)CO[C@@H](CC=O)CO1	238234859	573996191	/nfs/dbraw/zinc/99/61/91/573996191.db2.gz	CQNSIJRVAJKIDX-ZETCQYMHSA-N	0	0	158.197	0.769	10	30		ACEERN
CC1(C)CO[C@@H](C=O)O1	238234805	573996205	/nfs/dbraw/zinc/99/62/05/573996205.db2.gz	BXWZQMXKWPVBNK-RXMQYKEDSA-N	0	0	130.143	0.337	10	30		ACEERN
N#CCCn1ccnc1C=O	104469826	573996207	/nfs/dbraw/zinc/99/62/07/573996207.db2.gz	PNNIFUPFNQOJDU-UHFFFAOYSA-N	0	0	149.153	0.609	10	30		ACEERN
CC1(C)COC[C@@H](C=O)O1	238234433	573996283	/nfs/dbraw/zinc/99/62/83/573996283.db2.gz	HJXUHEYEVNTSHL-ZCFIWIBFSA-N	0	0	144.170	0.379	10	30		ACEERN
CCC1=C(C(=O)CO)COC1	238234853	573996413	/nfs/dbraw/zinc/99/64/13/573996413.db2.gz	OIUSBDXLBJOIGH-UHFFFAOYSA-N	0	0	156.181	0.285	10	30		ACEERN
CC1(C)CO[C@H](CC=O)CO1	238235314	573996626	/nfs/dbraw/zinc/99/66/26/573996626.db2.gz	CQNSIJRVAJKIDX-SSDOTTSWSA-N	0	0	158.197	0.769	10	30		ACEERN
CC1=C[C@@H]2O[C@]2(C)[C@@]2(CO2)C1=O	238235179	573996795	/nfs/dbraw/zinc/99/67/95/573996795.db2.gz	CEWCFPPEYSPSSK-CNUIFLNQSA-N	0	0	166.176	0.442	10	30		ACEERN
C[C@@H](CCO)SCC=O	85146331	573996855	/nfs/dbraw/zinc/99/68/55/573996855.db2.gz	XPBWOAYROHTADO-LURJTMIESA-N	0	0	148.227	0.689	10	30		ACEERN
CC1(C)CO[C@H](C=O)O1	238235281	573996867	/nfs/dbraw/zinc/99/68/67/573996867.db2.gz	BXWZQMXKWPVBNK-YFKPBYRVSA-N	0	0	130.143	0.337	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnns1	82261518	573997029	/nfs/dbraw/zinc/99/70/29/573997029.db2.gz	JORIISPUJDFLQV-SCSAIBSYSA-N	0	0	182.208	0.180	10	30		ACEERN
C[C@@H](CO)CSCCC=O	85139721	573998304	/nfs/dbraw/zinc/99/83/04/573998304.db2.gz	IPIOXHNQUZPOGP-ZETCQYMHSA-N	0	0	162.254	0.937	10	30		ACEERN
CN1Cc2ncoc2[C@H]1C#N	259591227	573998637	/nfs/dbraw/zinc/99/86/37/573998637.db2.gz	BZLIMUGKELUJNW-ZCFIWIBFSA-N	0	0	149.153	0.685	10	30		ACEERN
CCC[C@H]1OC[C@@H](C=O)O1	238236827	573998668	/nfs/dbraw/zinc/99/86/68/573998668.db2.gz	KKQNQDDEBKEOJG-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
CCC(=O)Nc1c(C#N)cnn1C	82274829	573998716	/nfs/dbraw/zinc/99/87/16/573998716.db2.gz	NFRYWNAXHOZTCU-UHFFFAOYSA-N	0	0	178.195	0.640	10	30		ACEERN
CC1(C)C[C@@H](C=O)C(=O)O1	238237087	573998981	/nfs/dbraw/zinc/99/89/81/573998981.db2.gz	RBNYRJMDLLYFEW-YFKPBYRVSA-N	0	0	142.154	0.527	10	30		ACEERN
O=C(CS)NC/C=C\C1CC1	393602836	573999077	/nfs/dbraw/zinc/99/90/77/573999077.db2.gz	VWTZVDQMSAQVTG-UPHRSURJSA-N	0	0	171.265	0.999	10	30		ACEERN
CC1(C)[C@@H](C#N)C[C@H]1O	238236973	573999099	/nfs/dbraw/zinc/99/90/99/573999099.db2.gz	JYBAAQIAZIVRHC-PHDIDXHHSA-N	0	0	125.171	0.917	10	30		ACEERN
N#CCc1cc([C@H]([NH3+])C(=O)[O-])cs1	104480476	573999174	/nfs/dbraw/zinc/99/91/74/573999174.db2.gz	OOAVJNAXJJWWQV-ZETCQYMHSA-N	0	0	196.231	0.899	10	30		ACEERN
N#Cc1ccnc(C(=O)NO)c1	306476803	573999198	/nfs/dbraw/zinc/99/91/98/573999198.db2.gz	KANWAVXSIZJVBH-UHFFFAOYSA-N	0	0	163.136	0.072	10	30		ACEERN
CN(C)[C@H](C#N)c1cncn1C	85171918	573999369	/nfs/dbraw/zinc/99/93/69/573999369.db2.gz	RRMHLULHHGPFMT-SSDOTTSWSA-N	0	0	164.212	0.546	10	30		ACEERN
C/C=C/C(=O)Nc1c(C#N)cnn1C	82275371	573999399	/nfs/dbraw/zinc/99/93/99/573999399.db2.gz	PZKSPSINQIGUEA-ONEGZZNKSA-N	0	0	190.206	0.806	10	30		ACEERN
Cn1cncc1[C@H]1CO1	85182544	573999993	/nfs/dbraw/zinc/99/99/93/573999993.db2.gz	ZTWASESCKBICFU-ZCFIWIBFSA-N	0	0	124.143	0.491	10	30		ACEERN
N#C[C@@H]1COC(=O)N(C2CC2)C1	259266066	573999578	/nfs/dbraw/zinc/99/95/78/573999578.db2.gz	JQGOUQHVFHXRPB-LURJTMIESA-N	0	0	166.180	0.741	10	30		ACEERN
N#CC[C@@H]1Cn2cccc2CN1	259591238	573999720	/nfs/dbraw/zinc/99/97/20/573999720.db2.gz	LIEMLUFOOJZWGD-MRVPVSSYSA-N	0	0	161.208	0.874	10	30		ACEERN
CCC[C@H]1O[C@@H](O)C=CC1=O	238237143	574000020	/nfs/dbraw/zinc/00/00/20/574000020.db2.gz	MWVHKARYHPMRNQ-HTQZYQBOSA-N	0	0	156.181	0.629	10	30		ACEERN
CN[C@@H](C#N)c1cncn1C	85170252	574000136	/nfs/dbraw/zinc/00/01/36/574000136.db2.gz	MTIWIJJTZUTVRN-LURJTMIESA-N	0	0	150.185	0.204	10	30		ACEERN
C#C[C@@H](O)OCCCC	238235752	574000206	/nfs/dbraw/zinc/00/02/06/574000206.db2.gz	ZLHFQVUJDAVDRJ-ZETCQYMHSA-N	0	0	128.171	0.755	10	30		ACEERN
Cn1cncc1[C@H](C#N)NC1CC1	85170275	574000242	/nfs/dbraw/zinc/00/02/42/574000242.db2.gz	QEEMNHNLGJDGHO-QMMMGPOBSA-N	0	0	176.223	0.737	10	30		ACEERN
N#CC[C@H]1Cn2cccc2CN1	259591241	574000257	/nfs/dbraw/zinc/00/02/57/574000257.db2.gz	LIEMLUFOOJZWGD-QMMMGPOBSA-N	0	0	161.208	0.874	10	30		ACEERN
[O-]/N=C(/Cl)c1[nH]cc[nH+]1	104479292	574002348	/nfs/dbraw/zinc/00/23/48/574002348.db2.gz	QDXSIQSRCYUBJK-FPYGCLRLSA-N	0	0	145.549	0.784	10	30		ACEERN
C#CCNC(=O)C1(C#N)CC1	87671586	574009052	/nfs/dbraw/zinc/00/90/52/574009052.db2.gz	UGNAQQDKNOFRHL-UHFFFAOYSA-N	0	0	148.165	0.040	10	30		ACEERN
CCN[C@H](C#N)c1cncn1C	85170259	574001696	/nfs/dbraw/zinc/00/16/96/574001696.db2.gz	FGNLANBIHDWIBW-SSDOTTSWSA-N	0	0	164.212	0.594	10	30		ACEERN
CCC1=C(OC)OCC1=O	238238875	574001727	/nfs/dbraw/zinc/00/17/27/574001727.db2.gz	BCPSIPNBILKZAC-UHFFFAOYSA-N	0	0	142.154	0.854	10	30		ACEERN
CN[C@H](C#N)c1cncn1C	85170253	574001889	/nfs/dbraw/zinc/00/18/89/574001889.db2.gz	MTIWIJJTZUTVRN-ZCFIWIBFSA-N	0	0	150.185	0.204	10	30		ACEERN
CCC[C@@]1(O)CCO[C@@H](C=O)C1	238238554	574001919	/nfs/dbraw/zinc/00/19/19/574001919.db2.gz	OJYZJIVQGFVCOO-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
CCn1nc(C)cc1C(=O)NO	85166071	574002276	/nfs/dbraw/zinc/00/22/76/574002276.db2.gz	TUHFHICTOOQNAM-UHFFFAOYSA-N	0	0	169.184	0.330	10	30		ACEERN
Cn1cncc1[C@@H]1CC(=O)C=CO1	85182489	574002293	/nfs/dbraw/zinc/00/22/93/574002293.db2.gz	FTGWRAXBIVDWBQ-VIFPVBQESA-N	0	0	178.191	0.964	10	30		ACEERN
CCn1nc(C)cc1C#CC(=O)OC	85166241	574003664	/nfs/dbraw/zinc/00/36/64/574003664.db2.gz	HQEGHPIMJLURGE-UHFFFAOYSA-N	0	0	192.218	0.736	10	30		ACEERN
N#Cc1cncc([C@@H]2COCCN2)c1	104488298	574003100	/nfs/dbraw/zinc/00/31/00/574003100.db2.gz	GBLYPSLYWHLLPX-JTQLQIEISA-N	0	0	189.218	0.614	10	30		ACEERN
CC1(C[C@@H]2O[C@]2(C)C=O)OCCO1	238237851	574003142	/nfs/dbraw/zinc/00/31/42/574003142.db2.gz	MSSVLMXDPUQLAU-JGVFFNPUSA-N	0	0	186.207	0.496	10	30		ACEERN
CCC(=O)C=CNCC(C)=O	238237571	574003186	/nfs/dbraw/zinc/00/31/86/574003186.db2.gz	YLNUJCVTRHQIHK-SNAWJCMRSA-N	0	0	155.197	0.658	10	30		ACEERN
C[C@H](CS)Cn1ccn(C)c1=O	87667154	574003701	/nfs/dbraw/zinc/00/37/01/574003701.db2.gz	PJKMOTDZAJMXCH-ZETCQYMHSA-N	0	0	186.280	0.753	10	30		ACEERN
C=Cc1ccc(O)c(O)c1N	223722076	574003234	/nfs/dbraw/zinc/00/32/34/574003234.db2.gz	PBSACZLZJVHSGK-SSDOTTSWSA-N	0	0	151.165	0.451	10	30		ACEERN
CN1C(=O)Cc2cc(CC=O)ccc21	259271886	574003270	/nfs/dbraw/zinc/00/32/70/574003270.db2.gz	YHRLRXANHHATFI-UHFFFAOYSA-N	0	0	189.214	0.947	10	30		ACEERN
N#CCn1ccn(C2CC2)c1=O	87666424	574003343	/nfs/dbraw/zinc/00/33/43/574003343.db2.gz	RMJIZKUCZNQVFL-UHFFFAOYSA-N	0	0	163.180	0.508	10	30		ACEERN
O=c1n(C[C@H]2CO2)ccn1C1CC1	87666375	574003432	/nfs/dbraw/zinc/00/34/32/574003432.db2.gz	NKSMHDMNQLEWBE-QMMMGPOBSA-N	0	0	180.207	0.384	10	30		ACEERN
C#CCN[C@@H](C#N)c1cncn1C	85170437	574003709	/nfs/dbraw/zinc/00/37/09/574003709.db2.gz	WGOFCYCQPDNPNN-QMMMGPOBSA-N	0	0	174.207	0.208	10	30		ACEERN
O=c1n(C[C@@H]2CO2)ccn1C1CC1	87666374	574003458	/nfs/dbraw/zinc/00/34/58/574003458.db2.gz	NKSMHDMNQLEWBE-MRVPVSSYSA-N	0	0	180.207	0.384	10	30		ACEERN
C[C@H](C#N)Cn1ccn(C)c1=O	87666404	574003482	/nfs/dbraw/zinc/00/34/82/574003482.db2.gz	CVPOBYJKGZVQTN-SSDOTTSWSA-N	0	0	165.196	0.346	10	30		ACEERN
CCn1ccn(C[C@H]2CO2)c1=O	87666367	574003519	/nfs/dbraw/zinc/00/35/19/574003519.db2.gz	UDFXPZNNWSBBTQ-ZETCQYMHSA-N	0	0	168.196	0.069	10	30		ACEERN
Cn1ccn(CC2(CC#N)CC2)c1=O	87666407	574003543	/nfs/dbraw/zinc/00/35/43/574003543.db2.gz	KJNSRDHAZOBHCE-UHFFFAOYSA-N	0	0	191.234	0.881	10	30		ACEERN
N#C[C@@H]1CS(=O)(=O)CCC1(F)F	259591758	574003632	/nfs/dbraw/zinc/00/36/32/574003632.db2.gz	FCCNJWOVSYYSHS-RXMQYKEDSA-N	0	0	195.190	0.580	10	30		ACEERN
CCn1ccn(CCC#N)c1=O	87666402	574003642	/nfs/dbraw/zinc/00/36/42/574003642.db2.gz	RBYNXZQOGKWCCK-UHFFFAOYSA-N	0	0	165.196	0.583	10	30		ACEERN
Cn1ccn(CCC#N)c1=O	87666410	574004464	/nfs/dbraw/zinc/00/44/64/574004464.db2.gz	JLWLSJBJOATIBB-UHFFFAOYSA-N	0	0	151.169	0.100	10	30		ACEERN
Cn1ccn(CCCS)c1=O	87667159	574004540	/nfs/dbraw/zinc/00/45/40/574004540.db2.gz	OQAGUFIXJHCSMB-UHFFFAOYSA-N	0	0	172.253	0.507	10	30		ACEERN
Cn1ccn(CCCC#N)c1=O	87666411	574004601	/nfs/dbraw/zinc/00/46/01/574004601.db2.gz	FBOFDRRIGYUZIT-UHFFFAOYSA-N	0	0	165.196	0.491	10	30		ACEERN
CC(C)n1ccn(CC#N)c1=O	87666419	574004603	/nfs/dbraw/zinc/00/46/03/574004603.db2.gz	IVNMZXRBOKYPOW-UHFFFAOYSA-N	0	0	165.196	0.754	10	30		ACEERN
CC(C)n1cncc1[C@H](N)C#N	85188676	574004604	/nfs/dbraw/zinc/00/46/04/574004604.db2.gz	GHSCZXTXLROLRD-SSDOTTSWSA-N	0	0	164.212	0.987	10	30		ACEERN
C#CCN(CC=C)c1ccnc(C#N)n1	308881947	574004640	/nfs/dbraw/zinc/00/46/40/574004640.db2.gz	VTVHPQIPYBAZRM-UHFFFAOYSA-N	0	0	198.229	0.974	10	30		ACEERN
CC1=C(C)C(=O)[C@@]2(C)O[C@H]2C1=O	238245686	574006026	/nfs/dbraw/zinc/00/60/26/574006026.db2.gz	LKTKZDYHFFXINM-DTWKUNHWSA-N	0	0	166.176	0.632	10	30		ACEERN
Cn1ccn(CC2(CS)CC2)c1=O	87667176	574006029	/nfs/dbraw/zinc/00/60/29/574006029.db2.gz	DFZQKEJDOGICTQ-UHFFFAOYSA-N	0	0	198.291	0.897	10	30		ACEERN
CCC[C@@H]1C(=O)O[C@@H]1C=O	238239532	574006034	/nfs/dbraw/zinc/00/60/34/574006034.db2.gz	MPGGFVPNHIVATG-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
C#C[C@@H](O)c1cncn1CCC	85187114	574006073	/nfs/dbraw/zinc/00/60/73/574006073.db2.gz	BGJWQRVISXFEQO-SECBINFHSA-N	0	0	164.208	0.960	10	30		ACEERN
N/C(=N/O)c1cncn1C1CC1	85189794	574006113	/nfs/dbraw/zinc/00/61/13/574006113.db2.gz	STBSTMIPXVWHCE-UHFFFAOYSA-N	0	0	166.184	0.313	10	30		ACEERN
Cc1nn(C)c(N=[N+]=[N-])c1C(N)=O	87667494	574006724	/nfs/dbraw/zinc/00/67/24/574006724.db2.gz	OWUMFXGAVLHXGZ-UHFFFAOYSA-N	0	0	180.171	0.769	10	30		ACEERN
C=CC[C@@H](NN)[C@H]1C[N@H+](CC)CCO1	128034879	574006204	/nfs/dbraw/zinc/00/62/04/574006204.db2.gz	XVFVNRNGYVNQRA-NXEZZACHSA-N	0	0	199.298	0.115	10	30		ACEERN
CC(C)n1ccn(C[C@@H]2CO2)c1=O	87666372	574006310	/nfs/dbraw/zinc/00/63/10/574006310.db2.gz	PLSTWIBOFJGKFT-MRVPVSSYSA-N	0	0	182.223	0.630	10	30		ACEERN
O=CCNC(=O)NC1CCC1	258199280	574006318	/nfs/dbraw/zinc/00/63/18/574006318.db2.gz	PNNFZGUNHFFGCC-UHFFFAOYSA-N	0	0	156.185	0.037	10	30		ACEERN
N#C[C@]1(C(N)=O)CC=CCC1	223720659	574006335	/nfs/dbraw/zinc/00/63/35/574006335.db2.gz	VWSCMKITOKBHTC-QMMMGPOBSA-N	0	0	150.181	0.722	10	30		ACEERN
CC(C)n1cncc1[C@@H](N)C#N	85188678	574006404	/nfs/dbraw/zinc/00/64/04/574006404.db2.gz	GHSCZXTXLROLRD-ZETCQYMHSA-N	0	0	164.212	0.987	10	30		ACEERN
C=CCN1CC(n2ccnn2)C1	585379064	574006493	/nfs/dbraw/zinc/00/64/93/574006493.db2.gz	FEDUPTRQEDBLTD-UHFFFAOYSA-N	0	0	164.212	0.321	10	30		ACEERN
C=CCNC(=O)NC(=O)NCC	238239861	574006524	/nfs/dbraw/zinc/00/65/24/574006524.db2.gz	AHTMQWQAQXYTOY-UHFFFAOYSA-N	0	0	171.200	0.201	10	30		ACEERN
CC(C)(C)[C@H]1CN(CC#N)C(=O)N1	259270969	574006531	/nfs/dbraw/zinc/00/65/31/574006531.db2.gz	FCXYPWZQKQWYOD-SSDOTTSWSA-N	0	0	181.239	0.950	10	30		ACEERN
CN(CC(=O)CC#N)C1CCOCC1	259270642	574006750	/nfs/dbraw/zinc/00/67/50/574006750.db2.gz	QYSCUDIOCGOORT-UHFFFAOYSA-N	0	0	196.250	0.580	10	30		ACEERN
Cc1onc2c1c(=O)c(C#N)cn2C	259592567	574006776	/nfs/dbraw/zinc/00/67/76/574006776.db2.gz	DRYDAEIQZGPFKY-UHFFFAOYSA-N	0	0	189.174	0.707	10	30		ACEERN
C[C@H]1COCCN1C(=O)C1(C#N)CC1	87671634	574009060	/nfs/dbraw/zinc/00/90/60/574009060.db2.gz	LHXBJYYQNNUVBY-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
CCOC(=O)C1=CC(=O)C=CNC1	238247464	574009158	/nfs/dbraw/zinc/00/91/58/574009158.db2.gz	ITPUJAXOVJVCKD-UHFFFAOYSA-N	0	0	181.191	0.162	10	30		ACEERN
CC1(C)C[C@H](C=O)C(=O)O1	238247144	574009042	/nfs/dbraw/zinc/00/90/42/574009042.db2.gz	RBNYRJMDLLYFEW-RXMQYKEDSA-N	0	0	142.154	0.527	10	30		ACEERN
C#CC(C)(C)NC(=O)C1(C#N)CC1	87671786	574008815	/nfs/dbraw/zinc/00/88/15/574008815.db2.gz	PHLCGCHNXRGKGY-UHFFFAOYSA-N	0	0	176.219	0.818	10	30		ACEERN
CCN(C)C(=O)C1(C#N)CC1	87671597	574008827	/nfs/dbraw/zinc/00/88/27/574008827.db2.gz	XQXDEBZBRXPUOO-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
N#CC1(C(=O)N2CCC[C@@H]2CO)CC1	87671674	574008852	/nfs/dbraw/zinc/00/88/52/574008852.db2.gz	BRBTYPSUWMXNBI-MRVPVSSYSA-N	0	0	194.234	0.273	10	30		ACEERN
C=CC[C@@H](NN)[C@@H]1C[N@H+](CC)CCO1	128034684	574008877	/nfs/dbraw/zinc/00/88/77/574008877.db2.gz	XVFVNRNGYVNQRA-ZJUUUORDSA-N	0	0	199.298	0.115	10	30		ACEERN
N#CC1(C(=O)NCc2ncc[nH]2)CC1	87671796	574008936	/nfs/dbraw/zinc/00/89/36/574008936.db2.gz	DFHDCEBNSLXXMN-UHFFFAOYSA-N	0	0	190.206	0.330	10	30		ACEERN
OCC#C[C@H]1CCOC1	258203970	574008998	/nfs/dbraw/zinc/00/89/98/574008998.db2.gz	NOMOPDGPWRYXAA-ZETCQYMHSA-N	0	0	126.155	0.019	10	30		ACEERN
CC1=C(C)[C@@]2(C#N)C(=O)CN=C2O1	238247232	574009986	/nfs/dbraw/zinc/00/99/86/574009986.db2.gz	MAYGXLDLLGTUOR-VIFPVBQESA-N	0	0	176.175	0.802	10	30		ACEERN
C/C=N/NC(=S)NCCC	238247273	574010008	/nfs/dbraw/zinc/01/00/08/574010008.db2.gz	SBYBYSGFKCIJGC-XBXARRHUSA-N	0	0	159.258	0.866	10	30		ACEERN
CC1=C(C)[C@]2(C#N)C(=O)CN=C2O1	238247525	574010058	/nfs/dbraw/zinc/01/00/58/574010058.db2.gz	MAYGXLDLLGTUOR-SECBINFHSA-N	0	0	176.175	0.802	10	30		ACEERN
Cc1c[nH]c(CN(C)CC#N)n1	259592650	574010119	/nfs/dbraw/zinc/01/01/19/574010119.db2.gz	GBERRKKSPXCJGU-UHFFFAOYSA-N	0	0	164.212	0.674	10	30		ACEERN
CC1=C(C)[C@]2(O)OCCNC2=CC1=O	238247614	574010140	/nfs/dbraw/zinc/01/01/40/574010140.db2.gz	USDPHMVZVUNGOK-JTQLQIEISA-N	0	0	195.218	0.098	10	30		ACEERN
CCCNC1=CC(=O)C=CC1=O	238245867	574010318	/nfs/dbraw/zinc/01/03/18/574010318.db2.gz	BVPBRWOAQDQVGW-UHFFFAOYSA-N	0	0	165.192	0.578	10	30		ACEERN
C#CC[C@@H]1C=C(C)C(=O)NC1=O	238247435	574010341	/nfs/dbraw/zinc/01/03/41/574010341.db2.gz	SXXNKWMWXXVFQZ-SSDOTTSWSA-N	0	0	163.176	0.229	10	30		ACEERN
CC1=C(C)[C@@]2(O)OCCNC2=CC1=O	238247342	574010419	/nfs/dbraw/zinc/01/04/19/574010419.db2.gz	USDPHMVZVUNGOK-SNVBAGLBSA-N	0	0	195.218	0.098	10	30		ACEERN
C[C@@](O)(CC=O)C(F)F	87687209	574012441	/nfs/dbraw/zinc/01/24/41/574012441.db2.gz	NZEBQQCZTJGWKE-RXMQYKEDSA-N	0	0	138.113	0.592	10	30		ACEERN
CCCC(=O)C#CN(C)C	259273990	574012450	/nfs/dbraw/zinc/01/24/50/574012450.db2.gz	RBAIRYRMTIONKV-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
N#CC[C@H](N)c1cnoc1	259592928	574012827	/nfs/dbraw/zinc/01/28/27/574012827.db2.gz	CCVWGSHSSGWRTR-LURJTMIESA-N	0	0	137.142	0.588	10	30		ACEERN
Cc1nnc([C@H](C)C#N)n1C	259592869	574012566	/nfs/dbraw/zinc/01/25/66/574012566.db2.gz	CBWRJLCZWQESPC-RXMQYKEDSA-N	0	0	150.185	0.751	10	30		ACEERN
Cc1cc(NC(=O)CCS)n[nH]1	259593750	574014273	/nfs/dbraw/zinc/01/42/73/574014273.db2.gz	ZSDZUIOULNWNEW-UHFFFAOYSA-N	0	0	185.252	0.977	10	30		ACEERN
O=C1C=CC(=O)C2=C1CC2	111350058	574014223	/nfs/dbraw/zinc/01/42/23/574014223.db2.gz	RLGBOJWPKAZRSU-UHFFFAOYSA-N	0	0	134.134	0.785	10	30		ACEERN
N#CC[C@@H](N)c1cnoc1	259592932	574014234	/nfs/dbraw/zinc/01/42/34/574014234.db2.gz	CCVWGSHSSGWRTR-ZCFIWIBFSA-N	0	0	137.142	0.588	10	30		ACEERN
C#CCNC(=O)c1cc(O)ccc1O	224784456	574013574	/nfs/dbraw/zinc/01/35/74/574013574.db2.gz	JXJWBYSWHBKIFU-UHFFFAOYSA-N	0	0	191.186	0.461	10	30		ACEERN
N#Cc1cc(N)n(CC(F)(F)F)n1	259593440	574013591	/nfs/dbraw/zinc/01/35/91/574013591.db2.gz	FSUQEZJIWXJYNN-UHFFFAOYSA-N	0	0	190.128	0.899	10	30		ACEERN
CC(C)N(CC(N)=O)[C@@H](C)C#N	48776823	574013715	/nfs/dbraw/zinc/01/37/15/574013715.db2.gz	FGRPBFXJFJDVDT-ZETCQYMHSA-N	0	0	169.228	0.094	10	30		ACEERN
CCCn1cncc1/C(N)=N/O	85191340	574013718	/nfs/dbraw/zinc/01/37/18/574013718.db2.gz	IAVOBAFNJHEDPR-UHFFFAOYSA-N	0	0	168.200	0.388	10	30		ACEERN
N#Cc1cc(C[NH3+])cc(F)c1C(=O)[O-]	306477369	574014009	/nfs/dbraw/zinc/01/40/09/574014009.db2.gz	GULGEWYIHAGWSY-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
CC#C[C@H](O)CC(=O)OCC	238246515	574015119	/nfs/dbraw/zinc/01/51/19/574015119.db2.gz	GBJPIKIFMZYRRJ-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
CCn1ncc(C#N)c1C(C)=O	259593370	574015127	/nfs/dbraw/zinc/01/51/27/574015127.db2.gz	ABVBSYGDLIBELN-UHFFFAOYSA-N	0	0	163.180	0.977	10	30		ACEERN
N#CC1(CC(=O)OC2COC2)CC1	393496654	574015142	/nfs/dbraw/zinc/01/51/42/574015142.db2.gz	XLLSGNYSXRHSSW-UHFFFAOYSA-N	0	0	181.191	0.622	10	30		ACEERN
N#Cc1ncnc2c1COCC2	259593100	574015392	/nfs/dbraw/zinc/01/53/92/574015392.db2.gz	CEMZOXZBDKVYPS-UHFFFAOYSA-N	0	0	161.164	0.421	10	30		ACEERN
O=C([O-])CO/N=C1/CC[N@@H+]2CCC[C@@H]12	123398052	574015270	/nfs/dbraw/zinc/01/52/70/574015270.db2.gz	IDZRHUPZUWZMNN-LRUQUBRESA-N	0	0	198.222	0.312	10	30		ACEERN
C=CCCS(=O)(=O)OCC	224798066	574015338	/nfs/dbraw/zinc/01/53/38/574015338.db2.gz	AETXUSJYRXWIOC-UHFFFAOYSA-N	0	0	164.226	0.929	10	30		ACEERN
C=C1O[C@@H](CO)CN(CC)C1(C)C	238247661	574015361	/nfs/dbraw/zinc/01/53/61/574015361.db2.gz	UONHDOBEZPIRTC-SECBINFHSA-N	0	0	185.267	0.992	10	30		ACEERN
CCC(C#N)(CC)NC(=O)COC	48631658	574015382	/nfs/dbraw/zinc/01/53/82/574015382.db2.gz	LJTVBAGZUCFYGQ-UHFFFAOYSA-N	0	0	184.239	0.831	10	30		ACEERN
Cc1nc2c(n1C)C[C@@](N)(C#N)C2	259592803	574015598	/nfs/dbraw/zinc/01/55/98/574015598.db2.gz	GCTSQACUJZCVAN-SECBINFHSA-N	0	0	176.223	0.048	10	30		ACEERN
CC(C)CCOC(=O)[C@H](N)CS	48636117	574015601	/nfs/dbraw/zinc/01/56/01/574015601.db2.gz	SOXRVYJKJXLMRX-SSDOTTSWSA-N	0	0	191.296	0.833	10	30		ACEERN
CN[C@](C)(C#N)C(OC)OC	85229095	574015626	/nfs/dbraw/zinc/01/56/26/574015626.db2.gz	FUKYEMPGMNHYEU-SSDOTTSWSA-N	0	0	158.201	0.107	10	30		ACEERN
Cc1cc(C(=NN)NC2CC2)no1	85222642	574015764	/nfs/dbraw/zinc/01/57/64/574015764.db2.gz	QKPMOLYILOUJJW-UHFFFAOYSA-N	0	0	180.211	0.355	10	30		ACEERN
C#CC[C@H]([NH2+][C@H](C)CC)C(=O)[O-]	128054707	574015822	/nfs/dbraw/zinc/01/58/22/574015822.db2.gz	OPXDCJBRZTXPEK-SFYZADRCSA-N	0	0	169.224	0.851	10	30		ACEERN
CC(C)CCOC(=O)[C@@H](N)CS	48636120	574015827	/nfs/dbraw/zinc/01/58/27/574015827.db2.gz	SOXRVYJKJXLMRX-ZETCQYMHSA-N	0	0	191.296	0.833	10	30		ACEERN
N#Cc1cc(NO)ccn1	306475524	574015947	/nfs/dbraw/zinc/01/59/47/574015947.db2.gz	RTZKGOZXPXVXRL-UHFFFAOYSA-N	0	0	135.126	0.754	10	30		ACEERN
CCNC(=NN)c1cc(C)on1	85222631	574017156	/nfs/dbraw/zinc/01/71/56/574017156.db2.gz	VEIVQAARCIVFCI-UHFFFAOYSA-N	0	0	168.200	0.213	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[NH+]1CC(CC)C1	128063533	574017072	/nfs/dbraw/zinc/01/70/72/574017072.db2.gz	WUIHFWDTDUZJNH-SECBINFHSA-N	0	0	181.235	0.805	10	30		ACEERN
CCN(CC#N)CCF	87689905	574017188	/nfs/dbraw/zinc/01/71/88/574017188.db2.gz	TWPWYAIKYDSDNM-UHFFFAOYSA-N	0	0	130.166	0.801	10	30		ACEERN
C#CC[C@H]([NH2+][C@@H](C)CC)C(=O)[O-]	128054912	574017286	/nfs/dbraw/zinc/01/72/86/574017286.db2.gz	OPXDCJBRZTXPEK-YUMQZZPRSA-N	0	0	169.224	0.851	10	30		ACEERN
C=CCn1nc2c(cc1=O)COCC2	585384995	574017313	/nfs/dbraw/zinc/01/73/13/574017313.db2.gz	JCGUIDNXCGJGSQ-UHFFFAOYSA-N	0	0	192.218	0.502	10	30		ACEERN
CC#CCn1nc2c(cc1=O)CCC2	585385043	574017555	/nfs/dbraw/zinc/01/75/55/574017555.db2.gz	LQAWPSVTYNEWNE-UHFFFAOYSA-N	0	0	188.230	0.755	10	30		ACEERN
CC(C)(C)C1=C[C@H](O)[C@@H]2O[C@@H]2C1=O	111451293	574019534	/nfs/dbraw/zinc/01/95/34/574019534.db2.gz	PSYOCQSPCVZCHY-CNUIFLNQSA-N	0	0	182.219	0.670	10	30		ACEERN
C[C@H]([NH2+][C@@H]1CCC[C@@H]1C#N)C(=O)[O-]	85231309	574019419	/nfs/dbraw/zinc/01/94/19/574019419.db2.gz	ZDNFTIBGKHTSGZ-XLPZGREQSA-N	0	0	182.223	0.741	10	30		ACEERN
N#C[C@]1(N)CCCN(C2CC2)C1	259275434	574021049	/nfs/dbraw/zinc/02/10/49/574021049.db2.gz	KBUXJGLBIQGADS-SECBINFHSA-N	0	0	165.240	0.466	10	30		ACEERN
N#C[C@@]1(N)CCCN(C2CC2)C1	259275437	574021101	/nfs/dbraw/zinc/02/11/01/574021101.db2.gz	KBUXJGLBIQGADS-VIFPVBQESA-N	0	0	165.240	0.466	10	30		ACEERN
CCCC(C)=NNCCO	393496870	574023168	/nfs/dbraw/zinc/02/31/68/574023168.db2.gz	XSAJVLUMCRFUDY-UHFFFAOYSA-N	0	0	144.218	0.744	10	30		ACEERN
N#Cc1nccn1-c1cncc(N)n1	87725530	574023232	/nfs/dbraw/zinc/02/32/32/574023232.db2.gz	UELFVYTXIYQDCU-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
CN(CCC#N)c1cncc(N)n1	87724679	574023329	/nfs/dbraw/zinc/02/33/29/574023329.db2.gz	VYXLBHMBNQREOV-UHFFFAOYSA-N	0	0	177.211	0.409	10	30		ACEERN
N#Cc1nccnc1O[C@@H]1CCOC1	84686340	574023361	/nfs/dbraw/zinc/02/33/61/574023361.db2.gz	UKVWQKLBQXQKQH-SSDOTTSWSA-N	0	0	191.190	0.516	10	30		ACEERN
C[C@@H](CC#N)N(C)c1cncc(N)n1	87725025	574024151	/nfs/dbraw/zinc/02/41/51/574024151.db2.gz	DRCPVNZRLGOIDV-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
CN1CC(=O)Nc2cn(C)c(C#N)c21	259278787	574024201	/nfs/dbraw/zinc/02/42/01/574024201.db2.gz	GYOSGNPDGQHSJU-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
C[C@@H](C#N)CN(C)c1cncc(N)n1	87724845	574024286	/nfs/dbraw/zinc/02/42/86/574024286.db2.gz	XPLYDETYWUGETQ-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
N#CC[C@@H](N)c1cccc(CO)n1	104517180	574024331	/nfs/dbraw/zinc/02/43/31/574024331.db2.gz	HYQSXXQCPBEOQE-MRVPVSSYSA-N	0	0	177.207	0.487	10	30		ACEERN
N#Cc1ccc2c(c1)N(C#N)CC(=O)N2	259277859	574024436	/nfs/dbraw/zinc/02/44/36/574024436.db2.gz	ROOFQXCFERDCSY-UHFFFAOYSA-N	0	0	198.185	0.798	10	30		ACEERN
CCC[C@H](S)[C@@H]([NH3+])C(=O)[O-]	104519523	574024699	/nfs/dbraw/zinc/02/46/99/574024699.db2.gz	ZSORXADBHOPSDC-CRCLSJGQSA-N	0	0	163.242	0.497	10	30		ACEERN
N#CC[C@@H](N)c1ncccc1O	104517024	574024846	/nfs/dbraw/zinc/02/48/46/574024846.db2.gz	DSUPZCPVJACGDZ-ZCFIWIBFSA-N	0	0	163.180	0.701	10	30		ACEERN
N#CC[C@@H](N)c1cc(O)c(O)cc1O	104519055	574025629	/nfs/dbraw/zinc/02/56/29/574025629.db2.gz	APGJVEGEBWJERV-ZCFIWIBFSA-N	0	0	194.190	0.717	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@H](C)CC#N	49202007	574025658	/nfs/dbraw/zinc/02/56/58/574025658.db2.gz	CKMXAIWBXKXLFQ-SFYZADRCSA-N	0	0	183.255	0.403	10	30		ACEERN
C[C@@H](C#N)CN(C)c1cnc(N)cn1	87733603	574025800	/nfs/dbraw/zinc/02/58/00/574025800.db2.gz	NVUBUMKTRMKVHC-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@H](C)CC#N	49202003	574025826	/nfs/dbraw/zinc/02/58/26/574025826.db2.gz	CKMXAIWBXKXLFQ-HTQZYQBOSA-N	0	0	183.255	0.403	10	30		ACEERN
CCCNC(=O)[C@H](C)NC[C@H](C)C#N	49203522	574025839	/nfs/dbraw/zinc/02/58/39/574025839.db2.gz	JZFBQUYNYSQSQA-BDAKNGLRSA-N	0	0	197.282	0.650	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@@H](CC)CC#N	49201736	574026082	/nfs/dbraw/zinc/02/60/82/574026082.db2.gz	VVMFYNZIUGNSNB-IUCAKERBSA-N	0	0	197.282	0.793	10	30		ACEERN
C[C@@H](CC#N)N(C)c1cnc(N)cn1	87733894	574026166	/nfs/dbraw/zinc/02/61/66/574026166.db2.gz	QXOHAIOBSLAAGM-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
CCCNC(=O)[C@H](C)NC[C@@H](C)C#N	49203517	574026178	/nfs/dbraw/zinc/02/61/78/574026178.db2.gz	JZFBQUYNYSQSQA-IUCAKERBSA-N	0	0	197.282	0.650	10	30		ACEERN
CCCNC(=O)[C@@H](C)NCC#N	49203892	574026200	/nfs/dbraw/zinc/02/62/00/574026200.db2.gz	SOAVIIBFMARSPK-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
N#CC1(c2ccc[nH]2)COC1	259279986	574026210	/nfs/dbraw/zinc/02/62/10/574026210.db2.gz	PFKREKXMUMFJNB-UHFFFAOYSA-N	0	0	148.165	0.806	10	30		ACEERN
N#Cc1nccn1-c1cccc(N)n1	87731972	574026271	/nfs/dbraw/zinc/02/62/71/574026271.db2.gz	CKTHHIKLMITEMW-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
CCCNC(=O)[C@H](C)NCC#N	49203895	574026283	/nfs/dbraw/zinc/02/62/83/574026283.db2.gz	SOAVIIBFMARSPK-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
C[C@H](CC#N)N(C)c1cnc(N)cn1	87733895	574026303	/nfs/dbraw/zinc/02/63/03/574026303.db2.gz	QXOHAIOBSLAAGM-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
CCC[C@@H](S)[C@@H]([NH3+])C(=O)[O-]	104519531	574026448	/nfs/dbraw/zinc/02/64/48/574026448.db2.gz	ZSORXADBHOPSDC-RFZPGFLSSA-N	0	0	163.242	0.497	10	30		ACEERN
CCNC(=O)[C@@H](C)NC[C@@H](C)C#N	49201719	574026553	/nfs/dbraw/zinc/02/65/53/574026553.db2.gz	ITBUKVWXHNFWCN-JGVFFNPUSA-N	0	0	183.255	0.260	10	30		ACEERN
CCNC(=O)[C@H](C)NC[C@@H](C)C#N	49201724	574026747	/nfs/dbraw/zinc/02/67/47/574026747.db2.gz	ITBUKVWXHNFWCN-YUMQZZPRSA-N	0	0	183.255	0.260	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@@H](C)CC#N	49201999	574026784	/nfs/dbraw/zinc/02/67/84/574026784.db2.gz	CKMXAIWBXKXLFQ-YUMQZZPRSA-N	0	0	183.255	0.403	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@H](CC)CC#N	49201740	574026789	/nfs/dbraw/zinc/02/67/89/574026789.db2.gz	VVMFYNZIUGNSNB-DTWKUNHWSA-N	0	0	197.282	0.793	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@H](CC)CC#N	49201748	574026863	/nfs/dbraw/zinc/02/68/63/574026863.db2.gz	VVMFYNZIUGNSNB-RKDXNWHRSA-N	0	0	197.282	0.793	10	30		ACEERN
C[C@H](Cn1ccnc1)NCC#N	49235572	574026900	/nfs/dbraw/zinc/02/69/00/574026900.db2.gz	IXMUZTYNBTTYOF-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@@H](CC)CC#N	49201744	574026917	/nfs/dbraw/zinc/02/69/17/574026917.db2.gz	VVMFYNZIUGNSNB-BDAKNGLRSA-N	0	0	197.282	0.793	10	30		ACEERN
C#CC[C@H](C)N[C@H](C)C(=O)OC	128167237	574026933	/nfs/dbraw/zinc/02/69/33/574026933.db2.gz	OWOBKCYDTKNXGZ-JGVFFNPUSA-N	0	0	169.224	0.549	10	30		ACEERN
C=CC[C@@H](C(=O)[O-])[NH+]1CC=CC1	128104274	574027003	/nfs/dbraw/zinc/02/70/03/574027003.db2.gz	RFHJFBUUUAISAA-QMMMGPOBSA-N	0	0	167.208	0.888	10	30		ACEERN
CCNC(=O)[C@H](C)NC[C@H](C)C#N	49201732	574027015	/nfs/dbraw/zinc/02/70/15/574027015.db2.gz	ITBUKVWXHNFWCN-SFYZADRCSA-N	0	0	183.255	0.260	10	30		ACEERN
C=CC[C@H]([NH3+])c1nnc(CC)[nH]1	128109234	574027094	/nfs/dbraw/zinc/02/70/94/574027094.db2.gz	CZFFCILNJNHBQO-LURJTMIESA-N	0	0	166.228	0.943	10	30		ACEERN
CCCNC(=O)[C@@H](C)NC[C@@H](C)C#N	49203514	574027271	/nfs/dbraw/zinc/02/72/71/574027271.db2.gz	JZFBQUYNYSQSQA-DTWKUNHWSA-N	0	0	197.282	0.650	10	30		ACEERN
CCCNC(=O)[C@@H](C)NC[C@H](C)C#N	49203520	574027278	/nfs/dbraw/zinc/02/72/78/574027278.db2.gz	JZFBQUYNYSQSQA-RKDXNWHRSA-N	0	0	197.282	0.650	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)/C=C\C	716949333	574028967	/nfs/dbraw/zinc/02/89/67/574028967.db2.gz	LUJKDXGETGHPLQ-PGBBXKAQSA-N	0	0	181.235	0.717	10	30		ACEERN
C=CC[C@@H]([NH3+])c1nnc(CC)[nH]1	128109047	574028512	/nfs/dbraw/zinc/02/85/12/574028512.db2.gz	CZFFCILNJNHBQO-ZCFIWIBFSA-N	0	0	166.228	0.943	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCOC1CCC1	716943070	574028670	/nfs/dbraw/zinc/02/86/70/574028670.db2.gz	FWGIHQYAPQDJEP-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
C#CCCNC(=O)[C@@H](N)c1ccco1	308827096	574028677	/nfs/dbraw/zinc/02/86/77/574028677.db2.gz	AKVJCUXNXXGSEP-VIFPVBQESA-N	0	0	192.218	0.419	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC1CN(C)C1	393607584	574028755	/nfs/dbraw/zinc/02/87/55/574028755.db2.gz	AHXDQRKYPNBZHB-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
N#Cc1cc(N2CCC(=O)C2)ncn1	259395746	574028938	/nfs/dbraw/zinc/02/89/38/574028938.db2.gz	AXFGAJFOMXKAGU-UHFFFAOYSA-N	0	0	188.190	0.127	10	30		ACEERN
C=CC[C@@H](O)COCOC	223764510	574029981	/nfs/dbraw/zinc/02/99/81/574029981.db2.gz	FTVVNZBFKADXJV-SSDOTTSWSA-N	0	0	146.186	0.544	10	30		ACEERN
CC(C)(C#N)C[N@@H+]1CC[C@H](C(=O)[O-])C1	405139665	574030211	/nfs/dbraw/zinc/03/02/11/574030211.db2.gz	RKMKMUZBLRHDNQ-QMMMGPOBSA-N	0	0	196.250	0.943	10	30		ACEERN
C=CC[N@H+](CC(=O)[O-])[C@H]1COC[C@H]1C	687953035	574030225	/nfs/dbraw/zinc/03/02/25/574030225.db2.gz	NHGAXZSHVRMVFW-BDAKNGLRSA-N	0	0	199.250	0.594	10	30		ACEERN
C#CC[C@H](COC)NC(=O)/C=C/C	716949335	574030298	/nfs/dbraw/zinc/03/02/98/574030298.db2.gz	LUJKDXGETGHPLQ-VPIOIWJLSA-N	0	0	181.235	0.717	10	30		ACEERN
C[C@H](/C(N)=N/O)N(C)CCF	87775662	574030355	/nfs/dbraw/zinc/03/03/55/574030355.db2.gz	CVMYYZCURGYZEM-RXMQYKEDSA-N	0	0	163.196	0.023	10	30		ACEERN
ON=C1CCN(CCF)CC1	87775725	574030431	/nfs/dbraw/zinc/03/04/31/574030431.db2.gz	OFKTZDIKMONYHA-UHFFFAOYSA-N	0	0	160.192	0.882	10	30		ACEERN
N/C(=N\O)[C@@H]1CCCN1CCF	87775676	574030544	/nfs/dbraw/zinc/03/05/44/574030544.db2.gz	RFIVPBOPAJKKPD-LURJTMIESA-N	0	0	175.207	0.167	10	30		ACEERN
CC(C)[C@H](C#N)S(C)(=O)=O	85289840	574030656	/nfs/dbraw/zinc/03/06/56/574030656.db2.gz	QICLOIXAELKCHD-LURJTMIESA-N	0	0	161.226	0.579	10	30		ACEERN
N#Cc1ncc(N2CCC(O)CC2)o1	259284670	574031473	/nfs/dbraw/zinc/03/14/73/574031473.db2.gz	HIYGCEHACMVKHT-UHFFFAOYSA-N	0	0	193.206	0.507	10	30		ACEERN
C[C@@H](C#N)N(C)CCF	87775455	574030805	/nfs/dbraw/zinc/03/08/05/574030805.db2.gz	HTKVOVSQEVHRCH-LURJTMIESA-N	0	0	130.166	0.800	10	30		ACEERN
C#CC(C)(C)N1C(=O)C[C@H](C)C1=O	112054331	574030876	/nfs/dbraw/zinc/03/08/76/574030876.db2.gz	XMIZFQKAACICFE-ZETCQYMHSA-N	0	0	179.219	0.793	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)N[C@H](C)C#N	259391043	574030906	/nfs/dbraw/zinc/03/09/06/574030906.db2.gz	KRSYGWFGVYZSSL-RXMQYKEDSA-N	0	0	192.222	0.668	10	30		ACEERN
CC(C)(C#N)N1CCN(CCF)CC1	87775462	574030954	/nfs/dbraw/zinc/03/09/54/574030954.db2.gz	KSNKHMPHMFXSCG-UHFFFAOYSA-N	0	0	199.273	0.876	10	30		ACEERN
N#Cc1cccc(N2C[C@H]([NH3+])C2=O)c1	227618395	574030956	/nfs/dbraw/zinc/03/09/56/574030956.db2.gz	GJPOVSXUVJKECH-VIFPVBQESA-N	0	0	187.202	0.232	10	30		ACEERN
C[C@@H](/C(N)=N/O)N(C)CCF	87775661	574031022	/nfs/dbraw/zinc/03/10/22/574031022.db2.gz	CVMYYZCURGYZEM-YFKPBYRVSA-N	0	0	163.196	0.023	10	30		ACEERN
N#C[C@@H]1CCCN1CCF	87775464	574031073	/nfs/dbraw/zinc/03/10/73/574031073.db2.gz	JVBUMBLRGXZRPI-ZETCQYMHSA-N	0	0	142.177	0.944	10	30		ACEERN
N/C(=N\O)[C@H]1CCCN1CCF	87775675	574031092	/nfs/dbraw/zinc/03/10/92/574031092.db2.gz	RFIVPBOPAJKKPD-ZCFIWIBFSA-N	0	0	175.207	0.167	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)N[C@@H](C)C#N	259391048	574031151	/nfs/dbraw/zinc/03/11/51/574031151.db2.gz	KRSYGWFGVYZSSL-YFKPBYRVSA-N	0	0	192.222	0.668	10	30		ACEERN
N/C(CCF)=N\O	87775413	574031390	/nfs/dbraw/zinc/03/13/90/574031390.db2.gz	LNVKYJNIALGQOH-UHFFFAOYSA-N	0	0	106.100	0.092	10	30		ACEERN
C=CC[N@H+](CC(=O)[O-])[C@@H]1COC[C@@H]1C	687953039	574031403	/nfs/dbraw/zinc/03/14/03/574031403.db2.gz	NHGAXZSHVRMVFW-DTWKUNHWSA-N	0	0	199.250	0.594	10	30		ACEERN
CC[C@H](C#N)N[C@H]1CCOC1	87786261	574035080	/nfs/dbraw/zinc/03/50/80/574035080.db2.gz	NPJQSGMXUXYRAF-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)NCC1CCCC1	128209230	574035140	/nfs/dbraw/zinc/03/51/40/574035140.db2.gz	UBCDOSZTFUDZSC-JTQLQIEISA-N	0	0	194.278	0.643	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@@H]2CCOC2)C1	87789536	574034814	/nfs/dbraw/zinc/03/48/14/574034814.db2.gz	VZJBAWIEWLXUPS-JGVFFNPUSA-N	0	0	180.207	0.147	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)NCC1CCC1	128205963	574034816	/nfs/dbraw/zinc/03/48/16/574034816.db2.gz	NIWRXANZFWAMCK-SECBINFHSA-N	0	0	180.251	0.253	10	30		ACEERN
CS/C(=N\C#N)N[C@H]1CCOC1	87786370	574034878	/nfs/dbraw/zinc/03/48/78/574034878.db2.gz	COBYAFVAGSDOJD-LURJTMIESA-N	0	0	185.252	0.565	10	30		ACEERN
CC[C@H](C#N)N[C@@H]1CCOC1	87786258	574034888	/nfs/dbraw/zinc/03/48/88/574034888.db2.gz	NPJQSGMXUXYRAF-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
O=C1CCC2=C1C[C@H](O)CO2	197915970	574034936	/nfs/dbraw/zinc/03/49/36/574034936.db2.gz	WSLLJKBIAHOKJL-YFKPBYRVSA-N	0	0	154.165	0.385	10	30		ACEERN
C[C@@H](C#N)N1CCC(C)(CO)CC1	306953319	574034947	/nfs/dbraw/zinc/03/49/47/574034947.db2.gz	HYWGUNAKVTYZDD-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
CCOC(=O)[C@@H](C)NCC#N	49372757	574034974	/nfs/dbraw/zinc/03/49/74/574034974.db2.gz	DITDYMTYUDGGGF-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CCOC(=O)[C@H](C)NC[C@@H](C)C#N	49373286	574034995	/nfs/dbraw/zinc/03/49/95/574034995.db2.gz	IVVOHOHSMVZQBP-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@H]2CCOC2)C1	87789537	574035036	/nfs/dbraw/zinc/03/50/36/574035036.db2.gz	VZJBAWIEWLXUPS-YUMQZZPRSA-N	0	0	180.207	0.147	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)NCC1CCC1	128205745	574035606	/nfs/dbraw/zinc/03/56/06/574035606.db2.gz	NIWRXANZFWAMCK-VIFPVBQESA-N	0	0	180.251	0.253	10	30		ACEERN
N#CC1(C(=O)N[C@@H]2CCOC2)CC1	87786193	574035325	/nfs/dbraw/zinc/03/53/25/574035325.db2.gz	CAYDAZITJCZGHK-SSDOTTSWSA-N	0	0	180.207	0.195	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCOC1	87787364	574035330	/nfs/dbraw/zinc/03/53/30/574035330.db2.gz	RMRQZOOYMLOQJG-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)NCC1CCC1	128206405	574035331	/nfs/dbraw/zinc/03/53/31/574035331.db2.gz	SJPHKRDXQHOYLK-SECBINFHSA-N	0	0	182.267	0.806	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)N[C@H](C)CC(C)C	128211074	574035516	/nfs/dbraw/zinc/03/55/16/574035516.db2.gz	JPYDYYOJIFIMNF-ZJUUUORDSA-N	0	0	196.294	0.888	10	30		ACEERN
CCOC(=O)[C@H](C)NCCCC#N	49372765	574035563	/nfs/dbraw/zinc/03/55/63/574035563.db2.gz	SRDUUGCHJFNOGW-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
CCOC(=O)[C@@H](C)NCCCC#N	49372763	574035673	/nfs/dbraw/zinc/03/56/73/574035673.db2.gz	SRDUUGCHJFNOGW-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CC[C@@H](C#N)N[C@H]1CCOC1	87786260	574035700	/nfs/dbraw/zinc/03/57/00/574035700.db2.gz	NPJQSGMXUXYRAF-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CCOC(=O)[C@H](C)NC[C@H](C)C#N	49373290	574035744	/nfs/dbraw/zinc/03/57/44/574035744.db2.gz	IVVOHOHSMVZQBP-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
N#Cc1ccc(OC(=O)CO)cc1	259411955	574035793	/nfs/dbraw/zinc/03/57/93/574035793.db2.gz	CMWBAJLWURPUKX-UHFFFAOYSA-N	0	0	177.159	0.456	10	30		ACEERN
C[C@H](C#N)N1CCC(C)(CO)CC1	306953317	574035798	/nfs/dbraw/zinc/03/57/98/574035798.db2.gz	HYWGUNAKVTYZDD-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
N#CCC(=O)N[C@H]1C[C@H]2CC[C@@H]1O2	87791041	574036321	/nfs/dbraw/zinc/03/63/21/574036321.db2.gz	YYJUZEJWGSUBRR-CSMHCCOUSA-N	0	0	180.207	0.336	10	30		ACEERN
N#CC1(C(=O)N[C@H]2CCOC2)CC1	87786195	574035880	/nfs/dbraw/zinc/03/58/80/574035880.db2.gz	CAYDAZITJCZGHK-ZETCQYMHSA-N	0	0	180.207	0.195	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N[C@@H]1CCOC1	87786176	574035886	/nfs/dbraw/zinc/03/58/86/574035886.db2.gz	UURPXCQILFQJLT-RKDXNWHRSA-N	0	0	196.250	0.687	10	30		ACEERN
CCOC(=O)[C@@H](C)NC[C@@H](C)C#N	49373284	574035935	/nfs/dbraw/zinc/03/59/35/574035935.db2.gz	IVVOHOHSMVZQBP-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)NCC1CCCC1	128209457	574036330	/nfs/dbraw/zinc/03/63/30/574036330.db2.gz	UBCDOSZTFUDZSC-SNVBAGLBSA-N	0	0	194.278	0.643	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N[C@H]1CCOC1	87786180	574036022	/nfs/dbraw/zinc/03/60/22/574036022.db2.gz	UURPXCQILFQJLT-DTWKUNHWSA-N	0	0	196.250	0.687	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC2)cn1	306950985	574036024	/nfs/dbraw/zinc/03/60/24/574036024.db2.gz	GAIZBTZPNKCEPN-UHFFFAOYSA-N	0	0	173.175	0.409	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@@H]2CCOC2)C1	87789539	574036098	/nfs/dbraw/zinc/03/60/98/574036098.db2.gz	VZJBAWIEWLXUPS-HTQZYQBOSA-N	0	0	180.207	0.147	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N[C@H](C)CC(C)C	128210628	574036138	/nfs/dbraw/zinc/03/61/38/574036138.db2.gz	JPYDYYOJIFIMNF-NXEZZACHSA-N	0	0	196.294	0.888	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N[C@H]1CCOC1	87786182	574036192	/nfs/dbraw/zinc/03/61/92/574036192.db2.gz	UURPXCQILFQJLT-IUCAKERBSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)N[C@@H](C)CC(C)C	128210841	574036196	/nfs/dbraw/zinc/03/61/96/574036196.db2.gz	JPYDYYOJIFIMNF-VHSXEESVSA-N	0	0	196.294	0.888	10	30		ACEERN
O=C1CCCC2=C1C[C@H](O)CO2	197915942	574036205	/nfs/dbraw/zinc/03/62/05/574036205.db2.gz	ALFRWGIVRVYDFU-LURJTMIESA-N	0	0	168.192	0.775	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N[C@@H]1CCOC1	87786178	574036234	/nfs/dbraw/zinc/03/62/34/574036234.db2.gz	UURPXCQILFQJLT-BDAKNGLRSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCOC1	87787368	574036252	/nfs/dbraw/zinc/03/62/52/574036252.db2.gz	RMRQZOOYMLOQJG-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCOC1	87787369	574036267	/nfs/dbraw/zinc/03/62/67/574036267.db2.gz	RMRQZOOYMLOQJG-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
Cc1cnc(N)nc1N(C)CCC#N	87801166	574038225	/nfs/dbraw/zinc/03/82/25/574038225.db2.gz	SZNHENUQTAMHKQ-UHFFFAOYSA-N	0	0	191.238	0.717	10	30		ACEERN
CNc1nccc(N(C)CCC#N)n1	87801189	574037381	/nfs/dbraw/zinc/03/73/81/574037381.db2.gz	FADXTFTWYNIPSC-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
N#Cc1c2[n-]cnc(Cl)c-2[nH]c1=O	306964129	574037508	/nfs/dbraw/zinc/03/75/08/574037508.db2.gz	INNMNEJSGKDYMT-UHFFFAOYSA-N	0	0	194.581	0.728	10	30		ACEERN
N#Cc1cccc(N)c1NN	306983711	574038191	/nfs/dbraw/zinc/03/81/91/574038191.db2.gz	UCFBJNZTYQAAMA-UHFFFAOYSA-N	0	0	148.169	0.426	10	30		ACEERN
CC(C)CN1C(=O)CN(CC#N)C1=O	259290690	574037867	/nfs/dbraw/zinc/03/78/67/574037867.db2.gz	AWWMDLDXEBDRQK-UHFFFAOYSA-N	0	0	195.222	0.430	10	30		ACEERN
Cc1nc(N)cc(N(C)CCC#N)n1	87801101	574038197	/nfs/dbraw/zinc/03/81/97/574038197.db2.gz	ZKHBODTYMZVIIL-UHFFFAOYSA-N	0	0	191.238	0.717	10	30		ACEERN
Cc1c(N)ncnc1N(C)CCC#N	87801142	574038022	/nfs/dbraw/zinc/03/80/22/574038022.db2.gz	DNJMSRUJQPYVKS-UHFFFAOYSA-N	0	0	191.238	0.717	10	30		ACEERN
O=C(COC1CCC1)NO	716978668	574038155	/nfs/dbraw/zinc/03/81/55/574038155.db2.gz	WTVFGEUIAZUIJH-UHFFFAOYSA-N	0	0	145.158	0.061	10	30		ACEERN
C=CC[N@H+]1CCC[C@](O)(CC(=O)[O-])C1	259295013	574040147	/nfs/dbraw/zinc/04/01/47/574040147.db2.gz	UTFRHRDSKYNZPO-JTQLQIEISA-N	0	0	199.250	0.474	10	30		ACEERN
COCCN1CCC(C#N)(C#N)CC1	259295663	574040592	/nfs/dbraw/zinc/04/05/92/574040592.db2.gz	LFDQEXORLOPZJT-UHFFFAOYSA-N	0	0	193.250	0.762	10	30		ACEERN
C#C[C@H](C)[C@H](C)C(N)=O	209659037	574040826	/nfs/dbraw/zinc/04/08/26/574040826.db2.gz	SMTIEIROKVTQBC-WDSKDSINSA-N	0	0	125.171	0.377	10	30		ACEERN
CC[C@@H](C)[S@](=O)CC=O	85352407	574042630	/nfs/dbraw/zinc/04/26/30/574042630.db2.gz	QOALDJINRPKYAY-MUWHJKNJSA-N	0	0	148.227	0.733	10	30		ACEERN
C=CCCc1nnc([C@@H](N)CO)o1	238596206	574042399	/nfs/dbraw/zinc/04/23/99/574042399.db2.gz	CCOXCGSFQQAING-LURJTMIESA-N	0	0	183.211	0.180	10	30		ACEERN
CC(C)(C)[S@](=O)CC=O	85352416	574042558	/nfs/dbraw/zinc/04/25/58/574042558.db2.gz	UGOSYEJRFLNRST-VIFPVBQESA-N	0	0	148.227	0.733	10	30		ACEERN
CC(C)[S@@](=O)CC=O	85352477	574042660	/nfs/dbraw/zinc/04/26/60/574042660.db2.gz	MLAWBKPQDDNZMO-MRVPVSSYSA-N	0	0	134.200	0.342	10	30		ACEERN
O=CCS(=O)(=O)c1cccs1	85352226	574042707	/nfs/dbraw/zinc/04/27/07/574042707.db2.gz	YRZYGVWVTKXJQH-UHFFFAOYSA-N	0	0	190.245	0.721	10	30		ACEERN
CC[C@@H](C)[S@@](=O)CC=O	85352405	574042720	/nfs/dbraw/zinc/04/27/20/574042720.db2.gz	QOALDJINRPKYAY-HZGVNTEJSA-N	0	0	148.227	0.733	10	30		ACEERN
CCCS(=O)(=O)CC=O	85352249	574042723	/nfs/dbraw/zinc/04/27/23/574042723.db2.gz	ITVHXBZPHWGDBS-UHFFFAOYSA-N	0	0	150.199	0.010	10	30		ACEERN
O=CC[S@](=O)C1CCCC1	85352487	574042747	/nfs/dbraw/zinc/04/27/47/574042747.db2.gz	OLDDYVQOCLACQP-SNVBAGLBSA-N	0	0	160.238	0.877	10	30		ACEERN
O=CC[S@@](=O)C1CCCC1	85352488	574042791	/nfs/dbraw/zinc/04/27/91/574042791.db2.gz	OLDDYVQOCLACQP-JTQLQIEISA-N	0	0	160.238	0.877	10	30		ACEERN
CC[C@H](C)[S@@](=O)CC=O	85352406	574042815	/nfs/dbraw/zinc/04/28/15/574042815.db2.gz	QOALDJINRPKYAY-IMTBSYHQSA-N	0	0	148.227	0.733	10	30		ACEERN
Cc1cccc(S(=O)(=O)CC=O)c1	85352299	574042828	/nfs/dbraw/zinc/04/28/28/574042828.db2.gz	PIZCOEWPHHZURO-UHFFFAOYSA-N	0	0	198.243	0.968	10	30		ACEERN
CCC[S@](=O)CC=O	85352420	574042964	/nfs/dbraw/zinc/04/29/64/574042964.db2.gz	MPTOYUWAXVDEJH-MRVPVSSYSA-N	0	0	134.200	0.344	10	30		ACEERN
CC(C)C[S@](=O)CC=O	85352450	574043027	/nfs/dbraw/zinc/04/30/27/574043027.db2.gz	LUVPUOIQBKIAGE-VIFPVBQESA-N	0	0	148.227	0.590	10	30		ACEERN
C=CC[C@H](O)Cc1ncnn1C	128247440	574043054	/nfs/dbraw/zinc/04/30/54/574043054.db2.gz	JETWXLPJGDJZLS-ZETCQYMHSA-N	0	0	167.212	0.295	10	30		ACEERN
CC[C@H](C)[S@](=O)CC=O	85352408	574043069	/nfs/dbraw/zinc/04/30/69/574043069.db2.gz	QOALDJINRPKYAY-RCOVLWMOSA-N	0	0	148.227	0.733	10	30		ACEERN
Cc1ccccc1S(=O)(=O)CC=O	85352271	574043071	/nfs/dbraw/zinc/04/30/71/574043071.db2.gz	RHUHVXAQQBXZNV-UHFFFAOYSA-N	0	0	198.243	0.968	10	30		ACEERN
CCCCS(=O)(=O)CC=O	85352261	574043084	/nfs/dbraw/zinc/04/30/84/574043084.db2.gz	IVLQNWQFJUQATQ-UHFFFAOYSA-N	0	0	164.226	0.400	10	30		ACEERN
C#C[C@@H](/C=C/C=C\C(=O)OC)CO	212475937	574043085	/nfs/dbraw/zinc/04/30/85/574043085.db2.gz	JXDPDHAZOZSYEB-UAFVWQJESA-N	0	0	180.203	0.514	10	30		ACEERN
CC[C@H](C)S(=O)(=O)CC=O	85352246	574043109	/nfs/dbraw/zinc/04/31/09/574043109.db2.gz	GPHBLFZTXVLVOK-LURJTMIESA-N	0	0	164.226	0.399	10	30		ACEERN
C=CCN1C[C@@H](CO)COC1=O	259301418	574046849	/nfs/dbraw/zinc/04/68/49/574046849.db2.gz	LPSYFCSYGBCKHL-ZETCQYMHSA-N	0	0	171.196	0.233	10	30		ACEERN
C=CCN1CCOC1=O	113244904	574046892	/nfs/dbraw/zinc/04/68/92/574046892.db2.gz	WRNODTYYEUSETK-UHFFFAOYSA-N	0	0	127.143	0.625	10	30		ACEERN
C=C[Si](C)(C)C#CCO	197950781	574047070	/nfs/dbraw/zinc/04/70/70/574047070.db2.gz	AICQDGWLPIQKFD-UHFFFAOYSA-N	0	0	140.258	0.955	10	30		ACEERN
COCCNC(=O)CCS	112985492	574045197	/nfs/dbraw/zinc/04/51/97/574045197.db2.gz	ONAGOLSXBBLXLA-UHFFFAOYSA-N	0	0	163.242	0.069	10	30		ACEERN
O[C@@H]1CC[C@@H](S)C1	113031616	574045200	/nfs/dbraw/zinc/04/52/00/574045200.db2.gz	NZMQVPJAJLBKMR-RFZPGFLSSA-N	0	0	118.201	0.830	10	30		ACEERN
N#C[C@@H]1CC[C@@H](CO)C1	113086127	574045285	/nfs/dbraw/zinc/04/52/85/574045285.db2.gz	UDTYTMPCXPIDCQ-RNFRBKRXSA-N	0	0	125.171	0.919	10	30		ACEERN
N#Cc1ccc2c(n1)OCCO2	113142691	574046093	/nfs/dbraw/zinc/04/60/93/574046093.db2.gz	IUNOYPGRNUNSPI-UHFFFAOYSA-N	0	0	162.148	0.724	10	30		ACEERN
C=C[C@@H](C)[C@@H](O)CO	113108056	574046277	/nfs/dbraw/zinc/04/62/77/574046277.db2.gz	KMPBSNWACXDMII-RITPCOANSA-N	0	0	116.160	0.162	10	30		ACEERN
N#C[C@H]1CC[C@H](CO)C1	113086124	574046390	/nfs/dbraw/zinc/04/63/90/574046390.db2.gz	UDTYTMPCXPIDCQ-BQBZGAKWSA-N	0	0	125.171	0.919	10	30		ACEERN
N#C[C@H]1CC[C@@H](CO)C1	113086122	574046639	/nfs/dbraw/zinc/04/66/39/574046639.db2.gz	UDTYTMPCXPIDCQ-NKWVEPMBSA-N	0	0	125.171	0.919	10	30		ACEERN
COCCC/C=N/N	113247031	574046994	/nfs/dbraw/zinc/04/69/94/574046994.db2.gz	WBNMROZYTVRZSG-QPJJXVBHSA-N	0	0	116.164	0.358	10	30		ACEERN
O=C(C#CN1CCOCC1)C1CCC1	259300532	574047324	/nfs/dbraw/zinc/04/73/24/574047324.db2.gz	SLNUHHOJWURVFK-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
CC(=O)CS	32151702	574414055	/nfs/dbraw/zinc/41/40/55/574414055.db2.gz	USVCRBGYQRVTNK-UHFFFAOYSA-N	0	0	90.147	0.505	10	30	endogenous,in-man	ACEERN
CC1=C[C@H](O)[C@H](O)C(C)(C)CC1=O	5129	575189252	/nfs/dbraw/zinc/18/92/52/575189252.db2.gz	DZJPPPIUXJAURL-CBAPKCEASA-N	0	0	184.235	0.654	10	30		ACEERN
CCNC(=O)/C=C\[C@@H]1O[C@H]1C	205500796	575189338	/nfs/dbraw/zinc/18/93/38/575189338.db2.gz	ZKDWTBQDKHYGKX-WDBURRJTSA-N	0	0	155.197	0.466	10	30		ACEERN
CC(=O)OCC1=CC(=O)C=CC1=O	4239	575189552	/nfs/dbraw/zinc/18/95/52/575189552.db2.gz	PPDXWBLLORUJMO-UHFFFAOYSA-N	0	0	180.159	0.184	10	30		ACEERN
CC#CCCNC(=O)N(C)CCCO	669603281	486728654	/nfs/dbraw/zinc/72/86/54/486728654.db2.gz	WRZUYJDAUPQLNM-UHFFFAOYSA-N	0	0	198.266	0.424	10	30		ACEERN
C=CCNC(=O)NCC1(CO)CC1	49462597	486732351	/nfs/dbraw/zinc/73/23/51/486732351.db2.gz	CBGGZSBJSSUHHN-UHFFFAOYSA-N	0	0	184.239	0.244	10	30		ACEERN
C=CCCN1CC(=O)N(CCOC)C1	669945445	486736079	/nfs/dbraw/zinc/73/60/79/486736079.db2.gz	GCSCFRFEMYQDSV-UHFFFAOYSA-N	0	0	198.266	0.311	10	30		ACEERN
C=C(C)[C@H](CO)N1CCC(=O)[C@@H](C)C1	670087289	486736475	/nfs/dbraw/zinc/73/64/75/486736475.db2.gz	HWAOWAMPJMUIBO-UWVGGRQHSA-N	0	0	197.278	0.834	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCC(=O)[C@@H](C)C1	670087290	486736135	/nfs/dbraw/zinc/73/61/35/486736135.db2.gz	HWAOWAMPJMUIBO-VHSXEESVSA-N	0	0	197.278	0.834	10	30		ACEERN
COCC#CCN1CCC(=O)[C@@H](C)C1	670087461	486736151	/nfs/dbraw/zinc/73/61/51/486736151.db2.gz	QHKCZXSUKKGBTH-JTQLQIEISA-N	0	0	195.262	0.547	10	30		ACEERN
C=C(C)[C@H](CO)N1CCC(=O)[C@H](C)C1	670087291	486736285	/nfs/dbraw/zinc/73/62/85/486736285.db2.gz	HWAOWAMPJMUIBO-ZJUUUORDSA-N	0	0	197.278	0.834	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCC(=O)[C@H](C)C1	670087288	486736354	/nfs/dbraw/zinc/73/63/54/486736354.db2.gz	HWAOWAMPJMUIBO-NXEZZACHSA-N	0	0	197.278	0.834	10	30		ACEERN
COCC#CCN1CCC(=O)[C@H](C)C1	670087462	486736449	/nfs/dbraw/zinc/73/64/49/486736449.db2.gz	QHKCZXSUKKGBTH-SNVBAGLBSA-N	0	0	195.262	0.547	10	30		ACEERN
CC#CCCNC(=O)N(C)[C@@H](C)CO	670152983	486737066	/nfs/dbraw/zinc/73/70/66/486737066.db2.gz	SQHSADAEICJQNE-VIFPVBQESA-N	0	0	198.266	0.422	10	30		ACEERN
C=CCNC(=O)c1oc(CO)cc1C	670411806	486740895	/nfs/dbraw/zinc/74/08/95/486740895.db2.gz	SJTYAKWAKGXPLZ-UHFFFAOYSA-N	0	0	195.218	0.996	10	30		ACEERN
C=C(C)CN(C)[C@H]1CON(CC)C1=O	670991505	486743087	/nfs/dbraw/zinc/74/30/87/486743087.db2.gz	KAFXTZISPIBCFP-VIFPVBQESA-N	0	0	198.266	0.657	10	30		ACEERN
C=C(C)CN(C)[C@@H]1CON(CC)C1=O	670991504	486743417	/nfs/dbraw/zinc/74/34/17/486743417.db2.gz	KAFXTZISPIBCFP-SECBINFHSA-N	0	0	198.266	0.657	10	30		ACEERN
C=CCOCCNC(=O)N[C@@H]1C[C@H]1C	671211324	486744231	/nfs/dbraw/zinc/74/42/31/486744231.db2.gz	ONVQNVUVORNWOL-RKDXNWHRSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CC[C@H](CO)NC(=O)N[C@@H]1C[C@H]1C	671218805	486744315	/nfs/dbraw/zinc/74/43/15/486744315.db2.gz	RQZNENFSTQQMGS-IWSPIJDZSA-N	0	0	198.266	0.631	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)N[C@@H]1C[C@H]1C	671218804	486744469	/nfs/dbraw/zinc/74/44/69/486744469.db2.gz	RQZNENFSTQQMGS-HRDYMLBCSA-N	0	0	198.266	0.631	10	30		ACEERN
C=CCNC(=O)N(C)[C@H]1C[C@@H](OC)C1	671646524	486750901	/nfs/dbraw/zinc/75/09/01/486750901.db2.gz	WFHLOWFPCKSMHU-DTORHVGOSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCCC(=O)N(C)C[C@H](C)O	54400539	486756666	/nfs/dbraw/zinc/75/66/66/486756666.db2.gz	GPHADPUYHAKYMG-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCCC(=O)NC[C@H](C)O	54400373	486756880	/nfs/dbraw/zinc/75/68/80/486756880.db2.gz	BEHTZDCATNGWGP-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCCC(=O)NC[C@@H](C)O	54400376	486756956	/nfs/dbraw/zinc/75/69/56/486756956.db2.gz	BEHTZDCATNGWGP-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
Cn1nnc2cccc(C(=O)NO)c21	671995794	486759246	/nfs/dbraw/zinc/75/92/46/486759246.db2.gz	LCAOTPNPTVVDMW-UHFFFAOYSA-N	0	0	192.178	0.087	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]1C(F)(F)F	671997368	486760319	/nfs/dbraw/zinc/76/03/19/486760319.db2.gz	SUDOBFJAXAGLOM-PWNYCUMCSA-N	0	0	169.102	0.690	10	30		ACEERN
CCOc1cccc(CC(=O)NO)n1	671996818	486760877	/nfs/dbraw/zinc/76/08/77/486760877.db2.gz	VBWWDHPAUCSVEF-UHFFFAOYSA-N	0	0	196.206	0.528	10	30		ACEERN
Cc1nc(C(=O)NO)c2n1CCCC2	671997030	486760892	/nfs/dbraw/zinc/76/08/92/486760892.db2.gz	XXWUMHDDDNHEHD-UHFFFAOYSA-N	0	0	195.222	0.647	10	30		ACEERN
CC(=O)CCCCn1cnc(C#N)n1	61842331	486763362	/nfs/dbraw/zinc/76/33/62/486763362.db2.gz	GMXITJGNKDZLKW-UHFFFAOYSA-N	0	0	192.222	0.909	10	30		ACEERN
CC#CCn1nnnc1-c1ccccn1	672360947	486767489	/nfs/dbraw/zinc/76/74/89/486767489.db2.gz	GQJZOZGWPVIKGI-UHFFFAOYSA-N	0	0	199.217	0.758	10	30		ACEERN
CC#CCCN(C)Cc1nncn1C	672574984	486769154	/nfs/dbraw/zinc/76/91/54/486769154.db2.gz	FNYNFINPBCITSA-UHFFFAOYSA-N	0	0	192.266	0.660	10	30		ACEERN
C=CCN(C)C(=O)Cc1cncn1C	673093048	486772840	/nfs/dbraw/zinc/77/28/40/486772840.db2.gz	DJFCSORSRWHRQM-UHFFFAOYSA-N	0	0	193.250	0.607	10	30		ACEERN
C=CC[C@@H](C)NC(=O)Cn1ccnc1	673674285	486775131	/nfs/dbraw/zinc/77/51/31/486775131.db2.gz	KLJACRWUYRRHKI-SECBINFHSA-N	0	0	193.250	0.964	10	30		ACEERN
C=CC[C@H](C)NC(=O)Cn1ccnc1	673674286	486775469	/nfs/dbraw/zinc/77/54/69/486775469.db2.gz	KLJACRWUYRRHKI-VIFPVBQESA-N	0	0	193.250	0.964	10	30		ACEERN
CC#CCN(C)Cc1nc[nH]n1	673714617	486776437	/nfs/dbraw/zinc/77/64/37/486776437.db2.gz	DDSSMILWJGXHBG-UHFFFAOYSA-N	0	0	164.212	0.260	10	30		ACEERN
C=CCCN1CCN(C2CC2)C(=O)C1	674008985	486785987	/nfs/dbraw/zinc/78/59/87/486785987.db2.gz	UFMRBAHSTWORFR-UHFFFAOYSA-N	0	0	194.278	0.869	10	30		ACEERN
C=CCN(CC=C)Cc1ncnn1C	674250581	486790246	/nfs/dbraw/zinc/79/02/46/486790246.db2.gz	BYMOYSPNLNGWSX-UHFFFAOYSA-N	0	0	192.266	0.989	10	30		ACEERN
CC#CC[N@H+](C)C[C@H](O)C1CC1	674314727	486793782	/nfs/dbraw/zinc/79/37/82/486793782.db2.gz	PBWVRHAVZCLERG-JTQLQIEISA-N	0	0	167.252	0.712	10	30		ACEERN
CC#CC[N@H+](C)C[C@@H](O)C1CC1	674314729	486793964	/nfs/dbraw/zinc/79/39/64/486793964.db2.gz	PBWVRHAVZCLERG-SNVBAGLBSA-N	0	0	167.252	0.712	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCC[C@H](O)C1	77103108	486802173	/nfs/dbraw/zinc/80/21/73/486802173.db2.gz	CAFAUKWBSHQILS-IUCAKERBSA-N	0	0	198.266	0.775	10	30		ACEERN
C=CCNC(=O)N(C)C[C@@H](O)C1CC1	674408265	486796624	/nfs/dbraw/zinc/79/66/24/486796624.db2.gz	DCDDKQZNXDRNDW-SECBINFHSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N(C)C[C@H](O)C1CC1	674408266	486797032	/nfs/dbraw/zinc/79/70/32/486797032.db2.gz	DCDDKQZNXDRNDW-VIFPVBQESA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCC[C@@H](O)C1	77103110	486801895	/nfs/dbraw/zinc/80/18/95/486801895.db2.gz	CAFAUKWBSHQILS-DTWKUNHWSA-N	0	0	198.266	0.775	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCC[C@@H](O)C1	77103109	486802169	/nfs/dbraw/zinc/80/21/69/486802169.db2.gz	CAFAUKWBSHQILS-RKDXNWHRSA-N	0	0	198.266	0.775	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCC[C@H](O)C1	77103107	486802340	/nfs/dbraw/zinc/80/23/40/486802340.db2.gz	CAFAUKWBSHQILS-BDAKNGLRSA-N	0	0	198.266	0.775	10	30		ACEERN
C=CCOCC(=O)N1CC[C@H](OC)C1	674524261	486805863	/nfs/dbraw/zinc/80/58/63/486805863.db2.gz	AOJJUGAVNBMMEJ-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCN(C)Cc1nnc2n1CCC2	674754133	486810415	/nfs/dbraw/zinc/81/04/15/486810415.db2.gz	BIBZCMRSWAOELT-UHFFFAOYSA-N	0	0	192.266	0.842	10	30		ACEERN
C=C[C@H](C)NC(=O)NCC1(C)COC1	674933945	486823812	/nfs/dbraw/zinc/82/38/12/486823812.db2.gz	MRUUIBICSXVLGO-QMMMGPOBSA-N	0	0	198.266	0.897	10	30		ACEERN
C=C[C@H](C)NC(=O)CNC(=O)CCC	674952041	486823819	/nfs/dbraw/zinc/82/38/19/486823819.db2.gz	QAHZDGKRTFUULA-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
C=C[C@@H](C)NC(=O)CNC(=O)CCC	674952040	486823825	/nfs/dbraw/zinc/82/38/25/486823825.db2.gz	QAHZDGKRTFUULA-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=C[C@@H](C)NC(=O)NCC1(C)COC1	674933944	486823886	/nfs/dbraw/zinc/82/38/86/486823886.db2.gz	MRUUIBICSXVLGO-MRVPVSSYSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCCCn1nc(COC)oc1=O	675300712	486833675	/nfs/dbraw/zinc/83/36/75/486833675.db2.gz	HDQLENLWSCCQOS-UHFFFAOYSA-N	0	0	198.222	0.949	10	30		ACEERN
C=CCNCc1ncnn1CC	83977230	486850857	/nfs/dbraw/zinc/85/08/57/486850857.db2.gz	GFHZMTVXAINUES-UHFFFAOYSA-N	0	0	166.228	0.574	10	30		ACEERN
C=CCCC(=O)NCC1CC(O)C1	84447478	486862397	/nfs/dbraw/zinc/86/23/97/486862397.db2.gz	WGZNARJOMJDIFQ-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCCN(C)C(=O)c1cn(C)nn1	676685709	486866337	/nfs/dbraw/zinc/86/63/37/486866337.db2.gz	ATJUEEKEFMVKDP-UHFFFAOYSA-N	0	0	194.238	0.463	10	30		ACEERN
O=C1C=C(N2CCOCC2)SC1	85367543	486868281	/nfs/dbraw/zinc/86/82/81/486868281.db2.gz	GPMWQUUSQORNTN-UHFFFAOYSA-N	0	0	185.248	0.476	10	30		ACEERN
CCC#C[C@@H](C)N(C)CC(=O)N(C)C	677047635	486875647	/nfs/dbraw/zinc/87/56/47/486875647.db2.gz	DJQCHVSEFDFYSC-SNVBAGLBSA-N	0	0	196.294	0.808	10	30		ACEERN
CCC#C[C@H](C)N(C)CC(=O)N(C)C	677047634	486876063	/nfs/dbraw/zinc/87/60/63/486876063.db2.gz	DJQCHVSEFDFYSC-JTQLQIEISA-N	0	0	196.294	0.808	10	30		ACEERN
C=CCN(CC=C)Cc1cn(C)nn1	677760602	486897458	/nfs/dbraw/zinc/89/74/58/486897458.db2.gz	FWFWRIUKBURJGR-UHFFFAOYSA-N	0	0	192.266	0.989	10	30		ACEERN
C=CCN(CC)Cc1cn(C)nn1	677763429	486898824	/nfs/dbraw/zinc/89/88/24/486898824.db2.gz	CJDPOCDSZSDYDT-UHFFFAOYSA-N	0	0	180.255	0.823	10	30		ACEERN
C=CCCC(=O)Cn1cnccc1=O	677805803	486899718	/nfs/dbraw/zinc/89/97/18/486899718.db2.gz	HBSUBAIBVMGMDY-UHFFFAOYSA-N	0	0	192.218	0.779	10	30		ACEERN
COCC#CCn1nc(C)nc1C	677806403	486899749	/nfs/dbraw/zinc/89/97/49/486899749.db2.gz	BNMUBRPZBYUSJM-UHFFFAOYSA-N	0	0	179.223	0.545	10	30		ACEERN
CC#CCNC(=O)NCC1(C)COC1	677808501	486899872	/nfs/dbraw/zinc/89/98/72/486899872.db2.gz	GQTLSUKWXDONAA-UHFFFAOYSA-N	0	0	196.250	0.345	10	30		ACEERN
CC#CCNC(=O)CCOCC1CC1	677813841	486900216	/nfs/dbraw/zinc/90/02/16/486900216.db2.gz	VMFSLZMNDPBWOU-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CCNC(=O)COCCOCC	677813850	486900223	/nfs/dbraw/zinc/90/02/23/486900223.db2.gz	WQWIXZXYHSZLOJ-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
CC#CCNC(=O)c1c[nH]nc1CC	677813831	486900323	/nfs/dbraw/zinc/90/03/23/486900323.db2.gz	UXNLANAEPKEUSD-UHFFFAOYSA-N	0	0	191.234	0.725	10	30		ACEERN
CC#CCNC(=O)CNC(=O)CCC	677813211	486900556	/nfs/dbraw/zinc/90/05/56/486900556.db2.gz	JKBTZVCHJUSHGF-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
COCC#CCN(C)Cc1cc[nH]n1	677818148	486902005	/nfs/dbraw/zinc/90/20/05/486902005.db2.gz	VOXUUOCXXIXUBY-UHFFFAOYSA-N	0	0	193.250	0.491	10	30		ACEERN
C=CCNC(=O)CCCOC	88242855	486911403	/nfs/dbraw/zinc/91/14/03/486911403.db2.gz	CSMDKTZEMOBPPW-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CCCOCC(=O)NC1(CO)CC1	678090130	486916445	/nfs/dbraw/zinc/91/64/45/486916445.db2.gz	QBCIDIVXMDLVML-UHFFFAOYSA-N	0	0	199.250	0.220	10	30		ACEERN
C=CCN(CC=C)Cc1cnnn1C	678120287	486918193	/nfs/dbraw/zinc/91/81/93/486918193.db2.gz	FHBKTZQWZOZTKE-UHFFFAOYSA-N	0	0	192.266	0.989	10	30		ACEERN
C=CCNC(=O)NC[C@@H](CO)CC=C	678714748	486943115	/nfs/dbraw/zinc/94/31/15/486943115.db2.gz	NMMKDTNFSPCWFG-VIFPVBQESA-N	0	0	198.266	0.656	10	30		ACEERN
C=C(C)CNS(C)(=O)=O	122654186	486935425	/nfs/dbraw/zinc/93/54/25/486935425.db2.gz	CUHSXIFGXZKJSC-UHFFFAOYSA-N	0	0	149.215	0.112	10	30		ACEERN
C=CCN(CC(=O)N1CCC1)C1CC1	678537081	486939152	/nfs/dbraw/zinc/93/91/52/486939152.db2.gz	ASWIKYAMIDGIMY-UHFFFAOYSA-N	0	0	194.278	0.869	10	30		ACEERN
C=CCN(Cc1cn(C)nn1)C1CC1	678537106	486939326	/nfs/dbraw/zinc/93/93/26/486939326.db2.gz	FQFFFPKYWDUJKB-UHFFFAOYSA-N	0	0	192.266	0.966	10	30		ACEERN
C=C(CC)Cn1nc(COC)oc1=O	678610767	486940954	/nfs/dbraw/zinc/94/09/54/486940954.db2.gz	GAQDSNGPXCQUOH-UHFFFAOYSA-N	0	0	198.222	0.949	10	30		ACEERN
COC(=O)C#Cc1cnccc1C	135333874	486942618	/nfs/dbraw/zinc/94/26/18/486942618.db2.gz	ZWGOWVXYJPPETH-UHFFFAOYSA-N	0	0	175.187	0.915	10	30		ACEERN
C=CCNC(=O)NC[C@H](CO)CC=C	678714747	486943119	/nfs/dbraw/zinc/94/31/19/486943119.db2.gz	NMMKDTNFSPCWFG-SECBINFHSA-N	0	0	198.266	0.656	10	30		ACEERN
COCC#CCn1nnc(C2CC2)n1	678822771	486947061	/nfs/dbraw/zinc/94/70/61/486947061.db2.gz	HFAVHBZUMGKODZ-UHFFFAOYSA-N	0	0	192.222	0.200	10	30		ACEERN
C=CCCC[N@@H+](C)Cc1n[nH]c(=O)[n-]1	678716050	486944767	/nfs/dbraw/zinc/94/47/67/486944767.db2.gz	LHRRRUNXMFEUBH-UHFFFAOYSA-N	0	0	196.254	0.908	10	30		ACEERN
COCC#CCOc1cc(C)n(C)n1	678822310	486946962	/nfs/dbraw/zinc/94/69/62/486946962.db2.gz	AXEBVYTYITYORV-UHFFFAOYSA-N	0	0	194.234	0.757	10	30		ACEERN
C=CCOCC(=O)N1CC(CCO)C1	678867326	486948289	/nfs/dbraw/zinc/94/82/89/486948289.db2.gz	BENBFTLXIOWMKK-UHFFFAOYSA-N	0	0	199.250	0.030	10	30		ACEERN
C=CCCC[C@H](C)NC(=O)CC(N)=O	678894793	486949844	/nfs/dbraw/zinc/94/98/44/486949844.db2.gz	IOWOXRSCEWURPU-QMMMGPOBSA-N	0	0	198.266	0.723	10	30		ACEERN
C=CCCC[C@@H](C)NC(=O)CC(N)=O	678894792	486949986	/nfs/dbraw/zinc/94/99/86/486949986.db2.gz	IOWOXRSCEWURPU-MRVPVSSYSA-N	0	0	198.266	0.723	10	30		ACEERN
C=C(C)CN(C)C(=O)CN(C)C(C)=O	679204429	486953138	/nfs/dbraw/zinc/95/31/38/486953138.db2.gz	FGMCJQZFAQDSHD-UHFFFAOYSA-N	0	0	198.266	0.499	10	30		ACEERN
C=C(C)CN(C)C(=O)Cn1cccn1	679204452	486953402	/nfs/dbraw/zinc/95/34/02/486953402.db2.gz	GULBYARJYXOQBG-UHFFFAOYSA-N	0	0	193.250	0.918	10	30		ACEERN
Cc1ccc(-n2nccn2)c(C#N)n1	147028286	486953623	/nfs/dbraw/zinc/95/36/23/486953623.db2.gz	BOVNDHYHNFCLBH-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
Cc1ccc(-n2ccnn2)c(C#N)n1	147166395	486953695	/nfs/dbraw/zinc/95/36/95/486953695.db2.gz	VEEKPABRLQCAGX-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C=CCCCS(C)(=O)=O	147247157	486954141	/nfs/dbraw/zinc/95/41/41/486954141.db2.gz	BCBZNTBSYXBTOR-UHFFFAOYSA-N	0	0	148.227	0.997	10	30		ACEERN
C=C(C)CN(C)C(=O)Cn1ccnc1	679245138	486955719	/nfs/dbraw/zinc/95/57/19/486955719.db2.gz	JPSUTAWIUYXDOT-UHFFFAOYSA-N	0	0	193.250	0.918	10	30		ACEERN
C=C[C@@H](COCC=O)OC	147911548	486957701	/nfs/dbraw/zinc/95/77/01/486957701.db2.gz	IVFBNTNKZMWOQC-ZETCQYMHSA-N	0	0	144.170	0.403	10	30		ACEERN
C=C[C@H](COCC=O)OC	147911358	486958312	/nfs/dbraw/zinc/95/83/12/486958312.db2.gz	IVFBNTNKZMWOQC-SSDOTTSWSA-N	0	0	144.170	0.403	10	30		ACEERN
CC#CCN(CC)Cc1cn(C)nn1	679833474	486967235	/nfs/dbraw/zinc/96/72/35/486967235.db2.gz	FXAABXPFHMLUFB-UHFFFAOYSA-N	0	0	192.266	0.660	10	30		ACEERN
CC#CCCNC(=O)Cc1ccon1	679403599	486962421	/nfs/dbraw/zinc/96/24/21/486962421.db2.gz	KNFNJFKGWLAHLV-UHFFFAOYSA-N	0	0	192.218	0.747	10	30		ACEERN
C=CCOCCNC(=O)NCC1CC1	679479883	486964039	/nfs/dbraw/zinc/96/40/39/486964039.db2.gz	ODYOMSRPCHYBHR-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C=CCOCCNC(=O)c1ccn[nH]1	679516556	486964323	/nfs/dbraw/zinc/96/43/23/486964323.db2.gz	HXKBCIFIMDPDLK-UHFFFAOYSA-N	0	0	195.222	0.342	10	30		ACEERN
C=CCOCCNC(=O)NCC#CC	679497618	486964303	/nfs/dbraw/zinc/96/43/03/486964303.db2.gz	KZLUUNMKTUZGFB-UHFFFAOYSA-N	0	0	196.250	0.512	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1CCOC1	679493656	486964353	/nfs/dbraw/zinc/96/43/53/486964353.db2.gz	CXCIFTYAQXLBPE-SECBINFHSA-N	0	0	199.250	0.342	10	30		ACEERN
C=CCOCCNC(=O)COCC=C	679516480	486964476	/nfs/dbraw/zinc/96/44/76/486964476.db2.gz	DDWSMMCMCBYYFW-UHFFFAOYSA-N	0	0	199.250	0.508	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1CCCO1	679492620	486964510	/nfs/dbraw/zinc/96/45/10/486964510.db2.gz	OOYVSBFFOKZJKT-VIFPVBQESA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCOCCNC(=O)[C@H]1CCCO1	679492619	486964566	/nfs/dbraw/zinc/96/45/66/486964566.db2.gz	OOYVSBFFOKZJKT-SECBINFHSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCOCCNC(=O)c1cocn1	679519732	486964582	/nfs/dbraw/zinc/96/45/82/486964582.db2.gz	PAIQHRLTOQSRPK-UHFFFAOYSA-N	0	0	196.206	0.607	10	30		ACEERN
C=CCOCCNC(=O)[C@H]1CCOC1	679493657	486964762	/nfs/dbraw/zinc/96/47/62/486964762.db2.gz	CXCIFTYAQXLBPE-VIFPVBQESA-N	0	0	199.250	0.342	10	30		ACEERN
C=CCOCCNC(=O)c1ccon1	679516602	486964993	/nfs/dbraw/zinc/96/49/93/486964993.db2.gz	JTMITOHLAUTPMP-UHFFFAOYSA-N	0	0	196.206	0.607	10	30		ACEERN
C=CCOCCNC(=O)N1CC[C@H]1C	679629370	486965413	/nfs/dbraw/zinc/96/54/13/486965413.db2.gz	DJARKYCDBXLKLM-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCOCCNC(=O)c1ccc[nH]1	679578252	486965333	/nfs/dbraw/zinc/96/53/33/486965333.db2.gz	BMRGIWRKDAEMRY-UHFFFAOYSA-N	0	0	194.234	0.947	10	30		ACEERN
C=CCOCCNC(=O)c1cnco1	679585805	486965422	/nfs/dbraw/zinc/96/54/22/486965422.db2.gz	FSJCEFCMOVQPOB-UHFFFAOYSA-N	0	0	196.206	0.607	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	679571952	486965440	/nfs/dbraw/zinc/96/54/40/486965440.db2.gz	LKNXABMPFMXTNG-AEJSXWLSSA-N	0	0	193.246	0.551	10	30		ACEERN
C=CCOCCNC(=O)C1CC(=O)C1	679578507	486965465	/nfs/dbraw/zinc/96/54/65/486965465.db2.gz	KPZLBGYGJROICA-UHFFFAOYSA-N	0	0	197.234	0.284	10	30		ACEERN
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C=C(C)CN1CCOC[C@@H]1CO	159262986	486971746	/nfs/dbraw/zinc/97/17/46/486971746.db2.gz	MPRBSDSHVWTIJN-VIFPVBQESA-N	0	0	171.240	0.256	10	30		ACEERN
C=C(CC)CN1CCOC[C@@H]1CO	159286328	486973548	/nfs/dbraw/zinc/97/35/48/486973548.db2.gz	MDJZLPQYZSDVPT-JTQLQIEISA-N	0	0	185.267	0.646	10	30		ACEERN
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C=CCCC(=O)NCc1cn(C)nn1	679984626	486976926	/nfs/dbraw/zinc/97/69/26/486976926.db2.gz	CVKJIWYRDWOBIM-UHFFFAOYSA-N	0	0	194.238	0.398	10	30		ACEERN
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C=CCNC(=O)NCC1(CO)CCC1	680018018	486979138	/nfs/dbraw/zinc/97/91/38/486979138.db2.gz	CWOGCEHZADMWCL-UHFFFAOYSA-N	0	0	198.266	0.634	10	30		ACEERN
C=CCNC(=O)NCC[C@@H]1CCOC1	680019074	486979244	/nfs/dbraw/zinc/97/92/44/486979244.db2.gz	TYXXEWCQVFRVML-SECBINFHSA-N	0	0	198.266	0.898	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NCC1CC1	680380296	486983665	/nfs/dbraw/zinc/98/36/65/486983665.db2.gz	TVJJGMPGOSQZJN-VIFPVBQESA-N	0	0	198.266	0.633	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NCC1CC1	680380295	486984027	/nfs/dbraw/zinc/98/40/27/486984027.db2.gz	TVJJGMPGOSQZJN-SECBINFHSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1cocn1	680462987	486985929	/nfs/dbraw/zinc/98/59/29/486985929.db2.gz	AADCGQOUYPCRPI-SSDOTTSWSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1cc[nH]c1	680463074	486985942	/nfs/dbraw/zinc/98/59/42/486985942.db2.gz	DRQFUEAYJRQJRE-SECBINFHSA-N	0	0	194.234	0.682	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1CC(=O)C1	680464256	486985959	/nfs/dbraw/zinc/98/59/59/486985959.db2.gz	ZATHEDYAHDZHIR-MRVPVSSYSA-N	0	0	197.234	0.019	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1(C)COC1	680463257	486986025	/nfs/dbraw/zinc/98/60/25/486986025.db2.gz	ILMNJJSSYLEHQU-MRVPVSSYSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1cnco1	680463344	486986069	/nfs/dbraw/zinc/98/60/69/486986069.db2.gz	MFPFBSOPEYXJRL-SSDOTTSWSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1cnco1	680463345	486986078	/nfs/dbraw/zinc/98/60/78/486986078.db2.gz	MFPFBSOPEYXJRL-ZETCQYMHSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1cocn1	680462988	486986247	/nfs/dbraw/zinc/98/62/47/486986247.db2.gz	AADCGQOUYPCRPI-ZETCQYMHSA-N	0	0	196.206	0.341	10	30		ACEERN
C=CCOCC(=O)N[C@H](CO)CC=C	680463260	486986257	/nfs/dbraw/zinc/98/62/57/486986257.db2.gz	ILUKNFDMXCGAHB-VIFPVBQESA-N	0	0	199.250	0.242	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1(C)COC1	680463258	486986279	/nfs/dbraw/zinc/98/62/79/486986279.db2.gz	ILMNJJSSYLEHQU-QMMMGPOBSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCOCC(=O)N[C@@H](CO)CC=C	680463259	486986295	/nfs/dbraw/zinc/98/62/95/486986295.db2.gz	ILUKNFDMXCGAHB-SECBINFHSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1CC(=O)C1	680464261	486986309	/nfs/dbraw/zinc/98/63/09/486986309.db2.gz	ZATHEDYAHDZHIR-QMMMGPOBSA-N	0	0	197.234	0.019	10	30		ACEERN
C=CCCNS(=O)(=O)CCC	164002452	486986755	/nfs/dbraw/zinc/98/67/55/486986755.db2.gz	HDMCDJJCUAFVNP-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C=CCN(Cc1cnnn1C)C1CC1	680481294	486987407	/nfs/dbraw/zinc/98/74/07/486987407.db2.gz	CXHWCVKWUDISJT-UHFFFAOYSA-N	0	0	192.266	0.966	10	30		ACEERN
C=CCNC(=O)N(C)CC1(O)CCC1	680526855	486988201	/nfs/dbraw/zinc/98/82/01/486988201.db2.gz	FLZFMIFSAAIQPI-UHFFFAOYSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCCCS(=O)(=O)NC	165307345	486990690	/nfs/dbraw/zinc/99/06/90/486990690.db2.gz	HXMUPFMBZBOIPZ-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
C=C[C@H](C)NC(=O)COC1(C)C[NH2+]C1	165845923	486994164	/nfs/dbraw/zinc/99/41/64/486994164.db2.gz	XTETZRXVDQOGOY-QMMMGPOBSA-N	0	0	198.266	0.056	10	30		ACEERN
C=C[C@@H](C)NC(=O)COC1(C)C[NH2+]C1	165846040	486994450	/nfs/dbraw/zinc/99/44/50/486994450.db2.gz	XTETZRXVDQOGOY-MRVPVSSYSA-N	0	0	198.266	0.056	10	30		ACEERN
CC#CCCn1nc(COC)oc1=O	680883256	486997766	/nfs/dbraw/zinc/99/77/66/486997766.db2.gz	DVGXJMMJUIVXJK-UHFFFAOYSA-N	0	0	196.206	0.396	10	30		ACEERN
C=CCC[C@@H](O)CN1CC(=O)N(C)C1	680888263	486999691	/nfs/dbraw/zinc/99/96/91/486999691.db2.gz	VJXHYLMRTCKBFI-SECBINFHSA-N	0	0	198.266	0.045	10	30		ACEERN
C=CCC[C@H](O)CN1CC(=O)N(C)C1	680888264	486999976	/nfs/dbraw/zinc/99/99/76/486999976.db2.gz	VJXHYLMRTCKBFI-VIFPVBQESA-N	0	0	198.266	0.045	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N[C@@H](C)C(N)=O	680992021	487002097	/nfs/dbraw/zinc/00/20/97/487002097.db2.gz	BLZOFKAZDCJFMO-SFYZADRCSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N[C@H](C)C(N)=O	680992019	487002350	/nfs/dbraw/zinc/00/23/50/487002350.db2.gz	BLZOFKAZDCJFMO-JGVFFNPUSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N[C@H](C)C(N)=O	680992015	487002438	/nfs/dbraw/zinc/00/24/38/487002438.db2.gz	BLZOFKAZDCJFMO-HTQZYQBOSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NCCC(N)=O	680995737	487002644	/nfs/dbraw/zinc/00/26/44/487002644.db2.gz	GDKZBQXJCHLQII-MRVPVSSYSA-N	0	0	198.266	0.580	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NCCC(N)=O	680995738	487002854	/nfs/dbraw/zinc/00/28/54/487002854.db2.gz	GDKZBQXJCHLQII-QMMMGPOBSA-N	0	0	198.266	0.580	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N[C@@H](C)C(N)=O	680992025	487002998	/nfs/dbraw/zinc/00/29/98/487002998.db2.gz	BLZOFKAZDCJFMO-YUMQZZPRSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NCC(=O)NC	680992802	487003048	/nfs/dbraw/zinc/00/30/48/487003048.db2.gz	RBMBRXIGZSUIES-MRVPVSSYSA-N	0	0	198.266	0.451	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N(C)CC(N)=O	680996194	487003068	/nfs/dbraw/zinc/00/30/68/487003068.db2.gz	RYBOFLJIWMRRJS-QMMMGPOBSA-N	0	0	198.266	0.532	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N(C)CC(N)=O	680996193	487003184	/nfs/dbraw/zinc/00/31/84/487003184.db2.gz	RYBOFLJIWMRRJS-MRVPVSSYSA-N	0	0	198.266	0.532	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NCC(=O)NC	680992803	487003218	/nfs/dbraw/zinc/00/32/18/487003218.db2.gz	RBMBRXIGZSUIES-QMMMGPOBSA-N	0	0	198.266	0.451	10	30		ACEERN
C=CCCNC(=O)[C@@H](C)[NH2+]C	168793063	487003980	/nfs/dbraw/zinc/00/39/80/487003980.db2.gz	XAZMSQONNKSSRY-SSDOTTSWSA-N	0	0	156.229	0.287	10	30		ACEERN
C=CCCNS(=O)(=O)CC1CC1	168663583	487004273	/nfs/dbraw/zinc/00/42/73/487004273.db2.gz	NGBPPSQEXHQLDE-UHFFFAOYSA-N	0	0	189.280	0.892	10	30		ACEERN
C=CCCNS(=O)(=O)CC	168663863	487004328	/nfs/dbraw/zinc/00/43/28/487004328.db2.gz	FGMPXVNKIYFBPZ-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
C=CCCNC(=O)C1([NH3+])CCOCC1	168795861	487004404	/nfs/dbraw/zinc/00/44/04/487004404.db2.gz	AMUSIPYTFSIWCE-UHFFFAOYSA-N	0	0	198.266	0.187	10	30		ACEERN
CC#CCCCC(=O)NC1(CO)CC1	681059002	487007594	/nfs/dbraw/zinc/00/75/94/487007594.db2.gz	UTBOCHQSRQRIMB-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C=CC[C@@H](CO)CNC(=O)[C@H]1C[C@@H]1C	681120097	487010669	/nfs/dbraw/zinc/01/06/69/487010669.db2.gz	JNYPWPRBFNKGJT-AEJSXWLSSA-N	0	0	197.278	0.943	10	30		ACEERN
C/C=C/COCC#CC(=O)OC	196503285	487011327	/nfs/dbraw/zinc/01/13/27/487011327.db2.gz	IJRVTHREOSFCCW-ONEGZZNKSA-N	0	0	168.192	0.756	10	30		ACEERN
C=CCCCCNC(=O)CNC(N)=O	681156463	487011335	/nfs/dbraw/zinc/01/13/35/487011335.db2.gz	FKBFTWWGBUKQLO-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
CC#CCSCC(=O)OC	196721222	487012592	/nfs/dbraw/zinc/01/25/92/487012592.db2.gz	HYIRAEUCJHSOPB-UHFFFAOYSA-N	0	0	158.222	0.916	10	30		ACEERN
CCC[C@H]1O[C@H]1COS(C)(=O)=O	197324769	487013441	/nfs/dbraw/zinc/01/34/41/487013441.db2.gz	ZTLOPKCSMIYEOD-RQJHMYQMSA-N	0	0	194.252	0.530	10	30		ACEERN
CCC[C@H]1O[C@@H]1COS(C)(=O)=O	197324784	487013487	/nfs/dbraw/zinc/01/34/87/487013487.db2.gz	ZTLOPKCSMIYEOD-RNFRBKRXSA-N	0	0	194.252	0.530	10	30		ACEERN
CCC[C@@H]1O[C@@H]1COS(C)(=O)=O	197324802	487013495	/nfs/dbraw/zinc/01/34/95/487013495.db2.gz	ZTLOPKCSMIYEOD-NKWVEPMBSA-N	0	0	194.252	0.530	10	30		ACEERN
C=CCN(CC=C)C(=O)CC(=O)NC	681221679	487014541	/nfs/dbraw/zinc/01/45/41/487014541.db2.gz	FUGWPADLJRWYLP-UHFFFAOYSA-N	0	0	196.250	0.323	10	30		ACEERN
C=CCNC(=O)CCc1ccnn1C	681221924	487014548	/nfs/dbraw/zinc/01/45/48/487014548.db2.gz	CYKUTCNNOFTMAW-UHFFFAOYSA-N	0	0	193.250	0.655	10	30		ACEERN
C#CC1(O)CCN(C(=O)OCC)CC1	199128022	487015168	/nfs/dbraw/zinc/01/51/68/487015168.db2.gz	OQLGZBQOUVDRPZ-UHFFFAOYSA-N	0	0	197.234	0.603	10	30		ACEERN
C=C(C)CN(CC)C(=O)CC(=O)NC	681236919	487015773	/nfs/dbraw/zinc/01/57/73/487015773.db2.gz	XZJLLDQVKAYPCG-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
C=CCCCN(C)C(=O)CC(=O)NC	681284822	487017605	/nfs/dbraw/zinc/01/76/05/487017605.db2.gz	XJIWYEARULKEKL-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
C=CCN(C(=O)CC(=O)NC)C1CC1	681332531	487018405	/nfs/dbraw/zinc/01/84/05/487018405.db2.gz	BWQYYYLHQPQCDM-UHFFFAOYSA-N	0	0	196.250	0.300	10	30		ACEERN
CC#CCCCC(=O)N1CC(CO)C1	681350410	487019021	/nfs/dbraw/zinc/01/90/21/487019021.db2.gz	PPCJUGRBLCDSEG-UHFFFAOYSA-N	0	0	195.262	0.631	10	30		ACEERN
C=CCOCCNC(=O)C1(O)CCC1	681340052	487019233	/nfs/dbraw/zinc/01/92/33/487019233.db2.gz	YMQGBGDZYVAFCL-UHFFFAOYSA-N	0	0	199.250	0.220	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1noc(CC)n1	681372442	487019866	/nfs/dbraw/zinc/01/98/66/487019866.db2.gz	MIWWYNJGOKLUCL-ZCFIWIBFSA-N	0	0	195.222	0.936	10	30		ACEERN
C=CCCCCNC(=O)CC(=O)NC	681356557	487019358	/nfs/dbraw/zinc/01/93/58/487019358.db2.gz	DQHXUHNTKNWBCH-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C#CCOC/C=C/COCC#C	205024747	487019844	/nfs/dbraw/zinc/01/98/44/487019844.db2.gz	JSDKXFJLIMCEKT-AATRIKPKSA-N	0	0	164.204	0.842	10	30		ACEERN
C=C(C)CCn1nc(COC)oc1=O	681371001	487020008	/nfs/dbraw/zinc/02/00/08/487020008.db2.gz	BPRPMLYBJJXGLJ-UHFFFAOYSA-N	0	0	198.222	0.949	10	30		ACEERN
CC#CCNC(=O)c1noc(CC)n1	681374485	487020026	/nfs/dbraw/zinc/02/00/26/487020026.db2.gz	PSKVEBGJOIKKRT-UHFFFAOYSA-N	0	0	193.206	0.385	10	30		ACEERN
C=C[C@H](C)NC(=O)c1noc(CC)n1	681372439	487020125	/nfs/dbraw/zinc/02/01/25/487020125.db2.gz	MIWWYNJGOKLUCL-LURJTMIESA-N	0	0	195.222	0.936	10	30		ACEERN
C=CC[N@@H+]1C[C@H](OC)C[C@H]1CO	208791543	487021011	/nfs/dbraw/zinc/02/10/11/487021011.db2.gz	YUYFHBUZXGZPSA-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
C=CC[N@@H+]1C[C@@H](OC)C[C@H]1CO	208791574	487021399	/nfs/dbraw/zinc/02/13/99/487021399.db2.gz	YUYFHBUZXGZPSA-IUCAKERBSA-N	0	0	171.240	0.254	10	30		ACEERN
C=CC[C@@H](CO)NC(C)=O	209595659	487021435	/nfs/dbraw/zinc/02/14/35/487021435.db2.gz	ZPJDELXKJYBZJC-ZETCQYMHSA-N	0	0	143.186	0.060	10	30		ACEERN
CCOc1cnnc(C#N)c1	211567141	487022612	/nfs/dbraw/zinc/02/26/12/487022612.db2.gz	JITVFTSFGSVQQR-UHFFFAOYSA-N	0	0	149.153	0.747	10	30		ACEERN
C=CCNC(=O)c1coc(COC)n1	681468693	487023699	/nfs/dbraw/zinc/02/36/99/487023699.db2.gz	FGOYKEIMHNYHCY-UHFFFAOYSA-N	0	0	196.206	0.737	10	30		ACEERN
C=CCN1CCO[C@@H](C(=O)C2CC2)C1	681485535	487025282	/nfs/dbraw/zinc/02/52/82/487025282.db2.gz	RVFYLFWRUAEUFZ-SNVBAGLBSA-N	0	0	195.262	0.852	10	30		ACEERN
N#CCN1CCO[C@@H](C(=O)C2CC2)C1	681484800	487025396	/nfs/dbraw/zinc/02/53/96/487025396.db2.gz	MAVYVXOLBKICIW-SECBINFHSA-N	0	0	194.234	0.190	10	30		ACEERN
C=CCN1CCO[C@H](C(=O)C2CC2)C1	681485534	487025566	/nfs/dbraw/zinc/02/55/66/487025566.db2.gz	RVFYLFWRUAEUFZ-JTQLQIEISA-N	0	0	195.262	0.852	10	30		ACEERN
N#CCN1CCO[C@H](C(=O)C2CC2)C1	681484801	487025697	/nfs/dbraw/zinc/02/56/97/487025697.db2.gz	MAVYVXOLBKICIW-VIFPVBQESA-N	0	0	194.234	0.190	10	30		ACEERN
CC#CCCNC(=O)NCC[C@@H](C)O	681538352	487025821	/nfs/dbraw/zinc/02/58/21/487025821.db2.gz	KGAYPWAPCSADAU-SECBINFHSA-N	0	0	198.266	0.470	10	30		ACEERN
CCOCC(=O)Cn1ccnc1C#N	681593789	487027730	/nfs/dbraw/zinc/02/77/30/487027730.db2.gz	YXBZASRESXZQQM-UHFFFAOYSA-N	0	0	193.206	0.360	10	30		ACEERN
CC#CCNC(=O)N[C@@H](C)COCC	681655830	487028159	/nfs/dbraw/zinc/02/81/59/487028159.db2.gz	BULCZKXKVLWSHX-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C=CCN(C)C(=O)NCC1(C)COC1	681649427	487028654	/nfs/dbraw/zinc/02/86/54/487028654.db2.gz	LPGUKHFXPNRSTP-UHFFFAOYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=CCN(C)c1nccn2nnnc12	681670446	487029075	/nfs/dbraw/zinc/02/90/75/487029075.db2.gz	BCDMSWHSTQIZJB-UHFFFAOYSA-N	0	0	190.210	0.142	10	30		ACEERN
C=C(C)CNC(=O)NCC1(C)COC1	681660115	487029139	/nfs/dbraw/zinc/02/91/39/487029139.db2.gz	MMKKWYYXHBKXTF-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](C)n1cncn1	681674223	487029241	/nfs/dbraw/zinc/02/92/41/487029241.db2.gz	HVZUZHKPDAZVLB-MRVPVSSYSA-N	0	0	194.238	0.484	10	30		ACEERN
C=CCN(C)C(=O)[C@H](C)n1cncn1	681674224	487029282	/nfs/dbraw/zinc/02/92/82/487029282.db2.gz	HVZUZHKPDAZVLB-QMMMGPOBSA-N	0	0	194.238	0.484	10	30		ACEERN
C=CCN(C)c1nccn2cnnc12	681670444	487029432	/nfs/dbraw/zinc/02/94/32/487029432.db2.gz	AYYMQCOYKXSSMW-UHFFFAOYSA-N	0	0	189.222	0.747	10	30		ACEERN
C=C(C)CNC(=O)CNC(=O)CCC	681675120	487031405	/nfs/dbraw/zinc/03/14/05/487031405.db2.gz	URUZIADJSLYXLP-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C=CCN(C)CC(=O)N(C)CC1CC1	681696776	487032029	/nfs/dbraw/zinc/03/20/29/487032029.db2.gz	PUQFZWRHBGVIEE-UHFFFAOYSA-N	0	0	196.294	0.973	10	30		ACEERN
C=CCN(C)Cc1noc(COC)n1	681696503	487032265	/nfs/dbraw/zinc/03/22/65/487032265.db2.gz	CLEGBCNQFZXIPY-UHFFFAOYSA-N	0	0	197.238	0.834	10	30		ACEERN
C=CCN1CCN(CC(C)C)C(=O)C1	681707352	487033507	/nfs/dbraw/zinc/03/35/07/487033507.db2.gz	BROQQKKQDDPVJK-UHFFFAOYSA-N	0	0	196.294	0.973	10	30		ACEERN
C=CCN(C)C(=O)c1noc(CC)n1	681707127	487033942	/nfs/dbraw/zinc/03/39/42/487033942.db2.gz	XLAGBOIZOYAADK-UHFFFAOYSA-N	0	0	195.222	0.890	10	30		ACEERN
C=C(C)CNC(=O)c1noc(CC)n1	681706708	487034128	/nfs/dbraw/zinc/03/41/28/487034128.db2.gz	KPFXWLDGZCGDKJ-UHFFFAOYSA-N	0	0	195.222	0.938	10	30		ACEERN
C=CCN(C)C(=O)CCn1cccn1	681743256	487036483	/nfs/dbraw/zinc/03/64/83/487036483.db2.gz	HZUDZMJJVUOYLD-UHFFFAOYSA-N	0	0	193.250	0.918	10	30		ACEERN
C=CCN(C)C(=O)CCn1cncn1	681743228	487036771	/nfs/dbraw/zinc/03/67/71/487036771.db2.gz	GJLZONMKUSSQDK-UHFFFAOYSA-N	0	0	194.238	0.313	10	30		ACEERN
C=CCN(C)C(=O)CNC(=O)CCC	681743913	487037251	/nfs/dbraw/zinc/03/72/51/487037251.db2.gz	XYUBOIZXOTYNMY-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
C=CCN(C)C(=O)CCCCC(N)=O	681808632	487039373	/nfs/dbraw/zinc/03/93/73/487039373.db2.gz	JOQFSNCALKFACG-UHFFFAOYSA-N	0	0	198.266	0.677	10	30		ACEERN
C=C[C@H](C)NC(=O)CCCCC(N)=O	681807633	487039388	/nfs/dbraw/zinc/03/93/88/487039388.db2.gz	RGRPIAJPHHGRSE-QMMMGPOBSA-N	0	0	198.266	0.723	10	30		ACEERN
C=C[C@@H](C)NC(=O)CCCCC(N)=O	681807631	487039581	/nfs/dbraw/zinc/03/95/81/487039581.db2.gz	RGRPIAJPHHGRSE-MRVPVSSYSA-N	0	0	198.266	0.723	10	30		ACEERN
C=C(C)CNC(=O)CCCCC(N)=O	681808701	487039593	/nfs/dbraw/zinc/03/95/93/487039593.db2.gz	MMJUSSLFZNIPNX-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
CC#CCNC(=O)CCCCC(N)=O	681808686	487039921	/nfs/dbraw/zinc/03/99/21/487039921.db2.gz	LUIHCYXSMWOURU-UHFFFAOYSA-N	0	0	196.250	0.172	10	30		ACEERN
CC#CCN1C[C@H](C)O[C@H](COC)C1	682221263	487051928	/nfs/dbraw/zinc/05/19/28/487051928.db2.gz	CBQLROSWDMKHHG-QWRGUYRKSA-N	0	0	197.278	0.745	10	30		ACEERN
CC#CCN1C[C@H](C)O[C@@H](COC)C1	682221264	487052097	/nfs/dbraw/zinc/05/20/97/487052097.db2.gz	CBQLROSWDMKHHG-WDEREUQCSA-N	0	0	197.278	0.745	10	30		ACEERN
CC#CCN1C[C@@H](COC)O[C@H](C)C1	682221262	487052442	/nfs/dbraw/zinc/05/24/42/487052442.db2.gz	CBQLROSWDMKHHG-MNOVXSKESA-N	0	0	197.278	0.745	10	30		ACEERN
CC#CCN1C[C@@H](C)O[C@@H](COC)C1	682221261	487052534	/nfs/dbraw/zinc/05/25/34/487052534.db2.gz	CBQLROSWDMKHHG-GHMZBOCLSA-N	0	0	197.278	0.745	10	30		ACEERN
CC#CCNC(=O)N[C@@H](C)[C@H](C)OC	682419057	487055789	/nfs/dbraw/zinc/05/57/89/487055789.db2.gz	KORCUSJJMQTUEB-IUCAKERBSA-N	0	0	198.266	0.732	10	30		ACEERN
CC#CCNC(=O)N[C@@H](C)[C@@H](C)OC	682419056	487055974	/nfs/dbraw/zinc/05/59/74/487055974.db2.gz	KORCUSJJMQTUEB-DTWKUNHWSA-N	0	0	198.266	0.732	10	30		ACEERN
C=CCCN(C)C(=O)Cn1cncn1	682427223	487056845	/nfs/dbraw/zinc/05/68/45/487056845.db2.gz	HSSYKPKDLIUHJR-UHFFFAOYSA-N	0	0	194.238	0.313	10	30		ACEERN
C=CCCN(C)C(=O)Cn1cccn1	682427022	487057044	/nfs/dbraw/zinc/05/70/44/487057044.db2.gz	BYBTXTMFBCWUSP-UHFFFAOYSA-N	0	0	193.250	0.918	10	30		ACEERN
C=CCCC(=O)N1CC(NC(C)=O)C1	682430253	487057357	/nfs/dbraw/zinc/05/73/57/487057357.db2.gz	ILHGLMFDYZONME-UHFFFAOYSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CCCN(C)Cc1cn(C)nn1	682434963	487058292	/nfs/dbraw/zinc/05/82/92/487058292.db2.gz	FZLSAJITVWPQOS-UHFFFAOYSA-N	0	0	180.255	0.823	10	30		ACEERN
C=CC[C@@H](CO)CNC(=O)[C@@H]1C[C@H]1C	682522133	487062148	/nfs/dbraw/zinc/06/21/48/487062148.db2.gz	JNYPWPRBFNKGJT-OPRDCNLKSA-N	0	0	197.278	0.943	10	30		ACEERN
C=CCCN(C)C(=O)Cn1ccnc1	682544632	487064136	/nfs/dbraw/zinc/06/41/36/487064136.db2.gz	VCBQRDDLXWHORG-UHFFFAOYSA-N	0	0	193.250	0.918	10	30		ACEERN
CC#CCCNC(=O)N1CC(CO)C1	682881312	487073542	/nfs/dbraw/zinc/07/35/42/487073542.db2.gz	OPTIAYIFIWNHIX-UHFFFAOYSA-N	0	0	196.250	0.034	10	30		ACEERN
C=CCCC(=O)N1CC(=O)N(CC)C1	682992806	487076672	/nfs/dbraw/zinc/07/66/72/487076672.db2.gz	IZWAFLJLDBDTSZ-UHFFFAOYSA-N	0	0	196.250	0.601	10	30		ACEERN
C=CCN(CCOC)[C@H]1CCNC1=O	683040676	487077568	/nfs/dbraw/zinc/07/75/68/487077568.db2.gz	FCNMUPUNOMGXKK-VIFPVBQESA-N	0	0	198.266	0.009	10	30		ACEERN
C=CCN(CCOC)[C@@H]1CCNC1=O	683040672	487078074	/nfs/dbraw/zinc/07/80/74/487078074.db2.gz	FCNMUPUNOMGXKK-SECBINFHSA-N	0	0	198.266	0.009	10	30		ACEERN
CCC#C[C@@H](C)N1CC(=O)N(CC)C1	683049535	487079243	/nfs/dbraw/zinc/07/92/43/487079243.db2.gz	SCUPXJNWWKWIPN-SNVBAGLBSA-N	0	0	194.278	0.910	10	30		ACEERN
C=C(C)[C@H](CO)N1CC(=O)N(CC)C1	683051014	487079247	/nfs/dbraw/zinc/07/92/47/487079247.db2.gz	IKODOVYPRDAHRP-VIFPVBQESA-N	0	0	198.266	0.045	10	30		ACEERN
C=C(C)[C@@H](CO)N1CC(=O)N(CC)C1	683051013	487079290	/nfs/dbraw/zinc/07/92/90/487079290.db2.gz	IKODOVYPRDAHRP-SECBINFHSA-N	0	0	198.266	0.045	10	30		ACEERN
CCC#C[C@H](C)N1CC(=O)N(CC)C1	683049534	487079419	/nfs/dbraw/zinc/07/94/19/487079419.db2.gz	SCUPXJNWWKWIPN-JTQLQIEISA-N	0	0	194.278	0.910	10	30		ACEERN
C=CCOCCN1C(=O)N[C@@H](C)C1=O	683314427	487087844	/nfs/dbraw/zinc/08/78/44/487087844.db2.gz	ZGLIURNELWHQMO-ZETCQYMHSA-N	0	0	198.222	0.129	10	30		ACEERN
C=CCOCCN1C(=O)N[C@H](C)C1=O	683312406	487087995	/nfs/dbraw/zinc/08/79/95/487087995.db2.gz	ZGLIURNELWHQMO-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C=CCNC(=O)NCCC1CC(O)C1	683298405	487088265	/nfs/dbraw/zinc/08/82/65/487088265.db2.gz	AYYMLCGRGSASNG-UHFFFAOYSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)[C@@H](C)c1cncnc1	683371666	487090417	/nfs/dbraw/zinc/09/04/17/487090417.db2.gz	UUSMKZFUMWOAAR-QMMMGPOBSA-N	0	0	191.234	0.882	10	30		ACEERN
C=CCNC(=O)[C@H](C)c1cncnc1	683371665	487090767	/nfs/dbraw/zinc/09/07/67/487090767.db2.gz	UUSMKZFUMWOAAR-MRVPVSSYSA-N	0	0	191.234	0.882	10	30		ACEERN
C=CCN(C)C(=O)Cc1ccnn1C	683452519	487091604	/nfs/dbraw/zinc/09/16/04/487091604.db2.gz	QTKMRWATXWKQGZ-UHFFFAOYSA-N	0	0	193.250	0.607	10	30		ACEERN
C=C[C@H](C)NC(=O)Cc1ccnn1C	683446206	487091722	/nfs/dbraw/zinc/09/17/22/487091722.db2.gz	BRJBVTSVXQFLNT-QMMMGPOBSA-N	0	0	193.250	0.653	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cc1ccnn1C	683446204	487091792	/nfs/dbraw/zinc/09/17/92/487091792.db2.gz	BRJBVTSVXQFLNT-MRVPVSSYSA-N	0	0	193.250	0.653	10	30		ACEERN
C=C(C)CNC(=O)Cc1ccnn1C	683490168	487092196	/nfs/dbraw/zinc/09/21/96/487092196.db2.gz	BJLKMBZHBHUAFT-UHFFFAOYSA-N	0	0	193.250	0.655	10	30		ACEERN
CC#CCNC(=O)Cc1ccnn1C	683490861	487092423	/nfs/dbraw/zinc/09/24/23/487092423.db2.gz	ZDRXHYLKMIQOAI-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
CC#CCN(C)Cc1ncc[nH]1	683895271	487103761	/nfs/dbraw/zinc/10/37/61/487103761.db2.gz	BIPBEGROVMYWTG-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
C=CCNC(=O)C(C)(C)c1c[nH]cn1	683917524	487104706	/nfs/dbraw/zinc/10/47/06/487104706.db2.gz	BSCIBMSXQLXDBQ-UHFFFAOYSA-N	0	0	193.250	0.990	10	30		ACEERN
C=CCNC(=O)C1(C(=O)N(C)C)CC1	683917567	487104879	/nfs/dbraw/zinc/10/48/79/487104879.db2.gz	FQAUJSKGCJTAGJ-UHFFFAOYSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCNC(=O)N1CC(C)(COC)C1	683921970	487105842	/nfs/dbraw/zinc/10/58/42/487105842.db2.gz	OEKUWACETXIFGD-UHFFFAOYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)Cc1nc[nH]n1	684010394	487105904	/nfs/dbraw/zinc/10/59/04/487105904.db2.gz	FTUXYYDNAUHRSE-MRVPVSSYSA-N	0	0	196.254	0.174	10	30		ACEERN
C=C(C)[C@H](CO)N(C)Cc1nc[nH]n1	684010472	487106120	/nfs/dbraw/zinc/10/61/20/487106120.db2.gz	FTUXYYDNAUHRSE-QMMMGPOBSA-N	0	0	196.254	0.174	10	30		ACEERN
C=CCCCNC(=O)[C@H](C)NC(C)=O	684127074	487108294	/nfs/dbraw/zinc/10/82/94/487108294.db2.gz	CZUYXVCRQUAOJM-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCCCNC(=O)C(=O)NC1CC1	684112190	487108494	/nfs/dbraw/zinc/10/84/94/487108494.db2.gz	ZMMIJKVJSGCEQK-UHFFFAOYSA-N	0	0	196.250	0.347	10	30		ACEERN
C=CCCCNC(=O)[C@@H](C)NC(C)=O	684127073	487108609	/nfs/dbraw/zinc/10/86/09/487108609.db2.gz	CZUYXVCRQUAOJM-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCCCNC(=O)CCNC(N)=O	684127060	487108758	/nfs/dbraw/zinc/10/87/58/487108758.db2.gz	CLIZPIPLIVVZDX-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C=CCCCNC(=O)NCCC(N)=O	684136060	487109154	/nfs/dbraw/zinc/10/91/54/487109154.db2.gz	VWVBNXAYMAKORJ-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C=CCCCNC(=O)Cn1cccn1	684154643	487109241	/nfs/dbraw/zinc/10/92/41/487109241.db2.gz	ARCCBXBCOOJNAZ-UHFFFAOYSA-N	0	0	193.250	0.966	10	30		ACEERN
C=CCCCNC(=O)N1CC(CO)C1	684139728	487109335	/nfs/dbraw/zinc/10/93/35/487109335.db2.gz	QJORTYZPWGQKQY-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C=CCCCNC(=O)[C@H](C)NC(N)=O	684128209	487109438	/nfs/dbraw/zinc/10/94/38/487109438.db2.gz	WGRBVOBYWNVOPT-ZETCQYMHSA-N	0	0	199.254	0.126	10	30		ACEERN
C=CCCCNC(=O)CCCC(N)=O	684154601	487109536	/nfs/dbraw/zinc/10/95/36/487109536.db2.gz	IGGSSXXFYCCNIE-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
C=CCCCNC(=O)C(C)(C)C(N)=O	684154832	487109881	/nfs/dbraw/zinc/10/98/81/487109881.db2.gz	OKQWQEQGLAEHNQ-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
C=CCCCNC(=O)C1(C(N)=O)CC1	684154796	487109981	/nfs/dbraw/zinc/10/99/81/487109981.db2.gz	LXYQRGKQQMNKBY-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
C=CCCCNC(=O)Cn1ccnc1	684165795	487110073	/nfs/dbraw/zinc/11/00/73/487110073.db2.gz	KGJLQYWOECNOSB-UHFFFAOYSA-N	0	0	193.250	0.966	10	30		ACEERN
C=CCCCNC(=O)CN(C)C(C)=O	684155611	487110250	/nfs/dbraw/zinc/11/02/50/487110250.db2.gz	XQPPSRDPNFOSFQ-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1CCC(=O)N1	684155162	487110255	/nfs/dbraw/zinc/11/02/55/487110255.db2.gz	RCXVEUXPSVWBHD-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
C=CCCCNC(=O)[C@H]1COCCO1	684155096	487110265	/nfs/dbraw/zinc/11/02/65/487110265.db2.gz	PKLZGVAGXYNLTE-SECBINFHSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1COCCO1	684155097	487110273	/nfs/dbraw/zinc/11/02/73/487110273.db2.gz	PKLZGVAGXYNLTE-VIFPVBQESA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCCCNC(=O)[C@H]1CCC(=O)N1	684166551	487110282	/nfs/dbraw/zinc/11/02/82/487110282.db2.gz	RCXVEUXPSVWBHD-MRVPVSSYSA-N	0	0	196.250	0.347	10	30		ACEERN
C=CCCCNC(=O)Cn1cncn1	684161630	487110342	/nfs/dbraw/zinc/11/03/42/487110342.db2.gz	XZHFCZFCAAUNNG-UHFFFAOYSA-N	0	0	194.238	0.361	10	30		ACEERN
C=CCCCNC(=O)CC(=O)NCC	684154675	487110387	/nfs/dbraw/zinc/11/03/87/487110387.db2.gz	GFVJISHBWCFLCS-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C=C[C@H](C)NC(=O)N[C@@H]1[C@H]2COC[C@H]21	684435432	487121677	/nfs/dbraw/zinc/12/16/77/487121677.db2.gz	ZYRJLOJYANAHLA-RBXMUDONSA-N	0	0	196.250	0.505	10	30		ACEERN
C=C(C)CNC(=O)N[C@@H]1[C@H]2COC[C@H]21	684433958	487121597	/nfs/dbraw/zinc/12/15/97/487121597.db2.gz	CMPQOFXCSPTWGG-BRPSZJMVSA-N	0	0	196.250	0.507	10	30		ACEERN
C=C[C@@H](C)NC(=O)N[C@@H]1[C@H]2COC[C@H]21	684435431	487121825	/nfs/dbraw/zinc/12/18/25/487121825.db2.gz	ZYRJLOJYANAHLA-HXFLIBJXSA-N	0	0	196.250	0.505	10	30		ACEERN
C=CCN(C)C(=O)N[C@@H]1[C@H]2COC[C@H]21	684434891	487121921	/nfs/dbraw/zinc/12/19/21/487121921.db2.gz	RIMQJWYDAODZMO-BRPSZJMVSA-N	0	0	196.250	0.459	10	30		ACEERN
C=CC[C@H](CC)NC(=O)CNC(N)=O	684881827	487136105	/nfs/dbraw/zinc/13/61/05/487136105.db2.gz	SPSMOMOYQMMISM-ZETCQYMHSA-N	0	0	199.254	0.126	10	30		ACEERN
C=CC[C@@H](CC)NC(=O)CNC(N)=O	684881826	487136181	/nfs/dbraw/zinc/13/61/81/487136181.db2.gz	SPSMOMOYQMMISM-SSDOTTSWSA-N	0	0	199.254	0.126	10	30		ACEERN
CC#CCNC(=O)Cc1cncnc1	684877084	487136193	/nfs/dbraw/zinc/13/61/93/487136193.db2.gz	JNIDVPARZRZTDW-UHFFFAOYSA-N	0	0	189.218	0.159	10	30		ACEERN
C=CCN1CCCN(C)S1(=O)=O	259109060	487136707	/nfs/dbraw/zinc/13/67/07/487136707.db2.gz	BETVNZYGMJXODN-UHFFFAOYSA-N	0	0	190.268	0.055	10	30		ACEERN
C=CCCCNC(=O)c1cnnn1C	684932693	487136823	/nfs/dbraw/zinc/13/68/23/487136823.db2.gz	IPPADUAZMRXXLV-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C=CC[C@H](CC)NC(=O)CC(=O)NC	684987466	487138798	/nfs/dbraw/zinc/13/87/98/487138798.db2.gz	GSQDKPRKIPVEKG-QMMMGPOBSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CC[C@@H](CC)NC(=O)CC(=O)NC	684987465	487138803	/nfs/dbraw/zinc/13/88/03/487138803.db2.gz	GSQDKPRKIPVEKG-MRVPVSSYSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCN(C)Cc1nc(N(C)C)no1	685003641	487139763	/nfs/dbraw/zinc/13/97/63/487139763.db2.gz	NXEKXCMDVSQLQT-UHFFFAOYSA-N	0	0	196.254	0.753	10	30		ACEERN
C=CCCCN(C)Cc1nnn(C)n1	685036323	487140754	/nfs/dbraw/zinc/14/07/54/487140754.db2.gz	HDDFUVYLROFOKD-UHFFFAOYSA-N	0	0	195.270	0.608	10	30		ACEERN
C=CCN(Cc1nnn(C)n1)C1CC1	685037721	487140956	/nfs/dbraw/zinc/14/09/56/487140956.db2.gz	APCOTBFFMYCFFB-UHFFFAOYSA-N	0	0	193.254	0.361	10	30		ACEERN
C=CCN1CCOC[C@@H]1c1ncno1	685415675	487143578	/nfs/dbraw/zinc/14/35/78/487143578.db2.gz	PMXQUTLFDRDVAE-MRVPVSSYSA-N	0	0	195.222	0.629	10	30		ACEERN
C=CCN1CCOC[C@H]1c1ncno1	685415677	487143885	/nfs/dbraw/zinc/14/38/85/487143885.db2.gz	PMXQUTLFDRDVAE-QMMMGPOBSA-N	0	0	195.222	0.629	10	30		ACEERN
C=CCCC(=O)N(C)CCCO	300766607	487144542	/nfs/dbraw/zinc/14/45/42/487144542.db2.gz	OUOATTSHLWDUEG-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
C=C[C@H](C(=O)[O-])[NH+]1CCSCC1	300935791	487147175	/nfs/dbraw/zinc/14/71/75/487147175.db2.gz	CMAJMBMOHLSVDT-SSDOTTSWSA-N	0	0	187.264	0.674	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[NH+]1CCSCC1	300935792	487147497	/nfs/dbraw/zinc/14/74/97/487147497.db2.gz	CMAJMBMOHLSVDT-ZETCQYMHSA-N	0	0	187.264	0.674	10	30		ACEERN
C=C(CC)Cn1nnn(C2CC2)c1=O	685572571	487147651	/nfs/dbraw/zinc/14/76/51/487147651.db2.gz	DBVVABCTFRVVKZ-UHFFFAOYSA-N	0	0	194.238	0.741	10	30		ACEERN
CC#CCCn1nnn(C2CC2)c1=O	685572907	487147689	/nfs/dbraw/zinc/14/76/89/487147689.db2.gz	ZTQZIUCXWPXUKO-UHFFFAOYSA-N	0	0	192.222	0.188	10	30		ACEERN
C=CCCCn1nnn(C2CC2)c1=O	685572632	487147796	/nfs/dbraw/zinc/14/77/96/487147796.db2.gz	POVYSXSCZDNTIT-UHFFFAOYSA-N	0	0	194.238	0.741	10	30		ACEERN
C=C(C)CCn1nnn(C2CC2)c1=O	685572676	487148008	/nfs/dbraw/zinc/14/80/08/487148008.db2.gz	GPBIPOXPGOTQJI-UHFFFAOYSA-N	0	0	194.238	0.741	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+](C)CC1CC1	301014851	487148090	/nfs/dbraw/zinc/14/80/90/487148090.db2.gz	HRGJVNUZFMAFEZ-QMMMGPOBSA-N	0	0	169.224	0.967	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCO1	301013111	487148211	/nfs/dbraw/zinc/14/82/11/487148211.db2.gz	GYFVWMZWUHVIMX-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+](C)CC1CC1	301014850	487148233	/nfs/dbraw/zinc/14/82/33/487148233.db2.gz	HRGJVNUZFMAFEZ-MRVPVSSYSA-N	0	0	169.224	0.967	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+](C)C[C@@H]1CCCO1	301013112	487148330	/nfs/dbraw/zinc/14/83/30/487148330.db2.gz	GYFVWMZWUHVIMX-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
C=CCCN(C)C(=O)c1ncn(C)n1	685831126	487149464	/nfs/dbraw/zinc/14/94/64/487149464.db2.gz	AKZJDOAJDNRACV-UHFFFAOYSA-N	0	0	194.238	0.463	10	30		ACEERN
C=C(CC)CNS(C)(=O)=O	306155130	487150637	/nfs/dbraw/zinc/15/06/37/487150637.db2.gz	BZXVQZYJBXYECU-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
N#CCNC(=O)c1cc(F)c[nH]1	306477886	487157797	/nfs/dbraw/zinc/15/77/97/487157797.db2.gz	BAJAJKIUOQMJMS-UHFFFAOYSA-N	0	0	167.143	0.407	10	30		ACEERN
CC#CCCn1nccc1C(N)=O	306751642	487166012	/nfs/dbraw/zinc/16/60/12/487166012.db2.gz	IAOJXDKZJTYVFK-UHFFFAOYSA-N	0	0	177.207	0.395	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@H]2COC[C@H]21	306854465	487167968	/nfs/dbraw/zinc/16/79/68/487167968.db2.gz	AMMXHHPRGJCAFQ-JIGDXULJSA-N	0	0	167.208	0.181	10	30		ACEERN
CO[C@H]1C[C@@H](N(C)CC#N)C1	307582580	487185426	/nfs/dbraw/zinc/18/54/26/487185426.db2.gz	VPHIQGBEEZVXPG-OCAPTIKFSA-N	0	0	154.213	0.619	10	30		ACEERN
CC(=O)CCC(=O)N[C@H](C)C#N	307950664	487191379	/nfs/dbraw/zinc/19/13/79/487191379.db2.gz	NVPLHVIDFBMJSX-ZCFIWIBFSA-N	0	0	168.196	0.384	10	30		ACEERN
C=C[C@H](CO)NCc1cocn1	308087789	487193416	/nfs/dbraw/zinc/19/34/16/487193416.db2.gz	QKDLSWGUNGPPOI-SSDOTTSWSA-N	0	0	168.196	0.311	10	30		ACEERN
C=CCOCC(=O)N(C)CCCO	308397873	487199481	/nfs/dbraw/zinc/19/94/81/487199481.db2.gz	FLMDZQYQUNIYAA-UHFFFAOYSA-N	0	0	187.239	0.030	10	30		ACEERN
C=CCOCC(=O)N(C)[C@@H](C)CO	308348567	487199978	/nfs/dbraw/zinc/19/99/78/487199978.db2.gz	XAFLSSPKKRLYDI-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C=C[C@H](CO)NCc1nccn1C	308426170	487200594	/nfs/dbraw/zinc/20/05/94/487200594.db2.gz	WWOYMZIDJGEFHA-MRVPVSSYSA-N	0	0	181.239	0.057	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCC(C)=O	316684611	487209170	/nfs/dbraw/zinc/20/91/70/487209170.db2.gz	UDMJRPBQMMLQTE-VIFPVBQESA-N	0	0	199.250	0.409	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCC(C)=O	316684608	487209252	/nfs/dbraw/zinc/20/92/52/487209252.db2.gz	UDMJRPBQMMLQTE-SECBINFHSA-N	0	0	199.250	0.409	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)NCC=C	321303488	487212858	/nfs/dbraw/zinc/21/28/58/487212858.db2.gz	ZOFCZANOKNVZFN-VIFPVBQESA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)NCC=C	321303486	487213027	/nfs/dbraw/zinc/21/30/27/487213027.db2.gz	ZOFCZANOKNVZFN-SECBINFHSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)CC	328025316	487226718	/nfs/dbraw/zinc/22/67/18/487226718.db2.gz	LPUNDHKKYLDDRA-SSDOTTSWSA-N	0	0	172.228	0.243	10	30		ACEERN
CC#CCNC(=O)N[C@@H]1CC12CC2	335109985	487229817	/nfs/dbraw/zinc/22/98/17/487229817.db2.gz	LHZRLQCEXRFDID-MRVPVSSYSA-N	0	0	178.235	0.861	10	30		ACEERN
CC#CCNC(=O)N[C@H]1CC12CC2	335109988	487229828	/nfs/dbraw/zinc/22/98/28/487229828.db2.gz	LHZRLQCEXRFDID-QMMMGPOBSA-N	0	0	178.235	0.861	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CC12CC2	335191032	487230245	/nfs/dbraw/zinc/23/02/45/487230245.db2.gz	GOUIYDLVNDXLBZ-QMMMGPOBSA-N	0	0	163.220	0.926	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@@H]1C[C@H]1C	378788349	487235278	/nfs/dbraw/zinc/23/52/78/487235278.db2.gz	MGWCHBMIGNVSQT-BWZBUEFSSA-N	0	0	184.239	0.241	10	30		ACEERN
C=CCC[N@H+]1CCC[C@@H]1C(N)=O	379325415	487238395	/nfs/dbraw/zinc/23/83/95/487238395.db2.gz	CEDLJBQUPVUTDH-MRVPVSSYSA-N	0	0	168.240	0.512	10	30		ACEERN
C=CCNC(=O)N(C)CCCO	379327849	487238498	/nfs/dbraw/zinc/23/84/98/487238498.db2.gz	MRTXFEUBBVMVDN-UHFFFAOYSA-N	0	0	172.228	0.196	10	30		ACEERN
C=CCN(C)c1nnc(CC)n1C	379410685	487243808	/nfs/dbraw/zinc/24/38/08/487243808.db2.gz	GPJXQIFKCWGUCX-UHFFFAOYSA-N	0	0	180.255	1.000	10	30		ACEERN
C=CCNC(=O)N[C@@H](CC)[C@@H](C)O	386940277	487256944	/nfs/dbraw/zinc/25/69/44/487256944.db2.gz	VQLDOONTJXFGEE-SFYZADRCSA-N	0	0	186.255	0.631	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1CNC(=O)C1	386825542	487256956	/nfs/dbraw/zinc/25/69/56/487256956.db2.gz	UXQGOHIBZPQNJH-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCNC(=O)N[C@@H](CC)[C@H](C)O	386940288	487257036	/nfs/dbraw/zinc/25/70/36/487257036.db2.gz	VQLDOONTJXFGEE-YUMQZZPRSA-N	0	0	186.255	0.631	10	30		ACEERN
C=CCNC(=O)N[C@H](CC)[C@H](C)O	386940273	487257053	/nfs/dbraw/zinc/25/70/53/487257053.db2.gz	VQLDOONTJXFGEE-JGVFFNPUSA-N	0	0	186.255	0.631	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H]1CNC(=O)C1	386825543	487257146	/nfs/dbraw/zinc/25/71/46/487257146.db2.gz	UXQGOHIBZPQNJH-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCNC(=O)N[C@H](CC)[C@@H](C)O	386940272	487257217	/nfs/dbraw/zinc/25/72/17/487257217.db2.gz	VQLDOONTJXFGEE-HTQZYQBOSA-N	0	0	186.255	0.631	10	30		ACEERN
C=C[C@H](CO)NCc1n[nH]cc1C	388332402	487259281	/nfs/dbraw/zinc/25/92/81/487259281.db2.gz	FURIWLUMOBNDIB-MRVPVSSYSA-N	0	0	181.239	0.355	10	30		ACEERN
C=CCOCC(=O)N1CC(C)C1	388416361	487259880	/nfs/dbraw/zinc/25/98/80/487259880.db2.gz	FGRAMSYAKLGVCX-UHFFFAOYSA-N	0	0	169.224	0.667	10	30		ACEERN
C=CCCNC(=O)[C@H]1NCCO[C@@H]1C	393344080	487265972	/nfs/dbraw/zinc/26/59/72/487265972.db2.gz	CRLHHKLUKHCHLQ-BDAKNGLRSA-N	0	0	198.266	0.056	10	30		ACEERN
C=CCCn1cc(CCO)nn1	404422528	487292220	/nfs/dbraw/zinc/29/22/20/487292220.db2.gz	DDKDFBKILUZAAB-UHFFFAOYSA-N	0	0	167.212	0.389	10	30		ACEERN
C=CCCCn1cc(CO)nn1	404445810	487291975	/nfs/dbraw/zinc/29/19/75/487291975.db2.gz	DZFITAXSRBTEME-UHFFFAOYSA-N	0	0	167.212	0.737	10	30		ACEERN
CS(=O)(=O)[C@H](C#N)C1CC1	584602846	487294640	/nfs/dbraw/zinc/29/46/40/487294640.db2.gz	DVNROUVTWPBSMJ-ZCFIWIBFSA-N	0	0	159.210	0.333	10	30		ACEERN
C#C[C@](C)(O)[C@@]1(C#N)C[C@H]1F	584602819	487294648	/nfs/dbraw/zinc/29/46/48/487294648.db2.gz	BRRBGHCZNBHCCU-GJMOJQLCSA-N	0	0	153.156	0.622	10	30		ACEERN
CS(=O)(=O)[C@@H](C#N)C1CC1	584602843	487294670	/nfs/dbraw/zinc/29/46/70/487294670.db2.gz	DVNROUVTWPBSMJ-LURJTMIESA-N	0	0	159.210	0.333	10	30		ACEERN
N#Cc1cnc2c(N)nccc2c1	584615916	487294805	/nfs/dbraw/zinc/29/48/05/487294805.db2.gz	CGISEUNOJNCPTC-UHFFFAOYSA-N	0	0	170.175	1.084	10	30		ACEERN
Nc1cnc(C2=CC(=O)CC2)cn1	584625503	487295483	/nfs/dbraw/zinc/29/54/83/487295483.db2.gz	ZRLJJOBBFFRVET-UHFFFAOYSA-N	0	0	175.191	0.805	10	30		ACEERN
CCOC(=O)C#Cc1nncs1	585143766	487297216	/nfs/dbraw/zinc/29/72/16/487297216.db2.gz	LSYBXAXXQVKJHP-UHFFFAOYSA-N	0	0	182.204	0.453	10	30		ACEERN
COC(=O)C#Cc1ccc(N)nc1	585143768	487297210	/nfs/dbraw/zinc/29/72/10/487297210.db2.gz	MALWWQFOUIRSET-UHFFFAOYSA-N	0	0	176.175	0.188	10	30		ACEERN
CCc1cc(C#CC(=O)OC)ncn1	585143770	487297240	/nfs/dbraw/zinc/29/72/40/487297240.db2.gz	MCZQVDKPGQLOHM-UHFFFAOYSA-N	0	0	190.202	0.564	10	30		ACEERN
Cc1nsc(C#CCO)n1	585144754	487297433	/nfs/dbraw/zinc/29/74/33/487297433.db2.gz	CDBSIGQYBUYRET-UHFFFAOYSA-N	0	0	154.194	0.190	10	30		ACEERN
Cc1ccc(C#CC(C)(C)O)nn1	585144755	487297436	/nfs/dbraw/zinc/29/74/36/487297436.db2.gz	CDYZSZXHJHWNLP-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
CC(C)(O)C#Cc1ccc(N)nn1	585144773	487297448	/nfs/dbraw/zinc/29/74/48/487297448.db2.gz	DKNJXUJCDMKDPJ-UHFFFAOYSA-N	0	0	177.207	0.181	10	30		ACEERN
N#Cc1nccnc1C#CCCCO	585144747	487297453	/nfs/dbraw/zinc/29/74/53/487297453.db2.gz	BUOQEZXMUQHTFW-UHFFFAOYSA-N	0	0	187.202	0.472	10	30		ACEERN
Nc1ccc(C#CCn2cccn2)nn1	585145165	487297719	/nfs/dbraw/zinc/29/77/19/487297719.db2.gz	FLEOJYOLJDVHHX-UHFFFAOYSA-N	0	0	199.217	0.307	10	30		ACEERN
COCC#Cc1cnccn1	585145194	487297726	/nfs/dbraw/zinc/29/77/26/487297726.db2.gz	HEHQDZKTGNCANU-UHFFFAOYSA-N	0	0	148.165	0.475	10	30		ACEERN
C#Cc1cc(C)nc2ncnn12	585145178	487297732	/nfs/dbraw/zinc/29/77/32/487297732.db2.gz	GDQVMMDTVHVQTF-UHFFFAOYSA-N	0	0	158.164	0.414	10	30		ACEERN
Cn1cc(C#CCn2cccn2)cn1	585145183	487297742	/nfs/dbraw/zinc/29/77/42/487297742.db2.gz	GLOKUPROHGJMEM-UHFFFAOYSA-N	0	0	186.218	0.668	10	30		ACEERN
Cc1nsc(C#CCCCO)n1	585145156	487297764	/nfs/dbraw/zinc/29/77/64/487297764.db2.gz	ZTFOKPYTSLFUHN-UHFFFAOYSA-N	0	0	182.248	0.971	10	30		ACEERN
COCC#Cc1ccc(C=O)cn1	585145199	487297796	/nfs/dbraw/zinc/29/77/96/487297796.db2.gz	HLYPZYCNTKICHK-UHFFFAOYSA-N	0	0	175.187	0.892	10	30		ACEERN
C#Cc1ncnc2c1cnn2C	585145202	487297801	/nfs/dbraw/zinc/29/78/01/487297801.db2.gz	HOMADYNEDAYYLM-UHFFFAOYSA-N	0	0	158.164	0.345	10	30		ACEERN
COCC#Cc1ccc2nccn2n1	585145172	487297810	/nfs/dbraw/zinc/29/78/10/487297810.db2.gz	FWLIXRPSCIEFRM-UHFFFAOYSA-N	0	0	187.202	0.727	10	30		ACEERN
[NH3+]CC#Cc1csc(C(=O)[O-])c1	585145163	487297820	/nfs/dbraw/zinc/29/78/20/487297820.db2.gz	ZVRSNYZGKAFNSQ-UHFFFAOYSA-N	0	0	181.216	0.757	10	30		ACEERN
[NH3+]CC#Cc1cc(C(=O)[O-])ccn1	585145150	487297859	/nfs/dbraw/zinc/29/78/59/487297859.db2.gz	ZOCLWQZQCUIECZ-UHFFFAOYSA-N	0	0	176.175	0.090	10	30		ACEERN
CCN(CCO)C(=O)CC1(C#N)CC1	590152920	487298417	/nfs/dbraw/zinc/29/84/17/487298417.db2.gz	SBEOBDYWKVKNGB-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
N#CC1(CC(=O)Nc2cc[nH]n2)CC1	590187643	487298345	/nfs/dbraw/zinc/29/83/45/487298345.db2.gz	BQYHUGHXZGTTMC-UHFFFAOYSA-N	0	0	190.206	1.042	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC(C)(CO)C1	593735278	487299978	/nfs/dbraw/zinc/29/99/78/487299978.db2.gz	LGJRXMPBRWKYLF-MRVPVSSYSA-N	0	0	196.250	0.377	10	30		ACEERN
Cn1ccc(=O)n1CC1(CC#N)CC1	596286040	487300423	/nfs/dbraw/zinc/30/04/23/487300423.db2.gz	RIHZWGNLEBZLGS-UHFFFAOYSA-N	0	0	191.234	0.881	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cc[nH]n1	596972795	487300831	/nfs/dbraw/zinc/30/08/31/487300831.db2.gz	JVVRNNMKPJWWAK-LURJTMIESA-N	0	0	178.195	0.898	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cc[nH]n1	596972796	487300851	/nfs/dbraw/zinc/30/08/51/487300851.db2.gz	JVVRNNMKPJWWAK-ZCFIWIBFSA-N	0	0	178.195	0.898	10	30		ACEERN
Cc1conc1NC(=O)[C@@H](C)CC#N	597415520	487300900	/nfs/dbraw/zinc/30/09/00/487300900.db2.gz	WWXJTTONAYVBRQ-LURJTMIESA-N	0	0	193.206	1.471	10	30		ACEERN
Cc1conc1NC(=O)[C@H](C)CC#N	597415521	487300906	/nfs/dbraw/zinc/30/09/06/487300906.db2.gz	WWXJTTONAYVBRQ-ZCFIWIBFSA-N	0	0	193.206	1.471	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1ccn(C)n1	596684867	487300913	/nfs/dbraw/zinc/30/09/13/487300913.db2.gz	AGMSRTNBQOJUDQ-SSDOTTSWSA-N	0	0	192.222	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1ccn(C)n1	596684872	487300918	/nfs/dbraw/zinc/30/09/18/487300918.db2.gz	AGMSRTNBQOJUDQ-ZETCQYMHSA-N	0	0	192.222	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cccnn1	598813377	487301026	/nfs/dbraw/zinc/30/10/26/487301026.db2.gz	VYMQFSXSTBIQRF-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cccnn1	598813376	487301035	/nfs/dbraw/zinc/30/10/35/487301035.db2.gz	VYMQFSXSTBIQRF-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C=C(C)Cn1nc(C)n(C)c1=O	606250548	487303106	/nfs/dbraw/zinc/30/31/06/487303106.db2.gz	USPCSARLQKVDOG-UHFFFAOYSA-N	0	0	167.212	0.466	10	30		ACEERN
CC#CCCn1nc(C)n(C)c1=O	606254696	487303811	/nfs/dbraw/zinc/30/38/11/487303811.db2.gz	GIJYQFKIULRHCX-UHFFFAOYSA-N	0	0	179.223	0.304	10	30		ACEERN
C[C@H](CO)CN(CCC#N)CCC#N	611236037	487306734	/nfs/dbraw/zinc/30/67/34/487306734.db2.gz	KHAGOIAXYGXMGZ-JTQLQIEISA-N	0	0	195.266	0.744	10	30		ACEERN
C[C@H](CO)CN(CC#N)C1CC1	611235416	487306751	/nfs/dbraw/zinc/30/67/51/487306751.db2.gz	QACUIRYPHUCBNS-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H](CO)CN(CC#N)C1CC1	611235415	487306791	/nfs/dbraw/zinc/30/67/91/487306791.db2.gz	QACUIRYPHUCBNS-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
CC1(C)CC[C@@H]1C(=O)NCC#CCO	614510440	487307189	/nfs/dbraw/zinc/30/71/89/487307189.db2.gz	DGOQTSQFSQDJEM-SECBINFHSA-N	0	0	195.262	0.535	10	30		ACEERN
O=C(NCC#CCO)[C@H]1C[C@@H]2C[C@@H]2C1	614510701	487307256	/nfs/dbraw/zinc/30/72/56/487307256.db2.gz	LFDKRGKJJHDAIB-ILWJIGKKSA-N	0	0	193.246	0.144	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1(C(F)F)CC1	614496234	487307289	/nfs/dbraw/zinc/30/72/89/487307289.db2.gz	NVGKNQJMFXXZNM-RXMQYKEDSA-N	0	0	191.177	0.447	10	30		ACEERN
O=C(NCC#CCO)[C@@H]1C[C@@H]2C[C@@H]2C1	614510703	487307345	/nfs/dbraw/zinc/30/73/45/487307345.db2.gz	LFDKRGKJJHDAIB-MYJAWHEDSA-N	0	0	193.246	0.144	10	30		ACEERN
C=C[C@H](O)C(=O)NC1(C(F)F)CC1	614496235	487307373	/nfs/dbraw/zinc/30/73/73/487307373.db2.gz	NVGKNQJMFXXZNM-YFKPBYRVSA-N	0	0	191.177	0.447	10	30		ACEERN
CC1(C)CC[C@H]1C(=O)NCC#CCO	614510441	487307413	/nfs/dbraw/zinc/30/74/13/487307413.db2.gz	DGOQTSQFSQDJEM-VIFPVBQESA-N	0	0	195.262	0.535	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cc(CC)[nH]n1	616350093	487307711	/nfs/dbraw/zinc/30/77/11/487307711.db2.gz	AVCUTBAWIPZXFI-ZETCQYMHSA-N	0	0	195.222	0.458	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cc(CC)[nH]n1	616350092	487307923	/nfs/dbraw/zinc/30/79/23/487307923.db2.gz	AVCUTBAWIPZXFI-SSDOTTSWSA-N	0	0	195.222	0.458	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1nn(C)cc1C	620925495	487308203	/nfs/dbraw/zinc/30/82/03/487308203.db2.gz	FPSWQQTUWYVWHT-ZETCQYMHSA-N	0	0	195.222	0.214	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1nn(C)cc1C	620925494	487308394	/nfs/dbraw/zinc/30/83/94/487308394.db2.gz	FPSWQQTUWYVWHT-SSDOTTSWSA-N	0	0	195.222	0.214	10	30		ACEERN
CC#CCN(C)C(=O)CCC(C)=O	647542350	487311154	/nfs/dbraw/zinc/31/11/54/487311154.db2.gz	FAADDGWAHACYAY-UHFFFAOYSA-N	0	0	181.235	0.837	10	30		ACEERN
CC#CCN(C)C(=O)CCCOC	647542217	487311310	/nfs/dbraw/zinc/31/13/10/487311310.db2.gz	BESKBYUQNPDYBS-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N(C)C	665938168	487316769	/nfs/dbraw/zinc/31/67/69/487316769.db2.gz	DHRPAQFGOMKWBN-SSDOTTSWSA-N	0	0	143.186	0.012	10	30		ACEERN
C=C[C@](C)(O)C(=O)N(C)C	665938169	487316852	/nfs/dbraw/zinc/31/68/52/487316852.db2.gz	DHRPAQFGOMKWBN-ZETCQYMHSA-N	0	0	143.186	0.012	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC[C@H]1CCCO1	665936926	487317005	/nfs/dbraw/zinc/31/70/05/487317005.db2.gz	MJVDJQURAIGVGI-RKDXNWHRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(C)C[C@@H](NC(C)=O)C(=O)N(C)C	665938406	487317018	/nfs/dbraw/zinc/31/70/18/487317018.db2.gz	IQTVVRUDTOKJLQ-SECBINFHSA-N	0	0	198.266	0.546	10	30		ACEERN
C=C[C@H](O)C(=O)NCC[C@H]1CCCO1	665936914	487317138	/nfs/dbraw/zinc/31/71/38/487317138.db2.gz	MJVDJQURAIGVGI-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(C)C[C@H](NC(C)=O)C(=O)N(C)C	665938407	487317148	/nfs/dbraw/zinc/31/71/48/487317148.db2.gz	IQTVVRUDTOKJLQ-VIFPVBQESA-N	0	0	198.266	0.546	10	30		ACEERN
C=CCCNC(=O)N1CC(C)(CO)C1	665940527	487317442	/nfs/dbraw/zinc/31/74/42/487317442.db2.gz	FHHTURPMMWJKFA-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C=C(C)C[C@H](NC(C)=O)C(=O)NC	665939331	487317665	/nfs/dbraw/zinc/31/76/65/487317665.db2.gz	JKROZGDFDQCNRW-QMMMGPOBSA-N	0	0	184.239	0.203	10	30		ACEERN
C=C(C)C[C@@H](NC(C)=O)C(=O)NC	665939330	487317681	/nfs/dbraw/zinc/31/76/81/487317681.db2.gz	JKROZGDFDQCNRW-MRVPVSSYSA-N	0	0	184.239	0.203	10	30		ACEERN
C=CCCNC(=O)N(C)[C@@H](C)CO	665942047	487318119	/nfs/dbraw/zinc/31/81/19/487318119.db2.gz	BJHAUZNFKAQRDZ-QMMMGPOBSA-N	0	0	186.255	0.585	10	30		ACEERN
C=CCCNC(=O)N1CC(CO)C1	665942468	487318157	/nfs/dbraw/zinc/31/81/57/487318157.db2.gz	GKAMEOBGDQJZFL-UHFFFAOYSA-N	0	0	184.239	0.196	10	30		ACEERN
C=CCCNC(=O)N(C)[C@@H]1CCOC1	665946344	487318166	/nfs/dbraw/zinc/31/81/66/487318166.db2.gz	WEVUZCQWBRGHBC-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCCNC(=O)NCC[C@@H](C)O	665942878	487318209	/nfs/dbraw/zinc/31/82/09/487318209.db2.gz	JYJKDKIRPLCGML-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC(=O)CC1	665948077	487318634	/nfs/dbraw/zinc/31/86/34/487318634.db2.gz	JQIUBXMWWVAMCY-QMMMGPOBSA-N	0	0	194.234	0.728	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC(=O)CC1	665948076	487318653	/nfs/dbraw/zinc/31/86/53/487318653.db2.gz	JQIUBXMWWVAMCY-MRVPVSSYSA-N	0	0	194.234	0.728	10	30		ACEERN
C=CCCNC(=O)N(C)[C@H]1CCOC1	665946345	487318679	/nfs/dbraw/zinc/31/86/79/487318679.db2.gz	WEVUZCQWBRGHBC-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=C[C@@H](O)C(=O)N(CC)C1CC1	665969994	487318910	/nfs/dbraw/zinc/31/89/10/487318910.db2.gz	ANBOPWZDEQHUJK-MRVPVSSYSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@H](O)C(=O)N(CC)C1CC1	665969995	487318991	/nfs/dbraw/zinc/31/89/91/487318991.db2.gz	ANBOPWZDEQHUJK-QMMMGPOBSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N(C)CCC	667552410	487355599	/nfs/dbraw/zinc/35/55/99/487355599.db2.gz	GDPBTRSEVZIHMI-SECBINFHSA-N	0	0	171.240	0.792	10	30		ACEERN
C=C[C@](C)(O)C(=O)N(C)CCC	667552411	487356027	/nfs/dbraw/zinc/35/60/27/487356027.db2.gz	GDPBTRSEVZIHMI-VIFPVBQESA-N	0	0	171.240	0.792	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1cnoc1	667770667	487357005	/nfs/dbraw/zinc/35/70/05/487357005.db2.gz	FXRGSUZLJXYBAU-QMMMGPOBSA-N	0	0	182.179	0.550	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1cnoc1	667770666	487357090	/nfs/dbraw/zinc/35/70/90/487357090.db2.gz	FXRGSUZLJXYBAU-MRVPVSSYSA-N	0	0	182.179	0.550	10	30		ACEERN
C=CCOCC(=O)N[C@H]1C[C@@](C)(O)C1	668034164	487358987	/nfs/dbraw/zinc/35/89/87/487358987.db2.gz	CQRVMUQXIURDAT-WAAGHKOSSA-N	0	0	199.250	0.219	10	30		ACEERN
C=CCCC(=O)N[C@H]1C[C@@](C)(O)C1	668034195	487359138	/nfs/dbraw/zinc/35/91/38/487359138.db2.gz	VDOSOECVUXHPMG-WAAGHKOSSA-N	0	0	183.251	0.982	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCCC1(C)C	668170433	487360420	/nfs/dbraw/zinc/36/04/20/487360420.db2.gz	OMZUKKPIQNJPDM-MRVPVSSYSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCCC1(C)C	668170434	487360461	/nfs/dbraw/zinc/36/04/61/487360461.db2.gz	OMZUKKPIQNJPDM-QMMMGPOBSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCC[C@H]1C1CC1	668186241	487360902	/nfs/dbraw/zinc/36/09/02/487360902.db2.gz	FEUQPPNMCBMHIG-VHSXEESVSA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCC[C@@H]1C1CC1	668186239	487360905	/nfs/dbraw/zinc/36/09/05/487360905.db2.gz	FEUQPPNMCBMHIG-NXEZZACHSA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCC[C@H]1C1CC1	668186240	487360982	/nfs/dbraw/zinc/36/09/82/487360982.db2.gz	FEUQPPNMCBMHIG-UWVGGRQHSA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCC[C@@H]1C1CC1	668186242	487361079	/nfs/dbraw/zinc/36/10/79/487361079.db2.gz	FEUQPPNMCBMHIG-ZJUUUORDSA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N(C)[C@@H]1CCOC1	668402359	487361410	/nfs/dbraw/zinc/36/14/10/487361410.db2.gz	NDKFRMLQXWZESJ-PSASIEDQSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@](C)(O)C(=O)N(C)[C@H]1CCOC1	668402362	487362039	/nfs/dbraw/zinc/36/20/39/487362039.db2.gz	NDKFRMLQXWZESJ-WPRPVWTQSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N(C)[C@H]1CCOC1	668402361	487362126	/nfs/dbraw/zinc/36/21/26/487362126.db2.gz	NDKFRMLQXWZESJ-WCBMZHEXSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@](C)(O)C(=O)N(C)[C@@H]1CCOC1	668402360	487362378	/nfs/dbraw/zinc/36/23/78/487362378.db2.gz	NDKFRMLQXWZESJ-SCZZXKLOSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NCC1(C)COC1	668661397	487365376	/nfs/dbraw/zinc/36/53/76/487365376.db2.gz	JRTKFYRXJUQVOM-SNVBAGLBSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCC1(C)COC1	668661396	487365422	/nfs/dbraw/zinc/36/54/22/487365422.db2.gz	JRTKFYRXJUQVOM-JTQLQIEISA-N	0	0	199.250	0.076	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	668854887	487369630	/nfs/dbraw/zinc/36/96/30/487369630.db2.gz	PJNMVNCQYSYTHE-AXTSPUMRSA-N	0	0	195.262	0.960	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	668854888	487369879	/nfs/dbraw/zinc/36/98/79/487369879.db2.gz	PJNMVNCQYSYTHE-IMSYWVGJSA-N	0	0	195.262	0.960	10	30		ACEERN
C=CCCCN(C)C(=O)[C@H]1CC(=O)N1	668940801	487370342	/nfs/dbraw/zinc/37/03/42/487370342.db2.gz	FQPLEVUPINHOSR-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CCCCN(C)C(=O)[C@H](O)C=C	668940665	487370397	/nfs/dbraw/zinc/37/03/97/487370397.db2.gz	CBAKGSFXVWIFOD-SECBINFHSA-N	0	0	183.251	0.958	10	30		ACEERN
C=CCCCN(C)C(=O)[C@@H]1CC(=O)N1	668940803	487370428	/nfs/dbraw/zinc/37/04/28/487370428.db2.gz	FQPLEVUPINHOSR-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CCCCN(C)C(=O)[C@@H](O)C=C	668940666	487370451	/nfs/dbraw/zinc/37/04/51/487370451.db2.gz	CBAKGSFXVWIFOD-VIFPVBQESA-N	0	0	183.251	0.958	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@@H](C)C(C)C	669041408	487370770	/nfs/dbraw/zinc/37/07/70/487370770.db2.gz	DFZVHDLMQUMNNZ-RKDXNWHRSA-N	0	0	185.267	0.942	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@@H](C)C(C)C	669041403	487370793	/nfs/dbraw/zinc/37/07/93/487370793.db2.gz	DFZVHDLMQUMNNZ-BDAKNGLRSA-N	0	0	185.267	0.942	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@H](C)C(C)C	669041405	487370881	/nfs/dbraw/zinc/37/08/81/487370881.db2.gz	DFZVHDLMQUMNNZ-DTWKUNHWSA-N	0	0	185.267	0.942	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@H](C)C(C)C	669041407	487370887	/nfs/dbraw/zinc/37/08/87/487370887.db2.gz	DFZVHDLMQUMNNZ-IUCAKERBSA-N	0	0	185.267	0.942	10	30		ACEERN
C#CC1(O)CC(C(=O)NCCC)C1	757124095	582457713	/nfs/dbraw/zinc/45/77/13/582457713.db2.gz	ZPNJGEBZJOGAAG-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H](C(=O)OC)C1	757123919	582457966	/nfs/dbraw/zinc/45/79/66/582457966.db2.gz	VWIRBYNWQFLTTA-WCBMZHEXSA-N	0	0	182.219	0.714	10	30		ACEERN
Cc1noc([C@@]2(C#N)CCCOC2)n1	866838402	582456110	/nfs/dbraw/zinc/45/61/10/582456110.db2.gz	KNJVEVWAFSHMIO-SECBINFHSA-N	0	0	193.206	0.950	10	30		ACEERN
Cc1noc([C@]2(C#N)CCCOC2)n1	866838407	582456111	/nfs/dbraw/zinc/45/61/11/582456111.db2.gz	KNJVEVWAFSHMIO-VIFPVBQESA-N	0	0	193.206	0.950	10	30		ACEERN
C#CC1(O)CN(C(=O)[C@@H]2CC2(C)C)C1	890523320	582456280	/nfs/dbraw/zinc/45/62/80/582456280.db2.gz	XOSSICNMGOSTGG-QMMMGPOBSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CC1(O)CN(C(=O)[C@@H]2C[C@H]2CC)C1	890526422	582456322	/nfs/dbraw/zinc/45/63/22/582456322.db2.gz	WPKGWXXKNAWVJO-RKDXNWHRSA-N	0	0	193.246	0.239	10	30		ACEERN
C#CC1(O)CN(C(=O)/C(F)=C/CC)C1	890526001	582456336	/nfs/dbraw/zinc/45/63/36/582456336.db2.gz	FKDYXQZXCSZOHU-YVMONPNESA-N	0	0	197.209	0.456	10	30		ACEERN
C#CC1(O)CN(C(=O)/C=C\C2CC2)C1	890524058	582456382	/nfs/dbraw/zinc/45/63/82/582456382.db2.gz	ZSSICDLZCGIPGL-WAYWQWQTSA-N	0	0	191.230	0.159	10	30		ACEERN
C#CC1(O)CN(C(=O)/C(F)=C\CC)C1	890525997	582456391	/nfs/dbraw/zinc/45/63/91/582456391.db2.gz	FKDYXQZXCSZOHU-VMPITWQZSA-N	0	0	197.209	0.456	10	30		ACEERN
C#CC1(O)CN(C(=O)/C=C/C2CC2)C1	890524057	582456393	/nfs/dbraw/zinc/45/63/93/582456393.db2.gz	ZSSICDLZCGIPGL-AATRIKPKSA-N	0	0	191.230	0.159	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CC(N)=O	890557732	582456525	/nfs/dbraw/zinc/45/65/25/582456525.db2.gz	GAGPXMAJWQDZJH-SSDOTTSWSA-N	0	0	182.223	0.039	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CC(=O)NC	890552272	582456508	/nfs/dbraw/zinc/45/65/08/582456508.db2.gz	MCVYJHUYGXDHQA-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CO	890555777	582456516	/nfs/dbraw/zinc/45/65/16/582456516.db2.gz	ONGZSXUDEIZJBL-SSDOTTSWSA-N	0	0	155.197	0.156	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@@H](O)C1CC1	890553079	582456535	/nfs/dbraw/zinc/45/65/35/582456535.db2.gz	QMHWKBQVPNIUCN-ZJUUUORDSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@H]1C[C@@H](O)C1	890549743	582456540	/nfs/dbraw/zinc/45/65/40/582456540.db2.gz	QEFDKBVRENDZAE-LPEHRKFASA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@@H]1CC(=O)N1	890550688	582456545	/nfs/dbraw/zinc/45/65/45/582456545.db2.gz	MPNPOHSPIKQQDK-SFYZADRCSA-N	0	0	194.234	0.052	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)C(C)(C)O	890553387	582456548	/nfs/dbraw/zinc/45/65/48/582456548.db2.gz	ZIIZVFMPBDVPPF-QMMMGPOBSA-N	0	0	183.251	0.934	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@H](C)O	890553192	582456550	/nfs/dbraw/zinc/45/65/50/582456550.db2.gz	XGPUPDZWGGLXKR-JGVFFNPUSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@@H](C)O	890553183	582456564	/nfs/dbraw/zinc/45/65/64/582456564.db2.gz	XGPUPDZWGGLXKR-HTQZYQBOSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@@H](O)C1CC1	890553077	582456565	/nfs/dbraw/zinc/45/65/65/582456565.db2.gz	QMHWKBQVPNIUCN-UWVGGRQHSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@H]1CC(=O)N1	890550686	582456567	/nfs/dbraw/zinc/45/65/67/582456567.db2.gz	MPNPOHSPIKQQDK-HTQZYQBOSA-N	0	0	194.234	0.052	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)C=NOC	890553446	582456595	/nfs/dbraw/zinc/45/65/95/582456595.db2.gz	UGVIPRUDYDVWKV-MRVPVSSYSA-N	0	0	182.223	0.796	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@H]1C[C@@H](O)C1	890549734	582456599	/nfs/dbraw/zinc/45/65/99/582456599.db2.gz	QEFDKBVRENDZAE-BBBLOLIVSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)C(OC)OC	890549671	582456601	/nfs/dbraw/zinc/45/66/01/582456601.db2.gz	PPHKIZGBFCCBHZ-MRVPVSSYSA-N	0	0	199.250	0.782	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@H]1CC(=O)N1	890550687	582456617	/nfs/dbraw/zinc/45/66/17/582456617.db2.gz	MPNPOHSPIKQQDK-JGVFFNPUSA-N	0	0	194.234	0.052	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)C(C)(C)O	890553386	582456626	/nfs/dbraw/zinc/45/66/26/582456626.db2.gz	ZIIZVFMPBDVPPF-MRVPVSSYSA-N	0	0	183.251	0.934	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@@H]1CC(=O)N1	890550689	582456636	/nfs/dbraw/zinc/45/66/36/582456636.db2.gz	MPNPOHSPIKQQDK-YUMQZZPRSA-N	0	0	194.234	0.052	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@@H](O)C=C	890554643	582456644	/nfs/dbraw/zinc/45/66/44/582456644.db2.gz	TUSRIQDGLRXZSI-IUCAKERBSA-N	0	0	181.235	0.710	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@H](O)C=C	890554642	582456651	/nfs/dbraw/zinc/45/66/51/582456651.db2.gz	TUSRIQDGLRXZSI-DTWKUNHWSA-N	0	0	181.235	0.710	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)C=NOC	890553447	582456670	/nfs/dbraw/zinc/45/66/70/582456670.db2.gz	UGVIPRUDYDVWKV-QMMMGPOBSA-N	0	0	182.223	0.796	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@@H](O)C=C	890554641	582456679	/nfs/dbraw/zinc/45/66/79/582456679.db2.gz	TUSRIQDGLRXZSI-BDAKNGLRSA-N	0	0	181.235	0.710	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@@H](C)O	890553193	582456685	/nfs/dbraw/zinc/45/66/85/582456685.db2.gz	XGPUPDZWGGLXKR-SFYZADRCSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)C(OC)OC	890549672	582456688	/nfs/dbraw/zinc/45/66/88/582456688.db2.gz	PPHKIZGBFCCBHZ-QMMMGPOBSA-N	0	0	199.250	0.782	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@H](C)O	890553194	582456691	/nfs/dbraw/zinc/45/66/91/582456691.db2.gz	XGPUPDZWGGLXKR-YUMQZZPRSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)[C@H](O)C1CC1	890553078	582456698	/nfs/dbraw/zinc/45/66/98/582456698.db2.gz	QMHWKBQVPNIUCN-VHSXEESVSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@H](O)C1CC1	890553076	582456701	/nfs/dbraw/zinc/45/67/01/582456701.db2.gz	QMHWKBQVPNIUCN-NXEZZACHSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CC(=O)NC	890552273	582456753	/nfs/dbraw/zinc/45/67/53/582456753.db2.gz	MCVYJHUYGXDHQA-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CO	890555784	582456759	/nfs/dbraw/zinc/45/67/59/582456759.db2.gz	ONGZSXUDEIZJBL-ZETCQYMHSA-N	0	0	155.197	0.156	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CC(N)=O	890557733	582456769	/nfs/dbraw/zinc/45/67/69/582456769.db2.gz	GAGPXMAJWQDZJH-ZETCQYMHSA-N	0	0	182.223	0.039	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)c1nc[nH]n1	890555044	582456795	/nfs/dbraw/zinc/45/67/95/582456795.db2.gz	BJPZQUJPWQPFTP-SSDOTTSWSA-N	0	0	192.222	0.595	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)c1nc[nH]n1	890555045	582456817	/nfs/dbraw/zinc/45/68/17/582456817.db2.gz	BJPZQUJPWQPFTP-ZETCQYMHSA-N	0	0	192.222	0.595	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)[C@H](O)C=C	890554644	582456830	/nfs/dbraw/zinc/45/68/30/582456830.db2.gz	TUSRIQDGLRXZSI-RKDXNWHRSA-N	0	0	181.235	0.710	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)c1cn[nH]n1	890562603	582456843	/nfs/dbraw/zinc/45/68/43/582456843.db2.gz	CAOYVZLWXQABHM-ZETCQYMHSA-N	0	0	192.222	0.595	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CNC(C)=O	890565227	582456862	/nfs/dbraw/zinc/45/68/62/582456862.db2.gz	ZFQLIZHOPKMNNH-VIFPVBQESA-N	0	0	196.250	0.300	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)c1cn[nH]n1	890562602	582456908	/nfs/dbraw/zinc/45/69/08/582456908.db2.gz	CAOYVZLWXQABHM-SSDOTTSWSA-N	0	0	192.222	0.595	10	30		ACEERN
C#CC(=O)N1CC(Cc2ccoc2)C1	890569146	582456964	/nfs/dbraw/zinc/45/69/64/582456964.db2.gz	ZAXPSIAPISRPIU-UHFFFAOYSA-N	0	0	189.214	0.914	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)COC	890563971	582457003	/nfs/dbraw/zinc/45/70/03/582457003.db2.gz	GHLAHJUGKWBIRI-QMMMGPOBSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)COC	890563970	582457040	/nfs/dbraw/zinc/45/70/40/582457040.db2.gz	GHLAHJUGKWBIRI-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
C#CC(=O)N1CC[C@H]1CC=C	890561955	582457041	/nfs/dbraw/zinc/45/70/41/582457041.db2.gz	NSECPACKYXLCHX-MRVPVSSYSA-N	0	0	149.193	0.797	10	30		ACEERN
C#CC(=O)N1CC[C@@H]1CC=C	890561956	582457076	/nfs/dbraw/zinc/45/70/76/582457076.db2.gz	NSECPACKYXLCHX-QMMMGPOBSA-N	0	0	149.193	0.797	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CC(=O)OC	890561427	582457081	/nfs/dbraw/zinc/45/70/81/582457081.db2.gz	BSYFRRQJEASZSZ-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CNC(C)=O	890565225	582457107	/nfs/dbraw/zinc/45/71/07/582457107.db2.gz	ZFQLIZHOPKMNNH-SECBINFHSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CC(=O)OC	890561428	582457122	/nfs/dbraw/zinc/45/71/22/582457122.db2.gz	BSYFRRQJEASZSZ-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)[C@H](O)C=C	890655770	582457224	/nfs/dbraw/zinc/45/72/24/582457224.db2.gz	QKSWCZCLRABDAI-VHSXEESVSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)[C@@H](C)O	890651638	582457225	/nfs/dbraw/zinc/45/72/25/582457225.db2.gz	TUDPCCSWAJYFFT-BDAKNGLRSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)[C@H](O)C=C	890655760	582457231	/nfs/dbraw/zinc/45/72/31/582457231.db2.gz	QKSWCZCLRABDAI-NXEZZACHSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)[C@@H](O)C=C	890655769	582457270	/nfs/dbraw/zinc/45/72/70/582457270.db2.gz	QKSWCZCLRABDAI-UWVGGRQHSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)[C@@H](C)O	890651641	582457308	/nfs/dbraw/zinc/45/73/08/582457308.db2.gz	TUDPCCSWAJYFFT-RKDXNWHRSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)C=NOC	890655300	582457311	/nfs/dbraw/zinc/45/73/11/582457311.db2.gz	LZPZYQKTRKYNSS-SECBINFHSA-N	0	0	194.234	0.633	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)[C@@H](O)C=C	890655773	582457330	/nfs/dbraw/zinc/45/73/30/582457330.db2.gz	QKSWCZCLRABDAI-ZJUUUORDSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)[C@H](C)O	890651640	582457358	/nfs/dbraw/zinc/45/73/58/582457358.db2.gz	TUDPCCSWAJYFFT-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C[C@H]1CCCCN1C(=O)C=NOC	890655301	582457456	/nfs/dbraw/zinc/45/74/56/582457456.db2.gz	LZPZYQKTRKYNSS-VIFPVBQESA-N	0	0	194.234	0.633	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=O)[C@H](C)O	890651639	582457486	/nfs/dbraw/zinc/45/74/86/582457486.db2.gz	TUDPCCSWAJYFFT-DTWKUNHWSA-N	0	0	181.235	0.382	10	30		ACEERN
C#C[C@]1(O)CCC[C@H]1C(=O)OCC	757122963	582457524	/nfs/dbraw/zinc/45/75/24/582457524.db2.gz	PRXSFIIKOMFRFI-WPRPVWTQSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H](C(=O)OC)C1	757123916	582457629	/nfs/dbraw/zinc/45/76/29/582457629.db2.gz	VWIRBYNWQFLTTA-SCZZXKLOSA-N	0	0	182.219	0.714	10	30		ACEERN
C#CC1(O)CC(C(=O)NC2CC2)C1	757124071	582457647	/nfs/dbraw/zinc/45/76/47/582457647.db2.gz	ZILBWHIZJAUHJM-UHFFFAOYSA-N	0	0	179.219	0.039	10	30		ACEERN
N#CC[C@@H](O)c1ncc(C=O)s1	757124831	582457828	/nfs/dbraw/zinc/45/78/28/582457828.db2.gz	DDGHFDTUDKGMSQ-ZCFIWIBFSA-N	0	0	182.204	0.903	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H]1C(=O)OCC	757122957	582457956	/nfs/dbraw/zinc/45/79/56/582457956.db2.gz	PRXSFIIKOMFRFI-WCBMZHEXSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H]1C(=O)OCC	757122953	582457962	/nfs/dbraw/zinc/45/79/62/582457962.db2.gz	PRXSFIIKOMFRFI-SCZZXKLOSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H](C(=O)OC)C1	757123913	582457972	/nfs/dbraw/zinc/45/79/72/582457972.db2.gz	VWIRBYNWQFLTTA-PSASIEDQSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@]1(O)CCC[C@H](C(=O)OC)C1	757123921	582457975	/nfs/dbraw/zinc/45/79/75/582457975.db2.gz	VWIRBYNWQFLTTA-WPRPVWTQSA-N	0	0	182.219	0.714	10	30		ACEERN
N#CC[C@H](O)c1ncc(C=O)s1	757124829	582457983	/nfs/dbraw/zinc/45/79/83/582457983.db2.gz	DDGHFDTUDKGMSQ-LURJTMIESA-N	0	0	182.204	0.903	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H]1C(=O)OCC	757122949	582458023	/nfs/dbraw/zinc/45/80/23/582458023.db2.gz	PRXSFIIKOMFRFI-PSASIEDQSA-N	0	0	182.219	0.714	10	30		ACEERN
C=C[C@H](C)NC(=S)NCCCO	757132560	582458905	/nfs/dbraw/zinc/45/89/05/582458905.db2.gz	CAORXUXIAJPWMP-ZETCQYMHSA-N	0	0	188.296	0.407	10	30		ACEERN
C=C[C@@H](C)NC(=S)NCCCO	757132554	582458986	/nfs/dbraw/zinc/45/89/86/582458986.db2.gz	CAORXUXIAJPWMP-SSDOTTSWSA-N	0	0	188.296	0.407	10	30		ACEERN
CC(=O)CNc1ccc(C#N)nc1	757133471	582458998	/nfs/dbraw/zinc/45/89/98/582458998.db2.gz	IKSDWYAKENYGNK-UHFFFAOYSA-N	0	0	175.191	0.954	10	30		ACEERN
C=C[C@@H](C)NC(=S)N[C@@H](C)CO	757132505	582459021	/nfs/dbraw/zinc/45/90/21/582459021.db2.gz	BFWYWBWKEBROFT-RQJHMYQMSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@H](C)NC(=S)N[C@@H](C)CO	757132489	582459119	/nfs/dbraw/zinc/45/91/19/582459119.db2.gz	BFWYWBWKEBROFT-BQBZGAKWSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@@H](C)NC(=S)NCCO	757135537	582459185	/nfs/dbraw/zinc/45/91/85/582459185.db2.gz	UETQRBCCQATSLX-ZCFIWIBFSA-N	0	0	174.269	0.017	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CNC1=S	757134887	582459341	/nfs/dbraw/zinc/45/93/41/582459341.db2.gz	PWRPUTMCZRDQKO-RXMQYKEDSA-N	0	0	170.237	0.278	10	30		ACEERN
C=C[C@H](C)N1C(=O)CNC1=S	757134888	582459347	/nfs/dbraw/zinc/45/93/47/582459347.db2.gz	PWRPUTMCZRDQKO-YFKPBYRVSA-N	0	0	170.237	0.278	10	30		ACEERN
C=C[C@H](C)NC(=S)NCCO	757135535	582459356	/nfs/dbraw/zinc/45/93/56/582459356.db2.gz	UETQRBCCQATSLX-LURJTMIESA-N	0	0	174.269	0.017	10	30		ACEERN
C=C[C@@H](C)NC(=S)N[C@H](C)CO	757132502	582459358	/nfs/dbraw/zinc/45/93/58/582459358.db2.gz	BFWYWBWKEBROFT-RNFRBKRXSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@H](C)NC(=S)N[C@H](C)CO	757132498	582459491	/nfs/dbraw/zinc/45/94/91/582459491.db2.gz	BFWYWBWKEBROFT-NKWVEPMBSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@@H](C)N1C(=O)[C@@H](C)NC1=S	757135544	582459585	/nfs/dbraw/zinc/45/95/85/582459585.db2.gz	UNQASPZFZPIWCD-PHDIDXHHSA-N	0	0	184.264	0.666	10	30		ACEERN
C#CCN1CCO[C@@](C)(COC)C1	860199826	582459614	/nfs/dbraw/zinc/45/96/14/582459614.db2.gz	ITSLMAQGUDPGPX-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
C=C[C@H](C)NC(=S)NC[C@H](C)O	757135563	582459734	/nfs/dbraw/zinc/45/97/34/582459734.db2.gz	VIGCATDNNIOSJT-BQBZGAKWSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@@H](C)N1C(=O)[C@H](C)NC1=S	757135545	582459760	/nfs/dbraw/zinc/45/97/60/582459760.db2.gz	UNQASPZFZPIWCD-RITPCOANSA-N	0	0	184.264	0.666	10	30		ACEERN
C=C[C@H](C)N1C(=O)[C@H](C)NC1=S	757135546	582459785	/nfs/dbraw/zinc/45/97/85/582459785.db2.gz	UNQASPZFZPIWCD-WDSKDSINSA-N	0	0	184.264	0.666	10	30		ACEERN
C#CCN(CC#C)C(=O)CC	201398999	582459916	/nfs/dbraw/zinc/45/99/16/582459916.db2.gz	YSQMXMITLYEWGE-UHFFFAOYSA-N	0	0	149.193	0.491	10	30		ACEERN
C=C[C@@H](C)NC(=S)NC[C@@H](C)O	757135565	582459965	/nfs/dbraw/zinc/45/99/65/582459965.db2.gz	VIGCATDNNIOSJT-RNFRBKRXSA-N	0	0	188.296	0.406	10	30		ACEERN
C=C[C@H](C)NC(=S)NC[C@@H](C)O	757135564	582460008	/nfs/dbraw/zinc/46/00/08/582460008.db2.gz	VIGCATDNNIOSJT-NKWVEPMBSA-N	0	0	188.296	0.406	10	30		ACEERN
C#CCCC[C@@H](N)C(=O)OC	116430235	582460011	/nfs/dbraw/zinc/46/00/11/582460011.db2.gz	FSFXWYSLXUILDM-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
C=C[C@@H](C)NC(=S)NC[C@H](C)O	757135566	582460058	/nfs/dbraw/zinc/46/00/58/582460058.db2.gz	VIGCATDNNIOSJT-RQJHMYQMSA-N	0	0	188.296	0.406	10	30		ACEERN
C#CCN1CCO[C@](C)(COC)C1	860199825	582460099	/nfs/dbraw/zinc/46/00/99/582460099.db2.gz	ITSLMAQGUDPGPX-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C=C[C@H](C)N1C(=O)[C@@H](C)NC1=S	757135543	582460251	/nfs/dbraw/zinc/46/02/51/582460251.db2.gz	UNQASPZFZPIWCD-NTSWFWBYSA-N	0	0	184.264	0.666	10	30		ACEERN
C=CCOC(=O)C[C@@H](O)CC	220937901	582463600	/nfs/dbraw/zinc/46/36/00/582463600.db2.gz	PMNRLMXZRGVWSN-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CCOC(=O)C[C@H](O)CC	220937964	582464052	/nfs/dbraw/zinc/46/40/52/582464052.db2.gz	PMNRLMXZRGVWSN-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@H](C)OC(=O)[C@@H]1COC(=O)N1	860899117	582468044	/nfs/dbraw/zinc/46/80/44/582468044.db2.gz	IUGZHCLLTBWRMZ-BQBZGAKWSA-N	0	0	199.206	0.603	10	30		ACEERN
CC(C)[C@H](C#N)CN1CC[C@@H]1C(N)=O	757163366	582468054	/nfs/dbraw/zinc/46/80/54/582468054.db2.gz	ZKGUXEVXVFLVIO-RKDXNWHRSA-N	0	0	195.266	0.342	10	30		ACEERN
NC(=O)N1CCC(S)CC1	757163869	582468159	/nfs/dbraw/zinc/46/81/59/582468159.db2.gz	TWNLQRCWVDHECG-UHFFFAOYSA-N	0	0	160.242	0.459	10	30		ACEERN
S[C@@H]1C[C@@H]2COC[C@H]21	757162493	582468190	/nfs/dbraw/zinc/46/81/90/582468190.db2.gz	FJZJSBHQBXWKIR-HSUXUTPPSA-N	0	0	130.212	0.951	10	30		ACEERN
S[C@@H]1C[C@H]2COC[C@H]12	757162492	582468256	/nfs/dbraw/zinc/46/82/56/582468256.db2.gz	FJZJSBHQBXWKIR-HCWXCVPCSA-N	0	0	130.212	0.951	10	30		ACEERN
CC(C)[C@@H](C#N)CN1CC[C@H]1C(N)=O	757163364	582468266	/nfs/dbraw/zinc/46/82/66/582468266.db2.gz	ZKGUXEVXVFLVIO-IUCAKERBSA-N	0	0	195.266	0.342	10	30		ACEERN
C=CC[C@@H](C)OC(=O)[C@@H]1COC(=O)N1	860899119	582468295	/nfs/dbraw/zinc/46/82/95/582468295.db2.gz	IUGZHCLLTBWRMZ-RQJHMYQMSA-N	0	0	199.206	0.603	10	30		ACEERN
CC(C)[C@@H](C#N)CN1CC[C@@H]1C(N)=O	757163361	582468318	/nfs/dbraw/zinc/46/83/18/582468318.db2.gz	ZKGUXEVXVFLVIO-DTWKUNHWSA-N	0	0	195.266	0.342	10	30		ACEERN
COc1nccc(CS)n1	757163770	582468442	/nfs/dbraw/zinc/46/84/42/582468442.db2.gz	RYJAGPNSQCXPPS-UHFFFAOYSA-N	0	0	156.210	0.915	10	30		ACEERN
CC(C)[C@H](C#N)CN1CC[C@H]1C(N)=O	757163359	582468555	/nfs/dbraw/zinc/46/85/55/582468555.db2.gz	ZKGUXEVXVFLVIO-BDAKNGLRSA-N	0	0	195.266	0.342	10	30		ACEERN
COc1ncnc(OC)c1CS	757162912	582468576	/nfs/dbraw/zinc/46/85/76/582468576.db2.gz	JOFWKHXWAKXMOF-UHFFFAOYSA-N	0	0	186.236	0.924	10	30		ACEERN
CCS(=O)(=O)C[C@@H](C)S	757164230	582468697	/nfs/dbraw/zinc/46/86/97/582468697.db2.gz	YNWNUBCVUJLMFY-RXMQYKEDSA-N	0	0	168.283	0.739	10	30		ACEERN
C[C@H](S)C[C@@H]1CCC(=O)N1	757165595	582468702	/nfs/dbraw/zinc/46/87/02/582468702.db2.gz	MKMZYVHJIKKIKT-WDSKDSINSA-N	0	0	159.254	0.973	10	30		ACEERN
CCS(=O)(=O)C[C@H](C)S	757164238	582468761	/nfs/dbraw/zinc/46/87/61/582468761.db2.gz	YNWNUBCVUJLMFY-YFKPBYRVSA-N	0	0	168.283	0.739	10	30		ACEERN
C[C@H](S)C[C@H]1CCC(=O)N1	757165585	582468862	/nfs/dbraw/zinc/46/88/62/582468862.db2.gz	MKMZYVHJIKKIKT-NTSWFWBYSA-N	0	0	159.254	0.973	10	30		ACEERN
C[C@@H](S)C[C@@H]1CCC(=O)N1	757165592	582468868	/nfs/dbraw/zinc/46/88/68/582468868.db2.gz	MKMZYVHJIKKIKT-RITPCOANSA-N	0	0	159.254	0.973	10	30		ACEERN
OCCn1cc(CS)cn1	757165645	582468872	/nfs/dbraw/zinc/46/88/72/582468872.db2.gz	NBIQQWCLELEUCO-UHFFFAOYSA-N	0	0	158.226	0.305	10	30		ACEERN
NS(=O)(=O)c1ccc(CS)o1	757164130	582468887	/nfs/dbraw/zinc/46/88/87/582468887.db2.gz	YBJBYLIJTXHPBK-UHFFFAOYSA-N	0	0	193.249	0.357	10	30		ACEERN
S[C@@H]1C[C@H]2COC[C@@H]12	757164345	582468998	/nfs/dbraw/zinc/46/89/98/582468998.db2.gz	FJZJSBHQBXWKIR-KVQBGUIXSA-N	0	0	130.212	0.951	10	30		ACEERN
C[C@@H](S)C[C@H]1CCC(=O)N1	757165587	582469090	/nfs/dbraw/zinc/46/90/90/582469090.db2.gz	MKMZYVHJIKKIKT-PHDIDXHHSA-N	0	0	159.254	0.973	10	30		ACEERN
C[C@H](S)C1CS(=O)(=O)C1	757165218	582469673	/nfs/dbraw/zinc/46/96/73/582469673.db2.gz	LCFJVCDQRLQHSW-BYPYZUCNSA-N	0	0	166.267	0.349	10	30		ACEERN
S[C@@H]1CCO[C@]12CCOC2	757166330	582469345	/nfs/dbraw/zinc/46/93/45/582469345.db2.gz	SLBWYMGGFPAWIX-RQJHMYQMSA-N	0	0	160.238	0.864	10	30		ACEERN
C[C@@H](S)C1CS(=O)(=O)C1	757165238	582469446	/nfs/dbraw/zinc/46/94/46/582469446.db2.gz	LCFJVCDQRLQHSW-SCSAIBSYSA-N	0	0	166.267	0.349	10	30		ACEERN
S[C@@H]1CCO[C@@]12CCOC2	757166329	582469525	/nfs/dbraw/zinc/46/95/25/582469525.db2.gz	SLBWYMGGFPAWIX-RNFRBKRXSA-N	0	0	160.238	0.864	10	30		ACEERN
Cc1ccnc(C(N)=NO)c1C	757165290	582469646	/nfs/dbraw/zinc/46/96/46/582469646.db2.gz	HKVVZMIDERDLJC-UHFFFAOYSA-N	0	0	165.196	0.793	10	30		ACEERN
S[C@H]1CCO[C@]12CCOC2	757166323	582469679	/nfs/dbraw/zinc/46/96/79/582469679.db2.gz	SLBWYMGGFPAWIX-BQBZGAKWSA-N	0	0	160.238	0.864	10	30		ACEERN
S[C@H]1CCO[C@@]12CCOC2	757166327	582469732	/nfs/dbraw/zinc/46/97/32/582469732.db2.gz	SLBWYMGGFPAWIX-NKWVEPMBSA-N	0	0	160.238	0.864	10	30		ACEERN
NC(=O)COc1ccc(CS)cc1	757166868	582469926	/nfs/dbraw/zinc/46/99/26/582469926.db2.gz	XAVFXSZYRMROKR-UHFFFAOYSA-N	0	0	197.259	0.981	10	30		ACEERN
C=C(C)[C@@H]([NH3+])[C@H](C)C(=O)[O-]	757172998	582471236	/nfs/dbraw/zinc/47/12/36/582471236.db2.gz	WMYJAYQGACHUDN-NTSWFWBYSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C(C)[C@H]([NH3+])[C@@H](C)C(=O)[O-]	757173005	582471283	/nfs/dbraw/zinc/47/12/83/582471283.db2.gz	WMYJAYQGACHUDN-RITPCOANSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C(C)[C@@H]([NH3+])[C@@H](C)C(=O)[O-]	757173004	582471380	/nfs/dbraw/zinc/47/13/80/582471380.db2.gz	WMYJAYQGACHUDN-PHDIDXHHSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C(C)[C@H]([NH3+])[C@H](C)C(=O)[O-]	757173021	582471478	/nfs/dbraw/zinc/47/14/78/582471478.db2.gz	WMYJAYQGACHUDN-WDSKDSINSA-N	0	0	143.186	0.611	10	30		ACEERN
Cc1nn(-c2cnccn2)cc1C#N	757192034	582471930	/nfs/dbraw/zinc/47/19/30/582471930.db2.gz	SNBIZJZVKPMCRX-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
O=S1(=O)OCC(C2CCC2)CO1	757190575	582472048	/nfs/dbraw/zinc/47/20/48/582472048.db2.gz	CLLAAHCMHLALHE-UHFFFAOYSA-N	0	0	192.236	0.694	10	30		ACEERN
C#CCCCN1C(=O)N[C@H](CF)C1=O	806672204	582472763	/nfs/dbraw/zinc/47/27/63/582472763.db2.gz	UZNYPYKELKNCRC-SSDOTTSWSA-N	0	0	198.197	0.290	10	30		ACEERN
C#CCCCN1C(=O)N[C@@H](CF)C1=O	806672205	582472767	/nfs/dbraw/zinc/47/27/67/582472767.db2.gz	UZNYPYKELKNCRC-ZETCQYMHSA-N	0	0	198.197	0.290	10	30		ACEERN
C=CCCCN(CC)C(=O)CO	890812257	582473271	/nfs/dbraw/zinc/47/32/71/582473271.db2.gz	VJQRXBCFMWCKPE-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
C=CCCCN(CC)C(=O)CC(N)=O	890812615	582473382	/nfs/dbraw/zinc/47/33/82/582473382.db2.gz	AOYZYJBKHJNLEO-UHFFFAOYSA-N	0	0	198.266	0.677	10	30		ACEERN
C=CCCCN(CC)C(=O)C(N)=O	890809457	582473513	/nfs/dbraw/zinc/47/35/13/582473513.db2.gz	VQKOSAJIXHDGBX-UHFFFAOYSA-N	0	0	184.239	0.286	10	30		ACEERN
CC(C)(C)[C@H]1CCC1=NNCC(N)=O	807982908	582474602	/nfs/dbraw/zinc/47/46/02/582474602.db2.gz	RZLVOCPDSRQRNC-ZETCQYMHSA-N	0	0	197.282	0.873	10	30		ACEERN
CC(C)(C)[C@@H]1CCC1=NNCC(N)=O	807982907	582474678	/nfs/dbraw/zinc/47/46/78/582474678.db2.gz	RZLVOCPDSRQRNC-SSDOTTSWSA-N	0	0	197.282	0.873	10	30		ACEERN
C=CC(C)(C)NC(=O)c1cn(C)nn1	891268467	582475967	/nfs/dbraw/zinc/47/59/67/582475967.db2.gz	WQTGLXVQTYSTMH-UHFFFAOYSA-N	0	0	194.238	0.510	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H](O)C1CC1	891268473	582476016	/nfs/dbraw/zinc/47/60/16/582476016.db2.gz	WWCBPQNHECEUDA-QMMMGPOBSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H](O)C1CC1	891268472	582476073	/nfs/dbraw/zinc/47/60/73/582476073.db2.gz	WWCBPQNHECEUDA-MRVPVSSYSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CC(C)(C)NC(=O)C(=O)NC1CC1	891268916	582476075	/nfs/dbraw/zinc/47/60/75/582476075.db2.gz	AJTVEXKZERZLGC-UHFFFAOYSA-N	0	0	196.250	0.346	10	30		ACEERN
C=CC(C)(C)NC(=O)c1cnn(C)n1	891267781	582476124	/nfs/dbraw/zinc/47/61/24/582476124.db2.gz	CJXJFVBEWVGLCR-UHFFFAOYSA-N	0	0	194.238	0.510	10	30		ACEERN
C=CC(C)(C)NC(=O)c1ncn(C)n1	891268442	582476127	/nfs/dbraw/zinc/47/61/27/582476127.db2.gz	VNIJUCKPRLCSOV-UHFFFAOYSA-N	0	0	194.238	0.510	10	30		ACEERN
C=CC(C)(C)NC(=O)c1nnc[nH]1	891269634	582476215	/nfs/dbraw/zinc/47/62/15/582476215.db2.gz	LPEQVIUAKGQQMG-UHFFFAOYSA-N	0	0	180.211	0.499	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H](C)CC(N)=O	891268033	582476158	/nfs/dbraw/zinc/47/61/58/582476158.db2.gz	IIYNBWFIURHNHO-SSDOTTSWSA-N	0	0	198.266	0.579	10	30		ACEERN
C=CC(C)(C)NC(=O)CO	891270665	582476221	/nfs/dbraw/zinc/47/62/21/582476221.db2.gz	WJVVZNUNIHFZPJ-UHFFFAOYSA-N	0	0	143.186	0.060	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H](C)O	891270497	582476201	/nfs/dbraw/zinc/47/62/01/582476201.db2.gz	QTGGXHRDMZSPKE-LURJTMIESA-N	0	0	157.213	0.448	10	30		ACEERN
C=CC(C)(C)NC(=O)C=NOC	891267864	582476306	/nfs/dbraw/zinc/47/63/06/582476306.db2.gz	DWADIRVBRTUIDS-UHFFFAOYSA-N	0	0	170.212	0.699	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H](C)O	891270506	582476322	/nfs/dbraw/zinc/47/63/22/582476322.db2.gz	QTGGXHRDMZSPKE-ZCFIWIBFSA-N	0	0	157.213	0.448	10	30		ACEERN
C=CC(C)(C)NC(=O)c1cnnn1C	891267773	582476326	/nfs/dbraw/zinc/47/63/26/582476326.db2.gz	CDOMJOJAPDCRMQ-UHFFFAOYSA-N	0	0	194.238	0.510	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1C[C@@H](O)C1	891266835	582476413	/nfs/dbraw/zinc/47/64/13/582476413.db2.gz	IBDLFHMXGPDGQE-OCAPTIKFSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H](C)CC(N)=O	891268034	582476442	/nfs/dbraw/zinc/47/64/42/582476442.db2.gz	IIYNBWFIURHNHO-ZETCQYMHSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C[C@H](C)ONC(=O)C[C@@H](O)CC	846554178	582476917	/nfs/dbraw/zinc/47/69/17/582476917.db2.gz	IEHFMYJQPWUZGP-YUMQZZPRSA-N	0	0	187.239	0.770	10	30		ACEERN
C=C[C@@H](C)ONC(=O)C[C@@H](O)CC	846554177	582477196	/nfs/dbraw/zinc/47/71/96/582477196.db2.gz	IEHFMYJQPWUZGP-SFYZADRCSA-N	0	0	187.239	0.770	10	30		ACEERN
C=C[C@H](C)ONC(=O)C[C@H](O)CC	846554175	582477212	/nfs/dbraw/zinc/47/72/12/582477212.db2.gz	IEHFMYJQPWUZGP-JGVFFNPUSA-N	0	0	187.239	0.770	10	30		ACEERN
C=C[C@@H](C)ONC(=O)C[C@H](O)CC	846554174	582477225	/nfs/dbraw/zinc/47/72/25/582477225.db2.gz	IEHFMYJQPWUZGP-HTQZYQBOSA-N	0	0	187.239	0.770	10	30		ACEERN
C=CC(C)(C)NC(=O)NCCOC	891405479	582478103	/nfs/dbraw/zinc/47/81/03/582478103.db2.gz	DHGLELSBGBTGGT-UHFFFAOYSA-N	0	0	186.255	0.897	10	30		ACEERN
C=CCNC(=O)N(C)[C@H]1CC[C@H]1OC	891438522	582478326	/nfs/dbraw/zinc/47/83/26/582478326.db2.gz	NUDODSPZFCZGTB-DTWKUNHWSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H]1CC[C@H]1OC	891438524	582478330	/nfs/dbraw/zinc/47/83/30/582478330.db2.gz	NUDODSPZFCZGTB-RKDXNWHRSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)N(C)[C@H]1CC[C@@H]1OC	891438523	582478333	/nfs/dbraw/zinc/47/83/33/582478333.db2.gz	NUDODSPZFCZGTB-IUCAKERBSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H]1CC[C@@H]1OC	891438521	582478347	/nfs/dbraw/zinc/47/83/47/582478347.db2.gz	NUDODSPZFCZGTB-BDAKNGLRSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)NC1CC(CCO)C1	891437854	582478367	/nfs/dbraw/zinc/47/83/67/582478367.db2.gz	CWVHFJCXBOKUKW-UHFFFAOYSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCOC(=O)[C@H]1CCCN1C(C)=O	221892762	582479798	/nfs/dbraw/zinc/47/97/98/582479798.db2.gz	WXYUBKNTYZAMQE-SECBINFHSA-N	0	0	197.234	0.727	10	30		ACEERN
O=C(NO)[C@]12C[C@H]1COC21CCC1	892164873	582480853	/nfs/dbraw/zinc/48/08/53/582480853.db2.gz	LACPYSCLMYYBCV-RCOVLWMOSA-N	0	0	183.207	0.451	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1CCN(C)C1=O	781578546	582484116	/nfs/dbraw/zinc/48/41/16/582484116.db2.gz	PIBJNLGWFSDTLP-HTQZYQBOSA-N	0	0	197.234	0.582	10	30		ACEERN
CCC(=NNCC(N)=O)[C@H]1CC1(C)C	841631536	582483834	/nfs/dbraw/zinc/48/38/34/582483834.db2.gz	HMUKTEYHLRBCEM-SSDOTTSWSA-N	0	0	197.282	0.873	10	30		ACEERN
CCC(=NNCC(N)=O)[C@@H]1CC1(C)C	841631539	582483910	/nfs/dbraw/zinc/48/39/10/582483910.db2.gz	HMUKTEYHLRBCEM-ZETCQYMHSA-N	0	0	197.282	0.873	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1CCN(C)C1=O	781578547	582483999	/nfs/dbraw/zinc/48/39/99/582483999.db2.gz	PIBJNLGWFSDTLP-JGVFFNPUSA-N	0	0	197.234	0.582	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1CCN(C)C1=O	781578676	582484040	/nfs/dbraw/zinc/48/40/40/582484040.db2.gz	PIBJNLGWFSDTLP-YUMQZZPRSA-N	0	0	197.234	0.582	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H]1CCN(C)C1=O	781578548	582484101	/nfs/dbraw/zinc/48/41/01/582484101.db2.gz	PIBJNLGWFSDTLP-SFYZADRCSA-N	0	0	197.234	0.582	10	30		ACEERN
C#CCON=Cc1cncn1CC	841638626	582484911	/nfs/dbraw/zinc/48/49/11/582484911.db2.gz	FSCXQMXNBLEQLY-UHFFFAOYSA-N	0	0	177.207	0.887	10	30		ACEERN
C=C[C@H](OC(C)=O)C(=O)OCC	137642352	582484926	/nfs/dbraw/zinc/48/49/26/582484926.db2.gz	XWBMUYBLQFMGFC-ZETCQYMHSA-N	0	0	172.180	0.667	10	30		ACEERN
CO[C@H](C#N)c1ccnn1C	261143065	582490221	/nfs/dbraw/zinc/49/02/21/582490221.db2.gz	OWWDWCONXUMJES-SSDOTTSWSA-N	0	0	151.169	0.631	10	30		ACEERN
CO[C@@H](C#N)c1ccnn1C	261143067	582490384	/nfs/dbraw/zinc/49/03/84/582490384.db2.gz	OWWDWCONXUMJES-ZETCQYMHSA-N	0	0	151.169	0.631	10	30		ACEERN
C=C(C)COC(=O)[C@H](COC)OC	850197805	582490807	/nfs/dbraw/zinc/49/08/07/582490807.db2.gz	AIUJFAYFFRHZBD-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
C=C(C)COC(=O)[C@@H](COC)OC	850197802	582490973	/nfs/dbraw/zinc/49/09/73/582490973.db2.gz	AIUJFAYFFRHZBD-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
C#CCCNc1cnc(CO)cn1	892526323	582491181	/nfs/dbraw/zinc/49/11/81/582491181.db2.gz	HFORIEDCFLRBJE-UHFFFAOYSA-N	0	0	177.207	0.404	10	30		ACEERN
N#Cc1cnn2cc(CCO)cnc12	261271779	582491466	/nfs/dbraw/zinc/49/14/66/582491466.db2.gz	LHQDXQPXBPOLGK-UHFFFAOYSA-N	0	0	188.190	0.136	10	30		ACEERN
CC(=NNC[C@@H](C)O)[C@@H]1CC1(F)F	841640913	582491549	/nfs/dbraw/zinc/49/15/49/582491549.db2.gz	OSJRPGFXRNFMFT-VDTYLAMSSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NNC[C@H](C)O)[C@@H]1CC1(F)F	841640907	582491574	/nfs/dbraw/zinc/49/15/74/582491574.db2.gz	OSJRPGFXRNFMFT-FSPLSTOPSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NNC[C@H](C)O)[C@H]1CC1(F)F	841640902	582491637	/nfs/dbraw/zinc/49/16/37/582491637.db2.gz	OSJRPGFXRNFMFT-CAHLUQPWSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NNC[C@@H](C)O)[C@H]1CC1(F)F	841640910	582491705	/nfs/dbraw/zinc/49/17/05/582491705.db2.gz	OSJRPGFXRNFMFT-IYSWYEEDSA-N	0	0	192.209	0.988	10	30		ACEERN
Cc1c(N)cnn1CCOCCC#N	704925791	582496165	/nfs/dbraw/zinc/49/61/65/582496165.db2.gz	ZKQJWBJFNVOJBM-UHFFFAOYSA-N	0	0	194.238	0.704	10	30		ACEERN
C=C[C@@H](C)Nc1cnc(CO)cn1	892891072	582497128	/nfs/dbraw/zinc/49/71/28/582497128.db2.gz	HAQRSKGCMXIWBW-SSDOTTSWSA-N	0	0	179.223	0.955	10	30		ACEERN
C=C[C@H](C)Nc1cnc(CO)cn1	892891073	582497137	/nfs/dbraw/zinc/49/71/37/582497137.db2.gz	HAQRSKGCMXIWBW-ZETCQYMHSA-N	0	0	179.223	0.955	10	30		ACEERN
C#CCOCCOC(=O)/C=C\COC	853913611	582500644	/nfs/dbraw/zinc/50/06/44/582500644.db2.gz	ABCOJQOVYZVKSU-PLNGDYQASA-N	0	0	198.218	0.382	10	30		ACEERN
C=C[C@@H](CC)OC(=O)c1nnn(C)n1	892927319	582497291	/nfs/dbraw/zinc/49/72/91/582497291.db2.gz	RZVHMSVJUUWGNX-LURJTMIESA-N	0	0	196.210	0.332	10	30		ACEERN
C=C[C@H](CC)OC(=O)c1nnn(C)n1	892927320	582497392	/nfs/dbraw/zinc/49/73/92/582497392.db2.gz	RZVHMSVJUUWGNX-ZCFIWIBFSA-N	0	0	196.210	0.332	10	30		ACEERN
C#CCOCCn1cc([N+](=O)[O-])cn1	853015721	582497734	/nfs/dbraw/zinc/49/77/34/582497734.db2.gz	CIXZHSDEBVDYRC-UHFFFAOYSA-N	0	0	195.178	0.441	10	30		ACEERN
C#CCOCCn1ccnc1C#N	853019315	582497745	/nfs/dbraw/zinc/49/77/45/582497745.db2.gz	NWWOGWJAJIHZDL-UHFFFAOYSA-N	0	0	175.191	0.405	10	30		ACEERN
C#CCOCCn1nc(C)sc1=O	853019716	582497960	/nfs/dbraw/zinc/49/79/60/582497960.db2.gz	GYIQDDWPEBIVKE-UHFFFAOYSA-N	0	0	198.247	0.263	10	30		ACEERN
C[C@H](O)CN(C)N=Cc1ccoc1	841649750	582498023	/nfs/dbraw/zinc/49/80/23/582498023.db2.gz	AQIRZEHYHJYTEN-QMMMGPOBSA-N	0	0	182.223	0.926	10	30		ACEERN
C[C@@H](O)CN(C)N=Cc1ccoc1	841649746	582498117	/nfs/dbraw/zinc/49/81/17/582498117.db2.gz	AQIRZEHYHJYTEN-MRVPVSSYSA-N	0	0	182.223	0.926	10	30		ACEERN
O=C1CN=C(N=NC2CCCCC2)N1	146884627	582498296	/nfs/dbraw/zinc/49/82/96/582498296.db2.gz	WHSHXSIHQMWPPH-UHFFFAOYSA-N	0	0	194.238	0.382	10	30		ACEERN
C#CCOCCNc1cc(C)cnn1	893142859	582499211	/nfs/dbraw/zinc/49/92/11/582499211.db2.gz	GVYJTUYWATVCAZ-UHFFFAOYSA-N	0	0	191.234	0.847	10	30		ACEERN
C=C[C@@H](O)C(=O)OCCCC	114681626	582499248	/nfs/dbraw/zinc/49/92/48/582499248.db2.gz	HSAOSJBJUDRCEF-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C[C@]1(CNC(=O)CC#N)CCCCO1	832478556	582499263	/nfs/dbraw/zinc/49/92/63/582499263.db2.gz	YMTPEEZFKHZKPV-SNVBAGLBSA-N	0	0	196.250	0.975	10	30		ACEERN
C[C@@]1(CNC(=O)CC#N)CCCCO1	832478546	582499663	/nfs/dbraw/zinc/49/96/63/582499663.db2.gz	YMTPEEZFKHZKPV-JTQLQIEISA-N	0	0	196.250	0.975	10	30		ACEERN
C#CC(=O)NC[C@]1(C)CCCCO1	832509754	582499734	/nfs/dbraw/zinc/49/97/34/582499734.db2.gz	YKHMXLQVJYTHCU-JTQLQIEISA-N	0	0	181.235	0.695	10	30		ACEERN
C#CC(=O)NC[C@@]1(C)CCCCO1	832509755	582499814	/nfs/dbraw/zinc/49/98/14/582499814.db2.gz	YKHMXLQVJYTHCU-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
N#Cc1ccc(NCCF)nc1N	594576252	582499833	/nfs/dbraw/zinc/49/98/33/582499833.db2.gz	ASOOCFVAGYVWSS-UHFFFAOYSA-N	0	0	180.186	0.917	10	30		ACEERN
Cc1nocc1CN(C)CC#N	590344819	582500340	/nfs/dbraw/zinc/50/03/40/582500340.db2.gz	HLXWAMYZHHHLOW-UHFFFAOYSA-N	0	0	165.196	0.938	10	30		ACEERN
N#CCC1CN(c2cnc(F)cn2)C1	853802068	582500469	/nfs/dbraw/zinc/50/04/69/582500469.db2.gz	AAEGJNKUWOEWIC-UHFFFAOYSA-N	0	0	192.197	0.966	10	30		ACEERN
C#CCOCCOC(=O)/C=C/COC	853913612	582500741	/nfs/dbraw/zinc/50/07/41/582500741.db2.gz	ABCOJQOVYZVKSU-SNAWJCMRSA-N	0	0	198.218	0.382	10	30		ACEERN
C#CC[C@@H](COC)OC(=O)CCF	893260902	582501017	/nfs/dbraw/zinc/50/10/17/582501017.db2.gz	PHTNXLJCIZKXDB-QMMMGPOBSA-N	0	0	188.198	0.928	10	30		ACEERN
C[C@@H](O)CN(C)NC=C1CC1(F)F	841652118	582501077	/nfs/dbraw/zinc/50/10/77/582501077.db2.gz	RJFKEZQGMCCHQF-RNFRBKRXSA-N	0	0	192.209	0.940	10	30		ACEERN
C=C[C@H](OC(=O)CCF)C(=O)OC	893288225	582501085	/nfs/dbraw/zinc/50/10/85/582501085.db2.gz	YZXKDWDUDXAZLE-LURJTMIESA-N	0	0	190.170	0.617	10	30		ACEERN
C#CC[C@H](COC)OC(=O)CCF	893260901	582501106	/nfs/dbraw/zinc/50/11/06/582501106.db2.gz	PHTNXLJCIZKXDB-MRVPVSSYSA-N	0	0	188.198	0.928	10	30		ACEERN
C[C@H](O)CN(C)NC=C1CC1(F)F	841652105	582501137	/nfs/dbraw/zinc/50/11/37/582501137.db2.gz	RJFKEZQGMCCHQF-BQBZGAKWSA-N	0	0	192.209	0.940	10	30		ACEERN
C[C@@H](O)CN(C)NC=C1CC1(F)F	841652290	582501178	/nfs/dbraw/zinc/50/11/78/582501178.db2.gz	RJFKEZQGMCCHQF-RQJHMYQMSA-N	0	0	192.209	0.940	10	30		ACEERN
CCO/C=C\C(=O)OCC#CCOC	840585800	582501186	/nfs/dbraw/zinc/50/11/86/582501186.db2.gz	RQJPLNBZNXEMPZ-TWGQIWQCSA-N	0	0	198.218	0.730	10	30		ACEERN
N#CC1(CC(=O)NN2CCCC2)CC1	854327560	582501222	/nfs/dbraw/zinc/50/12/22/582501222.db2.gz	QCCKTIWLECZJBU-UHFFFAOYSA-N	0	0	193.250	0.807	10	30		ACEERN
C[C@H](O)CN(C)NC=C1CC1(F)F	841652109	582501236	/nfs/dbraw/zinc/50/12/36/582501236.db2.gz	RJFKEZQGMCCHQF-NKWVEPMBSA-N	0	0	192.209	0.940	10	30		ACEERN
CCO/C=C/C(=O)OCC#CCOC	840585792	582501295	/nfs/dbraw/zinc/50/12/95/582501295.db2.gz	RQJPLNBZNXEMPZ-RMKNXTFCSA-N	0	0	198.218	0.730	10	30		ACEERN
C=C[C@@H](OC(=O)CCF)C(=O)OC	893288226	582501430	/nfs/dbraw/zinc/50/14/30/582501430.db2.gz	YZXKDWDUDXAZLE-ZCFIWIBFSA-N	0	0	190.170	0.617	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C/C=C(\C)C=C	854773148	582501713	/nfs/dbraw/zinc/50/17/13/582501713.db2.gz	GCYWVPHBCSOGCO-ZKXNXJMVSA-N	0	0	193.246	0.619	10	30		ACEERN
C#C[C@H](CO)NC(=O)C/C=C(/C)C=C	854773124	582501751	/nfs/dbraw/zinc/50/17/51/582501751.db2.gz	GCYWVPHBCSOGCO-ABRRARGCSA-N	0	0	193.246	0.619	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1[nH]ccc1C	854775408	582501773	/nfs/dbraw/zinc/50/17/73/582501773.db2.gz	KOBPJRCFIXONOK-QMMMGPOBSA-N	0	0	192.218	0.047	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCC(C)C	854777454	582501795	/nfs/dbraw/zinc/50/17/95/582501795.db2.gz	COCYVDGFFGYNEQ-JTQLQIEISA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)C/C=C(\C)C=C	854773128	582501884	/nfs/dbraw/zinc/50/18/84/582501884.db2.gz	GCYWVPHBCSOGCO-OLKPEBQYSA-N	0	0	193.246	0.619	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1[nH]ccc1C	854775407	582502021	/nfs/dbraw/zinc/50/20/21/582502021.db2.gz	KOBPJRCFIXONOK-MRVPVSSYSA-N	0	0	192.218	0.047	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C/C=C(/C)C=C	854773125	582502054	/nfs/dbraw/zinc/50/20/54/582502054.db2.gz	GCYWVPHBCSOGCO-MBACFSSFSA-N	0	0	193.246	0.619	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCC(C)C	854777455	582502131	/nfs/dbraw/zinc/50/21/31/582502131.db2.gz	COCYVDGFFGYNEQ-SNVBAGLBSA-N	0	0	197.278	0.923	10	30		ACEERN
CC(C)(C)C#CC(=O)N[C@H](C#N)CO	854868004	582502137	/nfs/dbraw/zinc/50/21/37/582502137.db2.gz	JWIBFPRKYIDARG-MRVPVSSYSA-N	0	0	194.234	0.037	10	30		ACEERN
C#CCOC(=O)/C=C\OCC	840591451	582502333	/nfs/dbraw/zinc/50/23/33/582502333.db2.gz	RWNZYHJRJKFRGT-ALCCZGGFSA-N	0	0	154.165	0.713	10	30		ACEERN
C#CCOC(=O)/C=C/OCC	840591547	582502359	/nfs/dbraw/zinc/50/23/59/582502359.db2.gz	RWNZYHJRJKFRGT-FNORWQNLSA-N	0	0	154.165	0.713	10	30		ACEERN
C#CCONC(=O)[C@@H]1CC[C@@H](OC)C1	855606782	582502951	/nfs/dbraw/zinc/50/29/51/582502951.db2.gz	PGBUIBHRBVQDEN-RKDXNWHRSA-N	0	0	197.234	0.483	10	30		ACEERN
C#CCONC(=O)[C@H]1CC[C@@H](OC)C1	855606780	582502990	/nfs/dbraw/zinc/50/29/90/582502990.db2.gz	PGBUIBHRBVQDEN-DTWKUNHWSA-N	0	0	197.234	0.483	10	30		ACEERN
C#CCONC(=O)C1=CCCC1	855606411	582503306	/nfs/dbraw/zinc/50/33/06/582503306.db2.gz	HOSRJETTXJBKAT-UHFFFAOYSA-N	0	0	165.192	0.778	10	30		ACEERN
C#CCONC(=O)[C@H]1CC[C@H](OC)C1	855606781	582503017	/nfs/dbraw/zinc/50/30/17/582503017.db2.gz	PGBUIBHRBVQDEN-IUCAKERBSA-N	0	0	197.234	0.483	10	30		ACEERN
C=CCOCC(=O)N[C@@H]1CCCOC1	591996400	582505115	/nfs/dbraw/zinc/50/51/15/582505115.db2.gz	IKXGNJHHMFSNNF-SECBINFHSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCOCC(=O)N[C@H]1CCCOC1	591996404	582505121	/nfs/dbraw/zinc/50/51/21/582505121.db2.gz	IKXGNJHHMFSNNF-VIFPVBQESA-N	0	0	199.250	0.484	10	30		ACEERN
CC1CN(c2ncncc2C#N)C1	591931794	582505135	/nfs/dbraw/zinc/50/51/35/582505135.db2.gz	PYFQRMHSGJXECF-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
CCn1nc(C)cc1C(=O)OCC#N	726020224	582507524	/nfs/dbraw/zinc/50/75/24/582507524.db2.gz	WFCYRAHEYFHUQQ-UHFFFAOYSA-N	0	0	193.206	0.892	10	30		ACEERN
C#CCCOC(=O)c1c(C)cnn1C	840633585	582507552	/nfs/dbraw/zinc/50/75/52/582507552.db2.gz	HBBWELMRRIVQMV-UHFFFAOYSA-N	0	0	192.218	0.909	10	30		ACEERN
CCC#CCOC(=O)CC1OCCO1	893839998	582508186	/nfs/dbraw/zinc/50/81/86/582508186.db2.gz	GEUBPMJLCNVSPS-UHFFFAOYSA-N	0	0	198.218	0.706	10	30		ACEERN
C#CCO[C@H](C)C(=O)OCC#CCC	893840025	582508239	/nfs/dbraw/zinc/50/82/39/582508239.db2.gz	GXMUYIBWADSIDA-SNVBAGLBSA-N	0	0	194.230	0.981	10	30		ACEERN
CCC#CCOC(=O)c1ncn(C)n1	893839898	582508249	/nfs/dbraw/zinc/50/82/49/582508249.db2.gz	CPJLEXPZKZIQSE-UHFFFAOYSA-N	0	0	193.206	0.385	10	30		ACEERN
C#CCO[C@@H](C)C(=O)OCC#CCC	893840024	582508273	/nfs/dbraw/zinc/50/82/73/582508273.db2.gz	GXMUYIBWADSIDA-JTQLQIEISA-N	0	0	194.230	0.981	10	30		ACEERN
C=CCOCC(=O)N[C@H](C)C(F)F	894049155	582509957	/nfs/dbraw/zinc/50/99/57/582509957.db2.gz	GHJVODHTJSDWSR-ZCFIWIBFSA-N	0	0	193.193	0.959	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C)C(F)F	894049154	582510027	/nfs/dbraw/zinc/51/00/27/582510027.db2.gz	GHJVODHTJSDWSR-LURJTMIESA-N	0	0	193.193	0.959	10	30		ACEERN
C(=NN1CCOCC1)c1cncnc1	814696916	582510991	/nfs/dbraw/zinc/51/09/91/582510991.db2.gz	ZHMSIDOMHLIFOO-UHFFFAOYSA-N	0	0	192.222	0.143	10	30		ACEERN
C#CCN(C)CCN(C#N)CC	878499991	582512034	/nfs/dbraw/zinc/51/20/34/582512034.db2.gz	AAWZJGYSDDNGCK-UHFFFAOYSA-N	0	0	165.240	0.354	10	30		ACEERN
CCc1noc(C#N)n1	205349560	582512781	/nfs/dbraw/zinc/51/27/81/582512781.db2.gz	HSJUGVPLLNDNNW-UHFFFAOYSA-N	0	0	123.115	0.504	10	30		ACEERN
COC(=O)[C@H](N)CCCC#N	205072063	582513069	/nfs/dbraw/zinc/51/30/69/582513069.db2.gz	JCRNFHUXFHHUBL-ZCFIWIBFSA-N	0	0	156.185	0.181	10	30		ACEERN
C=CCCNc1cnc(CO)cn1	894518539	582516349	/nfs/dbraw/zinc/51/63/49/582516349.db2.gz	GCAMZLPNNYHMLJ-UHFFFAOYSA-N	0	0	179.223	0.957	10	30		ACEERN
C=C1CN(c2c([N+](=O)[O-])cnn2C)C1	894535065	582516867	/nfs/dbraw/zinc/51/68/67/582516867.db2.gz	HDROBDFTPWFPIL-UHFFFAOYSA-N	0	0	194.194	0.705	10	30		ACEERN
Cc1ccnc(N)c1CNCCC#N	894579163	582516993	/nfs/dbraw/zinc/51/69/93/582516993.db2.gz	HFYHDFRTIBSASV-UHFFFAOYSA-N	0	0	190.250	0.976	10	30		ACEERN
CCn1cc(C=NOCCOC)cn1	748790919	582521945	/nfs/dbraw/zinc/52/19/45/582521945.db2.gz	CFADLIIGPLTGRN-UHFFFAOYSA-N	0	0	197.238	0.900	10	30		ACEERN
C#CCN(C)C(=O)CSC	130691912	582522680	/nfs/dbraw/zinc/52/26/80/582522680.db2.gz	YEFFSFRCEGCZQZ-UHFFFAOYSA-N	0	0	157.238	0.441	10	30		ACEERN
C#CCCNC(=O)c1cncc(F)c1	133268257	582523045	/nfs/dbraw/zinc/52/30/45/582523045.db2.gz	FGGUAUCKXGBMTO-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C#CC1(F)CN(C(=O)C2(F)CC2)C1	881938631	582523356	/nfs/dbraw/zinc/52/33/56/582523356.db2.gz	SIVOHYWKCVJGRT-UHFFFAOYSA-N	0	0	185.173	0.672	10	30		ACEERN
C#CC1(F)CN(C(=O)c2ncc[nH]2)C1	881937399	582523458	/nfs/dbraw/zinc/52/34/58/582523458.db2.gz	AADXNEMMXZOFSE-UHFFFAOYSA-N	0	0	193.181	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](C)OC)C1	881945000	582523521	/nfs/dbraw/zinc/52/35/21/582523521.db2.gz	AAOCIHAMPBZNLW-SSDOTTSWSA-N	0	0	185.198	0.205	10	30		ACEERN
C#CC1(F)CN(C(=O)C2(C)COC2)C1	881940409	582523611	/nfs/dbraw/zinc/52/36/11/582523611.db2.gz	YLJVTFJCJQXUSJ-UHFFFAOYSA-N	0	0	197.209	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](C)OC)C1	881945001	582523719	/nfs/dbraw/zinc/52/37/19/582523719.db2.gz	AAOCIHAMPBZNLW-ZETCQYMHSA-N	0	0	185.198	0.205	10	30		ACEERN
CCOCCON=Cc1cn(C)cn1	794535124	582523933	/nfs/dbraw/zinc/52/39/33/582523933.db2.gz	FZZFNPXJQPYDLW-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
CCOCCn1ccnc1C#N	87343122	582524093	/nfs/dbraw/zinc/52/40/93/582524093.db2.gz	YAMKHNXLRQGIQJ-UHFFFAOYSA-N	0	0	165.196	0.791	10	30		ACEERN
COCCCNN=Cc1cccn1C	794543681	582524095	/nfs/dbraw/zinc/52/40/95/582524095.db2.gz	IMNWMZNQOGAUBE-UHFFFAOYSA-N	0	0	195.266	0.985	10	30		ACEERN
C#CCOC(=O)C(C)(C)OC(C)=O	142039641	582524111	/nfs/dbraw/zinc/52/41/11/582524111.db2.gz	HZJYOAYQAUSDCF-UHFFFAOYSA-N	0	0	184.191	0.505	10	30		ACEERN
N#Cc1nccn1Cc1ccno1	87343159	582524392	/nfs/dbraw/zinc/52/43/92/582524392.db2.gz	JZJXYVKLQMUGIE-UHFFFAOYSA-N	0	0	174.163	0.791	10	30		ACEERN
COCCCNN=Cc1nc[nH]c1C	794543392	582524419	/nfs/dbraw/zinc/52/44/19/582524419.db2.gz	FDFLFUQFEGPQJM-UHFFFAOYSA-N	0	0	196.254	0.678	10	30		ACEERN
C=CCCCC(=O)OCCO	141996266	582524428	/nfs/dbraw/zinc/52/44/28/582524428.db2.gz	BQCYZHHYUCMPIC-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
COCCOCCn1ccnc1C#N	87343126	582524431	/nfs/dbraw/zinc/52/44/31/582524431.db2.gz	YISIQNVPEZBJGN-UHFFFAOYSA-N	0	0	195.222	0.418	10	30		ACEERN
C=CCNC(=O)Cn1ccnc1C#N	87343130	582524433	/nfs/dbraw/zinc/52/44/33/582524433.db2.gz	HIJYESALHGHESI-UHFFFAOYSA-N	0	0	190.206	0.057	10	30		ACEERN
CON(C)C(=O)c1ccc(C#N)nc1	142699907	582525025	/nfs/dbraw/zinc/52/50/25/582525025.db2.gz	HECVRQXTKBETFF-UHFFFAOYSA-N	0	0	191.190	0.587	10	30		ACEERN
C=CCNN=C(CC)Cn1cncn1	794993836	582525759	/nfs/dbraw/zinc/52/57/59/582525759.db2.gz	JAHJFHHSIJNDMN-UHFFFAOYSA-N	0	0	193.254	0.820	10	30		ACEERN
C#CCSCC(=O)N(C)OC	895445352	582528398	/nfs/dbraw/zinc/52/83/98/582528398.db2.gz	GKFXRPWULOVEPL-UHFFFAOYSA-N	0	0	173.237	0.373	10	30		ACEERN
C#CCN(C)Cc1nc(CC)no1	727831470	582532188	/nfs/dbraw/zinc/53/21/88/582532188.db2.gz	DHDZILILRQFCMQ-UHFFFAOYSA-N	0	0	179.223	0.697	10	30		ACEERN
C=CC(C)(C)NC(=O)NCC#CCO	896141926	582532694	/nfs/dbraw/zinc/53/26/94/582532694.db2.gz	ASNYVQZXGQFWBX-UHFFFAOYSA-N	0	0	196.250	0.246	10	30		ACEERN
N#CCOC(=O)CCN1CCCC1=O	727911768	582535098	/nfs/dbraw/zinc/53/50/98/582535098.db2.gz	BVLCQKJBNWPERB-UHFFFAOYSA-N	0	0	196.206	0.066	10	30		ACEERN
CC(C)[C@@H](O)C(=O)N[C@H](C#N)C1CC1	796298417	582536152	/nfs/dbraw/zinc/53/61/52/582536152.db2.gz	FNBNUAURVODWNV-RKDXNWHRSA-N	0	0	196.250	0.422	10	30		ACEERN
CC(C)[C@@H](O)C(=O)N[C@@H](C#N)C1CC1	796298409	582536180	/nfs/dbraw/zinc/53/61/80/582536180.db2.gz	FNBNUAURVODWNV-DTWKUNHWSA-N	0	0	196.250	0.422	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](OC(C)=O)C1	897012835	582537729	/nfs/dbraw/zinc/53/77/29/582537729.db2.gz	CTCXKHJHXLEJPU-SECBINFHSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CC(=O)N1CC2(C1)CC(F)(F)C2	896945757	582537805	/nfs/dbraw/zinc/53/78/05/582537805.db2.gz	ACVRYTPWWXCJDD-UHFFFAOYSA-N	0	0	185.173	0.877	10	30		ACEERN
C#CC(=O)N1CCC[C@H](OC(C)=O)C1	897012836	582537935	/nfs/dbraw/zinc/53/79/35/582537935.db2.gz	CTCXKHJHXLEJPU-VIFPVBQESA-N	0	0	195.218	0.174	10	30		ACEERN
CC#CCN(C)Cc1cncnc1	897166892	582538783	/nfs/dbraw/zinc/53/87/83/582538783.db2.gz	TXMAOLCABWNMGE-UHFFFAOYSA-N	0	0	175.235	0.932	10	30		ACEERN
C=CCOCC(=O)OCC=C	145175899	582541536	/nfs/dbraw/zinc/54/15/36/582541536.db2.gz	CGZJRVGJXULZDI-UHFFFAOYSA-N	0	0	156.181	0.918	10	30		ACEERN
C#CCNC(=O)OCCC	145589205	582542378	/nfs/dbraw/zinc/54/23/78/582542378.db2.gz	HANYYZWCHDQMAA-UHFFFAOYSA-N	0	0	141.170	0.756	10	30		ACEERN
N#Cc1cnnc(NCC2COC2)c1	527531980	582542419	/nfs/dbraw/zinc/54/24/19/582542419.db2.gz	FONBLCUBAUSGAZ-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
C#C[C@@H]1CCCCN1c1nnnn1C	897359995	582542629	/nfs/dbraw/zinc/54/26/29/582542629.db2.gz	RVDXRPGZOOLQQL-MRVPVSSYSA-N	0	0	191.238	0.202	10	30		ACEERN
C#C[C@H]1CCCCN1c1ncnn1C	897361085	582542734	/nfs/dbraw/zinc/54/27/34/582542734.db2.gz	YPMVBRMRCOGJDZ-VIFPVBQESA-N	0	0	190.250	0.807	10	30		ACEERN
C#C[C@H]1CCCCN1c1nnnn1C	897359996	582542766	/nfs/dbraw/zinc/54/27/66/582542766.db2.gz	RVDXRPGZOOLQQL-QMMMGPOBSA-N	0	0	191.238	0.202	10	30		ACEERN
C#C[C@@H]1CCCCN1c1ncnn1C	897361084	582543000	/nfs/dbraw/zinc/54/30/00/582543000.db2.gz	YPMVBRMRCOGJDZ-SECBINFHSA-N	0	0	190.250	0.807	10	30		ACEERN
C#CCCOC(=O)Cn1cc(C)cn1	729074128	582543936	/nfs/dbraw/zinc/54/39/36/582543936.db2.gz	CVPWLOPDWHJMHU-UHFFFAOYSA-N	0	0	192.218	0.758	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)C(=C)CO)C1	862574612	582545338	/nfs/dbraw/zinc/54/53/38/582545338.db2.gz	LMZWNOHWLFHWNA-SNVBAGLBSA-N	0	0	193.246	0.407	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)C#CC)C1	862574613	582545409	/nfs/dbraw/zinc/54/54/09/582545409.db2.gz	LNPMIPVEQUETQG-JTQLQIEISA-N	0	0	175.231	0.882	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)C(=C)CO)C1	862574611	582545433	/nfs/dbraw/zinc/54/54/33/582545433.db2.gz	LMZWNOHWLFHWNA-JTQLQIEISA-N	0	0	193.246	0.407	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)C#CC)C1	862574614	582545461	/nfs/dbraw/zinc/54/54/61/582545461.db2.gz	LNPMIPVEQUETQG-SNVBAGLBSA-N	0	0	175.231	0.882	10	30		ACEERN
C=CCNN=Cc1nnc(C)s1	863112487	582546151	/nfs/dbraw/zinc/54/61/51/582546151.db2.gz	ULCLXNPUIHVJKB-UHFFFAOYSA-N	0	0	182.252	0.956	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC[C@@H]2CO)C1	889159542	582546467	/nfs/dbraw/zinc/54/64/67/582546467.db2.gz	IZACZTDEXLXREV-SECBINFHSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC[C@H]2CO)C1	889159543	582546785	/nfs/dbraw/zinc/54/67/85/582546785.db2.gz	IZACZTDEXLXREV-VIFPVBQESA-N	0	0	195.262	0.936	10	30		ACEERN
C=CCOC(=O)CCCCC(N)=O	201437233	582546977	/nfs/dbraw/zinc/54/69/77/582546977.db2.gz	ZIOMDRYSKLSORY-UHFFFAOYSA-N	0	0	185.223	0.761	10	30		ACEERN
CCOC(=O)C#C[C@@H]1CCCO1	260605802	582547945	/nfs/dbraw/zinc/54/79/45/582547945.db2.gz	YZHWLJUOBRTCFE-QMMMGPOBSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCONC(=O)c1cc(CC)on1	897811365	582548609	/nfs/dbraw/zinc/54/86/09/582548609.db2.gz	ABYDRJGOGOEIFE-UHFFFAOYSA-N	0	0	194.190	0.532	10	30		ACEERN
C#CCONC(=O)C1(C2CC2)CC1	897811445	582548729	/nfs/dbraw/zinc/54/87/29/582548729.db2.gz	CAUUSWKTYUCTOH-UHFFFAOYSA-N	0	0	179.219	0.858	10	30		ACEERN
O=C(NCC#CCO)C1(C2CC2)CC1	897675130	582548769	/nfs/dbraw/zinc/54/87/69/582548769.db2.gz	RPWKZVTUDXDHHV-UHFFFAOYSA-N	0	0	193.246	0.289	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1C[C@H](C)CO1	897861518	582549391	/nfs/dbraw/zinc/54/93/91/582549391.db2.gz	IHAUVVKBZWSERR-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1C[C@@H](C)CO1	897861517	582549607	/nfs/dbraw/zinc/54/96/07/582549607.db2.gz	IHAUVVKBZWSERR-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1C[C@H](C)CO1	897861519	582549734	/nfs/dbraw/zinc/54/97/34/582549734.db2.gz	IHAUVVKBZWSERR-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H]1CO[C@@H](C(=O)N2CC(C#N)C2)C1	897842980	582549789	/nfs/dbraw/zinc/54/97/89/582549789.db2.gz	KDKLKHYDIKRJGB-IONNQARKSA-N	0	0	194.234	0.393	10	30		ACEERN
C[C@@H]1CO[C@H](C(=O)N2CC(C#N)C2)C1	897842979	582549798	/nfs/dbraw/zinc/54/97/98/582549798.db2.gz	KDKLKHYDIKRJGB-CBAPKCEASA-N	0	0	194.234	0.393	10	30		ACEERN
C#CCSCC(=O)N(C)CC#CC	897861145	582549801	/nfs/dbraw/zinc/54/98/01/582549801.db2.gz	DIQNUECUCFVJGW-UHFFFAOYSA-N	0	0	195.287	0.835	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1C[C@@H](C)CO1	897861520	582549835	/nfs/dbraw/zinc/54/98/35/582549835.db2.gz	IHAUVVKBZWSERR-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@H]1CO[C@H](C(=O)N2CC(C#N)C2)C1	897842978	582549921	/nfs/dbraw/zinc/54/99/21/582549921.db2.gz	KDKLKHYDIKRJGB-APPZFPTMSA-N	0	0	194.234	0.393	10	30		ACEERN
C[C@H]1CO[C@@H](C(=O)N2CC(C#N)C2)C1	897842981	582549949	/nfs/dbraw/zinc/54/99/49/582549949.db2.gz	KDKLKHYDIKRJGB-VXNVDRBHSA-N	0	0	194.234	0.393	10	30		ACEERN
CC#CCn1ncc(N(C)C)cc1=O	585384727	582551739	/nfs/dbraw/zinc/55/17/39/582551739.db2.gz	CKFNTZRQDCCGNV-UHFFFAOYSA-N	0	0	191.234	0.333	10	30		ACEERN
C=CC(C)(C)NCc1cnn(C)n1	898460169	582554661	/nfs/dbraw/zinc/55/46/61/582554661.db2.gz	FWFGWKVRGUXYQJ-UHFFFAOYSA-N	0	0	180.255	0.869	10	30		ACEERN
C=CC(C)(C)NCc1ncnn1C	898460986	582555598	/nfs/dbraw/zinc/55/55/98/582555598.db2.gz	XNPRMVRUBHSMJQ-UHFFFAOYSA-N	0	0	180.255	0.869	10	30		ACEERN
C=C1CN(C(=O)C2=COCCO2)C1	898690857	582555607	/nfs/dbraw/zinc/55/56/07/582555607.db2.gz	BOBWWFLRXLQLQW-UHFFFAOYSA-N	0	0	181.191	0.273	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCO[C@@H]2C)C1	898699250	582555311	/nfs/dbraw/zinc/55/53/11/582555311.db2.gz	CVCUGSNRCAVESJ-BDAKNGLRSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCCCO2)C1	898699202	582555374	/nfs/dbraw/zinc/55/53/74/582555374.db2.gz	AOGDIRVGHAWTAF-SECBINFHSA-N	0	0	181.235	0.954	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCO[C@H]2C)C1	898699251	582555468	/nfs/dbraw/zinc/55/54/68/582555468.db2.gz	CVCUGSNRCAVESJ-DTWKUNHWSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)c2cnn(C)c2)C1	898690963	582555507	/nfs/dbraw/zinc/55/55/07/582555507.db2.gz	GCGIGGATGPDGLA-UHFFFAOYSA-N	0	0	177.207	0.432	10	30		ACEERN
C=C1CN(C(=O)c2cnc(C)cn2)C1	898691013	582555540	/nfs/dbraw/zinc/55/55/40/582555540.db2.gz	IESAKXAOWXCNHB-UHFFFAOYSA-N	0	0	189.218	0.797	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCO[C@H]2C)C1	898699252	582555849	/nfs/dbraw/zinc/55/58/49/582555849.db2.gz	CVCUGSNRCAVESJ-IUCAKERBSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCCCO2)C1	898699203	582555861	/nfs/dbraw/zinc/55/58/61/582555861.db2.gz	AOGDIRVGHAWTAF-VIFPVBQESA-N	0	0	181.235	0.954	10	30		ACEERN
C=C1CN(C(=O)CSC)C1	898691689	582555873	/nfs/dbraw/zinc/55/58/73/582555873.db2.gz	ASIDMCDRUZJHFE-UHFFFAOYSA-N	0	0	157.238	0.748	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCO[C@@H]2C)C1	898699253	582555887	/nfs/dbraw/zinc/55/58/87/582555887.db2.gz	CVCUGSNRCAVESJ-RKDXNWHRSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)c2ccc(C)nn2)C1	898702918	582556116	/nfs/dbraw/zinc/55/61/16/582556116.db2.gz	FQSOLYPBYXZZNS-UHFFFAOYSA-N	0	0	189.218	0.797	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2C[C@@H](C)CO2)C1	898705005	582556150	/nfs/dbraw/zinc/55/61/50/582556150.db2.gz	CHZFWRMJLSUVKJ-APPZFPTMSA-N	0	0	181.235	0.810	10	30		ACEERN
C#CCSCC(=O)N1CC(=C)C1	898705088	582556164	/nfs/dbraw/zinc/55/61/64/582556164.db2.gz	CUHCFHCJPYFNEG-UHFFFAOYSA-N	0	0	181.260	0.751	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N1CC(=C)C1	898702818	582556181	/nfs/dbraw/zinc/55/61/81/582556181.db2.gz	BOUUQDBDZCDJBS-ZJUUUORDSA-N	0	0	193.246	0.976	10	30		ACEERN
C=C1CN(C(=O)C2(OC)CC2)C1	898703487	582556184	/nfs/dbraw/zinc/55/61/84/582556184.db2.gz	QJFOVAGILQDSBA-UHFFFAOYSA-N	0	0	167.208	0.564	10	30		ACEERN
C=C1CN(C(=O)c2ncc[nH]2)C1	898702841	582556187	/nfs/dbraw/zinc/55/61/87/582556187.db2.gz	CCTZXIRYZBRQRN-UHFFFAOYSA-N	0	0	163.180	0.422	10	30		ACEERN
C=C1CN(C(=O)c2conc2C)C1	898703003	582556195	/nfs/dbraw/zinc/55/61/95/582556195.db2.gz	IBESALDCOJEPDJ-UHFFFAOYSA-N	0	0	178.191	0.995	10	30		ACEERN
C=C1CN(C(=O)Cn2cncc2C)C1	898705950	582556198	/nfs/dbraw/zinc/55/61/98/582556198.db2.gz	QSQZMJTYQPZQHJ-UHFFFAOYSA-N	0	0	191.234	0.590	10	30		ACEERN
C=C1CN(C(=O)[C@H]2C[C@H](C)CO2)C1	898705007	582556213	/nfs/dbraw/zinc/55/62/13/582556213.db2.gz	CHZFWRMJLSUVKJ-IONNQARKSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)Cn2nccc2C)C1	898705252	582556222	/nfs/dbraw/zinc/55/62/22/582556222.db2.gz	BMJJAXAHUFNKSF-UHFFFAOYSA-N	0	0	191.234	0.590	10	30		ACEERN
C=C1CN(C(=O)c2cnnn2CC)C1	898703488	582556267	/nfs/dbraw/zinc/55/62/67/582556267.db2.gz	HYHZYGPEQGFSOC-UHFFFAOYSA-N	0	0	192.222	0.310	10	30		ACEERN
C=C1CN(C(=O)c2cnn(CC)n2)C1	898703887	582556270	/nfs/dbraw/zinc/55/62/70/582556270.db2.gz	LTZDFSOAFIMESN-UHFFFAOYSA-N	0	0	192.222	0.310	10	30		ACEERN
C=C1CN(C(=O)C2(F)CC2)C1	898703282	582556307	/nfs/dbraw/zinc/55/63/07/582556307.db2.gz	LOFCEWHWXDZNQP-UHFFFAOYSA-N	0	0	155.172	0.887	10	30		ACEERN
C=C1CN(C(=O)[C@H]2C[C@@H](C)CO2)C1	898705008	582556317	/nfs/dbraw/zinc/55/63/17/582556317.db2.gz	CHZFWRMJLSUVKJ-VXNVDRBHSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C1	898705629	582556334	/nfs/dbraw/zinc/55/63/34/582556334.db2.gz	JEGMABPWGNMMBK-BRPSZJMVSA-N	0	0	179.219	0.277	10	30		ACEERN
C=C1CN(C(=O)[C@H]2C[C@@H](O)C2)C1	898705260	582556352	/nfs/dbraw/zinc/55/63/52/582556352.db2.gz	BXWANZAEXIOFPU-OCAPTIKFSA-N	0	0	167.208	0.156	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2C[C@H](C)CO2)C1	898705006	582556498	/nfs/dbraw/zinc/55/64/98/582556498.db2.gz	CHZFWRMJLSUVKJ-CBAPKCEASA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCC(=O)O2)C1	898705872	582556558	/nfs/dbraw/zinc/55/65/58/582556558.db2.gz	OMHNBJDBYARIGT-SSDOTTSWSA-N	0	0	181.191	0.090	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCCOC2)C1	898694403	582556653	/nfs/dbraw/zinc/55/66/53/582556653.db2.gz	HNVBXXZLGFGUKG-SECBINFHSA-N	0	0	181.235	0.811	10	30		ACEERN
C=C1CN(C(=O)Cc2cnc(C)o2)C1	898706602	582556658	/nfs/dbraw/zinc/55/66/58/582556658.db2.gz	RTDKGCXLAHAVFF-UHFFFAOYSA-N	0	0	192.218	0.924	10	30		ACEERN
C=C1CN(C(=O)[C@H]2C[C@H]2OCC)C1	898695439	582556728	/nfs/dbraw/zinc/55/67/28/582556728.db2.gz	AWTNJGAIEVUOKF-DTWKUNHWSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)c2c[nH]cn2)C1	898694263	582556756	/nfs/dbraw/zinc/55/67/56/582556756.db2.gz	BROGZNHQZRTVKD-UHFFFAOYSA-N	0	0	163.180	0.422	10	30		ACEERN
C=C1CN(C(=O)COCCOCC)C1	898695887	582556802	/nfs/dbraw/zinc/55/68/02/582556802.db2.gz	MOSXFMDVTWJNSQ-UHFFFAOYSA-N	0	0	199.250	0.438	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCCOC2)C1	898694404	582556821	/nfs/dbraw/zinc/55/68/21/582556821.db2.gz	HNVBXXZLGFGUKG-VIFPVBQESA-N	0	0	181.235	0.811	10	30		ACEERN
C=C1CN(C(=O)[C@H]2C[C@@H]2OCC)C1	898695440	582556824	/nfs/dbraw/zinc/55/68/24/582556824.db2.gz	AWTNJGAIEVUOKF-IUCAKERBSA-N	0	0	181.235	0.810	10	30		ACEERN
C=CCOCC(=O)N1CC(=C)C1	898694392	582556851	/nfs/dbraw/zinc/55/68/51/582556851.db2.gz	HKWRCNMUPXRIAU-UHFFFAOYSA-N	0	0	167.208	0.587	10	30		ACEERN
C=C1CN(C(=O)c2ocnc2C)C1	898698212	582556856	/nfs/dbraw/zinc/55/68/56/582556856.db2.gz	HJKDAMOUDRVXMV-UHFFFAOYSA-N	0	0	178.191	0.995	10	30		ACEERN
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C=C1CN(C(=O)Cc2cnn(C)c2)C1	898694229	582556879	/nfs/dbraw/zinc/55/68/79/582556879.db2.gz	BEACWYMGHUDYOH-UHFFFAOYSA-N	0	0	191.234	0.361	10	30		ACEERN
C=C1CN(C(=O)[C@]2(C)CCC(=O)N2)C1	898706659	582556897	/nfs/dbraw/zinc/55/68/97/582556897.db2.gz	UBAKKFGBORPKSN-JTQLQIEISA-N	0	0	194.234	0.054	10	30		ACEERN
C=C1CN(C(=O)CCOCCOC)C1	898695682	582556977	/nfs/dbraw/zinc/55/69/77/582556977.db2.gz	GZQOYDPAFWVKOQ-UHFFFAOYSA-N	0	0	199.250	0.438	10	30		ACEERN
C=C1CN(C(=O)COC2CC2)C1	898706726	582557000	/nfs/dbraw/zinc/55/70/00/582557000.db2.gz	VYYUSCLTNLFLMC-UHFFFAOYSA-N	0	0	167.208	0.564	10	30		ACEERN
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C=C1CN(C(=O)CCOCC)C1	898694380	582557151	/nfs/dbraw/zinc/55/71/51/582557151.db2.gz	GZBKPRQUBWQTNC-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
C=C1CN(C(=O)c2nonc2C)C1	898696279	582557171	/nfs/dbraw/zinc/55/71/71/582557171.db2.gz	DUBJGRLGPLOTEV-UHFFFAOYSA-N	0	0	179.179	0.390	10	30		ACEERN
C=CCCOCC(=O)N1CC(=C)C1	898695452	582557175	/nfs/dbraw/zinc/55/71/75/582557175.db2.gz	BAOHXVFKQFXUFK-UHFFFAOYSA-N	0	0	181.235	0.978	10	30		ACEERN
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C=C1CN(C(=O)COCC(F)F)C1	898706322	582557229	/nfs/dbraw/zinc/55/72/29/582557229.db2.gz	XECDWGRMIRODNP-UHFFFAOYSA-N	0	0	191.177	0.667	10	30		ACEERN
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C#CC(=O)N[C@@H]1CCCO[C@H]1C=C	899152406	582557482	/nfs/dbraw/zinc/55/74/82/582557482.db2.gz	FFYOUMQTCWHEPW-BDAKNGLRSA-N	0	0	179.219	0.469	10	30		ACEERN
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C#CC(=O)NCCCC1CCOCC1	899144832	582557850	/nfs/dbraw/zinc/55/78/50/582557850.db2.gz	OFHNRZVYRJMDOQ-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
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C#CCSCC(=O)Nn1cccn1	899133194	582557923	/nfs/dbraw/zinc/55/79/23/582557923.db2.gz	ICAAZJKUCYRYJG-UHFFFAOYSA-N	0	0	195.247	0.320	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@@H](CC)C1	899167319	582558076	/nfs/dbraw/zinc/55/80/76/582558076.db2.gz	KSUIQFFCCPCBBD-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(=O)OC(C)C	899155462	582558100	/nfs/dbraw/zinc/55/81/00/582558100.db2.gz	CBSRKJYJOVRGBJ-ZETCQYMHSA-N	0	0	183.207	0.076	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@H](O)C(C)C	899163311	582558210	/nfs/dbraw/zinc/55/82/10/582558210.db2.gz	DPVIERXRSXCWIL-PSASIEDQSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CC(=O)Nc1nccn1CC	899164902	582558236	/nfs/dbraw/zinc/55/82/36/582558236.db2.gz	WOSBMMIZNXUGFF-UHFFFAOYSA-N	0	0	163.180	0.475	10	30		ACEERN
C#CC(=O)Nc1nc2n(n1)CCCC2	899157950	582558248	/nfs/dbraw/zinc/55/82/48/582558248.db2.gz	GNOAOMSXZCDOQF-UHFFFAOYSA-N	0	0	190.206	0.186	10	30		ACEERN
C#CC(=O)NC1CCC(COC)CC1	899163586	582558257	/nfs/dbraw/zinc/55/82/57/582558257.db2.gz	HNNFVALZQRQGPY-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@H](O)C(C)C	899163314	582558272	/nfs/dbraw/zinc/55/82/72/582558272.db2.gz	DPVIERXRSXCWIL-WCBMZHEXSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CC(=O)N[C@@H](C)C1(OC)CCC1	899163096	582558275	/nfs/dbraw/zinc/55/82/75/582558275.db2.gz	CDIOQRIXZKIWDQ-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@H](COC)CC1	899157569	582558277	/nfs/dbraw/zinc/55/82/77/582558277.db2.gz	CJHPAEZJDJYOJB-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@@H](O)C(C)C	899163316	582558343	/nfs/dbraw/zinc/55/83/43/582558343.db2.gz	DPVIERXRSXCWIL-WPRPVWTQSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H]1OCC	899157608	582558378	/nfs/dbraw/zinc/55/83/78/582558378.db2.gz	CXQWKDGCGLRCRE-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)NCc1cc(C)nc(C)c1	899166637	582558399	/nfs/dbraw/zinc/55/83/99/582558399.db2.gz	AFSDHEKVFATKBP-UHFFFAOYSA-N	0	0	188.230	0.948	10	30		ACEERN
C#CC(=O)Nc1cc(CC)n(C)n1	899166855	582558455	/nfs/dbraw/zinc/55/84/55/582558455.db2.gz	FRPAIBOOBYSLFY-UHFFFAOYSA-N	0	0	177.207	0.554	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](CCO)CC1	899166853	582558459	/nfs/dbraw/zinc/55/84/59/582558459.db2.gz	FPTYMTJKINTEEB-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
C#CC(=O)N1C[C@@H]2C[C@H]1CS2	899161371	582558513	/nfs/dbraw/zinc/55/85/13/582558513.db2.gz	IXIOZAPFUVRHNL-BQBZGAKWSA-N	0	0	167.233	0.336	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cnn(CC)c1	899155357	582558537	/nfs/dbraw/zinc/55/85/37/582558537.db2.gz	BNTKIXZSQAJTBI-QMMMGPOBSA-N	0	0	191.234	0.713	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@H](CC)C1	899167320	582558560	/nfs/dbraw/zinc/55/85/60/582558560.db2.gz	KSUIQFFCCPCBBD-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C2CCC2)C1	899161640	582558588	/nfs/dbraw/zinc/55/85/88/582558588.db2.gz	NYFQVCISOQPVBE-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C2CCC2)C1	899161641	582558596	/nfs/dbraw/zinc/55/85/96/582558596.db2.gz	NYFQVCISOQPVBE-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N[C@H](C)C1(OC)CCC1	899163093	582558606	/nfs/dbraw/zinc/55/86/06/582558606.db2.gz	CDIOQRIXZKIWDQ-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@@H](O)C(C)C	899163312	582558669	/nfs/dbraw/zinc/55/86/69/582558669.db2.gz	DPVIERXRSXCWIL-SCZZXKLOSA-N	0	0	183.251	0.531	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@H](CC)C1	899167318	582558695	/nfs/dbraw/zinc/55/86/95/582558695.db2.gz	KSUIQFFCCPCBBD-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@@H](CC)C1	899167317	582558700	/nfs/dbraw/zinc/55/87/00/582558700.db2.gz	KSUIQFFCCPCBBD-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](COC)CC1	899157571	582558701	/nfs/dbraw/zinc/55/87/01/582558701.db2.gz	CJHPAEZJDJYOJB-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC(=O)N1CCC[C@H](CCO)CC1	899166852	582558705	/nfs/dbraw/zinc/55/87/05/582558705.db2.gz	FPTYMTJKINTEEB-JTQLQIEISA-N	0	0	195.262	0.631	10	30		ACEERN
C#CC(=O)NCc1cnc(CCC)o1	899156450	582558715	/nfs/dbraw/zinc/55/87/15/582558715.db2.gz	QVYXMKIFAJQWCQ-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cnn(CC)c1	899155355	582558730	/nfs/dbraw/zinc/55/87/30/582558730.db2.gz	BNTKIXZSQAJTBI-MRVPVSSYSA-N	0	0	191.234	0.713	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCN(CCF)C1	899221186	582558867	/nfs/dbraw/zinc/55/88/67/582558867.db2.gz	UTJWUUIOKOANOP-SECBINFHSA-N	0	0	198.241	0.170	10	30		ACEERN
C#CC(=O)N[C@H]1CCCN(CCF)C1	899221191	582558895	/nfs/dbraw/zinc/55/88/95/582558895.db2.gz	UTJWUUIOKOANOP-VIFPVBQESA-N	0	0	198.241	0.170	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@@]12COC[C@@H]1C2	899245649	582558955	/nfs/dbraw/zinc/55/89/55/582558955.db2.gz	FAOOGKSSIKODTO-NRPADANISA-N	0	0	194.234	0.441	10	30		ACEERN
C#CC1(F)CN(C(=O)C2CSC2)C1	899216604	582559167	/nfs/dbraw/zinc/55/91/67/582559167.db2.gz	VDFWERBTQRZHDB-UHFFFAOYSA-N	0	0	199.250	0.533	10	30		ACEERN
C#CC[C@@H]1C(=O)N([C@H](C)CO)N=C1C	899353571	582561843	/nfs/dbraw/zinc/56/18/43/582561843.db2.gz	RNORWTQQHRQRLT-APPZFPTMSA-N	0	0	194.234	0.225	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@]12COC[C@@H]1C2	899249626	582559969	/nfs/dbraw/zinc/55/99/69/582559969.db2.gz	XNTXYVHTJRDMLG-ZKWXMUAHSA-N	0	0	180.207	0.051	10	30		ACEERN
C#CC[C@@H]1C(=O)N([C@@H](C)CO)N=C1C	899353572	582561159	/nfs/dbraw/zinc/56/11/59/582561159.db2.gz	RNORWTQQHRQRLT-CBAPKCEASA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@H]1C(=O)N([C@@H](C)CO)N=C1C	899353573	582561229	/nfs/dbraw/zinc/56/12/29/582561229.db2.gz	RNORWTQQHRQRLT-IONNQARKSA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@H]1C(=O)N(C[C@@H](C)O)N=C1C	899352988	582561260	/nfs/dbraw/zinc/56/12/60/582561260.db2.gz	RYUGHDCPTSJOEV-VXNVDRBHSA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@H]1C(=O)N(C[C@H](C)O)N=C1C	899352987	582561292	/nfs/dbraw/zinc/56/12/92/582561292.db2.gz	RYUGHDCPTSJOEV-IONNQARKSA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@H]1C(=O)N(CCOC)N=C1C	899348862	582561373	/nfs/dbraw/zinc/56/13/73/582561373.db2.gz	NNUAWMJRPOFSHP-SECBINFHSA-N	0	0	194.234	0.490	10	30		ACEERN
C#CC[C@@H]1C(=O)N(C[C@@H](C)O)N=C1C	899352985	582561413	/nfs/dbraw/zinc/56/14/13/582561413.db2.gz	RYUGHDCPTSJOEV-APPZFPTMSA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@H]1C(=O)N([C@H](C)CO)N=C1C	899353574	582561421	/nfs/dbraw/zinc/56/14/21/582561421.db2.gz	RNORWTQQHRQRLT-VXNVDRBHSA-N	0	0	194.234	0.225	10	30		ACEERN
C#CCC1(NC(N)=O)CCC1	899460341	582561440	/nfs/dbraw/zinc/56/14/40/582561440.db2.gz	SXVLPCIBRGZWNZ-UHFFFAOYSA-N	0	0	152.197	0.601	10	30		ACEERN
C#CC[C@@H]1C(=O)N(CCOC)N=C1C	899348863	582561471	/nfs/dbraw/zinc/56/14/71/582561471.db2.gz	NNUAWMJRPOFSHP-VIFPVBQESA-N	0	0	194.234	0.490	10	30		ACEERN
C#CCn1nc(C(=O)OC)cc1CC	899355969	582561578	/nfs/dbraw/zinc/56/15/78/582561578.db2.gz	GJXGDPLQFQVMFQ-UHFFFAOYSA-N	0	0	192.218	0.865	10	30		ACEERN
C#CC[C@@H]1C(=O)N(C[C@H](C)O)N=C1C	899352986	582561605	/nfs/dbraw/zinc/56/16/05/582561605.db2.gz	RYUGHDCPTSJOEV-CBAPKCEASA-N	0	0	194.234	0.225	10	30		ACEERN
C#CC[C@@H]1C(=O)N(CC#C)N=C1C	899356725	582561649	/nfs/dbraw/zinc/56/16/49/582561649.db2.gz	RIVDGLNYQBWVHS-VIFPVBQESA-N	0	0	174.203	0.477	10	30		ACEERN
C=CC[S@@](=O)Cc1cn(CC)nn1	899418529	582561680	/nfs/dbraw/zinc/56/16/80/582561680.db2.gz	JIOBDQAXEPUAFX-CYBMUJFWSA-N	0	0	199.279	0.733	10	30		ACEERN
C=CC[S@](=O)Cc1cn(CC)nn1	899418535	582561776	/nfs/dbraw/zinc/56/17/76/582561776.db2.gz	JIOBDQAXEPUAFX-ZDUSSCGKSA-N	0	0	199.279	0.733	10	30		ACEERN
C#CC[C@H]1C(=O)N(CC#C)N=C1C	899356724	582561826	/nfs/dbraw/zinc/56/18/26/582561826.db2.gz	RIVDGLNYQBWVHS-SECBINFHSA-N	0	0	174.203	0.477	10	30		ACEERN
COCc1cn(CCCC#N)nn1	899699090	582562961	/nfs/dbraw/zinc/56/29/61/582562961.db2.gz	BAAIFJFQYSECFZ-UHFFFAOYSA-N	0	0	180.211	0.728	10	30		ACEERN
C#C[C@H]1CCCCN1C(=S)NC	899682503	582562772	/nfs/dbraw/zinc/56/27/72/582562772.db2.gz	MKKJTUBATZFUGE-QMMMGPOBSA-N	0	0	182.292	0.978	10	30		ACEERN
C#C[C@@H]1CCCCN1C(=S)NC	899682502	582562839	/nfs/dbraw/zinc/56/28/39/582562839.db2.gz	MKKJTUBATZFUGE-MRVPVSSYSA-N	0	0	182.292	0.978	10	30		ACEERN
C=C1CN(C[C@H](O)C(F)(F)F)C1	899899975	582565298	/nfs/dbraw/zinc/56/52/98/582565298.db2.gz	FLMZEBPKPRVNJT-LURJTMIESA-N	0	0	181.157	0.781	10	30		ACEERN
C=C1CN(C[C@@H](O)CC2(O)CCC2)C1	899900950	582565343	/nfs/dbraw/zinc/56/53/43/582565343.db2.gz	ZCGULRCEPNENLY-JTQLQIEISA-N	0	0	197.278	0.524	10	30		ACEERN
C=C1CN(C[C@H](O)CC)C1	899899924	582565377	/nfs/dbraw/zinc/56/53/77/582565377.db2.gz	DQIXUCIAJCXECG-MRVPVSSYSA-N	0	0	141.214	0.629	10	30		ACEERN
C=C1CN(C[C@H](O)CC(C)(C)O)C1	899900419	582565437	/nfs/dbraw/zinc/56/54/37/582565437.db2.gz	PYUQYCVAPHUUSF-SECBINFHSA-N	0	0	185.267	0.380	10	30		ACEERN
C=C1CN(C[C@@H](O)CC)C1	899899925	582565452	/nfs/dbraw/zinc/56/54/52/582565452.db2.gz	DQIXUCIAJCXECG-QMMMGPOBSA-N	0	0	141.214	0.629	10	30		ACEERN
C=C1CN(C[C@@H](O)C(F)(F)F)C1	899899976	582565539	/nfs/dbraw/zinc/56/55/39/582565539.db2.gz	FLMZEBPKPRVNJT-ZCFIWIBFSA-N	0	0	181.157	0.781	10	30		ACEERN
C=C1CN(C[C@H](O)C2(O)CCC2)C1	899900863	582565551	/nfs/dbraw/zinc/56/55/51/582565551.db2.gz	XBPOGCJARZQAKY-VIFPVBQESA-N	0	0	183.251	0.134	10	30		ACEERN
C=C1CN(C[C@@H](O)COC(C)C)C1	899900759	582565593	/nfs/dbraw/zinc/56/55/93/582565593.db2.gz	UKGFXDCJCUXKKU-SNVBAGLBSA-N	0	0	185.267	0.644	10	30		ACEERN
C=C1CN(C[C@@H](O)CC(C)(C)O)C1	899900420	582565616	/nfs/dbraw/zinc/56/56/16/582565616.db2.gz	PYUQYCVAPHUUSF-VIFPVBQESA-N	0	0	185.267	0.380	10	30		ACEERN
C=C1CN(C[C@H](O)CC2(O)CCC2)C1	899900951	582565745	/nfs/dbraw/zinc/56/57/45/582565745.db2.gz	ZCGULRCEPNENLY-SNVBAGLBSA-N	0	0	197.278	0.524	10	30		ACEERN
C=C1CN(C[C@H](O)CC2(C#N)CC2)C1	899900667	582565780	/nfs/dbraw/zinc/56/57/80/582565780.db2.gz	RBQOYTMLAZQCIG-SNVBAGLBSA-N	0	0	192.262	0.913	10	30		ACEERN
C=C1CN(C[C@H](O)C2(O)CCCC2)C1	899900232	582565783	/nfs/dbraw/zinc/56/57/83/582565783.db2.gz	MJVWKFDMOJQEAR-JTQLQIEISA-N	0	0	197.278	0.524	10	30		ACEERN
C=C1CN(C[C@@H](O)C2(O)CCCC2)C1	899900233	582565789	/nfs/dbraw/zinc/56/57/89/582565789.db2.gz	MJVWKFDMOJQEAR-SNVBAGLBSA-N	0	0	197.278	0.524	10	30		ACEERN
C=C1CN(C[C@@H](O)CC2(C#N)CC2)C1	899900666	582565806	/nfs/dbraw/zinc/56/58/06/582565806.db2.gz	RBQOYTMLAZQCIG-JTQLQIEISA-N	0	0	192.262	0.913	10	30		ACEERN
C=C1CN(C[C@@H](O)C2CC2)C1	899900790	582565811	/nfs/dbraw/zinc/56/58/11/582565811.db2.gz	VNITWALXZAMWDJ-SECBINFHSA-N	0	0	153.225	0.629	10	30		ACEERN
C=C1CN(C[C@@H](O)C2(O)CCC2)C1	899900862	582565820	/nfs/dbraw/zinc/56/58/20/582565820.db2.gz	XBPOGCJARZQAKY-SECBINFHSA-N	0	0	183.251	0.134	10	30		ACEERN
C=C1CN(C[C@H](O)C2CC2)C1	899900791	582565851	/nfs/dbraw/zinc/56/58/51/582565851.db2.gz	VNITWALXZAMWDJ-VIFPVBQESA-N	0	0	153.225	0.629	10	30		ACEERN
C=C1CN(C[C@H](O)COC(C)C)C1	899900758	582565891	/nfs/dbraw/zinc/56/58/91/582565891.db2.gz	UKGFXDCJCUXKKU-JTQLQIEISA-N	0	0	185.267	0.644	10	30		ACEERN
C=CCNC(=O)c1cnc(C)n1C	899921661	582567055	/nfs/dbraw/zinc/56/70/55/582567055.db2.gz	FCJMWFPJDVEQLF-UHFFFAOYSA-N	0	0	179.223	0.644	10	30		ACEERN
C=CCNC(=O)[C@@H](O)/C=C/C	899922329	582567638	/nfs/dbraw/zinc/56/76/38/582567638.db2.gz	PFLNDQCQKADXND-MZTFZBDOSA-N	0	0	155.197	0.226	10	30		ACEERN
C=C1[C@@H](C(=O)NCC)[C@H]1C(=O)NCC	899922727	582567654	/nfs/dbraw/zinc/56/76/54/582567654.db2.gz	YDVMFTKMYSEBJO-OCAPTIKFSA-N	0	0	196.250	0.061	10	30		ACEERN
C=C1[C@H](C(=O)NCC)[C@H]1C(=O)NCC	899922728	582567679	/nfs/dbraw/zinc/56/76/79/582567679.db2.gz	YDVMFTKMYSEBJO-YUMQZZPRSA-N	0	0	196.250	0.061	10	30		ACEERN
C=CCNC(=O)[C@H]1CCCN(C)C1=O	899922163	582567906	/nfs/dbraw/zinc/56/79/06/582567906.db2.gz	NBKQRTVPPKLATE-MRVPVSSYSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCCN(C)C1=O	899922164	582567960	/nfs/dbraw/zinc/56/79/60/582567960.db2.gz	NBKQRTVPPKLATE-QMMMGPOBSA-N	0	0	196.250	0.157	10	30		ACEERN
C#CCNC(=O)c1cnc(C)n1C	899974648	582568046	/nfs/dbraw/zinc/56/80/46/582568046.db2.gz	AMHXTSFFXGTQNU-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C=CCNC(=O)[C@H](O)/C=C\C	899922331	582568104	/nfs/dbraw/zinc/56/81/04/582568104.db2.gz	PFLNDQCQKADXND-YSCPKTQFSA-N	0	0	155.197	0.226	10	30		ACEERN
C=C1[C@@H](C(=O)NCC)[C@@H]1C(=O)NCC	899922726	582568154	/nfs/dbraw/zinc/56/81/54/582568154.db2.gz	YDVMFTKMYSEBJO-HTQZYQBOSA-N	0	0	196.250	0.061	10	30		ACEERN
C=CCNC(=O)[C@@H](O)/C=C\C	899922328	582568191	/nfs/dbraw/zinc/56/81/91/582568191.db2.gz	PFLNDQCQKADXND-GLCRXLCDSA-N	0	0	155.197	0.226	10	30		ACEERN
C=CCNC(=O)[C@H](O)/C=C/C	899922330	582568198	/nfs/dbraw/zinc/56/81/98/582568198.db2.gz	PFLNDQCQKADXND-OHCKJTPYSA-N	0	0	155.197	0.226	10	30		ACEERN
C#CCNC(=O)[C@@H](O)/C=C\CCC	899975309	582568352	/nfs/dbraw/zinc/56/83/52/582568352.db2.gz	KNCFLHKFNQMIKO-NMTCXDENSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCNC(=O)[C@@H](O)/C=C/CCC	899975310	582568379	/nfs/dbraw/zinc/56/83/79/582568379.db2.gz	KNCFLHKFNQMIKO-UCUJLANTSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCNC(=O)[C@H](O)/C=C/CCC	899975311	582568393	/nfs/dbraw/zinc/56/83/93/582568393.db2.gz	KNCFLHKFNQMIKO-XCODYQFDSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCNC(=O)c1c(Cl)n[nH]c1C	899976001	582568419	/nfs/dbraw/zinc/56/84/19/582568419.db2.gz	PVMUCUHSUHITIT-UHFFFAOYSA-N	0	0	197.625	0.735	10	30		ACEERN
C#CCNC(=O)[C@H](O)/C=C\CCC	899975308	582568424	/nfs/dbraw/zinc/56/84/24/582568424.db2.gz	KNCFLHKFNQMIKO-ATJFRQLMSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCNC(=O)C(=O)C(C)(C)CC	899976512	582568481	/nfs/dbraw/zinc/56/84/81/582568481.db2.gz	ZAKCTFHDNSOKCS-UHFFFAOYSA-N	0	0	181.235	0.741	10	30		ACEERN
C#CCCCNC(=O)[C@@H](O)/C=C\C	900871499	582576705	/nfs/dbraw/zinc/57/67/05/582576705.db2.gz	RJNQJEHEDHPFMN-WYDVEAGSSA-N	0	0	181.235	0.453	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(C)[C@@H](C)CC#N	900567221	582575484	/nfs/dbraw/zinc/57/54/84/582575484.db2.gz	AWLKBSFNOVXLLH-HXQNXIEXSA-N	0	0	196.250	0.684	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C#N)C1CC1	900637425	582575499	/nfs/dbraw/zinc/57/54/99/582575499.db2.gz	DNNBQQREHSHAGI-JKRGSOBMSA-N	0	0	194.234	0.342	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(C)[C@H](C)CC#N	900567224	582575522	/nfs/dbraw/zinc/57/55/22/582575522.db2.gz	AWLKBSFNOVXLLH-VJIGKBMESA-N	0	0	196.250	0.684	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NCCCCC#N	900574492	582575526	/nfs/dbraw/zinc/57/55/26/582575526.db2.gz	RCVONSCBILOCHX-BBJBCUTESA-N	0	0	196.250	0.733	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C#N)C(C)C	900638902	582575540	/nfs/dbraw/zinc/57/55/40/582575540.db2.gz	SNEIARMJMCJZFD-HXQNXIEXSA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C#N)C1CC1	900637426	582575547	/nfs/dbraw/zinc/57/55/47/582575547.db2.gz	DNNBQQREHSHAGI-KAAOYLEMSA-N	0	0	194.234	0.342	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(C)C[C@H](C)C#N	900329416	582571987	/nfs/dbraw/zinc/57/19/87/582571987.db2.gz	PYHHWYWPNLAGAC-VJIGKBMESA-N	0	0	196.250	0.541	10	30		ACEERN
C#CCN(CC)C(=O)c1n[nH]cc1F	900353272	582572005	/nfs/dbraw/zinc/57/20/05/582572005.db2.gz	MCOKUQPSDOZXMB-UHFFFAOYSA-N	0	0	195.197	0.644	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(C)C[C@@H](C)C#N	900329413	582572013	/nfs/dbraw/zinc/57/20/13/582572013.db2.gz	PYHHWYWPNLAGAC-HXQNXIEXSA-N	0	0	196.250	0.541	10	30		ACEERN
N#C[C@@H](NC(=O)CCF)C1CC1	900638962	582575557	/nfs/dbraw/zinc/57/55/57/582575557.db2.gz	TWAJABOZGKTVIF-SSDOTTSWSA-N	0	0	170.187	0.764	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NC1(C#N)CCC1	900398088	582572066	/nfs/dbraw/zinc/57/20/66/582572066.db2.gz	VGHOQUOORQWDON-DLRBJTRDSA-N	0	0	194.234	0.486	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(CC)CCC#N	900327213	582572089	/nfs/dbraw/zinc/57/20/89/582572089.db2.gz	WGDLXBRGMSRWOW-RWIWAZIYSA-N	0	0	196.250	0.686	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(C)C[C@H](C)C#N	900329414	582572124	/nfs/dbraw/zinc/57/21/24/582572124.db2.gz	PYHHWYWPNLAGAC-KHTCFXRASA-N	0	0	196.250	0.541	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NC1(C#N)CCC1	900398086	582572099	/nfs/dbraw/zinc/57/20/99/582572099.db2.gz	VGHOQUOORQWDON-BYDTYLDUSA-N	0	0	194.234	0.486	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)CCF	900328302	582572104	/nfs/dbraw/zinc/57/21/04/582572104.db2.gz	ABSSTORPHFVKRG-ZETCQYMHSA-N	0	0	172.203	0.964	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N(CC)CCC#N	900327211	582572109	/nfs/dbraw/zinc/57/21/09/582572109.db2.gz	WGDLXBRGMSRWOW-BSPAPZMXSA-N	0	0	196.250	0.686	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](O)/C=C\C	900352949	582572179	/nfs/dbraw/zinc/57/21/79/582572179.db2.gz	JRUFKBLGJPIWLT-WQAKUFEDSA-N	0	0	181.235	0.405	10	30		ACEERN
CN(CCC#N)C(=O)c1n[nH]cc1F	900357642	582572200	/nfs/dbraw/zinc/57/22/00/582572200.db2.gz	YSTDOBNHLZTOHB-UHFFFAOYSA-N	0	0	196.185	0.534	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N(C)CCC#N	900356810	582572215	/nfs/dbraw/zinc/57/22/15/582572215.db2.gz	OSOXECONVFXEHQ-RYEJSQLPSA-N	0	0	182.223	0.295	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](O)/C=C/C	900352947	582572244	/nfs/dbraw/zinc/57/22/44/582572244.db2.gz	JRUFKBLGJPIWLT-ILFKPUCNSA-N	0	0	181.235	0.405	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NC1(C#N)CCC1	900398094	582572248	/nfs/dbraw/zinc/57/22/48/582572248.db2.gz	VGHOQUOORQWDON-LTMVXPGCSA-N	0	0	194.234	0.486	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(CC)CCC#N	900327214	582572325	/nfs/dbraw/zinc/57/23/25/582572325.db2.gz	WGDLXBRGMSRWOW-SWTNXBIASA-N	0	0	196.250	0.686	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(C)C[C@@H](C)C#N	900329415	582572336	/nfs/dbraw/zinc/57/23/36/582572336.db2.gz	PYHHWYWPNLAGAC-NSVKDGAOSA-N	0	0	196.250	0.541	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N(CC)CCC#N	900327212	582572339	/nfs/dbraw/zinc/57/23/39/582572339.db2.gz	WGDLXBRGMSRWOW-JVBZPZKUSA-N	0	0	196.250	0.686	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](O)/C=C\C	900352950	582572364	/nfs/dbraw/zinc/57/23/64/582572364.db2.gz	JRUFKBLGJPIWLT-WYDVEAGSSA-N	0	0	181.235	0.405	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NC1(C#N)CCC1	900398090	582572403	/nfs/dbraw/zinc/57/24/03/582572403.db2.gz	VGHOQUOORQWDON-KHVHVRLGSA-N	0	0	194.234	0.486	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N(C)CCC#N	900356809	582572420	/nfs/dbraw/zinc/57/24/20/582572420.db2.gz	OSOXECONVFXEHQ-QIUOEGRZSA-N	0	0	182.223	0.295	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)CCF	900328301	582572434	/nfs/dbraw/zinc/57/24/34/582572434.db2.gz	ABSSTORPHFVKRG-SSDOTTSWSA-N	0	0	172.203	0.964	10	30		ACEERN
C#CCN(CC)C(=O)CCF	900354126	582572435	/nfs/dbraw/zinc/57/24/35/582572435.db2.gz	TWKJUPUMDLLCJL-UHFFFAOYSA-N	0	0	157.188	0.828	10	30		ACEERN
N#CC1(NC(=O)CCF)CCC1	900398639	582572442	/nfs/dbraw/zinc/57/24/42/582572442.db2.gz	SKDGMZIHLZCDFR-UHFFFAOYSA-N	0	0	170.187	0.908	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(C)CCC#N	900356808	582572448	/nfs/dbraw/zinc/57/24/48/582572448.db2.gz	OSOXECONVFXEHQ-NHLYECAPSA-N	0	0	182.223	0.295	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(C)CCC#N	900356811	582572460	/nfs/dbraw/zinc/57/24/60/582572460.db2.gz	OSOXECONVFXEHQ-WGAJWPLOSA-N	0	0	182.223	0.295	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](O)/C=C/C	900352948	582572463	/nfs/dbraw/zinc/57/24/63/582572463.db2.gz	JRUFKBLGJPIWLT-IYNCYZAOSA-N	0	0	181.235	0.405	10	30		ACEERN
CN(CCC#N)C(=O)CCF	900356212	582572476	/nfs/dbraw/zinc/57/24/76/582572476.db2.gz	GEBWZXJZZAFPRE-UHFFFAOYSA-N	0	0	158.176	0.718	10	30		ACEERN
CCC/C=C\[C@H](O)C(=O)N[C@@H](C)C#N	900401839	582572632	/nfs/dbraw/zinc/57/26/32/582572632.db2.gz	ZJRJJIKZLMQDRP-CHVDZCGESA-N	0	0	196.250	0.732	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](C)CC#N	900433534	582572683	/nfs/dbraw/zinc/57/26/83/582572683.db2.gz	NFCWCTBUKYJBSP-WLFSLNMXSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](C)CC#N	900433535	582572881	/nfs/dbraw/zinc/57/28/81/582572881.db2.gz	NFCWCTBUKYJBSP-ZGNIKFQOSA-N	0	0	182.223	0.342	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1n[nH]cc1F	900401295	582572912	/nfs/dbraw/zinc/57/29/12/582572912.db2.gz	VEUXHJCPMUWROK-BYPYZUCNSA-N	0	0	182.158	0.191	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C)CC#N	900433533	582573013	/nfs/dbraw/zinc/57/30/13/582573013.db2.gz	NFCWCTBUKYJBSP-HENSLRDNSA-N	0	0	182.223	0.342	10	30		ACEERN
CCC/C=C/[C@H](O)C(=O)N[C@@H](C)C#N	900401840	582573067	/nfs/dbraw/zinc/57/30/67/582573067.db2.gz	ZJRJJIKZLMQDRP-MUNZNRDXSA-N	0	0	196.250	0.732	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C)CC#N	900433531	582573121	/nfs/dbraw/zinc/57/31/21/582573121.db2.gz	NFCWCTBUKYJBSP-FBJRUSGASA-N	0	0	182.223	0.342	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCF	900401702	582573147	/nfs/dbraw/zinc/57/31/47/582573147.db2.gz	YRQZDLMYNLRMGR-YFKPBYRVSA-N	0	0	144.149	0.374	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C#N)CC	900471372	582573380	/nfs/dbraw/zinc/57/33/80/582573380.db2.gz	KJTMVYXPVOHGBC-UPULXCRASA-N	0	0	182.223	0.342	10	30		ACEERN
CC[C@H](C#N)NC(=O)CCF	900471933	582573603	/nfs/dbraw/zinc/57/36/03/582573603.db2.gz	OVHDBPDGWOXAQJ-ZCFIWIBFSA-N	0	0	158.176	0.764	10	30		ACEERN
CC[C@@H](C#N)NC(=O)c1n[nH]cc1F	900472418	582573549	/nfs/dbraw/zinc/57/35/49/582573549.db2.gz	UGQGJWQJOAJTAM-YFKPBYRVSA-N	0	0	196.185	0.581	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](C#N)CCC	900470413	582573579	/nfs/dbraw/zinc/57/35/79/582573579.db2.gz	TWRDPFIQUNAFMW-AIZLHNLISA-N	0	0	196.250	0.732	10	30		ACEERN
CCC/C=C\[C@@H](O)C(=O)N(C)CC#N	900451532	582573617	/nfs/dbraw/zinc/57/36/17/582573617.db2.gz	IRPKHAIQLLERHH-SSJHQANKSA-N	0	0	196.250	0.686	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](C#N)CC	900471373	582573631	/nfs/dbraw/zinc/57/36/31/582573631.db2.gz	KJTMVYXPVOHGBC-VKTMEOEOSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C#N)CC	900471371	582573637	/nfs/dbraw/zinc/57/36/37/582573637.db2.gz	KJTMVYXPVOHGBC-RGEPLVOSSA-N	0	0	182.223	0.342	10	30		ACEERN
CCC/C=C\[C@H](O)C(=O)N(C)CC#N	900451533	582573685	/nfs/dbraw/zinc/57/36/85/582573685.db2.gz	IRPKHAIQLLERHH-UDIARPCQSA-N	0	0	196.250	0.686	10	30		ACEERN
CCC/C=C/[C@H](O)C(=O)N(C)CC#N	900451531	582573729	/nfs/dbraw/zinc/57/37/29/582573729.db2.gz	IRPKHAIQLLERHH-CYNONHLPSA-N	0	0	196.250	0.686	10	30		ACEERN
CCC(C)(C)C(=O)C(=O)N(C)CC#N	900452590	582573775	/nfs/dbraw/zinc/57/37/75/582573775.db2.gz	PPFYOWWOPULOEP-UHFFFAOYSA-N	0	0	196.250	0.974	10	30		ACEERN
CCC[C@H](C#N)NC(=O)CC1COC1	900469092	582573777	/nfs/dbraw/zinc/57/37/77/582573777.db2.gz	CPNLCDJIYNNARA-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
N#CCn1cc(NC(=O)CCF)cn1	900439660	582573784	/nfs/dbraw/zinc/57/37/84/582573784.db2.gz	OTVAVYOCUWDOLY-UHFFFAOYSA-N	0	0	196.185	0.705	10	30		ACEERN
C[C@@H](CC#N)NC(=O)CCF	900434215	582573807	/nfs/dbraw/zinc/57/38/07/582573807.db2.gz	YGOCPKKCJQVBPM-LURJTMIESA-N	0	0	158.176	0.764	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](C#N)CC	900471370	582573819	/nfs/dbraw/zinc/57/38/19/582573819.db2.gz	KJTMVYXPVOHGBC-AEDVTNKESA-N	0	0	182.223	0.342	10	30		ACEERN
CC[C@@H](C#N)NC(=O)CCF	900471932	582573822	/nfs/dbraw/zinc/57/38/22/582573822.db2.gz	OVHDBPDGWOXAQJ-LURJTMIESA-N	0	0	158.176	0.764	10	30		ACEERN
CN(CC#N)C(=O)CCF	900451463	582573823	/nfs/dbraw/zinc/57/38/23/582573823.db2.gz	HMSZQGQONZAVMM-UHFFFAOYSA-N	0	0	144.149	0.328	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C#N)CCC	900470416	582573845	/nfs/dbraw/zinc/57/38/45/582573845.db2.gz	TWRDPFIQUNAFMW-OGSWXMBVSA-N	0	0	196.250	0.732	10	30		ACEERN
CCC/C=C/[C@@H](O)C(=O)N(C)CC#N	900451535	582573847	/nfs/dbraw/zinc/57/38/47/582573847.db2.gz	IRPKHAIQLLERHH-VUHVRTRXSA-N	0	0	196.250	0.686	10	30		ACEERN
C[C@H](CC#N)NC(=O)CCF	900434217	582573855	/nfs/dbraw/zinc/57/38/55/582573855.db2.gz	YGOCPKKCJQVBPM-ZCFIWIBFSA-N	0	0	158.176	0.764	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)CC1COC1	900469093	582573866	/nfs/dbraw/zinc/57/38/66/582573866.db2.gz	CPNLCDJIYNNARA-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](C#N)CCC	900470414	582573870	/nfs/dbraw/zinc/57/38/70/582573870.db2.gz	TWRDPFIQUNAFMW-LOJJWDKESA-N	0	0	196.250	0.732	10	30		ACEERN
C#CCSCC(=O)N(C)CC#N	900451147	582573891	/nfs/dbraw/zinc/57/38/91/582573891.db2.gz	GZUVMVHQDRBOCD-UHFFFAOYSA-N	0	0	182.248	0.335	10	30		ACEERN
CC[C@H](C#N)NC(=O)c1n[nH]cc1F	900472417	582573932	/nfs/dbraw/zinc/57/39/32/582573932.db2.gz	UGQGJWQJOAJTAM-RXMQYKEDSA-N	0	0	196.185	0.581	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C#N)CCC	900470417	582573979	/nfs/dbraw/zinc/57/39/79/582573979.db2.gz	TWRDPFIQUNAFMW-XGLIGSBPSA-N	0	0	196.250	0.732	10	30		ACEERN
C=C(C)[C@@H](CO)n1cc(COC)nn1	900551916	582574389	/nfs/dbraw/zinc/57/43/89/582574389.db2.gz	HDMKHYSAOJPFJN-SECBINFHSA-N	0	0	197.238	0.534	10	30		ACEERN
C=C(C)[C@H](CO)n1cc(COC)nn1	900551917	582574719	/nfs/dbraw/zinc/57/47/19/582574719.db2.gz	HDMKHYSAOJPFJN-VIFPVBQESA-N	0	0	197.238	0.534	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(C)[C@@H](C)CC#N	900567223	582574936	/nfs/dbraw/zinc/57/49/36/582574936.db2.gz	AWLKBSFNOVXLLH-NSVKDGAOSA-N	0	0	196.250	0.684	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](C#N)C(C)C	900638905	582574985	/nfs/dbraw/zinc/57/49/85/582574985.db2.gz	SNEIARMJMCJZFD-KHTCFXRASA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(C)[C@H](C)CC#N	900567222	582574989	/nfs/dbraw/zinc/57/49/89/582574989.db2.gz	AWLKBSFNOVXLLH-KHTCFXRASA-N	0	0	196.250	0.684	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](C#N)C(C)C	900638907	582575071	/nfs/dbraw/zinc/57/50/71/582575071.db2.gz	SNEIARMJMCJZFD-VJIGKBMESA-N	0	0	196.250	0.588	10	30		ACEERN
N#C[C@H](NC(=O)CCF)C1CC1	900638963	582575089	/nfs/dbraw/zinc/57/50/89/582575089.db2.gz	TWAJABOZGKTVIF-ZETCQYMHSA-N	0	0	170.187	0.764	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](C#N)C1CC1	900637424	582575096	/nfs/dbraw/zinc/57/50/96/582575096.db2.gz	DNNBQQREHSHAGI-HVSMVGKISA-N	0	0	194.234	0.342	10	30		ACEERN
C[C@H](C#N)CNC(=O)CCF	900651083	582575117	/nfs/dbraw/zinc/57/51/17/582575117.db2.gz	VCELYRNWZSILNM-ZCFIWIBFSA-N	0	0	158.176	0.622	10	30		ACEERN
C#CCN(CC#CC)C(=O)CCF	900857133	582576667	/nfs/dbraw/zinc/57/66/67/582576667.db2.gz	UYPISGORQFZXKD-UHFFFAOYSA-N	0	0	181.210	0.831	10	30		ACEERN
C#CCSCCNC(=O)CCF	900795402	582576671	/nfs/dbraw/zinc/57/66/71/582576671.db2.gz	NYQNIJWWEJTTOV-UHFFFAOYSA-N	0	0	189.255	0.829	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C#N)C(C)C	900638906	582575195	/nfs/dbraw/zinc/57/51/95/582575195.db2.gz	SNEIARMJMCJZFD-NSVKDGAOSA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NCCCCC#N	900574496	582575283	/nfs/dbraw/zinc/57/52/83/582575283.db2.gz	RCVONSCBILOCHX-YUWISIADSA-N	0	0	196.250	0.733	10	30		ACEERN
C[C@@H](C#N)CNC(=O)CCF	900651080	582575299	/nfs/dbraw/zinc/57/52/99/582575299.db2.gz	VCELYRNWZSILNM-LURJTMIESA-N	0	0	158.176	0.622	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](C#N)C1CC1	900637423	582575342	/nfs/dbraw/zinc/57/53/42/582575342.db2.gz	DNNBQQREHSHAGI-ALCGYSGWSA-N	0	0	194.234	0.342	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NCCCCC#N	900574494	582575404	/nfs/dbraw/zinc/57/54/04/582575404.db2.gz	RCVONSCBILOCHX-MEHWWPQUSA-N	0	0	196.250	0.733	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NCCCCC#N	900574495	582575433	/nfs/dbraw/zinc/57/54/33/582575433.db2.gz	RCVONSCBILOCHX-PVARNGBLSA-N	0	0	196.250	0.733	10	30		ACEERN
N#CC1(NC(=O)CCF)CC1	900723797	582575770	/nfs/dbraw/zinc/57/57/70/582575770.db2.gz	VHRLMQCOJZOYOV-UHFFFAOYSA-N	0	0	156.160	0.518	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](O)/C=C/C	900702691	582575789	/nfs/dbraw/zinc/57/57/89/582575789.db2.gz	DQKRBHJJBWRRMV-WVXIBAHESA-N	0	0	181.235	0.451	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)/C=C/CCC	900710509	582575809	/nfs/dbraw/zinc/57/58/09/582575809.db2.gz	PZKIBVRWSKHHBU-JARNTUPDSA-N	0	0	195.262	0.843	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)/C=C/C	900711087	582575840	/nfs/dbraw/zinc/57/58/40/582575840.db2.gz	SAGVNJCFGHQHGN-JQTRYQTASA-N	0	0	167.208	0.063	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NC1(C#N)CC1	900722470	582575895	/nfs/dbraw/zinc/57/58/95/582575895.db2.gz	IDWPCKFAIJFZSI-TYWZFMJISA-N	0	0	180.207	0.096	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NC1(C#N)CC1	900722469	582575927	/nfs/dbraw/zinc/57/59/27/582575927.db2.gz	IDWPCKFAIJFZSI-SKRYNEFJSA-N	0	0	180.207	0.096	10	30		ACEERN
C=C(Cl)CNC(=O)[C@@H](O)/C=C/C	900758707	582575951	/nfs/dbraw/zinc/57/59/51/582575951.db2.gz	AVPRWQAXLZSCQN-SDLBARTOSA-N	0	0	189.642	0.792	10	30		ACEERN
C#CC(C)(C)NC(=O)c1n[nH]cc1F	900702702	582575982	/nfs/dbraw/zinc/57/59/82/582575982.db2.gz	DVKCYSBIQZLBGY-UHFFFAOYSA-N	0	0	195.197	0.690	10	30		ACEERN
C#CCCNC(=O)[C@H](O)/C=C/CCC	900710510	582575988	/nfs/dbraw/zinc/57/59/88/582575988.db2.gz	PZKIBVRWSKHHBU-QROSGCPLSA-N	0	0	195.262	0.843	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NC1(C#N)CC1	900722472	582576111	/nfs/dbraw/zinc/57/61/11/582576111.db2.gz	IDWPCKFAIJFZSI-XDVGHUOJSA-N	0	0	180.207	0.096	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NC[C@H](C)C#N	900651505	582576114	/nfs/dbraw/zinc/57/61/14/582576114.db2.gz	XBZJYZVHWXJALQ-ZGNIKFQOSA-N	0	0	182.223	0.199	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NC[C@H](C)C#N	900651503	582576136	/nfs/dbraw/zinc/57/61/36/582576136.db2.gz	XBZJYZVHWXJALQ-WLFSLNMXSA-N	0	0	182.223	0.199	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NC1(C#N)CC1	900722468	582576145	/nfs/dbraw/zinc/57/61/45/582576145.db2.gz	IDWPCKFAIJFZSI-AIYRYJHASA-N	0	0	180.207	0.096	10	30		ACEERN
C=C(Cl)CNC(=O)[C@@H](O)/C=C\C	900758704	582576178	/nfs/dbraw/zinc/57/61/78/582576178.db2.gz	AVPRWQAXLZSCQN-AVALRIAPSA-N	0	0	189.642	0.792	10	30		ACEERN
C#CCCNC(=O)CCF	900708799	582576214	/nfs/dbraw/zinc/57/62/14/582576214.db2.gz	LACFNFOYJKSMDX-UHFFFAOYSA-N	0	0	143.161	0.486	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](O)/C=C\C	900702690	582576241	/nfs/dbraw/zinc/57/62/41/582576241.db2.gz	DQKRBHJJBWRRMV-TVSKSKRASA-N	0	0	181.235	0.451	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](O)/C=C\C	900702687	582576271	/nfs/dbraw/zinc/57/62/71/582576271.db2.gz	DQKRBHJJBWRRMV-GRKOMRHMSA-N	0	0	181.235	0.451	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)/C=C\C	900711085	582576284	/nfs/dbraw/zinc/57/62/84/582576284.db2.gz	SAGVNJCFGHQHGN-HORMHSFOSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(Cl)CNC(=O)[C@H](O)/C=C\C	900758705	582576305	/nfs/dbraw/zinc/57/63/05/582576305.db2.gz	AVPRWQAXLZSCQN-KFOINNEUSA-N	0	0	189.642	0.792	10	30		ACEERN
C=C(Cl)CNC(=O)[C@H](O)/C=C/C	900758706	582576315	/nfs/dbraw/zinc/57/63/15/582576315.db2.gz	AVPRWQAXLZSCQN-KGGZQZJCSA-N	0	0	189.642	0.792	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)/C=C\CCC	900710507	582576318	/nfs/dbraw/zinc/57/63/18/582576318.db2.gz	PZKIBVRWSKHHBU-DMEOUFDRSA-N	0	0	195.262	0.843	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NC[C@@H](C)C#N	900651502	582576323	/nfs/dbraw/zinc/57/63/23/582576323.db2.gz	XBZJYZVHWXJALQ-HENSLRDNSA-N	0	0	182.223	0.199	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](O)/C=C/C	900702688	582576325	/nfs/dbraw/zinc/57/63/25/582576325.db2.gz	DQKRBHJJBWRRMV-IVGLGHLBSA-N	0	0	181.235	0.451	10	30		ACEERN
C#CCCNC(=O)[C@H](O)/C=C/C	900711090	582576331	/nfs/dbraw/zinc/57/63/31/582576331.db2.gz	SAGVNJCFGHQHGN-YZCDNWJKSA-N	0	0	167.208	0.063	10	30		ACEERN
C#CCCNC(=O)[C@H](O)/C=C\CCC	900710508	582576335	/nfs/dbraw/zinc/57/63/35/582576335.db2.gz	PZKIBVRWSKHHBU-GQYWMQPJSA-N	0	0	195.262	0.843	10	30		ACEERN
C#CCN1CCN(C(=O)CCF)CC1	900688694	582576343	/nfs/dbraw/zinc/57/63/43/582576343.db2.gz	BDVVVLZGBCYJFZ-UHFFFAOYSA-N	0	0	198.241	0.123	10	30		ACEERN
C#CCCNC(=O)[C@H](O)/C=C\C	900711088	582576380	/nfs/dbraw/zinc/57/63/80/582576380.db2.gz	SAGVNJCFGHQHGN-RZAAKKIOSA-N	0	0	167.208	0.063	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NC[C@@H](C)C#N	900651501	582576386	/nfs/dbraw/zinc/57/63/86/582576386.db2.gz	XBZJYZVHWXJALQ-FBJRUSGASA-N	0	0	182.223	0.199	10	30		ACEERN
C#CCCCNC(=O)[C@H](O)/C=C/C	900871496	582576757	/nfs/dbraw/zinc/57/67/57/582576757.db2.gz	RJNQJEHEDHPFMN-ILFKPUCNSA-N	0	0	181.235	0.453	10	30		ACEERN
N#CCN1CCN(C(=O)CCF)CC1	900776419	582576870	/nfs/dbraw/zinc/57/68/70/582576870.db2.gz	IIEVHFRPTCGJEY-UHFFFAOYSA-N	0	0	199.229	0.014	10	30		ACEERN
C#CCCCNC(=O)[C@@H](O)/C=C/C	900871497	582576905	/nfs/dbraw/zinc/57/69/05/582576905.db2.gz	RJNQJEHEDHPFMN-IYNCYZAOSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCCCNC(=O)[C@H](O)/C=C\C	900871498	582576935	/nfs/dbraw/zinc/57/69/35/582576935.db2.gz	RJNQJEHEDHPFMN-WQAKUFEDSA-N	0	0	181.235	0.453	10	30		ACEERN
N#C[C@H]1COCCN1C(=O)CCF	900846138	582577011	/nfs/dbraw/zinc/57/70/11/582577011.db2.gz	FQQITKNEEWFJAV-ZETCQYMHSA-N	0	0	186.186	0.097	10	30		ACEERN
N#C[C@@H]1COCCN1C(=O)CCF	900846136	582577089	/nfs/dbraw/zinc/57/70/89/582577089.db2.gz	FQQITKNEEWFJAV-SSDOTTSWSA-N	0	0	186.186	0.097	10	30		ACEERN
C#CCCCNC(=O)c1n[nH]cc1F	900869430	582577339	/nfs/dbraw/zinc/57/73/39/582577339.db2.gz	FKADAJCQWGMWGU-UHFFFAOYSA-N	0	0	195.197	0.692	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](O)/C=C\C	900905749	582577452	/nfs/dbraw/zinc/57/74/52/582577452.db2.gz	BMCWOHJTYISZAA-VAWSOJLPSA-N	0	0	191.230	0.018	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](O)/C=C/C	900905748	582577605	/nfs/dbraw/zinc/57/76/05/582577605.db2.gz	BMCWOHJTYISZAA-QBBOHKLWSA-N	0	0	191.230	0.018	10	30		ACEERN
C#CCCCNC(=O)CCF	900872291	582577808	/nfs/dbraw/zinc/57/78/08/582577808.db2.gz	YAZQAKCQIKXGPX-UHFFFAOYSA-N	0	0	157.188	0.876	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](O)/C=C\C	900905746	582577852	/nfs/dbraw/zinc/57/78/52/582577852.db2.gz	BMCWOHJTYISZAA-ISGFRBBESA-N	0	0	191.230	0.018	10	30		ACEERN
C#CCN(CC#C)C(=O)CCF	900908508	582577901	/nfs/dbraw/zinc/57/79/01/582577901.db2.gz	VYOMSXUEGSIERX-UHFFFAOYSA-N	0	0	167.183	0.441	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](O)/C=C/C	900905747	582577908	/nfs/dbraw/zinc/57/79/08/582577908.db2.gz	BMCWOHJTYISZAA-LJJSCBMDSA-N	0	0	191.230	0.018	10	30		ACEERN
C=C[C@H](C)NC(=O)C12CC[NH+](CC1)C2	901016110	582578169	/nfs/dbraw/zinc/57/81/69/582578169.db2.gz	AOKYUZHFGGZSLT-VIFPVBQESA-N	0	0	194.278	0.773	10	30		ACEERN
C=C[C@@H](C)NC(=O)C12CC[NH+](CC1)C2	901016109	582578176	/nfs/dbraw/zinc/57/81/76/582578176.db2.gz	AOKYUZHFGGZSLT-SECBINFHSA-N	0	0	194.278	0.773	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](O)/C=C/C	901017271	582578195	/nfs/dbraw/zinc/57/81/95/582578195.db2.gz	GNRHCAQNNKUMOB-ICLDZVTRSA-N	0	0	169.224	0.614	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](O)/C=C\C	901017273	582578200	/nfs/dbraw/zinc/57/82/00/582578200.db2.gz	GNRHCAQNNKUMOB-VFYBFDEHSA-N	0	0	169.224	0.614	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](O)/C=C\C	901017272	582578489	/nfs/dbraw/zinc/57/84/89/582578489.db2.gz	GNRHCAQNNKUMOB-RGGFDPLPSA-N	0	0	169.224	0.614	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](O)/C=C/C	901017274	582578580	/nfs/dbraw/zinc/57/85/80/582578580.db2.gz	GNRHCAQNNKUMOB-VJYOWIMYSA-N	0	0	169.224	0.614	10	30		ACEERN
C#CCCCCNC(=O)[C@H](O)/C=C\C	901032836	582578847	/nfs/dbraw/zinc/57/88/47/582578847.db2.gz	CMNYPCBXQBJZCX-NAXAJZLFSA-N	0	0	195.262	0.843	10	30		ACEERN
C#CCCCCNC(=O)[C@@H](O)/C=C\C	901032839	582578976	/nfs/dbraw/zinc/57/89/76/582578976.db2.gz	CMNYPCBXQBJZCX-PENHIPQLSA-N	0	0	195.262	0.843	10	30		ACEERN
C#CCCCCNC(=O)[C@@H](O)/C=C/C	901032834	582579070	/nfs/dbraw/zinc/57/90/70/582579070.db2.gz	CMNYPCBXQBJZCX-GOJXHPMJSA-N	0	0	195.262	0.843	10	30		ACEERN
COC[C@](C)(C#N)NC(=O)CCF	901050402	582579092	/nfs/dbraw/zinc/57/90/92/582579092.db2.gz	CRAQYZIJDPELOD-QMMMGPOBSA-N	0	0	188.202	0.391	10	30		ACEERN
COC[C@@](C)(C#N)NC(=O)CCF	901050401	582579130	/nfs/dbraw/zinc/57/91/30/582579130.db2.gz	CRAQYZIJDPELOD-MRVPVSSYSA-N	0	0	188.202	0.391	10	30		ACEERN
C#CCCCCNC(=O)[C@H](O)/C=C/C	901032841	582579348	/nfs/dbraw/zinc/57/93/48/582579348.db2.gz	CMNYPCBXQBJZCX-VMKBVTSJSA-N	0	0	195.262	0.843	10	30		ACEERN
CCn1cc(C=NOCCOC)nn1	901193675	582580444	/nfs/dbraw/zinc/58/04/44/582580444.db2.gz	AIVZGQJJBNIIDO-UHFFFAOYSA-N	0	0	198.226	0.295	10	30		ACEERN
CCn1cc(C=NNC2CC2)nn1	901216171	582580418	/nfs/dbraw/zinc/58/04/18/582580418.db2.gz	BCPZSMLGHFCGGK-UHFFFAOYSA-N	0	0	179.227	0.384	10	30		ACEERN
C1C[C@@]2(CO1)OCCC2=NNC1CC1	901216751	582580452	/nfs/dbraw/zinc/58/04/52/582580452.db2.gz	GPUCEBVPCGJCTE-JTQLQIEISA-N	0	0	196.250	0.674	10	30		ACEERN
CC(=NN[C@@H](C)CO)c1ccnnc1	901194557	582580455	/nfs/dbraw/zinc/58/04/55/582580455.db2.gz	LAPYVYUPLCANSE-ZETCQYMHSA-N	0	0	194.238	0.171	10	30		ACEERN
CCn1cc(C=NOC)nn1	901166940	582580562	/nfs/dbraw/zinc/58/05/62/582580562.db2.gz	GZRCSHGUHVCEAI-UHFFFAOYSA-N	0	0	154.173	0.278	10	30		ACEERN
C#CCNN=C1CCO[C@]12CCOC2	901249969	582580916	/nfs/dbraw/zinc/58/09/16/582580916.db2.gz	MCTTVULZUWMCLE-JTQLQIEISA-N	0	0	194.234	0.145	10	30		ACEERN
CC(=NN[C@H](C)CO)c1ccnnc1	901194556	582580720	/nfs/dbraw/zinc/58/07/20/582580720.db2.gz	LAPYVYUPLCANSE-SSDOTTSWSA-N	0	0	194.238	0.171	10	30		ACEERN
C1C[C@]2(CO1)OCCC2=NNC1CC1	901216752	582580739	/nfs/dbraw/zinc/58/07/39/582580739.db2.gz	GPUCEBVPCGJCTE-SNVBAGLBSA-N	0	0	196.250	0.674	10	30		ACEERN
C=CCNN=C1CCO[C@@]12CCOC2	901236127	582581255	/nfs/dbraw/zinc/58/12/55/582581255.db2.gz	ASLXGUUZRKNRSG-SNVBAGLBSA-N	0	0	196.250	0.697	10	30		ACEERN
CC(=NNC[C@H](C)O)c1ccnnc1	901248043	582581020	/nfs/dbraw/zinc/58/10/20/582581020.db2.gz	PCCHIVTUCFAHAJ-ZETCQYMHSA-N	0	0	194.238	0.171	10	30		ACEERN
CC(=NNC1CC1)c1ccnnc1	901217975	582581047	/nfs/dbraw/zinc/58/10/47/582581047.db2.gz	VGYPMAOMOXPUJZ-UHFFFAOYSA-N	0	0	176.223	0.953	10	30		ACEERN
C=CC[C@H](CO)CNC(=O)CCF	901323552	582584619	/nfs/dbraw/zinc/58/46/19/582584619.db2.gz	UAOWYXALOPBTFY-QMMMGPOBSA-N	0	0	189.230	0.647	10	30		ACEERN
C#CCON=C1CCO[C@@]12CCOC2	901244363	582581085	/nfs/dbraw/zinc/58/10/85/582581085.db2.gz	TVDCLNXYRDGOQA-SNVBAGLBSA-N	0	0	195.218	0.572	10	30		ACEERN
C#CCNN=Cc1cn(CC)cn1	901249684	582581089	/nfs/dbraw/zinc/58/10/89/582581089.db2.gz	GNGAZDMLWIZROD-UHFFFAOYSA-N	0	0	176.223	0.460	10	30		ACEERN
C#CCNN=C1CCO[C@@]12CCOC2	901249970	582581134	/nfs/dbraw/zinc/58/11/34/582581134.db2.gz	MCTTVULZUWMCLE-SNVBAGLBSA-N	0	0	194.234	0.145	10	30		ACEERN
C=C(C)CNN=Cc1cn(CC)nn1	901239158	582581151	/nfs/dbraw/zinc/58/11/51/582581151.db2.gz	NWUHVBHFYOZRQM-UHFFFAOYSA-N	0	0	193.254	0.798	10	30		ACEERN
C=CCNN=C1CCO[C@]12CCOC2	901236125	582581183	/nfs/dbraw/zinc/58/11/83/582581183.db2.gz	ASLXGUUZRKNRSG-JTQLQIEISA-N	0	0	196.250	0.697	10	30		ACEERN
C#CCON=Cc1cn(CC)nn1	901242831	582581198	/nfs/dbraw/zinc/58/11/98/582581198.db2.gz	GNAZLWDEUOGLNA-UHFFFAOYSA-N	0	0	178.195	0.282	10	30		ACEERN
C=CCNN=Cc1cn(CC)nn1	901236129	582581272	/nfs/dbraw/zinc/58/12/72/582581272.db2.gz	ASUVMAMBRWNBLB-UHFFFAOYSA-N	0	0	179.227	0.408	10	30		ACEERN
C#CCON=C1CCO[C@]12CCOC2	901244362	582581303	/nfs/dbraw/zinc/58/13/03/582581303.db2.gz	TVDCLNXYRDGOQA-JTQLQIEISA-N	0	0	195.218	0.572	10	30		ACEERN
C#CCON=Cc1cn(CC)cn1	901244788	582581310	/nfs/dbraw/zinc/58/13/10/582581310.db2.gz	XNZUGQBTOJHJDD-UHFFFAOYSA-N	0	0	177.207	0.887	10	30		ACEERN
CC(=NNC[C@@H](C)O)c1ccnnc1	901248042	582581324	/nfs/dbraw/zinc/58/13/24/582581324.db2.gz	PCCHIVTUCFAHAJ-SSDOTTSWSA-N	0	0	194.238	0.171	10	30		ACEERN
CCCC(=O)C(=O)N=C1C[C@@H](C)ON1	901250987	582581637	/nfs/dbraw/zinc/58/16/37/582581637.db2.gz	YDYRXPMQSSAJMD-FKCQFORESA-N	0	0	198.222	0.162	10	30		ACEERN
C[C@@H]1CC(NC(=O)CCF)=NO1	901250487	582581639	/nfs/dbraw/zinc/58/16/39/582581639.db2.gz	UQTKBIDKKAUBJP-RXMQYKEDSA-N	0	0	174.175	0.585	10	30		ACEERN
C[C@H]1CC(NC(=O)CCF)=NO1	901250488	582581652	/nfs/dbraw/zinc/58/16/52/582581652.db2.gz	UQTKBIDKKAUBJP-YFKPBYRVSA-N	0	0	174.175	0.585	10	30		ACEERN
CCCC(=O)C(=O)N=C1C[C@H](C)ON1	901250989	582581729	/nfs/dbraw/zinc/58/17/29/582581729.db2.gz	YDYRXPMQSSAJMD-NBJOHNLQSA-N	0	0	198.222	0.162	10	30		ACEERN
CCCC(=O)C(=O)N=C1C[C@@H](C)ON1	901250990	582581861	/nfs/dbraw/zinc/58/18/61/582581861.db2.gz	YDYRXPMQSSAJMD-OHUBKANTSA-N	0	0	198.222	0.162	10	30		ACEERN
C#CCNN=Cc1nccn1C1CC1	901250566	582581903	/nfs/dbraw/zinc/58/19/03/582581903.db2.gz	WHMBJGDPGHTPAK-UHFFFAOYSA-N	0	0	188.234	0.775	10	30		ACEERN
CCCC(=O)C(=O)N=C1C[C@H](C)ON1	901250988	582582086	/nfs/dbraw/zinc/58/20/86/582582086.db2.gz	YDYRXPMQSSAJMD-FWDZIHJBSA-N	0	0	198.222	0.162	10	30		ACEERN
C#CCn1ccnc1C=NNCC	901281713	582583245	/nfs/dbraw/zinc/58/32/45/582583245.db2.gz	VJTLYLVYPDPXPF-UHFFFAOYSA-N	0	0	176.223	0.460	10	30		ACEERN
C=Cn1cc(C=NNCC)cn1	901281138	582583355	/nfs/dbraw/zinc/58/33/55/582583355.db2.gz	KDTNGGOZNLEEFX-UHFFFAOYSA-N	0	0	164.212	0.927	10	30		ACEERN
C=CC[C@@H](CO)CNC(=O)CCF	901323551	582584350	/nfs/dbraw/zinc/58/43/50/582584350.db2.gz	UAOWYXALOPBTFY-MRVPVSSYSA-N	0	0	189.230	0.647	10	30		ACEERN
CC#CCCNC(=O)[C@H](O)/C=C\C	901358319	582584353	/nfs/dbraw/zinc/58/43/53/582584353.db2.gz	UGOHFLLIZBWNEP-WQAKUFEDSA-N	0	0	181.235	0.453	10	30		ACEERN
CC#CCCNC(=O)c1n[nH]cc1F	901357726	582584366	/nfs/dbraw/zinc/58/43/66/582584366.db2.gz	OUTGDDMWCFYVDN-UHFFFAOYSA-N	0	0	195.197	0.692	10	30		ACEERN
CC#CCCNC(=O)[C@H](O)/C=C/C	901358317	582584384	/nfs/dbraw/zinc/58/43/84/582584384.db2.gz	UGOHFLLIZBWNEP-ILFKPUCNSA-N	0	0	181.235	0.453	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H](O)/C=C\C	901348818	582584482	/nfs/dbraw/zinc/58/44/82/582584482.db2.gz	DORRQKOJAGNWQS-SSJHQANKSA-N	0	0	183.251	0.958	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H](O)/C=C/C	901348820	582584507	/nfs/dbraw/zinc/58/45/07/582584507.db2.gz	DORRQKOJAGNWQS-VUHVRTRXSA-N	0	0	183.251	0.958	10	30		ACEERN
CC#CCCNC(=O)[C@@H](O)/C=C\C	901358320	582584511	/nfs/dbraw/zinc/58/45/11/582584511.db2.gz	UGOHFLLIZBWNEP-WYDVEAGSSA-N	0	0	181.235	0.453	10	30		ACEERN
CC#CCCNC(=O)CCF	901356403	582584561	/nfs/dbraw/zinc/58/45/61/582584561.db2.gz	CORZFEHTXMBLGN-UHFFFAOYSA-N	0	0	157.188	0.876	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H](O)/C=C\C	901348819	582584589	/nfs/dbraw/zinc/58/45/89/582584589.db2.gz	DORRQKOJAGNWQS-UDIARPCQSA-N	0	0	183.251	0.958	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H](O)/C=C/C	901348817	582584644	/nfs/dbraw/zinc/58/46/44/582584644.db2.gz	DORRQKOJAGNWQS-CYNONHLPSA-N	0	0	183.251	0.958	10	30		ACEERN
CC#CCCNC(=O)[C@@H](O)/C=C/C	901358318	582584753	/nfs/dbraw/zinc/58/47/53/582584753.db2.gz	UGOHFLLIZBWNEP-IYNCYZAOSA-N	0	0	181.235	0.453	10	30		ACEERN
O=C(NO)c1ncnc2sccc12	901367422	582584947	/nfs/dbraw/zinc/58/49/47/582584947.db2.gz	DTGZPAXNNJOKAN-UHFFFAOYSA-N	0	0	195.203	0.810	10	30		ACEERN
C[C@]1(C(=O)NO)CC1(F)F	901367428	582585030	/nfs/dbraw/zinc/58/50/30/582585030.db2.gz	FHFMNMLDAMOAHN-SCSAIBSYSA-N	0	0	151.112	0.537	10	30		ACEERN
C[C@@]1(C(=O)NO)CC1(F)F	901367427	582585339	/nfs/dbraw/zinc/58/53/39/582585339.db2.gz	FHFMNMLDAMOAHN-BYPYZUCNSA-N	0	0	151.112	0.537	10	30		ACEERN
COc1ccc(C(=O)NO)o1	901367463	582585387	/nfs/dbraw/zinc/58/53/87/582585387.db2.gz	HCCBJIRWZXLNCB-UHFFFAOYSA-N	0	0	157.125	0.407	10	30		ACEERN
CSc1cccnc1C(=O)NO	901368025	582585407	/nfs/dbraw/zinc/58/54/07/582585407.db2.gz	PMICXKXDTQVDOT-UHFFFAOYSA-N	0	0	184.220	0.923	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)Cn1cnc(C#N)n1	901431499	582585898	/nfs/dbraw/zinc/58/58/98/582585898.db2.gz	MLMLGLRMRHZJMD-RNFRBKRXSA-N	0	0	190.206	0.375	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)Cn1cnc(C#N)n1	901431501	582585925	/nfs/dbraw/zinc/58/59/25/582585925.db2.gz	MLMLGLRMRHZJMD-RQJHMYQMSA-N	0	0	190.206	0.375	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)Cn1cnc(C#N)n1	901431490	582585956	/nfs/dbraw/zinc/58/59/56/582585956.db2.gz	MLMLGLRMRHZJMD-BQBZGAKWSA-N	0	0	190.206	0.375	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)Cn1cnc(C#N)n1	901431497	582585981	/nfs/dbraw/zinc/58/59/81/582585981.db2.gz	MLMLGLRMRHZJMD-NKWVEPMBSA-N	0	0	190.206	0.375	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)Cn1ccnc1C#N	901525934	582587401	/nfs/dbraw/zinc/58/74/01/582587401.db2.gz	BAEXGHJJFXHNIM-YUMQZZPRSA-N	0	0	189.218	0.980	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)Cn1ccnc1C#N	901525931	582587609	/nfs/dbraw/zinc/58/76/09/582587609.db2.gz	BAEXGHJJFXHNIM-HTQZYQBOSA-N	0	0	189.218	0.980	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)Cn1ccnc1C#N	901525932	582587623	/nfs/dbraw/zinc/58/76/23/582587623.db2.gz	BAEXGHJJFXHNIM-JGVFFNPUSA-N	0	0	189.218	0.980	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)Cn1ccnc1C#N	901525933	582587660	/nfs/dbraw/zinc/58/76/60/582587660.db2.gz	BAEXGHJJFXHNIM-SFYZADRCSA-N	0	0	189.218	0.980	10	30		ACEERN
C=CCn1cc(S(C)(=O)=O)cn1	901600583	582588383	/nfs/dbraw/zinc/58/83/83/582588383.db2.gz	FXOYPZKWLIQOAK-UHFFFAOYSA-N	0	0	186.236	0.473	10	30		ACEERN
COCC#CCOc1cncnc1	901705750	582590883	/nfs/dbraw/zinc/59/08/83/582590883.db2.gz	GJEAUIYPDNRFAG-UHFFFAOYSA-N	0	0	178.191	0.505	10	30		ACEERN
C=C(C)C[C@H]([NH2+][C@H]1CCOC1)C(=O)[O-]	901678973	582590942	/nfs/dbraw/zinc/59/09/42/582590942.db2.gz	LEDARRNNLXQHJB-IUCAKERBSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C)C[C@@H]([NH2+][C@H]1CCOC1)C(=O)[O-]	901678971	582591164	/nfs/dbraw/zinc/59/11/64/582591164.db2.gz	LEDARRNNLXQHJB-DTWKUNHWSA-N	0	0	199.250	0.784	10	30		ACEERN
C=C(C)C[C@@H]([NH2+][C@@H]1CCOC1)C(=O)[O-]	901678975	582591171	/nfs/dbraw/zinc/59/11/71/582591171.db2.gz	LEDARRNNLXQHJB-RKDXNWHRSA-N	0	0	199.250	0.784	10	30		ACEERN
CC#CCOc1cncnc1	901703071	582591212	/nfs/dbraw/zinc/59/12/12/582591212.db2.gz	HQICVFRQVHBGPU-UHFFFAOYSA-N	0	0	148.165	0.879	10	30		ACEERN
C=C(C)C[C@H]([NH2+][C@@H]1CCOC1)C(=O)[O-]	901678970	582591313	/nfs/dbraw/zinc/59/13/13/582591313.db2.gz	LEDARRNNLXQHJB-BDAKNGLRSA-N	0	0	199.250	0.784	10	30		ACEERN
C[C@H](CC#N)N(C)CN1CCOC1=O	902113610	582594051	/nfs/dbraw/zinc/59/40/51/582594051.db2.gz	GUAXHHNDNQRWQU-MRVPVSSYSA-N	0	0	197.238	0.630	10	30		ACEERN
C=C(C)CN(C)CN1CCOC1=O	902212456	582594256	/nfs/dbraw/zinc/59/42/56/582594256.db2.gz	FQBRMTWTINZUPD-UHFFFAOYSA-N	0	0	184.239	0.904	10	30		ACEERN
C[C@@H](CC#N)N(C)CN1CCOC1=O	902113611	582594711	/nfs/dbraw/zinc/59/47/11/582594711.db2.gz	GUAXHHNDNQRWQU-QMMMGPOBSA-N	0	0	197.238	0.630	10	30		ACEERN
CCN(CN1CCOC1=O)[C@@H](C)C#N	902316899	582595856	/nfs/dbraw/zinc/59/58/56/582595856.db2.gz	DROKSSNQWITXHT-QMMMGPOBSA-N	0	0	197.238	0.630	10	30		ACEERN
CCN(CN1CCOC1=O)[C@H](C)C#N	902316896	582596351	/nfs/dbraw/zinc/59/63/51/582596351.db2.gz	DROKSSNQWITXHT-MRVPVSSYSA-N	0	0	197.238	0.630	10	30		ACEERN
C=CCCSCCn1cnnn1	902328060	582597153	/nfs/dbraw/zinc/59/71/53/582597153.db2.gz	AAEVTOCMBQQIDV-UHFFFAOYSA-N	0	0	184.268	0.982	10	30		ACEERN
C=C(C)CSCCn1cnnn1	902334939	582597165	/nfs/dbraw/zinc/59/71/65/582597165.db2.gz	BZNSGTPSCPASTE-UHFFFAOYSA-N	0	0	184.268	0.982	10	30		ACEERN
C=CCSCCn1cnnn1	902325118	582597443	/nfs/dbraw/zinc/59/74/43/582597443.db2.gz	PIEWWRNKBLBZEQ-UHFFFAOYSA-N	0	0	170.241	0.592	10	30		ACEERN
C#CCCCSCCn1cnnn1	902351842	582598439	/nfs/dbraw/zinc/59/84/39/582598439.db2.gz	RXTQXPWMDUQSBQ-UHFFFAOYSA-N	0	0	196.279	0.820	10	30		ACEERN
CON1CC[C@H](ON=CC2CC2)C1=O	902532397	582609200	/nfs/dbraw/zinc/60/92/00/582609200.db2.gz	NDHIBHLPJDOPQU-QMMMGPOBSA-N	0	0	198.222	0.561	10	30		ACEERN
CON1CC[C@@H](ON=CC2CC2)C1=O	902532395	582609283	/nfs/dbraw/zinc/60/92/83/582609283.db2.gz	NDHIBHLPJDOPQU-MRVPVSSYSA-N	0	0	198.222	0.561	10	30		ACEERN
C#CCOCCOCc1cn[nH]c1	902588599	582609783	/nfs/dbraw/zinc/60/97/83/582609783.db2.gz	NGLBMFFRPQDHOD-UHFFFAOYSA-N	0	0	180.207	0.576	10	30		ACEERN
C[C@@H](C#N)OCCOCc1cn[nH]c1	902588013	582609794	/nfs/dbraw/zinc/60/97/94/582609794.db2.gz	GGTCGEODGNIBJE-QMMMGPOBSA-N	0	0	195.222	0.855	10	30		ACEERN
C#CCCOCc1cn[nH]c1	902588827	582609927	/nfs/dbraw/zinc/60/99/27/582609927.db2.gz	SEDIGSCKYGWRIZ-UHFFFAOYSA-N	0	0	150.181	0.950	10	30		ACEERN
CC#CCOCc1cn[nH]c1	902588305	582610022	/nfs/dbraw/zinc/61/00/22/582610022.db2.gz	LADVBQUDXLPTTR-UHFFFAOYSA-N	0	0	150.181	0.950	10	30		ACEERN
C[C@H](C#N)OCCOCc1cn[nH]c1	902588008	582610101	/nfs/dbraw/zinc/61/01/01/582610101.db2.gz	GGTCGEODGNIBJE-MRVPVSSYSA-N	0	0	195.222	0.855	10	30		ACEERN
COCC#CCOCc1cn[nH]c1	902588335	582610260	/nfs/dbraw/zinc/61/02/60/582610260.db2.gz	LOGPEXNLVUUFKU-UHFFFAOYSA-N	0	0	180.207	0.576	10	30		ACEERN
CC#CCON=C(N)CN(C)C	902611181	582610548	/nfs/dbraw/zinc/61/05/48/582610548.db2.gz	CTHGKSNYZBEZNT-UHFFFAOYSA-N	0	0	169.228	0.070	10	30		ACEERN
C#CCCONC(=O)N(C)C	902602587	582610727	/nfs/dbraw/zinc/61/07/27/582610727.db2.gz	BXQGVLLWDNGHPS-UHFFFAOYSA-N	0	0	156.185	0.213	10	30		ACEERN
CC#CCONC(=O)N(C)C	902602633	582610886	/nfs/dbraw/zinc/61/08/86/582610886.db2.gz	CAXLYMDWFCGPOJ-UHFFFAOYSA-N	0	0	156.185	0.213	10	30		ACEERN
C=C[C@H](CO)NCc1cn(CC)cn1	902621374	582610927	/nfs/dbraw/zinc/61/09/27/582610927.db2.gz	HAJUEECPRNEZPP-SECBINFHSA-N	0	0	195.266	0.540	10	30		ACEERN
C=C(C)CON=C(N)CN(C)C	902611101	582610948	/nfs/dbraw/zinc/61/09/48/582610948.db2.gz	ACLQYWKJNOIERE-UHFFFAOYSA-N	0	0	171.244	0.623	10	30		ACEERN
CC(C)CON=C(N)c1nccn1C	902665084	582611274	/nfs/dbraw/zinc/61/12/74/582611274.db2.gz	HLDGBICMWMOUBW-UHFFFAOYSA-N	0	0	196.254	0.713	10	30		ACEERN
C=CCON=C(N)c1nccn1C	902665839	582611304	/nfs/dbraw/zinc/61/13/04/582611304.db2.gz	ZEUNIOSYCRQFKA-UHFFFAOYSA-N	0	0	180.211	0.243	10	30		ACEERN
CCON=C(N)c1nccn1C	902664865	582611326	/nfs/dbraw/zinc/61/13/26/582611326.db2.gz	BPKSZMYQXOKVAU-UHFFFAOYSA-N	0	0	168.200	0.077	10	30		ACEERN
C=CCCON=C(N)c1nccn1C	902664993	582611377	/nfs/dbraw/zinc/61/13/77/582611377.db2.gz	FGXIQNCRTJTTQS-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
CC#CCON=C(N)c1nccn1C	902665850	582611564	/nfs/dbraw/zinc/61/15/64/582611564.db2.gz	ZOYMBGIOSIJSFO-UHFFFAOYSA-N	0	0	192.222	0.080	10	30		ACEERN
CCCCON=C(N)c1nccn1C	902665089	582611594	/nfs/dbraw/zinc/61/15/94/582611594.db2.gz	HMDHMCLJTBAWDM-UHFFFAOYSA-N	0	0	196.254	0.857	10	30		ACEERN
Cn1ccnc1C(N)=NOC1CCC1	902665454	582611661	/nfs/dbraw/zinc/61/16/61/582611661.db2.gz	PYLPTNIOGWAQPD-UHFFFAOYSA-N	0	0	194.238	0.610	10	30		ACEERN
C=C(C)CON=C(N)c1nccn1C	902665449	582611685	/nfs/dbraw/zinc/61/16/85/582611685.db2.gz	PTIATEKWRYSQGV-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
CC(C)ON=C(N)c1nccn1C	902665259	582611851	/nfs/dbraw/zinc/61/18/51/582611851.db2.gz	MITWTMJVJMFWNG-UHFFFAOYSA-N	0	0	182.227	0.465	10	30		ACEERN
CCCON=C(N)c1nccn1C	902667156	582611889	/nfs/dbraw/zinc/61/18/89/582611889.db2.gz	ZBKIDOKRVHSTDH-UHFFFAOYSA-N	0	0	182.227	0.467	10	30		ACEERN
C#CCN(C)C(=O)c1nc(CC)no1	902675735	582611967	/nfs/dbraw/zinc/61/19/67/582611967.db2.gz	GOHFVHOHYNTJQI-UHFFFAOYSA-N	0	0	193.206	0.337	10	30		ACEERN
Cn1ccnc1C(N)=NOCC1CC1	902665831	582611971	/nfs/dbraw/zinc/61/19/71/582611971.db2.gz	YWFKSWAAGDVDCZ-UHFFFAOYSA-N	0	0	194.238	0.467	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)OC1COC1	902926554	582617636	/nfs/dbraw/zinc/61/76/36/582617636.db2.gz	DDELRWSKDCDVHN-QMMMGPOBSA-N	0	0	197.234	0.913	10	30		ACEERN
CC#CCON=C(C)C(C)=O	902760225	582612960	/nfs/dbraw/zinc/61/29/60/582612960.db2.gz	CFDSBBQKVVEHEK-UHFFFAOYSA-N	0	0	153.181	0.991	10	30		ACEERN
CC(=O)C(C)=NOCc1ccn(C)n1	902758451	582612975	/nfs/dbraw/zinc/61/29/75/582612975.db2.gz	PGUCHZDSRYVHPJ-UHFFFAOYSA-N	0	0	195.222	0.902	10	30		ACEERN
CC(=O)C(C)=NOCc1cn(C)nn1	902760196	582612976	/nfs/dbraw/zinc/61/29/76/582612976.db2.gz	ANNIIEPAUKYNHV-UHFFFAOYSA-N	0	0	196.210	0.297	10	30		ACEERN
CC(=O)C(C)=NOCCC1(O)CC1	902760210	582613029	/nfs/dbraw/zinc/61/30/29/582613029.db2.gz	BHDMNORMXNPYIY-UHFFFAOYSA-N	0	0	185.223	0.883	10	30		ACEERN
CC(=O)C(C)=NOCc1nonc1C	902758102	582613082	/nfs/dbraw/zinc/61/30/82/582613082.db2.gz	GQUNFGDGRJNOBY-UHFFFAOYSA-N	0	0	197.194	0.860	10	30		ACEERN
COCCON=C(C)C(C)=O	902760209	582613102	/nfs/dbraw/zinc/61/31/02/582613102.db2.gz	BGKFQILZPQJCSH-UHFFFAOYSA-N	0	0	159.185	0.614	10	30		ACEERN
CC(=O)C(C)=NOCC1OCCO1	902760219	582613291	/nfs/dbraw/zinc/61/32/91/582613291.db2.gz	BRWFWTNHCKAZDS-UHFFFAOYSA-N	0	0	187.195	0.341	10	30		ACEERN
C#CCCON=C(C)C(C)=O	902760418	582613303	/nfs/dbraw/zinc/61/33/03/582613303.db2.gz	GHNOJJJUANODSX-UHFFFAOYSA-N	0	0	153.181	0.991	10	30		ACEERN
CC(=O)C(C)=NOCc1ccnn1C	902758467	582613471	/nfs/dbraw/zinc/61/34/71/582613471.db2.gz	QGMLEOKNURXRSO-UHFFFAOYSA-N	0	0	195.222	0.902	10	30		ACEERN
C=CCNC(=O)OC1COC1	902778426	582613611	/nfs/dbraw/zinc/61/36/11/582613611.db2.gz	SIUAMCGIFCQUDZ-UHFFFAOYSA-N	0	0	157.169	0.297	10	30		ACEERN
C#CCCONC(=O)NCC	902771934	582613918	/nfs/dbraw/zinc/61/39/18/582613918.db2.gz	BFQQCLCLGDOCHU-UHFFFAOYSA-N	0	0	156.185	0.260	10	30		ACEERN
C=C(C)CN(CC)C(=O)CCO	902777496	582614176	/nfs/dbraw/zinc/61/41/76/582614176.db2.gz	BACUBNKINAJQIK-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
C#CCN(CC)C(=O)OC1COC1	902822867	582614656	/nfs/dbraw/zinc/61/46/56/582614656.db2.gz	MYYZBZAXCOOJFJ-UHFFFAOYSA-N	0	0	183.207	0.477	10	30		ACEERN
C=CCCN1[C@@H](C)CCS1(=O)=O	902847236	582615162	/nfs/dbraw/zinc/61/51/62/582615162.db2.gz	SRNPYTGEYUGSPC-QMMMGPOBSA-N	0	0	189.280	0.987	10	30		ACEERN
CC#CCN1[C@@H](C)CCS1(=O)=O	902847339	582615205	/nfs/dbraw/zinc/61/52/05/582615205.db2.gz	NNTNOUZFPCJEQP-QMMMGPOBSA-N	0	0	187.264	0.434	10	30		ACEERN
C=CCCN1[C@H](C)CCS1(=O)=O	902847235	582615213	/nfs/dbraw/zinc/61/52/13/582615213.db2.gz	SRNPYTGEYUGSPC-MRVPVSSYSA-N	0	0	189.280	0.987	10	30		ACEERN
C#CCCNC(=O)OC1COC1	902863631	582615221	/nfs/dbraw/zinc/61/52/21/582615221.db2.gz	MKFLLKROCIAWJE-UHFFFAOYSA-N	0	0	169.180	0.135	10	30		ACEERN
C=CCN1[C@@H](C)CCS1(=O)=O	902848467	582615260	/nfs/dbraw/zinc/61/52/60/582615260.db2.gz	ZPXRRYLXHCWWEL-ZETCQYMHSA-N	0	0	175.253	0.596	10	30		ACEERN
C=C(C)CN1[C@H](C)CCS1(=O)=O	902847099	582615622	/nfs/dbraw/zinc/61/56/22/582615622.db2.gz	MFRKQAKICDVZFW-MRVPVSSYSA-N	0	0	189.280	0.987	10	30		ACEERN
CC#CCN1[C@H](C)CCS1(=O)=O	902847337	582615623	/nfs/dbraw/zinc/61/56/23/582615623.db2.gz	NNTNOUZFPCJEQP-MRVPVSSYSA-N	0	0	187.264	0.434	10	30		ACEERN
C=C(C)CN1[C@@H](C)CCS1(=O)=O	902847100	582615649	/nfs/dbraw/zinc/61/56/49/582615649.db2.gz	MFRKQAKICDVZFW-QMMMGPOBSA-N	0	0	189.280	0.987	10	30		ACEERN
C=CCN1[C@H](C)CCS1(=O)=O	902848466	582615655	/nfs/dbraw/zinc/61/56/55/582615655.db2.gz	ZPXRRYLXHCWWEL-SSDOTTSWSA-N	0	0	175.253	0.596	10	30		ACEERN
C=C(Cl)CNC(=O)OC1COC1	902867908	582615435	/nfs/dbraw/zinc/61/54/35/582615435.db2.gz	OODLBXXIKUBJSU-UHFFFAOYSA-N	0	0	191.614	0.864	10	30		ACEERN
C#CCN(CC#C)C(=O)OC1COC1	902885354	582615982	/nfs/dbraw/zinc/61/59/82/582615982.db2.gz	BJHQSXYAHZDECJ-UHFFFAOYSA-N	0	0	193.202	0.090	10	30		ACEERN
C#CC(C)(C)NC(=O)OC1COC1	902895765	582616085	/nfs/dbraw/zinc/61/60/85/582616085.db2.gz	IZDYIMIXKDCLFC-UHFFFAOYSA-N	0	0	183.207	0.523	10	30		ACEERN
C#CCCCNC(=O)OC1COC1	902881538	582616095	/nfs/dbraw/zinc/61/60/95/582616095.db2.gz	PPDFIQKSUGDONQ-UHFFFAOYSA-N	0	0	183.207	0.525	10	30		ACEERN
C#CCCCCNC(=O)OC1COC1	902900380	582616096	/nfs/dbraw/zinc/61/60/96/582616096.db2.gz	PBVHYDQGKJWFNF-UHFFFAOYSA-N	0	0	197.234	0.915	10	30		ACEERN
C=C[C@@H](C)NC(=O)OC1COC1	902900770	582616598	/nfs/dbraw/zinc/61/65/98/582616598.db2.gz	UZARVZNQIBRCEG-ZCFIWIBFSA-N	0	0	171.196	0.686	10	30		ACEERN
C=C[C@H](C)NC(=O)OC1COC1	902900769	582616726	/nfs/dbraw/zinc/61/67/26/582616726.db2.gz	UZARVZNQIBRCEG-LURJTMIESA-N	0	0	171.196	0.686	10	30		ACEERN
CC#CCNC(=O)OC1COC1	902913063	582616826	/nfs/dbraw/zinc/61/68/26/582616826.db2.gz	DSZOXLFLMZLWFQ-UHFFFAOYSA-N	0	0	169.180	0.135	10	30		ACEERN
C=CCONC(=O)OC1COC1	902942115	582616857	/nfs/dbraw/zinc/61/68/57/582616857.db2.gz	BIVLSBHKXLJXQS-UHFFFAOYSA-N	0	0	173.168	0.229	10	30		ACEERN
C#C[C@@H](NC(=O)OC1COC1)C(C)C	902931727	582617086	/nfs/dbraw/zinc/61/70/86/582617086.db2.gz	WEFSROBCUVLBFI-SECBINFHSA-N	0	0	197.234	0.769	10	30		ACEERN
C#C[C@@H](C)NC(=O)OC1COC1	902923595	582617104	/nfs/dbraw/zinc/61/71/04/582617104.db2.gz	MDPYJXZHHDICNS-ZCFIWIBFSA-N	0	0	169.180	0.133	10	30		ACEERN
C#C[C@H](NC(=O)OC1COC1)C(C)C	902931729	582617229	/nfs/dbraw/zinc/61/72/29/582617229.db2.gz	WEFSROBCUVLBFI-VIFPVBQESA-N	0	0	197.234	0.769	10	30		ACEERN
C#C[C@H](CCC)NC(=O)OC1COC1	902926553	582617236	/nfs/dbraw/zinc/61/72/36/582617236.db2.gz	DDELRWSKDCDVHN-MRVPVSSYSA-N	0	0	197.234	0.913	10	30		ACEERN
C#C[C@@H](CC)NC(=O)OC1COC1	902928164	582617240	/nfs/dbraw/zinc/61/72/40/582617240.db2.gz	XOPVYIFCDQKWKP-ZETCQYMHSA-N	0	0	183.207	0.523	10	30		ACEERN
C#C[C@H](CC)NC(=O)OC1COC1	902928163	582617253	/nfs/dbraw/zinc/61/72/53/582617253.db2.gz	XOPVYIFCDQKWKP-SSDOTTSWSA-N	0	0	183.207	0.523	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)OC1COC1	902929232	582617371	/nfs/dbraw/zinc/61/73/71/582617371.db2.gz	VJBQDMRQKFLWKT-SSDOTTSWSA-N	0	0	183.207	0.475	10	30		ACEERN
C=CCN(C)C(=O)OC1COC1	902923819	582617411	/nfs/dbraw/zinc/61/74/11/582617411.db2.gz	QCPBIUCYWIEXAS-UHFFFAOYSA-N	0	0	171.196	0.640	10	30		ACEERN
C#C[C@H](C)NC(=O)OC1COC1	902923594	582617416	/nfs/dbraw/zinc/61/74/16/582617416.db2.gz	MDPYJXZHHDICNS-LURJTMIESA-N	0	0	169.180	0.133	10	30		ACEERN
C=CCCN(C)C(=O)CCO	902924119	582617418	/nfs/dbraw/zinc/61/74/18/582617418.db2.gz	ATTDDJUCRPKSNB-UHFFFAOYSA-N	0	0	157.213	0.403	10	30		ACEERN
CC#CCCNC(=O)OC1COC1	902923476	582617432	/nfs/dbraw/zinc/61/74/32/582617432.db2.gz	WHBDSXXVSMRXCO-UHFFFAOYSA-N	0	0	183.207	0.525	10	30		ACEERN
C#CCN(C(=O)OC1COC1)C1CC1	902922870	582617467	/nfs/dbraw/zinc/61/74/67/582617467.db2.gz	LCRFQLVBORKFQJ-UHFFFAOYSA-N	0	0	195.218	0.619	10	30		ACEERN
C=C(C)CNC(=O)OC1COC1	902923997	582617554	/nfs/dbraw/zinc/61/75/54/582617554.db2.gz	XPUJDPYHBLEJSW-UHFFFAOYSA-N	0	0	171.196	0.688	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)OC1COC1	902929233	582617640	/nfs/dbraw/zinc/61/76/40/582617640.db2.gz	VJBQDMRQKFLWKT-ZETCQYMHSA-N	0	0	183.207	0.475	10	30		ACEERN
CC#CCN(C)C(=O)OC1COC1	902940118	582617892	/nfs/dbraw/zinc/61/78/92/582617892.db2.gz	VQRFFQSJPYCZMZ-UHFFFAOYSA-N	0	0	183.207	0.477	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)CCO)C1	902967114	582617963	/nfs/dbraw/zinc/61/79/63/582617963.db2.gz	BNTJRAKYTQITQO-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)OC1COC1	902965877	582617979	/nfs/dbraw/zinc/61/79/79/582617979.db2.gz	NCLOHBMECKVUNY-JTQLQIEISA-N	0	0	197.234	0.913	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)CCO)C1	902967113	582618072	/nfs/dbraw/zinc/61/80/72/582618072.db2.gz	BNTJRAKYTQITQO-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)OC1COC1	902965878	582618129	/nfs/dbraw/zinc/61/81/29/582618129.db2.gz	NCLOHBMECKVUNY-SNVBAGLBSA-N	0	0	197.234	0.913	10	30		ACEERN
C#CC1(F)CN(C(=O)OC2COC2)C1	902966337	582618147	/nfs/dbraw/zinc/61/81/47/582618147.db2.gz	SMWLQKNAXVYREM-UHFFFAOYSA-N	0	0	199.181	0.179	10	30		ACEERN
C#CCN(C)C(=O)OC1COC1	902933765	582618213	/nfs/dbraw/zinc/61/82/13/582618213.db2.gz	NAWBMOKVOPMGNM-UHFFFAOYSA-N	0	0	169.180	0.087	10	30		ACEERN
C=C[C@H](C)ONC(=O)OC1COC1	902950932	582618469	/nfs/dbraw/zinc/61/84/69/582618469.db2.gz	QTGKLIZICSKSLM-LURJTMIESA-N	0	0	187.195	0.618	10	30		ACEERN
C=C(C)CONC(=O)OC1COC1	902949954	582618507	/nfs/dbraw/zinc/61/85/07/582618507.db2.gz	DNFORKJSTOBFFD-UHFFFAOYSA-N	0	0	187.195	0.619	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)CCO)C1	902949316	582618573	/nfs/dbraw/zinc/61/85/73/582618573.db2.gz	URZYBWWUZZNBII-JTQLQIEISA-N	0	0	195.262	0.631	10	30		ACEERN
C=C[C@@H](C)ONC(=O)OC1COC1	902950933	582618585	/nfs/dbraw/zinc/61/85/85/582618585.db2.gz	QTGKLIZICSKSLM-ZCFIWIBFSA-N	0	0	187.195	0.618	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)CCO	902948229	582618587	/nfs/dbraw/zinc/61/85/87/582618587.db2.gz	YSSKIEHTZHYJJK-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCCNC(=O)OC1COC1	902953510	582618600	/nfs/dbraw/zinc/61/86/00/582618600.db2.gz	WWJBULSMQXYNOJ-UHFFFAOYSA-N	0	0	171.196	0.688	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)CCO)C1	902950402	582618603	/nfs/dbraw/zinc/61/86/03/582618603.db2.gz	KHEFKASWHOQHGS-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)CCO)C1	902949317	582618624	/nfs/dbraw/zinc/61/86/24/582618624.db2.gz	URZYBWWUZZNBII-SNVBAGLBSA-N	0	0	195.262	0.631	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)CCO)C1	902950403	582618626	/nfs/dbraw/zinc/61/86/26/582618626.db2.gz	KHEFKASWHOQHGS-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCN(C(=O)OC1COC1)C(C)C	902968448	582618695	/nfs/dbraw/zinc/61/86/95/582618695.db2.gz	IPJUOFYELYWIFG-UHFFFAOYSA-N	0	0	197.234	0.865	10	30		ACEERN
C=CCOCCCNC(=O)CCO	902955202	582618706	/nfs/dbraw/zinc/61/87/06/582618706.db2.gz	MJESAWJQFFYTIR-UHFFFAOYSA-N	0	0	187.239	0.078	10	30		ACEERN
C[C@]1(C#N)CCN(C(=O)CCO)C1	902955813	582619261	/nfs/dbraw/zinc/61/92/61/582619261.db2.gz	XUDYYQRWMYANCK-SECBINFHSA-N	0	0	182.223	0.131	10	30		ACEERN
C[C@@]1(C#N)CCN(C(=O)CCO)C1	902955814	582619265	/nfs/dbraw/zinc/61/92/65/582619265.db2.gz	XUDYYQRWMYANCK-VIFPVBQESA-N	0	0	182.223	0.131	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(=O)CCO)CC1	902963752	582619498	/nfs/dbraw/zinc/61/94/98/582619498.db2.gz	JLGMNKIGVTUBHM-MGCOHNPYSA-N	0	0	195.262	0.677	10	30		ACEERN
C=C1CN(C(=O)c2nc(C)ns2)C1	902991206	582619719	/nfs/dbraw/zinc/61/97/19/582619719.db2.gz	YZWZHPIHBMAQGL-UHFFFAOYSA-N	0	0	195.247	0.859	10	30		ACEERN
C=C1CN(C(=O)c2nccn2C)C1	902990701	582620390	/nfs/dbraw/zinc/62/03/90/582620390.db2.gz	PGACOODXQHVRQZ-UHFFFAOYSA-N	0	0	177.207	0.432	10	30		ACEERN
C=C1CN(C(=O)OC2COC2)C1	902991150	582620519	/nfs/dbraw/zinc/62/05/19/582620519.db2.gz	XRDDMQCMMNTRSC-UHFFFAOYSA-N	0	0	169.180	0.394	10	30		ACEERN
C=CC[C@H]1CCN1C(=O)CCO	903040524	582621150	/nfs/dbraw/zinc/62/11/50/582621150.db2.gz	QEQXDPSCRMACIT-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C=CC[C@@H]1CCN1C(=O)CCO	903040523	582621199	/nfs/dbraw/zinc/62/11/99/582621199.db2.gz	QEQXDPSCRMACIT-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
CN(C)C(=O)c1ccnc(C#N)c1	170041042	582622137	/nfs/dbraw/zinc/62/21/37/582622137.db2.gz	HNWFUCSTPBKQJT-UHFFFAOYSA-N	0	0	175.191	0.655	10	30		ACEERN
CC[C@H](C#N)N(CC)S(C)(=O)=O	903671192	582626482	/nfs/dbraw/zinc/62/64/82/582626482.db2.gz	FEKGXIGECPHGJQ-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
CC[C@@H](C#N)N(CC)S(C)(=O)=O	903671193	582626495	/nfs/dbraw/zinc/62/64/95/582626495.db2.gz	FEKGXIGECPHGJQ-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
O=C(NO)c1cnc(C2CC2)nc1	904157587	582631486	/nfs/dbraw/zinc/63/14/86/582631486.db2.gz	FDBUVCAWHAXYPR-UHFFFAOYSA-N	0	0	179.179	0.473	10	30		ACEERN
COCC(C)(C)CC(=O)NO	904157934	582631573	/nfs/dbraw/zinc/63/15/73/582631573.db2.gz	LYYSFASCQXWRET-UHFFFAOYSA-N	0	0	161.201	0.555	10	30		ACEERN
O=C(NO)[C@@H]1CCO[C@H]1C1CC1	904158614	582631599	/nfs/dbraw/zinc/63/15/99/582631599.db2.gz	ZVBFRVUWXYBLNC-RQJHMYQMSA-N	0	0	171.196	0.307	10	30		ACEERN
O=C(NO)[C@@H]1CCc2cccc(O)c21	904158285	582631695	/nfs/dbraw/zinc/63/16/95/582631695.db2.gz	SQHWSAGWEOOTGD-SSDOTTSWSA-N	0	0	193.202	0.927	10	30		ACEERN
CO[C@@H]1CCCC[C@H]1C(=O)NO	904157953	582631698	/nfs/dbraw/zinc/63/16/98/582631698.db2.gz	MPRCBKIUBVWZCC-RNFRBKRXSA-N	0	0	173.212	0.697	10	30		ACEERN
CO[C@H]1CCCC[C@@H]1C(=O)NO	904157950	582631774	/nfs/dbraw/zinc/63/17/74/582631774.db2.gz	MPRCBKIUBVWZCC-BQBZGAKWSA-N	0	0	173.212	0.697	10	30		ACEERN
CO[C@@H]1CCCC[C@@H]1C(=O)NO	904157952	582631805	/nfs/dbraw/zinc/63/18/05/582631805.db2.gz	MPRCBKIUBVWZCC-NKWVEPMBSA-N	0	0	173.212	0.697	10	30		ACEERN
CO[C@H]1CCCC[C@H]1C(=O)NO	904157954	582631846	/nfs/dbraw/zinc/63/18/46/582631846.db2.gz	MPRCBKIUBVWZCC-RQJHMYQMSA-N	0	0	173.212	0.697	10	30		ACEERN
CCC[C@@H](OC)C(=O)NO	904157518	582631871	/nfs/dbraw/zinc/63/18/71/582631871.db2.gz	BIGRLGKGCWDSBL-RXMQYKEDSA-N	0	0	147.174	0.307	10	30		ACEERN
COC(=O)[C@@H]1CC[C@H](C(=O)NO)C1	904158012	582631894	/nfs/dbraw/zinc/63/18/94/582631894.db2.gz	NWWPLUZKVAQPDN-NTSWFWBYSA-N	0	0	187.195	0.081	10	30		ACEERN
O=C(CSC1CC1)NO	904157566	582631927	/nfs/dbraw/zinc/63/19/27/582631927.db2.gz	DFCYDZSCAAQRIH-UHFFFAOYSA-N	0	0	147.199	0.387	10	30		ACEERN
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)NO	904157793	582631990	/nfs/dbraw/zinc/63/19/90/582631990.db2.gz	KDKIPMVUOSSRRH-NTSWFWBYSA-N	0	0	187.195	0.081	10	30		ACEERN
C=CCCc1noc(CON)n1	904122787	582631999	/nfs/dbraw/zinc/63/19/99/582631999.db2.gz	CQDVDMILHHROIW-UHFFFAOYSA-N	0	0	169.184	0.579	10	30		ACEERN
C=C1CC(c2noc(C(N)=O)n2)C1	904107909	582632091	/nfs/dbraw/zinc/63/20/91/582632091.db2.gz	AQHNMAUQPXYJSF-UHFFFAOYSA-N	0	0	179.179	0.602	10	30		ACEERN
C=C1CC(C)(c2noc(C(N)=O)n2)C1	904110701	582632167	/nfs/dbraw/zinc/63/21/67/582632167.db2.gz	FMNSOSKCGPXTAJ-UHFFFAOYSA-N	0	0	193.206	0.776	10	30		ACEERN
CCn1nc(C(=O)NO)cc1C1CC1	904157717	582632197	/nfs/dbraw/zinc/63/21/97/582632197.db2.gz	GLPIGXNSWLGSLB-UHFFFAOYSA-N	0	0	195.222	0.899	10	30		ACEERN
O=C(NO)[C@H]1CCc2cccc(O)c21	904158286	582632220	/nfs/dbraw/zinc/63/22/20/582632220.db2.gz	SQHWSAGWEOOTGD-ZETCQYMHSA-N	0	0	193.202	0.927	10	30		ACEERN
CCC[C@H](OC)C(=O)NO	904157519	582632246	/nfs/dbraw/zinc/63/22/46/582632246.db2.gz	BIGRLGKGCWDSBL-YFKPBYRVSA-N	0	0	147.174	0.307	10	30		ACEERN
CCCCN(O)C(=O)[C@@H]1[C@H]2COC[C@H]21	904214809	582633648	/nfs/dbraw/zinc/63/36/48/582633648.db2.gz	NTAXJSAVNVLPAP-BRPSZJMVSA-N	0	0	199.250	0.897	10	30		ACEERN
CCCCN(O)C(=O)CC(=O)NC	904212893	582633690	/nfs/dbraw/zinc/63/36/90/582633690.db2.gz	XDUKIHCDODQHAU-UHFFFAOYSA-N	0	0	188.227	0.140	10	30		ACEERN
C=CCN(C)Cc1ccc(N)nn1	904336332	582635284	/nfs/dbraw/zinc/63/52/84/582635284.db2.gz	GNBKPJIAQVQKPB-UHFFFAOYSA-N	0	0	178.239	0.677	10	30		ACEERN
C#CCNC(=O)N(CC#C)C(C)C	905144389	582643874	/nfs/dbraw/zinc/64/38/74/582643874.db2.gz	GTCSMVOGGPAZFL-UHFFFAOYSA-N	0	0	178.235	0.673	10	30		ACEERN
C=CCNC(=O)c1[nH]cnc1CC	905052811	582641280	/nfs/dbraw/zinc/64/12/80/582641280.db2.gz	QZUBUSSLGPRSHR-UHFFFAOYSA-N	0	0	179.223	0.888	10	30		ACEERN
C=CCNC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	905053378	582641944	/nfs/dbraw/zinc/64/19/44/582641944.db2.gz	ZZHPNWHLWUWQMM-HLTSFMKQSA-N	0	0	183.251	0.960	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	905053379	582642021	/nfs/dbraw/zinc/64/20/21/582642021.db2.gz	ZZHPNWHLWUWQMM-IWSPIJDZSA-N	0	0	183.251	0.960	10	30		ACEERN
N#CCCc1cn(C2=NOCC2)nn1	905062431	582642144	/nfs/dbraw/zinc/64/21/44/582642144.db2.gz	QDEKKLKYPJIXHH-UHFFFAOYSA-N	0	0	191.194	0.316	10	30		ACEERN
C[C@H](C#N)CNCC[N+](=O)[O-]	905103939	582642236	/nfs/dbraw/zinc/64/22/36/582642236.db2.gz	BPWCWEMNNJESAG-ZCFIWIBFSA-N	0	0	157.173	0.012	10	30		ACEERN
C[C@@H](C#N)CNCC[N+](=O)[O-]	905103938	582642266	/nfs/dbraw/zinc/64/22/66/582642266.db2.gz	BPWCWEMNNJESAG-LURJTMIESA-N	0	0	157.173	0.012	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@H](C)[C@H]1OCC	905053377	582642285	/nfs/dbraw/zinc/64/22/85/582642285.db2.gz	ZZHPNWHLWUWQMM-DJLDLDEBSA-N	0	0	183.251	0.960	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	905053380	582642490	/nfs/dbraw/zinc/64/24/90/582642490.db2.gz	ZZHPNWHLWUWQMM-YIZRAAEISA-N	0	0	183.251	0.960	10	30		ACEERN
C=CCNC(=O)N(CC)CCC(N)=O	905153157	582643205	/nfs/dbraw/zinc/64/32/05/582643205.db2.gz	VGJWARNSKNBHCW-UHFFFAOYSA-N	0	0	199.254	0.079	10	30		ACEERN
C#CCNC(=O)N1CCO[C@@H](C)CC1	905148136	582643422	/nfs/dbraw/zinc/64/34/22/582643422.db2.gz	IZFCBWHDVOEGMY-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)C(C)(C)OC	905145715	582643456	/nfs/dbraw/zinc/64/34/56/582643456.db2.gz	PSBGZYSARYHOQE-QMMMGPOBSA-N	0	0	198.266	0.732	10	30		ACEERN
C#CCNC(=O)N[C@H](C)C(C)(C)OC	905145714	582643457	/nfs/dbraw/zinc/64/34/57/582643457.db2.gz	PSBGZYSARYHOQE-MRVPVSSYSA-N	0	0	198.266	0.732	10	30		ACEERN
C=CCNC(=O)N1CCO[C@H](C)CC1	905148664	582643475	/nfs/dbraw/zinc/64/34/75/582643475.db2.gz	MRXISAGHKSMPQO-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)N1CC(C)(CO)C1	905161616	582643492	/nfs/dbraw/zinc/64/34/92/582643492.db2.gz	KWDNOCZLVDRGLU-UHFFFAOYSA-N	0	0	184.239	0.196	10	30		ACEERN
C=CC[S@](=O)Cc1ccn(C)n1	905193660	582643637	/nfs/dbraw/zinc/64/36/37/582643637.db2.gz	FEKNYQYLMXDZTQ-LBPRGKRZSA-N	0	0	184.264	0.855	10	30		ACEERN
C=CC[S@@](=O)Cc1cnn(C)c1	905181045	582643655	/nfs/dbraw/zinc/64/36/55/582643655.db2.gz	LRNAYSQVHAFNHV-GFCCVEGCSA-N	0	0	184.264	0.855	10	30		ACEERN
C=CC[S@](=O)CCC(=O)NC	905179398	582643661	/nfs/dbraw/zinc/64/36/61/582643661.db2.gz	AWQBNAKODIWWOK-NSHDSACASA-N	0	0	175.253	0.057	10	30		ACEERN
C=CCNC(=O)N1CCO[C@@H](C)CC1	905148667	582643698	/nfs/dbraw/zinc/64/36/98/582643698.db2.gz	MRXISAGHKSMPQO-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CC[S@](=O)Cc1cc[nH]n1	905179729	582643767	/nfs/dbraw/zinc/64/37/67/582643767.db2.gz	CLDNHHKSGVRXEX-NSHDSACASA-N	0	0	170.237	0.844	10	30		ACEERN
C=CC[S@@](=O)Cc1cc[nH]n1	905179721	582643786	/nfs/dbraw/zinc/64/37/86/582643786.db2.gz	CLDNHHKSGVRXEX-LLVKDONJSA-N	0	0	170.237	0.844	10	30		ACEERN
C#CCNC(=O)N1CCO[C@H](C)CC1	905148134	582643839	/nfs/dbraw/zinc/64/38/39/582643839.db2.gz	IZFCBWHDVOEGMY-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C=CC[S@@](=O)Cc1ccn(C)n1	905193659	582643907	/nfs/dbraw/zinc/64/39/07/582643907.db2.gz	FEKNYQYLMXDZTQ-GFCCVEGCSA-N	0	0	184.264	0.855	10	30		ACEERN
C=CC[S@](=O)Cc1cnn(C)c1	905181055	582643967	/nfs/dbraw/zinc/64/39/67/582643967.db2.gz	LRNAYSQVHAFNHV-LBPRGKRZSA-N	0	0	184.264	0.855	10	30		ACEERN
C=CC[S@@](=O)CCC(=O)NC	905179396	582643989	/nfs/dbraw/zinc/64/39/89/582643989.db2.gz	AWQBNAKODIWWOK-LLVKDONJSA-N	0	0	175.253	0.057	10	30		ACEERN
C=CC[S@](=O)CC(=O)N1CCC1	905223768	582644227	/nfs/dbraw/zinc/64/42/27/582644227.db2.gz	HOAHUXDJJXBOBR-LBPRGKRZSA-N	0	0	187.264	0.153	10	30		ACEERN
C=CC[S@](=O)CCOCCOC	905223741	582644449	/nfs/dbraw/zinc/64/44/49/582644449.db2.gz	HHXWRUHIHLRGQW-LBPRGKRZSA-N	0	0	192.280	0.584	10	30		ACEERN
C=CC[S@@](=O)CCOC	905164660	582644474	/nfs/dbraw/zinc/64/44/74/582644474.db2.gz	FPFVCPXWEJZCIV-SECBINFHSA-N	0	0	148.227	0.568	10	30		ACEERN
C=CC[S@](=O)CCOC	905164689	582644662	/nfs/dbraw/zinc/64/46/62/582644662.db2.gz	FPFVCPXWEJZCIV-VIFPVBQESA-N	0	0	148.227	0.568	10	30		ACEERN
C=CC[S@@](=O)CCOCCOC	905223739	582644672	/nfs/dbraw/zinc/64/46/72/582644672.db2.gz	HHXWRUHIHLRGQW-GFCCVEGCSA-N	0	0	192.280	0.584	10	30		ACEERN
C=CC[S@@](=O)CC(=O)N1CCC1	905223767	582644675	/nfs/dbraw/zinc/64/46/75/582644675.db2.gz	HOAHUXDJJXBOBR-GFCCVEGCSA-N	0	0	187.264	0.153	10	30		ACEERN
C=CC[S@](=O)Cc1nonc1C	905214690	582645025	/nfs/dbraw/zinc/64/50/25/582645025.db2.gz	DCRGWRLDMJOBKG-LBPRGKRZSA-N	0	0	186.236	0.813	10	30		ACEERN
FCCn1cc(C=NN2CCC2)cn1	905492619	582650344	/nfs/dbraw/zinc/65/03/44/582650344.db2.gz	MYABVUJFKINQRR-UHFFFAOYSA-N	0	0	196.229	0.892	10	30		ACEERN
C=CC[S@@](=O)Cc1cnnn1CC	905208707	582645161	/nfs/dbraw/zinc/64/51/61/582645161.db2.gz	WUEOALIHQPKOIR-CYBMUJFWSA-N	0	0	199.279	0.733	10	30		ACEERN
C=CC[S@](=O)Cc1cnnn1CC	905208708	582645202	/nfs/dbraw/zinc/64/52/02/582645202.db2.gz	WUEOALIHQPKOIR-ZDUSSCGKSA-N	0	0	199.279	0.733	10	30		ACEERN
C=CCS(=O)(=O)[C@H](C)CCO	905244073	582645361	/nfs/dbraw/zinc/64/53/61/582645361.db2.gz	ABFYHKZJRNQFOP-SSDOTTSWSA-N	0	0	178.253	0.358	10	30		ACEERN
C=CCS(=O)(=O)[C@@H](C)CCO	905244074	582645544	/nfs/dbraw/zinc/64/55/44/582645544.db2.gz	ABFYHKZJRNQFOP-ZETCQYMHSA-N	0	0	178.253	0.358	10	30		ACEERN
C=CC[S@@](=O)Cc1nonc1C	905214681	582645579	/nfs/dbraw/zinc/64/55/79/582645579.db2.gz	DCRGWRLDMJOBKG-GFCCVEGCSA-N	0	0	186.236	0.813	10	30		ACEERN
C=CCS(=O)(=O)[C@H]1CCO[C@@H]1C	905248511	582645690	/nfs/dbraw/zinc/64/56/90/582645690.db2.gz	GHMGZUYKTSCEBP-SFYZADRCSA-N	0	0	190.264	0.765	10	30		ACEERN
C=CCS(=O)(=O)[C@H]1CCO[C@H]1C	905248512	582645746	/nfs/dbraw/zinc/64/57/46/582645746.db2.gz	GHMGZUYKTSCEBP-YUMQZZPRSA-N	0	0	190.264	0.765	10	30		ACEERN
C=CCS(=O)(=O)c1ncc(C)cn1	905239219	582645929	/nfs/dbraw/zinc/64/59/29/582645929.db2.gz	AHTSHNMYTOONBU-UHFFFAOYSA-N	0	0	198.247	0.745	10	30		ACEERN
C=CCS(=O)(=O)[C@@H]1CCO[C@@H]1C	905248508	582645946	/nfs/dbraw/zinc/64/59/46/582645946.db2.gz	GHMGZUYKTSCEBP-HTQZYQBOSA-N	0	0	190.264	0.765	10	30		ACEERN
N#CC1(CNCC[N+](=O)[O-])CC1	905242194	582646049	/nfs/dbraw/zinc/64/60/49/582646049.db2.gz	AVXTUWYRZRWZML-UHFFFAOYSA-N	0	0	169.184	0.156	10	30		ACEERN
C=CCS(=O)(=O)[C@@H]1CCO[C@H]1C	905248510	582646228	/nfs/dbraw/zinc/64/62/28/582646228.db2.gz	GHMGZUYKTSCEBP-JGVFFNPUSA-N	0	0	190.264	0.765	10	30		ACEERN
C#CCNC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	905283329	582646607	/nfs/dbraw/zinc/64/66/07/582646607.db2.gz	VKXODDZQECMSHI-HLTSFMKQSA-N	0	0	181.235	0.407	10	30		ACEERN
C=CCOCc1nc(C2(N)CC2)no1	905319630	582646643	/nfs/dbraw/zinc/64/66/43/582646643.db2.gz	SIRBLMBHUCEWLU-UHFFFAOYSA-N	0	0	195.222	0.720	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	905283331	582646850	/nfs/dbraw/zinc/64/68/50/582646850.db2.gz	VKXODDZQECMSHI-YIZRAAEISA-N	0	0	181.235	0.407	10	30		ACEERN
C#CCNC(=O)c1[nH]cnc1CC	905284483	582646852	/nfs/dbraw/zinc/64/68/52/582646852.db2.gz	FIITXAWUNNTWNE-UHFFFAOYSA-N	0	0	177.207	0.335	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCO[C@H]1C1CC1	905285380	582646873	/nfs/dbraw/zinc/64/68/73/582646873.db2.gz	LMAFSCNBUOCPOF-ZJUUUORDSA-N	0	0	193.246	0.551	10	30		ACEERN
C#CCCCc1nc(C2(N)CC2)no1	905325604	582646885	/nfs/dbraw/zinc/64/68/85/582646885.db2.gz	IZEOICKKUUTATE-UHFFFAOYSA-N	0	0	191.234	0.973	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	905283330	582646897	/nfs/dbraw/zinc/64/68/97/582646897.db2.gz	VKXODDZQECMSHI-IWSPIJDZSA-N	0	0	181.235	0.407	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@H](C)[C@H]1OCC	905283323	582647225	/nfs/dbraw/zinc/64/72/25/582647225.db2.gz	VKXODDZQECMSHI-DJLDLDEBSA-N	0	0	181.235	0.407	10	30		ACEERN
CON=Cc1nc(CO)cs1	905436946	582649425	/nfs/dbraw/zinc/64/94/25/582649425.db2.gz	TZCCLOLNBZOWPP-UHFFFAOYSA-N	0	0	172.209	0.616	10	30		ACEERN
C#CCNN=Cc1cnn(CCF)c1	905477728	582649431	/nfs/dbraw/zinc/64/94/31/582649431.db2.gz	VPSRKZISBHTHHF-UHFFFAOYSA-N	0	0	194.213	0.409	10	30		ACEERN
FCCn1cc(C=NNC2CC2)cn1	905460762	582649432	/nfs/dbraw/zinc/64/94/32/582649432.db2.gz	TUCIBUVLYCJBGT-UHFFFAOYSA-N	0	0	196.229	0.939	10	30		ACEERN
CCCNN=Cc1nc(CO)cs1	905440665	582649469	/nfs/dbraw/zinc/64/94/69/582649469.db2.gz	ULQSIKBTHWCUSM-UHFFFAOYSA-N	0	0	199.279	0.969	10	30		ACEERN
C#CCNN=Cc1nc(CO)cs1	905477395	582649477	/nfs/dbraw/zinc/64/94/77/582649477.db2.gz	SCRQEJDSKMFJIR-UHFFFAOYSA-N	0	0	195.247	0.192	10	30		ACEERN
OCc1csc(C=NNC2CC2)n1	905459060	582649506	/nfs/dbraw/zinc/64/95/06/582649506.db2.gz	AMPYAUHUERLDJO-UHFFFAOYSA-N	0	0	197.263	0.721	10	30		ACEERN
CON=Cc1cnn(CCF)c1	905434015	582649615	/nfs/dbraw/zinc/64/96/15/582649615.db2.gz	JBXZEEYCMBUFIU-UHFFFAOYSA-N	0	0	171.175	0.833	10	30		ACEERN
NC(=O)CNN=C1C[C@@H]2CCC[C@@H]2C1	905460002	582649752	/nfs/dbraw/zinc/64/97/52/582649752.db2.gz	JFDFPKXTRQYXIC-OCAPTIKFSA-N	0	0	195.266	0.627	10	30		ACEERN
NC(=O)CNN=C1C[C@@H]2CCC[C@H]2C1	905460004	582649805	/nfs/dbraw/zinc/64/98/05/582649805.db2.gz	JFDFPKXTRQYXIC-YUMQZZPRSA-N	0	0	195.266	0.627	10	30		ACEERN
NC(=O)CNN=C1C[C@H]2CCC[C@@H]2C1	905460000	582649844	/nfs/dbraw/zinc/64/98/44/582649844.db2.gz	JFDFPKXTRQYXIC-HTQZYQBOSA-N	0	0	195.266	0.627	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=S)NC	905561492	582650155	/nfs/dbraw/zinc/65/01/55/582650155.db2.gz	GPMXZYMTJSEHPY-ZETCQYMHSA-N	0	0	188.296	0.407	10	30		ACEERN
C#CCNC(=S)N[C@@H](C)C(F)F	905565850	582650170	/nfs/dbraw/zinc/65/01/70/582650170.db2.gz	ONKKDRGEWOZJCZ-YFKPBYRVSA-N	0	0	192.234	0.737	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=S)NC	905561491	582650350	/nfs/dbraw/zinc/65/03/50/582650350.db2.gz	GPMXZYMTJSEHPY-SSDOTTSWSA-N	0	0	188.296	0.407	10	30		ACEERN
C#CCNC(=S)N[C@H](C)C(F)F	905565826	582650385	/nfs/dbraw/zinc/65/03/85/582650385.db2.gz	ONKKDRGEWOZJCZ-RXMQYKEDSA-N	0	0	192.234	0.737	10	30		ACEERN
OCc1csc(C=NN2CCC2)n1	905492068	582650494	/nfs/dbraw/zinc/65/04/94/582650494.db2.gz	HPWWGEIWUBERHZ-UHFFFAOYSA-N	0	0	197.263	0.675	10	30		ACEERN
C=CCNC(=S)N1C[C@@H]2C[C@]2(O)C1	905541248	582650540	/nfs/dbraw/zinc/65/05/40/582650540.db2.gz	BKTYNFCAUJRBRD-CBAPKCEASA-N	0	0	198.291	0.114	10	30		ACEERN
C=CCNC(=S)N1C[C@H]2C[C@@]2(O)C1	905541250	582650707	/nfs/dbraw/zinc/65/07/07/582650707.db2.gz	BKTYNFCAUJRBRD-VXNVDRBHSA-N	0	0	198.291	0.114	10	30		ACEERN
C=CC[C@@H](NCC#CC)C(=O)OC	905764237	582651592	/nfs/dbraw/zinc/65/15/92/582651592.db2.gz	WQIAYUCTHUWPFA-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
C#C[C@@H](C)N[C@H](CC=C)C(=O)OC	905765929	582651603	/nfs/dbraw/zinc/65/16/03/582651603.db2.gz	ULDYZYRZFSRNNP-RKDXNWHRSA-N	0	0	181.235	0.715	10	30		ACEERN
C=CC[C@H](N[C@@H]1CCOC1)C(=O)OC	905760764	582651618	/nfs/dbraw/zinc/65/16/18/582651618.db2.gz	COQOQOOLABJBJQ-BDAKNGLRSA-N	0	0	199.250	0.483	10	30		ACEERN
C#CCN[C@H](CC=C)C(=O)OC	905747635	582651673	/nfs/dbraw/zinc/65/16/73/582651673.db2.gz	PWPUOFZFVUHELA-MRVPVSSYSA-N	0	0	167.208	0.327	10	30		ACEERN
C=CC[C@@H](N[C@@H]1CCOC1)C(=O)OC	905760767	582651694	/nfs/dbraw/zinc/65/16/94/582651694.db2.gz	COQOQOOLABJBJQ-RKDXNWHRSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C(C)[C@H]1OCC[C@H]1C(=O)N(C)OC	905759002	582651818	/nfs/dbraw/zinc/65/18/18/582651818.db2.gz	HDHITEZIYKQESM-RKDXNWHRSA-N	0	0	199.250	0.987	10	30		ACEERN
C#C[C@@H](C)N[C@@H](CC=C)C(=O)OC	905765924	582651847	/nfs/dbraw/zinc/65/18/47/582651847.db2.gz	ULDYZYRZFSRNNP-BDAKNGLRSA-N	0	0	181.235	0.715	10	30		ACEERN
C=CC[C@H](N[C@H]1CCOC1)C(=O)OC	905760766	582651882	/nfs/dbraw/zinc/65/18/82/582651882.db2.gz	COQOQOOLABJBJQ-IUCAKERBSA-N	0	0	199.250	0.483	10	30		ACEERN
C#CCN[C@@H](CC=C)C(=O)OC	905747636	582651890	/nfs/dbraw/zinc/65/18/90/582651890.db2.gz	PWPUOFZFVUHELA-QMMMGPOBSA-N	0	0	167.208	0.327	10	30		ACEERN
C#C[C@H](C)N[C@H](CC=C)C(=O)OC	905765926	582651945	/nfs/dbraw/zinc/65/19/45/582651945.db2.gz	ULDYZYRZFSRNNP-DTWKUNHWSA-N	0	0	181.235	0.715	10	30		ACEERN
C=CC[C@H](NCC#CC)C(=O)OC	905764238	582652026	/nfs/dbraw/zinc/65/20/26/582652026.db2.gz	WQIAYUCTHUWPFA-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCCN[C@H](CC=C)C(=O)OC	905760584	582652033	/nfs/dbraw/zinc/65/20/33/582652033.db2.gz	UCEZHLAVMITDNQ-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
C=CC[C@H](NCCOC)C(=O)OC	905744244	582652096	/nfs/dbraw/zinc/65/20/96/582652096.db2.gz	DCAFGANXLNXZQE-QMMMGPOBSA-N	0	0	187.239	0.340	10	30		ACEERN
C=CC[C@@H](N[C@H]1CCOC1)C(=O)OC	905760765	582652118	/nfs/dbraw/zinc/65/21/18/582652118.db2.gz	COQOQOOLABJBJQ-DTWKUNHWSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CC[C@H](NCCCC#N)C(=O)OC	905760414	582652155	/nfs/dbraw/zinc/65/21/55/582652155.db2.gz	BHSLNYAQBWZBEP-VIFPVBQESA-N	0	0	196.250	0.997	10	30		ACEERN
C#C[C@H](C)N[C@@H](CC=C)C(=O)OC	905765928	582652166	/nfs/dbraw/zinc/65/21/66/582652166.db2.gz	ULDYZYRZFSRNNP-IUCAKERBSA-N	0	0	181.235	0.715	10	30		ACEERN
C=CC[C@@H](NCCOC)C(=O)OC	905744243	582652178	/nfs/dbraw/zinc/65/21/78/582652178.db2.gz	DCAFGANXLNXZQE-MRVPVSSYSA-N	0	0	187.239	0.340	10	30		ACEERN
C=CC[C@@H](NCCCC#N)C(=O)OC	905760413	582652202	/nfs/dbraw/zinc/65/22/02/582652202.db2.gz	BHSLNYAQBWZBEP-SECBINFHSA-N	0	0	196.250	0.997	10	30		ACEERN
C#CCCN[C@@H](CC=C)C(=O)OC	905760602	582652210	/nfs/dbraw/zinc/65/22/10/582652210.db2.gz	UCEZHLAVMITDNQ-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
C#CC1(F)CN(C[C@@H](O)C2CC2)C1	905977296	582653295	/nfs/dbraw/zinc/65/32/95/582653295.db2.gz	KNBWNGPUGMBLQK-SECBINFHSA-N	0	0	183.226	0.414	10	30		ACEERN
C#CC1(F)CN(C[C@@H](C)O)C1	905977017	582653334	/nfs/dbraw/zinc/65/33/34/582653334.db2.gz	HZYLUAFBLWPZOS-SSDOTTSWSA-N	0	0	157.188	0.024	10	30		ACEERN
C#CC1(F)CN(CC(C)(C)O)C1	905976298	582653493	/nfs/dbraw/zinc/65/34/93/582653493.db2.gz	AFFSAAKMMCBUPV-UHFFFAOYSA-N	0	0	171.215	0.414	10	30		ACEERN
C#CC1(F)CN(C[C@H](C)O)C1	905977018	582653601	/nfs/dbraw/zinc/65/36/01/582653601.db2.gz	HZYLUAFBLWPZOS-ZETCQYMHSA-N	0	0	157.188	0.024	10	30		ACEERN
C#CC1(F)CN(C[C@H](O)C2CC2)C1	905977297	582653711	/nfs/dbraw/zinc/65/37/11/582653711.db2.gz	KNBWNGPUGMBLQK-VIFPVBQESA-N	0	0	183.226	0.414	10	30		ACEERN
COc1cncn(CCC#N)c1=O	905986094	582653667	/nfs/dbraw/zinc/65/36/67/582653667.db2.gz	GRXAOCGSVKSANE-UHFFFAOYSA-N	0	0	179.179	0.166	10	30		ACEERN
C#CC1(F)CN(CC2(O)CCCC2)C1	905976929	582653883	/nfs/dbraw/zinc/65/38/83/582653883.db2.gz	HDIKOGWDNXUEMW-UHFFFAOYSA-N	0	0	197.253	0.949	10	30		ACEERN
C=CCS(=O)(=O)C[C@@H]1CCOC1	906018669	582654287	/nfs/dbraw/zinc/65/42/87/582654287.db2.gz	IAMHSMISWHZIBD-MRVPVSSYSA-N	0	0	190.264	0.624	10	30		ACEERN
C=C(C)CN(CC)C(=O)CC(=O)OC	906076913	582654383	/nfs/dbraw/zinc/65/43/83/582654383.db2.gz	BYGZJHVAVMBTJC-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
C=CCS(=O)(=O)C[C@H]1CCOC1	906018670	582654427	/nfs/dbraw/zinc/65/44/27/582654427.db2.gz	IAMHSMISWHZIBD-QMMMGPOBSA-N	0	0	190.264	0.624	10	30		ACEERN
C#CC1(F)CN(C[C@@H](O)CC)C1	905978222	582654436	/nfs/dbraw/zinc/65/44/36/582654436.db2.gz	RTBYXMHTRIUFJI-QMMMGPOBSA-N	0	0	171.215	0.414	10	30		ACEERN
C=CCN(C(=O)CO)C(C)(C)C	906033762	582654475	/nfs/dbraw/zinc/65/44/75/582654475.db2.gz	GUARZCIRGZNMJG-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@@H]1C[C@H]1OC	906006061	582654527	/nfs/dbraw/zinc/65/45/27/582654527.db2.gz	GXMAPNXGOMRROU-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C=CCS(=O)(=O)Cc1ccno1	906021729	582654545	/nfs/dbraw/zinc/65/45/45/582654545.db2.gz	RHFWQHDKHMNEIX-UHFFFAOYSA-N	0	0	187.220	0.775	10	30		ACEERN
C=CCS(=O)(=O)CCCOC	906018389	582654596	/nfs/dbraw/zinc/65/45/96/582654596.db2.gz	FSZMQIYJUBIUTL-UHFFFAOYSA-N	0	0	178.253	0.624	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@@H]1C[C@H]1OC	906006089	582654609	/nfs/dbraw/zinc/65/46/09/582654609.db2.gz	GXMAPNXGOMRROU-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
C#CC1(F)CN(C[C@H](O)CC)C1	905978221	582654696	/nfs/dbraw/zinc/65/46/96/582654696.db2.gz	RTBYXMHTRIUFJI-MRVPVSSYSA-N	0	0	171.215	0.414	10	30		ACEERN
C#CC1(F)CN(CC2(O)CCC2)C1	905978979	582654702	/nfs/dbraw/zinc/65/47/02/582654702.db2.gz	WIBBTPCYTJBCBK-UHFFFAOYSA-N	0	0	183.226	0.559	10	30		ACEERN
C#CC1(F)CN(CCC#N)C1	905979006	582654735	/nfs/dbraw/zinc/65/47/35/582654735.db2.gz	XEYUKJZDAQNPET-UHFFFAOYSA-N	0	0	152.172	0.557	10	30		ACEERN
C=CCOCCNC(=O)CCF	907271103	582659047	/nfs/dbraw/zinc/65/90/47/582659047.db2.gz	VUNDGUIWNCHPFX-UHFFFAOYSA-N	0	0	175.203	0.665	10	30		ACEERN
CCN(CCC#N)C(=O)CC(=O)OC	906373711	582655011	/nfs/dbraw/zinc/65/50/11/582655011.db2.gz	AIGWXGWYHMUOAV-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
C#CCOCCNC(=O)CCF	907339523	582659062	/nfs/dbraw/zinc/65/90/62/582659062.db2.gz	KTZAPCPZBSYLBS-UHFFFAOYSA-N	0	0	173.187	0.112	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NCC(C)(C)C#N	907293798	582659083	/nfs/dbraw/zinc/65/90/83/582659083.db2.gz	FEFFXYOJPGSQGM-ZJELKQJVSA-N	0	0	196.250	0.589	10	30		ACEERN
C#CCN(C(=O)CO)C(C)(C)C	906265324	582655173	/nfs/dbraw/zinc/65/51/73/582655173.db2.gz	RTKIIBGNNMMMKP-UHFFFAOYSA-N	0	0	169.224	0.239	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@H](C)[C@H]1OCC	907166469	582659085	/nfs/dbraw/zinc/65/90/85/582659085.db2.gz	VUWZMOIRIJFFQT-IVZWLZJFSA-N	0	0	195.262	0.797	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	907166470	582659099	/nfs/dbraw/zinc/65/90/99/582659099.db2.gz	VUWZMOIRIJFFQT-OPRDCNLKSA-N	0	0	195.262	0.797	10	30		ACEERN
CN(CC#N)Cc1cn(C2CC2)nn1	906265881	582655411	/nfs/dbraw/zinc/65/54/11/582655411.db2.gz	ATKMJORICFUHKG-UHFFFAOYSA-N	0	0	191.238	0.568	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@H](C)[C@H]1OCC	906689840	582658193	/nfs/dbraw/zinc/65/81/93/582658193.db2.gz	CDXWIRLAMIOSJS-IVZWLZJFSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CCCNC(=O)c1[nH]cnc1CC	906691558	582658255	/nfs/dbraw/zinc/65/82/55/582658255.db2.gz	LTBWNLDFXCJBFE-UHFFFAOYSA-N	0	0	191.234	0.725	10	30		ACEERN
C#CCCNC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	906689839	582658332	/nfs/dbraw/zinc/65/83/32/582658332.db2.gz	CDXWIRLAMIOSJS-BBBLOLIVSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	906689837	582658397	/nfs/dbraw/zinc/65/83/97/582658397.db2.gz	CDXWIRLAMIOSJS-AEJSXWLSSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	906689842	582658537	/nfs/dbraw/zinc/65/85/37/582658537.db2.gz	CDXWIRLAMIOSJS-OPRDCNLKSA-N	0	0	195.262	0.797	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](O)/C=C\C	907269365	582658981	/nfs/dbraw/zinc/65/89/81/582658981.db2.gz	IDNJYJGRSLILSM-LVCFMKKZSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](O)/C=C/C	907269366	582659263	/nfs/dbraw/zinc/65/92/63/582659263.db2.gz	IDNJYJGRSLILSM-SGRBOOSSSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CCOCCNC(=O)[C@H](O)/C=C/C	907269364	582659375	/nfs/dbraw/zinc/65/93/75/582659375.db2.gz	IDNJYJGRSLILSM-HYYFJVDXSA-N	0	0	199.250	0.242	10	30		ACEERN
CC#CCNC(=O)[C@H](C)[C@@H]1CCCO1	907164909	582659394	/nfs/dbraw/zinc/65/93/94/582659394.db2.gz	MRVAJAXNWOULLU-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCNC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	907166468	582659424	/nfs/dbraw/zinc/65/94/24/582659424.db2.gz	VUWZMOIRIJFFQT-BBBLOLIVSA-N	0	0	195.262	0.797	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NCC(C)(C)C#N	907293796	582659431	/nfs/dbraw/zinc/65/94/31/582659431.db2.gz	FEFFXYOJPGSQGM-WTSVBCDHSA-N	0	0	196.250	0.589	10	30		ACEERN
CC#CCNC(=O)c1[nH]cnc1CC	907164978	582659489	/nfs/dbraw/zinc/65/94/89/582659489.db2.gz	NDTBMZIDZBZUJQ-UHFFFAOYSA-N	0	0	191.234	0.725	10	30		ACEERN
C=CCOCCNC(=O)[C@H](O)/C=C\C	907269363	582659490	/nfs/dbraw/zinc/65/94/90/582659490.db2.gz	IDNJYJGRSLILSM-AZVKUDOFSA-N	0	0	199.250	0.242	10	30		ACEERN
CC#CCNC(=O)[C@H](C)[C@H]1CCCO1	907164904	582659500	/nfs/dbraw/zinc/65/95/00/582659500.db2.gz	MRVAJAXNWOULLU-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NCC(C)(C)C#N	907293795	582659531	/nfs/dbraw/zinc/65/95/31/582659531.db2.gz	FEFFXYOJPGSQGM-PULIVWKDSA-N	0	0	196.250	0.589	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	907166467	582659546	/nfs/dbraw/zinc/65/95/46/582659546.db2.gz	VUWZMOIRIJFFQT-AEJSXWLSSA-N	0	0	195.262	0.797	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)[C@H]1CCCO1	907164907	582659552	/nfs/dbraw/zinc/65/95/52/582659552.db2.gz	MRVAJAXNWOULLU-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NCC(C)(C)C#N	907293780	582659566	/nfs/dbraw/zinc/65/95/66/582659566.db2.gz	FEFFXYOJPGSQGM-LGYSABEFSA-N	0	0	196.250	0.589	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)[C@@H]1CCCO1	907164905	582659568	/nfs/dbraw/zinc/65/95/68/582659568.db2.gz	MRVAJAXNWOULLU-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NCCCC#N	907320252	582659886	/nfs/dbraw/zinc/65/98/86/582659886.db2.gz	FFJGXYTULOPFFC-IBDUZEINSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CCN(C(=O)[C@H](O)/C=C/C)C1CC1	907401711	582659904	/nfs/dbraw/zinc/65/99/04/582659904.db2.gz	XWYFXXHQARCYRU-RXNUUUNCSA-N	0	0	193.246	0.548	10	30		ACEERN
C#CCN(C(=O)[C@@H](O)/C=C/C)C1CC1	907401709	582659905	/nfs/dbraw/zinc/65/99/05/582659905.db2.gz	XWYFXXHQARCYRU-GFAPAMAISA-N	0	0	193.246	0.548	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@@H](CC)CC#N	907385957	582659910	/nfs/dbraw/zinc/65/99/10/582659910.db2.gz	ABYSIOYOFFEQEW-ATBIPZOJSA-N	0	0	196.250	0.732	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCF	907364765	582659920	/nfs/dbraw/zinc/65/99/20/582659920.db2.gz	YZAZAQTZEKTZBB-ZETCQYMHSA-N	0	0	175.203	0.399	10	30		ACEERN
N#CCCCNC(=O)CCF	907322523	582659924	/nfs/dbraw/zinc/65/99/24/582659924.db2.gz	ZIWXJDIUQLRDIP-UHFFFAOYSA-N	0	0	158.176	0.766	10	30		ACEERN
C#C[C@H](NC(=O)CCF)[C@@H]1CCCO1	907484755	582659936	/nfs/dbraw/zinc/65/99/36/582659936.db2.gz	CFXXCYKTPCRGGE-IUCAKERBSA-N	0	0	199.225	0.643	10	30		ACEERN
C#C[C@@H](NC(=O)CCF)[C@@H]1CCCO1	907484753	582659940	/nfs/dbraw/zinc/65/99/40/582659940.db2.gz	CFXXCYKTPCRGGE-BDAKNGLRSA-N	0	0	199.225	0.643	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N[C@@H](C#N)CC	907412317	582659942	/nfs/dbraw/zinc/65/99/42/582659942.db2.gz	KJTMVYXPVOHGBC-LFHXBRCSSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N[C@H](C#N)CC	907462864	582659945	/nfs/dbraw/zinc/65/99/45/582659945.db2.gz	KJTMVYXPVOHGBC-IQPYVPGXSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N[C@H](C#N)C(C)C	907438101	582660066	/nfs/dbraw/zinc/66/00/66/582660066.db2.gz	SNEIARMJMCJZFD-HOMPQPGZSA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N[C@H](C#N)CC	907462863	582660079	/nfs/dbraw/zinc/66/00/79/582660079.db2.gz	KJTMVYXPVOHGBC-CDGHSHMBSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N[C@H](CC)CC#N	907385958	582660117	/nfs/dbraw/zinc/66/01/17/582660117.db2.gz	ABYSIOYOFFEQEW-DEEBLQPQSA-N	0	0	196.250	0.732	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1[nH]cnc1CC	907490604	582660002	/nfs/dbraw/zinc/66/00/02/582660002.db2.gz	CYDGROWDVVWESD-SSDOTTSWSA-N	0	0	191.234	0.724	10	30		ACEERN
C#CCN(C(=O)[C@H](O)/C=C\C)C1CC1	907401713	582660151	/nfs/dbraw/zinc/66/01/51/582660151.db2.gz	XWYFXXHQARCYRU-TZGMSPROSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@H](C)NC(=O)c1[nH]cnc1CC	907490605	582660155	/nfs/dbraw/zinc/66/01/55/582660155.db2.gz	CYDGROWDVVWESD-ZETCQYMHSA-N	0	0	191.234	0.724	10	30		ACEERN
C#CCN(C(=O)[C@@H](O)/C=C\C)C1CC1	907401706	582660244	/nfs/dbraw/zinc/66/02/44/582660244.db2.gz	XWYFXXHQARCYRU-ATPLWMGHSA-N	0	0	193.246	0.548	10	30		ACEERN
C#C[C@@H](NC(=O)CCF)[C@H]1CCCO1	907484756	582660261	/nfs/dbraw/zinc/66/02/61/582660261.db2.gz	CFXXCYKTPCRGGE-RKDXNWHRSA-N	0	0	199.225	0.643	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCF	907364764	582660278	/nfs/dbraw/zinc/66/02/78/582660278.db2.gz	YZAZAQTZEKTZBB-SSDOTTSWSA-N	0	0	175.203	0.399	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCF	907490369	582660299	/nfs/dbraw/zinc/66/02/99/582660299.db2.gz	CEWNLPCXNFCBPV-ZCFIWIBFSA-N	0	0	143.161	0.484	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@H](CC)CC#N	907385960	582660325	/nfs/dbraw/zinc/66/03/25/582660325.db2.gz	ABYSIOYOFFEQEW-ZHBVTVBMSA-N	0	0	196.250	0.732	10	30		ACEERN
C#CCN(C(=O)CCF)C1CC1	907400399	582660328	/nfs/dbraw/zinc/66/03/28/582660328.db2.gz	MFYDLCBLSQFIML-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NCCCC#N	907320253	582660345	/nfs/dbraw/zinc/66/03/45/582660345.db2.gz	FFJGXYTULOPFFC-NCJLJLRUSA-N	0	0	182.223	0.343	10	30		ACEERN
C#C[C@H](NC(=O)CCF)[C@H]1CCCO1	907484754	582660365	/nfs/dbraw/zinc/66/03/65/582660365.db2.gz	CFXXCYKTPCRGGE-DTWKUNHWSA-N	0	0	199.225	0.643	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N[C@@H](CC)CC#N	907385959	582660389	/nfs/dbraw/zinc/66/03/89/582660389.db2.gz	ABYSIOYOFFEQEW-KRALRXKRSA-N	0	0	196.250	0.732	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NCCCC#N	907320255	582660391	/nfs/dbraw/zinc/66/03/91/582660391.db2.gz	FFJGXYTULOPFFC-ZTHSNPKKSA-N	0	0	182.223	0.343	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N[C@@H](C#N)CC	907412316	582660394	/nfs/dbraw/zinc/66/03/94/582660394.db2.gz	KJTMVYXPVOHGBC-IZOSAOGQSA-N	0	0	182.223	0.342	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N[C@@H](C#N)C(C)C	907407074	582660396	/nfs/dbraw/zinc/66/03/96/582660396.db2.gz	SNEIARMJMCJZFD-CGECUYNFSA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N[C@@H](C#N)C(C)C	907407075	582660423	/nfs/dbraw/zinc/66/04/23/582660423.db2.gz	SNEIARMJMCJZFD-HYNBTVFTSA-N	0	0	196.250	0.588	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N[C@H](C#N)C(C)C	907438102	582660431	/nfs/dbraw/zinc/66/04/31/582660431.db2.gz	SNEIARMJMCJZFD-UVSMVFJQSA-N	0	0	196.250	0.588	10	30		ACEERN
C#C[C@H](C)NC(=O)CCF	907490368	582660434	/nfs/dbraw/zinc/66/04/34/582660434.db2.gz	CEWNLPCXNFCBPV-LURJTMIESA-N	0	0	143.161	0.484	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NCCCC#N	907320254	582660445	/nfs/dbraw/zinc/66/04/45/582660445.db2.gz	FFJGXYTULOPFFC-YAPUSRSVSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CCN(C(=O)CC1COC1)C1CC1	907399611	582660454	/nfs/dbraw/zinc/66/04/54/582660454.db2.gz	HRPSHKXZWTYLFW-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
C=C(C)CNC(=O)[C@H](O)/C=C\C	907521073	582660717	/nfs/dbraw/zinc/66/07/17/582660717.db2.gz	RDLFFHQZBZQAOV-PULIVWKDSA-N	0	0	169.224	0.616	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)/C=C\C	907493118	582660771	/nfs/dbraw/zinc/66/07/71/582660771.db2.gz	VIPTVDNKSYIFMN-RGGFDPLPSA-N	0	0	167.208	0.061	10	30		ACEERN
C=CCN(C)C(=O)CCF	907518579	582660773	/nfs/dbraw/zinc/66/07/73/582660773.db2.gz	NQOXMHKLQPFOMN-UHFFFAOYSA-N	0	0	145.177	0.990	10	30		ACEERN
C#C[C@H](C)NC(=O)c1n[nH]cc1F	907493322	582660776	/nfs/dbraw/zinc/66/07/76/582660776.db2.gz	YDUZWCMUXLEMTF-YFKPBYRVSA-N	0	0	181.170	0.300	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](O)/C=C\C	907521072	582660801	/nfs/dbraw/zinc/66/08/01/582660801.db2.gz	RDLFFHQZBZQAOV-LGYSABEFSA-N	0	0	169.224	0.616	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	907493182	582660813	/nfs/dbraw/zinc/66/08/13/582660813.db2.gz	XNPJYCGGMHVPND-SGIHWFKDSA-N	0	0	195.262	0.795	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)/C=C\C	907493119	582660861	/nfs/dbraw/zinc/66/08/61/582660861.db2.gz	VIPTVDNKSYIFMN-VFYBFDEHSA-N	0	0	167.208	0.061	10	30		ACEERN
C=C(C)CNC(=O)[C@H](O)/C=C/C	907521074	582660866	/nfs/dbraw/zinc/66/08/66/582660866.db2.gz	RDLFFHQZBZQAOV-WTSVBCDHSA-N	0	0	169.224	0.616	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	907493180	582660887	/nfs/dbraw/zinc/66/08/87/582660887.db2.gz	XNPJYCGGMHVPND-JLIMGVALSA-N	0	0	195.262	0.795	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@H](C)[C@H]1OCC	907493179	582660891	/nfs/dbraw/zinc/66/08/91/582660891.db2.gz	XNPJYCGGMHVPND-AXTSPUMRSA-N	0	0	195.262	0.795	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)/C=C/C	907519183	582660904	/nfs/dbraw/zinc/66/09/04/582660904.db2.gz	UAIJOIGELIXMIV-JQTRYQTASA-N	0	0	169.224	0.568	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)/C=C/C	907493117	582660959	/nfs/dbraw/zinc/66/09/59/582660959.db2.gz	VIPTVDNKSYIFMN-ICLDZVTRSA-N	0	0	167.208	0.061	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	907493181	582660979	/nfs/dbraw/zinc/66/09/79/582660979.db2.gz	XNPJYCGGMHVPND-QEYWKRMJSA-N	0	0	195.262	0.795	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)/C=C/CCC	907491005	582661208	/nfs/dbraw/zinc/66/12/08/582661208.db2.gz	GSPFRDQSRLXGDH-GOPXOUGQSA-N	0	0	195.262	0.842	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)/C=C\C	907519181	582661012	/nfs/dbraw/zinc/66/10/12/582661012.db2.gz	UAIJOIGELIXMIV-HORMHSFOSA-N	0	0	169.224	0.568	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)/C=C\CCC	907491006	582661044	/nfs/dbraw/zinc/66/10/44/582661044.db2.gz	GSPFRDQSRLXGDH-OWSSEVEYSA-N	0	0	195.262	0.842	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)/C=C\CCC	907491007	582661063	/nfs/dbraw/zinc/66/10/63/582661063.db2.gz	GSPFRDQSRLXGDH-ZTXJHGQBSA-N	0	0	195.262	0.842	10	30		ACEERN
C=CCN(C)C(=O)[C@H](O)/C=C/C	907519187	582661069	/nfs/dbraw/zinc/66/10/69/582661069.db2.gz	UAIJOIGELIXMIV-YZCDNWJKSA-N	0	0	169.224	0.568	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](O)/C=C/C	907521075	582661092	/nfs/dbraw/zinc/66/10/92/582661092.db2.gz	RDLFFHQZBZQAOV-ZJELKQJVSA-N	0	0	169.224	0.616	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)/C=C/CCC	907491004	582661155	/nfs/dbraw/zinc/66/11/55/582661155.db2.gz	GSPFRDQSRLXGDH-ACMYFRETSA-N	0	0	195.262	0.842	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1n[nH]cc1F	907493314	582661170	/nfs/dbraw/zinc/66/11/70/582661170.db2.gz	YDUZWCMUXLEMTF-RXMQYKEDSA-N	0	0	181.170	0.300	10	30		ACEERN
C=CCN(C)C(=O)[C@H](O)/C=C\C	907519185	582661238	/nfs/dbraw/zinc/66/12/38/582661238.db2.gz	UAIJOIGELIXMIV-RZAAKKIOSA-N	0	0	169.224	0.568	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)/C=C/C	907493120	582661245	/nfs/dbraw/zinc/66/12/45/582661245.db2.gz	VIPTVDNKSYIFMN-VJYOWIMYSA-N	0	0	167.208	0.061	10	30		ACEERN
C=CCCN(C)C(=O)[C@H](O)/C=C\C	907640671	582661650	/nfs/dbraw/zinc/66/16/50/582661650.db2.gz	USJRRFWNXBKLSO-WILPJHFFSA-N	0	0	183.251	0.958	10	30		ACEERN
N#C[C@]1(F)CCN(C(=O)CCF)C1	907637865	582661752	/nfs/dbraw/zinc/66/17/52/582661752.db2.gz	ZAYQMWGADRWBJX-MRVPVSSYSA-N	0	0	188.177	0.810	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H](O)/C=C\C	907640668	582661961	/nfs/dbraw/zinc/66/19/61/582661961.db2.gz	USJRRFWNXBKLSO-PGBBXKAQSA-N	0	0	183.251	0.958	10	30		ACEERN
N#C[C@@]1(F)CCN(C(=O)CCF)C1	907637874	582662105	/nfs/dbraw/zinc/66/21/05/582662105.db2.gz	ZAYQMWGADRWBJX-QMMMGPOBSA-N	0	0	188.177	0.810	10	30		ACEERN
C=CCCN(C)C(=O)[C@H](O)/C=C/C	907640670	582662135	/nfs/dbraw/zinc/66/21/35/582662135.db2.gz	USJRRFWNXBKLSO-VPIOIWJLSA-N	0	0	183.251	0.958	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H](O)/C=C/C	907640667	582662277	/nfs/dbraw/zinc/66/22/77/582662277.db2.gz	USJRRFWNXBKLSO-IWGCBNPKSA-N	0	0	183.251	0.958	10	30		ACEERN
CC1(C)[C@@H](O)CCN1C(=O)CC#N	170182214	582662705	/nfs/dbraw/zinc/66/27/05/582662705.db2.gz	PIKQFKUYXXQZNY-ZETCQYMHSA-N	0	0	182.223	0.272	10	30		ACEERN
CC1(C)[C@H](O)CCN1C(=O)CC#N	170182216	582662588	/nfs/dbraw/zinc/66/25/88/582662588.db2.gz	PIKQFKUYXXQZNY-SSDOTTSWSA-N	0	0	182.223	0.272	10	30		ACEERN
N#Cc1cncnc1N[C@@H]1CC12CC2	591950305	582663170	/nfs/dbraw/zinc/66/31/70/582663170.db2.gz	HJLLXYFHZVEZBP-MRVPVSSYSA-N	0	0	186.218	0.735	10	30		ACEERN
N#Cc1cncnc1N[C@H]1CC12CC2	591950306	582663434	/nfs/dbraw/zinc/66/34/34/582663434.db2.gz	HJLLXYFHZVEZBP-QMMMGPOBSA-N	0	0	186.218	0.735	10	30		ACEERN
C[C@@H](CC#N)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	842309771	582664253	/nfs/dbraw/zinc/66/42/53/582664253.db2.gz	DPCSBKXXVOLYFU-RRKCRQDMSA-N	0	0	198.178	0.497	10	30		ACEERN
C[C@H](CC#N)OC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	842309760	582664314	/nfs/dbraw/zinc/66/43/14/582664314.db2.gz	DPCSBKXXVOLYFU-FSDSQADBSA-N	0	0	198.178	0.497	10	30		ACEERN
N#C[C@@H]1CCCC(=NNCC(N)=O)C1	814903883	582664649	/nfs/dbraw/zinc/66/46/49/582664649.db2.gz	FVUDFPMCJHNKER-SSDOTTSWSA-N	0	0	194.238	0.131	10	30		ACEERN
N#C[C@H]1CCCC(=NNCC(N)=O)C1	814903884	582664650	/nfs/dbraw/zinc/66/46/50/582664650.db2.gz	FVUDFPMCJHNKER-ZETCQYMHSA-N	0	0	194.238	0.131	10	30		ACEERN
C[C@H](F)CCNc1ccnc(C#N)n1	594585596	582664832	/nfs/dbraw/zinc/66/48/32/582664832.db2.gz	APUZVLJHQQZUMR-ZETCQYMHSA-N	0	0	194.213	0.930	10	30		ACEERN
CC1(F)CN(c2ccnc(C#N)n2)C1	594578827	582665002	/nfs/dbraw/zinc/66/50/02/582665002.db2.gz	QGWGORXNWNDQBS-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC1CN(c2ccnc(C#N)n2)C1	594570793	582665142	/nfs/dbraw/zinc/66/51/42/582665142.db2.gz	HRVKXKXFVLVEPK-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
C[C@@H](F)CCNc1ccnc(C#N)n1	594585595	582665148	/nfs/dbraw/zinc/66/51/48/582665148.db2.gz	APUZVLJHQQZUMR-SSDOTTSWSA-N	0	0	194.213	0.930	10	30		ACEERN
CCN(CCO)N=Cc1ccoc1	842534699	582665583	/nfs/dbraw/zinc/66/55/83/582665583.db2.gz	DALUNHDBVIRFQW-UHFFFAOYSA-N	0	0	182.223	0.928	10	30		ACEERN
CC(=NN(C)[C@H](C)CO)c1cn[nH]c1	842539752	582665678	/nfs/dbraw/zinc/66/56/78/582665678.db2.gz	BECOXHJTSSQIHY-SSDOTTSWSA-N	0	0	196.254	0.446	10	30		ACEERN
COC[C@@H](C)C=NN(C)[C@@H](C)CO	842542588	582665738	/nfs/dbraw/zinc/66/57/38/582665738.db2.gz	SZWITVQXHJRAJL-IUCAKERBSA-N	0	0	188.271	0.567	10	30		ACEERN
C=CCOCC[C@H](N)C(=O)OC	220737706	582665861	/nfs/dbraw/zinc/66/58/61/582665861.db2.gz	PJYIMHIKPZVDQT-ZETCQYMHSA-N	0	0	173.212	0.079	10	30		ACEERN
CCOCCON=Cc1cnn(C)n1	814907267	582665985	/nfs/dbraw/zinc/66/59/85/582665985.db2.gz	AWWQAWNMJGSFGB-UHFFFAOYSA-N	0	0	198.226	0.202	10	30		ACEERN
CCN(CCO)N=C[C@H](C)COC	842537975	582666026	/nfs/dbraw/zinc/66/60/26/582666026.db2.gz	FGGUUMRPRUWBTI-VIFPVBQESA-N	0	0	188.271	0.569	10	30		ACEERN
C[C@H](CO)N(C)N=C1CCCOC1	842540318	582666058	/nfs/dbraw/zinc/66/60/58/582666058.db2.gz	JRILKADNVYBJMW-MRVPVSSYSA-N	0	0	186.255	0.465	10	30		ACEERN
COC[C@H](C)C=NN(C)[C@H](C)CO	842542589	582666129	/nfs/dbraw/zinc/66/61/29/582666129.db2.gz	SZWITVQXHJRAJL-RKDXNWHRSA-N	0	0	188.271	0.567	10	30		ACEERN
CC(=NN(C)[C@@H](C)CO)c1cn[nH]c1	842539754	582666143	/nfs/dbraw/zinc/66/61/43/582666143.db2.gz	BECOXHJTSSQIHY-ZETCQYMHSA-N	0	0	196.254	0.446	10	30		ACEERN
Cn1ncnc1C=NNC12CC(C1)C2	842543338	582666210	/nfs/dbraw/zinc/66/62/10/582666210.db2.gz	DYZCXQQVILRBMH-UHFFFAOYSA-N	0	0	191.238	0.291	10	30		ACEERN
CCN(CCO)N=C(C)c1cn[nH]c1	842537184	582666199	/nfs/dbraw/zinc/66/61/99/582666199.db2.gz	QDTZDPFZNOMWSF-UHFFFAOYSA-N	0	0	196.254	0.448	10	30		ACEERN
CCN(CCO)N=C[C@@H](C)COC	842537887	582666309	/nfs/dbraw/zinc/66/63/09/582666309.db2.gz	FGGUUMRPRUWBTI-SECBINFHSA-N	0	0	188.271	0.569	10	30		ACEERN
C[C@@H](CO)N(C)N=C1CCCOC1	842540322	582666486	/nfs/dbraw/zinc/66/64/86/582666486.db2.gz	JRILKADNVYBJMW-QMMMGPOBSA-N	0	0	186.255	0.465	10	30		ACEERN
COC[C@H](C)C=NN(C)[C@@H](C)CO	842542585	582666510	/nfs/dbraw/zinc/66/65/10/582666510.db2.gz	SZWITVQXHJRAJL-BDAKNGLRSA-N	0	0	188.271	0.567	10	30		ACEERN
COC[C@@H](C)C=NN(C)[C@H](C)CO	842542586	582666523	/nfs/dbraw/zinc/66/65/23/582666523.db2.gz	SZWITVQXHJRAJL-DTWKUNHWSA-N	0	0	188.271	0.567	10	30		ACEERN
CC#CCCOC(=O)[C@@H](C)NC(C)=O	760286810	582667309	/nfs/dbraw/zinc/66/73/09/582667309.db2.gz	ADFLNPRTSCSTFM-MRVPVSSYSA-N	0	0	197.234	0.468	10	30		ACEERN
N#CCOC(=O)C1(F)CC1	830760709	582667336	/nfs/dbraw/zinc/66/73/36/582667336.db2.gz	AAPMNKURCMKYLK-UHFFFAOYSA-N	0	0	143.117	0.555	10	30		ACEERN
CC#CCOC(=O)C1(OC)CC1	830832759	582667536	/nfs/dbraw/zinc/66/75/36/582667536.db2.gz	QGJIFZKYNYFGQT-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCNN=C1CCCOC1	835008282	582670695	/nfs/dbraw/zinc/67/06/95/582670695.db2.gz	UOXPWIHVUNXLDX-UHFFFAOYSA-N	0	0	152.197	0.376	10	30		ACEERN
C#CCNN=C1CCC(=O)NC1(C)C	835007774	582670705	/nfs/dbraw/zinc/67/07/05/582670705.db2.gz	ALYUKUSFJOWUSR-UHFFFAOYSA-N	0	0	193.250	0.254	10	30		ACEERN
C#CCNN=C[C@H](C)COC	835007991	582670801	/nfs/dbraw/zinc/67/08/01/582670801.db2.gz	MRONWGOCUDBLIX-QMMMGPOBSA-N	0	0	154.213	0.478	10	30		ACEERN
C#CCNN=Cc1cnn(CCC)c1	835007799	582670845	/nfs/dbraw/zinc/67/08/45/582670845.db2.gz	DPELHCAHUPZULL-UHFFFAOYSA-N	0	0	190.250	0.850	10	30		ACEERN
C#CCNN=C[C@@H](C)COC	835007990	582671017	/nfs/dbraw/zinc/67/10/17/582671017.db2.gz	MRONWGOCUDBLIX-MRVPVSSYSA-N	0	0	154.213	0.478	10	30		ACEERN
C=CCON=C1CC(=O)N2CCC[C@H]12	835013453	582671141	/nfs/dbraw/zinc/67/11/41/582671141.db2.gz	SDWPKRLAXFTBRO-SECBINFHSA-N	0	0	194.234	0.940	10	30		ACEERN
C=CCON=C1CCS(=O)(=O)C1	835014894	582671208	/nfs/dbraw/zinc/67/12/08/582671208.db2.gz	BWYPJNMIXNWJLW-UHFFFAOYSA-N	0	0	189.236	0.364	10	30		ACEERN
CCOC1CC(C=Nn2ccnn2)C1	835010738	582671444	/nfs/dbraw/zinc/67/14/44/582671444.db2.gz	GLWUIGYGGBJMQA-UHFFFAOYSA-N	0	0	194.238	0.927	10	30		ACEERN
C=CCON=C1CC(=O)N2CCC[C@@H]12	835013454	582671554	/nfs/dbraw/zinc/67/15/54/582671554.db2.gz	SDWPKRLAXFTBRO-VIFPVBQESA-N	0	0	194.234	0.940	10	30		ACEERN
C=CCON=Cc1ccn(C)n1	835014116	582672078	/nfs/dbraw/zinc/67/20/78/582672078.db2.gz	AWHPDQAGIDWCJD-UHFFFAOYSA-N	0	0	165.196	0.957	10	30		ACEERN
C#CCOC(=O)c1cc(Cl)n(C)n1	835077907	582672084	/nfs/dbraw/zinc/67/20/84/582672084.db2.gz	ATXDGGBQHBZVJK-UHFFFAOYSA-N	0	0	198.609	0.864	10	30		ACEERN
N#C[C@@H](NC(=O)c1cocn1)C1CC1	731203115	582672533	/nfs/dbraw/zinc/67/25/33/582672533.db2.gz	KBVNSHQQAZSDIM-SSDOTTSWSA-N	0	0	191.190	0.707	10	30		ACEERN
CC[C@@H](OC)C(=O)N[C@H](C#N)C1CC1	731203092	582672557	/nfs/dbraw/zinc/67/25/57/582672557.db2.gz	JFRXJLNPUHRKQE-RKDXNWHRSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](OC)C(=O)N[C@H](C#N)C1CC1	731203089	582672712	/nfs/dbraw/zinc/67/27/12/582672712.db2.gz	JFRXJLNPUHRKQE-BDAKNGLRSA-N	0	0	196.250	0.830	10	30		ACEERN
N#C[C@H](NC(=O)c1cocn1)C1CC1	731203118	582672820	/nfs/dbraw/zinc/67/28/20/582672820.db2.gz	KBVNSHQQAZSDIM-ZETCQYMHSA-N	0	0	191.190	0.707	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C#N)C1CC1	731202844	582672855	/nfs/dbraw/zinc/67/28/55/582672855.db2.gz	BSWCTOMLGXIPIX-VIFPVBQESA-N	0	0	194.234	0.607	10	30		ACEERN
CCO[C@H](C)C(=O)N[C@@H](C#N)C1CC1	731203843	582672878	/nfs/dbraw/zinc/67/28/78/582672878.db2.gz	YVGXMINYMKQSHG-APPZFPTMSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](OC)C(=O)N[C@@H](C#N)C1CC1	731203091	582672990	/nfs/dbraw/zinc/67/29/90/582672990.db2.gz	JFRXJLNPUHRKQE-IUCAKERBSA-N	0	0	196.250	0.830	10	30		ACEERN
CCO[C@@H](C)C(=O)N[C@H](C#N)C1CC1	731203846	582673019	/nfs/dbraw/zinc/67/30/19/582673019.db2.gz	YVGXMINYMKQSHG-IONNQARKSA-N	0	0	196.250	0.830	10	30		ACEERN
CCO[C@@H](C)C(=O)N[C@@H](C#N)C1CC1	731203844	582673140	/nfs/dbraw/zinc/67/31/40/582673140.db2.gz	YVGXMINYMKQSHG-CBAPKCEASA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H](C)CC(=O)N[C@H](C#N)C1CC1	731203649	582673150	/nfs/dbraw/zinc/67/31/50/582673150.db2.gz	NOHTVULHBJCBJZ-VXNVDRBHSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](OC)C(=O)N[C@@H](C#N)C1CC1	731203090	582673188	/nfs/dbraw/zinc/67/31/88/582673188.db2.gz	JFRXJLNPUHRKQE-DTWKUNHWSA-N	0	0	196.250	0.830	10	30		ACEERN
C=CCOCC(=O)N[C@H](C#N)C1CC1	731202842	582673216	/nfs/dbraw/zinc/67/32/16/582673216.db2.gz	BSWCTOMLGXIPIX-SECBINFHSA-N	0	0	194.234	0.607	10	30		ACEERN
CO[C@@H](C)CC(=O)N[C@H](C#N)C1CC1	731203648	582673256	/nfs/dbraw/zinc/67/32/56/582673256.db2.gz	NOHTVULHBJCBJZ-IONNQARKSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@@H](C)CC(=O)N[C@@H](C#N)C1CC1	731203647	582673271	/nfs/dbraw/zinc/67/32/71/582673271.db2.gz	NOHTVULHBJCBJZ-CBAPKCEASA-N	0	0	196.250	0.830	10	30		ACEERN
CCO[C@H](C)C(=O)N[C@H](C#N)C1CC1	731203847	582673303	/nfs/dbraw/zinc/67/33/03/582673303.db2.gz	YVGXMINYMKQSHG-VXNVDRBHSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H](C)CC(=O)N[C@@H](C#N)C1CC1	731203646	582673341	/nfs/dbraw/zinc/67/33/41/582673341.db2.gz	NOHTVULHBJCBJZ-APPZFPTMSA-N	0	0	196.250	0.830	10	30		ACEERN
C=CCOCC(=O)OCC(=O)C1CC1	731723276	582674162	/nfs/dbraw/zinc/67/41/62/582674162.db2.gz	XONCXXOKZXLNGJ-UHFFFAOYSA-N	0	0	198.218	0.711	10	30		ACEERN
C#CCCNC(=O)C(=O)OC(C)(C)C	764866879	582674996	/nfs/dbraw/zinc/67/49/96/582674996.db2.gz	DBNZXGFOMSMZFS-UHFFFAOYSA-N	0	0	197.234	0.468	10	30		ACEERN
C[C@@H](C#N)CNC(=O)C1=COCCC1	732111546	582675104	/nfs/dbraw/zinc/67/51/04/582675104.db2.gz	OSMYSBGFYOTVFN-QMMMGPOBSA-N	0	0	194.234	0.957	10	30		ACEERN
C[C@H](C#N)CNC(=O)C1=COCCC1	732111544	582675189	/nfs/dbraw/zinc/67/51/89/582675189.db2.gz	OSMYSBGFYOTVFN-MRVPVSSYSA-N	0	0	194.234	0.957	10	30		ACEERN
C#CCNC(=S)N1CC[C@H]1COC	840751526	582676020	/nfs/dbraw/zinc/67/60/20/582676020.db2.gz	FQVWHFFUGYHEPT-QMMMGPOBSA-N	0	0	198.291	0.215	10	30		ACEERN
Cn1ccnc1C=NNC12CC(C1)C2	842547253	582676054	/nfs/dbraw/zinc/67/60/54/582676054.db2.gz	UIPCAHXODRFPPL-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
C#CCNC(=S)N1CC[C@@H]1COC	840751525	582676060	/nfs/dbraw/zinc/67/60/60/582676060.db2.gz	FQVWHFFUGYHEPT-MRVPVSSYSA-N	0	0	198.291	0.215	10	30		ACEERN
CC(=O)N1CCN(C2CC2)[C@H](C#N)C1	732652254	582676117	/nfs/dbraw/zinc/67/61/17/582676117.db2.gz	STOWEWJRSPUYGQ-SNVBAGLBSA-N	0	0	193.250	0.205	10	30		ACEERN
C#CCNC(=O)N(C)Cc1cc[nH]n1	732675509	582676365	/nfs/dbraw/zinc/67/63/65/582676365.db2.gz	WWHSJXBYBKYHAU-UHFFFAOYSA-N	0	0	192.222	0.184	10	30		ACEERN
CC(=O)N1CCN(C2CC2)[C@@H](C#N)C1	732652253	582676411	/nfs/dbraw/zinc/67/64/11/582676411.db2.gz	STOWEWJRSPUYGQ-JTQLQIEISA-N	0	0	193.250	0.205	10	30		ACEERN
C=CCN(C)C(=O)CSC	196225566	582677753	/nfs/dbraw/zinc/67/77/53/582677753.db2.gz	ASGKTQWPECLSEO-UHFFFAOYSA-N	0	0	159.254	0.994	10	30		ACEERN
C#CCCNC(=O)C1(C)CCOCC1	733246060	582678143	/nfs/dbraw/zinc/67/81/43/582678143.db2.gz	BYVXXKPTJKLQHH-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCCNC(=O)COCCOCC	733246358	582678160	/nfs/dbraw/zinc/67/81/60/582678160.db2.gz	BWCYTFRAFVUPMI-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
C#CCCNC(=O)NCc1cocn1	733350480	582678536	/nfs/dbraw/zinc/67/85/36/582678536.db2.gz	YMSXBCQDEXIYFY-UHFFFAOYSA-N	0	0	193.206	0.497	10	30		ACEERN
C#CCCNC(=O)N1CCOC[C@H]1C	733355401	582678676	/nfs/dbraw/zinc/67/86/76/582678676.db2.gz	DNAVYKQKQQCOKI-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
CCCON=C(C)c1cnn(C)n1	842550425	582678682	/nfs/dbraw/zinc/67/86/82/582678682.db2.gz	FNRYOJVTVNEAKQ-UHFFFAOYSA-N	0	0	182.227	0.966	10	30		ACEERN
C#CCCNC(=O)N(C)CCCOC	733356392	582678700	/nfs/dbraw/zinc/67/87/00/582678700.db2.gz	PYPHJPZZWHMFIG-UHFFFAOYSA-N	0	0	198.266	0.688	10	30		ACEERN
C#CCCNC(=O)N1CCO[C@H](C)C1	733357097	582678775	/nfs/dbraw/zinc/67/87/75/582678775.db2.gz	QLNVEOKYFGDXKF-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1CCCOC1	733649753	582679057	/nfs/dbraw/zinc/67/90/57/582679057.db2.gz	YAMBZJOCWHXNGW-SECBINFHSA-N	0	0	196.250	0.488	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)C(C)C	733680328	582679200	/nfs/dbraw/zinc/67/92/00/582679200.db2.gz	ZSMAPGWEXIIXJJ-YUMQZZPRSA-N	0	0	196.250	0.733	10	30		ACEERN
C#CCCNC(=O)NC[C@@H]1CCCO1	733640340	582679273	/nfs/dbraw/zinc/67/92/73/582679273.db2.gz	ULCYTIMYTZXTJG-VIFPVBQESA-N	0	0	196.250	0.488	10	30		ACEERN
C#CCCNC(=O)NCc1cc[nH]n1	733642268	582679298	/nfs/dbraw/zinc/67/92/98/582679298.db2.gz	HLUGNJFRASNDFM-UHFFFAOYSA-N	0	0	192.222	0.232	10	30		ACEERN
C=CCCC(=O)OCc1nnnn1C	733478864	582679309	/nfs/dbraw/zinc/67/93/09/582679309.db2.gz	AKXJEJGRAXTGKO-UHFFFAOYSA-N	0	0	196.210	0.220	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)[C@H](C)C(C)C	733680327	582679339	/nfs/dbraw/zinc/67/93/39/582679339.db2.gz	ZSMAPGWEXIIXJJ-SFYZADRCSA-N	0	0	196.250	0.733	10	30		ACEERN
C#CCCNC(=O)N[C@H]1CCCOC1	733649754	582679346	/nfs/dbraw/zinc/67/93/46/582679346.db2.gz	YAMBZJOCWHXNGW-VIFPVBQESA-N	0	0	196.250	0.488	10	30		ACEERN
C#CCOC(=O)c1cccn(C)c1=O	733503070	582679356	/nfs/dbraw/zinc/67/93/56/582679356.db2.gz	FASLLSYXNBNUOM-UHFFFAOYSA-N	0	0	191.186	0.175	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)[C@@H](C)C(C)C	733680326	582679365	/nfs/dbraw/zinc/67/93/65/582679365.db2.gz	ZSMAPGWEXIIXJJ-JGVFFNPUSA-N	0	0	196.250	0.733	10	30		ACEERN
Cc1nn(C)cc1C(=O)O[C@H](C)C#N	733609039	582679468	/nfs/dbraw/zinc/67/94/68/582679468.db2.gz	FGMRKQSMFQMULI-ZCFIWIBFSA-N	0	0	193.206	0.797	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1ccnn1C	733708336	582679522	/nfs/dbraw/zinc/67/95/22/582679522.db2.gz	TVTCHXWXFUXTJQ-SSDOTTSWSA-N	0	0	193.206	0.879	10	30		ACEERN
Cc1nn(C)cc1C(=O)O[C@@H](C)C#N	733609038	582679631	/nfs/dbraw/zinc/67/96/31/582679631.db2.gz	FGMRKQSMFQMULI-LURJTMIESA-N	0	0	193.206	0.797	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1ccnn1C	733708345	582679674	/nfs/dbraw/zinc/67/96/74/582679674.db2.gz	TVTCHXWXFUXTJQ-ZETCQYMHSA-N	0	0	193.206	0.879	10	30		ACEERN
C#CCCNC(=O)Nc1cnn(C)c1	733617215	582679691	/nfs/dbraw/zinc/67/96/91/582679691.db2.gz	RBXFMUAECQMJAP-UHFFFAOYSA-N	0	0	192.222	0.565	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)[C@H](C)C(C)C	733680325	582679731	/nfs/dbraw/zinc/67/97/31/582679731.db2.gz	ZSMAPGWEXIIXJJ-HTQZYQBOSA-N	0	0	196.250	0.733	10	30		ACEERN
C=CCCC(=O)OCCC(=O)N(C)C	733685908	582679739	/nfs/dbraw/zinc/67/97/39/582679739.db2.gz	GRRMGYXNSWSFBM-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
C#CCCNC(=O)Nc1ccn(C)n1	733630110	582679746	/nfs/dbraw/zinc/67/97/46/582679746.db2.gz	ZSZITEVEQSLUCE-UHFFFAOYSA-N	0	0	192.222	0.565	10	30		ACEERN
Cn1cccc(C(=O)OCC#N)c1=O	733504412	582679825	/nfs/dbraw/zinc/67/98/25/582679825.db2.gz	ULJWGFLMIRANHI-UHFFFAOYSA-N	0	0	192.174	0.066	10	30		ACEERN
C=CCOC(=O)c1cccn(C)c1=O	733505986	582679846	/nfs/dbraw/zinc/67/98/46/582679846.db2.gz	JFURMCQQVRJFED-UHFFFAOYSA-N	0	0	193.202	0.728	10	30		ACEERN
CC(=O)N(C)CC(=O)O[C@@H](C)CC#N	733710012	582680216	/nfs/dbraw/zinc/68/02/16/582680216.db2.gz	SQGHWSAKARCURO-ZETCQYMHSA-N	0	0	198.222	0.310	10	30		ACEERN
CC(=O)N(C)CC(=O)O[C@H](C)CC#N	733710009	582680222	/nfs/dbraw/zinc/68/02/22/582680222.db2.gz	SQGHWSAKARCURO-SSDOTTSWSA-N	0	0	198.222	0.310	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cnn(C)c1	733710603	582680496	/nfs/dbraw/zinc/68/04/96/582680496.db2.gz	DLPODXPXHPAVCM-ZETCQYMHSA-N	0	0	193.206	0.879	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cnn(C)c1	733710602	582680634	/nfs/dbraw/zinc/68/06/34/582680634.db2.gz	DLPODXPXHPAVCM-SSDOTTSWSA-N	0	0	193.206	0.879	10	30		ACEERN
C#CCOC(=O)c1cnc(OC)nc1	734049957	582681065	/nfs/dbraw/zinc/68/10/65/582681065.db2.gz	DTACSXNBLCDZDD-UHFFFAOYSA-N	0	0	192.174	0.275	10	30		ACEERN
C#CCCNC(=O)Cc1cc(C)on1	733935649	582681088	/nfs/dbraw/zinc/68/10/88/582681088.db2.gz	MBFGEIADIVLQPH-UHFFFAOYSA-N	0	0	192.218	0.665	10	30		ACEERN
C=CCCOCC(=O)N1CC(OC)C1	733965228	582681364	/nfs/dbraw/zinc/68/13/64/582681364.db2.gz	FKGVXWRGPKTPSL-UHFFFAOYSA-N	0	0	199.250	0.436	10	30		ACEERN
C#CCCNC(=O)c1cnn(CC)c1	733935642	582681370	/nfs/dbraw/zinc/68/13/70/582681370.db2.gz	LTODDDQSVNNLSN-UHFFFAOYSA-N	0	0	191.234	0.656	10	30		ACEERN
CCN(CC#N)C(=O)c1nonc1C	733926872	582681394	/nfs/dbraw/zinc/68/13/94/582681394.db2.gz	FLUUKLMACZDAPK-UHFFFAOYSA-N	0	0	194.194	0.364	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)CCC1CC1	734706425	582681919	/nfs/dbraw/zinc/68/19/19/582681919.db2.gz	HJBKDZQMOYAZCM-QMMMGPOBSA-N	0	0	194.234	0.631	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)CCC1CC1	734706424	582681982	/nfs/dbraw/zinc/68/19/82/582681982.db2.gz	HJBKDZQMOYAZCM-MRVPVSSYSA-N	0	0	194.234	0.631	10	30		ACEERN
COc1ccnc(C(=O)OCC#N)c1	734907422	582682377	/nfs/dbraw/zinc/68/23/77/582682377.db2.gz	BUARZSWGJKEVJD-UHFFFAOYSA-N	0	0	192.174	0.771	10	30		ACEERN
CN1CCN(N=C2CCCOC2)CC1	734744591	582682414	/nfs/dbraw/zinc/68/24/14/582682414.db2.gz	UIDMCAMCICBKFG-UHFFFAOYSA-N	0	0	197.282	0.400	10	30		ACEERN
C#CCCNC(=O)CC1CCOCC1	735249173	582682731	/nfs/dbraw/zinc/68/27/31/582682731.db2.gz	OUMNNDIXPTVTIX-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CCCC=CC(O)=C(C#N)C(=O)NC	735206037	582682811	/nfs/dbraw/zinc/68/28/11/582682811.db2.gz	IIBCWYYJIDBJJI-HQZHTGGTSA-N	0	0	194.234	0.798	10	30		ACEERN
CCCC=CC(O)=C(C#N)C(=O)NC	735206023	582683173	/nfs/dbraw/zinc/68/31/73/582683173.db2.gz	IIBCWYYJIDBJJI-GJIOHYHPSA-N	0	0	194.234	0.798	10	30		ACEERN
C=CCCC(=O)O[C@@H]1CCN(C)C1=O	734897634	582683182	/nfs/dbraw/zinc/68/31/82/582683182.db2.gz	DXASGKXPHWLARI-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
CCCC=CC(O)=C(C#N)C(=O)NC	735206038	582683404	/nfs/dbraw/zinc/68/34/04/582683404.db2.gz	IIBCWYYJIDBJJI-RPSMYOMKSA-N	0	0	194.234	0.798	10	30		ACEERN
CCCC=CC(O)=C(C#N)C(=O)NC	735206040	582683453	/nfs/dbraw/zinc/68/34/53/582683453.db2.gz	IIBCWYYJIDBJJI-SLGIHZDVSA-N	0	0	194.234	0.798	10	30		ACEERN
C=CCCC(=O)O[C@H]1CCN(C)C1=O	734897636	582683484	/nfs/dbraw/zinc/68/34/84/582683484.db2.gz	DXASGKXPHWLARI-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCOC(=O)COC1CCOCC1	735357466	582683736	/nfs/dbraw/zinc/68/37/36/582683736.db2.gz	BMEPBKSLOYXPOP-UHFFFAOYSA-N	0	0	198.218	0.358	10	30		ACEERN
C=CCCCOC(=O)[C@H]1CNC(=O)N1	735537201	582684064	/nfs/dbraw/zinc/68/40/64/582684064.db2.gz	WPQFOTBOMLECIQ-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCCCOC(=O)[C@@H]1CNC(=O)N1	735537202	582684324	/nfs/dbraw/zinc/68/43/24/582684324.db2.gz	WPQFOTBOMLECIQ-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCCCOC(=O)CN(C)C(C)=O	735527163	582684542	/nfs/dbraw/zinc/68/45/42/582684542.db2.gz	IAQMEIFQUDREHO-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
C#CCCCC(=O)N[C@H]1C[C@@](C)(O)C1	841454257	582685264	/nfs/dbraw/zinc/68/52/64/582685264.db2.gz	WHVHFIZGPZTTLY-JGZJWPJOSA-N	0	0	195.262	0.820	10	30		ACEERN
C[C@H](CC#N)NN=Cc1ccnn1C	771886547	582689830	/nfs/dbraw/zinc/68/98/30/582689830.db2.gz	WNPIWTQQYKRRJM-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cnn(C)c1	771891072	582689924	/nfs/dbraw/zinc/68/99/24/582689924.db2.gz	VBHSXXDJSHYVLQ-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cnn(C)c1	771891050	582690082	/nfs/dbraw/zinc/69/00/82/582690082.db2.gz	VBHSXXDJSHYVLQ-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1ccnn1C	771886554	582690093	/nfs/dbraw/zinc/69/00/93/582690093.db2.gz	WNPIWTQQYKRRJM-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
C=CCCNC(=O)N1CCCO1	820759951	582692146	/nfs/dbraw/zinc/69/21/46/582692146.db2.gz	ADJHJVOWEYPAIG-UHFFFAOYSA-N	0	0	170.212	0.909	10	30		ACEERN
CC#CCNC(=O)N[C@@H]1C[C@@H]1C	307581511	582692192	/nfs/dbraw/zinc/69/21/92/582692192.db2.gz	RKKLXIFDZGSXOA-JGVFFNPUSA-N	0	0	166.224	0.717	10	30		ACEERN
CC#CCNC(=O)N[C@H]1C[C@@H]1C	307581513	582692237	/nfs/dbraw/zinc/69/22/37/582692237.db2.gz	RKKLXIFDZGSXOA-YUMQZZPRSA-N	0	0	166.224	0.717	10	30		ACEERN
C=CCOC(=O)c1ncccn1	115381446	582692753	/nfs/dbraw/zinc/69/27/53/582692753.db2.gz	AMNMNLUJXHVVLE-UHFFFAOYSA-N	0	0	164.164	0.819	10	30		ACEERN
C#C[C@H](C)NC(=O)COCCOCC	772974289	582694285	/nfs/dbraw/zinc/69/42/85/582694285.db2.gz	BVWYKXOADCHERP-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
C#C[C@@H](C)NC(=O)COCCOCC	772974288	582694615	/nfs/dbraw/zinc/69/46/15/582694615.db2.gz	BVWYKXOADCHERP-SECBINFHSA-N	0	0	199.250	0.177	10	30		ACEERN
CCOC(=O)C#C[C@@H]1CCCN1C	260534705	582695511	/nfs/dbraw/zinc/69/55/11/582695511.db2.gz	USDXMWHMAUQCKV-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
CCOC(=O)C#CC1CCCOC1	260552643	582695879	/nfs/dbraw/zinc/69/58/79/582695879.db2.gz	VTUBHKCPXRVWCV-SECBINFHSA-N	0	0	182.219	0.980	10	30		ACEERN
CCOC(=O)C#C[C@H]1CCCN1C	260534700	582695728	/nfs/dbraw/zinc/69/57/28/582695728.db2.gz	USDXMWHMAUQCKV-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CCOC(=O)C#CC1CCCOC1	260552644	582695839	/nfs/dbraw/zinc/69/58/39/582695839.db2.gz	VTUBHKCPXRVWCV-VIFPVBQESA-N	0	0	182.219	0.980	10	30		ACEERN
CCOC(=O)C#C[C@H]1CCCO1	260605800	582695908	/nfs/dbraw/zinc/69/59/08/582695908.db2.gz	YZHWLJUOBRTCFE-MRVPVSSYSA-N	0	0	168.192	0.732	10	30		ACEERN
CC#CCCN1CCO[C@H](CO)C1	158752382	582697068	/nfs/dbraw/zinc/69/70/68/582697068.db2.gz	VAVOSJDDMNUOED-JTQLQIEISA-N	0	0	183.251	0.093	10	30		ACEERN
CC#CCCN1CCO[C@@H](CO)C1	158752544	582697270	/nfs/dbraw/zinc/69/72/70/582697270.db2.gz	VAVOSJDDMNUOED-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
COCC(=O)N1CCC(C)(C#N)CC1	227517367	582698125	/nfs/dbraw/zinc/69/81/25/582698125.db2.gz	PGVHNZZTXZQQMD-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
N#CCCCCC(=O)Nc1cc[nH]n1	594256126	582699860	/nfs/dbraw/zinc/69/98/60/582699860.db2.gz	QICHVMSFRBUKIA-UHFFFAOYSA-N	0	0	192.222	1.432	10	30		ACEERN
N#Cc1cc(NCC2COC2)ncn1	527532771	582700149	/nfs/dbraw/zinc/70/01/49/582700149.db2.gz	KVJZHDITEQHNLU-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
N#Cc1ccc(N[C@@H]2CC23CC3)nn1	591827538	582700157	/nfs/dbraw/zinc/70/01/57/582700157.db2.gz	VKDBNDHJNNSNTM-MRVPVSSYSA-N	0	0	186.218	1.313	10	30		ACEERN
COCCNc1ccc(C#N)c(N)n1	594538931	582700374	/nfs/dbraw/zinc/70/03/74/582700374.db2.gz	CIHVLIITDKUEEH-UHFFFAOYSA-N	0	0	192.222	0.594	10	30		ACEERN
Cc1[nH]nc(NCC2(F)CC2)c1C#N	591414916	582700542	/nfs/dbraw/zinc/70/05/42/582700542.db2.gz	ONPNPMPSOKJLQM-UHFFFAOYSA-N	0	0	194.213	1.504	10	30		ACEERN
N#Cc1c[nH]nc1NCC1(F)CC1	591415449	582700548	/nfs/dbraw/zinc/70/05/48/582700548.db2.gz	KOWVSABSNJLKEL-UHFFFAOYSA-N	0	0	180.186	1.195	10	30		ACEERN
N#Cc1ccc(N[C@H]2CC23CC3)nn1	591827539	582700596	/nfs/dbraw/zinc/70/05/96/582700596.db2.gz	VKDBNDHJNNSNTM-QMMMGPOBSA-N	0	0	186.218	1.313	10	30		ACEERN
N#Cc1ccc(NCC2COC2)nn1	527531538	582700607	/nfs/dbraw/zinc/70/06/07/582700607.db2.gz	CMVDNUXRGKECJM-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
Nc1ccc(C#CCCO)cn1	585144552	582700744	/nfs/dbraw/zinc/70/07/44/582700744.db2.gz	RZWCCAYWOAUWPP-UHFFFAOYSA-N	0	0	162.192	0.398	10	30		ACEERN
C=C(C)CNS(=O)(=O)CC1CC1	160652698	582700972	/nfs/dbraw/zinc/70/09/72/582700972.db2.gz	OWEDOTZNAQFASX-UHFFFAOYSA-N	0	0	189.280	0.892	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@@]1(C)[C@@H](C)OC	229433421	582701347	/nfs/dbraw/zinc/70/13/47/582701347.db2.gz	GIRZHJPELZHONM-FJXKBIBVSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@]1(C)O[C@@]1(C)[C@H](C)OC	229433474	582701382	/nfs/dbraw/zinc/70/13/82/582701382.db2.gz	JDDHVBLTOKJGIF-XVYDVKMFSA-N	0	0	188.223	0.742	10	30		ACEERN
CCOC(=O)[C@@H]1O[C@]1(C)[C@@H](C)OC	229433435	582701397	/nfs/dbraw/zinc/70/13/97/582701397.db2.gz	GIRZHJPELZHONM-BKPPORCPSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@]1(C)O[C@]1(C)[C@@H](C)OC	229433468	582701406	/nfs/dbraw/zinc/70/14/06/582701406.db2.gz	JDDHVBLTOKJGIF-VDAHYXPESA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@]1(C)O[C@@]1(C)[C@@H](C)OC	229433484	582701436	/nfs/dbraw/zinc/70/14/36/582701436.db2.gz	JDDHVBLTOKJGIF-YEPSODPASA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)[C@]1(C)O[C@]1(C)[C@H](C)OC	229433459	582701441	/nfs/dbraw/zinc/70/14/41/582701441.db2.gz	JDDHVBLTOKJGIF-ZQARSLAVSA-N	0	0	188.223	0.742	10	30		ACEERN
COC(=O)C#Cc1cccnn1	606248715	582703997	/nfs/dbraw/zinc/70/39/97/582703997.db2.gz	NMONLQVGECNYFF-UHFFFAOYSA-N	0	0	162.148	0.001	10	30		ACEERN
C=CCOCn1cc(C)c(N)n1	707322834	582708072	/nfs/dbraw/zinc/70/80/72/582708072.db2.gz	WUEZIYJEEKPTFS-UHFFFAOYSA-N	0	0	167.212	0.934	10	30		ACEERN
C=CCOCn1c(C)c(N)ccc1=O	707340199	582708567	/nfs/dbraw/zinc/70/85/67/582708567.db2.gz	NQVPHINEFZEADG-UHFFFAOYSA-N	0	0	194.234	0.899	10	30		ACEERN
COC(=O)[C@@H]1O[C@]1(C)[C@@H](C)OC	232047614	582708635	/nfs/dbraw/zinc/70/86/35/582708635.db2.gz	ZQOWTSIWXUYGMP-GKROBHDKSA-N	0	0	174.196	0.352	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]1(C)[C@@H](C)OC	232047612	582709041	/nfs/dbraw/zinc/70/90/41/582709041.db2.gz	ZQOWTSIWXUYGMP-CHKWXVPMSA-N	0	0	174.196	0.352	10	30		ACEERN
C#CCOCCC(=O)OCC#C	5620439	582709574	/nfs/dbraw/zinc/70/95/74/582709574.db2.gz	BYCGWDPMOXWGJE-UHFFFAOYSA-N	0	0	166.176	0.203	10	30		ACEERN
C=CCCCNC(=O)COC	378946255	582712633	/nfs/dbraw/zinc/71/26/33/582712633.db2.gz	MEJKIMUCDGXFMY-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CCCCNS(C)(=O)=O	196486671	582713899	/nfs/dbraw/zinc/71/38/99/582713899.db2.gz	QJSPFKRJYJLMQP-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
OC1([C@H]2CO2)CCCC1	196178265	582713916	/nfs/dbraw/zinc/71/39/16/582713916.db2.gz	DDGASQGDKHNCQV-ZCFIWIBFSA-N	0	0	128.171	0.690	10	30		ACEERN
OC1([C@@H]2CO2)CCCC1	196178254	582713990	/nfs/dbraw/zinc/71/39/90/582713990.db2.gz	DDGASQGDKHNCQV-LURJTMIESA-N	0	0	128.171	0.690	10	30		ACEERN
N#CC1(NC(=O)C2=COCCC2)CC1	737855544	582715236	/nfs/dbraw/zinc/71/52/36/582715236.db2.gz	WSXUROPYJIUIAB-UHFFFAOYSA-N	0	0	192.218	0.853	10	30		ACEERN
C#CCOC(=O)[C@@](C)(CC)CO	838206496	582716561	/nfs/dbraw/zinc/71/65/61/582716561.db2.gz	NMLPBZXZEFFKSQ-VIFPVBQESA-N	0	0	170.208	0.571	10	30		ACEERN
C#CCOC(=O)[C@](C)(CC)CO	838206495	582716576	/nfs/dbraw/zinc/71/65/76/582716576.db2.gz	NMLPBZXZEFFKSQ-SECBINFHSA-N	0	0	170.208	0.571	10	30		ACEERN
CC#CCOC(=O)[C@](C)(CC)CO	838205759	582716648	/nfs/dbraw/zinc/71/66/48/582716648.db2.gz	FGTUACLVIAILHC-SNVBAGLBSA-N	0	0	184.235	0.962	10	30		ACEERN
N#CC1(COC(=O)C2(F)CC2)COC1	842799281	582716660	/nfs/dbraw/zinc/71/66/60/582716660.db2.gz	LAWZTUYWPFCPLJ-UHFFFAOYSA-N	0	0	199.181	0.572	10	30		ACEERN
C#CCCNC(=O)N[C@H](CC)COC	738504126	582716799	/nfs/dbraw/zinc/71/67/99/582716799.db2.gz	ZKXNRVVMQRLEOK-SECBINFHSA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCCOC(=O)[C@@](C)(CC)CO	838210603	582716910	/nfs/dbraw/zinc/71/69/10/582716910.db2.gz	WFEKDUIYRNJTLB-JTQLQIEISA-N	0	0	184.235	0.962	10	30		ACEERN
CC#CCOC(=O)[C@@](C)(CC)CO	838205758	582716943	/nfs/dbraw/zinc/71/69/43/582716943.db2.gz	FGTUACLVIAILHC-JTQLQIEISA-N	0	0	184.235	0.962	10	30		ACEERN
C#CCCOC(=O)[C@](C)(CC)CO	838210606	582716999	/nfs/dbraw/zinc/71/69/99/582716999.db2.gz	WFEKDUIYRNJTLB-SNVBAGLBSA-N	0	0	184.235	0.962	10	30		ACEERN
C#CCCNC(=O)N[C@@H](CC)COC	738504128	582717044	/nfs/dbraw/zinc/71/70/44/582717044.db2.gz	ZKXNRVVMQRLEOK-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C=C(C)C	838263751	582717429	/nfs/dbraw/zinc/71/74/29/582717429.db2.gz	HAHNXRJIBYXFRV-JTQLQIEISA-N	0	0	193.246	0.813	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)/C=C\C	838264146	582717431	/nfs/dbraw/zinc/71/74/31/582717431.db2.gz	NSDSPMQYASPPTM-AZVKUDOFSA-N	0	0	179.219	0.423	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H](O)C1CCC1	838313965	582717451	/nfs/dbraw/zinc/71/74/51/582717451.db2.gz	YDVFVGWIHNCCEM-RKDXNWHRSA-N	0	0	197.234	0.993	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C=C(C)C	838263752	582717453	/nfs/dbraw/zinc/71/74/53/582717453.db2.gz	HAHNXRJIBYXFRV-SNVBAGLBSA-N	0	0	193.246	0.813	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)OC	838267520	582717455	/nfs/dbraw/zinc/71/74/55/582717455.db2.gz	KVDTXWDVKUICAS-SSDOTTSWSA-N	0	0	169.180	0.087	10	30		ACEERN
C#CCOC(=O)[C@H](O)C1CCC1	838306288	582717485	/nfs/dbraw/zinc/71/74/85/582717485.db2.gz	IILUVMWCNMRRHK-MRVPVSSYSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CC(C)C	838261842	582717493	/nfs/dbraw/zinc/71/74/93/582717493.db2.gz	BFIVNYFWGGQOJR-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CCC	838264602	582717500	/nfs/dbraw/zinc/71/75/00/582717500.db2.gz	QFCHMCDKSDIBKL-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C=CCOC(=O)[C@@H](O)C1CCC1	838309079	582717505	/nfs/dbraw/zinc/71/75/05/582717505.db2.gz	IHLRFQUDEKFEIE-QMMMGPOBSA-N	0	0	170.208	0.877	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@@H](C)CC	838268144	582717518	/nfs/dbraw/zinc/71/75/18/582717518.db2.gz	TZISPESEZYWQLY-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C(C)C	838267144	582717521	/nfs/dbraw/zinc/71/75/21/582717521.db2.gz	KABFIEKFUPKDEP-SECBINFHSA-N	0	0	181.235	0.503	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@@H](O)C1CCC1	838313964	582717537	/nfs/dbraw/zinc/71/75/37/582717537.db2.gz	YDVFVGWIHNCCEM-IUCAKERBSA-N	0	0	197.234	0.993	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C1CC1	838265734	582717542	/nfs/dbraw/zinc/71/75/42/582717542.db2.gz	XMVKCLUIIPPMAG-SECBINFHSA-N	0	0	179.219	0.257	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)OC	838267521	582717546	/nfs/dbraw/zinc/71/75/46/582717546.db2.gz	KVDTXWDVKUICAS-ZETCQYMHSA-N	0	0	169.180	0.087	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CCC=C	838268429	582717561	/nfs/dbraw/zinc/71/75/61/582717561.db2.gz	HILYGMQHRXUXPG-SNVBAGLBSA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCOC(=O)[C@@H](O)C1CCC1	838306289	582717565	/nfs/dbraw/zinc/71/75/65/582717565.db2.gz	IILUVMWCNMRRHK-QMMMGPOBSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CC1CC1	838267151	582717567	/nfs/dbraw/zinc/71/75/67/582717567.db2.gz	GRBPNMSUHYSOJE-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
CC#CCOC(=O)[C@H](O)C1CCC1	838305855	582717572	/nfs/dbraw/zinc/71/75/72/582717572.db2.gz	IAQUIUBQWFFEEX-SECBINFHSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CCC=C	838268428	582717580	/nfs/dbraw/zinc/71/75/80/582717580.db2.gz	HILYGMQHRXUXPG-JTQLQIEISA-N	0	0	193.246	0.813	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C1CCC1	838265594	582717590	/nfs/dbraw/zinc/71/75/90/582717590.db2.gz	YCYRCCUTBSPUPI-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C1CC1	838265735	582717607	/nfs/dbraw/zinc/71/76/07/582717607.db2.gz	XMVKCLUIIPPMAG-VIFPVBQESA-N	0	0	179.219	0.257	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@H]1C[C@@H]1C	838275052	582717641	/nfs/dbraw/zinc/71/76/41/582717641.db2.gz	SMKPWJAEXMDUIK-GUBZILKMSA-N	0	0	193.246	0.503	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)/C=C/C	838264178	582717647	/nfs/dbraw/zinc/71/76/47/582717647.db2.gz	NSDSPMQYASPPTM-HYYFJVDXSA-N	0	0	179.219	0.423	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CC1CC1	838267149	582717650	/nfs/dbraw/zinc/71/76/50/582717650.db2.gz	GRBPNMSUHYSOJE-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@@H]1C[C@H]1C	838275020	582717654	/nfs/dbraw/zinc/71/76/54/582717654.db2.gz	SMKPWJAEXMDUIK-KXUCPTDWSA-N	0	0	193.246	0.503	10	30		ACEERN
C=CCOC(=O)[C@H](O)C1CCC1	838309078	582717667	/nfs/dbraw/zinc/71/76/67/582717667.db2.gz	IHLRFQUDEKFEIE-MRVPVSSYSA-N	0	0	170.208	0.877	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H](C)CC	838268145	582717676	/nfs/dbraw/zinc/71/76/76/582717676.db2.gz	TZISPESEZYWQLY-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)/C(C)=C\C	838270756	582717678	/nfs/dbraw/zinc/71/76/78/582717678.db2.gz	FXGZCAVGVLVJQG-FWAPLPHYSA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCCOC(=O)[C@H](O)C1CCC1	838313633	582717686	/nfs/dbraw/zinc/71/76/86/582717686.db2.gz	VOPIQGGLXINBCD-SECBINFHSA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CC	838262003	582717694	/nfs/dbraw/zinc/71/76/94/582717694.db2.gz	CTYNFAVRYBNMGM-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)/C=C/C	838264182	582717745	/nfs/dbraw/zinc/71/77/45/582717745.db2.gz	NSDSPMQYASPPTM-SGRBOOSSSA-N	0	0	179.219	0.423	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)N(C)CC	838277412	582717748	/nfs/dbraw/zinc/71/77/48/582717748.db2.gz	NZMDLMACHPSNTL-VIFPVBQESA-N	0	0	196.250	0.392	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)/C(C)=C/C	838270758	582717786	/nfs/dbraw/zinc/71/77/86/582717786.db2.gz	FXGZCAVGVLVJQG-WXLQGSQKSA-N	0	0	193.246	0.813	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@H](O)C1CCC1	838313963	582717787	/nfs/dbraw/zinc/71/77/87/582717787.db2.gz	YDVFVGWIHNCCEM-DTWKUNHWSA-N	0	0	197.234	0.993	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CCC	838264606	582717791	/nfs/dbraw/zinc/71/77/91/582717791.db2.gz	QFCHMCDKSDIBKL-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C(F)F	838265079	582717799	/nfs/dbraw/zinc/71/77/99/582717799.db2.gz	RZDWUQSGRYODFS-ZCFIWIBFSA-N	0	0	189.161	0.112	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CSC	838263754	582717814	/nfs/dbraw/zinc/71/78/14/582717814.db2.gz	JHZVZTSVDRZEQV-QMMMGPOBSA-N	0	0	199.275	0.210	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)[C@H](C)CC	838268146	582717816	/nfs/dbraw/zinc/71/78/16/582717816.db2.gz	TZISPESEZYWQLY-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCOC(=O)[C@@H](O)C1CCC1	838305858	582717817	/nfs/dbraw/zinc/71/78/17/582717817.db2.gz	IAQUIUBQWFFEEX-VIFPVBQESA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)N(C)C	838270530	582717819	/nfs/dbraw/zinc/71/78/19/582717819.db2.gz	YIPLUFNYDMNQFZ-QMMMGPOBSA-N	0	0	182.223	0.002	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CC	838262004	582717826	/nfs/dbraw/zinc/71/78/26/582717826.db2.gz	CTYNFAVRYBNMGM-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)/C(C)=C/C	838270757	582717829	/nfs/dbraw/zinc/71/78/29/582717829.db2.gz	FXGZCAVGVLVJQG-LLGDCAAFSA-N	0	0	193.246	0.813	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CSC	838263749	582717832	/nfs/dbraw/zinc/71/78/32/582717832.db2.gz	JHZVZTSVDRZEQV-MRVPVSSYSA-N	0	0	199.275	0.210	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)N(C)CC	838277411	582717849	/nfs/dbraw/zinc/71/78/49/582717849.db2.gz	NZMDLMACHPSNTL-SECBINFHSA-N	0	0	196.250	0.392	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@@H](O)C1CCC1	838313962	582717866	/nfs/dbraw/zinc/71/78/66/582717866.db2.gz	YDVFVGWIHNCCEM-BDAKNGLRSA-N	0	0	197.234	0.993	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)/C=C\C	838264181	582717924	/nfs/dbraw/zinc/71/79/24/582717924.db2.gz	NSDSPMQYASPPTM-LVCFMKKZSA-N	0	0	179.219	0.423	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H]1C[C@H]1C	838265139	582717931	/nfs/dbraw/zinc/71/79/31/582717931.db2.gz	SMKPWJAEXMDUIK-BBBLOLIVSA-N	0	0	193.246	0.503	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C(C)C	838267146	582717942	/nfs/dbraw/zinc/71/79/42/582717942.db2.gz	KABFIEKFUPKDEP-VIFPVBQESA-N	0	0	181.235	0.503	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C(F)F	838264814	582717964	/nfs/dbraw/zinc/71/79/64/582717964.db2.gz	RZDWUQSGRYODFS-LURJTMIESA-N	0	0	189.161	0.112	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CC(C)C	838261841	582717976	/nfs/dbraw/zinc/71/79/76/582717976.db2.gz	BFIVNYFWGGQOJR-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCOC(=O)[C@@H](O)C1CCC1	838313635	582717980	/nfs/dbraw/zinc/71/79/80/582717980.db2.gz	VOPIQGGLXINBCD-VIFPVBQESA-N	0	0	182.219	0.714	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C1CCC1	838265592	582717983	/nfs/dbraw/zinc/71/79/83/582717983.db2.gz	YCYRCCUTBSPUPI-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@@H]1C	838265142	582718034	/nfs/dbraw/zinc/71/80/34/582718034.db2.gz	SMKPWJAEXMDUIK-IVZWLZJFSA-N	0	0	193.246	0.503	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H](C)CC	838268143	582718039	/nfs/dbraw/zinc/71/80/39/582718039.db2.gz	TZISPESEZYWQLY-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)/C(C)=C\C	838270759	582718056	/nfs/dbraw/zinc/71/80/56/582718056.db2.gz	FXGZCAVGVLVJQG-ZUYFITGHSA-N	0	0	193.246	0.813	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)N(C)C	838270526	582718082	/nfs/dbraw/zinc/71/80/82/582718082.db2.gz	YIPLUFNYDMNQFZ-MRVPVSSYSA-N	0	0	182.223	0.002	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@@H]1C[C@H]1C	838265144	582718090	/nfs/dbraw/zinc/71/80/90/582718090.db2.gz	SMKPWJAEXMDUIK-OPRDCNLKSA-N	0	0	193.246	0.503	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1C	838265138	582718093	/nfs/dbraw/zinc/71/80/93/582718093.db2.gz	SMKPWJAEXMDUIK-AEJSXWLSSA-N	0	0	193.246	0.503	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2C[C@H]1CS2	838318805	582718254	/nfs/dbraw/zinc/71/82/54/582718254.db2.gz	HENYCUPQIWXRSZ-YUMQZZPRSA-N	0	0	181.260	0.726	10	30		ACEERN
N#CCCCOC(=O)[C@@H](O)C1CCC1	838312540	582718295	/nfs/dbraw/zinc/71/82/95/582718295.db2.gz	ZYJABEKXXLPIGZ-VIFPVBQESA-N	0	0	197.234	0.994	10	30		ACEERN
CC(=O)[C@@H](C)OC(=O)C#CC1CC1	838369246	582718369	/nfs/dbraw/zinc/71/83/69/582718369.db2.gz	DWXDIFILNUKMPL-MRVPVSSYSA-N	0	0	180.203	0.921	10	30		ACEERN
COC(=O)COC(=O)C#CC1CC1	838365955	582718440	/nfs/dbraw/zinc/71/84/40/582718440.db2.gz	BDOAPAPYOUHRPO-UHFFFAOYSA-N	0	0	182.175	0.116	10	30		ACEERN
COCC#CCOC(=O)C#CC1CC1	838367273	582718441	/nfs/dbraw/zinc/71/84/41/582718441.db2.gz	GUZUALPBAXONJN-UHFFFAOYSA-N	0	0	192.214	0.593	10	30		ACEERN
O=C(C#CC1CC1)OCCC1(O)CC1	838366374	582718446	/nfs/dbraw/zinc/71/84/46/582718446.db2.gz	BHHRTEUDEIBUGD-UHFFFAOYSA-N	0	0	194.230	0.858	10	30		ACEERN
N#CCCCOC(=O)[C@H](O)C1CCC1	838312538	582718571	/nfs/dbraw/zinc/71/85/71/582718571.db2.gz	ZYJABEKXXLPIGZ-SECBINFHSA-N	0	0	197.234	0.994	10	30		ACEERN
CC#CCOC(=O)C#CC1CC1	838366393	582718654	/nfs/dbraw/zinc/71/86/54/582718654.db2.gz	CFUOWXWRRHZSSX-UHFFFAOYSA-N	0	0	162.188	0.966	10	30		ACEERN
C#CCCOC(=O)C#CC1CC1	838366054	582718788	/nfs/dbraw/zinc/71/87/88/582718788.db2.gz	GYHCAUXDLHHSEM-UHFFFAOYSA-N	0	0	162.188	0.966	10	30		ACEERN
CC(=O)[C@H](C)OC(=O)C#CC1CC1	838369247	582718815	/nfs/dbraw/zinc/71/88/15/582718815.db2.gz	DWXDIFILNUKMPL-QMMMGPOBSA-N	0	0	180.203	0.921	10	30		ACEERN
CC1(COC(=O)C#CC2CC2)COC1	838367033	582718840	/nfs/dbraw/zinc/71/88/40/582718840.db2.gz	AFINDZGZNSXISS-UHFFFAOYSA-N	0	0	194.230	0.980	10	30		ACEERN
O=C(C#CC1CC1)OCC(=O)C1CC1	838366717	582718844	/nfs/dbraw/zinc/71/88/44/582718844.db2.gz	LMPVVWIHIKNTRP-UHFFFAOYSA-N	0	0	192.214	0.922	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H]2CC(=O)[C@@H]1C2	838445901	582719829	/nfs/dbraw/zinc/71/98/29/582719829.db2.gz	GOXLPFNNOCFPSY-DJLDLDEBSA-N	0	0	192.214	0.778	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@H]2CC(=O)[C@@H]1C2	838445903	582719853	/nfs/dbraw/zinc/71/98/53/582719853.db2.gz	GOXLPFNNOCFPSY-YIZRAAEISA-N	0	0	192.214	0.778	10	30		ACEERN
C#C[C@@H](NC(=O)N1CCCO1)C(C)C	838598222	582720230	/nfs/dbraw/zinc/72/02/30/582720230.db2.gz	LUGULBRNBNAHAJ-SECBINFHSA-N	0	0	196.250	0.991	10	30		ACEERN
C#C[C@H](NC(=O)N1CCCO1)C(C)C	838598225	582720653	/nfs/dbraw/zinc/72/06/53/582720653.db2.gz	LUGULBRNBNAHAJ-VIFPVBQESA-N	0	0	196.250	0.991	10	30		ACEERN
C=CCONC(=O)N(C)OCC	838709546	582720907	/nfs/dbraw/zinc/72/09/07/582720907.db2.gz	BYFKRLYZMWDSPU-UHFFFAOYSA-N	0	0	174.200	0.697	10	30		ACEERN
C=CCONC(=O)N[C@@H](C)CF	838712379	582720915	/nfs/dbraw/zinc/72/09/15/582720915.db2.gz	BJRORLCHMCCYSY-LURJTMIESA-N	0	0	176.191	0.761	10	30		ACEERN
NC(=O)CNN=C1CCC12CCCC2	788722937	582720919	/nfs/dbraw/zinc/72/09/19/582720919.db2.gz	IEFOZBKXFXRHTG-UHFFFAOYSA-N	0	0	195.266	0.772	10	30		ACEERN
C#CCCNC(=O)c1ncoc1CC	739570050	582721198	/nfs/dbraw/zinc/72/11/98/582721198.db2.gz	WNUVYDMUOHGSKB-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
C=CCONC(=O)N[C@@H]1C[C@H]1C	838708184	582721252	/nfs/dbraw/zinc/72/12/52/582721252.db2.gz	ZYKCNGFVSDFEFA-RNFRBKRXSA-N	0	0	170.212	0.812	10	30		ACEERN
C=CCONC(=O)N1CC(C)(F)C1	838710523	582721452	/nfs/dbraw/zinc/72/14/52/582721452.db2.gz	IHZCGJQFOIKSIV-UHFFFAOYSA-N	0	0	188.202	0.857	10	30		ACEERN
C#CCN(CC#C)Cc1cnccn1	838844276	582721705	/nfs/dbraw/zinc/72/17/05/582721705.db2.gz	WUHMLSJZPJSFSA-UHFFFAOYSA-N	0	0	185.230	0.545	10	30		ACEERN
CCN(CCC#N)C[C@@H](O)C1CC1	838866594	582722166	/nfs/dbraw/zinc/72/21/66/582722166.db2.gz	XTPYAQVUGIMMIU-SNVBAGLBSA-N	0	0	182.267	0.993	10	30		ACEERN
C#CCN(CC#C)CCc1cn[nH]c1	838862043	582722517	/nfs/dbraw/zinc/72/25/17/582722517.db2.gz	RBCFWPJPLPAZTA-UHFFFAOYSA-N	0	0	187.246	0.521	10	30		ACEERN
CCN(CCC#N)C[C@H](O)C1CC1	838866593	582722607	/nfs/dbraw/zinc/72/26/07/582722607.db2.gz	XTPYAQVUGIMMIU-JTQLQIEISA-N	0	0	182.267	0.993	10	30		ACEERN
N#C[C@@]1(F)CCN(C[C@H](O)C2CC2)C1	838964486	582723208	/nfs/dbraw/zinc/72/32/08/582723208.db2.gz	RSXMHQQCAWUAAI-UWVGGRQHSA-N	0	0	198.241	0.695	10	30		ACEERN
N#C[C@@]1(F)CCN(C[C@@H](O)C2CC2)C1	838964488	582723508	/nfs/dbraw/zinc/72/35/08/582723508.db2.gz	RSXMHQQCAWUAAI-ZJUUUORDSA-N	0	0	198.241	0.695	10	30		ACEERN
N#C[C@]1(F)CCN(C[C@H](O)C2CC2)C1	838964487	582723485	/nfs/dbraw/zinc/72/34/85/582723485.db2.gz	RSXMHQQCAWUAAI-VHSXEESVSA-N	0	0	198.241	0.695	10	30		ACEERN
N#C[C@]1(F)CCN(C[C@@H](O)C2CC2)C1	838964485	582723735	/nfs/dbraw/zinc/72/37/35/582723735.db2.gz	RSXMHQQCAWUAAI-NXEZZACHSA-N	0	0	198.241	0.695	10	30		ACEERN
C#CCN(CC#N)C[C@@H](O)C1CC1	838979916	582724357	/nfs/dbraw/zinc/72/43/57/582724357.db2.gz	LCUIGGDTCSKCET-SNVBAGLBSA-N	0	0	178.235	0.216	10	30		ACEERN
C#CCN(CC#N)C[C@H](O)C1CC1	838979915	582724368	/nfs/dbraw/zinc/72/43/68/582724368.db2.gz	LCUIGGDTCSKCET-JTQLQIEISA-N	0	0	178.235	0.216	10	30		ACEERN
C#C[C@H]1COCCN1CC1(C#N)CC1	839199769	582728554	/nfs/dbraw/zinc/72/85/54/582728554.db2.gz	SYQPDBDZOLVBJV-JTQLQIEISA-N	0	0	190.246	0.624	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](O)CCC	839198643	582728558	/nfs/dbraw/zinc/72/85/58/582728558.db2.gz	SUEQUPZHIRJLIC-GHMZBOCLSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@@H]1COCCN1CCF	839199737	582728561	/nfs/dbraw/zinc/72/85/61/582728561.db2.gz	PSYAUTQDGHGFLH-MRVPVSSYSA-N	0	0	157.188	0.290	10	30		ACEERN
C#CCCCN1CCOC[C@H]1C#C	839199875	582728562	/nfs/dbraw/zinc/72/85/62/582728562.db2.gz	ZUUIIEIWLLMRMH-LLVKDONJSA-N	0	0	177.247	0.734	10	30		ACEERN
C#C[C@H](C)NCc1cnn(CC)n1	839087879	582725135	/nfs/dbraw/zinc/72/51/35/582725135.db2.gz	COJYIIMHJQWXCW-QMMMGPOBSA-N	0	0	178.239	0.409	10	30		ACEERN
C#C[C@@H](C)NCc1cnn(CC)n1	839087878	582725162	/nfs/dbraw/zinc/72/51/62/582725162.db2.gz	COJYIIMHJQWXCW-MRVPVSSYSA-N	0	0	178.239	0.409	10	30		ACEERN
C#CC[C@@H](N[C@H](C)C1CC1)C(=O)OC	839167764	582725867	/nfs/dbraw/zinc/72/58/67/582725867.db2.gz	IBWSCRKCDDCYNN-PSASIEDQSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC[C@@H](NC1CSC1)C(=O)OC	839167768	582725995	/nfs/dbraw/zinc/72/59/95/582725995.db2.gz	GIBDAGYUTJPFQN-MRVPVSSYSA-N	0	0	199.275	0.256	10	30		ACEERN
C#CC[C@H](N[C@@H](C)C1CC1)C(=O)OC	839167771	582726002	/nfs/dbraw/zinc/72/60/02/582726002.db2.gz	IBWSCRKCDDCYNN-WPRPVWTQSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H]1CCCO1	839194847	582726053	/nfs/dbraw/zinc/72/60/53/582726053.db2.gz	KLSMYNKEFQBQOG-QWRGUYRKSA-N	0	0	195.262	0.499	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H]1CCCO1	839194846	582726151	/nfs/dbraw/zinc/72/61/51/582726151.db2.gz	KLSMYNKEFQBQOG-MNOVXSKESA-N	0	0	195.262	0.499	10	30		ACEERN
C#C[C@H]1COCCN1CCOC(C)C	839194778	582726208	/nfs/dbraw/zinc/72/62/08/582726208.db2.gz	HDIUIQHHGNCRFS-NSHDSACASA-N	0	0	197.278	0.745	10	30		ACEERN
C#CC[C@@H](N[C@@H](C)C1CC1)C(=O)OC	839167769	582726242	/nfs/dbraw/zinc/72/62/42/582726242.db2.gz	IBWSCRKCDDCYNN-WCBMZHEXSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC[C@H](NCC1(F)CC1)C(=O)OC	839167712	582726276	/nfs/dbraw/zinc/72/62/76/582726276.db2.gz	HSYBDYNRXLAUBV-QMMMGPOBSA-N	0	0	199.225	0.643	10	30		ACEERN
C#CC[C@@H](NCC1(F)CC1)C(=O)OC	839167704	582726320	/nfs/dbraw/zinc/72/63/20/582726320.db2.gz	HSYBDYNRXLAUBV-MRVPVSSYSA-N	0	0	199.225	0.643	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H]1CCCO1	839194845	582726347	/nfs/dbraw/zinc/72/63/47/582726347.db2.gz	KLSMYNKEFQBQOG-GHMZBOCLSA-N	0	0	195.262	0.499	10	30		ACEERN
C#CC[C@H](N[C@H](C)C1CC1)C(=O)OC	839167766	582726498	/nfs/dbraw/zinc/72/64/98/582726498.db2.gz	IBWSCRKCDDCYNN-SCZZXKLOSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H]1COCCN1CCOC(C)C	839194777	582726504	/nfs/dbraw/zinc/72/65/04/582726504.db2.gz	HDIUIQHHGNCRFS-LLVKDONJSA-N	0	0	197.278	0.745	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H]1CCCO1	839194848	582726536	/nfs/dbraw/zinc/72/65/36/582726536.db2.gz	KLSMYNKEFQBQOG-WDEREUQCSA-N	0	0	195.262	0.499	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](C)COC	839188985	582727627	/nfs/dbraw/zinc/72/76/27/582727627.db2.gz	MBOBZWXENHQIDI-QWRGUYRKSA-N	0	0	197.278	0.603	10	30		ACEERN
C#CC[C@H](NC1CSC1)C(=O)OC	839167772	582726613	/nfs/dbraw/zinc/72/66/13/582726613.db2.gz	GIBDAGYUTJPFQN-QMMMGPOBSA-N	0	0	199.275	0.256	10	30		ACEERN
C=CCNC(=O)N[C@@H](CCO)C1CC1	741402981	582732249	/nfs/dbraw/zinc/73/22/49/582732249.db2.gz	HIPJILNQFDFRBT-VIFPVBQESA-N	0	0	198.266	0.633	10	30		ACEERN
C#C[C@H]1COCCN1CCC#N	839195244	582726819	/nfs/dbraw/zinc/72/68/19/582726819.db2.gz	XPTQQAZUMVPLKO-VIFPVBQESA-N	0	0	164.208	0.234	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H]1C[C@@H]1C	839188477	582726839	/nfs/dbraw/zinc/72/68/39/582726839.db2.gz	DYAZQBXQQKQYAT-HBNTYKKESA-N	0	0	179.263	0.976	10	30		ACEERN
C#C[C@@H]1COCCN1CCCOC	839196249	582726859	/nfs/dbraw/zinc/72/68/59/582726859.db2.gz	AXIAQHZYZXXKKE-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H]1C[C@@H]1C	839188475	582726912	/nfs/dbraw/zinc/72/69/12/582726912.db2.gz	DYAZQBXQQKQYAT-GARJFASQSA-N	0	0	179.263	0.976	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](O)CC	839196975	582727038	/nfs/dbraw/zinc/72/70/38/582727038.db2.gz	XJJHWLJMJIEESY-NXEZZACHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H]1CCOC1	839196298	582727043	/nfs/dbraw/zinc/72/70/43/582727043.db2.gz	BPYIJWXWZBQXEY-WDEREUQCSA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@H]1COCCN1CCSC	839196341	582727077	/nfs/dbraw/zinc/72/70/77/582727077.db2.gz	DQFICVCYHZWKNA-VIFPVBQESA-N	0	0	185.292	0.683	10	30		ACEERN
C#CCCN1CCOC[C@H]1C#C	839199812	582728514	/nfs/dbraw/zinc/72/85/14/582728514.db2.gz	WVSYPLOCJVNMNG-SNVBAGLBSA-N	0	0	163.220	0.344	10	30		ACEERN
C#C[C@@H]1COCCN1CCC=C	839196645	582727120	/nfs/dbraw/zinc/72/71/20/582727120.db2.gz	NGUPYUFSGYYCBW-SNVBAGLBSA-N	0	0	165.236	0.897	10	30		ACEERN
C#C[C@H]1COCCN1CCOCC	839196647	582727128	/nfs/dbraw/zinc/72/71/28/582727128.db2.gz	NHKVGWUYLOLJBF-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@H]1COCCN1CCCC#N	839194991	582727151	/nfs/dbraw/zinc/72/71/51/582727151.db2.gz	NDALMGVGILAVSV-JTQLQIEISA-N	0	0	178.235	0.624	10	30		ACEERN
C#C[C@H]1COCCN1CCCCOC	839196860	582727156	/nfs/dbraw/zinc/72/71/56/582727156.db2.gz	SEUQVEUZCVOJCY-NSHDSACASA-N	0	0	197.278	0.747	10	30		ACEERN
C#C[C@@H]1COCCN1CC#CC	839196232	582727162	/nfs/dbraw/zinc/72/71/62/582727162.db2.gz	ABIMPTHLWIXIJY-SNVBAGLBSA-N	0	0	163.220	0.344	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](O)CC	839196980	582727174	/nfs/dbraw/zinc/72/71/74/582727174.db2.gz	XJJHWLJMJIEESY-ZJUUUORDSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](O)CC	839196978	582727177	/nfs/dbraw/zinc/72/71/77/582727177.db2.gz	XJJHWLJMJIEESY-VHSXEESVSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1CC#CC	839196227	582727180	/nfs/dbraw/zinc/72/71/80/582727180.db2.gz	ABIMPTHLWIXIJY-JTQLQIEISA-N	0	0	163.220	0.344	10	30		ACEERN
C#C[C@@H]1COCCN1CCCOCC	839196557	582727181	/nfs/dbraw/zinc/72/71/81/582727181.db2.gz	LJHQWVAKOOOMOM-LLVKDONJSA-N	0	0	197.278	0.747	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](C)OC	839199107	582728865	/nfs/dbraw/zinc/72/88/65/582728865.db2.gz	BFOVSFIYXNOTDK-UWVGGRQHSA-N	0	0	183.251	0.355	10	30		ACEERN
C#C[C@H]1COCCN1CCCCO	839196332	582727201	/nfs/dbraw/zinc/72/72/01/582727201.db2.gz	DBWNSLWVXRZJCA-JTQLQIEISA-N	0	0	183.251	0.093	10	30		ACEERN
C#C[C@@H]1COCCN1CCC	839196569	582727205	/nfs/dbraw/zinc/72/72/05/582727205.db2.gz	MRBAFNDALYWGJQ-SECBINFHSA-N	0	0	153.225	0.730	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1ccon1	839196398	582727212	/nfs/dbraw/zinc/72/72/12/582727212.db2.gz	GLMIUBLSGDZLIS-SNVBAGLBSA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@@H]1COCCN1CCC(C)=O	839195113	582727291	/nfs/dbraw/zinc/72/72/91/582727291.db2.gz	PADWGPJZUUTEAE-SNVBAGLBSA-N	0	0	181.235	0.300	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](C)COC	839188987	582727302	/nfs/dbraw/zinc/72/73/02/582727302.db2.gz	MBOBZWXENHQIDI-WDEREUQCSA-N	0	0	197.278	0.603	10	30		ACEERN
C#C[C@@H]1COCCN1CCCCCO	839196382	582727320	/nfs/dbraw/zinc/72/73/20/582727320.db2.gz	GJOKAUBWQDMQTH-LLVKDONJSA-N	0	0	197.278	0.483	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1cocn1	839189034	582727351	/nfs/dbraw/zinc/72/73/51/582727351.db2.gz	NFQDBKJFUOSXEW-SNVBAGLBSA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@@H]1COCCN1CCC#N	839195243	582727400	/nfs/dbraw/zinc/72/74/00/582727400.db2.gz	XPTQQAZUMVPLKO-SECBINFHSA-N	0	0	164.208	0.234	10	30		ACEERN
C#C[C@@H]1COCCN1CC=C	839195164	582727403	/nfs/dbraw/zinc/72/74/03/582727403.db2.gz	RFJRZFSPHQGHFX-SECBINFHSA-N	0	0	151.209	0.506	10	30		ACEERN
C#C[C@H]1COCCN1CCC(C)=O	839195112	582727410	/nfs/dbraw/zinc/72/74/10/582727410.db2.gz	PADWGPJZUUTEAE-JTQLQIEISA-N	0	0	181.235	0.300	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H]1C[C@H]1C	839188476	582727428	/nfs/dbraw/zinc/72/74/28/582727428.db2.gz	DYAZQBXQQKQYAT-GMTAPVOTSA-N	0	0	179.263	0.976	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](C)COC	839188984	582727446	/nfs/dbraw/zinc/72/74/46/582727446.db2.gz	MBOBZWXENHQIDI-MNOVXSKESA-N	0	0	197.278	0.603	10	30		ACEERN
C#C[C@H]1COCCN1CC(=C)C	839195170	582727453	/nfs/dbraw/zinc/72/74/53/582727453.db2.gz	RPMPEPQNVGAPIP-JTQLQIEISA-N	0	0	165.236	0.897	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H]1CCOC1	839196296	582727476	/nfs/dbraw/zinc/72/74/76/582727476.db2.gz	BPYIJWXWZBQXEY-QWRGUYRKSA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@@H]1COCCN1CCOCC	839196650	582727496	/nfs/dbraw/zinc/72/74/96/582727496.db2.gz	NHKVGWUYLOLJBF-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@H]1COCCN1CC1(C)COC1	839196877	582727510	/nfs/dbraw/zinc/72/75/10/582727510.db2.gz	SXSUULUMRCOZQW-JTQLQIEISA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](C)COC	839188982	582727520	/nfs/dbraw/zinc/72/75/20/582727520.db2.gz	MBOBZWXENHQIDI-GHMZBOCLSA-N	0	0	197.278	0.603	10	30		ACEERN
C#C[C@@H]1COCCN1CCCCOC	839196859	582727530	/nfs/dbraw/zinc/72/75/30/582727530.db2.gz	SEUQVEUZCVOJCY-LLVKDONJSA-N	0	0	197.278	0.747	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H]1C[C@H]1C	839188478	582727540	/nfs/dbraw/zinc/72/75/40/582727540.db2.gz	DYAZQBXQQKQYAT-OUAUKWLOSA-N	0	0	179.263	0.976	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1cc[nH]n1	839186678	582727546	/nfs/dbraw/zinc/72/75/46/582727546.db2.gz	PEFJCEYUPZUXRD-SNVBAGLBSA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@H]1COCCN1CCCOC	839196248	582727570	/nfs/dbraw/zinc/72/75/70/582727570.db2.gz	AXIAQHZYZXXKKE-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C#C[C@H]1COCCN1Cc1cocn1	839189032	582727591	/nfs/dbraw/zinc/72/75/91/582727591.db2.gz	NFQDBKJFUOSXEW-JTQLQIEISA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@H]1COCCN1CC=C	839195165	582727593	/nfs/dbraw/zinc/72/75/93/582727593.db2.gz	RFJRZFSPHQGHFX-VIFPVBQESA-N	0	0	151.209	0.506	10	30		ACEERN
C#C[C@H]1COCCN1CC1CC1	839186302	582727608	/nfs/dbraw/zinc/72/76/08/582727608.db2.gz	GURGVDAXBCAGNW-JTQLQIEISA-N	0	0	165.236	0.730	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1ccno1	839195166	582727641	/nfs/dbraw/zinc/72/76/41/582727641.db2.gz	RNULZADYYOSZQN-SECBINFHSA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@@H]1COCCN1CC1CC1	839186303	582727650	/nfs/dbraw/zinc/72/76/50/582727650.db2.gz	GURGVDAXBCAGNW-SNVBAGLBSA-N	0	0	165.236	0.730	10	30		ACEERN
C#C[C@@H]1COCCN1CC(=C)C	839195171	582727680	/nfs/dbraw/zinc/72/76/80/582727680.db2.gz	RPMPEPQNVGAPIP-SNVBAGLBSA-N	0	0	165.236	0.897	10	30		ACEERN
C#C[C@@H]1COCCN1CCCCO	839196334	582727692	/nfs/dbraw/zinc/72/76/92/582727692.db2.gz	DBWNSLWVXRZJCA-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H]1CCOC1	839196295	582727722	/nfs/dbraw/zinc/72/77/22/582727722.db2.gz	BPYIJWXWZBQXEY-MNOVXSKESA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@H]1COCCN1Cc1ccno1	839195167	582727737	/nfs/dbraw/zinc/72/77/37/582727737.db2.gz	RNULZADYYOSZQN-VIFPVBQESA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](O)CC	839196976	582727760	/nfs/dbraw/zinc/72/77/60/582727760.db2.gz	XJJHWLJMJIEESY-UWVGGRQHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1CCC	839196570	582727790	/nfs/dbraw/zinc/72/77/90/582727790.db2.gz	MRBAFNDALYWGJQ-VIFPVBQESA-N	0	0	153.225	0.730	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H]1CCOC1	839196293	582727851	/nfs/dbraw/zinc/72/78/51/582727851.db2.gz	BPYIJWXWZBQXEY-GHMZBOCLSA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@H]1COCCN1Cc1cc[nH]n1	839186677	582727880	/nfs/dbraw/zinc/72/78/80/582727880.db2.gz	PEFJCEYUPZUXRD-JTQLQIEISA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@H]1COCCN1Cc1ccon1	839196397	582727884	/nfs/dbraw/zinc/72/78/84/582727884.db2.gz	GLMIUBLSGDZLIS-JTQLQIEISA-N	0	0	192.218	0.509	10	30		ACEERN
C#C[C@@H]1COCCN1CCSC	839196335	582727887	/nfs/dbraw/zinc/72/78/87/582727887.db2.gz	DQFICVCYHZWKNA-SECBINFHSA-N	0	0	185.292	0.683	10	30		ACEERN
C#C[C@@H]1COCCN1CC1(C)COC1	839196878	582727890	/nfs/dbraw/zinc/72/78/90/582727890.db2.gz	SXSUULUMRCOZQW-SNVBAGLBSA-N	0	0	195.262	0.357	10	30		ACEERN
C#C[C@@H]1COCCN1CCCC#N	839195031	582727895	/nfs/dbraw/zinc/72/78/95/582727895.db2.gz	NDALMGVGILAVSV-SNVBAGLBSA-N	0	0	178.235	0.624	10	30		ACEERN
C#C[C@H]1COCCN1CCCCCO	839196384	582727898	/nfs/dbraw/zinc/72/78/98/582727898.db2.gz	GJOKAUBWQDMQTH-NSHDSACASA-N	0	0	197.278	0.483	10	30		ACEERN
C#C[C@H]1COCCN1CCC=C	839196641	582727901	/nfs/dbraw/zinc/72/79/01/582727901.db2.gz	NGUPYUFSGYYCBW-JTQLQIEISA-N	0	0	165.236	0.897	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1cn[nH]c1	839186192	582727904	/nfs/dbraw/zinc/72/79/04/582727904.db2.gz	BKXQGVIYBMPXMI-SNVBAGLBSA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@H]1COCCN1CCCOCC	839196558	582727908	/nfs/dbraw/zinc/72/79/08/582727908.db2.gz	LJHQWVAKOOOMOM-NSHDSACASA-N	0	0	197.278	0.747	10	30		ACEERN
C#C[C@H]1COCCN1Cc1cn[nH]c1	839186181	582727925	/nfs/dbraw/zinc/72/79/25/582727925.db2.gz	BKXQGVIYBMPXMI-JTQLQIEISA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@@H]1COCCN1CCOCC=C	839198931	582728025	/nfs/dbraw/zinc/72/80/25/582728025.db2.gz	XZJUWYWGACBAEY-LLVKDONJSA-N	0	0	195.262	0.523	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](O)C1CC1	839198438	582728045	/nfs/dbraw/zinc/72/80/45/582728045.db2.gz	ORHYMYIUXSBYJY-QWRGUYRKSA-N	0	0	195.262	0.091	10	30		ACEERN
C#C[C@@H]1COCCN1CCCF	839197720	582728093	/nfs/dbraw/zinc/72/80/93/582728093.db2.gz	HYCNTDIHDVQZMW-SECBINFHSA-N	0	0	171.215	0.680	10	30		ACEERN
C#C[C@H]1COCCN1CCC[C@@H](C)O	839199360	582728107	/nfs/dbraw/zinc/72/81/07/582728107.db2.gz	IXLCTUHHLXTCDS-MNOVXSKESA-N	0	0	197.278	0.481	10	30		ACEERN
C#CCCCN1CCOC[C@@H]1C#C	839199877	582728134	/nfs/dbraw/zinc/72/81/34/582728134.db2.gz	ZUUIIEIWLLMRMH-NSHDSACASA-N	0	0	177.247	0.734	10	30		ACEERN
C#C[C@@H]1COCCN1CC[C@H](C)O	839197453	582728142	/nfs/dbraw/zinc/72/81/42/582728142.db2.gz	AFNICGJFJAUOBL-VHSXEESVSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@@H]1COCCN1CCC(=O)CC	839199580	582728146	/nfs/dbraw/zinc/72/81/46/582728146.db2.gz	OVBQOQFEUNOODW-SNVBAGLBSA-N	0	0	195.262	0.690	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](O)C(C)C	839199225	582728233	/nfs/dbraw/zinc/72/82/33/582728233.db2.gz	CKDQPDMMFFWLIU-WDEREUQCSA-N	0	0	197.278	0.337	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](O)C(C)C	839199222	582728240	/nfs/dbraw/zinc/72/82/40/582728240.db2.gz	CKDQPDMMFFWLIU-MNOVXSKESA-N	0	0	197.278	0.337	10	30		ACEERN
C#C[C@@H]1COCCN1CCC(C)(C)O	839197601	582728263	/nfs/dbraw/zinc/72/82/63/582728263.db2.gz	DMTLMUVQUAEMQZ-SNVBAGLBSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@@H]1COCCN1CC[C@@H](C)O	839197451	582728307	/nfs/dbraw/zinc/72/83/07/582728307.db2.gz	AFNICGJFJAUOBL-NXEZZACHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](O)C(C)C	839199223	582728334	/nfs/dbraw/zinc/72/83/34/582728334.db2.gz	CKDQPDMMFFWLIU-QWRGUYRKSA-N	0	0	197.278	0.337	10	30		ACEERN
C#C[C@H]1COCCN1CCF	839199738	582728397	/nfs/dbraw/zinc/72/83/97/582728397.db2.gz	PSYAUTQDGHGFLH-QMMMGPOBSA-N	0	0	157.188	0.290	10	30		ACEERN
C#C[C@H]1COCCN1CCC[C@H](C)O	839199361	582728398	/nfs/dbraw/zinc/72/83/98/582728398.db2.gz	IXLCTUHHLXTCDS-QWRGUYRKSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](O)CCC	839198648	582728480	/nfs/dbraw/zinc/72/84/80/582728480.db2.gz	SUEQUPZHIRJLIC-WDEREUQCSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@H]1COCCN1CC[C@H](C)O	839197452	582728494	/nfs/dbraw/zinc/72/84/94/582728494.db2.gz	AFNICGJFJAUOBL-UWVGGRQHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](C)OC	839199117	582728567	/nfs/dbraw/zinc/72/85/67/582728567.db2.gz	BFOVSFIYXNOTDK-ZJUUUORDSA-N	0	0	183.251	0.355	10	30		ACEERN
C#C[C@H]1COCCN1Cc1c[nH]cn1	839199270	582728572	/nfs/dbraw/zinc/72/85/72/582728572.db2.gz	DOAUVAIGPCNPRW-JTQLQIEISA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](O)CCC	839198644	582728608	/nfs/dbraw/zinc/72/86/08/582728608.db2.gz	SUEQUPZHIRJLIC-MNOVXSKESA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](O)C1CC1	839198433	582728635	/nfs/dbraw/zinc/72/86/35/582728635.db2.gz	ORHYMYIUXSBYJY-GHMZBOCLSA-N	0	0	195.262	0.091	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](O)C1CC1	839198439	582728656	/nfs/dbraw/zinc/72/86/56/582728656.db2.gz	ORHYMYIUXSBYJY-WDEREUQCSA-N	0	0	195.262	0.091	10	30		ACEERN
C#C[C@@H]1COCCN1CCC#CC	839199337	582728665	/nfs/dbraw/zinc/72/86/65/582728665.db2.gz	HHPWPIRHEVOSFV-LLVKDONJSA-N	0	0	177.247	0.734	10	30		ACEERN
C#C[C@@H]1COCCN1Cc1c[nH]cn1	839199271	582728674	/nfs/dbraw/zinc/72/86/74/582728674.db2.gz	DOAUVAIGPCNPRW-SNVBAGLBSA-N	0	0	191.234	0.244	10	30		ACEERN
C#C[C@H]1COCCN1CC[C@@H](C)O	839197454	582728686	/nfs/dbraw/zinc/72/86/86/582728686.db2.gz	AFNICGJFJAUOBL-ZJUUUORDSA-N	0	0	183.251	0.091	10	30		ACEERN
C#C[C@H]1COCCN1CCC(C)(C)O	839197600	582728724	/nfs/dbraw/zinc/72/87/24/582728724.db2.gz	DMTLMUVQUAEMQZ-JTQLQIEISA-N	0	0	197.278	0.481	10	30		ACEERN
C#CCNC(=O)Nc1cc(CC)on1	740463642	582728793	/nfs/dbraw/zinc/72/87/93/582728793.db2.gz	QDRWIABPMONTNP-UHFFFAOYSA-N	0	0	193.206	0.992	10	30		ACEERN
C#C[C@H]1COCCN1CCCF	839197723	582728802	/nfs/dbraw/zinc/72/88/02/582728802.db2.gz	HYCNTDIHDVQZMW-VIFPVBQESA-N	0	0	171.215	0.680	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](O)C(C)C	839199221	582728825	/nfs/dbraw/zinc/72/88/25/582728825.db2.gz	CKDQPDMMFFWLIU-GHMZBOCLSA-N	0	0	197.278	0.337	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](O)C1CC1	839198435	582728849	/nfs/dbraw/zinc/72/88/49/582728849.db2.gz	ORHYMYIUXSBYJY-MNOVXSKESA-N	0	0	195.262	0.091	10	30		ACEERN
C#C[C@@H]1COCCN1CC1(C#N)CC1	839199770	582728859	/nfs/dbraw/zinc/72/88/59/582728859.db2.gz	SYQPDBDZOLVBJV-SNVBAGLBSA-N	0	0	190.246	0.624	10	30		ACEERN
C#C[C@H]1COCCN1CCC#CC	839199338	582728860	/nfs/dbraw/zinc/72/88/60/582728860.db2.gz	HHPWPIRHEVOSFV-NSHDSACASA-N	0	0	177.247	0.734	10	30		ACEERN
C#CCCN1CCOC[C@@H]1C#C	839199811	582728884	/nfs/dbraw/zinc/72/88/84/582728884.db2.gz	WVSYPLOCJVNMNG-JTQLQIEISA-N	0	0	163.220	0.344	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](C)OC	839199113	582728889	/nfs/dbraw/zinc/72/88/89/582728889.db2.gz	BFOVSFIYXNOTDK-VHSXEESVSA-N	0	0	183.251	0.355	10	30		ACEERN
C#C[C@H]1COCCN1CCC(=O)CC	839199577	582728901	/nfs/dbraw/zinc/72/89/01/582728901.db2.gz	OVBQOQFEUNOODW-JTQLQIEISA-N	0	0	195.262	0.690	10	30		ACEERN
C#C[C@@H]1COCCN1CCC[C@H](C)O	839199362	582728904	/nfs/dbraw/zinc/72/89/04/582728904.db2.gz	IXLCTUHHLXTCDS-WDEREUQCSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](C)OC	839199100	582728918	/nfs/dbraw/zinc/72/89/18/582728918.db2.gz	BFOVSFIYXNOTDK-NXEZZACHSA-N	0	0	183.251	0.355	10	30		ACEERN
C#C[C@@H]1COCCN1CCC[C@@H](C)O	839199359	582728933	/nfs/dbraw/zinc/72/89/33/582728933.db2.gz	IXLCTUHHLXTCDS-GHMZBOCLSA-N	0	0	197.278	0.481	10	30		ACEERN
C#C[C@H]1COCCN1CCOCC=C	839198932	582728941	/nfs/dbraw/zinc/72/89/41/582728941.db2.gz	XZJUWYWGACBAEY-NSHDSACASA-N	0	0	195.262	0.523	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](O)CCC	839198646	582728950	/nfs/dbraw/zinc/72/89/50/582728950.db2.gz	SUEQUPZHIRJLIC-QWRGUYRKSA-N	0	0	197.278	0.481	10	30		ACEERN
C#CCN(CC#C)Cc1ccnc(N)c1	839500150	582729121	/nfs/dbraw/zinc/72/91/21/582729121.db2.gz	BNDFWNCKVDNTSU-UHFFFAOYSA-N	0	0	199.257	0.732	10	30		ACEERN
CCC1(C(=O)N(C)[C@H](C)C#N)COC1	839365176	582729183	/nfs/dbraw/zinc/72/91/83/582729183.db2.gz	AYDHHMWDZYBFKT-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN(CC#C)[C@H](C)C(=O)N(C)C	839500229	582729255	/nfs/dbraw/zinc/72/92/55/582729255.db2.gz	DELKCZABBIWGRI-SNVBAGLBSA-N	0	0	192.262	0.032	10	30		ACEERN
C#C[C@H](C)NC(=O)C1=CCC1	839450220	582729295	/nfs/dbraw/zinc/72/92/95/582729295.db2.gz	WVYKUDSSNPKBOH-ZETCQYMHSA-N	0	0	149.193	0.845	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C1=CCC1	839453225	582729323	/nfs/dbraw/zinc/72/93/23/582729323.db2.gz	VXXKMXZEEAPDNU-SNVBAGLBSA-N	0	0	191.230	0.567	10	30		ACEERN
C#CCN(CC#C)Cc1cccnc1N	839500840	582729327	/nfs/dbraw/zinc/72/93/27/582729327.db2.gz	QUZZILAVCJMSGE-UHFFFAOYSA-N	0	0	199.257	0.732	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C1=CCC1	839453223	582729522	/nfs/dbraw/zinc/72/95/22/582729522.db2.gz	VXXKMXZEEAPDNU-JTQLQIEISA-N	0	0	191.230	0.567	10	30		ACEERN
C#CCN(CC#C)[C@@H](C)C(=O)N(C)C	839500228	582729585	/nfs/dbraw/zinc/72/95/85/582729585.db2.gz	DELKCZABBIWGRI-JTQLQIEISA-N	0	0	192.262	0.032	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1=CCC1	839450217	582729599	/nfs/dbraw/zinc/72/95/99/582729599.db2.gz	WVYKUDSSNPKBOH-SSDOTTSWSA-N	0	0	149.193	0.845	10	30		ACEERN
CCC1(C(=O)N(C)[C@@H](C)C#N)COC1	839365179	582729628	/nfs/dbraw/zinc/72/96/28/582729628.db2.gz	AYDHHMWDZYBFKT-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCNC(=O)CC(C)(C)COC	839463645	582729822	/nfs/dbraw/zinc/72/98/22/582729822.db2.gz	BGBUYPZGWMEHDU-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
C#CCN(CC#C)[C@@H](CO)C(=C)C	839501098	582730125	/nfs/dbraw/zinc/73/01/25/582730125.db2.gz	UOPDPLHOPPISKO-NSHDSACASA-N	0	0	177.247	0.492	10	30		ACEERN
C=CCCON=C(N)Cn1cccn1	740872576	582730193	/nfs/dbraw/zinc/73/01/93/582730193.db2.gz	UQNKRPFQZUDYPH-UHFFFAOYSA-N	0	0	194.238	0.958	10	30		ACEERN
C#CCN(CC#C)[C@H](CO)C(=C)C	839501097	582730297	/nfs/dbraw/zinc/73/02/97/582730297.db2.gz	UOPDPLHOPPISKO-LLVKDONJSA-N	0	0	177.247	0.492	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnn(C)c1C	741153402	582731144	/nfs/dbraw/zinc/73/11/44/582731144.db2.gz	RWUSLBMQILLXMW-ZETCQYMHSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnn(C)c1C	741153401	582731334	/nfs/dbraw/zinc/73/13/34/582731334.db2.gz	RWUSLBMQILLXMW-SSDOTTSWSA-N	0	0	192.218	0.907	10	30		ACEERN
C=CCN1CCO[C@H](C(=O)OCC)C1	741244523	582731462	/nfs/dbraw/zinc/73/14/62/582731462.db2.gz	BFLYIMPZFSSHFZ-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C#CCOC(=O)/C=C/c1cnccn1	740964028	582731531	/nfs/dbraw/zinc/73/15/31/582731531.db2.gz	QFEOQRYTVIDCRE-ONEGZZNKSA-N	0	0	188.186	0.666	10	30		ACEERN
CCN1CCCC[C@H]1C(=O)OCC#N	741147404	582731596	/nfs/dbraw/zinc/73/15/96/582731596.db2.gz	BPESXYBPELFLBP-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C=CCNC(=O)N[C@H](CCO)C1CC1	741402980	582731722	/nfs/dbraw/zinc/73/17/22/582731722.db2.gz	HIPJILNQFDFRBT-SECBINFHSA-N	0	0	198.266	0.633	10	30		ACEERN
CCN1CCCC[C@@H]1C(=O)OCC#N	741147402	582731869	/nfs/dbraw/zinc/73/18/69/582731869.db2.gz	BPESXYBPELFLBP-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C=CCN1CCO[C@@H](C(=O)OCC)C1	741244521	582732191	/nfs/dbraw/zinc/73/21/91/582732191.db2.gz	BFLYIMPZFSSHFZ-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
CC#CCCCC(=O)Nc1cn[nH]n1	788158761	582732858	/nfs/dbraw/zinc/73/28/58/582732858.db2.gz	PSFCTALOEOAOGW-UHFFFAOYSA-N	0	0	192.222	0.937	10	30		ACEERN
C#CCN(CC#CC)C(=O)CCOC	742000237	582733358	/nfs/dbraw/zinc/73/33/58/582733358.db2.gz	GMKPGSKEFPKHGC-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
N#CCN(CC#N)C(=O)/C=C\C1CC1	742605459	582735274	/nfs/dbraw/zinc/73/52/74/582735274.db2.gz	TVVGGEIVQVCQPP-ARJAWSKDSA-N	0	0	189.218	0.828	10	30		ACEERN
N#CCN(CC#N)C(=O)/C=C/C1CC1	742605460	582735592	/nfs/dbraw/zinc/73/55/92/582735592.db2.gz	TVVGGEIVQVCQPP-ONEGZZNKSA-N	0	0	189.218	0.828	10	30		ACEERN
C#CCN(CC#CC)C(=O)NCC=C	742710855	582735853	/nfs/dbraw/zinc/73/58/53/582735853.db2.gz	IBCGIDHANYJWAJ-UHFFFAOYSA-N	0	0	190.246	0.841	10	30		ACEERN
C#CCNC(=O)NC[C@H]1CCC[C@@H]1O	742711475	582735908	/nfs/dbraw/zinc/73/59/08/582735908.db2.gz	HJCFEIDEANGIRM-BDAKNGLRSA-N	0	0	196.250	0.080	10	30		ACEERN
C#CCNC(=O)NC[C@@H]1CCC[C@H]1O	742711476	582735910	/nfs/dbraw/zinc/73/59/10/582735910.db2.gz	HJCFEIDEANGIRM-DTWKUNHWSA-N	0	0	196.250	0.080	10	30		ACEERN
N#CCOC(=O)CCCn1cccn1	743235475	582736813	/nfs/dbraw/zinc/73/68/13/582736813.db2.gz	CNTSQURQPUPDPP-UHFFFAOYSA-N	0	0	193.206	0.730	10	30		ACEERN
Cn1nccc1C(=O)OCCCC#N	743223832	582737278	/nfs/dbraw/zinc/73/72/78/582737278.db2.gz	FLJUYNIQSGNALQ-UHFFFAOYSA-N	0	0	193.206	0.881	10	30		ACEERN
C#CCCCNC(=O)c1nccn1C	743814332	582738326	/nfs/dbraw/zinc/73/83/26/582738326.db2.gz	CZYZUMOVANFFIG-UHFFFAOYSA-N	0	0	191.234	0.563	10	30		ACEERN
C#CCN(CC#CC)CCOCC	743852201	582738371	/nfs/dbraw/zinc/73/83/71/582738371.db2.gz	DEILHHONSVGXIT-UHFFFAOYSA-N	0	0	179.263	0.981	10	30		ACEERN
C#CCCNC(=O)NCC(C)(C)OC	743673749	582738449	/nfs/dbraw/zinc/73/84/49/582738449.db2.gz	PZEXASUKJTVNSM-UHFFFAOYSA-N	0	0	198.266	0.734	10	30		ACEERN
CCON=Cc1cnn(CCOC)c1	743433843	582738503	/nfs/dbraw/zinc/73/85/03/582738503.db2.gz	FHBRPKSUFFBVEQ-UHFFFAOYSA-N	0	0	197.238	0.900	10	30		ACEERN
C#CCOC(=O)CCCC(=O)NCC	744040921	582738952	/nfs/dbraw/zinc/73/89/52/582738952.db2.gz	VKTDSRSCRWROPZ-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
CCC[C@H](C)C(=O)[C@@H](C#N)C(=O)NC	744035242	582738999	/nfs/dbraw/zinc/73/89/99/582738999.db2.gz	LSCFYHWEQPFTPQ-JGVFFNPUSA-N	0	0	196.250	0.877	10	30		ACEERN
CCC[C@@H](C)C(=O)[C@@H](C#N)C(=O)NC	744035227	582739067	/nfs/dbraw/zinc/73/90/67/582739067.db2.gz	LSCFYHWEQPFTPQ-HTQZYQBOSA-N	0	0	196.250	0.877	10	30		ACEERN
CNC(=O)C(C#N)=C(O)C=CC1CC1	744034661	582739170	/nfs/dbraw/zinc/73/91/70/582739170.db2.gz	DUIJRKGMZDMWQS-PULIVWKDSA-N	0	0	192.218	0.407	10	30		ACEERN
CCC[C@H](C)C(=O)[C@H](C#N)C(=O)NC	744035244	582739356	/nfs/dbraw/zinc/73/93/56/582739356.db2.gz	LSCFYHWEQPFTPQ-YUMQZZPRSA-N	0	0	196.250	0.877	10	30		ACEERN
CNC(=O)C(C#N)=C(O)C=CC1CC1	744034658	582739360	/nfs/dbraw/zinc/73/93/60/582739360.db2.gz	DUIJRKGMZDMWQS-LGYSABEFSA-N	0	0	192.218	0.407	10	30		ACEERN
C=CCCOC(=O)c1nnn(C)c1C	744048796	582739462	/nfs/dbraw/zinc/73/94/62/582739462.db2.gz	BOKYVRKXMUBFJG-UHFFFAOYSA-N	0	0	195.222	0.856	10	30		ACEERN
CNC(=O)C(C#N)=C(O)C=CC1CC1	744034664	582739482	/nfs/dbraw/zinc/73/94/82/582739482.db2.gz	DUIJRKGMZDMWQS-ZJELKQJVSA-N	0	0	192.218	0.407	10	30		ACEERN
CNC(=O)C(C#N)=C(O)C=CC1CC1	744034663	582739500	/nfs/dbraw/zinc/73/95/00/582739500.db2.gz	DUIJRKGMZDMWQS-WTSVBCDHSA-N	0	0	192.218	0.407	10	30		ACEERN
CCC[C@@H](C)C(=O)[C@H](C#N)C(=O)NC	744035243	582739637	/nfs/dbraw/zinc/73/96/37/582739637.db2.gz	LSCFYHWEQPFTPQ-SFYZADRCSA-N	0	0	196.250	0.877	10	30		ACEERN
C#CCCOC(=O)c1nnn(C)c1C	744048895	582739642	/nfs/dbraw/zinc/73/96/42/582739642.db2.gz	DWOGHTOJMSTHLM-UHFFFAOYSA-N	0	0	193.206	0.304	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)NC(=O)CC	744180858	582739968	/nfs/dbraw/zinc/73/99/68/582739968.db2.gz	CRCLFVMIECPMHW-HTQZYQBOSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cc(C)nn1C	744179411	582739973	/nfs/dbraw/zinc/73/99/73/582739973.db2.gz	CAOVXBGYUPLFER-QMMMGPOBSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)CNC(=O)CCC	744178147	582739987	/nfs/dbraw/zinc/73/99/87/582739987.db2.gz	LOIAKRMZXFKBPN-MRVPVSSYSA-N	0	0	197.234	0.468	10	30		ACEERN
C#C[C@H](C)OC(=O)c1nnn(C)c1C	744180693	582740085	/nfs/dbraw/zinc/74/00/85/582740085.db2.gz	URVSTVCPZVGAMH-LURJTMIESA-N	0	0	193.206	0.302	10	30		ACEERN
C#C[C@H](C)OC(=O)Cc1cnn(C)c1	744178748	582740185	/nfs/dbraw/zinc/74/01/85/582740185.db2.gz	JPKBZBSXKJJOAO-QMMMGPOBSA-N	0	0	192.218	0.528	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)NC(=O)CC	744180859	582740255	/nfs/dbraw/zinc/74/02/55/582740255.db2.gz	CRCLFVMIECPMHW-JGVFFNPUSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)NC(=O)CC	744180861	582740303	/nfs/dbraw/zinc/74/03/03/582740303.db2.gz	CRCLFVMIECPMHW-YUMQZZPRSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](C)OC(=O)CN(C)C(=O)OC	744180853	582740319	/nfs/dbraw/zinc/74/03/19/582740319.db2.gz	CNZOJVXIQBJVRR-ZETCQYMHSA-N	0	0	199.206	0.250	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCn1cccn1	744181939	582740370	/nfs/dbraw/zinc/74/03/70/582740370.db2.gz	AWZZTJIGCMLODM-SECBINFHSA-N	0	0	192.218	0.838	10	30		ACEERN
C#C[C@H](C)OC(=O)CNC(=O)CCC	744178148	582740428	/nfs/dbraw/zinc/74/04/28/582740428.db2.gz	LOIAKRMZXFKBPN-QMMMGPOBSA-N	0	0	197.234	0.468	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)NC(=O)CC	744180860	582740441	/nfs/dbraw/zinc/74/04/41/582740441.db2.gz	CRCLFVMIECPMHW-SFYZADRCSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](C)OC(=O)CCn1cccn1	744181940	582740460	/nfs/dbraw/zinc/74/04/60/582740460.db2.gz	AWZZTJIGCMLODM-VIFPVBQESA-N	0	0	192.218	0.838	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cn(C)nc1C	744180473	582740484	/nfs/dbraw/zinc/74/04/84/582740484.db2.gz	NQOSOMGERPHCTR-SSDOTTSWSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@H](C)OC(=O)CCNC(=O)OC	744179007	582740501	/nfs/dbraw/zinc/74/05/01/582740501.db2.gz	TYOKKYDWMFJDMN-ZETCQYMHSA-N	0	0	199.206	0.297	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCNC(=O)OC	744179006	582740530	/nfs/dbraw/zinc/74/05/30/582740530.db2.gz	TYOKKYDWMFJDMN-SSDOTTSWSA-N	0	0	199.206	0.297	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cc(C)nn1C	744179410	582740534	/nfs/dbraw/zinc/74/05/34/582740534.db2.gz	CAOVXBGYUPLFER-MRVPVSSYSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1nnn(C)c1C	744180694	582740538	/nfs/dbraw/zinc/74/05/38/582740538.db2.gz	URVSTVCPZVGAMH-ZCFIWIBFSA-N	0	0	193.206	0.302	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cn(C)nc1C	744180474	582740626	/nfs/dbraw/zinc/74/06/26/582740626.db2.gz	NQOSOMGERPHCTR-ZETCQYMHSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)CN(C)C(=O)OC	744180852	582740651	/nfs/dbraw/zinc/74/06/51/582740651.db2.gz	CNZOJVXIQBJVRR-SSDOTTSWSA-N	0	0	199.206	0.250	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cc1cnn(C)c1	744178747	582740661	/nfs/dbraw/zinc/74/06/61/582740661.db2.gz	JPKBZBSXKJJOAO-MRVPVSSYSA-N	0	0	192.218	0.528	10	30		ACEERN
C=C(C)CCOC(=O)CN(C)C(C)=O	744304383	582741395	/nfs/dbraw/zinc/74/13/95/582741395.db2.gz	UAMZUUWFPUCPIN-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
CC#CCOC(=O)c1cc(C)n(C)n1	744831307	582742035	/nfs/dbraw/zinc/74/20/35/582742035.db2.gz	PUEDPYUYJZCRJA-UHFFFAOYSA-N	0	0	192.218	0.909	10	30		ACEERN
CC#CCOC(=O)c1cnc(C)cn1	744484197	582742263	/nfs/dbraw/zinc/74/22/63/582742263.db2.gz	DQIQBPCCEXNPQJ-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
CC#CCOC(=O)[C@H]1C[C@H]1C(=O)OC	744940732	582742320	/nfs/dbraw/zinc/74/23/20/582742320.db2.gz	DTYPNBBJFVCRJY-SFYZADRCSA-N	0	0	196.202	0.362	10	30		ACEERN
CC#CCOC(=O)CNC(=O)CCC	744706630	582742323	/nfs/dbraw/zinc/74/23/23/582742323.db2.gz	CURQWWGOZYKQTH-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
CC#CCOC(=O)[C@H]1CC(=O)N(C)C1	744694654	582742707	/nfs/dbraw/zinc/74/27/07/582742707.db2.gz	CWXUYXVQTFCQPR-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
C=CCOCC(=O)OCc1ccon1	744967604	582742738	/nfs/dbraw/zinc/74/27/38/582742738.db2.gz	AZOQGCHPJPKKPM-UHFFFAOYSA-N	0	0	197.190	0.920	10	30		ACEERN
CC#CCOC(=O)CN1CCCC1=O	744620066	582742793	/nfs/dbraw/zinc/74/27/93/582742793.db2.gz	BGOPBFOIQGSIBD-UHFFFAOYSA-N	0	0	195.218	0.175	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CC(=O)N(C)C1	744694653	582742795	/nfs/dbraw/zinc/74/27/95/582742795.db2.gz	CWXUYXVQTFCQPR-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
CC#CCOC(=O)c1cc[n+]([O-])cc1	744463267	582742843	/nfs/dbraw/zinc/74/28/43/582742843.db2.gz	CVLQVAJEMNJYLM-UHFFFAOYSA-N	0	0	191.186	0.500	10	30		ACEERN
N#CCCCOC(=O)[C@H]1CCC[C@H]1O	745338019	582743042	/nfs/dbraw/zinc/74/30/42/582743042.db2.gz	WQNUKXMPXOWBMB-DTWKUNHWSA-N	0	0	197.234	0.994	10	30		ACEERN
N#CCCCOC(=O)[C@@H]1CCC[C@H]1O	745338022	582743372	/nfs/dbraw/zinc/74/33/72/582743372.db2.gz	WQNUKXMPXOWBMB-RKDXNWHRSA-N	0	0	197.234	0.994	10	30		ACEERN
C#CCNC(=O)N1C[C@@H]2CC[C@H](C1)O2	745305272	582743419	/nfs/dbraw/zinc/74/34/19/582743419.db2.gz	JTARULNJWPBDPQ-DTORHVGOSA-N	0	0	194.234	0.192	10	30		ACEERN
N#CCCCOC(=O)[C@@H]1CCC[C@@H]1O	745338017	582743438	/nfs/dbraw/zinc/74/34/38/582743438.db2.gz	WQNUKXMPXOWBMB-BDAKNGLRSA-N	0	0	197.234	0.994	10	30		ACEERN
N#CCCCOC(=O)[C@H]1CCC[C@@H]1O	745338020	582743704	/nfs/dbraw/zinc/74/37/04/582743704.db2.gz	WQNUKXMPXOWBMB-IUCAKERBSA-N	0	0	197.234	0.994	10	30		ACEERN
C#CCCCNC(=O)NCC[C@@H](C)O	745900093	582744380	/nfs/dbraw/zinc/74/43/80/582744380.db2.gz	XLBIXXVBZHIRPQ-SECBINFHSA-N	0	0	198.266	0.470	10	30		ACEERN
C#CCNC(=O)[C@@H](C)c1cccnc1	746100091	582744495	/nfs/dbraw/zinc/74/44/95/582744495.db2.gz	CMHHTNCHHUPNIJ-VIFPVBQESA-N	0	0	188.230	0.935	10	30		ACEERN
C#CCNC(=O)[C@H](C)c1cccnc1	746100090	582744645	/nfs/dbraw/zinc/74/46/45/582744645.db2.gz	CMHHTNCHHUPNIJ-SECBINFHSA-N	0	0	188.230	0.935	10	30		ACEERN
C#CCN(CC)C(=O)Cc1ccon1	746160206	582744788	/nfs/dbraw/zinc/74/47/88/582744788.db2.gz	XBQUZSYXHSEZJR-UHFFFAOYSA-N	0	0	192.218	0.699	10	30		ACEERN
C#CCCCNC(=O)Cc1ccon1	746313810	582745545	/nfs/dbraw/zinc/74/55/45/582745545.db2.gz	OAWIKMFVOWDLJU-UHFFFAOYSA-N	0	0	192.218	0.747	10	30		ACEERN
C=CC(=O)NCCC(=O)N[C@@H](C)C=C	746213023	582745968	/nfs/dbraw/zinc/74/59/68/582745968.db2.gz	QZBYMZKJCHSUEQ-QMMMGPOBSA-N	0	0	196.250	0.369	10	30		ACEERN
C#CCCNC(=O)CC1(O)CCCC1	746266129	582745897	/nfs/dbraw/zinc/74/58/97/582745897.db2.gz	SLERCUTXQIWVLZ-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C#CC(C)(C)NC(=O)Cc1ccon1	746257818	582745918	/nfs/dbraw/zinc/74/59/18/582745918.db2.gz	INGIJQHAEOGSDX-UHFFFAOYSA-N	0	0	192.218	0.745	10	30		ACEERN
C=CC(=O)NCCC(=O)N[C@H](C)C=C	746213019	582746058	/nfs/dbraw/zinc/74/60/58/582746058.db2.gz	QZBYMZKJCHSUEQ-MRVPVSSYSA-N	0	0	196.250	0.369	10	30		ACEERN
C#CCN(CC)Cc1nc(C)no1	746456633	582746219	/nfs/dbraw/zinc/74/62/19/582746219.db2.gz	CPCYUELWWSQHJP-UHFFFAOYSA-N	0	0	179.223	0.833	10	30		ACEERN
C#CCNC(=O)NCCOC(C)(C)C	746693147	582746718	/nfs/dbraw/zinc/74/67/18/582746718.db2.gz	DMOPRWHDYBSBAQ-UHFFFAOYSA-N	0	0	198.266	0.734	10	30		ACEERN
C=CCN(CC=C)CC(=O)N(C)OC	746505366	582747363	/nfs/dbraw/zinc/74/73/63/582747363.db2.gz	ISDHJVGTOJSEAA-UHFFFAOYSA-N	0	0	198.266	0.680	10	30		ACEERN
C#CCNC(=O)N(C)Cc1ccc[nH]1	747440635	582748893	/nfs/dbraw/zinc/74/88/93/582748893.db2.gz	MJDDARRQQMKYNV-UHFFFAOYSA-N	0	0	191.234	0.789	10	30		ACEERN
C#CCCNC(=O)NCc1ccon1	747498550	582749247	/nfs/dbraw/zinc/74/92/47/582749247.db2.gz	IMGTWRWBBCCJPJ-UHFFFAOYSA-N	0	0	193.206	0.497	10	30		ACEERN
C=CCCCC(=O)[C@@H](C#N)C(=O)NC	749026327	582753012	/nfs/dbraw/zinc/75/30/12/582753012.db2.gz	RAAWVXZMZYBEPB-MRVPVSSYSA-N	0	0	194.234	0.798	10	30		ACEERN
C=CCCCC(=O)NCc1cn[nH]n1	748416633	582753318	/nfs/dbraw/zinc/75/33/18/582753318.db2.gz	HSQUNHAHQZMONX-UHFFFAOYSA-N	0	0	194.238	0.777	10	30		ACEERN
C=CCCCC(=O)NC(C)(C)C(N)=O	748533469	582753120	/nfs/dbraw/zinc/75/31/20/582753120.db2.gz	UYYBOUZOEYCXCQ-UHFFFAOYSA-N	0	0	198.266	0.723	10	30		ACEERN
C=CCCCC(=O)N(C)CC(=O)OC	748518992	582753418	/nfs/dbraw/zinc/75/34/18/582753418.db2.gz	FVXBPSTVOBPSAH-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
CCN(CC#N)C/C=C(\C)C(=O)OC	748817450	582753444	/nfs/dbraw/zinc/75/34/44/582753444.db2.gz	XUSDTKMRBDBBFA-WEVVVXLNSA-N	0	0	196.250	0.951	10	30		ACEERN
CCN(CC#N)C/C=C(/C)C(=O)OC	748817446	582753792	/nfs/dbraw/zinc/75/37/92/582753792.db2.gz	XUSDTKMRBDBBFA-UITAMQMPSA-N	0	0	196.250	0.951	10	30		ACEERN
C=CCCCC(=O)[C@H](C#N)C(=O)NC	749026331	582753818	/nfs/dbraw/zinc/75/38/18/582753818.db2.gz	RAAWVXZMZYBEPB-QMMMGPOBSA-N	0	0	194.234	0.798	10	30		ACEERN
C=CCCCC(=O)NCCNC(N)=O	748543339	582753873	/nfs/dbraw/zinc/75/38/73/582753873.db2.gz	XKGKZKIMBYSWIN-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C#CCNC(=O)N(C)C[C@@H]1CCCO1	750324035	582755673	/nfs/dbraw/zinc/75/56/73/582755673.db2.gz	WEZKPVQYYSPLFK-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
Cn1ccc(C=NN2CCOCC2)c1	749853028	582755885	/nfs/dbraw/zinc/75/58/85/582755885.db2.gz	AOHCSSBWFNASFY-UHFFFAOYSA-N	0	0	193.250	0.691	10	30		ACEERN
C#CCCNC(=O)c1ccc(C=O)[nH]1	749997971	582755913	/nfs/dbraw/zinc/75/59/13/582755913.db2.gz	SYOVXLJHPIPTCF-UHFFFAOYSA-N	0	0	190.202	0.580	10	30		ACEERN
C#CCNC(=O)N(C)C[C@H]1CCCO1	750324034	582756513	/nfs/dbraw/zinc/75/65/13/582756513.db2.gz	WEZKPVQYYSPLFK-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
CC(=O)N1CCC[C@H]1C(=O)OCC#N	750413392	582757417	/nfs/dbraw/zinc/75/74/17/582757417.db2.gz	BYZFDFCEXFUNEH-QMMMGPOBSA-N	0	0	196.206	0.064	10	30		ACEERN
Cn1cc(OC(=O)C(C)(C)C#N)cn1	750557202	582758293	/nfs/dbraw/zinc/75/82/93/582758293.db2.gz	BDJJKMVIYNCAEX-UHFFFAOYSA-N	0	0	193.206	0.875	10	30		ACEERN
C#CCCNC(=O)CCOCC1CC1	751275280	582760743	/nfs/dbraw/zinc/76/07/43/582760743.db2.gz	KBYRBSZZACAMKO-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCNC(=O)c1cc(C#N)cn1C	751301568	582760884	/nfs/dbraw/zinc/76/08/84/582760884.db2.gz	LHHFIDLSWHLOTH-UHFFFAOYSA-N	0	0	187.202	0.260	10	30		ACEERN
CON(C)C(=O)c1cc(C#N)cn1C	751318889	582761787	/nfs/dbraw/zinc/76/17/87/582761787.db2.gz	YPYQWEDMDLWCDI-UHFFFAOYSA-N	0	0	193.206	0.530	10	30		ACEERN
CCONC(=O)c1cc(C#N)cn1C	751312467	582762388	/nfs/dbraw/zinc/76/23/88/582762388.db2.gz	GDXLNXFZLUVHOO-UHFFFAOYSA-N	0	0	193.206	0.578	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)OCC#N	751723749	582765119	/nfs/dbraw/zinc/76/51/19/582765119.db2.gz	DYGAZVBLZNKTDE-UHFFFAOYSA-N	0	0	189.174	0.577	10	30		ACEERN
C#CCCn1cnc2ncccc2c1=O	751768049	582765138	/nfs/dbraw/zinc/76/51/38/582765138.db2.gz	GTNPJBUNOAPZDH-UHFFFAOYSA-N	0	0	199.213	0.815	10	30		ACEERN
C#CCOC(=O)c1cc(C#N)cn1C	751723444	582765186	/nfs/dbraw/zinc/76/51/86/582765186.db2.gz	ACLYHAROYJTHMY-UHFFFAOYSA-N	0	0	188.186	0.687	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)OCCO	751731547	582765281	/nfs/dbraw/zinc/76/52/81/582765281.db2.gz	RFWDBKPOSUYONV-UHFFFAOYSA-N	0	0	194.190	0.046	10	30		ACEERN
CC1(C)C[C@H]1C(=O)N(CC#N)CC#N	751811889	582765468	/nfs/dbraw/zinc/76/54/68/582765468.db2.gz	YTBJFIJIMUFXQH-QMMMGPOBSA-N	0	0	191.234	0.908	10	30		ACEERN
C#CCCNC(=O)OC[C@@H]1CCCO1	805002872	582766218	/nfs/dbraw/zinc/76/62/18/582766218.db2.gz	DLYYGDSYKKAYKA-VIFPVBQESA-N	0	0	197.234	0.915	10	30		ACEERN
C#CCCNC(=O)c1ccc(C#N)[nH]1	751966425	582766570	/nfs/dbraw/zinc/76/65/70/582766570.db2.gz	VFGHTJXYWBYAKI-UHFFFAOYSA-N	0	0	187.202	0.639	10	30		ACEERN
C#CCCNC(=O)OC[C@H]1CCCO1	805002871	582766824	/nfs/dbraw/zinc/76/68/24/582766824.db2.gz	DLYYGDSYKKAYKA-SECBINFHSA-N	0	0	197.234	0.915	10	30		ACEERN
C#CCN(CC#C)CCOCCOC	752074451	582767381	/nfs/dbraw/zinc/76/73/81/582767381.db2.gz	BLLSJFMMHFIAJF-UHFFFAOYSA-N	0	0	195.262	0.218	10	30		ACEERN
C#CCN(CC#C)Cc1nnc(C)o1	752076617	582767397	/nfs/dbraw/zinc/76/73/97/582767397.db2.gz	KJMROXYTQAPMNX-UHFFFAOYSA-N	0	0	189.218	0.446	10	30		ACEERN
C#CCN(CC#C)C[C@@H](C#N)CCC#N	752076729	582767500	/nfs/dbraw/zinc/76/75/00/582767500.db2.gz	PLLGRHZAAIFBFX-GFCCVEGCSA-N	0	0	199.257	0.998	10	30		ACEERN
C#CCN(CC#C)C[C@H](C#N)CCC#N	752076762	582767621	/nfs/dbraw/zinc/76/76/21/582767621.db2.gz	PLLGRHZAAIFBFX-LBPRGKRZSA-N	0	0	199.257	0.998	10	30		ACEERN
C#CCN(CC#C)Cc1nc(C)no1	752076461	582767771	/nfs/dbraw/zinc/76/77/71/582767771.db2.gz	WKDTZUVZFAXYAO-UHFFFAOYSA-N	0	0	189.218	0.446	10	30		ACEERN
C#CCN(CC#C)Cc1cnc(C)cn1	752077064	582767866	/nfs/dbraw/zinc/76/78/66/582767866.db2.gz	ZHLNNIHKCOPNSU-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C#CCN(CC#C)CCn1cccn1	752074900	582767893	/nfs/dbraw/zinc/76/78/93/582767893.db2.gz	FILJHUIOGILZKV-UHFFFAOYSA-N	0	0	187.246	0.452	10	30		ACEERN
C#CCN(CC#C)Cc1cnn(C)c1	752076654	582767918	/nfs/dbraw/zinc/76/79/18/582767918.db2.gz	NPBMPXFYWQBMOK-UHFFFAOYSA-N	0	0	187.246	0.489	10	30		ACEERN
C#CCN(CC#C)CC(=O)NCCC	752074506	582767939	/nfs/dbraw/zinc/76/79/39/582767939.db2.gz	CYGCEECZOKZABO-UHFFFAOYSA-N	0	0	192.262	0.081	10	30		ACEERN
C#CCN(CC#C)Cc1noc(C)n1	752075034	582767953	/nfs/dbraw/zinc/76/79/53/582767953.db2.gz	JHVWPTIDQIPIKU-UHFFFAOYSA-N	0	0	189.218	0.446	10	30		ACEERN
C#CCN(CC#C)Cc1nccn1C	752076463	582767960	/nfs/dbraw/zinc/76/79/60/582767960.db2.gz	XEGVFNQMMIWEAF-UHFFFAOYSA-N	0	0	187.246	0.489	10	30		ACEERN
C#CCN(CC#C)CC(=O)N(C)CC	752076950	582767972	/nfs/dbraw/zinc/76/79/72/582767972.db2.gz	SEGZUBITBSHMSV-UHFFFAOYSA-N	0	0	192.262	0.033	10	30		ACEERN
C#CCN(CC#C)CCOCC1CC1	752076602	582767987	/nfs/dbraw/zinc/76/79/87/582767987.db2.gz	IYKNHHLVFLZCJI-UHFFFAOYSA-N	0	0	191.274	0.981	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cnccn1	752151813	582768389	/nfs/dbraw/zinc/76/83/89/582768389.db2.gz	OJRYLPGFSQYDOS-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C#CCN(CC#C)C(=O)CCCOC	752150753	582768408	/nfs/dbraw/zinc/76/84/08/582768408.db2.gz	LYIROJITBKZJII-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cc[nH]c1	752151752	582768464	/nfs/dbraw/zinc/76/84/64/582768464.db2.gz	DWRZSKFBMAWRBK-UHFFFAOYSA-N	0	0	186.214	0.723	10	30		ACEERN
C#CCN(CC#C)C(=O)C[C@H](C)OC	752153893	582768478	/nfs/dbraw/zinc/76/84/78/582768478.db2.gz	ODCCYUMGWSXVPX-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)C[C@@H](C)OC	752153894	582768542	/nfs/dbraw/zinc/76/85/42/582768542.db2.gz	ODCCYUMGWSXVPX-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccoc1	752150283	582768564	/nfs/dbraw/zinc/76/85/64/582768564.db2.gz	HWEBCONXGRIUDE-UHFFFAOYSA-N	0	0	187.198	0.988	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ncccn1	752150299	582768592	/nfs/dbraw/zinc/76/85/92/582768592.db2.gz	JSPFTLCKJZXNFO-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C)OCC	752150252	582768629	/nfs/dbraw/zinc/76/86/29/582768629.db2.gz	CVGRLMPLZFHNIA-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cocn1	752149938	582768631	/nfs/dbraw/zinc/76/86/31/582768631.db2.gz	CDKOVKPZBRUSHU-UHFFFAOYSA-N	0	0	188.186	0.383	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccncc1	752150101	582768642	/nfs/dbraw/zinc/76/86/42/582768642.db2.gz	KCOJISHBXGJWFM-UHFFFAOYSA-N	0	0	198.225	0.790	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](CC)OC	752151848	582768647	/nfs/dbraw/zinc/76/86/47/582768647.db2.gz	XCMTUFVHQHPLTH-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccccn1	752150637	582768661	/nfs/dbraw/zinc/76/86/61/582768661.db2.gz	HTNHDKUBJULOPD-UHFFFAOYSA-N	0	0	198.225	0.790	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1CCCO1	752153970	582768707	/nfs/dbraw/zinc/76/87/07/582768707.db2.gz	VXLXCBDXYDRPDY-JTQLQIEISA-N	0	0	191.230	0.260	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cccnc1	752153847	582768726	/nfs/dbraw/zinc/76/87/26/582768726.db2.gz	KQIPHABYVVDSIR-UHFFFAOYSA-N	0	0	198.225	0.790	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1CCOC1	752152693	582768798	/nfs/dbraw/zinc/76/87/98/582768798.db2.gz	NKYMDURDRKBVHH-SNVBAGLBSA-N	0	0	191.230	0.118	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccon1	752152798	582768821	/nfs/dbraw/zinc/76/88/21/582768821.db2.gz	RIBKPVDVYPPMIT-UHFFFAOYSA-N	0	0	188.186	0.383	10	30		ACEERN
C#CCN(CC#C)Cc1nonc1C	752302119	582768826	/nfs/dbraw/zinc/76/88/26/582768826.db2.gz	BCUILAQUOYUTNZ-UHFFFAOYSA-N	0	0	189.218	0.446	10	30		ACEERN
C#CCN(CC#C)C(=O)C1=COCC1	752151799	582768852	/nfs/dbraw/zinc/76/88/52/582768852.db2.gz	NGXPRCFJSXZYIS-UHFFFAOYSA-N	0	0	189.214	0.386	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1CCOC1	752152690	582768855	/nfs/dbraw/zinc/76/88/55/582768855.db2.gz	NKYMDURDRKBVHH-JTQLQIEISA-N	0	0	191.230	0.118	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccc[nH]1	752150278	582768856	/nfs/dbraw/zinc/76/88/56/582768856.db2.gz	QMRVVCZJAAWYDI-UHFFFAOYSA-N	0	0	186.214	0.723	10	30		ACEERN
C#CCN(CC#C)C(=O)c1c[nH]cn1	752150566	582768954	/nfs/dbraw/zinc/76/89/54/582768954.db2.gz	DFOOSMMNUUAALF-UHFFFAOYSA-N	0	0	187.202	0.118	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](CC)OC	752151849	582768962	/nfs/dbraw/zinc/76/89/62/582768962.db2.gz	XCMTUFVHQHPLTH-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)COCC=C	752149933	582769003	/nfs/dbraw/zinc/76/90/03/582769003.db2.gz	BLDKEQRNNNGGOM-UHFFFAOYSA-N	0	0	191.230	0.284	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccn[nH]1	752150610	582769006	/nfs/dbraw/zinc/76/90/06/582769006.db2.gz	GVGJCAVDHZXAIU-UHFFFAOYSA-N	0	0	187.202	0.118	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1CCCO1	752153981	582769100	/nfs/dbraw/zinc/76/91/00/582769100.db2.gz	VXLXCBDXYDRPDY-SNVBAGLBSA-N	0	0	191.230	0.260	10	30		ACEERN
C#CCN(CC#C)C(=O)COC(C)C	752150434	582769230	/nfs/dbraw/zinc/76/92/30/582769230.db2.gz	ZZLXACLLLPNVKW-UHFFFAOYSA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C)OCC	752150251	582769261	/nfs/dbraw/zinc/76/92/61/582769261.db2.gz	CVGRLMPLZFHNIA-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCOC(=O)c1cccc(OC)n1	752167350	582769358	/nfs/dbraw/zinc/76/93/58/582769358.db2.gz	BSFRCWCBXRLSRX-UHFFFAOYSA-N	0	0	191.186	0.880	10	30		ACEERN
C#CCN(CC#C)C(=O)CCOCC	752150420	582769490	/nfs/dbraw/zinc/76/94/90/582769490.db2.gz	XKODWVPHELRMBX-UHFFFAOYSA-N	0	0	193.246	0.508	10	30		ACEERN
C=CCOCC(=O)N1CC[C@@H](OC)C1	752473183	582769952	/nfs/dbraw/zinc/76/99/52/582769952.db2.gz	AOJJUGAVNBMMEJ-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C#CC(=O)N1CC[C@](CO)(CCC)C1	752865126	582770626	/nfs/dbraw/zinc/77/06/26/582770626.db2.gz	GRCLFSDMUCCTMC-LLVKDONJSA-N	0	0	195.262	0.631	10	30		ACEERN
C#CC(=O)N1CC[C@@](CO)(CCC)C1	752865129	582770998	/nfs/dbraw/zinc/77/09/98/582770998.db2.gz	GRCLFSDMUCCTMC-NSHDSACASA-N	0	0	195.262	0.631	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1nccn1C	752989943	582772056	/nfs/dbraw/zinc/77/20/56/582772056.db2.gz	GXNMTWPLZPNEFO-QMMMGPOBSA-N	0	0	191.234	0.562	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1nccn1C	752989942	582772169	/nfs/dbraw/zinc/77/21/69/582772169.db2.gz	GXNMTWPLZPNEFO-MRVPVSSYSA-N	0	0	191.234	0.562	10	30		ACEERN
Cc1nnccc1C(=O)O[C@@H](C)C#N	753523070	582773302	/nfs/dbraw/zinc/77/33/02/582773302.db2.gz	CAJSDJIRIWIQRR-LURJTMIESA-N	0	0	191.190	0.854	10	30		ACEERN
C#CCCOC(=O)c1ccnnc1C	753540124	582773415	/nfs/dbraw/zinc/77/34/15/582773415.db2.gz	CAOKGFLKTOPGLQ-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
Cc1ccc(C(=O)N(C)CC#N)nc1	753530959	582773781	/nfs/dbraw/zinc/77/37/81/582773781.db2.gz	BZXNGKXEDOLIRD-UHFFFAOYSA-N	0	0	189.218	0.986	10	30		ACEERN
Cc1nnccc1C(=O)O[C@H](C)C#N	753523073	582773800	/nfs/dbraw/zinc/77/38/00/582773800.db2.gz	CAJSDJIRIWIQRR-ZCFIWIBFSA-N	0	0	191.190	0.854	10	30		ACEERN
C#CCCNC(=O)c1coc(CC)n1	753701826	582774821	/nfs/dbraw/zinc/77/48/21/582774821.db2.gz	HSBDVZMCZCQNLC-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
Cc1cc(C)n(CC(=O)OCC#N)n1	753922221	582777328	/nfs/dbraw/zinc/77/73/28/582777328.db2.gz	XUIWOOYWILOPHG-UHFFFAOYSA-N	0	0	193.206	0.567	10	30		ACEERN
C#CC(=O)Nc1nnc2ccccn12	753962185	582777521	/nfs/dbraw/zinc/77/75/21/582777521.db2.gz	BRPCGHQTTJYVID-UHFFFAOYSA-N	0	0	186.174	0.301	10	30		ACEERN
C#CC(=O)NCC#Cc1ccccc1	753906541	582777773	/nfs/dbraw/zinc/77/77/73/582777773.db2.gz	DLYDORKFRIEXCO-UHFFFAOYSA-N	0	0	183.210	0.788	10	30		ACEERN
C#CC(=O)Nc1ccn(CCOC)n1	753998090	582778082	/nfs/dbraw/zinc/77/80/82/582778082.db2.gz	FNDGERXRCHCYEM-UHFFFAOYSA-N	0	0	193.206	0.101	10	30		ACEERN
C#CC(=O)NCc1cccc(OC)n1	753987746	582778307	/nfs/dbraw/zinc/77/83/07/582778307.db2.gz	UFFGVHQMECZDJZ-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
C#CC(=O)N[C@@H](C)Cc1cc(C)n[nH]1	754086463	582779190	/nfs/dbraw/zinc/77/91/90/582779190.db2.gz	YYAABHZLNAQLRH-ZETCQYMHSA-N	0	0	191.234	0.399	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H]2OCC[C@H]12	754074743	582779502	/nfs/dbraw/zinc/77/95/02/582779502.db2.gz	FHPKJCPOPGRSPG-OPRDCNLKSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1CC(=O)OC	754086281	582779514	/nfs/dbraw/zinc/77/95/14/582779514.db2.gz	FXNQKKGVABKBOB-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CC(=O)NCC(C)(C)[C@@H](O)C(C)C	754136745	582779569	/nfs/dbraw/zinc/77/95/69/582779569.db2.gz	GCNZQNYWDDTKCS-JTQLQIEISA-N	0	0	197.278	0.779	10	30		ACEERN
C#CC(=O)N(C)CCCn1ccnc1	754079429	582779581	/nfs/dbraw/zinc/77/95/81/582779581.db2.gz	IEFQWYRTWCPSDC-UHFFFAOYSA-N	0	0	191.234	0.365	10	30		ACEERN
C#CC(=O)N1CCC[C@H]1CC(=O)OC	754086283	582779643	/nfs/dbraw/zinc/77/96/43/582779643.db2.gz	FXNQKKGVABKBOB-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CC(=O)N1CCOC2(CCCC2)C1	754078793	582779646	/nfs/dbraw/zinc/77/96/46/582779646.db2.gz	ACMBCARNQQAHPC-UHFFFAOYSA-N	0	0	193.246	0.791	10	30		ACEERN
C#CC(=O)NCC1CCC(OC)CC1	754066275	582779650	/nfs/dbraw/zinc/77/96/50/582779650.db2.gz	BNWSFTSBEOBXOJ-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)N1CC[C@@H]([C@@H]2CCOC2)C1	754091233	582779660	/nfs/dbraw/zinc/77/96/60/582779660.db2.gz	GSIJBHNGRPHSHY-NXEZZACHSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N1CCC[C@H]2COCC[C@H]21	754072187	582779665	/nfs/dbraw/zinc/77/96/65/582779665.db2.gz	XMYNPZJTISOHNH-VHSXEESVSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N1CC[C@@H]([C@H]2CCOC2)C1	754091237	582779682	/nfs/dbraw/zinc/77/96/82/582779682.db2.gz	GSIJBHNGRPHSHY-ZJUUUORDSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N1CC[C@H]([C@@H]2CCOC2)C1	754091236	582779686	/nfs/dbraw/zinc/77/96/86/582779686.db2.gz	GSIJBHNGRPHSHY-VHSXEESVSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N[C@H](C)Cc1cc(C)n[nH]1	754086456	582779692	/nfs/dbraw/zinc/77/96/92/582779692.db2.gz	YYAABHZLNAQLRH-SSDOTTSWSA-N	0	0	191.234	0.399	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H]2OCC[C@@H]12	754074742	582779799	/nfs/dbraw/zinc/77/97/99/582779799.db2.gz	FHPKJCPOPGRSPG-IVZWLZJFSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)NCC(C)(C)[C@H](O)C(C)C	754136746	582779835	/nfs/dbraw/zinc/77/98/35/582779835.db2.gz	GCNZQNYWDDTKCS-SNVBAGLBSA-N	0	0	197.278	0.779	10	30		ACEERN
C#CC(=O)NCCc1ccccc1O	754086392	582779845	/nfs/dbraw/zinc/77/98/45/582779845.db2.gz	YBRVCTXZCFWHEK-UHFFFAOYSA-N	0	0	189.214	0.684	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21	754074741	582779882	/nfs/dbraw/zinc/77/98/82/582779882.db2.gz	FHPKJCPOPGRSPG-BBBLOLIVSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]2COCC[C@H]21	754072180	582779938	/nfs/dbraw/zinc/77/99/38/582779938.db2.gz	XMYNPZJTISOHNH-NXEZZACHSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N1CC[C@H]([C@H]2CCOC2)C1	754091234	582779951	/nfs/dbraw/zinc/77/99/51/582779951.db2.gz	GSIJBHNGRPHSHY-UWVGGRQHSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H]2OCC[C@H]21	754074739	582780042	/nfs/dbraw/zinc/78/00/42/582780042.db2.gz	FHPKJCPOPGRSPG-AEJSXWLSSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)Nc1ccnn1CC1CC1	754082160	582780079	/nfs/dbraw/zinc/78/00/79/582780079.db2.gz	FXMVAUGPFRSPPE-UHFFFAOYSA-N	0	0	189.218	0.865	10	30		ACEERN
C#CC(=O)N(C)CCC1CCOCC1	754068168	582780083	/nfs/dbraw/zinc/78/00/83/582780083.db2.gz	DDSYGTWNDHJLPX-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC(=O)N1CCC[C@H]2COCC[C@@H]21	754072186	582780112	/nfs/dbraw/zinc/78/01/12/582780112.db2.gz	XMYNPZJTISOHNH-UWVGGRQHSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCNC(=O)c1cc(C)nc(C)n1	754348613	582780274	/nfs/dbraw/zinc/78/02/74/582780274.db2.gz	SCPGCUICFABWBF-UHFFFAOYSA-N	0	0	189.218	0.456	10	30		ACEERN
COCC(=NN1CCOCC1)C1CC1	754253363	582780572	/nfs/dbraw/zinc/78/05/72/582780572.db2.gz	DJTGOBGPBAWCEB-UHFFFAOYSA-N	0	0	198.266	0.731	10	30		ACEERN
C#CCCNC(=O)NCCOC(C)C	754204374	582780790	/nfs/dbraw/zinc/78/07/90/582780790.db2.gz	OYZPDLKZFBNRJK-UHFFFAOYSA-N	0	0	198.266	0.734	10	30		ACEERN
C#C[C@@H](CC)NC(=O)Cc1ccon1	754680119	582782746	/nfs/dbraw/zinc/78/27/46/582782746.db2.gz	NGARZWVHLVLLKF-QMMMGPOBSA-N	0	0	192.218	0.745	10	30		ACEERN
CC1(CNC(=O)CC#N)OCCCO1	754722599	582783171	/nfs/dbraw/zinc/78/31/71/582783171.db2.gz	DPQRDROWVNHBBO-UHFFFAOYSA-N	0	0	198.222	0.169	10	30		ACEERN
C#C[C@H](CC)NC(=O)Cc1ccon1	754680118	582783192	/nfs/dbraw/zinc/78/31/92/582783192.db2.gz	NGARZWVHLVLLKF-MRVPVSSYSA-N	0	0	192.218	0.745	10	30		ACEERN
C#CCOC(=O)/C=C/c1ccncn1	754933450	582783974	/nfs/dbraw/zinc/78/39/74/582783974.db2.gz	CLGCRNIJXYMUDE-ONEGZZNKSA-N	0	0	188.186	0.666	10	30		ACEERN
N#CCOC(=O)/C=C\c1ccncn1	754928212	582784159	/nfs/dbraw/zinc/78/41/59/582784159.db2.gz	WRLAQBPCHDQKMU-UPHRSURJSA-N	0	0	189.174	0.557	10	30		ACEERN
C#CCOC(=O)/C=C\c1ccncn1	754933441	582784447	/nfs/dbraw/zinc/78/44/47/582784447.db2.gz	CLGCRNIJXYMUDE-ARJAWSKDSA-N	0	0	188.186	0.666	10	30		ACEERN
N#CCOC(=O)/C=C/c1ccncn1	754928203	582784451	/nfs/dbraw/zinc/78/44/51/582784451.db2.gz	WRLAQBPCHDQKMU-OWOJBTEDSA-N	0	0	189.174	0.557	10	30		ACEERN
C#CCCNC(=O)C1(O)CCCCC1	755008736	582784478	/nfs/dbraw/zinc/78/44/78/582784478.db2.gz	OTIYSTNDKBXACH-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
N#CCN(CC#N)C(=O)C=C1CCC1	755272874	582785202	/nfs/dbraw/zinc/78/52/02/582785202.db2.gz	CANAEXORQOYDNV-UHFFFAOYSA-N	0	0	189.218	0.972	10	30		ACEERN
Cc1cc(C(=O)OCC#N)nc(C)n1	755164615	582785438	/nfs/dbraw/zinc/78/54/38/582785438.db2.gz	YHIZSOLFVTZJNV-UHFFFAOYSA-N	0	0	191.190	0.774	10	30		ACEERN
CCN(CC#N)C(=O)C1(CC)COC1	755254990	582785804	/nfs/dbraw/zinc/78/58/04/582785804.db2.gz	FFXVALPPJDFZDC-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C#CCOC(=O)c1cc(C)nc(C)n1	755164514	582785856	/nfs/dbraw/zinc/78/58/56/582785856.db2.gz	SRJOZIFWLJIREN-UHFFFAOYSA-N	0	0	190.202	0.883	10	30		ACEERN
C#CCNC(=O)[C@@H](C)C1CCOCC1	755425612	582786709	/nfs/dbraw/zinc/78/67/09/582786709.db2.gz	ATZVYGWCLFHHQY-VIFPVBQESA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCNC(=O)[C@H](C)C1CCOCC1	755425611	582786916	/nfs/dbraw/zinc/78/69/16/582786916.db2.gz	ATZVYGWCLFHHQY-SECBINFHSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCCNC(=O)Cc1cc(C)[nH]n1	755381783	582787042	/nfs/dbraw/zinc/78/70/42/582787042.db2.gz	DXEUJEHLJPZJFS-UHFFFAOYSA-N	0	0	191.234	0.400	10	30		ACEERN
C#CCOCCC(=O)N[C@@H](C)C1CC1	755420699	582787168	/nfs/dbraw/zinc/78/71/68/582787168.db2.gz	CWNXANXFDNNYOR-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCOCCc1nc(N(C)C)no1	755444282	582787196	/nfs/dbraw/zinc/78/71/96/582787196.db2.gz	FLERLKQBGYQAAT-UHFFFAOYSA-N	0	0	195.222	0.328	10	30		ACEERN
C#CCOCCc1nc(COC)no1	755437610	582787238	/nfs/dbraw/zinc/78/72/38/582787238.db2.gz	FCMLZSMKELMJCU-UHFFFAOYSA-N	0	0	196.206	0.408	10	30		ACEERN
CCC[C@@H](C)C=NN1CC(=O)NC1=O	755609843	582787490	/nfs/dbraw/zinc/78/74/90/582787490.db2.gz	FRQCJAYXZDECOG-SSDOTTSWSA-N	0	0	197.238	0.960	10	30		ACEERN
C#CCOCCC(=O)NC[C@H]1C[C@@H]1C	755526049	582787606	/nfs/dbraw/zinc/78/76/06/582787606.db2.gz	TYDQHOAVVWNRQZ-VHSXEESVSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCOCCC(=O)N(CC)CC#N	755643676	582787804	/nfs/dbraw/zinc/78/78/04/582787804.db2.gz	FJEHVWSTMUWECK-UHFFFAOYSA-N	0	0	194.234	0.398	10	30		ACEERN
C#CCOCCC(=O)N(C)CC1CC1	755578796	582788125	/nfs/dbraw/zinc/78/81/25/582788125.db2.gz	JDTIWNXGFPIPGO-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CCOCCC(=O)NC[C@H]1C[C@H]1C	755526045	582788133	/nfs/dbraw/zinc/78/81/33/582788133.db2.gz	TYDQHOAVVWNRQZ-NXEZZACHSA-N	0	0	195.262	0.799	10	30		ACEERN
CCC[C@H](C)C=NN1CC(=O)NC1=O	755609845	582788429	/nfs/dbraw/zinc/78/84/29/582788429.db2.gz	FRQCJAYXZDECOG-ZETCQYMHSA-N	0	0	197.238	0.960	10	30		ACEERN
C#CCOCCC(=O)NC[C@@H]1C[C@@H]1C	755526047	582788475	/nfs/dbraw/zinc/78/84/75/582788475.db2.gz	TYDQHOAVVWNRQZ-UWVGGRQHSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCOCCC(=O)NC[C@@H]1C[C@H]1C	755526051	582788489	/nfs/dbraw/zinc/78/84/89/582788489.db2.gz	TYDQHOAVVWNRQZ-ZJUUUORDSA-N	0	0	195.262	0.799	10	30		ACEERN
COCCON=Cc1ccc(O)cn1	755757495	582788676	/nfs/dbraw/zinc/78/86/76/582788676.db2.gz	HMMUBEXXYRMYIL-UHFFFAOYSA-N	0	0	196.206	0.784	10	30		ACEERN
CN(CC#N)CN1CC(C)(C)OC1=O	755732343	582788695	/nfs/dbraw/zinc/78/86/95/582788695.db2.gz	FGNKDCMIYGRWTD-UHFFFAOYSA-N	0	0	197.238	0.630	10	30		ACEERN
CCn1ccnc1C=NOCCOC	755756875	582788971	/nfs/dbraw/zinc/78/89/71/582788971.db2.gz	ALPPEIXKPNVXSS-UHFFFAOYSA-N	0	0	197.238	0.900	10	30		ACEERN
C#CCOCCC(=O)OCCOC=C	755785317	582789053	/nfs/dbraw/zinc/78/90/53/582789053.db2.gz	HCRXMLPIVCBCIF-UHFFFAOYSA-N	0	0	198.218	0.730	10	30		ACEERN
C[C@H](CO)NN=Cc1ccc(O)cn1	755759717	582789070	/nfs/dbraw/zinc/78/90/70/582789070.db2.gz	YKWIYMJAQGJGLU-SSDOTTSWSA-N	0	0	195.222	0.092	10	30		ACEERN
C=CCNC(=O)N[C@@](C)(CO)C1CC1	756336027	582792395	/nfs/dbraw/zinc/79/23/95/582792395.db2.gz	NJMNSXCSFNGEKR-JTQLQIEISA-N	0	0	198.266	0.633	10	30		ACEERN
C[C@@H](CO)NN=Cc1ccc(O)cn1	755759719	582789430	/nfs/dbraw/zinc/78/94/30/582789430.db2.gz	YKWIYMJAQGJGLU-ZETCQYMHSA-N	0	0	195.222	0.092	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cn(C)nn1	755805455	582789806	/nfs/dbraw/zinc/78/98/06/582789806.db2.gz	VEPWGLFATABEQM-SSDOTTSWSA-N	0	0	192.226	0.041	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cncn1C	755803178	582789828	/nfs/dbraw/zinc/78/98/28/582789828.db2.gz	FJRSUSBVWHFDGV-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cn(C)nn1	755805456	582789849	/nfs/dbraw/zinc/78/98/49/582789849.db2.gz	VEPWGLFATABEQM-ZETCQYMHSA-N	0	0	192.226	0.041	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cncn1C	755803175	582789936	/nfs/dbraw/zinc/78/99/36/582789936.db2.gz	FJRSUSBVWHFDGV-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)CN(C)C(C)=O	756007478	582790329	/nfs/dbraw/zinc/79/03/29/582790329.db2.gz	VAICCICDLHBNQL-MRVPVSSYSA-N	0	0	199.250	0.973	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)CN(C)C(C)=O	756007479	582790423	/nfs/dbraw/zinc/79/04/23/582790423.db2.gz	VAICCICDLHBNQL-QMMMGPOBSA-N	0	0	199.250	0.973	10	30		ACEERN
C#CCNC(=O)c1ccc(COC)o1	756278657	582791783	/nfs/dbraw/zinc/79/17/83/582791783.db2.gz	KZDXZFXKUZMBQJ-UHFFFAOYSA-N	0	0	193.202	0.789	10	30		ACEERN
C#CCCCOC(=O)CCOCC#C	756519054	582792081	/nfs/dbraw/zinc/79/20/81/582792081.db2.gz	ASPPODMCAFOKAS-UHFFFAOYSA-N	0	0	194.230	0.983	10	30		ACEERN
C=CCNC(=O)N[C@](C)(CO)C1CC1	756336033	582792169	/nfs/dbraw/zinc/79/21/69/582792169.db2.gz	NJMNSXCSFNGEKR-SNVBAGLBSA-N	0	0	198.266	0.633	10	30		ACEERN
C#CCOCCC(=O)OC[C@H](C)C#N	756577263	582792884	/nfs/dbraw/zinc/79/28/84/582792884.db2.gz	AYAXEDXCDIJWJC-SECBINFHSA-N	0	0	195.218	0.729	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)c1cn[nH]c1	756866783	582792999	/nfs/dbraw/zinc/79/29/99/582792999.db2.gz	FVSLXEIZYGLUPD-ZETCQYMHSA-N	0	0	192.222	0.403	10	30		ACEERN
C#CCNC(=O)N[C@H](C)c1cn[nH]c1	756866782	582793094	/nfs/dbraw/zinc/79/30/94/582793094.db2.gz	FVSLXEIZYGLUPD-SSDOTTSWSA-N	0	0	192.222	0.403	10	30		ACEERN
C#CCOCCC(=O)OC[C@@H](C)C#N	756577272	582793113	/nfs/dbraw/zinc/79/31/13/582793113.db2.gz	AYAXEDXCDIJWJC-VIFPVBQESA-N	0	0	195.218	0.729	10	30		ACEERN
C#CCOCCC(=O)O[C@H](C)CC#N	756561263	582793115	/nfs/dbraw/zinc/79/31/15/582793115.db2.gz	JDDHBLRGKKIUEV-SECBINFHSA-N	0	0	195.218	0.872	10	30		ACEERN
C#CCOCCC(=O)O[C@@H](C)CC#N	756561264	582793314	/nfs/dbraw/zinc/79/33/14/582793314.db2.gz	JDDHBLRGKKIUEV-VIFPVBQESA-N	0	0	195.218	0.872	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1=COCC1	756656121	582793394	/nfs/dbraw/zinc/79/33/94/582793394.db2.gz	VDTZEDFFPLXKNV-SECBINFHSA-N	0	0	197.234	0.344	10	30		ACEERN
C#CCN(CC#C)Cc1nccc(C)n1	756541166	582793411	/nfs/dbraw/zinc/79/34/11/582793411.db2.gz	BQQWALZOUYXWHU-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1=COCC1	756656122	582793582	/nfs/dbraw/zinc/79/35/82/582793582.db2.gz	VDTZEDFFPLXKNV-VIFPVBQESA-N	0	0	197.234	0.344	10	30		ACEERN
CCOC(=O)[C@H](N)CC#CC1CC1	757175193	582794353	/nfs/dbraw/zinc/79/43/53/582794353.db2.gz	YACDFOCRNRTQRB-SECBINFHSA-N	0	0	181.235	0.680	10	30		ACEERN
C#CCCNC(=O)N(C)C[C@@H](C)OC	805113599	582795178	/nfs/dbraw/zinc/79/51/78/582795178.db2.gz	YEHDIYCPMMTBGD-SECBINFHSA-N	0	0	198.266	0.686	10	30		ACEERN
C#CCCNC(=O)N(C)C[C@H](C)OC	805113603	582795230	/nfs/dbraw/zinc/79/52/30/582795230.db2.gz	YEHDIYCPMMTBGD-VIFPVBQESA-N	0	0	198.266	0.686	10	30		ACEERN
Cn1cc(C(=O)OCCCC#N)cn1	805112808	582795296	/nfs/dbraw/zinc/79/52/96/582795296.db2.gz	DIRHFURRTCVRRZ-UHFFFAOYSA-N	0	0	193.206	0.881	10	30		ACEERN
C=C(Cl)CN1CC(=O)N(CC)C1	839578626	582795564	/nfs/dbraw/zinc/79/55/64/582795564.db2.gz	GUFIJXBCEIRSPC-UHFFFAOYSA-N	0	0	188.658	0.861	10	30		ACEERN
CCC/C(C)=C/C(=O)NCC#CCO	839755006	582796097	/nfs/dbraw/zinc/79/60/97/582796097.db2.gz	CWNCNZYOGZGYCW-MDZDMXLPSA-N	0	0	195.262	0.845	10	30		ACEERN
C#CCONC(=O)CC(C)(C)COC	839778521	582796105	/nfs/dbraw/zinc/79/61/05/582796105.db2.gz	XFXMWVJEPJMHIY-UHFFFAOYSA-N	0	0	199.250	0.730	10	30		ACEERN
CCC/C(C)=C\C(=O)NCC#CCO	839755005	582796551	/nfs/dbraw/zinc/79/65/51/582796551.db2.gz	CWNCNZYOGZGYCW-KTKRTIGZSA-N	0	0	195.262	0.845	10	30		ACEERN
CON=CC(=O)N1CC[C@H]1C(C)C	839782069	582796632	/nfs/dbraw/zinc/79/66/32/582796632.db2.gz	FXFQNIUDZBXPNX-QMMMGPOBSA-N	0	0	184.239	0.876	10	30		ACEERN
C#CCC(CC#C)C(=O)NOCC=C	839789381	582796675	/nfs/dbraw/zinc/79/66/75/582796675.db2.gz	UIXRTWKUWUBYRV-UHFFFAOYSA-N	0	0	191.230	0.883	10	30		ACEERN
C1COCC(=NNC2CCOCC2)C1	757596420	582796996	/nfs/dbraw/zinc/79/69/96/582796996.db2.gz	ATOBIWWUDGPOAK-UHFFFAOYSA-N	0	0	198.266	0.921	10	30		ACEERN
CON=CC(=O)N1CC[C@@H]1C(C)C	839782068	582797045	/nfs/dbraw/zinc/79/70/45/582797045.db2.gz	FXFQNIUDZBXPNX-MRVPVSSYSA-N	0	0	184.239	0.876	10	30		ACEERN
Cn1c(C(=O)OCC#N)cccc1=O	757736022	582797913	/nfs/dbraw/zinc/79/79/13/582797913.db2.gz	AYQVYTDTABINPX-UHFFFAOYSA-N	0	0	192.174	0.066	10	30		ACEERN
C=CCOC(=O)c1cccc(=O)n1C	757741190	582798164	/nfs/dbraw/zinc/79/81/64/582798164.db2.gz	DXGUJSDDMWOEPP-UHFFFAOYSA-N	0	0	193.202	0.728	10	30		ACEERN
C#CCCCC(=O)NC(C)(C)C(N)=O	758341224	582798941	/nfs/dbraw/zinc/79/89/41/582798941.db2.gz	IBICVXVNOAFGIV-UHFFFAOYSA-N	0	0	196.250	0.170	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@]12CCOC2	763470132	582818821	/nfs/dbraw/zinc/81/88/21/582818821.db2.gz	GUDSNQCULMLLNI-KOLCDFICSA-N	0	0	193.246	0.553	10	30		ACEERN
C#CCCCC(=O)NCC1(C)COC1	758340525	582799056	/nfs/dbraw/zinc/79/90/56/582799056.db2.gz	BCQCPKXPOGEBBD-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CCCNC(=O)c1nccn1C	758381021	582799369	/nfs/dbraw/zinc/79/93/69/582799369.db2.gz	FXKYHZJAUCZTGP-UHFFFAOYSA-N	0	0	191.234	0.563	10	30		ACEERN
C#CCCCC(=O)N(CC#C)CC#C	758526406	582799612	/nfs/dbraw/zinc/79/96/12/582799612.db2.gz	SROZSQMXXWXQIM-UHFFFAOYSA-N	0	0	187.242	0.885	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)CC(=O)OC	758530429	582799632	/nfs/dbraw/zinc/79/96/32/582799632.db2.gz	RYGRWINFYOTLFJ-YUMQZZPRSA-N	0	0	198.218	0.751	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)CC(=O)OC	758530428	582799651	/nfs/dbraw/zinc/79/96/51/582799651.db2.gz	RYGRWINFYOTLFJ-SFYZADRCSA-N	0	0	198.218	0.751	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)CC(=O)OC	758530426	582799704	/nfs/dbraw/zinc/79/97/04/582799704.db2.gz	RYGRWINFYOTLFJ-HTQZYQBOSA-N	0	0	198.218	0.751	10	30		ACEERN
NC(=O)CNN=Cc1cccc(F)c1	758888189	582799767	/nfs/dbraw/zinc/79/97/67/582799767.db2.gz	JGDQIABPXYFTOY-UHFFFAOYSA-N	0	0	195.197	0.235	10	30		ACEERN
C#CCCNC(=O)[C@H](C)CC(=O)OC	758487202	582799897	/nfs/dbraw/zinc/79/98/97/582799897.db2.gz	UMYWCWCFTSVXPT-MRVPVSSYSA-N	0	0	197.234	0.325	10	30		ACEERN
CC#CCN1CCN2C(=O)OC[C@H]2C1	763459047	582818862	/nfs/dbraw/zinc/81/88/62/582818862.db2.gz	GUVAYSORAZTAMS-SECBINFHSA-N	0	0	194.234	0.146	10	30		ACEERN
Cc1ccc(C=NNCC(N)=O)cc1	758887027	582799917	/nfs/dbraw/zinc/79/99/17/582799917.db2.gz	BBWNUYMPUMRNFC-UHFFFAOYSA-N	0	0	191.234	0.404	10	30		ACEERN
C#CCN(c1ccc(C#N)nn1)C1CC1	763560830	582819434	/nfs/dbraw/zinc/81/94/34/582819434.db2.gz	CAAVESYRYUPYNP-UHFFFAOYSA-N	0	0	198.229	0.950	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)CC(=O)OC	758487205	582800212	/nfs/dbraw/zinc/80/02/12/582800212.db2.gz	UMYWCWCFTSVXPT-QMMMGPOBSA-N	0	0	197.234	0.325	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)CC(=O)OC	758530427	582800227	/nfs/dbraw/zinc/80/02/27/582800227.db2.gz	RYGRWINFYOTLFJ-JGVFFNPUSA-N	0	0	198.218	0.751	10	30		ACEERN
C=CCCCC(=O)N1CC(=O)N(C)C1	758499547	582800295	/nfs/dbraw/zinc/80/02/95/582800295.db2.gz	KLZNHFQUEPXSQM-UHFFFAOYSA-N	0	0	196.250	0.601	10	30		ACEERN
C#CCCNC(=O)c1cc(C)ncn1	759108065	582800667	/nfs/dbraw/zinc/80/06/67/582800667.db2.gz	ZAJXZYLOYBRXEJ-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
NC(=O)CNN=C/C=C\c1ccco1	758893111	582800729	/nfs/dbraw/zinc/80/07/29/582800729.db2.gz	SVHVRVCADABUEI-MGBCMINVSA-N	0	0	193.206	0.354	10	30		ACEERN
Cc1cccc(C=NNCC(N)=O)c1	758892398	582800795	/nfs/dbraw/zinc/80/07/95/582800795.db2.gz	KVNYXTXGOOSUDN-UHFFFAOYSA-N	0	0	191.234	0.404	10	30		ACEERN
COC(=O)C[C@@H](C)C(=O)O[C@@H](C)C#N	759001180	582800904	/nfs/dbraw/zinc/80/09/04/582800904.db2.gz	FQXZDIOVSDGLGH-RQJHMYQMSA-N	0	0	199.206	0.641	10	30		ACEERN
NC(=O)CNN=Cc1ccccc1F	758903895	582800838	/nfs/dbraw/zinc/80/08/38/582800838.db2.gz	KWSJJCOZAOZGCL-UHFFFAOYSA-N	0	0	195.197	0.235	10	30		ACEERN
C[C@@H]1C(=NNCC(N)=O)CCC[C@H]1C	758896879	582800860	/nfs/dbraw/zinc/80/08/60/582800860.db2.gz	QIKBWRRNDDSUNW-SFYZADRCSA-N	0	0	197.282	0.873	10	30		ACEERN
Cc1cc(C=NNCC(N)=O)c(C)[nH]1	758890399	582800867	/nfs/dbraw/zinc/80/08/67/582800867.db2.gz	UTAKQGJWOUUNBN-UHFFFAOYSA-N	0	0	194.238	0.040	10	30		ACEERN
C[C@H]1CCCC[C@@H]1C=NNCC(N)=O	758896579	582800874	/nfs/dbraw/zinc/80/08/74/582800874.db2.gz	MKZZEWDBVOVYKT-DTWKUNHWSA-N	0	0	197.282	0.873	10	30		ACEERN
CC(=NNCC(N)=O)c1ccccc1	758904959	582800884	/nfs/dbraw/zinc/80/08/84/582800884.db2.gz	XHPHIZICRPPXAV-UHFFFAOYSA-N	0	0	191.234	0.486	10	30		ACEERN
C[C@@H]1CC(=NNCC(N)=O)C[C@@H](C)C1	758893897	582800896	/nfs/dbraw/zinc/80/08/96/582800896.db2.gz	YVPPHTYMNVHZMG-YUMQZZPRSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H]1CCCC[C@H]1C=NNCC(N)=O	758896576	582800902	/nfs/dbraw/zinc/80/09/02/582800902.db2.gz	MKZZEWDBVOVYKT-BDAKNGLRSA-N	0	0	197.282	0.873	10	30		ACEERN
CO[C@@H]1CCCCC1=NNCC(N)=O	758890536	582800909	/nfs/dbraw/zinc/80/09/09/582800909.db2.gz	XRGDRBDQGZVIQZ-MRVPVSSYSA-N	0	0	199.254	0.006	10	30		ACEERN
NC(=O)CNN=C/C=C/c1ccco1	758893109	582800911	/nfs/dbraw/zinc/80/09/11/582800911.db2.gz	SVHVRVCADABUEI-GEPGIHLSSA-N	0	0	193.206	0.354	10	30		ACEERN
CC(=NNCC(N)=O)c1ccc(C)o1	758892411	582800952	/nfs/dbraw/zinc/80/09/52/582800952.db2.gz	LGWJSPBGWRSNFB-UHFFFAOYSA-N	0	0	195.222	0.387	10	30		ACEERN
C[C@H]1C[C@H](C)CCC1=NNCC(N)=O	758899021	582801237	/nfs/dbraw/zinc/80/12/37/582801237.db2.gz	RJNWUXAWFWBUSO-SFYZADRCSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@H]1CCC[C@@H](C=NNCC(N)=O)C1	758898970	582801008	/nfs/dbraw/zinc/80/10/08/582801008.db2.gz	PYUACIVIXLHFNM-DTWKUNHWSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@H]1CCC[C@H](C=NNCC(N)=O)C1	758898971	582801035	/nfs/dbraw/zinc/80/10/35/582801035.db2.gz	PYUACIVIXLHFNM-IUCAKERBSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H]1CCC[C@@H](C=NNCC(N)=O)C1	758898972	582801042	/nfs/dbraw/zinc/80/10/42/582801042.db2.gz	PYUACIVIXLHFNM-RKDXNWHRSA-N	0	0	197.282	0.873	10	30		ACEERN
CC#CCOC(=O)[C@@H](C)CC(=O)OC	759002975	582801055	/nfs/dbraw/zinc/80/10/55/582801055.db2.gz	BIHOJCDZVMNYFN-QMMMGPOBSA-N	0	0	198.218	0.752	10	30		ACEERN
COC(=O)C[C@H](C)C(=O)O[C@@H](C)C#N	759001172	582801064	/nfs/dbraw/zinc/80/10/64/582801064.db2.gz	FQXZDIOVSDGLGH-BQBZGAKWSA-N	0	0	199.206	0.641	10	30		ACEERN
C[C@@H]1CCC(=NNCC(N)=O)[C@H](C)C1	758899019	582801075	/nfs/dbraw/zinc/80/10/75/582801075.db2.gz	RJNWUXAWFWBUSO-HTQZYQBOSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@H]1CCC(=NNCC(N)=O)[C@@H](C)C1	758899022	582801101	/nfs/dbraw/zinc/80/11/01/582801101.db2.gz	RJNWUXAWFWBUSO-YUMQZZPRSA-N	0	0	197.282	0.873	10	30		ACEERN
CC[C@H]1CC(=NNCC(N)=O)CCO1	758896722	582801129	/nfs/dbraw/zinc/80/11/29/582801129.db2.gz	NWMJKVWIZCNDIU-QMMMGPOBSA-N	0	0	199.254	0.006	10	30		ACEERN
C[C@@H]1CCCC(=NNCC(N)=O)[C@@H]1C	758896877	582801169	/nfs/dbraw/zinc/80/11/69/582801169.db2.gz	QIKBWRRNDDSUNW-HTQZYQBOSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H]1CCC[C@H](C=NNCC(N)=O)C1	758898968	582801182	/nfs/dbraw/zinc/80/11/82/582801182.db2.gz	PYUACIVIXLHFNM-BDAKNGLRSA-N	0	0	197.282	0.873	10	30		ACEERN
CC(=NNCC(N)=O)c1occc1C	758897765	582801184	/nfs/dbraw/zinc/80/11/84/582801184.db2.gz	CFNFITCCENZMIK-UHFFFAOYSA-N	0	0	195.222	0.387	10	30		ACEERN
CC[C@@H]1CC(=NNCC(N)=O)CCO1	758896719	582801189	/nfs/dbraw/zinc/80/11/89/582801189.db2.gz	NWMJKVWIZCNDIU-MRVPVSSYSA-N	0	0	199.254	0.006	10	30		ACEERN
C[C@@H]1CCCC[C@@H]1C=NNCC(N)=O	758896582	582801215	/nfs/dbraw/zinc/80/12/15/582801215.db2.gz	MKZZEWDBVOVYKT-RKDXNWHRSA-N	0	0	197.282	0.873	10	30		ACEERN
C=CCCC(=NNCC(N)=O)C1CC1	758896994	582801230	/nfs/dbraw/zinc/80/12/30/582801230.db2.gz	VVZLTOMURFFYOR-UHFFFAOYSA-N	0	0	195.266	0.794	10	30		ACEERN
C[C@@H]1CC(=NNCC(N)=O)C[C@H](C)C1	758893896	582801247	/nfs/dbraw/zinc/80/12/47/582801247.db2.gz	YVPPHTYMNVHZMG-OCAPTIKFSA-N	0	0	197.282	0.873	10	30		ACEERN
Cc1ccccc1C=NNCC(N)=O	758898118	582801249	/nfs/dbraw/zinc/80/12/49/582801249.db2.gz	HNBGCVOWDIHNTN-UHFFFAOYSA-N	0	0	191.234	0.404	10	30		ACEERN
COC(=O)C[C@@H](C)C(=O)O[C@H](C)C#N	759001179	582801270	/nfs/dbraw/zinc/80/12/70/582801270.db2.gz	FQXZDIOVSDGLGH-RNFRBKRXSA-N	0	0	199.206	0.641	10	30		ACEERN
CC(C)[C@@H]1CCCC1=NNCC(N)=O	758892025	582801278	/nfs/dbraw/zinc/80/12/78/582801278.db2.gz	FUMHKDXMJOIETN-QMMMGPOBSA-N	0	0	197.282	0.873	10	30		ACEERN
CC#CCOC(=O)[C@H](C)CC(=O)OC	759002974	582801280	/nfs/dbraw/zinc/80/12/80/582801280.db2.gz	BIHOJCDZVMNYFN-MRVPVSSYSA-N	0	0	198.218	0.752	10	30		ACEERN
CCc1ccc(C=NNCC(N)=O)o1	758893147	582801282	/nfs/dbraw/zinc/80/12/82/582801282.db2.gz	UFJGIBWZFOHPGO-UHFFFAOYSA-N	0	0	195.222	0.251	10	30		ACEERN
C[C@H]1CCCC[C@H]1C=NNCC(N)=O	758896580	582801311	/nfs/dbraw/zinc/80/13/11/582801311.db2.gz	MKZZEWDBVOVYKT-IUCAKERBSA-N	0	0	197.282	0.873	10	30		ACEERN
C#CCNC(=O)c1c[nH]c(=O)cc1C	759111763	582801313	/nfs/dbraw/zinc/80/13/13/582801313.db2.gz	IMMPPDDQSOECIP-UHFFFAOYSA-N	0	0	190.202	0.459	10	30		ACEERN
C[C@H]1CCCC(=NNCC(N)=O)[C@H]1C	758896880	582801320	/nfs/dbraw/zinc/80/13/20/582801320.db2.gz	QIKBWRRNDDSUNW-YUMQZZPRSA-N	0	0	197.282	0.873	10	30		ACEERN
N#C[C@H](NC(=O)c1cnco1)C1CC1	759042960	582801322	/nfs/dbraw/zinc/80/13/22/582801322.db2.gz	DIATZSXLOODNEM-ZETCQYMHSA-N	0	0	191.190	0.707	10	30		ACEERN
COC(=O)C[C@H](C)C(=O)O[C@H](C)C#N	759001178	582801328	/nfs/dbraw/zinc/80/13/28/582801328.db2.gz	FQXZDIOVSDGLGH-NKWVEPMBSA-N	0	0	199.206	0.641	10	30		ACEERN
CC(C)[C@H]1CCCC1=NNCC(N)=O	758892024	582801330	/nfs/dbraw/zinc/80/13/30/582801330.db2.gz	FUMHKDXMJOIETN-MRVPVSSYSA-N	0	0	197.282	0.873	10	30		ACEERN
CO[C@H]1CCCCC1=NNCC(N)=O	758890537	582801395	/nfs/dbraw/zinc/80/13/95/582801395.db2.gz	XRGDRBDQGZVIQZ-QMMMGPOBSA-N	0	0	199.254	0.006	10	30		ACEERN
Cc1cc(C=NNCC(N)=O)c(C)o1	758890417	582801399	/nfs/dbraw/zinc/80/13/99/582801399.db2.gz	VHRWMMZTXCWNHD-UHFFFAOYSA-N	0	0	195.222	0.305	10	30		ACEERN
C[C@H]1CCC(=NNCC(N)=O)[C@H](C)C1	758899020	582801404	/nfs/dbraw/zinc/80/14/04/582801404.db2.gz	RJNWUXAWFWBUSO-JGVFFNPUSA-N	0	0	197.282	0.873	10	30		ACEERN
N#C[C@@H](NC(=O)c1cnco1)C1CC1	759042946	582801416	/nfs/dbraw/zinc/80/14/16/582801416.db2.gz	DIATZSXLOODNEM-SSDOTTSWSA-N	0	0	191.190	0.707	10	30		ACEERN
C[C@H]1CC(=NNCC(N)=O)C[C@H](C)C1	758893895	582801420	/nfs/dbraw/zinc/80/14/20/582801420.db2.gz	YVPPHTYMNVHZMG-HTQZYQBOSA-N	0	0	197.282	0.873	10	30		ACEERN
NC(=O)CNN=Cc1ccc(F)cc1	758892868	582801427	/nfs/dbraw/zinc/80/14/27/582801427.db2.gz	OUXUTEYVEGIARA-UHFFFAOYSA-N	0	0	195.197	0.235	10	30		ACEERN
C[C@H]1CCCC(=NNCC(N)=O)[C@@H]1C	758896878	582801432	/nfs/dbraw/zinc/80/14/32/582801432.db2.gz	QIKBWRRNDDSUNW-JGVFFNPUSA-N	0	0	197.282	0.873	10	30		ACEERN
Cc1cc(C)c(C=NNCC(N)=O)[nH]1	758893128	582801436	/nfs/dbraw/zinc/80/14/36/582801436.db2.gz	TUWJIQJQLXQCTR-UHFFFAOYSA-N	0	0	194.238	0.040	10	30		ACEERN
C#CCCCC(=O)OCC(=O)N(C)C	759175796	582801647	/nfs/dbraw/zinc/80/16/47/582801647.db2.gz	GFNOPGXBSILIAW-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
C#CCCCC(=O)O[C@H]1CCNC1=O	759172943	582801703	/nfs/dbraw/zinc/80/17/03/582801703.db2.gz	CQXRLEXCWIMEHG-QMMMGPOBSA-N	0	0	195.218	0.222	10	30		ACEERN
C#CCCCC(=O)O[C@H](C#N)COC	759172866	582801800	/nfs/dbraw/zinc/80/18/00/582801800.db2.gz	BWNDRVMMFHOMPC-SECBINFHSA-N	0	0	195.218	0.872	10	30		ACEERN
C#CCN(CC#C)C(=O)c1cnco1	759230234	582802115	/nfs/dbraw/zinc/80/21/15/582802115.db2.gz	ZRXSALCQFIWPMF-UHFFFAOYSA-N	0	0	188.186	0.383	10	30		ACEERN
C#CCCCC(=O)O[C@@H]1CCNC1=O	759172940	582802168	/nfs/dbraw/zinc/80/21/68/582802168.db2.gz	CQXRLEXCWIMEHG-MRVPVSSYSA-N	0	0	195.218	0.222	10	30		ACEERN
C#CCCCC(=O)O[C@@H](C#N)COC	759172886	582802454	/nfs/dbraw/zinc/80/24/54/582802454.db2.gz	BWNDRVMMFHOMPC-VIFPVBQESA-N	0	0	195.218	0.872	10	30		ACEERN
C#CCCCC(=O)OCCCC(N)=O	759552625	582803674	/nfs/dbraw/zinc/80/36/74/582803674.db2.gz	WEQQKQGLJSACNK-UHFFFAOYSA-N	0	0	197.234	0.599	10	30		ACEERN
C#CCCCC(=O)OCCC(=O)NC	759552472	582803867	/nfs/dbraw/zinc/80/38/67/582803867.db2.gz	AGRLCAGEYWANEG-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
C#CCCNC(=O)c1cnccc1C#N	805182764	582804118	/nfs/dbraw/zinc/80/41/18/582804118.db2.gz	RUAFDIVHUDZLHM-UHFFFAOYSA-N	0	0	199.213	0.706	10	30		ACEERN
C#CCCNC(=O)C1CC(OCC)C1	805182064	582804122	/nfs/dbraw/zinc/80/41/22/582804122.db2.gz	CIUKYSBRTYYRFZ-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
N#CCCCOC(=O)c1ccnnc1	759820029	582804783	/nfs/dbraw/zinc/80/47/83/582804783.db2.gz	CXQPALSKMPFDDD-UHFFFAOYSA-N	0	0	191.190	0.937	10	30		ACEERN
C#CC(=O)Nc1n[nH]c(C2CCC2)n1	760031355	582805702	/nfs/dbraw/zinc/80/57/02/582805702.db2.gz	OAXNYMHKSGFIQF-UHFFFAOYSA-N	0	0	190.206	0.644	10	30		ACEERN
C#CCCCC(=O)N(C)CC(=O)OC	760105686	582805822	/nfs/dbraw/zinc/80/58/22/582805822.db2.gz	ABSVELGQXAXHFT-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1CCN(C)C1=O	774105743	582857692	/nfs/dbraw/zinc/85/76/92/582857692.db2.gz	POSXKSVEQAUKRN-JGVFFNPUSA-N	0	0	195.218	0.030	10	30		ACEERN
CC#CCCOC(=O)CN(C)C(C)=O	760272797	582806597	/nfs/dbraw/zinc/80/65/97/582806597.db2.gz	AIONFGAHJZDWLY-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
C#CCCCC(=O)NCc1cn[nH]n1	760393271	582806936	/nfs/dbraw/zinc/80/69/36/582806936.db2.gz	IPVLXUZKSVGTPX-UHFFFAOYSA-N	0	0	192.222	0.224	10	30		ACEERN
C#CCCCC(=O)N[C@@H](C)[C@H](C)CO	760447487	582807056	/nfs/dbraw/zinc/80/70/56/582807056.db2.gz	DOQTUPSPRRJYDI-ZJUUUORDSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCCC(=O)N[C@@H](C)[C@@H](C)CO	760447485	582807109	/nfs/dbraw/zinc/80/71/09/582807109.db2.gz	DOQTUPSPRRJYDI-UWVGGRQHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCCC(=O)N1CC(=O)N(C)C1	760490145	582807159	/nfs/dbraw/zinc/80/71/59/582807159.db2.gz	DZPMFFLDSHBYIU-UHFFFAOYSA-N	0	0	194.234	0.048	10	30		ACEERN
C#CCCON=C(N)Cn1cccn1	760353086	582807170	/nfs/dbraw/zinc/80/71/70/582807170.db2.gz	LSUSFZBRCZGPGQ-UHFFFAOYSA-N	0	0	192.222	0.405	10	30		ACEERN
C#CCCn1ncc2cccnc2c1=O	760352449	582807266	/nfs/dbraw/zinc/80/72/66/582807266.db2.gz	KUXIKOUXHDAOEW-UHFFFAOYSA-N	0	0	199.213	0.815	10	30		ACEERN
C#CCCCC(=O)N[C@H](C)[C@@H](C)CO	760447486	582807305	/nfs/dbraw/zinc/80/73/05/582807305.db2.gz	DOQTUPSPRRJYDI-VHSXEESVSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCCC(=O)N[C@H](C)[C@H](C)CO	760447484	582807314	/nfs/dbraw/zinc/80/73/14/582807314.db2.gz	DOQTUPSPRRJYDI-NXEZZACHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCON=C(N)c1cccnc1	760354169	582807340	/nfs/dbraw/zinc/80/73/40/582807340.db2.gz	HOAHZNVQJWLBBF-UHFFFAOYSA-N	0	0	189.218	0.951	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cncnc1	761105815	582811047	/nfs/dbraw/zinc/81/10/47/582811047.db2.gz	DGESUFNZFLQZHU-ZETCQYMHSA-N	0	0	191.190	0.936	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cncnc1	761105810	582811588	/nfs/dbraw/zinc/81/15/88/582811588.db2.gz	DGESUFNZFLQZHU-SSDOTTSWSA-N	0	0	191.190	0.936	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cncnc1	761112654	582811592	/nfs/dbraw/zinc/81/15/92/582811592.db2.gz	ADHLSEMOCNOTRZ-SSDOTTSWSA-N	0	0	191.190	0.793	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cncnc1	761112667	582811727	/nfs/dbraw/zinc/81/17/27/582811727.db2.gz	ADHLSEMOCNOTRZ-ZETCQYMHSA-N	0	0	191.190	0.793	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCOC[C@H]1C	761420083	582812038	/nfs/dbraw/zinc/81/20/38/582812038.db2.gz	WTOLKLUHDSVZQX-RKDXNWHRSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCOC[C@H]1C	761420036	582812157	/nfs/dbraw/zinc/81/21/57/582812157.db2.gz	WTOLKLUHDSVZQX-BDAKNGLRSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCOC[C@@H]1C	761420077	582812163	/nfs/dbraw/zinc/81/21/63/582812163.db2.gz	WTOLKLUHDSVZQX-DTWKUNHWSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCOC[C@@H]1C	761420079	582812268	/nfs/dbraw/zinc/81/22/68/582812268.db2.gz	WTOLKLUHDSVZQX-IUCAKERBSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCCCN1C(=O)[C@@H](C)N(C)C1=O	761350067	582812447	/nfs/dbraw/zinc/81/24/47/582812447.db2.gz	GAGLDFNXHUGJRX-MRVPVSSYSA-N	0	0	194.234	0.682	10	30		ACEERN
C#CCCCN1C(=O)[C@H](C)N(C)C1=O	761350068	582812519	/nfs/dbraw/zinc/81/25/19/582812519.db2.gz	GAGLDFNXHUGJRX-QMMMGPOBSA-N	0	0	194.234	0.682	10	30		ACEERN
Cn1cc(N=NC2CCCOC2)cn1	761886397	582813217	/nfs/dbraw/zinc/81/32/17/582813217.db2.gz	ZKBDCBWFGSHJKL-UHFFFAOYSA-N	0	0	194.238	0.998	10	30		ACEERN
C[C@H](CC#N)NN=C1CCN(C)C1=O	761828539	582813533	/nfs/dbraw/zinc/81/35/33/582813533.db2.gz	RSYOGPFPRYHCNG-SSDOTTSWSA-N	0	0	194.238	0.096	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccnnc1	761814142	582813784	/nfs/dbraw/zinc/81/37/84/582813784.db2.gz	RCQXNKHGISIAEA-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C[C@@H](CC#N)NN=C1CCN(C)C1=O	761828542	582813872	/nfs/dbraw/zinc/81/38/72/582813872.db2.gz	RSYOGPFPRYHCNG-ZETCQYMHSA-N	0	0	194.238	0.096	10	30		ACEERN
CC[C@@H](C#N)OC(=O)c1ccnnc1	762069636	582814320	/nfs/dbraw/zinc/81/43/20/582814320.db2.gz	KGAFQEIVFBIFGG-QMMMGPOBSA-N	0	0	191.190	0.936	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)NC(=O)OC	762063233	582814453	/nfs/dbraw/zinc/81/44/53/582814453.db2.gz	DZEDVPKUZDHMFY-BQBZGAKWSA-N	0	0	199.206	0.296	10	30		ACEERN
CC[C@H](C#N)OC(=O)c1ccnnc1	762069634	582814472	/nfs/dbraw/zinc/81/44/72/582814472.db2.gz	KGAFQEIVFBIFGG-MRVPVSSYSA-N	0	0	191.190	0.936	10	30		ACEERN
C#CC(=O)Nc1nc2cc[nH]cc-2n1	762201248	582814575	/nfs/dbraw/zinc/81/45/75/582814575.db2.gz	FGJXFYKKMDIAKY-UHFFFAOYSA-N	0	0	186.174	0.530	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)NC(=O)OC	762063234	582814707	/nfs/dbraw/zinc/81/47/07/582814707.db2.gz	DZEDVPKUZDHMFY-RQJHMYQMSA-N	0	0	199.206	0.296	10	30		ACEERN
C#CC(=O)N[C@H](C)CCC(=O)OCC	762257925	582815053	/nfs/dbraw/zinc/81/50/53/582815053.db2.gz	RPOMPIHOTOGACB-MRVPVSSYSA-N	0	0	197.234	0.468	10	30		ACEERN
C#CC(=O)N[C@@H](C)CCC(=O)OCC	762258140	582815200	/nfs/dbraw/zinc/81/52/00/582815200.db2.gz	RPOMPIHOTOGACB-QMMMGPOBSA-N	0	0	197.234	0.468	10	30		ACEERN
C=CCCOCC(=O)NN1CCCC1	839794437	582815298	/nfs/dbraw/zinc/81/52/98/582815298.db2.gz	VLZRMGBNHVGDJT-UHFFFAOYSA-N	0	0	198.266	0.706	10	30		ACEERN
COCC#CCn1nnnc1C(C)C	762498950	582815420	/nfs/dbraw/zinc/81/54/20/582815420.db2.gz	DJXUHEBGNVQETP-UHFFFAOYSA-N	0	0	194.238	0.446	10	30		ACEERN
C#CCOCCOC(=O)c1cocn1	762712116	582815936	/nfs/dbraw/zinc/81/59/36/582815936.db2.gz	BSWNBPOFPLGNEW-UHFFFAOYSA-N	0	0	195.174	0.481	10	30		ACEERN
C#CCOC(=O)C(C)(C)C(=O)OCC	762635559	582816494	/nfs/dbraw/zinc/81/64/94/582816494.db2.gz	HTUMCSPPVDXEKW-UHFFFAOYSA-N	0	0	198.218	0.752	10	30		ACEERN
C=C(C)CN1CCN2C(=O)OC[C@@H]2C1	763458761	582818151	/nfs/dbraw/zinc/81/81/51/582818151.db2.gz	CPFXSYCOCCYCCD-VIFPVBQESA-N	0	0	196.250	0.699	10	30		ACEERN
C#CCNC(=O)c1ncc(C)cc1O	763249393	582816923	/nfs/dbraw/zinc/81/69/23/582816923.db2.gz	AKCIEZVLEPJFTO-UHFFFAOYSA-N	0	0	190.202	0.459	10	30		ACEERN
C#CCCCCC(=O)Nc1cn[nH]n1	763193448	582817740	/nfs/dbraw/zinc/81/77/40/582817740.db2.gz	HRFLEHUKANIGNI-UHFFFAOYSA-N	0	0	192.222	0.937	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@]12CCOC2	763470130	582817908	/nfs/dbraw/zinc/81/79/08/582817908.db2.gz	GUDSNQCULMLLNI-GXSJLCMTSA-N	0	0	193.246	0.553	10	30		ACEERN
C=C(C)CN1CCN2C(=O)OC[C@H]2C1	763458760	582818271	/nfs/dbraw/zinc/81/82/71/582818271.db2.gz	CPFXSYCOCCYCCD-SECBINFHSA-N	0	0	196.250	0.699	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@]12CCOC2	763470135	582817952	/nfs/dbraw/zinc/81/79/52/582817952.db2.gz	GUDSNQCULMLLNI-ONGXEEELSA-N	0	0	193.246	0.553	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NN1CCCC1	839795788	582818057	/nfs/dbraw/zinc/81/80/57/582818057.db2.gz	UXRAXMLYURQGPZ-VIFPVBQESA-N	0	0	196.250	0.152	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@@]12CCOC2	763470134	582818061	/nfs/dbraw/zinc/81/80/61/582818061.db2.gz	GUDSNQCULMLLNI-MWLCHTKSSA-N	0	0	193.246	0.553	10	30		ACEERN
CC#CCN1CCN2C(=O)OC[C@@H]2C1	763459053	582818553	/nfs/dbraw/zinc/81/85/53/582818553.db2.gz	GUVAYSORAZTAMS-VIFPVBQESA-N	0	0	194.234	0.146	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cc[n+]([O-])cc1	763275896	582818724	/nfs/dbraw/zinc/81/87/24/582818724.db2.gz	GRQQJJLHGBQMEN-MRVPVSSYSA-N	0	0	191.186	0.499	10	30		ACEERN
C#CCO[C@H](C)C(=O)NN1CCCC1	839795786	582818750	/nfs/dbraw/zinc/81/87/50/582818750.db2.gz	UXRAXMLYURQGPZ-SECBINFHSA-N	0	0	196.250	0.152	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cc[n+]([O-])cc1	763275898	582818812	/nfs/dbraw/zinc/81/88/12/582818812.db2.gz	GRQQJJLHGBQMEN-QMMMGPOBSA-N	0	0	191.186	0.499	10	30		ACEERN
C#CCC(CC#C)C(=O)NCCOC	763876614	582820567	/nfs/dbraw/zinc/82/05/67/582820567.db2.gz	VNDWXVAKPJEOPT-UHFFFAOYSA-N	0	0	193.246	0.412	10	30		ACEERN
C#CCCNC(=O)Nc1cccnn1	764208449	582820851	/nfs/dbraw/zinc/82/08/51/582820851.db2.gz	DDWVBMXBYHIXNE-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
C#CCC(CC#C)C(=O)NC[C@@H](C)O	764195945	582820908	/nfs/dbraw/zinc/82/09/08/582820908.db2.gz	MEWHNCZMEVGFFB-SECBINFHSA-N	0	0	193.246	0.146	10	30		ACEERN
C#CCN(Cc1cn(C)nn1)C1CC1	763949495	582821077	/nfs/dbraw/zinc/82/10/77/582821077.db2.gz	CZVDULBXDZURBX-UHFFFAOYSA-N	0	0	190.250	0.413	10	30		ACEERN
C#CCN(CC(=O)N(C)CC)C1CC1	763954933	582821098	/nfs/dbraw/zinc/82/10/98/582821098.db2.gz	ACVZRSUNSHJHCG-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCC(CC#C)C(=O)NC[C@H](C)O	764195948	582821442	/nfs/dbraw/zinc/82/14/42/582821442.db2.gz	MEWHNCZMEVGFFB-VIFPVBQESA-N	0	0	193.246	0.146	10	30		ACEERN
C#CCC(CC#C)C(=O)NCCCO	764183809	582821445	/nfs/dbraw/zinc/82/14/45/582821445.db2.gz	XBROGTYYHRAXKT-UHFFFAOYSA-N	0	0	193.246	0.148	10	30		ACEERN
C#CCN(CC(=O)N(C)OC)C1CC1	763949518	582821686	/nfs/dbraw/zinc/82/16/86/582821686.db2.gz	MRTYKMLTIYHJDY-UHFFFAOYSA-N	0	0	196.250	0.104	10	30		ACEERN
C#CCN(Cc1noc(C)n1)C1CC1	763948640	582821695	/nfs/dbraw/zinc/82/16/95/582821695.db2.gz	DBAIJTRUFIBOMQ-UHFFFAOYSA-N	0	0	191.234	0.976	10	30		ACEERN
CC#CC(=O)N(C)Cc1cc(C)on1	764220139	582822031	/nfs/dbraw/zinc/82/20/31/582822031.db2.gz	YTXZUSONVGYKTN-UHFFFAOYSA-N	0	0	192.218	0.965	10	30		ACEERN
CC#CC(=O)N(C)Cc1cnn(C)c1	764227045	582822163	/nfs/dbraw/zinc/82/21/63/582822163.db2.gz	CVSJTCHBJVZCCW-UHFFFAOYSA-N	0	0	191.234	0.402	10	30		ACEERN
C#CCNC(=O)[C@H](C)c1cncnc1	764477982	582822789	/nfs/dbraw/zinc/82/27/89/582822789.db2.gz	GSHIKIZNGVULMM-MRVPVSSYSA-N	0	0	189.218	0.330	10	30		ACEERN
C#CCN1CCN2C(=O)OCC[C@@H]2C1	764426851	582823026	/nfs/dbraw/zinc/82/30/26/582823026.db2.gz	YCJICNXQSJABBP-SECBINFHSA-N	0	0	194.234	0.146	10	30		ACEERN
N#CCN1CCN2C(=O)OCC[C@H]2C1	764439030	582823039	/nfs/dbraw/zinc/82/30/39/582823039.db2.gz	SBZAKTJQOBUFQF-QMMMGPOBSA-N	0	0	195.222	0.036	10	30		ACEERN
C#CCN(C(=O)c1cnco1)C1CC1	764452107	582823054	/nfs/dbraw/zinc/82/30/54/582823054.db2.gz	BDGUKFATLOAICH-UHFFFAOYSA-N	0	0	190.202	0.912	10	30		ACEERN
C#CCNC(=O)[C@@H](C)c1cncnc1	764477984	582823074	/nfs/dbraw/zinc/82/30/74/582823074.db2.gz	GSHIKIZNGVULMM-QMMMGPOBSA-N	0	0	189.218	0.330	10	30		ACEERN
N#CCN1CCN2C(=O)OCC[C@@H]2C1	764439029	582823194	/nfs/dbraw/zinc/82/31/94/582823194.db2.gz	SBZAKTJQOBUFQF-MRVPVSSYSA-N	0	0	195.222	0.036	10	30		ACEERN
CC#CC(=O)NCCCCC(=O)OC	764442377	582823213	/nfs/dbraw/zinc/82/32/13/582823213.db2.gz	PVTBKNZCFHPBSU-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
C#CCCNC(=O)CCCC(=O)OC	764463343	582823216	/nfs/dbraw/zinc/82/32/16/582823216.db2.gz	USODYSKJOBLECI-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
C#CCN1CCN2C(=O)OCC[C@H]2C1	764426852	582823312	/nfs/dbraw/zinc/82/33/12/582823312.db2.gz	YCJICNXQSJABBP-VIFPVBQESA-N	0	0	194.234	0.146	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@]12CCOC2	764781250	582823639	/nfs/dbraw/zinc/82/36/39/582823639.db2.gz	LUTFHXWWYKLDGS-NGZCFLSTSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@@]12CCOC2	764781249	582823678	/nfs/dbraw/zinc/82/36/78/582823678.db2.gz	LUTFHXWWYKLDGS-IQJOONFLSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@@H](OC(=O)CNC(C)=O)C1CC1	764780059	582823858	/nfs/dbraw/zinc/82/38/58/582823858.db2.gz	IIUSTHANZNFDGG-SECBINFHSA-N	0	0	195.218	0.078	10	30		ACEERN
CC(=O)NCC(=O)O[C@H](C#N)C(C)C	764759423	582823897	/nfs/dbraw/zinc/82/38/97/582823897.db2.gz	FETGJFDHZMDQJH-MRVPVSSYSA-N	0	0	198.222	0.214	10	30		ACEERN
CC(=O)NCC(=O)OCC(C)(C)C#N	764795175	582823936	/nfs/dbraw/zinc/82/39/36/582823936.db2.gz	LDTHDVNSHIDPIV-UHFFFAOYSA-N	0	0	198.222	0.215	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@@]12CCOC2	764781248	582824247	/nfs/dbraw/zinc/82/42/47/582824247.db2.gz	LUTFHXWWYKLDGS-ATZCPNFKSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1CO[C@@H](C)C1	767254153	582830216	/nfs/dbraw/zinc/83/02/16/582830216.db2.gz	HVKZSSWUYFEBHL-GUBZILKMSA-N	0	0	195.262	0.892	10	30		ACEERN
C=CCCC(=O)O[C@@H]1CC(=O)N(C)C1	764729417	582824096	/nfs/dbraw/zinc/82/40/96/582824096.db2.gz	ARPCHEHQFKYVEY-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
CC(=O)NCC(=O)O[C@@H](C#N)C(C)C	764759424	582824251	/nfs/dbraw/zinc/82/42/51/582824251.db2.gz	FETGJFDHZMDQJH-QMMMGPOBSA-N	0	0	198.222	0.214	10	30		ACEERN
C=CCCC(=O)O[C@H]1CC(=O)N(C)C1	764729419	582824148	/nfs/dbraw/zinc/82/41/48/582824148.db2.gz	ARPCHEHQFKYVEY-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCN(Cc1cnnn1C)C1CC1	764676063	582824153	/nfs/dbraw/zinc/82/41/53/582824153.db2.gz	FJGUDBKHEHNSRJ-UHFFFAOYSA-N	0	0	190.250	0.413	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@]12CCOC2	764781251	582824258	/nfs/dbraw/zinc/82/42/58/582824258.db2.gz	LUTFHXWWYKLDGS-QXEWZRGKSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@H](OC(=O)CNC(C)=O)C1CC1	764780062	582824222	/nfs/dbraw/zinc/82/42/22/582824222.db2.gz	IIUSTHANZNFDGG-VIFPVBQESA-N	0	0	195.218	0.078	10	30		ACEERN
C#CCCn1cnn(C(C)(C)C)c1=O	764959612	582824832	/nfs/dbraw/zinc/82/48/32/582824832.db2.gz	HWRYKSLJMTYOAE-UHFFFAOYSA-N	0	0	193.250	0.823	10	30		ACEERN
C=CCN(CC=C)C(=O)CN(C)OC	765000117	582824958	/nfs/dbraw/zinc/82/49/58/582824958.db2.gz	GLIWGKZGGMWENZ-UHFFFAOYSA-N	0	0	198.266	0.680	10	30		ACEERN
C=CCCC(=O)OC[C@H]1CNC(=O)C1	765996880	582826332	/nfs/dbraw/zinc/82/63/32/582826332.db2.gz	WUGNGJSPXQIYNM-MRVPVSSYSA-N	0	0	197.234	0.632	10	30		ACEERN
COc1cc(C(=O)O[C@H](C)C#N)on1	765949276	582826385	/nfs/dbraw/zinc/82/63/85/582826385.db2.gz	FNKIAYQKELSODN-RXMQYKEDSA-N	0	0	196.162	0.752	10	30		ACEERN
C=CCCC(=O)OC[C@@H]1CNC(=O)C1	765996881	582826844	/nfs/dbraw/zinc/82/68/44/582826844.db2.gz	WUGNGJSPXQIYNM-QMMMGPOBSA-N	0	0	197.234	0.632	10	30		ACEERN
COc1cc(C(=O)O[C@@H](C)C#N)on1	765949289	582826892	/nfs/dbraw/zinc/82/68/92/582826892.db2.gz	FNKIAYQKELSODN-YFKPBYRVSA-N	0	0	196.162	0.752	10	30		ACEERN
CC1(C=NN2CC(=O)NC2=O)CCC1	766002265	582826983	/nfs/dbraw/zinc/82/69/83/582826983.db2.gz	MBLZIHVSUJIDBB-UHFFFAOYSA-N	0	0	195.222	0.714	10	30		ACEERN
C#CCn1ncc2cccnc2c1=O	766064774	582827184	/nfs/dbraw/zinc/82/71/84/582827184.db2.gz	VTXKOMSLUVDZNX-UHFFFAOYSA-N	0	0	185.186	0.425	10	30		ACEERN
C[C@@H]1CC(C)(C)CC1N=NCC(N)=O	766030893	582827238	/nfs/dbraw/zinc/82/72/38/582827238.db2.gz	ZSIVXKOOXDGOGT-SSDOTTSWSA-N	0	0	197.282	0.873	10	30		ACEERN
C#CCN(CC#C)CCn1ccnc1	766249663	582827461	/nfs/dbraw/zinc/82/74/61/582827461.db2.gz	OCLHQRJTNWXFFP-UHFFFAOYSA-N	0	0	187.246	0.452	10	30		ACEERN
CC1(C=NN2C(=O)CNC2=O)CCC1	766029763	582827476	/nfs/dbraw/zinc/82/74/76/582827476.db2.gz	ODAQKNYSZZUHGE-UHFFFAOYSA-N	0	0	195.222	0.714	10	30		ACEERN
C[C@H]1CC(C)(C)CC1N=NCC(N)=O	766030894	582827486	/nfs/dbraw/zinc/82/74/86/582827486.db2.gz	ZSIVXKOOXDGOGT-ZETCQYMHSA-N	0	0	197.282	0.873	10	30		ACEERN
COC(C)(C)CC=NN1CN=NC1=O	766030596	582827557	/nfs/dbraw/zinc/82/75/57/582827557.db2.gz	WQRWDJHIKSPPIO-UHFFFAOYSA-N	0	0	198.226	0.633	10	30		ACEERN
CC#CCONC(=N)Cn1cccn1	766064449	582827807	/nfs/dbraw/zinc/82/78/07/582827807.db2.gz	OMBXIKUATTUWNL-UHFFFAOYSA-N	0	0	192.222	0.405	10	30		ACEERN
C#CCn1nc(C)c(C)c(C#N)c1=O	766058131	582827884	/nfs/dbraw/zinc/82/78/84/582827884.db2.gz	CVDSLMUJOPHUDB-UHFFFAOYSA-N	0	0	187.202	0.365	10	30		ACEERN
C#CCCNC(=O)C1(C(=O)OC)CC1	766394819	582828202	/nfs/dbraw/zinc/82/82/02/582828202.db2.gz	MIDCKLOMVLYJRV-UHFFFAOYSA-N	0	0	195.218	0.079	10	30		ACEERN
CCO[C@@H]1CCCC1=NNCC(N)=O	766455993	582828371	/nfs/dbraw/zinc/82/83/71/582828371.db2.gz	WWGQJGYXUCVAOP-MRVPVSSYSA-N	0	0	199.254	0.006	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@H]1COC(=O)C1	766375569	582828374	/nfs/dbraw/zinc/82/83/74/582828374.db2.gz	ONMFBVQSFKLHFE-YUMQZZPRSA-N	0	0	196.202	0.505	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@@H]1COC(=O)C1	766375565	582828527	/nfs/dbraw/zinc/82/85/27/582828527.db2.gz	ONMFBVQSFKLHFE-HTQZYQBOSA-N	0	0	196.202	0.505	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@H]1COC(=O)C1	766375568	582828648	/nfs/dbraw/zinc/82/86/48/582828648.db2.gz	ONMFBVQSFKLHFE-SFYZADRCSA-N	0	0	196.202	0.505	10	30		ACEERN
C#CCCNC(=O)Cc1ccnn1C	766683449	582828659	/nfs/dbraw/zinc/82/86/59/582828659.db2.gz	CEKGILJQXIMQQU-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@@H]1COC(=O)C1	766375566	582828765	/nfs/dbraw/zinc/82/87/65/582828765.db2.gz	ONMFBVQSFKLHFE-JGVFFNPUSA-N	0	0	196.202	0.505	10	30		ACEERN
CCO[C@H]1CCCC1=NNCC(N)=O	766455994	582828810	/nfs/dbraw/zinc/82/88/10/582828810.db2.gz	WWGQJGYXUCVAOP-QMMMGPOBSA-N	0	0	199.254	0.006	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1noc(C)n1	766854331	582829020	/nfs/dbraw/zinc/82/90/20/582829020.db2.gz	HTBKYFOJCLYGMI-ZCFIWIBFSA-N	0	0	193.206	0.472	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(C(=O)OC)CC1	766869138	582829102	/nfs/dbraw/zinc/82/91/02/582829102.db2.gz	JPCKWBSJINOJAV-SSDOTTSWSA-N	0	0	196.202	0.505	10	30		ACEERN
CC#CCOC(=O)C1(C(=O)OC)CC1	766829086	582829130	/nfs/dbraw/zinc/82/91/30/582829130.db2.gz	ARGVSXQCDJPUKU-UHFFFAOYSA-N	0	0	196.202	0.506	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(C(=O)OC)CC1	766869140	582829156	/nfs/dbraw/zinc/82/91/56/582829156.db2.gz	JPCKWBSJINOJAV-ZETCQYMHSA-N	0	0	196.202	0.505	10	30		ACEERN
C[C@@H](CO)COC(=O)C1(C#N)CCC1	766714846	582829194	/nfs/dbraw/zinc/82/91/94/582829194.db2.gz	XDASZMCJGBOSBD-QMMMGPOBSA-N	0	0	197.234	0.852	10	30		ACEERN
C[C@H](CO)COC(=O)C1(C#N)CCC1	766714845	582829300	/nfs/dbraw/zinc/82/93/00/582829300.db2.gz	XDASZMCJGBOSBD-MRVPVSSYSA-N	0	0	197.234	0.852	10	30		ACEERN
C#CCON=C1CCC(=O)NC1(C)C	793054959	582918060	/nfs/dbraw/zinc/91/80/60/582918060.db2.gz	INSOQSXIVJWYPA-UHFFFAOYSA-N	0	0	194.234	0.681	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1noc(C)n1	766854329	582829389	/nfs/dbraw/zinc/82/93/89/582829389.db2.gz	HTBKYFOJCLYGMI-LURJTMIESA-N	0	0	193.206	0.472	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)OCC(=O)NC	767079280	582829548	/nfs/dbraw/zinc/82/95/48/582829548.db2.gz	OUOCMTFHFGRIGH-QMMMGPOBSA-N	0	0	199.250	0.878	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)OCC(=O)NC	767079278	582829771	/nfs/dbraw/zinc/82/97/71/582829771.db2.gz	OUOCMTFHFGRIGH-MRVPVSSYSA-N	0	0	199.250	0.878	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)Cn1cccn1	767253950	582829970	/nfs/dbraw/zinc/82/99/70/582829970.db2.gz	GSOTVSBGAQQTHQ-VIFPVBQESA-N	0	0	191.234	0.363	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1CO[C@@H](C)C1	767254157	582829984	/nfs/dbraw/zinc/82/99/84/582829984.db2.gz	HVKZSSWUYFEBHL-LPEHRKFASA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C1(CC)COC1	767263063	582830051	/nfs/dbraw/zinc/83/00/51/582830051.db2.gz	DLRIXDZRFYNYLD-VIFPVBQESA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(CC#C)Cc1ccnc(C)n1	796446779	582924982	/nfs/dbraw/zinc/92/49/82/582924982.db2.gz	WOXUTACOKAZZBZ-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cnccn1	767253836	582830099	/nfs/dbraw/zinc/83/00/99/582830099.db2.gz	DUIRMBNYPJETMG-MRVPVSSYSA-N	0	0	189.218	0.570	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cncnc1	767243828	582830109	/nfs/dbraw/zinc/83/01/09/582830109.db2.gz	BHZWDRSRLWRJRK-MRVPVSSYSA-N	0	0	189.218	0.570	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1CO[C@H](C)C1	767254150	582830188	/nfs/dbraw/zinc/83/01/88/582830188.db2.gz	HVKZSSWUYFEBHL-AEJSXWLSSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cncnc1	767243830	582830227	/nfs/dbraw/zinc/83/02/27/582830227.db2.gz	BHZWDRSRLWRJRK-QMMMGPOBSA-N	0	0	189.218	0.570	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cnccn1	767253839	582830234	/nfs/dbraw/zinc/83/02/34/582830234.db2.gz	DUIRMBNYPJETMG-QMMMGPOBSA-N	0	0	189.218	0.570	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1CO[C@H](C)C1	767254155	582830266	/nfs/dbraw/zinc/83/02/66/582830266.db2.gz	HVKZSSWUYFEBHL-IVZWLZJFSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)Cn1cccn1	767253948	582830283	/nfs/dbraw/zinc/83/02/83/582830283.db2.gz	GSOTVSBGAQQTHQ-SECBINFHSA-N	0	0	191.234	0.363	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@H](C)NC(C)=O	768048294	582833495	/nfs/dbraw/zinc/83/34/95/582833495.db2.gz	JEJZHRKUZDVKPS-CBAPKCEASA-N	0	0	197.234	0.466	10	30		ACEERN
C[C@H]1CCC(=NNCC(N)=O)C[C@@H]1C	767394452	582830793	/nfs/dbraw/zinc/83/07/93/582830793.db2.gz	QWYATQHRWVJXBJ-YUMQZZPRSA-N	0	0	197.282	0.873	10	30		ACEERN
C=CCCC(=O)O[C@H]1CCCNC1=O	767320815	582831063	/nfs/dbraw/zinc/83/10/63/582831063.db2.gz	QMITUJVUPQGGRK-QMMMGPOBSA-N	0	0	197.234	0.774	10	30		ACEERN
C[C@H]1CC(=NNCC(N)=O)CC[C@H]1C	767394449	582831243	/nfs/dbraw/zinc/83/12/43/582831243.db2.gz	QWYATQHRWVJXBJ-SFYZADRCSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H]1CCC(=NNCC(N)=O)C[C@H]1C	767394445	582831260	/nfs/dbraw/zinc/83/12/60/582831260.db2.gz	QWYATQHRWVJXBJ-HTQZYQBOSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@H]1CCC(=NNCC(N)=O)C[C@H]1C	767394446	582831262	/nfs/dbraw/zinc/83/12/62/582831262.db2.gz	QWYATQHRWVJXBJ-JGVFFNPUSA-N	0	0	197.282	0.873	10	30		ACEERN
C=CCCC(=O)O[C@@H]1CCCNC1=O	767320806	582831377	/nfs/dbraw/zinc/83/13/77/582831377.db2.gz	QMITUJVUPQGGRK-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
C#CCN(CC#C)CCC(=O)C1CC1	767411589	582831704	/nfs/dbraw/zinc/83/17/04/582831704.db2.gz	NWXGVSPXZBKLJA-UHFFFAOYSA-N	0	0	189.258	0.924	10	30		ACEERN
C#C[C@H](C)N(C)c1cc(OC)ncn1	767439170	582831713	/nfs/dbraw/zinc/83/17/13/582831713.db2.gz	CJDDFIWPOJOQJK-QMMMGPOBSA-N	0	0	191.234	0.943	10	30		ACEERN
C#C[C@@H](C)N(C)c1cc(OC)ncn1	767439159	582831790	/nfs/dbraw/zinc/83/17/90/582831790.db2.gz	CJDDFIWPOJOQJK-MRVPVSSYSA-N	0	0	191.234	0.943	10	30		ACEERN
C#CCCn1ccc(C)nc1=O	300748369	582832216	/nfs/dbraw/zinc/83/22/16/582832216.db2.gz	FCJXWFZJJLQSRH-UHFFFAOYSA-N	0	0	162.192	0.575	10	30		ACEERN
C#CCN(CC#N)C(=O)CC	300749664	582832569	/nfs/dbraw/zinc/83/25/69/582832569.db2.gz	FXYALURZQLJJMM-UHFFFAOYSA-N	0	0	150.181	0.382	10	30		ACEERN
C#CCC(C)(C)C(=O)OCC(=O)OC	767642882	582832831	/nfs/dbraw/zinc/83/28/31/582832831.db2.gz	CJEGEEGAMVVOLI-UHFFFAOYSA-N	0	0	198.218	0.752	10	30		ACEERN
C#CCN1CCOC2(CCOCC2)C1	767904431	582833116	/nfs/dbraw/zinc/83/31/16/582833116.db2.gz	DEAVMUNKHCHXNE-UHFFFAOYSA-N	0	0	195.262	0.501	10	30		ACEERN
C#C[C@@H](CC)OC(=O)CNC(=O)OC	768060071	582833498	/nfs/dbraw/zinc/83/34/98/582833498.db2.gz	CSDVCAZXWQOXDM-ZETCQYMHSA-N	0	0	199.206	0.297	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1ccnn1C	768063637	582833628	/nfs/dbraw/zinc/83/36/28/582833628.db2.gz	TUVPDMWLMFEHNF-QMMMGPOBSA-N	0	0	192.218	0.989	10	30		ACEERN
C#C[C@@H](CC)OC(=O)CN(C)C(C)=O	768064012	582833685	/nfs/dbraw/zinc/83/36/85/582833685.db2.gz	VTWFUEBTCWTHEN-VIFPVBQESA-N	0	0	197.234	0.420	10	30		ACEERN
C#C[C@H](CC)OC(=O)CNC(=O)OC	768060060	582833726	/nfs/dbraw/zinc/83/37/26/582833726.db2.gz	CSDVCAZXWQOXDM-SSDOTTSWSA-N	0	0	199.206	0.297	10	30		ACEERN
C#C[C@H](CC)OC(=O)CN(C)C(C)=O	768064011	582833735	/nfs/dbraw/zinc/83/37/35/582833735.db2.gz	VTWFUEBTCWTHEN-SECBINFHSA-N	0	0	197.234	0.420	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H](C)NC(C)=O	768048316	582833815	/nfs/dbraw/zinc/83/38/15/582833815.db2.gz	JEJZHRKUZDVKPS-VXNVDRBHSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@H](C)NC(C)=O	768048311	582833820	/nfs/dbraw/zinc/83/38/20/582833820.db2.gz	JEJZHRKUZDVKPS-IONNQARKSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H](C)NC(C)=O	768048270	582833885	/nfs/dbraw/zinc/83/38/85/582833885.db2.gz	JEJZHRKUZDVKPS-APPZFPTMSA-N	0	0	197.234	0.466	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1ccnn1C	768063482	582833982	/nfs/dbraw/zinc/83/39/82/582833982.db2.gz	TUVPDMWLMFEHNF-MRVPVSSYSA-N	0	0	192.218	0.989	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1cnn(C)c1	768058043	582833995	/nfs/dbraw/zinc/83/39/95/582833995.db2.gz	CFXQYTSCOFCMGT-SECBINFHSA-N	0	0	192.218	0.989	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1cnn(C)c1	768058044	582834033	/nfs/dbraw/zinc/83/40/33/582834033.db2.gz	CFXQYTSCOFCMGT-VIFPVBQESA-N	0	0	192.218	0.989	10	30		ACEERN
C#CCCCNC(=O)N(C)[C@@H](C)CO	768090824	582834046	/nfs/dbraw/zinc/83/40/46/582834046.db2.gz	UCWMCOJKJBDCDP-VIFPVBQESA-N	0	0	198.266	0.422	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)Nn1cnnc1	768383665	582834303	/nfs/dbraw/zinc/83/43/03/582834303.db2.gz	HQFNWGNSOKNMFP-MRVPVSSYSA-N	0	0	194.238	0.951	10	30		ACEERN
CC(=O)CCN(C)C(=O)C(C)(C)C#N	768339023	582834341	/nfs/dbraw/zinc/83/43/41/582834341.db2.gz	XCDQFUZBXRUZNC-UHFFFAOYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)Nn1cnnc1	768383671	582834455	/nfs/dbraw/zinc/83/44/55/582834455.db2.gz	HQFNWGNSOKNMFP-QMMMGPOBSA-N	0	0	194.238	0.951	10	30		ACEERN
C#CCN(C)C(=O)Cc1ccnn1C	768279947	582834495	/nfs/dbraw/zinc/83/44/95/582834495.db2.gz	JXSDOMQBJSKLDU-UHFFFAOYSA-N	0	0	191.234	0.054	10	30		ACEERN
C=CCOCC(=O)N(C)CCC(C)=O	768343980	582835235	/nfs/dbraw/zinc/83/52/35/582835235.db2.gz	OXVSFZBNVFNIOW-UHFFFAOYSA-N	0	0	199.250	0.627	10	30		ACEERN
C=C[C@@H](CC)OC(=O)c1cnnn1C	798847784	582931645	/nfs/dbraw/zinc/93/16/45/582931645.db2.gz	UXKSITFXTBFKHR-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cnnn1C	798842154	582931649	/nfs/dbraw/zinc/93/16/49/582931649.db2.gz	UKLKOGBSNZBERN-ZCFIWIBFSA-N	0	0	194.194	0.132	10	30		ACEERN
C#CCOC(=O)[C@]1(C)CCC(=O)NC1	798781361	582931694	/nfs/dbraw/zinc/93/16/94/582931694.db2.gz	SHLCZJWVMLTUGI-SNVBAGLBSA-N	0	0	195.218	0.079	10	30		ACEERN
C#CCCCOC(=O)c1cnnn1C	798796402	582931703	/nfs/dbraw/zinc/93/17/03/582931703.db2.gz	GLPAQSCEKPNCOI-UHFFFAOYSA-N	0	0	193.206	0.385	10	30		ACEERN
C#CCN(CC)Cc1csnn1	769110378	582836989	/nfs/dbraw/zinc/83/69/89/582836989.db2.gz	CJEYTBYRLJAVFR-UHFFFAOYSA-N	0	0	181.264	0.993	10	30		ACEERN
C#CC(=O)NCc1ccc(OC)cn1	768869720	582837097	/nfs/dbraw/zinc/83/70/97/582837097.db2.gz	FUBXQEKAIHXDFK-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
N#CCN(Cc1cncnc1)C1CC1	769095427	582837239	/nfs/dbraw/zinc/83/72/39/582837239.db2.gz	DMZYFUCKLAMAJM-UHFFFAOYSA-N	0	0	188.234	0.965	10	30		ACEERN
C=CCOCC(=O)Oc1cnn(C)c1	769267681	582838216	/nfs/dbraw/zinc/83/82/16/582838216.db2.gz	MDPKEBOKMYMSOR-UHFFFAOYSA-N	0	0	196.206	0.528	10	30		ACEERN
C#CCCOC(=O)Cc1ccnn1C	769331938	582838673	/nfs/dbraw/zinc/83/86/73/582838673.db2.gz	MASUTKGMJYULPZ-UHFFFAOYSA-N	0	0	192.218	0.529	10	30		ACEERN
C#CCN(CC#C)Cc1ccnn1C	769443021	582838736	/nfs/dbraw/zinc/83/87/36/582838736.db2.gz	ONBIMDFFMPVGEU-UHFFFAOYSA-N	0	0	187.246	0.489	10	30		ACEERN
C#CCN(CC#C)Cc1c[nH]nc1C	769442907	582838818	/nfs/dbraw/zinc/83/88/18/582838818.db2.gz	MCGXMTVAEFIIIC-UHFFFAOYSA-N	0	0	187.246	0.787	10	30		ACEERN
C[C@@H](C#N)OC(=O)Cc1ccnn1C	769332127	582838988	/nfs/dbraw/zinc/83/89/88/582838988.db2.gz	OAPLSMQANKRTDS-ZETCQYMHSA-N	0	0	193.206	0.418	10	30		ACEERN
C#CCN(CC#C)Cc1ccn(C)n1	769442970	582839163	/nfs/dbraw/zinc/83/91/63/582839163.db2.gz	NXJIHMZGJRBBTJ-UHFFFAOYSA-N	0	0	187.246	0.489	10	30		ACEERN
C[C@H](C#N)OC(=O)Cc1ccnn1C	769332124	582839188	/nfs/dbraw/zinc/83/91/88/582839188.db2.gz	OAPLSMQANKRTDS-SSDOTTSWSA-N	0	0	193.206	0.418	10	30		ACEERN
C#CCN(CC#C)Cc1cncnc1	769441056	582839330	/nfs/dbraw/zinc/83/93/30/582839330.db2.gz	FVRVZUORRXZIBC-UHFFFAOYSA-N	0	0	185.230	0.545	10	30		ACEERN
CC#CCOC(=O)Cc1ccnn1C	769329238	582839462	/nfs/dbraw/zinc/83/94/62/582839462.db2.gz	FFBUNWTXRLWIEE-UHFFFAOYSA-N	0	0	192.218	0.529	10	30		ACEERN
C#CCN(CC#C)CC1=CCCOC1	769442122	582839509	/nfs/dbraw/zinc/83/95/09/582839509.db2.gz	HRJRMNAMXMWNKU-UHFFFAOYSA-N	0	0	189.258	0.902	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cnn(C)c1	769655647	582839873	/nfs/dbraw/zinc/83/98/73/582839873.db2.gz	DAXSGONFVKCAPW-MRVPVSSYSA-N	0	0	191.234	0.514	10	30		ACEERN
Cn1cc(C=NN2CCCC2=O)cn1	769588312	582839876	/nfs/dbraw/zinc/83/98/76/582839876.db2.gz	CVCWDOFWUDFFCJ-UHFFFAOYSA-N	0	0	192.222	0.376	10	30		ACEERN
C#CC(=O)N[C@@H](CCO)c1ccco1	769621953	582839905	/nfs/dbraw/zinc/83/99/05/582839905.db2.gz	GHDQQIODUPFPTK-QMMMGPOBSA-N	0	0	193.202	0.453	10	30		ACEERN
Cn1cncc1C=NN1CCCC1=O	769588347	582840041	/nfs/dbraw/zinc/84/00/41/582840041.db2.gz	GGMGFXYUMQGGNA-UHFFFAOYSA-N	0	0	192.222	0.376	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cnn(C)c1	769655648	582840067	/nfs/dbraw/zinc/84/00/67/582840067.db2.gz	DAXSGONFVKCAPW-QMMMGPOBSA-N	0	0	191.234	0.514	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CC(=O)OCC	769657963	582840075	/nfs/dbraw/zinc/84/00/75/582840075.db2.gz	FJCQBYWZHWZXSZ-QMMMGPOBSA-N	0	0	197.234	0.420	10	30		ACEERN
Cn1ccnc1C=NN1CCCC1=O	769590639	582840085	/nfs/dbraw/zinc/84/00/85/582840085.db2.gz	WYXAJAJIIKFCAT-UHFFFAOYSA-N	0	0	192.222	0.376	10	30		ACEERN
C#CC(=O)N[C@H](CCO)c1ccco1	769621950	582840086	/nfs/dbraw/zinc/84/00/86/582840086.db2.gz	GHDQQIODUPFPTK-MRVPVSSYSA-N	0	0	193.202	0.453	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1ccnnc1	769655763	582840104	/nfs/dbraw/zinc/84/01/04/582840104.db2.gz	HNUMDXWNDAENOO-QMMMGPOBSA-N	0	0	189.218	0.570	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1ccnnc1	769655762	582840139	/nfs/dbraw/zinc/84/01/39/582840139.db2.gz	HNUMDXWNDAENOO-MRVPVSSYSA-N	0	0	189.218	0.570	10	30		ACEERN
Cn1ccc(C=NN2CCCC2=O)c1	769587967	582840270	/nfs/dbraw/zinc/84/02/70/582840270.db2.gz	BVUGDFUTQRDOQD-UHFFFAOYSA-N	0	0	191.234	0.981	10	30		ACEERN
C#CCN(CC#CC)Cc1cncnc1	769447743	582840353	/nfs/dbraw/zinc/84/03/53/582840353.db2.gz	KIIAXKYJHFNGAH-UHFFFAOYSA-N	0	0	199.257	0.935	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CC(=O)OCC	769657962	582840360	/nfs/dbraw/zinc/84/03/60/582840360.db2.gz	FJCQBYWZHWZXSZ-MRVPVSSYSA-N	0	0	197.234	0.420	10	30		ACEERN
Cn1cccc1C=NN1CCCC1=O	769587754	582840542	/nfs/dbraw/zinc/84/05/42/582840542.db2.gz	ANEXVPRCRHYSRZ-UHFFFAOYSA-N	0	0	191.234	0.981	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)Cn1ccnc1	769655798	582840546	/nfs/dbraw/zinc/84/05/46/582840546.db2.gz	ISVMXUBNSMGZFC-VIFPVBQESA-N	0	0	191.234	0.363	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)Cn1ccnc1	769655797	582840592	/nfs/dbraw/zinc/84/05/92/582840592.db2.gz	ISVMXUBNSMGZFC-SECBINFHSA-N	0	0	191.234	0.363	10	30		ACEERN
C[C@@H](/N=C/c1ccccc1O)C(N)=O	769728126	582840760	/nfs/dbraw/zinc/84/07/60/582840760.db2.gz	YQVTYAXEPMTDSQ-LFKKQGMHSA-N	0	0	192.218	0.685	10	30		ACEERN
C#CCN(CC#C)C(=O)CC1COC1	769710976	582840850	/nfs/dbraw/zinc/84/08/50/582840850.db2.gz	GQNFMMRTNMEEJK-UHFFFAOYSA-N	0	0	191.230	0.118	10	30		ACEERN
C[C@@H](/N=C\c1ccccc1O)C(N)=O	769728211	582840880	/nfs/dbraw/zinc/84/08/80/582840880.db2.gz	YQVTYAXEPMTDSQ-WCLCAVJRSA-N	0	0	192.218	0.685	10	30		ACEERN
C#C[C@H](C)N(C)CC(=O)NC(C)(C)C	769963445	582841314	/nfs/dbraw/zinc/84/13/14/582841314.db2.gz	SZPFCBGPTZRCFA-VIFPVBQESA-N	0	0	196.294	0.855	10	30		ACEERN
C#C[C@@H](C)N(C)CC(=O)NC(C)(C)C	769963442	582841553	/nfs/dbraw/zinc/84/15/53/582841553.db2.gz	SZPFCBGPTZRCFA-SECBINFHSA-N	0	0	196.294	0.855	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cnn(C)c1	770732816	582841796	/nfs/dbraw/zinc/84/17/96/582841796.db2.gz	JPISMDAZNSKQIY-SSDOTTSWSA-N	0	0	193.206	0.737	10	30		ACEERN
C#CCN1CCO[C@@H](COC(C)C)C1	770704584	582841878	/nfs/dbraw/zinc/84/18/78/582841878.db2.gz	FYHIOJPKCHRMIF-LLVKDONJSA-N	0	0	197.278	0.745	10	30		ACEERN
C#CCN1CCO[C@H](COC(C)C)C1	770704588	582841943	/nfs/dbraw/zinc/84/19/43/582841943.db2.gz	FYHIOJPKCHRMIF-NSHDSACASA-N	0	0	197.278	0.745	10	30		ACEERN
O=C1N=NCN1N=Cc1ccccc1	770621380	582841958	/nfs/dbraw/zinc/84/19/58/582841958.db2.gz	HNSBQQODBLBDFM-UHFFFAOYSA-N	0	0	188.190	0.866	10	30		ACEERN
N#Cc1nccn1C[C@@H]1CCOCO1	770637255	582842036	/nfs/dbraw/zinc/84/20/36/582842036.db2.gz	LOZSKQXKVLXPSM-QMMMGPOBSA-N	0	0	193.206	0.518	10	30		ACEERN
C=CCCC(=O)OCc1nncn1C	770732706	582842166	/nfs/dbraw/zinc/84/21/66/582842166.db2.gz	DPLLIMDTXSVQGT-UHFFFAOYSA-N	0	0	195.222	0.825	10	30		ACEERN
O=C1CNC(=O)N1N=Cc1ccoc1	770616134	582842323	/nfs/dbraw/zinc/84/23/23/582842323.db2.gz	LLQFOXOMJBJYLC-UHFFFAOYSA-N	0	0	193.162	0.165	10	30		ACEERN
N#Cc1nccn1C[C@H]1CCOCO1	770637250	582842340	/nfs/dbraw/zinc/84/23/40/582842340.db2.gz	LOZSKQXKVLXPSM-MRVPVSSYSA-N	0	0	193.206	0.518	10	30		ACEERN
CCc1cc(NC(=O)C=NOC)no1	809688856	582962049	/nfs/dbraw/zinc/96/20/49/582962049.db2.gz	QFTVSCIVMDICDC-UHFFFAOYSA-N	0	0	197.194	0.808	10	30		ACEERN
COCCC(=O)Cn1ccnc1C#N	770637427	582842417	/nfs/dbraw/zinc/84/24/17/582842417.db2.gz	POGIGRCSBFLTHP-UHFFFAOYSA-N	0	0	193.206	0.360	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cnn(C)c1	770732817	582842490	/nfs/dbraw/zinc/84/24/90/582842490.db2.gz	JPISMDAZNSKQIY-ZETCQYMHSA-N	0	0	193.206	0.737	10	30		ACEERN
C[C@H](C#N)COC(=O)[C@H]1COCCO1	770938157	582842693	/nfs/dbraw/zinc/84/26/93/582842693.db2.gz	SMXQHIYMXYOYPN-HTQZYQBOSA-N	0	0	199.206	0.105	10	30		ACEERN
C[C@H](C#N)COC(=O)c1ccnn1C	770935069	582842737	/nfs/dbraw/zinc/84/27/37/582842737.db2.gz	BTUYJMJFYFKEJY-SSDOTTSWSA-N	0	0	193.206	0.737	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1ccnn1C	770935070	582842833	/nfs/dbraw/zinc/84/28/33/582842833.db2.gz	BTUYJMJFYFKEJY-ZETCQYMHSA-N	0	0	193.206	0.737	10	30		ACEERN
C[C@@H](C#N)COC(=O)[C@H]1COCCO1	770938159	582842858	/nfs/dbraw/zinc/84/28/58/582842858.db2.gz	SMXQHIYMXYOYPN-JGVFFNPUSA-N	0	0	199.206	0.105	10	30		ACEERN
C[C@H](C#N)COC(=O)[C@@H]1COCCO1	770938160	582842972	/nfs/dbraw/zinc/84/29/72/582842972.db2.gz	SMXQHIYMXYOYPN-SFYZADRCSA-N	0	0	199.206	0.105	10	30		ACEERN
CC(=O)N[C@H](C)C(=O)OC[C@H](C)C#N	770929508	582842982	/nfs/dbraw/zinc/84/29/82/582842982.db2.gz	POQILJRRLHHHDI-RNFRBKRXSA-N	0	0	198.222	0.214	10	30		ACEERN
CC(=O)N(C)CC(=O)OC[C@@H](C)C#N	770927570	582843000	/nfs/dbraw/zinc/84/30/00/582843000.db2.gz	DEXQSCWHGIBVPA-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
CC(=O)N[C@@H](C)C(=O)OC[C@H](C)C#N	770929509	582843009	/nfs/dbraw/zinc/84/30/09/582843009.db2.gz	POQILJRRLHHHDI-RQJHMYQMSA-N	0	0	198.222	0.214	10	30		ACEERN
C[C@@H](C#N)COC(=O)[C@@H]1COCCO1	770938161	582843083	/nfs/dbraw/zinc/84/30/83/582843083.db2.gz	SMXQHIYMXYOYPN-YUMQZZPRSA-N	0	0	199.206	0.105	10	30		ACEERN
CC(=O)N[C@@H](C)C(=O)OC[C@@H](C)C#N	770929500	582843191	/nfs/dbraw/zinc/84/31/91/582843191.db2.gz	POQILJRRLHHHDI-BQBZGAKWSA-N	0	0	198.222	0.214	10	30		ACEERN
CC(=O)N(C)CC(=O)OC[C@H](C)C#N	770927552	582843207	/nfs/dbraw/zinc/84/32/07/582843207.db2.gz	DEXQSCWHGIBVPA-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
CC(=O)N[C@H](C)C(=O)OC[C@@H](C)C#N	770929506	582843228	/nfs/dbraw/zinc/84/32/28/582843228.db2.gz	POQILJRRLHHHDI-NKWVEPMBSA-N	0	0	198.222	0.214	10	30		ACEERN
C#CCCNC(=O)Nc1ccncn1	770763254	582843291	/nfs/dbraw/zinc/84/32/91/582843291.db2.gz	CIZLUNBBJLJQRG-UHFFFAOYSA-N	0	0	190.206	0.621	10	30		ACEERN
C[C@@H](CC#N)NN=C1CN(C)C[C@@H]1C	771884821	582847690	/nfs/dbraw/zinc/84/76/90/582847690.db2.gz	IWLIKNCHVDGZSV-IUCAKERBSA-N	0	0	194.282	0.816	10	30		ACEERN
C#CCOC(=O)c1cn(C)nc1CC	771157097	582844829	/nfs/dbraw/zinc/84/48/29/582844829.db2.gz	GMWBJPNBULEUIE-UHFFFAOYSA-N	0	0	192.218	0.773	10	30		ACEERN
C[C@@H](C#N)CNN=Cc1nccn1C	771102794	582844997	/nfs/dbraw/zinc/84/49/97/582844997.db2.gz	JPUGKIIDGKATOT-QMMMGPOBSA-N	0	0	191.238	0.503	10	30		ACEERN
C[C@H](C#N)CNN=Cc1nccn1C	771102793	582845068	/nfs/dbraw/zinc/84/50/68/582845068.db2.gz	JPUGKIIDGKATOT-MRVPVSSYSA-N	0	0	191.238	0.503	10	30		ACEERN
C=C(C)CON=C(N)Cn1cccn1	771653614	582846941	/nfs/dbraw/zinc/84/69/41/582846941.db2.gz	RZOUCABQNJHIAF-UHFFFAOYSA-N	0	0	194.238	0.958	10	30		ACEERN
C[C@H](CC#N)NC(=O)c1nccn1C	771751596	582847246	/nfs/dbraw/zinc/84/72/46/582847246.db2.gz	RVASVZAVTLVSOS-SSDOTTSWSA-N	0	0	192.222	0.452	10	30		ACEERN
C[C@@H](CC#N)NC(=O)c1nccn1C	771751599	582847291	/nfs/dbraw/zinc/84/72/91/582847291.db2.gz	RVASVZAVTLVSOS-ZETCQYMHSA-N	0	0	192.222	0.452	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1nccn1C	771888114	582847455	/nfs/dbraw/zinc/84/74/55/582847455.db2.gz	ZADJQDKYHOUKKH-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@H]1CN(C)CC1=NN[C@H](C)CC#N	771884818	582847580	/nfs/dbraw/zinc/84/75/80/582847580.db2.gz	IWLIKNCHVDGZSV-DTWKUNHWSA-N	0	0	194.282	0.816	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cnnn1C	771885004	582847677	/nfs/dbraw/zinc/84/76/77/582847677.db2.gz	HWUVPACEKAHRLN-SSDOTTSWSA-N	0	0	192.226	0.041	10	30		ACEERN
C[C@@H](CC#N)NN=C1C[C@@H](C)N(C)C1	771890622	582847739	/nfs/dbraw/zinc/84/77/39/582847739.db2.gz	UDTLOIYGTQLOGC-DTWKUNHWSA-N	0	0	194.282	0.958	10	30		ACEERN
C[C@@H](CC#N)NN=C1CN(C)C[C@H]1C	771884813	582847749	/nfs/dbraw/zinc/84/77/49/582847749.db2.gz	IWLIKNCHVDGZSV-BDAKNGLRSA-N	0	0	194.282	0.816	10	30		ACEERN
C#CCNC(=O)CCc1ccnn1C	771846733	582847881	/nfs/dbraw/zinc/84/78/81/582847881.db2.gz	PUXOFBPBAAJUJG-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
C[C@H](CC#N)NN=Cc1nccn1C	771888113	582847956	/nfs/dbraw/zinc/84/79/56/582847956.db2.gz	ZADJQDKYHOUKKH-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@H]1CC(=NN[C@H](C)CC#N)CN1C	771890619	582848011	/nfs/dbraw/zinc/84/80/11/582848011.db2.gz	UDTLOIYGTQLOGC-BDAKNGLRSA-N	0	0	194.282	0.958	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cnnn1C	771885024	582848041	/nfs/dbraw/zinc/84/80/41/582848041.db2.gz	HWUVPACEKAHRLN-ZETCQYMHSA-N	0	0	192.226	0.041	10	30		ACEERN
C[C@@H](CC#N)NN=C1C[C@H](C)N(C)C1	771890626	582848060	/nfs/dbraw/zinc/84/80/60/582848060.db2.gz	UDTLOIYGTQLOGC-IUCAKERBSA-N	0	0	194.282	0.958	10	30		ACEERN
C[C@H](CC#N)NN=C1CN(C)C[C@H]1C	771884825	582848096	/nfs/dbraw/zinc/84/80/96/582848096.db2.gz	IWLIKNCHVDGZSV-RKDXNWHRSA-N	0	0	194.282	0.816	10	30		ACEERN
C[C@H](CC#N)NN=C1C[C@@H](C)N(C)C1	771890629	582848101	/nfs/dbraw/zinc/84/81/01/582848101.db2.gz	UDTLOIYGTQLOGC-RKDXNWHRSA-N	0	0	194.282	0.958	10	30		ACEERN
C#CCN(c1cnc(C#N)cn1)C1CC1	772163238	582849033	/nfs/dbraw/zinc/84/90/33/582849033.db2.gz	CBGCTCPFWURPRP-UHFFFAOYSA-N	0	0	198.229	0.950	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCN(C)C1=O	772529489	582849750	/nfs/dbraw/zinc/84/97/50/582849750.db2.gz	CMFUJQUYTRGHDX-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCN(C)C1=O	772529493	582849944	/nfs/dbraw/zinc/84/99/44/582849944.db2.gz	CMFUJQUYTRGHDX-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
C=C(C)COC(=O)[C@H]1CCN(C)C1=O	772516141	582849957	/nfs/dbraw/zinc/84/99/57/582849957.db2.gz	BAEIUMMOXAFANV-QMMMGPOBSA-N	0	0	197.234	0.584	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1CCN(C)C1=O	772516140	582850305	/nfs/dbraw/zinc/85/03/05/582850305.db2.gz	BAEIUMMOXAFANV-MRVPVSSYSA-N	0	0	197.234	0.584	10	30		ACEERN
Cn1nccc1CCC(=O)OCC#N	772760835	582851206	/nfs/dbraw/zinc/85/12/06/582851206.db2.gz	VZONKTRZCJODLY-UHFFFAOYSA-N	0	0	193.206	0.419	10	30		ACEERN
C#CCOC(=O)CCc1ccnn1C	772766346	582851292	/nfs/dbraw/zinc/85/12/92/582851292.db2.gz	UDKGHTLAWIBDGZ-UHFFFAOYSA-N	0	0	192.218	0.529	10	30		ACEERN
C#CCOC(=O)c1cc(OC)n(C)n1	772633449	582851308	/nfs/dbraw/zinc/85/13/08/582851308.db2.gz	AWHCTXCXCIFSSF-UHFFFAOYSA-N	0	0	194.190	0.219	10	30		ACEERN
C=CCN(C(=O)CC(=O)NC)C(C)C	772837903	582851507	/nfs/dbraw/zinc/85/15/07/582851507.db2.gz	DASXWKRWDMOZIU-UHFFFAOYSA-N	0	0	198.266	0.546	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCOCC1CC1	772977109	582851511	/nfs/dbraw/zinc/85/15/11/582851511.db2.gz	RZDBEPGPAWWFAA-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C=CCOC(=O)[C@@H]1CN(CC)CCO1	805472298	582851811	/nfs/dbraw/zinc/85/18/11/582851811.db2.gz	BWAIAMYZKWRISJ-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@@H](C(C)C)C1	772903540	582851852	/nfs/dbraw/zinc/85/18/52/582851852.db2.gz	DXOYKWAXTMQMHG-NXEZZACHSA-N	0	0	195.262	0.939	10	30		ACEERN
C=CCOC(=O)[C@H]1CN(CC)CCO1	805472287	582851871	/nfs/dbraw/zinc/85/18/71/582851871.db2.gz	BWAIAMYZKWRISJ-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@H](C(C)C)C1	772903560	582851996	/nfs/dbraw/zinc/85/19/96/582851996.db2.gz	DXOYKWAXTMQMHG-ZJUUUORDSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@@H](C(C)C)C1	772903555	582852067	/nfs/dbraw/zinc/85/20/67/582852067.db2.gz	DXOYKWAXTMQMHG-VHSXEESVSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@H](C(C)C)C1	772903551	582852317	/nfs/dbraw/zinc/85/23/17/582852317.db2.gz	DXOYKWAXTMQMHG-UWVGGRQHSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)CCOCC1CC1	772977112	582852608	/nfs/dbraw/zinc/85/26/08/582852608.db2.gz	RZDBEPGPAWWFAA-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@@H](C)NC(=O)CNC(=O)CCC	772973418	582852819	/nfs/dbraw/zinc/85/28/19/582852819.db2.gz	YCXSGLLGSIBBNZ-MRVPVSSYSA-N	0	0	196.250	0.041	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1c[nH]nc1CC	772968533	582852911	/nfs/dbraw/zinc/85/29/11/582852911.db2.gz	JOXPDJIVRXMWSA-SSDOTTSWSA-N	0	0	191.234	0.724	10	30		ACEERN
C#C[C@H](C)NC(=O)CNC(=O)CCC	772973420	582852947	/nfs/dbraw/zinc/85/29/47/582852947.db2.gz	YCXSGLLGSIBBNZ-QMMMGPOBSA-N	0	0	196.250	0.041	10	30		ACEERN
C#C[C@H](C)NC(=O)c1c[nH]nc1CC	772968535	582852953	/nfs/dbraw/zinc/85/29/53/582852953.db2.gz	JOXPDJIVRXMWSA-ZETCQYMHSA-N	0	0	191.234	0.724	10	30		ACEERN
C[C@H]1CC(=NN2CCOCC2)CCO1	773185380	582853136	/nfs/dbraw/zinc/85/31/36/582853136.db2.gz	ALQSFJXCCKKUQH-VIFPVBQESA-N	0	0	198.266	0.874	10	30		ACEERN
C#CCCCCNC(=O)CC(=O)NC	773316947	582853196	/nfs/dbraw/zinc/85/31/96/582853196.db2.gz	MUVPJNHKYMVZKH-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
C#CCCNC(=O)NCCC(C)(C)O	773295961	582853528	/nfs/dbraw/zinc/85/35/28/582853528.db2.gz	ZLSPPQMSOOPPJL-UHFFFAOYSA-N	0	0	198.266	0.470	10	30		ACEERN
C[C@@H]1CC(=NN2CCOCC2)CCO1	773185377	582853917	/nfs/dbraw/zinc/85/39/17/582853917.db2.gz	ALQSFJXCCKKUQH-SECBINFHSA-N	0	0	198.266	0.874	10	30		ACEERN
C#CCCNC(=O)C1(CCOC)CC1	773058506	582853954	/nfs/dbraw/zinc/85/39/54/582853954.db2.gz	IBQMJOHNNFBSCP-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C=C(CC)COC(=O)[C@H]1CNC(=O)N1	773517154	582854161	/nfs/dbraw/zinc/85/41/61/582854161.db2.gz	CFVLAHSQAPYNIJ-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C(CC)COC(=O)[C@@H]1CNC(=O)N1	773517155	582854394	/nfs/dbraw/zinc/85/43/94/582854394.db2.gz	CFVLAHSQAPYNIJ-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C#C[C@H](C)NC(=O)NCC1(C)COC1	773611752	582854510	/nfs/dbraw/zinc/85/45/10/582854510.db2.gz	AFOLNWSJRFFAFH-QMMMGPOBSA-N	0	0	196.250	0.344	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H]1CCCOC1	773592325	582855117	/nfs/dbraw/zinc/85/51/17/582855117.db2.gz	FPABYJMCNQRWFC-BDAKNGLRSA-N	0	0	196.250	0.486	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H]1CCCOC1	773592327	582855130	/nfs/dbraw/zinc/85/51/30/582855130.db2.gz	FPABYJMCNQRWFC-DTWKUNHWSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)c1cc(C#N)ccn1	773713690	582855186	/nfs/dbraw/zinc/85/51/86/582855186.db2.gz	XQSBCBPSBODKBZ-UHFFFAOYSA-N	0	0	185.186	0.316	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H](CO)CC=C	773597121	582855200	/nfs/dbraw/zinc/85/52/00/582855200.db2.gz	FOFPOSKSRALNJX-BDAKNGLRSA-N	0	0	196.250	0.244	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](CO)CC=C	773597123	582855208	/nfs/dbraw/zinc/85/52/08/582855208.db2.gz	FOFPOSKSRALNJX-DTWKUNHWSA-N	0	0	196.250	0.244	10	30		ACEERN
C#CCNC(=O)c1oc(CO)cc1C	773708296	582855295	/nfs/dbraw/zinc/85/52/95/582855295.db2.gz	DTZLRNZSYZFZAK-UHFFFAOYSA-N	0	0	193.202	0.443	10	30		ACEERN
C#C[C@@H](C)NC(=O)NCC1(C)COC1	773611743	582855298	/nfs/dbraw/zinc/85/52/98/582855298.db2.gz	AFOLNWSJRFFAFH-MRVPVSSYSA-N	0	0	196.250	0.344	10	30		ACEERN
C#C[C@H](C)NC(=O)NCCOCC=C	773596633	582855402	/nfs/dbraw/zinc/85/54/02/582855402.db2.gz	MQHHSURVSMHFJF-VIFPVBQESA-N	0	0	196.250	0.510	10	30		ACEERN
C#C[C@@H](C)NC(=O)NCCOCC=C	773596624	582855469	/nfs/dbraw/zinc/85/54/69/582855469.db2.gz	MQHHSURVSMHFJF-SECBINFHSA-N	0	0	196.250	0.510	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H]1CCCOC1	773592328	582855490	/nfs/dbraw/zinc/85/54/90/582855490.db2.gz	FPABYJMCNQRWFC-IUCAKERBSA-N	0	0	196.250	0.486	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](CO)CC=C	773597125	582855516	/nfs/dbraw/zinc/85/55/16/582855516.db2.gz	FOFPOSKSRALNJX-RKDXNWHRSA-N	0	0	196.250	0.244	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H]1CCCOC1	773592330	582855560	/nfs/dbraw/zinc/85/55/60/582855560.db2.gz	FPABYJMCNQRWFC-RKDXNWHRSA-N	0	0	196.250	0.486	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H](CO)CC=C	773597124	582855651	/nfs/dbraw/zinc/85/56/51/582855651.db2.gz	FOFPOSKSRALNJX-IUCAKERBSA-N	0	0	196.250	0.244	10	30		ACEERN
CCONC(=O)c1cc(C#N)ccn1	773751319	582855943	/nfs/dbraw/zinc/85/59/43/582855943.db2.gz	NGJNTBHXULVETR-UHFFFAOYSA-N	0	0	191.190	0.635	10	30		ACEERN
C#CCCCCC(=O)OCCC(N)=O	773833744	582856126	/nfs/dbraw/zinc/85/61/26/582856126.db2.gz	IMLPYHWZEZZCSZ-UHFFFAOYSA-N	0	0	197.234	0.599	10	30		ACEERN
C#CCN(CC#N)C(=O)c1ccoc1	300786190	582856164	/nfs/dbraw/zinc/85/61/64/582856164.db2.gz	ARYMEVFTXLZZCJ-UHFFFAOYSA-N	0	0	188.186	0.879	10	30		ACEERN
CC#CCOC(=O)CCn1cccn1	773864198	582856334	/nfs/dbraw/zinc/85/63/34/582856334.db2.gz	KINAZIXGPOHDFF-UHFFFAOYSA-N	0	0	192.218	0.840	10	30		ACEERN
C#CCOC(=O)c1coc(COC)n1	773995952	582856969	/nfs/dbraw/zinc/85/69/69/582856969.db2.gz	JUFCKEBYDNHWKI-UHFFFAOYSA-N	0	0	195.174	0.611	10	30		ACEERN
C#CCOC(=O)c1coc(OCC)n1	773995507	582857005	/nfs/dbraw/zinc/85/70/05/582857005.db2.gz	DUZLOQDSPGNYJV-UHFFFAOYSA-N	0	0	195.174	0.863	10	30		ACEERN
CON=CC(=O)NC1(C#N)CCCC1	773930009	582857059	/nfs/dbraw/zinc/85/70/59/582857059.db2.gz	BEHVJPYIEMKQBF-UHFFFAOYSA-N	0	0	195.222	0.571	10	30		ACEERN
C#CCC(C)(C)C(=O)N1CC(CO)C1	773951095	582857224	/nfs/dbraw/zinc/85/72/24/582857224.db2.gz	ITEXHVAUQCPSCP-UHFFFAOYSA-N	0	0	195.262	0.487	10	30		ACEERN
C=CCNC(=O)N1CCOCC[C@H]1C	774551353	582859211	/nfs/dbraw/zinc/85/92/11/582859211.db2.gz	UCZCDZZRHBXUKB-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H]1CCN(C)C1=O	774105744	582857578	/nfs/dbraw/zinc/85/75/78/582857578.db2.gz	POSXKSVEQAUKRN-SFYZADRCSA-N	0	0	195.218	0.030	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H]1CCN(C)C1=O	774105740	582857605	/nfs/dbraw/zinc/85/76/05/582857605.db2.gz	POSXKSVEQAUKRN-HTQZYQBOSA-N	0	0	195.218	0.030	10	30		ACEERN
C#C[C@H](C)OC(=O)Cc1ccnn1C	774112179	582857641	/nfs/dbraw/zinc/85/76/41/582857641.db2.gz	ZORPPVQDDWRRCY-QMMMGPOBSA-N	0	0	192.218	0.528	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H]1COC(=O)N1	774093392	582857749	/nfs/dbraw/zinc/85/77/49/582857749.db2.gz	UCTODYMNCLHDHD-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CCN(C)C1=O	774105747	582857767	/nfs/dbraw/zinc/85/77/67/582857767.db2.gz	POSXKSVEQAUKRN-YUMQZZPRSA-N	0	0	195.218	0.030	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cc1ccnn1C	774112177	582857821	/nfs/dbraw/zinc/85/78/21/582857821.db2.gz	ZORPPVQDDWRRCY-MRVPVSSYSA-N	0	0	192.218	0.528	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H]1COC(=O)N1	774093393	582857860	/nfs/dbraw/zinc/85/78/60/582857860.db2.gz	UCTODYMNCLHDHD-ZETCQYMHSA-N	0	0	198.222	0.129	10	30		ACEERN
C[C@@H]1OCCC1=NN=c1cc[nH]n1C	774414713	582858243	/nfs/dbraw/zinc/85/82/43/582858243.db2.gz	QXEQYAYAMGJOSF-ZETCQYMHSA-N	0	0	194.238	0.419	10	30		ACEERN
CCC(COC)=NN=c1cc[nH]n1C	774412865	582858270	/nfs/dbraw/zinc/85/82/70/582858270.db2.gz	HPAZITCIFIDHGQ-UHFFFAOYSA-N	0	0	196.254	0.666	10	30		ACEERN
COC[C@H](C)C=NN=c1cc[nH]n1C	774408289	582858348	/nfs/dbraw/zinc/85/83/48/582858348.db2.gz	BARGPRPVMOGWQG-MRVPVSSYSA-N	0	0	196.254	0.522	10	30		ACEERN
Cn1[nH]ccc1=NN=C1CCCOC1	774410680	582858395	/nfs/dbraw/zinc/85/83/95/582858395.db2.gz	NRPMQJFCONPYFW-UHFFFAOYSA-N	0	0	194.238	0.420	10	30		ACEERN
CCOCC(C)=NN=c1cc[nH]n1C	774408842	582858519	/nfs/dbraw/zinc/85/85/19/582858519.db2.gz	FDQGKGZIRSANCR-UHFFFAOYSA-N	0	0	196.254	0.666	10	30		ACEERN
CCOCCON=Cc1ccnn1C	774435242	582858575	/nfs/dbraw/zinc/85/85/75/582858575.db2.gz	GEPVPPJQCRJANI-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
COC[C@@H](C)C=NN=c1cc[nH]n1C	774408313	582858580	/nfs/dbraw/zinc/85/85/80/582858580.db2.gz	BARGPRPVMOGWQG-QMMMGPOBSA-N	0	0	196.254	0.522	10	30		ACEERN
CO[C@@H](C)C(C)=NN=c1cc[nH]n1C	774414869	582858599	/nfs/dbraw/zinc/85/85/99/582858599.db2.gz	XIBQMEJRFRXTCL-QMMMGPOBSA-N	0	0	196.254	0.665	10	30		ACEERN
C[C@H]1OCCC1=NN=c1cc[nH]n1C	774414711	582858636	/nfs/dbraw/zinc/85/86/36/582858636.db2.gz	QXEQYAYAMGJOSF-SSDOTTSWSA-N	0	0	194.238	0.419	10	30		ACEERN
CCOCCON=Cc1cncn1C	774433994	582858642	/nfs/dbraw/zinc/85/86/42/582858642.db2.gz	BUFJNHKJAQYGRM-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
CO[C@H](C)C(C)=NN=c1cc[nH]n1C	774414868	582858692	/nfs/dbraw/zinc/85/86/92/582858692.db2.gz	XIBQMEJRFRXTCL-MRVPVSSYSA-N	0	0	196.254	0.665	10	30		ACEERN
CCOCCON=Cc1nccn1C	774418800	582858699	/nfs/dbraw/zinc/85/86/99/582858699.db2.gz	ZVBQGFGLLYMLIN-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
CON(C)C(=O)CN(C)[C@@H](C)CC#N	774543036	582858987	/nfs/dbraw/zinc/85/89/87/582858987.db2.gz	UMQZKKVQRUYKQO-QMMMGPOBSA-N	0	0	199.254	0.240	10	30		ACEERN
CON(C)C(=O)CN(C)[C@H](C)CC#N	774543028	582859002	/nfs/dbraw/zinc/85/90/02/582859002.db2.gz	UMQZKKVQRUYKQO-MRVPVSSYSA-N	0	0	199.254	0.240	10	30		ACEERN
CON(C)C(=O)CN(C)C[C@@H](C)C#N	774596006	582859056	/nfs/dbraw/zinc/85/90/56/582859056.db2.gz	GXZXRDJDBBUBKG-QMMMGPOBSA-N	0	0	199.254	0.098	10	30		ACEERN
C=C1CCN(CC(=O)N(C)OC)CC1	774619466	582859070	/nfs/dbraw/zinc/85/90/70/582859070.db2.gz	XPGJEYZQXSNMKH-UHFFFAOYSA-N	0	0	198.266	0.658	10	30		ACEERN
C#CCNC(=O)N1CCOCC[C@@H]1C	774551753	582859079	/nfs/dbraw/zinc/85/90/79/582859079.db2.gz	XTFNEXLZOALERS-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCNC(=O)N1CCOCC[C@H]1C	774551749	582859227	/nfs/dbraw/zinc/85/92/27/582859227.db2.gz	XTFNEXLZOALERS-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C=CCCC(=O)OC[C@H]1CCNC1=O	774714968	582859257	/nfs/dbraw/zinc/85/92/57/582859257.db2.gz	TVNKQJFXBCBHKH-MRVPVSSYSA-N	0	0	197.234	0.632	10	30		ACEERN
C#CCN1CCO[C@H](C(=O)C2CC2)C1	775927355	582864351	/nfs/dbraw/zinc/86/43/51/582864351.db2.gz	IQWKGCPGOSWVKY-JTQLQIEISA-N	0	0	193.246	0.300	10	30		ACEERN
C=CCCC(=O)OC[C@@H]1CCNC1=O	774714969	582859328	/nfs/dbraw/zinc/85/93/28/582859328.db2.gz	TVNKQJFXBCBHKH-QMMMGPOBSA-N	0	0	197.234	0.632	10	30		ACEERN
CCN(CCC#N)CC(=O)N(C)OC	774541357	582859435	/nfs/dbraw/zinc/85/94/35/582859435.db2.gz	NCQFGYXBBZBBKS-UHFFFAOYSA-N	0	0	199.254	0.242	10	30		ACEERN
CON(C)C(=O)CN(C)C[C@H](C)C#N	774596005	582859475	/nfs/dbraw/zinc/85/94/75/582859475.db2.gz	GXZXRDJDBBUBKG-MRVPVSSYSA-N	0	0	199.254	0.098	10	30		ACEERN
C=CCNC(=O)N1CCOCC[C@@H]1C	774551357	582859590	/nfs/dbraw/zinc/85/95/90/582859590.db2.gz	UCZCDZZRHBXUKB-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCN(CC(=O)N(C)OC)C1CC1	774775236	582859981	/nfs/dbraw/zinc/85/99/81/582859981.db2.gz	LHNYIOORJIEBOS-UHFFFAOYSA-N	0	0	198.266	0.657	10	30		ACEERN
CCn1nccc1C(=O)O[C@@H](C)C#N	775018449	582861457	/nfs/dbraw/zinc/86/14/57/582861457.db2.gz	DVHYYRDNFRLCEF-ZETCQYMHSA-N	0	0	193.206	0.972	10	30		ACEERN
CCn1nccc1C(=O)O[C@H](C)C#N	775018448	582861762	/nfs/dbraw/zinc/86/17/62/582861762.db2.gz	DVHYYRDNFRLCEF-SSDOTTSWSA-N	0	0	193.206	0.972	10	30		ACEERN
C#CCCNC(=O)c1noc(CC)n1	775389648	582862532	/nfs/dbraw/zinc/86/25/32/582862532.db2.gz	PMSAMKRYYMVXLP-UHFFFAOYSA-N	0	0	193.206	0.385	10	30		ACEERN
C#CCCNC(=O)c1ccnn1CC	775459718	582862695	/nfs/dbraw/zinc/86/26/95/582862695.db2.gz	NRFBIROZAMNDSD-UHFFFAOYSA-N	0	0	191.234	0.656	10	30		ACEERN
C#CCN1CCN(C(C)=O)CC1(C)C	775563749	582862918	/nfs/dbraw/zinc/86/29/18/582862918.db2.gz	GZDBCNVYDDSPKS-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
C[C@H]1CCOCCN1C(=O)[C@H](C)C#N	775597730	582863116	/nfs/dbraw/zinc/86/31/16/582863116.db2.gz	LLNKOWJXCUJEPX-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCCNC(=O)COCCCOC	775738347	582863151	/nfs/dbraw/zinc/86/31/51/582863151.db2.gz	BBUVVZVDQITOLF-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCOCC[C@@H]1C	775597732	582863185	/nfs/dbraw/zinc/86/31/85/582863185.db2.gz	LLNKOWJXCUJEPX-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCCNC(=O)Nc1ccnn1C	775751870	582863254	/nfs/dbraw/zinc/86/32/54/582863254.db2.gz	PTONUXZJGNIGNZ-UHFFFAOYSA-N	0	0	192.222	0.565	10	30		ACEERN
C#CCN1CC[C@@H](C)C[C@@H]1C(=O)OC	775805089	582863319	/nfs/dbraw/zinc/86/33/19/582863319.db2.gz	AVWNPXGOADIXJB-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCOCC[C@H]1C	775597733	582863392	/nfs/dbraw/zinc/86/33/92/582863392.db2.gz	LLNKOWJXCUJEPX-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN1CC[C@H](C)C[C@@H]1C(=O)OC	775805091	582863487	/nfs/dbraw/zinc/86/34/87/582863487.db2.gz	AVWNPXGOADIXJB-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCOCC[C@H]1C	775597731	582863562	/nfs/dbraw/zinc/86/35/62/582863562.db2.gz	LLNKOWJXCUJEPX-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN1CC[C@@H](C)C[C@H]1C(=O)OC	775805092	582863601	/nfs/dbraw/zinc/86/36/01/582863601.db2.gz	AVWNPXGOADIXJB-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN1CC[C@H](C)C[C@H]1C(=O)OC	775805090	582863808	/nfs/dbraw/zinc/86/38/08/582863808.db2.gz	AVWNPXGOADIXJB-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCNC(=O)c1coc(COC)n1	775767221	582863820	/nfs/dbraw/zinc/86/38/20/582863820.db2.gz	NAORYXGSHYUCEK-UHFFFAOYSA-N	0	0	194.190	0.184	10	30		ACEERN
C=C[C@@H](CC)OC(=O)CN(C)C(C)=O	776103769	582864170	/nfs/dbraw/zinc/86/41/70/582864170.db2.gz	JNXULQPSEZLZHT-VIFPVBQESA-N	0	0	199.250	0.973	10	30		ACEERN
C#CCN1CCO[C@@H](C(=O)C2CC2)C1	775927356	582864669	/nfs/dbraw/zinc/86/46/69/582864669.db2.gz	IQWKGCPGOSWVKY-SNVBAGLBSA-N	0	0	193.246	0.300	10	30		ACEERN
C=C[C@H](CC)OC(=O)CN(C)C(C)=O	776103694	582864684	/nfs/dbraw/zinc/86/46/84/582864684.db2.gz	JNXULQPSEZLZHT-SECBINFHSA-N	0	0	199.250	0.973	10	30		ACEERN
CC#CCOC(=O)CCCCC(N)=O	805563002	582864965	/nfs/dbraw/zinc/86/49/65/582864965.db2.gz	ZRELGMSNGWDGOX-UHFFFAOYSA-N	0	0	197.234	0.599	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@@H](C)C1	776323959	582865115	/nfs/dbraw/zinc/86/51/15/582865115.db2.gz	YNLHUTGCTPZSSF-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@H](C)C1	776323961	582865279	/nfs/dbraw/zinc/86/52/79/582865279.db2.gz	YNLHUTGCTPZSSF-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@@H](C)C1	776323960	582865291	/nfs/dbraw/zinc/86/52/91/582865291.db2.gz	YNLHUTGCTPZSSF-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@H](C)C1	776323942	582865538	/nfs/dbraw/zinc/86/55/38/582865538.db2.gz	YNLHUTGCTPZSSF-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)Nc1ccnnc1C	776492000	582865978	/nfs/dbraw/zinc/86/59/78/582865978.db2.gz	DEIVOJKIHUYTMM-UHFFFAOYSA-N	0	0	190.206	0.540	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)NCCC#N	300850359	582866026	/nfs/dbraw/zinc/86/60/26/582866026.db2.gz	LQDSHNYYQAKEOC-BDAKNGLRSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)NCCC#N	300850374	582866052	/nfs/dbraw/zinc/86/60/52/582866052.db2.gz	LQDSHNYYQAKEOC-RKDXNWHRSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H]1COCC[C@H]1C(=O)NCCC#N	300850364	582865896	/nfs/dbraw/zinc/86/58/96/582865896.db2.gz	LQDSHNYYQAKEOC-DTWKUNHWSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)NCCC#N	300850369	582866285	/nfs/dbraw/zinc/86/62/85/582866285.db2.gz	LQDSHNYYQAKEOC-IUCAKERBSA-N	0	0	196.250	0.689	10	30		ACEERN
COC[C@H](C)C=Nn1ccccc1=O	776787546	582867338	/nfs/dbraw/zinc/86/73/38/582867338.db2.gz	XDOMTWUQXMWGBZ-SECBINFHSA-N	0	0	194.234	0.965	10	30		ACEERN
COC[C@@H](C)C=Nn1ccccc1=O	776787548	582867400	/nfs/dbraw/zinc/86/74/00/582867400.db2.gz	XDOMTWUQXMWGBZ-VIFPVBQESA-N	0	0	194.234	0.965	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)COCC	777526743	582867617	/nfs/dbraw/zinc/86/76/17/582867617.db2.gz	JSSRPHLGVYUTBF-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCNC(=O)/C=C/c1ccncn1	777857805	582867910	/nfs/dbraw/zinc/86/79/10/582867910.db2.gz	PISRDCBQFHYECD-ONEGZZNKSA-N	0	0	187.202	0.239	10	30		ACEERN
C#CCNC(=O)/C=C\c1ccncn1	777857790	582868016	/nfs/dbraw/zinc/86/80/16/582868016.db2.gz	PISRDCBQFHYECD-ARJAWSKDSA-N	0	0	187.202	0.239	10	30		ACEERN
CC#CCON=C(N)c1cccnc1	777751501	582868162	/nfs/dbraw/zinc/86/81/62/582868162.db2.gz	LNTRWNGQRPYFSW-UHFFFAOYSA-N	0	0	189.218	0.951	10	30		ACEERN
C=CCNC(=O)/C=C\c1ccncn1	777837256	582868206	/nfs/dbraw/zinc/86/82/06/582868206.db2.gz	CKZGPJAICRTYMN-ARJAWSKDSA-N	0	0	189.218	0.792	10	30		ACEERN
C=CCNC(=O)/C=C/c1ccncn1	777837258	582868295	/nfs/dbraw/zinc/86/82/95/582868295.db2.gz	CKZGPJAICRTYMN-ONEGZZNKSA-N	0	0	189.218	0.792	10	30		ACEERN
COC[C@@H](C)NN=Cc1nccn1C	777893863	582868996	/nfs/dbraw/zinc/86/89/96/582868996.db2.gz	WIHNJQAFHRRKQQ-MRVPVSSYSA-N	0	0	196.254	0.379	10	30		ACEERN
C#CCNC(=O)NCC1(CCO)CC1	777911229	582869153	/nfs/dbraw/zinc/86/91/53/582869153.db2.gz	OJRXWIYRKQBDCC-UHFFFAOYSA-N	0	0	196.250	0.081	10	30		ACEERN
COC[C@H](C)NN=Cc1nccn1C	777893864	582869269	/nfs/dbraw/zinc/86/92/69/582869269.db2.gz	WIHNJQAFHRRKQQ-QMMMGPOBSA-N	0	0	196.254	0.379	10	30		ACEERN
C#CCOCCOC(=O)C1CC(=O)C1	778315388	582869782	/nfs/dbraw/zinc/86/97/82/582869782.db2.gz	BSEUYTGQSVPPQM-UHFFFAOYSA-N	0	0	196.202	0.159	10	30		ACEERN
CC#CCN1CCC[C@@]12CCOC2=O	778243160	582869888	/nfs/dbraw/zinc/86/98/88/582869888.db2.gz	BEYOVKJPPZKJIQ-NSHDSACASA-N	0	0	193.246	0.791	10	30		ACEERN
C#CCN1CCN(CC(C)C)C(=O)C1	778259794	582870218	/nfs/dbraw/zinc/87/02/18/582870218.db2.gz	FBPIBQUGYDBXFR-UHFFFAOYSA-N	0	0	194.278	0.420	10	30		ACEERN
CC#CCN1CCC[C@]12CCOC2=O	778243157	582870297	/nfs/dbraw/zinc/87/02/97/582870297.db2.gz	BEYOVKJPPZKJIQ-LLVKDONJSA-N	0	0	193.246	0.791	10	30		ACEERN
C#CCCNC(=O)N[C@@H](CO)C1CC1	778669985	582870578	/nfs/dbraw/zinc/87/05/78/582870578.db2.gz	LFISNEBQNIDXMD-VIFPVBQESA-N	0	0	196.250	0.080	10	30		ACEERN
C#CCCNC(=O)N[C@H](CO)C(C)C	778670784	582870600	/nfs/dbraw/zinc/87/06/00/582870600.db2.gz	QGJANCXYBNMSFD-SECBINFHSA-N	0	0	198.266	0.326	10	30		ACEERN
C#CCCNC(=O)N[C@H](CO)C1CC1	778669984	582871169	/nfs/dbraw/zinc/87/11/69/582871169.db2.gz	LFISNEBQNIDXMD-SECBINFHSA-N	0	0	196.250	0.080	10	30		ACEERN
C=CC(=O)NCCC(=O)NCC(=C)C	779126214	582871697	/nfs/dbraw/zinc/87/16/97/582871697.db2.gz	UECHWTHBXXLNNE-UHFFFAOYSA-N	0	0	196.250	0.371	10	30		ACEERN
C=CCN(C)C(=O)CCNC(=O)C=C	779124625	582872031	/nfs/dbraw/zinc/87/20/31/582872031.db2.gz	RDZRXOLNJMMYIK-UHFFFAOYSA-N	0	0	196.250	0.323	10	30		ACEERN
C#CC(=O)Nc1cccc(OC)c1O	779063492	582872381	/nfs/dbraw/zinc/87/23/81/582872381.db2.gz	BUTCIQHRENTDHZ-UHFFFAOYSA-N	0	0	191.186	0.973	10	30		ACEERN
C=CCNC(=O)N1CC[C@](O)(CC)C1	779509973	582873330	/nfs/dbraw/zinc/87/33/30/582873330.db2.gz	ZAPLXIUTBMQHCN-SNVBAGLBSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)N1CC[C@@](O)(CC)C1	779509972	582873891	/nfs/dbraw/zinc/87/38/91/582873891.db2.gz	ZAPLXIUTBMQHCN-JTQLQIEISA-N	0	0	198.266	0.729	10	30		ACEERN
CC[C@H](CO)C(=O)N[C@@H](C#N)C1CC1	779626071	582874204	/nfs/dbraw/zinc/87/42/04/582874204.db2.gz	CXNLGYRMSQMJHE-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCNC(=O)CCCCC(=O)OC	779620341	582874254	/nfs/dbraw/zinc/87/42/54/582874254.db2.gz	MJKRBXFAHFWWKL-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
CC[C@@H](CO)C(=O)N[C@H](C#N)C1CC1	779626073	582874449	/nfs/dbraw/zinc/87/44/49/582874449.db2.gz	CXNLGYRMSQMJHE-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](CC)CO	779643259	582874517	/nfs/dbraw/zinc/87/45/17/582874517.db2.gz	OTAURSZNSGWEDJ-SNVBAGLBSA-N	0	0	193.246	0.100	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](CC)CO	779643258	582874542	/nfs/dbraw/zinc/87/45/42/582874542.db2.gz	OTAURSZNSGWEDJ-JTQLQIEISA-N	0	0	193.246	0.100	10	30		ACEERN
CC[C@H](CO)C(=O)N[C@H](C#N)C1CC1	779626074	582874643	/nfs/dbraw/zinc/87/46/43/582874643.db2.gz	CXNLGYRMSQMJHE-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
CC[C@@H](CO)C(=O)N[C@@H](C#N)C1CC1	779626072	582874723	/nfs/dbraw/zinc/87/47/23/582874723.db2.gz	CXNLGYRMSQMJHE-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCCNC(=O)C(C)(C)OC(C)=O	779779871	582875393	/nfs/dbraw/zinc/87/53/93/582875393.db2.gz	LYCZXEYYIKUZDX-UHFFFAOYSA-N	0	0	197.234	0.468	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1[C@H]2CCCO[C@H]21	780123606	582875776	/nfs/dbraw/zinc/87/57/76/582875776.db2.gz	QLTNMCJWLIOVTF-FNCVBFRFSA-N	0	0	195.218	0.867	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	780123607	582875971	/nfs/dbraw/zinc/87/59/71/582875971.db2.gz	QLTNMCJWLIOVTF-XAVMHZPKSA-N	0	0	195.218	0.867	10	30		ACEERN
C#C[C@H](C)NC(=O)CCCCC(N)=O	779846130	582875986	/nfs/dbraw/zinc/87/59/86/582875986.db2.gz	UUAIIEFXYBXTFO-QMMMGPOBSA-N	0	0	196.250	0.170	10	30		ACEERN
C#CCCNC(=O)NCCOCC=C	780013334	582876041	/nfs/dbraw/zinc/87/60/41/582876041.db2.gz	DEEZDPAKHCXLDM-UHFFFAOYSA-N	0	0	196.250	0.512	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCCCC(N)=O	779846129	582876054	/nfs/dbraw/zinc/87/60/54/582876054.db2.gz	UUAIIEFXYBXTFO-MRVPVSSYSA-N	0	0	196.250	0.170	10	30		ACEERN
C#CCOC(=O)c1ccc(OC)nc1	805650386	582876169	/nfs/dbraw/zinc/87/61/69/582876169.db2.gz	FGQYOGRRQHVLJG-UHFFFAOYSA-N	0	0	191.186	0.880	10	30		ACEERN
C#CCCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	779945055	582876243	/nfs/dbraw/zinc/87/62/43/582876243.db2.gz	VDQMBKWKHPUIOZ-AEJSXWLSSA-N	0	0	193.246	0.551	10	30		ACEERN
C#CCOC(=O)C(=O)c1cccn1C	805651101	582876340	/nfs/dbraw/zinc/87/63/40/582876340.db2.gz	HQNKGIIHALDNPY-UHFFFAOYSA-N	0	0	191.186	0.384	10	30		ACEERN
C1COCC(=NN[C@@H]2CCCOC2)C1	780261047	582876558	/nfs/dbraw/zinc/87/65/58/582876558.db2.gz	QUGOHVIDXUBASC-SECBINFHSA-N	0	0	198.266	0.921	10	30		ACEERN
C1COCC(=NN[C@H]2CCCOC2)C1	780261055	582876915	/nfs/dbraw/zinc/87/69/15/582876915.db2.gz	QUGOHVIDXUBASC-VIFPVBQESA-N	0	0	198.266	0.921	10	30		ACEERN
CC#CCOC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	780125178	582876954	/nfs/dbraw/zinc/87/69/54/582876954.db2.gz	WIDPULYSWYKNTJ-AEJSXWLSSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	780385351	582877322	/nfs/dbraw/zinc/87/73/22/582877322.db2.gz	PYDFJDQLHPYCSP-QEYWKRMJSA-N	0	0	194.230	0.976	10	30		ACEERN
CNC(=O)[C@@H](O)c1ccc(C#N)cc1	780419422	582877687	/nfs/dbraw/zinc/87/76/87/582877687.db2.gz	JJUJCNYPCUQJOH-VIFPVBQESA-N	0	0	190.202	0.338	10	30		ACEERN
C#CCCN1CCN(C(C)C)C(=O)C1	780369528	582877822	/nfs/dbraw/zinc/87/78/22/582877822.db2.gz	HTBZBUVOFSHOTK-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
CNC(=O)[C@H](O)c1ccc(C#N)cc1	780419421	582877846	/nfs/dbraw/zinc/87/78/46/582877846.db2.gz	JJUJCNYPCUQJOH-SECBINFHSA-N	0	0	190.202	0.338	10	30		ACEERN
CC(=NNCC(N)=O)[C@@]1(C)CCCO1	782272412	582883316	/nfs/dbraw/zinc/88/33/16/582883316.db2.gz	QLNKHHKXPHJWMA-SECBINFHSA-N	0	0	199.254	0.006	10	30		ACEERN
C=CCOCCNC(=O)C1=COCC1	780752401	582878285	/nfs/dbraw/zinc/87/82/85/582878285.db2.gz	MRWJWQISRRSPKV-UHFFFAOYSA-N	0	0	197.234	0.609	10	30		ACEERN
Cc1nc(F)ccc1C=NNC(N)=[NH2+]	782188812	582883319	/nfs/dbraw/zinc/88/33/19/582883319.db2.gz	YMYLUGYNXQMNND-UHFFFAOYSA-N	0	0	195.201	0.346	10	30		ACEERN
C#CCCNC(=O)CCCC(=O)NC	780704671	582878683	/nfs/dbraw/zinc/87/86/83/582878683.db2.gz	ZOOOIVQFJYPWHN-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H]1CCC(=O)O1	781193499	582879965	/nfs/dbraw/zinc/87/99/65/582879965.db2.gz	KPZIFTNRGKLZEU-RNFRBKRXSA-N	0	0	197.190	0.537	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@H]1CCC(=O)O1	781193498	582880067	/nfs/dbraw/zinc/88/00/67/582880067.db2.gz	KPZIFTNRGKLZEU-NKWVEPMBSA-N	0	0	197.190	0.537	10	30		ACEERN
C=C[C@@H](C)OC(=O)CN1CCOCC1	781576294	582880474	/nfs/dbraw/zinc/88/04/74/582880474.db2.gz	HOJPZSFPKSNXJC-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C=C[C@H](C)OC(=O)CN1CCOCC1	781576295	582880499	/nfs/dbraw/zinc/88/04/99/582880499.db2.gz	HOJPZSFPKSNXJC-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H]1CCNC(=O)C1	781568683	582880520	/nfs/dbraw/zinc/88/05/20/582880520.db2.gz	MBRYAHHXCIWTQO-SFYZADRCSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1CCNC(=O)C1	781568685	582880764	/nfs/dbraw/zinc/88/07/64/582880764.db2.gz	MBRYAHHXCIWTQO-YUMQZZPRSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@H](C)OC(=O)CCc1nnc[nH]1	781576366	582880767	/nfs/dbraw/zinc/88/07/67/582880767.db2.gz	JNOOIUUJVHXKJG-ZETCQYMHSA-N	0	0	195.222	0.855	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1CCNC(=O)C1	781568681	582880784	/nfs/dbraw/zinc/88/07/84/582880784.db2.gz	MBRYAHHXCIWTQO-JGVFFNPUSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@@H](C)OC(=O)CCc1nnc[nH]1	781576365	582880953	/nfs/dbraw/zinc/88/09/53/582880953.db2.gz	JNOOIUUJVHXKJG-SSDOTTSWSA-N	0	0	195.222	0.855	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1CCNC(=O)C1	781568680	582880975	/nfs/dbraw/zinc/88/09/75/582880975.db2.gz	MBRYAHHXCIWTQO-HTQZYQBOSA-N	0	0	197.234	0.630	10	30		ACEERN
C=C[C@@H](C)OC(=O)c1nnn(C)c1C	781580523	582881137	/nfs/dbraw/zinc/88/11/37/582881137.db2.gz	PCMMMFBFLYEHTC-ZCFIWIBFSA-N	0	0	195.222	0.855	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1CCC(=O)N1C	781580565	582881254	/nfs/dbraw/zinc/88/12/54/582881254.db2.gz	QXUOHLXMYUEPIV-SFYZADRCSA-N	0	0	197.234	0.725	10	30		ACEERN
C=C[C@H](C)OC(=O)c1nnn(C)c1C	781580522	582881445	/nfs/dbraw/zinc/88/14/45/582881445.db2.gz	PCMMMFBFLYEHTC-LURJTMIESA-N	0	0	195.222	0.855	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1CCC(=O)N1C	781580566	582881564	/nfs/dbraw/zinc/88/15/64/582881564.db2.gz	QXUOHLXMYUEPIV-YUMQZZPRSA-N	0	0	197.234	0.725	10	30		ACEERN
C#CCOC(=O)c1cnccc1C#N	805716178	582882290	/nfs/dbraw/zinc/88/22/90/582882290.db2.gz	BBEIVUBSPIFSPV-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
Cc1ccn2ncc(C(=O)NO)c2n1	782169377	582882462	/nfs/dbraw/zinc/88/24/62/582882462.db2.gz	KYMRNTRNKVFNQD-UHFFFAOYSA-N	0	0	192.178	0.157	10	30		ACEERN
O=C(Cn1ncc2ccccc21)NO	782169119	582882645	/nfs/dbraw/zinc/88/26/45/582882645.db2.gz	DXPRQLHJSYLJQH-UHFFFAOYSA-N	0	0	191.190	0.542	10	30		ACEERN
Cn1nnc2ccc(C(=O)NO)cc21	782172824	582882752	/nfs/dbraw/zinc/88/27/52/582882752.db2.gz	BTNMHDCIHISCAA-UHFFFAOYSA-N	0	0	192.178	0.087	10	30		ACEERN
C#CCCN(CC)Cc1cn(C)nn1	782104023	582882837	/nfs/dbraw/zinc/88/28/37/582882837.db2.gz	ZMYSWZDBCBJOTH-UHFFFAOYSA-N	0	0	192.266	0.660	10	30		ACEERN
CC#CCCOC(=O)c1cnn(C)c1	782146591	582883007	/nfs/dbraw/zinc/88/30/07/582883007.db2.gz	DEXRLLOPRGBFOS-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
C=CCNC(=O)N1C[C@@H]2C[C@]2(CO)C1	782197229	582883742	/nfs/dbraw/zinc/88/37/42/582883742.db2.gz	JFRBFQOJIAGHAG-WCBMZHEXSA-N	0	0	196.250	0.196	10	30		ACEERN
C=CCNC(=O)N1C[C@H]2C[C@@]2(CO)C1	782197227	582883764	/nfs/dbraw/zinc/88/37/64/582883764.db2.gz	JFRBFQOJIAGHAG-SCZZXKLOSA-N	0	0	196.250	0.196	10	30		ACEERN
CC(=NNCC(N)=O)[C@]1(C)CCCO1	782272413	582883797	/nfs/dbraw/zinc/88/37/97/582883797.db2.gz	QLNKHHKXPHJWMA-VIFPVBQESA-N	0	0	199.254	0.006	10	30		ACEERN
C#CCOC(=O)Cn1nc(C)cc1C	805723985	582884324	/nfs/dbraw/zinc/88/43/24/582884324.db2.gz	VEGVFYGXBAHDGU-UHFFFAOYSA-N	0	0	192.218	0.676	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cc1ccn(C)n1	782608482	582884937	/nfs/dbraw/zinc/88/49/37/582884937.db2.gz	QDGHZRAAYKLGPL-MRVPVSSYSA-N	0	0	192.218	0.528	10	30		ACEERN
C[C@@H]1CN(C)C(=O)CN1CCCC#N	782591314	582885132	/nfs/dbraw/zinc/88/51/32/582885132.db2.gz	DARATQFJLDHWKK-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
C#C[C@@H](OC(=O)C1(C)COC1)C1CC1	782626624	582885165	/nfs/dbraw/zinc/88/51/65/582885165.db2.gz	QLFOMGBGHLKBIA-SECBINFHSA-N	0	0	194.230	0.978	10	30		ACEERN
CC#CCCN1CC(=O)N(C)C[C@H]1C	782582693	582885231	/nfs/dbraw/zinc/88/52/31/582885231.db2.gz	FDTSXOKLAJRDJX-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
C[C@H]1CN(C)C(=O)CN1CCCC#N	782591315	582885273	/nfs/dbraw/zinc/88/52/73/582885273.db2.gz	DARATQFJLDHWKK-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C#C[C@H](C)OC(=O)Cc1ccn(C)n1	782608483	582885339	/nfs/dbraw/zinc/88/53/39/582885339.db2.gz	QDGHZRAAYKLGPL-QMMMGPOBSA-N	0	0	192.218	0.528	10	30		ACEERN
C#C[C@H](OC(=O)C1(C)COC1)C1CC1	782626629	582885583	/nfs/dbraw/zinc/88/55/83/582885583.db2.gz	QLFOMGBGHLKBIA-VIFPVBQESA-N	0	0	194.230	0.978	10	30		ACEERN
CC#CCCN1CC(=O)N(C)C[C@@H]1C	782582691	582885616	/nfs/dbraw/zinc/88/56/16/582885616.db2.gz	FDTSXOKLAJRDJX-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCNC(=O)N(C)CC1(CO)CC1	782928167	582886617	/nfs/dbraw/zinc/88/66/17/582886617.db2.gz	ZRLXYZXUHGWZCQ-UHFFFAOYSA-N	0	0	196.250	0.034	10	30		ACEERN
C=CCNC(=O)N(C)CC1(CO)CC1	782909440	582886673	/nfs/dbraw/zinc/88/66/73/582886673.db2.gz	FGNNOWYXLRGFKC-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCCOCC1	783480410	582887086	/nfs/dbraw/zinc/88/70/86/582887086.db2.gz	WEIMURCZHCZSGF-JTQLQIEISA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCCOCC1	783480411	582887404	/nfs/dbraw/zinc/88/74/04/582887404.db2.gz	WEIMURCZHCZSGF-SNVBAGLBSA-N	0	0	195.262	0.943	10	30		ACEERN
CC(=NN1CCOCC1)[C@@H]1CCCO1	783776373	582888790	/nfs/dbraw/zinc/88/87/90/582888790.db2.gz	CBSWDBKXTCOTHI-JTQLQIEISA-N	0	0	198.266	0.874	10	30		ACEERN
C#CCNC(=O)NCC[C@@H]1CCOC1	783735451	582888928	/nfs/dbraw/zinc/88/89/28/582888928.db2.gz	CGHWYFDEXXLREG-SECBINFHSA-N	0	0	196.250	0.345	10	30		ACEERN
CC(=NN1CCOCC1)[C@H]1CCCO1	783776375	582889038	/nfs/dbraw/zinc/88/90/38/582889038.db2.gz	CBSWDBKXTCOTHI-SNVBAGLBSA-N	0	0	198.266	0.874	10	30		ACEERN
C#CCNC(=O)NCC[C@H]1CCOC1	783735452	582889067	/nfs/dbraw/zinc/88/90/67/582889067.db2.gz	CGHWYFDEXXLREG-VIFPVBQESA-N	0	0	196.250	0.345	10	30		ACEERN
Cn1ccnc1C(=O)NCCCC#N	783923890	582889329	/nfs/dbraw/zinc/88/93/29/582889329.db2.gz	BCJUMIBUPSPWFC-UHFFFAOYSA-N	0	0	192.222	0.454	10	30		ACEERN
C#CCOCCNC(=O)N[C@@H]1C[C@H]1C	784265936	582889987	/nfs/dbraw/zinc/88/99/87/582889987.db2.gz	BRFMOLOSCYFJQU-RKDXNWHRSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCOCCNC(=O)C(C)(C)OC	784601150	582890545	/nfs/dbraw/zinc/89/05/45/582890545.db2.gz	MLBRRNBLSYWCBC-UHFFFAOYSA-N	0	0	199.250	0.177	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1CCC(=O)N1C	784878015	582890591	/nfs/dbraw/zinc/89/05/91/582890591.db2.gz	DCMIXAKHUMFKDV-YUMQZZPRSA-N	0	0	195.218	0.172	10	30		ACEERN
C#CCOCCNC(=O)/C=C\C1CC1	784596194	582890649	/nfs/dbraw/zinc/89/06/49/582890649.db2.gz	YGVZUBCDAOHQQY-WAYWQWQTSA-N	0	0	193.246	0.719	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H]1CCC(=O)N1C	784878014	582891129	/nfs/dbraw/zinc/89/11/29/582891129.db2.gz	DCMIXAKHUMFKDV-SFYZADRCSA-N	0	0	195.218	0.172	10	30		ACEERN
C=CCCOC(=O)[C@@H]1CCC(=O)N1C	784838936	582891134	/nfs/dbraw/zinc/89/11/34/582891134.db2.gz	AJIORAOIZSSAFC-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCOCCNC(=O)[C@@H]1CC1(C)C	784609490	582891190	/nfs/dbraw/zinc/89/11/90/582891190.db2.gz	HDOMRLKBBUPFMR-VIFPVBQESA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCOCCNC(=O)/C=C/C1CC1	784596193	582891218	/nfs/dbraw/zinc/89/12/18/582891218.db2.gz	YGVZUBCDAOHQQY-AATRIKPKSA-N	0	0	193.246	0.719	10	30		ACEERN
N#CCCCOC(=O)Cn1cccn1	805771854	582891741	/nfs/dbraw/zinc/89/17/41/582891741.db2.gz	BPMWGELLUSCOME-UHFFFAOYSA-N	0	0	193.206	0.730	10	30		ACEERN
C#CC(=O)Nc1ccc(OC)cc1O	785426517	582893599	/nfs/dbraw/zinc/89/35/99/582893599.db2.gz	FDWVDHOINBIIBR-UHFFFAOYSA-N	0	0	191.186	0.973	10	30		ACEERN
C#CCOCCC(=O)N1CCCCO1	785430761	582893673	/nfs/dbraw/zinc/89/36/73/582893673.db2.gz	HPMBAAFPQTWFCF-UHFFFAOYSA-N	0	0	197.234	0.580	10	30		ACEERN
CC(C)(C#N)C(=O)OCCC1(O)CC1	785667759	582893831	/nfs/dbraw/zinc/89/38/31/582893831.db2.gz	XAHNIEPWHSITSD-UHFFFAOYSA-N	0	0	197.234	0.994	10	30		ACEERN
C=CCOC(=O)CCCC(=O)N(C)C	785822202	582894080	/nfs/dbraw/zinc/89/40/80/582894080.db2.gz	FAFOWIFTLZOOMR-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
CN(C)C(=O)CCCC(=O)OCC#N	785822799	582894340	/nfs/dbraw/zinc/89/43/40/582894340.db2.gz	GOKJJVUKBXFNOP-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
Cn1ccc(C(=O)OCCCC#N)n1	785685066	582894388	/nfs/dbraw/zinc/89/43/88/582894388.db2.gz	BODQXMMSIJIDDF-UHFFFAOYSA-N	0	0	193.206	0.881	10	30		ACEERN
C#CCCCOC(=O)c1ccn(C)n1	785678132	582894534	/nfs/dbraw/zinc/89/45/34/582894534.db2.gz	GLVZHRYRMRKPNG-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
Cc1cc(CC(=O)O[C@H](C)C#N)no1	785963023	582894669	/nfs/dbraw/zinc/89/46/69/582894669.db2.gz	CDJXDXZBGCELJA-SSDOTTSWSA-N	0	0	194.190	0.981	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)[C@H](C)OC	786124287	582894698	/nfs/dbraw/zinc/89/46/98/582894698.db2.gz	QXKGLNDQCQUWND-IUCAKERBSA-N	0	0	198.266	0.732	10	30		ACEERN
N#CC1(COC(=O)C2COC2)CCC1	785894857	582894833	/nfs/dbraw/zinc/89/48/33/582894833.db2.gz	UOZXLAMDZPQGOL-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](C)[C@H](C)OC	786137855	582894926	/nfs/dbraw/zinc/89/49/26/582894926.db2.gz	FBCMGTWRUDRVFO-CIUDSAMLSA-N	0	0	198.266	0.731	10	30		ACEERN
C=CCCOC(=O)[C@H]1CCC(=O)N1C	786172478	582895075	/nfs/dbraw/zinc/89/50/75/582895075.db2.gz	AJIORAOIZSSAFC-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)[C@@H](C)OC	786124286	582895080	/nfs/dbraw/zinc/89/50/80/582895080.db2.gz	QXKGLNDQCQUWND-DTWKUNHWSA-N	0	0	198.266	0.732	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](C)[C@H](C)OC	786138056	582895087	/nfs/dbraw/zinc/89/50/87/582895087.db2.gz	FBCMGTWRUDRVFO-VGMNWLOBSA-N	0	0	198.266	0.731	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](C)[C@@H](C)OC	786138054	582895242	/nfs/dbraw/zinc/89/52/42/582895242.db2.gz	FBCMGTWRUDRVFO-HRDYMLBCSA-N	0	0	198.266	0.731	10	30		ACEERN
C#CCCNC(=O)C1(COC)CCC1	786170413	582895323	/nfs/dbraw/zinc/89/53/23/582895323.db2.gz	HGNFOJXTNDIMNC-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](C)[C@@H](C)OC	786138058	582895383	/nfs/dbraw/zinc/89/53/83/582895383.db2.gz	FBCMGTWRUDRVFO-XHNCKOQMSA-N	0	0	198.266	0.731	10	30		ACEERN
N#C[C@]1(F)CCN(Cn2cnnc2)C1	786105371	582895548	/nfs/dbraw/zinc/89/55/48/582895548.db2.gz	CJFBFEITQKGQAZ-MRVPVSSYSA-N	0	0	195.201	0.173	10	30		ACEERN
N#CCC1(COC(=O)C2COC2)CC1	785884648	582895550	/nfs/dbraw/zinc/89/55/50/582895550.db2.gz	FUGDSQSPWMVWLU-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
N#C[C@@]1(F)CCN(Cn2cnnc2)C1	786105372	582895582	/nfs/dbraw/zinc/89/55/82/582895582.db2.gz	CJFBFEITQKGQAZ-QMMMGPOBSA-N	0	0	195.201	0.173	10	30		ACEERN
Cc1cc(CC(=O)O[C@@H](C)C#N)no1	785963024	582895591	/nfs/dbraw/zinc/89/55/91/582895591.db2.gz	CDJXDXZBGCELJA-ZETCQYMHSA-N	0	0	194.190	0.981	10	30		ACEERN
Cc1cc(C(=O)O[C@H](C)C#N)cnn1	786399814	582895842	/nfs/dbraw/zinc/89/58/42/582895842.db2.gz	UEOCVCGERVPWGW-SSDOTTSWSA-N	0	0	191.190	0.854	10	30		ACEERN
Cc1cc(C(=O)O[C@@H](C)C#N)cnn1	786399816	582895956	/nfs/dbraw/zinc/89/59/56/582895956.db2.gz	UEOCVCGERVPWGW-ZETCQYMHSA-N	0	0	191.190	0.854	10	30		ACEERN
CC#CCOC(=O)c1cnnc(C)c1	786402908	582896098	/nfs/dbraw/zinc/89/60/98/582896098.db2.gz	RWOMLENWAIHWBV-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
N#CCOC(=O)[C@@H]1CC12CCOCC2	786433275	582896221	/nfs/dbraw/zinc/89/62/21/582896221.db2.gz	AYTOTHDKUYKSRJ-QMMMGPOBSA-N	0	0	195.218	0.870	10	30		ACEERN
N#CCOC(=O)[C@H]1CC12CCOCC2	786433274	582896370	/nfs/dbraw/zinc/89/63/70/582896370.db2.gz	AYTOTHDKUYKSRJ-MRVPVSSYSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCCOC(=O)c1cnnc(C)c1	786394992	582896443	/nfs/dbraw/zinc/89/64/43/582896443.db2.gz	ULYWFQUWDOYSQJ-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
COCC#CCOC(=O)/C=C/COC	786594528	582896847	/nfs/dbraw/zinc/89/68/47/582896847.db2.gz	DNAKHMJOHSDXKK-AATRIKPKSA-N	0	0	198.218	0.382	10	30		ACEERN
COCC#CCOC(=O)/C=C\COC	786594529	582896989	/nfs/dbraw/zinc/89/69/89/582896989.db2.gz	DNAKHMJOHSDXKK-WAYWQWQTSA-N	0	0	198.218	0.382	10	30		ACEERN
C=C(C)CN(C)C(=O)c1cnn(C)n1	786541083	582897153	/nfs/dbraw/zinc/89/71/53/582897153.db2.gz	FZHUUJSTEDSDFN-UHFFFAOYSA-N	0	0	194.238	0.463	10	30		ACEERN
C#CCN(C(=O)[C@H](C)O)C1CCCC1	787117666	582897851	/nfs/dbraw/zinc/89/78/51/582897851.db2.gz	FCGGRCLWDSQZSX-VIFPVBQESA-N	0	0	195.262	0.772	10	30		ACEERN
C#CCCNC(=O)c1cnnc(C)c1	786982952	582898058	/nfs/dbraw/zinc/89/80/58/582898058.db2.gz	UONFOXHLCOAGQH-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
C#CCN(C(=O)[C@@H](C)O)C1CCCC1	787117663	582898246	/nfs/dbraw/zinc/89/82/46/582898246.db2.gz	FCGGRCLWDSQZSX-SECBINFHSA-N	0	0	195.262	0.772	10	30		ACEERN
CC[C@H](CC#N)OC(=O)CNC(C)=O	787090219	582898514	/nfs/dbraw/zinc/89/85/14/582898514.db2.gz	ZITJBGHXOAOSSC-MRVPVSSYSA-N	0	0	198.222	0.358	10	30		ACEERN
CC[C@@H](CC#N)OC(=O)CNC(C)=O	787090229	582898564	/nfs/dbraw/zinc/89/85/64/582898564.db2.gz	ZITJBGHXOAOSSC-QMMMGPOBSA-N	0	0	198.222	0.358	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cnnc(C)c1	787298666	582898837	/nfs/dbraw/zinc/89/88/37/582898837.db2.gz	CMSSLITWXZWJAF-SSDOTTSWSA-N	0	0	189.218	0.537	10	30		ACEERN
CC(C)[C@@H](O)CNC(=O)NCCC#N	787353009	582898991	/nfs/dbraw/zinc/89/89/91/582898991.db2.gz	ZNMDLZYXVZUPPD-QMMMGPOBSA-N	0	0	199.254	0.216	10	30		ACEERN
N#CCCNC(=O)N[C@H]1[C@H]2CCC[C@H]21	787351455	582899381	/nfs/dbraw/zinc/89/93/81/582899381.db2.gz	NFMPKWVHSUVIJF-AYMMMOKOSA-N	0	0	193.250	0.998	10	30		ACEERN
C#CCN(CC)[C@H](C)c1nnnn1C	787255800	582899405	/nfs/dbraw/zinc/89/94/05/582899405.db2.gz	DKGPWLFISUMQRA-MRVPVSSYSA-N	0	0	193.254	0.226	10	30		ACEERN
CC(C)[C@H](O)CNC(=O)NCCC#N	787353008	582899450	/nfs/dbraw/zinc/89/94/50/582899450.db2.gz	ZNMDLZYXVZUPPD-MRVPVSSYSA-N	0	0	199.254	0.216	10	30		ACEERN
N#CCCNC(=O)N[C@@H]1[C@H]2CCC[C@H]21	787351467	582899528	/nfs/dbraw/zinc/89/95/28/582899528.db2.gz	NFMPKWVHSUVIJF-BRPSZJMVSA-N	0	0	193.250	0.998	10	30		ACEERN
C=CCOCCNC(=O)NCCC#N	787352987	582899717	/nfs/dbraw/zinc/89/97/17/582899717.db2.gz	XOEKNZPQTVJXNW-UHFFFAOYSA-N	0	0	197.238	0.402	10	30		ACEERN
C#CCN(CC)[C@@H](C)c1nnnn1C	787255801	582899792	/nfs/dbraw/zinc/89/97/92/582899792.db2.gz	DKGPWLFISUMQRA-QMMMGPOBSA-N	0	0	193.254	0.226	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cnnc(C)c1	787298680	582899859	/nfs/dbraw/zinc/89/98/59/582899859.db2.gz	CMSSLITWXZWJAF-ZETCQYMHSA-N	0	0	189.218	0.537	10	30		ACEERN
CO[C@@H](C)[C@H](C)NC(=O)NCCC#N	787370724	582900055	/nfs/dbraw/zinc/90/00/55/582900055.db2.gz	NKGWFNMQOWKLFB-YUMQZZPRSA-N	0	0	199.254	0.623	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NCCC#N	787359794	582900126	/nfs/dbraw/zinc/90/01/26/582900126.db2.gz	MDKXZBWZJGFQIN-MRVPVSSYSA-N	0	0	197.238	0.136	10	30		ACEERN
CCOC[C@H](C)NC(=O)NCCC#N	787370796	582900281	/nfs/dbraw/zinc/90/02/81/582900281.db2.gz	QPUCQEHQQKVHEF-QMMMGPOBSA-N	0	0	199.254	0.624	10	30		ACEERN
CN(C(=O)NCCC#N)[C@@H]1CCOC1	787356353	582900322	/nfs/dbraw/zinc/90/03/22/582900322.db2.gz	TUMBVLZBCYPWDB-MRVPVSSYSA-N	0	0	197.238	0.330	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CCCOCC1	787534939	582900327	/nfs/dbraw/zinc/90/03/27/582900327.db2.gz	UWZGJWIWALCKFR-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
CN(C(=O)NCCC#N)[C@H]1CCOC1	787356354	582900359	/nfs/dbraw/zinc/90/03/59/582900359.db2.gz	TUMBVLZBCYPWDB-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NCCC#N	787359795	582900375	/nfs/dbraw/zinc/90/03/75/582900375.db2.gz	MDKXZBWZJGFQIN-QMMMGPOBSA-N	0	0	197.238	0.136	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCCOCC1	787569591	582900378	/nfs/dbraw/zinc/90/03/78/582900378.db2.gz	AYXRRYXRWNPKBI-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC(=O)N(C)CCOCCOCC	787504807	582900446	/nfs/dbraw/zinc/90/04/46/582900446.db2.gz	BCINNYXFIPDIEQ-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCCOCC1	787534946	582900505	/nfs/dbraw/zinc/90/05/05/582900505.db2.gz	UWZGJWIWALCKFR-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CCCOCC1	787534947	582900561	/nfs/dbraw/zinc/90/05/61/582900561.db2.gz	UWZGJWIWALCKFR-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCCOCC1	787534942	582900612	/nfs/dbraw/zinc/90/06/12/582900612.db2.gz	UWZGJWIWALCKFR-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCCOCC1	787569592	582900694	/nfs/dbraw/zinc/90/06/94/582900694.db2.gz	AYXRRYXRWNPKBI-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
CO[C@H](C)[C@H](C)NC(=O)NCCC#N	787370719	582900706	/nfs/dbraw/zinc/90/07/06/582900706.db2.gz	NKGWFNMQOWKLFB-JGVFFNPUSA-N	0	0	199.254	0.623	10	30		ACEERN
C[C@@H](C#N)OC(=O)CCn1ccnn1	787623099	582901131	/nfs/dbraw/zinc/90/11/31/582901131.db2.gz	GJOJNEHELXJWSU-ZETCQYMHSA-N	0	0	194.194	0.123	10	30		ACEERN
C=C(C)COC(=O)CCn1ccnn1	787622638	582901142	/nfs/dbraw/zinc/90/11/42/582901142.db2.gz	BZEGGKQUYWZRLM-UHFFFAOYSA-N	0	0	195.222	0.788	10	30		ACEERN
C[C@H](C#N)OC(=O)CCn1ccnn1	787623098	582901149	/nfs/dbraw/zinc/90/11/49/582901149.db2.gz	GJOJNEHELXJWSU-SSDOTTSWSA-N	0	0	194.194	0.123	10	30		ACEERN
CC#CCOC(=O)CCn1ccnn1	787620563	582901244	/nfs/dbraw/zinc/90/12/44/582901244.db2.gz	FLAAOLLSKQNZMN-UHFFFAOYSA-N	0	0	193.206	0.235	10	30		ACEERN
CCc1n[nH]cc1C(=O)NCCC#N	787620636	582901294	/nfs/dbraw/zinc/90/12/94/582901294.db2.gz	AKXOGEQJPBXCFF-UHFFFAOYSA-N	0	0	192.222	0.616	10	30		ACEERN
C#C[C@H](C)OC(=O)CCCCC(N)=O	788188932	582901606	/nfs/dbraw/zinc/90/16/06/582901606.db2.gz	QMULOFUWWSUNSK-QMMMGPOBSA-N	0	0	197.234	0.597	10	30		ACEERN
C#CCNC(=O)C(C)(C)c1c[nH]cn1	788265472	582901629	/nfs/dbraw/zinc/90/16/29/582901629.db2.gz	UTWWAWUZJQPVGL-UHFFFAOYSA-N	0	0	191.234	0.437	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCCCC(N)=O	788188503	582901843	/nfs/dbraw/zinc/90/18/43/582901843.db2.gz	QMULOFUWWSUNSK-MRVPVSSYSA-N	0	0	197.234	0.597	10	30		ACEERN
C#CCCOC(=O)CCCCC(N)=O	788180442	582901917	/nfs/dbraw/zinc/90/19/17/582901917.db2.gz	QNACQFVPAJLJAY-UHFFFAOYSA-N	0	0	197.234	0.599	10	30		ACEERN
Cn1ccnc1C=NN[C@H]1CCOC1	788448038	582902775	/nfs/dbraw/zinc/90/27/75/582902775.db2.gz	UWHYVEVMXGITLO-QMMMGPOBSA-N	0	0	194.238	0.133	10	30		ACEERN
CCOCCC=NN1CCN(C)CC1	788406785	582902976	/nfs/dbraw/zinc/90/29/76/582902976.db2.gz	CVFRAZOTUAGLGK-UHFFFAOYSA-N	0	0	199.298	0.646	10	30		ACEERN
Cn1ccnc1C=NN[C@@H]1CCOC1	788448036	582903167	/nfs/dbraw/zinc/90/31/67/582903167.db2.gz	UWHYVEVMXGITLO-MRVPVSSYSA-N	0	0	194.238	0.133	10	30		ACEERN
C#CCNC(=O)c1c[nH]nc1C(C)C	788626179	582903591	/nfs/dbraw/zinc/90/35/91/582903591.db2.gz	JZOAGZDZSJIFND-UHFFFAOYSA-N	0	0	191.234	0.896	10	30		ACEERN
C=C(Cn1nnnc1C)C(=O)OCC	788817078	582904507	/nfs/dbraw/zinc/90/45/07/582904507.db2.gz	YSMTWKVIRWTKAN-UHFFFAOYSA-N	0	0	196.210	0.101	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCn1ccnn1	789803979	582906198	/nfs/dbraw/zinc/90/61/98/582906198.db2.gz	WXTXFRTYMHBWIR-MRVPVSSYSA-N	0	0	193.206	0.233	10	30		ACEERN
C#C[C@H](C)OC(=O)CCn1ccnn1	789803980	582906588	/nfs/dbraw/zinc/90/65/88/582906588.db2.gz	WXTXFRTYMHBWIR-QMMMGPOBSA-N	0	0	193.206	0.233	10	30		ACEERN
C#CCNC(=O)N1C[C@@H](C)O[C@H](C)C1	789905348	582906926	/nfs/dbraw/zinc/90/69/26/582906926.db2.gz	NXQYLNJTWGGBLD-RKDXNWHRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCNC(=O)N1C[C@H](C)O[C@@H](C)C1	789905347	582907300	/nfs/dbraw/zinc/90/73/00/582907300.db2.gz	NXQYLNJTWGGBLD-IUCAKERBSA-N	0	0	196.250	0.438	10	30		ACEERN
CN(CC#N)C(=O)CC1OCCCO1	789965338	582908495	/nfs/dbraw/zinc/90/84/95/582908495.db2.gz	FQSWKHALFHETPC-UHFFFAOYSA-N	0	0	198.222	0.121	10	30		ACEERN
C=CCCCNC(=O)C1=COCCO1	790581116	582909575	/nfs/dbraw/zinc/90/95/75/582909575.db2.gz	ZOAUGBGSEIGFQC-UHFFFAOYSA-N	0	0	197.234	0.957	10	30		ACEERN
C#CCCCN1CC(=O)N(C2CC2)C1	790464031	582909650	/nfs/dbraw/zinc/90/96/50/582909650.db2.gz	HIBSMQMHFDWZRV-UHFFFAOYSA-N	0	0	192.262	0.664	10	30		ACEERN
O=C(NO)c1cn[nH]c1-c1ccoc1	790520660	582909694	/nfs/dbraw/zinc/90/96/94/582909694.db2.gz	CWSRJRSQOIMOJU-UHFFFAOYSA-N	0	0	193.162	0.789	10	30		ACEERN
Cn1ccnc1N=NC1CCCOC1	790302609	582909850	/nfs/dbraw/zinc/90/98/50/582909850.db2.gz	VUNPOQRPENPRQA-UHFFFAOYSA-N	0	0	194.238	0.998	10	30		ACEERN
C#CCCNC(=O)[C@@H](CC)C(=O)OC	790637326	582909876	/nfs/dbraw/zinc/90/98/76/582909876.db2.gz	WCTLRLZMQXSZCE-MRVPVSSYSA-N	0	0	197.234	0.325	10	30		ACEERN
C#CCN(C)c1cc(C)nc(OC)n1	790775189	582910174	/nfs/dbraw/zinc/91/01/74/582910174.db2.gz	HNJWNQXHDSOZHS-UHFFFAOYSA-N	0	0	191.234	0.863	10	30		ACEERN
C#CCCNC(=O)[C@H](CC)C(=O)OC	790637328	582910212	/nfs/dbraw/zinc/91/02/12/582910212.db2.gz	WCTLRLZMQXSZCE-QMMMGPOBSA-N	0	0	197.234	0.325	10	30		ACEERN
C#CCN(C)C(=O)c1cnnc(C)c1	790968064	582910500	/nfs/dbraw/zinc/91/05/00/582910500.db2.gz	IAULYVUVBQKWER-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCN(C)C(=O)CCCCC(N)=O	790964270	582910550	/nfs/dbraw/zinc/91/05/50/582910550.db2.gz	XXMHHEAISKENGQ-UHFFFAOYSA-N	0	0	196.250	0.124	10	30		ACEERN
C#CCN(C)C(=O)c1noc(CC)n1	790967971	582910555	/nfs/dbraw/zinc/91/05/55/582910555.db2.gz	DAGFTGOENNDAQF-UHFFFAOYSA-N	0	0	193.206	0.337	10	30		ACEERN
C#CCN(C)C(=O)COCCCOC	790966541	582910588	/nfs/dbraw/zinc/91/05/88/582910588.db2.gz	ANWDTPYGCXJSIK-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
C#CCN(C)C(=O)c1c[nH]nc1CC	790966811	582910745	/nfs/dbraw/zinc/91/07/45/582910745.db2.gz	OPXOPOUXINEYQN-UHFFFAOYSA-N	0	0	191.234	0.677	10	30		ACEERN
C#CCN(C)C(=O)c1cc(C)ncn1	790967075	582910778	/nfs/dbraw/zinc/91/07/78/582910778.db2.gz	AZKQCDCZHDESNR-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCN(C)C(=O)[C@H](CC)C(=O)OC	790967863	582910854	/nfs/dbraw/zinc/91/08/54/582910854.db2.gz	ADKBNHZFKFBEJP-QMMMGPOBSA-N	0	0	197.234	0.277	10	30		ACEERN
C#CCN(C)C(=O)C[N@@H+](CC)C1CC1	790968029	582910906	/nfs/dbraw/zinc/91/09/06/582910906.db2.gz	GKGLSVYHZLECOO-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCN(C)C(=O)CCOCC1CC1	790965764	582910948	/nfs/dbraw/zinc/91/09/48/582910948.db2.gz	ZNJKRIDYSLWQID-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](CC)C(=O)OC	790967859	582910999	/nfs/dbraw/zinc/91/09/99/582910999.db2.gz	ADKBNHZFKFBEJP-MRVPVSSYSA-N	0	0	197.234	0.277	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	790964183	582911120	/nfs/dbraw/zinc/91/11/20/582911120.db2.gz	SCEVLOPHWXVFRJ-AEJSXWLSSA-N	0	0	193.246	0.503	10	30		ACEERN
C=CCCCNC(=O)c1[nH]nnc1C	791146568	582911728	/nfs/dbraw/zinc/91/17/28/582911728.db2.gz	QPJXDAABIQBPRH-UHFFFAOYSA-N	0	0	194.238	0.809	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)O[C@H](C)C1	791291339	582912142	/nfs/dbraw/zinc/91/21/42/582912142.db2.gz	URMVUSZVMCQHHQ-DTORHVGOSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCCCNC(=O)c1cnn(C)n1	791044880	582912144	/nfs/dbraw/zinc/91/21/44/582912144.db2.gz	OZDNWBNAWBZDII-UHFFFAOYSA-N	0	0	194.238	0.511	10	30		ACEERN
C#CCC(CC#C)C(=O)N1CCCO1	791220858	582912155	/nfs/dbraw/zinc/91/21/55/582912155.db2.gz	NUFBYFXCNQKMJW-UHFFFAOYSA-N	0	0	191.230	0.813	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C\COC	791374004	582912563	/nfs/dbraw/zinc/91/25/63/582912563.db2.gz	KZYVJHVSMSJWDL-SREVYHEPSA-N	0	0	191.230	0.284	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C/COC	791374005	582912779	/nfs/dbraw/zinc/91/27/79/582912779.db2.gz	KZYVJHVSMSJWDL-VOTSOKGWSA-N	0	0	191.230	0.284	10	30		ACEERN
C=C(CO)C(=O)N(C)C[C@H]1CCCO1	791344551	582912943	/nfs/dbraw/zinc/91/29/43/582912943.db2.gz	NSJOWGRBLFZSIS-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C=C(CO)C(=O)NC1(C#N)CCCC1	791352032	582913000	/nfs/dbraw/zinc/91/30/00/582913000.db2.gz	IBOGUIVPWQVLSE-UHFFFAOYSA-N	0	0	194.234	0.487	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1CC(=O)NCCC#N	791576031	582913436	/nfs/dbraw/zinc/91/34/36/582913436.db2.gz	ZVMKGZGDOCASNB-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H]1C[C@@H](C)N1CC(=O)NCCC#N	791576026	582913666	/nfs/dbraw/zinc/91/36/66/582913666.db2.gz	ZVMKGZGDOCASNB-DTORHVGOSA-N	0	0	195.266	0.499	10	30		ACEERN
C#CCCNC(=O)c1nccc(C)n1	791593739	582913770	/nfs/dbraw/zinc/91/37/70/582913770.db2.gz	VRIRDYODKFDQQR-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
C#CCCOC(=O)[C@H](CC)C(=O)OC	791631297	582913893	/nfs/dbraw/zinc/91/38/93/582913893.db2.gz	IEYMTMVRQDRISY-MRVPVSSYSA-N	0	0	198.218	0.752	10	30		ACEERN
C#CCCOC(=O)[C@@H](CC)C(=O)OC	791631298	582914050	/nfs/dbraw/zinc/91/40/50/582914050.db2.gz	IEYMTMVRQDRISY-QMMMGPOBSA-N	0	0	198.218	0.752	10	30		ACEERN
C[C@H]1C[C@H](C)N1CC(=O)NCCC#N	791576029	582914150	/nfs/dbraw/zinc/91/41/50/582914150.db2.gz	ZVMKGZGDOCASNB-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](C)CC(=O)[C@@H](C#N)C(=O)NC	791776662	582914410	/nfs/dbraw/zinc/91/44/10/582914410.db2.gz	PYAJZVKYSNLKAW-JGVFFNPUSA-N	0	0	196.250	0.877	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H](OC)C1CC1	791751010	582914489	/nfs/dbraw/zinc/91/44/89/582914489.db2.gz	GTPVGUCAIYTXDS-SCZZXKLOSA-N	0	0	195.262	0.892	10	30		ACEERN
CC[C@H](C)CC(=O)[C@H](C#N)C(=O)NC	791776664	582914527	/nfs/dbraw/zinc/91/45/27/582914527.db2.gz	PYAJZVKYSNLKAW-YUMQZZPRSA-N	0	0	196.250	0.877	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](OC)C1CC1	791751012	582914537	/nfs/dbraw/zinc/91/45/37/582914537.db2.gz	GTPVGUCAIYTXDS-WCBMZHEXSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](CCC)NC(=O)CC(=O)NC	791740346	582914583	/nfs/dbraw/zinc/91/45/83/582914583.db2.gz	BUZGCIXFXDEBLP-MRVPVSSYSA-N	0	0	196.250	0.041	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H](OC)C1CC1	791751008	582914640	/nfs/dbraw/zinc/91/46/40/582914640.db2.gz	GTPVGUCAIYTXDS-PSASIEDQSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](OC)C1CC1	791751013	582914728	/nfs/dbraw/zinc/91/47/28/582914728.db2.gz	GTPVGUCAIYTXDS-WPRPVWTQSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)CC(=O)NC	791740347	582914758	/nfs/dbraw/zinc/91/47/58/582914758.db2.gz	BUZGCIXFXDEBLP-QMMMGPOBSA-N	0	0	196.250	0.041	10	30		ACEERN
CC[C@@H](C)CC(=O)[C@@H](C#N)C(=O)NC	791776661	582914846	/nfs/dbraw/zinc/91/48/46/582914846.db2.gz	PYAJZVKYSNLKAW-HTQZYQBOSA-N	0	0	196.250	0.877	10	30		ACEERN
CC[C@@H](C)CC(=O)[C@H](C#N)C(=O)NC	791776663	582915001	/nfs/dbraw/zinc/91/50/01/582915001.db2.gz	PYAJZVKYSNLKAW-SFYZADRCSA-N	0	0	196.250	0.877	10	30		ACEERN
CC(C)(O)CC(=O)N[C@H](C#N)C1CC1	792160517	582915400	/nfs/dbraw/zinc/91/54/00/582915400.db2.gz	XJHMJWKWODLGRT-MRVPVSSYSA-N	0	0	196.250	0.566	10	30		ACEERN
CC(C)(O)CC(=O)N[C@@H](C#N)C1CC1	792160518	582915406	/nfs/dbraw/zinc/91/54/06/582915406.db2.gz	XJHMJWKWODLGRT-QMMMGPOBSA-N	0	0	196.250	0.566	10	30		ACEERN
C#CCCNC(=O)C1CCC(O)CC1	792176679	582915554	/nfs/dbraw/zinc/91/55/54/582915554.db2.gz	WYROYQCERHAGPT-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
CC(=NN[C@@H]1CCOC1)c1cn[nH]c1	794859153	582922052	/nfs/dbraw/zinc/92/20/52/582922052.db2.gz	KTIUYTMIDFDHSL-SECBINFHSA-N	0	0	194.238	0.512	10	30		ACEERN
CC(=NN1CCCC1=O)c1cn[nH]c1	794857982	582922418	/nfs/dbraw/zinc/92/24/18/582922418.db2.gz	OJNYFLBLQURXDP-UHFFFAOYSA-N	0	0	192.222	0.756	10	30		ACEERN
C#CCN(C)Cc1nc(C)no1	792305213	582916256	/nfs/dbraw/zinc/91/62/56/582916256.db2.gz	FPRKCHIMQGCPIO-UHFFFAOYSA-N	0	0	165.196	0.443	10	30		ACEERN
C#CCN(C)Cc1cnc(C)cn1	792301252	582916413	/nfs/dbraw/zinc/91/64/13/582916413.db2.gz	GEFPKAGFSMGSHJ-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
C#CCN(C)Cc1nccc(C)n1	792298088	582916648	/nfs/dbraw/zinc/91/66/48/582916648.db2.gz	HHJPEKFKCGICJP-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
C#CCN(CC#C)C(=O)CC(C)(C)O	792209246	582916797	/nfs/dbraw/zinc/91/67/97/582916797.db2.gz	LYBXFOCZHJLYJF-UHFFFAOYSA-N	0	0	193.246	0.242	10	30		ACEERN
C#CCN(C)CC(=O)NC(C)(C)CC	792300770	582916818	/nfs/dbraw/zinc/91/68/18/582916818.db2.gz	DJSCODDADLDLGL-UHFFFAOYSA-N	0	0	196.294	0.856	10	30		ACEERN
C#CCN(CC#CC)Cc1ncccn1	792228597	582916981	/nfs/dbraw/zinc/91/69/81/582916981.db2.gz	MLEZKQQYDDOFEW-UHFFFAOYSA-N	0	0	199.257	0.935	10	30		ACEERN
C#CCN(CC#C)Cc1ncccn1	792234021	582916990	/nfs/dbraw/zinc/91/69/90/582916990.db2.gz	YNJHXARQKRXJED-UHFFFAOYSA-N	0	0	185.230	0.545	10	30		ACEERN
C#CCN(C)Cc1cncn1C	792305137	582917012	/nfs/dbraw/zinc/91/70/12/582917012.db2.gz	DMZRBRUQVNYXDU-UHFFFAOYSA-N	0	0	163.224	0.485	10	30		ACEERN
C#CCN(C)CC(=O)N(C)CC1CC1	792302372	582917027	/nfs/dbraw/zinc/91/70/27/582917027.db2.gz	VQFXNGZCOKQULK-UHFFFAOYSA-N	0	0	194.278	0.420	10	30		ACEERN
C#CCN(C)Cc1cnn(C)c1C	792301171	582917317	/nfs/dbraw/zinc/91/73/17/582917317.db2.gz	CJNAKQQFSHNHOJ-UHFFFAOYSA-N	0	0	177.251	0.794	10	30		ACEERN
C#CCN(C)Cc1ncc(C)cn1	792298892	582917392	/nfs/dbraw/zinc/91/73/92/582917392.db2.gz	XWNVQJDOLBFEBI-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cnn(C)n1	793149392	582917969	/nfs/dbraw/zinc/91/79/69/582917969.db2.gz	SWWYHNOZTFCGIC-LURJTMIESA-N	0	0	194.194	0.274	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cnn(C)n1	793149395	582918018	/nfs/dbraw/zinc/91/80/18/582918018.db2.gz	SWWYHNOZTFCGIC-ZCFIWIBFSA-N	0	0	194.194	0.274	10	30		ACEERN
C=CCNN=C1CCC(=O)NC1(C)C	793052673	582918040	/nfs/dbraw/zinc/91/80/40/582918040.db2.gz	AXYVIXILHJLOAV-UHFFFAOYSA-N	0	0	195.266	0.807	10	30		ACEERN
C=CCNN=Cc1nccnc1OC	793054422	582918147	/nfs/dbraw/zinc/91/81/47/582918147.db2.gz	VBBQBXKSUMYHBZ-UHFFFAOYSA-N	0	0	192.222	0.595	10	30		ACEERN
Cn1ncc(C(=O)OC(C)(C)C#N)n1	793175922	582918328	/nfs/dbraw/zinc/91/83/28/582918328.db2.gz	GMNZTOUEPOCOMT-UHFFFAOYSA-N	0	0	194.194	0.274	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cnn(C)n1	793172439	582918477	/nfs/dbraw/zinc/91/84/77/582918477.db2.gz	IHCMTVGVBOWYEF-ZCFIWIBFSA-N	0	0	194.194	0.132	10	30		ACEERN
C#CCON=Cc1nccnc1OC	793057068	582918553	/nfs/dbraw/zinc/91/85/53/582918553.db2.gz	ZQWXWEDZKBZUJH-UHFFFAOYSA-N	0	0	191.190	0.469	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cnn(C)n1	793172438	582918561	/nfs/dbraw/zinc/91/85/61/582918561.db2.gz	IHCMTVGVBOWYEF-LURJTMIESA-N	0	0	194.194	0.132	10	30		ACEERN
C=C[C@H](CC)OC(=O)c1cnn(C)n1	793183834	582918586	/nfs/dbraw/zinc/91/85/86/582918586.db2.gz	BAJZXCYENNEPRP-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C[C@@H](CC)OC(=O)c1cnn(C)n1	793183836	582918611	/nfs/dbraw/zinc/91/86/11/582918611.db2.gz	BAJZXCYENNEPRP-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C(C)CCOC(=O)c1cnn(C)n1	793161097	582918615	/nfs/dbraw/zinc/91/86/15/582918615.db2.gz	HPJMQWHVEUSRIF-UHFFFAOYSA-N	0	0	195.222	0.938	10	30		ACEERN
CC#CCOC(=O)CC1OCCCO1	793185768	582918669	/nfs/dbraw/zinc/91/86/69/582918669.db2.gz	KHTNNFIBHJLAET-UHFFFAOYSA-N	0	0	198.218	0.706	10	30		ACEERN
CC#CC(=O)N[C@H](CCOC)COC	793981690	582919031	/nfs/dbraw/zinc/91/90/31/582919031.db2.gz	KMFIJOPDQVVFPM-SECBINFHSA-N	0	0	199.250	0.177	10	30		ACEERN
N#CCC(=O)NCc1cccnc1F	794007745	582919113	/nfs/dbraw/zinc/91/91/13/582919113.db2.gz	UPGGZZMRSRZUKD-UHFFFAOYSA-N	0	0	193.181	0.751	10	30		ACEERN
C#CCN(C)C(=O)c1ccnc(C#N)c1	793946727	582919334	/nfs/dbraw/zinc/91/93/34/582919334.db2.gz	MITAYNZSYZYIBM-UHFFFAOYSA-N	0	0	199.213	0.658	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccnc(C#N)c1	793855432	582919366	/nfs/dbraw/zinc/91/93/66/582919366.db2.gz	IQUNCSLCRLXWGF-QMMMGPOBSA-N	0	0	199.213	0.705	10	30		ACEERN
C=CCN(C)C(=O)CC1OCCCO1	793873631	582919414	/nfs/dbraw/zinc/91/94/14/582919414.db2.gz	CNXPRKVMKDJZFV-UHFFFAOYSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCNC(=O)c1cn(C(C)C)nn1	794201425	582919439	/nfs/dbraw/zinc/91/94/39/582919439.db2.gz	XOIVXHAUEWXBGM-UHFFFAOYSA-N	0	0	192.222	0.222	10	30		ACEERN
C#CC(=O)N(C)Cc1cnccc1C	794200262	582919580	/nfs/dbraw/zinc/91/95/80/582919580.db2.gz	ICCCMABZBWTZRL-UHFFFAOYSA-N	0	0	188.230	0.982	10	30		ACEERN
C=CCCCNC(=O)CC1OCCO1	793981114	582919766	/nfs/dbraw/zinc/91/97/66/582919766.db2.gz	LYVZUBVHYWBCSL-UHFFFAOYSA-N	0	0	199.250	0.832	10	30		ACEERN
CC#CC(=O)N[C@@H](CCOC)COC	793981693	582919774	/nfs/dbraw/zinc/91/97/74/582919774.db2.gz	KMFIJOPDQVVFPM-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccnc(C#N)c1	793855431	582919775	/nfs/dbraw/zinc/91/97/75/582919775.db2.gz	IQUNCSLCRLXWGF-MRVPVSSYSA-N	0	0	199.213	0.705	10	30		ACEERN
C=CCCN(C)C(=O)CC1OCCO1	793921878	582919900	/nfs/dbraw/zinc/91/99/00/582919900.db2.gz	ARPZMOGKGQMEFH-UHFFFAOYSA-N	0	0	199.250	0.784	10	30		ACEERN
C#CCOCC[N@@H+](C)[C@@H]1CCOC1	794561209	582920201	/nfs/dbraw/zinc/92/02/01/582920201.db2.gz	FXZLIACCZOMAQQ-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
C#CC(C)(C)N(C)CC(=O)N(C)OC	794574222	582920325	/nfs/dbraw/zinc/92/03/25/582920325.db2.gz	CIFDWGYWGITULB-UHFFFAOYSA-N	0	0	198.266	0.350	10	30		ACEERN
C=C(CO)C(=O)N(CC)[C@H]1CCOC1	794685791	582920399	/nfs/dbraw/zinc/92/03/99/582920399.db2.gz	QZYSVPIKALZRIG-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
COCCCNN=Cc1cncn1C	794542683	582920410	/nfs/dbraw/zinc/92/04/10/582920410.db2.gz	UTUOOXWDFXXUJO-UHFFFAOYSA-N	0	0	196.254	0.380	10	30		ACEERN
COCCCNN=Cc1cnn(C)c1	794544485	582920441	/nfs/dbraw/zinc/92/04/41/582920441.db2.gz	WHSHCRJTDYDQOD-UHFFFAOYSA-N	0	0	196.254	0.380	10	30		ACEERN
COCCCNN=Cc1ccn(C)c1	794542761	582920462	/nfs/dbraw/zinc/92/04/62/582920462.db2.gz	YMULARZNQOCFAE-UHFFFAOYSA-N	0	0	195.266	0.985	10	30		ACEERN
COCCCNN=C1C[C@H](C)N(C)C1	794539730	582920548	/nfs/dbraw/zinc/92/05/48/582920548.db2.gz	NAAXJESSTXGUTC-VIFPVBQESA-N	0	0	199.298	0.693	10	30		ACEERN
C#CC(C)(C)N(C)Cc1ncnn1C	794578666	582920599	/nfs/dbraw/zinc/92/05/99/582920599.db2.gz	GWQPEIILOHTUHM-UHFFFAOYSA-N	0	0	192.266	0.659	10	30		ACEERN
C=C(CO)C(=O)N(CC)[C@@H]1CCOC1	794685790	582920661	/nfs/dbraw/zinc/92/06/61/582920661.db2.gz	QZYSVPIKALZRIG-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
COCCCNN=Cc1ccnn1C	794544249	582920731	/nfs/dbraw/zinc/92/07/31/582920731.db2.gz	SCUZAVQMYKTTDB-UHFFFAOYSA-N	0	0	196.254	0.380	10	30		ACEERN
C#CC(C)(C)N(C)CC(=O)N1CCC1	794578574	582920754	/nfs/dbraw/zinc/92/07/54/582920754.db2.gz	ACHADXLEVHWFLX-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
COCCCNN=Cc1nccn1C	794544795	582920928	/nfs/dbraw/zinc/92/09/28/582920928.db2.gz	HAOKGDPLKNLXSS-UHFFFAOYSA-N	0	0	196.254	0.380	10	30		ACEERN
C#CCOCC[N@@H+](C)[C@H]1CCOC1	794561205	582921039	/nfs/dbraw/zinc/92/10/39/582921039.db2.gz	FXZLIACCZOMAQQ-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C#CC(C)(C)N(C)Cc1nnn(C)n1	794574283	582921114	/nfs/dbraw/zinc/92/11/14/582921114.db2.gz	FVNSXARKMOMSDP-UHFFFAOYSA-N	0	0	193.254	0.054	10	30		ACEERN
COCCCNN=Cc1cn(C)cn1	794544604	582921128	/nfs/dbraw/zinc/92/11/28/582921128.db2.gz	ZFOZVCPIGOVEQK-UHFFFAOYSA-N	0	0	196.254	0.380	10	30		ACEERN
COCCCNN=C(C)c1ncc[nH]1	794541474	582921167	/nfs/dbraw/zinc/92/11/67/582921167.db2.gz	OBFCPKKXZNOKFD-UHFFFAOYSA-N	0	0	196.254	0.760	10	30		ACEERN
CC(=NN1CCOCC1)c1cn[nH]c1	794847546	582921568	/nfs/dbraw/zinc/92/15/68/582921568.db2.gz	DIVNEJVNPGTYHE-UHFFFAOYSA-N	0	0	194.238	0.466	10	30		ACEERN
COC[C@@H](C)NN=C(C)c1cn[nH]c1	794858189	582921592	/nfs/dbraw/zinc/92/15/92/582921592.db2.gz	YTDHAIHMWUGAEO-SSDOTTSWSA-N	0	0	196.254	0.758	10	30		ACEERN
C=CCN(CCC#N)[C@H]1CCOC1=O	794733589	582921653	/nfs/dbraw/zinc/92/16/53/582921653.db2.gz	FRIXGVIXBHOHFE-VIFPVBQESA-N	0	0	194.234	0.704	10	30		ACEERN
C[C@@H]1COC(=O)C1=NN[C@H](C)CC#N	794924601	582921689	/nfs/dbraw/zinc/92/16/89/582921689.db2.gz	XYDDVPQGSBCPMZ-RNFRBKRXSA-N	0	0	195.222	0.427	10	30		ACEERN
COCCN(C)N=Cc1ccncc1	794973721	582923038	/nfs/dbraw/zinc/92/30/38/582923038.db2.gz	HOJFFQMDXPWCRJ-UHFFFAOYSA-N	0	0	193.250	0.994	10	30		ACEERN
COC[C@H](C)NN=C(C)c1cn[nH]c1	794858190	582921729	/nfs/dbraw/zinc/92/17/29/582921729.db2.gz	YTDHAIHMWUGAEO-ZETCQYMHSA-N	0	0	196.254	0.758	10	30		ACEERN
C#CCNC(=O)c1nc(CC)oc1C	794805583	582921732	/nfs/dbraw/zinc/92/17/32/582921732.db2.gz	HSVWDFQZEJVDMO-UHFFFAOYSA-N	0	0	192.218	0.908	10	30		ACEERN
C=CCN(CCC#N)CC1OCCO1	794731642	582921793	/nfs/dbraw/zinc/92/17/93/582921793.db2.gz	BNOLAKFSYLXFMN-UHFFFAOYSA-N	0	0	196.250	0.761	10	30		ACEERN
C[C@@H](CC#N)NN=C1C(=O)OC[C@@H]1C	794924598	582921827	/nfs/dbraw/zinc/92/18/27/582921827.db2.gz	XYDDVPQGSBCPMZ-BQBZGAKWSA-N	0	0	195.222	0.427	10	30		ACEERN
C[C@H](CC#N)NN=C1C(=O)OC[C@@H]1C	794924600	582921841	/nfs/dbraw/zinc/92/18/41/582921841.db2.gz	XYDDVPQGSBCPMZ-NKWVEPMBSA-N	0	0	195.222	0.427	10	30		ACEERN
CC(=NNC[C@@H](C)C#N)c1cn[nH]c1	794858194	582921848	/nfs/dbraw/zinc/92/18/48/582921848.db2.gz	YWBJXCZULCORTP-ZETCQYMHSA-N	0	0	191.238	0.883	10	30		ACEERN
C#CCNC(=O)N(C)[C@H]1C[C@@H](OC)C1	794796561	582922012	/nfs/dbraw/zinc/92/20/12/582922012.db2.gz	QNHYAFOFGSVFDH-DTORHVGOSA-N	0	0	196.250	0.438	10	30		ACEERN
COCCCNN=C(C)c1cn[nH]c1	794859318	582922169	/nfs/dbraw/zinc/92/21/69/582922169.db2.gz	QRFQICQKSQORLJ-UHFFFAOYSA-N	0	0	196.254	0.760	10	30		ACEERN
CC(=NNC[C@H](C)C#N)c1cn[nH]c1	794858193	582922172	/nfs/dbraw/zinc/92/21/72/582922172.db2.gz	YWBJXCZULCORTP-SSDOTTSWSA-N	0	0	191.238	0.883	10	30		ACEERN
C=CCN(CCC#N)[C@@H]1CCOC1=O	794733578	582922184	/nfs/dbraw/zinc/92/21/84/582922184.db2.gz	FRIXGVIXBHOHFE-SECBINFHSA-N	0	0	194.234	0.704	10	30		ACEERN
CC(=NN[C@H]1CCOC1)c1cn[nH]c1	794859154	582922250	/nfs/dbraw/zinc/92/22/50/582922250.db2.gz	KTIUYTMIDFDHSL-VIFPVBQESA-N	0	0	194.238	0.512	10	30		ACEERN
C[C@@H](CC#N)NN=C1C(=O)OC[C@H]1C	794924603	582922295	/nfs/dbraw/zinc/92/22/95/582922295.db2.gz	XYDDVPQGSBCPMZ-RQJHMYQMSA-N	0	0	195.222	0.427	10	30		ACEERN
COCCN(C)N=C1C[C@H](C)N(C)C1	794973750	582922360	/nfs/dbraw/zinc/92/23/60/582922360.db2.gz	IDQPMVOTTRNUAV-VIFPVBQESA-N	0	0	199.298	0.645	10	30		ACEERN
C=CCNNC1=CC(=O)N2CCC[C@H]12	794992836	582922638	/nfs/dbraw/zinc/92/26/38/582922638.db2.gz	JYHCWYDSUYMKMC-SECBINFHSA-N	0	0	193.250	0.513	10	30		ACEERN
COCCN(C)N=C1C[C@@H](C)N(C)C1	794973747	582923177	/nfs/dbraw/zinc/92/31/77/582923177.db2.gz	IDQPMVOTTRNUAV-SECBINFHSA-N	0	0	199.298	0.645	10	30		ACEERN
C=CCNNC1=CC(=O)N2CCC[C@@H]12	794992837	582923220	/nfs/dbraw/zinc/92/32/20/582923220.db2.gz	JYHCWYDSUYMKMC-VIFPVBQESA-N	0	0	193.250	0.513	10	30		ACEERN
C#CCCCC(=O)OCC(=O)COC	795625948	582923422	/nfs/dbraw/zinc/92/34/22/582923422.db2.gz	DNNWLJAHOOYADC-UHFFFAOYSA-N	0	0	198.218	0.549	10	30		ACEERN
N#CCOC(=O)Cc1ccc(F)cn1	795897329	582923833	/nfs/dbraw/zinc/92/38/33/582923833.db2.gz	YCVSKZCWLWSEFC-UHFFFAOYSA-N	0	0	194.165	0.830	10	30		ACEERN
N#CCOC(=O)Cc1ncccc1F	795787701	582923980	/nfs/dbraw/zinc/92/39/80/582923980.db2.gz	DIJMBXBISIFHQW-UHFFFAOYSA-N	0	0	194.165	0.830	10	30		ACEERN
C#CCOC(=O)Cc1ncccc1F	795791322	582924026	/nfs/dbraw/zinc/92/40/26/582924026.db2.gz	FBHCJPGZFFUWRI-UHFFFAOYSA-N	0	0	193.177	0.940	10	30		ACEERN
C#CCN(C)Cc1nncn1C(C)C	795647636	582924045	/nfs/dbraw/zinc/92/40/45/582924045.db2.gz	GJFCHBOQKNFSLT-UHFFFAOYSA-N	0	0	192.266	0.924	10	30		ACEERN
Cn1ccc(CCC(=O)OCC#N)n1	795792013	582924094	/nfs/dbraw/zinc/92/40/94/582924094.db2.gz	BYMYBDINUHGGPV-UHFFFAOYSA-N	0	0	193.206	0.419	10	30		ACEERN
COCC(=O)COC(=O)C(C)(C)C#N	795446754	582924140	/nfs/dbraw/zinc/92/41/40/582924140.db2.gz	BTSINBFBHRXJIX-UHFFFAOYSA-N	0	0	199.206	0.295	10	30		ACEERN
CC#CCOC(=O)c1nccc(C)n1	795794628	582924175	/nfs/dbraw/zinc/92/41/75/582924175.db2.gz	GQTLWVKPLGWGCV-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
C#CCCOC(=O)c1nccc(C)n1	795801612	582924323	/nfs/dbraw/zinc/92/43/23/582924323.db2.gz	SBLRXVNFUSPTJE-UHFFFAOYSA-N	0	0	190.202	0.965	10	30		ACEERN
Cc1c(CC(=O)OCC#N)cnn1C	795871698	582924355	/nfs/dbraw/zinc/92/43/55/582924355.db2.gz	BYAGJPTZSFFVBI-UHFFFAOYSA-N	0	0	193.206	0.338	10	30		ACEERN
CCC(=O)[C@@H](C#N)C(=O)N1CCCC1	796634434	582924692	/nfs/dbraw/zinc/92/46/92/582924692.db2.gz	YXFUELTXUJDBBG-MRVPVSSYSA-N	0	0	194.234	0.728	10	30		ACEERN
CCC(=O)[C@H](C#N)C(=O)N1CCCC1	796634439	582924819	/nfs/dbraw/zinc/92/48/19/582924819.db2.gz	YXFUELTXUJDBBG-QMMMGPOBSA-N	0	0	194.234	0.728	10	30		ACEERN
C=C(C)CN(CC)C(=O)COC(C)=O	796767255	582926145	/nfs/dbraw/zinc/92/61/45/582926145.db2.gz	DDYWIZFMVUIIAJ-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
CCC(=O)OC1CCN(CC#N)CC1	796770344	582926228	/nfs/dbraw/zinc/92/62/28/582926228.db2.gz	SVVUMCLJOXFXOV-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](O)C(C)C	796838595	582926552	/nfs/dbraw/zinc/92/65/52/582926552.db2.gz	IYWWLOBDFGJSOK-SNVBAGLBSA-N	0	0	193.246	0.098	10	30		ACEERN
CC#CCCOC(=O)CC1OCCO1	797255236	582926952	/nfs/dbraw/zinc/92/69/52/582926952.db2.gz	HWLSVRVUYZCJPR-UHFFFAOYSA-N	0	0	198.218	0.706	10	30		ACEERN
C[C@@H](C#N)COC(=O)CC1OCCO1	797159647	582927024	/nfs/dbraw/zinc/92/70/24/582927024.db2.gz	DTUNDNMYXWBQCN-ZETCQYMHSA-N	0	0	199.206	0.452	10	30		ACEERN
N#CCCCOC(=O)CC1OCCO1	797205983	582927278	/nfs/dbraw/zinc/92/72/78/582927278.db2.gz	AMYCHJITUZPBMK-UHFFFAOYSA-N	0	0	199.206	0.596	10	30		ACEERN
C[C@H](CC#N)OC(=O)CC1OCCO1	797015461	582927361	/nfs/dbraw/zinc/92/73/61/582927361.db2.gz	GMESVUNGAPXDOR-SSDOTTSWSA-N	0	0	199.206	0.595	10	30		ACEERN
CC[C@@H](C#N)OC(=O)CC1OCCO1	797112677	582927384	/nfs/dbraw/zinc/92/73/84/582927384.db2.gz	ITKSNNSROKZRQD-ZETCQYMHSA-N	0	0	199.206	0.595	10	30		ACEERN
C[C@H](C#N)COC(=O)CC1OCCO1	797159645	582927411	/nfs/dbraw/zinc/92/74/11/582927411.db2.gz	DTUNDNMYXWBQCN-SSDOTTSWSA-N	0	0	199.206	0.452	10	30		ACEERN
CC[C@H](C#N)OC(=O)CC1OCCO1	797112676	582927559	/nfs/dbraw/zinc/92/75/59/582927559.db2.gz	ITKSNNSROKZRQD-SSDOTTSWSA-N	0	0	199.206	0.595	10	30		ACEERN
CC(C)(C#N)OC(=O)CC1OCCO1	797142847	582927569	/nfs/dbraw/zinc/92/75/69/582927569.db2.gz	YPGKVINFNPYEDY-UHFFFAOYSA-N	0	0	199.206	0.595	10	30		ACEERN
C[C@@H](CC#N)OC(=O)CC1OCCO1	797015471	582927574	/nfs/dbraw/zinc/92/75/74/582927574.db2.gz	GMESVUNGAPXDOR-ZETCQYMHSA-N	0	0	199.206	0.595	10	30		ACEERN
CCONC(=O)NCC1(CC#N)CC1	797517067	582927733	/nfs/dbraw/zinc/92/77/33/582927733.db2.gz	AQYDBPDURQCVTO-UHFFFAOYSA-N	0	0	197.238	0.931	10	30		ACEERN
CON(C)C(=O)NCC1(CC#N)CC1	797564252	582927807	/nfs/dbraw/zinc/92/78/07/582927807.db2.gz	HPFRUGQINTVLOI-UHFFFAOYSA-N	0	0	197.238	0.883	10	30		ACEERN
N#CCCNC(=O)N[C@@H]1C[C@H]1C1CC1	797521569	582928049	/nfs/dbraw/zinc/92/80/49/582928049.db2.gz	XGLLSUPBCWQMNV-DTWKUNHWSA-N	0	0	193.250	0.998	10	30		ACEERN
C#CCCNC(=O)NCC1(C#N)CC1	797581179	582928061	/nfs/dbraw/zinc/92/80/61/582928061.db2.gz	NLPRHVYDLOANCY-UHFFFAOYSA-N	0	0	191.234	0.613	10	30		ACEERN
C#CCNC(=O)Cc1ccc(F)cn1	798152528	582929656	/nfs/dbraw/zinc/92/96/56/582929656.db2.gz	UJIMMJGHUJBKHT-UHFFFAOYSA-N	0	0	192.193	0.513	10	30		ACEERN
C#CC(=O)Nc1ccc(O)c(OC)c1	798097623	582929835	/nfs/dbraw/zinc/92/98/35/582929835.db2.gz	NZVUTQXTAIMRJP-UHFFFAOYSA-N	0	0	191.186	0.973	10	30		ACEERN
N#CCNC(=O)Cc1ccc(F)cn1	798176591	582930018	/nfs/dbraw/zinc/93/00/18/582930018.db2.gz	KDKAOZNGVCTPSQ-UHFFFAOYSA-N	0	0	193.181	0.403	10	30		ACEERN
Cn1nncc1C(=O)OCCCC#N	798797592	582932127	/nfs/dbraw/zinc/93/21/27/582932127.db2.gz	DOPYRDVJTBDTRX-UHFFFAOYSA-N	0	0	194.194	0.276	10	30		ACEERN
Cc1nc2c(C(=O)NO)ccnc2[nH]1	798107013	582930193	/nfs/dbraw/zinc/93/01/93/582930193.db2.gz	AOZRRZVBMUGZJA-UHFFFAOYSA-N	0	0	192.178	0.385	10	30		ACEERN
C#CCCNC(=O)N[C@H](C#C)C(C)C	798533092	582930335	/nfs/dbraw/zinc/93/03/35/582930335.db2.gz	IYXDJGAMPGBEEY-SNVBAGLBSA-N	0	0	192.262	0.967	10	30		ACEERN
C#CCCCOC(=O)CC1OCCO1	798209348	582930342	/nfs/dbraw/zinc/93/03/42/582930342.db2.gz	HIDQVBHWOOOSTJ-UHFFFAOYSA-N	0	0	198.218	0.706	10	30		ACEERN
C#C[C@@H](C)OC(=O)CC1OCCCO1	798210120	582930381	/nfs/dbraw/zinc/93/03/81/582930381.db2.gz	LHNBVFCLQHVMBM-MRVPVSSYSA-N	0	0	198.218	0.704	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C#C)C(C)C	798533090	582930563	/nfs/dbraw/zinc/93/05/63/582930563.db2.gz	IYXDJGAMPGBEEY-JTQLQIEISA-N	0	0	192.262	0.967	10	30		ACEERN
C#C[C@H](C)OC(=O)CC1OCCCO1	798210121	582930700	/nfs/dbraw/zinc/93/07/00/582930700.db2.gz	LHNBVFCLQHVMBM-QMMMGPOBSA-N	0	0	198.218	0.704	10	30		ACEERN
C#Cc1cncc(C(=O)N[C@@H](C)C#N)c1	798246172	582930770	/nfs/dbraw/zinc/93/07/70/582930770.db2.gz	CXNYVPXFKCIMPR-QMMMGPOBSA-N	0	0	199.213	0.705	10	30		ACEERN
Cc1cc(C#N)nc(N2CCCO2)n1	798216987	582930795	/nfs/dbraw/zinc/93/07/95/582930795.db2.gz	FJNYVPUAKNLRAO-UHFFFAOYSA-N	0	0	190.206	0.798	10	30		ACEERN
C=CCN(C(=O)CNC(N)=O)C(C)C	798325217	582930877	/nfs/dbraw/zinc/93/08/77/582930877.db2.gz	RPFNGWARTYPVTI-UHFFFAOYSA-N	0	0	199.254	0.078	10	30		ACEERN
C#CCCOC(=O)CC1OCCCO1	798209766	582931213	/nfs/dbraw/zinc/93/12/13/582931213.db2.gz	XKOFOYQBZUPPFN-UHFFFAOYSA-N	0	0	198.218	0.706	10	30		ACEERN
C#CCN(CC#N)C(=O)C[C@H](C)OC	798800236	582931411	/nfs/dbraw/zinc/93/14/11/582931411.db2.gz	CRVXWPJJHILAEV-VIFPVBQESA-N	0	0	194.234	0.397	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cnnn1C	798842153	582931416	/nfs/dbraw/zinc/93/14/16/582931416.db2.gz	UKLKOGBSNZBERN-LURJTMIESA-N	0	0	194.194	0.132	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H](CC)OC	798804101	582931438	/nfs/dbraw/zinc/93/14/38/582931438.db2.gz	FFRJUSXFGCLLEP-SECBINFHSA-N	0	0	194.234	0.397	10	30		ACEERN
C=C[C@H](CC)OC(=O)c1cnnn1C	798847783	582931580	/nfs/dbraw/zinc/93/15/80/582931580.db2.gz	UXKSITFXTBFKHR-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C#CCOC(=O)[C@@]1(C)CCC(=O)NC1	798781358	582931617	/nfs/dbraw/zinc/93/16/17/582931617.db2.gz	SHLCZJWVMLTUGI-JTQLQIEISA-N	0	0	195.218	0.079	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C\C1CC1	798803273	582932033	/nfs/dbraw/zinc/93/20/33/582932033.db2.gz	XLPJQVLYFRIAAS-WAYWQWQTSA-N	0	0	188.230	0.938	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C/C1CC1	798803271	582931884	/nfs/dbraw/zinc/93/18/84/582931884.db2.gz	XLPJQVLYFRIAAS-AATRIKPKSA-N	0	0	188.230	0.938	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@H](CC)OC	798804102	582932062	/nfs/dbraw/zinc/93/20/62/582932062.db2.gz	FFRJUSXFGCLLEP-VIFPVBQESA-N	0	0	194.234	0.397	10	30		ACEERN
C#CCN(CC#N)C(=O)C[C@@H](C)OC	798800232	582932072	/nfs/dbraw/zinc/93/20/72/582932072.db2.gz	CRVXWPJJHILAEV-SECBINFHSA-N	0	0	194.234	0.397	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cnnn1C	798830420	582932091	/nfs/dbraw/zinc/93/20/91/582932091.db2.gz	RLLRCXTVMZJDJT-ZCFIWIBFSA-N	0	0	194.194	0.274	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cnnn1C	798830419	582932111	/nfs/dbraw/zinc/93/21/11/582932111.db2.gz	RLLRCXTVMZJDJT-LURJTMIESA-N	0	0	194.194	0.274	10	30		ACEERN
C#CCC[C@@H](O)CNC(=O)[C@H]1C[C@@H]1C	799074743	582932221	/nfs/dbraw/zinc/93/22/21/582932221.db2.gz	BUTLWKHTZQHFAZ-AEJSXWLSSA-N	0	0	195.262	0.533	10	30		ACEERN
C#CCCCNC(=O)N(C)CCCO	799597776	582932389	/nfs/dbraw/zinc/93/23/89/582932389.db2.gz	WRFNBVSMZGGQDE-UHFFFAOYSA-N	0	0	198.266	0.424	10	30		ACEERN
C#CCCNC(=O)C1(COCC)CC1	799335648	582932400	/nfs/dbraw/zinc/93/24/00/582932400.db2.gz	IVMZAYJYEIYIIH-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C=CCCC(=O)OCc1nnn(C)n1	799482656	582932519	/nfs/dbraw/zinc/93/25/19/582932519.db2.gz	GMMLKTCDDTWTRK-UHFFFAOYSA-N	0	0	196.210	0.220	10	30		ACEERN
O=C1C=C(NNC2CC2)[C@H]2CCCN12	799485082	582932585	/nfs/dbraw/zinc/93/25/85/582932585.db2.gz	NKRVUXYYORKCTD-SECBINFHSA-N	0	0	193.250	0.489	10	30		ACEERN
C#CCN(CC#N)CCC(=O)OCC	799201579	582932605	/nfs/dbraw/zinc/93/26/05/582932605.db2.gz	FUTBEVGAVJXALU-UHFFFAOYSA-N	0	0	194.234	0.398	10	30		ACEERN
CCCNNC1=CC(=O)N2CCC[C@@H]12	799477004	582932741	/nfs/dbraw/zinc/93/27/41/582932741.db2.gz	DJSVVQABILYLPL-VIFPVBQESA-N	0	0	195.266	0.737	10	30		ACEERN
C#CCN(CC#N)CCOCC1CC1	799201587	582932748	/nfs/dbraw/zinc/93/27/48/582932748.db2.gz	GSQONHPXGARHPI-UHFFFAOYSA-N	0	0	192.262	0.872	10	30		ACEERN
CCCNNC1=CC(=O)N2CCC[C@H]12	799477001	582932797	/nfs/dbraw/zinc/93/27/97/582932797.db2.gz	DJSVVQABILYLPL-SECBINFHSA-N	0	0	195.266	0.737	10	30		ACEERN
O=C1C=C(NNC2CC2)[C@@H]2CCCN12	799485083	582932979	/nfs/dbraw/zinc/93/29/79/582932979.db2.gz	NKRVUXYYORKCTD-VIFPVBQESA-N	0	0	193.250	0.489	10	30		ACEERN
C#CCN(CC#N)Cc1ncccn1	799201596	582933039	/nfs/dbraw/zinc/93/30/39/582933039.db2.gz	HNOCSQNXBNXBKY-UHFFFAOYSA-N	0	0	186.218	0.435	10	30		ACEERN
C#CCCNC(=O)[C@@H]1O[C@@H](C)C[C@H]1C	799936936	582933362	/nfs/dbraw/zinc/93/33/62/582933362.db2.gz	CDDIIXKXUJFGPR-KXUCPTDWSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCC(C)(C)C(=O)N(C)CCCO	799792588	582933594	/nfs/dbraw/zinc/93/35/94/582933594.db2.gz	AVGKHDPKLOPELI-UHFFFAOYSA-N	0	0	197.278	0.877	10	30		ACEERN
C[C@]12C[C@H]1CCCC2=NNCC(N)=O	799885396	582933762	/nfs/dbraw/zinc/93/37/62/582933762.db2.gz	GQSBRNFPSLSYSM-XCBNKYQSSA-N	0	0	195.266	0.627	10	30		ACEERN
C#CCCNC(=O)[C@@H]1O[C@H](C)C[C@H]1C	799936938	582933790	/nfs/dbraw/zinc/93/37/90/582933790.db2.gz	CDDIIXKXUJFGPR-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCCNC(=O)[C@@H]1O[C@H](C)C[C@@H]1C	799936935	582933933	/nfs/dbraw/zinc/93/39/33/582933933.db2.gz	CDDIIXKXUJFGPR-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@@]12C[C@@H]1CCCC2=NNCC(N)=O	799885395	582933991	/nfs/dbraw/zinc/93/39/91/582933991.db2.gz	GQSBRNFPSLSYSM-OIBJUYFYSA-N	0	0	195.266	0.627	10	30		ACEERN
C#CCCNC(=O)[C@@H]1O[C@@H](C)C[C@@H]1C	799936937	582934011	/nfs/dbraw/zinc/93/40/11/582934011.db2.gz	CDDIIXKXUJFGPR-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN(C)C(=O)C1(COCC)CC1	799728771	582934026	/nfs/dbraw/zinc/93/40/26/582934026.db2.gz	DZHPWFZQGLQFNQ-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CC(=O)CCC(=O)N[C@@H](C#N)C1CC1	800488317	582934240	/nfs/dbraw/zinc/93/42/40/582934240.db2.gz	PRHWCVNFQMHVID-VIFPVBQESA-N	0	0	194.234	0.774	10	30		ACEERN
CC(=O)CCC(=O)N[C@H](C#N)C1CC1	800488310	582934311	/nfs/dbraw/zinc/93/43/11/582934311.db2.gz	PRHWCVNFQMHVID-SECBINFHSA-N	0	0	194.234	0.774	10	30		ACEERN
C#CCN(C)c1nnc(C2CC2)n1C	800725498	582934399	/nfs/dbraw/zinc/93/43/99/582934399.db2.gz	FDBMLQMORDJSAA-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
C#CC(=O)N1CC(C2CCOCC2)C1	800600836	582934542	/nfs/dbraw/zinc/93/45/42/582934542.db2.gz	RWXKRZDDHPTJCW-UHFFFAOYSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CCN(C(=O)CCC(C)=O)C1CC1	800535761	582934566	/nfs/dbraw/zinc/93/45/66/582934566.db2.gz	HNAAXHFFHIKVCH-UHFFFAOYSA-N	0	0	193.246	0.980	10	30		ACEERN
C#CCN(C)c1nnc(C)n1CC=C	800778200	582934870	/nfs/dbraw/zinc/93/48/70/582934870.db2.gz	AREPTKPFUCHLEZ-UHFFFAOYSA-N	0	0	190.250	0.842	10	30		ACEERN
CC#CC(=O)NCCc1cnn(C)c1	801134253	582935367	/nfs/dbraw/zinc/93/53/67/582935367.db2.gz	CISMYZROGFTCAI-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
CC#CC(=O)N1CCO[C@@H](C2CC2)C1	801202124	582935620	/nfs/dbraw/zinc/93/56/20/582935620.db2.gz	VAACCNFRMXGHBH-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C)[C@@H](OC)C1	801219585	582935740	/nfs/dbraw/zinc/93/57/40/582935740.db2.gz	LRDPYCXROMMNSY-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CC(=O)N1CCO[C@H](C2CC2)C1	801202123	582935824	/nfs/dbraw/zinc/93/58/24/582935824.db2.gz	VAACCNFRMXGHBH-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
CC#CC(=O)NCC1(C)OCCCO1	801235474	582935845	/nfs/dbraw/zinc/93/58/45/582935845.db2.gz	VQJJMHSBCNJXJP-UHFFFAOYSA-N	0	0	197.234	0.279	10	30		ACEERN
COC(=O)CCCCC(=O)OCC#N	801352893	582935869	/nfs/dbraw/zinc/93/58/69/582935869.db2.gz	UHQPSEARCVKZDJ-UHFFFAOYSA-N	0	0	199.206	0.787	10	30		ACEERN
CC#CC(=O)N(C)[C@@H](CO)CC(C)C	801198735	582935876	/nfs/dbraw/zinc/93/58/76/582935876.db2.gz	BHEVVWKPQBAWIO-SNVBAGLBSA-N	0	0	197.278	0.875	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C)[C@H](OC)C1	801219586	582935879	/nfs/dbraw/zinc/93/58/79/582935879.db2.gz	LRDPYCXROMMNSY-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C)[C@@H](OC)C1	801219587	582935882	/nfs/dbraw/zinc/93/58/82/582935882.db2.gz	LRDPYCXROMMNSY-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CC(=O)N1CC([C@H]2CCOC2)C1	801296250	582935915	/nfs/dbraw/zinc/93/59/15/582935915.db2.gz	HVQSDKQCGBKPBK-VIFPVBQESA-N	0	0	193.246	0.505	10	30		ACEERN
CC#CC(=O)Nc1cn(C)nc1OC	801222727	582936003	/nfs/dbraw/zinc/93/60/03/582936003.db2.gz	BLLDVZQCKUUMMU-UHFFFAOYSA-N	0	0	193.206	0.391	10	30		ACEERN
CC#CC(=O)NCc1cccnc1F	801297746	582936107	/nfs/dbraw/zinc/93/61/07/582936107.db2.gz	PLIRNUVUDUJIOP-UHFFFAOYSA-N	0	0	192.193	0.860	10	30		ACEERN
CC#CC(=O)N(C)[C@H](CO)CC(C)C	801198733	582936119	/nfs/dbraw/zinc/93/61/19/582936119.db2.gz	BHEVVWKPQBAWIO-JTQLQIEISA-N	0	0	197.278	0.875	10	30		ACEERN
CC#CC(=O)NCCOCC1CCC1	801193977	582936153	/nfs/dbraw/zinc/93/61/53/582936153.db2.gz	HFHZXAWISTWWLD-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CC(=O)NCc1ncccc1O	801296090	582936175	/nfs/dbraw/zinc/93/61/75/582936175.db2.gz	BRQZWSPMSWRTKZ-UHFFFAOYSA-N	0	0	190.202	0.427	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C)[C@H](OC)C1	801219584	582936211	/nfs/dbraw/zinc/93/62/11/582936211.db2.gz	LRDPYCXROMMNSY-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CC(=O)Nc1cc(OC)n(C)n1	801198742	582936242	/nfs/dbraw/zinc/93/62/42/582936242.db2.gz	BRFMMERBMXQQSA-UHFFFAOYSA-N	0	0	193.206	0.391	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1CC[C@H](O)CC1	801218911	582936266	/nfs/dbraw/zinc/93/62/66/582936266.db2.gz	AEZGEECWSOIRFQ-MGCOHNPYSA-N	0	0	195.262	0.772	10	30		ACEERN
CC#CC(=O)N1CC([C@@H]2CCOC2)C1	801296249	582936270	/nfs/dbraw/zinc/93/62/70/582936270.db2.gz	HVQSDKQCGBKPBK-SECBINFHSA-N	0	0	193.246	0.505	10	30		ACEERN
CC#CC(=O)N1CC=C(COC)CC1	801200058	582936273	/nfs/dbraw/zinc/93/62/73/582936273.db2.gz	CQRQIWXSSPLEAL-UHFFFAOYSA-N	0	0	193.246	0.815	10	30		ACEERN
C[C@H](C#N)OCCOC(=O)C1COC1	801860546	582936701	/nfs/dbraw/zinc/93/67/01/582936701.db2.gz	LLACNSFIGGVJKQ-SSDOTTSWSA-N	0	0	199.206	0.105	10	30		ACEERN
C#CCN(CC#C)CCO[C@@H](C)C#N	801925490	582937123	/nfs/dbraw/zinc/93/71/23/582937123.db2.gz	NQMAIIORSGJXLH-NSHDSACASA-N	0	0	190.246	0.483	10	30		ACEERN
C#CCN(CC#C)CCO[C@H](C)C#N	801925489	582937159	/nfs/dbraw/zinc/93/71/59/582937159.db2.gz	NQMAIIORSGJXLH-LLVKDONJSA-N	0	0	190.246	0.483	10	30		ACEERN
C[C@@H](C#N)OCCOC(=O)C1COC1	801860547	582937229	/nfs/dbraw/zinc/93/72/29/582937229.db2.gz	LLACNSFIGGVJKQ-ZETCQYMHSA-N	0	0	199.206	0.105	10	30		ACEERN
C#CCN(CC#N)CCO[C@@H](C)C#N	801952712	582937406	/nfs/dbraw/zinc/93/74/06/582937406.db2.gz	CBSGNNFRXDSFKM-JTQLQIEISA-N	0	0	191.234	0.374	10	30		ACEERN
C#CCN(CC#N)CCO[C@H](C)C#N	801952714	582937420	/nfs/dbraw/zinc/93/74/20/582937420.db2.gz	CBSGNNFRXDSFKM-SNVBAGLBSA-N	0	0	191.234	0.374	10	30		ACEERN
C#CCOC(=O)c1oc(CO)cc1C	801420468	582937546	/nfs/dbraw/zinc/93/75/46/582937546.db2.gz	XABOTPZHJITBCS-UHFFFAOYSA-N	0	0	194.186	0.870	10	30		ACEERN
Cc1cc(CO)oc1C(=O)OCC#N	801420402	582937633	/nfs/dbraw/zinc/93/76/33/582937633.db2.gz	VFXDSNDSJLKSPN-UHFFFAOYSA-N	0	0	195.174	0.761	10	30		ACEERN
C#CCN(C)C(=O)C1(COC)CCC1	803179941	582938215	/nfs/dbraw/zinc/93/82/15/582938215.db2.gz	CMMUIWQGBZJDGT-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCO[C@H]1CC	802939649	582938284	/nfs/dbraw/zinc/93/82/84/582938284.db2.gz	RHXLWQFLNGDBKF-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C=C(C)CCOC(=O)[C@@H]1CNC(=O)N1	803348539	582938747	/nfs/dbraw/zinc/93/87/47/582938747.db2.gz	RRRLDLUFKOVXDR-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C(C)CCOC(=O)[C@H]1CNC(=O)N1	803348538	582939134	/nfs/dbraw/zinc/93/91/34/582939134.db2.gz	RRRLDLUFKOVXDR-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C#CC(=O)Nc1nnc(C)n1C1CC1	803763913	582939747	/nfs/dbraw/zinc/93/97/47/582939747.db2.gz	HTMKSOFTGMINRR-UHFFFAOYSA-N	0	0	190.206	0.493	10	30		ACEERN
C#CCC(CC#C)C(=O)OCCOC	803699997	582939808	/nfs/dbraw/zinc/93/98/08/582939808.db2.gz	YLUNSSUCIKIULQ-UHFFFAOYSA-N	0	0	194.230	0.839	10	30		ACEERN
C#CCC(CC#C)C(=O)OCC(C)=O	803700695	582940117	/nfs/dbraw/zinc/94/01/17/582940117.db2.gz	ZNSGMOSNJZNJSW-UHFFFAOYSA-N	0	0	192.214	0.781	10	30		ACEERN
C#CCC(CC#C)C(=O)OCCCO	803699325	582940307	/nfs/dbraw/zinc/94/03/07/582940307.db2.gz	ZEBHASWGKZHDDQ-UHFFFAOYSA-N	0	0	194.230	0.575	10	30		ACEERN
C#CCC(CC#C)C(=O)OC[C@@H](C)O	803698674	582940326	/nfs/dbraw/zinc/94/03/26/582940326.db2.gz	WHHFWCIAEHQSDO-SECBINFHSA-N	0	0	194.230	0.573	10	30		ACEERN
C#CCOC(=O)c1cc(C#N)ccn1	803847573	582940332	/nfs/dbraw/zinc/94/03/32/582940332.db2.gz	KFCYMALTANDIOA-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
N#Cc1ccnc(C(=O)OCCO)c1	803847843	582940344	/nfs/dbraw/zinc/94/03/44/582940344.db2.gz	VVTNTLKJPWLLDC-UHFFFAOYSA-N	0	0	192.174	0.102	10	30		ACEERN
C#CC(=O)N1CC[C@]2(CCCOC2)C1	803690081	582940346	/nfs/dbraw/zinc/94/03/46/582940346.db2.gz	CQGGSIHYYWIATP-LLVKDONJSA-N	0	0	193.246	0.649	10	30		ACEERN
C#CC(=O)N1CC[C@@]2(CCCOC2)C1	803690082	582940350	/nfs/dbraw/zinc/94/03/50/582940350.db2.gz	CQGGSIHYYWIATP-NSHDSACASA-N	0	0	193.246	0.649	10	30		ACEERN
C#CCC(CC#C)C(=O)OC[C@H](C)O	803698675	582940377	/nfs/dbraw/zinc/94/03/77/582940377.db2.gz	WHHFWCIAEHQSDO-VIFPVBQESA-N	0	0	194.230	0.573	10	30		ACEERN
C=CCN(C)CN1CC[C@H](C)C1=O	840046610	582940941	/nfs/dbraw/zinc/94/09/41/582940941.db2.gz	GDLCRVVYFMNSCV-VIFPVBQESA-N	0	0	182.267	0.930	10	30		ACEERN
C=CCN(C)CN1CC[C@@H](C)C1=O	840046609	582940948	/nfs/dbraw/zinc/94/09/48/582940948.db2.gz	GDLCRVVYFMNSCV-SECBINFHSA-N	0	0	182.267	0.930	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@H]1C[C@@H](OC)C1	804302962	582940983	/nfs/dbraw/zinc/94/09/83/582940983.db2.gz	ACPYUQWTQKOHOO-DTORHVGOSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CCOC(=O)COc1cc(C)on1	804357339	582941039	/nfs/dbraw/zinc/94/10/39/582941039.db2.gz	DTYJJTANBGRBQH-UHFFFAOYSA-N	0	0	195.174	0.538	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCCN1C(C)=O	804325288	582941082	/nfs/dbraw/zinc/94/10/82/582941082.db2.gz	RTFWHFRWIKTCHW-VIFPVBQESA-N	0	0	195.218	0.174	10	30		ACEERN
C=C[C@@H](C)ONC(=O)[C@@H]1[C@H]2COC[C@H]21	855026752	583245099	/nfs/dbraw/zinc/24/50/99/583245099.db2.gz	OIODILZMYKNGEX-HXFLIBJXSA-N	0	0	197.234	0.501	10	30		ACEERN
C#CCC(CC#C)C(=O)N[C@@H](C)CO	806433482	582941522	/nfs/dbraw/zinc/94/15/22/582941522.db2.gz	MPGWKHMCJFMLLS-VIFPVBQESA-N	0	0	193.246	0.146	10	30		ACEERN
C=CCCON1C(=O)N[C@H](CC)C1=O	806673457	582941559	/nfs/dbraw/zinc/94/15/59/582941559.db2.gz	INJXOHDRKDXJJL-SSDOTTSWSA-N	0	0	198.222	0.825	10	30		ACEERN
CO[C@@H](C(=O)NO)c1ccc(O)cc1	806397843	582941618	/nfs/dbraw/zinc/94/16/18/582941618.db2.gz	ZLMXRUVTVGRCLL-MRVPVSSYSA-N	0	0	197.190	0.585	10	30		ACEERN
C#CCC(CC#C)C(=O)N[C@H](C)CO	806433478	582941633	/nfs/dbraw/zinc/94/16/33/582941633.db2.gz	MPGWKHMCJFMLLS-SECBINFHSA-N	0	0	193.246	0.146	10	30		ACEERN
O=C(NO)c1ccnc2ccncc12	806397909	582941646	/nfs/dbraw/zinc/94/16/46/582941646.db2.gz	ZZSSOUWUPBQGEU-UHFFFAOYSA-N	0	0	189.174	0.749	10	30		ACEERN
CO[C@H](C(=O)NO)c1ccc(O)cc1	806397849	582941663	/nfs/dbraw/zinc/94/16/63/582941663.db2.gz	ZLMXRUVTVGRCLL-QMMMGPOBSA-N	0	0	197.190	0.585	10	30		ACEERN
C#CC1(O)CC(C(=O)NC(C)C)C1	757122159	582942127	/nfs/dbraw/zinc/94/21/27/582942127.db2.gz	ANJHYSSTPGKXCT-UHFFFAOYSA-N	0	0	181.235	0.285	10	30		ACEERN
C#CCC(CC#C)C(=O)N1CC(F)C1	807225719	582942339	/nfs/dbraw/zinc/94/23/39/582942339.db2.gz	ICUMJGCEIPZNOR-UHFFFAOYSA-N	0	0	193.221	0.830	10	30		ACEERN
C#CC1(O)CCC2(CC1)COC2	757122246	582942495	/nfs/dbraw/zinc/94/24/95/582942495.db2.gz	FHYIERCIFIHHGN-UHFFFAOYSA-N	0	0	166.220	0.941	10	30		ACEERN
CC[C@@H](CC#N)N1CC[C@@H]1C(N)=O	757154788	582944584	/nfs/dbraw/zinc/94/45/84/582944584.db2.gz	BCSPGPIJYNUNAW-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1CC[C@H]1C(N)=O	757154888	582945429	/nfs/dbraw/zinc/94/54/29/582945429.db2.gz	BWTAYFLWTNJVRX-CIUDSAMLSA-N	0	0	193.250	0.238	10	30		ACEERN
N#CCCCCN1CC[C@@H]1C(N)=O	757154737	582945570	/nfs/dbraw/zinc/94/55/70/582945570.db2.gz	AYPZICSGJGSWRP-MRVPVSSYSA-N	0	0	181.239	0.240	10	30		ACEERN
N#CCC1(CN2CC[C@H]2C(N)=O)CC1	757156551	582945617	/nfs/dbraw/zinc/94/56/17/582945617.db2.gz	LHQYYMXAKMAQBB-QMMMGPOBSA-N	0	0	193.250	0.240	10	30		ACEERN
C[C@@H](S)[C@@H]1CCS(=O)(=O)C1	757159145	582945630	/nfs/dbraw/zinc/94/56/30/582945630.db2.gz	GTVVAEBMXCTWEH-PHDIDXHHSA-N	0	0	180.294	0.739	10	30		ACEERN
C[C@H](S)[C@@H]1CCS(=O)(=O)C1	757159140	582945713	/nfs/dbraw/zinc/94/57/13/582945713.db2.gz	GTVVAEBMXCTWEH-NTSWFWBYSA-N	0	0	180.294	0.739	10	30		ACEERN
C[C@H](S)[C@H]1CCS(=O)(=O)C1	757159149	582945754	/nfs/dbraw/zinc/94/57/54/582945754.db2.gz	GTVVAEBMXCTWEH-WDSKDSINSA-N	0	0	180.294	0.739	10	30		ACEERN
CC[C@@H](CC#N)N1CC[C@H]1C(N)=O	757154800	582945888	/nfs/dbraw/zinc/94/58/88/582945888.db2.gz	BCSPGPIJYNUNAW-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
N#CCC1(CN2CC[C@@H]2C(N)=O)CC1	757156549	582945900	/nfs/dbraw/zinc/94/59/00/582945900.db2.gz	LHQYYMXAKMAQBB-MRVPVSSYSA-N	0	0	193.250	0.240	10	30		ACEERN
CC[C@H](CC#N)N1CC[C@@H]1C(N)=O	757154783	582945913	/nfs/dbraw/zinc/94/59/13/582945913.db2.gz	BCSPGPIJYNUNAW-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](S)[C@H]1CCS(=O)(=O)C1	757159146	582945916	/nfs/dbraw/zinc/94/59/16/582945916.db2.gz	GTVVAEBMXCTWEH-RITPCOANSA-N	0	0	180.294	0.739	10	30		ACEERN
CC[C@H](CC#N)N1CC[C@H]1C(N)=O	757154797	582945935	/nfs/dbraw/zinc/94/59/35/582945935.db2.gz	BCSPGPIJYNUNAW-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1CC[C@@H]1C(N)=O	757154889	582946020	/nfs/dbraw/zinc/94/60/20/582946020.db2.gz	BWTAYFLWTNJVRX-DJLDLDEBSA-N	0	0	193.250	0.238	10	30		ACEERN
N#CCCCCN1CC[C@H]1C(N)=O	757154739	582946053	/nfs/dbraw/zinc/94/60/53/582946053.db2.gz	AYPZICSGJGSWRP-QMMMGPOBSA-N	0	0	181.239	0.240	10	30		ACEERN
S[C@@H]1C[C@@H]2COC[C@@H]21	757162283	582946459	/nfs/dbraw/zinc/94/64/59/582946459.db2.gz	FJZJSBHQBXWKIR-NGJCXOISSA-N	0	0	130.212	0.951	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(C#N)ccn1	807273972	582946651	/nfs/dbraw/zinc/94/66/51/582946651.db2.gz	DHHCRSGLWSGGEZ-QMMMGPOBSA-N	0	0	199.213	0.705	10	30		ACEERN
C#CCC(CC#C)C(=O)N[C@@H](C)C#C	807274022	582946702	/nfs/dbraw/zinc/94/67/02/582946702.db2.gz	GBIMVGMDWIUSLY-JTQLQIEISA-N	0	0	187.242	0.787	10	30		ACEERN
COC1(OC)CCOC[C@H]1S	757159778	582946772	/nfs/dbraw/zinc/94/67/72/582946772.db2.gz	VSBHHYMMDOCZAX-ZCFIWIBFSA-N	0	0	178.253	0.694	10	30		ACEERN
C#CCC(CC#C)C(=O)N[C@H](C)C#C	807274023	582946861	/nfs/dbraw/zinc/94/68/61/582946861.db2.gz	GBIMVGMDWIUSLY-SNVBAGLBSA-N	0	0	187.242	0.787	10	30		ACEERN
OCCCn1cc(CS)nn1	757162090	582946908	/nfs/dbraw/zinc/94/69/08/582946908.db2.gz	BHDMLHONICZZMQ-UHFFFAOYSA-N	0	0	173.241	0.090	10	30		ACEERN
COC1(OC)CCOC[C@@H]1S	757159763	582946973	/nfs/dbraw/zinc/94/69/73/582946973.db2.gz	VSBHHYMMDOCZAX-LURJTMIESA-N	0	0	178.253	0.694	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(C#N)ccn1	807273971	582947003	/nfs/dbraw/zinc/94/70/03/582947003.db2.gz	DHHCRSGLWSGGEZ-MRVPVSSYSA-N	0	0	199.213	0.705	10	30		ACEERN
Cn1ncc(O)c1CS	757159781	582947142	/nfs/dbraw/zinc/94/71/42/582947142.db2.gz	WAGVPMOAZXWFIQ-UHFFFAOYSA-N	0	0	144.199	0.556	10	30		ACEERN
CN(C)c1ncc(CS)n1C	757159511	582947214	/nfs/dbraw/zinc/94/72/14/582947214.db2.gz	CTHWQPOJFAXWBZ-UHFFFAOYSA-N	0	0	171.269	0.916	10	30		ACEERN
N#C[C@@H](CN1CC[C@@H]1C(N)=O)C1CC1	757160751	582947548	/nfs/dbraw/zinc/94/75/48/582947548.db2.gz	SJPIZDOTQZXDIY-DTWKUNHWSA-N	0	0	193.250	0.096	10	30		ACEERN
S[C@H]1C[C@@H]2COC[C@H]12	757162286	582947553	/nfs/dbraw/zinc/94/75/53/582947553.db2.gz	FJZJSBHQBXWKIR-SRQIZXRXSA-N	0	0	130.212	0.951	10	30		ACEERN
O=S1CCC(S)CC1	757162002	582947719	/nfs/dbraw/zinc/94/77/19/582947719.db2.gz	AUCBBQOYOYUJGI-UHFFFAOYSA-N	0	0	150.268	0.827	10	30		ACEERN
N#C[C@H](CN1CC[C@H]1C(N)=O)C1CC1	757160749	582947755	/nfs/dbraw/zinc/94/77/55/582947755.db2.gz	SJPIZDOTQZXDIY-BDAKNGLRSA-N	0	0	193.250	0.096	10	30		ACEERN
N#C[C@@H](CN1CC[C@H]1C(N)=O)C1CC1	757160752	582947889	/nfs/dbraw/zinc/94/78/89/582947889.db2.gz	SJPIZDOTQZXDIY-IUCAKERBSA-N	0	0	193.250	0.096	10	30		ACEERN
N#C[C@H](CN1CC[C@@H]1C(N)=O)C1CC1	757160755	582948086	/nfs/dbraw/zinc/94/80/86/582948086.db2.gz	SJPIZDOTQZXDIY-RKDXNWHRSA-N	0	0	193.250	0.096	10	30		ACEERN
[NH3+][C@@H](CC#CC1CC1)C(=O)[O-]	757170958	582948881	/nfs/dbraw/zinc/94/88/81/582948881.db2.gz	RFDVWELYJYBERF-ZETCQYMHSA-N	0	0	153.181	0.202	10	30		ACEERN
C=C[C@H]([NH3+])[C@H](C)C(=O)[O-]	757171802	582948560	/nfs/dbraw/zinc/94/85/60/582948560.db2.gz	IVFXPVPGOSLTLM-WHFBIAKZSA-N	0	0	129.159	0.220	10	30		ACEERN
C=C[C@@H]([NH3+])[C@H](C)C(=O)[O-]	757171768	582948599	/nfs/dbraw/zinc/94/85/99/582948599.db2.gz	IVFXPVPGOSLTLM-CRCLSJGQSA-N	0	0	129.159	0.220	10	30		ACEERN
[NH3+][C@H](CC#CC1CC1)C(=O)[O-]	757170957	582948640	/nfs/dbraw/zinc/94/86/40/582948640.db2.gz	RFDVWELYJYBERF-SSDOTTSWSA-N	0	0	153.181	0.202	10	30		ACEERN
C=C[C@@H]([NH3+])[C@@H](C)C(=O)[O-]	757171774	582948908	/nfs/dbraw/zinc/94/89/08/582948908.db2.gz	IVFXPVPGOSLTLM-RFZPGFLSSA-N	0	0	129.159	0.220	10	30		ACEERN
C=C[C@H]([NH3+])[C@@H](C)C(=O)[O-]	757171781	582948835	/nfs/dbraw/zinc/94/88/35/582948835.db2.gz	IVFXPVPGOSLTLM-UHNVWZDZSA-N	0	0	129.159	0.220	10	30		ACEERN
COC(=O)[C@H](N)CC#CC1CC1	757175858	582949606	/nfs/dbraw/zinc/94/96/06/582949606.db2.gz	CVEUPZODLMWRDX-MRVPVSSYSA-N	0	0	167.208	0.290	10	30		ACEERN
C=CC[NH2+]Cc1cc(C(=O)[O-])nn1C	757179433	582949653	/nfs/dbraw/zinc/94/96/53/582949653.db2.gz	GYVBMJVVTQMORU-UHFFFAOYSA-N	0	0	195.222	0.394	10	30		ACEERN
COC(=O)[C@@H](N)CC#CC1CC1	757175859	582949657	/nfs/dbraw/zinc/94/96/57/582949657.db2.gz	CVEUPZODLMWRDX-QMMMGPOBSA-N	0	0	167.208	0.290	10	30		ACEERN
CCOC(=O)[C@@H](N)CC#CC1CC1	757175199	582949758	/nfs/dbraw/zinc/94/97/58/582949758.db2.gz	YACDFOCRNRTQRB-VIFPVBQESA-N	0	0	181.235	0.680	10	30		ACEERN
Cc1nn(-c2ncccn2)cc1C#N	757192669	582949960	/nfs/dbraw/zinc/94/99/60/582949960.db2.gz	ZNAUZLBTHPBHDM-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC(C)C1COS(=O)(=O)OC1	757193676	582950071	/nfs/dbraw/zinc/95/00/71/582950071.db2.gz	YRQYNNZTQCDLNQ-UHFFFAOYSA-N	0	0	180.225	0.550	10	30		ACEERN
C#CCC(CC#C)C(=O)N(C)CC#C	807377940	582950791	/nfs/dbraw/zinc/95/07/91/582950791.db2.gz	IMIWQMZGPSOZNT-UHFFFAOYSA-N	0	0	187.242	0.741	10	30		ACEERN
C#CCN(C)C(=O)C1CC(OCC)C1	807377924	582951113	/nfs/dbraw/zinc/95/11/13/582951113.db2.gz	HUJKGYIODIBCLE-UHFFFAOYSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(C)C(=O)c1cc(C#N)ccn1	807378012	582951163	/nfs/dbraw/zinc/95/11/63/582951163.db2.gz	MCQXSKBQODBCBM-UHFFFAOYSA-N	0	0	199.213	0.658	10	30		ACEERN
N#CC1(C(=O)Nc2cn[nH]n2)CCC1	807923777	582956184	/nfs/dbraw/zinc/95/61/84/582956184.db2.gz	VRVONOHZFSPOHQ-UHFFFAOYSA-N	0	0	191.194	0.437	10	30		ACEERN
C#C[C@@H](NC(=O)CC(N)=O)C(C)(C)C	807884332	582956448	/nfs/dbraw/zinc/95/64/48/582956448.db2.gz	MVEHWTMNUMVWKU-SSDOTTSWSA-N	0	0	196.250	0.026	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cnccn1	807978832	582956670	/nfs/dbraw/zinc/95/66/70/582956670.db2.gz	FAYAKOVTHFNSAJ-MRVPVSSYSA-N	0	0	189.222	0.702	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cnccn1	807978833	582956674	/nfs/dbraw/zinc/95/66/74/582956674.db2.gz	FAYAKOVTHFNSAJ-QMMMGPOBSA-N	0	0	189.222	0.702	10	30		ACEERN
C#C[C@H](NC(=O)CC(N)=O)C(C)(C)C	807884339	582956742	/nfs/dbraw/zinc/95/67/42/582956742.db2.gz	MVEHWTMNUMVWKU-ZETCQYMHSA-N	0	0	196.250	0.026	10	30		ACEERN
COCCN(C)N=Cc1cnccn1	807987322	582957183	/nfs/dbraw/zinc/95/71/83/582957183.db2.gz	DYHRLMWVVWLISS-UHFFFAOYSA-N	0	0	194.238	0.389	10	30		ACEERN
CC(N=Nc1nc[nH]n1)c1cn[nH]c1	807996770	582957432	/nfs/dbraw/zinc/95/74/32/582957432.db2.gz	HQFXOKQMHRTWOT-UHFFFAOYSA-N	0	0	191.198	0.364	10	30		ACEERN
Cn1nncc1-c1ccc(C#N)nn1	757569041	582957808	/nfs/dbraw/zinc/95/78/08/582957808.db2.gz	VEVCRUZUGNLQQR-UHFFFAOYSA-N	0	0	186.178	0.144	10	30		ACEERN
N#CC1(C(=O)O[C@H]2CNOC2)CCC1	808091059	582958449	/nfs/dbraw/zinc/95/84/49/582958449.db2.gz	BFURCWOZEFBIMK-ZETCQYMHSA-N	0	0	196.206	0.127	10	30		ACEERN
C#CCOC(=O)c1cnn(CCF)c1	808572541	582958895	/nfs/dbraw/zinc/95/88/95/582958895.db2.gz	GMQZDSYDWMBNED-UHFFFAOYSA-N	0	0	196.181	0.643	10	30		ACEERN
C#CCCCC(=O)OCC(=O)C(C)=O	808542018	582959270	/nfs/dbraw/zinc/95/92/70/582959270.db2.gz	ZETXOIBLFAUQIA-UHFFFAOYSA-N	0	0	196.202	0.491	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cn(C)nn1	808985772	582959694	/nfs/dbraw/zinc/95/96/94/582959694.db2.gz	FOUBEHAIBKYAMB-ZCFIWIBFSA-N	0	0	194.194	0.274	10	30		ACEERN
C=C[C@H](CC)OC(=O)c1cn(C)nn1	808996639	582959887	/nfs/dbraw/zinc/95/98/87/582959887.db2.gz	IVTPCGHWMYSBME-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1cn(C)nn1	809000596	582959952	/nfs/dbraw/zinc/95/99/52/582959952.db2.gz	SAUNNMOKPPLSLZ-SSDOTTSWSA-N	0	0	193.206	0.384	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cn(C)nn1	808991882	582959961	/nfs/dbraw/zinc/95/99/61/582959961.db2.gz	LEUBPYFKXINPLJ-LURJTMIESA-N	0	0	194.194	0.132	10	30		ACEERN
C=CCCC(=O)O[C@H]1CCC(=O)NC1	809028250	582959969	/nfs/dbraw/zinc/95/99/69/582959969.db2.gz	BCGVKYHTKXRBNW-QMMMGPOBSA-N	0	0	197.234	0.774	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cn(C)nn1	808991885	582960097	/nfs/dbraw/zinc/96/00/97/582960097.db2.gz	LEUBPYFKXINPLJ-ZCFIWIBFSA-N	0	0	194.194	0.132	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cn(C)nn1	808985769	582960099	/nfs/dbraw/zinc/96/00/99/582960099.db2.gz	FOUBEHAIBKYAMB-LURJTMIESA-N	0	0	194.194	0.274	10	30		ACEERN
Cn1cc(C(=O)OC(C)(C)C#N)nn1	808992862	582960143	/nfs/dbraw/zinc/96/01/43/582960143.db2.gz	FSMKZDINODZABC-UHFFFAOYSA-N	0	0	194.194	0.274	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)c1cn(C)nn1	808999988	582960185	/nfs/dbraw/zinc/96/01/85/582960185.db2.gz	RKEGTLCPNAKEIM-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C[C@@H](CC)OC(=O)c1cn(C)nn1	808996640	582960201	/nfs/dbraw/zinc/96/02/01/582960201.db2.gz	IVTPCGHWMYSBME-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)c1cn(C)nn1	808999987	582960206	/nfs/dbraw/zinc/96/02/06/582960206.db2.gz	RKEGTLCPNAKEIM-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1cn(C)nn1	809000597	582960242	/nfs/dbraw/zinc/96/02/42/582960242.db2.gz	SAUNNMOKPPLSLZ-ZETCQYMHSA-N	0	0	193.206	0.384	10	30		ACEERN
C=CCCC(=O)O[C@@H]1CCC(=O)NC1	809028249	582960322	/nfs/dbraw/zinc/96/03/22/582960322.db2.gz	BCGVKYHTKXRBNW-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
C[C@@H]1CN(C[C@H](O)CC#N)C[C@@H](C)O1	809570207	582960669	/nfs/dbraw/zinc/96/06/69/582960669.db2.gz	KWDXBYDBKRPTNR-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
C=CCCC(=O)OCc1cnnn1C	809137903	582960832	/nfs/dbraw/zinc/96/08/32/582960832.db2.gz	IFGPOPYUCADZMK-UHFFFAOYSA-N	0	0	195.222	0.825	10	30		ACEERN
C#CCN1CCOC[C@H]1c1ncno1	809562023	582960885	/nfs/dbraw/zinc/96/08/85/582960885.db2.gz	BQEKONKFRMVPNW-QMMMGPOBSA-N	0	0	193.206	0.076	10	30		ACEERN
C[C@H]1CN(C[C@H](O)CC#N)[C@H](C)CO1	809571545	582961011	/nfs/dbraw/zinc/96/10/11/582961011.db2.gz	WBDQVPSPAPJNJU-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
C#CCN(CC)[C@@H]1CON(CC)C1=O	809576827	582961165	/nfs/dbraw/zinc/96/11/65/582961165.db2.gz	GUONOCIJHVRMRU-SECBINFHSA-N	0	0	196.250	0.104	10	30		ACEERN
CN(C[C@H](O)CC#N)c1cnn(C)c1	809576492	582961243	/nfs/dbraw/zinc/96/12/43/582961243.db2.gz	BASKLSKDSZOAFS-SECBINFHSA-N	0	0	194.238	0.131	10	30		ACEERN
C#CCN(CC)[C@H]1CON(CC)C1=O	809576828	582961280	/nfs/dbraw/zinc/96/12/80/582961280.db2.gz	GUONOCIJHVRMRU-VIFPVBQESA-N	0	0	196.250	0.104	10	30		ACEERN
C[C@@H]1CN(C[C@H](O)CC#N)[C@H](C)CO1	809571547	582961291	/nfs/dbraw/zinc/96/12/91/582961291.db2.gz	WBDQVPSPAPJNJU-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
C#CC[N@H+](CC)CCc1cncn1C	809577650	582961440	/nfs/dbraw/zinc/96/14/40/582961440.db2.gz	YCAODEDLNZUVST-UHFFFAOYSA-N	0	0	191.278	0.918	10	30		ACEERN
C#CCN1CCOC[C@@H]1c1ncno1	809562022	582961473	/nfs/dbraw/zinc/96/14/73/582961473.db2.gz	BQEKONKFRMVPNW-MRVPVSSYSA-N	0	0	193.206	0.076	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C[C@H](O)CC#N	809571544	582961497	/nfs/dbraw/zinc/96/14/97/582961497.db2.gz	WBDQVPSPAPJNJU-IVZWLZJFSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H]1CN(C[C@H](O)CC#N)[C@@H](C)CO1	809571546	582961536	/nfs/dbraw/zinc/96/15/36/582961536.db2.gz	WBDQVPSPAPJNJU-LPEHRKFASA-N	0	0	198.266	0.370	10	30		ACEERN
CON=CC(=O)N[C@@H](C)c1cn[nH]c1	809736737	582962140	/nfs/dbraw/zinc/96/21/40/582962140.db2.gz	HUCJPGYIKFBMMW-LURJTMIESA-N	0	0	196.210	0.219	10	30		ACEERN
CON=CC(=O)N1CCC(C#N)CC1	809641121	582962221	/nfs/dbraw/zinc/96/22/21/582962221.db2.gz	CFOUSADKTROOQC-UHFFFAOYSA-N	0	0	195.222	0.381	10	30		ACEERN
CON=CC(=O)N[C@H](C)c1cn[nH]c1	809736738	582962278	/nfs/dbraw/zinc/96/22/78/582962278.db2.gz	HUCJPGYIKFBMMW-ZCFIWIBFSA-N	0	0	196.210	0.219	10	30		ACEERN
CCc1cc(NC(=O)C=NOC)n[nH]1	809627325	582962286	/nfs/dbraw/zinc/96/22/86/582962286.db2.gz	RIBBBMVANNMIMU-UHFFFAOYSA-N	0	0	196.210	0.543	10	30		ACEERN
CON=CC(=O)N1CCC(=O)[C@H](C)C1	809780049	582962345	/nfs/dbraw/zinc/96/23/45/582962345.db2.gz	IZSLVSJTBWGXAV-SSDOTTSWSA-N	0	0	198.222	0.056	10	30		ACEERN
CON=CC(=O)N1CCC(=O)[C@@H](C)C1	809780050	582962396	/nfs/dbraw/zinc/96/23/96/582962396.db2.gz	IZSLVSJTBWGXAV-ZETCQYMHSA-N	0	0	198.222	0.056	10	30		ACEERN
CON=CC(=O)NCCc1ccc[nH]1	809741310	582962411	/nfs/dbraw/zinc/96/24/11/582962411.db2.gz	MNRQHUWWHITUFK-UHFFFAOYSA-N	0	0	195.222	0.306	10	30		ACEERN
CON=CC(=O)N(C)Cc1ccc[nH]1	809706270	582962471	/nfs/dbraw/zinc/96/24/71/582962471.db2.gz	SBCCWQKULMGVPM-UHFFFAOYSA-N	0	0	195.222	0.605	10	30		ACEERN
CON=CC(=O)N1CC[C@@](F)(C#N)C1	809793870	582962556	/nfs/dbraw/zinc/96/25/56/582962556.db2.gz	QKCDMXFHZCLAOZ-MRVPVSSYSA-N	0	0	199.185	0.083	10	30		ACEERN
C#CCOC(=O)c1c(C)nn(C)c1C	809665838	582962564	/nfs/dbraw/zinc/96/25/64/582962564.db2.gz	DNDIZRQRQSCMHT-UHFFFAOYSA-N	0	0	192.218	0.827	10	30		ACEERN
CON=CC(=O)N(C)Cc1cc[nH]n1	809678434	582962598	/nfs/dbraw/zinc/96/25/98/582962598.db2.gz	ALYJFYVJIMVGPF-UHFFFAOYSA-N	0	0	196.210	0.000	10	30		ACEERN
CON=CC(=O)N1CC[C@](F)(C#N)C1	809793871	582962659	/nfs/dbraw/zinc/96/26/59/582962659.db2.gz	QKCDMXFHZCLAOZ-QMMMGPOBSA-N	0	0	199.185	0.083	10	30		ACEERN
C=C1CCN(Cc2cnn(C)n2)CC1	809944103	582962936	/nfs/dbraw/zinc/96/29/36/582962936.db2.gz	HXCQDJXJFORBST-UHFFFAOYSA-N	0	0	192.266	0.967	10	30		ACEERN
C#CCN(Cc1cnn(C)n1)C1CC1	809977225	582963039	/nfs/dbraw/zinc/96/30/39/582963039.db2.gz	CNLZOQFOXHDKCW-UHFFFAOYSA-N	0	0	190.250	0.413	10	30		ACEERN
C=CCN(C)Cc1cnn(C)n1	809981975	582963202	/nfs/dbraw/zinc/96/32/02/582963202.db2.gz	CKZUOVKKRICVSV-UHFFFAOYSA-N	0	0	166.228	0.433	10	30		ACEERN
C=CCCN(C)Cc1cnn(C)n1	809985016	582963374	/nfs/dbraw/zinc/96/33/74/582963374.db2.gz	FAYZELXOVITGGO-UHFFFAOYSA-N	0	0	180.255	0.823	10	30		ACEERN
C#CCN(CC)c1nnc(CC)n1C	809858174	582963388	/nfs/dbraw/zinc/96/33/88/582963388.db2.gz	DIUFHBZDOMAIOT-UHFFFAOYSA-N	0	0	192.266	0.837	10	30		ACEERN
C#CCCCn1nnn(C2CC2)c1=O	809976341	582963684	/nfs/dbraw/zinc/96/36/84/582963684.db2.gz	LWDJTPXBMNUBND-UHFFFAOYSA-N	0	0	192.222	0.188	10	30		ACEERN
C#CCN(CC#C)c1nnc(C)n1C	809866981	582963805	/nfs/dbraw/zinc/96/38/05/582963805.db2.gz	BLFGAHWDOAVTBW-UHFFFAOYSA-N	0	0	188.234	0.196	10	30		ACEERN
C#CCOC(=O)c1cccc(C#N)n1	810537802	582964093	/nfs/dbraw/zinc/96/40/93/582964093.db2.gz	HEKKYNVYYNJZIL-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
CO[C@H](C)C(=O)OCC1(C#N)COC1	811049009	582966185	/nfs/dbraw/zinc/96/61/85/582966185.db2.gz	KZNCVWZQWVCBPJ-SSDOTTSWSA-N	0	0	199.206	0.105	10	30		ACEERN
C#CC(C)(C)N(C)Cc1cnnn1C	809988668	582964680	/nfs/dbraw/zinc/96/46/80/582964680.db2.gz	IBXIGMRPHFWWSR-UHFFFAOYSA-N	0	0	192.266	0.659	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)c1ncn(C)n1	810671886	582965302	/nfs/dbraw/zinc/96/53/02/582965302.db2.gz	LPDOWIKVWOTHKW-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C[C@@H](CC)OC(=O)c1ncn(C)n1	810655738	582965340	/nfs/dbraw/zinc/96/53/40/582965340.db2.gz	XJOIKTCZXPZZRK-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1ncn(C)n1	810679119	582965389	/nfs/dbraw/zinc/96/53/89/582965389.db2.gz	KREWWYIAIGMTGX-SSDOTTSWSA-N	0	0	193.206	0.384	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1ncn(C)n1	810679120	582965414	/nfs/dbraw/zinc/96/54/14/582965414.db2.gz	KREWWYIAIGMTGX-ZETCQYMHSA-N	0	0	193.206	0.384	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)c1ncn(C)n1	810671885	582965541	/nfs/dbraw/zinc/96/55/41/582965541.db2.gz	LPDOWIKVWOTHKW-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=C(C)CCOC(=O)c1ncn(C)n1	810599415	582965669	/nfs/dbraw/zinc/96/56/69/582965669.db2.gz	FYYHOKXDJLZAJL-UHFFFAOYSA-N	0	0	195.222	0.938	10	30		ACEERN
C#CCC(C)(C)C(=O)OCCC(N)=O	810644238	582965796	/nfs/dbraw/zinc/96/57/96/582965796.db2.gz	WVQINRKYTQWKKD-UHFFFAOYSA-N	0	0	197.234	0.455	10	30		ACEERN
C=C[C@H](CC)OC(=O)c1ncn(C)n1	810655737	582965894	/nfs/dbraw/zinc/96/58/94/582965894.db2.gz	XJOIKTCZXPZZRK-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C#CCCOC(=O)Cc1cncnc1	811327613	582966134	/nfs/dbraw/zinc/96/61/34/582966134.db2.gz	BYOOILWEQILTJP-UHFFFAOYSA-N	0	0	190.202	0.586	10	30		ACEERN
N#CC1(COC(=O)C2CCC2)COC1	811051033	582966180	/nfs/dbraw/zinc/96/61/80/582966180.db2.gz	UEPIPDVGTNYLEA-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
CO[C@@H](C)C(=O)OCC1(C#N)COC1	811049010	582966199	/nfs/dbraw/zinc/96/61/99/582966199.db2.gz	KZNCVWZQWVCBPJ-ZETCQYMHSA-N	0	0	199.206	0.105	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)OCC1(C#N)COC1	811046890	582966297	/nfs/dbraw/zinc/96/62/97/582966297.db2.gz	AQJLNIVERDNXHD-SFYZADRCSA-N	0	0	195.218	0.726	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)OCC1(C#N)COC1	811039545	582966333	/nfs/dbraw/zinc/96/63/33/582966333.db2.gz	AQJLNIVERDNXHD-YUMQZZPRSA-N	0	0	195.218	0.726	10	30		ACEERN
N#CC1(COC(=O)CC2CC2)COC1	811049163	582966631	/nfs/dbraw/zinc/96/66/31/582966631.db2.gz	QGNQMNZXEODNKF-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCN(CC#C)Cc1n[nH]cc1C	811463845	582966669	/nfs/dbraw/zinc/96/66/69/582966669.db2.gz	JBSGZDJSIFOXMR-UHFFFAOYSA-N	0	0	187.246	0.787	10	30		ACEERN
CC#CCOC(=O)Cc1cncnc1	811332966	582966784	/nfs/dbraw/zinc/96/67/84/582966784.db2.gz	LHOYNLRLVJVNSR-UHFFFAOYSA-N	0	0	190.202	0.586	10	30		ACEERN
CCOCC(=O)OCC1(C#N)COC1	811048272	582966791	/nfs/dbraw/zinc/96/67/91/582966791.db2.gz	FZNAJLQZGIYTEZ-UHFFFAOYSA-N	0	0	199.206	0.106	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)OCC1(C#N)COC1	811043934	582966811	/nfs/dbraw/zinc/96/68/11/582966811.db2.gz	AQJLNIVERDNXHD-HTQZYQBOSA-N	0	0	195.218	0.726	10	30		ACEERN
CC1(C(=O)OCC2(C#N)COC2)CC1	811040001	582966953	/nfs/dbraw/zinc/96/69/53/582966953.db2.gz	HOVKLORKQYRQSU-UHFFFAOYSA-N	0	0	195.218	0.870	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)OCC1(C#N)COC1	811046889	582966965	/nfs/dbraw/zinc/96/69/65/582966965.db2.gz	AQJLNIVERDNXHD-JGVFFNPUSA-N	0	0	195.218	0.726	10	30		ACEERN
CC[C@H](O)CNN=C(C)c1cn[nH]c1	811656745	582967239	/nfs/dbraw/zinc/96/72/39/582967239.db2.gz	UYITUOCTMFKJOW-VIFPVBQESA-N	0	0	196.254	0.494	10	30		ACEERN
CC[C@@H](O)CNN=Cc1nccn1C	811653859	582967246	/nfs/dbraw/zinc/96/72/46/582967246.db2.gz	JIBNPMIWCZACIB-MRVPVSSYSA-N	0	0	196.254	0.115	10	30		ACEERN
CC[C@@H](O)CNN=C(C)c1cn[nH]c1	811656744	582967558	/nfs/dbraw/zinc/96/75/58/582967558.db2.gz	UYITUOCTMFKJOW-SECBINFHSA-N	0	0	196.254	0.494	10	30		ACEERN
CC[C@H](O)CNN=Cc1nccn1C	811653861	582967872	/nfs/dbraw/zinc/96/78/72/582967872.db2.gz	JIBNPMIWCZACIB-QMMMGPOBSA-N	0	0	196.254	0.115	10	30		ACEERN
C#CCN(C)C(=O)N[C@H]1CCCOC1	812032068	582968373	/nfs/dbraw/zinc/96/83/73/582968373.db2.gz	DCAUOGLCANVDPN-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCNC(=O)N[C@](C)(CO)C(C)C	811662649	582968431	/nfs/dbraw/zinc/96/84/31/582968431.db2.gz	ROGOXTOXMXHZHT-SNVBAGLBSA-N	0	0	198.266	0.326	10	30		ACEERN
C#CCON1C(=O)NC2(CCC2)C1=O	811843738	582968434	/nfs/dbraw/zinc/96/84/34/582968434.db2.gz	ABGBTTQHIDDNJG-UHFFFAOYSA-N	0	0	194.190	0.026	10	30		ACEERN
C#CCN(C)C(=O)NCC1(C)COC1	812041612	582968445	/nfs/dbraw/zinc/96/84/45/582968445.db2.gz	HFIJDGQJDJVBEL-UHFFFAOYSA-N	0	0	196.250	0.298	10	30		ACEERN
C#CCON1C(=O)CN(C(C)C)C1=O	811843806	582968465	/nfs/dbraw/zinc/96/84/65/582968465.db2.gz	CJFJYDMZZRIBKV-UHFFFAOYSA-N	0	0	196.206	0.224	10	30		ACEERN
C#CCNC(=O)N[C@@](C)(CO)C(C)C	811662648	582968481	/nfs/dbraw/zinc/96/84/81/582968481.db2.gz	ROGOXTOXMXHZHT-JTQLQIEISA-N	0	0	198.266	0.326	10	30		ACEERN
C#CCN(C)C(=O)N[C@@H]1CCCOC1	812032067	582968676	/nfs/dbraw/zinc/96/86/76/582968676.db2.gz	DCAUOGLCANVDPN-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCNC(=O)N(CC)[C@@H]1CCOC1	812318894	582969845	/nfs/dbraw/zinc/96/98/45/582969845.db2.gz	LCOQAPAFJLHYDZ-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
CN1CCN(N=C[C@H]2CCOC2)CC1	812371965	582969882	/nfs/dbraw/zinc/96/98/82/582969882.db2.gz	FOYIYFCYBSQLCQ-SNVBAGLBSA-N	0	0	197.282	0.256	10	30		ACEERN
C#CCN(CC#C)C(=O)CCCC#N	812539861	582969930	/nfs/dbraw/zinc/96/99/30/582969930.db2.gz	ODYYXKUETLDUST-UHFFFAOYSA-N	0	0	188.230	0.775	10	30		ACEERN
C#CCN(C)C(=O)N[C@H](C)[C@H](C)OC	812579145	582969953	/nfs/dbraw/zinc/96/99/53/582969953.db2.gz	XWBDQFPESSQMJV-BDAKNGLRSA-N	0	0	198.266	0.684	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](O)C1(C)C	812318837	582970167	/nfs/dbraw/zinc/97/01/67/582970167.db2.gz	IDBCEHSNMFWFEU-MRVPVSSYSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](O)C1(C)C	812318838	582970184	/nfs/dbraw/zinc/97/01/84/582970184.db2.gz	IDBCEHSNMFWFEU-QMMMGPOBSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CCN(C)C(=O)N[C@H](C)[C@@H](C)OC	812579146	582970217	/nfs/dbraw/zinc/97/02/17/582970217.db2.gz	XWBDQFPESSQMJV-RKDXNWHRSA-N	0	0	198.266	0.684	10	30		ACEERN
C#CCNC(=O)N(CC)[C@H]1CCOC1	812318895	582970393	/nfs/dbraw/zinc/97/03/93/582970393.db2.gz	LCOQAPAFJLHYDZ-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
CN1CCN(N=C[C@@H]2CCOC2)CC1	812371964	582970456	/nfs/dbraw/zinc/97/04/56/582970456.db2.gz	FOYIYFCYBSQLCQ-JTQLQIEISA-N	0	0	197.282	0.256	10	30		ACEERN
CC(=O)C(=O)COC(=O)CCCC#N	812614990	582970661	/nfs/dbraw/zinc/97/06/61/582970661.db2.gz	XIRMOWGAFIXQGV-UHFFFAOYSA-N	0	0	197.190	0.382	10	30		ACEERN
COCC(=O)COC(=O)CCCC#N	812615241	582970671	/nfs/dbraw/zinc/97/06/71/582970671.db2.gz	GAKHDBZTFLYEKX-UHFFFAOYSA-N	0	0	199.206	0.439	10	30		ACEERN
N#CCCCC(=O)O[C@@H]1CCNC1=O	812614995	582970686	/nfs/dbraw/zinc/97/06/86/582970686.db2.gz	XRRUYXANVVHTST-SSDOTTSWSA-N	0	0	196.206	0.112	10	30		ACEERN
C#CCOC(=O)CCc1ncccn1	812605663	582970753	/nfs/dbraw/zinc/97/07/53/582970753.db2.gz	CPINUHLQULJBIJ-UHFFFAOYSA-N	0	0	190.202	0.586	10	30		ACEERN
C#CCONC(=O)c1c(C)ccn1C	812782648	582970899	/nfs/dbraw/zinc/97/08/99/582970899.db2.gz	BWJSPOYEHPPCCO-UHFFFAOYSA-N	0	0	192.218	0.628	10	30		ACEERN
C#CCONC(=O)C[C@](C)(O)C1CC1	812783248	582970904	/nfs/dbraw/zinc/97/09/04/582970904.db2.gz	GCYKBLWJTAGBRR-JTQLQIEISA-N	0	0	197.234	0.219	10	30		ACEERN
C#CCONC(=O)C(C)(C)CCOC	812783281	582970938	/nfs/dbraw/zinc/97/09/38/582970938.db2.gz	HUWBMBOIIHVFOT-UHFFFAOYSA-N	0	0	199.250	0.730	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCCOCC1	812784328	582970973	/nfs/dbraw/zinc/97/09/73/582970973.db2.gz	IOPWWDUGUONZRI-SECBINFHSA-N	0	0	197.234	0.484	10	30		ACEERN
C#CCONC(=O)[C@H]1CCCOCC1	812784329	582971042	/nfs/dbraw/zinc/97/10/42/582971042.db2.gz	IOPWWDUGUONZRI-VIFPVBQESA-N	0	0	197.234	0.484	10	30		ACEERN
C#CCONC(=O)C(CC#C)CC#C	812782741	582971067	/nfs/dbraw/zinc/97/10/67/582971067.db2.gz	GUZPIWMTOXCYSN-UHFFFAOYSA-N	0	0	189.214	0.330	10	30		ACEERN
C#CCO[N-]C(=O)C[N@@H+](CC)C1CC1	812784237	582971130	/nfs/dbraw/zinc/97/11/30/582971130.db2.gz	CZXIYARGDMLIBL-UHFFFAOYSA-N	0	0	196.250	0.152	10	30		ACEERN
C#CCONC(=O)CCOCC1CC1	812783552	582971152	/nfs/dbraw/zinc/97/11/52/582971152.db2.gz	USEBJQZUZXSCQM-UHFFFAOYSA-N	0	0	197.234	0.484	10	30		ACEERN
C#CCONC(=O)[C@H]1CCO[C@@H](C)C1	812781885	582971262	/nfs/dbraw/zinc/97/12/62/582971262.db2.gz	HFYIHYKTFMRJQC-IUCAKERBSA-N	0	0	197.234	0.483	10	30		ACEERN
C#CCONC(=O)c1nccc(C)n1	812783110	582971274	/nfs/dbraw/zinc/97/12/74/582971274.db2.gz	ZBWJNNIAHSZAMF-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCO[C@@H](C)C1	812781884	582971277	/nfs/dbraw/zinc/97/12/77/582971277.db2.gz	HFYIHYKTFMRJQC-DTWKUNHWSA-N	0	0	197.234	0.483	10	30		ACEERN
C#CCONC(=O)CCCOC(C)C	812780990	582971382	/nfs/dbraw/zinc/97/13/82/582971382.db2.gz	CYHYWNABZSTQTN-UHFFFAOYSA-N	0	0	199.250	0.873	10	30		ACEERN
C#CCONC(=O)C[C@@](C)(O)C1CC1	812783249	582971393	/nfs/dbraw/zinc/97/13/93/582971393.db2.gz	GCYKBLWJTAGBRR-SNVBAGLBSA-N	0	0	197.234	0.219	10	30		ACEERN
C#CCONC(=O)c1ccnn1CC	812783738	582971396	/nfs/dbraw/zinc/97/13/96/582971396.db2.gz	DCWBTATYOPBVBV-UHFFFAOYSA-N	0	0	193.206	0.198	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCO[C@H](C)C1	812781886	582971410	/nfs/dbraw/zinc/97/14/10/582971410.db2.gz	HFYIHYKTFMRJQC-RKDXNWHRSA-N	0	0	197.234	0.483	10	30		ACEERN
C#CCONC(=O)[C@H]1CCO[C@H](C)C1	812781879	582971419	/nfs/dbraw/zinc/97/14/19/582971419.db2.gz	HFYIHYKTFMRJQC-BDAKNGLRSA-N	0	0	197.234	0.483	10	30		ACEERN
N#CCCCC(=O)OCCCC(N)=O	813072372	582972380	/nfs/dbraw/zinc/97/23/80/582972380.db2.gz	GZWFBRDRFLRYDY-UHFFFAOYSA-N	0	0	198.222	0.489	10	30		ACEERN
C#CCCCC(=O)OC[C@@H](C)[N+](=O)[O-]	813111307	582972692	/nfs/dbraw/zinc/97/26/92/582972692.db2.gz	RDYYBEPWEWBBHV-MRVPVSSYSA-N	0	0	199.206	0.998	10	30		ACEERN
N#CCCNC(=O)N1CC(C2CC2)C1	813153148	582972749	/nfs/dbraw/zinc/97/27/49/582972749.db2.gz	MDYVDRLIPWWYJZ-UHFFFAOYSA-N	0	0	193.250	0.951	10	30		ACEERN
C#CCCCC(=O)OC[C@H](C)[N+](=O)[O-]	813111309	582972784	/nfs/dbraw/zinc/97/27/84/582972784.db2.gz	RDYYBEPWEWBBHV-QMMMGPOBSA-N	0	0	199.206	0.998	10	30		ACEERN
CNC(=O)CCOC(=O)CCCC#N	813072828	582972790	/nfs/dbraw/zinc/97/27/90/582972790.db2.gz	OQYDELKAZNJRSK-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	840283944	582973119	/nfs/dbraw/zinc/97/31/19/582973119.db2.gz	CUCOHJIWCSNCAX-RNFRBKRXSA-N	0	0	197.194	0.024	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](O)C(C)C	813467563	582974342	/nfs/dbraw/zinc/97/43/42/582974342.db2.gz	IYWWLOBDFGJSOK-JTQLQIEISA-N	0	0	193.246	0.098	10	30		ACEERN
C#CCNC(=O)C[C@@H](O)CC(C)(C)C	813374222	582974372	/nfs/dbraw/zinc/97/43/72/582974372.db2.gz	XZRAKWJBLOWMQI-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCCC(=O)N[C@H](CC)C(N)=O	813315911	582974380	/nfs/dbraw/zinc/97/43/80/582974380.db2.gz	VRTIOPSMUPAPPJ-MRVPVSSYSA-N	0	0	196.250	0.170	10	30		ACEERN
CC(C)[C@H](O)C(=O)N[C@H](C#N)C1CC1	813445695	582974413	/nfs/dbraw/zinc/97/44/13/582974413.db2.gz	FNBNUAURVODWNV-BDAKNGLRSA-N	0	0	196.250	0.422	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C\OCC	813401085	582974431	/nfs/dbraw/zinc/97/44/31/582974431.db2.gz	HVWJJVUBQXSQBZ-YFHOEESVSA-N	0	0	191.230	0.632	10	30		ACEERN
C#CCNC(=O)C[C@H](O)CC(C)(C)C	813374223	582974659	/nfs/dbraw/zinc/97/46/59/582974659.db2.gz	XZRAKWJBLOWMQI-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
CC(C)[C@H](O)C(=O)N[C@@H](C#N)C1CC1	813445696	582974671	/nfs/dbraw/zinc/97/46/71/582974671.db2.gz	FNBNUAURVODWNV-IUCAKERBSA-N	0	0	196.250	0.422	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C/OCC	813401084	582974882	/nfs/dbraw/zinc/97/48/82/582974882.db2.gz	HVWJJVUBQXSQBZ-JXMROGBWSA-N	0	0	191.230	0.632	10	30		ACEERN
C=CCOCC(=O)Nc1n[nH]cc1C	813538253	582974891	/nfs/dbraw/zinc/97/48/91/582974891.db2.gz	YTNKYMPBQPXOEZ-UHFFFAOYSA-N	0	0	195.222	0.859	10	30		ACEERN
CCn1ncn(N=CCC(C)C)c1=O	814233659	582975812	/nfs/dbraw/zinc/97/58/12/582975812.db2.gz	AUCFYUXOGLFBLN-UHFFFAOYSA-N	0	0	196.254	0.945	10	30		ACEERN
CCn1ncn(N=C[C@H]2C[C@@H]2C)c1=O	814235314	582975886	/nfs/dbraw/zinc/97/58/86/582975886.db2.gz	FHBZISQUVZPKIQ-JGVFFNPUSA-N	0	0	194.238	0.555	10	30		ACEERN
C=C(C)CNN=Cc1cn(C)[nH]c1=O	814229403	582975904	/nfs/dbraw/zinc/97/59/04/582975904.db2.gz	XWAUXTJZBYHIJH-UHFFFAOYSA-N	0	0	194.238	0.625	10	30		ACEERN
CCn1ncn(N=C[C@H]2C[C@H]2C)c1=O	814235313	582976016	/nfs/dbraw/zinc/97/60/16/582976016.db2.gz	FHBZISQUVZPKIQ-HTQZYQBOSA-N	0	0	194.238	0.555	10	30		ACEERN
C#CCCCC(=O)O[C@@H](C)C[N+](=O)[O-]	814034110	582976117	/nfs/dbraw/zinc/97/61/17/582976117.db2.gz	GOFHFCWHOZQHIV-QMMMGPOBSA-N	0	0	199.206	0.998	10	30		ACEERN
CCn1ncn(N=CC2(C)CC2)c1=O	814235232	582976171	/nfs/dbraw/zinc/97/61/71/582976171.db2.gz	ATBQTTTXAQZFJT-UHFFFAOYSA-N	0	0	194.238	0.699	10	30		ACEERN
CCn1ncn(N=CC2(F)CC2)c1=O	814233674	582976362	/nfs/dbraw/zinc/97/63/62/582976362.db2.gz	BHVYEGUYDGZGIU-UHFFFAOYSA-N	0	0	198.201	0.401	10	30		ACEERN
C#CCCCC(=O)O[C@H](C)C[N+](=O)[O-]	814034109	582976381	/nfs/dbraw/zinc/97/63/81/582976381.db2.gz	GOFHFCWHOZQHIV-MRVPVSSYSA-N	0	0	199.206	0.998	10	30		ACEERN
CCn1ncn(N=C[C@@H]2C[C@@H]2C)c1=O	814235316	582976389	/nfs/dbraw/zinc/97/63/89/582976389.db2.gz	FHBZISQUVZPKIQ-YUMQZZPRSA-N	0	0	194.238	0.555	10	30		ACEERN
CCn1ncn(N=C[C@@H]2C[C@H]2C)c1=O	814235315	582976395	/nfs/dbraw/zinc/97/63/95/582976395.db2.gz	FHBZISQUVZPKIQ-SFYZADRCSA-N	0	0	194.238	0.555	10	30		ACEERN
C#CCCOn1nnc2cccnc21	814264877	582976880	/nfs/dbraw/zinc/97/68/80/582976880.db2.gz	BJJZMEVBZUDLQE-UHFFFAOYSA-N	0	0	188.190	0.278	10	30		ACEERN
Cn1nncc1C=NOCCC1CC1	814246780	582977297	/nfs/dbraw/zinc/97/72/97/582977297.db2.gz	DUQQSPIOZGLFAU-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
C#CCNC(=O)c1cc(C)cc(=O)[nH]1	814252153	582977331	/nfs/dbraw/zinc/97/73/31/582977331.db2.gz	HFMVPYDSIVEYOH-UHFFFAOYSA-N	0	0	190.202	0.459	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1ccn(C)n1	814547413	582977935	/nfs/dbraw/zinc/97/79/35/582977935.db2.gz	ZGBGMJGHVPLWGA-QMMMGPOBSA-N	0	0	196.206	0.010	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1ccn(C)n1	814547412	582977944	/nfs/dbraw/zinc/97/79/44/582977944.db2.gz	ZGBGMJGHVPLWGA-MRVPVSSYSA-N	0	0	196.206	0.010	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1ncc(C)o1	814545945	582977990	/nfs/dbraw/zinc/97/79/90/582977990.db2.gz	YBNHODBYQQKRAZ-ZETCQYMHSA-N	0	0	197.190	0.573	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC[C@@H]1COC	814382219	582978160	/nfs/dbraw/zinc/97/81/60/582978160.db2.gz	KIRPGBFUHLUECL-DTWKUNHWSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCCNC(=O)N1CC[C@@H]1COC	814368150	582978200	/nfs/dbraw/zinc/97/82/00/582978200.db2.gz	NEJVBFIUMKOJDM-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC[C@H]1COC	814382218	582978206	/nfs/dbraw/zinc/97/82/06/582978206.db2.gz	KIRPGBFUHLUECL-BDAKNGLRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCCNC(=O)N1CC[C@H]1COC	814368151	582978233	/nfs/dbraw/zinc/97/82/33/582978233.db2.gz	NEJVBFIUMKOJDM-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1ncc(C)o1	814545944	582978260	/nfs/dbraw/zinc/97/82/60/582978260.db2.gz	YBNHODBYQQKRAZ-SSDOTTSWSA-N	0	0	197.190	0.573	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC[C@H]1COC	814382220	582978269	/nfs/dbraw/zinc/97/82/69/582978269.db2.gz	KIRPGBFUHLUECL-IUCAKERBSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC[C@@H]1COC	814382221	582978318	/nfs/dbraw/zinc/97/83/18/582978318.db2.gz	KIRPGBFUHLUECL-RKDXNWHRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnn(CC)n1	815959476	582984312	/nfs/dbraw/zinc/98/43/12/582984312.db2.gz	FYAUNLRTDBGOKB-SSDOTTSWSA-N	0	0	193.206	0.477	10	30		ACEERN
CN1CCN(N=Cc2cocn2)CC1	814686349	582978720	/nfs/dbraw/zinc/97/87/20/582978720.db2.gz	ZKDMHDZBFQJVCA-UHFFFAOYSA-N	0	0	194.238	0.256	10	30		ACEERN
CN(CC(C)(C)C#N)[C@H]1CCOC1=O	814669528	582978736	/nfs/dbraw/zinc/97/87/36/582978736.db2.gz	DDQSNUQIHRWWGD-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCC[C@@H]1OC	814779209	582978860	/nfs/dbraw/zinc/97/88/60/582978860.db2.gz	HFNZKIDOYLZNSX-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCC[C@@H]1OC	814779207	582978896	/nfs/dbraw/zinc/97/88/96/582978896.db2.gz	HFNZKIDOYLZNSX-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
Cc1nocc1C=NN1CCOCC1	814696119	582978915	/nfs/dbraw/zinc/97/89/15/582978915.db2.gz	FZGCEKYZGQKEJT-UHFFFAOYSA-N	0	0	195.222	0.649	10	30		ACEERN
CCON=Cc1cc(C(=O)OC)no1	814788731	582979013	/nfs/dbraw/zinc/97/90/13/582979013.db2.gz	HWOWAVJVIJBUEF-UHFFFAOYSA-N	0	0	198.178	0.832	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCC[C@H]1OC	814779208	582979025	/nfs/dbraw/zinc/97/90/25/582979025.db2.gz	HFNZKIDOYLZNSX-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCC[C@H]1OC	814779206	582979033	/nfs/dbraw/zinc/97/90/33/582979033.db2.gz	HFNZKIDOYLZNSX-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
CCOC1CC(=NN2CCOCC2)C1	814696061	582979088	/nfs/dbraw/zinc/97/90/88/582979088.db2.gz	DTAZQURITGVDBK-UHFFFAOYSA-N	0	0	198.266	0.874	10	30		ACEERN
c1cnc(N=NCc2cocn2)cn1	814797044	582979210	/nfs/dbraw/zinc/97/92/10/582979210.db2.gz	BUYJUIVRLSPNGU-UHFFFAOYSA-N	0	0	189.178	0.911	10	30		ACEERN
c1cnc(N=NCc2cocn2)nc1	814797713	582979407	/nfs/dbraw/zinc/97/94/07/582979407.db2.gz	TUEAICAGDRBHFY-UHFFFAOYSA-N	0	0	189.178	0.911	10	30		ACEERN
CN(CC(C)(C)C#N)[C@@H]1CCOC1=O	814669524	582979450	/nfs/dbraw/zinc/97/94/50/582979450.db2.gz	DDQSNUQIHRWWGD-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC1(C)OCCC1=NN1CCOCC1	814696014	582979452	/nfs/dbraw/zinc/97/94/52/582979452.db2.gz	DLUIXRWRCZXXOI-UHFFFAOYSA-N	0	0	198.266	0.874	10	30		ACEERN
C[C@H](C#N)CNN=Cc1cncnc1	814881145	582979622	/nfs/dbraw/zinc/97/96/22/582979622.db2.gz	JHOTXKVSEWHDGX-MRVPVSSYSA-N	0	0	189.222	0.560	10	30		ACEERN
COC[C@H](C)NN=Cc1cncnc1	814895374	582979679	/nfs/dbraw/zinc/97/96/79/582979679.db2.gz	LIWCOJWRHSNYKQ-QMMMGPOBSA-N	0	0	194.238	0.435	10	30		ACEERN
c1cnnc(N=NCc2cocn2)c1	814852875	582979683	/nfs/dbraw/zinc/97/96/83/582979683.db2.gz	SKXDTJJRLLIWHG-UHFFFAOYSA-N	0	0	189.178	0.911	10	30		ACEERN
Cc1c[nH]nc1C=NN[C@H](C)CC#N	814881006	582979688	/nfs/dbraw/zinc/97/96/88/582979688.db2.gz	IHYXOHPOLMRAMX-MRVPVSSYSA-N	0	0	191.238	0.944	10	30		ACEERN
C(=NNC1CCOCC1)c1cocn1	814869612	582979706	/nfs/dbraw/zinc/97/97/06/582979706.db2.gz	QYMDTDAEHNQVCD-UHFFFAOYSA-N	0	0	195.222	0.777	10	30		ACEERN
Cc1nccc(C=NNCCCO)n1	814839811	582979749	/nfs/dbraw/zinc/97/97/49/582979749.db2.gz	WXSZCYGSAZHLLZ-UHFFFAOYSA-N	0	0	194.238	0.091	10	30		ACEERN
Cc1c[nH]nc1C=NN[C@@H](C)CC#N	814881007	582979784	/nfs/dbraw/zinc/97/97/84/582979784.db2.gz	IHYXOHPOLMRAMX-QMMMGPOBSA-N	0	0	191.238	0.944	10	30		ACEERN
Cc1nccc(C=NN[C@@H](C)CO)n1	814866816	582979800	/nfs/dbraw/zinc/97/98/00/582979800.db2.gz	GIUAKZRDXOJXEY-ZETCQYMHSA-N	0	0	194.238	0.089	10	30		ACEERN
C[C@@H](C#N)CNN=Cc1cncnc1	814881146	582979819	/nfs/dbraw/zinc/97/98/19/582979819.db2.gz	JHOTXKVSEWHDGX-QMMMGPOBSA-N	0	0	189.222	0.560	10	30		ACEERN
C[C@@H](CC#N)N=NC1COCCOC1	814883165	582979870	/nfs/dbraw/zinc/97/98/70/582979870.db2.gz	CNKGPWIALZXJJE-QMMMGPOBSA-N	0	0	197.238	0.281	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1ccn(C)n1	814881280	582979930	/nfs/dbraw/zinc/97/99/30/582979930.db2.gz	MFRVVAQSMSSAGD-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
Cc1nccc(C=NN[C@H](C)CO)n1	814866815	582979952	/nfs/dbraw/zinc/97/99/52/582979952.db2.gz	GIUAKZRDXOJXEY-SSDOTTSWSA-N	0	0	194.238	0.089	10	30		ACEERN
C[C@H](CC#N)N=NC1COCCOC1	814883164	582979991	/nfs/dbraw/zinc/97/99/91/582979991.db2.gz	CNKGPWIALZXJJE-MRVPVSSYSA-N	0	0	197.238	0.281	10	30		ACEERN
COCCON=Cc1ccnc(C)n1	814864624	582979992	/nfs/dbraw/zinc/97/99/92/582979992.db2.gz	FNUOLIQIPHCDJZ-UHFFFAOYSA-N	0	0	195.222	0.782	10	30		ACEERN
Cc1nocc1C=NN1CCCC1=O	814891603	582980013	/nfs/dbraw/zinc/98/00/13/582980013.db2.gz	ODGBXIOSTRCAAT-UHFFFAOYSA-N	0	0	193.206	0.939	10	30		ACEERN
COCCON=C(C)Cn1cccn1	814864535	582980039	/nfs/dbraw/zinc/98/00/39/582980039.db2.gz	CQTFDKZPFPSHSI-UHFFFAOYSA-N	0	0	197.238	0.922	10	30		ACEERN
C[C@H](CC#N)NN=Cc1ccn(C)n1	814881277	582980074	/nfs/dbraw/zinc/98/00/74/582980074.db2.gz	MFRVVAQSMSSAGD-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cncnc1	814880626	582980115	/nfs/dbraw/zinc/98/01/15/582980115.db2.gz	BCCYBCWHARUOOC-MRVPVSSYSA-N	0	0	189.222	0.702	10	30		ACEERN
CC(=NN=C1COC1)c1cnccn1	814860483	582980124	/nfs/dbraw/zinc/98/01/24/582980124.db2.gz	BQHNMBXVCHCZQQ-UHFFFAOYSA-N	0	0	190.206	0.672	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cncnc1	814880629	582980153	/nfs/dbraw/zinc/98/01/53/582980153.db2.gz	BCCYBCWHARUOOC-QMMMGPOBSA-N	0	0	189.222	0.702	10	30		ACEERN
COCCN(C)N=Cc1cncnc1	814926067	582980582	/nfs/dbraw/zinc/98/05/82/582980582.db2.gz	IJTCDUIQOFTSIW-UHFFFAOYSA-N	0	0	194.238	0.389	10	30		ACEERN
C(=NNc1cncnc1)c1cocn1	814926961	582980594	/nfs/dbraw/zinc/98/05/94/582980594.db2.gz	REUAXGRWFOVCPF-UHFFFAOYSA-N	0	0	189.178	0.911	10	30		ACEERN
CC(C)(CO)CNN=Cc1cocn1	814922327	582980610	/nfs/dbraw/zinc/98/06/10/582980610.db2.gz	CXXSWLTZVABGSS-UHFFFAOYSA-N	0	0	197.238	0.617	10	30		ACEERN
C(=NN[C@@H]1CCOC1)c1cncnc1	814917267	582980629	/nfs/dbraw/zinc/98/06/29/582980629.db2.gz	JJJITYVXUBOSOU-SECBINFHSA-N	0	0	192.222	0.189	10	30		ACEERN
C(=NN[C@H]1CCOC1)c1cncnc1	814917268	582980701	/nfs/dbraw/zinc/98/07/01/582980701.db2.gz	JJJITYVXUBOSOU-VIFPVBQESA-N	0	0	192.222	0.189	10	30		ACEERN
CC[C@H](O)CNN=Cc1cncnc1	814932618	582980704	/nfs/dbraw/zinc/98/07/04/582980704.db2.gz	LNFJHWZAZYCQLP-VIFPVBQESA-N	0	0	194.238	0.171	10	30		ACEERN
c1ncc(CN=Nc2nc[nH]n2)cn1	814932188	582980747	/nfs/dbraw/zinc/98/07/47/582980747.db2.gz	UADVGQTYLZQAIB-UHFFFAOYSA-N	0	0	189.182	0.041	10	30		ACEERN
CC[C@@H](O)CNN=Cc1cncnc1	814932617	582980752	/nfs/dbraw/zinc/98/07/52/582980752.db2.gz	LNFJHWZAZYCQLP-SECBINFHSA-N	0	0	194.238	0.171	10	30		ACEERN
COCCN(C)N=Cc1ccn(C)n1	814925911	582980770	/nfs/dbraw/zinc/98/07/70/582980770.db2.gz	DBWMZOKYOQXEKK-UHFFFAOYSA-N	0	0	196.254	0.332	10	30		ACEERN
Cc1nocc1C=NN[C@H]1CCOC1	814917915	582980773	/nfs/dbraw/zinc/98/07/73/582980773.db2.gz	WAEPWULMHCNKMS-VIFPVBQESA-N	0	0	195.222	0.695	10	30		ACEERN
COCCCON=Cc1cnn(C)n1	814931325	582980783	/nfs/dbraw/zinc/98/07/83/582980783.db2.gz	CMUCUFFPVHIIFL-UHFFFAOYSA-N	0	0	198.226	0.202	10	30		ACEERN
CC[C@H](O)CNN=Cc1conc1C	814932320	582980790	/nfs/dbraw/zinc/98/07/90/582980790.db2.gz	CMYQRGNSVOGVJQ-VIFPVBQESA-N	0	0	197.238	0.677	10	30		ACEERN
C=C(C)CNN=C(C)c1cnnn1C	814932753	582980800	/nfs/dbraw/zinc/98/08/00/582980800.db2.gz	QVSHORBSNGFWKJ-UHFFFAOYSA-N	0	0	193.254	0.705	10	30		ACEERN
COCCN(C)N=Cc1conc1C	814926558	582980879	/nfs/dbraw/zinc/98/08/79/582980879.db2.gz	XTSZAQIDBWSQMA-UHFFFAOYSA-N	0	0	197.238	0.895	10	30		ACEERN
Cn1cc[nH+]c1[N-]N=Cc1cocn1	814918591	582980939	/nfs/dbraw/zinc/98/09/39/582980939.db2.gz	WBJRJZUXKCVFQL-UHFFFAOYSA-N	0	0	191.194	0.854	10	30		ACEERN
CC[C@@H](O)CNN=Cc1conc1C	814932316	582980954	/nfs/dbraw/zinc/98/09/54/582980954.db2.gz	CMYQRGNSVOGVJQ-SECBINFHSA-N	0	0	197.238	0.677	10	30		ACEERN
Cc1nocc1C=NN[C@@H]1CCOC1	814917914	582980959	/nfs/dbraw/zinc/98/09/59/582980959.db2.gz	WAEPWULMHCNKMS-SECBINFHSA-N	0	0	195.222	0.695	10	30		ACEERN
COCCCNN=Cc1cncnc1	814918924	582980962	/nfs/dbraw/zinc/98/09/62/582980962.db2.gz	IDKIRCAQQGSMCW-UHFFFAOYSA-N	0	0	194.238	0.437	10	30		ACEERN
Cc1nocc1CN=Nc1nc[nH]n1	814931769	582980998	/nfs/dbraw/zinc/98/09/98/582980998.db2.gz	FGZJUEDFWZYLPM-UHFFFAOYSA-N	0	0	192.182	0.547	10	30		ACEERN
COCCCON=Cc1cncnc1	814931891	582981021	/nfs/dbraw/zinc/98/10/21/582981021.db2.gz	WILVMBGCUNUOKX-UHFFFAOYSA-N	0	0	195.222	0.864	10	30		ACEERN
COCCCNN=Cc1conc1C	814919115	582981100	/nfs/dbraw/zinc/98/11/00/582981100.db2.gz	LMTAYPSZKJNQIT-UHFFFAOYSA-N	0	0	197.238	0.943	10	30		ACEERN
Cc1cc(C=NNCCO)c(C)n1C	814942451	582981450	/nfs/dbraw/zinc/98/14/50/582981450.db2.gz	BPMREKLFRGBBFL-UHFFFAOYSA-N	0	0	195.266	0.558	10	30		ACEERN
OCCNN=C1CCCc2c[nH]nc21	814942362	582981543	/nfs/dbraw/zinc/98/15/43/582981543.db2.gz	WRHUTMSSXMHSFF-UHFFFAOYSA-N	0	0	194.238	0.032	10	30		ACEERN
CCCn1cc(C=NNCCO)cn1	814943664	582981567	/nfs/dbraw/zinc/98/15/67/582981567.db2.gz	IJXVWSYDFRMBMD-UHFFFAOYSA-N	0	0	196.254	0.209	10	30		ACEERN
Cc1nc(F)ccc1C=NNCCO	814944343	582981587	/nfs/dbraw/zinc/98/15/87/582981587.db2.gz	ZZXWFDFDRSMITL-UHFFFAOYSA-N	0	0	197.213	0.445	10	30		ACEERN
C#CCCNC(=O)c1cnn(CC)n1	815609346	582984560	/nfs/dbraw/zinc/98/45/60/582984560.db2.gz	FEZQIJYUICGDEB-UHFFFAOYSA-N	0	0	192.222	0.051	10	30		ACEERN
Cc1nccc(C=NNC[C@@H](C)O)n1	814965299	582982227	/nfs/dbraw/zinc/98/22/27/582982227.db2.gz	JUNSHGLDJXEEGJ-SSDOTTSWSA-N	0	0	194.238	0.089	10	30		ACEERN
Cc1nccc(C=NNC[C@H](C)O)n1	814965300	582982243	/nfs/dbraw/zinc/98/22/43/582982243.db2.gz	JUNSHGLDJXEEGJ-ZETCQYMHSA-N	0	0	194.238	0.089	10	30		ACEERN
Cc1nc(C)c(C=NNC[C@H](C)O)o1	814967023	582982400	/nfs/dbraw/zinc/98/24/00/582982400.db2.gz	VSCSWPGVWSUQRV-LURJTMIESA-N	0	0	197.238	0.596	10	30		ACEERN
Cn1nncc1NN=Cc1ccoc1	814979570	582982662	/nfs/dbraw/zinc/98/26/62/582982662.db2.gz	MXKRBKOGJYRNOD-UHFFFAOYSA-N	0	0	191.194	0.854	10	30		ACEERN
C#CCN(CC#C)CCOCCC#N	815055718	582982864	/nfs/dbraw/zinc/98/28/64/582982864.db2.gz	KJLIAYRPABUWSH-UHFFFAOYSA-N	0	0	190.246	0.485	10	30		ACEERN
Cn1nncc1NN=Cc1cocn1	814981374	582982886	/nfs/dbraw/zinc/98/28/86/582982886.db2.gz	FDMSJAUPFCZGPS-UHFFFAOYSA-N	0	0	192.182	0.249	10	30		ACEERN
Cc1nc(C)c(C=NNC[C@@H](C)O)o1	814967024	582982924	/nfs/dbraw/zinc/98/29/24/582982924.db2.gz	VSCSWPGVWSUQRV-ZCFIWIBFSA-N	0	0	197.238	0.596	10	30		ACEERN
COC[C@H](C)CN=Nc1cnnn1C	814984300	582982938	/nfs/dbraw/zinc/98/29/38/582982938.db2.gz	WLGSWTAUZOYWKK-SSDOTTSWSA-N	0	0	197.242	0.495	10	30		ACEERN
COC[C@@H](C)CN=Nc1cnnn1C	814984304	582983036	/nfs/dbraw/zinc/98/30/36/582983036.db2.gz	WLGSWTAUZOYWKK-ZETCQYMHSA-N	0	0	197.242	0.495	10	30		ACEERN
Cn1nncc1N=NC1CCCOC1	814981555	582983048	/nfs/dbraw/zinc/98/30/48/582983048.db2.gz	LPJLONWMBBVFCP-UHFFFAOYSA-N	0	0	195.226	0.393	10	30		ACEERN
C[C@@H](OC(=O)CC1(C#N)CC1)C(N)=O	815411903	582983611	/nfs/dbraw/zinc/98/36/11/582983611.db2.gz	IRDMNZAVOPALCB-ZCFIWIBFSA-N	0	0	196.206	0.097	10	30		ACEERN
COC(=O)COC(=O)CC1(C#N)CC1	815412025	582983743	/nfs/dbraw/zinc/98/37/43/582983743.db2.gz	NIVHNFJIOXDQNP-UHFFFAOYSA-N	0	0	197.190	0.396	10	30		ACEERN
C[C@H](OC(=O)CC1(C#N)CC1)C(N)=O	815411902	582983897	/nfs/dbraw/zinc/98/38/97/582983897.db2.gz	IRDMNZAVOPALCB-LURJTMIESA-N	0	0	196.206	0.097	10	30		ACEERN
COC1CN(C(=O)CC2(C#N)CC2)C1	815575884	582984266	/nfs/dbraw/zinc/98/42/66/582984266.db2.gz	DRIJEPUKCPNKQM-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnnn1CC	815959570	582984290	/nfs/dbraw/zinc/98/42/90/582984290.db2.gz	IWPGBYCXJBIVFC-SSDOTTSWSA-N	0	0	193.206	0.477	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cnn(CC)n1	816178713	582984353	/nfs/dbraw/zinc/98/43/53/582984353.db2.gz	CCVBWBKDZJMDQV-SSDOTTSWSA-N	0	0	192.222	0.050	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnnn1CC	815959571	582984359	/nfs/dbraw/zinc/98/43/59/582984359.db2.gz	IWPGBYCXJBIVFC-ZETCQYMHSA-N	0	0	193.206	0.477	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cnn(CC)n1	816178714	582984407	/nfs/dbraw/zinc/98/44/07/582984407.db2.gz	CCVBWBKDZJMDQV-ZETCQYMHSA-N	0	0	192.222	0.050	10	30		ACEERN
CC#CCNC(=O)c1cnn(CC)n1	815887561	582984425	/nfs/dbraw/zinc/98/44/25/582984425.db2.gz	LARYRDCJXBWFJZ-UHFFFAOYSA-N	0	0	192.222	0.051	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cnn(CC)n1	815782231	582984448	/nfs/dbraw/zinc/98/44/48/582984448.db2.gz	DWXCLMVOLCCOOG-ZETCQYMHSA-N	0	0	194.238	0.602	10	30		ACEERN
COCCONC(=O)CC1(C#N)CC1	815754547	582984474	/nfs/dbraw/zinc/98/44/74/582984474.db2.gz	RJWKCZOBEGUCGY-UHFFFAOYSA-N	0	0	198.222	0.374	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cnn(CC)n1	815782230	582984510	/nfs/dbraw/zinc/98/45/10/582984510.db2.gz	DWXCLMVOLCCOOG-SSDOTTSWSA-N	0	0	194.238	0.602	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnn(CC)n1	815959477	582984548	/nfs/dbraw/zinc/98/45/48/582984548.db2.gz	FYAUNLRTDBGOKB-ZETCQYMHSA-N	0	0	193.206	0.477	10	30		ACEERN
C#CCC(C)(C)C(=O)Nc1cn[nH]n1	816317378	582984868	/nfs/dbraw/zinc/98/48/68/582984868.db2.gz	QAOPLADEYZEDAT-UHFFFAOYSA-N	0	0	192.222	0.793	10	30		ACEERN
CON=CC(=O)N(C)c1nccn1C	816345993	582984993	/nfs/dbraw/zinc/98/49/93/582984993.db2.gz	FZVRMZWHDCPLOA-UHFFFAOYSA-N	0	0	196.210	0.015	10	30		ACEERN
C=CCN(C)C(=O)c1cnn(CC)n1	816197006	582985134	/nfs/dbraw/zinc/98/51/34/582985134.db2.gz	BHKJFDPQLQMCQL-UHFFFAOYSA-N	0	0	194.238	0.556	10	30		ACEERN
C=C(C)CNC(=O)c1cnn(CC)n1	816198198	582985418	/nfs/dbraw/zinc/98/54/18/582985418.db2.gz	YCICETUNXJKVST-UHFFFAOYSA-N	0	0	194.238	0.604	10	30		ACEERN
N#CCCNC(=O)CC1(C#N)CC1	816510274	582985551	/nfs/dbraw/zinc/98/55/51/582985551.db2.gz	QOKBPGREEDHXSM-UHFFFAOYSA-N	0	0	177.207	0.710	10	30		ACEERN
C#CCN(C)C(=O)CC1(C#N)CC1	816448294	582985711	/nfs/dbraw/zinc/98/57/11/582985711.db2.gz	YOLNXSCUTBGHOT-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
C#CCN(C)C(=O)c1cnn(CC)n1	816447692	582985820	/nfs/dbraw/zinc/98/58/20/582985820.db2.gz	JWZQHWHWUMFHBZ-UHFFFAOYSA-N	0	0	192.222	0.003	10	30		ACEERN
C#CCCCC(=O)N1CCCOC1	816559284	582985891	/nfs/dbraw/zinc/98/58/91/582985891.db2.gz	DMCOKONPRJCBKT-UHFFFAOYSA-N	0	0	181.235	0.996	10	30		ACEERN
C#CCCCC(=O)O[C@H]1CNOC1	816572771	582986000	/nfs/dbraw/zinc/98/60/00/582986000.db2.gz	CMHYIEPTOITLRF-QMMMGPOBSA-N	0	0	183.207	0.237	10	30		ACEERN
CON=CC(=O)N1COCC1(C)C	816507449	582986002	/nfs/dbraw/zinc/98/60/02/582986002.db2.gz	HHSFVUYKMQOUAN-UHFFFAOYSA-N	0	0	186.211	0.214	10	30		ACEERN
CCc1coc(NC(=O)C=NOC)n1	816507397	582986357	/nfs/dbraw/zinc/98/63/57/582986357.db2.gz	GGNXMCIHKJFZSE-UHFFFAOYSA-N	0	0	197.194	0.808	10	30		ACEERN
C=CCCC(=O)N[C@@H]1CCN(O)C1=O	816696508	582989100	/nfs/dbraw/zinc/98/91/00/582989100.db2.gz	ZSAFLQAPVBRCAQ-SSDOTTSWSA-N	0	0	198.222	0.059	10	30		ACEERN
C=CCCC(=O)N[C@H]1CCN(O)C1=O	816696509	582989191	/nfs/dbraw/zinc/98/91/91/582989191.db2.gz	ZSAFLQAPVBRCAQ-ZETCQYMHSA-N	0	0	198.222	0.059	10	30		ACEERN
C=C=CCNC(=O)C(C)(C)C#N	816697986	582989254	/nfs/dbraw/zinc/98/92/54/582989254.db2.gz	BCDRWMUMJMBQLW-UHFFFAOYSA-N	0	0	164.208	0.993	10	30		ACEERN
C#CCNC(=O)CCc1ccon1	816820825	582989883	/nfs/dbraw/zinc/98/98/83/582989883.db2.gz	BQMJFNNMMYGVBA-UHFFFAOYSA-N	0	0	178.191	0.357	10	30		ACEERN
C=CCNC(=O)/C=C\OCC	816817589	582989896	/nfs/dbraw/zinc/98/98/96/582989896.db2.gz	FZKMMGAKEVCCGY-ALCCZGGFSA-N	0	0	155.197	0.839	10	30		ACEERN
C#CCNC(=O)/C=C/OCC	816820934	582989926	/nfs/dbraw/zinc/98/99/26/582989926.db2.gz	GFHGOQIVZNKZGG-FNORWQNLSA-N	0	0	153.181	0.286	10	30		ACEERN
C#CCNC(=O)/C=C\OCC	816820933	582990117	/nfs/dbraw/zinc/99/01/17/582990117.db2.gz	GFHGOQIVZNKZGG-ALCCZGGFSA-N	0	0	153.181	0.286	10	30		ACEERN
C=CCNC(=O)/C=C/OCC	816817590	582990313	/nfs/dbraw/zinc/99/03/13/582990313.db2.gz	FZKMMGAKEVCCGY-FNORWQNLSA-N	0	0	155.197	0.839	10	30		ACEERN
CCO/C=C\C(=O)NCC#N	816954508	582990809	/nfs/dbraw/zinc/99/08/09/582990809.db2.gz	CMXQWOJIECGCDA-UTCJRWHESA-N	0	0	154.169	0.176	10	30		ACEERN
CCO/C=C/C(=O)NCC#N	816954509	582990680	/nfs/dbraw/zinc/99/06/80/582990680.db2.gz	CMXQWOJIECGCDA-ZZXKWVIFSA-N	0	0	154.169	0.176	10	30		ACEERN
C#C[C@H](C)N(C)c1cncc(C#N)n1	817117727	582992209	/nfs/dbraw/zinc/99/22/09/582992209.db2.gz	FEOLQEARZROUGV-QMMMGPOBSA-N	0	0	186.218	0.806	10	30		ACEERN
C#CCN(c1cncc(C#N)n1)C1CC1	817120326	582992236	/nfs/dbraw/zinc/99/22/36/582992236.db2.gz	GYHIHBBFONOGAX-UHFFFAOYSA-N	0	0	198.229	0.950	10	30		ACEERN
CC[C@@H]1CCN1C(=O)C=NOC	817064205	582992358	/nfs/dbraw/zinc/99/23/58/582992358.db2.gz	VMAPTGVRPXDLAQ-SSDOTTSWSA-N	0	0	170.212	0.630	10	30		ACEERN
CC[C@H]1CCN1C(=O)C=NOC	817064206	582992370	/nfs/dbraw/zinc/99/23/70/582992370.db2.gz	VMAPTGVRPXDLAQ-ZETCQYMHSA-N	0	0	170.212	0.630	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CC(C)(C)OC1=O	817069287	582992376	/nfs/dbraw/zinc/99/23/76/582992376.db2.gz	GVPNFJRREBYZNN-ZETCQYMHSA-N	0	0	195.218	0.172	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H]1CC	817063256	582992554	/nfs/dbraw/zinc/99/25/54/582992554.db2.gz	PHAWRHQRZIUSQA-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C#CCNC(=O)N1C[C@@H](O)CC[C@H]1C	817154035	582992564	/nfs/dbraw/zinc/99/25/64/582992564.db2.gz	LADTUTDRLXXQQR-BDAKNGLRSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CCNC(=O)N1C[C@H](O)CC[C@H]1C	817154039	582992595	/nfs/dbraw/zinc/99/25/95/582992595.db2.gz	LADTUTDRLXXQQR-RKDXNWHRSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CC(C)(C)OC1=O	817069283	582992620	/nfs/dbraw/zinc/99/26/20/582992620.db2.gz	GVPNFJRREBYZNN-SSDOTTSWSA-N	0	0	195.218	0.172	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H]1CC	817063255	582992637	/nfs/dbraw/zinc/99/26/37/582992637.db2.gz	PHAWRHQRZIUSQA-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
C#C[C@@H](C)N(C)c1cncc(C#N)n1	817117715	582992666	/nfs/dbraw/zinc/99/26/66/582992666.db2.gz	FEOLQEARZROUGV-MRVPVSSYSA-N	0	0	186.218	0.806	10	30		ACEERN
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COCC#CCOC(=O)[C@H]1CC12CC2	817230200	582993341	/nfs/dbraw/zinc/99/33/41/582993341.db2.gz	GEKRDDIEUDOXOX-SECBINFHSA-N	0	0	194.230	0.980	10	30		ACEERN
C#CCOC(=O)[C@H]1CC12CC2	817235610	582993557	/nfs/dbraw/zinc/99/35/57/582993557.db2.gz	VCKLWNNWYMIMPQ-SSDOTTSWSA-N	0	0	150.177	0.963	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC12CC2	817235611	582994322	/nfs/dbraw/zinc/99/43/22/582994322.db2.gz	VCKLWNNWYMIMPQ-ZETCQYMHSA-N	0	0	150.177	0.963	10	30		ACEERN
O[C@@H]1CCC[C@H]1NN=C1CCCOC1	817333520	582995151	/nfs/dbraw/zinc/99/51/51/582995151.db2.gz	QZVWAWCRRGZXST-NXEZZACHSA-N	0	0	198.266	0.656	10	30		ACEERN
CC#CC(=O)NOCC1CC1	817361631	582996508	/nfs/dbraw/zinc/99/65/08/582996508.db2.gz	BDNHWVPWUXTADG-UHFFFAOYSA-N	0	0	153.181	0.468	10	30		ACEERN
CC(C)(C)C(=O)C(=O)N1CC(C#N)C1	817546175	582996956	/nfs/dbraw/zinc/99/69/56/582996956.db2.gz	COVCYCNOQMREAY-UHFFFAOYSA-N	0	0	194.234	0.584	10	30		ACEERN
CC#CC(=O)NOCCC1CC1	817429703	582996987	/nfs/dbraw/zinc/99/69/87/582996987.db2.gz	CNXAYHZVOKLHTE-UHFFFAOYSA-N	0	0	167.208	0.858	10	30		ACEERN
COC/C=C/C(=O)N1CC(C#N)C1	817546144	582997003	/nfs/dbraw/zinc/99/70/03/582997003.db2.gz	BMKAAGRDROVOJP-NSCUHMNNSA-N	0	0	180.207	0.171	10	30		ACEERN
C#CCOCCC(=O)N1CC(C#N)C1	817546358	582997162	/nfs/dbraw/zinc/99/71/62/582997162.db2.gz	GKOSWBPUAHAQRY-UHFFFAOYSA-N	0	0	192.218	0.008	10	30		ACEERN
COC/C=C\C(=O)N1CC(C#N)C1	817546143	582997212	/nfs/dbraw/zinc/99/72/12/582997212.db2.gz	BMKAAGRDROVOJP-IHWYPQMZSA-N	0	0	180.207	0.171	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1CC12CC2	817435607	582997223	/nfs/dbraw/zinc/99/72/23/582997223.db2.gz	NQPKMKZOMLNROM-JTQLQIEISA-N	0	0	187.242	0.882	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1CC12CC2	817435608	582997280	/nfs/dbraw/zinc/99/72/80/582997280.db2.gz	NQPKMKZOMLNROM-SNVBAGLBSA-N	0	0	187.242	0.882	10	30		ACEERN
N#CC1CN(C(=O)/C=C\C2CC2)C1	817547328	582997301	/nfs/dbraw/zinc/99/73/01/582997301.db2.gz	WGTADMRHQZSLQI-ARJAWSKDSA-N	0	0	176.219	0.935	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)CC1(F)F	817512243	582997519	/nfs/dbraw/zinc/99/75/19/582997519.db2.gz	AUGKAEFDSQFLEB-SSDOTTSWSA-N	0	0	173.162	0.781	10	30		ACEERN
C#CCNC(=O)[C@]1(C)CC1(F)F	817512244	582997550	/nfs/dbraw/zinc/99/75/50/582997550.db2.gz	AUGKAEFDSQFLEB-ZETCQYMHSA-N	0	0	173.162	0.781	10	30		ACEERN
N#CC1CN(C(=O)/C=C/C2CC2)C1	817547334	582997567	/nfs/dbraw/zinc/99/75/67/582997567.db2.gz	WGTADMRHQZSLQI-ONEGZZNKSA-N	0	0	176.219	0.935	10	30		ACEERN
N#CC1CN(C(=O)C2=CCCCO2)C1	817546359	582997621	/nfs/dbraw/zinc/99/76/21/582997621.db2.gz	GLUHPPPBOZIPML-UHFFFAOYSA-N	0	0	192.218	0.663	10	30		ACEERN
C#C[C@@H]1COCCN1c1ncccn1	840348378	582998013	/nfs/dbraw/zinc/99/80/13/582998013.db2.gz	MTIJOKWHDSRLFA-SECBINFHSA-N	0	0	189.218	0.315	10	30		ACEERN
C#C[C@H]1COCCN1c1ncccn1	840348379	582998191	/nfs/dbraw/zinc/99/81/91/582998191.db2.gz	MTIJOKWHDSRLFA-VIFPVBQESA-N	0	0	189.218	0.315	10	30		ACEERN
CC#CC(=O)N1CC[C@H]1COC	817814247	582998639	/nfs/dbraw/zinc/99/86/39/582998639.db2.gz	DLYNKPSMBDQMQB-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
CC#CC(=O)N1CC[C@@H]1COC	817814246	582998927	/nfs/dbraw/zinc/99/89/27/582998927.db2.gz	DLYNKPSMBDQMQB-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	818054784	583002156	/nfs/dbraw/zinc/00/21/56/583002156.db2.gz	SJAGDUBDQFMVAX-AYMMMOKOSA-N	0	0	178.235	0.717	10	30		ACEERN
CN(CCF)C(=O)c1cc(C#N)c[nH]1	818060951	583002413	/nfs/dbraw/zinc/00/24/13/583002413.db2.gz	KCWCTORBYDLQJL-UHFFFAOYSA-N	0	0	195.197	0.928	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC12CC2	818048059	583002473	/nfs/dbraw/zinc/00/24/73/583002473.db2.gz	MBBHKTDKYQMXAG-SSDOTTSWSA-N	0	0	164.208	0.471	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC12CC2	818048067	583002505	/nfs/dbraw/zinc/00/25/05/583002505.db2.gz	MBBHKTDKYQMXAG-ZETCQYMHSA-N	0	0	164.208	0.471	10	30		ACEERN
C#CC(=O)NC[C@]1(O)CCCC1(C)C	818103811	583003589	/nfs/dbraw/zinc/00/35/89/583003589.db2.gz	DUFCGLSSBIIPKP-LLVKDONJSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)NC[C@@]1(O)CCCC1(C)C	818103813	583003739	/nfs/dbraw/zinc/00/37/39/583003739.db2.gz	DUFCGLSSBIIPKP-NSHDSACASA-N	0	0	195.262	0.677	10	30		ACEERN
c1cc2n(c1)CCC2=Nn1cnnc1	818195866	583005330	/nfs/dbraw/zinc/00/53/30/583005330.db2.gz	BPZHDYWUGBSPGW-UHFFFAOYSA-N	0	0	187.206	0.736	10	30		ACEERN
CON=CC(=O)NCC[C@H](C)F	818298187	583006208	/nfs/dbraw/zinc/00/62/08/583006208.db2.gz	OVRPLWJAFUOLOT-LURJTMIESA-N	0	0	176.191	0.483	10	30		ACEERN
CC#CC(=O)NCC[C@H](C)F	818297227	583006214	/nfs/dbraw/zinc/00/62/14/583006214.db2.gz	HKPCBKLLMITKFD-ZETCQYMHSA-N	0	0	157.188	0.874	10	30		ACEERN
CC#CC(=O)NCC(C)(F)F	818261113	583006352	/nfs/dbraw/zinc/00/63/52/583006352.db2.gz	DVSNASGAKLCRSU-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
CC#CC(=O)NCC[C@@H](C)F	818297223	583006433	/nfs/dbraw/zinc/00/64/33/583006433.db2.gz	HKPCBKLLMITKFD-SSDOTTSWSA-N	0	0	157.188	0.874	10	30		ACEERN
C=C(CO)C(=O)NCC[C@H](C)F	818288339	583006501	/nfs/dbraw/zinc/00/65/01/583006501.db2.gz	XPTNQYMCWQZDRB-ZETCQYMHSA-N	0	0	175.203	0.399	10	30		ACEERN
C=C(CO)C(=O)NCC[C@@H](C)F	818288338	583006527	/nfs/dbraw/zinc/00/65/27/583006527.db2.gz	XPTNQYMCWQZDRB-SSDOTTSWSA-N	0	0	175.203	0.399	10	30		ACEERN
CON=CC(=O)NCC[C@@H](C)F	818298191	583006541	/nfs/dbraw/zinc/00/65/41/583006541.db2.gz	OVRPLWJAFUOLOT-ZCFIWIBFSA-N	0	0	176.191	0.483	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)[C@@H]1C	818462377	583006801	/nfs/dbraw/zinc/00/68/01/583006801.db2.gz	YDUYTTSBEQCLQT-SVRRBLITSA-N	0	0	169.224	0.402	10	30		ACEERN
C=C(CO)C(=O)N1C[C@@H](C)[C@H]1C	818462375	583006819	/nfs/dbraw/zinc/00/68/19/583006819.db2.gz	YDUYTTSBEQCLQT-HTRCEHHLSA-N	0	0	169.224	0.402	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)[C@H]1C	818462376	583007185	/nfs/dbraw/zinc/00/71/85/583007185.db2.gz	YDUYTTSBEQCLQT-POYBYMJQSA-N	0	0	169.224	0.402	10	30		ACEERN
C#CCOCCC(=O)N1C[C@@H](C)[C@@H]1C	818461617	583007197	/nfs/dbraw/zinc/00/71/97/583007197.db2.gz	PYLSIHDLOLYFQZ-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCOCCC(=O)N1C[C@@H](C)[C@H]1C	818461614	583007218	/nfs/dbraw/zinc/00/72/18/583007218.db2.gz	PYLSIHDLOLYFQZ-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCOCCC(=O)N1C[C@H](C)[C@@H]1C	818461615	583007259	/nfs/dbraw/zinc/00/72/59/583007259.db2.gz	PYLSIHDLOLYFQZ-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCOCCC(=O)N1C[C@H](C)[C@H]1C	818461616	583007300	/nfs/dbraw/zinc/00/73/00/583007300.db2.gz	PYLSIHDLOLYFQZ-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H](C)[C@@H]1C	818462378	583007307	/nfs/dbraw/zinc/00/73/07/583007307.db2.gz	YDUYTTSBEQCLQT-XPUUQOCRSA-N	0	0	169.224	0.402	10	30		ACEERN
CON=CC(=O)N1C[C@@H](C)[C@H]1C	818466543	583007497	/nfs/dbraw/zinc/00/74/97/583007497.db2.gz	LUSMULHQAAHDMM-RNFRBKRXSA-N	0	0	170.212	0.485	10	30		ACEERN
CON=CC(=O)N1C[C@H](C)[C@H]1C	818466539	583007546	/nfs/dbraw/zinc/00/75/46/583007546.db2.gz	LUSMULHQAAHDMM-NKWVEPMBSA-N	0	0	170.212	0.485	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)[C@@H]1C	818466390	583007734	/nfs/dbraw/zinc/00/77/34/583007734.db2.gz	LDBAWAPFDAQJGD-SFYZADRCSA-N	0	0	151.209	0.877	10	30		ACEERN
CON=CC(=O)N1C[C@@H](C)[C@@H]1C	818466545	583007871	/nfs/dbraw/zinc/00/78/71/583007871.db2.gz	LUSMULHQAAHDMM-RQJHMYQMSA-N	0	0	170.212	0.485	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)[C@@H]1C	818466391	583007903	/nfs/dbraw/zinc/00/79/03/583007903.db2.gz	LDBAWAPFDAQJGD-YUMQZZPRSA-N	0	0	151.209	0.877	10	30		ACEERN
CON=CC(=O)N1C[C@H](C)[C@@H]1C	818466537	583008037	/nfs/dbraw/zinc/00/80/37/583008037.db2.gz	LUSMULHQAAHDMM-BQBZGAKWSA-N	0	0	170.212	0.485	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)[C@H]1C	818466389	583008156	/nfs/dbraw/zinc/00/81/56/583008156.db2.gz	LDBAWAPFDAQJGD-JGVFFNPUSA-N	0	0	151.209	0.877	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)[C@H]1C	818466388	583008251	/nfs/dbraw/zinc/00/82/51/583008251.db2.gz	LDBAWAPFDAQJGD-HTQZYQBOSA-N	0	0	151.209	0.877	10	30		ACEERN
CC#CC(=O)N1C[C@H](C)N(C)[C@H](C)C1	818626060	583008950	/nfs/dbraw/zinc/00/89/50/583008950.db2.gz	FVOFJAZKZYZWRN-AOOOYVTPSA-N	0	0	194.278	0.561	10	30		ACEERN
C#CCNC(=O)/C=C/[C@H]1CCCO1	819015918	583009793	/nfs/dbraw/zinc/00/97/93/583009793.db2.gz	CPRNWGIRRDVKLG-VUHVRTRXSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=O)/C=C\[C@@H]1CCCO1	819015917	583009917	/nfs/dbraw/zinc/00/99/17/583009917.db2.gz	CPRNWGIRRDVKLG-UDIARPCQSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=O)/C=C/[C@@H]1CCCO1	819015911	583009936	/nfs/dbraw/zinc/00/99/36/583009936.db2.gz	CPRNWGIRRDVKLG-CYNONHLPSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=S)N[C@H]1CC12CC2	819024284	583010000	/nfs/dbraw/zinc/01/00/00/583010000.db2.gz	DWCXVEXFMIAUMI-ZETCQYMHSA-N	0	0	180.276	0.636	10	30		ACEERN
C#CCNC(=O)/C=C\[C@H]1CCCO1	819015916	583010049	/nfs/dbraw/zinc/01/00/49/583010049.db2.gz	CPRNWGIRRDVKLG-SSJHQANKSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H]2C[C@@H]2C1	819033426	583010053	/nfs/dbraw/zinc/01/00/53/583010053.db2.gz	OWRNRQHQHLGWDE-AYMMMOKOSA-N	0	0	194.303	0.882	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CC12CC2	819024264	583010385	/nfs/dbraw/zinc/01/03/85/583010385.db2.gz	DWCXVEXFMIAUMI-SSDOTTSWSA-N	0	0	180.276	0.636	10	30		ACEERN
CN(CC#N)C(=O)/C=C/[C@@H]1CCCO1	819200749	583010846	/nfs/dbraw/zinc/01/08/46/583010846.db2.gz	UBCSZCACVMREEL-MOVJSRMASA-N	0	0	194.234	0.704	10	30		ACEERN
N#CCNC(=O)/C=C/[C@H]1CCCO1	819205739	583010853	/nfs/dbraw/zinc/01/08/53/583010853.db2.gz	MCDHJHVPWVHIFE-MPJRPATESA-N	0	0	180.207	0.361	10	30		ACEERN
N#CCNC(=O)/C=C/[C@@H]1CCCO1	819205740	583010855	/nfs/dbraw/zinc/01/08/55/583010855.db2.gz	MCDHJHVPWVHIFE-RTMURIBGSA-N	0	0	180.207	0.361	10	30		ACEERN
CN(CC#N)C(=O)/C=C\[C@H]1CCCO1	819200752	583010859	/nfs/dbraw/zinc/01/08/59/583010859.db2.gz	UBCSZCACVMREEL-XRVBUDJMSA-N	0	0	194.234	0.704	10	30		ACEERN
CN(CC#N)C(=O)/C=C\[C@@H]1CCCO1	819200750	583010860	/nfs/dbraw/zinc/01/08/60/583010860.db2.gz	UBCSZCACVMREEL-WBSSQXGSSA-N	0	0	194.234	0.704	10	30		ACEERN
N#CCNC(=O)/C=C\[C@H]1CCCO1	819205741	583010863	/nfs/dbraw/zinc/01/08/63/583010863.db2.gz	MCDHJHVPWVHIFE-TUUFMJSCSA-N	0	0	180.207	0.361	10	30		ACEERN
C#CCOCCNCCC#N	819227536	583010928	/nfs/dbraw/zinc/01/09/28/583010928.db2.gz	CZINUWPBWXWMCG-UHFFFAOYSA-N	0	0	152.197	0.139	10	30		ACEERN
CN(CC#N)C(=O)/C=C/[C@H]1CCCO1	819200751	583011005	/nfs/dbraw/zinc/01/10/05/583011005.db2.gz	UBCSZCACVMREEL-XNPJLODASA-N	0	0	194.234	0.704	10	30		ACEERN
N#CCNC(=O)/C=C\[C@@H]1CCCO1	819205742	583011099	/nfs/dbraw/zinc/01/10/99/583011099.db2.gz	MCDHJHVPWVHIFE-VEMNSZJBSA-N	0	0	180.207	0.361	10	30		ACEERN
CCOCCONCCC#N	819238679	583011441	/nfs/dbraw/zinc/01/14/41/583011441.db2.gz	BIBAJPWVNXNRCR-UHFFFAOYSA-N	0	0	158.201	0.458	10	30		ACEERN
C=C(CO)C(=O)N(C)CC#CC	819245231	583011485	/nfs/dbraw/zinc/01/14/85/583011485.db2.gz	DDRMGCKMRPDMHQ-UHFFFAOYSA-N	0	0	167.208	0.017	10	30		ACEERN
CC#CCN(C)C(=O)c1ncccn1	819249181	583011500	/nfs/dbraw/zinc/01/15/00/583011500.db2.gz	FCCRMXOQHOBCPV-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
CC#CCN(C)C(=O)C(F)F	819245429	583011517	/nfs/dbraw/zinc/01/15/17/583011517.db2.gz	HXYMVURIZMJHSZ-UHFFFAOYSA-N	0	0	161.151	0.733	10	30		ACEERN
CC#CCN(C)C(=O)/C=C/COC	819245420	583011603	/nfs/dbraw/zinc/01/16/03/583011603.db2.gz	HOLUVIKQDSGFLF-VOTSOKGWSA-N	0	0	181.235	0.671	10	30		ACEERN
CC#CCN(C)C(=O)C1=COCC1	819249054	583011610	/nfs/dbraw/zinc/01/16/10/583011610.db2.gz	BHBFJDGQENCRGR-UHFFFAOYSA-N	0	0	179.219	0.772	10	30		ACEERN
CC#CCN(C)C(=O)/C=C\COC	819245419	583011631	/nfs/dbraw/zinc/01/16/31/583011631.db2.gz	HOLUVIKQDSGFLF-SREVYHEPSA-N	0	0	181.235	0.671	10	30		ACEERN
N#CCCNOC1CCOCC1	819238680	583011641	/nfs/dbraw/zinc/01/16/41/583011641.db2.gz	BLZVQURQUTWOHE-UHFFFAOYSA-N	0	0	170.212	0.600	10	30		ACEERN
C#CCCNC(=O)/C=C/[C@@H]1CCCO1	819287678	583011841	/nfs/dbraw/zinc/01/18/41/583011841.db2.gz	WIZYRARHROZUGV-FGEFZZPRSA-N	0	0	193.246	0.861	10	30		ACEERN
C#CCCNC(=O)/C=C/[C@H]1CCCO1	819287684	583011858	/nfs/dbraw/zinc/01/18/58/583011858.db2.gz	WIZYRARHROZUGV-VQCYPWCPSA-N	0	0	193.246	0.861	10	30		ACEERN
C#CCCNC(=O)/C=C\[C@H]1CCCO1	819287683	583011904	/nfs/dbraw/zinc/01/19/04/583011904.db2.gz	WIZYRARHROZUGV-JYESYGNLSA-N	0	0	193.246	0.861	10	30		ACEERN
C#CCCNC(=O)/C=C\[C@@H]1CCCO1	819287682	583011917	/nfs/dbraw/zinc/01/19/17/583011917.db2.gz	WIZYRARHROZUGV-GFVADAIESA-N	0	0	193.246	0.861	10	30		ACEERN
COCCCONCCC#N	819308791	583011950	/nfs/dbraw/zinc/01/19/50/583011950.db2.gz	FTRWBJGKGSCXDT-UHFFFAOYSA-N	0	0	158.201	0.458	10	30		ACEERN
C=CCONC[C@H](O)C1CC1	819353378	583012154	/nfs/dbraw/zinc/01/21/54/583012154.db2.gz	BZWZPAWIJLETDJ-QMMMGPOBSA-N	0	0	157.213	0.465	10	30		ACEERN
C=CCONC[C@@H](O)C1CC1	819353376	583012192	/nfs/dbraw/zinc/01/21/92/583012192.db2.gz	BZWZPAWIJLETDJ-MRVPVSSYSA-N	0	0	157.213	0.465	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)C#CC	819604984	583012467	/nfs/dbraw/zinc/01/24/67/583012467.db2.gz	USLRVUKLYVREJJ-UWVGGRQHSA-N	0	0	193.246	0.717	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC12CC2	819627261	583012503	/nfs/dbraw/zinc/01/25/03/583012503.db2.gz	RVLJHLVTEUWDKG-SSDOTTSWSA-N	0	0	149.193	0.678	10	30		ACEERN
C#CCN(C)C(=O)/C=C/[C@@H]1CCCO1	819508345	583012516	/nfs/dbraw/zinc/01/25/16/583012516.db2.gz	CBIFOMAUKVXTSF-FGEFZZPRSA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCN(C)C(=O)/C=C/[C@H]1CCCO1	819508348	583012584	/nfs/dbraw/zinc/01/25/84/583012584.db2.gz	CBIFOMAUKVXTSF-VQCYPWCPSA-N	0	0	193.246	0.813	10	30		ACEERN
C=CCONC(=O)/C=C\[C@H]1CCCO1	819560576	583012620	/nfs/dbraw/zinc/01/26/20/583012620.db2.gz	YAPGSBXTZFELIQ-SSJHQANKSA-N	0	0	197.234	0.955	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C\[C@H]1CCCO1	819512776	583012641	/nfs/dbraw/zinc/01/26/41/583012641.db2.gz	VZHCQWHXIVAJFD-CGECUYNFSA-N	0	0	194.234	0.750	10	30		ACEERN
N#CCCNC(=O)/C=C\[C@@H]1CCCO1	819517302	583012651	/nfs/dbraw/zinc/01/26/51/583012651.db2.gz	RYONIMDYQOMYOH-WBSSQXGSSA-N	0	0	194.234	0.751	10	30		ACEERN
C=C(CO)C(=O)N1CC(CCOC)C1	819572411	583012727	/nfs/dbraw/zinc/01/27/27/583012727.db2.gz	ZDAPOHYEPLAILY-UHFFFAOYSA-N	0	0	199.250	0.030	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C/[C@H]1CCCO1	819512778	583012741	/nfs/dbraw/zinc/01/27/41/583012741.db2.gz	VZHCQWHXIVAJFD-HYNBTVFTSA-N	0	0	194.234	0.750	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H]1CC12CC2	819627054	583012755	/nfs/dbraw/zinc/01/27/55/583012755.db2.gz	NCPCTOGQYCCSDL-DTWKUNHWSA-N	0	0	193.246	0.693	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C\[C@@H]1CCCO1	819512779	583012784	/nfs/dbraw/zinc/01/27/84/583012784.db2.gz	VZHCQWHXIVAJFD-NSVKDGAOSA-N	0	0	194.234	0.750	10	30		ACEERN
C#CCN(C)C(=O)/C=C\[C@H]1CCCO1	819508347	583012843	/nfs/dbraw/zinc/01/28/43/583012843.db2.gz	CBIFOMAUKVXTSF-JYESYGNLSA-N	0	0	193.246	0.813	10	30		ACEERN
C=CCONC(=O)/C=C\[C@@H]1CCCO1	819560577	583012846	/nfs/dbraw/zinc/01/28/46/583012846.db2.gz	YAPGSBXTZFELIQ-UDIARPCQSA-N	0	0	197.234	0.955	10	30		ACEERN
C=CCONC(=O)/C=C/[C@@H]1CCCO1	819560575	583012893	/nfs/dbraw/zinc/01/28/93/583012893.db2.gz	YAPGSBXTZFELIQ-CYNONHLPSA-N	0	0	197.234	0.955	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)OC	819607288	583012899	/nfs/dbraw/zinc/01/28/99/583012899.db2.gz	KCJCFMOZDVCGGD-YUMQZZPRSA-N	0	0	185.223	0.934	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C/[C@@H]1CCCO1	819512777	583012916	/nfs/dbraw/zinc/01/29/16/583012916.db2.gz	VZHCQWHXIVAJFD-HXQNXIEXSA-N	0	0	194.234	0.750	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCO[C@H]1C=C	819607741	583012964	/nfs/dbraw/zinc/01/29/64/583012964.db2.gz	UMFZCYNMVGYKSB-IUCAKERBSA-N	0	0	179.219	0.327	10	30		ACEERN
N#CCCNC(=O)/C=C/[C@@H]1CCCO1	819517301	583012967	/nfs/dbraw/zinc/01/29/67/583012967.db2.gz	RYONIMDYQOMYOH-MOVJSRMASA-N	0	0	194.234	0.751	10	30		ACEERN
N#CCCNC(=O)/C=C/[C@H]1CCCO1	819517303	583012978	/nfs/dbraw/zinc/01/29/78/583012978.db2.gz	RYONIMDYQOMYOH-XNPJLODASA-N	0	0	194.234	0.751	10	30		ACEERN
N#CCCNC(=O)/C=C\[C@H]1CCCO1	819517304	583012999	/nfs/dbraw/zinc/01/29/99/583012999.db2.gz	RYONIMDYQOMYOH-XRVBUDJMSA-N	0	0	194.234	0.751	10	30		ACEERN
C=CCONC(=O)/C=C/[C@H]1CCCO1	819560578	583013017	/nfs/dbraw/zinc/01/30/17/583013017.db2.gz	YAPGSBXTZFELIQ-VUHVRTRXSA-N	0	0	197.234	0.955	10	30		ACEERN
CC#CC(=O)N[C@H]1CC12CC2	819627262	583013074	/nfs/dbraw/zinc/01/30/74/583013074.db2.gz	RVLJHLVTEUWDKG-ZETCQYMHSA-N	0	0	149.193	0.678	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H]1CC12CC2	819627056	583013151	/nfs/dbraw/zinc/01/31/51/583013151.db2.gz	NCPCTOGQYCCSDL-RKDXNWHRSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CCN(C)C(=O)/C=C\[C@@H]1CCCO1	819508346	583013171	/nfs/dbraw/zinc/01/31/71/583013171.db2.gz	CBIFOMAUKVXTSF-GFVADAIESA-N	0	0	193.246	0.813	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@H]1CC12CC2	819627055	583013174	/nfs/dbraw/zinc/01/31/74/583013174.db2.gz	NCPCTOGQYCCSDL-IUCAKERBSA-N	0	0	193.246	0.693	10	30		ACEERN
CC#CC(=O)N1CC(CCOC)C1	819571927	583013199	/nfs/dbraw/zinc/01/31/99/583013199.db2.gz	SLEXKZSIAUUSAD-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CCOCCC(=O)N[C@@H]1CC12CC2	819626945	583013524	/nfs/dbraw/zinc/01/35/24/583013524.db2.gz	KEJBNWLIMLYLSL-SECBINFHSA-N	0	0	193.246	0.695	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC12CC2	819627204	583013567	/nfs/dbraw/zinc/01/35/67/583013567.db2.gz	PZWYWXPQMZSSGT-ZCFIWIBFSA-N	0	0	168.196	0.287	10	30		ACEERN
CON=CC(=O)N[C@H]1CC12CC2	819627203	583013796	/nfs/dbraw/zinc/01/37/96/583013796.db2.gz	PZWYWXPQMZSSGT-LURJTMIESA-N	0	0	168.196	0.287	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CC12CC2	819627306	583013808	/nfs/dbraw/zinc/01/38/08/583013808.db2.gz	SZRHTWHPJFTWOP-ZETCQYMHSA-N	0	0	167.208	0.204	10	30		ACEERN
C#CCOCCC(=O)N[C@H]1CC12CC2	819626946	583013867	/nfs/dbraw/zinc/01/38/67/583013867.db2.gz	KEJBNWLIMLYLSL-VIFPVBQESA-N	0	0	193.246	0.695	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC12CC2	819627305	583013977	/nfs/dbraw/zinc/01/39/77/583013977.db2.gz	SZRHTWHPJFTWOP-SSDOTTSWSA-N	0	0	167.208	0.204	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@H]1CC12CC2	819627053	583014032	/nfs/dbraw/zinc/01/40/32/583014032.db2.gz	NCPCTOGQYCCSDL-BDAKNGLRSA-N	0	0	193.246	0.693	10	30		ACEERN
O=C(C#CC1CC1)N[C@@H]1CCOC1	819740710	583014279	/nfs/dbraw/zinc/01/42/79/583014279.db2.gz	DKIOVAAGDPIHHX-SECBINFHSA-N	0	0	179.219	0.305	10	30		ACEERN
N#CC1(CC(=O)N[C@@H]2CC[C@H]2O)CC1	819685283	583014303	/nfs/dbraw/zinc/01/43/03/583014303.db2.gz	POQSSHUJFGQRCJ-HTQZYQBOSA-N	0	0	194.234	0.320	10	30		ACEERN
CC(C)(C)/C=C\C(=O)NCC#CCO	819692155	583014438	/nfs/dbraw/zinc/01/44/38/583014438.db2.gz	IKUBOHXIQPLVNE-SREVYHEPSA-N	0	0	195.262	0.701	10	30		ACEERN
O=C(/C=C/C1CC1)NCC#CCO	819692049	583014470	/nfs/dbraw/zinc/01/44/70/583014470.db2.gz	CSQGWOSJQFARRN-AATRIKPKSA-N	0	0	179.219	0.065	10	30		ACEERN
CC(C)(C)/C=C/C(=O)NCC#CCO	819692156	583014482	/nfs/dbraw/zinc/01/44/82/583014482.db2.gz	IKUBOHXIQPLVNE-VOTSOKGWSA-N	0	0	195.262	0.701	10	30		ACEERN
O=C(/C=C\C1CC1)NCC#CCO	819692050	583014556	/nfs/dbraw/zinc/01/45/56/583014556.db2.gz	CSQGWOSJQFARRN-WAYWQWQTSA-N	0	0	179.219	0.065	10	30		ACEERN
CS[C@@H]1CCC1=NN[C@H](C)CO	819808108	583014859	/nfs/dbraw/zinc/01/48/59/583014859.db2.gz	KEJDHDRVVSJUKM-HTRCEHHLSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@@H]1CCC1=NN[C@@H](C)CO	819808110	583014989	/nfs/dbraw/zinc/01/49/89/583014989.db2.gz	KEJDHDRVVSJUKM-POYBYMJQSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@H]1CCC1=NN[C@H](C)CO	819808112	583015028	/nfs/dbraw/zinc/01/50/28/583015028.db2.gz	KEJDHDRVVSJUKM-SVRRBLITSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@H]1CCC1=NNCCCO	819808509	583015062	/nfs/dbraw/zinc/01/50/62/583015062.db2.gz	WZRZJGIDERGNSH-QMMMGPOBSA-N	0	0	188.296	0.840	10	30		ACEERN
CS[C@H]1CCC1=NN[C@@H](C)CO	819808113	583015218	/nfs/dbraw/zinc/01/52/18/583015218.db2.gz	KEJDHDRVVSJUKM-XPUUQOCRSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@@H]1CCC1=NNCCCO	819808508	583015400	/nfs/dbraw/zinc/01/54/00/583015400.db2.gz	WZRZJGIDERGNSH-MRVPVSSYSA-N	0	0	188.296	0.840	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	819797502	583015404	/nfs/dbraw/zinc/01/54/04/583015404.db2.gz	DJHJYFXTVFSTIP-AYMMMOKOSA-N	0	0	163.220	0.924	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	819797606	583015415	/nfs/dbraw/zinc/01/54/15/583015415.db2.gz	GFDDCCDXGMPRMT-AYMMMOKOSA-N	0	0	181.235	0.450	10	30		ACEERN
CON=C1CC(CC(=O)OC)C1	819805798	583015483	/nfs/dbraw/zinc/01/54/83/583015483.db2.gz	BTTZIDDQPQUGKX-UHFFFAOYSA-N	0	0	171.196	0.962	10	30		ACEERN
CON=CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	819797953	583015491	/nfs/dbraw/zinc/01/54/91/583015491.db2.gz	JBQISCLPIPQSIA-RNLVFQAGSA-N	0	0	182.223	0.533	10	30		ACEERN
CC#CC(=O)N1CC(C)(C(=O)OC)C1	819759961	583015507	/nfs/dbraw/zinc/01/55/07/583015507.db2.gz	GDHWQTXGNDQSPA-UHFFFAOYSA-N	0	0	195.218	0.031	10	30		ACEERN
COCCON=Cc1ccncc1N	819808783	583015530	/nfs/dbraw/zinc/01/55/30/583015530.db2.gz	UGCLVGMWCRWKHE-UHFFFAOYSA-N	0	0	195.222	0.661	10	30		ACEERN
CS[C@H]1CCC1=NNC[C@H](C)O	819813520	583015742	/nfs/dbraw/zinc/01/57/42/583015742.db2.gz	PLZRMYBMQFKEQP-XPUUQOCRSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@@H]1CCC1N=NCCO	819813412	583015751	/nfs/dbraw/zinc/01/57/51/583015751.db2.gz	NULUKJBPJNZYLJ-SSDOTTSWSA-N	0	0	174.269	0.450	10	30		ACEERN
CS[C@H]1CCC1N=NC1=NCCN1	819813685	583015774	/nfs/dbraw/zinc/01/57/74/583015774.db2.gz	QSICJVPRNBTHSE-ZETCQYMHSA-N	0	0	198.295	0.417	10	30		ACEERN
C#CCOC(=O)/C=C\[C@@H]1CCCO1	819952730	583015782	/nfs/dbraw/zinc/01/57/82/583015782.db2.gz	FLPOEHWJRBWAKR-UDIARPCQSA-N	0	0	180.203	0.898	10	30		ACEERN
CS[C@H]1CCC1=NNC[C@@H](C)O	819813516	583016031	/nfs/dbraw/zinc/01/60/31/583016031.db2.gz	PLZRMYBMQFKEQP-SVRRBLITSA-N	0	0	188.296	0.838	10	30		ACEERN
C#CCOC(=O)/C=C\[C@H]1CCCO1	819952728	583016039	/nfs/dbraw/zinc/01/60/39/583016039.db2.gz	FLPOEHWJRBWAKR-SSJHQANKSA-N	0	0	180.203	0.898	10	30		ACEERN
CS[C@@H]1CCC1=NNC[C@@H](C)O	819813509	583016044	/nfs/dbraw/zinc/01/60/44/583016044.db2.gz	PLZRMYBMQFKEQP-HTRCEHHLSA-N	0	0	188.296	0.838	10	30		ACEERN
C#CCOC(=O)/C=C/[C@@H]1CCCO1	819952726	583016091	/nfs/dbraw/zinc/01/60/91/583016091.db2.gz	FLPOEHWJRBWAKR-CYNONHLPSA-N	0	0	180.203	0.898	10	30		ACEERN
CS[C@@H]1CCC1N=NC1=NCCN1	819813681	583016239	/nfs/dbraw/zinc/01/62/39/583016239.db2.gz	QSICJVPRNBTHSE-SSDOTTSWSA-N	0	0	198.295	0.417	10	30		ACEERN
C=CCC1(C(=O)NO)CCOCC1	819842291	583016287	/nfs/dbraw/zinc/01/62/87/583016287.db2.gz	MOTKSYPCCMWQBZ-UHFFFAOYSA-N	0	0	185.223	0.865	10	30		ACEERN
CS[C@@H]1CCC1=NNC[C@H](C)O	819813513	583016338	/nfs/dbraw/zinc/01/63/38/583016338.db2.gz	PLZRMYBMQFKEQP-POYBYMJQSA-N	0	0	188.296	0.838	10	30		ACEERN
CS[C@H]1CCC1=NOCC(N)=O	819811796	583016373	/nfs/dbraw/zinc/01/63/73/583016373.db2.gz	BYPJHBLTQLTDMG-LURJTMIESA-N	0	0	188.252	0.370	10	30		ACEERN
C#CCOC(=O)/C=C/[C@H]1CCCO1	819952731	583016469	/nfs/dbraw/zinc/01/64/69/583016469.db2.gz	FLPOEHWJRBWAKR-VUHVRTRXSA-N	0	0	180.203	0.898	10	30		ACEERN
CS[C@@H]1CCC1=NOCC(N)=O	819811797	583016485	/nfs/dbraw/zinc/01/64/85/583016485.db2.gz	BYPJHBLTQLTDMG-ZCFIWIBFSA-N	0	0	188.252	0.370	10	30		ACEERN
CS[C@H]1CCC1N=NCCO	819813414	583016510	/nfs/dbraw/zinc/01/65/10/583016510.db2.gz	NULUKJBPJNZYLJ-ZETCQYMHSA-N	0	0	174.269	0.450	10	30		ACEERN
C#CC[C@H](CO)NC(=O)/C=C/C1CC1	820065190	583016802	/nfs/dbraw/zinc/01/68/02/583016802.db2.gz	VIRKDEZVUYJDRT-VQCYPWCPSA-N	0	0	193.246	0.453	10	30		ACEERN
C#CCCNC(=O)[C@H](O)C(C)(C)CC	819981592	583016842	/nfs/dbraw/zinc/01/68/42/583016842.db2.gz	DOQPENAMGZHFJP-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)C(C)(C)CC	819981590	583016845	/nfs/dbraw/zinc/01/68/45/583016845.db2.gz	DOQPENAMGZHFJP-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CC[C@H](CO)NC(=O)/C=C\C1CC1	820065189	583016869	/nfs/dbraw/zinc/01/68/69/583016869.db2.gz	VIRKDEZVUYJDRT-JYESYGNLSA-N	0	0	193.246	0.453	10	30		ACEERN
C#CCCNC(=O)c1coc(CO)c1	819986658	583016964	/nfs/dbraw/zinc/01/69/64/583016964.db2.gz	DUEWIOCHHKBDHM-UHFFFAOYSA-N	0	0	193.202	0.525	10	30		ACEERN
O=C(NCC#CCO)C(F)=C1CCC1	820085557	583017227	/nfs/dbraw/zinc/01/72/27/583017227.db2.gz	RAOTYOGRLWAFRZ-UHFFFAOYSA-N	0	0	197.209	0.506	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)/C=C/C1CC1	820065187	583017296	/nfs/dbraw/zinc/01/72/96/583017296.db2.gz	VIRKDEZVUYJDRT-FGEFZZPRSA-N	0	0	193.246	0.453	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)/C=C\C1CC1	820065188	583017312	/nfs/dbraw/zinc/01/73/12/583017312.db2.gz	VIRKDEZVUYJDRT-GFVADAIESA-N	0	0	193.246	0.453	10	30		ACEERN
CC(C)=CC(=O)N[C@H]1CCN(O)C1=O	820185002	583017999	/nfs/dbraw/zinc/01/79/99/583017999.db2.gz	HAWNTCPBOZNHPC-ZETCQYMHSA-N	0	0	198.222	0.059	10	30		ACEERN
CC(C)=CC(=O)N[C@@H]1CCN(O)C1=O	820185001	583018225	/nfs/dbraw/zinc/01/82/25/583018225.db2.gz	HAWNTCPBOZNHPC-SSDOTTSWSA-N	0	0	198.222	0.059	10	30		ACEERN
C#CCNC(=O)NCC1=CCOCC1	820208659	583018724	/nfs/dbraw/zinc/01/87/24/583018724.db2.gz	RUFFDNKRFKTBKU-UHFFFAOYSA-N	0	0	194.234	0.266	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)CCF	820399976	583019647	/nfs/dbraw/zinc/01/96/47/583019647.db2.gz	KIOSIXFBBMVYGO-SSDOTTSWSA-N	0	0	172.203	0.619	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC(C)(CO)C1	820400533	583019757	/nfs/dbraw/zinc/01/97/57/583019757.db2.gz	PICRHUJCWCJWQG-QMMMGPOBSA-N	0	0	196.250	0.032	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC(C)(CO)C1	820400532	583019856	/nfs/dbraw/zinc/01/98/56/583019856.db2.gz	PICRHUJCWCJWQG-MRVPVSSYSA-N	0	0	196.250	0.032	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H]1CCC[C@H]1O	820398983	583019858	/nfs/dbraw/zinc/01/98/58/583019858.db2.gz	AUJIVVBHESUSEQ-IWSPIJDZSA-N	0	0	196.250	0.221	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H]1CCC[C@H]1O	820398982	583019867	/nfs/dbraw/zinc/01/98/67/583019867.db2.gz	AUJIVVBHESUSEQ-DJLDLDEBSA-N	0	0	196.250	0.221	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)[C@H](C)C#C	820411161	583019933	/nfs/dbraw/zinc/01/99/33/583019933.db2.gz	DJURTQKXWYQTJL-RKDXNWHRSA-N	0	0	178.235	0.671	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)CCF	820399977	583019975	/nfs/dbraw/zinc/01/99/75/583019975.db2.gz	KIOSIXFBBMVYGO-ZETCQYMHSA-N	0	0	172.203	0.619	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC(C)(F)C1	820413241	583020600	/nfs/dbraw/zinc/02/06/00/583020600.db2.gz	WLIJLIMBJHIWAI-SSDOTTSWSA-N	0	0	184.214	0.762	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)[C@@H](C)C#C	820411160	583020620	/nfs/dbraw/zinc/02/06/20/583020620.db2.gz	DJURTQKXWYQTJL-IUCAKERBSA-N	0	0	178.235	0.671	10	30		ACEERN
C#C[C@H](C)NC(=O)NCC[C@@H](C)O	820412401	583020633	/nfs/dbraw/zinc/02/06/33/583020633.db2.gz	MLDITBKQEIRYEJ-JGVFFNPUSA-N	0	0	184.239	0.078	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC(C)(F)C1	820413242	583020646	/nfs/dbraw/zinc/02/06/46/583020646.db2.gz	WLIJLIMBJHIWAI-ZETCQYMHSA-N	0	0	184.214	0.762	10	30		ACEERN
C#C[C@@H](C)NC(=O)NCC[C@@H](C)O	820412400	583020679	/nfs/dbraw/zinc/02/06/79/583020679.db2.gz	MLDITBKQEIRYEJ-HTQZYQBOSA-N	0	0	184.239	0.078	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)CCCCO	820411023	583020691	/nfs/dbraw/zinc/02/06/91/583020691.db2.gz	BLJHHLFKZCAWBK-VIFPVBQESA-N	0	0	198.266	0.422	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CCCO1	820413034	583020718	/nfs/dbraw/zinc/02/07/18/583020718.db2.gz	SPAMKYFMAXJDMT-SSDOTTSWSA-N	0	0	168.196	0.355	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)[C@H](C)C#C	820411159	583020782	/nfs/dbraw/zinc/02/07/82/583020782.db2.gz	DJURTQKXWYQTJL-DTWKUNHWSA-N	0	0	178.235	0.671	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)OCC	820411155	583020799	/nfs/dbraw/zinc/02/07/99/583020799.db2.gz	DIBJRMQOLARNJF-SSDOTTSWSA-N	0	0	170.212	0.601	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)N[C@H](C)C#C	820411158	583020860	/nfs/dbraw/zinc/02/08/60/583020860.db2.gz	DJURTQKXWYQTJL-BDAKNGLRSA-N	0	0	178.235	0.671	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)[C@@H](C)CO	820413367	583020934	/nfs/dbraw/zinc/02/09/34/583020934.db2.gz	YWSVJUZAVLPUJD-YUMQZZPRSA-N	0	0	184.239	0.030	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)[C@@H](C)CO	820413366	583020955	/nfs/dbraw/zinc/02/09/55/583020955.db2.gz	YWSVJUZAVLPUJD-SFYZADRCSA-N	0	0	184.239	0.030	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)CCCCO	820411020	583021017	/nfs/dbraw/zinc/02/10/17/583021017.db2.gz	BLJHHLFKZCAWBK-SECBINFHSA-N	0	0	198.266	0.422	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CCCO1	820413035	583021041	/nfs/dbraw/zinc/02/10/41/583021041.db2.gz	SPAMKYFMAXJDMT-ZETCQYMHSA-N	0	0	168.196	0.355	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)OCC	820411156	583021075	/nfs/dbraw/zinc/02/10/75/583021075.db2.gz	DIBJRMQOLARNJF-ZETCQYMHSA-N	0	0	170.212	0.601	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@@H](O)C(C)C	820429593	583021465	/nfs/dbraw/zinc/02/14/65/583021465.db2.gz	XNSMRPXKMYZWEI-DTWKUNHWSA-N	0	0	198.266	0.324	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC[C@H](O)C(C)C	820429591	583021485	/nfs/dbraw/zinc/02/14/85/583021485.db2.gz	XNSMRPXKMYZWEI-BDAKNGLRSA-N	0	0	198.266	0.324	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)[C@H]1CCOC1	820435136	583021557	/nfs/dbraw/zinc/02/15/57/583021557.db2.gz	FKZTZACVOXUALV-IUCAKERBSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@H](C)NC(=O)N(C)[C@@H]1CCOC1	820435135	583021559	/nfs/dbraw/zinc/02/15/59/583021559.db2.gz	FKZTZACVOXUALV-DTWKUNHWSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)[C@@H]1CCOC1	820435137	583021643	/nfs/dbraw/zinc/02/16/43/583021643.db2.gz	FKZTZACVOXUALV-RKDXNWHRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@H](O)C(C)C	820429594	583021670	/nfs/dbraw/zinc/02/16/70/583021670.db2.gz	XNSMRPXKMYZWEI-IUCAKERBSA-N	0	0	198.266	0.324	10	30		ACEERN
C#C[C@@H](C)NC(=O)N(C)[C@H]1CCOC1	820435134	583021676	/nfs/dbraw/zinc/02/16/76/583021676.db2.gz	FKZTZACVOXUALV-BDAKNGLRSA-N	0	0	196.250	0.438	10	30		ACEERN
C#CCN(CC)C(=O)N[C@H](C)C#C	820439717	583021707	/nfs/dbraw/zinc/02/17/07/583021707.db2.gz	CFCSFDYQDQOCMM-SECBINFHSA-N	0	0	178.235	0.673	10	30		ACEERN
C#CCN(CC)C(=O)N[C@@H](C)C#C	820439718	583021772	/nfs/dbraw/zinc/02/17/72/583021772.db2.gz	CFCSFDYQDQOCMM-VIFPVBQESA-N	0	0	178.235	0.673	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N1CC(C#N)C1	820515038	583021780	/nfs/dbraw/zinc/02/17/80/583021780.db2.gz	HUMSPGCCTQZURM-HTQZYQBOSA-N	0	0	180.207	0.003	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC[C@@H](O)C(C)C	820429595	583021850	/nfs/dbraw/zinc/02/18/50/583021850.db2.gz	XNSMRPXKMYZWEI-RKDXNWHRSA-N	0	0	198.266	0.324	10	30		ACEERN
CON(C)C(=O)[C@H](C)CC#N	820501020	583022413	/nfs/dbraw/zinc/02/24/13/583022413.db2.gz	SHBGBAXKSGZYHQ-ZCFIWIBFSA-N	0	0	156.185	0.556	10	30		ACEERN
CCONC(=O)[C@H](C)CC#N	820517830	583022622	/nfs/dbraw/zinc/02/26/22/583022622.db2.gz	LRTZKQBPYASRNS-ZCFIWIBFSA-N	0	0	156.185	0.604	10	30		ACEERN
CON(C)C(=O)[C@@H](C)CC#N	820501013	583022638	/nfs/dbraw/zinc/02/26/38/583022638.db2.gz	SHBGBAXKSGZYHQ-LURJTMIESA-N	0	0	156.185	0.556	10	30		ACEERN
CCONC(=O)C#CC(C)C	820517192	583022680	/nfs/dbraw/zinc/02/26/80/583022680.db2.gz	BHJKQULBMUPHJA-UHFFFAOYSA-N	0	0	155.197	0.714	10	30		ACEERN
CCONC(=O)[C@@H](C)CC#N	820517829	583022794	/nfs/dbraw/zinc/02/27/94/583022794.db2.gz	LRTZKQBPYASRNS-LURJTMIESA-N	0	0	156.185	0.604	10	30		ACEERN
CN(CCC#N)c1cnc(CO)cn1	820599730	583023728	/nfs/dbraw/zinc/02/37/28/583023728.db2.gz	YVTKVSZDHRFSSF-UHFFFAOYSA-N	0	0	192.222	0.319	10	30		ACEERN
N#Cc1nccc(N2CCCO2)n1	820686260	583024128	/nfs/dbraw/zinc/02/41/28/583024128.db2.gz	JRRXEAWINBGERL-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
CC#CCN(C)C(=O)CC1(C)COC1	820820274	583024947	/nfs/dbraw/zinc/02/49/47/583024947.db2.gz	RTWHPNXGPRDVEV-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CONC(=O)C#CC(C)C	820844186	583024981	/nfs/dbraw/zinc/02/49/81/583024981.db2.gz	BLHFMCXYFXEFNI-UHFFFAOYSA-N	0	0	141.170	0.323	10	30		ACEERN
CONC(=O)[C@@H](C)CC#N	820844207	583025137	/nfs/dbraw/zinc/02/51/37/583025137.db2.gz	BTNAGDQDJGXFNA-YFKPBYRVSA-N	0	0	142.158	0.214	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1C[C@H]1OC	820819460	583025167	/nfs/dbraw/zinc/02/51/67/583025167.db2.gz	LQXFLRMNRDZDAU-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@]1(C)CCC(=O)N1	820770656	583025213	/nfs/dbraw/zinc/02/52/13/583025213.db2.gz	YQDCTONEYXEFDA-XCBNKYQSSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@]1(C)CCC(=O)N1	820770657	583025289	/nfs/dbraw/zinc/02/52/89/583025289.db2.gz	YQDCTONEYXEFDA-XVKPBYJWSA-N	0	0	196.250	0.346	10	30		ACEERN
C#CCN(C)C(=O)NCCC=C	820760182	583025361	/nfs/dbraw/zinc/02/53/61/583025361.db2.gz	CIUABSKFNHOJSN-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
CONC(=O)[C@H](C)CC#N	820844201	583025374	/nfs/dbraw/zinc/02/53/74/583025374.db2.gz	BTNAGDQDJGXFNA-RXMQYKEDSA-N	0	0	142.158	0.214	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)[C@@H]1C[C@H]1OC	821004600	583026276	/nfs/dbraw/zinc/02/62/76/583026276.db2.gz	PSCDXOBXCAZUPO-KKZNHRDASA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN1CCCc2n[nH]cc21	821269592	583026601	/nfs/dbraw/zinc/02/66/01/583026601.db2.gz	FNGGLRQDMNTCMI-UHFFFAOYSA-N	0	0	161.208	0.796	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@]12CCC[C@@H]1C2	821299806	583027766	/nfs/dbraw/zinc/02/77/66/583027766.db2.gz	RONVCVOWMRSKRA-WCABBAIRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@H](C=C)CC	821298975	583027918	/nfs/dbraw/zinc/02/79/18/583027918.db2.gz	KJAMNZWIOUKQHX-ZJUUUORDSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@]1(C)C=CCC1	821299631	583027932	/nfs/dbraw/zinc/02/79/32/583027932.db2.gz	QSHRPYOBJMTUCH-MWLCHTKSSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@@H](C=C)CC	821298974	583027940	/nfs/dbraw/zinc/02/79/40/583027940.db2.gz	KJAMNZWIOUKQHX-VHSXEESVSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC1(C)CC1	821289378	583028017	/nfs/dbraw/zinc/02/80/17/583028017.db2.gz	UUFJEFKDSDVCMF-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC1(C)CC1	821289377	583028062	/nfs/dbraw/zinc/02/80/62/583028062.db2.gz	UUFJEFKDSDVCMF-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(C)CC=CC1	821298941	583028108	/nfs/dbraw/zinc/02/81/08/583028108.db2.gz	KAGBUSQRQLZDGK-VIFPVBQESA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@]1(C)C=CCC1	821299630	583028111	/nfs/dbraw/zinc/02/81/11/583028111.db2.gz	QSHRPYOBJMTUCH-KOLCDFICSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@]1(C)C=CCC1	821299629	583028126	/nfs/dbraw/zinc/02/81/26/583028126.db2.gz	QSHRPYOBJMTUCH-GXSJLCMTSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@@H](C=C)CC	821298973	583028131	/nfs/dbraw/zinc/02/81/31/583028131.db2.gz	KJAMNZWIOUKQHX-UWVGGRQHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@]1(C)C=CCC1	821299632	583028234	/nfs/dbraw/zinc/02/82/34/583028234.db2.gz	QSHRPYOBJMTUCH-ONGXEEELSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(C)CC=CC1	821298936	583028317	/nfs/dbraw/zinc/02/83/17/583028317.db2.gz	KAGBUSQRQLZDGK-SECBINFHSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@H](C=C)CC	821298972	583028365	/nfs/dbraw/zinc/02/83/65/583028365.db2.gz	KJAMNZWIOUKQHX-NXEZZACHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#CCN(CC#C)C[C@H]1CCC(=O)O1	821379194	583028726	/nfs/dbraw/zinc/02/87/26/583028726.db2.gz	BZPHHQPEOKPQGM-SNVBAGLBSA-N	0	0	191.230	0.260	10	30		ACEERN
C#CCN(CC#C)C[C@@H]1CCC(=O)O1	821379193	583029017	/nfs/dbraw/zinc/02/90/17/583029017.db2.gz	BZPHHQPEOKPQGM-JTQLQIEISA-N	0	0	191.230	0.260	10	30		ACEERN
N#CCN(C[C@H]1CCC(=O)O1)C1CC1	821367767	583029088	/nfs/dbraw/zinc/02/90/88/583029088.db2.gz	GFZVAEOSLRTBCS-SECBINFHSA-N	0	0	194.234	0.680	10	30		ACEERN
CN(CC#N)C[C@H]1CCC(=O)O1	821367822	583029147	/nfs/dbraw/zinc/02/91/47/583029147.db2.gz	GRWWBVAKXXMFNJ-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
CN(CC#N)C[C@@H]1CCC(=O)O1	821367826	583029476	/nfs/dbraw/zinc/02/94/76/583029476.db2.gz	GRWWBVAKXXMFNJ-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
N#CCN(C[C@@H]1CCC(=O)O1)C1CC1	821367768	583029604	/nfs/dbraw/zinc/02/96/04/583029604.db2.gz	GFZVAEOSLRTBCS-VIFPVBQESA-N	0	0	194.234	0.680	10	30		ACEERN
N#CCOC(=O)/C=C/[C@@H]1CCCO1	821409751	583030264	/nfs/dbraw/zinc/03/02/64/583030264.db2.gz	KLGLRTULGQCZOT-RTMURIBGSA-N	0	0	181.191	0.788	10	30		ACEERN
N#CCOC(=O)/C=C\[C@H]1CCCO1	821409752	583030526	/nfs/dbraw/zinc/03/05/26/583030526.db2.gz	KLGLRTULGQCZOT-TUUFMJSCSA-N	0	0	181.191	0.788	10	30		ACEERN
N#CCOC(=O)/C=C\[C@@H]1CCCO1	821409753	583030562	/nfs/dbraw/zinc/03/05/62/583030562.db2.gz	KLGLRTULGQCZOT-VEMNSZJBSA-N	0	0	181.191	0.788	10	30		ACEERN
N#CCOC(=O)/C=C/[C@H]1CCCO1	821409750	583030600	/nfs/dbraw/zinc/03/06/00/583030600.db2.gz	KLGLRTULGQCZOT-MPJRPATESA-N	0	0	181.191	0.788	10	30		ACEERN
C#CCCCOC(=O)c1cncn1C	821621224	583030676	/nfs/dbraw/zinc/03/06/76/583030676.db2.gz	KTOCJNCIDBTNDI-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CCC(=O)N1C	821624253	583030765	/nfs/dbraw/zinc/03/07/65/583030765.db2.gz	DCMIXAKHUMFKDV-JGVFFNPUSA-N	0	0	195.218	0.172	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cc1cncnc1	821624765	583030852	/nfs/dbraw/zinc/03/08/52/583030852.db2.gz	WHWFLEFMRBHFIX-MRVPVSSYSA-N	0	0	190.202	0.584	10	30		ACEERN
C[C@@H](CC#N)OC(=O)c1cncn1C	821624745	583030869	/nfs/dbraw/zinc/03/08/69/583030869.db2.gz	VVANJXOBWPDCPV-ZETCQYMHSA-N	0	0	193.206	0.879	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cncn1C	821624603	583030882	/nfs/dbraw/zinc/03/08/82/583030882.db2.gz	PXUXWGSNMOWICW-SSDOTTSWSA-N	0	0	178.191	0.599	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cncn1C	821626111	583030918	/nfs/dbraw/zinc/03/09/18/583030918.db2.gz	DVKMPXWUNGYKOF-SSDOTTSWSA-N	0	0	193.206	0.737	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H]1CCC(=O)N1C	821624252	583030953	/nfs/dbraw/zinc/03/09/53/583030953.db2.gz	DCMIXAKHUMFKDV-HTQZYQBOSA-N	0	0	195.218	0.172	10	30		ACEERN
C=CCOC(=O)c1cncn1C	821621429	583031009	/nfs/dbraw/zinc/03/10/09/583031009.db2.gz	RXIPDPKEDNDFPU-UHFFFAOYSA-N	0	0	166.180	0.763	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C\OCC	821676103	583031241	/nfs/dbraw/zinc/03/12/41/583031241.db2.gz	DKVJMDNTYHZAQR-UITAMQMPSA-N	0	0	192.218	0.522	10	30		ACEERN
C[C@H](CC#N)OC(=O)c1cncn1C	821624744	583031267	/nfs/dbraw/zinc/03/12/67/583031267.db2.gz	VVANJXOBWPDCPV-SSDOTTSWSA-N	0	0	193.206	0.879	10	30		ACEERN
C#CCN(CC#N)C(=O)/C=C/OCC	821676104	583031286	/nfs/dbraw/zinc/03/12/86/583031286.db2.gz	DKVJMDNTYHZAQR-WEVVVXLNSA-N	0	0	192.218	0.522	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cncn1C	821624604	583031310	/nfs/dbraw/zinc/03/13/10/583031310.db2.gz	PXUXWGSNMOWICW-ZETCQYMHSA-N	0	0	178.191	0.599	10	30		ACEERN
C#C[C@H](C)OC(=O)Cc1cncnc1	821624766	583031321	/nfs/dbraw/zinc/03/13/21/583031321.db2.gz	WHWFLEFMRBHFIX-QMMMGPOBSA-N	0	0	190.202	0.584	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cncn1C	821626112	583031330	/nfs/dbraw/zinc/03/13/30/583031330.db2.gz	DVKMPXWUNGYKOF-ZETCQYMHSA-N	0	0	193.206	0.737	10	30		ACEERN
C#CCCOC(=O)c1cncn1C	821621568	583031338	/nfs/dbraw/zinc/03/13/38/583031338.db2.gz	XZVBEQVKODWFEJ-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
C=C[C@@H](CC)CC(=O)N[C@H](C#N)CO	821922029	583032554	/nfs/dbraw/zinc/03/25/54/583032554.db2.gz	NKNRYTLTIALNIJ-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
C=C[C@@H](CC)CC(=O)N[C@@H](C#N)CO	821922030	583032726	/nfs/dbraw/zinc/03/27/26/583032726.db2.gz	NKNRYTLTIALNIJ-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=C[C@H](CC)CC(=O)N[C@@H](C#N)CO	821922028	583032785	/nfs/dbraw/zinc/03/27/85/583032785.db2.gz	NKNRYTLTIALNIJ-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
C#CCN(C(=O)C(OC)OC)C1CC1	821960350	583032793	/nfs/dbraw/zinc/03/27/93/583032793.db2.gz	GYUUHALKBKCABI-UHFFFAOYSA-N	0	0	197.234	0.230	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](O)C(C)(C)CC	822083069	583032873	/nfs/dbraw/zinc/03/28/73/583032873.db2.gz	SAWVVXOBATVHQJ-BDAKNGLRSA-N	0	0	197.278	0.921	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@@]12CCC[C@@H]1C2	821921280	583032915	/nfs/dbraw/zinc/03/29/15/583032915.db2.gz	FEPOKNSTTRUTSS-KHQFGBGNSA-N	0	0	194.234	0.177	10	30		ACEERN
C=C[C@H](CC)CC(=O)N[C@H](C#N)CO	821922031	583032937	/nfs/dbraw/zinc/03/29/37/583032937.db2.gz	NKNRYTLTIALNIJ-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CCONC(=O)[C@H]1CCOC1	821900870	583032944	/nfs/dbraw/zinc/03/29/44/583032944.db2.gz	RAURXIYWIYEIFL-ZETCQYMHSA-N	0	0	171.196	0.257	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)C(C)(C)CC	822083072	583032958	/nfs/dbraw/zinc/03/29/58/583032958.db2.gz	SAWVVXOBATVHQJ-DTWKUNHWSA-N	0	0	197.278	0.921	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)C(C)(C)CC	822083075	583033026	/nfs/dbraw/zinc/03/30/26/583033026.db2.gz	SAWVVXOBATVHQJ-IUCAKERBSA-N	0	0	197.278	0.921	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](O)C(C)(C)CC	822083077	583033037	/nfs/dbraw/zinc/03/30/37/583033037.db2.gz	SAWVVXOBATVHQJ-RKDXNWHRSA-N	0	0	197.278	0.921	10	30		ACEERN
C=CCONC(=O)[C@@H]1CCOC1	821900869	583033048	/nfs/dbraw/zinc/03/30/48/583033048.db2.gz	RAURXIYWIYEIFL-SSDOTTSWSA-N	0	0	171.196	0.257	10	30		ACEERN
C#C[C@H](C)NC(=O)c1coc(CO)c1	822083995	583033058	/nfs/dbraw/zinc/03/30/58/583033058.db2.gz	YWMAZPWBASMBKZ-ZETCQYMHSA-N	0	0	193.202	0.523	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1coc(CO)c1	822083992	583033162	/nfs/dbraw/zinc/03/31/62/583033162.db2.gz	YWMAZPWBASMBKZ-SSDOTTSWSA-N	0	0	193.202	0.523	10	30		ACEERN
C=CCONC(=O)CC1(C)COC1	821891956	583033223	/nfs/dbraw/zinc/03/32/23/583033223.db2.gz	STZSANMFSCGWRF-UHFFFAOYSA-N	0	0	185.223	0.647	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCC=C	822156765	583033578	/nfs/dbraw/zinc/03/35/78/583033578.db2.gz	FYCAVZSAGPGQOX-MRVPVSSYSA-N	0	0	167.208	0.327	10	30		ACEERN
C=CCN(C)C(=O)CN1CCOC1=O	822124541	583033603	/nfs/dbraw/zinc/03/36/03/583033603.db2.gz	GRKXYIQOXAARCU-UHFFFAOYSA-N	0	0	198.222	0.083	10	30		ACEERN
C=CCN(C)C(=O)[C@]1(C)CCC(=O)N1	822124495	583033612	/nfs/dbraw/zinc/03/36/12/583033612.db2.gz	FCGVPMUFNZOVPO-JTQLQIEISA-N	0	0	196.250	0.300	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCC=C	822156767	583034018	/nfs/dbraw/zinc/03/40/18/583034018.db2.gz	FYCAVZSAGPGQOX-QMMMGPOBSA-N	0	0	167.208	0.327	10	30		ACEERN
C=C(C)CNC(=O)[C@]1(C)CCC(=O)N1	822125704	583034027	/nfs/dbraw/zinc/03/40/27/583034027.db2.gz	SZMKANNDSRURKG-JTQLQIEISA-N	0	0	196.250	0.347	10	30		ACEERN
C#CCNC(=O)C(C)(C)C=C	822220712	583034399	/nfs/dbraw/zinc/03/43/99/583034399.db2.gz	DFXUZAQLOJDMGU-UHFFFAOYSA-N	0	0	151.209	0.948	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H]1C(F)(F)F	822220919	583034504	/nfs/dbraw/zinc/03/45/04/583034504.db2.gz	OWYLQFUKIDVYMO-PHDIDXHHSA-N	0	0	191.152	0.934	10	30		ACEERN
C#CCNC(=O)[C@H](CCC)OC	822220652	583034831	/nfs/dbraw/zinc/03/48/31/583034831.db2.gz	AKJRDGIZFFRRMY-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCNC(=O)[C@@H](CCC)OC	822220651	583034922	/nfs/dbraw/zinc/03/49/22/583034922.db2.gz	AKJRDGIZFFRRMY-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)C(C)(C)CC	822371248	583035061	/nfs/dbraw/zinc/03/50/61/583035061.db2.gz	XJVZDENZTQXFJP-VIFPVBQESA-N	0	0	197.278	0.875	10	30		ACEERN
C#CCN(C)C(=O)c1[nH]cnc1C	822369765	583035074	/nfs/dbraw/zinc/03/50/74/583035074.db2.gz	FPMYBVGAMXGNJP-UHFFFAOYSA-N	0	0	177.207	0.423	10	30		ACEERN
C=CC(C)(C)C(=O)NOC	822381504	583035384	/nfs/dbraw/zinc/03/53/84/583035384.db2.gz	AEKCSDZRZSYDBP-UHFFFAOYSA-N	0	0	143.186	0.876	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)C(C)(C)CC	822371247	583035479	/nfs/dbraw/zinc/03/54/79/583035479.db2.gz	XJVZDENZTQXFJP-SECBINFHSA-N	0	0	197.278	0.875	10	30		ACEERN
C#CCN(C)C(=O)c1coc(CO)c1	822370899	583035517	/nfs/dbraw/zinc/03/55/17/583035517.db2.gz	SFJLPVCAPYKGFE-UHFFFAOYSA-N	0	0	193.202	0.477	10	30		ACEERN
C#CCN(CC)C(=O)C[C@H](O)CC	822739232	583036938	/nfs/dbraw/zinc/03/69/38/583036938.db2.gz	RJQWXLBWCUDHCK-SECBINFHSA-N	0	0	183.251	0.629	10	30		ACEERN
C#CCO[C@H](C)C(=O)N(CC)CC#C	822738858	583037209	/nfs/dbraw/zinc/03/72/09/583037209.db2.gz	DXKCYNPYNHMIRZ-SNVBAGLBSA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCN(CC)C(=O)C[C@@H](O)CC	822739233	583037319	/nfs/dbraw/zinc/03/73/19/583037319.db2.gz	RJQWXLBWCUDHCK-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
C#CCN(CC)C(=O)C1CC(C)(O)C1	822739439	583037331	/nfs/dbraw/zinc/03/73/31/583037331.db2.gz	YHILGOBGMPWYJE-UHFFFAOYSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N(CC)CC#C	822738857	583037346	/nfs/dbraw/zinc/03/73/46/583037346.db2.gz	DXKCYNPYNHMIRZ-JTQLQIEISA-N	0	0	193.246	0.506	10	30		ACEERN
C#CCCNC(=O)N[C@H]1CC12CC2	823051704	583038638	/nfs/dbraw/zinc/03/86/38/583038638.db2.gz	KUSJQGYYFSWPIK-QMMMGPOBSA-N	0	0	178.235	0.861	10	30		ACEERN
C#CCO[C@H](C)C(=O)Nc1cnoc1	822929876	583038769	/nfs/dbraw/zinc/03/87/69/583038769.db2.gz	WNEMHMVAHKZZIQ-SSDOTTSWSA-N	0	0	194.190	0.651	10	30		ACEERN
C#CCO[C@@H](C)C(=O)Nc1cnoc1	822929877	583038780	/nfs/dbraw/zinc/03/87/80/583038780.db2.gz	WNEMHMVAHKZZIQ-ZETCQYMHSA-N	0	0	194.190	0.651	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1CC12CC2	823051703	583039040	/nfs/dbraw/zinc/03/90/40/583039040.db2.gz	KUSJQGYYFSWPIK-MRVPVSSYSA-N	0	0	178.235	0.861	10	30		ACEERN
C#CCO[C@H](C)C(=O)N[C@@H]1C[C@H]1C	823051131	583039219	/nfs/dbraw/zinc/03/92/19/583039219.db2.gz	UTVJOZNKOIISKS-IWSPIJDZSA-N	0	0	181.235	0.549	10	30		ACEERN
CC(C)C#CC(=O)NC(C)(C)C(N)=O	823192431	583039552	/nfs/dbraw/zinc/03/95/52/583039552.db2.gz	XTACGXGIBDBBIU-UHFFFAOYSA-N	0	0	196.250	0.026	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](CC)CCC	823316469	583039961	/nfs/dbraw/zinc/03/99/61/583039961.db2.gz	YMOLBAUVFUVITB-ZJUUUORDSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)=C(C)C	823314022	583040049	/nfs/dbraw/zinc/04/00/49/583040049.db2.gz	GLZJDRBQSMOWQR-SNVBAGLBSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](CC)CCC	823316466	583040121	/nfs/dbraw/zinc/04/01/21/583040121.db2.gz	YMOLBAUVFUVITB-NXEZZACHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)=C(C)C	823314020	583040309	/nfs/dbraw/zinc/04/03/09/583040309.db2.gz	GLZJDRBQSMOWQR-JTQLQIEISA-N	0	0	195.262	0.843	10	30		ACEERN
C#CC(C)(C)NC(=O)C[C@H](O)CC	823324733	583040316	/nfs/dbraw/zinc/04/03/16/583040316.db2.gz	OSNBMOZHFBEQBH-MRVPVSSYSA-N	0	0	183.251	0.675	10	30		ACEERN
C#CC(C)(C)NC(=O)C[C@@H](O)CC	823324734	583040454	/nfs/dbraw/zinc/04/04/54/583040454.db2.gz	OSNBMOZHFBEQBH-QMMMGPOBSA-N	0	0	183.251	0.675	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](CC)CCC	823316468	583040497	/nfs/dbraw/zinc/04/04/97/583040497.db2.gz	YMOLBAUVFUVITB-VHSXEESVSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](CC)CCC	823316467	583040499	/nfs/dbraw/zinc/04/04/99/583040499.db2.gz	YMOLBAUVFUVITB-UWVGGRQHSA-N	0	0	197.278	0.923	10	30		ACEERN
C=CCO[N-]C(=O)[C@@H](C)[NH+](C)C	823420986	583040517	/nfs/dbraw/zinc/04/05/17/583040517.db2.gz	HXWYBOCEVDAXAJ-SSDOTTSWSA-N	0	0	172.228	0.170	10	30		ACEERN
C#CC(C)(C)NC(=O)C1CC(C)(O)C1	823324262	583040580	/nfs/dbraw/zinc/04/05/80/583040580.db2.gz	GGHIALVKZHPPEM-UHFFFAOYSA-N	0	0	195.262	0.675	10	30		ACEERN
C#CCCNC(=O)C1CC(C)(O)C1	823326614	583040582	/nfs/dbraw/zinc/04/05/82/583040582.db2.gz	JEEWFINMBKDCOV-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H]1CC12CC2	823481325	583040938	/nfs/dbraw/zinc/04/09/38/583040938.db2.gz	HHGLNXSGZFMHCZ-JGVFFNPUSA-N	0	0	178.235	0.860	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H]1CC12CC2	823481324	583040977	/nfs/dbraw/zinc/04/09/77/583040977.db2.gz	HHGLNXSGZFMHCZ-HTQZYQBOSA-N	0	0	178.235	0.860	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H]1CC12CC2	823481326	583041225	/nfs/dbraw/zinc/04/12/25/583041225.db2.gz	HHGLNXSGZFMHCZ-SFYZADRCSA-N	0	0	178.235	0.860	10	30		ACEERN
C=CCCNC(=O)Nc1cn(C)nn1	823496238	583041314	/nfs/dbraw/zinc/04/13/14/583041314.db2.gz	IPSYOFKHBBTCIH-UHFFFAOYSA-N	0	0	195.226	0.513	10	30		ACEERN
C#CCN1CCN(C(=O)CC)C1	823492678	583041538	/nfs/dbraw/zinc/04/15/38/583041538.db2.gz	SSZIULIOZFJOQK-UHFFFAOYSA-N	0	0	166.224	0.131	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H]1CC12CC2	823481327	583041664	/nfs/dbraw/zinc/04/16/64/583041664.db2.gz	HHGLNXSGZFMHCZ-YUMQZZPRSA-N	0	0	178.235	0.860	10	30		ACEERN
C=CCNC(=O)NOCC(C)(C)O	824123456	583043867	/nfs/dbraw/zinc/04/38/67/583043867.db2.gz	DDMUKIUQGOLCAN-UHFFFAOYSA-N	0	0	188.227	0.174	10	30		ACEERN
CON(C)CCCNC(=O)[C@@H](C)C#N	824536826	583044734	/nfs/dbraw/zinc/04/47/34/583044734.db2.gz	QFQMIHKYVOCJBI-QMMMGPOBSA-N	0	0	199.254	0.146	10	30		ACEERN
C#CCONC(=O)c1[nH]cnc1C	824483615	583044993	/nfs/dbraw/zinc/04/49/93/583044993.db2.gz	FVXALBXRWHTOFS-UHFFFAOYSA-N	0	0	179.179	0.013	10	30		ACEERN
CON(C)CCCNC(=O)[C@H](C)C#N	824536825	583045233	/nfs/dbraw/zinc/04/52/33/583045233.db2.gz	QFQMIHKYVOCJBI-MRVPVSSYSA-N	0	0	199.254	0.146	10	30		ACEERN
C#CCO[N-]C(=O)C1(C[NH+](C)C)CC1	824483658	583045249	/nfs/dbraw/zinc/04/52/49/583045249.db2.gz	HONPHRISQMNHMP-UHFFFAOYSA-N	0	0	196.250	0.009	10	30		ACEERN
C=CCONC(=O)N[C@@H]1CC12CC2	824577796	583045424	/nfs/dbraw/zinc/04/54/24/583045424.db2.gz	GVLNWQJBPPAYNX-SSDOTTSWSA-N	0	0	182.223	0.956	10	30		ACEERN
CC#CC(=O)NCCCN(C)OC	824567699	583045754	/nfs/dbraw/zinc/04/57/54/583045754.db2.gz	QAAZVACODZTCJA-UHFFFAOYSA-N	0	0	184.239	0.009	10	30		ACEERN
C=CCONC(=O)N[C@H]1CC12CC2	824577797	583045770	/nfs/dbraw/zinc/04/57/70/583045770.db2.gz	GVLNWQJBPPAYNX-ZETCQYMHSA-N	0	0	182.223	0.956	10	30		ACEERN
CC(C)C#CC(=O)N1CCCOCC1	824649863	583045847	/nfs/dbraw/zinc/04/58/47/583045847.db2.gz	HXTMXPOAKRLXSU-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC1(NC(N)=O)CCCC1	887339317	583508265	/nfs/dbraw/zinc/50/82/65/583508265.db2.gz	GUDRJOJEJYRGSM-UHFFFAOYSA-N	0	0	152.197	0.601	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2C[C@H]2OC)C1	825129055	583046825	/nfs/dbraw/zinc/04/68/25/583046825.db2.gz	CIZAHRBURJRZQB-HTQZYQBOSA-N	0	0	167.208	0.420	10	30		ACEERN
C=C1CN(C(=O)[C@H]2OCCO[C@H]2C)C1	825129002	583046925	/nfs/dbraw/zinc/04/69/25/583046925.db2.gz	AGSGLKCBMYAGBB-IUCAKERBSA-N	0	0	197.234	0.189	10	30		ACEERN
C#CCONC(=O)CC1(CC)COC1	825138351	583047334	/nfs/dbraw/zinc/04/73/34/583047334.db2.gz	YYZXCAHWKQJOMM-UHFFFAOYSA-N	0	0	197.234	0.484	10	30		ACEERN
C#CCONC(=O)CC1(C)COC1	825137008	583047129	/nfs/dbraw/zinc/04/71/29/583047129.db2.gz	JSYJTBOIWCSODH-UHFFFAOYSA-N	0	0	183.207	0.094	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCC(=O)N2C)C1	825129185	583047244	/nfs/dbraw/zinc/04/72/44/583047244.db2.gz	HNXJLQZPDHAZHA-MRVPVSSYSA-N	0	0	194.234	0.006	10	30		ACEERN
CCN(C(=O)[C@@H]1C[C@H]1OC)[C@@H](C)C#N	825635729	583048568	/nfs/dbraw/zinc/04/85/68/583048568.db2.gz	TWBWTSCQTKSTLK-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCOC2)C1	825129115	583047315	/nfs/dbraw/zinc/04/73/15/583047315.db2.gz	DZQTXAMKQZFRRK-MRVPVSSYSA-N	0	0	167.208	0.421	10	30		ACEERN
C=C1CN(C(=O)CC2(C)COC2)C1	825129172	583047321	/nfs/dbraw/zinc/04/73/21/583047321.db2.gz	GVPIOPCVKOGDAZ-UHFFFAOYSA-N	0	0	181.235	0.811	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCOC2)C1	825129116	583047346	/nfs/dbraw/zinc/04/73/46/583047346.db2.gz	DZQTXAMKQZFRRK-QMMMGPOBSA-N	0	0	167.208	0.421	10	30		ACEERN
CON(C)c1cncc(C#N)n1	825518254	583047722	/nfs/dbraw/zinc/04/77/22/583047722.db2.gz	GXYGGWZKWPHOLJ-UHFFFAOYSA-N	0	0	164.168	0.346	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(OC(C)C)C1	825310648	583047794	/nfs/dbraw/zinc/04/77/94/583047794.db2.gz	MVLDPUKMFKGIAQ-SECBINFHSA-N	0	0	199.250	0.169	10	30		ACEERN
C=CCCCOC(=O)CC(N)=O	840496898	583047965	/nfs/dbraw/zinc/04/79/65/583047965.db2.gz	BQYGRFVKJMRERQ-UHFFFAOYSA-N	0	0	171.196	0.371	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(OC(C)C)C1	825310649	583048134	/nfs/dbraw/zinc/04/81/34/583048134.db2.gz	MVLDPUKMFKGIAQ-VIFPVBQESA-N	0	0	199.250	0.169	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](O)C1CCC1	825400278	583048160	/nfs/dbraw/zinc/04/81/60/583048160.db2.gz	NHWIJFUGYVKMEL-SNVBAGLBSA-N	0	0	195.262	0.629	10	30		ACEERN
C=CCCCCOC(=O)CC(N)=O	840496385	583048192	/nfs/dbraw/zinc/04/81/92/583048192.db2.gz	OZVYQMLFDNOKMW-UHFFFAOYSA-N	0	0	185.223	0.761	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](O)C1CCC1	825400277	583048235	/nfs/dbraw/zinc/04/82/35/583048235.db2.gz	NHWIJFUGYVKMEL-JTQLQIEISA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)N1CC(OC(C)C)C1	825315113	583048217	/nfs/dbraw/zinc/04/82/17/583048217.db2.gz	YIRHWBWJMYKTFX-UHFFFAOYSA-N	0	0	181.235	0.646	10	30		ACEERN
CCN(C(=O)[C@@H]1C[C@H]1OC)[C@H](C)C#N	825635730	583048656	/nfs/dbraw/zinc/04/86/56/583048656.db2.gz	TWBWTSCQTKSTLK-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
C=C(CC)COC(=O)CC(N)=O	840497483	583048691	/nfs/dbraw/zinc/04/86/91/583048691.db2.gz	JQQCDDPEBHNDLA-UHFFFAOYSA-N	0	0	171.196	0.371	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](O)C1CCC1	825905457	583049364	/nfs/dbraw/zinc/04/93/64/583049364.db2.gz	NMENFAFYQPAMPX-VIFPVBQESA-N	0	0	195.262	0.675	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](O)C1CCC1	825905456	583049568	/nfs/dbraw/zinc/04/95/68/583049568.db2.gz	NMENFAFYQPAMPX-SECBINFHSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@@H](C)NCc1cc2n(n1)CCC2	825878234	583049570	/nfs/dbraw/zinc/04/95/70/583049570.db2.gz	GEQPUIUADZGMTO-SECBINFHSA-N	0	0	189.262	0.941	10	30		ACEERN
N#CCCNCc1cnn2c1CCC2	825722332	583050026	/nfs/dbraw/zinc/05/00/26/583050026.db2.gz	ZISQEKIGASJNKL-UHFFFAOYSA-N	0	0	190.250	0.833	10	30		ACEERN
C#C[C@H](C)NCc1cc2n(n1)CCC2	825878235	583050122	/nfs/dbraw/zinc/05/01/22/583050122.db2.gz	GEQPUIUADZGMTO-VIFPVBQESA-N	0	0	189.262	0.941	10	30		ACEERN
N#CCCNc1ncncc1C#N	826019603	583050460	/nfs/dbraw/zinc/05/04/60/583050460.db2.gz	HZXQWNYSMCEFNI-UHFFFAOYSA-N	0	0	173.179	0.096	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H]1COC(=O)N1	826023095	583050566	/nfs/dbraw/zinc/05/05/66/583050566.db2.gz	MTWSYLXQMSUOIM-BQBZGAKWSA-N	0	0	198.222	0.176	10	30		ACEERN
CCON(C)c1cncc(C#N)n1	825985226	583050596	/nfs/dbraw/zinc/05/05/96/583050596.db2.gz	CSVOMKJTTVRYFH-UHFFFAOYSA-N	0	0	178.195	0.736	10	30		ACEERN
N#CCCNc1cncc(C#N)n1	826019621	583050609	/nfs/dbraw/zinc/05/06/09/583050609.db2.gz	IDQCMXSUTHOVDY-UHFFFAOYSA-N	0	0	173.179	0.674	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H]1COC(=O)N1	826023098	583050665	/nfs/dbraw/zinc/05/06/65/583050665.db2.gz	MTWSYLXQMSUOIM-RQJHMYQMSA-N	0	0	198.222	0.176	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H]1COC(=O)N1	826023096	583050672	/nfs/dbraw/zinc/05/06/72/583050672.db2.gz	MTWSYLXQMSUOIM-NKWVEPMBSA-N	0	0	198.222	0.176	10	30		ACEERN
C#CCNC(=O)Nc1nn(C)cc1C	826065071	583050682	/nfs/dbraw/zinc/05/06/82/583050682.db2.gz	TYJQNLITUHODHE-UHFFFAOYSA-N	0	0	192.222	0.483	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)C1CCC1	825910164	583050749	/nfs/dbraw/zinc/05/07/49/583050749.db2.gz	QKZDYMGCCASNFX-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H]1COC(=O)N1	826023097	583050762	/nfs/dbraw/zinc/05/07/62/583050762.db2.gz	MTWSYLXQMSUOIM-RNFRBKRXSA-N	0	0	198.222	0.176	10	30		ACEERN
N#Cc1cncc(N2CCCO2)n1	825925704	583050842	/nfs/dbraw/zinc/05/08/42/583050842.db2.gz	SGNCRCIOHFEPGY-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
C#CCCNC(=O)[C@H](O)C1CCC1	825910163	583050969	/nfs/dbraw/zinc/05/09/69/583050969.db2.gz	QKZDYMGCCASNFX-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCCCNC(=O)[C@H](O)C1CCC1	826603939	583051257	/nfs/dbraw/zinc/05/12/57/583051257.db2.gz	KMEIZPPYJKABNZ-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
CC(C)C#CC(=O)N[C@H]1CCCOC1	826667683	583051293	/nfs/dbraw/zinc/05/12/93/583051293.db2.gz	QJNXTTNHEBNMGG-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(CC#C)C(=O)C[C@@H](O)CC	826701455	583051340	/nfs/dbraw/zinc/05/13/40/583051340.db2.gz	WSCFEWRWFCVMCI-JTQLQIEISA-N	0	0	193.246	0.242	10	30		ACEERN
CC(C)C#CC(=O)N[C@@H]1CCCOC1	826667684	583051361	/nfs/dbraw/zinc/05/13/61/583051361.db2.gz	QJNXTTNHEBNMGG-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1CC1(F)F	826700853	583051394	/nfs/dbraw/zinc/05/13/94/583051394.db2.gz	NLKCDBAMHDHCSF-QMMMGPOBSA-N	0	0	197.184	0.737	10	30		ACEERN
C=C[C@H](CO)NC(=O)CC1(C)COC1	826587641	583051443	/nfs/dbraw/zinc/05/14/43/583051443.db2.gz	DTCNUHWPNDYAMA-MRVPVSSYSA-N	0	0	199.250	0.076	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H]1CC1(F)F	826700852	583051595	/nfs/dbraw/zinc/05/15/95/583051595.db2.gz	NLKCDBAMHDHCSF-MRVPVSSYSA-N	0	0	197.184	0.737	10	30		ACEERN
C#CCN(CC#C)C(=O)C[C@H](O)CC	826701456	583051638	/nfs/dbraw/zinc/05/16/38/583051638.db2.gz	WSCFEWRWFCVMCI-SNVBAGLBSA-N	0	0	193.246	0.242	10	30		ACEERN
C#CCCCNC(=O)[C@@H](O)C1CCC1	826603937	583051764	/nfs/dbraw/zinc/05/17/64/583051764.db2.gz	KMEIZPPYJKABNZ-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
CC(C)C#CC(=O)N(C)[C@H]1CCOC1	826738434	583052146	/nfs/dbraw/zinc/05/21/46/583052146.db2.gz	UZAYZWABOPHYCT-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
CC(C)C#CC(=O)N(C)[C@@H]1CCOC1	826738435	583052415	/nfs/dbraw/zinc/05/24/15/583052415.db2.gz	UZAYZWABOPHYCT-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(C(=O)CO)C1CCCC1	827028193	583052752	/nfs/dbraw/zinc/05/27/52/583052752.db2.gz	RODQKZXTQSNBME-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
Cn1ncc(CN2CC(CC#N)C2)n1	826985320	583053001	/nfs/dbraw/zinc/05/30/01/583053001.db2.gz	FJEMGXCLJJPMAP-UHFFFAOYSA-N	0	0	191.238	0.161	10	30		ACEERN
C#CC(=O)N1CC[C@H]2CSC[C@@H]2C1	827182115	583053527	/nfs/dbraw/zinc/05/35/27/583053527.db2.gz	SXMZFPQMWOYRLJ-IUCAKERBSA-N	0	0	195.287	0.831	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2CSC[C@@H]2C1	827182113	583053812	/nfs/dbraw/zinc/05/38/12/583053812.db2.gz	SXMZFPQMWOYRLJ-BDAKNGLRSA-N	0	0	195.287	0.831	10	30		ACEERN
C#Cc1cnc(NCCOC)nc1	827261310	583053836	/nfs/dbraw/zinc/05/38/36/583053836.db2.gz	AOTNZEHJUOAEIY-UHFFFAOYSA-N	0	0	177.207	0.516	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2CSC[C@H]2C1	827182116	583053857	/nfs/dbraw/zinc/05/38/57/583053857.db2.gz	SXMZFPQMWOYRLJ-RKDXNWHRSA-N	0	0	195.287	0.831	10	30		ACEERN
C#CC(=O)N1CC[C@H]2CSC[C@H]2C1	827182114	583053884	/nfs/dbraw/zinc/05/38/84/583053884.db2.gz	SXMZFPQMWOYRLJ-DTWKUNHWSA-N	0	0	195.287	0.831	10	30		ACEERN
COC1CN(C(=O)[C@H](C)CC#N)C1	827396629	583054191	/nfs/dbraw/zinc/05/41/91/583054191.db2.gz	JZIIDLOXVMUCSE-SSDOTTSWSA-N	0	0	182.223	0.393	10	30		ACEERN
CC(C)C#CC(=O)NCC1(C)COC1	827466182	583054223	/nfs/dbraw/zinc/05/42/23/583054223.db2.gz	ATIMDQANVPCSNL-UHFFFAOYSA-N	0	0	195.262	0.799	10	30		ACEERN
COC1CN(C(=O)[C@@H](C)CC#N)C1	827396630	583054240	/nfs/dbraw/zinc/05/42/40/583054240.db2.gz	JZIIDLOXVMUCSE-ZETCQYMHSA-N	0	0	182.223	0.393	10	30		ACEERN
C#Cc1cnc(NCC[C@@H](C)O)nc1	827629651	583054955	/nfs/dbraw/zinc/05/49/55/583054955.db2.gz	MYSWJWQPSWRXRI-MRVPVSSYSA-N	0	0	191.234	0.641	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@H](OC)C1	827692291	583054999	/nfs/dbraw/zinc/05/49/99/583054999.db2.gz	HMMRQYSQVDBECO-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CC(=O)N1C[C@H](O)CC(C)(C)C1	827676087	583055389	/nfs/dbraw/zinc/05/53/89/583055389.db2.gz	CLGQAQUCZCAKAL-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCO[C@H](C)C(=O)NCC#CC	827520626	583055406	/nfs/dbraw/zinc/05/54/06/583055406.db2.gz	HVYAPKJUDDRTBK-SECBINFHSA-N	0	0	179.219	0.164	10	30		ACEERN
CC#CC(=O)N1C[C@@H](O)CC(C)(C)C1	827676088	583055517	/nfs/dbraw/zinc/05/55/17/583055517.db2.gz	CLGQAQUCZCAKAL-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NCC#CC	827520627	583055539	/nfs/dbraw/zinc/05/55/39/583055539.db2.gz	HVYAPKJUDDRTBK-VIFPVBQESA-N	0	0	179.219	0.164	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@@H](OC)C1	827692290	583055561	/nfs/dbraw/zinc/05/55/61/583055561.db2.gz	HMMRQYSQVDBECO-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@@H](OC)C1	827692288	583055799	/nfs/dbraw/zinc/05/57/99/583055799.db2.gz	HMMRQYSQVDBECO-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)[C@H](C)CC#N	827693119	583055884	/nfs/dbraw/zinc/05/58/84/583055884.db2.gz	YGVVHVIIQLNVIC-MRVPVSSYSA-N	0	0	164.208	0.676	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)CC#N	827693120	583055897	/nfs/dbraw/zinc/05/58/97/583055897.db2.gz	YGVVHVIIQLNVIC-QMMMGPOBSA-N	0	0	164.208	0.676	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@H](OC)C1	827692289	583055931	/nfs/dbraw/zinc/05/59/31/583055931.db2.gz	HMMRQYSQVDBECO-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C=CCNC(=O)NOCCC	828221879	583056636	/nfs/dbraw/zinc/05/66/36/583056636.db2.gz	AMHIRTCXZUJPJM-UHFFFAOYSA-N	0	0	158.201	0.813	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CCCO1	828189131	583056726	/nfs/dbraw/zinc/05/67/26/583056726.db2.gz	AVOQSSCDWGRNKX-QMMMGPOBSA-N	0	0	183.207	0.189	10	30		ACEERN
CC(C)C#CC(=O)NCC[C@@H](C)O	828149780	583056763	/nfs/dbraw/zinc/05/67/63/583056763.db2.gz	NQBWZVZUAYMTRJ-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CCCO1	828189126	583057174	/nfs/dbraw/zinc/05/71/74/583057174.db2.gz	AVOQSSCDWGRNKX-MRVPVSSYSA-N	0	0	183.207	0.189	10	30		ACEERN
C#Cc1cnc(NCCF)nc1	828073870	583057183	/nfs/dbraw/zinc/05/71/83/583057183.db2.gz	UUBPELUUGKLCDZ-UHFFFAOYSA-N	0	0	165.171	0.839	10	30		ACEERN
C#CCOCCNC(=O)[C@@H]1C[C@H]1CC	828333708	583058748	/nfs/dbraw/zinc/05/87/48/583058748.db2.gz	LGDADJKRXWFCJE-NXEZZACHSA-N	0	0	195.262	0.799	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cn(C)nc1C	828531131	583058970	/nfs/dbraw/zinc/05/89/70/583058970.db2.gz	WAKRSEBSJMKQFB-MRVPVSSYSA-N	0	0	195.222	0.214	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cn(C)nc1C	828531132	583059432	/nfs/dbraw/zinc/05/94/32/583059432.db2.gz	WAKRSEBSJMKQFB-QMMMGPOBSA-N	0	0	195.222	0.214	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC1(F)F	828860554	583060845	/nfs/dbraw/zinc/06/08/45/583060845.db2.gz	DZHFCRBRUSOSNH-NTSWFWBYSA-N	0	0	173.162	0.780	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CC1(F)F	828860556	583060860	/nfs/dbraw/zinc/06/08/60/583060860.db2.gz	DZHFCRBRUSOSNH-RITPCOANSA-N	0	0	173.162	0.780	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CC1(F)F	828860555	583060918	/nfs/dbraw/zinc/06/09/18/583060918.db2.gz	DZHFCRBRUSOSNH-PHDIDXHHSA-N	0	0	173.162	0.780	10	30		ACEERN
C#CC(=O)Nc1ccn(CCF)n1	828841221	583060965	/nfs/dbraw/zinc/06/09/65/583060965.db2.gz	KIIACPQQUPEDCY-UHFFFAOYSA-N	0	0	181.170	0.424	10	30		ACEERN
CC#CC(=O)Nc1ccn(CCF)n1	828872199	583061075	/nfs/dbraw/zinc/06/10/75/583061075.db2.gz	LHHNEVUTGBYQBU-UHFFFAOYSA-N	0	0	195.197	0.814	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC1(F)F	828860557	583061209	/nfs/dbraw/zinc/06/12/09/583061209.db2.gz	DZHFCRBRUSOSNH-WDSKDSINSA-N	0	0	173.162	0.780	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1ccnn1C	828921751	583061347	/nfs/dbraw/zinc/06/13/47/583061347.db2.gz	HUZHSRHSTZLBBN-MRVPVSSYSA-N	0	0	191.234	0.621	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1ccnn1C	828921752	583061434	/nfs/dbraw/zinc/06/14/34/583061434.db2.gz	HUZHSRHSTZLBBN-QMMMGPOBSA-N	0	0	191.234	0.621	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cnns1	829282953	583061892	/nfs/dbraw/zinc/06/18/92/583061892.db2.gz	GHTNXRKXENQDER-SSDOTTSWSA-N	0	0	181.264	0.992	10	30		ACEERN
C#CCN(C)Cc1nn(CC)nc1C	829158572	583062065	/nfs/dbraw/zinc/06/20/65/583062065.db2.gz	BEHNFOUMVYPZIO-UHFFFAOYSA-N	0	0	192.266	0.671	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cnns1	829282954	583062380	/nfs/dbraw/zinc/06/23/80/583062380.db2.gz	GHTNXRKXENQDER-ZETCQYMHSA-N	0	0	181.264	0.992	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H]2CCOC2)C1	829324644	583062625	/nfs/dbraw/zinc/06/26/25/583062625.db2.gz	LAVKNXMWHREHHK-QMMMGPOBSA-N	0	0	197.209	0.207	10	30		ACEERN
CC(C)C#CC(=O)NCc1cn[nH]n1	829545930	583062656	/nfs/dbraw/zinc/06/26/56/583062656.db2.gz	ADFQLVNUPSEUFW-UHFFFAOYSA-N	0	0	192.222	0.080	10	30		ACEERN
C#CCN(CC#C)C(=O)C#CC(C)C	829377235	583062687	/nfs/dbraw/zinc/06/26/87/583062687.db2.gz	SLMPICGKUNGRCX-UHFFFAOYSA-N	0	0	187.242	0.741	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2C[C@H]2OC)C1	829324144	583062775	/nfs/dbraw/zinc/06/27/75/583062775.db2.gz	DUSBIUZGXBDWQM-HTQZYQBOSA-N	0	0	197.209	0.205	10	30		ACEERN
C[C@H](CC#N)C(=O)NCc1ccon1	829569661	583062808	/nfs/dbraw/zinc/06/28/08/583062808.db2.gz	GPCFVRKDIXQJPM-SSDOTTSWSA-N	0	0	193.206	0.841	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@](C)(O)CC)C1	829324505	583062810	/nfs/dbraw/zinc/06/28/10/583062810.db2.gz	JWGMBZHFSYEWOQ-SECBINFHSA-N	0	0	199.225	0.331	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)c1cn[nH]c1	829456472	583062817	/nfs/dbraw/zinc/06/28/17/583062817.db2.gz	YSKJBASIKGYRGU-SSDOTTSWSA-N	0	0	192.222	0.922	10	30		ACEERN
C#CCN1CCO[C@@]2(CCSC2)C1	829302714	583062862	/nfs/dbraw/zinc/06/28/62/583062862.db2.gz	KJDLYHLAVFLOEW-JTQLQIEISA-N	0	0	197.303	0.828	10	30		ACEERN
C#CCN(C(=O)C[C@H](O)CC)C1CC1	829397351	583062900	/nfs/dbraw/zinc/06/29/00/583062900.db2.gz	GYKXMQOZGSFXCD-SNVBAGLBSA-N	0	0	195.262	0.772	10	30		ACEERN
C#CCN(CC#C)C(=O)CCCF	829376938	583062991	/nfs/dbraw/zinc/06/29/91/583062991.db2.gz	QEXPKKHAXNJTMR-UHFFFAOYSA-N	0	0	181.210	0.831	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@](C)(O)CC)C1	829324506	583063000	/nfs/dbraw/zinc/06/30/00/583063000.db2.gz	JWGMBZHFSYEWOQ-VIFPVBQESA-N	0	0	199.225	0.331	10	30		ACEERN
C#CCN(C(=O)C[C@@H](O)CC)C1CC1	829397350	583063021	/nfs/dbraw/zinc/06/30/21/583063021.db2.gz	GYKXMQOZGSFXCD-JTQLQIEISA-N	0	0	195.262	0.772	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](O)CCC)C1	829325036	583063024	/nfs/dbraw/zinc/06/30/24/583063024.db2.gz	VTRDOBBGKRRFEE-QMMMGPOBSA-N	0	0	199.225	0.331	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C)CC#N	829376390	583063074	/nfs/dbraw/zinc/06/30/74/583063074.db2.gz	LRJPQWFXMBNURZ-JTQLQIEISA-N	0	0	188.230	0.631	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)c1cn[nH]c1	829456473	583063085	/nfs/dbraw/zinc/06/30/85/583063085.db2.gz	YSKJBASIKGYRGU-ZETCQYMHSA-N	0	0	192.222	0.922	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCc1ccon1	829569663	583063122	/nfs/dbraw/zinc/06/31/22/583063122.db2.gz	GPCFVRKDIXQJPM-ZETCQYMHSA-N	0	0	193.206	0.841	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C)CC#N	829376399	583063160	/nfs/dbraw/zinc/06/31/60/583063160.db2.gz	LRJPQWFXMBNURZ-SNVBAGLBSA-N	0	0	188.230	0.631	10	30		ACEERN
C#CCN1CCO[C@]2(CCSC2)C1	829302715	583063199	/nfs/dbraw/zinc/06/31/99/583063199.db2.gz	KJDLYHLAVFLOEW-SNVBAGLBSA-N	0	0	197.303	0.828	10	30		ACEERN
CC(C)C#CC(=O)N[C@H](C)C(C)(C)O	829445505	583063260	/nfs/dbraw/zinc/06/32/60/583063260.db2.gz	MLEVQDRSWMDCLQ-SECBINFHSA-N	0	0	197.278	0.921	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2CCOC2)C1	829324643	583063263	/nfs/dbraw/zinc/06/32/63/583063263.db2.gz	LAVKNXMWHREHHK-MRVPVSSYSA-N	0	0	197.209	0.207	10	30		ACEERN
CO[C@@H]1CCN(C(=O)[C@@H](C)CC#N)C1	829659526	583063491	/nfs/dbraw/zinc/06/34/91/583063491.db2.gz	JXHXXWZSPNIXCE-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
COCCONC(=O)[C@H](C)CC#N	829678360	583063516	/nfs/dbraw/zinc/06/35/16/583063516.db2.gz	GINJDELKTVKXQB-SSDOTTSWSA-N	0	0	186.211	0.230	10	30		ACEERN
C#CCOCn1cc([N+](=O)[O-])c(C)n1	829601966	583063931	/nfs/dbraw/zinc/06/39/31/583063931.db2.gz	KWNBHMCCJUPESQ-UHFFFAOYSA-N	0	0	195.178	0.707	10	30		ACEERN
COCCONC(=O)[C@@H](C)CC#N	829678361	583063968	/nfs/dbraw/zinc/06/39/68/583063968.db2.gz	GINJDELKTVKXQB-ZETCQYMHSA-N	0	0	186.211	0.230	10	30		ACEERN
CO[C@@H]1CCN(C(=O)[C@H](C)CC#N)C1	829659532	583064106	/nfs/dbraw/zinc/06/41/06/583064106.db2.gz	JXHXXWZSPNIXCE-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCOC(=O)c1cn2c(n1)CCC2	829825710	583064571	/nfs/dbraw/zinc/06/45/71/583064571.db2.gz	GLMAPIREGKJTIT-UHFFFAOYSA-N	0	0	190.202	0.619	10	30		ACEERN
COCC1(CC(=O)OCC#N)CC1	829882805	583065200	/nfs/dbraw/zinc/06/52/00/583065200.db2.gz	BVEOBCKGLVVIDP-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
C#CCOC(=O)CC1(COC)CC1	829891666	583065281	/nfs/dbraw/zinc/06/52/81/583065281.db2.gz	GYXZRGMSHINSLZ-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCN(C)C(=O)C1(C(=O)CC)CC1	830235197	583065589	/nfs/dbraw/zinc/06/55/89/583065589.db2.gz	DJFLCKZYWPHEII-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
C=CCn1cc(C(=O)OCCF)nn1	830119492	583065735	/nfs/dbraw/zinc/06/57/35/583065735.db2.gz	BVIZBFGRTLWEBP-UHFFFAOYSA-N	0	0	199.185	0.590	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC1(F)F	830235220	583065860	/nfs/dbraw/zinc/06/58/60/583065860.db2.gz	DUVVIJJPRGOSMU-ZCFIWIBFSA-N	0	0	173.162	0.733	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCO[C@H]1C=C	830235394	583065873	/nfs/dbraw/zinc/06/58/73/583065873.db2.gz	GZBMZFUCWUMWNF-ZJUUUORDSA-N	0	0	193.246	0.669	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC1(F)F	830235214	583066187	/nfs/dbraw/zinc/06/61/87/583066187.db2.gz	DUVVIJJPRGOSMU-LURJTMIESA-N	0	0	173.162	0.733	10	30		ACEERN
C#CCN(C)C(=O)C1CC(C)(O)C1	830235622	583066758	/nfs/dbraw/zinc/06/67/58/583066758.db2.gz	LMWVPGPCHOYJFW-UHFFFAOYSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC1CCN(CC#N)CC1	830311032	583066926	/nfs/dbraw/zinc/06/69/26/583066926.db2.gz	CEFPQWADVXEYHJ-UHFFFAOYSA-N	0	0	148.209	0.855	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1C1CCOCC1	830255198	583067036	/nfs/dbraw/zinc/06/70/36/583067036.db2.gz	DYVSRYSUBMKKGC-VHSXEESVSA-N	0	0	193.246	0.551	10	30		ACEERN
CC(C)C#CC(=O)N[C@H](C)[C@@H](C)CO	830378064	583067239	/nfs/dbraw/zinc/06/72/39/583067239.db2.gz	XSKILPDKTMWLOG-VHSXEESVSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C1CC(C)(O)C1	830356846	583067305	/nfs/dbraw/zinc/06/73/05/583067305.db2.gz	IRTRWFOVFPWEHS-YUCVTWSNSA-N	0	0	195.262	0.675	10	30		ACEERN
CC(C)C#CC(=O)N[C@@H](C)[C@H](C)CO	830378065	583067312	/nfs/dbraw/zinc/06/73/12/583067312.db2.gz	XSKILPDKTMWLOG-ZJUUUORDSA-N	0	0	197.278	0.779	10	30		ACEERN
C#CCN1CC[C@@H](OC(=O)N(C)C)C1	830491128	583067405	/nfs/dbraw/zinc/06/74/05/583067405.db2.gz	BCNXHHVNJYQFAE-SECBINFHSA-N	0	0	196.250	0.392	10	30		ACEERN
CC(C)C#CC(=O)N[C@@H](C)[C@@H](C)CO	830378063	583067427	/nfs/dbraw/zinc/06/74/27/583067427.db2.gz	XSKILPDKTMWLOG-UWVGGRQHSA-N	0	0	197.278	0.779	10	30		ACEERN
CC(C)C#CC(=O)N[C@H](C)[C@H](C)CO	830378062	583067454	/nfs/dbraw/zinc/06/74/54/583067454.db2.gz	XSKILPDKTMWLOG-NXEZZACHSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CC)NC(=O)C1CC(C)(O)C1	830356845	583067466	/nfs/dbraw/zinc/06/74/66/583067466.db2.gz	IRTRWFOVFPWEHS-INWMGODYSA-N	0	0	195.262	0.675	10	30		ACEERN
C#CCN1CC[C@H](OC(=O)N(C)C)C1	830491129	583067654	/nfs/dbraw/zinc/06/76/54/583067654.db2.gz	BCNXHHVNJYQFAE-VIFPVBQESA-N	0	0	196.250	0.392	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC(C)C1	830536004	583068256	/nfs/dbraw/zinc/06/82/56/583068256.db2.gz	YKMLTQZALQSFLI-SECBINFHSA-N	0	0	181.235	0.503	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1CC(C)(O)C1	830579154	583068276	/nfs/dbraw/zinc/06/82/76/583068276.db2.gz	VUZUECKKZSQWDG-FKTRJACZSA-N	0	0	195.262	0.628	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CC(C)C1	830536006	583068327	/nfs/dbraw/zinc/06/83/27/583068327.db2.gz	YKMLTQZALQSFLI-VIFPVBQESA-N	0	0	181.235	0.503	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C1CC(C)(O)C1	830579155	583068749	/nfs/dbraw/zinc/06/87/49/583068749.db2.gz	VUZUECKKZSQWDG-SILCLGDVSA-N	0	0	195.262	0.628	10	30		ACEERN
C#CCN(C(=O)OC)C1CSC1	867716271	583068760	/nfs/dbraw/zinc/06/87/60/583068760.db2.gz	BLQUFFNZUYXSJT-UHFFFAOYSA-N	0	0	185.248	0.803	10	30		ACEERN
COC[C@@H](C#N)OC(=O)C1(F)CC1	830758801	583069085	/nfs/dbraw/zinc/06/90/85/583069085.db2.gz	VAWAUYZDUYZXDZ-ZCFIWIBFSA-N	0	0	187.170	0.570	10	30		ACEERN
C[C@H](C#N)OC(=O)C1(F)CC1	830758624	583069299	/nfs/dbraw/zinc/06/92/99/583069299.db2.gz	NVAVBVHTKRAVSY-RXMQYKEDSA-N	0	0	157.144	0.944	10	30		ACEERN
COC[C@H](C#N)OC(=O)C1(F)CC1	830758800	583069302	/nfs/dbraw/zinc/06/93/02/583069302.db2.gz	VAWAUYZDUYZXDZ-LURJTMIESA-N	0	0	187.170	0.570	10	30		ACEERN
C=CCCN(C)C(=O)[C@H]1COC(=O)N1	830754824	583069456	/nfs/dbraw/zinc/06/94/56/583069456.db2.gz	LSWIHHXXQAXJFM-SSDOTTSWSA-N	0	0	198.222	0.129	10	30		ACEERN
C[C@@H](C#N)OC(=O)C1(F)CC1	830758625	583069523	/nfs/dbraw/zinc/06/95/23/583069523.db2.gz	NVAVBVHTKRAVSY-YFKPBYRVSA-N	0	0	157.144	0.944	10	30		ACEERN
CCn1ccc(C(=O)O[C@H](C)C#N)n1	830722387	583069532	/nfs/dbraw/zinc/06/95/32/583069532.db2.gz	HEKXZVBQXQDBPN-SSDOTTSWSA-N	0	0	193.206	0.972	10	30		ACEERN
COCC#CCOC(=O)C1(F)CC1	830758516	583069539	/nfs/dbraw/zinc/06/95/39/583069539.db2.gz	IOBPJGLCKWHGON-UHFFFAOYSA-N	0	0	186.182	0.682	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H]1COC(=O)N1	830754825	583069578	/nfs/dbraw/zinc/06/95/78/583069578.db2.gz	LSWIHHXXQAXJFM-ZETCQYMHSA-N	0	0	198.222	0.129	10	30		ACEERN
CCn1ccc(C(=O)O[C@@H](C)C#N)n1	830722389	583069584	/nfs/dbraw/zinc/06/95/84/583069584.db2.gz	HEKXZVBQXQDBPN-ZETCQYMHSA-N	0	0	193.206	0.972	10	30		ACEERN
COCC#CCOC(=O)C1(OC)CC1	830838751	583069801	/nfs/dbraw/zinc/06/98/01/583069801.db2.gz	JZTMINJOUUIWRM-UHFFFAOYSA-N	0	0	198.218	0.358	10	30		ACEERN
C#CCOC(=O)C1(F)CC1	830773281	583069842	/nfs/dbraw/zinc/06/98/42/583069842.db2.gz	IXGLYOAMYKKUJJ-UHFFFAOYSA-N	0	0	142.129	0.665	10	30		ACEERN
C#CCCN1CN(C)C(=O)[C@@H]1C	830792003	583069875	/nfs/dbraw/zinc/06/98/75/583069875.db2.gz	ABDNCYLUWLLZCT-QMMMGPOBSA-N	0	0	166.224	0.130	10	30		ACEERN
C=C(Cl)CN1CN(C)C(=O)[C@H]1C	830773032	583069883	/nfs/dbraw/zinc/06/98/83/583069883.db2.gz	HBOUWNWTKOAUTD-SSDOTTSWSA-N	0	0	188.658	0.859	10	30		ACEERN
C#CCCCN1CN(C)C(=O)[C@@H]1C	830799600	583069969	/nfs/dbraw/zinc/06/99/69/583069969.db2.gz	XIWQLZCLDPFCRB-VIFPVBQESA-N	0	0	180.251	0.520	10	30		ACEERN
C#CCCN1CN(C)C(=O)[C@H]1C	830791997	583070078	/nfs/dbraw/zinc/07/00/78/583070078.db2.gz	ABDNCYLUWLLZCT-MRVPVSSYSA-N	0	0	166.224	0.130	10	30		ACEERN
C#CCCOC(=O)C1(OC)CC1	830832091	583070163	/nfs/dbraw/zinc/07/01/63/583070163.db2.gz	AXQKEYWFTSUKMH-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCCCN1CN(C)C(=O)[C@H]1C	830799586	583070210	/nfs/dbraw/zinc/07/02/10/583070210.db2.gz	XIWQLZCLDPFCRB-SECBINFHSA-N	0	0	180.251	0.520	10	30		ACEERN
C=C(Cl)CN1CN(C)C(=O)[C@@H]1C	830773034	583070306	/nfs/dbraw/zinc/07/03/06/583070306.db2.gz	HBOUWNWTKOAUTD-ZETCQYMHSA-N	0	0	188.658	0.859	10	30		ACEERN
COC1(C(=O)OCC#N)CC1	830844082	583070527	/nfs/dbraw/zinc/07/05/27/583070527.db2.gz	UZOVODAEIBSODP-UHFFFAOYSA-N	0	0	155.153	0.232	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)C1CCC1	830914672	583070542	/nfs/dbraw/zinc/07/05/42/583070542.db2.gz	WXKZLJPJFLUHST-SECBINFHSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC(C)(F)C1	830889767	583070642	/nfs/dbraw/zinc/07/06/42/583070642.db2.gz	SVKOMMCEFCRSSY-MRVPVSSYSA-N	0	0	199.225	0.595	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@H]1CCC(=O)C1	830895605	583070686	/nfs/dbraw/zinc/07/06/86/583070686.db2.gz	CFHGTWVTBPVLDO-BQBZGAKWSA-N	0	0	181.191	0.811	10	30		ACEERN
C=CCOC(=O)C1(OC)CC1	830839022	583070722	/nfs/dbraw/zinc/07/07/22/583070722.db2.gz	QGYYRRYVIOYVBG-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)C1CCC1	830914673	583070728	/nfs/dbraw/zinc/07/07/28/583070728.db2.gz	WXKZLJPJFLUHST-VIFPVBQESA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CC(C)(F)C1	830889802	583070786	/nfs/dbraw/zinc/07/07/86/583070786.db2.gz	SVKOMMCEFCRSSY-QMMMGPOBSA-N	0	0	199.225	0.595	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@@H]1CCC(=O)C1	830895619	583070820	/nfs/dbraw/zinc/07/08/20/583070820.db2.gz	CFHGTWVTBPVLDO-NKWVEPMBSA-N	0	0	181.191	0.811	10	30		ACEERN
C#CCOC(=O)C1(OC)CC1	830853942	583070881	/nfs/dbraw/zinc/07/08/81/583070881.db2.gz	FLAHSMBWBZWYDJ-UHFFFAOYSA-N	0	0	154.165	0.342	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@H]1CCC(=O)C1	830895622	583070938	/nfs/dbraw/zinc/07/09/38/583070938.db2.gz	CFHGTWVTBPVLDO-RQJHMYQMSA-N	0	0	181.191	0.811	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1CCC(=O)C1	830895620	583071027	/nfs/dbraw/zinc/07/10/27/583071027.db2.gz	CFHGTWVTBPVLDO-RNFRBKRXSA-N	0	0	181.191	0.811	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](O)C1CCC1	831037995	583071196	/nfs/dbraw/zinc/07/11/96/583071196.db2.gz	FDGWOWMIJBKHRR-ZJUUUORDSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@H](CC)NC(=O)C[C@H](O)CC	831039086	583071233	/nfs/dbraw/zinc/07/12/33/583071233.db2.gz	UIZMQYPJLGTORJ-RKDXNWHRSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C1CCC(CNC(=O)C(N)=O)CC1	830984595	583071371	/nfs/dbraw/zinc/07/13/71/583071371.db2.gz	AGPXBMPOISMYFB-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](O)C1CCC1	831037991	583071457	/nfs/dbraw/zinc/07/14/57/583071457.db2.gz	FDGWOWMIJBKHRR-NXEZZACHSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@H](CC)NC(=O)C[C@@H](O)CC	831039083	583071526	/nfs/dbraw/zinc/07/15/26/583071526.db2.gz	UIZMQYPJLGTORJ-BDAKNGLRSA-N	0	0	183.251	0.675	10	30		ACEERN
CC(C)C#CC(=O)NC1(CO)CC1	831104191	583071531	/nfs/dbraw/zinc/07/15/31/583071531.db2.gz	XEYOZWJWZRLJCC-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H](O)C1CCC1	831037993	583071719	/nfs/dbraw/zinc/07/17/19/583071719.db2.gz	FDGWOWMIJBKHRR-UWVGGRQHSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C[C@@H](O)CC	831039085	583071765	/nfs/dbraw/zinc/07/17/65/583071765.db2.gz	UIZMQYPJLGTORJ-IUCAKERBSA-N	0	0	183.251	0.675	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C[C@H](O)CC	831039084	583071782	/nfs/dbraw/zinc/07/17/82/583071782.db2.gz	UIZMQYPJLGTORJ-DTWKUNHWSA-N	0	0	183.251	0.675	10	30		ACEERN
CC(C)C#CC(=O)N(C)[C@@H](C)CO	831108652	583071827	/nfs/dbraw/zinc/07/18/27/583071827.db2.gz	QFPLZKPVZHPFKV-VIFPVBQESA-N	0	0	183.251	0.485	10	30		ACEERN
C#CCOCCNC(=O)OC(C)C	831087119	583071894	/nfs/dbraw/zinc/07/18/94/583071894.db2.gz	XSUWUYFWWHTFLV-UHFFFAOYSA-N	0	0	185.223	0.771	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](O)C1CCC1	831037994	583071906	/nfs/dbraw/zinc/07/19/06/583071906.db2.gz	FDGWOWMIJBKHRR-VHSXEESVSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H](O)C1CCC1	831191130	583072182	/nfs/dbraw/zinc/07/21/82/583072182.db2.gz	OQXJVCMQXOZZDK-PSASIEDQSA-N	0	0	195.262	0.628	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C[C@H](O)CC	831190543	583072277	/nfs/dbraw/zinc/07/22/77/583072277.db2.gz	AIIIVRRMJIUERG-DTWKUNHWSA-N	0	0	183.251	0.628	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](O)C1CCC1	831191134	583072348	/nfs/dbraw/zinc/07/23/48/583072348.db2.gz	OQXJVCMQXOZZDK-WPRPVWTQSA-N	0	0	195.262	0.628	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CO)C[C@H]1C	831221515	583072397	/nfs/dbraw/zinc/07/23/97/583072397.db2.gz	VNFMDEXMFZEQTN-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C[C@@H](O)CC	831190544	583072428	/nfs/dbraw/zinc/07/24/28/583072428.db2.gz	AIIIVRRMJIUERG-IUCAKERBSA-N	0	0	183.251	0.628	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](O)C1CCC1	831191133	583072486	/nfs/dbraw/zinc/07/24/86/583072486.db2.gz	OQXJVCMQXOZZDK-WCBMZHEXSA-N	0	0	195.262	0.628	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C[C@H](O)CC	831190545	583072587	/nfs/dbraw/zinc/07/25/87/583072587.db2.gz	AIIIVRRMJIUERG-RKDXNWHRSA-N	0	0	183.251	0.628	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C[C@@H](O)CC	831190542	583072652	/nfs/dbraw/zinc/07/26/52/583072652.db2.gz	AIIIVRRMJIUERG-BDAKNGLRSA-N	0	0	183.251	0.628	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H](O)C1CCC1	831191131	583072730	/nfs/dbraw/zinc/07/27/30/583072730.db2.gz	OQXJVCMQXOZZDK-SCZZXKLOSA-N	0	0	195.262	0.628	10	30		ACEERN
CC(=O)CCN(C)C(=O)[C@H](C)CC#N	831399749	583072952	/nfs/dbraw/zinc/07/29/52/583072952.db2.gz	QSNOBVZSOODNKN-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=C[C@](C)(O)C(=O)N(C)CCC(C)=O	831399951	583072961	/nfs/dbraw/zinc/07/29/61/583072961.db2.gz	VKILHSLZCMQGBR-JTQLQIEISA-N	0	0	199.250	0.361	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1=NO[C@H](C)C1	831399633	583072978	/nfs/dbraw/zinc/07/29/78/583072978.db2.gz	PWFQYFNSUHTJIY-NKWVEPMBSA-N	0	0	195.222	0.775	10	30		ACEERN
C[C@H]1CC(NC(=O)[C@@H](C)CC#N)=NO1	831399632	583073041	/nfs/dbraw/zinc/07/30/41/583073041.db2.gz	PWFQYFNSUHTJIY-BQBZGAKWSA-N	0	0	195.222	0.775	10	30		ACEERN
C[C@H]1CC(NC(=O)[C@H](C)CC#N)=NO1	831399635	583073158	/nfs/dbraw/zinc/07/31/58/583073158.db2.gz	PWFQYFNSUHTJIY-RQJHMYQMSA-N	0	0	195.222	0.775	10	30		ACEERN
CC(=O)CCN(C)C(=O)[C@@H](C)CC#N	831399765	583073187	/nfs/dbraw/zinc/07/31/87/583073187.db2.gz	QSNOBVZSOODNKN-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CCCCNC(=O)[C@H]1COC(=O)N1	831412985	583073199	/nfs/dbraw/zinc/07/31/99/583073199.db2.gz	SCOYNOKMEBKHRE-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1COC(=O)N1	831412986	583073229	/nfs/dbraw/zinc/07/32/29/583073229.db2.gz	SCOYNOKMEBKHRE-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N(C)CCC(C)=O	831399952	583073268	/nfs/dbraw/zinc/07/32/68/583073268.db2.gz	VKILHSLZCMQGBR-SNVBAGLBSA-N	0	0	199.250	0.361	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]1C(F)(F)F	831401979	583073298	/nfs/dbraw/zinc/07/32/98/583073298.db2.gz	PSJRPDXTDVDYEE-NTSWFWBYSA-N	0	0	191.152	0.934	10	30		ACEERN
C[C@@H]1CC(NC(=O)[C@H](C)CC#N)=NO1	831399634	583073308	/nfs/dbraw/zinc/07/33/08/583073308.db2.gz	PWFQYFNSUHTJIY-RNFRBKRXSA-N	0	0	195.222	0.775	10	30		ACEERN
CCON(CC)C(=O)CC#N	831466936	583073688	/nfs/dbraw/zinc/07/36/88/583073688.db2.gz	ATDQLFKKIJYYSM-UHFFFAOYSA-N	0	0	156.185	0.700	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H](CO)C1CC1	831587012	583074327	/nfs/dbraw/zinc/07/43/27/583074327.db2.gz	GTUAOYNRLHBNPU-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H](CO)C1CC1	831587013	583074447	/nfs/dbraw/zinc/07/44/47/583074447.db2.gz	GTUAOYNRLHBNPU-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@H](CO)C1CC1	831587007	583074632	/nfs/dbraw/zinc/07/46/32/583074632.db2.gz	GTUAOYNRLHBNPU-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C(CO)C(=O)N1OC2CCC1CC2	831509037	583074723	/nfs/dbraw/zinc/07/47/23/583074723.db2.gz	DUMKTWRFFWRHKO-UHFFFAOYSA-N	0	0	197.234	0.620	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H](CO)C1CC1	831587010	583074736	/nfs/dbraw/zinc/07/47/36/583074736.db2.gz	GTUAOYNRLHBNPU-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
CC(C)C#CC(=O)NC(C)(C)[C@H](C)O	831523461	583074744	/nfs/dbraw/zinc/07/47/44/583074744.db2.gz	CQOCQDXDNBBHPF-VIFPVBQESA-N	0	0	197.278	0.921	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N[C@@H]1C[C@H]1C	831547713	583074767	/nfs/dbraw/zinc/07/47/67/583074767.db2.gz	UTVJOZNKOIISKS-HRDYMLBCSA-N	0	0	181.235	0.549	10	30		ACEERN
CC(C)C#CC(=O)NC(C)(C)[C@@H](C)O	831523460	583074822	/nfs/dbraw/zinc/07/48/22/583074822.db2.gz	CQOCQDXDNBBHPF-SECBINFHSA-N	0	0	197.278	0.921	10	30		ACEERN
CC(C)C#CC(=O)N1CC(CCO)C1	831711205	583075453	/nfs/dbraw/zinc/07/54/53/583075453.db2.gz	BTIKNLNERJODKQ-UHFFFAOYSA-N	0	0	195.262	0.487	10	30		ACEERN
C#C[C@H](NC(=O)C[C@H](O)CC)C(C)C	831733159	583075555	/nfs/dbraw/zinc/07/55/55/583075555.db2.gz	HOFNNIFLAAYIJP-ZJUUUORDSA-N	0	0	197.278	0.921	10	30		ACEERN
C#C[C@H](NC(=O)C[C@@H](O)CC)C(C)C	831733019	583075642	/nfs/dbraw/zinc/07/56/42/583075642.db2.gz	HOFNNIFLAAYIJP-UWVGGRQHSA-N	0	0	197.278	0.921	10	30		ACEERN
C#C[C@@H](NC(=O)C[C@H](O)CC)C(C)C	831733017	583075750	/nfs/dbraw/zinc/07/57/50/583075750.db2.gz	HOFNNIFLAAYIJP-NXEZZACHSA-N	0	0	197.278	0.921	10	30		ACEERN
C#C[C@@H](NC(=O)C[C@@H](O)CC)C(C)C	831733158	583075757	/nfs/dbraw/zinc/07/57/57/583075757.db2.gz	HOFNNIFLAAYIJP-VHSXEESVSA-N	0	0	197.278	0.921	10	30		ACEERN
CC#CC(=O)N1CC2(CCOCC2)C1	831868165	583076195	/nfs/dbraw/zinc/07/61/95/583076195.db2.gz	QHPCBYDOEOFYQR-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@H](OC)C1	832431028	583078122	/nfs/dbraw/zinc/07/81/22/583078122.db2.gz	JTMDOOVLIBJLBF-GUBZILKMSA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@H](CC#N)C(=O)NOCC(F)F	832185015	583077039	/nfs/dbraw/zinc/07/70/39/583077039.db2.gz	CLYBXOZVZFDHHC-RXMQYKEDSA-N	0	0	192.165	0.849	10	30		ACEERN
CC(C)C#CC(=O)N1CC(CO)C1	832081940	583077074	/nfs/dbraw/zinc/07/70/74/583077074.db2.gz	SAKVTNNXOIKDKA-UHFFFAOYSA-N	0	0	181.235	0.097	10	30		ACEERN
C[C@@H](CC#N)C(=O)NOCC(F)F	832185016	583077173	/nfs/dbraw/zinc/07/71/73/583077173.db2.gz	CLYBXOZVZFDHHC-YFKPBYRVSA-N	0	0	192.165	0.849	10	30		ACEERN
C#CCOCCNC(=O)[C@@H](C)CC#N	832107524	583077181	/nfs/dbraw/zinc/07/71/81/583077181.db2.gz	CTJSNYFGHJVNFS-VIFPVBQESA-N	0	0	194.234	0.302	10	30		ACEERN
C#CCOCCNC(=O)[C@H](C)CC#N	832107523	583077220	/nfs/dbraw/zinc/07/72/20/583077220.db2.gz	CTJSNYFGHJVNFS-SECBINFHSA-N	0	0	194.234	0.302	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C#CC(C)C	832153784	583077226	/nfs/dbraw/zinc/07/72/26/583077226.db2.gz	FHPYZIPIKYUGII-JTQLQIEISA-N	0	0	195.262	0.699	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C#CC(C)C	832153785	583077312	/nfs/dbraw/zinc/07/73/12/583077312.db2.gz	FHPYZIPIKYUGII-SNVBAGLBSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)CC#N	832430385	583077701	/nfs/dbraw/zinc/07/77/01/583077701.db2.gz	CJAYUHTUMLAPJN-YUMQZZPRSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](C)CC#N	832430283	583077702	/nfs/dbraw/zinc/07/77/02/583077702.db2.gz	CJAYUHTUMLAPJN-JGVFFNPUSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@@H](OC)C1	832431032	583077718	/nfs/dbraw/zinc/07/77/18/583077718.db2.gz	JTMDOOVLIBJLBF-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@H](OC)C1	832431026	583077749	/nfs/dbraw/zinc/07/77/49/583077749.db2.gz	JTMDOOVLIBJLBF-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@@H](OC)C1	832431030	583077787	/nfs/dbraw/zinc/07/77/87/583077787.db2.gz	JTMDOOVLIBJLBF-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](C)CC#N	832430282	583077844	/nfs/dbraw/zinc/07/78/44/583077844.db2.gz	CJAYUHTUMLAPJN-HTQZYQBOSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)CC#N	832430384	583078269	/nfs/dbraw/zinc/07/82/69/583078269.db2.gz	CJAYUHTUMLAPJN-SFYZADRCSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@H](C)NC(=O)C#CC(C)C	832430475	583078276	/nfs/dbraw/zinc/07/82/76/583078276.db2.gz	FCIDDJBWCYKXLO-VIFPVBQESA-N	0	0	163.220	0.784	10	30		ACEERN
C#C[C@@H](C)NC(=O)C#CC(C)C	832430474	583078299	/nfs/dbraw/zinc/07/82/99/583078299.db2.gz	FCIDDJBWCYKXLO-SECBINFHSA-N	0	0	163.220	0.784	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1CCCN1C=O	832501857	583078936	/nfs/dbraw/zinc/07/89/36/583078936.db2.gz	CWHHDYDJHBRZNK-SECBINFHSA-N	0	0	196.250	0.252	10	30		ACEERN
C=CCN(C)C(=O)c1cn(C)c(=O)[nH]1	832502292	583079020	/nfs/dbraw/zinc/07/90/20/583079020.db2.gz	JIYSUNYEPKFBHO-UHFFFAOYSA-N	0	0	195.222	0.384	10	30		ACEERN
C=CCN(C)C(=O)[C@@H]1CCCN1C=O	832501858	583079313	/nfs/dbraw/zinc/07/93/13/583079313.db2.gz	CWHHDYDJHBRZNK-VIFPVBQESA-N	0	0	196.250	0.252	10	30		ACEERN
C=CC(C)(C)CCCNC(=O)C(N)=O	832710530	583080091	/nfs/dbraw/zinc/08/00/91/583080091.db2.gz	JBRXKLDPEOIKPW-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CC(C)(C)CO1	832804448	583080308	/nfs/dbraw/zinc/08/03/08/583080308.db2.gz	YMYGLKDJQVGJTD-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1C[C@@H](C)[C@@H]1C	832887877	583080600	/nfs/dbraw/zinc/08/06/00/583080600.db2.gz	BGOMSACFBAIKMS-KXUCPTDWSA-N	0	0	195.262	0.892	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1C[C@@H](C)[C@H]1C	832887883	583080660	/nfs/dbraw/zinc/08/06/60/583080660.db2.gz	BGOMSACFBAIKMS-OPRDCNLKSA-N	0	0	195.262	0.892	10	30		ACEERN
CC#CC(=O)NC[C@H]1CC(C)(C)CO1	832804447	583080663	/nfs/dbraw/zinc/08/06/63/583080663.db2.gz	YMYGLKDJQVGJTD-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1C[C@H](C)[C@@H]1C	832887880	583081002	/nfs/dbraw/zinc/08/10/02/583081002.db2.gz	BGOMSACFBAIKMS-LPEHRKFASA-N	0	0	195.262	0.892	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1C[C@H](C)[C@H]1C	832887875	583081038	/nfs/dbraw/zinc/08/10/38/583081038.db2.gz	BGOMSACFBAIKMS-IVZWLZJFSA-N	0	0	195.262	0.892	10	30		ACEERN
CON=CC(=O)N1C[C@H](F)[C@H](F)C1	833778502	583083255	/nfs/dbraw/zinc/08/32/55/583083255.db2.gz	FMSLLDGKIKRKSJ-OLQVQODUSA-N	0	0	192.165	0.137	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)CC#N	834320238	583084483	/nfs/dbraw/zinc/08/44/83/583084483.db2.gz	GUJKZDATZHHIHE-MRVPVSSYSA-N	0	0	164.208	0.628	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)CC#N	834320239	583084888	/nfs/dbraw/zinc/08/48/88/583084888.db2.gz	GUJKZDATZHHIHE-QMMMGPOBSA-N	0	0	164.208	0.628	10	30		ACEERN
C#CCN(C)C(=O)c1conc1CC	834320171	583084929	/nfs/dbraw/zinc/08/49/29/583084929.db2.gz	DRSMOIZIDAYKRO-UHFFFAOYSA-N	0	0	192.218	0.942	10	30		ACEERN
C#CCN(C)C(=O)c1nccnc1C	834320218	583084965	/nfs/dbraw/zinc/08/49/65/583084965.db2.gz	GKVBMFJWCBMIHS-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCN(C)C(=O)[C@](C)(O)C=C	834320285	583085588	/nfs/dbraw/zinc/08/55/88/583085588.db2.gz	HWAWLSOELIBKIV-SECBINFHSA-N	0	0	167.208	0.015	10	30		ACEERN
C#CCN(C)C(=O)[C@@](C)(O)C=C	834320286	583085318	/nfs/dbraw/zinc/08/53/18/583085318.db2.gz	HWAWLSOELIBKIV-VIFPVBQESA-N	0	0	167.208	0.015	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]2CCC[C@H]2O1	834422955	583085399	/nfs/dbraw/zinc/08/53/99/583085399.db2.gz	WSFPDYHIKGYISK-LPEHRKFASA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]2CCC[C@H]2O1	834422954	583085524	/nfs/dbraw/zinc/08/55/24/583085524.db2.gz	WSFPDYHIKGYISK-KXUCPTDWSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@@H](OC)C1	834320279	583085575	/nfs/dbraw/zinc/08/55/75/583085575.db2.gz	HTOACBROGGWLOX-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@H](OC)C1	834320280	583085675	/nfs/dbraw/zinc/08/56/75/583085675.db2.gz	HTOACBROGGWLOX-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC(C)=NO1	834320251	583085730	/nfs/dbraw/zinc/08/57/30/583085730.db2.gz	GYLFPZUGJLBDGK-QMMMGPOBSA-N	0	0	180.207	0.243	10	30		ACEERN
C#CCNC(=O)CCN1CC(C)(F)C1	834374487	583085775	/nfs/dbraw/zinc/08/57/75/583085775.db2.gz	SSDUCOZYEAZUAA-UHFFFAOYSA-N	0	0	198.241	0.170	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]2CCC[C@@H]2O1	834422956	583085837	/nfs/dbraw/zinc/08/58/37/583085837.db2.gz	WSFPDYHIKGYISK-UTLUCORTSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@H](OC)C1	834320278	583085884	/nfs/dbraw/zinc/08/58/84/583085884.db2.gz	HTOACBROGGWLOX-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC(C)=NO1	834320250	583085886	/nfs/dbraw/zinc/08/58/86/583085886.db2.gz	GYLFPZUGJLBDGK-MRVPVSSYSA-N	0	0	180.207	0.243	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@@H](OC)C1	834320277	583085948	/nfs/dbraw/zinc/08/59/48/583085948.db2.gz	HTOACBROGGWLOX-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]2CCC[C@@H]2O1	834422953	583085975	/nfs/dbraw/zinc/08/59/75/583085975.db2.gz	WSFPDYHIKGYISK-GUBZILKMSA-N	0	0	193.246	0.693	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](O)C=C	834551837	583086127	/nfs/dbraw/zinc/08/61/27/583086127.db2.gz	AVTRVMZONGKFKA-YUMQZZPRSA-N	0	0	167.208	0.013	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	834552443	583086133	/nfs/dbraw/zinc/08/61/33/583086133.db2.gz	LEKKZYKBPCIUTF-IMSYWVGJSA-N	0	0	193.246	0.359	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H](O)C=C	834551836	583086136	/nfs/dbraw/zinc/08/61/36/583086136.db2.gz	AVTRVMZONGKFKA-SFYZADRCSA-N	0	0	167.208	0.013	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H]1CC(C)=NO1	834552044	583086219	/nfs/dbraw/zinc/08/62/19/583086219.db2.gz	DRIHDXIZUWDAMU-BDAKNGLRSA-N	0	0	194.234	0.631	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1CC(C)=NO1	834552045	583086391	/nfs/dbraw/zinc/08/63/91/583086391.db2.gz	DRIHDXIZUWDAMU-DTWKUNHWSA-N	0	0	194.234	0.631	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H]1CC(C)=NO1	834552047	583086428	/nfs/dbraw/zinc/08/64/28/583086428.db2.gz	DRIHDXIZUWDAMU-RKDXNWHRSA-N	0	0	194.234	0.631	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1ncc[nH]1	834551826	583086533	/nfs/dbraw/zinc/08/65/33/583086533.db2.gz	ARIISUDXWGMMPJ-ZETCQYMHSA-N	0	0	177.207	0.503	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	834552442	583086572	/nfs/dbraw/zinc/08/65/72/583086572.db2.gz	LEKKZYKBPCIUTF-AXTSPUMRSA-N	0	0	193.246	0.359	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1n[nH]cc1C	834439617	583086579	/nfs/dbraw/zinc/08/65/79/583086579.db2.gz	HXCUXHDAFYOGOT-SECBINFHSA-N	0	0	195.222	0.594	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1ncc[nH]1	834551825	583086608	/nfs/dbraw/zinc/08/66/08/583086608.db2.gz	ARIISUDXWGMMPJ-SSDOTTSWSA-N	0	0	177.207	0.503	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](O)C=C	834551835	583086641	/nfs/dbraw/zinc/08/66/41/583086641.db2.gz	AVTRVMZONGKFKA-JGVFFNPUSA-N	0	0	167.208	0.013	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1n[nH]cc1C	834439618	583086674	/nfs/dbraw/zinc/08/66/74/583086674.db2.gz	HXCUXHDAFYOGOT-VIFPVBQESA-N	0	0	195.222	0.594	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1CC(C)=NO1	834552046	583086731	/nfs/dbraw/zinc/08/67/31/583086731.db2.gz	DRIHDXIZUWDAMU-IUCAKERBSA-N	0	0	194.234	0.631	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H](O)C=C	834551834	583086809	/nfs/dbraw/zinc/08/68/09/583086809.db2.gz	AVTRVMZONGKFKA-HTQZYQBOSA-N	0	0	167.208	0.013	10	30		ACEERN
CO[C@@H]1CC[C@@H](C(=O)NCCC#N)C1	834652055	583087025	/nfs/dbraw/zinc/08/70/25/583087025.db2.gz	ILCJBQZZLIWHSS-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@H]1CC[C@@H](C(=O)NCCC#N)C1	834652052	583087117	/nfs/dbraw/zinc/08/71/17/583087117.db2.gz	ILCJBQZZLIWHSS-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCC#N	834652373	583087054	/nfs/dbraw/zinc/08/70/54/583087054.db2.gz	OWTSWBBYCFGTBA-ZETCQYMHSA-N	0	0	165.196	0.566	10	30		ACEERN
CO[C@H]1CC[C@H](C(=O)NCCC#N)C1	834652054	583087065	/nfs/dbraw/zinc/08/70/65/583087065.db2.gz	ILCJBQZZLIWHSS-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCC#N	834652364	583087102	/nfs/dbraw/zinc/08/71/02/583087102.db2.gz	OWTSWBBYCFGTBA-SSDOTTSWSA-N	0	0	165.196	0.566	10	30		ACEERN
CO[C@@H]1CC[C@H](C(=O)NCCC#N)C1	834652053	583087112	/nfs/dbraw/zinc/08/71/12/583087112.db2.gz	ILCJBQZZLIWHSS-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H]1CC(=NN2CCOCC2)[C@@H](C)O1	834917306	583087265	/nfs/dbraw/zinc/08/72/65/583087265.db2.gz	FPNHSHCPNDDQGV-RKDXNWHRSA-N	0	0	198.266	0.872	10	30		ACEERN
CON=Cc1ccnc(OC)n1	834938184	583087349	/nfs/dbraw/zinc/08/73/49/583087349.db2.gz	FDBNOLDBCBVOTK-UHFFFAOYSA-N	0	0	167.168	0.466	10	30		ACEERN
C[C@H]1CC(=NN2CCOCC2)[C@@H](C)O1	834917304	583087528	/nfs/dbraw/zinc/08/75/28/583087528.db2.gz	FPNHSHCPNDDQGV-DTWKUNHWSA-N	0	0	198.266	0.872	10	30		ACEERN
FC1(F)CC1=CNN1CCOCC1	834917278	583087607	/nfs/dbraw/zinc/08/76/07/583087607.db2.gz	DTAVYKOYSBXYRX-SSDOTTSWSA-N	0	0	190.193	0.960	10	30		ACEERN
C=CCNC(=O)NOCC=C	834917324	583087649	/nfs/dbraw/zinc/08/76/49/583087649.db2.gz	GIIMZJZTMXVCBB-UHFFFAOYSA-N	0	0	156.185	0.589	10	30		ACEERN
CC1(C)COCC1=NN1CCOCC1	834917516	583087659	/nfs/dbraw/zinc/08/76/59/583087659.db2.gz	JGNMJAQAFQMBOS-UHFFFAOYSA-N	0	0	198.266	0.731	10	30		ACEERN
CNC(=S)NNC=C1CC1(F)F	834917088	583087690	/nfs/dbraw/zinc/08/76/90/583087690.db2.gz	XDZURFBVWJJVRR-SCSAIBSYSA-N	0	0	193.222	0.721	10	30		ACEERN
C[C@H]1CC(=NN2CCOCC2)[C@H](C)O1	834917305	583087752	/nfs/dbraw/zinc/08/77/52/583087752.db2.gz	FPNHSHCPNDDQGV-IUCAKERBSA-N	0	0	198.266	0.872	10	30		ACEERN
CNC(=S)NNC=C1CC1(F)F	834917087	583087785	/nfs/dbraw/zinc/08/77/85/583087785.db2.gz	XDZURFBVWJJVRR-BYPYZUCNSA-N	0	0	193.222	0.721	10	30		ACEERN
CC(C)C#CC(=O)N[C@@H]1[C@H]2COC[C@H]21	834845364	583087788	/nfs/dbraw/zinc/08/77/88/583087788.db2.gz	ZFPDPNBODNGYCW-JZYVYDRUSA-N	0	0	193.246	0.407	10	30		ACEERN
C[C@@H]1O[C@H](C)CC1=NN1CCOCC1	834917303	583087801	/nfs/dbraw/zinc/08/78/01/583087801.db2.gz	FPNHSHCPNDDQGV-BDAKNGLRSA-N	0	0	198.266	0.872	10	30		ACEERN
FC1(F)CC1=CNN1CCOCC1	834917279	583087819	/nfs/dbraw/zinc/08/78/19/583087819.db2.gz	DTAVYKOYSBXYRX-ZETCQYMHSA-N	0	0	190.193	0.960	10	30		ACEERN
CCON=Cc1ccnc(OC)n1	834936690	583088152	/nfs/dbraw/zinc/08/81/52/583088152.db2.gz	BPJAEALWLVWTEO-UHFFFAOYSA-N	0	0	181.195	0.856	10	30		ACEERN
CCON=Cc1c(C)nnn1CC	834936733	583088173	/nfs/dbraw/zinc/08/81/73/583088173.db2.gz	CEJFCXUBLRALHC-UHFFFAOYSA-N	0	0	182.227	0.977	10	30		ACEERN
CCON=C(C)c1cn(C)nn1	834936692	583088287	/nfs/dbraw/zinc/08/82/87/583088287.db2.gz	BSSBMDAEBDGSEX-UHFFFAOYSA-N	0	0	168.200	0.576	10	30		ACEERN
CCn1nc(C)c(C=NOC)n1	834938008	583088404	/nfs/dbraw/zinc/08/84/04/583088404.db2.gz	CSWJNAMAXXFPLL-UHFFFAOYSA-N	0	0	168.200	0.587	10	30		ACEERN
COCCON=C(C)c1cnn(C)n1	834962017	583088763	/nfs/dbraw/zinc/08/87/63/583088763.db2.gz	GEMHKNYDJMHDIK-UHFFFAOYSA-N	0	0	198.226	0.202	10	30		ACEERN
C[C@H](O)CNN=C1COCC1(C)C	834982665	583088783	/nfs/dbraw/zinc/08/87/83/583088783.db2.gz	IVLLXEALVLYNBR-ZETCQYMHSA-N	0	0	186.255	0.369	10	30		ACEERN
C[C@@H]1CC[C@@H](C)C(N=NCC(N)=O)C1	834968093	583088795	/nfs/dbraw/zinc/08/87/95/583088795.db2.gz	CYMUMKHMQXSWAR-HTQZYQBOSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H](O)CNN=C1COCC1(C)C	834982664	583088804	/nfs/dbraw/zinc/08/88/04/583088804.db2.gz	IVLLXEALVLYNBR-SSDOTTSWSA-N	0	0	186.255	0.369	10	30		ACEERN
C[C@H](CO)NN=C1COCC1(C)C	834962983	583088816	/nfs/dbraw/zinc/08/88/16/583088816.db2.gz	ALXYIGNCSYWBBE-SSDOTTSWSA-N	0	0	186.255	0.369	10	30		ACEERN
C[C@H]1CC[C@H](C)C(=NNCC(N)=O)C1	834968096	583088820	/nfs/dbraw/zinc/08/88/20/583088820.db2.gz	CYMUMKHMQXSWAR-YUMQZZPRSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@H]1CC[C@@H](C)CC1=NNCC(N)=O	834968095	583088987	/nfs/dbraw/zinc/08/89/87/583088987.db2.gz	CYMUMKHMQXSWAR-SFYZADRCSA-N	0	0	197.282	0.873	10	30		ACEERN
C[C@@H](CO)NN=C1COCC1(C)C	834962985	583089019	/nfs/dbraw/zinc/08/90/19/583089019.db2.gz	ALXYIGNCSYWBBE-ZETCQYMHSA-N	0	0	186.255	0.369	10	30		ACEERN
C[C@H]1CC[C@@H](C)C(=NNCC(N)=O)C1	834968094	583089022	/nfs/dbraw/zinc/08/90/22/583089022.db2.gz	CYMUMKHMQXSWAR-JGVFFNPUSA-N	0	0	197.282	0.873	10	30		ACEERN
CC(Cc1ccoc1)N=NCC(N)=O	834968101	583089038	/nfs/dbraw/zinc/08/90/38/583089038.db2.gz	DDWKQLYAJQQVSL-UHFFFAOYSA-N	0	0	195.222	0.273	10	30		ACEERN
NC(=O)CNN=C1CCCC12CCC2	834968548	583089313	/nfs/dbraw/zinc/08/93/13/583089313.db2.gz	KQUCIEFIDSBJCT-UHFFFAOYSA-N	0	0	195.266	0.772	10	30		ACEERN
CC(CC(C)(C)C)=NNCC(N)=O	834970116	583089476	/nfs/dbraw/zinc/08/94/76/583089476.db2.gz	XRHNLLXUUSTVQJ-UHFFFAOYSA-N	0	0	185.271	0.873	10	30		ACEERN
C=CCNN=C(C)c1cnn(C)n1	834976927	583089499	/nfs/dbraw/zinc/08/94/99/583089499.db2.gz	CRFJNRVTTFZGCW-UHFFFAOYSA-N	0	0	179.227	0.315	10	30		ACEERN
Cc1cc(C=NOCC(N)=O)cs1	834969665	583089568	/nfs/dbraw/zinc/08/95/68/583089568.db2.gz	WWCHYLRLKABTOM-UHFFFAOYSA-N	0	0	198.247	0.892	10	30		ACEERN
CC(Cc1ccoc1)N=NCCO	834982917	583090112	/nfs/dbraw/zinc/09/01/12/583090112.db2.gz	NRADLLHLRRPGRW-UHFFFAOYSA-N	0	0	182.223	0.780	10	30		ACEERN
CC1(C)COCC1=NN[C@H]1CCOC1	834978485	583090144	/nfs/dbraw/zinc/09/01/44/583090144.db2.gz	UGTVBOCCLXUVBH-QMMMGPOBSA-N	0	0	198.266	0.777	10	30		ACEERN
C=C(C)CNN=C(C)c1cn(C)nn1	834979680	583090203	/nfs/dbraw/zinc/09/02/03/583090203.db2.gz	LHJWPXYXAYJTQP-UHFFFAOYSA-N	0	0	193.254	0.705	10	30		ACEERN
C=C(C)CNN=C1CCNC(=O)CC1	834980773	583090219	/nfs/dbraw/zinc/09/02/19/583090219.db2.gz	UDRPYHIHRGOSJJ-UHFFFAOYSA-N	0	0	195.266	0.808	10	30		ACEERN
CC1(C)COCC1N=Nc1nc[nH]n1	834980525	583090286	/nfs/dbraw/zinc/09/02/86/583090286.db2.gz	YSRNVSLDBZWYGS-UHFFFAOYSA-N	0	0	195.226	0.629	10	30		ACEERN
CC1(C)COCC1=NN[C@@H]1CCOC1	834978483	583090313	/nfs/dbraw/zinc/09/03/13/583090313.db2.gz	UGTVBOCCLXUVBH-MRVPVSSYSA-N	0	0	198.266	0.777	10	30		ACEERN
CC(=NOCC1CC1)c1cnn(C)n1	834981893	583090318	/nfs/dbraw/zinc/09/03/18/583090318.db2.gz	DOHLYRXZRMFETM-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
Cc1cc(C=NNCCO)cs1	834982628	583090384	/nfs/dbraw/zinc/09/03/84/583090384.db2.gz	HHZLDKLNLFSBSM-UHFFFAOYSA-N	0	0	184.264	0.972	10	30		ACEERN
C=C(C)CNN=C(C)c1cnn(C)n1	834981087	583090391	/nfs/dbraw/zinc/09/03/91/583090391.db2.gz	XLOTVSXTGVIWHF-UHFFFAOYSA-N	0	0	193.254	0.705	10	30		ACEERN
CC(C)ON=C1C(=O)OC[C@@H]1C	834999951	583090889	/nfs/dbraw/zinc/09/08/89/583090889.db2.gz	GILLYGXZLYGROW-LURJTMIESA-N	0	0	171.196	0.960	10	30		ACEERN
CC(C)ON=C1C(=O)OC[C@H]1C	834999953	583091052	/nfs/dbraw/zinc/09/10/52/583091052.db2.gz	GILLYGXZLYGROW-ZCFIWIBFSA-N	0	0	171.196	0.960	10	30		ACEERN
C#CCNN=C1CCO[C@H](C)C1	835007795	583091819	/nfs/dbraw/zinc/09/18/19/583091819.db2.gz	BUOIMDNRHVRXGC-MRVPVSSYSA-N	0	0	166.224	0.764	10	30		ACEERN
C#CCNN=C(C)c1cnn(C)c1	835007674	583091823	/nfs/dbraw/zinc/09/18/23/583091823.db2.gz	BURDFTSMGVGFPR-UHFFFAOYSA-N	0	0	176.223	0.367	10	30		ACEERN
C#CCNN=C1COCC1(C)C	835006909	583091900	/nfs/dbraw/zinc/09/19/00/583091900.db2.gz	KVUQQOQCUACFGQ-UHFFFAOYSA-N	0	0	166.224	0.622	10	30		ACEERN
C#CCNN=C1CCO[C@H]1C	835007682	583092060	/nfs/dbraw/zinc/09/20/60/583092060.db2.gz	CGZPOQQEQFXQOK-ZETCQYMHSA-N	0	0	152.197	0.374	10	30		ACEERN
C#CCNN=C1CCO[C@@H]1C	835007680	583092079	/nfs/dbraw/zinc/09/20/79/583092079.db2.gz	CGZPOQQEQFXQOK-SSDOTTSWSA-N	0	0	152.197	0.374	10	30		ACEERN
C#CCNN=C1CCO[C@@H](C)C1	835007796	583092140	/nfs/dbraw/zinc/09/21/40/583092140.db2.gz	BUOIMDNRHVRXGC-QMMMGPOBSA-N	0	0	166.224	0.764	10	30		ACEERN
CC(C)ON=C1CCS(=O)(=O)C1	835003964	583092143	/nfs/dbraw/zinc/09/21/43/583092143.db2.gz	DLERLWGIPYUPGQ-UHFFFAOYSA-N	0	0	191.252	0.586	10	30		ACEERN
C#CCNN=C1CCn2cccc21	835006662	583092155	/nfs/dbraw/zinc/09/21/55/583092155.db2.gz	BKZCYUXMBACEAM-UHFFFAOYSA-N	0	0	173.219	0.819	10	30		ACEERN
C#CCNN=C1CCCOCC1	835007785	583092269	/nfs/dbraw/zinc/09/22/69/583092269.db2.gz	BALDMLMMGRFSCX-UHFFFAOYSA-N	0	0	166.224	0.766	10	30		ACEERN
C#CCNN=Cc1conc1C	835008948	583092561	/nfs/dbraw/zinc/09/25/61/583092561.db2.gz	RJNMGQZOWGIHDR-UHFFFAOYSA-N	0	0	163.180	0.540	10	30		ACEERN
C#CCNN=C(C)[C@@H]1CCOC1	835007826	583092641	/nfs/dbraw/zinc/09/26/41/583092641.db2.gz	HESAOFRYIHVDNQ-SECBINFHSA-N	0	0	166.224	0.622	10	30		ACEERN
C#CCNN=C1CCCc2n[nH]cc21	835009204	583092695	/nfs/dbraw/zinc/09/26/95/583092695.db2.gz	VKUWXKDTLUOHTC-UHFFFAOYSA-N	0	0	188.234	0.673	10	30		ACEERN
C#CCNN=C1CCCc2c[nH]nc21	835009123	583092748	/nfs/dbraw/zinc/09/27/48/583092748.db2.gz	UOTXPGTZMQEHNJ-UHFFFAOYSA-N	0	0	188.234	0.673	10	30		ACEERN
C#CCNN=C1CCOC[C@@H]1C	835008428	583092849	/nfs/dbraw/zinc/09/28/49/583092849.db2.gz	FXFKFKXNEZJCCJ-QMMMGPOBSA-N	0	0	166.224	0.622	10	30		ACEERN
C#CCNN=C1CCOC[C@H]1C	835008426	583092922	/nfs/dbraw/zinc/09/29/22/583092922.db2.gz	FXFKFKXNEZJCCJ-MRVPVSSYSA-N	0	0	166.224	0.622	10	30		ACEERN
C#CCNN=C(C)[C@H]1CCOC1	835007828	583092926	/nfs/dbraw/zinc/09/29/26/583092926.db2.gz	HESAOFRYIHVDNQ-VIFPVBQESA-N	0	0	166.224	0.622	10	30		ACEERN
C=CCON=C(C)c1cnn(C)n1	835014352	583092929	/nfs/dbraw/zinc/09/29/29/583092929.db2.gz	GEAOFDSPHTUCOC-UHFFFAOYSA-N	0	0	180.211	0.742	10	30		ACEERN
C#CCNN=C(C)c1cn[nH]c1	835009245	583092996	/nfs/dbraw/zinc/09/29/96/583092996.db2.gz	YTVDRXZQJWMTEU-UHFFFAOYSA-N	0	0	162.196	0.357	10	30		ACEERN
COC(=O)[C@H](C)CC=Nn1ccnn1	835011094	583093268	/nfs/dbraw/zinc/09/32/68/583093268.db2.gz	JQYGQEQRBJZMMN-SSDOTTSWSA-N	0	0	196.210	0.311	10	30		ACEERN
C=CCON=Cc1cn(C)cn1	835013089	583093277	/nfs/dbraw/zinc/09/32/77/583093277.db2.gz	HFSBGRIXLXKVOR-UHFFFAOYSA-N	0	0	165.196	0.957	10	30		ACEERN
C(=Nn1ccnn1)[C@H]1CCSC1	835010505	583093286	/nfs/dbraw/zinc/09/32/86/583093286.db2.gz	BHBHLVVHBHUFOW-SSDOTTSWSA-N	0	0	182.252	0.865	10	30		ACEERN
FC1(F)CC1=CNn1ccnn1	835011200	583093305	/nfs/dbraw/zinc/09/33/05/583093305.db2.gz	KORVCNRRQIBRAF-RXMQYKEDSA-N	0	0	172.138	0.767	10	30		ACEERN
C[C@@H]1C[C@@H]1C=Nn1ccnn1	835011280	583093375	/nfs/dbraw/zinc/09/33/75/583093375.db2.gz	DCQLRIQIBVROSB-RNFRBKRXSA-N	0	0	150.185	0.768	10	30		ACEERN
C[C@H]1C[C@@H]1C=Nn1ccnn1	835011278	583093378	/nfs/dbraw/zinc/09/33/78/583093378.db2.gz	DCQLRIQIBVROSB-NKWVEPMBSA-N	0	0	150.185	0.768	10	30		ACEERN
COC(=O)[C@@H](C)CC=Nn1ccnn1	835011107	583093460	/nfs/dbraw/zinc/09/34/60/583093460.db2.gz	JQYGQEQRBJZMMN-ZETCQYMHSA-N	0	0	196.210	0.311	10	30		ACEERN
CC1(C=Nn2ccnn2)CC1	835010786	583093203	/nfs/dbraw/zinc/09/32/03/583093203.db2.gz	HKAAWJUNTPUDAI-UHFFFAOYSA-N	0	0	150.185	0.912	10	30		ACEERN
C=CCON=C1C(=O)OC[C@@H]1C	835012964	583093477	/nfs/dbraw/zinc/09/34/77/583093477.db2.gz	BVKOKSNGUINTNZ-LURJTMIESA-N	0	0	169.180	0.738	10	30		ACEERN
FC1(F)CC1=CNn1ccnn1	835011201	583093552	/nfs/dbraw/zinc/09/35/52/583093552.db2.gz	KORVCNRRQIBRAF-YFKPBYRVSA-N	0	0	172.138	0.767	10	30		ACEERN
C=CCON=C1CCN(C)C1=O	835012966	583093596	/nfs/dbraw/zinc/09/35/96/583093596.db2.gz	BYZVUMBIDKELRI-UHFFFAOYSA-N	0	0	168.196	0.407	10	30		ACEERN
C[C@H]1C[C@H]1C=Nn1ccnn1	835011276	583093616	/nfs/dbraw/zinc/09/36/16/583093616.db2.gz	DCQLRIQIBVROSB-BQBZGAKWSA-N	0	0	150.185	0.768	10	30		ACEERN
C(=Nn1ccnn1)[C@@H]1CCSC1	835010511	583093618	/nfs/dbraw/zinc/09/36/18/583093618.db2.gz	BHBHLVVHBHUFOW-ZETCQYMHSA-N	0	0	182.252	0.865	10	30		ACEERN
C=CCON=C(C)c1cn(C)nn1	835014191	583093635	/nfs/dbraw/zinc/09/36/35/583093635.db2.gz	BWSKQOXORVZHEM-UHFFFAOYSA-N	0	0	180.211	0.742	10	30		ACEERN
C[C@@H]1C[C@H]1C=Nn1ccnn1	835011282	583093647	/nfs/dbraw/zinc/09/36/47/583093647.db2.gz	DCQLRIQIBVROSB-RQJHMYQMSA-N	0	0	150.185	0.768	10	30		ACEERN
CCSCC=Nn1ccnn1	835010596	583093659	/nfs/dbraw/zinc/09/36/59/583093659.db2.gz	CVVSLEKTHNLZEV-UHFFFAOYSA-N	0	0	170.241	0.865	10	30		ACEERN
C=CCON=C1C(=O)OC[C@H]1C	835012965	583093754	/nfs/dbraw/zinc/09/37/54/583093754.db2.gz	BVKOKSNGUINTNZ-ZCFIWIBFSA-N	0	0	169.180	0.738	10	30		ACEERN
C=CCON=Cc1nccn1C	835015002	583094222	/nfs/dbraw/zinc/09/42/22/583094222.db2.gz	DQZXPPSGGQKYCX-UHFFFAOYSA-N	0	0	165.196	0.957	10	30		ACEERN
C=CCOC(=O)CCc1cnn(C)n1	835080452	583094561	/nfs/dbraw/zinc/09/45/61/583094561.db2.gz	SAOBQMJKGFPDLQ-UHFFFAOYSA-N	0	0	195.222	0.477	10	30		ACEERN
C#CCOC(=O)c1cnn2c1CCC2	835078151	583094593	/nfs/dbraw/zinc/09/45/93/583094593.db2.gz	DMFVNTOKSOAZFT-UHFFFAOYSA-N	0	0	190.202	0.619	10	30		ACEERN
C#CCOC(=O)CCC(C)(C)[N+](=O)[O-]	835078268	583094986	/nfs/dbraw/zinc/09/49/86/583094986.db2.gz	GNYODBPQCOPPJJ-UHFFFAOYSA-N	0	0	199.206	0.998	10	30		ACEERN
C#CCOC(=O)c1cn(C)nc1Cl	835078261	583095068	/nfs/dbraw/zinc/09/50/68/583095068.db2.gz	GKWWGTPBRHJZOB-UHFFFAOYSA-N	0	0	198.609	0.864	10	30		ACEERN
C#CCCOC(=O)[C@@H](C)OCC#C	835089601	583095467	/nfs/dbraw/zinc/09/54/67/583095467.db2.gz	IEYSYQDCVAIKBD-SECBINFHSA-N	0	0	180.203	0.591	10	30		ACEERN
C#CCCOC(=O)[C@H](C)OCC#C	835089602	583095479	/nfs/dbraw/zinc/09/54/79/583095479.db2.gz	IEYSYQDCVAIKBD-VIFPVBQESA-N	0	0	180.203	0.591	10	30		ACEERN
C#CCCCOC(=O)[C@H](C)OCC#C	835087073	583095511	/nfs/dbraw/zinc/09/55/11/583095511.db2.gz	FTXBYNRUVGITLG-JTQLQIEISA-N	0	0	194.230	0.981	10	30		ACEERN
C#CCCCOC(=O)[C@@H](C)OCC#C	835087074	583095549	/nfs/dbraw/zinc/09/55/49/583095549.db2.gz	FTXBYNRUVGITLG-SNVBAGLBSA-N	0	0	194.230	0.981	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@H](C)C#C	835177117	583096621	/nfs/dbraw/zinc/09/66/21/583096621.db2.gz	FOAVWSWJSAKDKN-RKDXNWHRSA-N	0	0	180.203	0.590	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@H](C)C#C	835177114	583096646	/nfs/dbraw/zinc/09/66/46/583096646.db2.gz	FOAVWSWJSAKDKN-BDAKNGLRSA-N	0	0	180.203	0.590	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@@H]1CCOC1	835141043	583096682	/nfs/dbraw/zinc/09/66/82/583096682.db2.gz	BGBOKQOIPMOIRE-RKDXNWHRSA-N	0	0	198.218	0.357	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@H]1CCOC1	835141040	583096725	/nfs/dbraw/zinc/09/67/25/583096725.db2.gz	BGBOKQOIPMOIRE-BDAKNGLRSA-N	0	0	198.218	0.357	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@H]1CCOC1	835141042	583096727	/nfs/dbraw/zinc/09/67/27/583096727.db2.gz	BGBOKQOIPMOIRE-IUCAKERBSA-N	0	0	198.218	0.357	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@@H](C)C#C	835177115	583096748	/nfs/dbraw/zinc/09/67/48/583096748.db2.gz	FOAVWSWJSAKDKN-DTWKUNHWSA-N	0	0	180.203	0.590	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@@H]1CCOC1	835141041	583096799	/nfs/dbraw/zinc/09/67/99/583096799.db2.gz	BGBOKQOIPMOIRE-DTWKUNHWSA-N	0	0	198.218	0.357	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@@H](C#N)CC	835210740	583097389	/nfs/dbraw/zinc/09/73/89/583097389.db2.gz	AGOKTLJUMYUUGM-RKDXNWHRSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@@H](C)C#C	835177116	583096949	/nfs/dbraw/zinc/09/69/49/583096949.db2.gz	FOAVWSWJSAKDKN-IUCAKERBSA-N	0	0	180.203	0.590	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCOC1(C)C	836189112	583101688	/nfs/dbraw/zinc/10/16/88/583101688.db2.gz	IBAWDSSZRGACIP-MRVPVSSYSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCO[C@H](C)C(=O)O[C@H](C#N)CC	835210737	583097308	/nfs/dbraw/zinc/09/73/08/583097308.db2.gz	AGOKTLJUMYUUGM-BDAKNGLRSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@H](C#N)CC	835210739	583097403	/nfs/dbraw/zinc/09/74/03/583097403.db2.gz	AGOKTLJUMYUUGM-IUCAKERBSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@@H](C)C(=O)O[C@@H](C#N)CC	835210738	583097493	/nfs/dbraw/zinc/09/74/93/583097493.db2.gz	AGOKTLJUMYUUGM-DTWKUNHWSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@H](C)C(=O)OC(C)(C)C#N	835223772	583097502	/nfs/dbraw/zinc/09/75/02/583097502.db2.gz	ACOGTPPTBBIHSX-MRVPVSSYSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@@H](C)C(=O)OC(C)(C)C#N	835223774	583098023	/nfs/dbraw/zinc/09/80/23/583098023.db2.gz	ACOGTPPTBBIHSX-QMMMGPOBSA-N	0	0	195.218	0.870	10	30		ACEERN
C#CCO[C@H](C)C(=O)OC1CC1	835334489	583098747	/nfs/dbraw/zinc/09/87/47/583098747.db2.gz	RQGBCZAPRYFSOV-SSDOTTSWSA-N	0	0	168.192	0.730	10	30		ACEERN
C#CCO[C@@H](C)C(=O)OC1CC1	835334490	583098830	/nfs/dbraw/zinc/09/88/30/583098830.db2.gz	RQGBCZAPRYFSOV-ZETCQYMHSA-N	0	0	168.192	0.730	10	30		ACEERN
C=C(CC)COC(=O)CO	835660677	583099473	/nfs/dbraw/zinc/09/94/73/583099473.db2.gz	BFZDIZAYHDKYET-UHFFFAOYSA-N	0	0	144.170	0.488	10	30		ACEERN
C#CCNC(=O)N1CCC[C@H](O)[C@@H]1C	836190059	583101260	/nfs/dbraw/zinc/10/12/60/583101260.db2.gz	WSYYYNYAUDYTMM-IUCAKERBSA-N	0	0	196.250	0.174	10	30		ACEERN
N#CC1CN(C(=O)N2CCCC2)C1	836212918	583101413	/nfs/dbraw/zinc/10/14/13/583101413.db2.gz	AGERNRMNVNIGHK-UHFFFAOYSA-N	0	0	179.223	0.658	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCOC1(C)C	836189119	583101429	/nfs/dbraw/zinc/10/14/29/583101429.db2.gz	IBAWDSSZRGACIP-QMMMGPOBSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](F)C1	836188702	583101483	/nfs/dbraw/zinc/10/14/83/583101483.db2.gz	BXKYLSRLDANECI-SSDOTTSWSA-N	0	0	170.187	0.373	10	30		ACEERN
C#CCNC(=O)NC[C@@H]1C[C@H]1C1CC1	836189527	583101492	/nfs/dbraw/zinc/10/14/92/583101492.db2.gz	OWBJGUCJXQVFCZ-UWVGGRQHSA-N	0	0	192.262	0.965	10	30		ACEERN
C#CCNC(=O)N[C@H]1COCC1(C)C	836189586	583101566	/nfs/dbraw/zinc/10/15/66/583101566.db2.gz	PTASNWSGFOKFBQ-QMMMGPOBSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](F)C1	836188703	583101629	/nfs/dbraw/zinc/10/16/29/583101629.db2.gz	BXKYLSRLDANECI-ZETCQYMHSA-N	0	0	170.187	0.373	10	30		ACEERN
C#CCNC(=O)N1CCC[C@@H](O)[C@H]1C	836190062	583101664	/nfs/dbraw/zinc/10/16/64/583101664.db2.gz	WSYYYNYAUDYTMM-RKDXNWHRSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CCNC(=O)N[C@@H]1COCC1(C)C	836189585	583101667	/nfs/dbraw/zinc/10/16/67/583101667.db2.gz	PTASNWSGFOKFBQ-MRVPVSSYSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)NCC[C@@H](C)F	836189680	583101726	/nfs/dbraw/zinc/10/17/26/583101726.db2.gz	REFPIVWUFKNDNW-SSDOTTSWSA-N	0	0	172.203	0.667	10	30		ACEERN
C#CCNC(=O)NCC[C@H](C)F	836189683	583101845	/nfs/dbraw/zinc/10/18/45/583101845.db2.gz	REFPIVWUFKNDNW-ZETCQYMHSA-N	0	0	172.203	0.667	10	30		ACEERN
C=C(C)CCNC(=O)NOC	836578981	583102320	/nfs/dbraw/zinc/10/23/20/583102320.db2.gz	ASSYYLCMHFEPNN-UHFFFAOYSA-N	0	0	158.201	0.813	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](SC)C1	836795522	583102200	/nfs/dbraw/zinc/10/22/00/583102200.db2.gz	FYCIKPSLWYSYGV-MRVPVSSYSA-N	0	0	183.276	0.974	10	30		ACEERN
CC#CC(=O)N1CC[C@H](SC)C1	836795523	583102213	/nfs/dbraw/zinc/10/22/13/583102213.db2.gz	FYCIKPSLWYSYGV-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
C=C1CC(C)(C(=O)Nn2cnnc2)C1	867191983	583102523	/nfs/dbraw/zinc/10/25/23/583102523.db2.gz	LHYBQHPCDOWCON-UHFFFAOYSA-N	0	0	192.222	0.705	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1COC(=O)N1	836824839	583103478	/nfs/dbraw/zinc/10/34/78/583103478.db2.gz	MZCWWNINGMROSF-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H]1COC(=O)N1	836824840	583103513	/nfs/dbraw/zinc/10/35/13/583103513.db2.gz	MZCWWNINGMROSF-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)OC	836843694	583103585	/nfs/dbraw/zinc/10/35/85/583103585.db2.gz	ICIYFOWMHJGTCN-RQJHMYQMSA-N	0	0	171.196	0.686	10	30		ACEERN
C=CCONC(=O)C1CC(C)(O)C1	837043447	583104258	/nfs/dbraw/zinc/10/42/58/583104258.db2.gz	LJROAENXDREEEW-UHFFFAOYSA-N	0	0	185.223	0.381	10	30		ACEERN
C=CCONC(=O)CCSC	837044334	583105276	/nfs/dbraw/zinc/10/52/76/583105276.db2.gz	MCSFIJFKUQFCOH-UHFFFAOYSA-N	0	0	175.253	0.973	10	30		ACEERN
C=CCO[N-]C(=O)[C@H](C)[NH+](C)C	837047714	583105533	/nfs/dbraw/zinc/10/55/33/583105533.db2.gz	HXWYBOCEVDAXAJ-ZETCQYMHSA-N	0	0	172.228	0.170	10	30		ACEERN
C=CCONC(=O)CCOCC	837045939	583105703	/nfs/dbraw/zinc/10/57/03/583105703.db2.gz	BPQAHTJVCYSYQX-UHFFFAOYSA-N	0	0	173.212	0.647	10	30		ACEERN
C=C(CC)CNC(=O)[C@H]1COC(=O)N1	837098930	583105951	/nfs/dbraw/zinc/10/59/51/583105951.db2.gz	KRPGCGWTQAMDJH-SSDOTTSWSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C(CC)CNC(=O)[C@@H]1COC(=O)N1	837098932	583106226	/nfs/dbraw/zinc/10/62/26/583106226.db2.gz	KRPGCGWTQAMDJH-ZETCQYMHSA-N	0	0	198.222	0.177	10	30		ACEERN
C=C(CC)CNC(=O)C=NOC	837098764	583106518	/nfs/dbraw/zinc/10/65/18/583106518.db2.gz	BWPYPKLQTPBELV-UHFFFAOYSA-N	0	0	170.212	0.701	10	30		ACEERN
CCC1CN(C(=O)C=NOC)C1	837257511	583106859	/nfs/dbraw/zinc/10/68/59/583106859.db2.gz	ANCNNAZQZXGCGR-UHFFFAOYSA-N	0	0	170.212	0.487	10	30		ACEERN
C#CCOCCC(=O)N1CC(CC)C1	837261028	583106873	/nfs/dbraw/zinc/10/68/73/583106873.db2.gz	CNKICLFSQOYWNT-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1C[C@H]1C1CC1	837112291	583106980	/nfs/dbraw/zinc/10/69/80/583106980.db2.gz	JJQPKRDXPDJKNP-UWVGGRQHSA-N	0	0	195.262	0.697	10	30		ACEERN
CON=CC(=O)NC[C@@H]1C[C@H]1C1CC1	837111070	583107033	/nfs/dbraw/zinc/10/70/33/583107033.db2.gz	CLQRRPNLBKMUPL-IUCAKERBSA-N	0	0	196.250	0.781	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H]1C1CC1	837362904	583107526	/nfs/dbraw/zinc/10/75/26/583107526.db2.gz	LAPJIQAOVKNSPZ-SECBINFHSA-N	0	0	178.235	0.814	10	30		ACEERN
C#CCNC(=O)N1CC[C@H]1C1CC1	837362917	583107546	/nfs/dbraw/zinc/10/75/46/583107546.db2.gz	LAPJIQAOVKNSPZ-VIFPVBQESA-N	0	0	178.235	0.814	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)NCC=C	837321032	583107553	/nfs/dbraw/zinc/10/75/53/583107553.db2.gz	OGHCOQBAZSFVRD-SECBINFHSA-N	0	0	194.234	0.216	10	30		ACEERN
C[C@@H]1CN(C(=O)C#CC2CC2)CCO1	837321948	583107568	/nfs/dbraw/zinc/10/75/68/583107568.db2.gz	DWQYZYYEVRSLNL-SECBINFHSA-N	0	0	193.246	0.647	10	30		ACEERN
C[C@H]1CN(C(=O)C#CC2CC2)CCO1	837321949	583107987	/nfs/dbraw/zinc/10/79/87/583107987.db2.gz	DWQYZYYEVRSLNL-VIFPVBQESA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)NCC=C	837321033	583107625	/nfs/dbraw/zinc/10/76/25/583107625.db2.gz	OGHCOQBAZSFVRD-VIFPVBQESA-N	0	0	194.234	0.216	10	30		ACEERN
CCN(CCOC)C(=O)C#CC1CC1	837333976	583107639	/nfs/dbraw/zinc/10/76/39/583107639.db2.gz	CXWRGORWPZAJQW-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)NC(C)C	837307988	583107652	/nfs/dbraw/zinc/10/76/52/583107652.db2.gz	BXTJQDNQRYZWIL-SECBINFHSA-N	0	0	196.250	0.438	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)NC(C)C	837307989	583107916	/nfs/dbraw/zinc/10/79/16/583107916.db2.gz	BXTJQDNQRYZWIL-VIFPVBQESA-N	0	0	196.250	0.438	10	30		ACEERN
C=CCNC(=O)N(C)CC#CC	837320221	583108025	/nfs/dbraw/zinc/10/80/25/583108025.db2.gz	RNNMQSGAGSFNPB-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
CN1CCN(C(=O)C#CC2CC2)CC1	837304072	583107894	/nfs/dbraw/zinc/10/78/94/583107894.db2.gz	CYBZFOXWYMMHPG-UHFFFAOYSA-N	0	0	192.262	0.174	10	30		ACEERN
CC#CCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	840672557	583110203	/nfs/dbraw/zinc/11/02/03/583110203.db2.gz	BHOLNRXMOQRJMB-HTQZYQBOSA-N	0	0	197.190	0.608	10	30		ACEERN
C#CCNC(=O)N1CC(C)(OCC)C1	837362531	583108149	/nfs/dbraw/zinc/10/81/49/583108149.db2.gz	HJUGMRONINNSDY-UHFFFAOYSA-N	0	0	196.250	0.440	10	30		ACEERN
O=C(C#CC1CC1)N1CCSCC1	837349150	583108280	/nfs/dbraw/zinc/10/82/80/583108280.db2.gz	HTVNPSFBRICFGY-UHFFFAOYSA-N	0	0	195.287	0.975	10	30		ACEERN
COC1CN(C(=O)C#CC2CC2)C1	837410989	583108597	/nfs/dbraw/zinc/10/85/97/583108597.db2.gz	APJUGWLIZKNWOF-UHFFFAOYSA-N	0	0	179.219	0.257	10	30		ACEERN
C[C@@H](O)CCNC(=O)C#CC(C)(C)C	837426177	583108660	/nfs/dbraw/zinc/10/86/60/583108660.db2.gz	JHWFGROZNMBMLA-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCN(CC#C)C(=O)C#CC1CC1	837449405	583108745	/nfs/dbraw/zinc/10/87/45/583108745.db2.gz	PQZBOYPOAJAVPI-UHFFFAOYSA-N	0	0	185.226	0.495	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)C#CC(C)(C)C	837495822	583108836	/nfs/dbraw/zinc/10/88/36/583108836.db2.gz	QNBFIGUBDWSWFY-VIFPVBQESA-N	0	0	197.278	0.875	10	30		ACEERN
C=CCOC(=O)Cn1ccc(C)n1	837812893	583109431	/nfs/dbraw/zinc/10/94/31/583109431.db2.gz	GPJQGGNUEINVLN-UHFFFAOYSA-N	0	0	180.207	0.921	10	30		ACEERN
C=CCOC(=O)[C@H]1CCCN(C)C1=O	837957650	583109577	/nfs/dbraw/zinc/10/95/77/583109577.db2.gz	UOEDDSZXVSIONQ-QMMMGPOBSA-N	0	0	197.234	0.584	10	30		ACEERN
C#CCOC(=O)c1cc(OCC)no1	837921722	583109592	/nfs/dbraw/zinc/10/95/92/583109592.db2.gz	HCLYBJTWGMKENF-UHFFFAOYSA-N	0	0	195.174	0.863	10	30		ACEERN
C#CCOC(=O)[C@H]1CCCN(C)C1=O	837953844	583109637	/nfs/dbraw/zinc/10/96/37/583109637.db2.gz	KRPUOHURXCGKEF-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCCN(C)C1=O	837953843	583109841	/nfs/dbraw/zinc/10/98/41/583109841.db2.gz	KRPUOHURXCGKEF-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCCN(C)C1=O	837957649	583109916	/nfs/dbraw/zinc/10/99/16/583109916.db2.gz	UOEDDSZXVSIONQ-MRVPVSSYSA-N	0	0	197.234	0.584	10	30		ACEERN
CC1(C#N)CN(C[C@H](O)C2CC2)C1	840768735	583110906	/nfs/dbraw/zinc/11/09/06/583110906.db2.gz	PQUWHNICLWSPGQ-VIFPVBQESA-N	0	0	180.251	0.603	10	30		ACEERN
C#C[C@@H]1COCCN1C(=S)NCC	840850673	583110914	/nfs/dbraw/zinc/11/09/14/583110914.db2.gz	VSGLZOQNMCAQFW-MRVPVSSYSA-N	0	0	198.291	0.215	10	30		ACEERN
C#C[C@H]1COCCN1C(=S)NCC	840850675	583111118	/nfs/dbraw/zinc/11/11/18/583111118.db2.gz	VSGLZOQNMCAQFW-QMMMGPOBSA-N	0	0	198.291	0.215	10	30		ACEERN
CC1(C#N)CN(C[C@@H](O)C2CC2)C1	840768734	583111153	/nfs/dbraw/zinc/11/11/53/583111153.db2.gz	PQUWHNICLWSPGQ-SECBINFHSA-N	0	0	180.251	0.603	10	30		ACEERN
C#CCNC(=S)NCC[C@@H](C)F	840757252	583111253	/nfs/dbraw/zinc/11/12/53/583111253.db2.gz	WTEOQVOVBLURIP-SSDOTTSWSA-N	0	0	188.271	0.832	10	30		ACEERN
C#CCNC(=S)NCC[C@H](C)F	840757260	583111331	/nfs/dbraw/zinc/11/13/31/583111331.db2.gz	WTEOQVOVBLURIP-ZETCQYMHSA-N	0	0	188.271	0.832	10	30		ACEERN
C#CCN(CC#C)Cc1ccc(C)nn1	840918697	583111484	/nfs/dbraw/zinc/11/14/84/583111484.db2.gz	YZWGEEZVBIAQJI-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H]1CCC(=O)O1	867254178	583113065	/nfs/dbraw/zinc/11/30/65/583113065.db2.gz	MXBPLYJVCLSPFG-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
CC#CCCNC(=O)[C@H]1CCC(=O)O1	867261007	583113776	/nfs/dbraw/zinc/11/37/76/583113776.db2.gz	FWPVUJPOGPRQLG-MRVPVSSYSA-N	0	0	195.218	0.222	10	30		ACEERN
C[C@]1(O)C[C@@H](NC(=O)C#CC2CC2)C1	841452332	583114250	/nfs/dbraw/zinc/11/42/50/583114250.db2.gz	FLRQKJQIQXEUTK-JGZJWPJOSA-N	0	0	193.246	0.429	10	30		ACEERN
CC(=NN[C@H](C)CO)[C@@H]1CC1(F)F	841629170	583114558	/nfs/dbraw/zinc/11/45/58/583114558.db2.gz	IPQHQLRNYJSBFC-VDTYLAMSSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NN[C@@H](C)CO)[C@H]1CC1(F)F	841629167	583114644	/nfs/dbraw/zinc/11/46/44/583114644.db2.gz	IPQHQLRNYJSBFC-CAHLUQPWSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NN[C@@H](C)CO)[C@@H]1CC1(F)F	841629168	583114682	/nfs/dbraw/zinc/11/46/82/583114682.db2.gz	IPQHQLRNYJSBFC-FSPLSTOPSA-N	0	0	192.209	0.988	10	30		ACEERN
CC(=NN[C@H](C)CO)[C@H]1CC1(F)F	841629169	583114799	/nfs/dbraw/zinc/11/47/99/583114799.db2.gz	IPQHQLRNYJSBFC-IYSWYEEDSA-N	0	0	192.209	0.988	10	30		ACEERN
COCCCON=Cc1cnon1	841636711	583114943	/nfs/dbraw/zinc/11/49/43/583114943.db2.gz	CPTGLRVLYQRDJY-UHFFFAOYSA-N	0	0	185.183	0.457	10	30		ACEERN
COCCON=C(C)c1ccn(C)n1	841627948	583115136	/nfs/dbraw/zinc/11/51/36/583115136.db2.gz	HKBJVCKRQBJSOW-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
CCC(=NNCC(N)=O)[C@H]1C[C@H]1C	841632326	583115195	/nfs/dbraw/zinc/11/51/95/583115195.db2.gz	NSGMBGDMIFMFHW-RQJHMYQMSA-N	0	0	183.255	0.483	10	30		ACEERN
CCC(=NNCC(N)=O)[C@H]1C[C@@H]1C	841632304	583115240	/nfs/dbraw/zinc/11/52/40/583115240.db2.gz	NSGMBGDMIFMFHW-BQBZGAKWSA-N	0	0	183.255	0.483	10	30		ACEERN
CC1(C)CC(=NN2CCOCC2)CO1	841603969	583115287	/nfs/dbraw/zinc/11/52/87/583115287.db2.gz	GQRLFPVLOUDICD-UHFFFAOYSA-N	0	0	198.266	0.874	10	30		ACEERN
CCON=C1C[C@@H](C)n2ncnc21	841615770	583115294	/nfs/dbraw/zinc/11/52/94/583115294.db2.gz	FVVCYFYHMATMFF-ZCFIWIBFSA-N	0	0	180.211	0.983	10	30		ACEERN
CCON=C1C[C@H](C)n2ncnc21	841615769	583115325	/nfs/dbraw/zinc/11/53/25/583115325.db2.gz	FVVCYFYHMATMFF-LURJTMIESA-N	0	0	180.211	0.983	10	30		ACEERN
CCC(=NNCC(N)=O)[C@@H]1C[C@@H]1C	841632307	583115360	/nfs/dbraw/zinc/11/53/60/583115360.db2.gz	NSGMBGDMIFMFHW-NKWVEPMBSA-N	0	0	183.255	0.483	10	30		ACEERN
CON=C(C)c1ccn(C)n1	841618531	583115392	/nfs/dbraw/zinc/11/53/92/583115392.db2.gz	DWLMOPAXKSJVSU-UHFFFAOYSA-N	0	0	153.185	0.791	10	30		ACEERN
CCC(=NNCC(N)=O)[C@@H]1C[C@H]1C	841632324	583115418	/nfs/dbraw/zinc/11/54/18/583115418.db2.gz	NSGMBGDMIFMFHW-RNFRBKRXSA-N	0	0	183.255	0.483	10	30		ACEERN
CCON=Cc1cnn(CC)n1	841615570	583115474	/nfs/dbraw/zinc/11/54/74/583115474.db2.gz	BZMZJQCWNZGMKY-UHFFFAOYSA-N	0	0	168.200	0.668	10	30		ACEERN
FC(F)CON=Cc1cnon1	841631331	583115894	/nfs/dbraw/zinc/11/58/94/583115894.db2.gz	FONJLXYOPRQHDV-UHFFFAOYSA-N	0	0	177.110	0.685	10	30		ACEERN
C(=NO[C@H]1CCCCO1)c1cnon1	841631322	583115896	/nfs/dbraw/zinc/11/58/96/583115896.db2.gz	DDQIYQRTGFIIQZ-QMMMGPOBSA-N	0	0	197.194	0.947	10	30		ACEERN
C(=NOC1CCC1)c1cnon1	841638274	583116014	/nfs/dbraw/zinc/11/60/14/583116014.db2.gz	ARJAHUZLMAGRSG-UHFFFAOYSA-N	0	0	167.168	0.973	10	30		ACEERN
C(=NO[C@@H]1CCCCO1)c1cnon1	841631321	583116126	/nfs/dbraw/zinc/11/61/26/583116126.db2.gz	DDQIYQRTGFIIQZ-MRVPVSSYSA-N	0	0	197.194	0.947	10	30		ACEERN
C=C(C)CNN=Cc1cnnn1CC	841638372	583116228	/nfs/dbraw/zinc/11/62/28/583116228.db2.gz	CBEOIXLPDKEAJN-UHFFFAOYSA-N	0	0	193.254	0.798	10	30		ACEERN
CC(=NNC1CC1)c1ccn(C)n1	841631519	583116282	/nfs/dbraw/zinc/11/62/82/583116282.db2.gz	HAZNINMEQRPFFJ-UHFFFAOYSA-N	0	0	178.239	0.896	10	30		ACEERN
FC(F)(F)CON=Cc1cnon1	841630129	583116375	/nfs/dbraw/zinc/11/63/75/583116375.db2.gz	HMWYNFFGCGRTLI-UHFFFAOYSA-N	0	0	195.100	0.982	10	30		ACEERN
C#CCNN=Cc1cc(C)n(C)n1	841639823	583116601	/nfs/dbraw/zinc/11/66/01/583116601.db2.gz	AJVZUPGPNGYLQT-UHFFFAOYSA-N	0	0	176.223	0.285	10	30		ACEERN
C#CCNN=Cc1cncn1CC	841640421	583116938	/nfs/dbraw/zinc/11/69/38/583116938.db2.gz	FYNZJFFMJWTGBD-UHFFFAOYSA-N	0	0	176.223	0.460	10	30		ACEERN
C#CCNN=C1COC(C)(C)C1	841640213	583116943	/nfs/dbraw/zinc/11/69/43/583116943.db2.gz	DHJKZDVSCLRZCW-UHFFFAOYSA-N	0	0	166.224	0.764	10	30		ACEERN
CNC(=S)N(C)N=CC1CC1	841646908	583116948	/nfs/dbraw/zinc/11/69/48/583116948.db2.gz	BBGUNMNHJOMNHR-UHFFFAOYSA-N	0	0	171.269	0.818	10	30		ACEERN
COCCCC=NN(C)C[C@@H](C)O	841648905	583116988	/nfs/dbraw/zinc/11/69/88/583116988.db2.gz	BTRLSOMYCFSBNX-SECBINFHSA-N	0	0	188.271	0.711	10	30		ACEERN
COCCCC=NN(C)C[C@H](C)O	841648906	583117254	/nfs/dbraw/zinc/11/72/54/583117254.db2.gz	BTRLSOMYCFSBNX-VIFPVBQESA-N	0	0	188.271	0.711	10	30		ACEERN
C[C@H](O)CN(C)N=C[C@@H]1C[C@H]1C	841649687	583117271	/nfs/dbraw/zinc/11/72/71/583117271.db2.gz	DRZDDKYYIKAZFP-VGMNWLOBSA-N	0	0	170.256	0.941	10	30		ACEERN
COC[C@H](C)C=NN(C)C[C@H](C)O	841654873	583117305	/nfs/dbraw/zinc/11/73/05/583117305.db2.gz	YUAFIVSNZZDXCX-BDAKNGLRSA-N	0	0	188.271	0.567	10	30		ACEERN
CC(N=NC1=NCCN1)[C@H]1CC1(C)C	841660064	583117307	/nfs/dbraw/zinc/11/73/07/583117307.db2.gz	PHKUHVIYQVZIQX-MRVPVSSYSA-N	0	0	194.282	0.957	10	30		ACEERN
COC[C@@H](C)C=NN(C)C[C@H](C)O	841654884	583117500	/nfs/dbraw/zinc/11/75/00/583117500.db2.gz	YUAFIVSNZZDXCX-IUCAKERBSA-N	0	0	188.271	0.567	10	30		ACEERN
C[C@H](O)CN(C)N=C[C@H]1C[C@H]1C	841649686	583117528	/nfs/dbraw/zinc/11/75/28/583117528.db2.gz	DRZDDKYYIKAZFP-HRDYMLBCSA-N	0	0	170.256	0.941	10	30		ACEERN
C[C@H](O)CN(C)N=C[C@H]1C[C@@H]1C	841649689	583117708	/nfs/dbraw/zinc/11/77/08/583117708.db2.gz	DRZDDKYYIKAZFP-XHNCKOQMSA-N	0	0	170.256	0.941	10	30		ACEERN
COC[C@@H](C)C=NN(C)C[C@@H](C)O	841654880	583117734	/nfs/dbraw/zinc/11/77/34/583117734.db2.gz	YUAFIVSNZZDXCX-DTWKUNHWSA-N	0	0	188.271	0.567	10	30		ACEERN
COC[C@H](C)C=NN(C)C[C@@H](C)O	841654890	583117738	/nfs/dbraw/zinc/11/77/38/583117738.db2.gz	YUAFIVSNZZDXCX-RKDXNWHRSA-N	0	0	188.271	0.567	10	30		ACEERN
C[C@H](O)CN(C)N=C[C@@H]1C[C@@H]1C	841649684	583117775	/nfs/dbraw/zinc/11/77/75/583117775.db2.gz	DRZDDKYYIKAZFP-CIUDSAMLSA-N	0	0	170.256	0.941	10	30		ACEERN
CC(N=NC1=NCCN1)[C@@H]1CC1(C)C	841660066	583117899	/nfs/dbraw/zinc/11/78/99/583117899.db2.gz	PHKUHVIYQVZIQX-QMMMGPOBSA-N	0	0	194.282	0.957	10	30		ACEERN
C#CCCCONC(=O)C1CC1	842106252	583120498	/nfs/dbraw/zinc/12/04/98/583120498.db2.gz	IFMKJPVNQDWCRQ-UHFFFAOYSA-N	0	0	167.208	0.858	10	30		ACEERN
C[C@H](O)CCON=C(N)c1ccco1	842047826	583120667	/nfs/dbraw/zinc/12/06/67/583120667.db2.gz	ULIJSGOHCOCSHJ-ZETCQYMHSA-N	0	0	198.222	0.687	10	30		ACEERN
C[C@@H](O)CCON=C(N)c1ccco1	842047825	583121068	/nfs/dbraw/zinc/12/10/68/583121068.db2.gz	ULIJSGOHCOCSHJ-SSDOTTSWSA-N	0	0	198.222	0.687	10	30		ACEERN
C#C[C@H]1COCCN1C[C@H](CC)OC	842155639	583121445	/nfs/dbraw/zinc/12/14/45/583121445.db2.gz	AMLZWWDTTQFODF-QWRGUYRKSA-N	0	0	197.278	0.745	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@H](CC)OC	842155638	583121583	/nfs/dbraw/zinc/12/15/83/583121583.db2.gz	AMLZWWDTTQFODF-MNOVXSKESA-N	0	0	197.278	0.745	10	30		ACEERN
C#C[C@@H]1COCCN1C[C@@H](CC)OC	842155636	583121688	/nfs/dbraw/zinc/12/16/88/583121688.db2.gz	AMLZWWDTTQFODF-GHMZBOCLSA-N	0	0	197.278	0.745	10	30		ACEERN
C#C[C@H]1COCCN1C[C@@H](CC)OC	842155641	583121989	/nfs/dbraw/zinc/12/19/89/583121989.db2.gz	AMLZWWDTTQFODF-WDEREUQCSA-N	0	0	197.278	0.745	10	30		ACEERN
C=CCON1C(=O)N(C)C(C)(C)C1=O	842254297	583122358	/nfs/dbraw/zinc/12/23/58/583122358.db2.gz	HWZHKUSWFCORPB-UHFFFAOYSA-N	0	0	198.222	0.777	10	30		ACEERN
C=CCON1C(=O)CN(CCC)C1=O	842254253	583122483	/nfs/dbraw/zinc/12/24/83/583122483.db2.gz	GRGTZNWASKBZJS-UHFFFAOYSA-N	0	0	198.222	0.778	10	30		ACEERN
C#CCNC(=O)C1=CCCC1	104696057	583122542	/nfs/dbraw/zinc/12/25/42/583122542.db2.gz	DNLHTLCSJHWDOS-UHFFFAOYSA-N	0	0	149.193	0.846	10	30		ACEERN
C=CCON1C(=O)CN(C(C)C)C1=O	842253866	583122624	/nfs/dbraw/zinc/12/26/24/583122624.db2.gz	CLRYPCKIEFJCOF-UHFFFAOYSA-N	0	0	198.222	0.777	10	30		ACEERN
C=CCON1C(=O)CN(CC=C)C1=O	842253641	583122881	/nfs/dbraw/zinc/12/28/81/583122881.db2.gz	AMGCLMIYYFNNKJ-UHFFFAOYSA-N	0	0	196.206	0.554	10	30		ACEERN
C#C[C@H](C)OC(=O)c1nn(C)cc1C	842309711	583123215	/nfs/dbraw/zinc/12/32/15/583123215.db2.gz	CQHBSZKCEBLJPR-QMMMGPOBSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1nn(C)cc1C	842309707	583123416	/nfs/dbraw/zinc/12/34/16/583123416.db2.gz	CQHBSZKCEBLJPR-MRVPVSSYSA-N	0	0	192.218	0.907	10	30		ACEERN
COc1ncncc1C=NNC1CC1	842529579	583124131	/nfs/dbraw/zinc/12/41/31/583124131.db2.gz	DINCAWPZQGOCLX-UHFFFAOYSA-N	0	0	192.222	0.571	10	30		ACEERN
C[C@H](CC#N)NN=Cc1ncnn1C	842529391	583123882	/nfs/dbraw/zinc/12/38/82/583123882.db2.gz	YCCKIPQYWJHRSN-SSDOTTSWSA-N	0	0	192.226	0.041	10	30		ACEERN
NC(=O)CON=C1C[C@H]2C=C[C@@H]1CC2	842530011	583123956	/nfs/dbraw/zinc/12/39/56/583123956.db2.gz	FDUFBHBPEDZAGP-JGVFFNPUSA-N	0	0	194.234	0.830	10	30		ACEERN
CCON=Cc1cnc(N)nc1N	842526013	583124091	/nfs/dbraw/zinc/12/40/91/583124091.db2.gz	ZTTVNFGVRJIADZ-UHFFFAOYSA-N	0	0	181.199	0.011	10	30		ACEERN
CON=Cc1cncnc1OC	842525465	583124121	/nfs/dbraw/zinc/12/41/21/583124121.db2.gz	QFAFCERSRKQSLB-UHFFFAOYSA-N	0	0	167.168	0.466	10	30		ACEERN
NC(=O)CNN=C1C[C@H]2C=C[C@@H]1CC2	842530144	583124158	/nfs/dbraw/zinc/12/41/58/583124158.db2.gz	PGHBMFXYDYCSJW-JGVFFNPUSA-N	0	0	193.250	0.403	10	30		ACEERN
CCCNN=Cc1ncnn1C	842523870	583124170	/nfs/dbraw/zinc/12/41/70/583124170.db2.gz	BLQHWETYCPPLCM-UHFFFAOYSA-N	0	0	167.216	0.149	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1ncnn1C	842529392	583124247	/nfs/dbraw/zinc/12/42/47/583124247.db2.gz	YCCKIPQYWJHRSN-ZETCQYMHSA-N	0	0	192.226	0.041	10	30		ACEERN
CCON=Cc1cncnc1OC	842524446	583124324	/nfs/dbraw/zinc/12/43/24/583124324.db2.gz	CCXVHWBGFSHBIF-UHFFFAOYSA-N	0	0	181.195	0.856	10	30		ACEERN
C[C@@H]1CC(=NN=c2cc[nH]n2C)CO1	842529909	583124349	/nfs/dbraw/zinc/12/43/49/583124349.db2.gz	LDEBBYXXHVXWDF-SSDOTTSWSA-N	0	0	194.238	0.419	10	30		ACEERN
CCCNN=Cc1cncnc1OC	842525106	583124398	/nfs/dbraw/zinc/12/43/98/583124398.db2.gz	ZMACUAQZHCBNED-UHFFFAOYSA-N	0	0	194.238	0.819	10	30		ACEERN
C[C@H]1CC(=NN=c2cc[nH]n2C)CO1	842529910	583124452	/nfs/dbraw/zinc/12/44/52/583124452.db2.gz	LDEBBYXXHVXWDF-ZETCQYMHSA-N	0	0	194.238	0.419	10	30		ACEERN
C(=NNC12CC(C1)C2)c1cnccn1	842544201	583125439	/nfs/dbraw/zinc/12/54/39/583125439.db2.gz	QMWYCLGTKGZRMK-UHFFFAOYSA-N	0	0	188.234	0.953	10	30		ACEERN
Cn1ncnc1C=NOC1CCC1	842532773	583124603	/nfs/dbraw/zinc/12/46/03/583124603.db2.gz	FUIYRLXLPXMAIN-UHFFFAOYSA-N	0	0	180.211	0.718	10	30		ACEERN
OCCNN=C1C[C@H]2C=C[C@@H]1CC2	842532933	583124665	/nfs/dbraw/zinc/12/46/65/583124665.db2.gz	FXYIFNXWAUBWFW-DTWKUNHWSA-N	0	0	180.251	0.910	10	30		ACEERN
CCN(CCO)N=Cc1nccn1C	842534572	583124739	/nfs/dbraw/zinc/12/47/39/583124739.db2.gz	AEUPSOAESNGTCT-UHFFFAOYSA-N	0	0	196.254	0.068	10	30		ACEERN
CCN(CCO)N=C[C@@H]1C[C@H]1C	842537813	583124799	/nfs/dbraw/zinc/12/47/99/583124799.db2.gz	CYQJTUGLASSUGC-BDAKNGLRSA-N	0	0	170.256	0.942	10	30		ACEERN
CCN(CCO)N=C[C@H]1C[C@H]1C	842537816	583124823	/nfs/dbraw/zinc/12/48/23/583124823.db2.gz	CYQJTUGLASSUGC-RKDXNWHRSA-N	0	0	170.256	0.942	10	30		ACEERN
CCN(CCO)N=C[C@H]1C[C@@H]1C	842537814	583124857	/nfs/dbraw/zinc/12/48/57/583124857.db2.gz	CYQJTUGLASSUGC-DTWKUNHWSA-N	0	0	170.256	0.942	10	30		ACEERN
C=C(C)CNN=Cc1ncnn1C	842533460	583124910	/nfs/dbraw/zinc/12/49/10/583124910.db2.gz	QGNHBIUMGUQXIA-UHFFFAOYSA-N	0	0	179.227	0.315	10	30		ACEERN
CCN(CCO)N=C1CCCOC1	842535158	583125068	/nfs/dbraw/zinc/12/50/68/583125068.db2.gz	KRJILYUOPLPNKD-UHFFFAOYSA-N	0	0	186.255	0.467	10	30		ACEERN
CC(C)ON=Cc1cnc(N)nc1N	842535038	583125082	/nfs/dbraw/zinc/12/50/82/583125082.db2.gz	ASYRYNHLASIQHM-UHFFFAOYSA-N	0	0	195.226	0.400	10	30		ACEERN
CCN(CCO)N=C[C@@H]1C[C@@H]1C	842537815	583125228	/nfs/dbraw/zinc/12/52/28/583125228.db2.gz	CYQJTUGLASSUGC-IUCAKERBSA-N	0	0	170.256	0.942	10	30		ACEERN
CCN(CCO)N=Cc1cncnc1	842539093	583125357	/nfs/dbraw/zinc/12/53/57/583125357.db2.gz	ZIULSPMMPBJEKZ-UHFFFAOYSA-N	0	0	194.238	0.125	10	30		ACEERN
CCN(CCO)N=Cc1conc1C	842539042	583125410	/nfs/dbraw/zinc/12/54/10/583125410.db2.gz	YHNTWEDTVAGZQA-UHFFFAOYSA-N	0	0	197.238	0.631	10	30		ACEERN
C[C@@H](CO)N(C)N=Cc1nccn1C	842541243	583125466	/nfs/dbraw/zinc/12/54/66/583125466.db2.gz	QJIKHDRDMMSDNE-QMMMGPOBSA-N	0	0	196.254	0.067	10	30		ACEERN
C[C@H](CO)N(C)N=Cc1nccn1C	842541242	583125545	/nfs/dbraw/zinc/12/55/45/583125545.db2.gz	QJIKHDRDMMSDNE-MRVPVSSYSA-N	0	0	196.254	0.067	10	30		ACEERN
C[C@H](CO)N(C)N=Cc1cocn1	842540991	583125570	/nfs/dbraw/zinc/12/55/70/583125570.db2.gz	OUMUBQMBHHYFEE-SSDOTTSWSA-N	0	0	183.211	0.321	10	30		ACEERN
CCN(CCO)N=Cc1cocn1	842538187	583125577	/nfs/dbraw/zinc/12/55/77/583125577.db2.gz	MEFXBJHVGHINBZ-UHFFFAOYSA-N	0	0	183.211	0.323	10	30		ACEERN
C[C@@H](CO)N(C)N=Cc1cocn1	842540992	583125582	/nfs/dbraw/zinc/12/55/82/583125582.db2.gz	OUMUBQMBHHYFEE-ZETCQYMHSA-N	0	0	183.211	0.321	10	30		ACEERN
Cc1nocc1C=NN(C)[C@H](C)CO	842538245	583125596	/nfs/dbraw/zinc/12/55/96/583125596.db2.gz	JAWUSFZYGBRFGO-SSDOTTSWSA-N	0	0	197.238	0.630	10	30		ACEERN
C(=NNC12CC(C1)C2)c1cncnc1	842544541	583125642	/nfs/dbraw/zinc/12/56/42/583125642.db2.gz	VJRBZOGVINDQOW-UHFFFAOYSA-N	0	0	188.234	0.953	10	30		ACEERN
Cn1ccc(C=NNC23CC(C2)C3)n1	842543403	583125695	/nfs/dbraw/zinc/12/56/95/583125695.db2.gz	GOTNOJOWNWJZOE-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
Cc1nocc1C=NN(C)[C@@H](C)CO	842538246	583125739	/nfs/dbraw/zinc/12/57/39/583125739.db2.gz	JAWUSFZYGBRFGO-ZETCQYMHSA-N	0	0	197.238	0.630	10	30		ACEERN
C(=NNC12CC(C1)C2)c1cc[nH]n1	842545263	583125798	/nfs/dbraw/zinc/12/57/98/583125798.db2.gz	ABORWDURNKWWPJ-UHFFFAOYSA-N	0	0	176.223	0.886	10	30		ACEERN
C[C@H](CO)N(C)N=Cc1ccoc1	842542385	583125941	/nfs/dbraw/zinc/12/59/41/583125941.db2.gz	ZRCANMNXZKSOSQ-MRVPVSSYSA-N	0	0	182.223	0.926	10	30		ACEERN
C1COCC(=NNC23CC(C2)C3)CO1	842543577	583125962	/nfs/dbraw/zinc/12/59/62/583125962.db2.gz	JFXQPUSGBDWZKU-UHFFFAOYSA-N	0	0	196.250	0.531	10	30		ACEERN
C[C@@H](CO)N(C)N=Cc1ccoc1	842542386	583125974	/nfs/dbraw/zinc/12/59/74/583125974.db2.gz	ZRCANMNXZKSOSQ-QMMMGPOBSA-N	0	0	182.223	0.926	10	30		ACEERN
C[C@@H]1COC(=O)C1=NNC12CC(C1)C2	842547555	583126026	/nfs/dbraw/zinc/12/60/26/583126026.db2.gz	SLMYJVYEKWTRIH-AFKSGGFBSA-N	0	0	194.234	0.677	10	30		ACEERN
C1CC(=NNC23CC(C2)C3)CO1	842546245	583126089	/nfs/dbraw/zinc/12/60/89/583126089.db2.gz	GRADLRIICYTSLM-UHFFFAOYSA-N	0	0	166.224	0.905	10	30		ACEERN
CN1CCC(=NNC23CC(C2)C3)C1=O	842546587	583126093	/nfs/dbraw/zinc/12/60/93/583126093.db2.gz	KGYXHFRJBWMANH-UHFFFAOYSA-N	0	0	193.250	0.347	10	30		ACEERN
Cn1cc(C=NNC23CC(C2)C3)nn1	842545734	583126136	/nfs/dbraw/zinc/12/61/36/583126136.db2.gz	LOMKMZBUMCXQEP-UHFFFAOYSA-N	0	0	191.238	0.291	10	30		ACEERN
C[C@H]1COC(=O)C1=NNC12CC(C1)C2	842547556	583126233	/nfs/dbraw/zinc/12/62/33/583126233.db2.gz	SLMYJVYEKWTRIH-MLMMTNJESA-N	0	0	194.234	0.677	10	30		ACEERN
C(=NNC12CC(C1)C2)c1ncc[nH]1	842546169	583126261	/nfs/dbraw/zinc/12/62/61/583126261.db2.gz	FDZYZRCFQUQOAF-UHFFFAOYSA-N	0	0	176.223	0.886	10	30		ACEERN
Cn1cnc(C=NNC23CC(C2)C3)c1	842546700	583126276	/nfs/dbraw/zinc/12/62/76/583126276.db2.gz	LXDVCVVPXXAUCF-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
Cn1nccc1C=NNC12CC(C1)C2	842547771	583126358	/nfs/dbraw/zinc/12/63/58/583126358.db2.gz	XLXSFGZTOQJNMQ-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
Cn1cncc1C=NNC12CC(C1)C2	842546764	583126405	/nfs/dbraw/zinc/12/64/05/583126405.db2.gz	XAOCBKXVXUOJIO-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
CCCON=C(C)c1cnnn1C	842550236	583126422	/nfs/dbraw/zinc/12/64/22/583126422.db2.gz	AQSMTTKMQGJRAL-UHFFFAOYSA-N	0	0	182.227	0.966	10	30		ACEERN
Cn1nncc1C=NNC12CC(C1)C2	842545531	583126437	/nfs/dbraw/zinc/12/64/37/583126437.db2.gz	HKPMJJNYZYKJBM-UHFFFAOYSA-N	0	0	191.238	0.291	10	30		ACEERN
CCCON=C(C)c1cn(C)nn1	842551263	583126480	/nfs/dbraw/zinc/12/64/80/583126480.db2.gz	BHMQVFOSEURMAR-UHFFFAOYSA-N	0	0	182.227	0.966	10	30		ACEERN
Cn1cc(C=NNC23CC(C2)C3)cn1	842547783	583126584	/nfs/dbraw/zinc/12/65/84/583126584.db2.gz	XTCDFZGGTJWSKE-UHFFFAOYSA-N	0	0	190.250	0.896	10	30		ACEERN
CCCON=Cc1cn(C)nn1	842551764	583127428	/nfs/dbraw/zinc/12/74/28/583127428.db2.gz	CYGMYKAXOJRKLL-UHFFFAOYSA-N	0	0	168.200	0.576	10	30		ACEERN
CCCON=Cc1cnc(N)nc1N	842556097	583127121	/nfs/dbraw/zinc/12/71/21/583127121.db2.gz	QKVREQJDVUYIQO-UHFFFAOYSA-N	0	0	195.226	0.402	10	30		ACEERN
CCCON=C(C)CS(C)(=O)=O	842555384	583127133	/nfs/dbraw/zinc/12/71/33/583127133.db2.gz	BPSJPUOAIGLXNP-UHFFFAOYSA-N	0	0	193.268	0.834	10	30		ACEERN
C=C(C)CON=C(N)c1cn(C)nn1	842653723	583127708	/nfs/dbraw/zinc/12/77/08/583127708.db2.gz	KVDMYJISESVYBM-UHFFFAOYSA-N	0	0	195.226	0.238	10	30		ACEERN
C#CCCCc1nc(CN)no1	842649567	583127965	/nfs/dbraw/zinc/12/79/65/583127965.db2.gz	FFQGAFCWYMRCAH-UHFFFAOYSA-N	0	0	165.196	0.484	10	30		ACEERN
C#CCC(C)(C)c1nc(CN)no1	842650496	583128001	/nfs/dbraw/zinc/12/80/01/583128001.db2.gz	CIQHYLPVUWBSBA-UHFFFAOYSA-N	0	0	179.223	0.829	10	30		ACEERN
CCCON=C1CCS(=O)(=O)C1	842565181	583128078	/nfs/dbraw/zinc/12/80/78/583128078.db2.gz	DJZQXCNIYLGDHZ-UHFFFAOYSA-N	0	0	191.252	0.588	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(OC)CC1	842726672	583128477	/nfs/dbraw/zinc/12/84/77/583128477.db2.gz	LZIMSBXRKKBFQQ-SSDOTTSWSA-N	0	0	168.192	0.730	10	30		ACEERN
C#CCOCCOC(=O)C1(F)CC1	842736592	583128524	/nfs/dbraw/zinc/12/85/24/583128524.db2.gz	GWNIKORALNNYGL-UHFFFAOYSA-N	0	0	186.182	0.682	10	30		ACEERN
C#CCOCCOC(=O)C1(OC)CC1	842737013	583128836	/nfs/dbraw/zinc/12/88/36/583128836.db2.gz	RFXDWAGCAOCISO-UHFFFAOYSA-N	0	0	198.218	0.358	10	30		ACEERN
C=CCCON=C(N)c1cn(C)nn1	842654469	583128842	/nfs/dbraw/zinc/12/88/42/583128842.db2.gz	VDCCKAOFILWUAU-UHFFFAOYSA-N	0	0	195.226	0.238	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(OC)CC1	842726673	583128914	/nfs/dbraw/zinc/12/89/14/583128914.db2.gz	LZIMSBXRKKBFQQ-ZETCQYMHSA-N	0	0	168.192	0.730	10	30		ACEERN
COC1(C(=O)OC[C@@H](C)C#N)CC1	842738902	583129323	/nfs/dbraw/zinc/12/93/23/583129323.db2.gz	AUSJALBZXKEARO-ZETCQYMHSA-N	0	0	183.207	0.868	10	30		ACEERN
COC1(C(=O)OC[C@H](C)C#N)CC1	842738901	583129773	/nfs/dbraw/zinc/12/97/73/583129773.db2.gz	AUSJALBZXKEARO-SSDOTTSWSA-N	0	0	183.207	0.868	10	30		ACEERN
C=CCn1cc(C(=O)OC2CC2)nn1	842772839	583129775	/nfs/dbraw/zinc/12/97/75/583129775.db2.gz	UQYMNDYIMITVFS-UHFFFAOYSA-N	0	0	193.206	0.783	10	30		ACEERN
COC[C@@H](C)OC(=O)N1CC(C#N)C1	867305534	583130004	/nfs/dbraw/zinc/13/00/04/583130004.db2.gz	YVZCVKVUGBSWBT-SSDOTTSWSA-N	0	0	198.222	0.613	10	30		ACEERN
COC[C@H](C)OC(=O)N1CC(C#N)C1	867305535	583130482	/nfs/dbraw/zinc/13/04/82/583130482.db2.gz	YVZCVKVUGBSWBT-ZETCQYMHSA-N	0	0	198.222	0.613	10	30		ACEERN
N#Cc1cc(C(=O)N2CCCO2)co1	867318013	583131616	/nfs/dbraw/zinc/13/16/16/583131616.db2.gz	YTMNTVFDLVDFHJ-UHFFFAOYSA-N	0	0	192.174	0.929	10	30		ACEERN
C=CCCc1noc(CNC)n1	843237509	583131966	/nfs/dbraw/zinc/13/19/66/583131966.db2.gz	DINYTHVJZCYKPO-UHFFFAOYSA-N	0	0	167.212	0.908	10	30		ACEERN
C=C(C)CON1C(=O)N[C@H](CC)C1=O	843313539	583131978	/nfs/dbraw/zinc/13/19/78/583131978.db2.gz	RHWQLXRLYPCGFF-SSDOTTSWSA-N	0	0	198.222	0.825	10	30		ACEERN
C=C[C@@H](C)ON1C(=O)N[C@H](CC)C1=O	843315393	583132178	/nfs/dbraw/zinc/13/21/78/583132178.db2.gz	RAERPYGQRWWFQM-RNFRBKRXSA-N	0	0	198.222	0.823	10	30		ACEERN
C=C[C@@H](C)ON1C(=O)[C@H](C)N(C)C1=O	843314324	583132040	/nfs/dbraw/zinc/13/20/40/583132040.db2.gz	DITJWURBSYYBGT-RQJHMYQMSA-N	0	0	198.222	0.775	10	30		ACEERN
C#CC[C@H]1CCCN(C(N)=O)C1	843302262	583132093	/nfs/dbraw/zinc/13/20/93/583132093.db2.gz	LGHGIVSAPIWOGT-QMMMGPOBSA-N	0	0	166.224	0.800	10	30		ACEERN
C=C[C@@H](C)ON1C(=O)[C@@H](C)N(C)C1=O	843314323	583132111	/nfs/dbraw/zinc/13/21/11/583132111.db2.gz	DITJWURBSYYBGT-RNFRBKRXSA-N	0	0	198.222	0.775	10	30		ACEERN
C#CC[C@@H]1CCCN(C(N)=O)C1	843302260	583132172	/nfs/dbraw/zinc/13/21/72/583132172.db2.gz	LGHGIVSAPIWOGT-MRVPVSSYSA-N	0	0	166.224	0.800	10	30		ACEERN
C=C[C@H](C)ON1C(=O)CNC1=O	843314013	583132188	/nfs/dbraw/zinc/13/21/88/583132188.db2.gz	AVSRVPMFTHFHCC-YFKPBYRVSA-N	0	0	170.168	0.044	10	30		ACEERN
C=C[C@@H](C)ON1C(=O)CNC1=O	843314012	583132192	/nfs/dbraw/zinc/13/21/92/583132192.db2.gz	AVSRVPMFTHFHCC-RXMQYKEDSA-N	0	0	170.168	0.044	10	30		ACEERN
C=C[C@H](C)ON1C(=O)[C@@H](C)N(C)C1=O	843314322	583132334	/nfs/dbraw/zinc/13/23/34/583132334.db2.gz	DITJWURBSYYBGT-NKWVEPMBSA-N	0	0	198.222	0.775	10	30		ACEERN
C=C[C@H](C)ON1C(=O)[C@H](C)N(C)C1=O	843314321	583132472	/nfs/dbraw/zinc/13/24/72/583132472.db2.gz	DITJWURBSYYBGT-BQBZGAKWSA-N	0	0	198.222	0.775	10	30		ACEERN
C=C(C)CON1C(=O)CN(C)C1=O	843312428	583132473	/nfs/dbraw/zinc/13/24/73/583132473.db2.gz	CQEONTKHKRUNBS-UHFFFAOYSA-N	0	0	184.195	0.388	10	30		ACEERN
C=C[C@H](C)ON1C(=O)N[C@H](CC)C1=O	843315390	583132520	/nfs/dbraw/zinc/13/25/20/583132520.db2.gz	RAERPYGQRWWFQM-NKWVEPMBSA-N	0	0	198.222	0.823	10	30		ACEERN
C#C[C@@H](C)NCc1cncnc1OC	843409226	583132779	/nfs/dbraw/zinc/13/27/79/583132779.db2.gz	PYFVDYDDYBCEMZ-MRVPVSSYSA-N	0	0	191.234	0.597	10	30		ACEERN
COc1ncncc1CNCCC#N	843407402	583133001	/nfs/dbraw/zinc/13/30/01/583133001.db2.gz	ZAMRPIQQBGTPJN-UHFFFAOYSA-N	0	0	192.222	0.488	10	30		ACEERN
C#C[C@H](C)NCc1cncnc1OC	843409227	583133414	/nfs/dbraw/zinc/13/34/14/583133414.db2.gz	PYFVDYDDYBCEMZ-QMMMGPOBSA-N	0	0	191.234	0.597	10	30		ACEERN
CCN(CC#N)C(=O)C1(F)CC1	843537387	583133769	/nfs/dbraw/zinc/13/37/69/583133769.db2.gz	NQTUAFAUXLPWAV-UHFFFAOYSA-N	0	0	170.187	0.861	10	30		ACEERN
C#CCN(CC)C(=O)C1(OC)CC1	843535416	583133998	/nfs/dbraw/zinc/13/39/98/583133998.db2.gz	IMPUWAYRTYCPNX-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCN(CC)C(=O)C1(F)CC1	843535111	583134043	/nfs/dbraw/zinc/13/40/43/583134043.db2.gz	DRXJVXOYJBQYMK-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C1(F)CC1	843585520	583134293	/nfs/dbraw/zinc/13/42/93/583134293.db2.gz	SDFSOBLECQFMBR-ZETCQYMHSA-N	0	0	169.199	0.969	10	30		ACEERN
N#C[C@@H](NC(=O)C1(F)CC1)C1CC1	843570769	583134307	/nfs/dbraw/zinc/13/43/07/583134307.db2.gz	LDICLQFUWAGDPM-SSDOTTSWSA-N	0	0	182.198	0.907	10	30		ACEERN
N#CCCCNC(=O)C1(F)CC1	843576815	583134385	/nfs/dbraw/zinc/13/43/85/583134385.db2.gz	YWZBORFFJGEPKU-UHFFFAOYSA-N	0	0	170.187	0.908	10	30		ACEERN
COC1(C(=O)N[C@@H](C#N)C2CC2)CC1	843570777	583134391	/nfs/dbraw/zinc/13/43/91/583134391.db2.gz	LGYSNIRMRMGRON-QMMMGPOBSA-N	0	0	194.234	0.584	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1(OC)CC1	843585113	583134414	/nfs/dbraw/zinc/13/44/14/583134414.db2.gz	KBCZMNKOBNJHIH-MRVPVSSYSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@@H](NC(=O)C1(OC)CC1)C(C)C	843591064	583134437	/nfs/dbraw/zinc/13/44/37/583134437.db2.gz	UXEBGCUEMAPYMS-SECBINFHSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCN(CC#N)C(=O)C1(OC)CC1	843589569	583134443	/nfs/dbraw/zinc/13/44/43/583134443.db2.gz	CXQDSWBXEDVLNR-UHFFFAOYSA-N	0	0	192.218	0.151	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1(F)CC1	843585519	583134498	/nfs/dbraw/zinc/13/44/98/583134498.db2.gz	SDFSOBLECQFMBR-SSDOTTSWSA-N	0	0	169.199	0.969	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)C1(F)CC1	843598717	583134503	/nfs/dbraw/zinc/13/45/03/583134503.db2.gz	VFKHDEMSQFYBNA-ZCFIWIBFSA-N	0	0	170.187	0.859	10	30		ACEERN
COC1(C(=O)N[C@H](C#N)C2CC2)CC1	843570774	583134508	/nfs/dbraw/zinc/13/45/08/583134508.db2.gz	LGYSNIRMRMGRON-MRVPVSSYSA-N	0	0	194.234	0.584	10	30		ACEERN
C#C[C@H](NC(=O)C1(OC)CC1)C(C)C	843591065	583134586	/nfs/dbraw/zinc/13/45/86/583134586.db2.gz	UXEBGCUEMAPYMS-VIFPVBQESA-N	0	0	195.262	0.939	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C1(F)CC1	843598716	583134599	/nfs/dbraw/zinc/13/45/99/583134599.db2.gz	VFKHDEMSQFYBNA-LURJTMIESA-N	0	0	170.187	0.859	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C1(OC)CC1	843585114	583134672	/nfs/dbraw/zinc/13/46/72/583134672.db2.gz	KBCZMNKOBNJHIH-QMMMGPOBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(CC#N)C(=O)C1(F)CC1	843591451	583134679	/nfs/dbraw/zinc/13/46/79/583134679.db2.gz	ZHJOYPSZIZORDC-UHFFFAOYSA-N	0	0	180.182	0.474	10	30		ACEERN
C#CCOCCNC(=O)C1(F)CC1	843578902	583134704	/nfs/dbraw/zinc/13/47/04/583134704.db2.gz	UFJVWRQPGYOTGY-UHFFFAOYSA-N	0	0	185.198	0.255	10	30		ACEERN
N#C[C@H](NC(=O)C1(F)CC1)C1CC1	843570770	583134708	/nfs/dbraw/zinc/13/47/08/583134708.db2.gz	LDICLQFUWAGDPM-ZETCQYMHSA-N	0	0	182.198	0.907	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1(OC)CC1	843605304	583135093	/nfs/dbraw/zinc/13/50/93/583135093.db2.gz	XBGXWZJVDWNWDA-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1(F)CC1	843604565	583135098	/nfs/dbraw/zinc/13/50/98/583135098.db2.gz	OFQFQBTXUSOZDG-ZCFIWIBFSA-N	0	0	155.172	0.626	10	30		ACEERN
C#C[C@H](C)NC(=O)C1(F)CC1	843604564	583135438	/nfs/dbraw/zinc/13/54/38/583135438.db2.gz	OFQFQBTXUSOZDG-LURJTMIESA-N	0	0	155.172	0.626	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)C1(F)CC1	843602840	583135117	/nfs/dbraw/zinc/13/51/17/583135117.db2.gz	SHTODEYBVIAQLF-SFYZADRCSA-N	0	0	199.225	0.948	10	30		ACEERN
C#C[C@H](C)NC(=O)C1(OC)CC1	843605305	583135151	/nfs/dbraw/zinc/13/51/51/583135151.db2.gz	XBGXWZJVDWNWDA-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C1(OC)CC1	843604938	583135158	/nfs/dbraw/zinc/13/51/58/583135158.db2.gz	RESFCUGZKVMJMQ-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)COC)C1	843679119	583135203	/nfs/dbraw/zinc/13/52/03/583135203.db2.gz	QTHIZSFKOGNIAM-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)C1(F)CC1	843605608	583135387	/nfs/dbraw/zinc/13/53/87/583135387.db2.gz	NHOVNISHHHGQPP-MRVPVSSYSA-N	0	0	197.209	0.349	10	30		ACEERN
C#C[C@H](CC)NC(=O)C1(OC)CC1	843604937	583135460	/nfs/dbraw/zinc/13/54/60/583135460.db2.gz	RESFCUGZKVMJMQ-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)COC)C1	843679118	583135461	/nfs/dbraw/zinc/13/54/61/583135461.db2.gz	QTHIZSFKOGNIAM-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)C1(F)CC1	843605609	583135470	/nfs/dbraw/zinc/13/54/70/583135470.db2.gz	NHOVNISHHHGQPP-QMMMGPOBSA-N	0	0	197.209	0.349	10	30		ACEERN
C#CCNC(=O)c1cn2c(n1)CCC2	843756941	583135765	/nfs/dbraw/zinc/13/57/65/583135765.db2.gz	TXCFCHFNPQMXMF-UHFFFAOYSA-N	0	0	189.218	0.192	10	30		ACEERN
C=CCNC(=O)C1(F)CC1	843749765	583136058	/nfs/dbraw/zinc/13/60/58/583136058.db2.gz	CGEFFOMQHHCGPE-UHFFFAOYSA-N	0	0	143.161	0.791	10	30		ACEERN
C#CCN(C)Cc1snnc1C	844320022	583141015	/nfs/dbraw/zinc/14/10/15/583141015.db2.gz	GAWWPDILQVEGSQ-UHFFFAOYSA-N	0	0	181.264	0.912	10	30		ACEERN
C#CCNC(=O)C1(F)CC1	843756590	583136172	/nfs/dbraw/zinc/13/61/72/583136172.db2.gz	LIPZHVGEPAMAOG-UHFFFAOYSA-N	0	0	141.145	0.238	10	30		ACEERN
COC1(C(=O)NC2=NO[C@H](C)C2)CC1	843841164	583136420	/nfs/dbraw/zinc/13/64/20/583136420.db2.gz	ZLGPLYSAUDQMFA-ZCFIWIBFSA-N	0	0	198.222	0.404	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CCC(=O)C1	843773352	583136436	/nfs/dbraw/zinc/13/64/36/583136436.db2.gz	ADPWTUKTUNWMOC-SECBINFHSA-N	0	0	193.246	0.837	10	30		ACEERN
C[C@@H](CC#N)NC(=O)C1(F)CC1	843779838	583136454	/nfs/dbraw/zinc/13/64/54/583136454.db2.gz	XUFJLDVZYSBCKP-LURJTMIESA-N	0	0	170.187	0.907	10	30		ACEERN
N#CCNC(=O)c1cn2c(n1)CCC2	843781315	583136488	/nfs/dbraw/zinc/13/64/88/583136488.db2.gz	BZSQDSQWQZDZBM-UHFFFAOYSA-N	0	0	190.206	0.083	10	30		ACEERN
N#CCNC(=O)C1(F)CC1	843782495	583136495	/nfs/dbraw/zinc/13/64/95/583136495.db2.gz	VTIYUEFEEHRWPX-UHFFFAOYSA-N	0	0	142.133	0.128	10	30		ACEERN
CN(CC#N)C(=O)C1(F)CC1	843780844	583136497	/nfs/dbraw/zinc/13/64/97/583136497.db2.gz	RUKAZKKUHKXOHO-UHFFFAOYSA-N	0	0	156.160	0.470	10	30		ACEERN
CN(CCC#N)C(=O)C1(F)CC1	843774024	583136515	/nfs/dbraw/zinc/13/65/15/583136515.db2.gz	LUAUANIFEGMWRG-UHFFFAOYSA-N	0	0	170.187	0.861	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CCC(=O)C1	843773353	583136537	/nfs/dbraw/zinc/13/65/37/583136537.db2.gz	ADPWTUKTUNWMOC-VIFPVBQESA-N	0	0	193.246	0.837	10	30		ACEERN
N#C[C@@H]1CN(C(=O)C2(F)CC2)CCO1	843790751	583136540	/nfs/dbraw/zinc/13/65/40/583136540.db2.gz	GHFFZKZAPWHDQK-SSDOTTSWSA-N	0	0	198.197	0.239	10	30		ACEERN
COC1(C(=O)NC2=NO[C@@H](C)C2)CC1	843841163	583136599	/nfs/dbraw/zinc/13/65/99/583136599.db2.gz	ZLGPLYSAUDQMFA-LURJTMIESA-N	0	0	198.222	0.404	10	30		ACEERN
C[C@H](CC#N)NC(=O)C1(F)CC1	843779839	583136632	/nfs/dbraw/zinc/13/66/32/583136632.db2.gz	XUFJLDVZYSBCKP-ZCFIWIBFSA-N	0	0	170.187	0.907	10	30		ACEERN
C[C@@H](C#N)CNC(=O)C1(F)CC1	843794170	583136636	/nfs/dbraw/zinc/13/66/36/583136636.db2.gz	NCOCQMUIPZTGBN-LURJTMIESA-N	0	0	170.187	0.764	10	30		ACEERN
C[C@H](C#N)CNC(=O)C1(F)CC1	843794171	583136762	/nfs/dbraw/zinc/13/67/62/583136762.db2.gz	NCOCQMUIPZTGBN-ZCFIWIBFSA-N	0	0	170.187	0.764	10	30		ACEERN
N#C[C@H]1CN(C(=O)C2(F)CC2)CCO1	843790752	583136795	/nfs/dbraw/zinc/13/67/95/583136795.db2.gz	GHFFZKZAPWHDQK-ZETCQYMHSA-N	0	0	198.197	0.239	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CCC(=O)C1	843857762	583137090	/nfs/dbraw/zinc/13/70/90/583137090.db2.gz	AWVCYNAGVWNVFU-SFYZADRCSA-N	0	0	179.219	0.494	10	30		ACEERN
CC#CCNC(=O)C1(F)CC1	843841840	583137095	/nfs/dbraw/zinc/13/70/95/583137095.db2.gz	HGLUSTINASHPRR-UHFFFAOYSA-N	0	0	155.172	0.628	10	30		ACEERN
C[C@H]1CC(NC(=O)C2(F)CC2)=NO1	843840401	583137118	/nfs/dbraw/zinc/13/71/18/583137118.db2.gz	NAMKZWZFYIDOPA-YFKPBYRVSA-N	0	0	186.186	0.727	10	30		ACEERN
C[C@@H]1CC(NC(=O)C2(F)CC2)=NO1	843840400	583137189	/nfs/dbraw/zinc/13/71/89/583137189.db2.gz	NAMKZWZFYIDOPA-RXMQYKEDSA-N	0	0	186.186	0.727	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCC(=O)C1	843857764	583137378	/nfs/dbraw/zinc/13/73/78/583137378.db2.gz	AWVCYNAGVWNVFU-YUMQZZPRSA-N	0	0	179.219	0.494	10	30		ACEERN
C#CCN(C)C(=O)C1(OC)CC1	843865711	583137410	/nfs/dbraw/zinc/13/74/10/583137410.db2.gz	HDLYTSFUFQCNPX-UHFFFAOYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCC(=O)C1	843857759	583137433	/nfs/dbraw/zinc/13/74/33/583137433.db2.gz	AWVCYNAGVWNVFU-JGVFFNPUSA-N	0	0	179.219	0.494	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1(F)CC1	843853879	583137447	/nfs/dbraw/zinc/13/74/47/583137447.db2.gz	GAGCTOXLFMTKDC-ZETCQYMHSA-N	0	0	187.214	0.542	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CCC(=O)C1	843857756	583137450	/nfs/dbraw/zinc/13/74/50/583137450.db2.gz	AWVCYNAGVWNVFU-HTQZYQBOSA-N	0	0	179.219	0.494	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1(F)CC1	843853878	583137483	/nfs/dbraw/zinc/13/74/83/583137483.db2.gz	GAGCTOXLFMTKDC-SSDOTTSWSA-N	0	0	187.214	0.542	10	30		ACEERN
C#C[C@H](CO)NC(=O)OCCCF	867341286	583137665	/nfs/dbraw/zinc/13/76/65/583137665.db2.gz	JVFSIMQFZSUQOF-SSDOTTSWSA-N	0	0	189.186	0.066	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)[C@@H](C)O)C1	843998849	583137669	/nfs/dbraw/zinc/13/76/69/583137669.db2.gz	IHCVYALUUNLYBA-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OCCC(C)C	867340539	583137704	/nfs/dbraw/zinc/13/77/04/583137704.db2.gz	ANDDKEIWZGQHJY-VIFPVBQESA-N	0	0	199.250	0.753	10	30		ACEERN
C#CC1CCN(C(=O)C=NOC)CC1	844046193	583137711	/nfs/dbraw/zinc/13/77/11/583137711.db2.gz	DVLHTLCEZJRUAG-UHFFFAOYSA-N	0	0	194.234	0.490	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)C#C)C1	844000428	583137735	/nfs/dbraw/zinc/13/77/35/583137735.db2.gz	BRCBKJJAGFWODA-SNVBAGLBSA-N	0	0	175.231	0.882	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)[C@H](C)O)C1	843998851	583137802	/nfs/dbraw/zinc/13/78/02/583137802.db2.gz	IHCVYALUUNLYBA-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)NC[C@H](CC)C(=O)OC	844024497	583137822	/nfs/dbraw/zinc/13/78/22/583137822.db2.gz	NUGQJGWGLGPZRR-QMMMGPOBSA-N	0	0	197.234	0.325	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OCCCF	867341287	583137852	/nfs/dbraw/zinc/13/78/52/583137852.db2.gz	JVFSIMQFZSUQOF-ZETCQYMHSA-N	0	0	189.186	0.066	10	30		ACEERN
CC#CC(=O)NCCC1(COC)CC1	843962027	583137866	/nfs/dbraw/zinc/13/78/66/583137866.db2.gz	PDVLRYOZDKVIKZ-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CC(=O)NC[C@@H](CC)C(=O)OC	844024496	583137908	/nfs/dbraw/zinc/13/79/08/583137908.db2.gz	NUGQJGWGLGPZRR-MRVPVSSYSA-N	0	0	197.234	0.325	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)C#C)C1	844000427	583137945	/nfs/dbraw/zinc/13/79/45/583137945.db2.gz	BRCBKJJAGFWODA-JTQLQIEISA-N	0	0	175.231	0.882	10	30		ACEERN
C#C[C@H](CO)NC(=O)OCCC(C)C	867340538	583137952	/nfs/dbraw/zinc/13/79/52/583137952.db2.gz	ANDDKEIWZGQHJY-SECBINFHSA-N	0	0	199.250	0.753	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)[C@H](C)O)C1	843998850	583137962	/nfs/dbraw/zinc/13/79/62/583137962.db2.gz	IHCVYALUUNLYBA-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#C[C@H](CO)NC(=O)OCC1CC1	867339295	583137991	/nfs/dbraw/zinc/13/79/91/583137991.db2.gz	FQWOCZKIACIDHV-MRVPVSSYSA-N	0	0	183.207	0.117	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)CO)C1	843999269	583138003	/nfs/dbraw/zinc/13/80/03/583138003.db2.gz	MJKSQGNTSQRDLS-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CC(=O)Nc1n[nH]cc1C1CC1	843966600	583138013	/nfs/dbraw/zinc/13/80/13/583138013.db2.gz	LLVGPMQQGIBUNX-UHFFFAOYSA-N	0	0	175.191	0.859	10	30		ACEERN
C#CC(=O)NCCC1(COC)CC1	843962713	583138052	/nfs/dbraw/zinc/13/80/52/583138052.db2.gz	ZZHQOEAPNCPDKJ-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CCON(C(=O)C=NOC)C(C)C	844073219	583138069	/nfs/dbraw/zinc/13/80/69/583138069.db2.gz	CIUSLVAAKOBSFB-UHFFFAOYSA-N	0	0	188.227	0.807	10	30		ACEERN
C#C[C@@H](CO)NC(=O)OCC1CC1	867339296	583138076	/nfs/dbraw/zinc/13/80/76/583138076.db2.gz	FQWOCZKIACIDHV-QMMMGPOBSA-N	0	0	183.207	0.117	10	30		ACEERN
C#CC[C@@H]1CCCN(C(=O)CO)C1	843999268	583138086	/nfs/dbraw/zinc/13/80/86/583138086.db2.gz	MJKSQGNTSQRDLS-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CC[C@H]1CCCN(C(=O)[C@@H](C)O)C1	843998852	583138097	/nfs/dbraw/zinc/13/80/97/583138097.db2.gz	IHCVYALUUNLYBA-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
N#Cc1cc(C(=O)N2CC(F)C2)co1	867354719	583140345	/nfs/dbraw/zinc/14/03/45/583140345.db2.gz	JCBCOQIRIUKJOY-UHFFFAOYSA-N	0	0	194.165	0.945	10	30		ACEERN
C#CCN(C)Cc1cc2n(n1)CCC2	844322344	583141045	/nfs/dbraw/zinc/14/10/45/583141045.db2.gz	ZXZOOBSCVZGZHJ-UHFFFAOYSA-N	0	0	189.262	0.894	10	30		ACEERN
C[C@@H]1OCC(=Nn2cnnc2)[C@H]1C	844562374	583142360	/nfs/dbraw/zinc/14/23/60/583142360.db2.gz	HCWKAMUKBDVOIQ-BQBZGAKWSA-N	0	0	180.211	0.537	10	30		ACEERN
C[C@@H]1OCC(=NN2CCOCC2)[C@@H]1C	844566641	583142434	/nfs/dbraw/zinc/14/24/34/583142434.db2.gz	HQIGEXIKZCLERV-BDAKNGLRSA-N	0	0	198.266	0.729	10	30		ACEERN
C#CCN1CC(C)(C)O[C@@H]2COC[C@H]21	844467539	583142460	/nfs/dbraw/zinc/14/24/60/583142460.db2.gz	FKJRODUJCXCBGR-NXEZZACHSA-N	0	0	195.262	0.498	10	30		ACEERN
C[C@@H]1OCC(=NN2CCOCC2)[C@H]1C	844566643	583142672	/nfs/dbraw/zinc/14/26/72/583142672.db2.gz	HQIGEXIKZCLERV-IUCAKERBSA-N	0	0	198.266	0.729	10	30		ACEERN
C[C@H]1C(=Nn2cnnc2)CO[C@@H]1C	844562377	583142742	/nfs/dbraw/zinc/14/27/42/583142742.db2.gz	HCWKAMUKBDVOIQ-RNFRBKRXSA-N	0	0	180.211	0.537	10	30		ACEERN
C[C@H]1OCC(=Nn2cnnc2)[C@H]1C	844562376	583142848	/nfs/dbraw/zinc/14/28/48/583142848.db2.gz	HCWKAMUKBDVOIQ-NKWVEPMBSA-N	0	0	180.211	0.537	10	30		ACEERN
C[C@H]1OCC(=NN2CCOCC2)[C@H]1C	844566642	583142869	/nfs/dbraw/zinc/14/28/69/583142869.db2.gz	HQIGEXIKZCLERV-DTWKUNHWSA-N	0	0	198.266	0.729	10	30		ACEERN
C(=NN1CCOCC1)c1ccns1	844566127	583142929	/nfs/dbraw/zinc/14/29/29/583142929.db2.gz	ALSYTJIXOMJXGM-UHFFFAOYSA-N	0	0	197.263	0.809	10	30		ACEERN
C[C@H]1C(=NN2CCOCC2)CO[C@@H]1C	844566644	583142992	/nfs/dbraw/zinc/14/29/92/583142992.db2.gz	HQIGEXIKZCLERV-RKDXNWHRSA-N	0	0	198.266	0.729	10	30		ACEERN
C[C@@H]1OCC(=Nn2cnnc2)[C@@H]1C	844562379	583143013	/nfs/dbraw/zinc/14/30/13/583143013.db2.gz	HCWKAMUKBDVOIQ-RQJHMYQMSA-N	0	0	180.211	0.537	10	30		ACEERN
C[C@@H]1OCC(=NN[C@H](C)CO)[C@@H]1C	844584141	583143172	/nfs/dbraw/zinc/14/31/72/583143172.db2.gz	ONUZJPQVEXEGIV-PRJMDXOYSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@@H]1OCC(=NN[C@H]2CCOC2)[C@H]1C	844595022	583143199	/nfs/dbraw/zinc/14/31/99/583143199.db2.gz	XRYHKDZDKUZVPI-CIUDSAMLSA-N	0	0	198.266	0.776	10	30		ACEERN
C[C@H](O)CN(C)N=Cc1ccns1	844602041	583143229	/nfs/dbraw/zinc/14/32/29/583143229.db2.gz	NJLURFGCGNUTTB-ZETCQYMHSA-N	0	0	199.279	0.790	10	30		ACEERN
C[C@@H]1OCC(=NN[C@H]2CCOC2)[C@@H]1C	844595024	583143249	/nfs/dbraw/zinc/14/32/49/583143249.db2.gz	XRYHKDZDKUZVPI-VGMNWLOBSA-N	0	0	198.266	0.776	10	30		ACEERN
C[C@@H](CO)NN=Cc1ccns1	844583880	583143300	/nfs/dbraw/zinc/14/33/00/583143300.db2.gz	IJWNMEYOGQDGRQ-LURJTMIESA-N	0	0	185.252	0.447	10	30		ACEERN
C=CC[C@H]1CCC(N=NCC(N)=O)C1	844593760	583143304	/nfs/dbraw/zinc/14/33/04/583143304.db2.gz	PWQBDHUJRQJWEY-QMMMGPOBSA-N	0	0	195.266	0.794	10	30		ACEERN
C[C@H]1C(=NN[C@H](C)CO)CO[C@@H]1C	844584138	583143655	/nfs/dbraw/zinc/14/36/55/583143655.db2.gz	ONUZJPQVEXEGIV-BWZBUEFSSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@H](CO)NN=C1CO[C@H](C)[C@@H]1C	844584140	583143376	/nfs/dbraw/zinc/14/33/76/583143376.db2.gz	ONUZJPQVEXEGIV-GJMOJQLCSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@@H](O)CN(C)N=Cc1ccns1	844602040	583143383	/nfs/dbraw/zinc/14/33/83/583143383.db2.gz	NJLURFGCGNUTTB-SSDOTTSWSA-N	0	0	199.279	0.790	10	30		ACEERN
C[C@@H]1OCC(=NN[C@@H]2CCOC2)[C@@H]1C	844595023	583143435	/nfs/dbraw/zinc/14/34/35/583143435.db2.gz	XRYHKDZDKUZVPI-HRDYMLBCSA-N	0	0	198.266	0.776	10	30		ACEERN
C[C@@H]1OCC(=NN[C@H](C)CO)[C@H]1C	844584139	583143468	/nfs/dbraw/zinc/14/34/68/583143468.db2.gz	ONUZJPQVEXEGIV-CSMHCCOUSA-N	0	0	186.255	0.368	10	30		ACEERN
C=CC[C@@H]1CCC(N=NCC(N)=O)C1	844593759	583143483	/nfs/dbraw/zinc/14/34/83/583143483.db2.gz	PWQBDHUJRQJWEY-MRVPVSSYSA-N	0	0	195.266	0.794	10	30		ACEERN
C[C@H](CO)NN=Cc1ccns1	844583881	583143504	/nfs/dbraw/zinc/14/35/04/583143504.db2.gz	IJWNMEYOGQDGRQ-ZCFIWIBFSA-N	0	0	185.252	0.447	10	30		ACEERN
C[C@@H]1OCC(=NN[C@@H]2CCOC2)[C@H]1C	844595025	583143563	/nfs/dbraw/zinc/14/35/63/583143563.db2.gz	XRYHKDZDKUZVPI-XHNCKOQMSA-N	0	0	198.266	0.776	10	30		ACEERN
C(=NN[C@H]1CCOC1)c1ccns1	844592829	583143586	/nfs/dbraw/zinc/14/35/86/583143586.db2.gz	GIWKTGYTTCPRDM-ZETCQYMHSA-N	0	0	197.263	0.856	10	30		ACEERN
C(=NN[C@@H]1CCOC1)c1ccns1	844592828	583143611	/nfs/dbraw/zinc/14/36/11/583143611.db2.gz	GIWKTGYTTCPRDM-SSDOTTSWSA-N	0	0	197.263	0.856	10	30		ACEERN
C#CCNN=C1CO[C@H](C)[C@H]1C	844600004	583143926	/nfs/dbraw/zinc/14/39/26/583143926.db2.gz	GIFUBYYXHJGXDI-HTQZYQBOSA-N	0	0	166.224	0.620	10	30		ACEERN
OCCNN=Cc1ccns1	844599682	583143942	/nfs/dbraw/zinc/14/39/42/583143942.db2.gz	LXWCXHVYXHBOOV-UHFFFAOYSA-N	0	0	171.225	0.059	10	30		ACEERN
CC[C@H](O)CNN=Cc1ccns1	844598664	583143961	/nfs/dbraw/zinc/14/39/61/583143961.db2.gz	ZADGZNCQQCXKBH-ZETCQYMHSA-N	0	0	199.279	0.838	10	30		ACEERN
CCN(CCO)N=Cc1ccns1	844601432	583143966	/nfs/dbraw/zinc/14/39/66/583143966.db2.gz	MQRUNACVDLRZHF-UHFFFAOYSA-N	0	0	199.279	0.791	10	30		ACEERN
C#CCNN=C1CO[C@H](C)[C@@H]1C	844600005	583144074	/nfs/dbraw/zinc/14/40/74/583144074.db2.gz	GIFUBYYXHJGXDI-JGVFFNPUSA-N	0	0	166.224	0.620	10	30		ACEERN
C[C@H]1C(N=Nc2nc[nH]n2)CO[C@@H]1C	844596204	583144098	/nfs/dbraw/zinc/14/40/98/583144098.db2.gz	HVLWKNWZQBTOBX-PHDIDXHHSA-N	0	0	195.226	0.627	10	30		ACEERN
C[C@H]1OCC(N=Nc2nc[nH]n2)[C@H]1C	844596203	583144106	/nfs/dbraw/zinc/14/41/06/583144106.db2.gz	HVLWKNWZQBTOBX-NTSWFWBYSA-N	0	0	195.226	0.627	10	30		ACEERN
C#CCNN=C1CO[C@@H](C)[C@@H]1C	844600007	583144161	/nfs/dbraw/zinc/14/41/61/583144161.db2.gz	GIFUBYYXHJGXDI-YUMQZZPRSA-N	0	0	166.224	0.620	10	30		ACEERN
CC[C@@H](O)CNN=Cc1ccns1	844598653	583144272	/nfs/dbraw/zinc/14/42/72/583144272.db2.gz	ZADGZNCQQCXKBH-SSDOTTSWSA-N	0	0	199.279	0.838	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@@H](C)[C@@H]1C	844599506	583144281	/nfs/dbraw/zinc/14/42/81/583144281.db2.gz	HEURIHHDUSSATM-FXQIFTODSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@@H](C)[C@H]1C	844599507	583144286	/nfs/dbraw/zinc/14/42/86/583144286.db2.gz	HEURIHHDUSSATM-RNJXMRFFSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@H](O)CNN=Cc1ccns1	844599823	583144299	/nfs/dbraw/zinc/14/42/99/583144299.db2.gz	NHEHCTWCWQIEEH-LURJTMIESA-N	0	0	185.252	0.447	10	30		ACEERN
C#CCNN=C1CO[C@@H](C)[C@H]1C	844600006	583144309	/nfs/dbraw/zinc/14/43/09/583144309.db2.gz	GIFUBYYXHJGXDI-SFYZADRCSA-N	0	0	166.224	0.620	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@H](C)[C@@H]1C	844599505	583144314	/nfs/dbraw/zinc/14/43/14/583144314.db2.gz	HEURIHHDUSSATM-BIIVOSGPSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@@H](CO)N(C)N=Cc1ccns1	844600075	583144328	/nfs/dbraw/zinc/14/43/28/583144328.db2.gz	APIFIMWKQCTRJV-ZETCQYMHSA-N	0	0	199.279	0.790	10	30		ACEERN
C[C@@H](O)CNN=Cc1ccns1	844599824	583144337	/nfs/dbraw/zinc/14/43/37/583144337.db2.gz	NHEHCTWCWQIEEH-ZCFIWIBFSA-N	0	0	185.252	0.447	10	30		ACEERN
C[C@@H]1OCC(N=Nc2nc[nH]n2)[C@@H]1C	844596206	583144339	/nfs/dbraw/zinc/14/43/39/583144339.db2.gz	HVLWKNWZQBTOBX-RITPCOANSA-N	0	0	195.226	0.627	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@H](C)[C@H]1C	844599508	583144354	/nfs/dbraw/zinc/14/43/54/583144354.db2.gz	HEURIHHDUSSATM-XLPZGREQSA-N	0	0	186.255	0.368	10	30		ACEERN
C[C@H](CO)N(C)N=Cc1ccns1	844600074	583144381	/nfs/dbraw/zinc/14/43/81/583144381.db2.gz	APIFIMWKQCTRJV-SSDOTTSWSA-N	0	0	199.279	0.790	10	30		ACEERN
C[C@@H]1OCC(N=Nc2nc[nH]n2)[C@H]1C	844596208	583144391	/nfs/dbraw/zinc/14/43/91/583144391.db2.gz	HVLWKNWZQBTOBX-WDSKDSINSA-N	0	0	195.226	0.627	10	30		ACEERN
C=C(C)CON=C1CCN(C)C1=O	844618044	583144978	/nfs/dbraw/zinc/14/49/78/583144978.db2.gz	HIODSPYUALIDMH-UHFFFAOYSA-N	0	0	182.223	0.797	10	30		ACEERN
C=C(C)CON=Cc1cnon1	844619599	583145419	/nfs/dbraw/zinc/14/54/19/583145419.db2.gz	BOKVEIQOAGWHKD-UHFFFAOYSA-N	0	0	167.168	0.996	10	30		ACEERN
C=C(C)CON=C1COCCOC1	844619547	583145493	/nfs/dbraw/zinc/14/54/93/583145493.db2.gz	HMHPOLKGIHFCNZ-UHFFFAOYSA-N	0	0	185.223	0.982	10	30		ACEERN
C=C[C@@H](C)ON=Cc1cn(C)nn1	844621460	583146257	/nfs/dbraw/zinc/14/62/57/583146257.db2.gz	HJVMOUDCWYEGRN-SSDOTTSWSA-N	0	0	180.211	0.740	10	30		ACEERN
C=C[C@H](C)ON=Cc1cn(C)nn1	844621461	583146341	/nfs/dbraw/zinc/14/63/41/583146341.db2.gz	HJVMOUDCWYEGRN-ZETCQYMHSA-N	0	0	180.211	0.740	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1nccn1C	844780580	583147677	/nfs/dbraw/zinc/14/76/77/583147677.db2.gz	VUIVHZYEUWXGFP-ZETCQYMHSA-N	0	0	195.222	0.656	10	30		ACEERN
C=CCNC(=O)N(C)[C@H](C)CCO	844845264	583147702	/nfs/dbraw/zinc/14/77/02/583147702.db2.gz	NTSXZLGAUCKIKK-MRVPVSSYSA-N	0	0	186.255	0.585	10	30		ACEERN
C=C(C)CONC(=O)c1nccn1C	844780322	583148062	/nfs/dbraw/zinc/14/80/62/583148062.db2.gz	OHCIMBAZMDOGSY-UHFFFAOYSA-N	0	0	195.222	0.658	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1nccn1C	844780579	583147770	/nfs/dbraw/zinc/14/77/70/583147770.db2.gz	VUIVHZYEUWXGFP-SSDOTTSWSA-N	0	0	195.222	0.656	10	30		ACEERN
N#CCCN1C(=O)N[C@H](CCF)C1=O	844729146	583147790	/nfs/dbraw/zinc/14/77/90/583147790.db2.gz	GGIXGOBBBSQMKB-ZCFIWIBFSA-N	0	0	199.185	0.180	10	30		ACEERN
C#CC[N@@H+]1[C@H](C)CC[C@@H]1C(=O)[O-]	844836598	583147891	/nfs/dbraw/zinc/14/78/91/583147891.db2.gz	IFKSPIGQNZFLNP-HTQZYQBOSA-N	0	0	167.208	0.557	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H](C)CCO	844845267	583147957	/nfs/dbraw/zinc/14/79/57/583147957.db2.gz	NTSXZLGAUCKIKK-QMMMGPOBSA-N	0	0	186.255	0.585	10	30		ACEERN
N#CCCN1C(=O)N[C@@H](CCF)C1=O	844728693	583148195	/nfs/dbraw/zinc/14/81/95/583148195.db2.gz	GGIXGOBBBSQMKB-LURJTMIESA-N	0	0	199.185	0.180	10	30		ACEERN
CONC(=O)NCC1(C#N)CCCC1	845123224	583148966	/nfs/dbraw/zinc/14/89/66/583148966.db2.gz	USMQDVUSCNDKKR-UHFFFAOYSA-N	0	0	197.238	0.931	10	30		ACEERN
C[C@H](C#N)OC(=O)c1coc(CO)c1	845392885	583149149	/nfs/dbraw/zinc/14/91/49/583149149.db2.gz	WUMHWTSIKSVQJS-ZCFIWIBFSA-N	0	0	195.174	0.841	10	30		ACEERN
N#CCOC(=O)c1coc(CO)c1	845391148	583149599	/nfs/dbraw/zinc/14/95/99/583149599.db2.gz	BMUNMJFOVZOGIL-UHFFFAOYSA-N	0	0	181.147	0.452	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1coc(CO)c1	845392881	583149166	/nfs/dbraw/zinc/14/91/66/583149166.db2.gz	WUMHWTSIKSVQJS-LURJTMIESA-N	0	0	195.174	0.841	10	30		ACEERN
C#CCCOC(=O)c1coc(CO)c1	845394284	583149422	/nfs/dbraw/zinc/14/94/22/583149422.db2.gz	YEPOROKSEUZPLI-UHFFFAOYSA-N	0	0	194.186	0.952	10	30		ACEERN
CCC(C#N)C(=O)N[C@@H](C#N)C1CC1	845468235	583150088	/nfs/dbraw/zinc/15/00/88/583150088.db2.gz	MYNFYSPYZXEQDH-APPZFPTMSA-N	0	0	191.234	0.955	10	30		ACEERN
CCC(C#N)C(=O)N[C@@H](C#N)C1CC1	845468237	583150117	/nfs/dbraw/zinc/15/01/17/583150117.db2.gz	MYNFYSPYZXEQDH-CBAPKCEASA-N	0	0	191.234	0.955	10	30		ACEERN
CCC(C#N)C(=O)N[C@H](C#N)C1CC1	845468241	583150334	/nfs/dbraw/zinc/15/03/34/583150334.db2.gz	MYNFYSPYZXEQDH-VXNVDRBHSA-N	0	0	191.234	0.955	10	30		ACEERN
CCC(C#N)C(=O)N[C@H](C#N)C1CC1	845468239	583150340	/nfs/dbraw/zinc/15/03/40/583150340.db2.gz	MYNFYSPYZXEQDH-IONNQARKSA-N	0	0	191.234	0.955	10	30		ACEERN
C=C(C)CONC(=O)N1CCC1	845589629	583150358	/nfs/dbraw/zinc/15/03/58/583150358.db2.gz	HSEZOPRNXARQFA-UHFFFAOYSA-N	0	0	170.212	0.909	10	30		ACEERN
C=C[C@@H](C)ONC(=O)N1CCCO1	845615888	583150746	/nfs/dbraw/zinc/15/07/46/583150746.db2.gz	DDCFLLJKHGJYAP-SSDOTTSWSA-N	0	0	186.211	0.839	10	30		ACEERN
C=C[C@H](C)ONC(=O)N(C)OC	845622819	583150894	/nfs/dbraw/zinc/15/08/94/583150894.db2.gz	FOUPTYUOEQHPEY-LURJTMIESA-N	0	0	174.200	0.695	10	30		ACEERN
C=C(C)CONC(=O)N1CCCO1	845612728	583151063	/nfs/dbraw/zinc/15/10/63/583151063.db2.gz	YUMOEMFKFPRAQX-UHFFFAOYSA-N	0	0	186.211	0.841	10	30		ACEERN
C=C[C@@H](C)ONC(=O)N(C)OC	845622820	583151066	/nfs/dbraw/zinc/15/10/66/583151066.db2.gz	FOUPTYUOEQHPEY-ZCFIWIBFSA-N	0	0	174.200	0.695	10	30		ACEERN
C=C[C@H](C)ONC(=O)N1CCCO1	845615889	583151214	/nfs/dbraw/zinc/15/12/14/583151214.db2.gz	DDCFLLJKHGJYAP-ZETCQYMHSA-N	0	0	186.211	0.839	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C/COC	867394240	583151442	/nfs/dbraw/zinc/15/14/42/583151442.db2.gz	XVIKHCHDCHPFPA-OTQAPUNGSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C\COC	867394243	583151661	/nfs/dbraw/zinc/15/16/61/583151661.db2.gz	XVIKHCHDCHPFPA-XTULLQBASA-N	0	0	199.250	0.242	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C\COC	867394242	583151723	/nfs/dbraw/zinc/15/17/23/583151723.db2.gz	XVIKHCHDCHPFPA-RNEXMXFGSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C/COC	867394236	583151815	/nfs/dbraw/zinc/15/18/15/583151815.db2.gz	XVIKHCHDCHPFPA-DNQSNQRASA-N	0	0	199.250	0.242	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CCCO1	845931350	583152084	/nfs/dbraw/zinc/15/20/84/583152084.db2.gz	OFMKASHOWYNPQO-SSDOTTSWSA-N	0	0	168.196	0.700	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CCCO1	845931351	583152204	/nfs/dbraw/zinc/15/22/04/583152204.db2.gz	OFMKASHOWYNPQO-ZETCQYMHSA-N	0	0	168.196	0.700	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)CCC(C)=O	845900765	583152253	/nfs/dbraw/zinc/15/22/53/583152253.db2.gz	VNFXPAHSMUTCTK-SECBINFHSA-N	0	0	196.250	0.974	10	30		ACEERN
C#CCN(C)C(=O)Cc1cc(C)no1	845998357	583152409	/nfs/dbraw/zinc/15/24/09/583152409.db2.gz	AORDHGGLWYKDID-UHFFFAOYSA-N	0	0	192.218	0.617	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)CCC(C)=O	845900766	583152460	/nfs/dbraw/zinc/15/24/60/583152460.db2.gz	VNFXPAHSMUTCTK-VIFPVBQESA-N	0	0	196.250	0.974	10	30		ACEERN
C#CC(=O)N[C@H](C)COCC1CC1	846527088	583154519	/nfs/dbraw/zinc/15/45/19/583154519.db2.gz	GSQQTIWJXGFWBK-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@@H](C)COCC1CC1	846527089	583154616	/nfs/dbraw/zinc/15/46/16/583154616.db2.gz	GSQQTIWJXGFWBK-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C(C)CONC(=O)C1CC(C)(O)C1	846534725	583154635	/nfs/dbraw/zinc/15/46/35/583154635.db2.gz	ZMFPAVOMEJBSGN-UHFFFAOYSA-N	0	0	199.250	0.771	10	30		ACEERN
C=C(C)CONC(=O)C#CC	846534804	583154736	/nfs/dbraw/zinc/15/47/36/583154736.db2.gz	BVNWQFLKIDZBPX-UHFFFAOYSA-N	0	0	153.181	0.634	10	30		ACEERN
C=C(C)CONC(=O)C[C@@H](O)CC	846534587	583154755	/nfs/dbraw/zinc/15/47/55/583154755.db2.gz	UKMDTDSRMMVVLT-QMMMGPOBSA-N	0	0	187.239	0.771	10	30		ACEERN
C=C(C)CONC(=O)C[C@H](O)CC	846534586	583154935	/nfs/dbraw/zinc/15/49/35/583154935.db2.gz	UKMDTDSRMMVVLT-MRVPVSSYSA-N	0	0	187.239	0.771	10	30		ACEERN
C=C(C)CO[N-]C(=O)C[NH+](C)C	846537561	583155256	/nfs/dbraw/zinc/15/52/56/583155256.db2.gz	ACFBUEYLKFRSJG-UHFFFAOYSA-N	0	0	172.228	0.172	10	30		ACEERN
C=C[C@@H](C)ONC(=O)CCOC	846547965	583156333	/nfs/dbraw/zinc/15/63/33/583156333.db2.gz	CFAOOQXHJOFUAK-SSDOTTSWSA-N	0	0	173.212	0.645	10	30		ACEERN
C=C[C@H](C)ONC(=O)CCOC	846547968	583156607	/nfs/dbraw/zinc/15/66/07/583156607.db2.gz	CFAOOQXHJOFUAK-ZETCQYMHSA-N	0	0	173.212	0.645	10	30		ACEERN
C=C[C@H](C)ONC(=O)C1CC(C)(O)C1	846554702	583157967	/nfs/dbraw/zinc/15/79/67/583157967.db2.gz	NORXYMITXCNDIK-JEUQWKINSA-N	0	0	199.250	0.770	10	30		ACEERN
C#CC(=O)NCCC1(CO)CCC1	846569526	583158187	/nfs/dbraw/zinc/15/81/87/583158187.db2.gz	ZFCVCLNZEOJVAT-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
C=C[C@@H](C)ONC(=O)C1CC(C)(O)C1	846554703	583158252	/nfs/dbraw/zinc/15/82/52/583158252.db2.gz	NORXYMITXCNDIK-ZNFPMYQNSA-N	0	0	199.250	0.770	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2[C@H](C1)C2(F)F	846600216	583158259	/nfs/dbraw/zinc/15/82/59/583158259.db2.gz	BETMPSJQPIUVJN-KNVOCYPGSA-N	0	0	185.173	0.733	10	30		ACEERN
CC#CC(=O)N(C)[C@H](C)CCO	846595155	583158265	/nfs/dbraw/zinc/15/82/65/583158265.db2.gz	FKXGFZHOXHGFNO-MRVPVSSYSA-N	0	0	169.224	0.239	10	30		ACEERN
CC#CC(=O)N(C)[C@@H](C)CCO	846595156	583158428	/nfs/dbraw/zinc/15/84/28/583158428.db2.gz	FKXGFZHOXHGFNO-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
CC#CC(=O)NCCC1(CO)CCC1	846562465	583158588	/nfs/dbraw/zinc/15/85/88/583158588.db2.gz	IUVFRODMAKSYLA-UHFFFAOYSA-N	0	0	195.262	0.679	10	30		ACEERN
C#CCNC(=O)N1CCC[C@@H](C#C)C1	846758829	583159492	/nfs/dbraw/zinc/15/94/92/583159492.db2.gz	GHEDRYPJSJAHFS-SNVBAGLBSA-N	0	0	190.246	0.674	10	30		ACEERN
C#CC(=O)N1CC[C@@]2(C1)CC2(F)F	846622827	583158878	/nfs/dbraw/zinc/15/88/78/583158878.db2.gz	YHKGUOVBUJPERV-QMMMGPOBSA-N	0	0	185.173	0.877	10	30		ACEERN
C#CC(=O)N1CC[C@]2(C1)CC2(F)F	846622826	583159118	/nfs/dbraw/zinc/15/91/18/583159118.db2.gz	YHKGUOVBUJPERV-MRVPVSSYSA-N	0	0	185.173	0.877	10	30		ACEERN
C#CCNC(=O)NCC1(COC)CC1	846758358	583159480	/nfs/dbraw/zinc/15/94/80/583159480.db2.gz	BVFYZGFTWNMBLB-UHFFFAOYSA-N	0	0	196.250	0.345	10	30		ACEERN
C#CCNC(=O)N1CCC[C@H](C#C)C1	846758825	583159742	/nfs/dbraw/zinc/15/97/42/583159742.db2.gz	GHEDRYPJSJAHFS-JTQLQIEISA-N	0	0	190.246	0.674	10	30		ACEERN
C#CCN(CC#C)Cc1cnsn1	846806978	583160394	/nfs/dbraw/zinc/16/03/94/583160394.db2.gz	KGGIBVGTKSRJQU-UHFFFAOYSA-N	0	0	191.259	0.607	10	30		ACEERN
CCN1C[C@H](CN(C)CC#N)OC1=O	846796850	583160402	/nfs/dbraw/zinc/16/04/02/583160402.db2.gz	MQNLDUTYQYQFJR-QMMMGPOBSA-N	0	0	197.238	0.282	10	30		ACEERN
CCN1C[C@@H](CN(C)CC#N)OC1=O	846796849	583160403	/nfs/dbraw/zinc/16/04/03/583160403.db2.gz	MQNLDUTYQYQFJR-MRVPVSSYSA-N	0	0	197.238	0.282	10	30		ACEERN
C#CCN(CC)Cc1cnsn1	846811056	583160566	/nfs/dbraw/zinc/16/05/66/583160566.db2.gz	HAFBCPSPCOMJFT-UHFFFAOYSA-N	0	0	181.264	0.993	10	30		ACEERN
C=CCCn1cc(CN(C)OC)nn1	846771467	583160646	/nfs/dbraw/zinc/16/06/46/583160646.db2.gz	KBRBYFFGXYUNDA-UHFFFAOYSA-N	0	0	196.254	0.847	10	30		ACEERN
CC1(C#N)CN(CCF)C1	846882013	583160798	/nfs/dbraw/zinc/16/07/98/583160798.db2.gz	HCVBXMQTWSZZAO-UHFFFAOYSA-N	0	0	142.177	0.801	10	30		ACEERN
C=C(Cl)CN1CCn2nncc2C1	847038773	583161587	/nfs/dbraw/zinc/16/15/87/583161587.db2.gz	YRHCOBRTNZOIDI-UHFFFAOYSA-N	0	0	198.657	0.846	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C\OCC	847728702	583164661	/nfs/dbraw/zinc/16/46/61/583164661.db2.gz	HXWZGLHVDQAJCC-ATJFRQLMSA-N	0	0	199.250	0.590	10	30		ACEERN
C#C[C@@H]1CCCN([C@@H]2CCOC2=O)C1	847025545	583161474	/nfs/dbraw/zinc/16/14/74/583161474.db2.gz	WACNCXRRAVIPHV-NXEZZACHSA-N	0	0	193.246	0.647	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C/OCC	847728704	583164724	/nfs/dbraw/zinc/16/47/24/583164724.db2.gz	HXWZGLHVDQAJCC-UCUJLANTSA-N	0	0	199.250	0.590	10	30		ACEERN
C#C[C@@H]1CCCN([C@H]2CCOC2=O)C1	847025558	583161786	/nfs/dbraw/zinc/16/17/86/583161786.db2.gz	WACNCXRRAVIPHV-ZJUUUORDSA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H]1CCCN([C@H]2CCOC2=O)C1	847025549	583161816	/nfs/dbraw/zinc/16/18/16/583161816.db2.gz	WACNCXRRAVIPHV-UWVGGRQHSA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H]1CCCN([C@@H]2CCOC2=O)C1	847025554	583161873	/nfs/dbraw/zinc/16/18/73/583161873.db2.gz	WACNCXRRAVIPHV-VHSXEESVSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@H](C)CC#N	847170276	583162056	/nfs/dbraw/zinc/16/20/56/583162056.db2.gz	CRLIUWDAXPSLBP-SECBINFHSA-N	0	0	189.218	0.522	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H](C)CC#N	847170278	583162318	/nfs/dbraw/zinc/16/23/18/583162318.db2.gz	CRLIUWDAXPSLBP-VIFPVBQESA-N	0	0	189.218	0.522	10	30		ACEERN
C#CCCCNC(=O)[C@](C)(CC)CO	847531416	583162587	/nfs/dbraw/zinc/16/25/87/583162587.db2.gz	AKBHMEQFPJWUIE-LLVKDONJSA-N	0	0	197.278	0.925	10	30		ACEERN
COC1CN(C(=O)CCCCC#N)C1	847484060	583162610	/nfs/dbraw/zinc/16/26/10/583162610.db2.gz	KCDYRPPKQWAVDA-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CONC(=O)CCCCC#N	847318472	583162638	/nfs/dbraw/zinc/16/26/38/583162638.db2.gz	JVBABJJYXSECJD-UHFFFAOYSA-N	0	0	156.185	0.748	10	30		ACEERN
C[C@H](OC(=O)CCCCC#N)C(N)=O	847642267	583163771	/nfs/dbraw/zinc/16/37/71/583163771.db2.gz	BSQYEIOCFOPAQF-ZETCQYMHSA-N	0	0	198.222	0.487	10	30		ACEERN
C#CCCNC(=O)[C@](C)(CC)CO	847495571	583162939	/nfs/dbraw/zinc/16/29/39/583162939.db2.gz	CIIGUGNWUWNTBC-SNVBAGLBSA-N	0	0	183.251	0.535	10	30		ACEERN
C#CCN(CC)C(=O)[C@@](C)(CC)CO	847384536	583163111	/nfs/dbraw/zinc/16/31/11/583163111.db2.gz	WTDJARCTAUEHID-NSHDSACASA-N	0	0	197.278	0.877	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)NOCC)C1	847355419	583163147	/nfs/dbraw/zinc/16/31/47/583163147.db2.gz	WYXMDLMJCIYQSX-VIFPVBQESA-N	0	0	196.250	0.993	10	30		ACEERN
C#CCCCNC(=O)[C@@](C)(CC)CO	847531417	583163200	/nfs/dbraw/zinc/16/32/00/583163200.db2.gz	AKBHMEQFPJWUIE-NSHDSACASA-N	0	0	197.278	0.925	10	30		ACEERN
C#CCCNC(=O)C[N@H+]1CC[C@H](C)C1	847495763	583163204	/nfs/dbraw/zinc/16/32/04/583163204.db2.gz	FMAXPMAXVOEJJG-JTQLQIEISA-N	0	0	194.278	0.468	10	30		ACEERN
C#CCCNC(=O)[C@@](C)(CC)CO	847495570	583163223	/nfs/dbraw/zinc/16/32/23/583163223.db2.gz	CIIGUGNWUWNTBC-JTQLQIEISA-N	0	0	183.251	0.535	10	30		ACEERN
C#CCCNC(=O)CN1CC(C)(C)C1	847496086	583163286	/nfs/dbraw/zinc/16/32/86/583163286.db2.gz	IJZDOHWSAGRMHJ-UHFFFAOYSA-N	0	0	194.278	0.468	10	30		ACEERN
C#CCCNC(=O)C[N@H+]1CC[C@@H](C)C1	847495764	583163325	/nfs/dbraw/zinc/16/33/25/583163325.db2.gz	FMAXPMAXVOEJJG-SNVBAGLBSA-N	0	0	194.278	0.468	10	30		ACEERN
C#CCN(CC)C(=O)[C@](C)(CC)CO	847384535	583163359	/nfs/dbraw/zinc/16/33/59/583163359.db2.gz	WTDJARCTAUEHID-LLVKDONJSA-N	0	0	197.278	0.877	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)NOCC)C1	847355418	583163363	/nfs/dbraw/zinc/16/33/63/583163363.db2.gz	WYXMDLMJCIYQSX-SECBINFHSA-N	0	0	196.250	0.993	10	30		ACEERN
C[C@@H](OC(=O)CCCCC#N)C(N)=O	847642266	583163652	/nfs/dbraw/zinc/16/36/52/583163652.db2.gz	BSQYEIOCFOPAQF-SSDOTTSWSA-N	0	0	198.222	0.487	10	30		ACEERN
COC(=O)COC(=O)CCCCC#N	847629796	583163873	/nfs/dbraw/zinc/16/38/73/583163873.db2.gz	NTZYETKPTVSYSP-UHFFFAOYSA-N	0	0	199.206	0.787	10	30		ACEERN
C=CC[C@H](CO)NC(=O)/C=C/OCC	847728705	583164234	/nfs/dbraw/zinc/16/42/34/583164234.db2.gz	HXWZGLHVDQAJCC-XCODYQFDSA-N	0	0	199.250	0.590	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)/C=C\OCC	847728703	583164238	/nfs/dbraw/zinc/16/42/38/583164238.db2.gz	HXWZGLHVDQAJCC-NMTCXDENSA-N	0	0	199.250	0.590	10	30		ACEERN
C#CCNN=Cc1cnc(Cl)n1C	848412173	583168140	/nfs/dbraw/zinc/16/81/40/583168140.db2.gz	KRWGEDIHHWEOPC-UHFFFAOYSA-N	0	0	196.641	0.630	10	30		ACEERN
C#CCN(C)C(=O)[C@@](C)(CC)CO	847886384	583165026	/nfs/dbraw/zinc/16/50/26/583165026.db2.gz	VFDXULHSBHUOGX-JTQLQIEISA-N	0	0	183.251	0.487	10	30		ACEERN
C#CCN(C)C(=O)c1ccc(OC)o1	847885552	583165069	/nfs/dbraw/zinc/16/50/69/583165069.db2.gz	DZLWFDLIQSQSCW-UHFFFAOYSA-N	0	0	193.202	0.993	10	30		ACEERN
C#CCN(C)C(=O)[C@](C)(CC)CO	847886386	583165102	/nfs/dbraw/zinc/16/51/02/583165102.db2.gz	VFDXULHSBHUOGX-SNVBAGLBSA-N	0	0	183.251	0.487	10	30		ACEERN
C#CCN(C)C(=O)CN1CC(C)(C)C1	847885770	583165103	/nfs/dbraw/zinc/16/51/03/583165103.db2.gz	LGQZYJZRDIYFOH-UHFFFAOYSA-N	0	0	194.278	0.420	10	30		ACEERN
CC#CC(=O)NCc1oc(C)nc1C	848072033	583165582	/nfs/dbraw/zinc/16/55/82/583165582.db2.gz	JAMGHXOBWUMCDN-UHFFFAOYSA-N	0	0	192.218	0.931	10	30		ACEERN
C=CCO[N-]C(=O)C[NH+]1CC(C)(C)C1	848201625	583167181	/nfs/dbraw/zinc/16/71/81/583167181.db2.gz	ZFBWWCLSCSMINQ-UHFFFAOYSA-N	0	0	198.266	0.562	10	30		ACEERN
C=C(CO)C(=O)NCC1(COC)CC1	848296543	583167207	/nfs/dbraw/zinc/16/72/07/583167207.db2.gz	DYBQGIZYRKTDDN-UHFFFAOYSA-N	0	0	199.250	0.078	10	30		ACEERN
C=CCO[N-]C(=O)C[N@H+]1CC[C@@H](C)C1	848200687	583167236	/nfs/dbraw/zinc/16/72/36/583167236.db2.gz	PISWLBLILRHHHO-SECBINFHSA-N	0	0	198.266	0.562	10	30		ACEERN
CC#CC(=O)NCC1(COC)CC1	848296604	583167270	/nfs/dbraw/zinc/16/72/70/583167270.db2.gz	HUDRACPRNFAOBG-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)C=NOC)C1	848277380	583167273	/nfs/dbraw/zinc/16/72/73/583167273.db2.gz	RFXBJKJBQGXARI-SECBINFHSA-N	0	0	194.234	0.490	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@H](C)O)C1	848279642	583167346	/nfs/dbraw/zinc/16/73/46/583167346.db2.gz	WBMVZWHOXRBAQY-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCO[N-]C(=O)C[N@H+]1CC[C@H](C)C1	848200688	583167356	/nfs/dbraw/zinc/16/73/56/583167356.db2.gz	PISWLBLILRHHHO-VIFPVBQESA-N	0	0	198.266	0.562	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@@H](C)O)C1	848279633	583167396	/nfs/dbraw/zinc/16/73/96/583167396.db2.gz	WBMVZWHOXRBAQY-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)N1CC2(C1)CC2(F)F	848258977	583167419	/nfs/dbraw/zinc/16/74/19/583167419.db2.gz	WIPFTOVVUOXSQT-UHFFFAOYSA-N	0	0	185.173	0.877	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)C(=C)CO)C1	848279806	583167590	/nfs/dbraw/zinc/16/75/90/583167590.db2.gz	RMAZRRLYINVERZ-JTQLQIEISA-N	0	0	193.246	0.407	10	30		ACEERN
C#CC(=O)N(CC)c1cnn(C)c1	848341901	583167600	/nfs/dbraw/zinc/16/76/00/583167600.db2.gz	ABFISLTTXDFKIC-UHFFFAOYSA-N	0	0	177.207	0.406	10	30		ACEERN
C#CCONC(=O)CCCCC#N	848385524	583167732	/nfs/dbraw/zinc/16/77/32/583167732.db2.gz	MSYKAMKUGGLZNC-UHFFFAOYSA-N	0	0	180.207	0.751	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)C=NOC)C1	848277381	583167651	/nfs/dbraw/zinc/16/76/51/583167651.db2.gz	RFXBJKJBQGXARI-VIFPVBQESA-N	0	0	194.234	0.490	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)C(=C)CO)C1	848279807	583167672	/nfs/dbraw/zinc/16/76/72/583167672.db2.gz	RMAZRRLYINVERZ-SNVBAGLBSA-N	0	0	193.246	0.407	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@@H](C)O)C1	848279644	583167780	/nfs/dbraw/zinc/16/77/80/583167780.db2.gz	WBMVZWHOXRBAQY-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
CC(C)(C)n1ccc(C(=O)NO)n1	848371277	583167814	/nfs/dbraw/zinc/16/78/14/583167814.db2.gz	RMDYLDIRZNNKBD-UHFFFAOYSA-N	0	0	183.211	0.757	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@H](C)O)C1	848279643	583167820	/nfs/dbraw/zinc/16/78/20/583167820.db2.gz	WBMVZWHOXRBAQY-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
CCn1ncnc1C=NOCCOC	848406033	583168567	/nfs/dbraw/zinc/16/85/67/583168567.db2.gz	HINIUJKLBNNKOB-UHFFFAOYSA-N	0	0	198.226	0.295	10	30		ACEERN
C=C(C)CNN=Cc1ncnn1CC	848412267	583168669	/nfs/dbraw/zinc/16/86/69/583168669.db2.gz	ZZMJJLCBZZHZOM-UHFFFAOYSA-N	0	0	193.254	0.798	10	30		ACEERN
COCC#CCON=C(N)[C@H]1C[C@H]1C	848520716	583169106	/nfs/dbraw/zinc/16/91/06/583169106.db2.gz	PYNCICJQOWVCEQ-BDAKNGLRSA-N	0	0	196.250	0.791	10	30		ACEERN
COCC#CCON=C(N)[C@@H]1C[C@@H]1C	848520736	583169302	/nfs/dbraw/zinc/16/93/02/583169302.db2.gz	PYNCICJQOWVCEQ-DTWKUNHWSA-N	0	0	196.250	0.791	10	30		ACEERN
COCC#CCON=C(N)[C@H]1C[C@@H]1C	848520739	583169446	/nfs/dbraw/zinc/16/94/46/583169446.db2.gz	PYNCICJQOWVCEQ-IUCAKERBSA-N	0	0	196.250	0.791	10	30		ACEERN
COCC#CCON=C(N)[C@@H]1C[C@H]1C	848520741	583169654	/nfs/dbraw/zinc/16/96/54/583169654.db2.gz	PYNCICJQOWVCEQ-RKDXNWHRSA-N	0	0	196.250	0.791	10	30		ACEERN
C#C[C@H]1CCCN(c2nnnn2C)C1	848748874	583169725	/nfs/dbraw/zinc/16/97/25/583169725.db2.gz	AVRYOLNYPWDVSF-QMMMGPOBSA-N	0	0	191.238	0.060	10	30		ACEERN
C#C[C@H](C)N(C)c1cc(=O)n(C)cn1	848691484	583169734	/nfs/dbraw/zinc/16/97/34/583169734.db2.gz	GWOBUZVRUVJWRB-QMMMGPOBSA-N	0	0	191.234	0.238	10	30		ACEERN
C#C[C@@H]1CCCN(c2nnnn2C)C1	848748855	583169781	/nfs/dbraw/zinc/16/97/81/583169781.db2.gz	AVRYOLNYPWDVSF-MRVPVSSYSA-N	0	0	191.238	0.060	10	30		ACEERN
C=CCCn1cc(COC(C)=O)nn1	848685053	583169928	/nfs/dbraw/zinc/16/99/28/583169928.db2.gz	YQRBETWYEUFRDL-UHFFFAOYSA-N	0	0	195.222	0.917	10	30		ACEERN
C#C[C@@H]1CCCN(C(=S)NC)C1	848648843	583169969	/nfs/dbraw/zinc/16/99/69/583169969.db2.gz	QUQWLOGCDSKULX-MRVPVSSYSA-N	0	0	182.292	0.836	10	30		ACEERN
C#C[C@@H](C)N(C)c1cc(=O)n(C)cn1	848691483	583169974	/nfs/dbraw/zinc/16/99/74/583169974.db2.gz	GWOBUZVRUVJWRB-MRVPVSSYSA-N	0	0	191.234	0.238	10	30		ACEERN
N#CCCNc1ccnc(C#N)n1	848691980	583169993	/nfs/dbraw/zinc/16/99/93/583169993.db2.gz	GTAFGLMHXPUVGB-UHFFFAOYSA-N	0	0	173.179	0.096	10	30		ACEERN
C#CCOCCNC(=O)n1ccnc1	848586477	583170148	/nfs/dbraw/zinc/17/01/48/583170148.db2.gz	LEFZBYVXEJREJM-UHFFFAOYSA-N	0	0	193.206	0.091	10	30		ACEERN
C#C[C@H]1CCCN(C(=S)NC)C1	848648844	583170305	/nfs/dbraw/zinc/17/03/05/583170305.db2.gz	QUQWLOGCDSKULX-QMMMGPOBSA-N	0	0	182.292	0.836	10	30		ACEERN
C[C@@H](O)COC(=O)CCCCC#N	848865990	583170506	/nfs/dbraw/zinc/17/05/06/583170506.db2.gz	FSCMIUSZRSFNCE-MRVPVSSYSA-N	0	0	185.223	0.994	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1coc(C)n1	848760933	583170524	/nfs/dbraw/zinc/17/05/24/583170524.db2.gz	VWBNBDACDQCBJF-QMMMGPOBSA-N	0	0	197.190	0.573	10	30		ACEERN
N#CCCCCC(=O)OCCO	848863806	583170738	/nfs/dbraw/zinc/17/07/38/583170738.db2.gz	CGYWVJFADLLSAV-UHFFFAOYSA-N	0	0	171.196	0.606	10	30		ACEERN
COc1ccc(C(=O)OCC#N)o1	848853310	583170767	/nfs/dbraw/zinc/17/07/67/583170767.db2.gz	DPZSXCBJWAIDJM-UHFFFAOYSA-N	0	0	181.147	0.969	10	30		ACEERN
N#CCCCCC(=O)OCCCO	848863721	583170800	/nfs/dbraw/zinc/17/08/00/583170800.db2.gz	ZTWOPKCZRADOGP-UHFFFAOYSA-N	0	0	185.223	0.996	10	30		ACEERN
C[C@H](O)COC(=O)CCCCC#N	848865991	583170832	/nfs/dbraw/zinc/17/08/32/583170832.db2.gz	FSCMIUSZRSFNCE-QMMMGPOBSA-N	0	0	185.223	0.994	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1coc(C)n1	848760931	583171017	/nfs/dbraw/zinc/17/10/17/583171017.db2.gz	VWBNBDACDQCBJF-MRVPVSSYSA-N	0	0	197.190	0.573	10	30		ACEERN
C#CCNC(=O)NCCCOCC=C	849226429	583179459	/nfs/dbraw/zinc/17/94/59/583179459.db2.gz	DRRMBXPHINOYAX-UHFFFAOYSA-N	0	0	196.250	0.512	10	30		ACEERN
C#CCNC(=O)c1c(C)noc1CC	849191392	583179605	/nfs/dbraw/zinc/17/96/05/583179605.db2.gz	BJQLDOJBWQPYHD-UHFFFAOYSA-N	0	0	192.218	0.908	10	30		ACEERN
C#CCNC(=O)N1CC(CCOC)C1	849225698	583179656	/nfs/dbraw/zinc/17/96/56/583179656.db2.gz	ZHYVXWJCQLZLMT-UHFFFAOYSA-N	0	0	196.250	0.298	10	30		ACEERN
C#CCNC(=O)N[C@@H]1COC(C)(C)C1	849225636	583179743	/nfs/dbraw/zinc/17/97/43/583179743.db2.gz	XTLQKIRFAYAECR-QMMMGPOBSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@H](OCC)C1	849227438	583179746	/nfs/dbraw/zinc/17/97/46/583179746.db2.gz	HBQADHBLXJTTBT-KYZUINATSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@H]1COC(C)(C)C1	849225635	583179747	/nfs/dbraw/zinc/17/97/47/583179747.db2.gz	XTLQKIRFAYAECR-MRVPVSSYSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CCNC(=O)N[C@H](CO)C1CCC1	849225682	583179876	/nfs/dbraw/zinc/17/98/76/583179876.db2.gz	YZYUXUJOXVQNDD-SECBINFHSA-N	0	0	196.250	0.080	10	30		ACEERN
C#CCNC(=O)N[C@@H](CO)C1CCC1	849225683	583180206	/nfs/dbraw/zinc/18/02/06/583180206.db2.gz	YZYUXUJOXVQNDD-VIFPVBQESA-N	0	0	196.250	0.080	10	30		ACEERN
N#CCC1CN(C(=O)C(F)(F)F)C1	849434329	583181031	/nfs/dbraw/zinc/18/10/31/583181031.db2.gz	XLSKXUOTMRNQCE-UHFFFAOYSA-N	0	0	192.140	0.921	10	30		ACEERN
C[C@H](CC#N)C(=O)O[C@H]1CCOC1=O	849848448	583183010	/nfs/dbraw/zinc/18/30/10/583183010.db2.gz	KQLNKDSGZMLOGE-RQJHMYQMSA-N	0	0	197.190	0.395	10	30		ACEERN
C[C@H](CC#N)C(=O)O[C@@H]1CCOC1=O	849848447	583182815	/nfs/dbraw/zinc/18/28/15/583182815.db2.gz	KQLNKDSGZMLOGE-RNFRBKRXSA-N	0	0	197.190	0.395	10	30		ACEERN
COCC(=O)COC(=O)[C@H](C)CC#N	849850952	583182852	/nfs/dbraw/zinc/18/28/52/583182852.db2.gz	APUOWNAXOOECDA-SSDOTTSWSA-N	0	0	199.206	0.295	10	30		ACEERN
C[C@H](O)CCOC(=O)[C@@H](C)CC#N	849851774	583182961	/nfs/dbraw/zinc/18/29/61/583182961.db2.gz	XVZIABHSVHVSJR-YUMQZZPRSA-N	0	0	185.223	0.850	10	30		ACEERN
COC(=O)[C@H](C)OC(=O)[C@@H](C)CC#N	849848212	583182966	/nfs/dbraw/zinc/18/29/66/583182966.db2.gz	IFUXEDBIMVFMJG-BQBZGAKWSA-N	0	0	199.206	0.641	10	30		ACEERN
C[C@@H](CC#N)C(=O)O[C@@H]1CCOC1	849852286	583182971	/nfs/dbraw/zinc/18/29/71/583182971.db2.gz	LWNHNKSCZIDZLF-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
COC(=O)[C@H](C)OC(=O)[C@H](C)CC#N	849848314	583183039	/nfs/dbraw/zinc/18/30/39/583183039.db2.gz	IFUXEDBIMVFMJG-RQJHMYQMSA-N	0	0	199.206	0.641	10	30		ACEERN
C[C@@H](O)CCOC(=O)[C@H](C)CC#N	849851771	583183053	/nfs/dbraw/zinc/18/30/53/583183053.db2.gz	XVZIABHSVHVSJR-HTQZYQBOSA-N	0	0	185.223	0.850	10	30		ACEERN
CC(=O)COC(=O)[C@@H](C)CC#N	849849153	583183117	/nfs/dbraw/zinc/18/31/17/583183117.db2.gz	WZOAWJJBBDPNSC-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
C[C@@H](CC#N)C(=O)OCC[C@@H](C)O	849851772	583183120	/nfs/dbraw/zinc/18/31/20/583183120.db2.gz	XVZIABHSVHVSJR-JGVFFNPUSA-N	0	0	185.223	0.850	10	30		ACEERN
C[C@H](O)COC(=O)[C@H](C)CC#N	849852645	583183153	/nfs/dbraw/zinc/18/31/53/583183153.db2.gz	PSUBIWBPCMQOEH-RQJHMYQMSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@@H](CC#N)C(=O)O[C@H]1CCOC1=O	849848445	583183159	/nfs/dbraw/zinc/18/31/59/583183159.db2.gz	KQLNKDSGZMLOGE-BQBZGAKWSA-N	0	0	197.190	0.395	10	30		ACEERN
C[C@H](CC#N)C(=O)O[C@H]1CCOC1	849852287	583183242	/nfs/dbraw/zinc/18/32/42/583183242.db2.gz	LWNHNKSCZIDZLF-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@@H](CC#N)C(=O)O[C@@H]1CCOC1=O	849848446	583183269	/nfs/dbraw/zinc/18/32/69/583183269.db2.gz	KQLNKDSGZMLOGE-NKWVEPMBSA-N	0	0	197.190	0.395	10	30		ACEERN
C[C@H](CC#N)C(=O)O[C@@H]1CCOC1	849852285	583183279	/nfs/dbraw/zinc/18/32/79/583183279.db2.gz	LWNHNKSCZIDZLF-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
COC(=O)[C@@H](C)OC(=O)[C@H](C)CC#N	849848313	583183306	/nfs/dbraw/zinc/18/33/06/583183306.db2.gz	IFUXEDBIMVFMJG-RNFRBKRXSA-N	0	0	199.206	0.641	10	30		ACEERN
C[C@H](O)CCOC(=O)[C@H](C)CC#N	849851773	583183309	/nfs/dbraw/zinc/18/33/09/583183309.db2.gz	XVZIABHSVHVSJR-SFYZADRCSA-N	0	0	185.223	0.850	10	30		ACEERN
CC(=O)COC(=O)[C@H](C)CC#N	849849154	583183316	/nfs/dbraw/zinc/18/33/16/583183316.db2.gz	WZOAWJJBBDPNSC-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
C[C@@H](O)COC(=O)[C@H](C)CC#N	849852644	583183325	/nfs/dbraw/zinc/18/33/25/583183325.db2.gz	PSUBIWBPCMQOEH-RNFRBKRXSA-N	0	0	171.196	0.460	10	30		ACEERN
COC(=O)[C@@H](C)OC(=O)[C@@H](C)CC#N	849848213	583183332	/nfs/dbraw/zinc/18/33/32/583183332.db2.gz	IFUXEDBIMVFMJG-NKWVEPMBSA-N	0	0	199.206	0.641	10	30		ACEERN
COCC(=O)COC(=O)[C@@H](C)CC#N	849850955	583183344	/nfs/dbraw/zinc/18/33/44/583183344.db2.gz	APUOWNAXOOECDA-ZETCQYMHSA-N	0	0	199.206	0.295	10	30		ACEERN
C[C@H](O)COC(=O)[C@@H](C)CC#N	849852642	583183397	/nfs/dbraw/zinc/18/33/97/583183397.db2.gz	PSUBIWBPCMQOEH-BQBZGAKWSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@@H](CC#N)C(=O)OC[C@@H](C)O	849852643	583183407	/nfs/dbraw/zinc/18/34/07/583183407.db2.gz	PSUBIWBPCMQOEH-NKWVEPMBSA-N	0	0	171.196	0.460	10	30		ACEERN
CC1(C)OC[C@H]2C[C@]21C(=O)OCC#N	849932591	583183706	/nfs/dbraw/zinc/18/37/06/583183706.db2.gz	WIANLIAKOZLFRH-GMSGAONNSA-N	0	0	195.218	0.868	10	30		ACEERN
CC1(C)OC[C@@H]2C[C@@]21C(=O)OCC#N	849932599	583183812	/nfs/dbraw/zinc/18/38/12/583183812.db2.gz	WIANLIAKOZLFRH-XVKPBYJWSA-N	0	0	195.218	0.868	10	30		ACEERN
C#CCOC(=O)[C@@]12C[C@@H]1COC2(C)C	849929171	583183992	/nfs/dbraw/zinc/18/39/92/583183992.db2.gz	KGLLKNHXVCSSDS-LDYMZIIASA-N	0	0	194.230	0.978	10	30		ACEERN
C#CCOC(=O)[C@]12C[C@H]1COC2(C)C	849929170	583184072	/nfs/dbraw/zinc/18/40/72/583184072.db2.gz	KGLLKNHXVCSSDS-KWQFWETISA-N	0	0	194.230	0.978	10	30		ACEERN
CC#CCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850258988	583184393	/nfs/dbraw/zinc/18/43/93/583184393.db2.gz	ZHOURLZQUZVPAE-BRPSZJMVSA-N	0	0	180.203	0.445	10	30		ACEERN
C#CCCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850259590	583184430	/nfs/dbraw/zinc/18/44/30/583184430.db2.gz	IDKDABSJWQYGQM-BRPSZJMVSA-N	0	0	180.203	0.445	10	30		ACEERN
C=CCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850259821	583184454	/nfs/dbraw/zinc/18/44/54/583184454.db2.gz	HLROTTMUDNEEJT-JIGDXULJSA-N	0	0	168.192	0.608	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850258288	583184464	/nfs/dbraw/zinc/18/44/64/583184464.db2.gz	YXCGUCLXQMCCQW-RULNZFCNSA-N	0	0	181.191	0.334	10	30		ACEERN
C=CCCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850258479	583184522	/nfs/dbraw/zinc/18/45/22/583184522.db2.gz	DTOOONHQEKTIJY-BRPSZJMVSA-N	0	0	182.219	0.998	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850258287	583184586	/nfs/dbraw/zinc/18/45/86/583184586.db2.gz	YXCGUCLXQMCCQW-NGJRWZKOSA-N	0	0	181.191	0.334	10	30		ACEERN
N#CCCCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850261002	583184634	/nfs/dbraw/zinc/18/46/34/583184634.db2.gz	RHUFJKPKLAALCC-BRPSZJMVSA-N	0	0	195.218	0.726	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1[C@H]2COC[C@H]21	850257340	583184748	/nfs/dbraw/zinc/18/47/48/583184748.db2.gz	DTVWHKAGSCYCQJ-BRPSZJMVSA-N	0	0	182.219	0.998	10	30		ACEERN
C=CCOC(=O)CCc1cn(C)nn1	850219832	583184751	/nfs/dbraw/zinc/18/47/51/583184751.db2.gz	LKBPUUJWTHAIMG-UHFFFAOYSA-N	0	0	195.222	0.477	10	30		ACEERN
CC#CCCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850260353	583184794	/nfs/dbraw/zinc/18/47/94/583184794.db2.gz	RSTHWOQZHVOOPI-MYJAWHEDSA-N	0	0	194.230	0.835	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850257748	583184803	/nfs/dbraw/zinc/18/48/03/583184803.db2.gz	MRPHAKISWAFTDS-JIGDXULJSA-N	0	0	166.176	0.055	10	30		ACEERN
C#CCCCOC(=O)[C@@H]1[C@H]2COC[C@H]21	850259093	583184966	/nfs/dbraw/zinc/18/49/66/583184966.db2.gz	BLKXWJZOODNJRB-MYJAWHEDSA-N	0	0	194.230	0.835	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850857335	583186822	/nfs/dbraw/zinc/18/68/22/583186822.db2.gz	SZTPHGNMIPGILP-HXFLIBJXSA-N	0	0	180.203	0.444	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](COC)OC	850856857	583186888	/nfs/dbraw/zinc/18/68/88/583186888.db2.gz	HEEZWUQLWVJDDI-SFYZADRCSA-N	0	0	186.207	0.213	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850857336	583186962	/nfs/dbraw/zinc/18/69/62/583186962.db2.gz	SZTPHGNMIPGILP-RBXMUDONSA-N	0	0	180.203	0.444	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](COC)OC	850856855	583187006	/nfs/dbraw/zinc/18/70/06/583187006.db2.gz	HEEZWUQLWVJDDI-HTQZYQBOSA-N	0	0	186.207	0.213	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](COC)OC	850856856	583187159	/nfs/dbraw/zinc/18/71/59/583187159.db2.gz	HEEZWUQLWVJDDI-JGVFFNPUSA-N	0	0	186.207	0.213	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](COC)OC	850856858	583187232	/nfs/dbraw/zinc/18/72/32/583187232.db2.gz	HEEZWUQLWVJDDI-YUMQZZPRSA-N	0	0	186.207	0.213	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850969321	583187483	/nfs/dbraw/zinc/18/74/83/583187483.db2.gz	BMEDFDCQJISSAL-HXFLIBJXSA-N	0	0	182.219	0.997	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H](COC)OC	850968803	583187539	/nfs/dbraw/zinc/18/75/39/583187539.db2.gz	HBJIEGNANJYGOF-JGVFFNPUSA-N	0	0	188.223	0.766	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H](COC)OC	850968805	583187565	/nfs/dbraw/zinc/18/75/65/583187565.db2.gz	HBJIEGNANJYGOF-YUMQZZPRSA-N	0	0	188.223	0.766	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H](COC)OC	850968802	583187642	/nfs/dbraw/zinc/18/76/42/583187642.db2.gz	HBJIEGNANJYGOF-HTQZYQBOSA-N	0	0	188.223	0.766	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H](COC)OC	850968804	583187905	/nfs/dbraw/zinc/18/79/05/583187905.db2.gz	HBJIEGNANJYGOF-SFYZADRCSA-N	0	0	188.223	0.766	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1[C@H]2COC[C@H]21	850969322	583187915	/nfs/dbraw/zinc/18/79/15/583187915.db2.gz	BMEDFDCQJISSAL-RBXMUDONSA-N	0	0	182.219	0.997	10	30		ACEERN
C#CCOCCN(CC#N)C1CC1	851744440	583190896	/nfs/dbraw/zinc/19/08/96/583190896.db2.gz	FOKVJVPLCRQGBA-UHFFFAOYSA-N	0	0	178.235	0.624	10	30		ACEERN
CCN(CC#N)C[C@H]1CCC(=O)O1	851744310	583190901	/nfs/dbraw/zinc/19/09/01/583190901.db2.gz	BIXDHMVKZKGMIJ-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
CCN(CC#N)C[C@@H]1COC(C)(C)O1	851744402	583190947	/nfs/dbraw/zinc/19/09/47/583190947.db2.gz	DRGQWRJREOBRGP-SECBINFHSA-N	0	0	198.266	0.983	10	30		ACEERN
CCN(CC#N)CCC(OC)OC	851744629	583190999	/nfs/dbraw/zinc/19/09/99/583190999.db2.gz	KLZSWQOYHFZKTP-UHFFFAOYSA-N	0	0	186.255	0.841	10	30		ACEERN
CCN(CC#N)C[C@@H]1CCC(=O)O1	851744311	583191568	/nfs/dbraw/zinc/19/15/68/583191568.db2.gz	BIXDHMVKZKGMIJ-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CCN(CC#N)C[C@H]1COC(C)(C)O1	851744403	583191817	/nfs/dbraw/zinc/19/18/17/583191817.db2.gz	DRGQWRJREOBRGP-VIFPVBQESA-N	0	0	198.266	0.983	10	30		ACEERN
COC(CCN(C)CC#N)OC	851747536	583192460	/nfs/dbraw/zinc/19/24/60/583192460.db2.gz	FJQLELBCRUSZRJ-UHFFFAOYSA-N	0	0	172.228	0.451	10	30		ACEERN
CN(CC#N)CCOC(F)F	851747943	583192651	/nfs/dbraw/zinc/19/26/51/583192651.db2.gz	INCLZEDMYQHCPU-UHFFFAOYSA-N	0	0	164.155	0.681	10	30		ACEERN
CCn1ncc(CN(C)CC#N)n1	851749523	583192833	/nfs/dbraw/zinc/19/28/33/583192833.db2.gz	ZUVZJROJQLWFOW-UHFFFAOYSA-N	0	0	179.227	0.253	10	30		ACEERN
CCN(CC#N)Cc1cnn(CC)n1	851744976	583193180	/nfs/dbraw/zinc/19/31/80/583193180.db2.gz	TYEYIOWKSKRDGQ-UHFFFAOYSA-N	0	0	193.254	0.643	10	30		ACEERN
CN(CC#N)C[C@@H]1COC(C)(C)O1	851747235	583193441	/nfs/dbraw/zinc/19/34/41/583193441.db2.gz	CBAKWDUOXBKASI-MRVPVSSYSA-N	0	0	184.239	0.593	10	30		ACEERN
CN(CC#N)C[C@H]1COC(C)(C)O1	851747238	583193534	/nfs/dbraw/zinc/19/35/34/583193534.db2.gz	CBAKWDUOXBKASI-QMMMGPOBSA-N	0	0	184.239	0.593	10	30		ACEERN
C#CCN(CC#C)CCOC(F)F	851793835	583194291	/nfs/dbraw/zinc/19/42/91/583194291.db2.gz	LEMIKYGHFGALHQ-UHFFFAOYSA-N	0	0	187.189	0.794	10	30		ACEERN
C#CCOCCN(CC)CCC#N	851796618	583194385	/nfs/dbraw/zinc/19/43/85/583194385.db2.gz	BCMAPUGXBGXPIU-UHFFFAOYSA-N	0	0	180.251	0.872	10	30		ACEERN
C#CCN(CC#C)C[C@@H](COC)OC	851793758	583194420	/nfs/dbraw/zinc/19/44/20/583194420.db2.gz	IVZYNCSDMNMZBK-NSHDSACASA-N	0	0	195.262	0.216	10	30		ACEERN
C#CCN(CC#C)Cc1cnon1	851795077	583194729	/nfs/dbraw/zinc/19/47/29/583194729.db2.gz	ZUSWZGDWXFRZKW-UHFFFAOYSA-N	0	0	175.191	0.138	10	30		ACEERN
C#CCN(CC#C)C[C@H](COC)OC	851793757	583195230	/nfs/dbraw/zinc/19/52/30/583195230.db2.gz	IVZYNCSDMNMZBK-LLVKDONJSA-N	0	0	195.262	0.216	10	30		ACEERN
CCn1ncc(CN(C)CCC#N)n1	851802096	583195637	/nfs/dbraw/zinc/19/56/37/583195637.db2.gz	CUVYPJNXSYHBQM-UHFFFAOYSA-N	0	0	193.254	0.643	10	30		ACEERN
C#C[C@@H](NC(=O)CC)C1CCOCC1	851827508	583195959	/nfs/dbraw/zinc/19/59/59/583195959.db2.gz	HGAWDSDSCSCAIT-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@@H](NC(C)=O)C1CCOCC1	851829600	583196606	/nfs/dbraw/zinc/19/66/06/583196606.db2.gz	YPORKJSABGWKEP-SNVBAGLBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(CC)Cc1cnon1	851798341	583196612	/nfs/dbraw/zinc/19/66/12/583196612.db2.gz	CMCXDNJCEORROH-UHFFFAOYSA-N	0	0	165.196	0.525	10	30		ACEERN
C#C[C@H](NC(=O)CC)C1CCOCC1	851827505	583196621	/nfs/dbraw/zinc/19/66/21/583196621.db2.gz	HGAWDSDSCSCAIT-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](NC(C)=O)C1CCOCC1	851829599	583196730	/nfs/dbraw/zinc/19/67/30/583196730.db2.gz	YPORKJSABGWKEP-JTQLQIEISA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)N1CC[C@](C)(C#N)C1	851910364	583198900	/nfs/dbraw/zinc/19/89/00/583198900.db2.gz	LQYAWPOBWMJSES-SNVBAGLBSA-N	0	0	191.234	0.565	10	30		ACEERN
C#CCNC(=O)N1CC[C@@](C)(C#N)C1	851910363	583199022	/nfs/dbraw/zinc/19/90/22/583199022.db2.gz	LQYAWPOBWMJSES-JTQLQIEISA-N	0	0	191.234	0.565	10	30		ACEERN
C#CCOCCN1CCC(=O)[C@H](C)C1	851952814	583199757	/nfs/dbraw/zinc/19/97/57/583199757.db2.gz	QZXFDJSXTGMWKJ-SNVBAGLBSA-N	0	0	195.262	0.547	10	30		ACEERN
C#CCN(Cc1cnon1)C1CC1	851937979	583200253	/nfs/dbraw/zinc/20/02/53/583200253.db2.gz	GHCHYIKTXXLDSL-UHFFFAOYSA-N	0	0	177.207	0.667	10	30		ACEERN
C#CCOCCN1CCC(=O)[C@@H](C)C1	851952813	583200387	/nfs/dbraw/zinc/20/03/87/583200387.db2.gz	QZXFDJSXTGMWKJ-JTQLQIEISA-N	0	0	195.262	0.547	10	30		ACEERN
CCONC(=O)N1CC[C@](C)(C#N)C1	851920060	583200478	/nfs/dbraw/zinc/20/04/78/583200478.db2.gz	JNLXHCYOMLKLFX-SECBINFHSA-N	0	0	197.238	0.883	10	30		ACEERN
CCONC(=O)N1CC[C@@](C)(C#N)C1	851920061	583200626	/nfs/dbraw/zinc/20/06/26/583200626.db2.gz	JNLXHCYOMLKLFX-VIFPVBQESA-N	0	0	197.238	0.883	10	30		ACEERN
C#CCN(C)[C@H](C)c1nnc(CC)[nH]1	851977585	583201015	/nfs/dbraw/zinc/20/10/15/583201015.db2.gz	DMLWQPAANGUUIN-MRVPVSSYSA-N	0	0	192.266	0.993	10	30		ACEERN
C#CCN(C)[C@@H](C)c1nnc(CC)[nH]1	851977586	583201038	/nfs/dbraw/zinc/20/10/38/583201038.db2.gz	DMLWQPAANGUUIN-QMMMGPOBSA-N	0	0	192.266	0.993	10	30		ACEERN
C#CCN(CC#N)C[C@H](COC)OC	852009260	583201936	/nfs/dbraw/zinc/20/19/36/583201936.db2.gz	HTAGRFCLUHRNOQ-SNVBAGLBSA-N	0	0	196.250	0.107	10	30		ACEERN
C#C[C@H](C)[N@@H+](C)CCC(OC)OC	851989136	583202180	/nfs/dbraw/zinc/20/21/80/583202180.db2.gz	FOABIWXFPBCXQQ-VIFPVBQESA-N	0	0	185.267	0.949	10	30		ACEERN
C#CCOCCN1CCOCC12CC2	852017686	583202452	/nfs/dbraw/zinc/20/24/52/583202452.db2.gz	CYOUBDHLFGSEQU-UHFFFAOYSA-N	0	0	195.262	0.501	10	30		ACEERN
C#CCN(CC#N)C[C@@H](COC)OC	852009244	583202649	/nfs/dbraw/zinc/20/26/49/583202649.db2.gz	HTAGRFCLUHRNOQ-JTQLQIEISA-N	0	0	196.250	0.107	10	30		ACEERN
C#C[C@@H](C)[N@H+](C)C[C@@H]1CCC(=O)O1	851988592	583202651	/nfs/dbraw/zinc/20/26/51/583202651.db2.gz	ARGJHWWDWNAKTO-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@@H](C)[N@H+](C)C[C@H]1CCC(=O)O1	851988597	583202695	/nfs/dbraw/zinc/20/26/95/583202695.db2.gz	ARGJHWWDWNAKTO-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(CC#N)CCOC(F)F	852010795	583202698	/nfs/dbraw/zinc/20/26/98/583202698.db2.gz	SHVVLVIJFUGJTA-UHFFFAOYSA-N	0	0	188.177	0.684	10	30		ACEERN
C#C[C@@H](C)[N@@H+](C)CCC(OC)OC	851989135	583202730	/nfs/dbraw/zinc/20/27/30/583202730.db2.gz	FOABIWXFPBCXQQ-SECBINFHSA-N	0	0	185.267	0.949	10	30		ACEERN
C#C[C@H](C)[N@H+](C)C[C@H]1CCC(=O)O1	851988593	583202736	/nfs/dbraw/zinc/20/27/36/583202736.db2.gz	ARGJHWWDWNAKTO-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCOCCN(CC#C)CC#N	852008057	583202765	/nfs/dbraw/zinc/20/27/65/583202765.db2.gz	AATWYODLFXZUTO-UHFFFAOYSA-N	0	0	176.219	0.095	10	30		ACEERN
C#CCN(CC#N)Cc1conc1C	852008188	583202790	/nfs/dbraw/zinc/20/27/90/583202790.db2.gz	AMCYCTJZXPXNBL-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
COC(CCN1CC(C)(C#N)C1)OC	852003087	583202814	/nfs/dbraw/zinc/20/28/14/583202814.db2.gz	IBOFNOWGLSKXHE-UHFFFAOYSA-N	0	0	198.266	0.841	10	30		ACEERN
C#C[C@H](C)[N@H+](C)C[C@@H]1CCC(=O)O1	851988595	583203050	/nfs/dbraw/zinc/20/30/50/583203050.db2.gz	ARGJHWWDWNAKTO-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(CC#N)Cc1coc(C)n1	852011012	583203189	/nfs/dbraw/zinc/20/31/89/583203189.db2.gz	YPHOQQQFVSNUAQ-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
C#CCOCCN(C1CC1)C1COC1	852096067	583204820	/nfs/dbraw/zinc/20/48/20/583204820.db2.gz	HNQITHRLJFDOBH-UHFFFAOYSA-N	0	0	195.262	0.499	10	30		ACEERN
C#CCCN(C)Cc1c[nH]cn1	852287146	583205588	/nfs/dbraw/zinc/20/55/88/583205588.db2.gz	BCKIUJLURZGOOT-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
C#CCN(CC)C(=O)c1ccon1	110483049	583205796	/nfs/dbraw/zinc/20/57/96/583205796.db2.gz	FFJPHWDUBZTSHW-UHFFFAOYSA-N	0	0	178.191	0.770	10	30		ACEERN
N#CCN1CCC2=C(CCC(=O)N2)C1	852298844	583206132	/nfs/dbraw/zinc/20/61/32/583206132.db2.gz	IWSIPQORYDTQRP-UHFFFAOYSA-N	0	0	191.234	0.380	10	30		ACEERN
C#CCN1CC[C@@H](O)C(F)(F)C1	852410742	583207076	/nfs/dbraw/zinc/20/70/76/583207076.db2.gz	BJJDRWIGIZTRDY-SSDOTTSWSA-N	0	0	175.178	0.322	10	30		ACEERN
C#CCCN1CC[C@@H](O)C(F)(F)C1	852414370	583207115	/nfs/dbraw/zinc/20/71/15/583207115.db2.gz	OMWQFSLROHSUKJ-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
C#CCCN1CC[C@H](O)C(F)(F)C1	852414371	583207149	/nfs/dbraw/zinc/20/71/49/583207149.db2.gz	OMWQFSLROHSUKJ-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
CC#CCN(CCF)CCOC	852480876	583207219	/nfs/dbraw/zinc/20/72/19/583207219.db2.gz	FAWWDKYXIOXLFI-UHFFFAOYSA-N	0	0	173.231	0.928	10	30		ACEERN
C#CCCN1CC2CC1(C(=O)OC)C2	852442728	583207487	/nfs/dbraw/zinc/20/74/87/583207487.db2.gz	DXEKIPMSAPHJOU-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCN1CC[C@H](O)C(F)(F)C1	852410743	583207638	/nfs/dbraw/zinc/20/76/38/583207638.db2.gz	BJJDRWIGIZTRDY-ZETCQYMHSA-N	0	0	175.178	0.322	10	30		ACEERN
C#CCN1CC2CC1(C(=O)OC)C2	852441857	583207885	/nfs/dbraw/zinc/20/78/85/583207885.db2.gz	STVCUEBOCLYYQE-UHFFFAOYSA-N	0	0	179.219	0.257	10	30		ACEERN
CCN(C[C@@H](O)C1CC1)[C@@H](C)C#N	852646499	583209794	/nfs/dbraw/zinc/20/97/94/583209794.db2.gz	QDFMFWFMIXLTKL-WCBMZHEXSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CC[N@@H+](C)CCN(C)C(=O)OC	852571414	583208391	/nfs/dbraw/zinc/20/83/91/583208391.db2.gz	PFMDLIWSBBZFOV-UHFFFAOYSA-N	0	0	186.255	0.802	10	30		ACEERN
C#CCN[C@](C)(CCF)C(=O)OC	852577524	583208607	/nfs/dbraw/zinc/20/86/07/583208607.db2.gz	VLJJMTDUBHNXSW-SECBINFHSA-N	0	0	187.214	0.501	10	30		ACEERN
C#CCN[C@@](C)(CCF)C(=O)OC	852577525	583208704	/nfs/dbraw/zinc/20/87/04/583208704.db2.gz	VLJJMTDUBHNXSW-VIFPVBQESA-N	0	0	187.214	0.501	10	30		ACEERN
CC#CC[N@@H+](C)CCN(C)C(=O)OC	852570032	583208937	/nfs/dbraw/zinc/20/89/37/583208937.db2.gz	SFTKYVSJLTWAFF-UHFFFAOYSA-N	0	0	198.266	0.640	10	30		ACEERN
C=CCOCCCNC(=O)NOC	852565574	583208980	/nfs/dbraw/zinc/20/89/80/583208980.db2.gz	JJOMZTVFBJGPGF-UHFFFAOYSA-N	0	0	188.227	0.440	10	30		ACEERN
CCN(Cc1cnon1)[C@@H](C)C#N	852645514	583209386	/nfs/dbraw/zinc/20/93/86/583209386.db2.gz	FZLOXNODSPCKPO-ZETCQYMHSA-N	0	0	180.211	0.804	10	30		ACEERN
C#CCN1CCc2nccnc2C1	852699704	583209462	/nfs/dbraw/zinc/20/94/62/583209462.db2.gz	XKIKAUDVVVADQH-UHFFFAOYSA-N	0	0	173.219	0.468	10	30		ACEERN
CCN(C[C@H]1CCC(=O)O1)[C@H](C)C#N	852645752	583209557	/nfs/dbraw/zinc/20/95/57/583209557.db2.gz	KWULVDHCHYYPHB-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(C[C@@H]1CCC(=O)O1)[C@@H](C)C#N	852645751	583209561	/nfs/dbraw/zinc/20/95/61/583209561.db2.gz	KWULVDHCHYYPHB-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC(=O)N(C)OC)[C@H](C)C#N	852645985	583209742	/nfs/dbraw/zinc/20/97/42/583209742.db2.gz	MSZNJNLFPKUGFK-MRVPVSSYSA-N	0	0	199.254	0.240	10	30		ACEERN
C[C@]1(C#N)CCN(Cc2cnon2)C1	852686816	583209818	/nfs/dbraw/zinc/20/98/18/583209818.db2.gz	MUKQUGUVJGVLPO-SECBINFHSA-N	0	0	192.222	0.805	10	30		ACEERN
C#CCN1CC2CC1(C(=O)OCC)C2	852703684	583209829	/nfs/dbraw/zinc/20/98/29/583209829.db2.gz	DEOBHHYPTDCZBT-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
C[C@@]1(C#N)CCN(Cc2cnon2)C1	852686817	583209865	/nfs/dbraw/zinc/20/98/65/583209865.db2.gz	MUKQUGUVJGVLPO-VIFPVBQESA-N	0	0	192.222	0.805	10	30		ACEERN
CCN(C[C@H](O)C1CC1)[C@H](C)C#N	852646497	583209884	/nfs/dbraw/zinc/20/98/84/583209884.db2.gz	QDFMFWFMIXLTKL-SCZZXKLOSA-N	0	0	182.267	0.991	10	30		ACEERN
C#CCOCCN1CC[C@](C)(C#N)C1	852687208	583209948	/nfs/dbraw/zinc/20/99/48/583209948.db2.gz	QPLAIOCMASBBBR-LLVKDONJSA-N	0	0	192.262	0.872	10	30		ACEERN
CCN(C[C@H](O)C1CC1)[C@@H](C)C#N	852646500	583209961	/nfs/dbraw/zinc/20/99/61/583209961.db2.gz	QDFMFWFMIXLTKL-WPRPVWTQSA-N	0	0	182.267	0.991	10	30		ACEERN
C#CCCN1CCc2nccnc2C1	852698818	583209985	/nfs/dbraw/zinc/20/99/85/583209985.db2.gz	ZXANZFYVLXBHPB-UHFFFAOYSA-N	0	0	187.246	0.858	10	30		ACEERN
CCN(CC(=O)N(C)OC)[C@@H](C)C#N	852645986	583210005	/nfs/dbraw/zinc/21/00/05/583210005.db2.gz	MSZNJNLFPKUGFK-QMMMGPOBSA-N	0	0	199.254	0.240	10	30		ACEERN
C[C@@]1(C#N)CCN(CC2OCCO2)C1	852687870	583210015	/nfs/dbraw/zinc/21/00/15/583210015.db2.gz	WPPRBMROZAHQEG-JTQLQIEISA-N	0	0	196.250	0.595	10	30		ACEERN
CCN(C[C@H]1CCC(=O)O1)[C@@H](C)C#N	852645750	583210042	/nfs/dbraw/zinc/21/00/42/583210042.db2.gz	KWULVDHCHYYPHB-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(C[C@@H](O)C1CC1)[C@H](C)C#N	852646491	583210073	/nfs/dbraw/zinc/21/00/73/583210073.db2.gz	QDFMFWFMIXLTKL-PSASIEDQSA-N	0	0	182.267	0.991	10	30		ACEERN
CCN(C[C@@H]1CCC(=O)O1)[C@H](C)C#N	852645749	583210373	/nfs/dbraw/zinc/21/03/73/583210373.db2.gz	KWULVDHCHYYPHB-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C#CCOCCN1CC[C@@](C)(C#N)C1	852687209	583210415	/nfs/dbraw/zinc/21/04/15/583210415.db2.gz	QPLAIOCMASBBBR-NSHDSACASA-N	0	0	192.262	0.872	10	30		ACEERN
CCN(Cc1cnon1)[C@H](C)C#N	852645513	583210445	/nfs/dbraw/zinc/21/04/45/583210445.db2.gz	FZLOXNODSPCKPO-SSDOTTSWSA-N	0	0	180.211	0.804	10	30		ACEERN
C[C@]1(C#N)CCN(CC2OCCO2)C1	852687871	583210460	/nfs/dbraw/zinc/21/04/60/583210460.db2.gz	WPPRBMROZAHQEG-SNVBAGLBSA-N	0	0	196.250	0.595	10	30		ACEERN
C=CC[C@@]1(C(=O)[N-]OC)CCC[NH2+]1	852855929	583212612	/nfs/dbraw/zinc/21/26/12/583212612.db2.gz	JRAJURVKLFDKMJ-VIFPVBQESA-N	0	0	184.239	0.362	10	30		ACEERN
C=CC[C@]1(C(=O)[N-]OCC)CCC[NH2+]1	852855943	583213412	/nfs/dbraw/zinc/21/34/12/583213412.db2.gz	JWYGLRBDJZXQEU-SNVBAGLBSA-N	0	0	198.266	0.752	10	30		ACEERN
C=CC[C@@]1(C(=O)[N-]OCC)CCC[NH2+]1	852855942	583213622	/nfs/dbraw/zinc/21/36/22/583213622.db2.gz	JWYGLRBDJZXQEU-JTQLQIEISA-N	0	0	198.266	0.752	10	30		ACEERN
C=CC[C@]1(C(=O)[N-]OC)CCC[NH2+]1	852855927	583213660	/nfs/dbraw/zinc/21/36/60/583213660.db2.gz	JRAJURVKLFDKMJ-SECBINFHSA-N	0	0	184.239	0.362	10	30		ACEERN
C#C[C@H](NC(=O)NC)C1CCOCC1	853013597	583214300	/nfs/dbraw/zinc/21/43/00/583214300.db2.gz	ALYAUDVUJOGUTA-VIFPVBQESA-N	0	0	196.250	0.344	10	30		ACEERN
C#C[C@H](NC(N)=O)C1CCOCC1	853014502	583214334	/nfs/dbraw/zinc/21/43/34/583214334.db2.gz	SVWDEDCKLZMHSH-QMMMGPOBSA-N	0	0	182.223	0.083	10	30		ACEERN
C#CCOCCSCC(C)=O	853017053	583214372	/nfs/dbraw/zinc/21/43/72/583214372.db2.gz	AMEPBLMBMHSUMS-UHFFFAOYSA-N	0	0	172.249	0.958	10	30		ACEERN
C#CCNC(=O)N1CCC2(COC2)C1	853015953	583214378	/nfs/dbraw/zinc/21/43/78/583214378.db2.gz	ZGZGFGOOTUFIOO-UHFFFAOYSA-N	0	0	194.234	0.052	10	30		ACEERN
C#CCOCCS[C@@H](C)CO	853017125	583214733	/nfs/dbraw/zinc/21/47/33/583214733.db2.gz	DNGNFOCPXALSGU-QMMMGPOBSA-N	0	0	174.265	0.750	10	30		ACEERN
C#CCNC(=O)N1CC2CC1(C)C2	853016591	583214740	/nfs/dbraw/zinc/21/47/40/583214740.db2.gz	JQSNEMMIGLSOQZ-UHFFFAOYSA-N	0	0	178.235	0.814	10	30		ACEERN
C#C[C@@H](NC(N)=O)C1CCOCC1	853014501	583214812	/nfs/dbraw/zinc/21/48/12/583214812.db2.gz	SVWDEDCKLZMHSH-MRVPVSSYSA-N	0	0	182.223	0.083	10	30		ACEERN
C#CCOCCS[C@H](C)CO	853017124	583214848	/nfs/dbraw/zinc/21/48/48/583214848.db2.gz	DNGNFOCPXALSGU-MRVPVSSYSA-N	0	0	174.265	0.750	10	30		ACEERN
C#C[C@@H](NC(=O)NC)C1CCOCC1	853013596	583214930	/nfs/dbraw/zinc/21/49/30/583214930.db2.gz	ALYAUDVUJOGUTA-SECBINFHSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCOCCn1nnc(C2CC2)n1	853020463	583215381	/nfs/dbraw/zinc/21/53/81/583215381.db2.gz	GBMHIXWVZJXGOU-UHFFFAOYSA-N	0	0	192.222	0.200	10	30		ACEERN
C#CCOCCSc1ncnn1C	853019544	583215482	/nfs/dbraw/zinc/21/54/82/583215482.db2.gz	CTXJDQDUYCJZHG-UHFFFAOYSA-N	0	0	197.263	0.557	10	30		ACEERN
C#C[C@@H](NCCC#N)C1CCOCC1	853116345	583215916	/nfs/dbraw/zinc/21/59/16/583215916.db2.gz	UBDVPLRKGHNZEL-LLVKDONJSA-N	0	0	192.262	0.918	10	30		ACEERN
C#C[C@H](NCCC#N)C1CCOCC1	853116346	583216413	/nfs/dbraw/zinc/21/64/13/583216413.db2.gz	UBDVPLRKGHNZEL-NSHDSACASA-N	0	0	192.262	0.918	10	30		ACEERN
C#CCOC(=O)Cc1cscn1	853097311	583216599	/nfs/dbraw/zinc/21/65/99/583216599.db2.gz	BQOPTTJOSJRBKE-UHFFFAOYSA-N	0	0	181.216	0.862	10	30		ACEERN
c1nncn1N=C1COC2(CCC2)C1	853254274	583217173	/nfs/dbraw/zinc/21/71/73/583217173.db2.gz	PBRXQNORGGZPCS-UHFFFAOYSA-N	0	0	192.222	0.825	10	30		ACEERN
CC[C@H]1CC(=Nn2cnnc2)CO1	853254313	583217316	/nfs/dbraw/zinc/21/73/16/583217316.db2.gz	QQHROWDTMVDCFG-QMMMGPOBSA-N	0	0	180.211	0.681	10	30		ACEERN
CC[C@@H]1CC(=Nn2cnnc2)CO1	853254312	583217641	/nfs/dbraw/zinc/21/76/41/583217641.db2.gz	QQHROWDTMVDCFG-MRVPVSSYSA-N	0	0	180.211	0.681	10	30		ACEERN
c1nncn1N=C1CO[C@@H](C2CC2)C1	853254556	583217705	/nfs/dbraw/zinc/21/77/05/583217705.db2.gz	XJEFCVRLLUTAJC-SECBINFHSA-N	0	0	192.222	0.681	10	30		ACEERN
c1nncn1N=C1CO[C@H](C2CC2)C1	853254557	583217759	/nfs/dbraw/zinc/21/77/59/583217759.db2.gz	XJEFCVRLLUTAJC-VIFPVBQESA-N	0	0	192.222	0.681	10	30		ACEERN
CO[C@@H](C=NN1CCOCC1)C1CC1	853260084	583217995	/nfs/dbraw/zinc/21/79/95/583217995.db2.gz	DFWALKUBIJTCOD-JTQLQIEISA-N	0	0	198.266	0.729	10	30		ACEERN
CON=Cc1cnc(C)n1C	853288327	583218069	/nfs/dbraw/zinc/21/80/69/583218069.db2.gz	BLWSAZXPDAERGT-UHFFFAOYSA-N	0	0	153.185	0.709	10	30		ACEERN
CON=Cc1cc2n(n1)CCC2	853289860	583218129	/nfs/dbraw/zinc/21/81/29/583218129.db2.gz	RJXRSZVTTQNQPE-UHFFFAOYSA-N	0	0	165.196	0.810	10	30		ACEERN
CO[C@H](C=NN1CCOCC1)C1CC1	853260085	583218169	/nfs/dbraw/zinc/21/81/69/583218169.db2.gz	DFWALKUBIJTCOD-SNVBAGLBSA-N	0	0	198.266	0.729	10	30		ACEERN
CON=Cc1cnn2c1CCC2	853289173	583218286	/nfs/dbraw/zinc/21/82/86/583218286.db2.gz	LMFMYVWRKWNNRR-UHFFFAOYSA-N	0	0	165.196	0.810	10	30		ACEERN
CC[C@@H]1COCC1=NN1CCOCC1	853260017	583218323	/nfs/dbraw/zinc/21/83/23/583218323.db2.gz	AHKRKXALIHCPOP-SECBINFHSA-N	0	0	198.266	0.731	10	30		ACEERN
CC[C@@H]1CC(=NN2CCOCC2)CO1	853260353	583218470	/nfs/dbraw/zinc/21/84/70/583218470.db2.gz	PGOCSXGJYUCIBJ-SNVBAGLBSA-N	0	0	198.266	0.874	10	30		ACEERN
CON=C1CCC[S@](=O)CC1	853288739	583218480	/nfs/dbraw/zinc/21/84/80/583218480.db2.gz	GNYSUAQOLRUFDS-NSHDSACASA-N	0	0	175.253	0.921	10	30		ACEERN
CC[C@H]1COCC1=NN1CCOCC1	853260018	583218592	/nfs/dbraw/zinc/21/85/92/583218592.db2.gz	AHKRKXALIHCPOP-VIFPVBQESA-N	0	0	198.266	0.731	10	30		ACEERN
C=CCCn1cc(C=NOC)nn1	853288743	583218668	/nfs/dbraw/zinc/21/86/68/583218668.db2.gz	GOGHRHFWCMQIID-UHFFFAOYSA-N	0	0	180.211	0.835	10	30		ACEERN
CC[C@H]1CC(=NN2CCOCC2)CO1	853260352	583218677	/nfs/dbraw/zinc/21/86/77/583218677.db2.gz	PGOCSXGJYUCIBJ-JTQLQIEISA-N	0	0	198.266	0.874	10	30		ACEERN
CON=C1CCC[S@@](=O)CC1	853288733	583218717	/nfs/dbraw/zinc/21/87/17/583218717.db2.gz	GNYSUAQOLRUFDS-LLVKDONJSA-N	0	0	175.253	0.921	10	30		ACEERN
CC[C@@H]1CC(=NOCC(N)=O)CO1	853327618	583219171	/nfs/dbraw/zinc/21/91/71/583219171.db2.gz	VCQOGVVDJZSNQS-SSDOTTSWSA-N	0	0	186.211	0.043	10	30		ACEERN
NC(=O)CON=C1CO[C@@H](C2CC2)C1	853327731	583219185	/nfs/dbraw/zinc/21/91/85/583219185.db2.gz	BWQCYTNHHOOKJD-MRVPVSSYSA-N	0	0	198.222	0.043	10	30		ACEERN
NC(=O)CON=C[C@H]1C[C@@H]2C[C@@H]2C1	853327938	583219193	/nfs/dbraw/zinc/21/91/93/583219193.db2.gz	HEGXAWPQLFRYIN-RNLVFQAGSA-N	0	0	182.223	0.520	10	30		ACEERN
COC1(C(C)=NNCC(N)=O)CCC1	853333538	583219199	/nfs/dbraw/zinc/21/91/99/583219199.db2.gz	MAHHGMHCZVWGGG-UHFFFAOYSA-N	0	0	199.254	0.006	10	30		ACEERN
NC(=O)CON=C1COC2(CCC2)C1	853327164	583219218	/nfs/dbraw/zinc/21/92/18/583219218.db2.gz	CLRIZIRQPKPKSQ-UHFFFAOYSA-N	0	0	198.222	0.187	10	30		ACEERN
NC(=O)CON=C1CO[C@H](C2CC2)C1	853327732	583219241	/nfs/dbraw/zinc/21/92/41/583219241.db2.gz	BWQCYTNHHOOKJD-QMMMGPOBSA-N	0	0	198.222	0.043	10	30		ACEERN
NC(=O)CON=C[C@@H]1CC[C@H]2C[C@H]2C1	853328422	583219400	/nfs/dbraw/zinc/21/94/00/583219400.db2.gz	QPWVVNBSCDCFSG-HRDYMLBCSA-N	0	0	196.250	0.910	10	30		ACEERN
NC(=O)CNN=C1CCCC12CC2	853333200	583219491	/nfs/dbraw/zinc/21/94/91/583219491.db2.gz	DUSLOXOOBSMSTH-UHFFFAOYSA-N	0	0	181.239	0.381	10	30		ACEERN
C(=NNC1CC1)c1cc2n(n1)CCC2	853333327	583219601	/nfs/dbraw/zinc/21/96/01/583219601.db2.gz	HPQLUSVXTVDRRO-UHFFFAOYSA-N	0	0	190.250	0.915	10	30		ACEERN
CC[C@H]1CC(=NOCC(N)=O)CO1	853327619	583219620	/nfs/dbraw/zinc/21/96/20/583219620.db2.gz	VCQOGVVDJZSNQS-ZETCQYMHSA-N	0	0	186.211	0.043	10	30		ACEERN
NC(=O)CON=C[C@@H]1CC[C@@H]2C[C@@H]2C1	853328421	583219668	/nfs/dbraw/zinc/21/96/68/583219668.db2.gz	QPWVVNBSCDCFSG-HLTSFMKQSA-N	0	0	196.250	0.910	10	30		ACEERN
CC(CC(C)(C)C#N)=NNCC(N)=O	853333630	583219680	/nfs/dbraw/zinc/21/96/80/583219680.db2.gz	PDHSLIBMSNLRBS-UHFFFAOYSA-N	0	0	196.254	0.377	10	30		ACEERN
C(=NNC1CC1)c1cnn2c1CCC2	853334051	583219703	/nfs/dbraw/zinc/21/97/03/583219703.db2.gz	ZINUIRWCQODURO-UHFFFAOYSA-N	0	0	190.250	0.915	10	30		ACEERN
NC(=O)CON=C1CCCC12CC2	853327842	583219754	/nfs/dbraw/zinc/21/97/54/583219754.db2.gz	DDLZYHJLUOVVDU-UHFFFAOYSA-N	0	0	182.223	0.808	10	30		ACEERN
C#CC1CCC(=NNCC(N)=O)CC1	853333733	583219771	/nfs/dbraw/zinc/21/97/71/583219771.db2.gz	RAXGBXPNAFGARN-UHFFFAOYSA-N	0	0	193.250	0.241	10	30		ACEERN
C#CCON=C(C)c1c[nH]cn1	853346838	583220022	/nfs/dbraw/zinc/22/00/22/583220022.db2.gz	AGKPYPWTNFMSCS-UHFFFAOYSA-N	0	0	163.180	0.784	10	30		ACEERN
CC[C@@H]1CC(N=Nc2nc[nH]n2)CO1	853345468	583220081	/nfs/dbraw/zinc/22/00/81/583220081.db2.gz	ADGZLWKTDOZMCH-SSDOTTSWSA-N	0	0	195.226	0.772	10	30		ACEERN
C#CCON=C1CCC[S@@](=O)CC1	853347377	583220106	/nfs/dbraw/zinc/22/01/06/583220106.db2.gz	JGKHUDCNSSWIFU-CYBMUJFWSA-N	0	0	199.275	0.925	10	30		ACEERN
CC[C@@H]1CC(=NNC[C@@H](C)O)CO1	853350750	583220281	/nfs/dbraw/zinc/22/02/81/583220281.db2.gz	NQLJOYBLFYJDKK-VXNVDRBHSA-N	0	0	186.255	0.512	10	30		ACEERN
C#CCON=C1CCC[S@](=O)CC1	853347378	583220294	/nfs/dbraw/zinc/22/02/94/583220294.db2.gz	JGKHUDCNSSWIFU-ZDUSSCGKSA-N	0	0	199.275	0.925	10	30		ACEERN
C=CCNN=C(C)Cn1cncn1	853344218	583220398	/nfs/dbraw/zinc/22/03/98/583220398.db2.gz	IBJIXJUISBHONX-UHFFFAOYSA-N	0	0	179.227	0.430	10	30		ACEERN
CC[C@H]1CC(=NNC[C@@H](C)O)CO1	853350745	583220413	/nfs/dbraw/zinc/22/04/13/583220413.db2.gz	NQLJOYBLFYJDKK-APPZFPTMSA-N	0	0	186.255	0.512	10	30		ACEERN
CC[C@H]1CC(=NNC[C@H](C)O)CO1	853350747	583220444	/nfs/dbraw/zinc/22/04/44/583220444.db2.gz	NQLJOYBLFYJDKK-CBAPKCEASA-N	0	0	186.255	0.512	10	30		ACEERN
C=CCNN=Cc1cc2n(n1)CCC2	853344223	583220475	/nfs/dbraw/zinc/22/04/75/583220475.db2.gz	IFRLZQGZZWILQZ-UHFFFAOYSA-N	0	0	190.250	0.939	10	30		ACEERN
C=C(C)CNN=C(C)Cn1cncn1	853347107	583220497	/nfs/dbraw/zinc/22/04/97/583220497.db2.gz	RHKHJEOVKZOZRG-UHFFFAOYSA-N	0	0	193.254	0.820	10	30		ACEERN
CC[C@@H]1CC(=NNC[C@H](C)O)CO1	853350748	583220506	/nfs/dbraw/zinc/22/05/06/583220506.db2.gz	NQLJOYBLFYJDKK-IONNQARKSA-N	0	0	186.255	0.512	10	30		ACEERN
C#CCON=Cc1cc2n(n1)CCC2	853347470	583220562	/nfs/dbraw/zinc/22/05/62/583220562.db2.gz	KSMSMIZMIQNAKG-UHFFFAOYSA-N	0	0	189.218	0.813	10	30		ACEERN
C#CCON=Cc1cnn2c1CCC2	853347783	583220572	/nfs/dbraw/zinc/22/05/72/583220572.db2.gz	PSRMEGIYUSQWDE-UHFFFAOYSA-N	0	0	189.218	0.813	10	30		ACEERN
C=CCNN=Cc1cnn2c1CCC2	853344261	583220574	/nfs/dbraw/zinc/22/05/74/583220574.db2.gz	JIGIYYRCTKSKPW-UHFFFAOYSA-N	0	0	190.250	0.939	10	30		ACEERN
CC[C@H]1CC(N=Nc2nc[nH]n2)CO1	853345470	583220676	/nfs/dbraw/zinc/22/06/76/583220676.db2.gz	ADGZLWKTDOZMCH-ZETCQYMHSA-N	0	0	195.226	0.772	10	30		ACEERN
C[C@@H](O)CNN=C1CO[C@@H](C2CC2)C1	853351206	583220888	/nfs/dbraw/zinc/22/08/88/583220888.db2.gz	YEYYGRBDYZNELJ-GMSGAONNSA-N	0	0	198.266	0.512	10	30		ACEERN
C=CCON=C(C)Cn1cncn1	853355109	583220895	/nfs/dbraw/zinc/22/08/95/583220895.db2.gz	GZSRPSYQVQBCMC-UHFFFAOYSA-N	0	0	180.211	0.857	10	30		ACEERN
CC[C@H]1CC(=NNCCO)CO1	853351337	583220898	/nfs/dbraw/zinc/22/08/98/583220898.db2.gz	BLBJMLYURURMQU-QMMMGPOBSA-N	0	0	172.228	0.123	10	30		ACEERN
C#CCNN=C1CO[C@H](C2CC2)C1	853354888	583220919	/nfs/dbraw/zinc/22/09/19/583220919.db2.gz	YBFWBLFMPAUQEC-JTQLQIEISA-N	0	0	178.235	0.764	10	30		ACEERN
OCCNN=C1CO[C@H](C2CC2)C1	853351634	583220984	/nfs/dbraw/zinc/22/09/84/583220984.db2.gz	OEHZLBZOPZHTTH-VIFPVBQESA-N	0	0	184.239	0.123	10	30		ACEERN
C#CCNN=C1CCC[S@](=O)CC1	853354835	583221050	/nfs/dbraw/zinc/22/10/50/583221050.db2.gz	XBWODUUEMCMWIG-ZDUSSCGKSA-N	0	0	198.291	0.498	10	30		ACEERN
CC(CSCCF)=NNCCO	853351551	583221075	/nfs/dbraw/zinc/22/10/75/583221075.db2.gz	LLQPCSHGCGIXQX-UHFFFAOYSA-N	0	0	194.275	0.647	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@H](C2CC2)C1	853351209	583221078	/nfs/dbraw/zinc/22/10/78/583221078.db2.gz	YEYYGRBDYZNELJ-XVKPBYJWSA-N	0	0	198.266	0.512	10	30		ACEERN
CC[C@@H]1CC(=NNCCO)CO1	853351336	583221100	/nfs/dbraw/zinc/22/11/00/583221100.db2.gz	BLBJMLYURURMQU-MRVPVSSYSA-N	0	0	172.228	0.123	10	30		ACEERN
C#CCNN=Cc1cnn2c1CCC2	853354627	583221170	/nfs/dbraw/zinc/22/11/70/583221170.db2.gz	PUGUYMMTDDDKSA-UHFFFAOYSA-N	0	0	188.234	0.386	10	30		ACEERN
C#CCNN=C1COC[C@H]1CC	853354317	583221218	/nfs/dbraw/zinc/22/12/18/583221218.db2.gz	DOQLNORVPRDZFM-MRVPVSSYSA-N	0	0	166.224	0.622	10	30		ACEERN
C#CCNN=C1CO[C@@H](C2CC2)C1	853354889	583221220	/nfs/dbraw/zinc/22/12/20/583221220.db2.gz	YBFWBLFMPAUQEC-SNVBAGLBSA-N	0	0	178.235	0.764	10	30		ACEERN
OCCNN=C1CCCC12CC2	853351727	583221243	/nfs/dbraw/zinc/22/12/43/583221243.db2.gz	RITQFFZXMOKSJX-UHFFFAOYSA-N	0	0	168.240	0.888	10	30		ACEERN
C#CCNN=Cc1cc2n(n1)CCC2	853354779	583221302	/nfs/dbraw/zinc/22/13/02/583221302.db2.gz	WBMZNVWQFREMGM-UHFFFAOYSA-N	0	0	188.234	0.386	10	30		ACEERN
C[C@H](O)CNN=C1CO[C@@H](C2CC2)C1	853351207	583221314	/nfs/dbraw/zinc/22/13/14/583221314.db2.gz	YEYYGRBDYZNELJ-OIBJUYFYSA-N	0	0	198.266	0.512	10	30		ACEERN
C[C@@H](O)CNN=C1COC2(CCC2)C1	853351191	583221373	/nfs/dbraw/zinc/22/13/73/583221373.db2.gz	XZCBCFAMZBTGAA-MRVPVSSYSA-N	0	0	198.266	0.656	10	30		ACEERN
C#CCNN=C1CCC[S@@](=O)CC1	853354834	583221376	/nfs/dbraw/zinc/22/13/76/583221376.db2.gz	XBWODUUEMCMWIG-CYBMUJFWSA-N	0	0	198.291	0.498	10	30		ACEERN
C#CCNN=C1CO[C@@H](CC)C1	853354396	583221539	/nfs/dbraw/zinc/22/15/39/583221539.db2.gz	HUVSDYINZIKXSS-VIFPVBQESA-N	0	0	166.224	0.764	10	30		ACEERN
OCCNN=C1CO[C@@H](C2CC2)C1	853351633	583221565	/nfs/dbraw/zinc/22/15/65/583221565.db2.gz	OEHZLBZOPZHTTH-SECBINFHSA-N	0	0	184.239	0.123	10	30		ACEERN
C[C@H](O)CNN=C1COC2(CCC2)C1	853351192	583221569	/nfs/dbraw/zinc/22/15/69/583221569.db2.gz	XZCBCFAMZBTGAA-QMMMGPOBSA-N	0	0	198.266	0.656	10	30		ACEERN
C#CCNN=C1CO[C@H](CC)C1	853354395	583221609	/nfs/dbraw/zinc/22/16/09/583221609.db2.gz	HUVSDYINZIKXSS-SECBINFHSA-N	0	0	166.224	0.764	10	30		ACEERN
C#CCNN=C1COC2(CCC2)C1	853354511	583221628	/nfs/dbraw/zinc/22/16/28/583221628.db2.gz	MCWFWTYSMLBBMI-UHFFFAOYSA-N	0	0	178.235	0.908	10	30		ACEERN
OCCNN=C1CCCSCC1	853351502	583221655	/nfs/dbraw/zinc/22/16/55/583221655.db2.gz	JUVFBMZFEXXGRI-UHFFFAOYSA-N	0	0	188.296	0.841	10	30		ACEERN
C[C@@H](O)CNN=C1CO[C@H](C2CC2)C1	853351208	583221663	/nfs/dbraw/zinc/22/16/63/583221663.db2.gz	YEYYGRBDYZNELJ-XCBNKYQSSA-N	0	0	198.266	0.512	10	30		ACEERN
C#CCNN=C1COC[C@@H]1CC	853354318	583221685	/nfs/dbraw/zinc/22/16/85/583221685.db2.gz	DOQLNORVPRDZFM-QMMMGPOBSA-N	0	0	166.224	0.622	10	30		ACEERN
C1CC(N=NC2=NCCN2)C2(C1)CC2	853358285	583222064	/nfs/dbraw/zinc/22/20/64/583222064.db2.gz	ZEFMJJRAQIVRJF-UHFFFAOYSA-N	0	0	192.266	0.855	10	30		ACEERN
CC[C@H]1CC(N=NC2=NCCN2)CO1	853358195	583222355	/nfs/dbraw/zinc/22/23/55/583222355.db2.gz	WFBIVRXLQHVYEI-QMMMGPOBSA-N	0	0	196.254	0.090	10	30		ACEERN
CC[C@@H]1CC(N=NC2=NCCN2)CO1	853358194	583222410	/nfs/dbraw/zinc/22/24/10/583222410.db2.gz	WFBIVRXLQHVYEI-MRVPVSSYSA-N	0	0	196.254	0.090	10	30		ACEERN
Fc1cnccc1N=NC1CCOC1	853401939	583222915	/nfs/dbraw/zinc/22/29/15/583222915.db2.gz	IYWIZDMTAXRYCK-UHFFFAOYSA-N	0	0	195.197	0.831	10	30		ACEERN
C#CCCCN=c1nc[nH]n1C	853388206	583223328	/nfs/dbraw/zinc/22/33/28/583223328.db2.gz	FPTFSCJHHGCXHK-UHFFFAOYSA-N	0	0	164.212	0.062	10	30		ACEERN
Cc1nnc(N=NC2CCOC2)n1C	853432700	583223965	/nfs/dbraw/zinc/22/39/65/583223965.db2.gz	FQZHUPWDFINVNJ-UHFFFAOYSA-N	0	0	195.226	0.312	10	30		ACEERN
Cn1ncnc1C=NOCC1CCC1	853440494	583223994	/nfs/dbraw/zinc/22/39/94/583223994.db2.gz	GFKNXJHDKGMJQQ-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
Cn1cc(C=NOCC2CCC2)nn1	853439308	583224234	/nfs/dbraw/zinc/22/42/34/583224234.db2.gz	HFPIRILKPCYIPV-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
C#Cc1cccnc1N1CC(CO)C1	853475917	583224741	/nfs/dbraw/zinc/22/47/41/583224741.db2.gz	AKPJHIZGJPCGRT-UHFFFAOYSA-N	0	0	188.230	0.491	10	30		ACEERN
C=CC[C@@H](CO)Nc1cnc(F)cn1	853477679	583224869	/nfs/dbraw/zinc/22/48/69/583224869.db2.gz	GNAJELYGSJIHHT-ZETCQYMHSA-N	0	0	197.213	0.965	10	30		ACEERN
C=CC[C@H](CO)Nc1cnc(F)cn1	853477678	583224944	/nfs/dbraw/zinc/22/49/44/583224944.db2.gz	GNAJELYGSJIHHT-SSDOTTSWSA-N	0	0	197.213	0.965	10	30		ACEERN
C#CCN(c1cc(C#N)cnn1)C1CC1	853479256	583225044	/nfs/dbraw/zinc/22/50/44/583225044.db2.gz	BCCLDTOLRXEZOD-UHFFFAOYSA-N	0	0	198.229	0.950	10	30		ACEERN
N#Cc1cnnc(N2CCCO2)c1	853474535	583225066	/nfs/dbraw/zinc/22/50/66/583225066.db2.gz	VYJOBVXRMKPJLI-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
C=CCCN(C)Cn1nc(C)oc1=O	853507934	583226078	/nfs/dbraw/zinc/22/60/78/583226078.db2.gz	FNJJBBXHGOLVFY-UHFFFAOYSA-N	0	0	197.238	0.610	10	30		ACEERN
C[C@]1(C#N)CCN(Cn2cnnc2)C1	853597084	583226340	/nfs/dbraw/zinc/22/63/40/583226340.db2.gz	QGSYUTJMUWHCPR-SECBINFHSA-N	0	0	191.238	0.471	10	30		ACEERN
N#CCCNc1cc(C#N)cnn1	853545552	583226521	/nfs/dbraw/zinc/22/65/21/583226521.db2.gz	HZPOKBGHQKNFAA-UHFFFAOYSA-N	0	0	173.179	0.674	10	30		ACEERN
C[C@@]1(C#N)CCN(Cn2cnnc2)C1	853597085	583226544	/nfs/dbraw/zinc/22/65/44/583226544.db2.gz	QGSYUTJMUWHCPR-VIFPVBQESA-N	0	0	191.238	0.471	10	30		ACEERN
C#CCN(C)c1cc(F)ncn1	853527634	583226636	/nfs/dbraw/zinc/22/66/36/583226636.db2.gz	CCFFVAVNGIDXME-UHFFFAOYSA-N	0	0	165.171	0.685	10	30		ACEERN
C#C[C@@H](CO)Nc1cnc(F)cn1	853656904	583226905	/nfs/dbraw/zinc/22/69/05/583226905.db2.gz	GIKFZNYFIUDJFE-LURJTMIESA-N	0	0	181.170	0.022	10	30		ACEERN
C1CC(=NOC[C@@H]2COCCO2)C1	853669701	583227249	/nfs/dbraw/zinc/22/72/49/583227249.db2.gz	NJTVPFLEFXEAJJ-VIFPVBQESA-N	0	0	185.223	0.958	10	30		ACEERN
C#C[C@H](CO)Nc1cnc(F)cn1	853656905	583227461	/nfs/dbraw/zinc/22/74/61/583227461.db2.gz	GIKFZNYFIUDJFE-ZCFIWIBFSA-N	0	0	181.170	0.022	10	30		ACEERN
C#CCOCCn1cccn1	853669814	583228021	/nfs/dbraw/zinc/22/80/21/583228021.db2.gz	CBVXGIGAXUMKNQ-UHFFFAOYSA-N	0	0	150.181	0.533	10	30		ACEERN
C1CC(=NOC[C@H]2COCCO2)C1	853669700	583228189	/nfs/dbraw/zinc/22/81/89/583228189.db2.gz	NJTVPFLEFXEAJJ-SECBINFHSA-N	0	0	185.223	0.958	10	30		ACEERN
CC(=O)NOCC1(CC#N)CC1	853660875	583228328	/nfs/dbraw/zinc/22/83/28/583228328.db2.gz	GGQBAARUKYIVMG-UHFFFAOYSA-N	0	0	168.196	0.748	10	30		ACEERN
C#CCOCCOc1ccnnc1	853713989	583229720	/nfs/dbraw/zinc/22/97/20/583229720.db2.gz	UDJNUMQFLLAGOG-UHFFFAOYSA-N	0	0	178.191	0.505	10	30		ACEERN
C(=NO[C@@H]1CCOC1)[C@@H]1CCCO1	853749894	583231497	/nfs/dbraw/zinc/23/14/97/583231497.db2.gz	FYNVTBCLSZTFNM-DTWKUNHWSA-N	0	0	185.223	0.957	10	30		ACEERN
C#CCOCCn1ccc(C)nc1=O	853661828	583228625	/nfs/dbraw/zinc/22/86/25/583228625.db2.gz	AUNHLSWJEITACU-UHFFFAOYSA-N	0	0	192.218	0.202	10	30		ACEERN
C=C(Cl)CONC(C)=O	853660906	583228772	/nfs/dbraw/zinc/22/87/72/583228772.db2.gz	HABPGLKOSMFJRS-UHFFFAOYSA-N	0	0	149.577	0.807	10	30		ACEERN
C#CCOCCOc1cc(C)n(C)n1	853674212	583228800	/nfs/dbraw/zinc/22/88/00/583228800.db2.gz	AKNFLPCYWQOMAJ-UHFFFAOYSA-N	0	0	194.234	0.757	10	30		ACEERN
C#CCOCCOc1cnn(C)c1	853679664	583229042	/nfs/dbraw/zinc/22/90/42/583229042.db2.gz	GVLIUOONFPBWBT-UHFFFAOYSA-N	0	0	180.207	0.449	10	30		ACEERN
C#CCCn1cnc(CC)n1	853704085	583229286	/nfs/dbraw/zinc/22/92/86/583229286.db2.gz	AQHZTQKVQOICOD-UHFFFAOYSA-N	0	0	149.197	0.864	10	30		ACEERN
C[C@H](C#N)OCCOc1ccnnc1	853714190	583229337	/nfs/dbraw/zinc/22/93/37/583229337.db2.gz	WZJIFEFIKIKSSD-MRVPVSSYSA-N	0	0	193.206	0.784	10	30		ACEERN
C#CCCOc1ccnnc1	853714234	583229381	/nfs/dbraw/zinc/22/93/81/583229381.db2.gz	XQIJOJROHNNIKQ-UHFFFAOYSA-N	0	0	148.165	0.879	10	30		ACEERN
C#CCOCCn1cc(C)nn1	853718400	583229701	/nfs/dbraw/zinc/22/97/01/583229701.db2.gz	HOCKXTHZQZMBSF-UHFFFAOYSA-N	0	0	165.196	0.236	10	30		ACEERN
C#C[C@H]1CCCN(c2ncnn2C)C1	853714949	583229727	/nfs/dbraw/zinc/22/97/27/583229727.db2.gz	DSCAYBODGWFWLT-VIFPVBQESA-N	0	0	190.250	0.665	10	30		ACEERN
C#CCOCCOCCc1cn[nH]n1	853706210	583229736	/nfs/dbraw/zinc/22/97/36/583229736.db2.gz	IBEHTNMMHNALHX-UHFFFAOYSA-N	0	0	195.222	0.014	10	30		ACEERN
C#CCCn1c(=O)ccn1C	853706533	583229853	/nfs/dbraw/zinc/22/98/53/583229853.db2.gz	LXTJKTSNLNHQSL-UHFFFAOYSA-N	0	0	150.181	0.210	10	30		ACEERN
C#CCOCCn1cnc(C2CC2)n1	853702162	583229854	/nfs/dbraw/zinc/22/98/54/583229854.db2.gz	FYBLSVBYZUEJKX-UHFFFAOYSA-N	0	0	191.234	0.805	10	30		ACEERN
C[C@@H](C#N)OCCOc1ccnnc1	853714191	583229861	/nfs/dbraw/zinc/22/98/61/583229861.db2.gz	WZJIFEFIKIKSSD-QMMMGPOBSA-N	0	0	193.206	0.784	10	30		ACEERN
C[C@@H](C#N)OCCn1c(=O)ccn1C	853705582	583229866	/nfs/dbraw/zinc/22/98/66/583229866.db2.gz	BKDRKIUQSDKQCB-QMMMGPOBSA-N	0	0	195.222	0.115	10	30		ACEERN
C#CCCn1cc2c(n1)CCOC2	853708022	583229881	/nfs/dbraw/zinc/22/98/81/583229881.db2.gz	BYZYIMCLQSENSH-UHFFFAOYSA-N	0	0	176.219	0.979	10	30		ACEERN
C#C[C@@H]1CCCN(c2ncnn2C)C1	853714946	583229907	/nfs/dbraw/zinc/22/99/07/583229907.db2.gz	DSCAYBODGWFWLT-SECBINFHSA-N	0	0	190.250	0.665	10	30		ACEERN
C[C@H](C#N)OCCn1c(=O)ccn1C	853705581	583229921	/nfs/dbraw/zinc/22/99/21/583229921.db2.gz	BKDRKIUQSDKQCB-MRVPVSSYSA-N	0	0	195.222	0.115	10	30		ACEERN
C=C(Cl)Cn1c(=O)ccn1C	853707209	583229942	/nfs/dbraw/zinc/22/99/42/583229942.db2.gz	YLWZDEGDCQUUQG-UHFFFAOYSA-N	0	0	172.615	0.939	10	30		ACEERN
C#CCCCn1c(=O)ccn1C	853706577	583229949	/nfs/dbraw/zinc/22/99/49/583229949.db2.gz	NFFYTNZVWGGBAN-UHFFFAOYSA-N	0	0	164.208	0.600	10	30		ACEERN
C#CCOCCOCc1n[nH]cc1C	853730882	583230283	/nfs/dbraw/zinc/23/02/83/583230283.db2.gz	JFKLQDQGUYLZGV-UHFFFAOYSA-N	0	0	194.234	0.885	10	30		ACEERN
C#CCOCCON=C(N)[C@H]1C[C@@H]1C	853731259	583230353	/nfs/dbraw/zinc/23/03/53/583230353.db2.gz	METQLJCCECXOND-IUCAKERBSA-N	0	0	196.250	0.791	10	30		ACEERN
C#CCOCCON=C(N)[C@@H]1C[C@H]1C	853731260	583230399	/nfs/dbraw/zinc/23/03/99/583230399.db2.gz	METQLJCCECXOND-RKDXNWHRSA-N	0	0	196.250	0.791	10	30		ACEERN
O=C1NCC[C@@H]1ON=CC1CC1	853734786	583230585	/nfs/dbraw/zinc/23/05/85/583230585.db2.gz	JIKAUKZCAPOROP-ZETCQYMHSA-N	0	0	168.196	0.287	10	30		ACEERN
Cn1ncc(CON=CC2CC2)n1	853735941	583230598	/nfs/dbraw/zinc/23/05/98/583230598.db2.gz	FVYBYSKPJADKIZ-UHFFFAOYSA-N	0	0	180.211	0.728	10	30		ACEERN
C#CCOCCON=C(N)[C@H]1C[C@H]1C	853731257	583230673	/nfs/dbraw/zinc/23/06/73/583230673.db2.gz	METQLJCCECXOND-BDAKNGLRSA-N	0	0	196.250	0.791	10	30		ACEERN
C#CCOCCON=C(N)[C@@H]1C[C@@H]1C	853731258	583230879	/nfs/dbraw/zinc/23/08/79/583230879.db2.gz	METQLJCCECXOND-DTWKUNHWSA-N	0	0	196.250	0.791	10	30		ACEERN
OCCCON=CC1CC1	853734504	583230956	/nfs/dbraw/zinc/23/09/56/583230956.db2.gz	DXYCRKHASIUPKZ-UHFFFAOYSA-N	0	0	143.186	0.781	10	30		ACEERN
O=C1NCC[C@H]1ON=CC1CC1	853734785	583230961	/nfs/dbraw/zinc/23/09/61/583230961.db2.gz	JIKAUKZCAPOROP-SSDOTTSWSA-N	0	0	168.196	0.287	10	30		ACEERN
C[C@@H](O)CCON=C[C@@H]1CCCO1	853749855	583231234	/nfs/dbraw/zinc/23/12/34/583231234.db2.gz	DUFFEFLHAMDDLQ-BDAKNGLRSA-N	0	0	187.239	0.939	10	30		ACEERN
C#CCOCCON=C[C@H]1CCCO1	853750893	583231266	/nfs/dbraw/zinc/23/12/66/583231266.db2.gz	WUCAJKOYDFFOHZ-SNVBAGLBSA-N	0	0	197.234	0.818	10	30		ACEERN
C#CCOCCON=C[C@@H]1CCCO1	853750892	583231330	/nfs/dbraw/zinc/23/13/30/583231330.db2.gz	WUCAJKOYDFFOHZ-JTQLQIEISA-N	0	0	197.234	0.818	10	30		ACEERN
C(=NO[C@H]1CCOC1)[C@@H]1CCCO1	853749895	583231354	/nfs/dbraw/zinc/23/13/54/583231354.db2.gz	FYNVTBCLSZTFNM-IUCAKERBSA-N	0	0	185.223	0.957	10	30		ACEERN
C(=NOC[C@H]1COCCO1)C1CC1	853736195	583231380	/nfs/dbraw/zinc/23/13/80/583231380.db2.gz	POZWAZNTHLCVOQ-SECBINFHSA-N	0	0	185.223	0.814	10	30		ACEERN
C[C@H](O)CCON=C[C@H]1CCCO1	853749856	583231393	/nfs/dbraw/zinc/23/13/93/583231393.db2.gz	DUFFEFLHAMDDLQ-DTWKUNHWSA-N	0	0	187.239	0.939	10	30		ACEERN
COCCON=C[C@H]1CCCO1	853751707	583231398	/nfs/dbraw/zinc/23/13/98/583231398.db2.gz	LJZYEOVPXPMNGP-MRVPVSSYSA-N	0	0	173.212	0.814	10	30		ACEERN
C(=NO[C@H]1CCOC1)[C@H]1CCCO1	853749893	583231433	/nfs/dbraw/zinc/23/14/33/583231433.db2.gz	FYNVTBCLSZTFNM-BDAKNGLRSA-N	0	0	185.223	0.957	10	30		ACEERN
C[C@H](O)CCON=C[C@@H]1CCCO1	853749857	583231435	/nfs/dbraw/zinc/23/14/35/583231435.db2.gz	DUFFEFLHAMDDLQ-IUCAKERBSA-N	0	0	187.239	0.939	10	30		ACEERN
OCCCON=C[C@H]1CCCO1	853751320	583231495	/nfs/dbraw/zinc/23/14/95/583231495.db2.gz	FYBGORMCLLZUGG-MRVPVSSYSA-N	0	0	173.212	0.550	10	30		ACEERN
COCC#CCON=C[C@@H]1CCCO1	853752657	583231510	/nfs/dbraw/zinc/23/15/10/583231510.db2.gz	ZNYDPADDLIWNLR-JTQLQIEISA-N	0	0	197.234	0.818	10	30		ACEERN
C(=NOC[C@@H]1COCCO1)C1CC1	853736196	583231521	/nfs/dbraw/zinc/23/15/21/583231521.db2.gz	POZWAZNTHLCVOQ-VIFPVBQESA-N	0	0	185.223	0.814	10	30		ACEERN
COCCON=C[C@@H]1CCCO1	853751708	583231600	/nfs/dbraw/zinc/23/16/00/583231600.db2.gz	LJZYEOVPXPMNGP-QMMMGPOBSA-N	0	0	173.212	0.814	10	30		ACEERN
COCC#CCON=C[C@H]1CCCO1	853752658	583231613	/nfs/dbraw/zinc/23/16/13/583231613.db2.gz	ZNYDPADDLIWNLR-SNVBAGLBSA-N	0	0	197.234	0.818	10	30		ACEERN
O=C1NCC[C@H]1ON=C[C@H]1CCCO1	853751441	583231618	/nfs/dbraw/zinc/23/16/18/583231618.db2.gz	GZZBLAFNISNMPN-HTQZYQBOSA-N	0	0	198.222	0.056	10	30		ACEERN
OCCCON=C[C@@H]1CCCO1	853751321	583231648	/nfs/dbraw/zinc/23/16/48/583231648.db2.gz	FYBGORMCLLZUGG-QMMMGPOBSA-N	0	0	173.212	0.550	10	30		ACEERN
C[C@@H](O)CCON=C[C@H]1CCCO1	853749858	583231671	/nfs/dbraw/zinc/23/16/71/583231671.db2.gz	DUFFEFLHAMDDLQ-RKDXNWHRSA-N	0	0	187.239	0.939	10	30		ACEERN
C(=NO[C@@H]1CCOC1)[C@H]1CCCO1	853749896	583231682	/nfs/dbraw/zinc/23/16/82/583231682.db2.gz	FYNVTBCLSZTFNM-RKDXNWHRSA-N	0	0	185.223	0.957	10	30		ACEERN
O=C1NCC[C@H]1ON=C[C@@H]1CCCO1	853751442	583231712	/nfs/dbraw/zinc/23/17/12/583231712.db2.gz	GZZBLAFNISNMPN-JGVFFNPUSA-N	0	0	198.222	0.056	10	30		ACEERN
O=C1NCC[C@@H]1ON=C[C@H]1CCCO1	853751444	583231828	/nfs/dbraw/zinc/23/18/28/583231828.db2.gz	GZZBLAFNISNMPN-SFYZADRCSA-N	0	0	198.222	0.056	10	30		ACEERN
O=C1NCC[C@@H]1ON=C[C@@H]1CCCO1	853751445	583231838	/nfs/dbraw/zinc/23/18/38/583231838.db2.gz	GZZBLAFNISNMPN-YUMQZZPRSA-N	0	0	198.222	0.056	10	30		ACEERN
N#CCC1CN(c2cc(F)ncn2)C1	853805004	583232050	/nfs/dbraw/zinc/23/20/50/583232050.db2.gz	SDSLJBQLQLHRPH-UHFFFAOYSA-N	0	0	192.197	0.966	10	30		ACEERN
C#CCOCCOC(=O)/C=C\OCC	853920145	583233314	/nfs/dbraw/zinc/23/33/14/583233314.db2.gz	CSQLVJMYPQFWRI-ALCCZGGFSA-N	0	0	198.218	0.730	10	30		ACEERN
CC[C@H](O)CC(=O)OCCCC#N	853923280	583233321	/nfs/dbraw/zinc/23/33/21/583233321.db2.gz	YYRUESCQOZSAOR-QMMMGPOBSA-N	0	0	185.223	0.994	10	30		ACEERN
CC[C@@H](O)CC(=O)OCCCC#N	853923279	583233415	/nfs/dbraw/zinc/23/34/15/583233415.db2.gz	YYRUESCQOZSAOR-MRVPVSSYSA-N	0	0	185.223	0.994	10	30		ACEERN
C=C[C@@H](O)C(=O)OCCOC(F)F	853918943	583233674	/nfs/dbraw/zinc/23/36/74/583233674.db2.gz	QPRWSIXNWDMSCM-RXMQYKEDSA-N	0	0	196.149	0.316	10	30		ACEERN
C#CCOCCOC(=O)/C=C/OCC	853920146	583233709	/nfs/dbraw/zinc/23/37/09/583233709.db2.gz	CSQLVJMYPQFWRI-FNORWQNLSA-N	0	0	198.218	0.730	10	30		ACEERN
C=C[C@H](O)C(=O)OCCOC(F)F	853918944	583233710	/nfs/dbraw/zinc/23/37/10/583233710.db2.gz	QPRWSIXNWDMSCM-YFKPBYRVSA-N	0	0	196.149	0.316	10	30		ACEERN
C[C@@H](CC#N)C(=O)NN1CCCC1	854330660	583235475	/nfs/dbraw/zinc/23/54/75/583235475.db2.gz	KXDJQEPEUGYPGV-QMMMGPOBSA-N	0	0	181.239	0.663	10	30		ACEERN
C=CCOCC(=O)NN1CCCC1	854328087	583235506	/nfs/dbraw/zinc/23/55/06/583235506.db2.gz	LXDGASXCFHYDSX-UHFFFAOYSA-N	0	0	184.239	0.316	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NN1CCCC1	854326694	583235535	/nfs/dbraw/zinc/23/55/35/583235535.db2.gz	ZWBPIDLNAGNQHM-SECBINFHSA-N	0	0	184.239	0.050	10	30		ACEERN
CC#CC(=O)NN1CCCC1	854326104	583235540	/nfs/dbraw/zinc/23/55/40/583235540.db2.gz	GCMZQANAAHRIDN-UHFFFAOYSA-N	0	0	152.197	0.137	10	30		ACEERN
O=C(C#CC1CC1)NN1CCCC1	854325941	583235598	/nfs/dbraw/zinc/23/55/98/583235598.db2.gz	QRDSMQPAFSUYNJ-UHFFFAOYSA-N	0	0	178.235	0.527	10	30		ACEERN
C#CCCCC(=O)NN1CCCC1	854327415	583235603	/nfs/dbraw/zinc/23/56/03/583235603.db2.gz	YGZIZPOQDCJANT-UHFFFAOYSA-N	0	0	180.251	0.917	10	30		ACEERN
C[C@H](CC#N)C(=O)NN1CCCC1	854330659	583235619	/nfs/dbraw/zinc/23/56/19/583235619.db2.gz	KXDJQEPEUGYPGV-MRVPVSSYSA-N	0	0	181.239	0.663	10	30		ACEERN
CC(C)C#CC(=O)NN1CCCC1	854326638	583235631	/nfs/dbraw/zinc/23/56/31/583235631.db2.gz	ZISRVZJZIKBSIG-UHFFFAOYSA-N	0	0	180.251	0.773	10	30		ACEERN
C=C[C@H](O)C(=O)N1COCC1(C)C	854327751	583235637	/nfs/dbraw/zinc/23/56/37/583235637.db2.gz	XKHCSKVHTFAWGH-ZETCQYMHSA-N	0	0	185.223	0.128	10	30		ACEERN
C=C[C@@H](O)C(=O)N1COCC1(C)C	854327750	583235713	/nfs/dbraw/zinc/23/57/13/583235713.db2.gz	XKHCSKVHTFAWGH-SSDOTTSWSA-N	0	0	185.223	0.128	10	30		ACEERN
N#CCCCC(=O)NN1CCCC1	854327132	583235907	/nfs/dbraw/zinc/23/59/07/583235907.db2.gz	SRCKBVVTXDRIMX-UHFFFAOYSA-N	0	0	181.239	0.807	10	30		ACEERN
CC1(C)COCN1C(=O)C#CC1CC1	854326406	583235930	/nfs/dbraw/zinc/23/59/30/583235930.db2.gz	RJUQRKPAGWSHFV-UHFFFAOYSA-N	0	0	193.246	0.995	10	30		ACEERN
CC(C)C#CC(=O)O[C@H]1CNOC1	854411943	583235934	/nfs/dbraw/zinc/23/59/34/583235934.db2.gz	DXUSIFBJRBPYSW-QMMMGPOBSA-N	0	0	183.207	0.092	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)NN1CCCC1	854326508	583235963	/nfs/dbraw/zinc/23/59/63/583235963.db2.gz	JBPSTDXODPRDQK-SNVBAGLBSA-N	0	0	198.266	0.441	10	30		ACEERN
C=C[C@](C)(O)CC(=O)NN1CCCC1	854326507	583235967	/nfs/dbraw/zinc/23/59/67/583235967.db2.gz	JBPSTDXODPRDQK-JTQLQIEISA-N	0	0	198.266	0.441	10	30		ACEERN
C=C[C@](C)(O)C(=O)NN1CCCC1	854326695	583235992	/nfs/dbraw/zinc/23/59/92/583235992.db2.gz	ZWBPIDLNAGNQHM-VIFPVBQESA-N	0	0	184.239	0.050	10	30		ACEERN
C#CCCN1C(=O)C[C@@H](C)C1=O	112172985	583236155	/nfs/dbraw/zinc/23/61/55/583236155.db2.gz	GIBYPDHJXQYUOH-SSDOTTSWSA-N	0	0	165.192	0.405	10	30		ACEERN
C#CCN(CC)C(=O)CCOC	112281367	583236623	/nfs/dbraw/zinc/23/66/23/583236623.db2.gz	ADHUGVOXZCZKJX-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C	854541507	583237933	/nfs/dbraw/zinc/23/79/33/583237933.db2.gz	GPDADPPITGBSSS-HRDYMLBCSA-N	0	0	181.235	0.143	10	30		ACEERN
C#CC(=O)N1CC[C@@H]1C(F)(F)F	854523270	583238022	/nfs/dbraw/zinc/23/80/22/583238022.db2.gz	ZSBJNWNEKLOICF-RXMQYKEDSA-N	0	0	177.125	0.783	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@@H](C)CC#N	854549316	583238053	/nfs/dbraw/zinc/23/80/53/583238053.db2.gz	DUCHSLIXPDFOBN-IUCAKERBSA-N	0	0	194.234	0.037	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C	854541506	583238056	/nfs/dbraw/zinc/23/80/56/583238056.db2.gz	GPDADPPITGBSSS-CIUDSAMLSA-N	0	0	181.235	0.143	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@@H](C)CC#N	854549315	583238137	/nfs/dbraw/zinc/23/81/37/583238137.db2.gz	DUCHSLIXPDFOBN-DTWKUNHWSA-N	0	0	194.234	0.037	10	30		ACEERN
C#CC(=O)N1CC[C@H]1C(F)(F)F	854523271	583238153	/nfs/dbraw/zinc/23/81/53/583238153.db2.gz	ZSBJNWNEKLOICF-YFKPBYRVSA-N	0	0	177.125	0.783	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)[C@H](C)CC#N	854549314	583238235	/nfs/dbraw/zinc/23/82/35/583238235.db2.gz	DUCHSLIXPDFOBN-BDAKNGLRSA-N	0	0	194.234	0.037	10	30		ACEERN
C#CC(=O)NCCO[C@H]1CCCCO1	854551318	583238247	/nfs/dbraw/zinc/23/82/47/583238247.db2.gz	HFHTUXLDHMJQOA-JTQLQIEISA-N	0	0	197.234	0.279	10	30		ACEERN
C#CC(=O)NCCO[C@@H]1CCCCO1	854551319	583238308	/nfs/dbraw/zinc/23/83/08/583238308.db2.gz	HFHTUXLDHMJQOA-SNVBAGLBSA-N	0	0	197.234	0.279	10	30		ACEERN
C#CC[C@H](CO)NC(=O)[C@H](C)CC#N	854549317	583238319	/nfs/dbraw/zinc/23/83/19/583238319.db2.gz	DUCHSLIXPDFOBN-RKDXNWHRSA-N	0	0	194.234	0.037	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CC(C)=NO1	854670356	583238686	/nfs/dbraw/zinc/23/86/86/583238686.db2.gz	FTDLWEWMVBYVPA-SECBINFHSA-N	0	0	194.234	0.633	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1CC(C)=NO1	854670357	583238840	/nfs/dbraw/zinc/23/88/40/583238840.db2.gz	FTDLWEWMVBYVPA-VIFPVBQESA-N	0	0	194.234	0.633	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@](C)(C#N)CC	854776364	583239202	/nfs/dbraw/zinc/23/92/02/583239202.db2.gz	FPHCOLFILGJEJG-WCBMZHEXSA-N	0	0	194.234	0.037	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)[C@H](C)CC	854774508	583239209	/nfs/dbraw/zinc/23/92/09/583239209.db2.gz	OUYDPGDRQVYGCH-OPRDCNLKSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)[C@@H](C)CC	854774507	583239227	/nfs/dbraw/zinc/23/92/27/583239227.db2.gz	OUYDPGDRQVYGCH-LPEHRKFASA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@](C)(C#N)CC	854776365	583239240	/nfs/dbraw/zinc/23/92/40/583239240.db2.gz	FPHCOLFILGJEJG-WPRPVWTQSA-N	0	0	194.234	0.037	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C/C1CC1	854772893	583239290	/nfs/dbraw/zinc/23/92/90/583239290.db2.gz	BWEAKPCTUSOVQF-VUHVRTRXSA-N	0	0	179.219	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C\C1CC1	854772892	583239359	/nfs/dbraw/zinc/23/93/59/583239359.db2.gz	BWEAKPCTUSOVQF-UDIARPCQSA-N	0	0	179.219	0.063	10	30		ACEERN
CC(C)ONC(=O)[C@H](C)CC#N	854754272	583239623	/nfs/dbraw/zinc/23/96/23/583239623.db2.gz	MQGOBOKLIHXUIR-SSDOTTSWSA-N	0	0	170.212	0.992	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)CC(=O)NC	854702675	583239504	/nfs/dbraw/zinc/23/95/04/583239504.db2.gz	WIGBHIFYXDTFMN-JTQLQIEISA-N	0	0	196.250	0.041	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(CC)CC	854774359	583239539	/nfs/dbraw/zinc/23/95/39/583239539.db2.gz	ZFXZWFKKPFUUNQ-SNVBAGLBSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CCC(C)(C)C(=O)N[C@@H](C#C)CO	854775046	583239613	/nfs/dbraw/zinc/23/96/13/583239613.db2.gz	ZRPYMELVEMMQGR-VIFPVBQESA-N	0	0	193.246	0.146	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)CC(=O)NC	854702676	583239658	/nfs/dbraw/zinc/23/96/58/583239658.db2.gz	WIGBHIFYXDTFMN-SNVBAGLBSA-N	0	0	196.250	0.041	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCC1CC1	854776922	583239744	/nfs/dbraw/zinc/23/97/44/583239744.db2.gz	RKYKSWODUVFQCZ-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCC1CC1	854776923	583239777	/nfs/dbraw/zinc/23/97/77/583239777.db2.gz	RKYKSWODUVFQCZ-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCN(CC)C(=O)CCOCC	112589662	583239783	/nfs/dbraw/zinc/23/97/83/583239783.db2.gz	GJOCHUMDVDSBIJ-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@](C)(C#N)CC	854776363	583239852	/nfs/dbraw/zinc/23/98/52/583239852.db2.gz	FPHCOLFILGJEJG-SCZZXKLOSA-N	0	0	194.234	0.037	10	30		ACEERN
CC(C)ONC(=O)[C@@H](C)CC#N	854754279	583239929	/nfs/dbraw/zinc/23/99/29/583239929.db2.gz	MQGOBOKLIHXUIR-ZETCQYMHSA-N	0	0	170.212	0.992	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCC#CC	854772938	583240161	/nfs/dbraw/zinc/24/01/61/583240161.db2.gz	DMLIEOBZMOECEO-SNVBAGLBSA-N	0	0	193.246	0.290	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@@H](C)C1CC1	854769342	583240214	/nfs/dbraw/zinc/24/02/14/583240214.db2.gz	KNGIESGYFAODMU-SCZZXKLOSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C/C(C)(C)C	854771114	583240238	/nfs/dbraw/zinc/24/02/38/583240238.db2.gz	VFRBRHFFJOXBMZ-UCUJLANTSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(\C)C1CC1	854770071	583240242	/nfs/dbraw/zinc/24/02/42/583240242.db2.gz	ZTAZOASLODQKKR-PCGIRMHASA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C=C1CCCC1	854769088	583240265	/nfs/dbraw/zinc/24/02/65/583240265.db2.gz	GJKVIGVWIYSDCI-SNVBAGLBSA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1c[nH]cc1C	854765830	583240281	/nfs/dbraw/zinc/24/02/81/583240281.db2.gz	RHWIONFAXRBSIY-MRVPVSSYSA-N	0	0	192.218	0.047	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(\C)CCC	854769165	583240305	/nfs/dbraw/zinc/24/03/05/583240305.db2.gz	HJEXISATQSGXNY-TTZKWOQHSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@@H](C)CCC	854767663	583240306	/nfs/dbraw/zinc/24/03/06/583240306.db2.gz	BHUFSSKPSJSQBR-UWVGGRQHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(/C)CCC	854769166	583240309	/nfs/dbraw/zinc/24/03/09/583240309.db2.gz	HJEXISATQSGXNY-UJICNMFASA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@@H](C)CCC	854767664	583240344	/nfs/dbraw/zinc/24/03/44/583240344.db2.gz	BHUFSSKPSJSQBR-VHSXEESVSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)C=C1CCC1	854774215	583240354	/nfs/dbraw/zinc/24/03/54/583240354.db2.gz	VTSNBXZVTNZENF-SECBINFHSA-N	0	0	179.219	0.207	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C/CCC	854767511	583240368	/nfs/dbraw/zinc/24/03/68/583240368.db2.gz	XQMWZMKSXHGKHG-UCUJLANTSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@H](C)C1CC1	854769343	583240370	/nfs/dbraw/zinc/24/03/70/583240370.db2.gz	KNGIESGYFAODMU-WCBMZHEXSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(/C)CCC	854769164	583240376	/nfs/dbraw/zinc/24/03/76/583240376.db2.gz	HJEXISATQSGXNY-RNKPRXRFSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@H](C)CCC	854767666	583240400	/nfs/dbraw/zinc/24/04/00/583240400.db2.gz	BHUFSSKPSJSQBR-ZJUUUORDSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C\CCC	854767509	583240404	/nfs/dbraw/zinc/24/04/04/583240404.db2.gz	XQMWZMKSXHGKHG-ATJFRQLMSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@H](C)CCC	854767661	583240407	/nfs/dbraw/zinc/24/04/07/583240407.db2.gz	BHUFSSKPSJSQBR-NXEZZACHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(\C)C1CC1	854770072	583240412	/nfs/dbraw/zinc/24/04/12/583240412.db2.gz	ZTAZOASLODQKKR-QEHWCHDUSA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1c[nH]cc1C	854765833	583240435	/nfs/dbraw/zinc/24/04/35/583240435.db2.gz	RHWIONFAXRBSIY-QMMMGPOBSA-N	0	0	192.218	0.047	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(/C)C1CC1	854770073	583240439	/nfs/dbraw/zinc/24/04/39/583240439.db2.gz	ZTAZOASLODQKKR-ZEBCKKTISA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C=C1CCC1	854774216	583240442	/nfs/dbraw/zinc/24/04/42/583240442.db2.gz	VTSNBXZVTNZENF-VIFPVBQESA-N	0	0	179.219	0.207	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCC#CC	854772937	583240457	/nfs/dbraw/zinc/24/04/57/583240457.db2.gz	DMLIEOBZMOECEO-JTQLQIEISA-N	0	0	193.246	0.290	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C\CCC	854767510	583240484	/nfs/dbraw/zinc/24/04/84/583240484.db2.gz	XQMWZMKSXHGKHG-NMTCXDENSA-N	0	0	181.235	0.453	10	30		ACEERN
CC/C(C)=C(/C)C(=O)N[C@H](C#N)CO	854870957	583242571	/nfs/dbraw/zinc/24/25/71/583242571.db2.gz	OFOXDADWXIQVGO-UFGYOYAJSA-N	0	0	196.250	0.733	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C=C1CCCC1	854769087	583240565	/nfs/dbraw/zinc/24/05/65/583240565.db2.gz	GJKVIGVWIYSDCI-JTQLQIEISA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](CO)NC(=O)C[C@@H](C)C1CC1	854769341	583240579	/nfs/dbraw/zinc/24/05/79/583240579.db2.gz	KNGIESGYFAODMU-PSASIEDQSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(/C)C1CC1	854770070	583240597	/nfs/dbraw/zinc/24/05/97/583240597.db2.gz	ZTAZOASLODQKKR-BJPMOSCESA-N	0	0	193.246	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C\C(C)(C)C	854771112	583240626	/nfs/dbraw/zinc/24/06/26/583240626.db2.gz	VFRBRHFFJOXBMZ-ATJFRQLMSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C/C(C)(C)C	854771115	583240671	/nfs/dbraw/zinc/24/06/71/583240671.db2.gz	VFRBRHFFJOXBMZ-XCODYQFDSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(\C)CCC	854769163	583240673	/nfs/dbraw/zinc/24/06/73/583240673.db2.gz	HJEXISATQSGXNY-PCYYEKQGSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C[C@H](C)C1CC1	854769344	583240692	/nfs/dbraw/zinc/24/06/92/583240692.db2.gz	KNGIESGYFAODMU-WPRPVWTQSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C/CCC	854767512	583240701	/nfs/dbraw/zinc/24/07/01/583240701.db2.gz	XQMWZMKSXHGKHG-XCODYQFDSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C\C(C)(C)C	854771113	583240711	/nfs/dbraw/zinc/24/07/11/583240711.db2.gz	VFRBRHFFJOXBMZ-NMTCXDENSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@](C)(C=C)CC	854774552	583240904	/nfs/dbraw/zinc/24/09/04/583240904.db2.gz	PTXPZXWJNWWKBS-KOLCDFICSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1=CCCCC1	854773745	583241180	/nfs/dbraw/zinc/24/11/80/583241180.db2.gz	LZVXQXBXHHSEGS-JTQLQIEISA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(=C/C)CC	854776012	583240935	/nfs/dbraw/zinc/24/09/35/583240935.db2.gz	YFXUUNXLVAFGNB-SGDMMICCSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@](C)(C#N)CC	854776362	583240966	/nfs/dbraw/zinc/24/09/66/583240966.db2.gz	FPHCOLFILGJEJG-PSASIEDQSA-N	0	0	194.234	0.037	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(F)CCCC1	854774627	583240972	/nfs/dbraw/zinc/24/09/72/583240972.db2.gz	ROZOAEWLOWUXMJ-MRVPVSSYSA-N	0	0	199.225	0.379	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(CC)CC	854774976	583240983	/nfs/dbraw/zinc/24/09/83/583240983.db2.gz	YONUVTZQBUBVKD-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](F)C(C)C	854774848	583240990	/nfs/dbraw/zinc/24/09/90/583240990.db2.gz	WQURBSNOFSPUNC-YUMQZZPRSA-N	0	0	187.214	0.091	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)[C@@H](C)CC	854774505	583241012	/nfs/dbraw/zinc/24/10/12/583241012.db2.gz	OUYDPGDRQVYGCH-IVZWLZJFSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)=C1CCC1	854777334	583241032	/nfs/dbraw/zinc/24/10/32/583241032.db2.gz	ALQGFTLYUJLQAL-JTQLQIEISA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C(\C)CC	854773483	583241060	/nfs/dbraw/zinc/24/10/60/583241060.db2.gz	JKTFVKDEXSYDCW-AAXQSMANSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC1CCC1	854774166	583241081	/nfs/dbraw/zinc/24/10/81/583241081.db2.gz	UPNPCKOKKXXMTP-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)[C@H](C)CC	854774506	583241109	/nfs/dbraw/zinc/24/11/09/583241109.db2.gz	OUYDPGDRQVYGCH-KXUCPTDWSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@](C)(C=C)CC	854774553	583241112	/nfs/dbraw/zinc/24/11/12/583241112.db2.gz	PTXPZXWJNWWKBS-MWLCHTKSSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC[C@@H](C)CC	854776634	583241134	/nfs/dbraw/zinc/24/11/34/583241134.db2.gz	KUQQJCKSQCFOIB-VHSXEESVSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(/C)CC	854777913	583241145	/nfs/dbraw/zinc/24/11/45/583241145.db2.gz	NGAQLALSEJEHQO-XZLDQRQTSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(F)CCCC1	854774628	583241148	/nfs/dbraw/zinc/24/11/48/583241148.db2.gz	ROZOAEWLOWUXMJ-QMMMGPOBSA-N	0	0	199.225	0.379	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(CC)CCC1	854774028	583241151	/nfs/dbraw/zinc/24/11/51/583241151.db2.gz	QRXBEBOOQBHCAP-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C(\C)CC	854773484	583241153	/nfs/dbraw/zinc/24/11/53/583241153.db2.gz	JKTFVKDEXSYDCW-DDXVTDLHSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(CC)CC	854774974	583241161	/nfs/dbraw/zinc/24/11/61/583241161.db2.gz	YONUVTZQBUBVKD-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C\C	854774337	583241168	/nfs/dbraw/zinc/24/11/68/583241168.db2.gz	YYSOFTCBSGPCSV-NZGHECTNSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@H](CO)NC(=O)C#CC(C)(C)C	854777518	583241183	/nfs/dbraw/zinc/24/11/83/583241183.db2.gz	FEOVGYCEHQEDGP-SECBINFHSA-N	0	0	193.246	0.146	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C\C	854774338	583241189	/nfs/dbraw/zinc/24/11/89/583241189.db2.gz	YYSOFTCBSGPCSV-RBMBQVQZSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(=C\C)CC	854776011	583241199	/nfs/dbraw/zinc/24/11/99/583241199.db2.gz	YFXUUNXLVAFGNB-OTOXVQDCSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H]1CC12CCC2	854773907	583241201	/nfs/dbraw/zinc/24/12/01/583241201.db2.gz	OCTOIJQKHMVDBC-DTWKUNHWSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](F)C(C)C	854774839	583241228	/nfs/dbraw/zinc/24/12/28/583241228.db2.gz	WQURBSNOFSPUNC-HTQZYQBOSA-N	0	0	187.214	0.091	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C/C	854774339	583241238	/nfs/dbraw/zinc/24/12/38/583241238.db2.gz	YYSOFTCBSGPCSV-RXLGXGPVSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(=C\C)CC	854776013	583241245	/nfs/dbraw/zinc/24/12/45/583241245.db2.gz	YFXUUNXLVAFGNB-USYJTPIQSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)=C1CCC1	854777335	583241247	/nfs/dbraw/zinc/24/12/47/583241247.db2.gz	ALQGFTLYUJLQAL-SNVBAGLBSA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)C=C	854776302	583241251	/nfs/dbraw/zinc/24/12/51/583241251.db2.gz	DLVAXPMGJKLPQR-MRVPVSSYSA-N	0	0	181.235	0.309	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(\C)CC	854777910	583241263	/nfs/dbraw/zinc/24/12/63/583241263.db2.gz	NGAQLALSEJEHQO-BNICOGTQSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(C)C	854773524	583241270	/nfs/dbraw/zinc/24/12/70/583241270.db2.gz	JWASHHKHBVWDPA-UTLUCORTSA-N	0	0	195.262	0.389	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CC12CCC2	854773908	583241442	/nfs/dbraw/zinc/24/14/42/583241442.db2.gz	OCTOIJQKHMVDBC-IUCAKERBSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC(F)F	854776075	583241285	/nfs/dbraw/zinc/24/12/85/583241285.db2.gz	ZJTQNCDRGJACSC-LURJTMIESA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCC=C	854773642	583241288	/nfs/dbraw/zinc/24/12/88/583241288.db2.gz	LGXPINIIIOWEJX-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1CCC	854777145	583241296	/nfs/dbraw/zinc/24/12/96/583241296.db2.gz	WRZNJBQDSSRMCJ-OPRDCNLKSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)CC=C	854776460	583241302	/nfs/dbraw/zinc/24/13/02/583241302.db2.gz	HGAICNRVLMYTPG-VIFPVBQESA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)(C)C#N	854775604	583241309	/nfs/dbraw/zinc/24/13/09/583241309.db2.gz	OKGZGUHQLAHJAW-QMMMGPOBSA-N	0	0	194.234	0.037	10	30		ACEERN
C#C[C@H](CO)NC(=O)C=C(CC)CC	854773295	583241311	/nfs/dbraw/zinc/24/13/11/583241311.db2.gz	HKCNQIHQRIJDGB-SNVBAGLBSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](F)C(C)C	854774847	583241316	/nfs/dbraw/zinc/24/13/16/583241316.db2.gz	WQURBSNOFSPUNC-SFYZADRCSA-N	0	0	187.214	0.091	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(CCF)CC1	854777096	583241320	/nfs/dbraw/zinc/24/13/20/583241320.db2.gz	VWFUBPAIEHLTLS-MRVPVSSYSA-N	0	0	199.225	0.237	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1=CCCC1	854773930	583241332	/nfs/dbraw/zinc/24/13/32/583241332.db2.gz	OLHFZDQVJJSGDU-SECBINFHSA-N	0	0	179.219	0.207	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC[C@H](C)CC	854776635	583241340	/nfs/dbraw/zinc/24/13/40/583241340.db2.gz	KUQQJCKSQCFOIB-ZJUUUORDSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1CCC	854777144	583241346	/nfs/dbraw/zinc/24/13/46/583241346.db2.gz	WRZNJBQDSSRMCJ-KXUCPTDWSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C(C)C	854773521	583241357	/nfs/dbraw/zinc/24/13/57/583241357.db2.gz	JWASHHKHBVWDPA-KXUCPTDWSA-N	0	0	195.262	0.389	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1=CCCC1	854773931	583241360	/nfs/dbraw/zinc/24/13/60/583241360.db2.gz	OLHFZDQVJJSGDU-VIFPVBQESA-N	0	0	179.219	0.207	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC[C@@H](C)CC	854776633	583241365	/nfs/dbraw/zinc/24/13/65/583241365.db2.gz	KUQQJCKSQCFOIB-UWVGGRQHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)C1CC1	854776265	583241368	/nfs/dbraw/zinc/24/13/68/583241368.db2.gz	CSHJUELLDVPQOT-VIFPVBQESA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(CCF)CC1	854777097	583241383	/nfs/dbraw/zinc/24/13/83/583241383.db2.gz	VWFUBPAIEHLTLS-QMMMGPOBSA-N	0	0	199.225	0.237	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1=CCCCC1	854773747	583241399	/nfs/dbraw/zinc/24/13/99/583241399.db2.gz	LZVXQXBXHHSEGS-SNVBAGLBSA-N	0	0	193.246	0.597	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(F)=C1CCC1	854777530	583241440	/nfs/dbraw/zinc/24/14/40/583241440.db2.gz	FPKCHZJHXZOIJX-MRVPVSSYSA-N	0	0	197.209	0.504	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C1CC1	854776416	583241428	/nfs/dbraw/zinc/24/14/28/583241428.db2.gz	GKSIVGDRXMQPHU-AEJSXWLSSA-N	0	0	193.246	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC1CCC1	854774165	583241434	/nfs/dbraw/zinc/24/14/34/583241434.db2.gz	UPNPCKOKKXXMTP-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)C1CC1	854776264	583241437	/nfs/dbraw/zinc/24/14/37/583241437.db2.gz	CSHJUELLDVPQOT-SECBINFHSA-N	0	0	195.262	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C/C	854774336	583241438	/nfs/dbraw/zinc/24/14/38/583241438.db2.gz	YYSOFTCBSGPCSV-IPWDFOCMSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1CC12CCC2	854773909	583241448	/nfs/dbraw/zinc/24/14/48/583241448.db2.gz	OCTOIJQKHMVDBC-RKDXNWHRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](F)C(C)C	854774845	583241449	/nfs/dbraw/zinc/24/14/49/583241449.db2.gz	WQURBSNOFSPUNC-JGVFFNPUSA-N	0	0	187.214	0.091	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@](C)(C=C)CC	854774551	583241461	/nfs/dbraw/zinc/24/14/61/583241461.db2.gz	PTXPZXWJNWWKBS-GXSJLCMTSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(\C)CC	854777912	583241478	/nfs/dbraw/zinc/24/14/78/583241478.db2.gz	NGAQLALSEJEHQO-ORZBULNSSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C(/C)CC	854773492	583241480	/nfs/dbraw/zinc/24/14/80/583241480.db2.gz	JKTFVKDEXSYDCW-QROTZFDESA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1CC12CCC2	854773905	583241483	/nfs/dbraw/zinc/24/14/83/583241483.db2.gz	OCTOIJQKHMVDBC-BDAKNGLRSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CCC(C)(C)C(=O)N[C@H](C#C)CO	854775045	583241484	/nfs/dbraw/zinc/24/14/84/583241484.db2.gz	ZRPYMELVEMMQGR-SECBINFHSA-N	0	0	193.246	0.146	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCC=C	854773643	583241487	/nfs/dbraw/zinc/24/14/87/583241487.db2.gz	LGXPINIIIOWEJX-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC(F)F	854776076	583241491	/nfs/dbraw/zinc/24/14/91/583241491.db2.gz	ZJTQNCDRGJACSC-ZCFIWIBFSA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(F)=C1CCC1	854777531	583241494	/nfs/dbraw/zinc/24/14/94/583241494.db2.gz	FPKCHZJHXZOIJX-QMMMGPOBSA-N	0	0	197.209	0.504	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(CC)CCC1	854774029	583241496	/nfs/dbraw/zinc/24/14/96/583241496.db2.gz	QRXBEBOOQBHCAP-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C(/C)CC	854773486	583241517	/nfs/dbraw/zinc/24/15/17/583241517.db2.gz	JKTFVKDEXSYDCW-HSTULFTRSA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C(C)C	854773522	583241535	/nfs/dbraw/zinc/24/15/35/583241535.db2.gz	JWASHHKHBVWDPA-OPRDCNLKSA-N	0	0	195.262	0.389	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)(C)C#N	854775603	583241538	/nfs/dbraw/zinc/24/15/38/583241538.db2.gz	OKGZGUHQLAHJAW-MRVPVSSYSA-N	0	0	194.234	0.037	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(CC)CC	854774358	583241543	/nfs/dbraw/zinc/24/15/43/583241543.db2.gz	ZFXZWFKKPFUUNQ-JTQLQIEISA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@](C)(C=C)CC	854774554	583241568	/nfs/dbraw/zinc/24/15/68/583241568.db2.gz	PTXPZXWJNWWKBS-ONGXEEELSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(=C/C)CC	854776014	583241572	/nfs/dbraw/zinc/24/15/72/583241572.db2.gz	YFXUUNXLVAFGNB-VGANXODHSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC[C@H](C)CC	854776632	583241574	/nfs/dbraw/zinc/24/15/74/583241574.db2.gz	KUQQJCKSQCFOIB-NXEZZACHSA-N	0	0	197.278	0.923	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)CC=C	854776459	583241583	/nfs/dbraw/zinc/24/15/83/583241583.db2.gz	HGAICNRVLMYTPG-SECBINFHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)C(C)C	854774414	583241588	/nfs/dbraw/zinc/24/15/88/583241588.db2.gz	NQIPMYHFXUYDMC-VIFPVBQESA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C#CC(C)(C)C	854777519	583241592	/nfs/dbraw/zinc/24/15/92/583241592.db2.gz	FEOVGYCEHQEDGP-VIFPVBQESA-N	0	0	193.246	0.146	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(/C)CC	854777911	583241596	/nfs/dbraw/zinc/24/15/96/583241596.db2.gz	NGAQLALSEJEHQO-JGAIRUGNSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)C=C	854776303	583241598	/nfs/dbraw/zinc/24/15/98/583241598.db2.gz	DLVAXPMGJKLPQR-QMMMGPOBSA-N	0	0	181.235	0.309	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C(C)C	854773519	583241605	/nfs/dbraw/zinc/24/16/05/583241605.db2.gz	JWASHHKHBVWDPA-BBBLOLIVSA-N	0	0	195.262	0.389	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)C(C)C	854774413	583241609	/nfs/dbraw/zinc/24/16/09/583241609.db2.gz	NQIPMYHFXUYDMC-SECBINFHSA-N	0	0	197.278	0.779	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@@H](O)C=C)C1	855048335	583245085	/nfs/dbraw/zinc/24/50/85/583245085.db2.gz	UHAVIWDKNYJYQE-UWVGGRQHSA-N	0	0	193.246	0.405	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CC2(CC2)C1	854778636	583241887	/nfs/dbraw/zinc/24/18/87/583241887.db2.gz	YZSSPWIINVJFPN-SECBINFHSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)C(=C)C	854778565	583241905	/nfs/dbraw/zinc/24/19/05/583241905.db2.gz	YNOGGFNFKQQBAP-SECBINFHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CC2(CC2)C1	854778637	583241926	/nfs/dbraw/zinc/24/19/26/583241926.db2.gz	YZSSPWIINVJFPN-VIFPVBQESA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)C(=C)C	854778567	583241944	/nfs/dbraw/zinc/24/19/44/583241944.db2.gz	YNOGGFNFKQQBAP-VIFPVBQESA-N	0	0	195.262	0.699	10	30		ACEERN
C/C=C/C=C/C(=O)N[C@@H](C#N)CO	854872744	583242128	/nfs/dbraw/zinc/24/21/28/583242128.db2.gz	OIKQKLQIOSXGJQ-YURWMZSRSA-N	0	0	180.207	0.119	10	30		ACEERN
C=CCONC(=O)[C@H](C)CC#N	854852465	583242200	/nfs/dbraw/zinc/24/22/00/583242200.db2.gz	OKZKLWXZNUQJBU-SSDOTTSWSA-N	0	0	168.196	0.770	10	30		ACEERN
CC/C(C)=C(/C)C(=O)N[C@@H](C#N)CO	854870956	583242254	/nfs/dbraw/zinc/24/22/54/583242254.db2.gz	OFOXDADWXIQVGO-FUOZMLNRSA-N	0	0	196.250	0.733	10	30		ACEERN
O=C(C#CC1CC1)N1CCC12COC2	854841342	583242293	/nfs/dbraw/zinc/24/22/93/583242293.db2.gz	ZPVWZCFFEPNBRI-UHFFFAOYSA-N	0	0	191.230	0.401	10	30		ACEERN
C=CCONC(=O)[C@@H]1[C@H]2COC[C@H]21	854852584	583242338	/nfs/dbraw/zinc/24/23/38/583242338.db2.gz	QHTUCXFZOLRZIR-JIGDXULJSA-N	0	0	183.207	0.113	10	30		ACEERN
C/C=C/C=C\C(=O)N[C@@H](C#N)CO	854872742	583242446	/nfs/dbraw/zinc/24/24/46/583242446.db2.gz	OIKQKLQIOSXGJQ-NYMSKSTHSA-N	0	0	180.207	0.119	10	30		ACEERN
CC/C(C)=C(\C)C(=O)N[C@@H](C#N)CO	854870955	583242579	/nfs/dbraw/zinc/24/25/79/583242579.db2.gz	OFOXDADWXIQVGO-FLOXNTQESA-N	0	0	196.250	0.733	10	30		ACEERN
CC(C)C#CC(=O)N1CC(C)(CO)C1	854828626	583242599	/nfs/dbraw/zinc/24/25/99/583242599.db2.gz	NZBQGKUQWUOEFB-UHFFFAOYSA-N	0	0	195.262	0.487	10	30		ACEERN
CC(C)(C)C#CC(=O)N1CCOC1	854807616	583242645	/nfs/dbraw/zinc/24/26/45/583242645.db2.gz	ADYNOIHIYWLBFL-UHFFFAOYSA-N	0	0	181.235	0.852	10	30		ACEERN
C/C=C/C=C\C(=O)N[C@H](C#N)CO	854872743	583242700	/nfs/dbraw/zinc/24/27/00/583242700.db2.gz	OIKQKLQIOSXGJQ-YJVJKBGNSA-N	0	0	180.207	0.119	10	30		ACEERN
CC#CC(=O)N1CCC12COC2	854838874	583242743	/nfs/dbraw/zinc/24/27/43/583242743.db2.gz	VWPWFHDINXJNIZ-UHFFFAOYSA-N	0	0	165.192	0.011	10	30		ACEERN
CC/C(C)=C(\C)C(=O)N[C@H](C#N)CO	854870954	583242752	/nfs/dbraw/zinc/24/27/52/583242752.db2.gz	OFOXDADWXIQVGO-FCZSHJHJSA-N	0	0	196.250	0.733	10	30		ACEERN
C=CCONC(=O)[C@@H](C)CC#N	854852466	583242755	/nfs/dbraw/zinc/24/27/55/583242755.db2.gz	OKZKLWXZNUQJBU-ZETCQYMHSA-N	0	0	168.196	0.770	10	30		ACEERN
C#CCCCC(=O)N1CCC12COC2	854838271	583242789	/nfs/dbraw/zinc/24/27/89/583242789.db2.gz	HFZOXGCDLMTIBP-UHFFFAOYSA-N	0	0	193.246	0.791	10	30		ACEERN
CC1(C)CC(C(=O)N[C@@H](C#N)CO)C1	854871535	583242794	/nfs/dbraw/zinc/24/27/94/583242794.db2.gz	YONFVWSZQKLMIY-QMMMGPOBSA-N	0	0	196.250	0.423	10	30		ACEERN
C/C=C/C=C/C(=O)N[C@H](C#N)CO	854872741	583242807	/nfs/dbraw/zinc/24/28/07/583242807.db2.gz	OIKQKLQIOSXGJQ-BTFIKXILSA-N	0	0	180.207	0.119	10	30		ACEERN
O=C(C#CC1CC1)N1CCOC1	854808313	583242877	/nfs/dbraw/zinc/24/28/77/583242877.db2.gz	WWCCZVSTLIQUJB-UHFFFAOYSA-N	0	0	165.192	0.216	10	30		ACEERN
CC(C)C#CC(=O)N1CCOC1	854807747	583242897	/nfs/dbraw/zinc/24/28/97/583242897.db2.gz	GFLJFEABFFKFKJ-UHFFFAOYSA-N	0	0	167.208	0.462	10	30		ACEERN
CC(C)C#CC(=O)N1CCC12COC2	854840603	583242919	/nfs/dbraw/zinc/24/29/19/583242919.db2.gz	SUDRNQMZVMGDAR-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
CC(C)(C)/C=C\C(=O)N[C@H](C#N)CO	854872951	583243128	/nfs/dbraw/zinc/24/31/28/583243128.db2.gz	QPILYEMWLHEUDQ-PULIVWKDSA-N	0	0	196.250	0.589	10	30		ACEERN
CC(C)=C(C)C(=O)N[C@@H](C#N)CO	854870517	583243151	/nfs/dbraw/zinc/24/31/51/583243151.db2.gz	IEGKUCWBXIAQEZ-QMMMGPOBSA-N	0	0	182.223	0.343	10	30		ACEERN
CCC(F)(F)C(=O)N[C@@H](C#N)CO	854870030	583243157	/nfs/dbraw/zinc/24/31/57/583243157.db2.gz	AENVTSBGCVVUBJ-YFKPBYRVSA-N	0	0	192.165	0.032	10	30		ACEERN
CCC/C(C)=C/C(=O)N[C@H](C#N)CO	854872977	583243168	/nfs/dbraw/zinc/24/31/68/583243168.db2.gz	QZQJFKJCZJIGCH-WHXYTISESA-N	0	0	196.250	0.733	10	30		ACEERN
CC/C(C)=C/C(=O)N[C@H](C#N)CO	854869027	583243198	/nfs/dbraw/zinc/24/31/98/583243198.db2.gz	WHADJELAJJKPBV-RXLGXGPVSA-N	0	0	182.223	0.343	10	30		ACEERN
C/C=C(\CC)C(=O)N[C@H](C#N)CO	854870058	583243203	/nfs/dbraw/zinc/24/32/03/583243203.db2.gz	AQNWQRREXASETA-HOOMWESVSA-N	0	0	182.223	0.343	10	30		ACEERN
C/C=C(/CC)C(=O)N[C@@H](C#N)CO	854870060	583243252	/nfs/dbraw/zinc/24/32/52/583243252.db2.gz	AQNWQRREXASETA-PFPYCLJUSA-N	0	0	182.223	0.343	10	30		ACEERN
CC(C(=O)N[C@@H](C#N)CO)=C1CCC1	854868566	583243272	/nfs/dbraw/zinc/24/32/72/583243272.db2.gz	QHAJSTVDUGQBLS-VIFPVBQESA-N	0	0	194.234	0.487	10	30		ACEERN
O=C(C#CC1CC1)NCc1cocn1	854905372	583243278	/nfs/dbraw/zinc/24/32/78/583243278.db2.gz	PPNYLVVPMIHVPB-UHFFFAOYSA-N	0	0	190.202	0.704	10	30		ACEERN
CC(C)(C)/C=C/C(=O)N[C@H](C#N)CO	854872952	583243296	/nfs/dbraw/zinc/24/32/96/583243296.db2.gz	QPILYEMWLHEUDQ-WTSVBCDHSA-N	0	0	196.250	0.589	10	30		ACEERN
CC/C=C(\C)C(=O)N[C@@H](C#N)CO	854872450	583243323	/nfs/dbraw/zinc/24/33/23/583243323.db2.gz	KWCYNXNXHNTROQ-IPWDFOCMSA-N	0	0	182.223	0.343	10	30		ACEERN
C[C@@H](CC(=O)N[C@H](C#N)CO)C1CC1	854873267	583243349	/nfs/dbraw/zinc/24/33/49/583243349.db2.gz	UEICJXYZSPDEPS-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
CC1(C)C[C@H]1C(=O)N[C@@H](C#N)CO	854871564	583243353	/nfs/dbraw/zinc/24/33/53/583243353.db2.gz	ZICKUTUVMHLHMA-BQBZGAKWSA-N	0	0	182.223	0.033	10	30		ACEERN
CCC/C=C\C(=O)N[C@H](C#N)CO	854871479	583243361	/nfs/dbraw/zinc/24/33/61/583243361.db2.gz	XUUFQUPTBLQIJC-PULIVWKDSA-N	0	0	182.223	0.343	10	30		ACEERN
CC/C(C)=C\C(=O)N[C@H](C#N)CO	854869026	583243380	/nfs/dbraw/zinc/24/33/80/583243380.db2.gz	WHADJELAJJKPBV-RBMBQVQZSA-N	0	0	182.223	0.343	10	30		ACEERN
CC/C(C)=C\C(=O)N[C@@H](C#N)CO	854869025	583243407	/nfs/dbraw/zinc/24/34/07/583243407.db2.gz	WHADJELAJJKPBV-NZGHECTNSA-N	0	0	182.223	0.343	10	30		ACEERN
CCCCCCC(=O)N[C@H](C#N)CO	854872344	583243413	/nfs/dbraw/zinc/24/34/13/583243413.db2.gz	IGLPHCAJYBLREI-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C/C=C(/CC)C(=O)N[C@H](C#N)CO	854870059	583243414	/nfs/dbraw/zinc/24/34/14/583243414.db2.gz	AQNWQRREXASETA-LSFDQVSLSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CC(=O)Nc1cc(C2CC2)[nH]n1	854952316	583243418	/nfs/dbraw/zinc/24/34/18/583243418.db2.gz	FCIOCDPBJGEYOK-UHFFFAOYSA-N	0	0	175.191	0.859	10	30		ACEERN
C/C(=C\C(=O)N[C@@H](C#N)CO)C1CC1	854873347	583243422	/nfs/dbraw/zinc/24/34/22/583243422.db2.gz	WIXYSFLAPLVYHC-IYNCYZAOSA-N	0	0	194.234	0.343	10	30		ACEERN
CC/C=C(/C)C(=O)N[C@@H](C#N)CO	854872451	583243430	/nfs/dbraw/zinc/24/34/30/583243430.db2.gz	KWCYNXNXHNTROQ-NZGHECTNSA-N	0	0	182.223	0.343	10	30		ACEERN
C=C(CO)C(=O)Nc1cc(CC)[nH]n1	854956071	583243462	/nfs/dbraw/zinc/24/34/62/583243462.db2.gz	DKGLKSYHKJDCHN-UHFFFAOYSA-N	0	0	195.222	0.459	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C=C1CCCC1	854873345	583243463	/nfs/dbraw/zinc/24/34/63/583243463.db2.gz	WIHNWCCDNJRXGT-VIFPVBQESA-N	0	0	194.234	0.487	10	30		ACEERN
C#CCCCCC(=O)N[C@@H](C#N)CO	854870763	583243478	/nfs/dbraw/zinc/24/34/78/583243478.db2.gz	KJKFHECVPOAXCM-VIFPVBQESA-N	0	0	194.234	0.181	10	30		ACEERN
CC(C)(C)/C=C/C(=O)N[C@@H](C#N)CO	854872953	583243481	/nfs/dbraw/zinc/24/34/81/583243481.db2.gz	QPILYEMWLHEUDQ-ZJELKQJVSA-N	0	0	196.250	0.589	10	30		ACEERN
N#C[C@H](CO)NC(=O)C=C1CCCC1	854873344	583243483	/nfs/dbraw/zinc/24/34/83/583243483.db2.gz	WIHNWCCDNJRXGT-SECBINFHSA-N	0	0	194.234	0.487	10	30		ACEERN
CCC(F)(F)C(=O)N[C@H](C#N)CO	854870029	583243490	/nfs/dbraw/zinc/24/34/90/583243490.db2.gz	AENVTSBGCVVUBJ-RXMQYKEDSA-N	0	0	192.165	0.032	10	30		ACEERN
CCC/C=C\C(=O)N[C@@H](C#N)CO	854871478	583243504	/nfs/dbraw/zinc/24/35/04/583243504.db2.gz	XUUFQUPTBLQIJC-LGYSABEFSA-N	0	0	182.223	0.343	10	30		ACEERN
CC1(C)CC(C(=O)N[C@H](C#N)CO)C1	854871534	583243511	/nfs/dbraw/zinc/24/35/11/583243511.db2.gz	YONFVWSZQKLMIY-MRVPVSSYSA-N	0	0	196.250	0.423	10	30		ACEERN
CCC/C(C)=C/C(=O)N[C@@H](C#N)CO	854872975	583243514	/nfs/dbraw/zinc/24/35/14/583243514.db2.gz	QZQJFKJCZJIGCH-QRJSTWQJSA-N	0	0	196.250	0.733	10	30		ACEERN
C[C@@H](CC(=O)N[C@@H](C#N)CO)C1CC1	854873266	583243519	/nfs/dbraw/zinc/24/35/19/583243519.db2.gz	UEICJXYZSPDEPS-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCCCCC(=O)N[C@H](C#N)CO	854870762	583243520	/nfs/dbraw/zinc/24/35/20/583243520.db2.gz	KJKFHECVPOAXCM-SECBINFHSA-N	0	0	194.234	0.181	10	30		ACEERN
CCC/C(C)=C\C(=O)N[C@H](C#N)CO	854872974	583243540	/nfs/dbraw/zinc/24/35/40/583243540.db2.gz	QZQJFKJCZJIGCH-BZJXQOFCSA-N	0	0	196.250	0.733	10	30		ACEERN
CCCCCCC(=O)N[C@@H](C#N)CO	854872345	583243571	/nfs/dbraw/zinc/24/35/71/583243571.db2.gz	IGLPHCAJYBLREI-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C(F)=C1CCC1	854867596	583243581	/nfs/dbraw/zinc/24/35/81/583243581.db2.gz	FDGOMNMUEKGOJK-ZETCQYMHSA-N	0	0	198.197	0.395	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CCCF	854918106	583243595	/nfs/dbraw/zinc/24/35/95/583243595.db2.gz	XTQXBHRRVFSDQS-SECBINFHSA-N	0	0	199.225	0.597	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CCCF	854918107	583243612	/nfs/dbraw/zinc/24/36/12/583243612.db2.gz	XTQXBHRRVFSDQS-VIFPVBQESA-N	0	0	199.225	0.597	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C=C1CCC1	854870803	583243616	/nfs/dbraw/zinc/24/36/16/583243616.db2.gz	LFBGSNLRLCVCDQ-QMMMGPOBSA-N	0	0	180.207	0.097	10	30		ACEERN
CCC/C(C)=C\C(=O)N[C@@H](C#N)CO	854872976	583243622	/nfs/dbraw/zinc/24/36/22/583243622.db2.gz	QZQJFKJCZJIGCH-RDOCRHDPSA-N	0	0	196.250	0.733	10	30		ACEERN
CC/C=C(\C)C(=O)N[C@H](C#N)CO	854872453	583243645	/nfs/dbraw/zinc/24/36/45/583243645.db2.gz	KWCYNXNXHNTROQ-RXLGXGPVSA-N	0	0	182.223	0.343	10	30		ACEERN
C[C@H](CC(=O)N[C@@H](C#N)CO)C1CC1	854873265	583243655	/nfs/dbraw/zinc/24/36/55/583243655.db2.gz	UEICJXYZSPDEPS-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
CC(C(=O)N[C@H](C#N)CO)=C1CCC1	854868565	583243674	/nfs/dbraw/zinc/24/36/74/583243674.db2.gz	QHAJSTVDUGQBLS-SECBINFHSA-N	0	0	194.234	0.487	10	30		ACEERN
CC(C)(C)/C=C\C(=O)N[C@@H](C#N)CO	854872950	583243703	/nfs/dbraw/zinc/24/37/03/583243703.db2.gz	QPILYEMWLHEUDQ-LGYSABEFSA-N	0	0	196.250	0.589	10	30		ACEERN
CCC(=CC(=O)N[C@@H](C#N)CO)CC	854871287	583243715	/nfs/dbraw/zinc/24/37/15/583243715.db2.gz	UBTDTHVISTZUJU-VIFPVBQESA-N	0	0	196.250	0.733	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H]1CC[C@H]1O	854986260	583243744	/nfs/dbraw/zinc/24/37/44/583243744.db2.gz	LLUVPYGBCUDCHZ-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C/C=C(\CC)C(=O)N[C@@H](C#N)CO	854870057	583243750	/nfs/dbraw/zinc/24/37/50/583243750.db2.gz	AQNWQRREXASETA-DKCNVOGISA-N	0	0	182.223	0.343	10	30		ACEERN
N#C[C@H](CO)NC(=O)C(F)=C1CCC1	854867595	583243766	/nfs/dbraw/zinc/24/37/66/583243766.db2.gz	FDGOMNMUEKGOJK-SSDOTTSWSA-N	0	0	198.197	0.395	10	30		ACEERN
CCC/C=C/C(=O)N[C@@H](C#N)CO	854871481	583243772	/nfs/dbraw/zinc/24/37/72/583243772.db2.gz	XUUFQUPTBLQIJC-ZJELKQJVSA-N	0	0	182.223	0.343	10	30		ACEERN
CC(C)=C(C)C(=O)N[C@H](C#N)CO	854870516	583243789	/nfs/dbraw/zinc/24/37/89/583243789.db2.gz	IEGKUCWBXIAQEZ-MRVPVSSYSA-N	0	0	182.223	0.343	10	30		ACEERN
CC(C)C#CC(=O)N[C@H]1C[C@@](C)(O)C1	854953291	583243808	/nfs/dbraw/zinc/24/38/08/583243808.db2.gz	BOPWAHSQUDYUGI-JGZJWPJOSA-N	0	0	195.262	0.675	10	30		ACEERN
CC#CC(=O)NCC1CSC1	854871612	583243822	/nfs/dbraw/zinc/24/38/22/583243822.db2.gz	AGMOKQLPYRTVLG-UHFFFAOYSA-N	0	0	169.249	0.489	10	30		ACEERN
O=C(C#CC1CC1)NCC1CSC1	854873604	583243833	/nfs/dbraw/zinc/24/38/33/583243833.db2.gz	AYTDTGJKQVWDFT-UHFFFAOYSA-N	0	0	195.287	0.879	10	30		ACEERN
C/C(=C/C(=O)N[C@@H](C#N)CO)C1CC1	854873349	583243864	/nfs/dbraw/zinc/24/38/64/583243864.db2.gz	WIXYSFLAPLVYHC-WYDVEAGSSA-N	0	0	194.234	0.343	10	30		ACEERN
CCC(=CC(=O)N[C@H](C#N)CO)CC	854871286	583243874	/nfs/dbraw/zinc/24/38/74/583243874.db2.gz	UBTDTHVISTZUJU-SECBINFHSA-N	0	0	196.250	0.733	10	30		ACEERN
N#C[C@H](CO)NC(=O)C=C1CCC1	854870802	583243913	/nfs/dbraw/zinc/24/39/13/583243913.db2.gz	LFBGSNLRLCVCDQ-MRVPVSSYSA-N	0	0	180.207	0.097	10	30		ACEERN
C[C@H](CC(=O)N[C@H](C#N)CO)C1CC1	854873268	583243931	/nfs/dbraw/zinc/24/39/31/583243931.db2.gz	UEICJXYZSPDEPS-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
C#CCC(C)(C)C(=O)N[C@H](C#N)CO	854870077	583243956	/nfs/dbraw/zinc/24/39/56/583243956.db2.gz	AUTZJYBVWVDSLX-MRVPVSSYSA-N	0	0	194.234	0.037	10	30		ACEERN
CC/C=C(/C)C(=O)N[C@H](C#N)CO	854872452	583243970	/nfs/dbraw/zinc/24/39/70/583243970.db2.gz	KWCYNXNXHNTROQ-RBMBQVQZSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CCC(C)(C)C(=O)N[C@@H](C#N)CO	854870078	583243989	/nfs/dbraw/zinc/24/39/89/583243989.db2.gz	AUTZJYBVWVDSLX-QMMMGPOBSA-N	0	0	194.234	0.037	10	30		ACEERN
CCC/C=C/C(=O)N[C@H](C#N)CO	854871480	583243992	/nfs/dbraw/zinc/24/39/92/583243992.db2.gz	XUUFQUPTBLQIJC-WTSVBCDHSA-N	0	0	182.223	0.343	10	30		ACEERN
CC/C(C)=C/C(=O)N[C@@H](C#N)CO	854869024	583244009	/nfs/dbraw/zinc/24/40/09/583244009.db2.gz	WHADJELAJJKPBV-IPWDFOCMSA-N	0	0	182.223	0.343	10	30		ACEERN
CON=CC(=O)NCC1CSC1	854873024	583244014	/nfs/dbraw/zinc/24/40/14/583244014.db2.gz	YBCXHTXWIZRHGH-UHFFFAOYSA-N	0	0	188.252	0.098	10	30		ACEERN
C/C(=C\C(=O)N[C@H](C#N)CO)C1CC1	854873346	583244025	/nfs/dbraw/zinc/24/40/25/583244025.db2.gz	WIXYSFLAPLVYHC-ILFKPUCNSA-N	0	0	194.234	0.343	10	30		ACEERN
CC1(C)C[C@H]1C(=O)N[C@H](C#N)CO	854871565	583244043	/nfs/dbraw/zinc/24/40/43/583244043.db2.gz	ZICKUTUVMHLHMA-RQJHMYQMSA-N	0	0	182.223	0.033	10	30		ACEERN
C/C(=C/C(=O)N[C@H](C#N)CO)C1CC1	854873348	583244053	/nfs/dbraw/zinc/24/40/53/583244053.db2.gz	WIXYSFLAPLVYHC-WQAKUFEDSA-N	0	0	194.234	0.343	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@H]1CC[C@H]1O	854986259	583244457	/nfs/dbraw/zinc/24/44/57/583244457.db2.gz	LLUVPYGBCUDCHZ-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C=C[C@H](C)ONC(=O)[C@@H]1[C@H]2COC[C@H]21	855026753	583244515	/nfs/dbraw/zinc/24/45/15/583244515.db2.gz	OIODILZMYKNGEX-RBXMUDONSA-N	0	0	197.234	0.501	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@H](O)C=C)C1	855048334	583244603	/nfs/dbraw/zinc/24/46/03/583244603.db2.gz	UHAVIWDKNYJYQE-NXEZZACHSA-N	0	0	193.246	0.405	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@H](O)C=C)C1	855048336	583244924	/nfs/dbraw/zinc/24/49/24/583244924.db2.gz	UHAVIWDKNYJYQE-VHSXEESVSA-N	0	0	193.246	0.405	10	30		ACEERN
C=C(C)CONC(=O)[C@@H]1[C@H]2COC[C@H]21	855026897	583245015	/nfs/dbraw/zinc/24/50/15/583245015.db2.gz	SCGYMISOJANZQL-BRPSZJMVSA-N	0	0	197.234	0.503	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@@H](O)C=C)C1	855048337	583245218	/nfs/dbraw/zinc/24/52/18/583245218.db2.gz	UHAVIWDKNYJYQE-ZJUUUORDSA-N	0	0	193.246	0.405	10	30		ACEERN
CC#CC(=O)Nc1c(C)cnn1C	855249947	583245587	/nfs/dbraw/zinc/24/55/87/583245587.db2.gz	FVHLXDVGEBKOJJ-UHFFFAOYSA-N	0	0	177.207	0.690	10	30		ACEERN
O=C(C#CC1CC1)NC[C@@H]1CCCO1	855297704	583245610	/nfs/dbraw/zinc/24/56/10/583245610.db2.gz	ZPUQKWDSDNBHRV-JTQLQIEISA-N	0	0	193.246	0.695	10	30		ACEERN
CC#CC(=O)N[C@H]1COC(C)(C)C1	855171398	583245686	/nfs/dbraw/zinc/24/56/86/583245686.db2.gz	HDHDVSNMQFDACX-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CCCCC(=O)N[C@H]1CCNC1=O	855144228	583245744	/nfs/dbraw/zinc/24/57/44/583245744.db2.gz	PWFHOGBAUXKBFR-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
CON=CC(=O)Nc1c(C)cnn1C	855250003	583245871	/nfs/dbraw/zinc/24/58/71/583245871.db2.gz	GRMCJMPMMKQMTE-UHFFFAOYSA-N	0	0	196.210	0.299	10	30		ACEERN
CC#CC(=O)NCC[C@@H](COC)OC	855222120	583245906	/nfs/dbraw/zinc/24/59/06/583245906.db2.gz	NROKVLADFOSVMU-VIFPVBQESA-N	0	0	199.250	0.177	10	30		ACEERN
C#CC(=O)NC1(COC)CCCC1	855216615	583245919	/nfs/dbraw/zinc/24/59/19/583245919.db2.gz	GCNSDKCWSPIMLG-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
CC#CC(=O)NCCC1CC(OC)C1	855169402	583245995	/nfs/dbraw/zinc/24/59/95/583245995.db2.gz	TXWFTYBVEPNEFK-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)Nc1nnc(C2CC2)n1C	855253019	583246199	/nfs/dbraw/zinc/24/61/99/583246199.db2.gz	WVIOXVSAVBEMKS-UHFFFAOYSA-N	0	0	190.206	0.264	10	30		ACEERN
C#CC(=O)NCCC1CC(OC)C1	855168538	583246239	/nfs/dbraw/zinc/24/62/39/583246239.db2.gz	LTHVZPVTHOXFDF-UHFFFAOYSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CC(=O)NCC[C@H](COC)OC	855222119	583246336	/nfs/dbraw/zinc/24/63/36/583246336.db2.gz	NROKVLADFOSVMU-SECBINFHSA-N	0	0	199.250	0.177	10	30		ACEERN
C#CC(=O)N[C@H](CC)COCC1CC1	855281607	583246415	/nfs/dbraw/zinc/24/64/15/583246415.db2.gz	PLVOMMSXFVOIFJ-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1COC(C)(C)C1	855171372	583246433	/nfs/dbraw/zinc/24/64/33/583246433.db2.gz	GWKGAIGAPONXIR-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1COC(C)(C)C1	855171373	583246455	/nfs/dbraw/zinc/24/64/55/583246455.db2.gz	GWKGAIGAPONXIR-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CC(=O)N[C@@H](CC)COCC1CC1	855281606	583246484	/nfs/dbraw/zinc/24/64/84/583246484.db2.gz	PLVOMMSXFVOIFJ-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CC(=O)N[C@@H]1COC(C)(C)C1	855171400	583246525	/nfs/dbraw/zinc/24/65/25/583246525.db2.gz	HDHDVSNMQFDACX-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CCCNC(=O)/C=C/COC	855382690	583246870	/nfs/dbraw/zinc/24/68/70/583246870.db2.gz	DJIIYKICRDHDAF-AATRIKPKSA-N	0	0	169.224	0.881	10	30		ACEERN
C=CCCNC(=O)C=NOC	855382621	583247014	/nfs/dbraw/zinc/24/70/14/583247014.db2.gz	AUDWILMKYYAJSS-UHFFFAOYSA-N	0	0	156.185	0.311	10	30		ACEERN
C=CCCNC(=O)/C=C\COC	855382691	583247187	/nfs/dbraw/zinc/24/71/87/583247187.db2.gz	DJIIYKICRDHDAF-WAYWQWQTSA-N	0	0	169.224	0.881	10	30		ACEERN
O=C(C#CC1CC1)NC[C@H]1CCCO1	855387253	583247324	/nfs/dbraw/zinc/24/73/24/583247324.db2.gz	ZPUQKWDSDNBHRV-SNVBAGLBSA-N	0	0	193.246	0.695	10	30		ACEERN
C=CCCNC(=O)c1cnn(CC)n1	855382670	583247388	/nfs/dbraw/zinc/24/73/88/583247388.db2.gz	CRJBWVLQOGGGFP-UHFFFAOYSA-N	0	0	194.238	0.604	10	30		ACEERN
C#CC(=O)NCCc1cnccc1C	855391764	583248143	/nfs/dbraw/zinc/24/81/43/583248143.db2.gz	FJBHDFJVHDOEBQ-UHFFFAOYSA-N	0	0	188.230	0.682	10	30		ACEERN
C#CC(=O)N1C[C@@]2(C)COC[C@@]2(C)C1	855541351	583252196	/nfs/dbraw/zinc/25/21/96/583252196.db2.gz	PIUOKVBBRLGMOT-PHIMTYICSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@@H]1C#N	855558612	583252202	/nfs/dbraw/zinc/25/22/02/583252202.db2.gz	VELKMUHFYZCBFN-BDAKNGLRSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@H]1C#N	855558614	583252220	/nfs/dbraw/zinc/25/22/20/583252220.db2.gz	VELKMUHFYZCBFN-IUCAKERBSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@@H]1C#N	855558615	583252231	/nfs/dbraw/zinc/25/22/31/583252231.db2.gz	VELKMUHFYZCBFN-RKDXNWHRSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H](OCC)C1	855525110	583252243	/nfs/dbraw/zinc/25/22/43/583252243.db2.gz	JXDBZPZDQWZEDB-ZKCHVHJHSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@H]1C#N	855558613	583252267	/nfs/dbraw/zinc/25/22/67/583252267.db2.gz	VELKMUHFYZCBFN-DTWKUNHWSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](O)C12CCC2	855922960	583252519	/nfs/dbraw/zinc/25/25/19/583252519.db2.gz	FVEPCWLKQFLONR-HTQZYQBOSA-N	0	0	179.219	0.039	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](O)C12CCC2	855922965	583252527	/nfs/dbraw/zinc/25/25/27/583252527.db2.gz	FVEPCWLKQFLONR-SFYZADRCSA-N	0	0	179.219	0.039	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2COC[C@@]2(C)C1	855835403	583252543	/nfs/dbraw/zinc/25/25/43/583252543.db2.gz	KIJOXBUKMGGURL-MWLCHTKSSA-N	0	0	193.246	0.505	10	30		ACEERN
C=CCCONC(=O)C1CC(C)(O)C1	856027495	583252626	/nfs/dbraw/zinc/25/26/26/583252626.db2.gz	OOKJWNSHFNXDGI-UHFFFAOYSA-N	0	0	199.250	0.771	10	30		ACEERN
C#CC(=O)N1C[C@@H]2COC[C@@]2(C)C1	855838548	583252682	/nfs/dbraw/zinc/25/26/82/583252682.db2.gz	OWTMUGWFTXHTBH-PSASIEDQSA-N	0	0	179.219	0.115	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2COC[C@]2(C)C1	855835402	583252734	/nfs/dbraw/zinc/25/27/34/583252734.db2.gz	KIJOXBUKMGGURL-KOLCDFICSA-N	0	0	193.246	0.505	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@H](O)C12CCC2	855921282	583252905	/nfs/dbraw/zinc/25/29/05/583252905.db2.gz	UWMFSKWREUHBSB-IUCAKERBSA-N	0	0	193.246	0.429	10	30		ACEERN
C#CC(=O)N1C[C@H]2COC[C@]2(C)C1	855838551	583252920	/nfs/dbraw/zinc/25/29/20/583252920.db2.gz	OWTMUGWFTXHTBH-WPRPVWTQSA-N	0	0	179.219	0.115	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H](O)C12CCC2	855921281	583252952	/nfs/dbraw/zinc/25/29/52/583252952.db2.gz	UWMFSKWREUHBSB-DTWKUNHWSA-N	0	0	193.246	0.429	10	30		ACEERN
C#CC(=O)N1C[C@H]2COC[C@@]2(C)C1	855838550	583253048	/nfs/dbraw/zinc/25/30/48/583253048.db2.gz	OWTMUGWFTXHTBH-WCBMZHEXSA-N	0	0	179.219	0.115	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H](O)C12CCC2	855921280	583253097	/nfs/dbraw/zinc/25/30/97/583253097.db2.gz	UWMFSKWREUHBSB-BDAKNGLRSA-N	0	0	193.246	0.429	10	30		ACEERN
CC#CC(=O)N1C[C@H]2COC[C@]2(C)C1	855835404	583253099	/nfs/dbraw/zinc/25/30/99/583253099.db2.gz	KIJOXBUKMGGURL-ONGXEEELSA-N	0	0	193.246	0.505	10	30		ACEERN
C#CC(=O)N1C[C@@H]2COC[C@]2(C)C1	855838549	583253117	/nfs/dbraw/zinc/25/31/17/583253117.db2.gz	OWTMUGWFTXHTBH-SCZZXKLOSA-N	0	0	179.219	0.115	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H](O)C12CCC2	855922963	583253224	/nfs/dbraw/zinc/25/32/24/583253224.db2.gz	FVEPCWLKQFLONR-JGVFFNPUSA-N	0	0	179.219	0.039	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H](O)C12CCC2	855922968	583253226	/nfs/dbraw/zinc/25/32/26/583253226.db2.gz	FVEPCWLKQFLONR-YUMQZZPRSA-N	0	0	179.219	0.039	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H](O)C12CCC2	855921283	583253263	/nfs/dbraw/zinc/25/32/63/583253263.db2.gz	UWMFSKWREUHBSB-RKDXNWHRSA-N	0	0	193.246	0.429	10	30		ACEERN
CC#CC(=O)N1C[C@H]2COC[C@@]2(C)C1	855835401	583253265	/nfs/dbraw/zinc/25/32/65/583253265.db2.gz	KIJOXBUKMGGURL-GXSJLCMTSA-N	0	0	193.246	0.505	10	30		ACEERN
C=CCCONC(=O)[C@@H]1CC[N@@H+](C)C1	856031982	583253827	/nfs/dbraw/zinc/25/38/27/583253827.db2.gz	FZTHFKDGJJMLCN-SECBINFHSA-N	0	0	198.266	0.562	10	30		ACEERN
C=CCCONC(=O)[C@H]1CC[N@@H+](C)C1	856031983	583254115	/nfs/dbraw/zinc/25/41/15/583254115.db2.gz	FZTHFKDGJJMLCN-VIFPVBQESA-N	0	0	198.266	0.562	10	30		ACEERN
C=CCCONC(=O)[C@@H]1[C@H]2COC[C@H]21	856028703	583254144	/nfs/dbraw/zinc/25/41/44/583254144.db2.gz	ZSVLBSHOFFRKFV-BRPSZJMVSA-N	0	0	197.234	0.503	10	30		ACEERN
CCN(C(=O)/C=C/COC)[C@@H](C)C#N	856075727	583254705	/nfs/dbraw/zinc/25/47/05/583254705.db2.gz	PIPYRAKOLWUREE-CYNONHLPSA-N	0	0	196.250	0.950	10	30		ACEERN
CC[C@@H](CO)C(=O)N(CC)[C@H](C)C#N	856075834	583254712	/nfs/dbraw/zinc/25/47/12/583254712.db2.gz	QQHJHBNUCRFLOX-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
CC[C@H](CO)C(=O)N(CC)[C@H](C)C#N	856075837	583254738	/nfs/dbraw/zinc/25/47/38/583254738.db2.gz	QQHJHBNUCRFLOX-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
CCN(C(=O)/C=C\COC)[C@@H](C)C#N	856075730	583254758	/nfs/dbraw/zinc/25/47/58/583254758.db2.gz	PIPYRAKOLWUREE-UDIARPCQSA-N	0	0	196.250	0.950	10	30		ACEERN
CCN(C(=O)/C=C/COC)[C@H](C)C#N	856075732	583254797	/nfs/dbraw/zinc/25/47/97/583254797.db2.gz	PIPYRAKOLWUREE-VUHVRTRXSA-N	0	0	196.250	0.950	10	30		ACEERN
CC[C@H](CO)C(=O)N(CC)[C@@H](C)C#N	856075835	583254808	/nfs/dbraw/zinc/25/48/08/583254808.db2.gz	QQHJHBNUCRFLOX-DTWKUNHWSA-N	0	0	198.266	0.765	10	30		ACEERN
CC[C@@H](CO)C(=O)N(CC)[C@@H](C)C#N	856075836	583254857	/nfs/dbraw/zinc/25/48/57/583254857.db2.gz	QQHJHBNUCRFLOX-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
CCN(C(=O)/C=C\COC)[C@H](C)C#N	856075729	583254862	/nfs/dbraw/zinc/25/48/62/583254862.db2.gz	PIPYRAKOLWUREE-SSJHQANKSA-N	0	0	196.250	0.950	10	30		ACEERN
CON=CC(=O)N1CC[C@](C)(C#N)C1	856198494	583255147	/nfs/dbraw/zinc/25/51/47/583255147.db2.gz	USJOSRCAYARRGQ-SECBINFHSA-N	0	0	195.222	0.381	10	30		ACEERN
CC#CC(=O)N1CC[C@@H]2COC[C@@H]2C1	856146136	583255193	/nfs/dbraw/zinc/25/51/93/583255193.db2.gz	CTZGUQANQGBFEA-ZJUUUORDSA-N	0	0	193.246	0.505	10	30		ACEERN
CON=CC(=O)N1CC[C@@](C)(C#N)C1	856198495	583255227	/nfs/dbraw/zinc/25/52/27/583255227.db2.gz	USJOSRCAYARRGQ-VIFPVBQESA-N	0	0	195.222	0.381	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCOC1(C)C	856263375	583255271	/nfs/dbraw/zinc/25/52/71/583255271.db2.gz	LVGTUJATDNEIOE-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@](C)(C#N)C1	856198048	583255302	/nfs/dbraw/zinc/25/53/02/583255302.db2.gz	OFNIPORTMWUUDE-JTQLQIEISA-N	0	0	194.234	0.297	10	30		ACEERN
CC#CC(=O)N1CCC2(COC2)C1	856193567	583255489	/nfs/dbraw/zinc/25/54/89/583255489.db2.gz	IVAMGGMEAZEVIG-UHFFFAOYSA-N	0	0	179.219	0.259	10	30		ACEERN
C#CC(=O)N(C)[C@H]1C[C@@H](C(=O)OC)C1	856217277	583255520	/nfs/dbraw/zinc/25/55/20/583255520.db2.gz	XMKKNVKBFFWWFU-OCAPTIKFSA-N	0	0	195.218	0.030	10	30		ACEERN
CC#CC(=O)N1CC[C@@H]2COC[C@H]2C1	856146133	583255601	/nfs/dbraw/zinc/25/56/01/583255601.db2.gz	CTZGUQANQGBFEA-NXEZZACHSA-N	0	0	193.246	0.505	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCOC1(C)C	856263376	583255629	/nfs/dbraw/zinc/25/56/29/583255629.db2.gz	LVGTUJATDNEIOE-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@](C)(C#N)C1	856198049	583255762	/nfs/dbraw/zinc/25/57/62/583255762.db2.gz	OFNIPORTMWUUDE-SNVBAGLBSA-N	0	0	194.234	0.297	10	30		ACEERN
CC#CC(=O)N1CC[C@H]2COC[C@@H]2C1	856146134	583255900	/nfs/dbraw/zinc/25/59/00/583255900.db2.gz	CTZGUQANQGBFEA-UWVGGRQHSA-N	0	0	193.246	0.505	10	30		ACEERN
CC#CC(=O)N1CC[C@H]2COC[C@H]2C1	856146135	583255916	/nfs/dbraw/zinc/25/59/16/583255916.db2.gz	CTZGUQANQGBFEA-VHSXEESVSA-N	0	0	193.246	0.505	10	30		ACEERN
C=C[C@H](CO)NC(=O)C1(F)CC1	856276184	583256823	/nfs/dbraw/zinc/25/68/23/583256823.db2.gz	LQSIQCIBVFQDOG-ZCFIWIBFSA-N	0	0	173.187	0.152	10	30		ACEERN
C=C(CO)C(=O)NC1CC(C)(C)C1	856337144	583256907	/nfs/dbraw/zinc/25/69/07/583256907.db2.gz	HKICFUWXBSDQIW-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
CON=CC(=O)NC1CC(C)(C)C1	856336147	583256913	/nfs/dbraw/zinc/25/69/13/583256913.db2.gz	NISDTOKGFWIQLM-UHFFFAOYSA-N	0	0	184.239	0.923	10	30		ACEERN
CC#CC(=O)Nc1nn(C)cc1C	856413096	583257515	/nfs/dbraw/zinc/25/75/15/583257515.db2.gz	UTYZSXFPQKCDNH-UHFFFAOYSA-N	0	0	177.207	0.690	10	30		ACEERN
COC(=O)c1cc(C(=O)NO)c(C)o1	856846689	583258782	/nfs/dbraw/zinc/25/87/82/583258782.db2.gz	CWEOTXOKGZJTQJ-UHFFFAOYSA-N	0	0	199.162	0.494	10	30		ACEERN
C#CC(=O)N1CC2CC1(C)C2	856510497	583257963	/nfs/dbraw/zinc/25/79/63/583257963.db2.gz	WWKFNKVZJBUHTD-UHFFFAOYSA-N	0	0	149.193	0.631	10	30		ACEERN
CON=CC(=O)Nc1nn(C)cc1C	856411988	583258078	/nfs/dbraw/zinc/25/80/78/583258078.db2.gz	CSYORBYTYXMKNY-UHFFFAOYSA-N	0	0	196.210	0.299	10	30		ACEERN
O=C(NO)C1CC2(C1)CC2(F)F	856847876	583258569	/nfs/dbraw/zinc/25/85/69/583258569.db2.gz	XQKCUIAFNSGIBV-UHFFFAOYSA-N	0	0	177.150	0.927	10	30		ACEERN
C[C@@H](CC(=O)NO)[C@@H]1CCCO1	856847879	583258711	/nfs/dbraw/zinc/25/87/11/583258711.db2.gz	XTMSVUXUJBBCDO-BQBZGAKWSA-N	0	0	173.212	0.697	10	30		ACEERN
CO[C@@H](C(=O)NO)C1CCCC1	856847897	583258747	/nfs/dbraw/zinc/25/87/47/583258747.db2.gz	YCRBWASTPSFAGX-SSDOTTSWSA-N	0	0	173.212	0.697	10	30		ACEERN
CC1(C)CC[C@@H]1C(=O)NO	856846804	583258752	/nfs/dbraw/zinc/25/87/52/583258752.db2.gz	FUVLJEHTRFZSKV-RXMQYKEDSA-N	0	0	143.186	0.928	10	30		ACEERN
C[C@H](CC(=O)NO)[C@H]1CCCO1	856847881	583258901	/nfs/dbraw/zinc/25/89/01/583258901.db2.gz	XTMSVUXUJBBCDO-RNFRBKRXSA-N	0	0	173.212	0.697	10	30		ACEERN
C[C@H](CC(=O)NO)[C@@H]1CCCO1	856847882	583258997	/nfs/dbraw/zinc/25/89/97/583258997.db2.gz	XTMSVUXUJBBCDO-RQJHMYQMSA-N	0	0	173.212	0.697	10	30		ACEERN
C[C@@]1(C(=O)NO)C[C@@H]2C[C@@H]2C1	856847807	583259059	/nfs/dbraw/zinc/25/90/59/583259059.db2.gz	VNRYKJBOKMXYKP-BDINMYNLSA-N	0	0	155.197	0.928	10	30		ACEERN
C[C@@H](Cc1ccco1)C(=O)NO	856846970	583259118	/nfs/dbraw/zinc/25/91/18/583259118.db2.gz	HOXQKSGISMNYDQ-LURJTMIESA-N	0	0	169.180	0.964	10	30		ACEERN
C[C@@H](CC(=O)NO)[C@H]1CCCO1	856847880	583259162	/nfs/dbraw/zinc/25/91/62/583259162.db2.gz	XTMSVUXUJBBCDO-NKWVEPMBSA-N	0	0	173.212	0.697	10	30		ACEERN
CC1(C)CC[C@H]1C(=O)NO	856846806	583259172	/nfs/dbraw/zinc/25/91/72/583259172.db2.gz	FUVLJEHTRFZSKV-YFKPBYRVSA-N	0	0	143.186	0.928	10	30		ACEERN
CCOC1(C(=O)NO)CCC1	856847308	583259438	/nfs/dbraw/zinc/25/94/38/583259438.db2.gz	MKHPYORFEXPLQG-UHFFFAOYSA-N	0	0	159.185	0.451	10	30		ACEERN
C[C@H](Cc1ccco1)C(=O)NO	856846972	583259550	/nfs/dbraw/zinc/25/95/50/583259550.db2.gz	HOXQKSGISMNYDQ-ZCFIWIBFSA-N	0	0	169.180	0.964	10	30		ACEERN
CON=CC(=O)N1CC2CC1(C)C2	856513161	583259594	/nfs/dbraw/zinc/25/95/94/583259594.db2.gz	SIIPCKRAEVRALW-UHFFFAOYSA-N	0	0	182.223	0.630	10	30		ACEERN
C=C(CO)C(=O)N1CC2CC1(C)C2	856513662	583259705	/nfs/dbraw/zinc/25/97/05/583259705.db2.gz	WCAJQRBBJPIFGP-UHFFFAOYSA-N	0	0	181.235	0.546	10	30		ACEERN
CO[C@H](C(=O)NO)C1CCCC1	856847898	583259740	/nfs/dbraw/zinc/25/97/40/583259740.db2.gz	YCRBWASTPSFAGX-ZETCQYMHSA-N	0	0	173.212	0.697	10	30		ACEERN
C#CCN(CC#C)Cc1nccnc1C	857021491	583260046	/nfs/dbraw/zinc/26/00/46/583260046.db2.gz	VUARKMOHPDTIBO-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
COC[C@H](C#N)OC(=O)C1(OC)CC1	857066229	583260240	/nfs/dbraw/zinc/26/02/40/583260240.db2.gz	GHLBUFBEJBALNE-ZETCQYMHSA-N	0	0	199.206	0.247	10	30		ACEERN
CON=CC(=O)N1CC(CC2CC2)C1	857408550	583264895	/nfs/dbraw/zinc/26/48/95/583264895.db2.gz	KVAYWVFEHANBFW-UHFFFAOYSA-N	0	0	196.250	0.877	10	30		ACEERN
Cc1cc(C=NN2CCOCC2)on1	857206558	583260441	/nfs/dbraw/zinc/26/04/41/583260441.db2.gz	XHVPQMHKIFYHCK-UHFFFAOYSA-N	0	0	195.222	0.649	10	30		ACEERN
CNC(=S)NN=Cc1cc(C)no1	857206512	583260578	/nfs/dbraw/zinc/26/05/78/583260578.db2.gz	UDORUYJWMKJLBG-UHFFFAOYSA-N	0	0	198.251	0.411	10	30		ACEERN
COC[C@@H](C#N)OC(=O)C1(OC)CC1	857066227	583260875	/nfs/dbraw/zinc/26/08/75/583260875.db2.gz	GHLBUFBEJBALNE-SSDOTTSWSA-N	0	0	199.206	0.247	10	30		ACEERN
Cc1cc(C=NN(C)C[C@@H](C)O)on1	857209820	583261284	/nfs/dbraw/zinc/26/12/84/583261284.db2.gz	GVUDGBISTYPGGG-MRVPVSSYSA-N	0	0	197.238	0.630	10	30		ACEERN
N#CC1CCN(CN2CCC2=O)CC1	857231721	583261316	/nfs/dbraw/zinc/26/13/16/583261316.db2.gz	DNJCPARZPWUSTK-UHFFFAOYSA-N	0	0	193.250	0.412	10	30		ACEERN
C#CCNN=Cc1cc(C)no1	857209681	583261485	/nfs/dbraw/zinc/26/14/85/583261485.db2.gz	DNANZMADGAOWOQ-UHFFFAOYSA-N	0	0	163.180	0.540	10	30		ACEERN
Cc1cc(C=NN[C@@H](C)CO)on1	857208763	583261510	/nfs/dbraw/zinc/26/15/10/583261510.db2.gz	HJYXIOQCNNDFQY-ZETCQYMHSA-N	0	0	183.211	0.287	10	30		ACEERN
CCN(CCO)N=Cc1cc(C)no1	857211011	583261634	/nfs/dbraw/zinc/26/16/34/583261634.db2.gz	LEPSRMRGRNWNJM-UHFFFAOYSA-N	0	0	197.238	0.631	10	30		ACEERN
Cc1cc(C=NN(C)[C@@H](C)CO)on1	857211252	583261652	/nfs/dbraw/zinc/26/16/52/583261652.db2.gz	QYAKPYOWTZXGCV-QMMMGPOBSA-N	0	0	197.238	0.630	10	30		ACEERN
COC[C@H](C)NN=Cc1cc(C)no1	857211299	583261658	/nfs/dbraw/zinc/26/16/58/583261658.db2.gz	DWELOMKWNRADFH-QMMMGPOBSA-N	0	0	197.238	0.941	10	30		ACEERN
Cc1cc(C=NN2CCCC2=O)on1	857212001	583261695	/nfs/dbraw/zinc/26/16/95/583261695.db2.gz	PZDPJZWJGFFCOD-UHFFFAOYSA-N	0	0	193.206	0.939	10	30		ACEERN
CC[C@@H](O)CNN=Cc1cc(C)no1	857210040	583261754	/nfs/dbraw/zinc/26/17/54/583261754.db2.gz	SGADVEZQUMFCPT-MRVPVSSYSA-N	0	0	197.238	0.677	10	30		ACEERN
COCCN(C)N=Cc1cc(C)no1	857209329	583261792	/nfs/dbraw/zinc/26/17/92/583261792.db2.gz	CKYYAICVPXKNDX-UHFFFAOYSA-N	0	0	197.238	0.895	10	30		ACEERN
C#CCON=Cc1cc(C)no1	857209999	583261795	/nfs/dbraw/zinc/26/17/95/583261795.db2.gz	KKTCNOVLPSBRBQ-UHFFFAOYSA-N	0	0	164.164	0.967	10	30		ACEERN
C(=Nn1ccnn1)[C@H]1CCCOCC1	857209962	583261800	/nfs/dbraw/zinc/26/18/00/583261800.db2.gz	JRBXKDCNCWSDRJ-VIFPVBQESA-N	0	0	194.238	0.929	10	30		ACEERN
CON=Cc1cc(C)no1	857206817	583261809	/nfs/dbraw/zinc/26/18/09/583261809.db2.gz	IHZYJDBWMFDRDK-UHFFFAOYSA-N	0	0	140.142	0.963	10	30		ACEERN
Cc1cc(C=NNC[C@@H](C)O)on1	857210500	583261829	/nfs/dbraw/zinc/26/18/29/583261829.db2.gz	SZGSORCPHRDHDY-SSDOTTSWSA-N	0	0	183.211	0.287	10	30		ACEERN
Cc1cc(C=NN(C)C[C@H](C)O)on1	857209821	583261939	/nfs/dbraw/zinc/26/19/39/583261939.db2.gz	GVUDGBISTYPGGG-QMMMGPOBSA-N	0	0	197.238	0.630	10	30		ACEERN
Cc1cc(C=NN[C@H](C)CO)on1	857208762	583262045	/nfs/dbraw/zinc/26/20/45/583262045.db2.gz	HJYXIOQCNNDFQY-SSDOTTSWSA-N	0	0	183.211	0.287	10	30		ACEERN
CC[C@H](O)CNN=Cc1cc(C)no1	857210044	583262063	/nfs/dbraw/zinc/26/20/63/583262063.db2.gz	SGADVEZQUMFCPT-QMMMGPOBSA-N	0	0	197.238	0.677	10	30		ACEERN
Cc1cc(C=NNC[C@H](C)O)on1	857210501	583262080	/nfs/dbraw/zinc/26/20/80/583262080.db2.gz	SZGSORCPHRDHDY-ZETCQYMHSA-N	0	0	183.211	0.287	10	30		ACEERN
C(=Nn1ccnn1)[C@@H]1CCCOCC1	857209960	583262099	/nfs/dbraw/zinc/26/20/99/583262099.db2.gz	JRBXKDCNCWSDRJ-SECBINFHSA-N	0	0	194.238	0.929	10	30		ACEERN
COC[C@@H](C)NN=Cc1cc(C)no1	857211298	583262102	/nfs/dbraw/zinc/26/21/02/583262102.db2.gz	DWELOMKWNRADFH-MRVPVSSYSA-N	0	0	197.238	0.941	10	30		ACEERN
C[C@H](CC#N)N(C)CN1CCC1=O	857231895	583262107	/nfs/dbraw/zinc/26/21/07/583262107.db2.gz	HSDBJRFDPIUXJN-MRVPVSSYSA-N	0	0	181.239	0.410	10	30		ACEERN
Cc1cc(C=NN(C)[C@H](C)CO)on1	857211251	583262155	/nfs/dbraw/zinc/26/21/55/583262155.db2.gz	QYAKPYOWTZXGCV-MRVPVSSYSA-N	0	0	197.238	0.630	10	30		ACEERN
C[C@@H](CC#N)N(C)CN1CCC1=O	857231896	583262158	/nfs/dbraw/zinc/26/21/58/583262158.db2.gz	HSDBJRFDPIUXJN-QMMMGPOBSA-N	0	0	181.239	0.410	10	30		ACEERN
C[C@]1(C#N)CCN(CN2CCC2=O)C1	857236575	583262192	/nfs/dbraw/zinc/26/21/92/583262192.db2.gz	HPWNRQHWXRMMLO-SNVBAGLBSA-N	0	0	193.250	0.412	10	30		ACEERN
C[C@@]1(C#N)CCN(CN2CCC2=O)C1	857236574	583262200	/nfs/dbraw/zinc/26/22/00/583262200.db2.gz	HPWNRQHWXRMMLO-JTQLQIEISA-N	0	0	193.250	0.412	10	30		ACEERN
COCCON=Cc1cc(C)no1	857208877	583262208	/nfs/dbraw/zinc/26/22/08/583262208.db2.gz	LQQZZEZGJGDTTO-UHFFFAOYSA-N	0	0	184.195	0.980	10	30		ACEERN
COCCCNN=Cc1cc(C)no1	857209469	583262358	/nfs/dbraw/zinc/26/23/58/583262358.db2.gz	IHJLPKOECIWQMD-UHFFFAOYSA-N	0	0	197.238	0.943	10	30		ACEERN
C#CCNN=Cc1cn(C)nc1Cl	857210120	583262448	/nfs/dbraw/zinc/26/24/48/583262448.db2.gz	LQPSMZYIVDPNHY-UHFFFAOYSA-N	0	0	196.641	0.630	10	30		ACEERN
C#C[C@@H]1CCCN(CN2CCC2=O)C1	857236959	583262802	/nfs/dbraw/zinc/26/28/02/583262802.db2.gz	MJOCZIHUOZTUJS-SNVBAGLBSA-N	0	0	192.262	0.521	10	30		ACEERN
CCN(CN1CCC1=O)[C@H](C)C#N	857236596	583263243	/nfs/dbraw/zinc/26/32/43/583263243.db2.gz	HZRPIRYNLCIHEF-MRVPVSSYSA-N	0	0	181.239	0.410	10	30		ACEERN
C=C(C)CN(C)CN1CCC1=O	857233495	583263559	/nfs/dbraw/zinc/26/35/59/583263559.db2.gz	GQUYVDLWURGHES-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
CCN(CN1CCC1=O)[C@@H](C)C#N	857236597	583263601	/nfs/dbraw/zinc/26/36/01/583263601.db2.gz	HZRPIRYNLCIHEF-QMMMGPOBSA-N	0	0	181.239	0.410	10	30		ACEERN
C#C[C@H]1CCCN(CN2CCC2=O)C1	857236957	583263653	/nfs/dbraw/zinc/26/36/53/583263653.db2.gz	MJOCZIHUOZTUJS-JTQLQIEISA-N	0	0	192.262	0.521	10	30		ACEERN
C=CCN(CN1CCC1=O)C1CC1	857233494	583263748	/nfs/dbraw/zinc/26/37/48/583263748.db2.gz	GQSDZLMPGRRQEY-UHFFFAOYSA-N	0	0	180.251	0.827	10	30		ACEERN
Cc1nonc1NC(=O)[C@@H](C)CC#N	857584345	583265925	/nfs/dbraw/zinc/26/59/25/583265925.db2.gz	LMAIYGKMLSJZKW-YFKPBYRVSA-N	0	0	194.194	0.866	10	30		ACEERN
Cc1nonc1NC(=O)[C@H](C)CC#N	857584341	583266026	/nfs/dbraw/zinc/26/60/26/583266026.db2.gz	LMAIYGKMLSJZKW-RXMQYKEDSA-N	0	0	194.194	0.866	10	30		ACEERN
C#CCNC(=O)NCC(F)(F)CC	858089197	583266381	/nfs/dbraw/zinc/26/63/81/583266381.db2.gz	JXBDMAGKUZTTBI-UHFFFAOYSA-N	0	0	190.193	0.964	10	30		ACEERN
CC#CC(=O)N1Cc2cnn(C)c2C1	857882447	583266656	/nfs/dbraw/zinc/26/66/56/583266656.db2.gz	AGOQPBHWLXSOMG-UHFFFAOYSA-N	0	0	189.218	0.286	10	30		ACEERN
CC#CC(=O)N1Cc2ccncc2C1	857881179	583266809	/nfs/dbraw/zinc/26/68/09/583266809.db2.gz	DFJBTZAULZSHKN-UHFFFAOYSA-N	0	0	186.214	0.947	10	30		ACEERN
C#CC[C@@H](CCOC)NC(=O)NCC	858086266	583266857	/nfs/dbraw/zinc/26/68/57/583266857.db2.gz	FBCKPIINMRCDFM-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCNC(=O)NC/C=C\C	858089334	583267116	/nfs/dbraw/zinc/26/71/16/583267116.db2.gz	OFFNVPREDHOAJU-HYXAFXHYSA-N	0	0	152.197	0.495	10	30		ACEERN
C#CCNC(=O)NC/C=C/C	858089333	583267064	/nfs/dbraw/zinc/26/70/64/583267064.db2.gz	OFFNVPREDHOAJU-HWKANZROSA-N	0	0	152.197	0.495	10	30		ACEERN
C#CCNC(=O)NC[C@H]1C[C@@H](OC)C1	858089440	583267207	/nfs/dbraw/zinc/26/72/07/583267207.db2.gz	SKJRFFWXQBZHEU-DTORHVGOSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@]1(C)OCC	858089608	583267410	/nfs/dbraw/zinc/26/74/10/583267410.db2.gz	ZBJKFOVGWAZDRS-SCZZXKLOSA-N	0	0	196.250	0.486	10	30		ACEERN
C#CC[C@H](CCOC)NC(=O)NCC	858086259	583267563	/nfs/dbraw/zinc/26/75/63/583267563.db2.gz	FBCKPIINMRCDFM-SECBINFHSA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCCNC(=O)NC/C=C\C	858218291	583268454	/nfs/dbraw/zinc/26/84/54/583268454.db2.gz	NBCXZTPGTDUDKK-XQRVVYSFSA-N	0	0	166.224	0.885	10	30		ACEERN
C#CCCCNC(=O)NCC1COC1	858257184	583268647	/nfs/dbraw/zinc/26/86/47/583268647.db2.gz	FTOVVDNPJSMKTR-UHFFFAOYSA-N	0	0	196.250	0.345	10	30		ACEERN
C#CCCNC(=O)NC/C=C/C	858218288	583268734	/nfs/dbraw/zinc/26/87/34/583268734.db2.gz	NBCXZTPGTDUDKK-GQCTYLIASA-N	0	0	166.224	0.885	10	30		ACEERN
C#C[C@H](CC)NC(=O)NCC1COC1	858396608	583269583	/nfs/dbraw/zinc/26/95/83/583269583.db2.gz	YRAYXMSJDDEWQZ-SECBINFHSA-N	0	0	196.250	0.344	10	30		ACEERN
C#C[C@H](C)NC(=O)NC/C=C\C	858368361	583269584	/nfs/dbraw/zinc/26/95/84/583269584.db2.gz	KBFFTZNXPDTTIL-HORMHSFOSA-N	0	0	166.224	0.883	10	30		ACEERN
C#CCOCCNC(=O)NC/C=C/C	858357237	583269635	/nfs/dbraw/zinc/26/96/35/583269635.db2.gz	OSKQRJKKSONADU-HWKANZROSA-N	0	0	196.250	0.512	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC/C=C\C	858368363	583269653	/nfs/dbraw/zinc/26/96/53/583269653.db2.gz	KBFFTZNXPDTTIL-RZAAKKIOSA-N	0	0	166.224	0.883	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC/C=C/C	858368364	583269947	/nfs/dbraw/zinc/26/99/47/583269947.db2.gz	KBFFTZNXPDTTIL-YZCDNWJKSA-N	0	0	166.224	0.883	10	30		ACEERN
C#C[C@H](C)NC(=O)NC/C=C/C	858368362	583270129	/nfs/dbraw/zinc/27/01/29/583270129.db2.gz	KBFFTZNXPDTTIL-JQTRYQTASA-N	0	0	166.224	0.883	10	30		ACEERN
C#CCOCCNC(=O)NC/C=C\C	858357238	583270162	/nfs/dbraw/zinc/27/01/62/583270162.db2.gz	OSKQRJKKSONADU-HYXAFXHYSA-N	0	0	196.250	0.512	10	30		ACEERN
C#C[C@@H](CC)NC(=O)NCC1COC1	858396609	583270225	/nfs/dbraw/zinc/27/02/25/583270225.db2.gz	YRAYXMSJDDEWQZ-VIFPVBQESA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCN(C)c1nccnc1F	858514657	583270643	/nfs/dbraw/zinc/27/06/43/583270643.db2.gz	UKFIGRTXBFJTCE-UHFFFAOYSA-N	0	0	165.171	0.685	10	30		ACEERN
C#CCOCCNc1nccnc1F	858482370	583270934	/nfs/dbraw/zinc/27/09/34/583270934.db2.gz	PKBCNQXKWLZKLS-UHFFFAOYSA-N	0	0	195.197	0.677	10	30		ACEERN
N#CCCNc1nccnc1F	858518836	583271367	/nfs/dbraw/zinc/27/13/67/583271367.db2.gz	XWKILHSPJXHYEV-UHFFFAOYSA-N	0	0	166.159	0.941	10	30		ACEERN
CC1(C#N)CN(c2nccnc2F)C1	858524696	583271451	/nfs/dbraw/zinc/27/14/51/583271451.db2.gz	IAISJPUEMVWVRM-UHFFFAOYSA-N	0	0	192.197	0.966	10	30		ACEERN
N#CC1CN(c2nccnc2F)C1	858554462	583272149	/nfs/dbraw/zinc/27/21/49/583272149.db2.gz	IAXAGIIAZNTXCB-UHFFFAOYSA-N	0	0	178.170	0.575	10	30		ACEERN
N#CCC1CN(c2nccnc2F)C1	858624649	583272428	/nfs/dbraw/zinc/27/24/28/583272428.db2.gz	INCSRJHAEQYJQQ-UHFFFAOYSA-N	0	0	192.197	0.966	10	30		ACEERN
C#CCCOC(=O)N1CCN(C)CC1	858871561	583273086	/nfs/dbraw/zinc/27/30/86/583273086.db2.gz	HZPIUMIMKVHNKB-UHFFFAOYSA-N	0	0	196.250	0.394	10	30		ACEERN
C#Cc1cnc(NCC2COC2)nc1	858813995	583273405	/nfs/dbraw/zinc/27/34/05/583273405.db2.gz	HVKLKOGRZKCGPK-UHFFFAOYSA-N	0	0	189.218	0.516	10	30		ACEERN
C#CC[C@H](COC)Nc1nnc(C)o1	858861289	583273756	/nfs/dbraw/zinc/27/37/56/583273756.db2.gz	WOMLOUXHDKWIFO-MRVPVSSYSA-N	0	0	195.222	0.828	10	30		ACEERN
C#CC[C@@H](COC)Nc1nnc(C)o1	858861290	583273825	/nfs/dbraw/zinc/27/38/25/583273825.db2.gz	WOMLOUXHDKWIFO-QMMMGPOBSA-N	0	0	195.222	0.828	10	30		ACEERN
C#CCCOC(=O)NCCOC	858884683	583274190	/nfs/dbraw/zinc/27/41/90/583274190.db2.gz	CARYGANXRUARMS-UHFFFAOYSA-N	0	0	171.196	0.382	10	30		ACEERN
C#CCCOC(=O)N[C@H](C)[C@H](C)CO	859011472	583274944	/nfs/dbraw/zinc/27/49/44/583274944.db2.gz	ZDUOEGSMYXOLTK-RKDXNWHRSA-N	0	0	199.250	0.753	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)N1CCC1	859038259	583275037	/nfs/dbraw/zinc/27/50/37/583275037.db2.gz	XMZCQXLZDCZPCC-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCCOC(=O)N[C@@H](C)[C@@H](C)CO	859011471	583275141	/nfs/dbraw/zinc/27/51/41/583275141.db2.gz	ZDUOEGSMYXOLTK-IUCAKERBSA-N	0	0	199.250	0.753	10	30		ACEERN
CCONC[C@@H](O)CC1(C#N)CC1	859071515	583275183	/nfs/dbraw/zinc/27/51/83/583275183.db2.gz	JNIZRONYGQMANK-QMMMGPOBSA-N	0	0	184.239	0.582	10	30		ACEERN
C#CCCOC(=O)NC[C@@H](O)C(C)C	859010793	583275185	/nfs/dbraw/zinc/27/51/85/583275185.db2.gz	JQKGSPUXFRTYGP-SECBINFHSA-N	0	0	199.250	0.753	10	30		ACEERN
CCONC[C@H](O)CC1(C#N)CC1	859071514	583275202	/nfs/dbraw/zinc/27/52/02/583275202.db2.gz	JNIZRONYGQMANK-MRVPVSSYSA-N	0	0	184.239	0.582	10	30		ACEERN
C#CC[C@H](COC)NC(=O)N1CCC1	859038258	583275219	/nfs/dbraw/zinc/27/52/19/583275219.db2.gz	XMZCQXLZDCZPCC-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C#CCCOC(=O)N[C@H](C)[C@@H](C)CO	859011470	583275239	/nfs/dbraw/zinc/27/52/39/583275239.db2.gz	ZDUOEGSMYXOLTK-DTWKUNHWSA-N	0	0	199.250	0.753	10	30		ACEERN
C#CCCOC(=O)N[C@@H](C)[C@H](C)CO	859011469	583275243	/nfs/dbraw/zinc/27/52/43/583275243.db2.gz	ZDUOEGSMYXOLTK-BDAKNGLRSA-N	0	0	199.250	0.753	10	30		ACEERN
C#CCCOC(=O)NC[C@H](O)C(C)C	859010794	583275253	/nfs/dbraw/zinc/27/52/53/583275253.db2.gz	JQKGSPUXFRTYGP-VIFPVBQESA-N	0	0	199.250	0.753	10	30		ACEERN
C#CCCNC(=O)Cn1cncc1C	859378629	583279266	/nfs/dbraw/zinc/27/92/66/583279266.db2.gz	RYRUZTRFXVHOSU-UHFFFAOYSA-N	0	0	191.234	0.331	10	30		ACEERN
C#CCCOC(=O)N(C)[C@@H](C)CO	859079328	583275787	/nfs/dbraw/zinc/27/57/87/583275787.db2.gz	RCHXMVPRRZFYNV-QMMMGPOBSA-N	0	0	185.223	0.459	10	30		ACEERN
C#CCCOC(=O)NC1(CO)CC1	859093053	583275924	/nfs/dbraw/zinc/27/59/24/583275924.db2.gz	JEZNFBRWOYPMKC-UHFFFAOYSA-N	0	0	183.207	0.261	10	30		ACEERN
C#CCCOC(=O)N1CCCO1	859100458	583275961	/nfs/dbraw/zinc/27/59/61/583275961.db2.gz	IHMXFBLYOXRJQR-UHFFFAOYSA-N	0	0	169.180	0.784	10	30		ACEERN
C#CCCOC(=O)O[C@H]1CNOC1	859151319	583276544	/nfs/dbraw/zinc/27/65/44/583276544.db2.gz	AKROAPKOBZJOMJ-ZETCQYMHSA-N	0	0	185.179	0.066	10	30		ACEERN
C#CCCOC(=O)N1CC[C@H]1COC	859169194	583276617	/nfs/dbraw/zinc/27/66/17/583276617.db2.gz	AWHIZRJOMLGSOK-VIFPVBQESA-N	0	0	197.234	0.867	10	30		ACEERN
C#CCCOC(=O)N[C@@H]1[C@H]2COC[C@H]21	859144547	583276843	/nfs/dbraw/zinc/27/68/43/583276843.db2.gz	WWDVOXZTKWFNFV-BRPSZJMVSA-N	0	0	195.218	0.381	10	30		ACEERN
C#CCCOC(=O)NCCF	859144863	583276869	/nfs/dbraw/zinc/27/68/69/583276869.db2.gz	COPUODUQOQDPSQ-UHFFFAOYSA-N	0	0	159.160	0.705	10	30		ACEERN
CN(CCC#N)CCc1cn(C)nn1	859162065	583276937	/nfs/dbraw/zinc/27/69/37/583276937.db2.gz	VJRDRXLUNIMBRI-UHFFFAOYSA-N	0	0	193.254	0.203	10	30		ACEERN
C#CCCOC(=O)N1CC(C#N)C1	859168078	583277036	/nfs/dbraw/zinc/27/70/36/583277036.db2.gz	AIYAXXOLNHLNAH-UHFFFAOYSA-N	0	0	178.191	0.602	10	30		ACEERN
C#CCCOC(=O)N[C@@H]1C[C@H]1CO	859146012	583277073	/nfs/dbraw/zinc/27/70/73/583277073.db2.gz	IQHLHFRWCWQXLG-JGVFFNPUSA-N	0	0	183.207	0.117	10	30		ACEERN
C#CCCOC(=O)N1CC[C@@H]1COC	859169193	583277200	/nfs/dbraw/zinc/27/72/00/583277200.db2.gz	AWHIZRJOMLGSOK-SECBINFHSA-N	0	0	197.234	0.867	10	30		ACEERN
C#CCCOC(=O)N1CCCOC1	859151551	583277310	/nfs/dbraw/zinc/27/73/10/583277310.db2.gz	FRWVCWDKTAHPSM-UHFFFAOYSA-N	0	0	183.207	0.826	10	30		ACEERN
C#CCN(C)Cc1cncc(OC)n1	859275268	583277695	/nfs/dbraw/zinc/27/76/95/583277695.db2.gz	GFUWYTZDQVSCFG-UHFFFAOYSA-N	0	0	191.234	0.550	10	30		ACEERN
C=CCOC[C@H](N)C(=O)OCC	200752321	583277804	/nfs/dbraw/zinc/27/78/04/583277804.db2.gz	QOZLUZVXGZIFTB-ZETCQYMHSA-N	0	0	173.212	0.079	10	30		ACEERN
C#CCCNC(=O)C12CC(C1)C2	859377876	583279360	/nfs/dbraw/zinc/27/93/60/583279360.db2.gz	HYOAPWKWAIZLRV-UHFFFAOYSA-N	0	0	163.220	0.926	10	30		ACEERN
N#CCC1CN(C(=O)OCCF)C1	859222008	583278501	/nfs/dbraw/zinc/27/85/01/583278501.db2.gz	YASBINQBCZLZKE-UHFFFAOYSA-N	0	0	186.186	0.938	10	30		ACEERN
C#CCN(CC#N)CC1CC(OC)C1	859292545	583278662	/nfs/dbraw/zinc/27/86/62/583278662.db2.gz	CKZCRPILNVVLRT-UHFFFAOYSA-N	0	0	192.262	0.870	10	30		ACEERN
CCC(C)(C)[C@H](O)C(=O)OCC#N	859761297	583280482	/nfs/dbraw/zinc/28/04/82/583280482.db2.gz	NVOQAWDPMRIKOX-SSDOTTSWSA-N	0	0	185.223	0.850	10	30		ACEERN
C#CCCNC(=O)c1coc(OC)n1	859378580	583279437	/nfs/dbraw/zinc/27/94/37/583279437.db2.gz	QLEBAOLBHUWMIR-UHFFFAOYSA-N	0	0	194.190	0.436	10	30		ACEERN
C#CCCOC(=O)NCC1COC1	859372077	583279578	/nfs/dbraw/zinc/27/95/78/583279578.db2.gz	CVETUJWIFGUPHY-UHFFFAOYSA-N	0	0	183.207	0.382	10	30		ACEERN
C#CCCNC(=O)COCC(F)F	859378936	583279654	/nfs/dbraw/zinc/27/96/54/583279654.db2.gz	VKYOFHKSJFLTSF-UHFFFAOYSA-N	0	0	191.177	0.408	10	30		ACEERN
C#CCOC(=O)[C@H](O)C(C)(C)CC	859762141	583280168	/nfs/dbraw/zinc/28/01/68/583280168.db2.gz	XYMSEPVMYYKGRS-QMMMGPOBSA-N	0	0	184.235	0.960	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@H]1C[C@@H]1C	859702841	583280422	/nfs/dbraw/zinc/28/04/22/583280422.db2.gz	YDJKOVRCUZIDAA-RNJXMRFFSA-N	0	0	170.208	0.733	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@@H]1C[C@@H]1C	859702838	583280440	/nfs/dbraw/zinc/28/04/40/583280440.db2.gz	YDJKOVRCUZIDAA-FXQIFTODSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CCOC(=O)[C@@H](O)C(C)(C)CC	859762140	583280587	/nfs/dbraw/zinc/28/05/87/583280587.db2.gz	XYMSEPVMYYKGRS-MRVPVSSYSA-N	0	0	184.235	0.960	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@@H]1C[C@H]1C	859702830	583280708	/nfs/dbraw/zinc/28/07/08/583280708.db2.gz	YDJKOVRCUZIDAA-CSMHCCOUSA-N	0	0	170.208	0.733	10	30		ACEERN
CCC(C)(C)[C@@H](O)C(=O)OCC#N	859761314	583280839	/nfs/dbraw/zinc/28/08/39/583280839.db2.gz	NVOQAWDPMRIKOX-ZETCQYMHSA-N	0	0	185.223	0.850	10	30		ACEERN
C=C[C@H](O)C(=O)OC[C@H]1C[C@H]1C	859702839	583280917	/nfs/dbraw/zinc/28/09/17/583280917.db2.gz	YDJKOVRCUZIDAA-PRJMDXOYSA-N	0	0	170.208	0.733	10	30		ACEERN
C#CCN(CC#C)C(=O)C12CC(C1)C2	859758663	583280924	/nfs/dbraw/zinc/28/09/24/583280924.db2.gz	CAKGSTFSOHEAHA-UHFFFAOYSA-N	0	0	187.242	0.882	10	30		ACEERN
COC1CC(C(=O)OCC#N)C1	859844533	583281279	/nfs/dbraw/zinc/28/12/79/583281279.db2.gz	DWOVCUJMSUYIQW-UHFFFAOYSA-N	0	0	169.180	0.478	10	30		ACEERN
C=C(CC)COC(=O)[C@@H]1COC(=O)N1	859911774	583281446	/nfs/dbraw/zinc/28/14/46/583281446.db2.gz	QQNBPMSYJYCXFS-ZETCQYMHSA-N	0	0	199.206	0.604	10	30		ACEERN
CC#CCCOC(=O)[C@@H]1COC(=O)N1	859912573	583281455	/nfs/dbraw/zinc/28/14/55/583281455.db2.gz	VPNAXEOFLBXMKG-ZETCQYMHSA-N	0	0	197.190	0.051	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1COC(=O)N1	859909410	583281457	/nfs/dbraw/zinc/28/14/57/583281457.db2.gz	NXVPUPHVPWZCKN-LURJTMIESA-N	0	0	185.179	0.214	10	30		ACEERN
C=C(C)CCOC(=O)[C@@H]1COC(=O)N1	859912411	583281506	/nfs/dbraw/zinc/28/15/06/583281506.db2.gz	PFVBDHJKTYZEQQ-ZETCQYMHSA-N	0	0	199.206	0.604	10	30		ACEERN
C=CCCCOC(=O)[C@@H]1COC(=O)N1	859910922	583281509	/nfs/dbraw/zinc/28/15/09/583281509.db2.gz	AIIXOXLPPIEXCD-ZETCQYMHSA-N	0	0	199.206	0.604	10	30		ACEERN
C#CCCCOC(=O)[C@@H]1COC(=O)N1	859910943	583281826	/nfs/dbraw/zinc/28/18/26/583281826.db2.gz	BADPWMHFGUALHD-ZETCQYMHSA-N	0	0	197.190	0.051	10	30		ACEERN
C#CCOC(=O)C1CC(OC)C1	859843632	583281887	/nfs/dbraw/zinc/28/18/87/583281887.db2.gz	DNXRSKNXLRIBMI-UHFFFAOYSA-N	0	0	168.192	0.588	10	30		ACEERN
Cc1cncn1CC(=O)O[C@@H](C)C#N	859947399	583281922	/nfs/dbraw/zinc/28/19/22/583281922.db2.gz	CXNSFCGVEDFBRA-QMMMGPOBSA-N	0	0	193.206	0.647	10	30		ACEERN
C=CCCOC(=O)[C@@H]1COC(=O)N1	859911672	583282000	/nfs/dbraw/zinc/28/20/00/583282000.db2.gz	MLFYIAWSLMGRMO-LURJTMIESA-N	0	0	185.179	0.214	10	30		ACEERN
Cc1cncn1CC(=O)OCC#N	859948027	583282416	/nfs/dbraw/zinc/28/24/16/583282416.db2.gz	IQTHVWZJYPUXJA-UHFFFAOYSA-N	0	0	179.179	0.258	10	30		ACEERN
C#CCOC(=O)c1nn(C)cc1Cl	860013907	583282451	/nfs/dbraw/zinc/28/24/51/583282451.db2.gz	CSXGVJSSRPOZRJ-UHFFFAOYSA-N	0	0	198.609	0.864	10	30		ACEERN
N#CCOC(=O)c1cn(C2CC2)nn1	860031315	583282492	/nfs/dbraw/zinc/28/24/92/583282492.db2.gz	CBHAQESJPHNKNE-UHFFFAOYSA-N	0	0	192.178	0.293	10	30		ACEERN
Cc1cncn1CC(=O)O[C@H](C)C#N	859947398	583282516	/nfs/dbraw/zinc/28/25/16/583282516.db2.gz	CXNSFCGVEDFBRA-MRVPVSSYSA-N	0	0	193.206	0.647	10	30		ACEERN
C=CCOC(=O)Cn1cncc1C	859947540	583282565	/nfs/dbraw/zinc/28/25/65/583282565.db2.gz	IZGKAWDMRXUIBW-UHFFFAOYSA-N	0	0	180.207	0.921	10	30		ACEERN
C#CCCOC(=O)COCC(F)F	860045992	583282605	/nfs/dbraw/zinc/28/26/05/583282605.db2.gz	QZOJXFGEKHTPGQ-UHFFFAOYSA-N	0	0	192.161	0.835	10	30		ACEERN
CC#CCOC(=O)Cn1cncc1C	859948287	583282642	/nfs/dbraw/zinc/28/26/42/583282642.db2.gz	ZHYMSOASHNXMCI-UHFFFAOYSA-N	0	0	192.218	0.758	10	30		ACEERN
C=CCOC(=O)COCC(F)F	860046106	583282811	/nfs/dbraw/zinc/28/28/11/583282811.db2.gz	NXVHTUOZXCSEPV-UHFFFAOYSA-N	0	0	180.150	0.997	10	30		ACEERN
C#CCOC(=O)Cn1cncc1C	859950715	583282831	/nfs/dbraw/zinc/28/28/31/583282831.db2.gz	GVGARKPOOCLDAL-UHFFFAOYSA-N	0	0	178.191	0.368	10	30		ACEERN
C#CCCOC(=O)Cn1cncc1C	859947808	583282865	/nfs/dbraw/zinc/28/28/65/583282865.db2.gz	OJFJPGUJJJIASM-UHFFFAOYSA-N	0	0	192.218	0.758	10	30		ACEERN
N#CCCN1C[C@H]2COC(=O)[C@H]2C1	860157397	583283056	/nfs/dbraw/zinc/28/30/56/583283056.db2.gz	TZWUHHYIYMLUSF-YUMQZZPRSA-N	0	0	180.207	0.005	10	30		ACEERN
C#CCOC(=O)c1cn(C2CC2)nn1	860032826	583283193	/nfs/dbraw/zinc/28/31/93/583283193.db2.gz	FBBRTBKZZCCLGM-UHFFFAOYSA-N	0	0	191.190	0.403	10	30		ACEERN
C=CCOC(=O)Cn1nccc1C	860063168	583283349	/nfs/dbraw/zinc/28/33/49/583283349.db2.gz	HLNIVQYMVHVUNP-UHFFFAOYSA-N	0	0	180.207	0.921	10	30		ACEERN
N#CCOC(=O)C12CC(C1)C2	860268787	583284481	/nfs/dbraw/zinc/28/44/81/583284481.db2.gz	JATFEOBEUZZVTC-UHFFFAOYSA-N	0	0	151.165	0.853	10	30		ACEERN
COC[C@@H](C#N)OC(=O)C12CC(C1)C2	860272323	583284514	/nfs/dbraw/zinc/28/45/14/583284514.db2.gz	ZTJCUSAMSUAPIT-CCNFQMFXSA-N	0	0	195.218	0.868	10	30		ACEERN
C#CCOC(=O)C12CC(C1)C2	860269036	583284653	/nfs/dbraw/zinc/28/46/53/583284653.db2.gz	NEWSZTQKQSMVOK-UHFFFAOYSA-N	0	0	150.177	0.963	10	30		ACEERN
C#CCOCCOC(=O)C12CC(C1)C2	860273511	583284726	/nfs/dbraw/zinc/28/47/26/583284726.db2.gz	CDDVXAMJIFAXLA-UHFFFAOYSA-N	0	0	194.230	0.980	10	30		ACEERN
COC[C@H](C#N)OC(=O)C12CC(C1)C2	860272324	583284863	/nfs/dbraw/zinc/28/48/63/583284863.db2.gz	ZTJCUSAMSUAPIT-ZCUBBSJVSA-N	0	0	195.218	0.868	10	30		ACEERN
Cc1nocc1C(=O)OCC#N	860430190	583285582	/nfs/dbraw/zinc/28/55/82/583285582.db2.gz	FGSKIRKGYMBOMZ-UHFFFAOYSA-N	0	0	166.136	0.663	10	30		ACEERN
C#C[C@H](C)OC(=O)Cn1nccc1C	860560204	583285600	/nfs/dbraw/zinc/28/56/00/583285600.db2.gz	DIJLMDPYIPUIGW-VIFPVBQESA-N	0	0	192.218	0.756	10	30		ACEERN
C/C=C1\CN(C)CCC1=O	201535170	583285739	/nfs/dbraw/zinc/28/57/39/583285739.db2.gz	RZIUULGTJNQHBC-XVNBXDOJSA-N	0	0	139.198	0.837	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cn1nccc1C	860560202	583285908	/nfs/dbraw/zinc/28/59/08/583285908.db2.gz	DIJLMDPYIPUIGW-SECBINFHSA-N	0	0	192.218	0.756	10	30		ACEERN
C#C[C@@H](C)OC(=O)COCC(F)F	860561253	583286282	/nfs/dbraw/zinc/28/62/82/583286282.db2.gz	ORYZHKQXJYIKOW-ZCFIWIBFSA-N	0	0	192.161	0.833	10	30		ACEERN
C#C[C@H](C)OC(=O)Cn1cncc1C	860561879	583286383	/nfs/dbraw/zinc/28/63/83/583286383.db2.gz	VQHXPPJKBGYORC-VIFPVBQESA-N	0	0	192.218	0.756	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)[C@@H]1COC(=O)N1	860653166	583286431	/nfs/dbraw/zinc/28/64/31/583286431.db2.gz	GWDMTHYSFQBJTA-BQBZGAKWSA-N	0	0	199.206	0.603	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H]1COC(=O)N1	860662684	583286555	/nfs/dbraw/zinc/28/65/55/583286555.db2.gz	DDZQARUQLGCQKD-RQJHMYQMSA-N	0	0	197.190	0.050	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1COC(=O)N1	860681978	583286748	/nfs/dbraw/zinc/28/67/48/583286748.db2.gz	OUJWLDVEVVNYMF-RITPCOANSA-N	0	0	185.179	0.213	10	30		ACEERN
C#C[C@@H](C)OC(=O)Cn1cncc1C	860561878	583286814	/nfs/dbraw/zinc/28/68/14/583286814.db2.gz	VQHXPPJKBGYORC-SECBINFHSA-N	0	0	192.218	0.756	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H]1COC(=O)N1	860662683	583286891	/nfs/dbraw/zinc/28/68/91/583286891.db2.gz	DDZQARUQLGCQKD-BQBZGAKWSA-N	0	0	197.190	0.050	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)[C@@H]1COC(=O)N1	860653167	583286933	/nfs/dbraw/zinc/28/69/33/583286933.db2.gz	GWDMTHYSFQBJTA-RQJHMYQMSA-N	0	0	199.206	0.603	10	30		ACEERN
C#C[C@H](C)OC(=O)COCC(F)F	860561252	583287031	/nfs/dbraw/zinc/28/70/31/583287031.db2.gz	ORYZHKQXJYIKOW-LURJTMIESA-N	0	0	192.161	0.833	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1COC(=O)N1	860681979	583287098	/nfs/dbraw/zinc/28/70/98/583287098.db2.gz	OUJWLDVEVVNYMF-WDSKDSINSA-N	0	0	185.179	0.213	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1cn(C)nn1	860898916	583287926	/nfs/dbraw/zinc/28/79/26/583287926.db2.gz	PEFFHHIWOMZWGG-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@H](C)OC(=O)CNC(C)=O	860900629	583287945	/nfs/dbraw/zinc/28/79/45/583287945.db2.gz	FMUKDUKROJTAJG-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
C#CCOCCNC(=O)C12CC(C1)C2	860772443	583288017	/nfs/dbraw/zinc/28/80/17/583288017.db2.gz	YYEHMSGTIWBCFL-UHFFFAOYSA-N	0	0	193.246	0.553	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1cnnn1C	860899197	583288153	/nfs/dbraw/zinc/28/81/53/583288153.db2.gz	UDPBGQNDECLIDE-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@H](C)OC(=O)CO	860898467	583288165	/nfs/dbraw/zinc/28/81/65/583288165.db2.gz	JXKUCKBOQVRKOP-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1ncn(C)n1	860898169	583288204	/nfs/dbraw/zinc/28/82/04/583288204.db2.gz	FBWMSWSDAUBJTR-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@@H](C)OC(=O)CO	860898468	583288295	/nfs/dbraw/zinc/28/82/95/583288295.db2.gz	JXKUCKBOQVRKOP-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
C=CC[C@@H](C)OC(=O)CNC(C)=O	860900627	583288472	/nfs/dbraw/zinc/28/84/72/583288472.db2.gz	FMUKDUKROJTAJG-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1cnn(C)n1	860898738	583288581	/nfs/dbraw/zinc/28/85/81/583288581.db2.gz	NLOJOHFMRUEFCT-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1cnnn1C	860899198	583288631	/nfs/dbraw/zinc/28/86/31/583288631.db2.gz	UDPBGQNDECLIDE-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1ncn(C)n1	860898170	583288655	/nfs/dbraw/zinc/28/86/55/583288655.db2.gz	FBWMSWSDAUBJTR-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1cn(C)nn1	860898915	583288760	/nfs/dbraw/zinc/28/87/60/583288760.db2.gz	PEFFHHIWOMZWGG-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1cnn(C)n1	860898737	583288776	/nfs/dbraw/zinc/28/87/76/583288776.db2.gz	NLOJOHFMRUEFCT-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
C=CC[C@@H](C)OC(=O)CN(C)C(C)=O	860904752	583289029	/nfs/dbraw/zinc/28/90/29/583289029.db2.gz	DXFKDVOGFCPAEI-MRVPVSSYSA-N	0	0	199.250	0.973	10	30		ACEERN
C=CC[C@@H](C)OC(=O)C1(C(N)=O)CC1	860903047	583289382	/nfs/dbraw/zinc/28/93/82/583289382.db2.gz	RAQNALZNFKKUPO-SSDOTTSWSA-N	0	0	197.234	0.760	10	30		ACEERN
C=CC[C@H](C)OC(=O)C1(C(N)=O)CC1	860903048	583289546	/nfs/dbraw/zinc/28/95/46/583289546.db2.gz	RAQNALZNFKKUPO-ZETCQYMHSA-N	0	0	197.234	0.760	10	30		ACEERN
C=CC[C@H](C)OC(=O)CN(C)C(C)=O	860904753	583289627	/nfs/dbraw/zinc/28/96/27/583289627.db2.gz	DXFKDVOGFCPAEI-QMMMGPOBSA-N	0	0	199.250	0.973	10	30		ACEERN
C=CC[C@@H](C=C)OC(=O)CNC(C)=O	860925097	583289857	/nfs/dbraw/zinc/28/98/57/583289857.db2.gz	JSTSKVCGIUKPDU-SECBINFHSA-N	0	0	197.234	0.796	10	30		ACEERN
C=CC[C@H](C=C)OC(=O)CNC(C)=O	860925098	583290001	/nfs/dbraw/zinc/29/00/01/583290001.db2.gz	JSTSKVCGIUKPDU-VIFPVBQESA-N	0	0	197.234	0.796	10	30		ACEERN
C#CCCCC(=O)OCCC[N+](=O)[O-]	860920547	583290103	/nfs/dbraw/zinc/29/01/03/583290103.db2.gz	BGMYKGRUSOXLTP-UHFFFAOYSA-N	0	0	199.206	1.000	10	30		ACEERN
C#C[C@H](C)NC(=O)COCC(F)F	860945355	583290814	/nfs/dbraw/zinc/29/08/14/583290814.db2.gz	GYCZQNCUOVYZCP-LURJTMIESA-N	0	0	191.177	0.406	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1coc(OC)n1	860945349	583290828	/nfs/dbraw/zinc/29/08/28/583290828.db2.gz	GRJVKQBOXCRANN-ZCFIWIBFSA-N	0	0	194.190	0.435	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cn1cncc1C	860948239	583290957	/nfs/dbraw/zinc/29/09/57/583290957.db2.gz	YAEILRYDOXHSSO-MRVPVSSYSA-N	0	0	191.234	0.329	10	30		ACEERN
C#C[C@@H](C)NC(=O)C12CC(C1)C2	860946628	583291079	/nfs/dbraw/zinc/29/10/79/583291079.db2.gz	ZAKCJIHEUVVAQS-ZNFPMYQNSA-N	0	0	163.220	0.924	10	30		ACEERN
C#C[C@H](C)NC(=O)Cn1cncc1C	860948240	583291167	/nfs/dbraw/zinc/29/11/67/583291167.db2.gz	YAEILRYDOXHSSO-QMMMGPOBSA-N	0	0	191.234	0.329	10	30		ACEERN
C=CCN(C)C(=O)Cn1nccc1C	860975984	583291179	/nfs/dbraw/zinc/29/11/79/583291179.db2.gz	CEADEBAMDCOPDQ-UHFFFAOYSA-N	0	0	193.250	0.836	10	30		ACEERN
C#C[C@H](C)NC(=O)c1coc(OC)n1	860945348	583291242	/nfs/dbraw/zinc/29/12/42/583291242.db2.gz	GRJVKQBOXCRANN-LURJTMIESA-N	0	0	194.190	0.435	10	30		ACEERN
C#C[C@H](C)NC(=O)C12CC(C1)C2	860946624	583291297	/nfs/dbraw/zinc/29/12/97/583291297.db2.gz	ZAKCJIHEUVVAQS-JEUQWKINSA-N	0	0	163.220	0.924	10	30		ACEERN
C#C[C@@H](C)NC(=O)COCC(F)F	860945356	583291345	/nfs/dbraw/zinc/29/13/45/583291345.db2.gz	GYCZQNCUOVYZCP-ZCFIWIBFSA-N	0	0	191.177	0.406	10	30		ACEERN
C#CC[C@H](COC)OC(=O)C1CC1	861288027	583292452	/nfs/dbraw/zinc/29/24/52/583292452.db2.gz	QXADCULHXYAWLL-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CC[C@@H](COC)OC(=O)CC	861278626	583292524	/nfs/dbraw/zinc/29/25/24/583292524.db2.gz	XCSUUMSEYPTVOO-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCN(C)C(=O)COCC(F)F	861271354	583292568	/nfs/dbraw/zinc/29/25/68/583292568.db2.gz	RYKIXVAXAUYYOH-UHFFFAOYSA-N	0	0	191.177	0.360	10	30		ACEERN
C#CC[C@H](COC)OC(C)=O	861285134	583292576	/nfs/dbraw/zinc/29/25/76/583292576.db2.gz	GYXBNYDSMNYDJX-MRVPVSSYSA-N	0	0	156.181	0.588	10	30		ACEERN
C#CCN(C)C(=O)C12CC(C1)C2	861271003	583292582	/nfs/dbraw/zinc/29/25/82/583292582.db2.gz	MAJBUIQZOBSNRE-UHFFFAOYSA-N	0	0	163.220	0.878	10	30		ACEERN
C#CCN(C)C(=O)c1coc(OC)n1	861271614	583292613	/nfs/dbraw/zinc/29/26/13/583292613.db2.gz	ZFBOPWBBVJJVML-UHFFFAOYSA-N	0	0	194.190	0.388	10	30		ACEERN
C#CCN(C)C(=O)Cn1cncc1C	861270925	583292925	/nfs/dbraw/zinc/29/29/25/583292925.db2.gz	ILGLRIZRAFWOTG-UHFFFAOYSA-N	0	0	191.234	0.283	10	30		ACEERN
C#CC[C@@H](COC)OC(=O)C1CC1	861288028	583292968	/nfs/dbraw/zinc/29/29/68/583292968.db2.gz	QXADCULHXYAWLL-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
C#CC[C@@H](COC)OC(C)=O	861285135	583292971	/nfs/dbraw/zinc/29/29/71/583292971.db2.gz	GYXBNYDSMNYDJX-QMMMGPOBSA-N	0	0	156.181	0.588	10	30		ACEERN
C#CC[C@H](COC)OC(=O)CC	861278625	583293073	/nfs/dbraw/zinc/29/30/73/583293073.db2.gz	XCSUUMSEYPTVOO-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cccnn1	861341711	583293324	/nfs/dbraw/zinc/29/33/24/583293324.db2.gz	SKDMTQHTQKQPST-QMMMGPOBSA-N	0	0	189.218	0.570	10	30		ACEERN
C#CCN(CC#N)C(=O)C12CC(C1)C2	861521351	583293909	/nfs/dbraw/zinc/29/39/09/583293909.db2.gz	PTOIKTLBVWZFGA-UHFFFAOYSA-N	0	0	188.230	0.772	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cccnn1	861341710	583293998	/nfs/dbraw/zinc/29/39/98/583293998.db2.gz	SKDMTQHTQKQPST-MRVPVSSYSA-N	0	0	189.218	0.570	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)C12CC(C1)C2	861784363	583294555	/nfs/dbraw/zinc/29/45/55/583294555.db2.gz	XXLRJMNANYJKHN-YUCVTWSNSA-N	0	0	193.246	0.287	10	30		ACEERN
C#CC[C@H](CO)NC(=O)C12CC(C1)C2	861784362	583294600	/nfs/dbraw/zinc/29/46/00/583294600.db2.gz	XXLRJMNANYJKHN-INWMGODYSA-N	0	0	193.246	0.287	10	30		ACEERN
C=CCONC(=O)c1coc(OC)n1	861923691	583296003	/nfs/dbraw/zinc/29/60/03/583296003.db2.gz	BLACVFICGXMGGW-UHFFFAOYSA-N	0	0	198.178	0.531	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@@H]1COCO1	861982870	583296394	/nfs/dbraw/zinc/29/63/94/583296394.db2.gz	LJLCQGFKNXHYMA-JGVFFNPUSA-N	0	0	198.222	0.025	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@H]1COCO1	861982872	583296398	/nfs/dbraw/zinc/29/63/98/583296398.db2.gz	LJLCQGFKNXHYMA-YUMQZZPRSA-N	0	0	198.222	0.025	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@@H]1COCO1	861982869	583296583	/nfs/dbraw/zinc/29/65/83/583296583.db2.gz	LJLCQGFKNXHYMA-HTQZYQBOSA-N	0	0	198.222	0.025	10	30		ACEERN
C#CCN(CC#C)Cc1nc(C)c[nH]1	862245908	583296779	/nfs/dbraw/zinc/29/67/79/583296779.db2.gz	BHWDXSIDBLJVPZ-UHFFFAOYSA-N	0	0	187.246	0.787	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@H]1COCO1	861982871	583296835	/nfs/dbraw/zinc/29/68/35/583296835.db2.gz	LJLCQGFKNXHYMA-SFYZADRCSA-N	0	0	198.222	0.025	10	30		ACEERN
C#CCONC(=O)C12CC(C1)C2	862183713	583296976	/nfs/dbraw/zinc/29/69/76/583296976.db2.gz	JHCDHXNRUBQJIU-UHFFFAOYSA-N	0	0	165.192	0.468	10	30		ACEERN
C#CC(=O)N1CC(Cc2ccco2)C1	862863790	583302923	/nfs/dbraw/zinc/30/29/23/583302923.db2.gz	CANRSKPCYCPKIR-UHFFFAOYSA-N	0	0	189.214	0.914	10	30		ACEERN
CC#CC(=O)NCC[C@H]1CCCOC1	862393303	583299096	/nfs/dbraw/zinc/29/90/96/583299096.db2.gz	ORVMFJUTXKIKKD-SNVBAGLBSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CC(=O)NCC[C@H]1CCCOC1	862390864	583299168	/nfs/dbraw/zinc/29/91/68/583299168.db2.gz	HPDVXQRBJIRQDY-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CCCOC1	862390865	583299413	/nfs/dbraw/zinc/29/94/13/583299413.db2.gz	HPDVXQRBJIRQDY-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
CC#CC(=O)NCC[C@@H]1CCCOC1	862393302	583299626	/nfs/dbraw/zinc/29/96/26/583299626.db2.gz	ORVMFJUTXKIKKD-JTQLQIEISA-N	0	0	195.262	0.943	10	30		ACEERN
CON=CC(=O)N1C[C@H]2C[C@H]2C1	862554951	583300043	/nfs/dbraw/zinc/30/00/43/583300043.db2.gz	GVNILJOYIQMIRM-KNVOCYPGSA-N	0	0	168.196	0.097	10	30		ACEERN
O=C(C#CC1CC1)N1C[C@H]2C[C@H]2C1	862554408	583300077	/nfs/dbraw/zinc/30/00/77/583300077.db2.gz	BSRQYOYSODJFGE-AOOOYVTPSA-N	0	0	175.231	0.878	10	30		ACEERN
CC#CC(=O)N1C[C@H]2C[C@H]2C1	862552693	583300170	/nfs/dbraw/zinc/30/01/70/583300170.db2.gz	AIHGEIXVWFIRFC-OCAPTIKFSA-N	0	0	149.193	0.488	10	30		ACEERN
C=CC[C@H]1CCN(C(=O)C(=C)CO)C1	862545424	583300235	/nfs/dbraw/zinc/30/02/35/583300235.db2.gz	SDRIFSNQAUFBAK-JTQLQIEISA-N	0	0	195.262	0.960	10	30		ACEERN
C=C(CO)C(=O)N1C[C@H]2C[C@H]2C1	862554907	583300307	/nfs/dbraw/zinc/30/03/07/583300307.db2.gz	GHWIBXJBGUOQFU-OCAPTIKFSA-N	0	0	167.208	0.013	10	30		ACEERN
C#CCOCCC(=O)N1C[C@H]2C[C@H]2C1	862554883	583300325	/nfs/dbraw/zinc/30/03/25/583300325.db2.gz	HSFJJEFNEKPKGY-AOOOYVTPSA-N	0	0	193.246	0.505	10	30		ACEERN
C=CC[C@@H]1CCN(C(=O)C(=C)CO)C1	862545425	583300365	/nfs/dbraw/zinc/30/03/65/583300365.db2.gz	SDRIFSNQAUFBAK-SNVBAGLBSA-N	0	0	195.262	0.960	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)C=NOC)C1	862575171	583300443	/nfs/dbraw/zinc/30/04/43/583300443.db2.gz	SKVJXRCRICALNF-SECBINFHSA-N	0	0	194.234	0.490	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@H](C)OC)C1	862563704	583300448	/nfs/dbraw/zinc/30/04/48/583300448.db2.gz	NWHFJUPMESDRTR-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)COC)C1	862558915	583300719	/nfs/dbraw/zinc/30/07/19/583300719.db2.gz	YEIZMXKFZYNPIP-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)C(C)(C)O)C1	862573326	583300544	/nfs/dbraw/zinc/30/05/44/583300544.db2.gz	XPFGUWYHXPYCFT-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@@H](C)OC)C1	862563702	583300547	/nfs/dbraw/zinc/30/05/47/583300547.db2.gz	NWHFJUPMESDRTR-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@H](C)OC)C1	862563703	583300562	/nfs/dbraw/zinc/30/05/62/583300562.db2.gz	NWHFJUPMESDRTR-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@@H](C)OC)C1	862563705	583300628	/nfs/dbraw/zinc/30/06/28/583300628.db2.gz	NWHFJUPMESDRTR-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)COCC)C1	862557326	583300630	/nfs/dbraw/zinc/30/06/30/583300630.db2.gz	FDCSTDUXMFJRAB-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@H](O)C=C)C1	862578268	583300642	/nfs/dbraw/zinc/30/06/42/583300642.db2.gz	SQJHABFLLQCQSD-VHSXEESVSA-N	0	0	193.246	0.405	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@@H](O)C=C)C1	862578267	583300654	/nfs/dbraw/zinc/30/06/54/583300654.db2.gz	SQJHABFLLQCQSD-UWVGGRQHSA-N	0	0	193.246	0.405	10	30		ACEERN
C#CC[C@H]1CCN(C(C)=O)C1	862557499	583300660	/nfs/dbraw/zinc/30/06/60/583300660.db2.gz	GFZMRQWRMIJWOY-VIFPVBQESA-N	0	0	151.209	0.878	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)C=NOC)C1	862575173	583300663	/nfs/dbraw/zinc/30/06/63/583300663.db2.gz	SKVJXRCRICALNF-VIFPVBQESA-N	0	0	194.234	0.490	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@@H](O)C=C)C1	862578269	583300699	/nfs/dbraw/zinc/30/06/99/583300699.db2.gz	SQJHABFLLQCQSD-ZJUUUORDSA-N	0	0	193.246	0.405	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@H](C)O)C1	862570869	583300726	/nfs/dbraw/zinc/30/07/26/583300726.db2.gz	NDOKSWVMNUCEHY-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)CCOC)C1	862566776	583300736	/nfs/dbraw/zinc/30/07/36/583300736.db2.gz	VFEQXRYDEWQHQA-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)CCOC)C1	862566777	583300750	/nfs/dbraw/zinc/30/07/50/583300750.db2.gz	VFEQXRYDEWQHQA-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)COCC)C1	862557325	583300752	/nfs/dbraw/zinc/30/07/52/583300752.db2.gz	FDCSTDUXMFJRAB-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@H](O)C=C)C1	862578266	583300811	/nfs/dbraw/zinc/30/08/11/583300811.db2.gz	SQJHABFLLQCQSD-NXEZZACHSA-N	0	0	193.246	0.405	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)CC#N)C1	862572607	583300818	/nfs/dbraw/zinc/30/08/18/583300818.db2.gz	LJSJWICOXNIIQU-VIFPVBQESA-N	0	0	176.219	0.772	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)COC)C1	862558916	583300830	/nfs/dbraw/zinc/30/08/30/583300830.db2.gz	YEIZMXKFZYNPIP-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)CC#N)C1	862572606	583300840	/nfs/dbraw/zinc/30/08/40/583300840.db2.gz	LJSJWICOXNIIQU-SECBINFHSA-N	0	0	176.219	0.772	10	30		ACEERN
C#CC[C@@H]1CCN(C(C)=O)C1	862557492	583300870	/nfs/dbraw/zinc/30/08/70/583300870.db2.gz	GFZMRQWRMIJWOY-SECBINFHSA-N	0	0	151.209	0.878	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)[C@@H](C)O)C1	862570867	583300874	/nfs/dbraw/zinc/30/08/74/583300874.db2.gz	NDOKSWVMNUCEHY-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)C(C)(C)O)C1	862573327	583300908	/nfs/dbraw/zinc/30/09/08/583300908.db2.gz	XPFGUWYHXPYCFT-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@H](C)O)C1	862570868	583300922	/nfs/dbraw/zinc/30/09/22/583300922.db2.gz	NDOKSWVMNUCEHY-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)[C@@H](C)O)C1	862570870	583300932	/nfs/dbraw/zinc/30/09/32/583300932.db2.gz	NDOKSWVMNUCEHY-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C[C@@H](CC#N)C(=O)NN1CCOC1=O	862704629	583301162	/nfs/dbraw/zinc/30/11/62/583301162.db2.gz	QWLWWBBJBHZHSU-LURJTMIESA-N	0	0	197.194	0.020	10	30		ACEERN
CC#CC(=O)N[C@]12C[C@H]1COC2(C)C	862689616	583301242	/nfs/dbraw/zinc/30/12/42/583301242.db2.gz	OKPMJGHISJGJMH-GZMMTYOYSA-N	0	0	193.246	0.693	10	30		ACEERN
C[C@H](CC#N)C(=O)NN1CCOC1=O	862704630	583301257	/nfs/dbraw/zinc/30/12/57/583301257.db2.gz	QWLWWBBJBHZHSU-ZCFIWIBFSA-N	0	0	197.194	0.020	10	30		ACEERN
CC#CC(=O)Nc1cc(OC)n[nH]1	862712223	583301314	/nfs/dbraw/zinc/30/13/14/583301314.db2.gz	LAMPMNQVEMKYRN-UHFFFAOYSA-N	0	0	179.179	0.380	10	30		ACEERN
C#CC(=O)N[C@]12C[C@H]1COC2(C)C	862687334	583301326	/nfs/dbraw/zinc/30/13/26/583301326.db2.gz	UFVLISJSEJTNEZ-OIBJUYFYSA-N	0	0	179.219	0.303	10	30		ACEERN
CC#CC(=O)N[C@@]12C[C@@H]1COC2(C)C	862689617	583301380	/nfs/dbraw/zinc/30/13/80/583301380.db2.gz	OKPMJGHISJGJMH-KCJUWKMLSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)N[C@@]12C[C@@H]1COC2(C)C	862687335	583301645	/nfs/dbraw/zinc/30/16/45/583301645.db2.gz	UFVLISJSEJTNEZ-XCBNKYQSSA-N	0	0	179.219	0.303	10	30		ACEERN
N#CC1(C(=O)Nn2cccn2)CCC1	862767192	583301709	/nfs/dbraw/zinc/30/17/09/583301709.db2.gz	WGKMIFSGKQXELF-UHFFFAOYSA-N	0	0	190.206	0.647	10	30		ACEERN
C=CCOCC(=O)Nn1cccn1	862767094	583301740	/nfs/dbraw/zinc/30/17/40/583301740.db2.gz	TWYLQNJJCAERPX-UHFFFAOYSA-N	0	0	181.195	0.156	10	30		ACEERN
N#CCSCC(=O)Nn1cccn1	862764967	583301958	/nfs/dbraw/zinc/30/19/58/583301958.db2.gz	MKFWEOHBKNZWSC-UHFFFAOYSA-N	0	0	196.235	0.210	10	30		ACEERN
C=C[C@](C)(O)CC(=O)Nn1cccn1	862768214	583302057	/nfs/dbraw/zinc/30/20/57/583302057.db2.gz	XENZDTPNLBGJFV-VIFPVBQESA-N	0	0	195.222	0.280	10	30		ACEERN
CC(C)(C#N)CC(=O)Nn1cccn1	862767415	583302080	/nfs/dbraw/zinc/30/20/80/583302080.db2.gz	DYWSLWXCCGWGKR-UHFFFAOYSA-N	0	0	192.222	0.893	10	30		ACEERN
C=CCCOCC(=O)Nn1cccn1	862766034	583302155	/nfs/dbraw/zinc/30/21/55/583302155.db2.gz	RRUBYHBTFYFJEJ-UHFFFAOYSA-N	0	0	195.222	0.546	10	30		ACEERN
C[C@H](C#N)C(=O)Nn1cccn1	862766994	583302167	/nfs/dbraw/zinc/30/21/67/583302167.db2.gz	QGSLALHYOYTQHT-ZCFIWIBFSA-N	0	0	164.168	0.113	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)Nn1cccn1	862768213	583302170	/nfs/dbraw/zinc/30/21/70/583302170.db2.gz	XENZDTPNLBGJFV-SECBINFHSA-N	0	0	195.222	0.280	10	30		ACEERN
C=CCCC(=O)Nn1cccn1	862766040	583302309	/nfs/dbraw/zinc/30/23/09/583302309.db2.gz	RWEJUBJYWDYOAS-UHFFFAOYSA-N	0	0	165.196	0.919	10	30		ACEERN
C[C@@H](C#N)C(=O)Nn1cccn1	862766993	583302353	/nfs/dbraw/zinc/30/23/53/583302353.db2.gz	QGSLALHYOYTQHT-LURJTMIESA-N	0	0	164.168	0.113	10	30		ACEERN
C#CCCCC(=O)Nn1cccn1	862767238	583302361	/nfs/dbraw/zinc/30/23/61/583302361.db2.gz	BCDRJGQAYXPJHG-UHFFFAOYSA-N	0	0	177.207	0.757	10	30		ACEERN
CC(C)(C#N)C(=O)Nn1cccn1	862765983	583302472	/nfs/dbraw/zinc/30/24/72/583302472.db2.gz	PZTVZNPIDAIESQ-UHFFFAOYSA-N	0	0	178.195	0.503	10	30		ACEERN
CNC(=S)NN=C[C@@H]1CC12CC2	863065125	583302803	/nfs/dbraw/zinc/30/28/03/583302803.db2.gz	HXCLLCBITYAHJU-LURJTMIESA-N	0	0	183.280	0.866	10	30		ACEERN
CC#CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@H]1C	863000721	583302852	/nfs/dbraw/zinc/30/28/52/583302852.db2.gz	ABXFWTFPWWOOMX-REIXXSIJSA-N	0	0	195.262	0.938	10	30		ACEERN
CC#CC(=O)N1CCO[C@H](CCF)C1	863072174	583302868	/nfs/dbraw/zinc/30/28/68/583302868.db2.gz	GJDHEHVXLXNHQT-SECBINFHSA-N	0	0	199.225	0.597	10	30		ACEERN
CC#CC(=O)N1CCO[C@@H](CCF)C1	863072175	583302897	/nfs/dbraw/zinc/30/28/97/583302897.db2.gz	GJDHEHVXLXNHQT-VIFPVBQESA-N	0	0	199.225	0.597	10	30		ACEERN
CC#CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C	863000719	583302900	/nfs/dbraw/zinc/30/29/00/583302900.db2.gz	ABXFWTFPWWOOMX-HJGDQZAQSA-N	0	0	195.262	0.938	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@]1(C)OCC	862863495	583302902	/nfs/dbraw/zinc/30/29/02/583302902.db2.gz	JCQLJIIKQBSGPK-SCZZXKLOSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)NCC(F)(F)CC	862899188	583302905	/nfs/dbraw/zinc/30/29/05/583302905.db2.gz	AJDDGBNITJEXMQ-UHFFFAOYSA-N	0	0	193.193	0.696	10	30		ACEERN
O=C1CN(N=C[C@H]2CC23CC3)C(=O)N1	863076236	583302907	/nfs/dbraw/zinc/30/29/07/583302907.db2.gz	LWCFCVGESVBWMA-ZCFIWIBFSA-N	0	0	193.206	0.324	10	30		ACEERN
O=C1CN(N=C[C@@H]2CC23CC3)C(=O)N1	863076235	583302972	/nfs/dbraw/zinc/30/29/72/583302972.db2.gz	LWCFCVGESVBWMA-LURJTMIESA-N	0	0	193.206	0.324	10	30		ACEERN
CC#CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C	863000720	583303021	/nfs/dbraw/zinc/30/30/21/583303021.db2.gz	ABXFWTFPWWOOMX-KBIXCLLPSA-N	0	0	195.262	0.938	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@]1(C)OCC	862863014	583303023	/nfs/dbraw/zinc/30/30/23/583303023.db2.gz	WKFLBZNKCRDEDR-APPZFPTMSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@]1(C)OCC	862864051	583303104	/nfs/dbraw/zinc/30/31/04/583303104.db2.gz	VMQMVZJPVQWLSD-SCZZXKLOSA-N	0	0	181.235	0.693	10	30		ACEERN
CCC(F)(F)CNC(=O)C=NOC	862899793	583303122	/nfs/dbraw/zinc/30/31/22/583303122.db2.gz	XSCRVLOKVBZETI-UHFFFAOYSA-N	0	0	194.181	0.780	10	30		ACEERN
CNC(=S)NN=C[C@H]1CC12CC2	863065133	583303150	/nfs/dbraw/zinc/30/31/50/583303150.db2.gz	HXCLLCBITYAHJU-ZCFIWIBFSA-N	0	0	183.280	0.866	10	30		ACEERN
CC#CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C	863000718	583303197	/nfs/dbraw/zinc/30/31/97/583303197.db2.gz	ABXFWTFPWWOOMX-DKIAZLNASA-N	0	0	195.262	0.938	10	30		ACEERN
C[C@@H](CO)NN=Cc1ccnc(F)c1	863098853	583303511	/nfs/dbraw/zinc/30/35/11/583303511.db2.gz	AGMXOLHFFORELC-ZETCQYMHSA-N	0	0	197.213	0.525	10	30		ACEERN
C[C@@H](CO)NN=Cc1cc[nH]c(=O)c1	863100586	583303526	/nfs/dbraw/zinc/30/35/26/583303526.db2.gz	SQWAIIRKHSGJGH-ZETCQYMHSA-N	0	0	195.222	0.092	10	30		ACEERN
CC(=NN[C@H](C)CO)c1ccns1	863099438	583303531	/nfs/dbraw/zinc/30/35/31/583303531.db2.gz	HEKMMHQXGQOXNZ-ZCFIWIBFSA-N	0	0	199.279	0.838	10	30		ACEERN
COCCON=Cc1cc[nH]c(=O)c1	863100033	583303539	/nfs/dbraw/zinc/30/35/39/583303539.db2.gz	NDYMNGRQSJCHPV-UHFFFAOYSA-N	0	0	196.206	0.784	10	30		ACEERN
Cc1cc(C=NN[C@H](C)CO)ccn1	863100227	583303558	/nfs/dbraw/zinc/30/35/58/583303558.db2.gz	PAWUZQATHOWCBQ-SECBINFHSA-N	0	0	193.250	0.694	10	30		ACEERN
C[C@H](CO)NN=Cc1cc[nH]c(=O)c1	863100585	583303578	/nfs/dbraw/zinc/30/35/78/583303578.db2.gz	SQWAIIRKHSGJGH-SSDOTTSWSA-N	0	0	195.222	0.092	10	30		ACEERN
Cc1cc(C=NN[C@@H](C)CO)ccn1	863100232	583303601	/nfs/dbraw/zinc/30/36/01/583303601.db2.gz	PAWUZQATHOWCBQ-VIFPVBQESA-N	0	0	193.250	0.694	10	30		ACEERN
C#CCON=C1C[N@H+]2CCC[C@H]1C2	863112336	583303630	/nfs/dbraw/zinc/30/36/30/583303630.db2.gz	KTKCVVWXJQUMFW-VIFPVBQESA-N	0	0	178.235	0.718	10	30		ACEERN
C[C@H](CO)NN=Cc1ccnc(F)c1	863098844	583303640	/nfs/dbraw/zinc/30/36/40/583303640.db2.gz	AGMXOLHFFORELC-SSDOTTSWSA-N	0	0	197.213	0.525	10	30		ACEERN
CC(=NN[C@@H](C)CO)c1ccns1	863099436	583303641	/nfs/dbraw/zinc/30/36/41/583303641.db2.gz	HEKMMHQXGQOXNZ-LURJTMIESA-N	0	0	199.279	0.838	10	30		ACEERN
CON=Cc1nnc(C)s1	863079694	583303658	/nfs/dbraw/zinc/30/36/58/583303658.db2.gz	XAFFYVWCHFJONH-UHFFFAOYSA-N	0	0	157.198	0.827	10	30		ACEERN
C[C@H](O)CNN=Cc1cc[nH]c(=O)c1	863117260	583303901	/nfs/dbraw/zinc/30/39/01/583303901.db2.gz	ODKPUOLHCALMKA-ZETCQYMHSA-N	0	0	195.222	0.092	10	30		ACEERN
CC(=NNCCO)[C@@H]1CCCCO1	863115728	583303908	/nfs/dbraw/zinc/30/39/08/583303908.db2.gz	WSHLLZHCLCAPMO-VIFPVBQESA-N	0	0	186.255	0.513	10	30		ACEERN
C#CCNN=Cc1nnc(C)s1	863118083	583303917	/nfs/dbraw/zinc/30/39/17/583303917.db2.gz	MEUMPCCKEDWOTO-UHFFFAOYSA-N	0	0	180.236	0.403	10	30		ACEERN
C#CCOCCC(=O)NC/C=C/C	863117322	583303925	/nfs/dbraw/zinc/30/39/25/583303925.db2.gz	PWTHHFMPCKERML-HWKANZROSA-N	0	0	181.235	0.719	10	30		ACEERN
C[C@@H](O)CNN=Cc1cc[nH]c(=O)c1	863117259	583303943	/nfs/dbraw/zinc/30/39/43/583303943.db2.gz	ODKPUOLHCALMKA-SSDOTTSWSA-N	0	0	195.222	0.092	10	30		ACEERN
CC(=NNCCO)[C@H]1CCCCO1	863115727	583303985	/nfs/dbraw/zinc/30/39/85/583303985.db2.gz	WSHLLZHCLCAPMO-SECBINFHSA-N	0	0	186.255	0.513	10	30		ACEERN
Cc1cc(C=NNCCO)ccn1	863115606	583303996	/nfs/dbraw/zinc/30/39/96/583303996.db2.gz	SJZFGKDSQKPYKS-UHFFFAOYSA-N	0	0	179.223	0.306	10	30		ACEERN
CC(=NNC[C@H](C)O)c1ccns1	863117022	583303998	/nfs/dbraw/zinc/30/39/98/583303998.db2.gz	GFKQUSXPAQZFPB-LURJTMIESA-N	0	0	199.279	0.838	10	30		ACEERN
Cc1cc(C=NNC[C@H](C)O)ccn1	863117590	583304019	/nfs/dbraw/zinc/30/40/19/583304019.db2.gz	XLNXBABSKHOKQG-VIFPVBQESA-N	0	0	193.250	0.694	10	30		ACEERN
CC(=NNCCO)c1ccns1	863115625	583304056	/nfs/dbraw/zinc/30/40/56/583304056.db2.gz	SSSZQHVRQMFBOZ-UHFFFAOYSA-N	0	0	185.252	0.449	10	30		ACEERN
C[C@@H](O)CNN=Cc1ccnc(F)c1	863117288	583304086	/nfs/dbraw/zinc/30/40/86/583304086.db2.gz	OOWKKBRIVOAEFP-SSDOTTSWSA-N	0	0	197.213	0.525	10	30		ACEERN
CC1(O)CCC(=NNCCO)CC1	863115512	583304098	/nfs/dbraw/zinc/30/40/98/583304098.db2.gz	QXWYCHLMHNAKPB-UHFFFAOYSA-N	0	0	186.255	0.249	10	30		ACEERN
CC(=NNC[C@@H](C)O)c1ccns1	863117023	583304129	/nfs/dbraw/zinc/30/41/29/583304129.db2.gz	GFKQUSXPAQZFPB-ZCFIWIBFSA-N	0	0	199.279	0.838	10	30		ACEERN
Cc1cc(C=NNC[C@@H](C)O)ccn1	863117589	583304141	/nfs/dbraw/zinc/30/41/41/583304141.db2.gz	XLNXBABSKHOKQG-SECBINFHSA-N	0	0	193.250	0.694	10	30		ACEERN
C#CCOCCC(=O)NC/C=C\C	863117323	583304256	/nfs/dbraw/zinc/30/42/56/583304256.db2.gz	PWTHHFMPCKERML-HYXAFXHYSA-N	0	0	181.235	0.719	10	30		ACEERN
C[C@H](O)CNN=Cc1ccnc(F)c1	863117289	583304264	/nfs/dbraw/zinc/30/42/64/583304264.db2.gz	OOWKKBRIVOAEFP-ZETCQYMHSA-N	0	0	197.213	0.525	10	30		ACEERN
CC(C)(O)CNN=Cc1ccoc1	863139258	583304398	/nfs/dbraw/zinc/30/43/98/583304398.db2.gz	CAPBICXLDVUDGA-UHFFFAOYSA-N	0	0	182.223	0.974	10	30		ACEERN
COC[C@H](C)C=NNCC(C)(C)O	863137999	583304405	/nfs/dbraw/zinc/30/44/05/583304405.db2.gz	VIBGEQQJYMAYAV-MRVPVSSYSA-N	0	0	188.271	0.615	10	30		ACEERN
CC(C)(O)CNN=Cc1cocn1	863137316	583304529	/nfs/dbraw/zinc/30/45/29/583304529.db2.gz	VVCAUUMBNYYCCO-UHFFFAOYSA-N	0	0	183.211	0.369	10	30		ACEERN
CC(C)(O)CNN=Cc1ccns1	863137443	583304549	/nfs/dbraw/zinc/30/45/49/583304549.db2.gz	YQHMWLMFXLJNJS-UHFFFAOYSA-N	0	0	199.279	0.838	10	30		ACEERN
Cc1cc(C=NNCC(C)(C)O)on1	863136384	583304564	/nfs/dbraw/zinc/30/45/64/583304564.db2.gz	COWLSAYCGIGXMT-UHFFFAOYSA-N	0	0	197.238	0.677	10	30		ACEERN
CC(C)(O)CNN=Cc1cncnc1	863136849	583304591	/nfs/dbraw/zinc/30/45/91/583304591.db2.gz	MTQJHVYYWFNNDX-UHFFFAOYSA-N	0	0	194.238	0.171	10	30		ACEERN
CC(=NNCC(C)(C)O)c1cn[nH]c1	863139339	583304714	/nfs/dbraw/zinc/30/47/14/583304714.db2.gz	RHPKINAZQJYUAA-UHFFFAOYSA-N	0	0	196.254	0.494	10	30		ACEERN
COC[C@@H](C)C=NNCC(C)(C)O	863138000	583304740	/nfs/dbraw/zinc/30/47/40/583304740.db2.gz	VIBGEQQJYMAYAV-QMMMGPOBSA-N	0	0	188.271	0.615	10	30		ACEERN
Cn1ccnc1C=NNCC(C)(C)O	863139461	583304757	/nfs/dbraw/zinc/30/47/57/583304757.db2.gz	GPVMRYWNFZXYEI-UHFFFAOYSA-N	0	0	196.254	0.115	10	30		ACEERN
CC(C)(O)CNN=C1CCCOC1	863139930	583304780	/nfs/dbraw/zinc/30/47/80/583304780.db2.gz	WRTOXBDZUDGHAQ-UHFFFAOYSA-N	0	0	186.255	0.513	10	30		ACEERN
Cc1nocc1C=NNCC(C)(C)O	863136563	583304854	/nfs/dbraw/zinc/30/48/54/583304854.db2.gz	HEFGZIZCCFOYBG-UHFFFAOYSA-N	0	0	197.238	0.677	10	30		ACEERN
O=C1OCCN1N=CCC[C@H]1CCO1	863161494	583305173	/nfs/dbraw/zinc/30/51/73/583305173.db2.gz	OFKMMNUAZQNZMV-QMMMGPOBSA-N	0	0	198.222	0.994	10	30		ACEERN
CC(=Nn1cccn1)c1cnnn1C	863163954	583305176	/nfs/dbraw/zinc/30/51/76/583305176.db2.gz	UXSADSFSPYRVSP-UHFFFAOYSA-N	0	0	190.210	0.284	10	30		ACEERN
O=C1OCCN1N=Cc1ccns1	863161294	583305202	/nfs/dbraw/zinc/30/52/02/583305202.db2.gz	JADZVXHINNSOPR-UHFFFAOYSA-N	0	0	197.219	0.929	10	30		ACEERN
O=C1CCC(=Nn2cccn2)CCN1	863163646	583305295	/nfs/dbraw/zinc/30/52/95/583305295.db2.gz	LEAILVWADQSOLN-UHFFFAOYSA-N	0	0	192.222	0.387	10	30		ACEERN
CON1CCC(=Nn2cccn2)CC1	863163578	583305330	/nfs/dbraw/zinc/30/53/30/583305330.db2.gz	JJLFKQCVOAAZID-UHFFFAOYSA-N	0	0	194.238	0.744	10	30		ACEERN
Cc1nocc1C=NN1CCOC1=O	863161607	583305357	/nfs/dbraw/zinc/30/53/57/583305357.db2.gz	QZBUBGJLEDMFPK-UHFFFAOYSA-N	0	0	195.178	0.769	10	30		ACEERN
COC[C@H](C)C=NN1CCOC1=O	863163080	583305409	/nfs/dbraw/zinc/30/54/09/583305409.db2.gz	NPFASLUEASAGMS-SSDOTTSWSA-N	0	0	186.211	0.707	10	30		ACEERN
O=C1OCCN1N=CCC[C@@H]1CCO1	863161492	583305485	/nfs/dbraw/zinc/30/54/85/583305485.db2.gz	OFKMMNUAZQNZMV-MRVPVSSYSA-N	0	0	198.222	0.994	10	30		ACEERN
COC[C@@H](C)C=NN1CCOC1=O	863163081	583305531	/nfs/dbraw/zinc/30/55/31/583305531.db2.gz	NPFASLUEASAGMS-ZETCQYMHSA-N	0	0	186.211	0.707	10	30		ACEERN
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Cn1ccnc1C=NN1CCOC1=O	863163361	583305619	/nfs/dbraw/zinc/30/56/19/583305619.db2.gz	ZNLVWNLZTDFIGW-UHFFFAOYSA-N	0	0	194.194	0.206	10	30		ACEERN
CC(=NN1CCOC1=O)c1cn[nH]c1	863162920	583305637	/nfs/dbraw/zinc/30/56/37/583305637.db2.gz	GEJKPUUDRMBHDK-UHFFFAOYSA-N	0	0	194.194	0.586	10	30		ACEERN
CCn1nncc1C=Nn1cccn1	863163479	583305688	/nfs/dbraw/zinc/30/56/88/583305688.db2.gz	FOMVPFUNUDEFHZ-UHFFFAOYSA-N	0	0	190.210	0.377	10	30		ACEERN
Cc1cc(C=NN2CCOC2=O)on1	863160968	583305691	/nfs/dbraw/zinc/30/56/91/583305691.db2.gz	FOQWTBQFYRKHET-UHFFFAOYSA-N	0	0	195.178	0.769	10	30		ACEERN
COCCCC=NN1CCOC1=O	863163012	583305810	/nfs/dbraw/zinc/30/58/10/583305810.db2.gz	KQGDSGHNOGZITC-UHFFFAOYSA-N	0	0	186.211	0.851	10	30		ACEERN
c1cnn(N=C2CCOC2)c1	863165697	583306058	/nfs/dbraw/zinc/30/60/58/583306058.db2.gz	LJDIPUPAMIOEIV-UHFFFAOYSA-N	0	0	151.169	0.508	10	30		ACEERN
CCC(CC)CN=NC1=NCC(=O)N1	863173909	583306187	/nfs/dbraw/zinc/30/61/87/583306187.db2.gz	AMMDRWZEGVWKCV-UHFFFAOYSA-N	0	0	196.254	0.484	10	30		ACEERN
CC[C@H]1CCC1N=NC1=NCC(=O)N1	863177648	583306261	/nfs/dbraw/zinc/30/62/61/583306261.db2.gz	SOQCCXKBNZTCMW-LURJTMIESA-N	0	0	194.238	0.238	10	30		ACEERN
C[C@@H]1CCCC1N=NC1=NCC(=O)N1	863175187	583306282	/nfs/dbraw/zinc/30/62/82/583306282.db2.gz	VECLLLFGJUIDCB-ZCFIWIBFSA-N	0	0	194.238	0.238	10	30		ACEERN
O=S1CCC(=Nn2cccn2)CC1	863164291	583306311	/nfs/dbraw/zinc/30/63/11/583306311.db2.gz	FHCWCXSFHFDTEF-UHFFFAOYSA-N	0	0	197.263	0.630	10	30		ACEERN
CC(N=NC1=NCC(=O)N1)C1CCC1	863174993	583306314	/nfs/dbraw/zinc/30/63/14/583306314.db2.gz	MJEVNZMBAYYBBQ-UHFFFAOYSA-N	0	0	194.238	0.238	10	30		ACEERN
c1cnn(N=C2CCCOC2)c1	863165632	583306327	/nfs/dbraw/zinc/30/63/27/583306327.db2.gz	IMWKVECNPDQXIB-UHFFFAOYSA-N	0	0	165.196	0.898	10	30		ACEERN
COCCOCC(C)=Nn1cccn1	863166141	583306336	/nfs/dbraw/zinc/30/63/36/583306336.db2.gz	UUWIQCIQAXMYHC-UHFFFAOYSA-N	0	0	197.238	0.770	10	30		ACEERN
C[C@@H]1OCCC1=Nn1cccn1	863164807	583306424	/nfs/dbraw/zinc/30/64/24/583306424.db2.gz	VSYXTZLQPFAWHY-ZETCQYMHSA-N	0	0	165.196	0.896	10	30		ACEERN
CC1C=C(N=NC2=NCC(=O)N2)CC1	863174686	583306470	/nfs/dbraw/zinc/30/64/70/583306470.db2.gz	YOEIBBJNZRRQIP-UHFFFAOYSA-N	0	0	192.222	0.158	10	30		ACEERN
COC[C@H](C)C=Nn1cccn1	863164822	583306497	/nfs/dbraw/zinc/30/64/97/583306497.db2.gz	WEGQSPWPHLZZNT-MRVPVSSYSA-N	0	0	167.212	1.000	10	30		ACEERN
CCC(CC)N=NC1=NCC(=O)N1	863174598	583306538	/nfs/dbraw/zinc/30/65/38/583306538.db2.gz	SQXOWKJURJFOKB-UHFFFAOYSA-N	0	0	182.227	0.238	10	30		ACEERN
CC(CC1CC1)N=NC1=NCC(=O)N1	863175423	583306551	/nfs/dbraw/zinc/30/65/51/583306551.db2.gz	DYRHOINYZBACEV-UHFFFAOYSA-N	0	0	194.238	0.238	10	30		ACEERN
CC(=Nn1cccn1)c1cnn(C)n1	863164086	583306561	/nfs/dbraw/zinc/30/65/61/583306561.db2.gz	ZVHFFQZMQAOOIA-UHFFFAOYSA-N	0	0	190.210	0.284	10	30		ACEERN
CC[C@@H]1CCC1N=NC1=NCC(=O)N1	863177650	583306581	/nfs/dbraw/zinc/30/65/81/583306581.db2.gz	SOQCCXKBNZTCMW-ZCFIWIBFSA-N	0	0	194.238	0.238	10	30		ACEERN
CC1(C)CCC1N=NC1=NCC(=O)N1	863177369	583306651	/nfs/dbraw/zinc/30/66/51/583306651.db2.gz	NOUQSOGTYHSTKL-UHFFFAOYSA-N	0	0	194.238	0.238	10	30		ACEERN
CCCC(CC)N=NC1=NCC(=O)N1	863175500	583306667	/nfs/dbraw/zinc/30/66/67/583306667.db2.gz	IEMKKZUYKQKJJR-UHFFFAOYSA-N	0	0	196.254	0.628	10	30		ACEERN
C[C@H]1CC(=Nn2cccn2)CO1	863163992	583306676	/nfs/dbraw/zinc/30/66/76/583306676.db2.gz	VWQILNMBYONRKJ-ZETCQYMHSA-N	0	0	165.196	0.896	10	30		ACEERN
C[C@H]1OCCC1=Nn1cccn1	863164805	583306688	/nfs/dbraw/zinc/30/66/88/583306688.db2.gz	VSYXTZLQPFAWHY-SSDOTTSWSA-N	0	0	165.196	0.896	10	30		ACEERN
C[C@H]1CCCC1N=NC1=NCC(=O)N1	863175186	583306703	/nfs/dbraw/zinc/30/67/03/583306703.db2.gz	VECLLLFGJUIDCB-LURJTMIESA-N	0	0	194.238	0.238	10	30		ACEERN
COC[C@@H](C)C=Nn1cccn1	863164824	583306739	/nfs/dbraw/zinc/30/67/39/583306739.db2.gz	WEGQSPWPHLZZNT-QMMMGPOBSA-N	0	0	167.212	1.000	10	30		ACEERN
C[C@@H]1CC(=Nn2cccn2)CO1	863163991	583306813	/nfs/dbraw/zinc/30/68/13/583306813.db2.gz	VWQILNMBYONRKJ-SSDOTTSWSA-N	0	0	165.196	0.896	10	30		ACEERN
CC(=Nn1cccn1)c1cn(C)nn1	863163884	583306834	/nfs/dbraw/zinc/30/68/34/583306834.db2.gz	SDPJUFNEPDBECO-UHFFFAOYSA-N	0	0	190.210	0.284	10	30		ACEERN
CCC(N=NC1=NCC(=O)N1)C1CC1	863174980	583306957	/nfs/dbraw/zinc/30/69/57/583306957.db2.gz	LJXSRXQGDLXVFK-UHFFFAOYSA-N	0	0	194.238	0.238	10	30		ACEERN
CC#CC(=O)N[C@H]1CO[C@@H](C2CC2)C1	863285425	583307064	/nfs/dbraw/zinc/30/70/64/583307064.db2.gz	REXABKWGWFBMOH-NXEZZACHSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC[C@H](COC)NC(=S)NC	863251605	583307102	/nfs/dbraw/zinc/30/71/02/583307102.db2.gz	RXYLJRPHFKGCFU-SSDOTTSWSA-N	0	0	186.280	0.119	10	30		ACEERN
CC#CC(=O)N[C@@H]1CO[C@H](C2CC2)C1	863285426	583307173	/nfs/dbraw/zinc/30/71/73/583307173.db2.gz	REXABKWGWFBMOH-UWVGGRQHSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC[C@@H](COC)NC(=S)NC	863251606	583307238	/nfs/dbraw/zinc/30/72/38/583307238.db2.gz	RXYLJRPHFKGCFU-ZETCQYMHSA-N	0	0	186.280	0.119	10	30		ACEERN
CCC(C)=Nn1ccc(=O)[nH]c1=O	863183893	583307309	/nfs/dbraw/zinc/30/73/09/583307309.db2.gz	PGHWLKMSLRUPNL-UHFFFAOYSA-N	0	0	181.195	0.583	10	30		ACEERN
CC#CC(=O)N[C@H]1CO[C@H](C2CC2)C1	863285428	583307315	/nfs/dbraw/zinc/30/73/15/583307315.db2.gz	REXABKWGWFBMOH-ZJUUUORDSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CCNC(=S)NC/C=C/C	863232513	583307349	/nfs/dbraw/zinc/30/73/49/583307349.db2.gz	UCXOTYDBXRUVHJ-HWKANZROSA-N	0	0	168.265	0.660	10	30		ACEERN
C[C@@H]1C[C@@H]1C=Nn1ccc(=O)[nH]c1=O	863185637	583307400	/nfs/dbraw/zinc/30/74/00/583307400.db2.gz	XYRHIVJVFGGZJQ-RNFRBKRXSA-N	0	0	193.206	0.439	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CCC[C@]2(CO)C1	863222526	583307460	/nfs/dbraw/zinc/30/74/60/583307460.db2.gz	NELQONUSVJLHSS-GXSJLCMTSA-N	0	0	193.246	0.241	10	30		ACEERN
C#CC[C@@H]1CCN(C(=S)NC)C1	863207321	583307471	/nfs/dbraw/zinc/30/74/71/583307471.db2.gz	VFQDIGUGHBFIKE-MRVPVSSYSA-N	0	0	182.292	0.836	10	30		ACEERN
C#CCNC(=S)NC/C=C\C	863232514	583307501	/nfs/dbraw/zinc/30/75/01/583307501.db2.gz	UCXOTYDBXRUVHJ-HYXAFXHYSA-N	0	0	168.265	0.660	10	30		ACEERN
CCC(CC)=Nn1ccc(=O)[nH]c1=O	863184419	583307570	/nfs/dbraw/zinc/30/75/70/583307570.db2.gz	XSBBWIWMMGLZAP-UHFFFAOYSA-N	0	0	195.222	0.973	10	30		ACEERN
CC#CC(=O)N[C@@H]1CO[C@@H](C2CC2)C1	863285427	583307578	/nfs/dbraw/zinc/30/75/78/583307578.db2.gz	REXABKWGWFBMOH-VHSXEESVSA-N	0	0	193.246	0.693	10	30		ACEERN
C=CCNC(=S)NCC1COC1	863237514	583307611	/nfs/dbraw/zinc/30/76/11/583307611.db2.gz	HFQHAINPUFBSJE-UHFFFAOYSA-N	0	0	186.280	0.283	10	30		ACEERN
C[C@H]1C[C@H]1C=Nn1ccc(=O)[nH]c1=O	863185635	583307690	/nfs/dbraw/zinc/30/76/90/583307690.db2.gz	XYRHIVJVFGGZJQ-BQBZGAKWSA-N	0	0	193.206	0.439	10	30		ACEERN
C[C@H]1C[C@@H]1C=Nn1ccc(=O)[nH]c1=O	863185636	583307741	/nfs/dbraw/zinc/30/77/41/583307741.db2.gz	XYRHIVJVFGGZJQ-NKWVEPMBSA-N	0	0	193.206	0.439	10	30		ACEERN
O=c1ccn(N=C2CCCC2)c(=O)[nH]1	863184403	583307750	/nfs/dbraw/zinc/30/77/50/583307750.db2.gz	XOKXVZJJENKBCB-UHFFFAOYSA-N	0	0	193.206	0.727	10	30		ACEERN
C#CC[C@H]1CCN(C(=S)NC)C1	863207328	583307723	/nfs/dbraw/zinc/30/77/23/583307723.db2.gz	VFQDIGUGHBFIKE-QMMMGPOBSA-N	0	0	182.292	0.836	10	30		ACEERN
C#CCCCCC(=O)NCC1COC1	863353319	583308731	/nfs/dbraw/zinc/30/87/31/583308731.db2.gz	AGEKIHLOAHHEOC-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
N#CC1(Cn2ncc([N+](=O)[O-])n2)CC1	863373864	583308740	/nfs/dbraw/zinc/30/87/40/583308740.db2.gz	GBHYSNYKZSSNBE-UHFFFAOYSA-N	0	0	193.166	0.490	10	30		ACEERN
C#CCNc1cc(OC)n[nH]1	863356102	583308745	/nfs/dbraw/zinc/30/87/45/583308745.db2.gz	DJQVDWPVEVDDMY-UHFFFAOYSA-N	0	0	151.169	0.463	10	30		ACEERN
CC(C)(C)C#CC(=O)NCC1COC1	863355894	583308814	/nfs/dbraw/zinc/30/88/14/583308814.db2.gz	POPOUTCEDIBDAU-UHFFFAOYSA-N	0	0	195.262	0.799	10	30		ACEERN
C=CCCn1ncc([N+](=O)[O-])n1	863370855	583308821	/nfs/dbraw/zinc/30/88/21/583308821.db2.gz	HSNMVBDNWJDHNX-UHFFFAOYSA-N	0	0	168.156	0.762	10	30		ACEERN
C#CCC(C)(C)C(=O)NCC1COC1	863353636	583308853	/nfs/dbraw/zinc/30/88/53/583308853.db2.gz	HMNBZIPGSUDFEU-UHFFFAOYSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCCCn1ncc([N+](=O)[O-])n1	863372565	583308875	/nfs/dbraw/zinc/30/88/75/583308875.db2.gz	VZOTXWPCERNNJE-UHFFFAOYSA-N	0	0	180.167	0.600	10	30		ACEERN
CC#CCCn1ncc([N+](=O)[O-])n1	863374046	583308879	/nfs/dbraw/zinc/30/88/79/583308879.db2.gz	ISZNRPGLVJRJPQ-UHFFFAOYSA-N	0	0	180.167	0.600	10	30		ACEERN
CC#CCn1ncc([N+](=O)[O-])n1	863374657	583308976	/nfs/dbraw/zinc/30/89/76/583308976.db2.gz	VOUFHLVEFDWMNB-UHFFFAOYSA-N	0	0	166.140	0.210	10	30		ACEERN
C#CC(=O)Nc1cc(C)nn1CC	863377090	583309015	/nfs/dbraw/zinc/30/90/15/583309015.db2.gz	FVZOLEPRYHGPGN-UHFFFAOYSA-N	0	0	177.207	0.783	10	30		ACEERN
C#CCCn1ncc([N+](=O)[O-])n1	863374740	583309025	/nfs/dbraw/zinc/30/90/25/583309025.db2.gz	WUDXCPUOMVCKDK-UHFFFAOYSA-N	0	0	166.140	0.210	10	30		ACEERN
CC(C)C#CC(=O)NCC1COC1	863354882	583309081	/nfs/dbraw/zinc/30/90/81/583309081.db2.gz	HARLNOONVHWAHT-UHFFFAOYSA-N	0	0	181.235	0.408	10	30		ACEERN
C=CCOCCn1ncc([N+](=O)[O-])n1	863372341	583309169	/nfs/dbraw/zinc/30/91/69/583309169.db2.gz	SAQGEJZJAUEIMY-UHFFFAOYSA-N	0	0	198.182	0.389	10	30		ACEERN
C=C(C)Cn1ncc([N+](=O)[O-])n1	863374813	583309223	/nfs/dbraw/zinc/30/92/23/583309223.db2.gz	YFIUAOMUTYSSEJ-UHFFFAOYSA-N	0	0	168.156	0.762	10	30		ACEERN
CCCCON=C(N)c1ccncn1	863487471	583310723	/nfs/dbraw/zinc/31/07/23/583310723.db2.gz	QAHPZOVUNTWBJO-UHFFFAOYSA-N	0	0	194.238	0.914	10	30		ACEERN
C#CC[C@@H]1CCN(S(C)(=O)=O)C1	863414711	583309708	/nfs/dbraw/zinc/30/97/08/583309708.db2.gz	FCCXALJPDLVRNL-MRVPVSSYSA-N	0	0	187.264	0.291	10	30		ACEERN
C#CC[C@H]1CCN(S(C)(=O)=O)C1	863414712	583310099	/nfs/dbraw/zinc/31/00/99/583310099.db2.gz	FCCXALJPDLVRNL-QMMMGPOBSA-N	0	0	187.264	0.291	10	30		ACEERN
NC(=NOC1CCC1)c1ccncn1	863486689	583310813	/nfs/dbraw/zinc/31/08/13/583310813.db2.gz	CNJZGHHIXCNXOA-UHFFFAOYSA-N	0	0	192.222	0.666	10	30		ACEERN
C#CC[C@@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O	863534489	583310819	/nfs/dbraw/zinc/31/08/19/583310819.db2.gz	DWFXKCXTPINFOY-GJMOJQLCSA-N	0	0	192.218	0.339	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C/C=C/C)C1=O	863532914	583310840	/nfs/dbraw/zinc/31/08/40/583310840.db2.gz	NBQHCPUVAKNCNP-WGAJWPLOSA-N	0	0	192.218	0.506	10	30		ACEERN
CC(C)ON=C(N)c1ccncn1	863486609	583310952	/nfs/dbraw/zinc/31/09/52/583310952.db2.gz	BCSFNZDVQPKJGK-UHFFFAOYSA-N	0	0	180.211	0.522	10	30		ACEERN
CC(C)CON=C(N)c1ccncn1	863488045	583311085	/nfs/dbraw/zinc/31/10/85/583311085.db2.gz	DGOUPRIWHCSHCY-UHFFFAOYSA-N	0	0	194.238	0.770	10	30		ACEERN
C=CCONC[C@@H](O)CC1(C#N)CC1	863557738	583311172	/nfs/dbraw/zinc/31/11/72/583311172.db2.gz	QELZFNDMYDVQNU-VIFPVBQESA-N	0	0	196.250	0.748	10	30		ACEERN
C=CCONC[C@H](O)CC1(C#N)CC1	863557737	583311206	/nfs/dbraw/zinc/31/12/06/583311206.db2.gz	QELZFNDMYDVQNU-SECBINFHSA-N	0	0	196.250	0.748	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C/C=C\C)C1=O	863532912	583311252	/nfs/dbraw/zinc/31/12/52/583311252.db2.gz	NBQHCPUVAKNCNP-QIUOEGRZSA-N	0	0	192.218	0.506	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C/C=C/C)C1=O	863532913	583311258	/nfs/dbraw/zinc/31/12/58/583311258.db2.gz	NBQHCPUVAKNCNP-RYEJSQLPSA-N	0	0	192.218	0.506	10	30		ACEERN
C#CC[C@H]1NC(=O)N([C@@H]2C[C@H]2C)C1=O	863534486	583311281	/nfs/dbraw/zinc/31/12/81/583311281.db2.gz	DWFXKCXTPINFOY-BWZBUEFSSA-N	0	0	192.218	0.339	10	30		ACEERN
CCON=C(N)c1ccncn1	863488271	583311292	/nfs/dbraw/zinc/31/12/92/583311292.db2.gz	LUWNGUWQIKXHML-UHFFFAOYSA-N	0	0	166.184	0.133	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C/C=C\C)C1=O	863532911	583311329	/nfs/dbraw/zinc/31/13/29/583311329.db2.gz	NBQHCPUVAKNCNP-NHLYECAPSA-N	0	0	192.218	0.506	10	30		ACEERN
NC(=NOCC1CC1)c1ccncn1	863488049	583311388	/nfs/dbraw/zinc/31/13/88/583311388.db2.gz	DKWXKBVGBJGPQT-UHFFFAOYSA-N	0	0	192.222	0.524	10	30		ACEERN
C=CCN1CC(=O)N([C@@H]2C[C@H]2C)C1=O	863536684	583311394	/nfs/dbraw/zinc/31/13/94/583311394.db2.gz	YMEHXBNYSIXACS-HTQZYQBOSA-N	0	0	194.234	0.845	10	30		ACEERN
COC(=O)C1=CC[C@@H](NCCC#N)C1	863573918	583311997	/nfs/dbraw/zinc/31/19/97/583311997.db2.gz	ZETUTASORBZIIM-SECBINFHSA-N	0	0	194.234	0.751	10	30		ACEERN
COC(=O)C1=CC[C@H](NCCC#N)C1	863573924	583312343	/nfs/dbraw/zinc/31/23/43/583312343.db2.gz	ZETUTASORBZIIM-VIFPVBQESA-N	0	0	194.234	0.751	10	30		ACEERN
C#CCONC(=O)CCc1cn[nH]c1	863918337	583312696	/nfs/dbraw/zinc/31/26/96/583312696.db2.gz	DSMFXPBWPZCGFJ-UHFFFAOYSA-N	0	0	193.206	0.023	10	30		ACEERN
CC#CC(=O)NC[C@H]1C[C@@H](OC)C1	863772858	583312756	/nfs/dbraw/zinc/31/27/56/583312756.db2.gz	XGIVGAVJSZBFEB-DTORHVGOSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCO[N-]C(=O)C[N@@H+](C)C1CCC1	863918344	583312788	/nfs/dbraw/zinc/31/27/88/583312788.db2.gz	DZVSJJIDBYUGBL-UHFFFAOYSA-N	0	0	196.250	0.152	10	30		ACEERN
C[C@@]1(Br)C[C@H]1C(=O)NO	863856774	583312875	/nfs/dbraw/zinc/31/28/75/583312875.db2.gz	NLEGUGTXVYLATR-WVZVXSGGSA-N	0	0	194.028	0.665	10	30		ACEERN
CCc1[nH]nc(Cl)c1C(=O)NO	863856803	583312913	/nfs/dbraw/zinc/31/29/13/583312913.db2.gz	OWIYTFIKAMAPBS-UHFFFAOYSA-N	0	0	189.602	0.745	10	30		ACEERN
CC#CC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	863733613	583312925	/nfs/dbraw/zinc/31/29/25/583312925.db2.gz	SBNJMDYLZBDAOI-IQJOONFLSA-N	0	0	193.246	0.382	10	30		ACEERN
C#CC[C@H](CCOC)NC(=O)C#C	863790084	583312935	/nfs/dbraw/zinc/31/29/35/583312935.db2.gz	AEPAWVKFXWIPJY-SECBINFHSA-N	0	0	179.219	0.164	10	30		ACEERN
C#CC[C@@H](CCOC)NC(=O)C#C	863790085	583312950	/nfs/dbraw/zinc/31/29/50/583312950.db2.gz	AEPAWVKFXWIPJY-VIFPVBQESA-N	0	0	179.219	0.164	10	30		ACEERN
CCO[C@H](C(=O)NO)C(C)C	863857012	583313072	/nfs/dbraw/zinc/31/30/72/583313072.db2.gz	XPHNZGRIJUZFCL-LURJTMIESA-N	0	0	161.201	0.553	10	30		ACEERN
C[C@@]1(Br)C[C@@H]1C(=O)NO	863856771	583313172	/nfs/dbraw/zinc/31/31/72/583313172.db2.gz	NLEGUGTXVYLATR-NQXXGFSBSA-N	0	0	194.028	0.665	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C1(F)CC1	863806165	583313237	/nfs/dbraw/zinc/31/32/37/583313237.db2.gz	CTIFHVCOLUGPRR-QMMMGPOBSA-N	0	0	199.225	0.643	10	30		ACEERN
CCO[C@@H](C(=O)NO)C(C)C	863857013	583313239	/nfs/dbraw/zinc/31/32/39/583313239.db2.gz	XPHNZGRIJUZFCL-ZCFIWIBFSA-N	0	0	161.201	0.553	10	30		ACEERN
C[C@]1(Br)C[C@H]1C(=O)NO	863856772	583313242	/nfs/dbraw/zinc/31/32/42/583313242.db2.gz	NLEGUGTXVYLATR-UCORVYFPSA-N	0	0	194.028	0.665	10	30		ACEERN
C[C@]1(Br)C[C@@H]1C(=O)NO	863856773	583313278	/nfs/dbraw/zinc/31/32/78/583313278.db2.gz	NLEGUGTXVYLATR-WUJLRWPWSA-N	0	0	194.028	0.665	10	30		ACEERN
CON=CC(=O)NC1(C(F)F)CC1	863914192	583313289	/nfs/dbraw/zinc/31/32/89/583313289.db2.gz	IPKZOMPFZUZQSN-UHFFFAOYSA-N	0	0	192.165	0.533	10	30		ACEERN
COC(=O)c1oc(C(=O)NO)cc1C	863856861	583313319	/nfs/dbraw/zinc/31/33/19/583313319.db2.gz	QYWIYZZNMFOBHO-UHFFFAOYSA-N	0	0	199.162	0.494	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@H]1C[C@@H]1C	863801710	583313398	/nfs/dbraw/zinc/31/33/98/583313398.db2.gz	FSRXYNOIQSFUEO-GUBZILKMSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C1(F)CC1	863806164	583313404	/nfs/dbraw/zinc/31/34/04/583313404.db2.gz	CTIFHVCOLUGPRR-MRVPVSSYSA-N	0	0	199.225	0.643	10	30		ACEERN
CN(OCC(F)(F)F)C(=O)CC#N	863845086	583313406	/nfs/dbraw/zinc/31/34/06/583313406.db2.gz	PSKHSIGABLJBIK-UHFFFAOYSA-N	0	0	196.128	0.852	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)[C@@H]1C[C@H]1C	863803049	583313469	/nfs/dbraw/zinc/31/34/69/583313469.db2.gz	FSRXYNOIQSFUEO-KXUCPTDWSA-N	0	0	195.262	0.797	10	30		ACEERN
C#CCNC(=O)C1(CF)CCOCC1	863946777	583314153	/nfs/dbraw/zinc/31/41/53/583314153.db2.gz	MOTUMEJXXNDENM-UHFFFAOYSA-N	0	0	199.225	0.502	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N1CC(CC#N)C1	864067896	583314672	/nfs/dbraw/zinc/31/46/72/583314672.db2.gz	LTSYPCHZWVXRNJ-GKQMSVHHSA-N	0	0	194.234	0.295	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N1CC(CC#N)C1	864067901	583314749	/nfs/dbraw/zinc/31/47/49/583314749.db2.gz	LTSYPCHZWVXRNJ-XADBCAIWSA-N	0	0	194.234	0.295	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N1CC(CC#N)C1	864067898	583314770	/nfs/dbraw/zinc/31/47/70/583314770.db2.gz	LTSYPCHZWVXRNJ-HPOULIHZSA-N	0	0	194.234	0.295	10	30		ACEERN
C=CCNc1nnc(COC)o1	863980372	583315088	/nfs/dbraw/zinc/31/50/88/583315088.db2.gz	HXOAUWAZXNUBOK-UHFFFAOYSA-N	0	0	169.184	0.814	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N1CC(CC#N)C1	864067900	583315237	/nfs/dbraw/zinc/31/52/37/583315237.db2.gz	LTSYPCHZWVXRNJ-PKRMOACSSA-N	0	0	194.234	0.295	10	30		ACEERN
C#CCC1(NC(=O)NC)CCOCC1	864248193	583316008	/nfs/dbraw/zinc/31/60/08/583316008.db2.gz	MDEFAJADURPUTO-UHFFFAOYSA-N	0	0	196.250	0.488	10	30		ACEERN
C=CCN1CCN(OC)CC1	204616305	583316234	/nfs/dbraw/zinc/31/62/34/583316234.db2.gz	BPXSRIACDYCHKM-UHFFFAOYSA-N	0	0	156.229	0.351	10	30		ACEERN
CCNC(=O)[C@]1(C#N)CCCOC1	864416962	583316444	/nfs/dbraw/zinc/31/64/44/583316444.db2.gz	NMWNRXUBXIMQGK-VIFPVBQESA-N	0	0	182.223	0.443	10	30		ACEERN
C#CCNC(=O)N[C@H](CC)C[C@@H](C)O	864426852	583316470	/nfs/dbraw/zinc/31/64/70/583316470.db2.gz	BBZUUMWKGNBVTF-RKDXNWHRSA-N	0	0	198.266	0.468	10	30		ACEERN
C=CCNC(=O)[C@@]1(C#N)CCCOC1	864420583	583316475	/nfs/dbraw/zinc/31/64/75/583316475.db2.gz	ORGMFPBCXAPGGE-SNVBAGLBSA-N	0	0	194.234	0.609	10	30		ACEERN
N#C[C@@]1(C(=O)NC2CC2)CCCOC1	864428546	583316493	/nfs/dbraw/zinc/31/64/93/583316493.db2.gz	VSSPEZPUIPOWHX-JTQLQIEISA-N	0	0	194.234	0.585	10	30		ACEERN
C#CCNC(=O)N1OC2CCC1CC2	864427561	583316549	/nfs/dbraw/zinc/31/65/49/583316549.db2.gz	SCMFPEWREAMQNQ-UHFFFAOYSA-N	0	0	194.234	0.888	10	30		ACEERN
C#CCNC(=O)N[C@@H](CC)C[C@@H](C)O	864426849	583316710	/nfs/dbraw/zinc/31/67/10/583316710.db2.gz	BBZUUMWKGNBVTF-BDAKNGLRSA-N	0	0	198.266	0.468	10	30		ACEERN
C#CCNC(=O)N[C@@H](CC)C[C@H](C)O	864426851	583316805	/nfs/dbraw/zinc/31/68/05/583316805.db2.gz	BBZUUMWKGNBVTF-IUCAKERBSA-N	0	0	198.266	0.468	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@H](SC)C1	864415852	583316828	/nfs/dbraw/zinc/31/68/28/583316828.db2.gz	UJFPRJGAWWUKGK-ZKCHVHJHSA-N	0	0	198.291	0.813	10	30		ACEERN
C#CCNC(=O)N(CC)OCC	864426995	583316848	/nfs/dbraw/zinc/31/68/48/583316848.db2.gz	FWYQCGSOEICRBZ-UHFFFAOYSA-N	0	0	170.212	0.603	10	30		ACEERN
C#CCNC(=O)N[C@H](CC)C[C@H](C)O	864426850	583316849	/nfs/dbraw/zinc/31/68/49/583316849.db2.gz	BBZUUMWKGNBVTF-DTWKUNHWSA-N	0	0	198.266	0.468	10	30		ACEERN
CCNC(=O)c1coc(C#N)c1	864417293	583316984	/nfs/dbraw/zinc/31/69/84/583316984.db2.gz	GRNXVUOXYLTCKL-UHFFFAOYSA-N	0	0	164.164	0.901	10	30		ACEERN
N#C[C@]1(C(=O)NC2CC2)CCCOC1	864428557	583317012	/nfs/dbraw/zinc/31/70/12/583317012.db2.gz	VSSPEZPUIPOWHX-SNVBAGLBSA-N	0	0	194.234	0.585	10	30		ACEERN
CCNC(=O)[C@@]1(C#N)CCCOC1	864416861	583317017	/nfs/dbraw/zinc/31/70/17/583317017.db2.gz	NMWNRXUBXIMQGK-SECBINFHSA-N	0	0	182.223	0.443	10	30		ACEERN
C=CCNC(=O)[C@]1(C#N)CCCOC1	864420580	583317031	/nfs/dbraw/zinc/31/70/31/583317031.db2.gz	ORGMFPBCXAPGGE-JTQLQIEISA-N	0	0	194.234	0.609	10	30		ACEERN
C=CCn1cc([C@H]2CCOC2)nn1	864625747	583319659	/nfs/dbraw/zinc/31/96/59/583319659.db2.gz	QKTTYXNNQCQKIG-QMMMGPOBSA-N	0	0	179.223	0.968	10	30		ACEERN
N#C[C@]1(C(=O)N2CCC2)CCCOC1	864607857	583319860	/nfs/dbraw/zinc/31/98/60/583319860.db2.gz	FJEHZZUWQZZAPK-SNVBAGLBSA-N	0	0	194.234	0.539	10	30		ACEERN
C#CCNC(=O)/C(F)=C\CC	864550532	583319967	/nfs/dbraw/zinc/31/99/67/583319967.db2.gz	KTWXWGGHUZFQAC-FNORWQNLSA-N	0	0	155.172	0.999	10	30		ACEERN
C#CCNC(=O)[C@H](C)c1ccncc1	864551126	583320031	/nfs/dbraw/zinc/32/00/31/583320031.db2.gz	SNDBOAOHQNIKIB-SECBINFHSA-N	0	0	188.230	0.935	10	30		ACEERN
C#CCNC(=O)C1CCN(OC)CC1	864550710	583320035	/nfs/dbraw/zinc/32/00/35/583320035.db2.gz	NTCNJJGVRMZNQP-UHFFFAOYSA-N	0	0	196.250	0.009	10	30		ACEERN
C=CCn1cc([C@@H]2CCOC2)nn1	864625746	583320052	/nfs/dbraw/zinc/32/00/52/583320052.db2.gz	QKTTYXNNQCQKIG-MRVPVSSYSA-N	0	0	179.223	0.968	10	30		ACEERN
C#CCNC(=O)C1(C#N)CC2(CC2)C1	864550269	583320062	/nfs/dbraw/zinc/32/00/62/583320062.db2.gz	GQNQRPDIAVTPNN-UHFFFAOYSA-N	0	0	188.230	0.820	10	30		ACEERN
C#CCNC(=O)[C@]1(C#N)CCCOC1	864551564	583320074	/nfs/dbraw/zinc/32/00/74/583320074.db2.gz	ZLWXEYUHESBXOD-JTQLQIEISA-N	0	0	192.218	0.056	10	30		ACEERN
C#CCNC(=O)[C@@H](C)c1ccncc1	864551128	583320085	/nfs/dbraw/zinc/32/00/85/583320085.db2.gz	SNDBOAOHQNIKIB-VIFPVBQESA-N	0	0	188.230	0.935	10	30		ACEERN
C#CCNC(=O)/C(F)=C/CC	864550531	583320203	/nfs/dbraw/zinc/32/02/03/583320203.db2.gz	KTWXWGGHUZFQAC-ALCCZGGFSA-N	0	0	155.172	0.999	10	30		ACEERN
C#CCNC(=O)[C@@]1(C#N)CCCOC1	864551565	583320346	/nfs/dbraw/zinc/32/03/46/583320346.db2.gz	ZLWXEYUHESBXOD-SNVBAGLBSA-N	0	0	192.218	0.056	10	30		ACEERN
C#CCNC(=O)CC1CSC1	864550731	583320360	/nfs/dbraw/zinc/32/03/60/583320360.db2.gz	OQRADEQOOFWQSP-UHFFFAOYSA-N	0	0	169.249	0.489	10	30		ACEERN
N#C[C@@]1(C(=O)N2CCC2)CCCOC1	864607856	583320369	/nfs/dbraw/zinc/32/03/69/583320369.db2.gz	FJEHZZUWQZZAPK-JTQLQIEISA-N	0	0	194.234	0.539	10	30		ACEERN
CN(C)C(=O)c1coc(C#N)c1	864730759	583320625	/nfs/dbraw/zinc/32/06/25/583320625.db2.gz	NKDBOFHQIVGGQH-UHFFFAOYSA-N	0	0	164.164	0.853	10	30		ACEERN
CON(C)C(=O)[C@]1(C#N)CCCOC1	864686446	583320777	/nfs/dbraw/zinc/32/07/77/583320777.db2.gz	OMVVIJQBFJDKNX-VIFPVBQESA-N	0	0	198.222	0.327	10	30		ACEERN
CCONC(=O)c1coc(C#N)c1	864690675	583321026	/nfs/dbraw/zinc/32/10/26/583321026.db2.gz	UXFHSWJPFIVLAC-UHFFFAOYSA-N	0	0	180.163	0.833	10	30		ACEERN
CON(C)C(=O)[C@@]1(C#N)CCCOC1	864686445	583321070	/nfs/dbraw/zinc/32/10/70/583321070.db2.gz	OMVVIJQBFJDKNX-SECBINFHSA-N	0	0	198.222	0.327	10	30		ACEERN
CON(C)C(=O)c1coc(C#N)c1	864686497	583321312	/nfs/dbraw/zinc/32/13/12/583321312.db2.gz	PXQRTDUYDPQBHP-UHFFFAOYSA-N	0	0	180.163	0.785	10	30		ACEERN
C[C@H](CO)NC(=O)c1coc(C#N)c1	864818420	583321658	/nfs/dbraw/zinc/32/16/58/583321658.db2.gz	BVYIJIQHKJAJJB-ZCFIWIBFSA-N	0	0	194.190	0.262	10	30		ACEERN
CCN(C)C(=O)[C@]1(C#N)CCCOC1	864811410	583321685	/nfs/dbraw/zinc/32/16/85/583321685.db2.gz	PWNJLRXKKJPUSE-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@H](O)CNC(=O)c1coc(C#N)c1	864814977	583321703	/nfs/dbraw/zinc/32/17/03/583321703.db2.gz	RLGKLGWWFDOMQY-LURJTMIESA-N	0	0	194.190	0.262	10	30		ACEERN
C[C@@H](O)CNC(=O)c1coc(C#N)c1	864814984	583321747	/nfs/dbraw/zinc/32/17/47/583321747.db2.gz	RLGKLGWWFDOMQY-ZCFIWIBFSA-N	0	0	194.190	0.262	10	30		ACEERN
CN(CCO)C(=O)c1coc(C#N)c1	864813626	583321830	/nfs/dbraw/zinc/32/18/30/583321830.db2.gz	NIPNLCHEOPZSIJ-UHFFFAOYSA-N	0	0	194.190	0.216	10	30		ACEERN
N#Cc1cc(C(=O)NCCCO)co1	864813426	583322181	/nfs/dbraw/zinc/32/21/81/583322181.db2.gz	JDPGCTBXLCCACA-UHFFFAOYSA-N	0	0	194.190	0.263	10	30		ACEERN
CCN(C)C(=O)[C@@]1(C#N)CCCOC1	864811420	583322228	/nfs/dbraw/zinc/32/22/28/583322228.db2.gz	PWNJLRXKKJPUSE-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](CO)NC(=O)c1coc(C#N)c1	864818419	583322234	/nfs/dbraw/zinc/32/22/34/583322234.db2.gz	BVYIJIQHKJAJJB-LURJTMIESA-N	0	0	194.190	0.262	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CCC(=O)O1	864992016	583322545	/nfs/dbraw/zinc/32/25/45/583322545.db2.gz	BQFULZMZJPWVPO-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
COC/C=C/C(=O)N(CC#N)CC#N	865077285	583323476	/nfs/dbraw/zinc/32/34/76/583323476.db2.gz	DUKHHRVEIGYNPA-NSCUHMNNSA-N	0	0	193.206	0.065	10	30		ACEERN
CC/C=C(/F)C(=O)NCC#N	865078349	583323966	/nfs/dbraw/zinc/32/39/66/583323966.db2.gz	VRPSAKVMTVEUCH-ZZXKWVIFSA-N	0	0	156.160	0.890	10	30		ACEERN
COC/C=C\C(=O)N(CC#N)CC#N	865077284	583323988	/nfs/dbraw/zinc/32/39/88/583323988.db2.gz	DUKHHRVEIGYNPA-IHWYPQMZSA-N	0	0	193.206	0.065	10	30		ACEERN
CC/C=C(\F)C(=O)NCC#N	865078348	583323996	/nfs/dbraw/zinc/32/39/96/583323996.db2.gz	VRPSAKVMTVEUCH-UTCJRWHESA-N	0	0	156.160	0.890	10	30		ACEERN
C=CCSCCc1nnnn1C	865279361	583324003	/nfs/dbraw/zinc/32/40/03/583324003.db2.gz	IOPXNFRLYUNUPD-UHFFFAOYSA-N	0	0	184.268	0.672	10	30		ACEERN
C#CCNC(=S)NCC(C)(C)F	865242318	583324007	/nfs/dbraw/zinc/32/40/07/583324007.db2.gz	PYXPUIFIDUNMDY-UHFFFAOYSA-N	0	0	188.271	0.832	10	30		ACEERN
C#CCCCCCn1cnn(C)c1=O	865363462	583324453	/nfs/dbraw/zinc/32/44/53/583324453.db2.gz	WAOZLCDDMSHZEU-UHFFFAOYSA-N	0	0	193.250	0.775	10	30		ACEERN
C=C(C)C[C@@H]1NC(=O)N(OCC)C1=O	865306563	583324505	/nfs/dbraw/zinc/32/45/05/583324505.db2.gz	DXAGPHODQRBUMW-ZETCQYMHSA-N	0	0	198.222	0.825	10	30		ACEERN
C=CCOCSc1nnnn1C	865342099	583324684	/nfs/dbraw/zinc/32/46/84/583324684.db2.gz	DUNYQMPLZFQEPU-UHFFFAOYSA-N	0	0	186.240	0.462	10	30		ACEERN
C=C(C)C[C@H]1NC(=O)N(OCC)C1=O	865306562	583324726	/nfs/dbraw/zinc/32/47/26/583324726.db2.gz	DXAGPHODQRBUMW-SSDOTTSWSA-N	0	0	198.222	0.825	10	30		ACEERN
Cn1nnnc1CCSCCC#N	865371128	583325285	/nfs/dbraw/zinc/32/52/85/583325285.db2.gz	UMLRJRHIKVHECG-UHFFFAOYSA-N	0	0	197.267	0.399	10	30		ACEERN
COC/C=C\C(=O)N[C@H](C#N)C1CC1	865634277	583326915	/nfs/dbraw/zinc/32/69/15/583326915.db2.gz	AGOCAEIBNMQXMK-PKRMOACSSA-N	0	0	194.234	0.607	10	30		ACEERN
C=CC[C@H](CO)Nc1ccc(F)nn1	865676283	583326932	/nfs/dbraw/zinc/32/69/32/583326932.db2.gz	GVSNLFWNPRUJES-SSDOTTSWSA-N	0	0	197.213	0.965	10	30		ACEERN
COC/C=C/C(=O)N[C@H](C#N)C1CC1	865634275	583326951	/nfs/dbraw/zinc/32/69/51/583326951.db2.gz	AGOCAEIBNMQXMK-GKQMSVHHSA-N	0	0	194.234	0.607	10	30		ACEERN
C=CC[C@@H](CO)Nc1ccc(F)nn1	865676284	583327245	/nfs/dbraw/zinc/32/72/45/583327245.db2.gz	GVSNLFWNPRUJES-ZETCQYMHSA-N	0	0	197.213	0.965	10	30		ACEERN
COC/C=C\C(=O)N[C@@H](C#N)C1CC1	865634278	583327311	/nfs/dbraw/zinc/32/73/11/583327311.db2.gz	AGOCAEIBNMQXMK-XADBCAIWSA-N	0	0	194.234	0.607	10	30		ACEERN
COC/C=C/C(=O)N[C@@H](C#N)C1CC1	865634276	583327355	/nfs/dbraw/zinc/32/73/55/583327355.db2.gz	AGOCAEIBNMQXMK-HPOULIHZSA-N	0	0	194.234	0.607	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1CCC(=O)O1	865836911	583328071	/nfs/dbraw/zinc/32/80/71/583328071.db2.gz	XGYALRRMDSQWGJ-SSDOTTSWSA-N	0	0	195.218	0.220	10	30		ACEERN
C#C[C@H](C)N(C)c1nc(C)nc(N)n1	865731491	583328524	/nfs/dbraw/zinc/32/85/24/583328524.db2.gz	PUFYLIBYQSRNLP-LURJTMIESA-N	0	0	191.238	0.220	10	30		ACEERN
C#C[C@@H](C)N(C)c1nc(C)nc(N)n1	865731492	583328594	/nfs/dbraw/zinc/32/85/94/583328594.db2.gz	PUFYLIBYQSRNLP-ZCFIWIBFSA-N	0	0	191.238	0.220	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H]1CCC(=O)O1	865926347	583328798	/nfs/dbraw/zinc/32/87/98/583328798.db2.gz	VHEFOFOSYLCSIN-HTQZYQBOSA-N	0	0	197.234	0.773	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H]1CCC(=O)O1	865926348	583328881	/nfs/dbraw/zinc/32/88/81/583328881.db2.gz	VHEFOFOSYLCSIN-JGVFFNPUSA-N	0	0	197.234	0.773	10	30		ACEERN
C#CCNC(=O)c1nnc(C2CC2)o1	865894313	583328905	/nfs/dbraw/zinc/32/89/05/583328905.db2.gz	QTOKIGMPDLOTKR-UHFFFAOYSA-N	0	0	191.190	0.310	10	30		ACEERN
C#CCCNC(=O)CC1CSC1	865851949	583329270	/nfs/dbraw/zinc/32/92/70/583329270.db2.gz	MEEXDZLYRFQFNL-UHFFFAOYSA-N	0	0	183.276	0.879	10	30		ACEERN
C#CCN(CC#C)C(=O)C1CSC1	866243311	583329669	/nfs/dbraw/zinc/32/96/69/583329669.db2.gz	PWKNYAIDSBQRFD-UHFFFAOYSA-N	0	0	193.271	0.444	10	30		ACEERN
C#CCSCC(=O)OCC#CC	885898338	583330109	/nfs/dbraw/zinc/33/01/09/583330109.db2.gz	DJSBSUHOIUGHAT-UHFFFAOYSA-N	0	0	182.244	0.919	10	30		ACEERN
C#CCCCNC(=O)[C@H]1CCC(=O)O1	866133411	583330336	/nfs/dbraw/zinc/33/03/36/583330336.db2.gz	JAWXCVZUVSONBI-MRVPVSSYSA-N	0	0	195.218	0.222	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](O)c1c[nH]cn1	866502842	583331501	/nfs/dbraw/zinc/33/15/01/583331501.db2.gz	KYOBTSPRVAGECC-POYBYMJQSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](O)c1c[nH]cn1	866502840	583331589	/nfs/dbraw/zinc/33/15/89/583331589.db2.gz	KYOBTSPRVAGECC-HTRCEHHLSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](O)c1c[nH]cn1	866502844	583331824	/nfs/dbraw/zinc/33/18/24/583331824.db2.gz	KYOBTSPRVAGECC-XPUUQOCRSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](O)c1c[nH]cn1	866502843	583331866	/nfs/dbraw/zinc/33/18/66/583331866.db2.gz	KYOBTSPRVAGECC-SVRRBLITSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C(C)CNC(=O)/C=C\COC	867532022	583333154	/nfs/dbraw/zinc/33/31/54/583333154.db2.gz	GAAQTMMEURDMSZ-PLNGDYQASA-N	0	0	169.224	0.881	10	30		ACEERN
C#CCCOC(=O)NCc1cn[nH]c1	867550407	583333244	/nfs/dbraw/zinc/33/32/44/583333244.db2.gz	KSBZZVNOFMUKMY-UHFFFAOYSA-N	0	0	193.206	0.659	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC1CSC1	867501233	583333333	/nfs/dbraw/zinc/33/33/33/583333333.db2.gz	FCQYOJQSJFNIOW-SSDOTTSWSA-N	0	0	183.276	0.877	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)c1cnc[nH]1	867530726	583333345	/nfs/dbraw/zinc/33/33/45/583333345.db2.gz	CACNWAXARQDOJT-QMMMGPOBSA-N	0	0	195.222	0.088	10	30		ACEERN
C=C(C)CNC(=O)[C@H](O)c1c[nH]cn1	867532858	583333464	/nfs/dbraw/zinc/33/34/64/583333464.db2.gz	SRZVOSXRDNVYES-MRVPVSSYSA-N	0	0	195.222	0.135	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](O)c1c[nH]cn1	867532859	583333483	/nfs/dbraw/zinc/33/34/83/583333483.db2.gz	SRZVOSXRDNVYES-QMMMGPOBSA-N	0	0	195.222	0.135	10	30		ACEERN
C=C1CC(C)(C(=O)NOCCO)C1	867496088	583333561	/nfs/dbraw/zinc/33/35/61/583333561.db2.gz	ZDQCRKQKDZMPLM-UHFFFAOYSA-N	0	0	185.223	0.383	10	30		ACEERN
C#C[C@H](C)NC(=O)CC1CSC1	867501234	583333721	/nfs/dbraw/zinc/33/37/21/583333721.db2.gz	FCQYOJQSJFNIOW-ZETCQYMHSA-N	0	0	183.276	0.877	10	30		ACEERN
C=C(C)CNC(=O)/C=C/COC	867532023	583333754	/nfs/dbraw/zinc/33/37/54/583333754.db2.gz	GAAQTMMEURDMSZ-SNAWJCMRSA-N	0	0	169.224	0.881	10	30		ACEERN
C=CCN(C)C(=O)[C@H](O)c1cnc[nH]1	867530725	583333834	/nfs/dbraw/zinc/33/38/34/583333834.db2.gz	CACNWAXARQDOJT-MRVPVSSYSA-N	0	0	195.222	0.088	10	30		ACEERN
CCC(=O)N(CC#N)CCC(=O)OC	867739556	583334116	/nfs/dbraw/zinc/33/41/16/583334116.db2.gz	MDSRJFHEZCPPGD-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
C#CCN(C)C(=O)/C=C/COC	867727717	583334178	/nfs/dbraw/zinc/33/41/78/583334178.db2.gz	HUPIQLJGVMPHMW-AATRIKPKSA-N	0	0	167.208	0.281	10	30		ACEERN
C=CCCN(C)C(=O)[C@H]1CCC(=O)O1	867684414	583334257	/nfs/dbraw/zinc/33/42/57/583334257.db2.gz	OOJMXVSBIUAYIT-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCN(C(=O)CC)C1CSC1	867723183	583334287	/nfs/dbraw/zinc/33/42/87/583334287.db2.gz	ZDYJPKVVMZVSEU-UHFFFAOYSA-N	0	0	183.276	0.974	10	30		ACEERN
C#CCN(C(=O)N(C)C)C1CSC1	867722179	583334364	/nfs/dbraw/zinc/33/43/64/583334364.db2.gz	PTFSNPFYLGBCCK-UHFFFAOYSA-N	0	0	198.291	0.719	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H]1CCC(=O)O1	867771970	583334378	/nfs/dbraw/zinc/33/43/78/583334378.db2.gz	JNEXYRQCUOEIMA-HTQZYQBOSA-N	0	0	195.218	0.220	10	30		ACEERN
C#CCN(C(C)=O)C1CSC1	867722542	583334447	/nfs/dbraw/zinc/33/44/47/583334447.db2.gz	CPFAVNQRNQKHGX-UHFFFAOYSA-N	0	0	169.249	0.584	10	30		ACEERN
C#CCN(C)C(=O)/C=C\COC	867727718	583334496	/nfs/dbraw/zinc/33/44/96/583334496.db2.gz	HUPIQLJGVMPHMW-WAYWQWQTSA-N	0	0	167.208	0.281	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H]1CCC(=O)O1	867771971	583334534	/nfs/dbraw/zinc/33/45/34/583334534.db2.gz	JNEXYRQCUOEIMA-JGVFFNPUSA-N	0	0	195.218	0.220	10	30		ACEERN
C#CCN(C)C(=O)CC1CSC1	867727798	583334764	/nfs/dbraw/zinc/33/47/64/583334764.db2.gz	KZYXJUULUNCXAC-UHFFFAOYSA-N	0	0	183.276	0.831	10	30		ACEERN
C#CCN(C(=O)NCC)C1CSC1	867722228	583334767	/nfs/dbraw/zinc/33/47/67/583334767.db2.gz	RCPVQUFCXGSDMA-UHFFFAOYSA-N	0	0	198.291	0.767	10	30		ACEERN
COC/C=C\C(=O)N1CC(C)(C#N)C1	867958673	583335133	/nfs/dbraw/zinc/33/51/33/583335133.db2.gz	FKXWKIQAOUYBBM-ARJAWSKDSA-N	0	0	194.234	0.561	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1CCC(=O)O1	867839905	583335210	/nfs/dbraw/zinc/33/52/10/583335210.db2.gz	NQELCTLHUHNVDO-JGVFFNPUSA-N	0	0	195.218	0.172	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H]1CCC(=O)O1	867839904	583335248	/nfs/dbraw/zinc/33/52/48/583335248.db2.gz	NQELCTLHUHNVDO-HTQZYQBOSA-N	0	0	195.218	0.172	10	30		ACEERN
COC/C=C/C(=O)N1CC(C)(C#N)C1	867958674	583335267	/nfs/dbraw/zinc/33/52/67/583335267.db2.gz	FKXWKIQAOUYBBM-ONEGZZNKSA-N	0	0	194.234	0.561	10	30		ACEERN
N#CCCNC(=O)CC1CSC1	867873724	583335383	/nfs/dbraw/zinc/33/53/83/583335383.db2.gz	OWNJMKNFRMUFSW-UHFFFAOYSA-N	0	0	184.264	0.769	10	30		ACEERN
C=CCCCNC(=O)[C@H]1CCC(=O)O1	867936950	583335497	/nfs/dbraw/zinc/33/54/97/583335497.db2.gz	OJHSGYPSCHSFBU-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
N#C[C@@H]1C[C@H]2C[C@@H]1[C@@H]1O[C@H]21	16991247	583335939	/nfs/dbraw/zinc/33/59/39/583335939.db2.gz	OVMGDBGKKIIJRU-ZXVYDBTHSA-N	0	0	135.166	0.933	10	30		ACEERN
CC/C=C(\F)C(=O)NCC#CCO	868090881	583336388	/nfs/dbraw/zinc/33/63/88/583336388.db2.gz	OSMNYPWPNZOHIM-YVMONPNESA-N	0	0	185.198	0.362	10	30		ACEERN
C=C1CC(C)(C(=O)O[C@H]2CNOC2)C1	868245048	583336419	/nfs/dbraw/zinc/33/64/19/583336419.db2.gz	NTUDWSSXBIQMAU-QMMMGPOBSA-N	0	0	197.234	0.789	10	30		ACEERN
CC/C=C(/F)C(=O)NCC#CCO	868090879	583336721	/nfs/dbraw/zinc/33/67/21/583336721.db2.gz	OSMNYPWPNZOHIM-VMPITWQZSA-N	0	0	185.198	0.362	10	30		ACEERN
N#Cc1cc(C(=O)NCCF)co1	868000807	583336929	/nfs/dbraw/zinc/33/69/29/583336929.db2.gz	XXPZZTADKUWMQJ-UHFFFAOYSA-N	0	0	182.154	0.851	10	30		ACEERN
CON=CC(=O)N1CC[C@@H]1C(F)F	868606257	583337191	/nfs/dbraw/zinc/33/71/91/583337191.db2.gz	QRKSSOPHBSUDNW-RXMQYKEDSA-N	0	0	192.165	0.485	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)/C(F)=C/CC	868473422	583337207	/nfs/dbraw/zinc/33/72/07/583337207.db2.gz	OEXYJYIBYAIYIG-HWPCKVLBSA-N	0	0	199.225	0.750	10	30		ACEERN
C#CC[C@H](CO)NC(=O)/C(F)=C\CC	868473421	583337289	/nfs/dbraw/zinc/33/72/89/583337289.db2.gz	OEXYJYIBYAIYIG-GTUWVTDSSA-N	0	0	199.225	0.750	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@H]1C(F)F	868606335	583337374	/nfs/dbraw/zinc/33/73/74/583337374.db2.gz	RTSDCVZBVNMCOW-NTSWFWBYSA-N	0	0	191.177	0.399	10	30		ACEERN
CON=CC(=O)N1CC[C@H]1C(F)F	868606258	583337412	/nfs/dbraw/zinc/33/74/12/583337412.db2.gz	QRKSSOPHBSUDNW-YFKPBYRVSA-N	0	0	192.165	0.485	10	30		ACEERN
CC#CC(=O)N1CC[C@H]1C(F)F	868606499	583337450	/nfs/dbraw/zinc/33/74/50/583337450.db2.gz	VVBCRTKXVFBXPE-LURJTMIESA-N	0	0	173.162	0.876	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@H]1C(F)F	868606338	583337482	/nfs/dbraw/zinc/33/74/82/583337482.db2.gz	RTSDCVZBVNMCOW-WDSKDSINSA-N	0	0	191.177	0.399	10	30		ACEERN
C#CC[C@H](CO)NC(=O)/C(F)=C/CC	868473423	583337547	/nfs/dbraw/zinc/33/75/47/583337547.db2.gz	OEXYJYIBYAIYIG-WSQKDGNHSA-N	0	0	199.225	0.750	10	30		ACEERN
CC#CC(=O)N1CC[C@@H]1C(F)F	868606500	583337573	/nfs/dbraw/zinc/33/75/73/583337573.db2.gz	VVBCRTKXVFBXPE-ZCFIWIBFSA-N	0	0	173.162	0.876	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)/C(F)=C\CC	868473420	583337647	/nfs/dbraw/zinc/33/76/47/583337647.db2.gz	OEXYJYIBYAIYIG-CYXIBPNKSA-N	0	0	199.225	0.750	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@H]1C(F)F	868606337	583337718	/nfs/dbraw/zinc/33/77/18/583337718.db2.gz	RTSDCVZBVNMCOW-RITPCOANSA-N	0	0	191.177	0.399	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CCC(=O)O1	868592953	583337840	/nfs/dbraw/zinc/33/78/40/583337840.db2.gz	JPQBYJRVOAWGGT-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H]1C(F)F	868606336	583338017	/nfs/dbraw/zinc/33/80/17/583338017.db2.gz	RTSDCVZBVNMCOW-PHDIDXHHSA-N	0	0	191.177	0.399	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(F)=C\CC	868673775	583338146	/nfs/dbraw/zinc/33/81/46/583338146.db2.gz	ZHGBRYKGEXJCPP-KBUNYLKBSA-N	0	0	185.198	0.360	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(F)=C\CC	868673776	583338234	/nfs/dbraw/zinc/33/82/34/583338234.db2.gz	ZHGBRYKGEXJCPP-QAZRXNLGSA-N	0	0	185.198	0.360	10	30		ACEERN
C=C(CC)CNC(=O)[C@H]1CCC(=O)O1	868791325	583338266	/nfs/dbraw/zinc/33/82/66/583338266.db2.gz	MAHVLHCPPUNVAB-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(C)CC(=C)C1	868671970	583338332	/nfs/dbraw/zinc/33/83/32/583338332.db2.gz	HIHWUQZQGVBNRR-VIFPVBQESA-N	0	0	193.246	0.453	10	30		ACEERN
N#Cc1cc(C(=O)N2CCOC2)co1	868690690	583338345	/nfs/dbraw/zinc/33/83/45/583338345.db2.gz	JOAKAFADXHOIRX-UHFFFAOYSA-N	0	0	192.174	0.581	10	30		ACEERN
C=CCONC(=O)/C=C/COC	868763725	583338405	/nfs/dbraw/zinc/33/84/05/583338405.db2.gz	CSACGANLNWISMW-SNAWJCMRSA-N	0	0	171.196	0.423	10	30		ACEERN
C=CCONC(=O)/C=C\COC	868763724	583338454	/nfs/dbraw/zinc/33/84/54/583338454.db2.gz	CSACGANLNWISMW-PLNGDYQASA-N	0	0	171.196	0.423	10	30		ACEERN
CC/C=C(\F)C(=O)N[C@@H](C#N)CO	868778685	583338548	/nfs/dbraw/zinc/33/85/48/583338548.db2.gz	HTTCRFLOTFYQPI-PJGJZCPTSA-N	0	0	186.186	0.250	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(C)CC(=C)C1	868671957	583338664	/nfs/dbraw/zinc/33/86/64/583338664.db2.gz	HIHWUQZQGVBNRR-SECBINFHSA-N	0	0	193.246	0.453	10	30		ACEERN
CC/C=C(/F)C(=O)N[C@H](C#N)CO	868778680	583338876	/nfs/dbraw/zinc/33/88/76/583338876.db2.gz	HTTCRFLOTFYQPI-BTJAISLDSA-N	0	0	186.186	0.250	10	30		ACEERN
CC/C=C(\F)C(=O)N[C@H](C#N)CO	868778684	583338957	/nfs/dbraw/zinc/33/89/57/583338957.db2.gz	HTTCRFLOTFYQPI-NPQKIFFKSA-N	0	0	186.186	0.250	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(F)=C/CC	868673774	583338997	/nfs/dbraw/zinc/33/89/97/583338997.db2.gz	ZHGBRYKGEXJCPP-BJMRUTCWSA-N	0	0	185.198	0.360	10	30		ACEERN
C=CCONC(=O)CC1CSC1	868763196	583339015	/nfs/dbraw/zinc/33/90/15/583339015.db2.gz	DUYGWVBXUOIWSS-UHFFFAOYSA-N	0	0	187.264	0.973	10	30		ACEERN
CC/C=C(/F)C(=O)N[C@@H](C#N)CO	868778683	583339052	/nfs/dbraw/zinc/33/90/52/583339052.db2.gz	HTTCRFLOTFYQPI-CFYVXFRNSA-N	0	0	186.186	0.250	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(F)=C/CC	868673772	583339053	/nfs/dbraw/zinc/33/90/53/583339053.db2.gz	ZHGBRYKGEXJCPP-BESBCXERSA-N	0	0	185.198	0.360	10	30		ACEERN
C=C(C)CCNC(=O)[C@H]1CCC(=O)O1	868700259	583339067	/nfs/dbraw/zinc/33/90/67/583339067.db2.gz	PLZJMBIONWHXJR-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
N#Cc1c[nH]nc1NC(=O)C1(F)CC1	868905552	583339716	/nfs/dbraw/zinc/33/97/16/583339716.db2.gz	FUUOWKDJBDYUST-UHFFFAOYSA-N	0	0	194.169	0.722	10	30		ACEERN
C#CCCNC(=O)c1cccc(F)n1	122996182	583345463	/nfs/dbraw/zinc/34/54/63/583345463.db2.gz	AOUYNKRXQYRIOQ-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@@H]2CC[C@H]2O)C1	868966084	583340217	/nfs/dbraw/zinc/34/02/17/583340217.db2.gz	TWGFJSHEYCPXHW-RKDXNWHRSA-N	0	0	195.262	0.982	10	30		ACEERN
C#CCONC(=O)CC1CSC1	869253199	583340569	/nfs/dbraw/zinc/34/05/69/583340569.db2.gz	OTQNEPHNFNMZOZ-UHFFFAOYSA-N	0	0	185.248	0.421	10	30		ACEERN
C=CCCNC(=O)[C@H]1CCC(=O)O1	869239779	583340799	/nfs/dbraw/zinc/34/07/99/583340799.db2.gz	WBUFEXQYIZXOAK-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C(F)=C\CC	869299585	583340948	/nfs/dbraw/zinc/34/09/48/583340948.db2.gz	BYUOLNNOHGVRRS-KBUNYLKBSA-N	0	0	187.214	0.913	10	30		ACEERN
C=CCCNC(=O)[C@H](O)c1c[nH]cn1	869239216	583341295	/nfs/dbraw/zinc/34/12/95/583341295.db2.gz	PYMKQXDDPKPXBB-MRVPVSSYSA-N	0	0	195.222	0.135	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C(F)=C/CC	869299583	583341315	/nfs/dbraw/zinc/34/13/15/583341315.db2.gz	BYUOLNNOHGVRRS-BESBCXERSA-N	0	0	187.214	0.913	10	30		ACEERN
C=CCCNC(=O)[C@@H](O)c1c[nH]cn1	869239223	583341328	/nfs/dbraw/zinc/34/13/28/583341328.db2.gz	PYMKQXDDPKPXBB-QMMMGPOBSA-N	0	0	195.222	0.135	10	30		ACEERN
C#CCCCCCOC(=O)CC(N)=O	869489617	583342380	/nfs/dbraw/zinc/34/23/80/583342380.db2.gz	LKVJNXCAZFXIAF-UHFFFAOYSA-N	0	0	197.234	0.599	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	869658998	583342748	/nfs/dbraw/zinc/34/27/48/583342748.db2.gz	UMFUTPRGPSEADB-HRDYMLBCSA-N	0	0	182.219	0.976	10	30		ACEERN
CON=CC(=O)NCC(C)(C)F	869623779	583342755	/nfs/dbraw/zinc/34/27/55/583342755.db2.gz	SYCDWOYGISQHTK-UHFFFAOYSA-N	0	0	176.191	0.483	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)OCC#N)[C@@H](C)O1	869652902	583342758	/nfs/dbraw/zinc/34/27/58/583342758.db2.gz	IICXMVGZHKPOOM-PRJMDXOYSA-N	0	0	183.207	0.867	10	30		ACEERN
C#CCOC(=O)[C@H]1CCCN1C(C)=O	869630261	583342852	/nfs/dbraw/zinc/34/28/52/583342852.db2.gz	RTFWHFRWIKTCHW-SECBINFHSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	869658997	583342935	/nfs/dbraw/zinc/34/29/35/583342935.db2.gz	UMFUTPRGPSEADB-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
CC#CC(=O)NCC(C)(C)F	869623620	583342944	/nfs/dbraw/zinc/34/29/44/583342944.db2.gz	KPIMCPITHAICII-UHFFFAOYSA-N	0	0	157.188	0.874	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1C(=O)OCC#N	869652901	583342946	/nfs/dbraw/zinc/34/29/46/583342946.db2.gz	IICXMVGZHKPOOM-GJMOJQLCSA-N	0	0	183.207	0.867	10	30		ACEERN
CC(=O)N1CCC[C@@H]1C(=O)OCC#N	869628128	583342957	/nfs/dbraw/zinc/34/29/57/583342957.db2.gz	BYZFDFCEXFUNEH-MRVPVSSYSA-N	0	0	196.206	0.064	10	30		ACEERN
C#CC(=O)NCC(C)(C)F	869627980	583342987	/nfs/dbraw/zinc/34/29/87/583342987.db2.gz	URDSADKUFPSVAL-UHFFFAOYSA-N	0	0	143.161	0.484	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)OCC#N)[C@@H](C)O1	869652899	583343087	/nfs/dbraw/zinc/34/30/87/583343087.db2.gz	IICXMVGZHKPOOM-BWZBUEFSSA-N	0	0	183.207	0.867	10	30		ACEERN
N#CC1(C(=O)OCCO)CC2(CC2)C1	869615573	583343198	/nfs/dbraw/zinc/34/31/98/583343198.db2.gz	DEDGQVTZHQEBAE-UHFFFAOYSA-N	0	0	195.218	0.606	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1C(=O)OCC#N	869652900	583343228	/nfs/dbraw/zinc/34/32/28/583343228.db2.gz	IICXMVGZHKPOOM-CSMHCCOUSA-N	0	0	183.207	0.867	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	869658999	583343230	/nfs/dbraw/zinc/34/32/30/583343230.db2.gz	UMFUTPRGPSEADB-IWSPIJDZSA-N	0	0	182.219	0.976	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H](C)O[C@H]1C	869659000	583343244	/nfs/dbraw/zinc/34/32/44/583343244.db2.gz	UMFUTPRGPSEADB-XHNCKOQMSA-N	0	0	182.219	0.976	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCCC12CC2	869749898	583343707	/nfs/dbraw/zinc/34/37/07/583343707.db2.gz	GJPHCDSAFZMHNY-SECBINFHSA-N	0	0	195.262	0.984	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1CCCC12CC2	869749899	583343892	/nfs/dbraw/zinc/34/38/92/583343892.db2.gz	GJPHCDSAFZMHNY-VIFPVBQESA-N	0	0	195.262	0.984	10	30		ACEERN
C[C@H](O)COC(=O)c1coc(C#N)c1	870007456	583344259	/nfs/dbraw/zinc/34/42/59/583344259.db2.gz	PBZWTHKRTWXKCP-LURJTMIESA-N	0	0	195.174	0.689	10	30		ACEERN
C[C@@H](O)COC(=O)c1coc(C#N)c1	870007457	583344527	/nfs/dbraw/zinc/34/45/27/583344527.db2.gz	PBZWTHKRTWXKCP-ZCFIWIBFSA-N	0	0	195.174	0.689	10	30		ACEERN
C#CCOC(=O)[C@]1(C#N)CCCOC1	869913347	583344580	/nfs/dbraw/zinc/34/45/80/583344580.db2.gz	XTHHOGSXJFWBAB-JTQLQIEISA-N	0	0	193.202	0.483	10	30		ACEERN
C#CCOC(=O)[C@@]1(C#N)CCCOC1	869913349	583344652	/nfs/dbraw/zinc/34/46/52/583344652.db2.gz	XTHHOGSXJFWBAB-SNVBAGLBSA-N	0	0	193.202	0.483	10	30		ACEERN
COCCOC(=O)c1coc(C#N)c1	870007075	583344899	/nfs/dbraw/zinc/34/48/99/583344899.db2.gz	IOKHFFQUXZDTFF-UHFFFAOYSA-N	0	0	195.174	0.954	10	30		ACEERN
CC#CC(=O)Nc1nnc(OC)s1	870178553	583345177	/nfs/dbraw/zinc/34/51/77/583345177.db2.gz	MBTDGTUTQTXVAR-UHFFFAOYSA-N	0	0	197.219	0.509	10	30		ACEERN
N#Cc1cc(C(=O)OCCCO)co1	870008266	583345226	/nfs/dbraw/zinc/34/52/26/583345226.db2.gz	MUTLKOXQWSDCQA-UHFFFAOYSA-N	0	0	195.174	0.690	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CCC(=O)O1	870212497	583345236	/nfs/dbraw/zinc/34/52/36/583345236.db2.gz	OFRRLUSWUBIRTB-NKWVEPMBSA-N	0	0	182.175	0.257	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H]1CCC(=O)O1	870212498	583345525	/nfs/dbraw/zinc/34/55/25/583345525.db2.gz	OFRRLUSWUBIRTB-RNFRBKRXSA-N	0	0	182.175	0.257	10	30		ACEERN
N#Cc1cc(C(=O)OCCO)co1	870008198	583345617	/nfs/dbraw/zinc/34/56/17/583345617.db2.gz	KOPCRGMNWQORSE-UHFFFAOYSA-N	0	0	181.147	0.300	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1CCC(=O)O1	870302637	583346544	/nfs/dbraw/zinc/34/65/44/583346544.db2.gz	RLJJKUZSLKUKQG-NKWVEPMBSA-N	0	0	184.191	0.810	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@H]1CCC(=O)O1	870292279	583346397	/nfs/dbraw/zinc/34/63/97/583346397.db2.gz	XIYLCHZJDYTHHY-HTQZYQBOSA-N	0	0	196.202	0.647	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@H]1CCC(=O)O1	870292280	583346506	/nfs/dbraw/zinc/34/65/06/583346506.db2.gz	XIYLCHZJDYTHHY-JGVFFNPUSA-N	0	0	196.202	0.647	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H]1CCC(=O)O1	870302638	583346568	/nfs/dbraw/zinc/34/65/68/583346568.db2.gz	RLJJKUZSLKUKQG-RNFRBKRXSA-N	0	0	184.191	0.810	10	30		ACEERN
C=C[C@H](OC(=O)[C@H]1C[C@@H]1C)C(=O)OC	870531771	583346939	/nfs/dbraw/zinc/34/69/39/583346939.db2.gz	JHTOWFNQIGEZGB-FXQIFTODSA-N	0	0	198.218	0.913	10	30		ACEERN
C=C(CO)C(=O)N[C@@]12CCCC[C@@H]1C2	870537622	583346948	/nfs/dbraw/zinc/34/69/48/583346948.db2.gz	WIGVZYOKPLOBBE-MWLCHTKSSA-N	0	0	195.262	0.984	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	870476207	583347223	/nfs/dbraw/zinc/34/72/23/583347223.db2.gz	BDPOYTZOQOFMEU-IWSPIJDZSA-N	0	0	181.235	0.692	10	30		ACEERN
C=C[C@@H](OC(=O)C1CC1)C(=O)OC	870526653	583347253	/nfs/dbraw/zinc/34/72/53/583347253.db2.gz	BQIGXOVHUHFTNH-SSDOTTSWSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)OC	870531770	583347287	/nfs/dbraw/zinc/34/72/87/583347287.db2.gz	JHTOWFNQIGEZGB-BWZBUEFSSA-N	0	0	198.218	0.913	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H](C)O[C@H]1C	870476208	583347290	/nfs/dbraw/zinc/34/72/90/583347290.db2.gz	BDPOYTZOQOFMEU-XHNCKOQMSA-N	0	0	181.235	0.692	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	870476205	583347337	/nfs/dbraw/zinc/34/73/37/583347337.db2.gz	BDPOYTZOQOFMEU-DJLDLDEBSA-N	0	0	181.235	0.692	10	30		ACEERN
C=C[C@H](OC(=O)C1CC1)C(=O)OC	870526654	583347378	/nfs/dbraw/zinc/34/73/78/583347378.db2.gz	BQIGXOVHUHFTNH-ZETCQYMHSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@H](OC(=O)[C@@H]1C[C@H]1C)C(=O)OC	870531772	583347446	/nfs/dbraw/zinc/34/74/46/583347446.db2.gz	JHTOWFNQIGEZGB-PRJMDXOYSA-N	0	0	198.218	0.913	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	870476206	583347697	/nfs/dbraw/zinc/34/76/97/583347697.db2.gz	BDPOYTZOQOFMEU-HRDYMLBCSA-N	0	0	181.235	0.692	10	30		ACEERN
C=C(CO)C(=O)N[C@]12CCCC[C@H]1C2	870537623	583347714	/nfs/dbraw/zinc/34/77/14/583347714.db2.gz	WIGVZYOKPLOBBE-ONGXEEELSA-N	0	0	195.262	0.984	10	30		ACEERN
C=C[C@@H](OC(=O)[C@H]1C[C@@H]1C)C(=O)OC	870531769	583347775	/nfs/dbraw/zinc/34/77/75/583347775.db2.gz	JHTOWFNQIGEZGB-BIIVOSGPSA-N	0	0	198.218	0.913	10	30		ACEERN
CCOC(=O)C[C@@H](CC#N)OC(C)=O	870619770	583347783	/nfs/dbraw/zinc/34/77/83/583347783.db2.gz	AEQKWJLQLHITKP-MRVPVSSYSA-N	0	0	199.206	0.785	10	30		ACEERN
N#Cc1ccc(C(=O)NC2COC2)o1	870871123	583348779	/nfs/dbraw/zinc/34/87/79/583348779.db2.gz	IMFSLNQGPQBMKY-UHFFFAOYSA-N	0	0	192.174	0.280	10	30		ACEERN
C#CCC(C)(C)C(=O)NC1COC1	870869599	583348882	/nfs/dbraw/zinc/34/88/82/583348882.db2.gz	BDLQQDMJJMWKCK-UHFFFAOYSA-N	0	0	181.235	0.551	10	30		ACEERN
CC(C)(C)C#CC(=O)NC1COC1	870870872	583349008	/nfs/dbraw/zinc/34/90/08/583349008.db2.gz	BVXPDUZTZYKFMD-UHFFFAOYSA-N	0	0	181.235	0.551	10	30		ACEERN
C=CCC(F)(F)C(=O)NC1COC1	870871260	583349215	/nfs/dbraw/zinc/34/92/15/583349215.db2.gz	OMKVOCQTYAWPCB-UHFFFAOYSA-N	0	0	191.177	0.713	10	30		ACEERN
C=CCCCC(=O)NC1COC1	870868948	583349217	/nfs/dbraw/zinc/34/92/17/583349217.db2.gz	WIIKGBNMGMISLS-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
N#Cc1cc(C(=O)NC2COC2)co1	870872394	583349371	/nfs/dbraw/zinc/34/93/71/583349371.db2.gz	UDSBDAPDTIVHMK-UHFFFAOYSA-N	0	0	192.174	0.280	10	30		ACEERN
C#CCCCC(=O)NC1COC1	870870348	583349426	/nfs/dbraw/zinc/34/94/26/583349426.db2.gz	QKFGJYSBLIWHBL-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
CC(C)C#CC(=O)NC1COC1	870871432	583349435	/nfs/dbraw/zinc/34/94/35/583349435.db2.gz	YARGKADKLNQQEX-UHFFFAOYSA-N	0	0	167.208	0.161	10	30		ACEERN
CS[C@H]1C[C@H](NC(=O)CC#N)C1	871096253	583350782	/nfs/dbraw/zinc/35/07/82/583350782.db2.gz	LSHCGQNDSULYDH-LJGSYFOKSA-N	0	0	184.264	0.910	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H](SC)C1	871093611	583350848	/nfs/dbraw/zinc/35/08/48/583350848.db2.gz	FXPCFONXBFELRP-LJGSYFOKSA-N	0	0	169.249	0.630	10	30		ACEERN
C#CCCNC(=O)NC1CCC1	123573526	583351795	/nfs/dbraw/zinc/35/17/95/583351795.db2.gz	BQMJOYWPKYSCJD-UHFFFAOYSA-N	0	0	166.224	0.861	10	30		ACEERN
CC#CC(=O)NC1CC(C(=O)OC)C1	871551212	583351828	/nfs/dbraw/zinc/35/18/28/583351828.db2.gz	SEEXIARZVHEGMW-UHFFFAOYSA-N	0	0	195.218	0.078	10	30		ACEERN
C=CCn1cc(C[C@H](O)COC)nn1	871616994	583353015	/nfs/dbraw/zinc/35/30/15/583353015.db2.gz	GEYUWKIBLKHRLI-VIFPVBQESA-N	0	0	197.238	0.014	10	30		ACEERN
Cc1nnnn1Cc1ccc(C#N)o1	871658601	583353127	/nfs/dbraw/zinc/35/31/27/583353127.db2.gz	XLYAVDADCJSYCE-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(N)=O)CC1	871631065	583353245	/nfs/dbraw/zinc/35/32/45/583353245.db2.gz	FTOPIAVGHKOOLY-ZKCHVHJHSA-N	0	0	166.224	0.847	10	30		ACEERN
CC(=O)NOCc1ccc(C#N)o1	871729148	583354311	/nfs/dbraw/zinc/35/43/11/583354311.db2.gz	CQDSXBZOJYYKGP-UHFFFAOYSA-N	0	0	180.163	0.719	10	30		ACEERN
C=CCOCCN1C(=O)O[C@@H](C)C1=O	871779075	583354609	/nfs/dbraw/zinc/35/46/09/583354609.db2.gz	BMTFPJLPALZSEY-ZETCQYMHSA-N	0	0	199.206	0.556	10	30		ACEERN
CC(C)CON=C(N)c1ccn(C)n1	871772624	583354622	/nfs/dbraw/zinc/35/46/22/583354622.db2.gz	PIOAGRXIOYGHDS-UHFFFAOYSA-N	0	0	196.254	0.713	10	30		ACEERN
C=C(C)CN1C(=O)O[C@H](C)C1=O	871779463	583354671	/nfs/dbraw/zinc/35/46/71/583354671.db2.gz	CKDYSDXAQQHCBU-ZCFIWIBFSA-N	0	0	169.180	0.930	10	30		ACEERN
CCON=C(N)c1ccn(C)n1	871771779	583354911	/nfs/dbraw/zinc/35/49/11/583354911.db2.gz	KIDHDGKTAJKQBB-UHFFFAOYSA-N	0	0	168.200	0.077	10	30		ACEERN
CCCCON=C(N)c1ccn(C)n1	871772498	583354936	/nfs/dbraw/zinc/35/49/36/583354936.db2.gz	UHNRBMQYCSAKPD-UHFFFAOYSA-N	0	0	196.254	0.857	10	30		ACEERN
C=CCOCCN1C(=O)O[C@H](C)C1=O	871779073	583354945	/nfs/dbraw/zinc/35/49/45/583354945.db2.gz	BMTFPJLPALZSEY-SSDOTTSWSA-N	0	0	199.206	0.556	10	30		ACEERN
CC(C)ON=C(N)c1ccn(C)n1	871770796	583354952	/nfs/dbraw/zinc/35/49/52/583354952.db2.gz	CYYAGVCRUTUPIY-UHFFFAOYSA-N	0	0	182.227	0.465	10	30		ACEERN
C#CCOCCN1C(=O)O[C@@H](C)C1=O	871782023	583354959	/nfs/dbraw/zinc/35/49/59/583354959.db2.gz	VQVBYAORKZDECD-ZETCQYMHSA-N	0	0	197.190	0.004	10	30		ACEERN
Cn1ccc(C(N)=NOC2CCC2)n1	871772662	583354965	/nfs/dbraw/zinc/35/49/65/583354965.db2.gz	QHTHCPDVOJEVOE-UHFFFAOYSA-N	0	0	194.238	0.610	10	30		ACEERN
C#CCOCCN1C(=O)O[C@H](C)C1=O	871782022	583354967	/nfs/dbraw/zinc/35/49/67/583354967.db2.gz	VQVBYAORKZDECD-SSDOTTSWSA-N	0	0	197.190	0.004	10	30		ACEERN
C=C(C)CON=C(N)c1ccn(C)n1	871773133	583355077	/nfs/dbraw/zinc/35/50/77/583355077.db2.gz	SCPCMNASADJSNQ-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
C=CCON=C(N)c1ccn(C)n1	871770912	583355123	/nfs/dbraw/zinc/35/51/23/583355123.db2.gz	DWSLNSRGKLGJOF-UHFFFAOYSA-N	0	0	180.211	0.243	10	30		ACEERN
CCCON=C(N)c1ccn(C)n1	871775589	583355209	/nfs/dbraw/zinc/35/52/09/583355209.db2.gz	FDIWHTWYEUICHU-UHFFFAOYSA-N	0	0	182.227	0.467	10	30		ACEERN
Cn1ccc(C(N)=NOCC2CC2)n1	871771879	583355267	/nfs/dbraw/zinc/35/52/67/583355267.db2.gz	LRGBQUAVOZWCEZ-UHFFFAOYSA-N	0	0	194.238	0.467	10	30		ACEERN
C=C(C)CN1C(=O)O[C@@H](C)C1=O	871779461	583355415	/nfs/dbraw/zinc/35/54/15/583355415.db2.gz	CKDYSDXAQQHCBU-LURJTMIESA-N	0	0	169.180	0.930	10	30		ACEERN
C=CCCON=C(N)c1ccn(C)n1	871770891	583355448	/nfs/dbraw/zinc/35/54/48/583355448.db2.gz	DQDCMIJUKDKLQF-UHFFFAOYSA-N	0	0	194.238	0.633	10	30		ACEERN
C#CCCON=C(N)c1ccn(C)n1	871771899	583355454	/nfs/dbraw/zinc/35/54/54/583355454.db2.gz	MBQKIBJOPVACFK-UHFFFAOYSA-N	0	0	192.222	0.080	10	30		ACEERN
CC#CCON=C(N)c1ccn(C)n1	871770530	583355456	/nfs/dbraw/zinc/35/54/56/583355456.db2.gz	BEJWPURSQZXCII-UHFFFAOYSA-N	0	0	192.222	0.080	10	30		ACEERN
CC#CCN1C(=O)O[C@@H](C)C1=O	871780983	583355733	/nfs/dbraw/zinc/35/57/33/583355733.db2.gz	VTSIFGTYEFJBOR-LURJTMIESA-N	0	0	167.164	0.377	10	30		ACEERN
CC#CCON=C(N)c1cncn1C	871783829	583355894	/nfs/dbraw/zinc/35/58/94/583355894.db2.gz	HBTZIZPBYGJWAL-UHFFFAOYSA-N	0	0	192.222	0.290	10	30		ACEERN
COCC#CCN1C(=O)O[C@H](C)C1=O	871780130	583355975	/nfs/dbraw/zinc/35/59/75/583355975.db2.gz	LDTMDVDWTCNEAE-SSDOTTSWSA-N	0	0	197.190	0.004	10	30		ACEERN
C#CCNc1ccn(CCF)n1	871862188	583355999	/nfs/dbraw/zinc/35/59/99/583355999.db2.gz	XUEONOVMTUTFJA-UHFFFAOYSA-N	0	0	167.187	0.898	10	30		ACEERN
C#CCCCN1C(=O)O[C@H](C)C1=O	871780998	583356032	/nfs/dbraw/zinc/35/60/32/583356032.db2.gz	LJPMOFFGKGQQGE-SSDOTTSWSA-N	0	0	181.191	0.767	10	30		ACEERN
COCC#CCN1C(=O)O[C@@H](C)C1=O	871780131	583356055	/nfs/dbraw/zinc/35/60/55/583356055.db2.gz	LDTMDVDWTCNEAE-ZETCQYMHSA-N	0	0	197.190	0.004	10	30		ACEERN
C=C(C)CON=C(N)c1cncn1C	871783700	583356127	/nfs/dbraw/zinc/35/61/27/583356127.db2.gz	BZWWYSHXDKLEEO-UHFFFAOYSA-N	0	0	194.238	0.843	10	30		ACEERN
C=CCON=C(N)c1cncn1C	871783947	583356152	/nfs/dbraw/zinc/35/61/52/583356152.db2.gz	LSKRXJKISXEQBQ-UHFFFAOYSA-N	0	0	180.211	0.453	10	30		ACEERN
C=CCCON=C(N)c1cncn1C	871782942	583356226	/nfs/dbraw/zinc/35/62/26/583356226.db2.gz	DFMXDSKNWLJBIU-UHFFFAOYSA-N	0	0	194.238	0.843	10	30		ACEERN
C#CCCCN1C(=O)O[C@@H](C)C1=O	871780999	583356259	/nfs/dbraw/zinc/35/62/59/583356259.db2.gz	LJPMOFFGKGQQGE-ZETCQYMHSA-N	0	0	181.191	0.767	10	30		ACEERN
C#CCCN1C(=O)O[C@@H](C)C1=O	871779675	583356305	/nfs/dbraw/zinc/35/63/05/583356305.db2.gz	FNPUWZWHCIBCRG-LURJTMIESA-N	0	0	167.164	0.377	10	30		ACEERN
C#CCCN1C(=O)O[C@H](C)C1=O	871779676	583356357	/nfs/dbraw/zinc/35/63/57/583356357.db2.gz	FNPUWZWHCIBCRG-ZCFIWIBFSA-N	0	0	167.164	0.377	10	30		ACEERN
CC#CCN1C(=O)O[C@H](C)C1=O	871780984	583356367	/nfs/dbraw/zinc/35/63/67/583356367.db2.gz	VTSIFGTYEFJBOR-ZCFIWIBFSA-N	0	0	167.164	0.377	10	30		ACEERN
C#CCN1N=C(CC)[C@H](F)C1=O	871960693	583357018	/nfs/dbraw/zinc/35/70/18/583357018.db2.gz	GDDUGKQXLHCHPF-ZETCQYMHSA-N	0	0	168.171	0.566	10	30		ACEERN
C#CCN1NC=C2[C@@H](C1=O)C2(F)F	871961497	583357067	/nfs/dbraw/zinc/35/70/67/583357067.db2.gz	QNBXTNZMONOOKM-WDSKDSINSA-N	0	0	184.145	0.329	10	30		ACEERN
C#CCN1NC=C2[C@H](C1=O)C2(F)F	871961488	583357661	/nfs/dbraw/zinc/35/76/61/583357661.db2.gz	QNBXTNZMONOOKM-NTSWFWBYSA-N	0	0	184.145	0.329	10	30		ACEERN
C#CCN1N=C(C)[C@H]2C[C@H]2C1=O	871961937	583357689	/nfs/dbraw/zinc/35/76/89/583357689.db2.gz	VXLGLYYWAJCKNU-HTQZYQBOSA-N	0	0	162.192	0.474	10	30		ACEERN
C#CCn1nc(C)c2c1CNC2=O	871960860	583357766	/nfs/dbraw/zinc/35/77/66/583357766.db2.gz	JKOYZPSLBCHJEX-UHFFFAOYSA-N	0	0	175.191	0.068	10	30		ACEERN
CC1=NN([C@@H](C)CC#N)C(=O)[C@@H]1F	871948827	583357872	/nfs/dbraw/zinc/35/78/72/583357872.db2.gz	DIXPSGCENXDTCS-CAHLUQPWSA-N	0	0	183.186	0.845	10	30		ACEERN
CC1=NN([C@H](C)CC#N)C(=O)[C@H]1F	871948830	583357891	/nfs/dbraw/zinc/35/78/91/583357891.db2.gz	DIXPSGCENXDTCS-VDTYLAMSSA-N	0	0	183.186	0.845	10	30		ACEERN
CC1=NN([C@H](C)CC#N)C(=O)[C@@H]1F	871948829	583357918	/nfs/dbraw/zinc/35/79/18/583357918.db2.gz	DIXPSGCENXDTCS-IYSWYEEDSA-N	0	0	183.186	0.845	10	30		ACEERN
C#CCN1N=CC[C@H](C)C1=O	871960628	583358050	/nfs/dbraw/zinc/35/80/50/583358050.db2.gz	DNUKKYOBFBFQQO-ZETCQYMHSA-N	0	0	150.181	0.474	10	30		ACEERN
C#CCN1NC=C2[C@H](C1=O)C2(F)F	871961495	583358117	/nfs/dbraw/zinc/35/81/17/583358117.db2.gz	QNBXTNZMONOOKM-PHDIDXHHSA-N	0	0	184.145	0.329	10	30		ACEERN
C#CCN1N=C(CC)[C@@H](F)C1=O	871960692	583358139	/nfs/dbraw/zinc/35/81/39/583358139.db2.gz	GDDUGKQXLHCHPF-SSDOTTSWSA-N	0	0	168.171	0.566	10	30		ACEERN
CC1=NN([C@@H](C)CC#N)C(=O)[C@H]1F	871948828	583358310	/nfs/dbraw/zinc/35/83/10/583358310.db2.gz	DIXPSGCENXDTCS-FSPLSTOPSA-N	0	0	183.186	0.845	10	30		ACEERN
C#CCN1NC=C2[C@@H](C1=O)C2(F)F	871961496	583358347	/nfs/dbraw/zinc/35/83/47/583358347.db2.gz	QNBXTNZMONOOKM-RITPCOANSA-N	0	0	184.145	0.329	10	30		ACEERN
C#CCN1N=CC[C@@H](C)C1=O	871960627	583358540	/nfs/dbraw/zinc/35/85/40/583358540.db2.gz	DNUKKYOBFBFQQO-SSDOTTSWSA-N	0	0	150.181	0.474	10	30		ACEERN
C#CCN1N=C(C)[C@@H]2C[C@@H]2C1=O	871961940	583358929	/nfs/dbraw/zinc/35/89/29/583358929.db2.gz	VXLGLYYWAJCKNU-YUMQZZPRSA-N	0	0	162.192	0.474	10	30		ACEERN
CC(C)OC[C@H](O)CN1CC(C#N)C1	871980559	583358944	/nfs/dbraw/zinc/35/89/44/583358944.db2.gz	KUSQZQRWGWTCRI-SNVBAGLBSA-N	0	0	198.266	0.228	10	30		ACEERN
CC(C)OC[C@@H](O)CN1CC(C#N)C1	871980550	583359169	/nfs/dbraw/zinc/35/91/69/583359169.db2.gz	KUSQZQRWGWTCRI-JTQLQIEISA-N	0	0	198.266	0.228	10	30		ACEERN
C[C@H]1OC(=O)N(CCC#N)C1=O	871989641	583359376	/nfs/dbraw/zinc/35/93/76/583359376.db2.gz	MPHMFDHNVQUENJ-RXMQYKEDSA-N	0	0	168.152	0.267	10	30		ACEERN
C[C@@H]1OC(=O)N(CCC#N)C1=O	871989642	583359454	/nfs/dbraw/zinc/35/94/54/583359454.db2.gz	MPHMFDHNVQUENJ-YFKPBYRVSA-N	0	0	168.152	0.267	10	30		ACEERN
C=CCONC[C@H](O)CC(C)(C)O	872209874	583359824	/nfs/dbraw/zinc/35/98/24/583359824.db2.gz	YVGIGTNIZANWPS-MRVPVSSYSA-N	0	0	189.255	0.216	10	30		ACEERN
CC(C)(O)C[C@@H](O)CNCCC#N	872206951	583359867	/nfs/dbraw/zinc/35/98/67/583359867.db2.gz	KTXZUOWPDNIYAL-MRVPVSSYSA-N	0	0	186.255	0.012	10	30		ACEERN
C=CCONC[C@@H](O)CC(C)(C)O	872209875	583359952	/nfs/dbraw/zinc/35/99/52/583359952.db2.gz	YVGIGTNIZANWPS-QMMMGPOBSA-N	0	0	189.255	0.216	10	30		ACEERN
CC(C)(O)C[C@H](O)CNCCC#N	872206952	583360551	/nfs/dbraw/zinc/36/05/51/583360551.db2.gz	KTXZUOWPDNIYAL-QMMMGPOBSA-N	0	0	186.255	0.012	10	30		ACEERN
CC1(C)[C@@H](O)[C@H]2CCCN(CC#N)[C@H]21	872254694	583360949	/nfs/dbraw/zinc/36/09/49/583360949.db2.gz	JLQWSJXINQQUPN-AEJSXWLSSA-N	0	0	194.278	0.991	10	30		ACEERN
N#CCC(=O)N[C@]12CCC[C@H]1OCC2	872278232	583361088	/nfs/dbraw/zinc/36/10/88/583361088.db2.gz	KFKRTRLPUAGNEO-SCZZXKLOSA-N	0	0	194.234	0.728	10	30		ACEERN
COC(=O)C1CC(NCCC#N)C1	872227302	583361316	/nfs/dbraw/zinc/36/13/16/583361316.db2.gz	IBNMFWJRLGBCOY-UHFFFAOYSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CCN(C)[C@H]1CCCCN(C)C1=O	872264735	583361434	/nfs/dbraw/zinc/36/14/34/583361434.db2.gz	ZTTRKJPGHCJOQE-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCN(C)[C@@H]1CCCCN(C)C1=O	872264736	583361485	/nfs/dbraw/zinc/36/14/85/583361485.db2.gz	ZTTRKJPGHCJOQE-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
N#CCN[C@]12CCC[C@H]1OCC2	872311162	583361565	/nfs/dbraw/zinc/36/15/65/583361565.db2.gz	BOZLOPDYGQFLMF-BDAKNGLRSA-N	0	0	166.224	0.811	10	30		ACEERN
CC#CC(=O)N[C@]12CCC[C@H]1OCC2	872278777	583361609	/nfs/dbraw/zinc/36/16/09/583361609.db2.gz	ANVFDIJCUNSIIB-KOLCDFICSA-N	0	0	193.246	0.838	10	30		ACEERN
CC#CC(=O)N1C[C@H]2COC[C@H]2C1	872318069	583361951	/nfs/dbraw/zinc/36/19/51/583361951.db2.gz	GXUNAZUZYKXWOI-DTORHVGOSA-N	0	0	179.219	0.115	10	30		ACEERN
N/C(CCOCC(F)(F)F)=N\O	19432825	583362121	/nfs/dbraw/zinc/36/21/21/583362121.db2.gz	DGFVMQWFSFQARO-UHFFFAOYSA-N	0	0	186.133	0.702	10	30		ACEERN
NC(=O)CON=C1CC[C@@H]2C[C@H]12	872361521	583363669	/nfs/dbraw/zinc/36/36/69/583363669.db2.gz	FLJZHMVOAXIDHB-RITPCOANSA-N	0	0	168.196	0.274	10	30		ACEERN
C#CCON=CC1CC2(C1)OCCO2	872375977	583364212	/nfs/dbraw/zinc/36/42/12/583364212.db2.gz	ARGPDPUJJQQRGQ-UHFFFAOYSA-N	0	0	195.218	0.775	10	30		ACEERN
C=CCNN=C(C)c1cn(C)cn1	872373394	583364675	/nfs/dbraw/zinc/36/46/75/583364675.db2.gz	HSVRIAVXNUFJHO-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
C#CCNN=Cc1csnc1OC	872379999	583365124	/nfs/dbraw/zinc/36/51/24/583365124.db2.gz	SLEYBAXEEPCQKV-UHFFFAOYSA-N	0	0	195.247	0.708	10	30		ACEERN
C#CCNN=C1CCN(C)[C@@H]1C	872379915	583365257	/nfs/dbraw/zinc/36/52/57/583365257.db2.gz	QOIYPELWHTZJGI-MRVPVSSYSA-N	0	0	165.240	0.289	10	30		ACEERN
C#CCNN=C1CCN(C)[C@H]1C	872379916	583365684	/nfs/dbraw/zinc/36/56/84/583365684.db2.gz	QOIYPELWHTZJGI-QMMMGPOBSA-N	0	0	165.240	0.289	10	30		ACEERN
C#CCNN=Cc1cn(C2CC2)cn1	872379960	583365826	/nfs/dbraw/zinc/36/58/26/583365826.db2.gz	RZVSULBGWRBRKS-UHFFFAOYSA-N	0	0	188.234	0.775	10	30		ACEERN
CC(=NN1CCC1)c1cn[nH]c1	872396644	583367878	/nfs/dbraw/zinc/36/78/78/583367878.db2.gz	CDSWRUHDEADCLT-UHFFFAOYSA-N	0	0	164.212	0.839	10	30		ACEERN
C(=NN1CCC1)c1cncnc1	872398096	583368677	/nfs/dbraw/zinc/36/86/77/583368677.db2.gz	DDVSOAIDSMALIY-UHFFFAOYSA-N	0	0	162.196	0.516	10	30		ACEERN
C(=NN1CCC1)c1cnn2c1CCC2	872398641	583369106	/nfs/dbraw/zinc/36/91/06/583369106.db2.gz	AEBBFDIKGXTAJI-UHFFFAOYSA-N	0	0	190.250	0.869	10	30		ACEERN
C(=NN1CCC1)c1cc2n(n1)CCC2	872398862	583369616	/nfs/dbraw/zinc/36/96/16/583369616.db2.gz	KOOMHLUBTQNRAD-UHFFFAOYSA-N	0	0	190.250	0.869	10	30		ACEERN
C(=NN1CCC1)c1cocn1	872398594	583369776	/nfs/dbraw/zinc/36/97/76/583369776.db2.gz	YKZBNWZFWJWXMD-UHFFFAOYSA-N	0	0	151.169	0.714	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1nocc1C	873396448	583373720	/nfs/dbraw/zinc/37/37/20/583373720.db2.gz	WVDYPKNQIRXTHP-QMMMGPOBSA-N	0	0	197.190	0.573	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1nocc1C	873396440	583373983	/nfs/dbraw/zinc/37/39/83/583373983.db2.gz	WVDYPKNQIRXTHP-MRVPVSSYSA-N	0	0	197.190	0.573	10	30		ACEERN
C=CCOC(=O)[C@H]1CC[C@H]1C(=O)OC	873469149	583374692	/nfs/dbraw/zinc/37/46/92/583374692.db2.gz	QKCLAYAMBJKXQQ-SFYZADRCSA-N	0	0	198.218	0.915	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@]1(C)CCC(=O)N1	873521681	583374762	/nfs/dbraw/zinc/37/47/62/583374762.db2.gz	ZQOMVVWFXFGZQK-XCBNKYQSSA-N	0	0	197.234	0.773	10	30		ACEERN
C#CCSCC(=O)Nc1cnoc1	888624807	583374856	/nfs/dbraw/zinc/37/48/56/583374856.db2.gz	QXQAWMOYOIWETL-UHFFFAOYSA-N	0	0	196.231	0.980	10	30		ACEERN
C=C(C)COC(=O)[C@]1(C)CCC(=O)N1	873458710	583374865	/nfs/dbraw/zinc/37/48/65/583374865.db2.gz	QAHVKRAHPYPVDR-JTQLQIEISA-N	0	0	197.234	0.774	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@]1(C)CCC(=O)N1	873505542	583374869	/nfs/dbraw/zinc/37/48/69/583374869.db2.gz	GBQNYJFVFZVGBZ-XVKPBYJWSA-N	0	0	195.218	0.220	10	30		ACEERN
C=CCCOC(=O)[C@]1(C)CCC(=O)N1	873457875	583374912	/nfs/dbraw/zinc/37/49/12/583374912.db2.gz	KOIBWCCZPYEOFW-JTQLQIEISA-N	0	0	197.234	0.774	10	30		ACEERN
C=CCOC(=O)[C@]1(C)CCC(=O)N1	873458708	583374963	/nfs/dbraw/zinc/37/49/63/583374963.db2.gz	PYDLBCYWADZPCS-VIFPVBQESA-N	0	0	183.207	0.384	10	30		ACEERN
C#CCOC(=O)c1cc(CC)nn1C	873477409	583374972	/nfs/dbraw/zinc/37/49/72/583374972.db2.gz	HEILJNCHGZMKOB-UHFFFAOYSA-N	0	0	192.218	0.773	10	30		ACEERN
CC#CCOC(=O)[C@]1(C)CCC(=O)N1	873458763	583375057	/nfs/dbraw/zinc/37/50/57/583375057.db2.gz	SBJQAPBXTPTSCJ-JTQLQIEISA-N	0	0	195.218	0.222	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@]1(C)CCC(=O)N1	873521682	583375091	/nfs/dbraw/zinc/37/50/91/583375091.db2.gz	ZQOMVVWFXFGZQK-XVKPBYJWSA-N	0	0	197.234	0.773	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@H]1C(=O)OC	873467733	583375265	/nfs/dbraw/zinc/37/52/65/583375265.db2.gz	UUKZKBKTORNCDY-SFYZADRCSA-N	0	0	196.202	0.362	10	30		ACEERN
C#CCCOC(=O)[C@]1(C)CCC(=O)N1	873458184	583375343	/nfs/dbraw/zinc/37/53/43/583375343.db2.gz	SWRKMUAQFNTUPR-JTQLQIEISA-N	0	0	195.218	0.222	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@]1(C)CCC(=O)N1	873505539	583375526	/nfs/dbraw/zinc/37/55/26/583375526.db2.gz	GBQNYJFVFZVGBZ-XCBNKYQSSA-N	0	0	195.218	0.220	10	30		ACEERN
C=CCNC(=O)[C@H]1CC[C@H]1C(=O)OC	873739219	583375871	/nfs/dbraw/zinc/37/58/71/583375871.db2.gz	WFCASURIDBQDRL-JGVFFNPUSA-N	0	0	197.234	0.488	10	30		ACEERN
C#CCNC(=O)Cc1nc(CC)c[nH]1	873821659	583376807	/nfs/dbraw/zinc/37/68/07/583376807.db2.gz	PBLICYGCOUMBNJ-UHFFFAOYSA-N	0	0	191.234	0.264	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H]1c1c[nH]cn1	873821216	583377303	/nfs/dbraw/zinc/37/73/03/583377303.db2.gz	GSUYYFPGOANSEK-HTQZYQBOSA-N	0	0	189.218	0.263	10	30		ACEERN
C#CCNC(=O)[C@H](O)C(C)(C)CC	873821664	583377549	/nfs/dbraw/zinc/37/75/49/583377549.db2.gz	PEPGTULYXOIDCW-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCNC(=O)[C@@H](O)C(C)(C)CC	873821663	583377716	/nfs/dbraw/zinc/37/77/16/583377716.db2.gz	PEPGTULYXOIDCW-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
COC(OC)C(=O)N(CC#N)C1CC1	874177714	583380882	/nfs/dbraw/zinc/38/08/82/583380882.db2.gz	HAWSTRLAEWTVEH-UHFFFAOYSA-N	0	0	198.222	0.120	10	30		ACEERN
CN(CC#N)C(=O)c1cc(Cl)no1	874256193	583381052	/nfs/dbraw/zinc/38/10/52/583381052.db2.gz	DPDITVVIVMWLTE-UHFFFAOYSA-N	0	0	199.597	0.924	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C1=CCC1	876077693	583385967	/nfs/dbraw/zinc/38/59/67/583385967.db2.gz	ODNODGWSTSRAAT-JTQLQIEISA-N	0	0	193.246	0.861	10	30		ACEERN
C#CC(=O)Nc1cnn(CC)c1C	874819908	583383361	/nfs/dbraw/zinc/38/33/61/583383361.db2.gz	PDLBTKAUWXEYQH-UHFFFAOYSA-N	0	0	177.207	0.783	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](C#C)CC1	874866337	583383467	/nfs/dbraw/zinc/38/34/67/583383467.db2.gz	JJVQAIBHLIQNDD-MGCOHNPYSA-N	0	0	175.231	0.928	10	30		ACEERN
C#CC(=O)N1CCC[C@H](C(=O)OC)C1	125345087	583383569	/nfs/dbraw/zinc/38/35/69/583383569.db2.gz	VBCGMFUKWWQTFS-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(=O)[C@@H](C)O)CC1	874861600	583383626	/nfs/dbraw/zinc/38/36/26/583383626.db2.gz	QOTJAOKLRRIMFX-OPRDCNLKSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(=O)COC)CC1	874867133	583383663	/nfs/dbraw/zinc/38/36/63/583383663.db2.gz	RDYAUJDXYVAEBN-MGCOHNPYSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(=O)[C@H](C)O)CC1	874861599	583383676	/nfs/dbraw/zinc/38/36/76/583383676.db2.gz	QOTJAOKLRRIMFX-GUBZILKMSA-N	0	0	195.262	0.675	10	30		ACEERN
C#C[C@H]1CC[C@H](NC(=O)CO)CC1	874861351	583383806	/nfs/dbraw/zinc/38/38/06/583383806.db2.gz	LISSKQOAOUGEGC-KYZUINATSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCC[N@H+]1CCC[C@@H](C(=O)OC)C1	125351515	583383976	/nfs/dbraw/zinc/38/39/76/583383976.db2.gz	OXRXBVAEAHNWGH-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](C(=O)OC)C1	125344796	583384027	/nfs/dbraw/zinc/38/40/27/583384027.db2.gz	VBCGMFUKWWQTFS-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1C(=O)OC	125344365	583384152	/nfs/dbraw/zinc/38/41/52/583384152.db2.gz	JJYXWJWKBWJNAG-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CCC[N@H+]1CCC[C@H](C(=O)OC)C1	125351754	583384237	/nfs/dbraw/zinc/38/42/37/583384237.db2.gz	OXRXBVAEAHNWGH-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC=CC1	875719060	583384611	/nfs/dbraw/zinc/38/46/11/583384611.db2.gz	FZYZDWVHOHRKBF-MRVPVSSYSA-N	0	0	164.208	0.590	10	30		ACEERN
C=CCONC(=O)NC/C=C/C	875651240	583384670	/nfs/dbraw/zinc/38/46/70/583384670.db2.gz	QMYXQJSOUFKWAJ-HWKANZROSA-N	0	0	170.212	0.979	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H]1CCC[C@@H]1O	875718272	583384951	/nfs/dbraw/zinc/38/49/51/583384951.db2.gz	AUJIVVBHESUSEQ-VGMNWLOBSA-N	0	0	196.250	0.221	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC=CC1	875719110	583384954	/nfs/dbraw/zinc/38/49/54/583384954.db2.gz	FZYZDWVHOHRKBF-QMMMGPOBSA-N	0	0	164.208	0.590	10	30		ACEERN
C=CCONC(=O)NC/C=C\C	875651241	583384958	/nfs/dbraw/zinc/38/49/58/583384958.db2.gz	QMYXQJSOUFKWAJ-HYXAFXHYSA-N	0	0	170.212	0.979	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H]1CCC[C@@H]1O	875718271	583385305	/nfs/dbraw/zinc/38/53/05/583385305.db2.gz	AUJIVVBHESUSEQ-CIUDSAMLSA-N	0	0	196.250	0.221	10	30		ACEERN
C=CCONC(=O)NCC1COC1	875650499	583385309	/nfs/dbraw/zinc/38/53/09/583385309.db2.gz	JCFXMIXJDGIHRN-UHFFFAOYSA-N	0	0	186.211	0.050	10	30		ACEERN
N#CCCNC(=O)N1CC=CC1	875539772	583385394	/nfs/dbraw/zinc/38/53/94/583385394.db2.gz	FIRLMGVSDRJTNR-UHFFFAOYSA-N	0	0	165.196	0.481	10	30		ACEERN
C=CCONC(=O)NCc1cocn1	875651706	583385445	/nfs/dbraw/zinc/38/54/45/583385445.db2.gz	UEZKOVJSTBXUFB-UHFFFAOYSA-N	0	0	197.194	0.591	10	30		ACEERN
C#CCN(C)C(=O)NC/C=C/C	875875286	583386265	/nfs/dbraw/zinc/38/62/65/583386265.db2.gz	GIRLQMMYUOQYHR-GQCTYLIASA-N	0	0	166.224	0.837	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C1=CCC1	876077696	583386276	/nfs/dbraw/zinc/38/62/76/583386276.db2.gz	ODNODGWSTSRAAT-SNVBAGLBSA-N	0	0	193.246	0.861	10	30		ACEERN
C#CCN(C)C(=O)NC/C=C\C	875875287	583386410	/nfs/dbraw/zinc/38/64/10/583386410.db2.gz	GIRLQMMYUOQYHR-XQRVVYSFSA-N	0	0	166.224	0.837	10	30		ACEERN
C=C(Cl)CNC(=O)c1nccn1C	125927269	583386659	/nfs/dbraw/zinc/38/66/59/583386659.db2.gz	PLYBAPGFMJTMHR-UHFFFAOYSA-N	0	0	199.641	0.902	10	30		ACEERN
C#CC(=O)NC1CC2(CO[C@H](C)C2)C1	888738288	583392540	/nfs/dbraw/zinc/39/25/40/583392540.db2.gz	IQAMZZPAWFHAFE-FKTRJACZSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)NC1CC2(CO[C@@H](C)C2)C1	888738289	583392725	/nfs/dbraw/zinc/39/27/25/583392725.db2.gz	IQAMZZPAWFHAFE-SILCLGDVSA-N	0	0	193.246	0.693	10	30		ACEERN
C=CC[C@H](C(=O)OC)N(C)CCO	877950281	583400932	/nfs/dbraw/zinc/40/09/32/583400932.db2.gz	ZTKNCLDOUAUGEA-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N(C)CCO	877950284	583401339	/nfs/dbraw/zinc/40/13/39/583401339.db2.gz	ZTKNCLDOUAUGEA-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C#CCNC(=O)Cc1cnc(C)o1	877966505	583401979	/nfs/dbraw/zinc/40/19/79/583401979.db2.gz	MYXBRTOVVSGHKX-UHFFFAOYSA-N	0	0	178.191	0.275	10	30		ACEERN
C=CC[N@@H+](CCn1cnnn1)C(C)C	877975757	583402170	/nfs/dbraw/zinc/40/21/70/583402170.db2.gz	JTBKGABDWRCAGY-UHFFFAOYSA-N	0	0	195.270	0.570	10	30		ACEERN
C=CC(C)(C)CC(=O)N[C@H](C)C(N)=O	877994402	583402840	/nfs/dbraw/zinc/40/28/40/583402840.db2.gz	FKUMWIMYLJGODG-SSDOTTSWSA-N	0	0	198.266	0.579	10	30		ACEERN
C=CC[C@H](C(=O)OC)N(CC)CC#N	878033036	583403131	/nfs/dbraw/zinc/40/31/31/583403131.db2.gz	VTUJWKWUIHHZFD-SECBINFHSA-N	0	0	196.250	0.950	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N(CC)CC#N	878033038	583403267	/nfs/dbraw/zinc/40/32/67/583403267.db2.gz	VTUJWKWUIHHZFD-VIFPVBQESA-N	0	0	196.250	0.950	10	30		ACEERN
C=CC[C@H](C(=O)OC)N(C)CC#N	878042829	583403734	/nfs/dbraw/zinc/40/37/34/583403734.db2.gz	IOJXEYMDSUXHPW-MRVPVSSYSA-N	0	0	182.223	0.559	10	30		ACEERN
C=CC[C@@H](C)[N@@H+]1CCNC(=O)CC1	878050460	583403777	/nfs/dbraw/zinc/40/37/77/583403777.db2.gz	WXSAVMJBEHQWRY-SECBINFHSA-N	0	0	182.267	0.773	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N(C)CC#N	878042830	583403900	/nfs/dbraw/zinc/40/39/00/583403900.db2.gz	IOJXEYMDSUXHPW-QMMMGPOBSA-N	0	0	182.223	0.559	10	30		ACEERN
C=CC[C@H](C)[N@@H+]1CCNC(=O)CC1	878050461	583404050	/nfs/dbraw/zinc/40/40/50/583404050.db2.gz	WXSAVMJBEHQWRY-VIFPVBQESA-N	0	0	182.267	0.773	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]1C1CCOCC1	878095367	583405585	/nfs/dbraw/zinc/40/55/85/583405585.db2.gz	VUGUUGJJPYFYMI-JGVFFNPUSA-N	0	0	185.223	0.555	10	30		ACEERN
C=C1CC(C)(C(=O)NO)C1	878096636	583405391	/nfs/dbraw/zinc/40/53/91/583405391.db2.gz	WPDYFWNUJMWXLG-UHFFFAOYSA-N	0	0	141.170	0.848	10	30		ACEERN
C#CCN(CC#C)CCc1cnccn1	878151880	583406290	/nfs/dbraw/zinc/40/62/90/583406290.db2.gz	DXOGUTRJAVYRKU-UHFFFAOYSA-N	0	0	199.257	0.588	10	30		ACEERN
C#CCN(CC#C)CC(C)=O	878153258	583406307	/nfs/dbraw/zinc/40/63/07/583406307.db2.gz	QYYYLEHFYWRQHY-UHFFFAOYSA-N	0	0	149.193	0.144	10	30		ACEERN
C#CC[N@H+](CC)CCc1cnccn1	878166842	583406923	/nfs/dbraw/zinc/40/69/23/583406923.db2.gz	HIOQWHJBMTTXCR-UHFFFAOYSA-N	0	0	189.262	0.974	10	30		ACEERN
C#CCN(CC#C)CCN(C#N)CC	878153886	583406964	/nfs/dbraw/zinc/40/69/64/583406964.db2.gz	XYFLFBDRGUDIPI-UHFFFAOYSA-N	0	0	189.262	0.358	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N(C)CCC#N	878175537	583407394	/nfs/dbraw/zinc/40/73/94/583407394.db2.gz	VIKROOGEJYZECK-VIFPVBQESA-N	0	0	196.250	0.950	10	30		ACEERN
C=CC[C@H](C(=O)OC)N(C)CCC#N	878175536	583407690	/nfs/dbraw/zinc/40/76/90/583407690.db2.gz	VIKROOGEJYZECK-SECBINFHSA-N	0	0	196.250	0.950	10	30		ACEERN
C#CCCCCCN1CC(=O)N(C)C1	878376954	583409291	/nfs/dbraw/zinc/40/92/91/583409291.db2.gz	GWZSXIMYJXKYOK-UHFFFAOYSA-N	0	0	194.278	0.912	10	30		ACEERN
C=CC[C@H](C)N1CC(=O)N(C)C1	878377671	583409582	/nfs/dbraw/zinc/40/95/82/583409582.db2.gz	WIHNTEPIZCYBGI-QMMMGPOBSA-N	0	0	168.240	0.683	10	30		ACEERN
C=CC[C@@H](C)N1CC(=O)N(C)C1	878377670	583409977	/nfs/dbraw/zinc/40/99/77/583409977.db2.gz	WIHNTEPIZCYBGI-MRVPVSSYSA-N	0	0	168.240	0.683	10	30		ACEERN
C#CCN(CCN(C#N)CC)C1CC1	878434703	583410609	/nfs/dbraw/zinc/41/06/09/583410609.db2.gz	QBCDTRJUSGMPCW-UHFFFAOYSA-N	0	0	191.278	0.887	10	30		ACEERN
C#CCN(C)[C@H](CC=C)C(=O)OC	878501438	583411449	/nfs/dbraw/zinc/41/14/49/583411449.db2.gz	PIXHAJNQIOFDLI-SECBINFHSA-N	0	0	181.235	0.669	10	30		ACEERN
C#C[C@@H](C)N(C)CCN(C#N)CC	878517725	583411644	/nfs/dbraw/zinc/41/16/44/583411644.db2.gz	VWFDDKRGFOHRGP-SNVBAGLBSA-N	0	0	179.267	0.743	10	30		ACEERN
C#C[C@H](C)N(C)CCN(C#N)CC	878517724	583411820	/nfs/dbraw/zinc/41/18/20/583411820.db2.gz	VWFDDKRGFOHRGP-JTQLQIEISA-N	0	0	179.267	0.743	10	30		ACEERN
C#CCN(C)[C@@H](CC=C)C(=O)OC	878501441	583412163	/nfs/dbraw/zinc/41/21/63/583412163.db2.gz	PIXHAJNQIOFDLI-VIFPVBQESA-N	0	0	181.235	0.669	10	30		ACEERN
C#CCN1C[C@@H](C)N(CC#N)[C@H](C)C1	878776276	583414002	/nfs/dbraw/zinc/41/40/02/583414002.db2.gz	UQPCKUPAVMPOSD-GHMZBOCLSA-N	0	0	191.278	0.538	10	30		ACEERN
C=CC[C@@H](N[C@@H](C)CC#N)C(=O)OC	878820096	583414021	/nfs/dbraw/zinc/41/40/21/583414021.db2.gz	GVGCEZYNPBNLIK-DTWKUNHWSA-N	0	0	196.250	0.996	10	30		ACEERN
C=CC[C@@H](N[C@H](C)CC#N)C(=O)OC	878820098	583414406	/nfs/dbraw/zinc/41/44/06/583414406.db2.gz	GVGCEZYNPBNLIK-RKDXNWHRSA-N	0	0	196.250	0.996	10	30		ACEERN
C=CC[C@H](N[C@@H](C)CC#N)C(=O)OC	878820097	583414533	/nfs/dbraw/zinc/41/45/33/583414533.db2.gz	GVGCEZYNPBNLIK-IUCAKERBSA-N	0	0	196.250	0.996	10	30		ACEERN
C=CC[C@H](N[C@H](C)CC#N)C(=O)OC	878820093	583414666	/nfs/dbraw/zinc/41/46/66/583414666.db2.gz	GVGCEZYNPBNLIK-BDAKNGLRSA-N	0	0	196.250	0.996	10	30		ACEERN
C#CCN1C[C@H](C)N(CC#N)[C@@H](C)C1	878776281	583414722	/nfs/dbraw/zinc/41/47/22/583414722.db2.gz	UQPCKUPAVMPOSD-QWRGUYRKSA-N	0	0	191.278	0.538	10	30		ACEERN
C#CCN1C[C@H](C)N(CC#N)[C@H](C)C1	878776280	583414850	/nfs/dbraw/zinc/41/48/50/583414850.db2.gz	UQPCKUPAVMPOSD-PHIMTYICSA-N	0	0	191.278	0.538	10	30		ACEERN
C#CCCNC(=O)Cc1cnc(C)o1	878842598	583415024	/nfs/dbraw/zinc/41/50/24/583415024.db2.gz	UFDLDAZZGYIITN-UHFFFAOYSA-N	0	0	192.218	0.665	10	30		ACEERN
C#CCN(CC(=O)OC)C1CSC1	878910681	583415131	/nfs/dbraw/zinc/41/51/31/583415131.db2.gz	PZUGLKANGJFIFN-UHFFFAOYSA-N	0	0	199.275	0.210	10	30		ACEERN
C#CCN(CC#N)C1CSC1	878914197	583415319	/nfs/dbraw/zinc/41/53/19/583415319.db2.gz	PUNQZBQXYUQWQJ-UHFFFAOYSA-N	0	0	166.249	0.561	10	30		ACEERN
C#CCN(CC(C)=O)C1CSC1	878908986	583415382	/nfs/dbraw/zinc/41/53/82/583415382.db2.gz	FRNOMPRPDDUAOP-UHFFFAOYSA-N	0	0	183.276	0.626	10	30		ACEERN
C#CCN(CC#C)C1CSC1	878913274	583415431	/nfs/dbraw/zinc/41/54/31/583415431.db2.gz	IIHCDIRFOLMOGN-UHFFFAOYSA-N	0	0	165.261	0.670	10	30		ACEERN
C#CCN(CCC#N)C1CSC1	878913175	583415450	/nfs/dbraw/zinc/41/54/50/583415450.db2.gz	DOGDYCQSBIDSMZ-UHFFFAOYSA-N	0	0	180.276	0.951	10	30		ACEERN
C#CCN(CCOC)C1CSC1	878909398	583415786	/nfs/dbraw/zinc/41/57/86/583415786.db2.gz	BPRCRNQOBUFSLY-UHFFFAOYSA-N	0	0	185.292	0.683	10	30		ACEERN
C#CC[N@H+]1C[C@H](OC)C[C@]1(C)CO	879259958	583416709	/nfs/dbraw/zinc/41/67/09/583416709.db2.gz	RPMYZASCNHREQC-NXEZZACHSA-N	0	0	183.251	0.091	10	30		ACEERN
C=C[C@@H](C)NC(=O)COC1CC1	879135720	583416947	/nfs/dbraw/zinc/41/69/47/583416947.db2.gz	DLJHPBPXOUPWJX-SSDOTTSWSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@H]1CCNC1=O	879137008	583416883	/nfs/dbraw/zinc/41/68/83/583416883.db2.gz	UUSGQHQNKNJABM-HTQZYQBOSA-N	0	0	196.250	0.203	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@H]1CCNC1=O	879137009	583417045	/nfs/dbraw/zinc/41/70/45/583417045.db2.gz	UUSGQHQNKNJABM-JGVFFNPUSA-N	0	0	196.250	0.203	10	30		ACEERN
C#CCN(CC#C)C(=O)COC1CC1	879280411	583417048	/nfs/dbraw/zinc/41/70/48/583417048.db2.gz	HATLZAKKWZVMKZ-UHFFFAOYSA-N	0	0	191.230	0.260	10	30		ACEERN
C=C[C@H](C)NC(=O)COC1CC1	879135721	583417066	/nfs/dbraw/zinc/41/70/66/583417066.db2.gz	DLJHPBPXOUPWJX-ZETCQYMHSA-N	0	0	169.224	0.856	10	30		ACEERN
C#CC[N@H+]1C[C@H](OC)C[C@@]1(C)CO	879259961	583417254	/nfs/dbraw/zinc/41/72/54/583417254.db2.gz	RPMYZASCNHREQC-ZJUUUORDSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CC[N@H+]1C[C@@H](OC)C[C@@]1(C)CO	879259959	583417283	/nfs/dbraw/zinc/41/72/83/583417283.db2.gz	RPMYZASCNHREQC-UWVGGRQHSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CC[N@H+]1C[C@@H](OC)C[C@]1(C)CO	879259960	583417291	/nfs/dbraw/zinc/41/72/91/583417291.db2.gz	RPMYZASCNHREQC-VHSXEESVSA-N	0	0	183.251	0.091	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@@H]1CCNC1=O	879137011	583417307	/nfs/dbraw/zinc/41/73/07/583417307.db2.gz	UUSGQHQNKNJABM-YUMQZZPRSA-N	0	0	196.250	0.203	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@@H]1CCNC1=O	879137010	583417375	/nfs/dbraw/zinc/41/73/75/583417375.db2.gz	UUSGQHQNKNJABM-SFYZADRCSA-N	0	0	196.250	0.203	10	30		ACEERN
C#Cc1ccc(C(N)=O)nc1	209821469	583417571	/nfs/dbraw/zinc/41/75/71/583417571.db2.gz	FJTQVSWKFCIPGA-UHFFFAOYSA-N	0	0	146.149	0.162	10	30		ACEERN
CC#CCNC(=O)COC1CC1	879331498	583418025	/nfs/dbraw/zinc/41/80/25/583418025.db2.gz	IAEXLVZEJNBWMX-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCN1C2CCC1(C(=O)OC)CC2	879326867	583418186	/nfs/dbraw/zinc/41/81/86/583418186.db2.gz	WHGKLJVTSFMCPO-UHFFFAOYSA-N	0	0	193.246	0.790	10	30		ACEERN
C#CCN(C)C(=O)NCC(F)F	879757829	583423113	/nfs/dbraw/zinc/42/31/13/583423113.db2.gz	HLAGCHOEHMWVCY-UHFFFAOYSA-N	0	0	176.166	0.526	10	30		ACEERN
C#CCCN(CC#N)CCC(=O)OC	879472398	583419047	/nfs/dbraw/zinc/41/90/47/583419047.db2.gz	XVYNZSORBITXFL-UHFFFAOYSA-N	0	0	194.234	0.398	10	30		ACEERN
C=CCOCCNC(=O)COC1CC1	879423507	583419283	/nfs/dbraw/zinc/41/92/83/583419283.db2.gz	GLONFZFZSSDRBL-UHFFFAOYSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCCN(CC#N)CCC(=O)OC	879471966	583419388	/nfs/dbraw/zinc/41/93/88/583419388.db2.gz	LGYGLLNNUYAMGM-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
C=C(C)CN(CC#N)CCC(=O)OC	879474052	583419393	/nfs/dbraw/zinc/41/93/93/583419393.db2.gz	UDHVNSKRAKMHPT-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
C=CCN(C)C(=O)COC1CC1	879548637	583419895	/nfs/dbraw/zinc/41/98/95/583419895.db2.gz	FMDOPXBQYSGFNF-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C#C[C@@H](C)NC(=O)Cc1cnc(C)o1	879538996	583419962	/nfs/dbraw/zinc/41/99/62/583419962.db2.gz	ONBPSVJJRJTMBD-SSDOTTSWSA-N	0	0	192.218	0.663	10	30		ACEERN
C=C(C)CNC(=O)C[C@@H]1CCNC1=O	879551216	583420425	/nfs/dbraw/zinc/42/04/25/583420425.db2.gz	POUQMUKADNFLDF-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCN(C)C(=O)C[C@H]1CCNC1=O	879548677	583420477	/nfs/dbraw/zinc/42/04/77/583420477.db2.gz	GQJRKXWQJJVJLT-MRVPVSSYSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCN(C)C(=O)C[C@@H]1CCNC1=O	879548678	583420502	/nfs/dbraw/zinc/42/05/02/583420502.db2.gz	GQJRKXWQJJVJLT-QMMMGPOBSA-N	0	0	196.250	0.157	10	30		ACEERN
C=C(C)CNC(=O)C[C@H]1CCNC1=O	879551215	583420732	/nfs/dbraw/zinc/42/07/32/583420732.db2.gz	POUQMUKADNFLDF-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1cnc(C)o1	879538997	583420748	/nfs/dbraw/zinc/42/07/48/583420748.db2.gz	ONBPSVJJRJTMBD-ZETCQYMHSA-N	0	0	192.218	0.663	10	30		ACEERN
C=CCN1CC(=O)N(C2CCC2)C1=O	127956133	583421253	/nfs/dbraw/zinc/42/12/53/583421253.db2.gz	ASRFDKPVPUJXEH-UHFFFAOYSA-N	0	0	194.234	0.989	10	30		ACEERN
C#CC[N@H+]1C[C@@H](O)CC(C)(C)C1	879617030	583421779	/nfs/dbraw/zinc/42/17/79/583421779.db2.gz	KFMXMQFMFCDCPP-VIFPVBQESA-N	0	0	167.252	0.712	10	30		ACEERN
CCC#C[C@H](C)[N@@H+]1CC[C@@H](O)[C@@H](O)C1	879609637	583421801	/nfs/dbraw/zinc/42/18/01/583421801.db2.gz	DETHKCRLMDYFOY-AXFHLTTASA-N	0	0	197.278	0.216	10	30		ACEERN
C#CCN(C)C(=O)Cc1cnc(C)o1	879715650	583421974	/nfs/dbraw/zinc/42/19/74/583421974.db2.gz	HTUKDEPEAGDRJX-UHFFFAOYSA-N	0	0	192.218	0.617	10	30		ACEERN
C#CC[N@H+]1C[C@H](O)CC(C)(C)C1	879617029	583422154	/nfs/dbraw/zinc/42/21/54/583422154.db2.gz	KFMXMQFMFCDCPP-SECBINFHSA-N	0	0	167.252	0.712	10	30		ACEERN
CCC#C[C@@H](C)[N@@H+]1CC[C@@H](O)[C@@H](O)C1	879609638	583422383	/nfs/dbraw/zinc/42/23/83/583422383.db2.gz	DETHKCRLMDYFOY-MXWKQRLJSA-N	0	0	197.278	0.216	10	30		ACEERN
CCON(CC)CC(=O)NCCC#N	879794306	583422900	/nfs/dbraw/zinc/42/29/00/583422900.db2.gz	ADTYCWVDKIMGIF-UHFFFAOYSA-N	0	0	199.254	0.290	10	30		ACEERN
C#CCSc1ncnn1C	127970633	583423095	/nfs/dbraw/zinc/42/30/95/583423095.db2.gz	HQQZVGJEBADHFR-UHFFFAOYSA-N	0	0	153.210	0.540	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)COC1CC1	879779234	583423146	/nfs/dbraw/zinc/42/31/46/583423146.db2.gz	UJYHIRWRUOZKNA-MRVPVSSYSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C2CCC2)C1=O	127965020	583423215	/nfs/dbraw/zinc/42/32/15/583423215.db2.gz	GLASBICRTNPQAS-QMMMGPOBSA-N	0	0	192.218	0.483	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C2CCC2)C1=O	127964765	583423257	/nfs/dbraw/zinc/42/32/57/583423257.db2.gz	GLASBICRTNPQAS-MRVPVSSYSA-N	0	0	192.218	0.483	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)COC1CC1	879779235	583423309	/nfs/dbraw/zinc/42/33/09/583423309.db2.gz	UJYHIRWRUOZKNA-QMMMGPOBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCNC(=O)CCN(CC)OCC	879799695	583424735	/nfs/dbraw/zinc/42/47/35/583424735.db2.gz	QZRAKXJHQQXFHU-UHFFFAOYSA-N	0	0	198.266	0.399	10	30		ACEERN
N#CC1CN(C(=O)COC2CC2)C1	880115280	583425732	/nfs/dbraw/zinc/42/57/32/583425732.db2.gz	PSFVFLOCUFTVLX-UHFFFAOYSA-N	0	0	180.207	0.147	10	30		ACEERN
CC#CCN(C)C(=O)COC1CC1	880144325	583426399	/nfs/dbraw/zinc/42/63/99/583426399.db2.gz	CMVGKPHXPFARGH-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCC1(O)CCN(CC(C)=O)CC1	880482897	583433398	/nfs/dbraw/zinc/43/33/98/583433398.db2.gz	UVCDDTFFFNAPMD-UHFFFAOYSA-N	0	0	195.262	0.426	10	30		ACEERN
C#CCC1(O)CCN(CCC#N)CC1	880478245	583433428	/nfs/dbraw/zinc/43/34/28/583433428.db2.gz	YEWMHWBHHCBROL-UHFFFAOYSA-N	0	0	192.262	0.750	10	30		ACEERN
C=C(Cl)CN1CC=C[C@H]1CO	880486488	583433689	/nfs/dbraw/zinc/43/36/89/583433689.db2.gz	SHPKUVKYHFPPCN-QMMMGPOBSA-N	0	0	173.643	0.972	10	30		ACEERN
C=C(Cl)CN1CC=C[C@@H]1CO	880486487	583434029	/nfs/dbraw/zinc/43/40/29/583434029.db2.gz	SHPKUVKYHFPPCN-MRVPVSSYSA-N	0	0	173.643	0.972	10	30		ACEERN
C#CCC1(O)CCN(CC#N)CC1	880479616	583434063	/nfs/dbraw/zinc/43/40/63/583434063.db2.gz	YIAUFDJKDUEPCM-UHFFFAOYSA-N	0	0	178.235	0.360	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)NOCC)C1	888829140	583437485	/nfs/dbraw/zinc/43/74/85/583437485.db2.gz	YFBYYYBMNYSLGM-VIFPVBQESA-N	0	0	196.250	0.993	10	30		ACEERN
C=CCCNC(=O)C[C@H]1CCNC1=O	880669988	583437620	/nfs/dbraw/zinc/43/76/20/583437620.db2.gz	PJFZEZLGSGPTRE-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
N#CCN1CCc2ncncc2C1	880592943	583437804	/nfs/dbraw/zinc/43/78/04/583437804.db2.gz	HNLDPRZCNOKSSD-UHFFFAOYSA-N	0	0	174.207	0.358	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)NOCC)C1	888829139	583437828	/nfs/dbraw/zinc/43/78/28/583437828.db2.gz	YFBYYYBMNYSLGM-SECBINFHSA-N	0	0	196.250	0.993	10	30		ACEERN
C=C(C)Cn1cc(CC(=O)OC)nn1	881009030	583439347	/nfs/dbraw/zinc/43/93/47/583439347.db2.gz	BPWFUXNXTCEQMX-UHFFFAOYSA-N	0	0	195.222	0.570	10	30		ACEERN
CC#CCN(C)[C@@H](CC(C)C)C(N)=O	880590610	583437899	/nfs/dbraw/zinc/43/78/99/583437899.db2.gz	NLUFIFBPEOFLLN-JTQLQIEISA-N	0	0	196.294	0.842	10	30		ACEERN
C=CCCNC(=O)C[C@@H]1CCNC1=O	880669990	583438011	/nfs/dbraw/zinc/43/80/11/583438011.db2.gz	PJFZEZLGSGPTRE-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C#CCN(C)[C@@H](CC(C)C)C(N)=O	880587365	583438041	/nfs/dbraw/zinc/43/80/41/583438041.db2.gz	BEVTUIPUJICFNE-VIFPVBQESA-N	0	0	182.267	0.451	10	30		ACEERN
N#CCC1CN(C(=O)COC2CC2)C1	880672623	583438286	/nfs/dbraw/zinc/43/82/86/583438286.db2.gz	XMXRFLJNKCQOLP-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	888842089	583439373	/nfs/dbraw/zinc/43/93/73/583439373.db2.gz	HURZZQDGOMFXTQ-BIIVNPBRSA-N	0	0	191.230	0.302	10	30		ACEERN
C=CCCCn1cc(CON)nn1	881193452	583441226	/nfs/dbraw/zinc/44/12/26/583441226.db2.gz	BFYFNEXGMORDAW-UHFFFAOYSA-N	0	0	182.227	0.635	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](C)C(F)F	881280798	583441627	/nfs/dbraw/zinc/44/16/27/583441627.db2.gz	SCTNJVNDQINKJS-WDSKDSINSA-N	0	0	190.193	0.961	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@H](C)C(F)F	881280795	583441744	/nfs/dbraw/zinc/44/17/44/583441744.db2.gz	SCTNJVNDQINKJS-PHDIDXHHSA-N	0	0	190.193	0.961	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)C(F)F	881283183	583441769	/nfs/dbraw/zinc/44/17/69/583441769.db2.gz	RCWUHSIJXPHPAT-LURJTMIESA-N	0	0	190.193	0.963	10	30		ACEERN
C#CCN(C)C(=O)N[C@@H](C)C(F)F	881277274	583441831	/nfs/dbraw/zinc/44/18/31/583441831.db2.gz	FJNWWKGLFIPUML-LURJTMIESA-N	0	0	190.193	0.915	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H](C)C(F)F	881280794	583441886	/nfs/dbraw/zinc/44/18/86/583441886.db2.gz	SCTNJVNDQINKJS-NTSWFWBYSA-N	0	0	190.193	0.961	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](C)C(F)F	881280797	583442065	/nfs/dbraw/zinc/44/20/65/583442065.db2.gz	SCTNJVNDQINKJS-RITPCOANSA-N	0	0	190.193	0.961	10	30		ACEERN
C=CCONC(=O)Nc1cn(C)nn1	881212604	583442091	/nfs/dbraw/zinc/44/20/91/583442091.db2.gz	MDAITIOQGJKLNA-UHFFFAOYSA-N	0	0	197.198	0.054	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)C(F)F	881283184	583442113	/nfs/dbraw/zinc/44/21/13/583442113.db2.gz	RCWUHSIJXPHPAT-ZCFIWIBFSA-N	0	0	190.193	0.963	10	30		ACEERN
C#CCNC(=O)N[C@H](C)C(F)F	881282779	583442151	/nfs/dbraw/zinc/44/21/51/583442151.db2.gz	MJWUKFFOCHENNF-RXMQYKEDSA-N	0	0	176.166	0.572	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)C(F)F	881282780	583442236	/nfs/dbraw/zinc/44/22/36/583442236.db2.gz	MJWUKFFOCHENNF-YFKPBYRVSA-N	0	0	176.166	0.572	10	30		ACEERN
C#CCN(C)C(=O)N[C@H](C)C(F)F	881277275	583442383	/nfs/dbraw/zinc/44/23/83/583442383.db2.gz	FJNWWKGLFIPUML-ZCFIWIBFSA-N	0	0	190.193	0.915	10	30		ACEERN
C=C(C)[C@@H](CO)n1cc([C@@H](C)O)nn1	881321365	583442743	/nfs/dbraw/zinc/44/27/43/583442743.db2.gz	SMMHBRBYZICADL-VXNVDRBHSA-N	0	0	197.238	0.441	10	30		ACEERN
C=C(C)[C@@H](CO)n1cc([C@H](C)O)nn1	881321364	583442857	/nfs/dbraw/zinc/44/28/57/583442857.db2.gz	SMMHBRBYZICADL-IONNQARKSA-N	0	0	197.238	0.441	10	30		ACEERN
C=C(C)[C@H](CO)n1cc([C@@H](C)O)nn1	881321362	583443053	/nfs/dbraw/zinc/44/30/53/583443053.db2.gz	SMMHBRBYZICADL-APPZFPTMSA-N	0	0	197.238	0.441	10	30		ACEERN
C=C(C)[C@H](CO)n1cc([C@H](C)O)nn1	881321363	583443226	/nfs/dbraw/zinc/44/32/26/583443226.db2.gz	SMMHBRBYZICADL-CBAPKCEASA-N	0	0	197.238	0.441	10	30		ACEERN
C#CCC(CC#C)C(=O)NC1COC1	881333849	583443328	/nfs/dbraw/zinc/44/33/28/583443328.db2.gz	MVTBJXHKXDPKLB-UHFFFAOYSA-N	0	0	191.230	0.164	10	30		ACEERN
C#CCOCCC(=O)N1CC[C@@H]1C	881481119	583444174	/nfs/dbraw/zinc/44/41/74/583444174.db2.gz	CHWCXTPVLYRBQF-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCOCCC(=O)N1CC[C@H]1C	881481118	583444198	/nfs/dbraw/zinc/44/41/98/583444198.db2.gz	CHWCXTPVLYRBQF-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CON=CC(=O)N1CCC(F)CC1	881610945	583445918	/nfs/dbraw/zinc/44/59/18/583445918.db2.gz	DAWYBVLKHROZNH-UHFFFAOYSA-N	0	0	188.202	0.579	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2CCCO2)C1	881942101	583447503	/nfs/dbraw/zinc/44/75/03/583447503.db2.gz	UKRVADAHIWSFQG-QMMMGPOBSA-N	0	0	197.209	0.349	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](C#N)CC)C1	881938463	583447522	/nfs/dbraw/zinc/44/75/22/583447522.db2.gz	NRQKBIHSFBDUNJ-MRVPVSSYSA-N	0	0	194.209	0.720	10	30		ACEERN
C#CC1(F)CN(C(=O)C2CC(=O)C2)C1	881941514	583447562	/nfs/dbraw/zinc/44/75/62/583447562.db2.gz	JTHMOKXQHONFGV-UHFFFAOYSA-N	0	0	195.193	0.149	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H]2C[C@@H]2C)C1	881939235	583447593	/nfs/dbraw/zinc/44/75/93/583447593.db2.gz	FGYROMAIBIWDLS-YUMQZZPRSA-N	0	0	181.210	0.826	10	30		ACEERN
C#CC1(F)CN(C(=O)c2cnco2)C1	881941700	583447640	/nfs/dbraw/zinc/44/76/40/583447640.db2.gz	NDAGIRZAYRVDTA-UHFFFAOYSA-N	0	0	194.165	0.472	10	30		ACEERN
C#CC1(F)CN(C(=O)c2ccc[nH]2)C1	881946787	583447671	/nfs/dbraw/zinc/44/76/71/583447671.db2.gz	WXSWNCJWZJWJLJ-UHFFFAOYSA-N	0	0	192.193	0.812	10	30		ACEERN
C#CC1(F)CN(C(=O)c2cc[nH]n2)C1	881946086	583447691	/nfs/dbraw/zinc/44/76/91/583447691.db2.gz	CYOQBHSJWVDBBW-UHFFFAOYSA-N	0	0	193.181	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)C2(OC)CC2)C1	881938270	583447798	/nfs/dbraw/zinc/44/77/98/583447798.db2.gz	GPIUACQUNWNDHF-UHFFFAOYSA-N	0	0	197.209	0.349	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2C[C@H]2C)C1	881940463	583447805	/nfs/dbraw/zinc/44/78/05/583447805.db2.gz	FGYROMAIBIWDLS-HTQZYQBOSA-N	0	0	181.210	0.826	10	30		ACEERN
C#CC1(F)CN(C(=O)COC(C)C)C1	881945646	583447808	/nfs/dbraw/zinc/44/78/08/583447808.db2.gz	SSRAMJWDUAUTGD-UHFFFAOYSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2C[C@@H]2C)C1	881947048	583447818	/nfs/dbraw/zinc/44/78/18/583447818.db2.gz	FGYROMAIBIWDLS-JGVFFNPUSA-N	0	0	181.210	0.826	10	30		ACEERN
C#CC1(F)CN(C(=O)CCCOC)C1	881947429	583447852	/nfs/dbraw/zinc/44/78/52/583447852.db2.gz	WPGJGDYUWJJHGH-UHFFFAOYSA-N	0	0	199.225	0.597	10	30		ACEERN
C#CC1(F)CN(C(=O)c2cc[nH]c2)C1	881944678	583447857	/nfs/dbraw/zinc/44/78/57/583447857.db2.gz	YYPBTEVLNZKVDR-UHFFFAOYSA-N	0	0	192.193	0.812	10	30		ACEERN
C#CC1(F)CN(C(=O)CCOC)C1	881944609	583447864	/nfs/dbraw/zinc/44/78/64/583447864.db2.gz	WRNFRLZZWRBDDW-UHFFFAOYSA-N	0	0	185.198	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)(C)F)C1	881941310	583447881	/nfs/dbraw/zinc/44/78/81/583447881.db2.gz	GINFGVFNLVGJOA-UHFFFAOYSA-N	0	0	187.189	0.918	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](C)OCC)C1	881946183	583447913	/nfs/dbraw/zinc/44/79/13/583447913.db2.gz	DULBPWDRPYPFSE-MRVPVSSYSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)c2c[nH]cn2)C1	881944975	583447919	/nfs/dbraw/zinc/44/79/19/583447919.db2.gz	ZDLVHTDTNMPIKM-UHFFFAOYSA-N	0	0	193.181	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)COCCC)C1	881945025	583447922	/nfs/dbraw/zinc/44/79/22/583447922.db2.gz	APFFNTMTBQVUKW-UHFFFAOYSA-N	0	0	199.225	0.597	10	30		ACEERN
C#CC1(F)CN(C(=O)CC(C)(C)O)C1	881940156	583447937	/nfs/dbraw/zinc/44/79/37/583447937.db2.gz	BEWLYGFFLPTAHC-UHFFFAOYSA-N	0	0	199.225	0.331	10	30		ACEERN
C#CC1(F)CN(C(=O)c2cn[nH]c2)C1	881947313	583447940	/nfs/dbraw/zinc/44/79/40/583447940.db2.gz	ULTNVFIUGCAAHW-UHFFFAOYSA-N	0	0	193.181	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](C)C#N)C1	881943644	583447941	/nfs/dbraw/zinc/44/79/41/583447941.db2.gz	IJKVUAKQLVSDGM-SSDOTTSWSA-N	0	0	180.182	0.330	10	30		ACEERN
C#CC1(F)CN(C(=O)c2cocn2)C1	881943511	583447945	/nfs/dbraw/zinc/44/79/45/583447945.db2.gz	DIMVUYAJZWNMSO-UHFFFAOYSA-N	0	0	194.165	0.472	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)C)C1	881947380	583447954	/nfs/dbraw/zinc/44/79/54/583447954.db2.gz	LTCRPFJRBGSRJC-UHFFFAOYSA-N	0	0	169.199	0.826	10	30		ACEERN
C#CC1(F)CN(C(=O)C[C@H](C)OC)C1	881944959	583447973	/nfs/dbraw/zinc/44/79/73/583447973.db2.gz	YLLQPSIOWGKCRC-QMMMGPOBSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)(C)OC)C1	881944258	583447997	/nfs/dbraw/zinc/44/79/97/583447997.db2.gz	RSGOVDLYWVUQAR-UHFFFAOYSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)COCC=C)C1	881943682	583448003	/nfs/dbraw/zinc/44/80/03/583448003.db2.gz	JMEZPWPVDAEUOW-UHFFFAOYSA-N	0	0	197.209	0.373	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@](C)(O)C=C)C1	881937584	583448034	/nfs/dbraw/zinc/44/80/34/583448034.db2.gz	HNDGDAKFZPMSLH-VIFPVBQESA-N	0	0	197.209	0.107	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2CC23CC3)C1	881938430	583448037	/nfs/dbraw/zinc/44/80/37/583448037.db2.gz	MBGXRQKQALMVAD-QMMMGPOBSA-N	0	0	193.221	0.970	10	30		ACEERN
C#CCCCC(=O)N1CC(F)(C#C)C1	881940748	583448055	/nfs/dbraw/zinc/44/80/55/583448055.db2.gz	MBTRYXMWDCGTFI-UHFFFAOYSA-N	0	0	193.221	0.974	10	30		ACEERN
C#CC1(F)CN(C(=O)C2(C)CC2)C1	881942547	583448073	/nfs/dbraw/zinc/44/80/73/583448073.db2.gz	XCZOJSYHWHXFAO-UHFFFAOYSA-N	0	0	181.210	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)C23CC(C2)C3)C1	881936652	583448094	/nfs/dbraw/zinc/44/80/94/583448094.db2.gz	BNVJQBRIVRJCIX-UHFFFAOYSA-N	0	0	193.221	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)(F)F)C1	881937662	583448104	/nfs/dbraw/zinc/44/81/04/583448104.db2.gz	KRPJJCMNOGLTDS-UHFFFAOYSA-N	0	0	191.152	0.825	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](C#N)CC)C1	881938464	583448107	/nfs/dbraw/zinc/44/81/07/583448107.db2.gz	NRQKBIHSFBDUNJ-QMMMGPOBSA-N	0	0	194.209	0.720	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)(C)C#N)C1	881946882	583448118	/nfs/dbraw/zinc/44/81/18/583448118.db2.gz	NWUJQTPQIBLGGM-UHFFFAOYSA-N	0	0	194.209	0.720	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](CC)OC)C1	881944310	583448122	/nfs/dbraw/zinc/44/81/22/583448122.db2.gz	JYIATSDFQQCWGH-QMMMGPOBSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)CCOCC)C1	881944645	583448123	/nfs/dbraw/zinc/44/81/23/583448123.db2.gz	YAHNIVFNZKXRGC-UHFFFAOYSA-N	0	0	199.225	0.597	10	30		ACEERN
C#CC1(F)CN(C(=O)C2CC2)C1	881947032	583448149	/nfs/dbraw/zinc/44/81/49/583448149.db2.gz	DIZBFEUIPBDNLM-UHFFFAOYSA-N	0	0	167.183	0.580	10	30		ACEERN
C#CC1(F)CN(C(=O)CCCF)C1	881936623	583448177	/nfs/dbraw/zinc/44/81/77/583448177.db2.gz	APTLGOFHMBORLZ-UHFFFAOYSA-N	0	0	187.189	0.920	10	30		ACEERN
C#CC1(F)CN(C(=O)c2ccon2)C1	881945659	583448190	/nfs/dbraw/zinc/44/81/90/583448190.db2.gz	TVJIUDQMFTXECZ-UHFFFAOYSA-N	0	0	194.165	0.472	10	30		ACEERN
C#CC1(F)CN(C(=O)CCC)C1	881947468	583448199	/nfs/dbraw/zinc/44/81/99/583448199.db2.gz	MPVJRLJJZXUFJC-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](C)OCC)C1	881946185	583448207	/nfs/dbraw/zinc/44/82/07/583448207.db2.gz	DULBPWDRPYPFSE-QMMMGPOBSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(C)=O)C1	881947793	583448213	/nfs/dbraw/zinc/44/82/13/583448213.db2.gz	XJSZLCZVHMHODI-UHFFFAOYSA-N	0	0	141.145	0.190	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](C)C#N)C1	881943645	583448216	/nfs/dbraw/zinc/44/82/16/583448216.db2.gz	IJKVUAKQLVSDGM-ZETCQYMHSA-N	0	0	180.182	0.330	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H]2CC23CC3)C1	881938429	583448221	/nfs/dbraw/zinc/44/82/21/583448221.db2.gz	MBGXRQKQALMVAD-MRVPVSSYSA-N	0	0	193.221	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@](C)(O)C=C)C1	881937583	583448224	/nfs/dbraw/zinc/44/82/24/583448224.db2.gz	HNDGDAKFZPMSLH-SECBINFHSA-N	0	0	197.209	0.107	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](CC)OC)C1	881944309	583448229	/nfs/dbraw/zinc/44/82/29/583448229.db2.gz	JYIATSDFQQCWGH-MRVPVSSYSA-N	0	0	199.225	0.595	10	30		ACEERN
C#CC1(F)CN(C(=O)COCC)C1	881946453	583448239	/nfs/dbraw/zinc/44/82/39/583448239.db2.gz	MHCQBUUVYQHZOH-UHFFFAOYSA-N	0	0	185.198	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)C2CCC2)C1	881947780	583448243	/nfs/dbraw/zinc/44/82/43/583448243.db2.gz	WXWJZWSSCJUSRS-UHFFFAOYSA-N	0	0	181.210	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)C(F)(F)F)C1	881944158	583448280	/nfs/dbraw/zinc/44/82/80/583448280.db2.gz	ICMQFQOYHFHKLK-UHFFFAOYSA-N	0	0	195.115	0.732	10	30		ACEERN
C#CC1(F)CN(C(=O)CSC)C1	881948277	583448301	/nfs/dbraw/zinc/44/83/01/583448301.db2.gz	RQQVXEYYOYGNOC-UHFFFAOYSA-N	0	0	187.239	0.533	10	30		ACEERN
C#CC1(F)CN(C(=O)CCCC#N)C1	881937424	583448328	/nfs/dbraw/zinc/44/83/28/583448328.db2.gz	BDDRPPXXRKLWLU-UHFFFAOYSA-N	0	0	194.209	0.864	10	30		ACEERN
C#CC1(F)CN(C(=O)CC)C1	881947240	583448338	/nfs/dbraw/zinc/44/83/38/583448338.db2.gz	IRQYMYUGXGJRFH-UHFFFAOYSA-N	0	0	155.172	0.580	10	30		ACEERN
C#CC1(F)CN(C(=O)COC2CC2)C1	881936384	583448344	/nfs/dbraw/zinc/44/83/44/583448344.db2.gz	RWWAGUCNBAEGMS-UHFFFAOYSA-N	0	0	197.209	0.349	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H]2CCCO2)C1	881942100	583448352	/nfs/dbraw/zinc/44/83/52/583448352.db2.gz	UKRVADAHIWSFQG-MRVPVSSYSA-N	0	0	197.209	0.349	10	30		ACEERN
C#CC1(F)CN(C(=O)C(F)F)C1	881939471	583448354	/nfs/dbraw/zinc/44/83/54/583448354.db2.gz	JMFRQDQOTRJCDF-UHFFFAOYSA-N	0	0	177.125	0.435	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H]2C[C@H]2C)C1	881947049	583448373	/nfs/dbraw/zinc/44/83/73/583448373.db2.gz	FGYROMAIBIWDLS-SFYZADRCSA-N	0	0	181.210	0.826	10	30		ACEERN
C#CC1(F)CN(C(=O)C[C@@H](C)OC)C1	881944958	583448376	/nfs/dbraw/zinc/44/83/76/583448376.db2.gz	YLLQPSIOWGKCRC-MRVPVSSYSA-N	0	0	199.225	0.595	10	30		ACEERN
C=CC[C@H](SCCO)C(=O)OC	882079730	583448517	/nfs/dbraw/zinc/44/85/17/583448517.db2.gz	AHHKGLBSCXLPBO-ZETCQYMHSA-N	0	0	190.264	0.830	10	30		ACEERN
C=CCN(C)S(=O)(=O)C1CCC1	882086559	583448560	/nfs/dbraw/zinc/44/85/60/583448560.db2.gz	FGZREXFHIHVNDE-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
C=CC[C@@H](SCCO)C(=O)OC	882079729	583448866	/nfs/dbraw/zinc/44/88/66/583448866.db2.gz	AHHKGLBSCXLPBO-SSDOTTSWSA-N	0	0	190.264	0.830	10	30		ACEERN
CC(C)(C#N)CNC(=O)n1ccnc1	129385365	583449261	/nfs/dbraw/zinc/44/92/61/583449261.db2.gz	DEOYOZOIXOVBOB-UHFFFAOYSA-N	0	0	192.222	0.991	10	30		ACEERN
C#CCCCCCn1nnn(C)c1=O	882232240	583450253	/nfs/dbraw/zinc/45/02/53/583450253.db2.gz	KVRNBWARVGFZGK-UHFFFAOYSA-N	0	0	194.238	0.170	10	30		ACEERN
C#CCCn1ncc(C(=O)OCC)n1	882209592	583450257	/nfs/dbraw/zinc/45/02/57/583450257.db2.gz	ATUMARIZVYHEHY-UHFFFAOYSA-N	0	0	193.206	0.478	10	30		ACEERN
C=C(C)CCN1C(=O)COC1=O	882275912	583451285	/nfs/dbraw/zinc/45/12/85/583451285.db2.gz	FSLUNIINWNPFCP-UHFFFAOYSA-N	0	0	169.180	0.931	10	30		ACEERN
C#C[C@H](C)N(C)c1ncc(C=O)cn1	882270588	583451390	/nfs/dbraw/zinc/45/13/90/583451390.db2.gz	SGYPTJGDBMGEJE-QMMMGPOBSA-N	0	0	189.218	0.747	10	30		ACEERN
C#C[C@@H](C)N(C)c1ncc(C=O)cn1	882270587	583451538	/nfs/dbraw/zinc/45/15/38/583451538.db2.gz	SGYPTJGDBMGEJE-MRVPVSSYSA-N	0	0	189.218	0.747	10	30		ACEERN
C#CCCn1cc([N+](=O)[O-])c(C#N)n1	882250373	583451635	/nfs/dbraw/zinc/45/16/35/583451635.db2.gz	VJBCDUSXJXDHDJ-UHFFFAOYSA-N	0	0	190.162	0.686	10	30		ACEERN
Cc1ncnc(NCC#CCO)c1C	882318174	583452332	/nfs/dbraw/zinc/45/23/32/583452332.db2.gz	HWPOXESZTGTUOT-UHFFFAOYSA-N	0	0	191.234	0.501	10	30		ACEERN
C=CCCCC(=O)N1C[C@@H]2C[C@]2(O)C1	882341255	583452450	/nfs/dbraw/zinc/45/24/50/583452450.db2.gz	SYAYXWCQGZXHDC-ONGXEEELSA-N	0	0	195.262	0.936	10	30		ACEERN
C=CCCCC(=O)N1C[C@H]2C[C@@]2(O)C1	882341254	583452535	/nfs/dbraw/zinc/45/25/35/583452535.db2.gz	SYAYXWCQGZXHDC-MWLCHTKSSA-N	0	0	195.262	0.936	10	30		ACEERN
C#C[C@H](CO)Nc1ncncc1C	882413538	583452770	/nfs/dbraw/zinc/45/27/70/583452770.db2.gz	IZPLITIHGVUKEF-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@@H](CO)Nc1ncnc(C)c1C	882412899	583452914	/nfs/dbraw/zinc/45/29/14/583452914.db2.gz	DBDLEFRRUDUKGW-VIFPVBQESA-N	0	0	191.234	0.499	10	30		ACEERN
C#CCCCC(=O)N1C[C@H]2C[C@@]2(O)C1	882345613	583452981	/nfs/dbraw/zinc/45/29/81/583452981.db2.gz	ZUPCDJPBUGNFFW-MWLCHTKSSA-N	0	0	193.246	0.383	10	30		ACEERN
C#CCCCC(=O)N1C[C@@H]2C[C@]2(O)C1	882345615	583452993	/nfs/dbraw/zinc/45/29/93/583452993.db2.gz	ZUPCDJPBUGNFFW-ONGXEEELSA-N	0	0	193.246	0.383	10	30		ACEERN
C#C[C@@H](CO)Nc1ncncc1C	882413541	583453107	/nfs/dbraw/zinc/45/31/07/583453107.db2.gz	IZPLITIHGVUKEF-QMMMGPOBSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)Nc1ncnc(C)c1C	882412898	583453186	/nfs/dbraw/zinc/45/31/86/583453186.db2.gz	DBDLEFRRUDUKGW-SECBINFHSA-N	0	0	191.234	0.499	10	30		ACEERN
CC#CCN(C)c1ncc(C=O)cn1	882403743	583453206	/nfs/dbraw/zinc/45/32/06/583453206.db2.gz	BETCEVXERQHTAI-UHFFFAOYSA-N	0	0	189.218	0.749	10	30		ACEERN
C#CC1(NC(=O)COC)CCCC1	882538794	583453614	/nfs/dbraw/zinc/45/36/14/583453614.db2.gz	ACRFNGRANSLQNI-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CC1(NC(=O)C=NOC)CCCC1	882533471	583454112	/nfs/dbraw/zinc/45/41/12/583454112.db2.gz	ZPQYMZQIRICOOI-UHFFFAOYSA-N	0	0	194.234	0.681	10	30		ACEERN
C=C1CN(c2cnc(F)cn2)C1	882612082	583454529	/nfs/dbraw/zinc/45/45/29/583454529.db2.gz	FSBYHFOKSXFQJG-UHFFFAOYSA-N	0	0	165.171	0.992	10	30		ACEERN
C=C1CN(c2cc(F)ncn2)C1	882612269	583454747	/nfs/dbraw/zinc/45/47/47/583454747.db2.gz	GXJSUFXXOVBILN-UHFFFAOYSA-N	0	0	165.171	0.992	10	30		ACEERN
C=C1CN(c2nccnc2F)C1	882615686	583454964	/nfs/dbraw/zinc/45/49/64/583454964.db2.gz	XXJNSQHHNVKXEX-UHFFFAOYSA-N	0	0	165.171	0.992	10	30		ACEERN
C=CC(C)(C)C(=O)Nc1cn(C)nn1	882723957	583455209	/nfs/dbraw/zinc/45/52/09/583455209.db2.gz	VEMSSFGOFQLMSE-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
C#CC1(NS(C)(=O)=O)CCCC1	882774676	583455947	/nfs/dbraw/zinc/45/59/47/583455947.db2.gz	TZKWAACYAJELMG-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
C#CC1(NC(=O)NC)CCCC1	882776433	583456012	/nfs/dbraw/zinc/45/60/12/583456012.db2.gz	XXDQUSLFFKJGFE-UHFFFAOYSA-N	0	0	166.224	0.861	10	30		ACEERN
C#CCCOC(=O)N1C[C@H]2C[C@@]2(O)C1	882736932	583456065	/nfs/dbraw/zinc/45/60/65/583456065.db2.gz	WIHMBUCXSUJTAH-PSASIEDQSA-N	0	0	195.218	0.213	10	30		ACEERN
C#CCCOC(=O)N1C[C@@H]2C[C@]2(O)C1	882736935	583456109	/nfs/dbraw/zinc/45/61/09/583456109.db2.gz	WIHMBUCXSUJTAH-WPRPVWTQSA-N	0	0	195.218	0.213	10	30		ACEERN
C#CC1(F)CN(c2nccnc2F)C1	882886231	583456888	/nfs/dbraw/zinc/45/68/88/583456888.db2.gz	KPZLRKIZUQZZDB-UHFFFAOYSA-N	0	0	195.172	0.777	10	30		ACEERN
C#CCCOC(=O)N1CC=C[C@H]1CO	882786818	583457310	/nfs/dbraw/zinc/45/73/10/583457310.db2.gz	XSRNMTDVPSYRNP-VIFPVBQESA-N	0	0	195.218	0.379	10	30		ACEERN
C#CCN(C)C(=O)C(C)(C)C#N	130169606	583457467	/nfs/dbraw/zinc/45/74/67/583457467.db2.gz	CXWJLMJOZFPDRJ-UHFFFAOYSA-N	0	0	164.208	0.628	10	30		ACEERN
C#CCCOC(=O)N1CC=C[C@@H]1CO	882786817	583457510	/nfs/dbraw/zinc/45/75/10/583457510.db2.gz	XSRNMTDVPSYRNP-SECBINFHSA-N	0	0	195.218	0.379	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)[C@@H](C)C#N	882894130	583457947	/nfs/dbraw/zinc/45/79/47/583457947.db2.gz	JLLDKTXSPYXUGL-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
C#CC1(F)CN(c2cc(F)ncn2)C1	882886468	583457997	/nfs/dbraw/zinc/45/79/97/583457997.db2.gz	VUESNQPLOSJLFI-UHFFFAOYSA-N	0	0	195.172	0.777	10	30		ACEERN
C#CC1(F)CN(c2cnc(F)cn2)C1	882886430	583458023	/nfs/dbraw/zinc/45/80/23/583458023.db2.gz	TXWJJYCFKDHPBO-UHFFFAOYSA-N	0	0	195.172	0.777	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)[C@H](C)C#N	882894132	583458052	/nfs/dbraw/zinc/45/80/52/583458052.db2.gz	JLLDKTXSPYXUGL-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
C#CC1(F)CN(c2nccc(C)n2)C1	882886283	583458081	/nfs/dbraw/zinc/45/80/81/583458081.db2.gz	NBXIEKDHBPVFRN-UHFFFAOYSA-N	0	0	191.209	0.947	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)COC	882889218	583458091	/nfs/dbraw/zinc/45/80/91/583458091.db2.gz	UYEIFBPLKAEZOY-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C#CC1(F)CN(c2ncncc2C)C1	882886444	583458097	/nfs/dbraw/zinc/45/80/97/583458097.db2.gz	UPXRYBDKKANXCS-UHFFFAOYSA-N	0	0	191.209	0.947	10	30		ACEERN
C#CC1(F)CN(c2ccnc(C)n2)C1	882886411	583458200	/nfs/dbraw/zinc/45/82/00/583458200.db2.gz	SBSNFRUQJWTLIS-UHFFFAOYSA-N	0	0	191.209	0.947	10	30		ACEERN
C#CC1(F)CN(c2cc(C)ncn2)C1	882886299	583458204	/nfs/dbraw/zinc/45/82/04/583458204.db2.gz	NXFAKALVHUKCJV-UHFFFAOYSA-N	0	0	191.209	0.947	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)[C@@H](C)C#N	882894131	583458241	/nfs/dbraw/zinc/45/82/41/583458241.db2.gz	JLLDKTXSPYXUGL-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)COC	882889217	583458259	/nfs/dbraw/zinc/45/82/59/583458259.db2.gz	UYEIFBPLKAEZOY-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)[C@H](C)C#N	882894129	583458287	/nfs/dbraw/zinc/45/82/87/583458287.db2.gz	JLLDKTXSPYXUGL-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)C(F)F	882898123	583458363	/nfs/dbraw/zinc/45/83/63/583458363.db2.gz	AVDYWZYXYMNMTL-LURJTMIESA-N	0	0	193.193	0.695	10	30		ACEERN
C#CC1(F)CN(c2ncc(C)cn2)C1	882886354	583458398	/nfs/dbraw/zinc/45/83/98/583458398.db2.gz	QBPJAURNULVFGL-UHFFFAOYSA-N	0	0	191.209	0.947	10	30		ACEERN
C#CC1(F)CN(c2ncc(F)cn2)C1	882886540	583458407	/nfs/dbraw/zinc/45/84/07/583458407.db2.gz	ZGVXOLLXWWCHKU-UHFFFAOYSA-N	0	0	195.172	0.777	10	30		ACEERN
C#CC1(F)CN(c2ncccn2)C1	882886265	583458511	/nfs/dbraw/zinc/45/85/11/583458511.db2.gz	MELWBOFQFMDTBR-UHFFFAOYSA-N	0	0	177.182	0.638	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)C(F)F	882898124	583458520	/nfs/dbraw/zinc/45/85/20/583458520.db2.gz	AVDYWZYXYMNMTL-ZCFIWIBFSA-N	0	0	193.193	0.695	10	30		ACEERN
C#CC1(F)CN(c2cnccn2)C1	882886355	583458542	/nfs/dbraw/zinc/45/85/42/583458542.db2.gz	QCWLDMDISZGSBQ-UHFFFAOYSA-N	0	0	177.182	0.638	10	30		ACEERN
N#CCc1ccccc1CC(N)=O	213780800	583458786	/nfs/dbraw/zinc/45/87/86/583458786.db2.gz	BZNUFPZLZWOOBS-UHFFFAOYSA-N	0	0	174.203	0.780	10	30		ACEERN
C#CCN(C)C(=O)c1cnns1	130679183	583459131	/nfs/dbraw/zinc/45/91/31/583459131.db2.gz	GLGRHLGVZBZHES-UHFFFAOYSA-N	0	0	181.220	0.243	10	30		ACEERN
C=CCOC[C@@H](N)C(=O)OCC	213689505	583459317	/nfs/dbraw/zinc/45/93/17/583459317.db2.gz	QOZLUZVXGZIFTB-SSDOTTSWSA-N	0	0	173.212	0.079	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1OCC[C@H]1C	130651758	583459362	/nfs/dbraw/zinc/45/93/62/583459362.db2.gz	FCGJYWVWPNMYQP-BDAKNGLRSA-N	0	0	181.235	0.503	10	30		ACEERN
O=C1OCCN1CCON=C1CCC1	882971197	583459595	/nfs/dbraw/zinc/45/95/95/583459595.db2.gz	BBIVKZJCMSSMFJ-UHFFFAOYSA-N	0	0	198.222	0.995	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCCS1	130644196	583459727	/nfs/dbraw/zinc/45/97/27/583459727.db2.gz	DFYSWHLOSBFCNO-MRVPVSSYSA-N	0	0	183.276	0.974	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCCS1	130643976	583459565	/nfs/dbraw/zinc/45/95/65/583459565.db2.gz	DFYSWHLOSBFCNO-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
C=CCNC(=O)N[C@H](CO)CC(=C)C	883038039	583460451	/nfs/dbraw/zinc/46/04/51/583460451.db2.gz	UJKGRHITBNBWOW-VIFPVBQESA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCNC(=O)NC[C@H]1C[C@H](OC)C1	883037658	583460467	/nfs/dbraw/zinc/46/04/67/583460467.db2.gz	GSCNONFXCIULMI-KYZUINATSA-N	0	0	198.266	0.897	10	30		ACEERN
CC#CCCn1c(CO)cccc1=O	883051403	583460476	/nfs/dbraw/zinc/46/04/76/583460476.db2.gz	AJSNADATZFADQE-UHFFFAOYSA-N	0	0	191.230	0.754	10	30		ACEERN
C=CCNC(=O)N1CC=C[C@H]1CO	883037890	583460482	/nfs/dbraw/zinc/46/04/82/583460482.db2.gz	OLANNWQGCOPQFW-QMMMGPOBSA-N	0	0	182.223	0.115	10	30		ACEERN
C=CCCn1c(CO)cccc1=O	883051267	583460716	/nfs/dbraw/zinc/46/07/16/583460716.db2.gz	UYABPSRLTCZDQH-UHFFFAOYSA-N	0	0	179.219	0.917	10	30		ACEERN
C#CCOCCn1ccc(OCC)n1	883018421	583460771	/nfs/dbraw/zinc/46/07/71/583460771.db2.gz	CASCORRTGNBDEE-UHFFFAOYSA-N	0	0	194.234	0.932	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@@H](COC)C1	883037680	583460787	/nfs/dbraw/zinc/46/07/87/583460787.db2.gz	HKZWAFCASUDRCO-DTORHVGOSA-N	0	0	198.266	0.897	10	30		ACEERN
CC#CCn1c(CO)cccc1=O	883051586	583460902	/nfs/dbraw/zinc/46/09/02/583460902.db2.gz	HORJVMAXWKVJEV-UHFFFAOYSA-N	0	0	177.203	0.364	10	30		ACEERN
C#CC1(F)CN(C(=O)NC(C)C)C1	883031293	583460929	/nfs/dbraw/zinc/46/09/29/583460929.db2.gz	QJDISDBZEXDDNI-UHFFFAOYSA-N	0	0	184.214	0.762	10	30		ACEERN
C=C(C)Cn1c(CO)cccc1=O	883051909	583461002	/nfs/dbraw/zinc/46/10/02/583461002.db2.gz	SJSYHLLICHMMDQ-UHFFFAOYSA-N	0	0	179.219	0.917	10	30		ACEERN
C#CCCn1c(CO)cccc1=O	883051631	583461024	/nfs/dbraw/zinc/46/10/24/583461024.db2.gz	IVEHCEMAUHKPOE-UHFFFAOYSA-N	0	0	177.203	0.364	10	30		ACEERN
C#CCCCn1c(CO)cccc1=O	883051747	583461042	/nfs/dbraw/zinc/46/10/42/583461042.db2.gz	MNGWQQBEKIFPLO-UHFFFAOYSA-N	0	0	191.230	0.754	10	30		ACEERN
C#CC1(F)CN(C(=O)NCC=C)C1	883038073	583461098	/nfs/dbraw/zinc/46/10/98/583461098.db2.gz	VXGWWOGXEUFZPU-UHFFFAOYSA-N	0	0	182.198	0.539	10	30		ACEERN
C=CCNC(=O)N[C@@H](CO)CC(=C)C	883038038	583461167	/nfs/dbraw/zinc/46/11/67/583461167.db2.gz	UJKGRHITBNBWOW-SECBINFHSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCNC(=O)N1CC=C[C@@H]1CO	883037889	583461238	/nfs/dbraw/zinc/46/12/38/583461238.db2.gz	OLANNWQGCOPQFW-MRVPVSSYSA-N	0	0	182.223	0.115	10	30		ACEERN
CCC[C@@H](OCC)/C(N)=N/O	130979123	583461434	/nfs/dbraw/zinc/46/14/34/583461434.db2.gz	YKASLRXXCAHYBX-ZCFIWIBFSA-N	0	0	160.217	0.938	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)NCC	883130402	583461470	/nfs/dbraw/zinc/46/14/70/583461470.db2.gz	CTBVTGFCRDGKAW-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
CCC[C@H](OCC)/C(N)=N/O	130978924	583461499	/nfs/dbraw/zinc/46/14/99/583461499.db2.gz	YKASLRXXCAHYBX-LURJTMIESA-N	0	0	160.217	0.938	10	30		ACEERN
C#CC1(F)CN(C(=O)NCC2CC2)C1	883094448	583461517	/nfs/dbraw/zinc/46/15/17/583461517.db2.gz	CDIBRTOBHHKLHB-UHFFFAOYSA-N	0	0	196.225	0.763	10	30		ACEERN
C#CCNC(=O)NC1(C#C)CCCC1	883071402	583461584	/nfs/dbraw/zinc/46/15/84/583461584.db2.gz	YXYWKNMLMRRLKS-UHFFFAOYSA-N	0	0	190.246	0.865	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)NCC	883130403	583461788	/nfs/dbraw/zinc/46/17/88/583461788.db2.gz	CTBVTGFCRDGKAW-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C#CCN(C)C(=O)n1ccnc1	130973013	583461828	/nfs/dbraw/zinc/46/18/28/583461828.db2.gz	VCTOOJVJAILHCE-UHFFFAOYSA-N	0	0	163.180	0.416	10	30		ACEERN
C#CCNC(=O)N[C@H](CO)CC(=C)C	883070901	583462039	/nfs/dbraw/zinc/46/20/39/583462039.db2.gz	HXNVESYALOZTNV-VIFPVBQESA-N	0	0	196.250	0.246	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)NC	883130810	583462066	/nfs/dbraw/zinc/46/20/66/583462066.db2.gz	SNGUZJPLXRLXRH-SSDOTTSWSA-N	0	0	172.228	0.243	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H](COC)C1	883070733	583462069	/nfs/dbraw/zinc/46/20/69/583462069.db2.gz	BHRQKZDRWJKLFJ-DTORHVGOSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CCNC(=O)N[C@@H](CO)CC(=C)C	883070900	583462094	/nfs/dbraw/zinc/46/20/94/583462094.db2.gz	HXNVESYALOZTNV-SECBINFHSA-N	0	0	196.250	0.246	10	30		ACEERN
C#CC1(F)CN(C(=O)NCC)C1	883130462	583462186	/nfs/dbraw/zinc/46/21/86/583462186.db2.gz	GFKJEEUIRFCOCI-UHFFFAOYSA-N	0	0	170.187	0.373	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)NC	883130811	583462190	/nfs/dbraw/zinc/46/21/90/583462190.db2.gz	SNGUZJPLXRLXRH-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
C#CCC1(O)CCN(C(=O)NC)CC1	883130875	583462268	/nfs/dbraw/zinc/46/22/68/583462268.db2.gz	WKZPHNQFHPVUBZ-UHFFFAOYSA-N	0	0	196.250	0.176	10	30		ACEERN
C#CCNC(=O)NC[C@H]1C[C@H](OC)C1	883071234	583462349	/nfs/dbraw/zinc/46/23/49/583462349.db2.gz	SKJRFFWXQBZHEU-KYZUINATSA-N	0	0	196.250	0.344	10	30		ACEERN
C#CC1(F)CN(C(=O)N2CCCC2)C1	883147907	583462445	/nfs/dbraw/zinc/46/24/45/583462445.db2.gz	NFRDHFQDJGPLSE-UHFFFAOYSA-N	0	0	196.225	0.859	10	30		ACEERN
C#CC1(F)CN(C(=O)NOCC)C1	883625945	583466816	/nfs/dbraw/zinc/46/68/16/583466816.db2.gz	MRMNYYYYIHRWDS-UHFFFAOYSA-N	0	0	186.186	0.305	10	30		ACEERN
C=CCN(C)C(=O)n1ccnc1	132185711	583467011	/nfs/dbraw/zinc/46/70/11/583467011.db2.gz	PCQGDGAEJNZVCJ-UHFFFAOYSA-N	0	0	165.196	0.969	10	30		ACEERN
C#CC1(F)CN(C(=O)NOCC=C)C1	883733338	583467884	/nfs/dbraw/zinc/46/78/84/583467884.db2.gz	QPRQIAOMPHQSOB-UHFFFAOYSA-N	0	0	198.197	0.471	10	30		ACEERN
C#CCSCC(=O)N[C@@H]1C[C@H]1C	890461711	583467982	/nfs/dbraw/zinc/46/79/82/583467982.db2.gz	IRKYXIMWGGEQAS-HTQZYQBOSA-N	0	0	183.276	0.877	10	30		ACEERN
C=CCONC(=O)N1CC=C[C@@H]1CO	883733503	583468082	/nfs/dbraw/zinc/46/80/82/583468082.db2.gz	WZTGEIFONXPQRI-MRVPVSSYSA-N	0	0	198.222	0.046	10	30		ACEERN
C#CC1(F)CN(C(=O)NCCC#N)C1	883655744	583468324	/nfs/dbraw/zinc/46/83/24/583468324.db2.gz	LJSBHPFQDKYVNM-UHFFFAOYSA-N	0	0	195.197	0.267	10	30		ACEERN
C#CC1(F)CN(C(=O)N[C@@H]2C[C@H]2C)C1	883684885	583468328	/nfs/dbraw/zinc/46/83/28/583468328.db2.gz	SIFHUURGGNELCG-HTQZYQBOSA-N	0	0	196.225	0.762	10	30		ACEERN
C=CCONC(=O)N1CC=C[C@H]1CO	883733504	583468330	/nfs/dbraw/zinc/46/83/30/583468330.db2.gz	WZTGEIFONXPQRI-QMMMGPOBSA-N	0	0	198.222	0.046	10	30		ACEERN
C=CCCNC(=O)N1CC=C[C@H]1CO	883771485	583469245	/nfs/dbraw/zinc/46/92/45/583469245.db2.gz	BJTUFAYUPMATIQ-VIFPVBQESA-N	0	0	196.250	0.505	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC(F)(C#C)C1	883770916	583469262	/nfs/dbraw/zinc/46/92/62/583469262.db2.gz	FRKUPQNFNLVMKF-MRVPVSSYSA-N	0	0	194.209	0.375	10	30		ACEERN
C=CCCNC(=O)N1CC=C[C@@H]1CO	883771484	583469298	/nfs/dbraw/zinc/46/92/98/583469298.db2.gz	BJTUFAYUPMATIQ-SECBINFHSA-N	0	0	196.250	0.505	10	30		ACEERN
C#CC1(F)CN(C(=O)NCCC=C)C1	883771895	583469318	/nfs/dbraw/zinc/46/93/18/583469318.db2.gz	UAQFMUPROIBHMR-UHFFFAOYSA-N	0	0	196.225	0.929	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC(F)(C#C)C1	883770917	583469329	/nfs/dbraw/zinc/46/93/29/583469329.db2.gz	FRKUPQNFNLVMKF-QMMMGPOBSA-N	0	0	194.209	0.375	10	30		ACEERN
C#CC1(F)CN(C(=O)NC/C=C\C)C1	883796343	583469502	/nfs/dbraw/zinc/46/95/02/583469502.db2.gz	CDDQUFJGMZQYHF-HYXAFXHYSA-N	0	0	196.225	0.929	10	30		ACEERN
C#CC1(F)CN(C(=O)NC/C=C/C)C1	883796342	583469505	/nfs/dbraw/zinc/46/95/05/583469505.db2.gz	CDDQUFJGMZQYHF-HWKANZROSA-N	0	0	196.225	0.929	10	30		ACEERN
CCn1cc(CN(C)CC#N)nn1	883999477	583471709	/nfs/dbraw/zinc/47/17/09/583471709.db2.gz	DZRVLFIACICGMI-UHFFFAOYSA-N	0	0	179.227	0.253	10	30		ACEERN
C#CCNC(=O)NCC[C@H]1CCCO1	884011932	583472336	/nfs/dbraw/zinc/47/23/36/583472336.db2.gz	UBQQSFIWXYZNCB-SECBINFHSA-N	0	0	196.250	0.488	10	30		ACEERN
COCC#CCOC(=O)CCC(C)=O	800091272	583472635	/nfs/dbraw/zinc/47/26/35/583472635.db2.gz	FPSKKNHKVDTFMV-UHFFFAOYSA-N	0	0	198.218	0.549	10	30		ACEERN
COC[C@@H](C#N)OC(=O)CCC(C)=O	800090192	583472663	/nfs/dbraw/zinc/47/26/63/583472663.db2.gz	AUAYQDVWKLTPAK-MRVPVSSYSA-N	0	0	199.206	0.437	10	30		ACEERN
COC[C@H](C#N)OC(=O)CCC(C)=O	800090196	583472760	/nfs/dbraw/zinc/47/27/60/583472760.db2.gz	AUAYQDVWKLTPAK-QMMMGPOBSA-N	0	0	199.206	0.437	10	30		ACEERN
CC#CCN1CCCC2(C1)OCCO2	134065821	583474941	/nfs/dbraw/zinc/47/49/41/583474941.db2.gz	CXBKDYNHEBVBNO-UHFFFAOYSA-N	0	0	195.262	0.849	10	30		ACEERN
C=CCNC(=O)CNCc1ccoc1	134228345	583475889	/nfs/dbraw/zinc/47/58/89/583475889.db2.gz	LWJCVKKYZNSULO-UHFFFAOYSA-N	0	0	194.234	0.671	10	30		ACEERN
C#CCON=C1CC[C@H](C(=O)OC)C1	884470970	583477464	/nfs/dbraw/zinc/47/74/64/583477464.db2.gz	HLMHIUSKAIPUDE-QMMMGPOBSA-N	0	0	195.218	0.965	10	30		ACEERN
C#CCON=C1CC[C@@H](C(=O)OC)C1	884470969	583477508	/nfs/dbraw/zinc/47/75/08/583477508.db2.gz	HLMHIUSKAIPUDE-MRVPVSSYSA-N	0	0	195.218	0.965	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1nonc1N	884474363	583477979	/nfs/dbraw/zinc/47/79/79/583477979.db2.gz	XYJUOFCUHRLEFZ-RXMQYKEDSA-N	0	0	197.194	0.773	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1nonc1N	884474364	583478108	/nfs/dbraw/zinc/47/81/08/583478108.db2.gz	XYJUOFCUHRLEFZ-YFKPBYRVSA-N	0	0	197.194	0.773	10	30		ACEERN
C#CCOCCN(CC#C)CC#C	215375084	583478540	/nfs/dbraw/zinc/47/85/40/583478540.db2.gz	CSSGALUPKMTZFO-UHFFFAOYSA-N	0	0	175.231	0.205	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1cn[nH]n1	884507542	583478632	/nfs/dbraw/zinc/47/86/32/583478632.db2.gz	GMYZMRPAJFUUIG-LURJTMIESA-N	0	0	181.195	0.926	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1cn[nH]n1	884507543	583478840	/nfs/dbraw/zinc/47/88/40/583478840.db2.gz	GMYZMRPAJFUUIG-ZCFIWIBFSA-N	0	0	181.195	0.926	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1n[nH]cc1C	884522488	583479089	/nfs/dbraw/zinc/47/90/89/583479089.db2.gz	ZTJVHEGODVQBJD-MRVPVSSYSA-N	0	0	196.206	0.308	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1n[nH]cc1C	884522489	583479355	/nfs/dbraw/zinc/47/93/55/583479355.db2.gz	ZTJVHEGODVQBJD-QMMMGPOBSA-N	0	0	196.206	0.308	10	30		ACEERN
C=C[C@H](CO)Nc1ncc(C)o1	884559931	583480329	/nfs/dbraw/zinc/48/03/29/583480329.db2.gz	JMVBVKBUNNYQCA-SSDOTTSWSA-N	0	0	168.196	0.942	10	30		ACEERN
C=C[C@H](CO)Nc1ccnc(CC)n1	884560251	583480387	/nfs/dbraw/zinc/48/03/87/583480387.db2.gz	RTMFCRIYUQBXFQ-MRVPVSSYSA-N	0	0	193.250	0.998	10	30		ACEERN
C#CC[C@@H]1CCN(c2nnnn2C)C1	884593883	583481505	/nfs/dbraw/zinc/48/15/05/583481505.db2.gz	VLKIXMZGTJVMFU-MRVPVSSYSA-N	0	0	191.238	0.060	10	30		ACEERN
C#CC[C@H]1CCN(c2nnnn2C)C1	884593884	583481628	/nfs/dbraw/zinc/48/16/28/583481628.db2.gz	VLKIXMZGTJVMFU-QMMMGPOBSA-N	0	0	191.238	0.060	10	30		ACEERN
C#CC[C@@H]1CCN(c2ncnn2C)C1	884595377	583481785	/nfs/dbraw/zinc/48/17/85/583481785.db2.gz	FYCIUFUXBCJPFB-SECBINFHSA-N	0	0	190.250	0.665	10	30		ACEERN
Cn1ncc(C#N)c1N1C[C@H]2C[C@H]2C1	884590653	583481837	/nfs/dbraw/zinc/48/18/37/583481837.db2.gz	ABVAIMKXTXVSEG-OCAPTIKFSA-N	0	0	188.234	0.748	10	30		ACEERN
C#CC[C@H]1CCN(c2ncnn2C)C1	884595378	583481920	/nfs/dbraw/zinc/48/19/20/583481920.db2.gz	FYCIUFUXBCJPFB-VIFPVBQESA-N	0	0	190.250	0.665	10	30		ACEERN
CC#CCOC(=O)COC1CC1	884657501	583482299	/nfs/dbraw/zinc/48/22/99/583482299.db2.gz	YJKBIWKKAPIRRX-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
C=CCOC(=O)COC1CC1	884655812	583482310	/nfs/dbraw/zinc/48/23/10/583482310.db2.gz	LCQQSDOEBNHXJY-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
C#CCOCCOC(=O)COC1CC1	884658959	583482316	/nfs/dbraw/zinc/48/23/16/583482316.db2.gz	DLRQFMBDAGBEKW-UHFFFAOYSA-N	0	0	198.218	0.358	10	30		ACEERN
C#CCOC(=O)COC1CC1	884654599	583482450	/nfs/dbraw/zinc/48/24/50/583482450.db2.gz	XBHLAUDDNTVORR-UHFFFAOYSA-N	0	0	154.165	0.342	10	30		ACEERN
C#CCCOC(=O)COC1CC1	884657958	583482557	/nfs/dbraw/zinc/48/25/57/583482557.db2.gz	RIZLBZAKTGPIAO-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CC(=O)NOCC(F)(F)F	135334634	583483231	/nfs/dbraw/zinc/48/32/31/583483231.db2.gz	DDFPTIBUFYWNMJ-UHFFFAOYSA-N	0	0	167.086	0.230	10	30		ACEERN
C#CC(=O)NOC1CCCC1	135335115	583483476	/nfs/dbraw/zinc/48/34/76/583483476.db2.gz	BKTUEZLAEJCUNH-UHFFFAOYSA-N	0	0	153.181	0.610	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H]2CCC[C@@H]21	890236021	583484168	/nfs/dbraw/zinc/48/41/68/583484168.db2.gz	JCFUBQKHMJSVEZ-LPEHRKFASA-N	0	0	195.262	0.934	10	30		ACEERN
C#CCN(CC#C)C(=O)OCCOC	885038397	583484604	/nfs/dbraw/zinc/48/46/04/583484604.db2.gz	JORLBYDJRIBWOE-UHFFFAOYSA-N	0	0	195.218	0.338	10	30		ACEERN
CON=CC(=O)N1CC(=O)CC[C@H]1C	885079519	583484621	/nfs/dbraw/zinc/48/46/21/583484621.db2.gz	BLLIISRRKQDRKK-SSDOTTSWSA-N	0	0	198.222	0.199	10	30		ACEERN
CON=CC(=O)N1CC(=O)CC[C@@H]1C	885079520	583484875	/nfs/dbraw/zinc/48/48/75/583484875.db2.gz	BLLIISRRKQDRKK-ZETCQYMHSA-N	0	0	198.222	0.199	10	30		ACEERN
C=CC[C@@H](C)OC(=O)c1nnn(C)n1	885321815	583485215	/nfs/dbraw/zinc/48/52/15/583485215.db2.gz	BQFZCUHBQDVJCI-ZCFIWIBFSA-N	0	0	196.210	0.332	10	30		ACEERN
N#CCOC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	885279225	583485229	/nfs/dbraw/zinc/48/52/29/583485229.db2.gz	GOJOHRBVLYICGK-XHNCKOQMSA-N	0	0	195.218	0.868	10	30		ACEERN
COCCOC(=O)N1CC(CC#N)C1	885296048	583485293	/nfs/dbraw/zinc/48/52/93/583485293.db2.gz	VSQTXWZRKSVZBS-UHFFFAOYSA-N	0	0	198.222	0.615	10	30		ACEERN
CC#CCN(C)C(=O)OCCOC	885209915	583485415	/nfs/dbraw/zinc/48/54/15/583485415.db2.gz	FMSOXMIZGLETLL-UHFFFAOYSA-N	0	0	185.223	0.725	10	30		ACEERN
C=CC[C@H](C)OC(=O)c1nnn(C)n1	885321814	583485446	/nfs/dbraw/zinc/48/54/46/583485446.db2.gz	BQFZCUHBQDVJCI-LURJTMIESA-N	0	0	196.210	0.332	10	30		ACEERN
C=C(CC)COC(=O)c1nnn(C)n1	885320336	583485524	/nfs/dbraw/zinc/48/55/24/583485524.db2.gz	INYNZMURKWXSGG-UHFFFAOYSA-N	0	0	196.210	0.333	10	30		ACEERN
C=C(C)CCOC(=O)c1nnn(C)n1	885323316	583485565	/nfs/dbraw/zinc/48/55/65/583485565.db2.gz	PYCBAQABTGUKIG-UHFFFAOYSA-N	0	0	196.210	0.333	10	30		ACEERN
C#CCOC(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	885289787	583485708	/nfs/dbraw/zinc/48/57/08/583485708.db2.gz	CEPYHEXEAHCVSB-LPEHRKFASA-N	0	0	194.230	0.978	10	30		ACEERN
COCCOC(=O)N1CC(C)(C#N)C1	885161076	583485743	/nfs/dbraw/zinc/48/57/43/583485743.db2.gz	AHXQRKHVRLFPLA-UHFFFAOYSA-N	0	0	198.222	0.615	10	30		ACEERN
C=CCCCOC(=O)c1nnn(C)n1	885319263	583485812	/nfs/dbraw/zinc/48/58/12/583485812.db2.gz	JEAJNQJFSCHAOL-UHFFFAOYSA-N	0	0	196.210	0.333	10	30		ACEERN
C#CCOC(=O)Cc1cnc(C)o1	885347099	583486243	/nfs/dbraw/zinc/48/62/43/583486243.db2.gz	JITPITOJCYPWMD-UHFFFAOYSA-N	0	0	179.175	0.702	10	30		ACEERN
C=C(C)CS(=O)(=O)N[C@@H](C)CF	885410329	583486373	/nfs/dbraw/zinc/48/63/73/583486373.db2.gz	KCZUUTWAPRLDIW-ZETCQYMHSA-N	0	0	195.259	0.840	10	30		ACEERN
CC#CCOC(=O)[C@@H]1C[C@H](C)CO1	885574601	583486772	/nfs/dbraw/zinc/48/67/72/583486772.db2.gz	MHIDVBZMRTYZPY-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C=CCOC(=O)[C@H]1CC[C@@H](C(N)=O)C1	885450457	583486780	/nfs/dbraw/zinc/48/67/80/583486780.db2.gz	YWXDYZFSZHEPCQ-SFYZADRCSA-N	0	0	197.234	0.617	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@@H](C)CO1	885565687	583486959	/nfs/dbraw/zinc/48/69/59/583486959.db2.gz	OMOBCSDSBMKZJJ-HTQZYQBOSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CC[C@H]1CCN(C(=O)NC)C1	885472389	583487136	/nfs/dbraw/zinc/48/71/36/583487136.db2.gz	OXZOMVQACLSJAS-QMMMGPOBSA-N	0	0	166.224	0.671	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@H](C)CO1	885565690	583487144	/nfs/dbraw/zinc/48/71/44/583487144.db2.gz	OMOBCSDSBMKZJJ-SFYZADRCSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CCCOC(=O)N[C@@]12COC[C@@H]1C2	885490864	583487170	/nfs/dbraw/zinc/48/71/70/583487170.db2.gz	ICGZISABLUGCPS-WPRPVWTQSA-N	0	0	195.218	0.525	10	30		ACEERN
CC#CCOC(=O)[C@@H]1C[C@@H](C)CO1	885574599	583487182	/nfs/dbraw/zinc/48/71/82/583487182.db2.gz	MHIDVBZMRTYZPY-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCOC(=O)[C@H]1CC[C@@H](C(N)=O)C1	885459635	583487272	/nfs/dbraw/zinc/48/72/72/583487272.db2.gz	MCAFXUPAOSYDNU-SFYZADRCSA-N	0	0	195.218	0.064	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H](C)CO1	885565691	583487300	/nfs/dbraw/zinc/48/73/00/583487300.db2.gz	OMOBCSDSBMKZJJ-YUMQZZPRSA-N	0	0	168.192	0.588	10	30		ACEERN
CC#CCOC(=O)[C@H]1C[C@@H](C)CO1	885574602	583487308	/nfs/dbraw/zinc/48/73/08/583487308.db2.gz	MHIDVBZMRTYZPY-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
CC#CCOC(=O)[C@H]1C[C@H](C)CO1	885574600	583487344	/nfs/dbraw/zinc/48/73/44/583487344.db2.gz	MHIDVBZMRTYZPY-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CC[C@@H]1CCN(C(=O)NC)C1	885472388	583487353	/nfs/dbraw/zinc/48/73/53/583487353.db2.gz	OXZOMVQACLSJAS-MRVPVSSYSA-N	0	0	166.224	0.671	10	30		ACEERN
O=C(CCc1ccccn1)NO	135994802	583487371	/nfs/dbraw/zinc/48/73/71/583487371.db2.gz	WVOPCULJMHCMFI-UHFFFAOYSA-N	0	0	166.180	0.520	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@H](C)CO1	885565688	583487391	/nfs/dbraw/zinc/48/73/91/583487391.db2.gz	OMOBCSDSBMKZJJ-JGVFFNPUSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CCC1(NC(C)=O)CCOCC1	885843307	583487743	/nfs/dbraw/zinc/48/77/43/583487743.db2.gz	ZQJFITXAURGNAH-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CC(=O)NC[C@H](COC)C(C)C	885815234	583487764	/nfs/dbraw/zinc/48/77/64/583487764.db2.gz	ZUVCDUWNULCKNC-SECBINFHSA-N	0	0	183.251	0.654	10	30		ACEERN
C#CC(=O)NC[C@@H](COC)C(C)C	885815235	583487773	/nfs/dbraw/zinc/48/77/73/583487773.db2.gz	ZUVCDUWNULCKNC-VIFPVBQESA-N	0	0	183.251	0.654	10	30		ACEERN
C#CCC1(NC(=O)OC)CCOCC1	885837594	583488005	/nfs/dbraw/zinc/48/80/05/583488005.db2.gz	XGMIRKNDUNVVOM-UHFFFAOYSA-N	0	0	197.234	0.915	10	30		ACEERN
C#CCSCC(=O)OCCOC	885889422	583488482	/nfs/dbraw/zinc/48/84/82/583488482.db2.gz	BLGZIIWMBXTQIP-UHFFFAOYSA-N	0	0	188.248	0.542	10	30		ACEERN
CON=CC(=O)NC[C@@]12CCC[C@@H]1C2	885995609	583488931	/nfs/dbraw/zinc/48/89/31/583488931.db2.gz	WMJBXBCHORIINQ-SCZZXKLOSA-N	0	0	196.250	0.925	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@@]12CCC[C@@H]1C2	885993342	583489027	/nfs/dbraw/zinc/48/90/27/583489027.db2.gz	GQBAADJCVCPBQA-YWVKMMECSA-N	0	0	195.262	0.840	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@@]12CCC[C@@H]1C2	885993341	583489750	/nfs/dbraw/zinc/48/97/50/583489750.db2.gz	GQBAADJCVCPBQA-KKZNHRDASA-N	0	0	195.262	0.840	10	30		ACEERN
COC(C)(C)C(=O)N[C@H](C#N)C1CC1	218710884	583492444	/nfs/dbraw/zinc/49/24/44/583492444.db2.gz	WWQZWTZLOILGOP-MRVPVSSYSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(C)(C)C(=O)N[C@@H](C#N)C1CC1	218710840	583492768	/nfs/dbraw/zinc/49/27/68/583492768.db2.gz	WWQZWTZLOILGOP-QMMMGPOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCN(C)Cc1n[nH]cc1C	886166283	583492983	/nfs/dbraw/zinc/49/29/83/583492983.db2.gz	DOHUOAQMYLIDSH-UHFFFAOYSA-N	0	0	163.224	0.783	10	30		ACEERN
C#CCSCCNC(C)=O	218865825	583493841	/nfs/dbraw/zinc/49/38/41/583493841.db2.gz	CJDZQCITVKBABC-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@H]1C(=O)OC	886309602	583494919	/nfs/dbraw/zinc/49/49/19/583494919.db2.gz	KUHPFAYQCFHESE-SFYZADRCSA-N	0	0	195.218	0.078	10	30		ACEERN
C=C[C@@H](OC(C)=O)C(=O)OCC	137642297	583495202	/nfs/dbraw/zinc/49/52/02/583495202.db2.gz	XWBMUYBLQFMGFC-SSDOTTSWSA-N	0	0	172.180	0.667	10	30		ACEERN
C#CC[C@H]1CCN(CC#N)C1	886355829	583498570	/nfs/dbraw/zinc/49/85/70/583498570.db2.gz	OMFQMSRGLLQNTE-VIFPVBQESA-N	0	0	148.209	0.855	10	30		ACEERN
C#CC[C@@H]1CCN(CC#N)C1	886355828	583498685	/nfs/dbraw/zinc/49/86/85/583498685.db2.gz	OMFQMSRGLLQNTE-SECBINFHSA-N	0	0	148.209	0.855	10	30		ACEERN
C=CCOCCCNC(=S)NC	220438979	583500090	/nfs/dbraw/zinc/50/00/90/583500090.db2.gz	BSEOYCDKVWFKMU-UHFFFAOYSA-N	0	0	188.296	0.673	10	30		ACEERN
C#CCC1(NC(=O)CO)CCCCC1	886654860	583500113	/nfs/dbraw/zinc/50/01/13/583500113.db2.gz	RKHXOVPQSAZGOH-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C#CC(=O)NCc1c(C)noc1CC	886663955	583500246	/nfs/dbraw/zinc/50/02/46/583500246.db2.gz	WLASTKCVAIULSN-UHFFFAOYSA-N	0	0	192.218	0.795	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCCO1	220082633	583500302	/nfs/dbraw/zinc/50/03/02/583500302.db2.gz	AYYMBNKLGCKXBL-QMMMGPOBSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCCO1	220082709	583500798	/nfs/dbraw/zinc/50/07/98/583500798.db2.gz	AYYMBNKLGCKXBL-MRVPVSSYSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCC1(NC(=O)[C@@H](C)O)CCC1	886793990	583501199	/nfs/dbraw/zinc/50/11/99/583501199.db2.gz	AAYNDELEAJGBLV-MRVPVSSYSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC1(NC(=O)[C@H](O)C=C)CCC1	886798123	583501443	/nfs/dbraw/zinc/50/14/43/583501443.db2.gz	ONMSGYZZWXCRCI-SECBINFHSA-N	0	0	193.246	0.596	10	30		ACEERN
C#CCC1(NC(=O)COC)CCC1	886784475	583501449	/nfs/dbraw/zinc/50/14/49/583501449.db2.gz	IVFXZGZSICEQBG-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCC1(NC(=O)[C@@H](O)C=C)CCC1	886798124	583501497	/nfs/dbraw/zinc/50/14/97/583501497.db2.gz	ONMSGYZZWXCRCI-VIFPVBQESA-N	0	0	193.246	0.596	10	30		ACEERN
C#CCC1(NC(=O)CC#N)CCC1	886794248	583501564	/nfs/dbraw/zinc/50/15/64/583501564.db2.gz	KVRUVCWRDYDVQH-UHFFFAOYSA-N	0	0	176.219	0.962	10	30		ACEERN
C#CCC1(NC(=O)C=NOC)CCC1	886797826	583501615	/nfs/dbraw/zinc/50/16/15/583501615.db2.gz	CGDKCQCEEAIMBT-UHFFFAOYSA-N	0	0	194.234	0.681	10	30		ACEERN
C#CCC1(NC(=O)[C@H](C)O)CCC1	886793991	583501712	/nfs/dbraw/zinc/50/17/12/583501712.db2.gz	AAYNDELEAJGBLV-QMMMGPOBSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC1(NC(=O)CO)CCC1	886794507	583501794	/nfs/dbraw/zinc/50/17/94/583501794.db2.gz	UVLIYVRNONIUSE-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
C=C1CCC(CNC(=O)CO)CC1	221090353	583504165	/nfs/dbraw/zinc/50/41/65/583504165.db2.gz	UGGAZHAWSFEPLU-UHFFFAOYSA-N	0	0	183.251	0.841	10	30		ACEERN
C#CCN1CCSC[C@@H]1C(=O)OC	887071985	583504767	/nfs/dbraw/zinc/50/47/67/583504767.db2.gz	GSUCVPWWYQJWFF-MRVPVSSYSA-N	0	0	199.275	0.210	10	30		ACEERN
C#CCN1CCSC[C@H]1C(=O)OC	887071986	583504852	/nfs/dbraw/zinc/50/48/52/583504852.db2.gz	GSUCVPWWYQJWFF-QMMMGPOBSA-N	0	0	199.275	0.210	10	30		ACEERN
C#CCC1(NCC#N)CCOCC1	887124491	583505037	/nfs/dbraw/zinc/50/50/37/583505037.db2.gz	GWSLHIGCNZKKEH-UHFFFAOYSA-N	0	0	178.235	0.672	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ncc(CC)o1	887237251	583507218	/nfs/dbraw/zinc/50/72/18/583507218.db2.gz	MLQNMQIFHYZZRQ-ZETCQYMHSA-N	0	0	196.206	0.722	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ncc(CC)o1	887237250	583507613	/nfs/dbraw/zinc/50/76/13/583507613.db2.gz	MLQNMQIFHYZZRQ-SSDOTTSWSA-N	0	0	196.206	0.722	10	30		ACEERN
C#CC[C@H]1CCN(C(N)=O)C1	887340944	583508236	/nfs/dbraw/zinc/50/82/36/583508236.db2.gz	QINPYGZSZKPYTA-ZETCQYMHSA-N	0	0	152.197	0.410	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](CC#C)C1	887340905	583508243	/nfs/dbraw/zinc/50/82/43/583508243.db2.gz	OWJXYLMPQHOMCY-SNVBAGLBSA-N	0	0	190.246	0.674	10	30		ACEERN
C=CCNC(=O)N[C@@]12COC[C@@H]1C2	887340825	583508304	/nfs/dbraw/zinc/50/83/04/583508304.db2.gz	NNEGCHRLHQLRLQ-CBAPKCEASA-N	0	0	182.223	0.261	10	30		ACEERN
C#CC[C@@H]1CCN(C(N)=O)C1	887340943	583508586	/nfs/dbraw/zinc/50/85/86/583508586.db2.gz	QINPYGZSZKPYTA-SSDOTTSWSA-N	0	0	152.197	0.410	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](CC#C)C1	887340904	583508614	/nfs/dbraw/zinc/50/86/14/583508614.db2.gz	OWJXYLMPQHOMCY-JTQLQIEISA-N	0	0	190.246	0.674	10	30		ACEERN
C#CCCCCC(=O)NOC	222832731	583508979	/nfs/dbraw/zinc/50/89/79/583508979.db2.gz	CGEBIWUORAVCDU-UHFFFAOYSA-N	0	0	155.197	0.858	10	30		ACEERN
O=C(NO)c1ccc([N+](=O)[O-])cn1	140917714	583509029	/nfs/dbraw/zinc/50/90/29/583509029.db2.gz	RGTILLYPJCCWNC-UHFFFAOYSA-N	0	0	183.123	0.109	10	30		ACEERN
Cc1ncc([N+](=O)[O-])cc1C(=O)NO	140912399	583509123	/nfs/dbraw/zinc/50/91/23/583509123.db2.gz	ZNWMHUQWNQWJKT-UHFFFAOYSA-N	0	0	197.150	0.417	10	30		ACEERN
C#CCCCCC(=O)NCC#C	222822529	583509475	/nfs/dbraw/zinc/50/94/75/583509475.db2.gz	AQKCRJBISUJVOP-UHFFFAOYSA-N	0	0	163.220	0.929	10	30		ACEERN
C=CCCC(=O)N1CC[C@H]1C(=O)OC	888056636	583510137	/nfs/dbraw/zinc/51/01/37/583510137.db2.gz	UZCCVEQFMQWGST-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C=CCCC(=O)N1CC[C@@H]1C(=O)OC	888056635	583510455	/nfs/dbraw/zinc/51/04/55/583510455.db2.gz	UZCCVEQFMQWGST-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H]2CCC[C@@H]21	889611110	583511708	/nfs/dbraw/zinc/51/17/08/583511708.db2.gz	NQOKGXSBWAGPOZ-RGOKHQFPSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@@H]2CCC[C@@H]21	889611109	583511726	/nfs/dbraw/zinc/51/17/26/583511726.db2.gz	NQOKGXSBWAGPOZ-QEYWKRMJSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@@H]2CCC[C@H]21	889611107	583511893	/nfs/dbraw/zinc/51/18/93/583511893.db2.gz	NQOKGXSBWAGPOZ-JLIMGVALSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H]2CCC[C@H]21	889611108	583511987	/nfs/dbraw/zinc/51/19/87/583511987.db2.gz	NQOKGXSBWAGPOZ-KYXWUPHJSA-N	0	0	195.262	0.838	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H]1C[C@H](C)CO1	890019112	583512412	/nfs/dbraw/zinc/51/24/12/583512412.db2.gz	ITUUPDFFYIMIQJ-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H]1C[C@@H](C)CO1	890019110	583512494	/nfs/dbraw/zinc/51/24/94/583512494.db2.gz	ITUUPDFFYIMIQJ-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CC(=O)Nc1ccnn1C1CC1	889692263	583512734	/nfs/dbraw/zinc/51/27/34/583512734.db2.gz	MSEDZWCRXIOALD-UHFFFAOYSA-N	0	0	175.191	0.790	10	30		ACEERN
CC#CC(=O)NC1CC(CCO)C1	889983474	583512748	/nfs/dbraw/zinc/51/27/48/583512748.db2.gz	QXKSNPZNOVPDDL-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](C)CO1	890019111	583512867	/nfs/dbraw/zinc/51/28/67/583512867.db2.gz	ITUUPDFFYIMIQJ-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H](C)CO1	890019109	583512938	/nfs/dbraw/zinc/51/29/38/583512938.db2.gz	ITUUPDFFYIMIQJ-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1C[C@@H](C)CO1	890227092	583513277	/nfs/dbraw/zinc/51/32/77/583513277.db2.gz	AFWCASCIWMPBPZ-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H](C)CO1	890227091	583513407	/nfs/dbraw/zinc/51/34/07/583513407.db2.gz	AFWCASCIWMPBPZ-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CCSCC(=O)N(C)C#N	890137857	583513726	/nfs/dbraw/zinc/51/37/26/583513726.db2.gz	KDZXAYGSNOSAPP-UHFFFAOYSA-N	0	0	168.221	0.292	10	30		ACEERN
Cc1nc(=N)c(C#N)cn1C	39079832	490014158	/nfs/dbraw/zinc/01/41/58/490014158.db2.gz	DLAAZYBOFNGVPR-UHFFFAOYSA-N	0	0	148.169	0.080	10	30		ACEERN
COCC(=O)N[C@H]1CCC[C@H]1C#N	61889214	490016305	/nfs/dbraw/zinc/01/63/05/490016305.db2.gz	NBBZPYZGZBJBTJ-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
CCNC(=O)N[C@@H]1CCC[C@H]1C#N	61889401	490016309	/nfs/dbraw/zinc/01/63/09/490016309.db2.gz	GFNYHLDLLOIJDX-JGVFFNPUSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@H]1CN(CC#N)CCCO1	61918343	490016332	/nfs/dbraw/zinc/01/63/32/490016332.db2.gz	DUDZGUUYQUTVBI-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
COCC(=O)N[C@@H]1CCC[C@@H]1C#N	61889211	490016363	/nfs/dbraw/zinc/01/63/63/490016363.db2.gz	NBBZPYZGZBJBTJ-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
CCNC(=O)N[C@H]1CCC[C@H]1C#N	61889402	490016367	/nfs/dbraw/zinc/01/63/67/490016367.db2.gz	GFNYHLDLLOIJDX-YUMQZZPRSA-N	0	0	181.239	0.998	10	30		ACEERN
COCC(=O)N[C@@H]1CCC[C@H]1C#N	61889213	490016499	/nfs/dbraw/zinc/01/64/99/490016499.db2.gz	NBBZPYZGZBJBTJ-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H]1CN(CC#N)CCCO1	61918342	490016560	/nfs/dbraw/zinc/01/65/60/490016560.db2.gz	DUDZGUUYQUTVBI-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
CC#CCCNS(=O)(=O)CC	125952148	490036135	/nfs/dbraw/zinc/03/61/35/490036135.db2.gz	IFDTXGGVOILBSW-UHFFFAOYSA-N	0	0	175.253	0.339	10	30		ACEERN
C=CCCC(=O)Nc1nc(OC)n[nH]1	126816585	490039346	/nfs/dbraw/zinc/03/93/46/490039346.db2.gz	GEFPIKXUIKBUJS-UHFFFAOYSA-N	0	0	196.210	0.718	10	30		ACEERN
C=CCN(C)C(=O)N(C)C	127611709	490043151	/nfs/dbraw/zinc/04/31/51/490043151.db2.gz	CHHCFJKFOBCGON-UHFFFAOYSA-N	0	0	142.202	0.786	10	30		ACEERN
CC#CC[N@@H+]1C[C@@H](O)CC[C@H]1C	306979835	490128598	/nfs/dbraw/zinc/12/85/98/490128598.db2.gz	PDCCADZGLSJYBO-ZJUUUORDSA-N	0	0	167.252	0.855	10	30		ACEERN
CC#CC[N@@H+]1C[C@H](O)CC[C@@H]1C	306979757	490128997	/nfs/dbraw/zinc/12/89/97/490128997.db2.gz	PDCCADZGLSJYBO-VHSXEESVSA-N	0	0	167.252	0.855	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@]1(OC)CCOC1	401878514	490146214	/nfs/dbraw/zinc/14/62/14/490146214.db2.gz	ZMBPPGNRNHRURC-WCBMZHEXSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C(C)CNC(=O)[C@]1(OC)CCOC1	401867127	490146365	/nfs/dbraw/zinc/14/63/65/490146365.db2.gz	UCWSTXSAFLABKN-JTQLQIEISA-N	0	0	199.250	0.484	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@]1(OC)CCOC1	401878512	490146436	/nfs/dbraw/zinc/14/64/36/490146436.db2.gz	ZMBPPGNRNHRURC-PSASIEDQSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C(C)CNC(=O)[C@@]1(OC)CCOC1	401867128	490146468	/nfs/dbraw/zinc/14/64/68/490146468.db2.gz	UCWSTXSAFLABKN-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@]1(OC)CCOC1	401878513	490146501	/nfs/dbraw/zinc/14/65/01/490146501.db2.gz	ZMBPPGNRNHRURC-SCZZXKLOSA-N	0	0	199.250	0.483	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@]1(OC)CCOC1	401878515	490146650	/nfs/dbraw/zinc/14/66/50/490146650.db2.gz	ZMBPPGNRNHRURC-WPRPVWTQSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CCN(C)C(=O)[C@]1(OC)CCOC1	401840616	490147015	/nfs/dbraw/zinc/14/70/15/490147015.db2.gz	HDRFTHGCNYZNTH-JTQLQIEISA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCN(C)C(=O)[C@@]1(OC)CCOC1	401840617	490147173	/nfs/dbraw/zinc/14/71/73/490147173.db2.gz	HDRFTHGCNYZNTH-SNVBAGLBSA-N	0	0	199.250	0.436	10	30		ACEERN
CN(C)C(=O)Cc1ccc(C#N)nc1	527808535	490152468	/nfs/dbraw/zinc/15/24/68/490152468.db2.gz	AXGWMRGEDQOFEC-UHFFFAOYSA-N	0	0	189.218	0.584	10	30		ACEERN
N#Cc1cnc(N)cc1C#N	584630678	490154841	/nfs/dbraw/zinc/15/48/41/490154841.db2.gz	WADRKYYUEFKDCK-UHFFFAOYSA-N	0	0	144.137	0.407	10	30		ACEERN
Nc1ccc(C#CCCCO)cn1	585145060	490157597	/nfs/dbraw/zinc/15/75/97/490157597.db2.gz	VDNYQFWRUHADHB-UHFFFAOYSA-N	0	0	176.219	0.788	10	30		ACEERN
COC(=O)c1cccc(C#CCO)n1	585145047	490157663	/nfs/dbraw/zinc/15/76/63/490157663.db2.gz	UTVYRNOJWHWFFB-UHFFFAOYSA-N	0	0	191.186	0.212	10	30		ACEERN
Nc1ccc(C#CCn2cccn2)cn1	585145082	490157685	/nfs/dbraw/zinc/15/76/85/490157685.db2.gz	CPELZFUVNDAIHT-UHFFFAOYSA-N	0	0	198.229	0.912	10	30		ACEERN
Nc1ccc(C#CCCCO)nn1	585145070	490157692	/nfs/dbraw/zinc/15/76/92/490157692.db2.gz	VRJUDDDJCDVEOC-UHFFFAOYSA-N	0	0	177.207	0.183	10	30		ACEERN
CC(C)(O)C#Cc1cnc(C#N)nc1	585145051	490157722	/nfs/dbraw/zinc/15/77/22/490157722.db2.gz	UXNYYSALWNWYKH-UHFFFAOYSA-N	0	0	187.202	0.471	10	30		ACEERN
C(#Cc1nncs1)Cn1cccn1	585145046	490157754	/nfs/dbraw/zinc/15/77/54/490157754.db2.gz	CBMFJLXOLYYXJQ-UHFFFAOYSA-N	0	0	190.231	0.786	10	30		ACEERN
CN(CC#N)Cc1ccncc1C#N	592067009	490161640	/nfs/dbraw/zinc/16/16/40/490161640.db2.gz	LQIBJJZKACOJPU-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
CN(CCO)Cc1ccncc1C#N	592059085	490161693	/nfs/dbraw/zinc/16/16/93/490161693.db2.gz	UYDRXCNFIIJCAC-UHFFFAOYSA-N	0	0	191.234	0.377	10	30		ACEERN
CCN(CC#N)C(=O)/C=C/COC	379395673	697871051	/nfs/dbraw/zinc/87/10/51/697871051.db2.gz	AXAVLDVJWJWEMV-SNAWJCMRSA-N	0	0	182.223	0.561	10	30		ACEERN
C=C[C@H](C(=O)OC)N1C[C@H]2C[C@H]2C1	380412337	697912493	/nfs/dbraw/zinc/91/24/93/697912493.db2.gz	DYEYVKWVVIBHHF-HRDYMLBCSA-N	0	0	181.235	0.666	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)NCC=C	388494334	697970138	/nfs/dbraw/zinc/97/01/38/697970138.db2.gz	IXFWBXLVXZKEJD-MRVPVSSYSA-N	0	0	166.224	0.836	10	30		ACEERN
C#CCON=Cc1cocn1	393941490	698028893	/nfs/dbraw/zinc/02/88/93/698028893.db2.gz	IZZZSZVBVHIJGN-UHFFFAOYSA-N	0	0	150.137	0.658	10	30		ACEERN
CCON(CC)C(=O)C=NOC	831458271	698113890	/nfs/dbraw/zinc/11/38/90/698113890.db2.gz	IAOACSJKCCYCFE-UHFFFAOYSA-N	0	0	174.200	0.419	10	30		ACEERN
C=CCNC(=O)c1cc(C)ncn1	82299334	491021889	/nfs/dbraw/zinc/02/18/89/491021889.db2.gz	BVMORVWSYPQGHY-UHFFFAOYSA-N	0	0	177.207	0.701	10	30		ACEERN
CCc1ccc(C(=O)NO)o1	85500968	491027632	/nfs/dbraw/zinc/02/76/32/491027632.db2.gz	GWKGABDCCSHHJJ-UHFFFAOYSA-N	0	0	155.153	0.961	10	30		ACEERN
C[C@@]1(C(=O)Nc2nc[nH]n2)CCCO1	87230593	491029952	/nfs/dbraw/zinc/02/99/52/491029952.db2.gz	WYSPTQUZPJCTQS-QMMMGPOBSA-N	0	0	196.210	0.962	10	30		ACEERN
C[C@]1(C(=O)Nc2nc[nH]n2)CCCO1	87230592	491030001	/nfs/dbraw/zinc/03/00/01/491030001.db2.gz	WYSPTQUZPJCTQS-MRVPVSSYSA-N	0	0	196.210	0.962	10	30		ACEERN
CC(=O)Cn1ccnc1C#N	87338994	491030667	/nfs/dbraw/zinc/03/06/67/491030667.db2.gz	SYHMIECBCSKWTF-UHFFFAOYSA-N	0	0	149.153	0.344	10	30		ACEERN
C=C[C@@H](C)NS(=O)(=O)CCC	130710116	491034225	/nfs/dbraw/zinc/03/42/25/491034225.db2.gz	DSZWOEKHGSEOMU-SSDOTTSWSA-N	0	0	177.269	0.890	10	30		ACEERN
C=C[C@@H](C)NC(=O)COCC	130687854	491034244	/nfs/dbraw/zinc/03/42/44/491034244.db2.gz	AZXBECGJNKYHFM-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
CC[C@@H](C)C(=O)Cn1cnc(C#N)n1	87536458	491031404	/nfs/dbraw/zinc/03/14/04/491031404.db2.gz	HPOFWHRVEPLVEO-SSDOTTSWSA-N	0	0	192.222	0.765	10	30		ACEERN
C=C[C@H](C)NC(=O)COCC	130687613	491034252	/nfs/dbraw/zinc/03/42/52/491034252.db2.gz	AZXBECGJNKYHFM-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
CC[C@H](C)C(=O)Cn1cnc(C#N)n1	87536460	491031476	/nfs/dbraw/zinc/03/14/76/491031476.db2.gz	HPOFWHRVEPLVEO-ZETCQYMHSA-N	0	0	192.222	0.765	10	30		ACEERN
C=C[C@H](C)NS(=O)(=O)CCC	130709902	491034299	/nfs/dbraw/zinc/03/42/99/491034299.db2.gz	DSZWOEKHGSEOMU-ZETCQYMHSA-N	0	0	177.269	0.890	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)Nc2nc[nH]n2)O1	87917321	491032439	/nfs/dbraw/zinc/03/24/39/491032439.db2.gz	NRTBKEYEOUGMRX-RITPCOANSA-N	0	0	196.210	0.960	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)Nc2nc[nH]n2)O1	87917320	491032445	/nfs/dbraw/zinc/03/24/45/491032445.db2.gz	NRTBKEYEOUGMRX-NTSWFWBYSA-N	0	0	196.210	0.960	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)Nc2nc[nH]n2)O1	87917319	491032475	/nfs/dbraw/zinc/03/24/75/491032475.db2.gz	NRTBKEYEOUGMRX-PHDIDXHHSA-N	0	0	196.210	0.960	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)Nc2nc[nH]n2)O1	87917322	491032502	/nfs/dbraw/zinc/03/25/02/491032502.db2.gz	NRTBKEYEOUGMRX-WDSKDSINSA-N	0	0	196.210	0.960	10	30		ACEERN
C=CCCC(=O)N1CCO[C@@H](CO)C1	88093154	491032980	/nfs/dbraw/zinc/03/29/80/491032980.db2.gz	FVTQLCIEKJNETF-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C=C(CC)CN1CCO[C@@H](CO)C1	88094172	491033017	/nfs/dbraw/zinc/03/30/17/491033017.db2.gz	RKLQUOFQJKIZOU-SNVBAGLBSA-N	0	0	185.267	0.646	10	30		ACEERN
C=C(CC)CN1CCO[C@H](CO)C1	88094171	491033138	/nfs/dbraw/zinc/03/31/38/491033138.db2.gz	RKLQUOFQJKIZOU-JTQLQIEISA-N	0	0	185.267	0.646	10	30		ACEERN
C=CCCC(=O)N1CCO[C@H](CO)C1	88093153	491033179	/nfs/dbraw/zinc/03/31/79/491033179.db2.gz	FVTQLCIEKJNETF-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
C=C(C)COCCNC(N)=O	131338762	491034704	/nfs/dbraw/zinc/03/47/04/491034704.db2.gz	DPIGOUQMEPUWSV-UHFFFAOYSA-N	0	0	158.201	0.247	10	30		ACEERN
C=CCN(C)C(=O)c1nc[nH]n1	131884261	491035499	/nfs/dbraw/zinc/03/54/99/491035499.db2.gz	BDLDHJVXGRWNMH-UHFFFAOYSA-N	0	0	166.184	0.063	10	30		ACEERN
C=CCN(C)C(=O)COC	132185234	491036027	/nfs/dbraw/zinc/03/60/27/491036027.db2.gz	CTYLAVYZSJHDDH-UHFFFAOYSA-N	0	0	143.186	0.277	10	30		ACEERN
C=CCN(C)C(=O)COCC	132184757	491036082	/nfs/dbraw/zinc/03/60/82/491036082.db2.gz	AUZBOCDVUVDUDM-UHFFFAOYSA-N	0	0	157.213	0.667	10	30		ACEERN
C=CCN(C1CC1)S(=O)(=O)CC	132202190	491036193	/nfs/dbraw/zinc/03/61/93/491036193.db2.gz	HHRJATXDTTZGDG-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
O=C1C=CC(=O)C2=C1OCCCO2	197332589	491040179	/nfs/dbraw/zinc/04/01/79/491040179.db2.gz	GQCLAEFIHBRVKO-UHFFFAOYSA-N	0	0	180.159	0.343	10	30		ACEERN
C=CCCCNC(=O)CO	306187023	491046409	/nfs/dbraw/zinc/04/64/09/491046409.db2.gz	NOGPFGKPUSCIQW-UHFFFAOYSA-N	0	0	143.186	0.061	10	30		ACEERN
CC[C@@]1(C)C[C@@H]1C(=O)NO	306203611	491046615	/nfs/dbraw/zinc/04/66/15/491046615.db2.gz	CUGQOAMUMSXRBS-VDTYLAMSSA-N	0	0	143.186	0.928	10	30		ACEERN
CC[C@]1(C)C[C@@H]1C(=O)NO	306203610	491046635	/nfs/dbraw/zinc/04/66/35/491046635.db2.gz	CUGQOAMUMSXRBS-IYSWYEEDSA-N	0	0	143.186	0.928	10	30		ACEERN
CC[C@@]1(C)C[C@H]1C(=O)NO	306203609	491046659	/nfs/dbraw/zinc/04/66/59/491046659.db2.gz	CUGQOAMUMSXRBS-FSPLSTOPSA-N	0	0	143.186	0.928	10	30		ACEERN
CC#CCC[N@@H+]1C[C@@H](F)C[C@H]1CO	306205172	491046698	/nfs/dbraw/zinc/04/66/98/491046698.db2.gz	GBINULBGNAZJON-UWVGGRQHSA-N	0	0	185.242	0.805	10	30		ACEERN
CC[C@]1(C)C[C@H]1C(=O)NO	306203608	491046709	/nfs/dbraw/zinc/04/67/09/491046709.db2.gz	CUGQOAMUMSXRBS-CAHLUQPWSA-N	0	0	143.186	0.928	10	30		ACEERN
C=CCCS(=O)(=O)N(C)C	306233724	491047131	/nfs/dbraw/zinc/04/71/31/491047131.db2.gz	CYZQNNAVPODJKK-UHFFFAOYSA-N	0	0	163.242	0.454	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1ccn(C)n1	306381793	491049786	/nfs/dbraw/zinc/04/97/86/491049786.db2.gz	ACVMOVTZMDZSIM-SSDOTTSWSA-N	0	0	179.223	0.724	10	30		ACEERN
C=CCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	306326957	491048506	/nfs/dbraw/zinc/04/85/06/491048506.db2.gz	MKPCELIIQLQXDV-YIZRAAEISA-N	0	0	181.235	0.714	10	30		ACEERN
C=C(C)CNC(=O)c1cocn1	306380149	491049825	/nfs/dbraw/zinc/04/98/25/491049825.db2.gz	ADEGITXQACUMQA-UHFFFAOYSA-N	0	0	166.180	0.981	10	30		ACEERN
CC#CCCN(C)S(C)(=O)=O	306366397	491049451	/nfs/dbraw/zinc/04/94/51/491049451.db2.gz	FNDGNZBSEAUIQK-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
C=C[C@H](C)NC(=O)c1ccn(C)n1	306381794	491049845	/nfs/dbraw/zinc/04/98/45/491049845.db2.gz	ACVMOVTZMDZSIM-ZETCQYMHSA-N	0	0	179.223	0.724	10	30		ACEERN
C=CCN1CC(F)(F)C[C@@H]1CO	306406736	491050261	/nfs/dbraw/zinc/05/02/61/491050261.db2.gz	YFTOVIWSVGKXMF-SSDOTTSWSA-N	0	0	177.194	0.874	10	30		ACEERN
C=CCN1CC(F)(F)C[C@H]1CO	306406737	491050284	/nfs/dbraw/zinc/05/02/84/491050284.db2.gz	YFTOVIWSVGKXMF-ZETCQYMHSA-N	0	0	177.194	0.874	10	30		ACEERN
CC#CCNC(=O)Cc1ccon1	306420614	491050592	/nfs/dbraw/zinc/05/05/92/491050592.db2.gz	GHDJXLRCWUAYHN-UHFFFAOYSA-N	0	0	178.191	0.357	10	30		ACEERN
Cc1noc(Cl)c1CC(=O)NO	306426139	491050916	/nfs/dbraw/zinc/05/09/16/491050916.db2.gz	KATXVNOGNBPWNG-UHFFFAOYSA-N	0	0	190.586	0.684	10	30		ACEERN
COCC(=O)NC1(C#N)CCC1	306463000	491051626	/nfs/dbraw/zinc/05/16/26/491051626.db2.gz	HLAZPIMOPDTZDJ-UHFFFAOYSA-N	0	0	168.196	0.195	10	30		ACEERN
C=CCSCC(=O)NO	306478315	491051717	/nfs/dbraw/zinc/05/17/17/491051717.db2.gz	CFRXOFDSEPWRQY-UHFFFAOYSA-N	0	0	147.199	0.411	10	30		ACEERN
CC#CCCNC(=O)N1CCCO1	306482145	491051881	/nfs/dbraw/zinc/05/18/81/491051881.db2.gz	GHCTWDGOFMEVRZ-UHFFFAOYSA-N	0	0	182.223	0.747	10	30		ACEERN
CC#CCNC(=O)Cn1ccnc1	306489989	491052218	/nfs/dbraw/zinc/05/22/18/491052218.db2.gz	MMFMQOVFENQXRL-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
C=C[C@H](CO)Nc1cccnn1	306545850	491052958	/nfs/dbraw/zinc/05/29/58/491052958.db2.gz	DRWDIYAIMCLMML-SSDOTTSWSA-N	0	0	165.196	0.435	10	30		ACEERN
C=C(C)Cn1cc(C(N)=O)cn1	306703435	491054829	/nfs/dbraw/zinc/05/48/29/491054829.db2.gz	GSKGFEZWKFODKG-UHFFFAOYSA-N	0	0	165.196	0.558	10	30		ACEERN
C=CCNC(=O)N1CC(C)(F)C1	307200456	491059294	/nfs/dbraw/zinc/05/92/94/491059294.db2.gz	DEBOQMYBQNTKKG-UHFFFAOYSA-N	0	0	172.203	0.926	10	30		ACEERN
CC1(C)CC[C@@H](C(=O)NCC#N)O1	306928424	491056712	/nfs/dbraw/zinc/05/67/12/491056712.db2.gz	YDRVXYPBCXWHHS-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@H](C(=O)NO)n1cccc1	307204689	491059410	/nfs/dbraw/zinc/05/94/10/491059410.db2.gz	GANUCNQZRKLRNP-ZCFIWIBFSA-N	0	0	154.169	0.555	10	30		ACEERN
CC#CCN1CC(F)(F)C[C@H]1CO	306961334	491057120	/nfs/dbraw/zinc/05/71/20/491057120.db2.gz	JGWHDYURZJRLQA-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
CC#CCN1CC(F)(F)C[C@@H]1CO	306961328	491057130	/nfs/dbraw/zinc/05/71/30/491057130.db2.gz	JGWHDYURZJRLQA-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
C=C(C)[C@@H](CO)[NH+]1CCC(O)CC1	306995911	491057735	/nfs/dbraw/zinc/05/77/35/491057735.db2.gz	RIAOPXVMNSZVGM-SNVBAGLBSA-N	0	0	185.267	0.380	10	30		ACEERN
C=C(C)[C@H](CO)[NH+]1CCC(O)CC1	306995910	491057758	/nfs/dbraw/zinc/05/77/58/491057758.db2.gz	RIAOPXVMNSZVGM-JTQLQIEISA-N	0	0	185.267	0.380	10	30		ACEERN
C[C@@H](C(=O)NO)n1cccc1	307204687	491059510	/nfs/dbraw/zinc/05/95/10/491059510.db2.gz	GANUCNQZRKLRNP-LURJTMIESA-N	0	0	154.169	0.555	10	30		ACEERN
C=CCNC(=O)N[C@@H]1[C@H]2COC[C@H]21	307227533	491059642	/nfs/dbraw/zinc/05/96/42/491059642.db2.gz	WSESTRIHYDYCAC-JIGDXULJSA-N	0	0	182.223	0.116	10	30		ACEERN
CC#CCSc1nnc(CO)n1C	307184288	491059127	/nfs/dbraw/zinc/05/91/27/491059127.db2.gz	QKNMIRXZZVBFBZ-UHFFFAOYSA-N	0	0	197.263	0.423	10	30		ACEERN
C=CCOCCNC(C)=O	307194430	491059240	/nfs/dbraw/zinc/05/92/40/491059240.db2.gz	PNIPMNBYCRMDBD-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
COCC#CCOc1nc(C)no1	307258599	491059946	/nfs/dbraw/zinc/05/99/46/491059946.db2.gz	BXOOMZYEJOYHBJ-UHFFFAOYSA-N	0	0	182.179	0.407	10	30		ACEERN
CC#CCNC(=O)Cc1ccoc1	307313084	491060486	/nfs/dbraw/zinc/06/04/86/491060486.db2.gz	HHBRWGGQYBIUKD-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
CC#CCN1C[C@@H](O)CC(F)(F)C1	307436783	491061736	/nfs/dbraw/zinc/06/17/36/491061736.db2.gz	LQVSFPWHTRZVHD-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
CC#CCN1C[C@H](O)CC(F)(F)C1	307436782	491061799	/nfs/dbraw/zinc/06/17/99/491061799.db2.gz	LQVSFPWHTRZVHD-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
C=C(C)CS(=O)(=O)NCC	307450715	491061907	/nfs/dbraw/zinc/06/19/07/491061907.db2.gz	BZQODRXBFKXENQ-UHFFFAOYSA-N	0	0	163.242	0.502	10	30		ACEERN
C=CCN1CCN(C)C(=O)[C@H]1C	307465729	491062328	/nfs/dbraw/zinc/06/23/28/491062328.db2.gz	AGFMLXQVKSGVKE-MRVPVSSYSA-N	0	0	168.240	0.335	10	30		ACEERN
C=CCN1CCN(C)C(=O)[C@@H]1C	307465730	491062398	/nfs/dbraw/zinc/06/23/98/491062398.db2.gz	AGFMLXQVKSGVKE-QMMMGPOBSA-N	0	0	168.240	0.335	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H](C)O	307608608	491064917	/nfs/dbraw/zinc/06/49/17/491064917.db2.gz	GQPZMHKAQINRKI-NKWVEPMBSA-N	0	0	157.213	0.448	10	30		ACEERN
CCC#C[C@H](C)N1CC(=O)N(C)C1	307535752	491063556	/nfs/dbraw/zinc/06/35/56/491063556.db2.gz	NQVPUGZXSATOKQ-VIFPVBQESA-N	0	0	180.251	0.520	10	30		ACEERN
C=CCNC(=O)C(C)(C)CO	307535072	491063618	/nfs/dbraw/zinc/06/36/18/491063618.db2.gz	BKTORLIBTDPCJB-UHFFFAOYSA-N	0	0	157.213	0.307	10	30		ACEERN
CCC#C[C@@H](C)N1CC(=O)N(C)C1	307535750	491063648	/nfs/dbraw/zinc/06/36/48/491063648.db2.gz	NQVPUGZXSATOKQ-SECBINFHSA-N	0	0	180.251	0.520	10	30		ACEERN
C=CCN1C[C@H](O)CC(F)(F)C1	307542876	491063741	/nfs/dbraw/zinc/06/37/41/491063741.db2.gz	UKEJJWJVRXOMSO-SSDOTTSWSA-N	0	0	177.194	0.874	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H](C)O	307608610	491065048	/nfs/dbraw/zinc/06/50/48/491065048.db2.gz	GQPZMHKAQINRKI-RNFRBKRXSA-N	0	0	157.213	0.448	10	30		ACEERN
C=CCN1C[C@@H](O)CC(F)(F)C1	307542881	491063818	/nfs/dbraw/zinc/06/38/18/491063818.db2.gz	UKEJJWJVRXOMSO-ZETCQYMHSA-N	0	0	177.194	0.874	10	30		ACEERN
C=C1CCN(C(=O)CC(N)=O)CC1	307566721	491064100	/nfs/dbraw/zinc/06/41/00/491064100.db2.gz	DCGTYGNBZYJIGN-UHFFFAOYSA-N	0	0	182.223	0.040	10	30		ACEERN
C=C[C@@H](C)Nc1cncc(C(N)=O)n1	307615588	491065218	/nfs/dbraw/zinc/06/52/18/491065218.db2.gz	QISREOKYBBDCSS-ZCFIWIBFSA-N	0	0	192.222	0.562	10	30		ACEERN
C=C[C@H](C)Nc1cncc(C(N)=O)n1	307615587	491065302	/nfs/dbraw/zinc/06/53/02/491065302.db2.gz	QISREOKYBBDCSS-LURJTMIESA-N	0	0	192.222	0.562	10	30		ACEERN
C=C(CC)CN(C)S(C)(=O)=O	307627113	491065636	/nfs/dbraw/zinc/06/56/36/491065636.db2.gz	IIGMFGGAEKVQSM-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
COCC#CCSc1ncnn1C	307639793	491066119	/nfs/dbraw/zinc/06/61/19/491066119.db2.gz	GDVFOIAUJQIUMJ-UHFFFAOYSA-N	0	0	197.263	0.557	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H](C)O	307683112	491067429	/nfs/dbraw/zinc/06/74/29/491067429.db2.gz	GQPZMHKAQINRKI-BQBZGAKWSA-N	0	0	157.213	0.448	10	30		ACEERN
C=CCCCn1nnnc1C	307682501	491067518	/nfs/dbraw/zinc/06/75/18/491067518.db2.gz	FHIDCFDCSHQRGP-UHFFFAOYSA-N	0	0	152.201	0.948	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H](C)O	307683113	491067588	/nfs/dbraw/zinc/06/75/88/491067588.db2.gz	GQPZMHKAQINRKI-RQJHMYQMSA-N	0	0	157.213	0.448	10	30		ACEERN
C=C(C)CCN(C)S(C)(=O)=O	307690165	491067943	/nfs/dbraw/zinc/06/79/43/491067943.db2.gz	OHOZKNJXJDXTKI-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
C=CCN(C)Cc1nc[nH]n1	307697855	491068334	/nfs/dbraw/zinc/06/83/34/491068334.db2.gz	HABIXUDKSUETPW-UHFFFAOYSA-N	0	0	152.201	0.423	10	30		ACEERN
O=C(NO)C1(C(F)(F)F)CC1	307703133	491068621	/nfs/dbraw/zinc/06/86/21/491068621.db2.gz	QRFJCECKDDQTPV-UHFFFAOYSA-N	0	0	169.102	0.834	10	30		ACEERN
COCC#CCn1ccccc1=O	307707391	491068812	/nfs/dbraw/zinc/06/88/12/491068812.db2.gz	HGMFRIZFTAMDGF-UHFFFAOYSA-N	0	0	177.203	0.498	10	30		ACEERN
C=CCCCNC(=O)[C@@H](C)O	307859238	491070711	/nfs/dbraw/zinc/07/07/11/491070711.db2.gz	FIVNGPPJNQFVPV-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCCS(=O)(=O)N(C)CC	307852115	491070778	/nfs/dbraw/zinc/07/07/78/491070778.db2.gz	AQTBCXGBSYGVRM-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
C=C(C)CS(=O)(=O)NCCC	307851127	491070792	/nfs/dbraw/zinc/07/07/92/491070792.db2.gz	AGMXPSDWFRVKKV-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C=CCS(=O)(=O)N(C)CCC	307862610	491070793	/nfs/dbraw/zinc/07/07/93/491070793.db2.gz	HQXLBOUIGWHUIG-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
C=CCCCNC(=O)[C@H](C)O	307859239	491070838	/nfs/dbraw/zinc/07/08/38/491070838.db2.gz	FIVNGPPJNQFVPV-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCCCNS(=O)(=O)CC	307879356	491071003	/nfs/dbraw/zinc/07/10/03/491071003.db2.gz	QKIAUQLPMAHZIM-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C=CCOCCNC(=O)CC	307879240	491071039	/nfs/dbraw/zinc/07/10/39/491071039.db2.gz	PYAXAFDZQPVLFR-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CCN(C)S(=O)(=O)CC=C	307914416	491071313	/nfs/dbraw/zinc/07/13/13/491071313.db2.gz	BANNRYMIZUGEKI-UHFFFAOYSA-N	0	0	175.253	0.620	10	30		ACEERN
C=CCCN(C)C(=O)[C@H](C)O	307919559	491071343	/nfs/dbraw/zinc/07/13/43/491071343.db2.gz	GXFQPOVGAFHVRD-ZETCQYMHSA-N	0	0	157.213	0.402	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H](C)O	307919557	491071402	/nfs/dbraw/zinc/07/14/02/491071402.db2.gz	GXFQPOVGAFHVRD-SSDOTTSWSA-N	0	0	157.213	0.402	10	30		ACEERN
C=C[C@](C)(CCOC)C(N)=O	307917567	491071421	/nfs/dbraw/zinc/07/14/21/491071421.db2.gz	CEHDPAMYHGJRPQ-MRVPVSSYSA-N	0	0	157.213	0.701	10	30		ACEERN
C=C[C@@](C)(CCOC)C(N)=O	307917570	491071463	/nfs/dbraw/zinc/07/14/63/491071463.db2.gz	CEHDPAMYHGJRPQ-QMMMGPOBSA-N	0	0	157.213	0.701	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NCCO	307930520	491071524	/nfs/dbraw/zinc/07/15/24/491071524.db2.gz	BVGRDYKJHZUWKW-MRVPVSSYSA-N	0	0	171.240	0.697	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NCCO	307930526	491071632	/nfs/dbraw/zinc/07/16/32/491071632.db2.gz	BVGRDYKJHZUWKW-QMMMGPOBSA-N	0	0	171.240	0.697	10	30		ACEERN
C=C[C@@H](C)NS(=O)(=O)CC1CC1	307937445	491071781	/nfs/dbraw/zinc/07/17/81/491071781.db2.gz	AJGSAPVEOVIIAQ-SSDOTTSWSA-N	0	0	189.280	0.890	10	30		ACEERN
C=C[C@H](C)NS(=O)(=O)CC1CC1	307937447	491071807	/nfs/dbraw/zinc/07/18/07/491071807.db2.gz	AJGSAPVEOVIIAQ-ZETCQYMHSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCCC(=O)N[C@H]1CCOC1	307957823	491072951	/nfs/dbraw/zinc/07/29/51/491072951.db2.gz	HOFMINNPNJEZLG-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
C=CCOCCNC(=O)C(C)C	307961116	491073156	/nfs/dbraw/zinc/07/31/56/491073156.db2.gz	LCQZCVLAADUDSF-UHFFFAOYSA-N	0	0	171.240	0.961	10	30		ACEERN
C=CCCCN1C(=O)CNC1=O	307966167	491073407	/nfs/dbraw/zinc/07/34/07/491073407.db2.gz	RHLGAOKNCVYGRC-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
C=CCCCNc1nnnn1C	307967296	491073412	/nfs/dbraw/zinc/07/34/12/491073412.db2.gz	SJUMISZWSFHQPT-UHFFFAOYSA-N	0	0	167.216	0.588	10	30		ACEERN
C=CCN(C)C(=O)CC(C)(C)O	307968626	491073749	/nfs/dbraw/zinc/07/37/49/491073749.db2.gz	FGPZHFMVOFPTCE-UHFFFAOYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCS(=O)(=O)N(C)CCOC	307971203	491073850	/nfs/dbraw/zinc/07/38/50/491073850.db2.gz	HFXACSCSVADIBF-UHFFFAOYSA-N	0	0	193.268	0.080	10	30		ACEERN
C=CCS(=O)(=O)N(C)CC#CC	307972970	491074177	/nfs/dbraw/zinc/07/41/77/491074177.db2.gz	ZQUNAOFXNKVVJY-UHFFFAOYSA-N	0	0	187.264	0.457	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](C)COC	307993904	491074977	/nfs/dbraw/zinc/07/49/77/491074977.db2.gz	VGZVJCOOIFDJSW-QMMMGPOBSA-N	0	0	171.240	0.913	10	30		ACEERN
C=CCN(C)C(=O)[C@H](C)COC	307993898	491075038	/nfs/dbraw/zinc/07/50/38/491075038.db2.gz	VGZVJCOOIFDJSW-MRVPVSSYSA-N	0	0	171.240	0.913	10	30		ACEERN
C=CCCN1CC(=O)N(CC)C1	307997981	491075138	/nfs/dbraw/zinc/07/51/38/491075138.db2.gz	XLYVTZQEHAALKV-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C=CCOCC(=O)N[C@H](C)C=C	308002799	491075573	/nfs/dbraw/zinc/07/55/73/491075573.db2.gz	BRMLGBZMWHQFRJ-MRVPVSSYSA-N	0	0	169.224	0.880	10	30		ACEERN
C=CCCCNS(=O)(=O)NCC	308003645	491075661	/nfs/dbraw/zinc/07/56/61/491075661.db2.gz	CZCWQUOFWZAMGT-UHFFFAOYSA-N	0	0	192.284	0.397	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C)C=C	308002803	491075665	/nfs/dbraw/zinc/07/56/65/491075665.db2.gz	BRMLGBZMWHQFRJ-QMMMGPOBSA-N	0	0	169.224	0.880	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NCC	308005327	491075785	/nfs/dbraw/zinc/07/57/85/491075785.db2.gz	CXVVZYJYBVQYEW-SSDOTTSWSA-N	0	0	172.228	0.243	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NCC	308005328	491075894	/nfs/dbraw/zinc/07/58/94/491075894.db2.gz	CXVVZYJYBVQYEW-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
C=CCOCCNC(=O)NCC	308014718	491075976	/nfs/dbraw/zinc/07/59/76/491075976.db2.gz	QUOMKUDRLKXCAO-UHFFFAOYSA-N	0	0	172.228	0.508	10	30		ACEERN
C=C(C)CN(C)Cc1cn[nH]n1	308075640	491077621	/nfs/dbraw/zinc/07/76/21/491077621.db2.gz	CRAGIMGGNDETOG-UHFFFAOYSA-N	0	0	166.228	0.813	10	30		ACEERN
C=CCCOCC(=O)NCCF	308076965	491077651	/nfs/dbraw/zinc/07/76/51/491077651.db2.gz	GGKQBKANQURZSO-UHFFFAOYSA-N	0	0	175.203	0.665	10	30		ACEERN
C=CCN(C)C(=O)NCC#CC	308076457	491077652	/nfs/dbraw/zinc/07/76/52/491077652.db2.gz	DLIYWPVLVHISIW-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
C=CCNC(=O)NCCCCO	308072997	491077668	/nfs/dbraw/zinc/07/76/68/491077668.db2.gz	CVHNUUKLPCYMRZ-UHFFFAOYSA-N	0	0	172.228	0.244	10	30		ACEERN
C=CCN(C)C(=O)c1cnco1	308078217	491077728	/nfs/dbraw/zinc/07/77/28/491077728.db2.gz	HAPXDGREEBKCMY-UHFFFAOYSA-N	0	0	166.180	0.933	10	30		ACEERN
C=CC[N@H+]1CCSC[C@H]1CCO	308088470	491077758	/nfs/dbraw/zinc/07/77/58/491077758.db2.gz	QWPXHDQIFMYKPK-SECBINFHSA-N	0	0	187.308	0.972	10	30		ACEERN
C=CC[N@H+]1CCSC[C@@H]1CCO	308088471	491077776	/nfs/dbraw/zinc/07/77/76/491077776.db2.gz	QWPXHDQIFMYKPK-VIFPVBQESA-N	0	0	187.308	0.972	10	30		ACEERN
C=CCCC(=O)N[C@@H]1C[C@H]1CO	308087216	491077793	/nfs/dbraw/zinc/07/77/93/491077793.db2.gz	PHXGNZBYNVZDNV-JGVFFNPUSA-N	0	0	169.224	0.450	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)COC	308087273	491077825	/nfs/dbraw/zinc/07/78/25/491077825.db2.gz	PMBMWRBNEVWEIF-QMMMGPOBSA-N	0	0	169.224	0.408	10	30		ACEERN
C=CCCCNC(=O)NCCO	308084538	491077917	/nfs/dbraw/zinc/07/79/17/491077917.db2.gz	MNMLRSOBPNDIED-UHFFFAOYSA-N	0	0	172.228	0.244	10	30		ACEERN
CC#CCNC(=O)[C@H](C)COC	308087272	491077922	/nfs/dbraw/zinc/07/79/22/491077922.db2.gz	PMBMWRBNEVWEIF-MRVPVSSYSA-N	0	0	169.224	0.408	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](C)COC	308091845	491078003	/nfs/dbraw/zinc/07/80/03/491078003.db2.gz	UIEKPASAQNFWSF-QMMMGPOBSA-N	0	0	171.240	0.961	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1CC1	308094893	491078132	/nfs/dbraw/zinc/07/81/32/491078132.db2.gz	XGZVMJXRZUDPDI-MRVPVSSYSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1CC1	308094894	491078147	/nfs/dbraw/zinc/07/81/47/491078147.db2.gz	XGZVMJXRZUDPDI-QMMMGPOBSA-N	0	0	169.224	0.450	10	30		ACEERN
C=C(C)CNC(=O)[C@H](C)COC	308091844	491078160	/nfs/dbraw/zinc/07/81/60/491078160.db2.gz	UIEKPASAQNFWSF-MRVPVSSYSA-N	0	0	171.240	0.961	10	30		ACEERN
CC#CCNC(=O)COC(F)F	308102274	491078271	/nfs/dbraw/zinc/07/82/71/491078271.db2.gz	GMNPNCUECGQHSM-UHFFFAOYSA-N	0	0	177.150	0.365	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C(C)C	308104476	491078366	/nfs/dbraw/zinc/07/83/66/491078366.db2.gz	HIERMCNUOVTJEC-MRVPVSSYSA-N	0	0	171.240	0.696	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C(C)C	308104477	491078455	/nfs/dbraw/zinc/07/84/55/491078455.db2.gz	HIERMCNUOVTJEC-QMMMGPOBSA-N	0	0	171.240	0.696	10	30		ACEERN
C=C(CC)Cn1cc(C(N)=O)cn1	308128436	491079004	/nfs/dbraw/zinc/07/90/04/491079004.db2.gz	AQXCPYJBPCZBJB-UHFFFAOYSA-N	0	0	179.223	0.948	10	30		ACEERN
C=CCN(C)C(=O)c1csnn1	308137514	491079824	/nfs/dbraw/zinc/07/98/24/491079824.db2.gz	FFIKORHQWYLCRS-UHFFFAOYSA-N	0	0	183.236	0.796	10	30		ACEERN
C=CCNC(=O)NCC(C)(C)CO	308139882	491079998	/nfs/dbraw/zinc/07/99/98/491079998.db2.gz	HTLKWPWUXIWSAG-UHFFFAOYSA-N	0	0	186.255	0.490	10	30		ACEERN
C=CCNC(=O)CN(C)CC=C	308139015	491080002	/nfs/dbraw/zinc/08/00/02/491080002.db2.gz	FYYVDUSGMAFACZ-UHFFFAOYSA-N	0	0	168.240	0.406	10	30		ACEERN
C=CCS(=O)(=O)N(C)CC1CC1	308153624	491081085	/nfs/dbraw/zinc/08/10/85/491081085.db2.gz	NRGSHULPWMJDQX-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NCC(N)=O	308164827	491082175	/nfs/dbraw/zinc/08/21/75/491082175.db2.gz	XAYZGFVAWDGDMS-ZETCQYMHSA-N	0	0	184.239	0.190	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NCC(N)=O	308164826	491082216	/nfs/dbraw/zinc/08/22/16/491082216.db2.gz	XAYZGFVAWDGDMS-SSDOTTSWSA-N	0	0	184.239	0.190	10	30		ACEERN
C=CCCN(C)C(=O)c1nc[nH]n1	308173562	491082670	/nfs/dbraw/zinc/08/26/70/491082670.db2.gz	DNVFLLMBJDAXEA-UHFFFAOYSA-N	0	0	180.211	0.453	10	30		ACEERN
C=CCCCNC(=O)c1nnc[nH]1	308176109	491082714	/nfs/dbraw/zinc/08/27/14/491082714.db2.gz	FMCJHRFXZCYRFD-UHFFFAOYSA-N	0	0	180.211	0.501	10	30		ACEERN
C=CCOCCNC(=O)NC1CC1	308184850	491083251	/nfs/dbraw/zinc/08/32/51/491083251.db2.gz	IZIZMPRTPXNVEM-UHFFFAOYSA-N	0	0	184.239	0.651	10	30		ACEERN
C=CCOCCNC(=O)N(C)CC	308191929	491083344	/nfs/dbraw/zinc/08/33/44/491083344.db2.gz	OLZMJFMYGBFUAL-UHFFFAOYSA-N	0	0	186.255	0.850	10	30		ACEERN
C=CCOCCNC(=O)COCC	308198668	491083832	/nfs/dbraw/zinc/08/38/32/491083832.db2.gz	SWYSONSGCPXKFW-UHFFFAOYSA-N	0	0	187.239	0.342	10	30		ACEERN
C=CCCC(=O)N1CC(CCO)C1	308200875	491083859	/nfs/dbraw/zinc/08/38/59/491083859.db2.gz	YCTVDZHKCVIWEA-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
CC(=O)CCCC(=O)N[C@H](C)C#N	308202458	491084010	/nfs/dbraw/zinc/08/40/10/491084010.db2.gz	ZRKSMGYUSOPDKD-SSDOTTSWSA-N	0	0	182.223	0.774	10	30		ACEERN
C=CCNC(=O)NCC[C@@H](O)CC	308208905	491084341	/nfs/dbraw/zinc/08/43/41/491084341.db2.gz	FGFDNYSRLRODLW-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)NCC[C@H](O)CC	308208904	491084400	/nfs/dbraw/zinc/08/44/00/491084400.db2.gz	FGFDNYSRLRODLW-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCN(C)C(=O)c1cncnc1	308216638	491085232	/nfs/dbraw/zinc/08/52/32/491085232.db2.gz	AJMPRYFGJFTWGH-UHFFFAOYSA-N	0	0	177.207	0.735	10	30		ACEERN
CC#CCNC(=O)[C@H](O)[C@@H](C)CC	308250676	491088543	/nfs/dbraw/zinc/08/85/43/491088543.db2.gz	AXWWGRXMYZHJBH-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)[C@H](C)CC	308250674	491088551	/nfs/dbraw/zinc/08/85/51/491088551.db2.gz	AXWWGRXMYZHJBH-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CCNC(=O)N[C@H](C)CCCO	308251499	491088589	/nfs/dbraw/zinc/08/85/89/491088589.db2.gz	HORXVGBDTNCOAW-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
CC#CCNC(=O)[C@H](O)[C@H](C)CC	308250680	491088599	/nfs/dbraw/zinc/08/85/99/491088599.db2.gz	AXWWGRXMYZHJBH-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)CCCO	308251500	491088656	/nfs/dbraw/zinc/08/86/56/491088656.db2.gz	HORXVGBDTNCOAW-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)[C@@H](C)CC	308250678	491088664	/nfs/dbraw/zinc/08/86/64/491088664.db2.gz	AXWWGRXMYZHJBH-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCOC	308256127	491089206	/nfs/dbraw/zinc/08/92/06/491089206.db2.gz	JJGHAYHSUGICCT-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cc1ccon1	308286025	491092481	/nfs/dbraw/zinc/09/24/81/491092481.db2.gz	ZBLNEHRHKSWVFW-SSDOTTSWSA-N	0	0	180.207	0.908	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCOC	308256128	491089290	/nfs/dbraw/zinc/08/92/90/491089290.db2.gz	JJGHAYHSUGICCT-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCNC(=O)NCCC[C@H](C)O	308264501	491090076	/nfs/dbraw/zinc/09/00/76/491090076.db2.gz	PDASJNIZVMAWFD-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)NCCC[C@@H](C)O	308264500	491090119	/nfs/dbraw/zinc/09/01/19/491090119.db2.gz	PDASJNIZVMAWFD-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C=C(C)CNC(=O)Cc1ccon1	308270642	491090677	/nfs/dbraw/zinc/09/06/77/491090677.db2.gz	RVGVMGPKMYLGNA-UHFFFAOYSA-N	0	0	180.207	0.909	10	30		ACEERN
C=CCNC(=O)NC1(COC)CC1	308272884	491090982	/nfs/dbraw/zinc/09/09/82/491090982.db2.gz	TYIAWZAEJINQCO-UHFFFAOYSA-N	0	0	184.239	0.651	10	30		ACEERN
C=C(C)CCn1nccc1C(N)=O	308278702	491091543	/nfs/dbraw/zinc/09/15/43/491091543.db2.gz	WSZZKUHKJWDJHH-UHFFFAOYSA-N	0	0	179.223	0.948	10	30		ACEERN
C=CCN(C)C(=O)Cn1ccnc1	308281799	491091811	/nfs/dbraw/zinc/09/18/11/491091811.db2.gz	YCLKIDFQTVLEDE-UHFFFAOYSA-N	0	0	179.223	0.528	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@@H]1C[C@H]1C	308287535	491093024	/nfs/dbraw/zinc/09/30/24/491093024.db2.gz	FEJQPGCIWFVDGH-MRTMQBJTSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CCNC(=O)N(C)CC[C@@H](C)O	308283572	491092112	/nfs/dbraw/zinc/09/21/12/491092112.db2.gz	XXBBLUVYZRJFEJ-MRVPVSSYSA-N	0	0	186.255	0.585	10	30		ACEERN
C=CCNC(=O)N(C)CC[C@H](C)O	308283578	491092258	/nfs/dbraw/zinc/09/22/58/491092258.db2.gz	XXBBLUVYZRJFEJ-QMMMGPOBSA-N	0	0	186.255	0.585	10	30		ACEERN
C=C[C@H](C)NC(=O)Cc1ccon1	308286026	491092400	/nfs/dbraw/zinc/09/24/00/491092400.db2.gz	ZBLNEHRHKSWVFW-ZETCQYMHSA-N	0	0	180.207	0.908	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@@H]1C[C@@H]1C	308287538	491093071	/nfs/dbraw/zinc/09/30/71/491093071.db2.gz	FEJQPGCIWFVDGH-XKSSXDPKSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CCCN(C)C(=O)CC(=O)NC	308285748	491092564	/nfs/dbraw/zinc/09/25/64/491092564.db2.gz	AVPXIFBHSZCZBO-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
C=C(C)[C@H](CO)Sc1nncn1C	308326520	491097126	/nfs/dbraw/zinc/09/71/26/491097126.db2.gz	GQBUTYKWMYMNAV-ZETCQYMHSA-N	0	0	199.279	0.844	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)COCC	308306416	491094852	/nfs/dbraw/zinc/09/48/52/491094852.db2.gz	OGQCTPNPYJLQES-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CC[C@H](CO)NC(=O)COCC	308306411	491094896	/nfs/dbraw/zinc/09/48/96/491094896.db2.gz	OGQCTPNPYJLQES-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCCC(=O)Cn1ncsc1=O	308321565	491096666	/nfs/dbraw/zinc/09/66/66/491096666.db2.gz	BKINVWNJIZALCG-UHFFFAOYSA-N	0	0	198.247	0.840	10	30		ACEERN
C=CCN1CC(=O)N(CC2CC2)C1	308323619	491096984	/nfs/dbraw/zinc/09/69/84/491096984.db2.gz	DFKJMEGKLPCRJU-UHFFFAOYSA-N	0	0	180.251	0.684	10	30		ACEERN
C=C(C)[C@@H](CO)Sc1nncn1C	308326518	491097161	/nfs/dbraw/zinc/09/71/61/491097161.db2.gz	GQBUTYKWMYMNAV-SSDOTTSWSA-N	0	0	199.279	0.844	10	30		ACEERN
C=CCOCCNC(=O)N1CCC1	308326433	491097195	/nfs/dbraw/zinc/09/71/95/491097195.db2.gz	GLDSMRBWFJGBPO-UHFFFAOYSA-N	0	0	184.239	0.604	10	30		ACEERN
C=C(C)CSc1nnc(CO)n1C	308335160	491097894	/nfs/dbraw/zinc/09/78/94/491097894.db2.gz	NNVWXSRINQJRPD-UHFFFAOYSA-N	0	0	199.279	0.976	10	30		ACEERN
C=CCCn1nnn(C2CC2)c1=O	308349965	491098380	/nfs/dbraw/zinc/09/83/80/491098380.db2.gz	XVHXTCDEQYCOQQ-UHFFFAOYSA-N	0	0	180.211	0.351	10	30		ACEERN
C=CCCCNC(=O)C1(O)CCC1	308354985	491098414	/nfs/dbraw/zinc/09/84/14/491098414.db2.gz	AQDKUZWIVUVPGP-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
C=CCCOCC(=O)N1CC(F)C1	308356335	491098589	/nfs/dbraw/zinc/09/85/89/491098589.db2.gz	BBPKRBDLFBBAFN-UHFFFAOYSA-N	0	0	187.214	0.759	10	30		ACEERN
C=CCNC(=O)Cc1cncn1C	308364216	491098793	/nfs/dbraw/zinc/09/87/93/491098793.db2.gz	GKJFNSIHFGXXDY-UHFFFAOYSA-N	0	0	179.223	0.265	10	30		ACEERN
C=CCNC(=O)c1noc(CC)n1	308363589	491098964	/nfs/dbraw/zinc/09/89/64/491098964.db2.gz	MZMIRVDEUUBJHH-UHFFFAOYSA-N	0	0	181.195	0.548	10	30		ACEERN
C=CC[C@H](CO)Nc1nnc(C)o1	308368019	491099047	/nfs/dbraw/zinc/09/90/47/491099047.db2.gz	IVEOESOIMOGMGL-SSDOTTSWSA-N	0	0	183.211	0.727	10	30		ACEERN
C=CCN(C(=O)CC(N)=O)C1CC1	308366197	491099098	/nfs/dbraw/zinc/09/90/98/491099098.db2.gz	HYUMKPSASOIVAR-UHFFFAOYSA-N	0	0	182.223	0.039	10	30		ACEERN
C=CCCOCCNC(=O)[C@H](C)O	308366187	491099140	/nfs/dbraw/zinc/09/91/40/491099140.db2.gz	HXSHDLWPBGZJKV-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CC[C@@H](CO)Nc1nnc(C)o1	308368021	491099143	/nfs/dbraw/zinc/09/91/43/491099143.db2.gz	IVEOESOIMOGMGL-ZETCQYMHSA-N	0	0	183.211	0.727	10	30		ACEERN
C=CCCCNC(=O)N[C@@H](C)CO	308386016	491100356	/nfs/dbraw/zinc/10/03/56/491100356.db2.gz	UKMPUBULODHDHX-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CC[C@H](CC)NC(=O)CC(N)=O	308397918	491101352	/nfs/dbraw/zinc/10/13/52/491101352.db2.gz	FOJRQYFXYUQASA-ZETCQYMHSA-N	0	0	184.239	0.333	10	30		ACEERN
C=CCCCN(C)C(=O)CC(N)=O	308393957	491100844	/nfs/dbraw/zinc/10/08/44/491100844.db2.gz	CHLQOZWWGKXPTC-UHFFFAOYSA-N	0	0	184.239	0.286	10	30		ACEERN
C=CC[C@H](CO)Nc1cnccn1	308394746	491101055	/nfs/dbraw/zinc/10/10/55/491101055.db2.gz	COPHGFFIXPUILH-MRVPVSSYSA-N	0	0	179.223	0.826	10	30		ACEERN
C=CC[C@@H](CO)Nc1cnccn1	308394753	491101074	/nfs/dbraw/zinc/10/10/74/491101074.db2.gz	COPHGFFIXPUILH-QMMMGPOBSA-N	0	0	179.223	0.826	10	30		ACEERN
C=C(C)CN(C)C(=O)CC(=O)NC	308396528	491101086	/nfs/dbraw/zinc/10/10/86/491101086.db2.gz	DNLOBVWWLOLZMM-UHFFFAOYSA-N	0	0	184.239	0.157	10	30		ACEERN
C=CC[C@@H](CC)NC(=O)CC(N)=O	308397917	491101274	/nfs/dbraw/zinc/10/12/74/491101274.db2.gz	FOJRQYFXYUQASA-SSDOTTSWSA-N	0	0	184.239	0.333	10	30		ACEERN
C=CCCCNC(=O)N(C)CCO	308398572	491101342	/nfs/dbraw/zinc/10/13/42/491101342.db2.gz	FYATXNBORFZTCZ-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncccn1	308400913	491101404	/nfs/dbraw/zinc/10/14/04/491101404.db2.gz	IIIVEOONWYDZBX-QMMMGPOBSA-N	0	0	179.223	0.826	10	30		ACEERN
C=CC[C@H](CO)Nc1ncccn1	308400909	491101420	/nfs/dbraw/zinc/10/14/20/491101420.db2.gz	IIIVEOONWYDZBX-MRVPVSSYSA-N	0	0	179.223	0.826	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@@H](C)OC	308404947	491101689	/nfs/dbraw/zinc/10/16/89/491101689.db2.gz	JCKVJSRGYQECNW-JGVFFNPUSA-N	0	0	186.255	0.895	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@H](C)OC	308404948	491101775	/nfs/dbraw/zinc/10/17/75/491101775.db2.gz	JCKVJSRGYQECNW-YUMQZZPRSA-N	0	0	186.255	0.895	10	30		ACEERN
C=CC[C@H](CO)NCc1csnn1	308409159	491101910	/nfs/dbraw/zinc/10/19/10/491101910.db2.gz	NPGPFLNCQOFOBB-SSDOTTSWSA-N	0	0	199.279	0.565	10	30		ACEERN
C=CC[C@@H](CO)NCc1csnn1	308409163	491102035	/nfs/dbraw/zinc/10/20/35/491102035.db2.gz	NPGPFLNCQOFOBB-ZETCQYMHSA-N	0	0	199.279	0.565	10	30		ACEERN
C=CCNC(=O)NC(C)(C)COC	308432415	491103597	/nfs/dbraw/zinc/10/35/97/491103597.db2.gz	UKTQWGIMAFTSIZ-UHFFFAOYSA-N	0	0	186.255	0.897	10	30		ACEERN
C=CCCCNC(=O)NCCOC	308430554	491103649	/nfs/dbraw/zinc/10/36/49/491103649.db2.gz	SZJOJZILTHCIGZ-UHFFFAOYSA-N	0	0	186.255	0.898	10	30		ACEERN
C=CCNC(=O)NC1(CO)CCC1	308430954	491103679	/nfs/dbraw/zinc/10/36/79/491103679.db2.gz	ZRSFPQIMKQMFLO-UHFFFAOYSA-N	0	0	184.239	0.387	10	30		ACEERN
C=CC[C@H](C)NC(=O)CC(=O)NC	308442195	491104378	/nfs/dbraw/zinc/10/43/78/491104378.db2.gz	ZIIUGDSHZXVQRA-ZETCQYMHSA-N	0	0	184.239	0.203	10	30		ACEERN
C=CC[C@@H](C)NC(=O)CC(=O)NC	308442194	491104525	/nfs/dbraw/zinc/10/45/25/491104525.db2.gz	ZIIUGDSHZXVQRA-SSDOTTSWSA-N	0	0	184.239	0.203	10	30		ACEERN
C=C[C@H](C)NC(=O)N(C)CCOC	308497878	491107981	/nfs/dbraw/zinc/10/79/81/491107981.db2.gz	UYLLKBQXHAAAOX-QMMMGPOBSA-N	0	0	186.255	0.849	10	30		ACEERN
C=C[C@@H](C)NC(=O)N(C)CCOC	308497877	491108135	/nfs/dbraw/zinc/10/81/35/491108135.db2.gz	UYLLKBQXHAAAOX-MRVPVSSYSA-N	0	0	186.255	0.849	10	30		ACEERN
C=CCNC(=O)CNc1cccnn1	308499059	491108143	/nfs/dbraw/zinc/10/81/43/491108143.db2.gz	FNUVMPMZDVXYLP-UHFFFAOYSA-N	0	0	192.222	0.191	10	30		ACEERN
C=C(C)CNC(=O)N(C)CCOC	308507351	491109058	/nfs/dbraw/zinc/10/90/58/491109058.db2.gz	ZZNPFYWHAHUJFZ-UHFFFAOYSA-N	0	0	186.255	0.850	10	30		ACEERN
C=CCOCCNCc1cn(C)nn1	308521564	491110152	/nfs/dbraw/zinc/11/01/52/491110152.db2.gz	HWMGKPBXACBBBJ-UHFFFAOYSA-N	0	0	196.254	0.107	10	30		ACEERN
C=CC[C@@H](CO)Nc1ncc(F)cn1	308527677	491110293	/nfs/dbraw/zinc/11/02/93/491110293.db2.gz	YCNRRVFIDGOFGY-QMMMGPOBSA-N	0	0	197.213	0.965	10	30		ACEERN
C=CCCN(C)C(=O)[C@H]1CNC(=O)C1	308526658	491110378	/nfs/dbraw/zinc/11/03/78/491110378.db2.gz	JCHQVANCDIUVLR-MRVPVSSYSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H]1CNC(=O)C1	308526659	491110388	/nfs/dbraw/zinc/11/03/88/491110388.db2.gz	JCHQVANCDIUVLR-QMMMGPOBSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CC[C@H](CO)Nc1ncc(F)cn1	308527676	491110432	/nfs/dbraw/zinc/11/04/32/491110432.db2.gz	YCNRRVFIDGOFGY-MRVPVSSYSA-N	0	0	197.213	0.965	10	30		ACEERN
C=CCOCCNC(=O)c1cn[nH]c1	308565452	491111827	/nfs/dbraw/zinc/11/18/27/491111827.db2.gz	YBJGAYAMXCSIBG-UHFFFAOYSA-N	0	0	195.222	0.342	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1CNC(=O)C1	308565460	491111913	/nfs/dbraw/zinc/11/19/13/491111913.db2.gz	YBRGVTIGGDXCLP-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCCCNC(=O)[C@H]1CNC(=O)C1	308565458	491111925	/nfs/dbraw/zinc/11/19/25/491111925.db2.gz	YBRGVTIGGDXCLP-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
CCc1cc(C(N)=NO)ccc1CO	584646484	491119991	/nfs/dbraw/zinc/11/99/91/491119991.db2.gz	JBAWYWPQORYIOS-UHFFFAOYSA-N	0	0	194.234	0.836	10	30		ACEERN
C[C@@H](O)C#Cc1ccc(F)cn1	585143810	491120022	/nfs/dbraw/zinc/12/00/22/491120022.db2.gz	NUVDNUUMIIVIRO-SSDOTTSWSA-N	0	0	165.167	0.953	10	30		ACEERN
C[C@H](O)C#Cc1ccc(F)cn1	585143811	491120026	/nfs/dbraw/zinc/12/00/26/491120026.db2.gz	NUVDNUUMIIVIRO-ZETCQYMHSA-N	0	0	165.167	0.953	10	30		ACEERN
COC(=O)C#Cc1ncccc1C=O	585143813	491120027	/nfs/dbraw/zinc/12/00/27/491120027.db2.gz	NYVUACRWIAABNL-UHFFFAOYSA-N	0	0	189.170	0.419	10	30		ACEERN
COC(=O)C#Cc1ncccn1	585143812	491120028	/nfs/dbraw/zinc/12/00/28/491120028.db2.gz	NXSHAIKLJWOWOZ-UHFFFAOYSA-N	0	0	162.148	0.001	10	30		ACEERN
Cc1nnc(C#C[C@H](C)O)s1	585143805	491120029	/nfs/dbraw/zinc/12/00/29/491120029.db2.gz	NQIHZEQUTRKARS-YFKPBYRVSA-N	0	0	168.221	0.579	10	30		ACEERN
Nc1ccc(C#CC2CC2)nn1	585143875	491120031	/nfs/dbraw/zinc/12/00/31/491120031.db2.gz	QZNRJCKLLQFLAJ-UHFFFAOYSA-N	0	0	159.192	0.820	10	30		ACEERN
CC#CCCNC(=O)Cn1ccnc1	308649977	491116037	/nfs/dbraw/zinc/11/60/37/491116037.db2.gz	JNDXUBFYWFJMNK-UHFFFAOYSA-N	0	0	191.234	0.413	10	30		ACEERN
Cc1cncc(C#CC(C)(C)O)n1	585144910	491120096	/nfs/dbraw/zinc/12/00/96/491120096.db2.gz	MZCNVTYFQLNGMI-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
COCC#Cc1nncs1	585144916	491120097	/nfs/dbraw/zinc/12/00/97/491120097.db2.gz	AHQUXYVCJOKIFD-UHFFFAOYSA-N	0	0	154.194	0.536	10	30		ACEERN
Cn1cncc1C#CCCCO	585144902	491120099	/nfs/dbraw/zinc/12/00/99/491120099.db2.gz	MPTSYHPPZNANIL-UHFFFAOYSA-N	0	0	164.208	0.544	10	30		ACEERN
Cc1nccc(C#CCCCO)n1	585144906	491120102	/nfs/dbraw/zinc/12/01/02/491120102.db2.gz	MUTJSQVFULLSJG-UHFFFAOYSA-N	0	0	176.219	0.909	10	30		ACEERN
[NH3+]CC#Cc1ccc(C(=O)[O-])cn1	585144907	491120103	/nfs/dbraw/zinc/12/01/03/491120103.db2.gz	MVALTLMSEPZZGV-UHFFFAOYSA-N	0	0	176.175	0.090	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1cn[nH]c1	316360803	491119116	/nfs/dbraw/zinc/11/91/16/491119116.db2.gz	PXHNLZCCJPMBGT-MRVPVSSYSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1cn[nH]c1	316360804	491119117	/nfs/dbraw/zinc/11/91/17/491119117.db2.gz	PXHNLZCCJPMBGT-QMMMGPOBSA-N	0	0	195.222	0.077	10	30		ACEERN
CC(=O)CCC(=O)N(C)CC#N	388392473	491119445	/nfs/dbraw/zinc/11/94/45/491119445.db2.gz	DBRLBJAYHFMUSS-UHFFFAOYSA-N	0	0	168.196	0.338	10	30		ACEERN
CC[C@@H](C#N)N(C)S(C)(=O)=O	594579012	491120439	/nfs/dbraw/zinc/12/04/39/491120439.db2.gz	HOJCZFGDQKRFTA-LURJTMIESA-N	0	0	176.241	0.180	10	30		ACEERN
CC[C@H](C#N)N(C)S(C)(=O)=O	594579013	491120440	/nfs/dbraw/zinc/12/04/40/491120440.db2.gz	HOJCZFGDQKRFTA-ZCFIWIBFSA-N	0	0	176.241	0.180	10	30		ACEERN
N#Cc1cnnc(N[C@H]2CC23CC3)c1	596280129	491120491	/nfs/dbraw/zinc/12/04/91/491120491.db2.gz	AVWWAVXMMMWTHP-QMMMGPOBSA-N	0	0	186.218	1.313	10	30		ACEERN
N#Cc1cnn(C[C@H]2COCCO2)c1	596275487	491120494	/nfs/dbraw/zinc/12/04/94/491120494.db2.gz	RZVPDXFXSPDCEN-VIFPVBQESA-N	0	0	193.206	0.170	10	30		ACEERN
N#Cc1cnn(C[C@@H]2COCCO2)c1	596275486	491120496	/nfs/dbraw/zinc/12/04/96/491120496.db2.gz	RZVPDXFXSPDCEN-SECBINFHSA-N	0	0	193.206	0.170	10	30		ACEERN
N#Cc1cnnc(N[C@@H]2CC23CC3)c1	596280126	491120500	/nfs/dbraw/zinc/12/05/00/491120500.db2.gz	AVWWAVXMMMWTHP-MRVPVSSYSA-N	0	0	186.218	1.313	10	30		ACEERN
COC[C@H](Cn1cc(C#N)cn1)OC	596278428	491120501	/nfs/dbraw/zinc/12/05/01/491120501.db2.gz	MMNRXLSEPDACNV-VIFPVBQESA-N	0	0	195.222	0.416	10	30		ACEERN
COC[C@@H](Cn1cc(C#N)cn1)OC	596278427	491120504	/nfs/dbraw/zinc/12/05/04/491120504.db2.gz	MMNRXLSEPDACNV-SECBINFHSA-N	0	0	195.222	0.416	10	30		ACEERN
Cn1ccc(=O)n1CC1(C#N)CCC1	596286035	491120506	/nfs/dbraw/zinc/12/05/06/491120506.db2.gz	RDCCNHIVJVSMBA-UHFFFAOYSA-N	0	0	191.234	0.881	10	30		ACEERN
CC1(Cn2ccnc2C#N)COC1	611291296	491120732	/nfs/dbraw/zinc/12/07/32/491120732.db2.gz	QSZHEAZPJNMCTR-UHFFFAOYSA-N	0	0	177.207	0.791	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCc1ncc[nH]1	1633680183	1188746786	/nfs/dbraw/zinc/74/67/86/1188746786.db2.gz	MROOBMBYAXHIJU-RNFRBKRXSA-N	0	0	190.206	0.186	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C#N	1633299223	1188746838	/nfs/dbraw/zinc/74/68/38/1188746838.db2.gz	DNDPISUIZJZRAO-XLPZGREQSA-N	0	0	177.207	0.564	10	30		ACEERN
C[C@H](O)CCNC(=O)[C@@H]1C[C@@H]1C#N	1633756730	1188746916	/nfs/dbraw/zinc/74/69/16/1188746916.db2.gz	YWAOMQUELVVBBJ-XLPZGREQSA-N	0	0	182.223	0.033	10	30		ACEERN
CCN1CC[C@H]1C(=O)N[C@@H](C)CC#N	1633300563	1188746931	/nfs/dbraw/zinc/74/69/31/1188746931.db2.gz	VWLBJPZZURZJMZ-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(C)CNC(=O)/C=C/C(=O)N(C)C	1633422752	1188746969	/nfs/dbraw/zinc/74/69/69/1188746969.db2.gz	RMQUTXOSFLCQNX-AATRIKPKSA-N	0	0	196.250	0.323	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCCCCO	1632967916	1188747022	/nfs/dbraw/zinc/74/70/22/1188747022.db2.gz	DWBHLEYACOMFLR-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
Cc1nccn1CC(=O)N[C@@H](C)C#N	1632967868	1188747044	/nfs/dbraw/zinc/74/70/44/1188747044.db2.gz	CZTJJJJHVHHYAZ-ZETCQYMHSA-N	0	0	192.222	0.220	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CC1(F)F	1632968190	1188747095	/nfs/dbraw/zinc/74/70/95/1188747095.db2.gz	LZXQEFQEVALNQU-WHFBIAKZSA-N	0	0	174.150	0.670	10	30		ACEERN
C=CCN(C)C(=O)c1n[nH]cc1F	1633407599	1188747117	/nfs/dbraw/zinc/74/71/17/1188747117.db2.gz	AOODZLPKRKWPIK-UHFFFAOYSA-N	0	0	183.186	0.807	10	30		ACEERN
C=C(CO)C(=O)NC1(C(F)F)CC1	1633890429	1188747142	/nfs/dbraw/zinc/74/71/42/1188747142.db2.gz	VXMRDEZWTRPKKF-UHFFFAOYSA-N	0	0	191.177	0.449	10	30		ACEERN
C#CCN(CC#N)C(=O)c1ncc[nH]1	1633687336	1188747253	/nfs/dbraw/zinc/74/72/53/1188747253.db2.gz	KYHJAFDHXZAORR-UHFFFAOYSA-N	0	0	188.190	0.009	10	30		ACEERN
CCN1CC[C@H]1C(=O)N[C@H](C)CC#N	1633300561	1188747263	/nfs/dbraw/zinc/74/72/63/1188747263.db2.gz	VWLBJPZZURZJMZ-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCN(C)C(=O)/C=C/C(=O)N(C)C	1633407732	1188747285	/nfs/dbraw/zinc/74/72/85/1188747285.db2.gz	DQEKTHCMNUQYOX-VOTSOKGWSA-N	0	0	196.250	0.275	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NN1CCCCC1	1633363502	1188747305	/nfs/dbraw/zinc/74/73/05/1188747305.db2.gz	SSVYNVIFWINZOB-RKDXNWHRSA-N	0	0	193.250	0.663	10	30		ACEERN
C=CCN(C)C(=O)/C=C\C(=O)N(C)C	1633407731	1188747316	/nfs/dbraw/zinc/74/73/16/1188747316.db2.gz	DQEKTHCMNUQYOX-SREVYHEPSA-N	0	0	196.250	0.275	10	30		ACEERN
O=C(C#CC1CC1)Nc1cnns1	1633083447	1188747351	/nfs/dbraw/zinc/74/73/51/1188747351.db2.gz	WPQODRIZCZJLHR-UHFFFAOYSA-N	0	0	193.231	0.890	10	30		ACEERN
C=C(CO)C(=O)NOC1CCCCC1	1633568598	1188747423	/nfs/dbraw/zinc/74/74/23/1188747423.db2.gz	ARRUYQOZOAFSFL-UHFFFAOYSA-N	0	0	199.250	0.915	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)C#CC1CC1	1633880421	1188747475	/nfs/dbraw/zinc/74/74/75/1188747475.db2.gz	NLLUAOBBEYTJDK-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCN(C)C(=O)C(=C)CO	1633407679	1188747489	/nfs/dbraw/zinc/74/74/89/1188747489.db2.gz	CFFOHXJNIJKOPB-UHFFFAOYSA-N	0	0	155.197	0.179	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H]1C[C@@H]1C#N	1633299217	1188747493	/nfs/dbraw/zinc/74/74/93/1188747493.db2.gz	DNDPISUIZJZRAO-BWZBUEFSSA-N	0	0	177.207	0.564	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CC1(F)F	1632968189	1188747498	/nfs/dbraw/zinc/74/74/98/1188747498.db2.gz	LZXQEFQEVALNQU-CRCLSJGQSA-N	0	0	174.150	0.670	10	30		ACEERN
CCN1CC[C@@H]1C(=O)N[C@@H](C)CC#N	1633300562	1188747506	/nfs/dbraw/zinc/74/75/06/1188747506.db2.gz	VWLBJPZZURZJMZ-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H]1C[C@H]1C(N)=O	1633364184	1188747516	/nfs/dbraw/zinc/74/75/16/1188747516.db2.gz	HGSRBVGCMGPDJP-SFYZADRCSA-N	0	0	196.250	0.142	10	30		ACEERN
C=C/C=C\CC(=O)NCC#CCO	1634026829	1188747537	/nfs/dbraw/zinc/74/75/37/1188747537.db2.gz	GMWKXDQZWJVYNH-ARJAWSKDSA-N	0	0	179.219	0.231	10	30		ACEERN
C=C(CO)C(=O)Nc1ccncc1C	1632903923	1188747652	/nfs/dbraw/zinc/74/76/52/1188747652.db2.gz	OALUSEWRSPIGSG-UHFFFAOYSA-N	0	0	192.218	0.299	10	30		ACEERN
CC#CC(=O)Nc1cncc(OC)n1	1632962341	1188747675	/nfs/dbraw/zinc/74/76/75/1188747675.db2.gz	JTIWBCSIWMKKPV-UHFFFAOYSA-N	0	0	191.190	0.447	10	30		ACEERN
N#C[C@@H](NC(=O)C1CC(=O)C1)C1CC1	1633057484	1188747681	/nfs/dbraw/zinc/74/76/81/1188747681.db2.gz	NEZORRUIPVRFMS-SECBINFHSA-N	0	0	192.218	0.384	10	30		ACEERN
N#CC1(NC(=O)CC2(O)CCC2)CC1	1633596062	1188747686	/nfs/dbraw/zinc/74/76/86/1188747686.db2.gz	TUNQNYICGXRTHC-UHFFFAOYSA-N	0	0	194.234	0.464	10	30		ACEERN
C=C(C)CNC(=O)Cn1nccc1N	1633423082	1188747693	/nfs/dbraw/zinc/74/76/93/1188747693.db2.gz	XRJWBXIATQRSPI-UHFFFAOYSA-N	0	0	194.238	0.158	10	30		ACEERN
N#C[C@H](NC(=O)C1CC(=O)C1)C1CC1	1633057485	1188747704	/nfs/dbraw/zinc/74/77/04/1188747704.db2.gz	NEZORRUIPVRFMS-VIFPVBQESA-N	0	0	192.218	0.384	10	30		ACEERN
CC(C)(CO)NC(=O)[C@@H]1C[C@@H]1C#N	1633344387	1188747733	/nfs/dbraw/zinc/74/77/33/1188747733.db2.gz	OXEMKWQDFWSGAQ-RNFRBKRXSA-N	0	0	182.223	0.033	10	30		ACEERN
CCN1CC[C@@H]1C(=O)N[C@H](C)CC#N	1633300564	1188747739	/nfs/dbraw/zinc/74/77/39/1188747739.db2.gz	VWLBJPZZURZJMZ-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCONC(=O)C1CC(=O)C1	1636770711	1188748059	/nfs/dbraw/zinc/74/80/59/1188748059.db2.gz	RZQZYOYPBGTJSR-UHFFFAOYSA-N	0	0	169.180	0.199	10	30		ACEERN
C=CCONC(=O)c1cc[n+]([O-])cc1	1636770616	1188748065	/nfs/dbraw/zinc/74/80/65/1188748065.db2.gz	OJHWCCKFULNVTI-UHFFFAOYSA-N	0	0	194.190	0.167	10	30		ACEERN
C=CCONC(=O)c1ccnnc1	1636770812	1188748103	/nfs/dbraw/zinc/74/81/03/1188748103.db2.gz	SOUXEJXDJOZHDJ-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C=CCONC(=O)[C@@H]1C[C@@H]1C#N	1636776903	1188748116	/nfs/dbraw/zinc/74/81/16/1188748116.db2.gz	WLWZRPFFHWIRAD-RNFRBKRXSA-N	0	0	166.180	0.380	10	30		ACEERN
C=C1CN(C(=O)c2ccncn2)C1	1640312826	1188748278	/nfs/dbraw/zinc/74/82/78/1188748278.db2.gz	VUIGAESKYDVORE-UHFFFAOYSA-N	0	0	175.191	0.489	10	30		ACEERN
C#CCOCCC(=O)N1CCCOC1	1640411636	1188748283	/nfs/dbraw/zinc/74/82/83/1188748283.db2.gz	XGJVBAHLGBNVDR-UHFFFAOYSA-N	0	0	197.234	0.233	10	30		ACEERN
C=C1CN(C(=O)/C=C/OCC)C1	1640312526	1188748334	/nfs/dbraw/zinc/74/83/34/1188748334.db2.gz	QLJUCXBFMQNVMY-SNAWJCMRSA-N	0	0	167.208	0.935	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1ccncn1	1640634745	1188748389	/nfs/dbraw/zinc/74/83/89/1188748389.db2.gz	DTIBKBONVRXEKM-ZETCQYMHSA-N	0	0	193.206	0.713	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)[C@H](C)C#N	1640585141	1188748400	/nfs/dbraw/zinc/74/84/00/1188748400.db2.gz	KPYKMRCVTCARMX-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1ccncn1	1640634744	1188748462	/nfs/dbraw/zinc/74/84/62/1188748462.db2.gz	DTIBKBONVRXEKM-SSDOTTSWSA-N	0	0	193.206	0.713	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)[C@@H](C)C#N	1640585140	1188748533	/nfs/dbraw/zinc/74/85/33/1188748533.db2.gz	KPYKMRCVTCARMX-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CCC[C@H](CO)NC(=O)[C@@H](C)C#N	1640585139	1188748563	/nfs/dbraw/zinc/74/85/63/1188748563.db2.gz	KPYKMRCVTCARMX-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CCC[C@@H](CO)NC(=O)[C@H](C)C#N	1640585138	1188748575	/nfs/dbraw/zinc/74/85/75/1188748575.db2.gz	KPYKMRCVTCARMX-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
C#CCONC(=O)c1cc(F)c[nH]1	1640317124	1188748587	/nfs/dbraw/zinc/74/85/87/1188748587.db2.gz	LTZMWSJSHDZZBT-UHFFFAOYSA-N	0	0	182.154	0.448	10	30		ACEERN
C=C1CN(C(=O)/C=C\OCC)C1	1640312525	1188748645	/nfs/dbraw/zinc/74/86/45/1188748645.db2.gz	QLJUCXBFMQNVMY-PLNGDYQASA-N	0	0	167.208	0.935	10	30		ACEERN
N#CC1CN(C(=O)C#CC2CC2)C1	1641609055	1188748807	/nfs/dbraw/zinc/74/88/07/1188748807.db2.gz	DEXYQAYQXMQPSZ-UHFFFAOYSA-N	0	0	174.203	0.382	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C\OCC)C1	1644618610	1188748952	/nfs/dbraw/zinc/74/89/52/1188748952.db2.gz	CPWKODBGPNXBQS-WAYWQWQTSA-N	0	0	197.209	0.720	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C/OCC)C1	1644618609	1188749008	/nfs/dbraw/zinc/74/90/08/1188749008.db2.gz	CPWKODBGPNXBQS-AATRIKPKSA-N	0	0	197.209	0.720	10	30		ACEERN
C#CCCOC(=O)N[C@@H](CO)C(C)C	1657476966	1188749443	/nfs/dbraw/zinc/74/94/43/1188749443.db2.gz	RMEDICCNHCBGKX-VIFPVBQESA-N	0	0	199.250	0.753	10	30		ACEERN
C#CCN(C)C(=O)NOCC1CC1	1686594147	1188749987	/nfs/dbraw/zinc/74/99/87/1188749987.db2.gz	UJFGJEJVSSDLMQ-UHFFFAOYSA-N	0	0	182.223	0.603	10	30		ACEERN
C=C(C)CCNC(=O)NCCO	1686528000	1188750004	/nfs/dbraw/zinc/75/00/04/1188750004.db2.gz	RZKPWQRRTRTWTM-UHFFFAOYSA-N	0	0	172.228	0.244	10	30		ACEERN
C=CCONC(=O)N(C)CCOC	1686482954	1188750051	/nfs/dbraw/zinc/75/00/51/1188750051.db2.gz	LWOLZZYHXPEWCA-UHFFFAOYSA-N	0	0	188.227	0.392	10	30		ACEERN
C#C[C@H](CC)NC(=O)NC1CSC1	1686675873	1188750064	/nfs/dbraw/zinc/75/00/64/1188750064.db2.gz	SAKDQZUARBFRIO-SSDOTTSWSA-N	0	0	198.291	0.813	10	30		ACEERN
C=CCONC(=O)N(C)C1CC1	1686482599	1188750069	/nfs/dbraw/zinc/75/00/69/1188750069.db2.gz	BAXSHXJGZCVCGK-UHFFFAOYSA-N	0	0	170.212	0.908	10	30		ACEERN
C#C[C@@H](C)NC(=O)NOCC=C	1686482956	1188750076	/nfs/dbraw/zinc/75/00/76/1188750076.db2.gz	LYDNKCRPCLQMSL-SSDOTTSWSA-N	0	0	168.196	0.425	10	30		ACEERN
C#C[C@H](C)NC(=O)NOCC=C	1686482957	1188750082	/nfs/dbraw/zinc/75/00/82/1188750082.db2.gz	LYDNKCRPCLQMSL-ZETCQYMHSA-N	0	0	168.196	0.425	10	30		ACEERN
C=CC(C)(C)C(=O)NCCNC(C)=O	1686392142	1188750085	/nfs/dbraw/zinc/75/00/85/1188750085.db2.gz	XDIDLDJRRIKDST-UHFFFAOYSA-N	0	0	198.266	0.451	10	30		ACEERN
C=CCONC(=O)N1CC(=C)C1	1686484662	1188750097	/nfs/dbraw/zinc/75/00/97/1188750097.db2.gz	KNJTVGQHILSASP-UHFFFAOYSA-N	0	0	168.196	0.685	10	30		ACEERN
C#C[C@@H](C)OCCO	16970449	1188765991	/nfs/dbraw/zinc/76/59/91/1188765991.db2.gz	XKMAZQHWFLGMFN-ZCFIWIBFSA-N	0	0	114.144	0.017	10	30		ACEERN
CC(C)OCCOCC#N	19477809	1188766968	/nfs/dbraw/zinc/76/69/68/1188766968.db2.gz	MKQBRMPWQBXVIE-UHFFFAOYSA-N	0	0	143.186	0.952	10	30		ACEERN
C[C@H]1C[C@@H](C)OS(=O)(=O)O1	59160218	1188771317	/nfs/dbraw/zinc/77/13/17/1188771317.db2.gz	SNUUNBNYJHRNPG-SYDPRGILSA-N	0	0	166.198	0.445	10	30		ACEERN
C#C[C@@H](C)OCC(=O)OC	59648755	1188771499	/nfs/dbraw/zinc/77/14/99/1188771499.db2.gz	ZNLQXJPGWRSRMQ-ZCFIWIBFSA-N	0	0	142.154	0.198	10	30		ACEERN
C[C@@H]1C[C@@H](C)OS(=O)(=O)O1	59160223	1188772136	/nfs/dbraw/zinc/77/21/36/1188772136.db2.gz	SNUUNBNYJHRNPG-RFZPGFLSSA-N	0	0	166.198	0.445	10	30		ACEERN
C[C@H]1C[C@H](C)OS(=O)(=O)O1	59160221	1188772170	/nfs/dbraw/zinc/77/21/70/1188772170.db2.gz	SNUUNBNYJHRNPG-WHFBIAKZSA-N	0	0	166.198	0.445	10	30		ACEERN
C#C[C@H](C)OCC(=O)OC	59648752	1188772474	/nfs/dbraw/zinc/77/24/74/1188772474.db2.gz	ZNLQXJPGWRSRMQ-LURJTMIESA-N	0	0	142.154	0.198	10	30		ACEERN
C=CCSCC(=O)NCCO	71541795	1188774215	/nfs/dbraw/zinc/77/42/15/1188774215.db2.gz	FBCXQRCOVRUNQK-UHFFFAOYSA-N	0	0	175.253	0.014	10	30		ACEERN
C=CCSCC(=O)N(C)CCO	71552808	1188774899	/nfs/dbraw/zinc/77/48/99/1188774899.db2.gz	AODGKJFSYAYYOB-UHFFFAOYSA-N	0	0	189.280	0.356	10	30		ACEERN
C#CCCNc1ccc(C(N)=O)cn1	82699221	1188776639	/nfs/dbraw/zinc/77/66/39/1188776639.db2.gz	YAASAFFMOPPHFX-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
N#Cc1cc(CN2CC(O)C2)ccn1	82669206	1188777102	/nfs/dbraw/zinc/77/71/02/1188777102.db2.gz	OIXKYZKBBSMQNQ-UHFFFAOYSA-N	0	0	189.218	0.130	10	30		ACEERN
CC(C)(C)OC(=O)N1C[C@@H]1C=O	118520243	1188777889	/nfs/dbraw/zinc/77/78/89/1188777889.db2.gz	QBPYTROGYKSHBW-VJSCVCEBSA-N	0	0	171.196	0.805	10	30		ACEERN
CC(C)(C)OC(=O)N1C[C@H]1C=O	118520247	1188777965	/nfs/dbraw/zinc/77/79/65/1188777965.db2.gz	QBPYTROGYKSHBW-AADKRJSRSA-N	0	0	171.196	0.805	10	30		ACEERN
CC(=O)C(C)(C)COS(C)(=O)=O	135889158	1188778680	/nfs/dbraw/zinc/77/86/80/1188778680.db2.gz	KYGTUAYBXXZMFE-UHFFFAOYSA-N	0	0	194.252	0.578	10	30		ACEERN
C#CCNC(=O)NCC(F)(F)F	135878744	1188778759	/nfs/dbraw/zinc/77/87/59/1188778759.db2.gz	DZBQLZMAMOGBHJ-UHFFFAOYSA-N	0	0	180.129	0.481	10	30		ACEERN
CN(CCC#N)C(=O)c1ccnnc1	158533786	1188780185	/nfs/dbraw/zinc/78/01/85/1188780185.db2.gz	PJWGQQVDEMXOFB-UHFFFAOYSA-N	0	0	190.206	0.462	10	30		ACEERN
C=CCN(C(C)(C)C)S(N)(=O)=O	158637690	1188780393	/nfs/dbraw/zinc/78/03/93/1188780393.db2.gz	CAOSEJLALCVECQ-UHFFFAOYSA-N	0	0	192.284	0.476	10	30		ACEERN
CC#CCNC(=O)c1ncccc1N	167914211	1188781697	/nfs/dbraw/zinc/78/16/97/1188781697.db2.gz	XWLSRCAABYFNJC-UHFFFAOYSA-N	0	0	189.218	0.417	10	30		ACEERN
C#CC(=O)N1CCc2cccc(N)c21	168375852	1188782057	/nfs/dbraw/zinc/78/20/57/1188782057.db2.gz	TZWQWMLPIYWQSC-UHFFFAOYSA-N	0	0	186.214	0.791	10	30		ACEERN
CCCCS(=O)(=O)NCCS	170267575	1188782413	/nfs/dbraw/zinc/78/24/13/1188782413.db2.gz	MRSUNDRDDDGNMP-UHFFFAOYSA-N	0	0	197.325	0.636	10	30		ACEERN
C#CCO[C@H]1CCCOC1	196224355	1188782810	/nfs/dbraw/zinc/78/28/10/1188782810.db2.gz	KZSNHOYFEHSOEI-QMMMGPOBSA-N	0	0	140.182	0.815	10	30		ACEERN
C#CCO[C@@H]1CCCOC1	196224350	1188782893	/nfs/dbraw/zinc/78/28/93/1188782893.db2.gz	KZSNHOYFEHSOEI-MRVPVSSYSA-N	0	0	140.182	0.815	10	30		ACEERN
C#CCCNC(=O)CCC(C)=O	196649586	1188783219	/nfs/dbraw/zinc/78/32/19/1188783219.db2.gz	FOHCEGNJTIKXGJ-UHFFFAOYSA-N	0	0	167.208	0.495	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)NC1(C)CC1	228864593	1188789888	/nfs/dbraw/zinc/78/98/88/1188789888.db2.gz	FBKYRYCFHKPFTA-LURJTMIESA-N	0	0	188.252	0.370	10	30		ACEERN
C[C@H](C#N)S(=O)(=O)NC1(C)CC1	228864614	1188789917	/nfs/dbraw/zinc/78/99/17/1188789917.db2.gz	FBKYRYCFHKPFTA-ZCFIWIBFSA-N	0	0	188.252	0.370	10	30		ACEERN
N#CC1(C(=O)NCCCCCO)CC1	229137243	1188790951	/nfs/dbraw/zinc/79/09/51/1188790951.db2.gz	MGHSXSSYBBQFIT-UHFFFAOYSA-N	0	0	196.250	0.569	10	30		ACEERN
C#C[C@@H](C)N1C[C@@H](C)CS1(=O)=O	229170892	1188790960	/nfs/dbraw/zinc/79/09/60/1188790960.db2.gz	FDVNVMUNWAVGGT-HTQZYQBOSA-N	0	0	187.264	0.290	10	30		ACEERN
CC(C)[C@H](O)CNCC#N	229980585	1188791302	/nfs/dbraw/zinc/79/13/02/1188791302.db2.gz	BRIJYZOFHLJJQY-SSDOTTSWSA-N	0	0	142.202	0.116	10	30		ACEERN
CC(C)[C@@H](O)CN[C@H](C)C#N	229980756	1188791371	/nfs/dbraw/zinc/79/13/71/1188791371.db2.gz	QZFQQLYYJREPLC-SFYZADRCSA-N	0	0	156.229	0.505	10	30		ACEERN
CC(C)[C@H](O)CN[C@H](C)C#N	229980761	1188791404	/nfs/dbraw/zinc/79/14/04/1188791404.db2.gz	QZFQQLYYJREPLC-HTQZYQBOSA-N	0	0	156.229	0.505	10	30		ACEERN
C#C[C@@H](CC)N1CCCS1(=O)=O	229916466	1188791452	/nfs/dbraw/zinc/79/14/52/1188791452.db2.gz	SPYXNYXETZBMSH-QMMMGPOBSA-N	0	0	187.264	0.434	10	30		ACEERN
CC(C)[C@H](O)CN[C@@H](C)C#N	229980752	1188791478	/nfs/dbraw/zinc/79/14/78/1188791478.db2.gz	QZFQQLYYJREPLC-JGVFFNPUSA-N	0	0	156.229	0.505	10	30		ACEERN
CC[C@@H](C#N)NC[C@H](O)CC	229978083	1188791481	/nfs/dbraw/zinc/79/14/81/1188791481.db2.gz	XIZCZYXJBAZUOC-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
CC(C)[C@@H](O)CNCC#N	229980581	1188791559	/nfs/dbraw/zinc/79/15/59/1188791559.db2.gz	BRIJYZOFHLJJQY-ZETCQYMHSA-N	0	0	142.202	0.116	10	30		ACEERN
C#C[C@H](CC)N1CCCS1(=O)=O	229916469	1188791562	/nfs/dbraw/zinc/79/15/62/1188791562.db2.gz	SPYXNYXETZBMSH-MRVPVSSYSA-N	0	0	187.264	0.434	10	30		ACEERN
CC[C@@H](O)CN[C@H](C)C#N	229975786	1188791574	/nfs/dbraw/zinc/79/15/74/1188791574.db2.gz	WYBJIAIBTGAFIT-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@@H](O)CN[C@@H](C)C#N	229975776	1188791838	/nfs/dbraw/zinc/79/18/38/1188791838.db2.gz	WYBJIAIBTGAFIT-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@@H](O)CN[C@@H](C#N)CC	229978100	1188791888	/nfs/dbraw/zinc/79/18/88/1188791888.db2.gz	XIZCZYXJBAZUOC-HTQZYQBOSA-N	0	0	156.229	0.649	10	30		ACEERN
CC(C)[C@@H](O)CN[C@@H](C)C#N	229980746	1188792090	/nfs/dbraw/zinc/79/20/90/1188792090.db2.gz	QZFQQLYYJREPLC-YUMQZZPRSA-N	0	0	156.229	0.505	10	30		ACEERN
CC[C@@H](CC#N)N[C@H](C(N)=O)C(C)C	231044538	1188792416	/nfs/dbraw/zinc/79/24/16/1188792416.db2.gz	QBJGOBZLDACMNM-IUCAKERBSA-N	0	0	197.282	0.778	10	30		ACEERN
CC[C@H](CC#N)N[C@H](C(N)=O)C(C)C	231044540	1188792698	/nfs/dbraw/zinc/79/26/98/1188792698.db2.gz	QBJGOBZLDACMNM-BDAKNGLRSA-N	0	0	197.282	0.778	10	30		ACEERN
C#CCCCNC(=O)CC	231572434	1188792994	/nfs/dbraw/zinc/79/29/94/1188792994.db2.gz	NVEFXHDDHGEEAH-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
C#CCN(CC1CC1)C(=O)C#CC	232583280	1188793255	/nfs/dbraw/zinc/79/32/55/1188793255.db2.gz	FUTUTLAFHAZWSA-UHFFFAOYSA-N	0	0	175.231	0.882	10	30		ACEERN
C=C(C)CNC(=O)CCS	232590038	1188793267	/nfs/dbraw/zinc/79/32/67/1188793267.db2.gz	ABEGZHJEEHHTIS-UHFFFAOYSA-N	0	0	159.254	0.999	10	30		ACEERN
C=C(C)COC(=O)C[C@@H](C)O	238427133	1188793672	/nfs/dbraw/zinc/79/36/72/1188793672.db2.gz	XTHSEPPHDWTWBZ-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CCNC(=O)NCC(OC)OC	243196683	1188793804	/nfs/dbraw/zinc/79/38/04/1188793804.db2.gz	KCOKAADHYPSPQM-UHFFFAOYSA-N	0	0	188.227	0.091	10	30		ACEERN
C=CCOC(=O)NCCOC	244367080	1188794002	/nfs/dbraw/zinc/79/40/02/1188794002.db2.gz	XWSHDNDTSBDVES-UHFFFAOYSA-N	0	0	159.185	0.545	10	30		ACEERN
C=CCOC(=O)NCCC#N	243599632	1188794052	/nfs/dbraw/zinc/79/40/52/1188794052.db2.gz	OUONJFDEZAGHOF-UHFFFAOYSA-N	0	0	154.169	0.812	10	30		ACEERN
C=CCNC(=S)NCCC#N	244172999	1188794512	/nfs/dbraw/zinc/79/45/12/1188794512.db2.gz	VEPLVYCWHBRGIV-UHFFFAOYSA-N	0	0	169.253	0.550	10	30		ACEERN
C=CCNC(=S)Nc1cccnn1	244054007	1188794535	/nfs/dbraw/zinc/79/45/35/1188794535.db2.gz	TUUHKWLOKFTSEM-UHFFFAOYSA-N	0	0	194.263	0.949	10	30		ACEERN
C=CCOC(=O)NCCCOC	243057142	1188794546	/nfs/dbraw/zinc/79/45/46/1188794546.db2.gz	IIGKJDVNSPSISL-UHFFFAOYSA-N	0	0	173.212	0.935	10	30		ACEERN
COC[C@H](C)N(C)[C@H](C)C#N	250984353	1188795188	/nfs/dbraw/zinc/79/51/88/1188795188.db2.gz	JROZNCRBCCBIGI-SFYZADRCSA-N	0	0	156.229	0.865	10	30		ACEERN
COC[C@@H](C)N(C)[C@H](C)C#N	250984349	1188795204	/nfs/dbraw/zinc/79/52/04/1188795204.db2.gz	JROZNCRBCCBIGI-HTQZYQBOSA-N	0	0	156.229	0.865	10	30		ACEERN
COC(=O)N/C(C)=C\C(C)=O	306176149	1188796418	/nfs/dbraw/zinc/79/64/18/1188796418.db2.gz	NKHADKLPQUPNOF-PLNGDYQASA-N	0	0	157.169	0.835	10	30		ACEERN
O=C(CCc1ccc(=O)[nH]c1)NO	306198398	1188796559	/nfs/dbraw/zinc/79/65/59/1188796559.db2.gz	YNCYJBDNTUQUNQ-UHFFFAOYSA-N	0	0	182.179	0.225	10	30		ACEERN
C=C[C@H](CO)Nc1ccc(C#N)nn1	306241371	1188796919	/nfs/dbraw/zinc/79/69/19/1188796919.db2.gz	SHCRPSMKWDSZDA-SSDOTTSWSA-N	0	0	190.206	0.307	10	30		ACEERN
N#CCNC(=O)[C@H]1C[C@@H]1C(F)F	306347701	1188798147	/nfs/dbraw/zinc/79/81/47/1188798147.db2.gz	DWKSTLSVKWVFTQ-WHFBIAKZSA-N	0	0	174.150	0.527	10	30		ACEERN
C/C=C/C(=O)N(C)CC#N	306453317	1188798363	/nfs/dbraw/zinc/79/83/63/1188798363.db2.gz	XYEGFZXWHMBNGG-ONEGZZNKSA-N	0	0	138.170	0.544	10	30		ACEERN
O=C(Cc1ccc(F)cn1)NO	306451349	1188798614	/nfs/dbraw/zinc/79/86/14/1188798614.db2.gz	AXPSJTFFUVAIEP-UHFFFAOYSA-N	0	0	170.143	0.269	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1cnccn1	306502736	1188798821	/nfs/dbraw/zinc/79/88/21/1188798821.db2.gz	DDKDISDIWWVUHS-LURJTMIESA-N	0	0	177.163	0.545	10	30		ACEERN
C[C@H](C#N)OC(=O)c1cnccn1	306502740	1188798952	/nfs/dbraw/zinc/79/89/52/1188798952.db2.gz	DDKDISDIWWVUHS-ZCFIWIBFSA-N	0	0	177.163	0.545	10	30		ACEERN
CC(=O)NC1(C#N)CCC1	306524331	1188799382	/nfs/dbraw/zinc/79/93/82/1188799382.db2.gz	ADVOAIQUCPZXLB-UHFFFAOYSA-N	0	0	138.170	0.569	10	30		ACEERN
N#CCNc1ccc2nccnc2n1	306524961	1188799389	/nfs/dbraw/zinc/79/93/89/1188799389.db2.gz	OSXZJWNIOQZYKH-UHFFFAOYSA-N	0	0	185.190	0.960	10	30		ACEERN
C[C@H]1CC(=O)NN1CCCC#N	306846765	1188802107	/nfs/dbraw/zinc/80/21/07/1188802107.db2.gz	KGFBWTRMVDXHRG-ZETCQYMHSA-N	0	0	167.212	0.416	10	30		ACEERN
C[C@@H]1CC(=O)NN1CCCC#N	306846763	1188802264	/nfs/dbraw/zinc/80/22/64/1188802264.db2.gz	KGFBWTRMVDXHRG-SSDOTTSWSA-N	0	0	167.212	0.416	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1ccnnc1	306983370	1188803464	/nfs/dbraw/zinc/80/34/64/1188803464.db2.gz	KLLRKDDFPXDUMM-LURJTMIESA-N	0	0	177.163	0.545	10	30		ACEERN
CC[C@@H](CC#N)N1CC(=O)N[C@H](C)C1	306995132	1188803529	/nfs/dbraw/zinc/80/35/29/1188803529.db2.gz	PKCBGJJRLMBVGY-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](CC#N)N1CC(=O)N[C@@H](C)C1	306995134	1188803559	/nfs/dbraw/zinc/80/35/59/1188803559.db2.gz	PKCBGJJRLMBVGY-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC#CCn1nnnc1C	306988786	1188803758	/nfs/dbraw/zinc/80/37/58/1188803758.db2.gz	RKVFIJHFPHILHZ-UHFFFAOYSA-N	0	0	136.158	0.005	10	30		ACEERN
CC[C@H](CC#N)N1CC(=O)N[C@@H](C)C1	306995133	1188803925	/nfs/dbraw/zinc/80/39/25/1188803925.db2.gz	PKCBGJJRLMBVGY-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](CC#N)N1CC(=O)N[C@H](C)C1	306995135	1188803994	/nfs/dbraw/zinc/80/39/94/1188803994.db2.gz	PKCBGJJRLMBVGY-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](C#N)OC(=O)c1ccnnc1	306983372	1188804009	/nfs/dbraw/zinc/80/40/09/1188804009.db2.gz	KLLRKDDFPXDUMM-ZCFIWIBFSA-N	0	0	177.163	0.545	10	30		ACEERN
C#CC(=O)N(C)CC(C)C	307046271	1188804448	/nfs/dbraw/zinc/80/44/48/1188804448.db2.gz	XHDCASCCAFHMFQ-UHFFFAOYSA-N	0	0	139.198	0.734	10	30		ACEERN
Cc1noc(OCC#N)n1	307047672	1188804453	/nfs/dbraw/zinc/80/44/53/1188804453.db2.gz	ATMZWJAOIGPAOA-UHFFFAOYSA-N	0	0	139.114	0.280	10	30		ACEERN
C=C[C@@H](CO)Nc1nccc(C)n1	307032935	1188805041	/nfs/dbraw/zinc/80/50/41/1188805041.db2.gz	LJXLHQCKIBKIJX-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
N#CC1(C(=O)N2C[C@H]3C[C@H]3C2)CC1	307072341	1188805230	/nfs/dbraw/zinc/80/52/30/1188805230.db2.gz	ICCAAMYPDKIMHL-OCAPTIKFSA-N	0	0	176.219	0.768	10	30		ACEERN
N#CC1(C(=O)N2CC=CC2)CC1	307074999	1188805269	/nfs/dbraw/zinc/80/52/69/1188805269.db2.gz	NIRLQTSHNOAJAK-UHFFFAOYSA-N	0	0	162.192	0.689	10	30		ACEERN
N#CCNC(=O)C[C@@H]1CCOC1	307282391	1188806463	/nfs/dbraw/zinc/80/64/63/1188806463.db2.gz	HGJURTQOBAYDDT-ZETCQYMHSA-N	0	0	168.196	0.053	10	30		ACEERN
N#CCNC(=O)C[C@H]1CCOC1	307282390	1188806911	/nfs/dbraw/zinc/80/69/11/1188806911.db2.gz	HGJURTQOBAYDDT-SSDOTTSWSA-N	0	0	168.196	0.053	10	30		ACEERN
CC(C)S(=O)(=O)N1CC(C#N)C1	307523552	1188807731	/nfs/dbraw/zinc/80/77/31/1188807731.db2.gz	QGXPXTCARLMZGL-UHFFFAOYSA-N	0	0	188.252	0.180	10	30		ACEERN
N#CCSCC(=O)N1CCC1	307665313	1188807990	/nfs/dbraw/zinc/80/79/90/1188807990.db2.gz	ALKGQGUCZOBDAS-UHFFFAOYSA-N	0	0	170.237	0.475	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CC	307673102	1188808189	/nfs/dbraw/zinc/80/81/89/1188808189.db2.gz	ZWGATLYPZGKUAC-SSDOTTSWSA-N	0	0	139.198	0.877	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CC	307673103	1188808227	/nfs/dbraw/zinc/80/82/27/1188808227.db2.gz	ZWGATLYPZGKUAC-ZETCQYMHSA-N	0	0	139.198	0.877	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CO)[C@@H]1C	307689461	1188808809	/nfs/dbraw/zinc/80/88/09/1188808809.db2.gz	GRKWKROEDPBPIG-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CCS(=O)(=O)NCC1CC1	307896800	1188809749	/nfs/dbraw/zinc/80/97/49/1188809749.db2.gz	JFNMUONHCLUSCP-UHFFFAOYSA-N	0	0	175.253	0.502	10	30		ACEERN
COC(=O)CCCCC(=O)NO	307949255	1188809802	/nfs/dbraw/zinc/80/98/02/1188809802.db2.gz	BCDXKDDTZJRJDA-UHFFFAOYSA-N	0	0	175.184	0.225	10	30		ACEERN
C=CCNS(=O)(=O)[C@@H](C)CC	307882477	1188810029	/nfs/dbraw/zinc/81/00/29/1188810029.db2.gz	RKMDTMPDQDTUPY-ZETCQYMHSA-N	0	0	177.269	0.890	10	30		ACEERN
C[C@H](CC#N)NCc1ncc[nH]1	307939244	1188810143	/nfs/dbraw/zinc/81/01/43/1188810143.db2.gz	AVWWNYOBGWDPGM-SSDOTTSWSA-N	0	0	164.212	0.801	10	30		ACEERN
C[C@H](O)C(=O)OCCCCC#N	308055523	1188810453	/nfs/dbraw/zinc/81/04/53/1188810453.db2.gz	UJWPLYDGIWLXRF-ZETCQYMHSA-N	0	0	171.196	0.604	10	30		ACEERN
C[C@H](O)C(=O)OCC1(C#N)CC1	308152490	1188810896	/nfs/dbraw/zinc/81/08/96/1188810896.db2.gz	NHSJRRJRRKOBPS-LURJTMIESA-N	0	0	169.180	0.214	10	30		ACEERN
CC(=O)CN(C)C(=O)C(C)(C)C#N	308300235	1188811419	/nfs/dbraw/zinc/81/14/19/1188811419.db2.gz	KCADACVHQIXROQ-UHFFFAOYSA-N	0	0	182.223	0.584	10	30		ACEERN
C=CCC[C@H](O)CN1CC(C)(O)C1	308334698	1188811663	/nfs/dbraw/zinc/81/16/63/1188811663.db2.gz	NFGPJJKEEJRWDO-VIFPVBQESA-N	0	0	185.267	0.380	10	30		ACEERN
C=CCC[C@@H](O)CN1CC(C)(O)C1	308334695	1188811672	/nfs/dbraw/zinc/81/16/72/1188811672.db2.gz	NFGPJJKEEJRWDO-SECBINFHSA-N	0	0	185.267	0.380	10	30		ACEERN
C=C(CO)C(=O)NC(C)(C)COC	308424498	1188811844	/nfs/dbraw/zinc/81/18/44/1188811844.db2.gz	QHVCJGSCOGRXMI-UHFFFAOYSA-N	0	0	187.239	0.076	10	30		ACEERN
C#CCCCCNc1ncnc(N)n1	308614264	1188812724	/nfs/dbraw/zinc/81/27/24/1188812724.db2.gz	ZNMJJYKHGGJKCY-UHFFFAOYSA-N	0	0	191.238	0.669	10	30		ACEERN
CCNC(=O)C(C)(C)NCC#N	313052718	1188813429	/nfs/dbraw/zinc/81/34/29/1188813429.db2.gz	CEJOUAQMYPXKGC-UHFFFAOYSA-N	0	0	169.228	0.014	10	30		ACEERN
COCCN(CC#N)C(C)=O	318928383	1188813970	/nfs/dbraw/zinc/81/39/70/1188813970.db2.gz	OMTSYGPVXJMUHK-UHFFFAOYSA-N	0	0	156.185	0.005	10	30		ACEERN
COCCN(CC#N)C(=O)C1CC1	318869342	1188814018	/nfs/dbraw/zinc/81/40/18/1188814018.db2.gz	DJPLTWJKFBIIGJ-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
CCC(=O)N(CC#N)CCOC	318981760	1188814105	/nfs/dbraw/zinc/81/41/05/1188814105.db2.gz	YVHRFTPGIKKSHE-UHFFFAOYSA-N	0	0	170.212	0.395	10	30		ACEERN
COCCOC(=O)N[C@H](C)C#N	379332686	1188815763	/nfs/dbraw/zinc/81/57/63/1188815763.db2.gz	HVGQPCBOCKGQCU-ZCFIWIBFSA-N	0	0	172.184	0.271	10	30		ACEERN
C=C[C@@H](CO)NC(=S)NC1CC1	379333055	1188815845	/nfs/dbraw/zinc/81/58/45/1188815845.db2.gz	KPTVBHQNYSKQQZ-LURJTMIESA-N	0	0	186.280	0.160	10	30		ACEERN
C=CCSCC(=O)N(C)CC#N	379336595	1188816067	/nfs/dbraw/zinc/81/60/67/1188816067.db2.gz	RFMOTYPUOUWCRI-UHFFFAOYSA-N	0	0	184.264	0.888	10	30		ACEERN
C=CCNC(=S)N[C@@H](C=C)CO	379332487	1188816081	/nfs/dbraw/zinc/81/60/81/1188816081.db2.gz	IHYVGALDKMJZKQ-ZETCQYMHSA-N	0	0	186.280	0.183	10	30		ACEERN
COCCOC(=O)N[C@@H](C)C#N	379332685	1188816264	/nfs/dbraw/zinc/81/62/64/1188816264.db2.gz	HVGQPCBOCKGQCU-LURJTMIESA-N	0	0	172.184	0.271	10	30		ACEERN
C=C[C@H](COC)NC(=O)C(F)F	379332123	1188816315	/nfs/dbraw/zinc/81/63/15/1188816315.db2.gz	GISKRKCLYFLLIQ-RXMQYKEDSA-N	0	0	179.166	0.569	10	30		ACEERN
CCOC(=O)C(=O)N/C(C)=C\C(C)=O	379339918	1188816503	/nfs/dbraw/zinc/81/65/03/1188816503.db2.gz	BSGIMYWHWUEOTH-WAYWQWQTSA-N	0	0	199.206	0.159	10	30		ACEERN
C=C[C@@H](COC)NC(=O)C(F)F	379332132	1188816588	/nfs/dbraw/zinc/81/65/88/1188816588.db2.gz	GISKRKCLYFLLIQ-YFKPBYRVSA-N	0	0	179.166	0.569	10	30		ACEERN
C#CCONC(=O)C1(CCF)CC1	379355752	1188817234	/nfs/dbraw/zinc/81/72/34/1188817234.db2.gz	LZWQUMSNFOMILS-UHFFFAOYSA-N	0	0	185.198	0.807	10	30		ACEERN
COCCOC(=O)N(C)[C@@H](C)C#N	379376615	1188817617	/nfs/dbraw/zinc/81/76/17/1188817617.db2.gz	UGAWMGZNPYCQNA-ZETCQYMHSA-N	0	0	186.211	0.613	10	30		ACEERN
COCCOC(=O)N(C)[C@H](C)C#N	379376614	1188817622	/nfs/dbraw/zinc/81/76/22/1188817622.db2.gz	UGAWMGZNPYCQNA-SSDOTTSWSA-N	0	0	186.211	0.613	10	30		ACEERN
Cc1nnc(CNCCC#N)s1	391921929	1188820967	/nfs/dbraw/zinc/82/09/67/1188820967.db2.gz	XAJQAZNNMXYFPV-UHFFFAOYSA-N	0	0	182.252	0.850	10	30		ACEERN
CC(C)[C@@H](O)CCNC(=O)CC#N	393700075	1188821441	/nfs/dbraw/zinc/82/14/41/1188821441.db2.gz	ANZMDIORUUGVTH-QMMMGPOBSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)[C@H](O)CCNC(=O)CC#N	393700057	1188821848	/nfs/dbraw/zinc/82/18/48/1188821848.db2.gz	ANZMDIORUUGVTH-MRVPVSSYSA-N	0	0	184.239	0.423	10	30		ACEERN
C#CC(C)(C)NC(=O)NCCOC	393721464	1188822458	/nfs/dbraw/zinc/82/24/58/1188822458.db2.gz	CFVPSLPXSRLRBQ-UHFFFAOYSA-N	0	0	184.239	0.344	10	30		ACEERN
C#CC(=O)NC(C)(C)C(=O)OCC	393723872	1188822598	/nfs/dbraw/zinc/82/25/98/1188822598.db2.gz	PSUXCOYFCLCBFX-UHFFFAOYSA-N	0	0	183.207	0.078	10	30		ACEERN
C=CCNC(=O)O[C@H](C)COC	586474995	1188823327	/nfs/dbraw/zinc/82/33/27/1188823327.db2.gz	OSRZJORBQMUULF-SSDOTTSWSA-N	0	0	173.212	0.934	10	30		ACEERN
C=CCNC(=O)O[C@@H](C)COC	586475036	1188823361	/nfs/dbraw/zinc/82/33/61/1188823361.db2.gz	OSRZJORBQMUULF-ZETCQYMHSA-N	0	0	173.212	0.934	10	30		ACEERN
C#CC(=O)N1CC[C@@H]1C	606241998	1188823996	/nfs/dbraw/zinc/82/39/96/1188823996.db2.gz	CYCNPKCKBRHPJR-LURJTMIESA-N	0	0	123.155	0.240	10	30		ACEERN
C=C1CN(C(=O)CC#N)C1	606242393	1188823709	/nfs/dbraw/zinc/82/37/09/1188823709.db2.gz	ATMISEZLCLHGOZ-UHFFFAOYSA-N	0	0	136.154	0.298	10	30		ACEERN
C=C1CN(C(=O)/C=C/C)C1	606244613	1188823728	/nfs/dbraw/zinc/82/37/28/1188823728.db2.gz	DDCPIGVLWBKLLG-ONEGZZNKSA-N	0	0	137.182	0.961	10	30		ACEERN
C[C@@H]1CCN1C(=O)CC#N	606244609	1188823733	/nfs/dbraw/zinc/82/37/33/1188823733.db2.gz	COPWXMRRRQZPDF-ZCFIWIBFSA-N	0	0	138.170	0.521	10	30		ACEERN
N#CNc1ccc(C#N)cn1	606243926	1188823759	/nfs/dbraw/zinc/82/37/59/1188823759.db2.gz	XVXYTXJOCISEJO-UHFFFAOYSA-N	0	0	144.137	0.846	10	30		ACEERN
C#CC(=O)Nc1cccnn1	606244312	1188823782	/nfs/dbraw/zinc/82/37/82/1188823782.db2.gz	WBKGQDMINGPTDK-UHFFFAOYSA-N	0	0	147.137	0.048	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)[C@H]1C	606244991	1188823797	/nfs/dbraw/zinc/82/37/97/1188823797.db2.gz	ZCUQCGBONSBVGT-RNFRBKRXSA-N	0	0	137.182	0.486	10	30		ACEERN
C=C1CN(C(=O)/C=C\C)C1	606244611	1188823843	/nfs/dbraw/zinc/82/38/43/1188823843.db2.gz	DDCPIGVLWBKLLG-ARJAWSKDSA-N	0	0	137.182	0.961	10	30		ACEERN
C#CCO[C@H]1COC[C@@H]1C	606243092	1188823878	/nfs/dbraw/zinc/82/38/78/1188823878.db2.gz	XRRLIPZALYENOS-YUMQZZPRSA-N	0	0	140.182	0.671	10	30		ACEERN
C#CC(=O)N1C[C@H](C)[C@H]1C	606244988	1188823915	/nfs/dbraw/zinc/82/39/15/1188823915.db2.gz	ZCUQCGBONSBVGT-NKWVEPMBSA-N	0	0	137.182	0.486	10	30		ACEERN
C#CCNC(=O)[C@H]1CC12CC2	606246106	1188823925	/nfs/dbraw/zinc/82/39/25/1188823925.db2.gz	BBERWIXKNLAXKN-SSDOTTSWSA-N	0	0	149.193	0.536	10	30		ACEERN
C#CC(=O)N1CC(CC)C1	606244538	1188823929	/nfs/dbraw/zinc/82/39/29/1188823929.db2.gz	BEYZVDWBQSIPFI-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
C=C1CN(C(=O)CC)C1	606242079	1188823949	/nfs/dbraw/zinc/82/39/49/1188823949.db2.gz	BIFRIHQBVRNOHN-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
C#CC(=O)N1C[C@H](C)[C@@H]1C	606244982	1188823953	/nfs/dbraw/zinc/82/39/53/1188823953.db2.gz	ZCUQCGBONSBVGT-BQBZGAKWSA-N	0	0	137.182	0.486	10	30		ACEERN
C[C@H]1CCN1C(=O)CC#N	606244606	1188823986	/nfs/dbraw/zinc/82/39/86/1188823986.db2.gz	COPWXMRRRQZPDF-LURJTMIESA-N	0	0	138.170	0.521	10	30		ACEERN
C#CC(=O)N1CC=CC1	606242131	1188823999	/nfs/dbraw/zinc/82/39/99/1188823999.db2.gz	LTODMLGDAMSLMX-UHFFFAOYSA-N	0	0	121.139	0.018	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC12CC2	606246116	1188824003	/nfs/dbraw/zinc/82/40/03/1188824003.db2.gz	BBERWIXKNLAXKN-ZETCQYMHSA-N	0	0	149.193	0.536	10	30		ACEERN
C=C1CN(C(=O)C2CC2)C1	606244941	1188824035	/nfs/dbraw/zinc/82/40/35/1188824035.db2.gz	XKZHCYSTABUVPR-UHFFFAOYSA-N	0	0	137.182	0.795	10	30		ACEERN
C#CC(=O)Nc1ccnnc1	606244180	1188824125	/nfs/dbraw/zinc/82/41/25/1188824125.db2.gz	KJNCMWFZDXWVHN-UHFFFAOYSA-N	0	0	147.137	0.048	10	30		ACEERN
C#CC(=O)N1CC(=C)C1	606242278	1188824156	/nfs/dbraw/zinc/82/41/56/1188824156.db2.gz	WKRCPEZEZKREFF-UHFFFAOYSA-N	0	0	121.139	0.018	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)[C@@H]1C	606244993	1188824189	/nfs/dbraw/zinc/82/41/89/1188824189.db2.gz	ZCUQCGBONSBVGT-RQJHMYQMSA-N	0	0	137.182	0.486	10	30		ACEERN
C#CC(=O)N1CC[C@H]1C	606241999	1188824194	/nfs/dbraw/zinc/82/41/94/1188824194.db2.gz	CYCNPKCKBRHPJR-ZCFIWIBFSA-N	0	0	123.155	0.240	10	30		ACEERN
COCC#CCn1cc([N+](=O)[O-])cn1	611080369	1188824531	/nfs/dbraw/zinc/82/45/31/1188824531.db2.gz	DHSJKSNUCBGUDS-UHFFFAOYSA-N	0	0	195.178	0.441	10	30		ACEERN
C#CCNS(=O)(=O)C1(C)CC1	696311204	1188824629	/nfs/dbraw/zinc/82/46/29/1188824629.db2.gz	FIMUKTZULVISSV-UHFFFAOYSA-N	0	0	173.237	0.092	10	30		ACEERN
C=CCOC(=O)N1CCOC[C@H]1C#N	701230710	1188824976	/nfs/dbraw/zinc/82/49/76/1188824976.db2.gz	HVDGPVKXDTZKPT-MRVPVSSYSA-N	0	0	196.206	0.533	10	30		ACEERN
C=CCOC(=O)N1CCO[C@@H](C#N)C1	701229085	1188824995	/nfs/dbraw/zinc/82/49/95/1188824995.db2.gz	AANYZHSFSNFMRV-QMMMGPOBSA-N	0	0	196.206	0.533	10	30		ACEERN
C=CCOC(=O)N(C)CC#N	701219320	1188825000	/nfs/dbraw/zinc/82/50/00/1188825000.db2.gz	PFBJVHBJNYHFTM-UHFFFAOYSA-N	0	0	154.169	0.764	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C	701215085	1188825014	/nfs/dbraw/zinc/82/50/14/1188825014.db2.gz	PRXOIKWZRYGEDQ-GHCJXIJMSA-N	0	0	181.235	0.548	10	30		ACEERN
C=CCOC(=O)NC1(C#N)CC1	701232258	1188825019	/nfs/dbraw/zinc/82/50/19/1188825019.db2.gz	VHOFMWMAAYKYIT-UHFFFAOYSA-N	0	0	166.180	0.955	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C	701215097	1188825044	/nfs/dbraw/zinc/82/50/44/1188825044.db2.gz	PRXOIKWZRYGEDQ-VEVYYDQMSA-N	0	0	181.235	0.548	10	30		ACEERN
C=CCOC(=O)N1CCOC[C@@H]1C#N	701230712	1188825048	/nfs/dbraw/zinc/82/50/48/1188825048.db2.gz	HVDGPVKXDTZKPT-QMMMGPOBSA-N	0	0	196.206	0.533	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C	701215089	1188825057	/nfs/dbraw/zinc/82/50/57/1188825057.db2.gz	PRXOIKWZRYGEDQ-ODHVRURNSA-N	0	0	181.235	0.548	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H](C)O[C@H](C)[C@H]1C	701215093	1188825061	/nfs/dbraw/zinc/82/50/61/1188825061.db2.gz	PRXOIKWZRYGEDQ-ODXREFDESA-N	0	0	181.235	0.548	10	30		ACEERN
C=CCOC(=O)N1CCO[C@H](C#N)C1	701229082	1188825074	/nfs/dbraw/zinc/82/50/74/1188825074.db2.gz	AANYZHSFSNFMRV-MRVPVSSYSA-N	0	0	196.206	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1ccoc1	718139654	1188825172	/nfs/dbraw/zinc/82/51/72/1188825172.db2.gz	VHJOANNNIPMLHB-QMMMGPOBSA-N	0	0	179.175	0.004	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1ccoc1	718139652	1188825178	/nfs/dbraw/zinc/82/51/78/1188825178.db2.gz	VHJOANNNIPMLHB-MRVPVSSYSA-N	0	0	179.175	0.004	10	30		ACEERN
COCC#CCOC(=O)C1CC(=O)C1	769802300	1188825658	/nfs/dbraw/zinc/82/56/58/1188825658.db2.gz	FPZJCZODZONJIK-UHFFFAOYSA-N	0	0	196.202	0.159	10	30		ACEERN
CC(=O)N(C)CC(=O)OC(C)(C)C#N	779227371	1188826108	/nfs/dbraw/zinc/82/61/08/1188826108.db2.gz	GVQNHEOCOJGSOD-UHFFFAOYSA-N	0	0	198.222	0.310	10	30		ACEERN
C[C@H]1CN(CC(=O)NCCC#N)[C@@H]1C	815163227	1188826583	/nfs/dbraw/zinc/82/65/83/1188826583.db2.gz	MMFHUCKFTQLMJV-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CO[C@@H](C)[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1128009331	1188828606	/nfs/dbraw/zinc/82/86/06/1188828606.db2.gz	DCYPOBLBKGXOEP-RBXMUDONSA-N	0	0	196.250	0.686	10	30		ACEERN
C[C@@H]1CN(CC(=O)NCCC#N)[C@@H]1C	815163234	1188826699	/nfs/dbraw/zinc/82/66/99/1188826699.db2.gz	MMFHUCKFTQLMJV-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H]1[C@H](C)CN1CC(=O)NCCC#N	815163219	1188826753	/nfs/dbraw/zinc/82/67/53/1188826753.db2.gz	MMFHUCKFTQLMJV-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H]1CN(CC(=O)NCCC#N)[C@H]1C	815163230	1188826778	/nfs/dbraw/zinc/82/67/78/1188826778.db2.gz	MMFHUCKFTQLMJV-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CC(=O)N1C[C@H](O)CC(C)(C)C1	827726916	1188827220	/nfs/dbraw/zinc/82/72/20/1188827220.db2.gz	LXGHTIPQMUSHIT-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CC[N@@H+](C)C[C@@H]1CN(CC)C(=O)O1	846860280	1188827288	/nfs/dbraw/zinc/82/72/88/1188827288.db2.gz	CCNCPBRYTFEXKE-SECBINFHSA-N	0	0	198.266	0.945	10	30		ACEERN
C#C[C@@H]1COCCN1c1cnccn1	853685656	1188827528	/nfs/dbraw/zinc/82/75/28/1188827528.db2.gz	MMNQBHNQGPCBNB-SECBINFHSA-N	0	0	189.218	0.315	10	30		ACEERN
C#C[C@H]1COCCN1c1cnccn1	853685657	1188827547	/nfs/dbraw/zinc/82/75/47/1188827547.db2.gz	MMNQBHNQGPCBNB-VIFPVBQESA-N	0	0	189.218	0.315	10	30		ACEERN
C#CCCOC(=O)N(C)[C@H]1CCOC1	858952885	1188827856	/nfs/dbraw/zinc/82/78/56/1188827856.db2.gz	DPMKXLDDNKDWHK-VIFPVBQESA-N	0	0	197.234	0.867	10	30		ACEERN
C=CCOCC(=O)N(C)C#N	1128166749	1188828488	/nfs/dbraw/zinc/82/84/88/1188828488.db2.gz	FRJRHNZPDLETLV-UHFFFAOYSA-N	0	0	154.169	0.128	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@]1(C)CCCCO1	1128095580	1188828504	/nfs/dbraw/zinc/82/85/04/1188828504.db2.gz	QJDYOAHLUGKVHS-WCBMZHEXSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1128095258	1188828509	/nfs/dbraw/zinc/82/85/09/1188828509.db2.gz	KXVNKEBDIHKMHC-RRKCRQDMSA-N	0	0	163.180	0.174	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@]1(C)CCCCO1	1128095583	1188828515	/nfs/dbraw/zinc/82/85/15/1188828515.db2.gz	QJDYOAHLUGKVHS-WPRPVWTQSA-N	0	0	196.250	0.974	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1128109435	1188828518	/nfs/dbraw/zinc/82/85/18/1188828518.db2.gz	JVHSZBPUYAXOPD-RRKCRQDMSA-N	0	0	197.194	0.070	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cnns1	1128158025	1188828548	/nfs/dbraw/zinc/82/85/48/1188828548.db2.gz	ZACKTTCPINXYGS-RFZPGFLSSA-N	0	0	194.219	0.636	10	30		ACEERN
C[C@@H](C#N)NC(=O)CSC(F)F	1128094816	1188828572	/nfs/dbraw/zinc/82/85/72/1188828572.db2.gz	DUCGZHITRMCOMB-BYPYZUCNSA-N	0	0	194.206	0.970	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ncccc1F	1128095769	1188828587	/nfs/dbraw/zinc/82/85/87/1188828587.db2.gz	SQJAEFSEMPNPOL-LURJTMIESA-N	0	0	193.181	0.863	10	30		ACEERN
C#Cc1cncc(C(=O)N(C)C#N)c1	1128168091	1188828616	/nfs/dbraw/zinc/82/86/16/1188828616.db2.gz	YXTHAZZDACFLLI-UHFFFAOYSA-N	0	0	185.186	0.616	10	30		ACEERN
CC#CC(=O)NCCc1cn(C)cn1	1179754355	1188830549	/nfs/dbraw/zinc/83/05/49/1188830549.db2.gz	BWKIKDXGMLMDPV-UHFFFAOYSA-N	0	0	191.234	0.102	10	30		ACEERN
C=CCN(CCC#N)Cc1cn[nH]n1	1170569995	1188830413	/nfs/dbraw/zinc/83/04/13/1188830413.db2.gz	AJYVNJZSVBOTCP-UHFFFAOYSA-N	0	0	191.238	0.706	10	30		ACEERN
CCN(CC)C(=O)C#CCOC	1187121716	1188830791	/nfs/dbraw/zinc/83/07/91/1188830791.db2.gz	GZCKGHVSBDMOJM-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
COCC#CC(=O)Nc1cnoc1	1187122337	1188830943	/nfs/dbraw/zinc/83/09/43/1188830943.db2.gz	PJLDIMOVZNZKPK-UHFFFAOYSA-N	0	0	180.163	0.263	10	30		ACEERN
C=C(CC(C)C)C(=O)NCC#CCO	1263820387	1188834594	/nfs/dbraw/zinc/83/45/94/1188834594.db2.gz	WNGYUOGTAGLXTH-UHFFFAOYSA-N	0	0	195.262	0.701	10	30		ACEERN
C=C(CC)C(=O)N[C@@H]1[C@H]2COC[C@H]21	1263816084	1188834812	/nfs/dbraw/zinc/83/48/12/1188834812.db2.gz	SATKKEKTZHECLM-BRPSZJMVSA-N	0	0	181.235	0.714	10	30		ACEERN
Cn1cc(OC(=O)[C@@H]2C[C@@H]2C#N)cn1	1269721614	1188834989	/nfs/dbraw/zinc/83/49/89/1188834989.db2.gz	MKGUTCIEOLUMDJ-HTRCEHHLSA-N	0	0	191.190	0.485	10	30		ACEERN
Cc1cc(N(C)CCO)ncc1C#N	1306916121	1188835152	/nfs/dbraw/zinc/83/51/52/1188835152.db2.gz	YFQZYKAHMWTYOV-UHFFFAOYSA-N	0	0	191.234	0.690	10	30		ACEERN
C#CC(=O)NCC1(C#N)CCOCC1	1306908058	1188835217	/nfs/dbraw/zinc/83/52/17/1188835217.db2.gz	IUTUCCGCCBRDCA-UHFFFAOYSA-N	0	0	192.218	0.056	10	30		ACEERN
C#CCNc1nc(N)nc(Cl)c1N	1306913080	1188835231	/nfs/dbraw/zinc/83/52/31/1188835231.db2.gz	YJIRUZSHVVZMSR-UHFFFAOYSA-N	0	0	197.629	0.340	10	30		ACEERN
COCc1noc(CN(C)CC#N)n1	1323519305	1188835356	/nfs/dbraw/zinc/83/53/56/1188835356.db2.gz	HDQABORDEUANKF-UHFFFAOYSA-N	0	0	196.210	0.171	10	30		ACEERN
COC1(C=NN2CN=NC2=O)CCC1	1323392801	1188835545	/nfs/dbraw/zinc/83/55/45/1188835545.db2.gz	XYIQPLOZNVTVNH-UHFFFAOYSA-N	0	0	196.210	0.387	10	30		ACEERN
C#CCNC(=O)N1CC[C@]12CCOC2	1328101066	1188835764	/nfs/dbraw/zinc/83/57/64/1188835764.db2.gz	LCHLSSNBVFRBSA-SNVBAGLBSA-N	0	0	194.234	0.194	10	30		ACEERN
C#CCNC(=O)N1CC[C@@]12CCOC2	1328101065	1188835845	/nfs/dbraw/zinc/83/58/45/1188835845.db2.gz	LCHLSSNBVFRBSA-JTQLQIEISA-N	0	0	194.234	0.194	10	30		ACEERN
CONC(=O)CC1(C#N)CCOCC1	1328100598	1188835896	/nfs/dbraw/zinc/83/58/96/1188835896.db2.gz	HGBGSCLUKKCBLU-UHFFFAOYSA-N	0	0	198.222	0.374	10	30		ACEERN
CNC(=O)CC1(C#N)CCOCC1	1328100393	1188835917	/nfs/dbraw/zinc/83/59/17/1188835917.db2.gz	DDQRNUXBXCHPLW-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
COCC#CC(=O)N[C@H]1CC[C@H]1C	1334409091	1188836704	/nfs/dbraw/zinc/83/67/04/1188836704.db2.gz	OQOYISVSQKDUBX-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
COCC#CC(=O)N[C@@H]1CC[C@@H]1C	1334409094	1188836857	/nfs/dbraw/zinc/83/68/57/1188836857.db2.gz	OQOYISVSQKDUBX-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
COCC#CC(=O)N[C@H]1CC[C@@H]1C	1334409097	1188836868	/nfs/dbraw/zinc/83/68/68/1188836868.db2.gz	OQOYISVSQKDUBX-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
COCC#CC(=O)N[C@@H]1CC[C@H]1C	1334409099	1188836914	/nfs/dbraw/zinc/83/69/14/1188836914.db2.gz	OQOYISVSQKDUBX-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
Cc1nnc(CCN(C)CC#N)o1	1335517639	1188837302	/nfs/dbraw/zinc/83/73/02/1188837302.db2.gz	ZBQSGJMWFFLVNF-UHFFFAOYSA-N	0	0	180.211	0.376	10	30		ACEERN
N#CC1(C(N)=O)CCSCC1	1335480467	1188837373	/nfs/dbraw/zinc/83/73/73/1188837373.db2.gz	XQZBSPZPQQZQCD-UHFFFAOYSA-N	0	0	170.237	0.509	10	30		ACEERN
C=C(CC)CNC(=O)N[C@@H]1CNOC1	1335540361	1188837434	/nfs/dbraw/zinc/83/74/34/1188837434.db2.gz	YKUHCBWQMMZBQT-MRVPVSSYSA-N	0	0	199.254	0.155	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1CCC(=O)O1	1335564196	1188837656	/nfs/dbraw/zinc/83/76/56/1188837656.db2.gz	UBZZUBLFWZAFSQ-RNFRBKRXSA-N	0	0	196.206	0.110	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCn2nccc21	1335599500	1188838545	/nfs/dbraw/zinc/83/85/45/1188838545.db2.gz	DJWFCBFJGVVINC-MRVPVSSYSA-N	0	0	189.218	0.467	10	30		ACEERN
C#CC(=O)N[C@H]1CCCn2nccc21	1335599501	1188838840	/nfs/dbraw/zinc/83/88/40/1188838840.db2.gz	DJWFCBFJGVVINC-QMMMGPOBSA-N	0	0	189.218	0.467	10	30		ACEERN
C#CCOCCOC(=O)[C@H]1C[C@H]1F	1343608854	1188839669	/nfs/dbraw/zinc/83/96/69/1188839669.db2.gz	CLYKSYNHJIEJON-JGVFFNPUSA-N	0	0	186.182	0.537	10	30		ACEERN
C#CCOCCOC(=O)[C@H]1C[C@@H]1F	1343608857	1188839722	/nfs/dbraw/zinc/83/97/22/1188839722.db2.gz	CLYKSYNHJIEJON-YUMQZZPRSA-N	0	0	186.182	0.537	10	30		ACEERN
C#CCOCCOC(=O)[C@@H]1C[C@H]1F	1343608852	1188839792	/nfs/dbraw/zinc/83/97/92/1188839792.db2.gz	CLYKSYNHJIEJON-HTQZYQBOSA-N	0	0	186.182	0.537	10	30		ACEERN
COCCC(COC)=Nn1cnnc1	1343614356	1188840200	/nfs/dbraw/zinc/84/02/00/1188840200.db2.gz	GPRFOTRIIKLRDH-UHFFFAOYSA-N	0	0	198.226	0.165	10	30		ACEERN
C#CCOCCOC(=O)[C@@H]1C[C@@H]1F	1343608855	1188840298	/nfs/dbraw/zinc/84/02/98/1188840298.db2.gz	CLYKSYNHJIEJON-SFYZADRCSA-N	0	0	186.182	0.537	10	30		ACEERN
CC[C@@H](C#N)OC(=O)c1cncn1C	1343550427	1188840469	/nfs/dbraw/zinc/84/04/69/1188840469.db2.gz	DMXCMSPPXHVBOL-ZETCQYMHSA-N	0	0	193.206	0.879	10	30		ACEERN
CC[C@H](C#N)OC(=O)c1cncn1C	1343550426	1188840482	/nfs/dbraw/zinc/84/04/82/1188840482.db2.gz	DMXCMSPPXHVBOL-SSDOTTSWSA-N	0	0	193.206	0.879	10	30		ACEERN
Cc1cc(C)c(CC(=O)NO)c(=O)[nH]1	1350669185	1188841056	/nfs/dbraw/zinc/84/10/56/1188841056.db2.gz	YVNURZIGTHDFTG-UHFFFAOYSA-N	0	0	196.206	0.452	10	30		ACEERN
Cc1cc(C(=O)N(C)C)ncc1C#N	1440988740	1188841705	/nfs/dbraw/zinc/84/17/05/1188841705.db2.gz	JLMMNUVBGUOOHE-UHFFFAOYSA-N	0	0	189.218	0.964	10	30		ACEERN
C=CCn1nnc(-c2cscn2)n1	1459275726	1188841840	/nfs/dbraw/zinc/84/18/40/1188841840.db2.gz	UBPAVFSWDWLKLA-UHFFFAOYSA-N	0	0	193.235	0.983	10	30		ACEERN
CCn1nnc(C)c1CN(C)CC#N	1459425335	1188841860	/nfs/dbraw/zinc/84/18/60/1188841860.db2.gz	LOKMUUCBMPFBDT-UHFFFAOYSA-N	0	0	193.254	0.562	10	30		ACEERN
N#CCN(C[C@H](O)C1CC1)C1CC1	1459393603	1188842305	/nfs/dbraw/zinc/84/23/05/1188842305.db2.gz	CUOOYSXWGJBSQT-JTQLQIEISA-N	0	0	180.251	0.745	10	30		ACEERN
N#CCN(CC1=NOCC1)C1CC1	1459394598	1188842572	/nfs/dbraw/zinc/84/25/72/1188842572.db2.gz	DWSYVYWDBDJWDI-UHFFFAOYSA-N	0	0	179.223	0.751	10	30		ACEERN
CCC#C[C@H](C)N(CC)CC(=O)NC	1459353995	1188842772	/nfs/dbraw/zinc/84/27/72/1188842772.db2.gz	SZIZFOMVPKFJKF-JTQLQIEISA-N	0	0	196.294	0.856	10	30		ACEERN
C#CCCSc1ncnc(N)n1	1459299239	1188842834	/nfs/dbraw/zinc/84/28/34/1188842834.db2.gz	DEGCDJKJINNOFZ-UHFFFAOYSA-N	0	0	180.236	0.569	10	30		ACEERN
N#CCN(C[C@@H](O)C1CC1)C1CC1	1459393629	1188842973	/nfs/dbraw/zinc/84/29/73/1188842973.db2.gz	CUOOYSXWGJBSQT-SNVBAGLBSA-N	0	0	180.251	0.745	10	30		ACEERN
CCC#C[C@@H](C)N(CC)CC(=O)NC	1459353996	1188843012	/nfs/dbraw/zinc/84/30/12/1188843012.db2.gz	SZIZFOMVPKFJKF-SNVBAGLBSA-N	0	0	196.294	0.856	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1459682748	1188843081	/nfs/dbraw/zinc/84/30/81/1188843081.db2.gz	RKTJVHLQWWMBBJ-DJLDLDEBSA-N	0	0	176.219	0.626	10	30		ACEERN
CC(=O)CN(C)CC#N	1459427995	1188843201	/nfs/dbraw/zinc/84/32/01/1188843201.db2.gz	TXHHSDPWFOPQTE-UHFFFAOYSA-N	0	0	126.159	0.031	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H]1C[C@@H]1C#N	1459682812	1188843218	/nfs/dbraw/zinc/84/32/18/1188843218.db2.gz	RKTJVHLQWWMBBJ-IWSPIJDZSA-N	0	0	176.219	0.626	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1459316482	1188843221	/nfs/dbraw/zinc/84/32/21/1188843221.db2.gz	UIMCCWBEWVASGP-IWSPIJDZSA-N	0	0	191.234	0.810	10	30		ACEERN
CC[C@@H](CN1CC(O)(CC#N)C1)OC	1473414771	1188844161	/nfs/dbraw/zinc/84/41/61/1188844161.db2.gz	VZXPRQKTYSPIPE-VIFPVBQESA-N	0	0	198.266	0.372	10	30		ACEERN
C#CCN(CC#CC)CC1=NOCC1	1473191400	1188844418	/nfs/dbraw/zinc/84/44/18/1188844418.db2.gz	ZORWTSCBOFFBCE-UHFFFAOYSA-N	0	0	190.246	0.721	10	30		ACEERN
N#CCC1(O)CN(C2CCCC2)C1	1473414970	1188844531	/nfs/dbraw/zinc/84/45/31/1188844531.db2.gz	WOYSJGVXHGMHAL-UHFFFAOYSA-N	0	0	180.251	0.889	10	30		ACEERN
CC[C@H](CN1CC(O)(CC#N)C1)OC	1473414770	1188844702	/nfs/dbraw/zinc/84/47/02/1188844702.db2.gz	VZXPRQKTYSPIPE-SECBINFHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(C)OCCN1CC(O)(CC#N)C1	1473413695	1188844967	/nfs/dbraw/zinc/84/49/67/1188844967.db2.gz	FSZGJEGJYVEGRV-UHFFFAOYSA-N	0	0	198.266	0.372	10	30		ACEERN
COCC[C@@H](C)N1CC(O)(CC#N)C1	1473413502	1188844989	/nfs/dbraw/zinc/84/49/89/1188844989.db2.gz	ASEJAAMOOGZZOR-SECBINFHSA-N	0	0	198.266	0.372	10	30		ACEERN
N#CCC1(O)CN(CCCCCO)C1	1473414617	1188845126	/nfs/dbraw/zinc/84/51/26/1188845126.db2.gz	RGXZTDTUEFLZHB-UHFFFAOYSA-N	0	0	198.266	0.109	10	30		ACEERN
COCC[C@H](C)N1CC(O)(CC#N)C1	1473413503	1188845208	/nfs/dbraw/zinc/84/52/08/1188845208.db2.gz	ASEJAAMOOGZZOR-VIFPVBQESA-N	0	0	198.266	0.372	10	30		ACEERN
CC1CN(c2cnc(C#N)c(C#N)n2)C1	1559161763	1188845698	/nfs/dbraw/zinc/84/56/98/1188845698.db2.gz	LJRWCQISBFYSTR-UHFFFAOYSA-N	0	0	199.217	0.676	10	30		ACEERN
C#C[C@@H](C)Nc1ncc(C=O)cn1	1559172531	1188845726	/nfs/dbraw/zinc/84/57/26/1188845726.db2.gz	HOFVUIVBGDZUTR-SSDOTTSWSA-N	0	0	175.191	0.723	10	30		ACEERN
C#C[C@@H](C)Nc1cnc(C#N)c(C#N)n1	1559172727	1188845764	/nfs/dbraw/zinc/84/57/64/1188845764.db2.gz	NTPPNFYNSDOBFL-SSDOTTSWSA-N	0	0	197.201	0.654	10	30		ACEERN
C#C[C@H](C)Nc1ncc(C=O)cn1	1559172532	1188845751	/nfs/dbraw/zinc/84/57/51/1188845751.db2.gz	HOFVUIVBGDZUTR-ZETCQYMHSA-N	0	0	175.191	0.723	10	30		ACEERN
C#CCCNC(=O)C#CC1CC1	1565728438	1188845857	/nfs/dbraw/zinc/84/58/57/1188845857.db2.gz	QTRNXJBSQRDLMN-UHFFFAOYSA-N	0	0	161.204	0.539	10	30		ACEERN
N#CC1(NC(=O)C#CC2CC2)CC1	1565743038	1188845864	/nfs/dbraw/zinc/84/58/64/1188845864.db2.gz	LWQQEGALGWXAQV-UHFFFAOYSA-N	0	0	174.203	0.572	10	30		ACEERN
C=CCNC(=O)c1cc(F)c[nH]c1=O	1587111346	1188846710	/nfs/dbraw/zinc/84/67/10/1188846710.db2.gz	KHSRIANPVVYKAC-UHFFFAOYSA-N	0	0	196.181	0.842	10	30		ACEERN
CN(C(=O)[C@@H]1C[C@@H]1C#N)c1cn[nH]c1	1587283252	1188846762	/nfs/dbraw/zinc/84/67/62/1188846762.db2.gz	UKPCDQWRUXLAHH-HTRCEHHLSA-N	0	0	190.206	0.532	10	30		ACEERN
C=CCNC(=O)/C=C\c1cn(C)cn1	1587111224	1188846860	/nfs/dbraw/zinc/84/68/60/1188846860.db2.gz	GIRZKSMRKICUQP-PLNGDYQASA-N	0	0	191.234	0.736	10	30		ACEERN
CCN(C(=O)[C@@H]1C[C@@H]1C#N)[C@H](C)C#N	1587000287	1188846861	/nfs/dbraw/zinc/84/68/61/1188846861.db2.gz	BCFBZFFEPPBTGJ-IWSPIJDZSA-N	0	0	191.234	0.907	10	30		ACEERN
C#CCNC(=O)c1ccc(F)c(O)c1	1586892636	1188846867	/nfs/dbraw/zinc/84/68/67/1188846867.db2.gz	PYHLEUOGMPYIAE-UHFFFAOYSA-N	0	0	193.177	0.894	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)Nc1cnsn1	1586900128	1188846796	/nfs/dbraw/zinc/84/67/96/1188846796.db2.gz	MYDCWXNIQRHTBG-RFZPGFLSSA-N	0	0	194.219	0.636	10	30		ACEERN
C#CCNC(=O)c1nccnc1C	1586892702	1188846892	/nfs/dbraw/zinc/84/68/92/1188846892.db2.gz	SFJQSEZFHDRTQE-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
CCN(C(=O)[C@@H]1C[C@@H]1C#N)[C@@H](C)C#N	1587000286	1188846910	/nfs/dbraw/zinc/84/69/10/1188846910.db2.gz	BCFBZFFEPPBTGJ-DJLDLDEBSA-N	0	0	191.234	0.907	10	30		ACEERN
C=CCNC(=O)c1nccnc1C	1587111017	1188846965	/nfs/dbraw/zinc/84/69/65/1188846965.db2.gz	AZTPLSDJGJYHPN-UHFFFAOYSA-N	0	0	177.207	0.701	10	30		ACEERN
C=CCNC(=O)/C=C/c1cn(C)cn1	1587111225	1188847035	/nfs/dbraw/zinc/84/70/35/1188847035.db2.gz	GIRZKSMRKICUQP-SNAWJCMRSA-N	0	0	191.234	0.736	10	30		ACEERN
O=C(C#CC1CC1)NC1CC1	1587033466	1188847092	/nfs/dbraw/zinc/84/70/92/1188847092.db2.gz	RTEAKDCFHMXMGE-UHFFFAOYSA-N	0	0	149.193	0.678	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cccnc1C	1586938293	1188847143	/nfs/dbraw/zinc/84/71/43/1188847143.db2.gz	IBGHPBBYDKALEM-SECBINFHSA-N	0	0	192.218	0.875	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cccnc1C	1586938294	1188847162	/nfs/dbraw/zinc/84/71/62/1188847162.db2.gz	IBGHPBBYDKALEM-VIFPVBQESA-N	0	0	192.218	0.875	10	30		ACEERN
CC(C)(C)C#CC(=O)NCCO	1586981575	1188847181	/nfs/dbraw/zinc/84/71/81/1188847181.db2.gz	YRRGKQHDYLDMGJ-UHFFFAOYSA-N	0	0	169.224	0.144	10	30		ACEERN
CN(CC(C)(C)O)C(=O)[C@@H]1C[C@@H]1C#N	1587409520	1188847252	/nfs/dbraw/zinc/84/72/52/1188847252.db2.gz	ZSIBVLFNRNMDQY-HTQZYQBOSA-N	0	0	196.250	0.375	10	30		ACEERN
C=C(CO)C(=O)NCC(C)(C)OC	1586817093	1188847287	/nfs/dbraw/zinc/84/72/87/1188847287.db2.gz	RGFAASOIRMWUOP-UHFFFAOYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=C(CO)C(=O)NC1CC(C)C1	1587630307	1188847302	/nfs/dbraw/zinc/84/73/02/1188847302.db2.gz	YXHNGLLLLTZHHK-UHFFFAOYSA-N	0	0	169.224	0.450	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1ccncc1	1587513423	1188847323	/nfs/dbraw/zinc/84/73/23/1188847323.db2.gz	WIAXIGMVGTYALB-SNVBAGLBSA-N	0	0	192.218	0.379	10	30		ACEERN
C=CCNC(=O)COc1ccsn1	1587111510	1188847333	/nfs/dbraw/zinc/84/73/33/1188847333.db2.gz	SLASLNQMJTYERU-UHFFFAOYSA-N	0	0	198.247	0.824	10	30		ACEERN
CCON(CC)C(=O)[C@@H]1C[C@@H]1C#N	1587597879	1188847346	/nfs/dbraw/zinc/84/73/46/1188847346.db2.gz	OIYSPMRWGMTTLP-HTQZYQBOSA-N	0	0	182.223	0.946	10	30		ACEERN
O=C(C#CC1CC1)NCC(F)F	1586910108	1188847469	/nfs/dbraw/zinc/84/74/69/1188847469.db2.gz	AUMOVIXAOQEXEX-UHFFFAOYSA-N	0	0	173.162	0.781	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1ccncc1	1587513422	1188847522	/nfs/dbraw/zinc/84/75/22/1188847522.db2.gz	WIAXIGMVGTYALB-JTQLQIEISA-N	0	0	192.218	0.379	10	30		ACEERN
C#CC(=O)NN1C[C@@H]2CCC[C@H]2C1	1611706107	1188848021	/nfs/dbraw/zinc/84/80/21/1188848021.db2.gz	KMTGBTZYHCLUBC-IUCAKERBSA-N	0	0	178.235	0.383	10	30		ACEERN
C#CC(=O)NN1C[C@H]2CCC[C@H]2C1	1611706106	1188848033	/nfs/dbraw/zinc/84/80/33/1188848033.db2.gz	KMTGBTZYHCLUBC-DTORHVGOSA-N	0	0	178.235	0.383	10	30		ACEERN
C#CC(=O)NCc1nc(C#N)cs1	1611671286	1188848061	/nfs/dbraw/zinc/84/80/61/1188848061.db2.gz	QPXPMNCTKRYZCK-UHFFFAOYSA-N	0	0	191.215	0.264	10	30		ACEERN
C=C(CC)C(=O)NOC	1629513532	1188848257	/nfs/dbraw/zinc/84/82/57/1188848257.db2.gz	WOWSFVBSKSQKIR-UHFFFAOYSA-N	0	0	129.159	0.630	10	30		ACEERN
COC(=O)CN(C)C(=O)C#CC1CC1	1629513027	1188848364	/nfs/dbraw/zinc/84/83/64/1188848364.db2.gz	BEOPNNKHFJJPJR-UHFFFAOYSA-N	0	0	195.218	0.031	10	30		ACEERN
CONC(=O)c1ccc(C#N)n1C	1629513069	1188848399	/nfs/dbraw/zinc/84/83/99/1188848399.db2.gz	CPKUYJJANDHDSR-UHFFFAOYSA-N	0	0	179.179	0.188	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N(C)C	1629472426	1188848413	/nfs/dbraw/zinc/84/84/13/1188848413.db2.gz	HFJQEDXJDSIZDO-SFYZADRCSA-N	0	0	169.224	0.666	10	30		ACEERN
CSCC(=O)N[C@H](C#N)C1CC1	70650674	697625838	/nfs/dbraw/zinc/62/58/38/697625838.db2.gz	DWOYQJDAKJINGX-SSDOTTSWSA-N	0	0	184.264	0.768	10	30		ACEERN
C=CC[C@@H](NC)C(=O)OC	34353539	697619909	/nfs/dbraw/zinc/61/99/09/697619909.db2.gz	BXMZAZUGUHOBBT-ZCFIWIBFSA-N	0	0	143.186	0.324	10	30		ACEERN
CO[C@H](C(=O)NO)c1ccccc1	48090746	697620765	/nfs/dbraw/zinc/62/07/65/697620765.db2.gz	PKKLFZGKFDMZJP-QMMMGPOBSA-N	0	0	181.191	0.880	10	30		ACEERN
C#CCCN1C(=O)C[C@H](C)C1=O	70073165	697625007	/nfs/dbraw/zinc/62/50/07/697625007.db2.gz	GIBYPDHJXQYUOH-ZETCQYMHSA-N	0	0	165.192	0.405	10	30		ACEERN
CSCC(=O)N[C@@H](C#N)C1CC1	70650673	697625803	/nfs/dbraw/zinc/62/58/03/697625803.db2.gz	DWOYQJDAKJINGX-ZETCQYMHSA-N	0	0	184.264	0.768	10	30		ACEERN
C#CCCNS(=O)(=O)CC(C)C	70651211	697625817	/nfs/dbraw/zinc/62/58/17/697625817.db2.gz	YGGFCFFPCXDANH-UHFFFAOYSA-N	0	0	189.280	0.585	10	30		ACEERN
C#CCCNC(=O)c1csnn1	78637721	697626228	/nfs/dbraw/zinc/62/62/28/697626228.db2.gz	DMOWMVUTHLDOIO-UHFFFAOYSA-N	0	0	181.220	0.291	10	30		ACEERN
C#CCCNC(=O)N(C)C	78637718	697626632	/nfs/dbraw/zinc/62/66/32/697626632.db2.gz	CNYQJWNFQSJMKF-UHFFFAOYSA-N	0	0	140.186	0.281	10	30		ACEERN
C#CCN1C[C@@H]2CC[C@H](C1)O2	85541091	697629058	/nfs/dbraw/zinc/62/90/58/697629058.db2.gz	ALASCBQNAVLOKV-DTORHVGOSA-N	0	0	151.209	0.483	10	30		ACEERN
C#CCN(CC)C(=O)c1ccnn1C	111075651	697635677	/nfs/dbraw/zinc/63/56/77/697635677.db2.gz	GQMCOJYBPKSNGS-UHFFFAOYSA-N	0	0	191.234	0.515	10	30		ACEERN
N#Cc1cc(NC2(CO)CC2)ccn1	123676856	697639269	/nfs/dbraw/zinc/63/92/69/697639269.db2.gz	DEPXUVLRUIBWDS-UHFFFAOYSA-N	0	0	189.218	0.890	10	30		ACEERN
C#CCN(C)C(=O)c1cnc(C)cn1	130702538	697641896	/nfs/dbraw/zinc/64/18/96/697641896.db2.gz	AWZZNDBQVUBOJR-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCCCO1	130700726	697642063	/nfs/dbraw/zinc/64/20/63/697642063.db2.gz	BEFVKHQFOKKLJZ-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCCCO1	130700513	697642091	/nfs/dbraw/zinc/64/20/91/697642091.db2.gz	BEFVKHQFOKKLJZ-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCNC(=O)COC(C)C	156116694	697655716	/nfs/dbraw/zinc/65/57/16/697655716.db2.gz	ICCVSSFCDATTFS-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCCNC(=O)COC(C)C	157563408	697657903	/nfs/dbraw/zinc/65/79/03/697657903.db2.gz	GLZKKWFPGRJXNZ-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN(CC)C(=O)c1ccnnc1	158846394	697659140	/nfs/dbraw/zinc/65/91/40/697659140.db2.gz	NRUHKKUXTQHZBH-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
COC(=O)N[C@H]1CCN(CCC#N)C1	160251690	697660021	/nfs/dbraw/zinc/66/00/21/697660021.db2.gz	JRZQTKAGSOTFKO-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C#CCC[N@H+]1CC[C@H](NC(=O)OC)C1	160342426	697660159	/nfs/dbraw/zinc/66/01/59/697660159.db2.gz	HITQMMPIVNKUIL-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
CO[C@@H](C)C(=O)N[C@H](C#N)C1CC1	160614273	697661069	/nfs/dbraw/zinc/66/10/69/697661069.db2.gz	LHWZUEJBXQXPJL-POYBYMJQSA-N	0	0	182.223	0.440	10	30		ACEERN
CO[C@H](C)C(=O)NCCC#N	160561990	697661101	/nfs/dbraw/zinc/66/11/01/697661101.db2.gz	AZORNUSIGAYDPV-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CO[C@@H](C)C(=O)NCCC#N	160561849	697661106	/nfs/dbraw/zinc/66/11/06/697661106.db2.gz	AZORNUSIGAYDPV-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)OC	160623808	697661115	/nfs/dbraw/zinc/66/11/15/697661115.db2.gz	OVZRHIFLZBWWKU-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
CO[C@H](C)C(=O)N[C@H](C#N)C1CC1	160614403	697661127	/nfs/dbraw/zinc/66/11/27/697661127.db2.gz	LHWZUEJBXQXPJL-HTRCEHHLSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CCCNC(=O)[C@H](C)OC	160623675	697661134	/nfs/dbraw/zinc/66/11/34/697661134.db2.gz	OVZRHIFLZBWWKU-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
CO[C@H](C)C(=O)N[C@@H](C#N)C1CC1	160614126	697661140	/nfs/dbraw/zinc/66/11/40/697661140.db2.gz	LHWZUEJBXQXPJL-SVRRBLITSA-N	0	0	182.223	0.440	10	30		ACEERN
CO[C@@H](C)C(=O)N[C@@H](C#N)C1CC1	160614005	697661143	/nfs/dbraw/zinc/66/11/43/697661143.db2.gz	LHWZUEJBXQXPJL-XPUUQOCRSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CCCCn1cnccc1=O	161043580	697663191	/nfs/dbraw/zinc/66/31/91/697663191.db2.gz	DEDXRJKMGFTPSO-UHFFFAOYSA-N	0	0	162.192	0.657	10	30		ACEERN
C#CCOC(=O)CCCC#N	166383944	697672014	/nfs/dbraw/zinc/67/20/14/697672014.db2.gz	BNAQUPDFDRACRB-UHFFFAOYSA-N	0	0	151.165	0.857	10	30		ACEERN
C#C[C@H]1CCCN(S(C)(=O)=O)C1	166854011	697673994	/nfs/dbraw/zinc/67/39/94/697673994.db2.gz	QENOFJBJUDPYLI-QMMMGPOBSA-N	0	0	187.264	0.291	10	30		ACEERN
C#C[C@@H]1CCCN(S(C)(=O)=O)C1	166854127	697674079	/nfs/dbraw/zinc/67/40/79/697674079.db2.gz	QENOFJBJUDPYLI-MRVPVSSYSA-N	0	0	187.264	0.291	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)CC1CC1	167048447	697675372	/nfs/dbraw/zinc/67/53/72/697675372.db2.gz	OXZCHTUUFCEGNY-SSDOTTSWSA-N	0	0	187.264	0.338	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)CC1CC1	167048349	697675590	/nfs/dbraw/zinc/67/55/90/697675590.db2.gz	OXZCHTUUFCEGNY-ZETCQYMHSA-N	0	0	187.264	0.338	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)CCC	167056319	697675680	/nfs/dbraw/zinc/67/56/80/697675680.db2.gz	HYMCDGBYISPLAU-ZETCQYMHSA-N	0	0	175.253	0.338	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)CCC	167056428	697675729	/nfs/dbraw/zinc/67/57/29/697675729.db2.gz	HYMCDGBYISPLAU-SSDOTTSWSA-N	0	0	175.253	0.338	10	30		ACEERN
C#CC(=O)NCCCCCCO	168407310	697677221	/nfs/dbraw/zinc/67/72/21/697677221.db2.gz	AENCOGPCYGERGG-UHFFFAOYSA-N	0	0	169.224	0.289	10	30		ACEERN
C#CCCN[C@@H](CC)C(=O)OC	168360683	697677232	/nfs/dbraw/zinc/67/72/32/697677232.db2.gz	ZWPYPYGQUYMUOQ-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCN[C@H](CC)C(=O)OC	168360786	697677471	/nfs/dbraw/zinc/67/74/71/697677471.db2.gz	ZWPYPYGQUYMUOQ-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN(CC#C)C(=O)OC	196335977	697679859	/nfs/dbraw/zinc/67/98/59/697679859.db2.gz	YUIJOVMOTITCPP-UHFFFAOYSA-N	0	0	151.165	0.321	10	30		ACEERN
C#C[C@@H]1CCCS(=O)(=O)C1	219168747	697685527	/nfs/dbraw/zinc/68/55/27/697685527.db2.gz	NBBRRAZAQSKLLG-SSDOTTSWSA-N	0	0	158.222	0.444	10	30		ACEERN
C#C[C@H]1CCCS(=O)(=O)C1	219168822	697685657	/nfs/dbraw/zinc/68/56/57/697685657.db2.gz	NBBRRAZAQSKLLG-ZETCQYMHSA-N	0	0	158.222	0.444	10	30		ACEERN
C#CC(=O)N[C@H](C(=O)OC)C(C)(C)C	224316257	697688269	/nfs/dbraw/zinc/68/82/69/697688269.db2.gz	AXCYDFLJKBAMFW-MRVPVSSYSA-N	0	0	197.234	0.324	10	30		ACEERN
C=C(CO)C(=O)N1CCCCC1	224825568	697689354	/nfs/dbraw/zinc/68/93/54/697689354.db2.gz	CKRARQCOJTYIRA-UHFFFAOYSA-N	0	0	169.224	0.547	10	30		ACEERN
C#CCCNC(=O)c1cn(C)nc1C	226638518	697693434	/nfs/dbraw/zinc/69/34/34/697693434.db2.gz	CELKGNBOFPXSEC-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
CN(CC#N)C(=O)C(F)(F)C(F)F	226622242	697693457	/nfs/dbraw/zinc/69/34/57/697693457.db2.gz	CGOXTVNFCDQIKP-UHFFFAOYSA-N	0	0	198.119	0.869	10	30		ACEERN
C#CCCNC(=O)c1ccn(C)n1	226638422	697693537	/nfs/dbraw/zinc/69/35/37/697693537.db2.gz	YYJJXDJBACIJCY-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
C#CCCNC(=O)C(C)(C)OC	226638504	697693619	/nfs/dbraw/zinc/69/36/19/697693619.db2.gz	FVOXUANARSTZBC-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCNC(=O)c1cncs1	226638468	697693694	/nfs/dbraw/zinc/69/36/94/697693694.db2.gz	LQHOXCPJBOCEPF-UHFFFAOYSA-N	0	0	180.232	0.896	10	30		ACEERN
COC1CC(NC(=O)CC#N)C1	229087589	697700379	/nfs/dbraw/zinc/70/03/79/697700379.db2.gz	MBGHHQJRCYGTPN-UHFFFAOYSA-N	0	0	168.196	0.194	10	30		ACEERN
C=C(C)CNC(=O)OCCOC	230612966	697703104	/nfs/dbraw/zinc/70/31/04/697703104.db2.gz	HSIJILWJOWKUDO-UHFFFAOYSA-N	0	0	173.212	0.935	10	30		ACEERN
C#CCCCNS(=O)(=O)CC	230627969	697703110	/nfs/dbraw/zinc/70/31/10/697703110.db2.gz	IBBIXQPDLNBSKB-UHFFFAOYSA-N	0	0	175.253	0.339	10	30		ACEERN
C#CCCCNC(=O)N(C)C	231575706	697703879	/nfs/dbraw/zinc/70/38/79/697703879.db2.gz	AEWVCIYIDYFHNO-UHFFFAOYSA-N	0	0	154.213	0.671	10	30		ACEERN
C=CCOC(=O)c1nnn(C)c1C	231702126	697705204	/nfs/dbraw/zinc/70/52/04/697705204.db2.gz	DMQSSKCDGSCTGV-UHFFFAOYSA-N	0	0	181.195	0.466	10	30		ACEERN
Cc1cnc(CNCCC#N)o1	231652136	697705229	/nfs/dbraw/zinc/70/52/29/697705229.db2.gz	DVSBRPHMOWTXGC-UHFFFAOYSA-N	0	0	165.196	0.986	10	30		ACEERN
CC[C@H]1OCC[C@@H]1C(=O)NCCC#N	234089323	697705778	/nfs/dbraw/zinc/70/57/78/697705778.db2.gz	KWXFIWGJUUGGMC-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@@H]1CC	234089284	697705813	/nfs/dbraw/zinc/70/58/13/697705813.db2.gz	DEVPZOLFXFVHKR-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](CC)N[C@@H](C(=O)OC)C1CC1	234032143	697706107	/nfs/dbraw/zinc/70/61/07/697706107.db2.gz	HYVKHUBIFJLEPY-NXEZZACHSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](CC)N[C@H](C(=O)OC)C1CC1	234025808	697706121	/nfs/dbraw/zinc/70/61/21/697706121.db2.gz	HYVKHUBIFJLEPY-ZJUUUORDSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCCNC(=O)[C@@](C)(CC)OC	233983829	697706205	/nfs/dbraw/zinc/70/62/05/697706205.db2.gz	KIUBOOFWAUJHQL-SNVBAGLBSA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCN(C)C(=O)C(F)(F)C(F)F	234288289	697706596	/nfs/dbraw/zinc/70/65/96/697706596.db2.gz	FHCRSAKWPDJRSS-UHFFFAOYSA-N	0	0	197.131	0.978	10	30		ACEERN
CCn1cc(CNCCC#N)cn1	234223390	697706625	/nfs/dbraw/zinc/70/66/25/697706625.db2.gz	GHYJKJTWZCDTAG-UHFFFAOYSA-N	0	0	178.239	0.906	10	30		ACEERN
CC[C@H]1OCC[C@@H]1C(=O)NO	234094835	697706665	/nfs/dbraw/zinc/70/66/65/697706665.db2.gz	UFWIABGCLLSDOU-NTSWFWBYSA-N	0	0	159.185	0.307	10	30		ACEERN
COC1(CC(=O)NO)CCC1	234592134	697706697	/nfs/dbraw/zinc/70/66/97/697706697.db2.gz	AKPKQGYURNBTOM-UHFFFAOYSA-N	0	0	159.185	0.451	10	30		ACEERN
O=C1C=CS(=O)(=O)[C@H]2[C@H]1[C@H]1C=C[C@H]12	238614381	697708782	/nfs/dbraw/zinc/70/87/82/697708782.db2.gz	FXBSEKBVIHPXNI-JWIUVKOKSA-N	0	0	196.227	0.298	10	30		ACEERN
CCc1cc(C(=O)N[C@H](C)C#N)no1	260103585	697717743	/nfs/dbraw/zinc/71/77/43/697717743.db2.gz	QXPICFSLLTZZEK-ZCFIWIBFSA-N	0	0	193.206	0.879	10	30		ACEERN
C[C@@H]1C(=O)N(CCC#N)C(=O)N1C	261036577	697718384	/nfs/dbraw/zinc/71/83/84/697718384.db2.gz	GXZDISGKPJBJQT-ZCFIWIBFSA-N	0	0	181.195	0.183	10	30		ACEERN
N#CCCN1C(=O)CN(C2CC2)C1=O	261035990	697718524	/nfs/dbraw/zinc/71/85/24/697718524.db2.gz	GUZSRJLHESGSBO-UHFFFAOYSA-N	0	0	193.206	0.327	10	30		ACEERN
C[C@H]1C(=O)N(CCC#N)C(=O)N1C	261036576	697718533	/nfs/dbraw/zinc/71/85/33/697718533.db2.gz	GXZDISGKPJBJQT-LURJTMIESA-N	0	0	181.195	0.183	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)NCC#N	300376757	697719955	/nfs/dbraw/zinc/71/99/55/697719955.db2.gz	JZGBHQCYEHWKHT-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)NO	300388468	697720398	/nfs/dbraw/zinc/72/03/98/697720398.db2.gz	UFWIABGCLLSDOU-RITPCOANSA-N	0	0	159.185	0.307	10	30		ACEERN
C#CCNC(=O)[C@H](C)CSC	300718948	697720482	/nfs/dbraw/zinc/72/04/82/697720482.db2.gz	BBEWUKAQWSEYKB-SSDOTTSWSA-N	0	0	171.265	0.735	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCO[C@H]1CC	300385161	697720495	/nfs/dbraw/zinc/72/04/95/697720495.db2.gz	QKEGWPIOWOAPQT-GUBZILKMSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CCON=C1CCS(=O)CC1	306147569	697721101	/nfs/dbraw/zinc/72/11/01/697721101.db2.gz	ADHZJQQEFVDPJE-UHFFFAOYSA-N	0	0	185.248	0.535	10	30		ACEERN
C#CCOC(=O)C1CCOCC1	306149403	697721726	/nfs/dbraw/zinc/72/17/26/697721726.db2.gz	DWTQBHAVLTUWMY-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
C#CC(=O)N1CCSCC[C@@H]1C	306151103	697721729	/nfs/dbraw/zinc/72/17/29/697721729.db2.gz	BMJJTKZQRGNGFA-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
C#CC(=O)N1CCSCC[C@H]1C	306151100	697721741	/nfs/dbraw/zinc/72/17/41/697721741.db2.gz	BMJJTKZQRGNGFA-MRVPVSSYSA-N	0	0	183.276	0.974	10	30		ACEERN
C=CCCN(C)C(=S)NC	306150086	697721768	/nfs/dbraw/zinc/72/17/68/697721768.db2.gz	AROLQVBTIXYHFK-UHFFFAOYSA-N	0	0	158.270	0.999	10	30		ACEERN
O=C1C=C(NNCC(F)F)NC1	306148632	697721787	/nfs/dbraw/zinc/72/17/87/697721787.db2.gz	CEVQTHPSGOTTIE-UHFFFAOYSA-N	0	0	177.154	0.200	10	30		ACEERN
CC(C)(C#N)C(=O)N1CC=CC1	306149131	697721856	/nfs/dbraw/zinc/72/18/56/697721856.db2.gz	AAXBCVSSAHMJGN-UHFFFAOYSA-N	0	0	164.208	0.935	10	30		ACEERN
C[C@H](C#N)NC(=O)C(=O)C(C)(C)C	306152673	697722299	/nfs/dbraw/zinc/72/22/99/697722299.db2.gz	BGLAPFIHMIOTNX-ZCFIWIBFSA-N	0	0	182.223	0.630	10	30		ACEERN
C#CCN1CCc2c(ncn2C)C1	306195938	697723027	/nfs/dbraw/zinc/72/30/27/697723027.db2.gz	BILVHZADUSXKNJ-UHFFFAOYSA-N	0	0	175.235	0.411	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1CCCO1	306235875	697723470	/nfs/dbraw/zinc/72/34/70/697723470.db2.gz	DTQVPRHCTFRHOG-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@H](CC)NC(=O)C1CC(=O)C1	306274994	697723705	/nfs/dbraw/zinc/72/37/05/697723705.db2.gz	CNYIRUQCLFUQLX-MRVPVSSYSA-N	0	0	179.219	0.494	10	30		ACEERN
C#CCCN1CC[C@@H](C)[S@@](=O)CC1	306277891	697723767	/nfs/dbraw/zinc/72/37/67/697723767.db2.gz	GALCGFYTWJMXRS-MFKMUULPSA-N	0	0	199.319	0.853	10	30		ACEERN
C#CCCN1CC[C@@H](C)[S@](=O)CC1	306277892	697723789	/nfs/dbraw/zinc/72/37/89/697723789.db2.gz	GALCGFYTWJMXRS-ZWNOBZJWSA-N	0	0	199.319	0.853	10	30		ACEERN
C#CCCN1CC[C@H](C)[S@](=O)CC1	306277890	697723819	/nfs/dbraw/zinc/72/38/19/697723819.db2.gz	GALCGFYTWJMXRS-GXFFZTMASA-N	0	0	199.319	0.853	10	30		ACEERN
C#C[C@H](C)NC(=O)Cc1ccon1	306314914	697724563	/nfs/dbraw/zinc/72/45/63/697724563.db2.gz	OYTDMOBKFPFGSO-ZETCQYMHSA-N	0	0	178.191	0.355	10	30		ACEERN
CSCCCC(=O)NO	306325800	697724891	/nfs/dbraw/zinc/72/48/91/697724891.db2.gz	RWHZINOCPKOCJP-UHFFFAOYSA-N	0	0	149.215	0.635	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](C)C#N	306345678	697725257	/nfs/dbraw/zinc/72/52/57/697725257.db2.gz	DYFLPCJADYDVOG-SFYZADRCSA-N	0	0	164.208	0.626	10	30		ACEERN
O=C(COc1ccsc1)NO	306343363	697725348	/nfs/dbraw/zinc/72/53/48/697725348.db2.gz	IBZOIIAAUDOSCL-UHFFFAOYSA-N	0	0	173.193	0.632	10	30		ACEERN
N#CCC(=O)N1CCC[C@@H]2C[C@@H]21	306345681	697725371	/nfs/dbraw/zinc/72/53/71/697725371.db2.gz	DYKTUJDGQUPTGK-SFYZADRCSA-N	0	0	164.208	0.911	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](C)C#N	306345679	697725468	/nfs/dbraw/zinc/72/54/68/697725468.db2.gz	DYFLPCJADYDVOG-YUMQZZPRSA-N	0	0	164.208	0.626	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@H](C)C#N	306345676	697725471	/nfs/dbraw/zinc/72/54/71/697725471.db2.gz	DYFLPCJADYDVOG-HTQZYQBOSA-N	0	0	164.208	0.626	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H](C)C#N	306345677	697725491	/nfs/dbraw/zinc/72/54/91/697725491.db2.gz	DYFLPCJADYDVOG-JGVFFNPUSA-N	0	0	164.208	0.626	10	30		ACEERN
C#C[C@H](C)OC(=O)CC1OCCO1	306361180	697726267	/nfs/dbraw/zinc/72/62/67/697726267.db2.gz	OKTRDLTZAOVWAW-ZETCQYMHSA-N	0	0	184.191	0.314	10	30		ACEERN
CS[C@H](C)CC(=O)NO	306365479	697726476	/nfs/dbraw/zinc/72/64/76/697726476.db2.gz	GEPRJOSCCCAFLT-SCSAIBSYSA-N	0	0	149.215	0.633	10	30		ACEERN
N#Cc1nccnc1N1CCCO1	306448004	697727338	/nfs/dbraw/zinc/72/73/38/697727338.db2.gz	VEOSSZMVRUFZJR-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
N#Cc1nccn1CC(=O)C(F)F	306441430	697727343	/nfs/dbraw/zinc/72/73/43/697727343.db2.gz	SIVSVXZKFMPBOD-UHFFFAOYSA-N	0	0	185.133	0.589	10	30		ACEERN
N#CCNC(=O)/C=C/c1ccco1	306494809	697729345	/nfs/dbraw/zinc/72/93/45/697729345.db2.gz	BGKACFKJFMZLOL-ONEGZZNKSA-N	0	0	176.175	0.933	10	30		ACEERN
C#CC(=O)NCc1csc(CC)n1	306548292	697730110	/nfs/dbraw/zinc/73/01/10/697730110.db2.gz	FOMVUSMFKSHAQJ-UHFFFAOYSA-N	0	0	194.259	0.955	10	30		ACEERN
C#CCOC(=O)[C@]1(C)CCCO1	306635074	697731234	/nfs/dbraw/zinc/73/12/34/697731234.db2.gz	YKQOLOXFLSDRIH-VIFPVBQESA-N	0	0	168.192	0.732	10	30		ACEERN
C=CCONC(=O)N(C)C	306649034	697731278	/nfs/dbraw/zinc/73/12/78/697731278.db2.gz	DRGXKNPSWVPALF-UHFFFAOYSA-N	0	0	144.174	0.375	10	30		ACEERN
C#CC(=O)N1CCCOC(C)(C)C1	306686409	697731666	/nfs/dbraw/zinc/73/16/66/697731666.db2.gz	GDMODFZLXTUOHH-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C=CCONC[C@@H](O)CC	306698756	697731699	/nfs/dbraw/zinc/73/16/99/697731699.db2.gz	DGZBYAWYQYDGRC-ZETCQYMHSA-N	0	0	145.202	0.465	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C2CC2)C1	306685934	697731704	/nfs/dbraw/zinc/73/17/04/697731704.db2.gz	FMQRDBLXBGNMMB-SECBINFHSA-N	0	0	163.220	0.878	10	30		ACEERN
C#CC(=O)N1CC[C@H](C2CC2)C1	306685937	697731726	/nfs/dbraw/zinc/73/17/26/697731726.db2.gz	FMQRDBLXBGNMMB-VIFPVBQESA-N	0	0	163.220	0.878	10	30		ACEERN
C#CC(C)(C)NC(=O)Cn1ccnc1	306703008	697732017	/nfs/dbraw/zinc/73/20/17/697732017.db2.gz	AOKLYUBXTWQUJO-UHFFFAOYSA-N	0	0	191.234	0.411	10	30		ACEERN
C#CCONC(=O)c1occc1C	306703352	697732103	/nfs/dbraw/zinc/73/21/03/697732103.db2.gz	ARESOPUGJOFHCL-UHFFFAOYSA-N	0	0	179.175	0.883	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCCO[C@H]1C	306748547	697732377	/nfs/dbraw/zinc/73/23/77/697732377.db2.gz	FJIZYEPNDDYKJI-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCN1CCO[C@H](C(F)F)C1	306766668	697733374	/nfs/dbraw/zinc/73/33/74/697733374.db2.gz	XAPZSOWDDYFTMS-ZETCQYMHSA-N	0	0	175.178	0.586	10	30		ACEERN
C#CCN1CCO[C@@H](C(F)F)C1	306766666	697733480	/nfs/dbraw/zinc/73/34/80/697733480.db2.gz	XAPZSOWDDYFTMS-SSDOTTSWSA-N	0	0	175.178	0.586	10	30		ACEERN
C#CC(=O)N(C)[C@@H](C)CC#N	306782783	697733999	/nfs/dbraw/zinc/73/39/99/697733999.db2.gz	GDLYPLVZIZHWRL-ZETCQYMHSA-N	0	0	150.181	0.380	10	30		ACEERN
C[C@H](C#N)OC(=O)C1COC1	306779168	697734005	/nfs/dbraw/zinc/73/40/05/697734005.db2.gz	UNSDUMTVGBHCMJ-RXMQYKEDSA-N	0	0	155.153	0.088	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)CC#N	306782782	697734152	/nfs/dbraw/zinc/73/41/52/697734152.db2.gz	GDLYPLVZIZHWRL-SSDOTTSWSA-N	0	0	150.181	0.380	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1CCCOC1	306796221	697734502	/nfs/dbraw/zinc/73/45/02/697734502.db2.gz	JKWYRXRLVCFMOG-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1CCOCC1	306825911	697734565	/nfs/dbraw/zinc/73/45/65/697734565.db2.gz	YPNIZFUMSUSGBE-MRVPVSSYSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H]1CCCOC1	306796223	697734612	/nfs/dbraw/zinc/73/46/12/697734612.db2.gz	JKWYRXRLVCFMOG-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@H](C)NC(=O)NC[C@H]1C[C@H]1C	306925445	697735451	/nfs/dbraw/zinc/73/54/51/697735451.db2.gz	MGYFZPZMAVEPFC-HRDYMLBCSA-N	0	0	180.251	0.963	10	30		ACEERN
C#CCN(C)C(=O)c1nc(C)ns1	306924734	697735453	/nfs/dbraw/zinc/73/54/53/697735453.db2.gz	KLOYPRVFHQUDAA-UHFFFAOYSA-N	0	0	195.247	0.552	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cn[nH]c1	307006789	697736140	/nfs/dbraw/zinc/73/61/40/697736140.db2.gz	FUXACUAXHGWINX-ZETCQYMHSA-N	0	0	177.207	0.503	10	30		ACEERN
C#CCN1CCO[C@H]2CCOC[C@@H]21	306996639	697736168	/nfs/dbraw/zinc/73/61/68/697736168.db2.gz	SXCSEXVVBVFQQU-UWVGGRQHSA-N	0	0	181.235	0.109	10	30		ACEERN
C=CCN1CCN2C(=O)OC[C@@H]2C1	307189007	697738487	/nfs/dbraw/zinc/73/84/87/697738487.db2.gz	CDYTXRGLGBHHIL-QMMMGPOBSA-N	0	0	182.223	0.309	10	30		ACEERN
CCON(C)c1cnc(C#N)cn1	307208548	697738785	/nfs/dbraw/zinc/73/87/85/697738785.db2.gz	OHCQECOCDSLGSO-UHFFFAOYSA-N	0	0	178.195	0.736	10	30		ACEERN
C#C[C@@H](C)NCc1nnc(C)s1	307206440	697738854	/nfs/dbraw/zinc/73/88/54/697738854.db2.gz	IJQNJMWJURUOAY-ZCFIWIBFSA-N	0	0	181.264	0.958	10	30		ACEERN
C#CCCNC(=O)c1cocn1	307263549	697739851	/nfs/dbraw/zinc/73/98/51/697739851.db2.gz	VMBFKQQVTIREIQ-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
C#CCn1cc(C(=O)OC)nc1C	307270755	697739926	/nfs/dbraw/zinc/73/99/26/697739926.db2.gz	HXPYQKQERKRWBO-UHFFFAOYSA-N	0	0	178.191	0.611	10	30		ACEERN
C#CCONC(=O)c1ccc(C)n1C	307264576	697739957	/nfs/dbraw/zinc/73/99/57/697739957.db2.gz	CJXDYXOOUZFAPF-UHFFFAOYSA-N	0	0	192.218	0.628	10	30		ACEERN
CC#CC(=O)Nc1cc(C)nn1C	307281667	697740503	/nfs/dbraw/zinc/74/05/03/697740503.db2.gz	GEGLBZHQNSVRKO-UHFFFAOYSA-N	0	0	177.207	0.690	10	30		ACEERN
C[C@H](CC#N)NNC1=CC(=O)CN1	307318330	697741612	/nfs/dbraw/zinc/74/16/12/697741612.db2.gz	QHGCLOZPJZZNBU-ZCFIWIBFSA-N	0	0	180.211	0.237	10	30		ACEERN
C[C@@H](CC#N)NNC1=CC(=O)CN1	307318329	697741698	/nfs/dbraw/zinc/74/16/98/697741698.db2.gz	QHGCLOZPJZZNBU-LURJTMIESA-N	0	0	180.211	0.237	10	30		ACEERN
C#CCN(CC#CC)C(=O)C#CC	307322869	697742063	/nfs/dbraw/zinc/74/20/63/697742063.db2.gz	HAFUOEFEUMULCM-UHFFFAOYSA-N	0	0	173.215	0.495	10	30		ACEERN
N#CC1(CC(=O)N2CCCO2)CC1	307319774	697742409	/nfs/dbraw/zinc/74/24/09/697742409.db2.gz	TWBFUQPGCWBIRW-UHFFFAOYSA-N	0	0	180.207	0.844	10	30		ACEERN
C=CCONC(=O)C(C)C	307404067	697743801	/nfs/dbraw/zinc/74/38/01/697743801.db2.gz	DVOZBNUIPLFIAG-UHFFFAOYSA-N	0	0	143.186	0.876	10	30		ACEERN
C#CCOC(=O)c1cccc(=O)[nH]1	307387932	697743883	/nfs/dbraw/zinc/74/38/83/697743883.db2.gz	FQWFOLBBXVNGKB-UHFFFAOYSA-N	0	0	177.159	0.577	10	30		ACEERN
C[C@H](O)[C@@H](C)Nc1cc(C#N)cnn1	307492307	697744704	/nfs/dbraw/zinc/74/47/04/697744704.db2.gz	IRMJNNJQXBTLIY-RQJHMYQMSA-N	0	0	192.222	0.529	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC1(C#N)CC1	307506708	697745188	/nfs/dbraw/zinc/74/51/88/697745188.db2.gz	LYCXRPBGEWJVIS-MRVPVSSYSA-N	0	0	176.219	0.818	10	30		ACEERN
C#C[C@H](C)NC(=O)CC1(C#N)CC1	307506709	697745267	/nfs/dbraw/zinc/74/52/67/697745267.db2.gz	LYCXRPBGEWJVIS-QMMMGPOBSA-N	0	0	176.219	0.818	10	30		ACEERN
N#Cc1cncnc1N1CCCO1	307518042	697745621	/nfs/dbraw/zinc/74/56/21/697745621.db2.gz	XVHUFFKUJUTFDE-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
O=C(NO)[C@H]1CCCC12OCCO2	307685209	697749860	/nfs/dbraw/zinc/74/98/60/697749860.db2.gz	XTHGGISECHQEHR-ZCFIWIBFSA-N	0	0	187.195	0.035	10	30		ACEERN
C#CCCOCc1ncc[nH]1	307534011	697746813	/nfs/dbraw/zinc/74/68/13/697746813.db2.gz	ALMMTXHHHVMDTP-UHFFFAOYSA-N	0	0	150.181	0.950	10	30		ACEERN
C#CCCNC(=S)NCCC	307669024	697748609	/nfs/dbraw/zinc/74/86/09/697748609.db2.gz	MFMUYMZALPTLSL-UHFFFAOYSA-N	0	0	170.281	0.884	10	30		ACEERN
C=C[C@@H](C)NC(=O)NOCC	307674930	697748852	/nfs/dbraw/zinc/74/88/52/697748852.db2.gz	CYKPUTRGGVBZLY-ZCFIWIBFSA-N	0	0	158.201	0.812	10	30		ACEERN
O=C(NO)[C@@H]1CCCC12OCCO2	307685208	697749725	/nfs/dbraw/zinc/74/97/25/697749725.db2.gz	XTHGGISECHQEHR-LURJTMIESA-N	0	0	187.195	0.035	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCC[C@@H]1O	307683990	697749912	/nfs/dbraw/zinc/74/99/12/697749912.db2.gz	VGEJJKZDZXMXHE-BDAKNGLRSA-N	0	0	182.219	0.714	10	30		ACEERN
CC(C)[C@@H]1OCC[C@@H]1C(=O)NO	307702224	697750830	/nfs/dbraw/zinc/75/08/30/697750830.db2.gz	TWMYVSMODARSKY-BQBZGAKWSA-N	0	0	173.212	0.553	10	30		ACEERN
C#CCN[C@H](C)c1ncn(C)n1	307716557	697751072	/nfs/dbraw/zinc/75/10/72/697751072.db2.gz	HYIVJVZHRSRQCO-SSDOTTSWSA-N	0	0	164.212	0.099	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)[C@H]1C[C@@H]1C	307715918	697751177	/nfs/dbraw/zinc/75/11/77/697751177.db2.gz	GQYFBGNMTBSVFY-ACZMJKKPSA-N	0	0	180.207	0.097	10	30		ACEERN
N#Cc1cnn(CC2OCCO2)c1	307723390	697751286	/nfs/dbraw/zinc/75/12/86/697751286.db2.gz	UWROOXZAPMMLLV-UHFFFAOYSA-N	0	0	179.179	0.128	10	30		ACEERN
CC#CC(=O)N1CCOC(C)(C)C1	307715022	697751442	/nfs/dbraw/zinc/75/14/42/697751442.db2.gz	FGCWUPBJKHCSCG-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCNC(=O)[C@@H](C)COC	307734791	697751778	/nfs/dbraw/zinc/75/17/78/697751778.db2.gz	WFBJEEGBOQFFSI-ZETCQYMHSA-N	0	0	155.197	0.018	10	30		ACEERN
C#CCON=C[C@H](C)COC	307893436	697752360	/nfs/dbraw/zinc/75/23/60/697752360.db2.gz	GTZCEEOJEQGNTR-QMMMGPOBSA-N	0	0	155.197	0.905	10	30		ACEERN
CCCNN=Cc1ncc[nH]1	307893302	697752526	/nfs/dbraw/zinc/75/25/26/697752526.db2.gz	GOSDNQHCRVIURN-UHFFFAOYSA-N	0	0	152.201	0.743	10	30		ACEERN
C#CCOC(=O)COCCCC	307970381	697753957	/nfs/dbraw/zinc/75/39/57/697753957.db2.gz	GQPACLLHJDQQFR-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
CCC[C@H](C)C=NOCC(N)=O	307964602	697754205	/nfs/dbraw/zinc/75/42/05/697754205.db2.gz	ZULGSJOCRSSGJL-ZETCQYMHSA-N	0	0	172.228	0.910	10	30		ACEERN
COCCONc1cc(O)c[nH]1	307977148	697754270	/nfs/dbraw/zinc/75/42/70/697754270.db2.gz	MEHBYQVLVUOPNQ-UHFFFAOYSA-N	0	0	172.184	0.008	10	30		ACEERN
C#CCOCCC(=O)OCCC	308006205	697754593	/nfs/dbraw/zinc/75/45/93/697754593.db2.gz	GVDYOWCZXHZZHS-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
CN1CCN(N=CC2CC2)CC1	308069473	697755722	/nfs/dbraw/zinc/75/57/22/697755722.db2.gz	ASLGJPSPACEHTI-UHFFFAOYSA-N	0	0	167.256	0.630	10	30		ACEERN
FC1(C=NN2CCOCC2)CC1	308069490	697755737	/nfs/dbraw/zinc/75/57/37/697755737.db2.gz	ATJHUYRDDSGENQ-UHFFFAOYSA-N	0	0	172.203	0.807	10	30		ACEERN
C=CCOCCOC(=O)COC	308074083	697756068	/nfs/dbraw/zinc/75/60/68/697756068.db2.gz	DJZWHGXABHQDAU-UHFFFAOYSA-N	0	0	174.196	0.379	10	30		ACEERN
C#CC(=O)N(CC)C[C@@H](C)OC	308074892	697756204	/nfs/dbraw/zinc/75/62/04/697756204.db2.gz	DSBHGHYCXLWVMD-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
C=CCNN=Cc1nccn1C	308074899	697756209	/nfs/dbraw/zinc/75/62/09/697756209.db2.gz	DTBAIBCFGJYDJX-UHFFFAOYSA-N	0	0	164.212	0.530	10	30		ACEERN
C#CC(=O)N(CC)C[C@H](C)OC	308074893	697756222	/nfs/dbraw/zinc/75/62/22/697756222.db2.gz	DSBHGHYCXLWVMD-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
CO[C@@H](C)CC(=O)N[C@H](C)C#N	308137511	697757578	/nfs/dbraw/zinc/75/75/78/697757578.db2.gz	FFEAWLXZRVZFIN-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
CCON=C1CCCS(=O)(=O)C1	308139028	697757709	/nfs/dbraw/zinc/75/77/09/697757709.db2.gz	GAZHYKIICCSKDN-UHFFFAOYSA-N	0	0	191.252	0.588	10	30		ACEERN
C#CCCOC(=O)C[C@@H](C)OC	308136435	697757750	/nfs/dbraw/zinc/75/77/50/697757750.db2.gz	DREDVGDCNCISBD-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCN(CC)C(=O)NOCC	308139014	697757755	/nfs/dbraw/zinc/75/77/55/697757755.db2.gz	FYWUFPPDMHYHQA-UHFFFAOYSA-N	0	0	170.212	0.603	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H](C)NC(C)=O	308172260	697759163	/nfs/dbraw/zinc/75/91/63/697759163.db2.gz	AIPDYGXTRZJAHF-NKWVEPMBSA-N	0	0	185.223	0.629	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H](C)NC(C)=O	308172262	697759641	/nfs/dbraw/zinc/75/96/41/697759641.db2.gz	AIPDYGXTRZJAHF-RQJHMYQMSA-N	0	0	185.223	0.629	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H](C)NC(C)=O	308172261	697759655	/nfs/dbraw/zinc/75/96/55/697759655.db2.gz	AIPDYGXTRZJAHF-RNFRBKRXSA-N	0	0	185.223	0.629	10	30		ACEERN
CCC[C@@H](C)C=Nn1cn[nH]c1=O	308209648	697760517	/nfs/dbraw/zinc/76/05/17/697760517.db2.gz	FSYCAIAXKTVORR-SSDOTTSWSA-N	0	0	182.227	0.842	10	30		ACEERN
CCC[C@H](C)C=Nn1cn[nH]c1=O	308209649	697760672	/nfs/dbraw/zinc/76/06/72/697760672.db2.gz	FSYCAIAXKTVORR-ZETCQYMHSA-N	0	0	182.227	0.842	10	30		ACEERN
C#CCN(CC#C)Cc1cocn1	308256350	697761605	/nfs/dbraw/zinc/76/16/05/697761605.db2.gz	JRLCDVVCCUVRRL-UHFFFAOYSA-N	0	0	174.203	0.743	10	30		ACEERN
C=CCCOC(=O)[C@@H]1CNC(=O)C1	308256449	697761660	/nfs/dbraw/zinc/76/16/60/697761660.db2.gz	JVEXQAXFURCFHJ-ZETCQYMHSA-N	0	0	183.207	0.242	10	30		ACEERN
C#CCN(CC#C)Cc1ccno1	308265711	697762317	/nfs/dbraw/zinc/76/23/17/697762317.db2.gz	PHYKBCQUYAMBAD-UHFFFAOYSA-N	0	0	174.203	0.743	10	30		ACEERN
C#CCOC(=O)c1c[nH]nc1CC	308266201	697762336	/nfs/dbraw/zinc/76/23/36/697762336.db2.gz	PQEOWLQUINXVNF-UHFFFAOYSA-N	0	0	178.191	0.762	10	30		ACEERN
C[C@H]1C[C@H]1C=NN=c1cc[nH]n1C	308269370	697762835	/nfs/dbraw/zinc/76/28/35/697762835.db2.gz	RIVASDOUBDFVCG-YUMQZZPRSA-N	0	0	178.239	0.896	10	30		ACEERN
C#CCCNC(=O)[C@@H](O)C(C)(C)C	308268407	697762880	/nfs/dbraw/zinc/76/28/80/697762880.db2.gz	QVLHAWVOWHCWHV-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H]1C[C@@H]1C=NN=c1cc[nH]n1C	308269367	697762911	/nfs/dbraw/zinc/76/29/11/697762911.db2.gz	RIVASDOUBDFVCG-HTQZYQBOSA-N	0	0	178.239	0.896	10	30		ACEERN
C[C@H]1C[C@@H]1C=NN=c1cc[nH]n1C	308269368	697762943	/nfs/dbraw/zinc/76/29/43/697762943.db2.gz	RIVASDOUBDFVCG-JGVFFNPUSA-N	0	0	178.239	0.896	10	30		ACEERN
C[C@@H]1C[C@H]1C=NN=c1cc[nH]n1C	308269369	697762952	/nfs/dbraw/zinc/76/29/52/697762952.db2.gz	RIVASDOUBDFVCG-SFYZADRCSA-N	0	0	178.239	0.896	10	30		ACEERN
C=C(C)CCOC(=O)CC(=O)NC	308272714	697763732	/nfs/dbraw/zinc/76/37/32/697763732.db2.gz	SXDMTYWOFYYUAN-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C=CCCC(=O)OCCC(=O)NC	308273626	697763787	/nfs/dbraw/zinc/76/37/87/697763787.db2.gz	UFYNTMACCFOXMM-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C#CCCNC(=O)[C@@H](CC)OCC	308286081	697764808	/nfs/dbraw/zinc/76/48/08/697764808.db2.gz	BYIBABVXWJQSDS-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
CC(C)[C@H](O)CC(=O)NCCC#N	308285867	697764853	/nfs/dbraw/zinc/76/48/53/697764853.db2.gz	YYELGZJFXWTOQB-MRVPVSSYSA-N	0	0	184.239	0.423	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@H]1C[C@H]1C	308285222	697764953	/nfs/dbraw/zinc/76/49/53/697764953.db2.gz	BNCRSNIAEXFITB-CSMHCCOUSA-N	0	0	183.207	0.724	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@@H]1C[C@@H]1C	308285221	697764996	/nfs/dbraw/zinc/76/49/96/697764996.db2.gz	BNCRSNIAEXFITB-BIIVOSGPSA-N	0	0	183.207	0.724	10	30		ACEERN
C=C[C@@H](O)C(=O)OCC(=O)C1CC1	308288352	697765280	/nfs/dbraw/zinc/76/52/80/697765280.db2.gz	BFBWGAAUDZNXBC-SSDOTTSWSA-N	0	0	184.191	0.056	10	30		ACEERN
CC#CCOC(=O)COCCOC	308325336	697766980	/nfs/dbraw/zinc/76/69/80/697766980.db2.gz	DZRGZGZDMNLJLX-UHFFFAOYSA-N	0	0	186.207	0.216	10	30		ACEERN
CON=CC(=O)Nc1ccncc1	308325578	697766984	/nfs/dbraw/zinc/76/69/84/697766984.db2.gz	FBMWMDPNORRRQZ-UHFFFAOYSA-N	0	0	179.179	0.652	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)COC	308327162	697767255	/nfs/dbraw/zinc/76/72/55/697767255.db2.gz	GEPXULAZZUMTMF-MRVPVSSYSA-N	0	0	184.239	0.344	10	30		ACEERN
C#CC(=O)N(C)[C@H](C)C(=O)OCC	308327156	697767378	/nfs/dbraw/zinc/76/73/78/697767378.db2.gz	GEFIEGLTXZMDED-SSDOTTSWSA-N	0	0	183.207	0.030	10	30		ACEERN
CC#CCOC(=O)C[C@H](O)C(C)C	308333964	697768131	/nfs/dbraw/zinc/76/81/31/697768131.db2.gz	MSQXAVAFZLAYON-VIFPVBQESA-N	0	0	184.235	0.960	10	30		ACEERN
C1COCC(=NN[C@H]2CCOC2)C1	308352673	697768366	/nfs/dbraw/zinc/76/83/66/697768366.db2.gz	ZHFGJKFVFSYYQG-VIFPVBQESA-N	0	0	184.239	0.531	10	30		ACEERN
C1COCC(=NN[C@@H]2CCOC2)C1	308352672	697768433	/nfs/dbraw/zinc/76/84/33/697768433.db2.gz	ZHFGJKFVFSYYQG-SECBINFHSA-N	0	0	184.239	0.531	10	30		ACEERN
CON=Cc1cnn2cccnc12	308375121	697768746	/nfs/dbraw/zinc/76/87/46/697768746.db2.gz	RVHUNLWBBTVAQX-UHFFFAOYSA-N	0	0	176.179	0.710	10	30		ACEERN
NC(=NOCCCO)c1ccco1	308375577	697768814	/nfs/dbraw/zinc/76/88/14/697768814.db2.gz	NGHQGFJWAHURLI-UHFFFAOYSA-N	0	0	184.195	0.299	10	30		ACEERN
Cc1ccsc1C=NNCC(N)=O	308382859	697769828	/nfs/dbraw/zinc/76/98/28/697769828.db2.gz	RMRDDUYOZCMBSX-UHFFFAOYSA-N	0	0	197.263	0.465	10	30		ACEERN
CCn1nccc1C(=O)OCC#N	308402156	697769471	/nfs/dbraw/zinc/76/94/71/697769471.db2.gz	HOAIYAGMJYFJQA-UHFFFAOYSA-N	0	0	179.179	0.583	10	30		ACEERN
O=c1[nH]ncn1N=Cc1ccoc1	308388371	697769657	/nfs/dbraw/zinc/76/96/57/697769657.db2.gz	WJMUMKCBXDSGTG-UHFFFAOYSA-N	0	0	178.151	0.047	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H]1COC	308400996	697769742	/nfs/dbraw/zinc/76/97/42/697769742.db2.gz	IMFFUQJFIGELRS-MRVPVSSYSA-N	0	0	182.223	0.050	10	30		ACEERN
C=CCNN=Cc1ccc(O)cn1	308404803	697770152	/nfs/dbraw/zinc/77/01/52/697770152.db2.gz	KXYDUILSJPRCKH-UHFFFAOYSA-N	0	0	177.207	0.897	10	30		ACEERN
C#CCOC(=O)Cc1cccnc1	308412980	697770206	/nfs/dbraw/zinc/77/02/06/697770206.db2.gz	PHHUBZBYQBDLQW-UHFFFAOYSA-N	0	0	175.187	0.801	10	30		ACEERN
C#CCCCS(=O)(=O)NCCC#C	308423311	697770953	/nfs/dbraw/zinc/77/09/53/697770953.db2.gz	USYLPAPHNRXXPX-UHFFFAOYSA-N	0	0	199.275	0.343	10	30		ACEERN
C#CCCNC(=O)Cc1ccco1	308423815	697771033	/nfs/dbraw/zinc/77/10/33/697771033.db2.gz	VJUXYCPFLHFKBQ-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
C#CCN(CC#C)CC#CCOC	308426254	697771403	/nfs/dbraw/zinc/77/14/03/697771403.db2.gz	RISKUQFJRZXHPN-UHFFFAOYSA-N	0	0	175.231	0.205	10	30		ACEERN
C=CCCCC(=O)OCCC(N)=O	308428494	697771620	/nfs/dbraw/zinc/77/16/20/697771620.db2.gz	YIFLRMAJVDHLPA-UHFFFAOYSA-N	0	0	185.223	0.761	10	30		ACEERN
COC(C)(C)CC=NOCC(N)=O	308440755	697771992	/nfs/dbraw/zinc/77/19/92/697771992.db2.gz	YUNIMVLDVGJXEZ-UHFFFAOYSA-N	0	0	188.227	0.289	10	30		ACEERN
C#CCCN(C)Cc1nc(C)no1	308452456	697772683	/nfs/dbraw/zinc/77/26/83/697772683.db2.gz	DYMOZFRUDRCNKJ-UHFFFAOYSA-N	0	0	179.223	0.833	10	30		ACEERN
CN1CCC(=NOC2CCC2)C1=O	308453271	697772752	/nfs/dbraw/zinc/77/27/52/697772752.db2.gz	FEYPNACBIKYBBI-UHFFFAOYSA-N	0	0	182.223	0.774	10	30		ACEERN
C#CC(=O)N[C@H](CO)CCC=C	320597053	697776713	/nfs/dbraw/zinc/77/67/13/697776713.db2.gz	ATJDZNWXSGTCCY-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CCC=C	320597047	697777062	/nfs/dbraw/zinc/77/70/62/697777062.db2.gz	ATJDZNWXSGTCCY-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
CC1(C)CC[C@H](C(=O)NCCC#N)O1	336417821	697782042	/nfs/dbraw/zinc/78/20/42/697782042.db2.gz	FZTLENUNYYHJAX-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
CC1(C)CC[C@@H](C(=O)NCCC#N)O1	336417822	697782056	/nfs/dbraw/zinc/78/20/56/697782056.db2.gz	FZTLENUNYYHJAX-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
COC[C@@H](C#N)OC(=O)[C@@H]1C[C@H]1C	378661321	697782909	/nfs/dbraw/zinc/78/29/09/697782909.db2.gz	BNCRSNIAEXFITB-BWZBUEFSSA-N	0	0	183.207	0.724	10	30		ACEERN
NC(=O)CNN=C1CCC[C@H]2C[C@@H]12	378661696	697782948	/nfs/dbraw/zinc/78/29/48/697782948.db2.gz	AEKZVULRVWAVNB-NKWVEPMBSA-N	0	0	181.239	0.237	10	30		ACEERN
C#CCCOC(=O)[C@H]1OCC[C@H]1C	378660780	697782960	/nfs/dbraw/zinc/78/29/60/697782960.db2.gz	BANOWBBEVYEXBL-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](O)COC(=O)CC1(C#N)CC1	378725084	697784547	/nfs/dbraw/zinc/78/45/47/697784547.db2.gz	AUCIIAWAZZCMIY-SSDOTTSWSA-N	0	0	183.207	0.604	10	30		ACEERN
C[C@H](O)COC(=O)CC1(C#N)CC1	378725087	697784550	/nfs/dbraw/zinc/78/45/50/697784550.db2.gz	AUCIIAWAZZCMIY-ZETCQYMHSA-N	0	0	183.207	0.604	10	30		ACEERN
CC(=NNCC(N)=O)[C@@H]1CC1(C)C	378731746	697785215	/nfs/dbraw/zinc/78/52/15/697785215.db2.gz	DJWVHWLAXVETQO-ZETCQYMHSA-N	0	0	183.255	0.483	10	30		ACEERN
C#CCN(CC#N)CCOCC=C	378865870	697792120	/nfs/dbraw/zinc/79/21/20/697792120.db2.gz	AISNYAHSPWRHLN-UHFFFAOYSA-N	0	0	178.235	0.648	10	30		ACEERN
CC(=NNCC(N)=O)[C@H]1CC1(C)C	378731745	697785569	/nfs/dbraw/zinc/78/55/69/697785569.db2.gz	DJWVHWLAXVETQO-SSDOTTSWSA-N	0	0	183.255	0.483	10	30		ACEERN
C[C@H](C#N)CNN=Cc1cocn1	378751253	697786194	/nfs/dbraw/zinc/78/61/94/697786194.db2.gz	OVJOAISRBRSPPG-SSDOTTSWSA-N	0	0	178.195	0.758	10	30		ACEERN
C[C@@H](C#N)CNN=Cc1cocn1	378751254	697786261	/nfs/dbraw/zinc/78/62/61/697786261.db2.gz	OVJOAISRBRSPPG-ZETCQYMHSA-N	0	0	178.195	0.758	10	30		ACEERN
COCCON=Cc1conc1C	378777852	697786629	/nfs/dbraw/zinc/78/66/29/697786629.db2.gz	GAISNKYAOOVXCF-UHFFFAOYSA-N	0	0	184.195	0.980	10	30		ACEERN
CON(C)C(=O)CC1(C#N)CC1	378772197	697786795	/nfs/dbraw/zinc/78/67/95/697786795.db2.gz	CQOOFHOLJZHBOO-UHFFFAOYSA-N	0	0	168.196	0.700	10	30		ACEERN
C#CCOC(=O)CC1(C#N)CC1	378785756	697787178	/nfs/dbraw/zinc/78/71/78/697787178.db2.gz	JUKHOWVXRYJKIY-UHFFFAOYSA-N	0	0	163.176	0.857	10	30		ACEERN
C#CCN(CC#C)C(=O)C(C)(F)F	378790229	697787243	/nfs/dbraw/zinc/78/72/43/697787243.db2.gz	MCVYFLTZFZGDJA-UHFFFAOYSA-N	0	0	185.173	0.737	10	30		ACEERN
Cc1nocc1C=NN[C@@H](C)CO	378781049	697787341	/nfs/dbraw/zinc/78/73/41/697787341.db2.gz	HNXJJIJDDHAZOU-LURJTMIESA-N	0	0	183.211	0.287	10	30		ACEERN
CCON=C(C)c1cnnn1C	378780952	697787417	/nfs/dbraw/zinc/78/74/17/697787417.db2.gz	HLKMNAWYRXALBE-UHFFFAOYSA-N	0	0	168.200	0.576	10	30		ACEERN
Cc1nocc1C=NN[C@H](C)CO	378781053	697787451	/nfs/dbraw/zinc/78/74/51/697787451.db2.gz	HNXJJIJDDHAZOU-ZCFIWIBFSA-N	0	0	183.211	0.287	10	30		ACEERN
CC(C)[C@@H]1CCC1=NOCC(N)=O	378792239	697788005	/nfs/dbraw/zinc/78/80/05/697788005.db2.gz	NPSXKTQODRPUJV-ZETCQYMHSA-N	0	0	184.239	0.910	10	30		ACEERN
N#CCCNC(=O)[C@H]1C[C@@H]1C(F)F	378796339	697788011	/nfs/dbraw/zinc/78/80/11/697788011.db2.gz	QRMGATLZVQPLSG-WDSKDSINSA-N	0	0	188.177	0.917	10	30		ACEERN
CC(C)[C@H]1CCC1=NOCC(N)=O	378792237	697788015	/nfs/dbraw/zinc/78/80/15/697788015.db2.gz	NPSXKTQODRPUJV-SSDOTTSWSA-N	0	0	184.239	0.910	10	30		ACEERN
C#CCCNC(=O)CC1(C#N)CC1	378799727	697788330	/nfs/dbraw/zinc/78/83/30/697788330.db2.gz	SYXWMCGAHQCOOA-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
CN(C)C(=S)NN=Cc1cocn1	378808442	697788708	/nfs/dbraw/zinc/78/87/08/697788708.db2.gz	ZYHUOLXJVKMLMN-UHFFFAOYSA-N	0	0	198.251	0.445	10	30		ACEERN
CON=Cc1ccnc(C)n1	378847279	697788856	/nfs/dbraw/zinc/78/88/56/697788856.db2.gz	APZSEAOWMOFMGN-UHFFFAOYSA-N	0	0	151.169	0.765	10	30		ACEERN
Cn1ncc(C=NOC2CCC2)n1	378851774	697789369	/nfs/dbraw/zinc/78/93/69/697789369.db2.gz	GFLGEFYVOHORPG-UHFFFAOYSA-N	0	0	180.211	0.718	10	30		ACEERN
CCON=Cc1cnn(C)n1	378851089	697789374	/nfs/dbraw/zinc/78/93/74/697789374.db2.gz	FNSSSJAKPRKASA-UHFFFAOYSA-N	0	0	154.173	0.186	10	30		ACEERN
C#CCON=C(C)c1cc[nH]n1	378851743	697789530	/nfs/dbraw/zinc/78/95/30/697789530.db2.gz	GCWVNXFTLSKVGN-UHFFFAOYSA-N	0	0	163.180	0.784	10	30		ACEERN
CC(=O)COC(=O)CC1(C#N)CC1	378853895	697790166	/nfs/dbraw/zinc/79/01/66/697790166.db2.gz	IHEOUANGUAQNNR-UHFFFAOYSA-N	0	0	181.191	0.812	10	30		ACEERN
C#CCON=Cc1ccnc(C)n1	378859680	697790701	/nfs/dbraw/zinc/79/07/01/697790701.db2.gz	NRZUTSLTEBRSDN-UHFFFAOYSA-N	0	0	175.191	0.769	10	30		ACEERN
CCONC(=O)CC1(C#N)CC1	378855989	697790747	/nfs/dbraw/zinc/79/07/47/697790747.db2.gz	KLACOBQAIVBRPQ-UHFFFAOYSA-N	0	0	168.196	0.748	10	30		ACEERN
CCON=Cc1cncnc1	378857389	697790764	/nfs/dbraw/zinc/79/07/64/697790764.db2.gz	LODBYNVYFBQJAF-UHFFFAOYSA-N	0	0	151.169	0.847	10	30		ACEERN
FC(F)CNN=Cc1cocn1	378863419	697791748	/nfs/dbraw/zinc/79/17/48/697791748.db2.gz	VLHBBQSOIBCATF-UHFFFAOYSA-N	0	0	175.138	0.863	10	30		ACEERN
COCCOC(=O)CC1(C#N)CC1	378862468	697791771	/nfs/dbraw/zinc/79/17/71/697791771.db2.gz	SYYBKLOVTUBQKN-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
N#CC1(CC(=O)OCCO)CC1	378865017	697792227	/nfs/dbraw/zinc/79/22/27/697792227.db2.gz	YKPYYJXRHIRLKA-UHFFFAOYSA-N	0	0	169.180	0.216	10	30		ACEERN
CC(=NOCC(N)=O)[C@H]1CC1(C)C	378864154	697792368	/nfs/dbraw/zinc/79/23/68/697792368.db2.gz	WZDPPUXXSQUNRS-SSDOTTSWSA-N	0	0	184.239	0.910	10	30		ACEERN
CC(CC(F)(F)F)=NOCC(N)=O	378863907	697792391	/nfs/dbraw/zinc/79/23/91/697792391.db2.gz	WKXKJCNGZPYFLD-UHFFFAOYSA-N	0	0	198.144	0.817	10	30		ACEERN
CC(=NOCC(N)=O)[C@@H]1CC1(C)C	378864155	697792416	/nfs/dbraw/zinc/79/24/16/697792416.db2.gz	WZDPPUXXSQUNRS-ZETCQYMHSA-N	0	0	184.239	0.910	10	30		ACEERN
C[C@@H](O)CNN=Cc1ccoc1	378866991	697792688	/nfs/dbraw/zinc/79/26/88/697792688.db2.gz	DCBVYXXLJNHLMN-SSDOTTSWSA-N	0	0	168.196	0.584	10	30		ACEERN
C[C@H](O)CNN=Cc1ccoc1	378866992	697792793	/nfs/dbraw/zinc/79/27/93/697792793.db2.gz	DCBVYXXLJNHLMN-ZETCQYMHSA-N	0	0	168.196	0.584	10	30		ACEERN
CC(=NNC[C@@H](C)O)c1cn[nH]c1	378867153	697793018	/nfs/dbraw/zinc/79/30/18/697793018.db2.gz	DLCAXORKCXRRSY-ZCFIWIBFSA-N	0	0	182.227	0.104	10	30		ACEERN
CC(=NNC[C@H](C)O)c1cn[nH]c1	378867152	697793021	/nfs/dbraw/zinc/79/30/21/697793021.db2.gz	DLCAXORKCXRRSY-LURJTMIESA-N	0	0	182.227	0.104	10	30		ACEERN
C#CCON=Cc1cncnc1	378870966	697793238	/nfs/dbraw/zinc/79/32/38/697793238.db2.gz	NNYNHCQIGSQFSY-UHFFFAOYSA-N	0	0	161.164	0.460	10	30		ACEERN
C[C@@H]1CCC(=NNCC(N)=O)C1	378873806	697793922	/nfs/dbraw/zinc/79/39/22/697793922.db2.gz	VFTVVATZYWHKAJ-ZCFIWIBFSA-N	0	0	169.228	0.237	10	30		ACEERN
C=CCNN=Cc1cocn1	378873138	697794027	/nfs/dbraw/zinc/79/40/27/697794027.db2.gz	SWEZHKSNVWJBME-UHFFFAOYSA-N	0	0	151.169	0.784	10	30		ACEERN
C[C@H]1CCC(=NNCC(N)=O)C1	378873805	697794091	/nfs/dbraw/zinc/79/40/91/697794091.db2.gz	VFTVVATZYWHKAJ-LURJTMIESA-N	0	0	169.228	0.237	10	30		ACEERN
C(=NN1CCOCC1)c1cocn1	378874441	697794515	/nfs/dbraw/zinc/79/45/15/697794515.db2.gz	WPSRNHAWMBHZPT-UHFFFAOYSA-N	0	0	181.195	0.341	10	30		ACEERN
C[C@@H]1C(=NOCC(N)=O)C[C@H]1C	378942699	697794955	/nfs/dbraw/zinc/79/49/55/697794955.db2.gz	JNIWDIDFRMVXBD-RITPCOANSA-N	0	0	170.212	0.520	10	30		ACEERN
C[C@H]1CC(=NOCC(N)=O)[C@@H]1C	378942695	697795179	/nfs/dbraw/zinc/79/51/79/697795179.db2.gz	JNIWDIDFRMVXBD-NTSWFWBYSA-N	0	0	170.212	0.520	10	30		ACEERN
N#CCOC(=O)COC(F)F	378936195	697795238	/nfs/dbraw/zinc/79/52/38/697795238.db2.gz	FFHJWPBEUGBZCP-UHFFFAOYSA-N	0	0	165.095	0.292	10	30		ACEERN
C[C@H]1CC(=NOCC(N)=O)[C@H]1C	378942700	697795262	/nfs/dbraw/zinc/79/52/62/697795262.db2.gz	JNIWDIDFRMVXBD-WDSKDSINSA-N	0	0	170.212	0.520	10	30		ACEERN
C[C@@H]1CC(=NOCC(N)=O)[C@@H]1C	378942698	697795267	/nfs/dbraw/zinc/79/52/67/697795267.db2.gz	JNIWDIDFRMVXBD-PHDIDXHHSA-N	0	0	170.212	0.520	10	30		ACEERN
CCC(C)=NN[C@H](C)CO	378962581	697795558	/nfs/dbraw/zinc/79/55/58/697795558.db2.gz	DJJUEAQDMUWVMJ-SSDOTTSWSA-N	0	0	144.218	0.743	10	30		ACEERN
C#CCCCOC(=O)COC	378967115	697795601	/nfs/dbraw/zinc/79/56/01/697795601.db2.gz	CGARWAXUQJCWLZ-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
CCC(C)=NN[C@@H](C)CO	378962582	697795710	/nfs/dbraw/zinc/79/57/10/697795710.db2.gz	DJJUEAQDMUWVMJ-ZETCQYMHSA-N	0	0	144.218	0.743	10	30		ACEERN
CON=Cc1snnc1C	378963200	697795884	/nfs/dbraw/zinc/79/58/84/697795884.db2.gz	IFAYTYFTHJKELH-UHFFFAOYSA-N	0	0	157.198	0.827	10	30		ACEERN
C=CCNC(=O)N(C)[C@H](CC)CO	379012921	697796821	/nfs/dbraw/zinc/79/68/21/697796821.db2.gz	ORICBRSPTRKNDK-MRVPVSSYSA-N	0	0	186.255	0.585	10	30		ACEERN
N#CCSCC(=O)OC1CC1	378983128	697796913	/nfs/dbraw/zinc/79/69/13/697796913.db2.gz	UWLXWFPOQQWXNI-UHFFFAOYSA-N	0	0	171.221	0.949	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H](CC)CO	379012922	697797061	/nfs/dbraw/zinc/79/70/61/697797061.db2.gz	ORICBRSPTRKNDK-QMMMGPOBSA-N	0	0	186.255	0.585	10	30		ACEERN
CON=Cc1cnn(C)c1C	378981930	697797097	/nfs/dbraw/zinc/79/70/97/697797097.db2.gz	SYCVOQHILUOTHN-UHFFFAOYSA-N	0	0	153.185	0.709	10	30		ACEERN
C#C[C@H](C)OC(=O)COCC	379178681	697799023	/nfs/dbraw/zinc/79/90/23/697799023.db2.gz	OEJDSXAIXPSXPU-ZETCQYMHSA-N	0	0	156.181	0.588	10	30		ACEERN
C#C[C@@H](C)OC(=O)COCC	379178680	697799176	/nfs/dbraw/zinc/79/91/76/697799176.db2.gz	OEJDSXAIXPSXPU-SSDOTTSWSA-N	0	0	156.181	0.588	10	30		ACEERN
CCC(=O)O[C@H](C#N)COC	379210215	697799520	/nfs/dbraw/zinc/79/95/20/697799520.db2.gz	DKFRGVQIPICXOZ-ZCFIWIBFSA-N	0	0	157.169	0.478	10	30		ACEERN
C#CCONC(=O)CCCC	379211443	697799548	/nfs/dbraw/zinc/79/95/48/697799548.db2.gz	FCCGGTYBXVAIET-UHFFFAOYSA-N	0	0	155.197	0.858	10	30		ACEERN
CC1(C=NOCC(N)=O)CC1	379205851	697799690	/nfs/dbraw/zinc/79/96/90/697799690.db2.gz	BEFHNLYTLOEEQO-UHFFFAOYSA-N	0	0	156.185	0.274	10	30		ACEERN
CCC(=O)O[C@@H](C#N)COC	379210214	697799879	/nfs/dbraw/zinc/79/98/79/697799879.db2.gz	DKFRGVQIPICXOZ-LURJTMIESA-N	0	0	157.169	0.478	10	30		ACEERN
C#CCON=Cc1csnn1	379207126	697799981	/nfs/dbraw/zinc/79/99/81/697799981.db2.gz	BTQYFKFKXRFNAE-UHFFFAOYSA-N	0	0	167.193	0.522	10	30		ACEERN
N#CCCCC(=O)OCC#N	379217664	697800094	/nfs/dbraw/zinc/80/00/94/697800094.db2.gz	IDEZTSAMNCWJGX-UHFFFAOYSA-N	0	0	152.153	0.747	10	30		ACEERN
C=CCOCC(=O)OC1CC1	379216073	697800143	/nfs/dbraw/zinc/80/01/43/697800143.db2.gz	HLSOYKBYDPWSON-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
CCC(CC)=NNCC(N)=O	379241530	697801028	/nfs/dbraw/zinc/80/10/28/697801028.db2.gz	XEQSQYKTIHSGCI-UHFFFAOYSA-N	0	0	157.217	0.237	10	30		ACEERN
COC[C@H](C)C(=O)OCC#N	379269075	697802381	/nfs/dbraw/zinc/80/23/81/697802381.db2.gz	UAHFATMRHSGEKF-LURJTMIESA-N	0	0	157.169	0.336	10	30		ACEERN
C#CCON=C1CCCOC1	379267537	697802436	/nfs/dbraw/zinc/80/24/36/697802436.db2.gz	SIVHYYBKUPHZSZ-UHFFFAOYSA-N	0	0	153.181	0.803	10	30		ACEERN
C#CCONC(=O)CCSC	379266135	697802558	/nfs/dbraw/zinc/80/25/58/697802558.db2.gz	RDXCWEVYQSDWIE-UHFFFAOYSA-N	0	0	173.237	0.421	10	30		ACEERN
COC[C@@H](C)C(=O)OCC#N	379269076	697802607	/nfs/dbraw/zinc/80/26/07/697802607.db2.gz	UAHFATMRHSGEKF-ZCFIWIBFSA-N	0	0	157.169	0.336	10	30		ACEERN
N#CCCCCOC(=O)CO	379277137	697803198	/nfs/dbraw/zinc/80/31/98/697803198.db2.gz	AQBWYAQOXOUAPG-UHFFFAOYSA-N	0	0	157.169	0.216	10	30		ACEERN
CON=CC(=O)N[C@@H](C)CF	379306406	697803852	/nfs/dbraw/zinc/80/38/52/697803852.db2.gz	UZNQMDJCAAZPSF-YFKPBYRVSA-N	0	0	162.164	0.093	10	30		ACEERN
CC[C@@H]1C[C@H]1NC(=O)C=NOC	379310880	697804195	/nfs/dbraw/zinc/80/41/95/697804195.db2.gz	CKVXJAIEOOLPPS-RNFRBKRXSA-N	0	0	170.212	0.533	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](CC)OC	379311222	697804320	/nfs/dbraw/zinc/80/43/20/697804320.db2.gz	IMKCQVIVYPVPET-YUMQZZPRSA-N	0	0	170.208	0.976	10	30		ACEERN
C#CCC(CC#C)C(=O)NCC	379311154	697804352	/nfs/dbraw/zinc/80/43/52/697804352.db2.gz	HQKXMYCTUYMNDE-UHFFFAOYSA-N	0	0	163.220	0.785	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](CC)OC	379311219	697804475	/nfs/dbraw/zinc/80/44/75/697804475.db2.gz	IMKCQVIVYPVPET-HTQZYQBOSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](CC)OC	379311220	697804459	/nfs/dbraw/zinc/80/44/59/697804459.db2.gz	IMKCQVIVYPVPET-JGVFFNPUSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](CC)OC	379311221	697804548	/nfs/dbraw/zinc/80/45/48/697804548.db2.gz	IMKCQVIVYPVPET-SFYZADRCSA-N	0	0	170.208	0.976	10	30		ACEERN
C#CCCCOC(=O)C(C)(C)O	379312521	697806155	/nfs/dbraw/zinc/80/61/55/697806155.db2.gz	AOLOGYFFJVMHRX-UHFFFAOYSA-N	0	0	170.208	0.714	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C=NOC	379312343	697806193	/nfs/dbraw/zinc/80/61/93/697806193.db2.gz	YYMNLCGOJJDPJE-LURJTMIESA-N	0	0	169.184	0.037	10	30		ACEERN
CC[C@H](C#N)NC(=O)C=NOC	379312344	697806367	/nfs/dbraw/zinc/80/63/67/697806367.db2.gz	YYMNLCGOJJDPJE-ZCFIWIBFSA-N	0	0	169.184	0.037	10	30		ACEERN
CCC(=O)OCC1(C#N)COC1	379312493	697806372	/nfs/dbraw/zinc/80/63/72/697806372.db2.gz	AJSYKIRIOCLULF-UHFFFAOYSA-N	0	0	169.180	0.480	10	30		ACEERN
CCN(CC#N)Cc1c[nH]cn1	379312807	697806428	/nfs/dbraw/zinc/80/64/28/697806428.db2.gz	BWPJITZUYPJLJM-UHFFFAOYSA-N	0	0	164.212	0.755	10	30		ACEERN
C=CCNC(=O)C[C@H](O)C(C)C	379313278	697807040	/nfs/dbraw/zinc/80/70/40/697807040.db2.gz	GHHGBGSTQPYRLK-QMMMGPOBSA-N	0	0	171.240	0.696	10	30		ACEERN
C#C[C@H](C)OC(=O)COCC=C	379313538	697807691	/nfs/dbraw/zinc/80/76/91/697807691.db2.gz	IESLUDAQZPNWIJ-QMMMGPOBSA-N	0	0	168.192	0.754	10	30		ACEERN
C#C[C@@H](C)OC(=O)COCC=C	379313537	697808010	/nfs/dbraw/zinc/80/80/10/697808010.db2.gz	IESLUDAQZPNWIJ-MRVPVSSYSA-N	0	0	168.192	0.754	10	30		ACEERN
C#CCNC(=O)[C@@H](O)[C@H](C)CC	379315101	697808903	/nfs/dbraw/zinc/80/89/03/697808903.db2.gz	AHHZIUYRGDBWGU-SFYZADRCSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CCNC(=O)[C@H](O)[C@H](C)CC	379315099	697809048	/nfs/dbraw/zinc/80/90/48/697809048.db2.gz	AHHZIUYRGDBWGU-HTQZYQBOSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CCNC(=O)[C@@H](O)[C@@H](C)CC	379315102	697809072	/nfs/dbraw/zinc/80/90/72/697809072.db2.gz	AHHZIUYRGDBWGU-YUMQZZPRSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CCCOC(=O)C(C)(C)O	379315090	697809082	/nfs/dbraw/zinc/80/90/82/697809082.db2.gz	AGHLXPWAEFECML-UHFFFAOYSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCNC(=O)[C@H](O)[C@@H](C)CC	379315100	697809177	/nfs/dbraw/zinc/80/91/77/697809177.db2.gz	AHHZIUYRGDBWGU-JGVFFNPUSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CCOC(=O)C[C@H](O)C(C)C	379315752	697809603	/nfs/dbraw/zinc/80/96/03/697809603.db2.gz	UQFURTYUWBRCDI-QMMMGPOBSA-N	0	0	170.208	0.570	10	30		ACEERN
C#CCOC(=O)C[C@@H](O)C(C)C	379315751	697809689	/nfs/dbraw/zinc/80/96/89/697809689.db2.gz	UQFURTYUWBRCDI-MRVPVSSYSA-N	0	0	170.208	0.570	10	30		ACEERN
C=C(C)CCON=C(N)CCO	379324475	697817367	/nfs/dbraw/zinc/81/73/67/697817367.db2.gz	YZTNDLAQRRWVHU-UHFFFAOYSA-N	0	0	172.228	0.833	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](C)COC	379326837	697819999	/nfs/dbraw/zinc/81/99/99/697819999.db2.gz	JDTDMITXOWKKRW-SFYZADRCSA-N	0	0	170.208	0.834	10	30		ACEERN
CC1(C)CCC1=NNCC(N)=O	379316318	697810742	/nfs/dbraw/zinc/81/07/42/697810742.db2.gz	YCAIPNVAXNVSOC-UHFFFAOYSA-N	0	0	169.228	0.237	10	30		ACEERN
CC(C)(C)[C@@H](O)C(=O)OCC#N	379317322	697811073	/nfs/dbraw/zinc/81/10/73/697811073.db2.gz	FIGRMIUCZTWJLE-LURJTMIESA-N	0	0	171.196	0.460	10	30		ACEERN
CC#CCCOC(=O)C1COC1	379316866	697811190	/nfs/dbraw/zinc/81/11/90/697811190.db2.gz	CEWJSVCTBLYYOW-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
CCC(Cn1cncn1)=NOC	379317642	697811261	/nfs/dbraw/zinc/81/12/61/697811261.db2.gz	GRVAVNPJNXAGLU-UHFFFAOYSA-N	0	0	168.200	0.691	10	30		ACEERN
C#CCON=C(C)c1cn[nH]c1	379317287	697811434	/nfs/dbraw/zinc/81/14/34/697811434.db2.gz	FEQBPUVNFSZUGJ-UHFFFAOYSA-N	0	0	163.180	0.784	10	30		ACEERN
CC(C)(C)[C@H](O)C(=O)OCC#N	379317323	697811555	/nfs/dbraw/zinc/81/15/55/697811555.db2.gz	FIGRMIUCZTWJLE-ZCFIWIBFSA-N	0	0	171.196	0.460	10	30		ACEERN
C#C[C@H](C)OC(=O)COC(C)C	379317743	697812020	/nfs/dbraw/zinc/81/20/20/697812020.db2.gz	HLGCZRNAZWIRKG-QMMMGPOBSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@@H](C)OC(=O)COC(C)C	379317742	697812220	/nfs/dbraw/zinc/81/22/20/697812220.db2.gz	HLGCZRNAZWIRKG-MRVPVSSYSA-N	0	0	170.208	0.976	10	30		ACEERN
C[C@H](CC#N)N(C)CC[S@](C)=O	379318826	697812525	/nfs/dbraw/zinc/81/25/25/697812525.db2.gz	NDLHTVZTNJLBIF-PELKAZGASA-N	0	0	188.296	0.599	10	30		ACEERN
C[C@@H](CC#N)N(C)CC[S@@](C)=O	379318828	697812544	/nfs/dbraw/zinc/81/25/44/697812544.db2.gz	NDLHTVZTNJLBIF-QPUJVOFHSA-N	0	0	188.296	0.599	10	30		ACEERN
C#CCCNS(=O)(=O)CCC=C	379318880	697812683	/nfs/dbraw/zinc/81/26/83/697812683.db2.gz	NKZYZMZBZZVXRJ-UHFFFAOYSA-N	0	0	187.264	0.505	10	30		ACEERN
C[C@@H](CC#N)N(C)CC[S@](C)=O	379318829	697812782	/nfs/dbraw/zinc/81/27/82/697812782.db2.gz	NDLHTVZTNJLBIF-UFBFGSQYSA-N	0	0	188.296	0.599	10	30		ACEERN
C[C@H](CC#N)N(C)CC[S@@](C)=O	379318827	697812793	/nfs/dbraw/zinc/81/27/93/697812793.db2.gz	NDLHTVZTNJLBIF-PRHODGIISA-N	0	0	188.296	0.599	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1C[C@@H]1C	379319559	697813228	/nfs/dbraw/zinc/81/32/28/697813228.db2.gz	RDSJOLDZEPJVBX-POYBYMJQSA-N	0	0	169.224	0.307	10	30		ACEERN
C=C(CO)C(=O)NC[C@H]1C[C@H]1C	379319558	697813369	/nfs/dbraw/zinc/81/33/69/697813369.db2.gz	RDSJOLDZEPJVBX-HTRCEHHLSA-N	0	0	169.224	0.307	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1C[C@H]1C	379319560	697813409	/nfs/dbraw/zinc/81/34/09/697813409.db2.gz	RDSJOLDZEPJVBX-SVRRBLITSA-N	0	0	169.224	0.307	10	30		ACEERN
C=C(CO)C(=O)NC[C@@H]1C[C@@H]1C	379319561	697813527	/nfs/dbraw/zinc/81/35/27/697813527.db2.gz	RDSJOLDZEPJVBX-XPUUQOCRSA-N	0	0	169.224	0.307	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)C(C)C	379320823	697814639	/nfs/dbraw/zinc/81/46/39/697814639.db2.gz	YUZHKHZMUBDPQW-QMMMGPOBSA-N	0	0	171.240	0.696	10	30		ACEERN
C=C(CO)C(=O)N[C@H](C)C(C)C	379320822	697814669	/nfs/dbraw/zinc/81/46/69/697814669.db2.gz	YUZHKHZMUBDPQW-MRVPVSSYSA-N	0	0	171.240	0.696	10	30		ACEERN
C#CCCNC(=O)NCC(C)C	379321695	697815135	/nfs/dbraw/zinc/81/51/35/697815135.db2.gz	DSJBQUHWAPKFBA-UHFFFAOYSA-N	0	0	168.240	0.965	10	30		ACEERN
CC(C)[C@](C)(O)C(=O)OCC#N	379321867	697815154	/nfs/dbraw/zinc/81/51/54/697815154.db2.gz	GCNIAEIFVBTJMK-QMMMGPOBSA-N	0	0	171.196	0.460	10	30		ACEERN
C#CCN(CC#N)CCC#CC	379322309	697815255	/nfs/dbraw/zinc/81/52/55/697815255.db2.gz	IDJREAYCAALDMS-UHFFFAOYSA-N	0	0	160.220	0.859	10	30		ACEERN
C=CCNC(=O)C[C@@H](O)C(C)C	379321893	697815476	/nfs/dbraw/zinc/81/54/76/697815476.db2.gz	GHHGBGSTQPYRLK-MRVPVSSYSA-N	0	0	171.240	0.696	10	30		ACEERN
CC(C)[C@@](C)(O)C(=O)OCC#N	379321866	697815617	/nfs/dbraw/zinc/81/56/17/697815617.db2.gz	GCNIAEIFVBTJMK-MRVPVSSYSA-N	0	0	171.196	0.460	10	30		ACEERN
CC(=NNC1CC1)c1cn[nH]c1	379323766	697816494	/nfs/dbraw/zinc/81/64/94/697816494.db2.gz	STRAYVOCTIWIFP-UHFFFAOYSA-N	0	0	164.212	0.886	10	30		ACEERN
C=CCNN=C(C)c1cn[nH]c1	379323466	697816577	/nfs/dbraw/zinc/81/65/77/697816577.db2.gz	QECDTLPLMOLQQO-UHFFFAOYSA-N	0	0	164.212	0.909	10	30		ACEERN
C#CCN(CC#N)CCC(C)=O	379323446	697816767	/nfs/dbraw/zinc/81/67/67/697816767.db2.gz	QAGMZKPNDYXTFR-UHFFFAOYSA-N	0	0	164.208	0.424	10	30		ACEERN
C=CCCC(=O)OCC(=O)OC	379325689	697818119	/nfs/dbraw/zinc/81/81/19/697818119.db2.gz	DKYVRUZZEVDRTC-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
CON(C)C(=O)NCCCC#N	379325469	697818190	/nfs/dbraw/zinc/81/81/90/697818190.db2.gz	CKBQZIOGGJFCRU-UHFFFAOYSA-N	0	0	171.200	0.493	10	30		ACEERN
CCCNN=Cc1cncn1C	379325542	697818210	/nfs/dbraw/zinc/81/82/10/697818210.db2.gz	CUISNVSVNBVAEL-UHFFFAOYSA-N	0	0	166.228	0.754	10	30		ACEERN
CON=CC(=O)N1[C@@H](C)C[C@@H]1C	379325628	697818331	/nfs/dbraw/zinc/81/83/31/697818331.db2.gz	DEBDBXLKPRKVEU-BQBZGAKWSA-N	0	0	170.212	0.628	10	30		ACEERN
CON=CC(=O)N1[C@H](C)C[C@H]1C	379325630	697818408	/nfs/dbraw/zinc/81/84/08/697818408.db2.gz	DEBDBXLKPRKVEU-RNFRBKRXSA-N	0	0	170.212	0.628	10	30		ACEERN
CON=CC(=O)N1[C@@H](C)C[C@H]1C	379325629	697818554	/nfs/dbraw/zinc/81/85/54/697818554.db2.gz	DEBDBXLKPRKVEU-KNVOCYPGSA-N	0	0	170.212	0.628	10	30		ACEERN
C#CCCCOC(=O)[C@@H](C)OC	379325900	697818673	/nfs/dbraw/zinc/81/86/73/697818673.db2.gz	FKOOPBRAHBNVFN-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
N#CCCCC(=O)OCCCO	379325910	697818789	/nfs/dbraw/zinc/81/87/89/697818789.db2.gz	FLNGLUIWUJJVCA-UHFFFAOYSA-N	0	0	171.196	0.606	10	30		ACEERN
C#CCCCOC(=O)[C@H](C)OC	379325901	697818919	/nfs/dbraw/zinc/81/89/19/697818919.db2.gz	FKOOPBRAHBNVFN-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
CCCN(CC)C(=O)C=NOC	379325964	697818938	/nfs/dbraw/zinc/81/89/38/697818938.db2.gz	FQLNTPOGCLGHLQ-UHFFFAOYSA-N	0	0	172.228	0.877	10	30		ACEERN
C#CCN(CC#CC)C(=O)OC	379326169	697818996	/nfs/dbraw/zinc/81/89/96/697818996.db2.gz	GPZJEPSGSVFVPO-UHFFFAOYSA-N	0	0	165.192	0.711	10	30		ACEERN
C#CCOC(=O)Cc1ccon1	379325975	697819023	/nfs/dbraw/zinc/81/90/23/697819023.db2.gz	FSJRJQDDOHFZFN-UHFFFAOYSA-N	0	0	165.148	0.394	10	30		ACEERN
C#CCOC(=O)C[C@@H]1CCCO1	379326237	697819265	/nfs/dbraw/zinc/81/92/65/697819265.db2.gz	GXYVSPDTWJKKLD-QMMMGPOBSA-N	0	0	168.192	0.732	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CCOC	379326310	697819439	/nfs/dbraw/zinc/81/94/39/697819439.db2.gz	HIGCZHINTWUDQT-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
C#CCOC(=O)[C@H](CC)OCC	379326476	697819468	/nfs/dbraw/zinc/81/94/68/697819468.db2.gz	IDBXQIVOMZMWRY-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCOC(=O)C[C@H]1CCCO1	379326236	697819510	/nfs/dbraw/zinc/81/95/10/697819510.db2.gz	GXYVSPDTWJKKLD-MRVPVSSYSA-N	0	0	168.192	0.732	10	30		ACEERN
CCCNN=Cc1cn(C)nn1	379326284	697819556	/nfs/dbraw/zinc/81/95/56/697819556.db2.gz	HFMVYQQSBFIPRI-UHFFFAOYSA-N	0	0	167.216	0.149	10	30		ACEERN
CN(C)C(=S)NN=CC1(F)CC1	379326179	697819561	/nfs/dbraw/zinc/81/95/61/697819561.db2.gz	GQNTZQLGAONOPT-UHFFFAOYSA-N	0	0	189.259	0.910	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CCOC	379326309	697819584	/nfs/dbraw/zinc/81/95/84/697819584.db2.gz	HIGCZHINTWUDQT-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
C#CCOC(=O)[C@@H](CC)OCC	379326475	697819717	/nfs/dbraw/zinc/81/97/17/697819717.db2.gz	IDBXQIVOMZMWRY-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCCNC(=O)CSCC#N	379326262	697819721	/nfs/dbraw/zinc/81/97/21/697819721.db2.gz	HDASMQRGBYVWBW-UHFFFAOYSA-N	0	0	182.248	0.383	10	30		ACEERN
C#CCCNS(=O)(=O)CCCF	379327285	697820084	/nfs/dbraw/zinc/82/00/84/697820084.db2.gz	JZUJIUQGHQDYJP-UHFFFAOYSA-N	0	0	193.243	0.289	10	30		ACEERN
C#CCCNC(=O)NCCSC	379327246	697820122	/nfs/dbraw/zinc/82/01/22/697820122.db2.gz	JUQOOZUZOCJKRX-UHFFFAOYSA-N	0	0	186.280	0.672	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)COC	379326838	697820313	/nfs/dbraw/zinc/82/03/13/697820313.db2.gz	JDTDMITXOWKKRW-YUMQZZPRSA-N	0	0	170.208	0.834	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](C)COC	379326836	697820337	/nfs/dbraw/zinc/82/03/37/697820337.db2.gz	JDTDMITXOWKKRW-JGVFFNPUSA-N	0	0	170.208	0.834	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](C)COC	379326835	697820351	/nfs/dbraw/zinc/82/03/51/697820351.db2.gz	JDTDMITXOWKKRW-HTQZYQBOSA-N	0	0	170.208	0.834	10	30		ACEERN
C=CCCCC(=O)OCC(N)=O	379327116	697820356	/nfs/dbraw/zinc/82/03/56/697820356.db2.gz	CBUGOPZOJZSMMB-UHFFFAOYSA-N	0	0	171.196	0.371	10	30		ACEERN
CC(=O)CCN(C)C(=O)CC#N	379327570	697821101	/nfs/dbraw/zinc/82/11/01/697821101.db2.gz	LEDJGODTTQOQFS-UHFFFAOYSA-N	0	0	168.196	0.338	10	30		ACEERN
C=CCNC(=S)N(C)CCCO	379327911	697821652	/nfs/dbraw/zinc/82/16/52/697821652.db2.gz	NBZLIVNNFKZTCC-UHFFFAOYSA-N	0	0	188.296	0.361	10	30		ACEERN
NC(=O)CNN=Cc1cccs1	379329630	697823870	/nfs/dbraw/zinc/82/38/70/697823870.db2.gz	VPKDTKSPUJQOPU-UHFFFAOYSA-N	0	0	183.236	0.157	10	30		ACEERN
C#Cc1ccnn1CCCOC	379329733	697824016	/nfs/dbraw/zinc/82/40/16/697824016.db2.gz	WBLFDOPNILKLHT-UHFFFAOYSA-N	0	0	164.208	0.901	10	30		ACEERN
CCOCCC(=O)O[C@@H](C)C#N	379330362	697824471	/nfs/dbraw/zinc/82/44/71/697824471.db2.gz	AUXFZAFQIZITQQ-ZETCQYMHSA-N	0	0	171.196	0.868	10	30		ACEERN
C#CCN(CC#N)C[C@H](C)OC	379330455	697824632	/nfs/dbraw/zinc/82/46/32/697824632.db2.gz	XITMQWNPCGPGRG-VIFPVBQESA-N	0	0	166.224	0.480	10	30		ACEERN
C#CCN(CC#N)C[C@@H](C)OC	379330454	697824651	/nfs/dbraw/zinc/82/46/51/697824651.db2.gz	XITMQWNPCGPGRG-SECBINFHSA-N	0	0	166.224	0.480	10	30		ACEERN
CCOCCC(=O)O[C@H](C)C#N	379330361	697824827	/nfs/dbraw/zinc/82/48/27/697824827.db2.gz	AUXFZAFQIZITQQ-SSDOTTSWSA-N	0	0	171.196	0.868	10	30		ACEERN
CON=Cc1cn(C(C)C)nn1	379330517	697824932	/nfs/dbraw/zinc/82/49/32/697824932.db2.gz	BMIYBLBOIZEITE-UHFFFAOYSA-N	0	0	168.200	0.839	10	30		ACEERN
CCO[C@H]1C[C@H]1C(=O)OCC#N	379331353	697825656	/nfs/dbraw/zinc/82/56/56/697825656.db2.gz	CSTFRLJSMGLOKY-RQJHMYQMSA-N	0	0	169.180	0.478	10	30		ACEERN
COCCN(C)N=C(C)CCO	379331580	697825672	/nfs/dbraw/zinc/82/56/72/697825672.db2.gz	FDSZRAXCUVRYNM-UHFFFAOYSA-N	0	0	174.244	0.323	10	30		ACEERN
CCO[C@H]1C[C@@H]1C(=O)OCC#N	379331350	697825694	/nfs/dbraw/zinc/82/56/94/697825694.db2.gz	CSTFRLJSMGLOKY-BQBZGAKWSA-N	0	0	169.180	0.478	10	30		ACEERN
COCCC(=O)OCCCC#N	379331673	697825759	/nfs/dbraw/zinc/82/57/59/697825759.db2.gz	DWCGVDMJOCLKBA-UHFFFAOYSA-N	0	0	171.196	0.870	10	30		ACEERN
CCO[C@@H]1C[C@H]1C(=O)OCC#N	379331352	697825781	/nfs/dbraw/zinc/82/57/81/697825781.db2.gz	CSTFRLJSMGLOKY-RNFRBKRXSA-N	0	0	169.180	0.478	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C(=O)OCC#N	379331351	697825802	/nfs/dbraw/zinc/82/58/02/697825802.db2.gz	CSTFRLJSMGLOKY-NKWVEPMBSA-N	0	0	169.180	0.478	10	30		ACEERN
C#CCN(CC)Cc1cn[nH]c1	379331348	697825938	/nfs/dbraw/zinc/82/59/38/697825938.db2.gz	CSGPNFWDTJXBFC-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
C#CCOC(=O)Cc1ccco1	379331881	697826194	/nfs/dbraw/zinc/82/61/94/697826194.db2.gz	FSEIPUARKZRNDJ-UHFFFAOYSA-N	0	0	164.160	0.999	10	30		ACEERN
CON=CC(=O)NCCCCF	379331860	697826215	/nfs/dbraw/zinc/82/62/15/697826215.db2.gz	FNHADVLPZSIPFW-UHFFFAOYSA-N	0	0	176.191	0.485	10	30		ACEERN
C=CCN(C)C(=O)NCCC#N	379331756	697826251	/nfs/dbraw/zinc/82/62/51/697826251.db2.gz	FXDUKZVVTJEFBS-UHFFFAOYSA-N	0	0	167.212	0.727	10	30		ACEERN
COC[C@H](C)NN=C1CCOC1	379331778	697826254	/nfs/dbraw/zinc/82/62/54/697826254.db2.gz	FZDNWUULSCIVFX-ZETCQYMHSA-N	0	0	172.228	0.387	10	30		ACEERN
CC#CCOC(=O)C[C@H](C)OC	379332141	697826270	/nfs/dbraw/zinc/82/62/70/697826270.db2.gz	HRTNTALZWACQLW-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
COC[C@@H](C)NN=C1CCOC1	379331776	697826493	/nfs/dbraw/zinc/82/64/93/697826493.db2.gz	FZDNWUULSCIVFX-SSDOTTSWSA-N	0	0	172.228	0.387	10	30		ACEERN
C#CCCNC(=O)NCC(F)F	379332228	697826520	/nfs/dbraw/zinc/82/65/20/697826520.db2.gz	IFWRUNSLQIGGBP-UHFFFAOYSA-N	0	0	176.166	0.574	10	30		ACEERN
CC#CCOC(=O)C[C@@H](C)OC	379332139	697826529	/nfs/dbraw/zinc/82/65/29/697826529.db2.gz	HRTNTALZWACQLW-MRVPVSSYSA-N	0	0	170.208	0.978	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](C)OCC	379332245	697826533	/nfs/dbraw/zinc/82/65/33/697826533.db2.gz	GTXPEHDLVKHBEB-HTQZYQBOSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CCN(C)C(C)(C)C(=O)OC	379332183	697826541	/nfs/dbraw/zinc/82/65/41/697826541.db2.gz	GLLYPNLGPYEZEZ-UHFFFAOYSA-N	0	0	169.224	0.503	10	30		ACEERN
C#CCCOC(=O)[C@@H](O)C1CC1	379332844	697826766	/nfs/dbraw/zinc/82/67/66/697826766.db2.gz	IEELNQFSIYDOQS-QMMMGPOBSA-N	0	0	168.192	0.324	10	30		ACEERN
C#CCN(C(=O)NCC)C1CC1	379332355	697826817	/nfs/dbraw/zinc/82/68/17/697826817.db2.gz	HJUPNXBDMPLXLJ-UHFFFAOYSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CCCOC(=O)[C@H](O)C1CC1	379332747	697826824	/nfs/dbraw/zinc/82/68/24/697826824.db2.gz	IEELNQFSIYDOQS-MRVPVSSYSA-N	0	0	168.192	0.324	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)OCC	379332247	697827056	/nfs/dbraw/zinc/82/70/56/697827056.db2.gz	GTXPEHDLVKHBEB-JGVFFNPUSA-N	0	0	169.224	0.549	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](C)OCC	379332248	697827099	/nfs/dbraw/zinc/82/70/99/697827099.db2.gz	GTXPEHDLVKHBEB-SFYZADRCSA-N	0	0	169.224	0.549	10	30		ACEERN
CON=CC(=O)NCC1CCC1	379332270	697827121	/nfs/dbraw/zinc/82/71/21/697827121.db2.gz	GXTRLDZAVXBLEJ-UHFFFAOYSA-N	0	0	170.212	0.535	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)OCC	379332249	697827150	/nfs/dbraw/zinc/82/71/50/697827150.db2.gz	GTXPEHDLVKHBEB-YUMQZZPRSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CCCCC(=O)N1CCCO1	379334291	697827936	/nfs/dbraw/zinc/82/79/36/697827936.db2.gz	NZQSYMZHGXCZLX-UHFFFAOYSA-N	0	0	167.208	0.954	10	30		ACEERN
C=CCOCCNC(=O)NOC	379335615	697829029	/nfs/dbraw/zinc/82/90/29/697829029.db2.gz	UWEAAKSSUHCWDI-UHFFFAOYSA-N	0	0	174.200	0.050	10	30		ACEERN
C#CCCOC(=O)c1cocn1	379336495	697829636	/nfs/dbraw/zinc/82/96/36/697829636.db2.gz	QQZHNTPWHNIMBF-UHFFFAOYSA-N	0	0	165.148	0.855	10	30		ACEERN
CCN(CCC#N)CC[S@@](C)=O	379336224	697829653	/nfs/dbraw/zinc/82/96/53/697829653.db2.gz	PEKQEPPVKGICFS-GFCCVEGCSA-N	0	0	188.296	0.600	10	30		ACEERN
CCN(CCC#N)CC[S@](C)=O	379336225	697829718	/nfs/dbraw/zinc/82/97/18/697829718.db2.gz	PEKQEPPVKGICFS-LBPRGKRZSA-N	0	0	188.296	0.600	10	30		ACEERN
C=CCCOC(=O)CC(=O)NC	379338105	697831588	/nfs/dbraw/zinc/83/15/88/697831588.db2.gz	CWHJGKRQKTZTLY-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C#CCOCCNC(=O)CSC	379338975	697832322	/nfs/dbraw/zinc/83/23/22/697832322.db2.gz	TWQMPHAFGKLZRT-UHFFFAOYSA-N	0	0	187.264	0.115	10	30		ACEERN
C#CCCNC(=O)Cn1ccnc1	379346052	697833202	/nfs/dbraw/zinc/83/32/02/697833202.db2.gz	DWIDSCXBVRNFDE-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CC(=O)OC	379349508	697833733	/nfs/dbraw/zinc/83/37/33/697833733.db2.gz	PCZQSAGDGJQSLL-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
C=CCON=C(N)c1cnccn1	379352407	697834495	/nfs/dbraw/zinc/83/44/95/697834495.db2.gz	BGMWBHHMJDCUEL-UHFFFAOYSA-N	0	0	178.195	0.509	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@@H]1C1CC1	379353247	697834868	/nfs/dbraw/zinc/83/48/68/697834868.db2.gz	AFTSSQQBYPASEO-BDAKNGLRSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@H]1C1CC1	379353248	697834950	/nfs/dbraw/zinc/83/49/50/697834950.db2.gz	AFTSSQQBYPASEO-DTWKUNHWSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@H]1C1CC1	379353249	697835112	/nfs/dbraw/zinc/83/51/12/697835112.db2.gz	AFTSSQQBYPASEO-IUCAKERBSA-N	0	0	179.219	0.714	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@H]1C1CC1	379353250	697835176	/nfs/dbraw/zinc/83/51/76/697835176.db2.gz	AFTSSQQBYPASEO-RKDXNWHRSA-N	0	0	179.219	0.714	10	30		ACEERN
C=CCN1CC[C@](F)(C(=O)OC)C1	379353700	697835445	/nfs/dbraw/zinc/83/54/45/697835445.db2.gz	GCIUFBBRTCLNLF-SECBINFHSA-N	0	0	187.214	0.759	10	30		ACEERN
C#CCN(CC(=O)OC)C(C)(C)C	379353508	697835614	/nfs/dbraw/zinc/83/56/14/697835614.db2.gz	FQQHSKGGJZKTAH-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCCCNC(=O)NCCC#C	379353599	697835670	/nfs/dbraw/zinc/83/56/70/697835670.db2.gz	FXVWHLYIGJIXEC-UHFFFAOYSA-N	0	0	178.235	0.722	10	30		ACEERN
C=CCN1CC[C@@](F)(C(=O)OC)C1	379353701	697835775	/nfs/dbraw/zinc/83/57/75/697835775.db2.gz	GCIUFBBRTCLNLF-VIFPVBQESA-N	0	0	187.214	0.759	10	30		ACEERN
C#CCOC(=O)CCn1cccn1	379356301	697837406	/nfs/dbraw/zinc/83/74/06/697837406.db2.gz	NQHIDURLAFBNDH-UHFFFAOYSA-N	0	0	178.191	0.450	10	30		ACEERN
C#CCOC(=O)Cc1ccnn1C	379356833	697837941	/nfs/dbraw/zinc/83/79/41/697837941.db2.gz	PMWZBEAQPKFHMJ-UHFFFAOYSA-N	0	0	178.191	0.139	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C=C\C1CC1	379358119	697839118	/nfs/dbraw/zinc/83/91/18/697839118.db2.gz	ULVSZKWRDUGPES-SSJHQANKSA-N	0	0	181.235	0.616	10	30		ACEERN
C=C[C@H](CO)NC(=O)/C=C/C1CC1	379358121	697839192	/nfs/dbraw/zinc/83/91/92/697839192.db2.gz	ULVSZKWRDUGPES-VUHVRTRXSA-N	0	0	181.235	0.616	10	30		ACEERN
C#CCOC(=O)Cc1cncnc1	379360457	697841541	/nfs/dbraw/zinc/84/15/41/697841541.db2.gz	CBRPELUNZPVYDT-UHFFFAOYSA-N	0	0	176.175	0.196	10	30		ACEERN
C=CCCCC(=O)NC1(CO)CC1	379360860	697842011	/nfs/dbraw/zinc/84/20/11/697842011.db2.gz	BRXCELSSLLYJDO-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
C#CCCOC(=O)c1cc(C)[nH]n1	379360812	697842090	/nfs/dbraw/zinc/84/20/90/697842090.db2.gz	DBFKOBZTUBNVHC-UHFFFAOYSA-N	0	0	178.191	0.898	10	30		ACEERN
C#CCN(CC#N)CCCOCC	379360802	697842174	/nfs/dbraw/zinc/84/21/74/697842174.db2.gz	CYHDHILESLIAGY-UHFFFAOYSA-N	0	0	180.251	0.872	10	30		ACEERN
C#CCN(C)C(=O)C1(CC)COC1	379360767	697842214	/nfs/dbraw/zinc/84/22/14/697842214.db2.gz	CSMIKSXPUGWWCF-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CCON=Cc1ccc(N)nc1	379362128	697842613	/nfs/dbraw/zinc/84/26/13/697842613.db2.gz	GOBVYBFATMKEDH-UHFFFAOYSA-N	0	0	175.191	0.478	10	30		ACEERN
CC#CC(=O)N[C@H](CC)C(=O)OC	379361462	697842702	/nfs/dbraw/zinc/84/27/02/697842702.db2.gz	CHOKLYHTUIEZSU-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
N#CCCCC(=O)OCCC(N)=O	379362207	697842740	/nfs/dbraw/zinc/84/27/40/697842740.db2.gz	GUTAKCNBMQLIOM-UHFFFAOYSA-N	0	0	184.195	0.099	10	30		ACEERN
C#CCCNC(=O)Cc1ccoc1	379362552	697843298	/nfs/dbraw/zinc/84/32/98/697843298.db2.gz	HWIOGIDBTPLHAL-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
C#CCCNC(=O)C1(CC)COC1	379363110	697843763	/nfs/dbraw/zinc/84/37/63/697843763.db2.gz	JEUNRRSAARUQEZ-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCON=Cc1cnn(C)c1C	379364679	697844318	/nfs/dbraw/zinc/84/43/18/697844318.db2.gz	NCLWRWDNMQNUBF-UHFFFAOYSA-N	0	0	177.207	0.712	10	30		ACEERN
C#CCON=Cc1ccc(O)cn1	379363928	697844604	/nfs/dbraw/zinc/84/46/04/697844604.db2.gz	LLDASRKUHALIJY-UHFFFAOYSA-N	0	0	176.175	0.771	10	30		ACEERN
C#CCCOC(=O)Cc1ccon1	379365597	697845159	/nfs/dbraw/zinc/84/51/59/697845159.db2.gz	PMRACUDBEQMGNA-UHFFFAOYSA-N	0	0	179.175	0.784	10	30		ACEERN
C#CCCNC(=O)Cc1ccon1	379367732	697846796	/nfs/dbraw/zinc/84/67/96/697846796.db2.gz	VXRQXSCOIJQFFA-UHFFFAOYSA-N	0	0	178.191	0.357	10	30		ACEERN
C#CCCNC(=O)CO[C@@H](C)CC	379368355	697847074	/nfs/dbraw/zinc/84/70/74/697847074.db2.gz	XWULGWDBSQHFIY-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCCNC(=O)CO[C@H](C)CC	379368354	697847106	/nfs/dbraw/zinc/84/71/06/697847106.db2.gz	XWULGWDBSQHFIY-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
C=CCNC(=O)[C@H](C#N)C(=O)CC	379368339	697847431	/nfs/dbraw/zinc/84/74/31/697847431.db2.gz	NWMBWSMISRLLNK-SSDOTTSWSA-N	0	0	180.207	0.407	10	30		ACEERN
C=CCNC(=O)[C@@H](C#N)C(=O)CC	379368348	697847460	/nfs/dbraw/zinc/84/74/60/697847460.db2.gz	NWMBWSMISRLLNK-ZETCQYMHSA-N	0	0	180.207	0.407	10	30		ACEERN
C=CCn1ccc(C=NO)nc1=O	379369284	697847644	/nfs/dbraw/zinc/84/76/44/697847644.db2.gz	DLFRXPMDWSRGRX-UHFFFAOYSA-N	0	0	179.179	0.237	10	30		ACEERN
NC(=O)CNN=CC1CCCCC1	379370427	697847991	/nfs/dbraw/zinc/84/79/91/697847991.db2.gz	GHGZFXQJGSJRHV-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
CCOCC(=O)N(CC#N)C1CC1	379369946	697848094	/nfs/dbraw/zinc/84/80/94/697848094.db2.gz	FNORQXWJIIUXRJ-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
CCOCC1(C(=O)OCC#N)CC1	379371442	697848694	/nfs/dbraw/zinc/84/86/94/697848694.db2.gz	HZFVJWYHOMFYPM-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
C=CCOCCOC(=O)C1COC1	379373310	697849674	/nfs/dbraw/zinc/84/96/74/697849674.db2.gz	LASAAMQYDFRGGR-UHFFFAOYSA-N	0	0	186.207	0.379	10	30		ACEERN
C#CCNC(=O)CCOCC1CC1	379373509	697849751	/nfs/dbraw/zinc/84/97/51/697849751.db2.gz	LKOIEEAMPKRHKQ-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C)SC	379373840	697850247	/nfs/dbraw/zinc/85/02/47/697850247.db2.gz	LXJKKBXBGRQZCQ-VIFPVBQESA-N	0	0	195.287	0.833	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C)SC	379373839	697850478	/nfs/dbraw/zinc/85/04/78/697850478.db2.gz	LXJKKBXBGRQZCQ-SECBINFHSA-N	0	0	195.287	0.833	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](C)COC	379375373	697850951	/nfs/dbraw/zinc/85/09/51/697850951.db2.gz	PGTKGKSDUOVAAI-BDAKNGLRSA-N	0	0	183.251	0.797	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](C)COC	379375376	697850999	/nfs/dbraw/zinc/85/09/99/697850999.db2.gz	PGTKGKSDUOVAAI-RKDXNWHRSA-N	0	0	183.251	0.797	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](C)COC	379375374	697851009	/nfs/dbraw/zinc/85/10/09/697851009.db2.gz	PGTKGKSDUOVAAI-DTWKUNHWSA-N	0	0	183.251	0.797	10	30		ACEERN
CC[C@@H]1CCCC1=NNCC(N)=O	379375518	697851556	/nfs/dbraw/zinc/85/15/56/697851556.db2.gz	PXACKYMRZMVFJN-SSDOTTSWSA-N	0	0	183.255	0.627	10	30		ACEERN
CC[C@H]1CCCC1=NNCC(N)=O	379375519	697851595	/nfs/dbraw/zinc/85/15/95/697851595.db2.gz	PXACKYMRZMVFJN-ZETCQYMHSA-N	0	0	183.255	0.627	10	30		ACEERN
C#CCCSc1nnc(CO)n1C	379376606	697852226	/nfs/dbraw/zinc/85/22/26/697852226.db2.gz	UFCSFBJEHWAFJP-UHFFFAOYSA-N	0	0	197.263	0.423	10	30		ACEERN
C#CCOC(=O)CCOCC1CC1	379376509	697852364	/nfs/dbraw/zinc/85/23/64/697852364.db2.gz	UCENPEGUFHQMIH-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCN(CC#CC)C(=O)CC#N	379382257	697858094	/nfs/dbraw/zinc/85/80/94/697858094.db2.gz	DVLQJZZPQVKQGJ-UHFFFAOYSA-N	0	0	174.203	0.385	10	30		ACEERN
CCOC[C@H](C)NC(=O)C=NOC	379376960	697852595	/nfs/dbraw/zinc/85/25/95/697852595.db2.gz	VQYMKDSMUWCZDN-ZETCQYMHSA-N	0	0	188.227	0.160	10	30		ACEERN
C#CCON=C(C)c1cnccn1	379378416	697854338	/nfs/dbraw/zinc/85/43/38/697854338.db2.gz	AJROWHJLCZGPFA-UHFFFAOYSA-N	0	0	175.191	0.850	10	30		ACEERN
C[C@H](C#N)OC(=O)Cc1ccon1	379378695	697854417	/nfs/dbraw/zinc/85/44/17/697854417.db2.gz	AIPXUGJIUXUMTR-ZCFIWIBFSA-N	0	0	180.163	0.672	10	30		ACEERN
C[C@@H](C#N)OC(=O)Cc1ccon1	379378690	697854524	/nfs/dbraw/zinc/85/45/24/697854524.db2.gz	AIPXUGJIUXUMTR-LURJTMIESA-N	0	0	180.163	0.672	10	30		ACEERN
C#CCN(C)CC(=O)NC(C)(C)C	379379227	697854975	/nfs/dbraw/zinc/85/49/75/697854975.db2.gz	AWGPYUDSCLRBKT-UHFFFAOYSA-N	0	0	182.267	0.466	10	30		ACEERN
COCCON=Cc1cnccn1	379379381	697854971	/nfs/dbraw/zinc/85/49/71/697854971.db2.gz	BAGYBEHMAKGUKY-UHFFFAOYSA-N	0	0	181.195	0.474	10	30		ACEERN
C#CCN(CC)C(=O)NCCC#N	379379355	697855041	/nfs/dbraw/zinc/85/50/41/697855041.db2.gz	AZMGTYUPRXSOSW-UHFFFAOYSA-N	0	0	179.223	0.565	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@@H]1OCC	379379685	697855489	/nfs/dbraw/zinc/85/54/89/697855489.db2.gz	BIQMYFRPTATFBM-YIZRAAEISA-N	0	0	182.219	0.976	10	30		ACEERN
C[C@@H](CO)NN=Cc1ccccc1	379379500	697855522	/nfs/dbraw/zinc/85/55/22/697855522.db2.gz	BWCJQXPWXZZLLV-VIFPVBQESA-N	0	0	178.235	0.991	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@H](OC)C1CC1	379379645	697855533	/nfs/dbraw/zinc/85/55/33/697855533.db2.gz	BGNMBRGUGMAVRS-VXNVDRBHSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@H]1OCC	379379684	697855554	/nfs/dbraw/zinc/85/55/54/697855554.db2.gz	BIQMYFRPTATFBM-XHNCKOQMSA-N	0	0	182.219	0.976	10	30		ACEERN
C[C@@H](C#N)COC(=O)COC(F)F	379379528	697855559	/nfs/dbraw/zinc/85/55/59/697855559.db2.gz	BZGIDXFWSUQQPK-YFKPBYRVSA-N	0	0	193.149	0.928	10	30		ACEERN
C[C@H](C#N)COC(=O)COC(F)F	379379527	697855567	/nfs/dbraw/zinc/85/55/67/697855567.db2.gz	BZGIDXFWSUQQPK-RXMQYKEDSA-N	0	0	193.149	0.928	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](OC)C1CC1	379379643	697855614	/nfs/dbraw/zinc/85/56/14/697855614.db2.gz	BGNMBRGUGMAVRS-CBAPKCEASA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@H]1OCC	379379683	697855618	/nfs/dbraw/zinc/85/56/18/697855618.db2.gz	BIQMYFRPTATFBM-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H](OC)C1CC1	379379644	697855629	/nfs/dbraw/zinc/85/56/29/697855629.db2.gz	BGNMBRGUGMAVRS-IONNQARKSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@@H](C)OC(=O)[C@@H](OC)C1CC1	379379642	697855643	/nfs/dbraw/zinc/85/56/43/697855643.db2.gz	BGNMBRGUGMAVRS-APPZFPTMSA-N	0	0	182.219	0.976	10	30		ACEERN
C[C@H](CO)NN=Cc1ccccc1	379379499	697855647	/nfs/dbraw/zinc/85/56/47/697855647.db2.gz	BWCJQXPWXZZLLV-SECBINFHSA-N	0	0	178.235	0.991	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@@H]1OCC	379379682	697855668	/nfs/dbraw/zinc/85/56/68/697855668.db2.gz	BIQMYFRPTATFBM-CIUDSAMLSA-N	0	0	182.219	0.976	10	30		ACEERN
C#CCOCCNc1ncccn1	379380139	697855977	/nfs/dbraw/zinc/85/59/77/697855977.db2.gz	DBVCEPBTVKXMNR-UHFFFAOYSA-N	0	0	177.207	0.538	10	30		ACEERN
C#CCN(CC#C)C(=O)CSC	379379828	697856089	/nfs/dbraw/zinc/85/60/89/697856089.db2.gz	CMWQHIBSIYERTJ-UHFFFAOYSA-N	0	0	181.260	0.444	10	30		ACEERN
C#CCOC(=O)C1(COC)CCC1	379380331	697856531	/nfs/dbraw/zinc/85/65/31/697856531.db2.gz	BWHDWUDDUYIWRF-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CCON=Cc1ccc(CO)o1	379380624	697856637	/nfs/dbraw/zinc/85/66/37/697856637.db2.gz	FEZVZZXVTMEBDX-UHFFFAOYSA-N	0	0	179.175	0.756	10	30		ACEERN
C[C@H](C#N)COC(=O)CSCC#N	379381206	697857049	/nfs/dbraw/zinc/85/70/49/697857049.db2.gz	GJXIJMCKEXZQLW-SSDOTTSWSA-N	0	0	198.247	0.946	10	30		ACEERN
C[C@@H](C#N)COC(=O)CSCC#N	379381207	697857164	/nfs/dbraw/zinc/85/71/64/697857164.db2.gz	GJXIJMCKEXZQLW-ZETCQYMHSA-N	0	0	198.247	0.946	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)COCC=C	379381983	697857449	/nfs/dbraw/zinc/85/74/49/697857449.db2.gz	DLARQYBDZNPFQV-SECBINFHSA-N	0	0	181.235	0.669	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)COCC=C	379381985	697857497	/nfs/dbraw/zinc/85/74/97/697857497.db2.gz	DLARQYBDZNPFQV-VIFPVBQESA-N	0	0	181.235	0.669	10	30		ACEERN
C#CCN(CC#C)CC(OC)OC	379381893	697857655	/nfs/dbraw/zinc/85/76/55/697857655.db2.gz	DIGLURQNMQBCRO-UHFFFAOYSA-N	0	0	181.235	0.174	10	30		ACEERN
C#CCCNC(=O)NC[C@H]1C[C@H]1C	379382197	697858148	/nfs/dbraw/zinc/85/81/48/697858148.db2.gz	IEZBLNLWEYUIBK-RKDXNWHRSA-N	0	0	180.251	0.965	10	30		ACEERN
C#CCCNC(=O)NC[C@@H]1C[C@H]1C	379382178	697858151	/nfs/dbraw/zinc/85/81/51/697858151.db2.gz	IEZBLNLWEYUIBK-BDAKNGLRSA-N	0	0	180.251	0.965	10	30		ACEERN
C#CCCNC(=O)NC[C@@H]1C[C@@H]1C	379382196	697858213	/nfs/dbraw/zinc/85/82/13/697858213.db2.gz	IEZBLNLWEYUIBK-IUCAKERBSA-N	0	0	180.251	0.965	10	30		ACEERN
C#CCCNC(=O)NC[C@H]1C[C@@H]1C	379382180	697858378	/nfs/dbraw/zinc/85/83/78/697858378.db2.gz	IEZBLNLWEYUIBK-DTWKUNHWSA-N	0	0	180.251	0.965	10	30		ACEERN
CC[C@@H](C)[C@H](O)C(=O)NCCC#N	379383602	697859275	/nfs/dbraw/zinc/85/92/75/697859275.db2.gz	LBFQGRABYLKZRL-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)NCCC#N	379383608	697859363	/nfs/dbraw/zinc/85/93/63/697859363.db2.gz	LBFQGRABYLKZRL-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@@H](C)[C@@H](O)C(=O)NCCC#N	379383589	697859378	/nfs/dbraw/zinc/85/93/78/697859378.db2.gz	LBFQGRABYLKZRL-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C=CCOC(=O)c1cnc(NC)s1	379383466	697859486	/nfs/dbraw/zinc/85/94/86/697859486.db2.gz	GFKHBYYAJCPHRS-UHFFFAOYSA-N	0	0	198.247	0.950	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)NCCC#N	379383595	697859576	/nfs/dbraw/zinc/85/95/76/697859576.db2.gz	LBFQGRABYLKZRL-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
C#CCCNC(=O)COCCC=C	379384882	697860670	/nfs/dbraw/zinc/86/06/70/697860670.db2.gz	QKXZHHVBWKLSEP-UHFFFAOYSA-N	0	0	181.235	0.719	10	30		ACEERN
C=CCCC(=O)O[C@H]1CNC(=O)C1	379385853	697861391	/nfs/dbraw/zinc/86/13/91/697861391.db2.gz	VRBZNZRXNGIPDJ-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
COCC(C)N=Nc1ccncc1	379387560	697863085	/nfs/dbraw/zinc/86/30/85/697863085.db2.gz	HROBVAQCLUZCQK-UHFFFAOYSA-N	0	0	179.223	0.938	10	30		ACEERN
C[C@@H]1CCCC(=NNCC(N)=O)C1	379387731	697863229	/nfs/dbraw/zinc/86/32/29/697863229.db2.gz	ICFLWQYXLXIXIC-SSDOTTSWSA-N	0	0	183.255	0.627	10	30		ACEERN
CC#CCCOC(=O)CC(=O)NC	379387720	697863300	/nfs/dbraw/zinc/86/33/00/697863300.db2.gz	IBTKIFINRBCDHC-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
C[C@H]1CCCC(=NNCC(N)=O)C1	379387732	697863305	/nfs/dbraw/zinc/86/33/05/697863305.db2.gz	ICFLWQYXLXIXIC-ZETCQYMHSA-N	0	0	183.255	0.627	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1CNC(=O)C1	379388983	697864825	/nfs/dbraw/zinc/86/48/25/697864825.db2.gz	KQPNPWXFFWBKIJ-ZETCQYMHSA-N	0	0	183.207	0.242	10	30		ACEERN
C=C(C)COC(=O)[C@H]1CNC(=O)C1	379388982	697864829	/nfs/dbraw/zinc/86/48/29/697864829.db2.gz	KQPNPWXFFWBKIJ-SSDOTTSWSA-N	0	0	183.207	0.242	10	30		ACEERN
C=C(C)COC(=O)[C@H]1CCC(=O)O1	379389452	697865277	/nfs/dbraw/zinc/86/52/77/697865277.db2.gz	LPCDKLUXEZMWOX-SSDOTTSWSA-N	0	0	184.191	0.811	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1CCC(=O)O1	379389453	697865280	/nfs/dbraw/zinc/86/52/80/697865280.db2.gz	LPCDKLUXEZMWOX-ZETCQYMHSA-N	0	0	184.191	0.811	10	30		ACEERN
CON=C(C)Cn1ccccc1=O	379389710	697865289	/nfs/dbraw/zinc/86/52/89/697865289.db2.gz	MDANKXAQFNXVIH-UHFFFAOYSA-N	0	0	180.207	0.871	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1CC1(C)C	379389902	697865309	/nfs/dbraw/zinc/86/53/09/697865309.db2.gz	MOWOVTIWKQNEKW-SFYZADRCSA-N	0	0	183.251	0.696	10	30		ACEERN
COC[C@@H](C)C=NN[C@H](C)COC	379390284	697865693	/nfs/dbraw/zinc/86/56/93/697865693.db2.gz	NKWDCMMRVLMYTA-DTWKUNHWSA-N	0	0	188.271	0.879	10	30		ACEERN
COC[C@H](C)C=NN[C@H](C)COC	379390286	697865742	/nfs/dbraw/zinc/86/57/42/697865742.db2.gz	NKWDCMMRVLMYTA-RKDXNWHRSA-N	0	0	188.271	0.879	10	30		ACEERN
COC[C@@H](C)C=NN[C@@H](C)COC	379390285	697865757	/nfs/dbraw/zinc/86/57/57/697865757.db2.gz	NKWDCMMRVLMYTA-IUCAKERBSA-N	0	0	188.271	0.879	10	30		ACEERN
COC[C@H](C)NN=C[C@@H](C)COC	379390283	697865774	/nfs/dbraw/zinc/86/57/74/697865774.db2.gz	NKWDCMMRVLMYTA-BDAKNGLRSA-N	0	0	188.271	0.879	10	30		ACEERN
C#CCOCCC(=O)O[C@H](C)C#C	379391498	697866583	/nfs/dbraw/zinc/86/65/83/697866583.db2.gz	PSUDDAMJDHHWID-SECBINFHSA-N	0	0	180.203	0.591	10	30		ACEERN
C#CCOCCC(=O)O[C@@H](C)C#C	379391499	697866918	/nfs/dbraw/zinc/86/69/18/697866918.db2.gz	PSUDDAMJDHHWID-VIFPVBQESA-N	0	0	180.203	0.591	10	30		ACEERN
C#CCOCCC(=O)N1CC(C)C1	379392211	697867980	/nfs/dbraw/zinc/86/79/80/697867980.db2.gz	RJAWVFVAFQVNFK-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CCCNC(=O)C(=O)C(C)(C)C	379392622	697868251	/nfs/dbraw/zinc/86/82/51/697868251.db2.gz	SFEHZEVPKAJWII-UHFFFAOYSA-N	0	0	181.235	0.741	10	30		ACEERN
CC(C)[C@H](O)CC(=O)O[C@@H](C)C#N	379393479	697868819	/nfs/dbraw/zinc/86/88/19/697868819.db2.gz	UVFGFWJBTXPGNT-JGVFFNPUSA-N	0	0	185.223	0.849	10	30		ACEERN
C(=NN[C@H]1CCOC1)c1ccoc1	379393297	697868932	/nfs/dbraw/zinc/86/89/32/697868932.db2.gz	UJUQOHCOQJHAGG-VIFPVBQESA-N	0	0	180.207	0.992	10	30		ACEERN
C(=NN[C@@H]1CCOC1)c1ccoc1	379393296	697868958	/nfs/dbraw/zinc/86/89/58/697868958.db2.gz	UJUQOHCOQJHAGG-SECBINFHSA-N	0	0	180.207	0.992	10	30		ACEERN
CC(C)[C@H](O)CC(=O)O[C@H](C)C#N	379393478	697868981	/nfs/dbraw/zinc/86/89/81/697868981.db2.gz	UVFGFWJBTXPGNT-HTQZYQBOSA-N	0	0	185.223	0.849	10	30		ACEERN
C#CCCNC(=O)C[C@H](O)C(C)C	379393730	697869314	/nfs/dbraw/zinc/86/93/14/697869314.db2.gz	VLXOMXWWSTYQHZ-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCCNC(=O)C[C@@H](O)C(C)C	379393729	697869335	/nfs/dbraw/zinc/86/93/35/697869335.db2.gz	VLXOMXWWSTYQHZ-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](C)OC(=O)CN(C)C(C)=O	379394306	697869607	/nfs/dbraw/zinc/86/96/07/697869607.db2.gz	XANXOAOLQJKCGZ-SSDOTTSWSA-N	0	0	183.207	0.030	10	30		ACEERN
C#C[C@H](C)OC(=O)CN(C)C(C)=O	379394307	697869864	/nfs/dbraw/zinc/86/98/64/697869864.db2.gz	XANXOAOLQJKCGZ-ZETCQYMHSA-N	0	0	183.207	0.030	10	30		ACEERN
C=CCCOC(=O)[C@@H](C)NC(C)=O	379395209	697870293	/nfs/dbraw/zinc/87/02/93/697870293.db2.gz	YVDDZRMKKCPOBA-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
CCN(CC#N)C(=O)/C=C\COC	379395669	697870833	/nfs/dbraw/zinc/87/08/33/697870833.db2.gz	AXAVLDVJWJWEMV-PLNGDYQASA-N	0	0	182.223	0.561	10	30		ACEERN
CC1(C)CCCC1=NNCC(N)=O	379395601	697870942	/nfs/dbraw/zinc/87/09/42/697870942.db2.gz	BRGDKIMMWBQIES-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
C=CCCC(=O)N(C)[C@@H](C)C(N)=O	379395621	697871001	/nfs/dbraw/zinc/87/10/01/697871001.db2.gz	BRPIANMDACIOML-ZETCQYMHSA-N	0	0	184.239	0.285	10	30		ACEERN
CON=CC(=O)N[C@H](C#N)C(C)C	379395739	697871017	/nfs/dbraw/zinc/87/10/17/697871017.db2.gz	BWYUQBZDZXHJFO-SSDOTTSWSA-N	0	0	183.211	0.283	10	30		ACEERN
CON=CC(=O)N[C@@H](C#N)C(C)C	379395741	697871124	/nfs/dbraw/zinc/87/11/24/697871124.db2.gz	BWYUQBZDZXHJFO-ZETCQYMHSA-N	0	0	183.211	0.283	10	30		ACEERN
CON=CC(=O)N(C)CC(F)(F)F	379396532	697871572	/nfs/dbraw/zinc/87/15/72/697871572.db2.gz	HTGAHEHCYSIRCA-UHFFFAOYSA-N	0	0	198.144	0.639	10	30		ACEERN
C#CCN(CC#C)C(=O)CCOC	379396673	697871581	/nfs/dbraw/zinc/87/15/81/697871581.db2.gz	IQPIRXMVYQVSRR-UHFFFAOYSA-N	0	0	179.219	0.118	10	30		ACEERN
C=CCN(C(=O)C=NOC)C1CC1	379396557	697871654	/nfs/dbraw/zinc/87/16/54/697871654.db2.gz	HWLOPDYVGSGLIS-UHFFFAOYSA-N	0	0	182.223	0.796	10	30		ACEERN
CC(=O)OC(C)(C)C(=O)OCC#N	379397315	697872383	/nfs/dbraw/zinc/87/23/83/697872383.db2.gz	DRTSMFQKJCREOI-UHFFFAOYSA-N	0	0	185.179	0.395	10	30		ACEERN
C[C@H]1CC(=[NH+]n2cnnc2)CCO1	379398899	697874022	/nfs/dbraw/zinc/87/40/22/697874022.db2.gz	FZAGNMDPFPJPFS-ZETCQYMHSA-N	0	0	180.211	0.681	10	30		ACEERN
C#CCN(CC#N)CC#CCOC	379399625	697874456	/nfs/dbraw/zinc/87/44/56/697874456.db2.gz	HKDUCYALOFLKEZ-UHFFFAOYSA-N	0	0	176.219	0.095	10	30		ACEERN
COCCN(C)N=C1CCO[C@H]1C	379399527	697874474	/nfs/dbraw/zinc/87/44/74/697874474.db2.gz	HDHOJBGVJGINLR-QMMMGPOBSA-N	0	0	186.255	0.729	10	30		ACEERN
CC(=NNCC(N)=O)c1cccs1	379399290	697874482	/nfs/dbraw/zinc/87/44/82/697874482.db2.gz	GSTOFRWZLVJJDF-UHFFFAOYSA-N	0	0	197.263	0.547	10	30		ACEERN
COCCN(C)N=C1CCO[C@@H]1C	379399526	697874568	/nfs/dbraw/zinc/87/45/68/697874568.db2.gz	HDHOJBGVJGINLR-MRVPVSSYSA-N	0	0	186.255	0.729	10	30		ACEERN
COCCON=Cc1cnn(C)c1	379399303	697874637	/nfs/dbraw/zinc/87/46/37/697874637.db2.gz	GTPDLNYCIOWOHG-UHFFFAOYSA-N	0	0	183.211	0.417	10	30		ACEERN
C#CCON=C(C)c1ccnn1C	379399346	697874706	/nfs/dbraw/zinc/87/47/06/697874706.db2.gz	GWFGXXXKHUKHFM-UHFFFAOYSA-N	0	0	177.207	0.794	10	30		ACEERN
COC[C@@H](C)C=NN[C@@H]1CCOC1	379400136	697874985	/nfs/dbraw/zinc/87/49/85/697874985.db2.gz	ICLGLDLPRFXHQH-DTWKUNHWSA-N	0	0	186.255	0.633	10	30		ACEERN
COC[C@@H](C)C=NN[C@H]1CCOC1	379400137	697875073	/nfs/dbraw/zinc/87/50/73/697875073.db2.gz	ICLGLDLPRFXHQH-IUCAKERBSA-N	0	0	186.255	0.633	10	30		ACEERN
CC(=NNCC(F)F)c1cn[nH]c1	379400621	697875227	/nfs/dbraw/zinc/87/52/27/697875227.db2.gz	JAVFUHSXCZJHQE-UHFFFAOYSA-N	0	0	188.181	0.988	10	30		ACEERN
COC[C@H](C)C=NN[C@H]1CCOC1	379400035	697875330	/nfs/dbraw/zinc/87/53/30/697875330.db2.gz	ICLGLDLPRFXHQH-BDAKNGLRSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)NOCCCOC	379400651	697875308	/nfs/dbraw/zinc/87/53/08/697875308.db2.gz	JCJGKGKLVOCPCK-UHFFFAOYSA-N	0	0	188.227	0.440	10	30		ACEERN
COC[C@H](C)C=NN[C@@H]1CCOC1	379400138	697875313	/nfs/dbraw/zinc/87/53/13/697875313.db2.gz	ICLGLDLPRFXHQH-RKDXNWHRSA-N	0	0	186.255	0.633	10	30		ACEERN
CC(C)CNN=Cc1nccn1C	379401271	697875641	/nfs/dbraw/zinc/87/56/41/697875641.db2.gz	KLYJLHUYZFFOJD-UHFFFAOYSA-N	0	0	180.255	1.000	10	30		ACEERN
C#CCCNC(=O)NCCCOC	379400765	697875646	/nfs/dbraw/zinc/87/56/46/697875646.db2.gz	JIXDNHJYJCUWOK-UHFFFAOYSA-N	0	0	184.239	0.345	10	30		ACEERN
C#CCCNC(=O)CCOC(C)C	379401802	697876523	/nfs/dbraw/zinc/87/65/23/697876523.db2.gz	LOKUTSZVUIJTFT-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
COCCN(C)N=C[C@@H](C)COC	379402405	697877090	/nfs/dbraw/zinc/87/70/90/697877090.db2.gz	MYRFIRVPMDKWGW-SECBINFHSA-N	0	0	188.271	0.833	10	30		ACEERN
C#CCCNC(=O)[C@@H](OC)C1CC1	379402287	697876909	/nfs/dbraw/zinc/87/69/09/697876909.db2.gz	MSKIKAQKWWVNJT-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
C=CCOC(=O)[C@H]1C[C@@H]1C(=O)OC	379402182	697876968	/nfs/dbraw/zinc/87/69/68/697876968.db2.gz	MMLNPOGPJWUBNY-BQBZGAKWSA-N	0	0	184.191	0.525	10	30		ACEERN
COCCN(C)N=C[C@H](C)COC	379402406	697877045	/nfs/dbraw/zinc/87/70/45/697877045.db2.gz	MYRFIRVPMDKWGW-VIFPVBQESA-N	0	0	188.271	0.833	10	30		ACEERN
C=CCOC(=O)[C@@H]1C[C@@H]1C(=O)OC	379402183	697877073	/nfs/dbraw/zinc/87/70/73/697877073.db2.gz	MMLNPOGPJWUBNY-NKWVEPMBSA-N	0	0	184.191	0.525	10	30		ACEERN
C#CCCNC(=O)[C@H](OC)C1CC1	379402286	697876998	/nfs/dbraw/zinc/87/69/98/697876998.db2.gz	MSKIKAQKWWVNJT-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
C=CCOC(=O)[C@@H]1C[C@H]1C(=O)OC	379402184	697877100	/nfs/dbraw/zinc/87/71/00/697877100.db2.gz	MMLNPOGPJWUBNY-RNFRBKRXSA-N	0	0	184.191	0.525	10	30		ACEERN
C#CCCNC(=O)C(C)(C)COC	379403301	697877921	/nfs/dbraw/zinc/87/79/21/697877921.db2.gz	OXHVNSOCYDMFOZ-UHFFFAOYSA-N	0	0	183.251	0.799	10	30		ACEERN
CON=CC(=O)N1CCCCCO1	379403379	697878198	/nfs/dbraw/zinc/87/81/98/697878198.db2.gz	PFMJBSDFLRGAGB-UHFFFAOYSA-N	0	0	186.211	0.563	10	30		ACEERN
C#CC(=O)N(C)[C@H](CO)CC(C)C	379403861	697878575	/nfs/dbraw/zinc/87/85/75/697878575.db2.gz	QGXJIKQOFTVPKH-VIFPVBQESA-N	0	0	183.251	0.485	10	30		ACEERN
C#CC(=O)N(C)[C@@H](CO)CC(C)C	379403860	697878804	/nfs/dbraw/zinc/87/88/04/697878804.db2.gz	QGXJIKQOFTVPKH-SECBINFHSA-N	0	0	183.251	0.485	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H]1OCC	379406126	697880675	/nfs/dbraw/zinc/88/06/75/697880675.db2.gz	VQJUZDNEDMPMTF-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H]1OCC	379406123	697880732	/nfs/dbraw/zinc/88/07/32/697880732.db2.gz	VQJUZDNEDMPMTF-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@@H]1OCC	379406125	697880924	/nfs/dbraw/zinc/88/09/24/697880924.db2.gz	VQJUZDNEDMPMTF-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@H]1OCC	379406124	697881041	/nfs/dbraw/zinc/88/10/41/697881041.db2.gz	VQJUZDNEDMPMTF-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@H](C#N)COC(=O)C1=COCC1	379407174	697881976	/nfs/dbraw/zinc/88/19/76/697881976.db2.gz	YFUQKIKKSGLUEW-SSDOTTSWSA-N	0	0	181.191	0.993	10	30		ACEERN
C[C@@H](C#N)COC(=O)C1=COCC1	379407175	697882011	/nfs/dbraw/zinc/88/20/11/697882011.db2.gz	YFUQKIKKSGLUEW-ZETCQYMHSA-N	0	0	181.191	0.993	10	30		ACEERN
C[C@@H](C#N)COC(=O)C1(C)COC1	379407146	697882052	/nfs/dbraw/zinc/88/20/52/697882052.db2.gz	YDNXIPLCJCWSDN-ZETCQYMHSA-N	0	0	183.207	0.726	10	30		ACEERN
C[C@H](C#N)COC(=O)C1(C)COC1	379407145	697882067	/nfs/dbraw/zinc/88/20/67/697882067.db2.gz	YDNXIPLCJCWSDN-SSDOTTSWSA-N	0	0	183.207	0.726	10	30		ACEERN
C=C(C)CNN=Cc1cn(C)cn1	379406833	697882145	/nfs/dbraw/zinc/88/21/45/697882145.db2.gz	XHTXSZUCMRUNTN-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
CC#CCOC(=O)[C@@H](C)NC(C)=O	379407490	697882637	/nfs/dbraw/zinc/88/26/37/697882637.db2.gz	YTVVYTMYUPVJOR-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
COC[C@@H](C)C=NN1CCOCC1	379407561	697882739	/nfs/dbraw/zinc/88/27/39/697882739.db2.gz	YYFHPCYLFVQRQA-VIFPVBQESA-N	0	0	186.255	0.587	10	30		ACEERN
COC[C@H](C)C=NN1CCOCC1	379407560	697882781	/nfs/dbraw/zinc/88/27/81/697882781.db2.gz	YYFHPCYLFVQRQA-SECBINFHSA-N	0	0	186.255	0.587	10	30		ACEERN
CC(=NNCC(N)=O)c1ccsc1	379407681	697883311	/nfs/dbraw/zinc/88/33/11/697883311.db2.gz	ZGFPAVSUSAEYFM-UHFFFAOYSA-N	0	0	197.263	0.547	10	30		ACEERN
C[C@H](O)[C@H](C)NC(=O)CCCC#N	379408399	697883614	/nfs/dbraw/zinc/88/36/14/697883614.db2.gz	AWOFLJMRMMBUPW-YUMQZZPRSA-N	0	0	184.239	0.566	10	30		ACEERN
C[C@@H](O)[C@@H](C)NC(=O)CCCC#N	379408396	697883664	/nfs/dbraw/zinc/88/36/64/697883664.db2.gz	AWOFLJMRMMBUPW-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
C[C@H](O)[C@@H](C)NC(=O)CCCC#N	379408398	697883667	/nfs/dbraw/zinc/88/36/67/697883667.db2.gz	AWOFLJMRMMBUPW-SFYZADRCSA-N	0	0	184.239	0.566	10	30		ACEERN
C[C@H](NC(=O)CCCC#N)[C@@H](C)O	379408397	697883756	/nfs/dbraw/zinc/88/37/56/697883756.db2.gz	AWOFLJMRMMBUPW-JGVFFNPUSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H](C)OC	379409277	697884224	/nfs/dbraw/zinc/88/42/24/697884224.db2.gz	CONNFVDSZSPSBA-SECBINFHSA-N	0	0	179.219	0.116	10	30		ACEERN
CC#CCOC(=O)Cn1cccn1	379409156	697884327	/nfs/dbraw/zinc/88/43/27/697884327.db2.gz	CGKVMVCJARRILN-UHFFFAOYSA-N	0	0	178.191	0.450	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@H](C)OC	379409278	697884436	/nfs/dbraw/zinc/88/44/36/697884436.db2.gz	CONNFVDSZSPSBA-VIFPVBQESA-N	0	0	179.219	0.116	10	30		ACEERN
CON=CC(=O)N1CCC=C(F)C1	379408820	697884547	/nfs/dbraw/zinc/88/45/47/697884547.db2.gz	BRTMIGJCOZKSBL-UHFFFAOYSA-N	0	0	186.186	0.704	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCO[C@@H]1C	379409801	697884769	/nfs/dbraw/zinc/88/47/69/697884769.db2.gz	DQAJPMDMIBACGZ-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
COCCON=C1C(=O)OC[C@@H]1C	379409891	697884839	/nfs/dbraw/zinc/88/48/39/697884839.db2.gz	DVVAMFLINSPJFK-LURJTMIESA-N	0	0	187.195	0.198	10	30		ACEERN
COCCON=C1C(=O)OC[C@H]1C	379409892	697884853	/nfs/dbraw/zinc/88/48/53/697884853.db2.gz	DVVAMFLINSPJFK-ZCFIWIBFSA-N	0	0	187.195	0.198	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCO[C@@H]1C	379409798	697884889	/nfs/dbraw/zinc/88/48/89/697884889.db2.gz	DQAJPMDMIBACGZ-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
CON=CC(=O)N1CCC[C@@H]2C[C@@H]21	379409663	697884900	/nfs/dbraw/zinc/88/49/00/697884900.db2.gz	DKEFJWAQBQTSAT-SFYZADRCSA-N	0	0	182.223	0.630	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCO[C@H]1C	379409800	697884911	/nfs/dbraw/zinc/88/49/11/697884911.db2.gz	DQAJPMDMIBACGZ-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC(=O)OCC	379409698	697884927	/nfs/dbraw/zinc/88/49/27/697884927.db2.gz	DMFLGOCSDFMEHB-SSDOTTSWSA-N	0	0	183.207	0.078	10	30		ACEERN
CON=CC(=O)N1CCC[C@H]2C[C@H]21	379409662	697885028	/nfs/dbraw/zinc/88/50/28/697885028.db2.gz	DKEFJWAQBQTSAT-JGVFFNPUSA-N	0	0	182.223	0.630	10	30		ACEERN
C#C[C@H](C)NC(=O)CC(=O)OCC	379409699	697885050	/nfs/dbraw/zinc/88/50/50/697885050.db2.gz	DMFLGOCSDFMEHB-ZETCQYMHSA-N	0	0	183.207	0.078	10	30		ACEERN
C#CCCOC(=O)[C@@H]1CCO[C@H]1C	379409799	697885158	/nfs/dbraw/zinc/88/51/58/697885158.db2.gz	DQAJPMDMIBACGZ-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCOC(=O)c1snnc1CC	379410028	697885384	/nfs/dbraw/zinc/88/53/84/697885384.db2.gz	FGAPXUZVYVCRPE-UHFFFAOYSA-N	0	0	196.231	0.891	10	30		ACEERN
C#CC(=O)N[C@H](CO)CC(C)(C)C	379410440	697885389	/nfs/dbraw/zinc/88/53/89/697885389.db2.gz	GADZPCRFMIEPOL-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cc[nH]n1	379410293	697885603	/nfs/dbraw/zinc/88/56/03/697885603.db2.gz	FSKBJQCAPJIPSE-ZETCQYMHSA-N	0	0	177.211	0.635	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CC(C)(C)C	379410439	697885664	/nfs/dbraw/zinc/88/56/64/697885664.db2.gz	GADZPCRFMIEPOL-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cc[nH]n1	379410292	697885740	/nfs/dbraw/zinc/88/57/40/697885740.db2.gz	FSKBJQCAPJIPSE-SSDOTTSWSA-N	0	0	177.211	0.635	10	30		ACEERN
C=C(C)CNN=Cc1ccnn1C	379410571	697886158	/nfs/dbraw/zinc/88/61/58/697886158.db2.gz	GHSLLWUELQIELV-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
CCCOC(=O)[C@H](C)N(C)CC#N	379410806	697886208	/nfs/dbraw/zinc/88/62/08/697886208.db2.gz	GWQOPRNMTNGZEX-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCCOC(=O)[C@@H](C)N(C)CC#N	379410805	697886241	/nfs/dbraw/zinc/88/62/41/697886241.db2.gz	GWQOPRNMTNGZEX-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
C#CC(=O)N(C)[C@@H](C)C(=O)OCC	379410495	697886255	/nfs/dbraw/zinc/88/62/55/697886255.db2.gz	GEFIEGLTXZMDED-ZETCQYMHSA-N	0	0	183.207	0.030	10	30		ACEERN
C#CCONC(=O)C[C@@H](C)COC	379410977	697886515	/nfs/dbraw/zinc/88/65/15/697886515.db2.gz	HDZIFIFFIKXILE-MRVPVSSYSA-N	0	0	185.223	0.340	10	30		ACEERN
C#CCONC(=O)C[C@H](C)COC	379410978	697886743	/nfs/dbraw/zinc/88/67/43/697886743.db2.gz	HDZIFIFFIKXILE-QMMMGPOBSA-N	0	0	185.223	0.340	10	30		ACEERN
C#CCN(C)C(=O)C[C@@H]1CCOC1	379411466	697886989	/nfs/dbraw/zinc/88/69/89/697886989.db2.gz	IFCJODGMIISVFX-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
CON=CC(=O)N1C[C@@H]2CCC[C@@H]21	379411496	697887140	/nfs/dbraw/zinc/88/71/40/697887140.db2.gz	IHBYHEPEZVSVBL-YUMQZZPRSA-N	0	0	182.223	0.630	10	30		ACEERN
CON=CC(=O)N1C[C@H]2CCC[C@H]21	379411493	697887251	/nfs/dbraw/zinc/88/72/51/697887251.db2.gz	IHBYHEPEZVSVBL-HTQZYQBOSA-N	0	0	182.223	0.630	10	30		ACEERN
CON=CC(=O)N1C[C@@H]2CCC[C@H]21	379411494	697887334	/nfs/dbraw/zinc/88/73/34/697887334.db2.gz	IHBYHEPEZVSVBL-JGVFFNPUSA-N	0	0	182.223	0.630	10	30		ACEERN
CON=CC(=O)N1C[C@H]2CCC[C@@H]21	379411495	697887363	/nfs/dbraw/zinc/88/73/63/697887363.db2.gz	IHBYHEPEZVSVBL-SFYZADRCSA-N	0	0	182.223	0.630	10	30		ACEERN
C=C(C)CN(C)CC(=O)N(C)OC	379411967	697887651	/nfs/dbraw/zinc/88/76/51/697887651.db2.gz	JGQWDAJVWLBEOG-UHFFFAOYSA-N	0	0	186.255	0.514	10	30		ACEERN
CC[C@H](O)CNN=Cc1ccoc1	379412772	697888439	/nfs/dbraw/zinc/88/84/39/697888439.db2.gz	KWIGVBPOXWOIPK-VIFPVBQESA-N	0	0	182.223	0.974	10	30		ACEERN
CC[C@@H](O)CNN=Cc1ccoc1	379412771	697888445	/nfs/dbraw/zinc/88/84/45/697888445.db2.gz	KWIGVBPOXWOIPK-SECBINFHSA-N	0	0	182.223	0.974	10	30		ACEERN
C#CCCNC(=O)COCCCC	379413772	697889293	/nfs/dbraw/zinc/88/92/93/697889293.db2.gz	MLOXNONLPVOATJ-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
COCCCC=NN(C)CCOC	379416250	697891920	/nfs/dbraw/zinc/89/19/20/697891920.db2.gz	RIRJABIADQRVJO-UHFFFAOYSA-N	0	0	188.271	0.977	10	30		ACEERN
C#CCCNC(=O)CCCCOC	379417684	697892743	/nfs/dbraw/zinc/89/27/43/697892743.db2.gz	VAZIQKOZXKRVJL-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
C#CCCNC(C)(C)C(=O)OCC	379418798	697894015	/nfs/dbraw/zinc/89/40/15/697894015.db2.gz	WSPDNHSPLAMODZ-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCN(CC#C)S(=O)(=O)CCC	379420172	697896017	/nfs/dbraw/zinc/89/60/17/697896017.db2.gz	ZVGCBGMFKLTLEG-UHFFFAOYSA-N	0	0	199.275	0.295	10	30		ACEERN
C#CCCCNC(=O)Cn1ccnc1	379592527	697903006	/nfs/dbraw/zinc/90/30/06/697903006.db2.gz	YYYBMXDFLFMNMN-UHFFFAOYSA-N	0	0	191.234	0.413	10	30		ACEERN
C#CCN(CC)C(=O)Cn1ccnc1	379592549	697903234	/nfs/dbraw/zinc/90/32/34/697903234.db2.gz	ZAYYJDOJHUNVJT-UHFFFAOYSA-N	0	0	191.234	0.365	10	30		ACEERN
C#CC(=O)N(C[C@@H](C)C#N)C1CC1	381833821	697914115	/nfs/dbraw/zinc/91/41/15/697914115.db2.gz	FVHGKWYLXOKGHD-QMMMGPOBSA-N	0	0	176.219	0.770	10	30		ACEERN
N#CC1(CNCc2cncnc2)CC1	379621004	697906124	/nfs/dbraw/zinc/90/61/24/697906124.db2.gz	FIPVARMSTYIBOB-UHFFFAOYSA-N	0	0	188.234	0.870	10	30		ACEERN
C#CCN(CC#N)C(=O)c1ccncc1	379713738	697909944	/nfs/dbraw/zinc/90/99/44/697909944.db2.gz	AXGQNIIXSACRKK-UHFFFAOYSA-N	0	0	199.213	0.681	10	30		ACEERN
C#CCCNc1ncnc2nccnc12	379780500	697909869	/nfs/dbraw/zinc/90/98/69/697909869.db2.gz	FUJXBNGTWKYHOM-UHFFFAOYSA-N	0	0	199.217	0.855	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1C[C@H]2C[C@H]2C1	380412343	697912372	/nfs/dbraw/zinc/91/23/72/697912372.db2.gz	DYEYVKWVVIBHHF-YIZRAAEISA-N	0	0	181.235	0.666	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCC[C@H]1O	381844140	697913936	/nfs/dbraw/zinc/91/39/36/697913936.db2.gz	MNOLIZAULOKOEO-HTQZYQBOSA-N	0	0	170.208	0.877	10	30		ACEERN
C#CC(=O)N(C[C@H](C)C#N)C1CC1	381833816	697914013	/nfs/dbraw/zinc/91/40/13/697914013.db2.gz	FVHGKWYLXOKGHD-MRVPVSSYSA-N	0	0	176.219	0.770	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCC[C@@H]1O	381844146	697914104	/nfs/dbraw/zinc/91/41/04/697914104.db2.gz	MNOLIZAULOKOEO-SFYZADRCSA-N	0	0	170.208	0.877	10	30		ACEERN
C=CCOC(=O)[C@H]1CCC[C@H]1O	381844144	697914151	/nfs/dbraw/zinc/91/41/51/697914151.db2.gz	MNOLIZAULOKOEO-JGVFFNPUSA-N	0	0	170.208	0.877	10	30		ACEERN
C=CCOC(=O)[C@H]1CCC[C@@H]1O	381844148	697914222	/nfs/dbraw/zinc/91/42/22/697914222.db2.gz	MNOLIZAULOKOEO-YUMQZZPRSA-N	0	0	170.208	0.877	10	30		ACEERN
C#CCCNC(=S)NCCOC	381850841	697914463	/nfs/dbraw/zinc/91/44/63/697914463.db2.gz	QCOMBOFQLWKGDV-UHFFFAOYSA-N	0	0	186.280	0.120	10	30		ACEERN
C#C[C@@H](C)OC(=O)CSCC#N	381847905	697914519	/nfs/dbraw/zinc/91/45/19/697914519.db2.gz	IOCMEUZSHXGVSS-SSDOTTSWSA-N	0	0	183.232	0.808	10	30		ACEERN
C[C@H](C#N)OC(=O)COC(F)F	381847007	697914563	/nfs/dbraw/zinc/91/45/63/697914563.db2.gz	HXPFPPJWMFIXET-SCSAIBSYSA-N	0	0	179.122	0.681	10	30		ACEERN
C#C[C@H](C)OC(=O)CSCC#N	381847970	697914608	/nfs/dbraw/zinc/91/46/08/697914608.db2.gz	IOCMEUZSHXGVSS-ZETCQYMHSA-N	0	0	183.232	0.808	10	30		ACEERN
C[C@@H](C#N)OC(=O)COC(F)F	381847002	697914708	/nfs/dbraw/zinc/91/47/08/697914708.db2.gz	HXPFPPJWMFIXET-BYPYZUCNSA-N	0	0	179.122	0.681	10	30		ACEERN
C#CCCNC(=O)N(C)CCOC	381859908	697915279	/nfs/dbraw/zinc/91/52/79/697915279.db2.gz	WFXINKQZENEGET-UHFFFAOYSA-N	0	0	184.239	0.298	10	30		ACEERN
C=CCON=C(N)Cn1cccn1	381871622	697915617	/nfs/dbraw/zinc/91/56/17/697915617.db2.gz	XXNLMTVMLUGDLI-UHFFFAOYSA-N	0	0	180.211	0.568	10	30		ACEERN
C#CCCCC(=O)N(C)CCCO	381872605	697915751	/nfs/dbraw/zinc/91/57/51/697915751.db2.gz	YUZGBPZNIZYVEL-UHFFFAOYSA-N	0	0	183.251	0.631	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(CC)COC1	381903802	697915756	/nfs/dbraw/zinc/91/57/56/697915756.db2.gz	DFCGSNWCUHVJOK-MRVPVSSYSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(CC)COC1	381903804	697915774	/nfs/dbraw/zinc/91/57/74/697915774.db2.gz	DFCGSNWCUHVJOK-QMMMGPOBSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCCNC(=O)NOCC(F)F	381943876	697916632	/nfs/dbraw/zinc/91/66/32/697916632.db2.gz	XSBZGKOGZFNCCV-UHFFFAOYSA-N	0	0	192.165	0.506	10	30		ACEERN
C[C@H]1C[C@H]1CN=Nc1cnnn1C	382005770	697916921	/nfs/dbraw/zinc/91/69/21/697916921.db2.gz	AYZZPRZEZZQTGA-BQBZGAKWSA-N	0	0	179.227	0.869	10	30		ACEERN
C[C@@H]1C[C@H]1CN=Nc1cnnn1C	382005774	697916973	/nfs/dbraw/zinc/91/69/73/697916973.db2.gz	AYZZPRZEZZQTGA-RQJHMYQMSA-N	0	0	179.227	0.869	10	30		ACEERN
C[C@H]1C[C@@H]1CN=Nc1cnnn1C	382005771	697917031	/nfs/dbraw/zinc/91/70/31/697917031.db2.gz	AYZZPRZEZZQTGA-NKWVEPMBSA-N	0	0	179.227	0.869	10	30		ACEERN
CON=C(C)c1cnnn1C	382007089	697917041	/nfs/dbraw/zinc/91/70/41/697917041.db2.gz	BKRBLSXQDWGJDU-UHFFFAOYSA-N	0	0	154.173	0.186	10	30		ACEERN
N#CCN(C(=O)C(F)F)C1CC1	381993505	697917095	/nfs/dbraw/zinc/91/70/95/697917095.db2.gz	HEMDOGDQTQGBJT-UHFFFAOYSA-N	0	0	174.150	0.766	10	30		ACEERN
CCC(=NNCCO)C1CC1	382007097	697917161	/nfs/dbraw/zinc/91/71/61/697917161.db2.gz	BLMRIYQVTHHUOD-UHFFFAOYSA-N	0	0	156.229	0.744	10	30		ACEERN
C[C@@H]1C[C@@H]1CN=Nc1cnnn1C	382005772	697917191	/nfs/dbraw/zinc/91/71/91/697917191.db2.gz	AYZZPRZEZZQTGA-RNFRBKRXSA-N	0	0	179.227	0.869	10	30		ACEERN
CCC(C)=NNC[C@@H](C)O	382096139	697917855	/nfs/dbraw/zinc/91/78/55/697917855.db2.gz	DTTCVUFTBAFIPO-SSDOTTSWSA-N	0	0	144.218	0.743	10	30		ACEERN
C#CCON=C(C)Cn1cccn1	382105283	697917939	/nfs/dbraw/zinc/91/79/39/697917939.db2.gz	ICPQNGZNSFUCMW-UHFFFAOYSA-N	0	0	177.207	0.909	10	30		ACEERN
CC(C)CON=Cc1cnn(C)n1	382097570	697918021	/nfs/dbraw/zinc/91/80/21/697918021.db2.gz	FGXCCTIJNFXRNL-UHFFFAOYSA-N	0	0	182.227	0.822	10	30		ACEERN
CCC(C)=NNC[C@H](C)O	382096141	697918105	/nfs/dbraw/zinc/91/81/05/697918105.db2.gz	DTTCVUFTBAFIPO-ZETCQYMHSA-N	0	0	144.218	0.743	10	30		ACEERN
COCCON=C(C)CCCO	382099237	697918144	/nfs/dbraw/zinc/91/81/44/697918144.db2.gz	FYBCDPQISBOOCV-UHFFFAOYSA-N	0	0	175.228	0.798	10	30		ACEERN
COC[C@@H](C#N)OC(=O)[C@H]1C[C@@H]1C	382101228	697918161	/nfs/dbraw/zinc/91/81/61/697918161.db2.gz	BNCRSNIAEXFITB-RNJXMRFFSA-N	0	0	183.207	0.724	10	30		ACEERN
Cc1nccc(C=NNC2CC2)n1	382102301	697918233	/nfs/dbraw/zinc/91/82/33/697918233.db2.gz	HBATWGPSOVVPJP-UHFFFAOYSA-N	0	0	176.223	0.871	10	30		ACEERN
N#CCOC(=O)[C@H]1C[C@@H]1C(F)F	382110529	697918620	/nfs/dbraw/zinc/91/86/20/697918620.db2.gz	DRZSCJCRLOAFCU-WHFBIAKZSA-N	0	0	175.134	0.954	10	30		ACEERN
C(=NNC1CC1)c1cncnc1	382110735	697918624	/nfs/dbraw/zinc/91/86/24/697918624.db2.gz	KEMHIPYUVJASLP-UHFFFAOYSA-N	0	0	162.196	0.563	10	30		ACEERN
COC[C@@H](C)C=NNC[C@@H](C)O	382141450	697918908	/nfs/dbraw/zinc/91/89/08/697918908.db2.gz	MVAQBOPPRXZVSP-JGVFFNPUSA-N	0	0	174.244	0.225	10	30		ACEERN
COC[C@H](C)C=NNC[C@H](C)O	382141452	697918931	/nfs/dbraw/zinc/91/89/31/697918931.db2.gz	MVAQBOPPRXZVSP-SFYZADRCSA-N	0	0	174.244	0.225	10	30		ACEERN
COC[C@@H](C)C=NNC[C@H](C)O	382141457	697918951	/nfs/dbraw/zinc/91/89/51/697918951.db2.gz	MVAQBOPPRXZVSP-YUMQZZPRSA-N	0	0	174.244	0.225	10	30		ACEERN
C=C(C)CNN=Cc1cncnc1	382112389	697919028	/nfs/dbraw/zinc/91/90/28/697919028.db2.gz	KWBJELHETAOIAN-UHFFFAOYSA-N	0	0	176.223	0.976	10	30		ACEERN
C=C(C)CNN=Cc1ccn(C)n1	382116612	697919059	/nfs/dbraw/zinc/91/90/59/697919059.db2.gz	MHYNQCWAINOZPK-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
COC[C@H](C)C=NNC[C@@H](C)O	382141445	697919111	/nfs/dbraw/zinc/91/91/11/697919111.db2.gz	MVAQBOPPRXZVSP-HTQZYQBOSA-N	0	0	174.244	0.225	10	30		ACEERN
Cc1sccc1C=NNCC(N)=O	382144012	697919298	/nfs/dbraw/zinc/91/92/98/697919298.db2.gz	NKQNRDJYVKZSEJ-UHFFFAOYSA-N	0	0	197.263	0.465	10	30		ACEERN
CC(CC(F)(F)F)=NNCC(N)=O	382142391	697919342	/nfs/dbraw/zinc/91/93/42/697919342.db2.gz	MZJJUQSVLLBIFY-UHFFFAOYSA-N	0	0	197.160	0.390	10	30		ACEERN
C(=NN[C@@H]1CCOC1)c1cocn1	382160967	697919825	/nfs/dbraw/zinc/91/98/25/697919825.db2.gz	SQRQFIMQJDHZRF-SSDOTTSWSA-N	0	0	181.195	0.387	10	30		ACEERN
COCCON=Cc1cncnc1	382154892	697919876	/nfs/dbraw/zinc/91/98/76/697919876.db2.gz	QWXJRSDNKDWKSQ-UHFFFAOYSA-N	0	0	181.195	0.474	10	30		ACEERN
C(=NN[C@H]1CCOC1)c1cocn1	382160968	697920093	/nfs/dbraw/zinc/92/00/93/697920093.db2.gz	SQRQFIMQJDHZRF-ZETCQYMHSA-N	0	0	181.195	0.387	10	30		ACEERN
N#CCOC(=O)CC1(C#N)CC1	382155326	697920098	/nfs/dbraw/zinc/92/00/98/697920098.db2.gz	RABJXPJDMMUAOJ-UHFFFAOYSA-N	0	0	164.164	0.747	10	30		ACEERN
CCCNN=Cc1cncnc1	382165439	697920271	/nfs/dbraw/zinc/92/02/71/697920271.db2.gz	URIMCTFHQAAOCM-UHFFFAOYSA-N	0	0	164.212	0.810	10	30		ACEERN
Cc1nc(C)c(C=NNCCO)o1	382169311	697920376	/nfs/dbraw/zinc/92/03/76/697920376.db2.gz	VVDXLQKMJOPJFH-UHFFFAOYSA-N	0	0	183.211	0.207	10	30		ACEERN
COCCON=Cc1cocn1	382180317	697920851	/nfs/dbraw/zinc/92/08/51/697920851.db2.gz	ZIBROFPGKHNSOR-UHFFFAOYSA-N	0	0	170.168	0.672	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@@H]1C(F)F	382238759	697921131	/nfs/dbraw/zinc/92/11/31/697921131.db2.gz	RDRAGUSURUXPPC-WDSKDSINSA-N	0	0	189.161	0.569	10	30		ACEERN
CC(CC(F)(F)F)=NNCCO	382212264	697921159	/nfs/dbraw/zinc/92/11/59/697921159.db2.gz	HIBJKTFIIOBTPQ-UHFFFAOYSA-N	0	0	184.161	0.897	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)c1nc[nH]n1	382230394	697921177	/nfs/dbraw/zinc/92/11/77/697921177.db2.gz	PLGHFYSUFONZJE-LURJTMIESA-N	0	0	195.226	0.351	10	30		ACEERN
C=CCNC(=O)N[C@H](C)c1nc[nH]n1	382230396	697921281	/nfs/dbraw/zinc/92/12/81/697921281.db2.gz	PLGHFYSUFONZJE-ZCFIWIBFSA-N	0	0	195.226	0.351	10	30		ACEERN
Cn1ncc(C=NOCC2CC2)n1	382200945	697921431	/nfs/dbraw/zinc/92/14/31/697921431.db2.gz	FAOLMHPMURJKDP-UHFFFAOYSA-N	0	0	180.211	0.576	10	30		ACEERN
COCCCNN=Cc1cocn1	382289670	697921920	/nfs/dbraw/zinc/92/19/20/697921920.db2.gz	KPRBJYRAMCINEJ-UHFFFAOYSA-N	0	0	183.211	0.635	10	30		ACEERN
Cc1nocc1C=NNC[C@H](C)O	382321612	697922362	/nfs/dbraw/zinc/92/23/62/697922362.db2.gz	UBAWGIUCVDACSQ-LURJTMIESA-N	0	0	183.211	0.287	10	30		ACEERN
Cc1nocc1C=NNC[C@@H](C)O	382321613	697922464	/nfs/dbraw/zinc/92/24/64/697922464.db2.gz	UBAWGIUCVDACSQ-ZCFIWIBFSA-N	0	0	183.211	0.287	10	30		ACEERN
CCSCC=NOCC(N)=O	382345730	697922850	/nfs/dbraw/zinc/92/28/50/697922850.db2.gz	DXQKIOACUMQNSI-UHFFFAOYSA-N	0	0	176.241	0.227	10	30		ACEERN
C=CCOC(=O)c1cnn(CC)n1	382344697	697922895	/nfs/dbraw/zinc/92/28/95/697922895.db2.gz	DKAPMUJGWRCISZ-UHFFFAOYSA-N	0	0	181.195	0.641	10	30		ACEERN
Cn1ncc(CNCCCC#N)n1	382373216	697922996	/nfs/dbraw/zinc/92/29/96/697922996.db2.gz	HEGGKEDFYROWIJ-UHFFFAOYSA-N	0	0	179.227	0.208	10	30		ACEERN
C#CCOC(=O)c1cnn(CC)n1	382348003	697923035	/nfs/dbraw/zinc/92/30/35/697923035.db2.gz	FSWGYFBKIQAAPD-UHFFFAOYSA-N	0	0	179.179	0.088	10	30		ACEERN
COCCN(C)N=Cc1cocn1	382380071	697923205	/nfs/dbraw/zinc/92/32/05/697923205.db2.gz	IZKBTBJWLFSOAY-UHFFFAOYSA-N	0	0	183.211	0.587	10	30		ACEERN
C#CCON=Cc1conc1C	382403050	697923835	/nfs/dbraw/zinc/92/38/35/697923835.db2.gz	QWVDFTUSJVJMIK-UHFFFAOYSA-N	0	0	164.164	0.967	10	30		ACEERN
C=CCNN=Cc1cncnc1	382412358	697923894	/nfs/dbraw/zinc/92/38/94/697923894.db2.gz	UWPNEFGAJPINCY-UHFFFAOYSA-N	0	0	162.196	0.586	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cocn1	382408000	697923956	/nfs/dbraw/zinc/92/39/56/697923956.db2.gz	SQTWVFCCZNXNOO-ZETCQYMHSA-N	0	0	178.195	0.900	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cocn1	382407999	697923979	/nfs/dbraw/zinc/92/39/79/697923979.db2.gz	SQTWVFCCZNXNOO-SSDOTTSWSA-N	0	0	178.195	0.900	10	30		ACEERN
FC(F)CNN=Cc1cncnc1	382411945	697923989	/nfs/dbraw/zinc/92/39/89/697923989.db2.gz	UTHNWSRJRSISOP-UHFFFAOYSA-N	0	0	186.165	0.665	10	30		ACEERN
COC[C@@H](C)NN=Cc1cocn1	382411426	697923995	/nfs/dbraw/zinc/92/39/95/697923995.db2.gz	URLSXEUKXSCRHN-SSDOTTSWSA-N	0	0	183.211	0.633	10	30		ACEERN
CCSCC=NN1CN=NC1=O	382417818	697924061	/nfs/dbraw/zinc/92/40/61/697924061.db2.gz	WHWVLECSKZVACT-UHFFFAOYSA-N	0	0	186.240	0.571	10	30		ACEERN
COC[C@H](C)NN=Cc1cocn1	382411428	697924152	/nfs/dbraw/zinc/92/41/52/697924152.db2.gz	URLSXEUKXSCRHN-ZETCQYMHSA-N	0	0	183.211	0.633	10	30		ACEERN
C#CCN(CC)[C@@H](C(=O)OC)C1CC1	382498892	697924494	/nfs/dbraw/zinc/92/44/94/697924494.db2.gz	NCVCKJQRFFGJKA-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCN(CC)[C@H](C(=O)OC)C1CC1	382498891	697924869	/nfs/dbraw/zinc/92/48/69/697924869.db2.gz	NCVCKJQRFFGJKA-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCNC(=O)C(C)(C)OCC	383955926	697926943	/nfs/dbraw/zinc/92/69/43/697926943.db2.gz	BOKRBNYKBAKNGT-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	385747653	697934620	/nfs/dbraw/zinc/93/46/20/697934620.db2.gz	CQGQZIWACJKNBI-MYJAWHEDSA-N	0	0	193.246	0.408	10	30		ACEERN
C=CCONC[C@@H](O)COC(C)C	387118823	697937310	/nfs/dbraw/zinc/93/73/10/697937310.db2.gz	OEXQZOMLZXUUKN-SECBINFHSA-N	0	0	189.255	0.480	10	30		ACEERN
C=CCONC(=O)NC1CCC1	387355579	697937632	/nfs/dbraw/zinc/93/76/32/697937632.db2.gz	SXRJXFZNYNGCIR-UHFFFAOYSA-N	0	0	170.212	0.956	10	30		ACEERN
C=CCONC[C@@H](O)C(F)(F)F	387173570	697937637	/nfs/dbraw/zinc/93/76/37/697937637.db2.gz	IFQYUVWQSQFNLZ-RXMQYKEDSA-N	0	0	185.145	0.617	10	30		ACEERN
C=CCONC(=O)NCCC	387260253	697937719	/nfs/dbraw/zinc/93/77/19/697937719.db2.gz	BMKSWSDEESMUJP-UHFFFAOYSA-N	0	0	158.201	0.813	10	30		ACEERN
C=CCONC(=O)N[C@@H]1CCOC1	387326910	697937613	/nfs/dbraw/zinc/93/76/13/697937613.db2.gz	NWVIDMYOJAMOFE-SSDOTTSWSA-N	0	0	186.211	0.192	10	30		ACEERN
C=CCONC[C@H](O)COC(C)C	387118825	697937774	/nfs/dbraw/zinc/93/77/74/697937774.db2.gz	OEXQZOMLZXUUKN-VIFPVBQESA-N	0	0	189.255	0.480	10	30		ACEERN
C=CCONC[C@H](O)C(F)(F)F	387173580	697937872	/nfs/dbraw/zinc/93/78/72/697937872.db2.gz	IFQYUVWQSQFNLZ-YFKPBYRVSA-N	0	0	185.145	0.617	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@H]1CC	387537408	697938387	/nfs/dbraw/zinc/93/83/87/697938387.db2.gz	DYQAHCVNYLYNEP-HTQZYQBOSA-N	0	0	167.208	0.714	10	30		ACEERN
CON=C1C(=O)OC[C@@H]1C	387926748	697939590	/nfs/dbraw/zinc/93/95/90/697939590.db2.gz	BXVPZJARKXLIDZ-BYPYZUCNSA-N	0	0	143.142	0.182	10	30		ACEERN
C=CCNN=C1CCOC1	387926833	697939775	/nfs/dbraw/zinc/93/97/75/697939775.db2.gz	CRTPNGDDVMECPG-UHFFFAOYSA-N	0	0	140.186	0.538	10	30		ACEERN
CON=C1C(=O)OC[C@H]1C	387926752	697939662	/nfs/dbraw/zinc/93/96/62/697939662.db2.gz	BXVPZJARKXLIDZ-SCSAIBSYSA-N	0	0	143.142	0.182	10	30		ACEERN
CCCN(C)C(=O)C=NOC	388065878	697940422	/nfs/dbraw/zinc/94/04/22/697940422.db2.gz	ATFLKAUHEMPJKQ-UHFFFAOYSA-N	0	0	158.201	0.487	10	30		ACEERN
CC#CCOC(=O)COCC	388074415	697940708	/nfs/dbraw/zinc/94/07/08/697940708.db2.gz	FNWQUDPQYJSODO-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
C=C(C)CN=NC1CCOC1	388083666	697940728	/nfs/dbraw/zinc/94/07/28/697940728.db2.gz	JOPYRUPTSBYDQX-UHFFFAOYSA-N	0	0	154.213	0.928	10	30		ACEERN
CCCOCC(=O)OCC#N	388069965	697940735	/nfs/dbraw/zinc/94/07/35/697940735.db2.gz	CJIQFJGFRPEPFW-UHFFFAOYSA-N	0	0	157.169	0.480	10	30		ACEERN
CON=CC(=O)NC1CCC1	388078907	697940858	/nfs/dbraw/zinc/94/08/58/697940858.db2.gz	HYBUVUWEBINPFH-UHFFFAOYSA-N	0	0	156.185	0.287	10	30		ACEERN
C#CCN(CC#N)CCOC	388069276	697940889	/nfs/dbraw/zinc/94/08/89/697940889.db2.gz	CFTMRFJQHXRHJN-UHFFFAOYSA-N	0	0	152.197	0.092	10	30		ACEERN
CCONC(=O)CCCC#N	388114714	697941865	/nfs/dbraw/zinc/94/18/65/697941865.db2.gz	FTWASAGGEXBNMX-UHFFFAOYSA-N	0	0	156.185	0.748	10	30		ACEERN
C=CCOCCNC(=S)NC	388111498	697941969	/nfs/dbraw/zinc/94/19/69/697941969.db2.gz	CHVLWENEIHZYEB-UHFFFAOYSA-N	0	0	174.269	0.283	10	30		ACEERN
CC[C@H](C)C=NOCC(N)=O	388111481	697942006	/nfs/dbraw/zinc/94/20/06/697942006.db2.gz	CDOXRCQTMMRZQU-LURJTMIESA-N	0	0	158.201	0.520	10	30		ACEERN
CON=CC[C@@H](C)C(=O)OC	388114606	697942018	/nfs/dbraw/zinc/94/20/18/697942018.db2.gz	FLZDLWSQFDRAKU-ZCFIWIBFSA-N	0	0	159.185	0.818	10	30		ACEERN
C=CCNC(=O)N(C)OCC	388109842	697942030	/nfs/dbraw/zinc/94/20/30/697942030.db2.gz	ASKGKJOKQFTZHM-UHFFFAOYSA-N	0	0	158.201	0.765	10	30		ACEERN
CCC(=O)CCN(C)CC#N	388111452	697942055	/nfs/dbraw/zinc/94/20/55/697942055.db2.gz	BXVAPOHQUCDFQW-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
CON=CC[C@H](C)C(=O)OC	388114605	697942061	/nfs/dbraw/zinc/94/20/61/697942061.db2.gz	FLZDLWSQFDRAKU-LURJTMIESA-N	0	0	159.185	0.818	10	30		ACEERN
CC[C@@H](C)C=NOCC(N)=O	388111482	697942100	/nfs/dbraw/zinc/94/21/00/697942100.db2.gz	CDOXRCQTMMRZQU-ZCFIWIBFSA-N	0	0	158.201	0.520	10	30		ACEERN
C=CCCO[C@H](C)C(=O)NO	388140361	697943021	/nfs/dbraw/zinc/94/30/21/697943021.db2.gz	BZOJRABNAJEROF-ZCFIWIBFSA-N	0	0	159.185	0.473	10	30		ACEERN
C=CCOC(=O)/C=C/COC	388140330	697943228	/nfs/dbraw/zinc/94/32/28/697943228.db2.gz	BYNGKMDDXMEQMV-SNAWJCMRSA-N	0	0	156.181	0.918	10	30		ACEERN
C=CCOC(=O)/C=C\COC	388140329	697943235	/nfs/dbraw/zinc/94/32/35/697943235.db2.gz	BYNGKMDDXMEQMV-PLNGDYQASA-N	0	0	156.181	0.918	10	30		ACEERN
C=CCCO[C@@H](C)C(=O)NO	388140356	697943242	/nfs/dbraw/zinc/94/32/42/697943242.db2.gz	BZOJRABNAJEROF-LURJTMIESA-N	0	0	159.185	0.473	10	30		ACEERN
CCOCCC(=O)OCC#N	388140230	697943303	/nfs/dbraw/zinc/94/33/03/697943303.db2.gz	BICFGRWZIOBZGU-UHFFFAOYSA-N	0	0	157.169	0.480	10	30		ACEERN
C=C[C@@H](O)C(=O)OCCCF	388146389	697943616	/nfs/dbraw/zinc/94/36/16/697943616.db2.gz	IEMLUTJNYNVYPI-ZCFIWIBFSA-N	0	0	162.160	0.436	10	30		ACEERN
C=CCNC(=O)C[C@@H](C)OC	388141722	697943641	/nfs/dbraw/zinc/94/36/41/697943641.db2.gz	CWRVMZNREWNJPY-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCNC(=O)C[C@H](C)OC	388141725	697943710	/nfs/dbraw/zinc/94/37/10/697943710.db2.gz	CWRVMZNREWNJPY-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
COCCON=C(C)CCO	388141749	697943746	/nfs/dbraw/zinc/94/37/46/697943746.db2.gz	CXYXCUIYGGYAKW-UHFFFAOYSA-N	0	0	161.201	0.408	10	30		ACEERN
CCn1nccc1C=NOC	388144923	697943849	/nfs/dbraw/zinc/94/38/49/697943849.db2.gz	GOZVCZSSVLGPQX-UHFFFAOYSA-N	0	0	153.185	0.883	10	30		ACEERN
C=C[C@H](O)C(=O)OCCCF	388146381	697943852	/nfs/dbraw/zinc/94/38/52/697943852.db2.gz	IEMLUTJNYNVYPI-LURJTMIESA-N	0	0	162.160	0.436	10	30		ACEERN
FC(F)CNN=C1CCOC1	388143734	697943923	/nfs/dbraw/zinc/94/39/23/697943923.db2.gz	FPWKNIRYJMHZRP-UHFFFAOYSA-N	0	0	164.155	0.617	10	30		ACEERN
C1COCC(N=NC2CC2)C1	388159723	697944366	/nfs/dbraw/zinc/94/43/66/697944366.db2.gz	UAMVBDHDZKMCGJ-UHFFFAOYSA-N	0	0	154.213	0.905	10	30		ACEERN
C#CCCNC(=O)Cc1cncs1	388201290	697944995	/nfs/dbraw/zinc/94/49/95/697944995.db2.gz	AWOXNTQMUQLJIN-UHFFFAOYSA-N	0	0	194.259	0.825	10	30		ACEERN
CON=CC(=O)N1CC(C)C1	388166160	697945000	/nfs/dbraw/zinc/94/50/00/697945000.db2.gz	ZJKZKCRNQZLQIL-UHFFFAOYSA-N	0	0	156.185	0.097	10	30		ACEERN
C#CC(=O)NCCOCC(F)(F)F	388201393	697945022	/nfs/dbraw/zinc/94/50/22/697945022.db2.gz	AYZHAKGVJOPFDN-UHFFFAOYSA-N	0	0	195.140	0.315	10	30		ACEERN
CC#CC(=O)N(CC)CCOCC	388211039	697945396	/nfs/dbraw/zinc/94/53/96/697945396.db2.gz	GEOJCJIDGAHHSS-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
C=CCOC(=O)Cc1ccnn1C	388216568	697945403	/nfs/dbraw/zinc/94/54/03/697945403.db2.gz	GOOVQUBFVYVNQO-UHFFFAOYSA-N	0	0	180.207	0.692	10	30		ACEERN
C=CCCC(=O)OCCCC(N)=O	388228337	697945768	/nfs/dbraw/zinc/94/57/68/697945768.db2.gz	LEUFAGDLEVNHLZ-UHFFFAOYSA-N	0	0	185.223	0.761	10	30		ACEERN
C#CCC(CC#C)C(=O)OCCO	388232684	697946365	/nfs/dbraw/zinc/94/63/65/697946365.db2.gz	NACGQTZKKRSYEO-UHFFFAOYSA-N	0	0	180.203	0.185	10	30		ACEERN
CCON=Cc1nccnc1OC	388234049	697946408	/nfs/dbraw/zinc/94/64/08/697946408.db2.gz	NQMYYWSQJUCKCX-UHFFFAOYSA-N	0	0	181.195	0.856	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C\SC	388242558	697946796	/nfs/dbraw/zinc/94/67/96/697946796.db2.gz	RHYUEQOFXBVETE-TWGQIWQCSA-N	0	0	193.271	0.958	10	30		ACEERN
C#CCN(CC#C)C(=O)/C=C/SC	388242557	697946854	/nfs/dbraw/zinc/94/68/54/697946854.db2.gz	RHYUEQOFXBVETE-RMKNXTFCSA-N	0	0	193.271	0.958	10	30		ACEERN
C#CCN(CC#C)C(=O)CCSC	388253790	697947440	/nfs/dbraw/zinc/94/74/40/697947440.db2.gz	AOHKLSDIFMIPBB-UHFFFAOYSA-N	0	0	195.287	0.835	10	30		ACEERN
C#CCON=Cc1cn(C)[nH]c1=O	388257759	697947974	/nfs/dbraw/zinc/94/79/74/697947974.db2.gz	BXPVZNLABYCPPP-UHFFFAOYSA-N	0	0	179.179	0.109	10	30		ACEERN
N#CCOC(=O)CC[C@@H]1CCOC1	388263060	697948136	/nfs/dbraw/zinc/94/81/36/697948136.db2.gz	DNCJGJYSDMESSR-MRVPVSSYSA-N	0	0	183.207	0.870	10	30		ACEERN
CCN(CC#N)C(=O)c1cnsn1	388262310	697948153	/nfs/dbraw/zinc/94/81/53/697948153.db2.gz	DICFOOHZGZOOEG-UHFFFAOYSA-N	0	0	196.235	0.524	10	30		ACEERN
C#CCN(CC#C)C(=O)COCC	388260663	697948206	/nfs/dbraw/zinc/94/82/06/697948206.db2.gz	CXYFZAPIFLYJGU-UHFFFAOYSA-N	0	0	179.219	0.118	10	30		ACEERN
N#CCOC(=O)CC[C@H]1CCOC1	388263086	697948425	/nfs/dbraw/zinc/94/84/25/697948425.db2.gz	DNCJGJYSDMESSR-QMMMGPOBSA-N	0	0	183.207	0.870	10	30		ACEERN
C=CCCOC(=O)c1cnn(C)n1	388270490	697948782	/nfs/dbraw/zinc/94/87/82/697948782.db2.gz	FSTABYLFIVJZBJ-UHFFFAOYSA-N	0	0	181.195	0.548	10	30		ACEERN
C#CCCCOC(=O)CC(=O)NC	388272481	697949423	/nfs/dbraw/zinc/94/94/23/697949423.db2.gz	HEGMZKZYMWMDBV-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
C=CCCOC(=O)c1ncn(C)n1	388271281	697949470	/nfs/dbraw/zinc/94/94/70/697949470.db2.gz	HFSDTCIIRWWQCS-UHFFFAOYSA-N	0	0	181.195	0.548	10	30		ACEERN
C#CCN(CC#C)C(=O)N(C)CC	388292528	697951089	/nfs/dbraw/zinc/95/10/89/697951089.db2.gz	XIVOLRCHQJVPOA-UHFFFAOYSA-N	0	0	178.235	0.627	10	30		ACEERN
C#CCCNC(=O)C[C@@H]1CCOC1	388323779	697953024	/nfs/dbraw/zinc/95/30/24/697953024.db2.gz	YPJGMDOQZXGSQM-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCCNC(=O)C[C@H]1CCOC1	388323778	697953073	/nfs/dbraw/zinc/95/30/73/697953073.db2.gz	YPJGMDOQZXGSQM-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
C=CCCC(=O)OCC(=O)COC	388327633	697953081	/nfs/dbraw/zinc/95/30/81/697953081.db2.gz	COVTUNVWTXSYSF-UHFFFAOYSA-N	0	0	186.207	0.711	10	30		ACEERN
C=CCOC(=O)Cn1cc(C)cn1	388335521	697953425	/nfs/dbraw/zinc/95/34/25/697953425.db2.gz	HBHIMVQJDTWUSB-UHFFFAOYSA-N	0	0	180.207	0.921	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@H](C)SC	388336688	697953522	/nfs/dbraw/zinc/95/35/22/697953522.db2.gz	HRITYOXCWKWMPU-QMMMGPOBSA-N	0	0	196.275	0.723	10	30		ACEERN
C#CCN(CC#N)C(=O)[C@@H](C)SC	388336681	697953576	/nfs/dbraw/zinc/95/35/76/697953576.db2.gz	HRITYOXCWKWMPU-MRVPVSSYSA-N	0	0	196.275	0.723	10	30		ACEERN
CCON=Cc1ccc(N)nc1	388369387	697955329	/nfs/dbraw/zinc/95/53/29/697955329.db2.gz	BZBWDWHEJHHUPZ-UHFFFAOYSA-N	0	0	165.196	0.865	10	30		ACEERN
C#CCCNC(=O)CCOCC#C	388368185	697955463	/nfs/dbraw/zinc/95/54/63/697955463.db2.gz	WHJLJCDCVLCILX-UHFFFAOYSA-N	0	0	179.219	0.166	10	30		ACEERN
C#CCNC(=O)C(CC#C)CC#C	388369488	697955541	/nfs/dbraw/zinc/95/55/41/697955541.db2.gz	WRPKDBYJIWPVOI-UHFFFAOYSA-N	0	0	173.215	0.399	10	30		ACEERN
CCOCCOCC(=O)OCC#N	388375891	697955811	/nfs/dbraw/zinc/95/58/11/697955811.db2.gz	ZHIYZFIAAGFXQG-UHFFFAOYSA-N	0	0	187.195	0.106	10	30		ACEERN
CCO/C=C\C(=O)N[C@@H](C)C#N	388377695	697955888	/nfs/dbraw/zinc/95/58/88/697955888.db2.gz	FCMHVUJQDZUPJE-MJSGSUOKSA-N	0	0	168.196	0.565	10	30		ACEERN
CCO/C=C/C(=O)N[C@@H](C)C#N	388377694	697956011	/nfs/dbraw/zinc/95/60/11/697956011.db2.gz	FCMHVUJQDZUPJE-KPJROHGDSA-N	0	0	168.196	0.565	10	30		ACEERN
Oc1ccc(C=NNC2CC2)nc1	388376778	697956115	/nfs/dbraw/zinc/95/61/15/697956115.db2.gz	ZZMOXTCEOPSELQ-UHFFFAOYSA-N	0	0	177.207	0.873	10	30		ACEERN
C=CCOC(=O)C(C)(C)C(N)=O	388378556	697956161	/nfs/dbraw/zinc/95/61/61/697956161.db2.gz	HHPZTNJLXQPKCX-UHFFFAOYSA-N	0	0	171.196	0.227	10	30		ACEERN
C#CCOCCC(=O)N1CCCO1	388375095	697956214	/nfs/dbraw/zinc/95/62/14/697956214.db2.gz	YUXYLPGGLUVXHT-UHFFFAOYSA-N	0	0	183.207	0.190	10	30		ACEERN
CCC(=NNCC(N)=O)C1CC1	388381638	697956499	/nfs/dbraw/zinc/95/64/99/697956499.db2.gz	QKFCDPSEJQYGOO-UHFFFAOYSA-N	0	0	169.228	0.237	10	30		ACEERN
C=C(C)COC(=O)CC(=O)NC	388380219	697956614	/nfs/dbraw/zinc/95/66/14/697956614.db2.gz	MIGSRHQZFBILAW-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
O=C1NCCCN1N=CC1CC1	388387906	697956975	/nfs/dbraw/zinc/95/69/75/697956975.db2.gz	AEAFRFQAYGPUAU-UHFFFAOYSA-N	0	0	167.212	0.798	10	30		ACEERN
C#CCOC(=O)[C@H](OC)C1CC1	388388434	697957090	/nfs/dbraw/zinc/95/70/90/697957090.db2.gz	AMJAMGFQEIYJEK-MRVPVSSYSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CCOC(=O)[C@@H](OC)C1CC1	388388438	697957106	/nfs/dbraw/zinc/95/71/06/697957106.db2.gz	AMJAMGFQEIYJEK-QMMMGPOBSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CCNC(=O)C1(CCF)CC1	388389915	697957374	/nfs/dbraw/zinc/95/73/74/697957374.db2.gz	BDFFQSSEERZPHL-UHFFFAOYSA-N	0	0	169.199	0.876	10	30		ACEERN
C#CCOC(=O)[C@](C)(O)C1CC1	388389563	697957388	/nfs/dbraw/zinc/95/73/88/697957388.db2.gz	AXWIYHJWGSJQGB-SECBINFHSA-N	0	0	168.192	0.324	10	30		ACEERN
C#CCOC(=O)[C@@](C)(O)C1CC1	388389565	697957394	/nfs/dbraw/zinc/95/73/94/697957394.db2.gz	AXWIYHJWGSJQGB-VIFPVBQESA-N	0	0	168.192	0.324	10	30		ACEERN
C=CCOC(=O)CC(=O)NCC	388388873	697957444	/nfs/dbraw/zinc/95/74/44/697957444.db2.gz	ALZCCPYBQJSLQD-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C#CCCCC(=O)NCC#CC	388388787	697957633	/nfs/dbraw/zinc/95/76/33/697957633.db2.gz	AEEADYXQKJRMEM-UHFFFAOYSA-N	0	0	163.220	0.929	10	30		ACEERN
C#CCCCN(CC#C)CC#N	388391215	697957850	/nfs/dbraw/zinc/95/78/50/697957850.db2.gz	CAJOMOUKIRAPPM-UHFFFAOYSA-N	0	0	160.220	0.859	10	30		ACEERN
C#CCCCCC(=O)OCCO	388391175	697957854	/nfs/dbraw/zinc/95/78/54/697957854.db2.gz	BYKYTICFEGOLAH-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
N#CCCNCC1=CCCOC1	388390250	697957989	/nfs/dbraw/zinc/95/79/89/697957989.db2.gz	BDYNIXYAARWYQD-UHFFFAOYSA-N	0	0	166.224	0.836	10	30		ACEERN
C#CC(=O)NC[C@H](CO)C(C)C	388391673	697958429	/nfs/dbraw/zinc/95/84/29/697958429.db2.gz	CLJUAQWZZZPUAA-MRVPVSSYSA-N	0	0	169.224	0.000	10	30		ACEERN
C#CC(=O)NC[C@@H](CO)C(C)C	388391674	697958587	/nfs/dbraw/zinc/95/85/87/697958587.db2.gz	CLJUAQWZZZPUAA-QMMMGPOBSA-N	0	0	169.224	0.000	10	30		ACEERN
C#CCNC(=O)CO[C@H](C)CC	388459376	697967416	/nfs/dbraw/zinc/96/74/16/697967416.db2.gz	FPOSIPYBEHLTPE-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=C(C)CNN=Cc1ncc[nH]1	388392764	697958900	/nfs/dbraw/zinc/95/89/00/697958900.db2.gz	DKQMOODSBYESJB-UHFFFAOYSA-N	0	0	164.212	0.909	10	30		ACEERN
CC1(C=NN2CN=NC2=O)CC1	388394513	697958998	/nfs/dbraw/zinc/95/89/98/697958998.db2.gz	GHFSZOMPKSCTAA-UHFFFAOYSA-N	0	0	166.184	0.618	10	30		ACEERN
C#CCN(CC)C(=O)NCC=C	388395965	697959383	/nfs/dbraw/zinc/95/93/83/697959383.db2.gz	IFSKADGQFZDODG-UHFFFAOYSA-N	0	0	166.224	0.837	10	30		ACEERN
C=CCCC(C)=NOCC(N)=O	388395086	697959675	/nfs/dbraw/zinc/95/96/75/697959675.db2.gz	HBGMPWCHRYESKO-UHFFFAOYSA-N	0	0	170.212	0.830	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)CF	388400558	697960493	/nfs/dbraw/zinc/96/04/93/697960493.db2.gz	NKDUGNGYRAHHOX-ZETCQYMHSA-N	0	0	172.203	0.667	10	30		ACEERN
C=CCOC(=O)c1ccnnc1	388401198	697960599	/nfs/dbraw/zinc/96/05/99/697960599.db2.gz	NXOJAKMPASKTSB-UHFFFAOYSA-N	0	0	164.164	0.819	10	30		ACEERN
C#CCOCCC(=O)OC1CC1	388400860	697960622	/nfs/dbraw/zinc/96/06/22/697960622.db2.gz	NPRLYOCPTOYOBZ-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
CCCNN=Cc1nccn1C	388402765	697961091	/nfs/dbraw/zinc/96/10/91/697961091.db2.gz	PMFBGLNDHFABMC-UHFFFAOYSA-N	0	0	166.228	0.754	10	30		ACEERN
CC(=O)CCN(CC#N)C1CC1	388405848	697961516	/nfs/dbraw/zinc/96/15/16/697961516.db2.gz	SLCIAENGLYQZIR-UHFFFAOYSA-N	0	0	166.224	0.953	10	30		ACEERN
CON=CC(=O)N(C)CC1CC1	388416377	697962933	/nfs/dbraw/zinc/96/29/33/697962933.db2.gz	FHLSVMSYFLIQFY-UHFFFAOYSA-N	0	0	170.212	0.487	10	30		ACEERN
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C#C[C@H](C)OC(=O)C[C@H](C)OC	388435252	697965569	/nfs/dbraw/zinc/96/55/69/697965569.db2.gz	PRXMBNWQOZMGRZ-YUMQZZPRSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@@H](C)OC	388435249	697965587	/nfs/dbraw/zinc/96/55/87/697965587.db2.gz	PRXMBNWQOZMGRZ-JGVFFNPUSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@@H](C)OC	388435248	697965645	/nfs/dbraw/zinc/96/56/45/697965645.db2.gz	PRXMBNWQOZMGRZ-HTQZYQBOSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@H](C)OC	388435251	697965697	/nfs/dbraw/zinc/96/56/97/697965697.db2.gz	PRXMBNWQOZMGRZ-SFYZADRCSA-N	0	0	170.208	0.976	10	30		ACEERN
N#CCOC(=O)Cc1ccon1	388452442	697966410	/nfs/dbraw/zinc/96/64/10/697966410.db2.gz	YWEYOPBNVJVDNB-UHFFFAOYSA-N	0	0	166.136	0.284	10	30		ACEERN
C#CC(=O)N[C@H](COC)C(C)C	388457639	697966596	/nfs/dbraw/zinc/96/65/96/697966596.db2.gz	DQVUAFHGQFXMKL-MRVPVSSYSA-N	0	0	169.224	0.407	10	30		ACEERN
C#CC(=O)N[C@@H](COC)C(C)C	388457640	697966746	/nfs/dbraw/zinc/96/67/46/697966746.db2.gz	DQVUAFHGQFXMKL-QMMMGPOBSA-N	0	0	169.224	0.407	10	30		ACEERN
CC(C)OCC(=O)O[C@H](C)C#N	388457483	697966812	/nfs/dbraw/zinc/96/68/12/697966812.db2.gz	DMNPZHXHRAAYPV-SSDOTTSWSA-N	0	0	171.196	0.867	10	30		ACEERN
CC(C)OCC(=O)O[C@@H](C)C#N	388457484	697966955	/nfs/dbraw/zinc/96/69/55/697966955.db2.gz	DMNPZHXHRAAYPV-ZETCQYMHSA-N	0	0	171.196	0.867	10	30		ACEERN
C#CCNC(=O)CO[C@@H](C)CC	388459380	697967196	/nfs/dbraw/zinc/96/71/96/697967196.db2.gz	FPOSIPYBEHLTPE-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
CNC(=S)NN=C[C@H](C)COC	388478825	697968240	/nfs/dbraw/zinc/96/82/40/697968240.db2.gz	STKPTWHJBUOJBX-LURJTMIESA-N	0	0	189.284	0.349	10	30		ACEERN
CNC(=S)NN=C[C@@H](C)COC	388478830	697968428	/nfs/dbraw/zinc/96/84/28/697968428.db2.gz	STKPTWHJBUOJBX-ZCFIWIBFSA-N	0	0	189.284	0.349	10	30		ACEERN
CC1(C=NOCC(N)=O)CCC1	388481596	697968826	/nfs/dbraw/zinc/96/88/26/697968826.db2.gz	VBYJJWOKLITILW-UHFFFAOYSA-N	0	0	170.212	0.664	10	30		ACEERN
CC[S@](=O)CC(=O)O[C@H](C)C#N	388487140	697969089	/nfs/dbraw/zinc/96/90/89/697969089.db2.gz	DBVLDHDJPCESND-INWYIAFRSA-N	0	0	189.236	0.210	10	30		ACEERN
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CC[S@](=O)CC(=O)O[C@@H](C)C#N	388487146	697969181	/nfs/dbraw/zinc/96/91/81/697969181.db2.gz	DBVLDHDJPCESND-QTTZVWFDSA-N	0	0	189.236	0.210	10	30		ACEERN
CC[S@@](=O)CC(=O)O[C@H](C)C#N	388487149	697969187	/nfs/dbraw/zinc/96/91/87/697969187.db2.gz	DBVLDHDJPCESND-SREIQFSDSA-N	0	0	189.236	0.210	10	30		ACEERN
N#CC1(COC(=O)CO)CCC1	388487056	697969390	/nfs/dbraw/zinc/96/93/90/697969390.db2.gz	CWONNYGPVFBSKR-UHFFFAOYSA-N	0	0	169.180	0.216	10	30		ACEERN
CC[S@@](=O)CC(=O)O[C@@H](C)C#N	388487145	697969414	/nfs/dbraw/zinc/96/94/14/697969414.db2.gz	DBVLDHDJPCESND-PWCHPLFNSA-N	0	0	189.236	0.210	10	30		ACEERN
C=CCOCC(=O)OC[C@@H](C)O	388491521	697969627	/nfs/dbraw/zinc/96/96/27/697969627.db2.gz	HJQTTWYIVCXXBG-SSDOTTSWSA-N	0	0	174.196	0.113	10	30		ACEERN
C=CCOCCNC(=O)C#CC	388491432	697969635	/nfs/dbraw/zinc/96/96/35/697969635.db2.gz	HIAZMGCJANXZIT-UHFFFAOYSA-N	0	0	167.208	0.329	10	30		ACEERN
C=CCOCC(=O)OC[C@H](C)O	388491526	697969742	/nfs/dbraw/zinc/96/97/42/697969742.db2.gz	HJQTTWYIVCXXBG-ZETCQYMHSA-N	0	0	174.196	0.113	10	30		ACEERN
C#CCOCCC(=O)NCC=C	388491754	697969891	/nfs/dbraw/zinc/96/98/91/697969891.db2.gz	HQFZXQMAASZJQD-UHFFFAOYSA-N	0	0	167.208	0.329	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)NCC=C	388494343	697970173	/nfs/dbraw/zinc/97/01/73/697970173.db2.gz	IXFWBXLVXZKEJD-QMMMGPOBSA-N	0	0	166.224	0.836	10	30		ACEERN
C=CCOC(=O)[C@H]1CCC(=O)O1	388497631	697970711	/nfs/dbraw/zinc/97/07/11/697970711.db2.gz	KVENGJXXZNTSRZ-ZCFIWIBFSA-N	0	0	170.164	0.421	10	30		ACEERN
C#C[C@@H](C)OC(=O)CCC(C)=O	388504036	697971206	/nfs/dbraw/zinc/97/12/06/697971206.db2.gz	NJFQMYHFNNYBSX-MRVPVSSYSA-N	0	0	168.192	0.921	10	30		ACEERN
C#C[C@H](C)OC(=O)CCC(C)=O	388504040	697971294	/nfs/dbraw/zinc/97/12/94/697971294.db2.gz	NJFQMYHFNNYBSX-QMMMGPOBSA-N	0	0	168.192	0.921	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C#CC	388510751	697971791	/nfs/dbraw/zinc/97/17/91/697971791.db2.gz	QXBJXYVFTNYEJB-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
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C=CC[C@@H](CO)NC(=O)C#CC	388510752	697971881	/nfs/dbraw/zinc/97/18/81/697971881.db2.gz	QXBJXYVFTNYEJB-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
CO[C@H](C)C(=O)O[C@@H](C)CC#N	388515097	697972277	/nfs/dbraw/zinc/97/22/77/697972277.db2.gz	UCGRHHFTMVITQT-NKWVEPMBSA-N	0	0	171.196	0.867	10	30		ACEERN
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CON=CC(=O)NC[C@H]1C[C@@H]1C	388515778	697972351	/nfs/dbraw/zinc/97/23/51/697972351.db2.gz	UNBIHNZUNDYSSI-NKWVEPMBSA-N	0	0	170.212	0.391	10	30		ACEERN
CO[C@@H](C)C(=O)O[C@H](C)CC#N	388515101	697972484	/nfs/dbraw/zinc/97/24/84/697972484.db2.gz	UCGRHHFTMVITQT-RQJHMYQMSA-N	0	0	171.196	0.867	10	30		ACEERN
CO[C@@H](C)C(=O)O[C@@H](C)CC#N	388515094	697972525	/nfs/dbraw/zinc/97/25/25/697972525.db2.gz	UCGRHHFTMVITQT-BQBZGAKWSA-N	0	0	171.196	0.867	10	30		ACEERN
CO[C@H](C)C(=O)O[C@H](C)CC#N	388515098	697972533	/nfs/dbraw/zinc/97/25/33/697972533.db2.gz	UCGRHHFTMVITQT-RNFRBKRXSA-N	0	0	171.196	0.867	10	30		ACEERN
C#CCCNC(=O)[C@@H](OC)C(C)C	388574332	697973378	/nfs/dbraw/zinc/97/33/78/697973378.db2.gz	AJIFEKJTLVXRDZ-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCCNC(=O)[C@H](OC)C(C)C	388574330	697973480	/nfs/dbraw/zinc/97/34/80/697973480.db2.gz	AJIFEKJTLVXRDZ-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
C=CCN(C)CN1C[C@H](C)CC1=O	388580199	697973807	/nfs/dbraw/zinc/97/38/07/697973807.db2.gz	DRDFUOOFBPHCIS-SECBINFHSA-N	0	0	182.267	0.930	10	30		ACEERN
C#CC(=O)NCC1(CCOC)CC1	388578507	697973950	/nfs/dbraw/zinc/97/39/50/697973950.db2.gz	ANPIEIWFQGDJKB-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CC#CCOC(=O)Cc1ccon1	388582552	697974537	/nfs/dbraw/zinc/97/45/37/697974537.db2.gz	FXYCNEJAWPVFFZ-UHFFFAOYSA-N	0	0	179.175	0.784	10	30		ACEERN
C=CCN(C)CN1C[C@@H](C)CC1=O	388580201	697974549	/nfs/dbraw/zinc/97/45/49/697974549.db2.gz	DRDFUOOFBPHCIS-VIFPVBQESA-N	0	0	182.267	0.930	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CCCOC	388583258	697974807	/nfs/dbraw/zinc/97/48/07/697974807.db2.gz	CDZRBLPHEWYGKK-VIFPVBQESA-N	0	0	183.251	0.893	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CCCOC	388583252	697975041	/nfs/dbraw/zinc/97/50/41/697975041.db2.gz	CDZRBLPHEWYGKK-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCCNC(=O)C1(OC)CCC1	388583717	697975053	/nfs/dbraw/zinc/97/50/53/697975053.db2.gz	GRLCJOIPVIBJGS-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
CC(C)C(=NNCC(N)=O)C1CC1	388595619	697976456	/nfs/dbraw/zinc/97/64/56/697976456.db2.gz	NYYJODAMGONORG-UHFFFAOYSA-N	0	0	183.255	0.483	10	30		ACEERN
C#CCCNC(=O)[C@](C)(O)C1CC1	388596659	697976905	/nfs/dbraw/zinc/97/69/05/697976905.db2.gz	DBCZTXWJODKCSQ-SNVBAGLBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCCNC(=O)[C@@](C)(O)C1CC1	388596658	697977041	/nfs/dbraw/zinc/97/70/41/697977041.db2.gz	DBCZTXWJODKCSQ-JTQLQIEISA-N	0	0	181.235	0.287	10	30		ACEERN
CN1CCC(=NOCC(F)F)C1=O	388598894	697977362	/nfs/dbraw/zinc/97/73/62/697977362.db2.gz	DWXLNIHIZVASDX-UHFFFAOYSA-N	0	0	192.165	0.486	10	30		ACEERN
COCCCNN=C1CCO[C@@H]1C	388602539	697977900	/nfs/dbraw/zinc/97/79/00/697977900.db2.gz	SNBNVHAXOZFZEC-MRVPVSSYSA-N	0	0	186.255	0.777	10	30		ACEERN
COCCCNN=C1CCO[C@H]1C	388602540	697978117	/nfs/dbraw/zinc/97/81/17/697978117.db2.gz	SNBNVHAXOZFZEC-QMMMGPOBSA-N	0	0	186.255	0.777	10	30		ACEERN
C=C(C)CN1CCOC[C@@H]1CCO	388610650	697978363	/nfs/dbraw/zinc/97/83/63/697978363.db2.gz	YBWOOMZVWDEIRZ-JTQLQIEISA-N	0	0	185.267	0.646	10	30		ACEERN
C=C(C)CN1CCOC[C@H]1CCO	388610652	697978605	/nfs/dbraw/zinc/97/86/05/697978605.db2.gz	YBWOOMZVWDEIRZ-SNVBAGLBSA-N	0	0	185.267	0.646	10	30		ACEERN
C#CCN(C)C(=O)C(C)(C)COC	388613899	697979082	/nfs/dbraw/zinc/97/90/82/697979082.db2.gz	CJPRTHQQNDQURQ-UHFFFAOYSA-N	0	0	183.251	0.751	10	30		ACEERN
C=CCN(CC=C)C(=O)C=NOC	388617345	697979464	/nfs/dbraw/zinc/97/94/64/697979464.db2.gz	FYDSFJZPXRPLKW-UHFFFAOYSA-N	0	0	182.223	0.819	10	30		ACEERN
C=C1CCN(C(=O)C=NOC)CC1	388616210	697979514	/nfs/dbraw/zinc/97/95/14/697979514.db2.gz	FQHSSFZLVWWHTQ-UHFFFAOYSA-N	0	0	182.223	0.797	10	30		ACEERN
C=CCCC(=O)[C@@H](C#N)C(=O)NC	388620738	697980596	/nfs/dbraw/zinc/98/05/96/697980596.db2.gz	FJRZUAVQXHAZQM-SSDOTTSWSA-N	0	0	180.207	0.407	10	30		ACEERN
C=CCCC(=O)[C@H](C#N)C(=O)NC	388620755	697980606	/nfs/dbraw/zinc/98/06/06/697980606.db2.gz	FJRZUAVQXHAZQM-ZETCQYMHSA-N	0	0	180.207	0.407	10	30		ACEERN
C=CCCOCC(=O)OCC(C)=O	388620011	697980735	/nfs/dbraw/zinc/98/07/35/697980735.db2.gz	FDCRUDDIPSRMTK-UHFFFAOYSA-N	0	0	186.207	0.711	10	30		ACEERN
C#CC(=O)NCCCOCCCC	388624144	697981382	/nfs/dbraw/zinc/98/13/82/697981382.db2.gz	GKWVDIWUNXIRKX-UHFFFAOYSA-N	0	0	183.251	0.943	10	30		ACEERN
C#CCN(CC#C)Cc1ccon1	388628624	697982179	/nfs/dbraw/zinc/98/21/79/697982179.db2.gz	JZBIAHRBPBRLFH-UHFFFAOYSA-N	0	0	174.203	0.743	10	30		ACEERN
C#CCCNC(=O)CC(=O)OCC	388627698	697982459	/nfs/dbraw/zinc/98/24/59/697982459.db2.gz	JPVFXOKZCCBIDJ-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
C1COCC(=NN2CCOCC2)C1	388634801	697983032	/nfs/dbraw/zinc/98/30/32/697983032.db2.gz	MGXNNSWFEKSYDW-UHFFFAOYSA-N	0	0	184.239	0.485	10	30		ACEERN
CON=CC(=O)N1CC(C2CC2)C1	388635874	697983313	/nfs/dbraw/zinc/98/33/13/697983313.db2.gz	MPHLFNDSQHAHIC-UHFFFAOYSA-N	0	0	182.223	0.487	10	30		ACEERN
C#CCN(CC#C)Cc1csnn1	388642642	697983887	/nfs/dbraw/zinc/98/38/87/697983887.db2.gz	PDUCVVBPYVNIDU-UHFFFAOYSA-N	0	0	191.259	0.607	10	30		ACEERN
C=C[C@H](C)OC(=O)CNC(=O)OC	388648603	697984662	/nfs/dbraw/zinc/98/46/62/697984662.db2.gz	QYSLWQHSLGWKKQ-LURJTMIESA-N	0	0	187.195	0.460	10	30		ACEERN
C=C[C@@H](C)OC(=O)CNC(=O)OC	388648604	697984739	/nfs/dbraw/zinc/98/47/39/697984739.db2.gz	QYSLWQHSLGWKKQ-ZCFIWIBFSA-N	0	0	187.195	0.460	10	30		ACEERN
C#CCCCC(=O)OC[C@@H](C)CO	388657791	697985705	/nfs/dbraw/zinc/98/57/05/697985705.db2.gz	ULOOBXUCNHDUDT-VIFPVBQESA-N	0	0	184.235	0.962	10	30		ACEERN
C#CCCCC(=O)OC[C@H](C)CO	388657790	697985776	/nfs/dbraw/zinc/98/57/76/697985776.db2.gz	ULOOBXUCNHDUDT-SECBINFHSA-N	0	0	184.235	0.962	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)OCC(N)=O	388672340	697986681	/nfs/dbraw/zinc/98/66/81/697986681.db2.gz	YFNDHJHXBXIEHD-ZETCQYMHSA-N	0	0	185.223	0.617	10	30		ACEERN
CC(=NNCC(N)=O)c1ccoc1	388678144	697986685	/nfs/dbraw/zinc/98/66/85/697986685.db2.gz	ZMOVCVGZOWADAC-UHFFFAOYSA-N	0	0	181.195	0.079	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)OCC(N)=O	388672338	697986820	/nfs/dbraw/zinc/98/68/20/697986820.db2.gz	YFNDHJHXBXIEHD-SSDOTTSWSA-N	0	0	185.223	0.617	10	30		ACEERN
C#CCCNC(=O)N[C@@H](CC)CO	388696853	697988182	/nfs/dbraw/zinc/98/81/82/697988182.db2.gz	MJQBOJJJMQMHCK-QMMMGPOBSA-N	0	0	184.239	0.080	10	30		ACEERN
COC[C@@H](C)C=NN1CN=NC1=O	388700180	697988403	/nfs/dbraw/zinc/98/84/03/697988403.db2.gz	MYPWMMSSNZHKLW-LURJTMIESA-N	0	0	184.199	0.100	10	30		ACEERN
COC[C@H](C)C=NN1CN=NC1=O	388700181	697988438	/nfs/dbraw/zinc/98/84/38/697988438.db2.gz	MYPWMMSSNZHKLW-ZCFIWIBFSA-N	0	0	184.199	0.100	10	30		ACEERN
C=CCCOC(=O)[C@H]1CCC(=O)O1	388700990	697988678	/nfs/dbraw/zinc/98/86/78/697988678.db2.gz	NCAFYJHGGXRHJV-SSDOTTSWSA-N	0	0	184.191	0.811	10	30		ACEERN
C=CCCC(=O)O[C@@H]1CCNC1=O	388703224	697988761	/nfs/dbraw/zinc/98/87/61/697988761.db2.gz	NUSYQEQFJSKPPE-SSDOTTSWSA-N	0	0	183.207	0.384	10	30		ACEERN
C#CCN(CC#C)CCOC(C)C	388710506	697988970	/nfs/dbraw/zinc/98/89/70/697988970.db2.gz	PLYSAYRQYAPBTK-UHFFFAOYSA-N	0	0	179.263	0.980	10	30		ACEERN
C[C@@H]1CCCCC1=NNCC(N)=O	388716793	697989551	/nfs/dbraw/zinc/98/95/51/697989551.db2.gz	RCOSOWLKTXCEDA-SSDOTTSWSA-N	0	0	183.255	0.627	10	30		ACEERN
C[C@H]1CCCCC1=NNCC(N)=O	388716794	697989752	/nfs/dbraw/zinc/98/97/52/697989752.db2.gz	RCOSOWLKTXCEDA-ZETCQYMHSA-N	0	0	183.255	0.627	10	30		ACEERN
CC#CC(=O)NCCOC(C)(C)C	388743501	697992131	/nfs/dbraw/zinc/99/21/31/697992131.db2.gz	YNWFALYKEJWGKK-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
CC#CC(=O)N(C)CC1(CO)CC1	388747563	697992633	/nfs/dbraw/zinc/99/26/33/697992633.db2.gz	ZHSKDOOOXVWXGW-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCNC(=O)C[C@@H](O)CCC	388768925	697993991	/nfs/dbraw/zinc/99/39/91/697993991.db2.gz	GBQOPJXIQSHIGG-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
CC(C)OCCC(=O)N(C)CC#N	388769793	697994094	/nfs/dbraw/zinc/99/40/94/697994094.db2.gz	GJGZYZHSWUFYMI-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
C#CCN(C)C(=O)Cc1ccoc1	388768284	697994353	/nfs/dbraw/zinc/99/43/53/697994353.db2.gz	GAIUTPUDSCWTRC-UHFFFAOYSA-N	0	0	177.203	0.914	10	30		ACEERN
C#CCCNC(=O)C[C@H](O)CCC	388768923	697994393	/nfs/dbraw/zinc/99/43/93/697994393.db2.gz	GBQOPJXIQSHIGG-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
C#CCCNC(=O)CCCC(C)=O	388779654	697994709	/nfs/dbraw/zinc/99/47/09/697994709.db2.gz	JHGYYVHOXQUCHX-UHFFFAOYSA-N	0	0	181.235	0.885	10	30		ACEERN
C=CCOCC(=O)OC[C@@H](C)C#N	388778721	697994760	/nfs/dbraw/zinc/99/47/60/697994760.db2.gz	JBHUTJRPHISXHO-QMMMGPOBSA-N	0	0	183.207	0.892	10	30		ACEERN
C=CCOCC(=O)OC[C@H](C)C#N	388778713	697994881	/nfs/dbraw/zinc/99/48/81/697994881.db2.gz	JBHUTJRPHISXHO-MRVPVSSYSA-N	0	0	183.207	0.892	10	30		ACEERN
C#CC(=O)NCCCCC(=O)OC	388788248	697995951	/nfs/dbraw/zinc/99/59/51/697995951.db2.gz	LHNTXDPFMOUGFK-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H]1COCCO1	388797613	697996388	/nfs/dbraw/zinc/99/63/88/697996388.db2.gz	NOAHKQAFZOLZTL-HTQZYQBOSA-N	0	0	186.207	0.520	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H]1COCCO1	388797616	697996432	/nfs/dbraw/zinc/99/64/32/697996432.db2.gz	NOAHKQAFZOLZTL-SFYZADRCSA-N	0	0	186.207	0.520	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H]1COCCO1	388797615	697996507	/nfs/dbraw/zinc/99/65/07/697996507.db2.gz	NOAHKQAFZOLZTL-JGVFFNPUSA-N	0	0	186.207	0.520	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H]1COCCO1	388797618	697996545	/nfs/dbraw/zinc/99/65/45/697996545.db2.gz	NOAHKQAFZOLZTL-YUMQZZPRSA-N	0	0	186.207	0.520	10	30		ACEERN
COC(=O)C[C@H](C)NC(=O)[C@H](C)C#N	388835480	697999172	/nfs/dbraw/zinc/99/91/72/697999172.db2.gz	VMKUJDOUZKCOQH-RQJHMYQMSA-N	0	0	198.222	0.214	10	30		ACEERN
COC(=O)C[C@H](C)NC(=O)[C@@H](C)C#N	388835477	697999506	/nfs/dbraw/zinc/99/95/06/697999506.db2.gz	VMKUJDOUZKCOQH-BQBZGAKWSA-N	0	0	198.222	0.214	10	30		ACEERN
C=CCCC(CC)=NNCC(N)=O	388846360	697999894	/nfs/dbraw/zinc/99/98/94/697999894.db2.gz	ZMMHDJBKCCIOHE-UHFFFAOYSA-N	0	0	183.255	0.794	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCN(C)C1=O	388853904	698000491	/nfs/dbraw/zinc/00/04/91/698000491.db2.gz	CBJJHDVJYWMYRC-SSDOTTSWSA-N	0	0	183.207	0.194	10	30		ACEERN
C=CCOC(=O)[C@H]1CCN(C)C1=O	388853905	698000520	/nfs/dbraw/zinc/00/05/20/698000520.db2.gz	CBJJHDVJYWMYRC-ZETCQYMHSA-N	0	0	183.207	0.194	10	30		ACEERN
CO[C@@H](C)C(=O)O[C@@H](C#N)C1CC1	388871220	698000882	/nfs/dbraw/zinc/00/08/82/698000882.db2.gz	GYZIZGFTCLQUNU-XPUUQOCRSA-N	0	0	183.207	0.867	10	30		ACEERN
CO[C@H](C)C(=O)O[C@H](C#N)C1CC1	388871197	698001017	/nfs/dbraw/zinc/00/10/17/698001017.db2.gz	GYZIZGFTCLQUNU-HTRCEHHLSA-N	0	0	183.207	0.867	10	30		ACEERN
CO[C@H](C)C(=O)O[C@@H](C#N)C1CC1	388871211	698001136	/nfs/dbraw/zinc/00/11/36/698001136.db2.gz	GYZIZGFTCLQUNU-SVRRBLITSA-N	0	0	183.207	0.867	10	30		ACEERN
CO[C@@H](C)C(=O)O[C@H](C#N)C1CC1	388871203	698001236	/nfs/dbraw/zinc/00/12/36/698001236.db2.gz	GYZIZGFTCLQUNU-POYBYMJQSA-N	0	0	183.207	0.867	10	30		ACEERN
CCN(CC#N)Cc1cncnc1	388905693	698002255	/nfs/dbraw/zinc/00/22/55/698002255.db2.gz	OHRNXGHIEZYGJO-UHFFFAOYSA-N	0	0	176.223	0.822	10	30		ACEERN
C=C[C@@H](C)OC(=O)c1ncn(C)n1	388918997	698002744	/nfs/dbraw/zinc/00/27/44/698002744.db2.gz	REDNZJPFEMTXJU-ZCFIWIBFSA-N	0	0	181.195	0.546	10	30		ACEERN
CN(CC1CC1)C(=O)NCCC#N	388913421	698002860	/nfs/dbraw/zinc/00/28/60/698002860.db2.gz	PYZYRKSUWRQLQQ-UHFFFAOYSA-N	0	0	181.239	0.951	10	30		ACEERN
C=C[C@H](C)OC(=O)c1ncn(C)n1	388918995	698002989	/nfs/dbraw/zinc/00/29/89/698002989.db2.gz	REDNZJPFEMTXJU-LURJTMIESA-N	0	0	181.195	0.546	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H](C)OC	393322182	698014770	/nfs/dbraw/zinc/01/47/70/698014770.db2.gz	DARUOOHNRBMWEY-SFYZADRCSA-N	0	0	170.208	0.976	10	30		ACEERN
C=CCOC(=O)CC1(CO)CC1	393319161	698014888	/nfs/dbraw/zinc/01/48/88/698014888.db2.gz	BYHJQJBHZIPKDI-UHFFFAOYSA-N	0	0	170.208	0.878	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H](C)OC	393322179	698014989	/nfs/dbraw/zinc/01/49/89/698014989.db2.gz	DARUOOHNRBMWEY-HTQZYQBOSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@H](C)OC	393322180	698015004	/nfs/dbraw/zinc/01/50/04/698015004.db2.gz	DARUOOHNRBMWEY-JGVFFNPUSA-N	0	0	170.208	0.976	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@H](C)OC	393322184	698015062	/nfs/dbraw/zinc/01/50/62/698015062.db2.gz	DARUOOHNRBMWEY-YUMQZZPRSA-N	0	0	170.208	0.976	10	30		ACEERN
C#CCNC(=O)N(CC)C1CC1	393322315	698015564	/nfs/dbraw/zinc/01/55/64/698015564.db2.gz	DVIIBEXIGZKTES-UHFFFAOYSA-N	0	0	166.224	0.814	10	30		ACEERN
C=CCOC(=O)Cc1cc[nH]n1	393330036	698016149	/nfs/dbraw/zinc/01/61/49/698016149.db2.gz	GBDUTCBGNNOPDY-UHFFFAOYSA-N	0	0	166.180	0.681	10	30		ACEERN
CON=CC(=O)N1CC(C)(F)C1	393332686	698016725	/nfs/dbraw/zinc/01/67/25/698016725.db2.gz	QIIMGTZHNJHCMX-UHFFFAOYSA-N	0	0	174.175	0.189	10	30		ACEERN
C=C(CO)C(=O)N(C)CC(C)C	393347119	698016987	/nfs/dbraw/zinc/01/69/87/698016987.db2.gz	GDWARSHESZFGSZ-UHFFFAOYSA-N	0	0	171.240	0.649	10	30		ACEERN
C(=NNC1CC1)c1cocn1	393431379	698017723	/nfs/dbraw/zinc/01/77/23/698017723.db2.gz	IVJPHLPMXFDXLQ-UHFFFAOYSA-N	0	0	151.169	0.761	10	30		ACEERN
CC1(C=NN2CCOCC2)COC1	393425298	698017771	/nfs/dbraw/zinc/01/77/71/698017771.db2.gz	CLHOODSAHVJYCX-UHFFFAOYSA-N	0	0	184.239	0.341	10	30		ACEERN
CC(=NNC1CC1)c1cnnn1C	393476889	698018290	/nfs/dbraw/zinc/01/82/90/698018290.db2.gz	FUROOLCRKUSTSG-UHFFFAOYSA-N	0	0	179.227	0.291	10	30		ACEERN
CC#CCOC(=O)COCC1CC1	393705377	698022169	/nfs/dbraw/zinc/02/21/69/698022169.db2.gz	DEJBYMIMVXSIHL-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C=C(C)CNN=Cc1cnc(N)nc1	393692445	698022295	/nfs/dbraw/zinc/02/22/95/698022295.db2.gz	YBPFILSTCULGLE-UHFFFAOYSA-N	0	0	191.238	0.389	10	30		ACEERN
CON=CC(=O)N1CCC[C@@H](C)C1	393712431	698023195	/nfs/dbraw/zinc/02/31/95/698023195.db2.gz	CPNDUUFRRGZQIE-MRVPVSSYSA-N	0	0	184.239	0.877	10	30		ACEERN
C=C(C)COC(=O)[C@@H](C)NC(C)=O	393711641	698023327	/nfs/dbraw/zinc/02/33/27/698023327.db2.gz	NDNAZQIVDAWHBA-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
COCCCNN=C1CCCOC1	393713055	698023876	/nfs/dbraw/zinc/02/38/76/698023876.db2.gz	AMTSQZKDLGWBAG-UHFFFAOYSA-N	0	0	186.255	0.779	10	30		ACEERN
C#C[C@H](CC)OC(=O)C1(C)COC1	393716580	698024450	/nfs/dbraw/zinc/02/44/50/698024450.db2.gz	VVGOLGBJGYFXBU-MRVPVSSYSA-N	0	0	182.219	0.978	10	30		ACEERN
C#C[C@@H](CC)OC(=O)C1(C)COC1	393716721	698024681	/nfs/dbraw/zinc/02/46/81/698024681.db2.gz	VVGOLGBJGYFXBU-QMMMGPOBSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCN(C(=O)NCC=C)C1CC1	393718229	698024901	/nfs/dbraw/zinc/02/49/01/698024901.db2.gz	TVQDZVSFQDGEBV-UHFFFAOYSA-N	0	0	178.235	0.980	10	30		ACEERN
C=C(C)CNN=Cc1cnn(C)c1	393718124	698024957	/nfs/dbraw/zinc/02/49/57/698024957.db2.gz	RNVGBZZNIPUXOT-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
C#CCN(CC#N)C[C@@H]1CCOC1	393719276	698025666	/nfs/dbraw/zinc/02/56/66/698025666.db2.gz	BFSUEAKMTDFHMK-JTQLQIEISA-N	0	0	178.235	0.482	10	30		ACEERN
C#CCN(CC#N)C[C@H]1CCOC1	393719280	698026487	/nfs/dbraw/zinc/02/64/87/698026487.db2.gz	BFSUEAKMTDFHMK-SNVBAGLBSA-N	0	0	178.235	0.482	10	30		ACEERN
COCCCC=NN1CN=NC1=O	393720922	698026657	/nfs/dbraw/zinc/02/66/57/698026657.db2.gz	VAESWNYIJGEFRJ-UHFFFAOYSA-N	0	0	184.199	0.244	10	30		ACEERN
C=C[C@H](C)OC(=O)c1cnnn1C	393722650	698026847	/nfs/dbraw/zinc/02/68/47/698026847.db2.gz	IWSDJLNSFYMBTA-LURJTMIESA-N	0	0	181.195	0.546	10	30		ACEERN
C=C[C@@H](C)OC(=O)c1cnnn1C	393722651	698026951	/nfs/dbraw/zinc/02/69/51/698026951.db2.gz	IWSDJLNSFYMBTA-ZCFIWIBFSA-N	0	0	181.195	0.546	10	30		ACEERN
C[C@@H](C#N)COC(=O)c1cocn1	393723391	698027157	/nfs/dbraw/zinc/02/71/57/698027157.db2.gz	MVCMGBXTBBWBJH-LURJTMIESA-N	0	0	180.163	0.991	10	30		ACEERN
C[C@H](C#N)COC(=O)c1cocn1	393723392	698027415	/nfs/dbraw/zinc/02/74/15/698027415.db2.gz	MVCMGBXTBBWBJH-ZCFIWIBFSA-N	0	0	180.163	0.991	10	30		ACEERN
C#CCOCSc1nncn1CC	393914237	698028026	/nfs/dbraw/zinc/02/80/26/698028026.db2.gz	CITOCTITJCNDST-UHFFFAOYSA-N	0	0	197.263	0.997	10	30		ACEERN
CCSCC=NNC(=S)NC	393913560	698028243	/nfs/dbraw/zinc/02/82/43/698028243.db2.gz	FLZNLGSMEPAETQ-UHFFFAOYSA-N	0	0	191.325	0.819	10	30		ACEERN
C#CCN(CC#C)CCOCC=C	393917519	698028273	/nfs/dbraw/zinc/02/82/73/698028273.db2.gz	XZDOQIUNXRVSHH-UHFFFAOYSA-N	0	0	177.247	0.757	10	30		ACEERN
CON=Cc1conc1C	393916774	698028331	/nfs/dbraw/zinc/02/83/31/698028331.db2.gz	KHQSQOMQBKJRLX-UHFFFAOYSA-N	0	0	140.142	0.963	10	30		ACEERN
N#CC1(CC(=O)OCCCO)CC1	393928420	698028736	/nfs/dbraw/zinc/02/87/36/698028736.db2.gz	KZLZDZBNARHKGV-UHFFFAOYSA-N	0	0	183.207	0.606	10	30		ACEERN
OCCNN=Cc1ccoc1	393919805	698028925	/nfs/dbraw/zinc/02/89/25/698028925.db2.gz	DKWQNLALACWVGH-UHFFFAOYSA-N	0	0	154.169	0.195	10	30		ACEERN
COC[C@@H](C#N)OC(=O)C1CCC1	394209505	698029727	/nfs/dbraw/zinc/02/97/27/698029727.db2.gz	AHRAXCDZBWGXBS-MRVPVSSYSA-N	0	0	183.207	0.868	10	30		ACEERN
CCN(CCC#N)CC[N+](=O)[O-]	394296639	698029861	/nfs/dbraw/zinc/02/98/61/698029861.db2.gz	BDEKQWVRLVELFQ-UHFFFAOYSA-N	0	0	171.200	0.499	10	30		ACEERN
COC[C@H](C#N)OC(=O)C1CCC1	394209506	698029870	/nfs/dbraw/zinc/02/98/70/698029870.db2.gz	AHRAXCDZBWGXBS-QMMMGPOBSA-N	0	0	183.207	0.868	10	30		ACEERN
CCc1ocnc1C(=O)OCC#N	394318234	698030380	/nfs/dbraw/zinc/03/03/80/698030380.db2.gz	HNLJMJAOQBOJRT-UHFFFAOYSA-N	0	0	180.163	0.917	10	30		ACEERN
C#CCN(CC)C(=O)c1ccncn1	396436963	698036201	/nfs/dbraw/zinc/03/62/01/698036201.db2.gz	HCOSTDFBIBSIGU-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
CC[C@@H](CC#N)NCC(=O)N(C)OC	397529663	698039051	/nfs/dbraw/zinc/03/90/51/698039051.db2.gz	YYMDMLFJGCWPMI-QMMMGPOBSA-N	0	0	199.254	0.288	10	30		ACEERN
CC[C@H](CC#N)NCC(=O)N(C)OC	397529661	698039181	/nfs/dbraw/zinc/03/91/81/698039181.db2.gz	YYMDMLFJGCWPMI-MRVPVSSYSA-N	0	0	199.254	0.288	10	30		ACEERN
Cc1nocc1CNCCC#N	398022519	698040954	/nfs/dbraw/zinc/04/09/54/698040954.db2.gz	WHYMLBWAAVMIJF-UHFFFAOYSA-N	0	0	165.196	0.986	10	30		ACEERN
C[C@@H](C#N)C(=O)NN1CCCC1	606250505	698046277	/nfs/dbraw/zinc/04/62/77/698046277.db2.gz	ORJJQJNFIFWQPR-ZETCQYMHSA-N	0	0	167.212	0.273	10	30		ACEERN
C#CCCSCCC(=O)NC	399164950	698043054	/nfs/dbraw/zinc/04/30/54/698043054.db2.gz	AWHYGOSDWVXZTL-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
C#CC(=O)NCc1ccc(C#N)cc1	606258963	698048020	/nfs/dbraw/zinc/04/80/20/698048020.db2.gz	BREPAUJBENQGTM-UHFFFAOYSA-N	0	0	184.198	0.808	10	30		ACEERN
CCOC(=O)C#Cc1ccc(N)nc1	585143658	698044636	/nfs/dbraw/zinc/04/46/36/698044636.db2.gz	FETXOJXPHXMUDZ-UHFFFAOYSA-N	0	0	190.202	0.578	10	30		ACEERN
C(#Cc1cn[nH]c1)Cn1ccnc1	585145522	698044715	/nfs/dbraw/zinc/04/47/15/698044715.db2.gz	ZMWZHOPNPCJCDW-UHFFFAOYSA-N	0	0	172.191	0.658	10	30		ACEERN
CC[C@@H](CO)NC(=O)CC1(C#N)CC1	590150881	698044776	/nfs/dbraw/zinc/04/47/76/698044776.db2.gz	QWLUTPGIENWKCD-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
C#CCN1CC[C@](C)(C#N)C1	606243890	698045393	/nfs/dbraw/zinc/04/53/93/698045393.db2.gz	VJFIIFHJWXCFRD-SECBINFHSA-N	0	0	148.209	0.855	10	30		ACEERN
C#CCN1CC[C@@](C)(C#N)C1	606243891	698045433	/nfs/dbraw/zinc/04/54/33/698045433.db2.gz	VJFIIFHJWXCFRD-VIFPVBQESA-N	0	0	148.209	0.855	10	30		ACEERN
C#CC(=O)N1CCC[C@H](C#C)C1	606247746	698045573	/nfs/dbraw/zinc/04/55/73/698045573.db2.gz	COMMXQLKVJOCRS-VIFPVBQESA-N	0	0	161.204	0.491	10	30		ACEERN
C#CC(=O)N1CC[C@](C)(C#N)C1	606248562	698045583	/nfs/dbraw/zinc/04/55/83/698045583.db2.gz	BMAOIEHCBWCSHT-SECBINFHSA-N	0	0	162.192	0.382	10	30		ACEERN
C#CC(=O)N1CC[C@@](C)(C#N)C1	606248563	698045600	/nfs/dbraw/zinc/04/56/00/698045600.db2.gz	BMAOIEHCBWCSHT-VIFPVBQESA-N	0	0	162.192	0.382	10	30		ACEERN
C#CC(=O)N1CCC(F)CC1	606245124	698045958	/nfs/dbraw/zinc/04/59/58/698045958.db2.gz	HPHIZXJLEPDBGO-UHFFFAOYSA-N	0	0	155.172	0.580	10	30		ACEERN
C#CC(=O)N1OC2CCC1CC2	606248052	698045993	/nfs/dbraw/zinc/04/59/93/698045993.db2.gz	ICTXLWKBQVCMPO-UHFFFAOYSA-N	0	0	165.192	0.705	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](C#C)C1	606247745	698046008	/nfs/dbraw/zinc/04/60/08/698046008.db2.gz	COMMXQLKVJOCRS-SECBINFHSA-N	0	0	161.204	0.491	10	30		ACEERN
COC(=O)N1CC[C@@](C)(C#N)C1	606250662	698046177	/nfs/dbraw/zinc/04/61/77/698046177.db2.gz	RKZYFTGCOHSXEQ-QMMMGPOBSA-N	0	0	168.196	0.988	10	30		ACEERN
C#CC(=O)Nc1ccn(CC)n1	606249246	698046222	/nfs/dbraw/zinc/04/62/22/698046222.db2.gz	AOOPQGNEWNNEAC-UHFFFAOYSA-N	0	0	163.180	0.475	10	30		ACEERN
COC(=O)N1CC[C@](C)(C#N)C1	606250661	698046367	/nfs/dbraw/zinc/04/63/67/698046367.db2.gz	RKZYFTGCOHSXEQ-MRVPVSSYSA-N	0	0	168.196	0.988	10	30		ACEERN
COC(=O)[C@]1(C#N)CCCOC1	606250470	698046512	/nfs/dbraw/zinc/04/65/12/698046512.db2.gz	YIOMHCVNBBHJAP-QMMMGPOBSA-N	0	0	169.180	0.480	10	30		ACEERN
C[C@H](C#N)C(=O)NN1CCCC1	606250504	698046558	/nfs/dbraw/zinc/04/65/58/698046558.db2.gz	ORJJQJNFIFWQPR-SSDOTTSWSA-N	0	0	167.212	0.273	10	30		ACEERN
COC(=O)[C@@]1(C#N)CCCOC1	606250469	698046580	/nfs/dbraw/zinc/04/65/80/698046580.db2.gz	YIOMHCVNBBHJAP-MRVPVSSYSA-N	0	0	169.180	0.480	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)CC#N)C1	606253691	698046779	/nfs/dbraw/zinc/04/67/79/698046779.db2.gz	FAFLDGBCYRHOAD-SECBINFHSA-N	0	0	176.219	0.772	10	30		ACEERN
C#CC1CCN(C(=O)CC#N)CC1	606253683	698046823	/nfs/dbraw/zinc/04/68/23/698046823.db2.gz	AFFFCFPNYRBCDH-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)CC#N)C1	606253692	698046841	/nfs/dbraw/zinc/04/68/41/698046841.db2.gz	FAFLDGBCYRHOAD-VIFPVBQESA-N	0	0	176.219	0.772	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C)O[C@@H](C)C1	606256382	698047107	/nfs/dbraw/zinc/04/71/07/698047107.db2.gz	OGGNAELXRMDKQS-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC(=O)N1C[C@H](OC)CC[C@@H]1C	606256584	698047158	/nfs/dbraw/zinc/04/71/58/698047158.db2.gz	ZGUKNEHOIPPOSS-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC(=O)N1C[C@@H](OC)CC[C@H]1C	606256583	698047227	/nfs/dbraw/zinc/04/72/27/698047227.db2.gz	ZGUKNEHOIPPOSS-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC1(O)CCN(C(=O)CC)CC1	606255333	698047385	/nfs/dbraw/zinc/04/73/85/698047385.db2.gz	AZQFBURUXLYZGJ-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC(=O)N1C[C@H](C)C(O)[C@@H](C)C1	606256274	698047507	/nfs/dbraw/zinc/04/75/07/698047507.db2.gz	CGHJJJHEXXJOHC-YUMQZZPRSA-N	0	0	181.235	0.095	10	30		ACEERN
C#CC(=O)N1C[C@H](C)[C@@H](O)[C@H](C)C1	606256273	698047519	/nfs/dbraw/zinc/04/75/19/698047519.db2.gz	CGHJJJHEXXJOHC-MBTKJCJQSA-N	0	0	181.235	0.095	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)C(O)[C@H](C)C1	606256272	698047546	/nfs/dbraw/zinc/04/75/46/698047546.db2.gz	CGHJJJHEXXJOHC-HTQZYQBOSA-N	0	0	181.235	0.095	10	30		ACEERN
C#CC(=O)N1C[C@@H](OC)CC[C@@H]1C	606256585	698047624	/nfs/dbraw/zinc/04/76/24/698047624.db2.gz	ZGUKNEHOIPPOSS-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC(=O)N1C[C@H](OC)CC[C@H]1C	606256586	698047976	/nfs/dbraw/zinc/04/79/76/698047976.db2.gz	ZGUKNEHOIPPOSS-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CC1(O)CCN(C(=O)OC)CC1	606257107	698047970	/nfs/dbraw/zinc/04/79/70/698047970.db2.gz	RNTNQYFAOJMBJX-UHFFFAOYSA-N	0	0	183.207	0.213	10	30		ACEERN
C#CC(=O)N1CCC(SC)CC1	606257240	698048076	/nfs/dbraw/zinc/04/80/76/698048076.db2.gz	HVZMVXWIKUOVJJ-UHFFFAOYSA-N	0	0	183.276	0.974	10	30		ACEERN
C#CCN1CCO[C@@H](C(F)F)CC1	606261088	698048226	/nfs/dbraw/zinc/04/82/26/698048226.db2.gz	YTMGPEZBUBLCDW-MRVPVSSYSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCN1CCO[C@](C)(C(F)F)C1	606261091	698048241	/nfs/dbraw/zinc/04/82/41/698048241.db2.gz	YVNOSVODKIUJQL-VIFPVBQESA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCN1CCO[C@@](C)(C(F)F)C1	606261090	698048255	/nfs/dbraw/zinc/04/82/55/698048255.db2.gz	YVNOSVODKIUJQL-SECBINFHSA-N	0	0	189.205	0.976	10	30		ACEERN
C=C(Cl)Cn1nc(C)n(C)c1=O	606260374	698048270	/nfs/dbraw/zinc/04/82/70/698048270.db2.gz	NYGRUNJQFGMNFK-UHFFFAOYSA-N	0	0	187.630	0.643	10	30		ACEERN
C#CCN1CCO[C@H](C(F)F)CC1	606261089	698048353	/nfs/dbraw/zinc/04/83/53/698048353.db2.gz	YTMGPEZBUBLCDW-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CC(C)(C)NC(=O)c1cccnn1	606260883	698048485	/nfs/dbraw/zinc/04/84/85/698048485.db2.gz	OFFBNVDMPCYXRB-UHFFFAOYSA-N	0	0	189.218	0.618	10	30		ACEERN
C#CC(=O)Nc1ccc(N(C)C)nc1	606260857	698048512	/nfs/dbraw/zinc/04/85/12/698048512.db2.gz	FHDYATFCNOGANK-UHFFFAOYSA-N	0	0	189.218	0.719	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1cn(C)nn1	606266198	698048967	/nfs/dbraw/zinc/04/89/67/698048967.db2.gz	DOTVFMSOCHSBSJ-LURJTMIESA-N	0	0	193.210	0.303	10	30		ACEERN
C#CC(=O)N1CCO[C@](C)(C2CC2)C1	606265843	698048974	/nfs/dbraw/zinc/04/89/74/698048974.db2.gz	FGJKQBMTKWRGFO-NSHDSACASA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CCC(=O)CC1	606265960	698048977	/nfs/dbraw/zinc/04/89/77/698048977.db2.gz	QHKZIPHBVVEFPX-MRVPVSSYSA-N	0	0	193.246	0.884	10	30		ACEERN
N#CC1(C(=O)NN2CCCC2)CCC1	606265881	698049008	/nfs/dbraw/zinc/04/90/08/698049008.db2.gz	KKRUEMDQCRXWMR-UHFFFAOYSA-N	0	0	193.250	0.807	10	30		ACEERN
C#CC1(O)CCN(C(=O)C2CC2)CC1	606265915	698049098	/nfs/dbraw/zinc/04/90/98/698049098.db2.gz	MVGIHKQRUWGIMG-UHFFFAOYSA-N	0	0	193.246	0.383	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1cn(C)nn1	606266202	698049211	/nfs/dbraw/zinc/04/92/11/698049211.db2.gz	DOTVFMSOCHSBSJ-ZCFIWIBFSA-N	0	0	193.210	0.303	10	30		ACEERN
C#CC(=O)N1CCC2(CCOCC2)C1	606265827	698049242	/nfs/dbraw/zinc/04/92/42/698049242.db2.gz	CTWGPGVQSTXKLH-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
C#CC(=O)N1CCO[C@@](C)(C2CC2)C1	606265842	698049324	/nfs/dbraw/zinc/04/93/24/698049324.db2.gz	FGJKQBMTKWRGFO-LLVKDONJSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC1(O)CCN(C(=O)/C=C/C)CC1	606265819	698049266	/nfs/dbraw/zinc/04/92/66/698049266.db2.gz	AMMSZRLRSFWSTP-HWKANZROSA-N	0	0	193.246	0.549	10	30		ACEERN
C#CC1(O)CCN(C(=O)/C=C\C)CC1	606265820	698049320	/nfs/dbraw/zinc/04/93/20/698049320.db2.gz	AMMSZRLRSFWSTP-HYXAFXHYSA-N	0	0	193.246	0.549	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CCC(=O)CC1	606265961	698049361	/nfs/dbraw/zinc/04/93/61/698049361.db2.gz	QHKZIPHBVVEFPX-QMMMGPOBSA-N	0	0	193.246	0.884	10	30		ACEERN
N#CCC(=O)N[C@H]1COC2(CCC2)C1	606267419	698049522	/nfs/dbraw/zinc/04/95/22/698049522.db2.gz	NLTSIYWIXCZKBB-MRVPVSSYSA-N	0	0	194.234	0.728	10	30		ACEERN
CC(C)=CC(=O)N1CCOC[C@@H]1C#N	606267446	698049620	/nfs/dbraw/zinc/04/96/20/698049620.db2.gz	DXUJXABOOGRECZ-VIFPVBQESA-N	0	0	194.234	0.704	10	30		ACEERN
N#CCC(=O)N[C@@H]1COC2(CCC2)C1	606267421	698049664	/nfs/dbraw/zinc/04/96/64/698049664.db2.gz	NLTSIYWIXCZKBB-QMMMGPOBSA-N	0	0	194.234	0.728	10	30		ACEERN
CC(C)=CC(=O)N1CCOC[C@H]1C#N	606267442	698049746	/nfs/dbraw/zinc/04/97/46/698049746.db2.gz	DXUJXABOOGRECZ-SECBINFHSA-N	0	0	194.234	0.704	10	30		ACEERN
C#CC1(O)CCN(C(=O)N(C)C)CC1	606270884	698050125	/nfs/dbraw/zinc/05/01/25/698050125.db2.gz	JFLHHNWMTYZDKL-UHFFFAOYSA-N	0	0	196.250	0.128	10	30		ACEERN
C#CC(=O)N1CCCO[C@H](C(C)C)C1	606269270	698050246	/nfs/dbraw/zinc/05/02/46/698050246.db2.gz	BGFPWNUVRFLINK-JTQLQIEISA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC(=O)N1CCCO[C@@H](C(C)C)C1	606269272	698050346	/nfs/dbraw/zinc/05/03/46/698050346.db2.gz	BGFPWNUVRFLINK-SNVBAGLBSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CC1(O)CCN(C(=O)C(C)C)CC1	606269687	698050448	/nfs/dbraw/zinc/05/04/48/698050448.db2.gz	NKPYJRRYEYGCND-UHFFFAOYSA-N	0	0	195.262	0.629	10	30		ACEERN
C#CC1(O)CCN(C(=O)NCC)CC1	606270839	698050457	/nfs/dbraw/zinc/05/04/57/698050457.db2.gz	GMKRITULPAVFJS-UHFFFAOYSA-N	0	0	196.250	0.176	10	30		ACEERN
CC1(C)CC(=O)NCCN1CCC#N	606269589	698050529	/nfs/dbraw/zinc/05/05/29/698050529.db2.gz	LZJRDCBLDBQGTI-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CC(C)OC(=O)N1CCOC[C@H]1C#N	700139737	698052054	/nfs/dbraw/zinc/05/20/54/698052054.db2.gz	HYXNJPWTFXTHTL-MRVPVSSYSA-N	0	0	198.222	0.756	10	30		ACEERN
CC(C)OC(=O)N1CCOC[C@@H]1C#N	700139741	698052234	/nfs/dbraw/zinc/05/22/34/698052234.db2.gz	HYXNJPWTFXTHTL-QMMMGPOBSA-N	0	0	198.222	0.756	10	30		ACEERN
CC#CC(=O)N[C@@H](C)C(OC)OC	701228110	698052510	/nfs/dbraw/zinc/05/25/10/698052510.db2.gz	YKDGLXAZDURUTJ-ZETCQYMHSA-N	0	0	185.223	0.133	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1	701226793	698052516	/nfs/dbraw/zinc/05/25/16/698052516.db2.gz	NUAMLLWROORILQ-RKDXNWHRSA-N	0	0	193.246	0.693	10	30		ACEERN
CC#CC(=O)N[C@H](C)C(OC)OC	701228109	698052524	/nfs/dbraw/zinc/05/25/24/698052524.db2.gz	YKDGLXAZDURUTJ-SSDOTTSWSA-N	0	0	185.223	0.133	10	30		ACEERN
C#CC(=O)N(C)CC(O)(CC)CC	706407863	698054918	/nfs/dbraw/zinc/05/49/18/698054918.db2.gz	AFMPATJCJZSAIS-UHFFFAOYSA-N	0	0	183.251	0.629	10	30		ACEERN
CC(C)(C)OC1CN(C(=O)CC#N)C1	707337248	698055883	/nfs/dbraw/zinc/05/58/83/698055883.db2.gz	YJNBDJUWOOOTSH-UHFFFAOYSA-N	0	0	196.250	0.926	10	30		ACEERN
CSC1CC(NC(=O)CC#N)C1	707254242	698055989	/nfs/dbraw/zinc/05/59/89/698055989.db2.gz	LSHCGQNDSULYDH-UHFFFAOYSA-N	0	0	184.264	0.910	10	30		ACEERN
C#CC(=O)N1CC(OC(C)(C)C)C1	707442170	698056058	/nfs/dbraw/zinc/05/60/58/698056058.db2.gz	WRMGXBDXJMCZJV-UHFFFAOYSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)COC)C1	709566101	698057703	/nfs/dbraw/zinc/05/77/03/698057703.db2.gz	SWABCPPVPATTHL-VIFPVBQESA-N	0	0	181.235	0.505	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1CCCC1	718139258	698066903	/nfs/dbraw/zinc/06/69/03/698066903.db2.gz	MMZHBCFCXCTIPK-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)C1CC1	718139244	698067002	/nfs/dbraw/zinc/06/70/02/698067002.db2.gz	MACSUGJDZZEKSU-IONNQARKSA-N	0	0	181.235	0.143	10	30		ACEERN
C#CCN(C(=O)C#CC)C(C)C	708468479	698057602	/nfs/dbraw/zinc/05/76/02/698057602.db2.gz	BBDRZNIHSWASDH-UHFFFAOYSA-N	0	0	163.220	0.880	10	30		ACEERN
C#CCN(C)S(=O)(=O)C1(C)CC1	710202843	698057799	/nfs/dbraw/zinc/05/77/99/698057799.db2.gz	AKNZFMYISSBOGP-UHFFFAOYSA-N	0	0	187.264	0.434	10	30		ACEERN
N#CCN1C[C@H]2CSC[C@H]2C1	712390880	698058841	/nfs/dbraw/zinc/05/88/41/698058841.db2.gz	QDIQNBZXAFBLGO-OCAPTIKFSA-N	0	0	168.265	0.805	10	30		ACEERN
N#C[C@@H](NC(=O)COC1CC1)C1CC1	716921609	698060427	/nfs/dbraw/zinc/06/04/27/698060427.db2.gz	FTQJBBSUUSZFNA-SECBINFHSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H](CC#N)NC(=O)COC1CC1	716921925	698060431	/nfs/dbraw/zinc/06/04/31/698060431.db2.gz	KHXAWNLUEZHCRL-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](C#N)CNC(=O)COC1CC1	716921689	698060441	/nfs/dbraw/zinc/06/04/41/698060441.db2.gz	HNWUDONCAPPEHC-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)NC1CC1	716844848	698060445	/nfs/dbraw/zinc/06/04/45/698060445.db2.gz	PYDFNUNRBDEQTK-VIFPVBQESA-N	0	0	196.250	0.486	10	30		ACEERN
CC(C)[C@@H](C#N)NC(=O)COC1CC1	716921438	698060461	/nfs/dbraw/zinc/06/04/61/698060461.db2.gz	BWUBYXDTUHLVLC-SECBINFHSA-N	0	0	196.250	0.830	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)COC1CC1	716921439	698060465	/nfs/dbraw/zinc/06/04/65/698060465.db2.gz	BWUBYXDTUHLVLC-VIFPVBQESA-N	0	0	196.250	0.830	10	30		ACEERN
CCN(CCC#N)C(=O)COC1CC1	716921466	698060467	/nfs/dbraw/zinc/06/04/67/698060467.db2.gz	DHDFFVSKXBNVNC-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C#CCN(CC#N)C(=O)COC1CC1	716921693	698060472	/nfs/dbraw/zinc/06/04/72/698060472.db2.gz	HUDNHXALWFEQFF-UHFFFAOYSA-N	0	0	192.218	0.151	10	30		ACEERN
N#C[C@H](NC(=O)COC1CC1)C1CC1	716921610	698060477	/nfs/dbraw/zinc/06/04/77/698060477.db2.gz	FTQJBBSUUSZFNA-VIFPVBQESA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H](C#N)CNC(=O)COC1CC1	716921687	698060485	/nfs/dbraw/zinc/06/04/85/698060485.db2.gz	HNWUDONCAPPEHC-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)COC1CC1	716921941	698060596	/nfs/dbraw/zinc/06/05/96/698060596.db2.gz	KQKQBBKMHDFMPZ-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CC(C)(C#N)CNC(=O)COC1CC1	716922737	698060632	/nfs/dbraw/zinc/06/06/32/698060632.db2.gz	QPDDSPJBSZXHAF-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(C)(C#N)NC(=O)COC1CC1	716922300	698060650	/nfs/dbraw/zinc/06/06/50/698060650.db2.gz	NQPPNLSDZXWZEZ-UHFFFAOYSA-N	0	0	182.223	0.584	10	30		ACEERN
CN(CC#N)C(=O)COC1CC1	716924368	698060656	/nfs/dbraw/zinc/06/06/56/698060656.db2.gz	WHWCCXCXHDCTQC-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)COC1CC1	716923526	698060664	/nfs/dbraw/zinc/06/06/64/698060664.db2.gz	TXBYVVLDHWLWBV-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
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C[C@H](C#N)NC(=O)COC1CC1	716922263	698060890	/nfs/dbraw/zinc/06/08/90/698060890.db2.gz	MEJADBFXAXKTCL-ZCFIWIBFSA-N	0	0	168.196	0.194	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)COC1CC1	716922753	698060896	/nfs/dbraw/zinc/06/08/96/698060896.db2.gz	QUWRSXHQVXFFMS-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
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C[C@@H](C#N)NC(=O)COC1CC1	716922261	698060923	/nfs/dbraw/zinc/06/09/23/698060923.db2.gz	MEJADBFXAXKTCL-LURJTMIESA-N	0	0	168.196	0.194	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CCC	716946640	698061027	/nfs/dbraw/zinc/06/10/27/698061027.db2.gz	CXKDIXBIRXPPEJ-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C#CC	716945464	698061075	/nfs/dbraw/zinc/06/10/75/698061075.db2.gz	AJEJKWOLEWXBCW-VIFPVBQESA-N	0	0	179.219	0.164	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)COC1CC1	716944109	698061100	/nfs/dbraw/zinc/06/11/00/698061100.db2.gz	IZLXZWNPJNJPOI-JTQLQIEISA-N	0	0	196.250	0.974	10	30		ACEERN
C#CC[C@H](COC)NC(=O)C#CC	716945461	698061117	/nfs/dbraw/zinc/06/11/17/698061117.db2.gz	AJEJKWOLEWXBCW-SECBINFHSA-N	0	0	179.219	0.164	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)C(F)F	716945527	698061123	/nfs/dbraw/zinc/06/11/23/698061123.db2.gz	ARCLFRSOJAJBGT-LURJTMIESA-N	0	0	191.177	0.406	10	30		ACEERN
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C#CC[C@@H](COC)NC(=O)C1CC1	716947359	698061147	/nfs/dbraw/zinc/06/11/47/698061147.db2.gz	FIOWVUUFTBWVSL-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC[C@H](COC)NC(=O)CCC	716946639	698061176	/nfs/dbraw/zinc/06/11/76/698061176.db2.gz	CXKDIXBIRXPPEJ-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
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C#CC[C@H](COC)NC(=O)CC	716948739	698061233	/nfs/dbraw/zinc/06/12/33/698061233.db2.gz	KKURTOVJCVPQAW-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CC	716948740	698061239	/nfs/dbraw/zinc/06/12/39/698061239.db2.gz	KKURTOVJCVPQAW-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
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C#CC[C@H](COC)NC(=O)C1CC1	716947355	698061323	/nfs/dbraw/zinc/06/13/23/698061323.db2.gz	FIOWVUUFTBWVSL-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
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C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)NCC#N	717217802	698061418	/nfs/dbraw/zinc/06/14/18/698061418.db2.gz	DIZLYVIZBODMRK-RYPBNFRJSA-N	0	0	178.235	0.918	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NCC#N	717217804	698061510	/nfs/dbraw/zinc/06/15/10/698061510.db2.gz	DIZLYVIZBODMRK-XGEHTFHBSA-N	0	0	178.235	0.918	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)NCC#N	717217801	698061557	/nfs/dbraw/zinc/06/15/57/698061557.db2.gz	DIZLYVIZBODMRK-BZNPZCIMSA-N	0	0	178.235	0.918	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NCC#N	717217803	698061611	/nfs/dbraw/zinc/06/16/11/698061611.db2.gz	DIZLYVIZBODMRK-XAVMHZPKSA-N	0	0	178.235	0.918	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H]1C[C@H]1C(=O)NO	717248920	698061887	/nfs/dbraw/zinc/06/18/87/698061887.db2.gz	DAAHQSKICMLJGY-XZBKPIIZSA-N	0	0	155.197	0.784	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H]1C[C@@H]1C(=O)NO	717248918	698061923	/nfs/dbraw/zinc/06/19/23/698061923.db2.gz	DAAHQSKICMLJGY-UCROKIRRSA-N	0	0	155.197	0.784	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@H]1C[C@H]1C(=O)NO	717248917	698061926	/nfs/dbraw/zinc/06/19/26/698061926.db2.gz	DAAHQSKICMLJGY-JRTVQGFMSA-N	0	0	155.197	0.784	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@H]1C[C@@H]1C(=O)NO	717248915	698062142	/nfs/dbraw/zinc/06/21/42/698062142.db2.gz	DAAHQSKICMLJGY-BWBBJGPYSA-N	0	0	155.197	0.784	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CC(C)(C)CO1	717381953	698062263	/nfs/dbraw/zinc/06/22/63/698062263.db2.gz	GWEKMNLTPWIANS-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC(=O)NCC[C@H]1CC(C)(C)CO1	717381955	698062532	/nfs/dbraw/zinc/06/25/32/698062532.db2.gz	GWEKMNLTPWIANS-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C=C[C@H](CO)NC(=O)N1CCCCC1	717430543	698064137	/nfs/dbraw/zinc/06/41/37/698064137.db2.gz	BXYNSEWQWHECOL-SECBINFHSA-N	0	0	198.266	0.729	10	30		ACEERN
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C=CC[C@@H](CO)NC(=O)COC1CC1	717714213	698064810	/nfs/dbraw/zinc/06/48/10/698064810.db2.gz	MZOAFZSZLFOCQC-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC1CCC1	718138623	698066034	/nfs/dbraw/zinc/06/60/34/698066034.db2.gz	AWRSMPPCJTWWHJ-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)(C)CC	718138774	698066039	/nfs/dbraw/zinc/06/60/39/698066039.db2.gz	COSXVRZPQZNYLW-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC1CCC1	718138622	698066104	/nfs/dbraw/zinc/06/61/04/698066104.db2.gz	AWRSMPPCJTWWHJ-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CC	718139121	698066188	/nfs/dbraw/zinc/06/61/88/698066188.db2.gz	JCFFKCUYTIGCOJ-YUMQZZPRSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CC	718139119	698066203	/nfs/dbraw/zinc/06/62/03/698066203.db2.gz	JCFFKCUYTIGCOJ-SFYZADRCSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CC	718139118	698066237	/nfs/dbraw/zinc/06/62/37/698066237.db2.gz	JCFFKCUYTIGCOJ-JGVFFNPUSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)C(C)C	718138965	698066278	/nfs/dbraw/zinc/06/62/78/698066278.db2.gz	HOMUEJJUMIZMHA-IUCAKERBSA-N	0	0	183.251	0.389	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C/C=C\C	718138615	698066289	/nfs/dbraw/zinc/06/62/89/698066289.db2.gz	ASCQJBUAEOSCCB-OTGDBAEDSA-N	0	0	179.219	0.229	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1CC	718138582	698066328	/nfs/dbraw/zinc/06/63/28/698066328.db2.gz	ALYSHMXEQBEZER-HRDYMLBCSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCCC	718138877	698066388	/nfs/dbraw/zinc/06/63/88/698066388.db2.gz	FFLFQTDUAPARPT-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C/C=C/C	718138616	698066419	/nfs/dbraw/zinc/06/64/19/698066419.db2.gz	ASCQJBUAEOSCCB-OZDOJFIYSA-N	0	0	179.219	0.229	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)C(C)C	718138963	698066442	/nfs/dbraw/zinc/06/64/42/698066442.db2.gz	HOMUEJJUMIZMHA-BDAKNGLRSA-N	0	0	183.251	0.389	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)C(C)C	718138966	698066449	/nfs/dbraw/zinc/06/64/49/698066449.db2.gz	HOMUEJJUMIZMHA-RKDXNWHRSA-N	0	0	183.251	0.389	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)CC	718139116	698066459	/nfs/dbraw/zinc/06/64/59/698066459.db2.gz	JCFFKCUYTIGCOJ-HTQZYQBOSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCCC	718138878	698066481	/nfs/dbraw/zinc/06/64/81/698066481.db2.gz	FFLFQTDUAPARPT-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1CC	718138589	698066487	/nfs/dbraw/zinc/06/64/87/698066487.db2.gz	ALYSHMXEQBEZER-IWSPIJDZSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)(C)CC	718138771	698066500	/nfs/dbraw/zinc/06/65/00/698066500.db2.gz	COSXVRZPQZNYLW-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C/C=C/C	718138614	698066519	/nfs/dbraw/zinc/06/65/19/698066519.db2.gz	ASCQJBUAEOSCCB-IFALGVMOSA-N	0	0	179.219	0.229	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)C(C)C	718138964	698066541	/nfs/dbraw/zinc/06/65/41/698066541.db2.gz	HOMUEJJUMIZMHA-DTWKUNHWSA-N	0	0	183.251	0.389	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C/C=C\C	718138617	698066546	/nfs/dbraw/zinc/06/65/46/698066546.db2.gz	ASCQJBUAEOSCCB-YJOJRWLKSA-N	0	0	179.219	0.229	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCCC	718139373	698066645	/nfs/dbraw/zinc/06/66/45/698066645.db2.gz	NMJRYVGWHAGFOF-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC=C	718139395	698066653	/nfs/dbraw/zinc/06/66/53/698066653.db2.gz	OLWONZZMBRFSTJ-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C\CC	718139585	698066663	/nfs/dbraw/zinc/06/66/63/698066663.db2.gz	SVDHIQXLYUSQAZ-JGAIRUGNSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC(C)C	718139577	698066668	/nfs/dbraw/zinc/06/66/68/698066668.db2.gz	SCXALPNZOJWDDH-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)Nc1ncc(Cl)cn1	718217744	698066711	/nfs/dbraw/zinc/06/67/11/698066711.db2.gz	LFURZHLUQAMOMV-ZETCQYMHSA-N	0	0	197.625	0.536	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CCC	718139125	698066745	/nfs/dbraw/zinc/06/67/45/698066745.db2.gz	JDXLVUOQZUYRCB-IUCAKERBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCCC	718139372	698066767	/nfs/dbraw/zinc/06/67/67/698066767.db2.gz	NMJRYVGWHAGFOF-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)(F)F	718143190	698066796	/nfs/dbraw/zinc/06/67/96/698066796.db2.gz	JRKVYNZEZLFMAI-ZCFIWIBFSA-N	0	0	191.177	0.142	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)C1CC1	718139243	698066801	/nfs/dbraw/zinc/06/68/01/698066801.db2.gz	MACSUGJDZZEKSU-CBAPKCEASA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@H](CO)Nc1ncc(C)cn1	718210069	698066805	/nfs/dbraw/zinc/06/68/05/698066805.db2.gz	LHWMOPVQYORNKU-MRVPVSSYSA-N	0	0	177.207	0.191	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)C	718139168	698066811	/nfs/dbraw/zinc/06/68/11/698066811.db2.gz	KGXMYJNAFNKGGD-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C(C)=C/CC	718139584	698066817	/nfs/dbraw/zinc/06/68/17/698066817.db2.gz	SVDHIQXLYUSQAZ-BNICOGTQSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(CC)CC	718139641	698066822	/nfs/dbraw/zinc/06/68/22/698066822.db2.gz	VBAWQXIGTKGVKQ-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(CC)CC	718139643	698066838	/nfs/dbraw/zinc/06/68/38/698066838.db2.gz	VBAWQXIGTKGVKQ-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)CCC=C	718139394	698066846	/nfs/dbraw/zinc/06/68/46/698066846.db2.gz	OLWONZZMBRFSTJ-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CCC	718139122	698066851	/nfs/dbraw/zinc/06/68/51/698066851.db2.gz	JDXLVUOQZUYRCB-BDAKNGLRSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(CC)CC1	718139398	698066875	/nfs/dbraw/zinc/06/68/75/698066875.db2.gz	ORLLPTIPSWOEAG-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CCCC	718195980	698066880	/nfs/dbraw/zinc/06/68/80/698066880.db2.gz	SLHLQGHARARSPT-VHSXEESVSA-N	0	0	197.278	0.923	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCC[C@@H](O)[C@H]1C	718959741	698066887	/nfs/dbraw/zinc/06/68/87/698066887.db2.gz	NRQHURLZVKBMGB-DJLDLDEBSA-N	0	0	196.250	0.518	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)C1CC1	718139245	698066908	/nfs/dbraw/zinc/06/69/08/698066908.db2.gz	MACSUGJDZZEKSU-VXNVDRBHSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)(C)C	718139626	698066918	/nfs/dbraw/zinc/06/69/18/698066918.db2.gz	UVQYSBWCWQWCSO-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(CC)CC1	718139399	698066943	/nfs/dbraw/zinc/06/69/43/698066943.db2.gz	ORLLPTIPSWOEAG-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CCC(C)C	718139578	698066948	/nfs/dbraw/zinc/06/69/48/698066948.db2.gz	SCXALPNZOJWDDH-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)C1CC1	718139242	698066953	/nfs/dbraw/zinc/06/69/53/698066953.db2.gz	MACSUGJDZZEKSU-APPZFPTMSA-N	0	0	181.235	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)CCC	718139127	698066960	/nfs/dbraw/zinc/06/69/60/698066960.db2.gz	JDXLVUOQZUYRCB-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1CCCC1	718139257	698066969	/nfs/dbraw/zinc/06/69/69/698066969.db2.gz	MMZHBCFCXCTIPK-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)C	718139170	698066976	/nfs/dbraw/zinc/06/69/76/698066976.db2.gz	KGXMYJNAFNKGGD-QMMMGPOBSA-N	0	0	169.224	0.143	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CCC	718139124	698066991	/nfs/dbraw/zinc/06/69/91/698066991.db2.gz	JDXLVUOQZUYRCB-DTWKUNHWSA-N	0	0	183.251	0.533	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C/CC	718139586	698067007	/nfs/dbraw/zinc/06/70/07/698067007.db2.gz	SVDHIQXLYUSQAZ-ORZBULNSSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C(C)=C\CC	718139587	698067041	/nfs/dbraw/zinc/06/70/41/698067041.db2.gz	SVDHIQXLYUSQAZ-XZLDQRQTSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)(C)C	718139628	698067045	/nfs/dbraw/zinc/06/70/45/698067045.db2.gz	UVQYSBWCWQWCSO-QMMMGPOBSA-N	0	0	183.251	0.533	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](C(C)=O)C1	722038966	698070631	/nfs/dbraw/zinc/07/06/31/698070631.db2.gz	DKEKTQPBFIYICH-SECBINFHSA-N	0	0	179.219	0.447	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC[C@H](C2CC2)O1	722331303	698070646	/nfs/dbraw/zinc/07/06/46/698070646.db2.gz	HMFWMCILFHVLBI-VHSXEESVSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)NC[C@H]1CC[C@H](C2CC2)O1	722331298	698070664	/nfs/dbraw/zinc/07/06/64/698070664.db2.gz	HMFWMCILFHVLBI-NXEZZACHSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC[C@@H](C2CC2)O1	722331300	698070834	/nfs/dbraw/zinc/07/08/34/698070834.db2.gz	HMFWMCILFHVLBI-UWVGGRQHSA-N	0	0	193.246	0.693	10	30		ACEERN
C#CC(=O)N1CCC[C@H](C(C)=O)C1	722038969	698070906	/nfs/dbraw/zinc/07/09/06/698070906.db2.gz	DKEKTQPBFIYICH-VIFPVBQESA-N	0	0	179.219	0.447	10	30		ACEERN
C#CC(=O)NC[C@H]1CC[C@@H](C2CC2)O1	722331305	698071017	/nfs/dbraw/zinc/07/10/17/698071017.db2.gz	HMFWMCILFHVLBI-ZJUUUORDSA-N	0	0	193.246	0.693	10	30		ACEERN
N#Cc1ccc(N[C@H]2CNOC2)nc1	722487426	698071213	/nfs/dbraw/zinc/07/12/13/698071213.db2.gz	VDDIJKFXJHYAKF-QMMMGPOBSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1ccnc(N[C@H]2CNOC2)c1	722486375	698071249	/nfs/dbraw/zinc/07/12/49/698071249.db2.gz	NOTQNRDBGNLXQB-QMMMGPOBSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1ncccc1N[C@@H]1CNOC1	722487118	698071259	/nfs/dbraw/zinc/07/12/59/698071259.db2.gz	SSJOWRZMQAFQJJ-SSDOTTSWSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1ccnc(N[C@@H]2CNOC2)c1	722486374	698071311	/nfs/dbraw/zinc/07/13/11/698071311.db2.gz	NOTQNRDBGNLXQB-MRVPVSSYSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1cccnc1N[C@H]1CNOC1	722486359	698071405	/nfs/dbraw/zinc/07/14/05/698071405.db2.gz	MYQPBFPZEVSAKR-QMMMGPOBSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1cccc(N[C@@H]2CNOC2)n1	722485992	698071430	/nfs/dbraw/zinc/07/14/30/698071430.db2.gz	JTVBYGGOENEMTM-MRVPVSSYSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1ccc(N[C@@H]2CNOC2)nc1	722487425	698071461	/nfs/dbraw/zinc/07/14/61/698071461.db2.gz	VDDIJKFXJHYAKF-MRVPVSSYSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1cccc(N[C@H]2CNOC2)n1	722485993	698071476	/nfs/dbraw/zinc/07/14/76/698071476.db2.gz	JTVBYGGOENEMTM-QMMMGPOBSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1ncccc1N[C@H]1CNOC1	722487119	698071514	/nfs/dbraw/zinc/07/15/14/698071514.db2.gz	SSJOWRZMQAFQJJ-ZETCQYMHSA-N	0	0	190.206	0.269	10	30		ACEERN
N#Cc1cccnc1N[C@@H]1CNOC1	722486358	698071525	/nfs/dbraw/zinc/07/15/25/698071525.db2.gz	MYQPBFPZEVSAKR-MRVPVSSYSA-N	0	0	190.206	0.269	10	30		ACEERN
C#CCN(C(=O)COC)C(C)(C)C	723030791	698072062	/nfs/dbraw/zinc/07/20/62/698072062.db2.gz	LQXQBYKYZFJATM-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CC(=O)NCc1ncc(C)cc1C	723890493	698074800	/nfs/dbraw/zinc/07/48/00/698074800.db2.gz	FSMDWUDMLXKEFR-UHFFFAOYSA-N	0	0	188.230	0.948	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CC[C@H]1OC	724153773	698075102	/nfs/dbraw/zinc/07/51/02/698075102.db2.gz	HSJOFTZGBNQDPS-HTQZYQBOSA-N	0	0	167.208	0.255	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H](C)O[C@H](C)C1	724230916	698075721	/nfs/dbraw/zinc/07/57/21/698075721.db2.gz	URXUCZCODHPOBM-ILWJIGKKSA-N	0	0	195.262	0.939	10	30		ACEERN
CO[C@H]1CC[C@H]1N(C)CC#N	724155242	698075725	/nfs/dbraw/zinc/07/57/25/698075725.db2.gz	FLAUCNBSYWAPOE-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
CO[C@@H]1CC[C@@H]1N(C)CC#N	724155241	698075791	/nfs/dbraw/zinc/07/57/91/698075791.db2.gz	FLAUCNBSYWAPOE-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
C#CC(=O)NCC1C[C@@H](C)O[C@H](C)C1	724230919	698075795	/nfs/dbraw/zinc/07/57/95/698075795.db2.gz	URXUCZCODHPOBM-RKDXNWHRSA-N	0	0	195.262	0.939	10	30		ACEERN
CO[C@H]1CC[C@@H]1N(C)CC#N	724155243	698075843	/nfs/dbraw/zinc/07/58/43/698075843.db2.gz	FLAUCNBSYWAPOE-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C#CC(=O)NCC1C[C@H](C)O[C@@H](C)C1	724230917	698075973	/nfs/dbraw/zinc/07/59/73/698075973.db2.gz	URXUCZCODHPOBM-IUCAKERBSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CC[C@@H]1OC	724153776	698075977	/nfs/dbraw/zinc/07/59/77/698075977.db2.gz	HSJOFTZGBNQDPS-YUMQZZPRSA-N	0	0	167.208	0.255	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CC[C@H]1OC	724153774	698076028	/nfs/dbraw/zinc/07/60/28/698076028.db2.gz	HSJOFTZGBNQDPS-JGVFFNPUSA-N	0	0	167.208	0.255	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CC[C@@H]1OC	724153775	698076289	/nfs/dbraw/zinc/07/62/89/698076289.db2.gz	HSJOFTZGBNQDPS-SFYZADRCSA-N	0	0	167.208	0.255	10	30		ACEERN
C=CCNC(=O)C[C@H](N)C(F)F	724712592	698076602	/nfs/dbraw/zinc/07/66/02/698076602.db2.gz	OMNDKHPRHASNKX-YFKPBYRVSA-N	0	0	178.182	0.271	10	30		ACEERN
C=CCNC(=O)C[C@@H](N)C(F)F	724712591	698076705	/nfs/dbraw/zinc/07/67/05/698076705.db2.gz	OMNDKHPRHASNKX-RXMQYKEDSA-N	0	0	178.182	0.271	10	30		ACEERN
C#CC(=O)N1CC[C@@H]2OCC[C@@H]2C1	724681682	698076748	/nfs/dbraw/zinc/07/67/48/698076748.db2.gz	DBCFKJVPGHQWPE-BDAKNGLRSA-N	0	0	179.219	0.257	10	30		ACEERN
CCN(CC#N)CCO[C@@H]1CCOC1	724937689	698078499	/nfs/dbraw/zinc/07/84/99/698078499.db2.gz	TWDAWZCJZGXMTE-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
CCN(CC#N)CCO[C@H]1CCOC1	724937688	698078531	/nfs/dbraw/zinc/07/85/31/698078531.db2.gz	TWDAWZCJZGXMTE-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CC12CC(O)C2	724946177	698078551	/nfs/dbraw/zinc/07/85/51/698078551.db2.gz	MDICJWZZNAYUKW-CCNFQMFXSA-N	0	0	196.250	0.385	10	30		ACEERN
C#CC(=O)N[C@H](CCO)C1CCCC1	725029760	698078572	/nfs/dbraw/zinc/07/85/72/698078572.db2.gz	PMCSEHJWDJHFBF-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)N[C@@H](CCO)C1CCCC1	725029759	698078692	/nfs/dbraw/zinc/07/86/92/698078692.db2.gz	PMCSEHJWDJHFBF-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
C=CCNC(=O)N[C@H]1CC12CC(O)C2	724946180	698078813	/nfs/dbraw/zinc/07/88/13/698078813.db2.gz	MDICJWZZNAYUKW-ZCUBBSJVSA-N	0	0	196.250	0.385	10	30		ACEERN
C#CCN(CC)CC(=O)NC(C)(C)C	726918579	698079113	/nfs/dbraw/zinc/07/91/13/698079113.db2.gz	FCZZUIJFNBNNMN-UHFFFAOYSA-N	0	0	196.294	0.856	10	30		ACEERN
CN1CCN(N=Cc2ccoc2)CC1	727252344	698080227	/nfs/dbraw/zinc/08/02/27/698080227.db2.gz	UZWSRSITIDYIAH-UHFFFAOYSA-N	0	0	193.250	0.861	10	30		ACEERN
O=C1CN(N=Cc2ccoc2)C(=O)N1	727253993	698080281	/nfs/dbraw/zinc/08/02/81/698080281.db2.gz	PKEFMUKWCQVLGX-UHFFFAOYSA-N	0	0	193.162	0.165	10	30		ACEERN
Cn1ccnc1C=NN1CCOCC1	727250060	698080336	/nfs/dbraw/zinc/08/03/36/698080336.db2.gz	FXUMFSFHBTVLFF-UHFFFAOYSA-N	0	0	194.238	0.086	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCCC[C@H]1O	727053849	698080385	/nfs/dbraw/zinc/08/03/85/698080385.db2.gz	KTFNEVJKMRJPMX-DTWKUNHWSA-N	0	0	196.250	0.222	10	30		ACEERN
N#CCN(CC#N)C(=O)C1=COCC1	727756508	698080558	/nfs/dbraw/zinc/08/05/58/698080558.db2.gz	HXYAWJXHDRWXCN-UHFFFAOYSA-N	0	0	191.190	0.166	10	30		ACEERN
C#Cc1ccc(C(=O)OCC#N)cn1	729027848	698080777	/nfs/dbraw/zinc/08/07/77/698080777.db2.gz	FRWVVIWYCQDTNB-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
C#CCN(C)Cc1nnc(C)n1C	729033348	698080807	/nfs/dbraw/zinc/08/08/07/698080807.db2.gz	VWUIYVWLZFLFGX-UHFFFAOYSA-N	0	0	178.239	0.189	10	30		ACEERN
N#CCN(CN1CCCC1=O)C1CC1	729263675	698081775	/nfs/dbraw/zinc/08/17/75/698081775.db2.gz	HFNJHBOCKFPRIU-UHFFFAOYSA-N	0	0	193.250	0.554	10	30		ACEERN
C#CCN(CC)Cc1nccn1C	749155377	698084170	/nfs/dbraw/zinc/08/41/70/698084170.db2.gz	QPDOAACDSZVKSI-UHFFFAOYSA-N	0	0	177.251	0.875	10	30		ACEERN
C#CCN(CC)Cc1nnc(C)o1	749159436	698084347	/nfs/dbraw/zinc/08/43/47/698084347.db2.gz	DWJMSBQKXKYYIH-UHFFFAOYSA-N	0	0	179.223	0.833	10	30		ACEERN
CC(=O)OC1CCN(CCC#N)CC1	753189127	698084543	/nfs/dbraw/zinc/08/45/43/698084543.db2.gz	AMCGHVGKZAWHSZ-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C#CC(=O)Nc1ncn(C(C)(C)C)n1	753186745	698084755	/nfs/dbraw/zinc/08/47/55/698084755.db2.gz	BBTACBIGHCNPSA-UHFFFAOYSA-N	0	0	192.222	0.605	10	30		ACEERN
C#CC(=O)NCCC(=O)OC(C)(C)C	754045835	698085438	/nfs/dbraw/zinc/08/54/38/698085438.db2.gz	AKWKYYIUHGSHCW-UHFFFAOYSA-N	0	0	197.234	0.468	10	30		ACEERN
C#CC(=O)Nc1nc(C)ccc1OC	754058951	698085794	/nfs/dbraw/zinc/08/57/94/698085794.db2.gz	GISUXPRMQPMKAZ-UHFFFAOYSA-N	0	0	190.202	0.970	10	30		ACEERN
C#CC(=O)NC[C@@H](C)c1ccncc1	754063118	698085964	/nfs/dbraw/zinc/08/59/64/698085964.db2.gz	ARORQRCIAFQROE-SECBINFHSA-N	0	0	188.230	0.935	10	30		ACEERN
C#CC(=O)NCCc1cccc(O)c1	754084908	698085984	/nfs/dbraw/zinc/08/59/84/698085984.db2.gz	GMLDOTZAEJRXTP-UHFFFAOYSA-N	0	0	189.214	0.684	10	30		ACEERN
C#CC(=O)NC[C@@](C)(O)CCC(C)C	754062234	698086054	/nfs/dbraw/zinc/08/60/54/698086054.db2.gz	ZHAPDCGLOGBEGA-NSHDSACASA-N	0	0	197.278	0.923	10	30		ACEERN
C#CC(=O)NC[C@H](C)c1ccncc1	754063132	698086060	/nfs/dbraw/zinc/08/60/60/698086060.db2.gz	ARORQRCIAFQROE-VIFPVBQESA-N	0	0	188.230	0.935	10	30		ACEERN
C#CC(=O)NC[C@](C)(O)CCC(C)C	754062233	698086132	/nfs/dbraw/zinc/08/61/32/698086132.db2.gz	ZHAPDCGLOGBEGA-LLVKDONJSA-N	0	0	197.278	0.923	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]2COCC[C@@H]21	754072190	698086181	/nfs/dbraw/zinc/08/61/81/698086181.db2.gz	XMYNPZJTISOHNH-ZJUUUORDSA-N	0	0	193.246	0.647	10	30		ACEERN
COC[C@@H](C)C=NN1CCN(C)CC1	755875019	698086281	/nfs/dbraw/zinc/08/62/81/698086281.db2.gz	SWJDCTSVAXFZLB-JTQLQIEISA-N	0	0	199.298	0.502	10	30		ACEERN
COC[C@H](C)C=NN1CCN(C)CC1	755875022	698086381	/nfs/dbraw/zinc/08/63/81/698086381.db2.gz	SWJDCTSVAXFZLB-SNVBAGLBSA-N	0	0	199.298	0.502	10	30		ACEERN
C#CCN(CC#C)Cc1ncc(C)cn1	760842698	698088248	/nfs/dbraw/zinc/08/82/48/698088248.db2.gz	HWHPUPHJJGFCGN-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C#CCCN1CCN(C2CC2)C(=O)C1	760843845	698088651	/nfs/dbraw/zinc/08/86/51/698088651.db2.gz	QUBKLJHPBSUQFC-UHFFFAOYSA-N	0	0	192.262	0.316	10	30		ACEERN
C=CCNC(=O)NCc1ccn(C)n1	765523530	698089312	/nfs/dbraw/zinc/08/93/12/698089312.db2.gz	WJGDZOUPWKBMFX-UHFFFAOYSA-N	0	0	194.238	0.405	10	30		ACEERN
CC#CCCOC(=O)[C@H]1CCC(=O)O1	765494980	698089521	/nfs/dbraw/zinc/08/95/21/698089521.db2.gz	RDGRFLYMAXDOGE-MRVPVSSYSA-N	0	0	196.202	0.649	10	30		ACEERN
C#CCCCOC(=O)[C@H]1CCC(=O)O1	766902514	698090281	/nfs/dbraw/zinc/09/02/81/698090281.db2.gz	JOXKWKXDSYSJAU-MRVPVSSYSA-N	0	0	196.202	0.649	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1(CC)COC1	767263062	698090508	/nfs/dbraw/zinc/09/05/08/698090508.db2.gz	DLRIXDZRFYNYLD-SECBINFHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCCCC(=O)OCC(=O)OC	767664938	698090921	/nfs/dbraw/zinc/09/09/21/698090921.db2.gz	FGCJIXNAZKYNGR-UHFFFAOYSA-N	0	0	198.218	0.896	10	30		ACEERN
C#CCOCCC(=O)O[C@@H](C#C)CC	768043754	698091383	/nfs/dbraw/zinc/09/13/83/698091383.db2.gz	LNUFLHNWLLOZNB-JTQLQIEISA-N	0	0	194.230	0.981	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@H]1COCCO1	768046364	698091397	/nfs/dbraw/zinc/09/13/97/698091397.db2.gz	FYOIKWUZSLFZLH-RKDXNWHRSA-N	0	0	198.218	0.357	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@@H]1COCCO1	768046363	698091476	/nfs/dbraw/zinc/09/14/76/698091476.db2.gz	FYOIKWUZSLFZLH-IUCAKERBSA-N	0	0	198.218	0.357	10	30		ACEERN
C#CCOCCC(=O)O[C@H](C#C)CC	768043755	698091496	/nfs/dbraw/zinc/09/14/96/698091496.db2.gz	LNUFLHNWLLOZNB-SNVBAGLBSA-N	0	0	194.230	0.981	10	30		ACEERN
C#C[C@@H](CC)OC(=O)[C@H]1COCCO1	768046362	698091643	/nfs/dbraw/zinc/09/16/43/698091643.db2.gz	FYOIKWUZSLFZLH-DTWKUNHWSA-N	0	0	198.218	0.357	10	30		ACEERN
C#C[C@H](CC)OC(=O)[C@@H]1COCCO1	768046360	698091700	/nfs/dbraw/zinc/09/17/00/698091700.db2.gz	FYOIKWUZSLFZLH-BDAKNGLRSA-N	0	0	198.218	0.357	10	30		ACEERN
C=CCCCC(=O)O[C@@H]1CCNC1=O	770033083	698092934	/nfs/dbraw/zinc/09/29/34/698092934.db2.gz	NJWXOJFDEKNRIA-MRVPVSSYSA-N	0	0	197.234	0.774	10	30		ACEERN
C=CCCCC(=O)O[C@H]1CCNC1=O	770033085	698093151	/nfs/dbraw/zinc/09/31/51/698093151.db2.gz	NJWXOJFDEKNRIA-QMMMGPOBSA-N	0	0	197.234	0.774	10	30		ACEERN
C#CCN(CC)C(=O)N[C@H](C)COC	770322342	698093386	/nfs/dbraw/zinc/09/33/86/698093386.db2.gz	COZSBOJNNIQDIF-SECBINFHSA-N	0	0	198.266	0.686	10	30		ACEERN
C#CCCCN1C(=O)CN(CC)C1=O	777663679	698094262	/nfs/dbraw/zinc/09/42/62/698094262.db2.gz	NBDGBLSSQRHHTM-UHFFFAOYSA-N	0	0	194.234	0.684	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H](C)COCC	777637470	698094295	/nfs/dbraw/zinc/09/42/95/698094295.db2.gz	JPJGFAZBMJLYTE-BDAKNGLRSA-N	0	0	198.266	0.732	10	30		ACEERN
C#CCN(CC#C)C(=O)c1ccncn1	777704685	698094407	/nfs/dbraw/zinc/09/44/07/698094407.db2.gz	RFHLAZOHFFFKSB-UHFFFAOYSA-N	0	0	199.213	0.185	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H](C)COCC	777637471	698094587	/nfs/dbraw/zinc/09/45/87/698094587.db2.gz	JPJGFAZBMJLYTE-IUCAKERBSA-N	0	0	198.266	0.732	10	30		ACEERN
COC[C@H](C)C=NN1CCCNC1=O	777902343	698095068	/nfs/dbraw/zinc/09/50/68/698095068.db2.gz	KLGMUEYXTTVMPD-MRVPVSSYSA-N	0	0	199.254	0.670	10	30		ACEERN
COC[C@@H](C)C=NN1CCCNC1=O	777902344	698095073	/nfs/dbraw/zinc/09/50/73/698095073.db2.gz	KLGMUEYXTTVMPD-QMMMGPOBSA-N	0	0	199.254	0.670	10	30		ACEERN
C=CCCOC(=O)CN1CCOCC1	778847206	698095079	/nfs/dbraw/zinc/09/50/79/698095079.db2.gz	AEBNTRDLPOSZSO-UHFFFAOYSA-N	0	0	199.250	0.438	10	30		ACEERN
C#CCN(CC#C)Cc1cn(C)cn1	788024350	698096715	/nfs/dbraw/zinc/09/67/15/698096715.db2.gz	WSUUVQVDBMCBLM-UHFFFAOYSA-N	0	0	187.246	0.489	10	30		ACEERN
C#CCN(CC#C)Cc1cc(C)ncn1	794381608	698097304	/nfs/dbraw/zinc/09/73/04/698097304.db2.gz	CGEIDSOQDVRTEV-UHFFFAOYSA-N	0	0	199.257	0.853	10	30		ACEERN
C#CCN(CC#C)Cc1nnc(C)[nH]1	794381949	698097455	/nfs/dbraw/zinc/09/74/55/698097455.db2.gz	FCGQXIWJIFNPML-UHFFFAOYSA-N	0	0	188.234	0.182	10	30		ACEERN
Cn1cnc(C=NN2CCOCC2)c1	794458861	698097820	/nfs/dbraw/zinc/09/78/20/698097820.db2.gz	DDMNAWMJKXWDBS-UHFFFAOYSA-N	0	0	194.238	0.086	10	30		ACEERN
COCCN(C)N=C(C)c1cn[nH]c1	794969031	698097895	/nfs/dbraw/zinc/09/78/95/698097895.db2.gz	FAWZPIZLUOBEQF-UHFFFAOYSA-N	0	0	196.254	0.712	10	30		ACEERN
COCCN(C)N=Cc1nccn1C	794973238	698097903	/nfs/dbraw/zinc/09/79/03/698097903.db2.gz	DAPXRKOKFGOKPZ-UHFFFAOYSA-N	0	0	196.254	0.332	10	30		ACEERN
COC(=O)[C@@H]1[C@H]2CN(CCC#N)C[C@H]21	794970912	698097911	/nfs/dbraw/zinc/09/79/11/698097911.db2.gz	HTCGOTPENRRTFR-BRPSZJMVSA-N	0	0	194.234	0.251	10	30		ACEERN
COCCN(C)N=Cc1cnn(C)c1	794966849	698097955	/nfs/dbraw/zinc/09/79/55/698097955.db2.gz	DDJKDMYTPCDOBM-UHFFFAOYSA-N	0	0	196.254	0.332	10	30		ACEERN
CON(C)C(=O)CCN(C)CCC#N	799125285	698099351	/nfs/dbraw/zinc/09/93/51/698099351.db2.gz	BNHJDBNHDHWFLP-UHFFFAOYSA-N	0	0	199.254	0.242	10	30		ACEERN
C#CCN(C)Cc1nc(N(C)C)no1	799168417	698099735	/nfs/dbraw/zinc/09/97/35/698099735.db2.gz	LIIWQJCAVLKNEO-UHFFFAOYSA-N	0	0	194.238	0.201	10	30		ACEERN
CC#CC(=O)N1CCC(COC)CC1	801154269	698099968	/nfs/dbraw/zinc/09/99/68/698099968.db2.gz	BGMBNSHBMIKPJX-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CC(=O)N(C)C[C@@H]1CCCOC1	801153770	698099979	/nfs/dbraw/zinc/09/99/79/698099979.db2.gz	CFBKFKUBHRHHTJ-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CC(=O)N(C)C[C@H]1CCCOC1	801153771	698099924	/nfs/dbraw/zinc/09/99/24/698099924.db2.gz	CFBKFKUBHRHHTJ-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CC(=O)N1CCC12CCOCC2	801165400	698100505	/nfs/dbraw/zinc/10/05/05/698100505.db2.gz	ZKWXJAFWXIDIQM-UHFFFAOYSA-N	0	0	193.246	0.791	10	30		ACEERN
CC#CC(=O)NCC1(CCO)CCC1	801174567	698100976	/nfs/dbraw/zinc/10/09/76/698100976.db2.gz	QRLXXFMAPJNVOK-UHFFFAOYSA-N	0	0	195.262	0.679	10	30		ACEERN
C#C[C@@H](CC)OC(=O)CC1OCCO1	802765559	698101220	/nfs/dbraw/zinc/10/12/20/698101220.db2.gz	KAILSDIFMBLFGZ-QMMMGPOBSA-N	0	0	198.218	0.704	10	30		ACEERN
C#C[C@H](CC)OC(=O)CC1OCCO1	802765554	698101301	/nfs/dbraw/zinc/10/13/01/698101301.db2.gz	KAILSDIFMBLFGZ-MRVPVSSYSA-N	0	0	198.218	0.704	10	30		ACEERN
C=CCCC(=O)NCc1cnn(C)n1	805204280	698101916	/nfs/dbraw/zinc/10/19/16/698101916.db2.gz	NSMBIOBUBJAAKW-UHFFFAOYSA-N	0	0	194.238	0.398	10	30		ACEERN
N#CC1(CNC(=O)N2CCCO2)CC1	812210451	698102782	/nfs/dbraw/zinc/10/27/82/698102782.db2.gz	ZZZSYBJDPMDOTP-UHFFFAOYSA-N	0	0	195.222	0.637	10	30		ACEERN
C#CCON=CC1(OC)CCOCC1	812233663	698103025	/nfs/dbraw/zinc/10/30/25/698103025.db2.gz	AUHNDCDYLSFNEU-UHFFFAOYSA-N	0	0	197.234	0.818	10	30		ACEERN
C#CCON=C1CC(=O)N2CCC[C@H]12	812233748	698103103	/nfs/dbraw/zinc/10/31/03/698103103.db2.gz	VYIWAYWWWPJSQN-SECBINFHSA-N	0	0	192.218	0.387	10	30		ACEERN
C#CCON=C1CC(=O)N2CCC[C@@H]12	812233749	698103121	/nfs/dbraw/zinc/10/31/21/698103121.db2.gz	VYIWAYWWWPJSQN-VIFPVBQESA-N	0	0	192.218	0.387	10	30		ACEERN
COC(=O)[C@@H](C)OC(=O)CCCC#N	812617078	698103788	/nfs/dbraw/zinc/10/37/88/698103788.db2.gz	BYHLNRZMQSUNSQ-SSDOTTSWSA-N	0	0	199.206	0.785	10	30		ACEERN
CN(C)C(=O)COC(=O)CCCC#N	812616495	698103828	/nfs/dbraw/zinc/10/38/28/698103828.db2.gz	FMGRQMVVMJEILV-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
COC(=O)[C@H](C)OC(=O)CCCC#N	812617079	698103844	/nfs/dbraw/zinc/10/38/44/698103844.db2.gz	BYHLNRZMQSUNSQ-ZETCQYMHSA-N	0	0	199.206	0.785	10	30		ACEERN
C#CCONC(=O)[C@@H](C)[C@@H](C)COC	812787095	698104543	/nfs/dbraw/zinc/10/45/43/698104543.db2.gz	CLBPDOBTRZJGKW-IUCAKERBSA-N	0	0	199.250	0.586	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@@]12CCOC2	812787176	698104570	/nfs/dbraw/zinc/10/45/70/698104570.db2.gz	GHLIMMQSJZBKSP-WCBMZHEXSA-N	0	0	195.218	0.094	10	30		ACEERN
C#CCONC(=O)[C@@H](C)[C@H](C)COC	812787093	698104655	/nfs/dbraw/zinc/10/46/55/698104655.db2.gz	CLBPDOBTRZJGKW-BDAKNGLRSA-N	0	0	199.250	0.586	10	30		ACEERN
C#CCONC(=O)[C@@H]1C[C@]12CCOC2	812787177	698104724	/nfs/dbraw/zinc/10/47/24/698104724.db2.gz	GHLIMMQSJZBKSP-WPRPVWTQSA-N	0	0	195.218	0.094	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@@]12CCOC2	812787174	698104792	/nfs/dbraw/zinc/10/47/92/698104792.db2.gz	GHLIMMQSJZBKSP-PSASIEDQSA-N	0	0	195.218	0.094	10	30		ACEERN
C#CCONC(=O)[C@H](C)[C@H](C)COC	812787096	698104811	/nfs/dbraw/zinc/10/48/11/698104811.db2.gz	CLBPDOBTRZJGKW-RKDXNWHRSA-N	0	0	199.250	0.586	10	30		ACEERN
C#CCONC(=O)[C@H](C)[C@@H](C)COC	812787094	698104812	/nfs/dbraw/zinc/10/48/12/698104812.db2.gz	CLBPDOBTRZJGKW-DTWKUNHWSA-N	0	0	199.250	0.586	10	30		ACEERN
C#CCONC(=O)[C@H]1C[C@]12CCOC2	812787175	698104780	/nfs/dbraw/zinc/10/47/80/698104780.db2.gz	GHLIMMQSJZBKSP-SCZZXKLOSA-N	0	0	195.218	0.094	10	30		ACEERN
N#CCCNOC1CCC1	819342659	698107148	/nfs/dbraw/zinc/10/71/48/698107148.db2.gz	ALOACCYWAKSSEQ-UHFFFAOYSA-N	0	0	140.186	0.974	10	30		ACEERN
C=CCCNC(=O)[C@H]1OCCO[C@H]1C	824909943	698109241	/nfs/dbraw/zinc/10/92/41/698109241.db2.gz	JYSICHPKHHKEMB-IUCAKERBSA-N	0	0	199.250	0.483	10	30		ACEERN
C#CC(=O)N1C[C@@H](O)CC(C)(C)C1	827726918	698110420	/nfs/dbraw/zinc/11/04/20/698110420.db2.gz	LXGHTIPQMUSHIT-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
CON(C)Cc1ccncc1C#N	827733010	698110449	/nfs/dbraw/zinc/11/04/49/698110449.db2.gz	UZGPLTRXBORGNM-UHFFFAOYSA-N	0	0	177.207	0.946	10	30		ACEERN
CC(C)C#CC(=O)N(C)CCCCO	834289170	698114310	/nfs/dbraw/zinc/11/43/10/698114310.db2.gz	ACYBUZPVVCBQAW-UHFFFAOYSA-N	0	0	197.278	0.877	10	30		ACEERN
C#CCNC(=O)N1C[C@H](C)[C@H]1C	837363748	698115717	/nfs/dbraw/zinc/11/57/17/698115717.db2.gz	VLVYRAMJRWIXJN-JGVFFNPUSA-N	0	0	166.224	0.669	10	30		ACEERN
C#CCNC(=O)N1C[C@@H](C)[C@@H]1C	837363749	698115720	/nfs/dbraw/zinc/11/57/20/698115720.db2.gz	VLVYRAMJRWIXJN-SFYZADRCSA-N	0	0	166.224	0.669	10	30		ACEERN
C#CCNC(=O)N1C[C@H](C)[C@@H]1C	837363750	698115800	/nfs/dbraw/zinc/11/58/00/698115800.db2.gz	VLVYRAMJRWIXJN-YUMQZZPRSA-N	0	0	166.224	0.669	10	30		ACEERN
C#CCNC(=O)N1C[C@@H](C)C[C@@H](O)C1	837363785	698115811	/nfs/dbraw/zinc/11/58/11/698115811.db2.gz	WJLRSTIQTDUJDY-DTWKUNHWSA-N	0	0	196.250	0.032	10	30		ACEERN
C#CCNC(=O)N1C[C@@H]2C[C@H]1CS2	837363741	698115837	/nfs/dbraw/zinc/11/58/37/698115837.db2.gz	VJDUTGUOCCDIRQ-YUMQZZPRSA-N	0	0	196.275	0.519	10	30		ACEERN
C#CCNC(=O)N1C[C@@H](C)[C@H]1C	837363747	698115962	/nfs/dbraw/zinc/11/59/62/698115962.db2.gz	VLVYRAMJRWIXJN-HTQZYQBOSA-N	0	0	166.224	0.669	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)C#CC1CC1	837390341	698116407	/nfs/dbraw/zinc/11/64/07/698116407.db2.gz	DHSGVIPJDZRXFS-VXNVDRBHSA-N	0	0	163.220	0.924	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)NCC	837573092	698116833	/nfs/dbraw/zinc/11/68/33/698116833.db2.gz	GOKLYBQERKEOQZ-QMMMGPOBSA-N	0	0	182.223	0.050	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)NCC	837573089	698116914	/nfs/dbraw/zinc/11/69/14/698116914.db2.gz	GOKLYBQERKEOQZ-MRVPVSSYSA-N	0	0	182.223	0.050	10	30		ACEERN
CCOC[C@H](C)NC(=O)C#CC1CC1	837550859	698116925	/nfs/dbraw/zinc/11/69/25/698116925.db2.gz	BYEXIRFEQZCIHC-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
CC1CN(C(=O)C#CC2CC2)C1	837581935	698117272	/nfs/dbraw/zinc/11/72/72/698117272.db2.gz	KKSJNBAQQPSOKL-UHFFFAOYSA-N	0	0	163.220	0.878	10	30		ACEERN
CC1(F)CN(C(=O)C#CC2CC2)C1	837587967	698117309	/nfs/dbraw/zinc/11/73/09/698117309.db2.gz	NFCIXGXENPPMHO-UHFFFAOYSA-N	0	0	181.210	0.970	10	30		ACEERN
C=CCOC(=O)c1c(C)nnn1CC	837786739	698117710	/nfs/dbraw/zinc/11/77/10/698117710.db2.gz	DZSOZDPHNBJMMH-UHFFFAOYSA-N	0	0	195.222	0.949	10	30		ACEERN
C#CCOC(=O)c1c(C)nnn1CC	837787038	698117854	/nfs/dbraw/zinc/11/78/54/698117854.db2.gz	WSPVVIWBOWLABS-UHFFFAOYSA-N	0	0	193.206	0.396	10	30		ACEERN
CC#CCOC(=O)C[C@H](O)CC	837808348	698118099	/nfs/dbraw/zinc/11/80/99/698118099.db2.gz	IDZYQOODLFEVQK-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCCOC(=O)C[C@H](O)CC	837808971	698118141	/nfs/dbraw/zinc/11/81/41/698118141.db2.gz	LZXGGEKSGBCLMY-MRVPVSSYSA-N	0	0	170.208	0.714	10	30		ACEERN
CC#CCOC(=O)C[C@@H](O)CC	837808350	698118147	/nfs/dbraw/zinc/11/81/47/698118147.db2.gz	IDZYQOODLFEVQK-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
CON=CC(C)(C)N1CCOCC1	841618746	698119502	/nfs/dbraw/zinc/11/95/02/698119502.db2.gz	IFCPURAMLHINGI-UHFFFAOYSA-N	0	0	186.255	0.729	10	30		ACEERN
C#C[C@@H](CO)NC[C@@H](C#N)CCC#N	843103509	698120480	/nfs/dbraw/zinc/12/04/80/698120480.db2.gz	AOTZYPVOZFWKPQ-ZJUUUORDSA-N	0	0	191.234	0.014	10	30		ACEERN
C#C[C@@H](CO)NC[C@H](C#N)CCC#N	843103506	698120537	/nfs/dbraw/zinc/12/05/37/698120537.db2.gz	AOTZYPVOZFWKPQ-UWVGGRQHSA-N	0	0	191.234	0.014	10	30		ACEERN
C#C[C@H](CO)NC[C@H](C#N)CCC#N	843103507	698120683	/nfs/dbraw/zinc/12/06/83/698120683.db2.gz	AOTZYPVOZFWKPQ-VHSXEESVSA-N	0	0	191.234	0.014	10	30		ACEERN
C#C[C@H](CO)NC[C@@H](C#N)CCC#N	843103504	698120706	/nfs/dbraw/zinc/12/07/06/698120706.db2.gz	AOTZYPVOZFWKPQ-NXEZZACHSA-N	0	0	191.234	0.014	10	30		ACEERN
CON1CCN([C@@H](C)CCC#N)CC1	846970173	698122994	/nfs/dbraw/zinc/12/29/94/698122994.db2.gz	BKVZMXJVSBVDRR-JTQLQIEISA-N	0	0	197.282	0.858	10	30		ACEERN
CON1CCN([C@H](C)CCC#N)CC1	846970177	698123007	/nfs/dbraw/zinc/12/30/07/698123007.db2.gz	BKVZMXJVSBVDRR-SNVBAGLBSA-N	0	0	197.282	0.858	10	30		ACEERN
CON1CCN(CCCC#N)CC1	846970156	698123046	/nfs/dbraw/zinc/12/30/46/698123046.db2.gz	BGXNUWNUFWZHKW-UHFFFAOYSA-N	0	0	183.255	0.469	10	30		ACEERN
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CC#CC(=O)N[C@@H]1COC2(CCC2)C1	855660439	698131550	/nfs/dbraw/zinc/13/15/50/698131550.db2.gz	VKHCSKWQZXYDKJ-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
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C#C[C@@H](NC(=O)OC)C1CCOCC1	856113530	698132344	/nfs/dbraw/zinc/13/23/44/698132344.db2.gz	VCJIFCPIHFKDPX-SECBINFHSA-N	0	0	197.234	0.771	10	30		ACEERN
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C#CCCOC(=O)NCC1(C)COC1	858980490	698133357	/nfs/dbraw/zinc/13/33/57/698133357.db2.gz	JSBBAYHRUUHXPI-UHFFFAOYSA-N	0	0	197.234	0.772	10	30		ACEERN
C#CCCOC(=O)N1CC(OC)C1	859052222	698133957	/nfs/dbraw/zinc/13/39/57/698133957.db2.gz	BCGNXZVDNMNHEB-UHFFFAOYSA-N	0	0	183.207	0.477	10	30		ACEERN
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C#CC(=O)N(C)[C@H]1CCC[C@@H]1C#N	870675649	698140498	/nfs/dbraw/zinc/14/04/98/698140498.db2.gz	BBMHCHGXFRNWRR-BDAKNGLRSA-N	0	0	176.219	0.770	10	30		ACEERN
C#CC(=O)Nc1cnn2c1CCCC2	870693466	698140507	/nfs/dbraw/zinc/14/05/07/698140507.db2.gz	IRTYHQOAARJQAK-UHFFFAOYSA-N	0	0	189.218	0.791	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CCC[C@H]1C#N	870675650	698140512	/nfs/dbraw/zinc/14/05/12/698140512.db2.gz	BBMHCHGXFRNWRR-DTWKUNHWSA-N	0	0	176.219	0.770	10	30		ACEERN
C=C(CO)C(=O)NCC(C)(C)F	869623558	698139892	/nfs/dbraw/zinc/13/98/92/698139892.db2.gz	OYWYFKVSRBPICD-UHFFFAOYSA-N	0	0	175.203	0.399	10	30		ACEERN
CC#CCCN1C(=O)O[C@@H](C)C1=O	871780189	698140971	/nfs/dbraw/zinc/14/09/71/698140971.db2.gz	MFELENCXPIWOBI-ZETCQYMHSA-N	0	0	181.191	0.767	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CCC[C@@H]1C#N	870675652	698140462	/nfs/dbraw/zinc/14/04/62/698140462.db2.gz	BBMHCHGXFRNWRR-RKDXNWHRSA-N	0	0	176.219	0.770	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CCC[C@H]1C#N	870675651	698140530	/nfs/dbraw/zinc/14/05/30/698140530.db2.gz	BBMHCHGXFRNWRR-IUCAKERBSA-N	0	0	176.219	0.770	10	30		ACEERN
CC(=NNC1CC1)c1cn(C)cn1	872365045	698140936	/nfs/dbraw/zinc/14/09/36/698140936.db2.gz	ADLVFRZWDIWQPU-UHFFFAOYSA-N	0	0	178.239	0.896	10	30		ACEERN
C=CCCN1C(=O)O[C@H](C)C1=O	871782250	698140941	/nfs/dbraw/zinc/14/09/41/698140941.db2.gz	YMQPGVRUKBKPJS-ZCFIWIBFSA-N	0	0	169.180	0.930	10	30		ACEERN
C=CCCN1C(=O)O[C@@H](C)C1=O	871782249	698140952	/nfs/dbraw/zinc/14/09/52/698140952.db2.gz	YMQPGVRUKBKPJS-LURJTMIESA-N	0	0	169.180	0.930	10	30		ACEERN
C1COCC(=NN2CCC2)C1	872396412	698141582	/nfs/dbraw/zinc/14/15/82/698141582.db2.gz	GXWRACPEPHODOX-UHFFFAOYSA-N	0	0	154.213	0.859	10	30		ACEERN
C#CCN(CC#N)CC[C@H](O)C(C)C	878552001	698143759	/nfs/dbraw/zinc/14/37/59/698143759.db2.gz	KYWGCWNFTGTOCL-NSHDSACASA-N	0	0	194.278	0.852	10	30		ACEERN
C#CCN(CC#N)Cc1nocc1C	878551582	698143794	/nfs/dbraw/zinc/14/37/94/698143794.db2.gz	FMDJDODQDLCJKP-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
C#CCN(CC#N)CC[C@@H](O)C(C)C	878551997	698143831	/nfs/dbraw/zinc/14/38/31/698143831.db2.gz	KYWGCWNFTGTOCL-LLVKDONJSA-N	0	0	194.278	0.852	10	30		ACEERN
C#CCN(CC#N)C[C@H]1C[C@@H](OC)C1	878551408	698143960	/nfs/dbraw/zinc/14/39/60/698143960.db2.gz	CKZCRPILNVVLRT-PHIMTYICSA-N	0	0	192.262	0.870	10	30		ACEERN
C#CCN(CC#N)CCN(C#N)CC	878552972	698144106	/nfs/dbraw/zinc/14/41/06/698144106.db2.gz	VXDBJKJIEFARKO-UHFFFAOYSA-N	0	0	190.250	0.248	10	30		ACEERN
C=CC[C@@H](N[C@H](C=C)CO)C(=O)OC	878995072	698145672	/nfs/dbraw/zinc/14/56/72/698145672.db2.gz	JGKHXYMVBJLJMR-RKDXNWHRSA-N	0	0	199.250	0.241	10	30		ACEERN
C=CC[C@H](N[C@H](C=C)CO)C(=O)OC	878995071	698145677	/nfs/dbraw/zinc/14/56/77/698145677.db2.gz	JGKHXYMVBJLJMR-BDAKNGLRSA-N	0	0	199.250	0.241	10	30		ACEERN
C#CC(=O)NCC1(C2(O)CCC2)CC1	887525360	698149425	/nfs/dbraw/zinc/14/94/25/698149425.db2.gz	GZSZEPIODGOQRU-UHFFFAOYSA-N	0	0	193.246	0.431	10	30		ACEERN
N#CCN(CC#N)C(=O)COC1CC1	889040060	698149887	/nfs/dbraw/zinc/14/98/87/698149887.db2.gz	XFKXSFHRKZPWJP-UHFFFAOYSA-N	0	0	193.206	0.041	10	30		ACEERN
C=CCCC(=O)N[C@@]1(C)CCNC1=O	889040298	698150036	/nfs/dbraw/zinc/15/00/36/698150036.db2.gz	CXZRYVINJSIEOH-JTQLQIEISA-N	0	0	196.250	0.347	10	30		ACEERN
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C=C[C@H](O)C(=O)N(C)[C@H]1CC[C@H]1OC	889329268	698150809	/nfs/dbraw/zinc/15/08/09/698150809.db2.gz	XLNXVFQXUZKAJN-XHNCKOQMSA-N	0	0	199.250	0.169	10	30		ACEERN
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C=CCONC(=O)N[C@@]12COC[C@@H]1C2	889193408	698150842	/nfs/dbraw/zinc/15/08/42/698150842.db2.gz	IBHIKBQAQNYILK-CBAPKCEASA-N	0	0	198.222	0.192	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)[C@H]1CC[C@@H]1OC	889329265	698150918	/nfs/dbraw/zinc/15/09/18/698150918.db2.gz	XLNXVFQXUZKAJN-CIUDSAMLSA-N	0	0	199.250	0.169	10	30		ACEERN
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C=CC[C@H]1CCN1C(=O)CCC(N)=O	890548792	698151385	/nfs/dbraw/zinc/15/13/85/698151385.db2.gz	ZUHSFPCVOQJDPG-QMMMGPOBSA-N	0	0	196.250	0.429	10	30		ACEERN
CC#CC(=O)N[C@@H]1COC[C@@H]1C1CC1	891044222	698151560	/nfs/dbraw/zinc/15/15/60/698151560.db2.gz	AMFIYHABKIBKHS-NXEZZACHSA-N	0	0	193.246	0.551	10	30		ACEERN
CC#CC(=O)N[C@H]1COC[C@H]1C1CC1	891044239	698151717	/nfs/dbraw/zinc/15/17/17/698151717.db2.gz	AMFIYHABKIBKHS-UWVGGRQHSA-N	0	0	193.246	0.551	10	30		ACEERN
CC#CC(=O)N[C@H]1COC[C@@H]1C1CC1	891044243	698151856	/nfs/dbraw/zinc/15/18/56/698151856.db2.gz	AMFIYHABKIBKHS-ZJUUUORDSA-N	0	0	193.246	0.551	10	30		ACEERN
CC#CC(=O)N[C@@H]1COC[C@H]1C1CC1	891044241	698151872	/nfs/dbraw/zinc/15/18/72/698151872.db2.gz	AMFIYHABKIBKHS-VHSXEESVSA-N	0	0	193.246	0.551	10	30		ACEERN
C#CCCCC(=O)N[C@@]12COC[C@@H]1C2	894180447	698157798	/nfs/dbraw/zinc/15/77/98/698157798.db2.gz	IJVKQDNBGJOPDD-ONGXEEELSA-N	0	0	193.246	0.695	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@]12COC[C@@H]1C2	894179325	698157806	/nfs/dbraw/zinc/15/78/06/698157806.db2.gz	QDZRBOBBCQRMCO-NRPADANISA-N	0	0	194.234	0.441	10	30		ACEERN
N#CCCCC(=O)N[C@@]12COC[C@@H]1C2	894180873	698158207	/nfs/dbraw/zinc/15/82/07/698158207.db2.gz	SIROTSGPCGKTJJ-WPRPVWTQSA-N	0	0	194.234	0.585	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@]12COC[C@@H]1C2	894179327	698158219	/nfs/dbraw/zinc/15/82/19/698158219.db2.gz	QDZRBOBBCQRMCO-WEDXCCLWSA-N	0	0	194.234	0.441	10	30		ACEERN
C=C1CCN(C(=O)CO)CC1	894326886	698158319	/nfs/dbraw/zinc/15/83/19/698158319.db2.gz	IGCBBYIYEOFFRD-UHFFFAOYSA-N	0	0	155.197	0.157	10	30		ACEERN
C=C[C@H](CO)NCc1ccc(OC)o1	895461342	698159829	/nfs/dbraw/zinc/15/98/29/698159829.db2.gz	KKNXKABNCKDVMP-MRVPVSSYSA-N	0	0	197.234	0.925	10	30		ACEERN
C=CCNC(=O)[C@H]1CC[C@@H](C(N)=O)C1	895471889	698160253	/nfs/dbraw/zinc/16/02/53/698160253.db2.gz	ATQHIEFQQYOPEN-SFYZADRCSA-N	0	0	196.250	0.190	10	30		ACEERN
C#CCN(CC#N)Cc1cncnc1	897163481	698162492	/nfs/dbraw/zinc/16/24/92/698162492.db2.gz	QRDQDYVJXXYJEI-UHFFFAOYSA-N	0	0	186.218	0.435	10	30		ACEERN
C#CCSCC(=O)N1CC(C)C1	897578007	698164216	/nfs/dbraw/zinc/16/42/16/698164216.db2.gz	FTPCUTGJTLRPTR-UHFFFAOYSA-N	0	0	183.276	0.831	10	30		ACEERN
C#CC(=O)Nc1nc(CC)co1	898916871	698164633	/nfs/dbraw/zinc/16/46/33/698164633.db2.gz	GZHUVCOITGIAGA-UHFFFAOYSA-N	0	0	164.164	0.809	10	30		ACEERN
C=C[C@H](CO)NC(=O)C1(C2CC2)CC1	898986979	698165038	/nfs/dbraw/zinc/16/50/38/698165038.db2.gz	SLXMPOYRKAXGEU-SECBINFHSA-N	0	0	195.262	0.840	10	30		ACEERN
C#CC[C@H]1C(=O)N(CCC#N)N=C1C	899346831	698165403	/nfs/dbraw/zinc/16/54/03/698165403.db2.gz	XDMRMTCZJNHJGJ-SECBINFHSA-N	0	0	189.218	0.758	10	30		ACEERN
C#CC[C@@H]1C(=O)N(CCC#N)N=C1C	899346832	698165516	/nfs/dbraw/zinc/16/55/16/698165516.db2.gz	XDMRMTCZJNHJGJ-VIFPVBQESA-N	0	0	189.218	0.758	10	30		ACEERN
CON1CC[C@@H](ON=C2CCC2)C1=O	902263228	698166138	/nfs/dbraw/zinc/16/61/38/698166138.db2.gz	LYQPZXMIWQYANU-MRVPVSSYSA-N	0	0	198.222	0.705	10	30		ACEERN
CON1CC[C@H](ON=C2CCC2)C1=O	902263229	698166153	/nfs/dbraw/zinc/16/61/53/698166153.db2.gz	LYQPZXMIWQYANU-QMMMGPOBSA-N	0	0	198.222	0.705	10	30		ACEERN
C=CCCC(=O)COC(=O)CO	909114398	698167265	/nfs/dbraw/zinc/16/72/65/698167265.db2.gz	DTWMWHPTZMMXNB-UHFFFAOYSA-N	0	0	172.180	0.057	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=O)[C@@H]1C[C@@H]1C	909345048	698168283	/nfs/dbraw/zinc/16/82/83/698168283.db2.gz	TXGBIWQWSGXZOD-RNJXMRFFSA-N	0	0	198.218	0.302	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=O)[C@H]1C[C@@H]1C	909345046	698168332	/nfs/dbraw/zinc/16/83/32/698168332.db2.gz	TXGBIWQWSGXZOD-FXQIFTODSA-N	0	0	198.218	0.302	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=O)[C@H]1C[C@H]1C	909345045	698168352	/nfs/dbraw/zinc/16/83/52/698168352.db2.gz	TXGBIWQWSGXZOD-CSMHCCOUSA-N	0	0	198.218	0.302	10	30		ACEERN
C=C[C@H](O)C(=O)OCC(=O)[C@@H]1C[C@H]1C	909345047	698168357	/nfs/dbraw/zinc/16/83/57/698168357.db2.gz	TXGBIWQWSGXZOD-PRJMDXOYSA-N	0	0	198.218	0.302	10	30		ACEERN
COCCN(CC#N)C(=O)CCF	909563613	698168726	/nfs/dbraw/zinc/16/87/26/698168726.db2.gz	UUZHKCSTDNAMAK-UHFFFAOYSA-N	0	0	188.202	0.345	10	30		ACEERN
C#CCOC(=O)Cc1cn(CC)nn1	909583795	698168737	/nfs/dbraw/zinc/16/87/37/698168737.db2.gz	REEGRXDHWFSLKS-UHFFFAOYSA-N	0	0	193.206	0.017	10	30		ACEERN
C=CCOC(=O)Cc1cn(CC)nn1	909584678	698168716	/nfs/dbraw/zinc/16/87/16/698168716.db2.gz	NSUMULZJQVUZOB-UHFFFAOYSA-N	0	0	195.222	0.570	10	30		ACEERN
C=CCNC(=O)[C@@H](C#N)C(=O)CCC	916918722	698169622	/nfs/dbraw/zinc/16/96/22/698169622.db2.gz	VXYZUTKQQPFIRJ-QMMMGPOBSA-N	0	0	194.234	0.798	10	30		ACEERN
C=CCNC(=O)[C@@H](C#N)C(=O)C(C)C	916917066	698169628	/nfs/dbraw/zinc/16/96/28/698169628.db2.gz	GYHGYEIRWBBNGM-QMMMGPOBSA-N	0	0	194.234	0.653	10	30		ACEERN
C=CCNC(=O)[C@H](C#N)C(=O)C(C)C	916917065	698169646	/nfs/dbraw/zinc/16/96/46/698169646.db2.gz	GYHGYEIRWBBNGM-MRVPVSSYSA-N	0	0	194.234	0.653	10	30		ACEERN
C=CCNC(=O)[C@H](C#N)C(=O)CCC	916918694	698169739	/nfs/dbraw/zinc/16/97/39/698169739.db2.gz	VXYZUTKQQPFIRJ-MRVPVSSYSA-N	0	0	194.234	0.798	10	30		ACEERN
C#CCOC(=O)CC1(O)CCOCC1	923547412	698171398	/nfs/dbraw/zinc/17/13/98/698171398.db2.gz	RAAOODKXIAYBHL-UHFFFAOYSA-N	0	0	198.218	0.094	10	30		ACEERN
C#CCN1C(=O)N[C@@H](CC(=C)C)C1=O	925273027	698173758	/nfs/dbraw/zinc/17/37/58/698173758.db2.gz	CEAKFXRWMBFKEL-QMMMGPOBSA-N	0	0	192.218	0.506	10	30		ACEERN
C#CCN1C(=O)N[C@H](CC(=C)C)C1=O	925273026	698173868	/nfs/dbraw/zinc/17/38/68/698173868.db2.gz	CEAKFXRWMBFKEL-MRVPVSSYSA-N	0	0	192.218	0.506	10	30		ACEERN
C#CCN1C(=O)CN(C(C)C)C1=O	925272780	698173912	/nfs/dbraw/zinc/17/39/12/698173912.db2.gz	AGSARZUVWFJSCS-UHFFFAOYSA-N	0	0	180.207	0.292	10	30		ACEERN
CON=CC(=O)N1CCC[C@H](C#N)C1	928216095	698177596	/nfs/dbraw/zinc/17/75/96/698177596.db2.gz	BDKYLJWSHNNJLH-MRVPVSSYSA-N	0	0	195.222	0.381	10	30		ACEERN
CON=CC(=O)N1CCC[C@@H](C#N)C1	928216097	698177685	/nfs/dbraw/zinc/17/76/85/698177685.db2.gz	BDKYLJWSHNNJLH-QMMMGPOBSA-N	0	0	195.222	0.381	10	30		ACEERN
C#CCN(C(=O)C=NOC)C(C)C	928624191	698178083	/nfs/dbraw/zinc/17/80/83/698178083.db2.gz	AXOQDASYYSXIBV-UHFFFAOYSA-N	0	0	182.223	0.489	10	30		ACEERN
C=C1CC(C)(C(=O)N2CCOCN2)C1	928945468	698178814	/nfs/dbraw/zinc/17/88/14/698178814.db2.gz	WNTKVFJFHMHXGV-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
N#CCCCCC(=O)N1CCOCN1	928946192	698178995	/nfs/dbraw/zinc/17/89/95/698178995.db2.gz	FFULAMXSKUVHTH-UHFFFAOYSA-N	0	0	197.238	0.391	10	30		ACEERN
C#CCOCCN1CC[C@H]1C(F)F	931423757	698181870	/nfs/dbraw/zinc/18/18/70/698181870.db2.gz	CTCJHPLHSUMALT-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCOCCN1CC[C@@H]1C(F)F	931423753	698181920	/nfs/dbraw/zinc/18/19/20/698181920.db2.gz	CTCJHPLHSUMALT-MRVPVSSYSA-N	0	0	189.205	0.976	10	30		ACEERN
C[C@@H]1CCC(=O)CN1C[C@H](O)CC#N	932878226	698183659	/nfs/dbraw/zinc/18/36/59/698183659.db2.gz	WXEXOXWOIIXVSJ-PSASIEDQSA-N	0	0	196.250	0.314	10	30		ACEERN
C[C@H]1CCC(=O)CN1C[C@H](O)CC#N	932878234	698183689	/nfs/dbraw/zinc/18/36/89/698183689.db2.gz	WXEXOXWOIIXVSJ-WCBMZHEXSA-N	0	0	196.250	0.314	10	30		ACEERN
C#CC1(O)CN(CC2CCC2)C1	934446726	698185806	/nfs/dbraw/zinc/18/58/06/698185806.db2.gz	IAZXWLPOCBXSDP-UHFFFAOYSA-N	0	0	165.236	0.466	10	30		ACEERN
C#CC1(O)CN(CCCC=C)C1	934444089	698185836	/nfs/dbraw/zinc/18/58/36/698185836.db2.gz	CAQHHFDQTNPODG-UHFFFAOYSA-N	0	0	165.236	0.633	10	30		ACEERN
C#CCCCN1CC(O)(C#C)C1	934448173	698185910	/nfs/dbraw/zinc/18/59/10/698185910.db2.gz	HGMHSEIZWZTGKC-UHFFFAOYSA-N	0	0	163.220	0.080	10	30		ACEERN
C#CC1(O)CN(CC(=C)CC)C1	934447558	698186068	/nfs/dbraw/zinc/18/60/68/698186068.db2.gz	DQWVIXFTUQBHEC-UHFFFAOYSA-N	0	0	165.236	0.633	10	30		ACEERN
C#CC1(O)CN(C[C@H]2C[C@@H]3C[C@@H]3C2)C1	934450772	698186319	/nfs/dbraw/zinc/18/63/19/698186319.db2.gz	RVCNYSLZDBCWDP-JGPRNRPPSA-N	0	0	191.274	0.712	10	30		ACEERN
C#CC1(O)CN(Cc2cnc(C)o2)C1	934452945	698186448	/nfs/dbraw/zinc/18/64/48/698186448.db2.gz	GSVGXFINNCAUSG-UHFFFAOYSA-N	0	0	192.218	0.163	10	30		ACEERN
C#CC1(O)CN(C[C@H]2C[C@@H]2C)C1	934453068	698186453	/nfs/dbraw/zinc/18/64/53/698186453.db2.gz	HLDRFSZXWUDCFB-DTWKUNHWSA-N	0	0	165.236	0.322	10	30		ACEERN
C#CC1(O)CN(Cc2cncs2)C1	934449722	698186470	/nfs/dbraw/zinc/18/64/70/698186470.db2.gz	GAWKKKGBPBYMLO-UHFFFAOYSA-N	0	0	194.259	0.323	10	30		ACEERN
C#CC1(O)CN(C[C@@H]2C[C@H]2C)C1	934453067	698186495	/nfs/dbraw/zinc/18/64/95/698186495.db2.gz	HLDRFSZXWUDCFB-BDAKNGLRSA-N	0	0	165.236	0.322	10	30		ACEERN
C#CC1(O)CN(C[C@H]2C[C@H]2C)C1	934453070	698186498	/nfs/dbraw/zinc/18/64/98/698186498.db2.gz	HLDRFSZXWUDCFB-RKDXNWHRSA-N	0	0	165.236	0.322	10	30		ACEERN
C#CC1(O)CN(C[C@@H]2C[C@@H]2C)C1	934453069	698186509	/nfs/dbraw/zinc/18/65/09/698186509.db2.gz	HLDRFSZXWUDCFB-IUCAKERBSA-N	0	0	165.236	0.322	10	30		ACEERN
C=CC[C@H]1CCN1Cc1cnn(C)n1	934463131	698186899	/nfs/dbraw/zinc/18/68/99/698186899.db2.gz	GODLWLXUQDTXFR-JTQLQIEISA-N	0	0	192.266	0.966	10	30		ACEERN
C=CC[C@@H]1CCN1CC(=O)OC	934463808	698186954	/nfs/dbraw/zinc/18/69/54/698186954.db2.gz	JVLAXFXCIVWLNU-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CC[C@H]1CCN1CC(=O)OC	934463809	698187090	/nfs/dbraw/zinc/18/70/90/698187090.db2.gz	JVLAXFXCIVWLNU-QMMMGPOBSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1cnn(C)n1	934463132	698187115	/nfs/dbraw/zinc/18/71/15/698187115.db2.gz	GODLWLXUQDTXFR-SNVBAGLBSA-N	0	0	192.266	0.966	10	30		ACEERN
C#C[C@H]1CCCCN1CC(=O)NC	934509701	698187570	/nfs/dbraw/zinc/18/75/70/698187570.db2.gz	PYHAHDJPJLVLIJ-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1ncnn1C	934465932	698187594	/nfs/dbraw/zinc/18/75/94/698187594.db2.gz	PKCAUJXGEXHWFY-SECBINFHSA-N	0	0	192.266	0.966	10	30		ACEERN
C#C[C@@H]1CCCCN1CC(=O)NC	934509700	698187734	/nfs/dbraw/zinc/18/77/34/698187734.db2.gz	PYHAHDJPJLVLIJ-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C=CC[C@H]1CCN1Cc1ncnn1C	934465934	698187777	/nfs/dbraw/zinc/18/77/77/698187777.db2.gz	PKCAUJXGEXHWFY-VIFPVBQESA-N	0	0	192.266	0.966	10	30		ACEERN
C#CCO[C@@H]1CCOC1	141066456	325623743	/nfs/dbraw/zinc/62/37/43/325623743.db2.gz	VQOMGCFFCASDHO-SSDOTTSWSA-N	0	0	126.155	0.425	10	30		ACEERN
O/N=C1/CCCCn2cnnc21	238616776	325632896	/nfs/dbraw/zinc/63/28/96/325632896.db2.gz	VTAUBIZCHCGWJP-POHAHGRESA-N	0	0	166.184	0.640	10	30		ACEERN
N#Cc1cncc(NCC2COC2)n1	527532158	325646652	/nfs/dbraw/zinc/64/66/52/325646652.db2.gz	HOBKEEWZOXHIFP-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@@H](NCC#N)[C@H]1C	528758345	325659889	/nfs/dbraw/zinc/65/98/89/325659889.db2.gz	SYMWSWFRUJGBQA-MAUMQABQSA-N	0	0	168.240	0.911	10	30		ACEERN
C=C(C)CNC(=O)Cn1cncc1C	529071966	325661104	/nfs/dbraw/zinc/66/11/04/325661104.db2.gz	PQFWOMAFOPJABZ-UHFFFAOYSA-N	0	0	193.250	0.884	10	30		ACEERN
Cc1cncn1CC(=O)N[C@@H](C)C#N	529175707	325661111	/nfs/dbraw/zinc/66/11/11/325661111.db2.gz	WQZGOAAAFMNYFX-ZETCQYMHSA-N	0	0	192.222	0.220	10	30		ACEERN
Cc1cccc2c1C[C@H]([NH3+])C(=O)N2O	84668661	132177324	/nfs/dbraw/zinc/17/73/24/132177324.db2.gz	ACYJVRITATYAGF-QMMMGPOBSA-N	0	0	192.218	0.601	10	30		ACEERN
[NH3+][C@H]1Cc2c(F)cccc2N(O)C1=O	84653352	132177667	/nfs/dbraw/zinc/17/76/67/132177667.db2.gz	PYFPGGZHLUSKPB-ZETCQYMHSA-N	0	0	196.181	0.431	10	30		ACEERN
CO[C@H]1Oc2ccccc2N(O)C1=O	5998149	132181419	/nfs/dbraw/zinc/18/14/19/132181419.db2.gz	YOZATHXJJPZWLM-VIFPVBQESA-N	0	0	195.174	0.774	10	30	in-vitro	ACEERN
ON=C1CCN(c2cnccn2)CC1	19511661	132183933	/nfs/dbraw/zinc/18/39/33/132183933.db2.gz	IKDGYEACYOHDOZ-UHFFFAOYSA-N	0	0	192.222	0.907	10	30		ACEERN
O=C1COc2cc(F)ccc2N1O	34469499	132188131	/nfs/dbraw/zinc/18/81/31/132188131.db2.gz	FWPIFPLWIZLNIB-UHFFFAOYSA-N	0	0	183.138	0.940	10	30		ACEERN
N#C[C@@H]1CNCCN1c1ccccc1	39115231	132190659	/nfs/dbraw/zinc/19/06/59/132190659.db2.gz	UXDJYDVZTKFIBR-LLVKDONJSA-N	0	0	187.246	0.988	10	30		ACEERN
N#C[C@H]1CNCCN1c1ccccc1	39115230	132190832	/nfs/dbraw/zinc/19/08/32/132190832.db2.gz	UXDJYDVZTKFIBR-NSHDSACASA-N	0	0	187.246	0.988	10	30		ACEERN
ON=C1CCN(c2ccncn2)CC1	40862863	132190859	/nfs/dbraw/zinc/19/08/59/132190859.db2.gz	BWOBXVWNQBALQN-UHFFFAOYSA-N	0	0	192.222	0.907	10	30		ACEERN
O=CCN1CC(=O)Nc2ccccc21	50133178	132192024	/nfs/dbraw/zinc/19/20/24/132192024.db2.gz	RXJSUUXUFPSQJA-UHFFFAOYSA-N	0	0	190.202	0.644	10	30		ACEERN
O=CC1CCN(c2ccncn2)CC1	54268552	132192893	/nfs/dbraw/zinc/19/28/93/132192893.db2.gz	LHYKLDMBDILZSX-UHFFFAOYSA-N	0	0	191.234	0.892	10	30		ACEERN
N#CCN1C(=O)CNc2ccccc21	57363610	132193503	/nfs/dbraw/zinc/19/35/03/132193503.db2.gz	GLRREKKOTSKSOA-UHFFFAOYSA-N	0	0	187.202	0.969	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@H]1CCCCO1	50963421	133419023	/nfs/dbraw/zinc/41/90/23/133419023.db2.gz	GXOLZWGJQXGPTA-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CCNC(=O)N[C@@H]1CCC[C@@H]1C#N	61889399	133419054	/nfs/dbraw/zinc/41/90/54/133419054.db2.gz	GFNYHLDLLOIJDX-HTQZYQBOSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@H]1CCCOC1	62235347	133419075	/nfs/dbraw/zinc/41/90/75/133419075.db2.gz	BJKWCDXHYGJKHV-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CCNC(=O)N[C@H]1CCC[C@@H]1C#N	61889400	133419196	/nfs/dbraw/zinc/41/91/96/133419196.db2.gz	GFNYHLDLLOIJDX-SFYZADRCSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@@H](C#N)N1CCCOCC1	61918436	133419201	/nfs/dbraw/zinc/41/92/01/133419201.db2.gz	JELCPEMAEKGGET-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
COCC(=O)N[C@H]1CCC[C@@H]1C#N	61889212	133419217	/nfs/dbraw/zinc/41/92/17/133419217.db2.gz	NBBZPYZGZBJBTJ-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@H]1CCCOC1	62235348	133419223	/nfs/dbraw/zinc/41/92/23/133419223.db2.gz	BJKWCDXHYGJKHV-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1CCCS1	69982248	133419409	/nfs/dbraw/zinc/41/94/09/133419409.db2.gz	HLIKSABJIOARFV-ZETCQYMHSA-N	0	0	184.264	0.864	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCCC[C@H]1O	82997289	133420294	/nfs/dbraw/zinc/42/02/94/133420294.db2.gz	UYLCZXDDOYSSEK-RKDXNWHRSA-N	0	0	196.250	0.567	10	30		ACEERN
C=CCCN1CCO[C@@H](C#N)C1	82829042	133420308	/nfs/dbraw/zinc/42/03/08/133420308.db2.gz	CCNLVJJYAIDDNX-VIFPVBQESA-N	0	0	166.224	0.787	10	30		ACEERN
C=CCCN1CCO[C@H](C#N)C1	82829041	133420370	/nfs/dbraw/zinc/42/03/70/133420370.db2.gz	CCNLVJJYAIDDNX-SECBINFHSA-N	0	0	166.224	0.787	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CCO[C@H]1C	86757585	133420851	/nfs/dbraw/zinc/42/08/51/133420851.db2.gz	CFMYMLDWYNENJP-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@@]1(C)CCCO1	87230079	133420919	/nfs/dbraw/zinc/42/09/19/133420919.db2.gz	QOTLCXRLDKCYKC-PSASIEDQSA-N	0	0	196.250	0.926	10	30		ACEERN
CN(CC#N)C(=O)[C@]1(C)CCCO1	87230073	133420945	/nfs/dbraw/zinc/42/09/45/133420945.db2.gz	NOUJLIZKKOHXTJ-VIFPVBQESA-N	0	0	182.223	0.537	10	30		ACEERN
CN(CC#N)C(=O)[C@@]1(C)CCCO1	87230072	133421024	/nfs/dbraw/zinc/42/10/24/133421024.db2.gz	NOUJLIZKKOHXTJ-SECBINFHSA-N	0	0	182.223	0.537	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@]1(C)CCCO1	87230069	133421099	/nfs/dbraw/zinc/42/10/99/133421099.db2.gz	CSJNPTNVVLYGAI-SCZZXKLOSA-N	0	0	196.250	0.974	10	30		ACEERN
COC(=O)[C@@H]1CCCCN1CC#N	105980529	133421315	/nfs/dbraw/zinc/42/13/15/133421315.db2.gz	VKNGSBRHEKMQBX-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
C[C@H]1OCC[C@H]1NCC#N	133469455	133421735	/nfs/dbraw/zinc/42/17/35/133421735.db2.gz	NXPNDAIILNIMMP-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
CO[C@@H](C)C(=O)NC1(C#N)CCCC1	160544708	133421864	/nfs/dbraw/zinc/42/18/64/133421864.db2.gz	OWPPNVFTPZXNDW-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H](C#N)CNC(=O)NC1CCC1	163752526	133421967	/nfs/dbraw/zinc/42/19/67/133421967.db2.gz	AWZRKHRFCXJKFO-SSDOTTSWSA-N	0	0	181.239	0.998	10	30		ACEERN
C=CCn1cnc(C#N)c1C#N	164682322	133422026	/nfs/dbraw/zinc/42/20/26/133422026.db2.gz	CBQQRMDMVGTYKV-UHFFFAOYSA-N	0	0	158.164	0.812	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](O)C1	216180872	133422230	/nfs/dbraw/zinc/42/22/30/133422230.db2.gz	BIXKTTFQNBHNMT-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](O)C1	216180828	133422240	/nfs/dbraw/zinc/42/22/40/133422240.db2.gz	BIXKTTFQNBHNMT-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H]1CN([C@H](C)C#N)CCO1	217739302	133422285	/nfs/dbraw/zinc/42/22/85/133422285.db2.gz	CWTYOPUEAJZNBU-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@@H]1CN(CC#N)CCC1=O	229510371	133423233	/nfs/dbraw/zinc/42/32/33/133423233.db2.gz	PZRUZBDNXBAMHJ-SSDOTTSWSA-N	0	0	152.197	0.421	10	30		ACEERN
C=C(C)CCn1ncn(C)c1=O	229084007	133423425	/nfs/dbraw/zinc/42/34/25/133423425.db2.gz	LQOCYKWECRJIOH-UHFFFAOYSA-N	0	0	167.212	0.548	10	30		ACEERN
C[C@H]1CN(CC#N)CCC1=O	229510379	133423564	/nfs/dbraw/zinc/42/35/64/133423564.db2.gz	PZRUZBDNXBAMHJ-ZETCQYMHSA-N	0	0	152.197	0.421	10	30		ACEERN
C[C@@H](O)C1CCN([C@H](C)C#N)CC1	230077910	133423685	/nfs/dbraw/zinc/42/36/85/133423685.db2.gz	GWYPFYBTDVEZLF-RKDXNWHRSA-N	0	0	182.267	0.991	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCC[C@H]1CO	231142547	133423755	/nfs/dbraw/zinc/42/37/55/133423755.db2.gz	RLXFBHBKDNAFNN-IUCAKERBSA-N	0	0	196.250	0.567	10	30		ACEERN
CCCN1CCOC[C@@H]1C#N	259214118	133425071	/nfs/dbraw/zinc/42/50/71/133425071.db2.gz	GIVBLOYEYFHMCL-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
N#C[C@H]1CN(C2CCC2)CCO1	260970063	133425487	/nfs/dbraw/zinc/42/54/87/133425487.db2.gz	KOBVWSCCLFIPDL-VIFPVBQESA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@@H]1CN(CCC#N)CC(=O)N1C	261073883	133425516	/nfs/dbraw/zinc/42/55/16/133425516.db2.gz	QBOBKIZHJZLVFV-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@]1(F)CCN(CC#N)C1	261318681	133425576	/nfs/dbraw/zinc/42/55/76/133425576.db2.gz	GCCMMIPKBLSULS-ZETCQYMHSA-N	0	0	142.177	0.944	10	30		ACEERN
N#C[C@@H]1CN(C2CCC2)CCO1	260970061	133425682	/nfs/dbraw/zinc/42/56/82/133425682.db2.gz	KOBVWSCCLFIPDL-SECBINFHSA-N	0	0	166.224	0.763	10	30		ACEERN
CC#CCN1CC(=O)N(CC)C1	306197842	133426507	/nfs/dbraw/zinc/42/65/07/133426507.db2.gz	XWNPZQJLXMZCRA-UHFFFAOYSA-N	0	0	166.224	0.131	10	30		ACEERN
C=CCNC(=O)N1CCCCO1	306248837	133426750	/nfs/dbraw/zinc/42/67/50/133426750.db2.gz	QLNFFJWYVHBTLV-UHFFFAOYSA-N	0	0	170.212	0.909	10	30		ACEERN
C[C@@H]1[C@H](C(=O)NCCC#N)C1(F)F	306317075	133427155	/nfs/dbraw/zinc/42/71/55/133427155.db2.gz	HROYGZVREONOJU-PHDIDXHHSA-N	0	0	188.177	0.917	10	30		ACEERN
N#CCCS(=O)(=O)N1CCCC1	306424430	133427754	/nfs/dbraw/zinc/42/77/54/133427754.db2.gz	JVKSMRVRKFSZTP-UHFFFAOYSA-N	0	0	188.252	0.326	10	30		ACEERN
N#CCNC(=O)C1=CCCC1	306437502	133427830	/nfs/dbraw/zinc/42/78/30/133427830.db2.gz	FHIUMWKSLWLXQS-UHFFFAOYSA-N	0	0	150.181	0.736	10	30		ACEERN
CN(C1CC(O)C1)C(C)(C)C#N	306440038	133427878	/nfs/dbraw/zinc/42/78/78/133427878.db2.gz	KCETYIHDSBFAPT-UHFFFAOYSA-N	0	0	168.240	0.744	10	30		ACEERN
C=C(C)CS(=O)(=O)N1CCCO1	306450113	133427947	/nfs/dbraw/zinc/42/79/47/133427947.db2.gz	OGCQCCPGSLVGMJ-UHFFFAOYSA-N	0	0	191.252	0.530	10	30		ACEERN
N#CCCNC(=O)N1CC(F)C1	306443633	133427977	/nfs/dbraw/zinc/42/79/77/133427977.db2.gz	AEZMEYIXEVRQAJ-UHFFFAOYSA-N	0	0	171.175	0.263	10	30		ACEERN
CN(CC#N)C(=O)C1CC=CC1	306425278	133427990	/nfs/dbraw/zinc/42/79/90/133427990.db2.gz	GWVKFWMETVYOSU-UHFFFAOYSA-N	0	0	164.208	0.935	10	30		ACEERN
N#CCN1CCO[C@@H](C2CC2)C1	306430538	133428089	/nfs/dbraw/zinc/42/80/89/133428089.db2.gz	QDVSFPWYWALRGG-SECBINFHSA-N	0	0	166.224	0.621	10	30		ACEERN
N#CCCN1C[C@@H](F)C[C@@H]1CO	306501496	133428614	/nfs/dbraw/zinc/42/86/14/133428614.db2.gz	ACSXRYOIXVABDD-JGVFFNPUSA-N	0	0	172.203	0.305	10	30		ACEERN
N#CCCN1C[C@@H](F)C[C@H]1CO	306501506	133428775	/nfs/dbraw/zinc/42/87/75/133428775.db2.gz	ACSXRYOIXVABDD-YUMQZZPRSA-N	0	0	172.203	0.305	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@H](O)C1(C)C	306689346	133429583	/nfs/dbraw/zinc/42/95/83/133429583.db2.gz	KSZONXRAAXAJEB-HTQZYQBOSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](C#N)N1C[C@@H](O)C2(CC2)C1	306767278	133429864	/nfs/dbraw/zinc/42/98/64/133429864.db2.gz	XVQYJTNRFSTGFS-JGVFFNPUSA-N	0	0	166.224	0.355	10	30		ACEERN
C=CCCN1CCOC[C@H]1C#N	306770164	133430021	/nfs/dbraw/zinc/43/00/21/133430021.db2.gz	AKBKONASIKGZLZ-SECBINFHSA-N	0	0	166.224	0.787	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cc(F)c[nH]1	306737268	133430097	/nfs/dbraw/zinc/43/00/97/133430097.db2.gz	YSDJTBCKLCERKN-RXMQYKEDSA-N	0	0	181.170	0.796	10	30		ACEERN
CSCCN1CCN(C)[C@@H](C#N)C1	306725948	133430161	/nfs/dbraw/zinc/43/01/61/133430161.db2.gz	LHXMNOLUDXGAMF-VIFPVBQESA-N	0	0	199.323	0.489	10	30		ACEERN
CC#CCSc1nc[nH]n1	306874467	133430512	/nfs/dbraw/zinc/43/05/12/133430512.db2.gz	GFWACJKWVIZJHM-UHFFFAOYSA-N	0	0	153.210	0.920	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H](O)[C@H]1C	306841636	133430527	/nfs/dbraw/zinc/43/05/27/133430527.db2.gz	FMEYFURDTBETRY-BDAKNGLRSA-N	0	0	198.266	0.727	10	30		ACEERN
C[C@H](C#N)N1CCC[C@](F)(CO)C1	306974649	133430694	/nfs/dbraw/zinc/43/06/94/133430694.db2.gz	YPHCSUBEQPOAGD-RKDXNWHRSA-N	0	0	186.230	0.695	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@](F)(CO)C1	306974646	133430861	/nfs/dbraw/zinc/43/08/61/133430861.db2.gz	YPHCSUBEQPOAGD-BDAKNGLRSA-N	0	0	186.230	0.695	10	30		ACEERN
CC1(C)CC[C@H](C(=O)NCC#N)O1	306928423	133430898	/nfs/dbraw/zinc/43/08/98/133430898.db2.gz	YDRVXYPBCXWHHS-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@]1(C(=O)NCCC#N)C[C@H]1F	307278489	133431147	/nfs/dbraw/zinc/43/11/47/133431147.db2.gz	USNZXCGBHSOGRB-SVRRBLITSA-N	0	0	170.187	0.764	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1CC(=O)NCC#N	307257463	133431282	/nfs/dbraw/zinc/43/12/82/133431282.db2.gz	BDCRUVMNPLCAPP-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
N#CCN1CC[C@@](O)(C(F)(F)F)C1	307283145	133431285	/nfs/dbraw/zinc/43/12/85/133431285.db2.gz	JLFNJBBWCNZNSH-LURJTMIESA-N	0	0	194.156	0.509	10	30		ACEERN
C[C@@]1(C(=O)NCCC#N)C[C@H]1F	307278487	133431336	/nfs/dbraw/zinc/43/13/36/133431336.db2.gz	USNZXCGBHSOGRB-HTRCEHHLSA-N	0	0	170.187	0.764	10	30		ACEERN
N#CC1(C(=O)N2CCCO2)CCC1	307434454	133431481	/nfs/dbraw/zinc/43/14/81/133431481.db2.gz	RFDCKFLTZFXCHK-UHFFFAOYSA-N	0	0	180.207	0.844	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCO[C@H]1C	307493491	133431841	/nfs/dbraw/zinc/43/18/41/133431841.db2.gz	AUSWIVWOYUPJGO-YUMQZZPRSA-N	0	0	184.239	0.649	10	30		ACEERN
C[C@H](C#N)N1CCOCC(F)(F)C1	307505297	133432063	/nfs/dbraw/zinc/43/20/63/133432063.db2.gz	LAJOBGGCRBCOIK-SSDOTTSWSA-N	0	0	190.193	0.866	10	30		ACEERN
CCn1ccnc1NC(=O)CC#N	307500001	133432080	/nfs/dbraw/zinc/43/20/80/133432080.db2.gz	UBCOYZGCOHKXGR-UHFFFAOYSA-N	0	0	178.195	0.755	10	30		ACEERN
C=CCNC(=O)N[C@@]1(C)CCOC1	307658202	133432197	/nfs/dbraw/zinc/43/21/97/133432197.db2.gz	BYKDHRYSCCAWQL-VIFPVBQESA-N	0	0	184.239	0.651	10	30		ACEERN
C[C@H]1COC[C@@H](C)N1C(=O)CC#N	307606497	133432206	/nfs/dbraw/zinc/43/22/06/133432206.db2.gz	CSXMPTVABLEGRS-OCAPTIKFSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@@H]1CC[C@H]1NC(=O)NCCC#N	307609168	133432348	/nfs/dbraw/zinc/43/23/48/133432348.db2.gz	DOQUCTHVDGTIDK-HTQZYQBOSA-N	0	0	181.239	0.998	10	30		ACEERN
CC#CCn1c(C)cncc1=O	307570699	133432415	/nfs/dbraw/zinc/43/24/15/133432415.db2.gz	BBPQMVRQSXJYNC-UHFFFAOYSA-N	0	0	162.192	0.575	10	30		ACEERN
CC#CCNC(=O)N[C@H]1C[C@H]1C	307581512	133432434	/nfs/dbraw/zinc/43/24/34/133432434.db2.gz	RKKLXIFDZGSXOA-SFYZADRCSA-N	0	0	166.224	0.717	10	30		ACEERN
C=CCNC(=O)N1CCC[C@](C)(O)C1	307611674	133432554	/nfs/dbraw/zinc/43/25/54/133432554.db2.gz	JBFFPOWPAHUBSZ-JTQLQIEISA-N	0	0	198.266	0.729	10	30		ACEERN
CC#CCNC(=O)Nc1nncs1	307669330	133432710	/nfs/dbraw/zinc/43/27/10/133432710.db2.gz	SAIXTYXVCGXGAP-UHFFFAOYSA-N	0	0	196.235	0.683	10	30		ACEERN
C[C@H](C#N)N1CC(=O)N(C)[C@H](C)C1	307723730	133432872	/nfs/dbraw/zinc/43/28/72/133432872.db2.gz	WATKDQSGDWXDOQ-HTQZYQBOSA-N	0	0	181.239	0.061	10	30		ACEERN
C=CCCN(C)C(=O)N1CCOCC1	308517249	133432927	/nfs/dbraw/zinc/43/29/27/133432927.db2.gz	FTASQCMJIIDPMV-UHFFFAOYSA-N	0	0	198.266	0.947	10	30		ACEERN
C=C(C)CS(=O)(=O)N(C)C1CC1	308003643	133432952	/nfs/dbraw/zinc/43/29/52/133432952.db2.gz	CYYKVAPYANMWAI-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
CCN(C(=O)CC#N)[C@H]1CCOC1	308208303	133432964	/nfs/dbraw/zinc/43/29/64/133432964.db2.gz	VBVUAUZZENTPIC-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
C=CCCS(=O)(=O)N1CC(C)C1	308061186	133433072	/nfs/dbraw/zinc/43/30/72/133433072.db2.gz	WMMHLFJAXOMGMD-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
CC#CCn1cnc2cnccc2c1=O	334302333	133433506	/nfs/dbraw/zinc/43/35/06/133433506.db2.gz	FEJVOTIENNWIRF-UHFFFAOYSA-N	0	0	199.213	0.815	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCOC[C@@H]1C	334308483	133433701	/nfs/dbraw/zinc/43/37/01/133433701.db2.gz	KRQMGLBTMMGQEH-UWVGGRQHSA-N	0	0	195.262	0.799	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCOC[C@@H]1C	334308493	133433718	/nfs/dbraw/zinc/43/37/18/133433718.db2.gz	KRQMGLBTMMGQEH-VHSXEESVSA-N	0	0	195.262	0.799	10	30		ACEERN
C=CCNC(=O)N1CC(C(C)(C)O)C1	334649329	133434236	/nfs/dbraw/zinc/43/42/36/133434236.db2.gz	QXPGLNDVMWEDAY-UHFFFAOYSA-N	0	0	198.266	0.585	10	30		ACEERN
CC#CCN1C[C@H](C)CS1(=O)=O	334582295	133434449	/nfs/dbraw/zinc/43/44/49/133434449.db2.gz	IAWGTKKJIGSQCG-QMMMGPOBSA-N	0	0	187.264	0.291	10	30		ACEERN
CCN1CN(CC2(C#N)CC2)CC1=O	334541061	133434486	/nfs/dbraw/zinc/43/44/86/133434486.db2.gz	QPRWHMPQCPDKCB-UHFFFAOYSA-N	0	0	193.250	0.412	10	30		ACEERN
C=C(C)CNC(=O)Nc1cn(C)nn1	335331095	133436015	/nfs/dbraw/zinc/43/60/15/133436015.db2.gz	WCLOKFUTMKNQLV-UHFFFAOYSA-N	0	0	195.226	0.513	10	30		ACEERN
N#CCCN1CC(O)(C(F)F)C1	335278991	133436233	/nfs/dbraw/zinc/43/62/33/133436233.db2.gz	CNOYJHKCRFGQRS-UHFFFAOYSA-N	0	0	176.166	0.212	10	30		ACEERN
CC1(C(N)=O)CN(CC#N)C1	335390838	133436354	/nfs/dbraw/zinc/43/63/54/133436354.db2.gz	XXBOUITWSZTIMJ-UHFFFAOYSA-N	0	0	153.185	0.367	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N1CCCO1	335585066	133436780	/nfs/dbraw/zinc/43/67/80/133436780.db2.gz	ZSKBMKMLPHFBRR-SECBINFHSA-N	0	0	185.223	0.477	10	30		ACEERN
COC[C@@H]1CCN1C(=O)C(C)(C)C#N	335557713	133436942	/nfs/dbraw/zinc/43/69/42/133436942.db2.gz	IEPLGQIFQBEEHB-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCNC(=O)[C@H]1CCCCC(=O)N1	335687924	133437379	/nfs/dbraw/zinc/43/73/79/133437379.db2.gz	BOLXOBOLKNYMAF-MRVPVSSYSA-N	0	0	196.250	0.347	10	30		ACEERN
CC#CCCN1C(=O)NC2(CC2)C1=O	336082880	133438444	/nfs/dbraw/zinc/43/84/44/133438444.db2.gz	KMAWQHWQFYKUDU-UHFFFAOYSA-N	0	0	192.218	0.484	10	30		ACEERN
C=C[C@H](C)NC(=O)C1CC(C)(O)C1	336191958	133439022	/nfs/dbraw/zinc/43/90/22/133439022.db2.gz	VPZYVWJGAGQNLP-JEUQWKINSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CCN(C)S(=O)(=O)C1(C)CC1	336266417	133439148	/nfs/dbraw/zinc/43/91/48/133439148.db2.gz	GQRKZIMACZOUSV-UHFFFAOYSA-N	0	0	189.280	0.987	10	30		ACEERN
CC#CCNC(=O)c1nccc(C)n1	336368040	133439641	/nfs/dbraw/zinc/43/96/41/133439641.db2.gz	RTRIQJPCXCJURZ-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
CC#CCNC(=O)N[C@H]1CCCOC1	336336872	133439712	/nfs/dbraw/zinc/43/97/12/133439712.db2.gz	MGBDCAMIJZQFBP-VIFPVBQESA-N	0	0	196.250	0.488	10	30		ACEERN
CCN(C)C(=O)N[C@]1(C#N)CCOC1	336367304	133439936	/nfs/dbraw/zinc/43/99/36/133439936.db2.gz	AJLUZNAYJWNFKD-VIFPVBQESA-N	0	0	197.238	0.330	10	30		ACEERN
C=CCNC(=O)[C@]1(C)CCC(=O)NC1	336324373	133439983	/nfs/dbraw/zinc/43/99/83/133439983.db2.gz	HKLUDOVBRGCIFQ-SNVBAGLBSA-N	0	0	196.250	0.205	10	30		ACEERN
CCN(C)C(=O)N[C@@]1(C#N)CCOC1	336367303	133440012	/nfs/dbraw/zinc/44/00/12/133440012.db2.gz	AJLUZNAYJWNFKD-SECBINFHSA-N	0	0	197.238	0.330	10	30		ACEERN
CC#CCN(C)C(=O)[C@]1(C)CCOC1	336535828	133440759	/nfs/dbraw/zinc/44/07/59/133440759.db2.gz	BZFVKWSSBVTHLQ-LLVKDONJSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CCN1CCCS1(=O)=O	336552450	133440894	/nfs/dbraw/zinc/44/08/94/133440894.db2.gz	GVWLILGIXIRJHX-UHFFFAOYSA-N	0	0	173.237	0.045	10	30		ACEERN
CC#CCn1cnc(N)c(C)c1=O	336621091	133441044	/nfs/dbraw/zinc/44/10/44/133441044.db2.gz	IDMPAPIBIIKGTO-UHFFFAOYSA-N	0	0	177.207	0.157	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1CO[C@@H](C)C1	336594398	133441114	/nfs/dbraw/zinc/44/11/14/133441114.db2.gz	HOIYEGUPAVNSCW-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCN1C(=O)[C@H]2C[C@H]2C1=O	336554140	133441268	/nfs/dbraw/zinc/44/12/68/133441268.db2.gz	YIZSDYBLNHQSSC-KNVOCYPGSA-N	0	0	163.176	0.015	10	30		ACEERN
C=C(C)CN1C(=O)C[C@@H](C)C1=O	336555731	133441360	/nfs/dbraw/zinc/44/13/60/133441360.db2.gz	HNPPNHOKMPNLGA-SSDOTTSWSA-N	0	0	167.208	0.958	10	30		ACEERN
N#CCN1C(=O)c2cccnc2C1=O	37974384	136408245	/nfs/dbraw/zinc/40/82/45/136408245.db2.gz	BKUMXHOCSJYICX-UHFFFAOYSA-N	0	0	187.158	0.201	10	30		ACEERN
N#C[C@H](NC(=O)c1ccon1)C1CC1	70650663	136409114	/nfs/dbraw/zinc/40/91/14/136409114.db2.gz	WBBGFHPIBFGFRN-QMMMGPOBSA-N	0	0	191.190	0.707	10	30		ACEERN
N#C[C@@H]1CN(CCCF)CCO1	88025271	136412262	/nfs/dbraw/zinc/41/22/62/136412262.db2.gz	CZLIDRZLEZKYMZ-MRVPVSSYSA-N	0	0	172.203	0.570	10	30		ACEERN
C[C@H]1CN(C(=O)CC#N)CCS1	123379809	136413418	/nfs/dbraw/zinc/41/34/18/136413418.db2.gz	LVGXALXLHGLKRV-ZETCQYMHSA-N	0	0	184.264	0.864	10	30		ACEERN
CC#CCOc1cnn(C)c1	161363554	136415578	/nfs/dbraw/zinc/41/55/78/136415578.db2.gz	GKTLAUVKOWYMNC-UHFFFAOYSA-N	0	0	150.181	0.822	10	30		ACEERN
CO[C@@H]1CCN([C@@H](C)C#N)C1	234837290	136417940	/nfs/dbraw/zinc/41/79/40/136417940.db2.gz	MWYPWHUIRVWWDK-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
CO[C@H]1CCN([C@@H](C)C#N)C1	234811935	136417942	/nfs/dbraw/zinc/41/79/42/136417942.db2.gz	MWYPWHUIRVWWDK-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
CN(C)C(=O)[C@H]1CCCN1CC#N	306153447	136419630	/nfs/dbraw/zinc/41/96/30/136419630.db2.gz	APIHFTQZWSWCKY-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
N#CCN1CC[C@@H](n2cccn2)C1	306155161	136419706	/nfs/dbraw/zinc/41/97/06/136419706.db2.gz	DARUEEJVFPYGMZ-SECBINFHSA-N	0	0	176.223	0.653	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1=CCC1	306346338	136420429	/nfs/dbraw/zinc/42/04/29/136420429.db2.gz	FRNYOKNBIGFZMZ-LURJTMIESA-N	0	0	150.181	0.735	10	30		ACEERN
C[C@@H](C#N)N1C[C@H](O)C(C)(C)C1	306333773	136420452	/nfs/dbraw/zinc/42/04/52/136420452.db2.gz	FCOKGIPJBLFOBN-YUMQZZPRSA-N	0	0	168.240	0.601	10	30		ACEERN
CN(CC#N)C[C@@H]1CCCC[C@@H]1O	306341668	136420466	/nfs/dbraw/zinc/42/04/66/136420466.db2.gz	YAQKHAUYHZYRRX-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
N#CCNC(=O)c1cscc1C#N	306533002	136421155	/nfs/dbraw/zinc/42/11/55/136421155.db2.gz	JUHSLKNMWHWKLG-UHFFFAOYSA-N	0	0	191.215	0.873	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCCC[C@@H]1O	307071562	136421665	/nfs/dbraw/zinc/42/16/65/136421665.db2.gz	XJSNAVNANQLMEQ-BDAKNGLRSA-N	0	0	198.266	0.775	10	30		ACEERN
COC[C@H]1CCN1CC#N	307225315	136422874	/nfs/dbraw/zinc/42/28/74/136422874.db2.gz	ULLHLANOURAGAI-SSDOTTSWSA-N	0	0	140.186	0.231	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@@H]1C1CC1	307563551	136423548	/nfs/dbraw/zinc/42/35/48/136423548.db2.gz	ATFPAUBUABWFBC-HTQZYQBOSA-N	0	0	164.208	0.672	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@@H](C)C1	334479025	136425445	/nfs/dbraw/zinc/42/54/45/136425445.db2.gz	RMRLJGFIVOHCIS-VIFPVBQESA-N	0	0	198.266	0.850	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@H](C)C1	334479024	136425454	/nfs/dbraw/zinc/42/54/54/136425454.db2.gz	RMRLJGFIVOHCIS-SECBINFHSA-N	0	0	198.266	0.850	10	30		ACEERN
N#CCC(=O)N1CCO[C@@H](C2CC2)C1	335207006	136427059	/nfs/dbraw/zinc/42/70/59/136427059.db2.gz	VOTXDROMQSYBAK-SECBINFHSA-N	0	0	194.234	0.537	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC12CC2	335191031	136427081	/nfs/dbraw/zinc/42/70/81/136427081.db2.gz	GOUIYDLVNDXLBZ-MRVPVSSYSA-N	0	0	163.220	0.926	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@H]1CC12CC2	335212201	136427088	/nfs/dbraw/zinc/42/70/88/136427088.db2.gz	ABHITQIZPKHPSF-SFYZADRCSA-N	0	0	193.250	0.998	10	30		ACEERN
C=C(C)CNC(=O)C1CC(C)(O)C1	335214566	136427164	/nfs/dbraw/zinc/42/71/64/136427164.db2.gz	LYCGLYSGZBGXSZ-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCC(=O)C1	335488232	136427594	/nfs/dbraw/zinc/42/75/94/136427594.db2.gz	DMWWCAOQPHUVKO-QMMMGPOBSA-N	0	0	179.219	0.495	10	30		ACEERN
C=CCNC(=O)[C@H]1CCC(=O)C1	335506955	136427934	/nfs/dbraw/zinc/42/79/34/136427934.db2.gz	FGYKFQQNJPUDQZ-ZETCQYMHSA-N	0	0	167.208	0.658	10	30		ACEERN
N#CCN1CCSC[C@H]1CCO	335529204	136428218	/nfs/dbraw/zinc/42/82/18/136428218.db2.gz	ZWRRFNGLCDAWNN-MRVPVSSYSA-N	0	0	186.280	0.310	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H]1COCCO1	335965238	136429494	/nfs/dbraw/zinc/42/94/94/136429494.db2.gz	AXVJUBHKIIBJNJ-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C[C@H](O)CN(O)C(=O)c1ccccc1	269030	342932444	/nfs/dbraw/zinc/93/24/44/342932444.db2.gz	CSTGJFOBXXCSJB-QMMMGPOBSA-N	0	0	195.218	0.899	10	30		ACEERN
Cc1cc(=O)n2c(c1C#N)OCCC2	1432960	342945240	/nfs/dbraw/zinc/94/52/40/342945240.db2.gz	DLBSMCLJAXQNQY-UHFFFAOYSA-N	0	0	190.202	0.811	10	30		ACEERN
C#CCOC(=O)NCC	1555667	342946980	/nfs/dbraw/zinc/94/69/80/342946980.db2.gz	ZTANAACTSXSQGJ-UHFFFAOYSA-N	0	0	127.143	0.366	10	30		ACEERN
Cc1cc(C)n(CC#N)c(=O)n1	1994164	342965850	/nfs/dbraw/zinc/96/58/50/342965850.db2.gz	SOCPLZZHHRYNSD-UHFFFAOYSA-N	0	0	163.180	0.384	10	30		ACEERN
Cc1nn(CC=O)c(C)c1[N+](=O)[O-]	2537475	342975420	/nfs/dbraw/zinc/97/54/20/342975420.db2.gz	BNCVMAVSYXAJDY-UHFFFAOYSA-N	0	0	183.167	0.607	10	30		ACEERN
CCCC[C@H](O)C=O	5514647	343004314	/nfs/dbraw/zinc/00/43/14/343004314.db2.gz	BRZMRZVKWQWYPJ-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
Cc1ncc([N+](=O)[O-])n1CC=O	5893082	343009189	/nfs/dbraw/zinc/00/91/89/343009189.db2.gz	VMQIQVQPOCEYKO-UHFFFAOYSA-N	0	0	169.140	0.299	10	30		ACEERN
CC#CCC(=O)OCC	5855010	343009200	/nfs/dbraw/zinc/00/92/00/343009200.db2.gz	PEWKPKXRKGIKDO-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
Cc1cccc(NC(N)N=N)c1	6071546	343012449	/nfs/dbraw/zinc/01/24/49/343012449.db2.gz	QMRFBLPZZOJDDZ-UHFFFAOYSA-N	0	0	164.212	0.405	10	30		ACEERN
C#CC(=O)n1nnc2ccccc21	6620214	343015535	/nfs/dbraw/zinc/01/55/35/343015535.db2.gz	DQGCFJVZHRTSNM-UHFFFAOYSA-N	0	0	171.159	0.705	10	30		ACEERN
CNC(=S)N/N=C/c1ccncc1	6792508	343016418	/nfs/dbraw/zinc/01/64/18/343016418.db2.gz	CGRQDRABWDRQCN-IZZDOVSWSA-N	0	0	194.263	0.509	10	30		ACEERN
Oc1ccccc1C=Nn1cncn1	8555402	343018740	/nfs/dbraw/zinc/01/87/40/343018740.db2.gz	IPGGERJNJCRBOK-UHFFFAOYSA-N	0	0	188.190	0.866	10	30		ACEERN
Cc1[nH+]c2c(n1O)CCC/C2=N/[O-]	13116443	343033171	/nfs/dbraw/zinc/03/31/71/343033171.db2.gz	MBRAXOWMEHLJIO-POHAHGRESA-N	0	0	181.195	0.943	10	30		ACEERN
CC(=O)NCCCCC=O	13513452	343035613	/nfs/dbraw/zinc/03/56/13/343035613.db2.gz	CMKXYMURJCKXEU-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
CC(=O)/C=C/C(C)(C)O	14490335	343038652	/nfs/dbraw/zinc/03/86/52/343038652.db2.gz	GFOVBQGKFYLJIJ-SNAWJCMRSA-N	0	0	128.171	0.903	10	30		ACEERN
CCc1[nH]nc(N)c1C#N	18258720	343048423	/nfs/dbraw/zinc/04/84/23/343048423.db2.gz	OUKWXMBLFGLIOD-UHFFFAOYSA-N	0	0	136.158	0.426	10	30		ACEERN
C=C[C@@H](OCOC)C(C)(C)O	18685952	343048921	/nfs/dbraw/zinc/04/89/21/343048921.db2.gz	IUWRCCIBZGPUBF-SSDOTTSWSA-N	0	0	160.213	0.932	10	30		ACEERN
Cc1ccc(C(=O)NCC=O)cc1	19780416	343060457	/nfs/dbraw/zinc/06/04/57/343060457.db2.gz	ZPGORAOZWRSEOJ-UHFFFAOYSA-N	0	0	177.203	0.924	10	30		ACEERN
N#C[C@H](NCCO)c1cccnc1	19985777	343065750	/nfs/dbraw/zinc/06/57/50/343065750.db2.gz	NLVDPWASEQBCKI-VIFPVBQESA-N	0	0	177.207	0.228	10	30		ACEERN
N#C[C@@H](NCCO)c1cccnc1	19985781	343065751	/nfs/dbraw/zinc/06/57/51/343065751.db2.gz	NLVDPWASEQBCKI-SECBINFHSA-N	0	0	177.207	0.228	10	30		ACEERN
CC1=NO[C@@H](C=O)C1	20441830	343073626	/nfs/dbraw/zinc/07/36/26/343073626.db2.gz	UKLQDIRTJORSBC-RXMQYKEDSA-N	0	0	113.116	0.350	10	30		ACEERN
C[C@H]1CN(C[C@@H]2CO2)CCO1	22211352	343080568	/nfs/dbraw/zinc/08/05/68/343080568.db2.gz	ZKRZHCYVIMIJKQ-JGVFFNPUSA-N	0	0	157.213	0.106	10	30		ACEERN
OCCC#C[C@H]1C[C@H]1CO	23690262	343084046	/nfs/dbraw/zinc/08/40/46/343084046.db2.gz	BEGHCJQFNHKYPF-YUMQZZPRSA-N	0	0	140.182	0.001	10	30		ACEERN
C#CCN(C(N)=O)C1CC1	23816193	343084492	/nfs/dbraw/zinc/08/44/92/343084492.db2.gz	IWGFWKVEKYPCLK-UHFFFAOYSA-N	0	0	138.170	0.163	10	30		ACEERN
C#Cc1cnn2c1OCCC2	24722325	343086401	/nfs/dbraw/zinc/08/64/01/343086401.db2.gz	WXODOMOFQIWTPY-UHFFFAOYSA-N	0	0	148.165	0.647	10	30		ACEERN
C[C@H](C#N)Cn1cc([N+](=O)[O-])cn1	26545170	343089575	/nfs/dbraw/zinc/08/95/75/343089575.db2.gz	SMENHAMTBCBXEE-ZCFIWIBFSA-N	0	0	180.167	0.951	10	30		ACEERN
Cc1nc2c([nH]1)C(=O)C=CC2=O	26579981	343090430	/nfs/dbraw/zinc/09/04/30/343090430.db2.gz	LIVPNDKLBYITTQ-UHFFFAOYSA-N	0	0	162.148	0.653	10	30		ACEERN
C[C@H](C#N)N1CCC(=O)CC1	28492752	343091906	/nfs/dbraw/zinc/09/19/06/343091906.db2.gz	ZVJIXUFFKNTSPI-SSDOTTSWSA-N	0	0	152.197	0.563	10	30		ACEERN
CNC(=O)CCCC#N	32183757	343100195	/nfs/dbraw/zinc/10/01/95/343100195.db2.gz	RZVZQWUIHDCBAE-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
C(COC[C@@H]1CO1)COC[C@@H]1CO1	33902637	343107611	/nfs/dbraw/zinc/10/76/11/343107611.db2.gz	VLKXLWGYPOUERV-RKDXNWHRSA-N	0	0	188.223	0.207	10	30		ACEERN
C[C@H]1OC=CC1=O	33951644	343108136	/nfs/dbraw/zinc/10/81/36/343108136.db2.gz	FAYUQJQOHOTTKW-SCSAIBSYSA-N	0	0	98.101	0.488	10	30		ACEERN
CC(C)(C#N)[C@@H](O)CCO	33975155	343108667	/nfs/dbraw/zinc/10/86/67/343108667.db2.gz	CPZYETQIWRSUAF-LURJTMIESA-N	0	0	143.186	0.279	10	30		ACEERN
C#CCN1C(=O)CC[C@H]1C	34192788	343113270	/nfs/dbraw/zinc/11/32/70/343113270.db2.gz	AXTFWTYUCLLLEO-SSDOTTSWSA-N	0	0	137.182	0.631	10	30		ACEERN
CC(=O)O[C@H]1C=CC(=O)CC1	34253134	343114423	/nfs/dbraw/zinc/11/44/23/343114423.db2.gz	KBIDPOQYMJNQCH-QMMMGPOBSA-N	0	0	154.165	0.837	10	30		ACEERN
CC[C@H](S)CO	34257022	343114930	/nfs/dbraw/zinc/11/49/30/343114930.db2.gz	UVSYLHMNAUJEFX-BYPYZUCNSA-N	0	0	106.190	0.687	10	30		ACEERN
CCC(=O)C=CNC	34300887	343116127	/nfs/dbraw/zinc/11/61/27/343116127.db2.gz	DGOPHEBGEQHPHG-SNAWJCMRSA-N	0	0	113.160	0.699	10	30		ACEERN
CC(C)(C=O)C1OCCO1	34329549	343116766	/nfs/dbraw/zinc/11/67/66/343116766.db2.gz	NKCUVODEGQTHTL-UHFFFAOYSA-N	0	0	144.170	0.584	10	30		ACEERN
C/C=C/C(=O)CC1OCCO1	34345548	343117192	/nfs/dbraw/zinc/11/71/92/343117192.db2.gz	KODSLQGYPWEQLD-NSCUHMNNSA-N	0	0	156.181	0.895	10	30		ACEERN
CC1(C)O[C@@H]2C[C@@H](C=O)O[C@@H]2O1	34259820	343114954	/nfs/dbraw/zinc/11/49/54/343114954.db2.gz	MPPSMMAXIOYJFL-RRKCRQDMSA-N	0	0	172.180	0.452	10	30		ACEERN
CC1(C)O[C@@H]2C[C@H](C=O)O[C@@H]2O1	34259817	343114969	/nfs/dbraw/zinc/11/49/69/343114969.db2.gz	MPPSMMAXIOYJFL-FSDSQADBSA-N	0	0	172.180	0.452	10	30		ACEERN
CC[C@@H](S)CO	34257024	343114997	/nfs/dbraw/zinc/11/49/97/343114997.db2.gz	UVSYLHMNAUJEFX-SCSAIBSYSA-N	0	0	106.190	0.687	10	30		ACEERN
CC(=O)OC[C@@H]1OC1(C)C	34566743	343122219	/nfs/dbraw/zinc/12/22/19/343122219.db2.gz	RHBWCXMMVACVGM-LURJTMIESA-N	0	0	144.170	0.727	10	30		ACEERN
C[C@@H](OS(C)(=O)=O)C(F)(F)F	34614656	343123372	/nfs/dbraw/zinc/12/33/72/343123372.db2.gz	KWPIMEFDGBTQIL-GSVOUGTGSA-N	0	0	192.158	0.913	10	30		ACEERN
C#CCNC(=O)C(C)(C)C	34617614	343123375	/nfs/dbraw/zinc/12/33/75/343123375.db2.gz	MQXDYFFSZNHJNI-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
O/N=C1\CCCC[C@@H]1O	34621592	343123750	/nfs/dbraw/zinc/12/37/50/343123750.db2.gz	XIRFCTIUDYUXOF-YXXZKMSWSA-N	0	0	129.159	0.752	10	30		ACEERN
O/N=C1\CCCC[C@H]1O	34621591	343123755	/nfs/dbraw/zinc/12/37/55/343123755.db2.gz	XIRFCTIUDYUXOF-LUFONEFESA-N	0	0	129.159	0.752	10	30		ACEERN
CN(CCC#N)C(=O)Cn1ccnc1	34652624	343124071	/nfs/dbraw/zinc/12/40/71/343124071.db2.gz	MPHCZNJGJZIQSF-UHFFFAOYSA-N	0	0	192.222	0.255	10	30		ACEERN
Cc1csc(=O)n1C[C@@H]1CO1	34670035	343124078	/nfs/dbraw/zinc/12/40/78/343124078.db2.gz	UJCNSODDAODUQJ-ZCFIWIBFSA-N	0	0	171.221	0.617	10	30		ACEERN
Cc1csc(=O)n1C[C@H]1CO1	34670036	343124123	/nfs/dbraw/zinc/12/41/23/343124123.db2.gz	UJCNSODDAODUQJ-LURJTMIESA-N	0	0	171.221	0.617	10	30		ACEERN
CCC(=O)NCCC#N	34728175	343124486	/nfs/dbraw/zinc/12/44/86/343124486.db2.gz	VCSXMVPQDMMPIF-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
CN(CCC#N)CCCCO	35649646	343134992	/nfs/dbraw/zinc/13/49/92/343134992.db2.gz	JAWQVFQLUFVKMO-UHFFFAOYSA-N	0	0	156.229	0.604	10	30		ACEERN
C[C@H](NCC#N)[C@H]1CCCO1	35735881	343137951	/nfs/dbraw/zinc/13/79/51/343137951.db2.gz	XHAUPCDMVIZGPB-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CC1(C)CN(C[C@@H]2CO2)CCO1	36232450	343142346	/nfs/dbraw/zinc/14/23/46/343142346.db2.gz	DWMPJMHBFGPGPU-MRVPVSSYSA-N	0	0	171.240	0.496	10	30		ACEERN
OCCC#Cc1ccc(CO)cc1	36436974	343145247	/nfs/dbraw/zinc/14/52/47/343145247.db2.gz	MGLXKTCWWFTNGL-UHFFFAOYSA-N	0	0	176.215	0.913	10	30		ACEERN
Cc1oc(NC(=O)CO)c(C#N)c1C	36757564	343148898	/nfs/dbraw/zinc/14/88/98/343148898.db2.gz	OXUJSEJVGOAZLK-UHFFFAOYSA-N	0	0	194.190	0.699	10	30		ACEERN
CC(C)N[C@]1(C#N)CN2CCC1CC2	36924625	343154799	/nfs/dbraw/zinc/15/47/99/343154799.db2.gz	UDVMSLDACYEANU-LLVKDONJSA-N	0	0	193.294	0.972	10	30		ACEERN
CCCN(C)CC#N	37098404	343159692	/nfs/dbraw/zinc/15/96/92/343159692.db2.gz	SGGFBBZDYKCDSE-UHFFFAOYSA-N	0	0	112.176	0.852	10	30		ACEERN
CN(CC#N)[C@@H]1CCSC1	37174885	343162001	/nfs/dbraw/zinc/16/20/01/343162001.db2.gz	DUEOEUXKPQJWOV-SSDOTTSWSA-N	0	0	156.254	0.947	10	30		ACEERN
CN(CC#N)[C@H]1CCSC1	37174886	343162023	/nfs/dbraw/zinc/16/20/23/343162023.db2.gz	DUEOEUXKPQJWOV-ZETCQYMHSA-N	0	0	156.254	0.947	10	30		ACEERN
C[C@H](O)CNc1ncc(N)cc1C#N	37759084	343177982	/nfs/dbraw/zinc/17/79/82/343177982.db2.gz	QVSAVTLMIFJXER-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
C=C(C(=O)OC)[C@@H](O)/C=C/C	38433829	343188278	/nfs/dbraw/zinc/18/82/78/343188278.db2.gz	HXKXWULFOVTYRR-KPJROHGDSA-N	0	0	156.181	0.653	10	30		ACEERN
C[C@H]1CCN[C@H](C#N)C1	38391869	343188352	/nfs/dbraw/zinc/18/83/52/343188352.db2.gz	YDHDNRCXNGNUKM-BQBZGAKWSA-N	0	0	124.187	0.898	10	30		ACEERN
CC(C)=CC(=O)NO	38220127	343185721	/nfs/dbraw/zinc/18/57/21/343185721.db2.gz	HVHMXMSNIOHNTP-UHFFFAOYSA-N	0	0	115.132	0.458	10	30		ACEERN
O=CCCCNC(=O)C(F)(F)F	38282489	343186496	/nfs/dbraw/zinc/18/64/96/343186496.db2.gz	RIEVCJDAGDYFEP-UHFFFAOYSA-N	0	0	183.129	0.644	10	30		ACEERN
CN(C)NC1=CC(=O)CC1	38292392	343186500	/nfs/dbraw/zinc/18/65/00/343186500.db2.gz	WZGROPUXXIYFIS-UHFFFAOYSA-N	0	0	140.186	0.299	10	30		ACEERN
CC[C@@H](S)[C@H]([NH3+])C(=O)[O-]	38809978	343190647	/nfs/dbraw/zinc/19/06/47/343190647.db2.gz	TWZJAGBBDVXEJX-DMTCNVIQSA-N	0	0	149.215	0.107	10	30		ACEERN
CN/N=C\c1cccc(O)c1	38803639	343190675	/nfs/dbraw/zinc/19/06/75/343190675.db2.gz	WOOCJXLUUMIXPZ-POHAHGRESA-N	0	0	150.181	0.946	10	30		ACEERN
O=CCCC#CCCO	38864305	343191574	/nfs/dbraw/zinc/19/15/74/343191574.db2.gz	JRTKSZVQQUZTTM-UHFFFAOYSA-N	0	0	126.155	0.351	10	30		ACEERN
Cc1cc(NN)n2cnc(C#N)c2n1	38885898	343192050	/nfs/dbraw/zinc/19/20/50/343192050.db2.gz	HWXWOBMXOCVEQP-UHFFFAOYSA-N	0	0	188.194	0.195	10	30		ACEERN
COc1nc(N)nc2[nH]cc(C#N)c12	38973762	343192655	/nfs/dbraw/zinc/19/26/55/343192655.db2.gz	DJVUSGZUMUFRHT-UHFFFAOYSA-N	0	0	189.178	0.420	10	30		ACEERN
C=CCOCCOCCOCCO	38973793	343192662	/nfs/dbraw/zinc/19/26/62/343192662.db2.gz	PFUXCENAHWMURC-UHFFFAOYSA-N	0	0	190.239	0.215	10	30		ACEERN
CC[C@@H]1C(=O)OC[C@H]1C=O	39061069	343195108	/nfs/dbraw/zinc/19/51/08/343195108.db2.gz	VRYBCPBNYDECBZ-RITPCOANSA-N	0	0	142.154	0.385	10	30		ACEERN
CC[C@@]1(O)CC(=O)C2=C1C=CN[C@H]2F	39112633	343199716	/nfs/dbraw/zinc/19/97/16/343199716.db2.gz	HDCZTPXJKRFTPW-NXEZZACHSA-N	0	0	197.209	0.809	10	30		ACEERN
CN1CCN(C)C(C)(C)/C1=N/O	39113713	343200132	/nfs/dbraw/zinc/20/01/32/343200132.db2.gz	SPIQDTWYECADJS-CLFYSBASSA-N	0	0	171.244	0.430	10	30		ACEERN
C[C@H]1CN(CC#N)CCN1CC#N	39114139	343200495	/nfs/dbraw/zinc/20/04/95/343200495.db2.gz	FUEDQQHTMWITRL-VIFPVBQESA-N	0	0	178.239	0.040	10	30		ACEERN
CN1CCN([C@@H](C#N)CC#N)CC1	39114126	343200499	/nfs/dbraw/zinc/20/04/99/343200499.db2.gz	QWYIVSYITZCBTK-SECBINFHSA-N	0	0	178.239	0.040	10	30		ACEERN
CN(O)C(=O)c1cccnc1	39064817	343195805	/nfs/dbraw/zinc/19/58/05/343195805.db2.gz	IJEHFJSFIGUANI-UHFFFAOYSA-N	0	0	152.153	0.543	10	30		ACEERN
C=C[C@@H](O)C[C@H](O)C=C	39074017	343196308	/nfs/dbraw/zinc/19/63/08/343196308.db2.gz	PEPISENPCDEXJK-RNFRBKRXSA-N	0	0	128.171	0.470	10	30		ACEERN
C=C[C@H](O)C#CBr	39074283	343196315	/nfs/dbraw/zinc/19/63/15/343196315.db2.gz	CXXRJCHYCINVKJ-YFKPBYRVSA-N	0	0	160.998	0.889	10	30		ACEERN
C[C@H]1CC(=O)C=CN1C	39073806	343196341	/nfs/dbraw/zinc/19/63/41/343196341.db2.gz	PHKPAXIFUVBUTI-LURJTMIESA-N	0	0	125.171	0.793	10	30		ACEERN
CCn1ccc(C#N)c1N	39078145	343196483	/nfs/dbraw/zinc/19/64/83/343196483.db2.gz	NEYSTZRNRFKHBA-UHFFFAOYSA-N	0	0	135.170	0.962	10	30		ACEERN
C#C[C@](C)(O)CC#N	39204136	343206090	/nfs/dbraw/zinc/20/60/90/343206090.db2.gz	CYYHMTAZQPFFDY-LURJTMIESA-N	0	0	109.128	0.284	10	30		ACEERN
C#C[C@@](C)(O)CC#N	39204137	343206169	/nfs/dbraw/zinc/20/61/69/343206169.db2.gz	CYYHMTAZQPFFDY-ZCFIWIBFSA-N	0	0	109.128	0.284	10	30		ACEERN
CC#C[C@@H](O)/C=C/C	39210081	343206432	/nfs/dbraw/zinc/20/64/32/343206432.db2.gz	AXLBTQPMXHYAST-MZTFZBDOSA-N	0	0	110.156	0.947	10	30		ACEERN
CC#C[C@H](O)/C=C/C	39210082	343206444	/nfs/dbraw/zinc/20/64/44/343206444.db2.gz	AXLBTQPMXHYAST-OHCKJTPYSA-N	0	0	110.156	0.947	10	30		ACEERN
O=C1C=CC[C@@H](CO)C1	39387155	343211672	/nfs/dbraw/zinc/21/16/72/343211672.db2.gz	NUVFIYDLAPHMDI-ZCFIWIBFSA-N	0	0	126.155	0.514	10	30		ACEERN
COC(=O)/C=C/CS	39603347	343213209	/nfs/dbraw/zinc/21/32/09/343213209.db2.gz	VKNZCIXZRFUVMM-NSCUHMNNSA-N	0	0	132.184	0.645	10	30		ACEERN
CC[C@@H](C#N)NC(=O)NC(C)C	40361092	343217205	/nfs/dbraw/zinc/21/72/05/343217205.db2.gz	XBXXXWPSOSWSMU-ZETCQYMHSA-N	0	0	169.228	0.996	10	30		ACEERN
N#CC1(NC(N)=O)CCCC1	40361425	343217206	/nfs/dbraw/zinc/21/72/06/343217206.db2.gz	ORFDHZAMLZQIPY-UHFFFAOYSA-N	0	0	153.185	0.491	10	30		ACEERN
CCNC(=O)N[C@H](C#N)CC	40361133	343217208	/nfs/dbraw/zinc/21/72/08/343217208.db2.gz	KMMYNEODPNZVQW-LURJTMIESA-N	0	0	155.201	0.608	10	30		ACEERN
CCNC(=O)N[C@](C)(C#N)CC	40362010	343217210	/nfs/dbraw/zinc/21/72/10/343217210.db2.gz	JSKVAMKSUDDXTL-QMMMGPOBSA-N	0	0	169.228	0.998	10	30		ACEERN
CC[C@](C)(C#N)NC(N)=O	40361955	343217220	/nfs/dbraw/zinc/21/72/20/343217220.db2.gz	QDKVHCKRIYULFK-ZCFIWIBFSA-N	0	0	141.174	0.347	10	30		ACEERN
CC(C)S(=O)(=O)N[C@H](C)C#N	40362645	343217341	/nfs/dbraw/zinc/21/73/41/343217341.db2.gz	RLGGURVTXHZVSV-ZCFIWIBFSA-N	0	0	176.241	0.226	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)CCC1=O	40366045	343217350	/nfs/dbraw/zinc/21/73/50/343217350.db2.gz	AZSUIULVNHDQOA-SECBINFHSA-N	0	0	180.207	0.828	10	30		ACEERN
CC[C@@](C)(C#N)N1C(=O)C=CC1=O	40366052	343217379	/nfs/dbraw/zinc/21/73/79/343217379.db2.gz	YNPAOCFBSDRGOE-VIFPVBQESA-N	0	0	178.191	0.604	10	30		ACEERN
N#CCOC(=O)c1ccc(N)cc1	41041683	343225771	/nfs/dbraw/zinc/22/57/71/343225771.db2.gz	XNXYERHQAVZMMP-UHFFFAOYSA-N	0	0	176.175	0.949	10	30		ACEERN
Cc1cc(C(=O)NCC#N)ccc1N	40859995	343223548	/nfs/dbraw/zinc/22/35/48/343223548.db2.gz	HSMZRIJOWVXBKD-UHFFFAOYSA-N	0	0	189.218	0.831	10	30		ACEERN
CN(CCC#N)c1ccncn1	40862809	343223650	/nfs/dbraw/zinc/22/36/50/343223650.db2.gz	MOBNQADHNOFCSK-UHFFFAOYSA-N	0	0	162.196	0.826	10	30		ACEERN
C[C@H](O)CNc1ccc(N)cc1C#N	41020831	343225241	/nfs/dbraw/zinc/22/52/41/343225241.db2.gz	VHYLBRYTQDUQFM-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
Cc1ncsc1C(N)=NN	42038487	343236960	/nfs/dbraw/zinc/23/69/60/343236960.db2.gz	RMNXJQKWZMLVHZ-UHFFFAOYSA-N	0	0	156.214	0.031	10	30		ACEERN
CCN(CC#N)[C@H](C)COC	42252363	343239164	/nfs/dbraw/zinc/23/91/64/343239164.db2.gz	BPBJUVSAGPHEIQ-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
C[C@H](C#N)CN(C)CC#N	42324414	343239949	/nfs/dbraw/zinc/23/99/49/343239949.db2.gz	ICHQOXQVSMKMIU-SSDOTTSWSA-N	0	0	137.186	0.601	10	30		ACEERN
CC[C@@](C)(C#N)NC(C)=O	42352935	343240696	/nfs/dbraw/zinc/24/06/96/343240696.db2.gz	BZLHCJYGSOJMJX-ZETCQYMHSA-N	0	0	140.186	0.815	10	30		ACEERN
C[C@H](C#N)CN(C)C(N)=S	42459315	343243449	/nfs/dbraw/zinc/24/34/49/343243449.db2.gz	RKLGPRXMJMNHQH-RXMQYKEDSA-N	0	0	157.242	0.321	10	30		ACEERN
Cc1nccn1[C@H](C)/C(N)=N/O	43516406	343253831	/nfs/dbraw/zinc/25/38/31/343253831.db2.gz	HZAZWYHJRSUIHU-RXMQYKEDSA-N	0	0	168.200	0.499	10	30		ACEERN
C[C@H](C#N)OC[C@@H]1CCOC1	43522763	343254236	/nfs/dbraw/zinc/25/42/36/343254236.db2.gz	LDAQRJAZEIUXRN-HTQZYQBOSA-N	0	0	155.197	0.952	10	30		ACEERN
CNC(=O)[C@H]1CCCCN1[C@@H](C)C#N	43522244	343254580	/nfs/dbraw/zinc/25/45/80/343254580.db2.gz	LFHQNFSEEVDKMR-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](C#N)N1CCC(=O)CC1	43542451	343255037	/nfs/dbraw/zinc/25/50/37/343255037.db2.gz	OBXHPEPJROUUAV-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
CNC(=O)C(C)(C)C#N	44318185	343263622	/nfs/dbraw/zinc/26/36/22/343263622.db2.gz	ACGXHECWYWXCIN-UHFFFAOYSA-N	0	0	126.159	0.282	10	30		ACEERN
C[C@H](C#N)N(C)CCC#N	44427391	343265347	/nfs/dbraw/zinc/26/53/47/343265347.db2.gz	BUZUVWDILFEJIO-SSDOTTSWSA-N	0	0	137.186	0.744	10	30		ACEERN
N#CCS(=O)(=O)NC1CCCC1	44509336	343267273	/nfs/dbraw/zinc/26/72/73/343267273.db2.gz	YQQDKIDBPYEQAT-UHFFFAOYSA-N	0	0	188.252	0.372	10	30		ACEERN
N#CCC(=O)NCC[C@H]1CCCO1	44510722	343267288	/nfs/dbraw/zinc/26/72/88/343267288.db2.gz	SCQJCPXKQQUGDZ-MRVPVSSYSA-N	0	0	182.223	0.585	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cnn(C)c1	44411094	343264947	/nfs/dbraw/zinc/26/49/47/343264947.db2.gz	MIPMUTDLMOTYGV-SSDOTTSWSA-N	0	0	192.222	0.404	10	30		ACEERN
Cc1cc(C(=O)N(C)[C@@H](C)C#N)on1	44411067	343265010	/nfs/dbraw/zinc/26/50/10/343265010.db2.gz	GSGUVGWNUMGZSM-ZETCQYMHSA-N	0	0	193.206	0.967	10	30		ACEERN
CCCC(=O)N(C)CC#N	45049122	343270965	/nfs/dbraw/zinc/27/09/65/343270965.db2.gz	CPWKVGXAMUOBKH-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
CCC(=O)N(C)CC#N	45049108	343270968	/nfs/dbraw/zinc/27/09/68/343270968.db2.gz	XEWHLNAMPMLGDT-UHFFFAOYSA-N	0	0	126.159	0.378	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@H]1CCCO1	49811623	343277312	/nfs/dbraw/zinc/27/73/12/343277312.db2.gz	XHYGIDZDKVQIAP-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)[C@H]1CCCN1[C@H](C)C#N	50048520	343277660	/nfs/dbraw/zinc/27/76/60/343277660.db2.gz	XIYKHVHAVUPXTB-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
CC1=CC(=O)N([C@@H](C)CC#N)C1=O	50391754	343282479	/nfs/dbraw/zinc/28/24/79/343282479.db2.gz	DYOBQFGDRMWERZ-ZETCQYMHSA-N	0	0	178.191	0.604	10	30		ACEERN
C[C@H](CC#N)N1C(=O)C=CC1=O	50391700	343282483	/nfs/dbraw/zinc/28/24/83/343282483.db2.gz	GXMROLBQYAVBPE-ZCFIWIBFSA-N	0	0	164.164	0.214	10	30		ACEERN
CC[C@@H](CC#N)N[C@H]1CCCNC1=O	50396074	343282484	/nfs/dbraw/zinc/28/24/84/343282484.db2.gz	PUWSVYXDOXSJGI-IUCAKERBSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@H](OC1CCC1)/C(N)=N/O	50520628	343283573	/nfs/dbraw/zinc/28/35/73/343283573.db2.gz	ALCXICORHWZUGU-YFKPBYRVSA-N	0	0	158.201	0.690	10	30		ACEERN
C[C@@H](CC#N)n1cnnc1	51332735	343289557	/nfs/dbraw/zinc/28/95/57/343289557.db2.gz	NSYLTZFPSCCTDB-LURJTMIESA-N	0	0	136.158	0.753	10	30		ACEERN
CC(C)(C#N)n1cnnc1	51332714	343289560	/nfs/dbraw/zinc/28/95/60/343289560.db2.gz	XFZJFKZMRHGCLH-UHFFFAOYSA-N	0	0	136.158	0.537	10	30		ACEERN
C[C@@H](C#N)n1cnnc1	51332715	343289562	/nfs/dbraw/zinc/28/95/62/343289562.db2.gz	QQCYGGYSULYUPC-YFKPBYRVSA-N	0	0	122.131	0.363	10	30		ACEERN
Cc1nnc(SC[C@H]2CO2)o1	51038203	343287903	/nfs/dbraw/zinc/28/79/03/343287903.db2.gz	PJFCWBYPYIHLAO-RXMQYKEDSA-N	0	0	172.209	0.869	10	30		ACEERN
N#CCn1ccnc1C=O	51003468	343287924	/nfs/dbraw/zinc/28/79/24/343287924.db2.gz	UIIBVTBJMQSSRF-UHFFFAOYSA-N	0	0	135.126	0.219	10	30		ACEERN
C=C(C)Cn1ccnc1CO	51003928	343287952	/nfs/dbraw/zinc/28/79/52/343287952.db2.gz	BNPSSHLPFIXWCH-UHFFFAOYSA-N	0	0	152.197	0.952	10	30		ACEERN
Cc1nnc(SC[C@@](C)(N)C#N)o1	51038718	343288303	/nfs/dbraw/zinc/28/83/03/343288303.db2.gz	LWDMLMCMTRHFBU-ZETCQYMHSA-N	0	0	198.251	0.711	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H](CCO)C1	51916284	343295782	/nfs/dbraw/zinc/29/57/82/343295782.db2.gz	ODSPMXRQBXFVLV-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
Cc1ncn(C[C@H](N)C#N)c1C	51928043	343296551	/nfs/dbraw/zinc/29/65/51/343296551.db2.gz	SHJSQCDLLUOLTI-MRVPVSSYSA-N	0	0	164.212	0.351	10	30		ACEERN
Cc1ncn(CC=O)c1C	51927395	343296614	/nfs/dbraw/zinc/29/66/14/343296614.db2.gz	WDNNREOOJUUIKC-UHFFFAOYSA-N	0	0	138.170	0.699	10	30		ACEERN
C#CCN[C@H](C#N)c1cccnc1	51962933	343297170	/nfs/dbraw/zinc/29/71/70/343297170.db2.gz	WQBYXBWYULKFGV-SNVBAGLBSA-N	0	0	171.203	0.869	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCCC[C@@H]1O	52015264	343297468	/nfs/dbraw/zinc/29/74/68/343297468.db2.gz	KGXUJAZLKBKXON-HLTSFMKQSA-N	0	0	168.240	0.792	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCCC[C@@H]1O	52015271	343297701	/nfs/dbraw/zinc/29/77/01/343297701.db2.gz	KGXUJAZLKBKXON-VGMNWLOBSA-N	0	0	168.240	0.792	10	30		ACEERN
CN(C)[C@@H](C#N)C1CCOCC1	52179616	343301702	/nfs/dbraw/zinc/30/17/02/343301702.db2.gz	QVEVNKVZLWRXBD-VIFPVBQESA-N	0	0	168.240	0.867	10	30		ACEERN
C=CCC(=O)CS(C)(=O)=O	52788611	343307126	/nfs/dbraw/zinc/30/71/26/343307126.db2.gz	LTDUGBXGZZDCDG-UHFFFAOYSA-N	0	0	162.210	0.176	10	30		ACEERN
N/C(=N\O)Nc1ccccc1F	52833241	343309218	/nfs/dbraw/zinc/30/92/18/343309218.db2.gz	ZWCCWYMSNJVVHQ-UHFFFAOYSA-N	0	0	169.159	0.942	10	30		ACEERN
N/C(=N\O)Nc1cccc(F)c1	52833228	343309291	/nfs/dbraw/zinc/30/92/91/343309291.db2.gz	STWZZXYKMXSEQB-UHFFFAOYSA-N	0	0	169.159	0.942	10	30		ACEERN
C[C@@H](N/C(N)=N/O)c1cccnc1	52833701	343309549	/nfs/dbraw/zinc/30/95/49/343309549.db2.gz	IMBCPFBFWQBGHG-ZCFIWIBFSA-N	0	0	180.211	0.436	10	30		ACEERN
CCn1cc(N/C(N)=N/O)cn1	52833746	343309744	/nfs/dbraw/zinc/30/97/44/343309744.db2.gz	JZXKUZTWISYQDJ-UHFFFAOYSA-N	0	0	169.188	0.019	10	30		ACEERN
C#CC(=O)NC1(CO)CCC(C)CC1	53103262	343312911	/nfs/dbraw/zinc/31/29/11/343312911.db2.gz	WIEHFAQTDZPBRJ-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
COC[C@@](C)(C#N)N1CCOCC1	53199844	343313261	/nfs/dbraw/zinc/31/32/61/343313261.db2.gz	IRWXXUMOEPSHNW-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
CCN(CC#N)C(=O)CCOC	53731285	343315508	/nfs/dbraw/zinc/31/55/08/343315508.db2.gz	GEMAEXHNMPGDSW-UHFFFAOYSA-N	0	0	170.212	0.395	10	30		ACEERN
C#CC(=O)N[C@@]1(CO)CCC[C@@H](C)C1	53105761	343312876	/nfs/dbraw/zinc/31/28/76/343312876.db2.gz	GACSHZDRPSRUJV-KOLCDFICSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)N[C@@]1(CO)CCC[C@H](C)C1	53105764	343312877	/nfs/dbraw/zinc/31/28/77/343312877.db2.gz	GACSHZDRPSRUJV-ONGXEEELSA-N	0	0	195.262	0.677	10	30		ACEERN
O=C[C@H]1CCCN(Cc2ncon2)C1	54219266	343320327	/nfs/dbraw/zinc/32/03/27/343320327.db2.gz	UOTDHILIDSEBHW-QMMMGPOBSA-N	0	0	195.222	0.481	10	30		ACEERN
O=C[C@H]1CCCCN1Cc1ncno1	54238638	343320431	/nfs/dbraw/zinc/32/04/31/343320431.db2.gz	NRAAABAHHXAUJX-MRVPVSSYSA-N	0	0	195.222	0.623	10	30		ACEERN
CNC(=O)[C@H](C)N1CCCC[C@@H]1C=O	54238108	343320563	/nfs/dbraw/zinc/32/05/63/343320563.db2.gz	WMFIPDDGIIINJS-DTWKUNHWSA-N	0	0	198.266	0.174	10	30		ACEERN
C[C@@H](C#N)N1CCC(C=O)CC1	54239013	343320652	/nfs/dbraw/zinc/32/06/52/343320652.db2.gz	KQIVSTIPPILHND-QMMMGPOBSA-N	0	0	166.224	0.809	10	30		ACEERN
O=C[C@@H]1CCCCN1Cc1ncno1	54238639	343320653	/nfs/dbraw/zinc/32/06/53/343320653.db2.gz	NRAAABAHHXAUJX-QMMMGPOBSA-N	0	0	195.222	0.623	10	30		ACEERN
O=C[C@@H]1CCCN(Cc2ncno2)C1	54237191	343320654	/nfs/dbraw/zinc/32/06/54/343320654.db2.gz	LRVUMLRRGHACNX-MRVPVSSYSA-N	0	0	195.222	0.481	10	30		ACEERN
N#CCCCN1C(=O)C=CC1=O	54138677	343318312	/nfs/dbraw/zinc/31/83/12/343318312.db2.gz	VDSBXADFEMEOMX-UHFFFAOYSA-N	0	0	164.164	0.215	10	30		ACEERN
CCOCC(=O)NCCCC#N	54137900	343318461	/nfs/dbraw/zinc/31/84/61/343318461.db2.gz	FKOCGKDVWKDXJV-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
Cc1oncc1C(=O)NC[C@H](C)C#N	54157110	343318587	/nfs/dbraw/zinc/31/85/87/343318587.db2.gz	RAGURHPYLFWQEY-ZCFIWIBFSA-N	0	0	193.206	0.873	10	30		ACEERN
C[C@H](C#N)CN1C(=O)[C@H]2C[C@H]2C1=O	54157973	343318619	/nfs/dbraw/zinc/31/86/19/343318619.db2.gz	UPKAIIQKIJDYRS-QYNIQEEDSA-N	0	0	178.191	0.151	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)[C@H]2C[C@H]2C1=O	54157974	343318624	/nfs/dbraw/zinc/31/86/24/343318624.db2.gz	UPKAIIQKIJDYRS-LYFYHCNISA-N	0	0	178.191	0.151	10	30		ACEERN
C#CCNC(=O)CC=C	54401377	343323159	/nfs/dbraw/zinc/32/31/59/343323159.db2.gz	DDNKTSVOBQRBFP-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
COC(=O)[C@H](C)N[C@@H]1CCC[C@@H]1C#N	54826740	343330280	/nfs/dbraw/zinc/33/02/80/343330280.db2.gz	NAIUFHKJCVFQIA-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CN(C)C(=O)CN[C@H]1CCC[C@H]1C#N	54824904	343329889	/nfs/dbraw/zinc/32/98/89/343329889.db2.gz	YDPCZPVPWSYCPW-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H](N[C@@H]1CCC[C@@H]1C#N)C(N)=O	54825209	343329917	/nfs/dbraw/zinc/32/99/17/343329917.db2.gz	HIPLFLRLIWAMNR-XLPZGREQSA-N	0	0	181.239	0.142	10	30		ACEERN
C[C@H](N[C@H]1CCCC[C@@H]1C#N)C(N)=O	54825215	343329923	/nfs/dbraw/zinc/32/99/23/343329923.db2.gz	GTRXBSSOQNKEFL-YIZRAAEISA-N	0	0	195.266	0.532	10	30		ACEERN
C[C@@H](C#N)Sc1n[nH]c(=O)n1C	57439940	343337204	/nfs/dbraw/zinc/33/72/04/343337204.db2.gz	WLQIJJQGLGRIPM-BYPYZUCNSA-N	0	0	184.224	0.113	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1C(=O)CCC1=O	57435084	343337212	/nfs/dbraw/zinc/33/72/12/343337212.db2.gz	UTZMKBYPECCQMY-YUMQZZPRSA-N	0	0	192.218	0.828	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)[C@H]1COCCO1	55302161	343335740	/nfs/dbraw/zinc/33/57/40/343335740.db2.gz	UQYIZAFXDYHXGF-RKDXNWHRSA-N	0	0	197.234	0.767	10	30		ACEERN
CSCc1ncc(C#N)c(N)n1	58039065	343338940	/nfs/dbraw/zinc/33/89/40/343338940.db2.gz	WDAADNQZGKXUJL-UHFFFAOYSA-N	0	0	180.236	0.793	10	30		ACEERN
N#CCSc1n[nH]c(=O)n1C1CC1	58340864	343339445	/nfs/dbraw/zinc/33/94/45/343339445.db2.gz	MKSAAQXSVAULKE-UHFFFAOYSA-N	0	0	196.235	0.522	10	30		ACEERN
N#CCSCC(=O)Nc1nc[nH]n1	58386952	343339475	/nfs/dbraw/zinc/33/94/75/343339475.db2.gz	SOZYOCIWSKYVHB-UHFFFAOYSA-N	0	0	197.223	0.649	10	30		ACEERN
CC(C)(C#N)NC(=O)c1ccn[nH]1	58003478	343338629	/nfs/dbraw/zinc/33/86/29/343338629.db2.gz	WAPJDNDFLOYSTG-UHFFFAOYSA-N	0	0	178.195	0.442	10	30		ACEERN
COCCc1ncc(C#N)c(N)n1	58038558	343338921	/nfs/dbraw/zinc/33/89/21/343338921.db2.gz	BAKMRHAFAZKHLZ-UHFFFAOYSA-N	0	0	178.195	0.119	10	30		ACEERN
CN(C)C[C@@H](C#N)N(C)C	59566094	343345783	/nfs/dbraw/zinc/34/57/83/343345783.db2.gz	GNYXICWTTHKPNU-SSDOTTSWSA-N	0	0	141.218	0.002	10	30		ACEERN
CN(C)C[C@H](C#N)N(C)C	59566096	343345786	/nfs/dbraw/zinc/34/57/86/343345786.db2.gz	GNYXICWTTHKPNU-ZETCQYMHSA-N	0	0	141.218	0.002	10	30		ACEERN
C=C(C)C[C@@H](NC(C)=O)C(=O)OC	59585254	343346176	/nfs/dbraw/zinc/34/61/76/343346176.db2.gz	KSJQWIRHYHVXPN-MRVPVSSYSA-N	0	0	185.223	0.630	10	30		ACEERN
CSc1ccnc(/C(N)=N/O)c1	61814440	343363911	/nfs/dbraw/zinc/36/39/11/343363911.db2.gz	UJNMCUKVESLJRU-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
CC(C)Oc1ccnc(/C(N)=N/O)c1	61813946	343363920	/nfs/dbraw/zinc/36/39/20/343363920.db2.gz	KKKIRMSKSIJSIZ-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
C=CS(=O)(=O)c1ccnc(C#N)c1	61812439	343363948	/nfs/dbraw/zinc/36/39/48/343363948.db2.gz	GLYWURUKSGXZMO-UHFFFAOYSA-N	0	0	194.215	0.870	10	30		ACEERN
N#Cc1ncn([C@@H]2CCCC[C@H]2O)n1	61842436	343364884	/nfs/dbraw/zinc/36/48/84/343364884.db2.gz	DADSAXLKQKXCOY-HTQZYQBOSA-N	0	0	192.222	0.626	10	30		ACEERN
Cc1ccnc(-n2cnc(C#N)n2)c1	61843126	343365396	/nfs/dbraw/zinc/36/53/96/343365396.db2.gz	KREHXZSTGQGQBK-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
COCCC(=O)N[C@@H]1CCC[C@@H]1C#N	61888475	343366158	/nfs/dbraw/zinc/36/61/58/343366158.db2.gz	JUHCUHDHPNDMOH-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOCC(=O)N[C@H]1CCC[C@@H]1C#N	61888768	343366173	/nfs/dbraw/zinc/36/61/73/343366173.db2.gz	SMQNWAMOQZLKOC-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1C(=O)C=CC1=O	61889983	343366656	/nfs/dbraw/zinc/36/66/56/343366656.db2.gz	DKXLWMZBDIUJBQ-JGVFFNPUSA-N	0	0	190.202	0.604	10	30		ACEERN
Cc1ccn(C[C@H]2CO2)c(=O)c1	61909232	343367377	/nfs/dbraw/zinc/36/73/77/343367377.db2.gz	RIIOTLBTPUOFLN-QMMMGPOBSA-N	0	0	165.192	0.556	10	30		ACEERN
COCCNc1nc(C)cc(C#N)n1	62022745	343369434	/nfs/dbraw/zinc/36/94/34/343369434.db2.gz	UZSVLRQQYYPHLX-UHFFFAOYSA-N	0	0	192.222	0.715	10	30		ACEERN
C[C@H](C#N)N1CCn2ccnc2C1	62251860	343373428	/nfs/dbraw/zinc/37/34/28/343373428.db2.gz	GZNPZOUPZQXWNE-MRVPVSSYSA-N	0	0	176.223	0.611	10	30		ACEERN
Cc1nccn1CC[C@@H](N)C#N	62440035	343373748	/nfs/dbraw/zinc/37/37/48/343373748.db2.gz	UKDIBNLSWBSWQS-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
C[C@H]1CN(CC[C@H](N)C#N)C[C@@H](C)O1	62368880	343373832	/nfs/dbraw/zinc/37/38/32/343373832.db2.gz	UGTSXNPCXWPHCZ-AEJSXWLSSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@@H](C#N)CN1CC[C@H](O)C1	61708249	343362060	/nfs/dbraw/zinc/36/20/60/343362060.db2.gz	ZVAMCEANMVKMSC-YUMQZZPRSA-N	0	0	154.213	0.213	10	30		ACEERN
C#CC[N@H+]1CCC[C@](C)(C(=O)[O-])C1	62876476	343384083	/nfs/dbraw/zinc/38/40/83/343384083.db2.gz	OWPHYSJAEGEXLH-JTQLQIEISA-N	0	0	181.235	0.806	10	30		ACEERN
Cc1cc(C)n(CCC=O)c(=O)n1	62542259	343374864	/nfs/dbraw/zinc/37/48/64/343374864.db2.gz	SZRGOJXTQDWQMY-UHFFFAOYSA-N	0	0	180.207	0.449	10	30		ACEERN
CC1(C)COCCN1CCC=O	62539273	343374918	/nfs/dbraw/zinc/37/49/18/343374918.db2.gz	GCQZENCTXQNECR-UHFFFAOYSA-N	0	0	171.240	0.686	10	30		ACEERN
CC(C)(C)NC(=NN)c1cc[nH]n1	62779967	343379637	/nfs/dbraw/zinc/37/96/37/343379637.db2.gz	MHZOWPXUTLEQAP-UHFFFAOYSA-N	0	0	181.243	0.418	10	30		ACEERN
C[C@H]1CC(=O)N(CC#N)C1	62816694	343381966	/nfs/dbraw/zinc/38/19/66/343381966.db2.gz	ACZZPXWVJMKRLE-LURJTMIESA-N	0	0	138.170	0.378	10	30		ACEERN
N#CCNC(=O)c1ccc(N)c(F)c1	63010975	343396757	/nfs/dbraw/zinc/39/67/57/343396757.db2.gz	XMSYJLGBJXKFSE-UHFFFAOYSA-N	0	0	193.181	0.661	10	30		ACEERN
Cc1cnc(=O)n(CCC#N)c1	63049952	343398656	/nfs/dbraw/zinc/39/86/56/343398656.db2.gz	PVVHCQIOEXDHHG-UHFFFAOYSA-N	0	0	163.180	0.465	10	30		ACEERN
N#C[C@@H](CO)c1ncnc2c1CCC2	63064332	343399109	/nfs/dbraw/zinc/39/91/09/343399109.db2.gz	KXMDGSXBESKQET-ZETCQYMHSA-N	0	0	189.218	0.565	10	30		ACEERN
O=C(Cn1cccn1)Nc1nc[nH]n1	63244277	343406699	/nfs/dbraw/zinc/40/66/99/343406699.db2.gz	QHOHXSCZOIDMDZ-UHFFFAOYSA-N	0	0	192.182	0.289	10	30		ACEERN
Cn1ccnc1[C@@H](C#N)CO	63064322	343399138	/nfs/dbraw/zinc/39/91/38/343399138.db2.gz	PGAZVMIAVFQPNI-LURJTMIESA-N	0	0	151.169	0.020	10	30		ACEERN
N#C[C@H](CO)c1ccncn1	63064361	343399145	/nfs/dbraw/zinc/39/91/45/343399145.db2.gz	SCSQLAJCANROGF-ZCFIWIBFSA-N	0	0	149.153	0.076	10	30		ACEERN
Cn1ccnc1CC=O	69030033	343422862	/nfs/dbraw/zinc/42/28/62/343422862.db2.gz	ZKRNAYCDUUVDFG-UHFFFAOYSA-N	0	0	124.143	0.162	10	30		ACEERN
CSCCC(=O)N(C)CC#N	69606135	343425761	/nfs/dbraw/zinc/42/57/61/343425761.db2.gz	UEAFGWOOITWZRM-UHFFFAOYSA-N	0	0	172.253	0.721	10	30		ACEERN
CC[C@@H](C#N)NC(=O)CSC	69606164	343425762	/nfs/dbraw/zinc/42/57/62/343425762.db2.gz	RPTHEBGTMGBKIJ-LURJTMIESA-N	0	0	172.253	0.768	10	30		ACEERN
N#C[C@](N)(CN1CCCC1)C1CC1	68898230	343413719	/nfs/dbraw/zinc/41/37/19/343413719.db2.gz	NOLGNKKEIDYTDZ-JTQLQIEISA-N	0	0	179.267	0.713	10	30		ACEERN
N#C[C@H]1CCCS(=O)(=O)C1	68939443	343415712	/nfs/dbraw/zinc/41/57/12/343415712.db2.gz	BHKPTSCODNIXKJ-ZCFIWIBFSA-N	0	0	159.210	0.335	10	30		ACEERN
N#C[C@]1(Cl)CCCS(=O)(=O)C1	68941004	343415762	/nfs/dbraw/zinc/41/57/62/343415762.db2.gz	XZNSRSRVLXMKAL-ZCFIWIBFSA-N	0	0	193.655	0.696	10	30		ACEERN
C#CC(C)(C)NCC#N	69680951	343433395	/nfs/dbraw/zinc/43/33/95/343433395.db2.gz	UIJZIRLFKCOPHP-UHFFFAOYSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CC(C)(C)[NH2+]CC(=O)[O-]	69680982	343433396	/nfs/dbraw/zinc/43/33/96/343433396.db2.gz	PABHLCUHQGIIMG-UHFFFAOYSA-N	0	0	141.170	0.072	10	30		ACEERN
C#CCCNC(=O)c1cc(N)cn1C	69767414	343440605	/nfs/dbraw/zinc/44/06/05/343440605.db2.gz	WXFPORKIERWFEH-UHFFFAOYSA-N	0	0	191.234	0.360	10	30		ACEERN
COCCN(CCC#N)[C@@H]1CCOC1	69622609	343427205	/nfs/dbraw/zinc/42/72/05/343427205.db2.gz	AIIQCYNYJRGTFF-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
CO[C@@H]1CCC[C@@H](/C(N)=N/O)C1	69848385	343447464	/nfs/dbraw/zinc/44/74/64/343447464.db2.gz	URXBNLCECOIITH-RNFRBKRXSA-N	0	0	172.228	0.938	10	30		ACEERN
O=C1C=CO[C@H]([C@@H]2CCOC2)C1	69850352	343447999	/nfs/dbraw/zinc/44/79/99/343447999.db2.gz	QZZUEWILYUDMTR-APPZFPTMSA-N	0	0	168.192	0.895	10	30		ACEERN
O=C1C=CO[C@@H]([C@H]2CCOC2)C1	69850356	343448000	/nfs/dbraw/zinc/44/80/00/343448000.db2.gz	QZZUEWILYUDMTR-IONNQARKSA-N	0	0	168.192	0.895	10	30		ACEERN
Cn1cc([C@H]2CC(=O)C=CO2)cn1	69850337	343448001	/nfs/dbraw/zinc/44/80/01/343448001.db2.gz	FOKOIOFUGDIPBT-SECBINFHSA-N	0	0	178.191	0.964	10	30		ACEERN
O=C1C=CO[C@@H]([C@@H]2CCOC2)C1	69850354	343448019	/nfs/dbraw/zinc/44/80/19/343448019.db2.gz	QZZUEWILYUDMTR-VXNVDRBHSA-N	0	0	168.192	0.895	10	30		ACEERN
O=C1C=CO[C@H]([C@H]2CCOC2)C1	69850353	343448020	/nfs/dbraw/zinc/44/80/20/343448020.db2.gz	QZZUEWILYUDMTR-CBAPKCEASA-N	0	0	168.192	0.895	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCCOC1	69791896	343441235	/nfs/dbraw/zinc/44/12/35/343441235.db2.gz	MGIYJHMDLBJQQD-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCCNC(=O)c1c(N)n[nH]c1C	69791701	343441237	/nfs/dbraw/zinc/44/12/37/343441237.db2.gz	AOPWPVMGEAJMPK-UHFFFAOYSA-N	0	0	192.222	0.053	10	30		ACEERN
C#CCCNC(=O)c1ccon1	69791871	343441238	/nfs/dbraw/zinc/44/12/38/343441238.db2.gz	QYIRKCNPXZYZJM-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@@H]1C	69791823	343441242	/nfs/dbraw/zinc/44/12/42/343441242.db2.gz	XRNANASQGKXELM-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)C#N	69791386	343441251	/nfs/dbraw/zinc/44/12/51/343441251.db2.gz	MCWVTAPIQAZORT-ZETCQYMHSA-N	0	0	150.181	0.286	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCCCO1	69791783	343441295	/nfs/dbraw/zinc/44/12/95/343441295.db2.gz	UZLQVUAJIRPGAS-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCCCO1	69791782	343441309	/nfs/dbraw/zinc/44/13/09/343441309.db2.gz	UZLQVUAJIRPGAS-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCCNC(=O)c1cnn(C)c1	69791865	343441362	/nfs/dbraw/zinc/44/13/62/343441362.db2.gz	YFHZLMFOWAIOSV-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
Cn1cc([C@@H]2CC(=O)C=CO2)cn1	69850336	343448056	/nfs/dbraw/zinc/44/80/56/343448056.db2.gz	FOKOIOFUGDIPBT-VIFPVBQESA-N	0	0	178.191	0.964	10	30		ACEERN
O=C1C=CO[C@@]2(CCOC2)C1	69852251	343449159	/nfs/dbraw/zinc/44/91/59/343449159.db2.gz	VRTSHAGLIWVKTR-QMMMGPOBSA-N	0	0	154.165	0.649	10	30		ACEERN
COC[C@@]1(C)CC(=O)C=CO1	69852331	343449163	/nfs/dbraw/zinc/44/91/63/343449163.db2.gz	GBCDUDPANJYHKP-MRVPVSSYSA-N	0	0	156.181	0.895	10	30		ACEERN
COC[C@]1(C)CC(=O)C=CO1	69852333	343449182	/nfs/dbraw/zinc/44/91/82/343449182.db2.gz	GBCDUDPANJYHKP-QMMMGPOBSA-N	0	0	156.181	0.895	10	30		ACEERN
C[C@@H]1C[C@@]2(CCO1)CO2	69900814	343454763	/nfs/dbraw/zinc/45/47/63/343454763.db2.gz	JYRSMJSEYCVYTG-RQJHMYQMSA-N	0	0	128.171	0.954	10	30		ACEERN
CN[C@@]1(C#N)CCCOC1	70015471	343466605	/nfs/dbraw/zinc/46/66/05/343466605.db2.gz	VLVQGJOMZXMMBP-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
N#Cc1cccc(C(=O)NC(N)=O)c1	70044727	343468414	/nfs/dbraw/zinc/46/84/14/343468414.db2.gz	LFISTUNCYDVMKV-UHFFFAOYSA-N	0	0	189.174	0.367	10	30		ACEERN
N#Cc1ccc(C(=O)NC(N)=O)cc1	70045111	343468852	/nfs/dbraw/zinc/46/88/52/343468852.db2.gz	VDJORWKGSBGHBD-UHFFFAOYSA-N	0	0	189.174	0.367	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@H]2CCCOC2)C1	70051728	343470664	/nfs/dbraw/zinc/47/06/64/343470664.db2.gz	HBERTVULYPSPTI-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@H]1CC(=O)N(C[C@@H]2CCOC2)C1	70051672	343470670	/nfs/dbraw/zinc/47/06/70/343470670.db2.gz	ACQBISZQIFYZFK-DTWKUNHWSA-N	0	0	194.234	0.395	10	30		ACEERN
N#C[C@H]1CC(=O)N(C[C@H]2CCOC2)C1	70051676	343470689	/nfs/dbraw/zinc/47/06/89/343470689.db2.gz	ACQBISZQIFYZFK-RKDXNWHRSA-N	0	0	194.234	0.395	10	30		ACEERN
Cn1cc(N2C[C@H](C#N)CC2=O)cn1	70051606	343470693	/nfs/dbraw/zinc/47/06/93/343470693.db2.gz	POHRZIYNFLKCAN-ZETCQYMHSA-N	0	0	190.206	0.297	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@H]2CCCOC2)C1	70051716	343470697	/nfs/dbraw/zinc/47/06/97/343470697.db2.gz	HBERTVULYPSPTI-IUCAKERBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@@H]2CCCOC2)C1	70051730	343470700	/nfs/dbraw/zinc/47/07/00/343470700.db2.gz	HBERTVULYPSPTI-RKDXNWHRSA-N	0	0	194.234	0.537	10	30		ACEERN
CONCCC#N	70267738	343485500	/nfs/dbraw/zinc/48/55/00/343485500.db2.gz	UHLXXJFIEMSUCP-UHFFFAOYSA-N	0	0	100.121	0.051	10	30		ACEERN
CON[C@@H](C)C#N	70267695	343485503	/nfs/dbraw/zinc/48/55/03/343485503.db2.gz	WKURFAXAAGITLX-BYPYZUCNSA-N	0	0	100.121	0.049	10	30		ACEERN
C#CC(C)(C)[NH2+][C@@H](C)C(=O)[O-]	70119215	343474434	/nfs/dbraw/zinc/47/44/34/343474434.db2.gz	KEBVKYLHVPBXEK-LURJTMIESA-N	0	0	155.197	0.461	10	30		ACEERN
C#CC(C)(C)[NH2+][C@H](C)C(=O)[O-]	70119216	343474542	/nfs/dbraw/zinc/47/45/42/343474542.db2.gz	KEBVKYLHVPBXEK-ZCFIWIBFSA-N	0	0	155.197	0.461	10	30		ACEERN
Cn1cc([C@@H]2CO2)cn1	70559301	343490087	/nfs/dbraw/zinc/49/00/87/343490087.db2.gz	GRJOLERTCKORLH-LURJTMIESA-N	0	0	124.143	0.491	10	30		ACEERN
Cn1cc([C@H]2CO2)cn1	70559302	343490090	/nfs/dbraw/zinc/49/00/90/343490090.db2.gz	GRJOLERTCKORLH-ZCFIWIBFSA-N	0	0	124.143	0.491	10	30		ACEERN
N#Cc1cnc(N2CCCC2)cn1	70558127	343490120	/nfs/dbraw/zinc/49/01/20/343490120.db2.gz	CYXNDNJPNIQIKA-UHFFFAOYSA-N	0	0	174.207	0.948	10	30		ACEERN
CC[C@H](CO)Nc1cnc(C#N)cn1	70558133	343490148	/nfs/dbraw/zinc/49/01/48/343490148.db2.gz	XRLLICWPYWFNQO-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C=C[C@@H](C)[NH+]1CC(C(=O)[O-])C1	70569723	343494532	/nfs/dbraw/zinc/49/45/32/343494532.db2.gz	URCSENRAQXCCJV-ZCFIWIBFSA-N	0	0	155.197	0.577	10	30		ACEERN
C[C@@H](CO)Nc1cnc(C#N)cn1	70581198	343495139	/nfs/dbraw/zinc/49/51/39/343495139.db2.gz	PQJLSIXXVXTOGY-LURJTMIESA-N	0	0	178.195	0.141	10	30		ACEERN
C=CCNc1cnc(C#N)cn1	70581343	343495164	/nfs/dbraw/zinc/49/51/64/343495164.db2.gz	FLIXYAHAJBZAAP-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
CC[C@](N)(C#N)COC	70624627	343506978	/nfs/dbraw/zinc/50/69/78/343506978.db2.gz	XLINLXPLPRECAT-LURJTMIESA-N	0	0	128.175	0.264	10	30		ACEERN
Cc1ccnn1CC[C@@H](N)C#N	70629911	343509224	/nfs/dbraw/zinc/50/92/24/343509224.db2.gz	QVRAFUVAIZFASB-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
CN[C@](C)(C#N)Cn1nccc1C	70629884	343509229	/nfs/dbraw/zinc/50/92/29/343509229.db2.gz	XFSZRFVJIXTGTM-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1ccnn1C[C@H](N)C#N	70629918	343509236	/nfs/dbraw/zinc/50/92/36/343509236.db2.gz	BASLDGQUFQYZSA-SSDOTTSWSA-N	0	0	150.185	0.042	10	30		ACEERN
Cc1ccn(CC[C@](C)(N)C#N)n1	70629850	343509240	/nfs/dbraw/zinc/50/92/40/343509240.db2.gz	JUUVNYSQVAUYOJ-VIFPVBQESA-N	0	0	178.239	0.823	10	30		ACEERN
Cc1ccn(CC[C@@](C)(N)C#N)n1	70629851	343509242	/nfs/dbraw/zinc/50/92/42/343509242.db2.gz	JUUVNYSQVAUYOJ-SECBINFHSA-N	0	0	178.239	0.823	10	30		ACEERN
CN[C@@](C)(C#N)Cn1nccc1C	70629885	343509244	/nfs/dbraw/zinc/50/92/44/343509244.db2.gz	XFSZRFVJIXTGTM-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1ccn(C[C@@](C)(N)C#N)n1	70629837	343509248	/nfs/dbraw/zinc/50/92/48/343509248.db2.gz	UZHMCGUIPOFDGT-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
Cc1ccn(C[C@](C)(N)C#N)n1	70629836	343509251	/nfs/dbraw/zinc/50/92/51/343509251.db2.gz	UZHMCGUIPOFDGT-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
C[C@@H]1CCC(=O)N(CC=O)CC1	70612343	343502331	/nfs/dbraw/zinc/50/23/31/343502331.db2.gz	PGCHMKNLWASYHC-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
C[C@@H]1CC[C@@](C#N)(NCCO)C1	70644794	343516192	/nfs/dbraw/zinc/51/61/92/343516192.db2.gz	YRGNXRZKOCDCDX-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@H]1CC[C@@](C#N)(NCCO)C1	70644795	343516231	/nfs/dbraw/zinc/51/62/31/343516231.db2.gz	YRGNXRZKOCDCDX-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
CCNC(=O)NCCCCC#N	70650193	343519084	/nfs/dbraw/zinc/51/90/84/343519084.db2.gz	AMALRRAHYZWIEZ-UHFFFAOYSA-N	0	0	169.228	0.999	10	30		ACEERN
COCC(=O)N1CCC[C@H]1C#N	70662145	343521323	/nfs/dbraw/zinc/52/13/23/343521323.db2.gz	IFZRHSVAAWWGJT-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
CCC(=O)N1CCC[C@H]1/C(N)=N/O	70661558	343521345	/nfs/dbraw/zinc/52/13/45/343521345.db2.gz	YOEIECUMCWMNAF-LURJTMIESA-N	0	0	185.227	0.134	10	30		ACEERN
N/C(=N/O)[C@@H]1CCCN1CC(F)F	70661494	343521346	/nfs/dbraw/zinc/52/13/46/343521346.db2.gz	OZKBSBUVIMPFRE-YFKPBYRVSA-N	0	0	193.197	0.462	10	30		ACEERN
COCC(=O)N1CCC[C@@H]1C#N	70662144	343521347	/nfs/dbraw/zinc/52/13/47/343521347.db2.gz	IFZRHSVAAWWGJT-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
N/C(=N/O)[C@H]1CCCN1CC(F)F	70661493	343521362	/nfs/dbraw/zinc/52/13/62/343521362.db2.gz	OZKBSBUVIMPFRE-RXMQYKEDSA-N	0	0	193.197	0.462	10	30		ACEERN
C[C@H](C(=O)N(C)C)N1CCC[C@@H]1C#N	70662384	343522035	/nfs/dbraw/zinc/52/20/35/343522035.db2.gz	MQTQRCGTADFRIM-RKDXNWHRSA-N	0	0	195.266	0.451	10	30		ACEERN
N#C[C@@H]1CCCN1CCn1cccn1	70662400	343522039	/nfs/dbraw/zinc/52/20/39/343522039.db2.gz	QMWVXJGHFVLIKV-JTQLQIEISA-N	0	0	190.250	0.871	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCOC1	70662187	343522040	/nfs/dbraw/zinc/52/20/40/343522040.db2.gz	GILMVRYKPXWNLU-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
Cc1ccnn1CC[C@H](N)C#N	70629910	343509260	/nfs/dbraw/zinc/50/92/60/343509260.db2.gz	QVRAFUVAIZFASB-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
Cc1ccn(C[C@H](N)C#N)n1	70629854	343509262	/nfs/dbraw/zinc/50/92/62/343509262.db2.gz	WAARFJGCISJLAF-SSDOTTSWSA-N	0	0	150.185	0.042	10	30		ACEERN
Cc1ccnn1C[C@@H](N)C#N	70629919	343509266	/nfs/dbraw/zinc/50/92/66/343509266.db2.gz	BASLDGQUFQYZSA-ZETCQYMHSA-N	0	0	150.185	0.042	10	30		ACEERN
Cc1c(Cl)cnn1C[C@@H](N)C#N	70630514	343509788	/nfs/dbraw/zinc/50/97/88/343509788.db2.gz	QKJGVOSDXQVDKH-LURJTMIESA-N	0	0	184.630	0.696	10	30		ACEERN
Cn1nccc1CCC=O	70739024	343528044	/nfs/dbraw/zinc/52/80/44/343528044.db2.gz	TXYILCMWKYZWTG-UHFFFAOYSA-N	0	0	138.170	0.552	10	30		ACEERN
Cn1ccnc1CCC=O	70739025	343528046	/nfs/dbraw/zinc/52/80/46/343528046.db2.gz	BQPVFXGECPJIOG-UHFFFAOYSA-N	0	0	138.170	0.552	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](C)C1	70764104	343529284	/nfs/dbraw/zinc/52/92/84/343529284.db2.gz	NDXAYGZKOWUBDP-SCZZXKLOSA-N	0	0	181.235	0.853	10	30		ACEERN
CC1=C(C)C(=O)N([C@H](C)CC#N)C1=O	70800705	343532149	/nfs/dbraw/zinc/53/21/49/343532149.db2.gz	QUJZNSHQZTVCPR-ZCFIWIBFSA-N	0	0	192.218	0.994	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC[C@H](C#N)C1	70663259	343522738	/nfs/dbraw/zinc/52/27/38/343522738.db2.gz	KICIBQBSYXLPTL-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
Cc1n[nH]cc1C(=O)N(C)[C@H](C)C#N	70705703	343526112	/nfs/dbraw/zinc/52/61/12/343526112.db2.gz	NKJZRVLPNJXRDG-ZCFIWIBFSA-N	0	0	192.222	0.702	10	30		ACEERN
C#CCn1ccsc1=O	70914799	343542091	/nfs/dbraw/zinc/54/20/91/343542091.db2.gz	YWWMJWVJBMCDNA-UHFFFAOYSA-N	0	0	139.179	0.543	10	30		ACEERN
Cc1sc(=O)n(C[C@@H]2CO2)c1C	70915109	343542118	/nfs/dbraw/zinc/54/21/18/343542118.db2.gz	RDLUFOUCMIMPNI-SSDOTTSWSA-N	0	0	185.248	0.925	10	30		ACEERN
C#CC(=O)NCc1cccc(CO)c1	70944140	343542527	/nfs/dbraw/zinc/54/25/27/343542527.db2.gz	DNXYITRIBCIXKO-UHFFFAOYSA-N	0	0	189.214	0.428	10	30		ACEERN
Cc1ccncc1N/C(N)=N/O	70959728	343544910	/nfs/dbraw/zinc/54/49/10/343544910.db2.gz	XMKIGZQAESYMHQ-UHFFFAOYSA-N	0	0	166.184	0.506	10	30		ACEERN
N#CC[C@H]1CCOC1=O	72266050	343567995	/nfs/dbraw/zinc/56/79/95/343567995.db2.gz	FYJUMPJLALYHNN-YFKPBYRVSA-N	0	0	125.127	0.463	10	30		ACEERN
Cc1[nH]c(=S)[nH]c(=O)c1CC#N	72417204	343570359	/nfs/dbraw/zinc/57/03/59/343570359.db2.gz	RWHZWDPMLDWTOR-UHFFFAOYSA-N	0	0	181.220	0.807	10	30		ACEERN
Cc1nc(N)c(C#N)c(C#N)c1C#N	75259956	343576128	/nfs/dbraw/zinc/57/61/28/343576128.db2.gz	ZLDAJTCYEYHMPV-UHFFFAOYSA-N	0	0	183.174	0.587	10	30		ACEERN
Cc1nc(N)nc(SCC#N)n1	72416057	343570367	/nfs/dbraw/zinc/57/03/67/343570367.db2.gz	OOASIKYRCAZDIV-UHFFFAOYSA-N	0	0	181.224	0.378	10	30		ACEERN
Cc1nc(N)nc(SCCC#N)n1	72416058	343570426	/nfs/dbraw/zinc/57/04/26/343570426.db2.gz	OVEIJPFJVOUHFJ-UHFFFAOYSA-N	0	0	195.251	0.768	10	30		ACEERN
CCCC(=O)O[C@H](C)C=O	78419138	343583376	/nfs/dbraw/zinc/58/33/76/343583376.db2.gz	JXOVRINZELLEBR-ZCFIWIBFSA-N	0	0	144.170	0.917	10	30		ACEERN
C[C@H](Nc1cccc(C#N)n1)C(N)=O	81595478	343594198	/nfs/dbraw/zinc/59/41/98/343594198.db2.gz	FEAUIULGVKVPHI-LURJTMIESA-N	0	0	190.206	0.239	10	30		ACEERN
C=CCNC(=O)Cc1ccon1	82299346	343598094	/nfs/dbraw/zinc/59/80/94/343598094.db2.gz	RHJZGNSGRCQEAV-UHFFFAOYSA-N	0	0	166.180	0.519	10	30		ACEERN
Cc1cc(C(=O)NCC#N)no1	82294127	343598096	/nfs/dbraw/zinc/59/80/96/343598096.db2.gz	FWVOFNKQOJZAOU-UHFFFAOYSA-N	0	0	165.152	0.236	10	30		ACEERN
N#CCNC(=O)C[C@H]1CCCO1	82294123	343598113	/nfs/dbraw/zinc/59/81/13/343598113.db2.gz	DFVZLZJDQBDAGQ-SSDOTTSWSA-N	0	0	168.196	0.195	10	30		ACEERN
C[C@H](C#N)NC(=O)CC[C@@H]1CCCO1	82303826	343598613	/nfs/dbraw/zinc/59/86/13/343598613.db2.gz	JVSSSLVTEBFEIW-BDAKNGLRSA-N	0	0	196.250	0.974	10	30		ACEERN
COC[C@@H](C)Nc1cnc(C#N)cn1	82713762	343611578	/nfs/dbraw/zinc/61/15/78/343611578.db2.gz	KCUUFTNQBIERCC-SSDOTTSWSA-N	0	0	192.222	0.795	10	30		ACEERN
CCN(CC#N)C[C@H](O)C(F)(F)F	82681210	343609719	/nfs/dbraw/zinc/60/97/19/343609719.db2.gz	DWPYNHMTJGWGJE-LURJTMIESA-N	0	0	196.172	0.755	10	30		ACEERN
CC[C@@H](C#N)C(=O)NCC[C@@H](C)O	82997362	343616228	/nfs/dbraw/zinc/61/62/28/343616228.db2.gz	NBHSMLYSTLAWOV-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCC[C@H]1O	84239061	343633119	/nfs/dbraw/zinc/63/31/19/343633119.db2.gz	KTPQKRYOLURCMA-JGVFFNPUSA-N	0	0	182.223	0.177	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCC[C@@H]1O	84239066	343633147	/nfs/dbraw/zinc/63/31/47/343633147.db2.gz	KTPQKRYOLURCMA-SFYZADRCSA-N	0	0	182.223	0.177	10	30		ACEERN
N#Cc1ccc(N2CC(CO)C2)nc1	84988572	343638573	/nfs/dbraw/zinc/63/85/73/343638573.db2.gz	LSCGARAMBNRYPX-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#C[C@H]1CN(c2cccnn2)CCO1	85485920	343644146	/nfs/dbraw/zinc/64/41/46/343644146.db2.gz	XLUHELIXUVVIHH-QMMMGPOBSA-N	0	0	190.206	0.205	10	30		ACEERN
N#C[C@@H]1CN(c2cccnn2)CCO1	85485919	343644190	/nfs/dbraw/zinc/64/41/90/343644190.db2.gz	XLUHELIXUVVIHH-MRVPVSSYSA-N	0	0	190.206	0.205	10	30		ACEERN
CN(C)/C=C\C(=O)c1cncnc1	85475014	343644203	/nfs/dbraw/zinc/64/42/03/343644203.db2.gz	GNNGOBBGXHJRBH-ARJAWSKDSA-N	0	0	177.207	0.735	10	30		ACEERN
CSCC(=O)Nc1n[nH]cc1C#N	86456188	343651997	/nfs/dbraw/zinc/65/19/97/343651997.db2.gz	NUNJMUHEQZIYIR-UHFFFAOYSA-N	0	0	196.235	0.583	10	30		ACEERN
CC(C)(O)CCn1ccnc1C#N	87339133	343659896	/nfs/dbraw/zinc/65/98/96/343659896.db2.gz	IQXZHPINIABRSC-UHFFFAOYSA-N	0	0	179.223	0.916	10	30		ACEERN
C[C@H](O)Cn1ccnc1C#N	87339092	343659897	/nfs/dbraw/zinc/65/98/97/343659897.db2.gz	GWHFEFHDQKOHNZ-LURJTMIESA-N	0	0	151.169	0.136	10	30		ACEERN
CC[C@@H](O)Cn1ccnc1C#N	87339137	343659903	/nfs/dbraw/zinc/65/99/03/343659903.db2.gz	WEMYDBIFJDAERE-SSDOTTSWSA-N	0	0	165.196	0.526	10	30		ACEERN
C[C@@H](O)Cn1ccnc1C#N	87339093	343659914	/nfs/dbraw/zinc/65/99/14/343659914.db2.gz	GWHFEFHDQKOHNZ-ZCFIWIBFSA-N	0	0	151.169	0.136	10	30		ACEERN
Cn1ccnc1Cn1ccnc1C#N	87343010	343659999	/nfs/dbraw/zinc/65/99/99/343659999.db2.gz	MFQFQKOSFYFQRD-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
CCCNC(=O)Cn1ccnc1C#N	87343111	343660326	/nfs/dbraw/zinc/66/03/26/343660326.db2.gz	LXZZTIQZQFYGMP-UHFFFAOYSA-N	0	0	192.222	0.281	10	30		ACEERN
N#Cc1nccn1CCn1cccn1	87343097	343660328	/nfs/dbraw/zinc/66/03/28/343660328.db2.gz	GWGUJZJXCFEXOC-UHFFFAOYSA-N	0	0	187.206	0.651	10	30		ACEERN
N#Cc1cnc(N[C@@H]2CCOC2)cn1	87786303	343664616	/nfs/dbraw/zinc/66/46/16/343664616.db2.gz	KFIWZHHZRUWQJF-SSDOTTSWSA-N	0	0	190.206	0.549	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1CC[C@H](C)O1	87924040	343665557	/nfs/dbraw/zinc/66/55/57/343665557.db2.gz	SZZHZMLFXFGYQH-YIZRAAEISA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)NCCCC#N)O1	88141302	343668339	/nfs/dbraw/zinc/66/83/39/343668339.db2.gz	RVSIENDXYYRITG-RKDXNWHRSA-N	0	0	196.250	0.974	10	30		ACEERN
Cc1cc(CO)cnc1C#N	88314905	343670465	/nfs/dbraw/zinc/67/04/65/343670465.db2.gz	VDXCHUIWTMHTSN-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
CC[C@H](O)Cn1ccnc1C#N	87339135	343659882	/nfs/dbraw/zinc/65/98/82/343659882.db2.gz	WEMYDBIFJDAERE-ZETCQYMHSA-N	0	0	165.196	0.526	10	30		ACEERN
COc1ccc([C@@H](N)C#N)cn1	95682617	343685476	/nfs/dbraw/zinc/68/54/76/343685476.db2.gz	XYKUJOLCFRQKDW-ZETCQYMHSA-N	0	0	163.180	0.614	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)NCCOC	95943863	343692462	/nfs/dbraw/zinc/69/24/62/343692462.db2.gz	DIAOVKHXBCXYIA-QMMMGPOBSA-N	0	0	199.254	0.624	10	30		ACEERN
N#Cc1cc2c(cn1)CC(=O)N2	96321291	343696411	/nfs/dbraw/zinc/69/64/11/343696411.db2.gz	DWWFXQBRVSKSAR-UHFFFAOYSA-N	0	0	159.148	0.448	10	30	in-vitro	ACEERN
CC[C@H]1C(=O)OC[C@H]1CC=O	96347844	343696922	/nfs/dbraw/zinc/69/69/22/343696922.db2.gz	ROZVCNIBONSAOG-RNFRBKRXSA-N	0	0	156.181	0.775	10	30		ACEERN
CC[C@@H]1C(=O)OC[C@H]1CC=O	96347845	343696928	/nfs/dbraw/zinc/69/69/28/343696928.db2.gz	ROZVCNIBONSAOG-RQJHMYQMSA-N	0	0	156.181	0.775	10	30		ACEERN
C#CCNC(=O)c1oc(C)nc1C	97051064	343702066	/nfs/dbraw/zinc/70/20/66/343702066.db2.gz	BMAYLUGWCADNKT-UHFFFAOYSA-N	0	0	178.191	0.654	10	30		ACEERN
C=C[C@H](NN)c1ccn(C)n1	97541914	343702698	/nfs/dbraw/zinc/70/26/98/343702698.db2.gz	JNKLCDOUGZBBQG-LURJTMIESA-N	0	0	152.201	0.111	10	30		ACEERN
CC1=NN(CCC#N)C(=O)[C@H]1C	103294664	343726823	/nfs/dbraw/zinc/72/68/23/343726823.db2.gz	DBXPMOKSMWVBRM-LURJTMIESA-N	0	0	165.196	0.754	10	30		ACEERN
NC1=CCCCC1=O	100286932	343714799	/nfs/dbraw/zinc/71/47/99/343714799.db2.gz	MBPQVWGCNCNOQG-UHFFFAOYSA-N	0	0	111.144	0.582	10	30		ACEERN
C[C@H]1CC(=O)N([C@H](C)CC#N)C1=O	106460518	343738112	/nfs/dbraw/zinc/73/81/12/343738112.db2.gz	HGQRPYATCWVAAJ-NKWVEPMBSA-N	0	0	180.207	0.684	10	30		ACEERN
CCN1C[C@H](C=O)OC1=O	107115996	343740466	/nfs/dbraw/zinc/74/04/66/343740466.db2.gz	ILEGWVJZMZGBCS-RXMQYKEDSA-N	0	0	143.142	0.026	10	30		ACEERN
COc1cc(N)nc(C)c1C#N	114079268	343761428	/nfs/dbraw/zinc/76/14/28/343761428.db2.gz	LHMAMOFOAIMOCD-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
[NH3+]CC#Cc1ccccc1C(=O)[O-]	116829148	343770821	/nfs/dbraw/zinc/77/08/21/343770821.db2.gz	NAAOELIQWKCSHY-UHFFFAOYSA-N	0	0	175.187	0.695	10	30		ACEERN
COC(=O)[C@@H]1CCCN(CCC#N)C1	112345244	343755327	/nfs/dbraw/zinc/75/53/27/343755327.db2.gz	PNAYEFNXBNMQFL-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](CO)N(C)c1ccnc(C#N)c1	124188343	343785775	/nfs/dbraw/zinc/78/57/75/343785775.db2.gz	VFKCUFUDXIPWRO-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
N#Cc1cccnc1NC1(CO)CC1	124992774	343788494	/nfs/dbraw/zinc/78/84/94/343788494.db2.gz	FQBVWNMKUYQGDV-UHFFFAOYSA-N	0	0	189.218	0.890	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CCCCO1	126651155	343795328	/nfs/dbraw/zinc/79/53/28/343795328.db2.gz	BTCAEVJLXMTNJK-RKDXNWHRSA-N	0	0	168.240	0.411	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@@H](C)N(C)C1	127170398	343806109	/nfs/dbraw/zinc/80/61/09/343806109.db2.gz	PKXOBEYMVLIDPT-ZJUUUORDSA-N	0	0	177.251	0.196	10	30		ACEERN
C#CC[C@H](C)Nc1cncc(N)n1	127326556	343809759	/nfs/dbraw/zinc/80/97/59/343809759.db2.gz	VEIPDGGVEKNAQF-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
CSC[C@@H](C)NCC#N	127553685	343814035	/nfs/dbraw/zinc/81/40/35/343814035.db2.gz	RNYPOURERYHIAU-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
C#CC[C@H](CC)NC(=O)NC	127558634	343814047	/nfs/dbraw/zinc/81/40/47/343814047.db2.gz	VZBORHLIYYBKAY-ZETCQYMHSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)NC	127558748	343814073	/nfs/dbraw/zinc/81/40/73/343814073.db2.gz	VZBORHLIYYBKAY-SSDOTTSWSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CC[C@@H](Nc1cc[nH+]cc1)C(=O)[O-]	127567219	343814076	/nfs/dbraw/zinc/81/40/76/343814076.db2.gz	XOQPFGKOSDSSJP-SECBINFHSA-N	0	0	190.202	0.970	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1ccon1	127666990	343816492	/nfs/dbraw/zinc/81/64/92/343816492.db2.gz	MWFCZMUGKRRMII-ZETCQYMHSA-N	0	0	178.191	0.816	10	30		ACEERN
C#CC[C@H](C)NC(=O)CC	127689905	343816924	/nfs/dbraw/zinc/81/69/24/343816924.db2.gz	CSRZBUZNKVULKG-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnns1	127735027	343817821	/nfs/dbraw/zinc/81/78/21/343817821.db2.gz	GVOXUSLENGOQIE-LURJTMIESA-N	0	0	195.247	0.680	10	30		ACEERN
C#CC[C@H](N)c1nc(C2CC2)no1	127745164	343818152	/nfs/dbraw/zinc/81/81/52/343818152.db2.gz	AHOQYYAOTPHXTL-ZETCQYMHSA-N	0	0	177.207	0.970	10	30		ACEERN
N#CCNC(=O)NC1CCC1	127910649	343821066	/nfs/dbraw/zinc/82/10/66/343821066.db2.gz	QCNQQEMRLXHBCZ-UHFFFAOYSA-N	0	0	153.185	0.362	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C(C)C)C1=O	128021256	343823589	/nfs/dbraw/zinc/82/35/89/343823589.db2.gz	XKDSDFALRJZOPP-SSDOTTSWSA-N	0	0	180.207	0.339	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(CCC)C1=O	128020149	343823798	/nfs/dbraw/zinc/82/37/98/343823798.db2.gz	PELZAXSTHAWQKC-ZETCQYMHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[NH+](C)C	128073447	343824301	/nfs/dbraw/zinc/82/43/01/343824301.db2.gz	NCGSRICSFHMDCP-LURJTMIESA-N	0	0	141.170	0.025	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[NH+]1CC(C)(C)C1	128066840	343824309	/nfs/dbraw/zinc/82/43/09/343824309.db2.gz	GUYHAYADXXDCFN-MRVPVSSYSA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H]1C	128072419	343824312	/nfs/dbraw/zinc/82/43/12/343824312.db2.gz	JGYMVTKIVWUHNH-IUCAKERBSA-N	0	0	181.235	0.947	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[NH+]1CC(C)(C)C1	128066570	343824320	/nfs/dbraw/zinc/82/43/20/343824320.db2.gz	GUYHAYADXXDCFN-QMMMGPOBSA-N	0	0	181.235	0.805	10	30		ACEERN
Cc1nn(C)cc1[C@@H](N)C#N	128100896	343824841	/nfs/dbraw/zinc/82/48/41/343824841.db2.gz	KQEIDINIQGTINJ-ZETCQYMHSA-N	0	0	150.185	0.252	10	30		ACEERN
C=CCC(=O)c1cnnn1C	128159645	343825753	/nfs/dbraw/zinc/82/57/53/343825753.db2.gz	BUIRTNRNFCANIA-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C[C@@H](O)C(C)(C)NCC#N	128283764	343828381	/nfs/dbraw/zinc/82/83/81/343828381.db2.gz	TUSQJVJEYJDDHP-ZCFIWIBFSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@H](O)CCN(C)CC#N	128420215	343830472	/nfs/dbraw/zinc/83/04/72/343830472.db2.gz	CXVYNCCYFGKRJI-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@@H](CS)Cn1ncn(C)c1=O	128416231	343830493	/nfs/dbraw/zinc/83/04/93/343830493.db2.gz	YFMWCYVKLWHCOI-ZCFIWIBFSA-N	0	0	187.268	0.148	10	30		ACEERN
C#CC[C@@H](O)c1cn(C)nc1C	128529434	343833423	/nfs/dbraw/zinc/83/34/23/343833423.db2.gz	KLVDZCVYIJALQE-SECBINFHSA-N	0	0	164.208	0.785	10	30		ACEERN
Cc1nn(C)cc1[C@H](C#N)N(C)C	128560118	343833931	/nfs/dbraw/zinc/83/39/31/343833931.db2.gz	SPQHFZRAJGUDLU-VIFPVBQESA-N	0	0	178.239	0.855	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CSCCO1	128706257	343836406	/nfs/dbraw/zinc/83/64/06/343836406.db2.gz	FZQRHQXKTKVNGU-RNFRBKRXSA-N	0	0	174.269	0.136	10	30		ACEERN
N#CCCNC(=O)c1ccc(N)cn1	128824576	343838047	/nfs/dbraw/zinc/83/80/47/343838047.db2.gz	JJEBUHFOFNZWCI-UHFFFAOYSA-N	0	0	190.206	0.307	10	30		ACEERN
Cc1nn(C)cc1[C@H](O)[C@H](C)C#N	129055504	343843104	/nfs/dbraw/zinc/84/31/04/343843104.db2.gz	SOXDLYQHUGPWOS-HZGVNTEJSA-N	0	0	179.223	0.922	10	30		ACEERN
Cc1nn(C)cc1[C@@H](O)[C@@H](C)C#N	129055280	343843140	/nfs/dbraw/zinc/84/31/40/343843140.db2.gz	SOXDLYQHUGPWOS-RCOVLWMOSA-N	0	0	179.223	0.922	10	30		ACEERN
Cc1nn(C)cc1[C@@H](O)[C@H](C)C#N	129055733	343843147	/nfs/dbraw/zinc/84/31/47/343843147.db2.gz	SOXDLYQHUGPWOS-MUWHJKNJSA-N	0	0	179.223	0.922	10	30		ACEERN
CNC(=O)CNc1cccnc1C#N	129869430	343858320	/nfs/dbraw/zinc/85/83/20/343858320.db2.gz	MAVRZVMBVUTYIN-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
C#CCN(C)C(=O)c1ccnn1C	130686862	343872639	/nfs/dbraw/zinc/87/26/39/343872639.db2.gz	GHFKMOXEWYWJCG-UHFFFAOYSA-N	0	0	177.207	0.125	10	30		ACEERN
C#CCN(C)C(=O)c1ccc(=O)oc1	130681190	343872640	/nfs/dbraw/zinc/87/26/40/343872640.db2.gz	BWQHUVCQOUBWBM-UHFFFAOYSA-N	0	0	191.186	0.345	10	30		ACEERN
C#CCN(C)C(=O)[C@]1(C)CCCO1	130689500	343872642	/nfs/dbraw/zinc/87/26/42/343872642.db2.gz	RSNJHMKLBPLGQY-JTQLQIEISA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCN(C)C(=O)c1ccccn1	130692175	343873296	/nfs/dbraw/zinc/87/32/96/343873296.db2.gz	FVQWPJLHVIFULK-UHFFFAOYSA-N	0	0	174.203	0.787	10	30		ACEERN
C#CCN(C)C(=O)NCC	130740580	343874571	/nfs/dbraw/zinc/87/45/71/343874571.db2.gz	FRIFBTVALQSOJY-UHFFFAOYSA-N	0	0	140.186	0.281	10	30		ACEERN
C#CCN(C)C(=O)NC(C)C	130744979	343874577	/nfs/dbraw/zinc/87/45/77/343874577.db2.gz	DMZRPOZGBIUCGU-UHFFFAOYSA-N	0	0	154.213	0.669	10	30		ACEERN
C[C@@H](CO)Nc1cc(C#N)ccc1N	130306556	343866284	/nfs/dbraw/zinc/86/62/84/343866284.db2.gz	GYOUZZXXSMQCHN-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
C#C[C@@H](NC)C(F)(F)F	130296737	343866330	/nfs/dbraw/zinc/86/63/30/343866330.db2.gz	CMJWPTUUMFUNCV-SCSAIBSYSA-N	0	0	137.104	0.770	10	30		ACEERN
N#Cc1ccc([N+](=O)[O-])c(NN)c1	130607509	343870999	/nfs/dbraw/zinc/87/09/99/343870999.db2.gz	GCZDSZJQGQKWTK-UHFFFAOYSA-N	0	0	178.151	0.752	10	30		ACEERN
C#CCN(C)c1cc(CO)ccn1	130627563	343871669	/nfs/dbraw/zinc/87/16/69/343871669.db2.gz	CYFKBIJKGGLFBL-UHFFFAOYSA-N	0	0	176.219	0.643	10	30		ACEERN
C#CCN(C)c1ccc(CO)nn1	130627040	343871671	/nfs/dbraw/zinc/87/16/71/343871671.db2.gz	CSMGLOIIFJAEQK-UHFFFAOYSA-N	0	0	177.207	0.038	10	30		ACEERN
C#CC(=O)N[C@H]1CCCCC[C@H]1O	130882609	343877124	/nfs/dbraw/zinc/87/71/24/343877124.db2.gz	RVYARDQWWJZRNS-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCN(C)C(=O)CS	130978537	343878317	/nfs/dbraw/zinc/87/83/17/343878317.db2.gz	SRUQCUOMLRGHJV-UHFFFAOYSA-N	0	0	143.211	0.008	10	30		ACEERN
C#CCN(CC)c1cnc(N)cn1	131015433	343878894	/nfs/dbraw/zinc/87/88/94/343878894.db2.gz	HYKIQSFEIJKJNZ-UHFFFAOYSA-N	0	0	176.223	0.518	10	30		ACEERN
C#C[C@H](N)c1ncccc1F	131313672	343884063	/nfs/dbraw/zinc/88/40/63/343884063.db2.gz	IQFYPUSEAKMPDL-ZETCQYMHSA-N	0	0	150.156	0.854	10	30		ACEERN
N#Cc1cccc2c1NC(=O)CN2	131329933	343884084	/nfs/dbraw/zinc/88/40/84/343884084.db2.gz	UBRYMPXZXAJGND-UHFFFAOYSA-N	0	0	173.175	0.922	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCCCC[C@@H]1O	130779732	343875181	/nfs/dbraw/zinc/87/51/81/343875181.db2.gz	UYLLQKVYDUMNHN-BDAKNGLRSA-N	0	0	196.250	0.710	10	30		ACEERN
COC(=O)Cc1cccc(N)c1C#N	131878026	343890440	/nfs/dbraw/zinc/89/04/40/343890440.db2.gz	NHJQJQNMEXBZMM-UHFFFAOYSA-N	0	0	190.202	0.856	10	30		ACEERN
Cn1c(=O)oc2c(N)c(C#N)ccc21	131882361	343890461	/nfs/dbraw/zinc/89/04/61/343890461.db2.gz	CBLDYJHUXHIRLC-UHFFFAOYSA-N	0	0	189.174	0.585	10	30		ACEERN
COC(=O)Cc1cccc(C#N)c1N	131872585	343890468	/nfs/dbraw/zinc/89/04/68/343890468.db2.gz	CKAGJEJTKLFAQA-UHFFFAOYSA-N	0	0	190.202	0.856	10	30		ACEERN
CNC(=O)CNc1ccc(C#N)nc1	131885161	343890479	/nfs/dbraw/zinc/89/04/79/343890479.db2.gz	FJSRLNJIPFVUKT-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
OCC#Cc1cccc2c1OCC2	132540692	343900171	/nfs/dbraw/zinc/90/01/71/343900171.db2.gz	CERSYEMGMUDEAZ-UHFFFAOYSA-N	0	0	174.199	0.965	10	30		ACEERN
C#CC(=O)Nc1cc(N)ccc1F	36278061	166010898	/nfs/dbraw/zinc/01/08/98/166010898.db2.gz	UNNOGSYOFAHXBY-UHFFFAOYSA-N	0	0	178.166	0.980	10	30		ACEERN
C#CC(=O)N(CCO)C1CCCC1	42513416	166011105	/nfs/dbraw/zinc/01/11/05/166011105.db2.gz	GITIDBWBKPCBOG-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC(=O)N(CCO)CCCC	42492241	166011153	/nfs/dbraw/zinc/01/11/53/166011153.db2.gz	TUKXSZIVCRZJHD-UHFFFAOYSA-N	0	0	169.224	0.241	10	30		ACEERN
C#CC(C)(C)N1CNC(=S)NC1	20412971	166011608	/nfs/dbraw/zinc/01/16/08/166011608.db2.gz	QFSFROYRFHLKEM-UHFFFAOYSA-N	0	0	183.280	0.093	10	30		ACEERN
C#CC(=O)N1CCC[C@@H]1C(=O)OCC	42715266	166011631	/nfs/dbraw/zinc/01/16/31/166011631.db2.gz	FOAWYSYIKQYOSZ-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CC(C)C	40791642	166011797	/nfs/dbraw/zinc/01/17/97/166011797.db2.gz	FYPKOZPJFOMUJN-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC(=O)N1CCC[C@@H](CCO)C1	51892533	166011812	/nfs/dbraw/zinc/01/18/12/166011812.db2.gz	FMHJJKSPXLDVDX-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CC(=O)Nc1ccc(O)cc1	20211602	166011828	/nfs/dbraw/zinc/01/18/28/166011828.db2.gz	CYKXSNKSZXCRGG-UHFFFAOYSA-N	0	0	161.160	0.964	10	30		ACEERN
C#CC(=O)Nc1ccccc1CO	49361804	166011884	/nfs/dbraw/zinc/01/18/84/166011884.db2.gz	GJWLUOPSJYYPMB-UHFFFAOYSA-N	0	0	175.187	0.751	10	30		ACEERN
C#CC(C)(C)[NH2+]CCC(=O)[O-]	17625086	166011954	/nfs/dbraw/zinc/01/19/54/166011954.db2.gz	KZIBOJCBXLFGSJ-UHFFFAOYSA-N	0	0	155.197	0.463	10	30		ACEERN
C#CC(C)(C)NC(=O)NCC	17676160	166011960	/nfs/dbraw/zinc/01/19/60/166011960.db2.gz	JOHVANVEFFGVHF-UHFFFAOYSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CC(=O)N1CCC(C(=O)OC)CC1	36816742	166011966	/nfs/dbraw/zinc/01/19/66/166011966.db2.gz	HUCOKIUPQSXYGN-UHFFFAOYSA-N	0	0	195.218	0.031	10	30		ACEERN
C#CC(=O)NC(=O)c1ccccc1	39136820	166011975	/nfs/dbraw/zinc/01/19/75/166011975.db2.gz	FDCWYEOQVGYHGX-UHFFFAOYSA-N	0	0	173.171	0.576	10	30		ACEERN
C#CC(C)(C)N1CCN(CC#N)CC1	39115505	166011990	/nfs/dbraw/zinc/01/19/90/166011990.db2.gz	KYSZLWCHSVJFKX-UHFFFAOYSA-N	0	0	191.278	0.539	10	30		ACEERN
C#CC(=O)Nc1nccs1	39134644	166012127	/nfs/dbraw/zinc/01/21/27/166012127.db2.gz	BRBZYTOTEYMYFV-UHFFFAOYSA-N	0	0	152.178	0.715	10	30		ACEERN
C#CC(=O)NC1CCC(O)CC1	35648474	166012168	/nfs/dbraw/zinc/01/21/68/166012168.db2.gz	NHLRYHZXNOUJTH-UHFFFAOYSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@H]1O	51990682	166012173	/nfs/dbraw/zinc/01/21/73/166012173.db2.gz	SPUQAKALQIXKBF-JGVFFNPUSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CC(C)(C)NC(=O)C=C	32146231	166012232	/nfs/dbraw/zinc/01/22/32/166012232.db2.gz	HAQOOIUBDCZRPW-UHFFFAOYSA-N	0	0	137.182	0.700	10	30		ACEERN
C#CC(=O)N(CCO)C(CC)CC	42506979	166012312	/nfs/dbraw/zinc/01/23/12/166012312.db2.gz	ZUIBGICIZUPNDS-UHFFFAOYSA-N	0	0	183.251	0.629	10	30		ACEERN
C#CC(=O)OCCC	6311282	166012317	/nfs/dbraw/zinc/01/23/17/166012317.db2.gz	WVCXWTWZTMGPMN-UHFFFAOYSA-N	0	0	112.128	0.573	10	30		ACEERN
C#CC(=O)N[C@H](CO)CC(C)C	40791639	166012449	/nfs/dbraw/zinc/01/24/49/166012449.db2.gz	FYPKOZPJFOMUJN-QMMMGPOBSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC(=O)Nc1ccc(N)nc1	61680425	166012563	/nfs/dbraw/zinc/01/25/63/166012563.db2.gz	FYMXCCJFEDEPQZ-UHFFFAOYSA-N	0	0	161.164	0.236	10	30		ACEERN
C#CC(=O)N(CCO)C1CCCCC1	42510693	166012582	/nfs/dbraw/zinc/01/25/82/166012582.db2.gz	IBSALQOXUKFQSW-UHFFFAOYSA-N	0	0	195.262	0.773	10	30		ACEERN
C#CC(=O)Nc1ccccc1N	36269968	166012688	/nfs/dbraw/zinc/01/26/88/166012688.db2.gz	SHZFYIKMFWHRHL-UHFFFAOYSA-N	0	0	160.176	0.841	10	30		ACEERN
C#CC(C)(C)C(N)=O	34496184	166012693	/nfs/dbraw/zinc/01/26/93/166012693.db2.gz	PROPZRNAXKKFKI-UHFFFAOYSA-N	0	0	111.144	0.131	10	30		ACEERN
C#CC(=O)NC(=O)OC(C)(C)C	39094246	166012778	/nfs/dbraw/zinc/01/27/78/166012778.db2.gz	SYAHWQIDMMWZIB-UHFFFAOYSA-N	0	0	169.180	0.671	10	30		ACEERN
C#CC(=O)c1ccccn1	72231196	166012826	/nfs/dbraw/zinc/01/28/26/166012826.db2.gz	NBSUPHVYLFCTAA-UHFFFAOYSA-N	0	0	131.134	0.898	10	30		ACEERN
C#CC(=O)Nc1ccc(N)c(OC)c1	40769648	166012883	/nfs/dbraw/zinc/01/28/83/166012883.db2.gz	NABQPFVZSPNVMP-UHFFFAOYSA-N	0	0	190.202	0.849	10	30		ACEERN
C#CC(=O)NC(C)(C)C	34549305	166012891	/nfs/dbraw/zinc/01/28/91/166012891.db2.gz	JHLXTOKTQVJFDI-UHFFFAOYSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC(C)(C)OC(=O)NC(=O)C=C	39094430	166012897	/nfs/dbraw/zinc/01/28/97/166012897.db2.gz	YGWKYRQUJSUBOE-UHFFFAOYSA-N	0	0	181.191	0.837	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H]1CCO	37895744	166012971	/nfs/dbraw/zinc/01/29/71/166012971.db2.gz	RTJKLYCBXASEPB-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC(=O)Nc1c(C)n[nH]c1C	36734066	166012981	/nfs/dbraw/zinc/01/29/81/166012981.db2.gz	FKMODUAUMDLVLJ-UHFFFAOYSA-N	0	0	163.180	0.598	10	30		ACEERN
C#CC(=O)NCc1cccc(O)c1	38032188	166013042	/nfs/dbraw/zinc/01/30/42/166013042.db2.gz	CDPLXQWLADGGTK-UHFFFAOYSA-N	0	0	175.187	0.642	10	30		ACEERN
C#CC(C)(C)N1CN=C(SC)NC1	150738	166013068	/nfs/dbraw/zinc/01/30/68/166013068.db2.gz	FJQVFFDVRPDOKD-UHFFFAOYSA-N	0	0	197.307	0.937	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@@H]1O	51990676	166013129	/nfs/dbraw/zinc/01/31/29/166013129.db2.gz	SPUQAKALQIXKBF-SFYZADRCSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CC(C)(C)NC(=O)CC	32214731	166013150	/nfs/dbraw/zinc/01/31/50/166013150.db2.gz	QFZPUIIIYIUGGG-UHFFFAOYSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC(=O)N1CCC[C@H](CCO)C1	51892531	166013247	/nfs/dbraw/zinc/01/32/47/166013247.db2.gz	FMHJJKSPXLDVDX-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CC(=O)Nc1cccc(CO)c1	38003656	166013250	/nfs/dbraw/zinc/01/32/50/166013250.db2.gz	FSUHHPFKRWESDY-UHFFFAOYSA-N	0	0	175.187	0.751	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1CCO	37895745	166013256	/nfs/dbraw/zinc/01/32/56/166013256.db2.gz	RTJKLYCBXASEPB-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
C#CCCC(=O)COC	51695016	166013390	/nfs/dbraw/zinc/01/33/90/166013390.db2.gz	FYSSUWNKUAGGFZ-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
C#CCCC(=O)N1CCOCC1	34144300	166013485	/nfs/dbraw/zinc/01/34/85/166013485.db2.gz	MIIGDUOSMPAJFW-UHFFFAOYSA-N	0	0	167.208	0.259	10	30		ACEERN
C#CC1=CC[C@H](O)[C@]12O[C@H]2C#C	255975807	166013498	/nfs/dbraw/zinc/01/34/98/166013498.db2.gz	HBXOVORHSFBUPA-LPEHRKFASA-N	0	0	160.172	0.081	10	30		ACEERN
C#CC(C)(C)[C@@H](N)C(=O)OC	39057831	166013542	/nfs/dbraw/zinc/01/35/42/166013542.db2.gz	XUMKZYMODVWPEA-LURJTMIESA-N	0	0	155.197	0.146	10	30		ACEERN
C#CCC(=O)CC	34454761	166013820	/nfs/dbraw/zinc/01/38/20/166013820.db2.gz	QYLGQRONKQFHNG-UHFFFAOYSA-N	0	0	96.129	0.989	10	30		ACEERN
C#CCCC(=O)NCCOCCOC	169723018	166013881	/nfs/dbraw/zinc/01/38/81/166013881.db2.gz	PBJLQHYPWUCINV-UHFFFAOYSA-N	0	0	199.250	0.179	10	30		ACEERN
C#CC(C)(C)[C@H](N)C(=O)OC	39057830	166013915	/nfs/dbraw/zinc/01/39/15/166013915.db2.gz	XUMKZYMODVWPEA-ZCFIWIBFSA-N	0	0	155.197	0.146	10	30		ACEERN
C#CC1(CC)OCCO1	39048902	166013942	/nfs/dbraw/zinc/01/39/42/166013942.db2.gz	QREKUUHBEHHZLG-UHFFFAOYSA-N	0	0	126.155	0.773	10	30		ACEERN
C#CC1CCN(N)CC1	72231476	166013967	/nfs/dbraw/zinc/01/39/67/166013967.db2.gz	LBHBNMKXUONBFK-UHFFFAOYSA-N	0	0	124.187	0.205	10	30		ACEERN
C#CC1=C(CC)C(=O)OC1	19049117	166013981	/nfs/dbraw/zinc/01/39/81/166013981.db2.gz	DWUYWUQVMHMECA-UHFFFAOYSA-N	0	0	136.150	0.883	10	30		ACEERN
C#CCCC(=O)NCC#C	38972869	166014010	/nfs/dbraw/zinc/01/40/10/166014010.db2.gz	XEJPANVDXQKXIC-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
C#CC1=C[C@@H](O)C[C@@H](O)C1	39049331	166014011	/nfs/dbraw/zinc/01/40/11/166014011.db2.gz	XMYVQIQJRZOTDW-SFYZADRCSA-N	0	0	138.166	0.062	10	30		ACEERN
C#CC1=C(CC)COC1=O	19050147	166014019	/nfs/dbraw/zinc/01/40/19/166014019.db2.gz	PPOVSIVKMMKECK-UHFFFAOYSA-N	0	0	136.150	0.883	10	30		ACEERN
C#CC1=CC[C@H](O)[C@]12O[C@@H]2C#C	255975806	166014036	/nfs/dbraw/zinc/01/40/36/166014036.db2.gz	HBXOVORHSFBUPA-IVZWLZJFSA-N	0	0	160.172	0.081	10	30		ACEERN
C#CCCC(=O)NCCC	75421553	166014043	/nfs/dbraw/zinc/01/40/43/166014043.db2.gz	NDDGUKGTOOEDJF-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
C#CC(N(C)C)N(C)C	39077507	166014070	/nfs/dbraw/zinc/01/40/70/166014070.db2.gz	URJJZELCCJCVTH-UHFFFAOYSA-N	0	0	126.203	0.069	10	30		ACEERN
C#CC1(O)C=CC(=O)C=C1	73199238	166014095	/nfs/dbraw/zinc/01/40/95/166014095.db2.gz	CYOJLPHIDQXALI-UHFFFAOYSA-N	0	0	134.134	0.046	10	30		ACEERN
C#CC1(C)COCOC1	39048915	166014181	/nfs/dbraw/zinc/01/41/81/166014181.db2.gz	QLUWHIRRIPBDGU-UHFFFAOYSA-N	0	0	126.155	0.630	10	30		ACEERN
C#CC1=C(C)C(=O)C[C@@H](O)C1	38864651	166014239	/nfs/dbraw/zinc/01/42/39/166014239.db2.gz	ZZAFFEKEKLFNKJ-QMMMGPOBSA-N	0	0	150.177	0.660	10	30		ACEERN
C#CCCC(=O)NC	75421551	166014269	/nfs/dbraw/zinc/01/42/69/166014269.db2.gz	DDMPIPXZFYRWPW-UHFFFAOYSA-N	0	0	111.144	0.146	10	30		ACEERN
C#CCC(C(C)=O)=C(C)N	39068756	166014274	/nfs/dbraw/zinc/01/42/74/166014274.db2.gz	ORBDTBUUYVGPQK-VURMDHGXSA-N	0	0	137.182	0.831	10	30		ACEERN
C#CC1=C[C@H](O)C[C@@H](O)C1	39049333	166014369	/nfs/dbraw/zinc/01/43/69/166014369.db2.gz	XMYVQIQJRZOTDW-YUMQZZPRSA-N	0	0	138.166	0.062	10	30		ACEERN
C#CC1(C)C(=O)CCC1=O	39049231	166014373	/nfs/dbraw/zinc/01/43/73/166014373.db2.gz	GBBLXUZUNKKHNK-UHFFFAOYSA-N	0	0	136.150	0.558	10	30		ACEERN
C#CCC1(OC(N)=O)CCC(O)CC1	39091193	166014418	/nfs/dbraw/zinc/01/44/18/166014418.db2.gz	SPMJQGHSHQUDBQ-UHFFFAOYSA-N	0	0	197.234	0.779	10	30		ACEERN
C#CCN=C(NC#N)SC	3171135	166014423	/nfs/dbraw/zinc/01/44/23/166014423.db2.gz	AOQBTOKIEVBYSK-UHFFFAOYSA-N	0	0	153.210	0.409	10	30		ACEERN
C#CCCC(=O)N1C(=O)CCC1=O	90628211	166014558	/nfs/dbraw/zinc/01/45/58/166014558.db2.gz	ZRFGIZDKCBMDGU-UHFFFAOYSA-N	0	0	179.175	0.075	10	30		ACEERN
C#CC1=CC[C@H](O)[C@@]12O[C@@H]2C#C	255975804	166014569	/nfs/dbraw/zinc/01/45/69/166014569.db2.gz	HBXOVORHSFBUPA-AEJSXWLSSA-N	0	0	160.172	0.081	10	30		ACEERN
C#CC1=CC(=O)C=CC1=O	100183918	166014595	/nfs/dbraw/zinc/01/45/95/166014595.db2.gz	DSWNYIKPLMHHFE-UHFFFAOYSA-N	0	0	132.118	0.254	10	30		ACEERN
C#CC1(C)OCCCO1	39048883	166014598	/nfs/dbraw/zinc/01/45/98/166014598.db2.gz	RMCFIEVYMUTAGQ-UHFFFAOYSA-N	0	0	126.155	0.773	10	30		ACEERN
C#CCC1(OC(N)=O)CCC(=O)CC1	39091155	166014600	/nfs/dbraw/zinc/01/46/00/166014600.db2.gz	MKTFSLMTIJWTGL-UHFFFAOYSA-N	0	0	195.218	0.987	10	30		ACEERN
C#CCC(C)=O	5159445	166014604	/nfs/dbraw/zinc/01/46/04/166014604.db2.gz	ASVQKRFMRKDHTD-UHFFFAOYSA-N	0	0	82.102	0.599	10	30		ACEERN
C#CC1=CC[C@@H](O)[C@@]12O[C@H]2C#C	39060399	166014622	/nfs/dbraw/zinc/01/46/22/166014622.db2.gz	HBXOVORHSFBUPA-UTLUCORTSA-N	0	0	160.172	0.081	10	30		ACEERN
C#CC1=C[C@H](O)C[C@H](O)C1	39049330	166014641	/nfs/dbraw/zinc/01/46/41/166014641.db2.gz	XMYVQIQJRZOTDW-JGVFFNPUSA-N	0	0	138.166	0.062	10	30		ACEERN
C#CCCC(=O)n1ccnc1	34172678	166014646	/nfs/dbraw/zinc/01/46/46/166014646.db2.gz	UZIJPYCEXBOOPU-UHFFFAOYSA-N	0	0	148.165	0.937	10	30		ACEERN
C#CC1=C(C)C(=O)C[C@H](O)C1	34075528	166014652	/nfs/dbraw/zinc/01/46/52/166014652.db2.gz	ZZAFFEKEKLFNKJ-MRVPVSSYSA-N	0	0	150.177	0.660	10	30		ACEERN
C#CC1O[C@H](C)[C@@H](C)O1	39048900	166014822	/nfs/dbraw/zinc/01/48/22/166014822.db2.gz	OSIXJVJSLPNUAS-PHDIDXHHSA-N	0	0	126.155	0.770	10	30		ACEERN
C=C=CC(O)=C1CCOC1=O	39059377	166014868	/nfs/dbraw/zinc/01/48/68/166014868.db2.gz	OPDBXTGEPGENBF-ZCFIWIBFSA-N	0	0	152.149	0.142	10	30		ACEERN
C#CC1=C(C)C(=O)OCC1	39049245	166015067	/nfs/dbraw/zinc/01/50/67/166015067.db2.gz	POVGESNNJPQZLH-UHFFFAOYSA-N	0	0	136.150	0.883	10	30		ACEERN
C#CC1=C[C@@H](O)C[C@H](O)C1	39049335	166015109	/nfs/dbraw/zinc/01/51/09/166015109.db2.gz	XMYVQIQJRZOTDW-HTQZYQBOSA-N	0	0	138.166	0.062	10	30		ACEERN
C#CC1(O)CCC(O)CC1	39049530	166015119	/nfs/dbraw/zinc/01/51/19/166015119.db2.gz	IBUGAQLPTIOAQU-UHFFFAOYSA-N	0	0	140.182	0.286	10	30		ACEERN
C#CCC#N	19432047	166015169	/nfs/dbraw/zinc/01/51/69/166015169.db2.gz	YXIMMMSICIMRFY-UHFFFAOYSA-N	0	0	65.075	0.533	10	30		ACEERN
C#CCC(=O)N(C)CC#C	38948656	166015178	/nfs/dbraw/zinc/01/51/78/166015178.db2.gz	HMXSRQOBTKUDEP-UHFFFAOYSA-N	0	0	135.166	0.101	10	30		ACEERN
C#CCCC(=O)N1CCC(O)CC1	113465968	166015212	/nfs/dbraw/zinc/01/52/12/166015212.db2.gz	GNLVGSPNLZRXGD-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CCC(=O)NC(C)C	26478923	166015258	/nfs/dbraw/zinc/01/52/58/166015258.db2.gz	YANSCHQAEWNSRK-UHFFFAOYSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC1=CC[C@H](O)[C@@]12O[C@H]2C#C	255975805	166015261	/nfs/dbraw/zinc/01/52/61/166015261.db2.gz	HBXOVORHSFBUPA-GUBZILKMSA-N	0	0	160.172	0.081	10	30		ACEERN
C#CCC=O	4658595	166015274	/nfs/dbraw/zinc/01/52/74/166015274.db2.gz	OGQNOIVDVXRWRE-UHFFFAOYSA-N	0	0	68.075	0.209	10	30	endogenous,in-man	ACEERN
C=C=CC(=O)c1cnccn1	51074339	166015290	/nfs/dbraw/zinc/01/52/90/166015290.db2.gz	IAGKKYCXURZGFN-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
C#CCC(CC#C)C(N)=O	3651803	166015350	/nfs/dbraw/zinc/01/53/50/166015350.db2.gz	DQSDTBAABLOVHX-UHFFFAOYSA-N	0	0	135.166	0.135	10	30		ACEERN
C#CCCC(=O)C=C(C)O	39068821	166015408	/nfs/dbraw/zinc/01/54/08/166015408.db2.gz	JPJOLOMJDMZHBY-UHFFFAOYSA-N	0	0	138.166	0.948	10	30		ACEERN
C#CCC#CCO	37632245	166015419	/nfs/dbraw/zinc/01/54/19/166015419.db2.gz	SIEPANZCUNTIDB-UHFFFAOYSA-N	0	0	94.113	0.005	10	30		ACEERN
C=C=CC(O)=C1CCOC1=O	217425366	166015526	/nfs/dbraw/zinc/01/55/26/166015526.db2.gz	OPDBXTGEPGENBF-LURJTMIESA-N	0	0	152.149	0.142	10	30		ACEERN
C#CC1(NC(N)=O)CCCCC1	137628	166015545	/nfs/dbraw/zinc/01/55/45/166015545.db2.gz	VCSOFQZSZGMVHW-UHFFFAOYSA-N	0	0	166.224	0.991	10	30		ACEERN
C#CC(OC(C)=O)OC(C)=O	22002460	166015568	/nfs/dbraw/zinc/01/55/68/166015568.db2.gz	DMJKZMJMXFRIDU-UHFFFAOYSA-N	0	0	156.137	0.072	10	30		ACEERN
C#CCC(CO)(CO)CC#C	38880585	166015661	/nfs/dbraw/zinc/01/56/61/166015661.db2.gz	PEYSXNJKDXMYGZ-UHFFFAOYSA-N	0	0	152.193	0.004	10	30		ACEERN
C#CCCCC=O	34016735	166016272	/nfs/dbraw/zinc/01/62/72/166016272.db2.gz	JIBLCOIURXDOGU-UHFFFAOYSA-N	0	0	96.129	0.989	10	30	in-vitro	ACEERN
C#CCCCC(=O)NCC#C	39074149	166016345	/nfs/dbraw/zinc/01/63/45/166016345.db2.gz	HOOZBKGYGJISDK-UHFFFAOYSA-N	0	0	149.193	0.539	10	30		ACEERN
C#CCCCCS(C)(=O)=O	149227362	166016524	/nfs/dbraw/zinc/01/65/24/166016524.db2.gz	DIGRYAWEQZYRAO-UHFFFAOYSA-N	0	0	160.238	0.835	10	30		ACEERN
C#CCCCCC#CC(N)=O	34179356	166016539	/nfs/dbraw/zinc/01/65/39/166016539.db2.gz	CFOSLXMGHQVUOF-UHFFFAOYSA-N	0	0	149.193	0.669	10	30		ACEERN
C#CCN(C)CC(=O)OCC	50066545	166016677	/nfs/dbraw/zinc/01/66/77/166016677.db2.gz	DREBZTXJXYKWSV-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
C#CCCSC[C@@H]([NH3+])C(=O)[O-]	19424842	166016782	/nfs/dbraw/zinc/01/67/82/166016782.db2.gz	ZBVNJMIOZVZULJ-ZCFIWIBFSA-N	0	0	173.237	0.155	10	30		ACEERN
C#CCCSC[C@H]([NH3+])C(=O)[O-]	19424840	166016906	/nfs/dbraw/zinc/01/69/06/166016906.db2.gz	ZBVNJMIOZVZULJ-LURJTMIESA-N	0	0	173.237	0.155	10	30		ACEERN
C#CCC[C@@H](O)COC	51697046	166016924	/nfs/dbraw/zinc/01/69/24/166016924.db2.gz	LGIYODUGZBHSIX-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C#CCN(C)CC(=O)N1CCCC1	42226778	166017080	/nfs/dbraw/zinc/01/70/80/166017080.db2.gz	CUBMYPZIMUZFIY-UHFFFAOYSA-N	0	0	180.251	0.174	10	30		ACEERN
C#CCN(C)[C@@H](C)C#N	45143987	166017128	/nfs/dbraw/zinc/01/71/28/166017128.db2.gz	ATZZFIDFFHLRHB-ZETCQYMHSA-N	0	0	122.171	0.463	10	30		ACEERN
C#CCN(C)C(=O)CC(C)=O	38864718	166017184	/nfs/dbraw/zinc/01/71/84/166017184.db2.gz	GCPLBVCREKGSPA-UHFFFAOYSA-N	0	0	153.181	0.057	10	30		ACEERN
C#CCN(C)C(=O)OC	34452207	166017355	/nfs/dbraw/zinc/01/73/55/166017355.db2.gz	AMWZYHFOUFLEBJ-UHFFFAOYSA-N	0	0	127.143	0.318	10	30		ACEERN
C#CCN(CC#N)CCC	45092610	166017358	/nfs/dbraw/zinc/01/73/58/166017358.db2.gz	WOEZDERVEYALPT-UHFFFAOYSA-N	0	0	136.198	0.855	10	30		ACEERN
C#CCC[C@@H]1CO1	6744551	166017419	/nfs/dbraw/zinc/01/74/19/166017419.db2.gz	DLZKNEXLEIFZJI-ZCFIWIBFSA-N	0	0	96.129	0.799	10	30	in-vitro	ACEERN
C#CCC[C@H]1CC(=O)N1	34448092	166017438	/nfs/dbraw/zinc/01/74/38/166017438.db2.gz	DPALXVSAOHIBIH-LURJTMIESA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCN(CC)CC#N	45061215	166017461	/nfs/dbraw/zinc/01/74/61/166017461.db2.gz	IOMCDDIMVYYDSZ-UHFFFAOYSA-N	0	0	122.171	0.465	10	30		ACEERN
C#CCCOc1ncccn1	39052628	166017483	/nfs/dbraw/zinc/01/74/83/166017483.db2.gz	MQNQKDMXJFRITO-UHFFFAOYSA-N	0	0	148.165	0.879	10	30		ACEERN
C#CCCSc1nc(N)cc(=O)[nH]1	20433423	166017515	/nfs/dbraw/zinc/01/75/15/166017515.db2.gz	HUHOWZULAHKQPQ-UHFFFAOYSA-N	0	0	195.247	0.468	10	30		ACEERN
C#CCN(CC)CC(=O)OCC	49948279	166017528	/nfs/dbraw/zinc/01/75/28/166017528.db2.gz	CWAJCXCQJJAYFP-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C#CCN(C)C(=O)C1CC1	21417791	166017619	/nfs/dbraw/zinc/01/76/19/166017619.db2.gz	OMXFGYAHLVITQR-UHFFFAOYSA-N	0	0	137.182	0.488	10	30		ACEERN
C#CCN(C)C(=O)c1ccccc1N	59315512	166017853	/nfs/dbraw/zinc/01/78/53/166017853.db2.gz	YXISPEOWJNRAPH-UHFFFAOYSA-N	0	0	188.230	0.974	10	30		ACEERN
C#CCN(C)C(=O)c1cccn1C	14959097	166018122	/nfs/dbraw/zinc/01/81/22/166018122.db2.gz	GPDGFLUBBBVCJX-UHFFFAOYSA-N	0	0	176.219	0.730	10	30		ACEERN
C#CC[N@@H+](CC)C(C)(C)C(=O)[O-]	61176526	166018163	/nfs/dbraw/zinc/01/81/63/166018163.db2.gz	LZTXFFLBWYTFLR-UHFFFAOYSA-N	0	0	169.224	0.805	10	30		ACEERN
C#CCN(C)C[C@@H](C)C#N	42324573	166018219	/nfs/dbraw/zinc/01/82/19/166018219.db2.gz	ZNAYBBMFCOTZHZ-QMMMGPOBSA-N	0	0	136.198	0.711	10	30		ACEERN
C#CCN(C)C(=O)CC	161962658	166018309	/nfs/dbraw/zinc/01/83/09/166018309.db2.gz	LHQQLZIOQONBDJ-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C#CCC[C@@H]1CC(=O)N1	34448091	166018312	/nfs/dbraw/zinc/01/83/12/166018312.db2.gz	DPALXVSAOHIBIH-ZCFIWIBFSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCCOc1nnccc1C#N	39089846	166018316	/nfs/dbraw/zinc/01/83/16/166018316.db2.gz	KJOVEAOLMQWGQE-UHFFFAOYSA-N	0	0	173.175	0.750	10	30		ACEERN
C#CCC[C@H]1CO1	6744559	166018345	/nfs/dbraw/zinc/01/83/45/166018345.db2.gz	DLZKNEXLEIFZJI-LURJTMIESA-N	0	0	96.129	0.799	10	30	in-vitro	ACEERN
C#CCN(CC#C)S(=O)(=O)C1CC1	247979857	166018349	/nfs/dbraw/zinc/01/83/49/166018349.db2.gz	GWZJLUJYMBJIOQ-UHFFFAOYSA-N	0	0	197.259	0.047	10	30		ACEERN
C#CCC[C@H](O)COC	51697047	166018378	/nfs/dbraw/zinc/01/83/78/166018378.db2.gz	LGIYODUGZBHSIX-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C#CCN(C)CC#N	45050381	166018413	/nfs/dbraw/zinc/01/84/13/166018413.db2.gz	IUVFZOHYSFQMMC-UHFFFAOYSA-N	0	0	108.144	0.075	10	30		ACEERN
C#CCN(CC)CC(=O)OC	49947949	166018419	/nfs/dbraw/zinc/01/84/19/166018419.db2.gz	DETNYZSBTCGDQC-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
C#CCN(CC)CCC#N	42324995	166018468	/nfs/dbraw/zinc/01/84/68/166018468.db2.gz	KJUVHJBFQXDONR-UHFFFAOYSA-N	0	0	136.198	0.855	10	30		ACEERN
C#CCN(C)C[C@H](C)C#N	42324570	166018751	/nfs/dbraw/zinc/01/87/51/166018751.db2.gz	ZNAYBBMFCOTZHZ-MRVPVSSYSA-N	0	0	136.198	0.711	10	30		ACEERN
C#CCN(C)[C@H](C)C#N	45143989	166018879	/nfs/dbraw/zinc/01/88/79/166018879.db2.gz	ATZZFIDFFHLRHB-SSDOTTSWSA-N	0	0	122.171	0.463	10	30		ACEERN
C#CCN(CC#N)CC=C	39078097	166018914	/nfs/dbraw/zinc/01/89/14/166018914.db2.gz	CEONFGKARGVPTE-UHFFFAOYSA-N	0	0	134.182	0.631	10	30		ACEERN
C#CCN1C(=O)C[C@@H](C)C1=O	42011848	166019255	/nfs/dbraw/zinc/01/92/55/166019255.db2.gz	JEVQWFGQAPRKKV-ZCFIWIBFSA-N	0	0	151.165	0.015	10	30		ACEERN
C#CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	101163943	166019258	/nfs/dbraw/zinc/01/92/58/166019258.db2.gz	QLYIQGHYFPKJMV-DTORHVGOSA-N	0	0	189.214	0.571	10	30		ACEERN
C#CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O	41634733	166019273	/nfs/dbraw/zinc/01/92/73/166019273.db2.gz	MMCLTIDOGGGNKX-RKDXNWHRSA-N	0	0	191.230	0.795	10	30		ACEERN
C#CCN1C(=O)[C@H]2C=C[C@@H]1C2	39079715	166019300	/nfs/dbraw/zinc/01/93/00/166019300.db2.gz	GLLMXHHDLSINQW-JGVFFNPUSA-N	0	0	147.177	0.407	10	30		ACEERN
C#CCNC=CC(=O)C(F)(F)F	100037525	166019377	/nfs/dbraw/zinc/01/93/77/166019377.db2.gz	JIRICWGGCSTCBX-HYXAFXHYSA-N	0	0	177.125	0.854	10	30		ACEERN
C#CCN1C(=O)C[C@H]1C	39073717	166019464	/nfs/dbraw/zinc/01/94/64/166019464.db2.gz	SLUPRMPJLSHGKS-ZCFIWIBFSA-N	0	0	123.155	0.240	10	30		ACEERN
C#CCN1C(=O)c2ccccc2[C@@H]1O	34384136	166019467	/nfs/dbraw/zinc/01/94/67/166019467.db2.gz	ZTKUFTIOAQEWGQ-JTQLQIEISA-N	0	0	187.198	0.767	10	30		ACEERN
C#CCN1C(=O)CCCCC1=O	42338925	166019491	/nfs/dbraw/zinc/01/94/91/166019491.db2.gz	IJRZPAWJTODRJA-UHFFFAOYSA-N	0	0	165.192	0.549	10	30		ACEERN
C#CCN1CC(OCC)=CC1=O	142257	166019540	/nfs/dbraw/zinc/01/95/40/166019540.db2.gz	BUSWJPLDYFECRI-UHFFFAOYSA-N	0	0	165.192	0.382	10	30		ACEERN
C#CCN(N)c1ccccc1	26658108	166019611	/nfs/dbraw/zinc/01/96/11/166019611.db2.gz	GFNHKBZYMVVNON-UHFFFAOYSA-N	0	0	146.193	1.000	10	30		ACEERN
C#CCN(CC=C)C(C)=O	34609326	166019617	/nfs/dbraw/zinc/01/96/17/166019617.db2.gz	ICJJCKPLFWXRQA-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
C#CCN1C(=O)CCCC1=O	41654627	166019633	/nfs/dbraw/zinc/01/96/33/166019633.db2.gz	RKKKXHLLUBKESV-UHFFFAOYSA-N	0	0	151.165	0.159	10	30		ACEERN
C#CCN1C=CCC(C(N)=O)=C1	95922060	166019946	/nfs/dbraw/zinc/01/99/46/166019946.db2.gz	GBDITIRAKUKRPP-UHFFFAOYSA-N	0	0	162.192	0.208	10	30		ACEERN
C#CCN1CCC(=O)[C@H](C)C1	49693758	166019988	/nfs/dbraw/zinc/01/99/88/166019988.db2.gz	BYUNPBRUIRBDPY-MRVPVSSYSA-N	0	0	151.209	0.531	10	30		ACEERN
C#CCN1C(=O)c2cccnc2C1=O	42011846	166020021	/nfs/dbraw/zinc/02/00/21/166020021.db2.gz	JXVVBGHNWYWZFI-UHFFFAOYSA-N	0	0	186.170	0.311	10	30		ACEERN
C#CCN1C(=O)c2ccccc2[C@H]1O	34384135	166020064	/nfs/dbraw/zinc/02/00/64/166020064.db2.gz	ZTKUFTIOAQEWGQ-SNVBAGLBSA-N	0	0	187.198	0.767	10	30		ACEERN
C#CCN1CCC(=O)[C@@H](C)C1	49693759	166020073	/nfs/dbraw/zinc/02/00/73/166020073.db2.gz	BYUNPBRUIRBDPY-QMMMGPOBSA-N	0	0	151.209	0.531	10	30		ACEERN
C#CCN1CCC(=O)C[C@@H]1C	49712842	166020102	/nfs/dbraw/zinc/02/01/02/166020102.db2.gz	LSOJEZXJSKKSJI-QMMMGPOBSA-N	0	0	151.209	0.673	10	30		ACEERN
C#CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	2003204	166020111	/nfs/dbraw/zinc/02/01/11/166020111.db2.gz	QLYIQGHYFPKJMV-RKDXNWHRSA-N	0	0	189.214	0.571	10	30		ACEERN
C#CCN1C(=O)CC2(CCCC2)C1=O	5178315	166020157	/nfs/dbraw/zinc/02/01/57/166020157.db2.gz	FAISTMNDMCILQH-UHFFFAOYSA-N	0	0	191.230	0.939	10	30		ACEERN
C#CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	101163945	166020297	/nfs/dbraw/zinc/02/02/97/166020297.db2.gz	QLYIQGHYFPKJMV-IUCAKERBSA-N	0	0	189.214	0.571	10	30		ACEERN
C#CCNC(=O)C1(C#N)CCCC1	44293165	166020647	/nfs/dbraw/zinc/02/06/47/166020647.db2.gz	FGWXGLNUPRYHRI-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
C#CCNC(=O)C1CC1	41634831	166020767	/nfs/dbraw/zinc/02/07/67/166020767.db2.gz	FYDSENXDPXGXEX-UHFFFAOYSA-N	0	0	123.155	0.146	10	30		ACEERN
C#CCNC(=O)C1CCC1	41634849	166020769	/nfs/dbraw/zinc/02/07/69/166020769.db2.gz	PZGFFFUIWOKYHN-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C#CCNC(=O)CC1CC1	47846302	166020786	/nfs/dbraw/zinc/02/07/86/166020786.db2.gz	WGVOHSKAAVQANV-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C#CCNC(=O)C1CCOCC1	41635041	166020798	/nfs/dbraw/zinc/02/07/98/166020798.db2.gz	GYRLRWAYTDKHKQ-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C#CCNC(=O)CC(C)C	41634839	166020818	/nfs/dbraw/zinc/02/08/18/166020818.db2.gz	RZCXLBBGSUKRHG-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
C#CCNC(=O)CCSC	41634805	166020838	/nfs/dbraw/zinc/02/08/38/166020838.db2.gz	JLTKTAWTRFOJQW-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
C#CCNC(=O)c1cc(C)nn1C	34902969	166021207	/nfs/dbraw/zinc/02/12/07/166021207.db2.gz	BIQSBWRDZSVJCZ-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C#CCNC(=O)c1ccc(=O)oc1	41634811	166021287	/nfs/dbraw/zinc/02/12/87/166021287.db2.gz	VMTPOMMDNACEKF-UHFFFAOYSA-N	0	0	177.159	0.003	10	30		ACEERN
C#CC[NH2+]C1CCC(C(=O)[O-])CC1	37472087	166021351	/nfs/dbraw/zinc/02/13/51/166021351.db2.gz	VNXOMKVZNJMHHT-UHFFFAOYSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CCNC(=O)c1cccc(N)c1C	40308594	166021385	/nfs/dbraw/zinc/02/13/85/166021385.db2.gz	ZCNBKIUEGLRFFJ-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
C#CCNC(=O)c1ccc(N)cc1F	43571046	166021393	/nfs/dbraw/zinc/02/13/93/166021393.db2.gz	HWFCITCAYDOJLL-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CC[NH2+]C1(C(=O)[O-])CCC1	52140546	166021528	/nfs/dbraw/zinc/02/15/28/166021528.db2.gz	UIMYPYFFJLMZGD-UHFFFAOYSA-N	0	0	153.181	0.217	10	30		ACEERN
C#CCNC(=O)c1cc(F)ccc1N	34959024	166021533	/nfs/dbraw/zinc/02/15/33/166021533.db2.gz	CXDKDGXYBOTRDN-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CCNC(=O)c1ccc2c[nH]nc2c1	60393846	166021548	/nfs/dbraw/zinc/02/15/48/166021548.db2.gz	BRIBBAVCCYRNKA-UHFFFAOYSA-N	0	0	199.213	0.926	10	30		ACEERN
C#CCNC(=O)c1ccc(N)c(F)c1	54412923	166021568	/nfs/dbraw/zinc/02/15/68/166021568.db2.gz	WCASFXUWACKCRF-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CCNC1(C(=O)OC)CCC1	52140549	166021576	/nfs/dbraw/zinc/02/15/76/166021576.db2.gz	IGVUUJKLUFXBOD-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCNC1(C#N)CCOCC1	51963102	166021589	/nfs/dbraw/zinc/02/15/89/166021589.db2.gz	SEEQVFXVGGEXHJ-UHFFFAOYSA-N	0	0	164.208	0.282	10	30		ACEERN
C#CCNC(=O)c1cc(N)cnc1C	40308617	166021608	/nfs/dbraw/zinc/02/16/08/166021608.db2.gz	NDEJAQHLIQVCSS-UHFFFAOYSA-N	0	0	189.218	0.335	10	30		ACEERN
C#CCNC1(C#N)CCSCC1	51963183	166021631	/nfs/dbraw/zinc/02/16/31/166021631.db2.gz	GQEPSYXSSCYMAA-UHFFFAOYSA-N	0	0	180.276	0.999	10	30		ACEERN
C#CCNC1=CC(=O)CC1	100943548	166021637	/nfs/dbraw/zinc/02/16/37/166021637.db2.gz	HJXZGBJYSNGYTP-UHFFFAOYSA-N	0	0	135.166	0.456	10	30		ACEERN
C#CCNC(=O)c1cc(N)cc(N)c1	40308622	166021717	/nfs/dbraw/zinc/02/17/17/166021717.db2.gz	PSFVHTNAFMQMAL-UHFFFAOYSA-N	0	0	189.218	0.214	10	30		ACEERN
C#CCNC(=O)c1c(C)cccc1N	40308598	166021792	/nfs/dbraw/zinc/02/17/92/166021792.db2.gz	QMNUINFZWHNCMJ-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
C#CCNCC(=C)Cl	37488970	166021838	/nfs/dbraw/zinc/02/18/38/166021838.db2.gz	AZBXHSWVZNFCGB-UHFFFAOYSA-N	0	0	129.590	0.962	10	30		ACEERN
C#CCNCC(=O)OCCCC	37394284	166021879	/nfs/dbraw/zinc/02/18/79/166021879.db2.gz	DCEGDGCSSFOBLJ-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
C#CCNC(=O)c1ccc(F)c(N)c1	40308599	166021990	/nfs/dbraw/zinc/02/19/90/166021990.db2.gz	SKJSLTIEKNFKHN-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CC[NH2+]CCCC(=O)[O-]	19516918	166022005	/nfs/dbraw/zinc/02/20/05/166022005.db2.gz	IIXVNFSJEBFUCP-UHFFFAOYSA-N	0	0	141.170	0.074	10	30		ACEERN
C#CCNC(=O)c1sccc1N	40308634	166022022	/nfs/dbraw/zinc/02/20/22/166022022.db2.gz	DZOZKFBHTRPRRK-UHFFFAOYSA-N	0	0	180.232	0.693	10	30		ACEERN
C#CCNC(=O)c1c(C)n[nH]c1C	36164595	166022106	/nfs/dbraw/zinc/02/21/06/166022106.db2.gz	ZCAJZTCYMMIXOC-UHFFFAOYSA-N	0	0	177.207	0.390	10	30		ACEERN
C#CCNC(=O)c1cccn1CC	42011811	166022191	/nfs/dbraw/zinc/02/21/91/166022191.db2.gz	WAIFBLDKXAIOOC-UHFFFAOYSA-N	0	0	176.219	0.871	10	30		ACEERN
C#CCNC(=O)c1ccc(O)cc1	19836533	166022271	/nfs/dbraw/zinc/02/22/71/166022271.db2.gz	AANYPMLXADELAZ-UHFFFAOYSA-N	0	0	175.187	0.755	10	30		ACEERN
C#CCNC(=S)OCC	34566735	166022369	/nfs/dbraw/zinc/02/23/69/166022369.db2.gz	BXOXKASFQBAUOL-UHFFFAOYSA-N	0	0	143.211	0.531	10	30		ACEERN
C#CCNC(=O)c1cc(N)cn1CC	40308608	166022442	/nfs/dbraw/zinc/02/24/42/166022442.db2.gz	AEDVLSLQVAUONY-UHFFFAOYSA-N	0	0	191.234	0.453	10	30		ACEERN
C#CCNC1(C#N)CCC1	51963086	166022459	/nfs/dbraw/zinc/02/24/59/166022459.db2.gz	YZFLCGNTLYHISS-UHFFFAOYSA-N	0	0	134.182	0.655	10	30		ACEERN
C#CCNC(=O)c1cc(C)nn1CC	35956216	166022483	/nfs/dbraw/zinc/02/24/83/166022483.db2.gz	DIOXMROLRIVFFN-UHFFFAOYSA-N	0	0	191.234	0.574	10	30		ACEERN
C#CCNC(=O)c1csc(N)n1	55185188	166022519	/nfs/dbraw/zinc/02/25/19/166022519.db2.gz	GERZQIBSCYCPAC-UHFFFAOYSA-N	0	0	181.220	0.088	10	30		ACEERN
C#CCNC(=O)c1ccc(N)cc1N	40308621	166022555	/nfs/dbraw/zinc/02/25/55/166022555.db2.gz	YVQRHVIWWDLBRW-UHFFFAOYSA-N	0	0	189.218	0.214	10	30		ACEERN
C#CCNC(=O)c1cc(N)ccc1C	41032159	166022572	/nfs/dbraw/zinc/02/25/72/166022572.db2.gz	GDDCLATVEFDABB-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
C#CCNCC(=O)OC(C)C	43446076	166022612	/nfs/dbraw/zinc/02/26/12/166022612.db2.gz	QQTAXBCCYYHEAK-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCNC(=O)c1ccc[nH]1	14959093	166022617	/nfs/dbraw/zinc/02/26/17/166022617.db2.gz	AXGVGNDEKWILLM-UHFFFAOYSA-N	0	0	148.165	0.378	10	30	in-vivo	ACEERN
C#CCNC(=O)c1cc(N)ccc1F	40308605	166022773	/nfs/dbraw/zinc/02/27/73/166022773.db2.gz	PJKSYQDTCBTSTC-UHFFFAOYSA-N	0	0	192.193	0.771	10	30		ACEERN
C#CCNC(C)(C)C#N	50682765	166022791	/nfs/dbraw/zinc/02/27/91/166022791.db2.gz	NSKDHPIHMPGTGP-UHFFFAOYSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCNC(=O)c1cccc(C)c1N	40308596	166022942	/nfs/dbraw/zinc/02/29/42/166022942.db2.gz	NTBNUIVJADEARS-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
C#CCNC(=O)c1ccnc(F)c1	41038875	166023086	/nfs/dbraw/zinc/02/30/86/166023086.db2.gz	FFMUBNSBEHNFAI-UHFFFAOYSA-N	0	0	178.166	0.584	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2	41634896	166023158	/nfs/dbraw/zinc/02/31/58/166023158.db2.gz	UKYAJWROTDTYEP-UTLUCORTSA-N	0	0	175.231	0.948	10	30		ACEERN
C#CCNC(=O)c1cnoc1C	39113152	166023181	/nfs/dbraw/zinc/02/31/81/166023181.db2.gz	HEHBVCFXGCXEQM-UHFFFAOYSA-N	0	0	164.164	0.346	10	30		ACEERN
C#CC[NH2+]C1(C(=O)[O-])CCSCC1	41731398	166023231	/nfs/dbraw/zinc/02/32/31/166023231.db2.gz	WUSSBISXRXLQSA-UHFFFAOYSA-N	0	0	199.275	0.560	10	30		ACEERN
C#CCN[C@@H](C#N)[C@H]1CCOC1	51962744	166023413	/nfs/dbraw/zinc/02/34/13/166023413.db2.gz	HALPJZGGGRULTF-IUCAKERBSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CCN[C@@H](C#N)C1CC1	51963197	166023501	/nfs/dbraw/zinc/02/35/01/166023501.db2.gz	JMGPFKZFFHVZCC-QMMMGPOBSA-N	0	0	134.182	0.511	10	30		ACEERN
C#CCN[C@@H](C)CC#N	37871061	166023584	/nfs/dbraw/zinc/02/35/84/166023584.db2.gz	YIOSIWZUUIZZEQ-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCN[C@@H](C#N)c1cnn(C)c1	51963040	166023647	/nfs/dbraw/zinc/02/36/47/166023647.db2.gz	SYDDVBQBBLEYAP-VIFPVBQESA-N	0	0	174.207	0.208	10	30		ACEERN
C#CCNCc1ccoc1C(=O)OC	35054741	166023714	/nfs/dbraw/zinc/02/37/14/166023714.db2.gz	KJTYOTAZZZINJU-UHFFFAOYSA-N	0	0	193.202	0.789	10	30		ACEERN
C#CCNC[C@H](C)C#N	36667901	166023736	/nfs/dbraw/zinc/02/37/36/166023736.db2.gz	KALLXPUDBDTDRF-SSDOTTSWSA-N	0	0	122.171	0.369	10	30		ACEERN
C#CCN[C@@H](CC)CC#N	36678204	166023874	/nfs/dbraw/zinc/02/38/74/166023874.db2.gz	FTCOWVWSUTVDKH-QMMMGPOBSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CCN[C@@H](C)c1cc[nH]n1	37906299	166023902	/nfs/dbraw/zinc/02/39/02/166023902.db2.gz	PUFGZEFAVKGQQP-ZETCQYMHSA-N	0	0	149.197	0.694	10	30		ACEERN
C#CCNCc1cc(C)no1	39112817	166023965	/nfs/dbraw/zinc/02/39/65/166023965.db2.gz	FNUWUHCKDQEZRY-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
C#CCN[C@@H](C#N)CC	43539055	166024047	/nfs/dbraw/zinc/02/40/47/166024047.db2.gz	ODBMFCVJOWRPIK-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCN[C@@H](C#N)c1cccnc1	51962931	166024061	/nfs/dbraw/zinc/02/40/61/166024061.db2.gz	WQBYXBWYULKFGV-JTQLQIEISA-N	0	0	171.203	0.869	10	30		ACEERN
C#CCNCc1ccc(C(=O)OC)o1	34994130	166024122	/nfs/dbraw/zinc/02/41/22/166024122.db2.gz	BMDMCHMVCCSKCJ-UHFFFAOYSA-N	0	0	193.202	0.789	10	30		ACEERN
C#CCN[C@@H](C)C(=O)OCC	43637502	166024212	/nfs/dbraw/zinc/02/42/12/166024212.db2.gz	WGUWQJFNGGYCDN-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCNCc1cc(C)on1	49857797	166024214	/nfs/dbraw/zinc/02/42/14/166024214.db2.gz	SYFIGEHIBHGLCJ-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
C#CCNCc1ncc(Cl)n1C	36804762	166024256	/nfs/dbraw/zinc/02/42/56/166024256.db2.gz	FEXLTAXZDDZPHL-UHFFFAOYSA-N	0	0	183.642	0.796	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])C1CCOCC1	52179380	166024262	/nfs/dbraw/zinc/02/42/62/166024262.db2.gz	NPHVQSSMQMUCBD-SECBINFHSA-N	0	0	197.234	0.089	10	30		ACEERN
C#CCNCc1cc[nH]n1	36899938	166024306	/nfs/dbraw/zinc/02/43/06/166024306.db2.gz	VURXIGKTQUYLPG-UHFFFAOYSA-N	0	0	135.170	0.133	10	30		ACEERN
C#CCNCc1ccncn1	54788518	166024332	/nfs/dbraw/zinc/02/43/32/166024332.db2.gz	KRJQGCAKWHHCKK-UHFFFAOYSA-N	0	0	147.181	0.199	10	30		ACEERN
C#CCN[C@@H](C)C#N	43513963	166024376	/nfs/dbraw/zinc/02/43/76/166024376.db2.gz	NZVANVPRQZUJGW-LURJTMIESA-N	0	0	108.144	0.121	10	30		ACEERN
C#CCN[C@@H](C#N)CCC	51962986	166024397	/nfs/dbraw/zinc/02/43/97/166024397.db2.gz	PSXDRQPRWNXXKJ-MRVPVSSYSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CC[NH2+][C@@H](C(=O)[O-])C1CCCC1	51963696	166024419	/nfs/dbraw/zinc/02/44/19/166024419.db2.gz	FRCGZJVHINFRLZ-SECBINFHSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CCNCc1cscn1	40421020	166024486	/nfs/dbraw/zinc/02/44/86/166024486.db2.gz	CBDJWNVOGSFCSI-UHFFFAOYSA-N	0	0	152.222	0.866	10	30		ACEERN
C#CCN[C@@H](C#N)C1CCOCC1	52178967	166024812	/nfs/dbraw/zinc/02/48/12/166024812.db2.gz	CRDILYZZGWDXCU-JTQLQIEISA-N	0	0	178.235	0.528	10	30		ACEERN
C#CCNCc1ncccn1	54458754	166024915	/nfs/dbraw/zinc/02/49/15/166024915.db2.gz	YPUUTZBNBBHQER-UHFFFAOYSA-N	0	0	147.181	0.199	10	30		ACEERN
C#CCNCc1nc(C)no1	52684433	166024984	/nfs/dbraw/zinc/02/49/84/166024984.db2.gz	BSVZTLHQXKWEGK-UHFFFAOYSA-N	0	0	151.169	0.101	10	30		ACEERN
C#CCNCc1csnn1	36901791	166024990	/nfs/dbraw/zinc/02/49/90/166024990.db2.gz	UVOKJSSUBWCDJB-UHFFFAOYSA-N	0	0	153.210	0.261	10	30		ACEERN
C#CCNCc1nccn1C	36804763	166025016	/nfs/dbraw/zinc/02/50/16/166025016.db2.gz	IXAYBJXPTPWHLS-UHFFFAOYSA-N	0	0	149.197	0.143	10	30		ACEERN
C#CC[NH2+][C@@H](C)CC(=O)[O-]	35747456	166025033	/nfs/dbraw/zinc/02/50/33/166025033.db2.gz	QXSPAVWXDJWSEU-LURJTMIESA-N	0	0	141.170	0.072	10	30		ACEERN
C#CCNCc1nccn1CC	51920652	166025045	/nfs/dbraw/zinc/02/50/45/166025045.db2.gz	PKYMKACSDVICQU-UHFFFAOYSA-N	0	0	163.224	0.626	10	30		ACEERN
C#CCNCc1cnc(C)cn1	61321012	166025142	/nfs/dbraw/zinc/02/51/42/166025142.db2.gz	UYDKBFVKRWFQKO-UHFFFAOYSA-N	0	0	161.208	0.508	10	30		ACEERN
C#CCNCc1ccc([N+](=O)[O-])o1	37184843	166025152	/nfs/dbraw/zinc/02/51/52/166025152.db2.gz	YLTHRHMZYHNJCY-UHFFFAOYSA-N	0	0	180.163	0.911	10	30		ACEERN
C#CCN[C@@H](C#N)C(C)C	51962872	166025306	/nfs/dbraw/zinc/02/53/06/166025306.db2.gz	SSRJRDOFDLUVFR-QMMMGPOBSA-N	0	0	136.198	0.757	10	30		ACEERN
C#CCNCc1ccnc(C)n1	50521963	166025415	/nfs/dbraw/zinc/02/54/15/166025415.db2.gz	OXUXLCYHCVSZDU-UHFFFAOYSA-N	0	0	161.208	0.508	10	30		ACEERN
C#CCNCc1cccnc1C#N	61656762	166025629	/nfs/dbraw/zinc/02/56/29/166025629.db2.gz	QOZLENTYZVZYKZ-UHFFFAOYSA-N	0	0	171.203	0.676	10	30		ACEERN
C#CCNCc1c[nH]c(C)n1	54797672	166025638	/nfs/dbraw/zinc/02/56/38/166025638.db2.gz	LQUXUENTFHHEGE-UHFFFAOYSA-N	0	0	149.197	0.441	10	30		ACEERN
C#CCNCc1ncc[nH]1	49714447	166025651	/nfs/dbraw/zinc/02/56/51/166025651.db2.gz	XUGSYPOADAPZPW-UHFFFAOYSA-N	0	0	135.170	0.133	10	30		ACEERN
C#CCN[C@@H](CC(C)C)C(=O)OC	49826262	166025664	/nfs/dbraw/zinc/02/56/64/166025664.db2.gz	ZJQFJTYUNCOTPI-VIFPVBQESA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCNCc1c[nH]cn1	54762837	166025679	/nfs/dbraw/zinc/02/56/79/166025679.db2.gz	MEIQVBHWZOQRRG-UHFFFAOYSA-N	0	0	135.170	0.133	10	30		ACEERN
C#CCN[C@@](C)(C#N)CC	51963019	166025942	/nfs/dbraw/zinc/02/59/42/166025942.db2.gz	KWAYKHMYMNYZFV-MRVPVSSYSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1CCOC1	51962742	166025946	/nfs/dbraw/zinc/02/59/46/166025946.db2.gz	HALPJZGGGRULTF-RKDXNWHRSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CCN[C@H]1CCC[C@@H]1C#N	54822708	166025953	/nfs/dbraw/zinc/02/59/53/166025953.db2.gz	VSYSURQWKUJDAS-BDAKNGLRSA-N	0	0	148.209	0.901	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCSC1	41730557	166025970	/nfs/dbraw/zinc/02/59/70/166025970.db2.gz	SWDYXEVWCMHCRA-MRVPVSSYSA-N	0	0	185.248	0.170	10	30		ACEERN
C#CCN[C@H](C)C(=O)OCC	43637500	166025983	/nfs/dbraw/zinc/02/59/83/166025983.db2.gz	WGUWQJFNGGYCDN-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CCN[C@](C)(C#N)CC	51963017	166026074	/nfs/dbraw/zinc/02/60/74/166026074.db2.gz	KWAYKHMYMNYZFV-QMMMGPOBSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])C1CCOCC1	52179378	166026107	/nfs/dbraw/zinc/02/61/07/166026107.db2.gz	NPHVQSSMQMUCBD-VIFPVBQESA-N	0	0	197.234	0.089	10	30		ACEERN
C#CCN[C@@]1(C#N)CCN(C2CC2)C1	61991139	166026143	/nfs/dbraw/zinc/02/61/43/166026143.db2.gz	PMGJBTUTRNEXMI-LLVKDONJSA-N	0	0	189.262	0.340	10	30		ACEERN
C#CCN[C@H](C)c1cc[nH]n1	37906300	166026210	/nfs/dbraw/zinc/02/62/10/166026210.db2.gz	PUFGZEFAVKGQQP-SSDOTTSWSA-N	0	0	149.197	0.694	10	30		ACEERN
C#CCN[C@](C)(C#N)C1CC1	51962815	166026281	/nfs/dbraw/zinc/02/62/81/166026281.db2.gz	SVSUHUJPGUYQTA-SECBINFHSA-N	0	0	148.209	0.901	10	30		ACEERN
C#CC[NH2+][C@@](C)(CCOC)C(=O)[O-]	45020733	166026288	/nfs/dbraw/zinc/02/62/88/166026288.db2.gz	CEYVURNLRDDZBZ-VIFPVBQESA-N	0	0	185.223	0.089	10	30		ACEERN
C#CCN[C@](C)(C(=O)OC)C(C)C	52883941	166026356	/nfs/dbraw/zinc/02/63/56/166026356.db2.gz	LREUOTVSLBJOGN-JTQLQIEISA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCN[C@H](CC(C)C)C(=O)OC	49826264	166026367	/nfs/dbraw/zinc/02/63/67/166026367.db2.gz	ZJQFJTYUNCOTPI-SECBINFHSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CC[NH2+][C@H](C(=O)[O-])C1CCCC1	51963694	166026391	/nfs/dbraw/zinc/02/63/91/166026391.db2.gz	FRCGZJVHINFRLZ-VIFPVBQESA-N	0	0	181.235	0.853	10	30		ACEERN
C#CCN[C@H](C#N)CCC	51962984	166026540	/nfs/dbraw/zinc/02/65/40/166026540.db2.gz	PSXDRQPRWNXXKJ-QMMMGPOBSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CC[NH2+][C@H](C)CC(=O)[O-]	35747457	166026576	/nfs/dbraw/zinc/02/65/76/166026576.db2.gz	QXSPAVWXDJWSEU-ZCFIWIBFSA-N	0	0	141.170	0.072	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1CCOC1	51962746	166026697	/nfs/dbraw/zinc/02/66/97/166026697.db2.gz	HALPJZGGGRULTF-DTWKUNHWSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CCN[C@@]1(C#N)CCN(C(C)C)C1	51963251	166026737	/nfs/dbraw/zinc/02/67/37/166026737.db2.gz	IHBCSJAZRIXAGK-LLVKDONJSA-N	0	0	191.278	0.586	10	30		ACEERN
C#CCN[C@]1(C#N)CCN(C2CC2)C1	61991138	166026742	/nfs/dbraw/zinc/02/67/42/166026742.db2.gz	PMGJBTUTRNEXMI-NSHDSACASA-N	0	0	189.262	0.340	10	30		ACEERN
C#CCN[C@](C)(C#N)COC	53198979	166026751	/nfs/dbraw/zinc/02/67/51/166026751.db2.gz	KNHGXIHVLGJEJT-MRVPVSSYSA-N	0	0	152.197	0.138	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCCSC1	61572534	166026759	/nfs/dbraw/zinc/02/67/59/166026759.db2.gz	DOKWKMMMMOZQGZ-VIFPVBQESA-N	0	0	199.275	0.560	10	30		ACEERN
C#CC[NH2+][C@@H]1CCC[C@H](C(=O)[O-])C1	70502185	166026781	/nfs/dbraw/zinc/02/67/81/166026781.db2.gz	IHQNIQNKKBLKQR-DTWKUNHWSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CCN[C@H](C#N)C1CCOCC1	52178969	166026783	/nfs/dbraw/zinc/02/67/83/166026783.db2.gz	CRDILYZZGWDXCU-SNVBAGLBSA-N	0	0	178.235	0.528	10	30		ACEERN
C#CC[NH2+][C@@H]1CCC[C@@H](C(=O)[O-])C1	70502189	166026814	/nfs/dbraw/zinc/02/68/14/166026814.db2.gz	IHQNIQNKKBLKQR-RKDXNWHRSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CC[NH2+][C@@](C)(C(=O)[O-])C(C)C	52883940	166026845	/nfs/dbraw/zinc/02/68/45/166026845.db2.gz	KODLHBMOLCGYHS-SECBINFHSA-N	0	0	169.224	0.709	10	30		ACEERN
C#CCN[C@@]1(C(=O)OC)CCSC1	51964564	166026906	/nfs/dbraw/zinc/02/69/06/166026906.db2.gz	LZROQQMAXKARHN-VIFPVBQESA-N	0	0	199.275	0.258	10	30		ACEERN
C#CCNc1ccc(C(=O)OC)nn1	50522620	166026914	/nfs/dbraw/zinc/02/69/14/166026914.db2.gz	JMZFESNAVWMYFX-UHFFFAOYSA-N	0	0	191.190	0.308	10	30		ACEERN
C#CCN[C@@]1(C#N)CCSC1	51962609	166026922	/nfs/dbraw/zinc/02/69/22/166026922.db2.gz	OUQJZGIXMTUYIT-MRVPVSSYSA-N	0	0	166.249	0.608	10	30		ACEERN
C#CC[NH2+][C@](C)(C(=O)[O-])C(C)C	52883939	166026943	/nfs/dbraw/zinc/02/69/43/166026943.db2.gz	KODLHBMOLCGYHS-VIFPVBQESA-N	0	0	169.224	0.709	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)CCSC1	51964566	166026970	/nfs/dbraw/zinc/02/69/70/166026970.db2.gz	LZROQQMAXKARHN-SECBINFHSA-N	0	0	199.275	0.258	10	30		ACEERN
C#CCN[C@]1(C#N)CCN(C(C)C)C1	51963250	166026973	/nfs/dbraw/zinc/02/69/73/166026973.db2.gz	IHBCSJAZRIXAGK-NSHDSACASA-N	0	0	191.278	0.586	10	30		ACEERN
C#CCN[C@]1(C#N)CN2CCC1CC2	51963046	166027028	/nfs/dbraw/zinc/02/70/28/166027028.db2.gz	CLMWAJHJHWRGAP-LLVKDONJSA-N	0	0	189.262	0.197	10	30		ACEERN
C#CCN[C@@](C)(C#N)C1CC1	51962817	166027150	/nfs/dbraw/zinc/02/71/50/166027150.db2.gz	SVSUHUJPGUYQTA-VIFPVBQESA-N	0	0	148.209	0.901	10	30		ACEERN
C#CCN[C@H](C#N)CC	43539054	166027163	/nfs/dbraw/zinc/02/71/63/166027163.db2.gz	ODBMFCVJOWRPIK-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CCSC1	41730561	166027191	/nfs/dbraw/zinc/02/71/91/166027191.db2.gz	SWDYXEVWCMHCRA-QMMMGPOBSA-N	0	0	185.248	0.170	10	30		ACEERN
C#CCN[C@]1(C#N)CCSC1	51962607	166027267	/nfs/dbraw/zinc/02/72/67/166027267.db2.gz	OUQJZGIXMTUYIT-QMMMGPOBSA-N	0	0	166.249	0.608	10	30		ACEERN
C#CCN[C@@]1(C#N)CN2CCC1CC2	51963047	166027283	/nfs/dbraw/zinc/02/72/83/166027283.db2.gz	CLMWAJHJHWRGAP-NSHDSACASA-N	0	0	189.262	0.197	10	30		ACEERN
C#CCN[C@@H]1CCC[C@H]1C#N	54822709	166027347	/nfs/dbraw/zinc/02/73/47/166027347.db2.gz	VSYSURQWKUJDAS-DTWKUNHWSA-N	0	0	148.209	0.901	10	30		ACEERN
C#CCN[C@@](C)(C(=O)OC)C(C)C	52883942	166027415	/nfs/dbraw/zinc/02/74/15/166027415.db2.gz	LREUOTVSLBJOGN-SNVBAGLBSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCN[C@H](C#N)C1CC1	51963198	166027446	/nfs/dbraw/zinc/02/74/46/166027446.db2.gz	JMGPFKZFFHVZCC-MRVPVSSYSA-N	0	0	134.182	0.511	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCSC1	61590478	166027471	/nfs/dbraw/zinc/02/74/71/166027471.db2.gz	PGFSZOJMIWMLOK-SECBINFHSA-N	0	0	180.276	0.999	10	30		ACEERN
C#CCN[C@H](C)CC#N	37871062	166027513	/nfs/dbraw/zinc/02/75/13/166027513.db2.gz	YIOSIWZUUIZZEQ-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCN[C@]1(C#N)CCCSC1	61590477	166027538	/nfs/dbraw/zinc/02/75/38/166027538.db2.gz	PGFSZOJMIWMLOK-VIFPVBQESA-N	0	0	180.276	0.999	10	30		ACEERN
C#CCN[C@H](C)C#N	43513964	166027576	/nfs/dbraw/zinc/02/75/76/166027576.db2.gz	NZVANVPRQZUJGW-ZCFIWIBFSA-N	0	0	108.144	0.121	10	30		ACEERN
C#CCN[C@H](C#N)c1cnn(C)c1	51963039	166027586	/nfs/dbraw/zinc/02/75/86/166027586.db2.gz	SYDDVBQBBLEYAP-SECBINFHSA-N	0	0	174.207	0.208	10	30		ACEERN
C#CCN[C@@H]1CCC[C@@H]1C#N	54822707	166027588	/nfs/dbraw/zinc/02/75/88/166027588.db2.gz	VSYSURQWKUJDAS-RKDXNWHRSA-N	0	0	148.209	0.901	10	30		ACEERN
C#CCN[C@@](C)(C#N)COC	53198978	166027610	/nfs/dbraw/zinc/02/76/10/166027610.db2.gz	KNHGXIHVLGJEJT-QMMMGPOBSA-N	0	0	152.197	0.138	10	30		ACEERN
C#CC[NH2+][C@H]1CCC[C@H](C(=O)[O-])C1	70502187	166027618	/nfs/dbraw/zinc/02/76/18/166027618.db2.gz	IHQNIQNKKBLKQR-IUCAKERBSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CC[NH2+][C@H]1CCC[C@@H](C(=O)[O-])C1	70502191	166027701	/nfs/dbraw/zinc/02/77/01/166027701.db2.gz	IHQNIQNKKBLKQR-BDAKNGLRSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CCN[C@H](CC)CC#N	36678205	166027715	/nfs/dbraw/zinc/02/77/15/166027715.db2.gz	FTCOWVWSUTVDKH-MRVPVSSYSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CCNc1ccc(C(=O)OC)nc1	34462847	166027722	/nfs/dbraw/zinc/02/77/22/166027722.db2.gz	PNGLVIJLTRZPBE-UHFFFAOYSA-N	0	0	190.202	0.913	10	30		ACEERN
C#CC[NH2+][C@](C)(CCOC)C(=O)[O-]	45020729	166027740	/nfs/dbraw/zinc/02/77/40/166027740.db2.gz	CEYVURNLRDDZBZ-SECBINFHSA-N	0	0	185.223	0.089	10	30		ACEERN
C#CCNc1cc(C#N)ccn1	19487624	166027772	/nfs/dbraw/zinc/02/77/72/166027772.db2.gz	XUMATCIPLOLPKK-UHFFFAOYSA-N	0	0	157.176	0.998	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CCCSC1	61572531	166027824	/nfs/dbraw/zinc/02/78/24/166027824.db2.gz	DOKWKMMMMOZQGZ-SECBINFHSA-N	0	0	199.275	0.560	10	30		ACEERN
C#CCNc1nc(N)c(C#N)cc1C#N	58575101	166028249	/nfs/dbraw/zinc/02/82/49/166028249.db2.gz	XXBKLGUVQBNQSP-UHFFFAOYSA-N	0	0	197.201	0.452	10	30		ACEERN
C#CCNc1nccn(C(C)C)c1=O	61766323	166028267	/nfs/dbraw/zinc/02/82/67/166028267.db2.gz	ACQZZDCCDDVYPA-UHFFFAOYSA-N	0	0	191.234	0.869	10	30		ACEERN
C#CCNc1ccnc(C)n1	54936477	166028283	/nfs/dbraw/zinc/02/82/83/166028283.db2.gz	FEBAUUSHYHLPNO-UHFFFAOYSA-N	0	0	147.181	0.830	10	30		ACEERN
C#CCNc1cccnn1	52831378	166028298	/nfs/dbraw/zinc/02/82/98/166028298.db2.gz	SFRPYBJLIJDUMI-UHFFFAOYSA-N	0	0	133.154	0.522	10	30		ACEERN
C#CCNc1ccncn1	50522641	166028324	/nfs/dbraw/zinc/02/83/24/166028324.db2.gz	ICURWPGMZLJGKV-UHFFFAOYSA-N	0	0	133.154	0.522	10	30		ACEERN
C#CCNc1ccnc(C#N)c1	61812192	166028379	/nfs/dbraw/zinc/02/83/79/166028379.db2.gz	FUWDQZLEIFZIOW-UHFFFAOYSA-N	0	0	157.176	0.998	10	30		ACEERN
C#CCNc1cnccn1	50522527	166028387	/nfs/dbraw/zinc/02/83/87/166028387.db2.gz	MLEWKBHPJRSSNQ-UHFFFAOYSA-N	0	0	133.154	0.522	10	30		ACEERN
C#CCNc1nccn(CCC)c1=O	61766329	166028389	/nfs/dbraw/zinc/02/83/89/166028389.db2.gz	LNNSABKNWOOFJG-UHFFFAOYSA-N	0	0	191.234	0.698	10	30		ACEERN
C#CCNc1ncccc1C(N)=O	50522533	166028439	/nfs/dbraw/zinc/02/84/39/166028439.db2.gz	MZLGUVLXWIQDHY-UHFFFAOYSA-N	0	0	175.191	0.226	10	30		ACEERN
C#CCNc1nc(Cl)nc(OC)n1	61514580	166028486	/nfs/dbraw/zinc/02/84/86/166028486.db2.gz	ZCNCALDIYMVRDD-UHFFFAOYSA-N	0	0	198.613	0.579	10	30		ACEERN
C#CCNc1nccnc1C#N	54378306	166028491	/nfs/dbraw/zinc/02/84/91/166028491.db2.gz	GPDRUOADSVKVPY-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
C#CCNc1ccnc(C(=O)NC)c1	49942989	166028511	/nfs/dbraw/zinc/02/85/11/166028511.db2.gz	FKGGLGAGWOQWSW-UHFFFAOYSA-N	0	0	189.218	0.486	10	30		ACEERN
C#CCNc1ncnc2nc[nH]c12	50522520	166028569	/nfs/dbraw/zinc/02/85/69/166028569.db2.gz	UYXSWMGZCLWMFL-UHFFFAOYSA-N	0	0	173.179	0.398	10	30		ACEERN
C#CCNc1nccn(C2CC2)c1=O	61766325	166028594	/nfs/dbraw/zinc/02/85/94/166028594.db2.gz	VLXSCROTDXSBJK-UHFFFAOYSA-N	0	0	189.218	0.623	10	30		ACEERN
C#CCNc1ccnc(C(N)=O)c1	50522608	166028608	/nfs/dbraw/zinc/02/86/08/166028608.db2.gz	XTGXALKDCNVKKQ-UHFFFAOYSA-N	0	0	175.191	0.226	10	30		ACEERN
C#CCS(=O)(=O)[C@@H](C)C(C)=O	75492728	166029030	/nfs/dbraw/zinc/02/90/30/166029030.db2.gz	ZFCLMTSQYDBXND-ZETCQYMHSA-N	0	0	174.221	0.012	10	30		ACEERN
C#CCOc1nccnc1C#N	19938670	166029103	/nfs/dbraw/zinc/02/91/03/166029103.db2.gz	DENZZDHCYPGWIH-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
C#CCS(=O)(=O)CCCC	75492692	166029137	/nfs/dbraw/zinc/02/91/37/166029137.db2.gz	KXOTYUBMGKJVGM-UHFFFAOYSA-N	0	0	160.238	0.835	10	30		ACEERN
C#CCS	100070095	166029240	/nfs/dbraw/zinc/02/92/40/166029240.db2.gz	BHLUERUPCAAQGF-UHFFFAOYSA-N	0	0	72.132	0.549	10	30		ACEERN
C#CCOc1ccc(C)nc1N	52856057	166029282	/nfs/dbraw/zinc/02/92/82/166029282.db2.gz	VSCGDJNSQCPERF-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
C#CCOc1cccc(N)c1N	39136130	166029379	/nfs/dbraw/zinc/02/93/79/166029379.db2.gz	DBJAQMBBMAYNSM-UHFFFAOYSA-N	0	0	162.192	0.863	10	30		ACEERN
C#CCOc1cncnc1	39053213	166029416	/nfs/dbraw/zinc/02/94/16/166029416.db2.gz	BGTDDUPFQZWMFJ-UHFFFAOYSA-N	0	0	134.138	0.489	10	30		ACEERN
C#CCOc1cc(C#N)ccn1	26515538	166029420	/nfs/dbraw/zinc/02/94/20/166029420.db2.gz	BCIUNUUOWZNTHO-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
C#CCS(=O)(=O)CC	32224228	166029462	/nfs/dbraw/zinc/02/94/62/166029462.db2.gz	GMAZINWPVHABJE-UHFFFAOYSA-N	0	0	132.184	0.054	10	30		ACEERN
C#CCOc1cccnc1N	39647259	166029543	/nfs/dbraw/zinc/02/95/43/166029543.db2.gz	RRUOLPBXFNTAEY-UHFFFAOYSA-N	0	0	148.165	0.676	10	30		ACEERN
C#CCOc1ccc2c(c1)C(=O)NC2	89211264	166029672	/nfs/dbraw/zinc/02/96/72/166029672.db2.gz	JMVPMEKXPREOHF-UHFFFAOYSA-N	0	0	187.198	0.942	10	30		ACEERN
C#CCOc1noc2c1CNCC2	25966801	166029689	/nfs/dbraw/zinc/02/96/89/166029689.db2.gz	RCMCFLKRRKZKTO-UHFFFAOYSA-N	0	0	178.191	0.332	10	30		ACEERN
C#CCSCCOC	42012056	166029788	/nfs/dbraw/zinc/02/97/88/166029788.db2.gz	LOAJKLAYKDKNEX-UHFFFAOYSA-N	0	0	130.212	0.999	10	30		ACEERN
C#CCS(=O)(=O)CC=C	75492685	166029862	/nfs/dbraw/zinc/02/98/62/166029862.db2.gz	XDGPQSAVBOIAAE-UHFFFAOYSA-N	0	0	144.195	0.220	10	30		ACEERN
C#CCS(=O)(=O)CC(C)C	75492714	166029864	/nfs/dbraw/zinc/02/98/64/166029864.db2.gz	GHDBYUVVFNSYHN-UHFFFAOYSA-N	0	0	160.238	0.690	10	30		ACEERN
C#CCOc1c(C=O)c(C)nn1C	20519007	166029980	/nfs/dbraw/zinc/02/99/80/166029980.db2.gz	AEDJHEMECVQSKI-UHFFFAOYSA-N	0	0	178.191	0.553	10	30		ACEERN
C#CCOc1cncc(C(N)=S)n1	39090480	166030015	/nfs/dbraw/zinc/03/00/15/166030015.db2.gz	JMXUJKTYKXDWBK-UHFFFAOYSA-N	0	0	193.231	0.123	10	30		ACEERN
C#CCS(=O)(=O)CCCC#N	58263490	166030190	/nfs/dbraw/zinc/03/01/90/166030190.db2.gz	ATXVVSMTUTVNOL-UHFFFAOYSA-N	0	0	171.221	0.338	10	30		ACEERN
C#CCSCC#N	58254664	166030214	/nfs/dbraw/zinc/03/02/14/166030214.db2.gz	GYSUGSJJEYUBIA-UHFFFAOYSA-N	0	0	111.169	0.876	10	30		ACEERN
C#CCOc1nnc(C)c(C)c1C#N	40291208	166030311	/nfs/dbraw/zinc/03/03/11/166030311.db2.gz	XMWYPLKCRKOSFY-UHFFFAOYSA-N	0	0	187.202	0.977	10	30		ACEERN
C#CCSc1cc(C)nc(=O)[nH]1	137581385	166030336	/nfs/dbraw/zinc/03/03/36/166030336.db2.gz	GZSWDYLLBGOYGV-UHFFFAOYSA-N	0	0	180.232	0.804	10	30		ACEERN
C#CCSC(N)=S	39385225	166030493	/nfs/dbraw/zinc/03/04/93/166030493.db2.gz	DVXMCLIXEJVEJF-UHFFFAOYSA-N	0	0	131.225	0.596	10	30		ACEERN
C#CCS(=O)(=O)[C@H](C)C(C)=O	75492730	166030529	/nfs/dbraw/zinc/03/05/29/166030529.db2.gz	ZFCLMTSQYDBXND-SSDOTTSWSA-N	0	0	174.221	0.012	10	30		ACEERN
C#CCSCCCO	58258224	166030633	/nfs/dbraw/zinc/03/06/33/166030633.db2.gz	KDXFFBSSLASXBM-UHFFFAOYSA-N	0	0	130.212	0.735	10	30		ACEERN
C#CCS(=O)(=O)c1cccc(O)c1	75491876	166030680	/nfs/dbraw/zinc/03/06/80/166030680.db2.gz	WEVHNLZQVQWROK-UHFFFAOYSA-N	0	0	196.227	0.799	10	30		ACEERN
C#CCSCC(N)=S	58260268	166030707	/nfs/dbraw/zinc/03/07/07/166030707.db2.gz	PTZCIJUHUBVROC-UHFFFAOYSA-N	0	0	145.252	0.639	10	30		ACEERN
C#CCS(=O)(=O)C(C)C	75492707	166030717	/nfs/dbraw/zinc/03/07/17/166030717.db2.gz	ZSCWRZMIGXTAKX-UHFFFAOYSA-N	0	0	146.211	0.443	10	30		ACEERN
C#CCS(=O)(=O)CCC	75492687	166030733	/nfs/dbraw/zinc/03/07/33/166030733.db2.gz	NZQVFEOMBZRULK-UHFFFAOYSA-N	0	0	146.211	0.444	10	30		ACEERN
C#CCS(=O)(=O)CCC(C)=O	75492886	166030750	/nfs/dbraw/zinc/03/07/50/166030750.db2.gz	WORYJEORBJZXGV-UHFFFAOYSA-N	0	0	174.221	0.014	10	30		ACEERN
C#CCS(=O)(=O)CC(=C)C	75492790	166030751	/nfs/dbraw/zinc/03/07/51/166030751.db2.gz	YJHFKTQIJXEDJM-UHFFFAOYSA-N	0	0	158.222	0.611	10	30		ACEERN
C#CCOc1ncccc1C#N	26515540	166030772	/nfs/dbraw/zinc/03/07/72/166030772.db2.gz	ABSMMMDHXANMLP-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
C#CCOc1ccon1	21993371	166030798	/nfs/dbraw/zinc/03/07/98/166030798.db2.gz	LGEPRHZCJKNNPM-UHFFFAOYSA-N	0	0	123.111	0.687	10	30		ACEERN
C#CCSCCC(=O)OC	41634685	166030809	/nfs/dbraw/zinc/03/08/09/166030809.db2.gz	RMGBYOTUYCZZAH-UHFFFAOYSA-N	0	0	158.222	0.916	10	30		ACEERN
C#CC[C@@]1(O)C(=O)Nc2ccccc21	21991518	166030932	/nfs/dbraw/zinc/03/09/32/166030932.db2.gz	QXRLXSSGVUXFCM-NSHDSACASA-N	0	0	187.198	0.850	10	30		ACEERN
C#CC[C@@]1(CO)CCCC1=O	39111579	166031000	/nfs/dbraw/zinc/03/10/00/166031000.db2.gz	QBJBNDRGXJXLHN-VIFPVBQESA-N	0	0	152.193	0.741	10	30		ACEERN
C#CC[C@@H]1C(=O)CC[C@H]1C=O	39062006	166031040	/nfs/dbraw/zinc/03/10/40/166031040.db2.gz	ZRCDXFJDWUDWAI-YUMQZZPRSA-N	0	0	150.177	0.804	10	30		ACEERN
C#CC[C@@H]1C(=O)CC[C@@H]1C=O	39062020	166031078	/nfs/dbraw/zinc/03/10/78/166031078.db2.gz	ZRCDXFJDWUDWAI-SFYZADRCSA-N	0	0	150.177	0.804	10	30		ACEERN
C#CC[C@H](C)N1C(=O)CC[C@H]1O	34187644	166031189	/nfs/dbraw/zinc/03/11/89/166031189.db2.gz	VIAOHUFZHDUUNH-JGVFFNPUSA-N	0	0	167.208	0.339	10	30		ACEERN
C#CC[C@@H]1COCCO1	95762413	166031233	/nfs/dbraw/zinc/03/12/33/166031233.db2.gz	KRNROVCEKRVBAE-SSDOTTSWSA-N	0	0	126.155	0.425	10	30		ACEERN
C#CCSc1[nH]c(=O)nnc1C	90400046	166031386	/nfs/dbraw/zinc/03/13/86/166031386.db2.gz	MHKJCVDOYPDOFG-UHFFFAOYSA-N	0	0	181.220	0.199	10	30		ACEERN
C#CC[C@@H](O)CNC(=O)OC(C)(C)C	34597110	166031481	/nfs/dbraw/zinc/03/14/81/166031481.db2.gz	DXASLMHNCDXSPG-MRVPVSSYSA-N	0	0	199.250	0.895	10	30		ACEERN
C#CC[C@@H]1C=CC[C@@H](C(=O)[O-])[NH2+]1	210183134	166031494	/nfs/dbraw/zinc/03/14/94/166031494.db2.gz	ZYHCHPBZSZYWOY-SFYZADRCSA-N	0	0	165.192	0.381	10	30		ACEERN
C#CC[C@@H](O)[C@@H]1CCCO1	38915885	166031581	/nfs/dbraw/zinc/03/15/81/166031581.db2.gz	NZWHTSSQVVEPCW-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C#CC[C@H](C)N1C(=O)CCC1=O	39190961	166031601	/nfs/dbraw/zinc/03/16/01/166031601.db2.gz	QNFOCPWKZAWTJJ-ZETCQYMHSA-N	0	0	165.192	0.547	10	30		ACEERN
C#CC[C@@](N)(C(=O)OC)C(F)(F)F	43464643	166031618	/nfs/dbraw/zinc/03/16/18/166031618.db2.gz	SMLJEVQQBBYLNF-ZCFIWIBFSA-N	0	0	195.140	0.443	10	30		ACEERN
C#CC[C@H](C=O)OC	22004600	166031639	/nfs/dbraw/zinc/03/16/39/166031639.db2.gz	YIDQIDDFFJBQRI-ZCFIWIBFSA-N	0	0	112.128	0.224	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)CC[C@H]1O	34187645	166031662	/nfs/dbraw/zinc/03/16/62/166031662.db2.gz	VIAOHUFZHDUUNH-HTQZYQBOSA-N	0	0	167.208	0.339	10	30		ACEERN
C#CC[C@@]1(C)[C@@H](O)CC[C@H]1O	100274954	166031665	/nfs/dbraw/zinc/03/16/65/166031665.db2.gz	OJLODZGFZOLOEU-AYMMMOKOSA-N	0	0	154.209	0.532	10	30		ACEERN
C#CC[C@@H](OC)C(=O)OCC	22004583	166031761	/nfs/dbraw/zinc/03/17/61/166031761.db2.gz	JCYNMUQAMQTJCX-SSDOTTSWSA-N	0	0	156.181	0.588	10	30		ACEERN
C#CC[C@@]1(C)C(=O)OC[C@@H]1C=O	62718199	166031905	/nfs/dbraw/zinc/03/19/05/166031905.db2.gz	IMMKVFPGOGKQRX-IONNQARKSA-N	0	0	166.176	0.388	10	30		ACEERN
C#CC[C@@H](F)C(C)=O	39067280	166031943	/nfs/dbraw/zinc/03/19/43/166031943.db2.gz	DPPYWXLHARNDKY-ZCFIWIBFSA-N	0	0	114.119	0.937	10	30		ACEERN
C#CCSc1nnc(N)n1C	42583560	166031951	/nfs/dbraw/zinc/03/19/51/166031951.db2.gz	HGYIGDBJWVENAP-UHFFFAOYSA-N	0	0	168.225	0.123	10	30		ACEERN
C#CC[C@@H](O)/C=C/C	36419581	166032096	/nfs/dbraw/zinc/03/20/96/166032096.db2.gz	TVIKQFWAGIQEQU-PTYLAXBQSA-N	0	0	110.156	0.947	10	30		ACEERN
C#CC[C@@H](NC)c1ncccn1	51074996	166032166	/nfs/dbraw/zinc/03/21/66/166032166.db2.gz	BKIADXBJTGIVAM-MRVPVSSYSA-N	0	0	161.208	0.760	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)CCC1=O	39190963	166032176	/nfs/dbraw/zinc/03/21/76/166032176.db2.gz	QNFOCPWKZAWTJJ-SSDOTTSWSA-N	0	0	165.192	0.547	10	30		ACEERN
C#CC[C@@]1(C)C(=O)OC[C@H]1C=O	62718196	166032179	/nfs/dbraw/zinc/03/21/79/166032179.db2.gz	IMMKVFPGOGKQRX-VXNVDRBHSA-N	0	0	166.176	0.388	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)CC[C@@H]1O	34187647	166032427	/nfs/dbraw/zinc/03/24/27/166032427.db2.gz	VIAOHUFZHDUUNH-SFYZADRCSA-N	0	0	167.208	0.339	10	30		ACEERN
C#CC[C@@H]1CCC(=O)N1	39094590	166032506	/nfs/dbraw/zinc/03/25/06/166032506.db2.gz	AGYBTLLNMAQGLI-ZCFIWIBFSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CC[C@@](N)(CC=C)C(=O)OC	39058578	166032518	/nfs/dbraw/zinc/03/25/18/166032518.db2.gz	CEPFUIJIFXOREH-SECBINFHSA-N	0	0	167.208	0.456	10	30		ACEERN
C#CC[C@H](C)N1C(=O)CC[C@@H]1O	34187646	166032546	/nfs/dbraw/zinc/03/25/46/166032546.db2.gz	VIAOHUFZHDUUNH-YUMQZZPRSA-N	0	0	167.208	0.339	10	30		ACEERN
C#CC[C@@H]1CCCC(=O)N1	72231554	166032555	/nfs/dbraw/zinc/03/25/55/166032555.db2.gz	VQDOORIASAQERJ-SSDOTTSWSA-N	0	0	137.182	0.678	10	30		ACEERN
C#CC[C@@H](O)[C@H]1OC1(C)C	39131867	166032592	/nfs/dbraw/zinc/03/25/92/166032592.db2.gz	IXFZIRVPFBGRHW-RNFRBKRXSA-N	0	0	140.182	0.548	10	30		ACEERN
C#CC[C@@H](O)[C@@H]1OC1(C)C	39131866	166032598	/nfs/dbraw/zinc/03/25/98/166032598.db2.gz	IXFZIRVPFBGRHW-RQJHMYQMSA-N	0	0	140.182	0.548	10	30		ACEERN
C#CC[C@@H](C=O)OC	22004594	166032611	/nfs/dbraw/zinc/03/26/11/166032611.db2.gz	YIDQIDDFFJBQRI-LURJTMIESA-N	0	0	112.128	0.224	10	30		ACEERN
C#CC[C@@]1(C(C)=O)CCOC1=O	38234165	166032617	/nfs/dbraw/zinc/03/26/17/166032617.db2.gz	GLTBYRHJUJWEHB-VIFPVBQESA-N	0	0	166.176	0.532	10	30		ACEERN
C#CC[C@@H](O)C=C	36466038	166032659	/nfs/dbraw/zinc/03/26/59/166032659.db2.gz	KRJCNVHJONGZRE-LURJTMIESA-N	0	0	96.129	0.557	10	30		ACEERN
C#CC[C@@H]1C=CC[C@H](C(=O)[O-])[NH2+]1	210183067	166032806	/nfs/dbraw/zinc/03/28/06/166032806.db2.gz	ZYHCHPBZSZYWOY-HTQZYQBOSA-N	0	0	165.192	0.381	10	30		ACEERN
C#CC[C@H]1COC(=O)N1	43204643	166033314	/nfs/dbraw/zinc/03/33/14/166033314.db2.gz	QVHPXNYTYUNXGC-YFKPBYRVSA-N	0	0	125.127	0.118	10	30		ACEERN
C#CC[C@H](N)c1nnc(C2CC2)o1	83340305	166033427	/nfs/dbraw/zinc/03/34/27/166033427.db2.gz	FAPBMOXETJSCBE-ZETCQYMHSA-N	0	0	177.207	0.970	10	30		ACEERN
C#CC[C@H]1C(=O)CC[C@@H]1C=O	39062018	166033445	/nfs/dbraw/zinc/03/34/45/166033445.db2.gz	ZRCDXFJDWUDWAI-HTQZYQBOSA-N	0	0	150.177	0.804	10	30		ACEERN
C#CC[C@](N)(CC=C)C(=O)OC	39058577	166033451	/nfs/dbraw/zinc/03/34/51/166033451.db2.gz	CEPFUIJIFXOREH-VIFPVBQESA-N	0	0	167.208	0.456	10	30		ACEERN
C#CC[C@H](O)CNC(=O)OC(C)(C)C	34597111	166033522	/nfs/dbraw/zinc/03/35/22/166033522.db2.gz	DXASLMHNCDXSPG-QMMMGPOBSA-N	0	0	199.250	0.895	10	30		ACEERN
C#CC[C@H](O)C=C	36466039	166033612	/nfs/dbraw/zinc/03/36/12/166033612.db2.gz	KRJCNVHJONGZRE-ZCFIWIBFSA-N	0	0	96.129	0.557	10	30		ACEERN
C#CC[C@H]1CCC(=O)N1	39094593	166033648	/nfs/dbraw/zinc/03/36/48/166033648.db2.gz	AGYBTLLNMAQGLI-LURJTMIESA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCc1ccc(CO)o1	5826915	166033676	/nfs/dbraw/zinc/03/36/76/166033676.db2.gz	HWQXAFSXJJLSHA-UHFFFAOYSA-N	0	0	136.150	0.948	10	30		ACEERN
C#CC[C@H](N)c1nnc(CC#N)o1	83340245	166033681	/nfs/dbraw/zinc/03/36/81/166033681.db2.gz	NOFYEDALVWREMW-LURJTMIESA-N	0	0	176.179	0.159	10	30		ACEERN
C#CC[C@H](OC)C(=O)OCC	22004589	166033733	/nfs/dbraw/zinc/03/37/33/166033733.db2.gz	JCYNMUQAMQTJCX-ZETCQYMHSA-N	0	0	156.181	0.588	10	30		ACEERN
C#CC[C@H](N)c1nnc(C#CC)o1	83340213	166033807	/nfs/dbraw/zinc/03/38/07/166033807.db2.gz	NVBCWUCPRTVDLB-ZETCQYMHSA-N	0	0	175.191	0.464	10	30		ACEERN
C#CC[C@H](N)c1nnc(C(C)(C)O)o1	83342240	166034018	/nfs/dbraw/zinc/03/40/18/166034018.db2.gz	QUBPOWSNGHJNGY-LURJTMIESA-N	0	0	195.222	0.320	10	30		ACEERN
C#CC[C@]1(C)C(=O)OC[C@H]1C=O	62718194	166034118	/nfs/dbraw/zinc/03/41/18/166034118.db2.gz	IMMKVFPGOGKQRX-APPZFPTMSA-N	0	0	166.176	0.388	10	30		ACEERN
C#CC[C@H](O)[C@H]1OC1(C)C	39131869	166034173	/nfs/dbraw/zinc/03/41/73/166034173.db2.gz	IXFZIRVPFBGRHW-NKWVEPMBSA-N	0	0	140.182	0.548	10	30		ACEERN
C#CC[C@]1(C(C)=O)CCOC1=O	38234167	166034189	/nfs/dbraw/zinc/03/41/89/166034189.db2.gz	GLTBYRHJUJWEHB-SECBINFHSA-N	0	0	166.176	0.532	10	30		ACEERN
C#CC[C@H](N)c1nnc(C)o1	83339539	166034228	/nfs/dbraw/zinc/03/42/28/166034228.db2.gz	VIVYIHDXMXVYQF-LURJTMIESA-N	0	0	151.169	0.401	10	30		ACEERN
C#CC[C@H](O)[C@@H]1OC1(C)C	39131868	166034273	/nfs/dbraw/zinc/03/42/73/166034273.db2.gz	IXFZIRVPFBGRHW-BQBZGAKWSA-N	0	0	140.182	0.548	10	30		ACEERN
C#CC[C@H]1CCCC(=O)N1	72231555	166034276	/nfs/dbraw/zinc/03/42/76/166034276.db2.gz	VQDOORIASAQERJ-ZETCQYMHSA-N	0	0	137.182	0.678	10	30		ACEERN
C#CC[C@H](NC)c1ncccn1	51074994	166034280	/nfs/dbraw/zinc/03/42/80/166034280.db2.gz	BKIADXBJTGIVAM-QMMMGPOBSA-N	0	0	161.208	0.760	10	30		ACEERN
C#CC[C@]1(C)C(=O)OC[C@@H]1C=O	62718198	166034286	/nfs/dbraw/zinc/03/42/86/166034286.db2.gz	IMMKVFPGOGKQRX-CBAPKCEASA-N	0	0	166.176	0.388	10	30		ACEERN
C#CCc1cccc2c1C(=O)NC2=O	95944480	166034295	/nfs/dbraw/zinc/03/42/95/166034295.db2.gz	RGBONZYGHPARAC-UHFFFAOYSA-N	0	0	185.182	0.746	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CCCO1	38415729	166034299	/nfs/dbraw/zinc/03/42/99/166034299.db2.gz	NZWHTSSQVVEPCW-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
C#CC[C@H](O)/C=C/C	36419582	166034546	/nfs/dbraw/zinc/03/45/46/166034546.db2.gz	TVIKQFWAGIQEQU-KNIZRNDPSA-N	0	0	110.156	0.947	10	30		ACEERN
C#CCn1c(=O)oc2cccc(N)c21	74405507	166034558	/nfs/dbraw/zinc/03/45/58/166034558.db2.gz	SWWARGSJHGIQFZ-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
C#CC[C@H]1COCCO1	95762414	166034644	/nfs/dbraw/zinc/03/46/44/166034644.db2.gz	KRNROVCEKRVBAE-ZETCQYMHSA-N	0	0	126.155	0.425	10	30		ACEERN
C#CC[C@]1(CO)CCCC1=O	39111578	166034651	/nfs/dbraw/zinc/03/46/51/166034651.db2.gz	QBJBNDRGXJXLHN-SECBINFHSA-N	0	0	152.193	0.741	10	30		ACEERN
C#CC[C@H](F)C(C)=O	39067282	166034740	/nfs/dbraw/zinc/03/47/40/166034740.db2.gz	DPPYWXLHARNDKY-LURJTMIESA-N	0	0	114.119	0.937	10	30		ACEERN
C#CC[C@]1(O)C(=O)Nc2ccccc21	21991515	166034821	/nfs/dbraw/zinc/03/48/21/166034821.db2.gz	QXRLXSSGVUXFCM-LLVKDONJSA-N	0	0	187.198	0.850	10	30		ACEERN
C#CC[C@H]1C=CC[C@@H](C(=O)[O-])[NH2+]1	39058462	166034926	/nfs/dbraw/zinc/03/49/26/166034926.db2.gz	ZYHCHPBZSZYWOY-YUMQZZPRSA-N	0	0	165.192	0.381	10	30		ACEERN
C#CCc1ncc(F)cn1	95762477	166034935	/nfs/dbraw/zinc/03/49/35/166034935.db2.gz	DUDVYJWUGMHORJ-UHFFFAOYSA-N	0	0	136.129	0.791	10	30		ACEERN
C#CCn1c(=O)n(C)c2ccccc21	34384138	166034945	/nfs/dbraw/zinc/03/49/45/166034945.db2.gz	DNRZKNZVUODING-UHFFFAOYSA-N	0	0	186.214	0.973	10	30		ACEERN
C#CC[C@H]1C(=O)CC[C@H]1C=O	39062016	166035004	/nfs/dbraw/zinc/03/50/04/166035004.db2.gz	ZRCDXFJDWUDWAI-JGVFFNPUSA-N	0	0	150.177	0.804	10	30		ACEERN
CCc1nn(C)c(CC)c1C#CCO	132656086	343901953	/nfs/dbraw/zinc/90/19/53/343901953.db2.gz	ZZOJNJOJCRYQEG-UHFFFAOYSA-N	0	0	192.262	0.889	10	30		ACEERN
C#CC[C@](N)(C(=O)OC)C(F)(F)F	43464641	166035074	/nfs/dbraw/zinc/03/50/74/166035074.db2.gz	SMLJEVQQBBYLNF-LURJTMIESA-N	0	0	195.140	0.443	10	30		ACEERN
C#CC[C@H](N)c1nnc(C=C)o1	83339757	166035081	/nfs/dbraw/zinc/03/50/81/166035081.db2.gz	DMDQPWHEZZPADL-LURJTMIESA-N	0	0	163.180	0.736	10	30		ACEERN
C#CC[C@H]1C=CC[C@H](C(=O)[O-])[NH2+]1	210183098	166035107	/nfs/dbraw/zinc/03/51/07/166035107.db2.gz	ZYHCHPBZSZYWOY-JGVFFNPUSA-N	0	0	165.192	0.381	10	30		ACEERN
C#CC[C@H](N)c1nnc(CC)o1	83339786	166035110	/nfs/dbraw/zinc/03/51/10/166035110.db2.gz	SELSZJNHJSHNQX-LURJTMIESA-N	0	0	165.196	0.655	10	30		ACEERN
C#CCn1c(CO)c[nH]c1=S	5066050	166035241	/nfs/dbraw/zinc/03/52/41/166035241.db2.gz	YAKBZEPNZKXJQL-UHFFFAOYSA-N	0	0	168.221	0.297	10	30		ACEERN
C#CCn1nc(C)c(CO)c1C	36868115	166035337	/nfs/dbraw/zinc/03/53/37/166035337.db2.gz	ZDIWEGLSUHXQGQ-UHFFFAOYSA-N	0	0	164.208	0.625	10	30		ACEERN
C#CCn1cc(C=O)cc1C#N	34103073	166035348	/nfs/dbraw/zinc/03/53/48/166035348.db2.gz	ARCZLTKZMALRKZ-UHFFFAOYSA-N	0	0	158.160	0.805	10	30		ACEERN
C#CCn1c(C)cc(C)nc1=O	42012015	166035359	/nfs/dbraw/zinc/03/53/59/166035359.db2.gz	QGGRTRPHJNYSAA-UHFFFAOYSA-N	0	0	162.192	0.493	10	30		ACEERN
C#CCn1cnc(C(=O)OCC)c1N	44590769	166035370	/nfs/dbraw/zinc/03/53/70/166035370.db2.gz	XNDVKKICICEGIK-UHFFFAOYSA-N	0	0	193.206	0.275	10	30		ACEERN
C#CCn1nc(C)c(C=O)c1C	36867970	166035372	/nfs/dbraw/zinc/03/53/72/166035372.db2.gz	QAGDHGSKHRBYJW-UHFFFAOYSA-N	0	0	162.192	0.946	10	30		ACEERN
C#CCn1c(C)c[nH]c1=O	39078226	166035392	/nfs/dbraw/zinc/03/53/92/166035392.db2.gz	QGVSHILPMMTSKL-UHFFFAOYSA-N	0	0	136.154	0.118	10	30		ACEERN
C#CN1C(=O)N(C#C)C1=O	39049084	166035413	/nfs/dbraw/zinc/03/54/13/166035413.db2.gz	UPCMCALUVSUXLR-UHFFFAOYSA-N	0	0	134.094	0.025	10	30		ACEERN
C#CCn1cncc1C	38855167	166035428	/nfs/dbraw/zinc/03/54/28/166035428.db2.gz	BEZNYRYCZYLUFE-UHFFFAOYSA-N	0	0	120.155	0.825	10	30		ACEERN
C#CCn1c(C)csc1=O	42012029	166035465	/nfs/dbraw/zinc/03/54/65/166035465.db2.gz	XOTMDZDJYGIUKY-UHFFFAOYSA-N	0	0	153.206	0.851	10	30		ACEERN
C#CCn1c(C)cccc1=O	39059031	166035483	/nfs/dbraw/zinc/03/54/83/166035483.db2.gz	VVRBEXVBKXEQAE-UHFFFAOYSA-N	0	0	147.177	0.790	10	30		ACEERN
C#COC(=O)c1ccncc1	39050568	166035489	/nfs/dbraw/zinc/03/54/89/166035489.db2.gz	YPKNODVFTAQQBC-UHFFFAOYSA-N	0	0	147.133	0.829	10	30		ACEERN
C#CCn1nc2ccccn2c1=O	34384132	166035525	/nfs/dbraw/zinc/03/55/25/166035525.db2.gz	BLMROVQQLFYTKY-UHFFFAOYSA-N	0	0	173.175	0.129	10	30		ACEERN
C#CCn1nnc2ccccc2c1=O	42012033	166035538	/nfs/dbraw/zinc/03/55/38/166035538.db2.gz	KIHXXKYLLPRKIY-UHFFFAOYSA-N	0	0	185.186	0.425	10	30		ACEERN
C=C[C@@H](N)c1ncc(C)cn1	132628545	343901960	/nfs/dbraw/zinc/90/19/60/343901960.db2.gz	KCBCBLYGJZZNHI-SSDOTTSWSA-N	0	0	149.197	0.971	10	30		ACEERN
C#CCn1cncc1CO	39078216	166035680	/nfs/dbraw/zinc/03/56/80/166035680.db2.gz	VTUMEUFWLUFUCW-UHFFFAOYSA-N	0	0	136.154	0.009	10	30		ACEERN
C#CCn1nc(C)c(N)c1C	40539359	166035824	/nfs/dbraw/zinc/03/58/24/166035824.db2.gz	VQWBIIODSIYRJL-UHFFFAOYSA-N	0	0	149.197	0.715	10	30		ACEERN
C#CCn1ccc(CO)c1	34103070	166035863	/nfs/dbraw/zinc/03/58/63/166035863.db2.gz	VPGDRFHIEUUXJB-UHFFFAOYSA-N	0	0	135.166	0.614	10	30		ACEERN
C#CCn1ccc(C)cc1=O	39059032	166035895	/nfs/dbraw/zinc/03/58/95/166035895.db2.gz	JCTTXMCXHOZSPB-UHFFFAOYSA-N	0	0	147.177	0.790	10	30		ACEERN
C#CCn1cnc(C)cc1=O	42012042	166035991	/nfs/dbraw/zinc/03/59/91/166035991.db2.gz	OWNSDCNHMDMREA-UHFFFAOYSA-N	0	0	148.165	0.185	10	30		ACEERN
C#CCn1ccc(C=O)c1	34103069	166036045	/nfs/dbraw/zinc/03/60/45/166036045.db2.gz	PLGVJKUMVUANRG-UHFFFAOYSA-N	0	0	133.150	0.934	10	30		ACEERN
C#CCn1cc(C#N)c(C=O)c1	39063296	166036055	/nfs/dbraw/zinc/03/60/55/166036055.db2.gz	ANZDFDKALYNLLI-UHFFFAOYSA-N	0	0	158.160	0.805	10	30		ACEERN
C#CCn1cnnc1C	39073476	166036159	/nfs/dbraw/zinc/03/61/59/166036159.db2.gz	YCMVSMHHFUQQHK-UHFFFAOYSA-N	0	0	121.143	0.220	10	30		ACEERN
C#C[C@H](C)CO	6036604	166036463	/nfs/dbraw/zinc/03/64/63/166036463.db2.gz	QDLPJHIEFRSZJK-YFKPBYRVSA-N	0	0	84.118	0.248	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@@]1(O)C#C	62718118	166036488	/nfs/dbraw/zinc/03/64/88/166036488.db2.gz	RMZNRKYXXVOOHR-AOOOYVTPSA-N	0	0	164.204	0.289	10	30		ACEERN
C#C[C@@]1(C)CO[C@@H](C)N1C	39049624	166036504	/nfs/dbraw/zinc/03/65/04/166036504.db2.gz	GBHRBJIVDNGQPT-YUMQZZPRSA-N	0	0	139.198	0.686	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@H]1O	39049558	166036538	/nfs/dbraw/zinc/03/65/38/166036538.db2.gz	AMMOKDUXYCRKMR-HTQZYQBOSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@@]1(C)C[C@H]1C(=O)OC	39049437	166036542	/nfs/dbraw/zinc/03/65/42/166036542.db2.gz	FAOKPQOMVGDRCQ-XPUUQOCRSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@H](C)N1CCCC1=O	148405077	166036559	/nfs/dbraw/zinc/03/65/59/166036559.db2.gz	CSXSQABKTVXEED-ZETCQYMHSA-N	0	0	137.182	0.631	10	30		ACEERN
C#C[C@@]1(C)OC[C@@](C)(C#C)O1	205038778	166036569	/nfs/dbraw/zinc/03/65/69/166036569.db2.gz	KGYBWIKRKNOPNV-BDAKNGLRSA-N	0	0	150.177	0.775	10	30		ACEERN
C#C[C@H](C)[C@@](C)([NH3+])C(=O)[O-]	39072802	166036591	/nfs/dbraw/zinc/03/65/91/166036591.db2.gz	XVBDGRKVXDWSBX-CAHLUQPWSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@]1(C)CO[C@](C)(C#C)O1	205038768	166036593	/nfs/dbraw/zinc/03/65/93/166036593.db2.gz	KGYBWIKRKNOPNV-IUCAKERBSA-N	0	0	150.177	0.775	10	30		ACEERN
C#C[C@@]1(OC)C[C@H]1OCC	39049480	166036595	/nfs/dbraw/zinc/03/65/95/166036595.db2.gz	RJCSJWCDROAWOQ-HTQZYQBOSA-N	0	0	140.182	0.814	10	30		ACEERN
C#C[C@H](C)N1C(=O)CCC1=O	167065724	166036626	/nfs/dbraw/zinc/03/66/26/166036626.db2.gz	IUHLDFUCIBLTSP-LURJTMIESA-N	0	0	151.165	0.157	10	30		ACEERN
C#C[C@@H](OC(C)=O)C1CC1	256836555	166036636	/nfs/dbraw/zinc/03/66/36/166036636.db2.gz	YZTGZNZQYRPEBS-MRVPVSSYSA-N	0	0	138.166	0.961	10	30		ACEERN
C#C[C@@H]1O[C@@]1(C)[C@H](C)O	38972837	166036647	/nfs/dbraw/zinc/03/66/47/166036647.db2.gz	SGEVZQPSTWWVFK-ACZMJKKPSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@@H]1O[C@@H]1C(C)(C)O	39048867	166036661	/nfs/dbraw/zinc/03/66/61/166036661.db2.gz	PFRJLRVKHUTGAI-WDSKDSINSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@@H]1O[C@]1(C)[C@@H](C)O	38972836	166036666	/nfs/dbraw/zinc/03/66/66/166036666.db2.gz	SGEVZQPSTWWVFK-DSYKOEDSSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@@]12N=CC=C1C=CN2	39048948	166036681	/nfs/dbraw/zinc/03/66/81/166036681.db2.gz	PQFKZWXKBVUJOC-MRVPVSSYSA-N	0	0	130.150	0.444	10	30		ACEERN
C#C[C@@]1(C(=O)OC)C[C@H]1C	39049380	166036694	/nfs/dbraw/zinc/03/66/94/166036694.db2.gz	VHCHEDHHQVPOOL-HTRCEHHLSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@H](C)C(=O)OC	81991124	166036711	/nfs/dbraw/zinc/03/67/11/166036711.db2.gz	IXLXCUWRPMTLOH-YFKPBYRVSA-N	0	0	112.128	0.429	10	30		ACEERN
C#C[C@@H]1O[C@@H]1CCCO	39048854	166036718	/nfs/dbraw/zinc/03/67/18/166036718.db2.gz	QJBVYQNGFJONMI-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@@H]1[C@H](C)C(=O)O[C@@H]1C	39049328	166036723	/nfs/dbraw/zinc/03/67/23/166036723.db2.gz	PPIVDUXQFCZCLI-RRKCRQDMSA-N	0	0	138.166	0.817	10	30		ACEERN
C#C[C@@H]1CCC(=O)N1C(C)=O	39048790	166036754	/nfs/dbraw/zinc/03/67/54/166036754.db2.gz	GVBCEUACPSPGHT-SSDOTTSWSA-N	0	0	151.165	0.157	10	30		ACEERN
C#C[C@@]1(C)CCC[C@H](O)O1	39049619	166036760	/nfs/dbraw/zinc/03/67/60/166036760.db2.gz	QFYBPDRHECGBRR-SFYZADRCSA-N	0	0	140.182	0.897	10	30		ACEERN
C#C[C@@]1(C)CCC(=O)O1	104844993	166036787	/nfs/dbraw/zinc/03/67/87/166036787.db2.gz	NWANPMDGPFSYMR-ZETCQYMHSA-N	0	0	124.139	0.715	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C1CC1	39064753	166036812	/nfs/dbraw/zinc/03/68/12/166036812.db2.gz	GFMJNFBDWJVLNI-ZETCQYMHSA-N	0	0	151.209	0.877	10	30		ACEERN
C#C[C@@](C)(O)c1nc(C)no1	116669161	166036834	/nfs/dbraw/zinc/03/68/34/166036834.db2.gz	ZCRRDOIAQHMMAT-SSDOTTSWSA-N	0	0	152.153	0.219	10	30		ACEERN
C#C[C@H](C=C)Oc1nnns1	39089638	166036931	/nfs/dbraw/zinc/03/69/31/166036931.db2.gz	WCVHRZHPRWSHTB-RXMQYKEDSA-N	0	0	167.193	0.500	10	30		ACEERN
C#C[C@@H]1O[C@H]1C(C)(C)O	39048869	166036972	/nfs/dbraw/zinc/03/69/72/166036972.db2.gz	PFRJLRVKHUTGAI-NTSWFWBYSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@@](C)(O)CC(C)=O	39068216	166036980	/nfs/dbraw/zinc/03/69/80/166036980.db2.gz	JBQOVKMQYBIUKC-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
C#C[C@H](C)[C@H](C)N1C(=O)CC[C@@H]1O	141037075	166036988	/nfs/dbraw/zinc/03/69/88/166036988.db2.gz	AYYMWWNFCGMWNK-CIUDSAMLSA-N	0	0	181.235	0.585	10	30		ACEERN
C#C[C@@]1(O)CC[C@@H](C)C1=O	39049339	166036996	/nfs/dbraw/zinc/03/69/96/166036996.db2.gz	OHMPACJSPRLFEP-HTRCEHHLSA-N	0	0	138.166	0.350	10	30		ACEERN
C#C[C@@]1(O)C(=O)C(C)=C1C	39049233	166037027	/nfs/dbraw/zinc/03/70/27/166037027.db2.gz	HLAOHPUHYZHKIU-QMMMGPOBSA-N	0	0	136.150	0.270	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H](O)C1	39049533	166037037	/nfs/dbraw/zinc/03/70/37/166037037.db2.gz	CQHMEZCKQJNHTK-JGVFFNPUSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@@H]1CCC(=O)N1C	39073728	166037067	/nfs/dbraw/zinc/03/70/67/166037067.db2.gz	VUIJIEQPWZDFNB-ZCFIWIBFSA-N	0	0	123.155	0.240	10	30		ACEERN
C#C[C@@H]1OCCC[C@H]1OC	39049473	166037081	/nfs/dbraw/zinc/03/70/81/166037081.db2.gz	NAHITICFQQRKFA-JGVFFNPUSA-N	0	0	140.182	0.814	10	30		ACEERN
C#C[C@@H]1[C@H](C)OC(=O)[C@H]1C	39049370	166037083	/nfs/dbraw/zinc/03/70/83/166037083.db2.gz	PPIVDUXQFCZCLI-ACZMJKKPSA-N	0	0	138.166	0.817	10	30		ACEERN
C#C[C@H](C)C[C@@H]([NH3+])C(=O)[O-]	6036765	166037180	/nfs/dbraw/zinc/03/71/80/166037180.db2.gz	HTRNZXAZQOBONO-NTSWFWBYSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@H]1C[C@@H](C)OC(=O)O1	39049449	166037199	/nfs/dbraw/zinc/03/71/99/166037199.db2.gz	CYEYHHFHDWBSKX-PHDIDXHHSA-N	0	0	140.138	0.934	10	30		ACEERN
C#C[C@@]1(OC(N)=O)CCC[C@@H](O)C1	39094456	166037202	/nfs/dbraw/zinc/03/72/02/166037202.db2.gz	LODCQMHQFQOYSE-VXNVDRBHSA-N	0	0	183.207	0.389	10	30		ACEERN
C#C[C@@H]1C[C@@H]1CO	199086316	166037212	/nfs/dbraw/zinc/03/72/12/166037212.db2.gz	LKUCMEHIFVXSGA-PHDIDXHHSA-N	0	0	96.129	0.248	10	30		ACEERN
C#C[C@@]1(OC(N)=O)CCC[C@H](O)C1	39094453	166037267	/nfs/dbraw/zinc/03/72/67/166037267.db2.gz	LODCQMHQFQOYSE-IONNQARKSA-N	0	0	183.207	0.389	10	30		ACEERN
C#C[C@H](C)NC(C)=O	39286336	166037269	/nfs/dbraw/zinc/03/72/69/166037269.db2.gz	DZMVAFLZOUXDBG-YFKPBYRVSA-N	0	0	111.144	0.144	10	30		ACEERN
C#C[C@@](C)(O)CCCO	62715213	166037298	/nfs/dbraw/zinc/03/72/98/166037298.db2.gz	SSPOXSNYHJFUIL-SSDOTTSWSA-N	0	0	128.171	0.143	10	30		ACEERN
C#C[C@@]1(C)OCCOC1=C	36466135	166037302	/nfs/dbraw/zinc/03/73/02/166037302.db2.gz	SAQQIBNRGJJPMJ-MRVPVSSYSA-N	0	0	138.166	0.939	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@@H]1C#C	34599029	166037308	/nfs/dbraw/zinc/03/73/08/166037308.db2.gz	YALCFYFPLXNAOZ-OCAPTIKFSA-N	0	0	150.177	0.773	10	30		ACEERN
C#C[C@@](C)(O)c1ncc(C#N)s1	116665024	166037310	/nfs/dbraw/zinc/03/73/10/166037310.db2.gz	YICWHNNYQGGJPG-MRVPVSSYSA-N	0	0	178.216	0.855	10	30		ACEERN
C#C[C@@]1(O)CCO[C@@H](C)C1	39049528	166037345	/nfs/dbraw/zinc/03/73/45/166037345.db2.gz	FNUAWJMDRRUKRG-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@]1(O)C#C	62718120	166037349	/nfs/dbraw/zinc/03/73/49/166037349.db2.gz	RMZNRKYXXVOOHR-NXEZZACHSA-N	0	0	164.204	0.289	10	30		ACEERN
C#C[C@@H]1C[C@H](C)OC(=O)O1	39049451	166037365	/nfs/dbraw/zinc/03/73/65/166037365.db2.gz	CYEYHHFHDWBSKX-NTSWFWBYSA-N	0	0	140.138	0.934	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H](O)C1	39049537	166037374	/nfs/dbraw/zinc/03/73/74/166037374.db2.gz	CQHMEZCKQJNHTK-HTQZYQBOSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@@H]1COCCO1	95762415	166037387	/nfs/dbraw/zinc/03/73/87/166037387.db2.gz	SAVQFCUQQSRSGW-ZCFIWIBFSA-N	0	0	112.128	0.035	10	30		ACEERN
C#C[C@H](C)N1CCNC1=O	34624885	166037391	/nfs/dbraw/zinc/03/73/91/166037391.db2.gz	PJALGDAWSGQETQ-LURJTMIESA-N	0	0	138.170	0.033	10	30		ACEERN
C#C[C@@H]1OC(C)(C)O[C@H]1C#C	39049797	166037399	/nfs/dbraw/zinc/03/73/99/166037399.db2.gz	YALCFYFPLXNAOZ-YUMQZZPRSA-N	0	0	150.177	0.773	10	30		ACEERN
C#C[C@@H]1OCC[C@H](C)O1	39048885	166037409	/nfs/dbraw/zinc/03/74/09/166037409.db2.gz	XGVXXBLXTZOQNH-NKWVEPMBSA-N	0	0	126.155	0.771	10	30		ACEERN
C#C[C@@H]1C[C@H](C#C)OC(=O)O1	39049800	166037422	/nfs/dbraw/zinc/03/74/22/166037422.db2.gz	KKADASBLAPGGIC-KNVOCYPGSA-N	0	0	150.133	0.547	10	30		ACEERN
C#C[C@@]1(O)CC[C@H](C)C1=O	39049341	166037439	/nfs/dbraw/zinc/03/74/39/166037439.db2.gz	OHMPACJSPRLFEP-POYBYMJQSA-N	0	0	138.166	0.350	10	30		ACEERN
C#C[C@@H]1OC(=O)N[C@H]1C(C)C	39103183	166037445	/nfs/dbraw/zinc/03/74/45/166037445.db2.gz	JWKZIJXBQZLHHY-BQBZGAKWSA-N	0	0	153.181	0.753	10	30		ACEERN
C#C[C@@H]1C[C@@H](C#C)OC(=O)O1	39049804	166037455	/nfs/dbraw/zinc/03/74/55/166037455.db2.gz	KKADASBLAPGGIC-RNFRBKRXSA-N	0	0	150.133	0.547	10	30		ACEERN
C#C[C@@]1(C)CCC[C@@H](O)O1	39049621	166037459	/nfs/dbraw/zinc/03/74/59/166037459.db2.gz	QFYBPDRHECGBRR-YUMQZZPRSA-N	0	0	140.182	0.897	10	30		ACEERN
C#C[C@@]1(O)CCCCO1	39048899	166037499	/nfs/dbraw/zinc/03/74/99/166037499.db2.gz	CNVIXJMUUVMWGE-ZETCQYMHSA-N	0	0	126.155	0.509	10	30		ACEERN
C#C[C@@H]1CC[C@@H](CO)O1	39048860	166037503	/nfs/dbraw/zinc/03/75/03/166037503.db2.gz	NKTFGQNHOGPTFW-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@H](C)[C@](C)([NH3+])C(=O)[O-]	39072800	166037505	/nfs/dbraw/zinc/03/75/05/166037505.db2.gz	XVBDGRKVXDWSBX-FSPLSTOPSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@](C)(CC)NC(N)=O	39256872	166037506	/nfs/dbraw/zinc/03/75/06/166037506.db2.gz	ORNKDYDBJSKYCS-ZETCQYMHSA-N	0	0	140.186	0.457	10	30		ACEERN
C#C[C@@]1(C)CO[C@H](C)N1C	39049623	166037539	/nfs/dbraw/zinc/03/75/39/166037539.db2.gz	GBHRBJIVDNGQPT-SFYZADRCSA-N	0	0	139.198	0.686	10	30		ACEERN
C#C[C@@H]1[C@H](C)OC(=O)[C@@H]1C	38220176	166037561	/nfs/dbraw/zinc/03/75/61/166037561.db2.gz	PPIVDUXQFCZCLI-VQVTYTSYSA-N	0	0	138.166	0.817	10	30		ACEERN
C#C[C@@H]1C[C@H](NC(C)=O)CCO1	222939894	166037568	/nfs/dbraw/zinc/03/75/68/166037568.db2.gz	PVAYRIODTUQTKB-RKDXNWHRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@@H]1CC[C@H](CO)O1	39048858	166037593	/nfs/dbraw/zinc/03/75/93/166037593.db2.gz	NKTFGQNHOGPTFW-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@@]1(O)CCO[C@H](C)C1	39049526	166037607	/nfs/dbraw/zinc/03/76/07/166037607.db2.gz	FNUAWJMDRRUKRG-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@@](C)(Cl)CNC(=O)OC	39139430	166037611	/nfs/dbraw/zinc/03/76/11/166037611.db2.gz	OAFUWAVMFMXNSH-SSDOTTSWSA-N	0	0	175.615	0.973	10	30		ACEERN
C#C[C@@]1(C(=O)OC)C[C@@H]1C	39049379	166037667	/nfs/dbraw/zinc/03/76/67/166037667.db2.gz	VHCHEDHHQVPOOL-POYBYMJQSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@@]1(O)CC=C(C)[C@@H]1O	39049407	166037717	/nfs/dbraw/zinc/03/77/17/166037717.db2.gz	YRZSBYHLNYCMLX-JGVFFNPUSA-N	0	0	138.166	0.062	10	30		ACEERN
C#C[C@@H]1CCCN1C(C)=O	39049385	166037733	/nfs/dbraw/zinc/03/77/33/166037733.db2.gz	ZAFKSHSFIZAUGY-MRVPVSSYSA-N	0	0	137.182	0.631	10	30		ACEERN
C#C[C@@H](OC(N)=O)C(C)C	3634882	166037762	/nfs/dbraw/zinc/03/77/62/166037762.db2.gz	LMIOSZBCJOOCPZ-ZCFIWIBFSA-N	0	0	141.170	0.740	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@@H]1O	39049556	166037766	/nfs/dbraw/zinc/03/77/66/166037766.db2.gz	AMMOKDUXYCRKMR-JGVFFNPUSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@@H]1OCCC[C@@H]1OC	39049471	166037786	/nfs/dbraw/zinc/03/77/86/166037786.db2.gz	NAHITICFQQRKFA-YUMQZZPRSA-N	0	0	140.182	0.814	10	30		ACEERN
C#C[C@@H]1CCC[C@H](O)O1	39048844	166037808	/nfs/dbraw/zinc/03/78/08/166037808.db2.gz	FPRWPBGMMYTFKI-RNFRBKRXSA-N	0	0	126.155	0.507	10	30		ACEERN
C#C[C@@H]1C[C@@H](NC(C)=O)CCO1	222939956	166037883	/nfs/dbraw/zinc/03/78/83/166037883.db2.gz	PVAYRIODTUQTKB-DTWKUNHWSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC1	34624891	166037908	/nfs/dbraw/zinc/03/79/08/166037908.db2.gz	MQMWIEMNJWVLES-LURJTMIESA-N	0	0	138.170	0.033	10	30		ACEERN
C#C[C@H](C)[C@@H](C)N1C(=O)CC[C@@H]1O	141036694	166037951	/nfs/dbraw/zinc/03/79/51/166037951.db2.gz	AYYMWWNFCGMWNK-YIZRAAEISA-N	0	0	181.235	0.585	10	30		ACEERN
C#C[C@@]1(OC(N)=O)CCCC[C@@H]1O	39094508	166037954	/nfs/dbraw/zinc/03/79/54/166037954.db2.gz	MNQJMGOUKMSDLW-IONNQARKSA-N	0	0	183.207	0.389	10	30		ACEERN
C#C[C@H](C)N(C)C(C)=O	39073885	166037962	/nfs/dbraw/zinc/03/79/62/166037962.db2.gz	JEFRWOPVVZJUDI-LURJTMIESA-N	0	0	125.171	0.486	10	30		ACEERN
C#C[C@@](O)(Cn1cncn1)C(C)(C)C	34274608	166037984	/nfs/dbraw/zinc/03/79/84/166037984.db2.gz	DZBBZOAUWXHHBH-SNVBAGLBSA-N	0	0	193.250	0.689	10	30		ACEERN
C#C[C@@]1(OC(N)=O)CCCC[C@H]1O	39094512	166037991	/nfs/dbraw/zinc/03/79/91/166037991.db2.gz	MNQJMGOUKMSDLW-VXNVDRBHSA-N	0	0	183.207	0.389	10	30		ACEERN
C#C[C@@H]1O[C@]1(C)[C@H](C)O	38972835	166037994	/nfs/dbraw/zinc/03/79/94/166037994.db2.gz	SGEVZQPSTWWVFK-LYFYHCNISA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@@]1(O)CCC(=C)[C@@H]1O	39049405	166038005	/nfs/dbraw/zinc/03/80/05/166038005.db2.gz	QFLFJVMCFXEFAY-JGVFFNPUSA-N	0	0	138.166	0.062	10	30		ACEERN
C#C[C@@H](ON)c1cccnc1	39049961	166038066	/nfs/dbraw/zinc/03/80/66/166038066.db2.gz	XNMAHUANMSBUTF-MRVPVSSYSA-N	0	0	148.165	0.646	10	30		ACEERN
C#C[C@@]1(C(C)=O)CCOC1=O	39069868	166038089	/nfs/dbraw/zinc/03/80/89/166038089.db2.gz	ZQGXTGGVQDMHNC-QMMMGPOBSA-N	0	0	152.149	0.142	10	30		ACEERN
C#C[C@@H]1O[C@H]1CCCO	204935717	166038136	/nfs/dbraw/zinc/03/81/36/166038136.db2.gz	QJBVYQNGFJONMI-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@H](C)C[C@H]([NH3+])C(=O)[O-]	6036745	166038242	/nfs/dbraw/zinc/03/82/42/166038242.db2.gz	HTRNZXAZQOBONO-WDSKDSINSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@](C)(O)c1nc(C#N)cs1	222955333	166038252	/nfs/dbraw/zinc/03/82/52/166038252.db2.gz	NJKVCNXKZBSALY-MRVPVSSYSA-N	0	0	178.216	0.855	10	30		ACEERN
C#C[C@]1(O)C=C[C@]1(C)OC	39049378	166038314	/nfs/dbraw/zinc/03/83/14/166038314.db2.gz	DDNFPJVEJTVAPO-YUMQZZPRSA-N	0	0	138.166	0.326	10	30		ACEERN
C#C[C@H](O)[C@@H]1COC(C)(C)O1	36466290	166038323	/nfs/dbraw/zinc/03/83/23/166038323.db2.gz	UVXSWVDZLNDNJC-BQBZGAKWSA-N	0	0	156.181	0.132	10	30		ACEERN
C#C[C@]1(C)CCC[C@H](O)O1	39049620	166038331	/nfs/dbraw/zinc/03/83/31/166038331.db2.gz	QFYBPDRHECGBRR-HTQZYQBOSA-N	0	0	140.182	0.897	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H](O)C1	39049535	166038337	/nfs/dbraw/zinc/03/83/37/166038337.db2.gz	CQHMEZCKQJNHTK-SFYZADRCSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@](C)(Cl)CNC(=O)OC	39139429	166038404	/nfs/dbraw/zinc/03/84/04/166038404.db2.gz	OAFUWAVMFMXNSH-ZETCQYMHSA-N	0	0	175.615	0.973	10	30		ACEERN
C#C[C@H]1O[C@H]1C(C)(C)O	39048872	166038480	/nfs/dbraw/zinc/03/84/80/166038480.db2.gz	PFRJLRVKHUTGAI-PHDIDXHHSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@H]1C[C@H](NC(C)=O)CCO1	222940014	166038482	/nfs/dbraw/zinc/03/84/82/166038482.db2.gz	PVAYRIODTUQTKB-BDAKNGLRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@H]1O[C@@H]1CCCO	39048877	166038550	/nfs/dbraw/zinc/03/85/50/166038550.db2.gz	QJBVYQNGFJONMI-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@]1(C)CO[C@@](C)(C#C)O1	205038752	166038575	/nfs/dbraw/zinc/03/85/75/166038575.db2.gz	KGYBWIKRKNOPNV-RKDXNWHRSA-N	0	0	150.177	0.775	10	30		ACEERN
C#C[C@](O)(Cn1cncn1)C(C)(C)C	34274607	166038651	/nfs/dbraw/zinc/03/86/51/166038651.db2.gz	DZBBZOAUWXHHBH-JTQLQIEISA-N	0	0	193.250	0.689	10	30		ACEERN
C#C[C@H]1C[C@@H]1CO	199086325	166038665	/nfs/dbraw/zinc/03/86/65/166038665.db2.gz	LKUCMEHIFVXSGA-NTSWFWBYSA-N	0	0	96.129	0.248	10	30		ACEERN
C#C[C@H]1O[C@@H]1C(C)(C)O	39048871	166038755	/nfs/dbraw/zinc/03/87/55/166038755.db2.gz	PFRJLRVKHUTGAI-RITPCOANSA-N	0	0	126.155	0.158	10	30		ACEERN
C#C[C@H]1O[C@H]1CCCO	204935698	166038772	/nfs/dbraw/zinc/03/87/72/166038772.db2.gz	QJBVYQNGFJONMI-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@H](O)Cc1ccccn1	39051567	166038784	/nfs/dbraw/zinc/03/87/84/166038784.db2.gz	LRZUBSKDWUXWHF-VIFPVBQESA-N	0	0	147.177	0.618	10	30		ACEERN
C#C[C@H]1[C@@H](C)OC(=O)[C@@H]1C	39049326	166038808	/nfs/dbraw/zinc/03/88/08/166038808.db2.gz	PPIVDUXQFCZCLI-FSDSQADBSA-N	0	0	138.166	0.817	10	30		ACEERN
C#C[C@]1(C)[C@@H](O)CC[C@H]1O	100101407	166038822	/nfs/dbraw/zinc/03/88/22/166038822.db2.gz	KASVPOCEQOFTOB-JIGDXULJSA-N	0	0	140.182	0.142	10	30		ACEERN
C#C[C@H](OC(N)=O)C(C)C	3634883	166038882	/nfs/dbraw/zinc/03/88/82/166038882.db2.gz	LMIOSZBCJOOCPZ-LURJTMIESA-N	0	0	141.170	0.740	10	30		ACEERN
C#C[C@H](O)c1ccco1	34144248	166038897	/nfs/dbraw/zinc/03/88/97/166038897.db2.gz	NJJOUIBDSYNNAK-LURJTMIESA-N	0	0	122.123	0.946	10	30		ACEERN
C#C[C@H]1C[C@@H](NC(C)=O)CCO1	222940072	166038906	/nfs/dbraw/zinc/03/89/06/166038906.db2.gz	PVAYRIODTUQTKB-IUCAKERBSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@]1(O)CCCCO1	39048897	166038970	/nfs/dbraw/zinc/03/89/70/166038970.db2.gz	CNVIXJMUUVMWGE-SSDOTTSWSA-N	0	0	126.155	0.509	10	30		ACEERN
C#C[C@](C)(O)c1ncc(C#N)s1	116665026	166039031	/nfs/dbraw/zinc/03/90/31/166039031.db2.gz	YICWHNNYQGGJPG-QMMMGPOBSA-N	0	0	178.216	0.855	10	30		ACEERN
C#C[C@]1(C)O[C@H]2OC=C[C@H]21	39049243	166039113	/nfs/dbraw/zinc/03/91/13/166039113.db2.gz	UWZRYSFLXFNIJY-PRJMDXOYSA-N	0	0	136.150	0.895	10	30		ACEERN
C#C[C@H]1C[C@@H](C)OC(=O)O1	39049445	166039158	/nfs/dbraw/zinc/03/91/58/166039158.db2.gz	CYEYHHFHDWBSKX-RITPCOANSA-N	0	0	140.138	0.934	10	30		ACEERN
C#C[C@H](ON)c1cccnc1	39049959	166039164	/nfs/dbraw/zinc/03/91/64/166039164.db2.gz	XNMAHUANMSBUTF-QMMMGPOBSA-N	0	0	148.165	0.646	10	30		ACEERN
C#C[C@H](O)/C=C\C	31703586	166039168	/nfs/dbraw/zinc/03/91/68/166039168.db2.gz	SRSOGIWDNSFTEG-LMXCLXGDSA-N	0	0	96.129	0.557	10	30		ACEERN
C#C[C@H]1COCCO1	95762416	166039231	/nfs/dbraw/zinc/03/92/31/166039231.db2.gz	SAVQFCUQQSRSGW-LURJTMIESA-N	0	0	112.128	0.035	10	30		ACEERN
C#C[C@H](O)[C@H]1CCCO1	39422860	166039233	/nfs/dbraw/zinc/03/92/33/166039233.db2.gz	QLRIKUZIPNICPC-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@H]1COC(=O)N1CC=C=C	39081751	166039239	/nfs/dbraw/zinc/03/92/39/166039239.db2.gz	GJPVRZLLPJRUGZ-QMMMGPOBSA-N	0	0	163.176	0.782	10	30		ACEERN
C#C[C@H](O)c1ccccc1CO	39120334	166039252	/nfs/dbraw/zinc/03/92/52/166039252.db2.gz	OVTHBVMJZBECPJ-JTQLQIEISA-N	0	0	162.188	0.846	10	30		ACEERN
C#C[C@]1(O)C(=O)C(C)=C1C	39049232	166039253	/nfs/dbraw/zinc/03/92/53/166039253.db2.gz	HLAOHPUHYZHKIU-MRVPVSSYSA-N	0	0	136.150	0.270	10	30		ACEERN
C#C[C@H](OC(C)=O)C1CC1	256836556	166039263	/nfs/dbraw/zinc/03/92/63/166039263.db2.gz	YZTGZNZQYRPEBS-QMMMGPOBSA-N	0	0	138.166	0.961	10	30		ACEERN
C#C[C@]1(O)CCCC[C@@]1(O)C#C	62718122	166039267	/nfs/dbraw/zinc/03/92/67/166039267.db2.gz	RMZNRKYXXVOOHR-UWVGGRQHSA-N	0	0	164.204	0.289	10	30		ACEERN
C#C[C@H](O)c1cc(C=O)on1	39062075	166039276	/nfs/dbraw/zinc/03/92/76/166039276.db2.gz	LQBDEXWXQUPTRS-ZETCQYMHSA-N	0	0	151.121	0.154	10	30		ACEERN
C#C[C@H]1C[C@H](C)OC(=O)O1	39049447	166039322	/nfs/dbraw/zinc/03/93/22/166039322.db2.gz	CYEYHHFHDWBSKX-WDSKDSINSA-N	0	0	140.138	0.934	10	30		ACEERN
C#C[C@H]1CCCN1C(C)=O	39049386	166039323	/nfs/dbraw/zinc/03/93/23/166039323.db2.gz	ZAFKSHSFIZAUGY-QMMMGPOBSA-N	0	0	137.182	0.631	10	30		ACEERN
C#C[C@H](O)/C=C/C	2023976	166039327	/nfs/dbraw/zinc/03/93/27/166039327.db2.gz	SRSOGIWDNSFTEG-QVQDZQDPSA-N	0	0	96.129	0.557	10	30		ACEERN
C#C[C@](C)(O)c1nc(C)no1	116669158	166039363	/nfs/dbraw/zinc/03/93/63/166039363.db2.gz	ZCRRDOIAQHMMAT-ZETCQYMHSA-N	0	0	152.153	0.219	10	30		ACEERN
C#C[C@H]1CCC(=O)N1C(C)=O	39048792	166039405	/nfs/dbraw/zinc/03/94/05/166039405.db2.gz	GVBCEUACPSPGHT-ZETCQYMHSA-N	0	0	151.165	0.157	10	30		ACEERN
C#C[C@](C)(CC)NC(N)=O	39256871	166039408	/nfs/dbraw/zinc/03/94/08/166039408.db2.gz	ORNKDYDBJSKYCS-SSDOTTSWSA-N	0	0	140.186	0.457	10	30		ACEERN
C#C[C@]1(C(C)=O)CCOC1=O	39069869	166039448	/nfs/dbraw/zinc/03/94/48/166039448.db2.gz	ZQGXTGGVQDMHNC-MRVPVSSYSA-N	0	0	152.149	0.142	10	30		ACEERN
C#C[C@H]1CCC[C@@H](O)O1	39048850	166039454	/nfs/dbraw/zinc/03/94/54/166039454.db2.gz	FPRWPBGMMYTFKI-BQBZGAKWSA-N	0	0	126.155	0.507	10	30		ACEERN
C#C[C@H](O)c1cccn1C	39078158	166039457	/nfs/dbraw/zinc/03/94/57/166039457.db2.gz	HFMJJTRZBNUCKY-QMMMGPOBSA-N	0	0	135.166	0.692	10	30		ACEERN
C#C[C@H](O)c1cncn1C	85171364	166039478	/nfs/dbraw/zinc/03/94/78/166039478.db2.gz	XCXJPZOJTNQGEV-ZETCQYMHSA-N	0	0	136.154	0.087	10	30		ACEERN
C#C[C@H](O)[C@@H]1CCCO1	39422858	166039524	/nfs/dbraw/zinc/03/95/24/166039524.db2.gz	QLRIKUZIPNICPC-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@H]1CCC[C@H](O)O1	39048846	166039532	/nfs/dbraw/zinc/03/95/32/166039532.db2.gz	FPRWPBGMMYTFKI-NKWVEPMBSA-N	0	0	126.155	0.507	10	30		ACEERN
C#C[C@](C)(O)CC(C)=O	39068217	166039547	/nfs/dbraw/zinc/03/95/47/166039547.db2.gz	JBQOVKMQYBIUKC-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C#C[C@]1(C)CCC[C@@H](O)O1	39049622	166039616	/nfs/dbraw/zinc/03/96/16/166039616.db2.gz	QFYBPDRHECGBRR-JGVFFNPUSA-N	0	0	140.182	0.897	10	30		ACEERN
C#C[C@](C)(O)c1nc(C#N)cs1	222955382	166039636	/nfs/dbraw/zinc/03/96/36/166039636.db2.gz	NJKVCNXKZBSALY-QMMMGPOBSA-N	0	0	178.216	0.855	10	30		ACEERN
C#C[C@H]1CCC[C@H]1OC=O	39049435	166039650	/nfs/dbraw/zinc/03/96/50/166039650.db2.gz	ZNRFHZUUQWQDPC-JGVFFNPUSA-N	0	0	138.166	0.961	10	30		ACEERN
C#C[C@]1(C)C[C@H]1C(=O)OC	34060383	166039660	/nfs/dbraw/zinc/03/96/60/166039660.db2.gz	FAOKPQOMVGDRCQ-POYBYMJQSA-N	0	0	138.166	0.819	10	30		ACEERN
C#C[C@H]1CCC(=O)N1C	39073729	166039762	/nfs/dbraw/zinc/03/97/62/166039762.db2.gz	VUIJIEQPWZDFNB-LURJTMIESA-N	0	0	123.155	0.240	10	30		ACEERN
C#C[C@H]1OC(=O)N[C@H]1C(C)C	39103182	166039884	/nfs/dbraw/zinc/03/98/84/166039884.db2.gz	JWKZIJXBQZLHHY-RQJHMYQMSA-N	0	0	153.181	0.753	10	30		ACEERN
C#C[C@H](O)c1csc(F)n1	39088724	166039947	/nfs/dbraw/zinc/03/99/47/166039947.db2.gz	DNNPTSFPCDGGBP-YFKPBYRVSA-N	0	0	157.169	0.949	10	30		ACEERN
C#C[C@]1(O)CCCC[C@@H]1O	169480969	166039962	/nfs/dbraw/zinc/03/99/62/166039962.db2.gz	AMMOKDUXYCRKMR-YUMQZZPRSA-N	0	0	140.182	0.286	10	30		ACEERN
C#C[C@H](O)COc1ccc(CO)cc1	48998866	166040057	/nfs/dbraw/zinc/04/00/57/166040057.db2.gz	MWNWDGVAPVLTNK-JTQLQIEISA-N	0	0	192.214	0.552	10	30		ACEERN
C#C[C@]1(C)CCC(=O)O1	104845000	166040072	/nfs/dbraw/zinc/04/00/72/166040072.db2.gz	NWANPMDGPFSYMR-SSDOTTSWSA-N	0	0	124.139	0.715	10	30		ACEERN
C#C[C@H]1C[C@H](C#C)OC(=O)O1	39049802	166040088	/nfs/dbraw/zinc/04/00/88/166040088.db2.gz	KKADASBLAPGGIC-BQBZGAKWSA-N	0	0	150.133	0.547	10	30		ACEERN
C#C[C@](C)(O)CCCO	62715210	166040093	/nfs/dbraw/zinc/04/00/93/166040093.db2.gz	SSPOXSNYHJFUIL-ZETCQYMHSA-N	0	0	128.171	0.143	10	30		ACEERN
C#C[C@H]1CC[C@H](CO)O1	39048861	166040132	/nfs/dbraw/zinc/04/01/32/166040132.db2.gz	NKTFGQNHOGPTFW-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@](C)(CC)OC(=O)NC(N)=O	1995431	166040145	/nfs/dbraw/zinc/04/01/45/166040145.db2.gz	STYRAZKNETZDFP-MRVPVSSYSA-N	0	0	184.195	0.593	10	30		ACEERN
C#C[C@]1(C)OCCOC1=C	36466134	166040180	/nfs/dbraw/zinc/04/01/80/166040180.db2.gz	SAQQIBNRGJJPMJ-QMMMGPOBSA-N	0	0	138.166	0.939	10	30		ACEERN
C#Cc1cc(C(=O)OC)[nH]n1	39057569	166040238	/nfs/dbraw/zinc/04/02/38/166040238.db2.gz	OBSBNUFUNPVUKM-UHFFFAOYSA-N	0	0	150.137	0.178	10	30		ACEERN
C#C[C@]1(O)CCO[C@H](C)C1	39049522	166040377	/nfs/dbraw/zinc/04/03/77/166040377.db2.gz	FNUAWJMDRRUKRG-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C#Cc1c(OC)cnn1C	19053946	166040518	/nfs/dbraw/zinc/04/05/18/166040518.db2.gz	JRYLTOIKSNFUDE-UHFFFAOYSA-N	0	0	136.154	0.410	10	30		ACEERN
C#Cc1ccc(N)c(O)c1	39049091	166040531	/nfs/dbraw/zinc/04/05/31/166040531.db2.gz	NZCHHJILUYQBCF-UHFFFAOYSA-N	0	0	133.150	0.956	10	30		ACEERN
C#Cc1cc(C(=O)OC)nn1C	39058441	166040555	/nfs/dbraw/zinc/04/05/55/166040555.db2.gz	UPMVPVFHKVLIBS-UHFFFAOYSA-N	0	0	164.164	0.188	10	30		ACEERN
C#C[C@]1(OC(N)=O)CCCC[C@@H]1O	39094506	166040558	/nfs/dbraw/zinc/04/05/58/166040558.db2.gz	MNQJMGOUKMSDLW-CBAPKCEASA-N	0	0	183.207	0.389	10	30		ACEERN
C#Cc1ccc(N)nc1C	72231313	166040661	/nfs/dbraw/zinc/04/06/61/166040661.db2.gz	ODIWBJZDPLVTSE-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C#Cc1cc(C(=O)OC)n(C)n1	39058440	166040676	/nfs/dbraw/zinc/04/06/76/166040676.db2.gz	WDMBDYIZYGOWJP-UHFFFAOYSA-N	0	0	164.164	0.188	10	30		ACEERN
C#Cc1cc(C#C)nc(N)n1	45787145	166040683	/nfs/dbraw/zinc/04/06/83/166040683.db2.gz	AORBRGZDIMMQPJ-UHFFFAOYSA-N	0	0	143.149	0.021	10	30		ACEERN
C#C[C@]1(O)CCO[C@@H](C)C1	39049524	166040704	/nfs/dbraw/zinc/04/07/04/166040704.db2.gz	FNUAWJMDRRUKRG-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@]1(O)CC[C@@H](C)C1=O	39049343	166040725	/nfs/dbraw/zinc/04/07/25/166040725.db2.gz	OHMPACJSPRLFEP-SVRRBLITSA-N	0	0	138.166	0.350	10	30		ACEERN
C#Cc1ccc(CON)cn1	39049633	166040756	/nfs/dbraw/zinc/04/07/56/166040756.db2.gz	SYZXPEIIMHBYHP-UHFFFAOYSA-N	0	0	148.165	0.453	10	30		ACEERN
C#Cc1cc(C)nc(N)n1	34188342	166040799	/nfs/dbraw/zinc/04/07/99/166040799.db2.gz	INIUVFVMRGEURW-UHFFFAOYSA-N	0	0	133.154	0.349	10	30		ACEERN
C#C[C@]1(OC(N)=O)CCC[C@@H](O)C1	39094455	166040806	/nfs/dbraw/zinc/04/08/06/166040806.db2.gz	LODCQMHQFQOYSE-APPZFPTMSA-N	0	0	183.207	0.389	10	30		ACEERN
C#C[C@]1(OC(N)=O)CCCC[C@H]1O	39094510	166040842	/nfs/dbraw/zinc/04/08/42/166040842.db2.gz	MNQJMGOUKMSDLW-APPZFPTMSA-N	0	0	183.207	0.389	10	30		ACEERN
C#Cc1ccc(C)nc1N	72231314	166040848	/nfs/dbraw/zinc/04/08/48/166040848.db2.gz	WGZTWEISOCCLBN-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C#C[C@]12N=CC=C1C=CN2	39048946	166040868	/nfs/dbraw/zinc/04/08/68/166040868.db2.gz	PQFKZWXKBVUJOC-QMMMGPOBSA-N	0	0	130.150	0.444	10	30		ACEERN
C#C[C@]1(O)CCC[C@H](O)C1	39049531	166040945	/nfs/dbraw/zinc/04/09/45/166040945.db2.gz	CQHMEZCKQJNHTK-YUMQZZPRSA-N	0	0	140.182	0.286	10	30		ACEERN
C#Cc1cc(C)oc(=O)c1	27099055	166040947	/nfs/dbraw/zinc/04/09/47/166040947.db2.gz	YOYXVALSFJOPNG-UHFFFAOYSA-N	0	0	134.134	0.930	10	30		ACEERN
C#Cc1cc(C)cnc1N	95933242	166040959	/nfs/dbraw/zinc/04/09/59/166040959.db2.gz	HEESMXQXYWSDFF-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C#C[C@H](NC)c1ncc(C)cn1	132694425	343902419	/nfs/dbraw/zinc/90/24/19/343902419.db2.gz	AZGLQVPQYLHATR-QMMMGPOBSA-N	0	0	161.208	0.679	10	30		ACEERN
C#Cc1c(N)cc(C)oc1=O	39049747	166041022	/nfs/dbraw/zinc/04/10/22/166041022.db2.gz	FTFNCXCLMADRRD-UHFFFAOYSA-N	0	0	149.149	0.512	10	30		ACEERN
C#Cc1ccc(C)[n+]([O-])c1	72231230	166041149	/nfs/dbraw/zinc/04/11/49/166041149.db2.gz	QRPYICIVTREBHK-UHFFFAOYSA-N	0	0	133.150	0.610	10	30		ACEERN
C#Cc1ccc(=O)n(C(C)C)n1	39103798	166041167	/nfs/dbraw/zinc/04/11/67/166041167.db2.gz	DXNBBCSOJJUVJX-UHFFFAOYSA-N	0	0	162.192	0.806	10	30		ACEERN
C#Cc1c[nH]ccc1=O	34411956	166041182	/nfs/dbraw/zinc/04/11/82/166041182.db2.gz	KPSWCTSXCGEKTR-UHFFFAOYSA-N	0	0	119.123	0.356	10	30		ACEERN
C#Cc1ccc(C)c[n+]1[O-]	370546	166041208	/nfs/dbraw/zinc/04/12/08/166041208.db2.gz	QHKMSCJGDWVNQX-UHFFFAOYSA-N	0	0	133.150	0.610	10	30		ACEERN
C#Cc1c(O)cc(C)[nH]c1=O	39049753	166041307	/nfs/dbraw/zinc/04/13/07/166041307.db2.gz	VHMFMNBINHUFNY-UHFFFAOYSA-N	0	0	149.149	0.370	10	30		ACEERN
C#C[C@]1(O)CC[C@H](C)C1=O	39049345	166041371	/nfs/dbraw/zinc/04/13/71/166041371.db2.gz	OHMPACJSPRLFEP-XPUUQOCRSA-N	0	0	138.166	0.350	10	30		ACEERN
C#Cc1ccc(N)c(N)c1	39049066	166041464	/nfs/dbraw/zinc/04/14/64/166041464.db2.gz	SRWLSKLYZINFNG-UHFFFAOYSA-N	0	0	132.166	0.832	10	30		ACEERN
C#Cc1cc(=O)cc[nH]1	104459485	166041511	/nfs/dbraw/zinc/04/15/11/166041511.db2.gz	AFXADXOEWYLBKD-UHFFFAOYSA-N	0	0	119.123	0.769	10	30		ACEERN
C#Cc1cnc(=O)[nH]c1C	39049118	166041675	/nfs/dbraw/zinc/04/16/75/166041675.db2.gz	TYVRRZQQWISKCV-UHFFFAOYSA-N	0	0	134.138	0.060	10	30		ACEERN
C#Cc1ccc(C[C@@H]([NH3+])C(=O)[O-])cc1	38392140	166041743	/nfs/dbraw/zinc/04/17/43/166041743.db2.gz	PPDNGMUGVMESGE-SNVBAGLBSA-N	0	0	189.214	0.622	10	30		ACEERN
C#Cc1ccc(C#C)n1C	39048951	166041751	/nfs/dbraw/zinc/04/17/51/166041751.db2.gz	BJWWJSHWZBSTMD-UHFFFAOYSA-N	0	0	129.162	0.988	10	30		ACEERN
C#Cc1cc[n+]([O-])cc1	72230795	166041790	/nfs/dbraw/zinc/04/17/90/166041790.db2.gz	RFIPGLZLBQRTSP-UHFFFAOYSA-N	0	0	119.123	0.301	10	30		ACEERN
C#Cc1cc([N+](=O)[O-])ccn1	196902325	166041803	/nfs/dbraw/zinc/04/18/03/166041803.db2.gz	ACBLXJUJZVBWQS-UHFFFAOYSA-N	0	0	148.121	0.971	10	30		ACEERN
C#C[C@]1(OC(N)=O)CCC[C@H](O)C1	39094451	166041842	/nfs/dbraw/zinc/04/18/42/166041842.db2.gz	LODCQMHQFQOYSE-CBAPKCEASA-N	0	0	183.207	0.389	10	30		ACEERN
C#Cc1nc[nH]c1C#N	34405438	166041871	/nfs/dbraw/zinc/04/18/71/166041871.db2.gz	XGLWVTWOUNGGLJ-UHFFFAOYSA-N	0	0	117.111	0.263	10	30		ACEERN
C#Cc1c(CO)cnc(C)c1O	104147709	166041937	/nfs/dbraw/zinc/04/19/37/166041937.db2.gz	JNCTYICYMGUAAK-UHFFFAOYSA-N	0	0	163.176	0.569	10	30		ACEERN
C#Cc1c[nH]c2ncncc12	24730178	166041973	/nfs/dbraw/zinc/04/19/73/166041973.db2.gz	ROKBSFDEEAYHED-UHFFFAOYSA-N	0	0	143.149	0.939	10	30		ACEERN
C#Cc1cccc(NCC(N)=O)c1	20034408	166042314	/nfs/dbraw/zinc/04/23/14/166042314.db2.gz	YFJXXTJAADJDPB-UHFFFAOYSA-N	0	0	174.203	0.565	10	30		ACEERN
C#Cc1ccc[n+]([O-])c1	72230794	166042616	/nfs/dbraw/zinc/04/26/16/166042616.db2.gz	VEORPOJZRSZZOX-UHFFFAOYSA-N	0	0	119.123	0.301	10	30		ACEERN
C#Cc1cccc(CCNC(C)=O)n1	39125906	166042701	/nfs/dbraw/zinc/04/27/01/166042701.db2.gz	SRWFZJWOAJZLRU-UHFFFAOYSA-N	0	0	188.230	0.742	10	30		ACEERN
C#Cc1cccc(N)c1N	39049063	166042743	/nfs/dbraw/zinc/04/27/43/166042743.db2.gz	JLKDYJYDGUASJT-UHFFFAOYSA-N	0	0	132.166	0.832	10	30		ACEERN
C#Cc1cccc(NCCC(N)=O)c1	36925696	166043230	/nfs/dbraw/zinc/04/32/30/166043230.db2.gz	GAFZAPLSRMQDOA-UHFFFAOYSA-N	0	0	188.230	0.955	10	30		ACEERN
C#Cc1cnc(N)cc1C	34049583	166043417	/nfs/dbraw/zinc/04/34/17/166043417.db2.gz	CMJOZKYNXSVRGC-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
COC(=O)C#Cc1cc(C)nnc1C	132676751	343902437	/nfs/dbraw/zinc/90/24/37/343902437.db2.gz	YYAXXQSTFCOZRL-UHFFFAOYSA-N	0	0	190.202	0.618	10	30		ACEERN
C(#C[C@@H]1COCCN1)c1ccno1	34115673	166043463	/nfs/dbraw/zinc/04/34/63/166043463.db2.gz	KWZNPHVOINXGLV-MRVPVSSYSA-N	0	0	178.191	0.015	10	30		ACEERN
C#Cc1ncn(C)c1C#C	19054192	166043482	/nfs/dbraw/zinc/04/34/82/166043482.db2.gz	ZXUANMKJOKFEEQ-UHFFFAOYSA-N	0	0	130.150	0.383	10	30		ACEERN
C#Cc1ncc2cc[nH]c2n1	89223974	166043485	/nfs/dbraw/zinc/04/34/85/166043485.db2.gz	BDQLIDULXMBJNN-UHFFFAOYSA-N	0	0	143.149	0.939	10	30		ACEERN
C#Cn1ccnc1C#CCOC	39081381	166043528	/nfs/dbraw/zinc/04/35/28/166043528.db2.gz	AVFYHMHFDOZJCP-UHFFFAOYSA-N	0	0	160.176	0.320	10	30		ACEERN
C#Cc1nc(C(=O)OCC)co1	38350323	166043589	/nfs/dbraw/zinc/04/35/89/166043589.db2.gz	HOBJTKPWDGVNHQ-UHFFFAOYSA-N	0	0	165.148	0.833	10	30		ACEERN
C#Cc1cnc(F)cn1	95774807	166043595	/nfs/dbraw/zinc/04/35/95/166043595.db2.gz	CAUCXXKTWHVDQK-UHFFFAOYSA-N	0	0	122.102	0.597	10	30		ACEERN
C#Cc1cnc(NC)nc1	39120876	166043598	/nfs/dbraw/zinc/04/35/98/166043598.db2.gz	RPTLXNHKXKCNQT-UHFFFAOYSA-N	0	0	133.154	0.500	10	30		ACEERN
C#Cc1ncc([N+](=O)[O-])cn1	95761589	166043604	/nfs/dbraw/zinc/04/36/04/166043604.db2.gz	TUXIPDHSFRHIKY-UHFFFAOYSA-N	0	0	149.109	0.366	10	30		ACEERN
C#Cc1ncc(Cl)nc1N	299889018	166043620	/nfs/dbraw/zinc/04/36/20/166043620.db2.gz	CFFZXSVYEWXBMR-UHFFFAOYSA-N	0	0	153.572	0.694	10	30		ACEERN
C#Cc1cnn(C)c1C#C	19054184	166043623	/nfs/dbraw/zinc/04/36/23/166043623.db2.gz	RQQNXPPFICJYNG-UHFFFAOYSA-N	0	0	130.150	0.383	10	30		ACEERN
C#Cc1cncc(C=O)c1	38972859	166043909	/nfs/dbraw/zinc/04/39/09/166043909.db2.gz	POPXBLXAVUEVOL-UHFFFAOYSA-N	0	0	131.134	0.875	10	30		ACEERN
C(#C[C@H]1COCCN1)c1ccno1	34115674	166044047	/nfs/dbraw/zinc/04/40/47/166044047.db2.gz	KWZNPHVOINXGLV-QMMMGPOBSA-N	0	0	178.191	0.015	10	30		ACEERN
C#Cc1nccnc1C#C	39048953	166044133	/nfs/dbraw/zinc/04/41/33/166044133.db2.gz	ICMCNPRRWIIQAY-UHFFFAOYSA-N	0	0	128.134	0.439	10	30		ACEERN
C#Cc1ncccc1C=O	95616337	166044136	/nfs/dbraw/zinc/04/41/36/166044136.db2.gz	KGOYAULZWWJZHT-UHFFFAOYSA-N	0	0	131.134	0.875	10	30		ACEERN
C#Cc1csc(CO)n1	39134641	166044143	/nfs/dbraw/zinc/04/41/43/166044143.db2.gz	IGXZUEUIJGIZPK-UHFFFAOYSA-N	0	0	139.179	0.617	10	30		ACEERN
C(#Cc1cncnc1)c1cncnc1	90584297	166044199	/nfs/dbraw/zinc/04/41/99/166044199.db2.gz	ITQRRYPPEVHFTI-UHFFFAOYSA-N	0	0	182.186	0.666	10	30		ACEERN
C#Cc1cncc([N+](=O)[O-])c1	114035965	166044215	/nfs/dbraw/zinc/04/42/15/166044215.db2.gz	XIFBZSQYHIGPDC-UHFFFAOYSA-N	0	0	148.121	0.971	10	30		ACEERN
C#Cc1cncnc1OC	39049098	166044222	/nfs/dbraw/zinc/04/42/22/166044222.db2.gz	ZLLDHQVJDJGXLC-UHFFFAOYSA-N	0	0	134.138	0.467	10	30		ACEERN
C#Cc1n[nH]cc1C(=O)OC	39049806	166044245	/nfs/dbraw/zinc/04/42/45/166044245.db2.gz	DXYOXSIUEAYZDU-UHFFFAOYSA-N	0	0	150.137	0.178	10	30		ACEERN
C#Cc1ncc(C(=O)OC)s1	117662480	166044335	/nfs/dbraw/zinc/04/43/35/166044335.db2.gz	HYMDHCXDWLJTLO-UHFFFAOYSA-N	0	0	167.189	0.911	10	30		ACEERN
C#Cc1cnccc1C(=O)OC	95761564	166044371	/nfs/dbraw/zinc/04/43/71/166044371.db2.gz	CKORHGOJLIQVRX-UHFFFAOYSA-N	0	0	161.160	0.850	10	30		ACEERN
C#Cc1cnc(N)s1	39134611	166044475	/nfs/dbraw/zinc/04/44/75/166044475.db2.gz	ZOANNWMYAULKAT-UHFFFAOYSA-N	0	0	124.168	0.707	10	30		ACEERN
C#Cc1cncnc1C#C	39048954	166044861	/nfs/dbraw/zinc/04/48/61/166044861.db2.gz	CSZMVLCFYLTARW-UHFFFAOYSA-N	0	0	128.134	0.439	10	30		ACEERN
C#CC1N=NC(=S)S1	39140429	166044976	/nfs/dbraw/zinc/04/49/76/166044976.db2.gz	UQHRJJFHPHVRDR-UHFFFAOYSA-N	0	0	142.208	0.808	10	30		ACEERN
C#Cc1nc(CO)cs1	39049486	166044977	/nfs/dbraw/zinc/04/49/77/166044977.db2.gz	RKERPGZOCHXPTN-UHFFFAOYSA-N	0	0	139.179	0.617	10	30		ACEERN
C#Cc1cnc(OC)nc1N	39049751	166044996	/nfs/dbraw/zinc/04/49/96/166044996.db2.gz	NMWXKZPSPHSPLW-UHFFFAOYSA-N	0	0	149.153	0.049	10	30		ACEERN
C#Cc1ncc(Br)nc1N	299889384	166045025	/nfs/dbraw/zinc/04/50/25/166045025.db2.gz	IOVJYRKPHLDXGV-UHFFFAOYSA-N	0	0	198.023	0.803	10	30		ACEERN
C#Cc1nc(C#N)c(C#N)n1C	39080822	166045050	/nfs/dbraw/zinc/04/50/50/166045050.db2.gz	FQDGYBODOQFYMK-UHFFFAOYSA-N	0	0	156.148	0.145	10	30		ACEERN
C#Cc1ncc(C(=O)OCC)o1	238271296	166045060	/nfs/dbraw/zinc/04/50/60/166045060.db2.gz	GFGYTEXOZKMWDV-UHFFFAOYSA-N	0	0	165.148	0.833	10	30		ACEERN
C#Cc1nc(C)ccc1N	39049005	166045072	/nfs/dbraw/zinc/04/50/72/166045072.db2.gz	GPTCTFGMDQCTLB-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C#Cc1cnc(N(C)C)nc1	95761580	166045086	/nfs/dbraw/zinc/04/50/86/166045086.db2.gz	AOJKYZXDDYILLR-UHFFFAOYSA-N	0	0	147.181	0.524	10	30		ACEERN
C#Cc1cnc(Cl)nc1N	95642599	166045087	/nfs/dbraw/zinc/04/50/87/166045087.db2.gz	TWHYSQQUHYMYKX-UHFFFAOYSA-N	0	0	153.572	0.694	10	30		ACEERN
C#Cn1cnc2ncncc21	39052453	166045093	/nfs/dbraw/zinc/04/50/93/166045093.db2.gz	LCPWHDXAGGMVHC-UHFFFAOYSA-N	0	0	144.137	0.265	10	30		ACEERN
C#CC1OC(C#C)C(=O)C1=O	100185065	166045105	/nfs/dbraw/zinc/04/51/05/166045105.db2.gz	QLLLJMHSCRQUAR-UHFFFAOYSA-N	0	0	148.117	0.653	10	30		ACEERN
C#Cc1nccc(C(=O)OC)n1	95761585	166045202	/nfs/dbraw/zinc/04/52/02/166045202.db2.gz	PBCPJTOXAQVNSW-UHFFFAOYSA-N	0	0	162.148	0.245	10	30		ACEERN
C(=N/n1cncn1)\c1ccncc1	248315	166045898	/nfs/dbraw/zinc/04/58/98/166045898.db2.gz	IUPNDTQEGXUGMA-VZUCSPMQSA-N	0	0	173.179	0.555	10	30		ACEERN
C(=N/n1cnnn1)\c1ccccc1	2565577	166046234	/nfs/dbraw/zinc/04/62/34/166046234.db2.gz	AKFXQUFCGNEGNK-UXBLZVDNSA-N	0	0	173.179	0.555	10	30		ACEERN
C(C[C@H]1CO1)C[C@H]1CO1	2037978	166046320	/nfs/dbraw/zinc/04/63/20/166046320.db2.gz	QWWBCQNZFMNNKJ-BQBZGAKWSA-N	0	0	128.171	0.954	10	30		ACEERN
C(=N\n1cnnc1)\c1ccccn1	255701	166046556	/nfs/dbraw/zinc/04/65/56/166046556.db2.gz	JNYAGRACSHHMGP-XGICHPGQSA-N	0	0	173.179	0.555	10	30		ACEERN
C(C[C@H]1CO1)C[C@@H]1CO1	2037977	166046788	/nfs/dbraw/zinc/04/67/88/166046788.db2.gz	QWWBCQNZFMNNKJ-KNVOCYPGSA-N	0	0	128.171	0.954	10	30		ACEERN
C(C[C@H]1CO1)OCC[C@@H]1CO1	2023118	166046794	/nfs/dbraw/zinc/04/67/94/166046794.db2.gz	CMZHETMDWDVBCX-OCAPTIKFSA-N	0	0	158.197	0.581	10	30		ACEERN
C(C[C@H]1CO1)OCC[C@H]1CO1	2023120	166046846	/nfs/dbraw/zinc/04/68/46/166046846.db2.gz	CMZHETMDWDVBCX-YUMQZZPRSA-N	0	0	158.197	0.581	10	30		ACEERN
C(=N/n1cncn1)\c1ccco1	248306	166046984	/nfs/dbraw/zinc/04/69/84/166046984.db2.gz	RAJVWHYDRNJNIG-RUDMXATFSA-N	0	0	162.152	0.753	10	30		ACEERN
C(=N\n1cnnc1)\c1ccco1	1877793	166047091	/nfs/dbraw/zinc/04/70/91/166047091.db2.gz	ULWDENLECZLBSK-WMZJFQQLSA-N	0	0	162.152	0.753	10	30		ACEERN
C(C[C@@H]1CO1)C[C@@H]1CO1	2037979	166047146	/nfs/dbraw/zinc/04/71/46/166047146.db2.gz	QWWBCQNZFMNNKJ-RNFRBKRXSA-N	0	0	128.171	0.954	10	30		ACEERN
C(=N\n1cnnc1)\c1ccncc1	255676	166047485	/nfs/dbraw/zinc/04/74/85/166047485.db2.gz	LDLQZUNGAXMYIF-XGICHPGQSA-N	0	0	173.179	0.555	10	30		ACEERN
C(C[C@@H]1CO1)OCC[C@@H]1CO1	2023126	166047501	/nfs/dbraw/zinc/04/75/01/166047501.db2.gz	CMZHETMDWDVBCX-HTQZYQBOSA-N	0	0	158.197	0.581	10	30		ACEERN
C/C(=C\CC#N)[C@@H]([NH3+])C(=O)[O-]	39057724	166048211	/nfs/dbraw/zinc/04/82/11/166048211.db2.gz	HHBVTGMOXODUGY-MXTDHUQFSA-N	0	0	154.169	0.258	10	30		ACEERN
C/C(=C/CCC=O)CO	75522961	166048298	/nfs/dbraw/zinc/04/82/98/166048298.db2.gz	XCFFYNBFOMZCMU-DAXSKMNVSA-N	0	0	128.171	0.904	10	30		ACEERN
C#C[C@H](N)c1ncc(C)cn1	132664204	343902456	/nfs/dbraw/zinc/90/24/56/343902456.db2.gz	KORAHGVAQYMPNO-ZETCQYMHSA-N	0	0	147.181	0.418	10	30		ACEERN
C/C(=N/O)NC1=NCCC1	73647486	166050293	/nfs/dbraw/zinc/05/02/93/166050293.db2.gz	BAJFERIMXBUQJH-UHFFFAOYSA-N	0	0	141.174	0.576	10	30		ACEERN
C/C(=N/N)c1cccnc1	39050641	166050426	/nfs/dbraw/zinc/05/04/26/166050426.db2.gz	ROPXFEZINPKBAU-POHAHGRESA-N	0	0	135.170	0.764	10	30		ACEERN
CC(=NNc1ccccc1)C(N)=O	108908990	166050656	/nfs/dbraw/zinc/05/06/56/166050656.db2.gz	KJFWWZQUAYQLAF-XFFZJAGNSA-N	0	0	177.207	0.960	10	30		ACEERN
C/C(=N/NC(=S)NN)c1ccco1	33782422	166050660	/nfs/dbraw/zinc/05/06/60/166050660.db2.gz	RBNXAFXYKLJKMB-YHYXMXQVSA-N	0	0	198.251	0.341	10	30		ACEERN
C/C(=N/O)[C@@H](C)NO	100095641	166050795	/nfs/dbraw/zinc/05/07/95/166050795.db2.gz	POTUSMPXERDPME-YUOGIEJVSA-N	0	0	118.136	0.204	10	30		ACEERN
C#C[C@@H](NC)c1ncc(C)cn1	132694235	343902464	/nfs/dbraw/zinc/90/24/64/343902464.db2.gz	AZGLQVPQYLHATR-MRVPVSSYSA-N	0	0	161.208	0.679	10	30		ACEERN
C/C(=N/O)[C@H](C)NO	100095644	166051120	/nfs/dbraw/zinc/05/11/20/166051120.db2.gz	POTUSMPXERDPME-HOCGOHTDSA-N	0	0	118.136	0.204	10	30		ACEERN
C/C(=N/NC(N)=S)c1cnccn1	5830973	166051348	/nfs/dbraw/zinc/05/13/48/166051348.db2.gz	LNRWBLGPWCJQEM-WZUFQYTHSA-N	0	0	195.251	0.034	10	30	in-vivo	ACEERN
C/C(=N/N)c1ccccn1	5830838	166051470	/nfs/dbraw/zinc/05/14/70/166051470.db2.gz	VORLUOBZMKFUAV-POHAHGRESA-N	0	0	135.170	0.764	10	30		ACEERN
CC(=NN)c1nc2cccnc2[nH]1	44551544	166051571	/nfs/dbraw/zinc/05/15/71/166051571.db2.gz	MFRHKCZFVMWIIF-ACAGNQJTSA-N	0	0	175.195	0.641	10	30		ACEERN
C/C(=N/N)c1cnccn1	95918553	166052033	/nfs/dbraw/zinc/05/20/33/166052033.db2.gz	PIJIICDDLHBJPF-YHYXMXQVSA-N	0	0	136.158	0.159	10	30		ACEERN
C/C(=N/NC(N)=S)c1ccccn1	18144767	166052202	/nfs/dbraw/zinc/05/22/02/166052202.db2.gz	RIFVPOHZBSIFRL-WDZFZDKYSA-N	0	0	194.263	0.639	10	30		ACEERN
C/C(=N/CO)c1ccccn1	39050908	166052366	/nfs/dbraw/zinc/05/23/66/166052366.db2.gz	KPZIJWMGZLDATC-YFHOEESVSA-N	0	0	150.181	0.840	10	30		ACEERN
CC(Nc1nc[nH]n1)=C1CCOC1=O	102653268	166052753	/nfs/dbraw/zinc/05/27/53/166052753.db2.gz	SHWHMSOYMXRBHU-XDELZERXSA-N	0	0	194.194	0.460	10	30		ACEERN
C/C(=N\O)[C@@H](C)NO	5356892	166052831	/nfs/dbraw/zinc/05/28/31/166052831.db2.gz	POTUSMPXERDPME-RCKKWUQYSA-N	0	0	118.136	0.204	10	30		ACEERN
C/C(=N\O)[C@H](C)NO	5353810	166052890	/nfs/dbraw/zinc/05/28/90/166052890.db2.gz	POTUSMPXERDPME-UOYFYXIZSA-N	0	0	118.136	0.204	10	30		ACEERN
C/C(=N/O)c1nccn1C	100269080	166053084	/nfs/dbraw/zinc/05/30/84/166053084.db2.gz	JBCXLJLZKOTBAY-YVMONPNESA-N	0	0	139.158	0.618	10	30		ACEERN
C/C(=N/O)c1ccnnc1	100198913	166053904	/nfs/dbraw/zinc/05/39/04/166053904.db2.gz	VZLVCKCREOIMDC-UITAMQMPSA-N	0	0	137.142	0.675	10	30		ACEERN
C/C(=N\N)c1c(C)cc(C)[nH]c1=O	4669904	166054185	/nfs/dbraw/zinc/05/41/85/166054185.db2.gz	DKCBSVNGWPOMOJ-KPKJPENVSA-N	0	0	179.223	0.674	10	30		ACEERN
C/C(=N/[O-])c1ncccn1	100189605	166054359	/nfs/dbraw/zinc/05/43/59/166054359.db2.gz	XJYKGFXWZAXNBO-UITAMQMPSA-N	0	0	137.142	0.675	10	30		ACEERN
CC(N=NC(N)=[NH2+])C1CC1	5287874	166054434	/nfs/dbraw/zinc/05/44/34/166054434.db2.gz	WUARTDBPJHBRKZ-RUDMXATFSA-N	0	0	140.190	0.255	10	30		ACEERN
CC(N=NC(N)=S)c1cnccn1	26974934	166054584	/nfs/dbraw/zinc/05/45/84/166054584.db2.gz	LNRWBLGPWCJQEM-VZUCSPMQSA-N	0	0	195.251	0.445	10	30		ACEERN
C/C(=N\O)C(C)(C)NO	100386859	166054675	/nfs/dbraw/zinc/05/46/75/166054675.db2.gz	DPAMIRDQDRAUKA-GQCTYLIASA-N	0	0	132.163	0.594	10	30		ACEERN
CC(=NNC(N)=[NH2+])c1ccncc1	34751856	166054788	/nfs/dbraw/zinc/05/47/88/166054788.db2.gz	GFSHWYNRHCLFMR-WUXMJOGZSA-N	0	0	177.211	0.079	10	30		ACEERN
CC(Nc1nc[nH]n1)=C1CCOC1=O	102653264	166054898	/nfs/dbraw/zinc/05/48/98/166054898.db2.gz	SHWHMSOYMXRBHU-BGOHJYOJSA-N	0	0	194.194	0.460	10	30		ACEERN
C/C(=N\O)C(C)(C)[NH3+]	33797273	166054982	/nfs/dbraw/zinc/05/49/82/166054982.db2.gz	JVMJGSVRQJSDHL-QPJJXVBHSA-N	0	0	116.164	0.574	10	30		ACEERN
C/C(C=O)=N\NC(C)(C)C	75528854	166055628	/nfs/dbraw/zinc/05/56/28/166055628.db2.gz	RRCSHRXMWZHCFS-SOFGYWHQSA-N	0	0	142.202	0.949	10	30		ACEERN
C/C(=N\O)c1cncnc1	39052253	166055693	/nfs/dbraw/zinc/05/56/93/166055693.db2.gz	DKVHIPXYJKCXOQ-WEVVVXLNSA-N	0	0	137.142	0.675	10	30		ACEERN
C/C(=N\OCC(N)=O)c1ccccc1	169344787	166056113	/nfs/dbraw/zinc/05/61/13/166056113.db2.gz	BJUDUUJPVOLVOZ-XYOKQWHBSA-N	0	0	192.218	0.913	10	30		ACEERN
CC(Cc1ccccn1)N=N	39050768	166057030	/nfs/dbraw/zinc/05/70/30/166057030.db2.gz	DTCNWTBOQWZQFJ-XFFZJAGNSA-N	0	0	149.197	0.959	10	30		ACEERN
CC(N)=NC(=O)c1ccc(N)cc1	39264139	166058026	/nfs/dbraw/zinc/05/80/26/166058026.db2.gz	FSDDRVZHXGKBQR-UHFFFAOYSA-N	0	0	177.207	0.786	10	30		ACEERN
CC(=N)Nc1nnc(C)c(C)n1	206561946	166058085	/nfs/dbraw/zinc/05/80/85/166058085.db2.gz	BBWJGFXEYGQJKA-UHFFFAOYSA-N	0	0	165.200	0.497	10	30		ACEERN
CC(N)=CC(=O)OCCC#N	102996172	166058101	/nfs/dbraw/zinc/05/81/01/166058101.db2.gz	QTKRICXKOUIGOK-WAYWQWQTSA-N	0	0	154.169	0.306	10	30		ACEERN
CC(N)=CC(=O)OCCC#N	34121277	166058308	/nfs/dbraw/zinc/05/83/08/166058308.db2.gz	QTKRICXKOUIGOK-AATRIKPKSA-N	0	0	154.169	0.306	10	30	in-vitro	ACEERN
C/C=C(\N)C(=O)OCCC#N	100099773	166059201	/nfs/dbraw/zinc/05/92/01/166059201.db2.gz	MOZGWPPJHBVREU-KXFIGUGUSA-N	0	0	154.169	0.306	10	30		ACEERN
C/C=C(\C)C(=O)[C@@H](C)O	100217794	166059772	/nfs/dbraw/zinc/05/97/72/166059772.db2.gz	YWLBMHFKFUBWGM-BMMSZFGTSA-N	0	0	128.171	0.903	10	30		ACEERN
C/C=C(\C)C(=O)[C@H](C)O	100217797	166059947	/nfs/dbraw/zinc/05/99/47/166059947.db2.gz	YWLBMHFKFUBWGM-OVCGOVNKSA-N	0	0	128.171	0.903	10	30		ACEERN
C/C=C/C1=C(C)C[C@@](O)(C(N)=O)C1=O	62720290	166061592	/nfs/dbraw/zinc/06/15/92/166061592.db2.gz	RZQUXZXNPUYCBB-FSIBCCDJSA-N	0	0	195.218	0.068	10	30		ACEERN
C/C=C/C1=C(C)C[C@](O)(C(N)=O)C1=O	62720287	166061819	/nfs/dbraw/zinc/06/18/19/166061819.db2.gz	RZQUXZXNPUYCBB-HMDXOVGESA-N	0	0	195.218	0.068	10	30		ACEERN
C/C=C/COCC=O	51174025	166063617	/nfs/dbraw/zinc/06/36/17/166063617.db2.gz	XMYMKKRXVHNGPK-NSCUHMNNSA-N	0	0	114.144	0.778	10	30		ACEERN
C/C=C/OC[C@H]1CO1	5132886	166064624	/nfs/dbraw/zinc/06/46/24/166064624.db2.gz	QXONIHMUSQFKJU-SZKDQXIBSA-N	0	0	114.144	0.935	10	30		ACEERN
C/C=C/[C@@](N)(C#N)CF	34327995	166064919	/nfs/dbraw/zinc/06/49/19/166064919.db2.gz	OYFLWBBZCSCSAM-SZKDQXIBSA-N	0	0	128.150	0.753	10	30		ACEERN
C/C=C/[C@H](O)CC#N	75518083	166065313	/nfs/dbraw/zinc/06/53/13/166065313.db2.gz	PDDCYLORRQRXIB-SZKDQXIBSA-N	0	0	111.144	0.837	10	30		ACEERN
C/C=C/[C@@H](O)CC#N	75518094	166065353	/nfs/dbraw/zinc/06/53/53/166065353.db2.gz	PDDCYLORRQRXIB-YRFDSLTASA-N	0	0	111.144	0.837	10	30		ACEERN
C/C=C/[C@@H](O)C=O	5819582	166065601	/nfs/dbraw/zinc/06/56/01/166065601.db2.gz	JJLSZMKALCAFKO-WVSAJJKCSA-N	0	0	100.117	0.122	10	30		ACEERN
C/C=C/[C@H]1C[C@@]1(N)C#N	39073994	166065606	/nfs/dbraw/zinc/06/56/06/166065606.db2.gz	FPGAMYWMKKVXRD-AJFYLEMGSA-N	0	0	122.171	0.803	10	30		ACEERN
C/C=C/OC[C@@H]1CO1	5132885	166066213	/nfs/dbraw/zinc/06/62/13/166066213.db2.gz	QXONIHMUSQFKJU-YRFDSLTASA-N	0	0	114.144	0.935	10	30		ACEERN
C/C=C1\C(=O)C=C2NCC[C@@H]3O[C@@]213	100304648	166066340	/nfs/dbraw/zinc/06/63/40/166066340.db2.gz	HMBHMEJEJFRMFV-GIVNNSNTSA-N	0	0	177.203	0.530	10	30	in-vitro	ACEERN
C/C=C1\C(=O)C=C2NCC[C@H]3O[C@]213	100304660	166067061	/nfs/dbraw/zinc/06/70/61/166067061.db2.gz	HMBHMEJEJFRMFV-GLWCVISYSA-N	0	0	177.203	0.530	10	30	in-vitro	ACEERN
C/C=C/c1c[n+]([O-])c(N)c(C#N)n1	39114007	166067242	/nfs/dbraw/zinc/06/72/42/166067242.db2.gz	KPLUOLQWGQVTFT-NSCUHMNNSA-N	0	0	176.179	0.202	10	30		ACEERN
C/C=C/[C@](N)(C#N)CF	34327994	166067246	/nfs/dbraw/zinc/06/72/46/166067246.db2.gz	OYFLWBBZCSCSAM-YRFDSLTASA-N	0	0	128.150	0.753	10	30		ACEERN
C/C=C/c1cnc(C#N)c(N)n1	75544526	166067260	/nfs/dbraw/zinc/06/72/60/166067260.db2.gz	KNJKNBTUWCKLHI-NSCUHMNNSA-N	0	0	160.180	0.964	10	30		ACEERN
C/C=C\C(=O)[C@@H](C)O	100216566	166068191	/nfs/dbraw/zinc/06/81/91/166068191.db2.gz	YDSOBVLDHPZOGB-CLBPYYFESA-N	0	0	114.144	0.512	10	30		ACEERN
C/C=C\C(=O)[C@H](C)O	100216571	166068428	/nfs/dbraw/zinc/06/84/28/166068428.db2.gz	YDSOBVLDHPZOGB-XUELKZDXSA-N	0	0	114.144	0.512	10	30		ACEERN
CN/C(=[NH+]\C)SCCC(=O)[O-]	28234158	166068936	/nfs/dbraw/zinc/06/89/36/166068936.db2.gz	DLUJJZDFCHBMED-UHFFFAOYSA-N	0	0	176.241	0.400	10	30		ACEERN
C/C=N\Nc1ccn(C)c(=O)n1	39082319	166068973	/nfs/dbraw/zinc/06/89/73/166068973.db2.gz	QPUUCAYEQOCPRT-BAQGIRSFSA-N	0	0	166.184	0.198	10	30		ACEERN
CN=C(S)c1[nH]cnc1N	22130314	166069016	/nfs/dbraw/zinc/06/90/16/166069016.db2.gz	BWONIEUASUFNCV-UHFFFAOYSA-N	0	0	156.214	0.298	10	30		ACEERN
CCN=Nc1ncccn1	39052922	166069118	/nfs/dbraw/zinc/06/91/18/166069118.db2.gz	CYADYCNPJKVJKE-MBXJOHMKSA-N	0	0	136.158	0.894	10	30		ACEERN
C/N=C(\C)N(C)C(C)=O	39077670	166069121	/nfs/dbraw/zinc/06/91/21/166069121.db2.gz	NFPVFWVECIUZQD-FNORWQNLSA-N	0	0	128.175	0.513	10	30		ACEERN
CC=NOC(=O)CC(C)=O	100219262	166069151	/nfs/dbraw/zinc/06/91/51/166069151.db2.gz	ZQZRZCIPCJKVJL-SBYNAHCQSA-N	0	0	143.142	0.997	10	30		ACEERN
C/C=N/C1=NN(CCO)CC1	39133929	166069172	/nfs/dbraw/zinc/06/91/72/166069172.db2.gz	NZWVQUKMEYAWNI-KRXBUXKQSA-N	0	0	155.201	0.089	10	30		ACEERN
C/C=N/NCC	5650366	166069205	/nfs/dbraw/zinc/06/92/05/166069205.db2.gz	ZVIGWRFKAYDBHV-HWKANZROSA-N	0	0	86.138	0.602	10	30		ACEERN
C/C=C\c1c[n+]([O-])c(N)c(C#N)n1	39114006	166069207	/nfs/dbraw/zinc/06/92/07/166069207.db2.gz	KPLUOLQWGQVTFT-IHWYPQMZSA-N	0	0	176.179	0.202	10	30		ACEERN
CN=C(NC#N)N1C[C@H](C)O[C@H](C)C1	15441925	166069584	/nfs/dbraw/zinc/06/95/84/166069584.db2.gz	OHMLWMGLYFSKRK-OCAPTIKFSA-N	0	0	196.254	0.152	10	30		ACEERN
C/C=N/Cc1cc[n+]([O-])cc1	39050084	166069589	/nfs/dbraw/zinc/06/95/89/166069589.db2.gz	FAMMEDPFYNAJSA-XNWCZRBMSA-N	0	0	150.181	0.911	10	30		ACEERN
CC=NOC(=O)CC(C)=O	39069229	166069618	/nfs/dbraw/zinc/06/96/18/166069618.db2.gz	RWYOIBGRBIFAFZ-XVNBXDOJSA-N	0	0	143.142	0.514	10	30		ACEERN
C/C=N/N(C)C(N)=S	34493295	166069633	/nfs/dbraw/zinc/06/96/33/166069633.db2.gz	HLYZOVFOTCUFJA-ZZXKWVIFSA-N	0	0	131.204	0.168	10	30		ACEERN
C/N=C(/CS[N+](=O)[O-])OC	44710283	166069828	/nfs/dbraw/zinc/06/98/28/166069828.db2.gz	WRGWFTDVTRWAOR-PLNGDYQASA-N	0	0	164.186	0.586	10	30		ACEERN
CNC(=C[N+](=O)[O-])N1CCCC1	1387216	166069897	/nfs/dbraw/zinc/06/98/97/166069897.db2.gz	AGMPPFXYKPMNEG-FPLPWBNLSA-N	0	0	171.200	0.387	10	30		ACEERN
C/C=N/N(C)C(=S)NC	39212598	166069957	/nfs/dbraw/zinc/06/99/57/166069957.db2.gz	XMZHPKXYHNIBLV-QPJJXVBHSA-N	0	0	145.231	0.428	10	30		ACEERN
C/N=C(/C)N(C)C(C)=O	100227757	166070077	/nfs/dbraw/zinc/07/00/77/166070077.db2.gz	NFPVFWVECIUZQD-ALCCZGGFSA-N	0	0	128.175	0.513	10	30		ACEERN
C/N=C(/NC(N)=O)SC	34103038	166070089	/nfs/dbraw/zinc/07/00/89/166070089.db2.gz	INAWNXMYPSRWIU-UHFFFAOYSA-N	0	0	147.203	0.004	10	30		ACEERN
CNC(=S)N=NCc1cccnn1	3599938	166070358	/nfs/dbraw/zinc/07/03/58/166070358.db2.gz	LYJXKNMSXSAIPB-BJMVGYQFSA-N	0	0	195.251	0.316	10	30		ACEERN
CN=C(NC#N)N1C[C@@H](C)O[C@H](C)C1	4716376	166070424	/nfs/dbraw/zinc/07/04/24/166070424.db2.gz	OHMLWMGLYFSKRK-HTQZYQBOSA-N	0	0	196.254	0.152	10	30		ACEERN
C/C=N\C(N)=O	103846760	166070524	/nfs/dbraw/zinc/07/05/24/166070524.db2.gz	AWMNXQXKGOSXDN-DJWKRKHSSA-N	0	0	86.094	0.156	10	30		ACEERN
CN=C(NC#N)Nc1cccnc1	26579804	166070553	/nfs/dbraw/zinc/07/05/53/166070553.db2.gz	XQVLSVGTENBRFH-UHFFFAOYSA-N	0	0	175.195	0.550	10	30		ACEERN
CN=C(NC#N)N1C[C@H](C)O[C@@H](C)C1	4716375	166070721	/nfs/dbraw/zinc/07/07/21/166070721.db2.gz	OHMLWMGLYFSKRK-YUMQZZPRSA-N	0	0	196.254	0.152	10	30		ACEERN
C/N=C/N(C)c1c[nH]c(C)n1	197886081	166070855	/nfs/dbraw/zinc/07/08/55/166070855.db2.gz	VXHPFDXZZCODGX-VMPITWQZSA-N	0	0	152.201	0.812	10	30		ACEERN
C[N+]([O-])=CC1C(=O)CC(C)(C)CC1=O	100384436	166071063	/nfs/dbraw/zinc/07/10/63/166071063.db2.gz	NZQFJDBNSOOVFT-WDZFZDKYSA-N	0	0	197.234	0.772	10	30		ACEERN
C/N=C1\N2CCC[C@]12C	39073751	166071105	/nfs/dbraw/zinc/07/11/05/166071105.db2.gz	DQISZJZZMHTUAZ-UBGFOKLKSA-N	0	0	124.187	0.883	10	30		ACEERN
C/N=c1\ccccn1C/C=N/O	100285738	166071408	/nfs/dbraw/zinc/07/14/08/166071408.db2.gz	VZVVCOLTHLIZRQ-VZGHUFTCSA-N	0	0	165.196	0.479	10	30		ACEERN
C/N=C1/SCC(=O)N1C	100112649	166071437	/nfs/dbraw/zinc/07/14/37/166071437.db2.gz	LGUXPWLLIDSSPG-AATRIKPKSA-N	0	0	144.199	0.177	10	30		ACEERN
C/N=C/N(C)c1cc[nH]n1	197885017	166071445	/nfs/dbraw/zinc/07/14/45/166071445.db2.gz	GQNYECVOCNZBFZ-FNORWQNLSA-N	0	0	138.174	0.504	10	30		ACEERN
CNc1cc(N)cc(N(C)C)c1OC	39090553	166071465	/nfs/dbraw/zinc/07/14/65/166071465.db2.gz	HGOWAWPMPWWHSI-UVIKPUKZSA-N	0	0	195.266	0.374	10	30		ACEERN
C/N=C1\SCCN1C(N)=O	39065331	166071574	/nfs/dbraw/zinc/07/15/74/166071574.db2.gz	LMOWTXCWCGJUTB-ALCCZGGFSA-N	0	0	159.214	0.100	10	30		ACEERN
C/N=C/N(C)c1cncnc1	39052358	166071686	/nfs/dbraw/zinc/07/16/86/166071686.db2.gz	SVEZFCLCTPPEHJ-SOFGYWHQSA-N	0	0	150.185	0.571	10	30		ACEERN
CNc1cc(N)cc(N(C)C)c1OC	39090552	166071823	/nfs/dbraw/zinc/07/18/23/166071823.db2.gz	HGOWAWPMPWWHSI-BKLZJWBFSA-N	0	0	195.266	0.374	10	30		ACEERN
C/N=C\N(C)c1cncnc1	100191235	166071836	/nfs/dbraw/zinc/07/18/36/166071836.db2.gz	SVEZFCLCTPPEHJ-VURMDHGXSA-N	0	0	150.185	0.571	10	30		ACEERN
C/N=C\N(C)c1ccncn1	39052324	166071860	/nfs/dbraw/zinc/07/18/60/166071860.db2.gz	KMOZOVDEOQXXGT-VURMDHGXSA-N	0	0	150.185	0.571	10	30		ACEERN
C/N=C/N(C)c1ncccn1	39052361	166071883	/nfs/dbraw/zinc/07/18/83/166071883.db2.gz	QTVQZOGDXCFAGW-SOFGYWHQSA-N	0	0	150.185	0.571	10	30		ACEERN
C/N=c1/sc(C#N)c(N)n1C	100233000	166071928	/nfs/dbraw/zinc/07/19/28/166071928.db2.gz	SAGRGTNJRHNFNB-RMKNXTFCSA-N	0	0	168.225	0.071	10	30		ACEERN
C/N=C\N(C)c1cc[nH]n1	39078396	166071966	/nfs/dbraw/zinc/07/19/66/166071966.db2.gz	GQNYECVOCNZBFZ-ALCCZGGFSA-N	0	0	138.174	0.504	10	30		ACEERN
C/N=C1\N2CCC[C@@]12C	32298334	166072494	/nfs/dbraw/zinc/07/24/94/166072494.db2.gz	DQISZJZZMHTUAZ-NNPPDGFRSA-N	0	0	124.187	0.883	10	30		ACEERN
C/N=C1/SC(=O)C=C1OC	39089399	166072622	/nfs/dbraw/zinc/07/26/22/166072622.db2.gz	AGOHCFMVYYEWIV-VOTSOKGWSA-N	0	0	157.194	0.818	10	30		ACEERN
C[N+]([O-])=CC1C(=O)CCCC1=O	100384449	166072656	/nfs/dbraw/zinc/07/26/56/166072656.db2.gz	VXINKEZEDNMGAJ-UITAMQMPSA-N	0	0	169.180	0.136	10	30		ACEERN
C/N=C1\SCCN1C(=S)NC	100384247	166072792	/nfs/dbraw/zinc/07/27/92/166072792.db2.gz	QSAGVEUABFQLIH-VURMDHGXSA-N	0	0	189.309	0.525	10	30		ACEERN
C/N=C\N(C)c1ncccn1	100192459	166072798	/nfs/dbraw/zinc/07/27/98/166072798.db2.gz	QTVQZOGDXCFAGW-VURMDHGXSA-N	0	0	150.185	0.571	10	30		ACEERN
C/N=C/N(C)c1ccncn1	100189809	166072809	/nfs/dbraw/zinc/07/28/09/166072809.db2.gz	KMOZOVDEOQXXGT-SOFGYWHQSA-N	0	0	150.185	0.571	10	30		ACEERN
C/N=C/c1ccncc1O	39050128	166072884	/nfs/dbraw/zinc/07/28/84/166072884.db2.gz	VJOCITDTHXIJCR-XBXARRHUSA-N	0	0	136.154	0.836	10	30		ACEERN
C/N=C\N(C)c1c[nH]c(C)n1	39080320	166073066	/nfs/dbraw/zinc/07/30/66/166073066.db2.gz	VXHPFDXZZCODGX-YVMONPNESA-N	0	0	152.201	0.812	10	30		ACEERN
C1CC(COC[C@@H]2CO2)CCO1	52153783	166083172	/nfs/dbraw/zinc/08/31/72/166083172.db2.gz	FQPRQPTWKKNVRH-SECBINFHSA-N	0	0	172.224	0.828	10	30		ACEERN
C1CC(COC[C@H]2CO2)CCO1	52153786	166084024	/nfs/dbraw/zinc/08/40/24/166084024.db2.gz	FQPRQPTWKKNVRH-VIFPVBQESA-N	0	0	172.224	0.828	10	30		ACEERN
C1CC1n1nnnc1SC[C@@H]1CO1	19863889	166085102	/nfs/dbraw/zinc/08/51/02/166085102.db2.gz	NLUILJQXFQWSAL-LURJTMIESA-N	0	0	198.251	0.499	10	30		ACEERN
C1CC12CO2	39215716	166086051	/nfs/dbraw/zinc/08/60/51/166086051.db2.gz	KSOGAEPLTWOWJN-UHFFFAOYSA-N	0	0	70.091	0.549	10	30		ACEERN
C1CC1n1nnnc1SC[C@H]1CO1	19863892	166086077	/nfs/dbraw/zinc/08/60/77/166086077.db2.gz	NLUILJQXFQWSAL-ZCFIWIBFSA-N	0	0	198.251	0.499	10	30		ACEERN
C1CC[C@@H](COC[C@@H]2CO2)OC1	19272917	166091114	/nfs/dbraw/zinc/09/11/14/166091114.db2.gz	GEILHCCXVMGHBB-DTWKUNHWSA-N	0	0	172.224	0.971	10	30		ACEERN
C1CC[C@@H](COC[C@H]2CO2)OC1	19272921	166092291	/nfs/dbraw/zinc/09/22/91/166092291.db2.gz	GEILHCCXVMGHBB-IUCAKERBSA-N	0	0	172.224	0.971	10	30		ACEERN
C1CC[C@H](COC[C@H]2CO2)OC1	19272923	166093546	/nfs/dbraw/zinc/09/35/46/166093546.db2.gz	GEILHCCXVMGHBB-BDAKNGLRSA-N	0	0	172.224	0.971	10	30		ACEERN
C1CC[C@H](COC[C@@H]2CO2)OC1	19272919	166093721	/nfs/dbraw/zinc/09/37/21/166093721.db2.gz	GEILHCCXVMGHBB-RKDXNWHRSA-N	0	0	172.224	0.971	10	30		ACEERN
C1C[C@@H](COC[C@@H]2CO2)CO1	49689642	166102659	/nfs/dbraw/zinc/10/26/59/166102659.db2.gz	GJJWMKMVSZYOAH-HTQZYQBOSA-N	0	0	158.197	0.438	10	30		ACEERN
C1C[C@@H](O[C@@H]2CC[C@@H]3O[C@@H]32)[C@H]2O[C@@H]12	250622595	166103109	/nfs/dbraw/zinc/10/31/09/166103109.db2.gz	ADAHGVUHKDNLEB-NRNPDCPVSA-N	0	0	182.219	0.863	10	30	in-vitro	ACEERN
C1C[C@@H](O[C@@H]2CC[C@H]3O[C@H]32)[C@H]2O[C@@H]12	96330672	166103893	/nfs/dbraw/zinc/10/38/93/166103893.db2.gz	ADAHGVUHKDNLEB-DHRMIASJSA-N	0	0	182.219	0.863	10	30	in-vitro	ACEERN
C1C[C@@H](COC[C@H]2CO2)CO1	49689644	166104213	/nfs/dbraw/zinc/10/42/13/166104213.db2.gz	GJJWMKMVSZYOAH-SFYZADRCSA-N	0	0	158.197	0.438	10	30		ACEERN
C1C[C@@H]2O[C@@H]2C2(C1)OCCO2	34454886	166105343	/nfs/dbraw/zinc/10/53/43/166105343.db2.gz	SMTPTMRVCZTPTI-BQBZGAKWSA-N	0	0	156.181	0.681	10	30		ACEERN
C1C[C@H](COC[C@H]2CO2)CO1	49689645	166105364	/nfs/dbraw/zinc/10/53/64/166105364.db2.gz	GJJWMKMVSZYOAH-YUMQZZPRSA-N	0	0	158.197	0.438	10	30		ACEERN
C1C[C@H](COC[C@@H]2CO2)CO1	49689643	166106336	/nfs/dbraw/zinc/10/63/36/166106336.db2.gz	GJJWMKMVSZYOAH-JGVFFNPUSA-N	0	0	158.197	0.438	10	30		ACEERN
C1C[C@H]2O[C@H]2C[C@H]1[C@@H]1CO1	8602890	166109750	/nfs/dbraw/zinc/10/97/50/166109750.db2.gz	OECTYKWYRCHAKR-YWIQKCBGSA-N	0	0	140.182	0.953	10	30		ACEERN
C1C[C@H]2O[C@H]2C2(C1)OCCO2	34595353	166109999	/nfs/dbraw/zinc/10/99/99/166109999.db2.gz	SMTPTMRVCZTPTI-RNFRBKRXSA-N	0	0	156.181	0.681	10	30		ACEERN
C1OPC[C@H]2O[C@@H]12	39131752	166110688	/nfs/dbraw/zinc/11/06/88/166110688.db2.gz	DPHVUOKFPGVLNG-IUYQGCFVSA-N	0	0	118.072	0.378	10	30		ACEERN
C1[C@@H]2C[C@]3(CO3)[C@H]1[C@@H]1O[C@@H]12	5185563	166110718	/nfs/dbraw/zinc/11/07/18/166110718.db2.gz	GEIDOFPJIIHSCE-YQXRAVKXSA-N	0	0	138.166	0.563	10	30		ACEERN
C1O[C@H]1C[C@@H]1CO1	17311089	166110805	/nfs/dbraw/zinc/11/08/05/166110805.db2.gz	HCPAOTGVQASBMP-SYDPRGILSA-N	0	0	100.117	0.174	10	30		ACEERN
C1[C@@H]2[C@@H]3O[C@@H]3[C@H]1[C@H]1C[C@H]3O[C@H]3[C@@H]21	16970213	166110816	/nfs/dbraw/zinc/11/08/16/166110816.db2.gz	BQQUFAMSJAKLNB-XASDHEGISA-N	0	0	164.204	0.807	10	30		ACEERN
C1O[C@H]1C[C@H]1CO1	1679333	166110877	/nfs/dbraw/zinc/11/08/77/166110877.db2.gz	HCPAOTGVQASBMP-WHFBIAKZSA-N	0	0	100.117	0.174	10	30		ACEERN
C1O[C@@H]1C[C@@H]1CO1	1679334	166110883	/nfs/dbraw/zinc/11/08/83/166110883.db2.gz	HCPAOTGVQASBMP-RFZPGFLSSA-N	0	0	100.117	0.174	10	30		ACEERN
C1SC[C@@H]2O[C@H]12	88189397	166110916	/nfs/dbraw/zinc/11/09/16/166110916.db2.gz	LBBLQQYOWAIIJI-ZXZARUISSA-N	0	0	102.158	0.501	10	30		ACEERN
C=C(C(C)=O)[C@H](O)CC	34596199	166111298	/nfs/dbraw/zinc/11/12/98/166111298.db2.gz	QJDSREBWOROHEM-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C(C)=O)[C@H](C)CO	38301392	166111360	/nfs/dbraw/zinc/11/13/60/166111360.db2.gz	CNCPHMYEULHDIF-RXMQYKEDSA-N	0	0	128.171	0.760	10	30		ACEERN
C=C(C(C)=O)n1cncn1	29316236	166111377	/nfs/dbraw/zinc/11/13/77/166111377.db2.gz	JCNKYWSKIBJYHN-UHFFFAOYSA-N	0	0	137.142	0.338	10	30		ACEERN
C=C(C(C)=O)[S@](C)=O	39068589	166111442	/nfs/dbraw/zinc/11/14/42/166111442.db2.gz	DEKUZMNJSCDTDA-MRVPVSSYSA-N	0	0	132.184	0.468	10	30		ACEERN
C=C(C)/C=C/C(N)=O	34274912	166111729	/nfs/dbraw/zinc/11/17/29/166111729.db2.gz	LIWSYPQSMVHJBK-ONEGZZNKSA-N	0	0	111.144	0.604	10	30		ACEERN
C=C(C(C)=O)[C@@H](C)CO	38301391	166111759	/nfs/dbraw/zinc/11/17/59/166111759.db2.gz	CNCPHMYEULHDIF-YFKPBYRVSA-N	0	0	128.171	0.760	10	30		ACEERN
C=C(C(C)=O)C(C)=O	34079875	166111789	/nfs/dbraw/zinc/11/17/89/166111789.db2.gz	FIYWIVPXKZJLEZ-UHFFFAOYSA-N	0	0	112.128	0.721	10	30		ACEERN
C=C(C(C)=O)[C@@H](O)CC	34596198	166112173	/nfs/dbraw/zinc/11/21/73/166112173.db2.gz	QJDSREBWOROHEM-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C(C)=O)[C@H](C)O	39067260	166112213	/nfs/dbraw/zinc/11/22/13/166112213.db2.gz	BDHSXBJEPAUNBX-YFKPBYRVSA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(C(C)=O)[C@H](C)C=O	100217498	166112235	/nfs/dbraw/zinc/11/22/35/166112235.db2.gz	NASGHUXQAQSTOM-RXMQYKEDSA-N	0	0	126.155	0.967	10	30		ACEERN
C=C(C(C)=O)N1CCOCC1	139191381	166112555	/nfs/dbraw/zinc/11/25/55/166112555.db2.gz	YLPHQVMCQPWBRY-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
C=C(C(=O)OC)[C@@H]1CCCO1	104845659	166112603	/nfs/dbraw/zinc/11/26/03/166112603.db2.gz	QKLNGLAEJPBSJU-ZETCQYMHSA-N	0	0	156.181	0.895	10	30		ACEERN
C=C(C(C)=O)[C@@H](C)C=O	39068201	166112651	/nfs/dbraw/zinc/11/26/51/166112651.db2.gz	NASGHUXQAQSTOM-YFKPBYRVSA-N	0	0	126.155	0.967	10	30		ACEERN
C=C(C(C)=O)[N+](=O)[O-]	39067351	166112666	/nfs/dbraw/zinc/11/26/66/166112666.db2.gz	GMWLYXLYSBPDDE-UHFFFAOYSA-N	0	0	115.088	0.366	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCCO1	104845661	166112711	/nfs/dbraw/zinc/11/27/11/166112711.db2.gz	QKLNGLAEJPBSJU-SSDOTTSWSA-N	0	0	156.181	0.895	10	30		ACEERN
C=C(C(=O)OC)C(C)(C)C=O	75542435	166112713	/nfs/dbraw/zinc/11/27/13/166112713.db2.gz	ZKYCQGJEMDRIKI-UHFFFAOYSA-N	0	0	156.181	0.941	10	30		ACEERN
C=C(C(C)=O)[S@@](C)=O	39068590	166112724	/nfs/dbraw/zinc/11/27/24/166112724.db2.gz	DEKUZMNJSCDTDA-QMMMGPOBSA-N	0	0	132.184	0.468	10	30		ACEERN
C=C(C(C)=O)[C@@H](C)O	39067266	166112754	/nfs/dbraw/zinc/11/27/54/166112754.db2.gz	BDHSXBJEPAUNBX-RXMQYKEDSA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(C(C)=O)C(OC)OC	39069349	166112765	/nfs/dbraw/zinc/11/27/65/166112765.db2.gz	QYPZBUXLGPRLQA-UHFFFAOYSA-N	0	0	144.170	0.751	10	30		ACEERN
C=C(C(C)=O)N(C)C	100216457	166112768	/nfs/dbraw/zinc/11/27/68/166112768.db2.gz	QDMQMVIMHGFILO-UHFFFAOYSA-N	0	0	113.160	0.651	10	30		ACEERN
C=C(C)C(=O)NCN(C)C	34140453	166113454	/nfs/dbraw/zinc/11/34/54/166113454.db2.gz	HKTGZPQHFCONFD-UHFFFAOYSA-N	0	0	142.202	0.198	10	30		ACEERN
C=C(C)C(=O)N[C@@H](C)C(C)=O	62715799	166113488	/nfs/dbraw/zinc/11/34/88/166113488.db2.gz	YHXPAJMBJGGJLF-LURJTMIESA-N	0	0	155.197	0.656	10	30		ACEERN
C=C(C)C(=O)OC[C@]1(C)CO1	5158239	166113493	/nfs/dbraw/zinc/11/34/93/166113493.db2.gz	YSBPNMOAQMQEHE-MRVPVSSYSA-N	0	0	156.181	0.895	10	30		ACEERN
C=C(C)C(=O)OCC[C@H](C)O	33605762	166113518	/nfs/dbraw/zinc/11/35/18/166113518.db2.gz	VHNJXLWRTQNIPD-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C(C)C(=O)OCC(=O)OCC	5003711	166113525	/nfs/dbraw/zinc/11/35/25/166113525.db2.gz	ZQFZSKPXTQMPNC-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
C=C(C)C(=O)Nc1cncnc1	89224298	166113633	/nfs/dbraw/zinc/11/36/33/166113633.db2.gz	MQKKIAAXXQWGNO-UHFFFAOYSA-N	0	0	163.180	0.991	10	30		ACEERN
C=C(C)C(=O)N(C)OC	22062267	166113735	/nfs/dbraw/zinc/11/37/35/166113735.db2.gz	CSCFRIXKHXJIFU-UHFFFAOYSA-N	0	0	129.159	0.582	10	30	in-vitro	ACEERN
C=C(C)C(=O)N1CCN(C)CC1	82255280	166113744	/nfs/dbraw/zinc/11/37/44/166113744.db2.gz	UYWLALLBUXELFT-UHFFFAOYSA-N	0	0	168.240	0.337	10	30		ACEERN
C=C(C)C(=O)NC(=O)N1CC1	39064952	166113832	/nfs/dbraw/zinc/11/38/32/166113832.db2.gz	SSYNWXDKFBUPKQ-UHFFFAOYSA-N	0	0	154.169	0.114	10	30		ACEERN
C=C(C)C(=O)OCCN1CCOC1	31475093	166113846	/nfs/dbraw/zinc/11/38/46/166113846.db2.gz	FGERRMPOTZKDOB-UHFFFAOYSA-N	0	0	185.223	0.395	10	30		ACEERN
C=C(C)C(=O)OC[C@@]1(C)CO1	5158250	166113854	/nfs/dbraw/zinc/11/38/54/166113854.db2.gz	YSBPNMOAQMQEHE-QMMMGPOBSA-N	0	0	156.181	0.895	10	30		ACEERN
C=C(C)C(=O)NC(=O)NC	34112179	166113939	/nfs/dbraw/zinc/11/39/39/166113939.db2.gz	FZRUZDCIVDEDJP-UHFFFAOYSA-N	0	0	142.158	0.018	10	30		ACEERN
C=C(C)C(=O)OCCOC(C)=O	3650024	166114166	/nfs/dbraw/zinc/11/41/66/166114166.db2.gz	ZTJNPDLOIVDEEL-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
C=C(C)C1OCCO1	36466061	166114173	/nfs/dbraw/zinc/11/41/73/166114173.db2.gz	QZMDRHPBOATDQG-UHFFFAOYSA-N	0	0	114.144	0.935	10	30		ACEERN
C=C(C)C(=O)[C@H](C)O	100216523	166114303	/nfs/dbraw/zinc/11/43/03/166114303.db2.gz	DWOXRKZRGSFQNR-YFKPBYRVSA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(C)C(=O)NC(=O)C(=C)C	5194698	166114385	/nfs/dbraw/zinc/11/43/85/166114385.db2.gz	ABGYXXMZWPKYAU-UHFFFAOYSA-N	0	0	153.181	0.781	10	30		ACEERN
C=C(C)C(=O)OCCCCO	1845410	166114419	/nfs/dbraw/zinc/11/44/19/166114419.db2.gz	YKXAYLPDMSGWEV-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
C=C(C)C(=O)N1CCC[C@@H]1C(N)=O	196327241	166114425	/nfs/dbraw/zinc/11/44/25/166114425.db2.gz	QXJUJHJXHWICLH-SSDOTTSWSA-N	0	0	182.223	0.039	10	30		ACEERN
C=C(C)C(=O)OCC[C@@H](C)O	33605760	166114452	/nfs/dbraw/zinc/11/44/52/166114452.db2.gz	VHNJXLWRTQNIPD-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C(C)C(=O)N[C@H](CC)CO	38842486	166114457	/nfs/dbraw/zinc/11/44/57/166114457.db2.gz	GVKDCYNVGQYGCX-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C(C)C1(S(N)(=O)=O)CC1	39053866	166114485	/nfs/dbraw/zinc/11/44/85/166114485.db2.gz	VOXFULDHERFQPA-UHFFFAOYSA-N	0	0	161.226	0.384	10	30		ACEERN
C=C(C)C(=O)NCOCC	2525439	166114491	/nfs/dbraw/zinc/11/44/91/166114491.db2.gz	YGRMNBNGHHDGCX-UHFFFAOYSA-N	0	0	143.186	0.673	10	30		ACEERN
C=C(C)C(=O)OCC(C)=O	36447831	166114497	/nfs/dbraw/zinc/11/44/97/166114497.db2.gz	UMNGRRUQHFCWGR-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
C=C(C)C(=O)OCCNC(=O)OC	34497490	166114616	/nfs/dbraw/zinc/11/46/16/166114616.db2.gz	YDQFDRNHMJQOCA-UHFFFAOYSA-N	0	0	187.195	0.462	10	30		ACEERN
C=C(C)C(=O)O[C@H](C)N	34437566	166114648	/nfs/dbraw/zinc/11/46/48/166114648.db2.gz	ILZUDRRKPYHNPG-RXMQYKEDSA-N	0	0	129.159	0.410	10	30		ACEERN
C=C(C)C(=O)N1CCC1=O	39078590	166114677	/nfs/dbraw/zinc/11/46/77/166114677.db2.gz	HNIXKEFDEIDXLP-UHFFFAOYSA-N	0	0	139.154	0.321	10	30		ACEERN
C=C(C)C(=O)N1CCC[C@H]1C(N)=O	34264717	166114784	/nfs/dbraw/zinc/11/47/84/166114784.db2.gz	QXJUJHJXHWICLH-ZETCQYMHSA-N	0	0	182.223	0.039	10	30		ACEERN
C=C(C)C(=O)N[C@@H](CC)CO	38842484	166114823	/nfs/dbraw/zinc/11/48/23/166114823.db2.gz	GVKDCYNVGQYGCX-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C(C)C(=O)O[C@@H](C)N	34437564	166115093	/nfs/dbraw/zinc/11/50/93/166115093.db2.gz	ILZUDRRKPYHNPG-YFKPBYRVSA-N	0	0	129.159	0.410	10	30		ACEERN
C=C(C)C(=O)NC(C)(C)CO	62715885	166115282	/nfs/dbraw/zinc/11/52/82/166115282.db2.gz	KKWYAVYQRXQSAZ-UHFFFAOYSA-N	0	0	157.213	0.450	10	30		ACEERN
C=C(C)C(=O)OCS	33637392	166115292	/nfs/dbraw/zinc/11/52/92/166115292.db2.gz	AZADLAPXFZPRFJ-UHFFFAOYSA-N	0	0	132.184	0.993	10	30		ACEERN
C=C(C)C1(CC=O)OCCO1	96347744	166115341	/nfs/dbraw/zinc/11/53/41/166115341.db2.gz	BISFQENSRODWAB-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
C=C(C)C(=O)OCC#N	62715176	166115416	/nfs/dbraw/zinc/11/54/16/166115416.db2.gz	KXTNMKREYTVOMX-UHFFFAOYSA-N	0	0	125.127	0.629	10	30		ACEERN
C=C(C)C(=O)[C@@H](C)O	100216526	166115458	/nfs/dbraw/zinc/11/54/58/166115458.db2.gz	DWOXRKZRGSFQNR-RXMQYKEDSA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(C)C(=O)NCCCO	33961399	166115462	/nfs/dbraw/zinc/11/54/62/166115462.db2.gz	ZTUGCJNAJJDKDC-UHFFFAOYSA-N	0	0	143.186	0.061	10	30		ACEERN
C=C(C)C(=O)N[C@H](C)C(C)=O	62715801	166115522	/nfs/dbraw/zinc/11/55/22/166115522.db2.gz	YHXPAJMBJGGJLF-ZCFIWIBFSA-N	0	0	155.197	0.656	10	30		ACEERN
C=C(C)CCN1CC(=O)N(C)C1	306234337	166116281	/nfs/dbraw/zinc/11/62/81/166116281.db2.gz	CZBMTKWCLGKJSX-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C=C(C)CC(N)=O	38415606	166116294	/nfs/dbraw/zinc/11/62/94/166116294.db2.gz	FQGPWDVZYOJHCB-UHFFFAOYSA-N	0	0	99.133	0.438	10	30		ACEERN
C=C(C)CC1(O)COC1	95725539	166117985	/nfs/dbraw/zinc/11/79/85/166117985.db2.gz	ZNYPBNFUPMJEGV-UHFFFAOYSA-N	0	0	128.171	0.714	10	30		ACEERN
C=C(C)CC[N@@H+]1CCNC(=O)CC1	307172888	166118018	/nfs/dbraw/zinc/11/80/18/166118018.db2.gz	CEIHJFXINNVJQT-UHFFFAOYSA-N	0	0	182.267	0.775	10	30		ACEERN
C=C(C)CN(CC)C(N)=O	19506355	166118425	/nfs/dbraw/zinc/11/84/25/166118425.db2.gz	DGZDESPLRQWBEI-UHFFFAOYSA-N	0	0	142.202	0.963	10	30		ACEERN
C=C(C)CN1CCC1=O	39073871	166118739	/nfs/dbraw/zinc/11/87/39/166118739.db2.gz	AURMKPBOWSOQPP-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
C=C(C)CN1CCOC[C@@H]1C#N	335890368	166119853	/nfs/dbraw/zinc/11/98/53/166119853.db2.gz	FSLCTVSOPAZCDM-VIFPVBQESA-N	0	0	166.224	0.787	10	30		ACEERN
C=C(C)CNC(=O)c1cncn1C	232450778	166120085	/nfs/dbraw/zinc/12/00/85/166120085.db2.gz	HTBDDQIXNUGNTN-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
C=C(C)CNC(=S)N(C)C	35082145	166120216	/nfs/dbraw/zinc/12/02/16/166120216.db2.gz	BYFWVOAWLDWDSK-UHFFFAOYSA-N	0	0	158.270	0.999	10	30		ACEERN
C=C(C)C[N@@H+]1CCC[C@](O)(CO)C1	306175690	166120248	/nfs/dbraw/zinc/12/02/48/166120248.db2.gz	NCCQVIWSWNRNJV-SNVBAGLBSA-N	0	0	185.267	0.382	10	30		ACEERN
C=C(C)CN1CC(=O)N(CC)C1	307303363	166120409	/nfs/dbraw/zinc/12/04/09/166120409.db2.gz	WBDYATWWYVRMMC-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C=C(C)C[N@@H+]1CCC[C@@](O)(CO)C1	306175688	166121051	/nfs/dbraw/zinc/12/10/51/166121051.db2.gz	NCCQVIWSWNRNJV-JTQLQIEISA-N	0	0	185.267	0.382	10	30		ACEERN
C=C(C)CN1CCOC[C@H]1C#N	335890367	166121059	/nfs/dbraw/zinc/12/10/59/166121059.db2.gz	FSLCTVSOPAZCDM-SECBINFHSA-N	0	0	166.224	0.787	10	30		ACEERN
C=C(C)CN1CCN[C@@H](C)C1=O	16944337	166121226	/nfs/dbraw/zinc/12/12/26/166121226.db2.gz	ZHZZTLJJOJDSJR-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C=C(C)CNCc1nncn1C	51753665	166121785	/nfs/dbraw/zinc/12/17/85/166121785.db2.gz	RDIPMGPWRYISIX-UHFFFAOYSA-N	0	0	166.228	0.481	10	30		ACEERN
C=C(C)CNC=O	34079382	166121983	/nfs/dbraw/zinc/12/19/83/166121983.db2.gz	IEHIRJVSVPHLQI-UHFFFAOYSA-N	0	0	99.133	0.309	10	30		ACEERN
C=C(C)C[NH2+][C@H](C)C(=O)[O-]	35388933	166122133	/nfs/dbraw/zinc/12/21/33/166122133.db2.gz	IOKKLDCACSAZAE-ZCFIWIBFSA-N	0	0	143.186	0.625	10	30		ACEERN
C=C(C)C[NH2+][C@@H](C)C(=O)[O-]	35388932	166122216	/nfs/dbraw/zinc/12/22/16/166122216.db2.gz	IOKKLDCACSAZAE-LURJTMIESA-N	0	0	143.186	0.625	10	30		ACEERN
C=C(C)C[NH2+]CCC(=O)[O-]	35386833	166122339	/nfs/dbraw/zinc/12/23/39/166122339.db2.gz	HBQFGBANTROEJL-UHFFFAOYSA-N	0	0	143.186	0.627	10	30		ACEERN
C=C(C)COC(=O)[C@H]1CO1	38301441	166122558	/nfs/dbraw/zinc/12/25/58/166122558.db2.gz	SSONHPSGBWKMDQ-ZCFIWIBFSA-N	0	0	142.154	0.505	10	30		ACEERN
C=C(C)C[NH2+]CC(=O)[O-]	35385717	166122568	/nfs/dbraw/zinc/12/25/68/166122568.db2.gz	DGRFILPKUOWESI-UHFFFAOYSA-N	0	0	129.159	0.237	10	30		ACEERN
C=C(C)COC(=O)[C@@H]1CO1	38301440	166122738	/nfs/dbraw/zinc/12/27/38/166122738.db2.gz	SSONHPSGBWKMDQ-LURJTMIESA-N	0	0	142.154	0.505	10	30		ACEERN
C=C(C)CNCC(=O)OC	34536942	166122942	/nfs/dbraw/zinc/12/29/42/166122942.db2.gz	LDZGRYBVGFLILW-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
C=C(C)CNOC	70267773	166123112	/nfs/dbraw/zinc/12/31/12/166123112.db2.gz	CZHYCBJIERXVLG-UHFFFAOYSA-N	0	0	101.149	0.714	10	30		ACEERN
C=C(C)CNS(=O)(=O)C1CC1	160654045	166123230	/nfs/dbraw/zinc/12/32/30/166123230.db2.gz	AXCKNLJRZGXJIR-UHFFFAOYSA-N	0	0	175.253	0.644	10	30		ACEERN
C=C(C)COCC(=O)OC	21997275	166123384	/nfs/dbraw/zinc/12/33/84/166123384.db2.gz	UGTZQONBXVCMGO-UHFFFAOYSA-N	0	0	144.170	0.752	10	30		ACEERN
C=C(C)COC(=O)[C@H](C)O	1599099	166123451	/nfs/dbraw/zinc/12/34/51/166123451.db2.gz	BAUBEVZFEQZFQV-LURJTMIESA-N	0	0	144.170	0.487	10	30		ACEERN
C=C(C)CN[C@H](C)C(=O)OC	51753504	166123468	/nfs/dbraw/zinc/12/34/68/166123468.db2.gz	GWLRZDKSCQBFLQ-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C(C)CN[C@@H](C)C(=O)OC	51753502	166123904	/nfs/dbraw/zinc/12/39/04/166123904.db2.gz	GWLRZDKSCQBFLQ-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C(C)CNCC(=O)OCC	51753312	166124016	/nfs/dbraw/zinc/12/40/16/166124016.db2.gz	STIZEFZGNZMNPY-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=C(C)CSC[C@@H]([NH3+])C(=O)[O-]	19433876	166124480	/nfs/dbraw/zinc/12/44/80/166124480.db2.gz	DLHMWNHEIWQOIE-ZCFIWIBFSA-N	0	0	175.253	0.708	10	30		ACEERN
C=C(C)C[C@H](O)C(C)=O	100217741	166124594	/nfs/dbraw/zinc/12/45/94/166124594.db2.gz	WFJNEVBROHAFKI-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)CS(=O)(=O)CC#N	58255055	166124752	/nfs/dbraw/zinc/12/47/52/166124752.db2.gz	HMPVBPAZUOKFLR-UHFFFAOYSA-N	0	0	159.210	0.501	10	30		ACEERN
C=C(C)C[C@@H](O)C(C)=O	100217743	166124820	/nfs/dbraw/zinc/12/48/20/166124820.db2.gz	WFJNEVBROHAFKI-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)C[C@](C)([NH3+])C(=O)[O-]	39072795	166125282	/nfs/dbraw/zinc/12/52/82/166125282.db2.gz	MOMVQCBXJQKPFF-ZETCQYMHSA-N	0	0	143.186	0.755	10	30		ACEERN
C=C(C)CS(C)(=O)=O	33835572	166125653	/nfs/dbraw/zinc/12/56/53/166125653.db2.gz	CPMVKTMUIJDRIJ-UHFFFAOYSA-N	0	0	134.200	0.607	10	30		ACEERN
C=C(C)CS(=O)(=O)CCC#N	58257049	166125954	/nfs/dbraw/zinc/12/59/54/166125954.db2.gz	GSHLGTMORFFFRY-UHFFFAOYSA-N	0	0	173.237	0.891	10	30		ACEERN
C=C(C)CSC[C@H]([NH3+])C(=O)[O-]	19433878	166126182	/nfs/dbraw/zinc/12/61/82/166126182.db2.gz	DLHMWNHEIWQOIE-LURJTMIESA-N	0	0	175.253	0.708	10	30		ACEERN
C=C(C)Cn1cnc(C#N)n1	60060137	166126791	/nfs/dbraw/zinc/12/67/91/166126791.db2.gz	DUJNDRBVVKAUDE-UHFFFAOYSA-N	0	0	148.169	0.726	10	30		ACEERN
C=C(C)Cn1nnc(C(N)=O)c1C	62315576	166126825	/nfs/dbraw/zinc/12/68/25/166126825.db2.gz	JIHKLASSKVKIQE-UHFFFAOYSA-N	0	0	180.211	0.262	10	30		ACEERN
C=C(C)Cc1nonc1N	75412897	166126841	/nfs/dbraw/zinc/12/68/41/166126841.db2.gz	BTCCMCYCLKPBKJ-UHFFFAOYSA-N	0	0	139.158	0.770	10	30		ACEERN
C=C(C)Cn1nnc(C=O)c1C	62315052	166127083	/nfs/dbraw/zinc/12/70/83/166127083.db2.gz	WKUBRVUWFSCYQB-UHFFFAOYSA-N	0	0	165.196	0.975	10	30		ACEERN
C=C(C)NO	34826901	166127099	/nfs/dbraw/zinc/12/70/99/166127099.db2.gz	HOJZCMDMWUYVIX-UHFFFAOYSA-N	0	0	73.095	0.499	10	30		ACEERN
C=C(C)NC1(C(=O)OC)CC1	100238646	166127111	/nfs/dbraw/zinc/12/71/11/166127111.db2.gz	CPYLWHSLDMFGLD-UHFFFAOYSA-N	0	0	155.197	0.815	10	30		ACEERN
C=C(C)Cn1nnc(CO)c1C	62315049	166127116	/nfs/dbraw/zinc/12/71/16/166127116.db2.gz	BKVVLFPGNZFIKE-UHFFFAOYSA-N	0	0	167.212	0.655	10	30		ACEERN
C=C(C)N1C=CC(=O)C1	100226743	166127236	/nfs/dbraw/zinc/12/72/36/166127236.db2.gz	VUQVCEDWMXNCQU-UHFFFAOYSA-N	0	0	123.155	0.918	10	30		ACEERN
C=C(C)Cn1nncc1CO	62315563	166127322	/nfs/dbraw/zinc/12/73/22/166127322.db2.gz	ZRXQZWHUXUZFIC-UHFFFAOYSA-N	0	0	153.185	0.347	10	30		ACEERN
C=C(C)[C@@H]1O[C@@H](C)[C@@H](C=O)O1	216120720	166128144	/nfs/dbraw/zinc/12/81/44/166128144.db2.gz	KGSFNMXDMKTTTC-XLPZGREQSA-N	0	0	156.181	0.891	10	30		ACEERN
C=C(C)[C@H](O)[C@H](O)/C=C/C	33841889	166128212	/nfs/dbraw/zinc/12/82/12/166128212.db2.gz	ILADTYCAGOFDDE-VWFQECGMSA-N	0	0	142.198	0.860	10	30		ACEERN
C=C(C)[C@H]1CCNC1=O	39094771	166128426	/nfs/dbraw/zinc/12/84/26/166128426.db2.gz	ACTADZRWFWGQHL-ZCFIWIBFSA-N	0	0	125.171	0.699	10	30		ACEERN
C=C(C)[C@@H]1CNC1=O	104731815	166128974	/nfs/dbraw/zinc/12/89/74/166128974.db2.gz	AXXUTOSKMAICDY-YFKPBYRVSA-N	0	0	111.144	0.309	10	30		ACEERN
C=C(C)[C@@]1(C)CC(CO)=C(CO)C1=O	39112546	166129057	/nfs/dbraw/zinc/12/90/57/166129057.db2.gz	RNPZGQUMLKTEMG-LLVKDONJSA-N	0	0	196.246	0.823	10	30		ACEERN
C=C(C)[C@@H]1NC(C)(C)C(=O)O1	39072856	166129151	/nfs/dbraw/zinc/12/91/51/166129151.db2.gz	SOSXAGLKFRZKTE-ZCFIWIBFSA-N	0	0	155.197	0.814	10	30		ACEERN
C=C(C)[C@H](O)CC(C)=O	39068355	166129185	/nfs/dbraw/zinc/12/91/85/166129185.db2.gz	LKGOBWHJXOZFIA-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)[C@@](C)(N)C(=O)OC	75529014	166129211	/nfs/dbraw/zinc/12/92/11/166129211.db2.gz	ICVRVGXFWXXTBB-SSDOTTSWSA-N	0	0	143.186	0.453	10	30		ACEERN
C=C(C)[C@H](O)C(=O)OC	39650878	166129466	/nfs/dbraw/zinc/12/94/66/166129466.db2.gz	XKJWUMFWOHOXIQ-YFKPBYRVSA-N	0	0	130.143	0.096	10	30		ACEERN
C=C(C)[C@@H]1CCNC1=O	39094770	166129603	/nfs/dbraw/zinc/12/96/03/166129603.db2.gz	ACTADZRWFWGQHL-LURJTMIESA-N	0	0	125.171	0.699	10	30		ACEERN
C=C(C)[C@H](O)CC(=O)OCC	34454900	166129685	/nfs/dbraw/zinc/12/96/85/166129685.db2.gz	JYOXXBCYWPRMSE-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C=C(C)[C@@H]1COC(=O)N1	90755907	166129694	/nfs/dbraw/zinc/12/96/94/166129694.db2.gz	NEJRVHPMLUFECL-YFKPBYRVSA-N	0	0	127.143	0.671	10	30		ACEERN
C=C(C)[C@@H]1O[C@@H]1C(C)=O	39068200	166129789	/nfs/dbraw/zinc/12/97/89/166129789.db2.gz	XQMGLQVSELPJLM-NKWVEPMBSA-N	0	0	126.155	0.919	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	204920324	166130129	/nfs/dbraw/zinc/13/01/29/166130129.db2.gz	ZHJAYBVPHIYUEA-NKWVEPMBSA-N	0	0	155.197	0.625	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](O)/C=C/C	33841888	166130270	/nfs/dbraw/zinc/13/02/70/166130270.db2.gz	ILADTYCAGOFDDE-VEVSIANRSA-N	0	0	142.198	0.860	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])C1	39066520	166130550	/nfs/dbraw/zinc/13/05/50/166130550.db2.gz	ZHJAYBVPHIYUEA-BQBZGAKWSA-N	0	0	155.197	0.625	10	30		ACEERN
C=C(C)[C@H]1CNC1=O	104731820	166131590	/nfs/dbraw/zinc/13/15/90/166131590.db2.gz	AXXUTOSKMAICDY-RXMQYKEDSA-N	0	0	111.144	0.309	10	30		ACEERN
C=C(C)c1nnc([C@H](N)CO)o1	83339946	166131707	/nfs/dbraw/zinc/13/17/07/166131707.db2.gz	KSTQVICVSAKKDF-RXMQYKEDSA-N	0	0	169.184	0.095	10	30		ACEERN
C=C(C)c1ccc(S(N)(=O)=O)nc1	39054573	166131795	/nfs/dbraw/zinc/13/17/95/166131795.db2.gz	QJDOREPZXQZQOO-UHFFFAOYSA-N	0	0	198.247	0.762	10	30		ACEERN
C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])C1	39066518	166131860	/nfs/dbraw/zinc/13/18/60/166131860.db2.gz	ZHJAYBVPHIYUEA-RQJHMYQMSA-N	0	0	155.197	0.625	10	30		ACEERN
C=C(C)c1nnc([C@H](N)[C@H](C)O)o1	83340801	166131972	/nfs/dbraw/zinc/13/19/72/166131972.db2.gz	SZPHXAGUCUJFGC-NTSWFWBYSA-N	0	0	183.211	0.483	10	30		ACEERN
C=C(C)[C@H]1C[NH2+][C@@H](C(=O)[O-])C1	34599078	166132143	/nfs/dbraw/zinc/13/21/43/166132143.db2.gz	ZHJAYBVPHIYUEA-RNFRBKRXSA-N	0	0	155.197	0.625	10	30		ACEERN
C=C(C)[C@]1(C)CC(CO)=C(CO)C1=O	39112545	166132264	/nfs/dbraw/zinc/13/22/64/166132264.db2.gz	RNPZGQUMLKTEMG-NSHDSACASA-N	0	0	196.246	0.823	10	30		ACEERN
C=C(C)[C@](C)(N)C(=O)OC	75529010	166132372	/nfs/dbraw/zinc/13/23/72/166132372.db2.gz	ICVRVGXFWXXTBB-ZETCQYMHSA-N	0	0	143.186	0.453	10	30		ACEERN
C=C(C)c1c(Cl)[nH]c(=O)[nH]c1=O	14972746	166132423	/nfs/dbraw/zinc/13/24/23/166132423.db2.gz	ALRXTIJXBSUQDY-UHFFFAOYSA-N	0	0	186.598	0.750	10	30		ACEERN
C=C(C)c1nc(N)nc(N(C)C)n1	1585323	166132451	/nfs/dbraw/zinc/13/24/51/166132451.db2.gz	CRINEYLZIXRUNJ-UHFFFAOYSA-N	0	0	179.227	0.553	10	30		ACEERN
C=C(C)[C@H]1O[C@H](C=O)[C@@H](C)O1	216120672	166132477	/nfs/dbraw/zinc/13/24/77/166132477.db2.gz	KGSFNMXDMKTTTC-BWZBUEFSSA-N	0	0	156.181	0.891	10	30		ACEERN
C=C(C)[C@H]1CNC(=O)[C@H]1C(=O)OCC	95931377	166132498	/nfs/dbraw/zinc/13/24/98/166132498.db2.gz	JKWBTTDAJZNBMU-SFYZADRCSA-N	0	0	197.234	0.488	10	30		ACEERN
C=C(C)[C@H]1COC(=O)N1	90755908	166132543	/nfs/dbraw/zinc/13/25/43/166132543.db2.gz	NEJRVHPMLUFECL-RXMQYKEDSA-N	0	0	127.143	0.671	10	30		ACEERN
C=C(C)n1cnc2nc(N)[nH]c(=O)c21	75580096	166133098	/nfs/dbraw/zinc/13/30/98/166133098.db2.gz	IKOCRQIAIKXJPM-UHFFFAOYSA-N	0	0	191.194	0.192	10	30		ACEERN
C=C(C)c1nc(N)nc(NC)n1	1585321	166133208	/nfs/dbraw/zinc/13/32/08/166133208.db2.gz	HWDZNIDBJQJEDT-UHFFFAOYSA-N	0	0	165.200	0.529	10	30		ACEERN
C=C(C)[C@H]1NC(C)(C)C(=O)O1	39072857	166133267	/nfs/dbraw/zinc/13/32/67/166133267.db2.gz	SOSXAGLKFRZKTE-LURJTMIESA-N	0	0	155.197	0.814	10	30		ACEERN
C=C(C)c1nnc(-c2nonc2N)o1	83341884	166133327	/nfs/dbraw/zinc/13/33/27/166133327.db2.gz	SMLYERGNBYWGIB-UHFFFAOYSA-N	0	0	193.166	0.735	10	30		ACEERN
C=C(CC)C(N)=O	1095286	166133816	/nfs/dbraw/zinc/13/38/16/166133816.db2.gz	LPNSCOVIJFIXTJ-UHFFFAOYSA-N	0	0	99.133	0.438	10	30		ACEERN
C=C(CC)Cn1ncn(C)c1=O	162029779	166133977	/nfs/dbraw/zinc/13/39/77/166133977.db2.gz	GWEIWOCVSPVYRQ-UHFFFAOYSA-N	0	0	167.212	0.548	10	30		ACEERN
C=C(CCC#N)C(N)=O	39408723	166134198	/nfs/dbraw/zinc/13/41/98/166134198.db2.gz	LZHLUTZGFZAYCH-UHFFFAOYSA-N	0	0	124.143	0.332	10	30		ACEERN
C=C(CCC[NH3+])C(=O)[O-]	39283792	166134379	/nfs/dbraw/zinc/13/43/79/166134379.db2.gz	ZCUFKATZBZNKDM-UHFFFAOYSA-N	0	0	129.159	0.366	10	30		ACEERN
C=C(CC)[C@H]([NH3+])C(=O)[O-]	13354907	166134410	/nfs/dbraw/zinc/13/44/10/166134410.db2.gz	SBTLHKXSISNXTP-YFKPBYRVSA-N	0	0	129.159	0.365	10	30		ACEERN
C=C(CCCN1CCOCC1)C(N)=O	95934429	166134425	/nfs/dbraw/zinc/13/44/25/166134425.db2.gz	APVNZXKRAUAFJU-UHFFFAOYSA-N	0	0	198.266	0.140	10	30		ACEERN
C=C(CCC)C(N)=O	39241907	166134480	/nfs/dbraw/zinc/13/44/80/166134480.db2.gz	YICILWNDMQTUIY-UHFFFAOYSA-N	0	0	113.160	0.828	10	30		ACEERN
C=C(CC(=O)OC)[N+](=O)[O-]	76576761	166134498	/nfs/dbraw/zinc/13/44/98/166134498.db2.gz	VMHOQRYWTPWWEG-UHFFFAOYSA-N	0	0	145.114	0.340	10	30		ACEERN
C=C(CCC)[C@H]([NH3+])C(=O)[O-]	13354883	166134618	/nfs/dbraw/zinc/13/46/18/166134618.db2.gz	ZJMPUKNPMYTOOX-LURJTMIESA-N	0	0	143.186	0.755	10	30	endogenous,in-man	ACEERN
C=C(CC)[C@@H]([NH3+])C(=O)[O-]	13354910	166134694	/nfs/dbraw/zinc/13/46/94/166134694.db2.gz	SBTLHKXSISNXTP-RXMQYKEDSA-N	0	0	129.159	0.365	10	30		ACEERN
C=C(Cl)CNCC(=O)NCCC	37489037	166135204	/nfs/dbraw/zinc/13/52/04/166135204.db2.gz	JLOFJMFAMPMVLL-UHFFFAOYSA-N	0	0	190.674	0.855	10	30		ACEERN
C=C(Cl)CN[C@@H](C)C(=O)NCC	42225847	166135320	/nfs/dbraw/zinc/13/53/20/166135320.db2.gz	WNBFFHFEBYOPER-ZETCQYMHSA-N	0	0	190.674	0.853	10	30		ACEERN
C=C(Cl)CN(C)C[C@@H](O)COC	50116999	166135369	/nfs/dbraw/zinc/13/53/69/166135369.db2.gz	XOMYVTBJOCPHNW-MRVPVSSYSA-N	0	0	193.674	0.678	10	30		ACEERN
C=C(Cl)CNCc1nncn1C	50417790	166135403	/nfs/dbraw/zinc/13/54/03/166135403.db2.gz	RHGNWDWYDVCBDJ-UHFFFAOYSA-N	0	0	186.646	0.657	10	30		ACEERN
C=C(Cl)CN[C@H](C)C(N)=O	37681367	166135545	/nfs/dbraw/zinc/13/55/45/166135545.db2.gz	IDDRGEKDRUWIOM-RXMQYKEDSA-N	0	0	162.620	0.202	10	30		ACEERN
C=C(Cl)CN[C@H](C)C(=O)N(C)C	42570769	166135575	/nfs/dbraw/zinc/13/55/75/166135575.db2.gz	HCMLZAKHSRBQIZ-SSDOTTSWSA-N	0	0	190.674	0.805	10	30		ACEERN
C=C(Cl)CN[C@H](C)C(=O)OC	42223413	166135768	/nfs/dbraw/zinc/13/57/68/166135768.db2.gz	JCSRTDSRWLLJPG-ZCFIWIBFSA-N	0	0	177.631	0.890	10	30		ACEERN
C=C(Cl)CN[C@@H](C)C(=O)N(C)C	42570767	166135805	/nfs/dbraw/zinc/13/58/05/166135805.db2.gz	HCMLZAKHSRBQIZ-ZETCQYMHSA-N	0	0	190.674	0.805	10	30		ACEERN
C=C(Cl)CN(C)C[C@H](O)COC	50116997	166135831	/nfs/dbraw/zinc/13/58/31/166135831.db2.gz	XOMYVTBJOCPHNW-QMMMGPOBSA-N	0	0	193.674	0.678	10	30		ACEERN
C=C(Cl)CSC[C@@H]([NH3+])C(=O)[O-]	19441352	166135991	/nfs/dbraw/zinc/13/59/91/166135991.db2.gz	HCPYEQUTBBDWDU-RXMQYKEDSA-N	0	0	195.671	0.884	10	30		ACEERN
C=C(Cl)CSC[C@H]([NH3+])C(=O)[O-]	19441350	166135999	/nfs/dbraw/zinc/13/59/99/166135999.db2.gz	HCPYEQUTBBDWDU-YFKPBYRVSA-N	0	0	195.671	0.884	10	30		ACEERN
C=C(Cl)CNCC(=O)NC	37488996	166136035	/nfs/dbraw/zinc/13/60/35/166136035.db2.gz	NEJOSSBLNWXIGB-UHFFFAOYSA-N	0	0	162.620	0.075	10	30		ACEERN
C=C(Cl)CC[C@@H]([NH3+])C(=O)[O-]	13347485	166136398	/nfs/dbraw/zinc/13/63/98/166136398.db2.gz	IFFHOISHOWGDDA-RXMQYKEDSA-N	0	0	163.604	0.931	10	30		ACEERN
C=C(Cl)CON	34427342	166136681	/nfs/dbraw/zinc/13/66/81/166136681.db2.gz	BIQPBWPHTUELQA-UHFFFAOYSA-N	0	0	107.540	0.629	10	30		ACEERN
C=C(Cl)COCC(N)=O	38212575	166136726	/nfs/dbraw/zinc/13/67/26/166136726.db2.gz	UGDDDJAQHUQEMG-UHFFFAOYSA-N	0	0	149.577	0.241	10	30		ACEERN
C=C(Cl)CNCC(=O)NC(C)C	37489035	166136744	/nfs/dbraw/zinc/13/67/44/166136744.db2.gz	FAXOFAOQQQEKBG-UHFFFAOYSA-N	0	0	190.674	0.853	10	30		ACEERN
C=C(Cl)CN[C@@H]1CCCNC1=O	50396138	166136764	/nfs/dbraw/zinc/13/67/64/166136764.db2.gz	MZSNNTKALZKETC-SSDOTTSWSA-N	0	0	188.658	0.607	10	30		ACEERN
C=C(Cl)CN[C@@H](C)C(=O)OC	42223411	166136851	/nfs/dbraw/zinc/13/68/51/166136851.db2.gz	JCSRTDSRWLLJPG-LURJTMIESA-N	0	0	177.631	0.890	10	30		ACEERN
C=C(Cl)CNC=O	36447743	166136876	/nfs/dbraw/zinc/13/68/76/166136876.db2.gz	BPIIVQAGKXQVLX-UHFFFAOYSA-N	0	0	119.551	0.485	10	30		ACEERN
C=C(Cl)CN[C@H](C)C(=O)NC	42562831	166136941	/nfs/dbraw/zinc/13/69/41/166136941.db2.gz	AXLXEHFJIARRFF-ZCFIWIBFSA-N	0	0	176.647	0.463	10	30		ACEERN
C=C(Cl)CN[C@H]1CCCNC1=O	50396139	166137132	/nfs/dbraw/zinc/13/71/32/166137132.db2.gz	MZSNNTKALZKETC-ZETCQYMHSA-N	0	0	188.658	0.607	10	30		ACEERN
C=C(Cl)CNCC(=O)OC	37488753	166137169	/nfs/dbraw/zinc/13/71/69/166137169.db2.gz	XXOZDCADHCIQGE-UHFFFAOYSA-N	0	0	163.604	0.502	10	30		ACEERN
C=C(Cl)CN[C@H](C)C(=O)NCC	42225844	166137377	/nfs/dbraw/zinc/13/73/77/166137377.db2.gz	WNBFFHFEBYOPER-SSDOTTSWSA-N	0	0	190.674	0.853	10	30		ACEERN
C=C(Cl)CNCC(=O)NC1CC1	37489031	166137563	/nfs/dbraw/zinc/13/75/63/166137563.db2.gz	ZOXPOQADKNAGPU-UHFFFAOYSA-N	0	0	188.658	0.607	10	30		ACEERN
C=C(Cl)CC[C@H]([NH3+])C(=O)[O-]	13347481	166137663	/nfs/dbraw/zinc/13/76/63/166137663.db2.gz	IFFHOISHOWGDDA-YFKPBYRVSA-N	0	0	163.604	0.931	10	30		ACEERN
C=C(Cl)CN[C@@H](C)C(=O)NC	42562829	166137699	/nfs/dbraw/zinc/13/76/99/166137699.db2.gz	AXLXEHFJIARRFF-LURJTMIESA-N	0	0	176.647	0.463	10	30		ACEERN
C=C(Cl)CNN	75517606	166137731	/nfs/dbraw/zinc/13/77/31/166137731.db2.gz	NRRHLLUAZIAKJG-UHFFFAOYSA-N	0	0	106.556	0.202	10	30		ACEERN
C=C(Cl)CN[C@@H](C)C(N)=O	37681365	166137763	/nfs/dbraw/zinc/13/77/63/166137763.db2.gz	IDDRGEKDRUWIOM-YFKPBYRVSA-N	0	0	162.620	0.202	10	30		ACEERN
C=C(Cl)CNCC(=O)NCC	37488988	166137775	/nfs/dbraw/zinc/13/77/75/166137775.db2.gz	KLVLRYFSQOAMOU-UHFFFAOYSA-N	0	0	176.647	0.465	10	30		ACEERN
C=C(Cl)C[NH2+]CC(=O)[O-]	35385714	166137962	/nfs/dbraw/zinc/13/79/62/166137962.db2.gz	JETFSTGBUPULCF-UHFFFAOYSA-N	0	0	149.577	0.413	10	30		ACEERN
C=C(Cl)CNC(C)(C)C(N)=O	40675036	166138015	/nfs/dbraw/zinc/13/80/15/166138015.db2.gz	COIBKIWTCMEGEC-UHFFFAOYSA-N	0	0	176.647	0.592	10	30		ACEERN
C=C(Cl)CNCC(=O)N(C)C	37489016	166138032	/nfs/dbraw/zinc/13/80/32/166138032.db2.gz	VLUXLNIWIPPDPW-UHFFFAOYSA-N	0	0	176.647	0.417	10	30		ACEERN
C=C(Cl)C[NH2+]CCC(=O)[O-]	35386827	166138060	/nfs/dbraw/zinc/13/80/60/166138060.db2.gz	SDLMMFBAXJEIRW-UHFFFAOYSA-N	0	0	163.604	0.803	10	30		ACEERN
C=C(F)[C@H]([NH3+])CCC(=O)[O-]	26643743	166138502	/nfs/dbraw/zinc/13/85/02/166138502.db2.gz	SRKSAKLEFCLFCV-RXMQYKEDSA-N	0	0	147.149	0.662	10	30		ACEERN
CC(=O)C=CC(=O)C=O	39068196	166138541	/nfs/dbraw/zinc/13/85/41/166138541.db2.gz	GJWAOCRWRRWJKU-IHWYPQMZSA-N	0	0	126.111	0.382	10	30		ACEERN
CCC(=O)C(=O)C(C)O	100091553	166138632	/nfs/dbraw/zinc/13/86/32/166138632.db2.gz	UKHLZYXTULWTNR-LURJTMIESA-N	0	0	130.143	0.398	10	30		ACEERN
CCCC(=O)C(C)=O	100216548	166138735	/nfs/dbraw/zinc/13/87/35/166138735.db2.gz	IOJJECKZJGQQQA-SYDCGGLASA-N	0	0	114.144	0.995	10	30		ACEERN
C=C(OC(=O)OC)C(C)=O	39069396	166138749	/nfs/dbraw/zinc/13/87/49/166138749.db2.gz	XCORTAWLWXTRTG-UHFFFAOYSA-N	0	0	144.126	0.872	10	30		ACEERN
CCCC(=O)C(C)=O	100216551	166138758	/nfs/dbraw/zinc/13/87/58/166138758.db2.gz	IOJJECKZJGQQQA-KGJQDRRLSA-N	0	0	114.144	0.995	10	30		ACEERN
C=C(OC)[C@H]1OCCN1C	39079085	166138871	/nfs/dbraw/zinc/13/88/71/166138871.db2.gz	JZKRCKHZSYTSJP-SSDOTTSWSA-N	0	0	143.186	0.435	10	30		ACEERN
C=C(F)C[C@](C)([NH3+])C(=O)[O-]	39072854	166138882	/nfs/dbraw/zinc/13/88/82/166138882.db2.gz	KDXXPFRTCIYEBP-LURJTMIESA-N	0	0	147.149	0.662	10	30		ACEERN
C=C(c1cccc(O)c1)[C@H]([NH3+])C(=O)[O-]	39378124	166138883	/nfs/dbraw/zinc/13/88/83/166138883.db2.gz	NMRNNUQAGGEBSU-VIFPVBQESA-N	0	0	193.202	0.817	10	30		ACEERN
C=C(OC)C(=O)C(C)=O	39068322	166138916	/nfs/dbraw/zinc/13/89/16/166138916.db2.gz	TVSWLGZWYMQLIS-UHFFFAOYSA-N	0	0	128.127	0.305	10	30		ACEERN
C=C(F)C[C@@](C)([NH3+])C(=O)[O-]	39072852	166139432	/nfs/dbraw/zinc/13/94/32/166139432.db2.gz	KDXXPFRTCIYEBP-ZCFIWIBFSA-N	0	0	147.149	0.662	10	30		ACEERN
C=C(F)CN1C(=O)CCC1=O	39081065	166139573	/nfs/dbraw/zinc/13/95/73/166139573.db2.gz	UYIGZPAMUYPQJN-UHFFFAOYSA-N	0	0	157.144	0.619	10	30		ACEERN
C=C(OCC)[C@H]1OCCN1C	39081006	166139760	/nfs/dbraw/zinc/13/97/60/166139760.db2.gz	WHODDMYGFPQOGP-MRVPVSSYSA-N	0	0	157.213	0.825	10	30		ACEERN
C=C(Cl)[C@@H]([NH3+])C(=O)[O-]	13525569	166139855	/nfs/dbraw/zinc/13/98/55/166139855.db2.gz	WUOSUHNXMPQYPM-GSVOUGTGSA-N	0	0	135.550	0.151	10	30		ACEERN
C=C(Cl)[C@H]([NH3+])C(=O)[O-]	1533031	166139984	/nfs/dbraw/zinc/13/99/84/166139984.db2.gz	WUOSUHNXMPQYPM-VKHMYHEASA-N	0	0	135.550	0.151	10	30		ACEERN
CC(=O)C(C)=O	100515564	166140012	/nfs/dbraw/zinc/14/00/12/166140012.db2.gz	ODAGVHZCFDRKSB-UHFFFAOYSA-N	0	0	86.090	0.647	10	30		ACEERN
C=C(NC(C)=O)C(C)=O	39068258	166140051	/nfs/dbraw/zinc/14/00/51/166140051.db2.gz	OWJPQTSNDMPHHF-UHFFFAOYSA-N	0	0	127.143	0.225	10	30		ACEERN
CCC(=O)C(=O)C(C)O	100091546	166140053	/nfs/dbraw/zinc/14/00/53/166140053.db2.gz	UKHLZYXTULWTNR-ZCFIWIBFSA-N	0	0	130.143	0.398	10	30		ACEERN
C=C(F)[C@@H]([NH3+])CCC(=O)[O-]	26643737	166140055	/nfs/dbraw/zinc/14/00/55/166140055.db2.gz	SRKSAKLEFCLFCV-YFKPBYRVSA-N	0	0	147.149	0.662	10	30		ACEERN
C=C(OC)C(C)=O	38281907	166140067	/nfs/dbraw/zinc/14/00/67/166140067.db2.gz	IEVNXOYVXVIFCZ-UHFFFAOYSA-N	0	0	100.117	0.736	10	30		ACEERN
C=C(OCC)[C@@H]1OCCN1C	39081008	166140074	/nfs/dbraw/zinc/14/00/74/166140074.db2.gz	WHODDMYGFPQOGP-QMMMGPOBSA-N	0	0	157.213	0.825	10	30		ACEERN
C=C(c1cccc(O)c1)[C@@H]([NH3+])C(=O)[O-]	39378125	166140079	/nfs/dbraw/zinc/14/00/79/166140079.db2.gz	NMRNNUQAGGEBSU-SECBINFHSA-N	0	0	193.202	0.817	10	30		ACEERN
C=C(OC)[C@@H]1OCCN1C	39079087	166140678	/nfs/dbraw/zinc/14/06/78/166140678.db2.gz	JZKRCKHZSYTSJP-ZETCQYMHSA-N	0	0	143.186	0.435	10	30		ACEERN
C=C1C(=O)C[C@H]1C(=O)OC	39087236	166141026	/nfs/dbraw/zinc/14/10/26/166141026.db2.gz	MKYFKGBSOHKNPV-RXMQYKEDSA-N	0	0	140.138	0.305	10	30		ACEERN
C=C1C(=O)C[C@H]1C(=O)OCC	39087844	166141102	/nfs/dbraw/zinc/14/11/02/166141102.db2.gz	JRQZVDQSRHVGNE-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C1C(=O)C[C@@H]1C(=O)OCC	39087845	166141260	/nfs/dbraw/zinc/14/12/60/166141260.db2.gz	JRQZVDQSRHVGNE-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
C=C1C(=O)ON(C)[C@H]1C(C)C	40762966	166141390	/nfs/dbraw/zinc/14/13/90/166141390.db2.gz	SNHIHYMJDYSGHP-ZETCQYMHSA-N	0	0	155.197	0.971	10	30		ACEERN
C=C1C(=O)N[C@@H]1CC	34448044	166141568	/nfs/dbraw/zinc/14/15/68/166141568.db2.gz	IWAFYZSBEQSABL-RXMQYKEDSA-N	0	0	111.144	0.451	10	30		ACEERN
C=C1C(=O)CC[C@@H]1C(N)=O	39063797	166141782	/nfs/dbraw/zinc/14/17/82/166141782.db2.gz	XLJCKCDBXLNUNA-YFKPBYRVSA-N	0	0	139.154	0.007	10	30		ACEERN
C=CNC(=[NH2+])[S-]	1729692	166141878	/nfs/dbraw/zinc/14/18/78/166141878.db2.gz	PVTGORQEZYKPDK-UHFFFAOYSA-N	0	0	102.162	0.374	10	30		ACEERN
C=C/C=N/O	14679874	166142010	/nfs/dbraw/zinc/14/20/10/166142010.db2.gz	KMNIXISXZFPRDC-ONEGZZNKSA-N	0	0	71.079	0.632	10	30		ACEERN
C=C1C(=O)N[C@H]1C	39147326	166142052	/nfs/dbraw/zinc/14/20/52/166142052.db2.gz	DDAUYDLUBQEQKE-BYPYZUCNSA-N	0	0	97.117	0.061	10	30		ACEERN
C=C1C(=O)N[C@@H]1C	39073974	166142053	/nfs/dbraw/zinc/14/20/53/166142053.db2.gz	DDAUYDLUBQEQKE-SCSAIBSYSA-N	0	0	97.117	0.061	10	30		ACEERN
C=C1C(=O)ON(C)[C@@H]1C(C)C	40762964	166142124	/nfs/dbraw/zinc/14/21/24/166142124.db2.gz	SNHIHYMJDYSGHP-SSDOTTSWSA-N	0	0	155.197	0.971	10	30		ACEERN
C=C1C(=O)C[C@@H]1C(=O)OC	39087237	166142158	/nfs/dbraw/zinc/14/21/58/166142158.db2.gz	MKYFKGBSOHKNPV-YFKPBYRVSA-N	0	0	140.138	0.305	10	30		ACEERN
C=C1C(=O)OC[C@@H]1OC(C)=O	5166649	166142160	/nfs/dbraw/zinc/14/21/60/166142160.db2.gz	BLEZMXWIZQLCEG-LURJTMIESA-N	0	0	156.137	0.031	10	30		ACEERN
C=C1C(=O)C(C)=NC=C1CO	39059331	166142257	/nfs/dbraw/zinc/14/22/57/166142257.db2.gz	CZMHYSYSDLDRLQ-UHFFFAOYSA-N	0	0	151.165	0.462	10	30		ACEERN
C=C1C(=O)CC[C@H]1C(N)=O	39063795	166142288	/nfs/dbraw/zinc/14/22/88/166142288.db2.gz	XLJCKCDBXLNUNA-RXMQYKEDSA-N	0	0	139.154	0.007	10	30		ACEERN
C=C1C(=O)N2CCCC[C@H]12	72231589	166142525	/nfs/dbraw/zinc/14/25/25/166142525.db2.gz	LTHWHLQRHYSLCF-SSDOTTSWSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1C(=O)N[C@H]1CC	39184515	166142600	/nfs/dbraw/zinc/14/26/00/166142600.db2.gz	IWAFYZSBEQSABL-YFKPBYRVSA-N	0	0	111.144	0.451	10	30		ACEERN
C=C1C(=O)N2CCCC[C@@H]12	72231588	166142727	/nfs/dbraw/zinc/14/27/27/166142727.db2.gz	LTHWHLQRHYSLCF-ZETCQYMHSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1C(=O)OC[C@H]1OC(C)=O	5166380	166142861	/nfs/dbraw/zinc/14/28/61/166142861.db2.gz	BLEZMXWIZQLCEG-ZCFIWIBFSA-N	0	0	156.137	0.031	10	30		ACEERN
C=C1C(=O)O[C@H]2C(=O)O[C@@H](CC)[C@@H]12	5599415	166143237	/nfs/dbraw/zinc/14/32/37/166143237.db2.gz	USWKEJMURBWWQX-RRKCRQDMSA-N	0	0	182.175	0.420	10	30		ACEERN
C=C1C(=O)[C@@H]2CCCO[C@@H]12	196278712	166143328	/nfs/dbraw/zinc/14/33/28/166143328.db2.gz	NIMWQZGPSLPGEJ-XPUUQOCRSA-N	0	0	138.166	0.921	10	30		ACEERN
C=C1CC(=O)N(C(C)C)C1=O	39103221	166143412	/nfs/dbraw/zinc/14/34/12/166143412.db2.gz	DBKRPGDEXPANMB-UHFFFAOYSA-N	0	0	153.181	0.710	10	30		ACEERN
C=C1C(=O)[C@H]2CCCO[C@@H]12	43762270	166143472	/nfs/dbraw/zinc/14/34/72/166143472.db2.gz	NIMWQZGPSLPGEJ-SVRRBLITSA-N	0	0	138.166	0.921	10	30		ACEERN
C=C1CC(=O)N(CCOC)C1	255999499	166143888	/nfs/dbraw/zinc/14/38/88/166143888.db2.gz	RLZBUXGGZPMSDA-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
C=C1CCC(=O)N1C	39650906	166144122	/nfs/dbraw/zinc/14/41/22/166144122.db2.gz	ZZDBHIVVDUTWJC-UHFFFAOYSA-N	0	0	111.144	0.752	10	30		ACEERN
C=C1C(=O)[C@H]2CCCO[C@H]12	196278699	166144195	/nfs/dbraw/zinc/14/41/95/166144195.db2.gz	NIMWQZGPSLPGEJ-HTRCEHHLSA-N	0	0	138.166	0.921	10	30		ACEERN
C=C1C=CC(C(N)=O)=CC1	39063561	166144208	/nfs/dbraw/zinc/14/42/08/166144208.db2.gz	HJZGVWGRUOVRFT-UHFFFAOYSA-N	0	0	135.166	0.914	10	30		ACEERN
C=C1C(=O)O[C@H]2CCC(=O)C[C@@H]12	169428345	166144226	/nfs/dbraw/zinc/14/42/26/166144226.db2.gz	VHSMWCJECZOBFJ-YUMQZZPRSA-N	0	0	166.176	0.837	10	30		ACEERN
C=C1C(=O)O[C@@H]2CCC[C@@H](O)[C@H]12	17047686	166144234	/nfs/dbraw/zinc/14/42/34/166144234.db2.gz	QWHBRQPFUKGDTK-PRJMDXOYSA-N	0	0	168.192	0.629	10	30		ACEERN
C=C1CC(=O)N2CCC[C@@H]12	196829584	166144236	/nfs/dbraw/zinc/14/42/36/166144236.db2.gz	VEENNOJJQUZEEE-ZETCQYMHSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1C(=O)O[C@@H]2CCC(=O)C[C@H]12	169428354	166144242	/nfs/dbraw/zinc/14/42/42/166144242.db2.gz	VHSMWCJECZOBFJ-HTQZYQBOSA-N	0	0	166.176	0.837	10	30		ACEERN
C=C1C(=O)O[C@@H]2CC[C@@H](O)[C@H]12	1763924	166144269	/nfs/dbraw/zinc/14/42/69/166144269.db2.gz	XXXMVXYPKJFLTG-QYNIQEEDSA-N	0	0	154.165	0.239	10	30		ACEERN
C=C1C(=O)O[C@@H]2CCC(=O)C[C@@H]12	169428333	166144586	/nfs/dbraw/zinc/14/45/86/166144586.db2.gz	VHSMWCJECZOBFJ-JGVFFNPUSA-N	0	0	166.176	0.837	10	30		ACEERN
C=C1CC(=O)N2CCC[C@H]12	204835692	166145064	/nfs/dbraw/zinc/14/50/64/166145064.db2.gz	VEENNOJJQUZEEE-SSDOTTSWSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1CC(C(=O)N2CC(=O)C2)C1	66309185	166145229	/nfs/dbraw/zinc/14/52/29/166145229.db2.gz	WXHBQSQTNFYRKC-UHFFFAOYSA-N	0	0	165.192	0.364	10	30		ACEERN
C=C1C(=O)O[C@H]2CCC(=O)C[C@H]12	169428363	166145297	/nfs/dbraw/zinc/14/52/97/166145297.db2.gz	VHSMWCJECZOBFJ-SFYZADRCSA-N	0	0	166.176	0.837	10	30		ACEERN
C=C1CN(C)CCC1=O	39095810	166145539	/nfs/dbraw/zinc/14/55/39/166145539.db2.gz	MVFXJLXCEXZNBV-UHFFFAOYSA-N	0	0	125.171	0.447	10	30		ACEERN
C=C1CN2C(=O)C=C[C@]2(O)C1	39147479	166145556	/nfs/dbraw/zinc/14/55/56/166145556.db2.gz	LHXRJXJCDLMTRW-QMMMGPOBSA-N	0	0	151.165	0.033	10	30		ACEERN
C=C1CCO[C@@H]1C(=O)OC	39087380	166145569	/nfs/dbraw/zinc/14/55/69/166145569.db2.gz	SBWSBVVLSOGYKW-LURJTMIESA-N	0	0	142.154	0.505	10	30		ACEERN
C=C1CN(C)C(=O)[C@@]12CCCC2=O	197548481	166145641	/nfs/dbraw/zinc/14/56/41/166145641.db2.gz	BYVHHYLORRXQNJ-JTQLQIEISA-N	0	0	179.219	0.754	10	30		ACEERN
C=C1CN1CCCCO	100227542	166145648	/nfs/dbraw/zinc/14/56/48/166145648.db2.gz	WQYIMNQKVDNDBI-UHFFFAOYSA-N	0	0	127.187	0.588	10	30		ACEERN
C=C1CN(CCCOC)C1=O	104840165	166145682	/nfs/dbraw/zinc/14/56/82/166145682.db2.gz	WCKBQBDKXHQUAQ-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
C=C1CC[C@@H]2[C@@H](O)CCN2C1=O	1711452	166145760	/nfs/dbraw/zinc/14/57/60/166145760.db2.gz	WXLGKISZLGCSNQ-SFYZADRCSA-N	0	0	167.208	0.298	10	30		ACEERN
C=C1CCN(CC)C1=O	39073863	166145765	/nfs/dbraw/zinc/14/57/65/166145765.db2.gz	VZPULCFQAMRUMH-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
C=C1CC[C@@H]2CC(=O)N2C1	72231598	166145946	/nfs/dbraw/zinc/14/59/46/166145946.db2.gz	QENMSQKAQUPOIP-SSDOTTSWSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1CC[C@H]([NH3+])[C@H](C(=O)[O-])C1	27442958	166146091	/nfs/dbraw/zinc/14/60/91/166146091.db2.gz	UOHDQFIXKCVETM-RQJHMYQMSA-N	0	0	155.197	0.755	10	30		ACEERN
C=C1CC[C@H]2CC(=O)N2C1	72231599	166146121	/nfs/dbraw/zinc/14/61/21/166146121.db2.gz	QENMSQKAQUPOIP-ZETCQYMHSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1CN2C(=O)C[C@@H]2O[C@H]1C	39080471	166146123	/nfs/dbraw/zinc/14/61/23/166146123.db2.gz	RWNQYQPLDPTYNP-XPUUQOCRSA-N	0	0	153.181	0.520	10	30		ACEERN
C=C1CN(CC)C(=O)O1	35784018	166146186	/nfs/dbraw/zinc/14/61/86/166146186.db2.gz	AGTPHIIRQQQHSE-UHFFFAOYSA-N	0	0	127.143	0.972	10	30		ACEERN
C=C1CN(C)C(=O)[C@@]1(C)C(C)=O	39072145	166146224	/nfs/dbraw/zinc/14/62/24/166146224.db2.gz	RDMSDUFKURBWMB-SECBINFHSA-N	0	0	167.208	0.610	10	30		ACEERN
C=C1CN2C(=O)C[C@H]2O[C@@H]1C	169602476	166146264	/nfs/dbraw/zinc/14/62/64/166146264.db2.gz	RWNQYQPLDPTYNP-HTRCEHHLSA-N	0	0	153.181	0.520	10	30		ACEERN
C=C1CCN2C(=O)CC[C@@H]12	18717988	166146271	/nfs/dbraw/zinc/14/62/71/166146271.db2.gz	MAYLSFNCHCZGQS-ZETCQYMHSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1CC[C@@H]2CC(=O)N12	39094683	166146278	/nfs/dbraw/zinc/14/62/78/166146278.db2.gz	QAQLMKXHSSTAPT-ZCFIWIBFSA-N	0	0	123.155	0.895	10	30		ACEERN
C=C1CCN[C@H](C(=O)OCC)C1	39058770	166146284	/nfs/dbraw/zinc/14/62/84/166146284.db2.gz	YQAYGKZBWSWHLX-QMMMGPOBSA-N	0	0	169.224	0.858	10	30		ACEERN
C=C1CC[C@@]1(NC(C)=O)C(=O)OC	39126026	166146307	/nfs/dbraw/zinc/14/63/07/166146307.db2.gz	DJESDXSOXNZTFF-VIFPVBQESA-N	0	0	183.207	0.384	10	30		ACEERN
C=C1CCN(Cc2cnnn2C)CC1	334174041	166146319	/nfs/dbraw/zinc/14/63/19/166146319.db2.gz	BXXKFJSVHRBPFC-UHFFFAOYSA-N	0	0	192.266	0.967	10	30		ACEERN
C=C1CN(C)C(=O)[C@@H]1C	39095506	166146340	/nfs/dbraw/zinc/14/63/40/166146340.db2.gz	DVZGIZRMZAGBEQ-ZCFIWIBFSA-N	0	0	125.171	0.651	10	30		ACEERN
C=C1CC[C@@H]2C(=O)CCN2C1=O	62718171	166146457	/nfs/dbraw/zinc/14/64/57/166146457.db2.gz	OAERZBRESRVADE-SSDOTTSWSA-N	0	0	165.192	0.506	10	30		ACEERN
C=C1CC[C@]1([NH3+])C(=O)[O-]	39017108	166146499	/nfs/dbraw/zinc/14/64/99/166146499.db2.gz	UVZBHAAYGCFGJD-ZCFIWIBFSA-N	0	0	127.143	0.119	10	30		ACEERN
C=C1CCO[C@H]1C(=O)OC	39087381	166146579	/nfs/dbraw/zinc/14/65/79/166146579.db2.gz	SBWSBVVLSOGYKW-ZCFIWIBFSA-N	0	0	142.154	0.505	10	30		ACEERN
C=C1CN(C)C(=O)[C@]1(C)C(C)=O	39072143	166146596	/nfs/dbraw/zinc/14/65/96/166146596.db2.gz	RDMSDUFKURBWMB-VIFPVBQESA-N	0	0	167.208	0.610	10	30		ACEERN
C=C1CCN[C@H](C(=O)OC)C1	39057834	166146698	/nfs/dbraw/zinc/14/66/98/166146698.db2.gz	YTNFPIMPMOZPDH-ZETCQYMHSA-N	0	0	155.197	0.468	10	30		ACEERN
C=C1CNC(=O)C12CC2	39094632	166146774	/nfs/dbraw/zinc/14/67/74/166146774.db2.gz	YCPPSODAVGVHAZ-UHFFFAOYSA-N	0	0	123.155	0.453	10	30		ACEERN
C=C1CC[C@H]2[C@@H](O)CCN2C1=O	1711450	166146793	/nfs/dbraw/zinc/14/67/93/166146793.db2.gz	WXLGKISZLGCSNQ-YUMQZZPRSA-N	0	0	167.208	0.298	10	30		ACEERN
C=C1CN(C)C(=O)[C@H]1C	39095507	166146886	/nfs/dbraw/zinc/14/68/86/166146886.db2.gz	DVZGIZRMZAGBEQ-LURJTMIESA-N	0	0	125.171	0.651	10	30		ACEERN
C=C1CN2C(=O)C[C@H]2O[C@H]1C	39080473	166146938	/nfs/dbraw/zinc/14/69/38/166146938.db2.gz	RWNQYQPLDPTYNP-POYBYMJQSA-N	0	0	153.181	0.520	10	30		ACEERN
C=C1CN(C)C(=O)[C@]12CCCC2=O	197548494	166146999	/nfs/dbraw/zinc/14/69/99/166146999.db2.gz	BYVHHYLORRXQNJ-SNVBAGLBSA-N	0	0	179.219	0.754	10	30		ACEERN
C=C1CCCN(C)C1=O	12505373	166147032	/nfs/dbraw/zinc/14/70/32/166147032.db2.gz	NNYWTYAXHYQBND-UHFFFAOYSA-N	0	0	125.171	0.795	10	30	in-vitro	ACEERN
C=C1CC[C@@H]2[C@H](O)CCN2C1=O	1711453	166147049	/nfs/dbraw/zinc/14/70/49/166147049.db2.gz	WXLGKISZLGCSNQ-HTQZYQBOSA-N	0	0	167.208	0.298	10	30		ACEERN
C=C1CC[C@H]2C(=O)CCN2C1=O	62718173	166147088	/nfs/dbraw/zinc/14/70/88/166147088.db2.gz	OAERZBRESRVADE-ZETCQYMHSA-N	0	0	165.192	0.506	10	30		ACEERN
C=C1CC[C@@H](C(=O)[O-])[C@@H]([NH3+])C1	27436293	166147114	/nfs/dbraw/zinc/14/71/14/166147114.db2.gz	ZNECJAKZJYNBPL-RQJHMYQMSA-N	0	0	155.197	0.755	10	30		ACEERN
C=C1CC[C@@H](N)C(=O)O1	38233838	166147131	/nfs/dbraw/zinc/14/71/31/166147131.db2.gz	GIANOLJSQQYWHU-RXMQYKEDSA-N	0	0	127.143	0.164	10	30		ACEERN
C=C1CC[C@H]2CC(=O)N12	39094681	166147372	/nfs/dbraw/zinc/14/73/72/166147372.db2.gz	QAQLMKXHSSTAPT-LURJTMIESA-N	0	0	123.155	0.895	10	30		ACEERN
C=C1CC[C@@H](C(=O)[O-])[C@H]1[NH3+]	27517642	166147480	/nfs/dbraw/zinc/14/74/80/166147480.db2.gz	MHIUKOLUZJMKNW-RITPCOANSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1CC[C@]1(NC(C)=O)C(=O)OC	39126025	166147603	/nfs/dbraw/zinc/14/76/03/166147603.db2.gz	DJESDXSOXNZTFF-SECBINFHSA-N	0	0	183.207	0.384	10	30		ACEERN
C=C1CN2C(=O)C[C@@H]2O[C@@H]1C	169602475	166147618	/nfs/dbraw/zinc/14/76/18/166147618.db2.gz	RWNQYQPLDPTYNP-SVRRBLITSA-N	0	0	153.181	0.520	10	30		ACEERN
C=C1CN2C(=O)C=C[C@@]2(O)C1	39147478	166147694	/nfs/dbraw/zinc/14/76/94/166147694.db2.gz	LHXRJXJCDLMTRW-MRVPVSSYSA-N	0	0	151.165	0.033	10	30		ACEERN
C=C1CC[C@H]2[C@H](O)CCN2C1=O	1711451	166147795	/nfs/dbraw/zinc/14/77/95/166147795.db2.gz	WXLGKISZLGCSNQ-JGVFFNPUSA-N	0	0	167.208	0.298	10	30		ACEERN
C=C1CC[C@@]1([NH3+])C(=O)[O-]	39017109	166147806	/nfs/dbraw/zinc/14/78/06/166147806.db2.gz	UVZBHAAYGCFGJD-LURJTMIESA-N	0	0	127.143	0.119	10	30		ACEERN
C=C1CCN[C@@H](C(=O)OC)C1	39057835	166147883	/nfs/dbraw/zinc/14/78/83/166147883.db2.gz	YTNFPIMPMOZPDH-SSDOTTSWSA-N	0	0	155.197	0.468	10	30		ACEERN
C=C1C[C@@H](C)NC1=O	28477827	166148008	/nfs/dbraw/zinc/14/80/08/166148008.db2.gz	VDORPYPVQAFLTR-RXMQYKEDSA-N	0	0	111.144	0.451	10	30		ACEERN
C=C1COCCC1=O	71488775	166148010	/nfs/dbraw/zinc/14/80/10/166148010.db2.gz	KGJTZWFUXFKJRP-UHFFFAOYSA-N	0	0	112.128	0.532	10	30		ACEERN
C=C1C[C@H](COC(C)=O)OC1=O	64540972	166148045	/nfs/dbraw/zinc/14/80/45/166148045.db2.gz	MGAVNXSDVHUDAJ-SSDOTTSWSA-N	0	0	170.164	0.421	10	30		ACEERN
C=C1C[C@H](C=O)[C@H](C(=O)OC)C1	75555987	166148124	/nfs/dbraw/zinc/14/81/24/166148124.db2.gz	KIVBHKYFAJVHKI-HTQZYQBOSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C1C[C@@H](C(=O)[O-])C[C@@H]1[NH3+]	39083058	166148132	/nfs/dbraw/zinc/14/81/32/166148132.db2.gz	IWXGQKNNEGYXST-RITPCOANSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@@H]1CC(N)=O	25968610	166148220	/nfs/dbraw/zinc/14/82/20/166148220.db2.gz	PBMRQWSDPALSGJ-RXMQYKEDSA-N	0	0	111.144	0.438	10	30		ACEERN
C=C1C[C@@H]2CCC(=O)N2C1	196244120	166148374	/nfs/dbraw/zinc/14/83/74/166148374.db2.gz	WLWRVASFCXBFKQ-ZETCQYMHSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1C[C@H]1CC(=O)NCC(=O)OC	33951758	166148396	/nfs/dbraw/zinc/14/83/96/166148396.db2.gz	QTZVDFGXRKEEIC-ZETCQYMHSA-N	0	0	183.207	0.242	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(=O)[C@@H]2C1	45809685	166148496	/nfs/dbraw/zinc/14/84/96/166148496.db2.gz	YERGSHKKSFGEBY-OLQVQODUSA-N	0	0	151.165	0.225	10	30		ACEERN
C=C1CO[C@H]2OCC[C@H]12	33975125	166148539	/nfs/dbraw/zinc/14/85/39/166148539.db2.gz	ITEHUTGZBAGJOG-RNFRBKRXSA-N	0	0	126.155	0.935	10	30		ACEERN
C=C1CO[C@@H]2CC(=O)N2C1	39078544	166148562	/nfs/dbraw/zinc/14/85/62/166148562.db2.gz	MBHWRQIJKSIXCA-SSDOTTSWSA-N	0	0	139.154	0.131	10	30		ACEERN
C=C1C[C@H](C)NC1=O	28477830	166148596	/nfs/dbraw/zinc/14/85/96/166148596.db2.gz	VDORPYPVQAFLTR-YFKPBYRVSA-N	0	0	111.144	0.451	10	30		ACEERN
C=C1C[C@@H]1C[C@@H]([NH3+])C(=O)[O-]	3876010	166148653	/nfs/dbraw/zinc/14/86/53/166148653.db2.gz	OOJZCXFXPZGUBJ-PHDIDXHHSA-N	0	0	141.170	0.365	10	30	endogenous,in-man	ACEERN
C=C1C[C@](C)(CO)OC1=O	40466542	166148687	/nfs/dbraw/zinc/14/86/87/166148687.db2.gz	QDCDBMNKEVDWMU-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C=C1C[C@H]2C(=O)NC(=O)[C@@H]2C1	146397906	166148703	/nfs/dbraw/zinc/14/87/03/166148703.db2.gz	YERGSHKKSFGEBY-PHDIDXHHSA-N	0	0	151.165	0.225	10	30		ACEERN
C=C1COC(=O)C1	39204610	166148745	/nfs/dbraw/zinc/14/87/45/166148745.db2.gz	HXJRZYGDAMTOOL-UHFFFAOYSA-N	0	0	98.101	0.490	10	30		ACEERN
C=C1C[C@H]([NH3+])[C@H](C(=O)[O-])[C@@H]1C	27440346	166148829	/nfs/dbraw/zinc/14/88/29/166148829.db2.gz	XQDFUWDHNCCPNU-DSYKOEDSSA-N	0	0	155.197	0.611	10	30		ACEERN
C=C1CO[C@H]2OCC[C@@H]12	33975126	166148842	/nfs/dbraw/zinc/14/88/42/166148842.db2.gz	ITEHUTGZBAGJOG-NKWVEPMBSA-N	0	0	126.155	0.935	10	30		ACEERN
C=C1C[C@@H](C=O)[C@H](C(=O)OC)C1	75555994	166148844	/nfs/dbraw/zinc/14/88/44/166148844.db2.gz	KIVBHKYFAJVHKI-JGVFFNPUSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C1C[C@@H](C(=O)[O-])[C@@H]([NH3+])[C@@H]1C	27443485	166148878	/nfs/dbraw/zinc/14/88/78/166148878.db2.gz	NVQVUWDXCUUHGQ-QYNIQEEDSA-N	0	0	155.197	0.611	10	30		ACEERN
C=C1C[C@@H]([NH3+])[C@H](C(=O)[O-])C1	38276346	166148894	/nfs/dbraw/zinc/14/88/94/166148894.db2.gz	RKOUGZGFAYMUIO-PHDIDXHHSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@H]([C@H](C)O)OC1=O	28475516	166148911	/nfs/dbraw/zinc/14/89/11/166148911.db2.gz	JUVNQTDWHAEKSW-NTSWFWBYSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1C[C@@H](CC)NC1=O	28477843	166148929	/nfs/dbraw/zinc/14/89/29/166148929.db2.gz	XVUWMCJNMDQXKX-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
C=C1COC[C@H]1C(C)=O	39068214	166148955	/nfs/dbraw/zinc/14/89/55/166148955.db2.gz	ICEKZNPKBZKRLK-SSDOTTSWSA-N	0	0	126.155	0.778	10	30		ACEERN
C=C1C[C@H]([NH3+])[C@@H](C(=O)[O-])C1	27437384	166148962	/nfs/dbraw/zinc/14/89/62/166148962.db2.gz	RKOUGZGFAYMUIO-WDSKDSINSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1COC[C@H]1CC=O	75521960	166148991	/nfs/dbraw/zinc/14/89/91/166148991.db2.gz	JZULIMULVAAYHY-SSDOTTSWSA-N	0	0	126.155	0.778	10	30		ACEERN
C=C1CN[C@@H](C(=O)OC)C1	116762548	166149022	/nfs/dbraw/zinc/14/90/22/166149022.db2.gz	LJGDVVRRCYVQKF-ZCFIWIBFSA-N	0	0	141.170	0.078	10	30		ACEERN
C=C1C[C@H]([NH3+])[C@H](C(=O)[O-])[C@H]1C	27440342	166149035	/nfs/dbraw/zinc/14/90/35/166149035.db2.gz	XQDFUWDHNCCPNU-LYFYHCNISA-N	0	0	155.197	0.611	10	30		ACEERN
C=C1C[C@H]([C@@H](C)O)OC1=O	28475513	166149066	/nfs/dbraw/zinc/14/90/66/166149066.db2.gz	JUVNQTDWHAEKSW-PHDIDXHHSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1C[C@H]2CCC(=O)N2C1	196244128	166149085	/nfs/dbraw/zinc/14/90/85/166149085.db2.gz	WLWRVASFCXBFKQ-SSDOTTSWSA-N	0	0	137.182	0.937	10	30		ACEERN
C=C1CO[C@H]2CC(=O)N2C1	39078546	166149116	/nfs/dbraw/zinc/14/91/16/166149116.db2.gz	MBHWRQIJKSIXCA-ZETCQYMHSA-N	0	0	139.154	0.131	10	30		ACEERN
C=C1C[C@H](CC)NC1=O	28477846	166149137	/nfs/dbraw/zinc/14/91/37/166149137.db2.gz	XVUWMCJNMDQXKX-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C=C1C[C@H](C(=O)[O-])C[C@H]1[NH3+]	39083060	166149152	/nfs/dbraw/zinc/14/91/52/166149152.db2.gz	IWXGQKNNEGYXST-NTSWFWBYSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@H](C(=O)[O-])[C@H]([NH3+])C1	3604373	166149176	/nfs/dbraw/zinc/14/91/76/166149176.db2.gz	RKOUGZGFAYMUIO-NTSWFWBYSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@@H](C)N(C)C1=O	39073810	166149197	/nfs/dbraw/zinc/14/91/97/166149197.db2.gz	FSDCGPGWSDNXLA-ZCFIWIBFSA-N	0	0	125.171	0.793	10	30		ACEERN
C=C1COC[C@@H]1CC=O	75521958	166149213	/nfs/dbraw/zinc/14/92/13/166149213.db2.gz	JZULIMULVAAYHY-ZETCQYMHSA-N	0	0	126.155	0.778	10	30		ACEERN
C=C1C[C@@H](C(=O)[O-])C[C@H]1[NH3+]	39083062	166149282	/nfs/dbraw/zinc/14/92/82/166149282.db2.gz	IWXGQKNNEGYXST-PHDIDXHHSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@H](C)N(C=O)C1	39094788	166149309	/nfs/dbraw/zinc/14/93/09/166149309.db2.gz	RFHQKMNJPSFPSE-ZETCQYMHSA-N	0	0	125.171	0.793	10	30		ACEERN
C=C1C[C@H](C(=O)[O-])C[C@@H]1[NH3+]	38350100	166149318	/nfs/dbraw/zinc/14/93/18/166149318.db2.gz	IWXGQKNNEGYXST-WDSKDSINSA-N	0	0	141.170	0.365	10	30		ACEERN
C=C1C[C@H](C)N(C)C1=O	39073811	166149331	/nfs/dbraw/zinc/14/93/31/166149331.db2.gz	FSDCGPGWSDNXLA-LURJTMIESA-N	0	0	125.171	0.793	10	30		ACEERN
C=C1C[C@@H](C)N(C=O)C1	39094787	166149408	/nfs/dbraw/zinc/14/94/08/166149408.db2.gz	RFHQKMNJPSFPSE-SSDOTTSWSA-N	0	0	125.171	0.793	10	30		ACEERN
C=C1C[C@H](C=O)[C@@H](C(=O)OC)C1	75555991	166149522	/nfs/dbraw/zinc/14/95/22/166149522.db2.gz	KIVBHKYFAJVHKI-SFYZADRCSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C1COC[C@@H]1C(C)=O	100217529	166149540	/nfs/dbraw/zinc/14/95/40/166149540.db2.gz	ICEKZNPKBZKRLK-ZETCQYMHSA-N	0	0	126.155	0.778	10	30		ACEERN
C=C1CO[C@@H]2OCC[C@@H]12	33975127	166149552	/nfs/dbraw/zinc/14/95/52/166149552.db2.gz	ITEHUTGZBAGJOG-BQBZGAKWSA-N	0	0	126.155	0.935	10	30		ACEERN
C=C1C[C@@H](COC(C)=O)OC1=O	64540971	166149606	/nfs/dbraw/zinc/14/96/06/166149606.db2.gz	MGAVNXSDVHUDAJ-ZETCQYMHSA-N	0	0	170.164	0.421	10	30		ACEERN
C=C1C[NH2+][C@](C)(C(=O)[O-])C1	39072797	166149696	/nfs/dbraw/zinc/14/96/96/166149696.db2.gz	YZWZNEZPGUHYKH-ZETCQYMHSA-N	0	0	141.170	0.379	10	30		ACEERN
C=C1COC(=O)[C@@]1(C)C(C)=O	39070036	166149758	/nfs/dbraw/zinc/14/97/58/166149758.db2.gz	YIKFPIRLKVGLQC-MRVPVSSYSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C1C[C@@H]1CC(=O)NCC(=O)OC	33951759	166149767	/nfs/dbraw/zinc/14/97/67/166149767.db2.gz	QTZVDFGXRKEEIC-SSDOTTSWSA-N	0	0	183.207	0.242	10	30		ACEERN
C=C1C[C@@H]([C@@H](C)O)OC1=O	28475507	166149777	/nfs/dbraw/zinc/14/97/77/166149777.db2.gz	JUVNQTDWHAEKSW-RITPCOANSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1COC2(OCCCO2)OC1	5157422	166149791	/nfs/dbraw/zinc/14/97/91/166149791.db2.gz	OGWFRFMHFVZWTI-UHFFFAOYSA-N	0	0	172.180	0.638	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(=O)[C@H]2C1	146398135	166149799	/nfs/dbraw/zinc/14/97/99/166149799.db2.gz	YERGSHKKSFGEBY-WDSKDSINSA-N	0	0	151.165	0.225	10	30		ACEERN
C=C1C[C@H](C)CNC1=O	39095775	166149803	/nfs/dbraw/zinc/14/98/03/166149803.db2.gz	FXXAMTSVUDYLTB-YFKPBYRVSA-N	0	0	125.171	0.699	10	30		ACEERN
C=C1CO[C@@]2(CO)C(CO)=CC[C@H]12	49784593	166149820	/nfs/dbraw/zinc/14/98/20/166149820.db2.gz	IBWYIXZIEIPGJL-ZJUUUORDSA-N	0	0	182.219	0.243	10	30		ACEERN
C=C1COC2(OC1)OCC(=C)CO2	34080218	166149828	/nfs/dbraw/zinc/14/98/28/166149828.db2.gz	BPQKTIYOHKFFAF-UHFFFAOYSA-N	0	0	184.191	0.804	10	30		ACEERN
C=C1C[C@@](N)(C(=O)OC)C=C1C	39058617	166149836	/nfs/dbraw/zinc/14/98/36/166149836.db2.gz	AWUXYOZGDREMHI-VIFPVBQESA-N	0	0	167.208	0.763	10	30		ACEERN
C=C1C[C@H](C(=O)OC)[C@H](C=O)C1	75555997	166149851	/nfs/dbraw/zinc/14/98/51/166149851.db2.gz	KIVBHKYFAJVHKI-YUMQZZPRSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C1C[C@H]1CC(N)=O	26638557	166149872	/nfs/dbraw/zinc/14/98/72/166149872.db2.gz	PBMRQWSDPALSGJ-YFKPBYRVSA-N	0	0	111.144	0.438	10	30		ACEERN
C=C1C[C@H](C(=O)OC)OC1=O	39066585	166149885	/nfs/dbraw/zinc/14/98/85/166149885.db2.gz	BUCSLIPAHYDPNT-RXMQYKEDSA-N	0	0	156.137	0.031	10	30		ACEERN
C=C1COC(=O)[C@]1(C)C(C)=O	39070035	166149902	/nfs/dbraw/zinc/14/99/02/166149902.db2.gz	YIKFPIRLKVGLQC-QMMMGPOBSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C1C[C@H]1C[C@@H]([NH3+])C(=O)[O-]	3876011	166149907	/nfs/dbraw/zinc/14/99/07/166149907.db2.gz	OOJZCXFXPZGUBJ-NTSWFWBYSA-N	0	0	141.170	0.365	10	30	endogenous,in-man	ACEERN
C=C1C[C@@H](C(=O)[O-])[C@@H]([NH3+])[C@H]1C	27443479	166149913	/nfs/dbraw/zinc/14/99/13/166149913.db2.gz	NVQVUWDXCUUHGQ-XVMARJQXSA-N	0	0	155.197	0.611	10	30		ACEERN
C=C1C[C@@H]([C@H](C)O)OC1=O	28475510	166149916	/nfs/dbraw/zinc/14/99/16/166149916.db2.gz	JUVNQTDWHAEKSW-WDSKDSINSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1CO[C@@H]2OCC[C@H]12	22060180	166149939	/nfs/dbraw/zinc/14/99/39/166149939.db2.gz	ITEHUTGZBAGJOG-RQJHMYQMSA-N	0	0	126.155	0.935	10	30	in-vitro	ACEERN
C=C1Cc2c1cc[nH]c2=O	72231175	166150021	/nfs/dbraw/zinc/15/00/21/166150021.db2.gz	BKCFXCLVYKNLIJ-UHFFFAOYSA-N	0	0	133.150	0.944	10	30		ACEERN
C=C1C[C@@H](C)CNC1=O	39095773	166150023	/nfs/dbraw/zinc/15/00/23/166150023.db2.gz	FXXAMTSVUDYLTB-RXMQYKEDSA-N	0	0	125.171	0.699	10	30		ACEERN
C=C1[C@@H](C)[C@@H]1C(=O)OC	39117716	166150317	/nfs/dbraw/zinc/15/03/17/166150317.db2.gz	KVCRIONPDDXKFX-PHDIDXHHSA-N	0	0	126.155	0.982	10	30		ACEERN
C=C1[C@@H](C)NC(=O)[C@@H]1C	39095452	166150454	/nfs/dbraw/zinc/15/04/54/166150454.db2.gz	OBUPILYNJDHJEU-PHDIDXHHSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C1[C@H]2C[C@H](O)[C@@]3(C)O[C@@H]1OC(=O)[C@@H]23	49088134	166150490	/nfs/dbraw/zinc/15/04/90/166150490.db2.gz	BGWXCNUGXLABMC-GKVHRYEBSA-N	0	0	196.202	0.211	10	30		ACEERN
C=C1[C@@H](C(=O)OC)[C@H]1C(=O)OC	6002380	166150514	/nfs/dbraw/zinc/15/05/14/166150514.db2.gz	BBYRCAPYYSBUQL-OLQVQODUSA-N	0	0	170.164	0.135	10	30		ACEERN
C=C1[C@H](O)CC(=O)O[C@@H]1C(C)C	39104409	166150540	/nfs/dbraw/zinc/15/05/40/166150540.db2.gz	YHQDGJFJHKJTCA-VXNVDRBHSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C1[C@H](C)NC(=O)[C@H]1C	196654348	166150817	/nfs/dbraw/zinc/15/08/17/166150817.db2.gz	OBUPILYNJDHJEU-WDSKDSINSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C1NC(=O)[C@@H](C)[C@@H]1C	39094799	166150873	/nfs/dbraw/zinc/15/08/73/166150873.db2.gz	DNODZCHVPPRHKF-WHFBIAKZSA-N	0	0	125.171	0.902	10	30		ACEERN
C=C1N(C)C(=O)[C@]1(C)C(C)=O	39069948	166150944	/nfs/dbraw/zinc/15/09/44/166150944.db2.gz	FNIWCJHIEQNMJQ-QMMMGPOBSA-N	0	0	153.181	0.567	10	30		ACEERN
C=C1[C@@H]([C@H](N)C#N)C1(F)F	36437626	166150986	/nfs/dbraw/zinc/15/09/86/166150986.db2.gz	KVGJLVUNMNMPCH-UHNVWZDZSA-N	0	0	144.124	0.659	10	30		ACEERN
C=C1NC(=O)[C@H](C)[C@H]1C	39094800	166150994	/nfs/dbraw/zinc/15/09/94/166150994.db2.gz	DNODZCHVPPRHKF-RFZPGFLSSA-N	0	0	125.171	0.902	10	30		ACEERN
C=C1NC(=O)[C@H](C)C1=C	39094675	166151026	/nfs/dbraw/zinc/15/10/26/166151026.db2.gz	AYUHTGNZRVSMOD-RXMQYKEDSA-N	0	0	123.155	0.822	10	30		ACEERN
C=C1OC=CC1=O	5157387	166151048	/nfs/dbraw/zinc/15/10/48/166151048.db2.gz	HBIXGYDTZXOPJF-UHFFFAOYSA-N	0	0	96.085	0.613	10	30		ACEERN
C=C1[C@@H](C)C[C@@H](C(=O)[O-])[N@@H+]1C	100284639	166151191	/nfs/dbraw/zinc/15/11/91/166151191.db2.gz	VAPBHTINAVEUMG-FSPLSTOPSA-N	0	0	155.197	0.925	10	30		ACEERN
C=C1OC(=O)N(C)[C@H]1C	39077540	166151325	/nfs/dbraw/zinc/15/13/25/166151325.db2.gz	ZQRJSBWZQUNCPU-BYPYZUCNSA-N	0	0	127.143	0.971	10	30		ACEERN
C=C1[C@H](C)NC(=O)[C@@H]1C	39095454	166151383	/nfs/dbraw/zinc/15/13/83/166151383.db2.gz	OBUPILYNJDHJEU-RITPCOANSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C1OC(=O)N(C)[C@@H]1C	39077539	166151393	/nfs/dbraw/zinc/15/13/93/166151393.db2.gz	ZQRJSBWZQUNCPU-SCSAIBSYSA-N	0	0	127.143	0.971	10	30		ACEERN
C=C1OC(=O)C(O)=C1C(C)=O	100220408	166151405	/nfs/dbraw/zinc/15/14/05/166151405.db2.gz	HXRKDZOHXIGQCS-UHFFFAOYSA-N	0	0	154.121	0.458	10	30		ACEERN
C=C1[C@H]2C[C@H](O)[C@@]3(C)O[C@@H]1O[C@@H](O)[C@@H]23	49088264	166151410	/nfs/dbraw/zinc/15/14/10/166151410.db2.gz	HFDYHSZMLSPEAI-PIAOCPBHSA-N	0	0	198.218	0.003	10	30		ACEERN
C=C1[C@H]2OC[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2	49111941	166151436	/nfs/dbraw/zinc/15/14/36/166151436.db2.gz	ULRBKGCIGBUVLG-MBGOZMDMSA-N	0	0	182.219	0.685	10	30		ACEERN
C=C1NC(=O)[C@H](C)[C@@H]1C	39094801	166151448	/nfs/dbraw/zinc/15/14/48/166151448.db2.gz	DNODZCHVPPRHKF-CRCLSJGQSA-N	0	0	125.171	0.902	10	30		ACEERN
C=C1N(C)C(=O)[C@@]1(C)C(C)=O	39069949	166151462	/nfs/dbraw/zinc/15/14/62/166151462.db2.gz	FNIWCJHIEQNMJQ-MRVPVSSYSA-N	0	0	153.181	0.567	10	30		ACEERN
C=C1[C@H](C)C(=O)N[C@@H]1C	196654356	166151489	/nfs/dbraw/zinc/15/14/89/166151489.db2.gz	OBUPILYNJDHJEU-NTSWFWBYSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C1[C@H](C)C[C@@H](C(=O)[O-])[N@@H+]1C	100284637	166151498	/nfs/dbraw/zinc/15/14/98/166151498.db2.gz	VAPBHTINAVEUMG-VDTYLAMSSA-N	0	0	155.197	0.925	10	30		ACEERN
C=C1[C@H](O)CC(=O)O[C@@H]1C	90647508	166151533	/nfs/dbraw/zinc/15/15/33/166151533.db2.gz	STQDOOOYQBXMNA-PHDIDXHHSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C1NC(=O)[C@@H](C)C1=C	39094677	166151624	/nfs/dbraw/zinc/15/16/24/166151624.db2.gz	AYUHTGNZRVSMOD-YFKPBYRVSA-N	0	0	123.155	0.822	10	30		ACEERN
C=C1OC(=N)C(N)=C1C(C)=O	32191408	166151745	/nfs/dbraw/zinc/15/17/45/166151745.db2.gz	ZSCXNTFNLRWIHB-UHFFFAOYSA-N	0	0	152.153	0.309	10	30		ACEERN
C=C1NC(=O)[C@@H](C)[C@H]1C	39094798	166151863	/nfs/dbraw/zinc/15/18/63/166151863.db2.gz	DNODZCHVPPRHKF-UHNVWZDZSA-N	0	0	125.171	0.902	10	30		ACEERN
C=C1NC=CC1=O	104625494	166151904	/nfs/dbraw/zinc/15/19/04/166151904.db2.gz	YJZLFRFUAHLYBR-UHFFFAOYSA-N	0	0	95.101	0.186	10	30		ACEERN
C=CC(=O)NC(C)(C)C#N	75526056	166153238	/nfs/dbraw/zinc/15/32/38/166153238.db2.gz	SUTYSDDRZFNDIQ-UHFFFAOYSA-N	0	0	138.170	0.591	10	30		ACEERN
C=CC(=O)NC1(C#N)CCC1	36334972	166153435	/nfs/dbraw/zinc/15/34/35/166153435.db2.gz	IDFWSBRWDJHSIQ-UHFFFAOYSA-N	0	0	150.181	0.735	10	30		ACEERN
C=CC(=O)NCCC#N	36458516	166154628	/nfs/dbraw/zinc/15/46/28/166154628.db2.gz	FTJXXXSSRCHQKC-UHFFFAOYSA-N	0	0	124.143	0.202	10	30		ACEERN
C=CC(=O)NCC(=C)C	34589393	166155229	/nfs/dbraw/zinc/15/52/29/166155229.db2.gz	AUROAWBLRUIMJD-UHFFFAOYSA-N	0	0	125.171	0.865	10	30		ACEERN
C=CC(=O)N[C@@H](C)C#N	34156455	166156439	/nfs/dbraw/zinc/15/64/39/166156439.db2.gz	AJVCFQNKOLPRRD-YFKPBYRVSA-N	0	0	124.143	0.201	10	30		ACEERN
C=CC(=O)N[C@H](C)C#N	34156456	166156954	/nfs/dbraw/zinc/15/69/54/166156954.db2.gz	AJVCFQNKOLPRRD-RXMQYKEDSA-N	0	0	124.143	0.201	10	30		ACEERN
C=CC(=O)[C@H]1OCCS1	66338695	166158636	/nfs/dbraw/zinc/15/86/36/166158636.db2.gz	CHARRZFXVZAAHH-LURJTMIESA-N	0	0	144.195	0.831	10	30		ACEERN
C=CC(=O)[C@@H]1CCC(=O)O1	204897435	166159186	/nfs/dbraw/zinc/15/91/86/166159186.db2.gz	YCYSZSOJQOOJRH-LURJTMIESA-N	0	0	140.138	0.447	10	30		ACEERN
C=CC(=O)[C@@H]1OCCS1	66338692	166159739	/nfs/dbraw/zinc/15/97/39/166159739.db2.gz	CHARRZFXVZAAHH-ZCFIWIBFSA-N	0	0	144.195	0.831	10	30		ACEERN
C=CC(=O)[C@H]1COC(C)(C)O1	135873467	166160017	/nfs/dbraw/zinc/16/00/17/166160017.db2.gz	KJZXYHHSVOLPQZ-SSDOTTSWSA-N	0	0	156.181	0.893	10	30		ACEERN
C=CC(=O)ON1CCCC1=O	39089300	166160081	/nfs/dbraw/zinc/16/00/81/166160081.db2.gz	YHAXKEFFEXGTAE-UHFFFAOYSA-N	0	0	155.153	0.253	10	30		ACEERN
C=CC1OCC(CC)(CO)CO1	34527719	166160840	/nfs/dbraw/zinc/16/08/40/166160840.db2.gz	PIZPBHHTPIXFLW-UHFFFAOYSA-N	0	0	172.224	0.934	10	30		ACEERN
C=CC1(C)OCCO1	1639928	166160923	/nfs/dbraw/zinc/16/09/23/166160923.db2.gz	ZMIARSDHSWUVIA-UHFFFAOYSA-N	0	0	114.144	0.935	10	30		ACEERN
C=CC(F)(F)CO	75758241	166160939	/nfs/dbraw/zinc/16/09/39/166160939.db2.gz	FRIPDNZTJSUONV-UHFFFAOYSA-N	0	0	108.087	0.800	10	30		ACEERN
C=CCC(N)=CC(=O)OC	38282032	166160976	/nfs/dbraw/zinc/16/09/76/166160976.db2.gz	AXJCNEJGIKWIFC-WAYWQWQTSA-N	0	0	141.170	0.578	10	30		ACEERN
C=CC(C)(C)[C@@H](N)C(=O)OC	79022246	166161324	/nfs/dbraw/zinc/16/13/24/166161324.db2.gz	XSCYPVMDZRZRPA-LURJTMIESA-N	0	0	157.213	0.699	10	30		ACEERN
C=CC1CC2(C1)NC(=O)NC2=O	201298457	166161788	/nfs/dbraw/zinc/16/17/88/166161788.db2.gz	XQSYZOQXIBUFKU-UHFFFAOYSA-N	0	0	166.180	0.161	10	30		ACEERN
C=CC(C)(C)[C@H](N)C(=O)OC	142052378	166161897	/nfs/dbraw/zinc/16/18/97/166161897.db2.gz	XSCYPVMDZRZRPA-ZCFIWIBFSA-N	0	0	157.213	0.699	10	30		ACEERN
C=CC1=N[C@@H](CO)[C@H](C=C)O1	28383014	166162138	/nfs/dbraw/zinc/16/21/38/166162138.db2.gz	IZFSBROZVUFQDL-BQBZGAKWSA-N	0	0	153.181	0.517	10	30		ACEERN
C=CC(C)(C)C(N)=O	1594559	166162262	/nfs/dbraw/zinc/16/22/62/166162262.db2.gz	KDAWWBHNSCBKSW-UHFFFAOYSA-N	0	0	113.160	0.684	10	30		ACEERN
C=CC1OCCCO1	1590522	166162392	/nfs/dbraw/zinc/16/23/92/166162392.db2.gz	MBUIVAAHRBEDCW-UHFFFAOYSA-N	0	0	114.144	0.935	10	30		ACEERN
C=CC/N=C1/OCC(=O)N1CC	100232997	166162838	/nfs/dbraw/zinc/16/28/38/166162838.db2.gz	WJDYARWBRSPQKJ-CMDGGOBGSA-N	0	0	168.196	0.407	10	30		ACEERN
C=CCC([NH3+])(CC=C)C(=O)[O-]	39057785	166163178	/nfs/dbraw/zinc/16/31/78/166163178.db2.gz	VRYCIOSKXNZGLD-UHFFFAOYSA-N	0	0	155.197	0.921	10	30		ACEERN
C=CCC(F)(F)C(N)=O	34435761	166163344	/nfs/dbraw/zinc/16/33/44/166163344.db2.gz	GUTUDWSTXIFHCA-UHFFFAOYSA-N	0	0	135.113	0.683	10	30		ACEERN
C=CCC(=O)[C@H]1O[C@H]1C	45820550	166163486	/nfs/dbraw/zinc/16/34/86/166163486.db2.gz	ALFBWJZXBZOSBO-FSPLSTOPSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCC(=O)[C@@H]1O[C@H]1C	39128813	166163625	/nfs/dbraw/zinc/16/36/25/166163625.db2.gz	ALFBWJZXBZOSBO-CAHLUQPWSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCC(=O)COC	49672165	166163713	/nfs/dbraw/zinc/16/37/13/166163713.db2.gz	ZGZWTLAFRYTQNI-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C=CCC(=O)NCCC(=O)OCC	54401257	166163751	/nfs/dbraw/zinc/16/37/51/166163751.db2.gz	ZLFVZIDKGLYOMC-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
C=CCC(=O)[C@H]1O[C@@H]1C	39128814	166163979	/nfs/dbraw/zinc/16/39/79/166163979.db2.gz	ALFBWJZXBZOSBO-VDTYLAMSSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCC(=O)N1CCOCC1	34582598	166164138	/nfs/dbraw/zinc/16/41/38/166164138.db2.gz	JOSOWUCOGGCEGQ-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
CC=CC(O)=C1CCOC1=O	217423006	166164231	/nfs/dbraw/zinc/16/42/31/166164231.db2.gz	MMIXEXDUSUGDGB-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
C=CCC(=O)[C@@H]1O[C@@H]1C	39128812	166164310	/nfs/dbraw/zinc/16/43/10/166164310.db2.gz	ALFBWJZXBZOSBO-IYSWYEEDSA-N	0	0	126.155	0.919	10	30		ACEERN
C=CCC(O)(CO)CC=C	39425175	166164548	/nfs/dbraw/zinc/16/45/48/166164548.db2.gz	UDWAGCGDBIVYAJ-UHFFFAOYSA-N	0	0	142.198	0.862	10	30		ACEERN
C=CCC(=O)NC(C)(C)CO	17674868	166164745	/nfs/dbraw/zinc/16/47/45/166164745.db2.gz	XWHSQYPFPONOHF-UHFFFAOYSA-N	0	0	157.213	0.450	10	30		ACEERN
CC=CC(O)=C1CCOC1=O	39059549	166165108	/nfs/dbraw/zinc/16/51/08/166165108.db2.gz	MMIXEXDUSUGDGB-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
C=CCC(=O)NCC(=O)OCC	54401161	166165118	/nfs/dbraw/zinc/16/51/18/166165118.db2.gz	LAUMUZKNISUJBE-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C=CCC(F)(F)C(=O)CO	39125708	166165127	/nfs/dbraw/zinc/16/51/27/166165127.db2.gz	LVXBCJOKUDIKMX-UHFFFAOYSA-N	0	0	150.124	0.759	10	30		ACEERN
C=CCCOC(=O)[C@H](C)N	39072793	166166113	/nfs/dbraw/zinc/16/61/13/166166113.db2.gz	KWVQWRBATWAAJL-LURJTMIESA-N	0	0	143.186	0.453	10	30		ACEERN
C=CCCCc1nc(O)c[nH]c1=O	45814494	166166805	/nfs/dbraw/zinc/16/68/05/166166805.db2.gz	PXQMFLQDFNWVTC-UHFFFAOYSA-N	0	0	180.207	0.984	10	30		ACEERN
C=CCCNC(=O)OC	34179245	166166883	/nfs/dbraw/zinc/16/68/83/166166883.db2.gz	VGHFFFSMNUDFSZ-UHFFFAOYSA-N	0	0	129.159	0.919	10	30		ACEERN
C=CCCN1C(=O)C=CC1=O	135363657	166166971	/nfs/dbraw/zinc/16/69/71/166166971.db2.gz	XUPAZEKCGPMHSZ-UHFFFAOYSA-N	0	0	151.165	0.488	10	30		ACEERN
C=CCCNC#N	2580738	166166985	/nfs/dbraw/zinc/16/69/85/166166985.db2.gz	LLYCYDFMPWHYKS-UHFFFAOYSA-N	0	0	96.133	0.633	10	30		ACEERN
C=CCCOS(C)(=O)=O	39218529	166167080	/nfs/dbraw/zinc/16/70/80/166167080.db2.gz	GOCDQBNHYFYQAW-UHFFFAOYSA-N	0	0	150.199	0.539	10	30		ACEERN
C=CCCCc1nc(N)nc(N)n1	5193378	166167887	/nfs/dbraw/zinc/16/78/87/166167887.db2.gz	DNROWNDXCCMFHU-UHFFFAOYSA-N	0	0	179.227	0.545	10	30		ACEERN
C=CCCCn1cc(C)c(=O)[nH]c1=O	79584746	166167907	/nfs/dbraw/zinc/16/79/07/166167907.db2.gz	PEUQPTXAQPBBDL-UHFFFAOYSA-N	0	0	194.234	0.811	10	30		ACEERN
C=CCCOc1ccc(CO)nn1	40882622	166167998	/nfs/dbraw/zinc/16/79/98/166167998.db2.gz	UBXQQFFCBKRYBH-UHFFFAOYSA-N	0	0	180.207	0.924	10	30		ACEERN
C=CCCNOC	82829271	166168306	/nfs/dbraw/zinc/16/83/06/166168306.db2.gz	PHRYVELWHOWVHJ-UHFFFAOYSA-N	0	0	101.149	0.714	10	30		ACEERN
C=CCCN(C=O)C=O	39077607	166168519	/nfs/dbraw/zinc/16/85/19/166168519.db2.gz	YUJVYIVMWUXZCT-UHFFFAOYSA-N	0	0	127.143	0.177	10	30		ACEERN
C=CCCOCCC(N)=O	43639332	166168527	/nfs/dbraw/zinc/16/85/27/166168527.db2.gz	BVTKZPURAXSUMR-UHFFFAOYSA-N	0	0	143.186	0.455	10	30		ACEERN
C=CCCNC(N)=O	2580737	166168614	/nfs/dbraw/zinc/16/86/14/166168614.db2.gz	RKKNNNKQFHNATN-UHFFFAOYSA-N	0	0	114.148	0.231	10	30		ACEERN
C=CCCOCC=O	50160971	166168623	/nfs/dbraw/zinc/16/86/23/166168623.db2.gz	ZEKYRMQWNPZPGM-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C=CCC[C@H](O)CO	16123974	166169050	/nfs/dbraw/zinc/16/90/50/166169050.db2.gz	WGTGQGJDNAGBCC-LURJTMIESA-N	0	0	116.160	0.306	10	30	in-vitro	ACEERN
C=CCC[C@H](NC(C)=O)C(=O)OC	13352498	166169463	/nfs/dbraw/zinc/16/94/63/166169463.db2.gz	ZBABYCNJHCYTQG-QMMMGPOBSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCCc1cc(=O)[nH]c(N)n1	118826966	166169686	/nfs/dbraw/zinc/16/96/86/166169686.db2.gz	KOMJJSHAGGNBCM-UHFFFAOYSA-N	0	0	165.196	0.471	10	30		ACEERN
C=CCC[C@H]1CNC1=O	40848063	166169835	/nfs/dbraw/zinc/16/98/35/166169835.db2.gz	OHBZOYHMSHXQAF-LURJTMIESA-N	0	0	125.171	0.699	10	30		ACEERN
C=CCCc1nnc(CN)o1	83339573	166169926	/nfs/dbraw/zinc/16/99/26/166169926.db2.gz	GBAJIMKHZPTOBQ-UHFFFAOYSA-N	0	0	153.185	0.647	10	30		ACEERN
C=CCC[C@@H](N)C#N	13352495	166170036	/nfs/dbraw/zinc/17/00/36/166170036.db2.gz	LRDOYZDPLSMYBV-ZCFIWIBFSA-N	0	0	110.160	0.803	10	30		ACEERN
C=CCC[C@@H](NC(C)=O)C(=O)OC	13352502	166170162	/nfs/dbraw/zinc/17/01/62/166170162.db2.gz	ZBABYCNJHCYTQG-MRVPVSSYSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCC[C@@H](O)COC	51697034	166170807	/nfs/dbraw/zinc/17/08/07/166170807.db2.gz	WZEGCVFTCLQLCX-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CCC[C@@H](O)CO	16052043	166170844	/nfs/dbraw/zinc/17/08/44/166170844.db2.gz	WGTGQGJDNAGBCC-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
C=CCC[C@H](O)COC	51697036	166170857	/nfs/dbraw/zinc/17/08/57/166170857.db2.gz	WZEGCVFTCLQLCX-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CCCc1nc(N)nc(N)n1	5193414	166170978	/nfs/dbraw/zinc/17/09/78/166170978.db2.gz	NUIMPSFZBALNHW-UHFFFAOYSA-N	0	0	165.200	0.155	10	30		ACEERN
C=CCC[C@@H]1CNC1=O	40848062	166171055	/nfs/dbraw/zinc/17/10/55/166171055.db2.gz	OHBZOYHMSHXQAF-ZCFIWIBFSA-N	0	0	125.171	0.699	10	30		ACEERN
C=CCC[C@H](N)C#N	13352492	166171060	/nfs/dbraw/zinc/17/10/60/166171060.db2.gz	LRDOYZDPLSMYBV-LURJTMIESA-N	0	0	110.160	0.803	10	30		ACEERN
C=CCN(C(N)=O)C1CC1	23814643	166171305	/nfs/dbraw/zinc/17/13/05/166171305.db2.gz	CTSZVDJJNJCVIS-UHFFFAOYSA-N	0	0	140.186	0.716	10	30		ACEERN
C=CCN(C)C(=O)NC	39420032	166171322	/nfs/dbraw/zinc/17/13/22/166171322.db2.gz	QZWADTYYWACRBF-UHFFFAOYSA-N	0	0	128.175	0.444	10	30		ACEERN
C=CCCc1noc(CN)n1	73640775	166171440	/nfs/dbraw/zinc/17/14/40/166171440.db2.gz	BLPLIVWQVPBLJZ-UHFFFAOYSA-N	0	0	153.185	0.647	10	30		ACEERN
C=CCN(C)CC(C)=O	39068253	166171633	/nfs/dbraw/zinc/17/16/33/166171633.db2.gz	VLIALFTWPPDGJX-UHFFFAOYSA-N	0	0	127.187	0.693	10	30		ACEERN
C=CCN(C(C)=O)[C@H](C)C(=O)OC	34562421	166171673	/nfs/dbraw/zinc/17/16/73/166171673.db2.gz	RMQSXHNFJORNGH-SSDOTTSWSA-N	0	0	185.223	0.582	10	30		ACEERN
C=CCN(CC(OC)OC)C(C)=O	39128712	166171711	/nfs/dbraw/zinc/17/17/11/166171711.db2.gz	HOPUDKXPBNYPTM-UHFFFAOYSA-N	0	0	187.239	0.640	10	30		ACEERN
C=CCN(CC=C)C(N)=S	39124516	166171738	/nfs/dbraw/zinc/17/17/38/166171738.db2.gz	OQOJZERHCKMEFE-UHFFFAOYSA-N	0	0	156.254	0.904	10	30		ACEERN
C=CCN(C)C(=O)CC#N	77260197	166171802	/nfs/dbraw/zinc/17/18/02/166171802.db2.gz	OUPSZEKQFYQDSM-UHFFFAOYSA-N	0	0	138.170	0.544	10	30		ACEERN
C=CCN(C)C(=O)/C(C)=N\O	38251042	166171851	/nfs/dbraw/zinc/17/18/51/166171851.db2.gz	IHQSPXCZRWIPTN-VURMDHGXSA-N	0	0	156.185	0.481	10	30		ACEERN
C=CCN(CC(C)=O)C(C)=O	34453787	166171998	/nfs/dbraw/zinc/17/19/98/166171998.db2.gz	VEWMSNMBEDKGKX-UHFFFAOYSA-N	0	0	155.197	0.610	10	30		ACEERN
C=CCN(C=O)CC	32184366	166172008	/nfs/dbraw/zinc/17/20/08/166172008.db2.gz	MXSUPXUFGHLNEU-UHFFFAOYSA-N	0	0	113.160	0.651	10	30		ACEERN
C=CCCn1cnnc1	39073637	166172689	/nfs/dbraw/zinc/17/26/89/166172689.db2.gz	IDOIOCXBPPLNIV-UHFFFAOYSA-N	0	0	123.159	0.854	10	30		ACEERN
C=CCN(C)C(=O)C=C	39203349	166172724	/nfs/dbraw/zinc/17/27/24/166172724.db2.gz	UJAQSOLCHWGUEI-UHFFFAOYSA-N	0	0	125.171	0.817	10	30		ACEERN
C=CCCn1cnc2c(N)ncnc21	34155579	166173031	/nfs/dbraw/zinc/17/30/31/166173031.db2.gz	LMZZJSTVOIDJFV-UHFFFAOYSA-N	0	0	189.222	0.985	10	30	in-vivo	ACEERN
C=CCCn1cnc(C#N)n1	70595680	166173135	/nfs/dbraw/zinc/17/31/35/166173135.db2.gz	BYYFGXRFIOCWEE-UHFFFAOYSA-N	0	0	148.169	0.726	10	30		ACEERN
C=CCN(CC=C)C(N)=O	19475717	166173196	/nfs/dbraw/zinc/17/31/96/166173196.db2.gz	IBZFWQBTUHEPOW-UHFFFAOYSA-N	0	0	140.186	0.739	10	30		ACEERN
C=CCN(CC(C)=O)N=O	5159681	166173262	/nfs/dbraw/zinc/17/32/62/166173262.db2.gz	MATYBIXNDNXYMI-UHFFFAOYSA-N	0	0	142.158	0.745	10	30		ACEERN
C=CCN(C)C(=O)/C(C)=N/O	100231783	166173335	/nfs/dbraw/zinc/17/33/35/166173335.db2.gz	IHQSPXCZRWIPTN-SOFGYWHQSA-N	0	0	156.185	0.481	10	30		ACEERN
C=CCN(C)C(=O)C(C)=O	34566693	166173378	/nfs/dbraw/zinc/17/33/78/166173378.db2.gz	IEGYPXRERBGFII-UHFFFAOYSA-N	0	0	141.170	0.220	10	30		ACEERN
C=CCN(CC=C)C(=O)C(=O)OCC	5592083	166173983	/nfs/dbraw/zinc/17/39/83/166173983.db2.gz	ZDJOYLZBTPINCT-UHFFFAOYSA-N	0	0	197.234	0.750	10	30		ACEERN
C=CCN(C#N)CC#N	39073503	166174136	/nfs/dbraw/zinc/17/41/36/166174136.db2.gz	KJNXNZIZDOKGED-UHFFFAOYSA-N	0	0	121.143	0.479	10	30		ACEERN
C=CCCn1cncn1	38301383	166174155	/nfs/dbraw/zinc/17/41/55/166174155.db2.gz	FYYFEABTPHOJFZ-UHFFFAOYSA-N	0	0	123.159	0.854	10	30		ACEERN
C=CCN(C)C(=O)N[C@H]1CCCOC1	334182277	166174322	/nfs/dbraw/zinc/17/43/22/166174322.db2.gz	FGWWUQBOUOIWAQ-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCN(C(C)=O)[C@@H](C)C(=O)OC	34562420	166174423	/nfs/dbraw/zinc/17/44/23/166174423.db2.gz	RMQSXHNFJORNGH-ZETCQYMHSA-N	0	0	185.223	0.582	10	30		ACEERN
C=CCN(C)CC#N	45050102	166174445	/nfs/dbraw/zinc/17/44/45/166174445.db2.gz	LSKRHZVCYHWXAD-UHFFFAOYSA-N	0	0	110.160	0.628	10	30		ACEERN
C=CCCn1cc(C)c(=O)[nH]c1=O	1748108	166174508	/nfs/dbraw/zinc/17/45/08/166174508.db2.gz	MSJWDVBVKLQCMG-UHFFFAOYSA-N	0	0	180.207	0.421	10	30		ACEERN
C=CCN1C(=O)[C@H](CC)NC1=S	178373	166174828	/nfs/dbraw/zinc/17/48/28/166174828.db2.gz	QEQUFTUEZWUEAO-LURJTMIESA-N	0	0	184.264	0.668	10	30		ACEERN
C=CCN1C(=O)C(C)(C)NC1=S	33650228	166174916	/nfs/dbraw/zinc/17/49/16/166174916.db2.gz	SHWHBFYMRFDNDU-UHFFFAOYSA-N	0	0	184.264	0.668	10	30		ACEERN
C=CCN1C=C(C(C)=O)C(=O)CC1	61942773	166174942	/nfs/dbraw/zinc/17/49/42/166174942.db2.gz	CGIIHEPIGVDMBI-UHFFFAOYSA-N	0	0	179.219	0.920	10	30		ACEERN
C=CCN1C=CN(C)C1	100202440	166175140	/nfs/dbraw/zinc/17/51/40/166175140.db2.gz	PBIDWHVVZCGMAR-UHFFFAOYSA-N	0	0	124.187	0.849	10	30		ACEERN
C=CCN1C(=O)C[C@H](C)C1=O	142725738	166175153	/nfs/dbraw/zinc/17/51/53/166175153.db2.gz	BCEGERZFFAPFLC-LURJTMIESA-N	0	0	153.181	0.567	10	30		ACEERN
C=CCN/C=C1\CCOC1=O	38362920	166175221	/nfs/dbraw/zinc/17/52/21/166175221.db2.gz	BAKGUZSVIYOUOD-VOTSOKGWSA-N	0	0	153.181	0.593	10	30		ACEERN
C=CCN1C(=O)[C@H]2C=C[C@@H]1C2	38282092	166175237	/nfs/dbraw/zinc/17/52/37/166175237.db2.gz	XIUKDZIPNCEFJT-JGVFFNPUSA-N	0	0	149.193	0.959	10	30		ACEERN
C=CCN1C(=O)[C@@H](CC)NC1=S	178374	166175482	/nfs/dbraw/zinc/17/54/82/166175482.db2.gz	QEQUFTUEZWUEAO-ZCFIWIBFSA-N	0	0	184.264	0.668	10	30		ACEERN
C=CCN1C(=O)OC[C@H]1C=O	39062712	166175561	/nfs/dbraw/zinc/17/55/61/166175561.db2.gz	XPQWLONHPRDMMW-ZCFIWIBFSA-N	0	0	155.153	0.192	10	30		ACEERN
C=CCN1C(=O)C=C(C)[C@H]1O	34621731	166175700	/nfs/dbraw/zinc/17/57/00/166175700.db2.gz	XNHQIHXLAKYCIJ-MRVPVSSYSA-N	0	0	153.181	0.279	10	30		ACEERN
C=CCN1C(=O)C=C(C)C1=O	36333656	166175821	/nfs/dbraw/zinc/17/58/21/166175821.db2.gz	FGERGCLLTZOZLN-UHFFFAOYSA-N	0	0	151.165	0.488	10	30		ACEERN
C=CCN1C(=O)CC[C@@]1(C)O	39059617	166175979	/nfs/dbraw/zinc/17/59/79/166175979.db2.gz	ZVBPCIKOVXYAMQ-MRVPVSSYSA-N	0	0	155.197	0.503	10	30		ACEERN
C=CCN1C(=O)C=C(C)[C@@H]1O	34621732	166176127	/nfs/dbraw/zinc/17/61/27/166176127.db2.gz	XNHQIHXLAKYCIJ-QMMMGPOBSA-N	0	0	153.181	0.279	10	30		ACEERN
C=CCN(N)CC=C	19168141	166176208	/nfs/dbraw/zinc/17/62/08/166176208.db2.gz	UPVLRUMEBXYJMQ-UHFFFAOYSA-N	0	0	112.176	0.534	10	30		ACEERN
C=CCN/C(C)=C1/CCOC1=O	100197860	166176412	/nfs/dbraw/zinc/17/64/12/166176412.db2.gz	RVOPOHHZGWEWPA-FPLPWBNLSA-N	0	0	167.208	0.983	10	30		ACEERN
C=CCN1CC(=O)N(CC)C1	307682328	166176584	/nfs/dbraw/zinc/17/65/84/166176584.db2.gz	FDGRALRHEGFOMA-UHFFFAOYSA-N	0	0	154.213	0.294	10	30		ACEERN
C=CCn1c(=O)cc(O)n(C)c1=S	95931544	166176588	/nfs/dbraw/zinc/17/65/88/166176588.db2.gz	ZUNUZTGIGXPICL-UHFFFAOYSA-N	0	0	198.247	0.148	10	30		ACEERN
C=CCN1CCC(=O)C1	36333655	166176777	/nfs/dbraw/zinc/17/67/77/166176777.db2.gz	HJCGFGASUJRMQS-UHFFFAOYSA-N	0	0	125.171	0.447	10	30		ACEERN
C=CCN1C(=O)CCC1=O	3639359	166176786	/nfs/dbraw/zinc/17/67/86/166176786.db2.gz	AXEUBXNTRJZUKG-UHFFFAOYSA-N	0	0	139.154	0.321	10	30		ACEERN
C=CCN1CCC[N@@H+](CC(=O)[O-])CC1	61146362	166176816	/nfs/dbraw/zinc/17/68/16/166176816.db2.gz	KGBWZUCRBQXGCS-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
C=CCN(CC=O)C(=O)OC	149249382	166176832	/nfs/dbraw/zinc/17/68/32/166176832.db2.gz	UYFSMFAQOVYZRJ-UHFFFAOYSA-N	0	0	157.169	0.440	10	30		ACEERN
C=CCN1C(=O)[C@@H](C(C)C)NC1=S	33641708	166176870	/nfs/dbraw/zinc/17/68/70/166176870.db2.gz	UAXNBTRDSZOPPX-SSDOTTSWSA-N	0	0	198.291	0.914	10	30		ACEERN
C=CCNC=CC(C)=O	39068109	166176956	/nfs/dbraw/zinc/17/69/56/166176956.db2.gz	BCMOGBNQHSNUSS-GQCTYLIASA-N	0	0	125.171	0.865	10	30		ACEERN
C=CCNC=CC(C)=O	100217373	166177116	/nfs/dbraw/zinc/17/71/16/166177116.db2.gz	BCMOGBNQHSNUSS-XQRVVYSFSA-N	0	0	125.171	0.865	10	30		ACEERN
C=CC[N@@H+](CCO)C[C@@H](C)C(=O)[O-]	71740225	166177126	/nfs/dbraw/zinc/17/71/26/166177126.db2.gz	YTUAAKDXDRNNES-MRVPVSSYSA-N	0	0	187.239	0.187	10	30		ACEERN
C=CCN1C(=O)CC[C@]1(C)O	39059616	166177186	/nfs/dbraw/zinc/17/71/86/166177186.db2.gz	ZVBPCIKOVXYAMQ-QMMMGPOBSA-N	0	0	155.197	0.503	10	30		ACEERN
C=CCN1CC/C(=N/O)C1=O	45929834	166177214	/nfs/dbraw/zinc/17/72/14/166177214.db2.gz	LYDHXJAXBILDNB-VURMDHGXSA-N	0	0	154.169	0.235	10	30		ACEERN
C=CCN1C(=O)C[C@@H](C)C1=O	142725524	166177290	/nfs/dbraw/zinc/17/72/90/166177290.db2.gz	BCEGERZFFAPFLC-ZCFIWIBFSA-N	0	0	153.181	0.567	10	30		ACEERN
C=CCN1C(=O)[C@H](C(C)C)NC1=S	33641709	166177410	/nfs/dbraw/zinc/17/74/10/166177410.db2.gz	UAXNBTRDSZOPPX-ZETCQYMHSA-N	0	0	198.291	0.914	10	30		ACEERN
C=CCN1CCC=C(c2nn[nH]n2)C1	75439313	166177447	/nfs/dbraw/zinc/17/74/47/166177447.db2.gz	HZXQXCIXEHGCSH-UHFFFAOYSA-N	0	0	191.238	0.475	10	30		ACEERN
C=CCN1C=CC(=O)CC1	13662098	166177490	/nfs/dbraw/zinc/17/74/90/166177490.db2.gz	ABJCXSXUDSVZMU-UHFFFAOYSA-N	0	0	137.182	0.961	10	30		ACEERN
C=CCN1C(=O)COC1=S	33611283	166177528	/nfs/dbraw/zinc/17/75/28/166177528.db2.gz	JXKVDYIOQSBMQG-UHFFFAOYSA-N	0	0	157.194	0.316	10	30		ACEERN
C=CCN1CCCN=C1NC#N	39081980	166177547	/nfs/dbraw/zinc/17/75/47/166177547.db2.gz	WXMZGXYFSWXNLF-UHFFFAOYSA-N	0	0	164.212	0.305	10	30		ACEERN
C=CCN(CCCCO)N=O	5193446	166177991	/nfs/dbraw/zinc/17/79/91/166177991.db2.gz	DGLIVTKBJCECAC-UHFFFAOYSA-N	0	0	158.201	0.928	10	30		ACEERN
C=CC[N@@H+](CCO)C[C@H](C)C(=O)[O-]	71740224	166178017	/nfs/dbraw/zinc/17/80/17/166178017.db2.gz	YTUAAKDXDRNNES-QMMMGPOBSA-N	0	0	187.239	0.187	10	30		ACEERN
C=CCN1C[C@H]2COC[C@@H](C1)O2	307301324	166178483	/nfs/dbraw/zinc/17/84/83/166178483.db2.gz	TZEYENZLDANHRG-DTORHVGOSA-N	0	0	169.224	0.272	10	30		ACEERN
C=CCN1CC[NH+]([C@H](C)C(=O)[O-])CC1	51659302	166178752	/nfs/dbraw/zinc/17/87/52/166178752.db2.gz	SRORLLZBOMWISB-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C=CCN1CCN([C@@H](C)C#N)CC1	49805588	166178914	/nfs/dbraw/zinc/17/89/14/166178914.db2.gz	XAHNQWQATCFFEB-JTQLQIEISA-N	0	0	179.267	0.702	10	30		ACEERN
C=CC[N@H+]1CC[C@H](O)C1	61707812	166178925	/nfs/dbraw/zinc/17/89/25/166178925.db2.gz	QEMRXWOQEHEUNZ-ZETCQYMHSA-N	0	0	127.187	0.239	10	30		ACEERN
C=CCN1CCN(CC(C)=O)CC1	39114362	166179222	/nfs/dbraw/zinc/17/92/22/166179222.db2.gz	WMTTYRSYGMSZDW-UHFFFAOYSA-N	0	0	182.267	0.379	10	30		ACEERN
C=CCN1CCN(C(N)=S)CC1	55460207	166179253	/nfs/dbraw/zinc/17/92/53/166179253.db2.gz	NUYKXHPDFCEPDX-UHFFFAOYSA-N	0	0	185.296	0.034	10	30		ACEERN
C=CCN1CCNC1=S	5157762	166179367	/nfs/dbraw/zinc/17/93/67/166179367.db2.gz	AXESYVVAZRMSJN-UHFFFAOYSA-N	0	0	142.227	0.363	10	30		ACEERN
C=CCN1C[C@H](C)C(=O)NC1=O	34540341	166179432	/nfs/dbraw/zinc/17/94/32/166179432.db2.gz	HJFWPHPYNDFFSE-LURJTMIESA-N	0	0	168.196	0.360	10	30		ACEERN
C=CCN1CC[NH+](CCC(=O)[O-])CC1	20216267	166179690	/nfs/dbraw/zinc/17/96/90/166179690.db2.gz	RPROIZNSRMNZFP-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
C=CCN1CC[C@H](C(C)=O)C1=O	143025358	166179860	/nfs/dbraw/zinc/17/98/60/166179860.db2.gz	LTGIQBXEAXQLFW-MRVPVSSYSA-N	0	0	167.208	0.610	10	30		ACEERN
C=CCN1NC(=O)CC1(C)C	39133903	166180010	/nfs/dbraw/zinc/18/00/10/166180010.db2.gz	AVVAAVLMDVFMEZ-UHFFFAOYSA-N	0	0	154.213	0.688	10	30		ACEERN
C=CCN1CCN(C(=O)CC)C1	335124891	166180426	/nfs/dbraw/zinc/18/04/26/166180426.db2.gz	QUEKWZYICDRXCT-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C=CCN1CC[NH+]([C@@H](C)C(=O)[O-])CC1	51659300	166180435	/nfs/dbraw/zinc/18/04/35/166180435.db2.gz	SRORLLZBOMWISB-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C=CCN1CCN(CC#N)CC1	49804836	166180471	/nfs/dbraw/zinc/18/04/71/166180471.db2.gz	YKVMQHJBFOSVRH-UHFFFAOYSA-N	0	0	165.240	0.314	10	30		ACEERN
C=CCN1C[C@H]2CC(=O)C=C2C1=O	90750613	166180589	/nfs/dbraw/zinc/18/05/89/166180589.db2.gz	XUPLXHDCVHQSSN-SSDOTTSWSA-N	0	0	177.203	0.530	10	30		ACEERN
C=CCN1CCN([C@H](C)C#N)CC1	49805589	166180687	/nfs/dbraw/zinc/18/06/87/166180687.db2.gz	XAHNQWQATCFFEB-SNVBAGLBSA-N	0	0	179.267	0.702	10	30		ACEERN
C=CCN1CC[C@@H]1C(=O)OC	39057820	166180754	/nfs/dbraw/zinc/18/07/54/166180754.db2.gz	ILMKVRDGJKJHDB-SSDOTTSWSA-N	0	0	155.197	0.420	10	30		ACEERN
C=CCN1C[C@@H](C)C(=O)NC1=O	34540339	166180950	/nfs/dbraw/zinc/18/09/50/166180950.db2.gz	HJFWPHPYNDFFSE-ZCFIWIBFSA-N	0	0	168.196	0.360	10	30		ACEERN
C=CCNC(=O)/C(C)=N/O	34598980	166181058	/nfs/dbraw/zinc/18/10/58/166181058.db2.gz	SWBUHZWMFGEAMJ-VMPITWQZSA-N	0	0	142.158	0.139	10	30		ACEERN
C=CCN1CCN(C(=O)CC#N)CC1	20466514	166181102	/nfs/dbraw/zinc/18/11/02/166181102.db2.gz	SVKUABIMZNLZSF-UHFFFAOYSA-N	0	0	193.250	0.230	10	30		ACEERN
C=CCN1CC[C@@H]1C=O	95923352	166181116	/nfs/dbraw/zinc/18/11/16/166181116.db2.gz	BZBZVPONRBDBLS-SSDOTTSWSA-N	0	0	125.171	0.446	10	30		ACEERN
C=CCN1CC[C@@H](C(C)=O)C1=O	143025133	166181159	/nfs/dbraw/zinc/18/11/59/166181159.db2.gz	LTGIQBXEAXQLFW-QMMMGPOBSA-N	0	0	167.208	0.610	10	30		ACEERN
C=CCN1CCN(C[C@@H]2CO2)CC1	39114382	166181311	/nfs/dbraw/zinc/18/13/11/166181311.db2.gz	KVZXHMCQCFGPGN-SNVBAGLBSA-N	0	0	182.267	0.189	10	30		ACEERN
C=CCN1CCN(C[C@H]2CO2)CC1	39114383	166181415	/nfs/dbraw/zinc/18/14/15/166181415.db2.gz	KVZXHMCQCFGPGN-JTQLQIEISA-N	0	0	182.267	0.189	10	30		ACEERN
C=CCNC(=O)Cn1cccn1	41367177	166181939	/nfs/dbraw/zinc/18/19/39/166181939.db2.gz	GPMYRDWVYZQFOE-UHFFFAOYSA-N	0	0	165.196	0.185	10	30		ACEERN
C=CCNC(=O)C[C@@H](C)C#N	49804569	166182050	/nfs/dbraw/zinc/18/20/50/166182050.db2.gz	SLZLXLMFZCTEMR-SSDOTTSWSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCNC(=O)NC	39420031	166182225	/nfs/dbraw/zinc/18/22/25/166182225.db2.gz	WSSTWMHRNRFQGB-UHFFFAOYSA-N	0	0	114.148	0.101	10	30		ACEERN
C=CCNC(=O)CC=C	26478911	166182414	/nfs/dbraw/zinc/18/24/14/166182414.db2.gz	MTKMUDQENSWUJL-UHFFFAOYSA-N	0	0	125.171	0.865	10	30		ACEERN
C=CCNC(=O)N(C)[C@H]1CCCOC1	335941996	166182512	/nfs/dbraw/zinc/18/25/12/166182512.db2.gz	FBWJBLQIEUXABI-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)C[C@H](C)C#N	49804568	166182645	/nfs/dbraw/zinc/18/26/45/166182645.db2.gz	SLZLXLMFZCTEMR-ZETCQYMHSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCNC(=O)Nc1cn(C)nn1	306182177	166182748	/nfs/dbraw/zinc/18/27/48/166182748.db2.gz	WPUYAKGOIYUJKM-UHFFFAOYSA-N	0	0	181.199	0.123	10	30		ACEERN
C=CCNC(=O)CC(C)=O	19411960	166182966	/nfs/dbraw/zinc/18/29/66/166182966.db2.gz	GSZJKHTZJCSFBQ-UHFFFAOYSA-N	0	0	141.170	0.268	10	30		ACEERN
C=CCNC(=O)[C@@H](C)CC#N	49804564	166183055	/nfs/dbraw/zinc/18/30/55/166183055.db2.gz	ZQOPPTJGZUHMLP-ZETCQYMHSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCNC(=O)CCC#N	49804438	166183099	/nfs/dbraw/zinc/18/30/99/166183099.db2.gz	MTELBAPMKYUWCE-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
C=CCNC(=O)CN(C)[C@H](C)C#N	45144136	166183120	/nfs/dbraw/zinc/18/31/20/166183120.db2.gz	LSSRDLZJEWRKDM-MRVPVSSYSA-N	0	0	181.239	0.132	10	30		ACEERN
C=CCNC(=O)COCC	41393063	166183355	/nfs/dbraw/zinc/18/33/55/166183355.db2.gz	DXSWUQBTEQJZOF-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
C=CCNC(=O)NCC1(O)CCCC1	49522440	166183568	/nfs/dbraw/zinc/18/35/68/166183568.db2.gz	FDHGRXJYHOJJKR-UHFFFAOYSA-N	0	0	198.266	0.777	10	30		ACEERN
C=CCNC(=O)CN(C)[C@@H](C)C#N	45144134	166183587	/nfs/dbraw/zinc/18/35/87/166183587.db2.gz	LSSRDLZJEWRKDM-QMMMGPOBSA-N	0	0	181.239	0.132	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H]1CO	335630145	166183602	/nfs/dbraw/zinc/18/36/02/166183602.db2.gz	DTMCGIMDDVRVBZ-MRVPVSSYSA-N	0	0	184.239	0.339	10	30		ACEERN
C=CCNC(=O)N[C@@H]1C[C@H]1C	306329417	166183626	/nfs/dbraw/zinc/18/36/26/166183626.db2.gz	ZNYVEAPPQYKPNB-RNFRBKRXSA-N	0	0	154.213	0.880	10	30		ACEERN
C=CCNC(=O)CN(CC#N)CCC	45092655	166183675	/nfs/dbraw/zinc/18/36/75/166183675.db2.gz	JLDMZPZWCWBKLS-UHFFFAOYSA-N	0	0	195.266	0.524	10	30		ACEERN
C=CCNC(=O)N(C)[C@@H]1CCCOC1	335941995	166183768	/nfs/dbraw/zinc/18/37/68/166183768.db2.gz	FBWJBLQIEUXABI-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)Cn1nc(C)cc1C	41367329	166184076	/nfs/dbraw/zinc/18/40/76/166184076.db2.gz	ZEZNEIJLSQPNLP-UHFFFAOYSA-N	0	0	193.250	0.802	10	30		ACEERN
C=CCNC(=O)[C@@H](C)C#N	44812600	166184165	/nfs/dbraw/zinc/18/41/65/166184165.db2.gz	HFLMNHVPRJSDCJ-LURJTMIESA-N	0	0	138.170	0.448	10	30		ACEERN
C=CCNC(=O)N(C)C	1674306	166184227	/nfs/dbraw/zinc/18/42/27/166184227.db2.gz	NBEDPQIHKNWMNS-UHFFFAOYSA-N	0	0	128.175	0.444	10	30		ACEERN
C=CCNC(=O)CCCO	41166994	166184260	/nfs/dbraw/zinc/18/42/60/166184260.db2.gz	OFXIALAHTFIJEJ-UHFFFAOYSA-N	0	0	143.186	0.061	10	30		ACEERN
C=CCNC(=O)[C@](C)([NH3+])C1CC1	37478842	166184430	/nfs/dbraw/zinc/18/44/30/166184430.db2.gz	NCVAVVNEZUPDFS-SECBINFHSA-N	0	0	168.240	0.416	10	30		ACEERN
C=CCNC(=O)[C@H]([NH3+])C(C)(C)C	77558627	166184457	/nfs/dbraw/zinc/18/44/57/166184457.db2.gz	DNVRWSYNWFSAJY-ZETCQYMHSA-N	0	0	170.256	0.662	10	30		ACEERN
C=CCNC(=O)c1nnc(C)c(C)n1	34076266	166184490	/nfs/dbraw/zinc/18/44/90/166184490.db2.gz	SLFAVUGXAUULSY-UHFFFAOYSA-N	0	0	192.222	0.404	10	30		ACEERN
C=CCNC(=O)c1[nH]nc(CC)c1N	50307292	166184575	/nfs/dbraw/zinc/18/45/75/166184575.db2.gz	GMQOPROZEAUVOR-UHFFFAOYSA-N	0	0	194.238	0.470	10	30		ACEERN
C=CCNC(=O)c1ccc(N)cc1N	40308689	166184627	/nfs/dbraw/zinc/18/46/27/166184627.db2.gz	GAOUFIQCUCBJSP-UHFFFAOYSA-N	0	0	191.234	0.767	10	30		ACEERN
C=CCNC(=O)c1cnc(N)s1	58084677	166184699	/nfs/dbraw/zinc/18/46/99/166184699.db2.gz	SAUBBSWSYJHKPB-UHFFFAOYSA-N	0	0	183.236	0.641	10	30		ACEERN
C=CCNC(=O)c1c(N)n[nH]c1C	36939294	166184738	/nfs/dbraw/zinc/18/47/38/166184738.db2.gz	ITRFSHFPONMLKP-UHFFFAOYSA-N	0	0	180.211	0.216	10	30		ACEERN
C=CCNC(=O)[C@H]([NH3+])[C@H](C)CC	19432293	166184744	/nfs/dbraw/zinc/18/47/44/166184744.db2.gz	WIYKELTUZKQNRA-HTQZYQBOSA-N	0	0	170.256	0.662	10	30		ACEERN
C=CCNC(=O)c1ccnnc1	158335123	166184777	/nfs/dbraw/zinc/18/47/77/166184777.db2.gz	RBDKDGIGCFSGAD-UHFFFAOYSA-N	0	0	163.180	0.392	10	30		ACEERN
C=CCNC(=O)[C@H](C)[NH2+][C@@H]1C[C@@H]1C	52287084	166184819	/nfs/dbraw/zinc/18/48/19/166184819.db2.gz	VJYOCKJPUWXCOG-XHNCKOQMSA-N	0	0	182.267	0.675	10	30		ACEERN
C=CCNC(=O)[C@H](C)CC#N	49804565	166184859	/nfs/dbraw/zinc/18/48/59/166184859.db2.gz	ZQOPPTJGZUHMLP-SSDOTTSWSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCNC(=O)[C@H]([NH3+])CCCC	37480511	166184870	/nfs/dbraw/zinc/18/48/70/166184870.db2.gz	ZBQWUUKQJROFMH-MRVPVSSYSA-N	0	0	170.256	0.806	10	30		ACEERN
C=CCNC(=O)c1cc(N)cnc1C	40308686	166184899	/nfs/dbraw/zinc/18/48/99/166184899.db2.gz	YSEHSFYCZDVOSR-UHFFFAOYSA-N	0	0	191.234	0.888	10	30		ACEERN
C=CCNC1(C#N)CCOCC1	51960236	166185055	/nfs/dbraw/zinc/18/50/55/166185055.db2.gz	GIOISJGDSICSGX-UHFFFAOYSA-N	0	0	166.224	0.835	10	30		ACEERN
C=CCNC(=O)c1cncc(N)c1	77266689	166185072	/nfs/dbraw/zinc/18/50/72/166185072.db2.gz	KZIGGGFARDSYPV-UHFFFAOYSA-N	0	0	177.207	0.580	10	30		ACEERN
C=CCNC(=O)c1c(C)n[nH]c1C	36164603	166185103	/nfs/dbraw/zinc/18/51/03/166185103.db2.gz	MKOMXRNTLTYQGH-UHFFFAOYSA-N	0	0	179.223	0.942	10	30		ACEERN
C=CCNC(=O)[C@H](C)C#N	44812603	166185156	/nfs/dbraw/zinc/18/51/56/166185156.db2.gz	HFLMNHVPRJSDCJ-ZCFIWIBFSA-N	0	0	138.170	0.448	10	30		ACEERN
C=CCNC(=S)NC(=O)C(C)C	39126200	166185160	/nfs/dbraw/zinc/18/51/60/166185160.db2.gz	JEAOKPCPPIPQLK-UHFFFAOYSA-N	0	0	186.280	0.819	10	30		ACEERN
C=CCNC(=O)c1cncc(N)c1C	77276191	166185214	/nfs/dbraw/zinc/18/52/14/166185214.db2.gz	NRKNXWOSAMSVRF-UHFFFAOYSA-N	0	0	191.234	0.888	10	30		ACEERN
C=CCNC(=O)c1cc(C)nc(N)n1	58084810	166185215	/nfs/dbraw/zinc/18/52/15/166185215.db2.gz	OTKYERMKHPQIPL-UHFFFAOYSA-N	0	0	192.222	0.283	10	30		ACEERN
C=CCNC(=O)c1cc(N)cc(N)c1	40308690	166185229	/nfs/dbraw/zinc/18/52/29/166185229.db2.gz	NSGOMFPFCIVFME-UHFFFAOYSA-N	0	0	191.234	0.767	10	30		ACEERN
C=CC[N-]C(=S)SCC[NH3+]	2152334	166185266	/nfs/dbraw/zinc/18/52/66/166185266.db2.gz	FKWZLIZCIXYECJ-UHFFFAOYSA-N	0	0	176.310	0.739	10	30		ACEERN
C=CCNC(=O)[C@H]1CC[C@@H](C)O1	87908378	166185274	/nfs/dbraw/zinc/18/52/74/166185274.db2.gz	MQCTWWDCDBAQOR-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCNC(=O)c1cc(N)cn1C	40308677	166185288	/nfs/dbraw/zinc/18/52/88/166185288.db2.gz	XBQLUUFTSYTTDY-UHFFFAOYSA-N	0	0	179.223	0.523	10	30		ACEERN
C=CCNC(=O)c1cc(N)ccn1	71497186	166185314	/nfs/dbraw/zinc/18/53/14/166185314.db2.gz	RBDKCCKDUUOMSI-UHFFFAOYSA-N	0	0	177.207	0.580	10	30		ACEERN
C=CCNC(=O)[C@H](C)N(C)[C@@H](C)C#N	45143669	166185316	/nfs/dbraw/zinc/18/53/16/166185316.db2.gz	QZPGQPYSVVWODA-IUCAKERBSA-N	0	0	195.266	0.521	10	30		ACEERN
C=CCNC(=O)c1cnoc1C	1540120	166185317	/nfs/dbraw/zinc/18/53/17/166185317.db2.gz	NBPJOMKKXIHSPG-UHFFFAOYSA-N	0	0	166.180	0.899	10	30		ACEERN
C=CCNC(=S)OC	39216097	166185320	/nfs/dbraw/zinc/18/53/20/166185320.db2.gz	KFQCYQPZTRDLBX-UHFFFAOYSA-N	0	0	131.200	0.693	10	30		ACEERN
C=CCNC(=O)[C@@H]1CC[C@H](C)O1	87908381	166185323	/nfs/dbraw/zinc/18/53/23/166185323.db2.gz	MQCTWWDCDBAQOR-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCNC(=O)c1ccc(N)o1	105515435	166185375	/nfs/dbraw/zinc/18/53/75/166185375.db2.gz	XATWCKNIZFIRBL-UHFFFAOYSA-N	0	0	166.180	0.778	10	30		ACEERN
C=CCNC(=S)NCOC	5526513	166185464	/nfs/dbraw/zinc/18/54/64/166185464.db2.gz	MXRNCWDNDWBUHQ-UHFFFAOYSA-N	0	0	160.242	0.240	10	30		ACEERN
C=CCNC1(C(=O)OC)CCOCC1	51960967	166185475	/nfs/dbraw/zinc/18/54/75/166185475.db2.gz	SBTDPSJDLROUPF-UHFFFAOYSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCNC(=S)Nc1cn[nH]n1	170296900	166185488	/nfs/dbraw/zinc/18/54/88/166185488.db2.gz	JLJIJERNCWVBEJ-UHFFFAOYSA-N	0	0	183.240	0.277	10	30		ACEERN
C=CCNC(=O)c1cc(C#N)cn1C	335723745	166185642	/nfs/dbraw/zinc/18/56/42/166185642.db2.gz	HJRMQVOBIVOEPH-UHFFFAOYSA-N	0	0	189.218	0.813	10	30		ACEERN
C=CCNC(=O)c1cccnc1N	34599352	166185697	/nfs/dbraw/zinc/18/56/97/166185697.db2.gz	YOAXWFJULRLXBZ-UHFFFAOYSA-N	0	0	177.207	0.580	10	30		ACEERN
C=CCNC(=O)c1cnc[nH]1	39064703	166185739	/nfs/dbraw/zinc/18/57/39/166185739.db2.gz	FZLREZZBWMOTNK-UHFFFAOYSA-N	0	0	151.169	0.326	10	30		ACEERN
C=CC[NH2+]C1(C(=O)[O-])CCC1	52140539	166185855	/nfs/dbraw/zinc/18/58/55/166185855.db2.gz	CCNGSZLFYXGASF-UHFFFAOYSA-N	0	0	155.197	0.769	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C#N)NC1CC1	133259846	343914123	/nfs/dbraw/zinc/91/41/23/343914123.db2.gz	DZLFXQVSGOZSIC-CBAPKCEASA-N	0	0	166.224	0.810	10	30		ACEERN
C=CCNC(=O)[C@H](C)[NH2+][C@H]1C[C@@H]1C	52287080	166185893	/nfs/dbraw/zinc/18/58/93/166185893.db2.gz	VJYOCKJPUWXCOG-CIUDSAMLSA-N	0	0	182.267	0.675	10	30		ACEERN
C=CCNC(=O)c1[nH]nc(C)c1N	50305878	166185911	/nfs/dbraw/zinc/18/59/11/166185911.db2.gz	QWMRSZWBXFLWAQ-UHFFFAOYSA-N	0	0	180.211	0.216	10	30		ACEERN
C=CCNC(=O)[C@@H]1CC[C@@H](C)O1	87908380	166185915	/nfs/dbraw/zinc/18/59/15/166185915.db2.gz	MQCTWWDCDBAQOR-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCNC(=O)c1ncc(C)o1	170242253	166185923	/nfs/dbraw/zinc/18/59/23/166185923.db2.gz	FZCUEMAUYJTYJV-UHFFFAOYSA-N	0	0	166.180	0.899	10	30		ACEERN
C=CCNC(=O)[C@H]([NH3+])[C@@H](C)CC	19432295	166185950	/nfs/dbraw/zinc/18/59/50/166185950.db2.gz	WIYKELTUZKQNRA-JGVFFNPUSA-N	0	0	170.256	0.662	10	30		ACEERN
C=CCNC(=O)[C@H]([NH3+])CCC	36873005	166186135	/nfs/dbraw/zinc/18/61/35/166186135.db2.gz	JFKYZOYIQIEDKU-SSDOTTSWSA-N	0	0	156.229	0.416	10	30		ACEERN
C=CCNC(=O)[C@H](C)[NH2+]C1CCC1	52210250	166186292	/nfs/dbraw/zinc/18/62/92/166186292.db2.gz	JXPIDAIPMINFTO-QMMMGPOBSA-N	0	0	182.267	0.819	10	30		ACEERN
C=CCNC1=NCCO1	1673732	166186298	/nfs/dbraw/zinc/18/62/98/166186298.db2.gz	MGFROMPYECNEHA-UHFFFAOYSA-N	0	0	126.159	0.148	10	30		ACEERN
C=CCNC(=O)[C@H]1CC[C@H](C)O1	87908379	166186359	/nfs/dbraw/zinc/18/63/59/166186359.db2.gz	MQCTWWDCDBAQOR-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCNC(=O)c1cc(N)c[nH]1	40308676	166186389	/nfs/dbraw/zinc/18/63/89/166186389.db2.gz	MZPHBWYDFNLDDY-UHFFFAOYSA-N	0	0	165.196	0.513	10	30		ACEERN
C=CC[NH2+]C1(C(=O)[O-])CCN(C)CC1	51960715	166186392	/nfs/dbraw/zinc/18/63/92/166186392.db2.gz	YTMOJDDEADTSRI-UHFFFAOYSA-N	0	0	198.266	0.311	10	30		ACEERN
C=CCNCC(=O)OC(C)C	43446077	166186965	/nfs/dbraw/zinc/18/69/65/166186965.db2.gz	UYRYBBHYHNTWMO-UHFFFAOYSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CC[NH2+]C[C@H](C)C(=O)[O-]	35757382	166187235	/nfs/dbraw/zinc/18/72/35/166187235.db2.gz	JNIQLXRJDIGTGO-LURJTMIESA-N	0	0	143.186	0.483	10	30		ACEERN
C=CC[NH2+]CCCC(=O)[O-]	19422968	166187603	/nfs/dbraw/zinc/18/76/03/166187603.db2.gz	XKCZBPMLGNIOKM-UHFFFAOYSA-N	0	0	143.186	0.627	10	30		ACEERN
C=CC[NH2+]C[P@](C)(=O)[O-]	27903672	166188141	/nfs/dbraw/zinc/18/81/41/166188141.db2.gz	WXIIMIJWRCYEIO-UHFFFAOYSA-N	0	0	149.130	0.620	10	30		ACEERN
C=CC[NH2+]C[C@@H](C)C(=O)[O-]	35757384	166188601	/nfs/dbraw/zinc/18/86/01/166188601.db2.gz	JNIQLXRJDIGTGO-ZCFIWIBFSA-N	0	0	143.186	0.483	10	30		ACEERN
C=CC[NH2+][C@@H](C)CC(=O)[O-]	35747463	166189007	/nfs/dbraw/zinc/18/90/07/166189007.db2.gz	SBORBAOIFAUONO-LURJTMIESA-N	0	0	143.186	0.625	10	30		ACEERN
C=CCNOC(=O)C1CCOCC1	211944778	166189047	/nfs/dbraw/zinc/18/90/47/166189047.db2.gz	JLWSMNXPHMBFEO-UHFFFAOYSA-N	0	0	185.223	0.647	10	30		ACEERN
C=CCNS(=O)(=O)C1CC1	44444370	166189180	/nfs/dbraw/zinc/18/91/80/166189180.db2.gz	BKRXHRUDJKJYTM-UHFFFAOYSA-N	0	0	161.226	0.254	10	30		ACEERN
C=CCN[C@H](C#N)[C@@H]1CCOC1	51960013	166189314	/nfs/dbraw/zinc/18/93/14/166189314.db2.gz	KGMDZNUASAWZLZ-RKDXNWHRSA-N	0	0	166.224	0.691	10	30		ACEERN
C=CC[NH2+][C@@H](C(=O)[O-])c1cccnc1	51960407	166189466	/nfs/dbraw/zinc/18/94/66/166189466.db2.gz	XEECMEACRGIEIM-SECBINFHSA-N	0	0	192.218	0.983	10	30		ACEERN
C=CCNCc1csnn1	36901792	166189582	/nfs/dbraw/zinc/18/95/82/166189582.db2.gz	QMJUDAWKTBZBBU-UHFFFAOYSA-N	0	0	155.226	0.814	10	30		ACEERN
C=CC[NH2+][C@@H](CC)C(=O)[O-]	51960433	166189707	/nfs/dbraw/zinc/18/97/07/166189707.db2.gz	KUKKLNHMVVDXHC-LURJTMIESA-N	0	0	143.186	0.625	10	30		ACEERN
C=CCN[C@@H](CC)C(=O)OC	51960887	166189728	/nfs/dbraw/zinc/18/97/28/166189728.db2.gz	ZOVKVCXWSKDHPU-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CC[NH2+][C@@H](CCSC)C(=O)[O-]	51960514	166189755	/nfs/dbraw/zinc/18/97/55/166189755.db2.gz	ICHPRNNVJZNMNM-ZETCQYMHSA-N	0	0	189.280	0.968	10	30		ACEERN
C=CC[NH2+][C@@]1(C(=O)[O-])CCSC1	41731496	166189794	/nfs/dbraw/zinc/18/97/94/166189794.db2.gz	STEFYQCFSWKVGZ-QMMMGPOBSA-N	0	0	187.264	0.722	10	30		ACEERN
C=CCNCc1ncccn1	39052847	166189825	/nfs/dbraw/zinc/18/98/25/166189825.db2.gz	PSECTZYMSHCRSV-UHFFFAOYSA-N	0	0	149.197	0.752	10	30		ACEERN
C=CCN[C@@H](C)C(=O)OCC	39602360	166189836	/nfs/dbraw/zinc/18/98/36/166189836.db2.gz	NAHCTSFWTYLAIW-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCN[C@H](C#N)[C@H]1CCOC1	51960016	166189848	/nfs/dbraw/zinc/18/98/48/166189848.db2.gz	KGMDZNUASAWZLZ-DTWKUNHWSA-N	0	0	166.224	0.691	10	30		ACEERN
C=CCNCc1ccon1	75526045	166189856	/nfs/dbraw/zinc/18/98/56/166189856.db2.gz	HBOJSOYXVKRBBZ-UHFFFAOYSA-N	0	0	138.170	0.950	10	30		ACEERN
C=CCNN(C)C	39038027	166189875	/nfs/dbraw/zinc/18/98/75/166189875.db2.gz	WXMPQIPEBNKCHV-UHFFFAOYSA-N	0	0	100.165	0.239	10	30		ACEERN
C=CCNS(=O)(=O)CC=C	34552299	166189928	/nfs/dbraw/zinc/18/99/28/166189928.db2.gz	HELZKZIMLLZJIS-UHFFFAOYSA-N	0	0	161.226	0.278	10	30		ACEERN
C=CCNCc1cn(C)nn1	54858345	166189937	/nfs/dbraw/zinc/18/99/37/166189937.db2.gz	ZYIIRYWJMOXGND-UHFFFAOYSA-N	0	0	152.201	0.091	10	30		ACEERN
C=CC[NH2+][C@@H](C)C(=O)[O-]	35388149	166189943	/nfs/dbraw/zinc/18/99/43/166189943.db2.gz	ASVUOKGTAIPUBY-YFKPBYRVSA-N	0	0	129.159	0.235	10	30		ACEERN
C=CCN[C@@H](C(=O)OC)[C@H]1CCOC1	51961119	166190260	/nfs/dbraw/zinc/19/02/60/166190260.db2.gz	FQPPXJHHBRMHFW-DTWKUNHWSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCN[C@@H](C#N)c1cnn(C)c1	51960178	166190481	/nfs/dbraw/zinc/19/04/81/166190481.db2.gz	BXOXBPAAGAZDMQ-VIFPVBQESA-N	0	0	176.223	0.760	10	30		ACEERN
C=CC[NH2+][C@@H](C(=O)[O-])[C@@H]1CCOC1	51960630	166190502	/nfs/dbraw/zinc/19/05/02/166190502.db2.gz	FKOIMWKWYKHKDF-HTQZYQBOSA-N	0	0	185.223	0.252	10	30		ACEERN
C=CCNCc1nncn1C	50522420	166190518	/nfs/dbraw/zinc/19/05/18/166190518.db2.gz	IQVJRAPXTIWYEF-UHFFFAOYSA-N	0	0	152.201	0.091	10	30		ACEERN
C=CCN[C@@H](C(=O)OC)[C@@H]1CCOC1	51961116	166190548	/nfs/dbraw/zinc/19/05/48/166190548.db2.gz	FQPPXJHHBRMHFW-RKDXNWHRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CC[NH2+][C@@H](C(=O)[O-])c1cnn(C)c1	51960444	166190568	/nfs/dbraw/zinc/19/05/68/166190568.db2.gz	NJLHRTRYPFERNJ-MRVPVSSYSA-N	0	0	195.222	0.321	10	30		ACEERN
C=CCN[C@@H](C#N)[C@@H]1CCOC1	51960011	166190936	/nfs/dbraw/zinc/19/09/36/166190936.db2.gz	KGMDZNUASAWZLZ-BDAKNGLRSA-N	0	0	166.224	0.691	10	30		ACEERN
C=CCNS(=O)(=O)C(C)C	2048102	166190967	/nfs/dbraw/zinc/19/09/67/166190967.db2.gz	WQQLYGQFDMCALD-UHFFFAOYSA-N	0	0	163.242	0.500	10	30		ACEERN
C=CC[NH2+][C@@](C)(CCOC)C(=O)[O-]	45020747	166191013	/nfs/dbraw/zinc/19/10/13/166191013.db2.gz	QQYVWEVFIQQABO-VIFPVBQESA-N	0	0	187.239	0.642	10	30		ACEERN
C=CCNCc1nnc(C)n1C	35695734	166191062	/nfs/dbraw/zinc/19/10/62/166191062.db2.gz	LLMGNGIHDYTUDK-UHFFFAOYSA-N	0	0	166.228	0.399	10	30		ACEERN
C=CCN[C@@H](C)C#N	20177399	166191093	/nfs/dbraw/zinc/19/10/93/166191093.db2.gz	KSFCWOUDDSXQPF-LURJTMIESA-N	0	0	110.160	0.674	10	30		ACEERN
C=CC[NH2+][C@@H](C(=O)[O-])[C@H]1CCOC1	51960634	166191127	/nfs/dbraw/zinc/19/11/27/166191127.db2.gz	FKOIMWKWYKHKDF-JGVFFNPUSA-N	0	0	185.223	0.252	10	30		ACEERN
C=CCN[C@@]1(C#N)CCN(C)C1	61991133	166191138	/nfs/dbraw/zinc/19/11/38/166191138.db2.gz	GWVALHLJESGSFQ-SECBINFHSA-N	0	0	165.240	0.360	10	30		ACEERN
C=CCN[C@@]1(C#N)CN2CCC1CC2	51960185	166191221	/nfs/dbraw/zinc/19/12/21/166191221.db2.gz	GYDIZAHWVWLFEO-NSHDSACASA-N	0	0	191.278	0.750	10	30		ACEERN
C=CCN[C@@H](C#N)[C@H]1CCOC1	51960014	166191308	/nfs/dbraw/zinc/19/13/08/166191308.db2.gz	KGMDZNUASAWZLZ-IUCAKERBSA-N	0	0	166.224	0.691	10	30		ACEERN
C=CC[NH2+][C@](C)(CCOC)C(=O)[O-]	45020744	166191749	/nfs/dbraw/zinc/19/17/49/166191749.db2.gz	QQYVWEVFIQQABO-SECBINFHSA-N	0	0	187.239	0.642	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])CCSC1	41731492	166191825	/nfs/dbraw/zinc/19/18/25/166191825.db2.gz	STEFYQCFSWKVGZ-MRVPVSSYSA-N	0	0	187.264	0.722	10	30		ACEERN
C=CCN[C@H](C(=O)OC)[C@@H]1CCOC1	51961117	166191829	/nfs/dbraw/zinc/19/18/29/166191829.db2.gz	FQPPXJHHBRMHFW-BDAKNGLRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CC[NH2+][C@H](C(=O)[O-])c1cccnc1	51960406	166191920	/nfs/dbraw/zinc/19/19/20/166191920.db2.gz	XEECMEACRGIEIM-VIFPVBQESA-N	0	0	192.218	0.983	10	30		ACEERN
C=CC[NH2+][C@H](C(=O)[O-])[C@H]1CCOC1	51960632	166192217	/nfs/dbraw/zinc/19/22/17/166192217.db2.gz	FKOIMWKWYKHKDF-YUMQZZPRSA-N	0	0	185.223	0.252	10	30		ACEERN
C=CCN[C@H](C)C(=O)OCC	39602359	166192301	/nfs/dbraw/zinc/19/23/01/166192301.db2.gz	NAHCTSFWTYLAIW-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCN[C@]1(C#N)CCN(C)C1	61991132	166192354	/nfs/dbraw/zinc/19/23/54/166192354.db2.gz	GWVALHLJESGSFQ-VIFPVBQESA-N	0	0	165.240	0.360	10	30		ACEERN
C=CC[NH2+][C@H](CCSC)C(=O)[O-]	51960516	166192656	/nfs/dbraw/zinc/19/26/56/166192656.db2.gz	ICHPRNNVJZNMNM-SSDOTTSWSA-N	0	0	189.280	0.968	10	30		ACEERN
C=CC[NH2+][C@H](C(=O)[O-])c1cnn(C)c1	51960442	166192734	/nfs/dbraw/zinc/19/27/34/166192734.db2.gz	NJLHRTRYPFERNJ-QMMMGPOBSA-N	0	0	195.222	0.321	10	30		ACEERN
C=CCN[C@H](C(=O)OC)[C@H]1CCOC1	51961120	166192797	/nfs/dbraw/zinc/19/27/97/166192797.db2.gz	FQPPXJHHBRMHFW-IUCAKERBSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCN[C@H](C)C#N	20177396	166192831	/nfs/dbraw/zinc/19/28/31/166192831.db2.gz	KSFCWOUDDSXQPF-ZCFIWIBFSA-N	0	0	110.160	0.674	10	30		ACEERN
C=CC[NH2+][C@H](C)C(=O)[O-]	35388151	166192887	/nfs/dbraw/zinc/19/28/87/166192887.db2.gz	ASVUOKGTAIPUBY-RXMQYKEDSA-N	0	0	129.159	0.235	10	30		ACEERN
C=CC[NH2+][C@H](CC)C(=O)[O-]	51960434	166193031	/nfs/dbraw/zinc/19/30/31/166193031.db2.gz	KUKKLNHMVVDXHC-ZCFIWIBFSA-N	0	0	143.186	0.625	10	30		ACEERN
C=CC[NH2+][C@H](C(=O)[O-])[C@@H]1CCOC1	51960629	166193049	/nfs/dbraw/zinc/19/30/49/166193049.db2.gz	FKOIMWKWYKHKDF-SFYZADRCSA-N	0	0	185.223	0.252	10	30		ACEERN
C=CCN[C@]1(C#N)CN2CCC1CC2	51960183	166193081	/nfs/dbraw/zinc/19/30/81/166193081.db2.gz	GYDIZAHWVWLFEO-LLVKDONJSA-N	0	0	191.278	0.750	10	30		ACEERN
C=CCN[C@H](CC)C(=O)OC	51960889	166193083	/nfs/dbraw/zinc/19/30/83/166193083.db2.gz	ZOVKVCXWSKDHPU-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCN[C@H](C#N)c1cnn(C)c1	51960177	166193311	/nfs/dbraw/zinc/19/33/11/166193311.db2.gz	BXOXBPAAGAZDMQ-SECBINFHSA-N	0	0	176.223	0.760	10	30		ACEERN
C=CCNc1c(N)c(C)nn1C	52923573	166193346	/nfs/dbraw/zinc/19/33/46/166193346.db2.gz	FUNANYBCRMEEOA-UHFFFAOYSA-N	0	0	166.228	0.909	10	30		ACEERN
C=CC[NH2+][C@H](C)CC(=O)[O-]	35747465	166193492	/nfs/dbraw/zinc/19/34/92/166193492.db2.gz	SBORBAOIFAUONO-ZCFIWIBFSA-N	0	0	143.186	0.625	10	30		ACEERN
C=CCNc1cncc2nnnn12	48331152	166194046	/nfs/dbraw/zinc/19/40/46/166194046.db2.gz	XMNGARITPXQLDE-UHFFFAOYSA-N	0	0	176.183	0.117	10	30		ACEERN
C=CCNc1ncnc(N(C)C)c1N	40708822	166194150	/nfs/dbraw/zinc/19/41/50/166194150.db2.gz	JTJYDCUANCFKBN-UHFFFAOYSA-N	0	0	193.254	0.723	10	30		ACEERN
C=CCNc1nc(C)no1	57353875	166194168	/nfs/dbraw/zinc/19/41/68/166194168.db2.gz	DQSNNLQUTYCLQD-UHFFFAOYSA-N	0	0	139.158	0.976	10	30		ACEERN
C=CCNc1ncnc(NC)c1N	40706801	166194255	/nfs/dbraw/zinc/19/42/55/166194255.db2.gz	ZLGNNPVRBSCJIN-UHFFFAOYSA-N	0	0	179.227	0.698	10	30		ACEERN
C=CCNc1nc(N)nc2ccnn12	33866174	166194290	/nfs/dbraw/zinc/19/42/90/166194290.db2.gz	KLNKWWWYBFDJPN-UHFFFAOYSA-N	0	0	190.210	0.304	10	30		ACEERN
C=CCNc1ccnc(N)n1	1644920	166194345	/nfs/dbraw/zinc/19/43/45/166194345.db2.gz	RFMVNCGBEGQZOL-UHFFFAOYSA-N	0	0	150.185	0.657	10	30		ACEERN
C=CCNc1nc(C(N)=O)c(N)s1	75600618	166194376	/nfs/dbraw/zinc/19/43/76/166194376.db2.gz	WPUALIQGFQSGAZ-UHFFFAOYSA-N	0	0	198.251	0.422	10	30		ACEERN
CN[C@]1(C#N)CCO[C@@H]1C	133256320	343914342	/nfs/dbraw/zinc/91/43/42/343914342.db2.gz	HGZRYUMPQPZMIT-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
C=CCNc1ncc(N)cn1	52923610	166194630	/nfs/dbraw/zinc/19/46/30/166194630.db2.gz	MWFXOIJEEYETFZ-UHFFFAOYSA-N	0	0	150.185	0.657	10	30		ACEERN
C=CCNc1ncnc(N)c1N	40708824	166194655	/nfs/dbraw/zinc/19/46/55/166194655.db2.gz	CBCXZSCPECHECK-UHFFFAOYSA-N	0	0	165.200	0.239	10	30		ACEERN
C=CCNc1nc(N)nc(Cl)n1	2011199	166194682	/nfs/dbraw/zinc/19/46/82/166194682.db2.gz	DJHBMFMPJKLATN-UHFFFAOYSA-N	0	0	185.618	0.705	10	30		ACEERN
C=CCNc1ccnc(C(N)=O)c1	50522487	166194713	/nfs/dbraw/zinc/19/47/13/166194713.db2.gz	ONSMOFAGRNXTKN-UHFFFAOYSA-N	0	0	177.207	0.778	10	30		ACEERN
C=CCNc1nonc1C	75825291	166194723	/nfs/dbraw/zinc/19/47/23/166194723.db2.gz	STFKQCZRHDJUGK-UHFFFAOYSA-N	0	0	139.158	0.976	10	30		ACEERN
C=CCNc1nc[nH]c(=O)c1[N+](=O)[O-]	40598915	166194807	/nfs/dbraw/zinc/19/48/07/166194807.db2.gz	HTRZSYMSPLMXGA-UHFFFAOYSA-N	0	0	196.166	0.276	10	30		ACEERN
C=CCNc1ccn(C)c(=O)c1C#N	34236755	166194874	/nfs/dbraw/zinc/19/48/74/166194874.db2.gz	HQUROGDTORIKOV-UHFFFAOYSA-N	0	0	189.218	0.855	10	30		ACEERN
C=CCNc1nnnn1CC=C	1725966	166194906	/nfs/dbraw/zinc/19/49/06/166194906.db2.gz	ATPGHYSNDLHXIC-UHFFFAOYSA-N	0	0	165.200	0.457	10	30		ACEERN
C=CCNc1nccc(=O)[nH]1	5517684	166194916	/nfs/dbraw/zinc/19/49/16/166194916.db2.gz	WNLYMEQZEZYUGR-UHFFFAOYSA-N	0	0	151.169	0.368	10	30		ACEERN
C=CCNc1ncc(N)cc1C(N)=O	52923612	166194921	/nfs/dbraw/zinc/19/49/21/166194921.db2.gz	CMQTUDNECRYHFN-UHFFFAOYSA-N	0	0	192.222	0.361	10	30		ACEERN
C=CCNc1ncccc1C(N)=O	41199753	166194987	/nfs/dbraw/zinc/19/49/87/166194987.db2.gz	GSBLKGWTFXNZQA-UHFFFAOYSA-N	0	0	177.207	0.778	10	30		ACEERN
C=CCNc1ncnc(OC)c1N	82488168	166195055	/nfs/dbraw/zinc/19/50/55/166195055.db2.gz	PHVZUGWJFAJXMM-UHFFFAOYSA-N	0	0	180.211	0.665	10	30		ACEERN
C=CCNc1ncncn1	73739865	166195095	/nfs/dbraw/zinc/19/50/95/166195095.db2.gz	KWAPKFKQDANWTG-UHFFFAOYSA-N	0	0	136.158	0.470	10	30		ACEERN
C=CCOC(=O)[C@@H]1NC[C@H]2C[C@H]21	39115902	166195354	/nfs/dbraw/zinc/19/53/54/166195354.db2.gz	UGODROQBWRJOMB-BWZBUEFSSA-N	0	0	167.208	0.324	10	30		ACEERN
C=CCOC[C@H](O)COC	5997939	166195418	/nfs/dbraw/zinc/19/54/18/166195418.db2.gz	DAJQDKKDVFBUTA-SSDOTTSWSA-N	0	0	146.186	0.196	10	30		ACEERN
C=CCOC[C@@H](C)O	59021679	166195440	/nfs/dbraw/zinc/19/54/40/166195440.db2.gz	CJNXVNXBZXMHKG-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=CCOC1=CS(=O)(=O)C=C1	71788809	166195501	/nfs/dbraw/zinc/19/55/01/166195501.db2.gz	XXACUEPBVGVTGX-UHFFFAOYSA-N	0	0	172.205	0.973	10	30		ACEERN
C=CCO[C@@H]1CCC1=O	72190263	166195750	/nfs/dbraw/zinc/19/57/50/166195750.db2.gz	XWHPZKJEGLCHGQ-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
C=CCO[C@@H]1CC(=O)N1	39269289	166195824	/nfs/dbraw/zinc/19/58/24/166195824.db2.gz	LFUUVPBYJOLJGL-ZCFIWIBFSA-N	0	0	127.143	0.035	10	30		ACEERN
C=CCOC(=O)[C@H]1CC(=O)O1	39087992	166195900	/nfs/dbraw/zinc/19/59/00/166195900.db2.gz	BXJMTDUCSCDDKT-RXMQYKEDSA-N	0	0	156.137	0.031	10	30		ACEERN
C=CCOCC#N	34108309	166195916	/nfs/dbraw/zinc/19/59/16/166195916.db2.gz	FWOOZWFDWXSHHM-UHFFFAOYSA-N	0	0	97.117	0.713	10	30		ACEERN
C=CCOC[C@H](CO)OCC=C	5157836	166195930	/nfs/dbraw/zinc/19/59/30/166195930.db2.gz	BWDHJINUKACSDS-VIFPVBQESA-N	0	0	172.224	0.753	10	30		ACEERN
C=CCOCCOC	32298949	166195931	/nfs/dbraw/zinc/19/59/31/166195931.db2.gz	GSOBBSPKPFHUCK-UHFFFAOYSA-N	0	0	116.160	0.835	10	30		ACEERN
C=CCOC(=O)[C@H]1C=COC1	39087852	166195945	/nfs/dbraw/zinc/19/59/45/166195945.db2.gz	LYMNTOOZZQLNOG-ZETCQYMHSA-N	0	0	154.165	0.876	10	30		ACEERN
C=CCOCC(C)=O	50160128	166195947	/nfs/dbraw/zinc/19/59/47/166195947.db2.gz	QWKHXKFUGFQWAQ-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C=CCOCCC(=O)OC	1599222	166195955	/nfs/dbraw/zinc/19/59/55/166195955.db2.gz	ZAVRODBWULSJSI-UHFFFAOYSA-N	0	0	144.170	0.752	10	30		ACEERN
C=CCO[C@@H]1CC(=O)N1C=C	39089219	166195964	/nfs/dbraw/zinc/19/59/64/166195964.db2.gz	QFFVIHZLUGAKEH-MRVPVSSYSA-N	0	0	153.181	0.891	10	30		ACEERN
C=CCOC(=O)[C@]1(C)CO1	39087395	166195968	/nfs/dbraw/zinc/19/59/68/166195968.db2.gz	TVKILNYXJLPSST-ZETCQYMHSA-N	0	0	142.154	0.505	10	30		ACEERN
C=CCOC(=O)[C@H](C)C=O	75528501	166195977	/nfs/dbraw/zinc/19/59/77/166195977.db2.gz	KZZWPBCZLRLGAD-ZCFIWIBFSA-N	0	0	142.154	0.551	10	30		ACEERN
C=CCOC(=O)[C@@]1(C)CO1	39087394	166195983	/nfs/dbraw/zinc/19/59/83/166195983.db2.gz	TVKILNYXJLPSST-SSDOTTSWSA-N	0	0	142.154	0.505	10	30		ACEERN
C=CCO[C@@H](O)CC	91368673	166196027	/nfs/dbraw/zinc/19/60/27/166196027.db2.gz	VQJIMKVNJDKCQP-ZCFIWIBFSA-N	0	0	116.160	0.917	10	30		ACEERN
C=CCOC[C@H](C)O	59021676	166196032	/nfs/dbraw/zinc/19/60/32/166196032.db2.gz	CJNXVNXBZXMHKG-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C=CCOC(=O)[C@H]1C=CCO1	39087858	166196061	/nfs/dbraw/zinc/19/60/61/166196061.db2.gz	NGPOCKXYYBZDMF-SSDOTTSWSA-N	0	0	154.165	0.671	10	30		ACEERN
C=CCO[C@@H]1CCC(=O)N1	34462662	166196074	/nfs/dbraw/zinc/19/60/74/166196074.db2.gz	SCWMTBQFGNVALF-SSDOTTSWSA-N	0	0	141.170	0.425	10	30		ACEERN
C=CCOCn1cc(C#N)cn1	62701618	166196089	/nfs/dbraw/zinc/19/60/89/166196089.db2.gz	AGVJYWKVNJYIKS-UHFFFAOYSA-N	0	0	163.180	0.915	10	30		ACEERN
C=CCOC(=O)[C@@H]1NC[C@@H]2C[C@@H]21	238078589	166196097	/nfs/dbraw/zinc/19/60/97/166196097.db2.gz	UGODROQBWRJOMB-BIIVOSGPSA-N	0	0	167.208	0.324	10	30		ACEERN
C=CCOC[C@@H](O)COC	5997907	166196109	/nfs/dbraw/zinc/19/61/09/166196109.db2.gz	DAJQDKKDVFBUTA-ZETCQYMHSA-N	0	0	146.186	0.196	10	30		ACEERN
C=CCOCC=O	39115626	166196116	/nfs/dbraw/zinc/19/61/16/166196116.db2.gz	XRDSTTJQDAOSAZ-UHFFFAOYSA-N	0	0	100.117	0.388	10	30		ACEERN
C=CCOCCC(N)=O	43639326	166196149	/nfs/dbraw/zinc/19/61/49/166196149.db2.gz	TYIQJGCVKHEACW-UHFFFAOYSA-N	0	0	129.159	0.064	10	30		ACEERN
C=CCOC(=O)[C@H](N)CC=C	39057843	166196171	/nfs/dbraw/zinc/19/61/71/166196171.db2.gz	DQYNYUUIXDVJEX-SSDOTTSWSA-N	0	0	155.197	0.619	10	30		ACEERN
C=CCOC[C@@H](CO)OCC=C	5157821	166196175	/nfs/dbraw/zinc/19/61/75/166196175.db2.gz	BWDHJINUKACSDS-SECBINFHSA-N	0	0	172.224	0.753	10	30		ACEERN
C=CCOC(=O)c1cc(CO)on1	90727680	166196236	/nfs/dbraw/zinc/19/62/36/166196236.db2.gz	MEGJJGKEOJKEAW-UHFFFAOYSA-N	0	0	183.163	0.510	10	30		ACEERN
C=CCO[C@@H]1NC(=O)N[C@H]1OCC=C	2014143	166196822	/nfs/dbraw/zinc/19/68/22/166196822.db2.gz	GWBFJJQNFCHKNQ-YUMQZZPRSA-N	0	0	198.222	0.357	10	30		ACEERN
C=CCO[C@H](O)CC	91368671	166196849	/nfs/dbraw/zinc/19/68/49/166196849.db2.gz	VQJIMKVNJDKCQP-LURJTMIESA-N	0	0	116.160	0.917	10	30		ACEERN
C=CCOc1cc(N)[nH]n1	104595979	166196967	/nfs/dbraw/zinc/19/69/67/166196967.db2.gz	VHNUKLNFYZXCDF-UHFFFAOYSA-N	0	0	139.158	0.557	10	30		ACEERN
C=CCO[C@H]1C[C@H]2CO[C@H](O2)[C@@H]1O	5290720	166197079	/nfs/dbraw/zinc/19/70/79/166197079.db2.gz	XFNSNFVXRMIKOL-RBXMUDONSA-N	0	0	186.207	0.064	10	30		ACEERN
C=CCO[C@H]1NC(=O)[C@@H]1CC	39089309	166197098	/nfs/dbraw/zinc/19/70/98/166197098.db2.gz	TTZPIFCSPFPEJV-POYBYMJQSA-N	0	0	155.197	0.671	10	30		ACEERN
C=CCO[C@@H]1[C@H]2CO[C@H](O2)[C@@H]2O[C@H]12	5290715	166197106	/nfs/dbraw/zinc/19/71/06/166197106.db2.gz	NZIGRCSYHIMWRB-JGKVKWKGSA-N	0	0	184.191	0.080	10	30		ACEERN
C=CCO[C@H]1CC(=O)N1	39269290	166197164	/nfs/dbraw/zinc/19/71/64/166197164.db2.gz	LFUUVPBYJOLJGL-LURJTMIESA-N	0	0	127.143	0.035	10	30		ACEERN
C=CCO[C@H]1[C@@H]2O[C@@H]2[C@@H]2OC[C@H]1O2	5290713	166197172	/nfs/dbraw/zinc/19/71/72/166197172.db2.gz	NZIGRCSYHIMWRB-XGQMLPDNSA-N	0	0	184.191	0.080	10	30		ACEERN
C=CCO[C@H]1CC(=O)N1C=C	39089220	166197179	/nfs/dbraw/zinc/19/71/79/166197179.db2.gz	QFFVIHZLUGAKEH-QMMMGPOBSA-N	0	0	153.181	0.891	10	30		ACEERN
C=CCOc1ccc[nH]c1=O	36223282	166197192	/nfs/dbraw/zinc/19/71/92/166197192.db2.gz	XJGXNTMBDKPEQI-UHFFFAOYSA-N	0	0	151.165	0.940	10	30		ACEERN
C=CCO[S@](C)(=O)=S	140700083	166197196	/nfs/dbraw/zinc/19/71/96/166197196.db2.gz	CTSLWEUGMCGQDZ-QMMMGPOBSA-N	0	0	152.240	0.480	10	30		ACEERN
C=CCO[S@@](C)(=O)=S	140700239	166197258	/nfs/dbraw/zinc/19/72/58/166197258.db2.gz	CTSLWEUGMCGQDZ-MRVPVSSYSA-N	0	0	152.240	0.480	10	30		ACEERN
C=CCO[N+](=O)[O-]	5157860	166197277	/nfs/dbraw/zinc/19/72/77/166197277.db2.gz	OTRMXXQNSIVZNR-UHFFFAOYSA-N	0	0	103.077	0.381	10	30		ACEERN
C=CCOc1ccc2nnc(C)n2n1	4438539	166197286	/nfs/dbraw/zinc/19/72/86/166197286.db2.gz	MKDUMAXIYMQOCJ-UHFFFAOYSA-N	0	0	190.206	0.998	10	30		ACEERN
C=CCO[C@@H]1NC(=O)N[C@@H]1OCC=C	2014139	166197297	/nfs/dbraw/zinc/19/72/97/166197297.db2.gz	GWBFJJQNFCHKNQ-OCAPTIKFSA-N	0	0	198.222	0.357	10	30		ACEERN
C=CCOc1ccnc(N)n1	1644915	166197312	/nfs/dbraw/zinc/19/73/12/166197312.db2.gz	VHICQOYLFQRNHM-UHFFFAOYSA-N	0	0	151.169	0.624	10	30		ACEERN
C=CCO[C@H]1CCC(=O)N1	34462663	166197323	/nfs/dbraw/zinc/19/73/23/166197323.db2.gz	SCWMTBQFGNVALF-ZETCQYMHSA-N	0	0	141.170	0.425	10	30		ACEERN
C=CCOc1cc([N+](=O)[O-])cc[n+]1[O-]	45814948	166197356	/nfs/dbraw/zinc/19/73/56/166197356.db2.gz	QXZWYXLBKCJZFA-UHFFFAOYSA-N	0	0	196.162	0.793	10	30		ACEERN
C=CCO[C@H]1CCC1=O	72190264	166197389	/nfs/dbraw/zinc/19/73/89/166197389.db2.gz	XWHPZKJEGLCHGQ-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
C=CCO[C@H]1NC(=O)N[C@@H]1OCC=C	2014141	166197444	/nfs/dbraw/zinc/19/74/44/166197444.db2.gz	GWBFJJQNFCHKNQ-HTQZYQBOSA-N	0	0	198.222	0.357	10	30		ACEERN
C=CCSC[C@@H](O)CO	35904537	166198183	/nfs/dbraw/zinc/19/81/83/166198183.db2.gz	ZULDIVHFCVYYBY-LURJTMIESA-N	0	0	148.227	0.259	10	30		ACEERN
C=CCOc1nc(N)nc2nc[nH]c12	13475135	166198219	/nfs/dbraw/zinc/19/82/19/166198219.db2.gz	HJMGFQNIHIHSCQ-UHFFFAOYSA-N	0	0	191.194	0.500	10	30	in-vivo	ACEERN
C=CCSCC(=O)NC	41364300	166198223	/nfs/dbraw/zinc/19/82/23/166198223.db2.gz	CDGBUZCJVNLIOC-UHFFFAOYSA-N	0	0	145.227	0.652	10	30		ACEERN
C=CC[C@@H](C)C(N)=O	38324741	166198231	/nfs/dbraw/zinc/19/82/31/166198231.db2.gz	ABCYZVLBGBLQQK-RXMQYKEDSA-N	0	0	113.160	0.684	10	30		ACEERN
C=CCOc1noc2c1CNCC2	25964317	166198239	/nfs/dbraw/zinc/19/82/39/166198239.db2.gz	HLLPISZNSQPBAV-UHFFFAOYSA-N	0	0	180.207	0.885	10	30		ACEERN
C=CCS[C@@H]1CC(=O)N1	39315943	166198286	/nfs/dbraw/zinc/19/82/86/166198286.db2.gz	SZLOIQPPGOTEFQ-ZCFIWIBFSA-N	0	0	143.211	0.752	10	30		ACEERN
C=CCSc1[nH]c(=O)nnc1N	39317309	166198292	/nfs/dbraw/zinc/19/82/92/166198292.db2.gz	YDTNBAPHKFBDPS-UHFFFAOYSA-N	0	0	184.224	0.438	10	30		ACEERN
C=CC[C@@H](C=O)CO	75518761	166198320	/nfs/dbraw/zinc/19/83/20/166198320.db2.gz	HYTIKKSUBLCNND-LURJTMIESA-N	0	0	114.144	0.370	10	30		ACEERN
C=CC[C@@H](C(=O)[O-])[C@@H](C)[NH3+]	34539886	166198365	/nfs/dbraw/zinc/19/83/65/166198365.db2.gz	CXTZTZNNNYMNMA-PHDIDXHHSA-N	0	0	143.186	0.611	10	30		ACEERN
C=CC[C@@H](C(C)=O)C(N)=O	34320102	166198385	/nfs/dbraw/zinc/19/83/85/166198385.db2.gz	ZWXXYNMBLWQRGX-LURJTMIESA-N	0	0	141.170	0.253	10	30		ACEERN
C=CCOc1ncnc2[nH]cnc12	17286067	166198397	/nfs/dbraw/zinc/19/83/97/166198397.db2.gz	KQTMKEHKXBCEMK-UHFFFAOYSA-N	0	0	176.179	0.918	10	30		ACEERN
C=CCSc1nnnn1C	59268395	166198592	/nfs/dbraw/zinc/19/85/92/166198592.db2.gz	GGCLDHIQBAGLGR-UHFFFAOYSA-N	0	0	156.214	0.488	10	30		ACEERN
C=CCSCC(N)=O	41364328	166198752	/nfs/dbraw/zinc/19/87/52/166198752.db2.gz	ULXUSVIANJCWFY-UHFFFAOYSA-N	0	0	131.200	0.391	10	30		ACEERN
C=CCSc1ncnc(N)n1	72416054	166198866	/nfs/dbraw/zinc/19/88/66/166198866.db2.gz	MKVDSHBTNXGUCX-UHFFFAOYSA-N	0	0	168.225	0.732	10	30		ACEERN
C=CCS(=O)(=O)c1cccc[n+]1[O-]	39117377	166198903	/nfs/dbraw/zinc/19/89/03/166198903.db2.gz	ZAYXEOPFGYIYFF-UHFFFAOYSA-N	0	0	199.231	0.280	10	30		ACEERN
C=CCOc1nc(N)nc(N(C)C)n1	16887232	166199077	/nfs/dbraw/zinc/19/90/77/166199077.db2.gz	YQJOKSKMAJDZOX-UHFFFAOYSA-N	0	0	195.226	0.085	10	30		ACEERN
C=CCS(=O)(=O)CC#N	58254970	166199102	/nfs/dbraw/zinc/19/91/02/166199102.db2.gz	ZRRPMVSHICWZKR-UHFFFAOYSA-N	0	0	145.183	0.111	10	30		ACEERN
C=CCS[C@H]1CC(=O)N1	39315945	166199105	/nfs/dbraw/zinc/19/91/05/166199105.db2.gz	SZLOIQPPGOTEFQ-LURJTMIESA-N	0	0	143.211	0.752	10	30		ACEERN
C=CCOc1nonc1N	26442172	166199144	/nfs/dbraw/zinc/19/91/44/166199144.db2.gz	WBNPRLWLKMIOGN-UHFFFAOYSA-N	0	0	141.130	0.217	10	30		ACEERN
C=CCSC[C@H](O)CO	35904536	166199181	/nfs/dbraw/zinc/19/91/81/166199181.db2.gz	ZULDIVHFCVYYBY-ZCFIWIBFSA-N	0	0	148.227	0.259	10	30		ACEERN
C=CCSCCO	35116967	166199183	/nfs/dbraw/zinc/19/91/83/166199183.db2.gz	TXVPENUAAUDPOH-UHFFFAOYSA-N	0	0	118.201	0.898	10	30		ACEERN
C=CCSCC(=O)NCCOC	41364325	166199189	/nfs/dbraw/zinc/19/91/89/166199189.db2.gz	IJDKPEUVEUTHPF-UHFFFAOYSA-N	0	0	189.280	0.668	10	30		ACEERN
C=CC[C@@H]1CC(=O)N1C	39073854	166199785	/nfs/dbraw/zinc/19/97/85/166199785.db2.gz	WVIPUGKYHJJWBW-ZCFIWIBFSA-N	0	0	125.171	0.793	10	30		ACEERN
C=CC[C@@H](O)CC(C)=O	39068308	166199794	/nfs/dbraw/zinc/19/97/94/166199794.db2.gz	WCCYSLUQHIWNTP-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@@H](O)C(OC)OC	38522675	166200274	/nfs/dbraw/zinc/20/02/74/166200274.db2.gz	FIIWUWIGTWXXSP-ZCFIWIBFSA-N	0	0	146.186	0.542	10	30		ACEERN
C=CC[C@@H](O)C(C)=O	100205834	166200290	/nfs/dbraw/zinc/20/02/90/166200290.db2.gz	PSTBYXSYWMQNJV-ZCFIWIBFSA-N	0	0	114.144	0.995	10	30		ACEERN
C=CC[C@@H](CC[NH3+])C(=O)[O-]	2388367	166200295	/nfs/dbraw/zinc/20/02/95/166200295.db2.gz	GZIIPJAQYOLIDB-LURJTMIESA-N	0	0	143.186	0.612	10	30		ACEERN
C=CC[C@@H](O)CCOC	42436397	166200314	/nfs/dbraw/zinc/20/03/14/166200314.db2.gz	WKLQVULUPCVRNJ-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CC[C@@H]1C=CC[C@H](C(=O)[O-])[NH2+]1	209925587	166200373	/nfs/dbraw/zinc/20/03/73/166200373.db2.gz	CHYNKUAPXCHIAD-HTQZYQBOSA-N	0	0	167.208	0.934	10	30		ACEERN
C=CC[C@@H]1CCC(=O)N1	32302140	166200387	/nfs/dbraw/zinc/20/03/87/166200387.db2.gz	MTQHQPMELNYAAW-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
C=CC[C@@H]1C=CC[C@@H](C(=O)[O-])[NH2+]1	209925653	166200432	/nfs/dbraw/zinc/20/04/32/166200432.db2.gz	CHYNKUAPXCHIAD-SFYZADRCSA-N	0	0	167.208	0.934	10	30		ACEERN
C=CC[C@@H]1C(=O)OC[C@@H]1O	21989764	166200451	/nfs/dbraw/zinc/20/04/51/166200451.db2.gz	VBOKVXPPAAIVAK-WDSKDSINSA-N	0	0	142.154	0.096	10	30		ACEERN
C=CC[C@@H](O)C(C)=O	100080563	166200478	/nfs/dbraw/zinc/20/04/78/166200478.db2.gz	XQUYLAGLGAHCHT-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
C=CC[C@@H]1CC(=O)N1	5157880	166200490	/nfs/dbraw/zinc/20/04/90/166200490.db2.gz	RNKLLZTVWHLOJG-RXMQYKEDSA-N	0	0	111.144	0.451	10	30		ACEERN
C=CC[C@@H]1C=CC(=O)N1C(C)=O	45796518	166200501	/nfs/dbraw/zinc/20/05/01/166200501.db2.gz	FRQUKACJODCSIO-MRVPVSSYSA-N	0	0	165.192	0.876	10	30		ACEERN
C=CC[C@@H](O)COC	49672206	166200562	/nfs/dbraw/zinc/20/05/62/166200562.db2.gz	NMRJYJQELSXUPR-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=CC[C@@H]1CCC(=O)NC1=O	5601078	166200566	/nfs/dbraw/zinc/20/05/66/166200566.db2.gz	ZKWJADOQOFDEIW-ZCFIWIBFSA-N	0	0	153.181	0.615	10	30		ACEERN
C=CC[C@@H]1C(=O)OC[C@H]1O	39275566	166200645	/nfs/dbraw/zinc/20/06/45/166200645.db2.gz	VBOKVXPPAAIVAK-NTSWFWBYSA-N	0	0	142.154	0.096	10	30		ACEERN
C=CC[C@@](N)(CF)C(=O)OC	39135574	166201407	/nfs/dbraw/zinc/20/14/07/166201407.db2.gz	MWXUYLPTRNHGDG-SSDOTTSWSA-N	0	0	161.176	0.403	10	30		ACEERN
C=CC[C@@](C)(C=O)N1CCOCC1	75576282	166201460	/nfs/dbraw/zinc/20/14/60/166201460.db2.gz	SYHJUCJYMLBNTD-JTQLQIEISA-N	0	0	183.251	0.852	10	30		ACEERN
C=CC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1	199483466	166201536	/nfs/dbraw/zinc/20/15/36/166201536.db2.gz	JMWRIQIIDLNILM-BQBZGAKWSA-N	0	0	155.197	0.625	10	30		ACEERN
C=CC[C@@H]1CCO[C@@H]1O	117415045	166201569	/nfs/dbraw/zinc/20/15/69/166201569.db2.gz	ZWWRNGMSLPQRIL-RQJHMYQMSA-N	0	0	128.171	0.917	10	30		ACEERN
C=CC[C@@H]1NC(=O)C=C1OC	39059458	166201639	/nfs/dbraw/zinc/20/16/39/166201639.db2.gz	JSFCDDMCLAIWQT-LURJTMIESA-N	0	0	153.181	0.591	10	30		ACEERN
C=CC[C@@]1(C)CC(=O)NC1=O	140383702	166201735	/nfs/dbraw/zinc/20/17/35/166201735.db2.gz	FFAGPLJMHVFYHM-QMMMGPOBSA-N	0	0	153.181	0.615	10	30		ACEERN
C=CC[C@H](C(C)=O)C(N)=O	34320101	166201808	/nfs/dbraw/zinc/20/18/08/166201808.db2.gz	ZWXXYNMBLWQRGX-ZCFIWIBFSA-N	0	0	141.170	0.253	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@H]2C[C@@H]12	18495320	166202093	/nfs/dbraw/zinc/20/20/93/166202093.db2.gz	JELUTQODZJMIEV-VQVTYTSYSA-N	0	0	137.182	0.697	10	30		ACEERN
C=CC[C@@]([NH3+])(CF)C(=O)[O-]	104583777	166202124	/nfs/dbraw/zinc/20/21/24/166202124.db2.gz	BVCZTVHSMGTGIG-ZCFIWIBFSA-N	0	0	147.149	0.314	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@@H]1C	34405817	166202148	/nfs/dbraw/zinc/20/21/48/166202148.db2.gz	WTTPHGXMVNBRLZ-RITPCOANSA-N	0	0	125.171	0.697	10	30		ACEERN
C=CC[C@@H]1OC(=O)C[C@@H]1C=O	205002919	166202177	/nfs/dbraw/zinc/20/21/77/166202177.db2.gz	NPFWGAMVDNJNCX-RQJHMYQMSA-N	0	0	154.165	0.693	10	30		ACEERN
C=CC[C@@H]1CNC(=S)O1	14680230	166202229	/nfs/dbraw/zinc/20/22/29/166202229.db2.gz	QEKDLBSHZCJKRO-RXMQYKEDSA-N	0	0	143.211	0.836	10	30	endogenous,in-man	ACEERN
C=CC[C@@H]1OC(=O)C(=C)[C@H]1O	39059502	166202283	/nfs/dbraw/zinc/20/22/83/166202283.db2.gz	DWDZTDOECCJPFU-NKWVEPMBSA-N	0	0	154.165	0.405	10	30		ACEERN
C=CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	199483450	166202323	/nfs/dbraw/zinc/20/23/23/166202323.db2.gz	JMWRIQIIDLNILM-NKWVEPMBSA-N	0	0	155.197	0.625	10	30		ACEERN
C=CC[C@@H]1OC(=O)[C@@H](C)OC1=O	39135190	166202333	/nfs/dbraw/zinc/20/23/33/166202333.db2.gz	MEJWTGVMNYEBMC-RITPCOANSA-N	0	0	170.164	0.420	10	30		ACEERN
C=CC[C@@H]1COC(=O)N1	32299425	166202337	/nfs/dbraw/zinc/20/23/37/166202337.db2.gz	QKVAJVLWNUNBOU-RXMQYKEDSA-N	0	0	127.143	0.671	10	30		ACEERN
C=CC[C@@H]1NC(=O)O[C@H]1OC	39089384	166202342	/nfs/dbraw/zinc/20/23/42/166202342.db2.gz	YJSDEBSVUFOHNI-NTSWFWBYSA-N	0	0	157.169	0.643	10	30		ACEERN
C=CC[C@@](C)(O)CC=O	34194368	166202356	/nfs/dbraw/zinc/20/23/56/166202356.db2.gz	XUKKRIIESROFAA-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@@H]1CNC1=O	40980265	166202376	/nfs/dbraw/zinc/20/23/76/166202376.db2.gz	XWLCLNCCEDQVSS-RXMQYKEDSA-N	0	0	111.144	0.309	10	30	in-vivo	ACEERN
C=CC[C@@H]1COC[C@@H](C(=O)OC)N1	204518083	166202377	/nfs/dbraw/zinc/20/23/77/166202377.db2.gz	LXQXQGIZXFLQJJ-SFYZADRCSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CC[C@@](C)(O)C(C)=O	36473522	166202393	/nfs/dbraw/zinc/20/23/93/166202393.db2.gz	SYQRQOOKHDEYLO-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@@H]1O[C@@H](O)C=CC1=O	205034680	166202394	/nfs/dbraw/zinc/20/23/94/166202394.db2.gz	MJJUMGYNZZRTOK-JGVFFNPUSA-N	0	0	154.165	0.405	10	30		ACEERN
C=CC[C@@](C)(O)C(=O)NC	39115825	166202458	/nfs/dbraw/zinc/20/24/58/166202458.db2.gz	KZXLYBBEGDFZQY-SSDOTTSWSA-N	0	0	143.186	0.060	10	30		ACEERN
C=CC[C@@]1(O)CCC(=O)N1C	39059642	166202470	/nfs/dbraw/zinc/20/24/70/166202470.db2.gz	GQODEXVGWVPFKR-MRVPVSSYSA-N	0	0	155.197	0.503	10	30		ACEERN
C=CC[C@@H]1OC(=O)[C@H](C)OC1=O	39135191	166202473	/nfs/dbraw/zinc/20/24/73/166202473.db2.gz	MEJWTGVMNYEBMC-WDSKDSINSA-N	0	0	170.164	0.420	10	30		ACEERN
C=CC[C@@](C)(C#N)CC(N)=O	17777307	166202474	/nfs/dbraw/zinc/20/24/74/166202474.db2.gz	CNOKBXFGUFGGJK-MRVPVSSYSA-N	0	0	152.197	0.968	10	30		ACEERN
C=CC[C@@H]1OC(=O)C[C@H]1C=O	39062519	166202476	/nfs/dbraw/zinc/20/24/76/166202476.db2.gz	NPFWGAMVDNJNCX-BQBZGAKWSA-N	0	0	154.165	0.693	10	30		ACEERN
C=CC[C@@H]1CNC(=O)C1	39094743	166202484	/nfs/dbraw/zinc/20/24/84/166202484.db2.gz	ZYSCVSMTKOHEMN-LURJTMIESA-N	0	0	125.171	0.699	10	30		ACEERN
C=CC[C@@H]1NC(=O)N(C)C1=O	34162739	166202492	/nfs/dbraw/zinc/20/24/92/166202492.db2.gz	TWAXWSYMTPUAIX-YFKPBYRVSA-N	0	0	154.169	0.113	10	30		ACEERN
C=CC[C@@]([NH3+])(CS)C(=O)[O-]	116119254	166202518	/nfs/dbraw/zinc/20/25/18/166202518.db2.gz	ZWLXPFHHSZFUPY-ZCFIWIBFSA-N	0	0	161.226	0.274	10	30		ACEERN
C=CC[C@@H]1COC[C@H](C(=O)OC)N1	204518097	166202522	/nfs/dbraw/zinc/20/25/22/166202522.db2.gz	LXQXQGIZXFLQJJ-HTQZYQBOSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CC[C@@H]1CCO[C@H]1O	117415043	166202531	/nfs/dbraw/zinc/20/25/31/166202531.db2.gz	ZWWRNGMSLPQRIL-RNFRBKRXSA-N	0	0	128.171	0.917	10	30		ACEERN
C=CC[C@@H]1O[C@H](O)C=CC1=O	205034696	166202553	/nfs/dbraw/zinc/20/25/53/166202553.db2.gz	MJJUMGYNZZRTOK-YUMQZZPRSA-N	0	0	154.165	0.405	10	30		ACEERN
C=CC[C@@](N)(C(=O)OC)C(F)(F)F	43464623	166202565	/nfs/dbraw/zinc/20/25/65/166202565.db2.gz	UEIBDBZZWCABAF-ZCFIWIBFSA-N	0	0	197.156	0.995	10	30		ACEERN
C=CC[C@@H]1CC[C@H](C(=O)OC)[NH2+]1	197908720	166202581	/nfs/dbraw/zinc/20/25/81/166202581.db2.gz	FQSPQHRWQMGKNA-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@H]1C	34405818	166202589	/nfs/dbraw/zinc/20/25/89/166202589.db2.gz	WTTPHGXMVNBRLZ-WDSKDSINSA-N	0	0	125.171	0.697	10	30		ACEERN
C=CC[C@H](O)CCOC	42436398	166203181	/nfs/dbraw/zinc/20/31/81/166203181.db2.gz	WKLQVULUPCVRNJ-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C=CC[C@H](N)c1nnc(C)o1	83339572	166203272	/nfs/dbraw/zinc/20/32/72/166203272.db2.gz	OIYQQTNPAXXSMT-LURJTMIESA-N	0	0	153.185	0.954	10	30		ACEERN
C=CC[C@H](O)[C@H](C)OC	36458542	166203369	/nfs/dbraw/zinc/20/33/69/166203369.db2.gz	WVXOVSPVBNBYBL-BQBZGAKWSA-N	0	0	130.187	0.958	10	30		ACEERN
C=CC[C@H](C=O)CO	75518756	166203478	/nfs/dbraw/zinc/20/34/78/166203478.db2.gz	HYTIKKSUBLCNND-ZCFIWIBFSA-N	0	0	114.144	0.370	10	30		ACEERN
C=CC[C@H](O)C(OC)OC	38522676	166203824	/nfs/dbraw/zinc/20/38/24/166203824.db2.gz	FIIWUWIGTWXXSP-LURJTMIESA-N	0	0	146.186	0.542	10	30		ACEERN
C=CC[C@H](O)C(C)=O	100080567	166203940	/nfs/dbraw/zinc/20/39/40/166203940.db2.gz	XQUYLAGLGAHCHT-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=CC[C@H](O)CC(C)=O	39068309	166203950	/nfs/dbraw/zinc/20/39/50/166203950.db2.gz	WCCYSLUQHIWNTP-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@H](O)COC	49672207	166203969	/nfs/dbraw/zinc/20/39/69/166203969.db2.gz	NMRJYJQELSXUPR-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C=CC[C@H]1CCO[C@H]1O	117415038	166204659	/nfs/dbraw/zinc/20/46/59/166204659.db2.gz	ZWWRNGMSLPQRIL-NKWVEPMBSA-N	0	0	128.171	0.917	10	30		ACEERN
C=CC[C@](C)(O)CC=O	34194370	166204681	/nfs/dbraw/zinc/20/46/81/166204681.db2.gz	XUKKRIIESROFAA-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@H]1C[C@@H](C(=O)OC)NC1=O	138020220	166204691	/nfs/dbraw/zinc/20/46/91/166204691.db2.gz	UWFIKNQUKDRFIC-BQBZGAKWSA-N	0	0	183.207	0.240	10	30		ACEERN
C=CC[C@H]1COC(=O)N1	43204642	166204707	/nfs/dbraw/zinc/20/47/07/166204707.db2.gz	QKVAJVLWNUNBOU-YFKPBYRVSA-N	0	0	127.143	0.671	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@H]1C	34405820	166204723	/nfs/dbraw/zinc/20/47/23/166204723.db2.gz	WTTPHGXMVNBRLZ-NTSWFWBYSA-N	0	0	125.171	0.697	10	30		ACEERN
C=CC[C@H]1CCC(=O)N1	34302764	166204733	/nfs/dbraw/zinc/20/47/33/166204733.db2.gz	MTQHQPMELNYAAW-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C=CC[C@]([NH3+])(CC)C(=O)OC	39057977	166204744	/nfs/dbraw/zinc/20/47/44/166204744.db2.gz	KXDLACMXFWCRDO-MRVPVSSYSA-N	0	0	157.213	0.843	10	30		ACEERN
C=CC[C@H]1CCO[C@@H]1O	117415040	166204755	/nfs/dbraw/zinc/20/47/55/166204755.db2.gz	ZWWRNGMSLPQRIL-BQBZGAKWSA-N	0	0	128.171	0.917	10	30		ACEERN
C=CC[C@H]1CCC(=O)NC1=O	1612018	166204763	/nfs/dbraw/zinc/20/47/63/166204763.db2.gz	ZKWJADOQOFDEIW-LURJTMIESA-N	0	0	153.181	0.615	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@@H]1C	34405819	166204778	/nfs/dbraw/zinc/20/47/78/166204778.db2.gz	WTTPHGXMVNBRLZ-PHDIDXHHSA-N	0	0	125.171	0.697	10	30		ACEERN
C=CC[C@]1(O)CCC(=O)N1C	39059644	166204780	/nfs/dbraw/zinc/20/47/80/166204780.db2.gz	GQODEXVGWVPFKR-QMMMGPOBSA-N	0	0	155.197	0.503	10	30		ACEERN
C=CC[C@](C)(C#N)CC(N)=O	17777310	166204801	/nfs/dbraw/zinc/20/48/01/166204801.db2.gz	CNOKBXFGUFGGJK-QMMMGPOBSA-N	0	0	152.197	0.968	10	30		ACEERN
C=CC[C@H]1OC(=O)C[C@H]1C=O	205002890	166204817	/nfs/dbraw/zinc/20/48/17/166204817.db2.gz	NPFWGAMVDNJNCX-NKWVEPMBSA-N	0	0	154.165	0.693	10	30		ACEERN
C=CC[C@H]1C=CC(=O)N1C(C)=O	45796516	166204821	/nfs/dbraw/zinc/20/48/21/166204821.db2.gz	FRQUKACJODCSIO-QMMMGPOBSA-N	0	0	165.192	0.876	10	30		ACEERN
C=CC[C@]([NH3+])(CS)C(=O)[O-]	39058223	166204873	/nfs/dbraw/zinc/20/48/73/166204873.db2.gz	ZWLXPFHHSZFUPY-LURJTMIESA-N	0	0	161.226	0.274	10	30		ACEERN
C=CC[C@H]1OC(=O)C[C@@H]1C=O	205002905	166204904	/nfs/dbraw/zinc/20/49/04/166204904.db2.gz	NPFWGAMVDNJNCX-RNFRBKRXSA-N	0	0	154.165	0.693	10	30		ACEERN
C=CC[C@H]1NC(=O)C=C1OC	39059457	166204928	/nfs/dbraw/zinc/20/49/28/166204928.db2.gz	JSFCDDMCLAIWQT-ZCFIWIBFSA-N	0	0	153.181	0.591	10	30		ACEERN
C=CC[C@H]1C(=O)OC[C@H]1O	39275564	166204947	/nfs/dbraw/zinc/20/49/47/166204947.db2.gz	VBOKVXPPAAIVAK-PHDIDXHHSA-N	0	0	142.154	0.096	10	30		ACEERN
C=CC[C@H]1C[NH2+]CC1=O	39094779	166204969	/nfs/dbraw/zinc/20/49/69/166204969.db2.gz	JMQVQJQSAVDXTE-LURJTMIESA-N	0	0	125.171	0.351	10	30		ACEERN
C=CC[C@H]1O[C@@H](O)C=CC1=O	39059528	166205005	/nfs/dbraw/zinc/20/50/05/166205005.db2.gz	MJJUMGYNZZRTOK-HTQZYQBOSA-N	0	0	154.165	0.405	10	30		ACEERN
C=CC[C@H]1CNC(=O)C1	39094741	166205013	/nfs/dbraw/zinc/20/50/13/166205013.db2.gz	ZYSCVSMTKOHEMN-ZCFIWIBFSA-N	0	0	125.171	0.699	10	30		ACEERN
C=CC[C@H]1C=CC[C@H](C(=O)[O-])[NH2+]1	209925619	166205025	/nfs/dbraw/zinc/20/50/25/166205025.db2.gz	CHYNKUAPXCHIAD-JGVFFNPUSA-N	0	0	167.208	0.934	10	30		ACEERN
C=CC[C@H]1COC[C@H](C(=O)OC)N1	204518071	166205106	/nfs/dbraw/zinc/20/51/06/166205106.db2.gz	LXQXQGIZXFLQJJ-JGVFFNPUSA-N	0	0	185.223	0.093	10	30		ACEERN
C=CC[C@H]1CNC1=O	40980267	166205128	/nfs/dbraw/zinc/20/51/28/166205128.db2.gz	XWLCLNCCEDQVSS-YFKPBYRVSA-N	0	0	111.144	0.309	10	30	in-vivo	ACEERN
C=CC[C@H]1CC[NH2+][C@@H]1C(=O)[O-]	5426726	166205252	/nfs/dbraw/zinc/20/52/52/166205252.db2.gz	TWPAYONCYJOPLY-BQBZGAKWSA-N	0	0	155.197	0.625	10	30		ACEERN
C=CC[C@H]1OC(=O)[C@H](C)OC1=O	39135189	166205466	/nfs/dbraw/zinc/20/54/66/166205466.db2.gz	MEJWTGVMNYEBMC-NTSWFWBYSA-N	0	0	170.164	0.420	10	30		ACEERN
C=CC[C@H]1NC(=O)N(C)C1=O	34162741	166205502	/nfs/dbraw/zinc/20/55/02/166205502.db2.gz	TWAXWSYMTPUAIX-RXMQYKEDSA-N	0	0	154.169	0.113	10	30		ACEERN
C=CC[C@H]1OC(=O)[C@@H](C)OC1=O	39135188	166205534	/nfs/dbraw/zinc/20/55/34/166205534.db2.gz	MEJWTGVMNYEBMC-PHDIDXHHSA-N	0	0	170.164	0.420	10	30		ACEERN
C=CC[C@H]1C=CC[C@@H](C(=O)[O-])[NH2+]1	39058600	166205594	/nfs/dbraw/zinc/20/55/94/166205594.db2.gz	CHYNKUAPXCHIAD-YUMQZZPRSA-N	0	0	167.208	0.934	10	30		ACEERN
C=CC[C@H]1C(=O)OC[C@@H]1O	39275568	166205609	/nfs/dbraw/zinc/20/56/09/166205609.db2.gz	VBOKVXPPAAIVAK-RITPCOANSA-N	0	0	142.154	0.096	10	30		ACEERN
C=CC[C@H]1O[C@H](O)C=CC1=O	39059529	166205724	/nfs/dbraw/zinc/20/57/24/166205724.db2.gz	MJJUMGYNZZRTOK-SFYZADRCSA-N	0	0	154.165	0.405	10	30		ACEERN
C=CC[C@](C)(O)C(C)=O	36473523	166205879	/nfs/dbraw/zinc/20/58/79/166205879.db2.gz	SYQRQOOKHDEYLO-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC[C@]1(C#N)CC[NH+]=C1N	39048360	166205942	/nfs/dbraw/zinc/20/59/42/166205942.db2.gz	VORSVYBMCQLGPJ-MRVPVSSYSA-N	0	0	149.197	0.833	10	30		ACEERN
C=CC[C@H]1CC(=O)N1C	39073855	166205949	/nfs/dbraw/zinc/20/59/49/166205949.db2.gz	WVIPUGKYHJJWBW-LURJTMIESA-N	0	0	125.171	0.793	10	30		ACEERN
C=CC[C@H]1C[NH2+]CCC1=O	36455626	166206075	/nfs/dbraw/zinc/20/60/75/166206075.db2.gz	DXANYQMPMWSQQQ-ZETCQYMHSA-N	0	0	139.198	0.741	10	30		ACEERN
C=CC[C@](N)(C(=O)OC)C(F)(F)F	43464622	166206077	/nfs/dbraw/zinc/20/60/77/166206077.db2.gz	UEIBDBZZWCABAF-LURJTMIESA-N	0	0	197.156	0.995	10	30		ACEERN
C=CC[C@H]1C[NH2+][C@@H](C(=O)[O-])C1	199483436	166206117	/nfs/dbraw/zinc/20/61/17/166206117.db2.gz	JMWRIQIIDLNILM-RNFRBKRXSA-N	0	0	155.197	0.625	10	30		ACEERN
C=CC[C@]1(C)CC(=O)NC1=O	196227115	166206125	/nfs/dbraw/zinc/20/61/25/166206125.db2.gz	FFAGPLJMHVFYHM-MRVPVSSYSA-N	0	0	153.181	0.615	10	30		ACEERN
C=CC[C@H]1CC(=O)N1	5157893	166206128	/nfs/dbraw/zinc/20/61/28/166206128.db2.gz	RNKLLZTVWHLOJG-YFKPBYRVSA-N	0	0	111.144	0.451	10	30		ACEERN
C=CCn1cc([N-]C(C)=O)[o+]n1	83251701	166207053	/nfs/dbraw/zinc/20/70/53/166207053.db2.gz	OICYYDUBRUGJNF-UHFFFAOYSA-O	0	0	168.176	0.107	10	30		ACEERN
C=CCc1c(C)[nH]c(=O)n(C)c1=O	33610310	166207084	/nfs/dbraw/zinc/20/70/84/166207084.db2.gz	IPJAPJKGXQNESJ-UHFFFAOYSA-N	0	0	180.207	0.111	10	30		ACEERN
C=CCc1cc(N)n(C)n1	34084793	166207092	/nfs/dbraw/zinc/20/70/92/166207092.db2.gz	GHDZFQSDNJFFON-UHFFFAOYSA-N	0	0	137.186	0.731	10	30		ACEERN
C=CCc1c(C)nc(NC)[nH]c1=O	25489107	166207234	/nfs/dbraw/zinc/20/72/34/166207234.db2.gz	AHJIFZZVVYCMPX-UHFFFAOYSA-N	0	0	179.223	0.849	10	30		ACEERN
C=CC[S@](=O)c1ccon1	39112985	166207245	/nfs/dbraw/zinc/20/72/45/166207245.db2.gz	RGJGFFGBVUKSEJ-SNVBAGLBSA-N	0	0	157.194	0.968	10	30		ACEERN
C=CC[S@@](=O)c1ccon1	39112984	166207270	/nfs/dbraw/zinc/20/72/70/166207270.db2.gz	RGJGFFGBVUKSEJ-JTQLQIEISA-N	0	0	157.194	0.968	10	30		ACEERN
C=CCn1c(N)c(C(N)=O)[nH]c1=S	75600620	166208129	/nfs/dbraw/zinc/20/81/29/166208129.db2.gz	ZVVCVMIIWQGWBY-UHFFFAOYSA-N	0	0	198.251	0.413	10	30		ACEERN
C=CCn1c(=O)[nH]cc(CCC)c1=O	141761951	166208159	/nfs/dbraw/zinc/20/81/59/166208159.db2.gz	CBLZUYLHLCLYMC-UHFFFAOYSA-N	0	0	194.234	0.675	10	30		ACEERN
C=CCc1cnc(C)[nH]c1=O	16997967	166208254	/nfs/dbraw/zinc/20/82/54/166208254.db2.gz	NACQVDDWDKZJEC-UHFFFAOYSA-N	0	0	150.181	0.807	10	30		ACEERN
C=CCn1ccc(N)nc1=O	75539138	166208288	/nfs/dbraw/zinc/20/82/88/166208288.db2.gz	DOHFGTRVSRFBNO-UHFFFAOYSA-N	0	0	151.169	0.012	10	30		ACEERN
C=CCc1noc(CN)n1	73640979	166208312	/nfs/dbraw/zinc/20/83/12/166208312.db2.gz	ZJEYUETZRFSGGW-UHFFFAOYSA-N	0	0	139.158	0.257	10	30		ACEERN
C=CCn1ccc(NC(C)=O)nc1=O	90750615	166208346	/nfs/dbraw/zinc/20/83/46/166208346.db2.gz	XWRNRLCYYSKFQB-UHFFFAOYSA-N	0	0	193.206	0.388	10	30		ACEERN
C=CCc1nonc1N	75412813	166208364	/nfs/dbraw/zinc/20/83/64/166208364.db2.gz	RGXQJRUOEDJDAH-UHFFFAOYSA-N	0	0	125.131	0.380	10	30		ACEERN
C=CCn1cc(C#N)c(N)n1	39038180	166208383	/nfs/dbraw/zinc/20/83/83/166208383.db2.gz	RTUCTYZZNCVGAO-UHFFFAOYSA-N	0	0	148.169	0.523	10	30		ACEERN
C=CCn1ccc(C=O)n1	76914658	166208385	/nfs/dbraw/zinc/20/83/85/166208385.db2.gz	FWKYQCTYVYGTMV-UHFFFAOYSA-N	0	0	136.154	0.882	10	30		ACEERN
C=CCn1cc(C#N)cn1	40544320	166208480	/nfs/dbraw/zinc/20/84/80/166208480.db2.gz	RTKFYEAZFSHTHP-UHFFFAOYSA-N	0	0	133.154	0.941	10	30		ACEERN
C=CCc1nnc(N)s1	39140556	166208510	/nfs/dbraw/zinc/20/85/10/166208510.db2.gz	YPBFGUUHDJTYAO-UHFFFAOYSA-N	0	0	141.199	0.849	10	30		ACEERN
C=CCn1cc(C(=O)OC)nn1	29127656	166208530	/nfs/dbraw/zinc/20/85/30/166208530.db2.gz	HYWMTZKFMDXFBC-UHFFFAOYSA-N	0	0	167.168	0.251	10	30		ACEERN
C=CCn1c(=O)cc(Cl)[nH]c1=O	39074828	166208563	/nfs/dbraw/zinc/20/85/63/166208563.db2.gz	FKNJRHRZTARNIS-UHFFFAOYSA-N	0	0	186.598	0.788	10	30		ACEERN
C=CCc1oc(CO)cc(=O)c1O	62719167	166208629	/nfs/dbraw/zinc/20/86/29/166208629.db2.gz	HKDBVVPFYRLFMJ-UHFFFAOYSA-N	0	0	182.175	0.566	10	30		ACEERN
C=CCn1cc[nH]c1=O	39325867	166208685	/nfs/dbraw/zinc/20/86/85/166208685.db2.gz	IFMYXEISCBSRJO-UHFFFAOYSA-N	0	0	124.143	0.362	10	30		ACEERN
C=CCn1ncc(C(=O)OC)n1	39058587	166209753	/nfs/dbraw/zinc/20/97/53/166209753.db2.gz	DEJUHSGLQBLNFE-UHFFFAOYSA-N	0	0	167.168	0.251	10	30		ACEERN
C=CCn1ncnc1C	5423621	166209868	/nfs/dbraw/zinc/20/98/68/166209868.db2.gz	KPHCIEHZIASXEO-UHFFFAOYSA-N	0	0	123.159	0.773	10	30		ACEERN
C=CCn1nnc(C=O)c1C	62288642	166210385	/nfs/dbraw/zinc/21/03/85/166210385.db2.gz	NHIOVSNDHFGBNF-UHFFFAOYSA-N	0	0	151.169	0.585	10	30		ACEERN
C=CCn1ccn(C)c1=O	34448209	166210453	/nfs/dbraw/zinc/21/04/53/166210453.db2.gz	SAKBOXHFHUFRTB-UHFFFAOYSA-N	0	0	138.170	0.373	10	30		ACEERN
C=CCn1ncc(C(C)=O)n1	39069531	166210549	/nfs/dbraw/zinc/21/05/49/166210549.db2.gz	FSAWENJTJYCGBN-UHFFFAOYSA-N	0	0	151.169	0.667	10	30		ACEERN
C=CCn1nnc(CO)c1C	62288639	166210554	/nfs/dbraw/zinc/21/05/54/166210554.db2.gz	OJQGRTHHCUTGQI-UHFFFAOYSA-N	0	0	153.185	0.265	10	30		ACEERN
C=CCn1ccnc1C=O	39078218	166210578	/nfs/dbraw/zinc/21/05/78/166210578.db2.gz	RSFGPQUOSRUFGU-UHFFFAOYSA-N	0	0	136.154	0.882	10	30		ACEERN
C=CCn1cnnc1	39123479	166210589	/nfs/dbraw/zinc/21/05/89/166210589.db2.gz	IGTRXABPOYZWRR-UHFFFAOYSA-N	0	0	109.132	0.464	10	30		ACEERN
C=CCn1nc(C)c(=O)[nH]c1=S	85503	166210591	/nfs/dbraw/zinc/21/05/91/166210591.db2.gz	YFXKNHOOTWCKDQ-UHFFFAOYSA-N	0	0	183.236	0.795	10	30		ACEERN
C=CCn1nnc(C(C)=O)c1C	62288633	166210600	/nfs/dbraw/zinc/21/06/00/166210600.db2.gz	BYIGAEPVRVDXSB-UHFFFAOYSA-N	0	0	165.196	0.975	10	30		ACEERN
C=CCn1nnc(C#N)c1CC	62288645	166210617	/nfs/dbraw/zinc/21/06/17/166210617.db2.gz	POFHMAXNXKRUCG-UHFFFAOYSA-N	0	0	162.196	0.898	10	30		ACEERN
C=CCn1cnc(C[C@@H]([NH3+])C(=O)[O-])c1	13215136	166210663	/nfs/dbraw/zinc/21/06/63/166210663.db2.gz	QRCPOJZXZHHTLH-MRVPVSSYSA-N	0	0	195.222	0.024	10	30		ACEERN
C=CCn1nc(N)nc1SC	34592497	166210724	/nfs/dbraw/zinc/21/07/24/166210724.db2.gz	AIHXVOVJJVPAGU-UHFFFAOYSA-N	0	0	170.241	0.768	10	30		ACEERN
C=CCn1nc(SC)nc1N	34592496	166210730	/nfs/dbraw/zinc/21/07/30/166210730.db2.gz	KDDFCPGYHDSQNS-UHFFFAOYSA-N	0	0	170.241	0.768	10	30		ACEERN
C=CCn1cnnc1C	39073628	166210753	/nfs/dbraw/zinc/21/07/53/166210753.db2.gz	ODVHLZMLJGGNPC-UHFFFAOYSA-N	0	0	123.159	0.773	10	30		ACEERN
C=CCn1cnc(C[C@H]([NH3+])C(=O)[O-])c1	5500468	166210781	/nfs/dbraw/zinc/21/07/81/166210781.db2.gz	QRCPOJZXZHHTLH-QMMMGPOBSA-N	0	0	195.222	0.024	10	30		ACEERN
C=CCn1cnc(C#N)c1N	38804965	166210815	/nfs/dbraw/zinc/21/08/15/166210815.db2.gz	VRUWMPCULJWQJV-UHFFFAOYSA-N	0	0	148.169	0.523	10	30		ACEERN
C=CN1CCC(=C)C1=O	39094649	166210817	/nfs/dbraw/zinc/21/08/17/166210817.db2.gz	DXRUBMQGOIVOKF-UHFFFAOYSA-N	0	0	123.155	0.918	10	30		ACEERN
C=CCn1cnc(N)c1C#N	75538148	166210845	/nfs/dbraw/zinc/21/08/45/166210845.db2.gz	ZCTMAEDKDWHDHO-UHFFFAOYSA-N	0	0	148.169	0.523	10	30		ACEERN
C=CCn1ccnc1S(C)(=O)=O	58520478	166210866	/nfs/dbraw/zinc/21/08/66/166210866.db2.gz	BSZMDHGOZFAOFQ-UHFFFAOYSA-N	0	0	186.236	0.473	10	30		ACEERN
C=CCn1nnc(C#N)c1C	62288640	166210924	/nfs/dbraw/zinc/21/09/24/166210924.db2.gz	PCBUNYBEKWVYDX-UHFFFAOYSA-N	0	0	148.169	0.644	10	30		ACEERN
C=CCn1cnc(C(=O)OCC)c1N	44590748	166210934	/nfs/dbraw/zinc/21/09/34/166210934.db2.gz	ACQKKRABRJXDNM-UHFFFAOYSA-N	0	0	195.222	0.828	10	30		ACEERN
C=CCn1cnc(C=O)c1	75525159	166211063	/nfs/dbraw/zinc/21/10/63/166211063.db2.gz	JTHDSQTVTRRLSJ-UHFFFAOYSA-N	0	0	136.154	0.882	10	30		ACEERN
C=CS(=O)(=O)OC	2577046	166211355	/nfs/dbraw/zinc/21/13/55/166211355.db2.gz	OIGSXRLVIQGTAV-UHFFFAOYSA-N	0	0	122.145	0.106	10	30		ACEERN
C=CS(=O)(=O)c1cc(C#N)ccn1	35322423	166211835	/nfs/dbraw/zinc/21/18/35/166211835.db2.gz	KARWXPNCDVRCKM-UHFFFAOYSA-N	0	0	194.215	0.870	10	30		ACEERN
C=CS(=O)(=O)OC(C)C	39192970	166212018	/nfs/dbraw/zinc/21/20/18/166212018.db2.gz	QIJZEQVWUHGZTD-UHFFFAOYSA-N	0	0	150.199	0.885	10	30		ACEERN
C=CS(=O)(=O)OCC	5650823	166212032	/nfs/dbraw/zinc/21/20/32/166212032.db2.gz	MWFJXRUUPWIALU-UHFFFAOYSA-N	0	0	136.172	0.496	10	30		ACEERN
C=COC1=CC(=O)C=CC1=O	100301698	166212054	/nfs/dbraw/zinc/21/20/54/166212054.db2.gz	XFEXHYJXJSDOFE-UHFFFAOYSA-N	0	0	150.133	0.738	10	30		ACEERN
C=CS(=O)(=O)c1ncccc1C#N	35322433	166212240	/nfs/dbraw/zinc/21/22/40/166212240.db2.gz	AYXANZNPMOELSW-UHFFFAOYSA-N	0	0	194.215	0.870	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1(C)COC1	306147875	166212642	/nfs/dbraw/zinc/21/26/42/166212642.db2.gz	ABPPCTOFQOBGQP-SSDOTTSWSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@@H](C)N(C)CC(=O)OC	49612987	166212647	/nfs/dbraw/zinc/21/26/47/166212647.db2.gz	PNJBHNITEBBYOH-SSDOTTSWSA-N	0	0	157.213	0.666	10	30		ACEERN
C=C[C@@H](C)NC(=O)Nc1cn(C)nn1	335716789	166212687	/nfs/dbraw/zinc/21/26/87/166212687.db2.gz	XQDIQEFMDMQXAW-ZCFIWIBFSA-N	0	0	195.226	0.511	10	30		ACEERN
C=C[C@@H](C)[N@H+](CC)CC(=O)[O-]	52143642	166212862	/nfs/dbraw/zinc/21/28/62/166212862.db2.gz	NQIRCXXOLUVOHN-SSDOTTSWSA-N	0	0	157.213	0.967	10	30		ACEERN
C=C[C@@H](C)[N@H+](C)CC(=O)[O-]	52143489	166212887	/nfs/dbraw/zinc/21/28/87/166212887.db2.gz	VIVNTNYDHHFKDV-ZCFIWIBFSA-N	0	0	143.186	0.577	10	30		ACEERN
C=C[C@@H](C)[C@@](C)([NH3+])C(=O)[O-]	39072806	166212891	/nfs/dbraw/zinc/21/28/91/166212891.db2.gz	BCHZKCAFJRHGRL-IYSWYEEDSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C[C@@H](CC=O)OC	75518705	166212923	/nfs/dbraw/zinc/21/29/23/166212923.db2.gz	KCXGTQGPGICXLG-LURJTMIESA-N	0	0	114.144	0.776	10	30		ACEERN
C=C[C@@H](C[NH3+])CC(=O)[O-]	26577992	166212930	/nfs/dbraw/zinc/21/29/30/166212930.db2.gz	DAJGLEIKPLTIMG-RXMQYKEDSA-N	0	0	129.159	0.222	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@H](C)C(=O)[O-]	52143474	166212931	/nfs/dbraw/zinc/21/29/31/166212931.db2.gz	YGXYZYNZLKUCKZ-PHDIDXHHSA-N	0	0	143.186	0.624	10	30		ACEERN
C=C[C@@H](C)[NH+]1CCN(CC(=O)[O-])CC1	52143514	166212936	/nfs/dbraw/zinc/21/29/36/166212936.db2.gz	COQBXELUTMLIDS-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
C=C[C@@H](C)OC(=O)C(C)=O	39069156	166212938	/nfs/dbraw/zinc/21/29/38/166212938.db2.gz	ZFUQHIBURURUNI-RXMQYKEDSA-N	0	0	142.154	0.693	10	30		ACEERN
C=C[C@@H](C)[NH2+]CC(=O)[O-]	52143459	166212941	/nfs/dbraw/zinc/21/29/41/166212941.db2.gz	OBXYPOKCYNFRGU-RXMQYKEDSA-N	0	0	129.159	0.235	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CC[C@H](C(=O)[O-])C1	62133292	166212951	/nfs/dbraw/zinc/21/29/51/166212951.db2.gz	HQRWGKGFRBFANV-SFYZADRCSA-N	0	0	169.224	0.967	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@H](C)O	34787270	166213019	/nfs/dbraw/zinc/21/30/19/166213019.db2.gz	URWZCRABWPAGFC-RITPCOANSA-N	0	0	144.170	0.485	10	30		ACEERN
C=C[C@@H](C)[N@H+](C)[C@@H](C)C(=O)[O-]	54067560	166213021	/nfs/dbraw/zinc/21/30/21/166213021.db2.gz	BZVQWFJMNVMEFO-RQJHMYQMSA-N	0	0	157.213	0.966	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@@H](C)C(=O)[O-]	52143469	166213037	/nfs/dbraw/zinc/21/30/37/166213037.db2.gz	YGXYZYNZLKUCKZ-RITPCOANSA-N	0	0	143.186	0.624	10	30		ACEERN
C=C[C@@H](C)[C@](C)([NH3+])C(=O)[O-]	39072785	166213039	/nfs/dbraw/zinc/21/30/39/166213039.db2.gz	BCHZKCAFJRHGRL-VDTYLAMSSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C[C@@H](C)[N@H+](CCOC)CC(=O)[O-]	52143672	166213040	/nfs/dbraw/zinc/21/30/40/166213040.db2.gz	HXYKCMRUVQBNNW-MRVPVSSYSA-N	0	0	187.239	0.594	10	30		ACEERN
C=C[C@@H](C)NC(C)=O	39264285	166213049	/nfs/dbraw/zinc/21/30/49/166213049.db2.gz	PXZJKQBKBOBVEE-RXMQYKEDSA-N	0	0	113.160	0.697	10	30		ACEERN
C=C[C@@H](C)[N@H+](C)CCC(=O)[O-]	52143636	166213109	/nfs/dbraw/zinc/21/31/09/166213109.db2.gz	HZFCCMRQYAQGBX-SSDOTTSWSA-N	0	0	157.213	0.967	10	30		ACEERN
C=C[C@@H](C)[NH2+]CCC(=O)[O-]	52143464	166213115	/nfs/dbraw/zinc/21/31/15/166213115.db2.gz	AKWYGAGPHMAOFO-ZCFIWIBFSA-N	0	0	143.186	0.625	10	30		ACEERN
C=C[C@@H](C)[C@@H]1CC(=O)N1	104700821	166213117	/nfs/dbraw/zinc/21/31/17/166213117.db2.gz	SICYXCMPEYHKDE-RITPCOANSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1CCOC1	306528693	166213134	/nfs/dbraw/zinc/21/31/34/166213134.db2.gz	CDBASUHLENYSFV-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1CCOC1	306528698	166213173	/nfs/dbraw/zinc/21/31/73/166213173.db2.gz	CDBASUHLENYSFV-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@@H](C)O[C@H]1CC(=O)N1	39038135	166213176	/nfs/dbraw/zinc/21/31/76/166213176.db2.gz	BHVSUCKBMSTAMM-VDTYLAMSSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@@H](C)NC=O	34079384	166213203	/nfs/dbraw/zinc/21/32/03/166213203.db2.gz	UFSYJXKNHBJMHZ-RXMQYKEDSA-N	0	0	99.133	0.307	10	30		ACEERN
C=C[C@@H](C)[C@H]1CC(=O)N1	104725822	166213255	/nfs/dbraw/zinc/21/32/55/166213255.db2.gz	SICYXCMPEYHKDE-PHDIDXHHSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@@H](C)O[C@@H]1CC(=O)N1	39038133	166213288	/nfs/dbraw/zinc/21/32/88/166213288.db2.gz	BHVSUCKBMSTAMM-IYSWYEEDSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@@H](C)OC(=O)[C@@H](C)O	36447860	166213323	/nfs/dbraw/zinc/21/33/23/166213323.db2.gz	URWZCRABWPAGFC-PHDIDXHHSA-N	0	0	144.170	0.485	10	30		ACEERN
C=C[C@@H]1CN(C(C)=O)C(=S)O1	39069437	166214247	/nfs/dbraw/zinc/21/42/47/166214247.db2.gz	FETBARSEZZUVBE-ZCFIWIBFSA-N	0	0	171.221	0.705	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@@H](C(=O)[O-])C(C)C	205131728	166214275	/nfs/dbraw/zinc/21/42/75/166214275.db2.gz	UKWXGBZWYMGFTJ-JGVFFNPUSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]1C[NH2+]CC[C@@H]1CC(=O)[O-]	38220463	166214317	/nfs/dbraw/zinc/21/43/17/166214317.db2.gz	LIVUROBUFZRFQU-HTQZYQBOSA-N	0	0	169.224	0.873	10	30		ACEERN
C=C[C@@H]1C(=O)N[C@@H](C(C)C)[C@@H]1O	39104325	166214332	/nfs/dbraw/zinc/21/43/32/166214332.db2.gz	PUQSLHVILZJUQQ-BIIVOSGPSA-N	0	0	169.224	0.304	10	30		ACEERN
C=C[C@@H]1CNC(=O)S1	33506301	166214383	/nfs/dbraw/zinc/21/43/83/166214383.db2.gz	JJKPQDFLJFVJKO-SCSAIBSYSA-N	0	0	129.184	0.997	10	30		ACEERN
C=C[C@@H](CO)OCC	2512352	166214513	/nfs/dbraw/zinc/21/45/13/166214513.db2.gz	QDHSRSQZYZLBKM-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C=C[C@@H]1CC(=O)N1C	5064114	166214535	/nfs/dbraw/zinc/21/45/35/166214535.db2.gz	WXLQTNTUZDCKMP-RXMQYKEDSA-N	0	0	111.144	0.403	10	30		ACEERN
C=C[C@@H]1C[NH2+]CC[C@H]1CC(=O)[O-]	39205774	166214886	/nfs/dbraw/zinc/21/48/86/166214886.db2.gz	LIVUROBUFZRFQU-SFYZADRCSA-N	0	0	169.224	0.873	10	30		ACEERN
C=C[C@@H](O)C#CCOC	37632132	166214912	/nfs/dbraw/zinc/21/49/12/166214912.db2.gz	JFQDWOUQJNNXNG-SSDOTTSWSA-N	0	0	126.155	0.183	10	30		ACEERN
C=C[C@@H]1CC[C@H](C(=O)OCC)N1	75557761	166214947	/nfs/dbraw/zinc/21/49/47/166214947.db2.gz	ZAOGTANDWGQXED-HTQZYQBOSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@@H](N)C(=O)OCC	39275095	166214950	/nfs/dbraw/zinc/21/49/50/166214950.db2.gz	XXEVQMSAXADBPP-RXMQYKEDSA-N	0	0	129.159	0.063	10	30		ACEERN
C=C[C@@H]1CCC(=O)N1C(C)=O	39069937	166215037	/nfs/dbraw/zinc/21/50/37/166215037.db2.gz	OFKWJEPWMFSKGN-SSDOTTSWSA-N	0	0	153.181	0.710	10	30		ACEERN
C=C[C@@H]1CC[C@@H](C(=O)OCC)N1	34115495	166215044	/nfs/dbraw/zinc/21/50/44/166215044.db2.gz	ZAOGTANDWGQXED-SFYZADRCSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@@H]1CC(C(C)=O)=NO1	39068923	166215050	/nfs/dbraw/zinc/21/50/50/166215050.db2.gz	PIZCAZUBHGQJOD-ZCFIWIBFSA-N	0	0	139.154	0.906	10	30		ACEERN
C=C[C@@H](O)C[NH2+][C@@H](C(=O)[O-])C(C)C	205131668	166215059	/nfs/dbraw/zinc/21/50/59/166215059.db2.gz	JKTAZDIARLXYPE-HTQZYQBOSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H](O)C[NH2+][C@H](C(=O)[O-])C(C)C	200371101	166215096	/nfs/dbraw/zinc/21/50/96/166215096.db2.gz	JKTAZDIARLXYPE-SFYZADRCSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]1CCC(=O)N1CCO	38582503	166215115	/nfs/dbraw/zinc/21/51/15/166215115.db2.gz	SFDAOCGEDZVKRZ-SSDOTTSWSA-N	0	0	155.197	0.156	10	30		ACEERN
C=C[C@@H]1CC[C@@H](O)[C@H](OC=O)C1	39089676	166215134	/nfs/dbraw/zinc/21/51/34/166215134.db2.gz	QBLCJDCNKCPHHB-IWSPIJDZSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C[C@@H]1CNCC(=O)C1	72231492	166215159	/nfs/dbraw/zinc/21/51/59/166215159.db2.gz	GAGOOLQYAQOYJU-LURJTMIESA-N	0	0	125.171	0.351	10	30		ACEERN
C=C[C@@H]1CC[C@H](CO)O1	104845346	166215164	/nfs/dbraw/zinc/21/51/64/166215164.db2.gz	KBCPCIDYIKJEOR-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@@H](O)C(OC)OC	38665132	166215180	/nfs/dbraw/zinc/21/51/80/166215180.db2.gz	KJOFBUHHSFLXAJ-RXMQYKEDSA-N	0	0	132.159	0.152	10	30		ACEERN
C=C[C@@H]1CC[C@H](O)[C@H](OC=O)C1	39089674	166215190	/nfs/dbraw/zinc/21/51/90/166215190.db2.gz	QBLCJDCNKCPHHB-HRDYMLBCSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C[C@@H]([NH3+])/C=C/C(=O)[O-]	75522403	166215195	/nfs/dbraw/zinc/21/51/95/166215195.db2.gz	ULEJSYZOLPJROT-QLSVQJPWSA-N	0	0	127.143	0.141	10	30		ACEERN
C=C[C@@H]1C(=O)N[C@H](C(C)C)[C@@H]1O	210216459	166215226	/nfs/dbraw/zinc/21/52/26/166215226.db2.gz	PUQSLHVILZJUQQ-XLPZGREQSA-N	0	0	169.224	0.304	10	30		ACEERN
C=C[C@@H](O)[C@@H](O)c1ccco1	96336196	166215243	/nfs/dbraw/zinc/21/52/43/166215243.db2.gz	UQNJBWQPPSRBDL-HTRCEHHLSA-N	0	0	154.165	0.860	10	30		ACEERN
C=C[C@@H]1CC[C@H](C(=O)OC)N1	198598710	166215272	/nfs/dbraw/zinc/21/52/72/166215272.db2.gz	JWXSBIOUYKUTEH-RNFRBKRXSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@@H]1CC[C@@H](CO)O1	104845352	166215275	/nfs/dbraw/zinc/21/52/75/166215275.db2.gz	KBCPCIDYIKJEOR-RQJHMYQMSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@@H]1C(=O)N[C@@H](C(C)C)[C@H]1O	39104326	166215301	/nfs/dbraw/zinc/21/53/01/166215301.db2.gz	PUQSLHVILZJUQQ-FXQIFTODSA-N	0	0	169.224	0.304	10	30		ACEERN
C=C[C@@H]1CCNC1=O	81145124	166215325	/nfs/dbraw/zinc/21/53/25/166215325.db2.gz	PAWGAIPTLBIYRS-RXMQYKEDSA-N	0	0	111.144	0.309	10	30		ACEERN
C=C[C@@H](CO)n1ccnc1	39078448	166215355	/nfs/dbraw/zinc/21/53/55/166215355.db2.gz	MGDSUMIIKNQCBW-ZETCQYMHSA-N	0	0	138.170	0.603	10	30		ACEERN
C=C[C@@H]1CC[C@H](OC=O)[C@H](O)C1	39089678	166215374	/nfs/dbraw/zinc/21/53/74/166215374.db2.gz	YJWNLIAMRIUWFT-HLTSFMKQSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C[C@@H]1COC(=O)C1C=O	100208422	166215375	/nfs/dbraw/zinc/21/53/75/166215375.db2.gz	IATXURSJMFUXDV-NSHLVMESSA-N	0	0	140.138	0.787	10	30		ACEERN
C=C[C@@H](O)C#CC#C/C=C/CO	13433356	166215416	/nfs/dbraw/zinc/21/54/16/166215416.db2.gz	BAULTANCNGCCJT-BREXMAIKSA-N	0	0	162.188	0.089	10	30		ACEERN
C=C[C@@H](CO)[NH2+][C@H](C(=O)[O-])C(C)C	200522015	166215428	/nfs/dbraw/zinc/21/54/28/166215428.db2.gz	UKWXGBZWYMGFTJ-YUMQZZPRSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@@H]1CCCC(=O)N1	39095823	166215438	/nfs/dbraw/zinc/21/54/38/166215438.db2.gz	PHTBAFVXOHHDBZ-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
C=C[C@@H]1CC[C@@H](OC=O)[C@H](O)C1	39089680	166215443	/nfs/dbraw/zinc/21/54/43/166215443.db2.gz	YJWNLIAMRIUWFT-IWSPIJDZSA-N	0	0	170.208	0.875	10	30		ACEERN
C=C[C@@H](O)[C@H](O)c1ccco1	34545651	166215447	/nfs/dbraw/zinc/21/54/47/166215447.db2.gz	UQNJBWQPPSRBDL-SVRRBLITSA-N	0	0	154.165	0.860	10	30		ACEERN
C=C[C@@H]1NC(=O)C1(C)C	34266203	166215532	/nfs/dbraw/zinc/21/55/32/166215532.db2.gz	HIJRHSXFZMRWJX-YFKPBYRVSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@@H]1C[C@]1(C#N)C(=O)OC	39087648	166215636	/nfs/dbraw/zinc/21/56/36/166215636.db2.gz	GSLOQSICLLNPJE-HTRCEHHLSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@@H]1C[C@H]1C(=O)N(C)C	39063754	166215765	/nfs/dbraw/zinc/21/57/65/166215765.db2.gz	RTPFVWHRWXHOIA-RNFRBKRXSA-N	0	0	139.198	0.897	10	30		ACEERN
C=C[C@@H]1C[C@H](C(C)=O)C(=O)O1	37624930	166215782	/nfs/dbraw/zinc/21/57/82/166215782.db2.gz	UVCOYLPXDIFHJX-RNFRBKRXSA-N	0	0	154.165	0.693	10	30		ACEERN
C=C[C@@H]1C[C@@H](C(=O)OCC)C(=O)O1	4202610	166215811	/nfs/dbraw/zinc/21/58/11/166215811.db2.gz	GNWVYSGIMJKWCD-RQJHMYQMSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@@H]1CSC(=O)N1	104611982	166215821	/nfs/dbraw/zinc/21/58/21/166215821.db2.gz	XKAMVCOIBHOLEH-SCSAIBSYSA-N	0	0	129.184	0.997	10	30		ACEERN
C=C[C@@H]1C[C@@]1(C#N)C(=O)OC	39087647	166215879	/nfs/dbraw/zinc/21/58/79/166215879.db2.gz	GSLOQSICLLNPJE-SVRRBLITSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@@H]1NC(C)=C(C(C)=O)N1	100044327	166215964	/nfs/dbraw/zinc/21/59/64/166215964.db2.gz	CQTURIQZQNBXMV-SSDOTTSWSA-N	0	0	152.197	0.512	10	30		ACEERN
C=C[C@@H]1C[C@H](O)CO1	104845334	166216043	/nfs/dbraw/zinc/21/60/43/166216043.db2.gz	IPLBCSKZQGAJAW-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
C=C[C@@H]1C[C@@H](O)CO1	104845339	166216084	/nfs/dbraw/zinc/21/60/84/166216084.db2.gz	IPLBCSKZQGAJAW-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
C=C[C@@H]1C[C@@H]1C(=O)N(C)C	39063756	166216107	/nfs/dbraw/zinc/21/61/07/166216107.db2.gz	RTPFVWHRWXHOIA-RQJHMYQMSA-N	0	0	139.198	0.897	10	30		ACEERN
C=C[C@@H]1C[C@H](C(=O)OCC)C(=O)O1	1433153	166216165	/nfs/dbraw/zinc/21/61/65/166216165.db2.gz	GNWVYSGIMJKWCD-RNFRBKRXSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@@H]1C[C@@H](C(C)=O)C(=O)O1	37624929	166216189	/nfs/dbraw/zinc/21/61/89/166216189.db2.gz	UVCOYLPXDIFHJX-RQJHMYQMSA-N	0	0	154.165	0.693	10	30		ACEERN
C=C[C@@H]1NCCC1=O	34130087	166216283	/nfs/dbraw/zinc/21/62/83/166216283.db2.gz	XPBDLXMCPVKUGR-YFKPBYRVSA-N	0	0	111.144	0.103	10	30		ACEERN
C=C[C@@H]1NC(C)(C)C(=O)O1	34617636	166216387	/nfs/dbraw/zinc/21/63/87/166216387.db2.gz	HYCHVPWNJCXMHY-RXMQYKEDSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@@H]1C[C@H]([NH3+])[C@H](C(=O)[O-])C1	27440726	166216527	/nfs/dbraw/zinc/21/65/27/166216527.db2.gz	WDMDEGIRDMDAFZ-XVMARJQXSA-N	0	0	155.197	0.611	10	30		ACEERN
C=C[C@H](C)OC(=O)C(C)=O	39069155	166216622	/nfs/dbraw/zinc/21/66/22/166216622.db2.gz	ZFUQHIBURURUNI-YFKPBYRVSA-N	0	0	142.154	0.693	10	30		ACEERN
C=C[C@@]12COC(=O)[C@]1(C(C)=O)C2	39071995	166216657	/nfs/dbraw/zinc/21/66/57/166216657.db2.gz	NNIFKRMDGZGSAR-RKDXNWHRSA-N	0	0	166.176	0.695	10	30		ACEERN
C=C[C@H](C)NC(=O)C1(C)COC1	306147876	166216886	/nfs/dbraw/zinc/21/68/86/166216886.db2.gz	ABPPCTOFQOBGQP-ZETCQYMHSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@H](C)NC(C)=O	39264283	166216895	/nfs/dbraw/zinc/21/68/95/166216895.db2.gz	PXZJKQBKBOBVEE-YFKPBYRVSA-N	0	0	113.160	0.697	10	30		ACEERN
C=C[C@H](C)[NH2+]CCC(=O)[O-]	52143462	166216991	/nfs/dbraw/zinc/21/69/91/166216991.db2.gz	AKWYGAGPHMAOFO-LURJTMIESA-N	0	0	143.186	0.625	10	30		ACEERN
C=C[C@H](C)[N@H+](C)CCC(=O)[O-]	52143634	166217011	/nfs/dbraw/zinc/21/70/11/166217011.db2.gz	HZFCCMRQYAQGBX-ZETCQYMHSA-N	0	0	157.213	0.967	10	30		ACEERN
C=C[C@H](C)[N@H+](C)CC(=O)[O-]	52143486	166217116	/nfs/dbraw/zinc/21/71/16/166217116.db2.gz	VIVNTNYDHHFKDV-LURJTMIESA-N	0	0	143.186	0.577	10	30		ACEERN
C[C@@H](CCO)Nc1cnc(C#N)cn1	133289975	343915393	/nfs/dbraw/zinc/91/53/93/343915393.db2.gz	YYXPTTIKQQZNLG-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
C=C[C@H](C)[N@H+](C)[C@@H](C)C(=O)[O-]	54067558	166217419	/nfs/dbraw/zinc/21/74/19/166217419.db2.gz	BZVQWFJMNVMEFO-BQBZGAKWSA-N	0	0	157.213	0.966	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CC[C@H](C(=O)[O-])C1	62133291	166217481	/nfs/dbraw/zinc/21/74/81/166217481.db2.gz	HQRWGKGFRBFANV-YUMQZZPRSA-N	0	0	169.224	0.967	10	30		ACEERN
C=C[C@H](C)[NH2+]CC(=O)[O-]	52143456	166217499	/nfs/dbraw/zinc/21/74/99/166217499.db2.gz	OBXYPOKCYNFRGU-YFKPBYRVSA-N	0	0	129.159	0.235	10	30		ACEERN
C=C[C@H](C)O[C@@H]1CC(=O)N1	39038132	166217633	/nfs/dbraw/zinc/21/76/33/166217633.db2.gz	BHVSUCKBMSTAMM-CAHLUQPWSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@H](C)NC(=O)Nc1cn(C)nn1	335716788	166217665	/nfs/dbraw/zinc/21/76/65/166217665.db2.gz	XQDIQEFMDMQXAW-LURJTMIESA-N	0	0	195.226	0.511	10	30		ACEERN
C=C[C@@]1(O)C=C(Cl)C(=O)C1	39125688	166217718	/nfs/dbraw/zinc/21/77/18/166217718.db2.gz	MKCMATGUPKDNOS-SSDOTTSWSA-N	0	0	158.584	0.999	10	30		ACEERN
C=C[C@H](C)[N@H+](CC)CC(=O)[O-]	52143639	166217726	/nfs/dbraw/zinc/21/77/26/166217726.db2.gz	NQIRCXXOLUVOHN-ZETCQYMHSA-N	0	0	157.213	0.967	10	30		ACEERN
C=C[C@H](C)[NH+]1CCN(CC(=O)[O-])CC1	52143512	166217818	/nfs/dbraw/zinc/21/78/18/166217818.db2.gz	COQBXELUTMLIDS-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@@H](C)O	36447859	166217847	/nfs/dbraw/zinc/21/78/47/166217847.db2.gz	URWZCRABWPAGFC-NTSWFWBYSA-N	0	0	144.170	0.485	10	30		ACEERN
C=C[C@H](C)C(N)=O	34236173	166217849	/nfs/dbraw/zinc/21/78/49/166217849.db2.gz	JDBWESWWTKTKOL-BYPYZUCNSA-N	0	0	99.133	0.294	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCOC1	306528696	166217898	/nfs/dbraw/zinc/21/78/98/166217898.db2.gz	CDBASUHLENYSFV-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@H](C)[NH2+][C@@H](C)C(=O)[O-]	52143466	166217917	/nfs/dbraw/zinc/21/79/17/166217917.db2.gz	YGXYZYNZLKUCKZ-WDSKDSINSA-N	0	0	143.186	0.624	10	30		ACEERN
C=C[C@H](C)[N@H+](CCOC)CC(=O)[O-]	52143670	166217929	/nfs/dbraw/zinc/21/79/29/166217929.db2.gz	HXYKCMRUVQBNNW-QMMMGPOBSA-N	0	0	187.239	0.594	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCOC1	306528701	166217941	/nfs/dbraw/zinc/21/79/41/166217941.db2.gz	CDBASUHLENYSFV-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H](C)O	34787267	166217944	/nfs/dbraw/zinc/21/79/44/166217944.db2.gz	URWZCRABWPAGFC-WDSKDSINSA-N	0	0	144.170	0.485	10	30		ACEERN
C=C[C@H](C)NC=O	34079383	166217990	/nfs/dbraw/zinc/21/79/90/166217990.db2.gz	UFSYJXKNHBJMHZ-YFKPBYRVSA-N	0	0	99.133	0.307	10	30		ACEERN
C=C[C@@]1(O)CCC(=O)N1C	39284544	166218002	/nfs/dbraw/zinc/21/80/02/166218002.db2.gz	BAVXYCKMQDKHHQ-SSDOTTSWSA-N	0	0	141.170	0.113	10	30		ACEERN
C=C[C@@]1(O)CCOC(=O)C1	14724121	166218039	/nfs/dbraw/zinc/21/80/39/166218039.db2.gz	NMISCWYXUUBUIR-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C=C[C@H](C)N(C)CC(=O)OC	49612985	166218050	/nfs/dbraw/zinc/21/80/50/166218050.db2.gz	PNJBHNITEBBYOH-ZETCQYMHSA-N	0	0	157.213	0.666	10	30		ACEERN
C=C[C@H](C)[NH2+][C@H](C)C(=O)[O-]	52143471	166218075	/nfs/dbraw/zinc/21/80/75/166218075.db2.gz	YGXYZYNZLKUCKZ-NTSWFWBYSA-N	0	0	143.186	0.624	10	30		ACEERN
C=C[C@H](C)O[C@H]1CC(=O)N1	39038134	166218121	/nfs/dbraw/zinc/21/81/21/166218121.db2.gz	BHVSUCKBMSTAMM-FSPLSTOPSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@H]1CC(C(C)=O)=NO1	39068924	166218945	/nfs/dbraw/zinc/21/89/45/166218945.db2.gz	PIZCAZUBHGQJOD-LURJTMIESA-N	0	0	139.154	0.906	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@@H](C(=O)[O-])C(C)C	205131712	166218999	/nfs/dbraw/zinc/21/89/99/166218999.db2.gz	UKWXGBZWYMGFTJ-HTQZYQBOSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H](O)[C@@H]1CCC(=O)O1	36437603	166219073	/nfs/dbraw/zinc/21/90/73/166219073.db2.gz	AXMGOYPSJGHRKZ-WDSKDSINSA-N	0	0	142.154	0.239	10	30		ACEERN
C=C[C@H](CO)n1ccnc1	39078450	166219077	/nfs/dbraw/zinc/21/90/77/166219077.db2.gz	MGDSUMIIKNQCBW-SSDOTTSWSA-N	0	0	138.170	0.603	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@H](C(=O)[O-])C(C)C	200521978	166219091	/nfs/dbraw/zinc/21/90/91/166219091.db2.gz	UKWXGBZWYMGFTJ-SFYZADRCSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H]1CC(=O)N1C	1692657	166219093	/nfs/dbraw/zinc/21/90/93/166219093.db2.gz	WXLQTNTUZDCKMP-YFKPBYRVSA-N	0	0	111.144	0.403	10	30		ACEERN
C=C[C@H](C)[C@](C)([NH3+])C(=O)[O-]	39072804	166219155	/nfs/dbraw/zinc/21/91/55/166219155.db2.gz	BCHZKCAFJRHGRL-FSPLSTOPSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C[C@H](O)C[NH2+][C@@H](C(=O)[O-])C(C)C	205131692	166219576	/nfs/dbraw/zinc/21/95/76/166219576.db2.gz	JKTAZDIARLXYPE-JGVFFNPUSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H](O)C(OC)OC	38665134	166219577	/nfs/dbraw/zinc/21/95/77/166219577.db2.gz	KJOFBUHHSFLXAJ-YFKPBYRVSA-N	0	0	132.159	0.152	10	30		ACEERN
C=C[C@H](O)C#CCOC	37632134	166219622	/nfs/dbraw/zinc/21/96/22/166219622.db2.gz	JFQDWOUQJNNXNG-ZETCQYMHSA-N	0	0	126.155	0.183	10	30		ACEERN
C=C[C@H]1C(=O)N[C@@H](C(C)C)[C@@H]1O	39104327	166219655	/nfs/dbraw/zinc/21/96/55/166219655.db2.gz	PUQSLHVILZJUQQ-GJMOJQLCSA-N	0	0	169.224	0.304	10	30		ACEERN
C=C[C@H]([NH3+])/C=C/C(=O)[O-]	75522401	166219688	/nfs/dbraw/zinc/21/96/88/166219688.db2.gz	ULEJSYZOLPJROT-BHYDHMSTSA-N	0	0	127.143	0.141	10	30		ACEERN
C=C[C@H](CC=O)OC	75518702	166219806	/nfs/dbraw/zinc/21/98/06/166219806.db2.gz	KCXGTQGPGICXLG-ZCFIWIBFSA-N	0	0	114.144	0.776	10	30		ACEERN
C=C[C@H](C)[C@@H]1CC(=O)N1	104700826	166219832	/nfs/dbraw/zinc/21/98/32/166219832.db2.gz	SICYXCMPEYHKDE-WDSKDSINSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@H](N)C(=O)OCC	39275096	166219890	/nfs/dbraw/zinc/21/98/90/166219890.db2.gz	XXEVQMSAXADBPP-YFKPBYRVSA-N	0	0	129.159	0.063	10	30		ACEERN
C=C[C@H](C)[C@H]1CC(=O)N1	104725820	166219965	/nfs/dbraw/zinc/21/99/65/166219965.db2.gz	SICYXCMPEYHKDE-NTSWFWBYSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@H](O)[C@@H](O)c1ccco1	96336195	166220009	/nfs/dbraw/zinc/22/00/09/166220009.db2.gz	UQNJBWQPPSRBDL-POYBYMJQSA-N	0	0	154.165	0.860	10	30		ACEERN
C=C[C@H]1C(=O)N[C@@H](C(C)C)[C@H]1O	39104328	166220034	/nfs/dbraw/zinc/22/00/34/166220034.db2.gz	PUQSLHVILZJUQQ-CSMHCCOUSA-N	0	0	169.224	0.304	10	30		ACEERN
C=C[C@H](C)[C@@](C)([NH3+])C(=O)[O-]	39072805	166220044	/nfs/dbraw/zinc/22/00/44/166220044.db2.gz	BCHZKCAFJRHGRL-CAHLUQPWSA-N	0	0	143.186	0.611	10	30		ACEERN
C=C[C@H](C)[C@H]1COC(=O)N1	38301433	166220082	/nfs/dbraw/zinc/22/00/82/166220082.db2.gz	COERGJYICMEAKF-NTSWFWBYSA-N	0	0	141.170	0.917	10	30		ACEERN
C=C[C@H](CO)OCC	6731902	166220105	/nfs/dbraw/zinc/22/01/05/166220105.db2.gz	QDHSRSQZYZLBKM-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=C[C@H](O)[C@H](O)c1ccco1	96336194	166220106	/nfs/dbraw/zinc/22/01/06/166220106.db2.gz	UQNJBWQPPSRBDL-XPUUQOCRSA-N	0	0	154.165	0.860	10	30		ACEERN
C=C[C@H](O)C[NH2+][C@H](C(=O)[O-])C(C)C	200371132	166220118	/nfs/dbraw/zinc/22/01/18/166220118.db2.gz	JKTAZDIARLXYPE-YUMQZZPRSA-N	0	0	187.239	0.232	10	30		ACEERN
C=C[C@H](C[NH3+])CC(=O)[O-]	26577993	166220129	/nfs/dbraw/zinc/22/01/29/166220129.db2.gz	DAJGLEIKPLTIMG-YFKPBYRVSA-N	0	0	129.159	0.222	10	30		ACEERN
C=C[C@H](O)[C@@H]1COC(C)(C)O1	34133612	166220149	/nfs/dbraw/zinc/22/01/49/166220149.db2.gz	SGAHBTSLTNIYOK-BQBZGAKWSA-N	0	0	158.197	0.685	10	30		ACEERN
C=C[C@H]1CNCC(=O)C1	72231491	166220285	/nfs/dbraw/zinc/22/02/85/166220285.db2.gz	GAGOOLQYAQOYJU-ZCFIWIBFSA-N	0	0	125.171	0.351	10	30		ACEERN
C=C[C@H]1COC(=O)C1C=O	100208424	166220337	/nfs/dbraw/zinc/22/03/37/166220337.db2.gz	IATXURSJMFUXDV-LPHWOVDOSA-N	0	0	140.138	0.787	10	30		ACEERN
C=C[C@H]1C[C@@H](C(C)=O)C(=O)O1	37624927	166220395	/nfs/dbraw/zinc/22/03/95/166220395.db2.gz	UVCOYLPXDIFHJX-BQBZGAKWSA-N	0	0	154.165	0.693	10	30		ACEERN
C=C[C@H]1NC(=O)C1(C)C	34266204	166220450	/nfs/dbraw/zinc/22/04/50/166220450.db2.gz	HIJRHSXFZMRWJX-RXMQYKEDSA-N	0	0	125.171	0.697	10	30		ACEERN
C=C[C@H]1C[C@H](O)CO1	104845336	166220456	/nfs/dbraw/zinc/22/04/56/166220456.db2.gz	IPLBCSKZQGAJAW-WDSKDSINSA-N	0	0	114.144	0.322	10	30		ACEERN
C=C[C@H]1C[C@H]2C=CCN2C1=O	34539964	166220519	/nfs/dbraw/zinc/22/05/19/166220519.db2.gz	WNMDODYLXSPCCQ-JGVFFNPUSA-N	0	0	149.193	0.959	10	30		ACEERN
C=C[C@H]1CC[C@H](CO)O1	104845349	166220571	/nfs/dbraw/zinc/22/05/71/166220571.db2.gz	KBCPCIDYIKJEOR-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@H]1C[C@@]1(C#N)C(=O)OC	39087645	166220639	/nfs/dbraw/zinc/22/06/39/166220639.db2.gz	GSLOQSICLLNPJE-XPUUQOCRSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@H]1C[C@@H](C(=O)OCC)C(=O)O1	1433156	166220722	/nfs/dbraw/zinc/22/07/22/166220722.db2.gz	GNWVYSGIMJKWCD-BQBZGAKWSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@H]1NC(C)=C(C(C)=O)N1	100044330	166220799	/nfs/dbraw/zinc/22/07/99/166220799.db2.gz	CQTURIQZQNBXMV-ZETCQYMHSA-N	0	0	152.197	0.512	10	30		ACEERN
C=C[C@H]1CCCC(=O)N1	39095825	166220859	/nfs/dbraw/zinc/22/08/59/166220859.db2.gz	PHTBAFVXOHHDBZ-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C=C[C@H]1C[C@H](C(C)=O)C(=O)O1	37624928	166220921	/nfs/dbraw/zinc/22/09/21/166220921.db2.gz	UVCOYLPXDIFHJX-NKWVEPMBSA-N	0	0	154.165	0.693	10	30		ACEERN
C=C[C@H]1CSC(=O)N1	104611984	166220941	/nfs/dbraw/zinc/22/09/41/166220941.db2.gz	XKAMVCOIBHOLEH-BYPYZUCNSA-N	0	0	129.184	0.997	10	30		ACEERN
C=C[C@H]1CC[C@@H](C(=O)OCC)N1	38434014	166220960	/nfs/dbraw/zinc/22/09/60/166220960.db2.gz	ZAOGTANDWGQXED-YUMQZZPRSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@H]1C[C@]1(C#N)C(=O)OC	39087646	166221009	/nfs/dbraw/zinc/22/10/09/166221009.db2.gz	GSLOQSICLLNPJE-POYBYMJQSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@H]1C[C@H]1C(=O)N(C)C	39063750	166221047	/nfs/dbraw/zinc/22/10/47/166221047.db2.gz	RTPFVWHRWXHOIA-NKWVEPMBSA-N	0	0	139.198	0.897	10	30		ACEERN
C=C[C@H]1CC[C@H](C(=O)OC)N1	198598686	166221054	/nfs/dbraw/zinc/22/10/54/166221054.db2.gz	JWXSBIOUYKUTEH-NKWVEPMBSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@H]1CCNC1=O	81145125	166221079	/nfs/dbraw/zinc/22/10/79/166221079.db2.gz	PAWGAIPTLBIYRS-YFKPBYRVSA-N	0	0	111.144	0.309	10	30		ACEERN
C=C[C@H]1C[C@@H]1C(=O)N(C)C	39063752	166221080	/nfs/dbraw/zinc/22/10/80/166221080.db2.gz	RTPFVWHRWXHOIA-BQBZGAKWSA-N	0	0	139.198	0.897	10	30		ACEERN
C=C[C@H]1C[C@H](C(=O)OCC)C(=O)O1	4202609	166221091	/nfs/dbraw/zinc/22/10/91/166221091.db2.gz	GNWVYSGIMJKWCD-NKWVEPMBSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@H]1CC[C@@H](CO)O1	104845356	166221124	/nfs/dbraw/zinc/22/11/24/166221124.db2.gz	KBCPCIDYIKJEOR-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@H]1C[C@H]([NH3+])[C@H](C(=O)[O-])C1	27440732	166221143	/nfs/dbraw/zinc/22/11/43/166221143.db2.gz	WDMDEGIRDMDAFZ-QYNIQEEDSA-N	0	0	155.197	0.611	10	30		ACEERN
C=C[C@H]1CNC(=O)S1	33506302	166221165	/nfs/dbraw/zinc/22/11/65/166221165.db2.gz	JJKPQDFLJFVJKO-BYPYZUCNSA-N	0	0	129.184	0.997	10	30		ACEERN
C=C[C@H]1C[C@@H](O)CO1	104845342	166221170	/nfs/dbraw/zinc/22/11/70/166221170.db2.gz	IPLBCSKZQGAJAW-RITPCOANSA-N	0	0	114.144	0.322	10	30		ACEERN
C=C[C@H]1C[NH2+]CC[C@@H]1CC(=O)[O-]	39205773	166221179	/nfs/dbraw/zinc/22/11/79/166221179.db2.gz	LIVUROBUFZRFQU-JGVFFNPUSA-N	0	0	169.224	0.873	10	30		ACEERN
C=C[C@H]1CC[C@H](C(=O)OCC)N1	75557758	166221201	/nfs/dbraw/zinc/22/12/01/166221201.db2.gz	ZAOGTANDWGQXED-JGVFFNPUSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@H]1NC(C)(C)C(=O)O1	34617637	166221210	/nfs/dbraw/zinc/22/12/10/166221210.db2.gz	HYCHVPWNJCXMHY-YFKPBYRVSA-N	0	0	141.170	0.424	10	30		ACEERN
C=C[C@](C)(O)CC#N	75518097	166221829	/nfs/dbraw/zinc/22/18/29/166221829.db2.gz	BDIMTIXTEJCWDF-LURJTMIESA-N	0	0	111.144	0.837	10	30		ACEERN
C=C[C@](C)(O)CC=O	75518684	166221896	/nfs/dbraw/zinc/22/18/96/166221896.db2.gz	FBZUWQLTABWBMU-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=C[C@](C)(CO)OC	21988323	166221898	/nfs/dbraw/zinc/22/18/98/166221898.db2.gz	MPRGYBHBLONXQT-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
C=C[C@](C)(O)C(OC)OC	34599005	166221957	/nfs/dbraw/zinc/22/19/57/166221957.db2.gz	LBRDQQPGFNRZGV-ZETCQYMHSA-N	0	0	146.186	0.542	10	30		ACEERN
C=C[C@]1(C)COC(=O)[C@@H](C)N1	210181615	166221984	/nfs/dbraw/zinc/22/19/84/166221984.db2.gz	AVGMIEXXUUGFRS-HTRCEHHLSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@]1(C)COC(=O)[C@H](C)N1	39057818	166221986	/nfs/dbraw/zinc/22/19/86/166221986.db2.gz	AVGMIEXXUUGFRS-POYBYMJQSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@]1(C)CC(=O)N1C(C)=O	39069927	166221990	/nfs/dbraw/zinc/22/19/90/166221990.db2.gz	ADDUTEMMEFNWMV-MRVPVSSYSA-N	0	0	153.181	0.710	10	30		ACEERN
C=C[C@]1(O)CCC(=O)N1C	39284545	166222024	/nfs/dbraw/zinc/22/20/24/166222024.db2.gz	BAVXYCKMQDKHHQ-ZETCQYMHSA-N	0	0	141.170	0.113	10	30		ACEERN
C=C[C@]1(O)C=C(Cl)C(=O)C1	39125689	166222031	/nfs/dbraw/zinc/22/20/31/166222031.db2.gz	MKCMATGUPKDNOS-ZETCQYMHSA-N	0	0	158.584	0.999	10	30		ACEERN
C=C[C@](C)(N)C(=O)OC	39072716	166222059	/nfs/dbraw/zinc/22/20/59/166222059.db2.gz	UNFACILPSYDMCT-LURJTMIESA-N	0	0	129.159	0.063	10	30		ACEERN
C=C[C@]12COC(=O)[C@@]1(C(C)=O)C2	39071997	166222100	/nfs/dbraw/zinc/22/21/00/166222100.db2.gz	NNIFKRMDGZGSAR-IUCAKERBSA-N	0	0	166.176	0.695	10	30		ACEERN
C=C[C@]1(C#N)C[C@H]1C(=O)OC	39087651	166222110	/nfs/dbraw/zinc/22/21/10/166222110.db2.gz	VDCQXLDYNMEFCR-POYBYMJQSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@]1(O)CCOC(=O)C1	14724119	166222111	/nfs/dbraw/zinc/22/21/11/166222111.db2.gz	NMISCWYXUUBUIR-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
C=C[C@](O)(CC)COC	38433647	166222112	/nfs/dbraw/zinc/22/21/12/166222112.db2.gz	GDELZRLKTOPYST-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C=C[C@](C)(O)C(C)=O	34515351	166222147	/nfs/dbraw/zinc/22/21/47/166222147.db2.gz	OSPCGCULLCLMGT-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=Cc1nc2c(n1C)C(=O)C=CC2=O	36459251	166224592	/nfs/dbraw/zinc/22/45/92/166224592.db2.gz	PDHLOOAURBHLGG-UHFFFAOYSA-N	0	0	188.186	0.998	10	30		ACEERN
C=Cc1nccc(C#N)n1	39052173	166224641	/nfs/dbraw/zinc/22/46/41/166224641.db2.gz	KRZWLANEGJCLQN-UHFFFAOYSA-N	0	0	131.138	0.991	10	30		ACEERN
C=Cn1ccnc1C#N	75847122	166224704	/nfs/dbraw/zinc/22/47/04/166224704.db2.gz	RXCGOWPGLGDKAK-UHFFFAOYSA-N	0	0	119.127	0.855	10	30		ACEERN
C=Cc1nnc([C@@H](N)CS)o1	83340072	166224713	/nfs/dbraw/zinc/22/47/13/166224713.db2.gz	XKKAZFMNCFCUIT-BYPYZUCNSA-N	0	0	171.225	0.642	10	30		ACEERN
C=N/N=C1/NC(=O)C(=C)S1	39059631	166226020	/nfs/dbraw/zinc/22/60/20/166226020.db2.gz	UMJRKNXFTUAWOS-UHFFFAOYSA-N	0	0	155.182	0.335	10	30		ACEERN
C=NN1CCC[C@H]1COC	33835552	166226109	/nfs/dbraw/zinc/22/61/09/166226109.db2.gz	OINQCAWDWPQCDV-ZETCQYMHSA-N	0	0	142.202	0.713	10	30		ACEERN
C=NC1(C(=O)OCC)CC1	39087322	166226244	/nfs/dbraw/zinc/22/62/44/166226244.db2.gz	YDIGNEJDHUIUBN-UHFFFAOYSA-N	0	0	141.170	0.783	10	30		ACEERN
CN=NC(=N)c1cncc(Cl)n1	44548067	166226391	/nfs/dbraw/zinc/22/63/91/166226391.db2.gz	MUIKDPUJOIRXLA-UHFFFAOYSA-N	0	0	183.602	0.451	10	30		ACEERN
CN=Nc1ccc(S(N)(=O)=O)cc1	39054555	166226425	/nfs/dbraw/zinc/22/64/25/166226425.db2.gz	CZRDYTFZZFZYHX-UHFFFAOYSA-N	0	0	199.235	0.362	10	30		ACEERN
C=Cn1nc(C)c(C#N)c1N	39048281	166226430	/nfs/dbraw/zinc/22/64/30/166226430.db2.gz	WSBITNIRAYQLHJ-UHFFFAOYSA-N	0	0	148.169	0.746	10	30		ACEERN
C=Nc1c(N)[nH]c(=S)[nH]c1=O	26506194	166226454	/nfs/dbraw/zinc/22/64/54/166226454.db2.gz	YXTDCEDGALJJEO-UHFFFAOYSA-N	0	0	170.197	0.347	10	30		ACEERN
CC#CCC[C@H]1CC(=O)N1	38995511	166226873	/nfs/dbraw/zinc/22/68/73/166226873.db2.gz	SVXNKZQIGGFHMG-ZETCQYMHSA-N	0	0	137.182	0.678	10	30		ACEERN
CC#CCC[C@@H]1CC(=O)N1	38995510	166226918	/nfs/dbraw/zinc/22/69/18/166226918.db2.gz	SVXNKZQIGGFHMG-SSDOTTSWSA-N	0	0	137.182	0.678	10	30		ACEERN
CC#CCC[C@H](O)COC	51696983	166226983	/nfs/dbraw/zinc/22/69/83/166226983.db2.gz	MGHJDOPQLWKYOQ-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CC#CCC[C@@H](O)COC	51696984	166227089	/nfs/dbraw/zinc/22/70/89/166227089.db2.gz	MGHJDOPQLWKYOQ-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
CC#CC[C@H](O)c1cnccn1	51664792	166228861	/nfs/dbraw/zinc/22/88/61/166228861.db2.gz	YWQHVKLTCLZLGC-VIFPVBQESA-N	0	0	162.192	0.923	10	30		ACEERN
CC#CC[C@H](O)CCOC	51664834	166228866	/nfs/dbraw/zinc/22/88/66/166228866.db2.gz	CSFGLXRMCBVNKV-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
CC#CC[C@H](O)COC	51664845	166228939	/nfs/dbraw/zinc/22/89/39/166228939.db2.gz	NYWAMILJDKGXGB-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
CC#CC[C@H]1CC(=O)C=C1O	39059184	166228985	/nfs/dbraw/zinc/22/89/85/166228985.db2.gz	FWWBDGUMBDOIHD-ZETCQYMHSA-N	0	0	150.177	0.948	10	30		ACEERN
CC#CC[C@H](O)c1ncccn1	51664795	166229011	/nfs/dbraw/zinc/22/90/11/166229011.db2.gz	FLLPDWYSEOYQQN-QMMMGPOBSA-N	0	0	162.192	0.923	10	30		ACEERN
CC#CC[C@H](O)C(C)=O	39068166	166229012	/nfs/dbraw/zinc/22/90/12/166229012.db2.gz	JBYQSMLUFZOGQC-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
CC(=N\O)/C(=N\O)n1ccc(=N)cc1	38174323	166230042	/nfs/dbraw/zinc/23/00/42/166230042.db2.gz	XLZQPOVUUITHNG-NSJFVGFPSA-N	0	0	194.194	0.453	10	30		ACEERN
CC(=NNC(N)=S)c1ccccn1	252448033	166230321	/nfs/dbraw/zinc/23/03/21/166230321.db2.gz	RIFVPOHZBSIFRL-UHFFFAOYSA-N	0	0	194.263	0.639	10	30		ACEERN
CC(=O)C(C(C)=O)=C(N)N	100219118	166230348	/nfs/dbraw/zinc/23/03/48/166230348.db2.gz	FBOOFMPYZQCIHF-HWKANZROSA-N	0	0	142.158	0.343	10	30		ACEERN
CC(=O)C(C)=C(C)N	39067223	166230361	/nfs/dbraw/zinc/23/03/61/166230361.db2.gz	RNPWMFDBIICHCI-PLNGDYQASA-N	0	0	113.160	0.828	10	30		ACEERN
CC(=NNC(N)=S)c1cccnc1	252447803	166230545	/nfs/dbraw/zinc/23/05/45/166230545.db2.gz	PFDWFNDHRREIDD-UHFFFAOYSA-N	0	0	194.263	0.639	10	30		ACEERN
CC(=NO)c1ccnnc1	256008140	166230728	/nfs/dbraw/zinc/23/07/28/166230728.db2.gz	VZLVCKCREOIMDC-UHFFFAOYSA-N	0	0	137.142	0.675	10	30		ACEERN
CC(=NN)/C(C)=N/O	148321442	166230851	/nfs/dbraw/zinc/23/08/51/166230851.db2.gz	VEQOXYPNHHHMBQ-XOKGJFMYSA-N	0	0	115.136	0.171	10	30		ACEERN
CC(O)=C(C)C(N)=O	100216671	166230984	/nfs/dbraw/zinc/23/09/84/166230984.db2.gz	SSFTXTBPMGWLNY-HYXAFXHYSA-N	0	0	115.132	0.324	10	30		ACEERN
CC(=O)/C(=C\N(C)C)S(C)(=O)=O	253579578	166231107	/nfs/dbraw/zinc/23/11/07/166231107.db2.gz	ZVCDDHHQFNDBAL-FNORWQNLSA-N	0	0	191.252	0.023	10	30		ACEERN
CC(=NN)c1ccccn1	254439616	166231323	/nfs/dbraw/zinc/23/13/23/166231323.db2.gz	VORLUOBZMKFUAV-UHFFFAOYSA-N	0	0	135.170	0.764	10	30		ACEERN
CC(=O)C(=C(C)N)[N+](=O)[O-]	39069419	166231680	/nfs/dbraw/zinc/23/16/80/166231680.db2.gz	CAWLPOSADBAJFU-HWKANZROSA-N	0	0	144.130	0.042	10	30		ACEERN
CC(=O)C(N)=C(C)O	100216680	166232138	/nfs/dbraw/zinc/23/21/38/166232138.db2.gz	ZTYVTMUDVBQRHL-HWKANZROSA-N	0	0	115.132	0.324	10	30		ACEERN
CC(=O)/C(C)=N/CCO	39068395	166232150	/nfs/dbraw/zinc/23/21/50/166232150.db2.gz	WNLUWYXJABQCQE-FNORWQNLSA-N	0	0	129.159	0.029	10	30		ACEERN
CC(=O)/C(C)=N/N(C)C	39068336	166232172	/nfs/dbraw/zinc/23/21/72/166232172.db2.gz	QBYQXWQLIUTWNW-FNORWQNLSA-N	0	0	128.175	0.513	10	30		ACEERN
CC(=O)C(NC=O)=C(C)O	100219345	166232181	/nfs/dbraw/zinc/23/21/81/166232181.db2.gz	IZEAQTVAPCZMIG-GQCTYLIASA-N	0	0	143.142	0.111	10	30		ACEERN
CC(=O)/C(CCC[NH+](C)C)=N/[O-]	5125513	166232219	/nfs/dbraw/zinc/23/22/19/166232219.db2.gz	NAKWNMKFSMEOMH-CMDGGOBGSA-N	0	0	172.228	0.747	10	30		ACEERN
CC(=O)/C(C)=C/CO	34596147	166232253	/nfs/dbraw/zinc/23/22/53/166232253.db2.gz	PJJQEFSIWVVTFX-HWKANZROSA-N	0	0	114.144	0.514	10	30		ACEERN
CC(=O)/C(CCC[N+](C)(C)C)=N\[O-]	20161472	166232291	/nfs/dbraw/zinc/23/22/91/166232291.db2.gz	JQMPDJIMPMSUKW-UHFFFAOYSA-O	0	0	187.263	0.892	10	30		ACEERN
CC(=O)C(CC#N)=C(C)N	39068892	166232342	/nfs/dbraw/zinc/23/23/42/166232342.db2.gz	HARIBJFEZOIBQX-ALCCZGGFSA-N	0	0	138.170	0.722	10	30		ACEERN
CC(=O)/C(CC[N+](C)(C)C)=N\[O-]	5125512	166232379	/nfs/dbraw/zinc/23/23/79/166232379.db2.gz	FLGUSOAIHPJIGH-UHFFFAOYSA-O	0	0	173.236	0.502	10	30		ACEERN
CC(=O)/C(C)=N\CC(C)(C)O	256091309	166232383	/nfs/dbraw/zinc/23/23/83/166232383.db2.gz	FXGAPBGPBNITIK-TWGQIWQCSA-N	0	0	157.213	0.807	10	30		ACEERN
CC(=O)/C=C(/C)C=C=O	39068104	166232392	/nfs/dbraw/zinc/23/23/92/166232392.db2.gz	NQDJYMAARGFHRC-WAYWQWQTSA-N	0	0	124.139	0.910	10	30		ACEERN
CC(=O)C=C(C)NCC#N	38864429	166232467	/nfs/dbraw/zinc/23/24/67/166232467.db2.gz	FLNFYJRXTFUVRE-WAYWQWQTSA-N	0	0	138.170	0.592	10	30		ACEERN
CC(=O)/C(C)=C/[N+](=O)[O-]	39068388	166232490	/nfs/dbraw/zinc/23/24/90/166232490.db2.gz	HBLOOLAOJAVRTK-ONEGZZNKSA-N	0	0	129.115	0.756	10	30		ACEERN
CC(=O)/C=C(/C)CO	39067241	166232524	/nfs/dbraw/zinc/23/25/24/166232524.db2.gz	ZENGABJDJSKJCW-HYXAFXHYSA-N	0	0	114.144	0.514	10	30		ACEERN
CC(=O)C(=S)CCO	100218158	166232542	/nfs/dbraw/zinc/23/25/42/166232542.db2.gz	XHWVEHYJLJOREK-GORDUTHDSA-N	0	0	132.184	0.381	10	30		ACEERN
CC(=O)/C=C\NC(C)=O	100217605	166233489	/nfs/dbraw/zinc/23/34/89/166233489.db2.gz	KYAPNTAECVGANR-ARJAWSKDSA-N	0	0	127.143	0.225	10	30		ACEERN
CC(=O)/C=C\[C@H]1CO1	36455529	166233514	/nfs/dbraw/zinc/23/35/14/166233514.db2.gz	ZHMHJXZLMFTARM-GFNSNHMOSA-N	0	0	112.128	0.530	10	30		ACEERN
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CC(=O)C1=CC(=O)CCC(=O)C1	34617953	166237153	/nfs/dbraw/zinc/23/71/53/166237153.db2.gz	MKDKHDHQBZKCAO-UHFFFAOYSA-N	0	0	166.176	0.824	10	30		ACEERN
CC(=O)C1=CC=CNC(=O)C1	39069564	166237160	/nfs/dbraw/zinc/23/71/60/166237160.db2.gz	PWHLIIHUCKYHPU-UHFFFAOYSA-N	0	0	151.165	0.535	10	30		ACEERN
CC(=O)c1c(O)[nH]c(CC(C)C)c1O	100235243	166237167	/nfs/dbraw/zinc/23/71/67/166237167.db2.gz	NWFNJBZSGMJVLY-SSDOTTSWSA-N	0	0	197.234	0.932	10	30		ACEERN
CC(=O)C1=CN(O)CC=C1	39068811	166237176	/nfs/dbraw/zinc/23/71/76/166237176.db2.gz	UENZSJQRAHDOLX-UHFFFAOYSA-N	0	0	139.154	0.720	10	30		ACEERN
CC(=O)C1=CC(=O)NC1(C)C	39069925	166237179	/nfs/dbraw/zinc/23/71/79/166237179.db2.gz	UGMLTOCOKOWMKM-UHFFFAOYSA-N	0	0	153.181	0.410	10	30		ACEERN
CC(=O)C1=C[C@@H](C)OC1=O	90411703	166237206	/nfs/dbraw/zinc/23/72/06/166237206.db2.gz	NHRCTOSLKBGKJE-SCSAIBSYSA-N	0	0	140.138	0.447	10	30		ACEERN
CC(=O)C1=CCC(=O)NC=C1	39069563	166237224	/nfs/dbraw/zinc/23/72/24/166237224.db2.gz	OELXLKDLRSVQJW-UHFFFAOYSA-N	0	0	151.165	0.535	10	30		ACEERN
CC(=O)C1=CCN=N1	39067029	166237231	/nfs/dbraw/zinc/23/72/31/166237231.db2.gz	JMOGMUZCGANRPJ-UHFFFAOYSA-N	0	0	110.116	0.925	10	30		ACEERN
CC(=O)C1=CN(C)[C@@H](O)CC1	39070112	166237238	/nfs/dbraw/zinc/23/72/38/166237238.db2.gz	DMWYGUOTSIJEJP-QMMMGPOBSA-N	0	0	155.197	0.503	10	30		ACEERN
CC(=O)C1=CN(C)[C@H](O)CC1	39070111	166237241	/nfs/dbraw/zinc/23/72/41/166237241.db2.gz	DMWYGUOTSIJEJP-MRVPVSSYSA-N	0	0	155.197	0.503	10	30		ACEERN
CC(=O)C1=CC(=O)[C@](C)(O)C1	39070034	166237258	/nfs/dbraw/zinc/23/72/58/166237258.db2.gz	MGLNWMUNUBZDHG-MRVPVSSYSA-N	0	0	154.165	0.226	10	30		ACEERN
CC(=O)C1=CCCCN1	100011299	166237278	/nfs/dbraw/zinc/23/72/78/166237278.db2.gz	HRAOWRVFLSYJKN-UHFFFAOYSA-N	0	0	125.171	0.843	10	30	biogenic,in-vitro	ACEERN
CC(=O)C1=C[C@@H](O)C=CC1=O	100220111	166237279	/nfs/dbraw/zinc/23/72/79/166237279.db2.gz	QQMDAGNMQAOHLB-LURJTMIESA-N	0	0	152.149	0.002	10	30		ACEERN
CC(=O)C1=CN(C=O)CC1	39068955	166237319	/nfs/dbraw/zinc/23/73/19/166237319.db2.gz	FJLAFIVIUUPCKJ-UHFFFAOYSA-N	0	0	139.154	0.321	10	30		ACEERN
CC(=O)C1=C(C#N)C(C)(C)NN1	39071863	166237348	/nfs/dbraw/zinc/23/73/48/166237348.db2.gz	JFWPXVVAJQNXPX-ZCFIWIBFSA-N	0	0	165.196	0.453	10	30		ACEERN
CC(=O)CC(C)(C)NC(=O)[C@@H]1CO1	38171365	166238321	/nfs/dbraw/zinc/23/83/21/166238321.db2.gz	DPJLQTWQGJDAPI-ZETCQYMHSA-N	0	0	185.223	0.259	10	30		ACEERN
CC(=O)CC(=O)N(C)CCC#N	19833600	166238706	/nfs/dbraw/zinc/23/87/06/166238706.db2.gz	BDIBRZORQWMXGE-UHFFFAOYSA-N	0	0	168.196	0.338	10	30		ACEERN
C[C@@H]1OCC[C@]12CO2	133343544	343916352	/nfs/dbraw/zinc/91/63/52/343916352.db2.gz	UXFTZHXRTJOOLD-WDSKDSINSA-N	0	0	114.144	0.564	10	30		ACEERN
CC(O)=CC(=O)CC#N	100086975	166239468	/nfs/dbraw/zinc/23/94/68/166239468.db2.gz	JXGITHNUJLZQOE-UHFFFAOYSA-N	0	0	125.127	0.448	10	30		ACEERN
CC(=O)CC(=O)N[C@H](C)CC#N	50392603	166239598	/nfs/dbraw/zinc/23/95/98/166239598.db2.gz	VPRRFJUBAVJISL-ZCFIWIBFSA-N	0	0	168.196	0.384	10	30		ACEERN
CC(=O)CC(C)(C)NC(=O)[C@H]1CO1	38171366	166240190	/nfs/dbraw/zinc/24/01/90/166240190.db2.gz	DPJLQTWQGJDAPI-SSDOTTSWSA-N	0	0	185.223	0.259	10	30		ACEERN
CC(O)=CC(=O)CCC#N	100095883	166240302	/nfs/dbraw/zinc/24/03/02/166240302.db2.gz	UWTVKNXZTGSDDT-UHFFFAOYSA-N	0	0	139.154	0.838	10	30		ACEERN
CC(=O)CCN(C)CCC#N	50132633	166241635	/nfs/dbraw/zinc/24/16/35/166241635.db2.gz	YRSHFHNLLZBUFL-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
CC(=O)CC[C@@H](O)CC#N	39069132	166241675	/nfs/dbraw/zinc/24/16/75/166241675.db2.gz	UGTRREZKHXNQCP-SSDOTTSWSA-N	0	0	141.170	0.630	10	30		ACEERN
CC(=O)CCN(CC#N)CC#N	50132450	166241962	/nfs/dbraw/zinc/24/19/62/166241962.db2.gz	LMLUKIPIOXNRJK-UHFFFAOYSA-N	0	0	165.196	0.315	10	30		ACEERN
CC(=O)CC[C@H](O)CC#N	39069131	166242092	/nfs/dbraw/zinc/24/20/92/166242092.db2.gz	UGTRREZKHXNQCP-ZETCQYMHSA-N	0	0	141.170	0.630	10	30		ACEERN
CC(=O)CN(CCC#N)C1CC1	50146418	166244159	/nfs/dbraw/zinc/24/41/59/166244159.db2.gz	FBXYJBKICXKSLW-UHFFFAOYSA-N	0	0	166.224	0.953	10	30		ACEERN
CC(=O)CCc1cnc(N)c(C#N)n1	75579662	166244259	/nfs/dbraw/zinc/24/42/59/166244259.db2.gz	XFAOYNLTTXFGPJ-UHFFFAOYSA-N	0	0	190.206	0.452	10	30		ACEERN
CC(=O)COCCC#N	39068298	166244365	/nfs/dbraw/zinc/24/43/65/166244365.db2.gz	YIYVXIWXWRWRAV-UHFFFAOYSA-N	0	0	127.143	0.506	10	30		ACEERN
CC(=O)CN(C)C[C@@H](C)C#N	50144280	166244467	/nfs/dbraw/zinc/24/44/67/166244467.db2.gz	CBUDBOIECNDHCI-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
CC(=O)CN(C)C[C@H](C)C#N	50144278	166245460	/nfs/dbraw/zinc/24/54/60/166245460.db2.gz	CBUDBOIECNDHCI-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
CC(=O)C[C@H](O)CCC#N	39069077	166246745	/nfs/dbraw/zinc/24/67/45/166246745.db2.gz	DPRLUNQTXGYUEA-SSDOTTSWSA-N	0	0	141.170	0.630	10	30		ACEERN
CC(=O)C[C@]1(C)CC(=O)N1O	205169675	166247167	/nfs/dbraw/zinc/24/71/67/166247167.db2.gz	GOOYOSDTKFXLEH-SSDOTTSWSA-N	0	0	157.169	0.346	10	30		ACEERN
CC(=O)Cn1cc(C#N)cn1	108281889	166249576	/nfs/dbraw/zinc/24/95/76/166249576.db2.gz	LTYILMYRUREBFU-UHFFFAOYSA-N	0	0	149.153	0.344	10	30		ACEERN
CC(=O)Cn1c(C)ccc(C#N)c1=O	41605169	166249721	/nfs/dbraw/zinc/24/97/21/166249721.db2.gz	GZESLZVLUXMBKB-UHFFFAOYSA-N	0	0	190.202	0.617	10	30		ACEERN
CC(=O)N(C)CC(C)(C)C=O	75543085	166251283	/nfs/dbraw/zinc/25/12/83/166251283.db2.gz	TYYALPYTOVCMGL-UHFFFAOYSA-N	0	0	157.213	0.690	10	30		ACEERN
CC(=O)N(C)CC#CCn1ccnc1	1915280	166251582	/nfs/dbraw/zinc/25/15/82/166251582.db2.gz	MUXCJTWJILTAGM-UHFFFAOYSA-N	0	0	191.234	0.365	10	30		ACEERN
CC(=O)N(C)C(C)(C)C#N	58517517	166252166	/nfs/dbraw/zinc/25/21/66/166252166.db2.gz	YYLOGLBIPLZWSC-UHFFFAOYSA-N	0	0	140.186	0.767	10	30		ACEERN
CC(=O)N(C)C(=S)/N=C\N(C)C	39126315	166252521	/nfs/dbraw/zinc/25/25/21/166252521.db2.gz	OHBDBZQEOIYLHS-YVMONPNESA-N	0	0	187.268	0.340	10	30		ACEERN
CC(=O)N(C)C1(C#N)CCOCC1	95532472	166252646	/nfs/dbraw/zinc/25/26/46/166252646.db2.gz	FKGNWCXZHDGVFZ-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
CC(=O)N(CC#N)C1CC1	23814628	166254224	/nfs/dbraw/zinc/25/42/24/166254224.db2.gz	HPMJKWQZGVQGDX-UHFFFAOYSA-N	0	0	138.170	0.521	10	30		ACEERN
CC(=O)N1C(=O)C(C)=C(C)C1C=O	100295621	166254352	/nfs/dbraw/zinc/25/43/52/166254352.db2.gz	YOTSJANYANDACP-QMMMGPOBSA-N	0	0	181.191	0.279	10	30		ACEERN
CC(=O)N(CC=O)C[Si](C)(C)C	196142277	166254959	/nfs/dbraw/zinc/25/49/59/166254959.db2.gz	PSARITZXJUEECA-UHFFFAOYSA-N	0	0	187.315	0.911	10	30		ACEERN
CC(=O)N(CC#N)C(C)C	58517521	166255303	/nfs/dbraw/zinc/25/53/03/166255303.db2.gz	YOLCCYIBXXKYHS-UHFFFAOYSA-N	0	0	140.186	0.767	10	30		ACEERN
CC(=O)N(CCC#N)C1CC1	44415043	166255544	/nfs/dbraw/zinc/25/55/44/166255544.db2.gz	YBLZXFMCXLTJBK-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
CC(=O)N(O)c1cccc(CO)c1	39128499	166255787	/nfs/dbraw/zinc/25/57/87/166255787.db2.gz	VLOLJYPCIICPRP-UHFFFAOYSA-N	0	0	181.191	0.921	10	30		ACEERN
CC(=O)N1C(=O)C(C)=C(C)C1C=O	39126217	166256159	/nfs/dbraw/zinc/25/61/59/166256159.db2.gz	YOTSJANYANDACP-MRVPVSSYSA-N	0	0	181.191	0.279	10	30		ACEERN
CC(=O)N1CCC(C#N)(N(C)C)CC1	19935244	166256911	/nfs/dbraw/zinc/25/69/11/166256911.db2.gz	NXSWBEVBQTZQOO-UHFFFAOYSA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@H]1OCC[C@@]1(O)CC#N	133386941	343917647	/nfs/dbraw/zinc/91/76/47/343917647.db2.gz	LBXMNIGVYILGDJ-RQJHMYQMSA-N	0	0	141.170	0.440	10	30		ACEERN
CC(=O)n1ccc(C#N)c1N	100219811	166257058	/nfs/dbraw/zinc/25/70/58/166257058.db2.gz	MRPXTDWFTBQNEP-ZCFIWIBFSA-N	0	0	149.153	0.479	10	30		ACEERN
CC(=O)N1CCCC[C@H]1C#N	39267924	166257215	/nfs/dbraw/zinc/25/72/15/166257215.db2.gz	GRINJXMJGUDRRJ-QMMMGPOBSA-N	0	0	152.197	0.911	10	30		ACEERN
CC(=O)N1CC2=CC(=O)C[C@H]2C1	39071795	166258183	/nfs/dbraw/zinc/25/81/83/166258183.db2.gz	IWZZPWSKFAWJIY-QMMMGPOBSA-N	0	0	165.192	0.364	10	30		ACEERN
CC(=O)n1ccc(C#N)c1N	100219812	166258234	/nfs/dbraw/zinc/25/82/34/166258234.db2.gz	MRPXTDWFTBQNEP-LURJTMIESA-N	0	0	149.153	0.479	10	30		ACEERN
CC(=O)N1CC2=CC(=O)C[C@@H]2C1	39071797	166258530	/nfs/dbraw/zinc/25/85/30/166258530.db2.gz	IWZZPWSKFAWJIY-MRVPVSSYSA-N	0	0	165.192	0.364	10	30		ACEERN
CC(=O)N1CCCC[C@@H]1C#N	39267923	166258537	/nfs/dbraw/zinc/25/85/37/166258537.db2.gz	GRINJXMJGUDRRJ-MRVPVSSYSA-N	0	0	152.197	0.911	10	30		ACEERN
CC(=O)N1CC=C[C@H]1CC#N	38292465	166258959	/nfs/dbraw/zinc/25/89/59/166258959.db2.gz	ROXOJDXFHQRALK-QMMMGPOBSA-N	0	0	150.181	0.687	10	30		ACEERN
CC(=O)N1CC(=NO)C2(CC2)C1	255983708	166259508	/nfs/dbraw/zinc/25/95/08/166259508.db2.gz	KPMJIKXHPGBZRS-UHFFFAOYSA-N	0	0	168.196	0.459	10	30		ACEERN
CC(=O)N1CCC[C@H]1CC#N	39069811	166259917	/nfs/dbraw/zinc/25/99/17/166259917.db2.gz	RQTTZJRWHBWKMS-QMMMGPOBSA-N	0	0	152.197	0.911	10	30		ACEERN
CC(=O)N1CCCN([C@@H](C)C#N)CC1	49932663	166260091	/nfs/dbraw/zinc/26/00/91/166260091.db2.gz	VUJJTTFBYLLDKX-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CC(=O)N1CCN(C[C@H](C)C#N)CC1	20181041	166260749	/nfs/dbraw/zinc/26/07/49/166260749.db2.gz	CXSYFIGCNPYIAJ-SECBINFHSA-N	0	0	195.266	0.310	10	30		ACEERN
CC(=O)N1CCN([C@H](C)C#N)CC1	19935120	166261265	/nfs/dbraw/zinc/26/12/65/166261265.db2.gz	IXYJHFMDHWJQKJ-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CC(=O)N1CCN(C[C@@H](C)C#N)CC1	20181043	166261497	/nfs/dbraw/zinc/26/14/97/166261497.db2.gz	CXSYFIGCNPYIAJ-VIFPVBQESA-N	0	0	195.266	0.310	10	30		ACEERN
CC(=O)N1CCCN([C@H](C)C#N)CC1	49932664	166261786	/nfs/dbraw/zinc/26/17/86/166261786.db2.gz	VUJJTTFBYLLDKX-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CC(=O)N1CCN([C@H](C)CC#N)CC1	48208931	166261842	/nfs/dbraw/zinc/26/18/42/166261842.db2.gz	CERVAVSUYJENCO-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CC(=O)N1CCN([C@@H](C)C#N)CC1	19935118	166261936	/nfs/dbraw/zinc/26/19/36/166261936.db2.gz	IXYJHFMDHWJQKJ-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
CC(=O)N1CCN(C(C)(C)C#N)CC1	19935144	166262048	/nfs/dbraw/zinc/26/20/48/166262048.db2.gz	XJMLZSKALCCNPG-UHFFFAOYSA-N	0	0	195.266	0.453	10	30		ACEERN
CC(=O)N1CCN([C@@H](C)CC#N)CC1	48208929	166262241	/nfs/dbraw/zinc/26/22/41/166262241.db2.gz	CERVAVSUYJENCO-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CC(=O)N1CCc2c(C#N)ccnc21	39126163	166263125	/nfs/dbraw/zinc/26/31/25/166263125.db2.gz	NGOSAXTYVLGDIT-UHFFFAOYSA-N	0	0	187.202	0.862	10	30		ACEERN
CC(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21	39069640	166265803	/nfs/dbraw/zinc/26/58/03/166265803.db2.gz	CTVIJRXTFVYWNE-CSMHCCOUSA-N	0	0	150.181	0.519	10	30		ACEERN
CC(=O)N1C[C@@H](S)CC1=O	39070821	166265984	/nfs/dbraw/zinc/26/59/84/166265984.db2.gz	GVOBHRGIDFSZDF-YFKPBYRVSA-N	0	0	159.210	0.064	10	30		ACEERN
CC(=O)N1C[C@H]2C[C@H]2[C@H]1C#N	39069691	166266555	/nfs/dbraw/zinc/26/65/55/166266555.db2.gz	HJFUUJDOMWSXBT-BWZBUEFSSA-N	0	0	150.181	0.377	10	30		ACEERN
CC(=O)N1C[C@@H]2C[C@@H]2[C@@H]1C#N	39069697	166266646	/nfs/dbraw/zinc/26/66/46/166266646.db2.gz	HJFUUJDOMWSXBT-FXQIFTODSA-N	0	0	150.181	0.377	10	30		ACEERN
CC(=O)N1N=C(CC#N)OC1(C)C	39125874	166266775	/nfs/dbraw/zinc/26/67/75/166266775.db2.gz	JMBCLEOZWCZAII-UHFFFAOYSA-N	0	0	181.195	0.828	10	30		ACEERN
CC(=O)N1C[C@H](S)CC1=O	39070819	166266996	/nfs/dbraw/zinc/26/69/96/166266996.db2.gz	GVOBHRGIDFSZDF-RXMQYKEDSA-N	0	0	159.210	0.064	10	30		ACEERN
CC(=O)N1C[C@@H]2C[C@@H]2[C@H]1C#N	255976443	166267425	/nfs/dbraw/zinc/26/74/25/166267425.db2.gz	HJFUUJDOMWSXBT-BIIVOSGPSA-N	0	0	150.181	0.377	10	30		ACEERN
CC(=O)N1C[C@H]2C[C@]23C=CC(=O)C=C13	39125839	166267521	/nfs/dbraw/zinc/26/75/21/166267521.db2.gz	WPWVSBDTHXWUTL-LDYMZIIASA-N	0	0	189.214	0.878	10	30		ACEERN
CC(=O)NC1=C[C@@H]2C=CC(=O)[C@H]12	100092353	166268284	/nfs/dbraw/zinc/26/82/84/166268284.db2.gz	KDLXWXGODQFBEC-RCOVLWMOSA-N	0	0	163.176	0.391	10	30		ACEERN
CC(=O)NC1=C[C@@H]2C=CC(=O)[C@@H]12	5160163	166268535	/nfs/dbraw/zinc/26/85/35/166268535.db2.gz	KDLXWXGODQFBEC-IMTBSYHQSA-N	0	0	163.176	0.391	10	30		ACEERN
CC(=O)N=C1CC(=O)C=CC1=O	255004246	166268788	/nfs/dbraw/zinc/26/87/88/166268788.db2.gz	VTCDEJZIEHTNBC-UHFFFAOYSA-N	0	0	165.148	0.072	10	30		ACEERN
CC(=O)NCC#CCn1ccnc1	13823296	166269216	/nfs/dbraw/zinc/26/92/16/166269216.db2.gz	YFKJCRXMUZXESH-UHFFFAOYSA-N	0	0	177.207	0.023	10	30		ACEERN
CC(=O)NC1(CC#N)C=CC(=O)C=C1	39126050	166269369	/nfs/dbraw/zinc/26/93/69/166269369.db2.gz	UCXIRPOSTCNIQP-UHFFFAOYSA-N	0	0	190.202	0.470	10	30		ACEERN
CC(=O)NC1=CC(=O)C=C(Cl)C1=O	1636565	166269711	/nfs/dbraw/zinc/26/97/11/166269711.db2.gz	ILENUJYVSDXTOS-UHFFFAOYSA-N	0	0	199.593	0.281	10	30		ACEERN
CC(=O)NC1=C[C@H]2C=CC(=O)[C@H]12	100092351	166269923	/nfs/dbraw/zinc/26/99/23/166269923.db2.gz	KDLXWXGODQFBEC-MUWHJKNJSA-N	0	0	163.176	0.391	10	30		ACEERN
CC(=O)NCC#CCn1cncc1C	13823298	166269986	/nfs/dbraw/zinc/26/99/86/166269986.db2.gz	ZNLITGYXNIKPCU-UHFFFAOYSA-N	0	0	191.234	0.331	10	30		ACEERN
C=C([O-])NC(NC(C)C)=[NH+]C(C)C	39125911	166270028	/nfs/dbraw/zinc/27/00/28/166270028.db2.gz	LSQTVUGYSQRCJI-UHFFFAOYSA-N	0	0	185.271	0.885	10	30		ACEERN
CC(=O)NC1=CC(=O)C(F)=CC1=O	100295847	166270328	/nfs/dbraw/zinc/27/03/28/166270328.db2.gz	SEUNOKMMLOCGHJ-UHFFFAOYSA-N	0	0	183.138	0.012	10	30		ACEERN
CC(=O)NCC(C)(C)S	38665242	166272772	/nfs/dbraw/zinc/27/27/72/166272772.db2.gz	STVNFNPJRKHUCO-UHFFFAOYSA-N	0	0	147.243	0.831	10	30		ACEERN
CC(=O)NCCCC=O	1530300	166272977	/nfs/dbraw/zinc/27/29/77/166272977.db2.gz	DDSLGZOYEPKPSJ-UHFFFAOYSA-N	0	0	129.159	0.102	10	30	endogenous,in-man	ACEERN
CC(=O)NCC/N=C/c1ccccn1	90759839	166273282	/nfs/dbraw/zinc/27/32/82/166273282.db2.gz	DFJGWMPODJPFGL-DHZHZOJOSA-N	0	0	191.234	0.637	10	30		ACEERN
CC(=O)NCC/N=C\c1ccccn1	100225230	166273490	/nfs/dbraw/zinc/27/34/90/166273490.db2.gz	DFJGWMPODJPFGL-FLIBITNWSA-N	0	0	191.234	0.637	10	30		ACEERN
CC(=O)NCCc1cccc(C#N)n1	34115900	166275583	/nfs/dbraw/zinc/27/55/83/166275583.db2.gz	OBLJOXCFETZQEJ-UHFFFAOYSA-N	0	0	189.218	0.632	10	30		ACEERN
CC(=O)N[C@@H](C#N)c1ccccn1	49805211	166277359	/nfs/dbraw/zinc/27/73/59/166277359.db2.gz	GYXJBENQVUAUEC-VIFPVBQESA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@@H](CC=O)C(F)(F)F	45820170	166278504	/nfs/dbraw/zinc/27/85/04/166278504.db2.gz	ODTOHBATKOLURE-YFKPBYRVSA-N	0	0	183.129	0.642	10	30		ACEERN
CC(=O)N[C@@H](C#N)c1cccnc1	49805213	166278521	/nfs/dbraw/zinc/27/85/21/166278521.db2.gz	TZWRVVTXHDQESO-VIFPVBQESA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@@H](C#N)c1ccco1	49804799	166278562	/nfs/dbraw/zinc/27/85/62/166278562.db2.gz	GBTYFURUCOJHRX-ZETCQYMHSA-N	0	0	164.164	0.980	10	30		ACEERN
CC(=O)N[C@@H](C#N)c1ccncc1	49805215	166278640	/nfs/dbraw/zinc/27/86/40/166278640.db2.gz	XAMBGVKVDMCVOT-VIFPVBQESA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@@H]1CCC(O)=C(C=O)C1	253575334	166279415	/nfs/dbraw/zinc/27/94/15/166279415.db2.gz	UMDCDMFNRXVXDK-HTQZYQBOSA-N	0	0	183.207	0.059	10	30		ACEERN
CC(=O)N[C@@H]1CC[C@@H]2O[C@@H]21	34068971	166279461	/nfs/dbraw/zinc/27/94/61/166279461.db2.gz	MCUGJWWOXQEIQS-DSYKOEDSSA-N	0	0	141.170	0.052	10	30		ACEERN
CC(=O)N[C@@H]1CCCN(CCC#N)C1	238117096	166279697	/nfs/dbraw/zinc/27/96/97/166279697.db2.gz	MBEXTLYNWHQYTK-SNVBAGLBSA-N	0	0	195.266	0.501	10	30		ACEERN
CC(=O)N[C@H](C#N)c1cccnc1	49805214	166280293	/nfs/dbraw/zinc/28/02/93/166280293.db2.gz	TZWRVVTXHDQESO-SECBINFHSA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@H](C#N)c1ccco1	49804800	166280430	/nfs/dbraw/zinc/28/04/30/166280430.db2.gz	GBTYFURUCOJHRX-SSDOTTSWSA-N	0	0	164.164	0.980	10	30		ACEERN
CC(=O)N[C@H](C#N)c1ccncc1	49805216	166280701	/nfs/dbraw/zinc/28/07/01/166280701.db2.gz	XAMBGVKVDMCVOT-SECBINFHSA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@@H]1CCC(O)=C(C=O)C1	253575335	166281172	/nfs/dbraw/zinc/28/11/72/166281172.db2.gz	UMDCDMFNRXVXDK-JGVFFNPUSA-N	0	0	183.207	0.059	10	30		ACEERN
CC(=O)N[C@H](C#N)c1ccccn1	49805212	166281290	/nfs/dbraw/zinc/28/12/90/166281290.db2.gz	GYXJBENQVUAUEC-SECBINFHSA-N	0	0	175.191	0.782	10	30		ACEERN
CC(=O)N[C@H](CC=O)C(F)(F)F	45820172	166281465	/nfs/dbraw/zinc/28/14/65/166281465.db2.gz	ODTOHBATKOLURE-RXMQYKEDSA-N	0	0	183.129	0.642	10	30		ACEERN
CC(=O)N[C@H]1CCC(O)=C(C=O)C1	253575336	166281731	/nfs/dbraw/zinc/28/17/31/166281731.db2.gz	UMDCDMFNRXVXDK-SFYZADRCSA-N	0	0	183.207	0.059	10	30		ACEERN
CC(=O)N[C@H]1CCC(O)=C(C=O)C1	253575337	166282277	/nfs/dbraw/zinc/28/22/77/166282277.db2.gz	UMDCDMFNRXVXDK-YUMQZZPRSA-N	0	0	183.207	0.059	10	30		ACEERN
CC(=O)N[C@H]1C=CC(=O)C1	38250933	166282545	/nfs/dbraw/zinc/28/25/45/166282545.db2.gz	WTFQWBLHFAFSAO-LURJTMIESA-N	0	0	139.154	0.020	10	30		ACEERN
CC(=O)N[C@H](C=O)Cc1ccccc1	3650453	166282589	/nfs/dbraw/zinc/28/25/89/166282589.db2.gz	XFCMVVZOTZZXLW-NSHDSACASA-N	0	0	191.230	0.933	10	30		ACEERN
CC(=O)N[C@H]1CCCN(CCC#N)C1	238145211	166282738	/nfs/dbraw/zinc/28/27/38/166282738.db2.gz	MBEXTLYNWHQYTK-JTQLQIEISA-N	0	0	195.266	0.501	10	30		ACEERN
C=CCNC(=O)OC	1716624	166181923	/nfs/dbraw/zinc/18/19/23/166181923.db2.gz	RGVMJBAUCBSEGO-UHFFFAOYSA-N	0	0	115.132	0.528	10	30		ACEERN
CC(=O)Nc1onc(C)c1C#N	39113191	166285001	/nfs/dbraw/zinc/28/50/01/166285001.db2.gz	XNLFWQIUOGAYCP-UHFFFAOYSA-N	0	0	165.152	0.813	10	30		ACEERN
CC(=O)Nc1oc(C)nc1C#N	1652429	166285221	/nfs/dbraw/zinc/28/52/21/166285221.db2.gz	GUAYFSRGPXLNNQ-UHFFFAOYSA-N	0	0	165.152	0.813	10	30		ACEERN
CC(=O)Nc1snnc1C#N	34236357	166285545	/nfs/dbraw/zinc/28/55/45/166285545.db2.gz	WNMHFXLZRUIGEG-UHFFFAOYSA-N	0	0	168.181	0.368	10	30		ACEERN
CC(=O)Nc1nccnc1C#N	75545240	166285694	/nfs/dbraw/zinc/28/56/94/166285694.db2.gz	HMEHGMLUFUGOHT-UHFFFAOYSA-N	0	0	162.152	0.307	10	30		ACEERN
CC(=O)Nc1nn(C)c(C#N)c1C#N	1729917	166285821	/nfs/dbraw/zinc/28/58/21/166285821.db2.gz	AKOKPIZVRFMISO-UHFFFAOYSA-N	0	0	189.178	0.122	10	30		ACEERN
CC(=O)Nc1sccc1/C(N)=N/O	101196494	166285839	/nfs/dbraw/zinc/28/58/39/166285839.db2.gz	PZEQOXPHDZQQHL-UHFFFAOYSA-N	0	0	199.235	0.801	10	30		ACEERN
CC(=O)Nc1nc(CC=O)ns1	39128705	166286219	/nfs/dbraw/zinc/28/62/19/166286219.db2.gz	CSGUEGTXNSXMRL-UHFFFAOYSA-N	0	0	185.208	0.238	10	30		ACEERN
CC(=O)Nc1cccnc1C#N	147380232	166286425	/nfs/dbraw/zinc/28/64/25/166286425.db2.gz	GBRSEWSAIARZSL-UHFFFAOYSA-N	0	0	161.164	0.912	10	30		ACEERN
CC(=O)Nc1nnc(C#N)s1	26506545	166286755	/nfs/dbraw/zinc/28/67/55/166286755.db2.gz	KIOOROBOAHJXSP-UHFFFAOYSA-N	0	0	168.181	0.368	10	30		ACEERN
CC(=O)Nc1nc(N)cc(C)c1C#N	39126515	166286761	/nfs/dbraw/zinc/28/67/61/166286761.db2.gz	ZKXNHPUREJEUMG-UHFFFAOYSA-N	0	0	190.206	0.802	10	30		ACEERN
CC(=O)Nc1ncc(C#CCO)s1	37471120	166287028	/nfs/dbraw/zinc/28/70/28/166287028.db2.gz	WXBSGKGZQXQOOP-UHFFFAOYSA-N	0	0	196.231	0.445	10	30		ACEERN
CC(=O)Nc1nnc(CC#N)s1	1044399	166287212	/nfs/dbraw/zinc/28/72/12/166287212.db2.gz	FXYYIUATHNRNKX-UHFFFAOYSA-N	0	0	182.208	0.563	10	30		ACEERN
CC(=O)Nc1[nH]nc(C#N)c1C#N	5012667	166287257	/nfs/dbraw/zinc/28/72/57/166287257.db2.gz	MUSDWKSRVVKOTE-UHFFFAOYSA-N	0	0	175.151	0.111	10	30		ACEERN
CC(=O)ONC(=N)c1ccncc1	4191631	166287564	/nfs/dbraw/zinc/28/75/64/166287564.db2.gz	PNYJLNYEFLJRQF-UHFFFAOYSA-N	0	0	179.179	0.265	10	30		ACEERN
CC(=O)ONC(=N)c1ccccc1	6158841	166287601	/nfs/dbraw/zinc/28/76/01/166287601.db2.gz	QVPQQGWYYMVKFK-UHFFFAOYSA-N	0	0	178.191	0.870	10	30		ACEERN
CC(=O)O/N=C(\C)C(C)=O	5543789	166287664	/nfs/dbraw/zinc/28/76/64/166287664.db2.gz	MRUDPRFGMHTPFJ-QPJJXVBHSA-N	0	0	143.142	0.514	10	30		ACEERN
CC(=O)OC[C@H](C)CC=O	38233949	166288041	/nfs/dbraw/zinc/28/80/41/166288041.db2.gz	JMFDVDRXRIZZGX-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
CC(=O)ONC(=O)OC(C)(C)C	39094346	166288095	/nfs/dbraw/zinc/28/80/95/166288095.db2.gz	JZRZCXCWUWTKQF-UHFFFAOYSA-N	0	0	175.184	0.989	10	30		ACEERN
CC(=O)ONC(=O)c1ccccc1	3199121	166288114	/nfs/dbraw/zinc/28/81/14/166288114.db2.gz	RFFDILAIXBRFGO-UHFFFAOYSA-N	0	0	179.175	0.895	10	30		ACEERN
CC(=O)OC[C@H](C)C=O	38614978	166288136	/nfs/dbraw/zinc/28/81/36/166288136.db2.gz	NXAWYWHMPNQUJN-RXMQYKEDSA-N	0	0	130.143	0.385	10	30		ACEERN
CC(=O)ON=CNc1cncnc1	89224291	166288226	/nfs/dbraw/zinc/28/82/26/166288226.db2.gz	FNQZXGUGTVYGBT-UHFFFAOYSA-N	0	0	180.167	0.204	10	30		ACEERN
CC(=O)ONC(=O)c1ccccn1	5166262	166288232	/nfs/dbraw/zinc/28/82/32/166288232.db2.gz	ZFYHQFMLKMOTOH-UHFFFAOYSA-N	0	0	180.163	0.290	10	30		ACEERN
CC(=O)OC[C@H]1CC[C@H]1C=O	39062870	166288327	/nfs/dbraw/zinc/28/83/27/166288327.db2.gz	OYQHJCMXKSAHIL-JGVFFNPUSA-N	0	0	156.181	0.775	10	30		ACEERN
CC(=O)OC[C@@H](C)CC=O	38233948	166288334	/nfs/dbraw/zinc/28/83/34/166288334.db2.gz	JMFDVDRXRIZZGX-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
CC(=O)OC[C@@H]1CC[C@@H]1C=O	45793591	166288409	/nfs/dbraw/zinc/28/84/09/166288409.db2.gz	OYQHJCMXKSAHIL-SFYZADRCSA-N	0	0	156.181	0.775	10	30		ACEERN
CC(=O)OC[C@@H](C)C=O	38614980	166288705	/nfs/dbraw/zinc/28/87/05/166288705.db2.gz	NXAWYWHMPNQUJN-YFKPBYRVSA-N	0	0	130.143	0.385	10	30		ACEERN
CC(=O)ONC(=O)c1cccnc1	5166263	166288805	/nfs/dbraw/zinc/28/88/05/166288805.db2.gz	OZRYBCCAKVEAGL-UHFFFAOYSA-N	0	0	180.163	0.290	10	30		ACEERN
CC(=O)OC[C@H]1CC[C@@H]1C=O	39062868	166288870	/nfs/dbraw/zinc/28/88/70/166288870.db2.gz	OYQHJCMXKSAHIL-HTQZYQBOSA-N	0	0	156.181	0.775	10	30		ACEERN
CC(=O)OC[C@H]1C[C@H]1C=O	36437602	166288878	/nfs/dbraw/zinc/28/88/78/166288878.db2.gz	NETVGNKAFWGXPK-NKWVEPMBSA-N	0	0	142.154	0.385	10	30		ACEERN
CC(=O)ONC(=O)c1ccncc1	5166264	166288904	/nfs/dbraw/zinc/28/89/04/166288904.db2.gz	QYHSVTHRHKLGNK-UHFFFAOYSA-N	0	0	180.163	0.290	10	30		ACEERN
CC(=O)ON1CCCOC1(C)C	39089834	166289001	/nfs/dbraw/zinc/28/90/01/166289001.db2.gz	XTBTVUGHIRSWPI-UHFFFAOYSA-N	0	0	173.212	0.923	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@@H]1C=O	39061075	166289015	/nfs/dbraw/zinc/28/90/15/166289015.db2.gz	NETVGNKAFWGXPK-RQJHMYQMSA-N	0	0	142.154	0.385	10	30		ACEERN
CC(=O)ON1C(=O)CC(C)(C)C1=O	100242397	166289269	/nfs/dbraw/zinc/28/92/69/166289269.db2.gz	OWPAKPFGTLYBKJ-UHFFFAOYSA-N	0	0	185.179	0.250	10	30		ACEERN
CC(=O)ON=CNc1ccncn1	196600193	166289346	/nfs/dbraw/zinc/28/93/46/166289346.db2.gz	IOWKFCMNPGDQAB-UHFFFAOYSA-N	0	0	180.167	0.204	10	30		ACEERN
CC(=O)OC[C@H]1C[C@@H]1C=O	39061077	166289510	/nfs/dbraw/zinc/28/95/10/166289510.db2.gz	NETVGNKAFWGXPK-RNFRBKRXSA-N	0	0	142.154	0.385	10	30		ACEERN
CC(=O)O[C@H](C)CC=O	39284646	166289910	/nfs/dbraw/zinc/28/99/10/166289910.db2.gz	PJUIOCJERYHCMA-RXMQYKEDSA-N	0	0	130.143	0.527	10	30		ACEERN
CC(=O)O[C@@H]1C=CC(=O)[C@@H](C)O1	39375290	166290005	/nfs/dbraw/zinc/29/00/05/166290005.db2.gz	GMRFAZZMYGJAQO-SVGQVSJJSA-N	0	0	170.164	0.420	10	30		ACEERN
CC(=O)O[C@@H](C=O)C(C)C	75529417	166290066	/nfs/dbraw/zinc/29/00/66/166290066.db2.gz	CORXGLXQUSKBSM-ZETCQYMHSA-N	0	0	144.170	0.773	10	30		ACEERN
CC(=O)O[C@@H]1C=CC(=O)[C@H](C)O1	39375291	166290282	/nfs/dbraw/zinc/29/02/82/166290282.db2.gz	GMRFAZZMYGJAQO-YLWLKBPMSA-N	0	0	170.164	0.420	10	30		ACEERN
CC(=O)O[C@@H]1C[C@H]2C[C@@H]1[C@@H]1O[C@@H]12	5186554	166290295	/nfs/dbraw/zinc/29/02/95/166290295.db2.gz	MZVAVYNBLGDYCB-WUNNTHRKSA-N	0	0	168.192	0.725	10	30		ACEERN
CC(=O)O[C@H](C)C=O	6036075	166290430	/nfs/dbraw/zinc/29/04/30/166290430.db2.gz	FXPPNKAYSGWCQG-SCSAIBSYSA-N	0	0	116.116	0.137	10	30	in-vitro	ACEERN
CC(=O)O[C@@H]1CC=C(C)C1=O	39059560	166290483	/nfs/dbraw/zinc/29/04/83/166290483.db2.gz	MSKAMEIUCQSMHR-SSDOTTSWSA-N	0	0	154.165	0.837	10	30		ACEERN
CC(=O)O[C@H](C)C#N	2045170	166290797	/nfs/dbraw/zinc/29/07/97/166290797.db2.gz	BMJFWKRWVAQUPA-SCSAIBSYSA-N	0	0	113.116	0.462	10	30		ACEERN
CC(=O)O[C@@H](C)CC=O	39284645	166291013	/nfs/dbraw/zinc/29/10/13/166291013.db2.gz	PJUIOCJERYHCMA-YFKPBYRVSA-N	0	0	130.143	0.527	10	30		ACEERN
CC(=O)O[C@@H](C)C=O	6020344	166291238	/nfs/dbraw/zinc/29/12/38/166291238.db2.gz	FXPPNKAYSGWCQG-BYPYZUCNSA-N	0	0	116.116	0.137	10	30	in-vitro	ACEERN
CC(=O)O[C@H]1C=C(F)C(=O)C1	39088780	166293227	/nfs/dbraw/zinc/29/32/27/166293227.db2.gz	VFXIVYNQJSZOND-YFKPBYRVSA-N	0	0	158.128	0.744	10	30		ACEERN
CC(=O)O[C@H]1C=CC(=O)[C@@H](C)O1	39375288	166293286	/nfs/dbraw/zinc/29/32/86/166293286.db2.gz	GMRFAZZMYGJAQO-XRGYYRRGSA-N	0	0	170.164	0.420	10	30		ACEERN
CC(=O)O[C@H]1C=CC(=O)[C@H](C)O1	39375289	166293440	/nfs/dbraw/zinc/29/34/40/166293440.db2.gz	GMRFAZZMYGJAQO-XNCJUZBTSA-N	0	0	170.164	0.420	10	30		ACEERN
CC(=O)O[C@H](C=O)C(C)C	75529411	166293634	/nfs/dbraw/zinc/29/36/34/166293634.db2.gz	CORXGLXQUSKBSM-SSDOTTSWSA-N	0	0	144.170	0.773	10	30		ACEERN
CC(=O)O[C@H]1CC=C(C)C1=O	39059559	166294070	/nfs/dbraw/zinc/29/40/70/166294070.db2.gz	MSKAMEIUCQSMHR-ZETCQYMHSA-N	0	0	154.165	0.837	10	30		ACEERN
CC(=O)Sc1cc(C#N)cc[n+]1[O-]	77292189	166294644	/nfs/dbraw/zinc/29/46/44/166294644.db2.gz	BFVDKYNUOROCHR-UHFFFAOYSA-N	0	0	194.215	0.830	10	30	in-vitro	ACEERN
CC(O)=C(C)C=O	25623584	166294968	/nfs/dbraw/zinc/29/49/68/166294968.db2.gz	KNTLTMLEQPLVDA-BYPYZUCNSA-N	0	0	100.117	0.410	10	30		ACEERN
CC(=O)Oc1cccnc1C#N	115268615	166295097	/nfs/dbraw/zinc/29/50/97/166295097.db2.gz	VGIZKYDWDCGJFK-UHFFFAOYSA-N	0	0	162.148	0.879	10	30		ACEERN
CC(=O)[C@@H](C)CC=O	39067308	166295154	/nfs/dbraw/zinc/29/51/54/166295154.db2.gz	GQHWESFTVGVFIA-YFKPBYRVSA-N	0	0	114.144	0.801	10	30		ACEERN
CC(=O)On1ccc2c(N)ccnc21	255965556	166295182	/nfs/dbraw/zinc/29/51/82/166295182.db2.gz	BTKAWIUEMLTODM-UHFFFAOYSA-N	0	0	191.190	0.594	10	30		ACEERN
CC(=O)On1cccc1	39095509	166295566	/nfs/dbraw/zinc/29/55/66/166295566.db2.gz	PTVAJWUEYRSZTD-UHFFFAOYSA-N	0	0	125.127	0.463	10	30		ACEERN
CC(=O)[C@@H](C)N(C)CCC#N	50132647	166299234	/nfs/dbraw/zinc/29/92/34/166299234.db2.gz	OUOUCEHEUZBXAV-SSDOTTSWSA-N	0	0	154.213	0.809	10	30		ACEERN
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CC(=O)c1nc(C#N)c(C#N)nc1C	337878	166334053	/nfs/dbraw/zinc/33/40/53/166334053.db2.gz	AZEVKTAXLIIHCB-UHFFFAOYSA-N	0	0	186.174	0.731	10	30		ACEERN
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CC(=O)c1nnn(CC#N)c1C	62295522	166336347	/nfs/dbraw/zinc/33/63/47/166336347.db2.gz	CHUUVPGXHCQBKR-UHFFFAOYSA-N	0	0	164.168	0.313	10	30		ACEERN
CC(C)(C#N)C(=O)N1CCC[C@@H]1CO	44752649	166336832	/nfs/dbraw/zinc/33/68/32/166336832.db2.gz	YKBNKVUQXPDSBQ-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(C)(/C=N/O)SC(=S)NN	104549933	166336861	/nfs/dbraw/zinc/33/68/61/166336861.db2.gz	MXXPCXXXGPCGAN-XVNBXDOJSA-N	0	0	193.297	0.706	10	30		ACEERN
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CC(C)(C#N)C(=O)NCc1cn[nH]c1	44362515	166337004	/nfs/dbraw/zinc/33/70/04/166337004.db2.gz	CMRULRQAOAURHU-UHFFFAOYSA-N	0	0	192.222	0.576	10	30		ACEERN
CC(C)(C#N)C(=O)N(CC#N)CC#N	44752438	166337080	/nfs/dbraw/zinc/33/70/80/166337080.db2.gz	BSCGLGPHSJQPGM-UHFFFAOYSA-N	0	0	190.206	0.412	10	30		ACEERN
CC(=O)n1cnc(C#N)c1C#N	39071033	166337477	/nfs/dbraw/zinc/33/74/77/166337477.db2.gz	JFMJOGSMUSZKHI-UHFFFAOYSA-N	0	0	160.136	0.287	10	30		ACEERN
CC(C)(C#N)C(=O)N(CCO)C1CC1	44752781	166337732	/nfs/dbraw/zinc/33/77/32/166337732.db2.gz	JWFLEFHZRXSQCL-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(C)(C#N)C(=O)N1CCC[C@H]1CO	44752651	166337868	/nfs/dbraw/zinc/33/78/68/166337868.db2.gz	YKBNKVUQXPDSBQ-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(C)(C#N)CC(N)=O	75522105	166338083	/nfs/dbraw/zinc/33/80/83/166338083.db2.gz	AUWQBVOYDYZTMH-UHFFFAOYSA-N	0	0	126.159	0.412	10	30		ACEERN
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CC(C)(C)C(=O)N1CCN[C@H](C#N)C1	91305364	166344319	/nfs/dbraw/zinc/34/43/19/166344319.db2.gz	LBQBISTZOKFFAF-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(C)(C)C(=O)OCC=O	34454831	166344522	/nfs/dbraw/zinc/34/45/22/166344522.db2.gz	CMDFWDCCAPUHQJ-UHFFFAOYSA-N	0	0	144.170	0.775	10	30		ACEERN
CC(C)(C)C(=O)NCCC=O	19780519	166345267	/nfs/dbraw/zinc/34/52/67/166345267.db2.gz	UEFJXKKWBTXRGK-UHFFFAOYSA-N	0	0	157.213	0.738	10	30		ACEERN
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CC(C)(C)C(=O)ON1C(=O)CCC1=O	103641470	166346653	/nfs/dbraw/zinc/34/66/53/166346653.db2.gz	IARVPDWLYVZCIN-UHFFFAOYSA-N	0	0	199.206	0.640	10	30		ACEERN
CC(C)(C)C(=O)N1CCN[C@@H](C#N)C1	91305366	166346776	/nfs/dbraw/zinc/34/67/76/166346776.db2.gz	LBQBISTZOKFFAF-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
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CC(C)(C)C1=CC(=O)[C@H]2O[C@H]2C1=O	100044779	166349048	/nfs/dbraw/zinc/34/90/48/166349048.db2.gz	ZMTGGXREUMKXBC-BDAKNGLRSA-N	0	0	180.203	0.878	10	30		ACEERN
CC(C)(C)CNC(=O)C/C(N)=N\O	40495096	166353811	/nfs/dbraw/zinc/35/38/11/166353811.db2.gz	UERFCYWXKBDNMO-UHFFFAOYSA-N	0	0	187.243	0.285	10	30		ACEERN
CC(C)(C)NC(=O)/C=N\O	18161657	166358953	/nfs/dbraw/zinc/35/89/53/166358953.db2.gz	ZFEFSNFXPMWLKS-DAXSKMNVSA-N	0	0	144.174	0.361	10	30		ACEERN
CC(C)(C)NC(=O)C/C(N)=N/O	36929635	166360005	/nfs/dbraw/zinc/36/00/05/166360005.db2.gz	IGYAYOGSZDVAMZ-UHFFFAOYSA-N	0	0	173.216	0.038	10	30		ACEERN
CC(C)(C)NC(=N)NC#N	6003017	166360212	/nfs/dbraw/zinc/36/02/12/166360212.db2.gz	NGKJPYUHFKVHOJ-UHFFFAOYSA-N	0	0	140.190	0.170	10	30		ACEERN
CC(C)(C)NC(=NN)c1ccon1	44588023	166360814	/nfs/dbraw/zinc/36/08/14/166360814.db2.gz	OIFJYZFKTCRCGQ-UHFFFAOYSA-N	0	0	182.227	0.683	10	30		ACEERN
CC(C)(C)NC(=NN)c1cnccn1	50891850	166361416	/nfs/dbraw/zinc/36/14/16/166361416.db2.gz	DCFJHUFXQFPBSC-UHFFFAOYSA-N	0	0	193.254	0.485	10	30		ACEERN
CC(C)(C)NC(=O)N1C[C@@H]1C#N	27556458	166362020	/nfs/dbraw/zinc/36/20/20/166362020.db2.gz	ICVFUITVDQYTLU-OCAOPBLFSA-N	0	0	167.212	0.702	10	30		ACEERN
CC(C)(C)NC(=O)N1C[C@H]1C#N	27556460	166362114	/nfs/dbraw/zinc/36/21/14/166362114.db2.gz	ICVFUITVDQYTLU-TZRNXQDGSA-N	0	0	167.212	0.702	10	30		ACEERN
CC(C)(C)NC(=O)[C@]1(C)CO1	39140689	166362353	/nfs/dbraw/zinc/36/23/53/166362353.db2.gz	CGSZNHKXNUJWKZ-QMMMGPOBSA-N	0	0	157.213	0.690	10	30		ACEERN
CC(C)(C)NC(=O)[C@@]1(C)CO1	39140688	166363308	/nfs/dbraw/zinc/36/33/08/166363308.db2.gz	CGSZNHKXNUJWKZ-MRVPVSSYSA-N	0	0	157.213	0.690	10	30		ACEERN
CC(C)(C)NC(=O)NCC#N	37714341	166363388	/nfs/dbraw/zinc/36/33/88/166363388.db2.gz	LHHVKOZHTLETLL-UHFFFAOYSA-N	0	0	155.201	0.608	10	30		ACEERN
CC(C)(C)OC(=O)C[N+](=O)[O-]	104462288	166368898	/nfs/dbraw/zinc/36/88/98/166368898.db2.gz	QMQBQFMIOXUDNV-UHFFFAOYSA-N	0	0	161.157	0.605	10	30		ACEERN
CC(C)(C)OC(=O)NOC[C@@H]1CO1	39091102	166369982	/nfs/dbraw/zinc/36/99/82/166369982.db2.gz	DAMKFVJWGDIGGQ-LURJTMIESA-N	0	0	189.211	0.842	10	30		ACEERN
CC(C)(C)OC(=O)N[C@H](C#N)CO	32211164	166369986	/nfs/dbraw/zinc/36/99/86/166369986.db2.gz	SCRIBYVGGKOFTH-ZCFIWIBFSA-N	0	0	186.211	0.396	10	30		ACEERN
CC(C)(C)OC(=O)N[C@@H](C#N)CO	32211168	166370094	/nfs/dbraw/zinc/37/00/94/166370094.db2.gz	SCRIBYVGGKOFTH-LURJTMIESA-N	0	0	186.211	0.396	10	30		ACEERN
CC(C)(C)OC(=O)NCCNCC#N	39091243	166370811	/nfs/dbraw/zinc/37/08/11/166370811.db2.gz	YVSUODMKFGCZPU-UHFFFAOYSA-N	0	0	199.254	0.624	10	30		ACEERN
CC(C)(C)OC(=O)N[C@H](C=O)CO	34078096	166371251	/nfs/dbraw/zinc/37/12/51/166371251.db2.gz	IQUPBNVUTOSSFI-ZCFIWIBFSA-N	0	0	189.211	0.071	10	30		ACEERN
CC(C)(C)OC(=O)N[C@@H](C=O)CO	34078097	166371635	/nfs/dbraw/zinc/37/16/35/166371635.db2.gz	IQUPBNVUTOSSFI-LURJTMIESA-N	0	0	189.211	0.071	10	30		ACEERN
CC(C)(C)OC(=O)NOC[C@H]1CO1	39091103	166371740	/nfs/dbraw/zinc/37/17/40/166371740.db2.gz	DAMKFVJWGDIGGQ-ZCFIWIBFSA-N	0	0	189.211	0.842	10	30		ACEERN
CC(C)(C)OCC/C(N)=N/O	20516381	166373267	/nfs/dbraw/zinc/37/32/67/166373267.db2.gz	VCRLSGZBUOGPOK-UHFFFAOYSA-N	0	0	160.217	0.938	10	30		ACEERN
CC(C)(C)[C@@H](O)CC=O	39384334	166375884	/nfs/dbraw/zinc/37/58/84/166375884.db2.gz	WPQJLDNRINTANQ-LURJTMIESA-N	0	0	130.187	0.982	10	30		ACEERN
CC(C)(C)[C@@H](O)C=O	105574409	166377497	/nfs/dbraw/zinc/37/74/97/166377497.db2.gz	MOOKEWWXLLIOKB-YFKPBYRVSA-N	0	0	116.160	0.592	10	30		ACEERN
CC(C)(C)[C@H](O)C=O	15784413	166378245	/nfs/dbraw/zinc/37/82/45/166378245.db2.gz	MOOKEWWXLLIOKB-RXMQYKEDSA-N	0	0	116.160	0.592	10	30		ACEERN
CC(C)(C)[C@H](C#N)NCCO	18685528	166378346	/nfs/dbraw/zinc/37/83/46/166378346.db2.gz	VHKOMHDNMNCVLK-ZETCQYMHSA-N	0	0	156.229	0.507	10	30		ACEERN
CC(C)(C)[C@@H]1O[C@@H](O)C=CC1=O	196753045	166378466	/nfs/dbraw/zinc/37/84/66/166378466.db2.gz	IKHVNTHWPYPUBD-HTQZYQBOSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)(C)[C@H](O)CC=O	39384333	166378638	/nfs/dbraw/zinc/37/86/38/166378638.db2.gz	WPQJLDNRINTANQ-ZCFIWIBFSA-N	0	0	130.187	0.982	10	30		ACEERN
CC(C)(C)[C@@]1(C(N)=O)CO1	204935053	166379568	/nfs/dbraw/zinc/37/95/68/166379568.db2.gz	GCLTZQOYEURTKI-ZETCQYMHSA-N	0	0	143.186	0.287	10	30		ACEERN
CC(C)(C)[C@@H]1O[C@H](O)C=CC1=O	196753069	166379935	/nfs/dbraw/zinc/37/99/35/166379935.db2.gz	IKHVNTHWPYPUBD-JGVFFNPUSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)(C)c1c(C#N)nnn1CCO	62305257	166380551	/nfs/dbraw/zinc/38/05/51/166380551.db2.gz	PLQCIVDDTJUIGO-UHFFFAOYSA-N	0	0	194.238	0.440	10	30		ACEERN
CC(C)(C)[C@H]1O[C@@H](O)C=CC1=O	196753033	166380570	/nfs/dbraw/zinc/38/05/70/166380570.db2.gz	IKHVNTHWPYPUBD-SFYZADRCSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)(C)[C@H]1O[C@H](O)C=CC1=O	196753059	166380946	/nfs/dbraw/zinc/38/09/46/166380946.db2.gz	IKHVNTHWPYPUBD-YUMQZZPRSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)(C)c1c(C=O)nnn1CC#N	62295550	166381163	/nfs/dbraw/zinc/38/11/63/166381163.db2.gz	BHFJZEPGMDCVJL-UHFFFAOYSA-N	0	0	192.222	0.912	10	30		ACEERN
CC(C)(C)c1c(C#N)nnn1CC#N	62295548	166381234	/nfs/dbraw/zinc/38/12/34/166381234.db2.gz	DHJPAMMVBAAODU-UHFFFAOYSA-N	0	0	189.222	0.971	10	30		ACEERN
CC(C)(C)[C@]1(C(N)=O)CO1	38759486	166381293	/nfs/dbraw/zinc/38/12/93/166381293.db2.gz	GCLTZQOYEURTKI-SSDOTTSWSA-N	0	0	143.186	0.287	10	30		ACEERN
CC(C)(C)c1c(CO)nnn1CC#N	62295547	166381602	/nfs/dbraw/zinc/38/16/02/166381602.db2.gz	DIMVJPHPQVOGQY-UHFFFAOYSA-N	0	0	194.238	0.591	10	30		ACEERN
CC(C)(C)c1ncc(C(N)=NN)cn1	75851453	166389518	/nfs/dbraw/zinc/38/95/18/166389518.db2.gz	GXNNPRJMFFUEGZ-UHFFFAOYSA-N	0	0	193.254	0.353	10	30		ACEERN
CC(C)(C=O)C=O	5355928	166391090	/nfs/dbraw/zinc/39/10/90/166391090.db2.gz	WNBFTLCNQKKVHC-UHFFFAOYSA-N	0	0	100.117	0.410	10	30		ACEERN
CC(C)(C=O)n1ccnc1	33966005	166391108	/nfs/dbraw/zinc/39/11/08/166391108.db2.gz	VUQUHFIPBKCXJL-UHFFFAOYSA-N	0	0	138.170	0.817	10	30		ACEERN
CC(C)(C=O)SCC=O	75537798	166391649	/nfs/dbraw/zinc/39/16/49/166391649.db2.gz	RZIZJGRRSOQTQH-UHFFFAOYSA-N	0	0	146.211	0.896	10	30		ACEERN
CC(C)(C=O)[N+](=O)[O-]	82048837	166392458	/nfs/dbraw/zinc/39/24/58/166392458.db2.gz	ZJINATIPCAZCTI-UHFFFAOYSA-N	0	0	117.104	0.241	10	30		ACEERN
CC(C)(C=O)SN1CCOCC1	75579430	166392924	/nfs/dbraw/zinc/39/29/24/166392924.db2.gz	ZMIYZKXEZRJEGZ-UHFFFAOYSA-N	0	0	189.280	0.944	10	30		ACEERN
C#C[C@H]([NH2+]C)C1(OC)CCC1	133717307	343925049	/nfs/dbraw/zinc/92/50/49/343925049.db2.gz	DZWHZVBYLWRXHS-QMMMGPOBSA-N	0	0	153.225	0.777	10	30		ACEERN
CC(C)(O)C#Cc1nccnc1N	95931365	166406827	/nfs/dbraw/zinc/40/68/27/166406827.db2.gz	BHYZAOLVFMNQML-UHFFFAOYSA-N	0	0	177.207	0.181	10	30		ACEERN
CC(C)(S)C(N)=O	4522244	166411927	/nfs/dbraw/zinc/41/19/27/166411927.db2.gz	ABYMGZBIRXNEIB-UHFFFAOYSA-N	0	0	119.189	0.180	10	30		ACEERN
CC(C)(O)[C@H](C#N)/C=C/CO	18693484	166412853	/nfs/dbraw/zinc/41/28/53/166412853.db2.gz	BCYIPMWODXMNKH-SDLBARTOSA-N	0	0	155.197	0.446	10	30		ACEERN
CC(C)(S)[C@@H]([NH3+])CC(=O)[O-]	34477453	166413237	/nfs/dbraw/zinc/41/32/37/166413237.db2.gz	FHNSQNJUOKMHEF-BYPYZUCNSA-N	0	0	163.242	0.497	10	30		ACEERN
CC(C)=NN1C(=O)CNC1(C)C	32218852	166421253	/nfs/dbraw/zinc/42/12/53/166421253.db2.gz	OOYRTWXCUXWCDH-UHFFFAOYSA-N	0	0	169.228	0.550	10	30		ACEERN
CC(C)C(=O)NCCC=O	19780515	166423334	/nfs/dbraw/zinc/42/33/34/166423334.db2.gz	ZEYJGAOXHZNACL-UHFFFAOYSA-N	0	0	143.186	0.348	10	30		ACEERN
CC(C)C(=O)NCC#N	5380278	166424403	/nfs/dbraw/zinc/42/44/03/166424403.db2.gz	QVYPZVBISIHLQV-UHFFFAOYSA-N	0	0	126.159	0.282	10	30		ACEERN
CC(C)C1COS(=O)OC1	39103925	166432228	/nfs/dbraw/zinc/43/22/28/166432228.db2.gz	UWCCURSBMPBANU-UHFFFAOYSA-N	0	0	164.226	0.884	10	30		ACEERN
CC(C)CC(=O)NCCC=O	13357252	166433031	/nfs/dbraw/zinc/43/30/31/166433031.db2.gz	ONUQLSPIIWGUKV-UHFFFAOYSA-N	0	0	157.213	0.738	10	30		ACEERN
CC(C)CN(CC(N)=O)[C@H](C)C#N	43522386	166458724	/nfs/dbraw/zinc/45/87/24/166458724.db2.gz	RSJILBZVXOMTQQ-MRVPVSSYSA-N	0	0	183.255	0.342	10	30		ACEERN
CC(C)COC(=O)C[C@@H]1CO1	34768584	166477091	/nfs/dbraw/zinc/47/70/91/166477091.db2.gz	KLQCEQLRGRMLBI-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
CC(C)C[C@H](CO)NCC#N	40778338	166494474	/nfs/dbraw/zinc/49/44/74/166494474.db2.gz	ZZUUWHBLIKRMDD-MRVPVSSYSA-N	0	0	156.229	0.507	10	30		ACEERN
CC(C)N(CCC#N)[C@H]1CCOC1=O	42530600	166513274	/nfs/dbraw/zinc/51/32/74/166513274.db2.gz	DQITUFUXQSDEIA-VIFPVBQESA-N	0	0	196.250	0.926	10	30		ACEERN
CC(C)N(CC1CC1)C[C@@H](N)C#N	45319593	166514136	/nfs/dbraw/zinc/51/41/36/166514136.db2.gz	URIIHHYYTUPANM-JTQLQIEISA-N	0	0	181.283	0.958	10	30		ACEERN
CC(C)N(CCC#N)[C@H](C)C(N)=O	42530650	166514540	/nfs/dbraw/zinc/51/45/40/166514540.db2.gz	YWYSVRSSBAZQDL-MRVPVSSYSA-N	0	0	183.255	0.484	10	30		ACEERN
CC(C)N1C=CC(=O)[C@H](O)C=C1	100267101	166518392	/nfs/dbraw/zinc/51/83/92/166518392.db2.gz	FLIAVHCDYDVSOK-MRVPVSSYSA-N	0	0	167.208	0.668	10	30		ACEERN
CC(C)NC(=NN)c1cnccn1	50891846	166518512	/nfs/dbraw/zinc/51/85/12/166518512.db2.gz	PGMXLXZDKPNHHQ-UHFFFAOYSA-N	0	0	179.227	0.095	10	30		ACEERN
CC(C)NC(=O)C(C)(C)/C(N)=N/O	44783318	166527231	/nfs/dbraw/zinc/52/72/31/166527231.db2.gz	GKXWDUFPQGMISY-UHFFFAOYSA-N	0	0	187.243	0.284	10	30		ACEERN
CC(C)NC(=O)Cn1cc(C#N)cn1	306919828	166529769	/nfs/dbraw/zinc/52/97/69/166529769.db2.gz	LDYBRBZVUYJUQO-UHFFFAOYSA-N	0	0	192.222	0.279	10	30		ACEERN
CC(C)NC(=O)NCC#N	37714339	166531782	/nfs/dbraw/zinc/53/17/82/166531782.db2.gz	MSYUCTMMQXKAKC-UHFFFAOYSA-N	0	0	141.174	0.218	10	30		ACEERN
CC(C)NC(=O)[C@@H](C)N(C)CCC#N	20360923	166532145	/nfs/dbraw/zinc/53/21/45/166532145.db2.gz	LJROKQUHYONXJY-SECBINFHSA-N	0	0	197.282	0.745	10	30		ACEERN
CC(C)NC(=O)[C@H](C)N(C)[C@@H](C)C#N	45143732	166535260	/nfs/dbraw/zinc/53/52/60/166535260.db2.gz	BBXIOSNJHPEVJH-IUCAKERBSA-N	0	0	197.282	0.743	10	30		ACEERN
CC(C)NC(=O)[C@@]1(C)CO1	39064335	166535449	/nfs/dbraw/zinc/53/54/49/166535449.db2.gz	RHOHUTYPUJPYNR-SSDOTTSWSA-N	0	0	143.186	0.300	10	30		ACEERN
CC(C)N[C@@H](C#N)[C@H]1CCOC1	36924684	166545155	/nfs/dbraw/zinc/54/51/55/166545155.db2.gz	WMLZTYDKXKUPSB-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)N[C@@H](C#N)c1cnn(C)c1	36924627	166545231	/nfs/dbraw/zinc/54/52/31/166545231.db2.gz	BQVFRHHKSHNUIK-VIFPVBQESA-N	0	0	178.239	0.983	10	30		ACEERN
CC(C)NOC(=O)C1CCOCC1	211947632	166546335	/nfs/dbraw/zinc/54/63/35/166546335.db2.gz	HVTUPISXCSFQHC-UHFFFAOYSA-N	0	0	187.239	0.869	10	30		ACEERN
CC(C)N[C@H](C#N)[C@H]1CCOC1	36924685	166548517	/nfs/dbraw/zinc/54/85/17/166548517.db2.gz	WMLZTYDKXKUPSB-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)N[C@@](C)(C#N)CN(C)C	45175679	166549499	/nfs/dbraw/zinc/54/94/99/166549499.db2.gz	JGIDKFQIQHQVDI-VIFPVBQESA-N	0	0	169.272	0.828	10	30		ACEERN
CC(C)N[C@](C)(C#N)Cn1cncn1	45206914	166550157	/nfs/dbraw/zinc/55/01/57/166550157.db2.gz	WYXMZAKHWJKJTM-SECBINFHSA-N	0	0	193.254	0.558	10	30		ACEERN
CC(C)Nc1cncc(/C(N)=N/O)n1	44548420	166553285	/nfs/dbraw/zinc/55/32/85/166553285.db2.gz	QLBYBJSNSDHUGD-UHFFFAOYSA-N	0	0	195.226	0.391	10	30		ACEERN
CC(C)OC(=O)[C@@H](C)C=O	34227039	166554151	/nfs/dbraw/zinc/55/41/51/166554151.db2.gz	QMTJYJTXTWPWBA-LURJTMIESA-N	0	0	144.170	0.773	10	30		ACEERN
CC(C)OC(=O)NCC#N	44240010	166554435	/nfs/dbraw/zinc/55/44/35/166554435.db2.gz	BDMQVSGNLDEENA-UHFFFAOYSA-N	0	0	142.158	0.645	10	30		ACEERN
CC(C)OCCOC[C@@](C)(N)C#N	45208608	166556195	/nfs/dbraw/zinc/55/61/95/166556195.db2.gz	XVZWWPKLPVWQTL-VIFPVBQESA-N	0	0	186.255	0.669	10	30		ACEERN
CC(C)OCCOC[C@H]1CO1	19484226	166556303	/nfs/dbraw/zinc/55/63/03/166556303.db2.gz	QJPKTISVSSYNKA-QMMMGPOBSA-N	0	0	160.213	0.827	10	30		ACEERN
CC(C)OCCOC[C@@H]1CO1	19484224	166556704	/nfs/dbraw/zinc/55/67/04/166556704.db2.gz	QJPKTISVSSYNKA-MRVPVSSYSA-N	0	0	160.213	0.827	10	30		ACEERN
CC(C)OCCN(C)CC#N	45060147	166557142	/nfs/dbraw/zinc/55/71/42/166557142.db2.gz	CMONLEWBXGHAPF-UHFFFAOYSA-N	0	0	156.229	0.867	10	30		ACEERN
CC(C)OCCOC[C@](C)(N)C#N	45208606	166557537	/nfs/dbraw/zinc/55/75/37/166557537.db2.gz	XVZWWPKLPVWQTL-SECBINFHSA-N	0	0	186.255	0.669	10	30		ACEERN
CC(C)OCCOCC/C(N)=N/O	19430707	166558150	/nfs/dbraw/zinc/55/81/50/166558150.db2.gz	LBCYKSKEBCNUEJ-UHFFFAOYSA-N	0	0	190.243	0.565	10	30		ACEERN
CC(C)[C@@H](C#N)N(C)S(C)(=O)=O	58521296	166565456	/nfs/dbraw/zinc/56/54/56/166565456.db2.gz	YIQZIXJVJNVCBQ-SSDOTTSWSA-N	0	0	190.268	0.426	10	30		ACEERN
CC(C)[C@@H](C#N)N1CCN(C=O)CC1	71507203	166565827	/nfs/dbraw/zinc/56/58/27/166565827.db2.gz	QOLDXWBJMATIGW-SNVBAGLBSA-N	0	0	195.266	0.309	10	30		ACEERN
CC(C)[C@@H](C#N)NC=O	39188517	166566227	/nfs/dbraw/zinc/56/62/27/166566227.db2.gz	UELVFGLZUYVXIE-ZCFIWIBFSA-N	0	0	126.159	0.281	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N(C)C[C@@H](C)O	51838988	166566671	/nfs/dbraw/zinc/56/66/71/166566671.db2.gz	LLIJIIZWUNYLBK-RKDXNWHRSA-N	0	0	198.266	0.621	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N1CCOCC1	44808674	166566764	/nfs/dbraw/zinc/56/67/64/166566764.db2.gz	QTHPRQSPHICKQV-SECBINFHSA-N	0	0	196.250	0.641	10	30		ACEERN
CC(C)[C@@H](O)C#CC1=CC(=O)OC1	34876134	166580758	/nfs/dbraw/zinc/58/07/58/166580758.db2.gz	BSQKTGUOAKKNOV-VIFPVBQESA-N	0	0	180.203	0.490	10	30		ACEERN
CC(C)[C@@H]1NC(=O)N(CC#N)C1=O	82396051	166592745	/nfs/dbraw/zinc/59/27/45/166592745.db2.gz	JISPGAGIFKTQGS-LURJTMIESA-N	0	0	181.195	0.086	10	30		ACEERN
CC(C)[C@@H]1OC[C@@](C)(C=O)O1	39063188	166593350	/nfs/dbraw/zinc/59/33/50/166593350.db2.gz	SLDZJGYIKRDTMX-HTQZYQBOSA-N	0	0	158.197	0.973	10	30		ACEERN
CC(C)[C@@]1(C(N)=O)O[C@@H]1C	45795767	166594479	/nfs/dbraw/zinc/59/44/79/166594479.db2.gz	MKSWQHXMTVEOQA-IYSWYEEDSA-N	0	0	143.186	0.285	10	30		ACEERN
C[C@@H]1CCCN(CC#N)C1=O	133762471	343926139	/nfs/dbraw/zinc/92/61/39/343926139.db2.gz	WBVVGVJXQLFWPG-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
CC(C)[C@@]1(C)CC(=O)N(CC#N)C1=O	37714398	166595974	/nfs/dbraw/zinc/59/59/74/166595974.db2.gz	PRPDYONTQFKCQI-SNVBAGLBSA-N	0	0	194.234	0.931	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N(C)C	44812245	166598839	/nfs/dbraw/zinc/59/88/39/166598839.db2.gz	NUZHJGSILDAPMX-ZETCQYMHSA-N	0	0	154.213	0.870	10	30		ACEERN
C#CCNc1cnccc1C#N	133764844	343926141	/nfs/dbraw/zinc/92/61/41/343926141.db2.gz	NRIDLVUAQJRLKY-UHFFFAOYSA-N	0	0	157.176	0.998	10	30		ACEERN
CC(C)[C@H](O)C#CC1=CC(=O)OC1	34876132	166611745	/nfs/dbraw/zinc/61/17/45/166611745.db2.gz	BSQKTGUOAKKNOV-SECBINFHSA-N	0	0	180.203	0.490	10	30		ACEERN
CC(C)[C@H](O)[C@@H](C)C=O	39650794	166611759	/nfs/dbraw/zinc/61/17/59/166611759.db2.gz	QCIZYYYFUPFZGO-BQBZGAKWSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)[C@H](O)[C@H]1CCOS1(=O)=O	5411387	166612441	/nfs/dbraw/zinc/61/24/41/166612441.db2.gz	WBNMLRBTZYYUJB-RQJHMYQMSA-N	0	0	194.252	0.122	10	30		ACEERN
CC(C)[C@H]1O[C@@]1(C#N)CO	39132076	166621822	/nfs/dbraw/zinc/62/18/22/166621822.db2.gz	UMJYYLQSMVZWHC-RQJHMYQMSA-N	0	0	141.170	0.296	10	30		ACEERN
CC(C)[C@H]1OC[C@](C)(C=O)O1	39063194	166622298	/nfs/dbraw/zinc/62/22/98/166622298.db2.gz	SLDZJGYIKRDTMX-YUMQZZPRSA-N	0	0	158.197	0.973	10	30		ACEERN
CC(C)[C@]1(C)NC(=O)N(CC#N)C1=O	57845184	166623657	/nfs/dbraw/zinc/62/36/57/166623657.db2.gz	NXEKUMAGNQRCGD-VIFPVBQESA-N	0	0	195.222	0.476	10	30		ACEERN
CC(C)c1c(C#N)nnn1CCO	62305253	166624475	/nfs/dbraw/zinc/62/44/75/166624475.db2.gz	CPMQXRCKJSAPKW-UHFFFAOYSA-N	0	0	180.211	0.265	10	30		ACEERN
CC(C)c1c(C#N)nnn1C	62298154	166624536	/nfs/dbraw/zinc/62/45/36/166624536.db2.gz	CDMIYCAYZXRPSL-UHFFFAOYSA-N	0	0	150.185	0.810	10	30		ACEERN
CC(C)[N+](C)(C)CC(=O)[O-]	27618223	166624668	/nfs/dbraw/zinc/62/46/68/166624668.db2.gz	XNLCXLPLUFBBQX-UHFFFAOYSA-O	0	0	146.210	0.556	10	30		ACEERN
CC(C)c1nc(N)c(C#N)[nH]1	84248776	166639885	/nfs/dbraw/zinc/63/98/85/166639885.db2.gz	UZNNZKABHPSPKH-UHFFFAOYSA-N	0	0	150.185	0.987	10	30		ACEERN
CC(C)n1nc(N)c(C#N)n1	39103048	166652314	/nfs/dbraw/zinc/65/23/14/166652314.db2.gz	MXBPDEAWMVXLBC-UHFFFAOYSA-N	0	0	151.173	0.313	10	30		ACEERN
CC/C(C)=N/NC(=S)NN	38802301	166657844	/nfs/dbraw/zinc/65/78/44/166657844.db2.gz	QFSLMLXSXCZYTA-XBXARRHUSA-N	0	0	160.246	0.110	10	30		ACEERN
CCC(C)N=NC(=N)c1cnccn1	44548065	166658685	/nfs/dbraw/zinc/65/86/85/166658685.db2.gz	QOMGNDHCNFQTLB-NTUHNPAUSA-N	0	0	191.238	0.968	10	30		ACEERN
CCN=C(NC#N)NCC	39251361	166660383	/nfs/dbraw/zinc/66/03/83/166660383.db2.gz	YDBVOIOWLRNAPS-UHFFFAOYSA-N	0	0	140.190	0.042	10	30		ACEERN
CC/N=C(/C#N)NCC	17211432	166661020	/nfs/dbraw/zinc/66/10/20/166661020.db2.gz	NHDDPLNHHZPNBD-UHFFFAOYSA-N	0	0	125.175	0.538	10	30		ACEERN
CCC=Nc1ccnc(=O)[nH]1	59791353	166661311	/nfs/dbraw/zinc/66/13/11/166661311.db2.gz	SPQHXGCGDUBTSV-XBXARRHUSA-N	0	0	151.169	0.882	10	30		ACEERN
CC1(C)C(=O)N[C@@H]1C#N	34266202	166666173	/nfs/dbraw/zinc/66/61/73/166666173.db2.gz	PHIJVCOMUJHKFM-SCSAIBSYSA-N	0	0	124.143	0.035	10	30		ACEERN
C#CCC[C@@H]1CCCNC1=O	133786157	343926635	/nfs/dbraw/zinc/92/66/35/343926635.db2.gz	VUSAUKOIQBXQEC-MRVPVSSYSA-N	0	0	151.209	0.926	10	30		ACEERN
CC1(C)CN[C@@H](C#N)CO1	82410237	166682449	/nfs/dbraw/zinc/68/24/49/166682449.db2.gz	FMCPIMNTIBAZTG-LURJTMIESA-N	0	0	140.186	0.277	10	30		ACEERN
CC1(C)C[C@@H]1NS(=O)(=O)CC#N	45136924	166686646	/nfs/dbraw/zinc/68/66/46/166686646.db2.gz	QNWCSIHWZRPFQH-LURJTMIESA-N	0	0	188.252	0.228	10	30		ACEERN
CC1(C)C[C@H]1NCC#N	45119907	166690764	/nfs/dbraw/zinc/69/07/64/166690764.db2.gz	RNKCTAPILIVWEV-ZCFIWIBFSA-N	0	0	124.187	0.898	10	30		ACEERN
CC1(C)C[C@H]2O[C@@]2(C#N)C1=O	39111510	166691742	/nfs/dbraw/zinc/69/17/42/166691742.db2.gz	VVRXGAGFFMVTBM-SVGQVSJJSA-N	0	0	151.165	0.647	10	30		ACEERN
CC1(C)OC[C@H]([C@@H]2CO2)O1	39115838	166696143	/nfs/dbraw/zinc/69/61/43/166696143.db2.gz	VFFXYLYACPOCSJ-NTSWFWBYSA-N	0	0	144.170	0.537	10	30		ACEERN
CC1(C)OCC[C@H](C=O)CO1	142774423	166696361	/nfs/dbraw/zinc/69/63/61/166696361.db2.gz	NDWPAXBKBLMDPF-SSDOTTSWSA-N	0	0	158.197	0.975	10	30		ACEERN
CC1(C)OC[C@@H](O)[C@H](C#N)CO1	5741918	166696418	/nfs/dbraw/zinc/69/64/18/166696418.db2.gz	XEUJWYSNNKRFIW-RNFRBKRXSA-N	0	0	171.196	0.270	10	30		ACEERN
CC1(C)OC[C@@H]([C@@H]2CO2)O1	39416710	166696423	/nfs/dbraw/zinc/69/64/23/166696423.db2.gz	VFFXYLYACPOCSJ-WDSKDSINSA-N	0	0	144.170	0.537	10	30		ACEERN
CC1(C)OC[C@H](C#N)[C@@]1(C)O	37633261	166696948	/nfs/dbraw/zinc/69/69/48/166696948.db2.gz	BJDCNFTXJUMDMO-POYBYMJQSA-N	0	0	155.197	0.686	10	30		ACEERN
CC1(C)[C@@H](C=O)[C@@]1(C)[N+](=O)[O-]	39063052	166697392	/nfs/dbraw/zinc/69/73/92/166697392.db2.gz	HRFHCZAJEGWHDM-IYSWYEEDSA-N	0	0	157.169	0.877	10	30		ACEERN
CC1(C)[C@@H](C=O)[C@]1(C)[N+](=O)[O-]	39063053	166697652	/nfs/dbraw/zinc/69/76/52/166697652.db2.gz	HRFHCZAJEGWHDM-VDTYLAMSSA-N	0	0	157.169	0.877	10	30		ACEERN
CC1(C=O)COC(C)(C)OC1	39063228	166703064	/nfs/dbraw/zinc/70/30/64/166703064.db2.gz	OPUYRDYGFUDWJG-UHFFFAOYSA-N	0	0	158.197	0.975	10	30		ACEERN
CC1(CCC#CCO)OCCO1	205116876	166704219	/nfs/dbraw/zinc/70/42/19/166704219.db2.gz	MFFCNCHOAWLNPN-UHFFFAOYSA-N	0	0	170.208	0.525	10	30		ACEERN
Cc1cc(=O)c2c([nH]1)NC(=O)[C@@H]2C	37637919	166721186	/nfs/dbraw/zinc/72/11/86/166721186.db2.gz	AXPNOMLKBPFGKR-VDTYLAMSSA-N	0	0	178.191	0.254	10	30		ACEERN
CC1=CO[C@](C)(C=O)CO1	39061128	166730992	/nfs/dbraw/zinc/73/09/92/166730992.db2.gz	HWGYFNJDIBZFKN-SSDOTTSWSA-N	0	0	142.154	0.852	10	30		ACEERN
CC1=C[C@H]2O[C@@]2(C)C1=O	205561723	166732358	/nfs/dbraw/zinc/73/23/58/166732358.db2.gz	ZFKWOWPFPXKRDV-IYSWYEEDSA-N	0	0	124.139	0.673	10	30		ACEERN
CCC(=O)C1=CC[C@H](O)[C@@H](OC)O1	255971336	166755606	/nfs/dbraw/zinc/75/56/06/166755606.db2.gz	FFRSWLAHHUJDHE-CBAPKCEASA-N	0	0	186.207	0.603	10	30		ACEERN
CCC(=O)C1=CC[C@H](O)[C@H](OC)O1	255971337	166755993	/nfs/dbraw/zinc/75/59/93/166755993.db2.gz	FFRSWLAHHUJDHE-IONNQARKSA-N	0	0	186.207	0.603	10	30		ACEERN
CCC(=N\NC(N)=S)/C(C)=N\O	103558246	166757460	/nfs/dbraw/zinc/75/74/60/166757460.db2.gz	NBERQTINSJRNGR-DLXYCIEHSA-N	0	0	188.256	0.436	10	30		ACEERN
CCC(=O)N1CCC(=NO)CC1	19424548	166761396	/nfs/dbraw/zinc/76/13/96/166761396.db2.gz	WMGIHEJSBNOKRL-UHFFFAOYSA-N	0	0	170.212	0.849	10	30		ACEERN
CCC(=O)N1CCC[C@@H](C=O)C1	19678490	166762347	/nfs/dbraw/zinc/76/23/47/166762347.db2.gz	PTGBYKRYIRFAFU-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
CCC(=O)N1CCN([C@@H](C)C#N)CC1	70994996	166764110	/nfs/dbraw/zinc/76/41/10/166764110.db2.gz	IRODXVFWSDWNIA-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CCC(=O)NCCS	5138359	166765972	/nfs/dbraw/zinc/76/59/72/166765972.db2.gz	WNZWVZCUFRJIBG-UHFFFAOYSA-N	0	0	133.216	0.442	10	30		ACEERN
CCC(=O)NC(C)(C)/C(N)=N/O	40371205	166766177	/nfs/dbraw/zinc/76/61/77/166766177.db2.gz	YPOPVQPAJXAJGE-UHFFFAOYSA-N	0	0	173.216	0.038	10	30		ACEERN
CCC(=O)NCc1cccc(C#N)n1	34061072	166766633	/nfs/dbraw/zinc/76/66/33/166766633.db2.gz	FIKTVAHTIUHTHB-UHFFFAOYSA-N	0	0	189.218	0.979	10	30		ACEERN
CCC(=O)NC1=CC(=O)C=CC1=O	211772059	166767007	/nfs/dbraw/zinc/76/70/07/166767007.db2.gz	YRYQXWZUGJOKKT-UHFFFAOYSA-N	0	0	179.175	0.105	10	30		ACEERN
CCC(=O)N[C@H](C#N)C1CC1	70650618	166767688	/nfs/dbraw/zinc/76/76/88/166767688.db2.gz	LIMLXZSAWCEWAZ-SSDOTTSWSA-N	0	0	152.197	0.815	10	30		ACEERN
CCC(=O)OC[C@@H]1CO1	33506343	166773230	/nfs/dbraw/zinc/77/32/30/166773230.db2.gz	QNAJAJLBHMMOJB-YFKPBYRVSA-N	0	0	130.143	0.338	10	30		ACEERN
CCC(C=O)(CC)CO	1995251	166786426	/nfs/dbraw/zinc/78/64/26/166786426.db2.gz	RCQAUUCWIIQGEP-UHFFFAOYSA-N	0	0	130.187	0.984	10	30		ACEERN
CCC/C(C)=N/NC(N)=S	38821177	166802388	/nfs/dbraw/zinc/80/23/88/166802388.db2.gz	ATFQXYQKXBTCBO-VMPITWQZSA-N	0	0	159.258	0.996	10	30		ACEERN
CCC1(CC)C(=O)NCC(C=O)=C1O	105336742	166805247	/nfs/dbraw/zinc/80/52/47/166805247.db2.gz	DOTDDVWFYJLMGR-SSDOTTSWSA-N	0	0	197.234	0.307	10	30		ACEERN
CCC1(CC)C(=O)NCC(C=O)=C1O	105336736	166806703	/nfs/dbraw/zinc/80/67/03/166806703.db2.gz	DOTDDVWFYJLMGR-ZETCQYMHSA-N	0	0	197.234	0.307	10	30		ACEERN
CCCC(=O)N(C)CC=O	19679296	166817845	/nfs/dbraw/zinc/81/78/45/166817845.db2.gz	SUWZVMNRTHLKCM-UHFFFAOYSA-N	0	0	143.186	0.444	10	30		ACEERN
CCCC(=O)NCCC=O	19780514	166822569	/nfs/dbraw/zinc/82/25/69/166822569.db2.gz	XTRBHTZQLFUJER-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
CCCCC(=O)NCCC=O	19780517	166845223	/nfs/dbraw/zinc/84/52/23/166845223.db2.gz	JGDONKIFNCFKBJ-UHFFFAOYSA-N	0	0	157.213	0.882	10	30		ACEERN
CCCCC(=O)NO	5138373	166845468	/nfs/dbraw/zinc/84/54/68/166845468.db2.gz	ZMJLZDJLNRHSSQ-UHFFFAOYSA-N	0	0	117.148	0.682	10	30		ACEERN
CCCCCOC(=O)[C@H](N)CS	40954294	166869500	/nfs/dbraw/zinc/86/95/00/166869500.db2.gz	BONULAJDJRNHQB-SSDOTTSWSA-N	0	0	191.296	0.977	10	30		ACEERN
CCCCN(CC(N)=O)[C@@H](C)C#N	43522380	166885208	/nfs/dbraw/zinc/88/52/08/166885208.db2.gz	OCDNJCWPNXDCGO-QMMMGPOBSA-N	0	0	183.255	0.486	10	30		ACEERN
CCCCNC(=O)N(C)CC#N	45049523	166895846	/nfs/dbraw/zinc/89/58/46/166895846.db2.gz	UAOQCQSXEGERCI-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
CCCCOCC(=O)NOC(C)=O	45820157	166905709	/nfs/dbraw/zinc/90/57/09/166905709.db2.gz	AZNAOBHIIDEOOC-UHFFFAOYSA-N	0	0	189.211	0.397	10	30		ACEERN
CCCCOC/C(N)=N/O	37093632	166906206	/nfs/dbraw/zinc/90/62/06/166906206.db2.gz	GSWZIVFIZRDSRP-UHFFFAOYSA-N	0	0	146.190	0.550	10	30		ACEERN
CCCC[C@@H](O)C=O	2006739	166919762	/nfs/dbraw/zinc/91/97/62/166919762.db2.gz	BRZMRZVKWQWYPJ-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
CCCC[C@H](C#N)C(N)=O	2036381	166921521	/nfs/dbraw/zinc/92/15/21/166921521.db2.gz	MVBPEEDHRGVICS-ZCFIWIBFSA-N	0	0	140.186	0.802	10	30		ACEERN
CCCC[C@@H]1N/C(=N\O)CNC1=O	39115148	166921911	/nfs/dbraw/zinc/92/19/11/166921911.db2.gz	NELBQMZXFGVYDZ-LURJTMIESA-N	0	0	185.227	0.052	10	30		ACEERN
C#CC[C@@H]1CCNC1=O	133852035	343928264	/nfs/dbraw/zinc/92/82/64/343928264.db2.gz	JVAGGKWPUOXLPB-ZCFIWIBFSA-N	0	0	123.155	0.146	10	30		ACEERN
C#CC[C@H]1CCNC1=O	133852259	343928265	/nfs/dbraw/zinc/92/82/65/343928265.db2.gz	JVAGGKWPUOXLPB-LURJTMIESA-N	0	0	123.155	0.146	10	30		ACEERN
CCCN(CC#N)[C@H](C)C(N)=O	45092513	166947349	/nfs/dbraw/zinc/94/73/49/166947349.db2.gz	HJQZNPACVJKZEB-SSDOTTSWSA-N	0	0	169.228	0.096	10	30		ACEERN
CCCN(CC#N)[C@@H](C)C(N)=O	45092512	166947355	/nfs/dbraw/zinc/94/73/55/166947355.db2.gz	HJQZNPACVJKZEB-ZETCQYMHSA-N	0	0	169.228	0.096	10	30		ACEERN
CCCN(CC#N)CC(=O)NC1CC1	45092623	166947410	/nfs/dbraw/zinc/94/74/10/166947410.db2.gz	ORCBAESOWVWGEO-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CCCN(CC#N)CCOCCO	45092699	166947830	/nfs/dbraw/zinc/94/78/30/166947830.db2.gz	GTKONXHMDBLRIP-UHFFFAOYSA-N	0	0	186.255	0.231	10	30		ACEERN
CCCN(CC#N)[C@@H](C)C(=O)N(C)C	45092476	166948027	/nfs/dbraw/zinc/94/80/27/166948027.db2.gz	IKJKXRMPMBJKDA-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CCCN(CC#N)C(=O)[C@H]1CCCO1	44427677	166948401	/nfs/dbraw/zinc/94/84/01/166948401.db2.gz	OQTPJMPJNRPVDY-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
CCCN(CC#N)[C@@H](C)C(=O)OC	45092722	166948701	/nfs/dbraw/zinc/94/87/01/166948701.db2.gz	DYTPSOOELIDKFJ-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCCN(CC(=O)OC)[C@H](C)C#N	50065706	166949080	/nfs/dbraw/zinc/94/90/80/166949080.db2.gz	XIEPPOJKVGNFDA-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCCN(CC#N)CC(=O)NC(C)C	45092601	166949258	/nfs/dbraw/zinc/94/92/58/166949258.db2.gz	RIGDCOFMFVPEPI-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CCCN(CC#N)S(C)(=O)=O	45092443	166949261	/nfs/dbraw/zinc/94/92/61/166949261.db2.gz	DYUHRBOFAFWGSS-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
CCCNC(=NN)c1cnccn1	50891844	166956968	/nfs/dbraw/zinc/95/69/68/166956968.db2.gz	FQWIFRUHWHDRKI-UHFFFAOYSA-N	0	0	179.227	0.097	10	30		ACEERN
CCCNC(=O)CN[C@@H](C)C#N	43514927	166977226	/nfs/dbraw/zinc/97/72/26/166977226.db2.gz	QLIZTMQVNXQZDQ-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
CCCNC(=O)CCS	60049953	166977264	/nfs/dbraw/zinc/97/72/64/166977264.db2.gz	OFUXIUBDSACZEM-UHFFFAOYSA-N	0	0	147.243	0.833	10	30		ACEERN
CCCNC(=O)CCN[C@@H](C#N)CC	45073623	166977625	/nfs/dbraw/zinc/97/76/25/166977625.db2.gz	LVHQIRHWOPTNIJ-SECBINFHSA-N	0	0	197.282	0.794	10	30		ACEERN
CCCNC(=O)CN[C@H](C)C#N	43514928	166978258	/nfs/dbraw/zinc/97/82/58/166978258.db2.gz	QLIZTMQVNXQZDQ-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
CCCNC(=O)CN[C@@H](C#N)CC	43540131	166978722	/nfs/dbraw/zinc/97/87/22/166978722.db2.gz	XZMKGQKDOCEVCV-MRVPVSSYSA-N	0	0	183.255	0.404	10	30		ACEERN
CCCNC(=O)CCNCC#N	45074004	166978804	/nfs/dbraw/zinc/97/88/04/166978804.db2.gz	QHQFAXVOQMHPBS-UHFFFAOYSA-N	0	0	169.228	0.016	10	30		ACEERN
CCCNC(=O)CCC#N	49804443	166978902	/nfs/dbraw/zinc/97/89/02/166978902.db2.gz	SKFVRTZZCQHKFA-UHFFFAOYSA-N	0	0	140.186	0.816	10	30		ACEERN
CCCNC(=O)NC(=O)CC#N	33506596	166979794	/nfs/dbraw/zinc/97/97/94/166979794.db2.gz	IPYUASJGSWVYAY-UHFFFAOYSA-N	0	0	169.184	0.136	10	30		ACEERN
CCCNC(=O)N[C@H](C)C#N	40220940	166979982	/nfs/dbraw/zinc/97/99/82/166979982.db2.gz	GINIEZSMUQPKIE-ZCFIWIBFSA-N	0	0	155.201	0.608	10	30		ACEERN
CCC[NH2+][C@@H](CS)C(=O)[O-]	13472437	166994312	/nfs/dbraw/zinc/99/43/12/166994312.db2.gz	GRSMEHYGTYJDFA-YFKPBYRVSA-N	0	0	163.242	0.369	10	30		ACEERN
CCCN[C@@](C)(C#N)COC	45209318	166997915	/nfs/dbraw/zinc/99/79/15/166997915.db2.gz	ZSEDHCXGENSFGZ-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCN[C@H](C#N)COCCOC	45326161	166998000	/nfs/dbraw/zinc/99/80/00/166998000.db2.gz	MMVMRAOLKKOTKH-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CCCN[C@H](C#N)CSCCO	45333293	166998414	/nfs/dbraw/zinc/99/84/14/166998414.db2.gz	LXCXEJIFPSLAMI-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
CCCN[C@H](C#N)CN(C)CCOC	45318932	166998548	/nfs/dbraw/zinc/99/85/48/166998548.db2.gz	ZXLVGOJJMHPERW-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCCN[C@H](C)C#N	20177381	167001171	/nfs/dbraw/zinc/00/11/71/167001171.db2.gz	YLKVFUGRWQHSBV-ZCFIWIBFSA-N	0	0	112.176	0.898	10	30		ACEERN
CCCN[C@](C)(C#N)CN(C)C	45175673	167001910	/nfs/dbraw/zinc/00/19/10/167001910.db2.gz	ICNUBKBOCVMRLS-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
CCCN[C@](C)(C#N)COC	45209315	167002005	/nfs/dbraw/zinc/00/20/05/167002005.db2.gz	ZSEDHCXGENSFGZ-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCN[C@](C)(C#N)Cn1cncn1	45206912	167002339	/nfs/dbraw/zinc/00/23/39/167002339.db2.gz	JSFZAWIFXYSDRA-SECBINFHSA-N	0	0	193.254	0.560	10	30		ACEERN
CCC[NH2+][C@H](CS)C(=O)[O-]	13472438	167002506	/nfs/dbraw/zinc/00/25/06/167002506.db2.gz	GRSMEHYGTYJDFA-RXMQYKEDSA-N	0	0	163.242	0.369	10	30		ACEERN
CCCN[C@]1(C#N)CCN(C)C1	61990848	167005399	/nfs/dbraw/zinc/00/53/99/167005399.db2.gz	NAALIIHBZWVTMU-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
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CCCOC[C@@](C)(C#N)NC	45213318	167013147	/nfs/dbraw/zinc/01/31/47/167013147.db2.gz	PZYAARNPHDLOLV-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCOC[C@@](C)(N)C#N	45213315	167013291	/nfs/dbraw/zinc/01/32/91/167013291.db2.gz	DQZKCFDHQZQHBJ-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
CCCOC[C@@H](C#N)NC	45330200	167013722	/nfs/dbraw/zinc/01/37/22/167013722.db2.gz	CZTDWBORWJOWMA-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CCCOC[C@](C)(N)C#N	45213312	167013727	/nfs/dbraw/zinc/01/37/27/167013727.db2.gz	DQZKCFDHQZQHBJ-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
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CCCOC[C@](C)(C#N)NC	45213321	167013801	/nfs/dbraw/zinc/01/38/01/167013801.db2.gz	PZYAARNPHDLOLV-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCOC[C@@H](C#N)NCC	45330206	167014231	/nfs/dbraw/zinc/01/42/31/167014231.db2.gz	NIVQNGPGACSUOA-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCOC[C@H](C#N)NCC	45330209	167014456	/nfs/dbraw/zinc/01/44/56/167014456.db2.gz	NIVQNGPGACSUOA-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCO[C@@H](C)/C(N)=N/O	43516896	167014735	/nfs/dbraw/zinc/01/47/35/167014735.db2.gz	PIKYHGGICVLLBM-YFKPBYRVSA-N	0	0	146.190	0.548	10	30		ACEERN
CCCOC[C@H](C#N)NC	45330203	167014792	/nfs/dbraw/zinc/01/47/92/167014792.db2.gz	CZTDWBORWJOWMA-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCCOC[C@@H](N)C#N	45330198	167015187	/nfs/dbraw/zinc/01/51/87/167015187.db2.gz	QKNWWZMYSXEMNQ-LURJTMIESA-N	0	0	128.175	0.264	10	30		ACEERN
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CCCOC[C@H](N)C#N	45330196	167015218	/nfs/dbraw/zinc/01/52/18/167015218.db2.gz	QKNWWZMYSXEMNQ-ZCFIWIBFSA-N	0	0	128.175	0.264	10	30		ACEERN
CCCO[C@H](C)/C(N)=N/O	43516897	167016013	/nfs/dbraw/zinc/01/60/13/167016013.db2.gz	PIKYHGGICVLLBM-RXMQYKEDSA-N	0	0	146.190	0.548	10	30		ACEERN
C#CCC[C@@H]1CCNC1=O	133886724	343928844	/nfs/dbraw/zinc/92/88/44/343928844.db2.gz	PNUADXGVMSATRW-SSDOTTSWSA-N	0	0	137.182	0.536	10	30		ACEERN
CCCS(=O)(=O)NC(C)(C)C#N	40349757	167020880	/nfs/dbraw/zinc/02/08/80/167020880.db2.gz	SAPKNYIEXHIZMD-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
CCCS(=O)(=O)N[C@H](C)C#N	40362733	167020918	/nfs/dbraw/zinc/02/09/18/167020918.db2.gz	WCURTQBNBFZYSS-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
CCCOc1n[nH]c(N)c1C#N	22214379	167021299	/nfs/dbraw/zinc/02/12/99/167021299.db2.gz	LVANACATWKSDKX-UHFFFAOYSA-N	0	0	166.184	0.652	10	30		ACEERN
CCCS(=O)(=O)N(C)CCC#N	19834010	167021313	/nfs/dbraw/zinc/02/13/13/167021313.db2.gz	JPMGINYUXUCKRP-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
CCCS(=O)(=O)N(C)CC#N	45049729	167021957	/nfs/dbraw/zinc/02/19/57/167021957.db2.gz	IBPVHMOMGBOBME-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
CCCSC[C@H](N)C#N	45333636	167023900	/nfs/dbraw/zinc/02/39/00/167023900.db2.gz	HSWSUMMHPHVWSB-ZCFIWIBFSA-N	0	0	144.243	0.980	10	30		ACEERN
CCCSC/C(N)=N/O	19870325	167025179	/nfs/dbraw/zinc/02/51/79/167025179.db2.gz	IYVAIDVMDNQKFU-UHFFFAOYSA-N	0	0	148.231	0.876	10	30		ACEERN
CCC[C@@H](C#N)NC(C)=O	40352983	167025657	/nfs/dbraw/zinc/02/56/57/167025657.db2.gz	GNMPNRWZFIKEIO-ZETCQYMHSA-N	0	0	140.186	0.815	10	30		ACEERN
CCC[C@@H](C#N)[C@@H](O)CO	34518849	167025838	/nfs/dbraw/zinc/02/58/38/167025838.db2.gz	ARXJJKLEPMPINS-BQBZGAKWSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@@H](C#N)N1C(=O)[C@H]2C[C@H]2C1=O	40365923	167026054	/nfs/dbraw/zinc/02/60/54/167026054.db2.gz	NVPBYCHXBKHFCB-BIIVOSGPSA-N	0	0	192.218	0.684	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NCCOC	44808756	167026120	/nfs/dbraw/zinc/02/61/20/167026120.db2.gz	OTYHMGKEAHOHOM-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)CO	75528996	167026161	/nfs/dbraw/zinc/02/61/61/167026161.db2.gz	ARXJJKLEPMPINS-NKWVEPMBSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NCCO	44824017	167026207	/nfs/dbraw/zinc/02/62/07/167026207.db2.gz	AUPTXLGDYFCTOQ-ZETCQYMHSA-N	0	0	170.212	0.035	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(C)C[C@@H](C)O	51838980	167026251	/nfs/dbraw/zinc/02/62/51/167026251.db2.gz	NZQPFAQZVMOZAW-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
CCC[C@@H](C#N)N1C(=O)COCC1=O	41043022	167026374	/nfs/dbraw/zinc/02/63/74/167026374.db2.gz	KPDILNYAQYQVFH-ZETCQYMHSA-N	0	0	196.206	0.064	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(C)C[C@H](C)O	51838984	167026600	/nfs/dbraw/zinc/02/66/00/167026600.db2.gz	NZQPFAQZVMOZAW-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NC	44808832	167026866	/nfs/dbraw/zinc/02/68/66/167026866.db2.gz	UNFDWWDHBJLKLI-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(CC)CCO	44823851	167027075	/nfs/dbraw/zinc/02/70/75/167027075.db2.gz	VXKNSYHQNMSHMX-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
CCC[C@@H](C#N)N1C(=O)C=C(C)C1=O	40222355	167027095	/nfs/dbraw/zinc/02/70/95/167027095.db2.gz	XTDBCQARYZMXBN-QMMMGPOBSA-N	0	0	192.218	0.994	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N1CCOCC1	44808672	167027160	/nfs/dbraw/zinc/02/71/60/167027160.db2.gz	KBMRCFOTYBZHDG-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
CCC[C@@H](C#N)N1CCC1=O	104839576	167027194	/nfs/dbraw/zinc/02/71/94/167027194.db2.gz	JTKPZOMXJWVYRQ-ZETCQYMHSA-N	0	0	152.197	0.911	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NCC(=O)OC	44810622	167027205	/nfs/dbraw/zinc/02/72/05/167027205.db2.gz	BMEBGXXQBIUIHH-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
CCC[C@@H](C#N)N1C(=O)C=CC1=O	40222312	167027490	/nfs/dbraw/zinc/02/74/90/167027490.db2.gz	PFXIBMAJZCPILB-ZETCQYMHSA-N	0	0	178.191	0.604	10	30		ACEERN
CCC[C@@H](C#N)NS(C)(=O)=O	40363997	167027566	/nfs/dbraw/zinc/02/75/66/167027566.db2.gz	COFGZLYEJGUNSB-LURJTMIESA-N	0	0	176.241	0.228	10	30		ACEERN
CCC[C@@H](C#N)C(=O)NCCCO	52855573	167027594	/nfs/dbraw/zinc/02/75/94/167027594.db2.gz	RRBVAUAJUHJJTF-QMMMGPOBSA-N	0	0	184.239	0.425	10	30		ACEERN
CCC[C@@H](C#N)N1C(=O)CCC1=O	40222373	167027804	/nfs/dbraw/zinc/02/78/04/167027804.db2.gz	RYUKPFCMLOKRFA-ZETCQYMHSA-N	0	0	180.207	0.828	10	30		ACEERN
CCC[C@@H](C#N)C(=O)N(C)CCO	44823840	167027933	/nfs/dbraw/zinc/02/79/33/167027933.db2.gz	LKWLGXCZYBPMSP-QMMMGPOBSA-N	0	0	184.239	0.377	10	30		ACEERN
C#CC[C@@H](C)N1CC(=O)CC1=O	133903220	343929294	/nfs/dbraw/zinc/92/92/94/343929294.db2.gz	JKIWQOBDWKDGKH-SSDOTTSWSA-N	0	0	165.192	0.200	10	30		ACEERN
CCC[C@@H](C)NC(=O)C/C(N)=N/O	36929705	167032290	/nfs/dbraw/zinc/03/22/90/167032290.db2.gz	LGRDCYNYSHBGJJ-ZCFIWIBFSA-N	0	0	187.243	0.428	10	30		ACEERN
CCC[C@@H](C)NC(=O)CN(C)CC#N	45060204	167032972	/nfs/dbraw/zinc/03/29/72/167032972.db2.gz	ZSIAZZGUHZFKTP-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCC[C@@H](C=O)OC(C)=O	75529446	167039680	/nfs/dbraw/zinc/03/96/80/167039680.db2.gz	KLCJXOPUCJLTHE-ZETCQYMHSA-N	0	0	144.170	0.917	10	30		ACEERN
C#CC[C@@H]1CCCCNC1=O	133946805	343930180	/nfs/dbraw/zinc/93/01/80/343930180.db2.gz	PWWHAMKPVBEWDK-MRVPVSSYSA-N	0	0	151.209	0.926	10	30		ACEERN
CCC[C@@H](O)[C@H](C)C=O	37631491	167050527	/nfs/dbraw/zinc/05/05/27/167050527.db2.gz	YBBDWUNMKJLCJP-RNFRBKRXSA-N	0	0	130.187	0.982	10	30		ACEERN
CCC[C@@H](O)[C@H](C#N)CO	75529007	167050784	/nfs/dbraw/zinc/05/07/84/167050784.db2.gz	JATDAYSDJUUUFD-RNFRBKRXSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@@H](O)[C@@H](C)C=O	37631487	167051625	/nfs/dbraw/zinc/05/16/25/167051625.db2.gz	YBBDWUNMKJLCJP-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
CCC[C@@H](O)[C@@H](C#N)CO	75529009	167051646	/nfs/dbraw/zinc/05/16/46/167051646.db2.gz	JATDAYSDJUUUFD-NKWVEPMBSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@@](C)(C=O)CO	39238217	167054948	/nfs/dbraw/zinc/05/49/48/167054948.db2.gz	FKNUYPBTCINVEP-ZETCQYMHSA-N	0	0	130.187	0.984	10	30		ACEERN
CCC[C@@H]1NC(=O)N(CC#N)C1=O	19519711	167055528	/nfs/dbraw/zinc/05/55/28/167055528.db2.gz	FMBDFVAYVQSDTP-LURJTMIESA-N	0	0	181.195	0.230	10	30		ACEERN
CCC[C@@H]1COS(=O)(=O)O1	100284951	167055917	/nfs/dbraw/zinc/05/59/17/167055917.db2.gz	PXTRGXMFFGBWFT-RXMQYKEDSA-N	0	0	166.198	0.447	10	30		ACEERN
CCC[C@@H]1OC[C@H](C=O)O1	39061363	167056166	/nfs/dbraw/zinc/05/61/66/167056166.db2.gz	KKQNQDDEBKEOJG-NKWVEPMBSA-N	0	0	144.170	0.727	10	30		ACEERN
CCC[C@@H]1O[C@]1(CC)C(N)=O	2015519	167056245	/nfs/dbraw/zinc/05/62/45/167056245.db2.gz	WBLPIVIXQOFTPQ-XPUUQOCRSA-N	0	0	157.213	0.819	10	30	in-man	ACEERN
CCC[C@@H]1NC(=O)N(C[C@H]2CO2)C1=O	19388486	167056397	/nfs/dbraw/zinc/05/63/97/167056397.db2.gz	FQPYXJDVXCCPCJ-BQBZGAKWSA-N	0	0	198.222	0.106	10	30		ACEERN
CCC[C@@H]1O[C@@]1(CC)C(N)=O	2015517	167056550	/nfs/dbraw/zinc/05/65/50/167056550.db2.gz	WBLPIVIXQOFTPQ-POYBYMJQSA-N	0	0	157.213	0.819	10	30	in-man	ACEERN
CCC[C@@H]1NC(=O)N(C[C@@H]2CO2)C1=O	19388481	167056558	/nfs/dbraw/zinc/05/65/58/167056558.db2.gz	FQPYXJDVXCCPCJ-RQJHMYQMSA-N	0	0	198.222	0.106	10	30		ACEERN
CCC[C@@]1(C(N)=O)O[C@H]1C	45795770	167058294	/nfs/dbraw/zinc/05/82/94/167058294.db2.gz	KZWAJILTVWSJMI-CAHLUQPWSA-N	0	0	143.186	0.429	10	30		ACEERN
CCC[C@@]1(C(N)=O)O[C@@H]1C	45795769	167060429	/nfs/dbraw/zinc/06/04/29/167060429.db2.gz	KZWAJILTVWSJMI-IYSWYEEDSA-N	0	0	143.186	0.429	10	30		ACEERN
CCC[C@H](C#N)[C@@H](O)CO	75529003	167061033	/nfs/dbraw/zinc/06/10/33/167061033.db2.gz	ARXJJKLEPMPINS-RQJHMYQMSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)CO	75528999	167061075	/nfs/dbraw/zinc/06/10/75/167061075.db2.gz	ARXJJKLEPMPINS-RNFRBKRXSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@H](C#N)NS(C)(=O)=O	40363999	167061166	/nfs/dbraw/zinc/06/11/66/167061166.db2.gz	COFGZLYEJGUNSB-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
CCC[C@H](C#N)C(=O)N(C)C[C@H](C)O	51838986	167061305	/nfs/dbraw/zinc/06/13/05/167061305.db2.gz	NZQPFAQZVMOZAW-DTWKUNHWSA-N	0	0	198.266	0.765	10	30		ACEERN
CCC[C@H](C#N)N1C(=O)C=C(C)C1=O	40222357	167061549	/nfs/dbraw/zinc/06/15/49/167061549.db2.gz	XTDBCQARYZMXBN-MRVPVSSYSA-N	0	0	192.218	0.994	10	30		ACEERN
CCC[C@H](C#N)N1C(=O)C=CC1=O	40222313	167061599	/nfs/dbraw/zinc/06/15/99/167061599.db2.gz	PFXIBMAJZCPILB-SSDOTTSWSA-N	0	0	178.191	0.604	10	30		ACEERN
CCC[C@H](C#N)C(=O)NCCO	44824018	167061627	/nfs/dbraw/zinc/06/16/27/167061627.db2.gz	AUPTXLGDYFCTOQ-SSDOTTSWSA-N	0	0	170.212	0.035	10	30		ACEERN
CCC[C@H](C#N)N1C(=O)COCC1=O	41043023	167061775	/nfs/dbraw/zinc/06/17/75/167061775.db2.gz	KPDILNYAQYQVFH-SSDOTTSWSA-N	0	0	196.206	0.064	10	30		ACEERN
CCC[C@H](C#N)C(=O)N(C)C[C@@H](C)O	51838982	167061895	/nfs/dbraw/zinc/06/18/95/167061895.db2.gz	NZQPFAQZVMOZAW-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
CCC[C@H](C#N)C(=O)N1CCOCC1	44808673	167062090	/nfs/dbraw/zinc/06/20/90/167062090.db2.gz	KBMRCFOTYBZHDG-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CCC[C@H](C#N)C(=O)NCC(=O)OC	44810624	167062097	/nfs/dbraw/zinc/06/20/97/167062097.db2.gz	BMEBGXXQBIUIHH-SSDOTTSWSA-N	0	0	198.222	0.215	10	30		ACEERN
CCC[C@H](C#N)N1C(=O)[C@H]2C[C@H]2C1=O	40365924	167062230	/nfs/dbraw/zinc/06/22/30/167062230.db2.gz	NVPBYCHXBKHFCB-PRJMDXOYSA-N	0	0	192.218	0.684	10	30		ACEERN
CCC[C@H](C#N)N1C(=O)CCC1=O	40222375	167062273	/nfs/dbraw/zinc/06/22/73/167062273.db2.gz	RYUKPFCMLOKRFA-SSDOTTSWSA-N	0	0	180.207	0.828	10	30		ACEERN
CCC[C@H](C#N)C(=O)NCCOC	44808757	167062325	/nfs/dbraw/zinc/06/23/25/167062325.db2.gz	OTYHMGKEAHOHOM-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
CCC[C@H](C#N)C(=O)N(CC)CCO	44823852	167062328	/nfs/dbraw/zinc/06/23/28/167062328.db2.gz	VXKNSYHQNMSHMX-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
CCC[C@H](C#N)NC(C)=O	40352985	167062338	/nfs/dbraw/zinc/06/23/38/167062338.db2.gz	GNMPNRWZFIKEIO-SSDOTTSWSA-N	0	0	140.186	0.815	10	30		ACEERN
CCC[C@H](C#N)C(=O)NCCCO	52855575	167062344	/nfs/dbraw/zinc/06/23/44/167062344.db2.gz	RRBVAUAJUHJJTF-MRVPVSSYSA-N	0	0	184.239	0.425	10	30		ACEERN
CCC[C@H](C#N)C(=O)N(C)CCO	44823841	167062500	/nfs/dbraw/zinc/06/25/00/167062500.db2.gz	LKWLGXCZYBPMSP-MRVPVSSYSA-N	0	0	184.239	0.377	10	30		ACEERN
CCC[C@H](C#N)N1CCC1=O	104839579	167062549	/nfs/dbraw/zinc/06/25/49/167062549.db2.gz	JTKPZOMXJWVYRQ-SSDOTTSWSA-N	0	0	152.197	0.911	10	30		ACEERN
CCC[C@H](C#N)C(=O)NC	44808833	167062946	/nfs/dbraw/zinc/06/29/46/167062946.db2.gz	UNFDWWDHBJLKLI-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
CCC[C@H](C)NC(=O)C/C(N)=N/O	36929706	167067133	/nfs/dbraw/zinc/06/71/33/167067133.db2.gz	LGRDCYNYSHBGJJ-LURJTMIESA-N	0	0	187.243	0.428	10	30		ACEERN
CCC[C@H](C)NC(=O)CN(C)CC#N	45060205	167069128	/nfs/dbraw/zinc/06/91/28/167069128.db2.gz	ZSIAZZGUHZFKTP-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCC[C@H](C=O)OC(C)=O	75529447	167073036	/nfs/dbraw/zinc/07/30/36/167073036.db2.gz	KLCJXOPUCJLTHE-SSDOTTSWSA-N	0	0	144.170	0.917	10	30		ACEERN
N#CCNC(=O)[C@@H](N)c1cccs1	134005817	343931632	/nfs/dbraw/zinc/93/16/32/343931632.db2.gz	RIOFKECPLOKBKB-ZETCQYMHSA-N	0	0	195.247	0.388	10	30		ACEERN
CCC[C@H](O)[C@@H](C#N)CO	75529008	167085544	/nfs/dbraw/zinc/08/55/44/167085544.db2.gz	JATDAYSDJUUUFD-BQBZGAKWSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@H](O)[C@H](C#N)CO	75529005	167085832	/nfs/dbraw/zinc/08/58/32/167085832.db2.gz	JATDAYSDJUUUFD-RQJHMYQMSA-N	0	0	143.186	0.279	10	30		ACEERN
CCC[C@H](O)[C@H](C)C=O	37631489	167085908	/nfs/dbraw/zinc/08/59/08/167085908.db2.gz	YBBDWUNMKJLCJP-RQJHMYQMSA-N	0	0	130.187	0.982	10	30		ACEERN
CCC[C@H](O)[C@@H](C)C=O	37631485	167086105	/nfs/dbraw/zinc/08/61/05/167086105.db2.gz	YBBDWUNMKJLCJP-BQBZGAKWSA-N	0	0	130.187	0.982	10	30		ACEERN
CCC[C@H]1NC(=O)N(C[C@H]2CO2)C1=O	19388489	167090003	/nfs/dbraw/zinc/09/00/03/167090003.db2.gz	FQPYXJDVXCCPCJ-NKWVEPMBSA-N	0	0	198.222	0.106	10	30		ACEERN
CCC[C@H]1O[C@@]1(CC)C(N)=O	2015518	167090039	/nfs/dbraw/zinc/09/00/39/167090039.db2.gz	WBLPIVIXQOFTPQ-HTRCEHHLSA-N	0	0	157.213	0.819	10	30	in-man	ACEERN
CCC[C@H]1NC(=O)N(CC#N)C1=O	19519712	167090192	/nfs/dbraw/zinc/09/01/92/167090192.db2.gz	FMBDFVAYVQSDTP-ZCFIWIBFSA-N	0	0	181.195	0.230	10	30		ACEERN
CCC[C@H]1COS(=O)(=O)O1	100284954	167090707	/nfs/dbraw/zinc/09/07/07/167090707.db2.gz	PXTRGXMFFGBWFT-YFKPBYRVSA-N	0	0	166.198	0.447	10	30		ACEERN
CCC[C@H]1OC[C@H](C=O)O1	39061365	167090744	/nfs/dbraw/zinc/09/07/44/167090744.db2.gz	KKQNQDDEBKEOJG-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
CCC[C@H]1O[C@]1(CC)C(N)=O	571	167090933	/nfs/dbraw/zinc/09/09/33/167090933.db2.gz	WBLPIVIXQOFTPQ-SVRRBLITSA-N	0	0	157.213	0.819	10	30	in-man	ACEERN
CCC[C@H]1NC(=O)N(C[C@@H]2CO2)C1=O	19388483	167091059	/nfs/dbraw/zinc/09/10/59/167091059.db2.gz	FQPYXJDVXCCPCJ-RNFRBKRXSA-N	0	0	198.222	0.106	10	30		ACEERN
CCC[C@](C)(C=O)CO	39238216	167092796	/nfs/dbraw/zinc/09/27/96/167092796.db2.gz	FKNUYPBTCINVEP-SSDOTTSWSA-N	0	0	130.187	0.984	10	30		ACEERN
CCCc1c(C#N)nnn1CC#N	62295536	167096171	/nfs/dbraw/zinc/09/61/71/167096171.db2.gz	CWCVSQFFITZTHT-UHFFFAOYSA-N	0	0	175.195	0.626	10	30		ACEERN
CCCc1c(C#N)nnn1C	62298138	167096184	/nfs/dbraw/zinc/09/61/84/167096184.db2.gz	FRNUMKBQVQKKLV-UHFFFAOYSA-N	0	0	150.185	0.639	10	30		ACEERN
CCC[C@]1(C(N)=O)O[C@H]1C	210187811	167097086	/nfs/dbraw/zinc/09/70/86/167097086.db2.gz	KZWAJILTVWSJMI-FSPLSTOPSA-N	0	0	143.186	0.429	10	30		ACEERN
CCC[C@]1(C(N)=O)O[C@@H]1C	210187844	167097211	/nfs/dbraw/zinc/09/72/11/167097211.db2.gz	KZWAJILTVWSJMI-VDTYLAMSSA-N	0	0	143.186	0.429	10	30		ACEERN
CCCc1c[n+]([O-])c(N)c(C#N)n1	39114145	167099391	/nfs/dbraw/zinc/09/93/91/167099391.db2.gz	WYUXQJONRSODQV-UHFFFAOYSA-N	0	0	178.195	0.121	10	30		ACEERN
CCCc1cnc(C#N)c(N)n1	39136034	167107008	/nfs/dbraw/zinc/10/70/08/167107008.db2.gz	RROKBUMJWDPWMX-UHFFFAOYSA-N	0	0	162.196	0.883	10	30		ACEERN
CCCc1[nH]nc(N)c1C#N	39133738	167107336	/nfs/dbraw/zinc/10/73/36/167107336.db2.gz	YWRKFBPYSYYYMN-UHFFFAOYSA-N	0	0	150.185	0.816	10	30		ACEERN
CCCc1nc(N)n(CCC#N)n1	54404687	167108689	/nfs/dbraw/zinc/10/86/89/167108689.db2.gz	FMJVVPNSDAPMHE-UHFFFAOYSA-N	0	0	179.227	0.726	10	30		ACEERN
CCCc1nc(C#N)c(C#N)nc1N	39115260	167111509	/nfs/dbraw/zinc/11/15/09/167111509.db2.gz	FAXYILKTDBGDHK-UHFFFAOYSA-N	0	0	187.206	0.755	10	30		ACEERN
CCCc1nc(N)c(C#N)[nH]1	39048506	167111685	/nfs/dbraw/zinc/11/16/85/167111685.db2.gz	BYBSLZJTPXIDGW-UHFFFAOYSA-N	0	0	150.185	0.816	10	30		ACEERN
CC(C)N[C@@]1(C#N)CCCN(C)C1	134316047	343939192	/nfs/dbraw/zinc/93/91/92/343939192.db2.gz	BBWYTBGBTWAPST-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCN(C)C1	134320000	343939194	/nfs/dbraw/zinc/93/91/94/343939194.db2.gz	XXMWPNHMKOLWBN-SNVBAGLBSA-N	0	0	177.251	0.197	10	30		ACEERN
CCCN[C@]1(C#N)CCCN(C)C1	134315966	343939210	/nfs/dbraw/zinc/93/92/10/343939210.db2.gz	PNHGZLZZVHGVJC-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CCCn1c(N)c(C#N)cnc1=O	5561394	167117601	/nfs/dbraw/zinc/11/76/01/167117601.db2.gz	RSEJGMNLDSFQJO-UHFFFAOYSA-N	0	0	178.195	0.107	10	30		ACEERN
CCCn1cc(C#N)c(N)n1	39168104	167118026	/nfs/dbraw/zinc/11/80/26/167118026.db2.gz	DJSUTIDXMFGHJF-UHFFFAOYSA-N	0	0	150.185	0.747	10	30		ACEERN
CCCn1cc(N)cc(C#N)c1=O	33464429	167118734	/nfs/dbraw/zinc/11/87/34/167118734.db2.gz	OQXLFTRBYWKSQW-UHFFFAOYSA-N	0	0	177.207	0.712	10	30		ACEERN
CN1CCC[C@](C#N)(NC2CC2)C1	134316113	343939256	/nfs/dbraw/zinc/93/92/56/343939256.db2.gz	WEDBWINFCCOYGW-SNVBAGLBSA-N	0	0	179.267	0.726	10	30		ACEERN
CCCn1nc(C#N)ccc1=O	82447938	167120199	/nfs/dbraw/zinc/12/01/99/167120199.db2.gz	QRHKBNPKLIRLDB-UHFFFAOYSA-N	0	0	163.180	0.525	10	30		ACEERN
CCN(C(=O)CN(C)CC#N)C1CC1	45060229	167123145	/nfs/dbraw/zinc/12/31/45/167123145.db2.gz	JJRQMUDGBUHYIB-UHFFFAOYSA-N	0	0	195.266	0.453	10	30		ACEERN
CCN(C#CC#N)CC	39073619	167123745	/nfs/dbraw/zinc/12/37/45/167123745.db2.gz	WRMVDJZFYHDVDL-UHFFFAOYSA-N	0	0	122.171	0.813	10	30		ACEERN
CCN(C#CC(C)=O)CC	38350078	167124872	/nfs/dbraw/zinc/12/48/72/167124872.db2.gz	HDXMQCCZERXDDZ-UHFFFAOYSA-N	0	0	139.198	0.878	10	30		ACEERN
CCCn1nnc(C#N)c1C	62289459	167125052	/nfs/dbraw/zinc/12/50/52/167125052.db2.gz	SQLDOSZEHZRMQO-UHFFFAOYSA-N	0	0	150.185	0.868	10	30		ACEERN
CCN(C(N)=O)C(C)(C)C#N	17584309	167130698	/nfs/dbraw/zinc/13/06/98/167130698.db2.gz	VHIIWUCMBAOBNI-UHFFFAOYSA-N	0	0	155.201	0.689	10	30		ACEERN
CCN(C)C(=O)CN(C)[C@@H](C)C#N	45143837	167131489	/nfs/dbraw/zinc/13/14/89/167131489.db2.gz	VTKOENYPQGSOAH-QMMMGPOBSA-N	0	0	183.255	0.309	10	30		ACEERN
CCN(C)C(=O)CN(C)[C@H](C)C#N	45143840	167131570	/nfs/dbraw/zinc/13/15/70/167131570.db2.gz	VTKOENYPQGSOAH-MRVPVSSYSA-N	0	0	183.255	0.309	10	30		ACEERN
CCN(C)C(=O)Cn1cc(C#N)cn1	308652808	167135281	/nfs/dbraw/zinc/13/52/81/167135281.db2.gz	LJWHRSSRNRZXQZ-UHFFFAOYSA-N	0	0	192.222	0.233	10	30		ACEERN
CCN(C)C(=O)c1cc(C#N)cn1C	336194776	167136557	/nfs/dbraw/zinc/13/65/57/167136557.db2.gz	KLUQAQJAQDTNOF-UHFFFAOYSA-N	0	0	191.234	0.989	10	30		ACEERN
CCN(C)CC#N	34368834	167140784	/nfs/dbraw/zinc/14/07/84/167140784.db2.gz	PMVPEQSZVOKTAU-UHFFFAOYSA-N	0	0	98.149	0.462	10	30		ACEERN
CCN(C)[C@H](C)C#N	44427504	167144618	/nfs/dbraw/zinc/14/46/18/167144618.db2.gz	HDJSWGVKQDQCGM-ZCFIWIBFSA-N	0	0	112.176	0.850	10	30		ACEERN
CCN(C)C[C@@](C)(C#N)NC	45175844	167145166	/nfs/dbraw/zinc/14/51/66/167145166.db2.gz	QWFJNXUULKZJGP-MRVPVSSYSA-N	0	0	155.245	0.440	10	30		ACEERN
CCN(C)C[C@](C)(N)C#N	45175841	167145273	/nfs/dbraw/zinc/14/52/73/167145273.db2.gz	IFFQPZHTBHVFSD-SSDOTTSWSA-N	0	0	141.218	0.179	10	30		ACEERN
CCN(C)C[C@@](C)(C#N)NC1CC1	45175860	167145417	/nfs/dbraw/zinc/14/54/17/167145417.db2.gz	WKTRGHGKZXBJTE-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN(C)C[C@](C)(C#N)NC	45175846	167145948	/nfs/dbraw/zinc/14/59/48/167145948.db2.gz	QWFJNXUULKZJGP-QMMMGPOBSA-N	0	0	155.245	0.440	10	30		ACEERN
CCN(C)[C@@H](C)C#N	44427502	167146269	/nfs/dbraw/zinc/14/62/69/167146269.db2.gz	HDJSWGVKQDQCGM-LURJTMIESA-N	0	0	112.176	0.850	10	30		ACEERN
CCN(C)C[C@@](C)(N)C#N	45175843	167146295	/nfs/dbraw/zinc/14/62/95/167146295.db2.gz	IFFQPZHTBHVFSD-ZETCQYMHSA-N	0	0	141.218	0.179	10	30		ACEERN
CCN(C)C[C@](C)(C#N)NC1CC1	45175862	167147496	/nfs/dbraw/zinc/14/74/96/167147496.db2.gz	WKTRGHGKZXBJTE-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCN(C/C(N)=N/O)C1CC1	37080049	167148741	/nfs/dbraw/zinc/14/87/41/167148741.db2.gz	JCFKFAGJOCJJLG-UHFFFAOYSA-N	0	0	157.217	0.217	10	30		ACEERN
CCN(C)c1ccc(/C(N)=N/O)cn1	37078860	167148844	/nfs/dbraw/zinc/14/88/44/167148844.db2.gz	NVJOTFVRANMQTQ-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
CCN(C/C(N)=N/O)C(=O)C(C)C	45060195	167148894	/nfs/dbraw/zinc/14/88/94/167148894.db2.gz	ZCWUCBBNENJBLO-UHFFFAOYSA-N	0	0	187.243	0.237	10	30		ACEERN
CCN(C)c1ncccc1/C(N)=N/O	37078861	167149405	/nfs/dbraw/zinc/14/94/05/167149405.db2.gz	PUKREZZJVOFXER-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
CCN(C)c1ncc(N)cc1C#N	37759037	167150266	/nfs/dbraw/zinc/15/02/66/167150266.db2.gz	IPHONFFBOSQBTI-UHFFFAOYSA-N	0	0	176.223	0.992	10	30		ACEERN
CCN(C)c1cc(/C(N)=N/O)ccn1	37078859	167150797	/nfs/dbraw/zinc/15/07/97/167150797.db2.gz	IQTIUGAWQXZVAZ-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
CCN(CC#N)C(=O)[C@@]1(C)CCOC1	334175873	167152202	/nfs/dbraw/zinc/15/22/02/167152202.db2.gz	AAZMCRDIACCIHT-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
CCN(CC#N)[C@H]1CCCCNC1=O	45061365	167152264	/nfs/dbraw/zinc/15/22/64/167152264.db2.gz	NRQIMWXJVZVJSR-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CCN(CC(=O)NC)[C@H](C)CC#N	42515874	167152312	/nfs/dbraw/zinc/15/23/12/167152312.db2.gz	XVOFWSIIFOCHOF-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CC[C@H](C)O1	87917848	167152472	/nfs/dbraw/zinc/15/24/72/167152472.db2.gz	ABFOYXQOSFYHID-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC#N)C1CC1	37023741	167152565	/nfs/dbraw/zinc/15/25/65/167152565.db2.gz	DCIJATGYKACIMO-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
CCN(CC(=O)N(C)C)[C@@H](C)CC#N	42515896	167152600	/nfs/dbraw/zinc/15/26/00/167152600.db2.gz	SFPFIODRXBZBAO-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CC#N)C(=O)c1cnoc1C	45049402	167152790	/nfs/dbraw/zinc/15/27/90/167152790.db2.gz	SYJODAJWYXBZNL-UHFFFAOYSA-N	0	0	193.206	0.969	10	30		ACEERN
CCN(CC#N)CCCC(=O)N(C)C	45061911	167153050	/nfs/dbraw/zinc/15/30/50/167153050.db2.gz	GUSJNYKPDSCJOR-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
CCN(CC#N)C(=O)NC(C)C	45049601	167153090	/nfs/dbraw/zinc/15/30/90/167153090.db2.gz	APMYIZPBPGSIEM-UHFFFAOYSA-N	0	0	169.228	0.950	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CC[N@H+](C)C1	335937734	167153140	/nfs/dbraw/zinc/15/31/40/167153140.db2.gz	HJJAXFLRJRVEBE-SECBINFHSA-N	0	0	195.266	0.310	10	30		ACEERN
CCN(CC#N)CC(=O)N(CC)CC	45061554	167153306	/nfs/dbraw/zinc/15/33/06/167153306.db2.gz	GHGRKIQZWPDYMZ-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
CCN(CC#N)CCCCO	45061798	167153412	/nfs/dbraw/zinc/15/34/12/167153412.db2.gz	MREFRVNHAVGCTJ-UHFFFAOYSA-N	0	0	156.229	0.604	10	30		ACEERN
CCN(CC#N)CCCOC	45061348	167153472	/nfs/dbraw/zinc/15/34/72/167153472.db2.gz	BFWHPBBYWVQPSM-UHFFFAOYSA-N	0	0	156.229	0.868	10	30		ACEERN
CCN(CC#N)[C@@H](C)C(=O)N(C)C	45060617	167153516	/nfs/dbraw/zinc/15/35/16/167153516.db2.gz	HMSVMHHMJGNLLB-QMMMGPOBSA-N	0	0	183.255	0.309	10	30		ACEERN
CCN(CC#N)CCC#N	42450457	167153520	/nfs/dbraw/zinc/15/35/20/167153520.db2.gz	YXIGOZBTLYLLNY-UHFFFAOYSA-N	0	0	137.186	0.746	10	30		ACEERN
CCN(CC#N)CC(=O)N(C)C(C)C	45061413	167153526	/nfs/dbraw/zinc/15/35/26/167153526.db2.gz	OWLRMUQHRMFCNU-UHFFFAOYSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CC#N)C(=O)[C@]1(C)CCOC1	334175877	167153644	/nfs/dbraw/zinc/15/36/44/167153644.db2.gz	AAZMCRDIACCIHT-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
CCN(CC#N)[C@@H](C)C(=O)NC(C)C	45060763	167153753	/nfs/dbraw/zinc/15/37/53/167153753.db2.gz	YMHGCBLWILHCAL-VIFPVBQESA-N	0	0	197.282	0.745	10	30		ACEERN
CCN(CC#N)[C@@H](C)C#N	45061864	167154096	/nfs/dbraw/zinc/15/40/96/167154096.db2.gz	YPDUJTSUDRQDFP-ZETCQYMHSA-N	0	0	137.186	0.744	10	30		ACEERN
CCN(CC#N)[C@H](C)C(=O)OC	45061835	167154147	/nfs/dbraw/zinc/15/41/47/167154147.db2.gz	DWRMAQQPSGPNRD-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CC[C@@H](C)O1	87917850	167154152	/nfs/dbraw/zinc/15/41/52/167154152.db2.gz	ABFOYXQOSFYHID-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC#N)C(=O)C1CC1	45049342	167154275	/nfs/dbraw/zinc/15/42/75/167154275.db2.gz	CFQIDAMADPMITK-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
CCN(CC#N)[C@H](C)C#N	45061866	167154321	/nfs/dbraw/zinc/15/43/21/167154321.db2.gz	YPDUJTSUDRQDFP-SSDOTTSWSA-N	0	0	137.186	0.744	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CC[C@@H](C)O1	87917849	167154393	/nfs/dbraw/zinc/15/43/93/167154393.db2.gz	ABFOYXQOSFYHID-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC#N)C[C@H](C)O	45061641	167154446	/nfs/dbraw/zinc/15/44/46/167154446.db2.gz	FLMNIFQLICLKKB-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
CCN(CC#N)[C@@H]1CCCCNC1=O	45061364	167154451	/nfs/dbraw/zinc/15/44/51/167154451.db2.gz	NRQIMWXJVZVJSR-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
CCN(CC#N)[C@H]1CCC[C@@H]1O	45061653	167154487	/nfs/dbraw/zinc/15/44/87/167154487.db2.gz	NECHKAIWWCMAST-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CCN(CC#N)[C@@H](C)C(=O)NC1CC1	45060788	167154516	/nfs/dbraw/zinc/15/45/16/167154516.db2.gz	YQPXAENQDXJWNB-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
CCN(CC#N)[C@H](C)C(=O)NC1CC1	45060789	167154520	/nfs/dbraw/zinc/15/45/20/167154520.db2.gz	YQPXAENQDXJWNB-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
CCN(CC#N)CCC(=O)N(C)C	45061689	167154595	/nfs/dbraw/zinc/15/45/95/167154595.db2.gz	ARBVGDZTFVZUIB-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
CCN(CC#N)[C@@H](C)C(=O)OC	45061833	167154678	/nfs/dbraw/zinc/15/46/78/167154678.db2.gz	DWRMAQQPSGPNRD-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
CCN(CC#N)CC(=O)N(C)C1CC1	45061758	167154811	/nfs/dbraw/zinc/15/48/11/167154811.db2.gz	AKNGJNFXEQRSJR-UHFFFAOYSA-N	0	0	195.266	0.453	10	30		ACEERN
CCN(CC#N)C(C)=O	34206928	167154853	/nfs/dbraw/zinc/15/48/53/167154853.db2.gz	LPOKIHUSEKZFCK-UHFFFAOYSA-N	0	0	126.159	0.378	10	30		ACEERN
CCN(CC#N)[C@H](C)C(=O)N(C)C	45060619	167154975	/nfs/dbraw/zinc/15/49/75/167154975.db2.gz	HMSVMHHMJGNLLB-MRVPVSSYSA-N	0	0	183.255	0.309	10	30		ACEERN
CCN(CC#N)C(=O)c1cnn(C)c1	45049461	167155074	/nfs/dbraw/zinc/15/50/74/167155074.db2.gz	BCRIBDILWRYFBX-UHFFFAOYSA-N	0	0	192.222	0.406	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CC[C@H](C)O1	87917847	167155239	/nfs/dbraw/zinc/15/52/39/167155239.db2.gz	ABFOYXQOSFYHID-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC(=O)N(C)C)[C@H](C)CC#N	42515898	167155360	/nfs/dbraw/zinc/15/53/60/167155360.db2.gz	SFPFIODRXBZBAO-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CC#N)C[C@@H](C)O	45061639	167155405	/nfs/dbraw/zinc/15/54/05/167155405.db2.gz	FLMNIFQLICLKKB-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
CCN(CC#N)CCCCCO	51021255	167155424	/nfs/dbraw/zinc/15/54/24/167155424.db2.gz	DROWVAXEHHATMV-UHFFFAOYSA-N	0	0	170.256	0.994	10	30		ACEERN
CCN(CC(=O)NC)[C@@H](C)CC#N	42515872	167155445	/nfs/dbraw/zinc/15/54/45/167155445.db2.gz	XVOFWSIIFOCHOF-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCN(CC#N)CC(=O)NC(C)(C)C	44292572	167155469	/nfs/dbraw/zinc/15/54/69/167155469.db2.gz	MRAWDYGXYSKDRZ-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CCN(CC#N)CCn1cccn1	45061750	167155486	/nfs/dbraw/zinc/15/54/86/167155486.db2.gz	AVNBTDNEOOHKFV-UHFFFAOYSA-N	0	0	178.239	0.729	10	30		ACEERN
CCN(CC#N)S(=O)(=O)C(F)F	45049890	167155547	/nfs/dbraw/zinc/15/55/47/167155547.db2.gz	QXFQBFUCKIFWAW-UHFFFAOYSA-N	0	0	198.194	0.384	10	30		ACEERN
CCN(CC#N)[C@@H]1CCC[C@@H]1O	45061651	167155565	/nfs/dbraw/zinc/15/55/65/167155565.db2.gz	NECHKAIWWCMAST-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
CCN(CC#N)[C@H](C)C(=O)NC(C)C	45060766	167155665	/nfs/dbraw/zinc/15/56/65/167155665.db2.gz	YMHGCBLWILHCAL-SECBINFHSA-N	0	0	197.282	0.745	10	30		ACEERN
CCN(CC(=O)OC)[C@H](C)C#N	50066208	167155943	/nfs/dbraw/zinc/15/59/43/167155943.db2.gz	FIPFZZFQFRVMDD-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
CCN(CC(=O)OC)C(=O)[C@@H](C)C#N	44826599	167155963	/nfs/dbraw/zinc/15/59/63/167155963.db2.gz	LRXPGMVRTLDRRS-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
CCN(CC(=O)OC)[C@@H](C)CC#N	50066190	167156328	/nfs/dbraw/zinc/15/63/28/167156328.db2.gz	ALRSGKGCZTVPFQ-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCN(CC(=O)OC)[C@H](C)CC#N	50066191	167157049	/nfs/dbraw/zinc/15/70/49/167157049.db2.gz	ALRSGKGCZTVPFQ-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCN(CC(=O)OC)C(=O)[C@H](C)C#N	44826600	167157267	/nfs/dbraw/zinc/15/72/67/167157267.db2.gz	LRXPGMVRTLDRRS-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
CCN(CC(=O)OC)[C@@H](C)C#N	50066207	167157845	/nfs/dbraw/zinc/15/78/45/167157845.db2.gz	FIPFZZFQFRVMDD-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
CCN(CC)C(=O)[C@@H]1CO1	21377975	167159738	/nfs/dbraw/zinc/15/97/38/167159738.db2.gz	FGZZHEYJWWJQLG-LURJTMIESA-N	0	0	143.186	0.254	10	30		ACEERN
CCN(CC)C(=O)[C@@H](F)C#N	39081155	167160703	/nfs/dbraw/zinc/16/07/03/167160703.db2.gz	OKYJQKQWXQUUFA-LURJTMIESA-N	0	0	158.176	0.716	10	30		ACEERN
CCN(CC)C(=O)ON	39077954	167161313	/nfs/dbraw/zinc/16/13/13/167161313.db2.gz	JSJKDXYWLGVHMK-UHFFFAOYSA-N	0	0	132.163	0.339	10	30		ACEERN
CCN(CC)C(=O)[C@@H](C)N(C)CC#N	45050083	167162032	/nfs/dbraw/zinc/16/20/32/167162032.db2.gz	BVXWVEGNIANHOF-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CC)C(=O)[C@H](F)C#N	39081153	167162795	/nfs/dbraw/zinc/16/27/95/167162795.db2.gz	OKYJQKQWXQUUFA-ZCFIWIBFSA-N	0	0	158.176	0.716	10	30		ACEERN
CCN(CC)C(=O)[C@H](C)N(C)CC#N	45050085	167162827	/nfs/dbraw/zinc/16/28/27/167162827.db2.gz	BVXWVEGNIANHOF-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CC)C(=O)[C@H]1CO1	21377978	167163613	/nfs/dbraw/zinc/16/36/13/167163613.db2.gz	FGZZHEYJWWJQLG-ZCFIWIBFSA-N	0	0	143.186	0.254	10	30		ACEERN
CCN(CC)C[C@@H](C#N)NC	45306758	167166854	/nfs/dbraw/zinc/16/68/54/167166854.db2.gz	FDOZWMSWBKLFEE-MRVPVSSYSA-N	0	0	155.245	0.440	10	30		ACEERN
CCN(CC)C[C@@H](N)C#N	45306756	167167558	/nfs/dbraw/zinc/16/75/58/167167558.db2.gz	DQSBCRARSPVKLP-ZETCQYMHSA-N	0	0	141.218	0.179	10	30		ACEERN
CCN(CC)C[C@@H](C#N)NC1CC1	45306774	167167713	/nfs/dbraw/zinc/16/77/13/167167713.db2.gz	RGDDXINLLQKJAH-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN(CC)C[C@@](C)(N)C#N	45175230	167169936	/nfs/dbraw/zinc/16/99/36/167169936.db2.gz	MNHOQSVAKFTGQK-QMMMGPOBSA-N	0	0	155.245	0.569	10	30		ACEERN
CCN(CC)C[C@@](C)(C#N)NC	45175232	167170568	/nfs/dbraw/zinc/17/05/68/167170568.db2.gz	CBSMZSFNHMVISC-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
CCN(CC)C[C@](C)(C#N)NC	45175234	167170832	/nfs/dbraw/zinc/17/08/32/167170832.db2.gz	CBSMZSFNHMVISC-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
CCN(CC)C[C@](C)(N)C#N	45175228	167170977	/nfs/dbraw/zinc/17/09/77/167170977.db2.gz	MNHOQSVAKFTGQK-MRVPVSSYSA-N	0	0	155.245	0.569	10	30		ACEERN
CCN(CC)S(=O)(=O)CC#N	44292716	167170986	/nfs/dbraw/zinc/17/09/86/167170986.db2.gz	UWFLETGPEWTHRF-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
CCN(CCC#N)CCC(=O)N(C)C	42454559	167175191	/nfs/dbraw/zinc/17/51/91/167175191.db2.gz	DQUZYLJHDMEBEE-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
CCN(CCC#N)CCC(=O)OC	42450867	167175337	/nfs/dbraw/zinc/17/53/37/167175337.db2.gz	HPRJTWJYXKKWFS-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
CCN(CC=O)C[C@H]1CCCO1	43803446	167175358	/nfs/dbraw/zinc/17/53/58/167175358.db2.gz	KOANDYBVHKZJEO-SECBINFHSA-N	0	0	171.240	0.686	10	30		ACEERN
CC[N@H+](CCC#N)C[C@H](C)C(=O)[O-]	42450915	167175749	/nfs/dbraw/zinc/17/57/49/167175749.db2.gz	NPEQTWMHQYOGTD-QMMMGPOBSA-N	0	0	184.239	0.943	10	30		ACEERN
CCN(CCC#N)CCC(N)=O	42454444	167175904	/nfs/dbraw/zinc/17/59/04/167175904.db2.gz	GVDOEUCCJYHADN-UHFFFAOYSA-N	0	0	169.228	0.097	10	30		ACEERN
CCN(CC=O)C[C@@H]1CCCO1	43803443	167176729	/nfs/dbraw/zinc/17/67/29/167176729.db2.gz	KOANDYBVHKZJEO-VIFPVBQESA-N	0	0	171.240	0.686	10	30		ACEERN
CCN(CCC#N)C(N)=S	39124541	167177188	/nfs/dbraw/zinc/17/71/88/167177188.db2.gz	CDIQWPHMVINTJQ-UHFFFAOYSA-N	0	0	157.242	0.466	10	30		ACEERN
CCN(CCC#N)C(N)=O	42451192	167177209	/nfs/dbraw/zinc/17/72/09/167177209.db2.gz	HOEGPQNYZZNYQC-UHFFFAOYSA-N	0	0	141.174	0.301	10	30		ACEERN
CCN(CCC#N)C[C@@H]1CO1	42450437	167177410	/nfs/dbraw/zinc/17/74/10/167177410.db2.gz	BSBZMDWKEFDNBN-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
CC[N@H+](CCC#N)C[C@@H](C)C(=O)[O-]	42450913	167177569	/nfs/dbraw/zinc/17/75/69/167177569.db2.gz	NPEQTWMHQYOGTD-MRVPVSSYSA-N	0	0	184.239	0.943	10	30		ACEERN
CCN(CCC#N)c1ncc(N)cn1	42450689	167180174	/nfs/dbraw/zinc/18/01/74/167180174.db2.gz	FYBWXPMUCWBTOK-UHFFFAOYSA-N	0	0	191.238	0.799	10	30		ACEERN
CCN(CCC#N)[C@H](C)C(=O)NC	42454411	167181140	/nfs/dbraw/zinc/18/11/40/167181140.db2.gz	UVZRUGWKYPPQSJ-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCN(CCC#N)C[C@H]1CO1	42450439	167181256	/nfs/dbraw/zinc/18/12/56/167181256.db2.gz	BSBZMDWKEFDNBN-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CCN(CCC(=O)OC)[C@H](C)C#N	50053578	167181304	/nfs/dbraw/zinc/18/13/04/167181304.db2.gz	ZDSQDJTZCLPOCO-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCN(CCC#N)[C@@H](C)C(=O)NC	42454410	167181463	/nfs/dbraw/zinc/18/14/63/167181463.db2.gz	UVZRUGWKYPPQSJ-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCN(CCO)C(=O)[C@H](C#N)C(C)C	44823854	167183580	/nfs/dbraw/zinc/18/35/80/167183580.db2.gz	MWSAQTIKDUZLTC-SECBINFHSA-N	0	0	198.266	0.623	10	30		ACEERN
CCN(CCO)C(=O)[C@@H](C#N)C(C)C	44823853	167184696	/nfs/dbraw/zinc/18/46/96/167184696.db2.gz	MWSAQTIKDUZLTC-VIFPVBQESA-N	0	0	198.266	0.623	10	30		ACEERN
CCN(CCOC)C[C@](C)(N)C#N	45177361	167187512	/nfs/dbraw/zinc/18/75/12/167187512.db2.gz	AVJIXXKWBULEGN-SECBINFHSA-N	0	0	185.271	0.196	10	30		ACEERN
CCN(C[C@@H](C)C#N)[C@@H](C)C(=O)NC	42449503	167188001	/nfs/dbraw/zinc/18/80/01/167188001.db2.gz	INSGFNLTVDRETH-IUCAKERBSA-N	0	0	197.282	0.602	10	30		ACEERN
CCN(CCO)[C@@H](C)C#N	43522016	167188129	/nfs/dbraw/zinc/18/81/29/167188129.db2.gz	BRMQWJWLNYOKRO-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
CCN(CCOC)C[C@H](C#N)NC	45316817	167188594	/nfs/dbraw/zinc/18/85/94/167188594.db2.gz	ZZQRXRBWBXHKPB-VIFPVBQESA-N	0	0	185.271	0.066	10	30		ACEERN
CCN(C[C@@H](C#N)NC)[C@@H](C)COC	45314164	167188766	/nfs/dbraw/zinc/18/87/66/167188766.db2.gz	JWIFDIMQDIHQHO-VHSXEESVSA-N	0	0	199.298	0.455	10	30		ACEERN
CCN(C[C@@H](C)C#N)C(N)=O	42448204	167189262	/nfs/dbraw/zinc/18/92/62/167189262.db2.gz	DKFCOUDNTWQBRT-LURJTMIESA-N	0	0	155.201	0.547	10	30		ACEERN
CCN(CCOC)C[C@](C)(C#N)NC	45177367	167189465	/nfs/dbraw/zinc/18/94/65/167189465.db2.gz	WQNZRXOUECXMSI-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
CCN(CCOC)C[C@@H](C#N)NC	45316813	167189570	/nfs/dbraw/zinc/18/95/70/167189570.db2.gz	ZZQRXRBWBXHKPB-SECBINFHSA-N	0	0	185.271	0.066	10	30		ACEERN
CCN(CCOC)C[C@@](C)(N)C#N	45177363	167189672	/nfs/dbraw/zinc/18/96/72/167189672.db2.gz	AVJIXXKWBULEGN-VIFPVBQESA-N	0	0	185.271	0.196	10	30		ACEERN
CCN(C[C@@H](C)C#N)C[C@@H]1CO1	42447081	167189865	/nfs/dbraw/zinc/18/98/65/167189865.db2.gz	ZYMPJHKCLLHGSJ-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
CCN(C[C@@H](C)C#N)C(N)=S	42448200	167190152	/nfs/dbraw/zinc/19/01/52/167190152.db2.gz	LSCYLCGRTMQHGE-LURJTMIESA-N	0	0	171.269	0.712	10	30		ACEERN
CCN(CCOC)C[C@@](C)(C#N)NC	45177365	167190305	/nfs/dbraw/zinc/19/03/05/167190305.db2.gz	WQNZRXOUECXMSI-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCN(CCO)[C@H](C)C#N	43522019	167190702	/nfs/dbraw/zinc/19/07/02/167190702.db2.gz	BRMQWJWLNYOKRO-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
CCN(C[C@@](C)(C#N)NC)C1CC1	45176008	167191166	/nfs/dbraw/zinc/19/11/66/167191166.db2.gz	CYIUHIYZAIFYTJ-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)C1CC1	45176006	167191174	/nfs/dbraw/zinc/19/11/74/167191174.db2.gz	XFHWWCSJEIFJJJ-VIFPVBQESA-N	0	0	167.256	0.712	10	30		ACEERN
CCN(C[C@H](N)C#N)CC(F)(F)F	45313546	167191325	/nfs/dbraw/zinc/19/13/25/167191325.db2.gz	DAFVBQPTZDCMCH-ZCFIWIBFSA-N	0	0	195.188	0.721	10	30		ACEERN
CCN(C[C@H](N)C#N)[C@@H](C)COC	45314157	167191661	/nfs/dbraw/zinc/19/16/61/167191661.db2.gz	WDIAVIOCOWGTQF-DTWKUNHWSA-N	0	0	185.271	0.194	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)C(C)C	45175891	167192036	/nfs/dbraw/zinc/19/20/36/167192036.db2.gz	RJUDQVFFXZWCGM-VIFPVBQESA-N	0	0	169.272	0.958	10	30		ACEERN
CCN(C[C@H](C)C#N)C(N)=S	42448202	167192502	/nfs/dbraw/zinc/19/25/02/167192502.db2.gz	LSCYLCGRTMQHGE-ZCFIWIBFSA-N	0	0	171.269	0.712	10	30		ACEERN
CCN(C[C@@H](N)C#N)CC(F)(F)F	45313549	167192901	/nfs/dbraw/zinc/19/29/01/167192901.db2.gz	DAFVBQPTZDCMCH-LURJTMIESA-N	0	0	195.188	0.721	10	30		ACEERN
CCN(C[C@H](C)C#N)[C@@H](C)C(=O)NC	42449505	167192920	/nfs/dbraw/zinc/19/29/20/167192920.db2.gz	INSGFNLTVDRETH-BDAKNGLRSA-N	0	0	197.282	0.602	10	30		ACEERN
CCN(C[C@](C)(N)C#N)C1CC1	45176004	167192945	/nfs/dbraw/zinc/19/29/45/167192945.db2.gz	XFHWWCSJEIFJJJ-SECBINFHSA-N	0	0	167.256	0.712	10	30		ACEERN
CCN(C[C@](C)(N)C#N)[C@@H](C)COC	45176910	167193099	/nfs/dbraw/zinc/19/30/99/167193099.db2.gz	JQXOWGHHIBTGIJ-VHSXEESVSA-N	0	0	199.298	0.584	10	30		ACEERN
CCN(C[C@@H](N)C#N)[C@@H](C)COC	45314160	167193199	/nfs/dbraw/zinc/19/31/99/167193199.db2.gz	WDIAVIOCOWGTQF-IUCAKERBSA-N	0	0	185.271	0.194	10	30		ACEERN
CCN(C[C@H](C)C#N)C(N)=O	42448206	167193303	/nfs/dbraw/zinc/19/33/03/167193303.db2.gz	DKFCOUDNTWQBRT-ZCFIWIBFSA-N	0	0	155.201	0.547	10	30		ACEERN
CCN(C[C@](C)(N)C#N)C(C)C	45175889	167193910	/nfs/dbraw/zinc/19/39/10/167193910.db2.gz	RJUDQVFFXZWCGM-SECBINFHSA-N	0	0	169.272	0.958	10	30		ACEERN
CCN(C[C@H](C#N)NC)[C@@H](C)COC	45314169	167194393	/nfs/dbraw/zinc/19/43/93/167194393.db2.gz	JWIFDIMQDIHQHO-UWVGGRQHSA-N	0	0	199.298	0.455	10	30		ACEERN
CCN(C[C@H](N)C#N)C[C@@H]1CCCO1	45315053	167194516	/nfs/dbraw/zinc/19/45/16/167194516.db2.gz	JFGXMZQWTCMUGD-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
CCN(C[C@@](C)(N)C#N)[C@@H](C)COC	45176912	167194622	/nfs/dbraw/zinc/19/46/22/167194622.db2.gz	JQXOWGHHIBTGIJ-UWVGGRQHSA-N	0	0	199.298	0.584	10	30		ACEERN
CCN(C[C@](C)(C#N)NC)C1CC1	45176010	167194677	/nfs/dbraw/zinc/19/46/77/167194677.db2.gz	CYIUHIYZAIFYTJ-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCNC=CC(C)=O	100216473	167195237	/nfs/dbraw/zinc/19/52/37/167195237.db2.gz	SHEHJLABVDANKX-PLNGDYQASA-N	0	0	113.160	0.699	10	30		ACEERN
CCNC(=NN)c1ccco1	42035675	167195267	/nfs/dbraw/zinc/19/52/67/167195267.db2.gz	UXUMIRVGTHVAHW-UHFFFAOYSA-N	0	0	153.185	0.509	10	30		ACEERN
CCNC(=NN)c1ccc(C)o1	42035716	167195393	/nfs/dbraw/zinc/19/53/93/167195393.db2.gz	FCYONJALKNDVNX-UHFFFAOYSA-N	0	0	167.212	0.818	10	30		ACEERN
CCNC(=NN)c1ccoc1C	42035482	167195584	/nfs/dbraw/zinc/19/55/84/167195584.db2.gz	MSODAALFQHXDEO-UHFFFAOYSA-N	0	0	167.212	0.818	10	30		ACEERN
CCNC(=NN)c1ncccc1C	51813777	167195741	/nfs/dbraw/zinc/19/57/41/167195741.db2.gz	DCHNHAUSHQCELA-UHFFFAOYSA-N	0	0	178.239	0.620	10	30		ACEERN
CCNC(=NN)c1ccccn1	42035539	167195826	/nfs/dbraw/zinc/19/58/26/167195826.db2.gz	MZIKXBKCSRRBEU-UHFFFAOYSA-N	0	0	164.212	0.311	10	30		ACEERN
CCNC(=NN)c1cccs1	42035458	167195894	/nfs/dbraw/zinc/19/58/94/167195894.db2.gz	IZHUEOWQNBOYAX-UHFFFAOYSA-N	0	0	169.253	0.978	10	30		ACEERN
CCNC(=NN)c1scnc1C	42035541	167195916	/nfs/dbraw/zinc/19/59/16/167195916.db2.gz	LHILSMIJZIKBFF-UHFFFAOYSA-N	0	0	184.268	0.681	10	30		ACEERN
CCNC(=NN)c1ccsc1	42035684	167196087	/nfs/dbraw/zinc/19/60/87/167196087.db2.gz	IQKXOYOHUZDRTN-UHFFFAOYSA-N	0	0	169.253	0.978	10	30		ACEERN
CCNC(=NN)c1occc1C	42035522	167196098	/nfs/dbraw/zinc/19/60/98/167196098.db2.gz	NECWKMZVTYVSPA-UHFFFAOYSA-N	0	0	167.212	0.818	10	30		ACEERN
CCNC(=NN)c1cccc(C)n1	42035531	167196395	/nfs/dbraw/zinc/19/63/95/167196395.db2.gz	LIVDVAMMMTTWMN-UHFFFAOYSA-N	0	0	178.239	0.620	10	30		ACEERN
CCNC(=NN)c1cc(C)no1	44588005	167196592	/nfs/dbraw/zinc/19/65/92/167196592.db2.gz	AQHFHLXLCKRWLE-UHFFFAOYSA-N	0	0	168.200	0.213	10	30		ACEERN
CCNC(=NN)c1cnc(C)cn1	50891841	167196625	/nfs/dbraw/zinc/19/66/25/167196625.db2.gz	NVOULRMUMSGIGA-UHFFFAOYSA-N	0	0	179.227	0.015	10	30		ACEERN
CCNC=CC(C)=O	31923370	167196832	/nfs/dbraw/zinc/19/68/32/167196832.db2.gz	SHEHJLABVDANKX-SNAWJCMRSA-N	0	0	113.160	0.699	10	30		ACEERN
CCNC(=NN)c1cccnc1	42035529	167196836	/nfs/dbraw/zinc/19/68/36/167196836.db2.gz	SJBQLMSWRXGJQI-UHFFFAOYSA-N	0	0	164.212	0.311	10	30		ACEERN
CCNC(=NN)c1c(C)nn(C)c1C	42035421	167196864	/nfs/dbraw/zinc/19/68/64/167196864.db2.gz	JKIDFXFSGPOLCJ-UHFFFAOYSA-N	0	0	195.270	0.267	10	30		ACEERN
CCNC(=NN)c1ccoc1	42035657	167196914	/nfs/dbraw/zinc/19/69/14/167196914.db2.gz	AWSJCGYHGMEMQE-UHFFFAOYSA-N	0	0	153.185	0.509	10	30		ACEERN
CCN1CC(=O)[C@H](C#N)C1	95091281	167197142	/nfs/dbraw/zinc/19/71/42/167197142.db2.gz	LALJRXBKRLZLDU-ZCFIWIBFSA-N	0	0	138.170	0.031	10	30		ACEERN
CCN1CC/C(=C\N(C)C)C(=O)C1	220378112	167197427	/nfs/dbraw/zinc/19/74/27/167197427.db2.gz	MCUUXYFXXOLWBV-VQHVLOKHSA-N	0	0	182.267	0.727	10	30		ACEERN
CCN1CC(=O)[C@@H](C#N)C1	95091280	167198408	/nfs/dbraw/zinc/19/84/08/167198408.db2.gz	LALJRXBKRLZLDU-LURJTMIESA-N	0	0	138.170	0.031	10	30		ACEERN
CCN1C=CC(=O)[C@H]1C	100248461	167198828	/nfs/dbraw/zinc/19/88/28/167198828.db2.gz	UUXJSYDOFVVMRM-ZCFIWIBFSA-N	0	0	125.171	0.793	10	30		ACEERN
CCN1C(=O)OC[C@@H]1C=O	196152118	167199158	/nfs/dbraw/zinc/19/91/58/167199158.db2.gz	JRARLRFRBSRKHL-YFKPBYRVSA-N	0	0	143.142	0.026	10	30		ACEERN
CCN1C=C(C(C)=O)C(=O)CC1	61942778	167199541	/nfs/dbraw/zinc/19/95/41/167199541.db2.gz	CZMHZQRGRWQXCL-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
CCN1C=CC(=O)[C@@H]1C	39095427	167199773	/nfs/dbraw/zinc/19/97/73/167199773.db2.gz	UUXJSYDOFVVMRM-LURJTMIESA-N	0	0	125.171	0.793	10	30		ACEERN
CCN1C(=O)OC[C@H]1C=O	39061293	167199978	/nfs/dbraw/zinc/19/99/78/167199978.db2.gz	JRARLRFRBSRKHL-RXMQYKEDSA-N	0	0	143.142	0.026	10	30		ACEERN
CCN1CC(S)CN1CC	39134017	167199987	/nfs/dbraw/zinc/19/99/87/167199987.db2.gz	QIILSDIKQKOHEU-UHFFFAOYSA-N	0	0	160.286	0.857	10	30		ACEERN
CCCc1cnc(N)c(C#N)n1	45823775	167106172	/nfs/dbraw/zinc/10/61/72/167106172.db2.gz	YTNJCNPVWCTLQK-UHFFFAOYSA-N	0	0	162.196	0.883	10	30		ACEERN
CCN1CCN(CC)[C@H](C=O)C1	95924147	167211139	/nfs/dbraw/zinc/21/11/39/167211139.db2.gz	CXEFEFLODGMEBZ-VIFPVBQESA-N	0	0	170.256	0.211	10	30		ACEERN
CCN1CCN(CC#N)C1	19328713	167213726	/nfs/dbraw/zinc/21/37/26/167213726.db2.gz	ZZDFWRQRXSMDPZ-UHFFFAOYSA-N	0	0	139.202	0.105	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H]1CCO[C@@H]1C	134557952	343945382	/nfs/dbraw/zinc/94/53/82/343945382.db2.gz	URJHYVBCDZWZKW-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NC(=O)CC#N	134557632	343945388	/nfs/dbraw/zinc/94/53/88/343945388.db2.gz	NVGJICDYHFEYJA-BQBZGAKWSA-N	0	0	168.196	0.194	10	30		ACEERN
C[C@H]1OCC[C@H]1NC(=O)C1(C#N)CC1	134557661	343945394	/nfs/dbraw/zinc/94/53/94/343945394.db2.gz	PYZVIYKCFDFAEP-HTQZYQBOSA-N	0	0	194.234	0.584	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H]1CCO[C@@H]1C	134557991	343945401	/nfs/dbraw/zinc/94/54/01/343945401.db2.gz	URJHYVBCDZWZKW-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
CS/C(=N\C#N)N[C@@H]1CCO[C@H]1C	134558987	343945415	/nfs/dbraw/zinc/94/54/15/343945415.db2.gz	FWSKIWGDZNCVPZ-NKWVEPMBSA-N	0	0	199.279	0.953	10	30		ACEERN
CS/C(=N\C#N)N[C@@H]1CCO[C@@H]1C	134558964	343945421	/nfs/dbraw/zinc/94/54/21/343945421.db2.gz	FWSKIWGDZNCVPZ-RNFRBKRXSA-N	0	0	199.279	0.953	10	30		ACEERN
C[C@@H]1OCC[C@H]1NC(=O)CC#N	134557592	343945423	/nfs/dbraw/zinc/94/54/23/343945423.db2.gz	NVGJICDYHFEYJA-NKWVEPMBSA-N	0	0	168.196	0.194	10	30		ACEERN
CS/C(=N\C#N)N[C@H]1CCO[C@@H]1C	134559006	343945427	/nfs/dbraw/zinc/94/54/27/343945427.db2.gz	FWSKIWGDZNCVPZ-RQJHMYQMSA-N	0	0	199.279	0.953	10	30		ACEERN
C[C@@H]1OCC[C@H]1NC(=O)C1(C#N)CC1	134557684	343945428	/nfs/dbraw/zinc/94/54/28/343945428.db2.gz	PYZVIYKCFDFAEP-JGVFFNPUSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H]1OCC[C@@H]1NC(=O)CC#N	134557612	343945431	/nfs/dbraw/zinc/94/54/31/343945431.db2.gz	NVGJICDYHFEYJA-RQJHMYQMSA-N	0	0	168.196	0.194	10	30		ACEERN
CS/C(=N\C#N)N[C@H]1CCO[C@H]1C	134559024	343945439	/nfs/dbraw/zinc/94/54/39/343945439.db2.gz	FWSKIWGDZNCVPZ-BQBZGAKWSA-N	0	0	199.279	0.953	10	30		ACEERN
CCN=C=CC(=O)N(C)C	39078725	167230651	/nfs/dbraw/zinc/23/06/51/167230651.db2.gz	OYULNXGGAOGOCI-UHFFFAOYSA-N	0	0	140.186	0.320	10	30		ACEERN
CCN=C=CC(C)=O	39067104	167231287	/nfs/dbraw/zinc/23/12/87/167231287.db2.gz	FPQZINGYIALMQP-UHFFFAOYSA-N	0	0	111.144	0.821	10	30		ACEERN
CCNC(=O)/C=C/[C@@H]1O[C@H]1C	205500812	167232438	/nfs/dbraw/zinc/23/24/38/167232438.db2.gz	ZKDWTBQDKHYGKX-UGLWGPHMSA-N	0	0	155.197	0.466	10	30		ACEERN
CCNC(=O)C(C)(C)C#N	44351093	167233289	/nfs/dbraw/zinc/23/32/89/167233289.db2.gz	CMBBJWBYIJOCJK-UHFFFAOYSA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)CN(CCC#N)C(C)C	42530741	167233346	/nfs/dbraw/zinc/23/33/46/167233346.db2.gz	WKFULPDHBFFCFU-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
CCNC(=O)CN1CCC(=NO)CC1	19422940	167233363	/nfs/dbraw/zinc/23/33/63/167233363.db2.gz	DVZSGNJVBXEXOE-UHFFFAOYSA-N	0	0	199.254	0.049	10	30		ACEERN
CCNC(=O)/C=C/[C@@H]1O[C@@H]1C	238281209	167233415	/nfs/dbraw/zinc/23/34/15/167233415.db2.gz	ZKDWTBQDKHYGKX-ZVCMNORXSA-N	0	0	155.197	0.466	10	30		ACEERN
CCNC(=O)CN(CCC#N)C1CC1	42549252	167233579	/nfs/dbraw/zinc/23/35/79/167233579.db2.gz	NNEMEEBSGGKGKM-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CCNC(=O)CC/C(C)=N\O	100198286	167233727	/nfs/dbraw/zinc/23/37/27/167233727.db2.gz	CZJMSGKYOURGGI-TWGQIWQCSA-N	0	0	158.201	0.753	10	30	in-vitro	ACEERN
CCNC(=O)CCC#N	49804395	167233892	/nfs/dbraw/zinc/23/38/92/167233892.db2.gz	PUIYWBCRNCCGGB-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
CCNC(=O)CN(CC)[C@H](C)CC#N	42369186	167233936	/nfs/dbraw/zinc/23/39/36/167233936.db2.gz	CPOIMIDSJWOENF-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCNC(=O)C1(/C(N)=N/O)CCCC1	44783460	167233984	/nfs/dbraw/zinc/23/39/84/167233984.db2.gz	ITMYSBDGPOZOQQ-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
CCNC(=O)/C=C\[C@@H]1O[C@@H]1C	256015795	167234076	/nfs/dbraw/zinc/23/40/76/167234076.db2.gz	ZKDWTBQDKHYGKX-OMGMQQTBSA-N	0	0	155.197	0.466	10	30		ACEERN
CCNC(=O)/N=C1\SCCN1C	27880897	167235038	/nfs/dbraw/zinc/23/50/38/167235038.db2.gz	MIDJYCDZEYLUAF-CLFYSBASSA-N	0	0	187.268	0.751	10	30		ACEERN
CCNC(=O)C1(C#N)CCOCC1	44764563	167235063	/nfs/dbraw/zinc/23/50/63/167235063.db2.gz	HPEOJARJHLMWBY-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
CCNC(=O)CN(CC)[C@@H](C)CC#N	42369184	167235152	/nfs/dbraw/zinc/23/51/52/167235152.db2.gz	CPOIMIDSJWOENF-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCNC(=O)C[C@H](C)C#N	49804450	167236080	/nfs/dbraw/zinc/23/60/80/167236080.db2.gz	WOOWRDKPPRGOOB-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)CN[C@H]1CCC[C@@H]1C#N	54825294	167236801	/nfs/dbraw/zinc/23/68/01/167236801.db2.gz	ZMVHZRWCNVDGRT-BDAKNGLRSA-N	0	0	195.266	0.404	10	30		ACEERN
CCNC(=O)CN[C@@H]1CCC[C@H]1C#N	54825295	167236905	/nfs/dbraw/zinc/23/69/05/167236905.db2.gz	ZMVHZRWCNVDGRT-DTWKUNHWSA-N	0	0	195.266	0.404	10	30		ACEERN
CCNC(=O)CN[C@@H]1CCC[C@@H]1C#N	54825293	167237189	/nfs/dbraw/zinc/23/71/89/167237189.db2.gz	ZMVHZRWCNVDGRT-RKDXNWHRSA-N	0	0	195.266	0.404	10	30		ACEERN
CCNC(=O)CN[C@@H](C#N)CC	43540123	167238439	/nfs/dbraw/zinc/23/84/39/167238439.db2.gz	LMMHRWQBVLIZKW-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
CCNC(=O)CS	39276645	167238608	/nfs/dbraw/zinc/23/86/08/167238608.db2.gz	SBGGZIBNXNOCEV-UHFFFAOYSA-N	0	0	119.189	0.052	10	30		ACEERN
CCNC(=O)CN[C@H]1CCC[C@H]1C#N	54825296	167239141	/nfs/dbraw/zinc/23/91/41/167239141.db2.gz	ZMVHZRWCNVDGRT-IUCAKERBSA-N	0	0	195.266	0.404	10	30		ACEERN
CCNC(=O)CN[C@H](C#N)CC	43540122	167239160	/nfs/dbraw/zinc/23/91/60/167239160.db2.gz	LMMHRWQBVLIZKW-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
CCNC(=O)C[C@@H](C)C#N	49804449	167239250	/nfs/dbraw/zinc/23/92/50/167239250.db2.gz	WOOWRDKPPRGOOB-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)N1CCC(=NO)CC1	36949294	167240065	/nfs/dbraw/zinc/24/00/65/167240065.db2.gz	BGQIRENMSOSILT-UHFFFAOYSA-N	0	0	185.227	0.642	10	30		ACEERN
CCNC(=O)N(C)[C@H](C)C#N	45143019	167240078	/nfs/dbraw/zinc/24/00/78/167240078.db2.gz	VFTZQZUGZGJYKZ-ZCFIWIBFSA-N	0	0	155.201	0.560	10	30		ACEERN
CCNC(=O)N(CC)CC#N	45049566	167240265	/nfs/dbraw/zinc/24/02/65/167240265.db2.gz	MBYTZTJOAZEFMY-UHFFFAOYSA-N	0	0	155.201	0.561	10	30		ACEERN
CCNC(=O)N(C)CC#N	45049526	167241351	/nfs/dbraw/zinc/24/13/51/167241351.db2.gz	AMACEMNAMOGCTQ-UHFFFAOYSA-N	0	0	141.174	0.171	10	30		ACEERN
CCNC(=O)N(C)CCC#N	34978098	167241487	/nfs/dbraw/zinc/24/14/87/167241487.db2.gz	IERDBHBSSVETLA-UHFFFAOYSA-N	0	0	155.201	0.561	10	30		ACEERN
CCNC(=O)N(C)[C@@H](C)C#N	45143016	167242075	/nfs/dbraw/zinc/24/20/75/167242075.db2.gz	VFTZQZUGZGJYKZ-LURJTMIESA-N	0	0	155.201	0.560	10	30		ACEERN
CCNC(=O)N[C@@H](C)C#N	40220968	167242844	/nfs/dbraw/zinc/24/28/44/167242844.db2.gz	XASWEKKIOKOBMW-YFKPBYRVSA-N	0	0	141.174	0.218	10	30		ACEERN
CCNC(=O)NCCC#N	48331361	167243688	/nfs/dbraw/zinc/24/36/88/167243688.db2.gz	GCTAXGBVTHGEPQ-UHFFFAOYSA-N	0	0	141.174	0.219	10	30		ACEERN
CCNC(=O)NC(C)(C)C#N	17675438	167244733	/nfs/dbraw/zinc/24/47/33/167244733.db2.gz	CHJWEKUXWBWOEU-UHFFFAOYSA-N	0	0	155.201	0.608	10	30		ACEERN
CCNC(=O)[C@@H](C#N)C(C)C	44808856	167245958	/nfs/dbraw/zinc/24/59/58/167245958.db2.gz	ADGBDBVMCVQRON-ZETCQYMHSA-N	0	0	154.213	0.918	10	30		ACEERN
CCNC(=O)[C@@H](C)N(C)[C@@H](C)C#N	45143738	167246038	/nfs/dbraw/zinc/24/60/38/167246038.db2.gz	FEQRXGIOGZOPRR-JGVFFNPUSA-N	0	0	183.255	0.355	10	30		ACEERN
CCNC(=O)[C@@H](C)N(CC)CCC#N	42454406	167246080	/nfs/dbraw/zinc/24/60/80/167246080.db2.gz	NYNCYZICZWUCTI-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@@H](C)C#N	43515443	167246120	/nfs/dbraw/zinc/24/61/20/167246120.db2.gz	LIDHUGQGSTUCEA-NKWVEPMBSA-N	0	0	169.228	0.013	10	30		ACEERN
CCNC(=O)N[C@H](C)C#N	40220970	167246574	/nfs/dbraw/zinc/24/65/74/167246574.db2.gz	XASWEKKIOKOBMW-RXMQYKEDSA-N	0	0	141.174	0.218	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@H](C)C#N	43515445	167246897	/nfs/dbraw/zinc/24/68/97/167246897.db2.gz	LIDHUGQGSTUCEA-RNFRBKRXSA-N	0	0	169.228	0.013	10	30		ACEERN
CCNC(=O)[C@@H](C)NCCC#N	42213590	167247371	/nfs/dbraw/zinc/24/73/71/167247371.db2.gz	DJESUDWTDVUTSH-SSDOTTSWSA-N	0	0	169.228	0.014	10	30		ACEERN
CCNC(=O)[C@@H](C)C#N	44808860	167247820	/nfs/dbraw/zinc/24/78/20/167247820.db2.gz	FSVNGRBSXLNAPH-YFKPBYRVSA-N	0	0	126.159	0.282	10	30		ACEERN
CCNC(=O)[C@@H](C)N(CC)CC#N	45060779	167247828	/nfs/dbraw/zinc/24/78/28/167247828.db2.gz	TUOHQKVCBYYFDO-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCNC(=O)[C@@H](C)CC#N	49804445	167247994	/nfs/dbraw/zinc/24/79/94/167247994.db2.gz	ZJQYHGXIEIUBHU-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)[C@@H](C#N)CC	44808853	167248078	/nfs/dbraw/zinc/24/80/78/167248078.db2.gz	BAAVYLPDQLWJPW-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)[C@@H](C)N(C)CCC#N	20360921	167248154	/nfs/dbraw/zinc/24/81/54/167248154.db2.gz	DNICOKCUAASRMT-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@@H](C#N)CC	43541112	167248189	/nfs/dbraw/zinc/24/81/89/167248189.db2.gz	OWRZQATUTVGENM-HTQZYQBOSA-N	0	0	183.255	0.403	10	30		ACEERN
CCNC(=O)[C@@H](C)N[C@H](C#N)CC	43541111	167248224	/nfs/dbraw/zinc/24/82/24/167248224.db2.gz	OWRZQATUTVGENM-SFYZADRCSA-N	0	0	183.255	0.403	10	30		ACEERN
CCNC(=O)[C@H](C)NCCC#N	42213593	167248682	/nfs/dbraw/zinc/24/86/82/167248682.db2.gz	DJESUDWTDVUTSH-ZETCQYMHSA-N	0	0	169.228	0.014	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@@H](C#N)CC	43541110	167248777	/nfs/dbraw/zinc/24/87/77/167248777.db2.gz	OWRZQATUTVGENM-JGVFFNPUSA-N	0	0	183.255	0.403	10	30		ACEERN
CCNC(=O)[C@H](C)N(CC)CC#N	45060781	167248793	/nfs/dbraw/zinc/24/87/93/167248793.db2.gz	TUOHQKVCBYYFDO-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCNC(=O)[C@H](C)CC#N	49804446	167248887	/nfs/dbraw/zinc/24/88/87/167248887.db2.gz	ZJQYHGXIEIUBHU-ZCFIWIBFSA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)[C@H](C#N)CC	44808852	167249095	/nfs/dbraw/zinc/24/90/95/167249095.db2.gz	BAAVYLPDQLWJPW-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
CCNC(=O)[C@H](C#N)C(C)C	44808857	167249139	/nfs/dbraw/zinc/24/91/39/167249139.db2.gz	ADGBDBVMCVQRON-SSDOTTSWSA-N	0	0	154.213	0.918	10	30		ACEERN
CCNC(=O)[C@H](C)N(C)CCC#N	20360922	167249291	/nfs/dbraw/zinc/24/92/91/167249291.db2.gz	DNICOKCUAASRMT-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@H](C)C#N	43515446	167249381	/nfs/dbraw/zinc/24/93/81/167249381.db2.gz	LIDHUGQGSTUCEA-RQJHMYQMSA-N	0	0	169.228	0.013	10	30		ACEERN
CCNC(=O)[C@H](C)N(C)[C@@H](C)C#N	45143740	167249393	/nfs/dbraw/zinc/24/93/93/167249393.db2.gz	FEQRXGIOGZOPRR-YUMQZZPRSA-N	0	0	183.255	0.355	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@@H](C)C#N	43515444	167249523	/nfs/dbraw/zinc/24/95/23/167249523.db2.gz	LIDHUGQGSTUCEA-BQBZGAKWSA-N	0	0	169.228	0.013	10	30		ACEERN
CCNC(=O)[C@H](C)C#N	44808861	167250058	/nfs/dbraw/zinc/25/00/58/167250058.db2.gz	FSVNGRBSXLNAPH-RXMQYKEDSA-N	0	0	126.159	0.282	10	30		ACEERN
CCNC(=O)[C@H](C)N[C@H](C#N)CC	43541109	167250416	/nfs/dbraw/zinc/25/04/16/167250416.db2.gz	OWRZQATUTVGENM-YUMQZZPRSA-N	0	0	183.255	0.403	10	30		ACEERN
CCNC(=O)c1ccc(C#N)o1	306891105	167251272	/nfs/dbraw/zinc/25/12/72/167251272.db2.gz	ZUOISGHZXXMCHP-UHFFFAOYSA-N	0	0	164.164	0.901	10	30		ACEERN
CCNC(=O)c1ccc(C#N)n1C	336237913	167253438	/nfs/dbraw/zinc/25/34/38/167253438.db2.gz	YCLIRNFIKNZSIW-UHFFFAOYSA-N	0	0	177.207	0.646	10	30		ACEERN
CCNC1(C#N)CCN(C(C)=O)CC1	20178288	167254406	/nfs/dbraw/zinc/25/44/06/167254406.db2.gz	JDJVPLSSPLXHEW-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
CCNC(=O)c1ccnc(C#N)c1	169998710	167254983	/nfs/dbraw/zinc/25/49/83/167254983.db2.gz	MANNYAWYSGBOAT-UHFFFAOYSA-N	0	0	175.191	0.703	10	30		ACEERN
CCNC1(C#N)CCOCC1	36305015	167256491	/nfs/dbraw/zinc/25/64/91/167256491.db2.gz	LODQCNVDAUFZIT-UHFFFAOYSA-N	0	0	154.213	0.669	10	30		ACEERN
CCNC(=S)N/N=C/c1ccc[nH]1	5734127	167256996	/nfs/dbraw/zinc/25/69/96/167256996.db2.gz	NPHZHJZPCVFARB-IZZDOVSWSA-N	0	0	196.279	0.833	10	30		ACEERN
CCNC1=CC(=O)C(NCC)=CC1=O	105336452	167258390	/nfs/dbraw/zinc/25/83/90/167258390.db2.gz	NEIWVIAXZGCRGM-UHFFFAOYSA-N	0	0	194.234	0.125	10	30		ACEERN
CCN[C@@H](C#N)CSc1nc[nH]n1	45363397	167279463	/nfs/dbraw/zinc/27/94/63/167279463.db2.gz	PIJBQZIBUBVERG-LURJTMIESA-N	0	0	197.267	0.398	10	30		ACEERN
CCN[C@@H](C#N)CN1CCCOCC1	61933141	167279713	/nfs/dbraw/zinc/27/97/13/167279713.db2.gz	LNWMWPRSRWESDC-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
CCN[C@@H](C#N)[C@H]1CCOC1	34939481	167279740	/nfs/dbraw/zinc/27/97/40/167279740.db2.gz	URDINQHDDAXMFI-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@@H](C#N)COCC	45326724	167279786	/nfs/dbraw/zinc/27/97/86/167279786.db2.gz	ZBSRFMXFPACNDF-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCN[C@@H](C#N)CSCCOC	45332926	167279838	/nfs/dbraw/zinc/27/98/38/167279838.db2.gz	OWGCOZZPJDRGAK-QMMMGPOBSA-N	0	0	188.296	0.868	10	30		ACEERN
CCN[C@@H](C#N)COC1CCOCC1	45332077	167279874	/nfs/dbraw/zinc/27/98/74/167279874.db2.gz	QDLIXNIQSWOSNJ-VIFPVBQESA-N	0	0	198.266	0.684	10	30		ACEERN
CCN[C@@H](C#N)Cn1ccnc1C	45321599	167280116	/nfs/dbraw/zinc/28/01/16/167280116.db2.gz	LCKZFSLWUFKZNY-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CCN[C@@H](C#N)COC(C)C	45325914	167280150	/nfs/dbraw/zinc/28/01/50/167280150.db2.gz	IZJDJVDDDWPCRZ-QMMMGPOBSA-N	0	0	156.229	0.913	10	30		ACEERN
CCN[C@@H](C#N)c1cnn(C)c1	26515635	167280261	/nfs/dbraw/zinc/28/02/61/167280261.db2.gz	PMKHYOZKZLEATP-QMMMGPOBSA-N	0	0	164.212	0.594	10	30		ACEERN
CCN[C@@H](C#N)[C@@H]1CCOC1	34939479	167280311	/nfs/dbraw/zinc/28/03/11/167280311.db2.gz	URDINQHDDAXMFI-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@@H](C#N)CN(C)CCOC	45318926	167280346	/nfs/dbraw/zinc/28/03/46/167280346.db2.gz	STYYBHJPVJUVCF-VIFPVBQESA-N	0	0	185.271	0.066	10	30		ACEERN
CCN[C@@H](C#N)CN1CCCCC1	45307441	167280735	/nfs/dbraw/zinc/28/07/35/167280735.db2.gz	BJGPDZKVPFDYKP-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CCN[C@@H](C#N)CN1CCC[C@@H]1C	45282796	167281057	/nfs/dbraw/zinc/28/10/57/167281057.db2.gz	GYUFGGOKNMHAOK-UWVGGRQHSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@@H](C#N)C1CC1	41047331	167281160	/nfs/dbraw/zinc/28/11/60/167281160.db2.gz	MNEUSOLVHGLUFL-ZETCQYMHSA-N	0	0	124.187	0.898	10	30		ACEERN
CCN[C@@H](C#N)COCCOC	45326160	167281190	/nfs/dbraw/zinc/28/11/90/167281190.db2.gz	YRFGHMILPCSLCQ-QMMMGPOBSA-N	0	0	172.228	0.151	10	30		ACEERN
CCN[C@@H](C#N)COC[C@@H]1CCOC1	45332192	167281204	/nfs/dbraw/zinc/28/12/04/167281204.db2.gz	KCQISMWIHLPWEN-ZJUUUORDSA-N	0	0	198.266	0.541	10	30		ACEERN
CCN[C@@H](C#N)CN(C)C(C)C	45307374	167281241	/nfs/dbraw/zinc/28/12/41/167281241.db2.gz	PMYNXDNCKTWFKB-VIFPVBQESA-N	0	0	169.272	0.828	10	30		ACEERN
CCN[C@@H](C#N)CN(C)[C@@H](C)COC	45314549	167281596	/nfs/dbraw/zinc/28/15/96/167281596.db2.gz	GVIAZVITQVICOV-UWVGGRQHSA-N	0	0	199.298	0.455	10	30		ACEERN
CCN[C@@H](C#N)COC	45326653	167281620	/nfs/dbraw/zinc/28/16/20/167281620.db2.gz	YMOKCCYUEGNGHG-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
CCN[C@@H](C#N)CN(C)CC1CC1	45312735	167281856	/nfs/dbraw/zinc/28/18/56/167281856.db2.gz	ACYSQUUHOSYWEY-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CCN[C@@H](C#N)CN(C)C	45308228	167282006	/nfs/dbraw/zinc/28/20/06/167282006.db2.gz	ZBRYBCUVAYTTBM-ZETCQYMHSA-N	0	0	141.218	0.050	10	30		ACEERN
CCN[C@@H](C#N)CN(CC)CCOC	45316825	167282091	/nfs/dbraw/zinc/28/20/91/167282091.db2.gz	RWYSSAXCITVBQK-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
CCN[C@@H](C#N)COCC1CC1	45326362	167282124	/nfs/dbraw/zinc/28/21/24/167282124.db2.gz	CNUCDDAIZVHYEH-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@H](C#N)CN1CCCC1	45306625	167282128	/nfs/dbraw/zinc/28/21/28/167282128.db2.gz	GLPHRQQHOHOIIW-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
CCN[C@@H](C#N)Cn1ccnc1	45321468	167282506	/nfs/dbraw/zinc/28/25/06/167282506.db2.gz	JOFZAANAGUNXAW-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
CCN[C@@H](C#N)C1CCOCC1	52178694	167282532	/nfs/dbraw/zinc/28/25/32/167282532.db2.gz	HRHJUXZJWGPRPL-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@H](C#N)COC[C@H]1CCOC1	45332196	167282571	/nfs/dbraw/zinc/28/25/71/167282571.db2.gz	KCQISMWIHLPWEN-UWVGGRQHSA-N	0	0	198.266	0.541	10	30		ACEERN
CCN[C@@]1(C#N)CCN(C)C1	61990845	167292753	/nfs/dbraw/zinc/29/27/53/167292753.db2.gz	ZYXGRXHLMCMPRO-MRVPVSSYSA-N	0	0	153.229	0.194	10	30		ACEERN
CCN[C@H](C#N)COC[C@H]1CCOC1	45332194	167292812	/nfs/dbraw/zinc/29/28/12/167292812.db2.gz	KCQISMWIHLPWEN-VHSXEESVSA-N	0	0	198.266	0.541	10	30		ACEERN
CCN[C@H](C#N)C1CC1	41047332	167292849	/nfs/dbraw/zinc/29/28/49/167292849.db2.gz	MNEUSOLVHGLUFL-SSDOTTSWSA-N	0	0	124.187	0.898	10	30		ACEERN
CCN[C@@](C)(C#N)CN(C)CCOC	45177733	167293064	/nfs/dbraw/zinc/29/30/64/167293064.db2.gz	OCPSYXSNZSGYJU-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
CCN[C@@](C)(C#N)CN(C)C1CC1	45175874	167293183	/nfs/dbraw/zinc/29/31/83/167293183.db2.gz	RJPMSLNBWBXPPG-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@@](C)(C#N)CSCCO	45216598	167293189	/nfs/dbraw/zinc/29/31/89/167293189.db2.gz	HPAPNPAFHWEGHE-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
CCN[C@@](C)(C#N)COCC	45209385	167293259	/nfs/dbraw/zinc/29/32/59/167293259.db2.gz	VSCWVIWHTPSNEH-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCN[C@H](C#N)[C@@H]1CCOC1	34939480	167293289	/nfs/dbraw/zinc/29/32/89/167293289.db2.gz	URDINQHDDAXMFI-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@H](C#N)CN(C)C	45308225	167293297	/nfs/dbraw/zinc/29/32/97/167293297.db2.gz	ZBRYBCUVAYTTBM-SSDOTTSWSA-N	0	0	141.218	0.050	10	30		ACEERN
CCN[C@H](C#N)CN(C)[C@@H](C)COC	45314545	167293316	/nfs/dbraw/zinc/29/33/16/167293316.db2.gz	GVIAZVITQVICOV-VHSXEESVSA-N	0	0	199.298	0.455	10	30		ACEERN
CCN[C@H](C#N)COCCOC	45326159	167293412	/nfs/dbraw/zinc/29/34/12/167293412.db2.gz	YRFGHMILPCSLCQ-MRVPVSSYSA-N	0	0	172.228	0.151	10	30		ACEERN
CCN[C@H](C#N)CSc1nc[nH]n1	45363395	167293431	/nfs/dbraw/zinc/29/34/31/167293431.db2.gz	PIJBQZIBUBVERG-ZCFIWIBFSA-N	0	0	197.267	0.398	10	30		ACEERN
CCN[C@H](C#N)c1cnn(C)c1	26515637	167293464	/nfs/dbraw/zinc/29/34/64/167293464.db2.gz	PMKHYOZKZLEATP-MRVPVSSYSA-N	0	0	164.212	0.594	10	30		ACEERN
CCN[C@H](C#N)COC	45326651	167293505	/nfs/dbraw/zinc/29/35/05/167293505.db2.gz	YMOKCCYUEGNGHG-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
CCN[C@H](C#N)CN(C)CCOC	45318922	167293568	/nfs/dbraw/zinc/29/35/68/167293568.db2.gz	STYYBHJPVJUVCF-SECBINFHSA-N	0	0	185.271	0.066	10	30		ACEERN
CCN[C@@](C)(C#N)Cn1cncn1	45206911	167293603	/nfs/dbraw/zinc/29/36/03/167293603.db2.gz	MLPQJQOGPAVFLX-QMMMGPOBSA-N	0	0	179.227	0.170	10	30		ACEERN
CCN[C@H](C#N)COCC1CC1	45326361	167293652	/nfs/dbraw/zinc/29/36/52/167293652.db2.gz	CNUCDDAIZVHYEH-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@](C)(C#N)CCn1cncn1	45206935	167293691	/nfs/dbraw/zinc/29/36/91/167293691.db2.gz	QFJRPGQDAPRKTC-SECBINFHSA-N	0	0	193.254	0.560	10	30		ACEERN
CCN[C@@]1(C#N)CN2CCC1CC2	20442393	167293727	/nfs/dbraw/zinc/29/37/27/167293727.db2.gz	KIFCVUSZBCHAGL-JTQLQIEISA-N	0	0	179.267	0.584	10	30		ACEERN
CCN[C@@](C)(C#N)COC	45209311	167293738	/nfs/dbraw/zinc/29/37/38/167293738.db2.gz	TTWHRVUHIMUWJW-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCN[C@H](C#N)COC1CCOCC1	45332075	167293741	/nfs/dbraw/zinc/29/37/41/167293741.db2.gz	QDLIXNIQSWOSNJ-SECBINFHSA-N	0	0	198.266	0.684	10	30		ACEERN
CCN[C@H](C#N)CN(CC)CCOC	45316821	167293775	/nfs/dbraw/zinc/29/37/75/167293775.db2.gz	RWYSSAXCITVBQK-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCN[C@H](C#N)[C@H]1CCOC1	34939482	167293778	/nfs/dbraw/zinc/29/37/78/167293778.db2.gz	URDINQHDDAXMFI-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@H](C#N)COC(C)C	45325912	167293796	/nfs/dbraw/zinc/29/37/96/167293796.db2.gz	IZJDJVDDDWPCRZ-MRVPVSSYSA-N	0	0	156.229	0.913	10	30		ACEERN
CCN[C@H](C#N)Cn1ccnc1C	45321596	167294000	/nfs/dbraw/zinc/29/40/00/167294000.db2.gz	LCKZFSLWUFKZNY-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CCN[C@@](C)(C#N)COCCOC	45208427	167294092	/nfs/dbraw/zinc/29/40/92/167294092.db2.gz	KXIRGODKAVRJIM-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CCN[C@@]1(C#N)CCN(C2CC2)C1	61990847	167294099	/nfs/dbraw/zinc/29/40/99/167294099.db2.gz	ZOSIHAAZZHCJAF-SNVBAGLBSA-N	0	0	179.267	0.726	10	30		ACEERN
CCN[C@@]1(C#N)CCSC1	26515512	167294118	/nfs/dbraw/zinc/29/41/18/167294118.db2.gz	BURPTBQDYSCFQE-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
CCN[C@H](C#N)COC[C@@H]1CCOC1	45332190	167294161	/nfs/dbraw/zinc/29/41/61/167294161.db2.gz	KCQISMWIHLPWEN-NXEZZACHSA-N	0	0	198.266	0.541	10	30		ACEERN
CCN[C@@](C)(C#N)Cn1cccn1	45206875	167294234	/nfs/dbraw/zinc/29/42/34/167294234.db2.gz	IYSOMEXMMMNPKV-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
CCN[C@H](C#N)C1CCOCC1	52178695	167294258	/nfs/dbraw/zinc/29/42/58/167294258.db2.gz	HRHJUXZJWGPRPL-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@](C)(C#N)CN1CCOCC1	45175214	167294380	/nfs/dbraw/zinc/29/43/80/167294380.db2.gz	PBHQBMMSOOIQBF-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
CCN[C@@]1(C#N)CCN(C(C)C)C1	45659079	167294497	/nfs/dbraw/zinc/29/44/97/167294497.db2.gz	QNFCNGPHEAQTFN-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@H](C#N)CN(C)C(C)C	45307372	167294510	/nfs/dbraw/zinc/29/45/10/167294510.db2.gz	PMYNXDNCKTWFKB-SECBINFHSA-N	0	0	169.272	0.828	10	30		ACEERN
CCN[C@H](C#N)CN(C)CC1CC1	45312733	167294646	/nfs/dbraw/zinc/29/46/46/167294646.db2.gz	ACYSQUUHOSYWEY-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CCN[C@@](C)(C#N)CN(C)C	45175671	167294815	/nfs/dbraw/zinc/29/48/15/167294815.db2.gz	ISJGFFHNWDTYAQ-QMMMGPOBSA-N	0	0	155.245	0.440	10	30		ACEERN
CCN[C@@](C)(C#N)CCOC	45043777	167294871	/nfs/dbraw/zinc/29/48/71/167294871.db2.gz	QCCKIDGGOFPWFH-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCN[C@H](C#N)COCC	45326722	167294931	/nfs/dbraw/zinc/29/49/31/167294931.db2.gz	ZBSRFMXFPACNDF-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CCN[C@H](C#N)CN1CCC[C@@H]1C	45282794	167294955	/nfs/dbraw/zinc/29/49/55/167294955.db2.gz	GYUFGGOKNMHAOK-VHSXEESVSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@@](C)(C#N)CN1CCCC1	45175190	167294986	/nfs/dbraw/zinc/29/49/86/167294986.db2.gz	SUMUDSGLOBWSCD-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CCN[C@@](C)(C#N)CN(C)CC	45175850	167295021	/nfs/dbraw/zinc/29/50/21/167295021.db2.gz	KQRKRNRHKODWCN-VIFPVBQESA-N	0	0	169.272	0.830	10	30		ACEERN
CCN[C@H](C#N)Cn1ccnc1	45321465	167295107	/nfs/dbraw/zinc/29/51/07/167295107.db2.gz	JOFZAANAGUNXAW-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CCN[C@H](C#N)CN1CCCOCC1	61933140	167295135	/nfs/dbraw/zinc/29/51/35/167295135.db2.gz	LNWMWPRSRWESDC-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CCN[C@]1(C#N)CCN(C2CC2)C1	61990846	167303365	/nfs/dbraw/zinc/30/33/65/167303365.db2.gz	ZOSIHAAZZHCJAF-JTQLQIEISA-N	0	0	179.267	0.726	10	30		ACEERN
CCN[C@](C)(C#N)CN(C)C1CC1	45175872	167303401	/nfs/dbraw/zinc/30/34/01/167303401.db2.gz	RJPMSLNBWBXPPG-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@](C)(C#N)COCC	45209382	167303528	/nfs/dbraw/zinc/30/35/28/167303528.db2.gz	VSCWVIWHTPSNEH-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCN[C@](C)(C#N)CCn1cncn1	45206934	167303601	/nfs/dbraw/zinc/30/36/01/167303601.db2.gz	QFJRPGQDAPRKTC-VIFPVBQESA-N	0	0	193.254	0.560	10	30		ACEERN
CCN[C@](C)(C#N)CN(C)C	45175669	167303798	/nfs/dbraw/zinc/30/37/98/167303798.db2.gz	ISJGFFHNWDTYAQ-MRVPVSSYSA-N	0	0	155.245	0.440	10	30		ACEERN
CCN[C@](C)(C#N)CN(C)CC	45175848	167303967	/nfs/dbraw/zinc/30/39/67/167303967.db2.gz	KQRKRNRHKODWCN-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
CCN[C@]1(C#N)CN2CCC1CC2	20442397	167304355	/nfs/dbraw/zinc/30/43/55/167304355.db2.gz	KIFCVUSZBCHAGL-SNVBAGLBSA-N	0	0	179.267	0.584	10	30		ACEERN
CCN[C@](C)(C#N)CN(C)CCOC	45177731	167304368	/nfs/dbraw/zinc/30/43/68/167304368.db2.gz	OCPSYXSNZSGYJU-SNVBAGLBSA-N	0	0	199.298	0.456	10	30		ACEERN
CCN[C@](C)(C#N)CCOC	45043775	167304496	/nfs/dbraw/zinc/30/44/96/167304496.db2.gz	QCCKIDGGOFPWFH-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCN[C@](C)(C#N)CN1CCOCC1	45175212	167304753	/nfs/dbraw/zinc/30/47/53/167304753.db2.gz	PBHQBMMSOOIQBF-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CCN[C@]1(C#N)CCN(C)C1	61990844	167304769	/nfs/dbraw/zinc/30/47/69/167304769.db2.gz	ZYXGRXHLMCMPRO-QMMMGPOBSA-N	0	0	153.229	0.194	10	30		ACEERN
CCNc1c(C#N)ncn1C	39074152	167304805	/nfs/dbraw/zinc/30/48/05/167304805.db2.gz	VZHUENWPMLSHBY-UHFFFAOYSA-N	0	0	150.185	0.724	10	30		ACEERN
CCN[C@](C)(C#N)CN1CCCC1	45175189	167304991	/nfs/dbraw/zinc/30/49/91/167304991.db2.gz	SUMUDSGLOBWSCD-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
CCN[C@]1(C#N)CCN(C(C)C)C1	45659077	167305011	/nfs/dbraw/zinc/30/50/11/167305011.db2.gz	QNFCNGPHEAQTFN-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@](C)(C#N)Cn1cncn1	45206910	167305133	/nfs/dbraw/zinc/30/51/33/167305133.db2.gz	MLPQJQOGPAVFLX-MRVPVSSYSA-N	0	0	179.227	0.170	10	30		ACEERN
CCN[C@](C)(C#N)Cn1cccn1	45206874	167305149	/nfs/dbraw/zinc/30/51/49/167305149.db2.gz	IYSOMEXMMMNPKV-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
CCN[C@](C)(C#N)CSCCO	45216595	167305430	/nfs/dbraw/zinc/30/54/30/167305430.db2.gz	HPAPNPAFHWEGHE-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
CCN[C@]1(C#N)CCSC1	26515514	167305482	/nfs/dbraw/zinc/30/54/82/167305482.db2.gz	BURPTBQDYSCFQE-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
CCNc1c(C#N)c(N)nn1C	34596479	167305504	/nfs/dbraw/zinc/30/55/04/167305504.db2.gz	RODMRYNSIJQIFA-UHFFFAOYSA-N	0	0	165.200	0.306	10	30		ACEERN
CCN[C@](C)(C#N)COCCOC	45208426	167305549	/nfs/dbraw/zinc/30/55/49/167305549.db2.gz	KXIRGODKAVRJIM-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CCN[C@](C)(C#N)COC	45209308	167305556	/nfs/dbraw/zinc/30/55/56/167305556.db2.gz	TTWHRVUHIMUWJW-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CCNc1ccc(/C(N)=N/O)cn1	40538676	167305897	/nfs/dbraw/zinc/30/58/97/167305897.db2.gz	HQYKUECNJHELFG-UHFFFAOYSA-N	0	0	180.211	0.608	10	30		ACEERN
CCNc1cc(C)[nH]c(=O)c1C#N	75567442	167307306	/nfs/dbraw/zinc/30/73/06/167307306.db2.gz	ABZVNGXLLUFUQL-UHFFFAOYSA-N	0	0	177.207	0.987	10	30		ACEERN
CCNc1ccn(C)c(=O)c1C#N	34236750	167310130	/nfs/dbraw/zinc/31/01/30/167310130.db2.gz	UNTJOMNPYVNFQJ-UHFFFAOYSA-N	0	0	177.207	0.689	10	30		ACEERN
C#CC[C@H]1CSCC1=O	134555494	343944947	/nfs/dbraw/zinc/94/49/47/343944947.db2.gz	ZYWKPSAWGAVVKZ-LURJTMIESA-N	0	0	140.207	0.942	10	30		ACEERN
C#CC[C@@H]1CSCC1=O	134555475	343944951	/nfs/dbraw/zinc/94/49/51/343944951.db2.gz	ZYWKPSAWGAVVKZ-ZCFIWIBFSA-N	0	0	140.207	0.942	10	30		ACEERN
CCNc1ncnc(N)c1C#N	45823767	167311705	/nfs/dbraw/zinc/31/17/05/167311705.db2.gz	AMKHZBSZPDOHMG-UHFFFAOYSA-N	0	0	163.184	0.362	10	30		ACEERN
CCNc1nc(C#N)cnc1C#N	73198171	167314087	/nfs/dbraw/zinc/31/40/87/167314087.db2.gz	BRLSDZJSMRBVRB-UHFFFAOYSA-N	0	0	173.179	0.652	10	30		ACEERN
CCNc1ncc(N)cc1C#N	37758856	167314108	/nfs/dbraw/zinc/31/41/08/167314108.db2.gz	JRTKQYDZYYPMSG-UHFFFAOYSA-N	0	0	162.196	0.967	10	30		ACEERN
CCNc1nc(C#N)c(C#N)nc1C	39115261	167314114	/nfs/dbraw/zinc/31/41/14/167314114.db2.gz	VNAWNPMZKZBEIK-UHFFFAOYSA-N	0	0	187.206	0.960	10	30		ACEERN
CCNc1nc(C#N)c(C#N)nc1N	39115322	167314786	/nfs/dbraw/zinc/31/47/86/167314786.db2.gz	ZJDWHIVCIAXIKL-UHFFFAOYSA-N	0	0	188.194	0.234	10	30		ACEERN
CCNc1cncc(/C(N)=N/O)n1	44548424	167314996	/nfs/dbraw/zinc/31/49/96/167314996.db2.gz	QMICDWMGIVBJCU-UHFFFAOYSA-N	0	0	181.199	0.003	10	30		ACEERN
CCOC(N)=NC(=O)OC	39372449	167315154	/nfs/dbraw/zinc/31/51/54/167315154.db2.gz	BOBZQVKQMFMKOZ-UHFFFAOYSA-N	0	0	146.146	0.104	10	30		ACEERN
CCOC(=CC(C)=O)NC	39069249	167316053	/nfs/dbraw/zinc/31/60/53/167316053.db2.gz	BWNRHPPFJWWUNK-FNORWQNLSA-N	0	0	143.186	0.673	10	30		ACEERN
CCO/C(=N\C#N)C(=O)OC	39057900	167316176	/nfs/dbraw/zinc/31/61/76/167316176.db2.gz	NFDHAUHLHNKJNT-YVMONPNESA-N	0	0	156.141	0.075	10	30		ACEERN
CCO/C=C(/C(C)=O)C(=O)COC	72417032	167316217	/nfs/dbraw/zinc/31/62/17/167316217.db2.gz	BFMJOYJMWYUCDC-YVMONPNESA-N	0	0	186.207	0.711	10	30		ACEERN
CCO/C(C)=N/c1nc[nH]c1C(N)=O	106107094	167316426	/nfs/dbraw/zinc/31/64/26/167316426.db2.gz	OGDKJNNSLNFZBI-LFYBBSHMSA-N	0	0	196.210	0.595	10	30		ACEERN
CCOC(=O)/C(CC(C)=O)=N/OC	38823645	167317614	/nfs/dbraw/zinc/31/76/14/167317614.db2.gz	HDMJBDNQNKWAHU-VQHVLOKHSA-N	0	0	187.195	0.531	10	30		ACEERN
CCOC(=O)C(C(C)=O)=C1CCCN1	136579675	167317683	/nfs/dbraw/zinc/31/76/83/167317683.db2.gz	KHBQQQQWUMUACM-CMDGGOBGSA-N	0	0	197.234	0.776	10	30		ACEERN
CCOC(=O)C(O)=C(C)C(C)=O	137711085	167318216	/nfs/dbraw/zinc/31/82/16/167318216.db2.gz	WTDAQPZHDCPACD-ALCCZGGFSA-N	0	0	172.180	0.971	10	30		ACEERN
CCOC(=O)N=C(N)SC	149169245	167319905	/nfs/dbraw/zinc/31/99/05/167319905.db2.gz	JWPATQAGOMXJLZ-UHFFFAOYSA-N	0	0	162.214	0.821	10	30		ACEERN
CCOC(=O)/N=C/C(C)=O	39069223	167320039	/nfs/dbraw/zinc/32/00/39/167320039.db2.gz	HWPZUFGMIKIFOY-QPJJXVBHSA-N	0	0	143.142	0.803	10	30		ACEERN
CCOC(=O)C(=O)N(C)C[C@@H](C)C#N	42462120	167320323	/nfs/dbraw/zinc/32/03/23/167320323.db2.gz	DOVWDGKTRYOPFF-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
CCOC(=O)/C=N/C(=O)OCC	139093645	167320345	/nfs/dbraw/zinc/32/03/45/167320345.db2.gz	IGGZKVAFCKCMIA-VMPITWQZSA-N	0	0	173.168	0.777	10	30		ACEERN
CCOC(=O)C(=O)N(CC)CCC#N	42453761	167321127	/nfs/dbraw/zinc/32/11/27/167321127.db2.gz	CBQRVJMDFDQYRI-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
CCOC(=O)C(=O)N(C)C[C@H](C)C#N	42462122	167321520	/nfs/dbraw/zinc/32/15/20/167321520.db2.gz	DOVWDGKTRYOPFF-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
CCOC(=O)/C=C\C(C)=O	31538637	167321894	/nfs/dbraw/zinc/32/18/94/167321894.db2.gz	RYESNZCDHSIFDI-PLNGDYQASA-N	0	0	142.154	0.695	10	30		ACEERN
CCOC(=O)/C=N/C(=O)C(C)C	138049627	167322305	/nfs/dbraw/zinc/32/23/05/167322305.db2.gz	QTSMPJRWYMIDPX-WEVVVXLNSA-N	0	0	171.196	0.803	10	30		ACEERN
CCOC(=O)C1=C(N)OC(C)(C)C1=O	39084681	167326215	/nfs/dbraw/zinc/32/62/15/167326215.db2.gz	MGHVVHRPCGMCFY-UHFFFAOYSA-N	0	0	199.206	0.098	10	30		ACEERN
CCOC(=O)C1=COCC1=O	39087945	167327557	/nfs/dbraw/zinc/32/75/57/167327557.db2.gz	SBNAFMUNUKKSMG-UHFFFAOYSA-N	0	0	156.137	0.033	10	30		ACEERN
CCOC(=O)CCNCC#N	45703187	167329152	/nfs/dbraw/zinc/32/91/52/167329152.db2.gz	VREBIGCURGKCDV-UHFFFAOYSA-N	0	0	156.185	0.053	10	30		ACEERN
CCOC(=O)CCN[C@H](C#N)CC	45701802	167329354	/nfs/dbraw/zinc/32/93/54/167329354.db2.gz	YGDLUNFBPRRCFR-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
CCOC(=O)CCN(C)[C@@H](C)C#N	50067218	167329541	/nfs/dbraw/zinc/32/95/41/167329541.db2.gz	JPYCAZVNGBURTB-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CCN(C)[C@H](C)C#N	50067219	167330094	/nfs/dbraw/zinc/33/00/94/167330094.db2.gz	JPYCAZVNGBURTB-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CCN[C@H](C)C#N	45701818	167330613	/nfs/dbraw/zinc/33/06/13/167330613.db2.gz	LQYWTBQZZKQTLI-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOC(=O)CCN[C@@H](C)C#N	45701815	167331183	/nfs/dbraw/zinc/33/11/83/167331183.db2.gz	LQYWTBQZZKQTLI-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOC(=O)CCN[C@@H](C#N)CC	45701805	167331383	/nfs/dbraw/zinc/33/13/83/167331383.db2.gz	YGDLUNFBPRRCFR-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CCOC(=O)CN1CCCC1=NC#N	254379341	167332007	/nfs/dbraw/zinc/33/20/07/167332007.db2.gz	HPYCSSKGXITAHU-UHFFFAOYSA-N	0	0	195.222	0.525	10	30		ACEERN
CCOC(=O)CN(CC)[C@H](C)C#N	50051305	167332188	/nfs/dbraw/zinc/33/21/88/167332188.db2.gz	HYJSDGXYLNEZQK-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CN(CC)CC#N	45061167	167332510	/nfs/dbraw/zinc/33/25/10/167332510.db2.gz	ARQLEWIMDMKWRQ-UHFFFAOYSA-N	0	0	170.212	0.395	10	30		ACEERN
CCOC(=O)CN(C)CC#N	45050344	167332696	/nfs/dbraw/zinc/33/26/96/167332696.db2.gz	AJJHIWDIMIXERO-UHFFFAOYSA-N	0	0	156.185	0.005	10	30		ACEERN
CCOC(=O)CN(C)[C@@H](C)C#N	45143966	167332941	/nfs/dbraw/zinc/33/29/41/167332941.db2.gz	MKRADYZNSMRAEY-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
CCOC(=O)CN(C)[C@H](C)C#N	45143968	167333545	/nfs/dbraw/zinc/33/35/45/167333545.db2.gz	MKRADYZNSMRAEY-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
CCOC(=O)CNC=C1CCCC1=O	196578365	167333725	/nfs/dbraw/zinc/33/37/25/167333725.db2.gz	YBHVTBDFGCSNBJ-SOFGYWHQSA-N	0	0	197.234	0.776	10	30		ACEERN
CCOC(=O)CN(C)[C@H](C#N)CC	50066508	167333916	/nfs/dbraw/zinc/33/39/16/167333916.db2.gz	ILBUCGJLKTXEKO-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CN(C)[C@@H](C#N)CC	50066509	167334237	/nfs/dbraw/zinc/33/42/37/167334237.db2.gz	ILBUCGJLKTXEKO-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CN(CC)[C@@H](C)C#N	50051303	167334277	/nfs/dbraw/zinc/33/42/77/167334277.db2.gz	HYJSDGXYLNEZQK-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOC(=O)CON=C(C)C	161957331	167335422	/nfs/dbraw/zinc/33/54/22/167335422.db2.gz	NOOUUAMUEAPUNM-UHFFFAOYSA-N	0	0	159.185	0.962	10	30		ACEERN
CCOC(=O)CN[C@H](C)C#N	20177551	167335827	/nfs/dbraw/zinc/33/58/27/167335827.db2.gz	QHLHQRUGUWCBIK-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CCOC(=O)CN[C@@H](C)C#N	20177548	167336017	/nfs/dbraw/zinc/33/60/17/167336017.db2.gz	QHLHQRUGUWCBIK-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
CCOC(=O)CNCCCCC#N	49578423	167336046	/nfs/dbraw/zinc/33/60/46/167336046.db2.gz	LFKVDSOHAOGQMP-UHFFFAOYSA-N	0	0	184.239	0.833	10	30		ACEERN
CCOC(=O)CN[C@H](C#N)CC	43540250	167336061	/nfs/dbraw/zinc/33/60/61/167336061.db2.gz	BNZGGVHDYHXJBO-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOC(=O)CN[C@@H](C#N)CC	43540251	167336079	/nfs/dbraw/zinc/33/60/79/167336079.db2.gz	BNZGGVHDYHXJBO-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOC(=O)C[C@H](C#N)OC(C)=O	22015899	167337829	/nfs/dbraw/zinc/33/78/29/167337829.db2.gz	OTKKOTCQWGPKCY-SSDOTTSWSA-N	0	0	185.179	0.395	10	30		ACEERN
CCOC(=O)C[C@H](C)C=O	39367728	167337875	/nfs/dbraw/zinc/33/78/75/167337875.db2.gz	PTVUASUIMPCWSD-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
CCOC(=O)N(C)[C@H](C)C#N	45143139	167338180	/nfs/dbraw/zinc/33/81/80/167338180.db2.gz	LFUWFBXOBCFFQE-ZCFIWIBFSA-N	0	0	156.185	0.987	10	30		ACEERN
CCOC(=O)N(C=O)CCC=O	39139056	167338306	/nfs/dbraw/zinc/33/83/06/167338306.db2.gz	JBRNNLQBEXSICC-UHFFFAOYSA-N	0	0	173.168	0.190	10	30		ACEERN
CCOC(=O)N(C)[C@@H](C)C#N	45143137	167338483	/nfs/dbraw/zinc/33/84/83/167338483.db2.gz	LFUWFBXOBCFFQE-LURJTMIESA-N	0	0	156.185	0.987	10	30		ACEERN
CCOC(=O)N(CC)CC#N	45049596	167338836	/nfs/dbraw/zinc/33/88/36/167338836.db2.gz	JLSDDBSGHJKYFE-UHFFFAOYSA-N	0	0	156.185	0.988	10	30		ACEERN
CCOC(=O)N1CC=CC(=O)C1	196305894	167338839	/nfs/dbraw/zinc/33/88/39/167338839.db2.gz	RVMJSZIVTKTPOM-UHFFFAOYSA-N	0	0	169.180	0.584	10	30		ACEERN
CCOC(=O)N1CC/C(=N\O)C1	39139259	167339031	/nfs/dbraw/zinc/33/90/31/167339031.db2.gz	LKVCDHFHKMBOMB-SOFGYWHQSA-N	0	0	172.184	0.679	10	30		ACEERN
CCOC(=O)N1C=CC(=O)C1	39087907	167339280	/nfs/dbraw/zinc/33/92/80/167339280.db2.gz	UIACCOUZDQPUES-UHFFFAOYSA-N	0	0	155.153	0.541	10	30		ACEERN
CCOC(=O)N(C)CC#N	45049553	167339428	/nfs/dbraw/zinc/33/94/28/167339428.db2.gz	NQDRUJMQKKWQOO-UHFFFAOYSA-N	0	0	142.158	0.598	10	30		ACEERN
CCOC(=O)N(C)CCC#N	19833828	167339445	/nfs/dbraw/zinc/33/94/45/167339445.db2.gz	OIVRITCMOJNOLJ-UHFFFAOYSA-N	0	0	156.185	0.988	10	30		ACEERN
CCOC(=O)N1C=CC(=O)CC1	33822561	167339553	/nfs/dbraw/zinc/33/95/53/167339553.db2.gz	OXDNIENYXPYYNI-UHFFFAOYSA-N	0	0	169.180	0.931	10	30	in-vitro	ACEERN
CCOC(=O)N1CCC(N)(C#N)CC1	39084459	167339583	/nfs/dbraw/zinc/33/95/83/167339583.db2.gz	ZPHWSWVROJVQKL-UHFFFAOYSA-N	0	0	197.238	0.460	10	30		ACEERN
CCOC(=O)NC(=O)C1(C#N)CC1	39125844	167340962	/nfs/dbraw/zinc/34/09/62/167340962.db2.gz	JPHIXHZZHMNCMQ-UHFFFAOYSA-N	0	0	182.179	0.563	10	30		ACEERN
CCOC(=O)N1CCC[C@H]1C=O	38916198	167341914	/nfs/dbraw/zinc/34/19/14/167341914.db2.gz	ZSXRKAJYQOYRFW-ZETCQYMHSA-N	0	0	171.196	0.806	10	30		ACEERN
CCOC(=O)NCCC=O	36466212	167341991	/nfs/dbraw/zinc/34/19/91/167341991.db2.gz	KCCIUUIZXPXHRZ-UHFFFAOYSA-N	0	0	145.158	0.322	10	30		ACEERN
CCOC(=O)N1CC[C@@]2(CO2)C1	34321150	167343105	/nfs/dbraw/zinc/34/31/05/167343105.db2.gz	HRPHXPZUWLXSQT-QMMMGPOBSA-N	0	0	171.196	0.618	10	30		ACEERN
CCOC(=O)N1CC[C@]2(CO2)C1	34321149	167343295	/nfs/dbraw/zinc/34/32/95/167343295.db2.gz	HRPHXPZUWLXSQT-MRVPVSSYSA-N	0	0	171.196	0.618	10	30		ACEERN
CCOC(=O)ON1C(=O)CCC1=O	43099958	167344708	/nfs/dbraw/zinc/34/47/08/167344708.db2.gz	GGIDWPFJFKVALD-UHFFFAOYSA-N	0	0	187.151	0.224	10	30		ACEERN
CCOC(=O)[C@@H](C)CC=O	39425189	167344876	/nfs/dbraw/zinc/34/48/76/167344876.db2.gz	OPRPECIXNZNSTF-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
CCOC(=O)Nc1[nH]cnc1C#N	205463681	167345625	/nfs/dbraw/zinc/34/56/25/167345625.db2.gz	HCGFVYNZIXVWST-UHFFFAOYSA-N	0	0	180.167	0.850	10	30		ACEERN
CCOC(=O)[C@@H](C#N)c1cnccn1	2530061	167345799	/nfs/dbraw/zinc/34/57/99/167345799.db2.gz	KOEYUXZAJGGTOS-ZETCQYMHSA-N	0	0	191.190	0.647	10	30		ACEERN
CCOC(=O)C(C#N)=C(O)CC	104465326	167346010	/nfs/dbraw/zinc/34/60/10/167346010.db2.gz	YKUJGCAUKRGXDS-LURJTMIESA-N	0	0	169.180	0.668	10	30		ACEERN
CCOC(=O)[C@@H](C=O)CCOC	73739825	167346544	/nfs/dbraw/zinc/34/65/44/167346544.db2.gz	BXQJDQHFSDUOMO-SSDOTTSWSA-N	0	0	174.196	0.401	10	30		ACEERN
CCOC(=O)[C@@H](C)N(C)[C@@H](C)C#N	49954999	167347316	/nfs/dbraw/zinc/34/73/16/167347316.db2.gz	ZCFBBEMNBJOYHR-JGVFFNPUSA-N	0	0	184.239	0.782	10	30		ACEERN
CCOC(=O)[C@@H](C)N(CC#N)CC#N	43638476	167347507	/nfs/dbraw/zinc/34/75/07/167347507.db2.gz	DJJYLJUSDUUTAD-MRVPVSSYSA-N	0	0	195.222	0.287	10	30		ACEERN
CCOC(=O)[C@@H](C)N[C@H](C#N)CC	43541179	167347668	/nfs/dbraw/zinc/34/76/68/167347668.db2.gz	NUBKRAMNGXTWEO-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
CCOC(=O)[C@@H](C)N[C@@H](C#N)CC	43541180	167348026	/nfs/dbraw/zinc/34/80/26/167348026.db2.gz	NUBKRAMNGXTWEO-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CCOC(=O)[C@@H](N)CCC#N	39057853	167348526	/nfs/dbraw/zinc/34/85/26/167348526.db2.gz	ASILPPKRZQUBAH-LURJTMIESA-N	0	0	156.185	0.181	10	30		ACEERN
CCOC(=O)[C@@H](N)C(C)(C)S	56708741	167348534	/nfs/dbraw/zinc/34/85/34/167348534.db2.gz	BIGXCCFRDGBPJN-RXMQYKEDSA-N	0	0	177.269	0.585	10	30	in-vitro	ACEERN
CCOC(=O)[C@@H](N)CCCC#N	39058798	167348587	/nfs/dbraw/zinc/34/85/87/167348587.db2.gz	AGEZFHXFJVCGHJ-ZETCQYMHSA-N	0	0	170.212	0.571	10	30		ACEERN
CCOC(=O)[C@@H](C=O)CC	1761694	167348820	/nfs/dbraw/zinc/34/88/20/167348820.db2.gz	CAPGOHOZIOVEOQ-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
CCOC(=O)C(=CO)SC	75545396	167349205	/nfs/dbraw/zinc/34/92/05/167349205.db2.gz	RJGWCWXIRBUKAH-RXMQYKEDSA-N	0	0	162.210	0.480	10	30		ACEERN
CCOC(=O)[C@@H](F)C=O	100061919	167349298	/nfs/dbraw/zinc/34/92/98/167349298.db2.gz	QRSCFNPVDJKGGB-BYPYZUCNSA-N	0	0	134.106	0.087	10	30		ACEERN
CCOC(=O)[C@@H](C)N[C@H](C)C#N	43515471	167349320	/nfs/dbraw/zinc/34/93/20/167349320.db2.gz	PPYNSADKAFQYAN-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
CCOC(=O)[C@@H](F)[N+](=O)[O-]	100202221	167349517	/nfs/dbraw/zinc/34/95/17/167349517.db2.gz	SLKHGQVZEQYSTP-VKHMYHEASA-N	0	0	151.093	0.122	10	30		ACEERN
CCOC(=O)[C@@H](C)N[C@@H](C)C#N	43515469	167349537	/nfs/dbraw/zinc/34/95/37/167349537.db2.gz	PPYNSADKAFQYAN-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
CCOC(=O)[C@@H]1CCCN1CCC#N	50064938	167350300	/nfs/dbraw/zinc/35/03/00/167350300.db2.gz	JUGLOPFPVUYIBY-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCOC(=O)[C@@H]1CCCN1CC#N	50064106	167350373	/nfs/dbraw/zinc/35/03/73/167350373.db2.gz	CAODHPRYUPMNOG-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CCOC(=O)C1=C(O)C=C(N)C[C@H]1C	39084429	167350911	/nfs/dbraw/zinc/35/09/11/167350911.db2.gz	UBZBGDGIAXULFV-MUWHJKNJSA-N	0	0	197.234	0.617	10	30		ACEERN
CCOC(=O)[C@@H]1CCCN1[C@@H](C)C#N	50064234	167351282	/nfs/dbraw/zinc/35/12/82/167351282.db2.gz	JYTUCFYABHRQAH-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CCOC(=O)[C@@H]1CC(=NO)CCO1	255971779	167351327	/nfs/dbraw/zinc/35/13/27/167351327.db2.gz	FKFURYVLKSLZAH-ZETCQYMHSA-N	0	0	187.195	0.559	10	30		ACEERN
CCOC(=O)C1=C(O)C=C(N)C[C@@H]1C	39084433	167351937	/nfs/dbraw/zinc/35/19/37/167351937.db2.gz	UBZBGDGIAXULFV-RCOVLWMOSA-N	0	0	197.234	0.617	10	30		ACEERN
CCOC(=O)[C@@H]1C/C(=N\O)CCO1	39083214	167352190	/nfs/dbraw/zinc/35/21/90/167352190.db2.gz	FKFURYVLKSLZAH-AXDULGOBSA-N	0	0	187.195	0.559	10	30		ACEERN
CCOC(=O)[C@@H]1COCCC1=NO	256012707	167353872	/nfs/dbraw/zinc/35/38/72/167353872.db2.gz	YCIRMLGEXFDUMG-ZCFIWIBFSA-N	0	0	187.195	0.416	10	30		ACEERN
CCOC(=O)[C@@H]1CSC/C1=N\O	39083440	167353975	/nfs/dbraw/zinc/35/39/75/167353975.db2.gz	HUTGEUHFHQALJG-KITRQZPWSA-N	0	0	189.236	0.743	10	30		ACEERN
CCOC(=O)[C@@H]1CSC/C1=N/O	100233811	167354062	/nfs/dbraw/zinc/35/40/62/167354062.db2.gz	HUTGEUHFHQALJG-JVMJCINISA-N	0	0	189.236	0.743	10	30		ACEERN
CCOC(=O)[C@@H]1COCC/C1=N/O	100233684	167354188	/nfs/dbraw/zinc/35/41/88/167354188.db2.gz	YCIRMLGEXFDUMG-JKUJOVPDSA-N	0	0	187.195	0.416	10	30		ACEERN
CCOC(=O)[C@@]1(C)C[C@@H]1C=O	45793580	167355793	/nfs/dbraw/zinc/35/57/93/167355793.db2.gz	NVPZIAGSXHPNNK-SVRRBLITSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@@]1(C)CC(=O)C=CN1	139522219	167355927	/nfs/dbraw/zinc/35/59/27/167355927.db2.gz	ZTIPVBOOJUKRJT-SECBINFHSA-N	0	0	183.207	0.384	10	30		ACEERN
CCOC(=O)C(C#N)=C(O)CC	104465320	167356074	/nfs/dbraw/zinc/35/60/74/167356074.db2.gz	YKUJGCAUKRGXDS-ZCFIWIBFSA-N	0	0	169.180	0.668	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1cnccn1	44197674	167356176	/nfs/dbraw/zinc/35/61/76/167356176.db2.gz	KOEYUXZAJGGTOS-SSDOTTSWSA-N	0	0	191.190	0.647	10	30		ACEERN
CCOC(=O)[C@@]1(C)OC12CC2	39088001	167356440	/nfs/dbraw/zinc/35/64/40/167356440.db2.gz	HJRVQVGHLXMQRH-SSDOTTSWSA-N	0	0	156.181	0.871	10	30		ACEERN
CCOC(=O)[C@@]1(CC)CO1	39087518	167356742	/nfs/dbraw/zinc/35/67/42/167356742.db2.gz	VJJPQMCQMIJXIC-SSDOTTSWSA-N	0	0	144.170	0.729	10	30		ACEERN
CCOC(=O)[C@@]1(C=O)C[C@@H]1C	39062952	167357015	/nfs/dbraw/zinc/35/70/15/167357015.db2.gz	XENLYBXRLQMEDT-POYBYMJQSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@@](C)(N)CS	36404226	167357084	/nfs/dbraw/zinc/35/70/84/167357084.db2.gz	RIJQKIFTFSSRSH-LURJTMIESA-N	0	0	163.242	0.197	10	30		ACEERN
CCOC(=O)[C@H](C)CC=O	39425191	167357246	/nfs/dbraw/zinc/35/72/46/167357246.db2.gz	OPRPECIXNZNSTF-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
CCOC(=O)[C@@]1(C)C[C@H]1C=O	45793582	167357345	/nfs/dbraw/zinc/35/73/45/167357345.db2.gz	NVPZIAGSXHPNNK-XPUUQOCRSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@H](C)N(C)[C@@H](C)C#N	49955000	167357411	/nfs/dbraw/zinc/35/74/11/167357411.db2.gz	ZCFBBEMNBJOYHR-YUMQZZPRSA-N	0	0	184.239	0.782	10	30		ACEERN
CCOC(=O)[C@H](C)N(CC#N)CC#N	43638477	167357609	/nfs/dbraw/zinc/35/76/09/167357609.db2.gz	DJJYLJUSDUUTAD-QMMMGPOBSA-N	0	0	195.222	0.287	10	30		ACEERN
CCOC(=O)[C@@]1(C=O)C[C@H]1C	39062956	167357757	/nfs/dbraw/zinc/35/77/57/167357757.db2.gz	XENLYBXRLQMEDT-HTRCEHHLSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@H](F)[N+](=O)[O-]	100202217	167358712	/nfs/dbraw/zinc/35/87/12/167358712.db2.gz	SLKHGQVZEQYSTP-GSVOUGTGSA-N	0	0	151.093	0.122	10	30		ACEERN
CCOC(=O)[C@H](N)C(C)(C)S	56708736	167358787	/nfs/dbraw/zinc/35/87/87/167358787.db2.gz	BIGXCCFRDGBPJN-YFKPBYRVSA-N	0	0	177.269	0.585	10	30		ACEERN
CCOC(=O)[C@H](N)CCCC#N	196357115	167358969	/nfs/dbraw/zinc/35/89/69/167358969.db2.gz	AGEZFHXFJVCGHJ-SSDOTTSWSA-N	0	0	170.212	0.571	10	30		ACEERN
CCOC(=O)[C@H](C)N[C@@H](C)C#N	43515470	167359122	/nfs/dbraw/zinc/35/91/22/167359122.db2.gz	PPYNSADKAFQYAN-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
CCOC(=O)[C@H](C)NCC#N	39057901	167359167	/nfs/dbraw/zinc/35/91/67/167359167.db2.gz	DITDYMTYUDGGGF-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
CCOC(=O)[C@H](C=O)CC	5599052	167359252	/nfs/dbraw/zinc/35/92/52/167359252.db2.gz	CAPGOHOZIOVEOQ-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
CCOC(=O)[C@H](C)NCCC#N	39058864	167359282	/nfs/dbraw/zinc/35/92/82/167359282.db2.gz	QJERSMYDZNFZDK-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOC(=O)[C@H](F)C=O	100061917	167359365	/nfs/dbraw/zinc/35/93/65/167359365.db2.gz	QRSCFNPVDJKGGB-SCSAIBSYSA-N	0	0	134.106	0.087	10	30		ACEERN
CCOC(=O)[C@H](C)N[C@H](C)C#N	43515472	167359413	/nfs/dbraw/zinc/35/94/13/167359413.db2.gz	PPYNSADKAFQYAN-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
CCOC(=O)[C@H](C)N[C@@H](C#N)CC	43541178	167359446	/nfs/dbraw/zinc/35/94/46/167359446.db2.gz	NUBKRAMNGXTWEO-JGVFFNPUSA-N	0	0	184.239	0.830	10	30		ACEERN
CCOC(=O)[C@H](C)N[C@H](C#N)CC	43541177	167359529	/nfs/dbraw/zinc/35/95/29/167359529.db2.gz	NUBKRAMNGXTWEO-YUMQZZPRSA-N	0	0	184.239	0.830	10	30		ACEERN
CCOC(=O)[C@H](C=O)CCOC	73739822	167359601	/nfs/dbraw/zinc/35/96/01/167359601.db2.gz	BXQJDQHFSDUOMO-ZETCQYMHSA-N	0	0	174.196	0.401	10	30		ACEERN
CCOC(=O)C(=CO)SC	75545398	167360174	/nfs/dbraw/zinc/36/01/74/167360174.db2.gz	RJGWCWXIRBUKAH-YFKPBYRVSA-N	0	0	162.210	0.480	10	30		ACEERN
CCOC(=O)C1=C(O)C=C(N)C[C@@H]1C	39084431	167361351	/nfs/dbraw/zinc/36/13/51/167361351.db2.gz	UBZBGDGIAXULFV-IMTBSYHQSA-N	0	0	197.234	0.617	10	30		ACEERN
CCOC(=O)[C@H]1CCCN1CC#N	50064107	167362263	/nfs/dbraw/zinc/36/22/63/167362263.db2.gz	CAODHPRYUPMNOG-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
CCOC(=O)[C@H]1C/C(=N\O)CCO1	39083216	167362308	/nfs/dbraw/zinc/36/23/08/167362308.db2.gz	FKFURYVLKSLZAH-WRDFDADTSA-N	0	0	187.195	0.559	10	30		ACEERN
CCOC(=O)[C@H]1CCCN1[C@@H](C)C#N	50064235	167362319	/nfs/dbraw/zinc/36/23/19/167362319.db2.gz	JYTUCFYABHRQAH-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CCOC(=O)C1=C(O)C=C(N)C[C@H]1C	39084427	167362386	/nfs/dbraw/zinc/36/23/86/167362386.db2.gz	UBZBGDGIAXULFV-HZGVNTEJSA-N	0	0	197.234	0.617	10	30		ACEERN
CCOC(=O)[C@H]1CC(=NO)CCO1	255971778	167362510	/nfs/dbraw/zinc/36/25/10/167362510.db2.gz	FKFURYVLKSLZAH-SSDOTTSWSA-N	0	0	187.195	0.559	10	30		ACEERN
CCOC(=O)[C@](C)(N)CS	39058338	167362862	/nfs/dbraw/zinc/36/28/62/167362862.db2.gz	RIJQKIFTFSSRSH-ZCFIWIBFSA-N	0	0	163.242	0.197	10	30		ACEERN
CCOC(=O)[C@H]1COCCC1=NO	256012706	167363078	/nfs/dbraw/zinc/36/30/78/167363078.db2.gz	YCIRMLGEXFDUMG-LURJTMIESA-N	0	0	187.195	0.416	10	30		ACEERN
CCOC(=O)[C@H]1CSC/C1=N\O	39083442	167363144	/nfs/dbraw/zinc/36/31/44/167363144.db2.gz	HUTGEUHFHQALJG-GZNKVARCSA-N	0	0	189.236	0.743	10	30		ACEERN
CCOC(=O)[C@H]1CSC/C1=N/O	100233817	167364678	/nfs/dbraw/zinc/36/46/78/167364678.db2.gz	HUTGEUHFHQALJG-JCVXODEMSA-N	0	0	189.236	0.743	10	30		ACEERN
CCOC(=O)[C@H]1COCC/C1=N/O	100233688	167364965	/nfs/dbraw/zinc/36/49/65/167364965.db2.gz	YCIRMLGEXFDUMG-XFIBDXMASA-N	0	0	187.195	0.416	10	30		ACEERN
CCOC(=O)c1c(C)[nH]c(C#N)c1N	45800801	167365381	/nfs/dbraw/zinc/36/53/81/167365381.db2.gz	WOMVXCALRNFTND-UHFFFAOYSA-N	0	0	193.206	0.954	10	30		ACEERN
CCOC(=O)c1c(C#N)nc(N)n1C	39084038	167365520	/nfs/dbraw/zinc/36/55/20/167365520.db2.gz	NPIZAXRDVQXFRR-UHFFFAOYSA-N	0	0	194.194	0.051	10	30		ACEERN
CCOC(=O)[C@]1(C=O)C[C@@H]1C	39062950	167365563	/nfs/dbraw/zinc/36/55/63/167365563.db2.gz	XENLYBXRLQMEDT-XPUUQOCRSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@]1(CC)CO1	39087520	167365697	/nfs/dbraw/zinc/36/56/97/167365697.db2.gz	VJJPQMCQMIJXIC-ZETCQYMHSA-N	0	0	144.170	0.729	10	30		ACEERN
CCOC(=O)[C@]1(C)CC(=O)C=CN1	139522093	167365701	/nfs/dbraw/zinc/36/57/01/167365701.db2.gz	ZTIPVBOOJUKRJT-VIFPVBQESA-N	0	0	183.207	0.384	10	30		ACEERN
CCOC(=O)[C@]1(C=O)C[C@H]1C	39062954	167365862	/nfs/dbraw/zinc/36/58/62/167365862.db2.gz	XENLYBXRLQMEDT-SVRRBLITSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)[C@]1(C)C[C@@H]1C=O	39062907	167365929	/nfs/dbraw/zinc/36/59/29/167365929.db2.gz	NVPZIAGSXHPNNK-HTRCEHHLSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)c1c(N)cncc1C#N	1705274	167366055	/nfs/dbraw/zinc/36/60/55/167366055.db2.gz	GIVCBJFEDLZHSN-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CCOC(=O)c1[nH]c(N)c(C#N)c1C	88190049	167366181	/nfs/dbraw/zinc/36/61/81/167366181.db2.gz	RAMYFANDVGHRTH-UHFFFAOYSA-N	0	0	193.206	0.954	10	30		ACEERN
CCOC(=O)[C@]1(C)OC12CC2	39088002	167366337	/nfs/dbraw/zinc/36/63/37/167366337.db2.gz	HJRVQVGHLXMQRH-ZETCQYMHSA-N	0	0	156.181	0.871	10	30		ACEERN
CCOC(=O)[C@]1(C#N)NC[C@H]2C[C@H]21	39116324	167366969	/nfs/dbraw/zinc/36/69/69/167366969.db2.gz	COJNDDSFDDXSOZ-ZXFLCMHBSA-N	0	0	180.207	0.051	10	30		ACEERN
CCOC(=O)c1c(C#N)ccn1N	66339181	167367433	/nfs/dbraw/zinc/36/74/33/167367433.db2.gz	HXBZIBQUWPOPNT-UHFFFAOYSA-N	0	0	179.179	0.250	10	30		ACEERN
CCOC(=O)[C@]1(C)C[C@H]1C=O	34596378	167367530	/nfs/dbraw/zinc/36/75/30/167367530.db2.gz	NVPZIAGSXHPNNK-POYBYMJQSA-N	0	0	156.181	0.775	10	30		ACEERN
CCOC(=O)c1cc(C#N)n(C)n1	72190361	167368962	/nfs/dbraw/zinc/36/89/62/167368962.db2.gz	XSOMQQKJUHOLEY-UHFFFAOYSA-N	0	0	179.179	0.468	10	30		ACEERN
CCOC(=O)c1ccc(C=NO)[nH]1	255974887	167370574	/nfs/dbraw/zinc/37/05/74/167370574.db2.gz	GRRKKQVNXJIRDV-UHFFFAOYSA-N	0	0	182.179	1.000	10	30		ACEERN
CCOC(=O)c1cn(C)nc1C#N	34288049	167372367	/nfs/dbraw/zinc/37/23/67/167372367.db2.gz	QKNYVMDCPWVHMB-UHFFFAOYSA-N	0	0	179.179	0.468	10	30		ACEERN
CCOC(=O)c1cncnc1C#N	75567156	167373488	/nfs/dbraw/zinc/37/34/88/167373488.db2.gz	XADKBVMBYQNIDH-UHFFFAOYSA-N	0	0	177.163	0.525	10	30		ACEERN
CCOC(=O)c1cnc(N)nc1C#N	39083830	167373735	/nfs/dbraw/zinc/37/37/35/167373735.db2.gz	YOAPMOJQPRPAAQ-UHFFFAOYSA-N	0	0	192.178	0.107	10	30		ACEERN
CCOC(=O)c1coc(C#N)n1	75847282	167373869	/nfs/dbraw/zinc/37/38/69/167373869.db2.gz	FXOHYCBBKDXHSL-UHFFFAOYSA-N	0	0	166.136	0.723	10	30		ACEERN
CCOC(=O)c1cnc(C#N)nc1N	39083832	167374746	/nfs/dbraw/zinc/37/47/46/167374746.db2.gz	WFJMAJHJVZRNER-UHFFFAOYSA-N	0	0	192.178	0.107	10	30		ACEERN
CCOC(=O)c1nc(N)n(C)c1C#N	39084037	167374845	/nfs/dbraw/zinc/37/48/45/167374845.db2.gz	CIOMRMJPCYZEKP-UHFFFAOYSA-N	0	0	194.194	0.051	10	30		ACEERN
CCOC(C#C[C@H](C)O)OCC	34567408	167376966	/nfs/dbraw/zinc/37/69/66/167376966.db2.gz	NUYIPJRBAIRPDV-QMMMGPOBSA-N	0	0	172.224	0.770	10	30		ACEERN
CCOC(=O)n1ccc(C#N)c1N	39291720	167377111	/nfs/dbraw/zinc/37/71/11/167377111.db2.gz	RWMXNXVEIJWDFU-UHFFFAOYSA-N	0	0	179.179	0.947	10	30		ACEERN
CCOC(C)=NO	242648395	167377228	/nfs/dbraw/zinc/37/72/28/167377228.db2.gz	QWKAVVNRCKPKNM-UHFFFAOYSA-N	0	0	103.121	0.831	10	30		ACEERN
CCOC(C#CCCO)OCC	21988293	167377854	/nfs/dbraw/zinc/37/78/54/167377854.db2.gz	FAJISAKZWPWWOT-UHFFFAOYSA-N	0	0	172.224	0.771	10	30		ACEERN
CCOC(=O)c1nccnc1C#N	82398535	167378014	/nfs/dbraw/zinc/37/80/14/167378014.db2.gz	AFDXCTWSGSLIKT-UHFFFAOYSA-N	0	0	177.163	0.525	10	30		ACEERN
CCOC(C#C[C@@H](C)O)OCC	34567405	167378483	/nfs/dbraw/zinc/37/84/83/167378483.db2.gz	NUYIPJRBAIRPDV-MRVPVSSYSA-N	0	0	172.224	0.770	10	30		ACEERN
CCOC(=O)c1sc(N)nc1C#N	39084373	167378692	/nfs/dbraw/zinc/37/86/92/167378692.db2.gz	STVXIQOBZIKBBF-UHFFFAOYSA-N	0	0	197.219	0.774	10	30		ACEERN
CCOC(=O)c1nn(C)c(N)c1C#N	82822743	167378697	/nfs/dbraw/zinc/37/86/97/167378697.db2.gz	BCQQQKBRESBFCW-UHFFFAOYSA-N	0	0	194.194	0.051	10	30		ACEERN
CCOC1=CC(=O)C1	36437470	167379384	/nfs/dbraw/zinc/37/93/84/167379384.db2.gz	WGEBDBGRIQNRAM-UHFFFAOYSA-N	0	0	112.128	0.880	10	30		ACEERN
CCOC1=CC(=O)C(OCC)=CC1=O	1601642	167379487	/nfs/dbraw/zinc/37/94/87/167379487.db2.gz	XMTVIMLHAWZAAB-UHFFFAOYSA-N	0	0	196.202	0.979	10	30		ACEERN
CCOC1=CC(=O)[C@H](CO)CC1	39119280	167379538	/nfs/dbraw/zinc/37/95/38/167379538.db2.gz	KIFYUXZMJCYVIG-ZETCQYMHSA-N	0	0	170.208	0.878	10	30		ACEERN
CCOC1=CC(=O)COC1	39119259	167380811	/nfs/dbraw/zinc/38/08/11/167380811.db2.gz	VGVWRNDJKYXDCC-UHFFFAOYSA-N	0	0	142.154	0.506	10	30		ACEERN
CCOC1=C(C(C)=O)C(=O)C=CC1=O	103525104	167381125	/nfs/dbraw/zinc/38/11/25/167381125.db2.gz	VPHYBGXYSYWVNC-UHFFFAOYSA-N	0	0	194.186	0.574	10	30		ACEERN
CCOC1=CC(=O)[C@@H](CO)CC1	39119282	167381272	/nfs/dbraw/zinc/38/12/72/167381272.db2.gz	KIFYUXZMJCYVIG-SSDOTTSWSA-N	0	0	170.208	0.878	10	30		ACEERN
CCOC=Nn1nccc1C(=O)OC	255991652	167382390	/nfs/dbraw/zinc/38/23/90/167382390.db2.gz	OCMGUADAXLRPES-UHFFFAOYSA-N	0	0	197.194	0.498	10	30		ACEERN
CCOCC(=O)NCCC#N	48521414	167382475	/nfs/dbraw/zinc/38/24/75/167382475.db2.gz	AVSAHMLYSHQTDZ-UHFFFAOYSA-N	0	0	156.185	0.053	10	30		ACEERN
CCOC1CCN(C[C@@H](N)C#N)CC1	45312963	167382533	/nfs/dbraw/zinc/38/25/33/167382533.db2.gz	LTGNIIYXXZRLOA-VIFPVBQESA-N	0	0	197.282	0.338	10	30		ACEERN
CCOC1CCN(C[C@H](N)C#N)CC1	45312959	167382837	/nfs/dbraw/zinc/38/28/37/167382837.db2.gz	LTGNIIYXXZRLOA-SECBINFHSA-N	0	0	197.282	0.338	10	30		ACEERN
CCOCC(=O)N(CCC#N)C1CC1	42548826	167383041	/nfs/dbraw/zinc/38/30/41/167383041.db2.gz	PKJLBWBZMNESIS-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CCOC=Nc1c(C#N)cnn1C	254699584	167383343	/nfs/dbraw/zinc/38/33/43/167383343.db2.gz	YTJWDKLDTLAAMF-UHFFFAOYSA-N	0	0	178.195	0.988	10	30		ACEERN
CCOC=NC#N	252538287	167383508	/nfs/dbraw/zinc/38/35/08/167383508.db2.gz	MWIGGUZSIJZLJM-UHFFFAOYSA-N	0	0	98.105	0.532	10	30		ACEERN
CCOCC(=O)N[C@H](C)C#N	40350254	167383810	/nfs/dbraw/zinc/38/38/10/167383810.db2.gz	KZYUWAORYYPCFP-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CCOC1CCN(CC=O)CC1	43803393	167383851	/nfs/dbraw/zinc/38/38/51/167383851.db2.gz	RPEGERSJJUHCKD-UHFFFAOYSA-N	0	0	171.240	0.686	10	30		ACEERN
CCOCC=O	5650729	167385536	/nfs/dbraw/zinc/38/55/36/167385536.db2.gz	IAHZBRPNDIVNNR-UHFFFAOYSA-N	0	0	88.106	0.222	10	30		ACEERN
CCOCCCN[C@@H](C)C#N	43514533	167385775	/nfs/dbraw/zinc/38/57/75/167385775.db2.gz	KBFBIALJPSYNCC-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCOCCCN1C[C@H](C#N)CC1=O	11894063	167385809	/nfs/dbraw/zinc/38/58/09/167385809.db2.gz	MQTSUWBOKADTBO-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
CCOCCCN1C[C@@H](C#N)CC1=O	11894059	167385894	/nfs/dbraw/zinc/38/58/94/167385894.db2.gz	MQTSUWBOKADTBO-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CCOCCCC/C(N)=N\O	49580371	167386073	/nfs/dbraw/zinc/38/60/73/167386073.db2.gz	LDEODDONOCMKPZ-UHFFFAOYSA-N	0	0	160.217	0.940	10	30		ACEERN
CCOCCCNCC#N	20054973	167386144	/nfs/dbraw/zinc/38/61/44/167386144.db2.gz	NJYWPYGAMPJSHB-UHFFFAOYSA-N	0	0	142.202	0.526	10	30		ACEERN
CCOCCN(C)[C@H](C)C#N	45143857	167387388	/nfs/dbraw/zinc/38/73/88/167387388.db2.gz	QVDGNSZQKBKJMQ-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
CCOCCNC(=O)[C@@H](C#N)C(C)C	44823424	167387866	/nfs/dbraw/zinc/38/78/66/167387866.db2.gz	RRJGRKHGYHXCFJ-VIFPVBQESA-N	0	0	198.266	0.935	10	30		ACEERN
CCOCCN[C@@H](C#N)CC	43540159	167387940	/nfs/dbraw/zinc/38/79/40/167387940.db2.gz	SRHCEBHQIXBPNY-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCOCCN(C)[C@@H](C)C#N	45143855	167388298	/nfs/dbraw/zinc/38/82/98/167388298.db2.gz	QVDGNSZQKBKJMQ-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
CCOCCNCC#N	36229452	167388321	/nfs/dbraw/zinc/38/83/21/167388321.db2.gz	JVPNUUQLQKFWKR-UHFFFAOYSA-N	0	0	128.175	0.136	10	30		ACEERN
CCOCCNC(=O)[C@H](C#N)C(C)C	44823425	167388496	/nfs/dbraw/zinc/38/84/96/167388496.db2.gz	RRJGRKHGYHXCFJ-SECBINFHSA-N	0	0	198.266	0.935	10	30		ACEERN
CCOCCN(CC)CC#N	45061002	167388502	/nfs/dbraw/zinc/38/85/02/167388502.db2.gz	DFFAOFUDHOLZCC-UHFFFAOYSA-N	0	0	156.229	0.868	10	30		ACEERN
CCOCCNC(=O)[C@H](C)C#N	44823429	167388616	/nfs/dbraw/zinc/38/86/16/167388616.db2.gz	DHZYJFRMTDOKAX-SSDOTTSWSA-N	0	0	170.212	0.299	10	30		ACEERN
CCOCCN(CC)C/C(N)=N/O	59462273	167388658	/nfs/dbraw/zinc/38/86/58/167388658.db2.gz	LFSOHFSWMUVPEU-UHFFFAOYSA-N	0	0	189.259	0.091	10	30		ACEERN
CCOCCN[C@@H](C)C#N	43514935	167389650	/nfs/dbraw/zinc/38/96/50/167389650.db2.gz	UDUOZIHCKPIPLD-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCOCCNCCC#N	35151247	167390291	/nfs/dbraw/zinc/39/02/91/167390291.db2.gz	SUNAXNAMHDHHPQ-UHFFFAOYSA-N	0	0	142.202	0.526	10	30		ACEERN
CCOCCNC(=O)[C@@H](C)C#N	44823428	167390406	/nfs/dbraw/zinc/39/04/06/167390406.db2.gz	DHZYJFRMTDOKAX-ZETCQYMHSA-N	0	0	170.212	0.299	10	30		ACEERN
CCOCCN[C@H](C)C#N	43514936	167390886	/nfs/dbraw/zinc/39/08/86/167390886.db2.gz	UDUOZIHCKPIPLD-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CCOCCN[C@H](C#N)CC	43540158	167390915	/nfs/dbraw/zinc/39/09/15/167390915.db2.gz	SRHCEBHQIXBPNY-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCOCCOCC[C@](C)(N)C#N	45208054	167390964	/nfs/dbraw/zinc/39/09/64/167390964.db2.gz	ARBBKBYOUCTSJB-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
CCOCCOCC/C(N)=N/O	19477347	167391567	/nfs/dbraw/zinc/39/15/67/167391567.db2.gz	ASMDCAJFBBPPBP-UHFFFAOYSA-N	0	0	176.216	0.176	10	30		ACEERN
CCOCCOCC[C@@](C)(N)C#N	45208055	167391657	/nfs/dbraw/zinc/39/16/57/167391657.db2.gz	ARBBKBYOUCTSJB-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
CCOCCOC[C@](C)(C#N)NC	45208033	167391900	/nfs/dbraw/zinc/39/19/00/167391900.db2.gz	NQYAEPNAXHKRDJ-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CCOCCOCC#N	19486508	167391992	/nfs/dbraw/zinc/39/19/92/167391992.db2.gz	OOOBZUUQKOXPAD-UHFFFAOYSA-N	0	0	129.159	0.563	10	30		ACEERN
CCOCCOCCS	39402362	167392188	/nfs/dbraw/zinc/39/21/88/167392188.db2.gz	LIAMZAFGRCLLJR-UHFFFAOYSA-N	0	0	150.243	0.969	10	30		ACEERN
CCOCCOC[C@](C)(N)C#N	45208030	167392386	/nfs/dbraw/zinc/39/23/86/167392386.db2.gz	GHLMDEZGBMRRRT-MRVPVSSYSA-N	0	0	172.228	0.280	10	30		ACEERN
CCOCCOCCC/C(N)=N/O	19432500	167392453	/nfs/dbraw/zinc/39/24/53/167392453.db2.gz	WQLYXFHEDGWQON-UHFFFAOYSA-N	0	0	190.243	0.566	10	30		ACEERN
CCOCCOCCC#N	19426011	167392504	/nfs/dbraw/zinc/39/25/04/167392504.db2.gz	OKZGPYSFZAVQFG-UHFFFAOYSA-N	0	0	143.186	0.953	10	30		ACEERN
CCOCCOC[C@@](C)(C#N)NC	45208032	167392537	/nfs/dbraw/zinc/39/25/37/167392537.db2.gz	NQYAEPNAXHKRDJ-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CCOCCOC[C@@H]1CO1	5334342	167392863	/nfs/dbraw/zinc/39/28/63/167392863.db2.gz	ADTJCNMCEVKJQM-SSDOTTSWSA-N	0	0	146.186	0.438	10	30		ACEERN
CCOCCOC[C@@](C)(N)C#N	45208031	167392901	/nfs/dbraw/zinc/39/29/01/167392901.db2.gz	GHLMDEZGBMRRRT-QMMMGPOBSA-N	0	0	172.228	0.280	10	30		ACEERN
CCOCCOC[C@H]1CO1	5334344	167392974	/nfs/dbraw/zinc/39/29/74/167392974.db2.gz	ADTJCNMCEVKJQM-ZETCQYMHSA-N	0	0	146.186	0.438	10	30		ACEERN
CCOCC[C@H](N)C#N	62444585	167393359	/nfs/dbraw/zinc/39/33/59/167393359.db2.gz	QXYUUEVGNTWKLM-LURJTMIESA-N	0	0	128.175	0.264	10	30		ACEERN
CCOC[C@@H](C)C=O	34334227	167393377	/nfs/dbraw/zinc/39/33/77/167393377.db2.gz	HUBUCNUGDNJBOF-LURJTMIESA-N	0	0	116.160	0.858	10	30		ACEERN
CCOCC[C@](C)(C#N)NC	45209453	167393468	/nfs/dbraw/zinc/39/34/68/167393468.db2.gz	UNJQHLUPHHFETE-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCOC[C@@H](C)NC(=O)[C@H](C)C#N	44828281	167393913	/nfs/dbraw/zinc/39/39/13/167393913.db2.gz	MIBHEUJHYKOYDP-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
CCOC[C@@H](C#N)NC1CC1	45326735	167394239	/nfs/dbraw/zinc/39/42/39/167394239.db2.gz	YXTKIQSRDPZXPO-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
CN(C(=O)CC#N)[C@H]1CCOC1	134693930	343948704	/nfs/dbraw/zinc/94/87/04/343948704.db2.gz	ULDXQHWCACIWIM-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
CCOCC[C@](C)(N)C#N	45209445	167394534	/nfs/dbraw/zinc/39/45/34/167394534.db2.gz	RIXFCXMOQKBSHA-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
CCOCC[C@@H](N)C#N	62444587	167394560	/nfs/dbraw/zinc/39/45/60/167394560.db2.gz	QXYUUEVGNTWKLM-ZCFIWIBFSA-N	0	0	128.175	0.264	10	30		ACEERN
CCOC[C@@H](C)NC(=O)[C@@H](C)C#N	44828278	167394567	/nfs/dbraw/zinc/39/45/67/167394567.db2.gz	MIBHEUJHYKOYDP-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
CCOCC[C@@](C)(N)C#N	45209448	167394573	/nfs/dbraw/zinc/39/45/73/167394573.db2.gz	RIXFCXMOQKBSHA-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
CCOCC[C@@](C)(C#N)NC	45209451	167394804	/nfs/dbraw/zinc/39/48/04/167394804.db2.gz	UNJQHLUPHHFETE-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CCOC[C@@H](C#N)NC(C)C	45326730	167395191	/nfs/dbraw/zinc/39/51/91/167395191.db2.gz	AZESRYPOWDZEPI-MRVPVSSYSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@@H](C)N[C@@H](C)C#N	44723277	167395458	/nfs/dbraw/zinc/39/54/58/167395458.db2.gz	HHBKQPOCSSCQDB-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@@H](C#N)NC	45326719	167395470	/nfs/dbraw/zinc/39/54/70/167395470.db2.gz	VKVVJMBFYSJYKI-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
CCOC[C@@H](O)CC#N	32181770	167396201	/nfs/dbraw/zinc/39/62/01/167396201.db2.gz	XABXEUYXXMHEEF-LURJTMIESA-N	0	0	129.159	0.297	10	30		ACEERN
CCOC[C@H](C#N)NC(C)C	45326732	167396288	/nfs/dbraw/zinc/39/62/88/167396288.db2.gz	AZESRYPOWDZEPI-QMMMGPOBSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@H](C#N)NC	45326721	167396681	/nfs/dbraw/zinc/39/66/81/167396681.db2.gz	VKVVJMBFYSJYKI-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
CCOC[C@H](O)CC#N	32181772	167396807	/nfs/dbraw/zinc/39/68/07/167396807.db2.gz	XABXEUYXXMHEEF-ZCFIWIBFSA-N	0	0	129.159	0.297	10	30		ACEERN
CCOC[C@H](C)OS(C)(=O)=O	34514845	167396808	/nfs/dbraw/zinc/39/68/08/167396808.db2.gz	DVEWXAYIMKBAOJ-LURJTMIESA-N	0	0	182.241	0.388	10	30		ACEERN
CCOC[C@H](C)N[C@@H](C)C#N	44723280	167396813	/nfs/dbraw/zinc/39/68/13/167396813.db2.gz	HHBKQPOCSSCQDB-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@@H](C)OS(C)(=O)=O	34514844	167396871	/nfs/dbraw/zinc/39/68/71/167396871.db2.gz	DVEWXAYIMKBAOJ-ZCFIWIBFSA-N	0	0	182.241	0.388	10	30		ACEERN
CCOC[C@H](C#N)NC1CC1	45326737	167397085	/nfs/dbraw/zinc/39/70/85/167397085.db2.gz	YXTKIQSRDPZXPO-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
CCOC[C@](C)(C#N)NC	45209379	167397204	/nfs/dbraw/zinc/39/72/04/167397204.db2.gz	KKWRMPUQVCGOSE-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CCOC[C@H](C)C=O	34334229	167397393	/nfs/dbraw/zinc/39/73/93/167397393.db2.gz	HUBUCNUGDNJBOF-ZCFIWIBFSA-N	0	0	116.160	0.858	10	30		ACEERN
CCOC[C@@H](C)N[C@H](C)C#N	44723283	167397433	/nfs/dbraw/zinc/39/74/33/167397433.db2.gz	HHBKQPOCSSCQDB-HTQZYQBOSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@@](C)(N)C#N	45209372	167397867	/nfs/dbraw/zinc/39/78/67/167397867.db2.gz	XSLUNJLCPYKQRU-LURJTMIESA-N	0	0	128.175	0.264	10	30		ACEERN
CCOC[C@@](C)(C#N)NC	45209376	167397951	/nfs/dbraw/zinc/39/79/51/167397951.db2.gz	KKWRMPUQVCGOSE-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CCOC[C@H](C)N[C@H](C)C#N	44723286	167398016	/nfs/dbraw/zinc/39/80/16/167398016.db2.gz	HHBKQPOCSSCQDB-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
CCOC[C@H](C)NC(=O)[C@@H](C)C#N	44828279	167398083	/nfs/dbraw/zinc/39/80/83/167398083.db2.gz	MIBHEUJHYKOYDP-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CCOC[C@H](C)NC(=O)[C@H](C)C#N	44828282	167398235	/nfs/dbraw/zinc/39/82/35/167398235.db2.gz	MIBHEUJHYKOYDP-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
CCOC[C@H](C)NCC#N	44724215	167398250	/nfs/dbraw/zinc/39/82/50/167398250.db2.gz	PHKUCEXUEZCDFI-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)[C@@H]1CCOC1	134694003	343948720	/nfs/dbraw/zinc/94/87/20/343948720.db2.gz	QAZWTCPVMVZWPX-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CCO[C@@H]1C=CC(=O)[C@H](C)O1	34317271	167402509	/nfs/dbraw/zinc/40/25/09/167402509.db2.gz	RZZDSHGXUWNGAV-XPUUQOCRSA-N	0	0	156.181	0.893	10	30		ACEERN
C=C1C(C(C)=O)C(=O)N[C@]1(C)OCC	27309797	167405681	/nfs/dbraw/zinc/40/56/81/167405681.db2.gz	AIQFMAVSCVUCNZ-SNVBAGLBSA-N	0	0	197.234	0.774	10	30		ACEERN
CCO[C@H](C=O)[C@@H](C)OC	75537755	167407238	/nfs/dbraw/zinc/40/72/38/167407238.db2.gz	LUZVDVAHRVKYLU-RNFRBKRXSA-N	0	0	146.186	0.625	10	30		ACEERN
CCO[C@H]1C=CN(C(=O)C#N)CC1	100242161	167407244	/nfs/dbraw/zinc/40/72/44/167407244.db2.gz	DTVUDWXPGDMXDJ-QMMMGPOBSA-N	0	0	180.207	0.661	10	30		ACEERN
CCOc1cc(N)cc(C#N)n1	299890004	167415383	/nfs/dbraw/zinc/41/53/83/167415383.db2.gz	SENWUVTXTBOGHQ-UHFFFAOYSA-N	0	0	163.180	0.934	10	30		ACEERN
CCOc1ccnc(OCC=O)n1	39121178	167428306	/nfs/dbraw/zinc/42/83/06/167428306.db2.gz	HIFHEYYHDHORTR-UHFFFAOYSA-N	0	0	182.179	0.453	10	30		ACEERN
CCOc1ncc(C#N)c(N)n1	39426379	167428614	/nfs/dbraw/zinc/42/86/14/167428614.db2.gz	XORHMRDWRHHVEI-UHFFFAOYSA-N	0	0	164.168	0.329	10	30		ACEERN
CCOc1ncccc1/C(N)=N/O	19434920	167428665	/nfs/dbraw/zinc/42/86/65/167428665.db2.gz	MWZHBJGEVFDDKH-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
CCOc1nc(N)c(C#N)s1	75557687	167429318	/nfs/dbraw/zinc/42/93/18/167429318.db2.gz	BHEDEJFCDWPODR-UHFFFAOYSA-N	0	0	169.209	0.996	10	30		ACEERN
CCOc1nc(C)ccc1/C(N)=N/O	43400357	167430233	/nfs/dbraw/zinc/43/02/33/167430233.db2.gz	PGCNFDZYEQDYBO-UHFFFAOYSA-N	0	0	195.222	0.883	10	30		ACEERN
CCS(=O)(=O)N(C)CCC#N	19834014	167431034	/nfs/dbraw/zinc/43/10/34/167431034.db2.gz	AVUZABFZQPPDIQ-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
CCS(=O)(=O)N=C1C=CC(=O)C=C1	3077749	167431866	/nfs/dbraw/zinc/43/18/66/167431866.db2.gz	YSALIFSPTDAWAG-UHFFFAOYSA-N	0	0	199.231	0.472	10	30		ACEERN
CCS(=O)(=O)CCS	38085816	167432594	/nfs/dbraw/zinc/43/25/94/167432594.db2.gz	IPQDVXJPMZCRCP-UHFFFAOYSA-N	0	0	154.256	0.351	10	30		ACEERN
CCS(=O)(=O)c1cncc(C#N)n1	44548313	167433796	/nfs/dbraw/zinc/43/37/96/167433796.db2.gz	UOJPRBULFZMEHJ-UHFFFAOYSA-N	0	0	197.219	0.142	10	30		ACEERN
CCSCn1cnc(C#N)n1	307195082	167435880	/nfs/dbraw/zinc/43/58/80/167435880.db2.gz	QSBGTZHLRARDRB-UHFFFAOYSA-N	0	0	168.225	0.860	10	30		ACEERN
CCS[C@@H](C)/C(N)=N/O	43517215	167436684	/nfs/dbraw/zinc/43/66/84/167436684.db2.gz	YPRRRIPIJXZJKX-BYPYZUCNSA-N	0	0	148.231	0.874	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1cc(C)cn1	43540696	167441632	/nfs/dbraw/zinc/44/16/32/167441632.db2.gz	PJGOCAXMQOHRQO-ZETCQYMHSA-N	0	0	182.227	0.889	10	30		ACEERN
CC[C@@H](C#N)N1CCN(C(C)=O)CC1	43556100	167441891	/nfs/dbraw/zinc/44/18/91/167441891.db2.gz	BTGBFYFWXHLLCQ-JTQLQIEISA-N	0	0	195.266	0.453	10	30		ACEERN
CC[C@@H](C#N)NC[C@@H]1COCCO1	43540652	167441999	/nfs/dbraw/zinc/44/19/99/167441999.db2.gz	JLVPGZVWRWGZHV-DTWKUNHWSA-N	0	0	184.239	0.294	10	30		ACEERN
CC[C@@H](C#N)NCCCO	43539970	167442100	/nfs/dbraw/zinc/44/21/00/167442100.db2.gz	YJIYDMOJDSMXFM-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
CC[C@@H](C#N)NC[C@H]1COCCO1	43540654	167442239	/nfs/dbraw/zinc/44/22/39/167442239.db2.gz	JLVPGZVWRWGZHV-IUCAKERBSA-N	0	0	184.239	0.294	10	30		ACEERN
CC[C@@H](C#N)NC(C)=O	40351425	167442292	/nfs/dbraw/zinc/44/22/92/167442292.db2.gz	OJWULEQQFYNMKW-LURJTMIESA-N	0	0	126.159	0.425	10	30		ACEERN
CC[C@@H](C#N)N1CCOCC1	37357072	167442481	/nfs/dbraw/zinc/44/24/81/167442481.db2.gz	NRJBPAIRCLMRGS-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)C(=O)NC	43540979	167442711	/nfs/dbraw/zinc/44/27/11/167442711.db2.gz	HMRAESMCURFFDT-RQJHMYQMSA-N	0	0	169.228	0.013	10	30		ACEERN
CC[C@@H](C#N)NCC(=O)NC(C)C	43540134	167442854	/nfs/dbraw/zinc/44/28/54/167442854.db2.gz	KCUPNQMQYQQVIA-QMMMGPOBSA-N	0	0	183.255	0.403	10	30		ACEERN
CC[C@@H](C#N)NCC(=O)OC	43539074	167443168	/nfs/dbraw/zinc/44/31/68/167443168.db2.gz	MNCWOTHNESCVAU-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
CC[C@@H](C#N)N1CCC(O)CC1	43556114	167443487	/nfs/dbraw/zinc/44/34/87/167443487.db2.gz	POMCMWDHRDPFPA-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)COC	43539124	167443586	/nfs/dbraw/zinc/44/35/86/167443586.db2.gz	LIVNFXKAWUPYMA-YUMQZZPRSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)c1nncn1C	50418452	167443594	/nfs/dbraw/zinc/44/35/94/167443594.db2.gz	IFILBGOUECIDCD-YUMQZZPRSA-N	0	0	193.254	0.768	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)[C@@H]1CCOC1	134694027	343948745	/nfs/dbraw/zinc/94/87/45/343948745.db2.gz	QAZWTCPVMVZWPX-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)C(=O)N(C)C	43540997	167443805	/nfs/dbraw/zinc/44/38/05/167443805.db2.gz	ZUKVKNROTMJDGF-YUMQZZPRSA-N	0	0	183.255	0.355	10	30		ACEERN
CC[C@@H](C#N)NC(C)(C)C(N)=O	43540831	167443832	/nfs/dbraw/zinc/44/38/32/167443832.db2.gz	SSJOGAKLIXJJNP-LURJTMIESA-N	0	0	169.228	0.142	10	30		ACEERN
CC[C@@H](C#N)NCCCC(N)=O	43540286	167444048	/nfs/dbraw/zinc/44/40/48/167444048.db2.gz	HAFZTQGHXYBANK-ZETCQYMHSA-N	0	0	169.228	0.144	10	30		ACEERN
CC[C@@H](C(=O)C=CN(C)C)C(=O)OC	72416185	167444375	/nfs/dbraw/zinc/44/43/75/167444375.db2.gz	SJVULWKMPRAXRY-CZEYKFRCSA-N	0	0	199.250	0.830	10	30		ACEERN
CC[C@@H](C#N)N[C@H](CC)CO	43539921	167444811	/nfs/dbraw/zinc/44/48/11/167444811.db2.gz	NHYUTHSFBIWOSO-JGVFFNPUSA-N	0	0	156.229	0.649	10	30		ACEERN
CC[C@@H](C#N)[C@H](C)O	75518528	167444924	/nfs/dbraw/zinc/44/49/24/167444924.db2.gz	MKLDCYVWGCYGDL-WDSKDSINSA-N	0	0	113.160	0.917	10	30		ACEERN
CC[C@@H](C#N)[C@@H](C)O	75518521	167446242	/nfs/dbraw/zinc/44/62/42/167446242.db2.gz	MKLDCYVWGCYGDL-RITPCOANSA-N	0	0	113.160	0.917	10	30		ACEERN
CC[C@@H](C)[NH2+][C@H](CS)C(=O)[O-]	60310303	167478824	/nfs/dbraw/zinc/47/88/24/167478824.db2.gz	KSUIQWYMBPYNDQ-PHDIDXHHSA-N	0	0	177.269	0.758	10	30		ACEERN
CC[C@@H](C)OC[C@H](C#N)NC	45330807	167481660	/nfs/dbraw/zinc/48/16/60/167481660.db2.gz	KYENNKIZQKOQBT-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@@H](C)[C@@H](C#N)C(N)=O	1639651	167485834	/nfs/dbraw/zinc/48/58/34/167485834.db2.gz	WHCGHUWFIJPVID-PHDIDXHHSA-N	0	0	140.186	0.658	10	30		ACEERN
CC[C@@H](C=O)CC=O	5925562	167497848	/nfs/dbraw/zinc/49/78/48/167497848.db2.gz	FYQMMABWOLQJEQ-ZCFIWIBFSA-N	0	0	114.144	0.801	10	30		ACEERN
CC[C@@H](C=O)OC(C)=O	39375528	167498779	/nfs/dbraw/zinc/49/87/79/167498779.db2.gz	IYOJOSWOUUPBRK-LURJTMIESA-N	0	0	130.143	0.527	10	30		ACEERN
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CC[C@@H](CC#N)N(C)CC(=O)OC	50047849	167499957	/nfs/dbraw/zinc/49/99/57/167499957.db2.gz	UFHVINZUBIYPAY-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CC[C@@H](CO)N[C@@H](C#N)CC	43539922	167512874	/nfs/dbraw/zinc/51/28/74/167512874.db2.gz	NHYUTHSFBIWOSO-SFYZADRCSA-N	0	0	156.229	0.649	10	30		ACEERN
CC[C@@H](O)C#C[C@H](C)O	33506762	167534331	/nfs/dbraw/zinc/53/43/31/167534331.db2.gz	DTVARWVRNUFXLQ-NKWVEPMBSA-N	0	0	128.171	0.142	10	30		ACEERN
CC[C@@H]1COCCN1C[C@@H](C#N)NC	45311980	167564588	/nfs/dbraw/zinc/56/45/88/167564588.db2.gz	NFEWHTCLPGQCAY-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CC[C@@](C)(C#N)N1C(=O)COCC1=O	41044303	167572561	/nfs/dbraw/zinc/57/25/61/167572561.db2.gz	FTXSIIISEOCAEB-VIFPVBQESA-N	0	0	196.206	0.064	10	30		ACEERN
CC[C@@H]1O[C@@H](OC)C[C@H]1C=O	39063249	167573417	/nfs/dbraw/zinc/57/34/17/167573417.db2.gz	PMVWOFWTXYVDEV-BIIVOSGPSA-N	0	0	158.197	0.973	10	30		ACEERN
CC[C@@]1(C)NC(=O)N(CC#N)C1=O	19441394	167582008	/nfs/dbraw/zinc/58/20/08/167582008.db2.gz	IENXUNUAZIVCND-MRVPVSSYSA-N	0	0	181.195	0.230	10	30		ACEERN
CC[C@H](/C(N)=N/O)n1nc(C)nc1C	43540738	167583334	/nfs/dbraw/zinc/58/33/34/167583334.db2.gz	ZMHWYBHGPRJHCK-SSDOTTSWSA-N	0	0	197.242	0.592	10	30		ACEERN
CC[C@@]1(O)CC(=O)C2=C1C=CN[C@@H]2F	39112631	167583384	/nfs/dbraw/zinc/58/33/84/167583384.db2.gz	HDCZTPXJKRFTPW-VHSXEESVSA-N	0	0	197.209	0.809	10	30		ACEERN
CC[C@@]1(C)OC(=N)C=C1NCCCO	256002285	167584520	/nfs/dbraw/zinc/58/45/20/167584520.db2.gz	SSQPWVUPDKSZNS-BKLZJWBFSA-N	0	0	198.266	0.809	10	30		ACEERN
CC[C@@]1(C)OC(N)=CC1=O	45817166	167584819	/nfs/dbraw/zinc/58/48/19/167584819.db2.gz	GJINYDIBFNNTIK-SSDOTTSWSA-N	0	0	141.170	0.555	10	30		ACEERN
CC[C@H](C#N)NCCn1cccn1	43540944	167585793	/nfs/dbraw/zinc/58/57/93/167585793.db2.gz	GYJCPVOKQWKKOQ-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
CC[C@H](C#N)C(=O)OC	32214485	167585999	/nfs/dbraw/zinc/58/59/99/167585999.db2.gz	DZTZUXKILWFDMG-RXMQYKEDSA-N	0	0	127.143	0.709	10	30		ACEERN
CC[C@H](C#N)N(C)C(C)=O	77260256	167586279	/nfs/dbraw/zinc/58/62/79/167586279.db2.gz	AFTNVZZTKHYZHV-SSDOTTSWSA-N	0	0	140.186	0.767	10	30		ACEERN
CC[C@H](C#N)NCCC(=O)OC	43540431	167586414	/nfs/dbraw/zinc/58/64/14/167586414.db2.gz	MRNLCDVQAJWAMC-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CC[C@H](C#N)N1CCC(O)CC1	43556116	167586728	/nfs/dbraw/zinc/58/67/28/167586728.db2.gz	POMCMWDHRDPFPA-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@H](C#N)NCCOCCOC	44725022	167586744	/nfs/dbraw/zinc/58/67/44/167586744.db2.gz	KJESPRFANLAIAY-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CC[C@H](C#N)N1C(=O)C=C(C)C1=O	40365870	167586818	/nfs/dbraw/zinc/58/68/18/167586818.db2.gz	NMZGEWNTZTVDBQ-SSDOTTSWSA-N	0	0	178.191	0.604	10	30		ACEERN
CC[C@H](C#N)N1C(=O)C[C@@H](C)C1=O	40365916	167587359	/nfs/dbraw/zinc/58/73/59/167587359.db2.gz	GEWZAOOROSRXTB-RNFRBKRXSA-N	0	0	180.207	0.684	10	30		ACEERN
CC[C@H](C#N)N1CCOCC1	37357075	167587623	/nfs/dbraw/zinc/58/76/23/167587623.db2.gz	NRJBPAIRCLMRGS-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
CC[C@H](C#N)CC(=O)NC	76579646	167587842	/nfs/dbraw/zinc/58/78/42/167587842.db2.gz	LSROAEWCPJDLHD-LURJTMIESA-N	0	0	140.186	0.672	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@@H]1C(=O)OC	50048592	167587853	/nfs/dbraw/zinc/58/78/53/167587853.db2.gz	NHVKIMGXSUHAIT-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CC[C@H](C#N)SC[C@@H]([NH3+])C(=O)[O-]	43542897	167588089	/nfs/dbraw/zinc/58/80/89/167588089.db2.gz	REROWMXBVKIBOS-PHDIDXHHSA-N	0	0	188.252	0.434	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)C(=O)OC	43541168	167588214	/nfs/dbraw/zinc/58/82/14/167588214.db2.gz	UQMKXOKSESOHSI-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)COC	43539125	167588233	/nfs/dbraw/zinc/58/82/33/167588233.db2.gz	LIVNFXKAWUPYMA-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)CO	43539961	167589756	/nfs/dbraw/zinc/58/97/56/167589756.db2.gz	HPOMLAGXCLYMJD-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
CC[C@H](C)NC(=O)CN(C)[C@@H](C)C#N	45143964	167610301	/nfs/dbraw/zinc/61/03/01/167610301.db2.gz	IBGAMLCGKJTHJV-IUCAKERBSA-N	0	0	197.282	0.745	10	30		ACEERN
CC[C@H](C)NC(=O)CCN[C@@H](C)C#N	43515113	167610749	/nfs/dbraw/zinc/61/07/49/167610749.db2.gz	GAQWHCRMBYVQET-IUCAKERBSA-N	0	0	197.282	0.793	10	30		ACEERN
CC[C@H](C)[NH2+][C@H](CS)C(=O)[O-]	60310306	167619780	/nfs/dbraw/zinc/61/97/80/167619780.db2.gz	KSUIQWYMBPYNDQ-NTSWFWBYSA-N	0	0	177.269	0.758	10	30		ACEERN
CC[C@H](C)OCC/C(N)=N/O	48264837	167620409	/nfs/dbraw/zinc/62/04/09/167620409.db2.gz	DJMSSXMDFMFZNM-LURJTMIESA-N	0	0	160.217	0.938	10	30		ACEERN
CC[C@H](C)OC/C(N)=N/O	48264825	167620977	/nfs/dbraw/zinc/62/09/77/167620977.db2.gz	JBCINNQAJNEHGN-YFKPBYRVSA-N	0	0	146.190	0.548	10	30		ACEERN
CC[C@H](C)c1c(N)[nH]oc1=O	2043992	167629532	/nfs/dbraw/zinc/62/95/32/167629532.db2.gz	RFBMKIGGRMWUST-WHFBIAKZSA-N	0	0	156.185	0.478	10	30		ACEERN
CC[C@H](C=O)CC(=O)OC	38220229	167635653	/nfs/dbraw/zinc/63/56/53/167635653.db2.gz	KHJXZEQLODIMJX-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
CC[C@H](C=O)N1CCOCC1	75543087	167637466	/nfs/dbraw/zinc/63/74/66/167637466.db2.gz	YVWYQRLLUSZQNG-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
CC[C@H](CC#N)N[C@H]1CCCNC1=O	50396075	167640266	/nfs/dbraw/zinc/64/02/66/167640266.db2.gz	PUWSVYXDOXSJGI-BDAKNGLRSA-N	0	0	195.266	0.547	10	30		ACEERN
CC[C@H](CO)CC#N	75518478	167644983	/nfs/dbraw/zinc/64/49/83/167644983.db2.gz	YIZMYWLRVCSEQD-LURJTMIESA-N	0	0	113.160	0.919	10	30		ACEERN
CC[C@H](O)C#C[C@H](C)O	33506763	167664635	/nfs/dbraw/zinc/66/46/35/167664635.db2.gz	DTVARWVRNUFXLQ-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
CC[C@H](O)CN(C)[C@@H](C)C#N	45144249	167664758	/nfs/dbraw/zinc/66/47/58/167664758.db2.gz	GHZPJEQULVPQKQ-YUMQZZPRSA-N	0	0	156.229	0.601	10	30		ACEERN
CC[C@H](O)CCC=O	5922874	167665395	/nfs/dbraw/zinc/66/53/95/167665395.db2.gz	HAPLZPWSLJPZBM-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
CC[C@H](S)C=O	39193453	167673593	/nfs/dbraw/zinc/67/35/93/167673593.db2.gz	AKLOIDCXSWPTQW-BYPYZUCNSA-N	0	0	104.174	0.894	10	30		ACEERN
CC[C@H]1C(=O)OC[C@H]1C=O	39061067	167674774	/nfs/dbraw/zinc/67/47/74/167674774.db2.gz	VRYBCPBNYDECBZ-PHDIDXHHSA-N	0	0	142.154	0.385	10	30		ACEERN
CC[C@H]1CN(CC=O)CCO1	43803312	167690899	/nfs/dbraw/zinc/69/08/99/167690899.db2.gz	INZPVTBMTCJUPZ-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
CC[C@H]1CN(C[C@@H](C#N)NC)CCO1	45310679	167693859	/nfs/dbraw/zinc/69/38/59/167693859.db2.gz	CLDYHJBHAVFZSU-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
CC[C@H]1COCCN1CC#N	36326341	167695046	/nfs/dbraw/zinc/69/50/46/167695046.db2.gz	DJRZEISPPJTVMM-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CC[C@H]1NC(=O)N(CCCC#N)C1=O	57849838	167698164	/nfs/dbraw/zinc/69/81/64/167698164.db2.gz	XNKUFESMNPZHDY-SSDOTTSWSA-N	0	0	195.222	0.621	10	30		ACEERN
CC[C@](C)(C#N)NC(C)=O	42352937	167702212	/nfs/dbraw/zinc/70/22/12/167702212.db2.gz	BZLHCJYGSOJMJX-SSDOTTSWSA-N	0	0	140.186	0.815	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)C=CC1=O	40366053	167702595	/nfs/dbraw/zinc/70/25/95/167702595.db2.gz	YNPAOCFBSDRGOE-SECBINFHSA-N	0	0	178.191	0.604	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)[C@H]2C[C@H]2C1=O	40366083	167704000	/nfs/dbraw/zinc/70/40/00/167704000.db2.gz	XXUBFJPLDFUOOR-MATHAZKKSA-N	0	0	192.218	0.684	10	30		ACEERN
CC[C@](C=O)(CO)COC	34072019	167708729	/nfs/dbraw/zinc/70/87/29/167708729.db2.gz	ZQFMZIQSKBRURP-ZETCQYMHSA-N	0	0	146.186	0.220	10	30		ACEERN
CC[C@]1(C)OC[C@@H](C=O)O1	39061366	167710557	/nfs/dbraw/zinc/71/05/57/167710557.db2.gz	CFEVQRFBAGNEDM-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
CC[C@]1(O)CC(=O)C2=C1C=CN[C@H]2F	39112632	167713332	/nfs/dbraw/zinc/71/33/32/167713332.db2.gz	HDCZTPXJKRFTPW-ZJUUUORDSA-N	0	0	197.209	0.809	10	30		ACEERN
CCc1ccc(/C(N)=N/O)o1	51722216	167731651	/nfs/dbraw/zinc/73/16/51/167731651.db2.gz	FNEWINDTWLCQIS-UHFFFAOYSA-N	0	0	154.169	0.937	10	30		ACEERN
CCc1ccc(C(=O)N=C(N)N)o1	33829222	167732053	/nfs/dbraw/zinc/73/20/53/167732053.db2.gz	XNBXOOHMNZQKJE-UHFFFAOYSA-N	0	0	181.195	0.256	10	30		ACEERN
CCc1nc(C)nc(N)c1C#N	95756184	167766059	/nfs/dbraw/zinc/76/60/59/167766059.db2.gz	JGDLMVUAPKUNOH-UHFFFAOYSA-N	0	0	162.196	0.801	10	30		ACEERN
CCc1nccn1CC=O	43803639	167781479	/nfs/dbraw/zinc/78/14/79/167781479.db2.gz	RVVKLDIYBCTNRW-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
CCc1nnc(SCC=O)o1	19779430	167785460	/nfs/dbraw/zinc/78/54/60/167785460.db2.gz	UFVXINUYUQSNCX-UHFFFAOYSA-N	0	0	172.209	0.923	10	30		ACEERN
CCc1nnc(CC#N)nc1N(C)C	26471922	167787780	/nfs/dbraw/zinc/78/77/80/167787780.db2.gz	LDUZMSBYBWZICW-UHFFFAOYSA-N	0	0	191.238	0.566	10	30		ACEERN
CCn1cc(C#N)c(=O)nc1C	253579084	167797872	/nfs/dbraw/zinc/79/78/72/167797872.db2.gz	ZEDCCLHZUHRXJZ-UHFFFAOYSA-N	0	0	163.180	0.443	10	30		ACEERN
CCn1cc(CN(C)CC#N)cn1	50539874	167799717	/nfs/dbraw/zinc/79/97/17/167799717.db2.gz	ASEIFVDXWAQSPR-UHFFFAOYSA-N	0	0	178.239	0.858	10	30		ACEERN
CCn1nnc(C#N)c1C	62297011	167810622	/nfs/dbraw/zinc/81/06/22/167810622.db2.gz	JBHTZFROHLUHFI-UHFFFAOYSA-N	0	0	136.158	0.478	10	30		ACEERN
CN(C(=O)[C@H]1CCCO1)C(C)(C)C#N	57489970	167816998	/nfs/dbraw/zinc/81/69/98/167816998.db2.gz	RXPJSFPHDCDCRA-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
CN(C)/C=N\N=C/N(C)C	100009805	167819669	/nfs/dbraw/zinc/81/96/69/167819669.db2.gz	AYTAYKXVFZPRAF-SFECMWDFSA-N	0	0	142.206	0.081	10	30		ACEERN
CN(C)C(=S)CC#N	39077690	167828927	/nfs/dbraw/zinc/82/89/27/167828927.db2.gz	OYPOBZYKPPXFEK-UHFFFAOYSA-N	0	0	128.200	0.789	10	30		ACEERN
CN(C)C(=S)SC[C@H]1CO1	5688752	167829526	/nfs/dbraw/zinc/82/95/26/167829526.db2.gz	YTYPOCZNMHMIIB-RXMQYKEDSA-N	0	0	177.294	0.965	10	30		ACEERN
CN(C)[C@@H]1C=C[C@H](C=O)O1	39061002	167850428	/nfs/dbraw/zinc/85/04/28/167850428.db2.gz	TYNWXFZINUXJPS-RQJHMYQMSA-N	0	0	141.170	0.028	10	30		ACEERN
CN(C)[C@H]1C=C[C@@H](C=O)O1	39061007	167852371	/nfs/dbraw/zinc/85/23/71/167852371.db2.gz	TYNWXFZINUXJPS-NKWVEPMBSA-N	0	0	141.170	0.028	10	30		ACEERN
CN(C)[C@H](C#N)c1cnn(C)c1	37354962	167852724	/nfs/dbraw/zinc/85/27/24/167852724.db2.gz	WBFFHDCMNDAEAL-MRVPVSSYSA-N	0	0	164.212	0.546	10	30		ACEERN
CN(C)c1cc(C#N)ncn1	45787271	167854528	/nfs/dbraw/zinc/85/45/28/167854528.db2.gz	BRWRTFOLUBQOQU-UHFFFAOYSA-N	0	0	148.169	0.414	10	30		ACEERN
CN(C)c1cc[n+](CC(=O)[O-])cc1	32603319	167854735	/nfs/dbraw/zinc/85/47/35/167854735.db2.gz	HKXXFTVOYVMEKB-UHFFFAOYSA-O	0	0	181.215	0.125	10	30		ACEERN
CN(C/C(N)=N/O)c1ccccc1	19427809	167862371	/nfs/dbraw/zinc/86/23/71/167862371.db2.gz	KEBMIUWHGZUHLV-UHFFFAOYSA-N	0	0	179.223	0.869	10	30		ACEERN
CN(CC#N)CC(C)(C)O	45059958	167862816	/nfs/dbraw/zinc/86/28/16/167862816.db2.gz	AOZOMIKXTOKSJU-UHFFFAOYSA-N	0	0	142.202	0.213	10	30		ACEERN
CN(CC#N)C(=O)c1cccc(O)c1	45049095	167862867	/nfs/dbraw/zinc/86/28/67/167862867.db2.gz	BJKGPGZCUYQVTI-UHFFFAOYSA-N	0	0	190.202	0.988	10	30		ACEERN
CN(C=O)CCC[C@@H]1CO1	104833981	167862962	/nfs/dbraw/zinc/86/29/62/167862962.db2.gz	JODNVXIUIAIPIQ-SSDOTTSWSA-N	0	0	143.186	0.254	10	30		ACEERN
CN(CC#N)C(=O)CC(F)(F)F	45049202	167863223	/nfs/dbraw/zinc/86/32/23/167863223.db2.gz	ANEJCFWSANBRMT-UHFFFAOYSA-N	0	0	180.129	0.921	10	30		ACEERN
CN(C=O)C/C=C\CS	39079467	167863577	/nfs/dbraw/zinc/86/35/77/167863577.db2.gz	ZOMRZZPDGPWFOW-IHWYPQMZSA-N	0	0	145.227	0.561	10	30		ACEERN
CN(CC#N)[C@@H]1CCN(C2CC2)C1=O	334695014	167863660	/nfs/dbraw/zinc/86/36/60/167863660.db2.gz	CZWXCFJQVGLQAL-SECBINFHSA-N	0	0	193.250	0.205	10	30		ACEERN
CN(CC#N)[C@H]1CCN(C2CC2)C1=O	334695015	167863686	/nfs/dbraw/zinc/86/36/86/167863686.db2.gz	CZWXCFJQVGLQAL-VIFPVBQESA-N	0	0	193.250	0.205	10	30		ACEERN
CN(CC#N)[C@H]1CCCC1=O	75539617	167863771	/nfs/dbraw/zinc/86/37/71/167863771.db2.gz	IWJUVYHHVPIBSI-ZETCQYMHSA-N	0	0	152.197	0.563	10	30		ACEERN
CN(CC#N)C(=O)NC(C)(C)C	45049524	167864049	/nfs/dbraw/zinc/86/40/49/167864049.db2.gz	MHAQXKNFRLZWCU-UHFFFAOYSA-N	0	0	169.228	0.950	10	30		ACEERN
CN(CC#N)C(=O)C1CCC1	45049085	167864121	/nfs/dbraw/zinc/86/41/21/167864121.db2.gz	FNMHKWRPBIZXSD-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
CN(CC#N)[C@@H]1CCCCC1=O	75547433	167864165	/nfs/dbraw/zinc/86/41/65/167864165.db2.gz	KELQPKPCFYENPH-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
CN(CC#N)C(=O)c1ccncc1	45049101	167864292	/nfs/dbraw/zinc/86/42/92/167864292.db2.gz	FWJAJWAPJDDDGP-UHFFFAOYSA-N	0	0	175.191	0.677	10	30		ACEERN
CN(CC(F)(F)F)C[C@@](C)(N)C#N	45176579	167865461	/nfs/dbraw/zinc/86/54/61/167865461.db2.gz	WYLDRDOEBVBCOP-LURJTMIESA-N	0	0	195.188	0.721	10	30		ACEERN
CN(CC/C(N)=N/O)CC(F)(F)F	19834067	167867761	/nfs/dbraw/zinc/86/77/61/167867761.db2.gz	XJXARPRPMDCGCE-UHFFFAOYSA-N	0	0	199.176	0.617	10	30		ACEERN
CN(CC=O)C(=O)C(C)(C)C	19679311	167870167	/nfs/dbraw/zinc/87/01/67/167870167.db2.gz	GXFNPTHJZHJHEX-UHFFFAOYSA-N	0	0	157.213	0.690	10	30		ACEERN
CN(CC=O)CCC#N	50132712	167871249	/nfs/dbraw/zinc/87/12/49/167871249.db2.gz	DVOSSNQHRRVSRN-UHFFFAOYSA-N	0	0	126.159	0.031	10	30		ACEERN
CN(CCC#N)C(=O)c1cc(N)c[nH]1	36862277	167873600	/nfs/dbraw/zinc/87/36/00/167873600.db2.gz	BQLNJZMFWJTBTL-UHFFFAOYSA-N	0	0	192.222	0.583	10	30		ACEERN
CN(CCC#N)[C@H]1CCCC1=O	50132655	167874167	/nfs/dbraw/zinc/87/41/67/167874167.db2.gz	YEGQBKRFJWZCEB-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
CN(C[C@H](N)C#N)C[C@@H]1CCCCO1	45314280	167886848	/nfs/dbraw/zinc/88/68/48/167886848.db2.gz	VXAARLUBACIJFT-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
CN(N)CC(C)(C)S	39278065	167891719	/nfs/dbraw/zinc/89/17/19/167891719.db2.gz	YQPCQZXBHKQSSU-UHFFFAOYSA-N	0	0	134.248	0.500	10	30		ACEERN
CNC(=NN)c1scnc1C	42035182	167892404	/nfs/dbraw/zinc/89/24/04/167892404.db2.gz	VYWJFPHPVSJCGK-UHFFFAOYSA-N	0	0	170.241	0.291	10	30		ACEERN
CNC(=CC(C)=O)N(C)C	33840959	167892626	/nfs/dbraw/zinc/89/26/26/167892626.db2.gz	FEYBJKWMVHCSRG-FNORWQNLSA-N	0	0	142.202	0.198	10	30		ACEERN
CNC(=NN)c1occc1C	42035164	167893227	/nfs/dbraw/zinc/89/32/27/167893227.db2.gz	YUYNKLJMGQYPFT-UHFFFAOYSA-N	0	0	153.185	0.428	10	30		ACEERN
CNC(=NN)c1ccc(C)o1	42035361	167893685	/nfs/dbraw/zinc/89/36/85/167893685.db2.gz	NFYYGOWEEUKHOZ-UHFFFAOYSA-N	0	0	153.185	0.428	10	30		ACEERN
CN(OC(=O)C1CCOCC1)C1CC1	104830755	167893690	/nfs/dbraw/zinc/89/36/90/167893690.db2.gz	AEWKJGWMTUZCMB-UHFFFAOYSA-N	0	0	199.250	0.965	10	30		ACEERN
CNC=CC(=O)C(F)(F)F	100294257	167894521	/nfs/dbraw/zinc/89/45/21/167894521.db2.gz	KZDZWARFROOLHN-IHWYPQMZSA-N	0	0	153.103	0.851	10	30		ACEERN
CN1C(F)(F)C=C[C@@]1(F)C=O	39088230	167898225	/nfs/dbraw/zinc/89/82/25/167898225.db2.gz	UQUBOEURLWHPBA-YFKPBYRVSA-N	0	0	165.114	0.946	10	30		ACEERN
CN1C(C#CC2CC2)N1C	39049185	167898260	/nfs/dbraw/zinc/89/82/60/167898260.db2.gz	YSPFPVRBKWJKHC-UHFFFAOYSA-N	0	0	136.198	0.518	10	30		ACEERN
CN1CC(=O)N(CC(C)(C)C#N)C1=O	334179250	167899663	/nfs/dbraw/zinc/89/96/63/167899663.db2.gz	FAQPEEZSDRVAAH-UHFFFAOYSA-N	0	0	195.222	0.430	10	30		ACEERN
CN1CCC[C@H](C=O)C1=O	39060909	167910343	/nfs/dbraw/zinc/91/03/43/167910343.db2.gz	UTUSLZOMFGRGTB-ZCFIWIBFSA-N	0	0	141.170	0.054	10	30		ACEERN
CN1CCN(C(=O)CCC#N)CC1	49805714	167910820	/nfs/dbraw/zinc/91/08/20/167910820.db2.gz	IINKSCRLYFNFNV-UHFFFAOYSA-N	0	0	181.239	0.064	10	30		ACEERN
CN1CC[C@@H](N(C)CCC#N)C1=O	70583518	167926086	/nfs/dbraw/zinc/92/60/86/167926086.db2.gz	DUWJZXZAAIVXOA-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CN1CC[C@@](C#N)(NC2CC2)C1	61990856	167927621	/nfs/dbraw/zinc/92/76/21/167927621.db2.gz	DAGXYXLJHKGNFK-VIFPVBQESA-N	0	0	165.240	0.336	10	30		ACEERN
CN1[C@](C)(C#N)CC[C@@]1(C)C(N)=O	39116514	167946661	/nfs/dbraw/zinc/94/66/61/167946661.db2.gz	IXCYBZCNYMLAJA-IUCAKERBSA-N	0	0	181.239	0.238	10	30		ACEERN
CN1[C@](C)(C(N)=O)CC[C@]1(C)C#N	39116512	167947450	/nfs/dbraw/zinc/94/74/50/167947450.db2.gz	IXCYBZCNYMLAJA-BDAKNGLRSA-N	0	0	181.239	0.238	10	30		ACEERN
CNC(=O)C(=Nc1ccccc1)NO	196013866	167949143	/nfs/dbraw/zinc/94/91/43/167949143.db2.gz	KEPRSMZSLMMXKA-UHFFFAOYSA-N	0	0	193.206	0.441	10	30		ACEERN
CNC(=O)CCC#N	49804380	167951208	/nfs/dbraw/zinc/95/12/08/167951208.db2.gz	KXDDPEPFAMBAMO-UHFFFAOYSA-N	0	0	112.132	0.036	10	30		ACEERN
CNC(=O)CNc1ccc(C#N)cc1	20053205	167958160	/nfs/dbraw/zinc/95/81/60/167958160.db2.gz	DURYUYJGLURYIC-UHFFFAOYSA-N	0	0	189.218	0.716	10	30		ACEERN
CNC(=O)C[C@H](C#N)c1ccncc1	76581353	167958647	/nfs/dbraw/zinc/95/86/47/167958647.db2.gz	WRJPGVSHZVPNGB-SECBINFHSA-N	0	0	189.218	0.825	10	30		ACEERN
CNC(=O)CNc1ccccc1C#N	20051323	167958887	/nfs/dbraw/zinc/95/88/87/167958887.db2.gz	YJEMWKPQERQTLG-UHFFFAOYSA-N	0	0	189.218	0.716	10	30		ACEERN
CNC(=O)[C@@H](C)CS	39389454	167967308	/nfs/dbraw/zinc/96/73/08/167967308.db2.gz	ZHMCAKDNKHCALC-BYPYZUCNSA-N	0	0	133.216	0.298	10	30		ACEERN
CNC(=O)c1cc(C#N)cs1	306434570	167973535	/nfs/dbraw/zinc/97/35/35/167973535.db2.gz	AQSNGRWZYUATFU-UHFFFAOYSA-N	0	0	166.205	0.979	10	30		ACEERN
CNC(=O)[C@H]1CCCN1[C@@H](C)C#N	43522227	167973552	/nfs/dbraw/zinc/97/35/52/167973552.db2.gz	VKSUROIPLGTSHR-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CNC(=O)c1cccc(O)c1C#N	95722241	167975261	/nfs/dbraw/zinc/97/52/61/167975261.db2.gz	HZOPIDMNKOXGKK-UHFFFAOYSA-N	0	0	176.175	0.623	10	30		ACEERN
CNC(=O)c1ccc(C#CCO)cc1	37473155	167975589	/nfs/dbraw/zinc/97/55/89/167975589.db2.gz	IJSISILCIWPTBW-UHFFFAOYSA-N	0	0	189.214	0.390	10	30		ACEERN
CNC(=O)c1ccc(C#N)nc1	39065534	167976308	/nfs/dbraw/zinc/97/63/08/167976308.db2.gz	WLSMWRGZOZRSOI-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
CNC(=O)c1cccc(/C(N)=N/O)c1	34975355	167976352	/nfs/dbraw/zinc/97/63/52/167976352.db2.gz	XPXZZUPUBFYZOT-UHFFFAOYSA-N	0	0	193.206	0.141	10	30		ACEERN
CNC(=O)c1ccnc(C#N)c1	39065553	167977636	/nfs/dbraw/zinc/97/76/36/167977636.db2.gz	DQICZEKJDDUDLO-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
CNC(=S)N/N=C/c1cccnc1	137120	167978813	/nfs/dbraw/zinc/97/88/13/167978813.db2.gz	ZDXRMVFOANETBV-IZZDOVSWSA-N	0	0	194.263	0.509	10	30		ACEERN
CNOC(=O)Cc1ccccc1	34122121	168026882	/nfs/dbraw/zinc/02/68/82/168026882.db2.gz	HCXOTYDPESOTHZ-UHFFFAOYSA-N	0	0	165.192	0.907	10	30		ACEERN
CN[C@@H](C#N)COC[C@H]1CCOC1	45332189	168027495	/nfs/dbraw/zinc/02/74/95/168027495.db2.gz	MHTZAARZKDIHMP-IUCAKERBSA-N	0	0	184.239	0.151	10	30		ACEERN
CN[C@@H](C#N)COCC(F)(F)F	45326575	168027537	/nfs/dbraw/zinc/02/75/37/168027537.db2.gz	MASSRQFKKKZUQT-YFKPBYRVSA-N	0	0	182.145	0.677	10	30		ACEERN
CN[C@@H](C#N)Cn1cc(Cl)cn1	45322252	168027622	/nfs/dbraw/zinc/02/76/22/168027622.db2.gz	CCKNCRCGQISOHG-ZETCQYMHSA-N	0	0	184.630	0.648	10	30		ACEERN
CN[C@@H](C#N)COC1CCOCC1	45332073	168027665	/nfs/dbraw/zinc/02/76/65/168027665.db2.gz	OPNGCICRMJZNFE-QMMMGPOBSA-N	0	0	184.239	0.294	10	30		ACEERN
CN[C@@H](C#N)CSc1nncn1C	45364666	168027667	/nfs/dbraw/zinc/02/76/67/168027667.db2.gz	SEEBWWZJZPLACZ-LURJTMIESA-N	0	0	197.267	0.019	10	30		ACEERN
CN[C@@H](C#N)Cn1cc(C)cn1	45322157	168027796	/nfs/dbraw/zinc/02/77/96/168027796.db2.gz	QGCAFUBOMDIPAE-QMMMGPOBSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@@H](C#N)Cn1nc(C)nc1C	45322728	168027800	/nfs/dbraw/zinc/02/78/00/168027800.db2.gz	CESNLIXAONBPLH-QMMMGPOBSA-N	0	0	179.227	0.007	10	30		ACEERN
CN[C@@H](C#N)COCC(C)C	45325842	168027813	/nfs/dbraw/zinc/02/78/13/168027813.db2.gz	MGFUCUGSNPSCPN-QMMMGPOBSA-N	0	0	156.229	0.771	10	30		ACEERN
CN[C@@H](C#N)CN(C)C(C)C	45307370	168027837	/nfs/dbraw/zinc/02/78/37/168027837.db2.gz	LJCBCPIACNGQOD-QMMMGPOBSA-N	0	0	155.245	0.438	10	30		ACEERN
CN[C@@H](C#N)CCn1ccnc1C	62440025	168027871	/nfs/dbraw/zinc/02/78/71/168027871.db2.gz	LYBDTXPIBHYKJA-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@@H](C#N)COCCOC(C)C	45326266	168027881	/nfs/dbraw/zinc/02/78/81/168027881.db2.gz	MIZHKARHGYHTCB-VIFPVBQESA-N	0	0	186.255	0.540	10	30		ACEERN
CN[C@@H](C#N)Cn1ccnc1C	45321593	168027899	/nfs/dbraw/zinc/02/78/99/168027899.db2.gz	BZFALUWZWIZNQM-QMMMGPOBSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@@H](C#N)CN(C)CC(F)(F)F	45312504	168027951	/nfs/dbraw/zinc/02/79/51/168027951.db2.gz	KEFRWQKQDYTHFE-LURJTMIESA-N	0	0	195.188	0.592	10	30		ACEERN
CN[C@@H](C#N)COC[C@@H]1CCOC1	45332185	168027992	/nfs/dbraw/zinc/02/79/92/168027992.db2.gz	MHTZAARZKDIHMP-BDAKNGLRSA-N	0	0	184.239	0.151	10	30		ACEERN
CN[C@@H](C#N)CN1CCOCC1(C)C	45317467	168028078	/nfs/dbraw/zinc/02/80/78/168028078.db2.gz	WLYQIBWYWKBMML-VIFPVBQESA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@H](C#N)CN(C)C[C@@H]1CCCO1	45316536	168028081	/nfs/dbraw/zinc/02/80/81/168028081.db2.gz	HONWLAJFOJHPSG-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@H](C#N)COC(C)C	45325910	168028093	/nfs/dbraw/zinc/02/80/93/168028093.db2.gz	FESJGLLKFUEWDK-ZETCQYMHSA-N	0	0	142.202	0.523	10	30		ACEERN
CN[C@@H](C#N)COC[C@H]1CCCCO1	45326106	168028305	/nfs/dbraw/zinc/02/83/05/168028305.db2.gz	KNKKSZGOAFDBKQ-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@H](C#N)[C@H]1CCOC1	26515348	168028332	/nfs/dbraw/zinc/02/83/32/168028332.db2.gz	LEFWCAFTDXWGPS-BQBZGAKWSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@@H](C#N)CCn1cc(C)cn1	62440289	168028350	/nfs/dbraw/zinc/02/83/50/168028350.db2.gz	QOXKHWNLXPKFPV-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@@H](C#N)CN(CCOC)C1CC1	45316677	168028371	/nfs/dbraw/zinc/02/83/71/168028371.db2.gz	OLCYHFCFKIJBLZ-VIFPVBQESA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@H](C#N)CN(C)C1CCOCC1	45311769	168028403	/nfs/dbraw/zinc/02/84/03/168028403.db2.gz	DHVLTUWTKFEHFO-VIFPVBQESA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@H](C#N)c1c(C)nn(C)c1C	35611618	168028423	/nfs/dbraw/zinc/02/84/23/168028423.db2.gz	NABZKDRADGFREX-QMMMGPOBSA-N	0	0	178.239	0.821	10	30		ACEERN
CN[C@@H](C#N)c1ccncc1	19986204	168028437	/nfs/dbraw/zinc/02/84/37/168028437.db2.gz	LMHVXHUJEKSERI-QMMMGPOBSA-N	0	0	147.181	0.866	10	30		ACEERN
CN[C@@H](C#N)[C@@H]1CCOC1	26515344	168028454	/nfs/dbraw/zinc/02/84/54/168028454.db2.gz	LEFWCAFTDXWGPS-RQJHMYQMSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@@H](C#N)CN1CCC(C)CC1	45306551	168028483	/nfs/dbraw/zinc/02/84/83/168028483.db2.gz	ODOCIOOGKHYGOU-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@@H](C#N)CCn1ccnc1	62439996	168028636	/nfs/dbraw/zinc/02/86/36/168028636.db2.gz	QYFSFGLKXWUDRD-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@@H](C#N)COC[C@@H]1CCCCO1	45326104	168028678	/nfs/dbraw/zinc/02/86/78/168028678.db2.gz	KNKKSZGOAFDBKQ-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@H](C#N)CN1CCOC(C)(C)C1	45311877	168028725	/nfs/dbraw/zinc/02/87/25/168028725.db2.gz	JBOGKFCLZGWDBE-VIFPVBQESA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@H](C#N)C1CCOCC1	52178690	168028729	/nfs/dbraw/zinc/02/87/29/168028729.db2.gz	WBHPJDSFFVJTJY-QMMMGPOBSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@@H](C#N)c1cnn(C)c1	26515434	168028741	/nfs/dbraw/zinc/02/87/41/168028741.db2.gz	QTNRMHHKFMAFIS-ZETCQYMHSA-N	0	0	150.185	0.204	10	30		ACEERN
CN[C@@H](C#N)COCC1CCOCC1	52156910	168028750	/nfs/dbraw/zinc/02/87/50/168028750.db2.gz	CEEZPPGZPLZGNF-JTQLQIEISA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@@H](C#N)CSc1cnn(C)c1	45366977	168028775	/nfs/dbraw/zinc/02/87/75/168028775.db2.gz	SOHTVIVHNOQTMR-ZETCQYMHSA-N	0	0	196.279	0.624	10	30		ACEERN
CN[C@@H](C#N)c1ccc(O)c(O)c1	20378741	168028782	/nfs/dbraw/zinc/02/87/82/168028782.db2.gz	GVISGOMUILPWRH-ZETCQYMHSA-N	0	0	178.191	0.882	10	30		ACEERN
CN[C@@H](C#N)[C@@H](C)F	31771870	168028785	/nfs/dbraw/zinc/02/87/85/168028785.db2.gz	ZTOSIGLDJQZBNF-UHNVWZDZSA-N	0	0	116.139	0.456	10	30		ACEERN
CN[C@@H](C#N)CN1CCCCC1	45307437	168028795	/nfs/dbraw/zinc/02/87/95/168028795.db2.gz	RXBAEKHVJBRCSU-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
CN[C@@H](C#N)CN1CCCCCC1	45307232	168028848	/nfs/dbraw/zinc/02/88/48/168028848.db2.gz	ZTVZAIIDCDJXGS-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CNS(=O)(=O)c1ccc(C#N)o1	306510719	168028858	/nfs/dbraw/zinc/02/88/58/168028858.db2.gz	DHMGPKDAVINOSV-UHFFFAOYSA-N	0	0	186.192	0.059	10	30		ACEERN
CN[C@@H](C#N)CSC	45366454	168028927	/nfs/dbraw/zinc/02/89/27/168028927.db2.gz	IAQNVCLPFUDAQP-YFKPBYRVSA-N	0	0	130.216	0.461	10	30		ACEERN
CN[C@@H](C#N)Cn1nc(C)c(C)c1C	45322524	168028942	/nfs/dbraw/zinc/02/89/42/168028942.db2.gz	JCONYBCRQQMDGU-JTQLQIEISA-N	0	0	192.266	0.920	10	30		ACEERN
CN[C@@H](C#N)CCn1cccn1	62440157	168028950	/nfs/dbraw/zinc/02/89/50/168028950.db2.gz	PEHPDUZUDKUFJT-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@@H](C#N)CCCCO	71973281	168028960	/nfs/dbraw/zinc/02/89/60/168028960.db2.gz	RRNUHTJCWHTTID-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
CN[C@@H](C#N)Cn1nc(C)cc1C	45321711	168028973	/nfs/dbraw/zinc/02/89/73/168028973.db2.gz	REZXQJJQDKLCMQ-VIFPVBQESA-N	0	0	178.239	0.612	10	30		ACEERN
CN[C@@H](C#N)CN(C)CC1CC1	45312730	168028976	/nfs/dbraw/zinc/02/89/76/168028976.db2.gz	VNBQJVDPWFKUQE-VIFPVBQESA-N	0	0	167.256	0.440	10	30		ACEERN
CN[C@@H](C#N)CCn1nc(C)nc1C	62440560	168028986	/nfs/dbraw/zinc/02/89/86/168028986.db2.gz	ALUUMNWUYMIRFA-SECBINFHSA-N	0	0	193.254	0.397	10	30		ACEERN
CN[C@@H](C#N)COCC1CC1	45326360	168029006	/nfs/dbraw/zinc/02/90/06/168029006.db2.gz	OGMPJWUKJYINDB-QMMMGPOBSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@@H](C#N)CSc1nnc(C)o1	51038684	168029024	/nfs/dbraw/zinc/02/90/24/168029024.db2.gz	HSZRSJKZCZOVDC-LURJTMIESA-N	0	0	198.251	0.582	10	30		ACEERN
CN[C@@H](C#N)C(C)C	34627044	168029033	/nfs/dbraw/zinc/02/90/33/168029033.db2.gz	LHZPNEANLZZZHS-LURJTMIESA-N	0	0	112.176	0.754	10	30		ACEERN
CN[C@@H](C#N)CCOC	62444522	168029057	/nfs/dbraw/zinc/02/90/57/168029057.db2.gz	FNDMEJVONDTFDT-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
CN[C@@H](C#N)CSc1nc[nH]n1	45363393	168029087	/nfs/dbraw/zinc/02/90/87/168029087.db2.gz	OABWQNJFMAYWBU-YFKPBYRVSA-N	0	0	183.240	0.008	10	30		ACEERN
CN[C@@H](C#N)[C@H](C)F	31771872	168029102	/nfs/dbraw/zinc/02/91/02/168029102.db2.gz	ZTOSIGLDJQZBNF-WHFBIAKZSA-N	0	0	116.139	0.456	10	30		ACEERN
CN[C@@H](C#N)CN1CCCC1	45306621	168029123	/nfs/dbraw/zinc/02/91/23/168029123.db2.gz	REPXVOAZIKLMGT-QMMMGPOBSA-N	0	0	153.229	0.194	10	30		ACEERN
CN[C@@H](C#N)CCSC	37472223	168029128	/nfs/dbraw/zinc/02/91/28/168029128.db2.gz	CWXQYKQKPVTFDM-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
CN[C@@H](C#N)C(C)(C)OC	39239078	168029189	/nfs/dbraw/zinc/02/91/89/168029189.db2.gz	PCSDFERLFRFTOA-LURJTMIESA-N	0	0	142.202	0.523	10	30		ACEERN
CN[C@@H](C#N)Cn1cnc(C)c1C	51928046	168029230	/nfs/dbraw/zinc/02/92/30/168029230.db2.gz	YCWUFMMYRMDAGY-VIFPVBQESA-N	0	0	178.239	0.612	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(C)C[C@](C)(N)C#N	134755952	343949264	/nfs/dbraw/zinc/94/92/64/343949264.db2.gz	FXCBEPKPJWBKSK-IVZWLZJFSA-N	0	0	197.282	0.337	10	30		ACEERN
CN[C@@](C)(C#N)COC1CCOCC1	45215250	168044476	/nfs/dbraw/zinc/04/44/76/168044476.db2.gz	XBLAUPGGTOGZFR-JTQLQIEISA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@]1(C#N)COc2cc(O)ccc21	20378327	168044532	/nfs/dbraw/zinc/04/45/32/168044532.db2.gz	QSCJCHWMUBYURS-JTQLQIEISA-N	0	0	190.202	0.723	10	30		ACEERN
CN[C@@](C)(C#N)Cn1ccnc1	45183598	168044568	/nfs/dbraw/zinc/04/45/68/168044568.db2.gz	ICCZXJHNKGOKHS-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@@]1(C#N)CCN(C2CC2)C1	61990843	168044572	/nfs/dbraw/zinc/04/45/72/168044572.db2.gz	XUEDOJUWEBVNRJ-SECBINFHSA-N	0	0	165.240	0.336	10	30		ACEERN
CN[C@@](C)(C#N)Cn1nc(C)nc1C	45207145	168044593	/nfs/dbraw/zinc/04/45/93/168044593.db2.gz	CKMKHEZLLMJIJU-VIFPVBQESA-N	0	0	193.254	0.397	10	30		ACEERN
CN[C@@](C)(C#N)COC[C@@H]1CCCO1	45207932	168044628	/nfs/dbraw/zinc/04/46/28/168044628.db2.gz	ZXVZSMFSWALJFO-UWVGGRQHSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@](C)(C#N)CSC	45220317	168044630	/nfs/dbraw/zinc/04/46/30/168044630.db2.gz	DIIYLNZJDABZQC-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
CN[C@@]1(C#N)CCN(C(C)C)C1	45659075	168044637	/nfs/dbraw/zinc/04/46/37/168044637.db2.gz	LONSBLGLKGPOKH-SECBINFHSA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@@](C)(C#N)CCn1cncn1	45206932	168044670	/nfs/dbraw/zinc/04/46/70/168044670.db2.gz	QZQNKAZRKWYAGQ-MRVPVSSYSA-N	0	0	179.227	0.170	10	30		ACEERN
CN[C@@](C)(C#N)CCn1cccn1	45206896	168044745	/nfs/dbraw/zinc/04/47/45/168044745.db2.gz	AABXFSHXYJWVCJ-SECBINFHSA-N	0	0	178.239	0.775	10	30		ACEERN
CN[C@@](C)(C#N)CCOCCOC	45208448	168044839	/nfs/dbraw/zinc/04/48/39/168044839.db2.gz	OJZJYPQGOSXSPC-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CN[C@@](C)(C#N)CCCOC	45326671	168044850	/nfs/dbraw/zinc/04/48/50/168044850.db2.gz	DZNATVGIPBCWRP-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CN[C@@](C)(C#N)COCC1CC1	45208778	168044958	/nfs/dbraw/zinc/04/49/58/168044958.db2.gz	JUGNXPQGPDLKSF-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
CN[C@@](C)(C#N)CCN1CCOCC1	45178922	168045014	/nfs/dbraw/zinc/04/50/14/168045014.db2.gz	MFKVHRYPBASOBF-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CN[C@@](C)(C#N)COC	45209302	168045038	/nfs/dbraw/zinc/04/50/38/168045038.db2.gz	NNEMGYCOSWNQHL-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)CCOC	45177727	168045075	/nfs/dbraw/zinc/04/50/75/168045075.db2.gz	CAEHLBUEVOHGMV-VIFPVBQESA-N	0	0	185.271	0.066	10	30		ACEERN
CN[C@@](C)(C#N)COC(C)C	45208257	168045098	/nfs/dbraw/zinc/04/50/98/168045098.db2.gz	QPLTVGVTGPHKAS-QMMMGPOBSA-N	0	0	156.229	0.913	10	30		ACEERN
CN[C@@]1(C#N)CCCSC1	61590328	168045103	/nfs/dbraw/zinc/04/51/03/168045103.db2.gz	WTPWGMHRHOSGHF-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)CC1CC1	45176631	168045148	/nfs/dbraw/zinc/04/51/48/168045148.db2.gz	GXQQLNKPCNBGSR-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@@](C)(C#N)COCCOC	45208424	168045285	/nfs/dbraw/zinc/04/52/85/168045285.db2.gz	NYOLSMTZLDUSJG-QMMMGPOBSA-N	0	0	172.228	0.151	10	30		ACEERN
CN[C@@]1(C#N)CCSC1	20378705	168045313	/nfs/dbraw/zinc/04/53/13/168045313.db2.gz	JIMDINKWLRPVSK-ZCFIWIBFSA-N	0	0	142.227	0.605	10	30		ACEERN
CN[C@@](C)(C#N)CSCCO	45216591	168045319	/nfs/dbraw/zinc/04/53/19/168045319.db2.gz	JLTYHSXSNVNGCO-ZETCQYMHSA-N	0	0	174.269	0.214	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)C1CC1	45175868	168045378	/nfs/dbraw/zinc/04/53/78/168045378.db2.gz	KDURWNRVQSZZSE-VIFPVBQESA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@@](C)(C#N)CSCCOC	45216232	168045500	/nfs/dbraw/zinc/04/55/00/168045500.db2.gz	CBHFWBYCIIZXKL-QMMMGPOBSA-N	0	0	188.296	0.868	10	30		ACEERN
CN[C@@](C)(C#N)COC[C@H]1CCCO1	45207934	168045582	/nfs/dbraw/zinc/04/55/82/168045582.db2.gz	ZXVZSMFSWALJFO-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@@](C)(C#N)CSc1nc[nH]n1	45217704	168045653	/nfs/dbraw/zinc/04/56/53/168045653.db2.gz	VBJUPRGSFPLHCO-ZETCQYMHSA-N	0	0	197.267	0.398	10	30		ACEERN
CN[C@@](C)(C#N)COCCCOC	45207306	168045686	/nfs/dbraw/zinc/04/56/86/168045686.db2.gz	VPLCEIBVMLSYAG-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CN[C@@](C)(C#N)Cn1cccn1	45206872	168045876	/nfs/dbraw/zinc/04/58/76/168045876.db2.gz	OBBLHODAEUGOGC-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@@](C)(C#N)COC[C@H]1CCOC1	45215351	168045898	/nfs/dbraw/zinc/04/58/98/168045898.db2.gz	YRIWQAXDZCPZIW-UWVGGRQHSA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@@]1(C#N)CN2CCC1CC2	20442385	168045966	/nfs/dbraw/zinc/04/59/66/168045966.db2.gz	HVLVXDLVUAEEQR-VIFPVBQESA-N	0	0	165.240	0.194	10	30		ACEERN
CN[C@@](C)(C#N)CCOC	45043771	168045967	/nfs/dbraw/zinc/04/59/67/168045967.db2.gz	YBOABIXZMXPKRD-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCCC1	45175185	168046005	/nfs/dbraw/zinc/04/60/05/168046005.db2.gz	MNFSBWQOZDLDEP-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
CN[C@@](C)(C#N)COC[C@@H]1CCOC1	45215347	168046046	/nfs/dbraw/zinc/04/60/46/168046046.db2.gz	YRIWQAXDZCPZIW-ZJUUUORDSA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@@](C)(C#N)Cn1cc(C)cn1	45206955	168046047	/nfs/dbraw/zinc/04/60/47/168046047.db2.gz	XNLZZNYMFWHOCE-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCCOCC1	61933102	168046075	/nfs/dbraw/zinc/04/60/75/168046075.db2.gz	LMJJAUAAWZJWAE-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
CN[C@@](C)(C#N)Cn1ccnc1C	45183667	168046088	/nfs/dbraw/zinc/04/60/88/168046088.db2.gz	VHWBUEDXLYLAPM-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)C	45175665	168046133	/nfs/dbraw/zinc/04/61/33/168046133.db2.gz	DXDQNULPIFONAC-ZETCQYMHSA-N	0	0	141.218	0.050	10	30		ACEERN
CN[C@@](C)(C#N)CN(C)C(C)C	45175436	168046162	/nfs/dbraw/zinc/04/61/62/168046162.db2.gz	GXXUCFGEJKHQMW-VIFPVBQESA-N	0	0	169.272	0.828	10	30		ACEERN
CN[C@@](C)(C#N)CCSCCO	45216650	168046245	/nfs/dbraw/zinc/04/62/45/168046245.db2.gz	NUITUWGUILNIMH-MRVPVSSYSA-N	0	0	188.296	0.604	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCCCC1	45175457	168046347	/nfs/dbraw/zinc/04/63/47/168046347.db2.gz	XKBUXQQQGXOSFX-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CN[C@@]1(C#N)C(=O)Nc2ccccc21	75577610	168046394	/nfs/dbraw/zinc/04/63/94/168046394.db2.gz	OMVURTRWJJGYKX-SNVBAGLBSA-N	0	0	187.202	0.577	10	30		ACEERN
CN[C@H](C#N)CN(CCOC)C1CC1	45316674	168046509	/nfs/dbraw/zinc/04/65/09/168046509.db2.gz	OLCYHFCFKIJBLZ-SECBINFHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)CN1C[C@H](C)O[C@H](C)C1	45307045	168046540	/nfs/dbraw/zinc/04/65/40/168046540.db2.gz	PGHOOJMUCHPFDI-KXUCPTDWSA-N	0	0	197.282	0.207	10	30		ACEERN
CN[C@H](C#N)CN1CCCCC1	45307436	168046567	/nfs/dbraw/zinc/04/65/67/168046567.db2.gz	RXBAEKHVJBRCSU-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
CN[C@H](C#N)CSc1nncn1C	45364664	168046687	/nfs/dbraw/zinc/04/66/87/168046687.db2.gz	SEEBWWZJZPLACZ-ZCFIWIBFSA-N	0	0	197.267	0.019	10	30		ACEERN
CN[C@H](C#N)Cn1ccnc1C	45321589	168046724	/nfs/dbraw/zinc/04/67/24/168046724.db2.gz	BZFALUWZWIZNQM-MRVPVSSYSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CCOC1	26515346	168046744	/nfs/dbraw/zinc/04/67/44/168046744.db2.gz	LEFWCAFTDXWGPS-RNFRBKRXSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@H](C#N)COC(C)C	45325908	168046757	/nfs/dbraw/zinc/04/67/57/168046757.db2.gz	FESJGLLKFUEWDK-SSDOTTSWSA-N	0	0	142.202	0.523	10	30		ACEERN
CN[C@H](C#N)CN1C[C@H](C)O[C@@H](C)C1	45307048	168046783	/nfs/dbraw/zinc/04/67/83/168046783.db2.gz	PGHOOJMUCHPFDI-LPEHRKFASA-N	0	0	197.282	0.207	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)F	31771871	168046792	/nfs/dbraw/zinc/04/67/92/168046792.db2.gz	ZTOSIGLDJQZBNF-RFZPGFLSSA-N	0	0	116.139	0.456	10	30		ACEERN
CN[C@H](C#N)CN1CCCO[C@H](C)C1	61933066	168046814	/nfs/dbraw/zinc/04/68/14/168046814.db2.gz	XBBFJWIVTSUKTQ-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)CCn1cc(C)cn1	62440288	168046834	/nfs/dbraw/zinc/04/68/34/168046834.db2.gz	QOXKHWNLXPKFPV-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@H](C#N)[C@H]1CCOC1	26515349	168046864	/nfs/dbraw/zinc/04/68/64/168046864.db2.gz	LEFWCAFTDXWGPS-NKWVEPMBSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@H](C#N)Cn1cc(C)cn1	45322154	168046881	/nfs/dbraw/zinc/04/68/81/168046881.db2.gz	QGCAFUBOMDIPAE-MRVPVSSYSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@H](C#N)C(C)C	34627043	168046904	/nfs/dbraw/zinc/04/69/04/168046904.db2.gz	LHZPNEANLZZZHS-ZCFIWIBFSA-N	0	0	112.176	0.754	10	30		ACEERN
CN[C@H](C#N)CCn1ccnc1	62439995	168047022	/nfs/dbraw/zinc/04/70/22/168047022.db2.gz	QYFSFGLKXWUDRD-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@H](C#N)CN1CCOCC1(C)C	45317464	168047026	/nfs/dbraw/zinc/04/70/26/168047026.db2.gz	WLYQIBWYWKBMML-SECBINFHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)C1CCOCC1	52178692	168047028	/nfs/dbraw/zinc/04/70/28/168047028.db2.gz	WBHPJDSFFVJTJY-MRVPVSSYSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@H](C#N)c1ccc(O)c(O)c1	20378745	168047063	/nfs/dbraw/zinc/04/70/63/168047063.db2.gz	GVISGOMUILPWRH-SSDOTTSWSA-N	0	0	178.191	0.882	10	30		ACEERN
CN[C@H](C#N)Cn1cc(Cl)cn1	45322249	168047068	/nfs/dbraw/zinc/04/70/68/168047068.db2.gz	CCKNCRCGQISOHG-SSDOTTSWSA-N	0	0	184.630	0.648	10	30		ACEERN
CN[C@H](C#N)CN(C)CC(F)(F)F	45312501	168047075	/nfs/dbraw/zinc/04/70/75/168047075.db2.gz	KEFRWQKQDYTHFE-ZCFIWIBFSA-N	0	0	195.188	0.592	10	30		ACEERN
CN[C@H](C#N)CSc1cnn(C)c1	45366974	168047094	/nfs/dbraw/zinc/04/70/94/168047094.db2.gz	SOHTVIVHNOQTMR-SSDOTTSWSA-N	0	0	196.279	0.624	10	30		ACEERN
CN[C@H](C#N)COC1CCOCC1	45332071	168047127	/nfs/dbraw/zinc/04/71/27/168047127.db2.gz	OPNGCICRMJZNFE-MRVPVSSYSA-N	0	0	184.239	0.294	10	30		ACEERN
CN[C@H](C#N)CN(C)C[C@@H]1CCCO1	45316532	168047155	/nfs/dbraw/zinc/04/71/55/168047155.db2.gz	HONWLAJFOJHPSG-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)CN1CCCO[C@@H](C)C1	61933067	168047162	/nfs/dbraw/zinc/04/71/62/168047162.db2.gz	XBBFJWIVTSUKTQ-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)COCC(F)(F)F	45326573	168047214	/nfs/dbraw/zinc/04/72/14/168047214.db2.gz	MASSRQFKKKZUQT-RXMQYKEDSA-N	0	0	182.145	0.677	10	30		ACEERN
CN[C@H](C#N)Cn1nc(C)nc1C	45322725	168047306	/nfs/dbraw/zinc/04/73/06/168047306.db2.gz	CESNLIXAONBPLH-MRVPVSSYSA-N	0	0	179.227	0.007	10	30		ACEERN
CN[C@H](C#N)CCn1cccn1	62440155	168047314	/nfs/dbraw/zinc/04/73/14/168047314.db2.gz	PEHPDUZUDKUFJT-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@H](C#N)CN1CCCC1	45306619	168047318	/nfs/dbraw/zinc/04/73/18/168047318.db2.gz	REPXVOAZIKLMGT-MRVPVSSYSA-N	0	0	153.229	0.194	10	30		ACEERN
CN[C@H](C#N)c1ccncc1	19986208	168047343	/nfs/dbraw/zinc/04/73/43/168047343.db2.gz	LMHVXHUJEKSERI-MRVPVSSYSA-N	0	0	147.181	0.866	10	30		ACEERN
CN[C@H](C#N)COC[C@@H]1CCOC1	45332183	168047357	/nfs/dbraw/zinc/04/73/57/168047357.db2.gz	MHTZAARZKDIHMP-RKDXNWHRSA-N	0	0	184.239	0.151	10	30		ACEERN
CN[C@H](C#N)Cn1nc(C)cc1C	45321708	168047372	/nfs/dbraw/zinc/04/73/72/168047372.db2.gz	REZXQJJQDKLCMQ-SECBINFHSA-N	0	0	178.239	0.612	10	30		ACEERN
CN[C@H](C#N)CSc1nc[nH]n1	45363391	168047405	/nfs/dbraw/zinc/04/74/05/168047405.db2.gz	OABWQNJFMAYWBU-RXMQYKEDSA-N	0	0	183.240	0.008	10	30		ACEERN
CN[C@H](C#N)[C@H](C)F	31771873	168047409	/nfs/dbraw/zinc/04/74/09/168047409.db2.gz	ZTOSIGLDJQZBNF-CRCLSJGQSA-N	0	0	116.139	0.456	10	30		ACEERN
CN[C@H](C#N)c1cnn(C)c1	26515436	168047429	/nfs/dbraw/zinc/04/74/29/168047429.db2.gz	QTNRMHHKFMAFIS-SSDOTTSWSA-N	0	0	150.185	0.204	10	30		ACEERN
CN[C@H](C#N)C(C)(C)OC	39239077	168047449	/nfs/dbraw/zinc/04/74/49/168047449.db2.gz	PCSDFERLFRFTOA-ZCFIWIBFSA-N	0	0	142.202	0.523	10	30		ACEERN
CN[C@H](C#N)CC[N@@H+]1CCCOCC1	62439327	168047465	/nfs/dbraw/zinc/04/74/65/168047465.db2.gz	FSEIPYQSXKLXIU-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
CN[C@H](C#N)COC[C@H]1CCCCO1	45326105	168047528	/nfs/dbraw/zinc/04/75/28/168047528.db2.gz	KNKKSZGOAFDBKQ-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@H](C#N)COCC1CCOCC1	52156908	168047529	/nfs/dbraw/zinc/04/75/29/168047529.db2.gz	CEEZPPGZPLZGNF-SNVBAGLBSA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@H](C#N)CN1CCC(C)CC1	45306549	168047549	/nfs/dbraw/zinc/04/75/49/168047549.db2.gz	ODOCIOOGKHYGOU-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@H](C#N)CN1CCOC(C)(C)C1	45311873	168047591	/nfs/dbraw/zinc/04/75/91/168047591.db2.gz	JBOGKFCLZGWDBE-SECBINFHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@H](C#N)CCCCO	71973279	168047641	/nfs/dbraw/zinc/04/76/41/168047641.db2.gz	RRNUHTJCWHTTID-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
CN[C@H](C#N)CN1CCCCCC1	45307230	168047680	/nfs/dbraw/zinc/04/76/80/168047680.db2.gz	ZTVZAIIDCDJXGS-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
CN[C@H](C#N)CSC	45366451	168047683	/nfs/dbraw/zinc/04/76/83/168047683.db2.gz	IAQNVCLPFUDAQP-RXMQYKEDSA-N	0	0	130.216	0.461	10	30		ACEERN
CN[C@H](C#N)CCSC	37472222	168047689	/nfs/dbraw/zinc/04/76/89/168047689.db2.gz	CWXQYKQKPVTFDM-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
CN[C@H](C#N)CSc1n[nH]c(C)n1	45366867	168047695	/nfs/dbraw/zinc/04/76/95/168047695.db2.gz	XGGFRSRNMMFSKN-ZCFIWIBFSA-N	0	0	197.267	0.317	10	30		ACEERN
CN[C@H](C#N)COCCOC(C)C	45326265	168047709	/nfs/dbraw/zinc/04/77/09/168047709.db2.gz	MIZHKARHGYHTCB-SECBINFHSA-N	0	0	186.255	0.540	10	30		ACEERN
CN[C@H](C#N)COC[C@@H]1CCCCO1	45326103	168047713	/nfs/dbraw/zinc/04/77/13/168047713.db2.gz	KNKKSZGOAFDBKQ-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@H](C#N)CN(C)[C@@H](C)COC	45314537	168047718	/nfs/dbraw/zinc/04/77/18/168047718.db2.gz	HFVBZLKDIBAZHG-DTWKUNHWSA-N	0	0	185.271	0.065	10	30		ACEERN
CN[C@H](C#N)CCn1nc(C)nc1C	62440559	168047722	/nfs/dbraw/zinc/04/77/22/168047722.db2.gz	ALUUMNWUYMIRFA-VIFPVBQESA-N	0	0	193.254	0.397	10	30		ACEERN
CN[C@H](C#N)CCOC	62444519	168047750	/nfs/dbraw/zinc/04/77/50/168047750.db2.gz	FNDMEJVONDTFDT-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
CN[C@H](C#N)Cn1cnc(C)c1C	51928045	168047774	/nfs/dbraw/zinc/04/77/74/168047774.db2.gz	YCWUFMMYRMDAGY-SECBINFHSA-N	0	0	178.239	0.612	10	30		ACEERN
CN[C@H](C#N)COC[C@H]1CCOC1	45332187	168047787	/nfs/dbraw/zinc/04/77/87/168047787.db2.gz	MHTZAARZKDIHMP-DTWKUNHWSA-N	0	0	184.239	0.151	10	30		ACEERN
CN[C@H](C#N)COCC1CC1	45326359	168047791	/nfs/dbraw/zinc/04/77/91/168047791.db2.gz	OGMPJWUKJYINDB-MRVPVSSYSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@H](C#N)CSc1nnc(C)o1	51038683	168047846	/nfs/dbraw/zinc/04/78/46/168047846.db2.gz	HSZRSJKZCZOVDC-ZCFIWIBFSA-N	0	0	198.251	0.582	10	30		ACEERN
CN[C@H](C#N)CSc1nccn1C	45333790	168047870	/nfs/dbraw/zinc/04/78/70/168047870.db2.gz	HSMJBESQMYHPSM-SSDOTTSWSA-N	0	0	196.279	0.624	10	30		ACEERN
CN[C@H](C#N)Cn1nc(C)c(C)c1C	45322522	168047889	/nfs/dbraw/zinc/04/78/89/168047889.db2.gz	JCONYBCRQQMDGU-SNVBAGLBSA-N	0	0	192.266	0.920	10	30		ACEERN
CN[C@H](C#N)c1c(C)nn(C)c1C	35611617	168047900	/nfs/dbraw/zinc/04/79/00/168047900.db2.gz	NABZKDRADGFREX-MRVPVSSYSA-N	0	0	178.239	0.821	10	30		ACEERN
C[NH2+][C@H](CS)CCC(=O)[O-]	28762823	168054194	/nfs/dbraw/zinc/05/41/94/168054194.db2.gz	ZIGWTPVREAUSPY-YFKPBYRVSA-N	0	0	163.242	0.369	10	30		ACEERN
CN[C@](C)(C#N)COC[C@H]1CCOC1	45215354	168060469	/nfs/dbraw/zinc/06/04/69/168060469.db2.gz	YRIWQAXDZCPZIW-VHSXEESVSA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@](C)(C#N)CN1CC[C@@H](C)C1	45176724	168060483	/nfs/dbraw/zinc/06/04/83/168060483.db2.gz	QNNFCLTUSAJWTH-NXEZZACHSA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@](C)(C#N)COC[C@@H]1CCOC1	45215350	168060630	/nfs/dbraw/zinc/06/06/30/168060630.db2.gz	YRIWQAXDZCPZIW-NXEZZACHSA-N	0	0	198.266	0.541	10	30		ACEERN
CN[C@]1(C#N)COc2cc(O)ccc21	20378331	168060635	/nfs/dbraw/zinc/06/06/35/168060635.db2.gz	QSCJCHWMUBYURS-SNVBAGLBSA-N	0	0	190.202	0.723	10	30		ACEERN
CN[C@](C)(C#N)CCN1CCOCC1	45178924	168060660	/nfs/dbraw/zinc/06/06/60/168060660.db2.gz	MFKVHRYPBASOBF-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
CN[C@](C)(C#N)CN1CCOC[C@H]1C	45176149	168060704	/nfs/dbraw/zinc/06/07/04/168060704.db2.gz	NUFPPOBLEVYDGL-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@](C)(C#N)COC	45209305	168060715	/nfs/dbraw/zinc/06/07/15/168060715.db2.gz	NNEMGYCOSWNQHL-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
CN[C@]1(C#N)CCSC1	20378709	168060719	/nfs/dbraw/zinc/06/07/19/168060719.db2.gz	JIMDINKWLRPVSK-LURJTMIESA-N	0	0	142.227	0.605	10	30		ACEERN
CN[C@]1(C#N)CCCSC1	61590327	168060728	/nfs/dbraw/zinc/06/07/28/168060728.db2.gz	WTPWGMHRHOSGHF-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
CN[C@](C)(C#N)CSCCOC	45216234	168060777	/nfs/dbraw/zinc/06/07/77/168060777.db2.gz	CBHFWBYCIIZXKL-MRVPVSSYSA-N	0	0	188.296	0.868	10	30		ACEERN
CN[C@](C)(C#N)CN1CCCOCC1	61933103	168060797	/nfs/dbraw/zinc/06/07/97/168060797.db2.gz	LMJJAUAAWZJWAE-SNVBAGLBSA-N	0	0	197.282	0.210	10	30		ACEERN
CN[C@](C)(C#N)COC[C@@H]1CCCO1	45207933	168060816	/nfs/dbraw/zinc/06/08/16/168060816.db2.gz	ZXVZSMFSWALJFO-VHSXEESVSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@](C)(C#N)CN(C)C(C)C	45175434	168060850	/nfs/dbraw/zinc/06/08/50/168060850.db2.gz	GXXUCFGEJKHQMW-SECBINFHSA-N	0	0	169.272	0.828	10	30		ACEERN
CN[C@](C)(C#N)CN1CCO[C@@H](C)C1	45175412	168060936	/nfs/dbraw/zinc/06/09/36/168060936.db2.gz	MSSKPEQLPMKJHG-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@](C)(C#N)CCn1cncn1	45206933	168060974	/nfs/dbraw/zinc/06/09/74/168060974.db2.gz	QZQNKAZRKWYAGQ-QMMMGPOBSA-N	0	0	179.227	0.170	10	30		ACEERN
CN[C@](C)(C#N)CCCOC	45326672	168060991	/nfs/dbraw/zinc/06/09/91/168060991.db2.gz	DZNATVGIPBCWRP-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CN[C@](C)(C#N)CSC	45220320	168061084	/nfs/dbraw/zinc/06/10/84/168061084.db2.gz	DIIYLNZJDABZQC-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
CN[C@](C)(C#N)CCOCCOC	45208449	168061169	/nfs/dbraw/zinc/06/11/69/168061169.db2.gz	OJZJYPQGOSXSPC-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CN[C@]1(C#N)C(=O)Nc2ccccc21	75577611	168061205	/nfs/dbraw/zinc/06/12/05/168061205.db2.gz	OMVURTRWJJGYKX-JTQLQIEISA-N	0	0	187.202	0.577	10	30		ACEERN
CN[C@](C)(C#N)CN1CCO[C@H](C)C1	45175410	168061217	/nfs/dbraw/zinc/06/12/17/168061217.db2.gz	MSSKPEQLPMKJHG-NXEZZACHSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@](C)(C#N)COC(C)C	45208256	168061223	/nfs/dbraw/zinc/06/12/23/168061223.db2.gz	QPLTVGVTGPHKAS-MRVPVSSYSA-N	0	0	156.229	0.913	10	30		ACEERN
CN[C@]1(C#N)CCN(C(C)C)C1	45659073	168061238	/nfs/dbraw/zinc/06/12/38/168061238.db2.gz	LONSBLGLKGPOKH-VIFPVBQESA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@](C)(C#N)COC[C@H]1CCCO1	45207935	168061266	/nfs/dbraw/zinc/06/12/66/168061266.db2.gz	ZXVZSMFSWALJFO-NXEZZACHSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@](C)(C#N)COC1CCOCC1	45215253	168061274	/nfs/dbraw/zinc/06/12/74/168061274.db2.gz	XBLAUPGGTOGZFR-SNVBAGLBSA-N	0	0	198.266	0.684	10	30		ACEERN
CN[C@](C)(C#N)COCCOC	45208425	168061286	/nfs/dbraw/zinc/06/12/86/168061286.db2.gz	NYOLSMTZLDUSJG-MRVPVSSYSA-N	0	0	172.228	0.151	10	30		ACEERN
CN[C@](C)(C#N)CN1CC[C@H](C)C1	45176726	168061312	/nfs/dbraw/zinc/06/13/12/168061312.db2.gz	QNNFCLTUSAJWTH-VHSXEESVSA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@](C)(C#N)CN(C)C1CC1	45175870	168061320	/nfs/dbraw/zinc/06/13/20/168061320.db2.gz	KDURWNRVQSZZSE-SECBINFHSA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@](C)(C#N)Cn1ccnc1C	45183665	168061330	/nfs/dbraw/zinc/06/13/30/168061330.db2.gz	VHWBUEDXLYLAPM-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@](C)(C#N)CCn1cccn1	45206897	168061334	/nfs/dbraw/zinc/06/13/34/168061334.db2.gz	AABXFSHXYJWVCJ-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
CN[C@](C)(C#N)Cn1cc(C)cn1	45206954	168061468	/nfs/dbraw/zinc/06/14/68/168061468.db2.gz	XNLZZNYMFWHOCE-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@](C)(C#N)CN1CCOC[C@@H]1C	45176151	168061514	/nfs/dbraw/zinc/06/15/14/168061514.db2.gz	NUFPPOBLEVYDGL-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@]1(C#N)CCN(C2CC2)C1	61990842	168061530	/nfs/dbraw/zinc/06/15/30/168061530.db2.gz	XUEDOJUWEBVNRJ-VIFPVBQESA-N	0	0	165.240	0.336	10	30		ACEERN
CN[C@](C)(C#N)COCC1CC1	45208780	168061575	/nfs/dbraw/zinc/06/15/75/168061575.db2.gz	JUGNXPQGPDLKSF-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
CN[C@](C)(C#N)CN(C)CCOC	45177729	168061588	/nfs/dbraw/zinc/06/15/88/168061588.db2.gz	CAEHLBUEVOHGMV-SECBINFHSA-N	0	0	185.271	0.066	10	30		ACEERN
CN[C@](C)(C#N)CCSCCO	45216653	168061621	/nfs/dbraw/zinc/06/16/21/168061621.db2.gz	NUITUWGUILNIMH-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
CN[C@](C)(C#N)CN1CCC[C@H]1C	45174591	168061682	/nfs/dbraw/zinc/06/16/82/168061682.db2.gz	DDNAHPHFEUIHFH-NXEZZACHSA-N	0	0	181.283	0.972	10	30		ACEERN
CN[C@](C)(C#N)CN1CCCCC1	45175459	168061699	/nfs/dbraw/zinc/06/16/99/168061699.db2.gz	XKBUXQQQGXOSFX-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
CN[C@](C)(C#N)Cn1ccnc1	45183600	168061703	/nfs/dbraw/zinc/06/17/03/168061703.db2.gz	ICCZXJHNKGOKHS-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@](C)(C#N)CN1CCCC1	45175187	168061735	/nfs/dbraw/zinc/06/17/35/168061735.db2.gz	MNFSBWQOZDLDEP-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
CN[C@](C)(C#N)CN(C)CC1CC1	45176633	168061748	/nfs/dbraw/zinc/06/17/48/168061748.db2.gz	GXQQLNKPCNBGSR-SNVBAGLBSA-N	0	0	181.283	0.830	10	30		ACEERN
CN[C@](C)(C#N)CN1CCC[C@@H]1C	45174593	168061799	/nfs/dbraw/zinc/06/17/99/168061799.db2.gz	DDNAHPHFEUIHFH-VHSXEESVSA-N	0	0	181.283	0.972	10	30		ACEERN
CN[C@](C)(C#N)CSCCO	45216593	168061874	/nfs/dbraw/zinc/06/18/74/168061874.db2.gz	JLTYHSXSNVNGCO-SSDOTTSWSA-N	0	0	174.269	0.214	10	30		ACEERN
CN[C@](C)(C#N)CSc1nc[nH]n1	45217707	168061877	/nfs/dbraw/zinc/06/18/77/168061877.db2.gz	VBJUPRGSFPLHCO-SSDOTTSWSA-N	0	0	197.267	0.398	10	30		ACEERN
CN[C@](C)(C#N)CN(C)C	45175667	168061880	/nfs/dbraw/zinc/06/18/80/168061880.db2.gz	DXDQNULPIFONAC-SSDOTTSWSA-N	0	0	141.218	0.050	10	30		ACEERN
CN[C@](C)(C#N)Cn1nc(C)nc1C	45207144	168061917	/nfs/dbraw/zinc/06/19/17/168061917.db2.gz	CKMKHEZLLMJIJU-SECBINFHSA-N	0	0	193.254	0.397	10	30		ACEERN
CN[C@](C)(C#N)CN(C)[C@@H](C)COC	45176984	168061947	/nfs/dbraw/zinc/06/19/47/168061947.db2.gz	RDCLEFAXNAEJOB-VHSXEESVSA-N	0	0	199.298	0.455	10	30		ACEERN
CN[C@](C)(C#N)Cn1cccn1	45206873	168062017	/nfs/dbraw/zinc/06/20/17/168062017.db2.gz	OBBLHODAEUGOGC-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
CN[C@](C)(C#N)COCCCOC	45207307	168062030	/nfs/dbraw/zinc/06/20/30/168062030.db2.gz	VPLCEIBVMLSYAG-SECBINFHSA-N	0	0	186.255	0.541	10	30		ACEERN
CN[C@]1(C#N)CN2CCC1CC2	20442388	168062112	/nfs/dbraw/zinc/06/21/12/168062112.db2.gz	HVLVXDLVUAEEQR-SECBINFHSA-N	0	0	165.240	0.194	10	30		ACEERN
CNc1c(C#N)ncn1C	19052335	168062238	/nfs/dbraw/zinc/06/22/38/168062238.db2.gz	IQSHDJJJXRUYOI-UHFFFAOYSA-N	0	0	136.158	0.333	10	30		ACEERN
CNc1ccc(/C(N)=N/O)cn1	40538701	168065909	/nfs/dbraw/zinc/06/59/09/168065909.db2.gz	HUXQRLFWWHGLRV-UHFFFAOYSA-N	0	0	166.184	0.218	10	30		ACEERN
CNc1ccn(C)c(=O)c1C#N	34236737	168069054	/nfs/dbraw/zinc/06/90/54/168069054.db2.gz	SUJHIBNWDHKESB-UHFFFAOYSA-N	0	0	163.180	0.299	10	30		ACEERN
CNc1nc(C)ncc1C#N	39053116	168069581	/nfs/dbraw/zinc/06/95/81/168069581.db2.gz	CCGGERJFMBJQHL-UHFFFAOYSA-N	0	0	148.169	0.698	10	30		ACEERN
CNc1nc(C#N)cnc1C#N	82153285	168069813	/nfs/dbraw/zinc/06/98/13/168069813.db2.gz	OYHLHMJMFGUWEU-UHFFFAOYSA-N	0	0	159.152	0.262	10	30		ACEERN
CNc1nc(C#N)c(C)o1	75525482	168069874	/nfs/dbraw/zinc/06/98/74/168069874.db2.gz	MJZQZABDBIVTOK-UHFFFAOYSA-N	0	0	137.142	0.896	10	30		ACEERN
CNc1nc(C#N)c(C#N)nc1NC	2029380	168070299	/nfs/dbraw/zinc/07/02/99/168070299.db2.gz	XDOWVDGOBFAXGR-UHFFFAOYSA-N	0	0	188.194	0.303	10	30		ACEERN
CNc1nc(C)nc(N)c1C#N	45823768	168070306	/nfs/dbraw/zinc/07/03/06/168070306.db2.gz	IDRJBXNEOZCTQN-UHFFFAOYSA-N	0	0	163.184	0.281	10	30		ACEERN
CNc1cncc(N)c1C#N	95924413	168070336	/nfs/dbraw/zinc/07/03/36/168070336.db2.gz	KMOGQJJXJOVPMF-UHFFFAOYSA-N	0	0	148.169	0.577	10	30		ACEERN
CNc1nc(N)c(C#N)nc1Cl	34080247	168070548	/nfs/dbraw/zinc/07/05/48/168070548.db2.gz	DJTRMFRLFJNRAI-UHFFFAOYSA-N	0	0	183.602	0.626	10	30		ACEERN
CNc1nc(N)c(C#N)c(SC)n1	196764785	168070583	/nfs/dbraw/zinc/07/05/83/168070583.db2.gz	HTJJRGGYZSNPFU-UHFFFAOYSA-N	0	0	195.251	0.694	10	30		ACEERN
CNc1ncc(N)cc1C#N	37758854	168071524	/nfs/dbraw/zinc/07/15/24/168071524.db2.gz	NWNIQZCQHDWDKC-UHFFFAOYSA-N	0	0	148.169	0.577	10	30		ACEERN
CNc1ncc(C#N)cc1[N+](=O)[O-]	39956526	168071592	/nfs/dbraw/zinc/07/15/92/168071592.db2.gz	APCKLIGGNJGTHY-UHFFFAOYSA-N	0	0	178.151	0.903	10	30		ACEERN
CNc1ncc(C#N)c(C)n1	39053563	168072850	/nfs/dbraw/zinc/07/28/50/168072850.db2.gz	SYDTUHPPCZVHJI-UHFFFAOYSA-N	0	0	148.169	0.698	10	30		ACEERN
CNc1ncc(C#N)c(N)c1C#N	75563355	168072934	/nfs/dbraw/zinc/07/29/34/168072934.db2.gz	TYSVMLADJWXXCH-UHFFFAOYSA-N	0	0	173.179	0.449	10	30		ACEERN
CO/C=C(\COC)C(C)=O	39069361	168073189	/nfs/dbraw/zinc/07/31/89/168073189.db2.gz	CYJIZQBZUWUHAU-QPJJXVBHSA-N	0	0	144.170	0.752	10	30		ACEERN
COC(N)=NC(=O)OC(C)(C)C	35270635	168073235	/nfs/dbraw/zinc/07/32/35/168073235.db2.gz	QCUDROJCBLDWII-UHFFFAOYSA-N	0	0	174.200	0.883	10	30		ACEERN
CNc1snc(C)c1/C(N)=N/O	21968812	168073633	/nfs/dbraw/zinc/07/36/33/168073633.db2.gz	BIGFRDJVABNBPP-UHFFFAOYSA-N	0	0	186.240	0.588	10	30		ACEERN
CO/C(C=C=O)=C/C(C)=O	39068987	168073636	/nfs/dbraw/zinc/07/36/36/168073636.db2.gz	YFZZFEOQEWSPLR-FNORWQNLSA-N	0	0	140.138	0.494	10	30		ACEERN
CO/C(C)=C1/C(=O)ON=C1C	45814029	168073699	/nfs/dbraw/zinc/07/36/99/168073699.db2.gz	AICWMWCDZWKCBN-AATRIKPKSA-N	0	0	155.153	0.840	10	30		ACEERN
CNc1snnc1C#N	32298121	168073831	/nfs/dbraw/zinc/07/38/31/168073831.db2.gz	SDPUEJHGJRPHPQ-UHFFFAOYSA-N	0	0	140.171	0.451	10	30		ACEERN
CNc1ncn(C)c1C#N	19053173	168073935	/nfs/dbraw/zinc/07/39/35/168073935.db2.gz	YYJRQNWYLGSNOJ-UHFFFAOYSA-N	0	0	136.158	0.333	10	30		ACEERN
CO/C=C/C#CC(C)=O	39068162	168074384	/nfs/dbraw/zinc/07/43/84/168074384.db2.gz	ARPPJMRFJJUJRO-GQCTYLIASA-N	0	0	124.139	0.739	10	30		ACEERN
COC(C)=Nc1[nH]cnc1C#N	137208275	168074410	/nfs/dbraw/zinc/07/44/10/168074410.db2.gz	SLTZRPWSNZDEAE-VZUCSPMQSA-N	0	0	164.168	0.978	10	30		ACEERN
CNc1ncnc2c1ncn2CC=O	82389706	168074472	/nfs/dbraw/zinc/07/44/72/168074472.db2.gz	JVPXIOONPUHECF-UHFFFAOYSA-N	0	0	191.194	0.067	10	30		ACEERN
CO/N=C/N(C)C(=O)N(C)C	39081281	168074648	/nfs/dbraw/zinc/07/46/48/168074648.db2.gz	HDWZPYGMKNGJRT-FNORWQNLSA-N	0	0	159.189	0.190	10	30		ACEERN
CO/C=N/c1[nH]cnc1C#N	75538677	168074652	/nfs/dbraw/zinc/07/46/52/168074652.db2.gz	BSLAERHVNGMJRR-ONNFQVAWSA-N	0	0	150.141	0.588	10	30		ACEERN
CO/N=C(\C)c1nnn(C)c1C	1417923	168074734	/nfs/dbraw/zinc/07/47/34/168074734.db2.gz	ZIIOYJXYDDYEAX-WEVVVXLNSA-N	0	0	168.200	0.494	10	30		ACEERN
CO/N=C/C1(C)COC1	90395242	168074784	/nfs/dbraw/zinc/07/47/84/168074784.db2.gz	IPGXXWVDVLMAPG-XVNBXDOJSA-N	0	0	129.159	0.655	10	30		ACEERN
CO/C=N/C#N	2585916	168074802	/nfs/dbraw/zinc/07/48/02/168074802.db2.gz	ODSJRSDWANAFRF-HWKANZROSA-N	0	0	84.078	0.142	10	30		ACEERN
CO/N=C(\SC)C(=O)OC	39058351	168074839	/nfs/dbraw/zinc/07/48/39/168074839.db2.gz	KCWXEAQKNKHWIT-XQRVVYSFSA-N	0	0	163.198	0.482	10	30		ACEERN
CON=C(N)c1ccco1	82522321	168074923	/nfs/dbraw/zinc/07/49/23/168074923.db2.gz	SFFVOKLAFFWZLU-UHFFFAOYSA-N	0	0	140.142	0.546	10	30		ACEERN
CO/N=C/C1=CCCN(O)C1	1889930	168074937	/nfs/dbraw/zinc/07/49/37/168074937.db2.gz	UVRKMRDTXAWASK-VMPITWQZSA-N	0	0	156.185	0.640	10	30		ACEERN
CO/N=C/C(OC)OC	95725491	168074974	/nfs/dbraw/zinc/07/49/74/168074974.db2.gz	ZUSGUIYRYHYLGN-GQCTYLIASA-N	0	0	133.147	0.238	10	30		ACEERN
CON=C(N)c1ccc2c(c1)OCO2	82530771	168075167	/nfs/dbraw/zinc/07/51/67/168075167.db2.gz	MDUPNMSGDAYUJP-UHFFFAOYSA-N	0	0	194.190	0.682	10	30		ACEERN
CO/C=C\C#CC(C)=O	34598871	168075179	/nfs/dbraw/zinc/07/51/79/168075179.db2.gz	ARPPJMRFJJUJRO-XQRVVYSFSA-N	0	0	124.139	0.739	10	30		ACEERN
CON=C(N)c1cccnc1	82522396	168075210	/nfs/dbraw/zinc/07/52/10/168075210.db2.gz	DRDAVOZQPPTAAS-UHFFFAOYSA-N	0	0	151.169	0.348	10	30		ACEERN
CON=C(N)c1ccncc1	33961426	168075294	/nfs/dbraw/zinc/07/52/94/168075294.db2.gz	PFLMWRLZRSRDGG-UHFFFAOYSA-N	0	0	151.169	0.348	10	30		ACEERN
CON=C1C(=O)NN=C1C	3899001	168075376	/nfs/dbraw/zinc/07/53/76/168075376.db2.gz	PGHPJRZOOVNOKQ-UHFFFAOYSA-N	0	0	141.130	0.335	10	30		ACEERN
CO/N=C(\C)C(C)=O	16892202	168075403	/nfs/dbraw/zinc/07/54/03/168075403.db2.gz	LBTXDQOSJLEDQM-GQCTYLIASA-N	0	0	115.132	0.598	10	30		ACEERN
CO/C=N/CC#N	39369250	168075463	/nfs/dbraw/zinc/07/54/63/168075463.db2.gz	LVQSPABITDXZLP-GQCTYLIASA-N	0	0	98.105	0.185	10	30		ACEERN
CO/N=C(C)/C=N/O	100026839	168075522	/nfs/dbraw/zinc/07/55/22/168075522.db2.gz	XEGZRZAFFKWYLC-GGWOSOGESA-N	0	0	116.120	0.469	10	30		ACEERN
CO/N=C1/C(=O)C=Cc2nocc21	6490455	168075545	/nfs/dbraw/zinc/07/55/45/168075545.db2.gz	ACCNYZCZEZQLEK-CSKARUKUSA-N	0	0	178.147	0.621	10	30		ACEERN
CO/N=C\c1ccncn1	39052845	168075706	/nfs/dbraw/zinc/07/57/06/168075706.db2.gz	VWSWELQOKNVEDO-WTKPLQERSA-N	0	0	137.142	0.457	10	30		ACEERN
C[O+]=NN(O)C(C)(C)C(=O)[O-]	100081618	168075838	/nfs/dbraw/zinc/07/58/38/168075838.db2.gz	UVTHMTCMNRYABQ-SREVYHEPSA-N	0	0	162.145	0.374	10	30		ACEERN
CON=C(N)c1ccccn1	44551478	168075931	/nfs/dbraw/zinc/07/59/31/168075931.db2.gz	MELGLDVFXZQNPT-UHFFFAOYSA-N	0	0	151.169	0.348	10	30		ACEERN
COC(=O)/C=C(/C)C(C)=O	39069215	168076325	/nfs/dbraw/zinc/07/63/25/168076325.db2.gz	JDAODWYVSFNKRR-PLNGDYQASA-N	0	0	142.154	0.695	10	30		ACEERN
COC(=O)C(O)=CC(=O)C(C)C	106149805	168076444	/nfs/dbraw/zinc/07/64/44/168076444.db2.gz	AHYMMFWVTUBKDH-DAXSKMNVSA-N	0	0	172.180	0.826	10	30		ACEERN
COC(=O)/C(=C\N(C)C)C(=O)C1CC1	66351490	168076898	/nfs/dbraw/zinc/07/68/98/168076898.db2.gz	YPMSJMWJBYITQW-VURMDHGXSA-N	0	0	197.234	0.584	10	30		ACEERN
COC(=O)/C(C)=C/CC=O	75528379	168077304	/nfs/dbraw/zinc/07/73/04/168077304.db2.gz	CUAKNHNMGGZXHP-GQCTYLIASA-N	0	0	142.154	0.695	10	30		ACEERN
COC(=O)/C(=C/N(C)C)C(=O)C(C)C	95884016	168077511	/nfs/dbraw/zinc/07/75/11/168077511.db2.gz	QZPNNRGMLHAXQZ-SOFGYWHQSA-N	0	0	199.250	0.830	10	30		ACEERN
COC(=O)C=C(C)NCC#N	39644242	168077579	/nfs/dbraw/zinc/07/75/79/168077579.db2.gz	YXSRWMXBNXCRJD-WAYWQWQTSA-N	0	0	154.169	0.176	10	30		ACEERN
COC(=O)/C=C/C(=O)c1cccnc1	29407891	168077827	/nfs/dbraw/zinc/07/78/27/168077827.db2.gz	IHJHBENHAPEINI-SNAWJCMRSA-N	0	0	191.186	0.994	10	30		ACEERN
COC(=O)/C=C\[C@H]1C[C@@H]1C=O	39062543	168078143	/nfs/dbraw/zinc/07/81/43/168078143.db2.gz	XUXLRGRWWVBQLY-OCVLADFVSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)/C=C\[C@H]1C[C@H]1C=O	39062547	168078372	/nfs/dbraw/zinc/07/83/72/168078372.db2.gz	XUXLRGRWWVBQLY-QNNCNFPFSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)/C=C/CCC=O	36447829	168078539	/nfs/dbraw/zinc/07/85/39/168078539.db2.gz	VIPCJSCBXJTMQM-HWKANZROSA-N	0	0	142.154	0.695	10	30		ACEERN
COC(=O)/C=C\[C@@H]1C[C@@H]1C=O	39062541	168079079	/nfs/dbraw/zinc/07/90/79/168079079.db2.gz	XUXLRGRWWVBQLY-VZXHJCIISA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)/C=C\[C@@H]1C[C@H]1C=O	39062545	168079188	/nfs/dbraw/zinc/07/91/88/168079188.db2.gz	XUXLRGRWWVBQLY-SUPXCHNOSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)/C=C/C(C)(C)C=O	75542406	168079305	/nfs/dbraw/zinc/07/93/05/168079305.db2.gz	PQYQYXVPCDQASM-SNAWJCMRSA-N	0	0	156.181	0.941	10	30		ACEERN
COC(=O)CNC1=NCCCS1	34971991	168079727	/nfs/dbraw/zinc/07/97/27/168079727.db2.gz	BQLWNGNNAYCSLI-UHFFFAOYSA-N	0	0	188.252	0.242	10	30		ACEERN
COC(=O)CNC=S	34087425	168079867	/nfs/dbraw/zinc/07/98/67/168079867.db2.gz	BEMHKVUNDGZRBB-UHFFFAOYSA-N	0	0	133.172	0.118	10	30		ACEERN
COC(=O)CNC1=NC[C@H](C)S1	35294877	168080023	/nfs/dbraw/zinc/08/00/23/168080023.db2.gz	MFCKQYRHQFSNQJ-YFKPBYRVSA-N	0	0	188.252	0.240	10	30		ACEERN
COC(=O)CNC1=N[C@@H](C)CS1	35294875	168080332	/nfs/dbraw/zinc/08/03/32/168080332.db2.gz	JYPWVFJMIXUVCF-YFKPBYRVSA-N	0	0	188.252	0.240	10	30		ACEERN
COC(=O)/N=C1/C(=O)OCC1(C)C	100042313	168080446	/nfs/dbraw/zinc/08/04/46/168080446.db2.gz	YDOGBIBYYXXXPV-UITAMQMPSA-N	0	0	185.179	0.777	10	30		ACEERN
COC(=O)/N=C\N(C)C	39077795	168080481	/nfs/dbraw/zinc/08/04/81/168080481.db2.gz	AIEYRRTZNCAQEM-XQRVVYSFSA-N	0	0	130.147	0.343	10	30		ACEERN
COC(=O)C(=O)/C=C(/C)OC	96319563	168080497	/nfs/dbraw/zinc/08/04/97/168080497.db2.gz	XZHFIYDULUGXRS-PLNGDYQASA-N	0	0	158.153	0.279	10	30		ACEERN
COC(=O)CNC1=NC[C@@H](C)S1	35294876	168080545	/nfs/dbraw/zinc/08/05/45/168080545.db2.gz	MFCKQYRHQFSNQJ-RXMQYKEDSA-N	0	0	188.252	0.240	10	30		ACEERN
COC(=O)C(O)=CC(=O)c1ccco1	95483620	168080827	/nfs/dbraw/zinc/08/08/27/168080827.db2.gz	JXPFNTBWWRCPOU-WAYWQWQTSA-N	0	0	196.158	0.921	10	30		ACEERN
COC(=O)CNC1=N[C@H](C)CS1	35294874	168080883	/nfs/dbraw/zinc/08/08/83/168080883.db2.gz	JYPWVFJMIXUVCF-RXMQYKEDSA-N	0	0	188.252	0.240	10	30		ACEERN
COC(=O)C1=CCCCC1=O	34408115	168081576	/nfs/dbraw/zinc/08/15/76/168081576.db2.gz	CJTBWDJSTLSONF-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
COC(=O)C1(C)C=CC(=O)C=C1	62718203	168081655	/nfs/dbraw/zinc/08/16/55/168081655.db2.gz	BNFRKSGZHQBUBR-UHFFFAOYSA-N	0	0	166.176	0.861	10	30		ACEERN
COC(=O)C1=C2NCC[C@H]2CCC1=O	238315858	168081794	/nfs/dbraw/zinc/08/17/94/168081794.db2.gz	DYSOWVSWPTVAQA-ZCFIWIBFSA-N	0	0	195.218	0.386	10	30		ACEERN
COC(=O)C1(CS)CC1	21982992	168082001	/nfs/dbraw/zinc/08/20/01/168082001.db2.gz	GTVUCYSDUPFAFI-UHFFFAOYSA-N	0	0	146.211	0.869	10	30		ACEERN
COC(=O)C1=C(C)C(=O)C1	39087235	168082326	/nfs/dbraw/zinc/08/23/26/168082326.db2.gz	XLUNGYMSEPTJFR-UHFFFAOYSA-N	0	0	140.138	0.449	10	30		ACEERN
COC(=O)C1=CCCC1=O	39087291	168082345	/nfs/dbraw/zinc/08/23/45/168082345.db2.gz	QBYLSTQGSZWFSK-UHFFFAOYSA-N	0	0	140.138	0.449	10	30		ACEERN
COC(=O)C1=C2NCC[C@@H]2CCC1=O	238315849	168082388	/nfs/dbraw/zinc/08/23/88/168082388.db2.gz	DYSOWVSWPTVAQA-LURJTMIESA-N	0	0	195.218	0.386	10	30		ACEERN
COC(=O)C1(C=O)CCCC1	34566946	168082394	/nfs/dbraw/zinc/08/23/94/168082394.db2.gz	YGQQKLBBWIBWKJ-UHFFFAOYSA-N	0	0	156.181	0.919	10	30		ACEERN
COC(=O)C1C=CC(=O)C=C1	100238225	168083024	/nfs/dbraw/zinc/08/30/24/168083024.db2.gz	JOLYVYORCXSAOR-UHFFFAOYSA-N	0	0	152.149	0.471	10	30		ACEERN
COC(=O)C1=CSCCC1=O	1591226	168083645	/nfs/dbraw/zinc/08/36/45/168083645.db2.gz	BVMDOXHGBBKJNB-UHFFFAOYSA-N	0	0	172.205	0.749	10	30		ACEERN
COC(=O)C1=CNC=CC1C#N	75545978	168083891	/nfs/dbraw/zinc/08/38/91/168083891.db2.gz	NLJTWLPTVJKEEX-LURJTMIESA-N	0	0	164.164	0.300	10	30		ACEERN
COC(=O)C1=CNC=CC1C#N	75545976	168084087	/nfs/dbraw/zinc/08/40/87/168084087.db2.gz	NLJTWLPTVJKEEX-ZCFIWIBFSA-N	0	0	164.164	0.300	10	30		ACEERN
COC(=O)CCCN(C)[C@H](C)C#N	45143848	168084804	/nfs/dbraw/zinc/08/48/04/168084804.db2.gz	AICNGUOFWLSBKG-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
COC(=O)CCCN(C)[C@@H](C)C#N	45143846	168085063	/nfs/dbraw/zinc/08/50/63/168085063.db2.gz	AICNGUOFWLSBKG-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
COC(=O)CC(C)(C)C=O	39258803	168085227	/nfs/dbraw/zinc/08/52/27/168085227.db2.gz	RLJBQDVDJONDQX-UHFFFAOYSA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)CCCC#CCO	36437738	168085283	/nfs/dbraw/zinc/08/52/83/168085283.db2.gz	MJJQYDLZLSJJMW-UHFFFAOYSA-N	0	0	156.181	0.325	10	30	in-vitro	ACEERN
COC(=O)CCCC#CCCO	40835981	168086085	/nfs/dbraw/zinc/08/60/85/168086085.db2.gz	PLHUQXLGDPCPPU-UHFFFAOYSA-N	0	0	170.208	0.716	10	30		ACEERN
COC(=O)CCC(=O)/C=C/N(C)C	72416184	168086152	/nfs/dbraw/zinc/08/61/52/168086152.db2.gz	YEZAXWWVDPNQJY-VOTSOKGWSA-N	0	0	185.223	0.584	10	30		ACEERN
COC(=O)CCN[C@H](C)C#N	43515046	168086615	/nfs/dbraw/zinc/08/66/15/168086615.db2.gz	CLXHQRMYUWUSFH-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)CCC[C@H]1O[C@H]1CO	100282617	168086864	/nfs/dbraw/zinc/08/68/64/168086864.db2.gz	ZWGPMXJKSSFLBU-RQJHMYQMSA-N	0	0	174.196	0.089	10	30		ACEERN
COC(=O)CCC[C@H]1O[C@H]1C=O	39333660	168087022	/nfs/dbraw/zinc/08/70/22/168087022.db2.gz	HSJFBBYZKRQFKA-RQJHMYQMSA-N	0	0	172.180	0.296	10	30		ACEERN
COC(=O)CCC[C@@H]1O[C@@H]1C=O	39333662	168087066	/nfs/dbraw/zinc/08/70/66/168087066.db2.gz	HSJFBBYZKRQFKA-NKWVEPMBSA-N	0	0	172.180	0.296	10	30		ACEERN
COC(=O)CCC[C@H]1O[C@@H]1CO	2516096	168087125	/nfs/dbraw/zinc/08/71/25/168087125.db2.gz	ZWGPMXJKSSFLBU-RNFRBKRXSA-N	0	0	174.196	0.089	10	30		ACEERN
COC(=O)CCN(C)[C@@H](C)C#N	50067778	168087185	/nfs/dbraw/zinc/08/71/85/168087185.db2.gz	HWUJQPWTOCKQAI-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
COC(=O)CCC[C@@H]1O[C@@H]1CO	100282610	168087309	/nfs/dbraw/zinc/08/73/09/168087309.db2.gz	ZWGPMXJKSSFLBU-NKWVEPMBSA-N	0	0	174.196	0.089	10	30		ACEERN
COC(=O)CCN[C@@H](C)C#N	43515045	168087335	/nfs/dbraw/zinc/08/73/35/168087335.db2.gz	CLXHQRMYUWUSFH-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)CCN(C)C(=O)[C@H](C)C#N	44826633	168087510	/nfs/dbraw/zinc/08/75/10/168087510.db2.gz	KRMAADKVEVWINV-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
COC(=O)CCC[C@H]1O[C@@H]1C=O	39333661	168087565	/nfs/dbraw/zinc/08/75/65/168087565.db2.gz	HSJFBBYZKRQFKA-RNFRBKRXSA-N	0	0	172.180	0.296	10	30		ACEERN
COC(=O)CCN(C)C(=O)[C@@H](C)C#N	44826632	168087588	/nfs/dbraw/zinc/08/75/88/168087588.db2.gz	KRMAADKVEVWINV-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
COC(=O)CCC[C@@H]1O[C@H]1C=O	39168403	168087600	/nfs/dbraw/zinc/08/76/00/168087600.db2.gz	HSJFBBYZKRQFKA-BQBZGAKWSA-N	0	0	172.180	0.296	10	30		ACEERN
COC(=O)CCN(C)[C@H](C)C#N	50067779	168087609	/nfs/dbraw/zinc/08/76/09/168087609.db2.gz	HWUJQPWTOCKQAI-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
COC(=O)CCNCCC#N	37488913	168087976	/nfs/dbraw/zinc/08/79/76/168087976.db2.gz	XUDYUVVLFAPNSN-UHFFFAOYSA-N	0	0	156.185	0.053	10	30		ACEERN
COC(=O)CN(C(C)C)[C@H](C)C#N	50063467	168088649	/nfs/dbraw/zinc/08/86/49/168088649.db2.gz	LFRZUYSOUPXNRP-MRVPVSSYSA-N	0	0	184.239	0.782	10	30		ACEERN
COC(=O)CC[C@H](C)C=O	75529500	168088667	/nfs/dbraw/zinc/08/86/67/168088667.db2.gz	BNMZOZSVBKIOIW-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)CC[C@@H](C)C=O	75529502	168089033	/nfs/dbraw/zinc/08/90/33/168089033.db2.gz	BNMZOZSVBKIOIW-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)CCSCC=O	39592661	168089047	/nfs/dbraw/zinc/08/90/47/168089047.db2.gz	NGWIFDMMRFVKGE-UHFFFAOYSA-N	0	0	162.210	0.482	10	30		ACEERN
COC(=O)CN(C(C)C)[C@@H](C)C#N	50063466	168089054	/nfs/dbraw/zinc/08/90/54/168089054.db2.gz	LFRZUYSOUPXNRP-QMMMGPOBSA-N	0	0	184.239	0.782	10	30		ACEERN
COC(=O)CN(C(=O)CC#N)C(C)C	42718250	168090068	/nfs/dbraw/zinc/09/00/68/168090068.db2.gz	OEJPOULDBSGQSA-UHFFFAOYSA-N	0	0	198.222	0.310	10	30		ACEERN
COC(=O)CNC(=O)[C@H](C#N)C(C)C	44810626	168090431	/nfs/dbraw/zinc/09/04/31/168090431.db2.gz	SMPWJRRFKNUTCB-SSDOTTSWSA-N	0	0	198.222	0.071	10	30		ACEERN
COC(=O)CNCCCCC#N	42222431	168090753	/nfs/dbraw/zinc/09/07/53/168090753.db2.gz	AIEFLSZKXXVWRV-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
COC(=O)CNCCCC#N	20037757	168090917	/nfs/dbraw/zinc/09/09/17/168090917.db2.gz	LGMWVOMAPNBZHZ-UHFFFAOYSA-N	0	0	156.185	0.053	10	30		ACEERN
COC(=O)CNC(=O)[C@@H](C#N)C(C)C	44810628	168091275	/nfs/dbraw/zinc/09/12/75/168091275.db2.gz	SMPWJRRFKNUTCB-ZETCQYMHSA-N	0	0	198.222	0.071	10	30		ACEERN
COC(=O)CNC(C)(C)C#N	20177738	168091460	/nfs/dbraw/zinc/09/14/60/168091460.db2.gz	YHIOXIJZCUDXMU-UHFFFAOYSA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)CN[C@H]1CCCC[C@@H]1C#N	54822904	168092768	/nfs/dbraw/zinc/09/27/68/168092768.db2.gz	HIEIBFFHILYVEX-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)CNc1ncccc1C#N	19473812	168093122	/nfs/dbraw/zinc/09/31/22/168093122.db2.gz	MFPDTAGMDDYHFM-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
COC(=O)CNc1cc(C#N)ccn1	19516266	168093296	/nfs/dbraw/zinc/09/32/96/168093296.db2.gz	KJSNCZPBXPDQAK-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
COC(=O)CN[C@H]1CCCC[C@H]1C#N	54822906	168093336	/nfs/dbraw/zinc/09/33/36/168093336.db2.gz	HIEIBFFHILYVEX-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)CN[C@@H]1CCC[C@@H]1C#N	54822899	168093360	/nfs/dbraw/zinc/09/33/60/168093360.db2.gz	POSUIUWHDQENNU-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)CN[C@@H]1CCCC[C@@H]1C#N	54822903	168093369	/nfs/dbraw/zinc/09/33/69/168093369.db2.gz	HIEIBFFHILYVEX-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)CN[C@H]1CCC[C@@H]1C#N	54822900	168093400	/nfs/dbraw/zinc/09/34/00/168093400.db2.gz	POSUIUWHDQENNU-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)CN[C@@H]1CCC[C@H]1C#N	54822901	168093435	/nfs/dbraw/zinc/09/34/35/168093435.db2.gz	POSUIUWHDQENNU-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)CNc1ccc(C#N)cn1	19426357	168093548	/nfs/dbraw/zinc/09/35/48/168093548.db2.gz	LQUZQWAHCGMCFL-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
COC(=O)CNc1ccnc(C#N)c1	61811606	168093606	/nfs/dbraw/zinc/09/36/06/168093606.db2.gz	VBHUBZDZLFXODY-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
COC(=O)CN[C@@H]1CCCC[C@H]1C#N	54822905	168093794	/nfs/dbraw/zinc/09/37/94/168093794.db2.gz	HIEIBFFHILYVEX-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
COC(=O)CSCC=O	43803885	168093799	/nfs/dbraw/zinc/09/37/99/168093799.db2.gz	DTNUXRBBSXONGB-UHFFFAOYSA-N	0	0	148.183	0.092	10	30		ACEERN
COC(=O)CN[C@H]1CCC[C@H]1C#N	54822902	168094099	/nfs/dbraw/zinc/09/40/99/168094099.db2.gz	POSUIUWHDQENNU-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
COC(=O)C[C@@H]1CCC[C@H](C=O)O1	75577088	168094255	/nfs/dbraw/zinc/09/42/55/168094255.db2.gz	MRMZMPVBDNDYMP-JGVFFNPUSA-N	0	0	186.207	0.686	10	30		ACEERN
COC(=O)C[C@H](C)C#N	49804403	168094505	/nfs/dbraw/zinc/09/45/05/168094505.db2.gz	IEMPSQXUZSEHEN-YFKPBYRVSA-N	0	0	127.143	0.709	10	30		ACEERN
COC(=O)C[C@@H]1CCC[C@@H](C=O)O1	75577090	168094654	/nfs/dbraw/zinc/09/46/54/168094654.db2.gz	MRMZMPVBDNDYMP-YUMQZZPRSA-N	0	0	186.207	0.686	10	30		ACEERN
COC(=O)C[C@@H](C)C#N	49804404	168094795	/nfs/dbraw/zinc/09/47/95/168094795.db2.gz	IEMPSQXUZSEHEN-RXMQYKEDSA-N	0	0	127.143	0.709	10	30		ACEERN
COC(=O)C[C@@H](C)CC=O	34159918	168095497	/nfs/dbraw/zinc/09/54/97/168095497.db2.gz	BZZBJWKYGKZPOE-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)C[C@@H](S)C(=O)OC	4362772	168095552	/nfs/dbraw/zinc/09/55/52/168095552.db2.gz	WTRNXHQNTGJCBK-SCSAIBSYSA-N	0	0	178.209	0.021	10	30		ACEERN
COC(=O)C[C@H](C)CC=O	34159919	168095763	/nfs/dbraw/zinc/09/57/63/168095763.db2.gz	BZZBJWKYGKZPOE-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)Cc1[nH]ccc1C#N	39233651	168096080	/nfs/dbraw/zinc/09/60/80/168096080.db2.gz	IXEQIFQQOMTPBH-UHFFFAOYSA-N	0	0	164.164	0.602	10	30		ACEERN
COC(=O)C[C@H](S)C(=O)OC	5138610	168096334	/nfs/dbraw/zinc/09/63/34/168096334.db2.gz	WTRNXHQNTGJCBK-BYPYZUCNSA-N	0	0	178.209	0.021	10	30		ACEERN
COC(=O)C[C@H]1CCC[C@H](C=O)O1	75577089	168096759	/nfs/dbraw/zinc/09/67/59/168096759.db2.gz	MRMZMPVBDNDYMP-HTQZYQBOSA-N	0	0	186.207	0.686	10	30		ACEERN
COC(=O)Cc1ccc(O)c(C#N)c1	95932338	168096891	/nfs/dbraw/zinc/09/68/91/168096891.db2.gz	RPMNNBDHKIDBHU-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
COC(=O)C[C@H]1CCC[C@@H](C=O)O1	75577091	168096976	/nfs/dbraw/zinc/09/69/76/168096976.db2.gz	MRMZMPVBDNDYMP-SFYZADRCSA-N	0	0	186.207	0.686	10	30		ACEERN
COC(=O)N(C)[C@H](C)C#N	45143094	168098099	/nfs/dbraw/zinc/09/80/99/168098099.db2.gz	WJRFSTBOBDFPTC-RXMQYKEDSA-N	0	0	142.158	0.597	10	30		ACEERN
COC(=O)N(C)CCC#N	19833831	168098409	/nfs/dbraw/zinc/09/84/09/168098409.db2.gz	NIPZSDYZOGELGK-UHFFFAOYSA-N	0	0	142.158	0.598	10	30		ACEERN
COC(=O)N(C)CC#N	39077640	168098703	/nfs/dbraw/zinc/09/87/03/168098703.db2.gz	MCPVWAYSGAGAJG-UHFFFAOYSA-N	0	0	128.131	0.208	10	30		ACEERN
COC(=O)N/C=C\C(C)=O	39069309	168098755	/nfs/dbraw/zinc/09/87/55/168098755.db2.gz	BDGSNHFGXDDODE-ARJAWSKDSA-N	0	0	143.142	0.445	10	30		ACEERN
COC(=O)N(C)[C@@H](C)C#N	45143092	168098815	/nfs/dbraw/zinc/09/88/15/168098815.db2.gz	WJRFSTBOBDFPTC-YFKPBYRVSA-N	0	0	142.158	0.597	10	30		ACEERN
COC(=O)Cc1ccnc(C#N)c1	14986327	168099020	/nfs/dbraw/zinc/09/90/20/168099020.db2.gz	RZTBBEUAWIPDPR-UHFFFAOYSA-N	0	0	176.175	0.669	10	30	in-vitro	ACEERN
COC(=O)N1CC(=O)C=CC1(C)C	39126340	168099772	/nfs/dbraw/zinc/09/97/72/168099772.db2.gz	BCWIKKDYMPCRFU-UHFFFAOYSA-N	0	0	183.207	0.972	10	30		ACEERN
COC(=O)N1CCC(N)(C#N)CC1	31771666	168099817	/nfs/dbraw/zinc/09/98/17/168099817.db2.gz	HPKHHILQKFHCRY-UHFFFAOYSA-N	0	0	183.211	0.070	10	30		ACEERN
COC(=O)N1C=C[C@H](O)[C@@H](C#N)C1	75575862	168099829	/nfs/dbraw/zinc/09/98/29/168099829.db2.gz	JACYVAOTZRPASS-BQBZGAKWSA-N	0	0	182.179	0.083	10	30		ACEERN
COC(=O)N1CCCC[C@@H]1C=O	45823827	168099834	/nfs/dbraw/zinc/09/98/34/168099834.db2.gz	IVVFDAMXVSYIBJ-SSDOTTSWSA-N	0	0	171.196	0.806	10	30		ACEERN
COC(=O)N1C/C(=N\O)N=C1C	38810233	168099848	/nfs/dbraw/zinc/09/98/48/168099848.db2.gz	FRHLIRNUDREDRQ-VMPITWQZSA-N	0	0	171.156	0.275	10	30		ACEERN
COC(=O)N1C=C(C(C)=O)CC1	39072599	168099913	/nfs/dbraw/zinc/09/99/13/168099913.db2.gz	FXPMPQWGQXJSMQ-UHFFFAOYSA-N	0	0	169.180	0.931	10	30		ACEERN
COC(=O)N1C=C[C@H](O)[C@H](C#N)C1	75575863	168099998	/nfs/dbraw/zinc/09/99/98/168099998.db2.gz	JACYVAOTZRPASS-RQJHMYQMSA-N	0	0	182.179	0.083	10	30		ACEERN
COC(=O)N1CCC[C@@H]1C#N	39087885	168100136	/nfs/dbraw/zinc/10/01/36/168100136.db2.gz	XBDFKCSCGXJCGD-ZCFIWIBFSA-N	0	0	154.169	0.741	10	30		ACEERN
COC(=O)N1CCC(=NO)CC1	19816497	168100139	/nfs/dbraw/zinc/10/01/39/168100139.db2.gz	ZNLDKUKIMOAWBM-UHFFFAOYSA-N	0	0	172.184	0.679	10	30		ACEERN
COC(=O)N1CCC[C@H]1C=O	39063115	168100356	/nfs/dbraw/zinc/10/03/56/168100356.db2.gz	IVBHFRNHMUYYEM-LURJTMIESA-N	0	0	157.169	0.416	10	30		ACEERN
COC(=O)N1C=C/C(=N/C#N)CC1	255988774	168100505	/nfs/dbraw/zinc/10/05/05/168100505.db2.gz	MVOXXBIOMSIFQT-YFHOEESVSA-N	0	0	179.179	0.894	10	30		ACEERN
COC(=O)N1C=CC(=NC#N)CC1	255988773	168100575	/nfs/dbraw/zinc/10/05/75/168100575.db2.gz	MVOXXBIOMSIFQT-UHFFFAOYSA-N	0	0	179.179	0.894	10	30		ACEERN
COC(=O)N1CCC[C@@]2(CO2)C1	39139182	168100633	/nfs/dbraw/zinc/10/06/33/168100633.db2.gz	SATKCFUXTJCXHY-QMMMGPOBSA-N	0	0	171.196	0.618	10	30		ACEERN
COC(=O)N1CC=C(C(C)=O)CC1	38363350	168100707	/nfs/dbraw/zinc/10/07/07/168100707.db2.gz	LTOFGEGRHLUUGJ-UHFFFAOYSA-N	0	0	183.207	0.974	10	30		ACEERN
COC(=O)N1CCC[C@]2(CO2)C1	39139181	168100935	/nfs/dbraw/zinc/10/09/35/168100935.db2.gz	SATKCFUXTJCXHY-MRVPVSSYSA-N	0	0	171.196	0.618	10	30		ACEERN
COC(=O)N1CC=CC(=O)C1	39087906	168100963	/nfs/dbraw/zinc/10/09/63/168100963.db2.gz	CKSQILOEOPNHGL-UHFFFAOYSA-N	0	0	155.153	0.194	10	30		ACEERN
COC(=O)N1C=C/C(=N\C#N)CC1	95930614	168100976	/nfs/dbraw/zinc/10/09/76/168100976.db2.gz	MVOXXBIOMSIFQT-JXMROGBWSA-N	0	0	179.179	0.894	10	30		ACEERN
COC(=O)N1CCC[C@H]1CC=O	206796120	168101032	/nfs/dbraw/zinc/10/10/32/168101032.db2.gz	BPNYEKXCWRKZAB-ZETCQYMHSA-N	0	0	171.196	0.806	10	30		ACEERN
COC(=O)N1CC=C(C(C)=O)C1	39072438	168101046	/nfs/dbraw/zinc/10/10/46/168101046.db2.gz	HMKRZKBFOWXCEM-UHFFFAOYSA-N	0	0	169.180	0.584	10	30		ACEERN
COC(=O)N1C=C[C@@H](O)[C@H](C#N)C1	75575861	168101129	/nfs/dbraw/zinc/10/11/29/168101129.db2.gz	JACYVAOTZRPASS-RNFRBKRXSA-N	0	0	182.179	0.083	10	30		ACEERN
COC(=O)N1CCC[C@H]1C#N	39087886	168101144	/nfs/dbraw/zinc/10/11/44/168101144.db2.gz	XBDFKCSCGXJCGD-LURJTMIESA-N	0	0	154.169	0.741	10	30		ACEERN
COC(=O)N1CCC[C@@H]1C=O	39063113	168101230	/nfs/dbraw/zinc/10/12/30/168101230.db2.gz	IVBHFRNHMUYYEM-ZCFIWIBFSA-N	0	0	157.169	0.416	10	30		ACEERN
COC(=O)N1CCC[C@@H]1CC=O	206796079	168101240	/nfs/dbraw/zinc/10/12/40/168101240.db2.gz	BPNYEKXCWRKZAB-SSDOTTSWSA-N	0	0	171.196	0.806	10	30		ACEERN
COC(=O)N1CCCC[C@H]1C=O	45823828	168101251	/nfs/dbraw/zinc/10/12/51/168101251.db2.gz	IVVFDAMXVSYIBJ-ZETCQYMHSA-N	0	0	171.196	0.806	10	30		ACEERN
COC(=O)N[C@@H](C=O)C(C)C	39147567	168101640	/nfs/dbraw/zinc/10/16/40/168101640.db2.gz	YAMHDRREYFPYAD-LURJTMIESA-N	0	0	159.185	0.566	10	30		ACEERN
COC(=O)N1[C@H](C#N)CC[C@H]1C=O	39116520	168102037	/nfs/dbraw/zinc/10/20/37/168102037.db2.gz	MAGHLSNUBRXMPQ-BQBZGAKWSA-N	0	0	182.179	0.308	10	30		ACEERN
COC(=O)NC(C)(C)C#N	40349688	168102153	/nfs/dbraw/zinc/10/21/53/168102153.db2.gz	VUACGGLPPMLLSG-UHFFFAOYSA-N	0	0	142.158	0.645	10	30		ACEERN
COC(=O)NC1(C#N)CCN(C)CC1	40366609	168102541	/nfs/dbraw/zinc/10/25/41/168102541.db2.gz	HTCULPYKLWZRQS-UHFFFAOYSA-N	0	0	197.238	0.330	10	30		ACEERN
COC(=O)NC[C@]1(C)CO1	36466198	168102559	/nfs/dbraw/zinc/10/25/59/168102559.db2.gz	SBSNRMYHXFMJOV-ZCFIWIBFSA-N	0	0	145.158	0.131	10	30		ACEERN
COC(=O)N1[C@H](C=O)CC[C@@H]1C#N	39116522	168102707	/nfs/dbraw/zinc/10/27/07/168102707.db2.gz	MAGHLSNUBRXMPQ-RQJHMYQMSA-N	0	0	182.179	0.308	10	30		ACEERN
COC(=O)NCCS	39270298	168102799	/nfs/dbraw/zinc/10/27/99/168102799.db2.gz	TWMXAGZGOYZGSF-UHFFFAOYSA-N	0	0	135.188	0.272	10	30		ACEERN
COC(=O)N[C@H](C=O)C(C)C	39147566	168103196	/nfs/dbraw/zinc/10/31/96/168103196.db2.gz	YAMHDRREYFPYAD-ZCFIWIBFSA-N	0	0	159.185	0.566	10	30		ACEERN
COC(=O)[C@@H](C#N)c1ccccn1	13208081	168103202	/nfs/dbraw/zinc/10/32/02/168103202.db2.gz	KGUXRSBFGKMZAT-ZETCQYMHSA-N	0	0	176.175	0.862	10	30		ACEERN
COC(=O)[C@@H](C)CC#N	33506472	168103433	/nfs/dbraw/zinc/10/34/33/168103433.db2.gz	OPJCVJWGOWBMJU-YFKPBYRVSA-N	0	0	127.143	0.709	10	30		ACEERN
C#CC(=O)N1CCCCC[C@@H]1CO	135349810	343959587	/nfs/dbraw/zinc/95/95/87/343959587.db2.gz	OHDYBSWLCOCZLI-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
COC(=O)C(C#N)n1cccn1	39058452	168103974	/nfs/dbraw/zinc/10/39/74/168103974.db2.gz	COMLGZYDICPQFH-ZCFIWIBFSA-N	0	0	165.152	0.121	10	30		ACEERN
COC(=O)Nc1[nH]cnc1C#N	196117340	168104214	/nfs/dbraw/zinc/10/42/14/168104214.db2.gz	GUIPWVCBKIXQPZ-UHFFFAOYSA-N	0	0	166.140	0.460	10	30		ACEERN
COC(=O)OC#CC(C)=O	39069170	168104339	/nfs/dbraw/zinc/10/43/39/168104339.db2.gz	LNZHVONNOFPCTM-UHFFFAOYSA-N	0	0	142.110	0.319	10	30		ACEERN
COC(=O)[C@@H](C)CCC=O	39340942	168104531	/nfs/dbraw/zinc/10/45/31/168104531.db2.gz	KXCKDTPERALVNQ-LURJTMIESA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)[C@@H](C)N(CCC#N)C1CC1	43628570	168105020	/nfs/dbraw/zinc/10/50/20/168105020.db2.gz	IKTNMIQWEKVKSE-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)[C@@H](C)NC[C@@H](C)C#N	49360060	168105508	/nfs/dbraw/zinc/10/55/08/168105508.db2.gz	QDRIAFMPGCOLNF-NKWVEPMBSA-N	0	0	170.212	0.297	10	30		ACEERN
COC(=O)[C@@H](C)NCCCC#N	42223366	168105562	/nfs/dbraw/zinc/10/55/62/168105562.db2.gz	XZOJJZPKELEKBS-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
COC(=O)[C@@H](C)N[C@@H](C)C#N	43515467	168105599	/nfs/dbraw/zinc/10/55/99/168105599.db2.gz	WGCJSBHHCJDSRO-NTSWFWBYSA-N	0	0	156.185	0.050	10	30		ACEERN
COC(=O)[C@@H](C)NCCCCC#N	42223422	168105724	/nfs/dbraw/zinc/10/57/24/168105724.db2.gz	DDVNCZSRAODFEY-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
COC(=O)[C@@H](C)NC[C@H](C)C#N	49360056	168105745	/nfs/dbraw/zinc/10/57/45/168105745.db2.gz	QDRIAFMPGCOLNF-RNFRBKRXSA-N	0	0	170.212	0.297	10	30		ACEERN
COC(=O)[C@@H](C)NCCC#N	42223372	168106177	/nfs/dbraw/zinc/10/61/77/168106177.db2.gz	FXYBNKHRGLRMMP-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)[C@@H](C)N[C@H](C)C#N	43515468	168106244	/nfs/dbraw/zinc/10/62/44/168106244.db2.gz	WGCJSBHHCJDSRO-PHDIDXHHSA-N	0	0	156.185	0.050	10	30		ACEERN
COC(=O)[C@@H](C)CN(C)[C@@H](C)C#N	50068846	168106367	/nfs/dbraw/zinc/10/63/67/168106367.db2.gz	QNSSWKKFVVTUJJ-YUMQZZPRSA-N	0	0	184.239	0.639	10	30		ACEERN
COC(=O)[C@@H](C)N1CCCC[C@@H]1C#N	70662704	168106486	/nfs/dbraw/zinc/10/64/86/168106486.db2.gz	LKTNLARLJDYMCI-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)[C@@H](N)c1cccc(C#N)c1	95533133	168107909	/nfs/dbraw/zinc/10/79/09/168107909.db2.gz	RNACAXWAKLWJCG-VIFPVBQESA-N	0	0	190.202	0.731	10	30		ACEERN
COC(=O)[C@@H](N)CCCS	34060615	168108143	/nfs/dbraw/zinc/10/81/43/168108143.db2.gz	JIHZABQZPMUCNH-YFKPBYRVSA-N	0	0	163.242	0.197	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=C[C@H]1C	39059535	168108797	/nfs/dbraw/zinc/10/87/97/168108797.db2.gz	FPYJBTNANPQLOT-VDTYLAMSSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=C(N)C[C@@H]1C	100904382	168108895	/nfs/dbraw/zinc/10/88/95/168108895.db2.gz	WHIUCLBLPSUVOH-XNCJUZBTSA-N	0	0	183.207	0.227	10	30		ACEERN
COC(=O)[C@@H]1CC=CC1=O	39087292	168108900	/nfs/dbraw/zinc/10/89/00/168108900.db2.gz	RTPQULHYIALBMH-RXMQYKEDSA-N	0	0	140.138	0.305	10	30		ACEERN
COC(=O)[C@@H]1C(=O)CC(=O)C[C@@H]1C	100390060	168109068	/nfs/dbraw/zinc/10/90/68/168109068.db2.gz	SEBIQMPNDQLYOX-XNCJUZBTSA-N	0	0	184.191	0.826	10	30	in-vitro	ACEERN
COC(=O)[C@@H]1C=CCC[C@@H]1C=O	75556076	168109251	/nfs/dbraw/zinc/10/92/51/168109251.db2.gz	SSLXRSOROQKIJL-HTQZYQBOSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)[C@@H](N[C@H](C)C#N)C(C)C	43514843	168109302	/nfs/dbraw/zinc/10/93/02/168109302.db2.gz	CPCZDIBAKCVZKN-SFYZADRCSA-N	0	0	184.239	0.686	10	30		ACEERN
COC(=O)[C@@H]1CC(=O)C[C@H]1C#N	21987025	168109363	/nfs/dbraw/zinc/10/93/63/168109363.db2.gz	WABYAOXAHWGEGQ-CAHLUQPWSA-N	0	0	167.164	0.278	10	30		ACEERN
COC(=O)[C@@H]1CC(=O)C=CO1	34599083	168109389	/nfs/dbraw/zinc/10/93/89/168109389.db2.gz	LRTKXTUIEPQWFL-LURJTMIESA-N	0	0	156.137	0.031	10	30		ACEERN
COC(=O)[C@@H]1C=CCC[C@H]1C=O	75556083	168109527	/nfs/dbraw/zinc/10/95/27/168109527.db2.gz	SSLXRSOROQKIJL-JGVFFNPUSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)[C@@H](N[C@@H](C)C#N)C(C)C	43514841	168109718	/nfs/dbraw/zinc/10/97/18/168109718.db2.gz	CPCZDIBAKCVZKN-YUMQZZPRSA-N	0	0	184.239	0.686	10	30		ACEERN
COC(=O)[C@@H]1CC(=O)C2=C1CCCO2	39112562	168110043	/nfs/dbraw/zinc/11/00/43/168110043.db2.gz	KALDPRPXSLIUNY-SSDOTTSWSA-N	0	0	196.202	0.813	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=C[C@@H]1C	39059536	168110149	/nfs/dbraw/zinc/11/01/49/168110149.db2.gz	FPYJBTNANPQLOT-FSPLSTOPSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)[C@@H]1C(=O)C=C(N)C[C@H]1C	100904378	168110220	/nfs/dbraw/zinc/11/02/20/168110220.db2.gz	WHIUCLBLPSUVOH-XRGYYRRGSA-N	0	0	183.207	0.227	10	30		ACEERN
COC(=O)[C@@H]1C(=O)CC(=O)C[C@H]1C	6995852	168110253	/nfs/dbraw/zinc/11/02/53/168110253.db2.gz	SEBIQMPNDQLYOX-XRGYYRRGSA-N	0	0	184.191	0.826	10	30	in-vitro	ACEERN
C#CC[C@H](C)NC(=O)C=C	135369691	343960080	/nfs/dbraw/zinc/96/00/80/343960080.db2.gz	WNQFDROZAHDICP-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
COC(=O)[C@@H]1CCC/C1=N/O	100238810	168110678	/nfs/dbraw/zinc/11/06/78/168110678.db2.gz	WBOYJWWMGCEJFK-JVMJCINISA-N	0	0	157.169	0.790	10	30		ACEERN
N#C[C@H](CO)c1ccn2nccc2n1	135366000	343960081	/nfs/dbraw/zinc/96/00/81/343960081.db2.gz	DKXSPOARSQTVQA-SSDOTTSWSA-N	0	0	188.190	0.329	10	30		ACEERN
COC(=O)[C@@H]1C[C@@H](C#N)CN1C	39115887	168111139	/nfs/dbraw/zinc/11/11/39/168111139.db2.gz	KQVXTKOTFRAWDK-BQBZGAKWSA-N	0	0	168.196	0.003	10	30		ACEERN
COC(=O)[C@@H]1C[C@H](C#N)CN1C	255983809	168111205	/nfs/dbraw/zinc/11/12/05/168111205.db2.gz	KQVXTKOTFRAWDK-RQJHMYQMSA-N	0	0	168.196	0.003	10	30		ACEERN
COC(=O)[C@@H]1C[C@@H](O)C[C@@H]1C#N	104457912	168111630	/nfs/dbraw/zinc/11/16/30/168111630.db2.gz	ALWJXCPMGIIPHT-DSYKOEDSSA-N	0	0	169.180	0.070	10	30		ACEERN
COC(=O)[C@@H]1C[C@H](O)C[C@H]1C#N	21987027	168111861	/nfs/dbraw/zinc/11/18/61/168111861.db2.gz	ALWJXCPMGIIPHT-RRKCRQDMSA-N	0	0	169.180	0.070	10	30		ACEERN
COC(=O)[C@@H]1C[C@H](O)C[C@@H]1C#N	104457902	168112406	/nfs/dbraw/zinc/11/24/06/168112406.db2.gz	ALWJXCPMGIIPHT-FSDSQADBSA-N	0	0	169.180	0.070	10	30		ACEERN
COC(=O)[C@@H]1[C@H](C#N)C1(C)C	39087787	168113106	/nfs/dbraw/zinc/11/31/06/168113106.db2.gz	PPJGWWAFMKFKMB-WDSKDSINSA-N	0	0	153.181	0.955	10	30		ACEERN
COC(=O)[C@@](C)(C#N)CCC#N	75547128	168113421	/nfs/dbraw/zinc/11/34/21/168113421.db2.gz	CZYFLTYPZHWBSH-MRVPVSSYSA-N	0	0	166.180	0.993	10	30		ACEERN
COC(=O)[C@@H]1[C@@H](C=O)[C@H]1C	39061100	168113841	/nfs/dbraw/zinc/11/38/41/168113841.db2.gz	DEXGQGKAEAVNGD-SRQIZXRXSA-N	0	0	142.154	0.240	10	30		ACEERN
COC(=O)[C@@H]1[C@@H](C#N)C1(C)C	39087786	168114264	/nfs/dbraw/zinc/11/42/64/168114264.db2.gz	PPJGWWAFMKFKMB-RITPCOANSA-N	0	0	153.181	0.955	10	30		ACEERN
COC(=O)[C@@]1(C#N)C[C@H]1C#N	39087625	168114805	/nfs/dbraw/zinc/11/48/05/168114805.db2.gz	MXBPUAWYSUIFBG-CAHLUQPWSA-N	0	0	150.137	0.213	10	30		ACEERN
COC(=O)[C@H](C)CC#N	33506473	168114958	/nfs/dbraw/zinc/11/49/58/168114958.db2.gz	OPJCVJWGOWBMJU-RXMQYKEDSA-N	0	0	127.143	0.709	10	30		ACEERN
COC(=O)[C@@]1(N)CC(C)=C(C(C)=O)C1	39084383	168114966	/nfs/dbraw/zinc/11/49/66/168114966.db2.gz	BDMXYWSPIDTRLK-SNVBAGLBSA-N	0	0	197.234	0.556	10	30		ACEERN
COC(=O)[C@@]1(CC#N)CCC[NH2+]C1	221269957	168115024	/nfs/dbraw/zinc/11/50/24/168115024.db2.gz	QVQVVLSEJNXLDH-SECBINFHSA-N	0	0	182.223	0.443	10	30		ACEERN
COC(=O)C(C#N)n1cccn1	39058453	168115031	/nfs/dbraw/zinc/11/50/31/168115031.db2.gz	COMLGZYDICPQFH-LURJTMIESA-N	0	0	165.152	0.121	10	30		ACEERN
COC(=O)[C@@]1(C=O)CCCCN1C	75576850	168115191	/nfs/dbraw/zinc/11/51/91/168115191.db2.gz	FVAKOADJGOXMBH-VIFPVBQESA-N	0	0	185.223	0.213	10	30		ACEERN
COC(=O)[C@@]1([C@@H](O)c2ccco2)CO1	103209483	168115243	/nfs/dbraw/zinc/11/52/43/168115243.db2.gz	WGALOLVQNABXQM-CBAPKCEASA-N	0	0	198.174	0.255	10	30		ACEERN
COC(=O)[C@@]1(C#N)O[C@@H]1C(C)C	39104368	168115256	/nfs/dbraw/zinc/11/52/56/168115256.db2.gz	UKAHGYNCDGXMDN-SVRRBLITSA-N	0	0	169.180	0.477	10	30		ACEERN
COC(=O)[C@@]1(C)CC=CC1=O	39087848	168115400	/nfs/dbraw/zinc/11/54/00/168115400.db2.gz	HXGOTJQNHPFADK-QMMMGPOBSA-N	0	0	154.165	0.695	10	30		ACEERN
COC(=O)[C@@]1(C#N)C[C@@H]1C#N	39087623	168115418	/nfs/dbraw/zinc/11/54/18/168115418.db2.gz	MXBPUAWYSUIFBG-IYSWYEEDSA-N	0	0	150.137	0.213	10	30		ACEERN
COC(=O)[C@@]1(N)CCC(C)=C1C(C)=O	39084379	168115644	/nfs/dbraw/zinc/11/56/44/168115644.db2.gz	MKNVOPURFITVEY-SNVBAGLBSA-N	0	0	197.234	0.556	10	30		ACEERN
COC(=O)[C@@]1([C@H](O)c2ccco2)CO1	103209479	168115722	/nfs/dbraw/zinc/11/57/22/168115722.db2.gz	WGALOLVQNABXQM-APPZFPTMSA-N	0	0	198.174	0.255	10	30		ACEERN
C[S@](=O)CCNC1=CC(=O)CC1	135371703	343960097	/nfs/dbraw/zinc/96/00/97/343960097.db2.gz	ZJWDJBLKBNNAEK-GFCCVEGCSA-N	0	0	187.264	0.201	10	30		ACEERN
COC(=O)[C@@]1(C=O)C=CC1	39060749	168115883	/nfs/dbraw/zinc/11/58/83/168115883.db2.gz	UBFSFHLYXPBLSU-ZETCQYMHSA-N	0	0	140.138	0.305	10	30		ACEERN
COC(=O)[C@@]12CCC[C@@H]1O2	39087400	168115947	/nfs/dbraw/zinc/11/59/47/168115947.db2.gz	SZAQFDMOPZOEBX-CAHLUQPWSA-N	0	0	142.154	0.481	10	30		ACEERN
COC(=O)[C@H](C#N)c1ccccn1	5549922	168116060	/nfs/dbraw/zinc/11/60/60/168116060.db2.gz	KGUXRSBFGKMZAT-SSDOTTSWSA-N	0	0	176.175	0.862	10	30		ACEERN
COC(=O)[C@H](C)CCC=O	39340943	168116179	/nfs/dbraw/zinc/11/61/79/168116179.db2.gz	KXCKDTPERALVNQ-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
COC(=O)[C@@]1(C#N)O[C@H]1C(C)C	39104394	168116302	/nfs/dbraw/zinc/11/63/02/168116302.db2.gz	UKAHGYNCDGXMDN-XPUUQOCRSA-N	0	0	169.180	0.477	10	30		ACEERN
COC(=O)[C@H](C)NCCCC#N	42223364	168116538	/nfs/dbraw/zinc/11/65/38/168116538.db2.gz	XZOJJZPKELEKBS-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
COC(=O)[C@H](C)CN(C)C[C@@H](C)C#N	42455983	168116702	/nfs/dbraw/zinc/11/67/02/168116702.db2.gz	PJDRIQZJEWRTIH-DTWKUNHWSA-N	0	0	198.266	0.887	10	30		ACEERN
COC(=O)[C@H](C)N[C@H](C)C#N	43515466	168116895	/nfs/dbraw/zinc/11/68/95/168116895.db2.gz	WGCJSBHHCJDSRO-RITPCOANSA-N	0	0	156.185	0.050	10	30		ACEERN
C=CC[C@@H](C)N1C(=O)C=CC1=O	135364925	343960100	/nfs/dbraw/zinc/96/01/00/343960100.db2.gz	ZFOCYYFTSPYSDX-SSDOTTSWSA-N	0	0	165.192	0.876	10	30		ACEERN
COC(=O)[C@H](C)NC[C@@H](C)C#N	49360052	168117192	/nfs/dbraw/zinc/11/71/92/168117192.db2.gz	QDRIAFMPGCOLNF-BQBZGAKWSA-N	0	0	170.212	0.297	10	30		ACEERN
COC(=O)[C@H](C)CN(C)[C@@H](C)C#N	50068848	168117323	/nfs/dbraw/zinc/11/73/23/168117323.db2.gz	QNSSWKKFVVTUJJ-SFYZADRCSA-N	0	0	184.239	0.639	10	30		ACEERN
C=CC[C@H](C)N1C(=O)C=CC1=O	135364903	343960103	/nfs/dbraw/zinc/96/01/03/343960103.db2.gz	ZFOCYYFTSPYSDX-ZETCQYMHSA-N	0	0	165.192	0.876	10	30		ACEERN
COC(=O)[C@H](C)N(CCC#N)C1CC1	43628568	168117555	/nfs/dbraw/zinc/11/75/55/168117555.db2.gz	IKTNMIQWEKVKSE-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)[C@H](C)N1CCCC[C@@H]1C#N	70662703	168117615	/nfs/dbraw/zinc/11/76/15/168117615.db2.gz	LKTNLARLJDYMCI-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)[C@H](C)N[C@@H](C)C#N	43515465	168117695	/nfs/dbraw/zinc/11/76/95/168117695.db2.gz	WGCJSBHHCJDSRO-WDSKDSINSA-N	0	0	156.185	0.050	10	30		ACEERN
COC(=O)[C@H](C)N(C)[C@@H](C)C#N	45144404	168117806	/nfs/dbraw/zinc/11/78/06/168117806.db2.gz	NXOZIAOZVSOQPG-BQBZGAKWSA-N	0	0	170.212	0.392	10	30		ACEERN
COC(=O)[C@H](C)NC[C@H](C)C#N	49360048	168117877	/nfs/dbraw/zinc/11/78/77/168117877.db2.gz	QDRIAFMPGCOLNF-RQJHMYQMSA-N	0	0	170.212	0.297	10	30		ACEERN
COC(=O)[C@H](C)NCCC#N	42223370	168118083	/nfs/dbraw/zinc/11/80/83/168118083.db2.gz	FXYBNKHRGLRMMP-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
COC(=O)[C@H](C)NCCCCC#N	42223421	168118141	/nfs/dbraw/zinc/11/81/41/168118141.db2.gz	DDVNCZSRAODFEY-QMMMGPOBSA-N	0	0	184.239	0.831	10	30		ACEERN
C[S@@](=O)CCNC1=CC(=O)CC1	135371687	343960207	/nfs/dbraw/zinc/96/02/07/343960207.db2.gz	ZJWDJBLKBNNAEK-LBPRGKRZSA-N	0	0	187.264	0.201	10	30		ACEERN
COC(=O)[C@H](N)CCCS	34060614	168119036	/nfs/dbraw/zinc/11/90/36/168119036.db2.gz	JIHZABQZPMUCNH-RXMQYKEDSA-N	0	0	163.242	0.197	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=C[C@@H]1C	39059534	168120051	/nfs/dbraw/zinc/12/00/51/168120051.db2.gz	FPYJBTNANPQLOT-CAHLUQPWSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=C[C@H]1C	39059533	168120182	/nfs/dbraw/zinc/12/01/82/168120182.db2.gz	FPYJBTNANPQLOT-IYSWYEEDSA-N	0	0	154.165	0.551	10	30		ACEERN
COC(=O)[C@H]1CC(=O)C2=C1CCCO2	39112563	168120215	/nfs/dbraw/zinc/12/02/15/168120215.db2.gz	KALDPRPXSLIUNY-ZETCQYMHSA-N	0	0	196.202	0.813	10	30		ACEERN
COC(=O)[C@H](N[C@H](C)C#N)C(C)C	43514844	168120249	/nfs/dbraw/zinc/12/02/49/168120249.db2.gz	CPCZDIBAKCVZKN-HTQZYQBOSA-N	0	0	184.239	0.686	10	30		ACEERN
COC(=O)[C@H]1C=CCC[C@H]1C=O	75556087	168120258	/nfs/dbraw/zinc/12/02/58/168120258.db2.gz	SSLXRSOROQKIJL-YUMQZZPRSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=C(N)C[C@@H]1C	100904373	168120320	/nfs/dbraw/zinc/12/03/20/168120320.db2.gz	WHIUCLBLPSUVOH-YLWLKBPMSA-N	0	0	183.207	0.227	10	30		ACEERN
COC(=O)[C@H](N[C@@H](C)C#N)C(C)C	43514842	168120488	/nfs/dbraw/zinc/12/04/88/168120488.db2.gz	CPCZDIBAKCVZKN-JGVFFNPUSA-N	0	0	184.239	0.686	10	30		ACEERN
COC(=O)[C@H]1C(=O)CC(=O)C[C@H]1C	1022332	168120969	/nfs/dbraw/zinc/12/09/69/168120969.db2.gz	SEBIQMPNDQLYOX-SVGQVSJJSA-N	0	0	184.191	0.826	10	30	in-vitro	ACEERN
COC(=O)[C@H](N)c1cccc(C#N)c1	95533132	168120993	/nfs/dbraw/zinc/12/09/93/168120993.db2.gz	RNACAXWAKLWJCG-SECBINFHSA-N	0	0	190.202	0.731	10	30		ACEERN
COC(=O)[C@H]1C(=O)C=C(N)C[C@H]1C	100904371	168121224	/nfs/dbraw/zinc/12/12/24/168121224.db2.gz	WHIUCLBLPSUVOH-SVGQVSJJSA-N	0	0	183.207	0.227	10	30		ACEERN
COC(=O)[C@H]1CC(=O)C=CO1	39087965	168121480	/nfs/dbraw/zinc/12/14/80/168121480.db2.gz	LRTKXTUIEPQWFL-ZCFIWIBFSA-N	0	0	156.137	0.031	10	30		ACEERN
COC(=O)[C@H]1CC=CC1=O	39087293	168121484	/nfs/dbraw/zinc/12/14/84/168121484.db2.gz	RTPQULHYIALBMH-YFKPBYRVSA-N	0	0	140.138	0.305	10	30		ACEERN
COC(=O)[C@H]1C(=O)CC(=O)C[C@@H]1C	6995851	168121557	/nfs/dbraw/zinc/12/15/57/168121557.db2.gz	SEBIQMPNDQLYOX-YLWLKBPMSA-N	0	0	184.191	0.826	10	30	in-vitro	ACEERN
COC(=O)[C@H]1C=CCC[C@@H]1C=O	75556080	168121629	/nfs/dbraw/zinc/12/16/29/168121629.db2.gz	SSLXRSOROQKIJL-SFYZADRCSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)[C@H]1CCC/C1=N/O	100238811	168121808	/nfs/dbraw/zinc/12/18/08/168121808.db2.gz	WBOYJWWMGCEJFK-JCVXODEMSA-N	0	0	157.169	0.790	10	30		ACEERN
COC(=O)[C@]1(C#N)O[C@H]1C(C)C	39104396	168123700	/nfs/dbraw/zinc/12/37/00/168123700.db2.gz	UKAHGYNCDGXMDN-POYBYMJQSA-N	0	0	169.180	0.477	10	30		ACEERN
COC(=O)[C@](C)(C#N)CCC#N	75547133	168123900	/nfs/dbraw/zinc/12/39/00/168123900.db2.gz	CZYFLTYPZHWBSH-QMMMGPOBSA-N	0	0	166.180	0.993	10	30		ACEERN
COC(=O)[C@H]1[C@H](C)[C@H]1C=O	39061102	168124105	/nfs/dbraw/zinc/12/41/05/168124105.db2.gz	DEXGQGKAEAVNGD-PBXRRBTRSA-N	0	0	142.154	0.240	10	30		ACEERN
COC(=O)[C@]1(C)CC(=O)C=CO1	118550370	168124142	/nfs/dbraw/zinc/12/41/42/168124142.db2.gz	IAQUTCHQOAAEPA-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
COC(=O)[C@]1(C)CC=CC1=O	39087868	168124301	/nfs/dbraw/zinc/12/43/01/168124301.db2.gz	HXGOTJQNHPFADK-MRVPVSSYSA-N	0	0	154.165	0.695	10	30		ACEERN
COC(=O)[C@]1(C#N)C[C@@H]1C#N	39087622	168124458	/nfs/dbraw/zinc/12/44/58/168124458.db2.gz	MXBPUAWYSUIFBG-VDTYLAMSSA-N	0	0	150.137	0.213	10	30		ACEERN
COC(=O)[C@]1(C#N)O[C@@H]1C(C)C	39104395	168124479	/nfs/dbraw/zinc/12/44/79/168124479.db2.gz	UKAHGYNCDGXMDN-HTRCEHHLSA-N	0	0	169.180	0.477	10	30		ACEERN
COC(=O)[C@H]1[C@H](C#N)C1(C)C	39087785	168124522	/nfs/dbraw/zinc/12/45/22/168124522.db2.gz	PPJGWWAFMKFKMB-NTSWFWBYSA-N	0	0	153.181	0.955	10	30		ACEERN
COC(=O)[C@]1(C#N)C[C@H]1C#N	39087624	168124531	/nfs/dbraw/zinc/12/45/31/168124531.db2.gz	MXBPUAWYSUIFBG-FSPLSTOPSA-N	0	0	150.137	0.213	10	30		ACEERN
COC(=O)[C@H]1[C@@H](C#N)C1(C)C	39087784	168124808	/nfs/dbraw/zinc/12/48/08/168124808.db2.gz	PPJGWWAFMKFKMB-PHDIDXHHSA-N	0	0	153.181	0.955	10	30		ACEERN
COC(=O)[C@]1([C@H](O)c2ccco2)CO1	103209478	168125208	/nfs/dbraw/zinc/12/52/08/168125208.db2.gz	WGALOLVQNABXQM-VXNVDRBHSA-N	0	0	198.174	0.255	10	30		ACEERN
COC(=O)[C@]12CCC[C@H]1O2	39087401	168125266	/nfs/dbraw/zinc/12/52/66/168125266.db2.gz	SZAQFDMOPZOEBX-VDTYLAMSSA-N	0	0	142.154	0.481	10	30		ACEERN
COC(=O)[C@]1(C)C[C@H]1C=O	39087407	168125269	/nfs/dbraw/zinc/12/52/69/168125269.db2.gz	NIGOEHCNGGELAH-CAHLUQPWSA-N	0	0	142.154	0.385	10	30		ACEERN
COC(=O)[C@]1(N)CCC(C)=C1C(C)=O	39084377	168125406	/nfs/dbraw/zinc/12/54/06/168125406.db2.gz	MKNVOPURFITVEY-JTQLQIEISA-N	0	0	197.234	0.556	10	30		ACEERN
COC(=O)[C@]1(CC#N)CCC[NH2+]C1	221269894	168125475	/nfs/dbraw/zinc/12/54/75/168125475.db2.gz	QVQVVLSEJNXLDH-VIFPVBQESA-N	0	0	182.223	0.443	10	30		ACEERN
COC(=O)[C@]1(C)C[C@@H]1C=O	39087406	168125553	/nfs/dbraw/zinc/12/55/53/168125553.db2.gz	NIGOEHCNGGELAH-IYSWYEEDSA-N	0	0	142.154	0.385	10	30		ACEERN
COC(=O)[C@]1(C=O)C=CC1	39060750	168125602	/nfs/dbraw/zinc/12/56/02/168125602.db2.gz	UBFSFHLYXPBLSU-SSDOTTSWSA-N	0	0	140.138	0.305	10	30		ACEERN
COC(=O)[C@]1(N)CC(C)=C(C(C)=O)C1	39084381	168125627	/nfs/dbraw/zinc/12/56/27/168125627.db2.gz	BDMXYWSPIDTRLK-JTQLQIEISA-N	0	0	197.234	0.556	10	30		ACEERN
COC(=O)[C@]1(C=O)CCCCN1C	75576849	168125740	/nfs/dbraw/zinc/12/57/40/168125740.db2.gz	FVAKOADJGOXMBH-SECBINFHSA-N	0	0	185.223	0.213	10	30		ACEERN
COC(=O)[C@]1([C@@H](O)c2ccco2)CO1	103209481	168125858	/nfs/dbraw/zinc/12/58/58/168125858.db2.gz	WGALOLVQNABXQM-IONNQARKSA-N	0	0	198.174	0.255	10	30		ACEERN
COC(=O)c1cc(C#N)c(N)cc1O	39083815	168125980	/nfs/dbraw/zinc/12/59/80/168125980.db2.gz	UHKVUCRMIJEDJC-UHFFFAOYSA-N	0	0	192.174	0.633	10	30		ACEERN
COC(=O)c1cc(C#N)no1	39087739	168126182	/nfs/dbraw/zinc/12/61/82/168126182.db2.gz	XABCUGDLJBCXRU-UHFFFAOYSA-N	0	0	152.109	0.333	10	30		ACEERN
COC(=O)c1cc(C#N)nc(C=O)c1	95765488	168126399	/nfs/dbraw/zinc/12/63/99/168126399.db2.gz	JLUCWULSBNWDJB-UHFFFAOYSA-N	0	0	190.158	0.552	10	30		ACEERN
COC(=O)c1cc(C#N)nc(C)c1N	211766765	168126414	/nfs/dbraw/zinc/12/64/14/168126414.db2.gz	RPWNGUGGZSNQHL-UHFFFAOYSA-N	0	0	191.190	0.631	10	30		ACEERN
COC(=O)c1c(N)c(C#N)c(C)n1C	34759667	168126488	/nfs/dbraw/zinc/12/64/88/168126488.db2.gz	XWIJRKORIIFIBP-UHFFFAOYSA-N	0	0	193.206	0.574	10	30		ACEERN
COC(=O)c1cc(C#N)cc(C=O)n1	95765616	168126756	/nfs/dbraw/zinc/12/67/56/168126756.db2.gz	NFVJUUYMOZPSEN-UHFFFAOYSA-N	0	0	190.158	0.552	10	30		ACEERN
COC(=O)c1cc(C#N)nc(OC)c1	34427719	168126894	/nfs/dbraw/zinc/12/68/94/168126894.db2.gz	FXWZHLVJDHXTFX-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COC(=O)c1cc(C#N)c(OC)cn1	75580504	168127227	/nfs/dbraw/zinc/12/72/27/168127227.db2.gz	FZXVOIVWCUTZRE-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COC(=O)c1cc(C#N)nn1C	39058464	168127298	/nfs/dbraw/zinc/12/72/98/168127298.db2.gz	OVXHGMMTZKIPQR-UHFFFAOYSA-N	0	0	165.152	0.078	10	30		ACEERN
COC(=O)c1cc(C#N)oc1C=O	82397618	168127390	/nfs/dbraw/zinc/12/73/90/168127390.db2.gz	QOUMSKZWMPRUPR-UHFFFAOYSA-N	0	0	179.131	0.750	10	30		ACEERN
COC(=O)c1cc(C#N)cc(N)c1O	141408575	168127577	/nfs/dbraw/zinc/12/75/77/168127577.db2.gz	LFOBXTYCRIQOQL-UHFFFAOYSA-N	0	0	192.174	0.633	10	30		ACEERN
COC(=O)c1cc(C=O)cc(C#N)n1	95765739	168128690	/nfs/dbraw/zinc/12/86/90/168128690.db2.gz	XZWGDQZNEGUXMB-UHFFFAOYSA-N	0	0	190.158	0.552	10	30		ACEERN
COC(=O)c1cc(N)cc(/C=N\O)c1	34414740	168129076	/nfs/dbraw/zinc/12/90/76/168129076.db2.gz	CVJSCYYKJNPRTL-WZUFQYTHSA-N	0	0	194.190	0.864	10	30		ACEERN
COC(=O)c1cc(N)cc(/C=N/O)c1	138541311	168129345	/nfs/dbraw/zinc/12/93/45/168129345.db2.gz	CVJSCYYKJNPRTL-VZUCSPMQSA-N	0	0	194.190	0.864	10	30		ACEERN
COC(=O)c1ccc(CC#N)cn1	44369727	168130103	/nfs/dbraw/zinc/13/01/03/168130103.db2.gz	NZTLOTDIUKBXFI-UHFFFAOYSA-N	0	0	176.175	0.934	10	30		ACEERN
C#CC(C)(C)Oc1cncc(N)n1	135121552	343955291	/nfs/dbraw/zinc/95/52/91/343955291.db2.gz	FQXGFZIDDSTRMR-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
COC(=O)c1ccc(C=NO)nc1	254631698	168130387	/nfs/dbraw/zinc/13/03/87/168130387.db2.gz	PKSMGXDKVHLBIC-UHFFFAOYSA-N	0	0	180.163	0.676	10	30		ACEERN
COC(=O)c1ccc(CC#N)[nH]1	34179492	168130846	/nfs/dbraw/zinc/13/08/46/168130846.db2.gz	LGNMUDKJMWFZQG-UHFFFAOYSA-N	0	0	164.164	0.867	10	30		ACEERN
COC(=O)c1ccc([C@H](N)C#N)cc1	21949205	168132081	/nfs/dbraw/zinc/13/20/81/168132081.db2.gz	HQAFTZSXUUXXCJ-SECBINFHSA-N	0	0	190.202	0.997	10	30		ACEERN
COC(=O)c1ccc([C@@H](N)C#N)cc1	21949203	168132849	/nfs/dbraw/zinc/13/28/49/168132849.db2.gz	HQAFTZSXUUXXCJ-VIFPVBQESA-N	0	0	190.202	0.997	10	30		ACEERN
COC(=O)c1cccc(N)c1C#N	75566105	168133441	/nfs/dbraw/zinc/13/34/41/168133441.db2.gz	XWDLXWJHZMLQKP-UHFFFAOYSA-N	0	0	176.175	0.927	10	30		ACEERN
COC(=O)c1cccc(O)c1CC=O	95936166	168134050	/nfs/dbraw/zinc/13/40/50/168134050.db2.gz	DGKSCKOTXXRELJ-UHFFFAOYSA-N	0	0	194.186	0.920	10	30		ACEERN
COC(=O)c1ccnc(CC#N)c1	44369662	168134675	/nfs/dbraw/zinc/13/46/75/168134675.db2.gz	AMSYXVSUFPFHAG-UHFFFAOYSA-N	0	0	176.175	0.934	10	30		ACEERN
COC(=O)c1cccc(CC#N)n1	44368762	168134777	/nfs/dbraw/zinc/13/47/77/168134777.db2.gz	ARYMUMVKIDLHSW-UHFFFAOYSA-N	0	0	176.175	0.934	10	30		ACEERN
COC(=O)c1cccc(C=NNO)c1	255004153	168134868	/nfs/dbraw/zinc/13/48/68/168134868.db2.gz	QNPTZFZTZVLZOZ-UHFFFAOYSA-N	0	0	194.190	0.786	10	30		ACEERN
COC(=O)c1ccoc1C#N	39087631	168135484	/nfs/dbraw/zinc/13/54/84/168135484.db2.gz	MTVADWIXXBFYDX-UHFFFAOYSA-N	0	0	151.121	0.938	10	30		ACEERN
COC(=O)c1cnncc1C#N	75545601	168135566	/nfs/dbraw/zinc/13/55/66/168135566.db2.gz	CETHTKGXDOTZQL-UHFFFAOYSA-N	0	0	163.136	0.135	10	30		ACEERN
COC(=O)c1c[nH]nc1CC#N	5502877	168135677	/nfs/dbraw/zinc/13/56/77/168135677.db2.gz	JQGURSRHQYKAPV-UHFFFAOYSA-N	0	0	165.152	0.262	10	30		ACEERN
COc1c([C@@H](O)CC#N)c(C)nn1C	135126810	343955328	/nfs/dbraw/zinc/95/53/28/343955328.db2.gz	BXRFSLWKVPETFH-ZETCQYMHSA-N	0	0	195.222	0.684	10	30		ACEERN
COC(=O)c1nc(C)c(C)nc1C#N	39115461	168137060	/nfs/dbraw/zinc/13/70/60/168137060.db2.gz	WUNPHRVUCSJGOM-UHFFFAOYSA-N	0	0	191.190	0.752	10	30		ACEERN
COC(=O)c1nn(C)cc1C#N	34133772	168137151	/nfs/dbraw/zinc/13/71/51/168137151.db2.gz	OXFKPHOIJXPHDO-UHFFFAOYSA-N	0	0	165.152	0.078	10	30		ACEERN
COC(=O)c1nc(N)c(C#N)nc1C	39083809	168137193	/nfs/dbraw/zinc/13/71/93/168137193.db2.gz	NDWYWNODYQVXRJ-UHFFFAOYSA-N	0	0	192.178	0.026	10	30		ACEERN
COC(=O)c1conc1C#N	39087738	168137907	/nfs/dbraw/zinc/13/79/07/168137907.db2.gz	ZZYYDDKYLMUCLQ-UHFFFAOYSA-N	0	0	152.109	0.333	10	30		ACEERN
COC(=O)c1ncc(C#N)cc1OC	218678937	168137921	/nfs/dbraw/zinc/13/79/21/168137921.db2.gz	SQAGMXPHGOIJMW-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COC(=O)c1nn(C)cc1CC#N	44370165	168138052	/nfs/dbraw/zinc/13/80/52/168138052.db2.gz	LNADVASJXWGKLT-UHFFFAOYSA-N	0	0	179.179	0.273	10	30		ACEERN
COC(=O)n1nc(C#N)cc1C	75546569	168138478	/nfs/dbraw/zinc/13/84/78/168138478.db2.gz	OXVNRXSSYMJVJQ-UHFFFAOYSA-N	0	0	165.152	0.678	10	30		ACEERN
COC(=O)n1cc(C#N)cn1	39087636	168138588	/nfs/dbraw/zinc/13/85/88/168138588.db2.gz	JTZGEDHYRIBKOX-UHFFFAOYSA-N	0	0	151.125	0.369	10	30		ACEERN
COC(C)(C)C#C[C@@H]1CO1	39049518	168138704	/nfs/dbraw/zinc/13/87/04/168138704.db2.gz	MSDPQOLURFVLMB-SSDOTTSWSA-N	0	0	140.182	0.814	10	30		ACEERN
COC(C)(C)C#C[C@H]1CO1	39049520	168138743	/nfs/dbraw/zinc/13/87/43/168138743.db2.gz	MSDPQOLURFVLMB-ZETCQYMHSA-N	0	0	140.182	0.814	10	30		ACEERN
COC(=O)n1cccc1C#N	39080129	168139413	/nfs/dbraw/zinc/13/94/13/168139413.db2.gz	PPOQTQULPYHOBF-UHFFFAOYSA-N	0	0	150.137	0.974	10	30		ACEERN
COC(=S)N/N=C/c1ccccn1	174083	168139677	/nfs/dbraw/zinc/13/96/77/168139677.db2.gz	DRWJGPMCUMBHDL-UXBLZVDNSA-N	0	0	195.247	0.936	10	30		ACEERN
COC(=O)c1sc(C#N)cc1N	39294287	168139778	/nfs/dbraw/zinc/13/97/78/168139778.db2.gz	WWEHSUYDTSMHEY-UHFFFAOYSA-N	0	0	182.204	0.989	10	30		ACEERN
COC(CNCCC#N)OC	41620081	168140164	/nfs/dbraw/zinc/14/01/64/168140164.db2.gz	CIVJLZSUGQTORJ-UHFFFAOYSA-N	0	0	158.201	0.109	10	30		ACEERN
COC(C[C@](C)(N)C#N)OC	79064094	168140315	/nfs/dbraw/zinc/14/03/15/168140315.db2.gz	FAJLAYZGNZHEJW-ZETCQYMHSA-N	0	0	158.201	0.236	10	30		ACEERN
COC(C)(C)OC(=O)CC#N	17674943	168140602	/nfs/dbraw/zinc/14/06/02/168140602.db2.gz	VFEGZCVXMBLPNN-UHFFFAOYSA-N	0	0	157.169	0.826	10	30		ACEERN
COC(C[C@@](C)(N)C#N)OC	79064088	168141199	/nfs/dbraw/zinc/14/11/99/168141199.db2.gz	FAJLAYZGNZHEJW-SSDOTTSWSA-N	0	0	158.201	0.236	10	30		ACEERN
COC(CSCC#N)OC	82692456	168141289	/nfs/dbraw/zinc/14/12/89/168141289.db2.gz	MLXMAAXJCQQIIS-UHFFFAOYSA-N	0	0	161.226	0.862	10	30		ACEERN
COC(C)=C1C(=O)C=CC1=O	44323807	168141462	/nfs/dbraw/zinc/14/14/62/168141462.db2.gz	ZGIVRLIYOJJAPN-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
COC(OC)[C@@]1(C)CO1	104835184	168142054	/nfs/dbraw/zinc/14/20/54/168142054.db2.gz	WDILGEZOBWAEGU-ZCFIWIBFSA-N	0	0	132.159	0.394	10	30		ACEERN
COC(OC)[C@]1(C)CO1	104835186	168142123	/nfs/dbraw/zinc/14/21/23/168142123.db2.gz	WDILGEZOBWAEGU-LURJTMIESA-N	0	0	132.159	0.394	10	30		ACEERN
COC(OC)c1cnc(N)c(C#N)n1	39255928	168142453	/nfs/dbraw/zinc/14/24/53/168142453.db2.gz	GRYDTRRYQOSEDF-UHFFFAOYSA-N	0	0	194.194	0.222	10	30		ACEERN
COC(OC)[C@H]1CO1	34770467	168142616	/nfs/dbraw/zinc/14/26/16/168142616.db2.gz	DSGUXTVWHDJXBN-SCSAIBSYSA-N	0	0	118.132	0.004	10	30		ACEERN
COC(OC)[C@@H]1C[C@H]1C=O	39061428	168142680	/nfs/dbraw/zinc/14/26/80/168142680.db2.gz	QZENMUXEETZUSK-NTSWFWBYSA-N	0	0	144.170	0.440	10	30		ACEERN
COC(OC)c1cnc(N)c(C#N)c1	166815045	168142710	/nfs/dbraw/zinc/14/27/10/168142710.db2.gz	GTZGMLCNSCLMLA-UHFFFAOYSA-N	0	0	193.206	0.827	10	30		ACEERN
COC(OC)[C@@H]1CO1	84250060	168142866	/nfs/dbraw/zinc/14/28/66/168142866.db2.gz	DSGUXTVWHDJXBN-BYPYZUCNSA-N	0	0	118.132	0.004	10	30		ACEERN
COC1=C(C)C(=O)O[C@@]1(C)C=O	75558540	168143223	/nfs/dbraw/zinc/14/32/23/168143223.db2.gz	OHIXNPHZJGDZHQ-QMMMGPOBSA-N	0	0	170.164	0.421	10	30		ACEERN
COC1(OC)[C@@H](C)C[C@@H]1C=O	45793609	168143243	/nfs/dbraw/zinc/14/32/43/168143243.db2.gz	ULKXCQZNPFAYJH-NKWVEPMBSA-N	0	0	158.197	0.830	10	30		ACEERN
COC1(O)C=CC(=NC(C)=O)C=C1	39126339	168143276	/nfs/dbraw/zinc/14/32/76/168143276.db2.gz	UQZIALJDELBMMF-UHFFFAOYSA-N	0	0	181.191	0.435	10	30		ACEERN
COC1(NC(C)=O)C=CC(=O)C=C1	21987515	168143334	/nfs/dbraw/zinc/14/33/34/168143334.db2.gz	HCQWQZLNOHPUIL-UHFFFAOYSA-N	0	0	181.191	0.160	10	30		ACEERN
COC1(OC)C=CC(=O)C=C1	1860494	168143527	/nfs/dbraw/zinc/14/35/27/168143527.db2.gz	AVZOEZMUNZGWLN-UHFFFAOYSA-N	0	0	154.165	0.671	10	30		ACEERN
COC1=C(C)C(=O)O[C@]1(C)C=O	75558535	168143747	/nfs/dbraw/zinc/14/37/47/168143747.db2.gz	OHIXNPHZJGDZHQ-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
COC1=C(C)CC[C@H](O)C1=O	100287802	168143917	/nfs/dbraw/zinc/14/39/17/168143917.db2.gz	MJEOXUHVAZFKDI-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
COC1=C(C(C)=O)C(=O)C=CC1=O	59103250	168143997	/nfs/dbraw/zinc/14/39/97/168143997.db2.gz	ZGQIVUKNSBXDFR-UHFFFAOYSA-N	0	0	180.159	0.184	10	30		ACEERN
COC1(OC)[C@H](C=O)C[C@H]1C	45793612	168144003	/nfs/dbraw/zinc/14/40/03/168144003.db2.gz	ULKXCQZNPFAYJH-RQJHMYQMSA-N	0	0	158.197	0.830	10	30		ACEERN
C=C1C(=O)C=CC(=O)C1OC	85637683	168144036	/nfs/dbraw/zinc/14/40/36/168144036.db2.gz	BVXDGJNEZSLRCV-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
COC1(OC)[C@@H](C)C[C@H]1C=O	45793615	168144230	/nfs/dbraw/zinc/14/42/30/168144230.db2.gz	ULKXCQZNPFAYJH-BQBZGAKWSA-N	0	0	158.197	0.830	10	30		ACEERN
COC1=C(C)CC[C@@H](O)C1=O	39119371	168144437	/nfs/dbraw/zinc/14/44/37/168144437.db2.gz	MJEOXUHVAZFKDI-ZCFIWIBFSA-N	0	0	156.181	0.631	10	30		ACEERN
COC1=C(C)C(=O)[C@H](O)CC1	38301497	168144542	/nfs/dbraw/zinc/14/45/42/168144542.db2.gz	UUIFDPDURVIVOY-ZCFIWIBFSA-N	0	0	156.181	0.631	10	30		ACEERN
COC1(OC)[C@H](C)C[C@@H]1C=O	45793606	168144584	/nfs/dbraw/zinc/14/45/84/168144584.db2.gz	ULKXCQZNPFAYJH-RNFRBKRXSA-N	0	0	158.197	0.830	10	30		ACEERN
COC1=C(C)C(=O)[C@@H](O)CC1	39059777	168144624	/nfs/dbraw/zinc/14/46/24/168144624.db2.gz	UUIFDPDURVIVOY-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
COC1=C/C(=N/O)C=CC1=O	17047093	168144855	/nfs/dbraw/zinc/14/48/55/168144855.db2.gz	XTXLIXJSHSTKNN-VMPITWQZSA-N	0	0	153.137	0.486	10	30		ACEERN
COC1=C(OC)C(=O)C(=O)C=C1	144657362	168144904	/nfs/dbraw/zinc/14/49/04/168144904.db2.gz	XUVGXDPJQZZLFC-UHFFFAOYSA-N	0	0	168.148	0.199	10	30		ACEERN
COC1=C(OC)C(=O)C[C@@H](OC)C1	39119347	168144944	/nfs/dbraw/zinc/14/49/44/168144944.db2.gz	FLYKGJZTFUUEKI-ZCFIWIBFSA-N	0	0	186.207	0.869	10	30		ACEERN
COC1=C(OC)C(=O)C[C@H](OC)C1	39119345	168144999	/nfs/dbraw/zinc/14/49/99/168144999.db2.gz	FLYKGJZTFUUEKI-LURJTMIESA-N	0	0	186.207	0.869	10	30		ACEERN
COC1CCN(CC=O)CC1	43803296	168145467	/nfs/dbraw/zinc/14/54/67/168145467.db2.gz	CMAGLYNCTRALJN-UHFFFAOYSA-N	0	0	157.213	0.296	10	30		ACEERN
COC1CCN(C[C@@](C)(N)C#N)CC1	45176122	168145823	/nfs/dbraw/zinc/14/58/23/168145823.db2.gz	JLDMGUHFFSOHMD-JTQLQIEISA-N	0	0	197.282	0.338	10	30		ACEERN
COC1CCN(C[C@](C)(N)C#N)CC1	45176124	168146460	/nfs/dbraw/zinc/14/64/60/168146460.db2.gz	JLDMGUHFFSOHMD-SNVBAGLBSA-N	0	0	197.282	0.338	10	30		ACEERN
COCC(=O)NC1(C#N)CCCC1	40431659	168148660	/nfs/dbraw/zinc/14/86/60/168148660.db2.gz	RYKFPFSWXZSFLY-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
COCC(=O)Nc1ccc(C#N)nc1	40879219	168150681	/nfs/dbraw/zinc/15/06/81/168150681.db2.gz	CPDBXLHSQIXDNZ-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
COCC=C=CC(C)=O	39068233	168151255	/nfs/dbraw/zinc/15/12/55/168151255.db2.gz	ITQBQISTFTXXNA-UHFFFAOYSA-N	0	0	126.155	0.933	10	30		ACEERN
COCCCCNC(=O)CC#N	44660267	168151568	/nfs/dbraw/zinc/15/15/68/168151568.db2.gz	CGSPYFSBNKFYJK-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
COCCC(=O)[C@H](C)C#N	34975723	168152866	/nfs/dbraw/zinc/15/28/66/168152866.db2.gz	VAMSJXQQWDASBA-ZCFIWIBFSA-N	0	0	141.170	0.752	10	30		ACEERN
COCCCC/C(N)=N\O	49580370	168152949	/nfs/dbraw/zinc/15/29/49/168152949.db2.gz	UDSUISCNROPXBT-UHFFFAOYSA-N	0	0	146.190	0.550	10	30		ACEERN
COCCC(=O)[C@@H](C)C#N	34975721	168152959	/nfs/dbraw/zinc/15/29/59/168152959.db2.gz	VAMSJXQQWDASBA-LURJTMIESA-N	0	0	141.170	0.752	10	30		ACEERN
COCCCCNCC#N	44658980	168152999	/nfs/dbraw/zinc/15/29/99/168152999.db2.gz	VJCKUQMUVORPDR-UHFFFAOYSA-N	0	0	142.202	0.526	10	30		ACEERN
COCCCNC(=O)[C@@H](C#N)C(C)C	44814642	168153594	/nfs/dbraw/zinc/15/35/94/168153594.db2.gz	SJQUXSQJEZZAHK-VIFPVBQESA-N	0	0	198.266	0.935	10	30		ACEERN
COCCCN=C(NC#N)SC	4389419	168153650	/nfs/dbraw/zinc/15/36/50/168153650.db2.gz	GGDQDRSOBKGQDL-UHFFFAOYSA-N	0	0	187.268	0.813	10	30		ACEERN
COCCCN(C)CC#N	45050445	168153874	/nfs/dbraw/zinc/15/38/74/168153874.db2.gz	APSPNJVHVZIETF-UHFFFAOYSA-N	0	0	142.202	0.478	10	30		ACEERN
COCCCN1C[C@H](C#N)CC1=O	11893881	168153986	/nfs/dbraw/zinc/15/39/86/168153986.db2.gz	ADGKEDQHELBWPY-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
COCCCNC(=O)[C@H](C)C#N	44814650	168154667	/nfs/dbraw/zinc/15/46/67/168154667.db2.gz	AHPSUFMWJBIHAX-SSDOTTSWSA-N	0	0	170.212	0.299	10	30		ACEERN
COCCCN1C[C@@H](C#N)CC1=O	11893879	168154691	/nfs/dbraw/zinc/15/46/91/168154691.db2.gz	ADGKEDQHELBWPY-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
COCCCNC(=O)[C@H](C#N)C(C)C	44814640	168154828	/nfs/dbraw/zinc/15/48/28/168154828.db2.gz	SJQUXSQJEZZAHK-SECBINFHSA-N	0	0	198.266	0.935	10	30		ACEERN
COCCCNC(=O)[C@@H](C)C#N	44814648	168155200	/nfs/dbraw/zinc/15/52/00/168155200.db2.gz	AHPSUFMWJBIHAX-ZETCQYMHSA-N	0	0	170.212	0.299	10	30		ACEERN
O=C1C=C(NC2(CO)CC2)CC1	135389656	343961277	/nfs/dbraw/zinc/96/12/77/343961277.db2.gz	WNTLWECWBWZYHU-UHFFFAOYSA-N	0	0	167.208	0.348	10	30		ACEERN
COCCCOC[C@@H]1CO1	37747249	168155842	/nfs/dbraw/zinc/15/58/42/168155842.db2.gz	IFHUCSCRSFWFNK-SSDOTTSWSA-N	0	0	146.186	0.438	10	30		ACEERN
COCCCOCC[C@](C)(N)C#N	45207329	168155871	/nfs/dbraw/zinc/15/58/71/168155871.db2.gz	RIFMQMFDHWURRJ-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
COCCCOCC[C@@](C)(N)C#N	45207328	168156227	/nfs/dbraw/zinc/15/62/27/168156227.db2.gz	RIFMQMFDHWURRJ-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
COCCCOC[C@H]1CO1	37747250	168156254	/nfs/dbraw/zinc/15/62/54/168156254.db2.gz	IFHUCSCRSFWFNK-ZETCQYMHSA-N	0	0	146.186	0.438	10	30		ACEERN
COCCCOCCC#N	37747282	168156459	/nfs/dbraw/zinc/15/64/59/168156459.db2.gz	VMJIOHXLJGZGGJ-UHFFFAOYSA-N	0	0	143.186	0.953	10	30		ACEERN
COCCCN[C@@H](C)C#N	20177428	168156519	/nfs/dbraw/zinc/15/65/19/168156519.db2.gz	ONLPEBJPBZXPDY-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
COCCCOCC=O	43803797	168156762	/nfs/dbraw/zinc/15/67/62/168156762.db2.gz	XHQZGALFKOIZRE-UHFFFAOYSA-N	0	0	132.159	0.238	10	30		ACEERN
COCCCN[C@H](C)C#N	20177430	168156800	/nfs/dbraw/zinc/15/68/00/168156800.db2.gz	ONLPEBJPBZXPDY-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
COCCCOC[C@@](C)(N)C#N	45207304	168156919	/nfs/dbraw/zinc/15/69/19/168156919.db2.gz	GKLYHDMAMUDXTC-QMMMGPOBSA-N	0	0	172.228	0.280	10	30		ACEERN
COCCCOC[C@](C)(N)C#N	45207305	168156984	/nfs/dbraw/zinc/15/69/84/168156984.db2.gz	GKLYHDMAMUDXTC-MRVPVSSYSA-N	0	0	172.228	0.280	10	30		ACEERN
COCCCOCC#N	37747275	168157150	/nfs/dbraw/zinc/15/71/50/168157150.db2.gz	XHBNRSHROIHTQN-UHFFFAOYSA-N	0	0	129.159	0.563	10	30		ACEERN
COCCN(C(=O)[C@H](C)C#N)C1CC1	44824827	168157351	/nfs/dbraw/zinc/15/73/51/168157351.db2.gz	GJQGRDAJBCLQFB-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
COCCN(C(=O)[C@@H](C)C#N)C1CC1	44824826	168157803	/nfs/dbraw/zinc/15/78/03/168157803.db2.gz	GJQGRDAJBCLQFB-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
COCCC[C@@](C)(N)C#N	45326667	168157814	/nfs/dbraw/zinc/15/78/14/168157814.db2.gz	GHBDMMXKVOLRJU-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
COCCN(C)CC#N	44350153	168157837	/nfs/dbraw/zinc/15/78/37/168157837.db2.gz	FVEWFDLBHKDJOP-UHFFFAOYSA-N	0	0	128.175	0.088	10	30		ACEERN
COCCN(C)C(=O)[C@H](C#N)C(C)C	44824440	168157890	/nfs/dbraw/zinc/15/78/90/168157890.db2.gz	VEMPKKYSVOVZKN-SECBINFHSA-N	0	0	198.266	0.887	10	30		ACEERN
COCCN(C)C[C@@H](C#N)NC(C)C	45318940	168158053	/nfs/dbraw/zinc/15/80/53/168158053.db2.gz	OFQDCWKTSSELGZ-SNVBAGLBSA-N	0	0	199.298	0.455	10	30		ACEERN
COCCN(C(=O)CC#N)C1CC1	42519399	168158239	/nfs/dbraw/zinc/15/82/39/168158239.db2.gz	MHTDFXDZENGKDV-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
COCCN(C)C[C@@H](C#N)NC1CC1	45318948	168158446	/nfs/dbraw/zinc/15/84/46/168158446.db2.gz	GVDDTZOZOXMHIZ-SNVBAGLBSA-N	0	0	197.282	0.209	10	30		ACEERN
COCCN(C)C(=O)[C@@H](C#N)C(C)C	44824441	168158573	/nfs/dbraw/zinc/15/85/73/168158573.db2.gz	VEMPKKYSVOVZKN-VIFPVBQESA-N	0	0	198.266	0.887	10	30		ACEERN
COCCC[C@](C)(N)C#N	45326669	168158985	/nfs/dbraw/zinc/15/89/85/168158985.db2.gz	GHBDMMXKVOLRJU-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
COCCN(C)[C@@H](C)C#N	44427531	168159212	/nfs/dbraw/zinc/15/92/12/168159212.db2.gz	MMRBXGIWYVIGIV-ZETCQYMHSA-N	0	0	142.202	0.477	10	30		ACEERN
COCCN(C)[C@H](C)C#N	44427533	168159433	/nfs/dbraw/zinc/15/94/33/168159433.db2.gz	MMRBXGIWYVIGIV-SSDOTTSWSA-N	0	0	142.202	0.477	10	30		ACEERN
COCCN(CC(C)C)C[C@@H](N)C#N	45314910	168159661	/nfs/dbraw/zinc/15/96/61/168159661.db2.gz	RPJKLJXFHBBJMU-JTQLQIEISA-N	0	0	199.298	0.442	10	30		ACEERN
COCCN(CC=O)[C@@H](C)COC	43803549	168159723	/nfs/dbraw/zinc/15/97/23/168159723.db2.gz	ODXLQYLQZOCGGM-VIFPVBQESA-N	0	0	189.255	0.169	10	30		ACEERN
COCCN(C)C[C@H](C#N)NC1CC1	45318952	168159794	/nfs/dbraw/zinc/15/97/94/168159794.db2.gz	GVDDTZOZOXMHIZ-JTQLQIEISA-N	0	0	197.282	0.209	10	30		ACEERN
COCCN(C[C@](C)(N)C#N)C1CC1	45177339	168159912	/nfs/dbraw/zinc/15/99/12/168159912.db2.gz	HVEICUPWYXOXDN-SNVBAGLBSA-N	0	0	197.282	0.338	10	30		ACEERN
COCCN(CC(C)C)C[C@H](N)C#N	45314906	168160517	/nfs/dbraw/zinc/16/05/17/168160517.db2.gz	RPJKLJXFHBBJMU-SNVBAGLBSA-N	0	0	199.298	0.442	10	30		ACEERN
COCCN(CC=O)C1CC1	43803486	168160932	/nfs/dbraw/zinc/16/09/32/168160932.db2.gz	PWMBBXWDHZVMHU-UHFFFAOYSA-N	0	0	157.213	0.296	10	30		ACEERN
COCCN(C)C[C@H](C#N)NC(C)C	45318944	168161099	/nfs/dbraw/zinc/16/10/99/168161099.db2.gz	OFQDCWKTSSELGZ-JTQLQIEISA-N	0	0	199.298	0.455	10	30		ACEERN
COCCN(CC=O)[C@H](C)COC	43803551	168161144	/nfs/dbraw/zinc/16/11/44/168161144.db2.gz	ODXLQYLQZOCGGM-SECBINFHSA-N	0	0	189.255	0.169	10	30		ACEERN
COCCN(C[C@@](C)(N)C#N)C1CC1	45177337	168162159	/nfs/dbraw/zinc/16/21/59/168162159.db2.gz	HVEICUPWYXOXDN-JTQLQIEISA-N	0	0	197.282	0.338	10	30		ACEERN
COCCN1CCN([C@H](C)C#N)CC1	49811795	168163525	/nfs/dbraw/zinc/16/35/25/168163525.db2.gz	QGFDFSMWGHPNHW-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
COCCN1C[C@@H](C#N)CC1=O	11893873	168164020	/nfs/dbraw/zinc/16/40/20/168164020.db2.gz	YZHALEGCBDYRIE-SSDOTTSWSA-N	0	0	168.196	0.005	10	30		ACEERN
COCCN1C[C@H](C#N)CC1=O	11893876	168164036	/nfs/dbraw/zinc/16/40/36/168164036.db2.gz	YZHALEGCBDYRIE-ZETCQYMHSA-N	0	0	168.196	0.005	10	30		ACEERN
COCCN1CCN([C@@H](C)C#N)CC1	49811794	168165027	/nfs/dbraw/zinc/16/50/27/168165027.db2.gz	QGFDFSMWGHPNHW-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
COCC[NH2+]C[C@@H](C)C#N	36984817	168165244	/nfs/dbraw/zinc/16/52/44/168165244.db2.gz	OMOOGQVLODKXQK-ZETCQYMHSA-N	0	0	142.202	0.382	10	30		ACEERN
COCC[NH2+]CCCC#N	20036191	168165415	/nfs/dbraw/zinc/16/54/15/168165415.db2.gz	MBTVTUWQZNSRTR-UHFFFAOYSA-N	0	0	142.202	0.526	10	30		ACEERN
COCCNC(=O)[C@H](C#N)C(C)C	44808758	168165712	/nfs/dbraw/zinc/16/57/12/168165712.db2.gz	UAHYLTBZKAVETN-MRVPVSSYSA-N	0	0	184.239	0.545	10	30		ACEERN
COCCNC(=O)[C@@H](C#N)C(C)C	44808759	168165774	/nfs/dbraw/zinc/16/57/74/168165774.db2.gz	UAHYLTBZKAVETN-QMMMGPOBSA-N	0	0	184.239	0.545	10	30		ACEERN
COCCNC1(C#N)CC[NH+](C)CC1	20178101	168166189	/nfs/dbraw/zinc/16/61/89/168166189.db2.gz	LCWJAUSAVYUMFO-UHFFFAOYSA-N	0	0	197.282	0.210	10	30		ACEERN
COCCNC1(C#N)CCOCC1	53256265	168166282	/nfs/dbraw/zinc/16/62/82/168166282.db2.gz	GYUOMNIVIGTNPA-UHFFFAOYSA-N	0	0	184.239	0.295	10	30		ACEERN
COCCNC(C)(C)C#N	20177660	168166402	/nfs/dbraw/zinc/16/64/02/168166402.db2.gz	GJHPKFNZMLEABF-UHFFFAOYSA-N	0	0	142.202	0.525	10	30		ACEERN
COCCNC1(C#N)CCC1	53256254	168166500	/nfs/dbraw/zinc/16/65/00/168166500.db2.gz	HBFKGDPDNZHHRI-UHFFFAOYSA-N	0	0	154.213	0.669	10	30		ACEERN
COCCN[C@]1(C#N)CCSC1	53256395	168167531	/nfs/dbraw/zinc/16/75/31/168167531.db2.gz	YDGIWBAGJJANLJ-QMMMGPOBSA-N	0	0	186.280	0.622	10	30		ACEERN
COCCN[C@@]1(C#N)CCSC1	53256396	168167700	/nfs/dbraw/zinc/16/77/00/168167700.db2.gz	YDGIWBAGJJANLJ-MRVPVSSYSA-N	0	0	186.280	0.622	10	30		ACEERN
COCCN[C@@H](C#N)C(C)C	53256340	168167912	/nfs/dbraw/zinc/16/79/12/168167912.db2.gz	RXTFZVDTRHANIK-QMMMGPOBSA-N	0	0	156.229	0.771	10	30		ACEERN
COCCN[C@@H](C)C#N	20177423	168167942	/nfs/dbraw/zinc/16/79/42/168167942.db2.gz	ZNTNAKKRJPYHPA-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
COCCN[C@H](C)C#N	20177426	168168100	/nfs/dbraw/zinc/16/81/00/168168100.db2.gz	ZNTNAKKRJPYHPA-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
COCCN[C@H](C#N)c1cccnc1	19985874	168168101	/nfs/dbraw/zinc/16/81/01/168168101.db2.gz	XDTUVQGOCJVMCI-SNVBAGLBSA-N	0	0	191.234	0.882	10	30		ACEERN
COCCN[C@H](C#N)C(C)C	53256339	168168517	/nfs/dbraw/zinc/16/85/17/168168517.db2.gz	RXTFZVDTRHANIK-MRVPVSSYSA-N	0	0	156.229	0.771	10	30		ACEERN
COCCN[C@@H](C#N)c1cccnc1	19985869	168168684	/nfs/dbraw/zinc/16/86/84/168168684.db2.gz	XDTUVQGOCJVMCI-JTQLQIEISA-N	0	0	191.234	0.882	10	30		ACEERN
COCCOC[C@@](C)(C#N)NC1CC1	45208433	168169116	/nfs/dbraw/zinc/16/91/16/168169116.db2.gz	FJOHNVBHYBKTQW-SNVBAGLBSA-N	0	0	198.266	0.684	10	30		ACEERN
COCCOC[C@@H](C#N)NC1CC1	45326165	168169257	/nfs/dbraw/zinc/16/92/57/168169257.db2.gz	VECALRIJNRYGOL-SECBINFHSA-N	0	0	184.239	0.294	10	30		ACEERN
COCCOCCC[C@](C)(N)C#N	45326168	168169298	/nfs/dbraw/zinc/16/92/98/168169298.db2.gz	VXTKIWPNGMGZBH-VIFPVBQESA-N	0	0	186.255	0.671	10	30		ACEERN
COCCOCC[C@](C)(N)C#N	45208447	168169350	/nfs/dbraw/zinc/16/93/50/168169350.db2.gz	SKSCRGSYKZHKHM-QMMMGPOBSA-N	0	0	172.228	0.280	10	30		ACEERN
COCCOC[C@](C)(C#N)NC1CC1	45208432	168169591	/nfs/dbraw/zinc/16/95/91/168169591.db2.gz	FJOHNVBHYBKTQW-JTQLQIEISA-N	0	0	198.266	0.684	10	30		ACEERN
COCCOCCCC/C(N)=N\O	49580407	168169594	/nfs/dbraw/zinc/16/95/94/168169594.db2.gz	AORDPTNYEVNNAR-UHFFFAOYSA-N	0	0	190.243	0.566	10	30		ACEERN
COCCOCCN[C@H](C)C#N	44725018	168169601	/nfs/dbraw/zinc/16/96/01/168169601.db2.gz	GJNWWISLLFDLLF-MRVPVSSYSA-N	0	0	172.228	0.151	10	30		ACEERN
COCCNc1ncc(N)cc1C#N	37758847	168169608	/nfs/dbraw/zinc/16/96/08/168169608.db2.gz	XLLAWWZXMAYMSE-UHFFFAOYSA-N	0	0	192.222	0.594	10	30		ACEERN
COCCOCCNCCC#N	44426377	168169741	/nfs/dbraw/zinc/16/97/41/168169741.db2.gz	AQIOKZYKBJQUBF-UHFFFAOYSA-N	0	0	172.228	0.153	10	30		ACEERN
COCCOCCC[C@@](C)(N)C#N	45326167	168169793	/nfs/dbraw/zinc/16/97/93/168169793.db2.gz	VXTKIWPNGMGZBH-SECBINFHSA-N	0	0	186.255	0.671	10	30		ACEERN
COCCOCC[C@@](C)(N)C#N	45208446	168169925	/nfs/dbraw/zinc/16/99/25/168169925.db2.gz	SKSCRGSYKZHKHM-MRVPVSSYSA-N	0	0	172.228	0.280	10	30		ACEERN
COCCOCCC/C(N)=N/O	19482101	168170034	/nfs/dbraw/zinc/17/00/34/168170034.db2.gz	YHRXUNULZJPMCM-UHFFFAOYSA-N	0	0	176.216	0.176	10	30		ACEERN
COCCOCCN[C@@H](C)C#N	44725016	168170084	/nfs/dbraw/zinc/17/00/84/168170084.db2.gz	GJNWWISLLFDLLF-QMMMGPOBSA-N	0	0	172.228	0.151	10	30		ACEERN
COCCOC[C@H](C#N)NC(C)C	45326164	168170230	/nfs/dbraw/zinc/17/02/30/168170230.db2.gz	RBQQHMMPORRYJA-VIFPVBQESA-N	0	0	186.255	0.540	10	30		ACEERN
COCCOCCC=O	21999877	168170259	/nfs/dbraw/zinc/17/02/59/168170259.db2.gz	PVMNWBRYHQDVIN-UHFFFAOYSA-N	0	0	132.159	0.238	10	30	in-vitro	ACEERN
COCCOC[C@@H](C#N)NC(C)C	45326163	168170502	/nfs/dbraw/zinc/17/05/02/168170502.db2.gz	RBQQHMMPORRYJA-SECBINFHSA-N	0	0	186.255	0.540	10	30		ACEERN
COCCOCc1nc(C#N)c(N)o1	1649973	168170545	/nfs/dbraw/zinc/17/05/45/168170545.db2.gz	HJPDBFMRNGBQID-UHFFFAOYSA-N	0	0	197.194	0.291	10	30		ACEERN
COCCOC[C@H](C#N)NC1CC1	45326166	168170682	/nfs/dbraw/zinc/17/06/82/168170682.db2.gz	VECALRIJNRYGOL-VIFPVBQESA-N	0	0	184.239	0.294	10	30		ACEERN
COCCOc1cc(C#N)ccn1	19429983	168171010	/nfs/dbraw/zinc/17/10/10/168171010.db2.gz	HYMFRBXJLIPARQ-UHFFFAOYSA-N	0	0	178.191	0.978	10	30		ACEERN
COCCSC[C@@](C)(N)C#N	45216227	168171049	/nfs/dbraw/zinc/17/10/49/168171049.db2.gz	QUDQRYXJZBQWIA-ZETCQYMHSA-N	0	0	174.269	0.607	10	30		ACEERN
COCCOCn1cc(C#N)cn1	62701616	168171116	/nfs/dbraw/zinc/17/11/16/168171116.db2.gz	JCYKGIILWLIOAY-UHFFFAOYSA-N	0	0	181.195	0.375	10	30		ACEERN
COCCSCC[C@@](C)(N)C#N	45216285	168171227	/nfs/dbraw/zinc/17/12/27/168171227.db2.gz	RRSAPEOHKRIEKC-MRVPVSSYSA-N	0	0	188.296	0.997	10	30		ACEERN
COCCSC[C@@H]1CO1	35322010	168171271	/nfs/dbraw/zinc/17/12/71/168171271.db2.gz	SCPHYHJWAUVMOO-LURJTMIESA-N	0	0	148.227	0.765	10	30		ACEERN
COCCS(=O)(=O)CCCC#N	82692785	168171290	/nfs/dbraw/zinc/17/12/90/168171290.db2.gz	DUQYTQRYSKAGER-UHFFFAOYSA-N	0	0	191.252	0.351	10	30		ACEERN
COCCOc1ncccc1C#N	19477856	168171317	/nfs/dbraw/zinc/17/13/17/168171317.db2.gz	SPIUGESSGTWKRX-UHFFFAOYSA-N	0	0	178.191	0.978	10	30		ACEERN
COCCSCC[C@](C)(N)C#N	45216287	168171327	/nfs/dbraw/zinc/17/13/27/168171327.db2.gz	RRSAPEOHKRIEKC-QMMMGPOBSA-N	0	0	188.296	0.997	10	30		ACEERN
COCCOc1ncc(N)cc1C#N	37759288	168171378	/nfs/dbraw/zinc/17/13/78/168171378.db2.gz	MBAMBPHEZCZAOV-UHFFFAOYSA-N	0	0	193.206	0.561	10	30		ACEERN
COCCSC[C@](C)(N)C#N	45216229	168171551	/nfs/dbraw/zinc/17/15/51/168171551.db2.gz	QUDQRYXJZBQWIA-SSDOTTSWSA-N	0	0	174.269	0.607	10	30		ACEERN
COCCSCC=O	43803874	168171785	/nfs/dbraw/zinc/17/17/85/168171785.db2.gz	MXYWHLKZLMJMDJ-UHFFFAOYSA-N	0	0	134.200	0.565	10	30		ACEERN
COCCSCC#N	35321971	168172098	/nfs/dbraw/zinc/17/20/98/168172098.db2.gz	RMXUIRAYUCQFTQ-UHFFFAOYSA-N	0	0	131.200	0.890	10	30		ACEERN
COCCSC[C@@H](N)C#N	45332918	168172219	/nfs/dbraw/zinc/17/22/19/168172219.db2.gz	MGLLUDFFJJSLGN-LURJTMIESA-N	0	0	160.242	0.217	10	30		ACEERN
COCCSC/C(N)=N/O	35321989	168172354	/nfs/dbraw/zinc/17/23/54/168172354.db2.gz	YZGSBGMQSFHWMT-UHFFFAOYSA-N	0	0	164.230	0.112	10	30		ACEERN
COCC[C@@](C)(C#N)N(C)C	45044872	168173455	/nfs/dbraw/zinc/17/34/55/168173455.db2.gz	GIYLXCGWZYPWNQ-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
COCC[C@@](C)(C#N)N1CCOCC1	45044887	168173520	/nfs/dbraw/zinc/17/35/20/168173520.db2.gz	CUTYCUOEBBMKPO-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
COCC[C@@]1(C#N)NC(=O)OC1(C)C	39091224	168173870	/nfs/dbraw/zinc/17/38/70/168173870.db2.gz	GYYREXPFJUEPBP-VIFPVBQESA-N	0	0	198.222	0.804	10	30		ACEERN
COCC[C@]1(C#N)NC(=O)OC1(C)C	39091223	168174429	/nfs/dbraw/zinc/17/44/29/168174429.db2.gz	GYYREXPFJUEPBP-SECBINFHSA-N	0	0	198.222	0.804	10	30		ACEERN
COCC[C@](C)(C#N)N(C)C	45044871	168174576	/nfs/dbraw/zinc/17/45/76/168174576.db2.gz	GIYLXCGWZYPWNQ-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
COCCc1nc(CC#N)no1	73641509	168174608	/nfs/dbraw/zinc/17/46/08/168174608.db2.gz	KTBPCGOHYMFYBL-UHFFFAOYSA-N	0	0	167.168	0.325	10	30		ACEERN
COCCn1c(C)ccc(C#N)c1=O	49806853	168176322	/nfs/dbraw/zinc/17/63/22/168176322.db2.gz	HKQQDDFMWMPCDN-UHFFFAOYSA-N	0	0	192.218	0.675	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)CC#N	49038665	168177992	/nfs/dbraw/zinc/17/79/92/168177992.db2.gz	DYSIHYKNKJWNAK-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
COCSCC#N	82692397	168178013	/nfs/dbraw/zinc/17/80/13/168178013.db2.gz	LLMQVLJTTCAJBK-UHFFFAOYSA-N	0	0	117.173	0.847	10	30		ACEERN
COCOCC#CC(C)=O	39069148	168178030	/nfs/dbraw/zinc/17/80/30/168178030.db2.gz	ZBSAYTZZZIQLCT-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
COCOc1ccc(C#N)nc1	90556413	168178504	/nfs/dbraw/zinc/17/85/04/168178504.db2.gz	JQWJFHVUZACICO-UHFFFAOYSA-N	0	0	164.164	0.936	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)[C@H](C)C#N	44824805	168178698	/nfs/dbraw/zinc/17/86/98/168178698.db2.gz	QVRUZZVVVZANAJ-HTQZYQBOSA-N	0	0	184.239	0.639	10	30		ACEERN
COC[C@@H](C#N)NC1CC1	45326663	168178766	/nfs/dbraw/zinc/17/87/66/168178766.db2.gz	JCGDKVLRUKKVFJ-SSDOTTSWSA-N	0	0	140.186	0.277	10	30		ACEERN
COC[C@@H](C)CN[C@@H](C)C#N	45695459	168178847	/nfs/dbraw/zinc/17/88/47/168178847.db2.gz	MRLGUXYFWVOERB-YUMQZZPRSA-N	0	0	156.229	0.771	10	30		ACEERN
COC[C@@H](C)/C(N)=N/O	36679234	168179159	/nfs/dbraw/zinc/17/91/59/168179159.db2.gz	FDVPPVXAAWKJCU-SCSAIBSYSA-N	0	0	132.163	0.015	10	30		ACEERN
COC[C@@H](C#N)NC(C)C	45326659	168179465	/nfs/dbraw/zinc/17/94/65/168179465.db2.gz	RFUJCPYLUAJXLH-SSDOTTSWSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@@H](C)CNCC#N	45696564	168179507	/nfs/dbraw/zinc/17/95/07/168179507.db2.gz	NNLVQXMKSHSRIB-ZETCQYMHSA-N	0	0	142.202	0.382	10	30		ACEERN
COC[C@@H](C)N(C)C(=O)[C@@H](C)C#N	44824803	168179540	/nfs/dbraw/zinc/17/95/40/168179540.db2.gz	QVRUZZVVVZANAJ-JGVFFNPUSA-N	0	0	184.239	0.639	10	30		ACEERN
COC[C@@H](C)CN[C@H](C)C#N	45695463	168179610	/nfs/dbraw/zinc/17/96/10/168179610.db2.gz	MRLGUXYFWVOERB-JGVFFNPUSA-N	0	0	156.229	0.771	10	30		ACEERN
COC[C@@H](C)N[C@@H](C)C#N	43514096	168180026	/nfs/dbraw/zinc/18/00/26/168180026.db2.gz	JWYQSPOWFNQQOB-NKWVEPMBSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@@H](C)N(C)[C@@H](C)C#N	43522198	168180328	/nfs/dbraw/zinc/18/03/28/168180328.db2.gz	JROZNCRBCCBIGI-JGVFFNPUSA-N	0	0	156.229	0.865	10	30		ACEERN
COC[C@@H](C)N[C@H](C)C#N	43514098	168180377	/nfs/dbraw/zinc/18/03/77/168180377.db2.gz	JWYQSPOWFNQQOB-RNFRBKRXSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@@H](C)N(C)CC=O	43803485	168181117	/nfs/dbraw/zinc/18/11/17/168181117.db2.gz	KXSRYEWWFQTLCU-SSDOTTSWSA-N	0	0	145.202	0.152	10	30		ACEERN
COC[C@@H](C)NC(=O)[C@@H](C#N)C(C)C	44809343	168181279	/nfs/dbraw/zinc/18/12/79/168181279.db2.gz	VBDJFHQYGCNQME-BDAKNGLRSA-N	0	0	198.266	0.933	10	30		ACEERN
COC[C@@H](C)NCC#N	20041873	168181833	/nfs/dbraw/zinc/18/18/33/168181833.db2.gz	DTPZJTPDXDNGKV-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
COC[C@@H](C)NC(=O)[C@H](C#N)C(C)C	44809342	168181881	/nfs/dbraw/zinc/18/18/81/168181881.db2.gz	VBDJFHQYGCNQME-RKDXNWHRSA-N	0	0	198.266	0.933	10	30		ACEERN
COC[C@@H](O)CN(C)[C@@H](C)CC#N	42505087	168182432	/nfs/dbraw/zinc/18/24/32/168182432.db2.gz	RTZKJFZMRIDVLY-IUCAKERBSA-N	0	0	186.255	0.228	10	30		ACEERN
COC[C@@H](C)OCC=O	69736545	168182766	/nfs/dbraw/zinc/18/27/66/168182766.db2.gz	KLTVWPSBTYRTCP-ZCFIWIBFSA-N	0	0	132.159	0.237	10	30		ACEERN
COC[C@@H](O)CN(C)C[C@@H](C)C#N	42504765	168183395	/nfs/dbraw/zinc/18/33/95/168183395.db2.gz	BCSRGBSCCFISPU-IUCAKERBSA-N	0	0	186.255	0.085	10	30		ACEERN
COC[C@@H](C)Nc1nccnc1C#N	54377009	168183474	/nfs/dbraw/zinc/18/34/74/168183474.db2.gz	FRTNNRZSPCTIMG-SSDOTTSWSA-N	0	0	192.222	0.795	10	30		ACEERN
COC[C@@]1(C)CCN(CC#N)C1	307306851	168184522	/nfs/dbraw/zinc/18/45/22/168184522.db2.gz	DHJNPROZPYIDPV-VIFPVBQESA-N	0	0	168.240	0.868	10	30		ACEERN
COC[C@@H]1CCN([C@H](C)C#N)C1	251061102	168185064	/nfs/dbraw/zinc/18/50/64/168185064.db2.gz	VRKSHVOYEHNTGV-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
COC[C@@](C)(C#N)NC1CC1	45209331	168185174	/nfs/dbraw/zinc/18/51/74/168185174.db2.gz	FMYOGTTYVQDZPX-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
COC[C@@](C)(C#N)NC(C)C	45209321	168185455	/nfs/dbraw/zinc/18/54/55/168185455.db2.gz	IYUNSRDJIOYWIU-MRVPVSSYSA-N	0	0	156.229	0.913	10	30		ACEERN
COC[C@@H]1C[C@H](C=O)CCO1	39063260	168185578	/nfs/dbraw/zinc/18/55/78/168185578.db2.gz	YINCULRLGTUCKX-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
COC[C@@H]1CCN([C@@H](C)C#N)C1	227072807	168185667	/nfs/dbraw/zinc/18/56/67/168185667.db2.gz	VRKSHVOYEHNTGV-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
COC[C@@]1(C)OC(=O)N[C@@]1(C)C#N	39094460	168185922	/nfs/dbraw/zinc/18/59/22/168185922.db2.gz	OWLILOZHDCPDMQ-JGVFFNPUSA-N	0	0	184.195	0.414	10	30		ACEERN
COC[C@@]1(C)OC(=O)N[C@]1(C)C#N	39094458	168186165	/nfs/dbraw/zinc/18/61/65/168186165.db2.gz	OWLILOZHDCPDMQ-HTQZYQBOSA-N	0	0	184.195	0.414	10	30		ACEERN
COC[C@@H]1C[C@@H](C=O)CCO1	39063263	168186214	/nfs/dbraw/zinc/18/62/14/168186214.db2.gz	YINCULRLGTUCKX-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
COC[C@H](C)NC(=O)[C@@H](C#N)C(C)C	44809341	168186703	/nfs/dbraw/zinc/18/67/03/168186703.db2.gz	VBDJFHQYGCNQME-IUCAKERBSA-N	0	0	198.266	0.933	10	30		ACEERN
COC[C@H](C)/C(N)=N/O	36679233	168186917	/nfs/dbraw/zinc/18/69/17/168186917.db2.gz	FDVPPVXAAWKJCU-BYPYZUCNSA-N	0	0	132.163	0.015	10	30		ACEERN
COC[C@H](C)CNCC#N	45696566	168187247	/nfs/dbraw/zinc/18/72/47/168187247.db2.gz	NNLVQXMKSHSRIB-SSDOTTSWSA-N	0	0	142.202	0.382	10	30		ACEERN
COC[C@H](C)CN[C@@H](C)C#N	45695461	168187490	/nfs/dbraw/zinc/18/74/90/168187490.db2.gz	MRLGUXYFWVOERB-SFYZADRCSA-N	0	0	156.229	0.771	10	30		ACEERN
COC[C@H](C)N(C)C(=O)[C@H](C)C#N	44824804	168187635	/nfs/dbraw/zinc/18/76/35/168187635.db2.gz	QVRUZZVVVZANAJ-SFYZADRCSA-N	0	0	184.239	0.639	10	30		ACEERN
COC[C@H](C)N(C)C(=O)CC#N	49038663	168187806	/nfs/dbraw/zinc/18/78/06/168187806.db2.gz	DYSIHYKNKJWNAK-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
COC[C@H](C)CN[C@H](C)C#N	45695465	168188087	/nfs/dbraw/zinc/18/80/87/168188087.db2.gz	MRLGUXYFWVOERB-HTQZYQBOSA-N	0	0	156.229	0.771	10	30		ACEERN
COC[C@H](C)N(C)C(=O)[C@@H](C)C#N	44824802	168188172	/nfs/dbraw/zinc/18/81/72/168188172.db2.gz	QVRUZZVVVZANAJ-YUMQZZPRSA-N	0	0	184.239	0.639	10	30		ACEERN
COC[C@H](C#N)NC1CC1	45326665	168188219	/nfs/dbraw/zinc/18/82/19/168188219.db2.gz	JCGDKVLRUKKVFJ-ZETCQYMHSA-N	0	0	140.186	0.277	10	30		ACEERN
COC[C@H](C#N)NC(C)C	45326661	168188264	/nfs/dbraw/zinc/18/82/64/168188264.db2.gz	RFUJCPYLUAJXLH-ZETCQYMHSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@H](C)N(C)CC=O	43803483	168188649	/nfs/dbraw/zinc/18/86/49/168188649.db2.gz	KXSRYEWWFQTLCU-ZETCQYMHSA-N	0	0	145.202	0.152	10	30		ACEERN
COC[C@H](C)NC(=O)[C@H](C#N)C(C)C	44809340	168188685	/nfs/dbraw/zinc/18/86/85/168188685.db2.gz	VBDJFHQYGCNQME-DTWKUNHWSA-N	0	0	198.266	0.933	10	30		ACEERN
COC[C@H](C)N(C)[C@@H](C)C#N	43522195	168188730	/nfs/dbraw/zinc/18/87/30/168188730.db2.gz	JROZNCRBCCBIGI-YUMQZZPRSA-N	0	0	156.229	0.865	10	30		ACEERN
COC[C@H](C)OCC=O	69736544	168189416	/nfs/dbraw/zinc/18/94/16/168189416.db2.gz	KLTVWPSBTYRTCP-LURJTMIESA-N	0	0	132.159	0.237	10	30		ACEERN
COC[C@H](C)N[C@@H](C)C#N	43514095	168189678	/nfs/dbraw/zinc/18/96/78/168189678.db2.gz	JWYQSPOWFNQQOB-BQBZGAKWSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@H](C)N[C@H](C)C#N	43514097	168189810	/nfs/dbraw/zinc/18/98/10/168189810.db2.gz	JWYQSPOWFNQQOB-RQJHMYQMSA-N	0	0	142.202	0.523	10	30		ACEERN
COC[C@H](C)Nc1nccnc1C#N	54377008	168190108	/nfs/dbraw/zinc/19/01/08/168190108.db2.gz	FRTNNRZSPCTIMG-ZETCQYMHSA-N	0	0	192.222	0.795	10	30		ACEERN
COC[C@H](C)NCC#N	20041874	168190177	/nfs/dbraw/zinc/19/01/77/168190177.db2.gz	DTPZJTPDXDNGKV-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
COC[C@](C)(C#N)NC(C)C	45209324	168192235	/nfs/dbraw/zinc/19/22/35/168192235.db2.gz	IYUNSRDJIOYWIU-QMMMGPOBSA-N	0	0	156.229	0.913	10	30		ACEERN
COCc1c(C#N)nnn1C(C)C	62296601	168192354	/nfs/dbraw/zinc/19/23/54/168192354.db2.gz	LRWCOXVIKNNUSG-UHFFFAOYSA-N	0	0	180.211	0.877	10	30		ACEERN
COC[C@]1(C)CCN(CC#N)C1	307306850	168192425	/nfs/dbraw/zinc/19/24/25/168192425.db2.gz	DHJNPROZPYIDPV-SECBINFHSA-N	0	0	168.240	0.868	10	30		ACEERN
COC[C@H]1C[C@H](C=O)CCO1	39063261	168192536	/nfs/dbraw/zinc/19/25/36/168192536.db2.gz	YINCULRLGTUCKX-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
COC[C@]1(C)OC(=O)N[C@]1(C)C#N	39094457	168192613	/nfs/dbraw/zinc/19/26/13/168192613.db2.gz	OWLILOZHDCPDMQ-SFYZADRCSA-N	0	0	184.195	0.414	10	30		ACEERN
COC[C@]1(C)OC(=O)N[C@@]1(C)C#N	39094459	168193096	/nfs/dbraw/zinc/19/30/96/168193096.db2.gz	OWLILOZHDCPDMQ-YUMQZZPRSA-N	0	0	184.195	0.414	10	30		ACEERN
COCc1cc(C#N)c(N)nc1C	50871118	168193695	/nfs/dbraw/zinc/19/36/95/168193695.db2.gz	TYUPTHBOHHRDQJ-UHFFFAOYSA-N	0	0	177.207	0.990	10	30		ACEERN
COC[C@](C)(C#N)NC1CC1	45209328	168193757	/nfs/dbraw/zinc/19/37/57/168193757.db2.gz	FMYOGTTYVQDZPX-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
COC[C@H]1C[C@@H](C=O)CCO1	39063265	168193797	/nfs/dbraw/zinc/19/37/97/168193797.db2.gz	YINCULRLGTUCKX-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
COCc1ccc(/C(N)=N/O)cc1	19427315	168194365	/nfs/dbraw/zinc/19/43/65/168194365.db2.gz	QGFKNWVGIDMEBW-UHFFFAOYSA-N	0	0	180.207	0.928	10	30		ACEERN
COCc1cccc(/C(N)=N/O)c1	19511201	168194829	/nfs/dbraw/zinc/19/48/29/168194829.db2.gz	PRMRQFQESUPOTL-UHFFFAOYSA-N	0	0	180.207	0.928	10	30		ACEERN
COCc1ccccc1/C(N)=N/O	19508250	168195035	/nfs/dbraw/zinc/19/50/35/168195035.db2.gz	OTEFAMUXMLSULK-UHFFFAOYSA-N	0	0	180.207	0.928	10	30		ACEERN
COCc1nc(C#N)c(N)o1	1636840	168196008	/nfs/dbraw/zinc/19/60/08/168196008.db2.gz	PMBKWQNVSZSTJV-UHFFFAOYSA-N	0	0	153.141	0.275	10	30		ACEERN
COCc1nc(CC#N)no1	73641356	168196013	/nfs/dbraw/zinc/19/60/13/168196013.db2.gz	GVBRMRJNDRNOBE-UHFFFAOYSA-N	0	0	153.141	0.282	10	30		ACEERN
COCc1nn2cccnc2c1C#N	71470943	168196804	/nfs/dbraw/zinc/19/68/04/168196804.db2.gz	LAALVDJBXGPRCF-UHFFFAOYSA-N	0	0	188.190	0.747	10	30		ACEERN
CCc1nc(C)c(C#N)c(N)n1	135478876	343963693	/nfs/dbraw/zinc/96/36/93/343963693.db2.gz	KFGLQUGZFWBETP-UHFFFAOYSA-N	0	0	162.196	0.801	10	30		ACEERN
COCc1noc(CC#N)n1	45893671	168197689	/nfs/dbraw/zinc/19/76/89/168197689.db2.gz	IUYUIWKDIORSOL-UHFFFAOYSA-N	0	0	153.141	0.282	10	30		ACEERN
COCn1c(C#N)ccc1C=O	39081992	168197761	/nfs/dbraw/zinc/19/77/61/168197761.db2.gz	IZRVKDRNCRRFIS-UHFFFAOYSA-N	0	0	164.164	0.776	10	30		ACEERN
COCn1cnc(CC#N)c1	39080172	168197793	/nfs/dbraw/zinc/19/77/93/168197793.db2.gz	HGKJIYOOKNKHPH-UHFFFAOYSA-N	0	0	151.169	0.553	10	30		ACEERN
COCn1cc(C#N)cn1	62701609	168197878	/nfs/dbraw/zinc/19/78/78/168197878.db2.gz	JDPUZHQYVJLBLL-UHFFFAOYSA-N	0	0	137.142	0.359	10	30		ACEERN
COCn1cncc1CC#N	39080170	168198518	/nfs/dbraw/zinc/19/85/18/168198518.db2.gz	GMPBQPLPTUZNDT-UHFFFAOYSA-N	0	0	151.169	0.553	10	30		ACEERN
COCn1nc(C)c(C#N)c1C	62701620	168198878	/nfs/dbraw/zinc/19/88/78/168198878.db2.gz	XLLZHUSEPUPOFO-UHFFFAOYSA-N	0	0	165.196	0.976	10	30		ACEERN
CON=C(C)c1cnnc(SC)n1	242723256	168199606	/nfs/dbraw/zinc/19/96/06/168199606.db2.gz	YJGRKAGFQRRZBE-UHFFFAOYSA-N	0	0	198.251	0.964	10	30		ACEERN
CON=C(C#N)C#N	39234635	168199664	/nfs/dbraw/zinc/19/96/64/168199664.db2.gz	BPAUMYWBCYAMGI-UHFFFAOYSA-N	0	0	109.088	0.036	10	30		ACEERN
CON=C(C)C=NO	253476090	168199678	/nfs/dbraw/zinc/19/96/78/168199678.db2.gz	XEGZRZAFFKWYLC-UHFFFAOYSA-N	0	0	116.120	0.469	10	30		ACEERN
CON1CC[C@@H](S)C1=O	117963400	168199696	/nfs/dbraw/zinc/19/96/96/168199696.db2.gz	QRFLTNLWLSMMED-SCSAIBSYSA-N	0	0	147.199	0.079	10	30		ACEERN
CON=C1C=CC(=O)C=C1	247134	168200258	/nfs/dbraw/zinc/20/02/58/168200258.db2.gz	DLXCIGHZFQDMTK-UHFFFAOYSA-N	0	0	137.138	0.684	10	30		ACEERN
CON(C)c1ncc(N)cc1C#N	37759189	168200401	/nfs/dbraw/zinc/20/04/01/168200401.db2.gz	PMVHAHUQWQZSPD-UHFFFAOYSA-N	0	0	178.195	0.533	10	30		ACEERN
CONC(C)=CC(C)=O	100217972	168200473	/nfs/dbraw/zinc/20/04/73/168200473.db2.gz	JQVXPWDZHCCOHE-PLNGDYQASA-N	0	0	129.159	0.630	10	30		ACEERN
CON=C1COC1	90395284	168200481	/nfs/dbraw/zinc/20/04/81/168200481.db2.gz	WYRAIRYJNWYPDG-UHFFFAOYSA-N	0	0	101.105	0.019	10	30		ACEERN
CON1C(=O)CC12C=CC(=O)C=C2	34484500	168200703	/nfs/dbraw/zinc/20/07/03/168200703.db2.gz	YNUAMZGWMNQOKQ-UHFFFAOYSA-N	0	0	179.175	0.214	10	30		ACEERN
CON=C(C(C)=O)C(C)=O	39069316	168200717	/nfs/dbraw/zinc/20/07/17/168200717.db2.gz	CJEFOXNMRBVAEC-UHFFFAOYSA-N	0	0	143.142	0.167	10	30		ACEERN
CON(C)C(=O)[C@H]1OC1(C)C	39065351	168200903	/nfs/dbraw/zinc/20/09/03/168200903.db2.gz	MFZSTUGAKRRWJA-RXMQYKEDSA-N	0	0	159.185	0.184	10	30		ACEERN
CON1CC[C@H](S)C1=O	117963402	168201102	/nfs/dbraw/zinc/20/11/02/168201102.db2.gz	QRFLTNLWLSMMED-BYPYZUCNSA-N	0	0	147.199	0.079	10	30		ACEERN
CON(C)C(=O)[C@@H]1OC1(C)C	39065349	168201124	/nfs/dbraw/zinc/20/11/24/168201124.db2.gz	MFZSTUGAKRRWJA-YFKPBYRVSA-N	0	0	159.185	0.184	10	30		ACEERN
CO[C@@H](CC#N)NC(C)=O	34075463	168203770	/nfs/dbraw/zinc/20/37/70/168203770.db2.gz	AIBOXGIWVYUSIJ-LURJTMIESA-N	0	0	142.158	0.009	10	30		ACEERN
CO[C@@H](C)[C@@H](C)C=O	75519185	168203980	/nfs/dbraw/zinc/20/39/80/168203980.db2.gz	HTKMLPFKXCNUQV-WDSKDSINSA-N	0	0	116.160	0.856	10	30		ACEERN
CO[C@@H]1C(=O)N2CCC(C(C)=O)=C[C@H]12	210201042	168204004	/nfs/dbraw/zinc/20/40/04/168204004.db2.gz	YNSKDOOHCPCVJP-BDAKNGLRSA-N	0	0	195.218	0.131	10	30		ACEERN
CO[C@@H]1C=CC(=O)C1	39119349	168204034	/nfs/dbraw/zinc/20/40/34/168204034.db2.gz	FXNNWSRLQNFYQI-ZCFIWIBFSA-N	0	0	112.128	0.530	10	30		ACEERN
CO[C@@H]1C=CC(=O)CO1	39369438	168204040	/nfs/dbraw/zinc/20/40/40/168204040.db2.gz	AFMDMDCKEUYPDG-LURJTMIESA-N	0	0	128.127	0.114	10	30		ACEERN
CO[C@@H](C)[C@H](C)C=O	75519194	168204333	/nfs/dbraw/zinc/20/43/33/168204333.db2.gz	HTKMLPFKXCNUQV-RITPCOANSA-N	0	0	116.160	0.856	10	30		ACEERN
CO[C@@H]1C(=O)N2CCC(C(C)=O)=C[C@@H]12	210201074	168204710	/nfs/dbraw/zinc/20/47/10/168204710.db2.gz	YNSKDOOHCPCVJP-IUCAKERBSA-N	0	0	195.218	0.131	10	30		ACEERN
CO[C@@H](C)Cn1cc(C#N)cn1	306225229	168204830	/nfs/dbraw/zinc/20/48/30/168204830.db2.gz	FAMLSEIXEHDFCJ-ZETCQYMHSA-N	0	0	165.196	0.790	10	30		ACEERN
CO[C@@H]1CCC=CC1=O	38220145	168205393	/nfs/dbraw/zinc/20/53/93/168205393.db2.gz	KDOUILAKTGAHLQ-SSDOTTSWSA-N	0	0	126.155	0.921	10	30		ACEERN
CO[C@@H]1C=CC(=O)[C@H](C)O1	39369453	168205427	/nfs/dbraw/zinc/20/54/27/168205427.db2.gz	CSEDVMRKXMDBAK-FSPLSTOPSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1NCC#N	50373548	168205493	/nfs/dbraw/zinc/20/54/93/168205493.db2.gz	RBUXTOVKWDTYLD-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@@H]1CCCC[C@@H]1C(=O)NCC#N	334183947	168205760	/nfs/dbraw/zinc/20/57/60/168205760.db2.gz	BROLTXMLYVWWNT-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@@H]1CCCC[C@H]1C(=O)NCC#N	334183951	168205824	/nfs/dbraw/zinc/20/58/24/168205824.db2.gz	BROLTXMLYVWWNT-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@@H]1CCC[C@@H](C=O)O1	39061504	168205903	/nfs/dbraw/zinc/20/59/03/168205903.db2.gz	MTCWMPVNMWQZPY-BQBZGAKWSA-N	0	0	144.170	0.727	10	30		ACEERN
CO[C@@H]1C=CC(=O)[C@@H](C)O1	33903018	168206081	/nfs/dbraw/zinc/20/60/81/168206081.db2.gz	CSEDVMRKXMDBAK-VDTYLAMSSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1NC(=O)CC#N	50374234	168206306	/nfs/dbraw/zinc/20/63/06/168206306.db2.gz	IWBKPDVHDVJOQI-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@@H]1CCCC(C=O)=C1O	100210751	168206391	/nfs/dbraw/zinc/20/63/91/168206391.db2.gz	UPJZSHYPWVHQTD-NKWVEPMBSA-N	0	0	156.181	0.570	10	30		ACEERN
CO[C@@H]1CC(C)(C)[C@@H](C=O)O1	39063274	168206486	/nfs/dbraw/zinc/20/64/86/168206486.db2.gz	YTLSYFDOXMDNOJ-RQJHMYQMSA-N	0	0	158.197	0.973	10	30		ACEERN
CO[C@@H]1CCCC(C=O)=C1O	100210747	168206567	/nfs/dbraw/zinc/20/65/67/168206567.db2.gz	UPJZSHYPWVHQTD-RNFRBKRXSA-N	0	0	156.181	0.570	10	30		ACEERN
CO[C@@H]1CCC[C@H](C=O)O1	146067552	168206606	/nfs/dbraw/zinc/20/66/06/168206606.db2.gz	MTCWMPVNMWQZPY-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
CO[C@@H]1C=CC[C@@H](C=O)O1	39061088	168206635	/nfs/dbraw/zinc/20/66/35/168206635.db2.gz	IRSJWVQJFRRHOG-BQBZGAKWSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@@H]1CCC[C@H]1NCC#N	50373550	168208341	/nfs/dbraw/zinc/20/83/41/168208341.db2.gz	RBUXTOVKWDTYLD-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@@H]1CC[C@H](NC(=O)CC#N)C1	231805543	168208703	/nfs/dbraw/zinc/20/87/03/168208703.db2.gz	YBHJAFRHMLBNKM-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@@H]1CC[C@@H](NC(=O)CC#N)C1	231805538	168208787	/nfs/dbraw/zinc/20/87/87/168208787.db2.gz	YBHJAFRHMLBNKM-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@@H]1CNC(=CC(C)=O)C1	22003624	168209500	/nfs/dbraw/zinc/20/95/00/168209500.db2.gz	KAPLWERJKPBNQK-PFPYCLJUSA-N	0	0	155.197	0.468	10	30		ACEERN
CO[C@@H]1C[C@@H](C=O)[C@@H](C)O1	145720320	168209634	/nfs/dbraw/zinc/20/96/34/168209634.db2.gz	HWTOMCWXNNJTIY-VQVTYTSYSA-N	0	0	144.170	0.583	10	30		ACEERN
CO[C@@H]1C[C@@H](C=O)CC[C@@H]1O	39060072	168209655	/nfs/dbraw/zinc/20/96/55/168209655.db2.gz	DCDFGPPEPDQMPO-BIIVOSGPSA-N	0	0	158.197	0.361	10	30		ACEERN
CO[C@@H]1C[C@H](C=O)CC[C@H]1O	39063278	168209814	/nfs/dbraw/zinc/20/98/14/168209814.db2.gz	DCDFGPPEPDQMPO-BWZBUEFSSA-N	0	0	158.197	0.361	10	30		ACEERN
CO[C@@H]1C[C@H](C=O)CC[C@@H]1O	39060068	168210749	/nfs/dbraw/zinc/21/07/49/168210749.db2.gz	DCDFGPPEPDQMPO-GJMOJQLCSA-N	0	0	158.197	0.361	10	30		ACEERN
CO[C@@H]1C[C@H](C=O)[C@@H](C)O1	145720502	168210798	/nfs/dbraw/zinc/21/07/98/168210798.db2.gz	HWTOMCWXNNJTIY-QYNIQEEDSA-N	0	0	144.170	0.583	10	30		ACEERN
CO[C@H](C#N)C(C)=O	39067193	168211574	/nfs/dbraw/zinc/21/15/74/168211574.db2.gz	OAXHTLUFSUOYFG-RXMQYKEDSA-N	0	0	113.116	0.114	10	30		ACEERN
C=C1C(C(C)=O)C(=O)N[C@]1(C)OC	27305536	168212528	/nfs/dbraw/zinc/21/25/28/168212528.db2.gz	HCJXNUAWWGQLEW-SECBINFHSA-N	0	0	183.207	0.384	10	30		ACEERN
CO[C@@]1(O)CCCC/C1=N/O	100207850	168212705	/nfs/dbraw/zinc/21/27/05/168212705.db2.gz	ZMNIUXFOMGMSOJ-VQKCLUMFSA-N	0	0	159.185	0.726	10	30		ACEERN
CO[C@H](C)Cn1cc(C#N)cn1	306225224	168213788	/nfs/dbraw/zinc/21/37/88/168213788.db2.gz	FAMLSEIXEHDFCJ-SSDOTTSWSA-N	0	0	165.196	0.790	10	30		ACEERN
CO[C@H](C)[C@@H](C)C=O	75519177	168213844	/nfs/dbraw/zinc/21/38/44/168213844.db2.gz	HTKMLPFKXCNUQV-NTSWFWBYSA-N	0	0	116.160	0.856	10	30		ACEERN
CO[C@H](CC#N)NC(C)=O	34075462	168214479	/nfs/dbraw/zinc/21/44/79/168214479.db2.gz	AIBOXGIWVYUSIJ-ZCFIWIBFSA-N	0	0	142.158	0.009	10	30		ACEERN
CO[C@H](C)[C@H](C)C=O	75519181	168214530	/nfs/dbraw/zinc/21/45/30/168214530.db2.gz	HTKMLPFKXCNUQV-PHDIDXHHSA-N	0	0	116.160	0.856	10	30		ACEERN
CO[C@H]1CC(C)(C)[C@@H](C=O)O1	39063276	168214650	/nfs/dbraw/zinc/21/46/50/168214650.db2.gz	YTLSYFDOXMDNOJ-RNFRBKRXSA-N	0	0	158.197	0.973	10	30		ACEERN
CO[C@H]1CCCC[C@@H]1C(=O)NCC#N	334183948	168214847	/nfs/dbraw/zinc/21/48/47/168214847.db2.gz	BROLTXMLYVWWNT-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@H]1C(=O)N2CCC(C(C)=O)=C[C@H]12	210201103	168214937	/nfs/dbraw/zinc/21/49/37/168214937.db2.gz	YNSKDOOHCPCVJP-RKDXNWHRSA-N	0	0	195.218	0.131	10	30		ACEERN
CO[C@H]1C=CC(=O)CO1	39369439	168214996	/nfs/dbraw/zinc/21/49/96/168214996.db2.gz	AFMDMDCKEUYPDG-ZCFIWIBFSA-N	0	0	128.127	0.114	10	30		ACEERN
CO[C@H]1C=CC(=O)C1	39119351	168215026	/nfs/dbraw/zinc/21/50/26/168215026.db2.gz	FXNNWSRLQNFYQI-LURJTMIESA-N	0	0	112.128	0.530	10	30		ACEERN
CO[C@H]1CCCC[C@H]1C(=O)NCC#N	334183942	168215059	/nfs/dbraw/zinc/21/50/59/168215059.db2.gz	BROLTXMLYVWWNT-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@H]1C=CC(=O)[C@H](C)O1	39369451	168215072	/nfs/dbraw/zinc/21/50/72/168215072.db2.gz	CSEDVMRKXMDBAK-CAHLUQPWSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@H]1C(=O)N2CCC(C(C)=O)=C[C@@H]12	39090511	168215429	/nfs/dbraw/zinc/21/54/29/168215429.db2.gz	YNSKDOOHCPCVJP-DTWKUNHWSA-N	0	0	195.218	0.131	10	30		ACEERN
CO[C@H]1CCC=CC1=O	38220146	168215749	/nfs/dbraw/zinc/21/57/49/168215749.db2.gz	KDOUILAKTGAHLQ-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
CO[C@H]1C=CC(=O)[C@@H](C)O1	39369450	168215819	/nfs/dbraw/zinc/21/58/19/168215819.db2.gz	CSEDVMRKXMDBAK-IYSWYEEDSA-N	0	0	142.154	0.503	10	30		ACEERN
CO[C@H]1CCC[C@H]1NC(=O)CC#N	50374237	168216075	/nfs/dbraw/zinc/21/60/75/168216075.db2.gz	IWBKPDVHDVJOQI-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@H]1CCCC(C=O)=C1O	100210754	168216256	/nfs/dbraw/zinc/21/62/56/168216256.db2.gz	UPJZSHYPWVHQTD-BQBZGAKWSA-N	0	0	156.181	0.570	10	30		ACEERN
CO[C@H]1CCC[C@@H]1NCC#N	50373549	168216376	/nfs/dbraw/zinc/21/63/76/168216376.db2.gz	RBUXTOVKWDTYLD-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@H]1CCC[C@H](C=O)O1	146067731	168216637	/nfs/dbraw/zinc/21/66/37/168216637.db2.gz	MTCWMPVNMWQZPY-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
CO[C@H]1CCC[C@@H]1NC(=O)CC#N	50374235	168216655	/nfs/dbraw/zinc/21/66/55/168216655.db2.gz	IWBKPDVHDVJOQI-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@H]1CCCC(C=O)=C1O	100210748	168216657	/nfs/dbraw/zinc/21/66/57/168216657.db2.gz	UPJZSHYPWVHQTD-RQJHMYQMSA-N	0	0	156.181	0.570	10	30		ACEERN
CO[C@H]1CCC[C@@H](C=O)O1	146067919	168216815	/nfs/dbraw/zinc/21/68/15/168216815.db2.gz	MTCWMPVNMWQZPY-NKWVEPMBSA-N	0	0	144.170	0.727	10	30		ACEERN
C[C@@H](NCc1ccc(C#N)o1)C(N)=O	135481351	343964115	/nfs/dbraw/zinc/96/41/15/343964115.db2.gz	ACQQHXCPOJQMTF-ZCFIWIBFSA-N	0	0	193.206	0.115	10	30		ACEERN
CO[C@H]1CCC[C@H]1NCC#N	50373551	168217256	/nfs/dbraw/zinc/21/72/56/168217256.db2.gz	RBUXTOVKWDTYLD-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@H]1CCC[C@H]1NC(=O)[C@@H](C)C#N	50374302	168217698	/nfs/dbraw/zinc/21/76/98/168217698.db2.gz	HAWISSCBQNNZEG-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H]1CCC[C@@H]1NC(=O)[C@@H](C)C#N	50374304	168217806	/nfs/dbraw/zinc/21/78/06/168217806.db2.gz	HAWISSCBQNNZEG-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H]1CC[C@H](NC(=O)CC#N)C1	231805546	168218165	/nfs/dbraw/zinc/21/81/65/168218165.db2.gz	YBHJAFRHMLBNKM-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@H]1CNC(=CC(C)=O)C1	22003628	168218258	/nfs/dbraw/zinc/21/82/58/168218258.db2.gz	KAPLWERJKPBNQK-LSFDQVSLSA-N	0	0	155.197	0.468	10	30		ACEERN
CO[C@H]1CC[C@@H](NC(=O)CC#N)C1	231805540	168218364	/nfs/dbraw/zinc/21/83/64/168218364.db2.gz	YBHJAFRHMLBNKM-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
CO[C@H]1C[C@@H](C=O)[C@@H](C)O1	34295531	168218671	/nfs/dbraw/zinc/21/86/71/168218671.db2.gz	HWTOMCWXNNJTIY-DSYKOEDSSA-N	0	0	144.170	0.583	10	30		ACEERN
CO[C@H]1O[C@@H](OC)C[C@H]1C=O	12405188	168219942	/nfs/dbraw/zinc/21/99/42/168219942.db2.gz	QMIGEDXMDGEZSR-XVMARJQXSA-N	0	0	160.169	0.167	10	30		ACEERN
CO[C@H]1C[C@H](C=O)[C@H](OC)O1	4283628	168220323	/nfs/dbraw/zinc/22/03/23/168220323.db2.gz	QMIGEDXMDGEZSR-FSDSQADBSA-N	0	0	160.169	0.167	10	30		ACEERN
CO[C@H]1O[C@H](C=O)CC[C@@H]1C	39063174	168220532	/nfs/dbraw/zinc/22/05/32/168220532.db2.gz	VFHGQHVMVJTPBQ-FXQIFTODSA-N	0	0	158.197	0.973	10	30		ACEERN
CO[C@H]1O[C@@H](OC)C[C@@H]1C=O	12405190	168221071	/nfs/dbraw/zinc/22/10/71/168221071.db2.gz	QMIGEDXMDGEZSR-QYNIQEEDSA-N	0	0	160.169	0.167	10	30		ACEERN
C=C1C(C(C)=O)C(=O)N[C@@]1(C)OC	27305541	168221548	/nfs/dbraw/zinc/22/15/48/168221548.db2.gz	HCJXNUAWWGQLEW-VIFPVBQESA-N	0	0	183.207	0.384	10	30		ACEERN
CO[C@]1(O)CCCC/C1=N/O	100207846	168222171	/nfs/dbraw/zinc/22/21/71/168222171.db2.gz	ZMNIUXFOMGMSOJ-QHRPWQPMSA-N	0	0	159.185	0.726	10	30		ACEERN
COc1c(C)ncc(C(N)=O)c1C#N	211709061	168223900	/nfs/dbraw/zinc/22/39/00/168223900.db2.gz	DSXSMXGVQYHIGU-UHFFFAOYSA-N	0	0	191.190	0.369	10	30		ACEERN
COc1c(C)ncnc1C#N	39052608	168224845	/nfs/dbraw/zinc/22/48/45/168224845.db2.gz	MCWNBBDNEDIPNG-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
COc1cc(C=NN)ccc1O	3071793	168226611	/nfs/dbraw/zinc/22/66/11/168226611.db2.gz	KJXWSOHECXNESH-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
COc1cc(C#CC=O)ccc1O	75420845	168226644	/nfs/dbraw/zinc/22/66/44/168226644.db2.gz	HPJALOWCXIWIHQ-UHFFFAOYSA-N	0	0	176.171	0.951	10	30		ACEERN
COc1cc(/C=N/O)cc(O)c1O	100329776	168226822	/nfs/dbraw/zinc/22/68/22/168226822.db2.gz	WCHGNHSEDPOLIQ-RUDMXATFSA-N	0	0	183.163	0.915	10	30		ACEERN
COc1cc(C#N)nc(C=O)c1	95765483	168226902	/nfs/dbraw/zinc/22/69/02/168226902.db2.gz	GEMWPWADNUAFHI-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
COc1cc(C#N)c(N)cn1	82408698	168227053	/nfs/dbraw/zinc/22/70/53/168227053.db2.gz	JKIZOCNELLYXEK-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
COc1cc(=O)n(C)cc1C#N	62716013	168227164	/nfs/dbraw/zinc/22/71/64/168227164.db2.gz	VDYALLOGOPUWBJ-UHFFFAOYSA-N	0	0	164.164	0.266	10	30		ACEERN
COc1cc(C#N)nc(C)n1	39053010	168227270	/nfs/dbraw/zinc/22/72/70/168227270.db2.gz	WYSJSZCCENZZBZ-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
COc1cc(C#N)cc(C=O)n1	95765612	168227467	/nfs/dbraw/zinc/22/74/67/168227467.db2.gz	PGBOYMOQRQVRHK-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
COc1cc(=O)oc(C)c1CC=O	15205116	168227986	/nfs/dbraw/zinc/22/79/86/168227986.db2.gz	OVQKHZOMEFQSJB-UHFFFAOYSA-N	0	0	182.175	0.698	10	30		ACEERN
COc1cc(C#N)c(N)c(C)n1	82404627	168228036	/nfs/dbraw/zinc/22/80/36/168228036.db2.gz	HSSAARFEAQIDJD-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
COc1cc(C#N)on1	83267315	168228106	/nfs/dbraw/zinc/22/81/06/168228106.db2.gz	QFUZGBYWOYUFIS-UHFFFAOYSA-N	0	0	124.099	0.555	10	30		ACEERN
COc1cc(CC=O)cnc1OC	144302288	168231903	/nfs/dbraw/zinc/23/19/03/168231903.db2.gz	IBHAAQIGBRNFSL-UHFFFAOYSA-N	0	0	181.191	0.840	10	30		ACEERN
COc1cc(C=O)cc(C#N)n1	95765738	168232338	/nfs/dbraw/zinc/23/23/38/168232338.db2.gz	NQKHHXULXZSEAL-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
COc1cc(C)nc(N)c1C#N	82404632	168232640	/nfs/dbraw/zinc/23/26/40/168232640.db2.gz	YHCLILYGEZVZHW-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
COc1cc(C/C(N)=N/O)ccc1O	2547340	168232858	/nfs/dbraw/zinc/23/28/58/168232858.db2.gz	XMPCOHHMHWOQBZ-UHFFFAOYSA-N	0	0	196.206	0.690	10	30		ACEERN
COc1cc(Cl)ccc1C(N)=NN	49839088	168233378	/nfs/dbraw/zinc/23/33/78/168233378.db2.gz	ICHVEAKSUQBZHW-UHFFFAOYSA-N	0	0	199.641	0.928	10	30		ACEERN
COc1cc(CNCC#N)ccn1	62070396	168234220	/nfs/dbraw/zinc/23/42/20/168234220.db2.gz	QVDGGEIIVIWKFK-UHFFFAOYSA-N	0	0	177.207	0.703	10	30		ACEERN
COc1cc(N)c(C#N)cn1	22199765	168235156	/nfs/dbraw/zinc/23/51/56/168235156.db2.gz	MHADNBHPAYWOFP-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
COc1cc(N)c(C#N)c(N)n1	22199773	168236151	/nfs/dbraw/zinc/23/61/51/168236151.db2.gz	RTXAXAWUTABNJL-UHFFFAOYSA-N	0	0	164.168	0.126	10	30		ACEERN
COc1cc(N)c(N)cc1C#N	116401500	168236260	/nfs/dbraw/zinc/23/62/60/168236260.db2.gz	DJMJYHUUAPNGMO-UHFFFAOYSA-N	0	0	163.180	0.731	10	30		ACEERN
COc1cc(NN)c(F)cc1C#N	34348283	168237745	/nfs/dbraw/zinc/23/77/45/168237745.db2.gz	IDXSSNGOJYJMIV-UHFFFAOYSA-N	0	0	181.170	0.992	10	30		ACEERN
COc1cc(=O)c(C#N)c[nH]1	39050890	168237873	/nfs/dbraw/zinc/23/78/73/168237873.db2.gz	ZPYXGIYFFIMERZ-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
COc1cc([C@H](N)C#N)ccc1O	22218197	168238775	/nfs/dbraw/zinc/23/87/75/168238775.db2.gz	NTENMKOFFLXEDZ-SSDOTTSWSA-N	0	0	178.191	0.924	10	30		ACEERN
COc1cc([C@@H](N)C#N)ccc1O	22218194	168239250	/nfs/dbraw/zinc/23/92/50/168239250.db2.gz	NTENMKOFFLXEDZ-ZETCQYMHSA-N	0	0	178.191	0.924	10	30		ACEERN
COc1cc([C@@H](O)C=O)ccc1O	895807	168239608	/nfs/dbraw/zinc/23/96/08/168239608.db2.gz	VISAJVAPYPFKCL-QMMMGPOBSA-N	0	0	182.175	0.633	10	30	endogenous,in-man	ACEERN
COc1cc[n+]([O-])cc1C#N	14507816	168241964	/nfs/dbraw/zinc/24/19/64/168241964.db2.gz	IDAACFCNBDEIOQ-UHFFFAOYSA-N	0	0	150.137	0.200	10	30		ACEERN
COc1ccc(C(N)=NN)c(F)c1	75851322	168242165	/nfs/dbraw/zinc/24/21/65/168242165.db2.gz	OHRQZPFDZWYGBT-UHFFFAOYSA-N	0	0	183.186	0.413	10	30		ACEERN
COc1ccc(/C(C[NH3+])=N\[O-])cc1	95935055	168242647	/nfs/dbraw/zinc/24/26/47/168242647.db2.gz	BJRTTYOMBHRGIJ-LUAWRHEFSA-N	0	0	180.207	0.832	10	30		ACEERN
COc1ccc(/C(N)=N/O)c(N)c1	75848069	168242923	/nfs/dbraw/zinc/24/29/23/168242923.db2.gz	LSBHYUFNTPNCLR-UHFFFAOYSA-N	0	0	181.195	0.372	10	30		ACEERN
COc1cc[nH]c1C#N	104608418	168243026	/nfs/dbraw/zinc/24/30/26/168243026.db2.gz	ZJBKWMBWNZIYGU-UHFFFAOYSA-N	0	0	122.127	0.895	10	30		ACEERN
COc1ccc(/C(C[NH3+])=N/[O-])cc1	12357094	168243322	/nfs/dbraw/zinc/24/33/22/168243322.db2.gz	BJRTTYOMBHRGIJ-PKNBQFBNSA-N	0	0	180.207	0.832	10	30		ACEERN
COc1ccc(C(=O)N=C(N)N)cc1	96246931	168243856	/nfs/dbraw/zinc/24/38/56/168243856.db2.gz	HSYMIPHKYGUZAA-UHFFFAOYSA-N	0	0	193.206	0.109	10	30		ACEERN
COc1ccc(C#CCO)cc1CO	49621763	168243978	/nfs/dbraw/zinc/24/39/78/168243978.db2.gz	DLGHLMZXJPSZHD-UHFFFAOYSA-N	0	0	192.214	0.531	10	30		ACEERN
COc1ccc(=O)n(CCC#N)n1	32179163	168244212	/nfs/dbraw/zinc/24/42/12/168244212.db2.gz	UNISHGUFOHVCRO-UHFFFAOYSA-N	0	0	179.179	0.166	10	30		ACEERN
COc1ccc(NC(N)N=N)cc1	6018164	168244447	/nfs/dbraw/zinc/24/44/47/168244447.db2.gz	HSMLKJFOROFUAK-UHFFFAOYSA-N	0	0	180.211	0.105	10	30		ACEERN
COc1ccc(C#CCO)cn1	39089534	168244684	/nfs/dbraw/zinc/24/46/84/168244684.db2.gz	NAJMXTGANIJFFS-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
COc1ccc(C#CCON)cc1	34499839	168245010	/nfs/dbraw/zinc/24/50/10/168245010.db2.gz	PWSCNOXBQAGNOL-UHFFFAOYSA-N	0	0	177.203	0.937	10	30		ACEERN
COc1ccc(C(=O)[C@H](N)C#N)cc1	39090357	168245922	/nfs/dbraw/zinc/24/59/22/168245922.db2.gz	VZTYRFNWSRDJTQ-SECBINFHSA-N	0	0	190.202	0.729	10	30		ACEERN
COc1ccc(C(=O)[C@@H](N)C#N)cc1	39090358	168246344	/nfs/dbraw/zinc/24/63/44/168246344.db2.gz	VZTYRFNWSRDJTQ-VIFPVBQESA-N	0	0	190.202	0.729	10	30		ACEERN
COc1ccc(CO)cc1C#CCO	49621764	168251651	/nfs/dbraw/zinc/25/16/51/168251651.db2.gz	CHXZHBYRGNPUDD-UHFFFAOYSA-N	0	0	192.214	0.531	10	30		ACEERN
COc1ccc(CNCC#N)cn1	62070792	168251683	/nfs/dbraw/zinc/25/16/83/168251683.db2.gz	OEWIUOWINUBGOM-UHFFFAOYSA-N	0	0	177.207	0.703	10	30		ACEERN
COc1ccc(F)c(/C(N)=N/O)c1	75848029	168252604	/nfs/dbraw/zinc/25/26/04/168252604.db2.gz	BJDSFUHSFGFXAT-UHFFFAOYSA-N	0	0	184.170	0.929	10	30		ACEERN
COc1ccc(F)cc1/C(N)=N/O	75848070	168252671	/nfs/dbraw/zinc/25/26/71/168252671.db2.gz	PNCYLEZMFDEBQO-UHFFFAOYSA-N	0	0	184.170	0.929	10	30		ACEERN
COc1ccc(F)cc1C(N)=NN	75851378	168252753	/nfs/dbraw/zinc/25/27/53/168252753.db2.gz	TUPSMCHPVIYDOE-UHFFFAOYSA-N	0	0	183.186	0.413	10	30		ACEERN
COc1ccc(Cl)cc1C(N)=NN	42038540	168253145	/nfs/dbraw/zinc/25/31/45/168253145.db2.gz	KFLMMKVFPFIVSK-UHFFFAOYSA-N	0	0	199.641	0.928	10	30		ACEERN
COc1ccc(N/C(N)=N/O)cc1	13558693	168254246	/nfs/dbraw/zinc/25/42/46/168254246.db2.gz	GJAUXEKYAUWERH-UHFFFAOYSA-N	0	0	181.195	0.811	10	30		ACEERN
COc1ccc(N)c(C(=O)NO)c1	35837269	168254973	/nfs/dbraw/zinc/25/49/73/168254973.db2.gz	ZTRVHLKVOWQVEN-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
COc1ccc(OC[C@@H](N)C#N)cc1	19665786	168255660	/nfs/dbraw/zinc/25/56/60/168255660.db2.gz	IUGXQOIIGJVKPO-QMMMGPOBSA-N	0	0	192.218	0.925	10	30		ACEERN
COC1CN(Cc2ccc(C#N)o2)C1	334732522	168147753	/nfs/dbraw/zinc/14/77/53/168147753.db2.gz	HVTJLWIUBCWFCB-UHFFFAOYSA-N	0	0	192.218	0.982	10	30		ACEERN
COc1ccc(OC)c2c1=CC=2C#N	35569537	168256011	/nfs/dbraw/zinc/25/60/11/168256011.db2.gz	REAPZESXPCSLLW-UHFFFAOYSA-N	0	0	187.198	0.172	10	30		ACEERN
COc1ccc([C@@H](C#N)C(N)=O)cc1	1758613	168256032	/nfs/dbraw/zinc/25/60/32/168256032.db2.gz	GSDIAEQOIBSQBJ-SECBINFHSA-N	0	0	190.202	0.788	10	30		ACEERN
COc1ccc([C@@H](C#N)NN)cc1	58519067	168256325	/nfs/dbraw/zinc/25/63/25/168256325.db2.gz	NXDLSSVSCAMAGQ-SECBINFHSA-N	0	0	177.207	0.723	10	30		ACEERN
COc1ccc(OC[C@H](N)C#N)cc1	19665789	168257031	/nfs/dbraw/zinc/25/70/31/168257031.db2.gz	IUGXQOIIGJVKPO-MRVPVSSYSA-N	0	0	192.218	0.925	10	30		ACEERN
COc1ccc([C@@](C)(C#N)NN)cc1	58521493	168257286	/nfs/dbraw/zinc/25/72/86/168257286.db2.gz	ANHZRAMAILVZCW-SNVBAGLBSA-N	0	0	191.234	0.897	10	30		ACEERN
COc1ccc([C@@H](N)C#N)cc1O	22211176	168257725	/nfs/dbraw/zinc/25/77/25/168257725.db2.gz	ISMLEXCHXFBYBW-ZETCQYMHSA-N	0	0	178.191	0.924	10	30		ACEERN
COc1ccc([C@@H](O)[C@@H](O)C=O)cc1	115679021	168257764	/nfs/dbraw/zinc/25/77/64/168257764.db2.gz	HWUNYPVMZMIARC-VHSXEESVSA-N	0	0	196.202	0.288	10	30		ACEERN
COc1ccc([C@@H](O)[C@H](O)C=O)cc1	115679025	168258144	/nfs/dbraw/zinc/25/81/44/168258144.db2.gz	HWUNYPVMZMIARC-NXEZZACHSA-N	0	0	196.202	0.288	10	30		ACEERN
COc1ccc([C@H](O)[C@@H](O)C=O)cc1	115679023	168259052	/nfs/dbraw/zinc/25/90/52/168259052.db2.gz	HWUNYPVMZMIARC-UWVGGRQHSA-N	0	0	196.202	0.288	10	30		ACEERN
COc1ccc([C@H](C#N)C(N)=O)cc1	2042132	168259076	/nfs/dbraw/zinc/25/90/76/168259076.db2.gz	GSDIAEQOIBSQBJ-VIFPVBQESA-N	0	0	190.202	0.788	10	30		ACEERN
COc1ccc([C@H](N)C#N)cc1O	22211178	168259146	/nfs/dbraw/zinc/25/91/46/168259146.db2.gz	ISMLEXCHXFBYBW-SSDOTTSWSA-N	0	0	178.191	0.924	10	30		ACEERN
COc1ccc([C@H](O)[C@H](O)C=O)cc1	115679028	168260014	/nfs/dbraw/zinc/26/00/14/168260014.db2.gz	HWUNYPVMZMIARC-ZJUUUORDSA-N	0	0	196.202	0.288	10	30		ACEERN
COc1ccc([C@H](C#N)NN)cc1	58519069	168260083	/nfs/dbraw/zinc/26/00/83/168260083.db2.gz	NXDLSSVSCAMAGQ-VIFPVBQESA-N	0	0	177.207	0.723	10	30		ACEERN
COc1ccc([C@](C)(C#N)NN)cc1	58521494	168260490	/nfs/dbraw/zinc/26/04/90/168260490.db2.gz	ANHZRAMAILVZCW-JTQLQIEISA-N	0	0	191.234	0.897	10	30		ACEERN
COc1ccc2c(c1)C(=O)N(O)C2=O	34759706	168262508	/nfs/dbraw/zinc/26/25/08/168262508.db2.gz	VJVPGXXYLJECOC-UHFFFAOYSA-N	0	0	193.158	0.680	10	30		ACEERN
COc1ccc2c(c1)nc(C#N)n2N	76083207	168264222	/nfs/dbraw/zinc/26/42/22/168264222.db2.gz	AESZWMQRKVXPDS-UHFFFAOYSA-N	0	0	188.190	0.630	10	30		ACEERN
COc1cccc(C(=O)NO)c1O	19503821	168267560	/nfs/dbraw/zinc/26/75/60/168267560.db2.gz	YABFXMPWTNNGJA-UHFFFAOYSA-N	0	0	183.163	0.520	10	30		ACEERN
COc1cccc(NC(N)N=N)c1	6019036	168267729	/nfs/dbraw/zinc/26/77/29/168267729.db2.gz	CCRSZAXOPVIVON-UHFFFAOYSA-N	0	0	180.211	0.105	10	30		ACEERN
COc1cccc(C(N)=NN)c1F	75851321	168267783	/nfs/dbraw/zinc/26/77/83/168267783.db2.gz	CCIAZSWWIMWLRQ-UHFFFAOYSA-N	0	0	183.186	0.413	10	30		ACEERN
COc1cccc(/C(C[NH3+])=N/[O-])c1	12357095	168268103	/nfs/dbraw/zinc/26/81/03/168268103.db2.gz	AYQBKVLYVDZEKO-PKNBQFBNSA-N	0	0	180.207	0.832	10	30		ACEERN
COc1cccc(C(=O)[C@@H](N)C#N)c1	39090387	168268189	/nfs/dbraw/zinc/26/81/89/168268189.db2.gz	UCJXWVLYCPSKFT-VIFPVBQESA-N	0	0	190.202	0.729	10	30		ACEERN
COc1cccc(C(=O)NO)c1F	75898809	168268491	/nfs/dbraw/zinc/26/84/91/168268491.db2.gz	DLEBDCPZHSKVMO-UHFFFAOYSA-N	0	0	185.154	0.953	10	30		ACEERN
COc1cccc(C(=O)[C@H](N)C#N)c1	39090386	168268553	/nfs/dbraw/zinc/26/85/53/168268553.db2.gz	UCJXWVLYCPSKFT-SECBINFHSA-N	0	0	190.202	0.729	10	30		ACEERN
COc1cccc(F)c1C(N)=NN	75851323	168269970	/nfs/dbraw/zinc/26/99/70/168269970.db2.gz	ZZLTXQZFJUTXOB-UHFFFAOYSA-N	0	0	183.186	0.413	10	30		ACEERN
COc1cccc(OC[C@@H](N)C#N)c1	19665780	168270328	/nfs/dbraw/zinc/27/03/28/168270328.db2.gz	MNUJKDXZIOYPIA-QMMMGPOBSA-N	0	0	192.218	0.925	10	30		ACEERN
COc1cccc(OC)c1C(=O)NO	19425268	168270756	/nfs/dbraw/zinc/27/07/56/168270756.db2.gz	UCSCCSDEGMOIQL-UHFFFAOYSA-N	0	0	197.190	0.823	10	30		ACEERN
COc1cccc(OC)c1C(N)=NN	42038497	168270823	/nfs/dbraw/zinc/27/08/23/168270823.db2.gz	BOYFVXBVNYNTAK-UHFFFAOYSA-N	0	0	195.222	0.283	10	30		ACEERN
COc1cccc(OC[C@H](N)C#N)c1	19665783	168271586	/nfs/dbraw/zinc/27/15/86/168271586.db2.gz	MNUJKDXZIOYPIA-MRVPVSSYSA-N	0	0	192.218	0.925	10	30		ACEERN
COc1cccc([C@@H](C#N)NN)c1	58519063	168271614	/nfs/dbraw/zinc/27/16/14/168271614.db2.gz	POXCJNHMBNBTNZ-SECBINFHSA-N	0	0	177.207	0.723	10	30		ACEERN
COc1cccc(OC/C(N)=N/O)c1	19426631	168271798	/nfs/dbraw/zinc/27/17/98/168271798.db2.gz	ZQGLZVVQDQCDOO-UHFFFAOYSA-N	0	0	196.206	0.820	10	30		ACEERN
COc1cccc([C@](C)(C#N)NN)c1	58521503	168272143	/nfs/dbraw/zinc/27/21/43/168272143.db2.gz	ZXGUVXGUWGEBLT-JTQLQIEISA-N	0	0	191.234	0.897	10	30		ACEERN
COc1cccc([C@@](C)(C#N)NN)c1	58521500	168272178	/nfs/dbraw/zinc/27/21/78/168272178.db2.gz	ZXGUVXGUWGEBLT-SNVBAGLBSA-N	0	0	191.234	0.897	10	30		ACEERN
COc1cccc([C@H](O)C=O)c1	50161283	168272764	/nfs/dbraw/zinc/27/27/64/168272764.db2.gz	RKVIZDYSVBLSFP-SECBINFHSA-N	0	0	166.176	0.928	10	30		ACEERN
COc1cccc([C@H](C#N)NN)c1	58519065	168272981	/nfs/dbraw/zinc/27/29/81/168272981.db2.gz	POXCJNHMBNBTNZ-VIFPVBQESA-N	0	0	177.207	0.723	10	30		ACEERN
COc1ccccc1NC(N)N=N	6019228	168276892	/nfs/dbraw/zinc/27/68/92/168276892.db2.gz	IKDWZDVMYYXKHM-UHFFFAOYSA-N	0	0	180.211	0.105	10	30		ACEERN
COc1ccccc1[C@](C)(C#N)NN	58521499	168277524	/nfs/dbraw/zinc/27/75/24/168277524.db2.gz	OJFAYIZSHXUYBT-JTQLQIEISA-N	0	0	191.234	0.897	10	30		ACEERN
COc1ccccc1[C@H](C#N)NN	58519062	168277566	/nfs/dbraw/zinc/27/75/66/168277566.db2.gz	GRVLRDGGWTYDBD-QMMMGPOBSA-N	0	0	177.207	0.723	10	30		ACEERN
COc1cccn(CC#N)c1=O	57792974	168277674	/nfs/dbraw/zinc/27/76/74/168277674.db2.gz	DDOSTOXMWLRCEW-UHFFFAOYSA-N	0	0	164.164	0.380	10	30		ACEERN
COc1ccnc(C#CCO)c1	39089532	168278316	/nfs/dbraw/zinc/27/83/16/168278316.db2.gz	WTFWPWLBHNRTSM-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
COc1cccn(CCC#N)c1=O	57792405	168278755	/nfs/dbraw/zinc/27/87/55/168278755.db2.gz	MZPCSIMLJDTIPS-UHFFFAOYSA-N	0	0	178.191	0.771	10	30		ACEERN
COc1cnc(C#N)c(C#N)n1	95757587	168279141	/nfs/dbraw/zinc/27/91/41/168279141.db2.gz	ULBOSMFXVAUSSC-UHFFFAOYSA-N	0	0	160.136	0.229	10	30		ACEERN
COc1c[nH]c(C#N)cc1=O	39051115	168279323	/nfs/dbraw/zinc/27/93/23/168279323.db2.gz	BKOSITPBUCLQPF-UHFFFAOYSA-N	0	0	150.137	0.667	10	30		ACEERN
COc1cnc(C#N)c(C)n1	95774770	168279373	/nfs/dbraw/zinc/27/93/73/168279373.db2.gz	OSIRRZAXXSWXPC-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
COc1cnc(C#N)cc1C(N)=O	75567128	168279454	/nfs/dbraw/zinc/27/94/54/168279454.db2.gz	PVNRLTHNAFXWPW-UHFFFAOYSA-N	0	0	177.163	0.061	10	30		ACEERN
COc1cnc(C#N)nc1OC	75546565	168279777	/nfs/dbraw/zinc/27/97/77/168279777.db2.gz	QMUDFFCRZXIGRY-UHFFFAOYSA-N	0	0	165.152	0.365	10	30		ACEERN
COc1cnc(C)c(N)c1C#N	39136007	168280036	/nfs/dbraw/zinc/28/00/36/168280036.db2.gz	CFWJUQOURDTVLT-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
COc1cnc(C#N)nc1C	39052610	168280222	/nfs/dbraw/zinc/28/02/22/168280222.db2.gz	LJNWZNXXBGZDRK-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
COc1ccnc(OC)c1C#N	44551981	168280396	/nfs/dbraw/zinc/28/03/96/168280396.db2.gz	MVVPCIPULGHDSS-UHFFFAOYSA-N	0	0	164.164	0.970	10	30		ACEERN
COc1ccncc1C#CCO	39089533	168280632	/nfs/dbraw/zinc/28/06/32/168280632.db2.gz	NHXDZRLLXOZUJH-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
COc1cnnc(C#N)c1	211569664	168281719	/nfs/dbraw/zinc/28/17/19/168281719.db2.gz	KWURITGDJPKKPI-UHFFFAOYSA-N	0	0	135.126	0.357	10	30		ACEERN
COc1nc(C)c(C#N)c(N)c1C#N	34133000	168282326	/nfs/dbraw/zinc/28/23/26/168282326.db2.gz	WDKKVHRIGLTABU-UHFFFAOYSA-N	0	0	188.190	0.724	10	30		ACEERN
N#Cc1ccc(NC2(CO)CC2)nc1	135513159	343964645	/nfs/dbraw/zinc/96/46/45/343964645.db2.gz	LAMVXDPMAOFQLW-UHFFFAOYSA-N	0	0	189.218	0.890	10	30		ACEERN
COc1nc(C)cc(C#N)c1N	82404674	168282511	/nfs/dbraw/zinc/28/25/11/168282511.db2.gz	ZGFRHIYNGKKGJH-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
COc1nc(C#N)c(C#N)n1C	34291026	168282815	/nfs/dbraw/zinc/28/28/15/168282815.db2.gz	JTHKKMBGCUHJQB-UHFFFAOYSA-N	0	0	162.152	0.172	10	30		ACEERN
COc1nc(C)nc(OC)c1C#N	45817391	168283417	/nfs/dbraw/zinc/28/34/17/168283417.db2.gz	NZXKFEZGUIIUBV-UHFFFAOYSA-N	0	0	179.179	0.674	10	30		ACEERN
COc1nc2c(cc1C#N)NCC2	89212405	168284115	/nfs/dbraw/zinc/28/41/15/168284115.db2.gz	NSGPVBKKWHYQMF-UHFFFAOYSA-N	0	0	175.191	0.930	10	30		ACEERN
COc1nc(N=[N+]=[N-])nc(N(C)C)n1	196484285	168284700	/nfs/dbraw/zinc/28/47/00/168284700.db2.gz	FUUSFVYTIOCAAP-UHFFFAOYSA-N	0	0	195.186	0.888	10	30		ACEERN
COc1nc(N)sc1C#N	39089319	168285294	/nfs/dbraw/zinc/28/52/94/168285294.db2.gz	WFOQTAWDTKYJTK-UHFFFAOYSA-N	0	0	155.182	0.606	10	30		ACEERN
COc1nc(N)nc(N=[N+]=[N-])n1	31623463	168285525	/nfs/dbraw/zinc/28/55/25/168285525.db2.gz	UVYKKURCSDLWKK-UHFFFAOYSA-N	0	0	167.132	0.404	10	30		ACEERN
COc1ncc(CC#N)c(OC)n1	44368263	168287060	/nfs/dbraw/zinc/28/70/60/168287060.db2.gz	LKBQKAVLPACEND-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
COc1ncc(F)nc1C#N	39088542	168287306	/nfs/dbraw/zinc/28/73/06/168287306.db2.gz	NGBXLJHFFFPLAW-UHFFFAOYSA-N	0	0	153.116	0.496	10	30		ACEERN
COc1nccc2c1C[C@H](C=O)N2C	21300468	168288180	/nfs/dbraw/zinc/28/81/80/168288180.db2.gz	VYQSTSNTERDETF-SSDOTTSWSA-N	0	0	192.218	0.650	10	30		ACEERN
COc1ncccc1CNCC#N	37485436	168288361	/nfs/dbraw/zinc/28/83/61/168288361.db2.gz	OIHSYMDBMPKDRE-UHFFFAOYSA-N	0	0	177.207	0.703	10	30		ACEERN
COc1ncnc(C)c1C#N	83268083	168288451	/nfs/dbraw/zinc/28/84/51/168288451.db2.gz	OQUNFOSVLAYJOP-UHFFFAOYSA-N	0	0	149.153	0.665	10	30		ACEERN
COc1nccc2c1C[C@@H](C=O)N2C	21300472	168288571	/nfs/dbraw/zinc/28/85/71/168288571.db2.gz	VYQSTSNTERDETF-ZETCQYMHSA-N	0	0	192.218	0.650	10	30		ACEERN
COc1nnc(C)c(C)c1/C(N)=N\O	40291908	168289190	/nfs/dbraw/zinc/28/91/90/168289190.db2.gz	IMCXMTLRTXMESY-UHFFFAOYSA-N	0	0	196.210	0.197	10	30		ACEERN
COn1c(C#N)nc2ccccc21	95924509	168290470	/nfs/dbraw/zinc/29/04/70/168290470.db2.gz	HBEKWLYJJNEHLG-UHFFFAOYSA-N	0	0	173.175	0.966	10	30		ACEERN
COc1nnc(C#N)c(N)c1Cl	335738	168290801	/nfs/dbraw/zinc/29/08/01/168290801.db2.gz	RQPUTVHORXGGRK-UHFFFAOYSA-N	0	0	184.586	0.592	10	30		ACEERN
COc1nnc(C)c(C)c1C#N	40217680	168290819	/nfs/dbraw/zinc/29/08/19/168290819.db2.gz	BKYDTEWBFZQBPR-UHFFFAOYSA-N	0	0	163.180	0.974	10	30		ACEERN
CS(=O)(=O)N(CCC#N)C1CC1	42301636	168291397	/nfs/dbraw/zinc/29/13/97/168291397.db2.gz	PFRLECOJCYNTSF-UHFFFAOYSA-N	0	0	188.252	0.324	10	30		ACEERN
CS(=O)(=O)C[C@@H](S)CS	71872182	168291647	/nfs/dbraw/zinc/29/16/47/168291647.db2.gz	BWSCSNOVFCSGFO-BYPYZUCNSA-N	0	0	186.323	0.259	10	30		ACEERN
CS(=O)(=O)CCCC#N	44594906	168291704	/nfs/dbraw/zinc/29/17/04/168291704.db2.gz	GFRFYHPRAPQIIX-UHFFFAOYSA-N	0	0	147.199	0.335	10	30		ACEERN
CS(=O)(=O)C[C@H](S)CS	71872181	168291867	/nfs/dbraw/zinc/29/18/67/168291867.db2.gz	BWSCSNOVFCSGFO-SCSAIBSYSA-N	0	0	186.323	0.259	10	30		ACEERN
CS(=O)(=O)N1CCCC[C@H]1C#N	32629027	168291897	/nfs/dbraw/zinc/29/18/97/168291897.db2.gz	WRCJWQRSWFXPMU-ZETCQYMHSA-N	0	0	188.252	0.324	10	30		ACEERN
CS(=O)(=O)N=C(N)c1ccccc1	4194853	168291957	/nfs/dbraw/zinc/29/19/57/168291957.db2.gz	GDHORXMNHJDAQY-UHFFFAOYSA-N	0	0	198.247	0.352	10	30		ACEERN
CS(=O)(=O)N1CCCC[C@@H]1C#N	32629025	168292115	/nfs/dbraw/zinc/29/21/15/168292115.db2.gz	WRCJWQRSWFXPMU-SSDOTTSWSA-N	0	0	188.252	0.324	10	30		ACEERN
CS(=O)(=O)O[C@@H]1CCCC[C@@H]1O	62720179	168292922	/nfs/dbraw/zinc/29/29/22/168292922.db2.gz	ZAWFZEFXFJKOLK-NKWVEPMBSA-N	0	0	194.252	0.266	10	30		ACEERN
CS(=O)(=O)OCC1CC1	6019498	168293026	/nfs/dbraw/zinc/29/30/26/168293026.db2.gz	KVGWLBBNYLXXSJ-UHFFFAOYSA-N	0	0	150.199	0.373	10	30		ACEERN
CS(=O)(=O)O[C@H]1CCCC[C@@H]1O	62720182	168293345	/nfs/dbraw/zinc/29/33/45/168293345.db2.gz	ZAWFZEFXFJKOLK-BQBZGAKWSA-N	0	0	194.252	0.266	10	30		ACEERN
CS(=O)(=O)OCC1CCC1	113166521	168293372	/nfs/dbraw/zinc/29/33/72/168293372.db2.gz	FKGIKRMZMCYOAL-UHFFFAOYSA-N	0	0	164.226	0.763	10	30		ACEERN
CS(=O)(=O)OC1CCCC1	39385500	168293545	/nfs/dbraw/zinc/29/35/45/168293545.db2.gz	KAQVFEITQMBSEF-UHFFFAOYSA-N	0	0	164.226	0.905	10	30		ACEERN
CS(=O)(=O)OC1CCC1	34477015	168293858	/nfs/dbraw/zinc/29/38/58/168293858.db2.gz	FIOVMKKOHJJECB-UHFFFAOYSA-N	0	0	150.199	0.515	10	30		ACEERN
CS(=O)(=O)NC1(C#N)CCCC1	34156902	168293869	/nfs/dbraw/zinc/29/38/69/168293869.db2.gz	SKCDFWRKXBKZGC-UHFFFAOYSA-N	0	0	188.252	0.372	10	30		ACEERN
CS(=O)(=O)OC1CCSCC1	39224996	168294068	/nfs/dbraw/zinc/29/40/68/168294068.db2.gz	ULGVBDOBXFPSDT-UHFFFAOYSA-N	0	0	196.293	0.858	10	30		ACEERN
CS(=O)(=O)O[C@H]1CCCC[C@H]1O	62720187	168294268	/nfs/dbraw/zinc/29/42/68/168294268.db2.gz	ZAWFZEFXFJKOLK-RQJHMYQMSA-N	0	0	194.252	0.266	10	30		ACEERN
CS(=O)(=O)O[C@@H]1CCCC[C@H]1O	62720185	168294382	/nfs/dbraw/zinc/29/43/82/168294382.db2.gz	ZAWFZEFXFJKOLK-RNFRBKRXSA-N	0	0	194.252	0.266	10	30		ACEERN
CS(=O)(=O)c1ccc(N)c(C#N)c1	34434675	168295375	/nfs/dbraw/zinc/29/53/75/168295375.db2.gz	WGEWJAUIKGGSOE-UHFFFAOYSA-N	0	0	196.231	0.544	10	30		ACEERN
CSC(=N)NC(N)=S	6425133	168296189	/nfs/dbraw/zinc/29/61/89/168296189.db2.gz	UXBJAMCSQXIMQB-UHFFFAOYSA-N	0	0	149.244	0.529	10	30	in-vitro	ACEERN
CSC(N)=CC(C)=O	273377	168296633	/nfs/dbraw/zinc/29/66/33/168296633.db2.gz	LTQUAJUKSJDWEF-HYXAFXHYSA-N	0	0	131.200	0.739	10	30		ACEERN
CSC#CCCO	32230520	168296651	/nfs/dbraw/zinc/29/66/51/168296651.db2.gz	YYYVYWHVUASADJ-UHFFFAOYSA-N	0	0	116.185	0.693	10	30		ACEERN
CSC(=N)Nc1nncs1	45028229	168296886	/nfs/dbraw/zinc/29/68/86/168296886.db2.gz	AURPCPQVHMFLJN-UHFFFAOYSA-N	0	0	174.254	0.847	10	30		ACEERN
CSC1=NCC[C@]1(C#N)C(N)=O	38292845	168297203	/nfs/dbraw/zinc/29/72/03/168297203.db2.gz	VXMYMIXIUQJYSM-ZETCQYMHSA-N	0	0	183.236	0.147	10	30		ACEERN
CSC(=NC#N)N1CCC(O)CC1	250939899	168297221	/nfs/dbraw/zinc/29/72/21/168297221.db2.gz	IIUQAKYRPSQDCU-UHFFFAOYSA-N	0	0	199.279	0.643	10	30		ACEERN
CS/C(C)=N/OC(N)=O	43061773	168297296	/nfs/dbraw/zinc/29/72/96/168297296.db2.gz	VCFUBFMWDABVJZ-ZZXKWVIFSA-N	0	0	148.187	0.778	10	30		ACEERN
CSC(N)=CC(C)=O	100101442	168297386	/nfs/dbraw/zinc/29/73/86/168297386.db2.gz	LTQUAJUKSJDWEF-HWKANZROSA-N	0	0	131.200	0.739	10	30		ACEERN
CSC#CCO	37632170	168297521	/nfs/dbraw/zinc/29/75/21/168297521.db2.gz	MCTOFFBSAMPFTG-UHFFFAOYSA-N	0	0	102.158	0.303	10	30		ACEERN
CSC1=CC(=O)C=CC1=O	100069377	168297671	/nfs/dbraw/zinc/29/76/71/168297671.db2.gz	WITSQZWTUMQIBS-UHFFFAOYSA-N	0	0	154.190	0.941	10	30		ACEERN
CSC1=NCC[C@@]1(C#N)C(N)=O	38292844	168297760	/nfs/dbraw/zinc/29/77/60/168297760.db2.gz	VXMYMIXIUQJYSM-SSDOTTSWSA-N	0	0	183.236	0.147	10	30		ACEERN
CSCC(=O)N1CC(C)(C#N)C1	306511812	168297987	/nfs/dbraw/zinc/29/79/87/168297987.db2.gz	OCPRAPXIZXVROE-UHFFFAOYSA-N	0	0	184.264	0.721	10	30		ACEERN
CSCC(=O)N(C)CCC#N	37980316	168298168	/nfs/dbraw/zinc/29/81/68/168298168.db2.gz	UXEHYDORKBRHGK-UHFFFAOYSA-N	0	0	172.253	0.721	10	30		ACEERN
CSCCN1CCO[C@H](C#N)C1	122773392	168299900	/nfs/dbraw/zinc/29/99/00/168299900.db2.gz	HKNVSHMSWKDEDS-MRVPVSSYSA-N	0	0	186.280	0.574	10	30		ACEERN
CSCCN1CCOC[C@H]1C#N	335890527	168300698	/nfs/dbraw/zinc/30/06/98/168300698.db2.gz	XXJGDZSCQYMCAX-MRVPVSSYSA-N	0	0	186.280	0.574	10	30		ACEERN
CSCC[C@@H](N)C#N	13549153	168300711	/nfs/dbraw/zinc/30/07/11/168300711.db2.gz	MWLKEJXYXYRWIH-RXMQYKEDSA-N	0	0	130.216	0.590	10	30		ACEERN
CSCCN1CCO[C@@H](C#N)C1	122773639	168301101	/nfs/dbraw/zinc/30/11/01/168301101.db2.gz	HKNVSHMSWKDEDS-QMMMGPOBSA-N	0	0	186.280	0.574	10	30		ACEERN
CSCCN1CCOC[C@@H]1C#N	335890528	168301328	/nfs/dbraw/zinc/30/13/28/168301328.db2.gz	XXJGDZSCQYMCAX-QMMMGPOBSA-N	0	0	186.280	0.574	10	30		ACEERN
CSCC[C@H](N)C#N	37472219	168302308	/nfs/dbraw/zinc/30/23/08/168302308.db2.gz	MWLKEJXYXYRWIH-YFKPBYRVSA-N	0	0	130.216	0.590	10	30		ACEERN
CSC[C@@H](N)C#N	45366448	168303174	/nfs/dbraw/zinc/30/31/74/168303174.db2.gz	GWJBKPZWNPKQHS-BYPYZUCNSA-N	0	0	116.189	0.200	10	30		ACEERN
CSC[C@@H](C)/C(N)=N/O	38063699	168303474	/nfs/dbraw/zinc/30/34/74/168303474.db2.gz	XSLYUQVTUPJUFA-SCSAIBSYSA-N	0	0	148.231	0.732	10	30		ACEERN
CSC[C@@H](C#N)NC1CC1	45366475	168303549	/nfs/dbraw/zinc/30/35/49/168303549.db2.gz	MUXQUSMRPJPADW-SSDOTTSWSA-N	0	0	156.254	0.994	10	30		ACEERN
CSCCn1cnc(C#N)cc1=O	335363453	168303616	/nfs/dbraw/zinc/30/36/16/168303616.db2.gz	SVEIIMGHNRZRKD-UHFFFAOYSA-N	0	0	195.247	0.478	10	30		ACEERN
CSC[C@H](C)/C(N)=N/O	38063698	168303887	/nfs/dbraw/zinc/30/38/87/168303887.db2.gz	XSLYUQVTUPJUFA-BYPYZUCNSA-N	0	0	148.231	0.732	10	30		ACEERN
CSC[C@H](N)C#N	45366445	168304894	/nfs/dbraw/zinc/30/48/94/168304894.db2.gz	GWJBKPZWNPKQHS-SCSAIBSYSA-N	0	0	116.189	0.200	10	30		ACEERN
CSC(C=O)=C(C)O	100218189	168306202	/nfs/dbraw/zinc/30/62/02/168306202.db2.gz	JTGKQNRBRREXJU-YFKPBYRVSA-N	0	0	132.184	0.506	10	30		ACEERN
CS[C@@H](C)/C(N)=N/O	43517424	168306224	/nfs/dbraw/zinc/30/62/24/168306224.db2.gz	SDQYHJLYMOQNHQ-VKHMYHEASA-N	0	0	134.204	0.484	10	30		ACEERN
CS[C@@H](C)C/C(N)=N/O	38063700	168306362	/nfs/dbraw/zinc/30/63/62/168306362.db2.gz	SNWXEIWYCOQSSF-BYPYZUCNSA-N	0	0	148.231	0.874	10	30		ACEERN
CS[C@H](C)C/C(N)=N/O	38063701	168307152	/nfs/dbraw/zinc/30/71/52/168307152.db2.gz	SNWXEIWYCOQSSF-SCSAIBSYSA-N	0	0	148.231	0.874	10	30		ACEERN
CS[C@@]1(C=O)C[C@@H]1C=O	39061469	168307851	/nfs/dbraw/zinc/30/78/51/168307851.db2.gz	UQEFIXKTJYUENK-PHDIDXHHSA-N	0	0	144.195	0.506	10	30		ACEERN
CS[C@H](C)/C(N)=N/O	43517427	168308163	/nfs/dbraw/zinc/30/81/63/168308163.db2.gz	SDQYHJLYMOQNHQ-GSVOUGTGSA-N	0	0	134.204	0.484	10	30		ACEERN
CSC(C=O)=C(C)O	100218187	168308206	/nfs/dbraw/zinc/30/82/06/168308206.db2.gz	JTGKQNRBRREXJU-RXMQYKEDSA-N	0	0	132.184	0.506	10	30		ACEERN
CSc1cc(/C(N)=N/O)ccn1	38063682	168309960	/nfs/dbraw/zinc/30/99/60/168309960.db2.gz	ABMQBJGHCROVLY-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
CSc1ccc(/C(N)=N/O)cn1	38063681	168310055	/nfs/dbraw/zinc/31/00/55/168310055.db2.gz	OQRKFXCVUZNEIH-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
CSc1nc(N)nn1CC#N	39648879	168313506	/nfs/dbraw/zinc/31/35/06/168313506.db2.gz	KBXOKVDLLZGWBM-UHFFFAOYSA-N	0	0	169.213	0.106	10	30		ACEERN
CSc1nc(N)n(CCC#N)n1	39648882	168313565	/nfs/dbraw/zinc/31/35/65/168313565.db2.gz	KGVGYMRHKRPPEV-UHFFFAOYSA-N	0	0	183.240	0.496	10	30		ACEERN
CSc1nc(N)c(C#N)nc1C#N	34069504	168313669	/nfs/dbraw/zinc/31/36/69/168313669.db2.gz	MICKNUBDBPSQMV-UHFFFAOYSA-N	0	0	191.219	0.524	10	30		ACEERN
CSc1nc(N)nn1CCC#N	4323336	168313788	/nfs/dbraw/zinc/31/37/88/168313788.db2.gz	IQRKZBMSJYWWIO-UHFFFAOYSA-N	0	0	183.240	0.496	10	30		ACEERN
CSc1nc(N)nc(N)c1C#N	19260585	168314079	/nfs/dbraw/zinc/31/40/79/168314079.db2.gz	SJRJFNYYCWKDNG-UHFFFAOYSA-N	0	0	181.224	0.235	10	30		ACEERN
CSc1nc(N)c(C#N)n1C	39082642	168314095	/nfs/dbraw/zinc/31/40/95/168314095.db2.gz	ZPUMJTFVHPSBSG-UHFFFAOYSA-N	0	0	168.225	0.596	10	30		ACEERN
CSc1nc(C#N)c(N)n1C	5504261	168314690	/nfs/dbraw/zinc/31/46/90/168314690.db2.gz	HAOBVJVRQKKRRW-UHFFFAOYSA-N	0	0	168.225	0.596	10	30		ACEERN
CSc1nc(N)ncc1C#N	75547205	168314700	/nfs/dbraw/zinc/31/47/00/168314700.db2.gz	WZODKRNSUNNOQQ-UHFFFAOYSA-N	0	0	166.209	0.652	10	30		ACEERN
CSc1nc(C)n(C)c(=O)c1C#N	75598036	168314971	/nfs/dbraw/zinc/31/49/71/168314971.db2.gz	SJUQCIHARYWITF-UHFFFAOYSA-N	0	0	195.247	0.682	10	30		ACEERN
CSc1nc(N)n(CC#N)n1	39648878	168315374	/nfs/dbraw/zinc/31/53/74/168315374.db2.gz	ARCWZPLIGROBPE-UHFFFAOYSA-N	0	0	169.213	0.106	10	30		ACEERN
CSc1ncc(C#N)nn1	82407775	168316703	/nfs/dbraw/zinc/31/67/03/168316703.db2.gz	XLABRYXJMWEZAT-UHFFFAOYSA-N	0	0	152.182	0.465	10	30		ACEERN
CSc1nn(CCO)c(N)c1C#N	36929492	168316859	/nfs/dbraw/zinc/31/68/59/168316859.db2.gz	PYJRBPYDGMYAMP-UHFFFAOYSA-N	0	0	198.251	0.051	10	30		ACEERN
CSc1ncccc1/C(N)=N/O	38063680	168316964	/nfs/dbraw/zinc/31/69/64/168316964.db2.gz	JGNWWBNEAGHCNP-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
CSc1ncnc2[nH]nc(C#N)c12	75580108	168316981	/nfs/dbraw/zinc/31/69/81/168316981.db2.gz	BQSKLWXSNMIQBE-UHFFFAOYSA-N	0	0	191.219	0.946	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)C[C@H]1CCCO1	44824486	168317303	/nfs/dbraw/zinc/31/73/03/168317303.db2.gz	MUQSPUQHDAIWQW-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](/C(N)=N/O)n1cc(Cl)cn1	43516419	168317531	/nfs/dbraw/zinc/31/75/31/168317531.db2.gz	MPHNURJKRCXRLG-BYPYZUCNSA-N	0	0	188.618	0.844	10	30		ACEERN
C[C@@H](C#N)C(=O)NC1CCC(O)CC1	44809008	168317678	/nfs/dbraw/zinc/31/76/78/168317678.db2.gz	VOKQXJVZEXQXEL-UEJVZZJDSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)C1CCOCC1	44823472	168317824	/nfs/dbraw/zinc/31/78/24/168317824.db2.gz	HKJPEHBIXBWCMW-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
CSc1nnc(N)n1CC#N	1921734	168317843	/nfs/dbraw/zinc/31/78/43/168317843.db2.gz	GSFXGSIZAIJORU-UHFFFAOYSA-N	0	0	169.213	0.106	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)C[C@@H]1CCCO1	44824484	168317912	/nfs/dbraw/zinc/31/79/12/168317912.db2.gz	MUQSPUQHDAIWQW-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#Cc1ccoc1)N(O)C(N)=O	13762942	168317971	/nfs/dbraw/zinc/31/79/71/168317971.db2.gz	WSEQBYXQIRVWSS-ZETCQYMHSA-N	0	0	194.190	0.790	10	30		ACEERN
CSc1noc(N)c1C#N	37037697	168318142	/nfs/dbraw/zinc/31/81/42/168318142.db2.gz	OTTRMXLOWOKXOV-UHFFFAOYSA-N	0	0	155.182	0.850	10	30		ACEERN
C[C@@H](/C(N)=N/O)n1cccn1	43516391	168318254	/nfs/dbraw/zinc/31/82/54/168318254.db2.gz	IBSDATAIGDLDGU-YFKPBYRVSA-N	0	0	154.173	0.191	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC[C@@H]1CCCO1	44828023	168318258	/nfs/dbraw/zinc/31/82/58/168318258.db2.gz	NSOKRYPWPINACE-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#Cc1ccco1)N(O)C(N)=O	15688	168318358	/nfs/dbraw/zinc/31/83/58/168318358.db2.gz	XNZJITNOOLAVMB-ZETCQYMHSA-N	0	0	194.190	0.790	10	30		ACEERN
C[C@@H](/C(N)=N/O)N1CCSCC1	43515911	168318466	/nfs/dbraw/zinc/31/84/66/168318466.db2.gz	FFOCFICZYHNIBA-LURJTMIESA-N	0	0	189.284	0.170	10	30		ACEERN
C[C@@H](C#N)CN1CCS(=O)CC1	49691701	168318927	/nfs/dbraw/zinc/31/89/27/168318927.db2.gz	LXXDHUNOFKDKPH-QMMMGPOBSA-N	0	0	186.280	0.210	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1cnccn1	44823527	168318964	/nfs/dbraw/zinc/31/89/64/168318964.db2.gz	WSIFTFAHZONUNJ-LURJTMIESA-N	0	0	176.179	0.575	10	30		ACEERN
C[C@@H](C#N)CN1CCC(C(N)=O)CC1	36667806	168319068	/nfs/dbraw/zinc/31/90/68/168319068.db2.gz	WEBYEQIVVRFEIW-QMMMGPOBSA-N	0	0	195.266	0.343	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)CCCC1=O	35328173	168319105	/nfs/dbraw/zinc/31/91/05/168319105.db2.gz	BLZYZEMPUQLHCP-ZETCQYMHSA-N	0	0	180.207	0.685	10	30		ACEERN
C[C@@H](C#N)C(C)(C)O	39222369	168319145	/nfs/dbraw/zinc/31/91/45/168319145.db2.gz	YFNUXIVSKMYDEC-YFKPBYRVSA-N	0	0	113.160	0.917	10	30		ACEERN
C[C@@H](C#N)CN(C)C[C@@H]1CO1	42455067	168319170	/nfs/dbraw/zinc/31/91/70/168319170.db2.gz	HNTGEAXNXSGORS-JGVFFNPUSA-N	0	0	154.213	0.477	10	30		ACEERN
C[C@@H](C#N)CC(=O)NC1CC1	49804567	168319207	/nfs/dbraw/zinc/31/92/07/168319207.db2.gz	SKFIEPRZAQSGBM-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@H](C#N)CN(C)c1ncc(N)cn1	42455283	168319230	/nfs/dbraw/zinc/31/92/30/168319230.db2.gz	QZVPIZZIJIRLLU-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](C)[C@@H]1CCCO1	44822916	168319289	/nfs/dbraw/zinc/31/92/89/168319289.db2.gz	DPDSRLZBAWLJHS-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C(=O)NCc1cn[nH]c1	44826177	168319360	/nfs/dbraw/zinc/31/93/60/168319360.db2.gz	SCJNEGLUKVHGOU-LURJTMIESA-N	0	0	178.195	0.186	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC[C@H]1CCCO1	44828026	168319415	/nfs/dbraw/zinc/31/94/15/168319415.db2.gz	NSOKRYPWPINACE-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#N)CN(C)CC#N	42324417	168319465	/nfs/dbraw/zinc/31/94/65/168319465.db2.gz	ICHQOXQVSMKMIU-ZETCQYMHSA-N	0	0	137.186	0.601	10	30		ACEERN
C[C@@H](C#N)CC(=O)N(C)C	49804452	168319494	/nfs/dbraw/zinc/31/94/94/168319494.db2.gz	HGGXEQWDPZPGJF-ZCFIWIBFSA-N	0	0	140.186	0.624	10	30		ACEERN
C[C@@H](C#N)CN(C)CC=O	50144649	168319496	/nfs/dbraw/zinc/31/94/96/168319496.db2.gz	FCLHUPZAIDBAPG-ZETCQYMHSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1C[C@@H]1C	52290609	168319536	/nfs/dbraw/zinc/31/95/36/168319536.db2.gz	RNZREUXDUNHLRG-LYFYHCNISA-N	0	0	152.197	0.671	10	30		ACEERN
C[C@@H](C#N)CN1CCCS1(=O)=O	36809269	168319552	/nfs/dbraw/zinc/31/95/52/168319552.db2.gz	AWHAPACTOUSMQA-ZETCQYMHSA-N	0	0	188.252	0.182	10	30		ACEERN
C[C@@H](C#N)CN(C)CCO	31945906	168319687	/nfs/dbraw/zinc/31/96/87/168319687.db2.gz	GKDIUYNECQOAGQ-ZETCQYMHSA-N	0	0	142.202	0.070	10	30		ACEERN
C[C@@H](C#N)CCC(N)=O	78724952	168319717	/nfs/dbraw/zinc/31/97/17/168319717.db2.gz	FSZXGAPMAKXKFK-RXMQYKEDSA-N	0	0	126.159	0.412	10	30		ACEERN
C[C@@H](C#N)CN1CCC(CO)CC1	36677049	168319805	/nfs/dbraw/zinc/31/98/05/168319805.db2.gz	NVZAZBXBJAZPHQ-VIFPVBQESA-N	0	0	182.267	0.850	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1C[C@@H]1C	52290604	168319943	/nfs/dbraw/zinc/31/99/43/168319943.db2.gz	RNZREUXDUNHLRG-ACZMJKKPSA-N	0	0	152.197	0.671	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)CCC1=O	36668289	168319978	/nfs/dbraw/zinc/31/99/78/168319978.db2.gz	IGBCPIDVBNYSNE-LURJTMIESA-N	0	0	166.180	0.295	10	30		ACEERN
C[C@@H](C#N)CN1CCOC1=O	36986610	168320015	/nfs/dbraw/zinc/32/00/15/168320015.db2.gz	HHCSSEIPOGPYRI-LURJTMIESA-N	0	0	154.169	0.598	10	30		ACEERN
C[C@@H](C#N)CC1OCCO1	49804460	168320130	/nfs/dbraw/zinc/32/01/30/168320130.db2.gz	YNURRSMKYSYTGD-ZCFIWIBFSA-N	0	0	141.170	0.909	10	30		ACEERN
C[C@@H](C#N)CN1CCCC[C@@H]1C(N)=O	49932574	168320168	/nfs/dbraw/zinc/32/01/68/168320168.db2.gz	REIFJMIXFMZTLV-DTWKUNHWSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@@H](C#N)CC(=O)N1CCN(C)CC1	49811540	168320176	/nfs/dbraw/zinc/32/01/76/168320176.db2.gz	IBSRGOOLVCOXGT-SECBINFHSA-N	0	0	195.266	0.310	10	30		ACEERN
C[C@@H](C#N)CC(=O)N1CCOCC1	49805745	168320202	/nfs/dbraw/zinc/32/02/02/168320202.db2.gz	JGEXICIXEDPOFS-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@@H](C#N)CN1CCCC1=O	36677053	168320221	/nfs/dbraw/zinc/32/02/21/168320221.db2.gz	ACRXKKYNETYUMB-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1O	52010117	168320252	/nfs/dbraw/zinc/32/02/52/168320252.db2.gz	MWDQHQMUUPXWIU-YIZRAAEISA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@@H](C#N)CN(C)[C@@H]1CCCNC1=O	334193170	168320352	/nfs/dbraw/zinc/32/03/52/168320352.db2.gz	SCTXNTOBAJJDNL-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)CN(C)C1=O	36984911	168320415	/nfs/dbraw/zinc/32/04/15/168320415.db2.gz	FHTRBOXMSWBIFE-LURJTMIESA-N	0	0	181.195	0.040	10	30		ACEERN
C[C@@H](C#N)C[NH+]1CCC(C(=O)[O-])CC1	31945846	168320442	/nfs/dbraw/zinc/32/04/42/168320442.db2.gz	RNHRWTSQUJUYBL-QMMMGPOBSA-N	0	0	196.250	0.943	10	30		ACEERN
C[C@@H](C#N)C[N@H+](C)C[C@@H](C)C(=O)[O-]	42455987	168320455	/nfs/dbraw/zinc/32/04/55/168320455.db2.gz	BTSHOSQSTMYUJO-JGVFFNPUSA-N	0	0	184.239	0.799	10	30		ACEERN
C[C@@H](C#N)CN(C)C(N)=S	42459317	168320524	/nfs/dbraw/zinc/32/05/24/168320524.db2.gz	RKLGPRXMJMNHQH-YFKPBYRVSA-N	0	0	157.242	0.321	10	30		ACEERN
C[C@@H](C#N)CN(C)[C@H]1CCCNC1=O	334193175	168320547	/nfs/dbraw/zinc/32/05/47/168320547.db2.gz	SCTXNTOBAJJDNL-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H](C#N)C(=O)c1cnn(C)c1	82404657	168320580	/nfs/dbraw/zinc/32/05/80/168320580.db2.gz	ZGGBWGUTXCIHJH-LURJTMIESA-N	0	0	163.180	0.762	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1ncccn1	44812541	168320619	/nfs/dbraw/zinc/32/06/19/168320619.db2.gz	WYSPWQZSSRQWFG-LURJTMIESA-N	0	0	176.179	0.575	10	30		ACEERN
C[C@@H](C#N)CN1CCC(=O)CC1	41579915	168320636	/nfs/dbraw/zinc/32/06/36/168320636.db2.gz	FQOVWQWDTLHSNH-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H](C)[C@@H]1CCCO1	44822914	168320744	/nfs/dbraw/zinc/32/07/44/168320744.db2.gz	DPDSRLZBAWLJHS-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C=O	6036070	168320876	/nfs/dbraw/zinc/32/08/76/168320876.db2.gz	IATHTLTVQXMDPC-BYPYZUCNSA-N	0	0	83.090	0.345	10	30		ACEERN
C[C@@H](C#N)N(C)CCCCO	45144379	168321217	/nfs/dbraw/zinc/32/12/17/168321217.db2.gz	ZTMGJVPXOPCVIN-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
C[C@@H](C#N)N1CCOC[C@@H]1C	43521941	168321227	/nfs/dbraw/zinc/32/12/27/168321227.db2.gz	RBDMCQVZQCEQIV-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@@H]1CO	43522065	168321236	/nfs/dbraw/zinc/32/12/36/168321236.db2.gz	BVLATNBEXAMKHQ-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](C#N)N1CCC(=O)CC1	28492748	168321288	/nfs/dbraw/zinc/32/12/88/168321288.db2.gz	ZVJIXUFFKNTSPI-ZETCQYMHSA-N	0	0	152.197	0.563	10	30		ACEERN
C[C@@H](C#N)N(C)CCCC(=O)N(C)C	45144473	168321296	/nfs/dbraw/zinc/32/12/96/168321296.db2.gz	QZOGCMUYAZHZMO-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
C[C@@H](C#N)CNCc1nncn1C	50417740	168321330	/nfs/dbraw/zinc/32/13/30/168321330.db2.gz	FLWXSKXYRSOECC-ZETCQYMHSA-N	0	0	179.227	0.064	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H]1CCOC1=O	45143626	168321353	/nfs/dbraw/zinc/32/13/53/168321353.db2.gz	KQINLGFBTFBBDB-NKWVEPMBSA-N	0	0	168.196	0.146	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H]1CO	43522071	168321420	/nfs/dbraw/zinc/32/14/20/168321420.db2.gz	WYTFAKCOWZQGTQ-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H](C#N)Cn1ccc([N+](=O)[O-])n1	26545178	168321441	/nfs/dbraw/zinc/32/14/41/168321441.db2.gz	MZKVOYOMHDKYBB-LURJTMIESA-N	0	0	180.167	0.951	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1ccon1	45142990	168321444	/nfs/dbraw/zinc/32/14/44/168321444.db2.gz	UPPFDNRHYDYXJJ-LURJTMIESA-N	0	0	179.179	0.659	10	30		ACEERN
C[C@@H](C#N)N(C)CCC#N	44427390	168321476	/nfs/dbraw/zinc/32/14/76/168321476.db2.gz	BUZUVWDILFEJIO-ZETCQYMHSA-N	0	0	137.186	0.744	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1CC1	40350506	168321479	/nfs/dbraw/zinc/32/14/79/168321479.db2.gz	HPIONTKTUHCRFF-YFKPBYRVSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H]1CCN(C)C1=O	70583529	168321486	/nfs/dbraw/zinc/32/14/86/168321486.db2.gz	QZXCQLLUEMSRAY-JGVFFNPUSA-N	0	0	181.239	0.061	10	30		ACEERN
C[C@@H](C#N)N(C)CCCCCO	51021257	168321566	/nfs/dbraw/zinc/32/15/66/168321566.db2.gz	RUQWMUUMSBEEHK-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
C[C@@H](C#N)CNCc1cnccn1	54766806	168321573	/nfs/dbraw/zinc/32/15/73/168321573.db2.gz	OUYHAVUZJRNURD-QMMMGPOBSA-N	0	0	176.223	0.726	10	30		ACEERN
C[C@@H](C#N)Cn1ncccc1=O	39286355	168321630	/nfs/dbraw/zinc/32/16/30/168321630.db2.gz	SKLXQFIJEBCLGS-ZETCQYMHSA-N	0	0	163.180	0.403	10	30		ACEERN
C[C@@H](C#N)CNCc1cncnc1	54768261	168321641	/nfs/dbraw/zinc/32/16/41/168321641.db2.gz	YNXDPSUZKOGXDV-QMMMGPOBSA-N	0	0	176.223	0.726	10	30		ACEERN
C[C@@H](C#N)N1CCC(CO)CC1	43521887	168321652	/nfs/dbraw/zinc/32/16/52/168321652.db2.gz	YFPJCBOGBMJCTJ-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H](C#N)N1C(=O)CCCCC1=O	40222386	168321789	/nfs/dbraw/zinc/32/17/89/168321789.db2.gz	DXWFNEPYNABCGY-ZETCQYMHSA-N	0	0	180.207	0.828	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H](C)C(=O)NC1CC1	45143742	168321848	/nfs/dbraw/zinc/32/18/48/168321848.db2.gz	ZIFGUXJYFBEWGZ-YUMQZZPRSA-N	0	0	195.266	0.497	10	30		ACEERN
C[C@@H](C#N)Cn1cc([N+](=O)[O-])cn1	26545172	168321870	/nfs/dbraw/zinc/32/18/70/168321870.db2.gz	SMENHAMTBCBXEE-LURJTMIESA-N	0	0	180.167	0.951	10	30		ACEERN
C[C@@H](C#N)N(C)S(=O)(=O)C(F)F	45143535	168321894	/nfs/dbraw/zinc/32/18/94/168321894.db2.gz	NBABHTMLYOLYTK-BYPYZUCNSA-N	0	0	198.194	0.383	10	30		ACEERN
C[C@@H](C#N)CNCc1nccn1C	54181540	168321977	/nfs/dbraw/zinc/32/19/77/168321977.db2.gz	UADRGGVWTDLRJV-QMMMGPOBSA-N	0	0	178.239	0.669	10	30		ACEERN
C[C@@H](C#N)CN[C@H]1CCCNC1=O	50396071	168322025	/nfs/dbraw/zinc/32/20/25/168322025.db2.gz	YKSSFRPRQVBRRD-YUMQZZPRSA-N	0	0	181.239	0.014	10	30		ACEERN
C[C@@H](C#N)CN[C@@H]1CCCNC1=O	84526185	168322034	/nfs/dbraw/zinc/32/20/34/168322034.db2.gz	YKSSFRPRQVBRRD-JGVFFNPUSA-N	0	0	181.239	0.014	10	30		ACEERN
C[C@@H](C#N)N(C)C1CC1	43521895	168322045	/nfs/dbraw/zinc/32/20/45/168322045.db2.gz	ZCHCNZJTWFQECV-LURJTMIESA-N	0	0	124.187	0.993	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H]1CCN(C)C1=O	251047920	168322088	/nfs/dbraw/zinc/32/20/88/168322088.db2.gz	QZXCQLLUEMSRAY-YUMQZZPRSA-N	0	0	181.239	0.061	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H](C)C(=O)N(C)C	45143656	168322114	/nfs/dbraw/zinc/32/21/14/168322114.db2.gz	XHOUNCASPGAYFK-YUMQZZPRSA-N	0	0	183.255	0.307	10	30		ACEERN
C[C@@H](C#N)CSc1nnnn1C	36667935	168322115	/nfs/dbraw/zinc/32/21/15/168322115.db2.gz	SWNDCIARUPFUCY-YFKPBYRVSA-N	0	0	183.240	0.462	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@@H]1C(N)=O	48582820	168322121	/nfs/dbraw/zinc/32/21/21/168322121.db2.gz	WDCUQPWFALZDMZ-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](C#N)N1CCC(=NO)CC1	43516423	168322157	/nfs/dbraw/zinc/32/21/57/168322157.db2.gz	XYOAESOJOUXNBV-ZETCQYMHSA-N	0	0	167.212	0.824	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C(F)(F)F	45142922	168322177	/nfs/dbraw/zinc/32/21/77/168322177.db2.gz	ZZDCZVCCIPQYFG-BYPYZUCNSA-N	0	0	180.129	0.919	10	30		ACEERN
C[C@@H](C#N)N(C)CCCO	45144370	168322181	/nfs/dbraw/zinc/32/21/81/168322181.db2.gz	ZAMQAZMGIFJJEK-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H](C)C#N	39471116	168322188	/nfs/dbraw/zinc/32/21/88/168322188.db2.gz	BSOREGBYPZCFRU-KNVOCYPGSA-N	0	0	137.186	0.742	10	30		ACEERN
C[C@@H](C#N)N1CCC2(CC1)OCCO2	20178850	168322193	/nfs/dbraw/zinc/32/21/93/168322193.db2.gz	FROIXXLDNDVETA-VIFPVBQESA-N	0	0	196.250	0.737	10	30		ACEERN
C[C@@H](C#N)N(C)CC(=O)NC1CC1	44290462	168322201	/nfs/dbraw/zinc/32/22/01/168322201.db2.gz	SXGUUOZAVLVVNM-ZETCQYMHSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N1CCSCC1	43521877	168322249	/nfs/dbraw/zinc/32/22/49/168322249.db2.gz	XEENZOUKZUJPEQ-ZETCQYMHSA-N	0	0	156.254	0.947	10	30		ACEERN
C[C@@H](C#N)N1C(=O)CCC1=O	40214806	168322313	/nfs/dbraw/zinc/32/23/13/168322313.db2.gz	SNQOEESXEZFHHV-YFKPBYRVSA-N	0	0	152.153	0.047	10	30		ACEERN
C[C@@H](C#N)N1CCC(O)CC1	20178854	168322401	/nfs/dbraw/zinc/32/24/01/168322401.db2.gz	OIYJLOFHWWJWCL-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H](C#N)CSCC(N)=O	77008638	168322416	/nfs/dbraw/zinc/32/24/16/168322416.db2.gz	IVMAGUPTOIDLSN-YFKPBYRVSA-N	0	0	158.226	0.365	10	30		ACEERN
C[C@@H](C#N)N1CCC(CC(N)=O)CC1	43522278	168322444	/nfs/dbraw/zinc/32/24/44/168322444.db2.gz	MRRAONKBWXNGPY-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@@H](C#N)N(C)CC(C)(C)O	45144241	168322454	/nfs/dbraw/zinc/32/24/54/168322454.db2.gz	QTENFLSSJNSUCY-ZETCQYMHSA-N	0	0	156.229	0.601	10	30		ACEERN
C[C@@H](C#N)N(C)CC(=O)NC(C)(C)C	44290454	168322485	/nfs/dbraw/zinc/32/24/85/168322485.db2.gz	HZVAYZHIAYPUOZ-QMMMGPOBSA-N	0	0	197.282	0.745	10	30		ACEERN
C[C@@H](C#N)CNCc1ncc[nH]1	54181838	168322517	/nfs/dbraw/zinc/32/25/17/168322517.db2.gz	BAXQXNOSVHXIFW-ZETCQYMHSA-N	0	0	164.212	0.659	10	30		ACEERN
C[C@@H](C#N)CN[C@H](C)c1nncn1C	50418839	168322554	/nfs/dbraw/zinc/32/25/54/168322554.db2.gz	HRKTZTWOMSQNLG-JGVFFNPUSA-N	0	0	193.254	0.625	10	30		ACEERN
C[C@@H](C#N)N(C)CCn1cccn1	45144331	168322575	/nfs/dbraw/zinc/32/25/75/168322575.db2.gz	OKAGPIRGNMKPMY-VIFPVBQESA-N	0	0	178.239	0.727	10	30		ACEERN
C[C@@H](C#N)N(C)CCC(=O)N(C)C	45144271	168322598	/nfs/dbraw/zinc/32/25/98/168322598.db2.gz	RZHAKDBJAVUIRZ-QMMMGPOBSA-N	0	0	183.255	0.309	10	30		ACEERN
C[C@@H](C#N)N(C)CC#N	45060129	168322610	/nfs/dbraw/zinc/32/26/10/168322610.db2.gz	SXEYRICHVMAOOG-LURJTMIESA-N	0	0	123.159	0.354	10	30		ACEERN
C[C@@H](C#N)N1CCn2ccnc2C1	62251858	168322625	/nfs/dbraw/zinc/32/26/25/168322625.db2.gz	GZNPZOUPZQXWNE-QMMMGPOBSA-N	0	0	176.223	0.611	10	30		ACEERN
C[C@@H](C#N)N(CC#N)CC#N	39079894	168322634	/nfs/dbraw/zinc/32/26/34/168322634.db2.gz	FIIUFZGDWANGEJ-ZETCQYMHSA-N	0	0	148.169	0.248	10	30		ACEERN
C[C@@H](C#N)Cn1cccnc1=O	36986604	168322668	/nfs/dbraw/zinc/32/26/68/168322668.db2.gz	XDWJXAAMCFCFQP-ZETCQYMHSA-N	0	0	163.180	0.403	10	30		ACEERN
C[C@@H](C#N)N1CCCC1	19935094	168322669	/nfs/dbraw/zinc/32/26/69/168322669.db2.gz	DCDYFOMXDLNINX-ZETCQYMHSA-N	0	0	124.187	0.994	10	30		ACEERN
C[C@@H](C#N)CNCc1ccncn1	54789951	168322687	/nfs/dbraw/zinc/32/26/87/168322687.db2.gz	VVUPIEAUKMGWOG-QMMMGPOBSA-N	0	0	176.223	0.726	10	30		ACEERN
C[C@@H](C#N)N(CC(N)=O)C1CCCC1	43522283	168322713	/nfs/dbraw/zinc/32/27/13/168322713.db2.gz	XHZSKHDFQDFTIF-QMMMGPOBSA-N	0	0	195.266	0.628	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@@H](C)C#N	43515706	168322728	/nfs/dbraw/zinc/32/27/28/168322728.db2.gz	CQHWMUHEFGWHGU-YUMQZZPRSA-N	0	0	151.213	0.990	10	30		ACEERN
C[C@@H](C#N)Cn1cncn1	36677069	168322735	/nfs/dbraw/zinc/32/27/35/168322735.db2.gz	WOKFFKPVCOGPGA-LURJTMIESA-N	0	0	136.158	0.438	10	30		ACEERN
C[C@@H](C#N)NC(=O)NC(C)(C)C	40220928	168322756	/nfs/dbraw/zinc/32/27/56/168322756.db2.gz	FYGMFDLMGXZFDO-LURJTMIESA-N	0	0	169.228	0.996	10	30		ACEERN
C[C@@H](C#N)CN[C@H](C)C(=O)N(C)C	42570674	168322773	/nfs/dbraw/zinc/32/27/73/168322773.db2.gz	YSXMITAOYCISDB-JGVFFNPUSA-N	0	0	183.255	0.212	10	30		ACEERN
C[C@@H](C#N)N(C)CC(=O)N(C)C1CC1	45144343	168322785	/nfs/dbraw/zinc/32/27/85/168322785.db2.gz	HXQMGVZCZOGRBT-QMMMGPOBSA-N	0	0	195.266	0.451	10	30		ACEERN
C[C@@H](C#N)N(C)CC(=O)NCC1CC1	45144159	168322794	/nfs/dbraw/zinc/32/27/94/168322794.db2.gz	QXENICABFDULNH-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H](C(N)=O)C1	48582881	168322812	/nfs/dbraw/zinc/32/28/12/168322812.db2.gz	QHHRJKIHKGEUSY-YUMQZZPRSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1CCC1	40350435	168322866	/nfs/dbraw/zinc/32/28/66/168322866.db2.gz	ATOKYYPXOGVZBX-LURJTMIESA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@@H]1CCOC1	45144361	168322951	/nfs/dbraw/zinc/32/29/51/168322951.db2.gz	NDZVVZALEVLAET-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cnn(C)c1	48583231	168322968	/nfs/dbraw/zinc/32/29/68/168322968.db2.gz	CTOKREQTLKBPDG-QMMMGPOBSA-N	0	0	178.239	0.764	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccc(C#N)o1	335187840	168322987	/nfs/dbraw/zinc/32/29/87/168322987.db2.gz	YSTPNFGFIQMDCT-LURJTMIESA-N	0	0	189.174	0.793	10	30		ACEERN
C[C@@H](C#N)N1C(=O)CCCC1=O	40222394	168323004	/nfs/dbraw/zinc/32/30/04/168323004.db2.gz	YTIMJKUFVROQBL-LURJTMIESA-N	0	0	166.180	0.438	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H](C)C#N	39471115	168323016	/nfs/dbraw/zinc/32/30/16/168323016.db2.gz	BSOREGBYPZCFRU-BQBZGAKWSA-N	0	0	137.186	0.742	10	30		ACEERN
C[C@@H](C#N)NC[C@@H]1CCCOC1	43515137	168323152	/nfs/dbraw/zinc/32/31/52/168323152.db2.gz	XAPPNLVWYVVREH-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCCC[C@@H]1O	52015267	168323186	/nfs/dbraw/zinc/32/31/86/168323186.db2.gz	KGXUJAZLKBKXON-CIUDSAMLSA-N	0	0	168.240	0.792	10	30		ACEERN
C[C@@H](C#N)NCCn1cccn1	43515364	168323330	/nfs/dbraw/zinc/32/33/30/168323330.db2.gz	VXFCHKOZCMNAPS-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
C[C@@H](C#N)NC[C@@H]1CCOC1	43515191	168323359	/nfs/dbraw/zinc/32/33/59/168323359.db2.gz	DVJRZHBPFORFMW-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)Cn1ccnc1	43515462	168323407	/nfs/dbraw/zinc/32/34/07/168323407.db2.gz	WTOWOPNGOSRYJJ-DTWKUNHWSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](C#N)NC(C)(C)[C@H](C)O	17500566	168323459	/nfs/dbraw/zinc/32/34/59/168323459.db2.gz	BYNWHNDDZNLGFZ-BQBZGAKWSA-N	0	0	156.229	0.647	10	30		ACEERN
C[C@@H](C#N)NCCn1ccnc1	43515366	168323473	/nfs/dbraw/zinc/32/34/73/168323473.db2.gz	AQJILYRCTZLNFS-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
C[C@@H](C#N)NC[C@@H]1CCCO1	37940172	168323484	/nfs/dbraw/zinc/32/34/84/168323484.db2.gz	DLMVTNGQOJVNAW-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)c1nncn1C	50418502	168323527	/nfs/dbraw/zinc/32/35/27/168323527.db2.gz	UAFUCMKURXKDAJ-BQBZGAKWSA-N	0	0	179.227	0.378	10	30		ACEERN
C[C@@H](C#N)NC1CCC(C(N)=O)CC1	43515165	168323539	/nfs/dbraw/zinc/32/35/39/168323539.db2.gz	XDBWHVVYVBWZDM-UEJVZZJDSA-N	0	0	195.266	0.532	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccon1	44586055	168323542	/nfs/dbraw/zinc/32/35/42/168323542.db2.gz	HMAVUUUOMFPAJM-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
C[C@@H](C#N)SC[C@H]([NH3+])C(=O)[O-]	42273066	168323548	/nfs/dbraw/zinc/32/35/48/168323548.db2.gz	KZTMKCLGZAAGDR-WHFBIAKZSA-N	0	0	174.225	0.044	10	30		ACEERN
C[C@@H](C#N)SCC[C@@H]([NH3+])C(=O)[O-]	43516329	168323555	/nfs/dbraw/zinc/32/35/55/168323555.db2.gz	RCPIFMTVZRBMKG-NTSWFWBYSA-N	0	0	188.252	0.434	10	30		ACEERN
C[C@@H](C#N)NCCCN1CCOCC1	43514807	168323620	/nfs/dbraw/zinc/32/36/20/168323620.db2.gz	IECPBLMUDBRQDW-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)C#N	14516418	168323626	/nfs/dbraw/zinc/32/36/26/168323626.db2.gz	DABJAQQQVTVZMF-OLQVQODUSA-N	0	0	123.159	0.400	10	30	in-vitro	ACEERN
C[C@@H](C#N)NC[C@H]1CCCOC1	43515139	168323702	/nfs/dbraw/zinc/32/37/02/168323702.db2.gz	XAPPNLVWYVVREH-DTWKUNHWSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccccn1	40350470	168323761	/nfs/dbraw/zinc/32/37/61/168323761.db2.gz	CXTJGDVIAZEYDK-ZETCQYMHSA-N	0	0	175.191	0.723	10	30		ACEERN
C[C@@H](C#N)Sc1nc(N)cc(=O)[nH]1	48101549	168323859	/nfs/dbraw/zinc/32/38/59/168323859.db2.gz	VOEZHOYZEXFNFK-BYPYZUCNSA-N	0	0	196.235	0.356	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)CN1CCOCC1	43515478	168323877	/nfs/dbraw/zinc/32/38/77/168323877.db2.gz	APZALTCKGZCFOO-VHSXEESVSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@@H](C#N)NC(C)(C)[C@@H](C)O	17500564	168323954	/nfs/dbraw/zinc/32/39/54/168323954.db2.gz	BYNWHNDDZNLGFZ-NKWVEPMBSA-N	0	0	156.229	0.647	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccco1	40350490	168323983	/nfs/dbraw/zinc/32/39/83/168323983.db2.gz	HFRJEXZCOQLMNO-LURJTMIESA-N	0	0	164.164	0.921	10	30		ACEERN
C[C@@H](C#N)NC[C@H]1CCOC1	43515193	168324005	/nfs/dbraw/zinc/32/40/05/168324005.db2.gz	DVJRZHBPFORFMW-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)Cn1cccn1	43515360	168324013	/nfs/dbraw/zinc/32/40/13/168324013.db2.gz	HOUDLGFHFUYHML-IUCAKERBSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](C#N)NCCc1nccn1C	45134309	168324025	/nfs/dbraw/zinc/32/40/25/168324025.db2.gz	HIWMCXIDQNZCJE-QMMMGPOBSA-N	0	0	178.239	0.464	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)c1nncn1C	50418505	168324043	/nfs/dbraw/zinc/32/40/43/168324043.db2.gz	UAFUCMKURXKDAJ-NKWVEPMBSA-N	0	0	179.227	0.378	10	30		ACEERN
C[C@@H](C#N)NC[C@H]1CCCO1	37940174	168324122	/nfs/dbraw/zinc/32/41/22/168324122.db2.gz	DLMVTNGQOJVNAW-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](C#N)SCC[C@H]([NH3+])C(=O)[O-]	43516327	168324150	/nfs/dbraw/zinc/32/41/50/168324150.db2.gz	RCPIFMTVZRBMKG-WDSKDSINSA-N	0	0	188.252	0.434	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)CN1CCOCC1	43515477	168324151	/nfs/dbraw/zinc/32/41/51/168324151.db2.gz	APZALTCKGZCFOO-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@@H](C#N)NC(C)(C)CO	20177369	168324221	/nfs/dbraw/zinc/32/42/21/168324221.db2.gz	AQRGUWVGLAZQER-LURJTMIESA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@@H](C#N)OC(=O)n1ccnc1	21991414	168324259	/nfs/dbraw/zinc/32/42/59/168324259.db2.gz	XFCVJLNJRBLTTC-LURJTMIESA-N	0	0	165.152	0.780	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)Cn1ccnc1	43515461	168324269	/nfs/dbraw/zinc/32/42/69/168324269.db2.gz	WTOWOPNGOSRYJJ-IUCAKERBSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)Cn1cccn1	43515361	168324274	/nfs/dbraw/zinc/32/42/74/168324274.db2.gz	HOUDLGFHFUYHML-DTWKUNHWSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](C#N)NCC1CC1	37946912	168324310	/nfs/dbraw/zinc/32/43/10/168324310.db2.gz	QAGWNQSQUJEMEF-LURJTMIESA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@H](C#N)NC1CCOCC1	43514941	168324318	/nfs/dbraw/zinc/32/43/18/168324318.db2.gz	LXRSIBODTYWRNJ-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](C#N)Oc1cccnc1N	43513239	168324369	/nfs/dbraw/zinc/32/43/69/168324369.db2.gz	GDYJKUFKSRTMSR-LURJTMIESA-N	0	0	163.180	0.955	10	30		ACEERN
C[C@@H](C#N)SC[C@@H]([NH3+])C(=O)[O-]	43516316	168324510	/nfs/dbraw/zinc/32/45/10/168324510.db2.gz	KZTMKCLGZAAGDR-CRCLSJGQSA-N	0	0	174.225	0.044	10	30		ACEERN
C[C@@H](C#N)NCc1cnn(C)c1	43515315	168324553	/nfs/dbraw/zinc/32/45/53/168324553.db2.gz	WDLKJBUDPRZTNF-ZETCQYMHSA-N	0	0	164.212	0.422	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1cc(N)cn1C	43519112	168324597	/nfs/dbraw/zinc/32/45/97/168324597.db2.gz	DLUXUANDWLYMBV-LURJTMIESA-N	0	0	193.206	0.676	10	30		ACEERN
C[C@@H](C#N)NC1(CO)CCCC1	53069104	168324600	/nfs/dbraw/zinc/32/46/00/168324600.db2.gz	HSOUPSFDTBKUHD-QMMMGPOBSA-N	0	0	168.240	0.793	10	30		ACEERN
C[C@@H](C#N)n1ccc([N+](=O)[O-])n1	43639558	168324736	/nfs/dbraw/zinc/32/47/36/168324736.db2.gz	SZUDQJRKMADMAS-YFKPBYRVSA-N	0	0	166.140	0.876	10	30		ACEERN
C[C@@H](C(=O)N[C@@H]1CC1(C)C)/C(N)=N/O	45140445	168324745	/nfs/dbraw/zinc/32/47/45/168324745.db2.gz	YKSKVXHDXGMLRP-PHDIDXHHSA-N	0	0	199.254	0.284	10	30		ACEERN
C[C@@H](C(=O)NC(C)(C)C)/C(N)=N/O	44861629	168325066	/nfs/dbraw/zinc/32/50/66/168325066.db2.gz	UQMWCNSHWZTRTF-RXMQYKEDSA-N	0	0	187.243	0.284	10	30		ACEERN
C[C@@H](C(=O)NC1CCC1)/C(N)=N/O	52213584	168325188	/nfs/dbraw/zinc/32/51/88/168325188.db2.gz	VYXJACIKHIKXTC-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
C[C@@H](C(=O)N(C)C)N(C)[C@H](C)C#N	45143658	168325643	/nfs/dbraw/zinc/32/56/43/168325643.db2.gz	XHOUNCASPGAYFK-SFYZADRCSA-N	0	0	183.255	0.307	10	30		ACEERN
C[C@@H](C(=O)N1CCCC1)N(C)CC#N	45049995	168325695	/nfs/dbraw/zinc/32/56/95/168325695.db2.gz	JACNFWUPOBNIJN-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@@H](C#N)n1cc([N+](=O)[O-])cn1	43598211	168325797	/nfs/dbraw/zinc/32/57/97/168325797.db2.gz	WXRZYVIGRGLCQR-YFKPBYRVSA-N	0	0	166.140	0.876	10	30		ACEERN
C[C@@H](C#N)n1cccn1	43522441	168325828	/nfs/dbraw/zinc/32/58/28/168325828.db2.gz	UQLXDDGXUYYNKP-LURJTMIESA-N	0	0	121.143	0.968	10	30		ACEERN
C[C@@H](C(=O)NC1CCCC1)/C(N)=N/O	44861874	168326044	/nfs/dbraw/zinc/32/60/44/168326044.db2.gz	UPEMTECVERLDLA-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
C[C@@H](C(=O)NC1CC1)N(C)[C@H](C)C#N	45143744	168326059	/nfs/dbraw/zinc/32/60/59/168326059.db2.gz	ZIFGUXJYFBEWGZ-SFYZADRCSA-N	0	0	195.266	0.497	10	30		ACEERN
C[C@@H](C#N)n1ccnc1	43522446	168326203	/nfs/dbraw/zinc/32/62/03/168326203.db2.gz	QIOHZPARJQADHX-LURJTMIESA-N	0	0	121.143	0.968	10	30		ACEERN
C[C@@H](C(=O)N1CCCCC1)/C(N)=N/O	44864756	168326502	/nfs/dbraw/zinc/32/65/02/168326502.db2.gz	GQAHZXFIHAUZHC-SSDOTTSWSA-N	0	0	199.254	0.381	10	30		ACEERN
C[C@@H](C#N)n1cncn1	34119089	168326545	/nfs/dbraw/zinc/32/65/45/168326545.db2.gz	NCEXELLTUMJYSI-YFKPBYRVSA-N	0	0	122.131	0.363	10	30		ACEERN
C[C@@H](C(=O)OC(C)(C)C)[C@H](N)C#N	71609592	168328800	/nfs/dbraw/zinc/32/88/00/168328800.db2.gz	WTDQOCXXUUNNQK-RNFRBKRXSA-N	0	0	184.239	0.815	10	30		ACEERN
C[C@@H](C/C(N)=N/O)n1ccnc1	48258106	168328814	/nfs/dbraw/zinc/32/88/14/168328814.db2.gz	QGEBXFYRACGNKE-LURJTMIESA-N	0	0	168.200	0.581	10	30		ACEERN
C[C@@H](C(N)=O)N(CCC#N)C1CC1	42359570	168329120	/nfs/dbraw/zinc/32/91/20/168329120.db2.gz	VBXLXDNXEYPIMM-ZETCQYMHSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](C(=O)OC(C)(C)C)[C@@H](N)C#N	71609597	168329123	/nfs/dbraw/zinc/32/91/23/168329123.db2.gz	WTDQOCXXUUNNQK-RQJHMYQMSA-N	0	0	184.239	0.815	10	30		ACEERN
C[C@@H](C(N)=O)N(C)[C@H](C)CC#N	63088978	168329609	/nfs/dbraw/zinc/32/96/09/168329609.db2.gz	IYKXLPQZNKLGAE-RQJHMYQMSA-N	0	0	169.228	0.094	10	30		ACEERN
C[C@@H](C=O)CCC=O	1603652	168330741	/nfs/dbraw/zinc/33/07/41/168330741.db2.gz	IQKPRZPVTQHVOY-ZCFIWIBFSA-N	0	0	114.144	0.801	10	30		ACEERN
C[C@@H](C=O)[C@@H](C)C=O	34195064	168330874	/nfs/dbraw/zinc/33/08/74/168330874.db2.gz	BNCSCBPQSPQFAW-WDSKDSINSA-N	0	0	114.144	0.656	10	30		ACEERN
C[C@@H](CC#N)C(N)=O	37227489	168331158	/nfs/dbraw/zinc/33/11/58/168331158.db2.gz	QFAODSNDORDXRU-BYPYZUCNSA-N	0	0	112.132	0.021	10	30		ACEERN
C[C@@H](CC#N)C1OCCO1	49804457	168331331	/nfs/dbraw/zinc/33/13/31/168331331.db2.gz	IHGCUYCWUKCKOK-LURJTMIESA-N	0	0	141.170	0.909	10	30		ACEERN
C[C@@H](CC#N)N(C)CCO	37899316	168331342	/nfs/dbraw/zinc/33/13/42/168331342.db2.gz	FNMMZWZMIOUBAY-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)C	49804447	168331448	/nfs/dbraw/zinc/33/14/48/168331448.db2.gz	BBLIBYGLDMZXCX-LURJTMIESA-N	0	0	140.186	0.624	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@H]1CCCO1	49811622	168331480	/nfs/dbraw/zinc/33/14/80/168331480.db2.gz	XHYGIDZDKVQIAP-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C=O)CCOC=O	75523617	168331558	/nfs/dbraw/zinc/33/15/58/168331558.db2.gz	AXXFPLFZORGWKG-ZCFIWIBFSA-N	0	0	130.143	0.385	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1CC1	49804562	168331587	/nfs/dbraw/zinc/33/15/87/168331587.db2.gz	GDUFBSZWOXNVJR-LURJTMIESA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@H](C=O)c1ncccn1	39052364	168331932	/nfs/dbraw/zinc/33/19/32/168331932.db2.gz	CJPOPRVIBYLJHY-LURJTMIESA-N	0	0	136.154	0.779	10	30		ACEERN
C[C@@H](C=O)CC=O	34596133	168332033	/nfs/dbraw/zinc/33/20/33/168332033.db2.gz	BQPPGEDHWKAEDR-RXMQYKEDSA-N	0	0	100.117	0.410	10	30		ACEERN
C[C@@H](CC#N)N(C)C	13347112	168332182	/nfs/dbraw/zinc/33/21/82/168332182.db2.gz	KYFVQZPZAYPBHY-LURJTMIESA-N	0	0	112.176	0.850	10	30		ACEERN
C[C@@H](C=O)C1OCCO1	60249276	168332187	/nfs/dbraw/zinc/33/21/87/168332187.db2.gz	LWEGDORAJNSHHS-YFKPBYRVSA-N	0	0	130.143	0.194	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@@H](C)C(N)=O	63088973	168332319	/nfs/dbraw/zinc/33/23/19/168332319.db2.gz	IYKXLPQZNKLGAE-BQBZGAKWSA-N	0	0	169.228	0.094	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@@H]1CCCO1	49811620	168332459	/nfs/dbraw/zinc/33/24/59/168332459.db2.gz	XHYGIDZDKVQIAP-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCN(C)CC1	49811537	168332520	/nfs/dbraw/zinc/33/25/20/168332520.db2.gz	KETHNEZFUXGJTC-VIFPVBQESA-N	0	0	195.266	0.310	10	30		ACEERN
CN(CCO)c1cnccc1C#N	135594052	343966017	/nfs/dbraw/zinc/96/60/17/343966017.db2.gz	HKSAMGXJSLOHME-UHFFFAOYSA-N	0	0	177.207	0.382	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCOCC1	49805742	168332657	/nfs/dbraw/zinc/33/26/57/168332657.db2.gz	NIBMXCAKDVOFEO-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@@H](CC#N)N1C(=O)CCCC1=O	48247009	168332878	/nfs/dbraw/zinc/33/28/78/168332878.db2.gz	CGJRCJLEMLQOFE-ZETCQYMHSA-N	0	0	180.207	0.828	10	30		ACEERN
C[C@@H](CC#N)N1CCN(C=O)CC1	49805710	168332899	/nfs/dbraw/zinc/33/28/99/168332899.db2.gz	WNMSNABDAQOONW-VIFPVBQESA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@@H](CC#N)Sc1nnnn1C	48247600	168332960	/nfs/dbraw/zinc/33/29/60/168332960.db2.gz	CZNKMCPZRVVDKS-YFKPBYRVSA-N	0	0	183.240	0.604	10	30		ACEERN
C[C@@H](CC(=O)[O-])[N@H+](C)CCC#N	35752037	168332967	/nfs/dbraw/zinc/33/29/67/168332967.db2.gz	DJMRRQJJDBTGIL-ZETCQYMHSA-N	0	0	170.212	0.695	10	30		ACEERN
C[C@@H](CC#N)N1CCS(=O)CC1	49691764	168332978	/nfs/dbraw/zinc/33/29/78/168332978.db2.gz	FLPSAGGGUFXAED-QMMMGPOBSA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@@H](CC#N)N1C(=O)C[C@@H](C)C1=O	48570602	168333328	/nfs/dbraw/zinc/33/33/28/168333328.db2.gz	HGQRPYATCWVAAJ-RQJHMYQMSA-N	0	0	180.207	0.684	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H]1CSCN1	50392224	168333513	/nfs/dbraw/zinc/33/35/13/168333513.db2.gz	IJSXIJIDBNSHRU-BQBZGAKWSA-N	0	0	199.279	0.067	10	30		ACEERN
C[C@@H](CC#N)N1CCCS1(=O)=O	48247015	168333598	/nfs/dbraw/zinc/33/35/98/168333598.db2.gz	NHBZAMCRWFWQJN-ZETCQYMHSA-N	0	0	188.252	0.324	10	30		ACEERN
C[C@@H](CC#N)N[C@@H]1CCCNC1=O	50396146	168333690	/nfs/dbraw/zinc/33/36/90/168333690.db2.gz	BVOFHWFMDPDZCM-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CC#N)N(CCO)C1CC1	42479334	168333698	/nfs/dbraw/zinc/33/36/98/168333698.db2.gz	FYYCMCHGPFRVGV-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](CC#N)n1cncn1	48246950	168333844	/nfs/dbraw/zinc/33/38/44/168333844.db2.gz	BWEAMQWWDIYMQA-LURJTMIESA-N	0	0	136.158	0.753	10	30		ACEERN
C[C@@H](CC#N)N1CCC(CO)CC1	48246652	168333874	/nfs/dbraw/zinc/33/38/74/168333874.db2.gz	PJVNIDOTHVYMJS-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](CC#N)N1C(=O)CCC1=O	48246962	168333890	/nfs/dbraw/zinc/33/38/90/168333890.db2.gz	HSNZWBKZXWPLJZ-LURJTMIESA-N	0	0	166.180	0.438	10	30		ACEERN
C[C@@H](CC#N)NC(C)(C)C(N)=O	40675052	168333986	/nfs/dbraw/zinc/33/39/86/168333986.db2.gz	OBHOBTVYKMEZAB-LURJTMIESA-N	0	0	169.228	0.142	10	30		ACEERN
C[C@@H](CC#N)N[C@H]1CCCNC1=O	50396148	168334052	/nfs/dbraw/zinc/33/40/52/168334052.db2.gz	BVOFHWFMDPDZCM-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](CC#N)N1CCC[C@@H]1C(N)=O	48246638	168334131	/nfs/dbraw/zinc/33/41/31/168334131.db2.gz	OJLCRVUAELXUEF-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](CC(=O)[O-])[N@@H+](C)C[C@@H](C)C#N	42455980	168334196	/nfs/dbraw/zinc/33/41/96/168334196.db2.gz	XPEZZHOIZJSHSP-YUMQZZPRSA-N	0	0	184.239	0.941	10	30		ACEERN
C[C@@H](CC#N)N1CCCC[C@@H]1C(N)=O	42404958	168334331	/nfs/dbraw/zinc/33/43/31/168334331.db2.gz	WZWYWHTVAZEOAQ-DTWKUNHWSA-N	0	0	195.266	0.628	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@H]1CSCN1	50392228	168334488	/nfs/dbraw/zinc/33/44/88/168334488.db2.gz	IJSXIJIDBNSHRU-NKWVEPMBSA-N	0	0	199.279	0.067	10	30		ACEERN
C[C@@H](CC=O)C[N+](=O)[O-]	21994277	168336736	/nfs/dbraw/zinc/33/67/36/168336736.db2.gz	BYOSZULJWYKCQL-YFKPBYRVSA-N	0	0	131.131	0.488	10	30		ACEERN
C[C@@H](CCC#N)[N+](=O)[O-]	8689858	168337187	/nfs/dbraw/zinc/33/71/87/168337187.db2.gz	IEOUVTSPDJXVSJ-YFKPBYRVSA-N	0	0	128.131	0.955	10	30		ACEERN
C[C@@H](CCC#N)C(N)=O	39408726	168337589	/nfs/dbraw/zinc/33/75/89/168337589.db2.gz	SIBXZDOTLROADS-YFKPBYRVSA-N	0	0	126.159	0.412	10	30		ACEERN
CNc1nc(C)c(C#N)c(N)n1	135630305	343966589	/nfs/dbraw/zinc/96/65/89/343966589.db2.gz	AYSYPSMOFFDQGG-UHFFFAOYSA-N	0	0	163.184	0.281	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@@H](C)CO	135640219	343966596	/nfs/dbraw/zinc/96/65/96/343966596.db2.gz	XHWFEANINCTWNL-FXQIFTODSA-N	0	0	144.214	0.798	10	30		ACEERN
C[C@@H](CN(CCC#N)C1CC1)C(N)=O	42549143	168340677	/nfs/dbraw/zinc/34/06/77/168340677.db2.gz	VVKVZMWUNQAAOS-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
C=CCOC(=O)NCCS	135695970	343966607	/nfs/dbraw/zinc/96/66/07/343966607.db2.gz	RKSVIUBDQWRRHX-UHFFFAOYSA-N	0	0	161.226	0.828	10	30		ACEERN
C[C@@H](CN1CCOCC1)N[C@H](C)C#N	43515479	168347406	/nfs/dbraw/zinc/34/74/06/168347406.db2.gz	APZALTCKGZCFOO-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@@H](CO)CC=O	75517358	168347716	/nfs/dbraw/zinc/34/77/16/168347716.db2.gz	RWXBAXNFTXQJAY-RXMQYKEDSA-N	0	0	102.133	0.204	10	30		ACEERN
C[C@@H](CO)CC#N	14489044	168348606	/nfs/dbraw/zinc/34/86/06/168348606.db2.gz	ASRMXDBLGXVLGD-RXMQYKEDSA-N	0	0	99.133	0.528	10	30		ACEERN
C[C@@H](CO)NCc1cccnc1C#N	61657423	168350182	/nfs/dbraw/zinc/35/01/82/168350182.db2.gz	IOQBWWGLPHVQSL-QMMMGPOBSA-N	0	0	191.234	0.424	10	30		ACEERN
C[C@@H](CO)NC(=O)c1ccc(C#N)o1	307174574	168350907	/nfs/dbraw/zinc/35/09/07/168350907.db2.gz	QOOVOJOVHQFAIL-LURJTMIESA-N	0	0	194.190	0.262	10	30		ACEERN
C[C@@H](C[C@@H]([NH3+])CS)C(=O)[O-]	26751144	168351895	/nfs/dbraw/zinc/35/18/95/168351895.db2.gz	IKZNLXWHQKRPMU-CRCLSJGQSA-N	0	0	163.242	0.354	10	30		ACEERN
C[C@@H](CO)Nc1ccc(C#N)cc1N	35674761	168352117	/nfs/dbraw/zinc/35/21/17/168352117.db2.gz	UGNMUHHGOITGHZ-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
C[C@@H](C[C@H]([NH3+])CS)C(=O)[O-]	26751153	168352320	/nfs/dbraw/zinc/35/23/20/168352320.db2.gz	IKZNLXWHQKRPMU-WHFBIAKZSA-N	0	0	163.242	0.354	10	30		ACEERN
C[C@@H](CO)Nc1ncc(N)cc1C#N	37759086	168352486	/nfs/dbraw/zinc/35/24/86/168352486.db2.gz	UUDHOLODTJYJHC-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@@H](CS)C(=O)N1CCOCC1	103224756	168352697	/nfs/dbraw/zinc/35/26/97/168352697.db2.gz	CPLXGGOCJQTMTR-ZETCQYMHSA-N	0	0	189.280	0.411	10	30		ACEERN
C[C@@H](CS)[NH+]1CCN(C)CC1	199599852	168352861	/nfs/dbraw/zinc/35/28/61/168352861.db2.gz	GVYONJFNWMMHGT-QMMMGPOBSA-N	0	0	174.313	0.552	10	30		ACEERN
C[C@@H](CO)[C@@H](C)S	14589089	168353318	/nfs/dbraw/zinc/35/33/18/168353318.db2.gz	RFMHFOPFUZZBAD-CRCLSJGQSA-N	0	0	120.217	0.933	10	30		ACEERN
C[C@@H](CO)Nc1ccc(N)cc1C#N	41020837	168353401	/nfs/dbraw/zinc/35/34/01/168353401.db2.gz	LFCNGDAOMGLJRC-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
C[C@@H](CS)C(N)=O	39392412	168353485	/nfs/dbraw/zinc/35/34/85/168353485.db2.gz	AHOVYFXGVWHOFW-VKHMYHEASA-N	0	0	119.189	0.038	10	30		ACEERN
C[C@@H](Cn1cccn1)N[C@H](C)C#N	43515362	168355538	/nfs/dbraw/zinc/35/55/38/168355538.db2.gz	HOUDLGFHFUYHML-BDAKNGLRSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](F)C=O	98090323	168355739	/nfs/dbraw/zinc/35/57/39/168355739.db2.gz	HFURQLWNYUCPHT-GSVOUGTGSA-N	0	0	76.070	0.543	10	30		ACEERN
C[C@@H](Cn1ccnc1)N[C@H](C)C#N	43515463	168355912	/nfs/dbraw/zinc/35/59/12/168355912.db2.gz	WTOWOPNGOSRYJJ-BDAKNGLRSA-N	0	0	178.239	0.773	10	30		ACEERN
C[C@@H](Cn1ccnc1)NCC#N	49235571	168356121	/nfs/dbraw/zinc/35/61/21/168356121.db2.gz	IXMUZTYNBTTYOF-QMMMGPOBSA-N	0	0	164.212	0.385	10	30		ACEERN
C[C@@H](Cn1cccn1)/C(N)=N/O	36678497	168356134	/nfs/dbraw/zinc/35/61/34/168356134.db2.gz	IHWCYJZOVOFWGL-LURJTMIESA-N	0	0	168.200	0.266	10	30		ACEERN
C[C@@H](Cn1ccnc1)/C(N)=N/O	36678529	168356235	/nfs/dbraw/zinc/35/62/35/168356235.db2.gz	JHEFULBGRGIKPQ-LURJTMIESA-N	0	0	168.200	0.266	10	30		ACEERN
C[C@@H](NC(=O)C(C)(C)C)/C(N)=N\O	41043242	168375900	/nfs/dbraw/zinc/37/59/00/168375900.db2.gz	ICDYTIVGSKROMB-RXMQYKEDSA-N	0	0	187.243	0.284	10	30		ACEERN
C[C@@H](NC(=O)CC#N)[C@H]1CCCO1	35735015	168376351	/nfs/dbraw/zinc/37/63/51/168376351.db2.gz	WOLZDDMJVYRCCP-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](NC(=O)C1CCCC1)/C(N)=N\O	40369796	168376629	/nfs/dbraw/zinc/37/66/29/168376629.db2.gz	HCUNJIANJIAAHQ-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
C[C@@H](NC(=O)CC#N)C1CC1	35733861	168376960	/nfs/dbraw/zinc/37/69/60/168376960.db2.gz	LRXXQNUDLROMFJ-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@H](NC(=O)c1ccco1)/C(N)=N\O	40370040	168376978	/nfs/dbraw/zinc/37/69/78/168376978.db2.gz	BIICUEWMEDXCDL-RXMQYKEDSA-N	0	0	197.194	0.144	10	30		ACEERN
C[C@@H](NC(=O)CC#N)[C@@H]1CCCO1	35735013	168377628	/nfs/dbraw/zinc/37/76/28/168377628.db2.gz	WOLZDDMJVYRCCP-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](NC(=O)C1CCC1)/C(N)=N\O	40369794	168377650	/nfs/dbraw/zinc/37/76/50/168377650.db2.gz	IHRUYTOZPDHPGB-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
C[C@@H](NC(=O)c1ccoc1)/C(N)=N\O	40370020	168377766	/nfs/dbraw/zinc/37/77/66/168377766.db2.gz	GAUURCDCPIIAHY-RXMQYKEDSA-N	0	0	197.194	0.144	10	30		ACEERN
C[C@@H](NCC#N)[C@@H]1CCCO1	35735880	168378251	/nfs/dbraw/zinc/37/82/51/168378251.db2.gz	XHAUPCDMVIZGPB-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](NCC#N)C1CC1	35733625	168378961	/nfs/dbraw/zinc/37/89/61/168378961.db2.gz	UQGJGCMFKBXRSN-ZCFIWIBFSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@H](NCC#N)C1CCOCC1	223837160	168379843	/nfs/dbraw/zinc/37/98/43/168379843.db2.gz	GUFFFAZOXIMLDN-MRVPVSSYSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@@H](NCC#N)[C@H]1CCCO1	35735882	168380028	/nfs/dbraw/zinc/38/00/28/168380028.db2.gz	XHAUPCDMVIZGPB-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](NCCC#N)c1cnn(C)c1	44495543	168381052	/nfs/dbraw/zinc/38/10/52/168381052.db2.gz	DDLQBAGMGSKCRS-MRVPVSSYSA-N	0	0	178.239	0.984	10	30		ACEERN
C[C@@H](NCCC#N)c1nncn1C	50419292	168381180	/nfs/dbraw/zinc/38/11/80/168381180.db2.gz	YNMHDERWIAYSBI-SSDOTTSWSA-N	0	0	179.227	0.379	10	30		ACEERN
C[C@@H](NCCC#N)c1cc[nH]n1	37906972	168381732	/nfs/dbraw/zinc/38/17/32/168381732.db2.gz	IGOWRFVSCJILIT-SSDOTTSWSA-N	0	0	164.212	0.974	10	30		ACEERN
C[C@@H](Nc1ccc(C#N)cc1)C(N)=O	20308113	168385178	/nfs/dbraw/zinc/38/51/78/168385178.db2.gz	JANHVSDMWWCJMT-SSDOTTSWSA-N	0	0	189.218	0.844	10	30		ACEERN
C[C@@H](Nc1ccccc1C#N)C(N)=O	20308318	168385349	/nfs/dbraw/zinc/38/53/49/168385349.db2.gz	BQWGHNRBNLHUGX-SSDOTTSWSA-N	0	0	189.218	0.844	10	30		ACEERN
C[C@@H](Nc1ccnc(C#N)c1)C(N)=O	61811696	168385452	/nfs/dbraw/zinc/38/54/52/168385452.db2.gz	FQRJSYKYVBKTQQ-ZCFIWIBFSA-N	0	0	190.206	0.239	10	30		ACEERN
C[C@@H](Nc1cc(C#N)ccn1)C(N)=O	35795744	168385972	/nfs/dbraw/zinc/38/59/72/168385972.db2.gz	KRLNFVLTZFNYIY-ZCFIWIBFSA-N	0	0	190.206	0.239	10	30		ACEERN
C[C@@H](Nc1cccc(C#N)c1)C(N)=O	20309137	168386207	/nfs/dbraw/zinc/38/62/07/168386207.db2.gz	RIONLVQIPAUEGB-SSDOTTSWSA-N	0	0	189.218	0.844	10	30		ACEERN
C[C@@H](O)C#CC#CC(C)(C)O	39252351	168386949	/nfs/dbraw/zinc/38/69/49/168386949.db2.gz	QBEPGEFCSVHQAP-MRVPVSSYSA-N	0	0	152.193	0.145	10	30		ACEERN
C[C@@H](O)C#CBr	37632184	168386965	/nfs/dbraw/zinc/38/69/65/168386965.db2.gz	FQNYXYOCVNKAQT-SCSAIBSYSA-N	0	0	148.987	0.723	10	30		ACEERN
C[C@@H](O)C#Cc1cccnc1	22203557	168386999	/nfs/dbraw/zinc/38/69/99/168386999.db2.gz	QJZZXSSSVBGSGS-MRVPVSSYSA-N	0	0	147.177	0.814	10	30		ACEERN
C[C@@H](O)C(=O)Nc1ccccc1C#N	36949555	168387287	/nfs/dbraw/zinc/38/72/87/168387287.db2.gz	SCVWAHIVLTUAAZ-SSDOTTSWSA-N	0	0	190.202	0.878	10	30		ACEERN
C[C@@H](O)C#CCO[C@H]1CCCCO1	34226841	168387533	/nfs/dbraw/zinc/38/75/33/168387533.db2.gz	MQDWIKCPFSTYNG-ZJUUUORDSA-N	0	0	184.235	0.914	10	30		ACEERN
C[C@@H](O)C#Cc1ccnc(F)c1	39088216	168387649	/nfs/dbraw/zinc/38/76/49/168387649.db2.gz	PWSUILMXSLUVJY-SSDOTTSWSA-N	0	0	165.167	0.953	10	30		ACEERN
C[C@@H](O)/C=C/C#C/C=C/[C@@H](C)O	62718219	168387660	/nfs/dbraw/zinc/38/76/60/168387660.db2.gz	YOTIPTQKWFTPAR-PKVXPVJZSA-N	0	0	166.220	0.864	10	30		ACEERN
C[C@@H](O)C#CCO[C@@H]1CCCCO1	34226839	168387825	/nfs/dbraw/zinc/38/78/25/168387825.db2.gz	MQDWIKCPFSTYNG-NXEZZACHSA-N	0	0	184.235	0.914	10	30		ACEERN
C[C@@H](O)C(=O)Nc1ccc(C#N)cc1	36949557	168387906	/nfs/dbraw/zinc/38/79/06/168387906.db2.gz	SNQWVIXYLBHYHA-SSDOTTSWSA-N	0	0	190.202	0.878	10	30		ACEERN
C[C@@H](O)C(=O)NC1(C#N)CCCC1	306226986	168388104	/nfs/dbraw/zinc/38/81/04/168388104.db2.gz	GLDYAMPJLLXSHT-SSDOTTSWSA-N	0	0	182.223	0.320	10	30		ACEERN
C[C@@H](O)C(C)(C)C=O	39647752	168388286	/nfs/dbraw/zinc/38/82/86/168388286.db2.gz	YHAVDEXZIDBAAE-RXMQYKEDSA-N	0	0	116.160	0.592	10	30		ACEERN
C[C@@H](O)CCC=O	6036296	168388817	/nfs/dbraw/zinc/38/88/17/168388817.db2.gz	HFZMJAMTNAAZQE-RXMQYKEDSA-N	0	0	102.133	0.346	10	30		ACEERN
C[C@@H](O)CCCC=O	33820554	168388872	/nfs/dbraw/zinc/38/88/72/168388872.db2.gz	YRMUTQRWVGDUBW-ZCFIWIBFSA-N	0	0	116.160	0.736	10	30		ACEERN
C[C@@H](O)C1=CC(=O)C(=O)C=C1	39069871	168388877	/nfs/dbraw/zinc/38/88/77/168388877.db2.gz	IZHUONHVHRXAIP-RXMQYKEDSA-N	0	0	152.149	0.002	10	30		ACEERN
C[C@@H](O)C1=CC(=O)C=C[C@@]1(C)O	39072382	168389434	/nfs/dbraw/zinc/38/94/34/168389434.db2.gz	RKZSDVTXUANPNB-HZGVNTEJSA-N	0	0	168.192	0.184	10	30		ACEERN
C[C@@H](O)C1(C#N)CC1	66351397	168390191	/nfs/dbraw/zinc/39/01/91/168390191.db2.gz	RACBPSIVJPBIOF-RXMQYKEDSA-N	0	0	111.144	0.671	10	30		ACEERN
C[C@@H](O)CCc1cnc(N)c(C#N)n1	75580784	168390484	/nfs/dbraw/zinc/39/04/84/168390484.db2.gz	VQHOUECIQTUELS-ZCFIWIBFSA-N	0	0	192.222	0.244	10	30		ACEERN
C[C@@H](O)CN(O)C(=O)c1ccccc1	269031	168391049	/nfs/dbraw/zinc/39/10/49/168391049.db2.gz	CSTGJFOBXXCSJB-MRVPVSSYSA-N	0	0	195.218	0.899	10	30		ACEERN
C[C@@H](O)CCn1cc(C#N)cn1	108285487	168392134	/nfs/dbraw/zinc/39/21/34/168392134.db2.gz	IXKVPYHVNCIUPH-SSDOTTSWSA-N	0	0	165.196	0.526	10	30		ACEERN
C[C@@H](O)CNC(=O)c1ccc(C#N)o1	306305816	168392951	/nfs/dbraw/zinc/39/29/51/168392951.db2.gz	KPFYDDQGIGWJAV-ZCFIWIBFSA-N	0	0	194.190	0.262	10	30		ACEERN
C[C@@H](O)CNc1ccc(C#N)cc1N	35674759	168396089	/nfs/dbraw/zinc/39/60/89/168396089.db2.gz	LLZYWSVEYLCFSM-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
C[C@@H](O)CNc1ncc(N)cc1C#N	37759085	168396263	/nfs/dbraw/zinc/39/62/63/168396263.db2.gz	QVSAVTLMIFJXER-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@@H](O)CNc1ccc(N)cc1C#N	41020834	168396455	/nfs/dbraw/zinc/39/64/55/168396455.db2.gz	VHYLBRYTQDUQFM-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
C[C@@H](O)[C@@H](O)c1ccc(C#N)nc1	23802	168396825	/nfs/dbraw/zinc/39/68/25/168396825.db2.gz	ZMGBIWMOJVBABF-HZGVNTEJSA-N	0	0	178.191	0.367	10	30		ACEERN
C[C@@H](O)S	59428296	168397065	/nfs/dbraw/zinc/39/70/65/168397065.db2.gz	GHKCSRZBNZQHKW-REOHCLBHSA-N	0	0	78.136	0.255	10	30		ACEERN
C[C@@H](O)C[C@H](O)CCC#N	75529051	168397128	/nfs/dbraw/zinc/39/71/28/168397128.db2.gz	VBQRBJVBHRFWPH-RNFRBKRXSA-N	0	0	143.186	0.422	10	30		ACEERN
C[C@@H](O)C[C@@H](O)CCC#N	75529057	168397167	/nfs/dbraw/zinc/39/71/67/168397167.db2.gz	VBQRBJVBHRFWPH-RQJHMYQMSA-N	0	0	143.186	0.422	10	30		ACEERN
C[C@@H](O)OCCS	71607111	168398146	/nfs/dbraw/zinc/39/81/46/168398146.db2.gz	WKZSHTTZNHCMKA-BYPYZUCNSA-N	0	0	122.189	0.271	10	30		ACEERN
C[C@@H](OC(C)(C)C)/C(N)=N/O	43516768	168401640	/nfs/dbraw/zinc/40/16/40/168401640.db2.gz	XTVJGHWUDOOVPI-RXMQYKEDSA-N	0	0	160.217	0.936	10	30		ACEERN
C[C@@H](OCC1CC1)/C(N)=N/O	43516715	168402221	/nfs/dbraw/zinc/40/22/21/168402221.db2.gz	BJCWSMDUAVEXOB-RXMQYKEDSA-N	0	0	158.201	0.548	10	30		ACEERN
C[C@@H](S)C=O	33604926	168403077	/nfs/dbraw/zinc/40/30/77/168403077.db2.gz	KNZPMGNXOMIDTC-GSVOUGTGSA-N	0	0	90.147	0.504	10	30		ACEERN
C[C@@H]1CC(=O)N[C@]1(C)C#N	75526087	168410204	/nfs/dbraw/zinc/41/02/04/168410204.db2.gz	DKNONCRWOFTKCX-IYSWYEEDSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H]1CC(=O)N[C@H]1C#N	75521043	168410342	/nfs/dbraw/zinc/41/03/42/168410342.db2.gz	IMPDOBPJSRMLOG-UHNVWZDZSA-N	0	0	124.143	0.035	10	30		ACEERN
C[C@@H]1CC(=O)N([C@H](C)CC#N)C1=O	48570603	168410477	/nfs/dbraw/zinc/41/04/77/168410477.db2.gz	HGQRPYATCWVAAJ-RNFRBKRXSA-N	0	0	180.207	0.684	10	30		ACEERN
C[C@@H]1CC(=O)C=CN1	60247209	168410543	/nfs/dbraw/zinc/41/05/43/168410543.db2.gz	YDYIQSNDNIDHTG-RXMQYKEDSA-N	0	0	111.144	0.451	10	30		ACEERN
C[C@@H]1CC(=O)O[C@@H]1CC=O	75528461	168410609	/nfs/dbraw/zinc/41/06/09/168410609.db2.gz	FQBQQMZSXNJSIU-PHDIDXHHSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@@H]1CCCCN1C(=O)C/C(N)=N/O	36929638	168414803	/nfs/dbraw/zinc/41/48/03/168414803.db2.gz	QJHSNWDBESXBAU-SSDOTTSWSA-N	0	0	199.254	0.524	10	30		ACEERN
C[C@@H]1CCCC[C@@]1(O)C#CCO	104838759	168418146	/nfs/dbraw/zinc/41/81/46/168418146.db2.gz	OXMVXGWNOXWJDD-NXEZZACHSA-N	0	0	168.236	0.923	10	30		ACEERN
C[C@@H]1CCN(C)C(=O)C=CC1=O	207097576	168430055	/nfs/dbraw/zinc/43/00/55/168430055.db2.gz	OSMAFGWRSCFBTO-SSDOTTSWSA-N	0	0	167.208	0.610	10	30		ACEERN
C[C@@H]1CCN(C(=O)[C@H](C)/C(N)=N/O)C1	44871566	168430443	/nfs/dbraw/zinc/43/04/43/168430443.db2.gz	CWYOIRCQVBLEGQ-RNFRBKRXSA-N	0	0	199.254	0.237	10	30		ACEERN
C[C@@H]1CCN(C[C@@H](C#N)NC2CC2)C1	45313196	168432601	/nfs/dbraw/zinc/43/26/01/168432601.db2.gz	FXFZTWPWOROCPJ-MWLCHTKSSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@@H]1CCN(CC#N)C[C@H]1O	299890980	168433448	/nfs/dbraw/zinc/43/34/48/168433448.db2.gz	CBCYQYMVPSTLKY-HTQZYQBOSA-N	0	0	154.213	0.213	10	30		ACEERN
C[C@@H]1CC[C@@H](O)[C@H](C=O)C1	39061046	168439058	/nfs/dbraw/zinc/43/90/58/168439058.db2.gz	BJIUPFFSEJUVOO-GJMOJQLCSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H]1CN(CCC#N)CCN1C=O	39114286	168451145	/nfs/dbraw/zinc/45/11/45/168451145.db2.gz	OMZLYUXDNUTXRY-SECBINFHSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)NCC#N	37714202	168467826	/nfs/dbraw/zinc/46/78/26/168467826.db2.gz	GYTPECLLOALXHE-RITPCOANSA-N	0	0	138.170	0.282	10	30		ACEERN
C[C@@H]1C[C@@H]1CNC(=O)CC#N	164922796	168468829	/nfs/dbraw/zinc/46/88/29/168468829.db2.gz	KOCBPXWEVBBELX-RNFRBKRXSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@@H]1C[C@@H]1C(=O)NO	19471481	168469102	/nfs/dbraw/zinc/46/91/02/168469102.db2.gz	OZZZMAVYFMGWLQ-DMTCNVIQSA-N	0	0	115.132	0.148	10	30		ACEERN
C[C@@H]1C[C@H]2O[C@H]2CO1	95932130	168479679	/nfs/dbraw/zinc/47/96/79/168479679.db2.gz	HWCSACZFJVCMAJ-PBXRRBTRSA-N	0	0	114.144	0.563	10	30		ACEERN
C[C@@H]1OC[C@H]2CC(=O)C=C21	196178151	168486968	/nfs/dbraw/zinc/48/69/68/168486968.db2.gz	RZOMRZHVDPENEP-NTSWFWBYSA-N	0	0	138.166	0.921	10	30		ACEERN
C[C@@H]1OCC[C@H](C=O)CO1	39061481	168488124	/nfs/dbraw/zinc/48/81/24/168488124.db2.gz	GBJHYDAATLPKJP-RNFRBKRXSA-N	0	0	144.170	0.584	10	30		ACEERN
C[C@@H]1O[C@H](C)C(=NO)C1=O	255980205	168489761	/nfs/dbraw/zinc/48/97/61/168489761.db2.gz	JAFKUWXIBHDZDV-DMTCNVIQSA-N	0	0	143.142	0.193	10	30		ACEERN
C[C@@H]1SC(CC#N)=NC1=O	100206921	168491864	/nfs/dbraw/zinc/49/18/64/168491864.db2.gz	SSXZGUZIRXKDJZ-BYPYZUCNSA-N	0	0	154.194	0.960	10	30		ACEERN
C[C@@](C#N)(Cc1ccncc1)NN	58518951	168494227	/nfs/dbraw/zinc/49/42/27/168494227.db2.gz	AFLGVKCPKNKECI-VIFPVBQESA-N	0	0	176.223	0.370	10	30		ACEERN
C[C@@](N)(C#N)CCSCCO	45216647	168494548	/nfs/dbraw/zinc/49/45/48/168494548.db2.gz	NCTQUBYIJAIPFR-ZETCQYMHSA-N	0	0	174.269	0.343	10	30		ACEERN
C[C@@](N)(C#N)c1cccnc1	22209717	168494557	/nfs/dbraw/zinc/49/45/57/168494557.db2.gz	QZWGJUWPBWNDLK-MRVPVSSYSA-N	0	0	147.181	0.779	10	30		ACEERN
C[C@@](N)(C#N)CCCn1ccnc1	45321496	168494965	/nfs/dbraw/zinc/49/49/65/168494965.db2.gz	FPSOMQMVBTVRGZ-VIFPVBQESA-N	0	0	178.239	0.904	10	30		ACEERN
C[C@@](N)(C#N)COCC1CCOCC1	52156971	168495558	/nfs/dbraw/zinc/49/55/58/168495558.db2.gz	AFWQJATVHCQYTJ-SNVBAGLBSA-N	0	0	198.266	0.671	10	30		ACEERN
C[C@@]1(C(=O)[O-])CCC[N+]1=O	104693097	168497781	/nfs/dbraw/zinc/49/77/81/168497781.db2.gz	QHSWDTIJMXEPJS-LURJTMIESA-N	0	0	143.142	0.205	10	30		ACEERN
C[C@@]1(C#CCCCO)CO1	39049443	168497885	/nfs/dbraw/zinc/49/78/85/168497885.db2.gz	JSEIYIRXAMDONH-MRVPVSSYSA-N	0	0	140.182	0.551	10	30		ACEERN
C[C@@]1(C#N)CSC[C@@](C)(C#N)N1	20813981	168498753	/nfs/dbraw/zinc/49/87/53/168498753.db2.gz	WWFQQDZPYLJUID-HTQZYQBOSA-N	0	0	181.264	0.887	10	30		ACEERN
C[C@@]1(CO)C=CC(=O)CC1	21999084	168502308	/nfs/dbraw/zinc/50/23/08/168502308.db2.gz	MDZHAUYWLJDPTH-MRVPVSSYSA-N	0	0	140.182	0.904	10	30		ACEERN
C[C@@]12CCC(=O)C=C1COC2=O	90658344	168504158	/nfs/dbraw/zinc/50/41/58/168504158.db2.gz	OFBXRVQPERKFBU-SECBINFHSA-N	0	0	166.176	0.839	10	30		ACEERN
C[C@@]12C=C[C@@H](CC1=O)[C@@H]2C=O	39061995	168505241	/nfs/dbraw/zinc/50/52/41/168505241.db2.gz	PTGBSMXEWAYWQB-ZKWXMUAHSA-N	0	0	150.177	0.967	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1ncccn1	44812544	168507266	/nfs/dbraw/zinc/50/72/66/168507266.db2.gz	WYSPWQZSSRQWFG-ZCFIWIBFSA-N	0	0	176.179	0.575	10	30		ACEERN
C[C@H](C#N)CC(=O)NC1CC1	49804566	168507482	/nfs/dbraw/zinc/50/74/82/168507482.db2.gz	SKFIEPRZAQSGBM-LURJTMIESA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@H](C#N)C(=O)NCC[C@@H]1CCCO1	44828024	168507509	/nfs/dbraw/zinc/50/75/09/168507509.db2.gz	NSOKRYPWPINACE-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)C[C@@H]1CCCO1	44824485	168507537	/nfs/dbraw/zinc/50/75/37/168507537.db2.gz	MUQSPUQHDAIWQW-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1cnccn1	44823528	168507633	/nfs/dbraw/zinc/50/76/33/168507633.db2.gz	WSIFTFAHZONUNJ-ZCFIWIBFSA-N	0	0	176.179	0.575	10	30		ACEERN
C[C@H](C#N)C(=O)NCc1cn[nH]c1	44826178	168507670	/nfs/dbraw/zinc/50/76/70/168507670.db2.gz	SCJNEGLUKVHGOU-ZCFIWIBFSA-N	0	0	178.195	0.186	10	30		ACEERN
C[C@H](C#N)CC(=O)N(C)C	49804451	168507771	/nfs/dbraw/zinc/50/77/71/168507771.db2.gz	HGGXEQWDPZPGJF-LURJTMIESA-N	0	0	140.186	0.624	10	30		ACEERN
C[C@H](C#N)C(C)(C)O	39222371	168507783	/nfs/dbraw/zinc/50/77/83/168507783.db2.gz	YFNUXIVSKMYDEC-RXMQYKEDSA-N	0	0	113.160	0.917	10	30		ACEERN
C[C@H](C#N)CC(=O)N1CCOCC1	49805744	168508202	/nfs/dbraw/zinc/50/82/02/168508202.db2.gz	JGEXICIXEDPOFS-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@H](C#N)CN(C)CC=O	50144647	168508406	/nfs/dbraw/zinc/50/84/06/168508406.db2.gz	FCLHUPZAIDBAPG-SSDOTTSWSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H](C#N)Cn1ncccc1=O	39286354	168509334	/nfs/dbraw/zinc/50/93/34/168509334.db2.gz	SKLXQFIJEBCLGS-SSDOTTSWSA-N	0	0	163.180	0.403	10	30		ACEERN
C[C@H](C#N)Cn1cccnc1=O	36986603	168509865	/nfs/dbraw/zinc/50/98/65/168509865.db2.gz	XDWJXAAMCFCFQP-SSDOTTSWSA-N	0	0	163.180	0.403	10	30		ACEERN
C[C@H](C#N)CN[C@@H](C)c1nncn1C	50418834	168509886	/nfs/dbraw/zinc/50/98/86/168509886.db2.gz	HRKTZTWOMSQNLG-SFYZADRCSA-N	0	0	193.254	0.625	10	30		ACEERN
C[C@H](C#N)Cn1cncn1	36677068	168509955	/nfs/dbraw/zinc/50/99/55/168509955.db2.gz	WOKFFKPVCOGPGA-ZCFIWIBFSA-N	0	0	136.158	0.438	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cnn(C)c1	48583235	168510463	/nfs/dbraw/zinc/51/04/63/168510463.db2.gz	CTOKREQTLKBPDG-MRVPVSSYSA-N	0	0	178.239	0.764	10	30		ACEERN
C[C@H](C#N)N(C)S(=O)(=O)C(F)F	45143537	168510553	/nfs/dbraw/zinc/51/05/53/168510553.db2.gz	NBABHTMLYOLYTK-SCSAIBSYSA-N	0	0	198.194	0.383	10	30		ACEERN
C[C@H](C#N)N1C(=O)CCCC1=O	40222396	168510736	/nfs/dbraw/zinc/51/07/36/168510736.db2.gz	YTIMJKUFVROQBL-ZCFIWIBFSA-N	0	0	166.180	0.438	10	30		ACEERN
C[C@H](C#N)NC(=O)C1CC1	40350508	168510916	/nfs/dbraw/zinc/51/09/16/168510916.db2.gz	HPIONTKTUHCRFF-RXMQYKEDSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccon1	44586058	168510962	/nfs/dbraw/zinc/51/09/62/168510962.db2.gz	HMAVUUUOMFPAJM-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
C[C@H](C#N)N1CCC2(CC1)OCCO2	20178852	168511004	/nfs/dbraw/zinc/51/10/04/168511004.db2.gz	FROIXXLDNDVETA-SECBINFHSA-N	0	0	196.250	0.737	10	30		ACEERN
C[C@H](C#N)SCC[C@@H]([NH3+])C(=O)[O-]	43516330	168511559	/nfs/dbraw/zinc/51/15/59/168511559.db2.gz	RCPIFMTVZRBMKG-PHDIDXHHSA-N	0	0	188.252	0.434	10	30		ACEERN
C[C@H](C#N)N1CCC(O)CC1	20178856	168512008	/nfs/dbraw/zinc/51/20/08/168512008.db2.gz	OIYJLOFHWWJWCL-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H](C#N)SC[C@@H]([NH3+])C(=O)[O-]	43516317	168512068	/nfs/dbraw/zinc/51/20/68/168512068.db2.gz	KZTMKCLGZAAGDR-RFZPGFLSSA-N	0	0	174.225	0.044	10	30		ACEERN
C[C@H](C#N)N1C(=O)CCCCC1=O	40222388	168512072	/nfs/dbraw/zinc/51/20/72/168512072.db2.gz	DXWFNEPYNABCGY-SSDOTTSWSA-N	0	0	180.207	0.828	10	30		ACEERN
C[C@H](C#N)OC(=O)n1ccnc1	21991411	168512083	/nfs/dbraw/zinc/51/20/83/168512083.db2.gz	XFCVJLNJRBLTTC-ZCFIWIBFSA-N	0	0	165.152	0.780	10	30		ACEERN
C[C@H](C#N)NC(=O)NC(C)(C)C	40220930	168512125	/nfs/dbraw/zinc/51/21/25/168512125.db2.gz	FYGMFDLMGXZFDO-ZCFIWIBFSA-N	0	0	169.228	0.996	10	30		ACEERN
C[C@H](C(=O)N1CCC[C@@H]1C)/C(N)=N/O	44870993	168512484	/nfs/dbraw/zinc/51/24/84/168512484.db2.gz	RFBCOTXNADDGSN-BQBZGAKWSA-N	0	0	199.254	0.380	10	30		ACEERN
C[C@H](C(=O)N1CC[C@@H](C)C1)/C(N)=N/O	44871555	168512624	/nfs/dbraw/zinc/51/26/24/168512624.db2.gz	CWYOIRCQVBLEGQ-RQJHMYQMSA-N	0	0	199.254	0.237	10	30		ACEERN
C[C@H](C#N)n1ccc([N+](=O)[O-])n1	43639560	168512983	/nfs/dbraw/zinc/51/29/83/168512983.db2.gz	SZUDQJRKMADMAS-RXMQYKEDSA-N	0	0	166.140	0.876	10	30		ACEERN
C[C@H](C(=O)N[C@@H]1CC1(C)C)/C(N)=N/O	45140443	168513126	/nfs/dbraw/zinc/51/31/26/168513126.db2.gz	YKSKVXHDXGMLRP-NTSWFWBYSA-N	0	0	199.254	0.284	10	30		ACEERN
C[C@H](C#N)n1cccn1	43522443	168513228	/nfs/dbraw/zinc/51/32/28/168513228.db2.gz	UQLXDDGXUYYNKP-ZCFIWIBFSA-N	0	0	121.143	0.968	10	30		ACEERN
C[C@H](C#N)n1cncn1	34119090	168513500	/nfs/dbraw/zinc/51/35/00/168513500.db2.gz	NCEXELLTUMJYSI-RXMQYKEDSA-N	0	0	122.131	0.363	10	30		ACEERN
C[C@H](C(N)=O)N(CCC#N)C1CC1	42359573	168515971	/nfs/dbraw/zinc/51/59/71/168515971.db2.gz	VBXLXDNXEYPIMM-SSDOTTSWSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@H](C/C(N)=N/O)n1ccnc1	48258108	168517081	/nfs/dbraw/zinc/51/70/81/168517081.db2.gz	QGEBXFYRACGNKE-ZCFIWIBFSA-N	0	0	168.200	0.581	10	30		ACEERN
C[C@H](C(=O)OC(C)(C)C)[C@H](N)C#N	71609588	168517298	/nfs/dbraw/zinc/51/72/98/168517298.db2.gz	WTDQOCXXUUNNQK-NKWVEPMBSA-N	0	0	184.239	0.815	10	30		ACEERN
C[C@H](CC#N)C(=O)NC[C@@H]1CCCO1	49811621	168517959	/nfs/dbraw/zinc/51/79/59/168517959.db2.gz	XHYGIDZDKVQIAP-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C=O)CC#N	36455665	168518305	/nfs/dbraw/zinc/51/83/05/168518305.db2.gz	GSDBCUROWGFXAT-YFKPBYRVSA-N	0	0	97.117	0.735	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)C	49804448	168518842	/nfs/dbraw/zinc/51/88/42/168518842.db2.gz	BBLIBYGLDMZXCX-ZCFIWIBFSA-N	0	0	140.186	0.624	10	30		ACEERN
C[C@H](C=O)CCC=O	6020518	168519532	/nfs/dbraw/zinc/51/95/32/168519532.db2.gz	IQKPRZPVTQHVOY-LURJTMIESA-N	0	0	114.144	0.801	10	30		ACEERN
C[C@H](CC#N)N1CCN(C=O)CC1	49805711	168520380	/nfs/dbraw/zinc/52/03/80/168520380.db2.gz	WNMSNABDAQOONW-SECBINFHSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@H](CO)NC(=O)c1ccc(C#N)o1	306731218	168535096	/nfs/dbraw/zinc/53/50/96/168535096.db2.gz	QOOVOJOVHQFAIL-ZCFIWIBFSA-N	0	0	194.190	0.262	10	30		ACEERN
C[C@H](CS)C(=O)N1CCOCC1	103224759	168537187	/nfs/dbraw/zinc/53/71/87/168537187.db2.gz	CPLXGGOCJQTMTR-SSDOTTSWSA-N	0	0	189.280	0.411	10	30		ACEERN
C[C@H](CO)Nc1ncc(N)cc1C#N	37759087	168537418	/nfs/dbraw/zinc/53/74/18/168537418.db2.gz	UUDHOLODTJYJHC-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@H](C[C@H]([NH3+])CS)C(=O)[O-]	26751157	168538348	/nfs/dbraw/zinc/53/83/48/168538348.db2.gz	IKZNLXWHQKRPMU-UHNVWZDZSA-N	0	0	163.242	0.354	10	30		ACEERN
C[C@H](C[C@@H]([NH3+])CS)C(=O)[O-]	26751148	168538929	/nfs/dbraw/zinc/53/89/29/168538929.db2.gz	IKZNLXWHQKRPMU-RFZPGFLSSA-N	0	0	163.242	0.354	10	30		ACEERN
C[C@H](Cn1cccn1)/C(N)=N/O	36678498	168540379	/nfs/dbraw/zinc/54/03/79/168540379.db2.gz	IHWCYJZOVOFWGL-ZCFIWIBFSA-N	0	0	168.200	0.266	10	30		ACEERN
C[C@H](F)C=O	98090322	168540380	/nfs/dbraw/zinc/54/03/80/168540380.db2.gz	HFURQLWNYUCPHT-VKHMYHEASA-N	0	0	76.070	0.543	10	30		ACEERN
C[C@H](NC(=O)C1CCC1)/C(N)=N\O	40369793	168561919	/nfs/dbraw/zinc/56/19/19/168561919.db2.gz	IHRUYTOZPDHPGB-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
C[C@H](NC(=O)CC#N)[C@@H]1CCCO1	35735012	168562170	/nfs/dbraw/zinc/56/21/70/168562170.db2.gz	WOLZDDMJVYRCCP-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@H](NC(=O)c1ccoc1)/C(N)=N\O	40370019	168563546	/nfs/dbraw/zinc/56/35/46/168563546.db2.gz	GAUURCDCPIIAHY-YFKPBYRVSA-N	0	0	197.194	0.144	10	30		ACEERN
C[C@H](NCC#N)[C@@H]1CCCO1	35735879	168564965	/nfs/dbraw/zinc/56/49/65/168564965.db2.gz	XHAUPCDMVIZGPB-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](Nc1ccc(C#N)cc1)C(N)=O	20308116	168571097	/nfs/dbraw/zinc/57/10/97/168571097.db2.gz	JANHVSDMWWCJMT-ZETCQYMHSA-N	0	0	189.218	0.844	10	30		ACEERN
C[C@H](Nc1cccc(C#N)c1)C(N)=O	20309139	168571812	/nfs/dbraw/zinc/57/18/12/168571812.db2.gz	RIONLVQIPAUEGB-ZETCQYMHSA-N	0	0	189.218	0.844	10	30		ACEERN
C[C@H](O)C1=CC(=O)C(=O)C=C1	39069870	168574040	/nfs/dbraw/zinc/57/40/40/168574040.db2.gz	IZHUONHVHRXAIP-YFKPBYRVSA-N	0	0	152.149	0.002	10	30		ACEERN
C[C@H](O)CCCC=O	33820553	168574505	/nfs/dbraw/zinc/57/45/05/168574505.db2.gz	YRMUTQRWVGDUBW-LURJTMIESA-N	0	0	116.160	0.736	10	30		ACEERN
C[C@H](O)CCc1cnc(N)c(C#N)n1	75580783	168576524	/nfs/dbraw/zinc/57/65/24/168576524.db2.gz	VQHOUECIQTUELS-LURJTMIESA-N	0	0	192.222	0.244	10	30		ACEERN
C[C@H](O)[C@@H]1O[C@H](C=O)C[C@@H]1C	255997692	168582393	/nfs/dbraw/zinc/58/23/93/168582393.db2.gz	QRWRYFMULHJHNT-DKXJUACHSA-N	0	0	158.197	0.360	10	30		ACEERN
C[C@H](O)OCCS	71607113	168583946	/nfs/dbraw/zinc/58/39/46/168583946.db2.gz	WKZSHTTZNHCMKA-SCSAIBSYSA-N	0	0	122.189	0.271	10	30		ACEERN
C[C@H](O)c1snc(C#N)c1N	82401494	168587875	/nfs/dbraw/zinc/58/78/75/168587875.db2.gz	FAOXOPROGIQUMG-VKHMYHEASA-N	0	0	169.209	0.650	10	30		ACEERN
C[C@H](S)C=O	33604927	168588370	/nfs/dbraw/zinc/58/83/70/168588370.db2.gz	KNZPMGNXOMIDTC-VKHMYHEASA-N	0	0	90.147	0.504	10	30		ACEERN
C[C@H](Sc1ncccn1)/C(N)=N/O	43517192	168590038	/nfs/dbraw/zinc/59/00/38/168590038.db2.gz	SOCISNQTEWVZQK-YFKPBYRVSA-N	0	0	198.251	0.704	10	30		ACEERN
C[C@H]1CC(=O)N(CCCC#N)C1=O	34618424	168593695	/nfs/dbraw/zinc/59/36/95/168593695.db2.gz	PMBQIEDGARJOQB-ZETCQYMHSA-N	0	0	180.207	0.685	10	30		ACEERN
C[C@H]1CC(=O)N(C(C)(C)C#N)C1=O	40349835	168593909	/nfs/dbraw/zinc/59/39/09/168593909.db2.gz	PVRCUQSZCIINIJ-LURJTMIESA-N	0	0	180.207	0.684	10	30		ACEERN
C[C@H]1CC(=O)O[C@H](C=O)C1	39061124	168594167	/nfs/dbraw/zinc/59/41/67/168594167.db2.gz	LYURMLKFEKBWSG-RITPCOANSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@H]1CC(=O)C2=C(COC2=O)O1	39188736	168594490	/nfs/dbraw/zinc/59/44/90/168594490.db2.gz	WCXROKKDRKMZQC-BYPYZUCNSA-N	0	0	168.148	0.175	10	30		ACEERN
C[C@H]1CC(=O)O[C@@H]1CC=O	75528464	168594515	/nfs/dbraw/zinc/59/45/15/168594515.db2.gz	FQBQQMZSXNJSIU-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@H]1CC(=O)N[C@@H]1C#N	75521037	168594520	/nfs/dbraw/zinc/59/45/20/168594520.db2.gz	IMPDOBPJSRMLOG-CRCLSJGQSA-N	0	0	124.143	0.035	10	30		ACEERN
C[C@H]1CC(=O)N[C@]1(C)C#N	75526093	168594602	/nfs/dbraw/zinc/59/46/02/168594602.db2.gz	DKNONCRWOFTKCX-CAHLUQPWSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H]1CC(=O)N(CCC#N)C1=O	40739967	168594632	/nfs/dbraw/zinc/59/46/32/168594632.db2.gz	HUCZNIRTYISTMZ-LURJTMIESA-N	0	0	166.180	0.295	10	30		ACEERN
C[C@H]1CC(=O)N([C@H](C)C#N)C1=O	40365866	168594681	/nfs/dbraw/zinc/59/46/81/168594681.db2.gz	ZSQXQEGUDKWXOH-NTSWFWBYSA-N	0	0	166.180	0.293	10	30		ACEERN
C[C@H]1CCCCN1C(=O)C/C(N)=N/O	36929639	168599282	/nfs/dbraw/zinc/59/92/82/168599282.db2.gz	QJHSNWDBESXBAU-ZETCQYMHSA-N	0	0	199.254	0.524	10	30		ACEERN
C[C@H]1CCCC[C@@]1(O)C#CCO	104838763	168601535	/nfs/dbraw/zinc/60/15/35/168601535.db2.gz	OXMVXGWNOXWJDD-VHSXEESVSA-N	0	0	168.236	0.923	10	30		ACEERN
C[C@H]1CCN(CC#N)C1=O	39078385	168618137	/nfs/dbraw/zinc/61/81/37/168618137.db2.gz	UWPVYYMTFBCZFZ-LURJTMIESA-N	0	0	138.170	0.378	10	30		ACEERN
C[C@H]1COCCN1CCC#N	35237070	168642611	/nfs/dbraw/zinc/64/26/11/168642611.db2.gz	OOPAOPZSCBXXSH-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C[C@H]1C[C@@H](C=O)CC(=O)O1	39061206	168650913	/nfs/dbraw/zinc/65/09/13/168650913.db2.gz	AOQQWHNSWDVAOH-NTSWFWBYSA-N	0	0	142.154	0.527	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)NC(C)(C)/C(N)=N\O	40371071	168653440	/nfs/dbraw/zinc/65/34/40/168653440.db2.gz	HLTUIHLZWNDHGX-WDSKDSINSA-N	0	0	199.254	0.284	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)CC#N	52290207	168655138	/nfs/dbraw/zinc/65/51/38/168655138.db2.gz	SOFJPQGTXQZZOO-WDSKDSINSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H]1C[C@H]1NCC#N	52287748	168664675	/nfs/dbraw/zinc/66/46/75/168664675.db2.gz	DWECMYKGPIDLJS-NTSWFWBYSA-N	0	0	110.160	0.508	10	30		ACEERN
C[C@H]1N=C2CC(=O)C(=O)C=C2[C@@H]1O	26941874	168667457	/nfs/dbraw/zinc/66/74/57/168667457.db2.gz	GMQLCMNNJWEWDB-ALFREKQPSA-N	0	0	179.175	0.141	10	30		ACEERN
C[C@H]1OC(C)(C)O[C@H]1C=O	34077681	168672165	/nfs/dbraw/zinc/67/21/65/168672165.db2.gz	BWFCUWGVXQIDQS-RITPCOANSA-N	0	0	144.170	0.725	10	30		ACEERN
C[C@H]1OCC[C@@H](C=O)CO1	39061486	168672278	/nfs/dbraw/zinc/67/22/78/168672278.db2.gz	GBJHYDAATLPKJP-BQBZGAKWSA-N	0	0	144.170	0.584	10	30		ACEERN
C[C@H]1OC(C)(C)O[C@@H]1C=O	34077683	168672330	/nfs/dbraw/zinc/67/23/30/168672330.db2.gz	BWFCUWGVXQIDQS-PHDIDXHHSA-N	0	0	144.170	0.725	10	30		ACEERN
C[C@H]1OCC/C1=N\O	100014426	168672576	/nfs/dbraw/zinc/67/25/76/168672576.db2.gz	HSZHOSLGNAZGRD-QAWSSWINSA-N	0	0	115.132	0.625	10	30		ACEERN
C[C@H]1OCC1(S)S	104840050	168672640	/nfs/dbraw/zinc/67/26/40/168672640.db2.gz	JCIZZSUFWWQQCS-GSVOUGTGSA-N	0	0	136.241	0.961	10	30		ACEERN
C[C@H]1OC[C@@H]2CC(=O)C=C21	147051944	168673185	/nfs/dbraw/zinc/67/31/85/168673185.db2.gz	RZOMRZHVDPENEP-RITPCOANSA-N	0	0	138.166	0.921	10	30		ACEERN
C[C@H]1O[C@]1(C)C#CCO	39048881	168673686	/nfs/dbraw/zinc/67/36/86/168673686.db2.gz	WYWSMNQVXSIHBJ-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
C[C@](C#N)(NN)c1cccs1	58518197	168680022	/nfs/dbraw/zinc/68/00/22/168680022.db2.gz	GCBKPXADQLQASV-SSDOTTSWSA-N	0	0	167.237	0.950	10	30		ACEERN
C[C@](C#N)(Cc1ccccc1)NN	58518811	168680112	/nfs/dbraw/zinc/68/01/12/168680112.db2.gz	HBNAQZKHNYIJBR-SNVBAGLBSA-N	0	0	175.235	0.975	10	30		ACEERN
C[C@](N)(C#N)c1cccnc1	22209720	168681897	/nfs/dbraw/zinc/68/18/97/168681897.db2.gz	QZWGJUWPBWNDLK-QMMMGPOBSA-N	0	0	147.181	0.779	10	30		ACEERN
C[C@](O)(CO)[C@H]1CC=C(/C=N/O)CC1	28250702	168682455	/nfs/dbraw/zinc/68/24/55/168682455.db2.gz	KKUUHHLPSQGQPI-SYOAYPNSSA-N	0	0	199.250	0.916	10	30	in-vitro	ACEERN
C[C@]1(C#CCCCO)CO1	39049441	168683093	/nfs/dbraw/zinc/68/30/93/168683093.db2.gz	JSEIYIRXAMDONH-QMMMGPOBSA-N	0	0	140.182	0.551	10	30		ACEERN
C[C@]1(C#N)CCCC(=O)N1	75526057	168683277	/nfs/dbraw/zinc/68/32/77/168683277.db2.gz	GEUWAGGEHMAAFQ-SSDOTTSWSA-N	0	0	138.170	0.569	10	30		ACEERN
C[C@]1(CO)CC=CC1=O	169314938	168685912	/nfs/dbraw/zinc/68/59/12/168685912.db2.gz	JOSGRNFNUGZGAQ-SSDOTTSWSA-N	0	0	126.155	0.514	10	30		ACEERN
C[C@]1(C=O)C[C@@H]2CCCN2O1	75542149	168686066	/nfs/dbraw/zinc/68/60/66/168686066.db2.gz	XFZFZOOMUNWHBQ-JGVFFNPUSA-N	0	0	155.197	0.744	10	30		ACEERN
C[C@]1(C=O)C=C[C@@H](O)CC1	39060752	168686653	/nfs/dbraw/zinc/68/66/53/168686653.db2.gz	LOARRZKMKIGTHA-SFYZADRCSA-N	0	0	140.182	0.903	10	30		ACEERN
C[S@](=O)CCCC/C=N/O	77303316	168694322	/nfs/dbraw/zinc/69/43/22/168694322.db2.gz	VEGNBEIQGHBSNM-BREXMAIKSA-N	0	0	163.242	0.995	10	30	in-vitro	ACEERN
Cc1c(C#N)cnc2c1CC(=O)N2	44713363	168705164	/nfs/dbraw/zinc/70/51/64/168705164.db2.gz	YDORINHYWYKOGC-UHFFFAOYSA-N	0	0	173.175	0.756	10	30		ACEERN
Cc1c(C#N)nnn1-c1nccs1	62425096	168705264	/nfs/dbraw/zinc/70/52/64/168705264.db2.gz	AILFPXKJENOZKP-UHFFFAOYSA-N	0	0	191.219	0.904	10	30		ACEERN
Cc1c(C#N)c(N)n(CCO)c1C	95952633	168705355	/nfs/dbraw/zinc/70/53/55/168705355.db2.gz	FZZUEVXBFRVGMZ-UHFFFAOYSA-N	0	0	179.223	0.551	10	30		ACEERN
Cc1c(C#N)ncn1C	39073511	168705382	/nfs/dbraw/zinc/70/53/82/168705382.db2.gz	OXWHKPWTOATYRI-UHFFFAOYSA-N	0	0	121.143	0.600	10	30		ACEERN
Cc1c(C#N)cnc2ncnn12	34545676	168705449	/nfs/dbraw/zinc/70/54/49/168705449.db2.gz	OWWUTUKAPCGJOF-UHFFFAOYSA-N	0	0	159.152	0.304	10	30		ACEERN
Cc1c(C#N)c(N)n(CC(N)=O)c1C	36938769	168705634	/nfs/dbraw/zinc/70/56/34/168705634.db2.gz	YZRPJJVXTHZKSK-UHFFFAOYSA-N	0	0	192.222	0.044	10	30		ACEERN
Cc1c(C#N)nnc2ccnn12	72416674	168705834	/nfs/dbraw/zinc/70/58/34/168705834.db2.gz	ZMNSIQRXLSMEHU-UHFFFAOYSA-N	0	0	159.152	0.304	10	30		ACEERN
Cc1c(C=NO)cnn1C	242648881	168707951	/nfs/dbraw/zinc/70/79/51/168707951.db2.gz	RJGHWNWWHSWHIN-UHFFFAOYSA-N	0	0	139.158	0.537	10	30		ACEERN
Cc1c(N)cnc(N(C)C)c1C#N	77266203	168713810	/nfs/dbraw/zinc/71/38/10/168713810.db2.gz	CLWXIUAXLFIJQM-UHFFFAOYSA-N	0	0	176.223	0.910	10	30		ACEERN
Cc1cc(C(=NN)NC(C)C)on1	44588013	168723951	/nfs/dbraw/zinc/72/39/51/168723951.db2.gz	GOAFFULNFZPUDL-UHFFFAOYSA-N	0	0	182.227	0.601	10	30		ACEERN
Cc1cc(C(=O)N(C)CC#N)ccn1	234258137	168731278	/nfs/dbraw/zinc/73/12/78/168731278.db2.gz	FLEGWNDAKDBVAD-UHFFFAOYSA-N	0	0	189.218	0.986	10	30		ACEERN
Cc1cc(C(=O)N(C)CC#N)on1	45049293	168732285	/nfs/dbraw/zinc/73/22/85/168732285.db2.gz	FDIIKXHUCIVSBA-UHFFFAOYSA-N	0	0	179.179	0.579	10	30		ACEERN
Cc1cc(C)n(C[C@@H]2CO2)n1	22223243	168746768	/nfs/dbraw/zinc/74/67/68/168746768.db2.gz	GKBKJXGAJKTEEP-MRVPVSSYSA-N	0	0	152.197	0.899	10	30		ACEERN
Cc1cc(C=NN2CCNC2=O)no1	255996230	168751203	/nfs/dbraw/zinc/75/12/03/168751203.db2.gz	QCRIBMQRLRTVAT-UHFFFAOYSA-N	0	0	194.194	0.342	10	30		ACEERN
Cc1cc([N+](=O)[O-])nn1CC=O	2537478	168784539	/nfs/dbraw/zinc/78/45/39/168784539.db2.gz	YFQOEUVVTCNNNA-UHFFFAOYSA-N	0	0	169.140	0.299	10	30		ACEERN
Cc1cc2nc(N)c(C#N)cc2nn1	39391987	168790969	/nfs/dbraw/zinc/79/09/69/168790969.db2.gz	ILTOXARTLVFPEA-UHFFFAOYSA-N	0	0	185.190	0.787	10	30		ACEERN
Cc1ccc(C(=NN)NC2CC2)o1	42036776	168796011	/nfs/dbraw/zinc/79/60/11/168796011.db2.gz	NEPIDCMXGCOGBU-UHFFFAOYSA-N	0	0	179.223	0.960	10	30		ACEERN
Cc1ccc(=O)n(CC#N)c1	33513358	168797657	/nfs/dbraw/zinc/79/76/57/168797657.db2.gz	OGIFSZSRSZOEOV-UHFFFAOYSA-N	0	0	148.165	0.680	10	30		ACEERN
Cc1ccc(C#N)cc1[C@H]([NH3+])C(=O)[O-]	72191081	168798311	/nfs/dbraw/zinc/79/83/11/168798311.db2.gz	UTYJCUKJLFIORZ-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
Cc1ccc(C#N)n1O	39094874	168798325	/nfs/dbraw/zinc/79/83/25/168798325.db2.gz	KSNOGXAIKJROPM-UHFFFAOYSA-N	0	0	122.127	0.906	10	30		ACEERN
Cc1ccc(C(=O)NO)c(C)n1	48439751	168800158	/nfs/dbraw/zinc/80/01/58/168800158.db2.gz	XILKYODNDQQACE-UHFFFAOYSA-N	0	0	166.180	0.817	10	30		ACEERN
Cc1ccc(C(=O)NCC#N)cc1N	40859974	168800504	/nfs/dbraw/zinc/80/05/04/168800504.db2.gz	RUHGYUQLLNKRCA-UHFFFAOYSA-N	0	0	189.218	0.831	10	30		ACEERN
Cc1ccc(C(=O)NCC#N)o1	37714308	168800623	/nfs/dbraw/zinc/80/06/23/168800623.db2.gz	FIENYQCJSHEXIG-UHFFFAOYSA-N	0	0	164.164	0.841	10	30		ACEERN
Cc1ccc(C(=O)NO)cn1	19513527	168801322	/nfs/dbraw/zinc/80/13/22/168801322.db2.gz	DLHBDBXFHISPRC-UHFFFAOYSA-N	0	0	152.153	0.509	10	30		ACEERN
Cc1ccc([C@H](C#N)CO)nn1	63064357	168839160	/nfs/dbraw/zinc/83/91/60/168839160.db2.gz	MKFDFVFRNRIXIC-SSDOTTSWSA-N	0	0	163.180	0.385	10	30		ACEERN
Cc1ccc2oc(=O)c(C#N)c-2[nH]1	75564138	168852548	/nfs/dbraw/zinc/85/25/48/168852548.db2.gz	AXNGURPULCWXSA-ZCFIWIBFSA-N	0	0	174.159	0.916	10	30		ACEERN
Cc1cccc(/C=N/NC(N)=S)n1	6491343	168860633	/nfs/dbraw/zinc/86/06/33/168860633.db2.gz	RGSKQRUEJICXLG-BJMVGYQFSA-N	0	0	194.263	0.557	10	30		ACEERN
Cc1cccc(=O)n1CC#N	33513359	168861319	/nfs/dbraw/zinc/86/13/19/168861319.db2.gz	FGXNEJMNKPQXNL-UHFFFAOYSA-N	0	0	148.165	0.680	10	30		ACEERN
Cc1cccc(=O)n1C[C@@H]1CO1	37670222	168861607	/nfs/dbraw/zinc/86/16/07/168861607.db2.gz	BGMUCKWAZBMTTH-MRVPVSSYSA-N	0	0	165.192	0.556	10	30		ACEERN
Cc1cccc2ncc(C#N)c(=N)n12	5343756	168881037	/nfs/dbraw/zinc/88/10/37/168881037.db2.gz	QWOUQNJICFIUCX-UHFFFAOYSA-N	0	0	184.202	0.994	10	30		ACEERN
Cc1cccnc1/C=N/NC(N)=S	38824238	168883849	/nfs/dbraw/zinc/88/38/49/168883849.db2.gz	ISJLRWGFFHWGEX-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
Cc1cccnc1C/C(N)=N\O	71621190	168887219	/nfs/dbraw/zinc/88/72/19/168887219.db2.gz	OZAJIKJVTRDDTQ-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
Cc1ccnc(S(=O)(=O)CC#N)n1	117881173	168889160	/nfs/dbraw/zinc/88/91/60/168889160.db2.gz	KHUTYYDVZZZEMT-UHFFFAOYSA-N	0	0	197.219	0.082	10	30		ACEERN
Cc1ccnc(SC[C@@H](N)C#N)n1	51332226	168889912	/nfs/dbraw/zinc/88/99/12/168889912.db2.gz	UFJAYJCBJXERFV-ZETCQYMHSA-N	0	0	194.263	0.728	10	30		ACEERN
Cc1cnc(C(=NN)NC(C)C)cn1	50891845	168901498	/nfs/dbraw/zinc/90/14/98/168901498.db2.gz	SCHHSCCFOUTSCO-UHFFFAOYSA-N	0	0	193.254	0.403	10	30		ACEERN
Cc1cnc(CNC(=O)CC#N)cn1	39115392	168902821	/nfs/dbraw/zinc/90/28/21/168902821.db2.gz	FEJDOQVGMOZEHB-UHFFFAOYSA-N	0	0	190.206	0.315	10	30		ACEERN
Cc1cnc(CN[C@H](C)C#N)cn1	61320946	168903762	/nfs/dbraw/zinc/90/37/62/168903762.db2.gz	NAFQVNVXWKLZMY-SSDOTTSWSA-N	0	0	176.223	0.787	10	30		ACEERN
Cc1cnc(CS)[nH]c1=O	330944	168904119	/nfs/dbraw/zinc/90/41/19/168904119.db2.gz	JEBTYCGACXNARG-UHFFFAOYSA-N	0	0	156.210	0.508	10	30		ACEERN
Cc1cncc([C@@H](N)C#N)c1	39051227	168911662	/nfs/dbraw/zinc/91/16/62/168911662.db2.gz	AMKHMABUPOPVFM-QMMMGPOBSA-N	0	0	147.181	0.913	10	30		ACEERN
Cc1cnn(C[C@H]2CO2)c1	37677246	168916246	/nfs/dbraw/zinc/91/62/46/168916246.db2.gz	YPUNQLNHOYJCED-ZETCQYMHSA-N	0	0	138.170	0.590	10	30		ACEERN
Cc1cnnn1CC#N	62429856	168917487	/nfs/dbraw/zinc/91/74/87/168917487.db2.gz	VDKFKLMZQUXTDU-UHFFFAOYSA-N	0	0	122.131	0.110	10	30		ACEERN
Cc1n[nH]c(C)c1NC(=O)CC#N	37504159	168924695	/nfs/dbraw/zinc/92/46/95/168924695.db2.gz	JHZRAIXMQJRBHX-UHFFFAOYSA-N	0	0	178.195	0.879	10	30		ACEERN
Cc1[nH]nc([N+](=O)[O-])c1C#N	20294577	168926204	/nfs/dbraw/zinc/92/62/04/168926204.db2.gz	SKENXOKTZGFWLI-UHFFFAOYSA-N	0	0	152.113	0.498	10	30		ACEERN
Cc1nc(C)c2c(c1C#N)CNC2=O	89212209	168936219	/nfs/dbraw/zinc/93/62/19/168936219.db2.gz	VVXHKZIFROCANO-UHFFFAOYSA-N	0	0	187.202	0.814	10	30		ACEERN
Cc1nc(N)c2ncc(C#N)c(N)n12	89210757	168944544	/nfs/dbraw/zinc/94/45/44/168944544.db2.gz	GTIGBDUIGIEUTF-UHFFFAOYSA-N	0	0	188.194	0.074	10	30		ACEERN
Cc1nc2c(C#N)cccn2n1	82743119	168953674	/nfs/dbraw/zinc/95/36/74/168953674.db2.gz	ARAUWRNXWIQGEE-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cc1nc2c(n1C)C(=O)C=CC2=O	95922590	168955479	/nfs/dbraw/zinc/95/54/79/168955479.db2.gz	HSSRRQJOJDXTID-UHFFFAOYSA-N	0	0	176.175	0.664	10	30		ACEERN
Cc1nc2cc(C#N)ccn2n1	82750023	168957399	/nfs/dbraw/zinc/95/73/99/168957399.db2.gz	DOXXLUKPCBPBQX-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cc1nc[nH]c1CNC[C@@H](C)C#N	54797603	168961788	/nfs/dbraw/zinc/96/17/88/168961788.db2.gz	BLLWVANRTIQFCZ-ZETCQYMHSA-N	0	0	178.239	0.967	10	30		ACEERN
Cc1ncc(C#N)c(C#N)c1N	39135410	168962612	/nfs/dbraw/zinc/96/26/12/168962612.db2.gz	KYEDVNLNVSGLOT-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
Cc1ncc(CO)c(C#N)c1N	39136008	168965650	/nfs/dbraw/zinc/96/56/50/168965650.db2.gz	ONKXLZXUSIPUHN-UHFFFAOYSA-N	0	0	163.180	0.336	10	30		ACEERN
Cc1nccc(CN[C@@H](C)C#N)n1	43515128	168969032	/nfs/dbraw/zinc/96/90/32/168969032.db2.gz	WNAWOKBUVJFPBQ-ZETCQYMHSA-N	0	0	176.223	0.787	10	30		ACEERN
Cc1ncc2ncc(C#N)c(N)n12	89210728	168969265	/nfs/dbraw/zinc/96/92/65/168969265.db2.gz	WSANQVOLOTXDMG-UHFFFAOYSA-N	0	0	173.179	0.492	10	30		ACEERN
Cc1nccc(CNCC#N)n1	38038057	168970554	/nfs/dbraw/zinc/97/05/54/168970554.db2.gz	OSNZMNDEYZOMFE-UHFFFAOYSA-N	0	0	162.196	0.398	10	30		ACEERN
Cc1ncccc1NC(=N)NC#N	87493646	168972074	/nfs/dbraw/zinc/97/20/74/168972074.db2.gz	GNGDIYSTNULMGC-UHFFFAOYSA-N	0	0	175.195	0.598	10	30		ACEERN
Cc1nccn1CC/C(N)=N/O	19431661	168975131	/nfs/dbraw/zinc/97/51/31/168975131.db2.gz	HZYRSLGPOLZUHC-UHFFFAOYSA-N	0	0	168.200	0.328	10	30		ACEERN
Cc1ncncc1NC(=O)CC#N	83340246	168978489	/nfs/dbraw/zinc/97/84/89/168978489.db2.gz	AIBJMHODIQKQGD-UHFFFAOYSA-N	0	0	176.179	0.637	10	30		ACEERN
Cc1nn(C)c(C#N)c1NC=O	39613404	168981344	/nfs/dbraw/zinc/98/13/44/168981344.db2.gz	ZOEJGZDMVLLUJW-UHFFFAOYSA-N	0	0	164.168	0.169	10	30		ACEERN
Cc1nn(C)c(C#N)c1N	39208651	168981904	/nfs/dbraw/zinc/98/19/04/168981904.db2.gz	BFRNEURRHHIAJV-UHFFFAOYSA-N	0	0	136.158	0.182	10	30		ACEERN
Cc1nn(C)c(C)c1C#CCO	37470716	168982165	/nfs/dbraw/zinc/98/21/65/168982165.db2.gz	OKQNDNWUAKPHFS-UHFFFAOYSA-N	0	0	164.208	0.381	10	30		ACEERN
Cc1nn(C)c2nc(N)c(C#N)nc12	39115340	168983346	/nfs/dbraw/zinc/98/33/46/168983346.db2.gz	BGHVKKKLJQZUNC-UHFFFAOYSA-N	0	0	188.194	0.126	10	30		ACEERN
Cc1nnc(CC#N)nc1C	26471809	168990029	/nfs/dbraw/zinc/99/00/29/168990029.db2.gz	KTXPIADQOLXGHV-UHFFFAOYSA-N	0	0	148.169	0.555	10	30		ACEERN
Cc1nnc(SC[C@@H]2CO2)o1	51038202	168993267	/nfs/dbraw/zinc/99/32/67/168993267.db2.gz	PJFCWBYPYIHLAO-YFKPBYRVSA-N	0	0	172.209	0.869	10	30		ACEERN
Cc1nnc(SCC#N)o1	19779646	168993611	/nfs/dbraw/zinc/99/36/11/168993611.db2.gz	CDFYOQFHLDLMLX-UHFFFAOYSA-N	0	0	155.182	0.994	10	30		ACEERN
Cc1noc(CNCCCC#N)n1	38034807	169000343	/nfs/dbraw/zinc/00/03/43/169000343.db2.gz	DLPBXSDVMYEOLU-UHFFFAOYSA-N	0	0	180.211	0.771	10	30		ACEERN
Cc1noc(CNC[C@@H](C)C#N)n1	38034600	169000508	/nfs/dbraw/zinc/00/05/08/169000508.db2.gz	PBYMKAGFFITNEO-LURJTMIESA-N	0	0	180.211	0.627	10	30		ACEERN
Cc1noc(CN[C@@H](C)C#N)n1	43515122	169000636	/nfs/dbraw/zinc/00/06/36/169000636.db2.gz	ZCUIYZPNYDVPLT-YFKPBYRVSA-N	0	0	166.184	0.380	10	30		ACEERN
Cc1noc(CNCCC#N)n1	37980793	169001300	/nfs/dbraw/zinc/00/13/00/169001300.db2.gz	FBQLCAKOXDRRFX-UHFFFAOYSA-N	0	0	166.184	0.381	10	30		ACEERN
Cc1noc(CNC[C@H](C)C#N)n1	38034601	169001612	/nfs/dbraw/zinc/00/16/12/169001612.db2.gz	PBYMKAGFFITNEO-ZCFIWIBFSA-N	0	0	180.211	0.627	10	30		ACEERN
Cc1noc(CN[C@H](C)C#N)n1	43515123	169002144	/nfs/dbraw/zinc/00/21/44/169002144.db2.gz	ZCUIYZPNYDVPLT-RXMQYKEDSA-N	0	0	166.184	0.380	10	30		ACEERN
Cc1noc2nc(N)c(C#N)cc12	82399513	169003148	/nfs/dbraw/zinc/00/31/48/169003148.db2.gz	PSTTTYZKEYPCAX-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
Cc1nonc1CS	23993717	169005605	/nfs/dbraw/zinc/00/56/05/169005605.db2.gz	IVMWTJJSPMORAH-UHFFFAOYSA-N	0	0	130.172	0.808	10	30		ACEERN
Cc1nsc(NC=N)c1C#N	75547217	169005620	/nfs/dbraw/zinc/00/56/20/169005620.db2.gz	NMSCDUJUFOTEIO-UHFFFAOYSA-N	0	0	166.209	0.942	10	30		ACEERN
Cc1nsc(NC(N)=O)c1C#N	336147317	169005623	/nfs/dbraw/zinc/00/56/23/169005623.db2.gz	SDRPISLCJLADNP-UHFFFAOYSA-N	0	0	182.208	0.814	10	30		ACEERN
Cc1nonc1CC#N	26439021	169005760	/nfs/dbraw/zinc/00/57/60/169005760.db2.gz	FPTPHNXSBXBQHK-UHFFFAOYSA-N	0	0	123.115	0.444	10	30		ACEERN
Cc1nsc(C#N)n1	82411473	169005806	/nfs/dbraw/zinc/00/58/06/169005806.db2.gz	ZQOFTBZFHUPVOR-UHFFFAOYSA-N	0	0	125.156	0.718	10	30		ACEERN
Cc1nsc(CC#N)n1	75526929	169005910	/nfs/dbraw/zinc/00/59/10/169005910.db2.gz	CVCSZMVINIXBSG-UHFFFAOYSA-N	0	0	139.183	0.913	10	30		ACEERN
Cc1nsc2nc(N)c(C#N)nc12	39115456	169006661	/nfs/dbraw/zinc/00/66/61/169006661.db2.gz	CFMWQYCWVXHWTN-UHFFFAOYSA-N	0	0	191.219	0.849	10	30		ACEERN
Cc1oc(CO)cc1C#N	75525380	169009162	/nfs/dbraw/zinc/00/91/62/169009162.db2.gz	CMYPSZPSVZCSDM-UHFFFAOYSA-N	0	0	137.138	0.952	10	30		ACEERN
Cc1oc(N)c(/C(N)=N/O)c1C	21954291	169009276	/nfs/dbraw/zinc/00/92/76/169009276.db2.gz	PKFKLLQHTFZJOU-UHFFFAOYSA-N	0	0	169.184	0.573	10	30		ACEERN
Cc1occc1C(=NN)NC1CC1	42036548	169009426	/nfs/dbraw/zinc/00/94/26/169009426.db2.gz	IUUKHRIQJYSBTD-UHFFFAOYSA-N	0	0	179.223	0.960	10	30		ACEERN
Cc1oc(N)c(C#N)c1C(N)=O	76192191	169009741	/nfs/dbraw/zinc/00/97/41/169009741.db2.gz	SMCJLMZFSUJBRU-UHFFFAOYSA-N	0	0	165.152	0.141	10	30		ACEERN
Cc1occc1C(N)=NN	42038464	169010009	/nfs/dbraw/zinc/01/00/09/169010009.db2.gz	CKMUONQUHMMVBE-UHFFFAOYSA-N	0	0	139.158	0.167	10	30		ACEERN
Cc1occc1C(=O)NC/C(N)=N\O	40371805	169010778	/nfs/dbraw/zinc/01/07/78/169010778.db2.gz	AOSWVECJQSJGPX-UHFFFAOYSA-N	0	0	197.194	0.064	10	30		ACEERN
Cc1oncc1C(=O)N(C)CCC#N	19833771	169012614	/nfs/dbraw/zinc/01/26/14/169012614.db2.gz	PNCRITGNXRCAFB-UHFFFAOYSA-N	0	0	193.206	0.969	10	30		ACEERN
Cc1oncc1C(=O)N(C)CC#N	45049171	169012781	/nfs/dbraw/zinc/01/27/81/169012781.db2.gz	XIFDWWMJWZLEBA-UHFFFAOYSA-N	0	0	179.179	0.579	10	30		ACEERN
Cc1oncc1C(=O)N[C@@H](C)C#N	40350369	169012849	/nfs/dbraw/zinc/01/28/49/169012849.db2.gz	UBAQQZYVFBELKR-YFKPBYRVSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1oncc1C(=O)NO	19483030	169012882	/nfs/dbraw/zinc/01/28/82/169012882.db2.gz	OKLLVROPQURVNB-UHFFFAOYSA-N	0	0	142.114	0.102	10	30		ACEERN
Cc1oncc1C(=O)N(C)[C@@H](C)C#N	45142692	169012976	/nfs/dbraw/zinc/01/29/76/169012976.db2.gz	DGYAGOYKBBOPMG-LURJTMIESA-N	0	0	193.206	0.967	10	30		ACEERN
Cc1onc2c1C(=O)C=CC2=O	137550836	169013089	/nfs/dbraw/zinc/01/30/89/169013089.db2.gz	JVFYCZXPHOYKHC-UHFFFAOYSA-N	0	0	163.132	0.918	10	30		ACEERN
Cc1oncc1C(=O)N[C@H](C)C#N	40350370	169013138	/nfs/dbraw/zinc/01/31/38/169013138.db2.gz	UBAQQZYVFBELKR-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1oncc1C(=O)N(C)[C@H](C)C#N	45142694	169013739	/nfs/dbraw/zinc/01/37/39/169013739.db2.gz	DGYAGOYKBBOPMG-ZCFIWIBFSA-N	0	0	193.206	0.967	10	30		ACEERN
Cc1oncc1C(=O)NCC#N	37714273	169013773	/nfs/dbraw/zinc/01/37/73/169013773.db2.gz	MEDOIYJSRITSIR-UHFFFAOYSA-N	0	0	165.152	0.236	10	30		ACEERN
C#CCCCN1C(=O)CCCC1=O	136271737	343978491	/nfs/dbraw/zinc/97/84/91/343978491.db2.gz	AGBKEZMQRDBCCW-UHFFFAOYSA-N	0	0	179.219	0.939	10	30		ACEERN
Cn1c(/C=N\O)[n+]([O-])c2ccccc21	100179408	169028723	/nfs/dbraw/zinc/02/87/23/169028723.db2.gz	MFAWJQQYDUCMAD-POHAHGRESA-N	0	0	191.190	0.620	10	30		ACEERN
Cn1c(=O)[nH]c2cc(C#N)ccc21	20159631	169029466	/nfs/dbraw/zinc/02/94/66/169029466.db2.gz	XRIWVHLOLANCMI-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
Cn1c(=O)n(CC=O)c2ccccc21	50130753	169029802	/nfs/dbraw/zinc/02/98/02/169029802.db2.gz	PGZNXLDCXJERFC-UHFFFAOYSA-N	0	0	190.202	0.539	10	30		ACEERN
Cn1c(=O)[nH]c2c(C#N)cccc21	90567878	169029835	/nfs/dbraw/zinc/02/98/35/169029835.db2.gz	VNOFRQZGPOCNBV-UHFFFAOYSA-N	0	0	173.175	0.738	10	30		ACEERN
Cn1c(=O)ccc2c(C#N)nccc21	26460241	169029905	/nfs/dbraw/zinc/02/99/05/169029905.db2.gz	ROZYKPXHSFUJEU-UHFFFAOYSA-N	0	0	185.186	0.805	10	30		ACEERN
Cn1c(C#N)nc(=O)c2ccccc21	75576827	169030429	/nfs/dbraw/zinc/03/04/29/169030429.db2.gz	GGXRSFLTCIYLDK-UHFFFAOYSA-N	0	0	185.186	0.805	10	30		ACEERN
Cn1c(C#N)nc2ccncc21	75543412	169030442	/nfs/dbraw/zinc/03/04/42/169030442.db2.gz	WZDHHENPEWUPJD-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
Cn1c(C#N)ccc1C(=O)NCCF	336261732	169030634	/nfs/dbraw/zinc/03/06/34/169030634.db2.gz	MCQQUKZZICOVTH-UHFFFAOYSA-N	0	0	195.197	0.596	10	30		ACEERN
Cn1c(C#N)nc2cnccc21	75543410	169030742	/nfs/dbraw/zinc/03/07/42/169030742.db2.gz	PEBYHUSUNGGTDJ-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
Cn1c(C#N)ccc1C(=O)NC1CC1	334668893	169030768	/nfs/dbraw/zinc/03/07/68/169030768.db2.gz	JNDVACKIKAHIAA-UHFFFAOYSA-N	0	0	189.218	0.789	10	30		ACEERN
Cn1c(C#N)ccc1C#N	75524028	169031088	/nfs/dbraw/zinc/03/10/88/169031088.db2.gz	MAGUPVNZMSWOEI-UHFFFAOYSA-N	0	0	131.138	0.768	10	30		ACEERN
Cn1c(C#N)nc(C(F)(F)F)c1N	82390698	169031099	/nfs/dbraw/zinc/03/10/99/169031099.db2.gz	GMVMYINRCSIPIJ-UHFFFAOYSA-N	0	0	190.128	0.893	10	30		ACEERN
Cn1c(C#N)nnc1-c1ccccn1	75847188	169031101	/nfs/dbraw/zinc/03/11/01/169031101.db2.gz	LMKDPYWSBIOBIJ-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cn1c(C#N)ccc1[N+](=O)[O-]	95761053	169031143	/nfs/dbraw/zinc/03/11/43/169031143.db2.gz	XQTJQMDEPQQDJX-UHFFFAOYSA-N	0	0	151.125	0.805	10	30		ACEERN
Cn1c(C#N)nnc1-c1cccnc1	75847187	169031145	/nfs/dbraw/zinc/03/11/45/169031145.db2.gz	QHVMUSUKUQYZAI-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cn1c(CC#N)cccc1=O	39059088	169031325	/nfs/dbraw/zinc/03/13/25/169031325.db2.gz	OJGCERPSACYRHE-UHFFFAOYSA-N	0	0	148.165	0.451	10	30		ACEERN
Cn1c(C#CCO)nc2ccccc21	45238343	169031352	/nfs/dbraw/zinc/03/13/52/169031352.db2.gz	KVWDZBGWEMWIJJ-UHFFFAOYSA-N	0	0	186.214	0.917	10	30		ACEERN
Cn1c(C#N)cnc1-c1ncc[nH]1	26974942	169031746	/nfs/dbraw/zinc/03/17/46/169031746.db2.gz	GDUYMLHKVWZSJE-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
Cn1c(C#N)nc2cccnc21	75847159	169031807	/nfs/dbraw/zinc/03/18/07/169031807.db2.gz	XHGPKJMTYQUKQD-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
Cn1c(C#N)nnc1-c1ccncc1	75847186	169031861	/nfs/dbraw/zinc/03/18/61/169031861.db2.gz	SDXZODPNSWUSGT-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cn1c(F)nc(C#N)c1C#N	34448386	169032112	/nfs/dbraw/zinc/03/21/12/169032112.db2.gz	LCXLAUOBTOUXFR-UHFFFAOYSA-N	0	0	150.116	0.303	10	30		ACEERN
Cn1c(Cl)nc(C#N)c1N	34179415	169032285	/nfs/dbraw/zinc/03/22/85/169032285.db2.gz	QGLAWWRJISJKQI-UHFFFAOYSA-N	0	0	156.576	0.527	10	30		ACEERN
Cn1c(CO)nc2cc(C#N)ccc21	75844655	169032721	/nfs/dbraw/zinc/03/27/21/169032721.db2.gz	RXSGUSGUHGRQRV-UHFFFAOYSA-N	0	0	187.202	0.937	10	30		ACEERN
Cn1c(Cl)nc2c1C(=O)C(=O)C=C2	95922647	169033373	/nfs/dbraw/zinc/03/33/73/169033373.db2.gz	MOLSNUWOMMQEEW-UHFFFAOYSA-N	0	0	196.593	0.852	10	30		ACEERN
Cn1c([N+](=O)[O-])cnc1/C=N/O	39295425	169034608	/nfs/dbraw/zinc/03/46/08/169034608.db2.gz	NPJJAFHYWCBWAL-FARCUNLSSA-N	0	0	170.128	0.136	10	30		ACEERN
Cn1c(N)nnc1SCC#N	8015133	169034667	/nfs/dbraw/zinc/03/46/67/169034667.db2.gz	BBXWNIKPVMYRFT-UHFFFAOYSA-N	0	0	169.213	0.013	10	30		ACEERN
Cn1c(N=[N+]=[N-])cc(=O)n(C)c1=O	22130429	169035049	/nfs/dbraw/zinc/03/50/49/169035049.db2.gz	MYAKTIILPYPPQP-UHFFFAOYSA-N	0	0	181.155	0.026	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)NC1CC1	334780825	169035911	/nfs/dbraw/zinc/03/59/11/169035911.db2.gz	AINBATCMPQDIRF-UHFFFAOYSA-N	0	0	189.218	0.789	10	30		ACEERN
Cn1cc(C#N)nc1-c1ncc[nH]1	26969575	169036220	/nfs/dbraw/zinc/03/62/20/169036220.db2.gz	VSQGZQQACMAMOX-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)NCC#N	336165393	169036422	/nfs/dbraw/zinc/03/64/22/169036422.db2.gz	ZAYBNIHMVISQEV-UHFFFAOYSA-N	0	0	188.190	0.150	10	30		ACEERN
Cn1cc(C(=NN)NC(C)(C)C)cn1	42036832	169036552	/nfs/dbraw/zinc/03/65/52/169036552.db2.gz	BDBIZNMRMBHGKD-UHFFFAOYSA-N	0	0	195.270	0.429	10	30		ACEERN
Cn1cc(C(=O)CC#N)cn1	9355851	169036604	/nfs/dbraw/zinc/03/66/04/169036604.db2.gz	ZGBSDAKNIGPPKR-UHFFFAOYSA-N	0	0	149.153	0.516	10	30		ACEERN
Cn1cc(C#N)c2c(N)ncnc21	3617672	169036606	/nfs/dbraw/zinc/03/66/06/169036606.db2.gz	VFOASXSAIQCSMN-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
Cn1cc(C#N)cc1C#N	75524027	169036650	/nfs/dbraw/zinc/03/66/50/169036650.db2.gz	CURNDZJMOCRTNA-UHFFFAOYSA-N	0	0	131.138	0.768	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)NCCF	334771076	169036728	/nfs/dbraw/zinc/03/67/28/169036728.db2.gz	NDXSXYHAMVWUNP-UHFFFAOYSA-N	0	0	195.197	0.596	10	30		ACEERN
Cn1cc(C#N)cc1C=O	39275159	169036934	/nfs/dbraw/zinc/03/69/34/169036934.db2.gz	VVLNIBBMYWUBRU-UHFFFAOYSA-N	0	0	134.138	0.709	10	30		ACEERN
Cn1cc(C(=O)NC(C)(C)C#N)cn1	40221432	169037048	/nfs/dbraw/zinc/03/70/48/169037048.db2.gz	YFPQVSNAAYNQPC-UHFFFAOYSA-N	0	0	192.222	0.452	10	30		ACEERN
Cn1cc(C(=O)CCC#N)cn1	36303479	169037147	/nfs/dbraw/zinc/03/71/47/169037147.db2.gz	HWMHJVCPOMQKOR-UHFFFAOYSA-N	0	0	163.180	0.907	10	30		ACEERN
Cn1cc(C#N)c2cncnc21	83269187	169037289	/nfs/dbraw/zinc/03/72/89/169037289.db2.gz	SHFXYSVYKZSOAK-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
Cn1cc(C=NO)cn1	242677020	169038303	/nfs/dbraw/zinc/03/83/03/169038303.db2.gz	SVDVQHCSIMBKOC-UHFFFAOYSA-N	0	0	125.131	0.228	10	30		ACEERN
Cn1cc(CNCC#N)cn1	41054970	169038924	/nfs/dbraw/zinc/03/89/24/169038924.db2.gz	NIUGQYLCRYSFBI-UHFFFAOYSA-N	0	0	150.185	0.033	10	30		ACEERN
Cn1cc(N)cc1C(=O)OCC#N	41048028	169039431	/nfs/dbraw/zinc/03/94/31/169039431.db2.gz	BVWHMIZFASCKAK-UHFFFAOYSA-N	0	0	179.179	0.288	10	30		ACEERN
Cn1cc(N)cc1C(=O)NCCC#N	34161597	169039545	/nfs/dbraw/zinc/03/95/45/169039545.db2.gz	IYEVFPGJVJXRJO-UHFFFAOYSA-N	0	0	192.222	0.251	10	30		ACEERN
Cn1cc(Cl)nc1C#N	75528314	169039548	/nfs/dbraw/zinc/03/95/48/169039548.db2.gz	XPCTXLFYQRJFDJ-UHFFFAOYSA-N	0	0	141.561	0.945	10	30		ACEERN
Cn1cc(Cl)c(/C(N)=N\O)n1	40176355	169040591	/nfs/dbraw/zinc/04/05/91/169040591.db2.gz	DATUSFUFDYNFNE-UHFFFAOYSA-N	0	0	174.591	0.168	10	30		ACEERN
Cn1cc(SC[C@@](C)(N)C#N)cn1	45220812	169041131	/nfs/dbraw/zinc/04/11/31/169041131.db2.gz	FUCCXJQMOXOUBX-QMMMGPOBSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1cc(SCC[C@H](N)C#N)cn1	62457616	169041177	/nfs/dbraw/zinc/04/11/77/169041177.db2.gz	XZPKBMVMKYLLHS-ZETCQYMHSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1cc([C@H](C#N)NCC2CC2)cn1	37946945	169041188	/nfs/dbraw/zinc/04/11/88/169041188.db2.gz	MWVBXENHHTWZBX-JTQLQIEISA-N	0	0	190.250	0.984	10	30		ACEERN
Cn1cc([C@H](C#N)NC2CC2)cn1	36924772	169041278	/nfs/dbraw/zinc/04/12/78/169041278.db2.gz	BTRVOESXOLJAJU-VIFPVBQESA-N	0	0	176.223	0.737	10	30		ACEERN
Cn1cc(SC/C(N)=N\O)cn1	42406179	169041286	/nfs/dbraw/zinc/04/12/86/169041286.db2.gz	XCVGETIZVYQGFH-UHFFFAOYSA-N	0	0	186.240	0.259	10	30		ACEERN
Cn1cc(SCC[C@@H](N)C#N)cn1	62457619	169041295	/nfs/dbraw/zinc/04/12/95/169041295.db2.gz	XZPKBMVMKYLLHS-SSDOTTSWSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1cc(SCC=O)cn1	43804006	169041521	/nfs/dbraw/zinc/04/15/21/169041521.db2.gz	AINOLHNFIUFFPQ-UHFFFAOYSA-N	0	0	156.210	0.711	10	30		ACEERN
Cn1cc(SC[C@H]2CO2)cn1	42406247	169041597	/nfs/dbraw/zinc/04/15/97/169041597.db2.gz	JJCIKHOHRNZDBK-ZCFIWIBFSA-N	0	0	170.237	0.911	10	30		ACEERN
Cn1cc(SC[C@@H](N)C#N)cn1	45366971	169041602	/nfs/dbraw/zinc/04/16/02/169041602.db2.gz	KCSMWAWAKRVGBQ-LURJTMIESA-N	0	0	182.252	0.363	10	30		ACEERN
Cn1cc(SC[C@H](N)C#N)cn1	45366968	169041762	/nfs/dbraw/zinc/04/17/62/169041762.db2.gz	KCSMWAWAKRVGBQ-ZCFIWIBFSA-N	0	0	182.252	0.363	10	30		ACEERN
Cn1cc(SC[C@@H]2CO2)cn1	42406245	169041871	/nfs/dbraw/zinc/04/18/71/169041871.db2.gz	JJCIKHOHRNZDBK-LURJTMIESA-N	0	0	170.237	0.911	10	30		ACEERN
Cn1cc(SC[C@](C)(N)C#N)cn1	45220815	169042412	/nfs/dbraw/zinc/04/24/12/169042412.db2.gz	FUCCXJQMOXOUBX-MRVPVSSYSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1cc([C@@H](C#N)NCC2CC2)cn1	37946944	169042430	/nfs/dbraw/zinc/04/24/30/169042430.db2.gz	MWVBXENHHTWZBX-SNVBAGLBSA-N	0	0	190.250	0.984	10	30		ACEERN
Cn1cc([C@@H](C#N)NC2CC2)cn1	36924771	169042540	/nfs/dbraw/zinc/04/25/40/169042540.db2.gz	BTRVOESXOLJAJU-SECBINFHSA-N	0	0	176.223	0.737	10	30		ACEERN
Cn1cc2c(c1)C(=O)C=CC2=O	196246590	169043935	/nfs/dbraw/zinc/04/39/35/169043935.db2.gz	LLQVBRAPPFXECE-UHFFFAOYSA-N	0	0	161.160	0.960	10	30		ACEERN
Cn1ccc(C#N)c1N	39073477	169044253	/nfs/dbraw/zinc/04/42/53/169044253.db2.gz	QQMCKSSZZRASBG-UHFFFAOYSA-N	0	0	121.143	0.479	10	30		ACEERN
Cn1ccc(CC(=O)NCC#N)c1	82529418	169044666	/nfs/dbraw/zinc/04/46/66/169044666.db2.gz	NMQJFAGYMCHMEL-UHFFFAOYSA-N	0	0	177.207	0.207	10	30		ACEERN
Cn1ccc(C(=O)NCCC#N)c1	306330604	169045698	/nfs/dbraw/zinc/04/56/98/169045698.db2.gz	CFXPLGSPUKZGPP-UHFFFAOYSA-N	0	0	177.207	0.669	10	30		ACEERN
Cn1ccc(Cl)c(C#N)c1=O	34236749	169046934	/nfs/dbraw/zinc/04/69/34/169046934.db2.gz	MIVUTDCLGJCDAY-UHFFFAOYSA-N	0	0	168.583	0.910	10	30		ACEERN
Cn1ccc(Cn2cc(C#N)cn2)n1	307031939	169047214	/nfs/dbraw/zinc/04/72/14/169047214.db2.gz	RAZKFEFAHCWRHJ-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
Cn1cccc(C#N)c1=N	39078007	169047425	/nfs/dbraw/zinc/04/74/25/169047425.db2.gz	CEJLSRHUOZLXSE-UHFFFAOYSA-N	0	0	133.154	0.376	10	30		ACEERN
Cn1cccc1CN=NC(N)=S	38196079	169047936	/nfs/dbraw/zinc/04/79/36/169047936.db2.gz	SUSIQENTYZSKAW-UITAMQMPSA-N	0	0	182.252	0.604	10	30		ACEERN
Cn1cccc1/C=C/C(=O)NO	45257260	169048514	/nfs/dbraw/zinc/04/85/14/169048514.db2.gz	GKQWZKRNDXGPEF-SNAWJCMRSA-N	0	0	166.180	0.544	10	30		ACEERN
Cn1ccnc1N1CCC(=NO)CC1	50605566	169052002	/nfs/dbraw/zinc/05/20/02/169052002.db2.gz	TVEXLXRQMJXCGB-UHFFFAOYSA-N	0	0	194.238	0.851	10	30		ACEERN
Cn1ccnc1-c1ncc(C#N)n1C	26984109	169052099	/nfs/dbraw/zinc/05/20/99/169052099.db2.gz	XVHJDBBVBLSYET-UHFFFAOYSA-N	0	0	187.206	0.692	10	30		ACEERN
Cn1ccnc1CCNCC#N	45134569	169052222	/nfs/dbraw/zinc/05/22/22/169052222.db2.gz	JKNYZWIPENOQAK-UHFFFAOYSA-N	0	0	164.212	0.076	10	30		ACEERN
Cn1ccnc1CNCCC#N	49856663	169052467	/nfs/dbraw/zinc/05/24/67/169052467.db2.gz	PLSTYAKUXKFLOX-UHFFFAOYSA-N	0	0	164.212	0.423	10	30		ACEERN
Cn1ccnc1CC(C#N)C#N	39081367	169052740	/nfs/dbraw/zinc/05/27/40/169052740.db2.gz	CXBSAGRFCVZQHE-UHFFFAOYSA-N	0	0	160.180	0.626	10	30		ACEERN
Cn1ccnc1-c1nc(C#N)c[nH]1	101474917	169052849	/nfs/dbraw/zinc/05/28/49/169052849.db2.gz	YDLQKTAWHIWHPZ-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
Cn1ccnc1SC[C@@H]1CO1	19863780	169053278	/nfs/dbraw/zinc/05/32/78/169053278.db2.gz	JXGJNJYGVPHMNW-LURJTMIESA-N	0	0	170.237	0.911	10	30		ACEERN
Cn1ccnc1SC[C@@H](N)C#N	45333789	169053670	/nfs/dbraw/zinc/05/36/70/169053670.db2.gz	GQLZOULKAHXQRF-LURJTMIESA-N	0	0	182.252	0.363	10	30		ACEERN
Cn1ccnc1SC[C@H]1CO1	19863783	169053789	/nfs/dbraw/zinc/05/37/89/169053789.db2.gz	JXGJNJYGVPHMNW-ZCFIWIBFSA-N	0	0	170.237	0.911	10	30		ACEERN
Cn1ccnc1SC[C@@](C)(N)C#N	45217448	169054039	/nfs/dbraw/zinc/05/40/39/169054039.db2.gz	GKWCUWJJSYDGFS-QMMMGPOBSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1ccnc1SC[C@](C)(N)C#N	45217451	169054055	/nfs/dbraw/zinc/05/40/55/169054055.db2.gz	GKWCUWJJSYDGFS-MRVPVSSYSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1ccnc1SCC[C@H](N)C#N	62452981	169054193	/nfs/dbraw/zinc/05/41/93/169054193.db2.gz	HIPIOFLVZLNMFU-ZETCQYMHSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1ccnc1SC[C@H](N)C#N	45333788	169054232	/nfs/dbraw/zinc/05/42/32/169054232.db2.gz	GQLZOULKAHXQRF-ZCFIWIBFSA-N	0	0	182.252	0.363	10	30		ACEERN
Cn1cnc(-n2oo2)c1C#N	1036971	169054286	/nfs/dbraw/zinc/05/42/86/169054286.db2.gz	IFWXLISWBOKWJX-UHFFFAOYSA-N	0	0	152.113	0.268	10	30		ACEERN
Cn1ccnc1SCC[C@@H](N)C#N	62452983	169054641	/nfs/dbraw/zinc/05/46/41/169054641.db2.gz	HIPIOFLVZLNMFU-SSDOTTSWSA-N	0	0	196.279	0.753	10	30		ACEERN
Cn1ccnc1SCC=O	43803907	169054649	/nfs/dbraw/zinc/05/46/49/169054649.db2.gz	UQGWIXXKGJTKRW-UHFFFAOYSA-N	0	0	156.210	0.711	10	30		ACEERN
Cn1ccnc1SC/C(N)=N/O	19847706	169054709	/nfs/dbraw/zinc/05/47/09/169054709.db2.gz	XQKFESDQGXOFLY-UHFFFAOYSA-N	0	0	186.240	0.259	10	30		ACEERN
Cn1cnc(N=[N+]=[N-])n1	39209320	169055125	/nfs/dbraw/zinc/05/51/25/169055125.db2.gz	IGNDAXMAFOVNIC-UHFFFAOYSA-N	0	0	124.107	0.757	10	30		ACEERN
Cn1cnc2cc(/C(N)=N/O)ccc21	20159606	169055454	/nfs/dbraw/zinc/05/54/54/169055454.db2.gz	UZYHMUVHBUUWJS-UHFFFAOYSA-N	0	0	190.206	0.668	10	30		ACEERN
Cn1cnc(CCC=O)c1	39078404	169055552	/nfs/dbraw/zinc/05/55/52/169055552.db2.gz	HSAMMWWFLGTOES-UHFFFAOYSA-N	0	0	138.170	0.552	10	30		ACEERN
Cn1cnc([N+](=O)[O-])c1SCC#N	33884028	169055662	/nfs/dbraw/zinc/05/56/62/169055662.db2.gz	QXEAKCLPSIRBIW-UHFFFAOYSA-N	0	0	198.207	0.944	10	30		ACEERN
Cn1cnc2c1C(=O)C=CC2=O	13440018	169055954	/nfs/dbraw/zinc/05/59/54/169055954.db2.gz	PFAIYIKEIPOPRK-UHFFFAOYSA-N	0	0	162.148	0.355	10	30		ACEERN
Cn1cnc([N+](=O)[O-])c1CC#N	57346862	169056360	/nfs/dbraw/zinc/05/63/60/169056360.db2.gz	ZMIYSYYLOCDGKF-UHFFFAOYSA-N	0	0	166.140	0.394	10	30		ACEERN
Cn1cnc(CC=O)c1	895896	169056698	/nfs/dbraw/zinc/05/66/98/169056698.db2.gz	GCQHUBANENYTLB-UHFFFAOYSA-N	0	0	124.143	0.162	10	30	endogenous,in-man	ACEERN
Cn1cncc1C=NO	252370114	169057477	/nfs/dbraw/zinc/05/74/77/169057477.db2.gz	QQRRNIGCGJGYHL-UHFFFAOYSA-N	0	0	125.131	0.228	10	30		ACEERN
Cn1cncc1CCC=O	39078373	169057720	/nfs/dbraw/zinc/05/77/20/169057720.db2.gz	YQAHTAUSODKMJP-UHFFFAOYSA-N	0	0	138.170	0.552	10	30		ACEERN
Cn1cncc1CC(C#N)C#N	39081365	169058405	/nfs/dbraw/zinc/05/84/05/169058405.db2.gz	BLHJSSKNTFKYCQ-UHFFFAOYSA-N	0	0	160.180	0.626	10	30		ACEERN
Cn1cncc1Cn1cc(C#N)cn1	306327153	169058778	/nfs/dbraw/zinc/05/87/78/169058778.db2.gz	JLUHDJRDEXRTOY-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
Cn1cncc1/C=N\O	13957014	169058838	/nfs/dbraw/zinc/05/88/38/169058838.db2.gz	QQRRNIGCGJGYHL-CLTKARDFSA-N	0	0	125.131	0.228	10	30		ACEERN
Cn1cnnc1SCC=O	43803952	169059097	/nfs/dbraw/zinc/05/90/97/169059097.db2.gz	KELUONWSEDJXEO-UHFFFAOYSA-N	0	0	157.198	0.106	10	30		ACEERN
Cn1nc(C#N)c2c1CCC2	32005550	169059341	/nfs/dbraw/zinc/05/93/41/169059341.db2.gz	SOMNHDKTFHQASQ-UHFFFAOYSA-N	0	0	147.181	0.780	10	30		ACEERN
Cn1cnnc1SC[C@@](C)(N)C#N	45218813	169059861	/nfs/dbraw/zinc/05/98/61/169059861.db2.gz	NJSDZOJTYSXGBP-ZETCQYMHSA-N	0	0	197.267	0.148	10	30		ACEERN
Cn1cnnc1SCC[C@H](N)C#N	62455000	169059880	/nfs/dbraw/zinc/05/98/80/169059880.db2.gz	YVTRGTRMMQGHAX-LURJTMIESA-N	0	0	197.267	0.148	10	30		ACEERN
Cn1cnnc1CNCCCC#N	50418116	169059951	/nfs/dbraw/zinc/05/99/51/169059951.db2.gz	MWUQSCPQORRHRD-UHFFFAOYSA-N	0	0	179.227	0.208	10	30		ACEERN
Cn1cnnc1SC[C@](C)(N)C#N	45218814	169059987	/nfs/dbraw/zinc/05/99/87/169059987.db2.gz	NJSDZOJTYSXGBP-SSDOTTSWSA-N	0	0	197.267	0.148	10	30		ACEERN
Cn1cnnc1SCC[C@@H](N)C#N	62455003	169060058	/nfs/dbraw/zinc/06/00/58/169060058.db2.gz	YVTRGTRMMQGHAX-ZCFIWIBFSA-N	0	0	197.267	0.148	10	30		ACEERN
Cn1nc(C#N)c2c1CCCC2=O	82824104	169060230	/nfs/dbraw/zinc/06/02/30/169060230.db2.gz	YBIGRBJQINNVED-UHFFFAOYSA-N	0	0	175.191	0.811	10	30		ACEERN
Cn1cnnc1C1=CC(=O)CCC1	75865015	169060426	/nfs/dbraw/zinc/06/04/26/169060426.db2.gz	ZSMRSEMQQVOPDC-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
Cn1nc(N)c2cc(C#N)c(N)nc21	16998034	169061435	/nfs/dbraw/zinc/06/14/35/169061435.db2.gz	UADYXCCWXCCSER-UHFFFAOYSA-N	0	0	188.194	0.004	10	30		ACEERN
Cn1ncc(C#N)c1-c1cc(N)n[nH]1	75880194	169062933	/nfs/dbraw/zinc/06/29/33/169062933.db2.gz	AHNXAFBRYHOJJP-UHFFFAOYSA-N	0	0	188.194	0.264	10	30		ACEERN
Cn1ncc(C#N)c1C(C)(C)O	75846108	169062951	/nfs/dbraw/zinc/06/29/51/169062951.db2.gz	VKIXOQAFMXLFAP-UHFFFAOYSA-N	0	0	165.196	0.519	10	30		ACEERN
Cn1ncc(C#N)c1NC(=O)CC#N	83341425	169063252	/nfs/dbraw/zinc/06/32/52/169063252.db2.gz	UKFQXQHPKAAPPD-UHFFFAOYSA-N	0	0	189.178	0.144	10	30		ACEERN
Cn1nc([C@H]2CCCO2)c(C#N)c1N	39955431	169063393	/nfs/dbraw/zinc/06/33/93/169063393.db2.gz	XNFLTPRMSUSGOW-SSDOTTSWSA-N	0	0	192.222	0.725	10	30		ACEERN
Cn1ncc(C#N)c1C#N	19053521	169063529	/nfs/dbraw/zinc/06/35/29/169063529.db2.gz	PPBGFHCSIBJABU-UHFFFAOYSA-N	0	0	132.126	0.163	10	30		ACEERN
Cn1nc([C@@H]2CCCO2)c(C#N)c1N	39955429	169063924	/nfs/dbraw/zinc/06/39/24/169063924.db2.gz	XNFLTPRMSUSGOW-ZETCQYMHSA-N	0	0	192.222	0.725	10	30		ACEERN
Cn1ncc2cc(C#N)c(=O)[nH]c21	82399516	169064833	/nfs/dbraw/zinc/06/48/33/169064833.db2.gz	NALGVPOHKKMJDK-UHFFFAOYSA-N	0	0	174.163	0.133	10	30		ACEERN
Cn1ncc2cc(C#N)c(N)nc21	75563358	169064870	/nfs/dbraw/zinc/06/48/70/169064870.db2.gz	SVAPZYQVBSHLKV-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
Cn1nccc1-c1nc(CC#N)no1	73641363	169066739	/nfs/dbraw/zinc/06/67/39/169066739.db2.gz	SWQZFWHCGICISW-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
Cn1nnc(C#N)c1-c1cccnc1	62298569	169067101	/nfs/dbraw/zinc/06/71/01/169067101.db2.gz	KYCDIBXSOFKDGQ-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cn1nnc(C#N)c1C(F)(F)F	62298738	169067770	/nfs/dbraw/zinc/06/77/70/169067770.db2.gz	CKBFWUNNLNJAIO-UHFFFAOYSA-N	0	0	176.101	0.706	10	30		ACEERN
Cn1nnc(C#N)c1C(C)(C)C	62298162	169067826	/nfs/dbraw/zinc/06/78/26/169067826.db2.gz	PASIJUFYDUQZSA-UHFFFAOYSA-N	0	0	164.212	0.984	10	30		ACEERN
Cn1nnc(C#N)c1[C@@H]1CCCO1	62298198	169067884	/nfs/dbraw/zinc/06/78/84/169067884.db2.gz	CCGXFZSKZYGAHZ-ZETCQYMHSA-N	0	0	178.195	0.538	10	30		ACEERN
Cn1nnc(C#N)c1-c1ccncc1	62298578	169068012	/nfs/dbraw/zinc/06/80/12/169068012.db2.gz	VBWULWJKVQSMHF-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Cn1nnc(C#N)c1C1CC1	62298172	169068036	/nfs/dbraw/zinc/06/80/36/169068036.db2.gz	PVBOSFYBSDELCD-UHFFFAOYSA-N	0	0	148.169	0.564	10	30		ACEERN
Cn1ncnc1N=[N+]=[N-]	39209321	169068276	/nfs/dbraw/zinc/06/82/76/169068276.db2.gz	MRUYQHSOQXWOMN-UHFFFAOYSA-N	0	0	124.107	0.757	10	30		ACEERN
Cn1nnc(C#N)c1[C@H]1CCCO1	62298201	169068294	/nfs/dbraw/zinc/06/82/94/169068294.db2.gz	CCGXFZSKZYGAHZ-SSDOTTSWSA-N	0	0	178.195	0.538	10	30		ACEERN
Cn1nnc(C#N)c1-c1ccco1	62298213	169068531	/nfs/dbraw/zinc/06/85/31/169068531.db2.gz	XLNWUTYRMTXEFG-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
Cn1nnc(C#N)c1C1CCC1	62298847	169068641	/nfs/dbraw/zinc/06/86/41/169068641.db2.gz	QBQFPXBABQXPLD-UHFFFAOYSA-N	0	0	162.196	0.954	10	30		ACEERN
Cn1nncc1N=[N+]=[N-]	299805213	169069415	/nfs/dbraw/zinc/06/94/15/169069415.db2.gz	CWWQVJPYBSSFLP-UHFFFAOYSA-N	0	0	124.107	0.757	10	30		ACEERN
Cn1nnc2cc(/C(N)=N/O)ccc21	20159622	169069659	/nfs/dbraw/zinc/06/96/59/169069659.db2.gz	ZTXSMLAZDHIULK-UHFFFAOYSA-N	0	0	191.194	0.063	10	30		ACEERN
Cn1nnnc1SCCCC#N	19847545	169070388	/nfs/dbraw/zinc/07/03/88/169070388.db2.gz	ADLFSZCIHQJYDV-UHFFFAOYSA-N	0	0	183.240	0.606	10	30		ACEERN
FC1(F)CO1	146100976	169075978	/nfs/dbraw/zinc/07/59/78/169075978.db2.gz	ISBGUXAPKYJNKB-UHFFFAOYSA-N	0	0	80.033	0.609	10	30		ACEERN
N#CNC(=N)n1cccc1	39078101	169090928	/nfs/dbraw/zinc/09/09/28/169090928.db2.gz	PRAXOLUUMVHOGK-UHFFFAOYSA-N	0	0	134.142	0.132	10	30		ACEERN
N#C/N=C1/SCCN1C#N	39080348	169091369	/nfs/dbraw/zinc/09/13/69/169091369.db2.gz	JRBSIHLDYTYJFD-VMPITWQZSA-N	0	0	152.182	0.353	10	30		ACEERN
N#CC#CC#CC#CC#N	49588412	169091384	/nfs/dbraw/zinc/09/13/84/169091384.db2.gz	PDLGZOVXXBZFJK-UHFFFAOYSA-N	0	0	124.102	0.044	10	30		ACEERN
N#CNC(=O)n1ccnc1	39063572	169091613	/nfs/dbraw/zinc/09/16/13/169091613.db2.gz	WROOIYCKSLAHDA-UHFFFAOYSA-N	0	0	136.114	0.126	10	30		ACEERN
N#CCC(=O)N1C[C@@H]2CC[C@H]1C2	42326138	169092266	/nfs/dbraw/zinc/09/22/66/169092266.db2.gz	PJKXMGVOBPVCDC-SFYZADRCSA-N	0	0	164.208	0.911	10	30		ACEERN
N#CCC(=O)N1CC=CCC1	39305486	169092268	/nfs/dbraw/zinc/09/22/68/169092268.db2.gz	DAHVPMMPRYUIGM-UHFFFAOYSA-N	0	0	150.181	0.689	10	30		ACEERN
N#CCC(=O)NC1CCC(O)CC1	19802244	169092270	/nfs/dbraw/zinc/09/22/70/169092270.db2.gz	ARAZJLPYHLWVEU-UHFFFAOYSA-N	0	0	182.223	0.320	10	30		ACEERN
N#CCC(=O)NC(=O)NCC1CC1	8586162	169092339	/nfs/dbraw/zinc/09/23/39/169092339.db2.gz	GZZDADLJDSYRSJ-UHFFFAOYSA-N	0	0	181.195	0.136	10	30		ACEERN
N#Cc1ccc[nH]1	75759752	169092342	/nfs/dbraw/zinc/09/23/42/169092342.db2.gz	FXLDJXAXQYYCNQ-UHFFFAOYSA-N	0	0	92.101	0.868	10	30		ACEERN
N#CCC(=O)N1C[C@H]2CC[C@@H]1C2	42326142	169092737	/nfs/dbraw/zinc/09/27/37/169092737.db2.gz	PJKXMGVOBPVCDC-JGVFFNPUSA-N	0	0	164.208	0.911	10	30		ACEERN
N#CC1CCN(N)CC1	72231482	169092848	/nfs/dbraw/zinc/09/28/48/169092848.db2.gz	TXBBALBLHHBBHB-UHFFFAOYSA-N	0	0	125.175	0.096	10	30		ACEERN
N#CC1CCC(C(N)=O)CC1	13538951	169093104	/nfs/dbraw/zinc/09/31/04/169093104.db2.gz	CNJKDSZYFGSKDG-UHFFFAOYSA-N	0	0	152.197	0.802	10	30		ACEERN
N#CC=C(N)N1CCOCC1	104729869	169093106	/nfs/dbraw/zinc/09/31/06/169093106.db2.gz	BDXZMVISPNPPSP-UHFFFAOYSA-N	0	0	153.185	0.210	10	30		ACEERN
N#CCC(=O)NC(=O)N1CCCC1	75570543	169093135	/nfs/dbraw/zinc/09/31/35/169093135.db2.gz	LZFUUGHAWPDNSP-UHFFFAOYSA-N	0	0	181.195	0.232	10	30		ACEERN
N#CCC(=O)N(CCO)C1CCCC1	44414905	169093345	/nfs/dbraw/zinc/09/33/45/169093345.db2.gz	HHCJQJUAMFHPEI-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
N#CCC(=O)N1CCN(C2CC2)CC1	44384143	169093397	/nfs/dbraw/zinc/09/33/97/169093397.db2.gz	AVIHSBUBZIFPFY-UHFFFAOYSA-N	0	0	193.250	0.207	10	30		ACEERN
N#CCCCON	34202064	169093901	/nfs/dbraw/zinc/09/39/01/169093901.db2.gz	DFEPPZJIIBICKG-UHFFFAOYSA-N	0	0	100.121	0.180	10	30		ACEERN
N#CCC[C@H]1OCC[C@@H]1C=O	75539979	169094607	/nfs/dbraw/zinc/09/46/07/169094607.db2.gz	PMAVCISOESXWAL-HTQZYQBOSA-N	0	0	153.181	0.894	10	30		ACEERN
N#CCC[C@@H]1OCC[C@H]1C=O	75539976	169094655	/nfs/dbraw/zinc/09/46/55/169094655.db2.gz	PMAVCISOESXWAL-YUMQZZPRSA-N	0	0	153.181	0.894	10	30		ACEERN
N#CCCn1nc2ccccn2c1=O	19477559	169094659	/nfs/dbraw/zinc/09/46/59/169094659.db2.gz	WWOBKLABVBVQGW-UHFFFAOYSA-N	0	0	188.190	0.410	10	30		ACEERN
N#CCN(CC#N)c1ccc(C#N)cn1	19516358	169094731	/nfs/dbraw/zinc/09/47/31/169094731.db2.gz	AYKDKQJEDZBXEZ-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
N#CCCn1cnc(N)c1	39078244	169094734	/nfs/dbraw/zinc/09/47/34/169094734.db2.gz	HZURCZYYVNESLQ-UHFFFAOYSA-N	0	0	136.158	0.379	10	30		ACEERN
N#CCCSc1nc[nH]n1	19847558	169094815	/nfs/dbraw/zinc/09/48/15/169094815.db2.gz	ICLCSUIDLYNZPK-UHFFFAOYSA-N	0	0	154.198	0.810	10	30		ACEERN
N#CCCn1cc(F)ccc1=O	57835569	169094827	/nfs/dbraw/zinc/09/48/27/169094827.db2.gz	AEABTYYNRBOGKQ-UHFFFAOYSA-N	0	0	166.155	0.901	10	30		ACEERN
N#CCCn1cnc(C=O)c1	39061805	169094851	/nfs/dbraw/zinc/09/48/51/169094851.db2.gz	UGECDDYWMDBBRH-UHFFFAOYSA-N	0	0	149.153	0.609	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCCCC1=O	50132458	169094861	/nfs/dbraw/zinc/09/48/61/169094861.db2.gz	GVHPUARNLNBXBB-VIFPVBQESA-N	0	0	191.234	0.847	10	30		ACEERN
N#CCCN1CN=NC1=S	39080528	169094868	/nfs/dbraw/zinc/09/48/68/169094868.db2.gz	JWBQBOJPEUPSBH-UHFFFAOYSA-N	0	0	154.198	0.480	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCCC1=O	50132464	169094886	/nfs/dbraw/zinc/09/48/86/169094886.db2.gz	HXFCQKBILUZTDK-MRVPVSSYSA-N	0	0	177.207	0.457	10	30		ACEERN
N#CCC[C@H]1OCC[C@H]1C=O	39062450	169094978	/nfs/dbraw/zinc/09/49/78/169094978.db2.gz	PMAVCISOESXWAL-JGVFFNPUSA-N	0	0	153.181	0.894	10	30		ACEERN
N#CCN(CC#N)c1cc(C#N)ccn1	19504921	169095071	/nfs/dbraw/zinc/09/50/71/169095071.db2.gz	OYSHRTGJFXKGLN-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
N#CCN(CC#N)N=O	5178405	169095087	/nfs/dbraw/zinc/09/50/87/169095087.db2.gz	KQKDJPIPZMNIDQ-UHFFFAOYSA-N	0	0	124.103	0.017	10	30		ACEERN
N#CCCn1cc(C#N)c(N)n1	39135599	169095093	/nfs/dbraw/zinc/09/50/93/169095093.db2.gz	RZPNKDIZRHZTLT-UHFFFAOYSA-N	0	0	161.168	0.251	10	30		ACEERN
N#CCCn1ncn(N)c1=S	44549370	169095126	/nfs/dbraw/zinc/09/51/26/169095126.db2.gz	LKKHBXAKVIKHCE-UHFFFAOYSA-N	0	0	169.213	0.042	10	30		ACEERN
N#CCN(CC#N)c1ccc(N)cn1	19394045	169095133	/nfs/dbraw/zinc/09/51/33/169095133.db2.gz	YYWTWJDSZLDFOS-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCC[C@H]1O	37693547	169095153	/nfs/dbraw/zinc/09/51/53/169095153.db2.gz	OMOGTEDWQLCMBU-RKDXNWHRSA-N	0	0	179.223	0.249	10	30		ACEERN
N#CCCn1nccc1N	26545198	169095167	/nfs/dbraw/zinc/09/51/67/169095167.db2.gz	ARUQINRQRGEACS-UHFFFAOYSA-N	0	0	136.158	0.379	10	30		ACEERN
N#CCCn1cc(F)cn1	299889973	169095224	/nfs/dbraw/zinc/09/52/24/169095224.db2.gz	RTLBIETZJZWNIB-UHFFFAOYSA-N	0	0	139.133	0.936	10	30		ACEERN
N#CCCc1cccc[n+]1[O-]	39050274	169095242	/nfs/dbraw/zinc/09/52/42/169095242.db2.gz	WTZXGDLJXPRDBO-UHFFFAOYSA-N	0	0	148.165	0.776	10	30		ACEERN
N#CCN(CC#N)CCCCCO	51019701	169095250	/nfs/dbraw/zinc/09/52/50/169095250.db2.gz	RQHDQCYNEFRBLB-UHFFFAOYSA-N	0	0	181.239	0.498	10	30		ACEERN
N#CCCc1cc[n+]([O-])cc1	39050272	169095305	/nfs/dbraw/zinc/09/53/05/169095305.db2.gz	XYEZBLIBMBWWLJ-UHFFFAOYSA-N	0	0	148.165	0.776	10	30		ACEERN
N#CCCn1c(CO)c[nH]c1=S	5066387	169095368	/nfs/dbraw/zinc/09/53/68/169095368.db2.gz	JYPGWIDZGPZIEC-UHFFFAOYSA-N	0	0	183.236	0.578	10	30		ACEERN
N#CCCn1ncc2c(N)ncnc21	62366936	169095388	/nfs/dbraw/zinc/09/53/88/169095388.db2.gz	DZYBACAXVFFAAO-UHFFFAOYSA-N	0	0	188.194	0.322	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCC[C@@H]1O	37693549	169095394	/nfs/dbraw/zinc/09/53/94/169095394.db2.gz	OMOGTEDWQLCMBU-BDAKNGLRSA-N	0	0	179.223	0.249	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCCC[C@H]1O	37693553	169095402	/nfs/dbraw/zinc/09/54/02/169095402.db2.gz	LJKOFEUODYOISW-VHSXEESVSA-N	0	0	193.250	0.639	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCCC[C@@H]1O	37693550	169095415	/nfs/dbraw/zinc/09/54/15/169095415.db2.gz	LJKOFEUODYOISW-ZJUUUORDSA-N	0	0	193.250	0.639	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCCC[C@H]1O	37693551	169095429	/nfs/dbraw/zinc/09/54/29/169095429.db2.gz	LJKOFEUODYOISW-NXEZZACHSA-N	0	0	193.250	0.639	10	30		ACEERN
N#CCCn1cccc1C(N)=O	39063480	169095465	/nfs/dbraw/zinc/09/54/65/169095465.db2.gz	XHTCKMNBOXKHIJ-UHFFFAOYSA-N	0	0	163.180	0.501	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCC[C@H]1O	37693546	169095469	/nfs/dbraw/zinc/09/54/69/169095469.db2.gz	OMOGTEDWQLCMBU-DTWKUNHWSA-N	0	0	179.223	0.249	10	30		ACEERN
N#CCCn1cncc1C=O	39061803	169095481	/nfs/dbraw/zinc/09/54/81/169095481.db2.gz	VQSCXIKVVVHVPQ-UHFFFAOYSA-N	0	0	149.153	0.609	10	30		ACEERN
N#CCCn1cc(N)cn1	35728297	169095531	/nfs/dbraw/zinc/09/55/31/169095531.db2.gz	BQXWCSUEBVLESW-UHFFFAOYSA-N	0	0	136.158	0.379	10	30		ACEERN
N#CCC[C@@H]1OCC[C@@H]1C=O	75539992	169095579	/nfs/dbraw/zinc/09/55/79/169095579.db2.gz	PMAVCISOESXWAL-SFYZADRCSA-N	0	0	153.181	0.894	10	30		ACEERN
N#CCN(CC#N)c1cc(N)ccn1	43568031	169095587	/nfs/dbraw/zinc/09/55/87/169095587.db2.gz	RWZQXWZYZQXQLC-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
N#CCCn1c2c([nH]c1=O)CCCC2	76094945	169095591	/nfs/dbraw/zinc/09/55/91/169095591.db2.gz	XNAIBJXNSPRUEH-UHFFFAOYSA-N	0	0	191.234	0.969	10	30		ACEERN
N#CCCn1c(=O)oc2cccnc21	57792551	169095664	/nfs/dbraw/zinc/09/56/64/169095664.db2.gz	CHYPVOOELQEJQZ-UHFFFAOYSA-N	0	0	189.174	0.903	10	30		ACEERN
N#CCCn1cccnc1=O	19473973	169095679	/nfs/dbraw/zinc/09/56/79/169095679.db2.gz	JJCZCXFPRCVOIT-UHFFFAOYSA-N	0	0	149.153	0.157	10	30		ACEERN
N#CCCn1cnc(CO)c1	39080185	169095684	/nfs/dbraw/zinc/09/56/84/169095684.db2.gz	FOFXFEYIAFBCFM-UHFFFAOYSA-N	0	0	151.169	0.289	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCCC[C@@H]1O	37693552	169095731	/nfs/dbraw/zinc/09/57/31/169095731.db2.gz	LJKOFEUODYOISW-UWVGGRQHSA-N	0	0	193.250	0.639	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCC[C@@H]1O	37693548	169095755	/nfs/dbraw/zinc/09/57/55/169095755.db2.gz	OMOGTEDWQLCMBU-IUCAKERBSA-N	0	0	179.223	0.249	10	30		ACEERN
N#CCC[C@@]1(C#N)CCC(=O)NC1=O	75580073	169095757	/nfs/dbraw/zinc/09/57/57/169095757.db2.gz	AMKDMRAELQOZOI-VIFPVBQESA-N	0	0	191.190	0.237	10	30		ACEERN
N#CCC[C@]1(C(N)=O)CCCCC1=O	75596566	169095771	/nfs/dbraw/zinc/09/57/71/169095771.db2.gz	JGURDSGYZPKRAQ-SNVBAGLBSA-N	0	0	194.234	0.905	10	30		ACEERN
N#CCN(CC#N)c1ccc(C=O)o1	50544091	169095773	/nfs/dbraw/zinc/09/57/73/169095773.db2.gz	ABKSYXVASIXANA-UHFFFAOYSA-N	0	0	189.174	0.946	10	30		ACEERN
N#CCCSc1nc(N)cc(=O)[nH]1	40411188	169095845	/nfs/dbraw/zinc/09/58/45/169095845.db2.gz	AIULLVAMNGGDIN-UHFFFAOYSA-N	0	0	196.235	0.358	10	30		ACEERN
N#CCCn1c(=O)[nH]c2cccnc21	75946320	169095876	/nfs/dbraw/zinc/09/58/76/169095876.db2.gz	IBGJXLQGFUGCMH-UHFFFAOYSA-N	0	0	188.190	0.638	10	30		ACEERN
N#CCC[C@@]1(C(N)=O)CCCCC1=O	75596565	169095896	/nfs/dbraw/zinc/09/58/96/169095896.db2.gz	JGURDSGYZPKRAQ-JTQLQIEISA-N	0	0	194.234	0.905	10	30		ACEERN
N#CCN(CC#N)[C@@H]1CCCCC1=O	50132457	169095903	/nfs/dbraw/zinc/09/59/03/169095903.db2.gz	GVHPUARNLNBXBB-SECBINFHSA-N	0	0	191.234	0.847	10	30		ACEERN
N#CCC[C@]1(C#N)CCC(=O)NC1=O	75580074	169095906	/nfs/dbraw/zinc/09/59/06/169095906.db2.gz	AMKDMRAELQOZOI-SECBINFHSA-N	0	0	191.190	0.237	10	30		ACEERN
N#CCCSc1nccc(=O)[nH]1	26516047	169095986	/nfs/dbraw/zinc/09/59/86/169095986.db2.gz	FBUGDCIVQIGFOG-UHFFFAOYSA-N	0	0	181.220	0.776	10	30		ACEERN
N#CCN(CC#N)[C@H]1CCCC1=O	50132463	169096071	/nfs/dbraw/zinc/09/60/71/169096071.db2.gz	HXFCQKBILUZTDK-QMMMGPOBSA-N	0	0	177.207	0.457	10	30		ACEERN
N#CCN(CC#N)c1ccncc1N	26516302	169096228	/nfs/dbraw/zinc/09/62/28/169096228.db2.gz	JILOKTMZXKOWMO-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
N#CCNC(=O)CNCc1ccco1	20056665	169096231	/nfs/dbraw/zinc/09/62/31/169096231.db2.gz	JUWDYQLGXWRDOZ-UHFFFAOYSA-N	0	0	193.206	0.009	10	30		ACEERN
N#CCN1CCCC[C@@H]1CO	34478832	169096320	/nfs/dbraw/zinc/09/63/20/169096320.db2.gz	FRNCFQQFAOJAFJ-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
N#CCN1C(=O)CC2(CCCC2)C1=O	37486534	169096335	/nfs/dbraw/zinc/09/63/35/169096335.db2.gz	GSCNSEUOSWLJQK-UHFFFAOYSA-N	0	0	192.218	0.829	10	30		ACEERN
N#CCN1CCCCCC1=O	19429441	169096407	/nfs/dbraw/zinc/09/64/07/169096407.db2.gz	AIPVKVYDXKSYCN-UHFFFAOYSA-N	0	0	152.197	0.913	10	30		ACEERN
N#CCN1CCOC[C@@H]1CC(F)F	306183443	169096491	/nfs/dbraw/zinc/09/64/91/169096491.db2.gz	AXUQFXMUGMPLMQ-ZETCQYMHSA-N	0	0	190.193	0.866	10	30		ACEERN
N#CCN1C[C@@H]2CC[C@H](C1)O2	39080361	169096511	/nfs/dbraw/zinc/09/65/11/169096511.db2.gz	PITNRKHYRCVVLU-OCAPTIKFSA-N	0	0	152.197	0.373	10	30		ACEERN
N#CCN1C=CCC(C(N)=O)=C1	95922300	169096528	/nfs/dbraw/zinc/09/65/28/169096528.db2.gz	CJNMRONJINFWBO-UHFFFAOYSA-N	0	0	163.180	0.099	10	30		ACEERN
N#CCNC(=O)C1CC1	37714221	169096555	/nfs/dbraw/zinc/09/65/55/169096555.db2.gz	SVJXPPDWPLMJKB-UHFFFAOYSA-N	0	0	124.143	0.036	10	30		ACEERN
N#CCN(CC#N)c1ccc(N)nc1	19868712	169096691	/nfs/dbraw/zinc/09/66/91/169096691.db2.gz	LITGORJDJWRNMQ-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	37485892	169096695	/nfs/dbraw/zinc/09/66/95/169096695.db2.gz	AUXPJUFOIMPZBD-OCAPTIKFSA-N	0	0	192.218	0.685	10	30		ACEERN
N#CCN1[C@H]2CCC[C@@H]1COC2	39082312	169096726	/nfs/dbraw/zinc/09/67/26/169096726.db2.gz	VTFRUTPDFLEZPS-DTORHVGOSA-N	0	0	166.224	0.763	10	30		ACEERN
N#CCN1CCCCC1=O	20296517	169096800	/nfs/dbraw/zinc/09/68/00/169096800.db2.gz	KYFAHQAFVCAFOJ-UHFFFAOYSA-N	0	0	138.170	0.522	10	30		ACEERN
N#CCN1C(=O)C(=O)c2ccccc21	19966874	169096815	/nfs/dbraw/zinc/09/68/15/169096815.db2.gz	CCHUXVVCWZTMKB-UHFFFAOYSA-N	0	0	186.170	0.739	10	30		ACEERN
N#CCN(CC#N)c1ncccc1C#N	19511002	169096916	/nfs/dbraw/zinc/09/69/16/169096916.db2.gz	DSCJOGAVPBOUHD-UHFFFAOYSA-N	0	0	197.201	0.807	10	30		ACEERN
N#CCN1CCc2nc(N)sc2C1	19976371	169097010	/nfs/dbraw/zinc/09/70/10/169097010.db2.gz	KWHVTTNOXUWNNC-UHFFFAOYSA-N	0	0	194.263	0.607	10	30		ACEERN
N#CCN1CCOC[C@H]1CC(F)F	306183442	169097025	/nfs/dbraw/zinc/09/70/25/169097025.db2.gz	AXUQFXMUGMPLMQ-SSDOTTSWSA-N	0	0	190.193	0.866	10	30		ACEERN
N#CCN1CCSC1=O	39079035	169097081	/nfs/dbraw/zinc/09/70/81/169097081.db2.gz	JEURHXQTNMADJA-UHFFFAOYSA-N	0	0	142.183	0.679	10	30		ACEERN
N#CCN1CCCC[C@H]1CO	34478830	169097094	/nfs/dbraw/zinc/09/70/94/169097094.db2.gz	FRNCFQQFAOJAFJ-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
N#CCNC=C1CCCC1=O	75538765	169097105	/nfs/dbraw/zinc/09/71/05/169097105.db2.gz	CXAFMWFPNCZVAM-VOTSOKGWSA-N	0	0	150.181	0.736	10	30		ACEERN
N#CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	37485634	169097154	/nfs/dbraw/zinc/09/71/54/169097154.db2.gz	NMXFEBDNIJRTBL-OCAPTIKFSA-N	0	0	190.202	0.461	10	30		ACEERN
N#CCN1CCC(=NO)CC1	19470988	169097171	/nfs/dbraw/zinc/09/71/71/169097171.db2.gz	BVHAMZZMDSYIED-UHFFFAOYSA-N	0	0	153.185	0.436	10	30		ACEERN
N#CCN1C(=O)CCCCC1=O	35328134	169097261	/nfs/dbraw/zinc/09/72/61/169097261.db2.gz	HXWGKBMYQLFVAH-UHFFFAOYSA-N	0	0	166.180	0.439	10	30		ACEERN
N#CCN1N=C2C=CC=CN2CC1=O	57793119	169097289	/nfs/dbraw/zinc/09/72/89/169097289.db2.gz	SIKYJGDWRVDXFS-UHFFFAOYSA-N	0	0	188.190	0.051	10	30		ACEERN
N#CCN(CC#N)c1ncccc1N	19407653	169097340	/nfs/dbraw/zinc/09/73/40/169097340.db2.gz	CXVUYUNMPYQVKB-UHFFFAOYSA-N	0	0	187.206	0.517	10	30		ACEERN
N#CCN1C(=O)CCCC1=O	35328227	169097414	/nfs/dbraw/zinc/09/74/14/169097414.db2.gz	GXLBUNRVENYUMR-UHFFFAOYSA-N	0	0	152.153	0.049	10	30		ACEERN
N#CCN1CCn2ccnc2C1	60394343	169097492	/nfs/dbraw/zinc/09/74/92/169097492.db2.gz	SKRVIEGHNBLACB-UHFFFAOYSA-N	0	0	162.196	0.222	10	30		ACEERN
N#CCNC(=O)Cc1cc[nH]c1	82522603	169097670	/nfs/dbraw/zinc/09/76/70/169097670.db2.gz	DNFZNTXESSKTGO-UHFFFAOYSA-N	0	0	163.180	0.197	10	30		ACEERN
N#CCNCCc1ccccn1	20049614	169097785	/nfs/dbraw/zinc/09/77/85/169097785.db2.gz	DURQRJYSLTUJNH-UHFFFAOYSA-N	0	0	161.208	0.737	10	30		ACEERN
N#CCOCC1CCOCC1	52154155	169097824	/nfs/dbraw/zinc/09/78/24/169097824.db2.gz	LTHFLMOGTSETPA-UHFFFAOYSA-N	0	0	155.197	0.953	10	30		ACEERN
N#CCNCCc1c[nH]cn1	39090831	169097834	/nfs/dbraw/zinc/09/78/34/169097834.db2.gz	WMLQDBFIRTWPNJ-UHFFFAOYSA-N	0	0	150.185	0.065	10	30		ACEERN
N#CCOC(=O)c1ccc[nH]1	1721192	169097860	/nfs/dbraw/zinc/09/78/60/169097860.db2.gz	HVMRYWAWSSLXBY-UHFFFAOYSA-N	0	0	150.137	0.695	10	30		ACEERN
N#CCOC(=O)c1ccc(N)cc1N	41047808	169097870	/nfs/dbraw/zinc/09/78/70/169097870.db2.gz	XBAOAHXAGALIAY-UHFFFAOYSA-N	0	0	191.190	0.531	10	30		ACEERN
N#CCNCC[C@H]1CCCO1	38097289	169097930	/nfs/dbraw/zinc/09/79/30/169097930.db2.gz	FRXXJJYFKDZMSF-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#CCNC(=O)c1ccsc1N	105593978	169097969	/nfs/dbraw/zinc/09/79/69/169097969.db2.gz	VIYJLHYQMGDEQF-UHFFFAOYSA-N	0	0	181.220	0.584	10	30		ACEERN
N#CCNc1ccccc1C(N)=O	75565245	169097978	/nfs/dbraw/zinc/09/79/78/169097978.db2.gz	CXUDIIIEZHHTDL-UHFFFAOYSA-N	0	0	175.191	0.721	10	30		ACEERN
N#CCOc1cccnc1	58517496	169098042	/nfs/dbraw/zinc/09/80/42/169098042.db2.gz	KPPRDWCYOVKVNP-UHFFFAOYSA-N	0	0	134.138	0.984	10	30		ACEERN
N#CCNC[C@H](O)c1ccccc1	35188270	169098066	/nfs/dbraw/zinc/09/80/66/169098066.db2.gz	UCOCDDVRZNBHSS-JTQLQIEISA-N	0	0	176.219	0.833	10	30		ACEERN
N#CCNC[C@@H]1CCCCO1	42820981	169098090	/nfs/dbraw/zinc/09/80/90/169098090.db2.gz	HAEHRXFADZBEQF-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
N#CCOCCn1ccnc1	90568949	169098137	/nfs/dbraw/zinc/09/81/37/169098137.db2.gz	CJTFFPSZMQOVSW-UHFFFAOYSA-N	0	0	151.169	0.423	10	30		ACEERN
N#CCOc1ccc[nH]c1=O	36223288	169098170	/nfs/dbraw/zinc/09/81/70/169098170.db2.gz	JZBLRMAIFYYNPP-UHFFFAOYSA-N	0	0	150.137	0.277	10	30		ACEERN
N#CCNC1CCC1	52210449	169098173	/nfs/dbraw/zinc/09/81/73/169098173.db2.gz	RCPUSHSVXNDQHJ-UHFFFAOYSA-N	0	0	110.160	0.652	10	30		ACEERN
N#CCNCC1CCC1	37180674	169098197	/nfs/dbraw/zinc/09/81/97/169098197.db2.gz	JYYZTXLNKKZJHG-UHFFFAOYSA-N	0	0	124.187	0.900	10	30		ACEERN
N#CCOC(=O)n1ccnc1	21991421	169098231	/nfs/dbraw/zinc/09/82/31/169098231.db2.gz	VQTYCRHAVHIZOZ-UHFFFAOYSA-N	0	0	151.125	0.391	10	30		ACEERN
N#CCNc1ccc(C(N)=O)cc1	20046929	169098266	/nfs/dbraw/zinc/09/82/66/169098266.db2.gz	WEEAKHYHICADEL-UHFFFAOYSA-N	0	0	175.191	0.721	10	30		ACEERN
N#CCNC[C@H]1CCOC1	38094086	169098322	/nfs/dbraw/zinc/09/83/22/169098322.db2.gz	FQMFQARTJMNKCM-SSDOTTSWSA-N	0	0	140.186	0.136	10	30		ACEERN
N#CCNC(=O)c1ccc(N)cc1	40859958	169098347	/nfs/dbraw/zinc/09/83/47/169098347.db2.gz	DWUPFYTXXMRVHD-UHFFFAOYSA-N	0	0	175.191	0.522	10	30		ACEERN
N#CCNC(=O)c1cccc(N)c1	40859950	169098359	/nfs/dbraw/zinc/09/83/59/169098359.db2.gz	YGBIZJLOWKIVDR-UHFFFAOYSA-N	0	0	175.191	0.522	10	30		ACEERN
N#CCNC1CCC(C(N)=O)CC1	38092062	169098435	/nfs/dbraw/zinc/09/84/35/169098435.db2.gz	WKQYZTSZAPGDFH-UHFFFAOYSA-N	0	0	181.239	0.144	10	30		ACEERN
N#CCNC[C@H]1CCCOC1	38045986	169098439	/nfs/dbraw/zinc/09/84/39/169098439.db2.gz	IMFKOQSPWTXSPN-MRVPVSSYSA-N	0	0	154.213	0.526	10	30		ACEERN
N#CCNc1nncs1	39140568	169098481	/nfs/dbraw/zinc/09/84/81/169098481.db2.gz	XYONYRJGJDIVFB-UHFFFAOYSA-N	0	0	140.171	0.474	10	30		ACEERN
N#CCN[C@H]1CCCC[C@H]1O	52013017	169098493	/nfs/dbraw/zinc/09/84/93/169098493.db2.gz	SXGQSEAKYVBRGB-JGVFFNPUSA-N	0	0	154.213	0.403	10	30		ACEERN
N#CCNCc1ccncc1	19230903	169098506	/nfs/dbraw/zinc/09/85/06/169098506.db2.gz	UCNACFQPKBPFPV-UHFFFAOYSA-N	0	0	147.181	0.695	10	30		ACEERN
N#CCOc1cccnc1N	26515433	169098519	/nfs/dbraw/zinc/09/85/19/169098519.db2.gz	QKMGGOIYACXZOX-UHFFFAOYSA-N	0	0	149.153	0.566	10	30		ACEERN
N#CCOc1coc(CO)cc1=O	36262598	169098534	/nfs/dbraw/zinc/09/85/34/169098534.db2.gz	MQOXEQPTMJLAJU-UHFFFAOYSA-N	0	0	181.147	0.034	10	30		ACEERN
N#CCNCC[C@@H]1CCCO1	38097290	169098557	/nfs/dbraw/zinc/09/85/57/169098557.db2.gz	FRXXJJYFKDZMSF-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
N#CCNC(=O)c1cccnc1	5715871	169098574	/nfs/dbraw/zinc/09/85/74/169098574.db2.gz	FDWCHBBFJKHGGR-UHFFFAOYSA-N	0	0	161.164	0.335	10	30		ACEERN
N#CCN[C@@H](CO)Cc1ccccc1	39398211	169098601	/nfs/dbraw/zinc/09/86/01/169098601.db2.gz	WBDLKKSIXRVVNU-LLVKDONJSA-N	0	0	190.246	0.703	10	30		ACEERN
N#CCNC[C@@H]1CCCOC1	38045987	169098623	/nfs/dbraw/zinc/09/86/23/169098623.db2.gz	IMFKOQSPWTXSPN-QMMMGPOBSA-N	0	0	154.213	0.526	10	30		ACEERN
N#CCNC[C@@H]1CCOC1	38094085	169098630	/nfs/dbraw/zinc/09/86/30/169098630.db2.gz	FQMFQARTJMNKCM-ZETCQYMHSA-N	0	0	140.186	0.136	10	30		ACEERN
N#CCNCc1cccnc1	20564010	169098699	/nfs/dbraw/zinc/09/86/99/169098699.db2.gz	WLRPCIZXNAMAIE-UHFFFAOYSA-N	0	0	147.181	0.695	10	30		ACEERN
N#CCNC[C@@H]1CCCO1	20055560	169098704	/nfs/dbraw/zinc/09/87/04/169098704.db2.gz	VWHGDMFYQCCHOR-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
N#CCS	81914378	169098727	/nfs/dbraw/zinc/09/87/27/169098727.db2.gz	SUBFDLZTGLXJHJ-UHFFFAOYSA-N	0	0	73.120	0.440	10	30		ACEERN
N#CCOC(=O)Cc1ccccc1N	41047915	169098765	/nfs/dbraw/zinc/09/87/65/169098765.db2.gz	IXXSHWXLFHXGRJ-UHFFFAOYSA-N	0	0	190.202	0.878	10	30		ACEERN
N#CCN[C@@H]1CCCC[C@@H]1O	52013012	169098783	/nfs/dbraw/zinc/09/87/83/169098783.db2.gz	SXGQSEAKYVBRGB-SFYZADRCSA-N	0	0	154.213	0.403	10	30		ACEERN
N#CCN[C@@H]1CCCC[C@H]1O	52013013	169098809	/nfs/dbraw/zinc/09/88/09/169098809.db2.gz	SXGQSEAKYVBRGB-HTQZYQBOSA-N	0	0	154.213	0.403	10	30		ACEERN
N#CCOC1CCOCC1	40992948	169098887	/nfs/dbraw/zinc/09/88/87/169098887.db2.gz	DHWJVAQYPFSRLD-UHFFFAOYSA-N	0	0	141.170	0.706	10	30		ACEERN
N#CCOC(=O)Cc1ccc(N)cc1	41047975	169098911	/nfs/dbraw/zinc/09/89/11/169098911.db2.gz	KGYCSFUCHZSAHC-UHFFFAOYSA-N	0	0	190.202	0.878	10	30		ACEERN
N#CCN[C@H]1CCCC[C@@H]1O	52013015	169098956	/nfs/dbraw/zinc/09/89/56/169098956.db2.gz	SXGQSEAKYVBRGB-YUMQZZPRSA-N	0	0	154.213	0.403	10	30		ACEERN
N#CCOC(=O)Cc1cccc(N)c1	52923805	169099009	/nfs/dbraw/zinc/09/90/09/169099009.db2.gz	ZZCWJQOJCYCYBA-UHFFFAOYSA-N	0	0	190.202	0.878	10	30		ACEERN
N#CCNC[C@H]1CCCO1	20055562	169099120	/nfs/dbraw/zinc/09/91/20/169099120.db2.gz	VWHGDMFYQCCHOR-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
N#CCNC(=O)c1cccc(O)c1	37714213	169099247	/nfs/dbraw/zinc/09/92/47/169099247.db2.gz	ZJDWHEYELPQMLN-UHFFFAOYSA-N	0	0	176.175	0.646	10	30		ACEERN
N#CCN[C@H](CO)Cc1ccccc1	39398210	169099254	/nfs/dbraw/zinc/09/92/54/169099254.db2.gz	WBDLKKSIXRVVNU-NSHDSACASA-N	0	0	190.246	0.703	10	30		ACEERN
N#CCOC(=O)c1ccco1	39087643	169099311	/nfs/dbraw/zinc/09/93/11/169099311.db2.gz	AIFFCLYTRCOZRC-UHFFFAOYSA-N	0	0	151.121	0.960	10	30		ACEERN
N#CCOC(=O)c1cc(N)cc(N)c1	41047821	169099345	/nfs/dbraw/zinc/09/93/45/169099345.db2.gz	YEDJPVWYAXDQFB-UHFFFAOYSA-N	0	0	191.190	0.531	10	30		ACEERN
N#CCOc1ccc(C=O)cc1N	36225193	169099372	/nfs/dbraw/zinc/09/93/72/169099372.db2.gz	VLHLNHMKFOSLFO-UHFFFAOYSA-N	0	0	176.175	0.984	10	30		ACEERN
N#CCOC(=O)c1cccc(N)c1	41041898	169099388	/nfs/dbraw/zinc/09/93/88/169099388.db2.gz	XIRSZAIIYDXIBU-UHFFFAOYSA-N	0	0	176.175	0.949	10	30		ACEERN
N#CCNCCc1cccnc1	37718468	169099526	/nfs/dbraw/zinc/09/95/26/169099526.db2.gz	FZGSQZDQZYEALD-UHFFFAOYSA-N	0	0	161.208	0.737	10	30		ACEERN
N#CCNC[C@@H](O)c1ccccc1	35188269	169099569	/nfs/dbraw/zinc/09/95/69/169099569.db2.gz	UCOCDDVRZNBHSS-SNVBAGLBSA-N	0	0	176.219	0.833	10	30		ACEERN
N#CCNC(=O)c1ccc(O)cc1	37714257	169099577	/nfs/dbraw/zinc/09/95/77/169099577.db2.gz	GYIJNMKIHBAQRD-UHFFFAOYSA-N	0	0	176.175	0.646	10	30		ACEERN
N#CCNCCc1ccncc1	37871671	169099583	/nfs/dbraw/zinc/09/95/83/169099583.db2.gz	FHSHYAFGGLDQBM-UHFFFAOYSA-N	0	0	161.208	0.737	10	30		ACEERN
N#CCNCCCCn1ccnc1	45107232	169099602	/nfs/dbraw/zinc/09/96/02/169099602.db2.gz	PUHQVTFQRJLUEU-UHFFFAOYSA-N	0	0	178.239	0.776	10	30		ACEERN
N#CCNCCc1ccco1	37980811	169099614	/nfs/dbraw/zinc/09/96/14/169099614.db2.gz	CLOXRTOIEJLRDL-UHFFFAOYSA-N	0	0	150.181	0.935	10	30		ACEERN
N#CCNC[C@H]1CCCCO1	42820985	169099625	/nfs/dbraw/zinc/09/96/25/169099625.db2.gz	HAEHRXFADZBEQF-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#CC[C@@H]1CCC[NH2+]1	39333289	169099840	/nfs/dbraw/zinc/09/98/40/169099840.db2.gz	LDOZNMLVJHQCAB-LURJTMIESA-N	0	0	110.160	0.652	10	30		ACEERN
N#CC[C@@H]1Nc2ncncc2NC1=O	200040421	169099904	/nfs/dbraw/zinc/09/99/04/169099904.db2.gz	VHANMCKTQRQLFA-YFKPBYRVSA-N	0	0	189.178	0.123	10	30		ACEERN
N#CC[C@@H]1NC(=O)CS1	86861075	169099966	/nfs/dbraw/zinc/09/99/66/169099966.db2.gz	HYOTZPZVLMXTKN-RXMQYKEDSA-N	0	0	142.183	0.089	10	30		ACEERN
N#CC[C@@H]1CC=C[C@H]1O	75520703	169099969	/nfs/dbraw/zinc/09/99/69/169099969.db2.gz	SRBHEJRFJCGQHM-NKWVEPMBSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCSCCO	35116965	169100247	/nfs/dbraw/zinc/10/02/47/169100247.db2.gz	ZZCDCSOYEKXMGS-UHFFFAOYSA-N	0	0	117.173	0.235	10	30		ACEERN
N#CCSCCCO	58258162	169100290	/nfs/dbraw/zinc/10/02/90/169100290.db2.gz	DYHDEXMADWKNLX-UHFFFAOYSA-N	0	0	131.200	0.626	10	30		ACEERN
Cc1nc(N)c(C#N)[nH]1	39189396	168931836	/nfs/dbraw/zinc/93/18/36/168931836.db2.gz	HSWQJXWUHLCYCQ-UHFFFAOYSA-N	0	0	122.131	0.172	10	30		ACEERN
N#CC[C@@H]1C=CC[C@@H]1O	75520688	169100328	/nfs/dbraw/zinc/10/03/28/169100328.db2.gz	BHFOOVCGEDUMOC-BQBZGAKWSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CC[C@@H]1C=C[C@@H](O)C1	75520697	169100413	/nfs/dbraw/zinc/10/04/13/169100413.db2.gz	WMBLPVIBXSJJNY-NKWVEPMBSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CC[C@@H]1C=CC[C@H]1O	75520679	169100478	/nfs/dbraw/zinc/10/04/78/169100478.db2.gz	BHFOOVCGEDUMOC-NKWVEPMBSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCSCCC(N)=S	58259777	169100559	/nfs/dbraw/zinc/10/05/59/169100559.db2.gz	PNKDJJBSZYDHJR-UHFFFAOYSA-N	0	0	160.267	0.919	10	30		ACEERN
N#CCSc1n[n-]c(=NN)s1	5827664	169100571	/nfs/dbraw/zinc/10/05/71/169100571.db2.gz	ANMFSEYMYUQMQE-UHFFFAOYSA-N	0	0	187.253	0.439	10	30		ACEERN
N#CC[C@H](N)c1ccncc1	71495360	169100651	/nfs/dbraw/zinc/10/06/51/169100651.db2.gz	WUJVZPCXGXFWJU-QMMMGPOBSA-N	0	0	147.181	0.995	10	30		ACEERN
N#CC[C@@H](C#N)C1OCCO1	196117081	169100685	/nfs/dbraw/zinc/10/06/85/169100685.db2.gz	XENXHEKLLNFVBL-LURJTMIESA-N	0	0	152.153	0.413	10	30		ACEERN
N#CC[C@@H](O)[C@H]1CS1	5157061	169100745	/nfs/dbraw/zinc/10/07/45/169100745.db2.gz	YHHMEZJFUCZIOV-RFZPGFLSSA-N	0	0	129.184	0.376	10	30		ACEERN
N#CC[C@@H]1CC=C[C@@H]1O	75520702	169100823	/nfs/dbraw/zinc/10/08/23/169100823.db2.gz	SRBHEJRFJCGQHM-BQBZGAKWSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCSCC(=O)N1CCCC1	70226569	169100834	/nfs/dbraw/zinc/10/08/34/169100834.db2.gz	ACINJRWTBKEDSQ-UHFFFAOYSA-N	0	0	184.264	0.866	10	30		ACEERN
N#CC[C@H](N)c1cccnc1	71495358	169100878	/nfs/dbraw/zinc/10/08/78/169100878.db2.gz	AXAZMLXFARRYNL-QMMMGPOBSA-N	0	0	147.181	0.995	10	30		ACEERN
N#CCS(=O)(=O)Cc1ccccn1	169415752	169100908	/nfs/dbraw/zinc/10/09/08/169100908.db2.gz	LMWWIKBSCLFJOA-UHFFFAOYSA-N	0	0	196.231	0.520	10	30		ACEERN
N#CC[C@@]1(O)C(=O)Nc2ccccc21	13412949	169101120	/nfs/dbraw/zinc/10/11/20/169101120.db2.gz	IXOBWMNTICTXOJ-JTQLQIEISA-N	0	0	188.186	0.740	10	30	endogenous,in-man	ACEERN
N#CC[C@H](C#N)C1OCCO1	196117090	169101360	/nfs/dbraw/zinc/10/13/60/169101360.db2.gz	XENXHEKLLNFVBL-ZCFIWIBFSA-N	0	0	152.153	0.413	10	30		ACEERN
N#CC[C@@H]1C=C[C@H](O)C1	75520692	169101385	/nfs/dbraw/zinc/10/13/85/169101385.db2.gz	WMBLPVIBXSJJNY-BQBZGAKWSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CC[C@H]1C=C[C@@H](O)C1	75520699	169101678	/nfs/dbraw/zinc/10/16/78/169101678.db2.gz	WMBLPVIBXSJJNY-RNFRBKRXSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CC[C@H](O)[C@@H]1CS1	5157248	169101685	/nfs/dbraw/zinc/10/16/85/169101685.db2.gz	YHHMEZJFUCZIOV-WHFBIAKZSA-N	0	0	129.184	0.376	10	30		ACEERN
N#CCc1c[nH]c2c(=O)[nH]cnc12	45814705	169101727	/nfs/dbraw/zinc/10/17/27/169101727.db2.gz	WNJYJKMDIPSKAO-UHFFFAOYSA-N	0	0	174.163	0.317	10	30		ACEERN
N#CC[C@H]1Nc2ncncc2NC1=O	200040385	169101846	/nfs/dbraw/zinc/10/18/46/169101846.db2.gz	VHANMCKTQRQLFA-RXMQYKEDSA-N	0	0	189.178	0.123	10	30		ACEERN
N#CC[C@H]1C=CC[C@H]1O	75520676	169101909	/nfs/dbraw/zinc/10/19/09/169101909.db2.gz	BHFOOVCGEDUMOC-RNFRBKRXSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCc1c[nH]c(N)c1C#N	404576	169101930	/nfs/dbraw/zinc/10/19/30/169101930.db2.gz	GKOOSLJAMXWPRL-UHFFFAOYSA-N	0	0	146.153	0.535	10	30		ACEERN
N#CC[C@H]1CC=C[C@H]1O	75520705	169101957	/nfs/dbraw/zinc/10/19/57/169101957.db2.gz	SRBHEJRFJCGQHM-RNFRBKRXSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCc1cc2ncccn2n1	79030818	169101998	/nfs/dbraw/zinc/10/19/98/169101998.db2.gz	JZYQENIVABGJKW-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
N#CCc1n[n-]c2nc[nH+]c(N)c12	4772138	169102146	/nfs/dbraw/zinc/10/21/46/169102146.db2.gz	YIPJCRVQAGLPRW-UHFFFAOYSA-N	0	0	174.167	0.001	10	30		ACEERN
N#CC[C@H]1NC(=O)CS1	86861073	169102303	/nfs/dbraw/zinc/10/23/03/169102303.db2.gz	HYOTZPZVLMXTKN-YFKPBYRVSA-N	0	0	142.183	0.089	10	30		ACEERN
N#CC[C@H]1C=C[C@H](O)C1	75520695	169102336	/nfs/dbraw/zinc/10/23/36/169102336.db2.gz	WMBLPVIBXSJJNY-RQJHMYQMSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CC[C@H](O)[C@H]1CS1	5157062	169102429	/nfs/dbraw/zinc/10/24/29/169102429.db2.gz	YHHMEZJFUCZIOV-CRCLSJGQSA-N	0	0	129.184	0.376	10	30		ACEERN
N#CC[C@H]1CC=C[C@@H]1O	75520704	169102456	/nfs/dbraw/zinc/10/24/56/169102456.db2.gz	SRBHEJRFJCGQHM-RQJHMYQMSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCc1cc(=O)[nH][nH]1	82411635	169102471	/nfs/dbraw/zinc/10/24/71/169102471.db2.gz	MRMJEZJVOIWCGH-UHFFFAOYSA-N	0	0	123.115	0.181	10	30		ACEERN
N#CCc1c(F)ncnc1F	44371019	169102490	/nfs/dbraw/zinc/10/24/90/169102490.db2.gz	VTOHGYKXFGLVAW-UHFFFAOYSA-N	0	0	155.107	0.821	10	30		ACEERN
N#CCc1cc[n+]([O-])cc1	72231163	169102505	/nfs/dbraw/zinc/10/25/05/169102505.db2.gz	CVTXEENQPHNTNG-UHFFFAOYSA-N	0	0	134.138	0.386	10	30		ACEERN
N#CCc1cc[nH]c(=O)c1	222946244	169102659	/nfs/dbraw/zinc/10/26/59/169102659.db2.gz	LWRPEAAYPADOOY-UHFFFAOYSA-N	0	0	134.138	0.441	10	30		ACEERN
N#CC[C@H]1C=CC[C@@H]1O	75520684	169102821	/nfs/dbraw/zinc/10/28/21/169102821.db2.gz	BHFOOVCGEDUMOC-RQJHMYQMSA-N	0	0	123.155	0.837	10	30		ACEERN
N#CCc1cc(N)no1	82411631	169102947	/nfs/dbraw/zinc/10/29/47/169102947.db2.gz	HLLBTLQIAUBFLS-UHFFFAOYSA-N	0	0	123.115	0.323	10	30		ACEERN
N#CC[C@H]1CSCCN1	82409629	169102982	/nfs/dbraw/zinc/10/29/82/169102982.db2.gz	NKEZXPCZTZOMGM-LURJTMIESA-N	0	0	142.227	0.605	10	30		ACEERN
N#CCc1cncc(O)c1	211699593	169103487	/nfs/dbraw/zinc/10/34/87/169103487.db2.gz	UHKSKNCMYAXHQC-UHFFFAOYSA-N	0	0	134.138	0.853	10	30		ACEERN
N#CCc1ccncc1O	34157525	169103493	/nfs/dbraw/zinc/10/34/93/169103493.db2.gz	IEYMDUHVHCBWKM-UHFFFAOYSA-N	0	0	134.138	0.853	10	30		ACEERN
N#CCc1ccc(N)nc1	35569803	169103543	/nfs/dbraw/zinc/10/35/43/169103543.db2.gz	RPKCKWSXEUQBEB-UHFFFAOYSA-N	0	0	133.154	0.730	10	30		ACEERN
N#CCc1ccc(OCC(N)=O)cc1	19479010	169103774	/nfs/dbraw/zinc/10/37/74/169103774.db2.gz	JZDMRPGPVDKOTQ-UHFFFAOYSA-N	0	0	190.202	0.617	10	30		ACEERN
N#CCc1cnns1	82411474	169103791	/nfs/dbraw/zinc/10/37/91/169103791.db2.gz	DHYBEPNWUWGMFK-UHFFFAOYSA-N	0	0	125.156	0.604	10	30		ACEERN
N#CCc1ccc[nH]c1=O	72231347	169103832	/nfs/dbraw/zinc/10/38/32/169103832.db2.gz	VIJMMRYTGPPFET-UHFFFAOYSA-N	0	0	134.138	0.441	10	30		ACEERN
N#CCc1nc(Br)no1	82391530	169103923	/nfs/dbraw/zinc/10/39/23/169103923.db2.gz	CZADUQNEXYDCTC-UHFFFAOYSA-N	0	0	187.984	0.898	10	30		ACEERN
N#CCc1nc(-c2ccccn2)n[nH]1	138443	169103949	/nfs/dbraw/zinc/10/39/49/169103949.db2.gz	PNBBXTQIZGYOMS-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
N#CCc1nc(-c2cccnc2)n[nH]1	39190967	169103966	/nfs/dbraw/zinc/10/39/66/169103966.db2.gz	MGGYOXDEPWQWMX-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
N#CCc1cccc(CO)n1	39061793	169104029	/nfs/dbraw/zinc/10/40/29/169104029.db2.gz	LQDZTODPBAPIOP-UHFFFAOYSA-N	0	0	148.165	0.640	10	30		ACEERN
N#CCc1cccn1CCO	39291780	169104108	/nfs/dbraw/zinc/10/41/08/169104108.db2.gz	LXNQBNYCKSWSAL-UHFFFAOYSA-N	0	0	150.181	0.546	10	30		ACEERN
N#CCc1nc(-c2cnccn2)no1	45893668	169104142	/nfs/dbraw/zinc/10/41/42/169104142.db2.gz	CIHBXIFGUKVMIT-UHFFFAOYSA-N	0	0	187.162	0.593	10	30		ACEERN
N#CCc1ccc2[nH]c(=O)[nH]c2c1	59075806	169104160	/nfs/dbraw/zinc/10/41/60/169104160.db2.gz	QJVUMGLDWJODDO-UHFFFAOYSA-N	0	0	173.175	0.922	10	30		ACEERN
N#CCc1cnc(N)cn1	95761086	169104295	/nfs/dbraw/zinc/10/42/95/169104295.db2.gz	PYJSFZXSSTXBBZ-UHFFFAOYSA-N	0	0	134.142	0.125	10	30		ACEERN
N#CCc1nc(-c2cnccn2)n[nH]1	70584226	169104313	/nfs/dbraw/zinc/10/43/13/169104313.db2.gz	LBJGAKXEQCKYKK-UHFFFAOYSA-N	0	0	186.178	0.328	10	30		ACEERN
N#CCc1ccc(O)c(O)c1O	83593311	169104322	/nfs/dbraw/zinc/10/43/22/169104322.db2.gz	YSFCTARWBAZWLO-UHFFFAOYSA-N	0	0	165.148	0.869	10	30		ACEERN
N#CCc1ccc(NCC(N)=O)cc1	48695367	169104333	/nfs/dbraw/zinc/10/43/33/169104333.db2.gz	IKDNNRUGVLGMHY-UHFFFAOYSA-N	0	0	189.218	0.650	10	30		ACEERN
N#CCc1cnc2cncn2c1	89210699	169104363	/nfs/dbraw/zinc/10/43/63/169104363.db2.gz	LNTRTBVPLDZXDN-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
N#CCc1ccccc1[C@H]([NH3+])C(=O)[O-]	72191078	169104373	/nfs/dbraw/zinc/10/43/73/169104373.db2.gz	HZJYQNMCUQKTJU-VIFPVBQESA-N	0	0	190.202	0.837	10	30		ACEERN
N#CCc1cnc(F)nc1	44370718	169104394	/nfs/dbraw/zinc/10/43/94/169104394.db2.gz	JRBOSSMIKHAROU-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
N#CCc1cccc[n+]1[O-]	72231210	169104402	/nfs/dbraw/zinc/10/44/02/169104402.db2.gz	OBEQBMTWYOEZQV-UHFFFAOYSA-N	0	0	134.138	0.386	10	30		ACEERN
N#CCc1cccc([C@H]([NH3+])C(=O)[O-])c1	72191079	169104454	/nfs/dbraw/zinc/10/44/54/169104454.db2.gz	DVINBOICUUKRFV-VIFPVBQESA-N	0	0	190.202	0.837	10	30		ACEERN
N#CCc1c[nH]nc1C#N	44370529	169104501	/nfs/dbraw/zinc/10/45/01/169104501.db2.gz	QVASFYWJLDOHLB-UHFFFAOYSA-N	0	0	132.126	0.347	10	30		ACEERN
N#CCc1cnc2ncccn12	44369837	169104547	/nfs/dbraw/zinc/10/45/47/169104547.db2.gz	FZSGEOPLCUWVSS-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
N#CCc1nnc(-c2ccncc2)[nH]1	39190971	169104608	/nfs/dbraw/zinc/10/46/08/169104608.db2.gz	ATUYPKSXGSSVCP-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
N#CCc1cnc(F)nc1F	44370723	169104678	/nfs/dbraw/zinc/10/46/78/169104678.db2.gz	GXRODAOZFSZVLY-UHFFFAOYSA-N	0	0	155.107	0.821	10	30		ACEERN
N#CCc1cnc(CC#N)nc1	44368590	169104743	/nfs/dbraw/zinc/10/47/43/169104743.db2.gz	GPOUDBRDRXTTRZ-UHFFFAOYSA-N	0	0	158.164	0.609	10	30		ACEERN
N#CCc1ccnc(N)n1	82410934	169104801	/nfs/dbraw/zinc/10/48/01/169104801.db2.gz	IQASRYOHGUPBOE-UHFFFAOYSA-N	0	0	134.142	0.125	10	30		ACEERN
N#CCc1ccc(CO)nc1	39061791	169104820	/nfs/dbraw/zinc/10/48/20/169104820.db2.gz	SXOUAYJWHJCHQK-UHFFFAOYSA-N	0	0	148.165	0.640	10	30		ACEERN
N#CCn1c(CO)nc2cccnc21	76047129	169105071	/nfs/dbraw/zinc/10/50/71/169105071.db2.gz	KTMDDKSAHIMHPC-UHFFFAOYSA-N	0	0	188.190	0.447	10	30		ACEERN
N#CCc1noc([C@H]2CCCO2)n1	73641358	169105110	/nfs/dbraw/zinc/10/51/10/169105110.db2.gz	AAIYEUXNVRSTGT-ZCFIWIBFSA-N	0	0	179.179	0.987	10	30		ACEERN
N#CCc1nnc([C@@H](N)CS)o1	83340908	169105139	/nfs/dbraw/zinc/10/51/39/169105139.db2.gz	MYEFLSOHTFKVOH-BYPYZUCNSA-N	0	0	184.224	0.065	10	30		ACEERN
N#CCn1c(N)nc2cccnc21	75947234	169105159	/nfs/dbraw/zinc/10/51/59/169105159.db2.gz	LUBIYEYSZLKSGJ-UHFFFAOYSA-N	0	0	173.179	0.537	10	30		ACEERN
N#CCn1c(=O)cnc2ccccc21	19423358	169105167	/nfs/dbraw/zinc/10/51/67/169105167.db2.gz	AZPGSADLMPAEIY-UHFFFAOYSA-N	0	0	185.186	0.920	10	30		ACEERN
N#CCn1nnc(C#N)c1C1CC1	62295558	169105173	/nfs/dbraw/zinc/10/51/73/169105173.db2.gz	VFUYOUAKLDHAQF-UHFFFAOYSA-N	0	0	173.179	0.551	10	30		ACEERN
N#CCn1c(C=O)nc2cccnc21	76080877	169105219	/nfs/dbraw/zinc/10/52/19/169105219.db2.gz	KXMXIRLUVLHSDF-UHFFFAOYSA-N	0	0	186.174	0.767	10	30		ACEERN
N#CCn1c(=O)[nH]c2cc(N)ccc21	75946262	169105233	/nfs/dbraw/zinc/10/52/33/169105233.db2.gz	ZIDCWFZTDFONCD-UHFFFAOYSA-N	0	0	188.190	0.435	10	30		ACEERN
N#CCc1nnc([C@H]2CCCCN2)o1	83341763	169105258	/nfs/dbraw/zinc/10/52/58/169105258.db2.gz	PAALFLBQBBOGNG-SSDOTTSWSA-N	0	0	192.222	0.950	10	30		ACEERN
N#CCc1nnc([C@@H]2CCCCN2)o1	83341762	169105279	/nfs/dbraw/zinc/10/52/79/169105279.db2.gz	PAALFLBQBBOGNG-ZETCQYMHSA-N	0	0	192.222	0.950	10	30		ACEERN
N#CCn1c(=O)[nH]c2cccnc21	75946254	169105336	/nfs/dbraw/zinc/10/53/36/169105336.db2.gz	ZHACBQSTMWGKAN-UHFFFAOYSA-N	0	0	174.163	0.248	10	30		ACEERN
N#CCc1ncccc1O	34157524	169105355	/nfs/dbraw/zinc/10/53/55/169105355.db2.gz	KXCLEESYGWKEHV-UHFFFAOYSA-N	0	0	134.138	0.853	10	30		ACEERN
N#CCc1ncno1	82411874	169105359	/nfs/dbraw/zinc/10/53/59/169105359.db2.gz	YJXXJCPHVNBBJP-UHFFFAOYSA-N	0	0	109.088	0.136	10	30		ACEERN
N#CCc1nccn2cncc12	89195417	169105383	/nfs/dbraw/zinc/10/53/83/169105383.db2.gz	PUDYQYQBQIYGBK-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
N#CCn1nnc(C#N)c1C1CCC1	62295934	169105401	/nfs/dbraw/zinc/10/54/01/169105401.db2.gz	HTAKKMQEUQCAOF-UHFFFAOYSA-N	0	0	187.206	0.941	10	30		ACEERN
N#CCn1ncc2ccccc2c1=O	19434502	169105416	/nfs/dbraw/zinc/10/54/16/169105416.db2.gz	ODRPNSGCZYDCSV-UHFFFAOYSA-N	0	0	185.186	0.920	10	30		ACEERN
N#CCn1c2c([nH]c1=O)CCCC2	76094929	169105418	/nfs/dbraw/zinc/10/54/18/169105418.db2.gz	KJDQEWXNEJTMSP-UHFFFAOYSA-N	0	0	177.207	0.579	10	30		ACEERN
N#CCn1cccc1C=O	33508899	169105455	/nfs/dbraw/zinc/10/54/55/169105455.db2.gz	FOBIVDTUKLUMAX-UHFFFAOYSA-N	0	0	134.138	0.824	10	30		ACEERN
N#CCn1ccnc1[N+](=O)[O-]	13207529	169105474	/nfs/dbraw/zinc/10/54/74/169105474.db2.gz	KDTKNVAQVQTTAM-UHFFFAOYSA-N	0	0	152.113	0.315	10	30		ACEERN
N#CCn1c(=O)[nH]c2cc(F)ccc21	75946267	169105609	/nfs/dbraw/zinc/10/56/09/169105609.db2.gz	XATRTSRQWVTSAW-UHFFFAOYSA-N	0	0	191.165	0.992	10	30		ACEERN
N#CCn1ccsc1=N	100229281	169105615	/nfs/dbraw/zinc/10/56/15/169105615.db2.gz	TZLHHUSMFYGJII-UHFFFAOYSA-N	0	0	139.183	0.553	10	30		ACEERN
N#CCc1ncns1	82411475	169105671	/nfs/dbraw/zinc/10/56/71/169105671.db2.gz	WDKHCMKXYDNHMA-UHFFFAOYSA-N	0	0	125.156	0.604	10	30		ACEERN
N#CCn1c(=O)[nH]c2cccc(F)c21	75946265	169105675	/nfs/dbraw/zinc/10/56/75/169105675.db2.gz	GNVKRTPFBCLIKY-UHFFFAOYSA-N	0	0	191.165	0.992	10	30		ACEERN
N#CNC1=CC(=O)C(=O)c2ccccc21	62720469	169105678	/nfs/dbraw/zinc/10/56/78/169105678.db2.gz	JVEKDDFECSVKFM-UHFFFAOYSA-N	0	0	198.181	0.864	10	30		ACEERN
N#CCn1cc(Cl)c([N+](=O)[O-])n1	2537509	169105693	/nfs/dbraw/zinc/10/56/93/169105693.db2.gz	ZIDGBMUQTWKEGI-UHFFFAOYSA-N	0	0	186.558	0.968	10	30		ACEERN
N#CN=CNc1c[nH]cn1	34060377	169105785	/nfs/dbraw/zinc/10/57/85/169105785.db2.gz	NONSGAOFENSAQO-UHFFFAOYSA-N	0	0	135.130	0.140	10	30		ACEERN
N#CCn1nnc2c1CCCC2	62430354	169105884	/nfs/dbraw/zinc/10/58/84/169105884.db2.gz	IDUIUXQPRBJCNW-UHFFFAOYSA-N	0	0	162.196	0.680	10	30		ACEERN
N#CCn1nnc(C=O)c1C1CCC1	62295936	169105891	/nfs/dbraw/zinc/10/58/91/169105891.db2.gz	BUBINMADOKTGKK-UHFFFAOYSA-N	0	0	190.206	0.882	10	30		ACEERN
N#CCn1nnc(C=O)c1C1CC1	62295559	169105934	/nfs/dbraw/zinc/10/59/34/169105934.db2.gz	VGNVHCIVNAAPRB-UHFFFAOYSA-N	0	0	176.179	0.492	10	30		ACEERN
N#CCn1ncc2c1CCCC2=O	82823459	169105979	/nfs/dbraw/zinc/10/59/79/169105979.db2.gz	ILKHVRWLMCABMP-UHFFFAOYSA-N	0	0	175.191	0.926	10	30		ACEERN
N#CCn1c(=O)oc2cccnc21	57793123	169106053	/nfs/dbraw/zinc/10/60/53/169106053.db2.gz	IJJGPJBMWSXJLU-UHFFFAOYSA-N	0	0	175.147	0.513	10	30		ACEERN
N#CCn1nnc(CO)c1C1CCC1	62295933	169106109	/nfs/dbraw/zinc/10/61/09/169106109.db2.gz	TWMJGHBQEHHDGF-UHFFFAOYSA-N	0	0	192.222	0.561	10	30		ACEERN
N#CCc1nnnn1-c1ccccc1	20216211	169106116	/nfs/dbraw/zinc/10/61/16/169106116.db2.gz	NPZOHMZHEYFQST-UHFFFAOYSA-N	0	0	185.190	0.728	10	30		ACEERN
N#CCc1nc2cccnc2n1N	75973523	169106156	/nfs/dbraw/zinc/10/61/56/169106156.db2.gz	YNXZLVDQZAXKSQ-UHFFFAOYSA-N	0	0	173.179	0.211	10	30		ACEERN
N#CCn1cnc2cccnc21	75935088	169106312	/nfs/dbraw/zinc/10/63/12/169106312.db2.gz	PSIRPWMKXXFPGI-UHFFFAOYSA-N	0	0	158.164	0.955	10	30		ACEERN
N#CCc1noc(-c2cnccn2)n1	73641307	169106319	/nfs/dbraw/zinc/10/63/19/169106319.db2.gz	PBVXSOVLZDBVNF-UHFFFAOYSA-N	0	0	187.162	0.593	10	30		ACEERN
N#CCn1nnc(CO)c1C1CC1	62295556	169106422	/nfs/dbraw/zinc/10/64/22/169106422.db2.gz	AXOZUXMPNARFTC-UHFFFAOYSA-N	0	0	178.195	0.171	10	30		ACEERN
N#CCc1nc2ccccc2n1N	75973522	169106432	/nfs/dbraw/zinc/10/64/32/169106432.db2.gz	UUTZCSFSBIYUSP-UHFFFAOYSA-N	0	0	172.191	0.816	10	30		ACEERN
N#CCc1nnc(C2(N)CC2)o1	83339764	169106463	/nfs/dbraw/zinc/10/64/63/169106463.db2.gz	VTYXVAUZQQPUHN-UHFFFAOYSA-N	0	0	164.168	0.083	10	30		ACEERN
N#CCc1noc([C@@H]2CCCO2)n1	73641360	169106496	/nfs/dbraw/zinc/10/64/96/169106496.db2.gz	AAIYEUXNVRSTGT-LURJTMIESA-N	0	0	179.179	0.987	10	30		ACEERN
N#CCn1ccc(=O)cc1	33509383	169106547	/nfs/dbraw/zinc/10/65/47/169106547.db2.gz	PCFBIPVGTIHCNJ-UHFFFAOYSA-N	0	0	134.138	0.372	10	30		ACEERN
N#CCn1ccc2ncncc2c1=O	72416928	169106554	/nfs/dbraw/zinc/10/65/54/169106554.db2.gz	PYRALIAAYKDXHT-UHFFFAOYSA-N	0	0	186.174	0.315	10	30		ACEERN
N#CCn1c(=O)[nH]c2ccc(F)cc21	75946266	169106589	/nfs/dbraw/zinc/10/65/89/169106589.db2.gz	UNBIPVAMRISAME-UHFFFAOYSA-N	0	0	191.165	0.992	10	30		ACEERN
N#CCn1cc(F)ccc1=O	57834231	169106602	/nfs/dbraw/zinc/10/66/02/169106602.db2.gz	HJHNKQKJNMBJMZ-UHFFFAOYSA-N	0	0	152.128	0.511	10	30		ACEERN
N#CCc1nc2ccccc2[nH]c1=O	104355687	169106643	/nfs/dbraw/zinc/10/66/43/169106643.db2.gz	FXGNZQSNDABMCN-UHFFFAOYSA-N	0	0	185.186	0.989	10	30		ACEERN
N#CCc1nncc(N2CCCC2)n1	26471928	169106675	/nfs/dbraw/zinc/10/66/75/169106675.db2.gz	RYEBXQPQUJLNPO-UHFFFAOYSA-N	0	0	189.222	0.538	10	30		ACEERN
N#CCn1c(C#N)nc2cccnc21	76083271	169106678	/nfs/dbraw/zinc/10/66/78/169106678.db2.gz	BNIMQHRAKSZMRJ-UHFFFAOYSA-N	0	0	183.174	0.827	10	30		ACEERN
N#CCn1c(=NN)[nH]c2ccccc21	75948928	169106680	/nfs/dbraw/zinc/10/66/80/169106680.db2.gz	JHGMUTOWQDIPHD-UHFFFAOYSA-N	0	0	187.206	0.845	10	30		ACEERN
N#C[C@@H]1CCO1	82411900	169107455	/nfs/dbraw/zinc/10/74/55/169107455.db2.gz	SHMLZNJGRQRUSC-BYPYZUCNSA-N	0	0	83.090	0.299	10	30		ACEERN
N#C[C@@H]1CC[C@@H]2CC(=O)N[C@H]12	39095053	169107482	/nfs/dbraw/zinc/10/74/82/169107482.db2.gz	HLCPPNSDQMMFJL-CHKWXVPMSA-N	0	0	150.181	0.425	10	30		ACEERN
N#C[C@@H]1CN=C(c2ccccc2)N1	75561056	169107495	/nfs/dbraw/zinc/10/74/95/169107495.db2.gz	DXZWKAFLYYRUNE-SECBINFHSA-N	0	0	171.203	0.929	10	30		ACEERN
N#C[C@@H]1CCC(=O)NC1	72231447	169107532	/nfs/dbraw/zinc/10/75/32/169107532.db2.gz	FXTGTOXQIWOZCB-YFKPBYRVSA-N	0	0	124.143	0.036	10	30		ACEERN
N#C[C@@H]1CCCCC[C@@H]1NCC(N)=O	54824472	169107624	/nfs/dbraw/zinc/10/76/24/169107624.db2.gz	ZHVLFZBFGQPPFP-IUCAKERBSA-N	0	0	195.266	0.534	10	30		ACEERN
N#C[C@@H]1CCN(C(=O)C(F)(F)F)C1	40442760	169107772	/nfs/dbraw/zinc/10/77/72/169107772.db2.gz	SRXFFBMVDLPUQR-YFKPBYRVSA-N	0	0	192.140	0.921	10	30		ACEERN
N#C[C@@H]1CC[C@@H]2OCCN12	39078398	169107789	/nfs/dbraw/zinc/10/77/89/169107789.db2.gz	YXTMYGSFVQGUSA-BQBZGAKWSA-N	0	0	138.170	0.331	10	30		ACEERN
N#C[C@@H]1CC=CC[C@@H]1C(N)=O	39064675	169107969	/nfs/dbraw/zinc/10/79/69/169107969.db2.gz	RAZDJOCBSNAZOF-BQBZGAKWSA-N	0	0	150.181	0.578	10	30		ACEERN
N#C[C@@H]1CCCCS1(=O)=O	82405500	169108124	/nfs/dbraw/zinc/10/81/24/169108124.db2.gz	AQHOCKPBNVGPPY-LURJTMIESA-N	0	0	159.210	0.477	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)C1CC1	58517976	169108127	/nfs/dbraw/zinc/10/81/27/169108127.db2.gz	LZVCGIFIIRQZDW-QMMMGPOBSA-N	0	0	164.208	0.911	10	30		ACEERN
N#C[C@@H]1CCCCC[C@H]1NCC(N)=O	54824470	169108147	/nfs/dbraw/zinc/10/81/47/169108147.db2.gz	ZHVLFZBFGQPPFP-DTWKUNHWSA-N	0	0	195.266	0.534	10	30		ACEERN
N#C[C@@H]1CC[C@@H](C=O)S1	197041152	169108202	/nfs/dbraw/zinc/10/82/02/169108202.db2.gz	SCVIABLZAWUBJG-WDSKDSINSA-N	0	0	141.195	0.973	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)[C@H]1CCCO1	57489263	169108328	/nfs/dbraw/zinc/10/83/28/169108328.db2.gz	NRPOHMXDTSLCJG-DTWKUNHWSA-N	0	0	194.234	0.680	10	30		ACEERN
N#C[C@@H]1CN1C(=O)c1ccco1	39065721	169108461	/nfs/dbraw/zinc/10/84/61/169108461.db2.gz	HQKPDGYGWXVHJZ-ZMMDDIOLSA-N	0	0	162.148	0.628	10	30		ACEERN
N#C[C@@H]1CCCCNC1=O	19813941	169108482	/nfs/dbraw/zinc/10/84/82/169108482.db2.gz	XFRLKSXYOZYITK-LURJTMIESA-N	0	0	138.170	0.426	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1C(N)=O	39064768	169108524	/nfs/dbraw/zinc/10/85/24/169108524.db2.gz	LPDBVTVKQRZLSL-NKWVEPMBSA-N	0	0	152.197	0.802	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1NCC(N)=O	54824465	169108555	/nfs/dbraw/zinc/10/85/55/169108555.db2.gz	HLRCMLDQJWPGHP-YUMQZZPRSA-N	0	0	181.239	0.144	10	30		ACEERN
N#C[C@@H]1CCC[C@H](C#N)N1N	39048543	169108561	/nfs/dbraw/zinc/10/85/61/169108561.db2.gz	OYECZSBABBKRBR-KNVOCYPGSA-N	0	0	150.185	0.130	10	30		ACEERN
N#C[C@@H]1CC[C@@H]1C(N)=O	1606838	169108612	/nfs/dbraw/zinc/10/86/12/169108612.db2.gz	BQALVXXDDBQMEL-WHFBIAKZSA-N	0	0	124.143	0.021	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1NCC(N)=O	54824466	169108623	/nfs/dbraw/zinc/10/86/23/169108623.db2.gz	HLRCMLDQJWPGHP-JGVFFNPUSA-N	0	0	181.239	0.144	10	30		ACEERN
N#C[C@@H]1CCCCN1O	104831394	169108664	/nfs/dbraw/zinc/10/86/64/169108664.db2.gz	RPPJLQGTSXPSOR-LURJTMIESA-N	0	0	126.159	0.754	10	30		ACEERN
N#C[C@@H]1CC[C@H]1C(N)=O	1606836	169108676	/nfs/dbraw/zinc/10/86/76/169108676.db2.gz	BQALVXXDDBQMEL-CRCLSJGQSA-N	0	0	124.143	0.021	10	30		ACEERN
N#C[C@@H]1CN1C(=O)C1CC1	39063575	169108707	/nfs/dbraw/zinc/10/87/07/169108707.db2.gz	PMFRHTXYHJOLAB-VJSCVCEBSA-N	0	0	136.154	0.131	10	30		ACEERN
N#C[C@@H]1CC[C@H]2OCCN12	39078397	169108709	/nfs/dbraw/zinc/10/87/09/169108709.db2.gz	YXTMYGSFVQGUSA-NKWVEPMBSA-N	0	0	138.170	0.331	10	30		ACEERN
N#C[C@@H]1CN1C(=O)Nc1cccnc1	27559611	169108722	/nfs/dbraw/zinc/10/87/22/169108722.db2.gz	LPRMNMQOAKIGTM-UOGPZTOASA-N	0	0	188.190	0.821	10	30		ACEERN
N#C[C@@H]1CCC[C@@H](C#N)N1N	39048542	169108823	/nfs/dbraw/zinc/10/88/23/169108823.db2.gz	OYECZSBABBKRBR-BQBZGAKWSA-N	0	0	150.185	0.130	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1C(N)=O	39064767	169108837	/nfs/dbraw/zinc/10/88/37/169108837.db2.gz	LPDBVTVKQRZLSL-BQBZGAKWSA-N	0	0	152.197	0.802	10	30		ACEERN
N#C[C@@H]1CC[C@H](C=O)S1	197041171	169108856	/nfs/dbraw/zinc/10/88/56/169108856.db2.gz	SCVIABLZAWUBJG-NTSWFWBYSA-N	0	0	141.195	0.973	10	30		ACEERN
N#C[C@@H]1CC[C@H]2CC(=O)N[C@H]21	39095049	169108873	/nfs/dbraw/zinc/10/88/73/169108873.db2.gz	HLCPPNSDQMMFJL-VMHSAVOQSA-N	0	0	150.181	0.425	10	30		ACEERN
N#C[C@@H]1CCCNC1=O	72231513	169108881	/nfs/dbraw/zinc/10/88/81/169108881.db2.gz	XKAGIQCJYMYNJA-YFKPBYRVSA-N	0	0	124.143	0.036	10	30		ACEERN
N#C[C@@H]1CN1c1ncccn1	39052882	169108982	/nfs/dbraw/zinc/10/89/82/169108982.db2.gz	WOPMQDWGYMZXCB-TZRNXQDGSA-N	0	0	146.153	0.189	10	30		ACEERN
N#C[C@@H]1COC(=O)O1	90755509	169108994	/nfs/dbraw/zinc/10/89/94/169108994.db2.gz	DNMSBVYZDQGYLU-GSVOUGTGSA-N	0	0	113.072	0.045	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCO1	57489258	169108998	/nfs/dbraw/zinc/10/89/98/169108998.db2.gz	NRPOHMXDTSLCJG-IUCAKERBSA-N	0	0	194.234	0.680	10	30		ACEERN
N#C[C@@]1(NCCO)CCCSC1	61590483	169109327	/nfs/dbraw/zinc/10/93/27/169109327.db2.gz	ZIGTUJGZPGOSDQ-QMMMGPOBSA-N	0	0	186.280	0.358	10	30		ACEERN
N#C[C@@]12CCCN1C(=O)CC2	75538779	169109405	/nfs/dbraw/zinc/10/94/05/169109405.db2.gz	BZGMLYBFFFPAPS-QMMMGPOBSA-N	0	0	150.181	0.665	10	30		ACEERN
N#CC1N=C(Br)N[C@H]1C#N	196774806	169109472	/nfs/dbraw/zinc/10/94/72/169109472.db2.gz	YVDNGDIMAUNXHV-IMJSIDKUSA-N	0	0	199.011	0.125	10	30		ACEERN
N#C[C@@]1(N)CCOC2(CCC2)C1	82402901	169109522	/nfs/dbraw/zinc/10/95/22/169109522.db2.gz	YGXPRSGRFOPXGR-MRVPVSSYSA-N	0	0	166.224	0.941	10	30		ACEERN
N#C[C@@H]1OCCCC1=O	82411498	169109605	/nfs/dbraw/zinc/10/96/05/169109605.db2.gz	BBPBXVCVMHFNAY-LURJTMIESA-N	0	0	125.127	0.258	10	30		ACEERN
N#C[C@@]1(N)CCN(C2CC2)C1	61990834	169109647	/nfs/dbraw/zinc/10/96/47/169109647.db2.gz	LWCHRAWQPIAFSA-QMMMGPOBSA-N	0	0	151.213	0.076	10	30		ACEERN
N#C[C@@H]1C[C@@H]2COC(=O)N2C1	39294471	169109674	/nfs/dbraw/zinc/10/96/74/169109674.db2.gz	LIKXHCCHLKBPFG-NTSWFWBYSA-N	0	0	152.153	0.351	10	30		ACEERN
N#C[C@H](C=O)c1ccncn1	39053052	169109706	/nfs/dbraw/zinc/10/97/06/169109706.db2.gz	QLYRBYOOLRYWAC-ZCFIWIBFSA-N	0	0	147.137	0.283	10	30		ACEERN
N#C[C@@]1(N2CCOCC2)CCSC1	33579604	169109735	/nfs/dbraw/zinc/10/97/35/169109735.db2.gz	YBWQVWYKKNEJDD-VIFPVBQESA-N	0	0	198.291	0.718	10	30		ACEERN
N#C[C@@]1(N)CCCSC1	61590323	169109770	/nfs/dbraw/zinc/10/97/70/169109770.db2.gz	AFZYFRRLSPRLHU-LURJTMIESA-N	0	0	142.227	0.734	10	30		ACEERN
N#C[C@@]1(C(N)=O)CC1(F)F	39064582	169109822	/nfs/dbraw/zinc/10/98/22/169109822.db2.gz	AURFYZIGMTTYMM-SCSAIBSYSA-N	0	0	146.096	0.021	10	30		ACEERN
N#C[C@@]12CC[C@@H](OC1)[C@@H](O)C2	91305795	169109837	/nfs/dbraw/zinc/10/98/37/169109837.db2.gz	HEQMUMBWMDQDQR-RNJXMRFFSA-N	0	0	153.181	0.440	10	30		ACEERN
N#C[C@@H]1CON2CCCC(=O)[C@H]12	75547147	169109854	/nfs/dbraw/zinc/10/98/54/169109854.db2.gz	RWMFNJOHSRVVQS-SVRRBLITSA-N	0	0	166.180	0.105	10	30		ACEERN
N#C[C@@H]1NC[C@@H]2CCC[C@@H]21	24258458	169109903	/nfs/dbraw/zinc/10/99/03/169109903.db2.gz	YVJNNEITXBTHSZ-FXQIFTODSA-N	0	0	136.198	0.898	10	30		ACEERN
N#C[C@@]1(c2ccccc2)N=CNC1=N	75576501	169109923	/nfs/dbraw/zinc/10/99/23/169109923.db2.gz	YBJTZBXYVGTWCU-JTQLQIEISA-N	0	0	184.202	0.805	10	30		ACEERN
N#C[C@@]1(CO)OC12CCCC2	39111633	169109940	/nfs/dbraw/zinc/10/99/40/169109940.db2.gz	YSJWVGFHUBLRIO-QMMMGPOBSA-N	0	0	153.181	0.584	10	30		ACEERN
N#C[C@@H]1C[C@H]2COC(=O)N2C1	39294467	169109992	/nfs/dbraw/zinc/10/99/92/169109992.db2.gz	LIKXHCCHLKBPFG-WDSKDSINSA-N	0	0	152.153	0.351	10	30		ACEERN
N#CC1CSCCC1=O	82409993	169110010	/nfs/dbraw/zinc/11/00/10/169110010.db2.gz	JAJRZRAHPDQCQZ-RXMQYKEDSA-N	0	0	141.195	0.832	10	30		ACEERN
N#C[C@@]1(N)CCOC2(CC2)C1	82407674	169110057	/nfs/dbraw/zinc/11/00/57/169110057.db2.gz	BPRFVDLHLPHOCD-SSDOTTSWSA-N	0	0	152.197	0.550	10	30		ACEERN
N#C[C@@]1(c2ccccc2)CCNC1=O	75577181	169110349	/nfs/dbraw/zinc/11/03/49/169110349.db2.gz	YXLKCFDHYXYELA-LLVKDONJSA-N	0	0	186.214	0.968	10	30		ACEERN
N#C[C@H](C1CC1)n1cnnc1	19058358	169110405	/nfs/dbraw/zinc/11/04/05/169110405.db2.gz	GVNUJUOOBVPWPU-SSDOTTSWSA-N	0	0	148.169	0.753	10	30		ACEERN
N#C[C@H](C1CC1)N1CCOCC1	41047665	169110406	/nfs/dbraw/zinc/11/04/06/169110406.db2.gz	JCTUTVSQWWAZRD-SECBINFHSA-N	0	0	166.224	0.621	10	30		ACEERN
N#C[C@@]12CC[C@@H](OC1)[C@H](O)C2	91305798	169110445	/nfs/dbraw/zinc/11/04/45/169110445.db2.gz	HEQMUMBWMDQDQR-PRJMDXOYSA-N	0	0	153.181	0.440	10	30		ACEERN
N#C[C@@]1(NC2CC2)CN2CCC1CC2	36924767	169110447	/nfs/dbraw/zinc/11/04/47/169110447.db2.gz	KFOCINXBTCLXAB-LLVKDONJSA-N	0	0	191.278	0.726	10	30		ACEERN
N#C[C@@]1(N)CCCOC1	34549447	169110457	/nfs/dbraw/zinc/11/04/57/169110457.db2.gz	SCSBLNWFFOGJEP-LURJTMIESA-N	0	0	126.159	0.018	10	30		ACEERN
N#C[C@@]1(N)CCOC2(CCOCC2)C1	82385764	169110500	/nfs/dbraw/zinc/11/05/00/169110500.db2.gz	HZSLFWSSSZJBLJ-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@@]1(NCCCO)CCSC1	53708429	169110615	/nfs/dbraw/zinc/11/06/15/169110615.db2.gz	AALZCTOJUXAIII-QMMMGPOBSA-N	0	0	186.280	0.358	10	30		ACEERN
N#C[C@H](C=O)c1ccccn1	39050137	169110667	/nfs/dbraw/zinc/11/06/67/169110667.db2.gz	HNLCJTGYFATTHD-SSDOTTSWSA-N	0	0	146.149	0.888	10	30		ACEERN
N#C[C@@H]1CON2CCCC(=O)[C@@H]12	75547149	169110705	/nfs/dbraw/zinc/11/07/05/169110705.db2.gz	RWMFNJOHSRVVQS-HTRCEHHLSA-N	0	0	166.180	0.105	10	30		ACEERN
N#C[C@@H]1NC[C@@H]2CCC[C@H]21	98091414	169110763	/nfs/dbraw/zinc/11/07/63/169110763.db2.gz	YVJNNEITXBTHSZ-RNJXMRFFSA-N	0	0	136.198	0.898	10	30		ACEERN
N#C[C@@]1(N)C[C@@H]2C=C[C@H]1C2	32213456	169110802	/nfs/dbraw/zinc/11/08/02/169110802.db2.gz	WBMPOETZDIKABD-CSMHCCOUSA-N	0	0	134.182	0.803	10	30		ACEERN
N#C[C@@]1(N)COc2cc(O)ccc21	22163843	169110840	/nfs/dbraw/zinc/11/08/40/169110840.db2.gz	NRVLUAXWWOGWGD-SECBINFHSA-N	0	0	176.175	0.462	10	30		ACEERN
N#C[C@H](CSCCO)NC1CC1	45333301	169111037	/nfs/dbraw/zinc/11/10/37/169111037.db2.gz	JQMKJTWNLQZCGN-MRVPVSSYSA-N	0	0	186.280	0.356	10	30		ACEERN
N#C[C@H](CO)CC1CCOCC1	63064173	169111191	/nfs/dbraw/zinc/11/11/91/169111191.db2.gz	DPMUSIOJOFZEFU-SECBINFHSA-N	0	0	169.224	0.935	10	30		ACEERN
N#C[C@H](CO)c1cnccn1	63064393	169111193	/nfs/dbraw/zinc/11/11/93/169111193.db2.gz	BPHIOMWSRBKRID-ZCFIWIBFSA-N	0	0	149.153	0.076	10	30		ACEERN
N#C[C@H]1CCC[C@H]1N1CCNC(=O)C1	37146393	169111251	/nfs/dbraw/zinc/11/12/51/169111251.db2.gz	DJPWWLPFANACNP-RKDXNWHRSA-N	0	0	193.250	0.110	10	30		ACEERN
N#C[C@H]1CC(=O)N(C[C@H]2CCCO2)C1	11893894	169111274	/nfs/dbraw/zinc/11/12/74/169111274.db2.gz	FEHQGPHBKNCSQD-RKDXNWHRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@H]1CC[C@H]2OCCN12	216029291	169111279	/nfs/dbraw/zinc/11/12/79/169111279.db2.gz	YXTMYGSFVQGUSA-RNFRBKRXSA-N	0	0	138.170	0.331	10	30		ACEERN
N#C[C@H]1CCCCS1(=O)=O	82405501	169111348	/nfs/dbraw/zinc/11/13/48/169111348.db2.gz	AQHOCKPBNVGPPY-ZCFIWIBFSA-N	0	0	159.210	0.477	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1NCC(N)=O	54824467	169111382	/nfs/dbraw/zinc/11/13/82/169111382.db2.gz	HLRCMLDQJWPGHP-SFYZADRCSA-N	0	0	181.239	0.144	10	30		ACEERN
N#C[C@H]1CC(=O)N(C[C@@H]2CCCO2)C1	11893888	169111440	/nfs/dbraw/zinc/11/14/40/169111440.db2.gz	FEHQGPHBKNCSQD-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1C(N)=O	39064770	169111552	/nfs/dbraw/zinc/11/15/52/169111552.db2.gz	LPDBVTVKQRZLSL-RNFRBKRXSA-N	0	0	152.197	0.802	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1C(N)=O	39064769	169111565	/nfs/dbraw/zinc/11/15/65/169111565.db2.gz	LPDBVTVKQRZLSL-RQJHMYQMSA-N	0	0	152.197	0.802	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)C1CC1	58517974	169111572	/nfs/dbraw/zinc/11/15/72/169111572.db2.gz	LZVCGIFIIRQZDW-MRVPVSSYSA-N	0	0	164.208	0.911	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)[C@@H]1CCCO1	57489255	169111599	/nfs/dbraw/zinc/11/15/99/169111599.db2.gz	NRPOHMXDTSLCJG-BDAKNGLRSA-N	0	0	194.234	0.680	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1N1CCNC(=O)C1	37146395	169111657	/nfs/dbraw/zinc/11/16/57/169111657.db2.gz	DJPWWLPFANACNP-BDAKNGLRSA-N	0	0	193.250	0.110	10	30		ACEERN
N#C[C@H]1CC[C@@H]1C(N)=O	1606837	169111748	/nfs/dbraw/zinc/11/17/48/169111748.db2.gz	BQALVXXDDBQMEL-UHNVWZDZSA-N	0	0	124.143	0.021	10	30		ACEERN
N#C[C@H]1CCC[C@H](C#N)N1N	39048732	169111826	/nfs/dbraw/zinc/11/18/26/169111826.db2.gz	OYECZSBABBKRBR-RNFRBKRXSA-N	0	0	150.185	0.130	10	30		ACEERN
N#C[C@H]1CC[C@@H]2OCCN21	216029247	169111891	/nfs/dbraw/zinc/11/18/91/169111891.db2.gz	YXTMYGSFVQGUSA-RQJHMYQMSA-N	0	0	138.170	0.331	10	30		ACEERN
N#Cc1cc[nH]c1N	39122777	169111914	/nfs/dbraw/zinc/11/19/14/169111914.db2.gz	IQUBIDKIBJKTKM-SCSAIBSYSA-N	0	0	107.116	0.011	10	30		ACEERN
N#C[C@H]1CCCCN1O	104831396	169111939	/nfs/dbraw/zinc/11/19/39/169111939.db2.gz	RPPJLQGTSXPSOR-ZCFIWIBFSA-N	0	0	126.159	0.754	10	30		ACEERN
N#C[C@H]1CCC(=O)NC1	72231448	169111942	/nfs/dbraw/zinc/11/19/42/169111942.db2.gz	FXTGTOXQIWOZCB-RXMQYKEDSA-N	0	0	124.143	0.036	10	30		ACEERN
N#C[C@H]1CC[C@@H](C=O)S1	45793376	169111970	/nfs/dbraw/zinc/11/19/70/169111970.db2.gz	SCVIABLZAWUBJG-RITPCOANSA-N	0	0	141.195	0.973	10	30		ACEERN
N#C[C@H]1C=C(OC2CC2)C=N[C@H]1N	95734911	169112055	/nfs/dbraw/zinc/11/20/55/169112055.db2.gz	UDTMARDNESEWQM-HZGVNTEJSA-N	0	0	177.207	0.558	10	30		ACEERN
N#C[C@H]1CCCNC1=O	72231512	169112068	/nfs/dbraw/zinc/11/20/68/169112068.db2.gz	XKAGIQCJYMYNJA-RXMQYKEDSA-N	0	0	124.143	0.036	10	30		ACEERN
N#C[C@H]1CC[C@H](C=O)S1	45793373	169112095	/nfs/dbraw/zinc/11/20/95/169112095.db2.gz	SCVIABLZAWUBJG-PHDIDXHHSA-N	0	0	141.195	0.973	10	30		ACEERN
N#C[C@H]1CC[C@@H](C(N)=O)CC1	100091902	169112120	/nfs/dbraw/zinc/11/21/20/169112120.db2.gz	CNJKDSZYFGSKDG-LJGSYFOKSA-N	0	0	152.197	0.802	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1NCC(N)=O	54824468	169112123	/nfs/dbraw/zinc/11/21/23/169112123.db2.gz	HLRCMLDQJWPGHP-HTQZYQBOSA-N	0	0	181.239	0.144	10	30		ACEERN
N#C[C@H]1CCCCNC1=O	19813938	169112127	/nfs/dbraw/zinc/11/21/27/169112127.db2.gz	XFRLKSXYOZYITK-ZCFIWIBFSA-N	0	0	138.170	0.426	10	30		ACEERN
N#C[C@H]1CCO1	82411901	169112145	/nfs/dbraw/zinc/11/21/45/169112145.db2.gz	SHMLZNJGRQRUSC-SCSAIBSYSA-N	0	0	83.090	0.299	10	30		ACEERN
N#C[C@H]1CC[C@H]1C(N)=O	1606835	169112171	/nfs/dbraw/zinc/11/21/71/169112171.db2.gz	BQALVXXDDBQMEL-RFZPGFLSSA-N	0	0	124.143	0.021	10	30		ACEERN
N#C[C@H]1CC[C@@H]2CC(=O)N[C@H]12	39095051	169112211	/nfs/dbraw/zinc/11/22/11/169112211.db2.gz	HLCPPNSDQMMFJL-JKMUOGBPSA-N	0	0	150.181	0.425	10	30		ACEERN
N#C[C@H]1CCCCC[C@H]1NCC(N)=O	54824469	169112345	/nfs/dbraw/zinc/11/23/45/169112345.db2.gz	ZHVLFZBFGQPPFP-RKDXNWHRSA-N	0	0	195.266	0.534	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)[C@H]1CCCO1	57489260	169112387	/nfs/dbraw/zinc/11/23/87/169112387.db2.gz	NRPOHMXDTSLCJG-RKDXNWHRSA-N	0	0	194.234	0.680	10	30		ACEERN
N#C[C@H]1CCN(C(=O)C(F)(F)F)C1	40442761	169112391	/nfs/dbraw/zinc/11/23/91/169112391.db2.gz	SRXFFBMVDLPUQR-RXMQYKEDSA-N	0	0	192.140	0.921	10	30		ACEERN
N#C[C@H]1CCCCC[C@@H]1NCC(N)=O	54824471	169112436	/nfs/dbraw/zinc/11/24/36/169112436.db2.gz	ZHVLFZBFGQPPFP-BDAKNGLRSA-N	0	0	195.266	0.534	10	30		ACEERN
N#C[C@H]1CC=CCN1	75517680	169112440	/nfs/dbraw/zinc/11/24/40/169112440.db2.gz	VPQLRRZNLIWZBA-ZCFIWIBFSA-N	0	0	108.144	0.428	10	30		ACEERN
N#C[C@H]1C=C(OC2CC2)C=N[C@@H]1N	95734915	169112530	/nfs/dbraw/zinc/11/25/30/169112530.db2.gz	UDTMARDNESEWQM-MUWHJKNJSA-N	0	0	177.207	0.558	10	30		ACEERN
N#C[C@]1(NCCCO)CCSC1	53708418	169112816	/nfs/dbraw/zinc/11/28/16/169112816.db2.gz	AALZCTOJUXAIII-MRVPVSSYSA-N	0	0	186.280	0.358	10	30		ACEERN
N#C[C@]1(N)CCOC2(CCOCC2)C1	82385763	169112821	/nfs/dbraw/zinc/11/28/21/169112821.db2.gz	HZSLFWSSSZJBLJ-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@H]1CN1C(=O)c1ccco1	39065719	169112861	/nfs/dbraw/zinc/11/28/61/169112861.db2.gz	HQKPDGYGWXVHJZ-UOQJWNSWSA-N	0	0	162.148	0.628	10	30		ACEERN
N#CC1CSCCC1=O	82409992	169112866	/nfs/dbraw/zinc/11/28/66/169112866.db2.gz	JAJRZRAHPDQCQZ-YFKPBYRVSA-N	0	0	141.195	0.832	10	30		ACEERN
N#C[C@H]1CN1C(=O)Nc1cccnc1	27559609	169112898	/nfs/dbraw/zinc/11/28/98/169112898.db2.gz	LPRMNMQOAKIGTM-OADYLZGLSA-N	0	0	188.190	0.821	10	30		ACEERN
N#C[C@H]1CN1C(=O)C1CC1	39063573	169112923	/nfs/dbraw/zinc/11/29/23/169112923.db2.gz	PMFRHTXYHJOLAB-AADKRJSRSA-N	0	0	136.154	0.131	10	30		ACEERN
N#C[C@]1(N)CCOC2(CCC2)C1	82402900	169112943	/nfs/dbraw/zinc/11/29/43/169112943.db2.gz	YGXPRSGRFOPXGR-QMMMGPOBSA-N	0	0	166.224	0.941	10	30		ACEERN
N#Cc1[nH]c(=S)[nH]c1N	5500160	169112965	/nfs/dbraw/zinc/11/29/65/169112965.db2.gz	ARWNVZNLASAGOR-UHFFFAOYSA-N	0	0	140.171	0.526	10	30		ACEERN
N#C[C@H]1CON2CCCC(=O)[C@@H]12	75547153	169113063	/nfs/dbraw/zinc/11/30/63/169113063.db2.gz	RWMFNJOHSRVVQS-POYBYMJQSA-N	0	0	166.180	0.105	10	30		ACEERN
N#C[C@]1(NC2CC2)CN2CCC1CC2	36924768	169113065	/nfs/dbraw/zinc/11/30/65/169113065.db2.gz	KFOCINXBTCLXAB-NSHDSACASA-N	0	0	191.278	0.726	10	30		ACEERN
N#C[C@]1(N)CCOC2(CC2)C1	82407673	169113094	/nfs/dbraw/zinc/11/30/94/169113094.db2.gz	BPRFVDLHLPHOCD-ZETCQYMHSA-N	0	0	152.197	0.550	10	30		ACEERN
N#C[C@H]1CSCN1	32098888	169113124	/nfs/dbraw/zinc/11/31/24/169113124.db2.gz	PRSDPVKGJUBIAA-BYPYZUCNSA-N	0	0	114.173	0.172	10	30		ACEERN
N#C[C@H]1COC(=O)O1	90755508	169113134	/nfs/dbraw/zinc/11/31/34/169113134.db2.gz	DNMSBVYZDQGYLU-VKHMYHEASA-N	0	0	113.072	0.045	10	30		ACEERN
N#CC1N=C(Br)N[C@@H]1C#N	196774793	169113192	/nfs/dbraw/zinc/11/31/92/169113192.db2.gz	YVDNGDIMAUNXHV-ZXZARUISSA-N	0	0	199.011	0.125	10	30		ACEERN
N#C[C@]1(N)CCCSC1	61590324	169113229	/nfs/dbraw/zinc/11/32/29/169113229.db2.gz	AFZYFRRLSPRLHU-ZCFIWIBFSA-N	0	0	142.227	0.734	10	30		ACEERN
N#C[C@H]1C[C@@H]2COC(=O)N2C1	39294469	169113274	/nfs/dbraw/zinc/11/32/74/169113274.db2.gz	LIKXHCCHLKBPFG-PHDIDXHHSA-N	0	0	152.153	0.351	10	30		ACEERN
N#Cc1[nH]ccc1N	98179494	169113306	/nfs/dbraw/zinc/11/33/06/169113306.db2.gz	JJGJCRMPYWIBIT-UHFFFAOYSA-N	0	0	107.116	0.469	10	30		ACEERN
N#C[C@H]1NC[C@@H]2CCC[C@H]12	24258462	169113353	/nfs/dbraw/zinc/11/33/53/169113353.db2.gz	YVJNNEITXBTHSZ-BIIVOSGPSA-N	0	0	136.198	0.898	10	30		ACEERN
N#C[C@H]1CN1c1ncccn1	39052880	169113391	/nfs/dbraw/zinc/11/33/91/169113391.db2.gz	WOPMQDWGYMZXCB-OCAOPBLFSA-N	0	0	146.153	0.189	10	30		ACEERN
N#Cc1[nH]c2nccnc2c1N	62720771	169113403	/nfs/dbraw/zinc/11/34/03/169113403.db2.gz	RXUVHHPAWICXSR-UHFFFAOYSA-N	0	0	159.152	0.412	10	30		ACEERN
N#C[C@]12CCCN1C(=O)CC2	75538777	169113406	/nfs/dbraw/zinc/11/34/06/169113406.db2.gz	BZGMLYBFFFPAPS-MRVPVSSYSA-N	0	0	150.181	0.665	10	30		ACEERN
N#C[C@H]1C[C@H]2COC(=O)N2C1	39294465	169113463	/nfs/dbraw/zinc/11/34/63/169113463.db2.gz	LIKXHCCHLKBPFG-RITPCOANSA-N	0	0	152.153	0.351	10	30		ACEERN
N#C[C@]1(N2CCOCC2)CCSC1	33579605	169113471	/nfs/dbraw/zinc/11/34/71/169113471.db2.gz	YBWQVWYKKNEJDD-SECBINFHSA-N	0	0	198.291	0.718	10	30		ACEERN
N#C[C@]1(C(N)=O)CC1(F)F	39064583	169113515	/nfs/dbraw/zinc/11/35/15/169113515.db2.gz	AURFYZIGMTTYMM-BYPYZUCNSA-N	0	0	146.096	0.021	10	30		ACEERN
N#C[C@H]1CON2CCCC(=O)[C@H]12	75547151	169113528	/nfs/dbraw/zinc/11/35/28/169113528.db2.gz	RWMFNJOHSRVVQS-XPUUQOCRSA-N	0	0	166.180	0.105	10	30		ACEERN
N#C[C@H]1OCCCC1=O	82411499	169113556	/nfs/dbraw/zinc/11/35/56/169113556.db2.gz	BBPBXVCVMHFNAY-ZCFIWIBFSA-N	0	0	125.127	0.258	10	30		ACEERN
N#C[C@]1(NCCO)CCCSC1	61590484	169113604	/nfs/dbraw/zinc/11/36/04/169113604.db2.gz	ZIGTUJGZPGOSDQ-MRVPVSSYSA-N	0	0	186.280	0.358	10	30		ACEERN
N#CC1N=C(Br)N[C@@H]1C#N	196774822	169113781	/nfs/dbraw/zinc/11/37/81/169113781.db2.gz	YVDNGDIMAUNXHV-QWWZWVQMSA-N	0	0	199.011	0.125	10	30		ACEERN
N#C[C@]1(c2ccccc2)CCNC1=O	75577182	169113796	/nfs/dbraw/zinc/11/37/96/169113796.db2.gz	YXLKCFDHYXYELA-NSHDSACASA-N	0	0	186.214	0.968	10	30		ACEERN
N#C[C@]1(N)CCCOC1	34549448	169113798	/nfs/dbraw/zinc/11/37/98/169113798.db2.gz	SCSBLNWFFOGJEP-ZCFIWIBFSA-N	0	0	126.159	0.018	10	30		ACEERN
N#C[C@]1(CO)OC12CCCC2	39111634	169113807	/nfs/dbraw/zinc/11/38/07/169113807.db2.gz	YSJWVGFHUBLRIO-MRVPVSSYSA-N	0	0	153.181	0.584	10	30		ACEERN
N#C[C@]1(N)CCN(C2CC2)C1	61990835	169113835	/nfs/dbraw/zinc/11/38/35/169113835.db2.gz	LWCHRAWQPIAFSA-MRVPVSSYSA-N	0	0	151.213	0.076	10	30		ACEERN
N#C[C@]1(c2ccccc2)N=CNC1=N	75576500	169113876	/nfs/dbraw/zinc/11/38/76/169113876.db2.gz	YBJTZBXYVGTWCU-SNVBAGLBSA-N	0	0	184.202	0.805	10	30		ACEERN
N#Cc1c(Br)ccc[n+]1[O-]	95911132	169114042	/nfs/dbraw/zinc/11/40/42/169114042.db2.gz	NDQVASSWNLWCPS-UHFFFAOYSA-N	0	0	199.007	0.954	10	30		ACEERN
N#Cc1n[nH]c2ncncc12	24553764	169114165	/nfs/dbraw/zinc/11/41/65/169114165.db2.gz	IVUZZGZAKBPNAE-UHFFFAOYSA-N	0	0	145.125	0.225	10	30		ACEERN
N#Cc1c(-c2cccs2)no[n+]1[O-]	36380030	169114281	/nfs/dbraw/zinc/11/42/81/169114281.db2.gz	RZCXHJUZHJILOV-UHFFFAOYSA-N	0	0	193.187	0.908	10	30		ACEERN
N#Cc1c(-c2ccco2)no[n+]1[O-]	13831319	169114464	/nfs/dbraw/zinc/11/44/64/169114464.db2.gz	HVNDNXAQURYIMM-UHFFFAOYSA-N	0	0	177.119	0.440	10	30		ACEERN
N#Cc1n[nH]c2[nH]c(=O)[nH]c(=S)c12	33841365	169114519	/nfs/dbraw/zinc/11/45/19/169114519.db2.gz	PQLCZZQTGRFAEX-UHFFFAOYSA-N	0	0	193.191	0.593	10	30		ACEERN
N#Cc1c[nH]c(-c2cc[nH]n2)n1	26979904	169114660	/nfs/dbraw/zinc/11/46/60/169114660.db2.gz	BODHYVYJZCJLNK-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N#Cc1cc(C(N)=O)nc(Cl)n1	75576145	169114672	/nfs/dbraw/zinc/11/46/72/169114672.db2.gz	SDCXZCPQEQINLQ-UHFFFAOYSA-N	0	0	182.570	0.101	10	30		ACEERN
N#Cc1c(N)n[nH]c1[C@H]1CCCO1	39955425	169114758	/nfs/dbraw/zinc/11/47/58/169114758.db2.gz	FYWVSWFBTRUGMV-ZCFIWIBFSA-N	0	0	178.195	0.715	10	30		ACEERN
N#Cc1c(N)n[nH]c1[C@@H]1CCCO1	39955427	169114774	/nfs/dbraw/zinc/11/47/74/169114774.db2.gz	FYWVSWFBTRUGMV-LURJTMIESA-N	0	0	178.195	0.715	10	30		ACEERN
N#Cc1c2c(c([NH3+])[n-]c1=O)CCCC2	75579145	169114786	/nfs/dbraw/zinc/11/47/86/169114786.db2.gz	PYUHLBCWTAOYTA-UHFFFAOYSA-N	0	0	189.218	0.708	10	30		ACEERN
N#Cc1cc(-n2ccc(N)n2)ccn1	61812829	169114860	/nfs/dbraw/zinc/11/48/60/169114860.db2.gz	LJROBNQAMCBVMM-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(-n2cnc(N)n2)ccn1	61812832	169114866	/nfs/dbraw/zinc/11/48/66/169114866.db2.gz	ZAZQXLLZLQYYLV-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1cc(C#N)nc(CO)c1	39063343	169114886	/nfs/dbraw/zinc/11/48/86/169114886.db2.gz	OIGLVYIUPJIVCJ-UHFFFAOYSA-N	0	0	159.148	0.317	10	30		ACEERN
N#Cc1c2[nH]cccc-2[nH]c1=O	100437009	169114889	/nfs/dbraw/zinc/11/48/89/169114889.db2.gz	NBCMHCSMMPJOBH-UHFFFAOYSA-N	0	0	159.148	0.679	10	30	in-vitro	ACEERN
N#Cc1cc(C=O)co1	82411667	169114909	/nfs/dbraw/zinc/11/49/09/169114909.db2.gz	ILCQDENRTSSPRN-UHFFFAOYSA-N	0	0	121.095	0.964	10	30		ACEERN
N#Cc1c2c([nH]c(=O)c1N)CCCC2	82391009	169114930	/nfs/dbraw/zinc/11/49/30/169114930.db2.gz	NANIIMBZDSZZJN-UHFFFAOYSA-N	0	0	189.218	0.708	10	30		ACEERN
N#Cc1cc(C#N)c(C#N)cc1N	75555724	169114951	/nfs/dbraw/zinc/11/49/51/169114951.db2.gz	XFQMCZRODMFOOO-UHFFFAOYSA-N	0	0	168.159	0.884	10	30		ACEERN
N#Cc1c2n(ccc1=O)CCC2	39081465	169114977	/nfs/dbraw/zinc/11/49/77/169114977.db2.gz	IMPJFIZKTLRAQG-UHFFFAOYSA-N	0	0	160.176	0.666	10	30		ACEERN
N#Cc1cc(/C=N\O)ccn1	39051704	169114997	/nfs/dbraw/zinc/11/49/97/169114997.db2.gz	UZTQNYALFREUOZ-YHYXMXQVSA-N	0	0	147.137	0.761	10	30		ACEERN
N#Cc1cc(C2CC2)n(CCO)n1	32006972	169115042	/nfs/dbraw/zinc/11/50/42/169115042.db2.gz	NRHNVVDEOFHMNO-UHFFFAOYSA-N	0	0	177.207	0.624	10	30		ACEERN
N#Cc1c2c(c[nH]c1=O)CCCN2	39249120	169115148	/nfs/dbraw/zinc/11/51/48/169115148.db2.gz	CUYNDMYHRLOJKH-UHFFFAOYSA-N	0	0	175.191	0.605	10	30		ACEERN
N#Cc1c[nH]cc1N	35565239	169115194	/nfs/dbraw/zinc/11/51/94/169115194.db2.gz	AXJHCHWDKIMBOE-UHFFFAOYSA-N	0	0	107.116	0.469	10	30		ACEERN
N#Cc1cc(C=O)cc(F)n1	95765681	169115222	/nfs/dbraw/zinc/11/52/22/169115222.db2.gz	HJEQUNOBJGWVIR-UHFFFAOYSA-N	0	0	150.112	0.905	10	30		ACEERN
N#Cc1c[n+]([O-])c2ccccc2n1	32210048	169115227	/nfs/dbraw/zinc/11/52/27/169115227.db2.gz	UJVAWMJYTNHGNU-UHFFFAOYSA-N	0	0	171.159	0.740	10	30		ACEERN
N#Cc1cnn2cc[nH]c12	138056050	169115263	/nfs/dbraw/zinc/11/52/63/169115263.db2.gz	JFDUSQYSPLGVQB-UHFFFAOYSA-N	0	0	132.126	0.534	10	30		ACEERN
N#Cc1c[nH]c(-c2ncc[nH]2)n1	4770524	169115296	/nfs/dbraw/zinc/11/52/96/169115296.db2.gz	UNGNUFLACKGDGL-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N#Cc1cc(C#N)c(C#N)nc1C#N	5161610	169115304	/nfs/dbraw/zinc/11/53/04/169115304.db2.gz	RRZLWIPIQKXHAS-UHFFFAOYSA-N	0	0	179.142	0.568	10	30		ACEERN
N#Cc1cc(C(=O)NCCF)ccn1	336165401	169115332	/nfs/dbraw/zinc/11/53/32/169115332.db2.gz	WUPGNWIAVGWMPX-UHFFFAOYSA-N	0	0	193.181	0.653	10	30		ACEERN
N#Cc1c2c(c[nH]c1=O)CCN2	39257845	169115425	/nfs/dbraw/zinc/11/54/25/169115425.db2.gz	JLGZPCCPVBZTCQ-UHFFFAOYSA-N	0	0	161.164	0.215	10	30		ACEERN
N#Cc1cc(C=O)cc([N+](=O)[O-])n1	95765734	169115570	/nfs/dbraw/zinc/11/55/70/169115570.db2.gz	PCYASVSLFYDPRW-UHFFFAOYSA-N	0	0	177.119	0.674	10	30		ACEERN
N#Cc1cc(C=O)ncc1N	34452771	169115571	/nfs/dbraw/zinc/11/55/71/169115571.db2.gz	GPVKPZFKCQBJMJ-UHFFFAOYSA-N	0	0	147.137	0.348	10	30		ACEERN
N#Cc1c[nH]c(C(=O)N2CCCO2)c1	336356278	169115595	/nfs/dbraw/zinc/11/55/95/169115595.db2.gz	GYIAUMKTAIDTRN-UHFFFAOYSA-N	0	0	191.190	0.664	10	30		ACEERN
N#Cc1c[nH]c(-c2nc(C#N)c[nH]2)n1	26976809	169115601	/nfs/dbraw/zinc/11/56/01/169115601.db2.gz	AIISTRZFMKYLQT-UHFFFAOYSA-N	0	0	184.162	0.543	10	30		ACEERN
N#Cc1c[nH]c(N)c1C#N	17798881	169115602	/nfs/dbraw/zinc/11/56/02/169115602.db2.gz	XPOXIENTTZMLSE-UHFFFAOYSA-N	0	0	132.126	0.340	10	30		ACEERN
N#Cc1c2c([nH]c(=O)c1N)CCC2	82399195	169115606	/nfs/dbraw/zinc/11/56/06/169115606.db2.gz	IBDWZZSLRPOGKO-UHFFFAOYSA-N	0	0	175.191	0.317	10	30		ACEERN
N#Cc1c[nH]c(-c2c[nH]cn2)n1	26966684	169115651	/nfs/dbraw/zinc/11/56/51/169115651.db2.gz	PZQZQBWLGBSZTB-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N#Cc1cc(C(=O)N2CCCO2)c[nH]1	334843150	169115659	/nfs/dbraw/zinc/11/56/59/169115659.db2.gz	USTYYNDIUSRTNU-UHFFFAOYSA-N	0	0	191.190	0.664	10	30		ACEERN
N#Cc1cc(C#N)c(N)cc1N	39135423	169115666	/nfs/dbraw/zinc/11/56/66/169115666.db2.gz	NLLAIDCVACJMDE-UHFFFAOYSA-N	0	0	158.164	0.594	10	30		ACEERN
N#Cc1c(OC2CC2)ccnc1CN	95723164	169115674	/nfs/dbraw/zinc/11/56/74/169115674.db2.gz	DXNYSNNWLMCIGC-UHFFFAOYSA-N	0	0	189.218	0.953	10	30		ACEERN
N#Cc1cc(C=O)cc(C#N)n1	95765732	169115691	/nfs/dbraw/zinc/11/56/91/169115691.db2.gz	WNCSUIQPRYMNSE-UHFFFAOYSA-N	0	0	157.132	0.637	10	30		ACEERN
N#Cc1c2c(c[nH]c1=O)CCCO2	75566147	169115719	/nfs/dbraw/zinc/11/57/19/169115719.db2.gz	WSSPCGPMHJYJCB-UHFFFAOYSA-N	0	0	176.175	0.572	10	30		ACEERN
N#Cc1c(C(F)F)nc[nH]c1=O	95756177	169115852	/nfs/dbraw/zinc/11/58/52/169115852.db2.gz	PXWWQSCWVTXNEF-UHFFFAOYSA-N	0	0	171.106	0.991	10	30		ACEERN
N#Cc1c[nH]c(-c2cn[nH]c2)n1	26979893	169115858	/nfs/dbraw/zinc/11/58/58/169115858.db2.gz	JDYQZVQEPIEKJT-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N#Cc1cc(C#N)nc(C=O)c1	39063055	169115922	/nfs/dbraw/zinc/11/59/22/169115922.db2.gz	IATPHYCELCTFTG-UHFFFAOYSA-N	0	0	157.132	0.637	10	30		ACEERN
N#Cc1cc(C(=O)NC2CC2)ccn1	170027407	169115924	/nfs/dbraw/zinc/11/59/24/169115924.db2.gz	WMFOSQZAMVWLSP-UHFFFAOYSA-N	0	0	187.202	0.845	10	30		ACEERN
N#Cc1cc(-n2cc(N)cn2)ccn1	61812821	169115940	/nfs/dbraw/zinc/11/59/40/169115940.db2.gz	VBOVGDSGXKLSAI-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(C2OCCO2)ccn1	72190636	169115952	/nfs/dbraw/zinc/11/59/52/169115952.db2.gz	BILYUEJJZOKOJU-UHFFFAOYSA-N	0	0	176.175	0.999	10	30		ACEERN
N#Cc1cc(C=O)[nH]c1C=O	45793456	169115985	/nfs/dbraw/zinc/11/59/85/169115985.db2.gz	SMANBJWSHLOZJE-UHFFFAOYSA-N	0	0	148.121	0.511	10	30		ACEERN
N#Cc1cc(C=O)nc([N+](=O)[O-])c1	95765608	169116066	/nfs/dbraw/zinc/11/60/66/169116066.db2.gz	XCYOOLBINRCJQO-UHFFFAOYSA-N	0	0	177.119	0.674	10	30		ACEERN
N#Cc1cc(C=O)cc(C=O)n1	95765485	169116081	/nfs/dbraw/zinc/11/60/81/169116081.db2.gz	MWPQJWTWRGRHQB-UHFFFAOYSA-N	0	0	160.132	0.578	10	30		ACEERN
N#Cc1cc(F)ccc1[C@H]([NH3+])C(=O)[O-]	72191102	169116340	/nfs/dbraw/zinc/11/63/40/169116340.db2.gz	XPVFENWALQIJOG-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1cc(N)ccc1OCC(N)=O	40887391	169116351	/nfs/dbraw/zinc/11/63/51/169116351.db2.gz	AJIUODSXZKGCFH-UHFFFAOYSA-N	0	0	191.190	0.005	10	30		ACEERN
N#Cc1cc(F)c2c(c1)CNC2=O	95936007	169116361	/nfs/dbraw/zinc/11/63/61/169116361.db2.gz	XEEAKGHYNPKEJD-UHFFFAOYSA-N	0	0	176.150	0.941	10	30		ACEERN
N#Cc1cc(N)cnc1-n1cccn1	37759215	169116410	/nfs/dbraw/zinc/11/64/10/169116410.db2.gz	AVIWGHKVRSIHCX-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(F)c2c(n1)NC(=O)C2	44713352	169116422	/nfs/dbraw/zinc/11/64/22/169116422.db2.gz	SCUBELXTGYDAMA-UHFFFAOYSA-N	0	0	177.138	0.587	10	30		ACEERN
N#Cc1cc(N)cnc1OCCCO	37759369	169116429	/nfs/dbraw/zinc/11/64/29/169116429.db2.gz	ASLGDWMPIHPFDV-UHFFFAOYSA-N	0	0	193.206	0.297	10	30		ACEERN
N#Cc1cc(F)cc(ON)c1	39088500	169116436	/nfs/dbraw/zinc/11/64/36/169116436.db2.gz	UQBROGHYJRVKML-UHFFFAOYSA-N	0	0	152.128	0.950	10	30		ACEERN
N#Cc1cc(C[NH3+])cc(=O)[n-]1	95766970	169116447	/nfs/dbraw/zinc/11/64/47/169116447.db2.gz	MYJZNKAYJRKKKC-UHFFFAOYSA-N	0	0	149.153	0.118	10	30		ACEERN
N#Cc1cc(F)c([O-])c([C@H]([NH3+])CN)c1	72200439	169116505	/nfs/dbraw/zinc/11/65/05/169116505.db2.gz	ZDFATHOPMJNSRI-MRVPVSSYSA-N	0	0	195.197	0.361	10	30		ACEERN
N#Cc1cc(N)ccc1OCCCO	41021579	169116507	/nfs/dbraw/zinc/11/65/07/169116507.db2.gz	BUZXYXCTPFUMIX-UHFFFAOYSA-N	0	0	192.218	0.902	10	30		ACEERN
N#Cc1cc(F)c([O-])c([C@H]([NH3+])CO)c1	72197769	169116606	/nfs/dbraw/zinc/11/66/06/169116606.db2.gz	WZZUQOVKAPNVHA-MRVPVSSYSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1cc(N)cnc1F	88189942	169116669	/nfs/dbraw/zinc/11/66/69/169116669.db2.gz	OTAIRWWEIAXESD-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
N#Cc1cc(F)nc(C=O)c1	95765417	169116732	/nfs/dbraw/zinc/11/67/32/169116732.db2.gz	YJCJAKBBRGATKS-UHFFFAOYSA-N	0	0	150.112	0.905	10	30		ACEERN
N#Cc1cc(N)cnc1NCCCO	37759031	169116766	/nfs/dbraw/zinc/11/67/66/169116766.db2.gz	GBKAEHOBJPJNHS-UHFFFAOYSA-N	0	0	192.222	0.330	10	30		ACEERN
N#Cc1cc(N)ccc1NCC(N)=O	41020290	169116820	/nfs/dbraw/zinc/11/68/20/169116820.db2.gz	ACBGDYLPXZERCT-UHFFFAOYSA-N	0	0	190.206	0.038	10	30		ACEERN
N#Cc1cc(Cl)nnc1N	75542012	169116857	/nfs/dbraw/zinc/11/68/57/169116857.db2.gz	MESTYUSQYTXETQ-UHFFFAOYSA-N	0	0	154.560	0.584	10	30		ACEERN
N#Cc1cc(N)ccc1-n1cnnc1	54405079	169117033	/nfs/dbraw/zinc/11/70/33/169117033.db2.gz	MBHSLPBCBGSFKS-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(F)nc2c1CC(=O)N2	44712822	169117125	/nfs/dbraw/zinc/11/71/25/169117125.db2.gz	MMVKNQJZOLWLJL-UHFFFAOYSA-N	0	0	177.138	0.587	10	30		ACEERN
N#Cc1cc(N)cnc1-n1cncn1	37759214	169117160	/nfs/dbraw/zinc/11/71/60/169117160.db2.gz	CZJPTVFPFRRGNF-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1cc(N)ccc1NC(N)=O	36744202	169117243	/nfs/dbraw/zinc/11/72/43/169117243.db2.gz	MUCYLRZWRSWZDU-UHFFFAOYSA-N	0	0	176.179	0.631	10	30		ACEERN
N#Cc1cc(N)ccc1-n1cncn1	41021270	169117251	/nfs/dbraw/zinc/11/72/51/169117251.db2.gz	IVMPULWEFFDYNJ-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(F)cc(C=O)n1	95765555	169117259	/nfs/dbraw/zinc/11/72/59/169117259.db2.gz	DUWGBJCJKIFUEJ-UHFFFAOYSA-N	0	0	150.112	0.905	10	30		ACEERN
N#Cc1cc(CCO)ccc1N	39135948	169117282	/nfs/dbraw/zinc/11/72/82/169117282.db2.gz	KSIRGJRITNIFCF-UHFFFAOYSA-N	0	0	162.192	0.675	10	30		ACEERN
N#Cc1cc(CCO)ccn1	39052079	169117310	/nfs/dbraw/zinc/11/73/10/169117310.db2.gz	ZVOORVBWJBCNIN-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1cc(N)cnc1-n1ccnc1	37759213	169117353	/nfs/dbraw/zinc/11/73/53/169117353.db2.gz	KRJWYFJZVYKHLB-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cc(F)cc([C@H]([NH3+])C(=O)[O-])c1	72191098	169117403	/nfs/dbraw/zinc/11/74/03/169117403.db2.gz	LRJAZTYIIRMTNR-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1cc(Cl)nnc1NCCO	75600965	169117436	/nfs/dbraw/zinc/11/74/36/169117436.db2.gz	WLRXHSNMKKDYDH-UHFFFAOYSA-N	0	0	198.613	0.406	10	30		ACEERN
N#Cc1cc(CC[NH3+])cc(=O)[n-]1	95768019	169117450	/nfs/dbraw/zinc/11/74/50/169117450.db2.gz	WZBFYHFMFQHHEJ-UHFFFAOYSA-N	0	0	163.180	0.160	10	30		ACEERN
N#Cc1cc(N)c[nH]c1=S	37759446	169117465	/nfs/dbraw/zinc/11/74/65/169117465.db2.gz	UYPDYAYCIJDEND-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
N#Cc1cc(F)c([O-])c([C@@H]([NH3+])CN)c1	72200440	169117469	/nfs/dbraw/zinc/11/74/69/169117469.db2.gz	ZDFATHOPMJNSRI-QMMMGPOBSA-N	0	0	195.197	0.361	10	30		ACEERN
N#Cc1cc(N)cnc1SCCO	37759451	169117500	/nfs/dbraw/zinc/11/75/00/169117500.db2.gz	RTONROBMZLRLQP-UHFFFAOYSA-N	0	0	195.247	0.620	10	30		ACEERN
N#Cc1cc(F)c([O-])c([C@@H]([NH3+])CO)c1	72197770	169117575	/nfs/dbraw/zinc/11/75/75/169117575.db2.gz	WZZUQOVKAPNVHA-QMMMGPOBSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1cc2n(n1)CCCO2	83268082	169117824	/nfs/dbraw/zinc/11/78/24/169117824.db2.gz	LZEQSEDXTWUQGY-UHFFFAOYSA-N	0	0	149.153	0.537	10	30		ACEERN
N#Cc1cc2nccnc2nc1N	205498874	169117950	/nfs/dbraw/zinc/11/79/50/169117950.db2.gz	LGAOUBRYNKGHGV-UHFFFAOYSA-N	0	0	171.163	0.479	10	30		ACEERN
N#Cc1cc(O)cc(CC[NH3+])c1	95764839	169117970	/nfs/dbraw/zinc/11/79/70/169117970.db2.gz	OQRLYLXFOWMMHK-UHFFFAOYSA-N	0	0	162.192	0.765	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])c(C#N)cc1N	71973618	169117974	/nfs/dbraw/zinc/11/79/74/169117974.db2.gz	WLCHTACNXULJAC-UHFFFAOYSA-N	0	0	188.146	0.920	10	30		ACEERN
N#Cc1cc2c(nc1C=O)CCN2	82399797	169117989	/nfs/dbraw/zinc/11/79/89/169117989.db2.gz	BAVQQCTYEITXQY-UHFFFAOYSA-N	0	0	173.175	0.734	10	30		ACEERN
N#Cc1cc(N)on1	82411873	169118024	/nfs/dbraw/zinc/11/80/24/169118024.db2.gz	AIWTYUUXKJXAQL-UHFFFAOYSA-N	0	0	109.088	0.128	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CO)c([O-])cc1F	72197765	169118130	/nfs/dbraw/zinc/11/81/30/169118130.db2.gz	GKEUWSHSIODDSX-MRVPVSSYSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)c([O-])cc1F	72197766	169118132	/nfs/dbraw/zinc/11/81/32/169118132.db2.gz	GKEUWSHSIODDSX-QMMMGPOBSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1cc(NCCC(N)=O)ccn1	61811704	169118144	/nfs/dbraw/zinc/11/81/44/169118144.db2.gz	ZDJRLUOYLNIGSB-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)ccc1F	72197408	169118162	/nfs/dbraw/zinc/11/81/62/169118162.db2.gz	FKZFXJWXWWLLQF-VIFPVBQESA-N	0	0	180.182	0.689	10	30		ACEERN
N#Cc1cc(NN)ccn1	61811491	169118192	/nfs/dbraw/zinc/11/81/92/169118192.db2.gz	VIINIJVRRMMJNL-UHFFFAOYSA-N	0	0	134.142	0.239	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cc(C=O)n1	95765479	169118224	/nfs/dbraw/zinc/11/82/24/169118224.db2.gz	XWIGFMBJZZFAJO-UHFFFAOYSA-N	0	0	177.119	0.674	10	30		ACEERN
N#Cc1cc(NC(=O)C[NH3+])ccc1F	51638370	169118225	/nfs/dbraw/zinc/11/82/25/169118225.db2.gz	YIARDIZOUCVMDS-UHFFFAOYSA-N	0	0	193.181	0.595	10	30		ACEERN
N#Cc1cc2c[nH]nc2[nH]c1=O	82409249	169118297	/nfs/dbraw/zinc/11/82/97/169118297.db2.gz	IJNKNCLPOXSSFD-UHFFFAOYSA-N	0	0	160.136	0.535	10	30		ACEERN
N#Cc1cc(CC[NH3+])[nH]c(=O)c1	95767842	169118353	/nfs/dbraw/zinc/11/83/53/169118353.db2.gz	UVEUGOGWJKDLBX-UHFFFAOYSA-N	0	0	163.180	0.160	10	30		ACEERN
N#Cc1cc2[nH]cnc2nc1N	38995979	169118416	/nfs/dbraw/zinc/11/84/16/169118416.db2.gz	UPTBXWRLDBCOPW-UHFFFAOYSA-N	0	0	159.152	0.412	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cc(C[NH3+])n1	95766634	169118457	/nfs/dbraw/zinc/11/84/57/169118457.db2.gz	CPNXQVJTNFJUJX-UHFFFAOYSA-N	0	0	178.151	0.320	10	30		ACEERN
N#Cc1cc(O)cc(C#N)c1[O-]	32303115	169118465	/nfs/dbraw/zinc/11/84/65/169118465.db2.gz	ZSOKKQNJSRCSSD-UHFFFAOYSA-N	0	0	160.132	0.841	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)ccc1O	72197395	169118490	/nfs/dbraw/zinc/11/84/90/169118490.db2.gz	HCYNFWVEKXCNLV-QMMMGPOBSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1cc(O)c(CC[NH3+])cc1O	27563825	169118494	/nfs/dbraw/zinc/11/84/94/169118494.db2.gz	FDUICKXFJBJSNA-UHFFFAOYSA-N	0	0	178.191	0.471	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])CO)ccc1N	72197387	169118500	/nfs/dbraw/zinc/11/85/00/169118500.db2.gz	QGTWGVDGQCCKLR-VIFPVBQESA-N	0	0	177.207	0.133	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CO)ccc1N	72197386	169118507	/nfs/dbraw/zinc/11/85/07/169118507.db2.gz	QGTWGVDGQCCKLR-SECBINFHSA-N	0	0	177.207	0.133	10	30		ACEERN
N#Cc1cc(O)cc(C[NH3+])c1	95762063	169118517	/nfs/dbraw/zinc/11/85/17/169118517.db2.gz	ASUDBNJQMCCJCR-UHFFFAOYSA-N	0	0	148.165	0.723	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CO)ccc1F	72197407	169118540	/nfs/dbraw/zinc/11/85/40/169118540.db2.gz	FKZFXJWXWWLLQF-SECBINFHSA-N	0	0	180.182	0.689	10	30		ACEERN
N#Cc1cc2c(nc1C=O)CCOC2	82391508	169118562	/nfs/dbraw/zinc/11/85/62/169118562.db2.gz	GBFWTDMWGWIQHB-UHFFFAOYSA-N	0	0	188.186	0.838	10	30		ACEERN
N#Cc1cc2n(c1)CCOC2	83268062	169118635	/nfs/dbraw/zinc/11/86/35/169118635.db2.gz	UQCCOQUJZJPZDV-UHFFFAOYSA-N	0	0	148.165	0.890	10	30		ACEERN
N#Cc1cc([C@H]([NH3+])CO)ccc1O	72197394	169118732	/nfs/dbraw/zinc/11/87/32/169118732.db2.gz	HCYNFWVEKXCNLV-MRVPVSSYSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1cc(NCC(N)=O)ccc1F	51636891	169118749	/nfs/dbraw/zinc/11/87/49/169118749.db2.gz	DJYHDBFJSHSWFG-UHFFFAOYSA-N	0	0	193.181	0.595	10	30		ACEERN
N#Cc1cc2c(cn1)OCC2	39050956	169118836	/nfs/dbraw/zinc/11/88/36/169118836.db2.gz	BYQHLMDHVKWUKE-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
N#Cc1cc2c(cn1)CCO2	34448356	169118885	/nfs/dbraw/zinc/11/88/85/169118885.db2.gz	YSPQFHLGCLLCCD-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cc(C#N)c1N	34127693	169118952	/nfs/dbraw/zinc/11/89/52/169118952.db2.gz	ZBEGDHIBRPHOBV-UHFFFAOYSA-N	0	0	188.146	0.920	10	30		ACEERN
N#Cc1cc(N)ns1	82411470	169118981	/nfs/dbraw/zinc/11/89/81/169118981.db2.gz	KBCDURODHLXCBP-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
N#Cc1cc2c(nc1N)C[NH2+]CC2	82399375	169118991	/nfs/dbraw/zinc/11/89/91/169118991.db2.gz	RLKXEXOKIZPMNI-UHFFFAOYSA-N	0	0	174.207	0.181	10	30		ACEERN
N#Cc1cc(OC2CC2)c(C[NH3+])cn1	95738114	169118996	/nfs/dbraw/zinc/11/89/96/169118996.db2.gz	LURRHJQNICLSKT-UHFFFAOYSA-N	0	0	189.218	0.953	10	30		ACEERN
N#Cc1cc(=O)cc(CC[NH3+])[nH]1	95767650	169119017	/nfs/dbraw/zinc/11/90/17/169119017.db2.gz	KFLAXXXUOSSUJE-UHFFFAOYSA-N	0	0	163.180	0.160	10	30		ACEERN
N#Cc1ccc(=O)n2c1NCC2	100232287	169119265	/nfs/dbraw/zinc/11/92/65/169119265.db2.gz	YQSYHWZVCLACHP-UHFFFAOYSA-N	0	0	161.164	0.145	10	30		ACEERN
N#Cc1ccc(/C=N\O)nc1	39051156	169119307	/nfs/dbraw/zinc/11/93/07/169119307.db2.gz	XBHLMMDWSBTPBE-YHYXMXQVSA-N	0	0	147.137	0.761	10	30		ACEERN
N#Cc1ccc(-c2cncc(=O)[nH]2)nc1	72204344	169119418	/nfs/dbraw/zinc/11/94/18/169119418.db2.gz	ARVNHPUGNIGDRQ-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
N#Cc1ccc(-c2ccc(N)nn2)nc1	72204329	169119421	/nfs/dbraw/zinc/11/94/21/169119421.db2.gz	GCYVNROKTYRXLM-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1cc[nH]c1C#N	84232417	169119474	/nfs/dbraw/zinc/11/94/74/169119474.db2.gz	SWIRXXWZEVGZSC-UHFFFAOYSA-N	0	0	117.111	0.758	10	30		ACEERN
N#Cc1ccc(/C=N\N)cc1	33683463	169119524	/nfs/dbraw/zinc/11/95/24/169119524.db2.gz	KJTVYMFBLBFDNN-WDZFZDKYSA-N	0	0	145.165	0.851	10	30		ACEERN
N#Cc1ccc(CCO)cn1	39050796	169119575	/nfs/dbraw/zinc/11/95/75/169119575.db2.gz	DXRNQZLXBGQPRT-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1ccc(-c2cnc(N)cn2)nc1	72204340	169119580	/nfs/dbraw/zinc/11/95/80/169119580.db2.gz	PYWHSKIBCIRNDC-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC(F)C2)o1	334279950	169119604	/nfs/dbraw/zinc/11/96/04/169119604.db2.gz	VYHMAURESMVESQ-UHFFFAOYSA-N	0	0	194.165	0.945	10	30		ACEERN
N#Cc1ccc(C#N)[nH]1	14684359	169119647	/nfs/dbraw/zinc/11/96/47/169119647.db2.gz	AXTFVVDDOGBXBV-UHFFFAOYSA-N	0	0	117.111	0.758	10	30		ACEERN
N#Cc1ccc(C(=O)N2CCCO2)o1	334736882	169119764	/nfs/dbraw/zinc/11/97/64/169119764.db2.gz	SOYNHQFVEMZOCY-UHFFFAOYSA-N	0	0	192.174	0.929	10	30		ACEERN
N#Cc1ccc(-n2cncn2)c(N)c1	35674773	169119847	/nfs/dbraw/zinc/11/98/47/169119847.db2.gz	RCGORCLWUWZGJT-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccc(-n2ccc(N)n2)nc1	40516833	169119864	/nfs/dbraw/zinc/11/98/64/169119864.db2.gz	ODXGDWWPXDVEDM-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccc(-c2nccc(N)n2)nc1	72204321	169119946	/nfs/dbraw/zinc/11/99/46/169119946.db2.gz	PHCFTZOXDHAWEE-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccc(CCO)c(CO)c1	75567386	169119993	/nfs/dbraw/zinc/11/99/93/169119993.db2.gz	NWJJOFKMWKUQKZ-UHFFFAOYSA-N	0	0	177.203	0.585	10	30		ACEERN
N#Cc1ccc(-c2c[nH]c(=O)cn2)nc1	72204339	169120016	/nfs/dbraw/zinc/12/00/16/169120016.db2.gz	XBPQZJODTGSJDQ-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
N#Cc1ccc(C(N)=O)c(N)c1	39065618	169120057	/nfs/dbraw/zinc/12/00/57/169120057.db2.gz	AGWRUDYGJJVQOD-UHFFFAOYSA-N	0	0	161.164	0.239	10	30		ACEERN
N#Cc1ccc(C2(O)COC2)cc1	107271629	169120085	/nfs/dbraw/zinc/12/00/85/169120085.db2.gz	SGJZNOLCINGTBN-UHFFFAOYSA-N	0	0	175.187	0.776	10	30		ACEERN
N#Cc1ccc(-n2cnc(N)n2)nc1	40516966	169120129	/nfs/dbraw/zinc/12/01/29/169120129.db2.gz	XAMYAZZBTGZMJR-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1ccc(C(=O)NCCF)o1	307311141	169120168	/nfs/dbraw/zinc/12/01/68/169120168.db2.gz	ITVVQZLFPABWMM-UHFFFAOYSA-N	0	0	182.154	0.851	10	30		ACEERN
N#Cc1ccc(-n2cc(N)cn2)nc1	40516469	169120170	/nfs/dbraw/zinc/12/01/70/169120170.db2.gz	UIPOUDYPZAMGPW-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccc(CCO)nc1	39051964	169120208	/nfs/dbraw/zinc/12/02/08/169120208.db2.gz	XHXNGBPRSACNMJ-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1ccc(CC(=O)CO)cc1	38265935	169120235	/nfs/dbraw/zinc/12/02/35/169120235.db2.gz	VUQMQMWRWVJBLN-UHFFFAOYSA-N	0	0	175.187	0.662	10	30		ACEERN
N#Cc1ccc(C(=O)N2CCCO2)[nH]1	335149447	169120377	/nfs/dbraw/zinc/12/03/77/169120377.db2.gz	PSNJIWBCTGLRKA-UHFFFAOYSA-N	0	0	191.190	0.664	10	30		ACEERN
N#Cc1ccc(-c2cncc(N)n2)nc1	72204345	169120435	/nfs/dbraw/zinc/12/04/35/169120435.db2.gz	IVMXXSUCPVBRCC-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccc(-c2ccnc(N)n2)nc1	72204324	169120458	/nfs/dbraw/zinc/12/04/58/169120458.db2.gz	GJRAHWAHUOEQAL-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccc(-n2nncc2N)cc1	75576832	169120554	/nfs/dbraw/zinc/12/05/54/169120554.db2.gz	NLGUVYRGOPKVBG-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccc(C(N)=O)s1	95761058	169120569	/nfs/dbraw/zinc/12/05/69/169120569.db2.gz	GTNSHAGOOXGCSA-UHFFFAOYSA-N	0	0	152.178	0.719	10	30		ACEERN
N#Cc1ccc(-c2ncn(N)c2N)cc1	52838180	169120606	/nfs/dbraw/zinc/12/06/06/169120606.db2.gz	VLZCPIQVIFUZIY-UHFFFAOYSA-N	0	0	199.217	0.718	10	30		ACEERN
N#Cc1ccc(-n2nc(N)cc2N)cc1	40907141	169120627	/nfs/dbraw/zinc/12/06/27/169120627.db2.gz	WMXVCKVXVRUQQF-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
N#Cc1ccc(N)c(C=O)c1	59026951	169121006	/nfs/dbraw/zinc/12/10/06/169121006.db2.gz	KGIFSKFGZQFQMR-UHFFFAOYSA-N	0	0	146.149	0.953	10	30		ACEERN
N#Cc1ccc(NCCC(N)=O)cc1	36924322	169121064	/nfs/dbraw/zinc/12/10/64/169121064.db2.gz	ZZIVFAREPAZZER-UHFFFAOYSA-N	0	0	189.218	0.846	10	30		ACEERN
N#Cc1ccc(F)cc1ON	39088484	169121118	/nfs/dbraw/zinc/12/11/18/169121118.db2.gz	MRHAKMXOTDFYJF-UHFFFAOYSA-N	0	0	152.128	0.950	10	30		ACEERN
N#Cc1ccc(F)cc1[C@H]([NH3+])C(=O)[O-]	72191100	169121227	/nfs/dbraw/zinc/12/12/27/169121227.db2.gz	OWOGUJIHHGURDL-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1ccc(NCC(N)=O)c(F)c1	37507370	169121346	/nfs/dbraw/zinc/12/13/46/169121346.db2.gz	SSMWEXHATUANDY-UHFFFAOYSA-N	0	0	193.181	0.595	10	30		ACEERN
N#Cc1ccc(NCC(N)=O)c(N)c1	35674307	169121379	/nfs/dbraw/zinc/12/13/79/169121379.db2.gz	SKKUJULGSQWVIZ-UHFFFAOYSA-N	0	0	190.206	0.038	10	30		ACEERN
N#Cc1ccc(Cl)[n+]([O-])c1	90563233	169121498	/nfs/dbraw/zinc/12/14/98/169121498.db2.gz	MBHGEDCAFRQQLI-UHFFFAOYSA-N	0	0	154.556	0.845	10	30		ACEERN
N#Cc1ccc(NC=O)cn1	95931971	169121511	/nfs/dbraw/zinc/12/15/11/169121511.db2.gz	GARHDJACNXZDTL-UHFFFAOYSA-N	0	0	147.137	0.522	10	30		ACEERN
N#Cc1ccc(N)c2c1NCCN2	39134436	169121538	/nfs/dbraw/zinc/12/15/38/169121538.db2.gz	CJTJQUCOIKSQFO-UHFFFAOYSA-N	0	0	174.207	0.978	10	30		ACEERN
N#Cc1ccc(F)c([C@H]([NH3+])C(=O)[O-])c1	72191096	169121783	/nfs/dbraw/zinc/12/17/83/169121783.db2.gz	YRNCEBHFVJHEDN-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1ccc(CO)cc1C#N	39063198	169121809	/nfs/dbraw/zinc/12/18/09/169121809.db2.gz	OSYXOVCPCQMWQO-UHFFFAOYSA-N	0	0	158.160	0.922	10	30		ACEERN
N#Cc1ccc(N)c(=O)cc1	34408088	169121911	/nfs/dbraw/zinc/12/19/11/169121911.db2.gz	PQEGLCQCOMMXQL-UHFFFAOYSA-N	0	0	146.149	0.501	10	30		ACEERN
N#Cc1ccc(N)c([C@H]([NH3+])C(=O)[O-])c1	72191084	169121961	/nfs/dbraw/zinc/12/19/61/169121961.db2.gz	HHCSVWSMBVWXQE-QMMMGPOBSA-N	0	0	191.190	0.225	10	30		ACEERN
N#Cc1ccc(NC(=O)CCO)cc1	36949548	169121968	/nfs/dbraw/zinc/12/19/68/169121968.db2.gz	KYPTZPFQBNBOQG-UHFFFAOYSA-N	0	0	190.202	0.879	10	30		ACEERN
N#Cc1ccc(N)c(N)n1	39050252	169121969	/nfs/dbraw/zinc/12/19/69/169121969.db2.gz	QGGRYBBNOBLWNQ-UHFFFAOYSA-N	0	0	134.142	0.118	10	30		ACEERN
N#Cc1ccc(C[NH3+])c([O-])c1	39059257	169121976	/nfs/dbraw/zinc/12/19/76/169121976.db2.gz	PDIOPLFORSDMFL-UHFFFAOYSA-N	0	0	148.165	0.723	10	30		ACEERN
N#Cc1ccc(NCCCO)c(N)c1	35674652	169122006	/nfs/dbraw/zinc/12/20/06/169122006.db2.gz	ZIZNPXHJTRTERT-UHFFFAOYSA-N	0	0	191.234	0.935	10	30		ACEERN
N#Cc1ccc(CN2CC(O)C2)o1	307577918	169122071	/nfs/dbraw/zinc/12/20/71/169122071.db2.gz	MTMQHGFDFDVMIC-UHFFFAOYSA-N	0	0	178.191	0.328	10	30		ACEERN
N#Cc1ccc(CN2CC[C@H](O)C2)o1	128157294	169122106	/nfs/dbraw/zinc/12/21/06/169122106.db2.gz	PBSKDHLZFZKZRU-QMMMGPOBSA-N	0	0	192.218	0.718	10	30		ACEERN
N#Cc1ccc(F)c([C@@H]([NH3+])C(=O)[O-])c1	76135941	169122120	/nfs/dbraw/zinc/12/21/20/169122120.db2.gz	YRNCEBHFVJHEDN-MRVPVSSYSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1ccc(CNC(N)=S)cc1	51354646	169122138	/nfs/dbraw/zinc/12/21/38/169122138.db2.gz	DIQHPJLAUGLTNX-UHFFFAOYSA-N	0	0	191.259	0.891	10	30		ACEERN
N#Cc1ccc(N2CC(O)C2)o1	83339762	169122150	/nfs/dbraw/zinc/12/21/50/169122150.db2.gz	IDDZOXYFFNRKOL-UHFFFAOYSA-N	0	0	164.164	0.332	10	30		ACEERN
N#Cc1ccc(NC(=S)NN)cc1	20426756	169122159	/nfs/dbraw/zinc/12/21/59/169122159.db2.gz	NHBZTXUXLQOANE-UHFFFAOYSA-N	0	0	192.247	0.718	10	30		ACEERN
N#Cc1ccc(CON)cn1	39050123	169122169	/nfs/dbraw/zinc/12/21/69/169122169.db2.gz	ZRGMHXSJNWRTRV-UHFFFAOYSA-N	0	0	149.153	0.344	10	30		ACEERN
N#Cc1ccc(NC(=O)CF)cn1	40874828	169122176	/nfs/dbraw/zinc/12/21/76/169122176.db2.gz	YAJRWHPHVXTDOV-UHFFFAOYSA-N	0	0	179.154	0.861	10	30		ACEERN
N#Cc1ccc(CON)cc1	34222923	169122185	/nfs/dbraw/zinc/12/21/85/169122185.db2.gz	ATBANLOLDZIUOW-UHFFFAOYSA-N	0	0	148.165	0.949	10	30		ACEERN
N#Cc1ccc(NCCC(N)=O)nc1	35732291	169122233	/nfs/dbraw/zinc/12/22/33/169122233.db2.gz	CZZWAEIRJVLJHW-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
N#Cc1ccc([O-])c([C@H]([NH3+])CO)c1	72197392	169122680	/nfs/dbraw/zinc/12/26/80/169122680.db2.gz	HIPDLZXZBIXIQG-MRVPVSSYSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1ccc([O-])c([C@@H]([NH3+])CO)c1	72197393	169122705	/nfs/dbraw/zinc/12/27/05/169122705.db2.gz	HIPDLZXZBIXIQG-QMMMGPOBSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1ccc([O-])c([C@H]([NH3+])CN)c1	72200101	169122724	/nfs/dbraw/zinc/12/27/24/169122724.db2.gz	MBYWTEFJPUYICG-MRVPVSSYSA-N	0	0	177.207	0.222	10	30		ACEERN
N#Cc1ccc(NCCO)c(N)c1	35674430	169122774	/nfs/dbraw/zinc/12/27/74/169122774.db2.gz	MTCHBRIJSNKSGL-UHFFFAOYSA-N	0	0	177.207	0.545	10	30		ACEERN
N#Cc1ccc(NCCO)cc1C#N	75577615	169122797	/nfs/dbraw/zinc/12/27/97/169122797.db2.gz	BESQNDGDDGNCFR-UHFFFAOYSA-N	0	0	187.202	0.834	10	30		ACEERN
N#Cc1ccc(NN)s1	37737527	169122806	/nfs/dbraw/zinc/12/28/06/169122806.db2.gz	UIZGAFKSFMZLAU-UHFFFAOYSA-N	0	0	139.183	0.905	10	30		ACEERN
N#Cc1ccc([O-])c([C@@H]([NH3+])CN)c1	72200102	169123020	/nfs/dbraw/zinc/12/30/20/169123020.db2.gz	MBYWTEFJPUYICG-QMMMGPOBSA-N	0	0	177.207	0.222	10	30		ACEERN
N#Cc1cccc(C#N)[n+]1[O-]	5426302	169123689	/nfs/dbraw/zinc/12/36/89/169123689.db2.gz	YYFLLWINWPYZFI-UHFFFAOYSA-N	0	0	145.121	0.063	10	30		ACEERN
N#Cc1cccc(Cn2cnc(N)n2)c1	37730081	169123771	/nfs/dbraw/zinc/12/37/71/169123771.db2.gz	ZUSGPSVCZOMXDL-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
N#Cc1cccc([C@@H]([NH3+])CO)c1[O-]	72197391	169123835	/nfs/dbraw/zinc/12/38/35/169123835.db2.gz	SESCLKHPWNWVIS-QMMMGPOBSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1cccc([C@@H](N)C(N)=O)c1	37941154	169123839	/nfs/dbraw/zinc/12/38/39/169123839.db2.gz	BLLCAPZDNWMTRD-MRVPVSSYSA-N	0	0	175.191	0.043	10	30		ACEERN
N#Cc1cccc([C@@H]([NH3+])C(=O)[O-])c1	95533131	169124038	/nfs/dbraw/zinc/12/40/38/169124038.db2.gz	FOYNBWYWJSPUDQ-MRVPVSSYSA-N	0	0	176.175	0.643	10	30		ACEERN
N#Cc1cccc([O-])c1C[NH3+]	95725141	169124056	/nfs/dbraw/zinc/12/40/56/169124056.db2.gz	XMNXUGTZMIDMQX-UHFFFAOYSA-N	0	0	148.165	0.723	10	30		ACEERN
N#Cc1cccc([C@H](N)C(N)=O)c1	37941153	169124062	/nfs/dbraw/zinc/12/40/62/169124062.db2.gz	BLLCAPZDNWMTRD-QMMMGPOBSA-N	0	0	175.191	0.043	10	30		ACEERN
N#Cc1cccc(C[C@H](O)CO)c1	145601272	169124064	/nfs/dbraw/zinc/12/40/64/169124064.db2.gz	NLQNBUGBQQLONB-JTQLQIEISA-N	0	0	177.203	0.454	10	30		ACEERN
N#Cc1cccc(NC(=O)CCO)c1	36949549	169124077	/nfs/dbraw/zinc/12/40/77/169124077.db2.gz	DDBMEOQBASOGJT-UHFFFAOYSA-N	0	0	190.202	0.879	10	30		ACEERN
N#Cc1cccc([C@H]([NH3+])CO)c1[O-]	72197390	169124109	/nfs/dbraw/zinc/12/41/09/169124109.db2.gz	SESCLKHPWNWVIS-MRVPVSSYSA-N	0	0	178.191	0.256	10	30		ACEERN
N#Cc1cccc(=O)c(O)c1	6251089	169124134	/nfs/dbraw/zinc/12/41/34/169124134.db2.gz	FFXXPMXDYZGRHS-UHFFFAOYSA-N	0	0	147.133	0.624	10	30		ACEERN
N#Cc1cccc(NC(=S)NN)c1	2390151	169124191	/nfs/dbraw/zinc/12/41/91/169124191.db2.gz	YFKHSXXWOSKROA-UHFFFAOYSA-N	0	0	192.247	0.718	10	30		ACEERN
N#Cc1cccc([C@H]([NH3+])CN)c1[O-]	72200099	169124254	/nfs/dbraw/zinc/12/42/54/169124254.db2.gz	SQBLDFRTGNXAJE-MRVPVSSYSA-N	0	0	177.207	0.222	10	30		ACEERN
N#Cc1cccc(NC[C@H](O)CO)c1	37879075	169124375	/nfs/dbraw/zinc/12/43/75/169124375.db2.gz	OEIKAZZDVAQLFL-JTQLQIEISA-N	0	0	192.218	0.323	10	30		ACEERN
N#Cc1cccc(OS(N)(=O)=O)c1	13440980	169124389	/nfs/dbraw/zinc/12/43/89/169124389.db2.gz	LJMMVSSXNQNZJW-UHFFFAOYSA-N	0	0	198.203	0.141	10	30		ACEERN
N#Cc1cccc(C[C@@H](O)CO)c1	145601478	169124443	/nfs/dbraw/zinc/12/44/43/169124443.db2.gz	NLQNBUGBQQLONB-SNVBAGLBSA-N	0	0	177.203	0.454	10	30		ACEERN
N#Cc1cccc([C@H]([NH3+])C(=O)[O-])c1	72191025	169124493	/nfs/dbraw/zinc/12/44/93/169124493.db2.gz	FOYNBWYWJSPUDQ-QMMMGPOBSA-N	0	0	176.175	0.643	10	30		ACEERN
N#Cc1cccc(CCO)n1	211724292	169124502	/nfs/dbraw/zinc/12/45/02/169124502.db2.gz	CXWIIMXVJRORMQ-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1cccc(-n2nc(N)cc2N)c1	40907150	169124533	/nfs/dbraw/zinc/12/45/33/169124533.db2.gz	XSZXPOOHQOCDBC-UHFFFAOYSA-N	0	0	199.217	0.908	10	30		ACEERN
N#Cc1cccc(C[NH3+])c1[O-]	95712532	169124617	/nfs/dbraw/zinc/12/46/17/169124617.db2.gz	MAHWLLWJQYTPIW-UHFFFAOYSA-N	0	0	148.165	0.723	10	30		ACEERN
N#Cc1cccc([C@@H]([NH3+])CN)c1[O-]	72200100	169124646	/nfs/dbraw/zinc/12/46/46/169124646.db2.gz	SQBLDFRTGNXAJE-QMMMGPOBSA-N	0	0	177.207	0.222	10	30		ACEERN
N#Cc1cccc(NCCC(N)=O)c1	36924334	169124673	/nfs/dbraw/zinc/12/46/73/169124673.db2.gz	BOOLZNXTCDBBTI-UHFFFAOYSA-N	0	0	189.218	0.846	10	30		ACEERN
N#Cc1cccc(C(N)=O)c1N	39065616	169124696	/nfs/dbraw/zinc/12/46/96/169124696.db2.gz	QNYHKGMUAPYCGP-UHFFFAOYSA-N	0	0	161.164	0.239	10	30		ACEERN
N#Cc1cccc(N)c1C(N)=O	45795810	169124708	/nfs/dbraw/zinc/12/47/08/169124708.db2.gz	RXNMPKKXTCLCGG-UHFFFAOYSA-N	0	0	161.164	0.239	10	30		ACEERN
N#Cc1cccc(OC[C@@H](O)CO)c1	75581166	169124766	/nfs/dbraw/zinc/12/47/66/169124766.db2.gz	JWSROODKJABHFK-VIFPVBQESA-N	0	0	193.202	0.290	10	30		ACEERN
N#Cc1cccc(OC[C@H](O)CO)c1	75581164	169124848	/nfs/dbraw/zinc/12/48/48/169124848.db2.gz	JWSROODKJABHFK-SECBINFHSA-N	0	0	193.202	0.290	10	30		ACEERN
N#Cc1cccc(NC[C@@H](O)CO)c1	49806847	169124880	/nfs/dbraw/zinc/12/48/80/169124880.db2.gz	OEIKAZZDVAQLFL-SNVBAGLBSA-N	0	0	192.218	0.323	10	30		ACEERN
N#Cc1cccc(-n2ncnc2N)c1	54404559	169124918	/nfs/dbraw/zinc/12/49/18/169124918.db2.gz	ZCPVQSFJRHOAKC-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cccc(CNC(N)=S)c1	51667959	169124943	/nfs/dbraw/zinc/12/49/43/169124943.db2.gz	UALREUXNUHZRTJ-UHFFFAOYSA-N	0	0	191.259	0.891	10	30		ACEERN
N#Cc1ccccc1-n1cnc(N)n1	40516951	169125326	/nfs/dbraw/zinc/12/53/26/169125326.db2.gz	GFVWYUIZPJIVNT-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1cccc2nc(CN)nn12	82750270	169125443	/nfs/dbraw/zinc/12/54/43/169125443.db2.gz	CWUJHZDWYHGQNV-UHFFFAOYSA-N	0	0	173.179	0.060	10	30		ACEERN
N#Cc1cccc2nc(N)nc(N)c12	332236	169125663	/nfs/dbraw/zinc/12/56/63/169125663.db2.gz	VMYLCNPIDCQCKG-UHFFFAOYSA-N	0	0	185.190	0.666	10	30		ACEERN
N#Cc1cccc2c1NC(=O)CO2	83272216	169125796	/nfs/dbraw/zinc/12/57/96/169125796.db2.gz	UTGFGUZXXPXEBY-UHFFFAOYSA-N	0	0	174.159	0.889	10	30		ACEERN
N#Cc1cccc2c1C(=O)NC2=O	34624190	169125927	/nfs/dbraw/zinc/12/59/27/169125927.db2.gz	OXXNNGQRVFMKLP-UHFFFAOYSA-N	0	0	172.143	0.442	10	30		ACEERN
N#Cc1cccc2c1OCC(=O)N2	83272214	169125981	/nfs/dbraw/zinc/12/59/81/169125981.db2.gz	UTTBXLIHYHWKTN-UHFFFAOYSA-N	0	0	174.159	0.889	10	30		ACEERN
N#Cc1cccc([N+](=O)[O-])n1	299889865	169126091	/nfs/dbraw/zinc/12/60/91/169126091.db2.gz	PYAVUSMALUZMPC-UHFFFAOYSA-N	0	0	149.109	0.861	10	30		ACEERN
N#Cc1cccnc1NCCC(N)=O	35732297	169126407	/nfs/dbraw/zinc/12/64/07/169126407.db2.gz	RRDNICGXKCUYHV-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
N#Cc1ccnc(-n2cnc(N)n2)c1	40516888	169126443	/nfs/dbraw/zinc/12/64/43/169126443.db2.gz	QJVIDUQHSBVJMJ-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1cccn1O	1755382	169126444	/nfs/dbraw/zinc/12/64/44/169126444.db2.gz	ZKLOEAZWAQWECG-UHFFFAOYSA-N	0	0	108.100	0.597	10	30		ACEERN
N#Cc1ccnc(NCCC(N)=O)c1	37408958	169126470	/nfs/dbraw/zinc/12/64/70/169126470.db2.gz	GWBUUNMPJXXRFN-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
N#Cc1cccnc1CCO	75856905	169126508	/nfs/dbraw/zinc/12/65/08/169126508.db2.gz	JSHCHCOHJFQYJX-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1ccn2nc(CN)nc2c1	82750024	169126517	/nfs/dbraw/zinc/12/65/17/169126517.db2.gz	FYOBSEFETMVJSE-UHFFFAOYSA-N	0	0	173.179	0.060	10	30		ACEERN
N#CC1=CC2=NCC(=O)N2C=C1	89202123	169126557	/nfs/dbraw/zinc/12/65/57/169126557.db2.gz	JBYJSONDPUXRSY-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
N#Cc1cccnc1N1CC(CO)C1	84988511	169126598	/nfs/dbraw/zinc/12/65/98/169126598.db2.gz	KNEKQDNAMPHYGS-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#Cc1cccn2nc(CN)nc12	82749902	169126773	/nfs/dbraw/zinc/12/67/73/169126773.db2.gz	HEIXLSZNYGYQSR-UHFFFAOYSA-N	0	0	173.179	0.060	10	30		ACEERN
N#Cc1ccnc(-n2ccc(N)n2)c1	40516754	169126787	/nfs/dbraw/zinc/12/67/87/169126787.db2.gz	CREAGOQSYHXRTG-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccnc(C(=O)NCCF)c1	334260332	169126829	/nfs/dbraw/zinc/12/68/29/169126829.db2.gz	RNKKTLQLXKSIRO-UHFFFAOYSA-N	0	0	193.181	0.653	10	30		ACEERN
N#Cc1ccnc(OCCO)c1	19870790	169126841	/nfs/dbraw/zinc/12/68/41/169126841.db2.gz	ALDKBSBNDLGABI-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
N#Cc1cccnc1/C=C/C(N)=O	39218909	169126894	/nfs/dbraw/zinc/12/68/94/169126894.db2.gz	MIDSHCGOHPQKFU-ONEGZZNKSA-N	0	0	173.175	0.452	10	30		ACEERN
N#Cc1cccnc1-n1cnc(N)n1	40516960	169126924	/nfs/dbraw/zinc/12/69/24/169126924.db2.gz	VAWPKIULDKDOCU-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1ccn2nc(N)nc2c1	82729098	169126927	/nfs/dbraw/zinc/12/69/27/169126927.db2.gz	BSGGEDWOWWZGHL-UHFFFAOYSA-N	0	0	159.152	0.183	10	30	in-vitro	ACEERN
N#Cc1cccnc1-n1ccc(N)n1	40516827	169127055	/nfs/dbraw/zinc/12/70/55/169127055.db2.gz	NHBSEVLPOTXKTR-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccnc(C=O)n1	34075411	169127104	/nfs/dbraw/zinc/12/71/04/169127104.db2.gz	NVOQWTJWOKSMBK-UHFFFAOYSA-N	0	0	133.110	0.161	10	30		ACEERN
N#Cc1ccnc(N2CCCC2)n1	231895168	169127218	/nfs/dbraw/zinc/12/72/18/169127218.db2.gz	UZUZMHAKZGZHSM-UHFFFAOYSA-N	0	0	174.207	0.948	10	30		ACEERN
N#Cc1ccnc(C(N)=O)c1	26459920	169127242	/nfs/dbraw/zinc/12/72/42/169127242.db2.gz	QCOJUSAJVIURRP-UHFFFAOYSA-N	0	0	147.137	0.052	10	30		ACEERN
N#Cc1cccnc1C(=N)NO	75848120	169127249	/nfs/dbraw/zinc/12/72/49/169127249.db2.gz	KKJPQJZOIDMVAV-UHFFFAOYSA-N	0	0	162.152	0.257	10	30		ACEERN
N#Cc1ccnc(-c2cnc(N)cn2)c1	72204140	169127297	/nfs/dbraw/zinc/12/72/97/169127297.db2.gz	OLAMIQZLUBNVEB-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccnc([N+](=O)[O-])c1	299889760	169127331	/nfs/dbraw/zinc/12/73/31/169127331.db2.gz	OGVULDMYFWVDQJ-UHFFFAOYSA-N	0	0	149.109	0.861	10	30		ACEERN
N#CC1=CC=CN2C(=O)CN=C12	89202264	169127409	/nfs/dbraw/zinc/12/74/09/169127409.db2.gz	YJYLJCMIMMNTIJ-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
N#Cc1ccnc(N2CC(CO)C2)c1	84988473	169127497	/nfs/dbraw/zinc/12/74/97/169127497.db2.gz	BMNOUNUDRCIIGJ-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#Cc1cccn2cnnc12	36220493	169127521	/nfs/dbraw/zinc/12/75/21/169127521.db2.gz	LOWZOKFWXZVQGG-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
N#Cc1ccnc(-n2cc(N)cn2)c1	40516324	169127571	/nfs/dbraw/zinc/12/75/71/169127571.db2.gz	SFFSTSUTFQXMAD-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ccn(CO)c1	39073577	169127615	/nfs/dbraw/zinc/12/76/15/169127615.db2.gz	FSQBYOAEQYXSFI-UHFFFAOYSA-N	0	0	122.127	0.310	10	30		ACEERN
N#Cc1cccnc1OCCO	19870792	169127711	/nfs/dbraw/zinc/12/77/11/169127711.db2.gz	RRVYDUVWPOTHAB-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
N#Cc1cnc(-c2cc(N)ccn2)cn1	72204398	169128164	/nfs/dbraw/zinc/12/81/64/169128164.db2.gz	DPEXFIGDVHZVCW-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1cncc(C(N)=O)c1	39064559	169128205	/nfs/dbraw/zinc/12/82/05/169128205.db2.gz	XYXYWYBIPHEICF-UHFFFAOYSA-N	0	0	147.137	0.052	10	30		ACEERN
N#Cc1cncc(C#N)c1N	45329581	169128236	/nfs/dbraw/zinc/12/82/36/169128236.db2.gz	LIDNMRNBKCZXLR-UHFFFAOYSA-N	0	0	144.137	0.407	10	30		ACEERN
N#Cc1cn2c(n1)CCC2	18482602	169128303	/nfs/dbraw/zinc/12/83/03/169128303.db2.gz	SKNZDRVTCOSHJO-UHFFFAOYSA-N	0	0	133.154	0.701	10	30		ACEERN
N#Cc1cnc2c(c1)NCC2	89212363	169128343	/nfs/dbraw/zinc/12/83/43/169128343.db2.gz	UJCADMLSXYYQJX-UHFFFAOYSA-N	0	0	145.165	0.921	10	30		ACEERN
N#Cc1cnc(N2CCOCC2)s1	82418777	169128377	/nfs/dbraw/zinc/12/83/77/169128377.db2.gz	IPHSGFPTOOQPQI-UHFFFAOYSA-N	0	0	195.247	0.851	10	30		ACEERN
N#Cc1cnc(C#N)nc1	39053283	169128436	/nfs/dbraw/zinc/12/84/36/169128436.db2.gz	OIKREDWMJPDRFX-UHFFFAOYSA-N	0	0	130.110	0.220	10	30		ACEERN
N#Cc1cnc2n(c1=N)CCCC2	105590389	169128470	/nfs/dbraw/zinc/12/84/70/169128470.db2.gz	VWBVZCPZIJTOQK-UHFFFAOYSA-N	0	0	174.207	0.571	10	30		ACEERN
N#Cc1ccnnc1N1CCCC1	75564604	169128473	/nfs/dbraw/zinc/12/84/73/169128473.db2.gz	PAUQRATZWGFWQX-UHFFFAOYSA-N	0	0	174.207	0.948	10	30		ACEERN
N#Cc1cnc2cncn2c1	89210691	169128689	/nfs/dbraw/zinc/12/86/89/169128689.db2.gz	XAUAUTZNZKHRCV-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
N#Cc1cnc2ncncc2c1	72236075	169128717	/nfs/dbraw/zinc/12/87/17/169128717.db2.gz	IISCAMGOVRGLRZ-UHFFFAOYSA-N	0	0	156.148	0.896	10	30		ACEERN
N#Cc1cnc2cc(N)nn2c1	82405577	169128723	/nfs/dbraw/zinc/12/87/23/169128723.db2.gz	HFPPHLXIBXEHBE-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
N#Cc1cnc2cncn2c1N	38864890	169128762	/nfs/dbraw/zinc/12/87/62/169128762.db2.gz	KCUHNTZJBFSTHK-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
N#Cc1cnc(-c2cnccn2)nc1N	117896	169128788	/nfs/dbraw/zinc/12/87/88/169128788.db2.gz	DGSFRQAEMXTODO-UHFFFAOYSA-N	0	0	198.189	0.387	10	30		ACEERN
N#Cc1cnc2c(c1)C(=O)CCO2	82399542	169128800	/nfs/dbraw/zinc/12/88/00/169128800.db2.gz	YUIUKNMAYDZWEG-UHFFFAOYSA-N	0	0	174.159	0.918	10	30		ACEERN
N#Cc1c[nH]c2n[nH]c(=O)c-2c1	82409248	169128884	/nfs/dbraw/zinc/12/88/84/169128884.db2.gz	CPIQFNYRFJXEQJ-UHFFFAOYSA-N	0	0	160.136	0.535	10	30		ACEERN
N#Cc1cncc(-c2cc(N)ccn2)n1	72204393	169128900	/nfs/dbraw/zinc/12/89/00/169128900.db2.gz	WKKVAPYWDSZAAI-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1ccsc1C(=O)NCCO	306971363	169128933	/nfs/dbraw/zinc/12/89/33/169128933.db2.gz	SAUKBADASLAYHH-UHFFFAOYSA-N	0	0	196.231	0.342	10	30		ACEERN
N#Cc1cn2nccc2nc1N	39135545	169129038	/nfs/dbraw/zinc/12/90/38/169129038.db2.gz	MGUMPBGLHSJPRY-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
N#Cc1cnc2ccccn2c1=O	34068752	169129054	/nfs/dbraw/zinc/12/90/54/169129054.db2.gz	ZHUGMHHNJBXFEP-UHFFFAOYSA-N	0	0	171.159	0.566	10	30		ACEERN
N#Cc1cnc2n1CCOC2	24540994	169129198	/nfs/dbraw/zinc/12/91/98/169129198.db2.gz	XVPODOIXMHQUOP-UHFFFAOYSA-N	0	0	149.153	0.285	10	30		ACEERN
N#Cc1ccnnc1NCCCO	75568361	169129249	/nfs/dbraw/zinc/12/92/49/169129249.db2.gz	JFRKDRMYIQCFKE-UHFFFAOYSA-N	0	0	178.195	0.143	10	30		ACEERN
N#Cc1cnc2n[nH]nc2c1	40541290	169129262	/nfs/dbraw/zinc/12/92/62/169129262.db2.gz	OJAIZWFMXPOAPA-UHFFFAOYSA-N	0	0	145.125	0.225	10	30		ACEERN
N#Cc1cnc2nc(N)nc(N)c2c1	13281726	169129296	/nfs/dbraw/zinc/12/92/96/169129296.db2.gz	ASSXWYAJMDWZGO-UHFFFAOYSA-N	0	0	186.178	0.061	10	30		ACEERN
N#Cc1cnc(C#N)c(Cl)n1	73197510	169129315	/nfs/dbraw/zinc/12/93/15/169129315.db2.gz	ALLUGGDOETVHSP-UHFFFAOYSA-N	0	0	164.555	0.873	10	30		ACEERN
N#Cc1ccsc1NC(=O)CCO	36761538	169129334	/nfs/dbraw/zinc/12/93/34/169129334.db2.gz	CEMTZEDTXHWMTC-UHFFFAOYSA-N	0	0	196.231	0.941	10	30		ACEERN
N#Cc1cn2ncccc2n1	75529381	169129364	/nfs/dbraw/zinc/12/93/64/169129364.db2.gz	PLDJGCKLJCKPRG-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
N#Cc1ccoc1C=O	82411669	169129380	/nfs/dbraw/zinc/12/93/80/169129380.db2.gz	BMGFZXPTNVARBF-UHFFFAOYSA-N	0	0	121.095	0.964	10	30		ACEERN
N#Cc1cn2c(n1)COCC2	83268081	169129415	/nfs/dbraw/zinc/12/94/15/169129415.db2.gz	YDRWDYDRIYJNTQ-UHFFFAOYSA-N	0	0	149.153	0.285	10	30		ACEERN
N#Cc1cnc(=S)[nH]c1	39053223	169129439	/nfs/dbraw/zinc/12/94/39/169129439.db2.gz	JTGSRXMVILYFHL-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
N#Cc1cnn([C@H]2CCC[C@@H]2O)c1N	54599576	169129834	/nfs/dbraw/zinc/12/98/34/169129834.db2.gz	PCDBBHXAUGIMDX-YUMQZZPRSA-N	0	0	192.222	0.423	10	30		ACEERN
N#Cc1cscc1C(N)=O	306301664	169129854	/nfs/dbraw/zinc/12/98/54/169129854.db2.gz	XTBJHPFREJPHPT-UHFFFAOYSA-N	0	0	152.178	0.719	10	30		ACEERN
N#Cc1cnns1	32227638	169129871	/nfs/dbraw/zinc/12/98/71/169129871.db2.gz	RMYKOFBFMSOHTQ-UHFFFAOYSA-N	0	0	111.129	0.410	10	30		ACEERN
N#Cc1cnc[nH]c1=S	2382600	169129982	/nfs/dbraw/zinc/12/99/82/169129982.db2.gz	KNWANTSVXAKXCJ-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
N#Cc1cnn(-c2cnccn2)c1N	62203370	169130022	/nfs/dbraw/zinc/13/00/22/169130022.db2.gz	IENLTEMBSGFESQ-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1cocc1C=O	82411666	169130038	/nfs/dbraw/zinc/13/00/38/169130038.db2.gz	RVJHRLKCCICXSY-UHFFFAOYSA-N	0	0	121.095	0.964	10	30		ACEERN
N#Cc1cnn(CCn2cccn2)c1	306809539	169130041	/nfs/dbraw/zinc/13/00/41/169130041.db2.gz	ACWOWQUQWRWYOQ-UHFFFAOYSA-N	0	0	187.206	0.651	10	30		ACEERN
N#Cc1cnn([C@H]2CCOC2)c1N	33358835	169130076	/nfs/dbraw/zinc/13/00/76/169130076.db2.gz	HOQMOSJPQYKZEU-ZETCQYMHSA-N	0	0	178.195	0.298	10	30		ACEERN
N#Cc1cnn([C@@H]2CCOC2)c1N	33358834	169130095	/nfs/dbraw/zinc/13/00/95/169130095.db2.gz	HOQMOSJPQYKZEU-SSDOTTSWSA-N	0	0	178.195	0.298	10	30		ACEERN
N#Cc1cnn([C@H]2CCC[C@H]2O)c1N	54599578	169130287	/nfs/dbraw/zinc/13/02/87/169130287.db2.gz	PCDBBHXAUGIMDX-JGVFFNPUSA-N	0	0	192.222	0.423	10	30		ACEERN
N#Cc1cnn(C[C@@H]2CCOC2)c1	306456584	169130321	/nfs/dbraw/zinc/13/03/21/169130321.db2.gz	UNUVYSBVSRBSTP-QMMMGPOBSA-N	0	0	177.207	0.791	10	30		ACEERN
N#Cc1cnn(Cc2ccon2)c1	306181796	169130333	/nfs/dbraw/zinc/13/03/33/169130333.db2.gz	VMQADCSWVGBOLS-UHFFFAOYSA-N	0	0	174.163	0.791	10	30		ACEERN
N#Cc1cnn([C@@H]2CCC[C@H]2O)c1N	54599577	169130410	/nfs/dbraw/zinc/13/04/10/169130410.db2.gz	PCDBBHXAUGIMDX-HTQZYQBOSA-N	0	0	192.222	0.423	10	30		ACEERN
N#Cc1cnn(C[C@H]2CCOC2)c1	306456581	169130489	/nfs/dbraw/zinc/13/04/89/169130489.db2.gz	UNUVYSBVSRBSTP-MRVPVSSYSA-N	0	0	177.207	0.791	10	30		ACEERN
N#Cc1cnn(CCC2(O)CC2)c1	307656583	169130542	/nfs/dbraw/zinc/13/05/42/169130542.db2.gz	YTFATOLZXGXGSA-UHFFFAOYSA-N	0	0	177.207	0.670	10	30		ACEERN
N#Cc1cnn(-c2cccnn2)c1N	75577072	169130550	/nfs/dbraw/zinc/13/05/50/169130550.db2.gz	FZWRCIUIBPBSLK-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1coc(CO)c1	75520489	169130579	/nfs/dbraw/zinc/13/05/79/169130579.db2.gz	PPPPJFDWESULFP-UHFFFAOYSA-N	0	0	123.111	0.644	10	30		ACEERN
N#Cc1cnn2c(Cl)nc(N)nc12	44137490	169130605	/nfs/dbraw/zinc/13/06/05/169130605.db2.gz	WPKYUQDDZHESEO-UHFFFAOYSA-N	0	0	194.585	0.232	10	30		ACEERN
N#Cc1csc(CN2CC(O)C2)c1	306925472	169130652	/nfs/dbraw/zinc/13/06/52/169130652.db2.gz	MIMGJMAZNTVDDN-UHFFFAOYSA-N	0	0	194.259	0.796	10	30		ACEERN
N#Cc1cncn(C2CC2)c1=O	253566165	169130660	/nfs/dbraw/zinc/13/06/60/169130660.db2.gz	IPSVVNRWDPOJBO-UHFFFAOYSA-N	0	0	161.164	0.450	10	30		ACEERN
N#Cc1coc(C=O)c1	82411668	169130732	/nfs/dbraw/zinc/13/07/32/169130732.db2.gz	OAGPJSFAZKOTIX-UHFFFAOYSA-N	0	0	121.095	0.964	10	30		ACEERN
N#Cc1cnnc(Cl)c1N	95932853	169130763	/nfs/dbraw/zinc/13/07/63/169130763.db2.gz	CAKXYNZCGJSOPP-UHFFFAOYSA-N	0	0	154.560	0.584	10	30		ACEERN
N#Cc1cnn(CC(=O)NC2CC2)c1	307727462	169130782	/nfs/dbraw/zinc/13/07/82/169130782.db2.gz	FNAPQYGLETYYNF-UHFFFAOYSA-N	0	0	190.206	0.033	10	30		ACEERN
N#Cc1cnn(Cc2ccno2)c1	307104526	169130805	/nfs/dbraw/zinc/13/08/05/169130805.db2.gz	GJTAEHUDJBJVRM-UHFFFAOYSA-N	0	0	174.163	0.791	10	30		ACEERN
N#Cc1cscc1C(=O)NCCO	306470640	169130834	/nfs/dbraw/zinc/13/08/34/169130834.db2.gz	QSXDPANVYIVINO-UHFFFAOYSA-N	0	0	196.231	0.342	10	30		ACEERN
N#Cc1cnn([C@@H]2CCC[C@@H]2O)c1N	54599575	169130847	/nfs/dbraw/zinc/13/08/47/169130847.db2.gz	PCDBBHXAUGIMDX-SFYZADRCSA-N	0	0	192.222	0.423	10	30		ACEERN
N#Cc1cncc2c1CC(=O)N2	44713256	169130871	/nfs/dbraw/zinc/13/08/71/169130871.db2.gz	DPWJZAMAZSWBMR-UHFFFAOYSA-N	0	0	159.148	0.448	10	30		ACEERN
N#Cc1nc(N)sc1N	39134768	169130965	/nfs/dbraw/zinc/13/09/65/169130965.db2.gz	VLDAAVPNRUGBNP-UHFFFAOYSA-N	0	0	140.171	0.179	10	30		ACEERN
N#Cc1nc(N)sc1C#N	39134615	169130980	/nfs/dbraw/zinc/13/09/80/169130980.db2.gz	QTGIFTCDTLWDQE-UHFFFAOYSA-N	0	0	150.166	0.469	10	30		ACEERN
N#Cc1nc(N)cs1	72204572	169131001	/nfs/dbraw/zinc/13/10/01/169131001.db2.gz	LZQKWRVCCWNAJU-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
N#Cc1nc(Cl)c(NN)nc1C#N	37737470	169131004	/nfs/dbraw/zinc/13/10/04/169131004.db2.gz	CUENPWPZVZXWOC-UHFFFAOYSA-N	0	0	194.585	0.159	10	30		ACEERN
N#Cc1nc(Cl)c2c[nH]nc2n1	89222287	169131015	/nfs/dbraw/zinc/13/10/15/169131015.db2.gz	NTFXBKKLSZPVTK-UHFFFAOYSA-N	0	0	179.570	0.878	10	30		ACEERN
N#Cc1nc(N)nc(-c2ccccc2)n1	48533516	169131019	/nfs/dbraw/zinc/13/10/19/169131019.db2.gz	KVFRXOFKQWVSEK-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1nc(Cl)c(=S)[nH]c1N	34080255	169131022	/nfs/dbraw/zinc/13/10/22/169131022.db2.gz	HMBFUFXMUAIAKR-UHFFFAOYSA-N	0	0	186.627	0.873	10	30		ACEERN
N#Cc1nc(Cl)c(N)nc1N	2539473	169131065	/nfs/dbraw/zinc/13/10/65/169131065.db2.gz	AQENTCJPUUSHCK-UHFFFAOYSA-N	0	0	169.575	0.166	10	30		ACEERN
N#Cc1nnn(CCO)c1C1CC1	62305267	169131212	/nfs/dbraw/zinc/13/12/12/169131212.db2.gz	WIFZFTVZBOWGNQ-UHFFFAOYSA-N	0	0	178.195	0.019	10	30		ACEERN
N#Cc1ncn(-c2ncccn2)c1N	62719486	169131218	/nfs/dbraw/zinc/13/12/18/169131218.db2.gz	QLLGYZUOXFKCGV-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1ncn(-c2ccc(N)cc2)n1	61841563	169131227	/nfs/dbraw/zinc/13/12/27/169131227.db2.gz	GILYRRULBNZWBR-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ncn(-c2cc(N)ccn2)n1	61841611	169131276	/nfs/dbraw/zinc/13/12/76/169131276.db2.gz	UWWCCMISRWDQIA-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1ncsc1C#N	39134844	169131359	/nfs/dbraw/zinc/13/13/59/169131359.db2.gz	MBYIVGNQMGGURT-UHFFFAOYSA-N	0	0	135.151	0.886	10	30		ACEERN
N#Cc1ncn(-c2ncccc2N)n1	61841559	169131371	/nfs/dbraw/zinc/13/13/71/169131371.db2.gz	HVDOEVQTPFYGPQ-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1nn(CCO)c2c1CCCC2	32008355	169131384	/nfs/dbraw/zinc/13/13/84/169131384.db2.gz	IVDYATUFRCOIBN-UHFFFAOYSA-N	0	0	191.234	0.626	10	30		ACEERN
N#Cc1no[n+]([O-])c1-c1ccccc1	13831323	169131402	/nfs/dbraw/zinc/13/14/02/169131402.db2.gz	WJOXYPNQASUCHB-UHFFFAOYSA-N	0	0	187.158	0.847	10	30		ACEERN
N#Cc1ncn(-c2ccc(N)cn2)n1	61841557	169131410	/nfs/dbraw/zinc/13/14/10/169131410.db2.gz	AMVFJKDKJGRAEN-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1ncn(-c2ccc(N)nc2)n1	61841568	169131418	/nfs/dbraw/zinc/13/14/18/169131418.db2.gz	XGEFPPYLEWEOIV-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1nnc2sccn12	75847224	169131472	/nfs/dbraw/zinc/13/14/72/169131472.db2.gz	JLQKSJAGFCHEIM-UHFFFAOYSA-N	0	0	150.166	0.662	10	30		ACEERN
N#Cc1nnc2ccccn12	24551749	169131486	/nfs/dbraw/zinc/13/14/86/169131486.db2.gz	ZVMJGHCFPMTVIR-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
N#Cc1ncn(Cc2ccccc2N)n1	61841635	169131488	/nfs/dbraw/zinc/13/14/88/169131488.db2.gz	LXHSHDIJZPBVLK-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
N#Cc1ncn(Cc2ccc(N)cc2)n1	61841632	169131538	/nfs/dbraw/zinc/13/15/38/169131538.db2.gz	UDZVEPPQAWGQKL-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
N#Cc1nn(CCO)c2c1CCC2	32006974	169131624	/nfs/dbraw/zinc/13/16/24/169131624.db2.gz	OGXCHTLBANFHBZ-UHFFFAOYSA-N	0	0	177.207	0.236	10	30		ACEERN
N#Cc1ncn(-c2ccccn2)c1N	62719444	169131665	/nfs/dbraw/zinc/13/16/65/169131665.db2.gz	HAORANVDKSDOSM-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ncn(-c2cccnc2)c1N	62719447	169131679	/nfs/dbraw/zinc/13/16/79/169131679.db2.gz	BAPDNDUIMCRLSJ-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1ncn2ccc(=S)[nH]c12	29397130	169131707	/nfs/dbraw/zinc/13/17/07/169131707.db2.gz	UDHISHOFESTYPB-UHFFFAOYSA-N	0	0	176.204	0.890	10	30		ACEERN
N#Cc1ncn2ccc(=O)[nH]c12	29401072	169131724	/nfs/dbraw/zinc/13/17/24/169131724.db2.gz	HIBIJRSNVYGSBA-UHFFFAOYSA-N	0	0	160.136	0.307	10	30		ACEERN
N#Cc1nnc(N=[N+]=[N-])nc1N	13304197	169131777	/nfs/dbraw/zinc/13/17/77/169131777.db2.gz	XYGXQDVMAIOQKH-UHFFFAOYSA-N	0	0	162.116	0.267	10	30		ACEERN
N#Cc1nnn(CCO)c1C1CCC1	62305532	169131782	/nfs/dbraw/zinc/13/17/82/169131782.db2.gz	QMWYHJHLYSNZMX-UHFFFAOYSA-N	0	0	192.222	0.410	10	30		ACEERN
N#Cc1ncn2c1NC(=S)CC2	29405815	169131835	/nfs/dbraw/zinc/13/18/35/169131835.db2.gz	ZSVDQHZBEUCGGD-UHFFFAOYSA-N	0	0	178.220	0.898	10	30		ACEERN
N/C(Cc1cccc2[nH]cnc12)=N\O	95922822	169132044	/nfs/dbraw/zinc/13/20/44/169132044.db2.gz	HEYUFXQMJIOOMZ-UHFFFAOYSA-N	0	0	190.206	0.852	10	30		ACEERN
N/C(CCOCC1CC1)=N\O	19870931	169132059	/nfs/dbraw/zinc/13/20/59/169132059.db2.gz	IRKOKZNLLCPXSH-UHFFFAOYSA-N	0	0	158.201	0.550	10	30		ACEERN
N/C(=N\O)c1ccc2c(c1)CC(=O)N2	82588436	169132083	/nfs/dbraw/zinc/13/20/83/169132083.db2.gz	BJGSQTAALUPTRP-UHFFFAOYSA-N	0	0	191.190	0.276	10	30		ACEERN
N/C(CCOC1CCOCC1)=N/O	40993207	169132086	/nfs/dbraw/zinc/13/20/86/169132086.db2.gz	AYOVVZCVIDGYNF-UHFFFAOYSA-N	0	0	188.227	0.319	10	30		ACEERN
N/C(COC[C@H]1CCCCO1)=N\O	19481496	169132138	/nfs/dbraw/zinc/13/21/38/169132138.db2.gz	AQHLJUSQJJVFNP-SSDOTTSWSA-N	0	0	188.227	0.319	10	30		ACEERN
N/C(=N\O)c1ccccc1CO	34978178	169132141	/nfs/dbraw/zinc/13/21/41/169132141.db2.gz	PTXFRVDWOLXFHD-UHFFFAOYSA-N	0	0	166.180	0.273	10	30		ACEERN
N/C(=N\O)c1ccc(OCCO)cc1	19870904	169132214	/nfs/dbraw/zinc/13/22/14/169132214.db2.gz	YYUCDNSXNWMJMY-UHFFFAOYSA-N	0	0	196.206	0.152	10	30		ACEERN
N/C(CC(=O)N1C[C@@H]2CC[C@H]1C2)=N/O	49725018	169132228	/nfs/dbraw/zinc/13/22/28/169132228.db2.gz	GAUFMXDGFRPTGP-RQJHMYQMSA-N	0	0	197.238	0.134	10	30		ACEERN
NC(=S)NN1CCCC1	29410946	169132245	/nfs/dbraw/zinc/13/22/45/169132245.db2.gz	LUZJFNYVKQEEGM-UHFFFAOYSA-N	0	0	145.231	0.242	10	30	in-vivo	ACEERN
N/C(CCn1cc(Cl)cn1)=N\O	38053591	169132279	/nfs/dbraw/zinc/13/22/79/169132279.db2.gz	QHJNKWDPMIQGNY-UHFFFAOYSA-N	0	0	188.618	0.673	10	30		ACEERN
N/C(NCCCc1ccccc1)=[NH+]\O	52833851	169132339	/nfs/dbraw/zinc/13/23/39/169132339.db2.gz	QSJCIRAZCACLIY-UHFFFAOYSA-N	0	0	193.250	0.913	10	30		ACEERN
N/C(COC[C@@H]1CCCCO1)=N\O	19481494	169132357	/nfs/dbraw/zinc/13/23/57/169132357.db2.gz	AQHLJUSQJJVFNP-ZETCQYMHSA-N	0	0	188.227	0.319	10	30		ACEERN
N/C(CSc1ccccn1)=N\O	8552692	169132386	/nfs/dbraw/zinc/13/23/86/169132386.db2.gz	VYKVUQVTGPRROR-UHFFFAOYSA-N	0	0	183.236	0.920	10	30		ACEERN
NC(N=O)Nc1ccc([N+](=O)[O-])cc1	28016232	169132407	/nfs/dbraw/zinc/13/24/07/169132407.db2.gz	PZCMBYNETUEFHQ-UHFFFAOYSA-N	0	0	196.166	0.520	10	30		ACEERN
N/C(=N\O)c1ccc2oc(=O)[nH]c2c1	82588664	169132455	/nfs/dbraw/zinc/13/24/55/169132455.db2.gz	QWUNBEGLURYHFR-UHFFFAOYSA-N	0	0	193.162	0.216	10	30		ACEERN
N/C(CCOC[C@H]1CCCO1)=N\O	19437151	169132486	/nfs/dbraw/zinc/13/24/86/169132486.db2.gz	XEGZKPNTSKHASF-SSDOTTSWSA-N	0	0	188.227	0.319	10	30		ACEERN
N/C(CC(F)F)=N\O	37755960	169132504	/nfs/dbraw/zinc/13/25/04/169132504.db2.gz	ZSRLCOXLHISZED-UHFFFAOYSA-N	0	0	124.090	0.388	10	30		ACEERN
N/C(=N\O)c1ccc2c(c1)C[NH2+]CC2	114563388	169132575	/nfs/dbraw/zinc/13/25/75/169132575.db2.gz	CSRYVKOTKDCBAG-UHFFFAOYSA-N	0	0	191.234	0.427	10	30		ACEERN
N/C(CSc1ncccn1)=N\O	19870289	169132611	/nfs/dbraw/zinc/13/26/11/169132611.db2.gz	XLRAKGQYHAGFEE-UHFFFAOYSA-N	0	0	184.224	0.315	10	30		ACEERN
N/C(=N\O)c1cc(F)ccc1N	75848383	169132636	/nfs/dbraw/zinc/13/26/36/169132636.db2.gz	UBPOLAULDJSRMW-UHFFFAOYSA-N	0	0	169.159	0.502	10	30		ACEERN
N/C(=N\[O-])c1ncc([N+](=O)[O-])s1	4394414	169132658	/nfs/dbraw/zinc/13/26/58/169132658.db2.gz	XWJZVZQXTFEADJ-UHFFFAOYSA-N	0	0	188.168	0.146	10	30		ACEERN
NC(=NC=O)c1ccccc1	38865645	169132720	/nfs/dbraw/zinc/13/27/20/169132720.db2.gz	QMHOYWRBWRIGEN-UHFFFAOYSA-N	0	0	148.165	0.548	10	30		ACEERN
N/C(Cc1ccc(O)c(O)c1)=N\O	21302625	169132785	/nfs/dbraw/zinc/13/27/85/169132785.db2.gz	FYNZTLIVLZYLIG-UHFFFAOYSA-N	0	0	182.179	0.387	10	30		ACEERN
N/C(CC(=O)Nc1cccnc1)=N\O	36929687	169132833	/nfs/dbraw/zinc/13/28/33/169132833.db2.gz	VPIAFVJXWKSAFY-UHFFFAOYSA-N	0	0	194.194	0.157	10	30		ACEERN
N/C(CCSc1nc[nH]n1)=N\O	19847742	169132841	/nfs/dbraw/zinc/13/28/41/169132841.db2.gz	QZHPGYKWGMXDLI-UHFFFAOYSA-N	0	0	187.228	0.033	10	30		ACEERN
N/C(CCc1ccncc1)=N\O	37662880	169132848	/nfs/dbraw/zinc/13/28/48/169132848.db2.gz	KUPMTJNTLJNWTH-UHFFFAOYSA-N	0	0	165.196	0.761	10	30		ACEERN
N/C(NC(C1CC1)C1CC1)=[NH+]\O	52834730	169132854	/nfs/dbraw/zinc/13/28/54/169132854.db2.gz	OEJMWBFVAYDWBO-UHFFFAOYSA-N	0	0	169.228	0.469	10	30		ACEERN
N/C(NCCc1ccccc1)=[NH+]\O	28089055	169132864	/nfs/dbraw/zinc/13/28/64/169132864.db2.gz	FEKOVKCPDOVNRE-UHFFFAOYSA-N	0	0	179.223	0.523	10	30		ACEERN
N/C(=N\O)c1cccc2c1CC[NH2+]C2	114563102	169132872	/nfs/dbraw/zinc/13/28/72/169132872.db2.gz	MFUJKJZTNGKJNQ-UHFFFAOYSA-N	0	0	191.234	0.427	10	30		ACEERN
N/C(CC(=O)NCc1ccco1)=N\O	16430250	169132898	/nfs/dbraw/zinc/13/28/98/169132898.db2.gz	XDQMQKGEIGSZSJ-UHFFFAOYSA-N	0	0	197.194	0.032	10	30		ACEERN
NC(=S)N=NCc1cccnn1	1729761	169132917	/nfs/dbraw/zinc/13/29/17/169132917.db2.gz	SSWZPIPQEAWSRW-RUDMXATFSA-N	0	0	181.224	0.055	10	30		ACEERN
NC(N=O)Nc1ccc2c[nH]nc2c1	28007825	169132963	/nfs/dbraw/zinc/13/29/63/169132963.db2.gz	ZHHSMJNCUSZLJI-UHFFFAOYSA-N	0	0	191.194	0.488	10	30		ACEERN
N/C=C/C#Cc1ccccn1	39375087	169132987	/nfs/dbraw/zinc/13/29/87/169132987.db2.gz	CVKDCVPDUIJLPZ-XVNBXDOJSA-N	0	0	144.177	0.906	10	30		ACEERN
N/C(CNC(=O)c1cccs1)=N/O	40371654	169132996	/nfs/dbraw/zinc/13/29/96/169132996.db2.gz	PSAFRHHGRYKIMG-UHFFFAOYSA-N	0	0	199.235	0.224	10	30		ACEERN
N=C(Nc1ccccn1)c1cncnc1	39117412	169133004	/nfs/dbraw/zinc/13/30/04/169133004.db2.gz	ZZIDFVQFAMPVGJ-UHFFFAOYSA-N	0	0	199.217	0.909	10	30		ACEERN
N/C(CNC(=O)C1CCCCC1)=N/O	40371841	169133031	/nfs/dbraw/zinc/13/30/31/169133031.db2.gz	LHUTVLHVILZPBZ-UHFFFAOYSA-N	0	0	199.254	0.429	10	30		ACEERN
N/C(Cn1ncc2ccccc21)=N\O	50526088	169133057	/nfs/dbraw/zinc/13/30/57/169133057.db2.gz	HHMCDJLWSLXXOQ-UHFFFAOYSA-N	0	0	190.206	0.783	10	30		ACEERN
[NH2+]=C(NO)Nc1ccccc1	13558689	169133081	/nfs/dbraw/zinc/13/30/81/169133081.db2.gz	NPMOWVIHURUZDS-UHFFFAOYSA-N	0	0	151.169	0.612	10	30		ACEERN
N/C(CNC(=O)C1CCCC1)=N/O	40371611	169133115	/nfs/dbraw/zinc/13/31/15/169133115.db2.gz	MMYSYXWAOXDDFW-UHFFFAOYSA-N	0	0	185.227	0.039	10	30		ACEERN
N/C(=[NH+]\O)N1CCc2ccccc2C1	13513499	169133141	/nfs/dbraw/zinc/13/31/41/169133141.db2.gz	XTTAIKKVDJISCN-UHFFFAOYSA-N	0	0	191.234	0.749	10	30		ACEERN
N/C(CSc1nncs1)=N\O	19847926	169133194	/nfs/dbraw/zinc/13/31/94/169133194.db2.gz	GHRJOEULLRYNAX-UHFFFAOYSA-N	0	0	190.253	0.377	10	30		ACEERN
N/C(COC1CCCC1)=N\O	19503864	169133236	/nfs/dbraw/zinc/13/32/36/169133236.db2.gz	GGUYJRIQCYGUJL-UHFFFAOYSA-N	0	0	158.201	0.692	10	30		ACEERN
N/C(NCCc1ccc(F)cc1)=[NH+]\O	52833454	169133246	/nfs/dbraw/zinc/13/32/46/169133246.db2.gz	QUPVUEMQLYHJLQ-UHFFFAOYSA-N	0	0	197.213	0.662	10	30		ACEERN
N/C(CC(=O)N1C[C@H]2CC[C@@H]1C2)=N\O	49725020	169133277	/nfs/dbraw/zinc/13/32/77/169133277.db2.gz	GAUFMXDGFRPTGP-NKWVEPMBSA-N	0	0	197.238	0.134	10	30		ACEERN
N/C(=N\O)c1csc([N+](=O)[O-])c1	4323484	169133305	/nfs/dbraw/zinc/13/33/05/169133305.db2.gz	FYOIAZHRRXGKCR-UHFFFAOYSA-N	0	0	187.180	0.751	10	30		ACEERN
NC(N=O)Nc1ccc(F)cc1	13558690	169133311	/nfs/dbraw/zinc/13/33/11/169133311.db2.gz	IVFJUPFFVGHRSI-UHFFFAOYSA-N	0	0	169.159	0.751	10	30		ACEERN
N/C(CNC(=O)c1ccsc1)=N/O	40371657	169133418	/nfs/dbraw/zinc/13/34/18/169133418.db2.gz	UICZELVUAQBVNU-UHFFFAOYSA-N	0	0	199.235	0.224	10	30		ACEERN
N/C(NCCc1ccc(O)cc1)=[NH+]\O	52834024	169133424	/nfs/dbraw/zinc/13/34/24/169133424.db2.gz	KZBSHRDLUVUKPD-UHFFFAOYSA-N	0	0	195.222	0.228	10	30		ACEERN
N/C(=N\O)c1cccc(CCO)c1	113563389	169133434	/nfs/dbraw/zinc/13/34/34/169133434.db2.gz	NOLUPSWFOCDWBV-UHFFFAOYSA-N	0	0	180.207	0.316	10	30		ACEERN
N/C(CSc1nccs1)=N/O	40676915	169133439	/nfs/dbraw/zinc/13/34/39/169133439.db2.gz	ZYVYPNVVERNBGN-UHFFFAOYSA-N	0	0	189.265	0.982	10	30		ACEERN
N/C(COc1ccc(CO)cc1)=N/O	40711107	169133474	/nfs/dbraw/zinc/13/34/74/169133474.db2.gz	BSDVYONGXZEICT-UHFFFAOYSA-N	0	0	196.206	0.304	10	30		ACEERN
N/C(CCOC[C@H]1CCOC1)=N\O	49690305	169133494	/nfs/dbraw/zinc/13/34/94/169133494.db2.gz	KHMLCXMNJJLFQM-ZETCQYMHSA-N	0	0	188.227	0.176	10	30		ACEERN
N/C(=N\[O-])c1ccc([N+](=O)[O-])o1	4382678	169133507	/nfs/dbraw/zinc/13/35/07/169133507.db2.gz	WKIPQMJEBCEACS-UHFFFAOYSA-N	0	0	171.112	0.282	10	30		ACEERN
NC(N=O)Nc1ccsc1	13558694	169133535	/nfs/dbraw/zinc/13/35/35/169133535.db2.gz	GUPJAXHGONDKEQ-UHFFFAOYSA-N	0	0	157.198	0.673	10	30		ACEERN
N/C(CC[NH+]1CCSCC1)=N\O	20257356	169133564	/nfs/dbraw/zinc/13/35/64/169133564.db2.gz	ABQZIFUZRZUJPR-UHFFFAOYSA-N	0	0	189.284	0.172	10	30		ACEERN
N/C(CCSc1ncccn1)=N\O	19870292	169133572	/nfs/dbraw/zinc/13/35/72/169133572.db2.gz	DBTWZQPZBCVYKX-UHFFFAOYSA-N	0	0	198.251	0.705	10	30		ACEERN
N/C(CCOC[C@@H]1CCCO1)=N\O	19437149	169133603	/nfs/dbraw/zinc/13/36/03/169133603.db2.gz	XEGZKPNTSKHASF-ZETCQYMHSA-N	0	0	188.227	0.319	10	30		ACEERN
N/C(CC(=O)N1CCCCCC1)=N\O	36929681	169133609	/nfs/dbraw/zinc/13/36/09/169133609.db2.gz	FOONINZEZZVMCA-UHFFFAOYSA-N	0	0	199.254	0.526	10	30		ACEERN
N/C(CCOC[C@@H]1CCOC1)=N\O	49690304	169133628	/nfs/dbraw/zinc/13/36/28/169133628.db2.gz	KHMLCXMNJJLFQM-SSDOTTSWSA-N	0	0	188.227	0.176	10	30		ACEERN
[NH2+]=C(CS)NCc1ccncc1	147262155	169133675	/nfs/dbraw/zinc/13/36/75/169133675.db2.gz	VTVXZMDKCCHBAA-UHFFFAOYSA-N	0	0	181.264	0.869	10	30		ACEERN
N/C(CCOCc1ccco1)=N\O	19438531	169133684	/nfs/dbraw/zinc/13/36/84/169133684.db2.gz	SYQRUGBVQVXZBT-UHFFFAOYSA-N	0	0	184.195	0.933	10	30		ACEERN
N/C(COCCc1ccccn1)=N\O	26516576	169133698	/nfs/dbraw/zinc/13/36/98/169133698.db2.gz	MPUWIASVBFOMRU-UHFFFAOYSA-N	0	0	195.222	0.387	10	30		ACEERN
N/C(CC[NH2+]Cc1ccco1)=N/O	26506175	169133712	/nfs/dbraw/zinc/13/37/12/169133712.db2.gz	OTYMALMVLXKWNM-UHFFFAOYSA-N	0	0	183.211	0.506	10	30		ACEERN
N/C(=N\O)c1ccc(CO)c(F)c1	36949593	169133728	/nfs/dbraw/zinc/13/37/28/169133728.db2.gz	XJFYMSCMHWLIEE-UHFFFAOYSA-N	0	0	184.170	0.413	10	30		ACEERN
N/C(=N\O)c1ccc2c(c1)CC[NH2+]C2	114561982	169133739	/nfs/dbraw/zinc/13/37/39/169133739.db2.gz	ONBQOJUFNRMBFC-UHFFFAOYSA-N	0	0	191.234	0.427	10	30		ACEERN
NN=C(N)c1cccc(F)c1F	54215119	169133898	/nfs/dbraw/zinc/13/38/98/169133898.db2.gz	SDTRFXBSADPJTC-UHFFFAOYSA-N	0	0	171.150	0.544	10	30		ACEERN
NN=C(N)c1c(F)cc(F)cc1F	75851324	169133913	/nfs/dbraw/zinc/13/39/13/169133913.db2.gz	DGPOBDKTZCMMNL-UHFFFAOYSA-N	0	0	189.140	0.683	10	30		ACEERN
NN=C1CC(=O)c2ccccc21	105862135	169133978	/nfs/dbraw/zinc/13/39/78/169133978.db2.gz	QDEDEJDOELHRAJ-FLIBITNWSA-N	0	0	160.176	0.936	10	30		ACEERN
N/[NH+]=C(/C(=O)[O-])c1ccccc1N	33297396	169134034	/nfs/dbraw/zinc/13/40/34/169134034.db2.gz	HMAMLTVRTZWGEQ-YRNVUSSQSA-N	0	0	179.179	0.016	10	30		ACEERN
NN=C(N)c1nc2cccnc2s1	75851482	169134049	/nfs/dbraw/zinc/13/40/49/169134049.db2.gz	WYGHLJLVDGTLLE-UHFFFAOYSA-N	0	0	193.235	0.270	10	30		ACEERN
NN=C(NC1CC1)c1ccccn1	42036605	169134118	/nfs/dbraw/zinc/13/41/18/169134118.db2.gz	ARNUUBRYYTZKKI-UHFFFAOYSA-N	0	0	176.223	0.454	10	30		ACEERN
NN=C(N)c1cccc2c1OCCO2	42038663	169134123	/nfs/dbraw/zinc/13/41/23/169134123.db2.gz	PRLJDAPZJWTUFL-UHFFFAOYSA-N	0	0	193.206	0.037	10	30		ACEERN
NN=C1N[C@H]2CCC[C@@H]2S1	40174161	169134127	/nfs/dbraw/zinc/13/41/27/169134127.db2.gz	CYCQVRMWNBXESK-WHFBIAKZSA-N	0	0	157.242	0.474	10	30		ACEERN
N/N=C1\C(=O)Nc2cccc(Cl)c21	34113295	169134186	/nfs/dbraw/zinc/13/41/86/169134186.db2.gz	WPXZFSQTAFULLU-UHFFFAOYSA-N	0	0	195.609	0.955	10	30		ACEERN
NN=C1CCCc2nonc21	5185467	169134231	/nfs/dbraw/zinc/13/42/31/169134231.db2.gz	CDXKNGZCYQAXOI-YWEYNIOJSA-N	0	0	152.157	0.069	10	30		ACEERN
NN=C(NC1CC1)c1ccoc1	42036718	169134246	/nfs/dbraw/zinc/13/42/46/169134246.db2.gz	BLCGMBZMTFULAQ-UHFFFAOYSA-N	0	0	165.196	0.652	10	30		ACEERN
NN=C1C(=O)Sc2ccccc21	22066972	169134276	/nfs/dbraw/zinc/13/42/76/169134276.db2.gz	ZTYBBJIGTRVUAB-JXMROGBWSA-N	0	0	178.216	0.982	10	30		ACEERN
NN=C(NC1CC1)c1cccnc1	42036595	169134303	/nfs/dbraw/zinc/13/43/03/169134303.db2.gz	OMRMDTDAXGHCLB-UHFFFAOYSA-N	0	0	176.223	0.454	10	30		ACEERN
NN=C1CC(F)=CC(F)=N1	95670848	169134369	/nfs/dbraw/zinc/13/43/69/169134369.db2.gz	GLYSUNHNNREJTL-YHYXMXQVSA-N	0	0	145.112	0.884	10	30		ACEERN
N=CNc1cccc2nonc12	5277666	169134373	/nfs/dbraw/zinc/13/43/73/169134373.db2.gz	AHKWFHMKHKJPQY-UHFFFAOYSA-N	0	0	162.152	0.841	10	30		ACEERN
NN=Cc1ccncc1	72230863	169134439	/nfs/dbraw/zinc/13/44/39/169134439.db2.gz	BLEQFIQOCMNEBW-UITAMQMPSA-N	0	0	121.143	0.374	10	30		ACEERN
NN=C(N)c1cccs1	42013326	169134496	/nfs/dbraw/zinc/13/44/96/169134496.db2.gz	CKHURWPGWOSMQT-UHFFFAOYSA-N	0	0	141.199	0.327	10	30		ACEERN
NN=C(N)c1cc2c(s1)CCC2	42038504	169134503	/nfs/dbraw/zinc/13/45/03/169134503.db2.gz	HAXVKJONDKDMGZ-UHFFFAOYSA-N	0	0	181.264	0.816	10	30		ACEERN
NNC(N)=C1CC(F)(F)C1(F)F	4203880	169134508	/nfs/dbraw/zinc/13/45/08/169134508.db2.gz	CUTUGQYKYPXZDQ-UWTATZPHSA-N	0	0	185.124	0.508	10	30		ACEERN
NN=Cc1ccccn1	1606671	169134510	/nfs/dbraw/zinc/13/45/10/169134510.db2.gz	MMFWSQULBRVAKP-WEVVVXLNSA-N	0	0	121.143	0.374	10	30		ACEERN
NN=C1N[C@H]2CCC[C@H]2S1	40174157	169134513	/nfs/dbraw/zinc/13/45/13/169134513.db2.gz	CYCQVRMWNBXESK-CRCLSJGQSA-N	0	0	157.242	0.474	10	30		ACEERN
N/C=C1\C(=O)ON=C1c1ccccc1	204933052	169134541	/nfs/dbraw/zinc/13/45/41/169134541.db2.gz	IXMXHRJFHCTYNP-VURMDHGXSA-N	0	0	188.186	0.790	10	30		ACEERN
NN=C(N)c1ccc(F)cc1F	42038472	169134581	/nfs/dbraw/zinc/13/45/81/169134581.db2.gz	ASRFUIUHGWPZGS-UHFFFAOYSA-N	0	0	171.150	0.544	10	30		ACEERN
N=NC1NCCN1c1ccccc1	28714423	169134601	/nfs/dbraw/zinc/13/46/01/169134601.db2.gz	RVNKQIUTTQEMJZ-UHFFFAOYSA-N	0	0	176.223	0.326	10	30		ACEERN
NN=C(NC1CC1)c1ccon1	44588019	169134631	/nfs/dbraw/zinc/13/46/31/169134631.db2.gz	LFRPPRCLHJHVPD-UHFFFAOYSA-N	0	0	166.184	0.047	10	30		ACEERN
NNC(N)=C1CC(F)(F)C1(F)F	4203881	169134715	/nfs/dbraw/zinc/13/47/15/169134715.db2.gz	CUTUGQYKYPXZDQ-REOHCLBHSA-N	0	0	185.124	0.508	10	30		ACEERN
N[NH+]=C(C(=O)[O-])c1ccccc1N	262256	169134756	/nfs/dbraw/zinc/13/47/56/169134756.db2.gz	HMAMLTVRTZWGEQ-XFFZJAGNSA-N	0	0	179.179	0.016	10	30		ACEERN
N=CNc1ncccn1	39052354	169134766	/nfs/dbraw/zinc/13/47/66/169134766.db2.gz	HZTNBEWLAMHPTO-UHFFFAOYSA-N	0	0	122.131	0.095	10	30		ACEERN
NN=Cc1cccc([N+](=O)[O-])c1	1675810	169134796	/nfs/dbraw/zinc/13/47/96/169134796.db2.gz	UZIZWAZLQISJBL-WEVVVXLNSA-N	0	0	165.152	0.887	10	30		ACEERN
NC=C1C=C2C=CC2=CC1=O	100205446	169134949	/nfs/dbraw/zinc/13/49/49/169134949.db2.gz	NNVUUQIBMQDLGG-YVMONPNESA-N	0	0	145.161	0.834	10	30		ACEERN
NN=Cc1ccc(C=NN)cc1	1498467	169134956	/nfs/dbraw/zinc/13/49/56/169134956.db2.gz	VHEYLNZWSUUFMN-YDWXAUTNSA-N	0	0	162.196	0.272	10	30		ACEERN
NN=C(N)c1ccc(Cl)s1	42013647	169135052	/nfs/dbraw/zinc/13/50/52/169135052.db2.gz	MEMJJVWSKKLCNE-UHFFFAOYSA-N	0	0	175.644	0.981	10	30		ACEERN
N/N=C1\C(=O)Sc2ccccc21	100444186	169135130	/nfs/dbraw/zinc/13/51/30/169135130.db2.gz	ZTYBBJIGTRVUAB-YFHOEESVSA-N	0	0	178.216	0.982	10	30	in-vitro	ACEERN
NN=C(NC1CC1)c1ccco1	42036735	169135139	/nfs/dbraw/zinc/13/51/39/169135139.db2.gz	CCSMRHDBDARWMJ-UHFFFAOYSA-N	0	0	165.196	0.652	10	30		ACEERN
NN=C(N)c1ccccc1[N+](=O)[O-]	44317592	169135145	/nfs/dbraw/zinc/13/51/45/169135145.db2.gz	FRFDPWGALNZZSJ-UHFFFAOYSA-N	0	0	180.167	0.174	10	30		ACEERN
NN=C(N)c1ccsc1	48735753	169135207	/nfs/dbraw/zinc/13/52/07/169135207.db2.gz	HVBHOVBDHLAGKX-UHFFFAOYSA-N	0	0	141.199	0.327	10	30		ACEERN
NN=C(N)c1nc2c(s1)CCCC2	75851463	169135247	/nfs/dbraw/zinc/13/52/47/169135247.db2.gz	WJUUGXDBOIQKJF-UHFFFAOYSA-N	0	0	196.279	0.601	10	30		ACEERN
NN=C1N[C@@H]2CCC[C@H]2S1	40174155	169135282	/nfs/dbraw/zinc/13/52/82/169135282.db2.gz	CYCQVRMWNBXESK-RFZPGFLSSA-N	0	0	157.242	0.474	10	30		ACEERN
NN=Cc1ccccn1	17174158	169135300	/nfs/dbraw/zinc/13/53/00/169135300.db2.gz	MMFWSQULBRVAKP-UITAMQMPSA-N	0	0	121.143	0.374	10	30		ACEERN
N=CNc1ncccc1O	34075426	169135306	/nfs/dbraw/zinc/13/53/06/169135306.db2.gz	WSENWMJRKNTCRK-UHFFFAOYSA-N	0	0	137.142	0.406	10	30		ACEERN
NN=C(N)c1ccc(F)c(F)c1F	75851325	169135331	/nfs/dbraw/zinc/13/53/31/169135331.db2.gz	UNIHLSCTNCTLNU-UHFFFAOYSA-N	0	0	189.140	0.683	10	30		ACEERN
NN=C(N)c1nccc2ccccc12	49832465	169135396	/nfs/dbraw/zinc/13/53/96/169135396.db2.gz	VEEUXKNAQUILKP-UHFFFAOYSA-N	0	0	186.218	0.814	10	30		ACEERN
NN=C1N[C@@H]2CCC[C@@H]2S1	40174159	169135417	/nfs/dbraw/zinc/13/54/17/169135417.db2.gz	CYCQVRMWNBXESK-UHNVWZDZSA-N	0	0	157.242	0.474	10	30		ACEERN
N/N=C1\C(=O)Nc2cc(Cl)ccc21	96190938	169135467	/nfs/dbraw/zinc/13/54/67/169135467.db2.gz	WWNKLPNAWLOXDA-UHFFFAOYSA-N	0	0	195.609	0.955	10	30		ACEERN
NN=Cc1ccco1	3650005	169135486	/nfs/dbraw/zinc/13/54/86/169135486.db2.gz	KORIGDPDWZZQCO-QPJJXVBHSA-N	0	0	110.116	0.572	10	30		ACEERN
N=NC1CCCC(N=N)C1	33749738	169135510	/nfs/dbraw/zinc/13/55/10/169135510.db2.gz	IIDULZSZDPRDPV-VTBWALSUSA-N	0	0	140.190	0.190	10	30		ACEERN
NN=C(NC1CCCC1)c1ccon1	44588029	169135516	/nfs/dbraw/zinc/13/55/16/169135516.db2.gz	ARXCOFFYLBUVKQ-UHFFFAOYSA-N	0	0	194.238	0.827	10	30		ACEERN
NC(N=O)NN=Cc1ccc(O)cc1	49803198	169143089	/nfs/dbraw/zinc/14/30/89/169143089.db2.gz	QUBAJXFKYCMGJT-BJMVGYQFSA-N	0	0	194.194	0.229	10	30		ACEERN
NC(N=O)NN=Cc1ccccc1	6578345	169143308	/nfs/dbraw/zinc/14/33/08/169143308.db2.gz	XJHBGNUROHMTTD-UXBLZVDNSA-N	0	0	178.195	0.524	10	30		ACEERN
NC(=O)C#Cc1cccs1	39048773	169145916	/nfs/dbraw/zinc/14/59/16/169145916.db2.gz	KRKJJJJXMYCMQL-UHFFFAOYSA-N	0	0	151.190	0.585	10	30		ACEERN
NC(=O)C1(/C(N)=N/O)CCCCC1	44784584	169145953	/nfs/dbraw/zinc/14/59/53/169145953.db2.gz	PNUOKPDVSMNCNQ-UHFFFAOYSA-N	0	0	185.227	0.169	10	30		ACEERN
NC(=O)C1(/C(N)=N/O)CCCCCC1	44784585	169146063	/nfs/dbraw/zinc/14/60/63/169146063.db2.gz	KJOGGLTXMGOICF-UHFFFAOYSA-N	0	0	199.254	0.559	10	30		ACEERN
NC(=O)C#Cc1cccc(F)c1	39038368	169146595	/nfs/dbraw/zinc/14/65/95/169146595.db2.gz	FAOWIUIGPLPYKM-UHFFFAOYSA-N	0	0	163.151	0.663	10	30		ACEERN
NC#Cc1ccc(C(N)=O)cc1	39065488	169146644	/nfs/dbraw/zinc/14/66/44/169146644.db2.gz	MRUHXIVTOIEDIT-UHFFFAOYSA-N	0	0	160.176	0.053	10	30		ACEERN
NC(=O)C(O)=CC(=O)c1ccccc1	105417949	169147022	/nfs/dbraw/zinc/14/70/22/169147022.db2.gz	FLNFQIISFDOWTE-RMKNXTFCSA-N	0	0	191.186	0.797	10	30		ACEERN
NC(=O)CCCCS	5828620	169147424	/nfs/dbraw/zinc/14/74/24/169147424.db2.gz	DWYNTRJQDLLICF-UHFFFAOYSA-N	0	0	133.216	0.572	10	30		ACEERN
NC(=O)C1CCC(S)CC1	39065405	169148299	/nfs/dbraw/zinc/14/82/99/169148299.db2.gz	JQPHZTRKYRESHS-UHFFFAOYSA-N	0	0	159.254	0.960	10	30		ACEERN
NC(=O)CNCC#Cc1ccccc1	51814078	169151759	/nfs/dbraw/zinc/15/17/59/169151759.db2.gz	OKBMWQVDLFXMBA-UHFFFAOYSA-N	0	0	188.230	0.113	10	30		ACEERN
NC(=O)COc1ccc(/C=N/O)cc1	5750218	169153966	/nfs/dbraw/zinc/15/39/66/169153966.db2.gz	OCSCKHIJSTUWGF-VZUCSPMQSA-N	0	0	194.190	0.359	10	30		ACEERN
NC(=O)N1CCCCC/C1=N\O	4693406	169155977	/nfs/dbraw/zinc/15/59/77/169155977.db2.gz	MGDSLIGJHUEEAD-RMKNXTFCSA-N	0	0	171.200	0.729	10	30		ACEERN
NC(=O)N=C1SCCS1	5191093	169156318	/nfs/dbraw/zinc/15/63/18/169156318.db2.gz	FJVAYZAZXKJIOJ-UHFFFAOYSA-N	0	0	162.239	0.901	10	30		ACEERN
NC(=O)N1CC[C@H](S)C1	39064543	169156525	/nfs/dbraw/zinc/15/65/25/169156525.db2.gz	LOHFTLLGWCUFDL-BYPYZUCNSA-N	0	0	146.215	0.069	10	30		ACEERN
NC(=O)N=CN1CCCC1	255971617	169156643	/nfs/dbraw/zinc/15/66/43/169156643.db2.gz	FINNDAVBRDUHKF-UHFFFAOYSA-N	0	0	141.174	0.189	10	30		ACEERN
NC(=O)Nc1ccccc1C#CCO	37471203	169158961	/nfs/dbraw/zinc/15/89/61/169158961.db2.gz	RKHQWFHJZHPXIW-UHFFFAOYSA-N	0	0	190.202	0.521	10	30		ACEERN
NC(=O)Nc1cccc(/C(N)=N\O)c1	40374626	169159319	/nfs/dbraw/zinc/15/93/19/169159319.db2.gz	VHQGTPHWAOHNKK-UHFFFAOYSA-N	0	0	194.194	0.272	10	30		ACEERN
NC(=O)Nc1ccc(C#CCO)cc1	37471207	169159883	/nfs/dbraw/zinc/15/98/83/169159883.db2.gz	AXFGEJVQQODSPM-UHFFFAOYSA-N	0	0	190.202	0.521	10	30		ACEERN
NC(=O)Nc1cccc(C#CCO)c1	37471211	169159895	/nfs/dbraw/zinc/15/98/95/169159895.db2.gz	KDTOQDFXGSKVIN-UHFFFAOYSA-N	0	0	190.202	0.521	10	30		ACEERN
NC(=O)Nc1ccccc1/C(N)=N\O	40374553	169160007	/nfs/dbraw/zinc/16/00/07/169160007.db2.gz	WMTSKPYWSQIGNT-UHFFFAOYSA-N	0	0	194.194	0.272	10	30		ACEERN
NC(=O)OCCS	34336275	169160159	/nfs/dbraw/zinc/16/01/59/169160159.db2.gz	DESOKPVCITVVDS-UHFFFAOYSA-N	0	0	121.161	0.012	10	30		ACEERN
NC(=O)[C@@H]1C=CC(=O)CC1	39063721	169160959	/nfs/dbraw/zinc/16/09/59/169160959.db2.gz	OSJCHMXOXDSZRV-RXMQYKEDSA-N	0	0	139.154	0.007	10	30		ACEERN
NC(=O)[C@@H]1CC[C@H](S)C1	39064467	169161113	/nfs/dbraw/zinc/16/11/13/169161113.db2.gz	FTIBJSUCUSZUQU-UHNVWZDZSA-N	0	0	145.227	0.570	10	30		ACEERN
NC(=O)[C@@]1(c2ccccc2)CO1	38760055	169162192	/nfs/dbraw/zinc/16/21/92/169162192.db2.gz	IDYVJALWLWIABQ-VIFPVBQESA-N	0	0	163.176	0.397	10	30		ACEERN
NC(=O)[C@@]12CCCC[C@@H]1O2	104635171	169162237	/nfs/dbraw/zinc/16/22/37/169162237.db2.gz	DKMZORPVKNLSJM-CAHLUQPWSA-N	0	0	141.170	0.183	10	30		ACEERN
NC(=O)[C@H]1C=CC(=O)CC1	39063719	169163244	/nfs/dbraw/zinc/16/32/44/169163244.db2.gz	OSJCHMXOXDSZRV-YFKPBYRVSA-N	0	0	139.154	0.007	10	30		ACEERN
NC(=O)c1c(F)cccc1OCC=O	50161648	169163380	/nfs/dbraw/zinc/16/33/80/169163380.db2.gz	WHGCRJYUFDZIIC-UHFFFAOYSA-N	0	0	197.165	0.502	10	30		ACEERN
NC(=O)[C@]1(c2ccccc2)CO1	223574749	169163666	/nfs/dbraw/zinc/16/36/66/169163666.db2.gz	IDYVJALWLWIABQ-SECBINFHSA-N	0	0	163.176	0.397	10	30		ACEERN
NC(=O)[C@]12CCCC[C@H]1O2	104635168	169163871	/nfs/dbraw/zinc/16/38/71/169163871.db2.gz	DKMZORPVKNLSJM-VDTYLAMSSA-N	0	0	141.170	0.183	10	30		ACEERN
NC(=O)c1cc(C#CCO)ccc1F	37473196	169164341	/nfs/dbraw/zinc/16/43/41/169164341.db2.gz	JBBWYSGFJGTDDG-UHFFFAOYSA-N	0	0	193.177	0.268	10	30		ACEERN
NC(=O)c1ccc2c(c1)C=CC2=O	13807935	169165158	/nfs/dbraw/zinc/16/51/58/169165158.db2.gz	NYLQNKGRUHGHSL-UHFFFAOYSA-N	0	0	173.171	0.995	10	30		ACEERN
NC(=S)NN=Cc1ccsc1	252448698	169166229	/nfs/dbraw/zinc/16/62/29/169166229.db2.gz	ZSSANNLIWCSLCB-UHFFFAOYSA-N	0	0	185.277	0.915	10	30		ACEERN
NC(=S)NN=C1CC[N@@H+]2CCC[C@H]12	252888873	169166630	/nfs/dbraw/zinc/16/66/30/169166630.db2.gz	BRZBUMUCZBPCAW-SSDOTTSWSA-N	0	0	198.295	0.044	10	30		ACEERN
NC(=S)N/N=C\c1ccsc1	33364701	169166744	/nfs/dbraw/zinc/16/67/44/169166744.db2.gz	ZSSANNLIWCSLCB-BAQGIRSFSA-N	0	0	185.277	0.915	10	30		ACEERN
NC(=S)NN=Cc1ccoc1	252664865	169166881	/nfs/dbraw/zinc/16/68/81/169166881.db2.gz	RTJXLNJDADTMRV-UHFFFAOYSA-N	0	0	169.209	0.447	10	30		ACEERN
NC(=S)NN=Cc1cncs1	252892568	169166890	/nfs/dbraw/zinc/16/68/90/169166890.db2.gz	NWFZWVAOTNISIR-UHFFFAOYSA-N	0	0	186.265	0.310	10	30		ACEERN
NC(=S)NN=C1CC[N@@H+]2CCC[C@@H]12	252888874	169166908	/nfs/dbraw/zinc/16/69/08/169166908.db2.gz	BRZBUMUCZBPCAW-ZETCQYMHSA-N	0	0	198.295	0.044	10	30		ACEERN
[NH3+]CCCC[C@@H](S)C(=O)[O-]	28763344	169181847	/nfs/dbraw/zinc/18/18/47/169181847.db2.gz	JNQDJHCXDRGZJD-RXMQYKEDSA-N	0	0	163.242	0.498	10	30	in-vitro	ACEERN
[NH3+]CCCC[C@H](S)C(=O)[O-]	28763346	169182619	/nfs/dbraw/zinc/18/26/19/169182619.db2.gz	JNQDJHCXDRGZJD-YFKPBYRVSA-N	0	0	163.242	0.498	10	30	in-vitro	ACEERN
[NH3+]CCC[C@H](CS)C(=O)[O-]	28864621	169184909	/nfs/dbraw/zinc/18/49/09/169184909.db2.gz	IKYCTNVIQZAWIB-RXMQYKEDSA-N	0	0	163.242	0.356	10	30	in-vivo	ACEERN
[NH3+]CCC[C@@H](CS)C(=O)[O-]	28864619	169185118	/nfs/dbraw/zinc/18/51/18/169185118.db2.gz	IKYCTNVIQZAWIB-YFKPBYRVSA-N	0	0	163.242	0.356	10	30	in-vivo	ACEERN
[NH3+]CCc1csc(C#CC(=O)[O-])n1	83342498	169198587	/nfs/dbraw/zinc/19/85/87/169198587.db2.gz	LALYXRPXTAXCEW-UHFFFAOYSA-N	0	0	196.231	0.080	10	30		ACEERN
N#CC[C@@H](O)[C@@H]1CS1	5157247	169100309	/nfs/dbraw/zinc/10/03/09/169100309.db2.gz	YHHMEZJFUCZIOV-UHNVWZDZSA-N	0	0	129.184	0.376	10	30		ACEERN
[NH3+]Cc1csc(C#CC(=O)[O-])n1	83340683	169228419	/nfs/dbraw/zinc/22/84/19/169228419.db2.gz	UGHHCTOYHBXOLJ-UHFFFAOYSA-N	0	0	182.204	0.038	10	30		ACEERN
N=NC(N)Nc1ccc(Cl)cc1	6092627	169232344	/nfs/dbraw/zinc/23/23/44/169232344.db2.gz	WTJWZXGKHWCIGG-UHFFFAOYSA-N	0	0	184.630	0.750	10	30		ACEERN
NCc1nnc(CCS)o1	83339702	169233076	/nfs/dbraw/zinc/23/30/76/169233076.db2.gz	FZRAMNNOKRMRQC-UHFFFAOYSA-N	0	0	159.214	0.001	10	30		ACEERN
N=NC(N)Nc1cccc(Cl)c1	6092352	169233104	/nfs/dbraw/zinc/23/31/04/169233104.db2.gz	ZKRSYFNCRKUFET-UHFFFAOYSA-N	0	0	184.630	0.750	10	30		ACEERN
N=NC(N)Nc1ccc(F)cc1	6092628	169233115	/nfs/dbraw/zinc/23/31/15/169233115.db2.gz	XMNAHPBYJFGDAC-UHFFFAOYSA-N	0	0	168.175	0.235	10	30		ACEERN
N=NC(N)Nc1ccccc1Cl	6095136	169233138	/nfs/dbraw/zinc/23/31/38/169233138.db2.gz	GBUBSZUBRPPOGD-UHFFFAOYSA-N	0	0	184.630	0.750	10	30		ACEERN
NN=C1CCCc2nonc21	242437507	169233569	/nfs/dbraw/zinc/23/35/69/169233569.db2.gz	CDXKNGZCYQAXOI-UHFFFAOYSA-N	0	0	152.157	0.069	10	30		ACEERN
NOCC#Cc1ccccc1	34427344	169239511	/nfs/dbraw/zinc/23/95/11/169239511.db2.gz	ZHFXDAQXMNYCTI-UHFFFAOYSA-N	0	0	147.177	0.928	10	30		ACEERN
NOCC#Cc1cccs1	39090966	169239530	/nfs/dbraw/zinc/23/95/30/169239530.db2.gz	OSRARGWFNNDRIT-UHFFFAOYSA-N	0	0	153.206	0.990	10	30		ACEERN
NOC(=O)c1ccccc1N	36404106	169239587	/nfs/dbraw/zinc/23/95/87/169239587.db2.gz	ZOCOFPHXCWCZQJ-UHFFFAOYSA-N	0	0	152.153	0.299	10	30		ACEERN
NOCC#Cc1cccnc1	39049628	169239691	/nfs/dbraw/zinc/23/96/91/169239691.db2.gz	LUSJUOFMRRKCPR-UHFFFAOYSA-N	0	0	148.165	0.323	10	30		ACEERN
NOCC#Cc1ccccn1	66309125	169239760	/nfs/dbraw/zinc/23/97/60/169239760.db2.gz	MIQBKOBBDZMHFE-UHFFFAOYSA-N	0	0	148.165	0.323	10	30		ACEERN
NOCC#Cc1ccsc1	39090995	169239936	/nfs/dbraw/zinc/23/99/36/169239936.db2.gz	AEJZVKGNVHWUSG-UHFFFAOYSA-N	0	0	153.206	0.990	10	30		ACEERN
NS(=O)(=O)c1ccc(CC=O)cc1	20446175	169240495	/nfs/dbraw/zinc/24/04/95/169240495.db2.gz	YFSXFGGLYNTHAV-UHFFFAOYSA-N	0	0	199.231	0.075	10	30		ACEERN
[NH3+][C@@H](C(=O)[O-])C1(S)CCC1	39058211	169241734	/nfs/dbraw/zinc/24/17/34/169241734.db2.gz	HTTDGGJUGDWIPV-BYPYZUCNSA-N	0	0	161.226	0.251	10	30		ACEERN
[NH3+][C@@H](C(=O)[O-])C1(S)CCCC1	28527487	169241742	/nfs/dbraw/zinc/24/17/42/169241742.db2.gz	KAXJPSGVJZVTJK-YFKPBYRVSA-N	0	0	175.253	0.641	10	30		ACEERN
NC(=C(O)c1ccccc1)[N+](=O)[O-]	113233907	169242755	/nfs/dbraw/zinc/24/27/55/169242755.db2.gz	ZFOFCSUJANQIFC-MRVPVSSYSA-N	0	0	180.163	0.431	10	30		ACEERN
N[C@@H](C=O)c1ccccc1	80588655	169243751	/nfs/dbraw/zinc/24/37/51/169243751.db2.gz	PCRFFXYXNNSCDH-QMMMGPOBSA-N	0	0	135.166	0.885	10	30		ACEERN
[NH3+][C@@H](CC#Cc1ccccc1)C(=O)[O-]	51814516	169243764	/nfs/dbraw/zinc/24/37/64/169243764.db2.gz	GEUPDAYPUQNECH-JTQLQIEISA-N	0	0	189.214	0.840	10	30		ACEERN
[NH3+][C@@H](CCCCC=O)C(=O)[O-]	13513257	169244646	/nfs/dbraw/zinc/24/46/46/169244646.db2.gz	GSDLHWPNIOWYHJ-LURJTMIESA-N	0	0	159.185	0.158	10	30		ACEERN
N[C@@H](CCS)C(=O)OC1CCC1	50929330	169244845	/nfs/dbraw/zinc/24/48/45/169244845.db2.gz	SLARTFIOBYIESP-ZETCQYMHSA-N	0	0	189.280	0.729	10	30		ACEERN
[NH3+][C@@H](CS)CCCCC(=O)[O-]	26746484	169245350	/nfs/dbraw/zinc/24/53/50/169245350.db2.gz	BNHMPHAWYKRSIF-ZCFIWIBFSA-N	0	0	177.269	0.889	10	30		ACEERN
[NH3+][C@@H](CS)CCC[P@@](=O)([O-])O	13738484	169245503	/nfs/dbraw/zinc/24/55/03/169245503.db2.gz	JSOSSSCHBZSRLM-RXMQYKEDSA-N	0	0	199.212	0.201	10	30		ACEERN
[NH3+][C@@H](CS)CCC(=O)[O-]	5112947	169246028	/nfs/dbraw/zinc/24/60/28/169246028.db2.gz	AOIHJKREJFPKDL-SCSAIBSYSA-N	0	0	149.215	0.108	10	30		ACEERN
N[C@@H](CS)c1nnc(C2CC2)o1	83341059	169246283	/nfs/dbraw/zinc/24/62/83/169246283.db2.gz	OWGNBQYSYBKYCW-YFKPBYRVSA-N	0	0	185.252	0.877	10	30		ACEERN
[NH3+][C@@H](CS)CCCC(=O)[O-]	13738459	169246296	/nfs/dbraw/zinc/24/62/96/169246296.db2.gz	ZIPKWPPCKXBHEO-RXMQYKEDSA-N	0	0	163.242	0.498	10	30		ACEERN
N[C@@H](CS)C(=O)OC1CCCC1	48632266	169246490	/nfs/dbraw/zinc/24/64/90/169246490.db2.gz	GFJRJKPBRZZCCQ-ZETCQYMHSA-N	0	0	189.280	0.729	10	30		ACEERN
N[C@@H]1C(=O)N(O)c2ccccc21	139086050	169250067	/nfs/dbraw/zinc/25/00/67/169250067.db2.gz	NRVVBRBSWPDUSP-ZETCQYMHSA-N	0	0	164.164	0.422	10	30		ACEERN
N[C@@H]1N=CC(OC2CC2)=C[C@@H]1C=O	95738267	169259197	/nfs/dbraw/zinc/25/91/97/169259197.db2.gz	ARKGZIXUJUNORX-HZGVNTEJSA-N	0	0	180.207	0.234	10	30		ACEERN
N[C@@H]1N=CC(OC2CC2)=C[C@H]1C=O	95738268	169259527	/nfs/dbraw/zinc/25/95/27/169259527.db2.gz	ARKGZIXUJUNORX-IMTBSYHQSA-N	0	0	180.207	0.234	10	30		ACEERN
[NH3+][C@H](C(=O)[O-])C1(S)CCC1	39058210	169262439	/nfs/dbraw/zinc/26/24/39/169262439.db2.gz	HTTDGGJUGDWIPV-SCSAIBSYSA-N	0	0	161.226	0.251	10	30		ACEERN
[NH3+][C@H](C(=O)[O-])C1(S)CCCC1	28527489	169262773	/nfs/dbraw/zinc/26/27/73/169262773.db2.gz	KAXJPSGVJZVTJK-RXMQYKEDSA-N	0	0	175.253	0.641	10	30		ACEERN
NC(=C(O)c1ccccc1)[N+](=O)[O-]	113233909	169263506	/nfs/dbraw/zinc/26/35/06/169263506.db2.gz	ZFOFCSUJANQIFC-QMMMGPOBSA-N	0	0	180.163	0.431	10	30		ACEERN
[NH3+][C@H](CC#Cc1ccccc1)C(=O)[O-]	51814517	169263630	/nfs/dbraw/zinc/26/36/30/169263630.db2.gz	GEUPDAYPUQNECH-SNVBAGLBSA-N	0	0	189.214	0.840	10	30		ACEERN
N[C@H](C=O)c1ccccc1	59902454	169264189	/nfs/dbraw/zinc/26/41/89/169264189.db2.gz	PCRFFXYXNNSCDH-MRVPVSSYSA-N	0	0	135.166	0.885	10	30		ACEERN
N[C@H](CCS)C(=O)OC1CCC1	50929328	169265421	/nfs/dbraw/zinc/26/54/21/169265421.db2.gz	SLARTFIOBYIESP-SSDOTTSWSA-N	0	0	189.280	0.729	10	30		ACEERN
[NH3+][C@H](CCS)CCC(=O)[O-]	28764119	169265464	/nfs/dbraw/zinc/26/54/64/169265464.db2.gz	DFPUJJXWKDCNBL-YFKPBYRVSA-N	0	0	163.242	0.498	10	30		ACEERN
[NH3+][C@H](CS)CCCC(=O)[O-]	13738458	169267830	/nfs/dbraw/zinc/26/78/30/169267830.db2.gz	ZIPKWPPCKXBHEO-YFKPBYRVSA-N	0	0	163.242	0.498	10	30		ACEERN
N[C@H](CS)C(=O)OC1CCCC1	48632265	169268503	/nfs/dbraw/zinc/26/85/03/169268503.db2.gz	GFJRJKPBRZZCCQ-SSDOTTSWSA-N	0	0	189.280	0.729	10	30		ACEERN
[NH3+][C@H](CS)CCC(=O)[O-]	13528267	169268815	/nfs/dbraw/zinc/26/88/15/169268815.db2.gz	AOIHJKREJFPKDL-BYPYZUCNSA-N	0	0	149.215	0.108	10	30		ACEERN
[NH3+][C@H](CS)CCCCC(=O)[O-]	26746489	169268823	/nfs/dbraw/zinc/26/88/23/169268823.db2.gz	BNHMPHAWYKRSIF-LURJTMIESA-N	0	0	177.269	0.889	10	30		ACEERN
[NH3+][C@H](CS)CCC[P@@](=O)([O-])O	13738485	169268900	/nfs/dbraw/zinc/26/89/00/169268900.db2.gz	JSOSSSCHBZSRLM-YFKPBYRVSA-N	0	0	199.212	0.201	10	30		ACEERN
N[C@H]1C(=O)N(O)c2ccccc21	59712731	169269853	/nfs/dbraw/zinc/26/98/53/169269853.db2.gz	NRVVBRBSWPDUSP-SSDOTTSWSA-N	0	0	164.164	0.422	10	30		ACEERN
N[C@H]1N=CC(OC2CC2)=C[C@H]1C=O	95738270	169279290	/nfs/dbraw/zinc/27/92/90/169279290.db2.gz	ARKGZIXUJUNORX-RCOVLWMOSA-N	0	0	180.207	0.234	10	30		ACEERN
N[C@H]1N=CC(OC2CC2)=C[C@@H]1C=O	95738269	169280043	/nfs/dbraw/zinc/28/00/43/169280043.db2.gz	ARKGZIXUJUNORX-MUWHJKNJSA-N	0	0	180.207	0.234	10	30		ACEERN
Nc1cc(F)cc2c1CCN[C@@H]2C=O	75743843	169286227	/nfs/dbraw/zinc/28/62/27/169286227.db2.gz	IMVQBBTZIPNOSH-SNVBAGLBSA-N	0	0	194.209	0.794	10	30		ACEERN
Nc1cc(F)cc2c1CCN[C@H]2C=O	75743841	169286668	/nfs/dbraw/zinc/28/66/68/169286668.db2.gz	IMVQBBTZIPNOSH-JTQLQIEISA-N	0	0	194.209	0.794	10	30		ACEERN
Nc1cc([N+](=O)[O-])ccc1C(=O)NO	35784509	169288654	/nfs/dbraw/zinc/28/86/54/169288654.db2.gz	VEBLBZHOAUYKAI-UHFFFAOYSA-N	0	0	197.150	0.296	10	30		ACEERN
Nc1ccc(C#CCO)cc1F	238577558	169290450	/nfs/dbraw/zinc/29/04/50/169290450.db2.gz	PKEHTJHZJGUAEJ-UHFFFAOYSA-N	0	0	165.167	0.752	10	30		ACEERN
Nc1ccc(C(=O)NO)cc1	4706543	169291129	/nfs/dbraw/zinc/29/11/29/169291129.db2.gz	DKGYBSPSUUVQRL-UHFFFAOYSA-N	0	0	152.153	0.388	10	30		ACEERN
Nc1ccc(C(=O)OC[C@H]2CO2)cc1	39083869	169291691	/nfs/dbraw/zinc/29/16/91/169291691.db2.gz	KTKPRLHGZDJDKV-SECBINFHSA-N	0	0	193.202	0.824	10	30		ACEERN
Nc1ccc(C(=O)OC[C@@H]2CO2)cc1	39083867	169291837	/nfs/dbraw/zinc/29/18/37/169291837.db2.gz	KTKPRLHGZDJDKV-VIFPVBQESA-N	0	0	193.202	0.824	10	30		ACEERN
Nc1ccc(O)c2c1C(=O)C=CC2=O	75578953	169293291	/nfs/dbraw/zinc/29/32/91/169293291.db2.gz	NYBFRAPVTXNYGC-UHFFFAOYSA-N	0	0	189.170	0.910	10	30		ACEERN
Nc1ccc([N+](=O)[O-])cc1C(=O)NO	136875211	169294072	/nfs/dbraw/zinc/29/40/72/169294072.db2.gz	OAZRBNMPZDSLHB-UHFFFAOYSA-N	0	0	197.150	0.296	10	30		ACEERN
Nc1ccc2c(c1)[C@@H](C=O)NCC2	75750810	169294474	/nfs/dbraw/zinc/29/44/74/169294474.db2.gz	FNSYEPCAODFEJI-SNVBAGLBSA-N	0	0	176.219	0.655	10	30		ACEERN
Nc1ccc2c(c1)C(=O)N(O)C2=O	1620892	169295097	/nfs/dbraw/zinc/29/50/97/169295097.db2.gz	UYEPIVQISLENOL-UHFFFAOYSA-N	0	0	178.147	0.254	10	30		ACEERN
Nc1ccc2c(c1)[C@H](C=O)NCC2	75750808	169295123	/nfs/dbraw/zinc/29/51/23/169295123.db2.gz	FNSYEPCAODFEJI-JTQLQIEISA-N	0	0	176.219	0.655	10	30		ACEERN
Nc1ccn(CCCS)c(=O)n1	145927931	169300017	/nfs/dbraw/zinc/30/00/17/169300017.db2.gz	GQNZGQNSQMNDRX-UHFFFAOYSA-N	0	0	185.252	0.145	10	30		ACEERN
Nc1n[nH]c2cc(/C=N/O)ccc12	242649263	169303604	/nfs/dbraw/zinc/30/36/04/169303604.db2.gz	RYRWBHPKEJATDA-UHFFFAOYSA-N	0	0	176.179	0.953	10	30		ACEERN
Nc1ncc2c(n1)CCC/C2=N/O	100426006	169308451	/nfs/dbraw/zinc/30/84/51/169308451.db2.gz	JUNJPHQJUHIBMI-GHXNOFRVSA-N	0	0	178.195	0.573	10	30		ACEERN
Nc1nnc(CS)s1	6854863	169310995	/nfs/dbraw/zinc/31/09/95/169310995.db2.gz	BEBYLJCNOORVRO-UHFFFAOYSA-N	0	0	147.228	0.550	10	30		ACEERN
O=C(CN1CCCC1)Nc1nc[nH]n1	39894834	169313039	/nfs/dbraw/zinc/31/30/39/169313039.db2.gz	MCEFCZTVIGIQPP-UHFFFAOYSA-N	0	0	195.226	0.489	10	30		ACEERN
O/N=C/c1ccc(/C=N/O)[nH]1	103198026	169313863	/nfs/dbraw/zinc/31/38/63/169313863.db2.gz	CYTKVUMLJBGPBW-FCXRPNKRSA-N	0	0	153.141	0.631	10	30		ACEERN
O/N=C1/CCCC[C@H]1NO	100259160	169313945	/nfs/dbraw/zinc/31/39/45/169313945.db2.gz	CQKSYWLHHUXDGY-JVMJCINISA-N	0	0	144.174	0.738	10	30		ACEERN
O/N=C1/CCSC1	15022738	169314118	/nfs/dbraw/zinc/31/41/18/169314118.db2.gz	DWWREQRWOXEVGY-PLNGDYQASA-N	0	0	117.173	0.954	10	30		ACEERN
O/N=C/c1ccnc(/C=N/O)c1	91363880	169314138	/nfs/dbraw/zinc/31/41/38/169314138.db2.gz	QEBAKUDDWKSFCV-LUZURFALSA-N	0	0	165.152	0.698	10	30		ACEERN
O/N=C1/CO[C@@H]2C[C@@H](O)CC[C@@H]12	222404714	169314306	/nfs/dbraw/zinc/31/43/06/169314306.db2.gz	FYGKUSWMKUVGGH-LZUCZQHESA-N	0	0	171.196	0.376	10	30		ACEERN
O/N=C/C1=CCCOC1	28247726	169314337	/nfs/dbraw/zinc/31/43/37/169314337.db2.gz	DSQLDURTQNEHJO-QPJJXVBHSA-N	0	0	127.143	0.793	10	30	in-vitro	ACEERN
O/N=C/C1=C[NH2+]C=CC1	100104283	169314340	/nfs/dbraw/zinc/31/43/40/169314340.db2.gz	CGARFDOYOBKDEQ-VMPITWQZSA-N	0	0	124.143	0.837	10	30		ACEERN
O/N=C1\CCCC[C@H]1NO	15020181	169314383	/nfs/dbraw/zinc/31/43/83/169314383.db2.gz	CQKSYWLHHUXDGY-KITRQZPWSA-N	0	0	144.174	0.738	10	30		ACEERN
O/N=C1/CCn2cncc21	100229024	169314417	/nfs/dbraw/zinc/31/44/17/169314417.db2.gz	LNIWJFRBBAAOBE-YVMONPNESA-N	0	0	137.142	0.465	10	30		ACEERN
O/N=C1\CCCC[C@@H]1NO	15020183	169314430	/nfs/dbraw/zinc/31/44/30/169314430.db2.gz	CQKSYWLHHUXDGY-GZNKVARCSA-N	0	0	144.174	0.738	10	30		ACEERN
O/N=C1/COc2cc(O)ccc21	105088132	169314433	/nfs/dbraw/zinc/31/44/33/169314433.db2.gz	JGOUKTGKWKSJSE-CLFYSBASSA-N	0	0	165.148	0.963	10	30		ACEERN
O/N=C/C=C/c1ccncn1	100191257	169314479	/nfs/dbraw/zinc/31/44/79/169314479.db2.gz	VIIWPENAXWINRZ-LHXYKGTRSA-N	0	0	149.153	0.950	10	30		ACEERN
O/N=C1/CCCC[C@@H]1NO	100259163	169314488	/nfs/dbraw/zinc/31/44/88/169314488.db2.gz	CQKSYWLHHUXDGY-JCVXODEMSA-N	0	0	144.174	0.738	10	30		ACEERN
O/N=C\c1cncnc1	39053247	169314809	/nfs/dbraw/zinc/31/48/09/169314809.db2.gz	JIHALWYYWJPEIV-BAQGIRSFSA-N	0	0	123.115	0.285	10	30		ACEERN
ON=C1CCCc2n[nH]cc21	100467769	169315278	/nfs/dbraw/zinc/31/52/78/169315278.db2.gz	DKJCYDCGHWJARD-JXMROGBWSA-N	0	0	151.169	0.924	10	30		ACEERN
O/N=C1\NCc2ccccc21	24325574	169315287	/nfs/dbraw/zinc/31/52/87/169315287.db2.gz	OMXJFCXFRIUKNO-UHFFFAOYSA-N	0	0	148.165	0.926	10	30		ACEERN
O/N=C\c1ccnnc1	332246	169315413	/nfs/dbraw/zinc/31/54/13/169315413.db2.gz	BVWFRNXTCZGTLJ-YWEYNIOJSA-N	0	0	123.115	0.285	10	30		ACEERN
O/N=C1\COc2cc(O)ccc21	18031873	169315540	/nfs/dbraw/zinc/31/55/40/169315540.db2.gz	JGOUKTGKWKSJSE-VQHVLOKHSA-N	0	0	165.148	0.963	10	30		ACEERN
O/N=C\C=C\c1ccncn1	39052264	169315552	/nfs/dbraw/zinc/31/55/52/169315552.db2.gz	VIIWPENAXWINRZ-GMWHXJMTSA-N	0	0	149.153	0.950	10	30		ACEERN
O=C(C#Cc1ccccc1)NO	27654914	169316372	/nfs/dbraw/zinc/31/63/72/169316372.db2.gz	AWFPOGFCGFJTMJ-UHFFFAOYSA-N	0	0	161.160	0.544	10	30		ACEERN
O=C(CC(F)(F)F)NO	19440301	169317035	/nfs/dbraw/zinc/31/70/35/169317035.db2.gz	DYJMFJHBHRYUBU-UHFFFAOYSA-N	0	0	143.064	0.444	10	30		ACEERN
O=C(C=C1NCCN1)c1ccco1	39133295	169317306	/nfs/dbraw/zinc/31/73/06/169317306.db2.gz	AIHUXCYYZPNKQJ-UHFFFAOYSA-N	0	0	178.191	0.497	10	30		ACEERN
O=C(C=C1NCCN1)c1cccs1	142379282	169317393	/nfs/dbraw/zinc/31/73/93/169317393.db2.gz	OLEHHXQABMWCGI-UHFFFAOYSA-N	0	0	194.259	0.965	10	30		ACEERN
O=C(CC1CC1)NO	47846303	169317499	/nfs/dbraw/zinc/31/74/99/169317499.db2.gz	SSTIBZZLGJIPIY-UHFFFAOYSA-N	0	0	115.132	0.292	10	30		ACEERN
O=C(CCc1ccc(O)cc1)NO	40575621	169317846	/nfs/dbraw/zinc/31/78/46/169317846.db2.gz	VLCFOSLTBCJPAO-UHFFFAOYSA-N	0	0	181.191	0.830	10	30		ACEERN
O=C(CCS)O[C@@H]1CCOC1=O	39090381	169317922	/nfs/dbraw/zinc/31/79/22/169317922.db2.gz	GJUBFJCZMFTICE-RXMQYKEDSA-N	0	0	190.220	0.165	10	30		ACEERN
O=C(CCS)O[C@H]1CCOC1=O	39090382	169318235	/nfs/dbraw/zinc/31/82/35/169318235.db2.gz	GJUBFJCZMFTICE-YFKPBYRVSA-N	0	0	190.220	0.165	10	30		ACEERN
O=C(CCS)NCCS	34247808	169318495	/nfs/dbraw/zinc/31/84/95/169318495.db2.gz	YGFYQCWXNUBMGL-UHFFFAOYSA-N	0	0	165.283	0.352	10	30		ACEERN
O=C(C[C@@H](O)c1cccc(O)c1)NO	96931602	169321254	/nfs/dbraw/zinc/32/12/54/169321254.db2.gz	YHZVXWISURHQRS-MRVPVSSYSA-N	0	0	197.190	0.321	10	30		ACEERN
O=C(CS)N1CCCCC1	84003360	169321261	/nfs/dbraw/zinc/32/12/61/169321261.db2.gz	GVEPWYLNBKUPDJ-UHFFFAOYSA-N	0	0	159.254	0.929	10	30		ACEERN
O=C(C[C@@H](O)c1cccc(F)c1)NO	96931613	169321268	/nfs/dbraw/zinc/32/12/68/169321268.db2.gz	QHRFRWZEQGWNSO-MRVPVSSYSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(C[C@H](O)c1ccccc1F)NO	96931600	169321297	/nfs/dbraw/zinc/32/12/97/169321297.db2.gz	ADFZLHXYATZWSH-QMMMGPOBSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(C[C@@H](O)c1ccccc1F)NO	96931597	169321319	/nfs/dbraw/zinc/32/13/19/169321319.db2.gz	ADFZLHXYATZWSH-MRVPVSSYSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(C[C@H](O)c1ccccc1)NO	96931588	169321338	/nfs/dbraw/zinc/32/13/38/169321338.db2.gz	KMRDEISJTGZABX-QMMMGPOBSA-N	0	0	181.191	0.616	10	30		ACEERN
O=C(CS)NCc1ccco1	8701494	169321406	/nfs/dbraw/zinc/32/14/06/169321406.db2.gz	QRUMUYAYYWIJSJ-UHFFFAOYSA-N	0	0	171.221	0.826	10	30		ACEERN
O=C(C[C@@H](O)c1ccc(F)cc1)NO	96931631	169321758	/nfs/dbraw/zinc/32/17/58/169321758.db2.gz	FSKOQKSDUBTQCK-MRVPVSSYSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(C[C@H](O)c1cccc(O)c1)NO	96931603	169321986	/nfs/dbraw/zinc/32/19/86/169321986.db2.gz	YHZVXWISURHQRS-QMMMGPOBSA-N	0	0	197.190	0.321	10	30		ACEERN
O=C(C[C@@H](O)c1ccccc1)NO	96931586	169322095	/nfs/dbraw/zinc/32/20/95/169322095.db2.gz	KMRDEISJTGZABX-MRVPVSSYSA-N	0	0	181.191	0.616	10	30		ACEERN
O=C(CS)NCC(F)(F)F	88225575	169322123	/nfs/dbraw/zinc/32/21/23/169322123.db2.gz	JPBDCFUEDUOMOO-UHFFFAOYSA-N	0	0	173.159	0.595	10	30		ACEERN
O=C(C[C@H](O)c1ccc(F)cc1)NO	96931633	169322139	/nfs/dbraw/zinc/32/21/39/169322139.db2.gz	FSKOQKSDUBTQCK-QMMMGPOBSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(CS)N1CCCC1	39619603	169322144	/nfs/dbraw/zinc/32/21/44/169322144.db2.gz	PYBUVEZVTGJJIV-UHFFFAOYSA-N	0	0	145.227	0.539	10	30		ACEERN
O=C(C[C@H](O)c1cccc(F)c1)NO	96931614	169322276	/nfs/dbraw/zinc/32/22/76/169322276.db2.gz	QHRFRWZEQGWNSO-QMMMGPOBSA-N	0	0	199.181	0.755	10	30		ACEERN
O=C(Cc1ccncc1)NO	39317963	169322476	/nfs/dbraw/zinc/32/24/76/169322476.db2.gz	RINWLNQPRDPPJT-UHFFFAOYSA-N	0	0	152.153	0.130	10	30		ACEERN
O=C(Cc1cccs1)NO	19505469	169322711	/nfs/dbraw/zinc/32/27/11/169322711.db2.gz	DCHKVRKPHKPHLD-UHFFFAOYSA-N	0	0	157.194	0.796	10	30		ACEERN
O=C(C[N+](=O)[O-])OCC1CC1	100203467	169322854	/nfs/dbraw/zinc/32/28/54/169322854.db2.gz	YLEKTNYVLOYDNE-UHFFFAOYSA-N	0	0	159.141	0.216	10	30		ACEERN
O=C(Cc1ccccn1)NO	39317962	169323169	/nfs/dbraw/zinc/32/31/69/169323169.db2.gz	JVXKBGDLLACBGK-UHFFFAOYSA-N	0	0	152.153	0.130	10	30		ACEERN
O=C(Cc1cccc(O)c1)NO	42417832	169323172	/nfs/dbraw/zinc/32/31/72/169323172.db2.gz	IKRPNUJHBWKZQH-UHFFFAOYSA-N	0	0	167.164	0.440	10	30		ACEERN
O=C(Cc1noc2ccccc12)NO	19504619	169323371	/nfs/dbraw/zinc/32/33/71/169323371.db2.gz	XGCQIOZCTFISMT-UHFFFAOYSA-N	0	0	192.174	0.876	10	30		ACEERN
O=C(N=C1NCCN1)c1ccccc1	39248551	169325629	/nfs/dbraw/zinc/32/56/29/169325629.db2.gz	WBVBFLLFQCBDDY-UHFFFAOYSA-N	0	0	189.218	0.376	10	30		ACEERN
O=C(NCCS)c1cccnc1	57530692	169329433	/nfs/dbraw/zinc/32/94/33/169329433.db2.gz	FICULYUXNRVVDF-UHFFFAOYSA-N	0	0	182.248	0.741	10	30		ACEERN
O=C(NO)[C@@H]1Cc2ccccc2CN1	13472506	169329813	/nfs/dbraw/zinc/32/98/13/169329813.db2.gz	IAGAVMMBKLNEPN-VIFPVBQESA-N	0	0	192.218	0.206	10	30		ACEERN
O=C(NO)C(F)(F)F	13475427	169329885	/nfs/dbraw/zinc/32/98/85/169329885.db2.gz	XKWCLONNSFRCHM-UHFFFAOYSA-N	0	0	129.037	0.054	10	30		ACEERN
O=C(NO)C1(O)CCCCC1	39065424	169330016	/nfs/dbraw/zinc/33/00/16/169330016.db2.gz	PPAGYPAKTBAINP-UHFFFAOYSA-N	0	0	159.185	0.187	10	30		ACEERN
O=C(NO)[C@@H]1COC(C2CCCC2)=N1	215885905	169330138	/nfs/dbraw/zinc/33/01/38/169330138.db2.gz	YPZNHTUYEAGTIS-ZETCQYMHSA-N	0	0	198.222	0.479	10	30		ACEERN
O=C(NO)[C@H]1COC(C2CCCC2)=N1	39112678	169330346	/nfs/dbraw/zinc/33/03/46/169330346.db2.gz	YPZNHTUYEAGTIS-SSDOTTSWSA-N	0	0	198.222	0.479	10	30		ACEERN
O=C(NO)C(=O)Nc1ccccc1	4645031	169330350	/nfs/dbraw/zinc/33/03/50/169330350.db2.gz	RQBQUIBOICCAAM-UHFFFAOYSA-N	0	0	180.163	0.131	10	30		ACEERN
O=C(NO)c1c(O)cccc1O	13510013	169330814	/nfs/dbraw/zinc/33/08/14/169330814.db2.gz	VBPSEOFCRWRCKY-UHFFFAOYSA-N	0	0	169.136	0.217	10	30		ACEERN
O=C(NO)c1cc(O)ccc1O	13510002	169331070	/nfs/dbraw/zinc/33/10/70/169331070.db2.gz	WPYOWVSPPNVWCV-UHFFFAOYSA-N	0	0	169.136	0.217	10	30		ACEERN
O=C(NO)c1ccc([N+](=O)[O-])o1	19516089	169331111	/nfs/dbraw/zinc/33/11/11/169331111.db2.gz	JNBUEBBFTHWVQN-UHFFFAOYSA-N	0	0	172.096	0.307	10	30		ACEERN
O=C(NO)c1ccsc1	19511897	169331342	/nfs/dbraw/zinc/33/13/42/169331342.db2.gz	HOCHMEPKLDRHQP-UHFFFAOYSA-N	0	0	143.167	0.867	10	30		ACEERN
O=C(NO)[C@H]1C[C@H]2CC[C@@H]1C2	39064994	169331426	/nfs/dbraw/zinc/33/14/26/169331426.db2.gz	AVRONOYBTDLBBI-XVMARJQXSA-N	0	0	155.197	0.928	10	30		ACEERN
O=C(NO)[C@H]1Cc2ccccc2CN1	13472507	169331583	/nfs/dbraw/zinc/33/15/83/169331583.db2.gz	IAGAVMMBKLNEPN-SECBINFHSA-N	0	0	192.218	0.206	10	30		ACEERN
O=C(NO)c1ccoc1	19480280	169331588	/nfs/dbraw/zinc/33/15/88/169331588.db2.gz	ITNOPUDKEMICQG-UHFFFAOYSA-N	0	0	127.099	0.399	10	30		ACEERN
O=C(NO)c1cc(O)cc(O)c1	13510794	169331605	/nfs/dbraw/zinc/33/16/05/169331605.db2.gz	OHKFEVMKEGNRCR-UHFFFAOYSA-N	0	0	169.136	0.217	10	30		ACEERN
O=C(NO)c1cncc([N+](=O)[O-])c1	140927831	169331612	/nfs/dbraw/zinc/33/16/12/169331612.db2.gz	DCNDFORSLPZXAR-UHFFFAOYSA-N	0	0	183.123	0.109	10	30		ACEERN
O=C(NO)c1ccc(O)cc1O	13509980	169331749	/nfs/dbraw/zinc/33/17/49/169331749.db2.gz	WEBCJURKVWJQDV-UHFFFAOYSA-N	0	0	169.136	0.217	10	30		ACEERN
O=C(NO)c1nc2ccccc2[nH]1	45821044	169331762	/nfs/dbraw/zinc/33/17/62/169331762.db2.gz	DVYWFTGGRQIKJS-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
O=C([N-][C@H]1C[C@@H]2O[C@@H]2C1)C(F)(F)F	100042927	169332621	/nfs/dbraw/zinc/33/26/21/169332621.db2.gz	FDSUHRGTBJKKFW-ZGQXEFDQSA-N	0	0	195.140	0.595	10	30		ACEERN
O=C([O-])C[NH2+]CC#Cc1ccccc1	51814666	169341632	/nfs/dbraw/zinc/34/16/32/169341632.db2.gz	YHGQWYVMQHNLGG-UHFFFAOYSA-N	0	0	189.214	0.712	10	30		ACEERN
O=C([O-])[C@@H](CS)NC1=[NH+]CCC1	5249274	169344551	/nfs/dbraw/zinc/34/45/51/169344551.db2.gz	YXFIYUWSSPOXMN-RXMQYKEDSA-N	0	0	188.252	0.151	10	30		ACEERN
O=C([O-])[C@@H](CS)C1CC[NH2+]CC1	28897336	169345231	/nfs/dbraw/zinc/34/52/31/169345231.db2.gz	AYOUKDACKXEDFA-ZETCQYMHSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
O=C([O-])[C@@H](CS)[C@H]1CCC[NH2+]C1	28897467	169345669	/nfs/dbraw/zinc/34/56/69/169345669.db2.gz	ZEKJYPSRDZCIDP-BQBZGAKWSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
O=C([O-])[C@@H](CS)[C@@H]1CCC[NH2+]C1	28897459	169346172	/nfs/dbraw/zinc/34/61/72/169346172.db2.gz	ZEKJYPSRDZCIDP-RQJHMYQMSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
O=C([O-])[C@@H]1CCC[N@@H+]1CCCS	13599881	169346978	/nfs/dbraw/zinc/34/69/78/169346978.db2.gz	XQKGVZRVPCZRIC-ZETCQYMHSA-N	0	0	189.280	0.855	10	30		ACEERN
O=C([O-])[C@H](CS)[C@H]1CCC[NH2+]C1	28897472	169350840	/nfs/dbraw/zinc/35/08/40/169350840.db2.gz	ZEKJYPSRDZCIDP-NKWVEPMBSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
O=C([O-])[C@H](CS)NC1=[NH+]CCC1	5249272	169351191	/nfs/dbraw/zinc/35/11/91/169351191.db2.gz	YXFIYUWSSPOXMN-YFKPBYRVSA-N	0	0	188.252	0.151	10	30		ACEERN
O=C([O-])[C@H](CS)C1CC[NH2+]CC1	28897342	169351268	/nfs/dbraw/zinc/35/12/68/169351268.db2.gz	AYOUKDACKXEDFA-SSDOTTSWSA-N	0	0	189.280	0.617	10	30	in-vivo	ACEERN
O=C(OC[C@@H]1CO1)c1cccnc1	32501303	169361576	/nfs/dbraw/zinc/36/15/76/169361576.db2.gz	BMLZIKOSLPTCNX-QMMMGPOBSA-N	0	0	179.175	0.637	10	30		ACEERN
O=C(OC[C@@H]1CO1)c1ccncc1	32501301	169361749	/nfs/dbraw/zinc/36/17/49/169361749.db2.gz	NBZPYORTQCVMEL-QMMMGPOBSA-N	0	0	179.175	0.637	10	30		ACEERN
O=C(OC[C@H]1CO1)c1ccco1	32501300	169361855	/nfs/dbraw/zinc/36/18/55/169361855.db2.gz	OAXZCLZYSMJSSU-ZCFIWIBFSA-N	0	0	168.148	0.835	10	30		ACEERN
O=C(OC[C@H]1CO1)c1cccnc1	32501304	169361868	/nfs/dbraw/zinc/36/18/68/169361868.db2.gz	BMLZIKOSLPTCNX-MRVPVSSYSA-N	0	0	179.175	0.637	10	30		ACEERN
O=C([C@@H]1CO1)N1CCCC1	39063996	169362005	/nfs/dbraw/zinc/36/20/05/169362005.db2.gz	XLRWPTPCOIBNNX-LURJTMIESA-N	0	0	141.170	0.008	10	30		ACEERN
O=C(OC[C@H]1CO1)C1CC1	34385100	169362068	/nfs/dbraw/zinc/36/20/68/169362068.db2.gz	DEKMGXYMVCQWQD-ZCFIWIBFSA-N	0	0	142.154	0.338	10	30		ACEERN
O=C(OC[C@@H]1CO1)c1ccco1	32501299	169362142	/nfs/dbraw/zinc/36/21/42/169362142.db2.gz	OAXZCLZYSMJSSU-LURJTMIESA-N	0	0	168.148	0.835	10	30		ACEERN
O=C(OC[C@H]1CO1)c1ccncc1	32501302	169362229	/nfs/dbraw/zinc/36/22/29/169362229.db2.gz	NBZPYORTQCVMEL-MRVPVSSYSA-N	0	0	179.175	0.637	10	30		ACEERN
O=C([C@H]1CO1)N1CCCC1	39063998	169362542	/nfs/dbraw/zinc/36/25/42/169362542.db2.gz	XLRWPTPCOIBNNX-ZCFIWIBFSA-N	0	0	141.170	0.008	10	30		ACEERN
O=CC1=C(O)C2CCN1CC2	100210378	169364477	/nfs/dbraw/zinc/36/44/77/169364477.db2.gz	VPOOUAWELPQERU-FNORWQNLSA-N	0	0	153.181	0.681	10	30		ACEERN
O=CC1=C(O)C2CCN1CC2	101451743	169365493	/nfs/dbraw/zinc/36/54/93/169365493.db2.gz	VPOOUAWELPQERU-ALCCZGGFSA-N	0	0	153.181	0.681	10	30		ACEERN
O=C1C=C(Cl)C(=O)c2[nH]cnc21	26578547	169365789	/nfs/dbraw/zinc/36/57/89/169365789.db2.gz	DXKWFOMICOKLHC-UHFFFAOYSA-N	0	0	182.566	0.911	10	30		ACEERN
O=C1/C(=N/O)CCC/C1=N\O	17311329	169365849	/nfs/dbraw/zinc/36/58/49/169365849.db2.gz	MLAWCOBYMMKWMA-NSLJXJERSA-N	0	0	156.141	0.400	10	30		ACEERN
O=C1C(CO)=C[C@H]2CCC[C@H]12	39062286	169365874	/nfs/dbraw/zinc/36/58/74/169365874.db2.gz	MQWOBURQEYUGSM-SVRRBLITSA-N	0	0	152.193	0.904	10	30		ACEERN
O=C1/C(=N/O)CC/C1=N\O	38811420	169365904	/nfs/dbraw/zinc/36/59/04/169365904.db2.gz	HELXNKLADADCQF-XOKGJFMYSA-N	0	0	142.114	0.010	10	30		ACEERN
O=C1C(CO)=C[C@@H]2CCC[C@H]12	100210180	169365921	/nfs/dbraw/zinc/36/59/21/169365921.db2.gz	MQWOBURQEYUGSM-XPUUQOCRSA-N	0	0	152.193	0.904	10	30		ACEERN
O=C1/C(=N\O)CCC/C1=N\O	101199096	169365950	/nfs/dbraw/zinc/36/59/50/169365950.db2.gz	MLAWCOBYMMKWMA-DKBJKEKUSA-N	0	0	156.141	0.400	10	30		ACEERN
O=C1/C(=N\O)CCN1C1CCCC1	45929839	169365954	/nfs/dbraw/zinc/36/59/54/169365954.db2.gz	XOINPLVYEYXYHE-NTMALXAHSA-N	0	0	182.223	0.992	10	30		ACEERN
O=C1C(CO)=C[C@@H]2CCC[C@@H]12	39062284	169365958	/nfs/dbraw/zinc/36/59/58/169365958.db2.gz	MQWOBURQEYUGSM-POYBYMJQSA-N	0	0	152.193	0.904	10	30		ACEERN
O=C1/C(=N/O)CCc2nonc21	103601168	169365993	/nfs/dbraw/zinc/36/59/93/169365993.db2.gz	LYMYJDYQZAIXRM-QPJJXVBHSA-N	0	0	167.124	0.029	10	30		ACEERN
O=C1C(CO)=C[C@H]2CCC[C@@H]12	39062282	169366035	/nfs/dbraw/zinc/36/60/35/169366035.db2.gz	MQWOBURQEYUGSM-HTRCEHHLSA-N	0	0	152.193	0.904	10	30		ACEERN
O=C1/C(=N\O)[C@@H]2CC[C@H]1C2	17195338	169366052	/nfs/dbraw/zinc/36/60/52/169366052.db2.gz	RFLQLLFBADZRJD-XINIYPQESA-N	0	0	139.154	0.816	10	30		ACEERN
O=C1/C(=N\O)CN1Cc1ccccc1	104840857	169366062	/nfs/dbraw/zinc/36/60/62/169366062.db2.gz	BXFUPSFBVMJLON-LUAWRHEFSA-N	0	0	190.202	0.859	10	30		ACEERN
O=C1C2=C(CC2)C(=O)[C@@H]2C[C@H]12	5133502	169366095	/nfs/dbraw/zinc/36/60/95/169366095.db2.gz	FWJMPLCOCYVJKK-KNVOCYPGSA-N	0	0	148.161	0.865	10	30		ACEERN
O=C1C=C2NCC[C@H]2CC1	104631143	169366309	/nfs/dbraw/zinc/36/63/09/169366309.db2.gz	PYJLGWLVURZRJN-ZCFIWIBFSA-N	0	0	137.182	0.843	10	30		ACEERN
O=C1C=CC(=O)CC1	104376092	169366316	/nfs/dbraw/zinc/36/63/16/169366316.db2.gz	GPMMYQITJVUZAT-UHFFFAOYSA-N	0	0	110.112	0.475	10	30		ACEERN
O=C1C=CC2(C=C1)OCCO2	13376288	169366326	/nfs/dbraw/zinc/36/63/26/169366326.db2.gz	MOSCBNMEESTOIU-UHFFFAOYSA-N	0	0	152.149	0.425	10	30		ACEERN
O=C1C=CC(=O)[C@@H]2C[C@H]12	5157154	169366408	/nfs/dbraw/zinc/36/64/08/169366408.db2.gz	VSNVBIMNUPEZSR-SYDPRGILSA-N	0	0	122.123	0.331	10	30		ACEERN
O=C1C=CC(=O)C1C(=O)C(F)(F)F	100041229	169366467	/nfs/dbraw/zinc/36/64/67/169366467.db2.gz	WHXJHXAUHHSCHH-UHFFFAOYSA-N	0	0	192.092	0.442	10	30		ACEERN
O=C1C=CC(=O)c2[nH]ccc21	6091591	169366470	/nfs/dbraw/zinc/36/64/70/169366470.db2.gz	QMRIWYCCTCNABA-UHFFFAOYSA-N	0	0	147.133	0.950	10	30	in-vivo	ACEERN
O=C1C=C2NCCSC2=CC1=O	36459093	169366504	/nfs/dbraw/zinc/36/65/04/169366504.db2.gz	YKQBOVAOIFUWMI-UHFFFAOYSA-N	0	0	181.216	0.242	10	30		ACEERN
O=C1C=C2NCC[C@@H]2CC1	104631138	169366514	/nfs/dbraw/zinc/36/65/14/169366514.db2.gz	PYJLGWLVURZRJN-LURJTMIESA-N	0	0	137.182	0.843	10	30		ACEERN
O=C1C=C2NC(=O)CC[C@@H]2CC1	34596477	169366580	/nfs/dbraw/zinc/36/65/80/169366580.db2.gz	MFWOXBUOHLCERA-LURJTMIESA-N	0	0	165.192	0.759	10	30		ACEERN
O=C1C=C(c2nnc[nH]2)CCC1	75865076	169366584	/nfs/dbraw/zinc/36/65/84/169366584.db2.gz	QDBIPIAQQBDDIZ-UHFFFAOYSA-N	0	0	163.180	0.941	10	30		ACEERN
O=C1C=CC(Cl)=CC1=O	5133121	169366590	/nfs/dbraw/zinc/36/65/90/169366590.db2.gz	LOLOOGVNFWMAIO-UHFFFAOYSA-N	0	0	142.541	0.817	10	30		ACEERN
O=C1C=CC(=O)C1(Cl)Cl	5133124	169366612	/nfs/dbraw/zinc/36/66/12/169366612.db2.gz	XMXSINGGJBVDNH-UHFFFAOYSA-N	0	0	164.975	0.868	10	30		ACEERN
O=C1C=CC(=O)c2c(O)ccnc21	34198843	169366616	/nfs/dbraw/zinc/36/66/16/169366616.db2.gz	BVKBVZANMOCBLE-UHFFFAOYSA-N	0	0	175.143	0.722	10	30		ACEERN
O=C1C=C2NC=CN2CC1	197884858	169366642	/nfs/dbraw/zinc/36/66/42/169366642.db2.gz	BXYJTATXFZFHES-UHFFFAOYSA-N	0	0	136.154	0.177	10	30		ACEERN
O=C1C=CC(=O)c2ncncc21	3614082	169366663	/nfs/dbraw/zinc/36/66/63/169366663.db2.gz	CHJGEZRKXRTIQA-UHFFFAOYSA-N	0	0	160.132	0.412	10	30		ACEERN
O=C1C=CC(=O)c2cnncc21	95775274	169366666	/nfs/dbraw/zinc/36/66/66/169366666.db2.gz	FGNJUOZCRMSPQI-UHFFFAOYSA-N	0	0	160.132	0.412	10	30		ACEERN
O=C1C=C/C(=N\n2cccc2)O1	2585481	169366669	/nfs/dbraw/zinc/36/66/69/169366669.db2.gz	MGWYKLUMUQSURH-VQHVLOKHSA-N	0	0	162.148	0.763	10	30		ACEERN
O=C1C=CC2(CC1)OCCO2	34599057	169366683	/nfs/dbraw/zinc/36/66/83/169366683.db2.gz	WEXSICJLVQFQNG-UHFFFAOYSA-N	0	0	154.165	0.649	10	30		ACEERN
O=C1C=C2NCCc3c[nH]c(c32)C1=O	101589989	169366689	/nfs/dbraw/zinc/36/66/89/169366689.db2.gz	KYPUUOLJPNAIDV-UHFFFAOYSA-N	0	0	188.186	0.267	10	30		ACEERN
O=C1C=CC=C[C@@]1(F)[N+](=O)[O-]	39088733	169366694	/nfs/dbraw/zinc/36/66/94/169366694.db2.gz	PZAGWKZWFYRTGD-ZCFIWIBFSA-N	0	0	157.100	0.624	10	30		ACEERN
O=C1C=CCN2C(=O)CC[C@H]12	39115589	169366708	/nfs/dbraw/zinc/36/67/08/169366708.db2.gz	UFXHDNXRYNIIFB-ZCFIWIBFSA-N	0	0	151.165	0.116	10	30		ACEERN
O=C1C=CC(F)=C/C1=C1\C=CNN1	100427214	169366764	/nfs/dbraw/zinc/36/67/64/169366764.db2.gz	DIVXDXZKHCYBPY-FPLPWBNLSA-N	0	0	178.166	0.854	10	30		ACEERN
O=C1C=CC=C(Cl)C1=O	5133115	169366803	/nfs/dbraw/zinc/36/68/03/169366803.db2.gz	YXNXDWBQKZVHCM-UHFFFAOYSA-N	0	0	142.541	0.817	10	30		ACEERN
O=C1C=CC(=O)c2nccnc21	39134318	169366812	/nfs/dbraw/zinc/36/68/12/169366812.db2.gz	GHLUWAJFYKILGZ-UHFFFAOYSA-N	0	0	160.132	0.412	10	30		ACEERN
O=C1C=CC(=O)CCC1	38312130	169366847	/nfs/dbraw/zinc/36/68/47/169366847.db2.gz	YKOGLHQMGLORTQ-UHFFFAOYSA-N	0	0	124.139	0.865	10	30		ACEERN
O=C1C=CC(F)([N+](=O)[O-])C=C1	34261080	169366872	/nfs/dbraw/zinc/36/68/72/169366872.db2.gz	QIKMTDJFOHYBJJ-UHFFFAOYSA-N	0	0	157.100	0.624	10	30		ACEERN
O=C1C=CC(O)(c2ccccn2)C=C1	5940595	169366875	/nfs/dbraw/zinc/36/68/75/169366875.db2.gz	YXWKIGKYCLQOST-UHFFFAOYSA-N	0	0	187.198	0.964	10	30		ACEERN
O=C1C=CC2=NCNC2=C1	100175379	169366891	/nfs/dbraw/zinc/36/68/91/169366891.db2.gz	HDBHSTMPUSRGJI-UHFFFAOYSA-N	0	0	134.138	0.011	10	30		ACEERN
O=C1C=CCN2C(=O)CC[C@@H]12	39115588	169366911	/nfs/dbraw/zinc/36/69/11/169366911.db2.gz	UFXHDNXRYNIIFB-LURJTMIESA-N	0	0	151.165	0.116	10	30		ACEERN
O=C1C=CCCCOC1	100289160	169366936	/nfs/dbraw/zinc/36/69/36/169366936.db2.gz	JVEAHSUHMJFICM-UHFFFAOYSA-N	0	0	126.155	0.922	10	30		ACEERN
O=C1C=C2NC(=O)CC[C@H]2CC1	34596478	169366941	/nfs/dbraw/zinc/36/69/41/169366941.db2.gz	MFWOXBUOHLCERA-ZCFIWIBFSA-N	0	0	165.192	0.759	10	30		ACEERN
O=C1C=C/C(=C2\C=CC=CC2=O)NN1	136806287	169366961	/nfs/dbraw/zinc/36/69/61/169366961.db2.gz	GJRPKRBVSRCFPC-FPLPWBNLSA-N	0	0	188.186	0.126	10	30		ACEERN
O=C1C=C2CCCN2CC1	18529510	169366966	/nfs/dbraw/zinc/36/69/66/169366966.db2.gz	HCXRUFOOEKOULX-UHFFFAOYSA-N	0	0	137.182	0.939	10	30		ACEERN
O=C1C=CC(=NC2=NNNS2)C=C1	33845001	169366974	/nfs/dbraw/zinc/36/69/74/169366974.db2.gz	AAVJJVBQARSXFC-UHFFFAOYSA-N	0	0	194.219	0.150	10	30		ACEERN
O=C1C=C2CC(=O)C[C@@H]2C1	83318293	169366987	/nfs/dbraw/zinc/36/69/87/169366987.db2.gz	GTHNFIRTTOYLNX-LURJTMIESA-N	0	0	136.150	0.865	10	30		ACEERN
O=C1C=C2CC(=O)C[C@H]2C1	83318298	169367009	/nfs/dbraw/zinc/36/70/09/169367009.db2.gz	GTHNFIRTTOYLNX-ZCFIWIBFSA-N	0	0	136.150	0.865	10	30		ACEERN
O=C1C=C2CCCCN2C1	72230744	169367029	/nfs/dbraw/zinc/36/70/29/169367029.db2.gz	PMIHWURKRREVBU-UHFFFAOYSA-N	0	0	137.182	0.939	10	30		ACEERN
O=C1C=CC=C1	5133125	169367090	/nfs/dbraw/zinc/36/70/90/169367090.db2.gz	FQQOMPOPYZIROF-UHFFFAOYSA-N	0	0	80.086	0.682	10	30		ACEERN
O=C1C=CC(=O)c2c[nH]cc21	38888245	169367106	/nfs/dbraw/zinc/36/71/06/169367106.db2.gz	IWUAQZYAHUQNMM-UHFFFAOYSA-N	0	0	147.133	0.950	10	30		ACEERN
O=C1C=CC2(C=C1)CCC(=O)O2	1629846	169367180	/nfs/dbraw/zinc/36/71/80/169367180.db2.gz	CIZAZAUFIRYVPV-UHFFFAOYSA-N	0	0	164.160	0.757	10	30		ACEERN
O=C1C=CC2(C1)OCCO2	34582386	169367181	/nfs/dbraw/zinc/36/71/81/169367181.db2.gz	IXQMLUNGRAKREB-UHFFFAOYSA-N	0	0	140.138	0.259	10	30		ACEERN
O=C1C=CC=C[C@]1(F)[N+](=O)[O-]	39088734	169367186	/nfs/dbraw/zinc/36/71/86/169367186.db2.gz	PZAGWKZWFYRTGD-LURJTMIESA-N	0	0	157.100	0.624	10	30		ACEERN
O=C1C=C2COC[C@H]2C1	104845396	169367201	/nfs/dbraw/zinc/36/72/01/169367201.db2.gz	ZKZIZFZTGXIFDI-ZCFIWIBFSA-N	0	0	124.139	0.532	10	30		ACEERN
O=C1C=CC=NC1=C1NC=CCC1=O	100004126	169367230	/nfs/dbraw/zinc/36/72/30/169367230.db2.gz	ZPHMTLAGULLPGM-KTKRTIGZSA-N	0	0	188.186	0.967	10	30		ACEERN
O=C1C=C[C@@H]2[C@@H]3C=C[C@@H](C3=O)[C@@H]12	100660766	169367447	/nfs/dbraw/zinc/36/74/47/169367447.db2.gz	CQDFTDKTCBPRCW-AYHNYZOXSA-N	0	0	160.172	0.743	10	30		ACEERN
O=C1C=CN2CCOC[C@@H]2C1	39136778	169367496	/nfs/dbraw/zinc/36/74/96/169367496.db2.gz	CBWRCECSCCECLJ-ZETCQYMHSA-N	0	0	153.181	0.174	10	30		ACEERN
O=C1C=C[C@]2(OCCO)CCCC2=C1	238645321	169367503	/nfs/dbraw/zinc/36/75/03/169367503.db2.gz	CSKLLOBCSQYOBB-LLVKDONJSA-N	0	0	194.230	0.983	10	30		ACEERN
O=C1C=CNCCS1	39115691	169367532	/nfs/dbraw/zinc/36/75/32/169367532.db2.gz	GXMNDJUANQBXDN-UHFFFAOYSA-N	0	0	129.184	0.363	10	30		ACEERN
Oc1cc[nH]c(=S)c1	100305163	169367569	/nfs/dbraw/zinc/36/75/69/169367569.db2.gz	TWDKTUFMBYDRLA-UHFFFAOYSA-N	0	0	127.168	0.390	10	30		ACEERN
O=C1C=C[C@@]2(O)CCO[C@@H]2C1	5134318	169367575	/nfs/dbraw/zinc/36/75/75/169367575.db2.gz	HSGPAWIMHOPPDA-HTQZYQBOSA-N	0	0	154.165	0.035	10	30	biogenic	ACEERN
O=C1C=C[C@@]2(O)CCO[C@H]2C1	5134310	169367640	/nfs/dbraw/zinc/36/76/40/169367640.db2.gz	HSGPAWIMHOPPDA-JGVFFNPUSA-N	0	0	154.165	0.035	10	30	biogenic,in-vitro	ACEERN
O=C1C=C[C@H](C2OCCO2)C1	204995009	169367736	/nfs/dbraw/zinc/36/77/36/169367736.db2.gz	BUCIRWWOYCRNJU-LURJTMIESA-N	0	0	154.165	0.505	10	30		ACEERN
O=C1C=CN2CSC[C@H]12	100229695	169367740	/nfs/dbraw/zinc/36/77/40/169367740.db2.gz	IXQQEKAMXLUIFU-RXMQYKEDSA-N	0	0	141.195	0.458	10	30		ACEERN
O=C1C=C[C@]2(O)CCO[C@H]2C1	5134308	169367808	/nfs/dbraw/zinc/36/78/08/169367808.db2.gz	HSGPAWIMHOPPDA-YUMQZZPRSA-N	0	0	154.165	0.035	10	30	biogenic	ACEERN
O=C1C=CN[C@H](c2ccccc2)[C@H]1O	96938204	169367826	/nfs/dbraw/zinc/36/78/26/169367826.db2.gz	AYECDIUUAKEARS-MNOVXSKESA-N	0	0	189.214	0.775	10	30		ACEERN
O=C1C=CN2C(=O)CCCC[C@H]12	100232646	169367828	/nfs/dbraw/zinc/36/78/28/169367828.db2.gz	QJKORGPJPTWQEO-SSDOTTSWSA-N	0	0	165.192	0.854	10	30		ACEERN
O=C1C=C[C@H]2[C@@H]3C=C[C@@H](C3=O)[C@@H]12	1712040	169367846	/nfs/dbraw/zinc/36/78/46/169367846.db2.gz	CQDFTDKTCBPRCW-LKHWLPBLSA-N	0	0	160.172	0.743	10	30		ACEERN
O=C1C=CN2C(=O)CCCC[C@@H]12	39082138	169367861	/nfs/dbraw/zinc/36/78/61/169367861.db2.gz	QJKORGPJPTWQEO-ZETCQYMHSA-N	0	0	165.192	0.854	10	30		ACEERN
O=C1C=CO[C@@]2(CCCO2)C1	196191573	169367888	/nfs/dbraw/zinc/36/78/88/169367888.db2.gz	SCUHTQNNLHUCEK-QMMMGPOBSA-N	0	0	154.165	0.996	10	30		ACEERN
O=C1C=C[C@@H](C2OCCO2)C1	204995021	169367899	/nfs/dbraw/zinc/36/78/99/169367899.db2.gz	BUCIRWWOYCRNJU-ZCFIWIBFSA-N	0	0	154.165	0.505	10	30		ACEERN
O=C1C=CN2CCOC[C@H]2C1	39136777	169367916	/nfs/dbraw/zinc/36/79/16/169367916.db2.gz	CBWRCECSCCECLJ-SSDOTTSWSA-N	0	0	153.181	0.174	10	30		ACEERN
Oc1ccn2c1SCC2	100229690	169367946	/nfs/dbraw/zinc/36/79/46/169367946.db2.gz	SNHPHMSBRKWUPY-LURJTMIESA-N	0	0	141.195	0.458	10	30		ACEERN
O=C1C=C[C@@H](OCC2CC2)O[C@@H]1CO	71295940	169367987	/nfs/dbraw/zinc/36/79/87/169367987.db2.gz	MDWCPXXMHCFQLV-ZJUUUORDSA-N	0	0	198.218	0.256	10	30		ACEERN
O=C1C=C[C@@]2(OCCO)CCCC2=C1	238646781	169368008	/nfs/dbraw/zinc/36/80/08/169368008.db2.gz	CSKLLOBCSQYOBB-NSHDSACASA-N	0	0	194.230	0.983	10	30		ACEERN
O=C1C=C[C@@H]2[C@H]1[C@@H]1C=C[C@H]2C1=O	38234074	169368014	/nfs/dbraw/zinc/36/80/14/169368014.db2.gz	CQDFTDKTCBPRCW-XQXXSGGOSA-N	0	0	160.172	0.743	10	30		ACEERN
O=C1C=CN2CSC[C@@H]12	39078897	169368030	/nfs/dbraw/zinc/36/80/30/169368030.db2.gz	IXQQEKAMXLUIFU-YFKPBYRVSA-N	0	0	141.195	0.458	10	30		ACEERN
Oc1ccn2c1SCC2	39078895	169368035	/nfs/dbraw/zinc/36/80/35/169368035.db2.gz	SNHPHMSBRKWUPY-ZCFIWIBFSA-N	0	0	141.195	0.458	10	30		ACEERN
O=C1C=CO[C@]2(CCCO2)C1	196191566	169368054	/nfs/dbraw/zinc/36/80/54/169368054.db2.gz	SCUHTQNNLHUCEK-MRVPVSSYSA-N	0	0	154.165	0.996	10	30		ACEERN
O=C1CC(c2ccccn2)=NO1	100279700	169368344	/nfs/dbraw/zinc/36/83/44/169368344.db2.gz	VQDUSMKNHKQFJQ-UHFFFAOYSA-N	0	0	162.148	0.733	10	30		ACEERN
O=C1CC(c2ccco2)=NO1	100112576	169368347	/nfs/dbraw/zinc/36/83/47/169368347.db2.gz	GZEADHAFXYOTPS-UHFFFAOYSA-N	0	0	151.121	0.931	10	30		ACEERN
O=C1CC2=C(CCCC2=O)O1	62715662	169368833	/nfs/dbraw/zinc/36/88/33/169368833.db2.gz	BTDWODNXBUPGEH-UHFFFAOYSA-N	0	0	152.149	0.940	10	30		ACEERN
O=C1Cc2c(O)cccc2N1	100489707	169369056	/nfs/dbraw/zinc/36/90/56/169369056.db2.gz	PBZQUZUOUNUOAI-UHFFFAOYSA-N	0	0	149.149	0.289	10	30		ACEERN
O=C1CCC(O)C1=O	100601736	169369306	/nfs/dbraw/zinc/36/93/06/169369306.db2.gz	CRTGSPPMTACQBL-UHFFFAOYSA-N	0	0	114.100	0.677	10	30		ACEERN
O=C1CCC(=O)C1=C1CCCN1	196125439	169369320	/nfs/dbraw/zinc/36/93/20/169369320.db2.gz	AOSOVTAWZNASSE-UHFFFAOYSA-N	0	0	165.192	0.556	10	30		ACEERN
O=C1CCC2=C(CCC2=O)N1	39111511	169369516	/nfs/dbraw/zinc/36/95/16/169369516.db2.gz	IPNKRFZEYMATSU-UHFFFAOYSA-N	0	0	151.165	0.513	10	30		ACEERN
O=C1CCC2=C1NCCC2	100307836	169369730	/nfs/dbraw/zinc/36/97/30/169369730.db2.gz	JOAMMKKZSZEDHD-UHFFFAOYSA-N	0	0	137.182	0.987	10	30	endogenous,in-man	ACEERN
O=C1CCC=C1C(=O)N1CCCC1	39124142	169369912	/nfs/dbraw/zinc/36/99/12/169369912.db2.gz	SBRGGKNSPSXCJP-UHFFFAOYSA-N	0	0	179.219	0.898	10	30		ACEERN
O=C1CCCCN1O	14658065	169370224	/nfs/dbraw/zinc/37/02/24/169370224.db2.gz	UPZBLXREZJIOHJ-UHFFFAOYSA-N	0	0	115.132	0.388	10	30		ACEERN
O=C1CCCCC1=C1NC(=S)N1	196507213	169370275	/nfs/dbraw/zinc/37/02/75/169370275.db2.gz	HDICNOBUQMAKRY-UHFFFAOYSA-N	0	0	182.248	0.819	10	30		ACEERN
O=C1CCCC2=C1[C@H](O)CO2	205390010	169370382	/nfs/dbraw/zinc/37/03/82/169370382.db2.gz	JLVKXUCHTRUYJT-ZCFIWIBFSA-N	0	0	154.165	0.385	10	30		ACEERN
O=C1CCCC2=C1[C@@H](O)CO2	205390022	169370410	/nfs/dbraw/zinc/37/04/10/169370410.db2.gz	JLVKXUCHTRUYJT-LURJTMIESA-N	0	0	154.165	0.385	10	30		ACEERN
O=C1CCCC2=C1COCO2	20919049	169370821	/nfs/dbraw/zinc/37/08/21/169370821.db2.gz	MKLGDJMKBVJSSS-UHFFFAOYSA-N	0	0	154.165	0.998	10	30		ACEERN
O=C1CCCCC1=C1NCCCN1	1616476	169370952	/nfs/dbraw/zinc/37/09/52/169370952.db2.gz	YSATULIFMAJVRY-UHFFFAOYSA-N	0	0	180.251	0.924	10	30		ACEERN
O=C1CCCC(OCCO)C1=O	39119302	169371050	/nfs/dbraw/zinc/37/10/50/169371050.db2.gz	XDBUSWSGLPKBAU-UHFFFAOYSA-N	0	0	172.180	0.518	10	30		ACEERN
O=C1CCCC2=C(N1)C(=O)C=CC2=O	1630725	169371105	/nfs/dbraw/zinc/37/11/05/169371105.db2.gz	IKDCGLCVEMQVFY-UHFFFAOYSA-N	0	0	191.186	0.249	10	30		ACEERN
O=C1CCCN1CCS	5188167	169371296	/nfs/dbraw/zinc/37/12/96/169371296.db2.gz	JBODMFWMIWWZSF-UHFFFAOYSA-N	0	0	145.227	0.539	10	30		ACEERN
O=C1CCNC2(CCCCC2)N1O	34528149	169373593	/nfs/dbraw/zinc/37/35/93/169373593.db2.gz	GKBAYWXDUVVUQA-UHFFFAOYSA-N	0	0	184.239	0.858	10	30		ACEERN
O=C1CCOCC1=O	114475705	169374925	/nfs/dbraw/zinc/37/49/25/169374925.db2.gz	UEEJAWIBWQWIMK-UHFFFAOYSA-N	0	0	114.100	0.375	10	30		ACEERN
O=C1CN(c2ccccc2)NO1	39058406	169376950	/nfs/dbraw/zinc/37/69/50/169376950.db2.gz	WNKJFRRKYAVZHN-UHFFFAOYSA-N	0	0	164.164	0.469	10	30		ACEERN
O=C1CNC(=O)C1=Cc1ccccc1	2075075	169377280	/nfs/dbraw/zinc/37/72/80/169377280.db2.gz	AFLUKFHAMSVDQP-RMKNXTFCSA-N	0	0	187.198	0.769	10	30		ACEERN
O=C1CNC(=O)C1=CN1CCCCC1	179030	169377546	/nfs/dbraw/zinc/37/75/46/169377546.db2.gz	ORDYICZPIDQGMK-BQYQJAHWSA-N	0	0	194.234	0.055	10	30		ACEERN
O=C1CNC2=C1CCCC2	104599549	169378697	/nfs/dbraw/zinc/37/86/97/169378697.db2.gz	RQVZYMLDSHKDPM-UHFFFAOYSA-N	0	0	137.182	0.987	10	30		ACEERN
O=C1COC2=C1CCCN2	26054477	169379664	/nfs/dbraw/zinc/37/96/64/169379664.db2.gz	VTQCEQPTIDCISC-UHFFFAOYSA-N	0	0	139.154	0.181	10	30		ACEERN
O=C1Cc2cccnc2N1O	100727542	169384014	/nfs/dbraw/zinc/38/40/14/169384014.db2.gz	YCTIBNQTAPZFFT-UHFFFAOYSA-N	0	0	150.137	0.360	10	30		ACEERN
O=C1N/C(=N/O)CS1	5413079	169384239	/nfs/dbraw/zinc/38/42/39/169384239.db2.gz	CKRVGDVXXCIOIQ-UHFFFAOYSA-N	0	0	132.144	0.231	10	30		ACEERN
O=C1Cc2ccccc2CN1O	13493873	169384241	/nfs/dbraw/zinc/38/42/41/169384241.db2.gz	YOZVVRFEIGPQPK-UHFFFAOYSA-N	0	0	163.176	0.961	10	30		ACEERN
O=C1OC2=C(CCC2)/C1=N\O	100134946	169390421	/nfs/dbraw/zinc/39/04/21/169390421.db2.gz	ANUHNOFHZAYJRP-SOFGYWHQSA-N	0	0	153.137	0.811	10	30		ACEERN
O=C1SC(=O)C(F)=C1F	34474765	169392951	/nfs/dbraw/zinc/39/29/51/169392951.db2.gz	CINLICWHZBQURB-UHFFFAOYSA-N	0	0	150.105	0.937	10	30		ACEERN
O=C1c2ccccc2S(=O)(=O)N1O	13603008	169394288	/nfs/dbraw/zinc/39/42/88/169394288.db2.gz	QUWBGQXYZZQGGY-UHFFFAOYSA-N	0	0	199.187	0.220	10	30		ACEERN
O=CC#Cc1cccc(O)c1	75420865	169394467	/nfs/dbraw/zinc/39/44/67/169394467.db2.gz	PFAINKQKDWUPCA-UHFFFAOYSA-N	0	0	146.145	0.943	10	30		ACEERN
O=CC#Cc1ccc(O)cc1	75420847	169394857	/nfs/dbraw/zinc/39/48/57/169394857.db2.gz	RYHWIYXCBDCIJB-UHFFFAOYSA-N	0	0	146.145	0.943	10	30		ACEERN
O=CC#Cc1cccnc1	39048972	169394908	/nfs/dbraw/zinc/39/49/08/169394908.db2.gz	LRWHPNRJCDEOMO-UHFFFAOYSA-N	0	0	131.134	0.632	10	30		ACEERN
O=CC(=O)N(O)c1ccccc1	28821225	169394965	/nfs/dbraw/zinc/39/49/65/169394965.db2.gz	AGUFIYCAFVGZCI-UHFFFAOYSA-N	0	0	165.148	0.608	10	30		ACEERN
O=CC#Cc1ncc(F)cn1	39049808	169395062	/nfs/dbraw/zinc/39/50/62/169395062.db2.gz	NYMVGQGTGPGBKK-UHFFFAOYSA-N	0	0	150.112	0.166	10	30		ACEERN
O=CC#CN1CCCC1	39073668	169395235	/nfs/dbraw/zinc/39/52/35/169395235.db2.gz	YAGPDZAJSNXKIW-UHFFFAOYSA-N	0	0	123.155	0.242	10	30		ACEERN
O=CC1C=COC=C1	5133156	169395486	/nfs/dbraw/zinc/39/54/86/169395486.db2.gz	CPSHQJNHQMQTRS-UHFFFAOYSA-N	0	0	110.112	0.859	10	30		ACEERN
O=CC12C3C4C1C1C2C3C41C=O	34582662	169395538	/nfs/dbraw/zinc/39/55/38/169395538.db2.gz	OHFPNYRQNMMOGT-UHFFFAOYSA-N	0	0	160.172	0.122	10	30		ACEERN
O=CC1C=c2ccccc2=C1	100208971	169395595	/nfs/dbraw/zinc/39/55/95/169395595.db2.gz	YAJKISNMYAAVQJ-UHFFFAOYSA-N	0	0	144.173	0.076	10	30		ACEERN
O=CC1(c2ccco2)NC=CN1	100298185	169395612	/nfs/dbraw/zinc/39/56/12/169395612.db2.gz	RJBAKMVYIIYNNC-UHFFFAOYSA-N	0	0	164.164	0.295	10	30		ACEERN
O=CC1CC(C=O)CC(C=O)C1	34153213	169395733	/nfs/dbraw/zinc/39/57/33/169395733.db2.gz	JBUWBWZPNFFCFD-UHFFFAOYSA-N	0	0	168.192	0.616	10	30		ACEERN
O=CC1CCS(=O)CC1	76577275	169395759	/nfs/dbraw/zinc/39/57/59/169395759.db2.gz	HDBMZLFNWRTVTQ-UHFFFAOYSA-N	0	0	146.211	0.344	10	30		ACEERN
O=CC1CN(C(=O)c2ccccc2)C1	39125950	169395816	/nfs/dbraw/zinc/39/58/16/169395816.db2.gz	DNUJRCKTQPZTGQ-UHFFFAOYSA-N	0	0	189.214	0.958	10	30		ACEERN
O=CC1(O)CCCCC1	39240776	169395826	/nfs/dbraw/zinc/39/58/26/169395826.db2.gz	OLGCGYLUNYDEOV-UHFFFAOYSA-N	0	0	128.171	0.881	10	30		ACEERN
O=CC1CCN(C(=O)C2CC2)CC1	19678296	169395903	/nfs/dbraw/zinc/39/59/03/169395903.db2.gz	QSIRBPDDHHSSNE-UHFFFAOYSA-N	0	0	181.235	0.834	10	30		ACEERN
O=CC1CSC1	82828799	169395939	/nfs/dbraw/zinc/39/59/39/169395939.db2.gz	QVPKYEXPOSXHHU-UHFFFAOYSA-N	0	0	102.158	0.548	10	30		ACEERN
O=CC1(O)CCCC1	75518772	169395971	/nfs/dbraw/zinc/39/59/71/169395971.db2.gz	AAHFAABFNIYXPY-UHFFFAOYSA-N	0	0	114.144	0.490	10	30		ACEERN
O=CC=C(O)C1CC1	19804909	169396121	/nfs/dbraw/zinc/39/61/21/169396121.db2.gz	YBCPJSDCGKXMBZ-UHFFFAOYSA-N	0	0	112.128	0.555	10	30		ACEERN
O=CC(=CO)N1CCCCC1	75542219	169396147	/nfs/dbraw/zinc/39/61/47/169396147.db2.gz	GVYPNGSLGJAGMO-UHFFFAOYSA-N	0	0	155.197	0.239	10	30		ACEERN
O=CC1(C=O)CC1	145343869	169396180	/nfs/dbraw/zinc/39/61/80/169396180.db2.gz	LLYSBMNJRGHFBT-UHFFFAOYSA-N	0	0	98.101	0.164	10	30		ACEERN
O=CCNC(=O)Cc1ccccc1	19780437	169396297	/nfs/dbraw/zinc/39/62/97/169396297.db2.gz	ZBDOVHVJWVWSPQ-UHFFFAOYSA-N	0	0	177.203	0.544	10	30	in-vitro	ACEERN
O=CCC1OCCCO1	34598905	169396315	/nfs/dbraw/zinc/39/63/15/169396315.db2.gz	XSUHDQDPZLKTQB-UHFFFAOYSA-N	0	0	130.143	0.338	10	30		ACEERN
O=CCOC1CCC1	50520776	169396333	/nfs/dbraw/zinc/39/63/33/169396333.db2.gz	FRWFIMRSSGVZHP-UHFFFAOYSA-N	0	0	114.144	0.754	10	30		ACEERN
O=CCNC(=O)C1CCCC1	95725612	169396359	/nfs/dbraw/zinc/39/63/59/169396359.db2.gz	SNBKWRZQVCKZDA-UHFFFAOYSA-N	0	0	155.197	0.492	10	30		ACEERN
O=CCN1CCO[C@@H]2CCC[C@H]21	43803600	169396362	/nfs/dbraw/zinc/39/63/62/169396362.db2.gz	BYLANENZXNGHMO-RKDXNWHRSA-N	0	0	169.224	0.439	10	30		ACEERN
O=CCC(=O)N(O)c1ccccc1	28821226	169396377	/nfs/dbraw/zinc/39/63/77/169396377.db2.gz	HNMKFMSYHSDEGD-UHFFFAOYSA-N	0	0	179.175	0.998	10	30		ACEERN
O=CCOC1CCOCC1	43803836	169396419	/nfs/dbraw/zinc/39/64/19/169396419.db2.gz	AQJHTQJYUBWMDL-UHFFFAOYSA-N	0	0	144.170	0.381	10	30		ACEERN
O=CCNC(=O)c1ccco1	19780412	169396447	/nfs/dbraw/zinc/39/64/47/169396447.db2.gz	PIZZMMTYRKEYDG-UHFFFAOYSA-N	0	0	153.137	0.208	10	30		ACEERN
O=CCNc1ccccn1	81199356	169396453	/nfs/dbraw/zinc/39/64/53/169396453.db2.gz	DIWFBBXYKILCEP-UHFFFAOYSA-N	0	0	136.154	0.692	10	30		ACEERN
O=CCNC(=O)c1cccc(F)c1	19780418	169396458	/nfs/dbraw/zinc/39/64/58/169396458.db2.gz	WVKUJOUVNKAGJJ-UHFFFAOYSA-N	0	0	181.166	0.754	10	30		ACEERN
O=CCN1CCO[C@@H]2CCCC[C@H]21	43803611	169396459	/nfs/dbraw/zinc/39/64/59/169396459.db2.gz	KABFZUZWTTWPSO-NXEZZACHSA-N	0	0	183.251	0.829	10	30		ACEERN
O=CCCc1ncc[nH]1	39132611	169396463	/nfs/dbraw/zinc/39/64/63/169396463.db2.gz	JJMTYUUFWCZEAA-UHFFFAOYSA-N	0	0	124.143	0.541	10	30		ACEERN
O=CCCCC(=O)N1CCCC1	147119475	169396468	/nfs/dbraw/zinc/39/64/68/169396468.db2.gz	NCLPYLGJPXFRCL-UHFFFAOYSA-N	0	0	169.224	0.978	10	30		ACEERN
O=CCOCC(F)(F)F	43803714	169396478	/nfs/dbraw/zinc/39/64/78/169396478.db2.gz	KOUIXWFSBUVCEK-UHFFFAOYSA-N	0	0	142.076	0.764	10	30		ACEERN
O=CCN1CCO[C@H]2CCCC[C@H]21	43803613	169396482	/nfs/dbraw/zinc/39/64/82/169396482.db2.gz	KABFZUZWTTWPSO-ZJUUUORDSA-N	0	0	183.251	0.829	10	30		ACEERN
O=CCN1CCCCCC1=O	50129221	169396485	/nfs/dbraw/zinc/39/64/85/169396485.db2.gz	QUKUKIRIJHOOCB-UHFFFAOYSA-N	0	0	155.197	0.588	10	30		ACEERN
O=CCCF	59330830	169396488	/nfs/dbraw/zinc/39/64/88/169396488.db2.gz	XQNMZKNFKRXLAD-UHFFFAOYSA-N	0	0	76.070	0.545	10	30	in-vitro	ACEERN
O=CCCC(=O)N1CCCC1	34588753	169396495	/nfs/dbraw/zinc/39/64/95/169396495.db2.gz	PWVIUCVIPOBSOI-UHFFFAOYSA-N	0	0	155.197	0.588	10	30		ACEERN
O=CCCn1ccccc1=O	38522701	169396503	/nfs/dbraw/zinc/39/65/03/169396503.db2.gz	BWUVOFLFGGFDSI-UHFFFAOYSA-N	0	0	151.165	0.437	10	30		ACEERN
O=CCCc1cnoc1	299805480	169396509	/nfs/dbraw/zinc/39/65/09/169396509.db2.gz	PVLRSSNEEAZVOH-UHFFFAOYSA-N	0	0	125.127	0.806	10	30		ACEERN
O=CCC[C@@H]1CCC(=O)O1	38265319	169396513	/nfs/dbraw/zinc/39/65/13/169396513.db2.gz	MLLOSHGPPNNJQS-ZCFIWIBFSA-N	0	0	142.154	0.671	10	30		ACEERN
O=CCCC(CCC=O)[N+](=O)[O-]	91301935	169396531	/nfs/dbraw/zinc/39/65/31/169396531.db2.gz	BFQQCOKRCLPJFF-UHFFFAOYSA-N	0	0	173.168	0.590	10	30	in-vitro	ACEERN
O=CCNC(=O)COc1ccccc1	19780442	169396541	/nfs/dbraw/zinc/39/65/41/169396541.db2.gz	MRQKYIRGRIOHRS-UHFFFAOYSA-N	0	0	193.202	0.381	10	30		ACEERN
O=CCCOC1CCOCC1	34628683	169396549	/nfs/dbraw/zinc/39/65/49/169396549.db2.gz	UPVCGZXHZDJIKA-UHFFFAOYSA-N	0	0	158.197	0.771	10	30		ACEERN
O=CCCSCCO	34617595	169396574	/nfs/dbraw/zinc/39/65/74/169396574.db2.gz	QTZOWNJVUJJLMF-UHFFFAOYSA-N	0	0	134.200	0.301	10	30		ACEERN
O=CCN1C(=O)NC2(CCCC2)C1=O	50129271	169396602	/nfs/dbraw/zinc/39/66/02/169396602.db2.gz	RRMCKUJMZXOZHC-UHFFFAOYSA-N	0	0	196.206	0.050	10	30		ACEERN
O=CCN1CCSC1=O	50130859	169396610	/nfs/dbraw/zinc/39/66/10/169396610.db2.gz	YNJYQKYYNJYXAT-UHFFFAOYSA-N	0	0	145.183	0.354	10	30		ACEERN
O=CCNC(=O)c1ccc(F)cc1	19780419	169396651	/nfs/dbraw/zinc/39/66/51/169396651.db2.gz	OYGZTWGPVZGPCR-UHFFFAOYSA-N	0	0	181.166	0.754	10	30		ACEERN
O=CCN1CCO[C@H]2CCC[C@H]21	43803606	169396662	/nfs/dbraw/zinc/39/66/62/169396662.db2.gz	BYLANENZXNGHMO-BDAKNGLRSA-N	0	0	169.224	0.439	10	30		ACEERN
O=CCCCc1cncnc1	39052301	169396684	/nfs/dbraw/zinc/39/66/84/169396684.db2.gz	JDMHCCLUXFMNJL-UHFFFAOYSA-N	0	0	150.181	0.998	10	30		ACEERN
O=CCCNC(=O)C1CC1	19780516	169396707	/nfs/dbraw/zinc/39/67/07/169396707.db2.gz	RYAWTUJLAUEZRH-UHFFFAOYSA-N	0	0	141.170	0.102	10	30		ACEERN
O=CCCc1cnccn1	70651372	169396725	/nfs/dbraw/zinc/39/67/25/169396725.db2.gz	VSPHZLCSYRWADW-UHFFFAOYSA-N	0	0	136.154	0.608	10	30		ACEERN
O=CCCc1cncnc1	70651371	169396730	/nfs/dbraw/zinc/39/67/30/169396730.db2.gz	DSCFKYLOQRKQKS-UHFFFAOYSA-N	0	0	136.154	0.608	10	30		ACEERN
O=CCNC(=O)c1ccccc1F	19780417	169396768	/nfs/dbraw/zinc/39/67/68/169396768.db2.gz	TVWSKWQEJGZASD-UHFFFAOYSA-N	0	0	181.166	0.754	10	30		ACEERN
O=CCNC(=O)c1cccnc1	19780455	169396775	/nfs/dbraw/zinc/39/67/75/169396775.db2.gz	MCEWGFLAIVCDHR-UHFFFAOYSA-N	0	0	164.164	0.010	10	30		ACEERN
O=CCC[C@H]1CCS(=O)(=O)C1	20269144	169396783	/nfs/dbraw/zinc/39/67/83/169396783.db2.gz	ZHZZFIQCJCTKNJ-ZETCQYMHSA-N	0	0	176.237	0.400	10	30		ACEERN
O=CCN1C(=O)C(=O)c2ccccc21	50127345	169396814	/nfs/dbraw/zinc/39/68/14/169396814.db2.gz	AKJISFKDOHKSLX-UHFFFAOYSA-N	0	0	189.170	0.415	10	30		ACEERN
O=CCN1CCO[C@H]2CCC[C@@H]21	43803608	169396840	/nfs/dbraw/zinc/39/68/40/169396840.db2.gz	BYLANENZXNGHMO-IUCAKERBSA-N	0	0	169.224	0.439	10	30		ACEERN
O=CCN1CCO[C@@H]2CCCC[C@@H]21	43803614	169396847	/nfs/dbraw/zinc/39/68/47/169396847.db2.gz	KABFZUZWTTWPSO-VHSXEESVSA-N	0	0	183.251	0.829	10	30		ACEERN
O=CCCCc1ccncn1	39052250	169396865	/nfs/dbraw/zinc/39/68/65/169396865.db2.gz	SCORFDKPPUVVEB-UHFFFAOYSA-N	0	0	150.181	0.998	10	30		ACEERN
O=CCN1CCCCCCC1=O	50128963	169396884	/nfs/dbraw/zinc/39/68/84/169396884.db2.gz	QOVGBPLBVFGLKM-UHFFFAOYSA-N	0	0	169.224	0.978	10	30		ACEERN
O=CCN1CCO[C@@H]2CCC[C@@H]21	43803603	169396894	/nfs/dbraw/zinc/39/68/94/169396894.db2.gz	BYLANENZXNGHMO-DTWKUNHWSA-N	0	0	169.224	0.439	10	30		ACEERN
O=CCOCCc1ccccn1	50160014	169396952	/nfs/dbraw/zinc/39/69/52/169396952.db2.gz	UWVXWZWIEKOJHH-UHFFFAOYSA-N	0	0	165.192	0.840	10	30		ACEERN
O=CCNC(=O)C1CCCCC1	19780409	169397006	/nfs/dbraw/zinc/39/70/06/169397006.db2.gz	OYTRTNISQGALLU-UHFFFAOYSA-N	0	0	169.224	0.882	10	30		ACEERN
O=CCNC(=O)c1ccccc1	6095777	169397010	/nfs/dbraw/zinc/39/70/10/169397010.db2.gz	XEIWWWPDOUQNJF-UHFFFAOYSA-N	0	0	163.176	0.615	10	30		ACEERN
O=CCN1C(=O)CCCCC1=O	50130644	169397034	/nfs/dbraw/zinc/39/70/34/169397034.db2.gz	BVJKDZLPQANTLF-UHFFFAOYSA-N	0	0	169.180	0.115	10	30		ACEERN
O=CCCC1OCCCO1	36437634	169397039	/nfs/dbraw/zinc/39/70/39/169397039.db2.gz	PWKFBWOOUFYRCJ-UHFFFAOYSA-N	0	0	144.170	0.729	10	30		ACEERN
O=CCN1CCCCC1=O	39078932	169397040	/nfs/dbraw/zinc/39/70/40/169397040.db2.gz	IMJZKNYYDRCWTO-UHFFFAOYSA-N	0	0	141.170	0.198	10	30		ACEERN
O=CCNC(=O)c1ccc(F)c(F)c1	19780460	169397077	/nfs/dbraw/zinc/39/70/77/169397077.db2.gz	XJHWIQWYOPFEER-UHFFFAOYSA-N	0	0	199.156	0.894	10	30		ACEERN
O=CCN1CCO[C@H]2CCCC[C@@H]21	43803616	169397080	/nfs/dbraw/zinc/39/70/80/169397080.db2.gz	KABFZUZWTTWPSO-UWVGGRQHSA-N	0	0	183.251	0.829	10	30		ACEERN
O=CCCCn1ccnc1	39320263	169397092	/nfs/dbraw/zinc/39/70/92/169397092.db2.gz	CBCHBWXLNBATAH-UHFFFAOYSA-N	0	0	138.170	0.862	10	30		ACEERN
O=CCOCC1CCOCC1	52155228	169397104	/nfs/dbraw/zinc/39/71/04/169397104.db2.gz	KUIJOSZNTAZXKL-UHFFFAOYSA-N	0	0	158.197	0.629	10	30		ACEERN
O=CCC[C@@H]1CCS(=O)(=O)C1	20269142	169397106	/nfs/dbraw/zinc/39/71/06/169397106.db2.gz	ZHZZFIQCJCTKNJ-SSDOTTSWSA-N	0	0	176.237	0.400	10	30		ACEERN
O=CCNC(=O)CCc1ccccc1	19780441	169397108	/nfs/dbraw/zinc/39/71/08/169397108.db2.gz	DZVUYVAKBFPVIR-UHFFFAOYSA-N	0	0	191.230	0.934	10	30		ACEERN
O=CCNC(=O)C1CCC1	95725615	169397118	/nfs/dbraw/zinc/39/71/18/169397118.db2.gz	IPXUPSVIJFRKQV-UHFFFAOYSA-N	0	0	141.170	0.102	10	30		ACEERN
O=CCNC(=O)c1cccs1	19780413	169397122	/nfs/dbraw/zinc/39/71/22/169397122.db2.gz	YFSZXMKBLOKLRL-UHFFFAOYSA-N	0	0	169.205	0.677	10	30		ACEERN
O=CCCN1CCn2ccnc2C1	62542141	169397125	/nfs/dbraw/zinc/39/71/25/169397125.db2.gz	WLEHPRMBZDREKV-UHFFFAOYSA-N	0	0	179.223	0.288	10	30		ACEERN
O=CCC[C@H]1CCC(=O)O1	38265321	169397134	/nfs/dbraw/zinc/39/71/34/169397134.db2.gz	MLLOSHGPPNNJQS-LURJTMIESA-N	0	0	142.154	0.671	10	30		ACEERN
O=CCCc1ncc(F)cn1	39088574	169397152	/nfs/dbraw/zinc/39/71/52/169397152.db2.gz	HAZPLSVYURQKNE-UHFFFAOYSA-N	0	0	154.144	0.747	10	30		ACEERN
O=CCOc1ccc2c(c1)OCC2=O	50161600	169397315	/nfs/dbraw/zinc/39/73/15/169397315.db2.gz	GSNSGWUEEVSAJH-UHFFFAOYSA-N	0	0	192.170	0.839	10	30		ACEERN
O=CCOC[C@@H]1CCCCO1	43803692	169397322	/nfs/dbraw/zinc/39/73/22/169397322.db2.gz	KQYNIXGLQPLDGS-QMMMGPOBSA-N	0	0	158.197	0.771	10	30		ACEERN
O=CCn1cnc2ccsc2c1=O	50130201	169397333	/nfs/dbraw/zinc/39/73/33/169397333.db2.gz	GUJJODSZTFVQCJ-UHFFFAOYSA-N	0	0	194.215	0.657	10	30		ACEERN
O=CCS(=O)(=O)c1ccccc1	39190701	169397339	/nfs/dbraw/zinc/39/73/39/169397339.db2.gz	OXBYOJUOLORFIS-UHFFFAOYSA-N	0	0	184.216	0.659	10	30		ACEERN
O=CC[C@@H](O)C(F)(F)F	3163715	169397345	/nfs/dbraw/zinc/39/73/45/169397345.db2.gz	LMXQZMBVKYXFJJ-GSVOUGTGSA-N	0	0	142.076	0.499	10	30		ACEERN
O=CCOC[C@H]1CCCO1	43803655	169397351	/nfs/dbraw/zinc/39/73/51/169397351.db2.gz	UJMCIAMOEVPXOA-SSDOTTSWSA-N	0	0	144.170	0.381	10	30		ACEERN
O=CCOc1cccnc1	39051190	169397368	/nfs/dbraw/zinc/39/73/68/169397368.db2.gz	NLUXMPMNEDOPLE-UHFFFAOYSA-N	0	0	137.138	0.659	10	30		ACEERN
O=CCn1cnc2c(Cl)ncnc21	82385452	169397386	/nfs/dbraw/zinc/39/73/86/169397386.db2.gz	UWBBALHQIPZFOA-UHFFFAOYSA-N	0	0	196.597	0.679	10	30		ACEERN
O=CCc1ccncn1	39052528	169397390	/nfs/dbraw/zinc/39/73/90/169397390.db2.gz	LMQNJOUKPHWTCP-UHFFFAOYSA-N	0	0	122.127	0.218	10	30		ACEERN
O=CCc1nocc1[N+](=O)[O-]	39112962	169397405	/nfs/dbraw/zinc/39/74/05/169397405.db2.gz	FGGWZPBGSNRTJB-UHFFFAOYSA-N	0	0	156.097	0.324	10	30		ACEERN
O=CCc1ccc[n+]([O-])c1	39050906	169397420	/nfs/dbraw/zinc/39/74/20/169397420.db2.gz	VCCQCYLXJKAQOK-UHFFFAOYSA-N	0	0	137.138	0.061	10	30		ACEERN
O=CCSc1nncs1	43803967	169397449	/nfs/dbraw/zinc/39/74/49/169397449.db2.gz	GMDDBXVAUKRNEN-UHFFFAOYSA-N	0	0	160.223	0.829	10	30		ACEERN
O=CCn1ncc(=O)c2ccccc21	50130762	169397450	/nfs/dbraw/zinc/39/74/50/169397450.db2.gz	MQAHPNNQNARPQQ-UHFFFAOYSA-N	0	0	188.186	0.595	10	30		ACEERN
O=CCOC[C@H]1CCOC1	43803848	169397467	/nfs/dbraw/zinc/39/74/67/169397467.db2.gz	JMFZBNJIOPRVGB-ZETCQYMHSA-N	0	0	144.170	0.238	10	30		ACEERN
O=CCOC[C@@H]1CCOC1	43803844	169397502	/nfs/dbraw/zinc/39/75/02/169397502.db2.gz	JMFZBNJIOPRVGB-SSDOTTSWSA-N	0	0	144.170	0.238	10	30		ACEERN
O=CCn1cnc2ccccc2c1=O	50129751	169397535	/nfs/dbraw/zinc/39/75/35/169397535.db2.gz	GWYVJJBDVULXIN-UHFFFAOYSA-N	0	0	188.186	0.595	10	30		ACEERN
O=CCOCc1ccco1	50159389	169397569	/nfs/dbraw/zinc/39/75/69/169397569.db2.gz	DIVBEEMMLNVFFU-UHFFFAOYSA-N	0	0	140.138	0.995	10	30		ACEERN
O=CCc1ccc2nonc2c1	146157277	169397578	/nfs/dbraw/zinc/39/75/78/169397578.db2.gz	VHAIJULIGNWLAS-UHFFFAOYSA-N	0	0	162.148	0.964	10	30		ACEERN
O=CCOC[C@@H]1CCCO1	43803657	169397580	/nfs/dbraw/zinc/39/75/80/169397580.db2.gz	UJMCIAMOEVPXOA-ZETCQYMHSA-N	0	0	144.170	0.381	10	30		ACEERN
O=CCn1nnc(-c2ccco2)n1	50131102	169397586	/nfs/dbraw/zinc/39/75/86/169397586.db2.gz	HMVXVPHUZILFRS-UHFFFAOYSA-N	0	0	178.151	0.132	10	30		ACEERN
O=CCn1ccccc1=O	39078303	169397592	/nfs/dbraw/zinc/39/75/92/169397592.db2.gz	PBOPSXSISURQPV-UHFFFAOYSA-N	0	0	137.138	0.047	10	30		ACEERN
O=CCn1nnc(-c2ccccc2)n1	50127515	169397596	/nfs/dbraw/zinc/39/75/96/169397596.db2.gz	FBWHTAXUPBQUIY-UHFFFAOYSA-N	0	0	188.190	0.539	10	30		ACEERN
O=CCSc1nc2cncnc2[nH]1	82387459	169397613	/nfs/dbraw/zinc/39/76/13/169397613.db2.gz	QPLGMOMQWSODMI-UHFFFAOYSA-N	0	0	194.219	0.644	10	30		ACEERN
O=CCn1nnc2ccccc21	50129865	169397621	/nfs/dbraw/zinc/39/76/21/169397621.db2.gz	PNGQNPZEPVYVMY-UHFFFAOYSA-N	0	0	161.164	0.630	10	30		ACEERN
O=CCc1ncc[nH]1	39132608	169397623	/nfs/dbraw/zinc/39/76/23/169397623.db2.gz	TYGUZEZZRWHAJW-UHFFFAOYSA-N	0	0	110.116	0.151	10	30		ACEERN
O=CN/C=C1/C=CC=CC1=O	39059146	169397639	/nfs/dbraw/zinc/39/76/39/169397639.db2.gz	UVJIGSUPRVCQTK-ALCCZGGFSA-N	0	0	149.149	0.311	10	30		ACEERN
O=CCc1cccc(CO)c1	39061952	169397646	/nfs/dbraw/zinc/39/76/46/169397646.db2.gz	YOXQUFXICPQFSW-UHFFFAOYSA-N	0	0	150.177	0.920	10	30		ACEERN
O=CCc1c[nH]c(=S)[nH]c1=O	211632254	169397655	/nfs/dbraw/zinc/39/76/55/169397655.db2.gz	QLCPEOVRDFYWJL-UHFFFAOYSA-N	0	0	170.193	0.174	10	30		ACEERN
O=CCn1cnc2cncnc21	79427126	169397664	/nfs/dbraw/zinc/39/76/64/169397664.db2.gz	MIUPDPAMJCSVND-UHFFFAOYSA-N	0	0	162.152	0.025	10	30		ACEERN
O=CCc1cnccn1	69049390	169397675	/nfs/dbraw/zinc/39/76/75/169397675.db2.gz	XRQPKSMCHXAJGB-UHFFFAOYSA-N	0	0	122.127	0.218	10	30		ACEERN
O=CC[C@@H]1CCO1	198677726	169397679	/nfs/dbraw/zinc/39/76/79/169397679.db2.gz	VRKBXGVCHFUJEU-RXMQYKEDSA-N	0	0	100.117	0.364	10	30		ACEERN
O=CCc1cncn1C1CC1	17994604	169397682	/nfs/dbraw/zinc/39/76/82/169397682.db2.gz	QQJVLUNPQIGWID-UHFFFAOYSA-N	0	0	150.181	0.959	10	30		ACEERN
O=CCn1ncc2ccccc2c1=O	50127711	169397689	/nfs/dbraw/zinc/39/76/89/169397689.db2.gz	PKPWPQHWWXUIEL-UHFFFAOYSA-N	0	0	188.186	0.595	10	30		ACEERN
O=CCOc1ccc2c(c1)OCO2	11584270	169397700	/nfs/dbraw/zinc/39/77/00/169397700.db2.gz	BECRBVGIXUJKLB-UHFFFAOYSA-N	0	0	180.159	0.993	10	30		ACEERN
O=CCOc1cccc(CO)c1	43803860	169397709	/nfs/dbraw/zinc/39/77/09/169397709.db2.gz	XCENYSWWWCMSCU-UHFFFAOYSA-N	0	0	166.176	0.757	10	30		ACEERN
O=CC[C@H]1CCO1	198677744	169397735	/nfs/dbraw/zinc/39/77/35/169397735.db2.gz	VRKBXGVCHFUJEU-YFKPBYRVSA-N	0	0	100.117	0.364	10	30		ACEERN
O=CCn1cnc2sccc2c1=O	50127957	169397740	/nfs/dbraw/zinc/39/77/40/169397740.db2.gz	KLMAFTMMMMSWNI-UHFFFAOYSA-N	0	0	194.215	0.657	10	30		ACEERN
O=CC[C@H]1CCS(=O)(=O)C1	20269141	169397749	/nfs/dbraw/zinc/39/77/49/169397749.db2.gz	ZDJSXXANZURSHA-LURJTMIESA-N	0	0	162.210	0.010	10	30		ACEERN
O=CCSc1nccc(=O)[nH]1	43803866	169397751	/nfs/dbraw/zinc/39/77/51/169397751.db2.gz	DIKRBODODKDRHZ-UHFFFAOYSA-N	0	0	170.193	0.473	10	30		ACEERN
O=CCOC[C@H]1CCCCO1	43803694	169397753	/nfs/dbraw/zinc/39/77/53/169397753.db2.gz	KQYNIXGLQPLDGS-MRVPVSSYSA-N	0	0	158.197	0.771	10	30		ACEERN
O=CCc1ccc([N+](=O)[O-])o1	34276860	169397780	/nfs/dbraw/zinc/39/77/80/169397780.db2.gz	MEQFWSZWDZRAEM-UHFFFAOYSA-N	0	0	155.109	0.929	10	30		ACEERN
O=CC[C@@H]1CCC(=O)C1	38995473	169397787	/nfs/dbraw/zinc/39/77/87/169397787.db2.gz	YDCUQMSVRRIWKL-LURJTMIESA-N	0	0	126.155	0.945	10	30		ACEERN
O=CCn1cnc2c(=S)[nH]cnc21	82387458	169397830	/nfs/dbraw/zinc/39/78/30/169397830.db2.gz	HUMAMYKPKPMIRF-UHFFFAOYSA-N	0	0	194.219	0.688	10	30		ACEERN
O=CCc1ncc(Cl)cn1	95757311	169397838	/nfs/dbraw/zinc/39/78/38/169397838.db2.gz	JCZHOXMYSSGVTG-UHFFFAOYSA-N	0	0	156.572	0.871	10	30		ACEERN
O=CCO[C@H]1CCCO1	82411084	169397841	/nfs/dbraw/zinc/39/78/41/169397841.db2.gz	AIAGCRYXKHHTRL-LURJTMIESA-N	0	0	130.143	0.338	10	30		ACEERN
O=CC[C@H]1CCC(=O)C1	34448108	169397863	/nfs/dbraw/zinc/39/78/63/169397863.db2.gz	YDCUQMSVRRIWKL-ZCFIWIBFSA-N	0	0	126.155	0.945	10	30		ACEERN
O=CCSc1nnnn1C1CC1	43803954	169397865	/nfs/dbraw/zinc/39/78/65/169397865.db2.gz	GVGAXLGVMUQMLJ-UHFFFAOYSA-N	0	0	184.224	0.299	10	30		ACEERN
O=CCO[C@@H]1CCCO1	82411085	169397876	/nfs/dbraw/zinc/39/78/76/169397876.db2.gz	AIAGCRYXKHHTRL-ZCFIWIBFSA-N	0	0	130.143	0.338	10	30		ACEERN
O=CCSc1ncnc2[nH]cnc12	51036752	169397883	/nfs/dbraw/zinc/39/78/83/169397883.db2.gz	LXHAMHMKPHQOPO-UHFFFAOYSA-N	0	0	194.219	0.644	10	30		ACEERN
O=CCc1c[nH]cn1	12496212	169397888	/nfs/dbraw/zinc/39/78/88/169397888.db2.gz	MQSRGWNVEZRLDK-UHFFFAOYSA-N	0	0	110.116	0.151	10	30	endogenous,in-man	ACEERN
O=CC[C@H]1COCCC12OCCO2	112947472	169397908	/nfs/dbraw/zinc/39/79/08/169397908.db2.gz	SHXQNCRKUIRWAH-QMMMGPOBSA-N	0	0	186.207	0.355	10	30		ACEERN
O=CCOc1ccc(O)cc1	75539340	169397933	/nfs/dbraw/zinc/39/79/33/169397933.db2.gz	HVHOKWZWUNDSAI-UHFFFAOYSA-N	0	0	152.149	0.970	10	30		ACEERN
O=CCn1cccc1	82411868	169397937	/nfs/dbraw/zinc/39/79/37/169397937.db2.gz	IHYJJJNENYQKBX-UHFFFAOYSA-N	0	0	109.128	0.687	10	30		ACEERN
O=CCSCC=O	39269053	169397944	/nfs/dbraw/zinc/39/79/44/169397944.db2.gz	PFAIEDVUJBHXJQ-UHFFFAOYSA-N	0	0	118.157	0.117	10	30		ACEERN
O=CC[C@@H]1COCCC12OCCO2	112947469	169397949	/nfs/dbraw/zinc/39/79/49/169397949.db2.gz	SHXQNCRKUIRWAH-MRVPVSSYSA-N	0	0	186.207	0.355	10	30		ACEERN
O=CCn1cc(Cl)c([N+](=O)[O-])n1	2537477	169397962	/nfs/dbraw/zinc/39/79/62/169397962.db2.gz	VFHCDBNTLFGUCF-UHFFFAOYSA-N	0	0	189.558	0.644	10	30		ACEERN
O=CCSc1nc[nH]n1	43803913	169397979	/nfs/dbraw/zinc/39/79/79/169397979.db2.gz	HXIKIOGSZMRSBI-UHFFFAOYSA-N	0	0	143.171	0.096	10	30		ACEERN
O=CCc1ncco1	95756847	169397989	/nfs/dbraw/zinc/39/79/89/169397989.db2.gz	LRKUSSBYLTVCOI-UHFFFAOYSA-N	0	0	111.100	0.416	10	30		ACEERN
O=CCn1c(=O)cnc2ccccc21	50129226	169397996	/nfs/dbraw/zinc/39/79/96/169397996.db2.gz	JFYJIKXWNKRTKD-UHFFFAOYSA-N	0	0	188.186	0.595	10	30		ACEERN
O=CCOc1ccncc1	39051189	169398029	/nfs/dbraw/zinc/39/80/29/169398029.db2.gz	RLVRTSLXNUFGAM-UHFFFAOYSA-N	0	0	137.138	0.659	10	30		ACEERN
O=CC[C@@H]1CCS(=O)(=O)C1	20269140	169398045	/nfs/dbraw/zinc/39/80/45/169398045.db2.gz	ZDJSXXANZURSHA-ZCFIWIBFSA-N	0	0	162.210	0.010	10	30		ACEERN
O=CC[C@H](O)C(F)(F)F	3163713	169398049	/nfs/dbraw/zinc/39/80/49/169398049.db2.gz	LMXQZMBVKYXFJJ-VKHMYHEASA-N	0	0	142.076	0.499	10	30		ACEERN
O=CCSc1ncccn1	43803972	169398094	/nfs/dbraw/zinc/39/80/94/169398094.db2.gz	IJKTXFWZHHENSX-UHFFFAOYSA-N	0	0	154.194	0.768	10	30		ACEERN
O=CCOc1cccnc1[N+](=O)[O-]	50161155	169398098	/nfs/dbraw/zinc/39/80/98/169398098.db2.gz	SPLMOLRCCDHUOI-UHFFFAOYSA-N	0	0	182.135	0.568	10	30		ACEERN
O=CN1CCC(S)CC1	39061523	169398253	/nfs/dbraw/zinc/39/82/53/169398253.db2.gz	RRWMCRVMZVWCJN-UHFFFAOYSA-N	0	0	145.227	0.537	10	30		ACEERN
O=CN1CC[C@H](S)C1	39077912	169398390	/nfs/dbraw/zinc/39/83/90/169398390.db2.gz	UZTVLNLSJFWCLG-YFKPBYRVSA-N	0	0	131.200	0.147	10	30		ACEERN
O=CNC(=O)[C@H](C=O)c1ccccc1	105600311	169398519	/nfs/dbraw/zinc/39/85/19/169398519.db2.gz	WWMIQVDWFHZWEX-SECBINFHSA-N	0	0	191.186	0.242	10	30		ACEERN
O=CN1CC(CS)C1	39077890	169398579	/nfs/dbraw/zinc/39/85/79/169398579.db2.gz	DMYPZOSHZBLENF-UHFFFAOYSA-N	0	0	131.200	0.004	10	30		ACEERN
O=CN1CCC[C@@H]1CS	39061521	169398744	/nfs/dbraw/zinc/39/87/44/169398744.db2.gz	ULNPSUHQOIKMKB-ZCFIWIBFSA-N	0	0	145.227	0.537	10	30		ACEERN
O=CN1CC[C@@H](S)C1	149203242	169398826	/nfs/dbraw/zinc/39/88/26/169398826.db2.gz	UZTVLNLSJFWCLG-RXMQYKEDSA-N	0	0	131.200	0.147	10	30		ACEERN
O=CNC(=O)[C@@H](C=O)c1ccccc1	105600314	169398831	/nfs/dbraw/zinc/39/88/31/169398831.db2.gz	WWMIQVDWFHZWEX-VIFPVBQESA-N	0	0	191.186	0.242	10	30		ACEERN
O=C[C@@H]1CC(=O)N2CCC[C@H]12	222662642	169399131	/nfs/dbraw/zinc/39/91/31/169399131.db2.gz	CAODCSLILPTPER-NKWVEPMBSA-N	0	0	153.181	0.196	10	30		ACEERN
O=C[C@@H](O)c1ccc(O)c(O)c1	895795	169399211	/nfs/dbraw/zinc/39/92/11/169399211.db2.gz	YUGMCLJIWGEKCK-MRVPVSSYSA-N	0	0	168.148	0.330	10	30	endogenous,in-man	ACEERN
O=C[C@@H](O)C(F)(F)F	34172146	169399220	/nfs/dbraw/zinc/39/92/20/169399220.db2.gz	VEHPBCFRFOQIHD-UWTATZPHSA-N	0	0	128.049	0.109	10	30		ACEERN
O=C[C@@H](O)c1cccs1	34593557	169399247	/nfs/dbraw/zinc/39/92/47/169399247.db2.gz	QTLUKPVKYDDYQK-RXMQYKEDSA-N	0	0	142.179	0.980	10	30		ACEERN
O=C[C@@H](O)c1ccc(O)cc1	13542649	169399449	/nfs/dbraw/zinc/39/94/49/169399449.db2.gz	WJRLMCGKCQWDHQ-MRVPVSSYSA-N	0	0	152.149	0.625	10	30		ACEERN
O=C[C@@H](O)c1ccccc1	100495574	169399489	/nfs/dbraw/zinc/39/94/89/169399489.db2.gz	JCISRQNKHZNVHJ-MRVPVSSYSA-N	0	0	136.150	0.919	10	30		ACEERN
O=C[C@@H](O)c1ccco1	84990650	169399515	/nfs/dbraw/zinc/39/95/15/169399515.db2.gz	JWNBMUUWABTQBN-RXMQYKEDSA-N	0	0	126.111	0.512	10	30		ACEERN
O=C[C@@H]1CC=CC[C@H]1[N+](=O)[O-]	39062744	169399533	/nfs/dbraw/zinc/39/95/33/169399533.db2.gz	QYBPGTZTEGXGQO-NKWVEPMBSA-N	0	0	155.153	0.797	10	30		ACEERN
O=C[C@@H]1CC(=O)N2CCC[C@@H]12	39062448	169399541	/nfs/dbraw/zinc/39/95/41/169399541.db2.gz	CAODCSLILPTPER-BQBZGAKWSA-N	0	0	153.181	0.196	10	30		ACEERN
O=C[C@@H](CO)OCc1ccccc1	34622116	169399655	/nfs/dbraw/zinc/39/96/55/169399655.db2.gz	JDNBRBUDLGGLQH-JTQLQIEISA-N	0	0	180.203	0.763	10	30		ACEERN
O=C[C@@H]1CC=CC(=O)O1	34203524	169399680	/nfs/dbraw/zinc/39/96/80/169399680.db2.gz	QGABYYIIFHWNLO-YFKPBYRVSA-N	0	0	126.111	0.057	10	30		ACEERN
O=C[C@@H](O)c1ccccn1	39051034	169399766	/nfs/dbraw/zinc/39/97/66/169399766.db2.gz	LRGNMPGGCULVJX-SSDOTTSWSA-N	0	0	137.138	0.314	10	30		ACEERN
O=C[C@@H]1CCC(=O)C1	75518280	169399949	/nfs/dbraw/zinc/39/99/49/169399949.db2.gz	UMXABFSMEDUYTK-RXMQYKEDSA-N	0	0	112.128	0.555	10	30		ACEERN
O=C[C@@H]1COCC[C@H]1N1CCCC1=O	82385225	169399960	/nfs/dbraw/zinc/39/99/60/169399960.db2.gz	QSTQJWVMDBQENH-RKDXNWHRSA-N	0	0	197.234	0.213	10	30		ACEERN
O=C[C@@H]1CCCC[C@@H]1CO	39061084	169399975	/nfs/dbraw/zinc/39/99/75/169399975.db2.gz	PGBTZZUJBOBIHB-JGVFFNPUSA-N	0	0	142.198	0.984	10	30		ACEERN
O=C[C@H]1CON2CCC[C@H]12	39067774	169401003	/nfs/dbraw/zinc/40/10/03/169401003.db2.gz	QNLHRENFQJTOCS-NKWVEPMBSA-N	0	0	141.170	0.211	10	30		ACEERN
O=C[C@H]1C[C@H](O)CN1c1ccccc1	39294444	169401207	/nfs/dbraw/zinc/40/12/07/169401207.db2.gz	PEKFESJBNWPVMZ-MNOVXSKESA-N	0	0	191.230	0.825	10	30		ACEERN
O=C[C@]12C=CC=C[C@H]1O2	196131519	169401217	/nfs/dbraw/zinc/40/12/17/169401217.db2.gz	GWCJDSTYGLSKOH-RNFRBKRXSA-N	0	0	122.123	0.449	10	30		ACEERN
O=C[C@H]1CC=CC(=O)O1	34203525	169401266	/nfs/dbraw/zinc/40/12/66/169401266.db2.gz	QGABYYIIFHWNLO-RXMQYKEDSA-N	0	0	126.111	0.057	10	30		ACEERN
O=C[C@H]1CCC=C2OCO[C@H]21	39062554	169401312	/nfs/dbraw/zinc/40/13/12/169401312.db2.gz	BVFVTVUTZZPOOH-SVRRBLITSA-N	0	0	154.165	0.852	10	30		ACEERN
O=C[C@H]1CCN2C(=O)CC[C@H]12	39062475	169401473	/nfs/dbraw/zinc/40/14/73/169401473.db2.gz	QUNHXAQCYHKALK-RNFRBKRXSA-N	0	0	153.181	0.196	10	30		ACEERN
O=C[C@H]1CC(=O)N2CCC[C@@H]12	222662716	169401510	/nfs/dbraw/zinc/40/15/10/169401510.db2.gz	CAODCSLILPTPER-RQJHMYQMSA-N	0	0	153.181	0.196	10	30		ACEERN
O=C[C@H]1NCCc2c(O)ccc(O)c21	75799173	169401540	/nfs/dbraw/zinc/40/15/40/169401540.db2.gz	JAHGANWTXBRTSH-SSDOTTSWSA-N	0	0	193.202	0.484	10	30		ACEERN
O=C[C@H]1CCCC12OCCO2	34310306	169401584	/nfs/dbraw/zinc/40/15/84/169401584.db2.gz	CLAHYLYHCVDQIG-SSDOTTSWSA-N	0	0	156.181	0.729	10	30		ACEERN
O=C[C@H]1C[C@@]12CCOC2=O	39060649	169401698	/nfs/dbraw/zinc/40/16/98/169401698.db2.gz	XPAFOKLETFZAQS-VDTYLAMSSA-N	0	0	140.138	0.139	10	30		ACEERN
O=C[C@H]1C[C@H]2CCCCN2O1	39062773	169401724	/nfs/dbraw/zinc/40/17/24/169401724.db2.gz	VDZGIIOVACLOED-HTQZYQBOSA-N	0	0	155.197	0.744	10	30		ACEERN
O=Cc1ccc2c(n1)C(=O)C=CC2=O	33961624	169405136	/nfs/dbraw/zinc/40/51/36/169405136.db2.gz	KSYSTJQRGVQJBL-UHFFFAOYSA-N	0	0	187.154	0.829	10	30		ACEERN
O=[N+]([O-])c1ccc(/C=N/CCO)o1	2006895	169413213	/nfs/dbraw/zinc/41/32/13/169413213.db2.gz	ZYPBOGIEVIGGCO-VMPITWQZSA-N	0	0	184.151	0.599	10	30		ACEERN
O=c1ccccn1C[C@@H]1CO1	19258976	169420375	/nfs/dbraw/zinc/42/03/75/169420375.db2.gz	USIISDUNXIIQCL-SSDOTTSWSA-N	0	0	151.165	0.247	10	30		ACEERN
OCC#Cc1ccc2c(c1)OCCO2	37470628	169423103	/nfs/dbraw/zinc/42/31/03/169423103.db2.gz	SEBUGCFXOVGQQY-UHFFFAOYSA-N	0	0	190.198	0.802	10	30		ACEERN
OCC#Cc1ccsc1CO	43682934	169423190	/nfs/dbraw/zinc/42/31/90/169423190.db2.gz	PTOBRORSYPZWTN-UHFFFAOYSA-N	0	0	168.217	0.584	10	30		ACEERN
OCC#CCCO[C@H]1CCCCO1	116961758	169423283	/nfs/dbraw/zinc/42/32/83/169423283.db2.gz	KFJFUCUVVHTXHH-SNVBAGLBSA-N	0	0	184.235	0.915	10	30		ACEERN
OCC#Cc1csc(CO)c1	43699292	169423299	/nfs/dbraw/zinc/42/32/99/169423299.db2.gz	NDMKCJGLZIRTEX-UHFFFAOYSA-N	0	0	168.217	0.584	10	30		ACEERN
OCC#Cc1cc(CO)ccc1F	49621770	169423346	/nfs/dbraw/zinc/42/33/46/169423346.db2.gz	POWNTROMMHOSDF-UHFFFAOYSA-N	0	0	180.178	0.662	10	30		ACEERN
OCC#Cc1ccc(CO)cc1	49621762	169423482	/nfs/dbraw/zinc/42/34/82/169423482.db2.gz	SANOREYFYXJYMZ-UHFFFAOYSA-N	0	0	162.188	0.523	10	30		ACEERN
OCC#C[C@@H]1CCCCO1	39049579	169423509	/nfs/dbraw/zinc/42/35/09/169423509.db2.gz	CSLHWDCEROTFOX-QMMMGPOBSA-N	0	0	140.182	0.551	10	30		ACEERN
OCCC#Cc1csc(CO)c1	43699294	169424889	/nfs/dbraw/zinc/42/48/89/169424889.db2.gz	LAUUCZYKFYFLCX-UHFFFAOYSA-N	0	0	182.244	0.974	10	30		ACEERN
OCCC#Cc1cccnc1F	36448035	169424949	/nfs/dbraw/zinc/42/49/49/169424949.db2.gz	QQJLIUFUQNJBPU-UHFFFAOYSA-N	0	0	165.167	0.955	10	30		ACEERN
OCCC#Cc1ccccc1CO	34745303	169425281	/nfs/dbraw/zinc/42/52/81/169425281.db2.gz	LGPPCZMFRMZWAY-UHFFFAOYSA-N	0	0	176.215	0.913	10	30		ACEERN
OCCN/N=C/c1ccco1	76262047	169426342	/nfs/dbraw/zinc/42/63/42/169426342.db2.gz	DVSQRPCOVQZDGS-RMKNXTFCSA-N	0	0	154.169	0.195	10	30		ACEERN
OC[C@@H]1O[C@@H]1C#CBr	205216832	169433103	/nfs/dbraw/zinc/43/31/03/169433103.db2.gz	LLXIAOKGFRMHSS-UHNVWZDZSA-N	0	0	176.997	0.102	10	30		ACEERN
OC[C@H]1O[C@@H]1C#CBr	205216817	169436844	/nfs/dbraw/zinc/43/68/44/169436844.db2.gz	LLXIAOKGFRMHSS-RFZPGFLSSA-N	0	0	176.997	0.102	10	30		ACEERN
O[C@@H]1CCC[C@@H]1S	4430175	169445338	/nfs/dbraw/zinc/44/53/38/169445338.db2.gz	BSQRYKFTXPXVIK-UHNVWZDZSA-N	0	0	118.201	0.830	10	30		ACEERN
S=C1C[C@@H](S)CN1	59681089	169461584	/nfs/dbraw/zinc/46/15/84/169461584.db2.gz	LYIQZIIFYCXESX-GSVOUGTGSA-N	0	0	133.241	0.606	10	30		ACEERN
SCc1ccncn1	33905983	169463351	/nfs/dbraw/zinc/46/33/51/169463351.db2.gz	YZEMUDOZDCYPLU-UHFFFAOYSA-N	0	0	126.184	0.906	10	30		ACEERN
SCc1nnc2n1CCC2	72416251	169463535	/nfs/dbraw/zinc/46/35/35/169463535.db2.gz	CVTYGZZWAYTLAD-UHFFFAOYSA-N	0	0	155.226	0.654	10	30		ACEERN
C=C(C#N)N1CCCC1	84425897	169468201	/nfs/dbraw/zinc/46/82/01/169468201.db2.gz	LHVLOCLXLUFPIG-UHFFFAOYSA-N	0	0	122.171	0.591	10	30		ACEERN
[N-]=[N+]=NC1=NC=NC1C(N)=O	16952133	169469118	/nfs/dbraw/zinc/46/91/18/169469118.db2.gz	XIPAELQLTNFFPJ-UHFFFAOYSA-N	0	0	152.117	0.450	10	30		ACEERN
c1ncc(C[C@@H]2CO2)cn1	18859232	169489740	/nfs/dbraw/zinc/48/97/40/169489740.db2.gz	NIWVKJMXTCDPMQ-SSDOTTSWSA-N	0	0	136.154	0.418	10	30		ACEERN
O=C1C=C(F)C(=O)C(F)=C1	139496787	343994774	/nfs/dbraw/zinc/99/47/74/343994774.db2.gz	JTRRSYRDRYQMQO-UHFFFAOYSA-N	0	0	144.076	0.845	10	30		ACEERN
C=C(C)COCCNC=O	139780620	343996463	/nfs/dbraw/zinc/99/64/63/343996463.db2.gz	HUSNUOPEFBVWRD-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
OC/C=C/C#CBr	138504834	343989365	/nfs/dbraw/zinc/98/93/65/343989365.db2.gz	OTKVOVFXMSWQFV-HNQUOIGGSA-N	0	0	160.998	0.891	10	30		ACEERN
C[C@H](O)CC#CC#CC[C@@H](C)O	138880110	343991001	/nfs/dbraw/zinc/99/10/01/343991001.db2.gz	UYXWWHBGXDHVNP-AOOOYVTPSA-N	0	0	166.220	0.535	10	30		ACEERN
CCc1cc(C#N)ncn1	140905622	344002636	/nfs/dbraw/zinc/00/26/36/344002636.db2.gz	UQNNDCHIYXRFPM-UHFFFAOYSA-N	0	0	133.154	0.911	10	30		ACEERN
CCC(=O)N(O)CC	140956997	344002696	/nfs/dbraw/zinc/00/26/96/344002696.db2.gz	KTWPQEJZOSRFTM-UHFFFAOYSA-N	0	0	117.148	0.634	10	30		ACEERN
CC#CCCC(=O)OC	142916307	344015951	/nfs/dbraw/zinc/01/59/51/344015951.db2.gz	SWTIICOARBHNPS-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
O=CCOc1ccc(OCC=O)cc1	145217453	344031719	/nfs/dbraw/zinc/03/17/19/344031719.db2.gz	FMGNNEMPSLSNPH-UHFFFAOYSA-N	0	0	194.186	0.842	10	30		ACEERN
C=CCN1C(=O)N[C@H](C)C1=O	143649163	344020824	/nfs/dbraw/zinc/02/08/24/344020824.db2.gz	PEXZDRCZJDRFJC-RXMQYKEDSA-N	0	0	154.169	0.113	10	30		ACEERN
CNC(C)=CC(=O)C=C(C)NC	143626171	344020828	/nfs/dbraw/zinc/02/08/28/344020828.db2.gz	QZEZREULZSBVFQ-KQQUZDAGSA-N	0	0	168.240	0.802	10	30		ACEERN
C=CC[C@@](N)(C=C)C(=O)OC	144032529	344023868	/nfs/dbraw/zinc/02/38/68/344023868.db2.gz	XNPGEFPQHFWENW-QMMMGPOBSA-N	0	0	155.197	0.619	10	30		ACEERN
O=C(NO)c1cc[nH]c1	144317881	344026054	/nfs/dbraw/zinc/02/60/54/344026054.db2.gz	UAJXREDTAYIWIL-UHFFFAOYSA-N	0	0	126.115	0.134	10	30		ACEERN
O=CCC1CCS(=O)(=O)CC1	146182173	344039312	/nfs/dbraw/zinc/03/93/12/344039312.db2.gz	RRJWWQBFLWUZNX-UHFFFAOYSA-N	0	0	176.237	0.400	10	30		ACEERN
CC1(C)COC(C=O)OC1	116617577	170995090	/nfs/dbraw/zinc/99/50/90/170995090.db2.gz	MOIRUADWXSWMQT-UHFFFAOYSA-N	0	0	144.170	0.584	10	30		ACEERN
N#C[C@H](Cc1ccncc1)C(N)=O	420067	170995671	/nfs/dbraw/zinc/99/56/71/170995671.db2.gz	ZIHPNZXJYBTGSN-QMMMGPOBSA-N	0	0	175.191	0.249	10	30		ACEERN
CC1(C)COC(=O)[C@@]12CO2	1409895	170996675	/nfs/dbraw/zinc/99/66/75/170996675.db2.gz	VFYKWTYHWRBWFQ-ZETCQYMHSA-N	0	0	142.154	0.338	10	30		ACEERN
O=C1C=Cc2ncccc2C1=O	1717563	171001226	/nfs/dbraw/zinc/00/12/26/171001226.db2.gz	YLSMOFSAPNMDOC-UHFFFAOYSA-N	0	0	159.144	0.860	10	30		ACEERN
N#Cc1ccc2nc(N)nc(N)c2c1	1722587	171001967	/nfs/dbraw/zinc/00/19/67/171001967.db2.gz	FGNJZOQLZLEBME-UHFFFAOYSA-N	0	0	185.190	0.666	10	30		ACEERN
CC(=O)Nc1c(C#N)c(C#N)nn1C	1725264	171002126	/nfs/dbraw/zinc/00/21/26/171002126.db2.gz	OCFVSCAOFNCCJF-UHFFFAOYSA-N	0	0	189.178	0.122	10	30		ACEERN
N#CCCF	1846600	171002979	/nfs/dbraw/zinc/00/29/79/171002979.db2.gz	UBAVIHIGWASOOU-UHFFFAOYSA-N	0	0	73.070	0.870	10	30		ACEERN
C=C(Br)CNC=O	2017050	171003670	/nfs/dbraw/zinc/00/36/70/171003670.db2.gz	HIMDUOONNQPZHJ-UHFFFAOYSA-N	0	0	164.002	0.641	10	30		ACEERN
N#CCCCNCCC#N	1854427	171003794	/nfs/dbraw/zinc/00/37/94/171003794.db2.gz	MQFCAEFMKAECPE-UHFFFAOYSA-N	0	0	137.186	0.793	10	30		ACEERN
C#CC(=O)/C=C/C	2019837	171003811	/nfs/dbraw/zinc/00/38/11/171003811.db2.gz	UCQNRUHGBZEFQY-HWKANZROSA-N	0	0	94.113	0.765	10	30		ACEERN
COC1=CC(=CNO)C=C(OC)C1=O	2037463	171004187	/nfs/dbraw/zinc/00/41/87/171004187.db2.gz	CYZKILGGEIXXEB-UHFFFAOYSA-N	0	0	197.190	0.492	10	30	in-vitro	ACEERN
C[C@@H]1CCOS(=O)(=O)O1	2037842	171004379	/nfs/dbraw/zinc/00/43/79/171004379.db2.gz	KLXMOOWASHTDLR-SCSAIBSYSA-N	0	0	152.171	0.057	10	30		ACEERN
C[C@H]1CCOS(=O)(=O)O1	2037841	171004405	/nfs/dbraw/zinc/00/44/05/171004405.db2.gz	KLXMOOWASHTDLR-BYPYZUCNSA-N	0	0	152.171	0.057	10	30		ACEERN
N#CCCP	2560453	171007410	/nfs/dbraw/zinc/00/74/10/171007410.db2.gz	LRQDMMVZKMBBQC-UHFFFAOYSA-N	0	0	87.062	0.775	10	30		ACEERN
N#Cc1c(O)cc(O)cc1O	2581330	171008214	/nfs/dbraw/zinc/00/82/14/171008214.db2.gz	SVXJEMXCYNAJJM-UHFFFAOYSA-N	0	0	151.121	0.675	10	30		ACEERN
CN1C(=O)/C(=N/N)c2ccccc21	3211464	171009385	/nfs/dbraw/zinc/00/93/85/171009385.db2.gz	WEJSLWMWNXETNI-DHZHZOJOSA-N	0	0	175.191	0.326	10	30		ACEERN
NC(=S)N/N=C/c1cscn1	3590488	171009545	/nfs/dbraw/zinc/00/95/45/171009545.db2.gz	BMTOTQRWSOXUBR-UNXLUWIOSA-N	0	0	186.265	0.310	10	30		ACEERN
CN1C(=O)C(=O)c2cc(C#N)ccc21	3590614	171009715	/nfs/dbraw/zinc/00/97/15/171009715.db2.gz	RZUCBLRAZSRUFM-UHFFFAOYSA-N	0	0	186.170	0.717	10	30		ACEERN
C[N+]1(C)CCCC[C@H]1C(=O)[O-]	4097501	171011430	/nfs/dbraw/zinc/01/14/30/171011430.db2.gz	XULZWQRXYTVUTE-ZETCQYMHSA-O	0	0	158.221	0.700	10	30	endogenous,in-man	ACEERN
c1cnc2c(c1)[C@@H]1O[C@@H]1[C@H]1O[C@@H]21	5162141	171015694	/nfs/dbraw/zinc/01/56/94/171015694.db2.gz	DLTXKFCMJDWKEV-JBDRJPRFSA-N	0	0	161.160	0.975	10	30		ACEERN
O=C1CC(=O)CC(CO)C1	5114060	171015774	/nfs/dbraw/zinc/01/57/74/171015774.db2.gz	ASGMVWAOYIUROV-YFKPBYRVSA-N	0	0	142.154	0.400	10	30		ACEERN
CC(=O)/C=C/[n+]1cccc([O-])c1	5283361	171016397	/nfs/dbraw/zinc/01/63/97/171016397.db2.gz	DLIKJSLZYMKBKZ-GQCTYLIASA-O	0	0	164.184	0.739	10	30		ACEERN
CS/C(=N/O)C(=O)N(C)C	5688677	171017572	/nfs/dbraw/zinc/01/75/72/171017572.db2.gz	KIDWGGCIROEJJW-GQCTYLIASA-N	0	0	162.214	0.225	10	30		ACEERN
CCCCCC(=O)N=C(N)N	5510707	171017702	/nfs/dbraw/zinc/01/77/02/171017702.db2.gz	DSLSNSBQZMOQQK-UHFFFAOYSA-N	0	0	157.217	0.367	10	30		ACEERN
C=C[C@@H]1OC(=O)O[C@H]1CO	5840875	171019091	/nfs/dbraw/zinc/01/90/91/171019091.db2.gz	YAGSRLHRUHYMRM-WHFBIAKZSA-N	0	0	144.126	0.069	10	30		ACEERN
O=C1C=C(CO)C(=O)c2ccccc21	6117079	171019723	/nfs/dbraw/zinc/01/97/23/171019723.db2.gz	UILUHPCHRFOCEL-UHFFFAOYSA-N	0	0	188.182	0.984	10	30		ACEERN
OCC/N=C/c1ccco1	6093480	171019854	/nfs/dbraw/zinc/01/98/54/171019854.db2.gz	UBIWQKPPTYOJSH-SOFGYWHQSA-N	0	0	139.154	0.691	10	30		ACEERN
CN1C(=O)C=C[C@@]1(F)C#N	38338331	171021076	/nfs/dbraw/zinc/02/10/76/171021076.db2.gz	LVXGFNBCNPJPKX-LURJTMIESA-N	0	0	140.117	0.204	10	30		ACEERN
N#Cc1c(N)cc(=S)[nH]c1N	38338454	171021534	/nfs/dbraw/zinc/02/15/34/171021534.db2.gz	HPQOEWKOIZQUSL-UHFFFAOYSA-N	0	0	166.209	0.780	10	30		ACEERN
N#Cc1ccc(OCCCO)c(N)c1	35675074	171021822	/nfs/dbraw/zinc/02/18/22/171021822.db2.gz	CKIBCZIGLALETC-UHFFFAOYSA-N	0	0	192.218	0.902	10	30		ACEERN
C/C=C/C(=O)NO	8637289	171022290	/nfs/dbraw/zinc/02/22/90/171022290.db2.gz	BZDKOUKSFMIFNT-NSCUHMNNSA-N	0	0	101.105	0.068	10	30		ACEERN
C#C/C=C/CCCO	8699989	171022298	/nfs/dbraw/zinc/02/22/98/171022298.db2.gz	HUHQDNTVTWPWFK-ONEGZZNKSA-N	0	0	110.156	0.948	10	30		ACEERN
C#CCCOCOC	36447729	171023088	/nfs/dbraw/zinc/02/30/88/171023088.db2.gz	NJFVWJUCZAGGGO-UHFFFAOYSA-N	0	0	114.144	0.630	10	30		ACEERN
CC#Cc1ccc(OC)nn1	36455740	171023251	/nfs/dbraw/zinc/02/32/51/171023251.db2.gz	MGWQXDYDZSNYEN-UHFFFAOYSA-N	0	0	148.165	0.857	10	30		ACEERN
Cn1nccc1CNCCC#N	36901291	171024025	/nfs/dbraw/zinc/02/40/25/171024025.db2.gz	CZQWJXAFKVNBNB-UHFFFAOYSA-N	0	0	164.212	0.423	10	30		ACEERN
[NH3+]C/C(=N\[O-])c1ccc2c(c1)OCO2	12357099	171024542	/nfs/dbraw/zinc/02/45/42/171024542.db2.gz	KVUKFJRNPHKYHF-YRNVUSSQSA-N	0	0	194.190	0.552	10	30		ACEERN
N#C[C@@H]1CC(=O)N(C[C@@H]2CCCO2)C1	11893885	171024920	/nfs/dbraw/zinc/02/49/20/171024920.db2.gz	FEHQGPHBKNCSQD-IUCAKERBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@@H]1CC(=O)N(C[C@H]2CCCO2)C1	11893892	171024941	/nfs/dbraw/zinc/02/49/41/171024941.db2.gz	FEHQGPHBKNCSQD-DTWKUNHWSA-N	0	0	194.234	0.537	10	30		ACEERN
[NH3+]C/C(=N\[O-])c1ccc(F)cc1	12357096	171024966	/nfs/dbraw/zinc/02/49/66/171024966.db2.gz	NOUGWGGCQSJNIR-DHZHZOJOSA-N	0	0	168.171	0.963	10	30		ACEERN
[NH3+]C/C(=N\[O-])c1ccccc1	12357093	171024992	/nfs/dbraw/zinc/02/49/92/171024992.db2.gz	DUUBUZSEBKJTJH-CSKARUKUSA-N	0	0	150.181	0.824	10	30		ACEERN
[N-]=[N+]=Nc1nonc1N	12558738	171026538	/nfs/dbraw/zinc/02/65/38/171026538.db2.gz	JUTTWGCEUFBVHW-UHFFFAOYSA-N	0	0	126.079	0.594	10	30		ACEERN
C=C[C@@H]1O[C@H](O)C=CC1=O	38362849	171026563	/nfs/dbraw/zinc/02/65/63/171026563.db2.gz	DOPQQIPMCNGZMM-BQBZGAKWSA-N	0	0	140.138	0.015	10	30		ACEERN
CCC=C=O	13552104	171028136	/nfs/dbraw/zinc/02/81/36/171028136.db2.gz	DBAMUTGXJAWDEA-UHFFFAOYSA-N	0	0	70.091	0.730	10	30		ACEERN
C=C(CN1CCOCC1)C(=O)OCC	15785417	171029765	/nfs/dbraw/zinc/02/97/65/171029765.db2.gz	LXXMMRWDJZFVME-UHFFFAOYSA-N	0	0	199.250	0.438	10	30		ACEERN
OCC/N=C/c1ccccc1O	16892093	171031280	/nfs/dbraw/zinc/03/12/80/171031280.db2.gz	PVOPOJUNKWJIBJ-JXMROGBWSA-N	0	0	165.192	0.803	10	30		ACEERN
CN1CCC/C1=N\C#N	17249226	171031842	/nfs/dbraw/zinc/03/18/42/171031842.db2.gz	JLOFNSGMKXFDDU-SOFGYWHQSA-N	0	0	123.159	0.592	10	30		ACEERN
NC1=CC(=O)c2cccnc2C1=O	17748240	171031926	/nfs/dbraw/zinc/03/19/26/171031926.db2.gz	QHJBNEFEIDZZCN-UHFFFAOYSA-N	0	0	174.159	0.303	10	30		ACEERN
CC(C)(C)[C@@H](C#N)NCCO	18685530	171032821	/nfs/dbraw/zinc/03/28/21/171032821.db2.gz	VHKOMHDNMNCVLK-SSDOTTSWSA-N	0	0	156.229	0.507	10	30		ACEERN
N#C[C@@H](C1CC1)n1cnnc1	19058355	171033015	/nfs/dbraw/zinc/03/30/15/171033015.db2.gz	GVNUJUOOBVPWPU-ZETCQYMHSA-N	0	0	148.169	0.753	10	30		ACEERN
N#C[C@@H](N)c1ccc(O)cc1	19255156	171033459	/nfs/dbraw/zinc/03/34/59/171033459.db2.gz	QSSYVADFJBTNKY-MRVPVSSYSA-N	0	0	148.165	0.916	10	30		ACEERN
N#C[C@H](N)c1cccc(O)c1	19255175	171033462	/nfs/dbraw/zinc/03/34/62/171033462.db2.gz	ZBNZSUFWSZOXCU-QMMMGPOBSA-N	0	0	148.165	0.916	10	30		ACEERN
Cn1nccc1C[C@H]1CO1	19141517	171033494	/nfs/dbraw/zinc/03/34/94/171033494.db2.gz	UQLFNJODNKIUBI-ZETCQYMHSA-N	0	0	138.170	0.361	10	30		ACEERN
Cn1nccc1C[C@@H]1CO1	19141514	171033579	/nfs/dbraw/zinc/03/35/79/171033579.db2.gz	UQLFNJODNKIUBI-SSDOTTSWSA-N	0	0	138.170	0.361	10	30		ACEERN
N#C[C@H](N)c1ccc(O)cc1	19255154	171033641	/nfs/dbraw/zinc/03/36/41/171033641.db2.gz	QSSYVADFJBTNKY-QMMMGPOBSA-N	0	0	148.165	0.916	10	30		ACEERN
N#C[C@@H](N)c1cccc(O)c1	19255177	171033683	/nfs/dbraw/zinc/03/36/83/171033683.db2.gz	ZBNZSUFWSZOXCU-MRVPVSSYSA-N	0	0	148.165	0.916	10	30		ACEERN
N#CCCCN(CC#N)CC#N	19503924	171034035	/nfs/dbraw/zinc/03/40/35/171034035.db2.gz	BNVHMPANIBQRGN-UHFFFAOYSA-N	0	0	162.196	0.639	10	30		ACEERN
COCC(=O)N1CCC(=NO)CC1	19436710	171034065	/nfs/dbraw/zinc/03/40/65/171034065.db2.gz	AEAPCCAQNYRKFB-UHFFFAOYSA-N	0	0	186.211	0.085	10	30		ACEERN
O=c1oc2ccccc2n1C[C@@H]1CO1	19390543	171034091	/nfs/dbraw/zinc/03/40/91/171034091.db2.gz	YJFUTDKOJIGDAW-SSDOTTSWSA-N	0	0	191.186	0.993	10	30		ACEERN
O=c1oc2ccccc2n1C[C@H]1CO1	19390546	171034318	/nfs/dbraw/zinc/03/43/18/171034318.db2.gz	YJFUTDKOJIGDAW-ZETCQYMHSA-N	0	0	191.186	0.993	10	30		ACEERN
N#CCCN1CCC[C@@H](C(N)=O)C1	19513299	171034889	/nfs/dbraw/zinc/03/48/89/171034889.db2.gz	BVKSVJRFHQMKDY-MRVPVSSYSA-N	0	0	181.239	0.097	10	30		ACEERN
N#Cc1ccccc1NS(N)(=O)=O	19511567	171034973	/nfs/dbraw/zinc/03/49/73/171034973.db2.gz	NREMZZJJJUMFQK-UHFFFAOYSA-N	0	0	197.219	0.174	10	30		ACEERN
N#CCCCn1cccnc1=O	19511906	171035282	/nfs/dbraw/zinc/03/52/82/171035282.db2.gz	AWPHDNJAVZAFIV-UHFFFAOYSA-N	0	0	163.180	0.547	10	30		ACEERN
N#CCCN1CCC[C@H](C(N)=O)C1	19513301	171035343	/nfs/dbraw/zinc/03/53/43/171035343.db2.gz	BVKSVJRFHQMKDY-QMMMGPOBSA-N	0	0	181.239	0.097	10	30		ACEERN
N#CCCCn1cncn1	19511758	171035350	/nfs/dbraw/zinc/03/53/50/171035350.db2.gz	JFNOWIAKPASSIE-UHFFFAOYSA-N	0	0	136.158	0.582	10	30		ACEERN
N#CCCCN1CCCC1=O	19506648	171035365	/nfs/dbraw/zinc/03/53/65/171035365.db2.gz	SSDXNOZGTJGHFF-UHFFFAOYSA-N	0	0	152.197	0.913	10	30		ACEERN
N#CCCN(CC#N)CC#N	19512636	171035372	/nfs/dbraw/zinc/03/53/72/171035372.db2.gz	QZRVGTHLDCVTEM-UHFFFAOYSA-N	0	0	148.169	0.249	10	30		ACEERN
N#CCCCN1C(=O)CCC1=O	19508088	171035376	/nfs/dbraw/zinc/03/53/76/171035376.db2.gz	LXLKSVAFKQDYHQ-UHFFFAOYSA-N	0	0	166.180	0.439	10	30		ACEERN
N#C[C@H](N)COc1ccccc1	19665701	171035396	/nfs/dbraw/zinc/03/53/96/171035396.db2.gz	DNEJZDBNECLGQF-QMMMGPOBSA-N	0	0	162.192	0.916	10	30		ACEERN
CC(C)C(=O)N(C)CC=O	19679298	171035416	/nfs/dbraw/zinc/03/54/16/171035416.db2.gz	YYOKKHHJHJFCGS-UHFFFAOYSA-N	0	0	143.186	0.300	10	30		ACEERN
N#C[C@@H](N)COc1ccccc1	19665698	171035452	/nfs/dbraw/zinc/03/54/52/171035452.db2.gz	DNEJZDBNECLGQF-MRVPVSSYSA-N	0	0	162.192	0.916	10	30		ACEERN
C#CCCN(C)CCC#N	19834210	171035656	/nfs/dbraw/zinc/03/56/56/171035656.db2.gz	PCZJPNDTOAWDDD-UHFFFAOYSA-N	0	0	136.198	0.855	10	30		ACEERN
N#CCCCN1CCOC1=O	19841278	171036007	/nfs/dbraw/zinc/03/60/07/171036007.db2.gz	KHNACRGPRGLYAV-UHFFFAOYSA-N	0	0	154.169	0.742	10	30		ACEERN
Cc1ccccc1C(=O)NCC=O	19780414	171036153	/nfs/dbraw/zinc/03/61/53/171036153.db2.gz	XDJKCIVJWAWRQC-UHFFFAOYSA-N	0	0	177.203	0.924	10	30		ACEERN
N#Cc1ccc(OCCO)nc1	19870791	171036628	/nfs/dbraw/zinc/03/66/28/171036628.db2.gz	MRTSLPWGKINQPF-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
c1cnc(SC[C@H]2CO2)nc1	19870400	171036935	/nfs/dbraw/zinc/03/69/35/171036935.db2.gz	NIFKNSSZCYEKRU-ZCFIWIBFSA-N	0	0	168.221	0.968	10	30		ACEERN
CCSCC/C(N)=N/O	19870314	171036964	/nfs/dbraw/zinc/03/69/64/171036964.db2.gz	ZECKBOYURIZZPS-UHFFFAOYSA-N	0	0	148.231	0.876	10	30		ACEERN
N#C[C@@H](N)c1ccccn1	19985309	171037241	/nfs/dbraw/zinc/03/72/41/171037241.db2.gz	SVBNETJZZSRWDU-ZCFIWIBFSA-N	0	0	133.154	0.605	10	30		ACEERN
N#C[C@H](N)c1ccccn1	19985305	171037299	/nfs/dbraw/zinc/03/72/99/171037299.db2.gz	SVBNETJZZSRWDU-LURJTMIESA-N	0	0	133.154	0.605	10	30		ACEERN
N#Cc1nc(SC(N)=[NH2+])[n-]c1C#N	205883303	171037547	/nfs/dbraw/zinc/03/75/47/171037547.db2.gz	FYYJALGTAYQDCG-UHFFFAOYSA-N	0	0	192.207	0.139	10	30		ACEERN
N#CC1(NCCO)CCCC1	20177764	171037782	/nfs/dbraw/zinc/03/77/82/171037782.db2.gz	VAFPLMCRAABFHJ-UHFFFAOYSA-N	0	0	154.213	0.405	10	30		ACEERN
C[N+]12CCC(CC1)C[C@H]2C(=O)[O-]	205885874	171037871	/nfs/dbraw/zinc/03/78/71/171037871.db2.gz	PLWGTMBHJUNVFT-ZCUBBSJVSA-O	0	0	170.232	0.700	10	30		ACEERN
C[N+]12CCC(CC1)C[C@@H]2C(=O)[O-]	205885856	171037904	/nfs/dbraw/zinc/03/79/04/171037904.db2.gz	PLWGTMBHJUNVFT-CCNFQMFXSA-O	0	0	170.232	0.700	10	30		ACEERN
COC1=CC(=O)C=CC1(OC)OC	21299867	171040013	/nfs/dbraw/zinc/04/00/13/171040013.db2.gz	XJJDJYIGQZYZKO-UHFFFAOYSA-N	0	0	184.191	0.645	10	30		ACEERN
N#C[C@@H](NCC1CC1)[C@H]1CCOC1	37946793	171040157	/nfs/dbraw/zinc/04/01/57/171040157.db2.gz	WCJBHMXKLGUZON-VHSXEESVSA-N	0	0	180.251	0.915	10	30		ACEERN
N#C[C@@H](NCC1CC1)[C@@H]1CCOC1	37946791	171040283	/nfs/dbraw/zinc/04/02/83/171040283.db2.gz	WCJBHMXKLGUZON-NXEZZACHSA-N	0	0	180.251	0.915	10	30		ACEERN
N#C[C@H](NCC1CC1)[C@H]1CCOC1	37946792	171040489	/nfs/dbraw/zinc/04/04/89/171040489.db2.gz	WCJBHMXKLGUZON-UWVGGRQHSA-N	0	0	180.251	0.915	10	30		ACEERN
N#C[C@H](NCC1CC1)[C@@H]1CCOC1	37946790	171040591	/nfs/dbraw/zinc/04/05/91/171040591.db2.gz	WCJBHMXKLGUZON-ZJUUUORDSA-N	0	0	180.251	0.915	10	30		ACEERN
CC(C)(C)C(=O)C/C(N)=N/O	22002415	171040968	/nfs/dbraw/zinc/04/09/68/171040968.db2.gz	CBJSJOZBBHBLMO-UHFFFAOYSA-N	0	0	158.201	0.738	10	30		ACEERN
N#Cc1ccccc1NC(=O)CO	21952609	171041185	/nfs/dbraw/zinc/04/11/85/171041185.db2.gz	NZIUJIOECUOFKK-UHFFFAOYSA-N	0	0	176.175	0.489	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@@H]1C=O	21987945	171041430	/nfs/dbraw/zinc/04/14/30/171041430.db2.gz	AMXAGLAPRRVGDY-NKWVEPMBSA-N	0	0	156.181	0.891	10	30		ACEERN
N#Cc1n[nH]nc1-c1ccco1	22004903	171041452	/nfs/dbraw/zinc/04/14/52/171041452.db2.gz	MMUYWKDMXZFQFT-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
N#C[C@H](N)c1ccc(O)c(O)c1	22213256	171042040	/nfs/dbraw/zinc/04/20/40/171042040.db2.gz	QEZFAROIDLIRKT-LURJTMIESA-N	0	0	164.164	0.621	10	30		ACEERN
COC(=O)c1c(C)cnc(N)c1C#N	22079069	171042136	/nfs/dbraw/zinc/04/21/36/171042136.db2.gz	SEHFQDBFXFYFDX-UHFFFAOYSA-N	0	0	191.190	0.631	10	30		ACEERN
N#C[C@@H](N)c1ccc(O)c(O)c1	22213259	171042270	/nfs/dbraw/zinc/04/22/70/171042270.db2.gz	QEZFAROIDLIRKT-ZCFIWIBFSA-N	0	0	164.164	0.621	10	30		ACEERN
C#CC(=O)N(CC)CCC(=O)OC	38023326	171042606	/nfs/dbraw/zinc/04/26/06/171042606.db2.gz	ICFYGBLMLIVRHP-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
C=C[C@@](C)(O)CC(OC)OC	38234079	171044084	/nfs/dbraw/zinc/04/40/84/171044084.db2.gz	GAHSWHYIIGOSBD-MRVPVSSYSA-N	0	0	160.213	0.932	10	30		ACEERN
N#Cc1ncc2cnccn12	24551414	171044515	/nfs/dbraw/zinc/04/45/15/171044515.db2.gz	BLRIRAYSRFBSKD-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
CC(=O)CCC1(CC=O)OCCO1	206095246	171044620	/nfs/dbraw/zinc/04/46/20/171044620.db2.gz	HNGMEKAPAMEJNP-UHFFFAOYSA-N	0	0	186.207	0.688	10	30		ACEERN
N#Cc1ccc2[nH]c(=O)c(=O)oc2c1	26639187	171044787	/nfs/dbraw/zinc/04/47/87/171044787.db2.gz	XSVVGKLXFJOWGH-UHFFFAOYSA-N	0	0	188.142	0.765	10	30		ACEERN
CN(C)c1cnnc(CC#N)n1	26471907	171045063	/nfs/dbraw/zinc/04/50/63/171045063.db2.gz	ASQDHLOXYFKVTA-UHFFFAOYSA-N	0	0	163.184	0.004	10	30		ACEERN
C=CCOC(=O)[C@@H](N)CC=C	39057842	171045677	/nfs/dbraw/zinc/04/56/77/171045677.db2.gz	DQYNYUUIXDVJEX-ZETCQYMHSA-N	0	0	155.197	0.619	10	30		ACEERN
N#Cc1nc[nH]c1-c1ncc[nH]1	26963374	171045745	/nfs/dbraw/zinc/04/57/45/171045745.db2.gz	BHQSNWXSZSOWIY-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
N/C(=N/O)c1c[nH]c2ccc(N)cc12	26894834	171046022	/nfs/dbraw/zinc/04/60/22/171046022.db2.gz	VVVRDVUQHDRYHE-UHFFFAOYSA-N	0	0	190.206	0.845	10	30		ACEERN
C[N+]1(CC(=O)[O-])CCCC1	27619056	171046602	/nfs/dbraw/zinc/04/66/02/171046602.db2.gz	VKYNUXVHEIKKND-UHFFFAOYSA-O	0	0	144.194	0.311	10	30		ACEERN
N#Cc1c(N)ncn1Cc1cccnc1	39117496	171046629	/nfs/dbraw/zinc/04/66/29/171046629.db2.gz	PEHPFUQXEDJVFT-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
NC1=C(Cl)C(=O)c2n[nH]cc2C1=O	28000384	171046839	/nfs/dbraw/zinc/04/68/39/171046839.db2.gz	AMKFDWOKBDGEIR-UHFFFAOYSA-N	0	0	197.581	0.198	10	30		ACEERN
O=C(/C=C/c1ccccc1O)NO	28949828	171047393	/nfs/dbraw/zinc/04/73/93/171047393.db2.gz	QNOWPOSNDWUPSO-AATRIKPKSA-N	0	0	179.175	0.911	10	30		ACEERN
COC1=CC(=O)C(=O)C=C1C	28348461	171047869	/nfs/dbraw/zinc/04/78/69/171047869.db2.gz	GFZARZPMORCAHC-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
COC1=CC(=O)[C@]2(C=C1)CO2	28652054	171047991	/nfs/dbraw/zinc/04/79/91/171047991.db2.gz	WCCBEORWOHGANP-QMMMGPOBSA-N	0	0	152.149	0.425	10	30		ACEERN
N#CCCN(N)c1cnccn1	29411730	171048327	/nfs/dbraw/zinc/04/83/27/171048327.db2.gz	HFTHLJIIWQCBLZ-UHFFFAOYSA-N	0	0	163.184	0.070	10	30		ACEERN
[O-][n+]1ccccc1CS	31554744	171048417	/nfs/dbraw/zinc/04/84/17/171048417.db2.gz	PODQOUXRAPIHHY-UHFFFAOYSA-N	0	0	141.195	0.750	10	30		ACEERN
COC1=CC(=O)c2ncncc2C1=O	29415970	171048584	/nfs/dbraw/zinc/04/85/84/171048584.db2.gz	UZEALEUNRCKWTA-UHFFFAOYSA-N	0	0	190.158	0.386	10	30		ACEERN
N#CCCN(N)c1nccs1	29464084	171048898	/nfs/dbraw/zinc/04/88/98/171048898.db2.gz	CKGBIAMQDYPFHM-UHFFFAOYSA-N	0	0	168.225	0.737	10	30		ACEERN
N#CCCN(N)c1ncco1	29464087	171048986	/nfs/dbraw/zinc/04/89/86/171048986.db2.gz	YKULBCAWXDXPJV-UHFFFAOYSA-N	0	0	152.157	0.268	10	30		ACEERN
CN(C)c1nc(C#N)c2c(n1)CCC2	32008044	171049797	/nfs/dbraw/zinc/04/97/97/171049797.db2.gz	WNJZTAOBFBBZPH-UHFFFAOYSA-N	0	0	188.234	0.903	10	30		ACEERN
C[C@@H]1OC(=O)N[C@@H]1C#N	32302234	171050354	/nfs/dbraw/zinc/05/03/54/171050354.db2.gz	ARAWCPZJIFHWDN-IUYQGCFVSA-N	0	0	126.115	0.007	10	30		ACEERN
C[C@@H]1OC(=O)N[C@H]1C#N	32302235	171050561	/nfs/dbraw/zinc/05/05/61/171050561.db2.gz	ARAWCPZJIFHWDN-IMJSIDKUSA-N	0	0	126.115	0.007	10	30		ACEERN
CCCOC(=O)CC=O	33604923	171051285	/nfs/dbraw/zinc/05/12/85/171051285.db2.gz	DWQOUEWATKLTTC-UHFFFAOYSA-N	0	0	130.143	0.529	10	30		ACEERN
CCOC(=O)CSCCC=O	33636943	171051522	/nfs/dbraw/zinc/05/15/22/171051522.db2.gz	JKLATJRPTDVTHX-UHFFFAOYSA-N	0	0	176.237	0.872	10	30		ACEERN
C[S+](C)COCCC(=O)[O-]	33611478	171051693	/nfs/dbraw/zinc/05/16/93/171051693.db2.gz	FVYGTZCQRQAMPP-UHFFFAOYSA-O	0	0	165.234	0.313	10	30		ACEERN
C#C/C=C/C=C/CO	33842209	171052050	/nfs/dbraw/zinc/05/20/50/171052050.db2.gz	NAGGDXNHDQXVTI-VNKDHWASSA-N	0	0	108.140	0.724	10	30		ACEERN
N#CCC1CCN(C=O)CC1	34134816	171052942	/nfs/dbraw/zinc/05/29/42/171052942.db2.gz	GQHSJAYESLKODA-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
CC(=O)C[C@H](C)C=O	34128685	171052956	/nfs/dbraw/zinc/05/29/56/171052956.db2.gz	IDAHIBMEKOEBRG-YFKPBYRVSA-N	0	0	114.144	0.801	10	30		ACEERN
C[C@@H]1OC(C)(C)O[C@H]1C=O	34077682	171053005	/nfs/dbraw/zinc/05/30/05/171053005.db2.gz	BWFCUWGVXQIDQS-WDSKDSINSA-N	0	0	144.170	0.725	10	30		ACEERN
C=CCCCCNN	34077597	171053014	/nfs/dbraw/zinc/05/30/14/171053014.db2.gz	HLOSGARRKPXSAS-UHFFFAOYSA-N	0	0	114.192	0.806	10	30		ACEERN
CC1(C)O[C@H]2C=CC(=O)[C@@H]2O1	34128822	171053142	/nfs/dbraw/zinc/05/31/42/171053142.db2.gz	UWXUDHGKUWPPGB-BQBZGAKWSA-N	0	0	154.165	0.645	10	30		ACEERN
CS/C(=N/C#N)NCCCO	34155890	171053281	/nfs/dbraw/zinc/05/32/81/171053281.db2.gz	XHXGJUCIBGWGKX-UHFFFAOYSA-N	0	0	173.241	0.158	10	30		ACEERN
CC(=O)C[C@@H](C)C=O	34128686	171053283	/nfs/dbraw/zinc/05/32/83/171053283.db2.gz	IDAHIBMEKOEBRG-RXMQYKEDSA-N	0	0	114.144	0.801	10	30		ACEERN
N#CCC1(O)CCOCC1	34171672	171053305	/nfs/dbraw/zinc/05/33/05/171053305.db2.gz	IEYUWFHVADFLOK-UHFFFAOYSA-N	0	0	141.170	0.442	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C=C[C@H]2O1	34128824	171053318	/nfs/dbraw/zinc/05/33/18/171053318.db2.gz	UWXUDHGKUWPPGB-RNFRBKRXSA-N	0	0	154.165	0.645	10	30		ACEERN
C=C(C)[C@@H](O)C=O	34175912	171053543	/nfs/dbraw/zinc/05/35/43/171053543.db2.gz	MXORORWCJYYUMM-YFKPBYRVSA-N	0	0	100.117	0.122	10	30		ACEERN
C=C[C@@H](C)C(N)=O	34236174	171053556	/nfs/dbraw/zinc/05/35/56/171053556.db2.gz	JDBWESWWTKTKOL-SCSAIBSYSA-N	0	0	99.133	0.294	10	30		ACEERN
CCCCOC(=O)CC=O	34285726	171053756	/nfs/dbraw/zinc/05/37/56/171053756.db2.gz	GBCGEXQYERFWNO-UHFFFAOYSA-N	0	0	144.170	0.919	10	30		ACEERN
CCO/N=C/C(=O)OCC	34267837	171053867	/nfs/dbraw/zinc/05/38/67/171053867.db2.gz	OOGIESXDYGABFG-FNORWQNLSA-N	0	0	145.158	0.572	10	30		ACEERN
COC1=CC(=O)C1	34334251	171054796	/nfs/dbraw/zinc/05/47/96/171054796.db2.gz	KYZBMBUQVKOUQY-UHFFFAOYSA-N	0	0	98.101	0.490	10	30		ACEERN
CC(=O)C=C1CCCN1	34364328	171054895	/nfs/dbraw/zinc/05/48/95/171054895.db2.gz	MJPFXBSXYTVTNT-ALCCZGGFSA-N	0	0	125.171	0.843	10	30		ACEERN
N#Cc1ccc2c(c1)NC(=O)CN2	34479356	171055454	/nfs/dbraw/zinc/05/54/54/171055454.db2.gz	PWMVKMIOIWVMSW-UHFFFAOYSA-N	0	0	173.175	0.922	10	30		ACEERN
N#Cc1nc(C=O)ccc1N	34452769	171055529	/nfs/dbraw/zinc/05/55/29/171055529.db2.gz	XAGBAKMMZUGUIY-UHFFFAOYSA-N	0	0	147.137	0.348	10	30		ACEERN
N/C(=N/O)c1nc2ccccc2[nH]1	34514548	171055707	/nfs/dbraw/zinc/05/57/07/171055707.db2.gz	WHIQJYVDSGYHOS-UHFFFAOYSA-N	0	0	176.179	0.657	10	30		ACEERN
N#CCC1=CC(=O)C(=O)C=C1	34478674	171055992	/nfs/dbraw/zinc/05/59/92/171055992.db2.gz	VQKUKDLUQNZIBI-UHFFFAOYSA-N	0	0	147.133	0.534	10	30		ACEERN
C=CC(=O)N(C)C(C)(C)C#N	34498238	171056059	/nfs/dbraw/zinc/05/60/59/171056059.db2.gz	HXKFJVBQQHSEST-UHFFFAOYSA-N	0	0	152.197	0.933	10	30		ACEERN
N#CC12CCN(CC1)C2	34624042	171056417	/nfs/dbraw/zinc/05/64/17/171056417.db2.gz	KRWYBTQGXVMLBR-UHFFFAOYSA-N	0	0	122.171	0.606	10	30		ACEERN
C=CC(=O)COCC	34566525	171056660	/nfs/dbraw/zinc/05/66/60/171056660.db2.gz	WPHHVYLAVHZZFK-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C#C/C=C/C(=O)OCC	34751720	171057443	/nfs/dbraw/zinc/05/74/43/171057443.db2.gz	HWZIPXLMNOMOJA-AATRIKPKSA-N	0	0	124.139	0.739	10	30		ACEERN
CCCN[C@@H](C#N)c1cnn(C)c1	34939497	171057448	/nfs/dbraw/zinc/05/74/48/171057448.db2.gz	XQYICHDXLXAAGH-VIFPVBQESA-N	0	0	178.239	0.984	10	30		ACEERN
N#Cc1ccccc1NCCC(N)=O	34958960	171057460	/nfs/dbraw/zinc/05/74/60/171057460.db2.gz	GTAFIWBLWNJLIS-UHFFFAOYSA-N	0	0	189.218	0.846	10	30		ACEERN
C#CCOCCCC#N	34958364	171057549	/nfs/dbraw/zinc/05/75/49/171057549.db2.gz	AXMQDYCZRLPMCU-UHFFFAOYSA-N	0	0	123.155	0.940	10	30		ACEERN
CC(=O)/C=C/CCO	34743495	171057696	/nfs/dbraw/zinc/05/76/96/171057696.db2.gz	PUJJTGASTPFKQG-DUXPYHPUSA-N	0	0	114.144	0.514	10	30		ACEERN
C#CCCNC(=O)c1ccc(=O)oc1	69791801	171057871	/nfs/dbraw/zinc/05/78/71/171057871.db2.gz	GPJFNNYWFVOZPW-UHFFFAOYSA-N	0	0	191.186	0.393	10	30		ACEERN
N#Cc1c(F)cccc1NCC(N)=O	35137317	171058124	/nfs/dbraw/zinc/05/81/24/171058124.db2.gz	CIQBZRNEAMDNOC-UHFFFAOYSA-N	0	0	193.181	0.595	10	30		ACEERN
N#CCCN1C(=O)CCCCC1=O	35328112	171058650	/nfs/dbraw/zinc/05/86/50/171058650.db2.gz	RKRFOYBQHYYDRF-UHFFFAOYSA-N	0	0	180.207	0.829	10	30		ACEERN
C=C(CSCCO)C(=O)OCC	69907155	171058840	/nfs/dbraw/zinc/05/88/40/171058840.db2.gz	BADYSSJUSAUJPK-UHFFFAOYSA-N	0	0	190.264	0.831	10	30		ACEERN
N#CCCCN1C(=O)CCCC1=O	35328223	171058929	/nfs/dbraw/zinc/05/89/29/171058929.db2.gz	CVVPNKBHHVNWKE-UHFFFAOYSA-N	0	0	180.207	0.829	10	30		ACEERN
N#Cc1ccc(OCCO)c(N)c1	35675004	171059349	/nfs/dbraw/zinc/05/93/49/171059349.db2.gz	VZWCUYJCROJGSS-UHFFFAOYSA-N	0	0	178.191	0.512	10	30		ACEERN
O=Cc1ccccc1[N+](=O)[O-]	35565004	171059363	/nfs/dbraw/zinc/05/93/63/171059363.db2.gz	PPDUGRKDSWBDMV-UHFFFAOYSA-N	0	0	151.121	0.211	10	30		ACEERN
Nc1ccc(F)cc1C(=O)NO	35904581	171059837	/nfs/dbraw/zinc/05/98/37/171059837.db2.gz	ISUXIKKQCFOREY-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
C=CC(=O)N(C)CCC#N	36334264	171060576	/nfs/dbraw/zinc/06/05/76/171060576.db2.gz	LHIHODGUBXALDL-UHFFFAOYSA-N	0	0	138.170	0.544	10	30		ACEERN
N#CC1(NC2CC2)CCOCC1	36305023	171060898	/nfs/dbraw/zinc/06/08/98/171060898.db2.gz	BMQFOYANNYAXRZ-UHFFFAOYSA-N	0	0	166.224	0.811	10	30		ACEERN
N#CC12C3C4C1C1C2C3C41F	36458609	171061446	/nfs/dbraw/zinc/06/14/46/171061446.db2.gz	WZXUREDBHUZEQF-UHFFFAOYSA-N	0	0	147.152	0.970	10	30		ACEERN
N#CC1(NC(=O)CO)CCCCCC1	36757642	171061631	/nfs/dbraw/zinc/06/16/31/171061631.db2.gz	QSBPYTMDUVGRHG-UHFFFAOYSA-N	0	0	196.250	0.711	10	30		ACEERN
N#CCCCN1CCCS1(=O)=O	36809256	171061734	/nfs/dbraw/zinc/06/17/34/171061734.db2.gz	CMYKXXKTJFXDCZ-UHFFFAOYSA-N	0	0	188.252	0.326	10	30		ACEERN
N#CCCNC(=O)c1ccc(N)cc1	36984748	171062076	/nfs/dbraw/zinc/06/20/76/171062076.db2.gz	FUUZOUYEHBFHNS-UHFFFAOYSA-N	0	0	189.218	0.912	10	30		ACEERN
N#C[C@@H](NC1CC1)[C@H]1CCOC1	36924835	171062200	/nfs/dbraw/zinc/06/22/00/171062200.db2.gz	ZGFVIEOUSBWTJV-IONNQARKSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@H](NC1CC1)[C@@H]1CCOC1	36924832	171062247	/nfs/dbraw/zinc/06/22/47/171062247.db2.gz	ZGFVIEOUSBWTJV-APPZFPTMSA-N	0	0	166.224	0.667	10	30		ACEERN
N#CCCNCc1csnn1	36902139	171062272	/nfs/dbraw/zinc/06/22/72/171062272.db2.gz	IFCWGYUOQDGQLA-UHFFFAOYSA-N	0	0	168.225	0.541	10	30		ACEERN
N#Cc1ccccc1NC(=O)CCO	36949553	171062383	/nfs/dbraw/zinc/06/23/83/171062383.db2.gz	WRKRBFHXDLGHOI-UHFFFAOYSA-N	0	0	190.202	0.879	10	30		ACEERN
N#C[C@@H](NC1CC1)[C@@H]1CCOC1	36924833	171062386	/nfs/dbraw/zinc/06/23/86/171062386.db2.gz	ZGFVIEOUSBWTJV-VXNVDRBHSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@H](NC1CC1)[C@H]1CCOC1	36924834	171062553	/nfs/dbraw/zinc/06/25/53/171062553.db2.gz	ZGFVIEOUSBWTJV-CBAPKCEASA-N	0	0	166.224	0.667	10	30		ACEERN
N#CCCNCc1cc[nH]n1	36900260	171062558	/nfs/dbraw/zinc/06/25/58/171062558.db2.gz	FDHNERGMYAGMRS-UHFFFAOYSA-N	0	0	150.185	0.413	10	30		ACEERN
N#CCCNC(=O)c1cccc(N)c1	36984749	171062585	/nfs/dbraw/zinc/06/25/85/171062585.db2.gz	KWDDSZFTFJNISE-UHFFFAOYSA-N	0	0	189.218	0.912	10	30		ACEERN
CC#C[C@@H]1CC[C@H](C(=O)OC)N1	206507996	171062861	/nfs/dbraw/zinc/06/28/61/171062861.db2.gz	DKQAOLLPIYTDFQ-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#C[C@@H]1CC[C@@H](C(=O)OC)N1	206508063	171062943	/nfs/dbraw/zinc/06/29/43/171062943.db2.gz	DKQAOLLPIYTDFQ-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#C[C@H]1CC[C@H](C(=O)OC)N1	206508028	171063459	/nfs/dbraw/zinc/06/34/59/171063459.db2.gz	DKQAOLLPIYTDFQ-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CN(C)[C@@H](C#N)[C@@H]1CCOC1	37354778	171063732	/nfs/dbraw/zinc/06/37/32/171063732.db2.gz	MCAQZNTVAHQRPI-SFYZADRCSA-N	0	0	154.213	0.477	10	30		ACEERN
N#C[C@@H]([C@@H]1CCOC1)N1CCOCC1	37357115	171063810	/nfs/dbraw/zinc/06/38/10/171063810.db2.gz	BTKCDMROQUZMRC-ZJUUUORDSA-N	0	0	196.250	0.247	10	30		ACEERN
CN(C)[C@@H](C#N)c1cnn(C)c1	37354964	171063859	/nfs/dbraw/zinc/06/38/59/171063859.db2.gz	WBFFHDCMNDAEAL-QMMMGPOBSA-N	0	0	164.212	0.546	10	30		ACEERN
N#C[C@H]([C@H]1CCOC1)N1CCOCC1	37357112	171064298	/nfs/dbraw/zinc/06/42/98/171064298.db2.gz	BTKCDMROQUZMRC-VHSXEESVSA-N	0	0	196.250	0.247	10	30		ACEERN
N#C[C@@H]([C@H]1CCOC1)N1CCOCC1	37357117	171064336	/nfs/dbraw/zinc/06/43/36/171064336.db2.gz	BTKCDMROQUZMRC-UWVGGRQHSA-N	0	0	196.250	0.247	10	30		ACEERN
N#C[C@H]([C@@H]1CCOC1)N1CCOCC1	37357109	171064356	/nfs/dbraw/zinc/06/43/56/171064356.db2.gz	BTKCDMROQUZMRC-NXEZZACHSA-N	0	0	196.250	0.247	10	30		ACEERN
N#CC1(N2CCOCC2)CCC1	37357033	171064411	/nfs/dbraw/zinc/06/44/11/171064411.db2.gz	BKHRNAOVYOKFPW-UHFFFAOYSA-N	0	0	166.224	0.765	10	30		ACEERN
CN(C)[C@@H](C#N)[C@H]1CCOC1	37354782	171064422	/nfs/dbraw/zinc/06/44/22/171064422.db2.gz	MCAQZNTVAHQRPI-YUMQZZPRSA-N	0	0	154.213	0.477	10	30		ACEERN
CC#CN1CCOCC1	39048935	171064580	/nfs/dbraw/zinc/06/45/80/171064580.db2.gz	SRMZPQYERFBYFG-UHFFFAOYSA-N	0	0	125.171	0.299	10	30		ACEERN
N#Cc1nsc(N)c1C#N	39048548	171064633	/nfs/dbraw/zinc/06/46/33/171064633.db2.gz	BZPKVNVQNNDLSH-UHFFFAOYSA-N	0	0	150.166	0.469	10	30		ACEERN
CC#C[C@@H]1OC[C@H](C)O1	39048919	171064647	/nfs/dbraw/zinc/06/46/47/171064647.db2.gz	ZQVPBQDCVXJFEJ-NKWVEPMBSA-N	0	0	126.155	0.771	10	30		ACEERN
CC#C[C@H]1OC[C@H](C)O1	39048921	171064732	/nfs/dbraw/zinc/06/47/32/171064732.db2.gz	ZQVPBQDCVXJFEJ-BQBZGAKWSA-N	0	0	126.155	0.771	10	30		ACEERN
CC#C[C@H]1OC[C@@H](C)O1	39048924	171064783	/nfs/dbraw/zinc/06/47/83/171064783.db2.gz	ZQVPBQDCVXJFEJ-RQJHMYQMSA-N	0	0	126.155	0.771	10	30		ACEERN
CC#C[C@@H]1OC[C@@H](C)O1	39048923	171064836	/nfs/dbraw/zinc/06/48/36/171064836.db2.gz	ZQVPBQDCVXJFEJ-RNFRBKRXSA-N	0	0	126.155	0.771	10	30		ACEERN
C#Cc1cnc(C#C)cn1	39048945	171064843	/nfs/dbraw/zinc/06/48/43/171064843.db2.gz	MEHSXEXQZVSDOR-UHFFFAOYSA-N	0	0	128.134	0.439	10	30		ACEERN
CC#CC1OCCCO1	39048917	171064883	/nfs/dbraw/zinc/06/48/83/171064883.db2.gz	RNXVBWVNQYFTBE-UHFFFAOYSA-N	0	0	126.155	0.773	10	30		ACEERN
C#CCCNc1ncccn1	39052627	171064887	/nfs/dbraw/zinc/06/48/87/171064887.db2.gz	UMUBOYDGTSBMDX-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C#Cc1cn(C)c(C#C)n1	39048964	171064927	/nfs/dbraw/zinc/06/49/27/171064927.db2.gz	GUKDZGCPAYBMMB-UHFFFAOYSA-N	0	0	130.150	0.383	10	30		ACEERN
N#Cc1ncccc1CCO	39051416	171064951	/nfs/dbraw/zinc/06/49/51/171064951.db2.gz	UQLMTOYJMZMMQB-UHFFFAOYSA-N	0	0	148.165	0.488	10	30		ACEERN
N#Cc1nsc(C#N)c1N	39048621	171065026	/nfs/dbraw/zinc/06/50/26/171065026.db2.gz	MAWOGHAZWISEQZ-UHFFFAOYSA-N	0	0	150.166	0.469	10	30		ACEERN
CC(=O)C#Cc1cccn1C	39049669	171065116	/nfs/dbraw/zinc/06/51/16/171065116.db2.gz	ABUFAAFMRPRJMR-UHFFFAOYSA-N	0	0	147.177	0.966	10	30		ACEERN
Cc1ccnc(C#CC=O)n1	39052183	171065637	/nfs/dbraw/zinc/06/56/37/171065637.db2.gz	QUISCLFEUFPCKZ-UHFFFAOYSA-N	0	0	146.149	0.335	10	30		ACEERN
N#CCCCn1cnc(N)n1	37730100	171065642	/nfs/dbraw/zinc/06/56/42/171065642.db2.gz	MGRFHDHWMYSOBQ-UHFFFAOYSA-N	0	0	151.173	0.164	10	30		ACEERN
N#Cc1cccc(-c2cncc(=O)[nH]2)n1	72204205	171066177	/nfs/dbraw/zinc/06/61/77/171066177.db2.gz	ABAJCSNPMQRSIU-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
N#Cc1cccc(-c2nccc(N)n2)n1	72204229	171066227	/nfs/dbraw/zinc/06/62/27/171066227.db2.gz	MQGGQHYHZFEGFZ-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#C[C@@H](N)CC(F)F	72208586	171066347	/nfs/dbraw/zinc/06/63/47/171066347.db2.gz	DVSANFCBQGLDKO-VKHMYHEASA-N	0	0	120.102	0.492	10	30		ACEERN
CN(C)c1ncc(N)cc1C#N	37758811	171066481	/nfs/dbraw/zinc/06/64/81/171066481.db2.gz	RUIIWBSSKONCLE-UHFFFAOYSA-N	0	0	162.196	0.601	10	30		ACEERN
C=CC(=O)N(C)C[C@H](C)C#N	37833916	171066484	/nfs/dbraw/zinc/06/64/84/171066484.db2.gz	AFAYOQXSWYEIMY-SSDOTTSWSA-N	0	0	152.197	0.790	10	30		ACEERN
N#Cc1cccc(-c2ccnc(N)n2)n1	72204226	171066487	/nfs/dbraw/zinc/06/64/87/171066487.db2.gz	HNZAYEHEJZPEMK-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C=CC(=O)N(C)C[C@@H](C)C#N	37833917	171066555	/nfs/dbraw/zinc/06/65/55/171066555.db2.gz	AFAYOQXSWYEIMY-ZETCQYMHSA-N	0	0	152.197	0.790	10	30		ACEERN
N#Cc1cccc(-c2cnc(N)cn2)n1	72204210	171066559	/nfs/dbraw/zinc/06/65/59/171066559.db2.gz	YHBFOKVOOVXMNY-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#Cc1cccc(-c2ccc(N)nn2)n1	72204221	171066610	/nfs/dbraw/zinc/06/66/10/171066610.db2.gz	NVWVLWVFMWUPCE-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
CS/C(=N/C#N)N1CCC(=O)CC1	73736608	171066612	/nfs/dbraw/zinc/06/66/12/171066612.db2.gz	XPUCTWXNISPGEB-CSKARUKUSA-N	0	0	197.263	0.851	10	30		ACEERN
N#Cc1ccccc1NC[C@H](O)CO	37878974	171066615	/nfs/dbraw/zinc/06/66/15/171066615.db2.gz	AZNXTGOLUKBIJQ-VIFPVBQESA-N	0	0	192.218	0.323	10	30		ACEERN
CN(C)C(=O)CCC#N	37897949	171066648	/nfs/dbraw/zinc/06/66/48/171066648.db2.gz	MNNRVKYWRKJNKK-UHFFFAOYSA-N	0	0	126.159	0.378	10	30		ACEERN
N#C[C@H](N)CC(F)F	72208587	171066669	/nfs/dbraw/zinc/06/66/69/171066669.db2.gz	DVSANFCBQGLDKO-GSVOUGTGSA-N	0	0	120.102	0.492	10	30		ACEERN
N#Cc1cccc(-c2c[nH]c(=O)cn2)n1	72204211	171066692	/nfs/dbraw/zinc/06/66/92/171066692.db2.gz	AJALERBMPUGRMT-UHFFFAOYSA-N	0	0	198.185	0.704	10	30		ACEERN
N#Cc1cccc(-c2cncc(N)n2)n1	72204204	171066702	/nfs/dbraw/zinc/06/67/02/171066702.db2.gz	ZKZKMBMZHOPRRD-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
N#CCCN1CC[C@H](CCO)C1	75557022	171067223	/nfs/dbraw/zinc/06/72/23/171067223.db2.gz	ZDWMHCQTUJLHCG-SECBINFHSA-N	0	0	168.240	0.604	10	30		ACEERN
N#CCCN1CC[C@@H](CCO)C1	75557018	171067376	/nfs/dbraw/zinc/06/73/76/171067376.db2.gz	ZDWMHCQTUJLHCG-VIFPVBQESA-N	0	0	168.240	0.604	10	30		ACEERN
N#CCCCC[C@H]([NH3+])C(=O)[O-]	39057908	171067998	/nfs/dbraw/zinc/06/79/98/171067998.db2.gz	IRGPXNYXSFCSJB-LURJTMIESA-N	0	0	156.185	0.482	10	30		ACEERN
C=C[C@@]1(C)COC(=O)[C@H](C)N1	39057819	171068090	/nfs/dbraw/zinc/06/80/90/171068090.db2.gz	AVGMIEXXUUGFRS-XPUUQOCRSA-N	0	0	155.197	0.466	10	30		ACEERN
N#CC(C#N)C[C@H]1O[C@@H]1C=O	39062003	171068249	/nfs/dbraw/zinc/06/82/49/171068249.db2.gz	XWGKHPJRKAGDPY-RNFRBKRXSA-N	0	0	150.137	0.006	10	30		ACEERN
N#CCC1=CCN(C=O)CC1	39061956	171068565	/nfs/dbraw/zinc/06/85/65/171068565.db2.gz	RXPDIHZTJIULLT-UHFFFAOYSA-N	0	0	150.181	0.689	10	30		ACEERN
CC1(C)OCC[C@@H](C=O)CO1	39063209	171068618	/nfs/dbraw/zinc/06/86/18/171068618.db2.gz	NDWPAXBKBLMDPF-ZETCQYMHSA-N	0	0	158.197	0.975	10	30		ACEERN
NC(N)=NC(=O)C=Cc1ccccc1	38302362	171069056	/nfs/dbraw/zinc/06/90/56/171069056.db2.gz	DMRPQMZUZKCGFD-VOTSOKGWSA-N	0	0	189.218	0.500	10	30		ACEERN
CC(=O)N[C@H](C)CC=O	38337358	171069059	/nfs/dbraw/zinc/06/90/59/171069059.db2.gz	SOYLQPBXNGCSNB-RXMQYKEDSA-N	0	0	129.159	0.940	10	30	in-man	ACEERN
N#Cc1nsc(N)c1N	38433691	171069251	/nfs/dbraw/zinc/06/92/51/171069251.db2.gz	WGMNVHXSXFUYHE-UHFFFAOYSA-N	0	0	140.171	0.179	10	30		ACEERN
CN1C(=O)C=C[C@]1(F)C#N	38338330	171069258	/nfs/dbraw/zinc/06/92/58/171069258.db2.gz	LVXGFNBCNPJPKX-ZCFIWIBFSA-N	0	0	140.117	0.204	10	30		ACEERN
N#Cc1nsc(N)c1[N+](=O)[O-]	38434026	171069335	/nfs/dbraw/zinc/06/93/35/171069335.db2.gz	KVORTMRMEPGCBA-UHFFFAOYSA-N	0	0	170.153	0.505	10	30		ACEERN
CC(=O)N[C@@H](C)CC=O	38337357	171069351	/nfs/dbraw/zinc/06/93/51/171069351.db2.gz	SOYLQPBXNGCSNB-YFKPBYRVSA-N	0	0	129.159	0.940	10	30	in-man	ACEERN
N#Cc1ccc[n+]([O-])c1Cl	38324840	171069360	/nfs/dbraw/zinc/06/93/60/171069360.db2.gz	CTNFQCVVTPMGIW-UHFFFAOYSA-N	0	0	154.556	0.845	10	30		ACEERN
C=C[C@@H]1O[C@@H](O)C=CC1=O	38362848	171069491	/nfs/dbraw/zinc/06/94/91/171069491.db2.gz	DOPQQIPMCNGZMM-NKWVEPMBSA-N	0	0	140.138	0.015	10	30		ACEERN
N#Cc1nccc(C=O)n1	38415699	171069546	/nfs/dbraw/zinc/06/95/46/171069546.db2.gz	AIDBODRILYHJIB-UHFFFAOYSA-N	0	0	133.110	0.161	10	30	in-vitro	ACEERN
C=CC(=O)CC(=O)OC	38281969	171069583	/nfs/dbraw/zinc/06/95/83/171069583.db2.gz	ZQUPQDCVMAQIKI-UHFFFAOYSA-N	0	0	128.127	0.305	10	30		ACEERN
O=C(C=C1CCCN1)CF	38972924	171070419	/nfs/dbraw/zinc/07/04/19/171070419.db2.gz	WTUVUIYRQXWAIH-XQRVVYSFSA-N	0	0	143.161	0.792	10	30		ACEERN
N#Cc1occc1N	38888412	171070467	/nfs/dbraw/zinc/07/04/67/171070467.db2.gz	WYXPMONWKCFKKH-UHFFFAOYSA-N	0	0	108.100	0.733	10	30		ACEERN
O=c1[n-]nc(CS)o1	39017130	171070528	/nfs/dbraw/zinc/07/05/28/171070528.db2.gz	ONAXBGRHISIRLR-UHFFFAOYSA-N	0	0	132.144	0.205	10	30		ACEERN
N#CC1(C(N)=O)CC=CC1	38803743	171070619	/nfs/dbraw/zinc/07/06/19/171070619.db2.gz	TYFGAQICRAHTJE-UHFFFAOYSA-N	0	0	136.154	0.332	10	30		ACEERN
O=S1(=O)O[C@@H](F)C1(F)F	38949180	171070709	/nfs/dbraw/zinc/07/07/09/171070709.db2.gz	CQIFDMHBFDAHQE-PVQJCKRUSA-N	0	0	162.088	0.235	10	30		ACEERN
N#Cc1ccc2nonc2c1C#N	38885696	171070716	/nfs/dbraw/zinc/07/07/16/171070716.db2.gz	DHFITYKKXLLUQI-UHFFFAOYSA-N	0	0	170.131	0.966	10	30		ACEERN
N#Cc1ccc2nccn2n1	38972929	171070731	/nfs/dbraw/zinc/07/07/31/171070731.db2.gz	OKPAMSLQVQGUOC-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
O=S1(=O)O[C@H](F)C1(F)F	38949179	171070849	/nfs/dbraw/zinc/07/08/49/171070849.db2.gz	CQIFDMHBFDAHQE-SFOWXEAESA-N	0	0	162.088	0.235	10	30		ACEERN
N#Cc1nccc2c1CCO2	39050953	171070979	/nfs/dbraw/zinc/07/09/79/171070979.db2.gz	OVONGKFCOXINCG-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
N#Cc1ccc2c(n1)OCC2	39050960	171071153	/nfs/dbraw/zinc/07/11/53/171071153.db2.gz	CMJIFGLCHGFMKM-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
N=C(C[NH3+])Nc1ccccn1	39049947	171071190	/nfs/dbraw/zinc/07/11/90/171071190.db2.gz	SZKJQDHWOAPMJX-UHFFFAOYSA-N	0	0	150.185	0.029	10	30		ACEERN
Cc1ccnc(NC=N)n1	39052352	171071194	/nfs/dbraw/zinc/07/11/94/171071194.db2.gz	QHSTZGBQQUHAJJ-UHFFFAOYSA-N	0	0	136.158	0.404	10	30		ACEERN
O=C=C=C=Nc1ccccn1	39050726	171071239	/nfs/dbraw/zinc/07/12/39/171071239.db2.gz	BCSALAOHANFZAR-UHFFFAOYSA-N	0	0	144.133	0.926	10	30		ACEERN
O=C=C=C1C=CC=CC1=O	39049068	171071383	/nfs/dbraw/zinc/07/13/83/171071383.db2.gz	YWPSDYGMWCBOEN-UHFFFAOYSA-N	0	0	132.118	0.595	10	30		ACEERN
CC#C[C@@]1(O)C(=O)C(C)=C1C	39049873	171071425	/nfs/dbraw/zinc/07/14/25/171071425.db2.gz	OTVNZANYRJNCJP-VIFPVBQESA-N	0	0	150.177	0.660	10	30		ACEERN
N#Cc1nccc2c1OCC2	39050955	171071463	/nfs/dbraw/zinc/07/14/63/171071463.db2.gz	AQMBZJONGBMOLI-UHFFFAOYSA-N	0	0	146.149	0.888	10	30		ACEERN
CC#C[C@]1(O)C(=O)C(C)=C1C	39049874	171071517	/nfs/dbraw/zinc/07/15/17/171071517.db2.gz	OTVNZANYRJNCJP-SECBINFHSA-N	0	0	150.177	0.660	10	30		ACEERN
CN1C(=O)C(C)(C)[C@@H]1C=O	39060830	171071765	/nfs/dbraw/zinc/07/17/65/171071765.db2.gz	XNTZMXHAUDEQOO-YFKPBYRVSA-N	0	0	141.170	0.052	10	30		ACEERN
N#CCC[NH2+]C1(C(=O)[O-])CC1	39057747	171071771	/nfs/dbraw/zinc/07/17/71/171071771.db2.gz	NBXHIPWWZDNTCK-UHFFFAOYSA-N	0	0	154.169	0.107	10	30		ACEERN
N#C[C@@H](C=O)c1ccncn1	39053054	171071784	/nfs/dbraw/zinc/07/17/84/171071784.db2.gz	QLYRBYOOLRYWAC-LURJTMIESA-N	0	0	147.137	0.283	10	30		ACEERN
CCO/N=C(\C#N)C(=O)OC	39057927	171071831	/nfs/dbraw/zinc/07/18/31/171071831.db2.gz	BCSHAVRUGJOEFV-VMPITWQZSA-N	0	0	156.141	0.075	10	30		ACEERN
O=C([O-])C[N+](=O)Cc1ccco1	39058786	171071959	/nfs/dbraw/zinc/07/19/59/171071959.db2.gz	HLVJELWNNNEGLS-XBXARRHUSA-N	0	0	169.136	0.293	10	30		ACEERN
N#CC1(S(N)(=O)=O)CCCCC1	39054025	171071966	/nfs/dbraw/zinc/07/19/66/171071966.db2.gz	ULPSUMWANSYTOI-UHFFFAOYSA-N	0	0	188.252	0.501	10	30		ACEERN
C#Cc1ccnc(OC)n1	39053291	171072063	/nfs/dbraw/zinc/07/20/63/171072063.db2.gz	YVKXUKXNRPITAD-UHFFFAOYSA-N	0	0	134.138	0.467	10	30		ACEERN
C[C@@H]1CCO[C@](C)(C=O)O1	39061440	171072240	/nfs/dbraw/zinc/07/22/40/171072240.db2.gz	OKPUXEKTBMBZGC-RQJHMYQMSA-N	0	0	144.170	0.727	10	30		ACEERN
NC(=O)c1cccc([C@H]2CO2)c1	39063472	171072296	/nfs/dbraw/zinc/07/22/96/171072296.db2.gz	LTNKXJKTQJSLMT-MRVPVSSYSA-N	0	0	163.176	0.857	10	30		ACEERN
O=C1C=C(CO)CC(=O)CC1	39062629	171072353	/nfs/dbraw/zinc/07/23/53/171072353.db2.gz	LJZPREOFKUCANO-UHFFFAOYSA-N	0	0	154.165	0.227	10	30		ACEERN
COC(=O)[C@H]1CCC[C@H]1C=O	39062994	171072489	/nfs/dbraw/zinc/07/24/89/171072489.db2.gz	OWNNQFMHLFDOKY-BQBZGAKWSA-N	0	0	156.181	0.775	10	30		ACEERN
C[C@@H]1CCO[C@@](C)(C=O)O1	39061442	171072529	/nfs/dbraw/zinc/07/25/29/171072529.db2.gz	OKPUXEKTBMBZGC-RNFRBKRXSA-N	0	0	144.170	0.727	10	30		ACEERN
NC(=O)c1cccc([C@@H]2CO2)c1	39063470	171072535	/nfs/dbraw/zinc/07/25/35/171072535.db2.gz	LTNKXJKTQJSLMT-QMMMGPOBSA-N	0	0	163.176	0.857	10	30		ACEERN
CC1(C)OCC[C@@H](C=O)O1	39061472	171072598	/nfs/dbraw/zinc/07/25/98/171072598.db2.gz	UBSXWCULCHRAMO-LURJTMIESA-N	0	0	144.170	0.727	10	30		ACEERN
CC(=O)/C=C/C(=O)N(C)C	39069098	171072760	/nfs/dbraw/zinc/07/27/60/171072760.db2.gz	GMUDJABRPSIDKF-SNAWJCMRSA-N	0	0	141.170	0.220	10	30		ACEERN
CCO/N=C\[C@H](C)O	39068028	171072763	/nfs/dbraw/zinc/07/27/63/171072763.db2.gz	HTJCCYDFTXLXBA-YIWIKUPCSA-N	0	0	117.148	0.390	10	30		ACEERN
C=C(C)C(=O)C(C)=O	39067173	171072773	/nfs/dbraw/zinc/07/27/73/171072773.db2.gz	DSHMLMCMEVPPKH-UHFFFAOYSA-N	0	0	112.128	0.721	10	30		ACEERN
CC(=O)/C=C/N(C)CCO	39069238	171072793	/nfs/dbraw/zinc/07/27/93/171072793.db2.gz	PHCVQVFGQWSQNK-ONEGZZNKSA-N	0	0	143.186	0.013	10	30		ACEERN
COC/C=C/C(C)=O	39067262	171072822	/nfs/dbraw/zinc/07/28/22/171072822.db2.gz	JVFCLMBHAHOOKN-ONEGZZNKSA-N	0	0	114.144	0.778	10	30		ACEERN
CC(=O)/C=C/C#CN(C)C	39068768	171072836	/nfs/dbraw/zinc/07/28/36/171072836.db2.gz	SKJMQOURKHAEIG-GQCTYLIASA-N	0	0	137.182	0.654	10	30		ACEERN
CC(=O)/C=C(\F)N(C)C	39068568	171072860	/nfs/dbraw/zinc/07/28/60/171072860.db2.gz	BIPPFQSLYUVIDY-GQCTYLIASA-N	0	0	131.150	0.948	10	30		ACEERN
CC(=O)/C=C/[C@@H]1O[C@@H]1C	39068188	171072873	/nfs/dbraw/zinc/07/28/73/171072873.db2.gz	HUXOCAGUDRTTAL-OHUBKANTSA-N	0	0	126.155	0.919	10	30		ACEERN
CC(=O)/C=C/NC(C)=O	39068254	171072881	/nfs/dbraw/zinc/07/28/81/171072881.db2.gz	KYAPNTAECVGANR-ONEGZZNKSA-N	0	0	127.143	0.225	10	30		ACEERN
CC(=O)/C=C/OCCO	39068471	171072892	/nfs/dbraw/zinc/07/28/92/171072892.db2.gz	VPYWTMNHMSXBTR-DUXPYHPUSA-N	0	0	130.143	0.098	10	30		ACEERN
C=C(C[N+](=O)[O-])C(C)=O	39068379	171072915	/nfs/dbraw/zinc/07/29/15/171072915.db2.gz	SXNHBUDYTUKOPP-UHFFFAOYSA-N	0	0	129.115	0.408	10	30		ACEERN
C#CCOC/C=C/C(C)=O	39068841	171072931	/nfs/dbraw/zinc/07/29/31/171072931.db2.gz	GLFOQBDEEFVZHH-SNAWJCMRSA-N	0	0	138.166	0.781	10	30		ACEERN
CC(=O)/C=C/n1cccn1	39068720	171072953	/nfs/dbraw/zinc/07/29/53/171072953.db2.gz	JDLPVKTXVFFXPF-ZZXKWVIFSA-N	0	0	136.154	0.943	10	30		ACEERN
CCO/N=C(\C)C(C)=O	39068431	171072975	/nfs/dbraw/zinc/07/29/75/171072975.db2.gz	ABZLRXBAERZNRD-FNORWQNLSA-N	0	0	129.159	0.988	10	30		ACEERN
CCO/N=C(/C)C(C)=O	39068429	171072983	/nfs/dbraw/zinc/07/29/83/171072983.db2.gz	ABZLRXBAERZNRD-ALCCZGGFSA-N	0	0	129.159	0.988	10	30		ACEERN
CC(=O)/C=C/[C@@H](C)O	39067340	171073018	/nfs/dbraw/zinc/07/30/18/171073018.db2.gz	BHLOMPMLNMZBRZ-QLSVQJPWSA-N	0	0	114.144	0.512	10	30		ACEERN
C=C(COC(C)=O)C(C)=O	39069220	171073039	/nfs/dbraw/zinc/07/30/39/171073039.db2.gz	GCGCLVCKOCBPFE-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
CC(=O)/C=C/CCCO	39068300	171073052	/nfs/dbraw/zinc/07/30/52/171073052.db2.gz	JSVCFJVCVCQLMO-HWKANZROSA-N	0	0	128.171	0.904	10	30		ACEERN
CO[C@@H](C#N)C(C)=O	39067195	171073097	/nfs/dbraw/zinc/07/30/97/171073097.db2.gz	OAXHTLUFSUOYFG-YFKPBYRVSA-N	0	0	113.116	0.114	10	30		ACEERN
CC(=O)/C=C(/N)C(F)F	39068733	171073116	/nfs/dbraw/zinc/07/31/16/171073116.db2.gz	LGFLGVBTZVHCGV-DUXPYHPUSA-N	0	0	135.113	0.683	10	30		ACEERN
CC(=O)C[C@@H](O)CCC#N	39069078	171073123	/nfs/dbraw/zinc/07/31/23/171073123.db2.gz	DPRLUNQTXGYUEA-ZETCQYMHSA-N	0	0	141.170	0.630	10	30		ACEERN
C=C(CCO)C(C)=O	39067234	171073124	/nfs/dbraw/zinc/07/31/24/171073124.db2.gz	FPPYKWBKHXTURR-UHFFFAOYSA-N	0	0	114.144	0.514	10	30		ACEERN
CC(=O)/C=C/n1ccnc1	39068722	171073142	/nfs/dbraw/zinc/07/31/42/171073142.db2.gz	RZSFZFDRRJBNIE-DUXPYHPUSA-N	0	0	136.154	0.943	10	30		ACEERN
CC(=O)/C=C(\C)NC(C)=O	39069099	171073153	/nfs/dbraw/zinc/07/31/53/171073153.db2.gz	QMGDSBNNZBOUIV-SNAWJCMRSA-N	0	0	141.170	0.615	10	30		ACEERN
CC(=O)/C=C/[C@H](C)O	39067243	171073159	/nfs/dbraw/zinc/07/31/59/171073159.db2.gz	BHLOMPMLNMZBRZ-BHYDHMSTSA-N	0	0	114.144	0.512	10	30		ACEERN
CCO/N=C\[C@@H](C)O	39068027	171073195	/nfs/dbraw/zinc/07/31/95/171073195.db2.gz	HTJCCYDFTXLXBA-WEWOIACBSA-N	0	0	117.148	0.390	10	30		ACEERN
CN1C(=O)CC[C@H]1CC#N	39078379	171073302	/nfs/dbraw/zinc/07/33/02/171073302.db2.gz	VJGSFXCVHZSKIW-LURJTMIESA-N	0	0	138.170	0.521	10	30		ACEERN
CN(C)C(=O)CCCC=O	39079188	171073388	/nfs/dbraw/zinc/07/33/88/171073388.db2.gz	KJIHPJGWDQZKCP-UHFFFAOYSA-N	0	0	143.186	0.444	10	30		ACEERN
CC1(C)COC(=O)N1CC#N	39080641	171073438	/nfs/dbraw/zinc/07/34/38/171073438.db2.gz	ISWOYQQXTXRMQL-UHFFFAOYSA-N	0	0	154.169	0.741	10	30		ACEERN
COC(=O)c1c(C#N)ccc(N)c1O	39083770	171073464	/nfs/dbraw/zinc/07/34/64/171073464.db2.gz	CWAAILCPANBLGE-UHFFFAOYSA-N	0	0	192.174	0.633	10	30		ACEERN
CN1C(=O)CC[C@@H]1CC#N	39078378	171073514	/nfs/dbraw/zinc/07/35/14/171073514.db2.gz	VJGSFXCVHZSKIW-ZCFIWIBFSA-N	0	0	138.170	0.521	10	30		ACEERN
N#CCCCn1cnnc1	39078253	171073569	/nfs/dbraw/zinc/07/35/69/171073569.db2.gz	HTDXVNJBJUXUGC-UHFFFAOYSA-N	0	0	136.158	0.582	10	30		ACEERN
N#CCCN1CC=CC1	39073615	171073580	/nfs/dbraw/zinc/07/35/80/171073580.db2.gz	RKFGNBISKGQZJF-UHFFFAOYSA-N	0	0	122.171	0.772	10	30		ACEERN
CN(C)C(=O)CCC=O	39077738	171073787	/nfs/dbraw/zinc/07/37/87/171073787.db2.gz	OXQZTLTUQUOYQM-UHFFFAOYSA-N	0	0	129.159	0.054	10	30		ACEERN
CS/C(=N\C#N)N(C)CC#N	39082644	171073790	/nfs/dbraw/zinc/07/37/90/171073790.db2.gz	HTJAMNQNNJEYQT-TWGQIWQCSA-N	0	0	168.225	0.642	10	30		ACEERN
COC1=CC(=O)C=C(OC)C1=N	39089631	171074023	/nfs/dbraw/zinc/07/40/23/171074023.db2.gz	IEQLWMUHAFNTEC-UHFFFAOYSA-N	0	0	167.164	0.649	10	30		ACEERN
COC1=CC(=O)C[C@](C)(CO)C1	39089731	171074111	/nfs/dbraw/zinc/07/41/11/171074111.db2.gz	OOTLHRGASKUGBI-VIFPVBQESA-N	0	0	170.208	0.878	10	30		ACEERN
C=C[C@@]1(C(=O)OC)C[C@@H]1C#N	39087654	171074156	/nfs/dbraw/zinc/07/41/56/171074156.db2.gz	MVQJMXNWSCCCGT-HTRCEHHLSA-N	0	0	151.165	0.875	10	30		ACEERN
C=C[C@@]1(C(=O)OC)C[C@H]1C#N	39087653	171074162	/nfs/dbraw/zinc/07/41/62/171074162.db2.gz	MVQJMXNWSCCCGT-POYBYMJQSA-N	0	0	151.165	0.875	10	30		ACEERN
N#Cc1ccc(ON)cc1F	39088483	171074253	/nfs/dbraw/zinc/07/42/53/171074253.db2.gz	VTWDUOQKWNKEDQ-UHFFFAOYSA-N	0	0	152.128	0.950	10	30		ACEERN
C=C[C@@]1(C#N)C[C@H]1C(=O)OC	39087652	171074268	/nfs/dbraw/zinc/07/42/68/171074268.db2.gz	VDCQXLDYNMEFCR-XPUUQOCRSA-N	0	0	151.165	0.875	10	30		ACEERN
COC1=CC(=O)C=C/C1=N\O	39089236	171074390	/nfs/dbraw/zinc/07/43/90/171074390.db2.gz	RRHPJPXOBURYQX-SOFGYWHQSA-N	0	0	153.137	0.486	10	30		ACEERN
COC1=CC(=O)C[C@@](C)(CO)C1	39089730	171074493	/nfs/dbraw/zinc/07/44/93/171074493.db2.gz	OOTLHRGASKUGBI-SECBINFHSA-N	0	0	170.208	0.878	10	30		ACEERN
COc1ccccc1C(=O)[C@@H](N)C#N	39090371	171074640	/nfs/dbraw/zinc/07/46/40/171074640.db2.gz	OSPJBVATYLRUBL-QMMMGPOBSA-N	0	0	190.202	0.729	10	30		ACEERN
CN1CCCCN1CC#N	39095634	171074913	/nfs/dbraw/zinc/07/49/13/171074913.db2.gz	IYZNKKQOLDPKQC-UHFFFAOYSA-N	0	0	139.202	0.453	10	30		ACEERN
O=C([O-])[C@]1(S)CCC[NH2+]1	39065950	171074928	/nfs/dbraw/zinc/07/49/28/171074928.db2.gz	ZONXBXMWKSOXCA-RXMQYKEDSA-N	0	0	147.199	0.081	10	30		ACEERN
N#C[C@@H]1CC(=O)N2CCC[C@@H]12	39095027	171074982	/nfs/dbraw/zinc/07/49/82/171074982.db2.gz	XSPBTUWKYCSGJR-BQBZGAKWSA-N	0	0	150.181	0.521	10	30		ACEERN
N/C(=N/O)[C@@H](N)c1ccco1	39090775	171075006	/nfs/dbraw/zinc/07/50/06/171075006.db2.gz	RPIJOJDLGNGLNO-YFKPBYRVSA-N	0	0	155.157	0.026	10	30		ACEERN
COc1ccccc1C(=O)[C@H](N)C#N	39090370	171075028	/nfs/dbraw/zinc/07/50/28/171075028.db2.gz	OSPJBVATYLRUBL-MRVPVSSYSA-N	0	0	190.202	0.729	10	30		ACEERN
N/C(=N/O)[C@H](N)c1ccco1	39090776	171075096	/nfs/dbraw/zinc/07/50/96/171075096.db2.gz	RPIJOJDLGNGLNO-RXMQYKEDSA-N	0	0	155.157	0.026	10	30		ACEERN
CC1(C)OC(=O)N[C@]1(C)C#N	39094280	171075132	/nfs/dbraw/zinc/07/51/32/171075132.db2.gz	MRJMXNYOXUMSLO-SSDOTTSWSA-N	0	0	154.169	0.787	10	30		ACEERN
CC1(C)OC(=O)N[C@@]1(C)C#N	39094281	171075152	/nfs/dbraw/zinc/07/51/52/171075152.db2.gz	MRJMXNYOXUMSLO-ZETCQYMHSA-N	0	0	154.169	0.787	10	30		ACEERN
N#Cc1nc2ccccc2[n+]([O-])c1N	39115196	171075236	/nfs/dbraw/zinc/07/52/36/171075236.db2.gz	BOJDTFYKDWNKLQ-UHFFFAOYSA-N	0	0	186.174	0.322	10	30		ACEERN
N#Cc1nc2c(nc1C#N)C1C3C2C13	39114247	171075397	/nfs/dbraw/zinc/07/53/97/171075397.db2.gz	QYZWSVZHEMUGTF-UHFFFAOYSA-N	0	0	180.170	0.660	10	30		ACEERN
CC(=O)/C=C1/CCOC1=O	39069066	171075522	/nfs/dbraw/zinc/07/55/22/171075522.db2.gz	CXGLOIFHYPUVGP-XQRVVYSFSA-N	0	0	140.138	0.449	10	30		ACEERN
CC(=O)/C=C1/C(=O)N[C@@H]1C	39068948	171075571	/nfs/dbraw/zinc/07/55/71/171075571.db2.gz	IHAGNWGHKIRWKA-TZIUJERQSA-N	0	0	139.154	0.020	10	30		ACEERN
CC(=O)/C=C1/C(=O)N[C@H]1C	39068949	171075778	/nfs/dbraw/zinc/07/57/78/171075778.db2.gz	IHAGNWGHKIRWKA-HVPJABPFSA-N	0	0	139.154	0.020	10	30		ACEERN
CC(=O)C=C1NCCS1	39069253	171075974	/nfs/dbraw/zinc/07/59/74/171075974.db2.gz	YWTKURIRFABBEI-XQRVVYSFSA-N	0	0	143.211	0.753	10	30		ACEERN
NC(=S)N(/C=N\O)c1ccccn1	39123087	171076056	/nfs/dbraw/zinc/07/60/56/171076056.db2.gz	KWMFJGBIRDMMJM-YHYXMXQVSA-N	0	0	196.235	0.549	10	30		ACEERN
COC1=CC(=O)[C@@](C)(CO)CC1	39119366	171076176	/nfs/dbraw/zinc/07/61/76/171076176.db2.gz	RBRCRUXURJLQAL-SECBINFHSA-N	0	0	170.208	0.878	10	30		ACEERN
N#CC(C#N)NC(=O)c1ccccc1	39125985	171076314	/nfs/dbraw/zinc/07/63/14/171076314.db2.gz	JUQKVZFGSSPROM-UHFFFAOYSA-N	0	0	185.186	0.832	10	30		ACEERN
COC1=CC(=O)[C@](C)(CO)CC1	39119367	171076383	/nfs/dbraw/zinc/07/63/83/171076383.db2.gz	RBRCRUXURJLQAL-VIFPVBQESA-N	0	0	170.208	0.878	10	30		ACEERN
N#CC1(N)CCC(O)CC1	39118590	171076408	/nfs/dbraw/zinc/07/64/08/171076408.db2.gz	VPCOJUNPRISSIE-UHFFFAOYSA-N	0	0	140.186	0.142	10	30		ACEERN
CN1CCc2c[nH]c(=O)c(C#N)c21	39205763	171076686	/nfs/dbraw/zinc/07/66/86/171076686.db2.gz	KAWBAXBQYGGLGK-UHFFFAOYSA-N	0	0	175.191	0.239	10	30		ACEERN
SC[C@@H]1O[C@H]1CS	39132187	171076849	/nfs/dbraw/zinc/07/68/49/171076849.db2.gz	OBJBWZLPECUFNR-IMJSIDKUSA-N	0	0	136.241	0.613	10	30		ACEERN
N#Cc1c(N)nn2ccccc12	39133744	171076895	/nfs/dbraw/zinc/07/68/95/171076895.db2.gz	RWJDXULDHHTDHE-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
N#Cc1c(N)ncc2c1NCC2	39135573	171076907	/nfs/dbraw/zinc/07/69/07/171076907.db2.gz	ZHHJDWKOHYTTFB-UHFFFAOYSA-N	0	0	160.180	0.503	10	30		ACEERN
N#Cc1nc2ccccn2c1N	39135396	171076954	/nfs/dbraw/zinc/07/69/54/171076954.db2.gz	CJHQIOKQKWPFRR-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
O=C1C=N[C@@H](S)S1	39134605	171077093	/nfs/dbraw/zinc/07/70/93/171077093.db2.gz	CLZLWWMCFNJWMN-VKHMYHEASA-N	0	0	133.197	0.544	10	30		ACEERN
N#Cc1scc[n+]1[O-]	39134735	171077117	/nfs/dbraw/zinc/07/71/17/171077117.db2.gz	ALCVSOWBZBHQQX-UHFFFAOYSA-N	0	0	126.140	0.253	10	30		ACEERN
COc1ccc(O)c(C(=O)NO)c1	39214589	171077506	/nfs/dbraw/zinc/07/75/06/171077506.db2.gz	IGTUBZCUDDRCKF-UHFFFAOYSA-N	0	0	183.163	0.520	10	30		ACEERN
N#Cc1c(N)cccc1N	39221244	171077566	/nfs/dbraw/zinc/07/75/66/171077566.db2.gz	BLIPJNHFQUBALY-UHFFFAOYSA-N	0	0	133.154	0.723	10	30		ACEERN
CC(=O)OCC(C)(C)C=O	39244218	171077574	/nfs/dbraw/zinc/07/75/74/171077574.db2.gz	GXYDISAHHSQZRO-UHFFFAOYSA-N	0	0	144.170	0.775	10	30		ACEERN
C=CC(=O)CC(=O)OCC	39243814	171077730	/nfs/dbraw/zinc/07/77/30/171077730.db2.gz	IEZWUJDDYLWKEP-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
N#CCCNN1CCCCC1	39234176	171077753	/nfs/dbraw/zinc/07/77/53/171077753.db2.gz	GZYIMXXVDHMXIW-UHFFFAOYSA-N	0	0	153.229	0.891	10	30		ACEERN
CN(C)c1nc(N)c(C#N)nc1Cl	39293659	171078026	/nfs/dbraw/zinc/07/80/26/171078026.db2.gz	ZYEKTWOTUNMMOM-UHFFFAOYSA-N	0	0	197.629	0.650	10	30		ACEERN
CC(=O)OC(C)(C)C=O	39276417	171078044	/nfs/dbraw/zinc/07/80/44/171078044.db2.gz	BYYPPVMBDPUHHR-UHFFFAOYSA-N	0	0	130.143	0.527	10	30		ACEERN
C[S@@](=O)CCC#N	39271496	171078365	/nfs/dbraw/zinc/07/83/65/171078365.db2.gz	SWOYGFSKKVOVPQ-ZETCQYMHSA-N	0	0	117.173	0.279	10	30		ACEERN
CN(C)c1nc(N)c(C#N)cc1C#N	39305933	171078425	/nfs/dbraw/zinc/07/84/25/171078425.db2.gz	NSLIVVHNPDGPLG-UHFFFAOYSA-N	0	0	187.206	0.473	10	30		ACEERN
CCOC(=O)C[C@@H](C)C=O	39367726	171078836	/nfs/dbraw/zinc/07/88/36/171078836.db2.gz	PTVUASUIMPCWSD-ZCFIWIBFSA-N	0	0	144.170	0.775	10	30		ACEERN
CCO/C=N/CC#N	39438436	171079005	/nfs/dbraw/zinc/07/90/05/171079005.db2.gz	YLTYOIQKVKTJAN-FNORWQNLSA-N	0	0	112.132	0.575	10	30		ACEERN
N#Cc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]	39343538	171079034	/nfs/dbraw/zinc/07/90/34/171079034.db2.gz	GYRHRSFWOQGHKQ-UHFFFAOYSA-N	0	0	194.106	0.770	10	30		ACEERN
C=C[C@H]1[C@@H](C)C(=O)N1C	39073884	171079056	/nfs/dbraw/zinc/07/90/56/171079056.db2.gz	UDWOZMYVRLBNIK-RITPCOANSA-N	0	0	125.171	0.649	10	30		ACEERN
CC#CCC#N	39569503	171079253	/nfs/dbraw/zinc/07/92/53/171079253.db2.gz	OWKRYNJWNLBLNR-UHFFFAOYSA-N	0	0	79.102	0.923	10	30		ACEERN
N#Cc1nc2cccnc2[nH]1	39624127	171079459	/nfs/dbraw/zinc/07/94/59/171079459.db2.gz	SIDWZUBWBHYUEM-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
C=C(C)C(=O)C[NH3+]	39642506	171079510	/nfs/dbraw/zinc/07/95/10/171079510.db2.gz	UYRQGVRKBMIABM-UHFFFAOYSA-N	0	0	99.133	0.090	10	30		ACEERN
N#CC1(N2C(=O)CCC2=O)CCCC1	40365932	171080151	/nfs/dbraw/zinc/08/01/51/171080151.db2.gz	OMUNADLVXAQNMT-UHFFFAOYSA-N	0	0	192.218	0.972	10	30		ACEERN
C=CC(=C)CN1C(=O)C=CC1=O	39081901	171080420	/nfs/dbraw/zinc/08/04/20/171080420.db2.gz	WNWCOLCFWJAFSP-UHFFFAOYSA-N	0	0	163.176	0.654	10	30		ACEERN
NC(=O)c1ccc(C#CCO)s1	40232479	171080772	/nfs/dbraw/zinc/08/07/72/171080772.db2.gz	WBXOWGCKLPDDSW-UHFFFAOYSA-N	0	0	181.216	0.191	10	30		ACEERN
CC(=O)Nc1ccccc1/C(N)=N\O	40369017	171080838	/nfs/dbraw/zinc/08/08/38/171080838.db2.gz	GKVGZKHYAHMODR-UHFFFAOYSA-N	0	0	193.206	0.740	10	30		ACEERN
N#CCNC(=O)c1cc(F)ccc1N	40860025	171081367	/nfs/dbraw/zinc/08/13/67/171081367.db2.gz	GMAQWGSZWKVHPK-UHFFFAOYSA-N	0	0	193.181	0.661	10	30		ACEERN
COc1ccc(O)cc1C(=O)NO	40974511	171081527	/nfs/dbraw/zinc/08/15/27/171081527.db2.gz	VVLCYQFXGFTUDQ-UHFFFAOYSA-N	0	0	183.163	0.520	10	30		ACEERN
N#CCNC(=O)Cc1ccc(N)cc1	40859997	171081537	/nfs/dbraw/zinc/08/15/37/171081537.db2.gz	IHPRDHZENSIQCI-UHFFFAOYSA-N	0	0	189.218	0.451	10	30		ACEERN
NC(=S)N/N=C1\CCCC(=O)C1	40845681	171081882	/nfs/dbraw/zinc/08/18/82/171081882.db2.gz	SFRYLZIOCHYBAU-WEVVVXLNSA-N	0	0	185.252	0.319	10	30	in-vivo	ACEERN
C=CCOC(=O)[C@@H]1C=COC1	39087853	171082332	/nfs/dbraw/zinc/08/23/32/171082332.db2.gz	LYMNTOOZZQLNOG-SSDOTTSWSA-N	0	0	154.165	0.876	10	30		ACEERN
N#Cc1c(F)nc(F)nc1F	39088819	171082383	/nfs/dbraw/zinc/08/23/83/171082383.db2.gz	JOYWMWSTASJQHZ-UHFFFAOYSA-N	0	0	159.070	0.766	10	30		ACEERN
C#CCOC(=O)N1CCCC1	39087769	171082434	/nfs/dbraw/zinc/08/24/34/171082434.db2.gz	JRTVUTADKUCKKX-UHFFFAOYSA-N	0	0	153.181	0.852	10	30		ACEERN
N#C[C@@H](C1CC1)N1CCOCC1	41047666	171082540	/nfs/dbraw/zinc/08/25/40/171082540.db2.gz	JCTUTVSQWWAZRD-VIFPVBQESA-N	0	0	166.224	0.621	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CCO	41605234	171083664	/nfs/dbraw/zinc/08/36/64/171083664.db2.gz	LKSIGEXJFFTXAE-UHFFFAOYSA-N	0	0	178.191	0.021	10	30		ACEERN
N#CC(=S)N1CCOCC1	39124540	171083691	/nfs/dbraw/zinc/08/36/91/171083691.db2.gz	DDIIHQKYMCKJDY-UHFFFAOYSA-N	0	0	156.210	0.170	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CCCO	41605310	171083769	/nfs/dbraw/zinc/08/37/69/171083769.db2.gz	OEPKMKVYKUYJPK-UHFFFAOYSA-N	0	0	192.218	0.411	10	30		ACEERN
C#CCOC(=O)[C@H]1CN1C(C)C	39104209	171083853	/nfs/dbraw/zinc/08/38/53/171083853.db2.gz	GTPYZIUBOCFWGA-HNHGDDPOSA-N	0	0	167.208	0.255	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2	41634894	171083877	/nfs/dbraw/zinc/08/38/77/171083877.db2.gz	UKYAJWROTDTYEP-KXUCPTDWSA-N	0	0	175.231	0.948	10	30		ACEERN
CC(=O)C=C(N)c1cc(C)no1	39113248	171083978	/nfs/dbraw/zinc/08/39/78/171083978.db2.gz	AOSDPGIVKPCDHK-QPJJXVBHSA-N	0	0	166.180	0.872	10	30		ACEERN
C#CCOC(=O)[C@@H]1CN1C(C)C	39104210	171084002	/nfs/dbraw/zinc/08/40/02/171084002.db2.gz	GTPYZIUBOCFWGA-PEHGTWAWSA-N	0	0	167.208	0.255	10	30		ACEERN
N#Cc1n[nH]c2nc(F)ccc12	39116123	171084167	/nfs/dbraw/zinc/08/41/67/171084167.db2.gz	CHIMJWCBUYESMO-UHFFFAOYSA-N	0	0	162.127	0.969	10	30		ACEERN
CC(=O)OCC1=COCCC1=O	196439737	171084240	/nfs/dbraw/zinc/08/42/40/171084240.db2.gz	FULJYOHNTHCAOL-UHFFFAOYSA-N	0	0	170.164	0.423	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CC#N	41605154	171084263	/nfs/dbraw/zinc/08/42/63/171084263.db2.gz	ZYDCEYQTKCGYJM-UHFFFAOYSA-N	0	0	173.175	0.552	10	30		ACEERN
C#CCOC(=O)N1CCN(C)CC1	39114350	171084274	/nfs/dbraw/zinc/08/42/74/171084274.db2.gz	AVIYNDLEMJZVLE-UHFFFAOYSA-N	0	0	182.223	0.004	10	30		ACEERN
C=C[C@@H]1[C@@H](O)CC(=O)N1C(C)C	39104330	171084365	/nfs/dbraw/zinc/08/43/65/171084365.db2.gz	SYGVCKJRVLGCMU-SFYZADRCSA-N	0	0	169.224	0.543	10	30		ACEERN
N#Cc1nc2c(nc1N)CCCC2	39113956	171084607	/nfs/dbraw/zinc/08/46/07/171084607.db2.gz	FAKGCKOZPXIUAO-UHFFFAOYSA-N	0	0	174.207	0.809	10	30		ACEERN
C#CCN1[C@@H](C)COC[C@H]1C	39136770	171084654	/nfs/dbraw/zinc/08/46/54/171084654.db2.gz	OGTIBHJHAXJJSR-DTORHVGOSA-N	0	0	153.225	0.729	10	30		ACEERN
COC1=CC(=O)SC1	39250135	171084669	/nfs/dbraw/zinc/08/46/69/171084669.db2.gz	DJKPLEJCYVMHGI-UHFFFAOYSA-N	0	0	130.168	0.790	10	30		ACEERN
N#CCCC(=O)N1CCCC1	39168119	171084694	/nfs/dbraw/zinc/08/46/94/171084694.db2.gz	WXMWVOPNBGFLAD-UHFFFAOYSA-N	0	0	152.197	0.913	10	30		ACEERN
N#Cc1sc(=S)[nH]c1N	39134759	171084848	/nfs/dbraw/zinc/08/48/48/171084848.db2.gz	KRSHFBACRSBCBN-UHFFFAOYSA-N	0	0	157.223	0.886	10	30		ACEERN
C#CCN1[C@H](C)COC[C@H]1C	39136772	171084930	/nfs/dbraw/zinc/08/49/30/171084930.db2.gz	OGTIBHJHAXJJSR-RKDXNWHRSA-N	0	0	153.225	0.729	10	30		ACEERN
COc1ccc(OC)c(C(N)=NN)c1	42013657	171085138	/nfs/dbraw/zinc/08/51/38/171085138.db2.gz	RTQWWHZWCZNJPY-UHFFFAOYSA-N	0	0	195.222	0.283	10	30		ACEERN
C#CCN1[C@@H](C)COC[C@@H]1C	39136771	171085257	/nfs/dbraw/zinc/08/52/57/171085257.db2.gz	OGTIBHJHAXJJSR-IUCAKERBSA-N	0	0	153.225	0.729	10	30		ACEERN
N#Cc1ccc(OCC(N)=O)c(N)c1	42410762	171085444	/nfs/dbraw/zinc/08/54/44/171085444.db2.gz	BCSWIFZGKZOHAT-UHFFFAOYSA-N	0	0	191.190	0.005	10	30		ACEERN
CC1(C)COCCN1C[C@H]1CO1	42462034	171085469	/nfs/dbraw/zinc/08/54/69/171085469.db2.gz	QQXLBCANFRSMHC-QMMMGPOBSA-N	0	0	171.240	0.496	10	30		ACEERN
CC1(C)COCCN1C[C@@H]1CO1	42462032	171085712	/nfs/dbraw/zinc/08/57/12/171085712.db2.gz	QQXLBCANFRSMHC-MRVPVSSYSA-N	0	0	171.240	0.496	10	30		ACEERN
N#CCCN(C1CC1)[C@@H]1CCOC1=O	42359526	171085933	/nfs/dbraw/zinc/08/59/33/171085933.db2.gz	HENBFYDJEGJVJY-SECBINFHSA-N	0	0	194.234	0.680	10	30		ACEERN
N#Cc1ccc2[nH]nc(CO)c2c1	42689722	171086860	/nfs/dbraw/zinc/08/68/60/171086860.db2.gz	IFCAZMWKVGBJQQ-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
N#CCCN(C(=O)CC#N)C1CC1	42549678	171086898	/nfs/dbraw/zinc/08/68/98/171086898.db2.gz	AXBOFVAMPJCYRF-UHFFFAOYSA-N	0	0	177.207	0.805	10	30		ACEERN
N#CCCN(C(N)=S)C1CC1	42549675	171086925	/nfs/dbraw/zinc/08/69/25/171086925.db2.gz	DQCWAPBJXFEONR-UHFFFAOYSA-N	0	0	169.253	0.608	10	30		ACEERN
N#CCCN(C(N)=O)C1CC1	42548907	171086937	/nfs/dbraw/zinc/08/69/37/171086937.db2.gz	YZWCDHNWHIGMKJ-UHFFFAOYSA-N	0	0	153.185	0.443	10	30		ACEERN
Cc1ccc(C#N)c(-n2cncn2)n1	43399938	171087258	/nfs/dbraw/zinc/08/72/58/171087258.db2.gz	RQJHQEHDJLZJCL-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
Cc1ccc(C#N)c(OCCO)n1	43400349	171087470	/nfs/dbraw/zinc/08/74/70/171087470.db2.gz	HPSVJBFTYUKPQE-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
Cc1ccc(C#N)c(NCC(N)=O)n1	43395389	171087526	/nfs/dbraw/zinc/08/75/26/171087526.db2.gz	OABKVYPUYNQDPQ-UHFFFAOYSA-N	0	0	190.206	0.159	10	30		ACEERN
C[N@@H+]1CCc2[n-]c(=O)c(C#N)cc2C1	43404460	171087671	/nfs/dbraw/zinc/08/76/71/171087671.db2.gz	PHGPAQRESWMPGI-UHFFFAOYSA-N	0	0	189.218	0.234	10	30		ACEERN
CN(C)C(=O)CCCC#N	43453293	171087837	/nfs/dbraw/zinc/08/78/37/171087837.db2.gz	AUPMIDNFEDWWRM-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
N#CCCO[N+](=O)[O-]	44184466	171088762	/nfs/dbraw/zinc/08/87/62/171088762.db2.gz	BDNSGTIGJHXLLC-UHFFFAOYSA-N	0	0	116.076	0.108	10	30		ACEERN
CCOC(=O)CSCC=O	43803888	171088891	/nfs/dbraw/zinc/08/88/91/171088891.db2.gz	WYVQMKDVIPFVMQ-UHFFFAOYSA-N	0	0	162.210	0.482	10	30		ACEERN
N#Cc1ccc([C@H]([NH3+])CC(N)=O)cc1	44250498	171089965	/nfs/dbraw/zinc/08/99/65/171089965.db2.gz	LURXBNCBGPMZKE-SECBINFHSA-N	0	0	189.218	0.433	10	30		ACEERN
N#Cc1ccc([C@@H]([NH3+])CC(N)=O)cc1	44250500	171090015	/nfs/dbraw/zinc/09/00/15/171090015.db2.gz	LURXBNCBGPMZKE-VIFPVBQESA-N	0	0	189.218	0.433	10	30		ACEERN
C#CCCN(C)CC#N	45050375	171091110	/nfs/dbraw/zinc/09/11/10/171091110.db2.gz	QQZFAJNTRIAFCR-UHFFFAOYSA-N	0	0	122.171	0.465	10	30		ACEERN
CC(C)OC(=O)N(C)CC#N	45049540	171091174	/nfs/dbraw/zinc/09/11/74/171091174.db2.gz	MTNYOMLDPUVNAL-UHFFFAOYSA-N	0	0	156.185	0.987	10	30		ACEERN
N#Cc1nc2c(cc1F)CC(=O)N2	44712714	171091393	/nfs/dbraw/zinc/09/13/93/171091393.db2.gz	MHJDXNQYBWRYSV-UHFFFAOYSA-N	0	0	177.138	0.587	10	30		ACEERN
CN(C)C(=O)C1(/C(N)=N/O)CCCC1	44784659	171091470	/nfs/dbraw/zinc/09/14/70/171091470.db2.gz	SLPTZFORKMTYIG-UHFFFAOYSA-N	0	0	199.254	0.381	10	30		ACEERN
Cc1ccc(C(N)=O)cc1C#N	149173117	344062992	/nfs/dbraw/zinc/06/29/92/344062992.db2.gz	FMQQPGDIFVTPJZ-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C#CCNC(=O)[C@@H](C#N)C(C)C	44812624	171091500	/nfs/dbraw/zinc/09/15/00/171091500.db2.gz	PYLDJFRHZRPBLB-QMMMGPOBSA-N	0	0	164.208	0.532	10	30		ACEERN
C#CCCN(CC)CC#N	45061208	171091652	/nfs/dbraw/zinc/09/16/52/171091652.db2.gz	IXJNIDWMUOLAJO-UHFFFAOYSA-N	0	0	136.198	0.855	10	30		ACEERN
N#C[C@H](N)CN1CCCCCC1	45307228	171092021	/nfs/dbraw/zinc/09/20/21/171092021.db2.gz	KPHTZGDMMLAKKF-VIFPVBQESA-N	0	0	167.256	0.713	10	30		ACEERN
N#C[C@@H](N)CN1CCCCCC1	45307226	171092028	/nfs/dbraw/zinc/09/20/28/171092028.db2.gz	KPHTZGDMMLAKKF-SECBINFHSA-N	0	0	167.256	0.713	10	30		ACEERN
N#C[C@H](N)Cn1cc(Cl)cn1	45322247	171092067	/nfs/dbraw/zinc/09/20/67/171092067.db2.gz	PUPXXQGLNXAOEY-LURJTMIESA-N	0	0	170.603	0.387	10	30		ACEERN
O=C(/C=C/c1cccnc1)NO	45261279	171092224	/nfs/dbraw/zinc/09/22/24/171092224.db2.gz	PUSXCHADPRFLCE-ONEGZZNKSA-N	0	0	164.164	0.600	10	30		ACEERN
N#C[C@H](N)Cn1cnc2ccccc21	45321803	171092253	/nfs/dbraw/zinc/09/22/53/171092253.db2.gz	WFOYRWFMYFIYQA-QMMMGPOBSA-N	0	0	186.218	0.887	10	30		ACEERN
N#C[C@@H](N)CN1CCCCC1	45307432	171092263	/nfs/dbraw/zinc/09/22/63/171092263.db2.gz	OTJOCYBNLHYGMA-MRVPVSSYSA-N	0	0	153.229	0.323	10	30		ACEERN
CC1(C)C[C@@H]1NC(=O)C/C(N)=N/O	45140405	171092309	/nfs/dbraw/zinc/09/23/09/171092309.db2.gz	GCWGAAKOTFPECF-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
CCCN[C@@H](C#N)COC	45326657	171092336	/nfs/dbraw/zinc/09/23/36/171092336.db2.gz	WLRAFTXEDYCXCR-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
N#C[C@H](N)CN1CCCCC1	45307434	171092384	/nfs/dbraw/zinc/09/23/84/171092384.db2.gz	OTJOCYBNLHYGMA-QMMMGPOBSA-N	0	0	153.229	0.323	10	30		ACEERN
N#C[C@@H](N)CN1CCc2ccccc21	45306158	171092419	/nfs/dbraw/zinc/09/24/19/171092419.db2.gz	BOOCBSRRFXEBEE-SNVBAGLBSA-N	0	0	187.246	0.900	10	30		ACEERN
C#CCCN(C)[C@H](C)C#N	45143985	171092448	/nfs/dbraw/zinc/09/24/48/171092448.db2.gz	PIMJXLPQLJBZHQ-MRVPVSSYSA-N	0	0	136.198	0.854	10	30		ACEERN
CCCN[C@@H](C#N)CN1CCCC1	45306629	171092452	/nfs/dbraw/zinc/09/24/52/171092452.db2.gz	CSMOUNKUKKYBHY-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
N#C[C@@H](N)COCC(F)(F)F	45326568	171092463	/nfs/dbraw/zinc/09/24/63/171092463.db2.gz	QZCMYYPQFIZRPM-SCSAIBSYSA-N	0	0	168.118	0.416	10	30		ACEERN
N#C[C@@H](N)Cn1cc(Cl)cn1	45322244	171092482	/nfs/dbraw/zinc/09/24/82/171092482.db2.gz	PUPXXQGLNXAOEY-ZCFIWIBFSA-N	0	0	170.603	0.387	10	30		ACEERN
N#C[C@H](N)COCC1CC1	45326358	171092487	/nfs/dbraw/zinc/09/24/87/171092487.db2.gz	QLYNKQNNZBAYRG-ZETCQYMHSA-N	0	0	140.186	0.264	10	30		ACEERN
N#C[C@H](N)COC1CCCC1	45326497	171092510	/nfs/dbraw/zinc/09/25/10/171092510.db2.gz	VZTWWJJQPLXBBJ-ZETCQYMHSA-N	0	0	154.213	0.796	10	30		ACEERN
N#C[C@@H](N)Cn1cnc2ccccc21	45321801	171092536	/nfs/dbraw/zinc/09/25/36/171092536.db2.gz	WFOYRWFMYFIYQA-MRVPVSSYSA-N	0	0	186.218	0.887	10	30		ACEERN
N#C[C@H](N)COCC(F)(F)F	45326570	171092539	/nfs/dbraw/zinc/09/25/39/171092539.db2.gz	QZCMYYPQFIZRPM-BYPYZUCNSA-N	0	0	168.118	0.416	10	30		ACEERN
O=C(/C=C/c1ccccn1)NO	45257537	171092585	/nfs/dbraw/zinc/09/25/85/171092585.db2.gz	GTQUBNCMVQFYPJ-SNAWJCMRSA-N	0	0	164.164	0.600	10	30		ACEERN
CC1(C)COCCN1C[C@@](C)(N)C#N	45177481	171092621	/nfs/dbraw/zinc/09/26/21/171092621.db2.gz	LNJIMFCTTRAEOG-JTQLQIEISA-N	0	0	197.282	0.338	10	30		ACEERN
C#CCCN(C)[C@@H](C)C#N	45143983	171092709	/nfs/dbraw/zinc/09/27/09/171092709.db2.gz	PIMJXLPQLJBZHQ-QMMMGPOBSA-N	0	0	136.198	0.854	10	30		ACEERN
NC1=CC(=O)c2nc3ccccc3n21	45238385	171092722	/nfs/dbraw/zinc/09/27/22/171092722.db2.gz	VJJURAGXPYFOOK-UHFFFAOYSA-N	0	0	185.186	0.990	10	30		ACEERN
CC1(C)C[C@H]1NC(=O)C/C(N)=N/O	45140407	171092740	/nfs/dbraw/zinc/09/27/40/171092740.db2.gz	GCWGAAKOTFPECF-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
N#C[C@H](N)CN1CCc2ccccc21	45306159	171092749	/nfs/dbraw/zinc/09/27/49/171092749.db2.gz	BOOCBSRRFXEBEE-JTQLQIEISA-N	0	0	187.246	0.900	10	30		ACEERN
CC1(C)COCCN1C[C@](C)(N)C#N	45177479	171092767	/nfs/dbraw/zinc/09/27/67/171092767.db2.gz	LNJIMFCTTRAEOG-SNVBAGLBSA-N	0	0	197.282	0.338	10	30		ACEERN
N#C[C@@H](N)COCC1CC1	45326357	171092781	/nfs/dbraw/zinc/09/27/81/171092781.db2.gz	QLYNKQNNZBAYRG-SSDOTTSWSA-N	0	0	140.186	0.264	10	30		ACEERN
N#C[C@@H](N)COC1CCCC1	45326494	171092788	/nfs/dbraw/zinc/09/27/88/171092788.db2.gz	VZTWWJJQPLXBBJ-SSDOTTSWSA-N	0	0	154.213	0.796	10	30		ACEERN
N#C[C@@H](N)CSc1nncs1	45365226	171093060	/nfs/dbraw/zinc/09/30/60/171093060.db2.gz	SZOJUAXYFASJEJ-SCSAIBSYSA-N	0	0	186.265	0.481	10	30		ACEERN
COC1=CC(=O)C(C)(C)[C@@H](O)C1	45817223	171093078	/nfs/dbraw/zinc/09/30/78/171093078.db2.gz	NKRXFWMICLXWOH-QMMMGPOBSA-N	0	0	170.208	0.877	10	30		ACEERN
N#Cc1ccc2ncc(=O)[nH]c2c1	45823647	171093127	/nfs/dbraw/zinc/09/31/27/171093127.db2.gz	FYNULFVNOICGRQ-UHFFFAOYSA-N	0	0	171.159	0.795	10	30		ACEERN
N#C[C@@H](N)CSc1ncccn1	45365549	171093134	/nfs/dbraw/zinc/09/31/34/171093134.db2.gz	DXTGPQLDDVECKH-ZCFIWIBFSA-N	0	0	180.236	0.420	10	30		ACEERN
N#C[C@H](N)CSc1nncs1	45365229	171093277	/nfs/dbraw/zinc/09/32/77/171093277.db2.gz	SZOJUAXYFASJEJ-BYPYZUCNSA-N	0	0	186.265	0.481	10	30		ACEERN
CCO/N=C1\C(=O)ON=C1C	45814052	171093401	/nfs/dbraw/zinc/09/34/01/171093401.db2.gz	UCDGHFNJRYTQOH-YVMONPNESA-N	0	0	156.141	0.312	10	30		ACEERN
N#Cc1ccc2[nH]c(=O)cnc2c1	45823648	171093451	/nfs/dbraw/zinc/09/34/51/171093451.db2.gz	HYIHNBVCPAPJKH-UHFFFAOYSA-N	0	0	171.159	0.795	10	30		ACEERN
N#C[C@H](N)CSc1ncccn1	45365552	171093472	/nfs/dbraw/zinc/09/34/72/171093472.db2.gz	DXTGPQLDDVECKH-LURJTMIESA-N	0	0	180.236	0.420	10	30		ACEERN
COC1=CC(=O)C(C)(C)[C@H](O)C1	45817221	171093573	/nfs/dbraw/zinc/09/35/73/171093573.db2.gz	NKRXFWMICLXWOH-MRVPVSSYSA-N	0	0	170.208	0.877	10	30		ACEERN
O=C1C=C(CO)CCC1	45817212	171093581	/nfs/dbraw/zinc/09/35/81/171093581.db2.gz	IEFWKEGYWWNDGB-UHFFFAOYSA-N	0	0	126.155	0.658	10	30		ACEERN
NC1=CC(=O)c2cccc(O)c2C1=O	49068341	171093710	/nfs/dbraw/zinc/09/37/10/171093710.db2.gz	HKKUCSOJXQMYHX-UHFFFAOYSA-N	0	0	189.170	0.614	10	30		ACEERN
N#CCCNC(=O)C1CC1	48521431	171093867	/nfs/dbraw/zinc/09/38/67/171093867.db2.gz	JJAVPERYCAJKFB-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
N#CCCCCn1cnc(N)n1	49578606	171094542	/nfs/dbraw/zinc/09/45/42/171094542.db2.gz	BAZFSIVELWHYKT-UHFFFAOYSA-N	0	0	165.200	0.554	10	30		ACEERN
N#CCCCCn1cncn1	49579474	171094703	/nfs/dbraw/zinc/09/47/03/171094703.db2.gz	VNJZVMSAJLEQER-UHFFFAOYSA-N	0	0	150.185	0.972	10	30		ACEERN
N#Cc1ccccc1NC[C@@H](O)CO	49806846	171095136	/nfs/dbraw/zinc/09/51/36/171095136.db2.gz	AZNXTGOLUKBIJQ-SECBINFHSA-N	0	0	192.218	0.323	10	30		ACEERN
N#CCCC(=O)N1CCOCC1	49804890	171095194	/nfs/dbraw/zinc/09/51/94/171095194.db2.gz	BFHIWWWJBFSBLW-UHFFFAOYSA-N	0	0	168.196	0.149	10	30		ACEERN
COC(=O)[C@H]1CCCN1[C@@H](C)C#N	50048518	171095531	/nfs/dbraw/zinc/09/55/31/171095531.db2.gz	XIYKHVHAVUPXTB-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
Cc1ccc(C#N)cc1NCC(N)=O	50430416	171096623	/nfs/dbraw/zinc/09/66/23/171096623.db2.gz	ZEVCVFHCTNXNSP-UHFFFAOYSA-N	0	0	189.218	0.764	10	30		ACEERN
N#C[C@@H](N)COC1CCC1	50521390	171096671	/nfs/dbraw/zinc/09/66/71/171096671.db2.gz	XHRFTBNLBZJRQR-ZCFIWIBFSA-N	0	0	140.186	0.406	10	30		ACEERN
N#C[C@@H](N)CN1Cc2ccccc2C1	50912121	171096690	/nfs/dbraw/zinc/09/66/90/171096690.db2.gz	FKJCQFAGDZAOFK-LLVKDONJSA-N	0	0	187.246	0.853	10	30		ACEERN
N#C[C@H](N)CN1Cc2ccccc2C1	50912122	171096784	/nfs/dbraw/zinc/09/67/84/171096784.db2.gz	FKJCQFAGDZAOFK-NSHDSACASA-N	0	0	187.246	0.853	10	30		ACEERN
N#C[C@@H](N)Cn1ncc2ccccc21	50527904	171096858	/nfs/dbraw/zinc/09/68/58/171096858.db2.gz	TWSKPSYIWAMJAY-SECBINFHSA-N	0	0	186.218	0.887	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCCO1	50973615	171096894	/nfs/dbraw/zinc/09/68/94/171096894.db2.gz	GYSQEKRSWFVXGP-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
N#C[C@H](N)COC1CCC1	50521391	171097025	/nfs/dbraw/zinc/09/70/25/171097025.db2.gz	XHRFTBNLBZJRQR-LURJTMIESA-N	0	0	140.186	0.406	10	30		ACEERN
N#C[C@H](N)Cn1ncc2ccccc21	50527907	171097093	/nfs/dbraw/zinc/09/70/93/171097093.db2.gz	TWSKPSYIWAMJAY-VIFPVBQESA-N	0	0	186.218	0.887	10	30		ACEERN
Cc1ccc(C#N)c(S(N)(=O)=O)c1	51596123	171097248	/nfs/dbraw/zinc/09/72/48/171097248.db2.gz	SOTIXMUHJHUUCP-UHFFFAOYSA-N	0	0	196.231	0.514	10	30		ACEERN
Cc1ccc(C#N)c(NCC(N)=O)c1	51578663	171097280	/nfs/dbraw/zinc/09/72/80/171097280.db2.gz	DYKKWFUPCXACJD-UHFFFAOYSA-N	0	0	189.218	0.764	10	30		ACEERN
N#C[C@@H](N)COCC1CCOCC1	52156905	171097421	/nfs/dbraw/zinc/09/74/21/171097421.db2.gz	UFCVXNZUMSTQIJ-SECBINFHSA-N	0	0	184.239	0.280	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCCC[C@@H]1O	52010015	171097445	/nfs/dbraw/zinc/09/74/45/171097445.db2.gz	ZGCJWNYYMKLVNC-SFYZADRCSA-N	0	0	182.223	0.320	10	30		ACEERN
CCC#Cc1ccnc(N)n1	51971760	171097850	/nfs/dbraw/zinc/09/78/50/171097850.db2.gz	MDVZOGIOOCCPTE-UHFFFAOYSA-N	0	0	147.181	0.820	10	30		ACEERN
N#CC1(NCCO)CCSCC1	53708168	171098423	/nfs/dbraw/zinc/09/84/23/171098423.db2.gz	ORGNKEFIZKVWMW-UHFFFAOYSA-N	0	0	186.280	0.358	10	30		ACEERN
N#CC1(NCCCO)CCC1	53708970	171098680	/nfs/dbraw/zinc/09/86/80/171098680.db2.gz	QGMRZFTZEFHQEP-UHFFFAOYSA-N	0	0	154.213	0.405	10	30		ACEERN
N#Cc1nccnc1-n1cc(N)cn1	54378877	171099502	/nfs/dbraw/zinc/09/95/02/171099502.db2.gz	FNXAOOFGRQIRMO-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1nccnc1-n1ccc(N)n1	54378880	171099561	/nfs/dbraw/zinc/09/95/61/171099561.db2.gz	VTEZKSGZFZGHJF-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CCC#N	57835546	171099843	/nfs/dbraw/zinc/09/98/43/171099843.db2.gz	GHUXXTWTZZVVLX-UHFFFAOYSA-N	0	0	187.202	0.942	10	30		ACEERN
N#CCCNC(=O)c1csc(N)n1	55185357	171099919	/nfs/dbraw/zinc/09/99/19/171099919.db2.gz	RTYDNZGOCFDZOH-UHFFFAOYSA-N	0	0	196.235	0.369	10	30		ACEERN
OCCN=Nc1nc2ccccc2[nH]1	57353856	171100543	/nfs/dbraw/zinc/10/05/43/171100543.db2.gz	AEAXEWDLJQZEJW-BJMVGYQFSA-N	0	0	190.206	0.953	10	30		ACEERN
N#C[C@@H](NN)c1cccs1	58517643	171100614	/nfs/dbraw/zinc/10/06/14/171100614.db2.gz	AVAJAKJYVSQQJO-RXMQYKEDSA-N	0	0	153.210	0.776	10	30		ACEERN
N#C[C@@H](NN)c1ccncc1	58517573	171100646	/nfs/dbraw/zinc/10/06/46/171100646.db2.gz	ONWAYZHUNFCFQC-SSDOTTSWSA-N	0	0	148.169	0.110	10	30		ACEERN
N#C[C@H](NN)c1ccco1	58517501	171100705	/nfs/dbraw/zinc/10/07/05/171100705.db2.gz	NTFKEKHLFOIAPB-YFKPBYRVSA-N	0	0	137.142	0.308	10	30		ACEERN
N#C[C@@H](NN)c1ccccn1	58517565	171100714	/nfs/dbraw/zinc/10/07/14/171100714.db2.gz	CTSPQAZHLIZJBC-SSDOTTSWSA-N	0	0	148.169	0.110	10	30		ACEERN
N#C[C@@H](NN)c1cccnc1	58517569	171100744	/nfs/dbraw/zinc/10/07/44/171100744.db2.gz	OKULJAPHLHQNTP-SSDOTTSWSA-N	0	0	148.169	0.110	10	30		ACEERN
N#C[C@@H](NN)c1ccccc1F	58518021	171100751	/nfs/dbraw/zinc/10/07/51/171100751.db2.gz	QKRMMLNUWSFYJK-MRVPVSSYSA-N	0	0	165.171	0.854	10	30		ACEERN
N#C[C@H](NN)c1cccs1	58517645	171100782	/nfs/dbraw/zinc/10/07/82/171100782.db2.gz	AVAJAKJYVSQQJO-YFKPBYRVSA-N	0	0	153.210	0.776	10	30		ACEERN
N#C[C@H](NN)c1ccc(F)cc1	58518027	171100804	/nfs/dbraw/zinc/10/08/04/171100804.db2.gz	ITNIGZJLTRNERD-QMMMGPOBSA-N	0	0	165.171	0.854	10	30		ACEERN
N#C[C@H](NN)c1cccnc1	58517572	171100807	/nfs/dbraw/zinc/10/08/07/171100807.db2.gz	OKULJAPHLHQNTP-ZETCQYMHSA-N	0	0	148.169	0.110	10	30		ACEERN
NC(=S)CS	58260271	171100829	/nfs/dbraw/zinc/10/08/29/171100829.db2.gz	AAVDOHSLOUGPMW-UHFFFAOYSA-N	0	0	107.203	0.202	10	30		ACEERN
N#C[C@H](NN)c1ccccc1	58517563	171100868	/nfs/dbraw/zinc/10/08/68/171100868.db2.gz	YAPLCZFPZDPMEY-QMMMGPOBSA-N	0	0	147.181	0.715	10	30		ACEERN
N#C[C@@H](NN)c1ccccc1	58517561	171100883	/nfs/dbraw/zinc/10/08/83/171100883.db2.gz	YAPLCZFPZDPMEY-MRVPVSSYSA-N	0	0	147.181	0.715	10	30		ACEERN
N#C[C@H](NN)c1ccccc1F	58518023	171100923	/nfs/dbraw/zinc/10/09/23/171100923.db2.gz	QKRMMLNUWSFYJK-QMMMGPOBSA-N	0	0	165.171	0.854	10	30		ACEERN
CC(=O)CSCC#N	58254590	171100959	/nfs/dbraw/zinc/10/09/59/171100959.db2.gz	AVPUPBDBVMKRIK-UHFFFAOYSA-N	0	0	129.184	0.832	10	30		ACEERN
N#C[C@H](NN)c1ccccn1	58517567	171101011	/nfs/dbraw/zinc/10/10/11/171101011.db2.gz	CTSPQAZHLIZJBC-ZETCQYMHSA-N	0	0	148.169	0.110	10	30		ACEERN
N#C[C@@H](NN)c1ccco1	58517500	171101013	/nfs/dbraw/zinc/10/10/13/171101013.db2.gz	NTFKEKHLFOIAPB-RXMQYKEDSA-N	0	0	137.142	0.308	10	30		ACEERN
N#C[C@H](NN)c1ccncc1	58517575	171101044	/nfs/dbraw/zinc/10/10/44/171101044.db2.gz	ONWAYZHUNFCFQC-ZETCQYMHSA-N	0	0	148.169	0.110	10	30		ACEERN
N#CCCCS(=O)(=O)CC#N	58263374	171101064	/nfs/dbraw/zinc/10/10/64/171101064.db2.gz	VANXSGUEIWNBRL-UHFFFAOYSA-N	0	0	172.209	0.229	10	30		ACEERN
NC(=S)CCS	58259832	171101073	/nfs/dbraw/zinc/10/10/73/171101073.db2.gz	LIOWVXFYNSJHEB-UHFFFAOYSA-N	0	0	121.230	0.592	10	30		ACEERN
COc1ccccc1[C@@H](C#N)NN	58519061	171101118	/nfs/dbraw/zinc/10/11/18/171101118.db2.gz	GRVLRDGGWTYDBD-MRVPVSSYSA-N	0	0	177.207	0.723	10	30		ACEERN
N#C[C@@H](NN)c1ccc(F)cc1	58518025	171101120	/nfs/dbraw/zinc/10/11/20/171101120.db2.gz	ITNIGZJLTRNERD-MRVPVSSYSA-N	0	0	165.171	0.854	10	30		ACEERN
N#C[C@@H](NN)c1ccc2c(c1)OCO2	58521370	171101559	/nfs/dbraw/zinc/10/15/59/171101559.db2.gz	MWIWWTOMCJEHAC-SSDOTTSWSA-N	0	0	191.190	0.443	10	30		ACEERN
O=S1CCC(=NO)CC1	58824778	171101563	/nfs/dbraw/zinc/10/15/63/171101563.db2.gz	JRTHTWZUFSCNGB-UHFFFAOYSA-N	0	0	147.199	0.359	10	30		ACEERN
N#C[C@H](NN)c1ccc2c(c1)OCO2	58521371	171101719	/nfs/dbraw/zinc/10/17/19/171101719.db2.gz	MWIWWTOMCJEHAC-ZETCQYMHSA-N	0	0	191.190	0.443	10	30		ACEERN
N#Cc1ncc2[nH]ccc2n1	59856955	171102118	/nfs/dbraw/zinc/10/21/18/171102118.db2.gz	QQVKXKOLJXGZCT-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
C#CCN1CCn2ccnc2C1	60394360	171102295	/nfs/dbraw/zinc/10/22/95/171102295.db2.gz	FRMDFQBHDICSNB-UHFFFAOYSA-N	0	0	161.208	0.332	10	30		ACEERN
N#Cc1ncc2c[nH]nc2n1	59856994	171102338	/nfs/dbraw/zinc/10/23/38/171102338.db2.gz	CDNUENCAQIWLAV-UHFFFAOYSA-N	0	0	145.125	0.225	10	30		ACEERN
N#CCCN1CCn2ccnc2C1	60394372	171102342	/nfs/dbraw/zinc/10/23/42/171102342.db2.gz	ZTQFWHAODASNPX-UHFFFAOYSA-N	0	0	176.223	0.612	10	30		ACEERN
N#Cc1ncc(N)cc1N	59823219	171102355	/nfs/dbraw/zinc/10/23/55/171102355.db2.gz	YUJIMZVDTNCSEI-UHFFFAOYSA-N	0	0	134.142	0.118	10	30		ACEERN
N#C[C@H](N)CC[NH+]1CCCCC1	62369099	171103035	/nfs/dbraw/zinc/10/30/35/171103035.db2.gz	WEFUSXCHYBTSKH-SECBINFHSA-N	0	0	167.256	0.713	10	30		ACEERN
N#C[C@@H](N)CSC1CCOCC1	62056301	171103122	/nfs/dbraw/zinc/10/31/22/171103122.db2.gz	DPWVHFKCXORLMG-SSDOTTSWSA-N	0	0	186.280	0.749	10	30		ACEERN
N#C[C@@H](N)CC[NH+]1CCCCC1	62369096	171103149	/nfs/dbraw/zinc/10/31/49/171103149.db2.gz	WEFUSXCHYBTSKH-VIFPVBQESA-N	0	0	167.256	0.713	10	30		ACEERN
N#C[C@H](N)CSC1CCOCC1	62056302	171103178	/nfs/dbraw/zinc/10/31/78/171103178.db2.gz	DPWVHFKCXORLMG-ZETCQYMHSA-N	0	0	186.280	0.749	10	30		ACEERN
N#C[C@@H](CO)c1cnccn1	63064394	171103523	/nfs/dbraw/zinc/10/35/23/171103523.db2.gz	BPHIOMWSRBKRID-LURJTMIESA-N	0	0	149.153	0.076	10	30		ACEERN
N#C[C@@H](CO)CC1CCOCC1	63064174	171103864	/nfs/dbraw/zinc/10/38/64/171103864.db2.gz	DPMUSIOJOFZEFU-VIFPVBQESA-N	0	0	169.224	0.935	10	30		ACEERN
O=S1(=O)CC[C@@H](CCS)C1	64873923	171104625	/nfs/dbraw/zinc/10/46/25/171104625.db2.gz	BOYDZQAIPKHHSX-ZCFIWIBFSA-N	0	0	180.294	0.741	10	30		ACEERN
C=CCOC(=O)Nc1nc(C=O)c[nH]1	90750708	171105685	/nfs/dbraw/zinc/10/56/85/171105685.db2.gz	RPSILPLSNDYIDN-UHFFFAOYSA-N	0	0	195.178	0.957	10	30		ACEERN
CCC#CC[C@@H](N)C(=O)OCC	90412077	171105724	/nfs/dbraw/zinc/10/57/24/171105724.db2.gz	NZHKRCAFAYHRIG-MRVPVSSYSA-N	0	0	169.224	0.680	10	30		ACEERN
CCC#CC[C@H](N)C(=O)OCC	90412075	171106000	/nfs/dbraw/zinc/10/60/00/171106000.db2.gz	NZHKRCAFAYHRIG-QMMMGPOBSA-N	0	0	169.224	0.680	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCOC1	71023849	171106342	/nfs/dbraw/zinc/10/63/42/171106342.db2.gz	GKJFBFXBCRQTCS-ZETCQYMHSA-N	0	0	168.196	0.195	10	30		ACEERN
S[C@H]1CCOC1	70962685	171106718	/nfs/dbraw/zinc/10/67/18/171106718.db2.gz	YBOQHGVVMRFVDJ-BYPYZUCNSA-N	0	0	104.174	0.705	10	30	in-vitro	ACEERN
N#CCC(=O)N[C@@H]1CCCOC1	71023851	171106784	/nfs/dbraw/zinc/10/67/84/171106784.db2.gz	GKJFBFXBCRQTCS-SSDOTTSWSA-N	0	0	168.196	0.195	10	30		ACEERN
O=S1(=O)CC[C@@H](CS)C1	71482781	171107548	/nfs/dbraw/zinc/10/75/48/171107548.db2.gz	UVQOFUWMWSZJBH-YFKPBYRVSA-N	0	0	166.267	0.351	10	30		ACEERN
COC1=CC(=O)S[C@@H](CO)C1	71281380	171107565	/nfs/dbraw/zinc/10/75/65/171107565.db2.gz	LDZGBXIHQQUFKM-ZCFIWIBFSA-N	0	0	174.221	0.541	10	30		ACEERN
CC(C)O[C@@H]1C=CC(=O)[C@@H](CO)O1	71295133	171107568	/nfs/dbraw/zinc/10/75/68/171107568.db2.gz	NSPVEVLYMPFCCF-BDAKNGLRSA-N	0	0	186.207	0.254	10	30		ACEERN
N#Cc1c(F)ccc([C@H]([NH3+])CN)c1[O-]	72200437	171109106	/nfs/dbraw/zinc/10/91/06/171109106.db2.gz	NCIXNEAQGRQPOT-MRVPVSSYSA-N	0	0	195.197	0.361	10	30		ACEERN
N#Cc1c(F)ccc([C@@H]([NH3+])CN)c1[O-]	72200438	171109343	/nfs/dbraw/zinc/10/93/43/171109343.db2.gz	NCIXNEAQGRQPOT-QMMMGPOBSA-N	0	0	195.197	0.361	10	30		ACEERN
Cc1ccc(C#N)c([C@H]([NH3+])C(=O)[O-])c1	72191080	171109428	/nfs/dbraw/zinc/10/94/28/171109428.db2.gz	OMLZPQSNVSXACX-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
N#Cc1c(F)ccc([C@H]([NH3+])CO)c1[O-]	72197767	171109462	/nfs/dbraw/zinc/10/94/62/171109462.db2.gz	LLBOHCHPMXYIKB-MRVPVSSYSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1ccc([C@H]([NH3+])C(=O)[O-])c(F)c1	72191101	171109494	/nfs/dbraw/zinc/10/94/94/171109494.db2.gz	BVWOARRBJJSJPX-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1c(F)ccc([C@@H]([NH3+])CO)c1[O-]	72197768	171109561	/nfs/dbraw/zinc/10/95/61/171109561.db2.gz	LLBOHCHPMXYIKB-QMMMGPOBSA-N	0	0	196.181	0.395	10	30		ACEERN
N#Cc1ccc([C@H]([NH3+])C(=O)[O-])cc1F	72191099	171109569	/nfs/dbraw/zinc/10/95/69/171109569.db2.gz	RHJQOKAIDUBTMO-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
N#Cc1c(F)cccc1[C@H]([NH3+])C(=O)[O-]	72191097	171109722	/nfs/dbraw/zinc/10/97/22/171109722.db2.gz	GPLOFVSGEKVRQC-QMMMGPOBSA-N	0	0	194.165	0.782	10	30		ACEERN
Cc1ccnc(C#N)c1O	72231253	171109823	/nfs/dbraw/zinc/10/98/23/171109823.db2.gz	BGWYAWRXNVLUHO-UHFFFAOYSA-N	0	0	134.138	0.967	10	30		ACEERN
N#C[C@@H]1CC=CCN1	75517677	171111665	/nfs/dbraw/zinc/11/16/65/171111665.db2.gz	VPQLRRZNLIWZBA-LURJTMIESA-N	0	0	108.144	0.428	10	30		ACEERN
C=C[C@@](C)(O)CC#N	75518136	171111729	/nfs/dbraw/zinc/11/17/29/171111729.db2.gz	BDIMTIXTEJCWDF-ZCFIWIBFSA-N	0	0	111.144	0.837	10	30		ACEERN
COC1=CC(=O)C[C@H](C=O)C1	75540788	171112327	/nfs/dbraw/zinc/11/23/27/171112327.db2.gz	LFUJPGIXZPRKSC-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
N#C[C@@H](C=O)c1ccccn1	75537737	171112352	/nfs/dbraw/zinc/11/23/52/171112352.db2.gz	HNLCJTGYFATTHD-ZETCQYMHSA-N	0	0	146.149	0.888	10	30		ACEERN
N#CCCNC(=O)CCC#N	75539130	171112390	/nfs/dbraw/zinc/11/23/90/171112390.db2.gz	UDWJKEXJABXZLP-UHFFFAOYSA-N	0	0	151.169	0.320	10	30		ACEERN
C=C[C@@](C)(O)CC=O	75518685	171112393	/nfs/dbraw/zinc/11/23/93/171112393.db2.gz	FBZUWQLTABWBMU-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
COC1=CC(=O)C[C@@H](C=O)C1	75540793	171112447	/nfs/dbraw/zinc/11/24/47/171112447.db2.gz	LFUJPGIXZPRKSC-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
N#CCCC[C@@H](O)CO	75523313	171112619	/nfs/dbraw/zinc/11/26/19/171112619.db2.gz	NDJNMYLHXMCVJM-ZCFIWIBFSA-N	0	0	129.159	0.033	10	30		ACEERN
CC(=O)CCCC=O	75518672	171112651	/nfs/dbraw/zinc/11/26/51/171112651.db2.gz	UCAQDIQSNVAWBD-UHFFFAOYSA-N	0	0	114.144	0.945	10	30	endogenous,in-man	ACEERN
C=CCOC(=O)[C@@H](C)C=O	75528496	171112671	/nfs/dbraw/zinc/11/26/71/171112671.db2.gz	KZZWPBCZLRLGAD-LURJTMIESA-N	0	0	142.154	0.551	10	30		ACEERN
N#CCCC[C@H](O)CO	75523303	171112696	/nfs/dbraw/zinc/11/26/96/171112696.db2.gz	NDJNMYLHXMCVJM-LURJTMIESA-N	0	0	129.159	0.033	10	30		ACEERN
N#Cc1ccc2oc(=NN)[nH]c2c1	75564177	171113022	/nfs/dbraw/zinc/11/30/22/171113022.db2.gz	ROBKYCPOODMEHD-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
N#Cc1ccc2c(n1)C(=O)NC2	75543946	171113036	/nfs/dbraw/zinc/11/30/36/171113036.db2.gz	VBVPMQRGOCBBOG-UHFFFAOYSA-N	0	0	159.148	0.197	10	30		ACEERN
N#Cc1nc2c(nc1N)CCC2	75544523	171113158	/nfs/dbraw/zinc/11/31/58/171113158.db2.gz	NMNMQDWPUQKUAG-UHFFFAOYSA-N	0	0	160.180	0.419	10	30		ACEERN
N#Cc1c(N)c(C#N)n2c1CCC2	75562357	171113164	/nfs/dbraw/zinc/11/31/64/171113164.db2.gz	TVKQPIJTQXRFES-UHFFFAOYSA-N	0	0	172.191	0.760	10	30		ACEERN
N#Cc1nc2c(nc1C#N)CCC2	75558747	171113205	/nfs/dbraw/zinc/11/32/05/171113205.db2.gz	NKSYDEFGQUKURN-UHFFFAOYSA-N	0	0	170.175	0.709	10	30		ACEERN
N#Cc1c(N)[nH]c(=O)c2c1CCCC2	75579144	171113809	/nfs/dbraw/zinc/11/38/09/171113809.db2.gz	CWYCIKBZWUOYGT-UHFFFAOYSA-N	0	0	189.218	0.708	10	30		ACEERN
Cc1ccc(C#N)c(/C=C/C(N)=O)n1	75577612	171113829	/nfs/dbraw/zinc/11/38/29/171113829.db2.gz	WRHUFEGCMSXNCW-SNAWJCMRSA-N	0	0	187.202	0.760	10	30		ACEERN
N#Cc1ccc2c(c1)S(=O)(=O)CC2	75581215	171114471	/nfs/dbraw/zinc/11/44/71/171114471.db2.gz	ZSAXGEHRUIVJEN-UHFFFAOYSA-N	0	0	193.227	0.888	10	30		ACEERN
Cc1ccc(C#N)cc1C(N)=O	75847629	171115160	/nfs/dbraw/zinc/11/51/60/171115160.db2.gz	DRONIMYYQFPFNB-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
N#Cc1nc2cc(F)ccc2n1N	76083246	171116357	/nfs/dbraw/zinc/11/63/57/171116357.db2.gz	VDKCYBFZIYZZCC-UHFFFAOYSA-N	0	0	176.154	0.761	10	30		ACEERN
N#Cc1nc2ccccc2n1N	76083202	171116405	/nfs/dbraw/zinc/11/64/05/171116405.db2.gz	LBHQXJGCNNWGTB-UHFFFAOYSA-N	0	0	158.164	0.622	10	30		ACEERN
N#Cc1nc2cccc(F)c2n1N	76083241	171116412	/nfs/dbraw/zinc/11/64/12/171116412.db2.gz	IPHNDMRFTCJBSE-UHFFFAOYSA-N	0	0	176.154	0.761	10	30		ACEERN
N#Cc1nc2cccnc2n1N	76083204	171116481	/nfs/dbraw/zinc/11/64/81/171116481.db2.gz	KYOGRXSYICFHIA-UHFFFAOYSA-N	0	0	159.152	0.017	10	30		ACEERN
N#Cc1nc2c(n1CCO)CCCC2	76122219	171116482	/nfs/dbraw/zinc/11/64/82/171116482.db2.gz	LJANMZJWWNQTGD-UHFFFAOYSA-N	0	0	191.234	0.626	10	30		ACEERN
N#Cc1nc2cc(O)ccc2n1N	76083210	171116527	/nfs/dbraw/zinc/11/65/27/171116527.db2.gz	LASXAJSPVYKHGA-UHFFFAOYSA-N	0	0	174.163	0.327	10	30		ACEERN
CN1CCc2c(oc(N)c2C#N)C1	76194595	171116628	/nfs/dbraw/zinc/11/66/28/171116628.db2.gz	MMPNYHMIUYPERN-UHFFFAOYSA-N	0	0	177.207	0.721	10	30		ACEERN
N#Cc1nc2ccc(F)cc2n1N	76083244	171116658	/nfs/dbraw/zinc/11/66/58/171116658.db2.gz	VZPPUCARBQKTBT-UHFFFAOYSA-N	0	0	176.154	0.761	10	30		ACEERN
NC1=C(c2ccccc2)C(=O)CO1	76600663	171118224	/nfs/dbraw/zinc/11/82/24/171118224.db2.gz	NJTSSITUFIHKRB-UHFFFAOYSA-N	0	0	175.187	0.913	10	30		ACEERN
C=C(COC)C(=O)OCC	69906888	171120125	/nfs/dbraw/zinc/12/01/25/171120125.db2.gz	RDAQSWICNVTIDS-UHFFFAOYSA-N	0	0	144.170	0.752	10	30		ACEERN
N#Cc1n[nH]c2nc(Cl)ncc12	77027119	171120368	/nfs/dbraw/zinc/12/03/68/171120368.db2.gz	RICLPLWYXBQGRF-UHFFFAOYSA-N	0	0	179.570	0.878	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C=C[C@@H](O)[C@@H]2O1	44559712	171121011	/nfs/dbraw/zinc/12/10/11/171121011.db2.gz	HGCFQLJTJYOOEV-MHSYXAOVSA-N	0	0	184.191	0.006	10	30		ACEERN
N#Cc1ccc2[nH]c(CO)nc2c1	45238574	171122424	/nfs/dbraw/zinc/12/24/24/171122424.db2.gz	ICYYSGGLERPRGT-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
CN(C)c1nc(CC#N)ns1	82401969	171122467	/nfs/dbraw/zinc/12/24/67/171122467.db2.gz	WNJOMFMUTHQQIS-UHFFFAOYSA-N	0	0	168.225	0.670	10	30		ACEERN
N#CCCCSC[C@H](O)CO	82693301	171124688	/nfs/dbraw/zinc/12/46/88/171124688.db2.gz	UMZFSERZGBYCGI-SSDOTTSWSA-N	0	0	175.253	0.377	10	30		ACEERN
Cc1ccc(C#N)c2ncnn12	82743156	171124942	/nfs/dbraw/zinc/12/49/42/171124942.db2.gz	JLQKBINXTSQENM-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
N#CCCSCC(N)=O	82692964	171124949	/nfs/dbraw/zinc/12/49/49/171124949.db2.gz	MTSQOVXYNUMAMJ-UHFFFAOYSA-N	0	0	144.199	0.119	10	30		ACEERN
N#CCC(=O)Nc1nc[nH]n1	83339537	171131125	/nfs/dbraw/zinc/13/11/25/171131125.db2.gz	YKHXBIAPEIXVPT-UHFFFAOYSA-N	0	0	151.129	0.306	10	30		ACEERN
CC#Cc1nnc([C@@H](N)CS)o1	83340838	171131181	/nfs/dbraw/zinc/13/11/81/171131181.db2.gz	RYGGJBMALPTAAH-YFKPBYRVSA-N	0	0	183.236	0.371	10	30		ACEERN
COC(=O)c1[nH]c(C#N)cc1C	45792987	171131472	/nfs/dbraw/zinc/13/14/72/171131472.db2.gz	BAJRHNGCNXCQMY-UHFFFAOYSA-N	0	0	164.164	0.981	10	30		ACEERN
COC(=O)c1[nH]cc(C#N)c1N	45793003	171131641	/nfs/dbraw/zinc/13/16/41/171131641.db2.gz	JRNXZLDZWLNPLX-UHFFFAOYSA-N	0	0	165.152	0.255	10	30		ACEERN
CC(C)C(=O)C#N	85880711	171132297	/nfs/dbraw/zinc/13/22/97/171132297.db2.gz	GZTZLYWUGFZVSM-UHFFFAOYSA-N	0	0	97.117	0.735	10	30		ACEERN
N#Cc1nccn2cncc12	89195410	171133076	/nfs/dbraw/zinc/13/30/76/171133076.db2.gz	OHFHUMVMWGLDTA-UHFFFAOYSA-N	0	0	144.137	0.601	10	30		ACEERN
N#CC1(c2ccccn2)CC(O)C1	87617263	171133395	/nfs/dbraw/zinc/13/33/95/171133395.db2.gz	RJLPGXWGDRGMBU-UHFFFAOYSA-N	0	0	174.203	0.998	10	30		ACEERN
N#CC1=CN2C(=O)CN=C2C=C1	89201961	171133842	/nfs/dbraw/zinc/13/38/42/171133842.db2.gz	OPMFIZCMBSWVIX-UHFFFAOYSA-N	0	0	159.148	0.912	10	30		ACEERN
CN1C(=O)C(=O)c2cc(C#N)cnc21	89222101	171133853	/nfs/dbraw/zinc/13/38/53/171133853.db2.gz	HRNAKEDXYILUPV-UHFFFAOYSA-N	0	0	187.158	0.112	10	30		ACEERN
SCCNc1cncnc1	89224146	171133942	/nfs/dbraw/zinc/13/39/42/171133942.db2.gz	XPMAEYDDTPWAOW-UHFFFAOYSA-N	0	0	155.226	0.818	10	30		ACEERN
N#Cc1nccc2n[nH]cc12	89220048	171134029	/nfs/dbraw/zinc/13/40/29/171134029.db2.gz	RSELTZYUSOHTLH-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
C=C[C@@H]1[C@H](O)CC(=O)N1C(C)C	209552334	171134958	/nfs/dbraw/zinc/13/49/58/171134958.db2.gz	SYGVCKJRVLGCMU-HTQZYQBOSA-N	0	0	169.224	0.543	10	30		ACEERN
N#CC(C#N)C[C@H]1O[C@H]1C=O	210186426	171134984	/nfs/dbraw/zinc/13/49/84/171134984.db2.gz	XWGKHPJRKAGDPY-RQJHMYQMSA-N	0	0	150.137	0.006	10	30		ACEERN
N#CC(C#N)C[C@@H]1O[C@H]1C=O	210186462	171135203	/nfs/dbraw/zinc/13/52/03/171135203.db2.gz	XWGKHPJRKAGDPY-BQBZGAKWSA-N	0	0	150.137	0.006	10	30		ACEERN
N#CC(C#N)C[C@@H]1O[C@@H]1C=O	210186496	171135504	/nfs/dbraw/zinc/13/55/04/171135504.db2.gz	XWGKHPJRKAGDPY-NKWVEPMBSA-N	0	0	150.137	0.006	10	30		ACEERN
C=C[C@H]1[C@@H](O)CC(=O)N1C(C)C	209552398	171135550	/nfs/dbraw/zinc/13/55/50/171135550.db2.gz	SYGVCKJRVLGCMU-YUMQZZPRSA-N	0	0	169.224	0.543	10	30		ACEERN
C=C[C@@](C)(O)C(OC)OC	34599004	171135557	/nfs/dbraw/zinc/13/55/57/171135557.db2.gz	LBRDQQPGFNRZGV-SSDOTTSWSA-N	0	0	146.186	0.542	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@@H]1CO	137988918	171135617	/nfs/dbraw/zinc/13/56/17/171135617.db2.gz	GXJPMBQLUDQIAV-RNFRBKRXSA-N	0	0	158.197	0.685	10	30		ACEERN
C=C[C@@]1(C)COC(=O)[C@@H](C)N1	210181651	171135635	/nfs/dbraw/zinc/13/56/35/171135635.db2.gz	AVGMIEXXUUGFRS-SVRRBLITSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@H]1CO	138003887	171135676	/nfs/dbraw/zinc/13/56/76/171135676.db2.gz	GXJPMBQLUDQIAV-RQJHMYQMSA-N	0	0	158.197	0.685	10	30		ACEERN
C#CCC[NH2+][C@H](C)C(=O)[O-]	35388920	171135689	/nfs/dbraw/zinc/13/56/89/171135689.db2.gz	RPBZLHLPALBCRK-ZCFIWIBFSA-N	0	0	141.170	0.072	10	30		ACEERN
N#Cc1c(O)cccc1C(N)=O	95721406	171137229	/nfs/dbraw/zinc/13/72/29/171137229.db2.gz	DKBOEWCWRKIOAY-UHFFFAOYSA-N	0	0	162.148	0.363	10	30		ACEERN
N#C[C@@H]1C=C(OC2CC2)C=N[C@H]1N	95734913	171137778	/nfs/dbraw/zinc/13/77/78/171137778.db2.gz	UDTMARDNESEWQM-IMTBSYHQSA-N	0	0	177.207	0.558	10	30		ACEERN
C#CCCOCC=O	95725616	171138069	/nfs/dbraw/zinc/13/80/69/171138069.db2.gz	BXJOUINTFSFGLA-UHFFFAOYSA-N	0	0	112.128	0.225	10	30		ACEERN
N#C[C@@H]1C=C(OC2CC2)C=N[C@@H]1N	95734916	171138210	/nfs/dbraw/zinc/13/82/10/171138210.db2.gz	UDTMARDNESEWQM-RCOVLWMOSA-N	0	0	177.207	0.558	10	30		ACEERN
CO[C@@H]1O[C@@](C)(OC)C[C@@H]1C=O	95760949	171138402	/nfs/dbraw/zinc/13/84/02/171138402.db2.gz	QCFIVUCLSPXIKS-BWZBUEFSSA-N	0	0	174.196	0.557	10	30		ACEERN
CO[C@@H]1O[C@](C)(OC)C[C@H]1C=O	95760952	171138865	/nfs/dbraw/zinc/13/88/65/171138865.db2.gz	QCFIVUCLSPXIKS-RNJXMRFFSA-N	0	0	174.196	0.557	10	30		ACEERN
CC#CC[C@H](C)N1C(=O)CC[C@@H]1O	59354603	171139103	/nfs/dbraw/zinc/13/91/03/171139103.db2.gz	DHRWBEQHUNRBPO-IUCAKERBSA-N	0	0	181.235	0.729	10	30		ACEERN
CC(=O)Nc1cc(C#N)cc(C=O)n1	95765610	171139148	/nfs/dbraw/zinc/13/91/48/171139148.db2.gz	IYTZKGWVRSNRKQ-UHFFFAOYSA-N	0	0	189.174	0.724	10	30		ACEERN
CC#CC[C@H](C)N1C(=O)CC[C@H]1O	59354601	171139150	/nfs/dbraw/zinc/13/91/50/171139150.db2.gz	DHRWBEQHUNRBPO-DTWKUNHWSA-N	0	0	181.235	0.729	10	30		ACEERN
N#Cc1ncccc1C1OCCO1	95764025	171139180	/nfs/dbraw/zinc/13/91/80/171139180.db2.gz	OKRAONCJKJTHNY-UHFFFAOYSA-N	0	0	176.175	0.999	10	30		ACEERN
CC(=O)Nc1cc(C#N)nc(C=O)c1	95765480	171139201	/nfs/dbraw/zinc/13/92/01/171139201.db2.gz	IHCFKCILAOZRTB-UHFFFAOYSA-N	0	0	189.174	0.724	10	30		ACEERN
CO[C@@H]1O[C@@](C)(OC)C[C@H]1C=O	95760951	171139209	/nfs/dbraw/zinc/13/92/09/171139209.db2.gz	QCFIVUCLSPXIKS-XLPZGREQSA-N	0	0	174.196	0.557	10	30		ACEERN
CC#CC[C@@H](C)N1C(=O)CC[C@H]1O	59354600	171139240	/nfs/dbraw/zinc/13/92/40/171139240.db2.gz	DHRWBEQHUNRBPO-RKDXNWHRSA-N	0	0	181.235	0.729	10	30		ACEERN
CC(=O)Nc1cc(C=O)cc(C#N)n1	95765736	171139257	/nfs/dbraw/zinc/13/92/57/171139257.db2.gz	ZYWNXCQKSLHSJM-UHFFFAOYSA-N	0	0	189.174	0.724	10	30		ACEERN
CC#CC[C@@H](C)N1C(=O)CC[C@@H]1O	59354602	171139293	/nfs/dbraw/zinc/13/92/93/171139293.db2.gz	DHRWBEQHUNRBPO-BDAKNGLRSA-N	0	0	181.235	0.729	10	30		ACEERN
CCO/C=C\C(=O)C(=O)OCC	95936121	171140286	/nfs/dbraw/zinc/14/02/86/171140286.db2.gz	XPBYGYFJOZXYOE-WAYWQWQTSA-N	0	0	172.180	0.669	10	30		ACEERN
N#Cc1ncc2nc[nH]c2n1	95922793	171140411	/nfs/dbraw/zinc/14/04/11/171140411.db2.gz	MLSLNWIXMVCUJO-UHFFFAOYSA-N	0	0	145.125	0.225	10	30		ACEERN
[N-]=[N+]=NC1=NC(N)=NC2=NC=NC21	146800022	171140899	/nfs/dbraw/zinc/14/08/99/171140899.db2.gz	OCAODLAHPGXQIE-UHFFFAOYSA-N	0	0	176.143	0.877	10	30		ACEERN
N#CCCCC[C@@H]([NH3+])C(=O)[O-]	146671177	171141231	/nfs/dbraw/zinc/14/12/31/171141231.db2.gz	IRGPXNYXSFCSJB-ZCFIWIBFSA-N	0	0	156.185	0.482	10	30		ACEERN
C#C[C@@H](C)N1CCCC1=O	148405306	171141901	/nfs/dbraw/zinc/14/19/01/171141901.db2.gz	CSXSQABKTVXEED-SSDOTTSWSA-N	0	0	137.182	0.631	10	30		ACEERN
C=CCOC(=O)N1CCC[C@H]1C=O	149698273	171142787	/nfs/dbraw/zinc/14/27/87/171142787.db2.gz	JIYSMPGQEBPPAC-QMMMGPOBSA-N	0	0	183.207	0.972	10	30		ACEERN
CC1(C)OC(C)(C)/C(=N\N)C1=O	100072028	171143702	/nfs/dbraw/zinc/14/37/02/171143702.db2.gz	FEZKAEBXMKWIQY-YHYXMXQVSA-N	0	0	170.212	0.458	10	30		ACEERN
CC(=O)C=C(C)NCCO	100072953	171143720	/nfs/dbraw/zinc/14/37/20/171143720.db2.gz	CNRDGDCLFLAOFB-AATRIKPKSA-N	0	0	143.186	0.061	10	30		ACEERN
CC(=O)C(=O)C(=O)C(C)O	100137900	171143821	/nfs/dbraw/zinc/14/38/21/171143821.db2.gz	UQLIRVPLXIGPJT-HWKANZROSA-N	0	0	144.126	0.492	10	30		ACEERN
C/C=C/C(=O)[C@@H](C)O	100095659	171143866	/nfs/dbraw/zinc/14/38/66/171143866.db2.gz	YDSOBVLDHPZOGB-QLSVQJPWSA-N	0	0	114.144	0.512	10	30		ACEERN
C/C=C/C(=O)[C@H](C)O	100095663	171143868	/nfs/dbraw/zinc/14/38/68/171143868.db2.gz	YDSOBVLDHPZOGB-BHYDHMSTSA-N	0	0	114.144	0.512	10	30		ACEERN
CC/C=C\C(=O)[C@@H](C)O	100217803	171143971	/nfs/dbraw/zinc/14/39/71/171143971.db2.gz	RGCWOHOTABNDBA-WWVFMHICSA-N	0	0	128.171	0.903	10	30		ACEERN
O=Cc1ccccc1N(O)O	100210248	171144034	/nfs/dbraw/zinc/14/40/34/171144034.db2.gz	IEGBAFJWHMAXQI-WAYWQWQTSA-N	0	0	153.137	0.895	10	30		ACEERN
C#CC(O)=CC(C)=O	100216326	171144055	/nfs/dbraw/zinc/14/40/55/171144055.db2.gz	JBLFQKLZSQZMEI-UHFFFAOYSA-N	0	0	110.112	0.168	10	30		ACEERN
CC/C=C\C(=O)[C@H](C)O	100217805	171144066	/nfs/dbraw/zinc/14/40/66/171144066.db2.gz	RGCWOHOTABNDBA-XSIKTDMUSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CC(=O)/C=C\C(C)=O	100217258	171144077	/nfs/dbraw/zinc/14/40/77/171144077.db2.gz	LIWHUYKZGKQPCV-PLNGDYQASA-N	0	0	124.139	0.887	10	30		ACEERN
CCN1C(=O)/C(=N/N)c2ccccc21	100192235	171144092	/nfs/dbraw/zinc/14/40/92/171144092.db2.gz	OWZFTGKVBIKFDD-FMIVXFBMSA-N	0	0	189.218	0.716	10	30	in-vitro	ACEERN
CC/C=C/C(=O)[C@@H](C)O	100217788	171144132	/nfs/dbraw/zinc/14/41/32/171144132.db2.gz	RGCWOHOTABNDBA-BMMSZFGTSA-N	0	0	128.171	0.903	10	30		ACEERN
CC(=O)/C=C(\C)CO	100216539	171144146	/nfs/dbraw/zinc/14/41/46/171144146.db2.gz	ZENGABJDJSKJCW-HWKANZROSA-N	0	0	114.144	0.514	10	30		ACEERN
O=C1C=Cc2nc[nH]c2C1	100175387	171144223	/nfs/dbraw/zinc/14/42/23/171144223.db2.gz	NEQBGJLPTYIIMM-UHFFFAOYSA-N	0	0	134.138	0.548	10	30		ACEERN
CC#CCN1CCC[C@H]1C=O	100209922	171144232	/nfs/dbraw/zinc/14/42/32/171144232.db2.gz	MFACTMGXPFBTRE-VIFPVBQESA-N	0	0	151.209	0.673	10	30		ACEERN
CC(=O)/C=C/C=N\O	100216455	171144243	/nfs/dbraw/zinc/14/42/43/171144243.db2.gz	PCAKPMJMKXJTBM-ZPYFUIHZSA-N	0	0	113.116	0.592	10	30		ACEERN
NC1=CC(=O)CSC1	100181531	171144259	/nfs/dbraw/zinc/14/42/59/171144259.db2.gz	BPLFJSLDMYMDHQ-UHFFFAOYSA-N	0	0	129.184	0.145	10	30		ACEERN
OCC/N=C\c1ccncc1	100189200	171144298	/nfs/dbraw/zinc/14/42/98/171144298.db2.gz	GWEMVYHONNELBW-YFHOEESVSA-N	0	0	150.181	0.493	10	30		ACEERN
CC/C=C/C(=O)[C@H](C)O	100217789	171144304	/nfs/dbraw/zinc/14/43/04/171144304.db2.gz	RGCWOHOTABNDBA-OVCGOVNKSA-N	0	0	128.171	0.903	10	30		ACEERN
CC(O)=C1OC=CC1=O	100217569	171144307	/nfs/dbraw/zinc/14/43/07/171144307.db2.gz	JFWLOYAOGDEQSY-XQRVVYSFSA-N	0	0	126.111	0.889	10	30		ACEERN
CC(=O)C=C1NCCO1	100217595	171144358	/nfs/dbraw/zinc/14/43/58/171144358.db2.gz	XNLGAAHYXCUCSF-XQRVVYSFSA-N	0	0	127.143	0.037	10	30		ACEERN
N#CC(=O)c1ccc(N)cc1	100182237	171144375	/nfs/dbraw/zinc/14/43/75/171144375.db2.gz	VZHGHEPDHMXAKD-UHFFFAOYSA-N	0	0	146.149	0.975	10	30		ACEERN
CN1CCC/C1=N/C#N	100226792	171144404	/nfs/dbraw/zinc/14/44/04/171144404.db2.gz	JLOFNSGMKXFDDU-VURMDHGXSA-N	0	0	123.159	0.592	10	30		ACEERN
CC(=O)C(C(C)=O)=C(C)N	100219058	171144430	/nfs/dbraw/zinc/14/44/30/171144430.db2.gz	UNAZCSFKIMJAKO-UHFFFAOYSA-N	0	0	141.170	0.397	10	30		ACEERN
CC(=O)C(=O)C(=O)C(C)O	100219410	171144462	/nfs/dbraw/zinc/14/44/62/171144462.db2.gz	UQLIRVPLXIGPJT-HYXAFXHYSA-N	0	0	144.126	0.492	10	30		ACEERN
CC(=O)NC(=O)C=C(C)O	100219264	171144474	/nfs/dbraw/zinc/14/44/74/171144474.db2.gz	IDRCDZMHQJAJIX-ZZXKWVIFSA-N	0	0	143.142	0.111	10	30		ACEERN
N#CC(=NNc1ccccc1)C(N)=O	100227723	171144504	/nfs/dbraw/zinc/14/45/04/171144504.db2.gz	RCCUREMCNYCTHN-MDWZMJQESA-N	0	0	188.190	0.463	10	30		ACEERN
N#CC(=O)CNC(=O)c1ccccc1	100435658	171145047	/nfs/dbraw/zinc/14/50/47/171145047.db2.gz	OMAFNPXGHSONJR-UHFFFAOYSA-N	0	0	188.186	0.509	10	30		ACEERN
COC1=CC(=O)/C(=N\O)C=C1	100742453	171145388	/nfs/dbraw/zinc/14/53/88/171145388.db2.gz	MBYXIANHVMYORR-VURMDHGXSA-N	0	0	153.137	0.486	10	30		ACEERN
N#CC(=O)c1ccncc1	101727234	171145693	/nfs/dbraw/zinc/14/56/93/171145693.db2.gz	GZKKBMGXUJZHSS-UHFFFAOYSA-N	0	0	132.122	0.788	10	30		ACEERN
CC(=O)C(N)=C(C)C	101752208	171145751	/nfs/dbraw/zinc/14/57/51/171145751.db2.gz	ZAWVJFNOUHVZEB-ZCFIWIBFSA-N	0	0	113.160	0.962	10	30		ACEERN
[O-][n+]1ccc(/C=N/O)cc1	101922297	171145920	/nfs/dbraw/zinc/14/59/20/171145920.db2.gz	FKBCBLAWZJRHSP-FNORWQNLSA-N	0	0	138.126	0.128	10	30		ACEERN
N#CCC[NH2+]CCCC(=O)[O-]	41620069	171146455	/nfs/dbraw/zinc/14/64/55/171146455.db2.gz	IZMXFZLLSLORDY-UHFFFAOYSA-N	0	0	156.185	0.354	10	30		ACEERN
[NH3+]C/C(CCCCCC(=O)[O-])=N/O	103179637	171146509	/nfs/dbraw/zinc/14/65/09/171146509.db2.gz	MZLDRVSWQAUVFN-JXMROGBWSA-N	0	0	188.227	0.810	10	30		ACEERN
Cc1ccc(C#N)c(N)[n+]1[O-]	103252584	171146614	/nfs/dbraw/zinc/14/66/14/171146614.db2.gz	SWOXNMHOSSSHGX-UHFFFAOYSA-N	0	0	149.153	0.082	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@H]1C=O	104528322	171147895	/nfs/dbraw/zinc/14/78/95/171147895.db2.gz	AMXAGLAPRRVGDY-BQBZGAKWSA-N	0	0	156.181	0.891	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@H]1C=O	104528317	171147943	/nfs/dbraw/zinc/14/79/43/171147943.db2.gz	AMXAGLAPRRVGDY-RQJHMYQMSA-N	0	0	156.181	0.891	10	30		ACEERN
N#C[C@H](N)C(=O)NCc1ccccc1	104485325	171147956	/nfs/dbraw/zinc/14/79/56/171147956.db2.gz	QKOBGKQVHASRHU-VIFPVBQESA-N	0	0	189.218	0.154	10	30		ACEERN
N#CCCN(CCC(N)=O)C1CC1	42549138	171148146	/nfs/dbraw/zinc/14/81/46/171148146.db2.gz	ODQWMGZFKVRZFX-UHFFFAOYSA-N	0	0	181.239	0.240	10	30		ACEERN
COCC(=O)N(CCC#N)C1CC1	42548689	171148239	/nfs/dbraw/zinc/14/82/39/171148239.db2.gz	WDYUQIVWIQKMIS-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
N#C[C@@H](N)C(=O)NCc1ccccc1	104485320	171148250	/nfs/dbraw/zinc/14/82/50/171148250.db2.gz	QKOBGKQVHASRHU-SECBINFHSA-N	0	0	189.218	0.154	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@@H]1C=O	104528324	171148326	/nfs/dbraw/zinc/14/83/26/171148326.db2.gz	AMXAGLAPRRVGDY-RNFRBKRXSA-N	0	0	156.181	0.891	10	30		ACEERN
CC(=O)CC(=O)N1CCOCC1	105428701	171148512	/nfs/dbraw/zinc/14/85/12/171148512.db2.gz	JXLDOWYTGXOUDW-VURMDHGXSA-N	0	0	171.196	0.307	10	30		ACEERN
N#Cc1c2[nH]cccc-2oc1=O	105583622	171148518	/nfs/dbraw/zinc/14/85/18/171148518.db2.gz	RBWAQTGVHCPPIX-YFKPBYRVSA-N	0	0	160.132	0.608	10	30		ACEERN
C[C@@H]1OCC1(S)S	104840055	171148649	/nfs/dbraw/zinc/14/86/49/171148649.db2.gz	JCIZZSUFWWQQCS-VKHMYHEASA-N	0	0	136.241	0.961	10	30		ACEERN
C#CCO[C@@H]1CC(=C)CO1	104845844	171148673	/nfs/dbraw/zinc/14/86/73/171148673.db2.gz	NAWOYJOKQKCPIJ-QMMMGPOBSA-N	0	0	138.166	0.939	10	30		ACEERN
C#CC(=O)N(CC(=O)OCC)C1CC1	42714185	171148692	/nfs/dbraw/zinc/14/86/92/171148692.db2.gz	SLFPSHBXNRTNNA-UHFFFAOYSA-N	0	0	195.218	0.174	10	30		ACEERN
C#CC(=O)N(C)CCCC(=O)OC	42716030	171148746	/nfs/dbraw/zinc/14/87/46/171148746.db2.gz	FRTGIIDIYCLVCX-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
NC(=O)c1cccc(C#CCO)c1	37473169	171150599	/nfs/dbraw/zinc/15/05/99/171150599.db2.gz	ABOXBFWOINMGJV-UHFFFAOYSA-N	0	0	175.187	0.129	10	30		ACEERN
CC(=O)Nc1ccccc1C#CCO	37653990	171150636	/nfs/dbraw/zinc/15/06/36/171150636.db2.gz	OYXWUVZNZWVCMQ-UHFFFAOYSA-N	0	0	189.214	0.989	10	30		ACEERN
NC(=O)c1ccc(C#CCO)cc1F	37473197	171150653	/nfs/dbraw/zinc/15/06/53/171150653.db2.gz	MVAOGZKOXNTCNZ-UHFFFAOYSA-N	0	0	193.177	0.268	10	30		ACEERN
NC(=O)c1cccc(C#CCCO)c1	37473171	171150667	/nfs/dbraw/zinc/15/06/67/171150667.db2.gz	JEDWJGNQQUYSEJ-UHFFFAOYSA-N	0	0	189.214	0.519	10	30		ACEERN
NC(=O)c1ccccc1C#CCCO	37473170	171150680	/nfs/dbraw/zinc/15/06/80/171150680.db2.gz	IQFJJKCVAPSMQS-UHFFFAOYSA-N	0	0	189.214	0.519	10	30		ACEERN
NC(=O)c1ccc(C#CCCO)cc1	37473166	171150737	/nfs/dbraw/zinc/15/07/37/171150737.db2.gz	DUVILNSTTWEQHI-UHFFFAOYSA-N	0	0	189.214	0.519	10	30		ACEERN
NC(=O)c1ccc(F)cc1C#CCO	37473194	171150788	/nfs/dbraw/zinc/15/07/88/171150788.db2.gz	XVGDXVLGHXOVSD-UHFFFAOYSA-N	0	0	193.177	0.268	10	30		ACEERN
NC(=O)c1ccccc1C#CCO	37473168	171150833	/nfs/dbraw/zinc/15/08/33/171150833.db2.gz	OXGFUQAFIASMJI-UHFFFAOYSA-N	0	0	175.187	0.129	10	30		ACEERN
NC(=NO)c1c[nH]c(=O)c(Cl)c1	107348614	171151019	/nfs/dbraw/zinc/15/10/19/171151019.db2.gz	NTWKNKXOJJHJNR-UHFFFAOYSA-N	0	0	187.586	0.535	10	30		ACEERN
NC(=O)c1ccc(C#CCO)cc1	37473167	171151053	/nfs/dbraw/zinc/15/10/53/171151053.db2.gz	RDSUHPRIYHGZFB-UHFFFAOYSA-N	0	0	175.187	0.129	10	30		ACEERN
NC(=O)c1cc(F)ccc1C#CCO	37473193	171151061	/nfs/dbraw/zinc/15/10/61/171151061.db2.gz	GJAODZBBMHIHOJ-UHFFFAOYSA-N	0	0	193.177	0.268	10	30		ACEERN
NC(=O)c1ccccc1OCC=O	43803706	171151224	/nfs/dbraw/zinc/15/12/24/171151224.db2.gz	PGMHVUHRSQDURT-UHFFFAOYSA-N	0	0	179.175	0.363	10	30		ACEERN
CCC#CC#CCCO	37632108	171151351	/nfs/dbraw/zinc/15/13/51/171151351.db2.gz	YFBFKTPUNNZYIE-UHFFFAOYSA-N	0	0	122.167	0.786	10	30		ACEERN
C=C(Br)C[NH2+]CC(=O)[O-]	37681824	171151380	/nfs/dbraw/zinc/15/13/80/171151380.db2.gz	RWRCRWJGVCNECX-UHFFFAOYSA-N	0	0	194.028	0.569	10	30		ACEERN
C=C(Br)C[NH2+][C@@H](C)CO	37681309	171151391	/nfs/dbraw/zinc/15/13/91/171151391.db2.gz	XHEFOKGYGUBZIV-LURJTMIESA-N	0	0	194.072	0.865	10	30		ACEERN
CCC#CC#N	37628776	171151453	/nfs/dbraw/zinc/15/14/53/171151453.db2.gz	XZJKVEKIQIHCIZ-UHFFFAOYSA-N	0	0	79.102	0.923	10	30		ACEERN
N#CCCN(CCOCCO)C1CC1	44415035	171152117	/nfs/dbraw/zinc/15/21/17/171152117.db2.gz	IHJRLJBGTUJAJI-UHFFFAOYSA-N	0	0	198.266	0.373	10	30		ACEERN
N#C[C@@H](N)COC[C@H]1CCCCO1	45326100	171152596	/nfs/dbraw/zinc/15/25/96/171152596.db2.gz	HFCNTYXWJOHROR-RKDXNWHRSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)OC(=O)CN(C)[C@@H](C)C#N	45144571	171152636	/nfs/dbraw/zinc/15/26/36/171152636.db2.gz	HBXFCCJVAGDORA-QMMMGPOBSA-N	0	0	184.239	0.782	10	30		ACEERN
C#CCNC(=O)[C@H](C#N)CCC	44812615	171152745	/nfs/dbraw/zinc/15/27/45/171152745.db2.gz	RSJOKGZEVHUDPY-QMMMGPOBSA-N	0	0	164.208	0.676	10	30		ACEERN
CC(C)N(C)C(=O)CN(C)[C@@H](C)C#N	45144110	171152763	/nfs/dbraw/zinc/15/27/63/171152763.db2.gz	OFZPGEIKSFLKBG-VIFPVBQESA-N	0	0	197.282	0.697	10	30		ACEERN
C#CCNC(=O)[C@@H](C#N)CCC	44812618	171152787	/nfs/dbraw/zinc/15/27/87/171152787.db2.gz	RSJOKGZEVHUDPY-MRVPVSSYSA-N	0	0	164.208	0.676	10	30		ACEERN
CCCN[C@@H](C#N)COCC	45326728	171152813	/nfs/dbraw/zinc/15/28/13/171152813.db2.gz	HQAALKKVCWYGGW-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CC(C)OC(=O)CN(C)[C@H](C)C#N	45144573	171152835	/nfs/dbraw/zinc/15/28/35/171152835.db2.gz	HBXFCCJVAGDORA-MRVPVSSYSA-N	0	0	184.239	0.782	10	30		ACEERN
N#C[C@H](N)COC[C@H]1CCCCO1	45326102	171152836	/nfs/dbraw/zinc/15/28/36/171152836.db2.gz	HFCNTYXWJOHROR-DTWKUNHWSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)N(C)C(=O)CN(C)[C@H](C)C#N	45144113	171152866	/nfs/dbraw/zinc/15/28/66/171152866.db2.gz	OFZPGEIKSFLKBG-SECBINFHSA-N	0	0	197.282	0.697	10	30		ACEERN
N#C[C@@H](N)COC[C@@H]1CCCCO1	45326099	171152873	/nfs/dbraw/zinc/15/28/73/171152873.db2.gz	HFCNTYXWJOHROR-BDAKNGLRSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCN[C@@H](C#N)CSCCO	45333295	171152883	/nfs/dbraw/zinc/15/28/83/171152883.db2.gz	LXCXEJIFPSLAMI-QMMMGPOBSA-N	0	0	188.296	0.604	10	30		ACEERN
CCCCOC(=O)CN(C)CC#N	45060266	171152896	/nfs/dbraw/zinc/15/28/96/171152896.db2.gz	DGKYIRSPMDHERF-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
N#C[C@H](N)COc1ccc(CO)cc1	45331895	171152906	/nfs/dbraw/zinc/15/29/06/171152906.db2.gz	ONDJBFRKHUFDRR-VIFPVBQESA-N	0	0	192.218	0.409	10	30		ACEERN
N#C[C@@H](N)COc1ccc(CO)cc1	45331893	171152909	/nfs/dbraw/zinc/15/29/09/171152909.db2.gz	ONDJBFRKHUFDRR-SECBINFHSA-N	0	0	192.218	0.409	10	30		ACEERN
CC(C)N(C)C(=O)CN(C)CC#N	45059788	171152954	/nfs/dbraw/zinc/15/29/54/171152954.db2.gz	BECJAHLDEGZEAO-UHFFFAOYSA-N	0	0	183.255	0.309	10	30		ACEERN
N#C[C@@H](N)COc1cccc(CO)c1	45332314	171153000	/nfs/dbraw/zinc/15/30/00/171153000.db2.gz	UAHQCLHOTAFIPD-SECBINFHSA-N	0	0	192.218	0.409	10	30		ACEERN
N#C[C@H](N)COc1cccc(CO)c1	45332315	171153058	/nfs/dbraw/zinc/15/30/58/171153058.db2.gz	UAHQCLHOTAFIPD-VIFPVBQESA-N	0	0	192.218	0.409	10	30		ACEERN
N#C[C@H](N)COC[C@@H]1CCCCO1	45326101	171153074	/nfs/dbraw/zinc/15/30/74/171153074.db2.gz	HFCNTYXWJOHROR-IUCAKERBSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCN[C@@H](C#N)COCCOC	45326162	171153088	/nfs/dbraw/zinc/15/30/88/171153088.db2.gz	MMVMRAOLKKOTKH-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CCCN[C@@H](C#N)Cn1ccnc1	45321476	171153432	/nfs/dbraw/zinc/15/34/32/171153432.db2.gz	NEFVEJNLIYSLLE-VIFPVBQESA-N	0	0	178.239	0.775	10	30		ACEERN
N#C[C@@H](CN1CCCC1)NC1CC1	45306637	171153486	/nfs/dbraw/zinc/15/34/86/171153486.db2.gz	RWBXTEQIALXMSB-JTQLQIEISA-N	0	0	179.267	0.726	10	30		ACEERN
C#Cc1cccc(NC[C@H](O)CO)c1	37872220	171153527	/nfs/dbraw/zinc/15/35/27/171153527.db2.gz	QYIUNTBTQDEABZ-NSHDSACASA-N	0	0	191.230	0.433	10	30		ACEERN
N#C[C@H](Cn1ccnc1)NC1CC1	45321485	171153538	/nfs/dbraw/zinc/15/35/38/171153538.db2.gz	IPVVVWABWBZEKE-SECBINFHSA-N	0	0	176.223	0.527	10	30		ACEERN
N#C[C@@H](Cn1ccnc1)NC1CC1	45321488	171153692	/nfs/dbraw/zinc/15/36/92/171153692.db2.gz	IPVVVWABWBZEKE-VIFPVBQESA-N	0	0	176.223	0.527	10	30		ACEERN
CCCN[C@@H](C#N)CN1CCOCC1	45306697	171153728	/nfs/dbraw/zinc/15/37/28/171153728.db2.gz	JSLNVDMFJQYPPB-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
C=CCCC(=O)N1C[C@@H]([C@@H](C)O)C1=O	45285982	171153732	/nfs/dbraw/zinc/15/37/32/171153732.db2.gz	AIKFRNBMIWBTQF-SFYZADRCSA-N	0	0	197.234	0.318	10	30		ACEERN
CCCN[C@@H](C#N)CN(C)CCOC	45318936	171153759	/nfs/dbraw/zinc/15/37/59/171153759.db2.gz	ZXLVGOJJMHPERW-JTQLQIEISA-N	0	0	199.298	0.456	10	30		ACEERN
CCCN[C@@H](C#N)CN(C)C	45308233	171153762	/nfs/dbraw/zinc/15/37/62/171153762.db2.gz	IHIUXZPDVRYRPR-QMMMGPOBSA-N	0	0	155.245	0.440	10	30		ACEERN
N#CCCCCn1cccnc1=O	49579472	171153985	/nfs/dbraw/zinc/15/39/85/171153985.db2.gz	LFQANSOVCSVGCI-UHFFFAOYSA-N	0	0	177.207	0.937	10	30		ACEERN
COC(=O)[C@H]1CCCN1CCCC#N	50048214	171154867	/nfs/dbraw/zinc/15/48/67/171154867.db2.gz	GONIUKMOTZCOOV-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COC(=O)[C@H]1CCCN1[C@@H](C)CC#N	50048407	171154933	/nfs/dbraw/zinc/15/49/33/171154933.db2.gz	DTMOGMOCENIDAE-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CC(C)OC(=O)CN(CC#N)CC#N	49856074	171155129	/nfs/dbraw/zinc/15/51/29/171155129.db2.gz	RAZQKMNFLOQKCV-UHFFFAOYSA-N	0	0	195.222	0.287	10	30		ACEERN
COC(=O)[C@@H]1CCCN1CCCC#N	50048212	171155204	/nfs/dbraw/zinc/15/52/04/171155204.db2.gz	GONIUKMOTZCOOV-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
COC(=O)[C@H]1CCCN1C[C@@H](C)C#N	50050698	171155281	/nfs/dbraw/zinc/15/52/81/171155281.db2.gz	NVWPVONFHSATIW-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
NC(=O)c1cccc(OCC=O)c1	50160886	171155692	/nfs/dbraw/zinc/15/56/92/171155692.db2.gz	AVRCFIBHNPAWRW-UHFFFAOYSA-N	0	0	179.175	0.363	10	30		ACEERN
C#CCCN(CC)CC(=O)OC	50066231	171156107	/nfs/dbraw/zinc/15/61/07/171156107.db2.gz	ZVPABHZGTYNJAT-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
NC(=O)c1ccc(OCC=O)cc1	50160855	171156131	/nfs/dbraw/zinc/15/61/31/171156131.db2.gz	BFVVMQUMXUYSGM-UHFFFAOYSA-N	0	0	179.175	0.363	10	30		ACEERN
C=CCCC(=O)ON1C(=O)CCC1=O	100206963	171156382	/nfs/dbraw/zinc/15/63/82/171156382.db2.gz	XXPKEPIUWFELHF-UHFFFAOYSA-N	0	0	197.190	0.560	10	30		ACEERN
N#Cc1c(N)sc2c1NC(=O)C2	238636879	171156387	/nfs/dbraw/zinc/15/63/87/171156387.db2.gz	BPHGGWYFWAHPDI-UHFFFAOYSA-N	0	0	179.204	0.697	10	30		ACEERN
CC(C)(O)CCn1cc(C#N)cn1	306154293	171156420	/nfs/dbraw/zinc/15/64/20/171156420.db2.gz	KGPMVQZDYWUTGY-UHFFFAOYSA-N	0	0	179.223	0.916	10	30		ACEERN
CC(=O)C(C(C)=O)=C1CCCN1	100221057	171156818	/nfs/dbraw/zinc/15/68/18/171156818.db2.gz	UHYWPLUCWSOQSU-UHFFFAOYSA-N	0	0	167.208	0.802	10	30		ACEERN
N#Cc1nccn1CCC1(O)CC1	306261861	171157589	/nfs/dbraw/zinc/15/75/89/171157589.db2.gz	WNNMNHFVISJSDR-UHFFFAOYSA-N	0	0	177.207	0.670	10	30		ACEERN
C#CCOC(=O)Cc1ccc(F)cn1	225467375	171157599	/nfs/dbraw/zinc/15/75/99/171157599.db2.gz	FKTYCIQNQQEMMN-UHFFFAOYSA-N	0	0	193.177	0.940	10	30		ACEERN
CC#CC[NH2+][C@H](CCC)C(=O)[O-]	51664343	171159762	/nfs/dbraw/zinc/15/97/62/171159762.db2.gz	VPMBAZAUMVHQMA-MRVPVSSYSA-N	0	0	169.224	0.853	10	30		ACEERN
CC#CC[NH2+][C@@H](CCC)C(=O)[O-]	51664342	171159864	/nfs/dbraw/zinc/15/98/64/171159864.db2.gz	VPMBAZAUMVHQMA-QMMMGPOBSA-N	0	0	169.224	0.853	10	30		ACEERN
CC#CC[N@H+](CCC(=O)[O-])C1CC1	51664348	171159888	/nfs/dbraw/zinc/15/98/88/171159888.db2.gz	VFPLLRSIYWRNTO-UHFFFAOYSA-N	0	0	181.235	0.949	10	30		ACEERN
CC#CC[NH2+]CCCC(=O)[O-]	51663793	171160313	/nfs/dbraw/zinc/16/03/13/171160313.db2.gz	GMLVTAOIZSQBGS-UHFFFAOYSA-N	0	0	155.197	0.464	10	30		ACEERN
CC#CCN[C@H](C)C(=O)OCC	51663535	171160419	/nfs/dbraw/zinc/16/04/19/171160419.db2.gz	BWUKSKJBUHNRIA-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CN1CC(=O)ON=C1c1ccccc1	1027436	171160652	/nfs/dbraw/zinc/16/06/52/171160652.db2.gz	ACRUYFXKGWUAFE-UHFFFAOYSA-N	0	0	190.202	0.837	10	30		ACEERN
CC#CCS(C)(=O)=O	147004541	171161194	/nfs/dbraw/zinc/16/11/94/171161194.db2.gz	FZKFDVKSLRSNMO-UHFFFAOYSA-N	0	0	132.184	0.054	10	30		ACEERN
CC(C)(C)C(=O)C=C1NCCNC1=O	5379484	171161611	/nfs/dbraw/zinc/16/16/11/171161611.db2.gz	PTQKFCRFHKKTDI-VOTSOKGWSA-N	0	0	196.250	0.205	10	30		ACEERN
N#C[C@H](N)COCC1CCOCC1	52156907	171162005	/nfs/dbraw/zinc/16/20/05/171162005.db2.gz	UFCVXNZUMSTQIJ-VIFPVBQESA-N	0	0	184.239	0.280	10	30		ACEERN
N#Cc1cccc(-c2ncn(N)c2N)c1	52838082	171162321	/nfs/dbraw/zinc/16/23/21/171162321.db2.gz	DXOYXPGPOJYYFC-UHFFFAOYSA-N	0	0	199.217	0.718	10	30		ACEERN
C#CCOC[C@@H]1C[C@H](C(C)=O)C(=O)O1	2012011	171163363	/nfs/dbraw/zinc/16/33/63/171163363.db2.gz	PHHLHJFEMHHPKL-DTWKUNHWSA-N	0	0	196.202	0.157	10	30		ACEERN
C#CCOC[C@H]1C[C@@H](C(C)=O)C(=O)O1	2012014	171163782	/nfs/dbraw/zinc/16/37/82/171163782.db2.gz	PHHLHJFEMHHPKL-BDAKNGLRSA-N	0	0	196.202	0.157	10	30		ACEERN
C#CCOC[C@@H]1CN(CCC)C(=O)O1	3615454	171164199	/nfs/dbraw/zinc/16/41/99/171164199.db2.gz	SCMARODWSHMZGY-VIFPVBQESA-N	0	0	197.234	0.867	10	30		ACEERN
N#C[C@@H]1CC=CC=CNC1=O	104612327	171164300	/nfs/dbraw/zinc/16/43/00/171164300.db2.gz	MDXRTCCEYUCQPZ-ZETCQYMHSA-N	0	0	148.165	0.716	10	30		ACEERN
C#CCOC[C@H]1CN(CCC)C(=O)O1	3615455	171164346	/nfs/dbraw/zinc/16/43/46/171164346.db2.gz	SCMARODWSHMZGY-SECBINFHSA-N	0	0	197.234	0.867	10	30		ACEERN
C#CCOC[C@@H]1C[C@@H](C(C)=O)C(=O)O1	5438423	171164695	/nfs/dbraw/zinc/16/46/95/171164695.db2.gz	PHHLHJFEMHHPKL-IUCAKERBSA-N	0	0	196.202	0.157	10	30		ACEERN
C[N+](C)(C)[C@@H](Cc1c[nH]cn1)C(=O)[O-]	5890807	171164889	/nfs/dbraw/zinc/16/48/89/171164889.db2.gz	GPPYTCRVKHULJH-QMMMGPOBSA-O	0	0	198.246	0.112	10	30	endogenous,in-man	ACEERN
N#Cc1ncc(N)s1	39134554	171165634	/nfs/dbraw/zinc/16/56/34/171165634.db2.gz	OTMBYLBHYHUFLV-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
N#C[C@@H](NCCO)c1ccc(O)cc1	53707593	171167330	/nfs/dbraw/zinc/16/73/30/171167330.db2.gz	ZDTGJLDZVWOQHM-SNVBAGLBSA-N	0	0	192.218	0.539	10	30		ACEERN
N#C[C@@H](NCCO)c1cccc(O)c1	53707888	171167344	/nfs/dbraw/zinc/16/73/44/171167344.db2.gz	CFPAEZZJOGHOGA-SNVBAGLBSA-N	0	0	192.218	0.539	10	30		ACEERN
N#C[C@H](NCCO)[C@@H]1CC=CCC1	53708048	171167379	/nfs/dbraw/zinc/16/73/79/171167379.db2.gz	CIFOSAMVRNZOEW-ZJUUUORDSA-N	0	0	180.251	0.817	10	30		ACEERN
N#C[C@H](NCCO)c1ccsc1	53707645	171167578	/nfs/dbraw/zinc/16/75/78/171167578.db2.gz	FJPSYWQSACKORH-QMMMGPOBSA-N	0	0	182.248	0.895	10	30		ACEERN
N#C[C@@H](NCCO)c1ccsc1	53707643	171167581	/nfs/dbraw/zinc/16/75/81/171167581.db2.gz	FJPSYWQSACKORH-MRVPVSSYSA-N	0	0	182.248	0.895	10	30		ACEERN
N#C[C@@H](NCCO)[C@H]1CC=CCC1	53708045	171167647	/nfs/dbraw/zinc/16/76/47/171167647.db2.gz	CIFOSAMVRNZOEW-VHSXEESVSA-N	0	0	180.251	0.817	10	30		ACEERN
N#C[C@H](NCCO)c1ccc(O)cc1	53707596	171167673	/nfs/dbraw/zinc/16/76/73/171167673.db2.gz	ZDTGJLDZVWOQHM-JTQLQIEISA-N	0	0	192.218	0.539	10	30		ACEERN
N#CC1(NCCCO)CCOCC1	53708995	171167680	/nfs/dbraw/zinc/16/76/80/171167680.db2.gz	AOIUPGZILXMLBE-UHFFFAOYSA-N	0	0	184.239	0.031	10	30		ACEERN
N#C[C@H](NCCO)C1CCCC1	53708279	171167692	/nfs/dbraw/zinc/16/76/92/171167692.db2.gz	WSHDOAZXGYUIAW-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
N#C[C@@H](NCCO)c1cccc(F)c1	53707629	171167696	/nfs/dbraw/zinc/16/76/96/171167696.db2.gz	IHFSHHDCLCURAE-SNVBAGLBSA-N	0	0	194.209	0.972	10	30		ACEERN
N#C[C@H](NCCO)c1cccc(F)c1	53707631	171167713	/nfs/dbraw/zinc/16/77/13/171167713.db2.gz	IHFSHHDCLCURAE-JTQLQIEISA-N	0	0	194.209	0.972	10	30		ACEERN
N#C[C@@H](NCCO)C1CCCC1	53708271	171167716	/nfs/dbraw/zinc/16/77/16/171167716.db2.gz	WSHDOAZXGYUIAW-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
N#C[C@H](NCCO)c1cccc(O)c1	53707889	171167853	/nfs/dbraw/zinc/16/78/53/171167853.db2.gz	CFPAEZZJOGHOGA-JTQLQIEISA-N	0	0	192.218	0.539	10	30		ACEERN
N#C[C@@H](NCCO)[C@@H]1CC=CCC1	53708044	171167871	/nfs/dbraw/zinc/16/78/71/171167871.db2.gz	CIFOSAMVRNZOEW-NXEZZACHSA-N	0	0	180.251	0.817	10	30		ACEERN
N#C[C@H](NCCO)[C@H]1CC=CCC1	53708051	171167903	/nfs/dbraw/zinc/16/79/03/171167903.db2.gz	CIFOSAMVRNZOEW-UWVGGRQHSA-N	0	0	180.251	0.817	10	30		ACEERN
COc1ccccc1OC/C(N)=N/O	19483163	171168016	/nfs/dbraw/zinc/16/80/16/171168016.db2.gz	AYWKPRLIHSASRL-UHFFFAOYSA-N	0	0	196.206	0.820	10	30		ACEERN
N#CCCCSC[C@@H]([NH3+])C(=O)[O-]	19438610	171168084	/nfs/dbraw/zinc/16/80/84/171168084.db2.gz	OVMOBDWZAYOQLE-ZCFIWIBFSA-N	0	0	188.252	0.435	10	30		ACEERN
N#CCCCSC[C@H]([NH3+])C(=O)[O-]	19438608	171168110	/nfs/dbraw/zinc/16/81/10/171168110.db2.gz	OVMOBDWZAYOQLE-LURJTMIESA-N	0	0	188.252	0.435	10	30		ACEERN
NC(=O)c1ccccc1OC[C@@H]1CO1	19271710	171168187	/nfs/dbraw/zinc/16/81/87/171168187.db2.gz	MIMIAWUVJMSJEJ-ZETCQYMHSA-N	0	0	193.202	0.563	10	30		ACEERN
NC(=O)c1ccccc1OC[C@H]1CO1	19271712	171168204	/nfs/dbraw/zinc/16/82/04/171168204.db2.gz	MIMIAWUVJMSJEJ-SSDOTTSWSA-N	0	0	193.202	0.563	10	30		ACEERN
COc1ccccc1C(=O)NCC=O	19780423	171168549	/nfs/dbraw/zinc/16/85/49/171168549.db2.gz	GRPCUUOARAVXNN-UHFFFAOYSA-N	0	0	193.202	0.624	10	30		ACEERN
N#CC1(NCCCO)CCCC1	20177770	171168910	/nfs/dbraw/zinc/16/89/10/171168910.db2.gz	FXECLFCWQHULSO-UHFFFAOYSA-N	0	0	168.240	0.795	10	30		ACEERN
N#CCCCNC(=O)[C@@H]1CSCN1	54138590	171170030	/nfs/dbraw/zinc/17/00/30/171170030.db2.gz	PMYIRJCHVLRBJA-ZETCQYMHSA-N	0	0	199.279	0.069	10	30		ACEERN
N#CCCCNC(=O)[C@H]1CSCN1	54138589	171170221	/nfs/dbraw/zinc/17/02/21/171170221.db2.gz	PMYIRJCHVLRBJA-SSDOTTSWSA-N	0	0	199.279	0.069	10	30		ACEERN
N#Cc1nccc2nccnc12	82406440	171171492	/nfs/dbraw/zinc/17/14/92/171171492.db2.gz	BTLNWZAWTXVQLI-UHFFFAOYSA-N	0	0	156.148	0.896	10	30		ACEERN
N#Cc1nc2n(c1N)CCCC2	82404811	171171774	/nfs/dbraw/zinc/17/17/74/171171774.db2.gz	PEDDKHFULJEMGD-UHFFFAOYSA-N	0	0	162.196	0.673	10	30		ACEERN
CCON=C(N)c1ccco1	82522481	171171969	/nfs/dbraw/zinc/17/19/69/171171969.db2.gz	OWKMLPSATCSAQO-UHFFFAOYSA-N	0	0	154.169	0.936	10	30		ACEERN
N#Cc1nc2n(c1N)CCC2	82408745	171172125	/nfs/dbraw/zinc/17/21/25/171172125.db2.gz	QENIONXGAIUYIU-UHFFFAOYSA-N	0	0	148.169	0.283	10	30		ACEERN
CCON=C(N)c1cccnc1	82522668	171172144	/nfs/dbraw/zinc/17/21/44/171172144.db2.gz	PUWCFAAVACMACI-UHFFFAOYSA-N	0	0	165.196	0.738	10	30		ACEERN
N#Cc1occc1C=O	82411670	171172146	/nfs/dbraw/zinc/17/21/46/171172146.db2.gz	JGYVMLZSZOUKFH-UHFFFAOYSA-N	0	0	121.095	0.964	10	30		ACEERN
N#Cc1nscc1N	82411472	171172236	/nfs/dbraw/zinc/17/22/36/171172236.db2.gz	ORQGAZTUOZNBGJ-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
CCON=C(N)c1ccccn1	82522667	171172258	/nfs/dbraw/zinc/17/22/58/171172258.db2.gz	FOYLCNHWXUPLJU-UHFFFAOYSA-N	0	0	165.196	0.738	10	30		ACEERN
CCON=C(N)c1ccncc1	82522669	171172307	/nfs/dbraw/zinc/17/23/07/171172307.db2.gz	HRQSHFLGYPDCQA-UHFFFAOYSA-N	0	0	165.196	0.738	10	30		ACEERN
CCC#C[C@H](C)NC(C)=O	38312152	171173526	/nfs/dbraw/zinc/17/35/26/171173526.db2.gz	NNSRBQRHBBMYCQ-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
CCC#C/C=C\C(N)=O	38192333	171173546	/nfs/dbraw/zinc/17/35/46/171173546.db2.gz	IVHZOHMPZFNPDM-WAYWQWQTSA-N	0	0	123.155	0.441	10	30		ACEERN
CCC#CCC1(S(N)(=O)=O)CC1	38212665	171173745	/nfs/dbraw/zinc/17/37/45/171173745.db2.gz	OJKCPURPOAUDTA-UHFFFAOYSA-N	0	0	187.264	0.611	10	30		ACEERN
C#CC(=O)N(CC(=O)OCC)C(C)C	38012994	171173752	/nfs/dbraw/zinc/17/37/52/171173752.db2.gz	JXRKCICUFHAAGH-UHFFFAOYSA-N	0	0	197.234	0.420	10	30		ACEERN
C#CC(=O)N(C)Cc1ccc(O)cc1	38092186	171173909	/nfs/dbraw/zinc/17/39/09/171173909.db2.gz	DCNOKEOOODMCIR-UHFFFAOYSA-N	0	0	189.214	0.984	10	30		ACEERN
C=C[C@@](O)(CC)COC	38433646	171174022	/nfs/dbraw/zinc/17/40/22/171174022.db2.gz	GDELZRLKTOPYST-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
CCC#CC[C@@H](N)C(=O)OC	38282150	171174031	/nfs/dbraw/zinc/17/40/31/171174031.db2.gz	ITQNFRZMMSCCAR-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
CCC#CC[C@H](N)C(=O)OC	38282149	171174261	/nfs/dbraw/zinc/17/42/61/171174261.db2.gz	ITQNFRZMMSCCAR-ZETCQYMHSA-N	0	0	155.197	0.290	10	30		ACEERN
CCC#C[C@@H](C)NC(C)=O	38312151	171174266	/nfs/dbraw/zinc/17/42/66/171174266.db2.gz	NNSRBQRHBBMYCQ-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CCOC(=O)c1ccc(N)cc1O	82689225	171174654	/nfs/dbraw/zinc/17/46/54/171174654.db2.gz	SSKUIADCKOMDRI-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
C#CCOC(=O)c1cnoc1N	82689332	171174733	/nfs/dbraw/zinc/17/47/33/171174733.db2.gz	NRKNIHDSKRFVMQ-UHFFFAOYSA-N	0	0	166.136	0.047	10	30		ACEERN
C#CCOC(=O)c1cc(N)ccc1O	82689227	171174776	/nfs/dbraw/zinc/17/47/76/171174776.db2.gz	ICBMOPHNCXQQOL-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
CC(=O)C[C@@]1(C)CC(=O)N1O	205169688	171174894	/nfs/dbraw/zinc/17/48/94/171174894.db2.gz	GOOYOSDTKFXLEH-ZETCQYMHSA-N	0	0	157.169	0.346	10	30		ACEERN
C#CCNC(=O)OCC	38879432	171174968	/nfs/dbraw/zinc/17/49/68/171174968.db2.gz	XGGHCMUJAUKPIJ-UHFFFAOYSA-N	0	0	127.143	0.366	10	30		ACEERN
[N-]=[N+]=Nc1nccnn1	205751713	171174976	/nfs/dbraw/zinc/17/49/76/171174976.db2.gz	VRXMNESSXXUNIB-UHFFFAOYSA-N	0	0	122.091	0.813	10	30		ACEERN
C#CCOC(=O)c1ccc(N)c(O)c1	82689134	171174997	/nfs/dbraw/zinc/17/49/97/171174997.db2.gz	RVJUEYDBPBOQGA-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
N#Cc1nc(C2CC2)cnc1N	204943102	171175062	/nfs/dbraw/zinc/17/50/62/171175062.db2.gz	WCVNQQVUTUIGMY-UHFFFAOYSA-N	0	0	160.180	0.808	10	30		ACEERN
CC(=O)CCCC#CC=O	39068836	171175066	/nfs/dbraw/zinc/17/50/66/171175066.db2.gz	RZYOBFPCWUDWAV-UHFFFAOYSA-N	0	0	138.166	0.948	10	30		ACEERN
C#CCOC(=O)c1ccc(O)c(N)c1	82689137	171175161	/nfs/dbraw/zinc/17/51/61/171175161.db2.gz	KDTPUCZISVTUCE-UHFFFAOYSA-N	0	0	191.186	0.764	10	30		ACEERN
C#CCN1C[C@@H](C)C1=O	39073719	171175465	/nfs/dbraw/zinc/17/54/65/171175465.db2.gz	VBEUUMVTLWAHCQ-ZCFIWIBFSA-N	0	0	123.155	0.098	10	30		ACEERN
C=C[C@H]1[C@@H](C(N)=O)C1(C)C	39063818	171175511	/nfs/dbraw/zinc/17/55/11/171175511.db2.gz	WROHPCJAMKMZCS-WDSKDSINSA-N	0	0	139.198	0.930	10	30		ACEERN
CC(=O)C#CC#CC(C)=O	39068655	171175534	/nfs/dbraw/zinc/17/55/34/171175534.db2.gz	GNIPZQAYKNGALN-UHFFFAOYSA-N	0	0	134.134	0.171	10	30		ACEERN
C=C(C)OC(=O)[C@H](C)N	39072711	171175538	/nfs/dbraw/zinc/17/55/38/171175538.db2.gz	CAUKIRQOIFOZIK-YFKPBYRVSA-N	0	0	129.159	0.410	10	30		ACEERN
C#C/C=C/c1cccc[n+]1[O-]	39051642	171175550	/nfs/dbraw/zinc/17/55/50/171175550.db2.gz	MOOMDDGSDVLMPF-ZZXKWVIFSA-N	0	0	145.161	0.966	10	30		ACEERN
C#C[C@@H](O)c1cc(C=O)on1	39062076	171175552	/nfs/dbraw/zinc/17/55/52/171175552.db2.gz	LQBDEXWXQUPTRS-SSDOTTSWSA-N	0	0	151.121	0.154	10	30		ACEERN
COCC#CCC(=O)N(C)C	39080686	171175553	/nfs/dbraw/zinc/17/55/53/171175553.db2.gz	VIIIKYORLUYZBO-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
CC#CCOCC(C)=O	39068205	171175576	/nfs/dbraw/zinc/17/55/76/171175576.db2.gz	AYQCEHXXTDRHJT-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
CC#CC(=O)n1ccnc1C	39079917	171175592	/nfs/dbraw/zinc/17/55/92/171175592.db2.gz	DAOMBWJLPWIBFC-UHFFFAOYSA-N	0	0	148.165	0.855	10	30		ACEERN
COc1ccccc1C#CCON	38973438	171175598	/nfs/dbraw/zinc/17/55/98/171175598.db2.gz	AKIKQVHHZAZPBG-UHFFFAOYSA-N	0	0	177.203	0.937	10	30		ACEERN
C#CCO[C@@H](C)C(C)=O	39068184	171175605	/nfs/dbraw/zinc/17/56/05/171175605.db2.gz	SKJMMRHOOFBONW-ZETCQYMHSA-N	0	0	126.155	0.614	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C1CC1	39064754	171175609	/nfs/dbraw/zinc/17/56/09/171175609.db2.gz	GFMJNFBDWJVLNI-SSDOTTSWSA-N	0	0	151.209	0.877	10	30		ACEERN
CC#CCN1CCOCC1	39078578	171175648	/nfs/dbraw/zinc/17/56/48/171175648.db2.gz	MQMWRJFAKZOCTL-UHFFFAOYSA-N	0	0	139.198	0.342	10	30		ACEERN
C=C[C@@H]1O[C@H]1C(C)=O	39067109	171175660	/nfs/dbraw/zinc/17/56/60/171175660.db2.gz	QZBDHAIHGOAVRN-WDSKDSINSA-N	0	0	112.128	0.529	10	30		ACEERN
C=C[C@@](C)(N)C(=O)OC	39072715	171175664	/nfs/dbraw/zinc/17/56/64/171175664.db2.gz	UNFACILPSYDMCT-ZCFIWIBFSA-N	0	0	129.159	0.063	10	30		ACEERN
C=C[C@H]1O[C@H]1C(C)=O	39067113	171175707	/nfs/dbraw/zinc/17/57/07/171175707.db2.gz	QZBDHAIHGOAVRN-RITPCOANSA-N	0	0	112.128	0.529	10	30		ACEERN
CC#Cc1c(C#CC)c1=O	39048961	171175715	/nfs/dbraw/zinc/17/57/15/171175715.db2.gz	CGIFJICYHJBFAJ-UHFFFAOYSA-N	0	0	130.146	0.665	10	30		ACEERN
CCCC#C[C@@H](N)C(=O)OC	39059262	171175742	/nfs/dbraw/zinc/17/57/42/171175742.db2.gz	JMWUMXVNNYWGBK-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
C#C/C=C\C#CC(C)=O	39068033	171175777	/nfs/dbraw/zinc/17/57/77/171175777.db2.gz	KJHBCYBBRGJTJY-PLNGDYQASA-N	0	0	118.135	0.768	10	30		ACEERN
C#C/C=C\C(=O)N(C)C	38972824	171175786	/nfs/dbraw/zinc/17/57/86/171175786.db2.gz	MVUBWVOEQZEJEB-WAYWQWQTSA-N	0	0	123.155	0.264	10	30		ACEERN
C#C[C@@H](C)[C@](C)([NH3+])C(=O)[O-]	39072801	171175789	/nfs/dbraw/zinc/17/57/89/171175789.db2.gz	XVBDGRKVXDWSBX-VDTYLAMSSA-N	0	0	141.170	0.058	10	30		ACEERN
CC(=O)C#CC(C)(C)CO	39069046	171175817	/nfs/dbraw/zinc/17/58/17/171175817.db2.gz	UMAKUZCRYNTQLY-UHFFFAOYSA-N	0	0	140.182	0.597	10	30		ACEERN
CC#CCCC[C@@H]([NH3+])C(=O)[O-]	39057792	171175824	/nfs/dbraw/zinc/17/58/24/171175824.db2.gz	PCKWGXJVFMOXBE-SSDOTTSWSA-N	0	0	155.197	0.592	10	30		ACEERN
CC#C[C@@]1(C)O[C@H]1CO	39048879	171175847	/nfs/dbraw/zinc/17/58/47/171175847.db2.gz	SBNKWBJVGWWLEM-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
CC#Cc1ccc(CO)cn1	39049641	171175850	/nfs/dbraw/zinc/17/58/50/171175850.db2.gz	NOKFIUHNOJSREW-UHFFFAOYSA-N	0	0	147.177	0.945	10	30		ACEERN
C#CC#C/C=C\N1CCOCC1	39081588	171175865	/nfs/dbraw/zinc/17/58/65/171175865.db2.gz	UTKOZFWETNELPC-WAYWQWQTSA-N	0	0	161.204	0.469	10	30		ACEERN
C#CCN1CCOCC1(C)C	39080429	171175909	/nfs/dbraw/zinc/17/59/09/171175909.db2.gz	FRULHPNGWZSCNQ-UHFFFAOYSA-N	0	0	153.225	0.730	10	30		ACEERN
C#C/C=C1/C(=O)N(C)[C@H]1C	39078151	171175954	/nfs/dbraw/zinc/17/59/54/171175954.db2.gz	RFCQTFANSCPKGR-YXXZKMSWSA-N	0	0	135.166	0.407	10	30		ACEERN
C#Cc1cn(C)nc1C#C	39048966	171175960	/nfs/dbraw/zinc/17/59/60/171175960.db2.gz	GRBIYENHUAZIEA-UHFFFAOYSA-N	0	0	130.150	0.383	10	30		ACEERN
C#CC#Cc1ccnn1C	39048967	171176410	/nfs/dbraw/zinc/17/64/10/171176410.db2.gz	JPQUBFZZVLDBEI-UHFFFAOYSA-N	0	0	130.150	0.405	10	30		ACEERN
CCOC#CC(C)=O	39067118	171176506	/nfs/dbraw/zinc/17/65/06/171176506.db2.gz	MULUARGVHDTQRY-UHFFFAOYSA-N	0	0	112.128	0.573	10	30		ACEERN
CC#C[C@H](CO)NC(=O)OC(C)(C)C	39091256	171176666	/nfs/dbraw/zinc/17/66/66/171176666.db2.gz	JKSDFUIMIZJORP-MRVPVSSYSA-N	0	0	199.250	0.895	10	30		ACEERN
COCC#C[C@@H]1OC[C@@H]1C	39049617	171176902	/nfs/dbraw/zinc/17/69/02/171176902.db2.gz	KUCXMJJFKRRAEY-YUMQZZPRSA-N	0	0	140.182	0.671	10	30		ACEERN
COCC#C[C@H]1OC[C@H]1C	39049612	171177103	/nfs/dbraw/zinc/17/71/03/171177103.db2.gz	KUCXMJJFKRRAEY-HTQZYQBOSA-N	0	0	140.182	0.671	10	30		ACEERN
CC#C[C@H]1CCC(=O)N1	39094628	171177159	/nfs/dbraw/zinc/17/71/59/171177159.db2.gz	YEQXZEKGPGBBAM-LURJTMIESA-N	0	0	123.155	0.288	10	30		ACEERN
C=C[C@@]1(C)CC(=O)N1C(C)=O	39069928	171177222	/nfs/dbraw/zinc/17/72/22/171177222.db2.gz	ADDUTEMMEFNWMV-QMMMGPOBSA-N	0	0	153.181	0.710	10	30		ACEERN
C#C/C=C1/C(=O)N(C)[C@@H]1C	39078150	171177270	/nfs/dbraw/zinc/17/72/70/171177270.db2.gz	RFCQTFANSCPKGR-LUFONEFESA-N	0	0	135.166	0.407	10	30		ACEERN
C=C[C@@H]1O[C@@H]1C(C)=O	39067107	171177323	/nfs/dbraw/zinc/17/73/23/171177323.db2.gz	QZBDHAIHGOAVRN-NTSWFWBYSA-N	0	0	112.128	0.529	10	30		ACEERN
CCC#CC1OCCO1	39048937	171177950	/nfs/dbraw/zinc/17/79/50/171177950.db2.gz	JSLZJOKMQRHMPT-UHFFFAOYSA-N	0	0	126.155	0.773	10	30		ACEERN
CCC#C[C@]1(C)O[C@H]1CO	39049484	171178021	/nfs/dbraw/zinc/17/80/21/171178021.db2.gz	PXTXOQBMMOVDHQ-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
CC(C)C(=O)Cn1cc(C#N)cn1	307288178	171179092	/nfs/dbraw/zinc/17/90/92/171179092.db2.gz	AYQOGWABQBITMX-UHFFFAOYSA-N	0	0	177.207	0.980	10	30		ACEERN
CC#CCN1C(=O)[C@H]2C=C[C@@H]1C2	39081531	171179361	/nfs/dbraw/zinc/17/93/61/171179361.db2.gz	BFEPYHNHMRMUQL-DTWKUNHWSA-N	0	0	161.204	0.797	10	30		ACEERN
C#C[C@@H](O)c1csc(F)n1	39088725	171179410	/nfs/dbraw/zinc/17/94/10/171179410.db2.gz	DNNPTSFPCDGGBP-RXMQYKEDSA-N	0	0	157.169	0.949	10	30		ACEERN
C[C@H]1CC(N)(C#N)C[C@H](C)[NH+]1C	57354450	171179592	/nfs/dbraw/zinc/17/95/92/171179592.db2.gz	QTCDJXXJAYTTLF-YUMQZZPRSA-N	0	0	167.256	0.710	10	30		ACEERN
C#CCO[C@H](C)C(C)=O	39068185	171179933	/nfs/dbraw/zinc/17/99/33/171179933.db2.gz	SKJMMRHOOFBONW-SSDOTTSWSA-N	0	0	126.155	0.614	10	30		ACEERN
C[C@@H]1CC(N)(C#N)C[C@@H](C)[NH+]1C	57354451	171179940	/nfs/dbraw/zinc/17/99/40/171179940.db2.gz	QTCDJXXJAYTTLF-HTQZYQBOSA-N	0	0	167.256	0.710	10	30		ACEERN
N#Cc1nc2cc[nH]cc-2n1	83267900	171180604	/nfs/dbraw/zinc/18/06/04/171180604.db2.gz	CLVVYTVVIBCWER-UHFFFAOYSA-N	0	0	144.137	0.830	10	30		ACEERN
NC1(c2nnc(CCS)o2)CC1	83341064	171180719	/nfs/dbraw/zinc/18/07/19/171180719.db2.gz	CHOOZVCKNMFALG-UHFFFAOYSA-N	0	0	185.252	0.490	10	30		ACEERN
CC#Cc1nnc([C@@H](N)CC)o1	83339790	171180761	/nfs/dbraw/zinc/18/07/61/171180761.db2.gz	PLRRCQTZJIPRMA-LURJTMIESA-N	0	0	165.196	0.851	10	30		ACEERN
CC#Cc1nnc(-c2nonc2N)o1	83341595	171180853	/nfs/dbraw/zinc/18/08/53/171180853.db2.gz	LYGDBBZEUHCIGE-UHFFFAOYSA-N	0	0	191.150	0.073	10	30		ACEERN
CC#Cc1nnc(C2(N)CC2)o1	83339756	171180892	/nfs/dbraw/zinc/18/08/92/171180892.db2.gz	PCBXQFGDQYFTJR-UHFFFAOYSA-N	0	0	163.180	0.389	10	30		ACEERN
CC#Cc1nnc([C@H](N)CC)o1	83339791	171181167	/nfs/dbraw/zinc/18/11/67/171181167.db2.gz	PLRRCQTZJIPRMA-ZCFIWIBFSA-N	0	0	165.196	0.851	10	30		ACEERN
CC#Cc1nnc([C@@H](N)COC)o1	83340540	171181182	/nfs/dbraw/zinc/18/11/82/171181182.db2.gz	DJDQFJGLFCDNIA-LURJTMIESA-N	0	0	181.195	0.087	10	30		ACEERN
N#CCC(=O)Nc1cnccc1C#N	83341129	171181215	/nfs/dbraw/zinc/18/12/15/171181215.db2.gz	VUHOLERKJZPMCH-UHFFFAOYSA-N	0	0	186.174	0.805	10	30		ACEERN
N#CCC(=O)Nc1cc(=O)cc[nH]1	83340295	171181226	/nfs/dbraw/zinc/18/12/26/171181226.db2.gz	CGGMDMAAVNPDOC-UHFFFAOYSA-N	0	0	177.163	0.639	10	30		ACEERN
CS/C(=N/C#N)N(C)CC#N	216032268	171181239	/nfs/dbraw/zinc/18/12/39/171181239.db2.gz	HTJAMNQNNJEYQT-RMKNXTFCSA-N	0	0	168.225	0.642	10	30		ACEERN
N#CCC(=O)Nc1cncnc1	83339730	171181240	/nfs/dbraw/zinc/18/12/40/171181240.db2.gz	GZAAPVYLQIAIPH-UHFFFAOYSA-N	0	0	162.152	0.329	10	30		ACEERN
N#CCC(=O)Nc1nccc(Cl)n1	83342626	171181561	/nfs/dbraw/zinc/18/15/61/171181561.db2.gz	GGOTZLZFYVINTG-UHFFFAOYSA-N	0	0	196.597	0.982	10	30		ACEERN
N#CCCSC[C@@H]([NH3+])C(=O)[O-]	22055175	171181631	/nfs/dbraw/zinc/18/16/31/171181631.db2.gz	AIFKTVSJRSBYCY-RXMQYKEDSA-N	0	0	174.225	0.045	10	30	in-vitro	ACEERN
C=C(CO)CCC(=O)OCC	22003394	171181785	/nfs/dbraw/zinc/18/17/85/171181785.db2.gz	HUVFMKBESOLWDI-UHFFFAOYSA-N	0	0	158.197	0.878	10	30		ACEERN
CCOC(=O)C[C@@H](C#N)OC(C)=O	22015902	171181790	/nfs/dbraw/zinc/18/17/90/171181790.db2.gz	OTKKOTCQWGPKCY-ZETCQYMHSA-N	0	0	185.179	0.395	10	30		ACEERN
CC#CCn1ccnc1	39073470	171181795	/nfs/dbraw/zinc/18/17/95/171181795.db2.gz	AXJBBMWLDKEDLA-UHFFFAOYSA-N	0	0	120.155	0.906	10	30		ACEERN
CC#CCCC[C@H]([NH3+])C(=O)[O-]	39057793	171182046	/nfs/dbraw/zinc/18/20/46/171182046.db2.gz	PCKWGXJVFMOXBE-ZETCQYMHSA-N	0	0	155.197	0.592	10	30		ACEERN
C#C[C@@H](C)[C@@](C)([NH3+])C(=O)[O-]	39072803	171182207	/nfs/dbraw/zinc/18/22/07/171182207.db2.gz	XVBDGRKVXDWSBX-IYSWYEEDSA-N	0	0	141.170	0.058	10	30		ACEERN
CC#CC1=NOCCO1	39048891	171182394	/nfs/dbraw/zinc/18/23/94/171182394.db2.gz	WDMXLXLFIDYURY-UHFFFAOYSA-N	0	0	125.127	0.370	10	30		ACEERN
C=C(C)[C@@H]1CCC(=O)N1	39094733	171182411	/nfs/dbraw/zinc/18/24/11/171182411.db2.gz	NLTWOUHYWWUHJW-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
CC#CC#CC1N(C)N1C	39049090	171182609	/nfs/dbraw/zinc/18/26/09/171182609.db2.gz	KVKCWQPMXVRJEJ-UHFFFAOYSA-N	0	0	134.182	0.131	10	30		ACEERN
C=CC#CN1CCOCC1	39049423	171182764	/nfs/dbraw/zinc/18/27/64/171182764.db2.gz	YMHDELILUCQQBZ-UHFFFAOYSA-N	0	0	137.182	0.466	10	30		ACEERN
CCCN[C@@H](C#N)[C@@H]1CCOC1	26515717	171182775	/nfs/dbraw/zinc/18/27/75/171182775.db2.gz	KSNUALFAJYCDTF-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
CCCN[C@@H](C#N)[C@H]1CCOC1	26515721	171183269	/nfs/dbraw/zinc/18/32/69/171183269.db2.gz	KSNUALFAJYCDTF-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
C#C[C@@H](O)Cc1ccccn1	39051569	171183529	/nfs/dbraw/zinc/18/35/29/171183529.db2.gz	LRZUBSKDWUXWHF-SECBINFHSA-N	0	0	147.177	0.618	10	30		ACEERN
CC(=O)/C=C/C(=C/[C@H](C)O)CO	28972967	171183576	/nfs/dbraw/zinc/18/35/76/171183576.db2.gz	KZEYOZKGIDUZLU-QLNVLWNGSA-N	0	0	170.208	0.431	10	30		ACEERN
C#C[C@@H](O)/C=C\C	31703591	171183927	/nfs/dbraw/zinc/18/39/27/171183927.db2.gz	SRSOGIWDNSFTEG-CWVDAHFDSA-N	0	0	96.129	0.557	10	30		ACEERN
CC#CC[C@@H]1CC(=O)C=C1O	39059183	171184180	/nfs/dbraw/zinc/18/41/80/171184180.db2.gz	FWWBDGUMBDOIHD-SSDOTTSWSA-N	0	0	150.177	0.948	10	30		ACEERN
C=CCOC(=O)N[C@@H](C)C(=O)OC	34179941	171184658	/nfs/dbraw/zinc/18/46/58/171184658.db2.gz	NJIDTMUALCLNOT-LURJTMIESA-N	0	0	187.195	0.460	10	30		ACEERN
C=CCOC(=O)NCC(=O)OCC	34638716	171184892	/nfs/dbraw/zinc/18/48/92/171184892.db2.gz	URPOVOMJQUYLFC-UHFFFAOYSA-N	0	0	187.195	0.462	10	30		ACEERN
N#Cc1ncccc1Cn1cc(N)cn1	61659059	171185017	/nfs/dbraw/zinc/18/50/17/171185017.db2.gz	ASWDICGZRJSHCQ-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C=CCOC(=O)N1CC[C@@H](CO)C1	34473284	171185053	/nfs/dbraw/zinc/18/50/53/171185053.db2.gz	HBBBSERXCHPSIT-MRVPVSSYSA-N	0	0	185.223	0.623	10	30		ACEERN
C=CCOC(=O)N1CC[C@@H](O)C1	34473292	171185074	/nfs/dbraw/zinc/18/50/74/171185074.db2.gz	ARYQJCFLKYAKHY-SSDOTTSWSA-N	0	0	171.196	0.376	10	30		ACEERN
C=CCOC(=O)N1CC[C@H](O)C1	34473291	171185123	/nfs/dbraw/zinc/18/51/23/171185123.db2.gz	ARYQJCFLKYAKHY-ZETCQYMHSA-N	0	0	171.196	0.376	10	30		ACEERN
N#Cc1ncccc1Cn1ccc(N)n1	61659098	171185129	/nfs/dbraw/zinc/18/51/29/171185129.db2.gz	SAAILYQPQMGILN-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C=C(C)[C@@H](O)CC(=O)OCC	34454899	171185153	/nfs/dbraw/zinc/18/51/53/171185153.db2.gz	JYOXXBCYWPRMSE-ZETCQYMHSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CCOC(=O)N1CC[C@H](CO)C1	34473283	171185328	/nfs/dbraw/zinc/18/53/28/171185328.db2.gz	HBBBSERXCHPSIT-QMMMGPOBSA-N	0	0	185.223	0.623	10	30		ACEERN
N#CCC[N@H+]1CCC[C@@H]1CC(=O)[O-]	61895239	171185397	/nfs/dbraw/zinc/18/53/97/171185397.db2.gz	AFOXGMXQOWZBHB-MRVPVSSYSA-N	0	0	182.223	0.839	10	30		ACEERN
N#CCC[N@H+]1CCC[C@H]1CC(=O)[O-]	61895240	171185403	/nfs/dbraw/zinc/18/54/03/171185403.db2.gz	AFOXGMXQOWZBHB-QMMMGPOBSA-N	0	0	182.223	0.839	10	30		ACEERN
N#Cc1ncccc1C[NH2+]CC(=O)[O-]	61659479	171185409	/nfs/dbraw/zinc/18/54/09/171185409.db2.gz	ZAICKODCEYLONI-UHFFFAOYSA-N	0	0	191.190	0.127	10	30		ACEERN
CCC#C[C@H](O)C(C)=O	39068173	171185521	/nfs/dbraw/zinc/18/55/21/171185521.db2.gz	ILBFQMKTDZHKJW-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
CC(C)(C)C(=O)C=C1NCCNC1=O	108402521	171185676	/nfs/dbraw/zinc/18/56/76/171185676.db2.gz	PTQKFCRFHKKTDI-SREVYHEPSA-N	0	0	196.250	0.205	10	30		ACEERN
C/C=C\C#CCCO	98087550	171185866	/nfs/dbraw/zinc/18/58/66/171185866.db2.gz	LCORZGDNSGLGTG-IHWYPQMZSA-N	0	0	110.156	0.948	10	30		ACEERN
N#Cc1ccc([C@H](O)C(N)=O)cc1	95533136	171186019	/nfs/dbraw/zinc/18/60/19/171186019.db2.gz	DYJJIGJPWPDRCD-QMMMGPOBSA-N	0	0	176.175	0.077	10	30		ACEERN
N#Cc1ccc([C@@H](O)C(N)=O)cc1	95533137	171186091	/nfs/dbraw/zinc/18/60/91/171186091.db2.gz	DYJJIGJPWPDRCD-MRVPVSSYSA-N	0	0	176.175	0.077	10	30		ACEERN
OC/C=C\C#CC#C/C=C\CO	96328458	171186105	/nfs/dbraw/zinc/18/61/05/171186105.db2.gz	VUBHWNWEHZFTFD-SFECMWDFSA-N	0	0	162.188	0.090	10	30		ACEERN
N#C[C@H](N)c1ccns1	73657712	171186650	/nfs/dbraw/zinc/18/66/50/171186650.db2.gz	PTDJLSUMHNJVEJ-BYPYZUCNSA-N	0	0	139.183	0.666	10	30		ACEERN
N#C[C@@H](N)c1ccns1	73657711	171186827	/nfs/dbraw/zinc/18/68/27/171186827.db2.gz	PTDJLSUMHNJVEJ-SCSAIBSYSA-N	0	0	139.183	0.666	10	30		ACEERN
C=C=CC(=O)C(C)=O	39066984	171187057	/nfs/dbraw/zinc/18/70/57/171187057.db2.gz	SDWIGJDORAFEGT-UHFFFAOYSA-N	0	0	110.112	0.168	10	30		ACEERN
C#CCOC(=O)c1ccc(F)nc1N	39084060	171187160	/nfs/dbraw/zinc/18/71/60/171187160.db2.gz	JUSCCIXBYYHLDF-UHFFFAOYSA-N	0	0	194.165	0.593	10	30		ACEERN
COCC#C[C@H]1OC[C@@H]1C	39049614	171187379	/nfs/dbraw/zinc/18/73/79/171187379.db2.gz	KUCXMJJFKRRAEY-JGVFFNPUSA-N	0	0	140.182	0.671	10	30		ACEERN
C=C(C)[C@@H](O)CC(C)=O	39068347	171187580	/nfs/dbraw/zinc/18/75/80/171187580.db2.gz	LKGOBWHJXOZFIA-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
N#CC(=NNc1ccccc1)C(N)=O	254614629	171187642	/nfs/dbraw/zinc/18/76/42/171187642.db2.gz	RCCUREMCNYCTHN-UHFFFAOYSA-N	0	0	188.190	0.463	10	30		ACEERN
O=[N+]([O-])N=Cc1ccco1	255976849	171187796	/nfs/dbraw/zinc/18/77/96/171187796.db2.gz	HNNKOEWBXSTHJW-UHFFFAOYSA-N	0	0	140.098	0.890	10	30		ACEERN
C#Cc1ccncc1C(=O)OC	88189878	171188067	/nfs/dbraw/zinc/18/80/67/171188067.db2.gz	GHAVPQVKCBURBD-UHFFFAOYSA-N	0	0	161.160	0.850	10	30		ACEERN
C=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2C1=O	96347053	171188075	/nfs/dbraw/zinc/18/80/75/171188075.db2.gz	PQAVKHOYIGJVBH-GDPRMGEGSA-N	0	0	190.198	0.203	10	30		ACEERN
C#Cc1ccnc([N+](=O)[O-])c1	299889099	171188121	/nfs/dbraw/zinc/18/81/21/171188121.db2.gz	DIGZOGDUQZQNLJ-UHFFFAOYSA-N	0	0	148.121	0.971	10	30		ACEERN
C#C[C@@H](C=C)Oc1nnns1	39089639	171188163	/nfs/dbraw/zinc/18/81/63/171188163.db2.gz	WCVHRZHPRWSHTB-YFKPBYRVSA-N	0	0	167.193	0.500	10	30		ACEERN
C=CCOC(=O)[C@@H]1C=CCO1	39087857	171188288	/nfs/dbraw/zinc/18/82/88/171188288.db2.gz	NGPOCKXYYBZDMF-ZETCQYMHSA-N	0	0	154.165	0.671	10	30		ACEERN
N#CC(C#N)c1cncnc1	299805415	171188304	/nfs/dbraw/zinc/18/83/04/171188304.db2.gz	NCLPVHCXZMFREF-UHFFFAOYSA-N	0	0	144.137	0.607	10	30		ACEERN
C=CCOC(=O)[C@@H]1CC(=O)O1	39087991	171188619	/nfs/dbraw/zinc/18/86/19/171188619.db2.gz	BXJMTDUCSCDDKT-YFKPBYRVSA-N	0	0	156.137	0.031	10	30		ACEERN
CC#CC[C@@H](N)C(=O)OCC	39136904	171188632	/nfs/dbraw/zinc/18/86/32/171188632.db2.gz	GZXCWYFHZTZYBN-SSDOTTSWSA-N	0	0	155.197	0.290	10	30		ACEERN
C#C[C@@H](O)c1ccccc1CO	39120336	171188641	/nfs/dbraw/zinc/18/86/41/171188641.db2.gz	OVTHBVMJZBECPJ-SNVBAGLBSA-N	0	0	162.188	0.846	10	30		ACEERN
C#CCOC(=O)C(F)(F)F	39318576	171188647	/nfs/dbraw/zinc/18/86/47/171188647.db2.gz	HJGKWNJPZJFBCJ-UHFFFAOYSA-N	0	0	152.071	0.725	10	30		ACEERN
C#C[C@@H](O)[C@@H]1CCCO1	39422859	171188650	/nfs/dbraw/zinc/18/86/50/171188650.db2.gz	QLRIKUZIPNICPC-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C#CCN1C[C@H](C)C1=O	39073720	171188659	/nfs/dbraw/zinc/18/86/59/171188659.db2.gz	VBEUUMVTLWAHCQ-LURJTMIESA-N	0	0	123.155	0.098	10	30		ACEERN
C=C(CO)OCC	39218469	171188681	/nfs/dbraw/zinc/18/86/81/171188681.db2.gz	WCARUVPOFGHMHS-UHFFFAOYSA-N	0	0	102.133	0.529	10	30		ACEERN
C#C[C@@H](O)c1cccn1C	39078157	171188726	/nfs/dbraw/zinc/18/87/26/171188726.db2.gz	HFMJJTRZBNUCKY-MRVPVSSYSA-N	0	0	135.166	0.692	10	30		ACEERN
C#CCN1C[C@@H](C)O[C@H](C)C1	39136775	171188742	/nfs/dbraw/zinc/18/87/42/171188742.db2.gz	MIZZHIJHLUWAGH-RKDXNWHRSA-N	0	0	153.225	0.729	10	30		ACEERN
CC#CC[C@@H](C)O	39336474	171188753	/nfs/dbraw/zinc/18/87/53/171188753.db2.gz	IKROQHVDACEGBA-ZCFIWIBFSA-N	0	0	98.145	0.781	10	30		ACEERN
CC#Cc1ccccc1S(N)(=O)=O	39054072	171188761	/nfs/dbraw/zinc/18/87/61/171188761.db2.gz	RAGRBCPWRFONOD-UHFFFAOYSA-N	0	0	195.243	0.705	10	30		ACEERN
COCC#C[C@@H]1OC[C@H]1C	39049616	171188764	/nfs/dbraw/zinc/18/87/64/171188764.db2.gz	KUCXMJJFKRRAEY-SFYZADRCSA-N	0	0	140.182	0.671	10	30		ACEERN
CC(=O)C#C/C=C/[N+](=O)[O-]	39068954	171188779	/nfs/dbraw/zinc/18/87/79/171188779.db2.gz	FYZLAOGVOQUZJJ-HWKANZROSA-N	0	0	139.110	0.369	10	30		ACEERN
C#CCN1NC(=O)CC1(C)C	39133902	171188810	/nfs/dbraw/zinc/18/88/10/171188810.db2.gz	QCHZSHSTRFZVJF-UHFFFAOYSA-N	0	0	152.197	0.135	10	30		ACEERN
C#CCCNC(=O)CCC#C	39115901	171188813	/nfs/dbraw/zinc/18/88/13/171188813.db2.gz	JVIITLYHFCSROD-UHFFFAOYSA-N	0	0	149.193	0.539	10	30		ACEERN
CC#CC[C@H](N)C(=O)OCC	39136905	171188825	/nfs/dbraw/zinc/18/88/25/171188825.db2.gz	GZXCWYFHZTZYBN-ZETCQYMHSA-N	0	0	155.197	0.290	10	30		ACEERN
CC#CC[C@H](C)O	39336475	171188928	/nfs/dbraw/zinc/18/89/28/171188928.db2.gz	IKROQHVDACEGBA-LURJTMIESA-N	0	0	98.145	0.781	10	30		ACEERN
C=C[C@H]1O[C@@H]1C(C)=O	39067111	171188967	/nfs/dbraw/zinc/18/89/67/171188967.db2.gz	QZBDHAIHGOAVRN-PHDIDXHHSA-N	0	0	112.128	0.529	10	30		ACEERN
CC#CCC(C)(C)C(N)=O	39184592	171188976	/nfs/dbraw/zinc/18/89/76/171188976.db2.gz	KOSBXCNPHTWVCM-UHFFFAOYSA-N	0	0	139.198	0.911	10	30		ACEERN
C=CCOC(=O)NC	39268583	171188982	/nfs/dbraw/zinc/18/89/82/171188982.db2.gz	XGEAREWNUGXKQN-UHFFFAOYSA-N	0	0	115.132	0.528	10	30		ACEERN
C#C[C@@H](C)NC(C)=O	39286337	171188987	/nfs/dbraw/zinc/18/89/87/171188987.db2.gz	DZMVAFLZOUXDBG-RXMQYKEDSA-N	0	0	111.144	0.144	10	30		ACEERN
C#C[C@@H](O)[C@H]1CCCO1	39422861	171189012	/nfs/dbraw/zinc/18/90/12/171189012.db2.gz	QLRIKUZIPNICPC-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
C#CCOC(=O)N(C)C	39077608	171189015	/nfs/dbraw/zinc/18/90/15/171189015.db2.gz	QIWQNZRMFIXSIG-UHFFFAOYSA-N	0	0	127.143	0.318	10	30		ACEERN
C#CCN1C[C@H](C)O[C@@H](C)C1	39136774	171189018	/nfs/dbraw/zinc/18/90/18/171189018.db2.gz	MIZZHIJHLUWAGH-IUCAKERBSA-N	0	0	153.225	0.729	10	30		ACEERN
CCCC#C[C@H](N)C(=O)OC	39059261	171189039	/nfs/dbraw/zinc/18/90/39/171189039.db2.gz	JMWUMXVNNYWGBK-ZETCQYMHSA-N	0	0	155.197	0.290	10	30		ACEERN
C=CCCC(=O)N1CCCN1	39133711	171189079	/nfs/dbraw/zinc/18/90/79/171189079.db2.gz	LMFLRECNLIRYOY-UHFFFAOYSA-N	0	0	154.213	0.690	10	30		ACEERN
CC#CC(=O)NC(=O)c1ccccc1	39126488	171189086	/nfs/dbraw/zinc/18/90/86/171189086.db2.gz	RQKRSPZZLZQHRS-UHFFFAOYSA-N	0	0	187.198	0.966	10	30		ACEERN
C=C(C)S(=O)(=O)c1cccc[n+]1[O-]	39117359	171189104	/nfs/dbraw/zinc/18/91/04/171189104.db2.gz	ZMRPCNWPIFLLKB-UHFFFAOYSA-N	0	0	199.231	0.627	10	30		ACEERN
CC#C[C@@H]1CCC(=O)N1	39094626	171189112	/nfs/dbraw/zinc/18/91/12/171189112.db2.gz	YEQXZEKGPGBBAM-ZCFIWIBFSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCNC(=O)Cc1ccccn1	41652065	171189251	/nfs/dbraw/zinc/18/92/51/171189251.db2.gz	KBJJNJGGQZWWOG-UHFFFAOYSA-N	0	0	174.203	0.374	10	30		ACEERN
C#CC[N@H+]1CCCC[C@H]1CO	42222047	171189261	/nfs/dbraw/zinc/18/92/61/171189261.db2.gz	BOCPKNYINBEMCP-VIFPVBQESA-N	0	0	153.225	0.466	10	30		ACEERN
NC(=O)c1ccc(C#CCCO)s1	40232481	171189461	/nfs/dbraw/zinc/18/94/61/171189461.db2.gz	QTIAMNBBWKTVEN-UHFFFAOYSA-N	0	0	195.243	0.581	10	30		ACEERN
C#CCN1CCCNC1=O	43323573	171189566	/nfs/dbraw/zinc/18/95/66/171189566.db2.gz	GEKQOEQTSMDIKA-UHFFFAOYSA-N	0	0	138.170	0.035	10	30		ACEERN
C#CCNC(=O)Cc1ccccc1	41634837	171189582	/nfs/dbraw/zinc/18/95/82/171189582.db2.gz	HSPQVQUHIDEEQI-UHFFFAOYSA-N	0	0	173.215	0.979	10	30		ACEERN
C#CCNC(=O)/C=C/C=C/C	41634880	171189596	/nfs/dbraw/zinc/18/95/96/171189596.db2.gz	IBFRKTYOAHVZNK-TWTPFVCWSA-N	0	0	149.193	0.868	10	30		ACEERN
C=C(C)[C@@H](O)C(=O)OC	39650879	171189663	/nfs/dbraw/zinc/18/96/63/171189663.db2.gz	XKJWUMFWOHOXIQ-RXMQYKEDSA-N	0	0	130.143	0.096	10	30		ACEERN
C#CC[N@H+]1CCCC[C@@H]1CO	42222046	171189709	/nfs/dbraw/zinc/18/97/09/171189709.db2.gz	BOCPKNYINBEMCP-SECBINFHSA-N	0	0	153.225	0.466	10	30		ACEERN
C#CCN1CCCOC1=O	42011851	171189729	/nfs/dbraw/zinc/18/97/29/171189729.db2.gz	WYJMNSFZCAGIET-UHFFFAOYSA-N	0	0	139.154	0.462	10	30		ACEERN
C#CCNC(=O)/C=C/C	41634841	171189798	/nfs/dbraw/zinc/18/97/98/171189798.db2.gz	FHJOLSLJWOSSNC-HWKANZROSA-N	0	0	123.155	0.312	10	30		ACEERN
C#CCNC(=O)OC(C)C	44241364	171189992	/nfs/dbraw/zinc/18/99/92/171189992.db2.gz	BOFDXNUDDSVXML-UHFFFAOYSA-N	0	0	141.170	0.754	10	30		ACEERN
C=C(CO)NC(=O)c1ccccc1	45823826	171190045	/nfs/dbraw/zinc/19/00/45/171190045.db2.gz	RIYURYAMGRJPKH-UHFFFAOYSA-N	0	0	177.203	0.922	10	30		ACEERN
S[C@H]1NCCS1	34183549	171191749	/nfs/dbraw/zinc/19/17/49/171191749.db2.gz	CQNZIRSBRGJNTO-GSVOUGTGSA-N	0	0	121.230	0.536	10	30		ACEERN
Cn1nccc1Cn1cc(C#N)cn1	334459923	171191957	/nfs/dbraw/zinc/19/19/57/171191957.db2.gz	TYPPHGHUNWPEEL-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
N#Cc1nc(C#N)c(=S)[nH]c1N	34060830	171192030	/nfs/dbraw/zinc/19/20/30/171192030.db2.gz	SYHLDSRBBCJHCJ-UHFFFAOYSA-N	0	0	177.192	0.091	10	30		ACEERN
N#CCCN1CCCN(CCC#N)C1	34213230	171192081	/nfs/dbraw/zinc/19/20/81/171192081.db2.gz	OSKRLZWCUCWOCQ-UHFFFAOYSA-N	0	0	192.266	0.779	10	30		ACEERN
COC(=O)c1[nH]c(C)cc1C#N	34479034	171192107	/nfs/dbraw/zinc/19/21/07/171192107.db2.gz	YQKRSIZYAVDKIS-UHFFFAOYSA-N	0	0	164.164	0.981	10	30		ACEERN
C/C=C/C#CC#C[C@H](O)CCO	13433879	171192321	/nfs/dbraw/zinc/19/23/21/171192321.db2.gz	ZIRUVVYZSHKYCQ-PBKGFPTLSA-N	0	0	164.204	0.313	10	30		ACEERN
NC(=O)c1ccc(C#CCO)c(F)c1	49841009	171192372	/nfs/dbraw/zinc/19/23/72/171192372.db2.gz	NPXOKWLQNYEFMW-UHFFFAOYSA-N	0	0	193.177	0.268	10	30		ACEERN
[NH3+]CC#Cc1cncc(F)c1	49576578	171192763	/nfs/dbraw/zinc/19/27/63/171192763.db2.gz	FQWRXDFAYRQYLK-UHFFFAOYSA-N	0	0	150.156	0.531	10	30		ACEERN
C#CCC[NH2+][C@@H](C)C(=O)[O-]	35388918	171213502	/nfs/dbraw/zinc/21/35/02/171213502.db2.gz	RPBZLHLPALBCRK-LURJTMIESA-N	0	0	141.170	0.072	10	30		ACEERN
N#CCCNC(=O)c1cccnc1	48521396	171192826	/nfs/dbraw/zinc/19/28/26/171192826.db2.gz	AWGWEMCHJWLKEC-UHFFFAOYSA-N	0	0	175.191	0.725	10	30		ACEERN
O=C1C=Cc2[nH]cc(CCO)c2C1=O	205062142	171192920	/nfs/dbraw/zinc/19/29/20/171192920.db2.gz	AOTOCXAVPLNVNV-UHFFFAOYSA-N	0	0	191.186	0.328	10	30		ACEERN
[NH3+]CC#Cc1ccccc1CO	49611015	171192922	/nfs/dbraw/zinc/19/29/22/171192922.db2.gz	WEJNFEDRIDSYOI-UHFFFAOYSA-N	0	0	161.204	0.489	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCCO1	50973613	171192952	/nfs/dbraw/zinc/19/29/52/171192952.db2.gz	GYSQEKRSWFVXGP-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
CC#CCNCc1ccnc(C)n1	51663342	171193360	/nfs/dbraw/zinc/19/33/60/171193360.db2.gz	JSMRUNVWSABRTE-UHFFFAOYSA-N	0	0	175.235	0.898	10	30		ACEERN
CC#CCSCCO	51664442	171193587	/nfs/dbraw/zinc/19/35/87/171193587.db2.gz	PWZFAWUEOLZJJL-UHFFFAOYSA-N	0	0	130.212	0.735	10	30		ACEERN
CC#CC[C@@H](O)COC	51664847	171193606	/nfs/dbraw/zinc/19/36/06/171193606.db2.gz	NYWAMILJDKGXGB-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
CC#CC[C@@H](O)CCOC	51664836	171193755	/nfs/dbraw/zinc/19/37/55/171193755.db2.gz	CSFGLXRMCBVNKV-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
CC#CCN[C@@H](C)C(=O)OC	51663532	171193785	/nfs/dbraw/zinc/19/37/85/171193785.db2.gz	RRIHFOMZDFXLHD-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
CC#CCn1ccnc1C=O	51664500	171194186	/nfs/dbraw/zinc/19/41/86/171194186.db2.gz	RNCBYCUXHBOTAI-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
CC#CCC(=O)COC	51664613	171194212	/nfs/dbraw/zinc/19/42/12/171194212.db2.gz	IFOPSLQBLANVDO-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
C#CCNC(=O)Cc1cccc(N)c1	52922800	171194266	/nfs/dbraw/zinc/19/42/66/171194266.db2.gz	LNEQOYAHWMSGAQ-UHFFFAOYSA-N	0	0	188.230	0.561	10	30		ACEERN
CC#CCNCC(=O)OCC	51663256	171194357	/nfs/dbraw/zinc/19/43/57/171194357.db2.gz	VWBNQHWWYMXOET-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
CC#CC[NH2+]CCC(=O)[O-]	51664311	171194505	/nfs/dbraw/zinc/19/45/05/171194505.db2.gz	CQRJZSZIDITSHH-UHFFFAOYSA-N	0	0	141.170	0.074	10	30		ACEERN
C#Cc1cccc([C@H]([NH3+])CO)c1	72197240	171194957	/nfs/dbraw/zinc/19/49/57/171194957.db2.gz	SBAYZNCHGRGQBI-SNVBAGLBSA-N	0	0	161.204	0.660	10	30		ACEERN
C#Cc1cccc(NN)c1	72233011	171195268	/nfs/dbraw/zinc/19/52/68/171195268.db2.gz	KTIVGMFMMSMHHF-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C#Cc1cccc([C@@H]([NH3+])CO)c1	72197241	171195277	/nfs/dbraw/zinc/19/52/77/171195277.db2.gz	SBAYZNCHGRGQBI-JTQLQIEISA-N	0	0	161.204	0.660	10	30		ACEERN
C#CCCNC(=O)OCC	70640776	171195298	/nfs/dbraw/zinc/19/52/98/171195298.db2.gz	PQKRPMFZFRHVNP-UHFFFAOYSA-N	0	0	141.170	0.756	10	30		ACEERN
C#CCNC(=O)Cc1csc(N)n1	55271151	171195434	/nfs/dbraw/zinc/19/54/34/171195434.db2.gz	UHCKNWBPKTUOJE-UHFFFAOYSA-N	0	0	195.247	0.017	10	30		ACEERN
C#CC#C	253607909	171195447	/nfs/dbraw/zinc/19/54/47/171195447.db2.gz	LLCSWKVOHICRDD-UHFFFAOYSA-N	0	0	50.060	0.253	10	30	in-vitro	ACEERN
C#CC[N@H+]1CCC=C(C(=O)[O-])C1	75420130	171195511	/nfs/dbraw/zinc/19/55/11/171195511.db2.gz	JCHJMZCMMRGASB-UHFFFAOYSA-N	0	0	165.192	0.336	10	30		ACEERN
C[S@@](=O)CCCC/C=N/O	77303314	171195654	/nfs/dbraw/zinc/19/56/54/171195654.db2.gz	VEGNBEIQGHBSNM-STUBTGCMSA-N	0	0	163.242	0.995	10	30	in-vitro	ACEERN
C#Cc1cccc(NC[C@@H](O)CO)c1	77549008	171196126	/nfs/dbraw/zinc/19/61/26/171196126.db2.gz	QYIUNTBTQDEABZ-LLVKDONJSA-N	0	0	191.230	0.433	10	30		ACEERN
C[C@H]1OC(=O)N[C@@H]1C#N	77260049	171196254	/nfs/dbraw/zinc/19/62/54/171196254.db2.gz	ARAWCPZJIFHWDN-QWWZWVQMSA-N	0	0	126.115	0.007	10	30		ACEERN
C[C@H]1OC(=O)N[C@H]1C#N	77260047	171196350	/nfs/dbraw/zinc/19/63/50/171196350.db2.gz	ARAWCPZJIFHWDN-DMTCNVIQSA-N	0	0	126.115	0.007	10	30		ACEERN
C=C[C@H]1[C@H](O)CC(=O)N1C(C)C	209552367	171196861	/nfs/dbraw/zinc/19/68/61/171196861.db2.gz	SYGVCKJRVLGCMU-JGVFFNPUSA-N	0	0	169.224	0.543	10	30		ACEERN
C#C[C@@H](C)C(=O)OC	81991127	171196953	/nfs/dbraw/zinc/19/69/53/171196953.db2.gz	IXLXCUWRPMTLOH-RXMQYKEDSA-N	0	0	112.128	0.429	10	30		ACEERN
N#Cc1sncc1N	59750399	171196986	/nfs/dbraw/zinc/19/69/86/171196986.db2.gz	GERCHUDMSFROBH-UHFFFAOYSA-N	0	0	125.156	0.597	10	30		ACEERN
C#Cc1cccnc1C#N	91365481	171197036	/nfs/dbraw/zinc/19/70/36/171197036.db2.gz	SRBWMTJHXNMAQG-UHFFFAOYSA-N	0	0	128.134	0.935	10	30		ACEERN
C=C[C@@]1(C)CC(=O)NC1=O	90628992	171197096	/nfs/dbraw/zinc/19/70/96/171197096.db2.gz	GOAIZXGNGSOQKE-ZETCQYMHSA-N	0	0	139.154	0.225	10	30		ACEERN
CC#CCNCc1cnc(C)cn1	61321017	171197149	/nfs/dbraw/zinc/19/71/49/171197149.db2.gz	BNKCNMBRSFBEPX-UHFFFAOYSA-N	0	0	175.235	0.898	10	30		ACEERN
CCCC#Cc1c[nH]c(=O)[nH]c1=O	58581861	171197168	/nfs/dbraw/zinc/19/71/68/171197168.db2.gz	NIOWRPKKLZMTPC-UHFFFAOYSA-N	0	0	178.191	0.215	10	30		ACEERN
C=C(CO)[C@@H]1CC=C(C)[C@@H](O)[C@@H]1O	95587917	171197489	/nfs/dbraw/zinc/19/74/89/171197489.db2.gz	IPQVGSANCWPIHK-IVZWLZJFSA-N	0	0	184.235	0.223	10	30		ACEERN
C#CC#C[C@@H](C)O	62714995	171197525	/nfs/dbraw/zinc/19/75/25/171197525.db2.gz	XETHXRSXCFDQFV-ZCFIWIBFSA-N	0	0	94.113	0.004	10	30		ACEERN
C#CCOCn1nc(C)c(C#N)c1C	62701628	171197568	/nfs/dbraw/zinc/19/75/68/171197568.db2.gz	DHVXMBYIFFVQTI-UHFFFAOYSA-N	0	0	189.218	0.979	10	30		ACEERN
CC1(C)O[C@H](C#N)[C@@H]1C#N	62715312	171197622	/nfs/dbraw/zinc/19/76/22/171197622.db2.gz	UNNJAIWUSXHTMR-NTSWFWBYSA-N	0	0	136.154	0.827	10	30		ACEERN
C#CC#C[C@@H](O)CCC	62715113	171197650	/nfs/dbraw/zinc/19/76/50/171197650.db2.gz	BAVSAAPWMYYDNO-QMMMGPOBSA-N	0	0	122.167	0.784	10	30		ACEERN
CC1(C)O[C@H](C#N)[C@H]1C#N	62715310	171197766	/nfs/dbraw/zinc/19/77/66/171197766.db2.gz	UNNJAIWUSXHTMR-PHDIDXHHSA-N	0	0	136.154	0.827	10	30		ACEERN
C#CC#CCCO	62714991	171197791	/nfs/dbraw/zinc/19/77/91/171197791.db2.gz	XYSUTJMIBXBTEZ-UHFFFAOYSA-N	0	0	94.113	0.005	10	30		ACEERN
C#CC#C[C@H](C)O	62714993	171197851	/nfs/dbraw/zinc/19/78/51/171197851.db2.gz	XETHXRSXCFDQFV-LURJTMIESA-N	0	0	94.113	0.004	10	30		ACEERN
CC1(C)O[C@@H](C#N)[C@H]1C#N	62715309	171197863	/nfs/dbraw/zinc/19/78/63/171197863.db2.gz	UNNJAIWUSXHTMR-RITPCOANSA-N	0	0	136.154	0.827	10	30		ACEERN
C#CC#C[C@H](O)CCC	62715115	171197864	/nfs/dbraw/zinc/19/78/64/171197864.db2.gz	BAVSAAPWMYYDNO-MRVPVSSYSA-N	0	0	122.167	0.784	10	30		ACEERN
CCOC(=N)C#N	62715005	171197977	/nfs/dbraw/zinc/19/79/77/171197977.db2.gz	UBUULHARPWXSBN-UHFFFAOYSA-N	0	0	98.105	0.524	10	30		ACEERN
N#CCCN(C#N)CCC#N	62715592	171198019	/nfs/dbraw/zinc/19/80/19/171198019.db2.gz	UTJBPNYABABJES-UHFFFAOYSA-N	0	0	148.169	0.597	10	30		ACEERN
C=C(C)OC(=O)NCC(OC)OC	95627071	171198174	/nfs/dbraw/zinc/19/81/74/171198174.db2.gz	LMGCTVGBVXXWEQ-UHFFFAOYSA-N	0	0	189.211	0.865	10	30		ACEERN
C#Cc1cnc(C(=O)OC)nc1	95761582	171198299	/nfs/dbraw/zinc/19/82/99/171198299.db2.gz	IDLNQCCGURQWTQ-UHFFFAOYSA-N	0	0	162.148	0.245	10	30		ACEERN
C#Cc1ccnc(C=O)c1	95761555	171198320	/nfs/dbraw/zinc/19/83/20/171198320.db2.gz	JZXMFQRDHALHMN-UHFFFAOYSA-N	0	0	131.134	0.875	10	30		ACEERN
C#Cc1ccncc1C=O	95761573	171198329	/nfs/dbraw/zinc/19/83/29/171198329.db2.gz	INFDXRNKAMPXHU-UHFFFAOYSA-N	0	0	131.134	0.875	10	30		ACEERN
C#Cc1ccncn1	95761574	171198464	/nfs/dbraw/zinc/19/84/64/171198464.db2.gz	AKGBOZVXBXBRPK-UHFFFAOYSA-N	0	0	104.112	0.458	10	30		ACEERN
N#Cc1c(N2CCCCC2)n[nH]c1N	96928799	171198789	/nfs/dbraw/zinc/19/87/89/171198789.db2.gz	WBHYLYLQJRUUQO-UHFFFAOYSA-N	0	0	191.238	0.854	10	30		ACEERN
C=CCOC(=O)N1C(=O)CCC1=O	137289398	171198905	/nfs/dbraw/zinc/19/89/05/171198905.db2.gz	VLUUWHFPTXYNPK-UHFFFAOYSA-N	0	0	183.163	0.458	10	30		ACEERN
N#Cc1nccnc1F	96308639	171198992	/nfs/dbraw/zinc/19/89/92/171198992.db2.gz	COXOPIYTYHDTHA-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
C#CC#Cc1ccn(C)n1	96328648	171199005	/nfs/dbraw/zinc/19/90/05/171199005.db2.gz	MEMZHHCIRHVHPM-UHFFFAOYSA-N	0	0	130.150	0.405	10	30		ACEERN
N#Cc1nc(N)c(C(F)(F)F)[nH]1	98103144	171199311	/nfs/dbraw/zinc/19/93/11/171199311.db2.gz	TZQDKMJCXPZSKN-UHFFFAOYSA-N	0	0	176.101	0.882	10	30		ACEERN
CCC#CCON	66309217	171200057	/nfs/dbraw/zinc/20/00/57/171200057.db2.gz	KITGTUKUPBYKSM-UHFFFAOYSA-N	0	0	99.133	0.290	10	30		ACEERN
N#Cc1ncc(C(N)=O)nc1Cl	66080124	171200340	/nfs/dbraw/zinc/20/03/40/171200340.db2.gz	PRXRCLLTOALRNI-UHFFFAOYSA-N	0	0	182.570	0.101	10	30		ACEERN
C#C[C@](C)(O)c1cn(C)cn1	149182399	344062781	/nfs/dbraw/zinc/06/27/81/344062781.db2.gz	HZELCWMPEZQSBN-QMMMGPOBSA-N	0	0	150.181	0.261	10	30		ACEERN
CC(C)(C)C#CC(N)=O	5283866	171204534	/nfs/dbraw/zinc/20/45/34/171204534.db2.gz	PUYQAHGZROTQSJ-UHFFFAOYSA-N	0	0	125.171	0.521	10	30		ACEERN
C=CC#CCO	5192682	171204558	/nfs/dbraw/zinc/20/45/58/171204558.db2.gz	NUFXLGXWZFVTSU-UHFFFAOYSA-N	0	0	82.102	0.168	10	30		ACEERN
C#CCOC[C@H]1CCC(=O)O1	5178319	171204579	/nfs/dbraw/zinc/20/45/79/171204579.db2.gz	OFRGUEUKTJODEE-SSDOTTSWSA-N	0	0	154.165	0.342	10	30		ACEERN
C#C[C@H](O)c1cn(C)cn1	149183450	344062948	/nfs/dbraw/zinc/06/29/48/344062948.db2.gz	QBMNXAVNJMHITB-ZETCQYMHSA-N	0	0	136.154	0.087	10	30		ACEERN
C#CCOC[C@H]1COC(C)(C)O1	5425691	171204885	/nfs/dbraw/zinc/20/48/85/171204885.db2.gz	YIHVCVPUPCJWLF-QMMMGPOBSA-N	0	0	170.208	0.788	10	30		ACEERN
C#CCOC[C@H]1C[C@H](C(C)=O)C(=O)O1	5438510	171205026	/nfs/dbraw/zinc/20/50/26/171205026.db2.gz	PHHLHJFEMHHPKL-RKDXNWHRSA-N	0	0	196.202	0.157	10	30		ACEERN
C=CC#CCCO	5157507	171205030	/nfs/dbraw/zinc/20/50/30/171205030.db2.gz	WNMUESKTGKNUAM-UHFFFAOYSA-N	0	0	96.129	0.558	10	30		ACEERN
CC#C[C@@]1(O)CCCC[C@@H]1O	5601277	171205131	/nfs/dbraw/zinc/20/51/31/171205131.db2.gz	GGYHEENUGUTBLK-DTWKUNHWSA-N	0	0	154.209	0.676	10	30		ACEERN
C#C[C@@H](C)C[C@H]([NH3+])C(=O)[O-]	6020926	171205405	/nfs/dbraw/zinc/20/54/05/171205405.db2.gz	HTRNZXAZQOBONO-RITPCOANSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@H](C)C[C@@H]([NH3+])C(=O)[O-]	6020944	171205427	/nfs/dbraw/zinc/20/54/27/171205427.db2.gz	HTRNZXAZQOBONO-PHDIDXHHSA-N	0	0	141.170	0.058	10	30		ACEERN
C#C[C@@H](C)CO	6020786	171205474	/nfs/dbraw/zinc/20/54/74/171205474.db2.gz	QDLPJHIEFRSZJK-RXMQYKEDSA-N	0	0	84.118	0.248	10	30		ACEERN
C#CCO[C@H]1CC(=C)CO1	104845840	171205695	/nfs/dbraw/zinc/20/56/95/171205695.db2.gz	NAWOYJOKQKCPIJ-MRVPVSSYSA-N	0	0	138.166	0.939	10	30		ACEERN
C=C(Cc1ccco1)C(N)=O	104838893	171206020	/nfs/dbraw/zinc/20/60/20/171206020.db2.gz	VQTGCLQJYLWTKH-UHFFFAOYSA-N	0	0	151.165	0.864	10	30		ACEERN
CN(C)C(=O)C#CBr	19853	171206818	/nfs/dbraw/zinc/20/68/18/171206818.db2.gz	FQDDNTZWBJQXTL-UHFFFAOYSA-N	0	0	176.013	0.430	10	30		ACEERN
CC#CC#CC#C/C=C/CO	13434010	171206914	/nfs/dbraw/zinc/20/69/14/171206914.db2.gz	JTVVPVMSFPTJLN-CMDGGOBGSA-N	0	0	144.173	0.565	10	30	endogenous,in-man	ACEERN
CC#C[C@@]1(O)CCCC[C@H]1O	1613141	171207428	/nfs/dbraw/zinc/20/74/28/171207428.db2.gz	GGYHEENUGUTBLK-RKDXNWHRSA-N	0	0	154.209	0.676	10	30		ACEERN
C#C/C=C/OC	1692444	171207512	/nfs/dbraw/zinc/20/75/12/171207512.db2.gz	VTWTUVLDYHBQTC-SNAWJCMRSA-N	0	0	82.102	0.780	10	30		ACEERN
C#CCO[C@@H]1C[NH+]2CCC1CC2	1535336	171207591	/nfs/dbraw/zinc/20/75/91/171207591.db2.gz	XVFJONKUSLSKSW-SNVBAGLBSA-N	0	0	165.236	0.730	10	30	investigational	ACEERN
C#CCOC(=O)c1ccncn1	2023615	171207923	/nfs/dbraw/zinc/20/79/23/171207923.db2.gz	CUQWCLHKJNWLNQ-UHFFFAOYSA-N	0	0	162.148	0.267	10	30		ACEERN
C#C[C@@H](O)/C=C/C	2023969	171208047	/nfs/dbraw/zinc/20/80/47/171208047.db2.gz	SRSOGIWDNSFTEG-MXTDHUQFSA-N	0	0	96.129	0.557	10	30		ACEERN
C=C(C)C#CCCO	2507931	171208218	/nfs/dbraw/zinc/20/82/18/171208218.db2.gz	MBYDBVLTDFZBGI-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
C=C(C)C#CCO	2390306	171208287	/nfs/dbraw/zinc/20/82/87/171208287.db2.gz	JEHOGLRXCCPCJQ-UHFFFAOYSA-N	0	0	96.129	0.558	10	30		ACEERN
CC(C)C=C=O	5358665	171208760	/nfs/dbraw/zinc/20/87/60/171208760.db2.gz	JQZGUQIEPRIDMR-UHFFFAOYSA-N	0	0	84.118	0.976	10	30		ACEERN
C#C[C@@H](C)N1C(=O)CCC1=O	167065834	171208839	/nfs/dbraw/zinc/20/88/39/171208839.db2.gz	IUHLDFUCIBLTSP-ZCFIWIBFSA-N	0	0	151.165	0.157	10	30		ACEERN
C#CCCN1CCC(=O)CC1	19472099	171211214	/nfs/dbraw/zinc/21/12/14/171211214.db2.gz	VRDLYWSNRQLHHZ-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C#CCC[NH2+]CCCC(=O)[O-]	19507188	171211597	/nfs/dbraw/zinc/21/15/97/171211597.db2.gz	ZJLASCCDMKLRJA-UHFFFAOYSA-N	0	0	155.197	0.464	10	30		ACEERN
C#Cc1cccc(N[C@H](C)C(N)=O)c1	20420080	171211694	/nfs/dbraw/zinc/21/16/94/171211694.db2.gz	RHGMQBVIACAYEP-MRVPVSSYSA-N	0	0	188.230	0.954	10	30		ACEERN
CCC#CC[C@H]1O[C@@H]1CO	23673972	171211953	/nfs/dbraw/zinc/21/19/53/171211953.db2.gz	SUNZKKMEXATGNV-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C#Cc1cccc([N+](=O)[O-])n1	208329002	171211979	/nfs/dbraw/zinc/21/19/79/171211979.db2.gz	AHYPNMZQCVKNSS-UHFFFAOYSA-N	0	0	148.121	0.971	10	30		ACEERN
CC#CCOc1noc2c1CNCC2	25967283	171212000	/nfs/dbraw/zinc/21/20/00/171212000.db2.gz	XESMHKVSVMMBDK-UHFFFAOYSA-N	0	0	192.218	0.722	10	30		ACEERN
C=C[C@@](C)(CO)OC	21988325	171212009	/nfs/dbraw/zinc/21/20/09/171212009.db2.gz	MPRGYBHBLONXQT-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
C#CCOCCC(=O)OC	26515380	171212039	/nfs/dbraw/zinc/21/20/39/171212039.db2.gz	HVWXWOSAFYWVRF-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
CCC#CCOC(C)=O	34621572	171212273	/nfs/dbraw/zinc/21/22/73/171212273.db2.gz	DCLAMQJBYLXERL-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
C#C[C@@H](O)c1ccco1	34144249	171212345	/nfs/dbraw/zinc/21/23/45/171212345.db2.gz	NJJOUIBDSYNNAK-ZCFIWIBFSA-N	0	0	122.123	0.946	10	30		ACEERN
CC(=O)C#CCOC(C)=O	34557441	171212351	/nfs/dbraw/zinc/21/23/51/171212351.db2.gz	SHSVYTCJYATNLG-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
C=C[C@@](C)(O)C(C)=O	34515350	171212384	/nfs/dbraw/zinc/21/23/84/171212384.db2.gz	OSPCGCULLCLMGT-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
C#C[C@@H](C)N1CCNC1=O	34624887	171212387	/nfs/dbraw/zinc/21/23/87/171212387.db2.gz	PJALGDAWSGQETQ-ZCFIWIBFSA-N	0	0	138.170	0.033	10	30		ACEERN
CC(=O)C#CN(C)C	34545544	171212396	/nfs/dbraw/zinc/21/23/96/171212396.db2.gz	SVTALSYYDKRJBC-UHFFFAOYSA-N	0	0	111.144	0.098	10	30		ACEERN
C=CCOC(=O)C(C)=O	34364708	171212491	/nfs/dbraw/zinc/21/24/91/171212491.db2.gz	NDWDHIIYLRBODW-UHFFFAOYSA-N	0	0	128.127	0.305	10	30		ACEERN
C=CCOC(=O)C(C)(C)O	34278540	171212497	/nfs/dbraw/zinc/21/24/97/171212497.db2.gz	CTQMWJKOPOFOSX-UHFFFAOYSA-N	0	0	144.170	0.487	10	30		ACEERN
C#CCOCc1cncnc1	34295136	171212515	/nfs/dbraw/zinc/21/25/15/171212515.db2.gz	KTSGMBWVGIYZHZ-UHFFFAOYSA-N	0	0	148.165	0.626	10	30		ACEERN
C#Cc1ccncc1O	34411955	171212612	/nfs/dbraw/zinc/21/26/12/171212612.db2.gz	FIMRYBNJRYHRQY-UHFFFAOYSA-N	0	0	119.123	0.769	10	30		ACEERN
C#CC(=C)CCCO	34187299	171212767	/nfs/dbraw/zinc/21/27/67/171212767.db2.gz	NYFZUNODSUPASK-UHFFFAOYSA-N	0	0	110.156	0.948	10	30		ACEERN
C#CCOCc1ncccn1	34295155	171212769	/nfs/dbraw/zinc/21/27/69/171212769.db2.gz	RJTFVCXJSGLPEU-UHFFFAOYSA-N	0	0	148.165	0.626	10	30		ACEERN
C=CCOC(=O)[C@@H](C)N	34199684	171212789	/nfs/dbraw/zinc/21/27/89/171212789.db2.gz	LJNLJIGRKBHXCT-RXMQYKEDSA-N	0	0	129.159	0.063	10	30		ACEERN
C=CCCCC(N)=O	34179212	171212875	/nfs/dbraw/zinc/21/28/75/171212875.db2.gz	RTKJOHNRJGFJQF-UHFFFAOYSA-N	0	0	113.160	0.828	10	30		ACEERN
CC#Cc1cnc(OC)nc1	34464068	171212903	/nfs/dbraw/zinc/21/29/03/171212903.db2.gz	SOOLYZJGVFUHPX-UHFFFAOYSA-N	0	0	148.165	0.857	10	30		ACEERN
C#CCC[NH2+]CCC(=O)[O-]	35386824	171213214	/nfs/dbraw/zinc/21/32/14/171213214.db2.gz	OJWULXVTSJSQMG-UHFFFAOYSA-N	0	0	141.170	0.074	10	30		ACEERN
CC#Cc1c[nH]nc1C(=O)OC	211767061	171213402	/nfs/dbraw/zinc/21/34/02/171213402.db2.gz	NWAQSPOKRXMONT-UHFFFAOYSA-N	0	0	164.164	0.568	10	30		ACEERN
C=C[C@@](C)(C=O)OC(C)=O	39428366	171078564	/nfs/dbraw/zinc/07/85/64/171078564.db2.gz	PVVRUWASPMJSHJ-ZETCQYMHSA-N	0	0	142.154	0.693	10	30		ACEERN
CN1C(=O)C=C[C@H]1CCC=O	39407623	171078613	/nfs/dbraw/zinc/07/86/13/171078613.db2.gz	VNAPBMRDGBMOPN-SSDOTTSWSA-N	0	0	153.181	0.362	10	30		ACEERN
CN1C(=O)C=C[C@@H]1CCC=O	39407624	171078683	/nfs/dbraw/zinc/07/86/83/171078683.db2.gz	VNAPBMRDGBMOPN-ZETCQYMHSA-N	0	0	153.181	0.362	10	30		ACEERN
C=C[C@](C)(C=O)OC(C)=O	39428367	171078745	/nfs/dbraw/zinc/07/87/45/171078745.db2.gz	PVVRUWASPMJSHJ-SSDOTTSWSA-N	0	0	142.154	0.693	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@H]1CO	169060495	171214266	/nfs/dbraw/zinc/21/42/66/171214266.db2.gz	GXJPMBQLUDQIAV-BQBZGAKWSA-N	0	0	158.197	0.685	10	30		ACEERN
N#Cc1nccn1CCc1cn[nH]c1	306502172	171214408	/nfs/dbraw/zinc/21/44/08/171214408.db2.gz	ANCMETBNJOARJL-UHFFFAOYSA-N	0	0	187.206	0.721	10	30		ACEERN
CC(=O)O[C@@H](C)C#N	1697346	171214942	/nfs/dbraw/zinc/21/49/42/171214942.db2.gz	BMJFWKRWVAQUPA-BYPYZUCNSA-N	0	0	113.116	0.462	10	30		ACEERN
N#CCCCC(N)=O	14649260	171216136	/nfs/dbraw/zinc/21/61/36/171216136.db2.gz	NHMAWNBVHVQDPU-UHFFFAOYSA-N	0	0	112.132	0.166	10	30		ACEERN
CC#CC#CC=O	15274148	171216183	/nfs/dbraw/zinc/21/61/83/171216183.db2.gz	XLZNMAFBLLQIAZ-UHFFFAOYSA-N	0	0	92.097	0.212	10	30		ACEERN
N#CCCN1C(=O)CCCC1=O	35328204	171216724	/nfs/dbraw/zinc/21/67/24/171216724.db2.gz	APXFUKGCLDFQIM-UHFFFAOYSA-N	0	0	166.180	0.439	10	30		ACEERN
N#CCNC(=O)Cc1cccc(O)c1	42417802	171217945	/nfs/dbraw/zinc/21/79/45/171217945.db2.gz	ZJMFPPAXRUOZDB-UHFFFAOYSA-N	0	0	190.202	0.574	10	30		ACEERN
CC1(C)C[C@H]1NC(=O)CC#N	45136801	171218381	/nfs/dbraw/zinc/21/83/81/171218381.db2.gz	JICPYCMZMFMPPP-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
C[Si](C)(C)[C@H]1O[C@H]1C=O	197081504	171218792	/nfs/dbraw/zinc/21/87/92/171218792.db2.gz	VGQWBMHMHOPENN-NTSWFWBYSA-N	0	0	144.246	0.830	10	30		ACEERN
C[C@@H]1OC(CN(C)C)=CC1=O	196062284	171218849	/nfs/dbraw/zinc/21/88/49/171218849.db2.gz	DHZVKDSJDZHVKS-LURJTMIESA-N	0	0	155.197	0.420	10	30		ACEERN
C[Si](C)(C)[C@H]1O[C@@H]1C=O	197081520	171218859	/nfs/dbraw/zinc/21/88/59/171218859.db2.gz	VGQWBMHMHOPENN-PHDIDXHHSA-N	0	0	144.246	0.830	10	30		ACEERN
COC1=CC(=O)c2nccnc2C1=O	196357217	171218872	/nfs/dbraw/zinc/21/88/72/171218872.db2.gz	KESYCUJIWXLJTD-UHFFFAOYSA-N	0	0	190.158	0.386	10	30		ACEERN
C[Si](C)(C)[C@@H]1O[C@H]1C=O	195859270	171218924	/nfs/dbraw/zinc/21/89/24/171218924.db2.gz	VGQWBMHMHOPENN-WDSKDSINSA-N	0	0	144.246	0.830	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C=C[C@H](O)[C@@H]2O1	238200378	171219005	/nfs/dbraw/zinc/21/90/05/171219005.db2.gz	HGCFQLJTJYOOEV-APQOSEDMSA-N	0	0	184.191	0.006	10	30		ACEERN
N#Cc1nsc(C#N)n1	75525124	171219167	/nfs/dbraw/zinc/21/91/67/171219167.db2.gz	FIQXYWYQNLVPTM-UHFFFAOYSA-N	0	0	136.139	0.281	10	30		ACEERN
CC1(C)O[C@@H](O)C=CC1=O	196341595	171219186	/nfs/dbraw/zinc/21/91/86/171219186.db2.gz	PTNLDCMIDSKGHQ-ZCFIWIBFSA-N	0	0	142.154	0.239	10	30		ACEERN
CC1(C)O[C@H](O)C=CC1=O	196341605	171219224	/nfs/dbraw/zinc/21/92/24/171219224.db2.gz	PTNLDCMIDSKGHQ-LURJTMIESA-N	0	0	142.154	0.239	10	30		ACEERN
C=CCCC1CC2(C1)NC(=O)NC2=O	238050863	171219235	/nfs/dbraw/zinc/21/92/35/171219235.db2.gz	ZFJHURBPGZGCNP-UHFFFAOYSA-N	0	0	194.234	0.941	10	30		ACEERN
CCN1C(=O)C(=NN)c2ccccc21	254736588	171219519	/nfs/dbraw/zinc/21/95/19/171219519.db2.gz	OWZFTGKVBIKFDD-UHFFFAOYSA-N	0	0	189.218	0.716	10	30		ACEERN
CN1CCCCC1=NC(N)=S	255969307	171219532	/nfs/dbraw/zinc/21/95/32/171219532.db2.gz	DJIPCSXZWOUNKX-UHFFFAOYSA-N	0	0	171.269	0.744	10	30		ACEERN
N#Cc1c(N)ncc2c1NCCC2	75564573	171219577	/nfs/dbraw/zinc/21/95/77/171219577.db2.gz	WRXYOMOXTUCWLQ-UHFFFAOYSA-N	0	0	174.207	0.894	10	30		ACEERN
C#CCON=Cc1cc[n+]([O-])cc1	255969464	171219969	/nfs/dbraw/zinc/21/99/69/171219969.db2.gz	DLBNKVMPSTVPEF-UHFFFAOYSA-N	0	0	176.175	0.304	10	30		ACEERN
COC1=CC(=O)c2cccnc2C1=O	1708121	171220970	/nfs/dbraw/zinc/22/09/70/171220970.db2.gz	YPRZKRQIBJHYJZ-UHFFFAOYSA-N	0	0	189.170	0.991	10	30		ACEERN
C=C(C)C#CC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O	5158144	171221471	/nfs/dbraw/zinc/22/14/71/171221471.db2.gz	PQAVKHOYIGJVBH-DVVUODLYSA-N	0	0	190.198	0.203	10	30		ACEERN
N#CCCC1OCCO1	5190691	171221616	/nfs/dbraw/zinc/22/16/16/171221616.db2.gz	ILNCXUYVDNKISU-UHFFFAOYSA-N	0	0	127.143	0.663	10	30		ACEERN
C#CCOC[C@@H]1CCC(=O)O1	5178318	171222063	/nfs/dbraw/zinc/22/20/63/171222063.db2.gz	OFRGUEUKTJODEE-ZETCQYMHSA-N	0	0	154.165	0.342	10	30		ACEERN
COC1=CC(=O)c2cc[nH]c2C1=O	14589584	171222634	/nfs/dbraw/zinc/22/26/34/171222634.db2.gz	UVIWOIATAPBTCZ-UHFFFAOYSA-N	0	0	177.159	0.924	10	30		ACEERN
C=CC(=C)[C@H]([NH3+])C(=O)[O-]	13354938	171222759	/nfs/dbraw/zinc/22/27/59/171222759.db2.gz	JLPKOKKVYNEOES-YFKPBYRVSA-N	0	0	127.143	0.141	10	30		ACEERN
SCCNc1ncnc2nc[nH]c12	17300744	171222985	/nfs/dbraw/zinc/22/29/85/171222985.db2.gz	WVWJJXUIDDQMOL-UHFFFAOYSA-N	0	0	195.251	0.695	10	30		ACEERN
C#Cc1ccnc(C(=O)OC)c1	88189796	171223079	/nfs/dbraw/zinc/22/30/79/171223079.db2.gz	DUFAATULZHETGT-UHFFFAOYSA-N	0	0	161.160	0.850	10	30		ACEERN
CN1CCCC/C1=N\C(N)=S	83317896	171223096	/nfs/dbraw/zinc/22/30/96/171223096.db2.gz	DJIPCSXZWOUNKX-RMKNXTFCSA-N	0	0	171.269	0.744	10	30		ACEERN
CC#Cc1nnc([C@H](C)N)o1	83339540	171223300	/nfs/dbraw/zinc/22/33/00/171223300.db2.gz	UEZNFKQFVPLDJZ-YFKPBYRVSA-N	0	0	151.169	0.461	10	30		ACEERN
SC[C@@H]1CCOC1	86895291	171223311	/nfs/dbraw/zinc/22/33/11/171223311.db2.gz	JRKNQYISGWCMNB-RXMQYKEDSA-N	0	0	118.201	0.953	10	30		ACEERN
C#C[C@@H](O)c1cncn1C	85171360	171223403	/nfs/dbraw/zinc/22/34/03/171223403.db2.gz	XCXJPZOJTNQGEV-SSDOTTSWSA-N	0	0	136.154	0.087	10	30		ACEERN
C[C@H]1OC(=O)O[C@H]1C#N	90568430	171224026	/nfs/dbraw/zinc/22/40/26/171224026.db2.gz	XRBRSZZLYLBPDS-DMTCNVIQSA-N	0	0	127.099	0.434	10	30		ACEERN
C[C@H]1OC(=O)O[C@@H]1C#N	90568432	171224040	/nfs/dbraw/zinc/22/40/40/171224040.db2.gz	XRBRSZZLYLBPDS-QWWZWVQMSA-N	0	0	127.099	0.434	10	30		ACEERN
C[C@@H]1OC(=O)O[C@H]1C#N	90568431	171224059	/nfs/dbraw/zinc/22/40/59/171224059.db2.gz	XRBRSZZLYLBPDS-IMJSIDKUSA-N	0	0	127.099	0.434	10	30		ACEERN
CC#Cc1n[nH]c2ncnc(N)c12	89222328	171224120	/nfs/dbraw/zinc/22/41/20/171224120.db2.gz	GVOMFFYDGFXDHE-UHFFFAOYSA-N	0	0	173.179	0.307	10	30		ACEERN
C[C@@H]1OC(=O)O[C@@H]1C#N	90568433	171224157	/nfs/dbraw/zinc/22/41/57/171224157.db2.gz	XRBRSZZLYLBPDS-IUYQGCFVSA-N	0	0	127.099	0.434	10	30		ACEERN
CC#C[C@H]1N=Nc2nc(N)nc(N)c21	89223074	171224162	/nfs/dbraw/zinc/22/41/62/171224162.db2.gz	JIKXWIBAZCYODW-SCSAIBSYSA-N	0	0	188.194	0.803	10	30		ACEERN
N#Cc1nc(C#N)c(C#N)s1	90568336	171224259	/nfs/dbraw/zinc/22/42/59/171224259.db2.gz	QHXJYYKFCBKDNT-UHFFFAOYSA-N	0	0	160.161	0.758	10	30		ACEERN
CC#C[C@@H]1N=Nc2nc(N)nc(N)c21	89223076	171224315	/nfs/dbraw/zinc/22/43/15/171224315.db2.gz	JIKXWIBAZCYODW-BYPYZUCNSA-N	0	0	188.194	0.803	10	30		ACEERN
S[C@H]1[C@@H](S)N2CCN1CC2	90741979	171224623	/nfs/dbraw/zinc/22/46/23/171224623.db2.gz	PHTDWDSCSMAJQD-OLQVQODUSA-N	0	0	176.310	0.129	10	30		ACEERN
CC#Cc1cc(C)nc(N)n1	95923395	171224664	/nfs/dbraw/zinc/22/46/64/171224664.db2.gz	WEPPNBSCTKJETR-UHFFFAOYSA-N	0	0	147.181	0.739	10	30		ACEERN
CCCC#C[C@@H]1O[C@H]1CO	23690916	171224738	/nfs/dbraw/zinc/22/47/38/171224738.db2.gz	OTBRUGHRWMBJEX-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
CCCC#C[C@H]1O[C@@H]1CO	23690913	171224777	/nfs/dbraw/zinc/22/47/77/171224777.db2.gz	OTBRUGHRWMBJEX-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
NC1C(=O)C=C[C@H]2O[C@@H]12	95922148	171224883	/nfs/dbraw/zinc/22/48/83/171224883.db2.gz	YBXSIUIOOKHWOT-INEUFUBQSA-N	0	0	125.127	0.052	10	30		ACEERN
SCCc1nc2cncnc2[nH]1	32139794	171225210	/nfs/dbraw/zinc/22/52/10/171225210.db2.gz	SRFSTFUZPMXDOF-UHFFFAOYSA-N	0	0	180.236	0.825	10	30		ACEERN
S[C@H]1[C@H](S)N2CCN1CC2	200035199	171225276	/nfs/dbraw/zinc/22/52/76/171225276.db2.gz	PHTDWDSCSMAJQD-WDSKDSINSA-N	0	0	176.310	0.129	10	30		ACEERN
C[N+]1(CC(=O)[O-])CCCCC1	33801054	171225661	/nfs/dbraw/zinc/22/56/61/171225661.db2.gz	CRXFBHQGNFQOHL-UHFFFAOYSA-O	0	0	158.221	0.702	10	30		ACEERN
C[C@@H]1OC=CC1=O	107454422	171225753	/nfs/dbraw/zinc/22/57/53/171225753.db2.gz	FAYUQJQOHOTTKW-BYPYZUCNSA-N	0	0	98.101	0.488	10	30		ACEERN
C[C@@H]1OC(C)(C)O[C@@H]1C=O	34077684	171226096	/nfs/dbraw/zinc/22/60/96/171226096.db2.gz	BWFCUWGVXQIDQS-NTSWFWBYSA-N	0	0	144.170	0.725	10	30		ACEERN
CC(=O)/C=C/c1cnc([N+](=O)[O-])n1C	33956991	171226114	/nfs/dbraw/zinc/22/61/14/171226114.db2.gz	IOALFYAJCVAMHB-ONEGZZNKSA-N	0	0	195.178	0.931	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC1	34624893	171226238	/nfs/dbraw/zinc/22/62/38/171226238.db2.gz	MQMWIEMNJWVLES-ZCFIWIBFSA-N	0	0	138.170	0.033	10	30		ACEERN
O=C(OC[C@@H]1CO1)C1CC1	34385099	171226495	/nfs/dbraw/zinc/22/64/95/171226495.db2.gz	DEKMGXYMVCQWQD-LURJTMIESA-N	0	0	142.154	0.338	10	30		ACEERN
CC(=O)/C=C(/N)c1ccccn1	205159600	171226767	/nfs/dbraw/zinc/22/67/67/171226767.db2.gz	PNWOUYRUAUDYIM-SOFGYWHQSA-N	0	0	162.192	0.970	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@@H]1CCCO1	149574639	344068116	/nfs/dbraw/zinc/06/81/16/344068116.db2.gz	CHJYRIFRAZCLNR-GJMOJQLCSA-N	0	0	155.197	0.686	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@@H]1CCCO1	149574342	344068152	/nfs/dbraw/zinc/06/81/52/344068152.db2.gz	CHJYRIFRAZCLNR-CSMHCCOUSA-N	0	0	155.197	0.686	10	30		ACEERN
CCCN[C@@H](C)C#N	20177378	171213567	/nfs/dbraw/zinc/21/35/67/171213567.db2.gz	YLKVFUGRWQHSBV-LURJTMIESA-N	0	0	112.176	0.898	10	30		ACEERN
C#Cc1nc(N2CCCC2)n(C)n1	149952422	344074294	/nfs/dbraw/zinc/07/42/94/344074294.db2.gz	CRIZDGPWIVBGAA-UHFFFAOYSA-N	0	0	176.223	0.397	10	30		ACEERN
C[C@H](S)C(=O)NC1CC1	150015073	344075596	/nfs/dbraw/zinc/07/55/96/344075596.db2.gz	HCJCWVPUTFEEAU-BYPYZUCNSA-N	0	0	145.227	0.583	10	30		ACEERN
N#CCNC(=O)c1cccc(F)c1N	156220951	344081701	/nfs/dbraw/zinc/08/17/01/344081701.db2.gz	XQYTWTREVHEWKG-UHFFFAOYSA-N	0	0	193.181	0.661	10	30		ACEERN
C=CCC(=O)N1C[C@H]2[C@@H](O)CC[C@H]2C1	156511941	344089503	/nfs/dbraw/zinc/08/95/03/344089503.db2.gz	LKFGEANBORNEGC-AEJSXWLSSA-N	0	0	195.262	0.792	10	30		ACEERN
N#Cc1ncn(CCS)c1C#N	156770632	344095243	/nfs/dbraw/zinc/09/52/43/344095243.db2.gz	BEPCUBHILNTTGZ-UHFFFAOYSA-N	0	0	178.220	0.556	10	30		ACEERN
CC(=O)NC1CCN(CCC#N)CC1	157014206	344099503	/nfs/dbraw/zinc/09/95/03/344099503.db2.gz	UCJMAJFHNRHYAG-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
C#CC[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	156621510	344092691	/nfs/dbraw/zinc/09/26/91/344092691.db2.gz	FDBVJNKBXVIOBK-YUMQZZPRSA-N	0	0	167.208	0.605	10	30		ACEERN
CC#CC[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1	156639599	344092848	/nfs/dbraw/zinc/09/28/48/344092848.db2.gz	YXCFKTWTNYVMAJ-HTQZYQBOSA-N	0	0	167.208	0.605	10	30		ACEERN
CC#CC[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1	156639980	344092852	/nfs/dbraw/zinc/09/28/52/344092852.db2.gz	YXCFKTWTNYVMAJ-YUMQZZPRSA-N	0	0	167.208	0.605	10	30		ACEERN
C#CC(=O)C(F)F	156621639	344092859	/nfs/dbraw/zinc/09/28/59/344092859.db2.gz	SQKNRTAXICODBF-UHFFFAOYSA-N	0	0	104.055	0.454	10	30		ACEERN
C#CCC(=O)C(F)F	156627002	344092875	/nfs/dbraw/zinc/09/28/75/344092875.db2.gz	LRKGMEBPSCLNSW-UHFFFAOYSA-N	0	0	118.082	0.844	10	30		ACEERN
C#CC[C@H]1CC[C@H](C(=O)[O-])[NH2+]1	156633885	344092880	/nfs/dbraw/zinc/09/28/80/344092880.db2.gz	NMFUOCNHNPWRTJ-NKWVEPMBSA-N	0	0	153.181	0.215	10	30		ACEERN
C#CC[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	156621396	344092884	/nfs/dbraw/zinc/09/28/84/344092884.db2.gz	FDBVJNKBXVIOBK-SFYZADRCSA-N	0	0	167.208	0.605	10	30		ACEERN
C#C[C@@H](O)c1cn(C)nc1CC	157206692	344101622	/nfs/dbraw/zinc/10/16/22/344101622.db2.gz	PPVDNRUMNBHSHW-SECBINFHSA-N	0	0	164.208	0.649	10	30		ACEERN
CCc1nn(C)cc1/C(N)=N/O	157202527	344101628	/nfs/dbraw/zinc/10/16/28/344101628.db2.gz	FYHSSNHNZVVEFB-UHFFFAOYSA-N	0	0	168.200	0.077	10	30		ACEERN
CCc1nn(C)cc1CC=O	157207606	344101688	/nfs/dbraw/zinc/10/16/88/344101688.db2.gz	DHYHZGTXEUDWGL-UHFFFAOYSA-N	0	0	152.197	0.724	10	30		ACEERN
COc1ccc(=O)n(C[C@@H](C)C#N)n1	157658905	344111463	/nfs/dbraw/zinc/11/14/63/344111463.db2.gz	CKOAGGSWDJZAIU-ZETCQYMHSA-N	0	0	193.206	0.412	10	30		ACEERN
Cc1cc2c(=O)n(CC#N)ccn2n1	157052514	344099978	/nfs/dbraw/zinc/09/99/78/344099978.db2.gz	ADGLPYZLWMTPGT-UHFFFAOYSA-N	0	0	188.190	0.328	10	30		ACEERN
C#C[C@@H](NN)[C@@H](C)C1CC1	158079275	344117944	/nfs/dbraw/zinc/11/79/44/344117944.db2.gz	GKILDBVIHFXBDN-POYBYMJQSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@@H](NN)c1c(C)nn(C)c1C	158084268	344117946	/nfs/dbraw/zinc/11/79/46/344117946.db2.gz	UIASULIGEKIJOS-MRVPVSSYSA-N	0	0	178.239	0.175	10	30		ACEERN
C#C[C@@H](NN)c1ccc(C)nc1C	158074508	344117948	/nfs/dbraw/zinc/11/79/48/344117948.db2.gz	YJJMKYRBCYBWIZ-SNVBAGLBSA-N	0	0	175.235	0.836	10	30		ACEERN
C#C[C@@H](NN)c1scnc1C	158076241	344117965	/nfs/dbraw/zinc/11/79/65/344117965.db2.gz	JWHUKJKNNMUAFS-ZCFIWIBFSA-N	0	0	167.237	0.589	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCCCO1	158083824	344117966	/nfs/dbraw/zinc/11/79/66/344117966.db2.gz	BYAAAVLTEJGWEJ-SFYZADRCSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@H](NN)c1ccc(C)nc1	158076989	344117969	/nfs/dbraw/zinc/11/79/69/344117969.db2.gz	GSDVZFOIKNRBOU-VIFPVBQESA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1ccc(C)nc1	158076839	344117970	/nfs/dbraw/zinc/11/79/70/344117970.db2.gz	GSDVZFOIKNRBOU-SECBINFHSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1ccc(C)o1	158111093	344118636	/nfs/dbraw/zinc/11/86/36/344118636.db2.gz	HSRWTLANPZOPSI-SSDOTTSWSA-N	0	0	150.181	0.726	10	30		ACEERN
C#C[C@H](NN)c1ccncc1Cl	158112869	344119196	/nfs/dbraw/zinc/11/91/96/344119196.db2.gz	AUJPPVSGYGJSRU-QMMMGPOBSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@@H](NN)c1cc(C)nnc1C	158127604	344119399	/nfs/dbraw/zinc/11/93/99/344119399.db2.gz	LOSYMRSJCOGEGN-SECBINFHSA-N	0	0	176.223	0.231	10	30		ACEERN
C#C[C@@H](NN)c1snnc1C(C)C	158140351	344119746	/nfs/dbraw/zinc/11/97/46/344119746.db2.gz	YDUQLLSXXGWILQ-ZCFIWIBFSA-N	0	0	196.279	0.799	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCSC1	158140923	344119752	/nfs/dbraw/zinc/11/97/52/344119752.db2.gz	QHZGONWNBMWXMW-BQBZGAKWSA-N	0	0	156.254	0.205	10	30		ACEERN
COc1ccc(=O)n(CCCC#N)n1	157659352	344111501	/nfs/dbraw/zinc/11/15/01/344111501.db2.gz	HSGXTZFBNAIIJK-UHFFFAOYSA-N	0	0	193.206	0.556	10	30		ACEERN
C=C[C@@H](NN)c1c(C)nn(C)c1C	158428170	344126414	/nfs/dbraw/zinc/12/64/14/344126414.db2.gz	WXXYZEQFMFIWDI-MRVPVSSYSA-N	0	0	180.255	0.727	10	30		ACEERN
C=C[C@H](NN)c1ccnnc1	158436375	344127013	/nfs/dbraw/zinc/12/70/13/344127013.db2.gz	HWOVIDFUGNZXBB-ZETCQYMHSA-N	0	0	150.185	0.167	10	30		ACEERN
C[C@@H](C#N)N1C[C@H](CO)OC(C)(C)C1	158655071	344130133	/nfs/dbraw/zinc/13/01/33/344130133.db2.gz	JZDBYXZPGQNALV-DTWKUNHWSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H](C#N)N1C[C@H](CO)OC(C)(C)C1	158655204	344130138	/nfs/dbraw/zinc/13/01/38/344130138.db2.gz	JZDBYXZPGQNALV-RKDXNWHRSA-N	0	0	198.266	0.370	10	30		ACEERN
C=CCN1C(=O)NC(=O)C(C)(C)C1=O	159072818	344138152	/nfs/dbraw/zinc/13/81/52/344138152.db2.gz	FSPYJPQHXLVHEP-UHFFFAOYSA-N	0	0	196.206	0.277	10	30		ACEERN
C=CCN1C(=O)NC(=O)C2(CC2)C1=O	159073123	344138205	/nfs/dbraw/zinc/13/82/05/344138205.db2.gz	OIXUWAFYLBMHOO-UHFFFAOYSA-N	0	0	194.190	0.031	10	30		ACEERN
CC#CCCN1CCOC[C@H]1CO	159296901	344141749	/nfs/dbraw/zinc/14/17/49/344141749.db2.gz	IRXMXXYOPWSORG-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
C[C@@H](O)[C@@H]1CCN(CC#N)C1	159373947	344143175	/nfs/dbraw/zinc/14/31/75/344143175.db2.gz	HOLHDWMGWADBEA-HTQZYQBOSA-N	0	0	154.213	0.213	10	30		ACEERN
Cc1ncoc1C(=O)N(C)[C@@H](C)C#N	159427184	344144533	/nfs/dbraw/zinc/14/45/33/344144533.db2.gz	AQTVIGCVCVRRDU-LURJTMIESA-N	0	0	193.206	0.967	10	30		ACEERN
C[C@@H]1OCC[C@@]1(O)CC=O	159423081	344144600	/nfs/dbraw/zinc/14/46/00/344144600.db2.gz	CSMXWUSZRVTCSR-BQBZGAKWSA-N	0	0	144.170	0.115	10	30		ACEERN
O=CC[C@H](O)[C@@H]1CCCO1	159427001	344144612	/nfs/dbraw/zinc/14/46/12/344144612.db2.gz	GETPWXMQSNFOSC-BQBZGAKWSA-N	0	0	144.170	0.115	10	30		ACEERN
O=CC[C@H](O)[C@H]1CCCO1	159426863	344144614	/nfs/dbraw/zinc/14/46/14/344144614.db2.gz	GETPWXMQSNFOSC-NKWVEPMBSA-N	0	0	144.170	0.115	10	30		ACEERN
Cn1nccc1[C@H](O)CC=O	159437243	344145071	/nfs/dbraw/zinc/14/50/71/344145071.db2.gz	GTSXLXZUDFGQSD-SSDOTTSWSA-N	0	0	154.169	0.043	10	30		ACEERN
O=CC[C@@H](O)c1cscn1	159434213	344145074	/nfs/dbraw/zinc/14/50/74/344145074.db2.gz	YMGVGIDCHITJLD-ZCFIWIBFSA-N	0	0	157.194	0.766	10	30		ACEERN
Cc1csc([C@@H](N)C#N)n1	159551838	344147985	/nfs/dbraw/zinc/14/79/85/344147985.db2.gz	JBQQZWNDCHCAAP-YFKPBYRVSA-N	0	0	153.210	0.975	10	30		ACEERN
C[C@@H]1CC(OC[C@H](N)C#N)C[C@@H](C)O1	159612487	344149644	/nfs/dbraw/zinc/14/96/44/344149644.db2.gz	OIEDCSVOVYNLTQ-IWSPIJDZSA-N	0	0	198.266	0.810	10	30		ACEERN
C#Cc1csc(N2CC[NH2+]CC2)n1	159704858	344150776	/nfs/dbraw/zinc/15/07/76/344150776.db2.gz	HSXOBYXNLVZMFJ-UHFFFAOYSA-N	0	0	193.275	0.534	10	30		ACEERN
C#CCC[C@@H](O)c1ccnnc1	159900902	344154026	/nfs/dbraw/zinc/15/40/26/344154026.db2.gz	PLUVQSHFGSCBCZ-SECBINFHSA-N	0	0	162.192	0.923	10	30		ACEERN
C#CCN(CC)c1ccc(N)nn1	159951461	344155163	/nfs/dbraw/zinc/15/51/63/344155163.db2.gz	UIVRVFSPRYRMOW-UHFFFAOYSA-N	0	0	176.223	0.518	10	30		ACEERN
O=C[C@@H](O)C1=COCCC1	159977787	344155928	/nfs/dbraw/zinc/15/59/28/344155928.db2.gz	WAZHEIDUTDOIJT-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
O=C1C=C(N2CCC[C@H](O)C2)CC1	160214477	344160242	/nfs/dbraw/zinc/16/02/42/344160242.db2.gz	VZXVXBSXRDDLMU-JTQLQIEISA-N	0	0	181.235	0.690	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1ccnn1C	160235543	344160680	/nfs/dbraw/zinc/16/06/80/344160680.db2.gz	KPVLAQBUZKWTNO-POYBYMJQSA-N	0	0	165.196	0.613	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)CCN1C	160241873	344160681	/nfs/dbraw/zinc/16/06/81/344160681.db2.gz	DMJFWWBGBKZDOO-VIFPVBQESA-N	0	0	194.278	0.869	10	30		ACEERN
C[C@H](C#N)[C@@H](O)c1ccnn1C	160235658	344160689	/nfs/dbraw/zinc/16/06/89/344160689.db2.gz	KPVLAQBUZKWTNO-HTRCEHHLSA-N	0	0	165.196	0.613	10	30		ACEERN
O=C1C=C(N2CCCOCC2)CC1	160237098	344160694	/nfs/dbraw/zinc/16/06/94/344160694.db2.gz	ONKSYRMWGRMFHY-UHFFFAOYSA-N	0	0	181.235	0.956	10	30		ACEERN
Cn1nccc1[C@@H](O)CC#N	160235931	344160697	/nfs/dbraw/zinc/16/06/97/344160697.db2.gz	FIDPGQLAHXJERP-ZETCQYMHSA-N	0	0	151.169	0.367	10	30		ACEERN
O=C1C=C(N2CC[C@H](O)C2)CC1	160236531	344160702	/nfs/dbraw/zinc/16/07/02/344160702.db2.gz	CUENJBHNOXSJKR-VIFPVBQESA-N	0	0	167.208	0.300	10	30		ACEERN
O=C1C=C(N2CCNC(=O)CC2)CC1	160237841	344160705	/nfs/dbraw/zinc/16/07/05/344160705.db2.gz	DULCYTOLANAPFS-UHFFFAOYSA-N	0	0	194.234	0.055	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)CCN1C	160241750	344160715	/nfs/dbraw/zinc/16/07/15/344160715.db2.gz	DMJFWWBGBKZDOO-SECBINFHSA-N	0	0	194.278	0.869	10	30		ACEERN
CN(C1=CC(=O)CC1)[C@H]1CCOC1	160262608	344161254	/nfs/dbraw/zinc/16/12/54/344161254.db2.gz	MKVLJGVOTICVMI-VIFPVBQESA-N	0	0	181.235	0.954	10	30		ACEERN
CC(=O)N[C@H]1CCN([C@H](C)C#N)C1	160254530	344161255	/nfs/dbraw/zinc/16/12/55/344161255.db2.gz	UIHOHBLAKBSMPQ-APPZFPTMSA-N	0	0	181.239	0.109	10	30		ACEERN
O=C1C=C(N2CCC(CO)CC2)CC1	160197923	344159715	/nfs/dbraw/zinc/15/97/15/344159715.db2.gz	YUMRHHCCHYAWRO-UHFFFAOYSA-N	0	0	195.262	0.938	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)CCO1	160192742	344159719	/nfs/dbraw/zinc/15/97/19/344159719.db2.gz	OZMHNDAVOMYUJZ-MRVPVSSYSA-N	0	0	181.235	0.954	10	30		ACEERN
C=C(Cl)CNC(=O)c1ccnnc1	160222984	344160221	/nfs/dbraw/zinc/16/02/21/344160221.db2.gz	LAQNBEPENXNSJA-UHFFFAOYSA-N	0	0	197.625	0.959	10	30		ACEERN
CO[C@H](C)C(=O)N[C@@H](C)C#N	160572582	344170277	/nfs/dbraw/zinc/17/02/77/344170277.db2.gz	BKNHETVZJRNOMC-NTSWFWBYSA-N	0	0	156.185	0.050	10	30		ACEERN
C#C[C@H](O)c1cnccn1	160569495	344170279	/nfs/dbraw/zinc/17/02/79/344170279.db2.gz	DOMIZZVGZVJMIT-ZETCQYMHSA-N	0	0	134.138	0.143	10	30		ACEERN
C#C[C@@H](O)CSC	160579767	344170312	/nfs/dbraw/zinc/17/03/12/344170312.db2.gz	JOJRVBNEZSJTOQ-RXMQYKEDSA-N	0	0	116.185	0.344	10	30		ACEERN
CC#CCNC(=O)N1CCOCC1	160574829	344170320	/nfs/dbraw/zinc/17/03/20/344170320.db2.gz	DTUTWVBLAXHJRM-UHFFFAOYSA-N	0	0	182.223	0.052	10	30		ACEERN
CO[C@@H](C)C(=O)N[C@@H](C)C#N	160572812	344170329	/nfs/dbraw/zinc/17/03/29/344170329.db2.gz	BKNHETVZJRNOMC-WDSKDSINSA-N	0	0	156.185	0.050	10	30		ACEERN
CC#CCNC(=O)N(C)C	160574980	344170342	/nfs/dbraw/zinc/17/03/42/344170342.db2.gz	GTWCCJNKLMNRKC-UHFFFAOYSA-N	0	0	140.186	0.281	10	30		ACEERN
C#C[C@H](O)CCCOC	160577159	344170343	/nfs/dbraw/zinc/17/03/43/344170343.db2.gz	YVDCZGZNLQBTKR-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C#C[C@H](O)CSC	160579867	344170367	/nfs/dbraw/zinc/17/03/67/344170367.db2.gz	JOJRVBNEZSJTOQ-YFKPBYRVSA-N	0	0	116.185	0.344	10	30		ACEERN
C#C[C@@H](O)CCCOC	160577030	344170368	/nfs/dbraw/zinc/17/03/68/344170368.db2.gz	YVDCZGZNLQBTKR-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
CO[C@H](C)C(=O)N[C@H](C)C#N	160572699	344170375	/nfs/dbraw/zinc/17/03/75/344170375.db2.gz	BKNHETVZJRNOMC-PHDIDXHHSA-N	0	0	156.185	0.050	10	30		ACEERN
O=C1C=C(NCc2cn[nH]c2)CC1	160307243	344162703	/nfs/dbraw/zinc/16/27/03/344162703.db2.gz	FDCFVRGZSUURIU-UHFFFAOYSA-N	0	0	177.207	0.746	10	30		ACEERN
C[C@@](O)(C=O)CC1CC1	161167444	344186363	/nfs/dbraw/zinc/18/63/63/344186363.db2.gz	RKQISZCDOYXRKW-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
CC(C)(C#CC#N)S(C)(=O)=O	161215789	344187294	/nfs/dbraw/zinc/18/72/94/344187294.db2.gz	BBFSVFYQBMGQCF-UHFFFAOYSA-N	0	0	171.221	0.337	10	30		ACEERN
C=C[C@H](C)Nc1ncc[nH]c1=O	162170971	344204551	/nfs/dbraw/zinc/20/45/51/344204551.db2.gz	SQCHCEZEGBRAFY-LURJTMIESA-N	0	0	165.196	0.756	10	30		ACEERN
C#CC[C@@H](O)c1ccnnc1	162187476	344204898	/nfs/dbraw/zinc/20/48/98/344204898.db2.gz	OGPNVCNQRUYDBK-MRVPVSSYSA-N	0	0	148.165	0.533	10	30		ACEERN
C#CC[C@@H](O)c1cc(C)nn1C	162197522	344204901	/nfs/dbraw/zinc/20/49/01/344204901.db2.gz	ONEILZJGIFGTRQ-SECBINFHSA-N	0	0	164.208	0.785	10	30		ACEERN
C#CC[C@H](O)c1ccnnc1	162187340	344204925	/nfs/dbraw/zinc/20/49/25/344204925.db2.gz	OGPNVCNQRUYDBK-QMMMGPOBSA-N	0	0	148.165	0.533	10	30		ACEERN
C[C@@H]1CC[C@@H](COS(C)(=O)=O)O1	162200584	344204966	/nfs/dbraw/zinc/20/49/66/344204966.db2.gz	KQCJLVGVSZWTTD-RQJHMYQMSA-N	0	0	194.252	0.530	10	30		ACEERN
C[C@@H]1CC[C@H](COS(C)(=O)=O)O1	162200325	344204968	/nfs/dbraw/zinc/20/49/68/344204968.db2.gz	KQCJLVGVSZWTTD-RNFRBKRXSA-N	0	0	194.252	0.530	10	30		ACEERN
C#CC[C@H](O)c1cc(C)nn1C	162197666	344204977	/nfs/dbraw/zinc/20/49/77/344204977.db2.gz	ONEILZJGIFGTRQ-VIFPVBQESA-N	0	0	164.208	0.785	10	30		ACEERN
C[C@H]1CC[C@@H](COS(C)(=O)=O)O1	162200697	344205010	/nfs/dbraw/zinc/20/50/10/344205010.db2.gz	KQCJLVGVSZWTTD-BQBZGAKWSA-N	0	0	194.252	0.530	10	30		ACEERN
C#CC(=O)Nc1cccc(F)n1	162235750	344205390	/nfs/dbraw/zinc/20/53/90/344205390.db2.gz	YITNYPBSXJHYSD-UHFFFAOYSA-N	0	0	164.139	0.792	10	30		ACEERN
C[C@H]1OCC[C@@H]1N(C)C(=O)CS	161883234	344200105	/nfs/dbraw/zinc/20/01/05/344200105.db2.gz	ZWFUTZBNEQMFAM-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C#CCCNc1ncc[nH]c1=O	161915057	344200460	/nfs/dbraw/zinc/20/04/60/344200460.db2.gz	LVOQJMNAFVNNBY-UHFFFAOYSA-N	0	0	163.180	0.205	10	30		ACEERN
C#CC[C@H](N)c1nc(N(C)C)no1	161911291	344200462	/nfs/dbraw/zinc/20/04/62/344200462.db2.gz	IOFDXKMWTFUMMY-LURJTMIESA-N	0	0	180.211	0.159	10	30		ACEERN
N#Cc1cc(N)ccc1OC1COC1	162008629	344202163	/nfs/dbraw/zinc/20/21/63/344202163.db2.gz	UFUSKCAIEXTKSM-UHFFFAOYSA-N	0	0	190.202	0.918	10	30		ACEERN
CCNC(=[NH+]N)[C@@H]1CO[C@@H](C)C1	162367045	344207079	/nfs/dbraw/zinc/20/70/79/344207079.db2.gz	JEHQRPQUKVCZGA-BQBZGAKWSA-N	0	0	171.244	0.293	10	30		ACEERN
C[C@@H](CO)Sc1cnc(C#N)cn1	162421598	344208022	/nfs/dbraw/zinc/20/80/22/344208022.db2.gz	IPEYQEFOEOEPCJ-LURJTMIESA-N	0	0	195.247	0.821	10	30		ACEERN
C[C@@H](CO)Sc1nnccc1C#N	162415777	344208029	/nfs/dbraw/zinc/20/80/29/344208029.db2.gz	PAYNEGAYUHVXIO-LURJTMIESA-N	0	0	195.247	0.821	10	30		ACEERN
C[C@H](CO)Sc1cnc(C#N)cn1	162421723	344208082	/nfs/dbraw/zinc/20/80/82/344208082.db2.gz	IPEYQEFOEOEPCJ-ZCFIWIBFSA-N	0	0	195.247	0.821	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC=CCC1	163161975	344219847	/nfs/dbraw/zinc/21/98/47/344219847.db2.gz	DZRRVPCLBHOVNZ-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
C[C@@H](CN/C(N)=[NH+]/O)C(C)(C)C	163182067	344219899	/nfs/dbraw/zinc/21/98/99/344219899.db2.gz	PJJODZPYEHXYLC-LURJTMIESA-N	0	0	173.260	0.962	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC=CCC1	163162095	344219932	/nfs/dbraw/zinc/21/99/32/344219932.db2.gz	DZRRVPCLBHOVNZ-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
CC#CCCNC(=O)[C@H]1OCC[C@@H]1C	163345695	344222477	/nfs/dbraw/zinc/22/24/77/344222477.db2.gz	ZPPUXDSSSAWFIN-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
Cc1c(C#CCCCO)cnn1C	163543284	344224595	/nfs/dbraw/zinc/22/45/95/344224595.db2.gz	IYBOKGQLYPMRDB-UHFFFAOYSA-N	0	0	178.235	0.853	10	30		ACEERN
C#C[C@H](NC)c1cnns1	163787476	344230279	/nfs/dbraw/zinc/23/02/79/344230279.db2.gz	KGNDSCBJJQWGAO-YFKPBYRVSA-N	0	0	153.210	0.432	10	30		ACEERN
C=C[C@H](NC)c1csnn1	163855484	344231753	/nfs/dbraw/zinc/23/17/53/344231753.db2.gz	YJHVYXJTWIBSFU-YFKPBYRVSA-N	0	0	155.226	0.985	10	30		ACEERN
N#CCCN1C(=O)[C@H]2CCC[C@@H]2C1=O	163509090	344224222	/nfs/dbraw/zinc/22/42/22/344224222.db2.gz	OPXUVKQYKDKCIO-YUMQZZPRSA-N	0	0	192.218	0.685	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C	163871725	344231860	/nfs/dbraw/zinc/23/18/60/344231860.db2.gz	LIIVRAOJUIZFPY-BIIVOSGPSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1OCC[C@@H]1C	163871558	344231864	/nfs/dbraw/zinc/23/18/64/344231864.db2.gz	LIIVRAOJUIZFPY-FXQIFTODSA-N	0	0	182.223	0.440	10	30		ACEERN
C=C[C@H](NC)c1cnsn1	163862317	344231872	/nfs/dbraw/zinc/23/18/72/344231872.db2.gz	BOZPHNGSGCCFQH-YFKPBYRVSA-N	0	0	155.226	0.985	10	30		ACEERN
C=C[C@H](NC)c1cnns1	163914353	344233106	/nfs/dbraw/zinc/23/31/06/344233106.db2.gz	HGBQMEZRIZVVPJ-YFKPBYRVSA-N	0	0	155.226	0.985	10	30		ACEERN
C=CCCC(=O)N1CCOCC1	164061922	344236369	/nfs/dbraw/zinc/23/63/69/344236369.db2.gz	FWRCDIXNKNZUEC-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
N=NC(N)Nc1ccccc1F	164585489	344247200	/nfs/dbraw/zinc/24/72/00/344247200.db2.gz	QPTSFQKLMPJSMX-UHFFFAOYSA-N	0	0	168.175	0.426	10	30		ACEERN
Cc1ccc(F)c(NC(N)N=N)c1	164588312	344247203	/nfs/dbraw/zinc/24/72/03/344247203.db2.gz	DXBHFXKDZOTOBX-UHFFFAOYSA-N	0	0	182.202	0.734	10	30		ACEERN
NN=C(N)Nc1cc(F)ccc1F	164581824	344247221	/nfs/dbraw/zinc/24/72/21/344247221.db2.gz	LWOBPZKAWNSCGG-UHFFFAOYSA-N	0	0	186.165	0.565	10	30		ACEERN
Cc1ccc(NC(N)N=N)c(F)c1	164587190	344247336	/nfs/dbraw/zinc/24/73/36/344247336.db2.gz	ZRTICIRYYKAWCM-UHFFFAOYSA-N	0	0	182.202	0.734	10	30		ACEERN
CNC(N=N)N[C@@H](C)C1CCCCC1	164635947	344248111	/nfs/dbraw/zinc/24/81/11/344248111.db2.gz	TXCQZGFCVNSNCZ-QMMMGPOBSA-N	0	0	198.314	0.994	10	30		ACEERN
CNC(N=N)N(C)c1ccccc1	164634506	344248228	/nfs/dbraw/zinc/24/82/28/344248228.db2.gz	HVEZAZGDWXUDQX-UHFFFAOYSA-N	0	0	178.239	0.572	10	30		ACEERN
C#C[C@H](C)Nc1cc(N)ncn1	165116254	344258567	/nfs/dbraw/zinc/25/85/67/344258567.db2.gz	FWXABOZYIJEUCN-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
CC#CCNc1cc(N)ncn1	165112818	344258578	/nfs/dbraw/zinc/25/85/78/344258578.db2.gz	VUBARRBXMZNNFZ-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cccn1C	165223218	344260064	/nfs/dbraw/zinc/26/00/64/344260064.db2.gz	ICYWLSONALDSFA-MRVPVSSYSA-N	0	0	176.219	0.777	10	30		ACEERN
N#CC1(C(=O)Nc2nccnn2)CC1	165197862	344260070	/nfs/dbraw/zinc/26/00/70/344260070.db2.gz	DHTHQGFSNPRUBX-UHFFFAOYSA-N	0	0	189.178	0.114	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CCC1	165220531	344260072	/nfs/dbraw/zinc/26/00/72/344260072.db2.gz	BFKKUAJHPXVGNY-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@@H](C)O1	165241238	344260637	/nfs/dbraw/zinc/26/06/37/344260637.db2.gz	JTYGPSQANJOFHU-DJLDLDEBSA-N	0	0	181.235	0.692	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cnoc1C	165276513	344260873	/nfs/dbraw/zinc/26/08/73/344260873.db2.gz	GJBJQOMMYWNTIP-LURJTMIESA-N	0	0	178.191	0.735	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccccn1	165257632	344261069	/nfs/dbraw/zinc/26/10/69/344261069.db2.gz	DHOMSQJGAWJMPI-QMMMGPOBSA-N	0	0	174.203	0.833	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cnccn1	165259115	344261098	/nfs/dbraw/zinc/26/10/98/344261098.db2.gz	FYYOCLZEILQHSN-ZETCQYMHSA-N	0	0	175.191	0.228	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1OCC[C@@H]1C	165322883	344261875	/nfs/dbraw/zinc/26/18/75/344261875.db2.gz	BJCUZMARQQFYKW-CIUDSAMLSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@]1(C)CCCO1	165320086	344261884	/nfs/dbraw/zinc/26/18/84/344261884.db2.gz	WSAFKSHSLIHUSC-WPRPVWTQSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@H](C)Nc1ncc[nH]c1=O	165493495	344265225	/nfs/dbraw/zinc/26/52/25/344265225.db2.gz	UPOYOTINQJGKQN-LURJTMIESA-N	0	0	163.180	0.204	10	30		ACEERN
[N-]=[N+]=Nc1ncc[nH]c1=O	165594456	344266657	/nfs/dbraw/zinc/26/66/57/344266657.db2.gz	RLEDFNFDGTWHSE-UHFFFAOYSA-N	0	0	137.102	0.712	10	30		ACEERN
C#CC(C)(C)Nc1cc(=O)[nH]cn1	165828882	344270608	/nfs/dbraw/zinc/27/06/08/344270608.db2.gz	FPGPWSJIZUBKSX-UHFFFAOYSA-N	0	0	177.207	0.594	10	30		ACEERN
C#CCCNc1cc(=O)[nH]c(CC)n1	165830086	344270646	/nfs/dbraw/zinc/27/06/46/344270646.db2.gz	GQGMYRGMTFBNMK-UHFFFAOYSA-N	0	0	191.234	0.768	10	30		ACEERN
C#C[C@H](NN)c1cccs1	165835613	344271080	/nfs/dbraw/zinc/27/10/80/344271080.db2.gz	MVQSWQZKIMFOTH-LURJTMIESA-N	0	0	152.222	0.886	10	30		ACEERN
C#C[C@@H](NN)c1cccs1	165835733	344271144	/nfs/dbraw/zinc/27/11/44/344271144.db2.gz	MVQSWQZKIMFOTH-ZCFIWIBFSA-N	0	0	152.222	0.886	10	30		ACEERN
C#C[C@H](C)Nc1cc(=O)[nH]cn1	165976020	344272799	/nfs/dbraw/zinc/27/27/99/344272799.db2.gz	KPRBRANUPZONDL-LURJTMIESA-N	0	0	163.180	0.204	10	30		ACEERN
C#C[C@H](Cc1ccccc1)NN	166066050	344274271	/nfs/dbraw/zinc/27/42/71/344274271.db2.gz	QLDOTQRHEACEAS-SNVBAGLBSA-N	0	0	160.220	0.694	10	30		ACEERN
Cn1nc(C(C)(C)C#N)cc1N	166070694	344274331	/nfs/dbraw/zinc/27/43/31/344274331.db2.gz	LZPVJPXUQZMWTH-UHFFFAOYSA-N	0	0	164.212	0.803	10	30		ACEERN
CC#CCNc1cc(=O)[nH]cn1	165898580	344272512	/nfs/dbraw/zinc/27/25/12/344272512.db2.gz	GHUKVDJCYAOODY-UHFFFAOYSA-N	0	0	163.180	0.205	10	30		ACEERN
Cn1ccnc1C#CC(C)(C)O	165960736	344272650	/nfs/dbraw/zinc/27/26/50/344272650.db2.gz	DPSRWSIRPDDOEG-UHFFFAOYSA-N	0	0	164.208	0.543	10	30		ACEERN
C#C[C@H](NN)c1ccncc1	166285976	344278500	/nfs/dbraw/zinc/27/85/00/344278500.db2.gz	JCCRHMSNUTZTJR-QMMMGPOBSA-N	0	0	147.181	0.219	10	30		ACEERN
C#CC[C@@H](NN)c1ccncc1	166297613	344278510	/nfs/dbraw/zinc/27/85/10/344278510.db2.gz	CQFJQKQUAUWMLJ-SECBINFHSA-N	0	0	161.208	0.609	10	30		ACEERN
C#CC[C@H](NN)c1ccncc1	166297494	344278515	/nfs/dbraw/zinc/27/85/15/344278515.db2.gz	CQFJQKQUAUWMLJ-VIFPVBQESA-N	0	0	161.208	0.609	10	30		ACEERN
C#C[C@@H](NN)c1ccsc1	166357747	344280100	/nfs/dbraw/zinc/28/01/00/344280100.db2.gz	KWIXMJAPPCGJRD-SSDOTTSWSA-N	0	0	152.222	0.886	10	30		ACEERN
C#C[C@@H](C)NCC#N	166714166	344287830	/nfs/dbraw/zinc/28/78/30/344287830.db2.gz	HSRVYDWDXFSKEF-ZCFIWIBFSA-N	0	0	108.144	0.121	10	30		ACEERN
CC(C)[C@@H]1CCN(/C(N)=[NH+]/O)C1	166724770	344287861	/nfs/dbraw/zinc/28/78/61/344287861.db2.gz	QAQOIZATBLNOCC-SSDOTTSWSA-N	0	0	171.244	0.668	10	30		ACEERN
O=CC#CC#CCO[C@@H]1CCCCO1	166745391	344288355	/nfs/dbraw/zinc/28/83/55/344288355.db2.gz	CHSUKHOEVVFXBM-NSHDSACASA-N	0	0	192.214	0.735	10	30		ACEERN
C#C[C@@H](C)N1C[C@@H](C)C(=O)NC1=O	167219563	344300146	/nfs/dbraw/zinc/30/01/46/344300146.db2.gz	XGTAXOKSGSNTIW-RNFRBKRXSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@@H](C)Nc1nc(N)ns1	167219229	344300159	/nfs/dbraw/zinc/30/01/59/344300159.db2.gz	ZIDPNCBLDNAREZ-SCSAIBSYSA-N	0	0	168.225	0.554	10	30		ACEERN
C#C[C@@H](C)N1C(=O)N=C(N)C1(C)C	167221798	344300170	/nfs/dbraw/zinc/30/01/70/344300170.db2.gz	UZFGBYTXWQKFPN-ZCFIWIBFSA-N	0	0	179.223	0.580	10	30		ACEERN
C#C[C@H](C)Nc1nc(N)ns1	167219135	344300171	/nfs/dbraw/zinc/30/01/71/344300171.db2.gz	ZIDPNCBLDNAREZ-BYPYZUCNSA-N	0	0	168.225	0.554	10	30		ACEERN
COc1nccnc1C#CCCCO	167539957	344307959	/nfs/dbraw/zinc/30/79/59/344307959.db2.gz	DRGUAQKAAWNWLV-UHFFFAOYSA-N	0	0	192.218	0.609	10	30		ACEERN
C=C(C)CN1CCC(=O)C1	167605783	344309477	/nfs/dbraw/zinc/30/94/77/344309477.db2.gz	XLBBZCGHAGCXJE-UHFFFAOYSA-N	0	0	139.198	0.837	10	30		ACEERN
C#CCC(=O)[C@H](C)S(C)(=O)=O	167696577	344311694	/nfs/dbraw/zinc/31/16/94/344311694.db2.gz	LWFXOYQNTWNBFR-LURJTMIESA-N	0	0	174.221	0.012	10	30		ACEERN
CC#CCNCc1ccncn1	167688203	344311703	/nfs/dbraw/zinc/31/17/03/344311703.db2.gz	OZNYDZMPKJWCAL-UHFFFAOYSA-N	0	0	161.208	0.590	10	30		ACEERN
C=C(C)CN1CCC(=O)NC1=O	167713481	344312312	/nfs/dbraw/zinc/31/23/12/344312312.db2.gz	RQHGWEJNHNLPEW-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
C[C@H](C#N)N[C@@H]1C[C@H](O)C1(C)C	168211505	344324871	/nfs/dbraw/zinc/32/48/71/344324871.db2.gz	YMPAAYRVOQXYPG-PRJMDXOYSA-N	0	0	168.240	0.647	10	30		ACEERN
C[C@H](C#N)N1C(=O)[C@H]2CCC[C@@H]2C1=O	168662580	344334779	/nfs/dbraw/zinc/33/47/79/344334779.db2.gz	SPTFLFUTNFILKZ-CSMHCCOUSA-N	0	0	192.218	0.684	10	30		ACEERN
O=C(C1=CCCO1)[C@H]1COCCO1	168366641	344329234	/nfs/dbraw/zinc/32/92/34/344329234.db2.gz	DNKHJTPHPILHHK-MRVPVSSYSA-N	0	0	184.191	0.275	10	30		ACEERN
C#C[C@@H]1COC(=O)O1	168375512	344329443	/nfs/dbraw/zinc/32/94/43/344329443.db2.gz	FOLJHXWWJYUOJV-SCSAIBSYSA-N	0	0	112.084	0.155	10	30		ACEERN
CC#CC[C@H](NN)C(F)(F)F	169045204	344343074	/nfs/dbraw/zinc/34/30/74/344343074.db2.gz	XXAWQKMQOLYRTF-YFKPBYRVSA-N	0	0	166.146	0.794	10	30		ACEERN
N#CCc1nnc(C[C@H]2CCOC2)[nH]1	169083596	344343887	/nfs/dbraw/zinc/34/38/87/344343887.db2.gz	BYXNNDUPJFGCEQ-SSDOTTSWSA-N	0	0	192.222	0.450	10	30		ACEERN
C#C[C@H](Cc1csc(C)n1)NN	168958258	344340917	/nfs/dbraw/zinc/34/09/17/344340917.db2.gz	NGFNETXXWNEOCO-SSDOTTSWSA-N	0	0	181.264	0.459	10	30		ACEERN
C=CCCN1C[C@H](O)CC1=O	168956712	344340918	/nfs/dbraw/zinc/34/09/18/344340918.db2.gz	RHDOEGJCHRGNRG-SSDOTTSWSA-N	0	0	155.197	0.156	10	30		ACEERN
C/C(=N\N)c1cccc(/C(C)=N/N)n1	169659375	344351430	/nfs/dbraw/zinc/35/14/30/344351430.db2.gz	LDBKYKMQGYVGPE-AANLELRNSA-N	0	0	191.238	0.447	10	30		ACEERN
CC1CN(C(=O)c2c[nH]c(C#N)c2)C1	170597267	344354093	/nfs/dbraw/zinc/35/40/93/344354093.db2.gz	JMXOQRRBTSNCOA-UHFFFAOYSA-N	0	0	189.218	0.978	10	30		ACEERN
COc1ccc(C#CC(N)=O)cc1	196675794	344358407	/nfs/dbraw/zinc/35/84/07/344358407.db2.gz	NTMHXCKFDHSINW-UHFFFAOYSA-N	0	0	175.187	0.532	10	30		ACEERN
C#C[Si](C#C)(C#C)c1ccccc1	196679266	344358408	/nfs/dbraw/zinc/35/84/08/344358408.db2.gz	HYVKPKFKOROWNW-UHFFFAOYSA-N	0	0	180.282	0.860	10	30		ACEERN
CNC(=O)Cc1cccc(C#N)c1	200048840	344362336	/nfs/dbraw/zinc/36/23/36/344362336.db2.gz	UUUFZUGVCSCIHH-UHFFFAOYSA-N	0	0	174.203	0.847	10	30		ACEERN
COC(=O)[C@H]1CC(=O)C[C@H]1C#N	199947205	344362340	/nfs/dbraw/zinc/36/23/40/344362340.db2.gz	WABYAOXAHWGEGQ-FSPLSTOPSA-N	0	0	167.164	0.278	10	30		ACEERN
COc1nc(N)cc(C)c1C#N	201874747	344366200	/nfs/dbraw/zinc/36/62/00/344366200.db2.gz	NJALUFKTUJBIKP-UHFFFAOYSA-N	0	0	163.180	0.853	10	30		ACEERN
C=C[C@@H](OCOCCOC)[C@H](C)O	207471399	344376164	/nfs/dbraw/zinc/37/61/64/344376164.db2.gz	ZUDYAQBKNXXWSP-DTWKUNHWSA-N	0	0	190.239	0.559	10	30		ACEERN
OC[C@@H](O)CCCC[C@@H]1CO1	207472616	344376171	/nfs/dbraw/zinc/37/61/71/344376171.db2.gz	BKXOXDWWVVDJDN-JGVFFNPUSA-N	0	0	160.213	0.299	10	30		ACEERN
C[C@H](O)CNc1nccc(C#N)c1N	214937561	344384473	/nfs/dbraw/zinc/38/44/73/344384473.db2.gz	ZUMSXBKTEBTHPD-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
CON(C)c1nccc(C#N)c1N	214952705	344384475	/nfs/dbraw/zinc/38/44/75/344384475.db2.gz	ZDGLXPVVKZAYQG-UHFFFAOYSA-N	0	0	178.195	0.533	10	30		ACEERN
C#C/C=C(\C)CO	214944719	344384486	/nfs/dbraw/zinc/38/44/86/344384486.db2.gz	CXJQXXUKVILMQO-GQCTYLIASA-N	0	0	96.129	0.558	10	30		ACEERN
CN(C)NCc1cccnc1C#N	214951798	344384493	/nfs/dbraw/zinc/38/44/93/344384493.db2.gz	PEFOPHDKJWSUJG-UHFFFAOYSA-N	0	0	176.223	0.519	10	30		ACEERN
CN(C)N[C@H]1CCC[C@@H]1C#N	214975629	344384982	/nfs/dbraw/zinc/38/49/82/344384982.db2.gz	URLFQBANPMRLBE-SFYZADRCSA-N	0	0	153.229	0.745	10	30		ACEERN
C#CC[N@H+]1CCC[C@@]1(CC)C(=O)[O-]	215643782	344390795	/nfs/dbraw/zinc/39/07/95/344390795.db2.gz	HXBFZHQXMBFAQZ-JTQLQIEISA-N	0	0	181.235	0.949	10	30		ACEERN
C[C@@](C#N)(C1CC1)S(C)(=O)=O	218154571	344410128	/nfs/dbraw/zinc/41/01/28/344410128.db2.gz	SKLWKBCPADIKHN-SSDOTTSWSA-N	0	0	173.237	0.723	10	30		ACEERN
CC#C[C@H](CC)OS(C)(=O)=O	218187091	344410705	/nfs/dbraw/zinc/41/07/05/344410705.db2.gz	UIBLHQILGHCECK-ZETCQYMHSA-N	0	0	176.237	0.765	10	30		ACEERN
CCOC(=O)c1ccc(C#N)c(N)n1	218451900	344412934	/nfs/dbraw/zinc/41/29/34/344412934.db2.gz	NQYKBYMYOZROFG-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C[C@H]1CCCN(C[C@@](C)(N)C#N)C1	218827934	344416800	/nfs/dbraw/zinc/41/68/00/344416800.db2.gz	SYNTYLODHLHKFU-UWVGGRQHSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](C(N)=O)C1	218805601	344416818	/nfs/dbraw/zinc/41/68/18/344416818.db2.gz	QHHRJKIHKGEUSY-JGVFFNPUSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H]1CCCN(C[C@@](C)(N)C#N)C1	218827874	344416838	/nfs/dbraw/zinc/41/68/38/344416838.db2.gz	SYNTYLODHLHKFU-ZJUUUORDSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@@H]1CCCN1C[C@@](C)(N)C#N	218822738	344416841	/nfs/dbraw/zinc/41/68/41/344416841.db2.gz	VOQVFLHPBAZUNB-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCC[C@@H]1C	218822917	344416884	/nfs/dbraw/zinc/41/68/84/344416884.db2.gz	DDNAHPHFEUIHFH-UWVGGRQHSA-N	0	0	181.283	0.972	10	30		ACEERN
CN[C@@](C)(C#N)CN1CC[C@@H](C)C1	218842434	344416926	/nfs/dbraw/zinc/41/69/26/344416926.db2.gz	QNNFCLTUSAJWTH-ZJUUUORDSA-N	0	0	181.283	0.830	10	30		ACEERN
C#C[C@@H]1CN(C)C(=O)O1	219132271	344420179	/nfs/dbraw/zinc/42/01/79/344420179.db2.gz	CTXDXIPPQLEBOR-RXMQYKEDSA-N	0	0	125.127	0.070	10	30		ACEERN
CC[C@@H]1CCCN(C[C@@H](N)C#N)C1	219216457	344421537	/nfs/dbraw/zinc/42/15/37/344421537.db2.gz	KTWRQYQKKASTKQ-ZJUUUORDSA-N	0	0	181.283	0.959	10	30		ACEERN
C#CCn1cc(C=O)cn1	219163845	344420676	/nfs/dbraw/zinc/42/06/76/344420676.db2.gz	RBXWPGLUEZWOMA-UHFFFAOYSA-N	0	0	134.138	0.329	10	30		ACEERN
C[C@@H]1CCCN1C[C@@H](N)C#N	219171218	344420679	/nfs/dbraw/zinc/42/06/79/344420679.db2.gz	VNDWHMDQOCXLJA-SFYZADRCSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@H]1CCCN1C[C@@H](N)C#N	219171285	344420706	/nfs/dbraw/zinc/42/07/06/344420706.db2.gz	VNDWHMDQOCXLJA-YUMQZZPRSA-N	0	0	153.229	0.322	10	30		ACEERN
COC[C@H](O)CN(C)C[C@@H](C)C#N	220238025	344431639	/nfs/dbraw/zinc/43/16/39/344431639.db2.gz	BCSRGBSCCFISPU-DTWKUNHWSA-N	0	0	186.255	0.085	10	30		ACEERN
C#Cc1ccc(C#C)c(N)c1N	222862229	344454851	/nfs/dbraw/zinc/45/48/51/344454851.db2.gz	WWPJCZYXEZMIBX-UHFFFAOYSA-N	0	0	156.188	0.814	10	30		ACEERN
Cc1nccnc1[C@H]1CO1	223080141	344456463	/nfs/dbraw/zinc/45/64/63/344456463.db2.gz	ZIXAINRVELTEOJ-ZCFIWIBFSA-N	0	0	136.154	0.856	10	30		ACEERN
Cc1nn([C@@H](C)C#N)cc1N	224477140	344469651	/nfs/dbraw/zinc/46/96/51/344469651.db2.gz	KAIRIESOZQAFLY-YFKPBYRVSA-N	0	0	150.185	0.858	10	30		ACEERN
C#CC[C@@H](O)[C@H](O)C(C)C	226064063	344492156	/nfs/dbraw/zinc/49/21/56/344492156.db2.gz	CXSHZLHDJWVQSG-HTQZYQBOSA-N	0	0	142.198	0.388	10	30		ACEERN
C/[N+]([O-])=C\C1C(=O)CCCC1=O	225441050	344481637	/nfs/dbraw/zinc/48/16/37/344481637.db2.gz	DLOWOOLRCSEWKG-WEVVVXLNSA-N	0	0	170.188	0.027	10	30		ACEERN
C[C@@H](C#N)CN1CCO[C@@H](C#N)C1	226157415	344493174	/nfs/dbraw/zinc/49/31/74/344493174.db2.gz	WKUPHDMPXFBBKL-IUCAKERBSA-N	0	0	179.223	0.370	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCO[C@@H]1C	226448441	344503443	/nfs/dbraw/zinc/50/34/43/344503443.db2.gz	YHHHFTGUZRTRLC-PRJMDXOYSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(C)C[C@@](C)(N)C#N	226579556	344506851	/nfs/dbraw/zinc/50/68/51/344506851.db2.gz	FXCBEPKPJWBKSK-AEJSXWLSSA-N	0	0	197.282	0.337	10	30		ACEERN
N#Cc1nccn1-c1ncc(N)s1	226754600	344512749	/nfs/dbraw/zinc/51/27/49/344512749.db2.gz	IUJZHNPNKYQEQX-UHFFFAOYSA-N	0	0	191.219	0.783	10	30		ACEERN
C#CCN1CCO[C@@H]2CCC[C@H]21	226925438	344517518	/nfs/dbraw/zinc/51/75/18/344517518.db2.gz	RHVOBUFIJJQLIT-NXEZZACHSA-N	0	0	165.236	0.873	10	30		ACEERN
N#Cc1c(NCC2CC2)noc1N	227320242	344528719	/nfs/dbraw/zinc/52/87/19/344528719.db2.gz	RIGRFEFRNHDHOW-UHFFFAOYSA-N	0	0	178.195	0.950	10	30		ACEERN
CNC(=O)CN1CCC(C)(C#N)CC1	227351244	344529338	/nfs/dbraw/zinc/52/93/38/344529338.db2.gz	HKTVVPPKTSSRPI-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
Cc1nn(C)cc1C(=O)C(C#N)C#N	227421645	344530478	/nfs/dbraw/zinc/53/04/78/344530478.db2.gz	LJUDEOUCBNJBGT-UHFFFAOYSA-N	0	0	188.190	0.575	10	30		ACEERN
Cc1nn(C)cc1C(=NN)NC(C)C	227433738	344530507	/nfs/dbraw/zinc/53/05/07/344530507.db2.gz	CBFKPKBTHTXYRY-UHFFFAOYSA-N	0	0	195.270	0.347	10	30		ACEERN
NN=C(N)c1ncc(Cl)s1	227561043	344534949	/nfs/dbraw/zinc/53/49/49/344534949.db2.gz	SCOASNVZFQYAMI-UHFFFAOYSA-N	0	0	176.632	0.376	10	30		ACEERN
Cc1cccc(/C(N)=N/O)c1O	227562091	344535002	/nfs/dbraw/zinc/53/50/02/344535002.db2.gz	QNBSNQYODGIOSI-UHFFFAOYSA-N	0	0	166.180	0.795	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](CO)C1	227878788	344549920	/nfs/dbraw/zinc/54/99/20/344549920.db2.gz	UWBCTHASCIJGJM-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCC(=O)Nc1cn[nH]c1	227878809	344549921	/nfs/dbraw/zinc/54/99/21/344549921.db2.gz	HLXIHWAHZIAPAH-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
CC#CC(=O)Nc1cc(C)[nH]n1	227879857	344549923	/nfs/dbraw/zinc/54/99/23/344549923.db2.gz	NWXOCRVQXHIIKV-UHFFFAOYSA-N	0	0	163.180	0.680	10	30		ACEERN
C#CCCC(=O)Nc1cc[nH]n1	227880431	344549942	/nfs/dbraw/zinc/54/99/42/344549942.db2.gz	WPBOZSCSIKYNFM-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C#CCN[C@@]1(C#N)CCN2CCC[C@H]21	228015421	344555351	/nfs/dbraw/zinc/55/53/51/344555351.db2.gz	LEVJMBXKCCOTBX-WDEREUQCSA-N	0	0	189.262	0.340	10	30		ACEERN
CN[C@]1(C#N)CCN2CCCC[C@H]21	228257989	344560665	/nfs/dbraw/zinc/56/06/65/344560665.db2.gz	DVOFYTNBWUDWHZ-UWVGGRQHSA-N	0	0	179.267	0.726	10	30		ACEERN
CC1(C)C[C@H]1C(=O)NCC#N	228662833	344565962	/nfs/dbraw/zinc/56/59/62/344565962.db2.gz	OMZIWZGRRBSPCM-LURJTMIESA-N	0	0	152.197	0.672	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](C)CO	228738081	344567145	/nfs/dbraw/zinc/56/71/45/344567145.db2.gz	JGLAFLRLGNLBDT-DJLDLDEBSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H]1CO[C@H](C#N)C[NH2+][C@@H]1C	228745421	344567149	/nfs/dbraw/zinc/56/71/49/344567149.db2.gz	WRJFKQAOHPWGMY-BWZBUEFSSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H](C#N)N1C[C@@H](CO)OC(C)(C)C1	228907758	344574597	/nfs/dbraw/zinc/57/45/97/344574597.db2.gz	JZDBYXZPGQNALV-IUCAKERBSA-N	0	0	198.266	0.370	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1nc(C)n[nH]1	229018405	344580062	/nfs/dbraw/zinc/58/00/62/344580062.db2.gz	PKTDXRXTKQSODT-LURJTMIESA-N	0	0	192.222	0.255	10	30		ACEERN
C=C(C)[C@H](NN)[C@@H]1CO[C@H](C)C1	229050785	344580315	/nfs/dbraw/zinc/58/03/15/344580315.db2.gz	VPRISNUPKXRFMK-VGMNWLOBSA-N	0	0	170.256	0.819	10	30		ACEERN
C#CC[C@H](C)N1C[C@@H](C)C(=O)NC1=O	229052438	344580909	/nfs/dbraw/zinc/58/09/09/344580909.db2.gz	WAFKPRFPPCDWDZ-SFYZADRCSA-N	0	0	194.234	0.586	10	30		ACEERN
C#CC[C@H](CC)N1CCC(=O)NC1=O	229052333	344580938	/nfs/dbraw/zinc/58/09/38/344580938.db2.gz	VZKALRCNVKTSKI-QMMMGPOBSA-N	0	0	194.234	0.730	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCOC1	229116627	344582615	/nfs/dbraw/zinc/58/26/15/344582615.db2.gz	ZZTDXNYITLKQGU-RQJHMYQMSA-N	0	0	142.202	0.041	10	30		ACEERN
N/C(NCC1CCSCC1)=[NH+]\O	229391275	344593809	/nfs/dbraw/zinc/59/38/09/344593809.db2.gz	BKJJDWBUSLIUER-UHFFFAOYSA-N	0	0	189.284	0.423	10	30		ACEERN
CC[C@@](C)(O)Cn1cnc(C#N)n1	229399230	344593814	/nfs/dbraw/zinc/59/38/14/344593814.db2.gz	VVJDKRDQAOEASP-MRVPVSSYSA-N	0	0	180.211	0.311	10	30		ACEERN
C=C(C)[C@@H](NN)[C@@H]1CCOC1	229125587	344582888	/nfs/dbraw/zinc/58/28/88/344582888.db2.gz	VTAPTFWPGQROJE-HTQZYQBOSA-N	0	0	156.229	0.431	10	30		ACEERN
CC[C@](C)(O)Cn1cnc(C#N)n1	229399243	344593836	/nfs/dbraw/zinc/59/38/36/344593836.db2.gz	VVJDKRDQAOEASP-QMMMGPOBSA-N	0	0	180.211	0.311	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cccc(F)n1	229394784	344593851	/nfs/dbraw/zinc/59/38/51/344593851.db2.gz	COCZKEPNLQABDE-ZCFIWIBFSA-N	0	0	193.181	0.863	10	30		ACEERN
CN[C@@](C)(C#N)[C@H](C)OC	229397655	344593761	/nfs/dbraw/zinc/59/37/61/344593761.db2.gz	JZDZMTBULKOGMK-BQBZGAKWSA-N	0	0	142.202	0.523	10	30		ACEERN
CN[C@@](C)(C#N)[C@@H](C)OC	229397633	344593765	/nfs/dbraw/zinc/59/37/65/344593765.db2.gz	JZDZMTBULKOGMK-RQJHMYQMSA-N	0	0	142.202	0.523	10	30		ACEERN
Cc1ncc([C@@H](C#N)CO)nc1C	229097546	344582087	/nfs/dbraw/zinc/58/20/87/344582087.db2.gz	OMVWXDRIKMOHMW-QMMMGPOBSA-N	0	0	177.207	0.693	10	30		ACEERN
CN[C@](C)(C#N)[C@@H](C)OC	229397644	344593785	/nfs/dbraw/zinc/59/37/85/344593785.db2.gz	JZDZMTBULKOGMK-RNFRBKRXSA-N	0	0	142.202	0.523	10	30		ACEERN
CO[C@H](C)[C@](C)(O)[C@]1(C#N)CCOC1	229436356	344595434	/nfs/dbraw/zinc/59/54/34/344595434.db2.gz	DKYORIFSFDIFSJ-UTLUCORTSA-N	0	0	199.250	0.703	10	30		ACEERN
C[C@]1(NC(=O)CS)CCOC1	229500130	344598185	/nfs/dbraw/zinc/59/81/85/344598185.db2.gz	VDWBDLVWXLBOIT-ZETCQYMHSA-N	0	0	175.253	0.211	10	30		ACEERN
C[C@H]1CN([C@H](C)C#N)CCC1=O	229504696	344598910	/nfs/dbraw/zinc/59/89/10/344598910.db2.gz	IMFAEFRELLEUSJ-JGVFFNPUSA-N	0	0	166.224	0.809	10	30		ACEERN
C=CC(=O)[C@H](O)C(C)C	229508238	344598953	/nfs/dbraw/zinc/59/89/53/344598953.db2.gz	NDFDFNHGYXOGKB-SSDOTTSWSA-N	0	0	128.171	0.758	10	30		ACEERN
C#CC[C@H](NN)c1ccc(F)cn1	229531533	344600678	/nfs/dbraw/zinc/60/06/78/344600678.db2.gz	CNJMQSSFGJTABL-VIFPVBQESA-N	0	0	179.198	0.748	10	30		ACEERN
C=C[C@H](NN)[C@H]1CSCCS1	229544185	344602066	/nfs/dbraw/zinc/60/20/66/344602066.db2.gz	HEZJMELIZPPZKO-NKWVEPMBSA-N	0	0	190.337	0.853	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CSCCS1	229544194	344602070	/nfs/dbraw/zinc/60/20/70/344602070.db2.gz	HEZJMELIZPPZKO-RNFRBKRXSA-N	0	0	190.337	0.853	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CSCCS1	229546830	344602082	/nfs/dbraw/zinc/60/20/82/344602082.db2.gz	GZYAXXQLSSGRRH-RNFRBKRXSA-N	0	0	188.321	0.300	10	30		ACEERN
C#C[C@H](CC)NN1CCOCC1	229550334	344602135	/nfs/dbraw/zinc/60/21/35/344602135.db2.gz	FYOQMCOFOHIPMI-SECBINFHSA-N	0	0	168.240	0.235	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CSCCS1	229546819	344602138	/nfs/dbraw/zinc/60/21/38/344602138.db2.gz	GZYAXXQLSSGRRH-RQJHMYQMSA-N	0	0	188.321	0.300	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CSCCS1	229544167	344602149	/nfs/dbraw/zinc/60/21/49/344602149.db2.gz	HEZJMELIZPPZKO-BQBZGAKWSA-N	0	0	190.337	0.853	10	30		ACEERN
C#C[C@@H](CC)N1CCNC[C@@H]1C#N	229562619	344604523	/nfs/dbraw/zinc/60/45/23/344604523.db2.gz	IRVAGYPSSXVJRT-UWVGGRQHSA-N	0	0	177.251	0.196	10	30		ACEERN
N#CCNC[C@H]1CSCCS1	229603138	344607078	/nfs/dbraw/zinc/60/70/78/344607078.db2.gz	ILRWLVKFAHVYON-ZETCQYMHSA-N	0	0	188.321	0.948	10	30		ACEERN
C#C[C@H](NN)c1c(F)cccc1OC	229611208	344607080	/nfs/dbraw/zinc/60/70/80/344607080.db2.gz	IUXMWDCVKBIZGQ-QMMMGPOBSA-N	0	0	194.209	0.972	10	30		ACEERN
C=C(C)[C@@H](NN)c1ncc[nH]1	229608814	344607135	/nfs/dbraw/zinc/60/71/35/344607135.db2.gz	RKHGKRPIAHJRRV-ZCFIWIBFSA-N	0	0	152.201	0.490	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CSCCS1	229546810	344602119	/nfs/dbraw/zinc/60/21/19/344602119.db2.gz	GZYAXXQLSSGRRH-BQBZGAKWSA-N	0	0	188.321	0.300	10	30		ACEERN
C=C[C@H](NN)c1ncc[nH]1	229602835	344607168	/nfs/dbraw/zinc/60/71/68/344607168.db2.gz	DYYGTDVVAMKYFG-YFKPBYRVSA-N	0	0	138.174	0.100	10	30		ACEERN
C#C[C@@H](NN)c1ccc(Cl)cn1	229592309	344607184	/nfs/dbraw/zinc/60/71/84/344607184.db2.gz	ONFDGLWGAAVBQO-SSDOTTSWSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@@H](NN)C1(C)CC1	229625783	344607621	/nfs/dbraw/zinc/60/76/21/344607621.db2.gz	MHKCSBAYIAFDOT-ZCFIWIBFSA-N	0	0	124.187	0.252	10	30		ACEERN
C#C[C@@H](NN)c1ccc(Cl)nc1	229619467	344607663	/nfs/dbraw/zinc/60/76/63/344607663.db2.gz	VXAYGDNWZDISAL-SSDOTTSWSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@H](NN)c1ccnc(Cl)c1	229614468	344607753	/nfs/dbraw/zinc/60/77/53/344607753.db2.gz	CKUSGENHTMVRTH-ZETCQYMHSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@@H](NN)c1ccnc(Cl)c1	229614474	344607768	/nfs/dbraw/zinc/60/77/68/344607768.db2.gz	CKUSGENHTMVRTH-SSDOTTSWSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@H](NN)C1(C)CC1	229625773	344607803	/nfs/dbraw/zinc/60/78/03/344607803.db2.gz	MHKCSBAYIAFDOT-LURJTMIESA-N	0	0	124.187	0.252	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCCS1	229668400	344610572	/nfs/dbraw/zinc/61/05/72/344610572.db2.gz	FPFMOITWGCUJPD-JGVFFNPUSA-N	0	0	170.281	0.737	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCCS1	229668385	344610585	/nfs/dbraw/zinc/61/05/85/344610585.db2.gz	FPFMOITWGCUJPD-YUMQZZPRSA-N	0	0	170.281	0.737	10	30		ACEERN
C#CC[C@H](NN)[C@]1(C)CCCCO1	229686991	344611807	/nfs/dbraw/zinc/61/18/07/344611807.db2.gz	AVYBJOKZYCGYFK-UWVGGRQHSA-N	0	0	182.267	0.801	10	30		ACEERN
C#CC[C@@H](NN)[C@]1(C)CCCCO1	229686977	344611816	/nfs/dbraw/zinc/61/18/16/344611816.db2.gz	AVYBJOKZYCGYFK-ZJUUUORDSA-N	0	0	182.267	0.801	10	30		ACEERN
C#C[C@@](C)(O)[C@@H]1CCOC1	229703264	344612265	/nfs/dbraw/zinc/61/22/65/344612265.db2.gz	AUXSWCGRPQWURF-HTQZYQBOSA-N	0	0	140.182	0.407	10	30		ACEERN
C#C[C@](C)(O)[C@@H]1CCOC1	229703271	344612267	/nfs/dbraw/zinc/61/22/67/344612267.db2.gz	AUXSWCGRPQWURF-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
C#C[C@@](C)(O)[C@H]1CCOC1	229703280	344612279	/nfs/dbraw/zinc/61/22/79/344612279.db2.gz	AUXSWCGRPQWURF-JGVFFNPUSA-N	0	0	140.182	0.407	10	30		ACEERN
C#C[C@H](NN)c1ncccc1F	229704974	344612354	/nfs/dbraw/zinc/61/23/54/344612354.db2.gz	IEYAMLXSOKOBPW-ZETCQYMHSA-N	0	0	165.171	0.358	10	30		ACEERN
CC#CC[C@@H](NN)c1ncc(C)cn1	229760430	344614911	/nfs/dbraw/zinc/61/49/11/344614911.db2.gz	XEOBFVOHUNWTMS-SECBINFHSA-N	0	0	190.250	0.703	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCCS1	229666817	344610144	/nfs/dbraw/zinc/61/01/44/344610144.db2.gz	FKIFKBNPNWHCJM-NKWVEPMBSA-N	0	0	156.254	0.347	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCCS1	229666805	344610153	/nfs/dbraw/zinc/61/01/53/344610153.db2.gz	FKIFKBNPNWHCJM-BQBZGAKWSA-N	0	0	156.254	0.347	10	30		ACEERN
C#CC[C@H](NN)c1ccncc1C	229766030	344615412	/nfs/dbraw/zinc/61/54/12/344615412.db2.gz	MKAPTKKKIBTJBD-JTQLQIEISA-N	0	0	175.235	0.918	10	30		ACEERN
CC(=O)N[C@@H]1CCN([C@@H](C)C#N)C1	229784940	344615901	/nfs/dbraw/zinc/61/59/01/344615901.db2.gz	UIHOHBLAKBSMPQ-IONNQARKSA-N	0	0	181.239	0.109	10	30		ACEERN
C=C(C)[C@H](NN)C(F)F	229804110	344616351	/nfs/dbraw/zinc/61/63/51/344616351.db2.gz	YWGAXENPWHIFCZ-BYPYZUCNSA-N	0	0	136.145	0.660	10	30		ACEERN
C#C[C@@H](NN)C(F)(F)Cl	229807056	344616409	/nfs/dbraw/zinc/61/64/09/344616409.db2.gz	IDEZCKWHEQMIKU-GSVOUGTGSA-N	0	0	154.547	0.283	10	30		ACEERN
C#CC[C@H](NN)C(F)(F)Cl	229808286	344616419	/nfs/dbraw/zinc/61/64/19/344616419.db2.gz	GTGACESSMYHEAN-BYPYZUCNSA-N	0	0	168.574	0.673	10	30		ACEERN
C=C(C)[C@@H](NN)C(F)F	229804105	344616422	/nfs/dbraw/zinc/61/64/22/344616422.db2.gz	YWGAXENPWHIFCZ-SCSAIBSYSA-N	0	0	136.145	0.660	10	30		ACEERN
C#CC[C@H](NN)C(F)F	229802602	344616512	/nfs/dbraw/zinc/61/65/12/344616512.db2.gz	TXIWBJSCHOJJMP-BYPYZUCNSA-N	0	0	134.129	0.107	10	30		ACEERN
CCCNC(=NN)c1cncnc1	229816703	344616924	/nfs/dbraw/zinc/61/69/24/344616924.db2.gz	PJWTVETWVJIKSD-UHFFFAOYSA-N	0	0	179.227	0.097	10	30		ACEERN
C#CCCCN1CCC(=O)C1=O	229815078	344616953	/nfs/dbraw/zinc/61/69/53/344616953.db2.gz	CXDFYKMVCXHYIZ-UHFFFAOYSA-N	0	0	165.192	0.201	10	30		ACEERN
C#C[C@H](CCC)N1CCC(=O)NC1=O	229891848	344618601	/nfs/dbraw/zinc/61/86/01/344618601.db2.gz	HMMYXKGMNZBIFG-MRVPVSSYSA-N	0	0	194.234	0.730	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)C=CC1=O	229863334	344618603	/nfs/dbraw/zinc/61/86/03/344618603.db2.gz	NBOOWJQAKNFCGO-ZETCQYMHSA-N	0	0	163.176	0.323	10	30		ACEERN
CC[C@](C)(O)CN1CCO[C@@H](C#N)C1	229866136	344618605	/nfs/dbraw/zinc/61/86/05/344618605.db2.gz	DBKRJAUCMYEYOM-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
CC[C@@](C)(O)CN1CCO[C@@H](C#N)C1	229866130	344618612	/nfs/dbraw/zinc/61/86/12/344618612.db2.gz	DBKRJAUCMYEYOM-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
C#C[C@H](CCC)N1CCNC1=O	229892323	344619145	/nfs/dbraw/zinc/61/91/45/344619145.db2.gz	OGSUSLOWTKEZMS-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
CC1(NCC#N)CCOCC1	229896078	344619152	/nfs/dbraw/zinc/61/91/52/344619152.db2.gz	LCFTVXJBXXNIHZ-UHFFFAOYSA-N	0	0	154.213	0.669	10	30		ACEERN
C#C[C@@H](CC)NC(=O)NC	229897159	344619156	/nfs/dbraw/zinc/61/91/56/344619156.db2.gz	HPWKURZMCNEYRO-LURJTMIESA-N	0	0	140.186	0.327	10	30		ACEERN
C#C[C@H](CCC)N1C(=O)CNC1=O	229892284	344619190	/nfs/dbraw/zinc/61/91/90/344619190.db2.gz	FSAZHYNTGYYHNQ-SSDOTTSWSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@@H](CC)N1CCCNC1=O	229892186	344619196	/nfs/dbraw/zinc/61/91/96/344619196.db2.gz	VZJMIEKBKMBBSM-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C#C[C@H](CC)n1cc[nH]c1=O	229892149	344619206	/nfs/dbraw/zinc/61/92/06/344619206.db2.gz	GWQRPYAZBGZHHF-SSDOTTSWSA-N	0	0	150.181	0.761	10	30		ACEERN
C#C[C@H](CC)NC(=O)NC	229897164	344619225	/nfs/dbraw/zinc/61/92/25/344619225.db2.gz	HPWKURZMCNEYRO-ZCFIWIBFSA-N	0	0	140.186	0.327	10	30		ACEERN
C#C[C@@H](CCC)N1CCNC1=O	229892318	344619229	/nfs/dbraw/zinc/61/92/29/344619229.db2.gz	OGSUSLOWTKEZMS-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C#C[C@H](CC)N1CCCNC1=O	229892191	344619240	/nfs/dbraw/zinc/61/92/40/344619240.db2.gz	VZJMIEKBKMBBSM-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
C#C[C@@H](CCC)N1C(=O)CNC1=O	229892279	344619270	/nfs/dbraw/zinc/61/92/70/344619270.db2.gz	FSAZHYNTGYYHNQ-ZETCQYMHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@@H](CC)N1CCNC1=O	229892215	344619276	/nfs/dbraw/zinc/61/92/76/344619276.db2.gz	LUEQKRXIIBQLPE-ZETCQYMHSA-N	0	0	152.197	0.423	10	30		ACEERN
C#C[C@H](CC)NC(N)=O	229897188	344619298	/nfs/dbraw/zinc/61/92/98/344619298.db2.gz	QFBXBKWLVLXXLM-RXMQYKEDSA-N	0	0	126.159	0.067	10	30		ACEERN
C#C[C@@H](CC)NC(N)=O	229897185	344619300	/nfs/dbraw/zinc/61/93/00/344619300.db2.gz	QFBXBKWLVLXXLM-YFKPBYRVSA-N	0	0	126.159	0.067	10	30		ACEERN
C#C[C@H](CC)N1CCNC1=O	229892219	344619313	/nfs/dbraw/zinc/61/93/13/344619313.db2.gz	LUEQKRXIIBQLPE-SSDOTTSWSA-N	0	0	152.197	0.423	10	30		ACEERN
C#C[C@@H](CC)n1cc[nH]c1=O	229892143	344619323	/nfs/dbraw/zinc/61/93/23/344619323.db2.gz	GWQRPYAZBGZHHF-ZETCQYMHSA-N	0	0	150.181	0.761	10	30		ACEERN
CN[C@@]1(C#N)C[C@@H](C)N(C2CC2)C1	229940796	344620542	/nfs/dbraw/zinc/62/05/42/344620542.db2.gz	PHLOYOOPSGNJNM-PSASIEDQSA-N	0	0	179.267	0.725	10	30		ACEERN
C#CCC(=O)N[C@@H](C#C)CC	229942790	344620549	/nfs/dbraw/zinc/62/05/49/344620549.db2.gz	UBMIQODAKWIBAJ-QMMMGPOBSA-N	0	0	149.193	0.538	10	30		ACEERN
C#C[C@H](CC)N1C(=O)C=C(C)C1=O	229863314	344618575	/nfs/dbraw/zinc/61/85/75/344618575.db2.gz	OTUOPQZJJFWTLT-MRVPVSSYSA-N	0	0	177.203	0.713	10	30		ACEERN
C#C[C@@H](CC)N1CC(=O)CC1=O	229861438	344618585	/nfs/dbraw/zinc/61/85/85/344618585.db2.gz	UDHWEIQPRYXWEB-ZETCQYMHSA-N	0	0	165.192	0.200	10	30		ACEERN
CC(C)[C@@H]1CNC[C@H](C#N)O1	230014668	344623486	/nfs/dbraw/zinc/62/34/86/344623486.db2.gz	MMYUHEPPXVTCNZ-YUMQZZPRSA-N	0	0	154.213	0.523	10	30		ACEERN
CC[C@H]1CNC[C@@H](C#N)O1	230013477	344623573	/nfs/dbraw/zinc/62/35/73/344623573.db2.gz	RSQJPFOYJOPKBT-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
CC(C)[C@@H]1CNC[C@@H](C#N)O1	230014678	344623594	/nfs/dbraw/zinc/62/35/94/344623594.db2.gz	MMYUHEPPXVTCNZ-SFYZADRCSA-N	0	0	154.213	0.523	10	30		ACEERN
C#C[C@@H](CCC)NC=O	229953283	344621552	/nfs/dbraw/zinc/62/15/52/344621552.db2.gz	XLYWFQNKWQWEQQ-ZETCQYMHSA-N	0	0	125.171	0.534	10	30		ACEERN
CC[C@H](O)CNc1cnc(C#N)cn1	229994627	344622323	/nfs/dbraw/zinc/62/23/23/344622323.db2.gz	JCRITYIRQMIYGP-QMMMGPOBSA-N	0	0	192.222	0.531	10	30		ACEERN
CC[C@@H](O)CNc1nnccc1C#N	229993938	344622329	/nfs/dbraw/zinc/62/23/29/344622329.db2.gz	HRGJODDMLZDWGV-MRVPVSSYSA-N	0	0	192.222	0.531	10	30		ACEERN
C#C[C@H](CC)Nc1cc(=O)[nH]cn1	229999169	344622795	/nfs/dbraw/zinc/62/27/95/344622795.db2.gz	DZLUOBVLLWIXQH-SSDOTTSWSA-N	0	0	177.207	0.594	10	30		ACEERN
C#C[C@H](CC)Nc1nnnn1C	230000343	344622817	/nfs/dbraw/zinc/62/28/17/344622817.db2.gz	XMPVDCVIYGTIGI-ZCFIWIBFSA-N	0	0	165.200	0.034	10	30		ACEERN
C#C[C@@H](CC)Nc1nc(N)ns1	230024331	344624280	/nfs/dbraw/zinc/62/42/80/344624280.db2.gz	GONSUVCRJFCJNY-YFKPBYRVSA-N	0	0	182.252	0.944	10	30		ACEERN
C#C[C@@H](CC)Nc1n[nH]c(N)n1	230024315	344624293	/nfs/dbraw/zinc/62/42/93/344624293.db2.gz	AQXISANVLWAPDB-YFKPBYRVSA-N	0	0	165.200	0.211	10	30		ACEERN
C#C[C@H](CC)Nc1nc(N)ns1	230024333	344624311	/nfs/dbraw/zinc/62/43/11/344624311.db2.gz	GONSUVCRJFCJNY-RXMQYKEDSA-N	0	0	182.252	0.944	10	30		ACEERN
C#C[C@@H](CC)Nc1nccnc1N	230024368	344624332	/nfs/dbraw/zinc/62/43/32/344624332.db2.gz	HDBFRSMKFDNYTA-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@@](C)(O)COCC	230073214	344625238	/nfs/dbraw/zinc/62/52/38/344625238.db2.gz	OWOMLNUGEKJGGF-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
COC(C)(C)C(=O)NCCCC#N	230074909	344625774	/nfs/dbraw/zinc/62/57/74/344625774.db2.gz	LXPZHEBTBNTBNV-UHFFFAOYSA-N	0	0	184.239	0.831	10	30		ACEERN
N#Cc1c[n-]c2nc(F)ccc2c1=O	230094442	344626232	/nfs/dbraw/zinc/62/62/32/344626232.db2.gz	LPRUAWHOEXGAHC-UHFFFAOYSA-N	0	0	189.149	0.934	10	30		ACEERN
N#CCn1ccc2cc[nH]c(=O)c21	230099432	344626282	/nfs/dbraw/zinc/62/62/82/344626282.db2.gz	MEICQLDNLGVASB-UHFFFAOYSA-N	0	0	173.175	0.853	10	30		ACEERN
C#C[C@@H](CC)Nc1ccc(N)nn1	230024402	344624265	/nfs/dbraw/zinc/62/42/65/344624265.db2.gz	IOEHGGNCPFTBHT-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@H]1CO	230182979	344628032	/nfs/dbraw/zinc/62/80/32/344628032.db2.gz	VPYYKKZLFHERIP-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC[C@@H]1CCOC1	230182106	344628088	/nfs/dbraw/zinc/62/80/88/344628088.db2.gz	BHKBRPSGLBHXNA-DTWKUNHWSA-N	0	0	196.250	0.689	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@@H]1CO	230182974	344628102	/nfs/dbraw/zinc/62/81/02/344628102.db2.gz	VPYYKKZLFHERIP-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@H](C#N)C(=O)NCC[C@H]1CCOC1	230182121	344628121	/nfs/dbraw/zinc/62/81/21/344628121.db2.gz	BHKBRPSGLBHXNA-BDAKNGLRSA-N	0	0	196.250	0.689	10	30		ACEERN
CO[C@@H]1CCCN(CC=O)C1	230279057	344630409	/nfs/dbraw/zinc/63/04/09/344630409.db2.gz	UTFCRFKCHIAYLB-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
Cc1cc(O)ccc1C(=O)NCC#N	230304739	344630948	/nfs/dbraw/zinc/63/09/48/344630948.db2.gz	XOOZMZMFDJQKJO-UHFFFAOYSA-N	0	0	190.202	0.954	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC[C@H]1CCOC1	230182115	344628144	/nfs/dbraw/zinc/62/81/44/344628144.db2.gz	BHKBRPSGLBHXNA-IUCAKERBSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H](C#N)C(=O)NCC[C@@H]1CCOC1	230182111	344628162	/nfs/dbraw/zinc/62/81/62/344628162.db2.gz	BHKBRPSGLBHXNA-RKDXNWHRSA-N	0	0	196.250	0.689	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@@H]1CO	230182969	344628166	/nfs/dbraw/zinc/62/81/66/344628166.db2.gz	VPYYKKZLFHERIP-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC[C@@H](C#N)n1cn[nH]c1=O	230392596	344634343	/nfs/dbraw/zinc/63/43/43/344634343.db2.gz	RGLFOKHIVWXDKE-YFKPBYRVSA-N	0	0	152.157	0.046	10	30		ACEERN
C#CCN[C@@H](C)c1nc[nH]n1	230425709	344635940	/nfs/dbraw/zinc/63/59/40/344635940.db2.gz	KAJUMRWZBZDEHL-LURJTMIESA-N	0	0	150.185	0.089	10	30		ACEERN
C#C[C@H](C)Nc1nccnc1N	230668214	344638766	/nfs/dbraw/zinc/63/87/66/344638766.db2.gz	JCEKAJBPBCBMDP-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C#CC(C)(C)Oc1nccnc1N	230676400	344639198	/nfs/dbraw/zinc/63/91/98/344639198.db2.gz	GUQGNNSMJIRGOF-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
C#C[C@H](O)CC(C)(C)OC	230984247	344647175	/nfs/dbraw/zinc/64/71/75/344647175.db2.gz	PHNTXHCUIBVNHV-ZETCQYMHSA-N	0	0	142.198	0.796	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCSC1	231350533	344651242	/nfs/dbraw/zinc/65/12/42/344651242.db2.gz	GKHNPPIYZFDTHG-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@H]1CO	231359643	344651794	/nfs/dbraw/zinc/65/17/94/344651794.db2.gz	VDBLNSDNUWIAJU-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@H]1CO	231359646	344651895	/nfs/dbraw/zinc/65/18/95/344651895.db2.gz	VDBLNSDNUWIAJU-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@H]2CCSC2)C1	231417951	344653010	/nfs/dbraw/zinc/65/30/10/344653010.db2.gz	BKLCOLUNQOOSQW-SFYZADRCSA-N	0	0	196.275	0.864	10	30		ACEERN
C=C(CS)Cn1cncn1	231634785	344655443	/nfs/dbraw/zinc/65/54/43/344655443.db2.gz	DLZKSCLKUMHRHS-UHFFFAOYSA-N	0	0	155.226	0.764	10	30		ACEERN
C[C@@H](C#N)C(=O)NCc1cc[nH]c1	231724413	344658173	/nfs/dbraw/zinc/65/81/73/344658173.db2.gz	WEUGHJURCYJLHN-ZETCQYMHSA-N	0	0	177.207	0.791	10	30		ACEERN
Cc1nc(CN[C@H](C)C#N)no1	231806313	344661616	/nfs/dbraw/zinc/66/16/16/344661616.db2.gz	ZYTZISYUVHIZGT-RXMQYKEDSA-N	0	0	166.184	0.380	10	30		ACEERN
Cc1cc(C#N)nc(N(C)CCO)n1	231897548	344664108	/nfs/dbraw/zinc/66/41/08/344664108.db2.gz	QMABDOLVDUZLOS-UHFFFAOYSA-N	0	0	192.222	0.085	10	30		ACEERN
C[C@@H](C#N)C(=O)c1ccn(C)n1	231902724	344664109	/nfs/dbraw/zinc/66/41/09/344664109.db2.gz	KRIXVBASUFIWCP-LURJTMIESA-N	0	0	163.180	0.762	10	30		ACEERN
Cc1cc(C#N)nc(N[C@H](C)CO)n1	231901371	344664116	/nfs/dbraw/zinc/66/41/16/344664116.db2.gz	UADPOHSCMNIDON-SSDOTTSWSA-N	0	0	192.222	0.449	10	30		ACEERN
Cn1ccc(C(=O)C(C#N)C#N)n1	231903060	344664117	/nfs/dbraw/zinc/66/41/17/344664117.db2.gz	XFWUJRLJHIUYPH-UHFFFAOYSA-N	0	0	174.163	0.266	10	30		ACEERN
C#CCCNc1nccc(C#N)n1	231902079	344664119	/nfs/dbraw/zinc/66/41/19/344664119.db2.gz	PUHHUJVGFBEDFB-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C[C@@H](CO)Nc1nccc(C#N)n1	231901376	344664123	/nfs/dbraw/zinc/66/41/23/344664123.db2.gz	UGYGVRNUTYIMMW-LURJTMIESA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@@H](CCO)Nc1nccc(C#N)n1	231904849	344664600	/nfs/dbraw/zinc/66/46/00/344664600.db2.gz	NVKJUINXBQNBSG-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
N#Cc1ccnc(NC2CC(O)C2)n1	231903177	344664602	/nfs/dbraw/zinc/66/46/02/344664602.db2.gz	OQDLXWOPIREIER-UHFFFAOYSA-N	0	0	190.206	0.283	10	30		ACEERN
CCSc1nccc(/C(N)=N/O)n1	231937859	344666099	/nfs/dbraw/zinc/66/60/99/344666099.db2.gz	JQEVRXOHVZTLEA-UHFFFAOYSA-N	0	0	198.251	0.683	10	30		ACEERN
Cn1ccc(C[C@H]2CO2)n1	231989220	344668712	/nfs/dbraw/zinc/66/87/12/344668712.db2.gz	NSJYSYNBIUCTSC-ZETCQYMHSA-N	0	0	138.170	0.361	10	30		ACEERN
N#CC1(C(=O)Nc2cncnc2)CC1	232089552	344672092	/nfs/dbraw/zinc/67/20/92/344672092.db2.gz	SCFWJFSIHFGCHD-UHFFFAOYSA-N	0	0	188.190	0.719	10	30		ACEERN
C#C[C@@H](CC1CCC1)NN	232188529	344673333	/nfs/dbraw/zinc/67/33/33/344673333.db2.gz	CQCJZGABZOLJBF-QMMMGPOBSA-N	0	0	138.214	0.642	10	30		ACEERN
N#CCCN1CCC[C@H]2C(=O)NC[C@@H]21	232285579	344673741	/nfs/dbraw/zinc/67/37/41/344673741.db2.gz	ANLQYUBTCUTURF-BDAKNGLRSA-N	0	0	193.250	0.110	10	30		ACEERN
N#CCCN1CCC[C@@H]2C(=O)NC[C@@H]21	232285577	344673761	/nfs/dbraw/zinc/67/37/61/344673761.db2.gz	ANLQYUBTCUTURF-IUCAKERBSA-N	0	0	193.250	0.110	10	30		ACEERN
C#CCNC1(C#N)CC1	232475801	344680064	/nfs/dbraw/zinc/68/00/64/344680064.db2.gz	HKPRQUGKEHLXLF-UHFFFAOYSA-N	0	0	120.155	0.265	10	30		ACEERN
C#CC(C)(C)Nc1cc(N)nc(N)n1	232534423	344681415	/nfs/dbraw/zinc/68/14/15/344681415.db2.gz	MWDYSCOOLGFIFE-UHFFFAOYSA-N	0	0	191.238	0.465	10	30		ACEERN
CC(C)(O)C(=O)C1=CCCO1	232553960	344681920	/nfs/dbraw/zinc/68/19/20/344681920.db2.gz	KWFKMJSSBWLXHF-UHFFFAOYSA-N	0	0	156.181	0.631	10	30		ACEERN
C#CCCC(=O)C(C)(C)O	232554131	344681965	/nfs/dbraw/zinc/68/19/65/344681965.db2.gz	UZZINSXZVKFYCT-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
C#CCC(=O)C(C)(C)O	232554053	344681997	/nfs/dbraw/zinc/68/19/97/344681997.db2.gz	PROZDWYHDBEVCJ-UHFFFAOYSA-N	0	0	126.155	0.350	10	30		ACEERN
C=CCC(=O)C(C)(C)O	232554119	344682021	/nfs/dbraw/zinc/68/20/21/344682021.db2.gz	NJMIAKYWQLACEE-UHFFFAOYSA-N	0	0	128.171	0.903	10	30		ACEERN
C#CC(C)(C)NC(=O)C(C)(C)O	232561078	344683060	/nfs/dbraw/zinc/68/30/60/344683060.db2.gz	CNAPOLKNPYBELD-UHFFFAOYSA-N	0	0	169.224	0.285	10	30		ACEERN
CC[C@@H](C#N)n1ncc(N)cc1=O	232373715	344676009	/nfs/dbraw/zinc/67/60/09/344676009.db2.gz	GSHWFEZKIISXQK-ZETCQYMHSA-N	0	0	178.195	0.300	10	30		ACEERN
CCNc1cnn([C@@H](C)C#N)c(=O)c1	232376009	344676011	/nfs/dbraw/zinc/67/60/11/344676011.db2.gz	ZTXRVSBOLPWKTH-ZETCQYMHSA-N	0	0	192.222	0.760	10	30		ACEERN
C=C(C)[C@H](O)CC1OCCO1	232567257	344683340	/nfs/dbraw/zinc/68/33/40/344683340.db2.gz	SLFDRTUJFQULSM-SSDOTTSWSA-N	0	0	158.197	0.686	10	30		ACEERN
CC#CC[C@H](O)[C@@H](C)O	232567224	344683351	/nfs/dbraw/zinc/68/33/51/344683351.db2.gz	TXHTUNLCTUSVOG-RQJHMYQMSA-N	0	0	128.171	0.142	10	30		ACEERN
CC(C)=CC(=O)c1cnnn1C	232563645	344683382	/nfs/dbraw/zinc/68/33/82/344683382.db2.gz	AFDSLIYLTSOYBV-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C)[C@@H](O)C1	232595724	344685224	/nfs/dbraw/zinc/68/52/24/344685224.db2.gz	IRKJGEVHEOOFNN-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](C)[C@H](O)C1	232595949	344685228	/nfs/dbraw/zinc/68/52/28/344685228.db2.gz	IRKJGEVHEOOFNN-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C)[C@H](O)C1	232598007	344685261	/nfs/dbraw/zinc/68/52/61/344685261.db2.gz	IRKJGEVHEOOFNN-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)N1CC[C@H](C)[C@@H](O)C1	232597835	344685272	/nfs/dbraw/zinc/68/52/72/344685272.db2.gz	IRKJGEVHEOOFNN-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
CC#CC(=O)NC1CCC(O)CC1	232609396	344685613	/nfs/dbraw/zinc/68/56/13/344685613.db2.gz	DVLNZDVGRPFKCW-UHFFFAOYSA-N	0	0	181.235	0.429	10	30		ACEERN
CC#CC(=O)NCC1(C)COC1	232611096	344685640	/nfs/dbraw/zinc/68/56/40/344685640.db2.gz	TZDFPPVBLKCEMX-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
CC#CC(=O)NC(C)(C)C	232607712	344685641	/nfs/dbraw/zinc/68/56/41/344685641.db2.gz	XNWGQJZIJZAVHL-UHFFFAOYSA-N	0	0	139.198	0.924	10	30		ACEERN
CC#CC(=O)NCC(C)C	232610438	344685701	/nfs/dbraw/zinc/68/57/01/344685701.db2.gz	VJLWDPGCRSECLZ-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCC[C@H]1O	232620101	344685825	/nfs/dbraw/zinc/68/58/25/344685825.db2.gz	KHDKXDOMZNVSOQ-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCC[C@H]1O	232618108	344685840	/nfs/dbraw/zinc/68/58/40/344685840.db2.gz	KHDKXDOMZNVSOQ-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@@H](C)CO	232624340	344686248	/nfs/dbraw/zinc/68/62/48/344686248.db2.gz	CBNFXIPJVWTJBZ-YUMQZZPRSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCCC[C@@H]1O	232627765	344686281	/nfs/dbraw/zinc/68/62/81/344686281.db2.gz	IESYZFSWJMTYOV-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
C#C[C@@H](C)NC(=O)C#CC	232631129	344686283	/nfs/dbraw/zinc/68/62/83/344686283.db2.gz	YBXQPAJYYGYUMI-SSDOTTSWSA-N	0	0	135.166	0.148	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CC1(C)C	232771892	344689680	/nfs/dbraw/zinc/68/96/80/344689680.db2.gz	IRZAPGONDNUKDE-YUMQZZPRSA-N	0	0	152.241	0.888	10	30		ACEERN
CC(C)[C@H](S)C(N)=O	232767137	344689692	/nfs/dbraw/zinc/68/96/92/344689692.db2.gz	BJHYEPCZATVESE-BYPYZUCNSA-N	0	0	133.216	0.426	10	30		ACEERN
C#CCNC(=O)[C@H]1CCO[C@H]1CC	233937811	344708102	/nfs/dbraw/zinc/70/81/02/344708102.db2.gz	YMMDKHUWKAXOAA-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CC[C@@](C)(OC)C(=O)N[C@H](C)C#N	233993431	344709522	/nfs/dbraw/zinc/70/95/22/344709522.db2.gz	CXOPMWGJSJVLLM-VXNVDRBHSA-N	0	0	184.239	0.830	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1ccnnc1	234037067	344710414	/nfs/dbraw/zinc/71/04/14/344710414.db2.gz	NCBBFBSIPNZEJR-SECBINFHSA-N	0	0	189.218	0.618	10	30		ACEERN
CC#CC(=O)Nc1n[nH]cc1CC	234124488	344712960	/nfs/dbraw/zinc/71/29/60/344712960.db2.gz	HWHVNXNRTKIBQC-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
C#CCC(=O)Nc1n[nH]cc1CC	234125001	344712963	/nfs/dbraw/zinc/71/29/63/344712963.db2.gz	CLGNGFQMWYOEBE-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
CCOC1CC2(CO2)C1	233776411	344704385	/nfs/dbraw/zinc/70/43/85/344704385.db2.gz	YRZNKCJFLXCLRK-UHFFFAOYSA-N	0	0	128.171	0.954	10	30		ACEERN
CCOC[C@@H](C)OCC#N	233761962	344704395	/nfs/dbraw/zinc/70/43/95/344704395.db2.gz	MURLURYROYYQQG-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C#CC(=O)N(C)c1cccc(O)c1	234220678	344715500	/nfs/dbraw/zinc/71/55/00/344715500.db2.gz	LHSMTLLOENITED-UHFFFAOYSA-N	0	0	175.187	0.988	10	30		ACEERN
C#CCN(C)c1ncnc(Cl)c1N	234255570	344715788	/nfs/dbraw/zinc/71/57/88/344715788.db2.gz	MPOCLEKIRKBEPZ-UHFFFAOYSA-N	0	0	196.641	0.782	10	30		ACEERN
C#CCN(C)c1ncnc(N)c1Cl	234255592	344715852	/nfs/dbraw/zinc/71/58/52/344715852.db2.gz	ZMYWSMFLBVAMGH-UHFFFAOYSA-N	0	0	196.641	0.782	10	30		ACEERN
C#CCN(C)c1ccnc(N)n1	234254480	344716096	/nfs/dbraw/zinc/71/60/96/344716096.db2.gz	WXBPXXQFPOPKHJ-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
C#C[C@@H](C)NC=CC(=O)OC	234589007	344723235	/nfs/dbraw/zinc/72/32/35/344723235.db2.gz	ZLCPUFFYWRMUGI-WEWAHIQMSA-N	0	0	153.181	0.284	10	30		ACEERN
C#C[C@H](C)Oc1ccnc(NC)n1	234616137	344724162	/nfs/dbraw/zinc/72/41/62/344724162.db2.gz	PPYWORDTPPREHU-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)Oc1ccnc(NC)n1	234616180	344724177	/nfs/dbraw/zinc/72/41/77/344724177.db2.gz	PPYWORDTPPREHU-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
CO[C@H]1CCC[C@](N)(C#N)C1	234769961	344726803	/nfs/dbraw/zinc/72/68/03/344726803.db2.gz	NRYZUJLJPPVJJE-JGVFFNPUSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@H]1CCC[C@@](O)(CC=O)C1	234790368	344727413	/nfs/dbraw/zinc/72/74/13/344727413.db2.gz	JOTYQLKMFYAEJX-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@H]1OC	234809631	344728418	/nfs/dbraw/zinc/72/84/18/344728418.db2.gz	FMKPVESOWKOQKV-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
COC1CC2(CO2)C1	234815685	344728898	/nfs/dbraw/zinc/72/88/98/344728898.db2.gz	KRERZLXSMLECEN-UHFFFAOYSA-N	0	0	114.144	0.564	10	30		ACEERN
C#C[C@@H](N)c1ccc(OC)nn1	234874533	344729951	/nfs/dbraw/zinc/72/99/51/344729951.db2.gz	VISSNESJQCXCAT-ZCFIWIBFSA-N	0	0	163.180	0.118	10	30		ACEERN
C[C@H](C#N)CNC[C@@H](O)C(F)(F)F	235153682	344734580	/nfs/dbraw/zinc/73/45/80/344734580.db2.gz	YYVINUFZWRNIFL-PHDIDXHHSA-N	0	0	196.172	0.659	10	30		ACEERN
C#CCC[C@@H](O)[C@@H](C)O	235236135	344737189	/nfs/dbraw/zinc/73/71/89/344737189.db2.gz	YMMATQSPICDJPE-RNFRBKRXSA-N	0	0	128.171	0.142	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)S	235249959	344737715	/nfs/dbraw/zinc/73/77/15/344737715.db2.gz	JURLDANBXKSCLP-ZCFIWIBFSA-N	0	0	157.238	0.396	10	30		ACEERN
C#C[C@H](C)Nc1cc(OC)nc(N)n1	234826189	344728820	/nfs/dbraw/zinc/72/88/20/344728820.db2.gz	YODWTRTZONNPIG-LURJTMIESA-N	0	0	192.222	0.501	10	30		ACEERN
C[C@@H](S)C(=O)NCC1CC1	235272426	344739388	/nfs/dbraw/zinc/73/93/88/344739388.db2.gz	RXKLMBHAKIESDI-RXMQYKEDSA-N	0	0	159.254	0.831	10	30		ACEERN
C#CCNC(=O)[C@@H](C)S	235270886	344739394	/nfs/dbraw/zinc/73/93/94/344739394.db2.gz	ZAIXJFUKBGAEAY-RXMQYKEDSA-N	0	0	143.211	0.054	10	30		ACEERN
C[C@@H](S)C(=O)NCC(F)F	235271756	344739401	/nfs/dbraw/zinc/73/94/01/344739401.db2.gz	GJRDKJLKTPEOGQ-GSVOUGTGSA-N	0	0	169.196	0.686	10	30		ACEERN
C[C@@H](S)C(=O)NC[C@@H]1CCOC1	235278781	344739990	/nfs/dbraw/zinc/73/99/90/344739990.db2.gz	FTKUOULBNZEVCT-RQJHMYQMSA-N	0	0	189.280	0.457	10	30		ACEERN
C[C@@H]1OCC[C@@H]1SC/C(N)=N/O	235298109	344741748	/nfs/dbraw/zinc/74/17/48/344741748.db2.gz	PAYRMXAQXUKRTO-WDSKDSINSA-N	0	0	190.268	0.643	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)CCS	235317366	344742642	/nfs/dbraw/zinc/74/26/42/344742642.db2.gz	CSLMFDXZQGYYAK-PHDIDXHHSA-N	0	0	159.254	0.831	10	30		ACEERN
C#C[C@@H](C)Oc1cc(N)nc(N)n1	235257238	344737918	/nfs/dbraw/zinc/73/79/18/344737918.db2.gz	PBIOZPBNDVRTAH-RXMQYKEDSA-N	0	0	178.195	0.042	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](C)[C@H](O)C1	235263878	344738954	/nfs/dbraw/zinc/73/89/54/344738954.db2.gz	DVDWZQYHRMHEHG-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C[C@@H](C#N)CNC[C@H](O)C(F)(F)F	235472161	344750964	/nfs/dbraw/zinc/75/09/64/344750964.db2.gz	YYVINUFZWRNIFL-WDSKDSINSA-N	0	0	196.172	0.659	10	30		ACEERN
C#C[C@H](C)Oc1cc(N)ncn1	235559221	344754804	/nfs/dbraw/zinc/75/48/04/344754804.db2.gz	PQGGUUPXLIYSFZ-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CCOC1	235562402	344755278	/nfs/dbraw/zinc/75/52/78/344755278.db2.gz	IFXANDIVNOFOET-WDSKDSINSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@H](S)C(=O)Nc1ccn(C)n1	235564890	344755433	/nfs/dbraw/zinc/75/54/33/344755433.db2.gz	ZGMFNWXUSLXVJC-YFKPBYRVSA-N	0	0	185.252	0.677	10	30		ACEERN
C[C@H]1CN(C)CCN1C(=O)CS	235718077	344764285	/nfs/dbraw/zinc/76/42/85/344764285.db2.gz	YBOKPWGEEVRDBY-ZETCQYMHSA-N	0	0	188.296	0.079	10	30		ACEERN
C[C@]1(O)CCN(C2=CC(=O)CC2)C1	235748422	344765288	/nfs/dbraw/zinc/76/52/88/344765288.db2.gz	OJJLKOCUMGIDKS-JTQLQIEISA-N	0	0	181.235	0.690	10	30		ACEERN
C#CCOc1ncc(C)cc1N	235784452	344766511	/nfs/dbraw/zinc/76/65/11/344766511.db2.gz	HTNQWPRURSXDDM-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
Cc1nn(C)cc1NC(=O)CCS	235794278	344766686	/nfs/dbraw/zinc/76/66/86/344766686.db2.gz	YTISPQWIAIFPRF-UHFFFAOYSA-N	0	0	199.279	0.987	10	30		ACEERN
C#CCOc1ccc(N)c(C)n1	235792347	344766849	/nfs/dbraw/zinc/76/68/49/344766849.db2.gz	AEWCMLXKAALKJN-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
Cc1cnnc([C@H](C#N)CO)c1	235809863	344767410	/nfs/dbraw/zinc/76/74/10/344767410.db2.gz	JRXIHOLAKYTNGB-SSDOTTSWSA-N	0	0	163.180	0.385	10	30		ACEERN
C#C[C@@H](NN)c1cnc(C)s1	235839445	344768892	/nfs/dbraw/zinc/76/88/92/344768892.db2.gz	NSFOMOUOFZAUEJ-ZCFIWIBFSA-N	0	0	167.237	0.589	10	30		ACEERN
C#CC(C)(C)NCc1noc(C)n1	235841578	344768936	/nfs/dbraw/zinc/76/89/36/344768936.db2.gz	UGDSHCHGRFCACQ-UHFFFAOYSA-N	0	0	179.223	0.879	10	30		ACEERN
Cc1ncc(C(=NN)NC2CC2)s1	235949408	344770507	/nfs/dbraw/zinc/77/05/07/344770507.db2.gz	QIRQDNHILIQZQR-UHFFFAOYSA-N	0	0	196.279	0.824	10	30		ACEERN
C=CC(=O)Cc1cn(C)nn1	236067372	344772175	/nfs/dbraw/zinc/77/21/75/344772175.db2.gz	ONUYSSPBXGYGRP-UHFFFAOYSA-N	0	0	151.169	0.113	10	30		ACEERN
C#C[C@H](NN)c1cnc(C)s1	235837908	344768541	/nfs/dbraw/zinc/76/85/41/344768541.db2.gz	NSFOMOUOFZAUEJ-LURJTMIESA-N	0	0	167.237	0.589	10	30		ACEERN
C#CC(=O)c1cn(C)cn1	236082862	344773031	/nfs/dbraw/zinc/77/30/31/344773031.db2.gz	QSVNYQZLWAFVOJ-UHFFFAOYSA-N	0	0	134.138	0.236	10	30		ACEERN
N#C[C@H](NC(=O)C(F)F)C1CC1	236137464	344775273	/nfs/dbraw/zinc/77/52/73/344775273.db2.gz	SAKIWIUKCXOKOC-YFKPBYRVSA-N	0	0	174.150	0.670	10	30		ACEERN
N#C[C@@H](NC(=O)C(F)F)C1CC1	236138655	344775303	/nfs/dbraw/zinc/77/53/03/344775303.db2.gz	SAKIWIUKCXOKOC-RXMQYKEDSA-N	0	0	174.150	0.670	10	30		ACEERN
N#CC1(NC[C@@H]2CCCO2)CC1	236157661	344775923	/nfs/dbraw/zinc/77/59/23/344775923.db2.gz	GQMSXFUDPUXFTL-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
N#Cc1n[nH]cc1-c1ncno1	236171483	344776273	/nfs/dbraw/zinc/77/62/73/344776273.db2.gz	WOIQAEMXGBPENL-UHFFFAOYSA-N	0	0	161.124	0.331	10	30		ACEERN
NN=C(N)c1ncccc1Cl	236199982	344777361	/nfs/dbraw/zinc/77/73/61/344777361.db2.gz	MEDWDZQRHHHVEN-UHFFFAOYSA-N	0	0	170.603	0.314	10	30		ACEERN
N#Cc1cc(CNN)ccc1F	236195512	344777375	/nfs/dbraw/zinc/77/73/75/344777375.db2.gz	SJXNSMCEHOLOJU-UHFFFAOYSA-N	0	0	165.171	0.661	10	30		ACEERN
N#CCCc1nc(-c2ncc[nH]2)no1	236200758	344777437	/nfs/dbraw/zinc/77/74/37/344777437.db2.gz	LBXMXRREBIQHFZ-UHFFFAOYSA-N	0	0	189.178	0.916	10	30		ACEERN
N#CCOc1c(N)cccc1C(N)=O	236217364	344777741	/nfs/dbraw/zinc/77/77/41/344777741.db2.gz	KBPUIZCQKDWZIY-UHFFFAOYSA-N	0	0	191.190	0.270	10	30		ACEERN
O=C1CC(c2cncc(F)c2)=NO1	236232893	344778231	/nfs/dbraw/zinc/77/82/31/344778231.db2.gz	CKXICSSAKNGCLQ-UHFFFAOYSA-N	0	0	180.138	0.872	10	30		ACEERN
C#CCOc1ncnc(Cl)c1N	236334033	344782002	/nfs/dbraw/zinc/78/20/02/344782002.db2.gz	GQJRYIAKKXOBGN-UHFFFAOYSA-N	0	0	183.598	0.724	10	30		ACEERN
C#CCCOc1ccnc(N)n1	236366355	344783190	/nfs/dbraw/zinc/78/31/90/344783190.db2.gz	AGOGJYTZEVWQJO-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
C#CC[C@@H]1COCC[C@H]1O	236532764	344788011	/nfs/dbraw/zinc/78/80/11/344788011.db2.gz	INGFPUZWVCCXKU-HTQZYQBOSA-N	0	0	140.182	0.407	10	30		ACEERN
O=C(CCS)N[C@H]1CCSC1	236570782	344789165	/nfs/dbraw/zinc/78/91/65/344789165.db2.gz	YSBRRDXIEDXMSD-LURJTMIESA-N	0	0	191.321	0.928	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCC[C@@H]1O	236558437	344789287	/nfs/dbraw/zinc/78/92/87/344789287.db2.gz	DHQYCFMCYRBBJN-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
CC(=O)C#CC#CCCCCO	238036810	344792214	/nfs/dbraw/zinc/79/22/14/344792214.db2.gz	GVKIRNRMDLGKJX-UHFFFAOYSA-N	0	0	164.204	0.745	10	30		ACEERN
C=C(C#C/C=C/COC(C)=O)CO	238133599	344794235	/nfs/dbraw/zinc/79/42/35/344794235.db2.gz	ULRSXEHGSWNIDV-HWKANZROSA-N	0	0	180.203	0.658	10	30		ACEERN
COC(=O)[C@@H](C)n1cc(C#N)cn1	238343154	344801784	/nfs/dbraw/zinc/80/17/84/344801784.db2.gz	XIYUOQANCAVLDX-ZCFIWIBFSA-N	0	0	179.179	0.489	10	30		ACEERN
COc1ccc(C(N)=O)c(C#N)c1	238357074	344802743	/nfs/dbraw/zinc/80/27/43/344802743.db2.gz	IPKBWINAHCOEOP-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
C=C(C)C[C@@H](CO)NOC	238355727	344802757	/nfs/dbraw/zinc/80/27/57/344802757.db2.gz	AJHGVEBJALKHBR-ZETCQYMHSA-N	0	0	145.202	0.465	10	30		ACEERN
C=C(C)C[C@H](CO)NOC	238355442	344802761	/nfs/dbraw/zinc/80/27/61/344802761.db2.gz	AJHGVEBJALKHBR-SSDOTTSWSA-N	0	0	145.202	0.465	10	30		ACEERN
COc1cc(C(N)=O)ccc1C#N	238356955	344802814	/nfs/dbraw/zinc/80/28/14/344802814.db2.gz	YIEPLZYNINKJNU-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COc1cccc(C(N)=O)c1C#N	238364255	344803226	/nfs/dbraw/zinc/80/32/26/344803226.db2.gz	KNEHXHZHQYAHQV-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COC1=C(C(C)=O)C(=O)O[C@H]1C	238365802	344803640	/nfs/dbraw/zinc/80/36/40/344803640.db2.gz	UKEKZVADKRQXKN-YFKPBYRVSA-N	0	0	170.164	0.421	10	30		ACEERN
CCOC(=O)c1sccc1O	238271858	344798195	/nfs/dbraw/zinc/79/81/95/344798195.db2.gz	RBYIXTVQDRPWDG-LURJTMIESA-N	0	0	172.205	0.748	10	30		ACEERN
COC(=O)Cc1c(O)cccc1C#N	238382933	344804267	/nfs/dbraw/zinc/80/42/67/344804267.db2.gz	VTFWARJJYMANTA-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
COC(=O)c1ccc(N)nc1C#N	238393194	344805152	/nfs/dbraw/zinc/80/51/52/344805152.db2.gz	DKWCREIUGALUDG-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COCC#CCC=O	238395360	344805155	/nfs/dbraw/zinc/80/51/55/344805155.db2.gz	DTKSWBVHBFJTFC-UHFFFAOYSA-N	0	0	112.128	0.225	10	30		ACEERN
Cn1ccn2nc(C#N)cc12	238515890	344810580	/nfs/dbraw/zinc/81/05/80/344810580.db2.gz	LLZVWQZFASFYMZ-UHFFFAOYSA-N	0	0	146.153	0.544	10	30		ACEERN
Cc1c(C#N)cccc1S(N)(=O)=O	238521122	344810593	/nfs/dbraw/zinc/81/05/93/344810593.db2.gz	MDIZMORYZDIGMG-UHFFFAOYSA-N	0	0	196.231	0.514	10	30		ACEERN
Cc1nnsc1CC=O	238525341	344811001	/nfs/dbraw/zinc/81/10/01/344811001.db2.gz	ZHNATVGAQGYLHI-UHFFFAOYSA-N	0	0	142.183	0.588	10	30		ACEERN
N#CCCc1cnccn1	238546453	344812163	/nfs/dbraw/zinc/81/21/63/344812163.db2.gz	QHUUYMOUUOJKCC-UHFFFAOYSA-N	0	0	133.154	0.933	10	30		ACEERN
N#Cc1cnccc1N1CCOCC1	238570043	344813434	/nfs/dbraw/zinc/81/34/34/344813434.db2.gz	NIVHUNRLLATUCS-UHFFFAOYSA-N	0	0	189.218	0.790	10	30		ACEERN
N#Cc1ccc(C2NCCN2)cc1	238574207	344813824	/nfs/dbraw/zinc/81/38/24/344813824.db2.gz	KRSJAWNIBWRTDS-UHFFFAOYSA-N	0	0	173.219	0.750	10	30		ACEERN
N#Cc1cccc(F)c1C(N)=O	238582600	344814350	/nfs/dbraw/zinc/81/43/50/344814350.db2.gz	UVOWBGGCYMNXKY-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
N#Cc1cc(NC(N)=S)ccc1O	238578980	344814363	/nfs/dbraw/zinc/81/43/63/344814363.db2.gz	VOGYSHXCZWWAGX-UHFFFAOYSA-N	0	0	193.231	0.919	10	30		ACEERN
N#Cc1ccc(F)cc1C(N)=O	238608792	344815702	/nfs/dbraw/zinc/81/57/02/344815702.db2.gz	ANAWEWAXXZLGEL-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
C#C[C@@H](O)c1ccccc1N	238648055	344817107	/nfs/dbraw/zinc/81/71/07/344817107.db2.gz	SNVBOPRWGOXOMG-SECBINFHSA-N	0	0	147.177	0.935	10	30		ACEERN
O=Cc1ccc(F)cc1C#CCO	238676268	344818097	/nfs/dbraw/zinc/81/80/97/344818097.db2.gz	KRWKAGSUWDVBGO-UHFFFAOYSA-N	0	0	178.162	0.982	10	30		ACEERN
OCC/N=C(/C=N/O)c1ccccc1	238681003	344818599	/nfs/dbraw/zinc/81/85/99/344818599.db2.gz	MKFYVOZKKIICBN-WROCRQLKSA-N	0	0	192.218	0.928	10	30		ACEERN
N#CCc1ccc(C=O)cn1	238678395	344818600	/nfs/dbraw/zinc/81/86/00/344818600.db2.gz	CNWCMPQWWWAJRW-UHFFFAOYSA-N	0	0	146.149	0.960	10	30		ACEERN
N#Cc1cnn(-c2ncccn2)c1	238581596	344814386	/nfs/dbraw/zinc/81/43/86/344814386.db2.gz	BBBRZBHLBAAYFP-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
N#Cc1cnn(Cc2cn[nH]c2)c1	238581514	344814394	/nfs/dbraw/zinc/81/43/94/344814394.db2.gz	HNHCELNKFCIENH-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
N#CCCCC#C[C@@H](O)CO	238706577	344820609	/nfs/dbraw/zinc/82/06/09/344820609.db2.gz	JKJQXTVQBZCADC-MRVPVSSYSA-N	0	0	153.181	0.037	10	30		ACEERN
C=C1C(=O)N(c2ccccc2)C[C@H]1O	238715351	344821129	/nfs/dbraw/zinc/82/11/29/344821129.db2.gz	KKMZUXOHGPSYSZ-SNVBAGLBSA-N	0	0	189.214	0.950	10	30		ACEERN
O=C[C@@H]1CCCCN1[C@H]1CCOC1	250834076	344841969	/nfs/dbraw/zinc/84/19/69/344841969.db2.gz	KGDCJTBSXHCIJL-UWVGGRQHSA-N	0	0	183.251	0.829	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1NC(=O)[C@H](C)C#N	251026470	344844278	/nfs/dbraw/zinc/84/42/78/344844278.db2.gz	HAWISSCBQNNZEG-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@H]1CCCO1	251018985	344844281	/nfs/dbraw/zinc/84/42/81/344844281.db2.gz	CHJYRIFRAZCLNR-BWZBUEFSSA-N	0	0	155.197	0.686	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCCC[C@H]1O	251029820	344844696	/nfs/dbraw/zinc/84/46/96/344844696.db2.gz	KGXUJAZLKBKXON-HRDYMLBCSA-N	0	0	168.240	0.792	10	30		ACEERN
C[C@H](C#N)N(C)[C@H]1CCOC1=O	251030721	344844702	/nfs/dbraw/zinc/84/47/02/344844702.db2.gz	KQINLGFBTFBBDB-RQJHMYQMSA-N	0	0	168.196	0.146	10	30		ACEERN
CNC(=O)[C@@H]1CCCCN1[C@H](C)C#N	251032704	344844703	/nfs/dbraw/zinc/84/47/03/344844703.db2.gz	LFHQNFSEEVDKMR-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](N[C@@H]1CCC[C@H]1C#N)C(N)=O	251026559	344844704	/nfs/dbraw/zinc/84/47/04/344844704.db2.gz	HIPLFLRLIWAMNR-BIIVOSGPSA-N	0	0	181.239	0.142	10	30		ACEERN
C[C@@H](C(=O)N(C)C)N1CCC[C@H]1C#N	251036125	344844707	/nfs/dbraw/zinc/84/47/07/344844707.db2.gz	MQTQRCGTADFRIM-IUCAKERBSA-N	0	0	195.266	0.451	10	30		ACEERN
CNC(=O)[C@H](C)N[C@H]1CCC[C@H]1C#N	251033632	344844708	/nfs/dbraw/zinc/84/47/08/344844708.db2.gz	LTRQAUTVAOJURB-CIUDSAMLSA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@H](C(=O)N(C)C)N1CCC[C@H]1C#N	251036123	344844746	/nfs/dbraw/zinc/84/47/46/344844746.db2.gz	MQTQRCGTADFRIM-BDAKNGLRSA-N	0	0	195.266	0.451	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H]1CCCCNC1=O	251047757	344845259	/nfs/dbraw/zinc/84/52/59/344845259.db2.gz	QUZSQOZUHGZHIO-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@@H](O)CN1CCCC[C@H]1C#N	251051267	344845270	/nfs/dbraw/zinc/84/52/70/344845270.db2.gz	AOLYIZIEFOYFJN-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
COC[C@H](O)CN(C)C[C@H](C)C#N	251054032	344845274	/nfs/dbraw/zinc/84/52/74/344845274.db2.gz	BCSRGBSCCFISPU-RKDXNWHRSA-N	0	0	186.255	0.085	10	30		ACEERN
C[C@H](C#N)N(C)[C@H]1CCCCNC1=O	251047215	344845285	/nfs/dbraw/zinc/84/52/85/344845285.db2.gz	QUZSQOZUHGZHIO-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H](C(N)=O)N1CCCC[C@H]1C#N	251048607	344845286	/nfs/dbraw/zinc/84/52/86/344845286.db2.gz	RHKUEOKAUAZMCP-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](C(N)=O)N1CCCC[C@H]1C#N	251048610	344845288	/nfs/dbraw/zinc/84/52/88/344845288.db2.gz	RHKUEOKAUAZMCP-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@H](C#N)N(C)[C@H]1CCN(C)C1=O	251047918	344845290	/nfs/dbraw/zinc/84/52/90/344845290.db2.gz	QZXCQLLUEMSRAY-SFYZADRCSA-N	0	0	181.239	0.061	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H]1C(=O)NC	251265214	344851066	/nfs/dbraw/zinc/85/10/66/344851066.db2.gz	ZLSVVTZRDMHYIB-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@H]1C(N)=O	251063938	344845845	/nfs/dbraw/zinc/84/58/45/344845845.db2.gz	WDCUQPWFALZDMZ-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)N(C)[C@H](C)C#N	251807182	344874871	/nfs/dbraw/zinc/87/48/71/344874871.db2.gz	YLVSSBGFEBRNNB-HLTSFMKQSA-N	0	0	196.250	0.782	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1[C@H](C)C#N	251819259	344875399	/nfs/dbraw/zinc/87/53/99/344875399.db2.gz	ZMELZNRAIJCCMK-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
O=C1OCCN1N=Cc1ccccn1	252613765	344904776	/nfs/dbraw/zinc/90/47/76/344904776.db2.gz	JDWWPQZMMYJEFU-UHFFFAOYSA-N	0	0	191.190	0.868	10	30		ACEERN
NC(=S)NN=CC1CCOCC1	252664943	344907266	/nfs/dbraw/zinc/90/72/66/344907266.db2.gz	VNLAOQCYQDYNEL-UHFFFAOYSA-N	0	0	187.268	0.232	10	30		ACEERN
CN(CC(N)=O)[C@H]1CCCC[C@H]1C#N	252435065	344895994	/nfs/dbraw/zinc/89/59/94/344895994.db2.gz	HUAIYXKFJFOYHZ-IUCAKERBSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@@H](CC#N)N1CCC[C@H]1C(N)=O	252439421	344896740	/nfs/dbraw/zinc/89/67/40/344896740.db2.gz	OJLCRVUAELXUEF-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1CCO[C@H]1C	253010887	344924325	/nfs/dbraw/zinc/92/43/25/344924325.db2.gz	RRWSNKGQYHCCAY-GUBZILKMSA-N	0	0	182.267	0.657	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1CCO[C@H]1C	253010885	344924425	/nfs/dbraw/zinc/92/44/25/344924425.db2.gz	RRWSNKGQYHCCAY-AEJSXWLSSA-N	0	0	182.267	0.657	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@H]1C[C@H]1C	252890256	344917872	/nfs/dbraw/zinc/91/78/72/344917872.db2.gz	GVFFUHUBTKXBLQ-BWZBUEFSSA-N	0	0	166.224	0.918	10	30		ACEERN
C[C@@H]1OCCC1=NO	252890562	344917901	/nfs/dbraw/zinc/91/79/01/344917901.db2.gz	HSZHOSLGNAZGRD-BYPYZUCNSA-N	0	0	115.132	0.625	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@H]1C[C@H]1C	252890257	344917912	/nfs/dbraw/zinc/91/79/12/344917912.db2.gz	GVFFUHUBTKXBLQ-PRJMDXOYSA-N	0	0	166.224	0.918	10	30		ACEERN
CO[C@H](C)C(=O)N[C@H]1CCC[C@H]1C#N	253203726	344931460	/nfs/dbraw/zinc/93/14/60/344931460.db2.gz	ZULOARFXDKTFLT-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)CC[C@H]1O	253204940	344931594	/nfs/dbraw/zinc/93/15/94/344931594.db2.gz	WBDHNBVBJYPHQH-GZMMTYOYSA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@H]1C[C@](O)(CC=O)C[C@@H](C)O1	253361260	344933747	/nfs/dbraw/zinc/93/37/47/344933747.db2.gz	CHMIEIZOYUPKJL-BRPSZJMVSA-N	0	0	172.224	0.894	10	30		ACEERN
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C[C@H](C#N)NC(=O)[C@H]1CCO[C@H](C)C1	259699198	344950540	/nfs/dbraw/zinc/95/05/40/344950540.db2.gz	RJVMCIRKLHPZSF-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
N#Cc1cnc(N2CCC2)cn1	260529038	344953417	/nfs/dbraw/zinc/95/34/17/344953417.db2.gz	LAXHNKHNQMOOCV-UHFFFAOYSA-N	0	0	160.180	0.558	10	30		ACEERN
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CO[C@@H]1CC[C@H](NC(=O)[C@H](C)C#N)C1	300370144	344977875	/nfs/dbraw/zinc/97/78/75/344977875.db2.gz	SPGGMEZTSOHCMP-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CCO[C@H]1C	300209918	344970451	/nfs/dbraw/zinc/97/04/51/344970451.db2.gz	IRQKICBISMTGDR-LYFYHCNISA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)NO	300826866	345002941	/nfs/dbraw/zinc/00/29/41/345002941.db2.gz	GVQYTFRQEBLJJF-RITPCOANSA-N	0	0	159.185	0.164	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)NO	300826868	345002953	/nfs/dbraw/zinc/00/29/53/345002953.db2.gz	GVQYTFRQEBLJJF-WDSKDSINSA-N	0	0	159.185	0.164	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N(C)CCCO	300828303	345002965	/nfs/dbraw/zinc/00/29/65/345002965.db2.gz	OCWPQFBEDQEHBN-JTQLQIEISA-N	0	0	198.266	0.767	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N(C)CCCO	300828305	345002991	/nfs/dbraw/zinc/00/29/91/345002991.db2.gz	OCWPQFBEDQEHBN-SNVBAGLBSA-N	0	0	198.266	0.767	10	30		ACEERN
C#C[C@@H](NC(C)=O)C(C)C	300826014	345002995	/nfs/dbraw/zinc/00/29/95/345002995.db2.gz	BNMSQFKGKLNMQJ-MRVPVSSYSA-N	0	0	139.198	0.780	10	30		ACEERN
C#C[C@H](NC(C)=O)C(C)C	300826015	345003043	/nfs/dbraw/zinc/00/30/43/345003043.db2.gz	BNMSQFKGKLNMQJ-QMMMGPOBSA-N	0	0	139.198	0.780	10	30		ACEERN
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C[C@H]1COCC[C@H]1C(=O)NO	300826863	345003060	/nfs/dbraw/zinc/00/30/60/345003060.db2.gz	GVQYTFRQEBLJJF-NTSWFWBYSA-N	0	0	159.185	0.164	10	30		ACEERN
CC(C)n1ccc(NC(N)=NN)n1	300853669	345005850	/nfs/dbraw/zinc/00/58/50/345005850.db2.gz	HSVPCVLJVATWSY-UHFFFAOYSA-N	0	0	182.231	0.064	10	30		ACEERN
Cn1c(Cl)cnc1CC=O	300928218	345014311	/nfs/dbraw/zinc/01/43/11/345014311.db2.gz	CUDDOHKNMZFJAR-UHFFFAOYSA-N	0	0	158.588	0.815	10	30		ACEERN
Cc1cc(NC(=O)CS)nn1C	300927125	345014330	/nfs/dbraw/zinc/01/43/30/345014330.db2.gz	HUJJRMCNTANBKH-UHFFFAOYSA-N	0	0	185.252	0.597	10	30		ACEERN
Cn1nncc1N1CCCC[C@H]1C=O	300957257	345018456	/nfs/dbraw/zinc/01/84/56/345018456.db2.gz	OZXMDJPRBPCLQB-QMMMGPOBSA-N	0	0	194.238	0.373	10	30		ACEERN
C#C[C@@H](C)Nc1cc(OC)n(C)n1	300969740	345019964	/nfs/dbraw/zinc/01/99/64/345019964.db2.gz	PJDXVJYDMWQBAX-SSDOTTSWSA-N	0	0	179.223	0.862	10	30		ACEERN
C[C@H]1COCC[C@@H]1NC(=O)CS	301015565	345026347	/nfs/dbraw/zinc/02/63/47/345026347.db2.gz	MOLCHALJOWUKHA-BQBZGAKWSA-N	0	0	189.280	0.457	10	30		ACEERN
Cc1cc(C(=NN)NC(C)C)nn1C	300909686	345011815	/nfs/dbraw/zinc/01/18/15/345011815.db2.gz	OQSJYPHXEYOKPF-UHFFFAOYSA-N	0	0	195.270	0.347	10	30		ACEERN
C=C[C@H](N[C@@H]1CCO[C@@H]1C)C(=O)OC	301020736	345027671	/nfs/dbraw/zinc/02/76/71/345027671.db2.gz	KDAVKXTUIJDDKY-HRDYMLBCSA-N	0	0	199.250	0.481	10	30		ACEERN
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CC(C)(C#N)NC(=O)C1CC(=O)C1	306153248	345043859	/nfs/dbraw/zinc/04/38/59/345043859.db2.gz	IZODCPCFXZRJPU-UHFFFAOYSA-N	0	0	180.207	0.384	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1[C@H]2CCO[C@H]21	306153254	345043879	/nfs/dbraw/zinc/04/38/79/345043879.db2.gz	DUHFNYAHJQUZPO-WCTZXXKLSA-N	0	0	180.207	0.050	10	30		ACEERN
C#CC(=O)N1CC[C@@H](OC(F)F)C1	306154064	345045036	/nfs/dbraw/zinc/04/50/36/345045036.db2.gz	BINDDUYTZRFDBH-ZCFIWIBFSA-N	0	0	189.161	0.460	10	30		ACEERN
C[C@H]1COCC[C@@]1(O)[C@H](C)C#N	301016112	345026370	/nfs/dbraw/zinc/02/63/70/345026370.db2.gz	MRBRMZXPJLTKEG-HRDYMLBCSA-N	0	0	169.224	0.934	10	30		ACEERN
C[C@@H]1COCC[C@H]1NC(=O)CS	301015567	345026377	/nfs/dbraw/zinc/02/63/77/345026377.db2.gz	MOLCHALJOWUKHA-RNFRBKRXSA-N	0	0	189.280	0.457	10	30		ACEERN
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C[C@H](C#N)[C@]1(O)CCOC[C@H]1C	301016113	345026383	/nfs/dbraw/zinc/02/63/83/345026383.db2.gz	MRBRMZXPJLTKEG-IWSPIJDZSA-N	0	0	169.224	0.934	10	30		ACEERN
C#CCN[C@@]1(C#N)CCOC[C@H]1C	301017918	345026979	/nfs/dbraw/zinc/02/69/79/345026979.db2.gz	MYBQYNSDXFOCRD-NXEZZACHSA-N	0	0	178.235	0.528	10	30		ACEERN
N#CCCNC(=O)[C@H]1CCC[C@H]1O	306162449	345053956	/nfs/dbraw/zinc/05/39/56/345053956.db2.gz	GTDTUBWBXHDJPW-JGVFFNPUSA-N	0	0	182.223	0.177	10	30		ACEERN
CC#CC(=O)N1CCC(=O)[C@H](C)C1	306164878	345055976	/nfs/dbraw/zinc/05/59/76/345055976.db2.gz	AOZQWXSGYMVXEZ-MRVPVSSYSA-N	0	0	179.219	0.447	10	30		ACEERN
C=C(Cl)CN1C(=O)N[C@@H](C)C1=O	306167064	345057669	/nfs/dbraw/zinc/05/76/69/345057669.db2.gz	WOKRXOISRDMMEU-YFKPBYRVSA-N	0	0	188.614	0.679	10	30		ACEERN
C#CCNC(=O)C1=COCCC1	306168791	345059889	/nfs/dbraw/zinc/05/98/89/345059889.db2.gz	JMGREHQNEACPGI-UHFFFAOYSA-N	0	0	165.192	0.430	10	30		ACEERN
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C[C@H](C(=O)NO)C1CCOCC1	306187338	345077528	/nfs/dbraw/zinc/07/75/28/345077528.db2.gz	BZGDBVOYEBGGBT-LURJTMIESA-N	0	0	173.212	0.555	10	30		ACEERN
CC#CC(=O)N[C@H](C)C(C)(C)O	306181788	345072840	/nfs/dbraw/zinc/07/28/40/345072840.db2.gz	RSOMZXJGYXFWHX-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
CC(C)(O)C#C[C@H]1C[C@H]1CO	306193021	345082952	/nfs/dbraw/zinc/08/29/52/345082952.db2.gz	KFTCBDAYBSAABC-YUMQZZPRSA-N	0	0	154.209	0.389	10	30		ACEERN
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C#CC(=O)NCc1cccc(=O)[nH]1	306193364	345083605	/nfs/dbraw/zinc/08/36/05/345083605.db2.gz	SUJYJRKGGLTDRC-UHFFFAOYSA-N	0	0	176.175	0.037	10	30		ACEERN
C=C1CCCN(C(=O)[C@@H](O)CC)C1	306208083	345097134	/nfs/dbraw/zinc/09/71/34/345097134.db2.gz	AWCNFPQKMCKNQZ-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
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CC#CC(=O)N(CC)c1ncc[nH]1	306222261	345114871	/nfs/dbraw/zinc/11/48/71/345114871.db2.gz	KFGNTBXRGIUHTG-UHFFFAOYSA-N	0	0	177.207	0.786	10	30		ACEERN
C#C[C@@H](N)C[NH+]1CCCCC1	306221899	345114877	/nfs/dbraw/zinc/11/48/77/345114877.db2.gz	JVQRQYWJEQPDOD-SECBINFHSA-N	0	0	152.241	0.433	10	30		ACEERN
C=C(COC)[C@@]1(O)COCC1(C)C	306221910	345114889	/nfs/dbraw/zinc/11/48/89/345114889.db2.gz	JYOJQWVIJDXLGL-JTQLQIEISA-N	0	0	186.251	0.977	10	30		ACEERN
CCC#C[C@@H](C)N(C)CC(=O)NC	306209182	345098984	/nfs/dbraw/zinc/09/89/84/345098984.db2.gz	FPQWVCMIOKNVAQ-SECBINFHSA-N	0	0	182.267	0.466	10	30		ACEERN
C#Cc1n[nH]c(=O)c2ccccc12	306212154	345102136	/nfs/dbraw/zinc/10/21/36/345102136.db2.gz	UDDDRMZRZXHLBW-UHFFFAOYSA-N	0	0	170.171	0.904	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCCC1=O	306236485	345129180	/nfs/dbraw/zinc/12/91/80/345129180.db2.gz	HHBDQAZDTWNKSN-MRVPVSSYSA-N	0	0	179.219	0.495	10	30		ACEERN
C#C[C@@H](NC(=S)NC)C(C)C	306239593	345132050	/nfs/dbraw/zinc/13/20/50/345132050.db2.gz	HAGNQRXBYHMQEE-SSDOTTSWSA-N	0	0	170.281	0.738	10	30		ACEERN
N#CC(F)(F)C(=O)N1CCOCC1	306245875	345137525	/nfs/dbraw/zinc/13/75/25/345137525.db2.gz	ZTIQWAFOHPAANC-UHFFFAOYSA-N	0	0	190.149	0.004	10	30		ACEERN
CO[C@](C)(C=O)[C@H]1CCOC1	306246008	345137602	/nfs/dbraw/zinc/13/76/02/345137602.db2.gz	CMTUECXVLOLFPE-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
C=CCN1CCn2c(C)nnc2C1	306261005	345151815	/nfs/dbraw/zinc/15/18/15/345151815.db2.gz	VNWQHPLZQRFKMX-UHFFFAOYSA-N	0	0	178.239	0.588	10	30		ACEERN
C=CCNc1ccc2nncn2n1	306264246	345154304	/nfs/dbraw/zinc/15/43/04/345154304.db2.gz	OKVRKWUTWKADIW-UHFFFAOYSA-N	0	0	175.195	0.722	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1nc(C)ns1	306264582	345154893	/nfs/dbraw/zinc/15/48/93/345154893.db2.gz	ANDOFTSMEXHBGQ-RXMQYKEDSA-N	0	0	195.247	0.598	10	30		ACEERN
C#C[C@H](C)NC(=O)c1nc(C)ns1	306264585	345154920	/nfs/dbraw/zinc/15/49/20/345154920.db2.gz	ANDOFTSMEXHBGQ-YFKPBYRVSA-N	0	0	195.247	0.598	10	30		ACEERN
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CC(C)(O)CN[C@H]1CCCO[C@H]1C#N	306248907	345141083	/nfs/dbraw/zinc/14/10/83/345141083.db2.gz	QWGLFSVLVKJPBG-IUCAKERBSA-N	0	0	198.266	0.418	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	306249862	345141947	/nfs/dbraw/zinc/14/19/47/345141947.db2.gz	RHRVBSOIZVWLTP-YIZRAAEISA-N	0	0	179.219	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@H]1OC	306276520	345164113	/nfs/dbraw/zinc/16/41/13/345164113.db2.gz	HBSZMTYRYKSUPO-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
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C#CCNC(=O)/C(C)=C\C	306276389	345164124	/nfs/dbraw/zinc/16/41/24/345164124.db2.gz	DXYCIGAEOCKBBF-ALCCZGGFSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CC(=O)N(CC)C1CC1	306287703	345170682	/nfs/dbraw/zinc/17/06/82/345170682.db2.gz	LNGBPPIOBHPCTG-UHFFFAOYSA-N	0	0	137.182	0.631	10	30		ACEERN
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COC(=O)C#Cc1n[nH]cc1C	306306608	345186744	/nfs/dbraw/zinc/18/67/44/345186744.db2.gz	TXFKYDIDQDRPEO-UHFFFAOYSA-N	0	0	164.164	0.243	10	30		ACEERN
C#CCON=c1nc[nH]c(Cl)c1N	306306547	345186769	/nfs/dbraw/zinc/18/67/69/345186769.db2.gz	SSQRWGYHVFHMNR-UHFFFAOYSA-N	0	0	198.613	0.689	10	30		ACEERN
C=C(C)CN1C(=O)CCNC1=O	306313155	345191992	/nfs/dbraw/zinc/19/19/92/345191992.db2.gz	LKQJRFDZIKMISC-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
COCCN1CCSC[C@H]1C#N	306316025	345194697	/nfs/dbraw/zinc/19/46/97/345194697.db2.gz	QNPQBRVGZHEQIM-MRVPVSSYSA-N	0	0	186.280	0.574	10	30		ACEERN
C#CCCNc1nnc(C)o1	306337007	345212583	/nfs/dbraw/zinc/21/25/83/345212583.db2.gz	WEZFMSXSJOCZID-UHFFFAOYSA-N	0	0	151.169	0.813	10	30		ACEERN
C=C(Cl)CN1C(=O)CCNC1=O	306348560	345222460	/nfs/dbraw/zinc/22/24/60/345222460.db2.gz	SWLBXVPBEMLYHG-UHFFFAOYSA-N	0	0	188.614	0.681	10	30		ACEERN
CC#CCNc1ccn(C)c(=O)c1	306348388	345222472	/nfs/dbraw/zinc/22/24/72/345222472.db2.gz	HDTMPQUHOVFDQO-UHFFFAOYSA-N	0	0	176.219	0.821	10	30		ACEERN
CO[C@@H]1COCC[C@]12CO2	306369012	345238284	/nfs/dbraw/zinc/23/82/84/345238284.db2.gz	COPYZTHUMGAMFV-RQJHMYQMSA-N	0	0	144.170	0.191	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H]1O	306374356	345242127	/nfs/dbraw/zinc/24/21/27/345242127.db2.gz	QUJXMJABQQNLDP-SFYZADRCSA-N	0	0	167.208	0.039	10	30		ACEERN
CNC(=O)c1ccc(/C=N/O)cc1	306376470	345243065	/nfs/dbraw/zinc/24/30/65/345243065.db2.gz	NCEGHKVLWVHFBD-IZZDOVSWSA-N	0	0	178.191	0.854	10	30		ACEERN
O=C(NO)[C@@H]1C[C@@H]1c1ccncc1	306404877	345264328	/nfs/dbraw/zinc/26/43/28/345264328.db2.gz	UOMRIVKRRPQPKE-HTQZYQBOSA-N	0	0	178.191	0.691	10	30		ACEERN
O=C[C@@H](O)c1ccc2c(c1)OCC2	306382774	345248539	/nfs/dbraw/zinc/24/85/39/345248539.db2.gz	UNRWGNAMEPKMNP-SECBINFHSA-N	0	0	178.187	0.854	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC2)nc1	306385203	345250184	/nfs/dbraw/zinc/25/01/84/345250184.db2.gz	CEBYOUSNMXOHGV-UHFFFAOYSA-N	0	0	173.175	0.409	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@@H]1C	306430196	345288651	/nfs/dbraw/zinc/28/86/51/345288651.db2.gz	QTDIKHGQYGNTKW-IUCAKERBSA-N	0	0	148.209	0.901	10	30		ACEERN
C#CCN[C@@]1(C#N)CC[C@@H]1C	306430195	345288906	/nfs/dbraw/zinc/28/89/06/345288906.db2.gz	QTDIKHGQYGNTKW-DTWKUNHWSA-N	0	0	148.209	0.901	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cnoc1	306434136	345293916	/nfs/dbraw/zinc/29/39/16/345293916.db2.gz	ZCKFIDDVOADOAU-LURJTMIESA-N	0	0	164.164	0.426	10	30		ACEERN
CNc1ccc(C(=O)OC)nc1C#N	306423708	345280624	/nfs/dbraw/zinc/28/06/24/345280624.db2.gz	HZIKYIWGCFAEQT-UHFFFAOYSA-N	0	0	191.190	0.782	10	30		ACEERN
CC#CCNC(=O)C1=COCCC1	306440467	345301463	/nfs/dbraw/zinc/30/14/63/345301463.db2.gz	NRXXOLCYAWAWDM-UHFFFAOYSA-N	0	0	179.219	0.820	10	30		ACEERN
C(=N/N1CCOCC1)\c1ncc[nH]1	306445078	345305104	/nfs/dbraw/zinc/30/51/04/345305104.db2.gz	SGDZIBULJSYLRJ-YRNVUSSQSA-N	0	0	180.211	0.076	10	30		ACEERN
N/C(=N\O)c1cnn(CC(F)F)c1	306452048	345312376	/nfs/dbraw/zinc/31/23/76/345312376.db2.gz	DNNBZPCIHWISCQ-UHFFFAOYSA-N	0	0	190.153	0.243	10	30		ACEERN
C[C@H](C#N)N1C[C@@H]2C[C@]2(CO)C1	306452726	345313198	/nfs/dbraw/zinc/31/31/98/345313198.db2.gz	WGXUTYPFWVDVCE-HRDYMLBCSA-N	0	0	166.224	0.213	10	30		ACEERN
O=C[C@H]1CCCN(Cc2ncc[nH]2)C1	306459212	345318471	/nfs/dbraw/zinc/31/84/71/345318471.db2.gz	DLRJYWYVWOFGHN-VIFPVBQESA-N	0	0	193.250	0.821	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnn(C)c1	306463690	345324211	/nfs/dbraw/zinc/32/42/11/345324211.db2.gz	BOHACMIJCGVKBT-ZETCQYMHSA-N	0	0	178.191	0.599	10	30		ACEERN
C[C@@H](C#N)N1CCC(CCO)CC1	306464568	345324838	/nfs/dbraw/zinc/32/48/38/345324838.db2.gz	AOZIZWOWBPRSPL-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C#CCCC(=O)N[C@H]1C[C@H]1C	306464680	345324850	/nfs/dbraw/zinc/32/48/50/345324850.db2.gz	NEERIAKWFFPGAE-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@H](C#N)N1CCC(CCO)CC1	306464567	345324947	/nfs/dbraw/zinc/32/49/47/345324947.db2.gz	AOZIZWOWBPRSPL-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H]1CCC(=O)N1CCC=O	306465231	345326266	/nfs/dbraw/zinc/32/62/66/345326266.db2.gz	OAHBJXBFEBDZFP-SSDOTTSWSA-N	0	0	155.197	0.586	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@@H]1C	306466824	345328038	/nfs/dbraw/zinc/32/80/38/345328038.db2.gz	PWTIBPURKSIQJP-NKWVEPMBSA-N	0	0	168.265	0.492	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@H]1C	306466826	345328052	/nfs/dbraw/zinc/32/80/52/345328052.db2.gz	PWTIBPURKSIQJP-RNFRBKRXSA-N	0	0	168.265	0.492	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@H]1C	306466828	345328069	/nfs/dbraw/zinc/32/80/69/345328069.db2.gz	PWTIBPURKSIQJP-RQJHMYQMSA-N	0	0	168.265	0.492	10	30		ACEERN
C#CCNC(=S)N[C@H]1C[C@@H]1C	306466822	345328116	/nfs/dbraw/zinc/32/81/16/345328116.db2.gz	PWTIBPURKSIQJP-BQBZGAKWSA-N	0	0	168.265	0.492	10	30		ACEERN
CCN[C@@H]1CCO[C@@H]1C#N	306472049	345335859	/nfs/dbraw/zinc/33/58/59/345335859.db2.gz	CDVPAGGJOVVTCN-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
C=CCNc1ccnc(C(=O)[O-])n1	306478031	345344427	/nfs/dbraw/zinc/34/44/27/345344427.db2.gz	KXPQGVHHKOBKFT-UHFFFAOYSA-N	0	0	179.179	0.773	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NC1CN(C)C1	306469151	345331327	/nfs/dbraw/zinc/33/13/27/345331327.db2.gz	OXDDJNURWQKJEP-SNVBAGLBSA-N	0	0	195.266	0.356	10	30		ACEERN
COc1cncc(C(C#N)C#N)n1	306469833	345332810	/nfs/dbraw/zinc/33/28/10/345332810.db2.gz	PQOFISJCIQQHJT-UHFFFAOYSA-N	0	0	174.163	0.616	10	30		ACEERN
C=CC[C@@H]1NC(=S)N(C2CC2)C1=O	306480327	345347877	/nfs/dbraw/zinc/34/78/77/345347877.db2.gz	BVQDEBIWOQYSQP-ZETCQYMHSA-N	0	0	196.275	0.810	10	30		ACEERN
COC(=O)N1CCSC[C@H]1C#N	306482556	345351091	/nfs/dbraw/zinc/35/10/91/345351091.db2.gz	OIDMCTORWNMIHD-ZCFIWIBFSA-N	0	0	186.236	0.694	10	30		ACEERN
C[C@@H](C#N)CN1CCCO1	306486550	345356876	/nfs/dbraw/zinc/35/68/76/345356876.db2.gz	XSRKPYDEOZPAOU-ZETCQYMHSA-N	0	0	140.186	0.783	10	30		ACEERN
C#CCn1cnc(C)c(C)c1=O	306493642	345366757	/nfs/dbraw/zinc/36/67/57/345366757.db2.gz	UJDRIPAODUQONH-UHFFFAOYSA-N	0	0	162.192	0.493	10	30		ACEERN
COC[C@@H](C#N)N1CCCOCC1	306498127	345372163	/nfs/dbraw/zinc/37/21/63/345372163.db2.gz	CUCRLAAQJZOKSL-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
Cn1ccnc1[C@H]1CC[C@@H](C=O)O1	306514474	345385598	/nfs/dbraw/zinc/38/55/98/345385598.db2.gz	ABTVPFRFQLDDSE-JGVFFNPUSA-N	0	0	180.207	0.839	10	30		ACEERN
CCC[C@H]1C[C@@H]1C(=O)NO	306520722	345391753	/nfs/dbraw/zinc/39/17/53/345391753.db2.gz	KGLSWYHERHZMBE-WDSKDSINSA-N	0	0	143.186	0.928	10	30		ACEERN
N#CCC(=O)N[C@H]1CC[C@@H](C#N)C1	306521502	345393089	/nfs/dbraw/zinc/39/30/89/345393089.db2.gz	KZLUFJUTVWYASE-SFYZADRCSA-N	0	0	177.207	0.709	10	30		ACEERN
C=CCN(C)c1ncc(N)cn1	306524757	345397305	/nfs/dbraw/zinc/39/73/05/345397305.db2.gz	ZYUAVKCBZLMYNZ-UHFFFAOYSA-N	0	0	164.212	0.681	10	30		ACEERN
C=CCN[C@H]1CCSC1=O	306512163	345383873	/nfs/dbraw/zinc/38/38/73/345383873.db2.gz	OYUCBUIQXHCFPG-LURJTMIESA-N	0	0	157.238	0.794	10	30		ACEERN
C=C[C@@H](C)N1C(=O)NC2(CC2)C1=O	306531655	345403636	/nfs/dbraw/zinc/40/36/36/345403636.db2.gz	FWVZDTBRIUFQDK-ZCFIWIBFSA-N	0	0	180.207	0.645	10	30		ACEERN
C=CC[C@@H](C)N1C(=O)N[C@H](C)C1=O	306532005	345403965	/nfs/dbraw/zinc/40/39/65/345403965.db2.gz	GCJIIFUWGWUWOY-RNFRBKRXSA-N	0	0	182.223	0.891	10	30		ACEERN
C=CC[C@H](C)N1C(=O)N[C@H](C)C1=O	306532004	345404309	/nfs/dbraw/zinc/40/43/09/345404309.db2.gz	GCJIIFUWGWUWOY-NKWVEPMBSA-N	0	0	182.223	0.891	10	30		ACEERN
Cn1cnc([C@@H]2CC(=O)C=CO2)c1	306548984	345423986	/nfs/dbraw/zinc/42/39/86/345423986.db2.gz	GDKXYRWWDIAPAY-VIFPVBQESA-N	0	0	178.191	0.964	10	30		ACEERN
Cn1cnc([C@H]2CC(=O)C=CO2)c1	306548983	345423988	/nfs/dbraw/zinc/42/39/88/345423988.db2.gz	GDKXYRWWDIAPAY-SECBINFHSA-N	0	0	178.191	0.964	10	30		ACEERN
C[C@@H](C#N)N1CCO[C@@H](C(F)F)C1	306549994	345425227	/nfs/dbraw/zinc/42/52/27/345425227.db2.gz	ZAXHGHYXNLQTAE-NKWVEPMBSA-N	0	0	190.193	0.864	10	30		ACEERN
C[C@@H]1C[C@H]1CNNC1=CC(=O)CN1	306553486	345428969	/nfs/dbraw/zinc/42/89/69/345428969.db2.gz	BNAVYHRIXKMERO-RQJHMYQMSA-N	0	0	181.239	0.591	10	30		ACEERN
CC(C)(C=O)N1CCO[C@H](C#N)C1	306561575	345437716	/nfs/dbraw/zinc/43/77/16/345437716.db2.gz	SWBHCTYROWEOBM-MRVPVSSYSA-N	0	0	182.223	0.188	10	30		ACEERN
C#C[C@@H](C)NCc1cocn1	306571012	345448598	/nfs/dbraw/zinc/44/85/98/345448598.db2.gz	NRQRWBOFAYOVRZ-SSDOTTSWSA-N	0	0	150.181	0.786	10	30		ACEERN
CN(O)C(=O)c1ccc(N)cn1	306571422	345449085	/nfs/dbraw/zinc/44/90/85/345449085.db2.gz	GYEWCNFUMONJMN-UHFFFAOYSA-N	0	0	167.168	0.125	10	30		ACEERN
C#CC(=O)N[C@H](C)CC1CC1	306566579	345442906	/nfs/dbraw/zinc/44/29/06/345442906.db2.gz	AVEISCUGMRDXAT-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
O=C(NO)[C@@H]1C[C@@H]1C1CC1	306566565	345443009	/nfs/dbraw/zinc/44/30/09/345443009.db2.gz	ZXCMFGLXCJNNEG-PHDIDXHHSA-N	0	0	141.170	0.538	10	30		ACEERN
COC(=O)Cc1ccc(N)nc1C#N	306600175	345476533	/nfs/dbraw/zinc/47/65/33/345476533.db2.gz	IUHJJEPNCFMFKA-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1COC(C)(C)C1	306604082	345479538	/nfs/dbraw/zinc/47/95/38/345479538.db2.gz	DVGXXGMOISIQNW-HTQZYQBOSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1COC(C)(C)C1	306604084	345479549	/nfs/dbraw/zinc/47/95/49/345479549.db2.gz	DVGXXGMOISIQNW-JGVFFNPUSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCC[C@H]1O	306604667	345480390	/nfs/dbraw/zinc/48/03/90/345480390.db2.gz	OTDQPWUCYRXOPS-HTQZYQBOSA-N	0	0	168.192	0.324	10	30		ACEERN
Cc1cc(NCCC#N)nc(N)n1	306612360	345486639	/nfs/dbraw/zinc/48/66/39/345486639.db2.gz	IIFSJIZRYXCWQA-UHFFFAOYSA-N	0	0	177.211	0.693	10	30		ACEERN
O=C(C#CC1CCC1)NCCCO	306615668	345489239	/nfs/dbraw/zinc/48/92/39/345489239.db2.gz	NXHBOQGGZHMCQP-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
Cc1ncn(CC=O)c(=O)c1C	306615915	345489249	/nfs/dbraw/zinc/48/92/49/345489249.db2.gz	BRFCVSACWHBAPH-UHFFFAOYSA-N	0	0	166.180	0.059	10	30		ACEERN
CO/N=C/c1cccnc1N	306615609	345489256	/nfs/dbraw/zinc/48/92/56/345489256.db2.gz	NUMAUNCUHPAPCK-BJMVGYQFSA-N	0	0	151.169	0.644	10	30		ACEERN
C#CC(=O)NCC1CCCC1	306610331	345484466	/nfs/dbraw/zinc/48/44/66/345484466.db2.gz	FCVFMRHMSBQJPN-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CC[C@H](O)Cn1cc(C)cn1	306626358	345498154	/nfs/dbraw/zinc/49/81/54/345498154.db2.gz	HQNJHPONLMQSFF-VIFPVBQESA-N	0	0	164.208	0.576	10	30		ACEERN
N#CCCNC(=O)N1CCC1	306628156	345499343	/nfs/dbraw/zinc/49/93/43/345499343.db2.gz	BMQGOWISFJSUSM-UHFFFAOYSA-N	0	0	153.185	0.315	10	30		ACEERN
N#Cc1cnnc(NCCF)c1	306629427	345500259	/nfs/dbraw/zinc/50/02/59/345500259.db2.gz	DNNANTSTEUNRCU-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
O=[S@]1CCCN(CCS)CC1	306634718	345503248	/nfs/dbraw/zinc/50/32/48/345503248.db2.gz	WUUTXYHTZWRJNJ-NSHDSACASA-N	0	0	193.337	0.371	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@H]1C1CC1	306637554	345505591	/nfs/dbraw/zinc/50/55/91/345505591.db2.gz	BLPBAZFKTIYNCJ-SCZZXKLOSA-N	0	0	179.219	0.303	10	30		ACEERN
CC1(C)CC(=NNC(N)=S)C1	306637361	345505605	/nfs/dbraw/zinc/50/56/05/345505605.db2.gz	BLINYKCBFSTWBZ-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)[C@@H](O)C1	306641929	345509663	/nfs/dbraw/zinc/50/96/63/345509663.db2.gz	RLGNFRUPFROKCV-YUMQZZPRSA-N	0	0	184.239	0.195	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)[C@H](O)C1	306641927	345509717	/nfs/dbraw/zinc/50/97/17/345509717.db2.gz	RLGNFRUPFROKCV-JGVFFNPUSA-N	0	0	184.239	0.195	10	30		ACEERN
CCC[C@H]([NH3+])C#Cc1cc[nH]n1	306643673	345512399	/nfs/dbraw/zinc/51/23/99/345512399.db2.gz	XKXPHYREBQPYRV-QMMMGPOBSA-N	0	0	163.224	0.889	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)C[C@@H]1C	306643516	345512447	/nfs/dbraw/zinc/51/24/47/345512447.db2.gz	WWKHMGUXTCZDNS-YUMQZZPRSA-N	0	0	183.207	0.211	10	30		ACEERN
COc1cc(/C=N/N)cc(O)c1O	306647675	345516116	/nfs/dbraw/zinc/51/61/16/345516116.db2.gz	CAGXMEQEHNSTJP-ONNFQVAWSA-N	0	0	182.179	0.399	10	30		ACEERN
O=CCn1cc(F)ccc1=O	306651622	345518475	/nfs/dbraw/zinc/51/84/75/345518475.db2.gz	FXYINKVOSKILHU-UHFFFAOYSA-N	0	0	155.128	0.186	10	30		ACEERN
COC(=O)Cc1cc(F)nc(C#N)c1	306660857	345525522	/nfs/dbraw/zinc/52/55/22/345525522.db2.gz	QWRBWLUXLHLVQT-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C#CC(=O)N[C@@H]1CCO[C@@H]1C1CC1	306637552	345505649	/nfs/dbraw/zinc/50/56/49/345505649.db2.gz	BLPBAZFKTIYNCJ-PSASIEDQSA-N	0	0	179.219	0.303	10	30		ACEERN
CN(C)C(=O)N[C@@H]1CC[C@@H](C#N)C1	306676335	345538609	/nfs/dbraw/zinc/53/86/09/345538609.db2.gz	VWSLYGQJSLTRBT-HTQZYQBOSA-N	0	0	181.239	0.950	10	30		ACEERN
O=C(NO)c1cnoc1C1CC1	306678094	345540627	/nfs/dbraw/zinc/54/06/27/345540627.db2.gz	ADNPNEAJCQDDKI-UHFFFAOYSA-N	0	0	168.152	0.671	10	30		ACEERN
N#CCCN[C@@H]1CCSC1=O	306687650	345547956	/nfs/dbraw/zinc/54/79/56/345547956.db2.gz	HYPGTMMRNAUSQK-ZCFIWIBFSA-N	0	0	170.237	0.522	10	30		ACEERN
C#CCNc1nc(C)ncc1C#N	306696003	345552724	/nfs/dbraw/zinc/55/27/24/345552724.db2.gz	VYSVFIDSEYXCMB-UHFFFAOYSA-N	0	0	172.191	0.702	10	30		ACEERN
C#C[C@@H](C)Oc1ncc(F)c(N)n1	306702699	345557125	/nfs/dbraw/zinc/55/71/25/345557125.db2.gz	AFKVVWPTHHQMQZ-RXMQYKEDSA-N	0	0	181.170	0.598	10	30		ACEERN
CN(CC#N)C(=O)Nc1cn[nH]c1	306708420	345561766	/nfs/dbraw/zinc/56/17/66/345561766.db2.gz	NWFGVUNRPYLNGM-UHFFFAOYSA-N	0	0	179.183	0.397	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@H](O)C1	306710137	345563583	/nfs/dbraw/zinc/56/35/83/345563583.db2.gz	QMUCSWOXUYQMHP-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCC[C@@]1(O)CCOC[C@H]1OC	306710580	345563619	/nfs/dbraw/zinc/56/36/19/345563619.db2.gz	QXRNTXUKGMSVIU-NXEZZACHSA-N	0	0	184.235	0.566	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)N[C@H](C)C1=O	306695744	345552202	/nfs/dbraw/zinc/55/22/02/345552202.db2.gz	VMAZOVNYTPZASE-RNFRBKRXSA-N	0	0	180.207	0.339	10	30		ACEERN
CN1CCCN(C[C@@H]2CO2)C1=O	306751793	345591680	/nfs/dbraw/zinc/59/16/80/345591680.db2.gz	KLYSBVUXSZDJOO-SSDOTTSWSA-N	0	0	170.212	0.143	10	30		ACEERN
CC(C)(O)CN1CC[C@@](F)(C#N)C1	306763192	345599292	/nfs/dbraw/zinc/59/92/92/345599292.db2.gz	ULIUHTHTOKZSAZ-SECBINFHSA-N	0	0	186.230	0.695	10	30		ACEERN
C#C[C@H](C)N[S@@](=O)CCC	306811776	345630201	/nfs/dbraw/zinc/63/02/01/345630201.db2.gz	XQJUJIUBIVXKOV-XVKPBYJWSA-N	0	0	159.254	0.671	10	30		ACEERN
C[S@@](=O)NC(C)(C)C#N	306811939	345630980	/nfs/dbraw/zinc/63/09/80/345630980.db2.gz	XWTBKRUIXSDCFT-SECBINFHSA-N	0	0	146.215	0.172	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCC(=O)N[C@@H]1C	306830618	345644080	/nfs/dbraw/zinc/64/40/80/345644080.db2.gz	LOIDIUQBTMNFNT-PRJMDXOYSA-N	0	0	181.239	0.155	10	30		ACEERN
CNc1nc(C(=O)N(C)O)cs1	306832816	345645817	/nfs/dbraw/zinc/64/58/17/345645817.db2.gz	MZLQUTKMKOQLDO-UHFFFAOYSA-N	0	0	187.224	0.646	10	30		ACEERN
Cc1cocc1[C@](C)(O)C=O	306852677	345658658	/nfs/dbraw/zinc/65/86/58/345658658.db2.gz	SJGJSIRSEZDVBH-MRVPVSSYSA-N	0	0	154.165	0.994	10	30		ACEERN
N#CCNC(=O)c1ncncc1Cl	306853030	345658691	/nfs/dbraw/zinc/65/86/91/345658691.db2.gz	SNPQLXCGUBIFMU-UHFFFAOYSA-N	0	0	196.597	0.383	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H](F)C1	306860299	345663306	/nfs/dbraw/zinc/66/33/06/345663306.db2.gz	DQGKPFYCIAKNBJ-RQJHMYQMSA-N	0	0	155.172	0.626	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@H]1C#N	306860828	345663977	/nfs/dbraw/zinc/66/39/77/345663977.db2.gz	FHABMLZVHZBQBZ-SFYZADRCSA-N	0	0	162.192	0.428	10	30		ACEERN
CC1(O)CN(c2ccncc2C#N)C1	306842203	345650839	/nfs/dbraw/zinc/65/08/39/345650839.db2.gz	FRRKOLSJDWQREN-UHFFFAOYSA-N	0	0	189.218	0.524	10	30		ACEERN
CC#C[C@H](O)[C@H]1CCOC1	306886104	345682433	/nfs/dbraw/zinc/68/24/33/345682433.db2.gz	RZFBKSIYVGBPCP-YUMQZZPRSA-N	0	0	140.182	0.407	10	30		ACEERN
C=C[C@H](O)c1c[nH]nc1N	306892262	345688331	/nfs/dbraw/zinc/68/83/31/345688331.db2.gz	GXANKYFJODKANG-YFKPBYRVSA-N	0	0	139.158	0.211	10	30		ACEERN
CC1(C)OCC[C@@H]1NCC#N	306893673	345688903	/nfs/dbraw/zinc/68/89/03/345688903.db2.gz	IPBDWTZMKRGDRA-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
COC(=O)c1c(N)ccnc1C#N	306899530	345690977	/nfs/dbraw/zinc/69/09/77/345690977.db2.gz	JXBLHVNXBIZJHD-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
O=C(CS)NCc1cocn1	306899152	345690984	/nfs/dbraw/zinc/69/09/84/345690984.db2.gz	ZJUOOKCXGKLMLK-UHFFFAOYSA-N	0	0	172.209	0.221	10	30		ACEERN
CC[C@@](C)(O)CN1CC(C)(C#N)C1	306925191	345701976	/nfs/dbraw/zinc/70/19/76/345701976.db2.gz	LQXBTBUNANHGEV-SNVBAGLBSA-N	0	0	182.267	0.993	10	30		ACEERN
C=C(C)CN1C(=O)N[C@@H](C)C1=O	306929176	345703957	/nfs/dbraw/zinc/70/39/57/345703957.db2.gz	ARKRWAMTPNAJGP-LURJTMIESA-N	0	0	168.196	0.503	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CC[C@H](O)C1	306929567	345704007	/nfs/dbraw/zinc/70/40/07/345704007.db2.gz	AVLNXXFNDDNDAC-CSMHCCOUSA-N	0	0	182.223	0.176	10	30		ACEERN
N#Cc1ncc(O)cc1N	306938670	345708410	/nfs/dbraw/zinc/70/84/10/345708410.db2.gz	NDVUKWLHWGDMNV-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
C#CCOC(=O)Nc1n[nH]cc1C	306973011	345727104	/nfs/dbraw/zinc/72/71/04/345727104.db2.gz	VCHNLMGZZJZUMJ-UHFFFAOYSA-N	0	0	179.179	0.900	10	30		ACEERN
Cn1cc([C@H](C#N)NC2CC2)nn1	306977268	345730082	/nfs/dbraw/zinc/73/00/82/345730082.db2.gz	ANEONXZREZKLFG-ZETCQYMHSA-N	0	0	177.211	0.132	10	30		ACEERN
C#CCN[C@@]1(C#N)CC[C@H](C)NC1	306977512	345730790	/nfs/dbraw/zinc/73/07/90/345730790.db2.gz	ZJMZSVODQKXILG-VHSXEESVSA-N	0	0	177.251	0.243	10	30		ACEERN
C[C@]1(C(=O)C(C#N)C#N)C[C@H]1F	306990999	345738393	/nfs/dbraw/zinc/73/83/93/345738393.db2.gz	UQUMRDPAZXBJRJ-SVRRBLITSA-N	0	0	166.155	0.967	10	30		ACEERN
CNC(=S)N/N=C/c1ccn(C)c1	306993129	345739562	/nfs/dbraw/zinc/73/95/62/345739562.db2.gz	YHCRABPHZKRGQY-BJMVGYQFSA-N	0	0	196.279	0.453	10	30		ACEERN
N#C[C@@H](N)CN1CC2CCC1CC2	306960913	345720141	/nfs/dbraw/zinc/72/01/41/345720141.db2.gz	ZVDSQGGAIIXXCX-HWOCKDDLSA-N	0	0	179.267	0.712	10	30		ACEERN
CN/C(=[NH+]\C)SCC(=O)[O-]	306971289	345726423	/nfs/dbraw/zinc/72/64/23/345726423.db2.gz	RZPUISDISXMNNE-UHFFFAOYSA-N	0	0	162.214	0.009	10	30		ACEERN
C[C@@H]1C(=O)N(CC=O)[C@H](C)[C@@H]1C	307003184	345745329	/nfs/dbraw/zinc/74/53/29/345745329.db2.gz	DDFKXDDRTLWYGV-GJMOJQLCSA-N	0	0	169.224	0.688	10	30		ACEERN
C[C@@H]1C(=O)N(CC=O)[C@H](C)[C@H]1C	307003180	345745340	/nfs/dbraw/zinc/74/53/40/345745340.db2.gz	DDFKXDDRTLWYGV-BIIVOSGPSA-N	0	0	169.224	0.688	10	30		ACEERN
C[C@@H]1C(=O)N(CC=O)[C@@H](C)[C@H]1C	307003183	345745402	/nfs/dbraw/zinc/74/54/02/345745402.db2.gz	DDFKXDDRTLWYGV-FXQIFTODSA-N	0	0	169.224	0.688	10	30		ACEERN
COc1cnc(C#N)c(N)c1	307003634	345745921	/nfs/dbraw/zinc/74/59/21/345745921.db2.gz	IVEFGZLDODFMRJ-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
C[C@H](Nc1ccnc(C#N)n1)[C@@H](C)O	307004623	345746275	/nfs/dbraw/zinc/74/62/75/345746275.db2.gz	DSGVATTTXHVJAF-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
COc1cc(CC=O)sn1	307032923	345767223	/nfs/dbraw/zinc/76/72/23/345767223.db2.gz	QMAKBZRKSGJBHQ-UHFFFAOYSA-N	0	0	157.194	0.893	10	30		ACEERN
O=CCN1C(=O)C2CCC1CC2	307032952	345767429	/nfs/dbraw/zinc/76/74/29/345767429.db2.gz	QOQHVPNPPGUDFN-UHFFFAOYSA-N	0	0	167.208	0.586	10	30		ACEERN
C#CCN[C@@H](C#N)c1csnn1	307043442	345774157	/nfs/dbraw/zinc/77/41/57/345774157.db2.gz	DJCFIWCRSROEML-LURJTMIESA-N	0	0	178.220	0.326	10	30		ACEERN
N#C[C@]1(CO[C@H]2CCOC2)CCOC1	307054739	345781862	/nfs/dbraw/zinc/78/18/62/345781862.db2.gz	RQEZNBMUPWZNDX-VHSXEESVSA-N	0	0	197.234	0.722	10	30		ACEERN
O=c1sccn1CC[C@@H]1CO1	307059555	345785002	/nfs/dbraw/zinc/78/50/02/345785002.db2.gz	HRIDNDXKDIPDOI-ZCFIWIBFSA-N	0	0	171.221	0.699	10	30		ACEERN
C[C@@H](C#N)N1CCC(F)(F)[C@H](O)C1	307080766	345798829	/nfs/dbraw/zinc/79/88/29/345798829.db2.gz	IVTZGILISSJFFX-NKWVEPMBSA-N	0	0	190.193	0.600	10	30		ACEERN
COC(=O)c1cnc(N)cc1C#N	307106805	345813726	/nfs/dbraw/zinc/81/37/26/345813726.db2.gz	KHAVSIKTVAYLEF-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COC(=O)c1c(N)ccc(N)c1C#N	307111520	345816190	/nfs/dbraw/zinc/81/61/90/345816190.db2.gz	LJENAVVCEFACAT-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
Cc1nc(Cn2cc(C#N)cn2)no1	307112725	345816793	/nfs/dbraw/zinc/81/67/93/345816793.db2.gz	QHXRLICWMGSQES-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
C=CCC[C@H](O)C=O	307092448	345805879	/nfs/dbraw/zinc/80/58/79/345805879.db2.gz	BDNIGNBCHPUITD-LURJTMIESA-N	0	0	114.144	0.512	10	30		ACEERN
C=CCC[C@@H](O)C=O	307092449	345805895	/nfs/dbraw/zinc/80/58/95/345805895.db2.gz	BDNIGNBCHPUITD-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
N#CCCN1C[C@@H](O)CC(F)(F)C1	307095904	345807367	/nfs/dbraw/zinc/80/73/67/345807367.db2.gz	OZDFEPZZPIWDAB-ZETCQYMHSA-N	0	0	190.193	0.602	10	30		ACEERN
N#Cc1nccc([N+](=O)[O-])c1N	307096807	345807542	/nfs/dbraw/zinc/80/75/42/345807542.db2.gz	IQAWRYYGIUDIDJ-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@]1(N)C#N	307100218	345809906	/nfs/dbraw/zinc/80/99/06/345809906.db2.gz	XQWKOSBEORWQBQ-VQVTYTSYSA-N	0	0	140.186	0.405	10	30		ACEERN
O=C[C@H]1C[N@@H+]2CCC[C@H]2CO1	307105525	345812472	/nfs/dbraw/zinc/81/24/72/345812472.db2.gz	BVXGMCIGRHVPNF-JGVFFNPUSA-N	0	0	155.197	0.049	10	30		ACEERN
N#C/C(C=O)=N\C(=O)c1ccccc1	137951604	204020956	/nfs/dbraw/zinc/02/09/56/204020956.db2.gz	LMXPDRWSGUBEKL-FMIVXFBMSA-N	0	0	186.170	0.990	10	30		ACEERN
CC#CCN1CCO[C@H]([C@@H](C)O)C1	335640279	204021371	/nfs/dbraw/zinc/02/13/71/204021371.db2.gz	XDMWAKTUXKQOTM-ZJUUUORDSA-N	0	0	183.251	0.091	10	30		ACEERN
CC#CCN1CCO[C@H]([C@H](C)O)C1	335640277	204021434	/nfs/dbraw/zinc/02/14/34/204021434.db2.gz	XDMWAKTUXKQOTM-UWVGGRQHSA-N	0	0	183.251	0.091	10	30		ACEERN
CC#CCN1CCO[C@@H]([C@@H](C)O)C1	335640276	204021467	/nfs/dbraw/zinc/02/14/67/204021467.db2.gz	XDMWAKTUXKQOTM-NXEZZACHSA-N	0	0	183.251	0.091	10	30		ACEERN
CC#CCN1CCO[C@@H]([C@H](C)O)C1	335640278	204021491	/nfs/dbraw/zinc/02/14/91/204021491.db2.gz	XDMWAKTUXKQOTM-VHSXEESVSA-N	0	0	183.251	0.091	10	30		ACEERN
C#CC(=O)NCc1cnc(C)s1	307153435	345845852	/nfs/dbraw/zinc/84/58/52/345845852.db2.gz	BVOJSDZWJGFBOT-UHFFFAOYSA-N	0	0	180.232	0.701	10	30		ACEERN
C#C[C@@H](C)Nc1nc(C)nc(N)n1	307163434	345855609	/nfs/dbraw/zinc/85/56/09/345855609.db2.gz	IIEKMYCTMZRWSS-RXMQYKEDSA-N	0	0	177.211	0.196	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H]1OC	307167036	345859288	/nfs/dbraw/zinc/85/92/88/345859288.db2.gz	QMUYVKAOZVRRGR-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
COC(=O)c1ccnc(C#N)c1F	307167105	345859555	/nfs/dbraw/zinc/85/95/55/345859555.db2.gz	QSVBJQJMCHMICN-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
C[C@H](C#N)CNc1nccnc1N	307170318	345863084	/nfs/dbraw/zinc/86/30/84/345863084.db2.gz	GRIHMRUNDORXMT-ZCFIWIBFSA-N	0	0	177.211	0.630	10	30		ACEERN
N#Cc1cnnc(NC2(CO)CC2)c1	307176004	345866769	/nfs/dbraw/zinc/86/67/69/345866769.db2.gz	GPXZXHGUMXWYMS-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
O=c1ccc(F)cn1CCS	307177552	345867976	/nfs/dbraw/zinc/86/79/76/345867976.db2.gz	ICSQYYPNOJMNGA-UHFFFAOYSA-N	0	0	173.212	0.917	10	30		ACEERN
Cc1ccnn1CC[C@@H]1CO1	307184381	345873088	/nfs/dbraw/zinc/87/30/88/345873088.db2.gz	FGKPKSWYEKBDCO-MRVPVSSYSA-N	0	0	152.197	0.980	10	30		ACEERN
C#CC(=O)N[C@H]1CC=CCC1	307201337	345886199	/nfs/dbraw/zinc/88/61/99/345886199.db2.gz	CIYSVTXZNKYYNK-QMMMGPOBSA-N	0	0	149.193	0.845	10	30		ACEERN
CC(C)(C=O)[N@@H+]1CC[C@H](O)C1(C)C	307209398	345892582	/nfs/dbraw/zinc/89/25/82/345892582.db2.gz	KZNNNRYTNKSQHF-QMMMGPOBSA-N	0	0	185.267	0.809	10	30		ACEERN
N#CC1(C(=O)N2CCC2)CC1	307210235	345893423	/nfs/dbraw/zinc/89/34/23/345893423.db2.gz	METXYUXGQDNWFY-UHFFFAOYSA-N	0	0	150.181	0.522	10	30		ACEERN
C[C@H](CC#N)N[C@H]1C(=O)NCC[C@H]1C	307211748	345894520	/nfs/dbraw/zinc/89/45/20/345894520.db2.gz	UBRAAOUCXBMBFW-IWSPIJDZSA-N	0	0	195.266	0.403	10	30		ACEERN
N#CC1(CC(=O)N2CCC2)CC1	307217804	345898302	/nfs/dbraw/zinc/89/83/02/345898302.db2.gz	CLQQDNKQJAPUAV-UHFFFAOYSA-N	0	0	164.208	0.913	10	30		ACEERN
C[C@H]1CCN(C(=O)C/C(N)=N/O)[C@H]1C	307225185	345903603	/nfs/dbraw/zinc/90/36/03/345903603.db2.gz	CQDPRKSTFXJDRQ-BQBZGAKWSA-N	0	0	199.254	0.380	10	30		ACEERN
O=CCN1CCc2sccc2C1=O	307227373	345904798	/nfs/dbraw/zinc/90/47/98/345904798.db2.gz	DIYDTUBTHNWANB-UHFFFAOYSA-N	0	0	195.243	0.945	10	30		ACEERN
CC(C)n1cc([C@@H]2CO2)nn1	307236175	345912425	/nfs/dbraw/zinc/91/24/25/345912425.db2.gz	GYSLRWPAHKTZIK-ZETCQYMHSA-N	0	0	153.185	0.930	10	30		ACEERN
CNC(=O)N[C@@H]1CC[C@@H](C#N)C1	307218543	345899075	/nfs/dbraw/zinc/89/90/75/345899075.db2.gz	NHCMBJYTYYZKMV-RNFRBKRXSA-N	0	0	167.212	0.608	10	30		ACEERN
CC[C@@H]1NC[C@@H](C#N)O[C@H]1C	307243554	345917725	/nfs/dbraw/zinc/91/77/25/345917725.db2.gz	SYCHOAXHRNWTNM-RNJXMRFFSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1CCC[C@@]1(C#N)c1nnnn1C	307253910	345925621	/nfs/dbraw/zinc/92/56/21/345925621.db2.gz	WJPZEEALNYSOLN-APPZFPTMSA-N	0	0	191.238	0.791	10	30		ACEERN
C#CCOC(=O)N1CCC[C@@H](O)[C@@H]1C	307255487	345927436	/nfs/dbraw/zinc/92/74/36/345927436.db2.gz	ZKAKRDXMRFPELO-DTWKUNHWSA-N	0	0	197.234	0.601	10	30		ACEERN
CN[C@]1(C#N)C[C@@H](C)O[C@@H]1C	307255770	345927439	/nfs/dbraw/zinc/92/74/39/345927439.db2.gz	ZVDYZPAXSCKVIC-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCOC(=O)N1CCC[C@H](O)[C@@H]1C	307255488	345927452	/nfs/dbraw/zinc/92/74/52/345927452.db2.gz	ZKAKRDXMRFPELO-IUCAKERBSA-N	0	0	197.234	0.601	10	30		ACEERN
CN[C@]1(C#N)C[C@@H](C)O[C@H]1C	307255768	345927458	/nfs/dbraw/zinc/92/74/58/345927458.db2.gz	ZVDYZPAXSCKVIC-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
CN[C@]1(C#N)C[C@H](C)O[C@H]1C	307255769	345927468	/nfs/dbraw/zinc/92/74/68/345927468.db2.gz	ZVDYZPAXSCKVIC-FXQIFTODSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCOC(=O)N1CCC[C@@H](O)[C@H]1C	307255489	345927479	/nfs/dbraw/zinc/92/74/79/345927479.db2.gz	ZKAKRDXMRFPELO-RKDXNWHRSA-N	0	0	197.234	0.601	10	30		ACEERN
COc1ccncc1[C@H](O)C=O	307265067	345934445	/nfs/dbraw/zinc/93/44/45/345934445.db2.gz	XRIZXMOTHOUWKX-SSDOTTSWSA-N	0	0	167.164	0.323	10	30		ACEERN
N#Cc1cnc(N2CCCCN2)cn1	307272103	345939148	/nfs/dbraw/zinc/93/91/48/345939148.db2.gz	IWCCKVHIPKBIPZ-UHFFFAOYSA-N	0	0	189.222	0.453	10	30		ACEERN
Cn1ccc([C@H]2CC(=O)C=CO2)n1	307274015	345940569	/nfs/dbraw/zinc/94/05/69/345940569.db2.gz	XXFZNQWBRIFWHD-SECBINFHSA-N	0	0	178.191	0.964	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCO[C@H]1C	307285842	345947567	/nfs/dbraw/zinc/94/75/67/345947567.db2.gz	PIKBXMVGVQJUEJ-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@@H](C#N)NC(=O)CC1(C#N)CC1	307289654	345949789	/nfs/dbraw/zinc/94/97/89/345949789.db2.gz	ZDQVMKVCPIITIK-ZETCQYMHSA-N	0	0	177.207	0.709	10	30		ACEERN
NN=C1CCCc2[nH]c(=O)ccc21	307302271	345957252	/nfs/dbraw/zinc/95/72/52/345957252.db2.gz	VDRHOUJHOTVEEY-WQLSENKSSA-N	0	0	177.207	0.786	10	30		ACEERN
C#CC(=O)NCc1ncccc1O	307309349	345961741	/nfs/dbraw/zinc/96/17/41/345961741.db2.gz	FGWYPHGUHBAYAW-UHFFFAOYSA-N	0	0	176.175	0.037	10	30		ACEERN
C#CCNC(=O)c1ccnc(C)n1	307308977	345961757	/nfs/dbraw/zinc/96/17/57/345961757.db2.gz	DNIUZOALAZOHQI-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
COC(=O)c1cc(C#N)cc(N)n1	307297363	345954217	/nfs/dbraw/zinc/95/42/17/345954217.db2.gz	UCLDJZOTFQITPP-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#C[C@@]1(Cc2ncccn2)CCCN1	307311992	345963716	/nfs/dbraw/zinc/96/37/16/345963716.db2.gz	RJISIOAYGXCURF-JTQLQIEISA-N	0	0	188.234	0.665	10	30		ACEERN
CC#CC(=O)NCc1cncn1C	307312933	345964468	/nfs/dbraw/zinc/96/44/68/345964468.db2.gz	GWNJPTIBOYHESZ-UHFFFAOYSA-N	0	0	177.207	0.060	10	30		ACEERN
C#CCNC(=O)C(C)(C)F	307311037	345963030	/nfs/dbraw/zinc/96/30/30/345963030.db2.gz	BUSGERHPELIAPL-UHFFFAOYSA-N	0	0	143.161	0.484	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CSC(=O)C1	307311246	345963051	/nfs/dbraw/zinc/96/30/51/345963051.db2.gz	IXNGYVBXQZTGBZ-RITPCOANSA-N	0	0	198.247	0.294	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CSC(=O)C1	307311242	345963080	/nfs/dbraw/zinc/96/30/80/345963080.db2.gz	IXNGYVBXQZTGBZ-PHDIDXHHSA-N	0	0	198.247	0.294	10	30		ACEERN
COC(=O)c1cc(N)c(C#N)cn1	307328804	345974322	/nfs/dbraw/zinc/97/43/22/345974322.db2.gz	KQSYPRYUZACWFO-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#Cc1c[nH]nc1NCC1OCCO1	307362682	345995667	/nfs/dbraw/zinc/99/56/67/345995667.db2.gz	GOVWRHWMAWINRN-UHFFFAOYSA-N	0	0	194.194	0.066	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[NH+]1CC=CC1	307365983	345997454	/nfs/dbraw/zinc/99/74/54/345997454.db2.gz	LRPVBVXZMPUOER-ZETCQYMHSA-N	0	0	153.181	0.497	10	30		ACEERN
C=CCNc1cc(C#N)cnn1	307368341	345998875	/nfs/dbraw/zinc/99/88/75/345998875.db2.gz	NNTQSQFIADTXSY-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
C[C@H]1CCO[C@H](C(=O)NCC#N)C1	307352160	345988809	/nfs/dbraw/zinc/98/88/09/345988809.db2.gz	BTMREJMQDFILRN-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
CN(CC#N)C[C@@H]1CCC[C@@H](O)C1	307386299	346009126	/nfs/dbraw/zinc/00/91/26/346009126.db2.gz	APAHEVJNMWFGHO-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C#CCn1cc(CNC(C)=O)cn1	307387315	346010185	/nfs/dbraw/zinc/01/01/85/346010185.db2.gz	CLFBWCKRDXPPOV-UHFFFAOYSA-N	0	0	177.207	0.152	10	30		ACEERN
CC(=O)/C(C)=C/c1cnnn1C	307390187	346011673	/nfs/dbraw/zinc/01/16/73/346011673.db2.gz	RSRNYQGLYCBBAM-GQCTYLIASA-N	0	0	165.196	0.807	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H](CO)C1	307390663	346011678	/nfs/dbraw/zinc/01/16/78/346011678.db2.gz	TXAXUSHNAVGMDE-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](O)C(C)(F)F	307389938	346011696	/nfs/dbraw/zinc/01/16/96/346011696.db2.gz	AHRVUJINULXQFN-BYPYZUCNSA-N	0	0	120.098	0.636	10	30		ACEERN
N#CC1(CC(=O)N2CC(F)C2)CC1	307389918	346011730	/nfs/dbraw/zinc/01/17/30/346011730.db2.gz	AGIHIUSFERLVSU-UHFFFAOYSA-N	0	0	182.198	0.861	10	30		ACEERN
C#CCON=c1ccc(C#N)c[nH]1	307417633	346030485	/nfs/dbraw/zinc/03/04/85/346030485.db2.gz	WNZRPFQJOWPDOD-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
CC(C)[C@H](C)N1CCNC[C@@H]1C#N	307438195	346040113	/nfs/dbraw/zinc/04/01/13/346040113.db2.gz	RJXVFGATRLXKEF-UWVGGRQHSA-N	0	0	181.283	0.828	10	30		ACEERN
C#C[C@H](C)N(C)Cc1nonc1C	307405439	346022377	/nfs/dbraw/zinc/02/23/77/346022377.db2.gz	FALVPIWYGXUQRU-ZETCQYMHSA-N	0	0	179.223	0.832	10	30		ACEERN
CO/N=C(/C)c1ncc[nH]1	307442537	346042780	/nfs/dbraw/zinc/04/27/80/346042780.db2.gz	AUJJPZSAHQYCLJ-UITAMQMPSA-N	0	0	139.158	0.780	10	30		ACEERN
Cn1ncc([C@H](C#N)N2CCCC2)n1	307442803	346043082	/nfs/dbraw/zinc/04/30/82/346043082.db2.gz	NYEMFLARQPXFNW-VIFPVBQESA-N	0	0	191.238	0.476	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CSC(=O)C1	307463081	346055421	/nfs/dbraw/zinc/05/54/21/346055421.db2.gz	GMNJLFMGSJJGCC-RQJHMYQMSA-N	0	0	197.259	0.404	10	30		ACEERN
COC(=O)c1cnc(C#N)c(N)c1	307468076	346058823	/nfs/dbraw/zinc/05/88/23/346058823.db2.gz	QMQQRYVLBSEHAR-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C#CCCNC(=O)Nc1ccon1	307440807	346041873	/nfs/dbraw/zinc/04/18/73/346041873.db2.gz	ZCAPELYBKDKSOL-UHFFFAOYSA-N	0	0	179.179	0.819	10	30		ACEERN
Cc1noc(C(=O)N[C@@H](C)C#N)n1	307468624	346058990	/nfs/dbraw/zinc/05/89/90/346058990.db2.gz	MLKPQKDOFJMAOG-BYPYZUCNSA-N	0	0	180.167	0.020	10	30		ACEERN
N#CC1(c2cncc3nnnn23)CC1	307492403	346072480	/nfs/dbraw/zinc/07/24/80/346072480.db2.gz	GYVDUCFBAHKINQ-UHFFFAOYSA-N	0	0	186.178	0.074	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCCOC1	307497364	346075278	/nfs/dbraw/zinc/07/52/78/346075278.db2.gz	JNWVPHGLPCDZIQ-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
COC(=O)Cc1c(C#N)ccnc1F	307503306	346078287	/nfs/dbraw/zinc/07/82/87/346078287.db2.gz	JPZNMJKTWJIVBD-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#C[C@H]1OCCC[C@@H]1NCC(F)F	307489156	346070533	/nfs/dbraw/zinc/07/05/33/346070533.db2.gz	OPHAEEYOZNTBAN-NKWVEPMBSA-N	0	0	190.193	0.912	10	30		ACEERN
N#C[C@@H]1OCCC[C@@H]1NCC(F)F	307489134	346070535	/nfs/dbraw/zinc/07/05/35/346070535.db2.gz	OPHAEEYOZNTBAN-BQBZGAKWSA-N	0	0	190.193	0.912	10	30		ACEERN
O=C(C=CO)[C@H]1CCCO1	307488704	346070548	/nfs/dbraw/zinc/07/05/48/346070548.db2.gz	DNXRBLNPRBNLJH-KGGZQZJCSA-N	0	0	142.154	0.806	10	30		ACEERN
O=C(C=CO)[C@@H]1CCCO1	307488705	346070550	/nfs/dbraw/zinc/07/05/50/346070550.db2.gz	DNXRBLNPRBNLJH-SDLBARTOSA-N	0	0	142.154	0.806	10	30		ACEERN
C[C@H](NC(=O)C1(C)CC1)/C(N)=N/O	307488685	346070617	/nfs/dbraw/zinc/07/06/17/346070617.db2.gz	DMGTZYYVQWGQEZ-YFKPBYRVSA-N	0	0	185.227	0.038	10	30		ACEERN
CC(C)n1cc([C@H](O)CC#N)nn1	307490305	346071190	/nfs/dbraw/zinc/07/11/90/346071190.db2.gz	PDLPDDMXUDITPJ-MRVPVSSYSA-N	0	0	180.211	0.806	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@H]2C[C@H]2C1	307510945	346083067	/nfs/dbraw/zinc/08/30/67/346083067.db2.gz	BXAVZGPEVWVYSK-LYFYHCNISA-N	0	0	171.265	0.783	10	30		ACEERN
C[C@@H](C#N)C(=O)NC(C)(C)[C@H](C)O	307511340	346083158	/nfs/dbraw/zinc/08/31/58/346083158.db2.gz	LKGRAXLMVMFYFA-BQBZGAKWSA-N	0	0	184.239	0.422	10	30		ACEERN
CN(C)C=[NH+]C1=NC(=O)CC(=O)[N-]1	307515040	346085225	/nfs/dbraw/zinc/08/52/25/346085225.db2.gz	TYQYBPMSCWVJQH-XBXARRHUSA-N	0	0	182.183	0.109	10	30		ACEERN
C#C[C@H](C)Oc1cc(C#N)ncn1	307517392	346086855	/nfs/dbraw/zinc/08/68/55/346086855.db2.gz	IZFPXLMMPRWVHU-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
CC[C@H](C#N)N1CCCNC1=O	307527986	346093366	/nfs/dbraw/zinc/09/33/66/346093366.db2.gz	SKWAVSRBXZZNRE-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
N#C[C@H]1CN(CC2(F)CC2)CCO1	307519549	346088177	/nfs/dbraw/zinc/08/81/77/346088177.db2.gz	NHRHWDFYWRTQQJ-QMMMGPOBSA-N	0	0	184.214	0.713	10	30		ACEERN
CC(=O)[C@@](C)(C#N)Cc1cnn(C)n1	307540105	346100435	/nfs/dbraw/zinc/10/04/35/346100435.db2.gz	VJEUSMRBHPSGIW-SECBINFHSA-N	0	0	192.222	0.476	10	30		ACEERN
COC(=O)[C@@H]1C[C@H](F)CN1CC#N	307541313	346101234	/nfs/dbraw/zinc/10/12/34/346101234.db2.gz	AUGBJANPKSIFEM-BQBZGAKWSA-N	0	0	186.186	0.095	10	30		ACEERN
CC1(C)[C@H]2C[N@H+](CC=O)C[C@H]21	307551891	346108465	/nfs/dbraw/zinc/10/84/65/346108465.db2.gz	UDSORWYCXSPZSN-OCAPTIKFSA-N	0	0	153.225	0.773	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@H]2C[C@H]2C1	307558776	346112313	/nfs/dbraw/zinc/11/23/13/346112313.db2.gz	DWWGURJJAWVSIV-PRJMDXOYSA-N	0	0	164.208	0.624	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1ncccn1	307570652	346119515	/nfs/dbraw/zinc/11/95/15/346119515.db2.gz	CREZWPLFPOUMIB-SECBINFHSA-N	0	0	175.191	0.847	10	30		ACEERN
CN(O)C(=O)c1cncc(Cl)n1	307575177	346123352	/nfs/dbraw/zinc/12/33/52/346123352.db2.gz	JKLLJBOZQXMDGV-UHFFFAOYSA-N	0	0	187.586	0.591	10	30		ACEERN
COC[C@@H]1CC[C@@](C)(C=O)O1	307575886	346123916	/nfs/dbraw/zinc/12/39/16/346123916.db2.gz	LEKADRZBAOZVAN-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
Cn1cnc([C@](C)(O)CC=O)c1	307575858	346123920	/nfs/dbraw/zinc/12/39/20/346123920.db2.gz	JODDEFWDVGCLFX-MRVPVSSYSA-N	0	0	168.196	0.217	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@]1(C)CO	307581791	346127287	/nfs/dbraw/zinc/12/72/87/346127287.db2.gz	SGSDMAFSSMZHRM-SCZZXKLOSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@]1(C)CO	307581792	346127310	/nfs/dbraw/zinc/12/73/10/346127310.db2.gz	SGSDMAFSSMZHRM-WCBMZHEXSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@H]1CC[N@@H+](C(C)(C)C=O)C[C@@H]1O	307594506	346135257	/nfs/dbraw/zinc/13/52/57/346135257.db2.gz	ITONXEIRDVWSGQ-IUCAKERBSA-N	0	0	185.267	0.667	10	30		ACEERN
C[C@@H]1CC[N@@H+](C(C)(C)C=O)C[C@@H]1O	307594502	346135262	/nfs/dbraw/zinc/13/52/62/346135262.db2.gz	ITONXEIRDVWSGQ-BDAKNGLRSA-N	0	0	185.267	0.667	10	30		ACEERN
C[C@@H]1CCC[C@]1(C#N)[C@@H](O)C=O	307594308	346135268	/nfs/dbraw/zinc/13/52/68/346135268.db2.gz	KABOWMPTTGHLEK-HRDYMLBCSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@@H]1CCC[C@@]1(C#N)[C@@H](O)C=O	307594312	346135269	/nfs/dbraw/zinc/13/52/69/346135269.db2.gz	KABOWMPTTGHLEK-VGMNWLOBSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@@H]1CC[N@@H+](C(C)(C)C=O)C[C@H]1O	307594508	346135271	/nfs/dbraw/zinc/13/52/71/346135271.db2.gz	ITONXEIRDVWSGQ-RKDXNWHRSA-N	0	0	185.267	0.667	10	30		ACEERN
C[C@@H]1CCC[C@@]1(C#N)[C@H](O)C=O	307594306	346135282	/nfs/dbraw/zinc/13/52/82/346135282.db2.gz	KABOWMPTTGHLEK-HLTSFMKQSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@H](C#N)N[C@H](C)[C@@H](C)O	307597409	346137381	/nfs/dbraw/zinc/13/73/81/346137381.db2.gz	NQIFEFOIESDSJP-FSDSQADBSA-N	0	0	142.202	0.257	10	30		ACEERN
Cc1cc(CN(C)CC#N)ncn1	307599450	346138701	/nfs/dbraw/zinc/13/87/01/346138701.db2.gz	QCLHIYQBYFRMHD-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
CC#CC(=O)N[C@@]1(C#N)CC1(C)C	307606962	346143593	/nfs/dbraw/zinc/14/35/93/346143593.db2.gz	DVTIZQAIBUDYSB-SNVBAGLBSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CCOC[C@@H]1COC(C)(C)O1	5425696	207350783	/nfs/dbraw/zinc/35/07/83/207350783.db2.gz	YIHVCVPUPCJWLF-MRVPVSSYSA-N	0	0	170.208	0.788	10	30		ACEERN
[O-][N+](O)=Cc1ccccn1	5390534	207351342	/nfs/dbraw/zinc/35/13/42/207351342.db2.gz	GXNCCHANJOVADD-UHFFFAOYSA-N	0	0	138.126	0.400	10	30		ACEERN
CC(=O)OCCC=O	5437850	207351529	/nfs/dbraw/zinc/35/15/29/207351529.db2.gz	PRSPLAWXBFRHKV-UHFFFAOYSA-N	0	0	116.116	0.139	10	30		ACEERN
C#CCOCC(=O)OCC	26515382	207351986	/nfs/dbraw/zinc/35/19/86/207351986.db2.gz	SKFAEXSXEBYUSS-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCC[C@H]1O	52010024	207353077	/nfs/dbraw/zinc/35/30/77/207353077.db2.gz	ZGCJWNYYMKLVNC-JGVFFNPUSA-N	0	0	182.223	0.320	10	30		ACEERN
C=CC(=O)/C=C/C(C)=O	100048491	207354736	/nfs/dbraw/zinc/35/47/36/207354736.db2.gz	LIWHUYKZGKQPCV-SNAWJCMRSA-N	0	0	124.139	0.887	10	30		ACEERN
C#C[C@@](C)(CC)n1cn[nH]c1=O	307626173	346155290	/nfs/dbraw/zinc/15/52/90/346155290.db2.gz	KBUGGGSDEOXLHU-QMMMGPOBSA-N	0	0	165.196	0.330	10	30		ACEERN
C#CCNC(=O)C1=COCC1	307640803	346163273	/nfs/dbraw/zinc/16/32/73/346163273.db2.gz	HPIIBPMRSGRIJZ-UHFFFAOYSA-N	0	0	151.165	0.040	10	30		ACEERN
C#CCON=c1ccn2nccc2[nH]1	307613829	346147627	/nfs/dbraw/zinc/14/76/27/346147627.db2.gz	NEZBUSJTLURPIS-UHFFFAOYSA-N	0	0	188.190	0.706	10	30		ACEERN
N#Cc1cc(F)ccc1NC(N)=NN	307615789	346149173	/nfs/dbraw/zinc/14/91/73/346149173.db2.gz	RBVNLOFUHBGGPW-UHFFFAOYSA-N	0	0	193.185	0.298	10	30		ACEERN
CO[C@@]1(C=O)COCC1(C)C	307620983	346152273	/nfs/dbraw/zinc/15/22/73/346152273.db2.gz	BJSLXFIWZKGBNA-QMMMGPOBSA-N	0	0	158.197	0.627	10	30		ACEERN
C[C@@H]1CSC[C@]1(C#N)NCCO	307621907	346152869	/nfs/dbraw/zinc/15/28/69/346152869.db2.gz	CEIBHJFRBLYDOB-SFYZADRCSA-N	0	0	186.280	0.214	10	30		ACEERN
C[C@H]1CSC[C@]1(C#N)NCCO	307621912	346152876	/nfs/dbraw/zinc/15/28/76/346152876.db2.gz	CEIBHJFRBLYDOB-YUMQZZPRSA-N	0	0	186.280	0.214	10	30		ACEERN
C[C@H]1CSC[C@@]1(C#N)NCCO	307621903	346152878	/nfs/dbraw/zinc/15/28/78/346152878.db2.gz	CEIBHJFRBLYDOB-JGVFFNPUSA-N	0	0	186.280	0.214	10	30		ACEERN
Cc1[nH]nc(NCCC#N)c1C#N	307658272	346168669	/nfs/dbraw/zinc/16/86/69/346168669.db2.gz	CDASJEHWPDCLFN-UHFFFAOYSA-N	0	0	175.195	0.915	10	30		ACEERN
C=C[C@H](NN)[C@]1(C)C[C@@H]1F	307661117	346170246	/nfs/dbraw/zinc/17/02/46/346170246.db2.gz	GCXAROVAXHITGT-LYFYHCNISA-N	0	0	144.193	0.752	10	30		ACEERN
C[C@@H]1SCC[C@H]1NC(=O)CS	307662021	346170859	/nfs/dbraw/zinc/17/08/59/346170859.db2.gz	WWEOVGRUMCBZQV-NTSWFWBYSA-N	0	0	191.321	0.926	10	30		ACEERN
CO[C@@H](C=O)c1cnn(C)c1	307662408	346170888	/nfs/dbraw/zinc/17/08/88/346170888.db2.gz	YCJLKGHAVVOIRI-ZETCQYMHSA-N	0	0	154.169	0.307	10	30		ACEERN
N#Cc1cnn(Cc2ncon2)c1	307667934	346173280	/nfs/dbraw/zinc/17/32/80/346173280.db2.gz	INHJRNJNLAHQJR-UHFFFAOYSA-N	0	0	175.151	0.186	10	30		ACEERN
N#Cc1ccc(N2C[C@@H](O)CO2)cc1	307668608	346173332	/nfs/dbraw/zinc/17/33/32/346173332.db2.gz	QMFPOZZKYRBYKA-SNVBAGLBSA-N	0	0	190.202	0.671	10	30		ACEERN
C[C@@H](O)C(=O)N[C@H]1CC[C@H](C#N)C1	307680621	346179402	/nfs/dbraw/zinc/17/94/02/346179402.db2.gz	OSMOCOTYVXHZDO-CSMHCCOUSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCN(CC#CC)C(N)=O	307688276	346184273	/nfs/dbraw/zinc/18/42/73/346184273.db2.gz	GQANJCHNZHFXQZ-UHFFFAOYSA-N	0	0	150.181	0.024	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@H]1C	307691366	346186623	/nfs/dbraw/zinc/18/66/23/346186623.db2.gz	IVESWEGYZFKZQH-RQJHMYQMSA-N	0	0	152.197	0.327	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H]1C	307691362	346186677	/nfs/dbraw/zinc/18/66/77/346186677.db2.gz	IVESWEGYZFKZQH-BQBZGAKWSA-N	0	0	152.197	0.327	10	30		ACEERN
O=C[C@@H]1CC[C@@H](c2ccncn2)O1	307692457	346187092	/nfs/dbraw/zinc/18/70/92/346187092.db2.gz	ROMMWLUVRONFDQ-CBAPKCEASA-N	0	0	178.191	0.896	10	30		ACEERN
CC(C)=CC(=O)c1cnn(C)n1	307701807	346193172	/nfs/dbraw/zinc/19/31/72/346193172.db2.gz	OCQNCUZXAWUWKV-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
Cc1ccnc([C@@]2(C#N)CCOC2)n1	307683672	346181518	/nfs/dbraw/zinc/18/15/18/346181518.db2.gz	UUGGDZLYLGXZLK-SNVBAGLBSA-N	0	0	189.218	0.967	10	30		ACEERN
C#CCNC(=O)Nc1c[nH]nc1C	307710209	346196923	/nfs/dbraw/zinc/19/69/23/346196923.db2.gz	OUGOMKYTYPMCBR-UHFFFAOYSA-N	0	0	178.195	0.473	10	30		ACEERN
C#C[C@@H](NC(C)=O)[C@@H]1CCCO1	307714550	346199357	/nfs/dbraw/zinc/19/93/57/346199357.db2.gz	DPUMCBLTLNVILD-BDAKNGLRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)c1cncnc1C	307718490	346200810	/nfs/dbraw/zinc/20/08/10/346200810.db2.gz	LJGQPVXUDACLNL-UHFFFAOYSA-N	0	0	146.149	0.601	10	30		ACEERN
N#C[C@]1(NC(=O)C(F)F)CCOC1	307718002	346200862	/nfs/dbraw/zinc/20/08/62/346200862.db2.gz	KPWFCSWCKXPTFX-SSDOTTSWSA-N	0	0	190.149	0.050	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@H]1CCCO1	307725038	346204460	/nfs/dbraw/zinc/20/44/60/346204460.db2.gz	BIZWROHDXPVKSC-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCNC(=O)N1CCCC(=C)C1	307726557	346205174	/nfs/dbraw/zinc/20/51/74/346205174.db2.gz	CFBMIWHDFFRJPS-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
Nc1n[nH]cc1C(=O)C1=COCC1	307706535	346194628	/nfs/dbraw/zinc/19/46/28/346194628.db2.gz	XNXBKGIGAKPLCQ-UHFFFAOYSA-N	0	0	179.179	0.479	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@H]1C	307748029	346217830	/nfs/dbraw/zinc/21/78/30/346217830.db2.gz	AMUSBZQMRXUNLM-SFYZADRCSA-N	0	0	166.224	0.717	10	30		ACEERN
c1nc(N=NC2CCSC2)n[nH]1	307963160	346242562	/nfs/dbraw/zinc/24/25/62/346242562.db2.gz	OAZWKDKYEFSFJV-UHFFFAOYSA-N	0	0	183.240	0.710	10	30		ACEERN
CC(C)(C)NC(=S)NN=CC#N	307963693	346243096	/nfs/dbraw/zinc/24/30/96/346243096.db2.gz	ZKZOCPMCLBJZEP-UHFFFAOYSA-N	0	0	184.268	0.758	10	30		ACEERN
CCNC(=O)NCC1(CC#N)CC1	308172876	346266066	/nfs/dbraw/zinc/26/60/66/346266066.db2.gz	BYUNDFRZEILXBA-UHFFFAOYSA-N	0	0	181.239	0.999	10	30		ACEERN
C=C[C@H](CO)NC(=O)CCC(F)F	308193925	346268169	/nfs/dbraw/zinc/26/81/69/346268169.db2.gz	QNUQBVYDVFJJES-ZCFIWIBFSA-N	0	0	193.193	0.695	10	30		ACEERN
COC[C@H](C#N)N[C@@H](C)[C@H](C)OC	308279324	346280178	/nfs/dbraw/zinc/28/01/78/346280178.db2.gz	XBJGMVABPIRAKM-CIUDSAMLSA-N	0	0	186.255	0.538	10	30		ACEERN
C=CCOCC(=O)N(C)CCOC	308284831	346281496	/nfs/dbraw/zinc/28/14/96/346281496.db2.gz	BIOQMCWYIQGJNH-UHFFFAOYSA-N	0	0	187.239	0.294	10	30		ACEERN
C[C@@H]1COC(=O)C1=NOCC(F)F	308286457	346282049	/nfs/dbraw/zinc/28/20/49/346282049.db2.gz	DUHZMBYCDJKEJE-SCSAIBSYSA-N	0	0	193.149	0.817	10	30		ACEERN
C#CC[N@@H+](C)[C@H](CO)CC(=C)C	308109080	346256448	/nfs/dbraw/zinc/25/64/48/346256448.db2.gz	JDRPJRWWRKSRRI-JTQLQIEISA-N	0	0	167.252	0.879	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)N[C@H](C)C#N	308293783	346283331	/nfs/dbraw/zinc/28/33/31/346283331.db2.gz	IYXLHXNTRXUWJC-RNJXMRFFSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@H](CC#N)NC(=O)Cn1ccnc1	308658226	346317748	/nfs/dbraw/zinc/31/77/48/346317748.db2.gz	OLTBSYDOTCSBMQ-MRVPVSSYSA-N	0	0	192.222	0.301	10	30		ACEERN
CSCC(=O)NCC1(C#N)CC1	379333382	346501285	/nfs/dbraw/zinc/50/12/85/346501285.db2.gz	MGMRODSJIIIUSQ-UHFFFAOYSA-N	0	0	184.264	0.769	10	30		ACEERN
O=C1CN(N=CC2(F)CC2)C(=O)N1	379377739	346510177	/nfs/dbraw/zinc/51/01/77/346510177.db2.gz	YRUXTTIDVWBCPW-UHFFFAOYSA-N	0	0	185.158	0.026	10	30		ACEERN
C=CCNC(=O)NCC1(C)COC1	379380754	346510792	/nfs/dbraw/zinc/51/07/92/346510792.db2.gz	FQFUNARLOYBQRV-UHFFFAOYSA-N	0	0	184.239	0.508	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@H](C)C#N	379415341	346522302	/nfs/dbraw/zinc/52/23/02/346522302.db2.gz	PTVVBXTXUJTNEP-VXNVDRBHSA-N	0	0	182.223	0.342	10	30		ACEERN
C=CCNC(=O)NC[C@H]1CCC[C@H]1O	382299081	346534239	/nfs/dbraw/zinc/53/42/39/346534239.db2.gz	MVGKUKHXJADOBF-RKDXNWHRSA-N	0	0	198.266	0.633	10	30		ACEERN
CON=Cc1c(C)nn(C)c1N	382343265	346534964	/nfs/dbraw/zinc/53/49/64/346534964.db2.gz	CYGIQKCVFYKCTC-UHFFFAOYSA-N	0	0	168.200	0.291	10	30		ACEERN
CON=Cc1nc[nH]c1C	382545217	346535854	/nfs/dbraw/zinc/53/58/54/346535854.db2.gz	CQWFZJUXNKVGSH-UHFFFAOYSA-N	0	0	139.158	0.698	10	30		ACEERN
N#CCCOCCn1ccnc1C#N	385250181	346543681	/nfs/dbraw/zinc/54/36/81/346543681.db2.gz	RZWHKTXHEMZMHV-UHFFFAOYSA-N	0	0	190.206	0.685	10	30		ACEERN
C=CCCOCC(=O)N[C@H](C)C#N	388315066	346549689	/nfs/dbraw/zinc/54/96/89/346549689.db2.gz	ULVBEWUIHAKJSC-MRVPVSSYSA-N	0	0	182.223	0.607	10	30		ACEERN
CCO[C@@H]1C[C@H]1C(=O)N(C)CC#N	388579487	346558801	/nfs/dbraw/zinc/55/88/01/346558801.db2.gz	AWUKAQDYMGYEQT-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C=CCNC(=O)N(CC)CCCO	388823906	346567834	/nfs/dbraw/zinc/56/78/34/346567834.db2.gz	UTWYUTOHIMXGEV-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
CCO[C@H](CC)C(=O)N(C)CC#N	388858866	346568691	/nfs/dbraw/zinc/56/86/91/346568691.db2.gz	DIWKRIKDWKZYJU-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CCN(CC#N)C(=O)C[C@H]1CCOC1	401304753	346603797	/nfs/dbraw/zinc/60/37/97/346603797.db2.gz	BIIMBXNVCFXYBF-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)CC=O)CO1	401346506	346603798	/nfs/dbraw/zinc/60/37/98/346603798.db2.gz	CRLLMKCEYIHANS-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1C[C@@](N)(C#N)CO1	401364009	346604563	/nfs/dbraw/zinc/60/45/63/346604563.db2.gz	DELAFAASMMCNDQ-NTSWFWBYSA-N	0	0	126.159	0.016	10	30		ACEERN
C[C@@H]1CNC[C@](C#N)(NC2CC2)C1	401673414	346614897	/nfs/dbraw/zinc/61/48/97/346614897.db2.gz	MVHHZHGODOKPPH-WPRPVWTQSA-N	0	0	179.267	0.630	10	30		ACEERN
C[C@@H]1C[C@](O)(CCC=O)CO1	401925860	346624381	/nfs/dbraw/zinc/62/43/81/346624381.db2.gz	LNQORXNMSJMJOV-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@H]1C[C@@](O)(CCC=O)CO1	401925865	346624385	/nfs/dbraw/zinc/62/43/85/346624385.db2.gz	LNQORXNMSJMJOV-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@H]1C[C@](O)(CCC=O)CO1	401925862	346624390	/nfs/dbraw/zinc/62/43/90/346624390.db2.gz	LNQORXNMSJMJOV-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
CC[C@@](C)(O)C#Cc1c[nH]cn1	401918746	346624397	/nfs/dbraw/zinc/62/43/97/346624397.db2.gz	YSEJWHUOADRZQC-SECBINFHSA-N	0	0	164.208	0.922	10	30		ACEERN
C=CCNC(=O)N(C)Cc1cc[nH]n1	399995971	346599985	/nfs/dbraw/zinc/59/99/85/346599985.db2.gz	JUSFLOSTRPGKAD-UHFFFAOYSA-N	0	0	194.238	0.737	10	30		ACEERN
O=CC[C@@H](O)c1ccns1	404429418	346642606	/nfs/dbraw/zinc/64/26/06/346642606.db2.gz	HHQBHTQXWPGKDW-RXMQYKEDSA-N	0	0	157.194	0.766	10	30		ACEERN
Cc1cc(C(N)=NO)sn1	404444592	346643030	/nfs/dbraw/zinc/64/30/30/346643030.db2.gz	JMGRBJWFWBHUPL-UHFFFAOYSA-N	0	0	157.198	0.546	10	30		ACEERN
Cc1nocc1/C(=N/C(C)C)NN	402662687	346631050	/nfs/dbraw/zinc/63/10/50/346631050.db2.gz	LLOFJUWAAPABEZ-UHFFFAOYSA-N	0	0	182.227	0.601	10	30		ACEERN
O=C[C@@H](O)c1cnsc1	404901822	346654959	/nfs/dbraw/zinc/65/49/59/346654959.db2.gz	BBTSIMYDTYJVHC-RXMQYKEDSA-N	0	0	143.167	0.375	10	30		ACEERN
CNC(N=N)N1CCC(F)(F)CC1	404940054	346654967	/nfs/dbraw/zinc/65/49/67/346654967.db2.gz	LLQYJHFVPFNQKJ-UHFFFAOYSA-N	0	0	192.213	0.167	10	30		ACEERN
N#C[C@@H](N)CN1CCCC(F)(F)C1	405083779	346657016	/nfs/dbraw/zinc/65/70/16/346657016.db2.gz	IMXGWQIYAQXBBX-SSDOTTSWSA-N	0	0	189.209	0.568	10	30		ACEERN
N#CCc1nc(C2CSC2)n[nH]1	405083012	346657021	/nfs/dbraw/zinc/65/70/21/346657021.db2.gz	BHWOWPITLZREPX-UHFFFAOYSA-N	0	0	180.236	0.701	10	30		ACEERN
N#C[C@H](N)CN1CCCC(F)(F)C1	405083780	346657025	/nfs/dbraw/zinc/65/70/25/346657025.db2.gz	IMXGWQIYAQXBBX-ZETCQYMHSA-N	0	0	189.209	0.568	10	30		ACEERN
C=C(C)[C@@H](NN)C1CSC1	405081475	346657044	/nfs/dbraw/zinc/65/70/44/346657044.db2.gz	LKJUVKJLJYSKJP-SSDOTTSWSA-N	0	0	158.270	0.757	10	30		ACEERN
C=C(C)[C@H](NN)C1CSC1	405081486	346657061	/nfs/dbraw/zinc/65/70/61/346657061.db2.gz	LKJUVKJLJYSKJP-ZETCQYMHSA-N	0	0	158.270	0.757	10	30		ACEERN
CC#CC[C@@H](NN)C1CSC1	405088266	346657063	/nfs/dbraw/zinc/65/70/63/346657063.db2.gz	OSQAUHHNWZMBTI-MRVPVSSYSA-N	0	0	170.281	0.595	10	30		ACEERN
CC#CC[C@H](NN)C1CSC1	405088269	346657064	/nfs/dbraw/zinc/65/70/64/346657064.db2.gz	OSQAUHHNWZMBTI-QMMMGPOBSA-N	0	0	170.281	0.595	10	30		ACEERN
N#C[C@H](N)CN1CCC(F)(F)CC1	405100741	346657644	/nfs/dbraw/zinc/65/76/44/346657644.db2.gz	UIOWGMJEBMWFAQ-ZETCQYMHSA-N	0	0	189.209	0.568	10	30		ACEERN
C[C@H]1OCC(=NNC(N)=S)[C@H]1C	405770611	346673105	/nfs/dbraw/zinc/67/31/05/346673105.db2.gz	QUYSLMAQSMPQLI-CRCLSJGQSA-N	0	0	187.268	0.230	10	30		ACEERN
Cn1cc(CC#N)c(-c2cnccn2)n1	409436846	346700775	/nfs/dbraw/zinc/70/07/75/346700775.db2.gz	BJAHXBOCSMWMBC-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
C#CCn1ccn2nc(C=O)cc12	409437363	346701312	/nfs/dbraw/zinc/70/13/12/346701312.db2.gz	FSVPBHIOJMNRIM-UHFFFAOYSA-N	0	0	173.175	0.582	10	30		ACEERN
Cn1nc(-c2cnccn2)cc1C#N	409443110	346708310	/nfs/dbraw/zinc/70/83/10/346708310.db2.gz	HDTYWYFRTHVYJU-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
Nc1ccc2c(c1)[C@H](N)C(=O)C=C2	584659584	346745770	/nfs/dbraw/zinc/74/57/70/346745770.db2.gz	MHSWQANVFGNWMT-JTQLQIEISA-N	0	0	174.203	0.865	10	30		ACEERN
C=C[C@@H](OCOC)C(C)=O	584610508	346727075	/nfs/dbraw/zinc/72/70/75/346727075.db2.gz	IXERYCQMDVMBLX-SSDOTTSWSA-N	0	0	144.170	0.751	10	30		ACEERN
Cc1cc(C#N)nc(N2CC(F)C2)n1	588015958	346764660	/nfs/dbraw/zinc/76/46/60/346764660.db2.gz	LUHMVXULRQRFEH-UHFFFAOYSA-N	0	0	192.197	0.815	10	30		ACEERN
N#CCCCn1nnn(C2CC2)c1=O	589259630	346770377	/nfs/dbraw/zinc/77/03/77/346770377.db2.gz	CMIFFWCEPVAFBB-UHFFFAOYSA-N	0	0	193.210	0.078	10	30		ACEERN
CC[C@@H](CN1CCOC[C@@H]1C#N)OC	591376517	346813163	/nfs/dbraw/zinc/81/31/63/346813163.db2.gz	GGOWDHFEOBZOCO-UWVGGRQHSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@@H]1C(=O)N(C)CN1CCCC#N	592188397	346828313	/nfs/dbraw/zinc/82/83/13/346828313.db2.gz	QJVZESCJCQAOCO-MRVPVSSYSA-N	0	0	181.239	0.410	10	30		ACEERN
CCN(C)C(=O)N1CC(CC#N)C1	594825369	346852102	/nfs/dbraw/zinc/85/21/02/346852102.db2.gz	GUNGMDBWJRYLRW-UHFFFAOYSA-N	0	0	181.239	0.904	10	30		ACEERN
CCN1CC[C@@H](N(CC)CC#N)C1=O	595300361	346857432	/nfs/dbraw/zinc/85/74/32/346857432.db2.gz	AVIRWMAWGLHJEH-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CN(CC#N)CCO[C@H]1CC1(F)F	595306209	346858128	/nfs/dbraw/zinc/85/81/28/346858128.db2.gz	MEGKIHXBERBLRZ-ZETCQYMHSA-N	0	0	190.193	0.866	10	30		ACEERN
CC[C@@H](CNC(=O)CC#N)C(=O)OC	592850959	346833350	/nfs/dbraw/zinc/83/33/50/346833350.db2.gz	BHEXPPTZRKQLTA-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H](C#N)CC	593605129	346841354	/nfs/dbraw/zinc/84/13/54/346841354.db2.gz	XPRUVLJFNTYONT-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
COCC1(CNC(=O)[C@H](C)C#N)CC1	594395634	346847699	/nfs/dbraw/zinc/84/76/99/346847699.db2.gz	BBMIMROAOPXAGA-MRVPVSSYSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)[C@@H]1CCOC1	597177108	346884076	/nfs/dbraw/zinc/88/40/76/346884076.db2.gz	RQNFCBVJPZWEJS-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](CC#N)C(=O)NC(C)(C)C#N	597183870	346884077	/nfs/dbraw/zinc/88/40/77/346884077.db2.gz	XWQJAOCAVQIHER-SSDOTTSWSA-N	0	0	179.223	0.955	10	30		ACEERN
N#CCC1CN(Cc2cn[nH]c2)C1	597204233	346885377	/nfs/dbraw/zinc/88/53/77/346885377.db2.gz	UZEXNHAQHRUNBE-UHFFFAOYSA-N	0	0	176.223	0.755	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1(C#N)CC1	597249114	346886100	/nfs/dbraw/zinc/88/61/00/346886100.db2.gz	KYSMDPPOOHCBAM-SSDOTTSWSA-N	0	0	177.207	0.709	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1(C#N)CC1	597249115	346886111	/nfs/dbraw/zinc/88/61/11/346886111.db2.gz	KYSMDPPOOHCBAM-ZETCQYMHSA-N	0	0	177.207	0.709	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)[C@@H](C)CC#N	597337129	346886722	/nfs/dbraw/zinc/88/67/22/346886722.db2.gz	MYNGFBSVMTXIOL-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)CC(C)(C)O	597326830	346886779	/nfs/dbraw/zinc/88/67/79/346886779.db2.gz	XFNWWUXXVIVSHL-MRVPVSSYSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CC(C)(C)O	597326831	346886781	/nfs/dbraw/zinc/88/67/81/346886781.db2.gz	XFNWWUXXVIVSHL-QMMMGPOBSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@H](O)C1	597334110	346886782	/nfs/dbraw/zinc/88/67/82/346886782.db2.gz	KPVXOQDKFKIBME-SFYZADRCSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@H](O)C1	597334111	346886784	/nfs/dbraw/zinc/88/67/84/346886784.db2.gz	KPVXOQDKFKIBME-YUMQZZPRSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@@](C)(O)C1	597343022	346886795	/nfs/dbraw/zinc/88/67/95/346886795.db2.gz	UKBYXFZYXZNUDK-PSASIEDQSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)CC#N)C(C)(C)O	597325084	346886801	/nfs/dbraw/zinc/88/68/01/346886801.db2.gz	CVBMJQLFKPCTEW-SFYZADRCSA-N	0	0	198.266	0.812	10	30		ACEERN
C[C@@H](O)CCN(C)C(=O)[C@H](C)CC#N	597337130	346886804	/nfs/dbraw/zinc/88/68/04/346886804.db2.gz	MYNGFBSVMTXIOL-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@@](C)(O)C1	597343031	346886805	/nfs/dbraw/zinc/88/68/05/346886805.db2.gz	UKBYXFZYXZNUDK-WCBMZHEXSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@](C)(O)CNC(=O)[C@@H](C)CC#N	597322072	346886810	/nfs/dbraw/zinc/88/68/10/346886810.db2.gz	ZSVAXIQGPRAOAY-WPRPVWTQSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H](C)C(C)(C)O	597325085	346886813	/nfs/dbraw/zinc/88/68/13/346886813.db2.gz	CVBMJQLFKPCTEW-YUMQZZPRSA-N	0	0	198.266	0.812	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H](C)C(C)(C)O	597325083	346886815	/nfs/dbraw/zinc/88/68/15/346886815.db2.gz	CVBMJQLFKPCTEW-JGVFFNPUSA-N	0	0	198.266	0.812	10	30		ACEERN
CC(C)[C@H](O)CNC(=O)[C@H](C)CC#N	597387139	346887328	/nfs/dbraw/zinc/88/73/28/346887328.db2.gz	SANJSLMQTSYMRI-RKDXNWHRSA-N	0	0	198.266	0.669	10	30		ACEERN
COC(=O)[C@@H](C)NC(=O)[C@H](C)CC#N	597384417	346887359	/nfs/dbraw/zinc/88/73/59/346887359.db2.gz	GSCDQAMWPCCGMA-RNFRBKRXSA-N	0	0	198.222	0.214	10	30		ACEERN
C[C@H](CC#N)C(=O)NC(C)(C)CCO	597453181	346887790	/nfs/dbraw/zinc/88/77/90/346887790.db2.gz	MGLMDZMIYNGYRC-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1CCOC1	597431482	346887862	/nfs/dbraw/zinc/88/78/62/346887862.db2.gz	YRQHMCKBCSMUBH-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1nncn1C	597518376	346888560	/nfs/dbraw/zinc/88/85/60/346888560.db2.gz	NHVHFYOKVZDANJ-ZCFIWIBFSA-N	0	0	193.210	0.303	10	30		ACEERN
COC1(C(=O)N2CC(CC#N)C2)CC1	598025005	346894294	/nfs/dbraw/zinc/89/42/94/346894294.db2.gz	FJCIZJSSYASCOW-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC(CC#N)C1	598020188	346894343	/nfs/dbraw/zinc/89/43/43/346894343.db2.gz	HKVFTINNQUCJEC-JTQLQIEISA-N	0	0	194.234	0.295	10	30		ACEERN
COCC(=O)N[C@@H]1CCCC[C@@H]1C#N	598068235	346894970	/nfs/dbraw/zinc/89/49/70/346894970.db2.gz	GFROUHXXKVEPTQ-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
N#CCN[C@H]1C[C@H](O)C12CCC2	595777004	346863540	/nfs/dbraw/zinc/86/35/40/346863540.db2.gz	DZBZNTGMLGNQAT-YUMQZZPRSA-N	0	0	166.224	0.403	10	30		ACEERN
N#CCN[C@@H]1C[C@H](O)C12CCC2	595777003	346863925	/nfs/dbraw/zinc/86/39/25/346863925.db2.gz	DZBZNTGMLGNQAT-SFYZADRCSA-N	0	0	166.224	0.403	10	30		ACEERN
N#CC1(C[C@H](O)Cn2ccnc2)CC1	599318990	346904107	/nfs/dbraw/zinc/90/41/07/346904107.db2.gz	YHWADQNSDAEYHA-VIFPVBQESA-N	0	0	191.234	0.938	10	30		ACEERN
N#CCC(=O)NCC[C@H]1CCCOC1	600166167	346906732	/nfs/dbraw/zinc/90/67/32/346906732.db2.gz	XCGPIDXMBUZSNP-SECBINFHSA-N	0	0	196.250	0.833	10	30		ACEERN
C[C@@H]1C[C@@H]1Cn1cnc(C#N)n1	600516522	346909233	/nfs/dbraw/zinc/90/92/33/346909233.db2.gz	HDOFARLOEPNWBJ-RNFRBKRXSA-N	0	0	162.196	0.806	10	30		ACEERN
N#CC1(NC(=O)CC2CSC2)CC1	601180346	346923172	/nfs/dbraw/zinc/92/31/72/346923172.db2.gz	MUPNZOXFFVNPDY-UHFFFAOYSA-N	0	0	196.275	0.912	10	30		ACEERN
N#CCC1CN(C(=O)C2CSC2)C1	601668338	346924432	/nfs/dbraw/zinc/92/44/32/346924432.db2.gz	ZGZRNBMSKKPYSU-UHFFFAOYSA-N	0	0	196.275	0.721	10	30		ACEERN
C[C@H](O)C(=O)N(C)[C@@H]1CCC[C@H]1C#N	601813243	346924904	/nfs/dbraw/zinc/92/49/04/346924904.db2.gz	LZVLQQPIDSYMEB-XHNCKOQMSA-N	0	0	196.250	0.518	10	30		ACEERN
N#CCCN1NC=C2[C@@H](C1=O)C2(F)F	601932987	346927343	/nfs/dbraw/zinc/92/73/43/346927343.db2.gz	VZNLXKLKRZGQKY-WDSKDSINSA-N	0	0	199.160	0.609	10	30		ACEERN
COCC(=O)N[C@@H]1CCCC[C@H]1C#N	598068233	346894976	/nfs/dbraw/zinc/89/49/76/346894976.db2.gz	GFROUHXXKVEPTQ-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@H](OC)C(=O)N1CC(CC#N)C1	598035715	346894983	/nfs/dbraw/zinc/89/49/83/346894983.db2.gz	TXCBUGNKCQLRDL-VIFPVBQESA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H]1CCC[C@H](CNC(=O)CC#N)O1	598213779	346895617	/nfs/dbraw/zinc/89/56/17/346895617.db2.gz	PZBFFZAKVCNZED-RKDXNWHRSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H]1CCC[C@@H](CNC(=O)CC#N)O1	598213776	346895618	/nfs/dbraw/zinc/89/56/18/346895618.db2.gz	PZBFFZAKVCNZED-BDAKNGLRSA-N	0	0	196.250	0.974	10	30		ACEERN
N#CC1(CNC(=O)CO)CCCCC1	598310817	346896268	/nfs/dbraw/zinc/89/62/68/346896268.db2.gz	MXBMTDDOKGUSTP-UHFFFAOYSA-N	0	0	196.250	0.569	10	30		ACEERN
COCc1ccc(C(=O)NCC#N)o1	604544887	346964663	/nfs/dbraw/zinc/96/46/63/346964663.db2.gz	QQRICATVVWNVEK-UHFFFAOYSA-N	0	0	194.190	0.679	10	30		ACEERN
Cc1noc(CN(C)CC#N)n1	604560493	346964667	/nfs/dbraw/zinc/96/46/67/346964667.db2.gz	CIQPLORNMUOZHI-UHFFFAOYSA-N	0	0	166.184	0.333	10	30		ACEERN
Cn1ccnc1CN(CC#N)C1CC1	604557764	346964669	/nfs/dbraw/zinc/96/46/69/346964669.db2.gz	NXSPCWATHVPRGT-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
CCO[C@H](C)C(=O)N(CC#N)CC#N	604544410	346964671	/nfs/dbraw/zinc/96/46/71/346964671.db2.gz	IDFSCZWWVRILCL-MRVPVSSYSA-N	0	0	195.222	0.287	10	30		ACEERN
CN(CC#N)Cc1ccn(C)c(=O)c1	604560489	346964681	/nfs/dbraw/zinc/96/46/81/346964681.db2.gz	ALJKRPZMCSETGD-UHFFFAOYSA-N	0	0	191.234	0.341	10	30		ACEERN
C=CCNC(=O)[C@H](O)C1CCOCC1	605423275	346970752	/nfs/dbraw/zinc/97/07/52/346970752.db2.gz	XLQXUNFRWAVPEV-SECBINFHSA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCCCN(C)Cc1nnnn1C	605740694	346973731	/nfs/dbraw/zinc/97/37/31/346973731.db2.gz	QEUFQIQJYBQAJF-UHFFFAOYSA-N	0	0	195.270	0.608	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cncc(O)c1	606264027	346974660	/nfs/dbraw/zinc/97/46/60/346974660.db2.gz	LLCZTTHVMOJGTI-ZCFIWIBFSA-N	0	0	191.190	0.429	10	30		ACEERN
C=CCCO[C@@H](C)C(=O)N(C)CC#N	608777524	347014651	/nfs/dbraw/zinc/01/46/51/347014651.db2.gz	FOSKOKCPTUMJAE-VIFPVBQESA-N	0	0	196.250	0.950	10	30		ACEERN
N#C[C@@H]1CN(CC2(O)CCC2)CCO1	610710522	347029877	/nfs/dbraw/zinc/02/98/77/347029877.db2.gz	WZCWYBDOWPFRKQ-SECBINFHSA-N	0	0	196.250	0.126	10	30		ACEERN
Cc1nnnn1-c1ncccc1C#N	613073193	347054694	/nfs/dbraw/zinc/05/46/94/347054694.db2.gz	GPIFQNUICBKGIG-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
CCOC(=O)C(C)(C)NC(=O)CC#N	613082325	347054698	/nfs/dbraw/zinc/05/46/98/347054698.db2.gz	WDOWOLVGCOSLSU-UHFFFAOYSA-N	0	0	198.222	0.358	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N1CCOC[C@H]1C#N	613604191	347062550	/nfs/dbraw/zinc/06/25/50/347062550.db2.gz	ODKUBQWQVWGJDH-YIZRAAEISA-N	0	0	194.234	0.393	10	30		ACEERN
C=CCN(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	613666251	347063153	/nfs/dbraw/zinc/06/31/53/347063153.db2.gz	YHERZFDFJYGAGH-BRPSZJMVSA-N	0	0	181.235	0.523	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	614151653	347067813	/nfs/dbraw/zinc/06/78/13/347067813.db2.gz	OOYMBUPGPZFADT-UYXSQOIJSA-N	0	0	181.235	0.448	10	30		ACEERN
N#CCN1CCOC[C@@H]1C(F)(F)F	611178460	347035639	/nfs/dbraw/zinc/03/56/39/347035639.db2.gz	IWCPPZPVSBOAMK-ZCFIWIBFSA-N	0	0	194.156	0.773	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)CC1(CO)CC1	615143841	347077393	/nfs/dbraw/zinc/07/73/93/347077393.db2.gz	DLKHGRLGNMURBA-MRVPVSSYSA-N	0	0	196.250	0.377	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1CCOC1(C)C	615676606	347082334	/nfs/dbraw/zinc/08/23/34/347082334.db2.gz	QUYOHDVDSQDHJG-HTQZYQBOSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CCOC1(C)C	615676607	347082598	/nfs/dbraw/zinc/08/25/98/347082598.db2.gz	QUYOHDVDSQDHJG-JGVFFNPUSA-N	0	0	199.250	0.217	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	617794294	347184572	/nfs/dbraw/zinc/18/45/72/347184572.db2.gz	LMBNTGBVGCDBGM-MAUMQABQSA-N	0	0	194.234	0.440	10	30		ACEERN
COC(=O)CN(CC#N)C[C@H]1C[C@H]1C	617099102	347172918	/nfs/dbraw/zinc/17/29/18/347172918.db2.gz	SAAUBWXKVLUUSR-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC2CC1(C)C2	621218070	347223909	/nfs/dbraw/zinc/22/39/09/347223909.db2.gz	SFBMTMYXYAJOBT-RFBVYIQQSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CCCNC(=O)COCC(F)F	628058732	347306313	/nfs/dbraw/zinc/30/63/13/347306313.db2.gz	UMNIBXWGNQYWMW-UHFFFAOYSA-N	0	0	193.193	0.960	10	30		ACEERN
C=C(C)CS(=O)(=O)N1CC=CC1	632444399	347396269	/nfs/dbraw/zinc/39/62/69/347396269.db2.gz	AQJUMIQUYHYFBZ-UHFFFAOYSA-N	0	0	187.264	0.764	10	30		ACEERN
N#Cc1cc[nH]c1N	100286804	219806685	/nfs/dbraw/zinc/80/66/85/219806685.db2.gz	IQUBIDKIBJKTKM-BYPYZUCNSA-N	0	0	107.116	0.011	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCCOC1	82299370	351635011	/nfs/dbraw/zinc/63/50/11/351635011.db2.gz	AXBFVPNSOMKLBG-MRVPVSSYSA-N	0	0	169.224	0.715	10	30		ACEERN
C#CC[C@H](C)Nc1ccc(=O)[nH]n1	306156937	351902203	/nfs/dbraw/zinc/90/22/03/351902203.db2.gz	LPDANPWUMZREAQ-ZETCQYMHSA-N	0	0	177.207	0.594	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1ccnnc1	306646240	351953033	/nfs/dbraw/zinc/95/30/33/351953033.db2.gz	BMGBPJVYNUZLSR-SSDOTTSWSA-N	0	0	177.207	0.781	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCCC[C@@H]1CO	231142483	351811376	/nfs/dbraw/zinc/81/13/76/351811376.db2.gz	RLXFBHBKDNAFNN-RKDXNWHRSA-N	0	0	196.250	0.567	10	30		ACEERN
C=CCNC(=O)N1CC(C)(OC)C1	308328612	352049587	/nfs/dbraw/zinc/04/95/87/352049587.db2.gz	HGZIYAUSRMRLPE-UHFFFAOYSA-N	0	0	184.239	0.603	10	30		ACEERN
N#C[C@@H](NC(=O)[C@@H]1CCOC1)C1CC1	70650611	229147152	/nfs/dbraw/zinc/14/71/52/229147152.db2.gz	GFNNMUXBMCHESA-RKDXNWHRSA-N	0	0	194.234	0.441	10	30		ACEERN
N#C[C@H](NC(=O)[C@@H]1CCOC1)C1CC1	70650612	229147209	/nfs/dbraw/zinc/14/72/09/229147209.db2.gz	GFNNMUXBMCHESA-BDAKNGLRSA-N	0	0	194.234	0.441	10	30		ACEERN
N#C[C@@H](NC(=O)[C@H]1CCOC1)C1CC1	70650613	229147234	/nfs/dbraw/zinc/14/72/34/229147234.db2.gz	GFNNMUXBMCHESA-DTWKUNHWSA-N	0	0	194.234	0.441	10	30		ACEERN
N#C[C@@H](NC(=O)C1CC1)C1CC1	70650621	229147246	/nfs/dbraw/zinc/14/72/46/229147246.db2.gz	CHNZWMJVZRACSP-MRVPVSSYSA-N	0	0	164.208	0.815	10	30		ACEERN
N#C[C@H](NC(=O)[C@@H]1CCCO1)C1CC1	70650626	229147263	/nfs/dbraw/zinc/14/72/63/229147263.db2.gz	SMHWQOGENHCITO-IUCAKERBSA-N	0	0	194.234	0.584	10	30		ACEERN
N#C[C@@H](NC(=O)[C@@H]1CCCO1)C1CC1	70650628	229147265	/nfs/dbraw/zinc/14/72/65/229147265.db2.gz	SMHWQOGENHCITO-BDAKNGLRSA-N	0	0	194.234	0.584	10	30		ACEERN
N#C[C@@H](NC(=O)[C@H]1CCCO1)C1CC1	70650627	229147272	/nfs/dbraw/zinc/14/72/72/229147272.db2.gz	SMHWQOGENHCITO-RKDXNWHRSA-N	0	0	194.234	0.584	10	30		ACEERN
C=CCN(C)C(=O)Cn1cncc1C	529069276	352181598	/nfs/dbraw/zinc/18/15/98/352181598.db2.gz	PKEBGSPOPVSRFU-UHFFFAOYSA-N	0	0	193.250	0.836	10	30		ACEERN
C#CCOc1ncnc(F)c1C	575471893	352287901	/nfs/dbraw/zinc/28/79/01/352287901.db2.gz	ZQZFLLKMACBNQR-UHFFFAOYSA-N	0	0	166.155	0.936	10	30		ACEERN
C[C@@H](C=O)N1CC[C@H](C#N)C1	575478363	352295505	/nfs/dbraw/zinc/29/55/05/352295505.db2.gz	BUKYMQRDYNCUGQ-JGVFFNPUSA-N	0	0	152.197	0.419	10	30		ACEERN
C[C@H](C=O)N1CC[C@@H](C#N)C1	575478364	352295537	/nfs/dbraw/zinc/29/55/37/352295537.db2.gz	BUKYMQRDYNCUGQ-SFYZADRCSA-N	0	0	152.197	0.419	10	30		ACEERN
C[C@@H](C=O)N1CC[C@@H](C#N)C1	575478365	352295562	/nfs/dbraw/zinc/29/55/62/352295562.db2.gz	BUKYMQRDYNCUGQ-YUMQZZPRSA-N	0	0	152.197	0.419	10	30		ACEERN
C#CC/C=C(/C)[C@@H]1C[NH2+]CCO1	575457583	352232737	/nfs/dbraw/zinc/23/27/37/352232737.db2.gz	PTOMKBJJISEGKG-BSKOKIOFSA-N	0	0	165.236	0.944	10	30		ACEERN
Cn1nnnc1C(=O)C1=CCCC1	575464244	352258468	/nfs/dbraw/zinc/25/84/68/352258468.db2.gz	PHJYLVBEOHWSOP-UHFFFAOYSA-N	0	0	178.195	0.503	10	30		ACEERN
Cc1nc(C#N)n(CC=O)c1C	575464333	352258471	/nfs/dbraw/zinc/25/84/71/352258471.db2.gz	MHRDINOZZQFVFZ-UHFFFAOYSA-N	0	0	163.180	0.571	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@H]1C#N	575469317	352279189	/nfs/dbraw/zinc/27/91/89/352279189.db2.gz	PYMNZVVOODYNRL-DTWKUNHWSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@@H](C2CC2)C1	575502800	352418850	/nfs/dbraw/zinc/41/88/50/352418850.db2.gz	ZCMJEZKTLWCVTQ-RKDXNWHRSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CCN[C@]1(C#N)COC[C@@H]1C	575484182	352325770	/nfs/dbraw/zinc/32/57/70/352325770.db2.gz	XNSGEZRVSVMOLB-DTWKUNHWSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CC(=O)NC[C@H]1CCO[C@@H]1C	575519540	352507904	/nfs/dbraw/zinc/50/79/04/352507904.db2.gz	MDPAULLIWOSKMD-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)NC)C1	575519436	352507930	/nfs/dbraw/zinc/50/79/30/352507930.db2.gz	VMLPJQDAGXZKOA-QMMMGPOBSA-N	0	0	166.224	0.671	10	30		ACEERN
N#C[C@@H]1CCN(C(=S)NC2CC2)C1	575520763	352513457	/nfs/dbraw/zinc/51/34/57/352513457.db2.gz	GGEQHXGKGHENDR-ZETCQYMHSA-N	0	0	195.291	0.869	10	30		ACEERN
C#CCC(=O)N[C@@H]1COC(C)(C)C1	575522032	352520069	/nfs/dbraw/zinc/52/00/69/352520069.db2.gz	FSCGRGYWACKPAE-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@]1(CC#N)CCNC1=O	575522160	352521422	/nfs/dbraw/zinc/52/14/22/352521422.db2.gz	YUUKQCSDSBVOLI-ZETCQYMHSA-N	0	0	138.170	0.426	10	30		ACEERN
C#CCC(=O)N[C@@H](C)CC#N	575522207	352521426	/nfs/dbraw/zinc/52/14/26/352521426.db2.gz	UWNLAEZOEZYMDJ-ZETCQYMHSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CCC(=O)NCC1CCC1	575522202	352521432	/nfs/dbraw/zinc/52/14/32/352521432.db2.gz	SYDBWOIOPXWCCO-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@H](C)OC1	575522191	352521433	/nfs/dbraw/zinc/52/14/33/352521433.db2.gz	RXCUILYGEFNUSY-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CCO[C@@H]1C	575522220	352521451	/nfs/dbraw/zinc/52/14/51/352521451.db2.gz	XHKDOEQPHYMNND-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCO[C@H]1C	575522219	352521452	/nfs/dbraw/zinc/52/14/52/352521452.db2.gz	XHKDOEQPHYMNND-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)NCC1CC1	575522225	352521461	/nfs/dbraw/zinc/52/14/61/352521461.db2.gz	YUUZCYKNUNILLZ-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C#CCC(=O)NC1CCOCC1	575522194	352521462	/nfs/dbraw/zinc/52/14/62/352521462.db2.gz	SDEDLGCHEKQMQT-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCC(=O)N[C@H](C)CC#N	575522205	352521463	/nfs/dbraw/zinc/52/14/63/352521463.db2.gz	UWNLAEZOEZYMDJ-SSDOTTSWSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CCC(=O)N[C@H]1CC1(C)C	575522186	352521469	/nfs/dbraw/zinc/52/14/69/352521469.db2.gz	RVIGKHZXUDHZIO-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@@H](C)OC1	575522190	352521470	/nfs/dbraw/zinc/52/14/70/352521470.db2.gz	RXCUILYGEFNUSY-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CSC[C@@H]1C	575522180	352521475	/nfs/dbraw/zinc/52/14/75/352521475.db2.gz	RRLAZGWHGSAEEK-YUMQZZPRSA-N	0	0	183.276	0.877	10	30		ACEERN
C[C@@H]1OCCN([C@H](C)C=O)[C@@H]1C	575510406	352460421	/nfs/dbraw/zinc/46/04/21/352460421.db2.gz	CSPNHYPMMCMHFL-HLTSFMKQSA-N	0	0	171.240	0.683	10	30		ACEERN
Cc1ncsc1[C@](C)(O)C=O	575510409	352460429	/nfs/dbraw/zinc/46/04/29/352460429.db2.gz	CTXBUUPJALECRQ-SSDOTTSWSA-N	0	0	171.221	0.858	10	30		ACEERN
CCC1(O)CN([C@H](C)C=O)C1	575510392	352460434	/nfs/dbraw/zinc/46/04/34/352460434.db2.gz	CEVGARUYGCZTRQ-SSDOTTSWSA-N	0	0	157.213	0.031	10	30		ACEERN
CCC1(O)CN([C@@H](C)C=O)C1	575510393	352460438	/nfs/dbraw/zinc/46/04/38/352460438.db2.gz	CEVGARUYGCZTRQ-ZETCQYMHSA-N	0	0	157.213	0.031	10	30		ACEERN
Cc1ncsc1[C@@](C)(O)C=O	575510410	352460441	/nfs/dbraw/zinc/46/04/41/352460441.db2.gz	CTXBUUPJALECRQ-ZETCQYMHSA-N	0	0	171.221	0.858	10	30		ACEERN
C[C@@H](C=O)N1CCC[S@@](=O)CC1	575510396	352460447	/nfs/dbraw/zinc/46/04/47/352460447.db2.gz	CHINNKMIOODFGS-QPUJVOFHSA-N	0	0	189.280	0.028	10	30		ACEERN
C[C@@H]1COC[C@]12O[C@@H]2C#N	575555139	352655114	/nfs/dbraw/zinc/65/51/14/352655114.db2.gz	YEWLUQPVVMPFFU-QYNIQEEDSA-N	0	0	139.154	0.314	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1[C@H]([NH3+])C(=O)[O-]	575557921	352666738	/nfs/dbraw/zinc/66/67/38/352666738.db2.gz	PVZUMHHKMYQCSE-RNJXMRFFSA-N	0	0	182.223	0.728	10	30		ACEERN
C/C=C/C(=O)[C@@H](O)C1CC1	575548394	352630986	/nfs/dbraw/zinc/63/09/86/352630986.db2.gz	CRQXGIXWYMBBDL-SGJFDWMWSA-N	0	0	140.182	0.903	10	30		ACEERN
C/C=C/C(=O)CN1CCC1	575550061	352636917	/nfs/dbraw/zinc/63/69/17/352636917.db2.gz	PNMWWRREUNGOPW-DUXPYHPUSA-N	0	0	139.198	0.837	10	30		ACEERN
C/C=C/C(=O)c1cnn(C)c1N	575550034	352636919	/nfs/dbraw/zinc/63/69/19/352636919.db2.gz	OPWRKXODVDMLLT-ONEGZZNKSA-N	0	0	165.196	0.761	10	30		ACEERN
Cc1c[nH]nc1C#CC(C)(C)O	575564953	352698625	/nfs/dbraw/zinc/69/86/25/352698625.db2.gz	TWSNTZOLQPKKQM-UHFFFAOYSA-N	0	0	164.208	0.841	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CC12CCOCC2	575565743	352703535	/nfs/dbraw/zinc/70/35/35/352703535.db2.gz	LMEBVFFTSNOVFR-RKDXNWHRSA-N	0	0	180.251	0.268	10	30		ACEERN
CC1(C)C[C@@H]1[C@H](N)C#N	575574136	352744728	/nfs/dbraw/zinc/74/47/28/352744728.db2.gz	JEOIYMFWIUDJCF-PHDIDXHHSA-N	0	0	124.187	0.883	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC12CC2	575559806	352674485	/nfs/dbraw/zinc/67/44/85/352674485.db2.gz	SKBHMUKHIRIIIA-BQBZGAKWSA-N	0	0	136.198	0.252	10	30		ACEERN
N#C[C@]1([C@@H]2CC[C@@H]2O)CCCCN1	575577203	352759826	/nfs/dbraw/zinc/75/98/26/352759826.db2.gz	ILASNZWSDQQSES-UTLUCORTSA-N	0	0	180.251	0.793	10	30		ACEERN
N#C[C@]1([C@H]2CC[C@@H]2O)CCCCN1	575577201	352759943	/nfs/dbraw/zinc/75/99/43/352759943.db2.gz	ILASNZWSDQQSES-GUBZILKMSA-N	0	0	180.251	0.793	10	30		ACEERN
C[C@@H]1COC[C@H]1C(=O)CC#N	575578699	352768449	/nfs/dbraw/zinc/76/84/49/352768449.db2.gz	YPIPNCAADCKHTH-RNFRBKRXSA-N	0	0	153.181	0.752	10	30		ACEERN
C[C@@H](C#N)CNc1cn(C)nn1	575587203	352811217	/nfs/dbraw/zinc/81/12/17/352811217.db2.gz	CLTCJESTIBHLKJ-LURJTMIESA-N	0	0	165.200	0.387	10	30		ACEERN
C[C@H](C#N)CNc1cn(C)nn1	575587206	352811241	/nfs/dbraw/zinc/81/12/41/352811241.db2.gz	CLTCJESTIBHLKJ-ZCFIWIBFSA-N	0	0	165.200	0.387	10	30		ACEERN
C#C[C@H](NN)c1c(Cl)cnn1C	575587842	352814038	/nfs/dbraw/zinc/81/40/38/352814038.db2.gz	FBJJEQCDYBTKCX-LURJTMIESA-N	0	0	184.630	0.211	10	30		ACEERN
C=C=CC(=O)c1cccnn1	575591962	352835615	/nfs/dbraw/zinc/83/56/15/352835615.db2.gz	VUHSLEPMDBYYGN-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
N#Cc1c(N)ccc(N)c1O	575723081	352902607	/nfs/dbraw/zinc/90/26/07/352902607.db2.gz	OKNOZPOGFIMEGN-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
COc1c(N)ccc(CC#N)c1N	575722706	352902621	/nfs/dbraw/zinc/90/26/21/352902621.db2.gz	LLIBHIPWKHGUHE-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
CC[C@@H](O)CN(CC)CC#N	45061666	409363775	/nfs/dbraw/zinc/36/37/75/409363775.db2.gz	HRTQQACFPGQEGU-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
CC(=O)[C@@](C)(O)CN1CC(C)(C#N)C1	653654364	409375679	/nfs/dbraw/zinc/37/56/79/409375679.db2.gz	MYNLVEDWJZSSRL-JTQLQIEISA-N	0	0	196.250	0.172	10	30		ACEERN
C=C(C)CNC(=O)C[C@@H](C)NC(N)=O	655009300	409400165	/nfs/dbraw/zinc/40/01/65/409400165.db2.gz	VFBCTGXNNPUFBT-SSDOTTSWSA-N	0	0	199.254	0.126	10	30		ACEERN
N#Cc1cnccc1NCC1COC1	527535040	268169957	/nfs/dbraw/zinc/16/99/57/268169957.db2.gz	ZALMRFZKLYXKSC-UHFFFAOYSA-N	0	0	189.218	0.433	10	30		ACEERN
N#Cc1cc(NCC2COC2)ccn1	527531385	268171597	/nfs/dbraw/zinc/17/15/97/268171597.db2.gz	ADLIPNZAOINNCA-UHFFFAOYSA-N	0	0	189.218	0.433	10	30		ACEERN
N#Cc1nccnc1NCC1COC1	527534389	268326402	/nfs/dbraw/zinc/32/64/02/268326402.db2.gz	SBQKEICTYXHMDU-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
N#Cc1ncccc1OC1COC1	165476535	268328659	/nfs/dbraw/zinc/32/86/59/268328659.db2.gz	AOZLMZKVWSPFOA-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
CCNC(=O)Cc1ccc(C#N)nc1	527642808	269658256	/nfs/dbraw/zinc/65/82/56/269658256.db2.gz	KEHMILXLEKBTGS-UHFFFAOYSA-N	0	0	189.218	0.632	10	30		ACEERN
C=C[C@]1(O)C=CC(=O)C1	14513138	290729860	/nfs/dbraw/zinc/72/98/60/290729860.db2.gz	LAIIYRQVJVODPJ-ZETCQYMHSA-N	0	0	124.139	0.433	10	30	biogenic,in-vitro	ACEERN
C=CC[S@@](C)=O	14593696	290729863	/nfs/dbraw/zinc/72/98/63/290729863.db2.gz	JWWFEYMQBBFIRT-LURJTMIESA-N	0	0	104.174	0.551	10	30	biogenic,in-man	ACEERN
CC#CC#CC#C/C=C\C(=O)OC	16343412	290729908	/nfs/dbraw/zinc/72/99/08/290729908.db2.gz	LBAVIXQTLKRIGP-KTKRTIGZSA-N	0	0	172.183	0.746	10	30	biogenic,in-vitro	ACEERN
CC(C)(O)C1=CC(=O)[C@](C)(O)CC1	13334151	290730413	/nfs/dbraw/zinc/73/04/13/290730413.db2.gz	QGCSRXXUIPOZJS-SNVBAGLBSA-N	0	0	184.235	0.798	10	30	biogenic,in-vitro	ACEERN
CC1=C(CO)C(C)(C)C[C@H](O)C1=O	100525764	290730668	/nfs/dbraw/zinc/73/06/68/290730668.db2.gz	GXQVJCFTHJAGRK-QMMMGPOBSA-N	0	0	184.235	0.655	10	30	biogenic,in-vitro	ACEERN
C[C@@H]1OC=C2C(=O)OCC[C@@H]2[C@@H]1C=O	14612587	290731515	/nfs/dbraw/zinc/73/15/15/290731515.db2.gz	XPXHSUOIQNJEQI-XLPZGREQSA-N	0	0	196.202	0.667	10	30	biogenic,in-vitro	ACEERN
C[C@H]1OC=C2C(=O)OCC[C@H]2[C@@H]1C=O	14612586	290732041	/nfs/dbraw/zinc/73/20/41/290732041.db2.gz	XPXHSUOIQNJEQI-GJMOJQLCSA-N	0	0	196.202	0.667	10	30	biogenic,in-vitro	ACEERN
COC=C(C(C)=O)C(C)=O	33834683	325598884	/nfs/dbraw/zinc/59/88/84/325598884.db2.gz	JVJUIMLDVRHIOS-UHFFFAOYSA-N	0	0	142.154	0.695	10	30	in-vitro	ACEERN
O=C1C=N[C@H](S)S1	39134604	325601048	/nfs/dbraw/zinc/60/10/48/325601048.db2.gz	CLZLWWMCFNJWMN-GSVOUGTGSA-N	0	0	133.197	0.544	10	30		ACEERN
O=CC1=C(O)CCC1	43651250	325602573	/nfs/dbraw/zinc/60/25/73/325602573.db2.gz	ZAIBWUAGAZIQMM-RXMQYKEDSA-N	0	0	112.128	0.555	10	30		ACEERN
C=CCCC(=O)N1CC[C@H](O)C1	61706514	325604459	/nfs/dbraw/zinc/60/44/59/325604459.db2.gz	FJAHMWNZXCEYAV-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
COC(=O)[C@H]1CCN([C@H](C)C#N)C1	87416899	325611578	/nfs/dbraw/zinc/61/15/78/325611578.db2.gz	QKTBFDQQNLOSPK-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
COc1cccc(/C(C[NH3+])=N\[O-])c1	103472999	325615971	/nfs/dbraw/zinc/61/59/71/325615971.db2.gz	AYQBKVLYVDZEKO-LUAWRHEFSA-N	0	0	180.207	0.832	10	30		ACEERN
CS(=O)(=O)OCC1(CC#N)CC1	166738371	325625705	/nfs/dbraw/zinc/62/57/05/325625705.db2.gz	LERZZSUXLRUMNM-UHFFFAOYSA-N	0	0	189.236	0.656	10	30		ACEERN
C[C@@H](CC#N)N1CCC(=O)CC1	168951041	325626085	/nfs/dbraw/zinc/62/60/85/325626085.db2.gz	SISKQSXCCCYBCI-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
CC#C[C@H]1C[NH2+][C@H](C(=O)[O-])C1	211799249	325627318	/nfs/dbraw/zinc/62/73/18/325627318.db2.gz	OZJMJEXZZUREBC-RQJHMYQMSA-N	0	0	153.181	0.072	10	30		ACEERN
CC#C[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	211799173	325627363	/nfs/dbraw/zinc/62/73/63/325627363.db2.gz	OZJMJEXZZUREBC-NKWVEPMBSA-N	0	0	153.181	0.072	10	30		ACEERN
CS(=O)(=O)OC1(CO)CCCC1	238373787	325631989	/nfs/dbraw/zinc/63/19/89/325631989.db2.gz	ONXUXLDEAWWKTL-UHFFFAOYSA-N	0	0	194.252	0.268	10	30		ACEERN
CS(=O)(=O)C/C(=N/O)C1CC1	238361631	325632099	/nfs/dbraw/zinc/63/20/99/325632099.db2.gz	QXWXXZCHPYEJKZ-SREVYHEPSA-N	0	0	177.225	0.271	10	30		ACEERN
O/N=C1/CCCn2cnnc21	238617070	325632998	/nfs/dbraw/zinc/63/29/98/325632998.db2.gz	ITWWFMSKBLWKFB-UITAMQMPSA-N	0	0	152.157	0.250	10	30		ACEERN
ON=CC1CC1	252440566	325635286	/nfs/dbraw/zinc/63/52/86/325635286.db2.gz	XQDANBKPALOMEF-UHFFFAOYSA-N	0	0	85.106	0.856	10	30		ACEERN
C[C@@H](CC#N)NC(=O)c1cccnn1	260011143	325638158	/nfs/dbraw/zinc/63/81/58/325638158.db2.gz	NWMFEVQEOLOLCD-ZETCQYMHSA-N	0	0	190.206	0.509	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CCCO1	334171302	325641931	/nfs/dbraw/zinc/64/19/31/325641931.db2.gz	AOVYOPGDNFGFIA-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
N#CC1(c2nnco2)CC1	498051262	325643591	/nfs/dbraw/zinc/64/35/91/325643591.db2.gz	DHIQBXXYAWGVQV-UHFFFAOYSA-N	0	0	135.126	0.625	10	30		ACEERN
N#Cc1cnc(NCC2COC2)cn1	527535123	325647722	/nfs/dbraw/zinc/64/77/22/325647722.db2.gz	ZVZOLWVBQMIWNP-UHFFFAOYSA-N	0	0	190.206	0.407	10	30		ACEERN
Cc1cncn1CC(=O)N(C)CC#N	528320448	325656563	/nfs/dbraw/zinc/65/65/63/325656563.db2.gz	WOSZSMBTIIHNOS-UHFFFAOYSA-N	0	0	192.222	0.174	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@@H](NCC#N)[C@@H]1C	528758347	325660066	/nfs/dbraw/zinc/66/00/66/325660066.db2.gz	SYMWSWFRUJGBQA-XAVMHZPKSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@H](NC(=O)CC#N)[C@@H]1C	529977287	325662956	/nfs/dbraw/zinc/66/29/56/325662956.db2.gz	IJVBNGLDBNVNPG-IBCQBUCCSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@@H](NC(=O)CC#N)[C@@H]1C	529977288	325663048	/nfs/dbraw/zinc/66/30/48/325663048.db2.gz	IJVBNGLDBNVNPG-JIOCBJNQSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@H]1OS(=O)(=O)O[C@@H]1C	1605173	342951627	/nfs/dbraw/zinc/95/16/27/342951627.db2.gz	POVNYOLUWDFQOZ-QWWZWVQMSA-N	0	0	152.171	0.055	10	30		ACEERN
Cc1cc2nnc(C#N)c(C)n2n1	95451	342926554	/nfs/dbraw/zinc/92/65/54/342926554.db2.gz	RVRXHYVKYIGYKR-UHFFFAOYSA-N	0	0	173.179	0.613	10	30		ACEERN
CC1(C)COC(=O)[C@]12CO2	1409894	342945058	/nfs/dbraw/zinc/94/50/58/342945058.db2.gz	VFYKWTYHWRBWFQ-SSDOTTSWSA-N	0	0	142.154	0.338	10	30		ACEERN
C=C(C(=O)OC)[C@H](O)CC	1586231	342949479	/nfs/dbraw/zinc/94/94/79/342949479.db2.gz	WXZUVXFBEAOGOZ-ZCFIWIBFSA-N	0	0	144.170	0.487	10	30		ACEERN
N#Cc1nc(-c2cnccn2)oc1N	1652433	342954551	/nfs/dbraw/zinc/95/45/51/342954551.db2.gz	KREXZPSKNFVUNB-UHFFFAOYSA-N	0	0	187.162	0.585	10	30		ACEERN
CCOC(=O)/C(=N/OC)C(C)=O	2001020	342965871	/nfs/dbraw/zinc/96/58/71/342965871.db2.gz	HASOOENYFDJEAK-SOFGYWHQSA-N	0	0	173.168	0.141	10	30	in-vitro	ACEERN
C#C[C@@H](C)OC	2025159	342967191	/nfs/dbraw/zinc/96/71/91/342967191.db2.gz	IQZDPIFYYGRHQI-RXMQYKEDSA-N	0	0	84.118	0.655	10	30		ACEERN
C1C[C@H]2O[C@H]2[C@H]2O[C@@H]12	2040897	342968606	/nfs/dbraw/zinc/96/86/06/342968606.db2.gz	APXNRLPBXNJAGG-FBXFSONDSA-N	0	0	112.128	0.315	10	30		ACEERN
C=CCOC(=O)NCCCCO	2386840	342971803	/nfs/dbraw/zinc/97/18/03/342971803.db2.gz	CIJDDYINLOZWMF-UHFFFAOYSA-N	0	0	173.212	0.671	10	30		ACEERN
C=NN1CCC[C@@H]1COC	2387101	342971903	/nfs/dbraw/zinc/97/19/03/342971903.db2.gz	OINQCAWDWPQCDV-SSDOTTSWSA-N	0	0	142.202	0.713	10	30		ACEERN
CCOC(=O)C1CN(C)CCC1=O	2481843	342972531	/nfs/dbraw/zinc/97/25/31/342972531.db2.gz	UDGODBDKBUNTCY-VQHVLOKHSA-N	0	0	185.223	0.697	10	30		ACEERN
C#C[C@H](CC)OC(C)=O	2528281	342974664	/nfs/dbraw/zinc/97/46/64/342974664.db2.gz	KWXKYYAYIIGYLB-SSDOTTSWSA-N	0	0	126.155	0.961	10	30		ACEERN
CN(C(N)=O)C1(C#N)CCCC1	2535471	342975221	/nfs/dbraw/zinc/97/52/21/342975221.db2.gz	NYACSJUYTZTFTQ-UHFFFAOYSA-N	0	0	167.212	0.833	10	30		ACEERN
Cc1cc(C)c(C(=O)NO)c(=O)[nH]1	2547190	342975719	/nfs/dbraw/zinc/97/57/19/342975719.db2.gz	MWZATLZXRHYPBX-UHFFFAOYSA-N	0	0	182.179	0.111	10	30		ACEERN
N#CCC[C@H]1CO1	2581369	342978846	/nfs/dbraw/zinc/97/88/46/342978846.db2.gz	DRZQOARGLZRJBN-YFKPBYRVSA-N	0	0	97.117	0.689	10	30		ACEERN
CN(C)/C=C/C(=O)/C=C/N(C)C	2584515	342979204	/nfs/dbraw/zinc/97/92/04/342979204.db2.gz	KOAXIIOHPXRHHO-KQQUZDAGSA-N	0	0	168.240	0.706	10	30		ACEERN
N#CCCN1CCC(C(N)=O)CC1	3125926	342980981	/nfs/dbraw/zinc/98/09/81/342980981.db2.gz	YJIAYKLZBFWDPU-UHFFFAOYSA-N	0	0	181.239	0.097	10	30		ACEERN
C#CCONC(=O)c1ccccc1	3622275	342982747	/nfs/dbraw/zinc/98/27/47/342982747.db2.gz	AQYNGRBVFDEDBJ-UHFFFAOYSA-N	0	0	175.187	0.981	10	30		ACEERN
Cc1cnccc1/C=N/NC(N)=S	3642901	342983290	/nfs/dbraw/zinc/98/32/90/342983290.db2.gz	UJWSYUQARHWWFW-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
NC1=C(c2ccccc2)C(=O)CN1N	4228165	342989397	/nfs/dbraw/zinc/98/93/97/342989397.db2.gz	NSHAGXVDYKCVGC-UHFFFAOYSA-N	0	0	189.218	0.072	10	30		ACEERN
Cc1nc(/C(N)=N/O)cs1	4394477	342991367	/nfs/dbraw/zinc/99/13/67/342991367.db2.gz	SLZGQHLQOOLDIA-UHFFFAOYSA-N	0	0	157.198	0.546	10	30		ACEERN
CCn1nc(C)cc1/C(N)=N/O	4394437	342991482	/nfs/dbraw/zinc/99/14/82/342991482.db2.gz	RKKQDGPKULRZPD-UHFFFAOYSA-N	0	0	168.200	0.306	10	30		ACEERN
N=NC1CCCC1	4887228	342996599	/nfs/dbraw/zinc/99/65/99/342996599.db2.gz	HUFXTMLATKDGEI-UHFFFAOYSA-N	0	0	98.149	0.875	10	30		ACEERN
N#CC(C#N)(C#N)C#N	5112479	342998635	/nfs/dbraw/zinc/99/86/35/342998635.db2.gz	XKGUKYPCHPHAJL-UHFFFAOYSA-N	0	0	116.083	0.067	10	30		ACEERN
N#CC#CC#CC#N	5112466	342998693	/nfs/dbraw/zinc/99/86/93/342998693.db2.gz	HEUVKASCJJGDBZ-UHFFFAOYSA-N	0	0	100.080	0.040	10	30		ACEERN
C=CCN(CCO)N=O	5157748	342999203	/nfs/dbraw/zinc/99/92/03/342999203.db2.gz	ANASRAPCLNYZFM-UHFFFAOYSA-N	0	0	130.147	0.148	10	30		ACEERN
C=CC(=O)SCCNC(C)=O	5160225	342999250	/nfs/dbraw/zinc/99/92/50/342999250.db2.gz	AOTWQUHMALRMJO-UHFFFAOYSA-N	0	0	173.237	0.568	10	30		ACEERN
CC1=C/C(=N/O)C=CC1=O	5305903	343000863	/nfs/dbraw/zinc/00/08/63/343000863.db2.gz	RHJFWUBYCHBQCZ-SOFGYWHQSA-N	0	0	137.138	0.902	10	30		ACEERN
CS/C(C)=N\OC(N)=O	5412591	343002381	/nfs/dbraw/zinc/00/23/81/343002381.db2.gz	VCFUBFMWDABVJZ-UTCJRWHESA-N	0	0	148.187	0.778	10	30		ACEERN
CC(C)CC(=O)N(CC#N)CC#N	5497454	343003847	/nfs/dbraw/zinc/00/38/47/343003847.db2.gz	CLJGEFHTMZSOSS-UHFFFAOYSA-N	0	0	179.223	0.908	10	30		ACEERN
C[C@]12CCC[C@@H](O)[C@H]1O2	5663345	343006342	/nfs/dbraw/zinc/00/63/42/343006342.db2.gz	YXTCGMZRVAMAJM-QYNIQEEDSA-N	0	0	128.171	0.689	10	30		ACEERN
CC/C=N/N(C)C	5734086	343007078	/nfs/dbraw/zinc/00/70/78/343007078.db2.gz	FWXVUFLNENPJHD-AATRIKPKSA-N	0	0	100.165	0.944	10	30		ACEERN
CCC#CC=O	5767907	343008321	/nfs/dbraw/zinc/00/83/21/343008321.db2.gz	VLTOSDJJTWPWLS-UHFFFAOYSA-N	0	0	82.102	0.599	10	30		ACEERN
CC1=CC(=O)C(=O)C=C1	5766743	343008420	/nfs/dbraw/zinc/00/84/20/343008420.db2.gz	GYEMOVUSSDZYLQ-UHFFFAOYSA-N	0	0	122.123	0.641	10	30		ACEERN
CN(C)/C=N/C#N	5957171	343010237	/nfs/dbraw/zinc/01/02/37/343010237.db2.gz	QFHAGCRNENPASY-GQCTYLIASA-N	0	0	97.121	0.057	10	30		ACEERN
C[C@H](C#N)C=O	6020339	343011108	/nfs/dbraw/zinc/01/11/08/343011108.db2.gz	IATHTLTVQXMDPC-SCSAIBSYSA-N	0	0	83.090	0.345	10	30		ACEERN
C[C@H](O)CCC=O	6020519	343011205	/nfs/dbraw/zinc/01/12/05/343011205.db2.gz	HFZMJAMTNAAZQE-YFKPBYRVSA-N	0	0	102.133	0.346	10	30		ACEERN
C[C@@]1(O)C=CC(=O)CC1	6032054	343011520	/nfs/dbraw/zinc/01/15/20/343011520.db2.gz	YYSUJSRMFRKVGC-SSDOTTSWSA-N	0	0	126.155	0.657	10	30	endogenous,in-man	ACEERN
C[C@]1(O)C=CC(=O)CC1	6067281	343011791	/nfs/dbraw/zinc/01/17/91/343011791.db2.gz	YYSUJSRMFRKVGC-ZETCQYMHSA-N	0	0	126.155	0.657	10	30	endogenous,in-man	ACEERN
Cc1ccc(NC(N)N=N)cc1	6070782	343012369	/nfs/dbraw/zinc/01/23/69/343012369.db2.gz	HRQJDIGJKMSVMO-UHFFFAOYSA-N	0	0	164.212	0.405	10	30		ACEERN
Cc1ccc(C)c(NC(N)N=N)c1	6070553	343012418	/nfs/dbraw/zinc/01/24/18/343012418.db2.gz	OYRWWSWJVFDFKU-UHFFFAOYSA-N	0	0	178.239	0.713	10	30		ACEERN
NC(=S)NN=Cc1cccc(O)c1	6132526	343012700	/nfs/dbraw/zinc/01/27/00/343012700.db2.gz	OUKYJMFNAHUPKE-UHFFFAOYSA-N	0	0	195.247	0.559	10	30		ACEERN
NC(=S)NN=Cc1cccc(F)c1	6132500	343012727	/nfs/dbraw/zinc/01/27/27/343012727.db2.gz	HPLRKDWFIJZYMV-UHFFFAOYSA-N	0	0	197.238	0.993	10	30		ACEERN
Cc1ccccc1NC(N)N=N	6071848	343012800	/nfs/dbraw/zinc/01/28/00/343012800.db2.gz	PBILDRQGKPPITH-UHFFFAOYSA-N	0	0	164.212	0.405	10	30		ACEERN
c1coc(CN=Nc2nc[nH]n2)c1	6221982	343012940	/nfs/dbraw/zinc/01/29/40/343012940.db2.gz	JRGFOLVOMDKUKY-RUDMXATFSA-N	0	0	177.167	0.844	10	30		ACEERN
NC(=S)NN=Cc1ccc(F)cc1	6132682	343013177	/nfs/dbraw/zinc/01/31/77/343013177.db2.gz	RDFBIASNXIDXSK-UHFFFAOYSA-N	0	0	197.238	0.993	10	30		ACEERN
NC(=S)NN=Cc1ccccc1F	6132890	343013193	/nfs/dbraw/zinc/01/31/93/343013193.db2.gz	AAVLMTXPFUGOSG-UHFFFAOYSA-N	0	0	197.238	0.993	10	30		ACEERN
C=CCOC[C@H]1CNC(=O)O1	6303750	343013561	/nfs/dbraw/zinc/01/35/61/343013561.db2.gz	CXRPZKZTERHMNH-ZCFIWIBFSA-N	0	0	157.169	0.297	10	30		ACEERN
C=CCOC[C@@H]1CNC(=O)O1	6303747	343013835	/nfs/dbraw/zinc/01/38/35/343013835.db2.gz	CXRPZKZTERHMNH-LURJTMIESA-N	0	0	157.169	0.297	10	30		ACEERN
COc1ccc(/C=N/N)cc1O	6406718	343014037	/nfs/dbraw/zinc/01/40/37/343014037.db2.gz	TVYDBJHWPOEURS-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
CCn1c(N)nnc1SCC#N	8015140	343017911	/nfs/dbraw/zinc/01/79/11/343017911.db2.gz	QFERGPDECSKNTM-UHFFFAOYSA-N	0	0	183.240	0.496	10	30		ACEERN
NNC(=S)NN=Cc1ccccc1	8628561	343019039	/nfs/dbraw/zinc/01/90/39/343019039.db2.gz	IZAXVUNREMHNOM-UHFFFAOYSA-N	0	0	194.263	0.358	10	30		ACEERN
C=CC[C@@](C)(O)C(=O)OCC	8689896	343019343	/nfs/dbraw/zinc/01/93/43/343019343.db2.gz	WAPQOJKQTBNRGN-MRVPVSSYSA-N	0	0	158.197	0.877	10	30		ACEERN
C=CC[C@](C)(O)C(=O)OCC	8689897	343019441	/nfs/dbraw/zinc/01/94/41/343019441.db2.gz	WAPQOJKQTBNRGN-QMMMGPOBSA-N	0	0	158.197	0.877	10	30		ACEERN
C#CCSc1nccc(=O)[nH]1	9143418	343021115	/nfs/dbraw/zinc/02/11/15/343021115.db2.gz	HPKSWVJBRNYKCT-UHFFFAOYSA-N	0	0	166.205	0.908	10	30		ACEERN
C#CCSc1nnc(C)n1C	9145122	343021265	/nfs/dbraw/zinc/02/12/65/343021265.db2.gz	UWUZYBDEVDKMQT-UHFFFAOYSA-N	0	0	167.237	0.849	10	30		ACEERN
Cn1cccc1C=NNC(N)=S	13142108	343032990	/nfs/dbraw/zinc/03/29/90/343032990.db2.gz	SUSIQENTYZSKAW-UHFFFAOYSA-N	0	0	182.252	0.192	10	30		ACEERN
CC/C(=N\O)C(C)(C)NO	13098327	343033024	/nfs/dbraw/zinc/03/30/24/343033024.db2.gz	CYQFFEIFNBPKAR-FNORWQNLSA-N	0	0	146.190	0.984	10	30		ACEERN
CC[C@](C)(O)CN(C)CC#N	17667930	343047478	/nfs/dbraw/zinc/04/74/78/343047478.db2.gz	XLHZEHXAJQUFIA-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
OC/C=C/C#CC#CCCCO	13433878	343034625	/nfs/dbraw/zinc/03/46/25/343034625.db2.gz	YVJTWYSELDKYAJ-FNORWQNLSA-N	0	0	164.204	0.314	10	30		ACEERN
CC(C)[NH2+][C@@H](CS)C(=O)[O-]	13472439	343035193	/nfs/dbraw/zinc/03/51/93/343035193.db2.gz	AIFYCUKWFYJXJO-YFKPBYRVSA-N	0	0	163.242	0.367	10	30		ACEERN
CC(C)(O)CC=O	14488906	343038602	/nfs/dbraw/zinc/03/86/02/343038602.db2.gz	FXFBPKDQLDOIRG-UHFFFAOYSA-N	0	0	102.133	0.346	10	30		ACEERN
C[C@H](CO)CC#N	14489045	343038848	/nfs/dbraw/zinc/03/88/48/343038848.db2.gz	ASRMXDBLGXVLGD-YFKPBYRVSA-N	0	0	99.133	0.528	10	30		ACEERN
CC(=O)OCCCC=O	14444569	343038914	/nfs/dbraw/zinc/03/89/14/343038914.db2.gz	OZTUJRSHRYXRFW-UHFFFAOYSA-N	0	0	130.143	0.529	10	30		ACEERN
C[C@H](S)[C@H](C)CO	14589092	343039044	/nfs/dbraw/zinc/03/90/44/343039044.db2.gz	RFMHFOPFUZZBAD-UHNVWZDZSA-N	0	0	120.217	0.933	10	30		ACEERN
C[C@H](S)[C@@H](C)CO	14589090	343039270	/nfs/dbraw/zinc/03/92/70/343039270.db2.gz	RFMHFOPFUZZBAD-WHFBIAKZSA-N	0	0	120.217	0.933	10	30		ACEERN
C=CC(=C)CO	14591208	343039349	/nfs/dbraw/zinc/03/93/49/343039349.db2.gz	LMYXCSGJPKDGLM-UHFFFAOYSA-N	0	0	84.118	0.721	10	30		ACEERN
CCOC(C)(C=O)OCC	14620051	343039402	/nfs/dbraw/zinc/03/94/02/343039402.db2.gz	BTZOMMNMPCJCCK-UHFFFAOYSA-N	0	0	146.186	0.975	10	30		ACEERN
O/N=C\c1cc(O)c(O)c(O)c1	14775537	343040067	/nfs/dbraw/zinc/04/00/67/343040067.db2.gz	RVFUDJNLYCVCNJ-BAQGIRSFSA-N	0	0	169.136	0.612	10	30		ACEERN
Cc1c([N+](=O)[O-])c(C/C=N/O)nn1C	15923414	343043238	/nfs/dbraw/zinc/04/32/38/343043238.db2.gz	PHWBRZCEXLJVMI-XBXARRHUSA-N	0	0	198.182	0.639	10	30		ACEERN
NN=Cc1cccnc1	17148270	343045931	/nfs/dbraw/zinc/04/59/31/343045931.db2.gz	GYQXSCHKZRKFQU-UHFFFAOYSA-N	0	0	121.143	0.374	10	30		ACEERN
N#CCN(C1CC1)C1COC1	17753753	343047421	/nfs/dbraw/zinc/04/74/21/343047421.db2.gz	HZTYXDJFLSFHCJ-UHFFFAOYSA-N	0	0	152.197	0.373	10	30		ACEERN
CC[C@@](C)(O)CN(C)CC#N	17667929	343047458	/nfs/dbraw/zinc/04/74/58/343047458.db2.gz	XLHZEHXAJQUFIA-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
CC1=CC(=O)C=C/C1=N\O	18099630	343047801	/nfs/dbraw/zinc/04/78/01/343047801.db2.gz	MSDYBZSZDFKGIH-BQYQJAHWSA-N	0	0	137.138	0.902	10	30		ACEERN
N#Cc1n[nH]c2c1[C@@H]1C[C@@H]1C2	19278791	343052822	/nfs/dbraw/zinc/05/28/22/343052822.db2.gz	OUHQIDZPIPTADY-RFZPGFLSSA-N	0	0	145.165	0.941	10	30		ACEERN
N#Cc1n[nH]c2c1[C@H]1C[C@H]1C2	19278789	343052903	/nfs/dbraw/zinc/05/29/03/343052903.db2.gz	OUHQIDZPIPTADY-WHFBIAKZSA-N	0	0	145.165	0.941	10	30		ACEERN
CC(C)N(C)CC#N	19471942	343055933	/nfs/dbraw/zinc/05/59/33/343055933.db2.gz	OKVCJTAEKCLWKS-UHFFFAOYSA-N	0	0	112.176	0.850	10	30		ACEERN
CN(CC=O)C(=O)c1ccccc1	19679318	343057922	/nfs/dbraw/zinc/05/79/22/343057922.db2.gz	NDDYDVVEILKJFK-UHFFFAOYSA-N	0	0	177.203	0.958	10	30		ACEERN
CN(CCC#N)CC(=O)NC(C)(C)C	19834182	343061477	/nfs/dbraw/zinc/06/14/77/343061477.db2.gz	KOZLTYPTXJCWIW-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
Cc1cc(=O)[nH]c(SCC#N)n1	19847660	343061799	/nfs/dbraw/zinc/06/17/99/343061799.db2.gz	GGFKRUVLGSOQTP-UHFFFAOYSA-N	0	0	181.220	0.694	10	30		ACEERN
CNC(=O)CNc1cccc(C#N)c1	20051477	343066375	/nfs/dbraw/zinc/06/63/75/343066375.db2.gz	ZLZOBSMIUZZOHL-UHFFFAOYSA-N	0	0	189.218	0.716	10	30		ACEERN
CN(C)S(=O)(=O)CCCC#N	20180167	343068621	/nfs/dbraw/zinc/06/86/21/343068621.db2.gz	GLHLVJODNAROTR-UHFFFAOYSA-N	0	0	176.241	0.182	10	30		ACEERN
C[N+](C)(C)CCCCC(=O)/C=N/[O-]	20275764	343070960	/nfs/dbraw/zinc/07/09/60/343070960.db2.gz	GOYSDACKOMCIHL-UHFFFAOYSA-O	0	0	187.263	0.892	10	30		ACEERN
C[C@H](Oc1cccc(C#N)c1)C(N)=O	20297336	343071382	/nfs/dbraw/zinc/07/13/82/343071382.db2.gz	ZOLKACZPWGMKKC-ZETCQYMHSA-N	0	0	190.202	0.811	10	30		ACEERN
CC1=NO[C@H](C=O)C1	20441833	343073546	/nfs/dbraw/zinc/07/35/46/343073546.db2.gz	UKLQDIRTJORSBC-YFKPBYRVSA-N	0	0	113.116	0.350	10	30		ACEERN
N#Cc1sccc1S(N)(=O)=O	20534643	343074340	/nfs/dbraw/zinc/07/43/40/343074340.db2.gz	KCRGEQMAQCRMTF-UHFFFAOYSA-N	0	0	188.233	0.267	10	30		ACEERN
COC(OC)[C@@H](C)[C@@H]1CO1	21371300	343075575	/nfs/dbraw/zinc/07/55/75/343075575.db2.gz	PFLRHDKHZWUKFG-WDSKDSINSA-N	0	0	146.186	0.640	10	30		ACEERN
CN(CC#N)C(=O)C1CC1	21416291	343075646	/nfs/dbraw/zinc/07/56/46/343075646.db2.gz	HILJCFADRRIXQG-UHFFFAOYSA-N	0	0	138.170	0.378	10	30		ACEERN
C[C@H](CC=O)C[N+](=O)[O-]	21994280	343077190	/nfs/dbraw/zinc/07/71/90/343077190.db2.gz	BYOSZULJWYKCQL-RXMQYKEDSA-N	0	0	131.131	0.488	10	30		ACEERN
C[C@]1(CO)C=CC(=O)CC1	21999079	343077763	/nfs/dbraw/zinc/07/77/63/343077763.db2.gz	MDZHAUYWLJDPTH-QMMMGPOBSA-N	0	0	140.182	0.904	10	30		ACEERN
CC[C@@H]1C(=O)OC[C@@H]1CC=O	22012961	343077813	/nfs/dbraw/zinc/07/78/13/343077813.db2.gz	ROZVCNIBONSAOG-BQBZGAKWSA-N	0	0	156.181	0.775	10	30		ACEERN
CC(C)[C@@H]([NH2+]CCC#N)C(=O)[O-]	22055190	343077989	/nfs/dbraw/zinc/07/79/89/343077989.db2.gz	RXNXODTWPQTIHO-SSDOTTSWSA-N	0	0	170.212	0.599	10	30	in-vitro	ACEERN
N#C[C@]1(N)COc2cc(O)ccc21	22163839	343079668	/nfs/dbraw/zinc/07/96/68/343079668.db2.gz	NRVLUAXWWOGWGD-VIFPVBQESA-N	0	0	176.175	0.462	10	30		ACEERN
Cc1cc(C)n(C[C@@H]2CO2)c(=O)n1	22167132	343079796	/nfs/dbraw/zinc/07/97/96/343079796.db2.gz	TWNWTWYKAULTJB-MRVPVSSYSA-N	0	0	180.207	0.259	10	30		ACEERN
Cc1cc(C)n(C[C@H]2CO2)c(=O)n1	22167135	343079883	/nfs/dbraw/zinc/07/98/83/343079883.db2.gz	TWNWTWYKAULTJB-QMMMGPOBSA-N	0	0	180.207	0.259	10	30		ACEERN
CC(C)(C)[C@@H](O)C#CCO	34334326	343116617	/nfs/dbraw/zinc/11/66/17/343116617.db2.gz	ZEKXNDHDGXFMDV-ZETCQYMHSA-N	0	0	142.198	0.389	10	30		ACEERN
C[C@H](O)C#Cc1cccnc1	22203561	343080693	/nfs/dbraw/zinc/08/06/93/343080693.db2.gz	QJZZXSSSVBGSGS-QMMMGPOBSA-N	0	0	147.177	0.814	10	30		ACEERN
C[C@H](O)C#Cc1ccncc1	22203551	343080827	/nfs/dbraw/zinc/08/08/27/343080827.db2.gz	RYPZEXFAFDHRMQ-QMMMGPOBSA-N	0	0	147.177	0.814	10	30		ACEERN
C[C@@H](O)C#Cc1ccncc1	22203548	343080869	/nfs/dbraw/zinc/08/08/69/343080869.db2.gz	RYPZEXFAFDHRMQ-MRVPVSSYSA-N	0	0	147.177	0.814	10	30		ACEERN
CC(=O)Nc1ccc(C#CCO)cc1	22203155	343080872	/nfs/dbraw/zinc/08/08/72/343080872.db2.gz	AWSCNILTZRNNFU-UHFFFAOYSA-N	0	0	189.214	0.989	10	30		ACEERN
C[C@](N)(C#N)c1ccccn1	22222107	343081356	/nfs/dbraw/zinc/08/13/56/343081356.db2.gz	ZKORBTZBSYQUKO-QMMMGPOBSA-N	0	0	147.181	0.779	10	30		ACEERN
Cc1cc(C)n(C[C@H]2CO2)n1	22223245	343081396	/nfs/dbraw/zinc/08/13/96/343081396.db2.gz	GKBKJXGAJKTEEP-QMMMGPOBSA-N	0	0	152.197	0.899	10	30		ACEERN
CC(C)Oc1n[nH]c(N)c1C#N	22223023	343081477	/nfs/dbraw/zinc/08/14/77/343081477.db2.gz	JDZWQYDGRBEKGI-UHFFFAOYSA-N	0	0	166.184	0.651	10	30		ACEERN
Cc1nn(C)cc1[C@@H]1CO1	23881103	343084808	/nfs/dbraw/zinc/08/48/08/343084808.db2.gz	VPGGMEQEGQFWNI-ZETCQYMHSA-N	0	0	138.170	0.800	10	30		ACEERN
Cc1nn(C)cc1[C@H]1CO1	23881108	343085041	/nfs/dbraw/zinc/08/50/41/343085041.db2.gz	VPGGMEQEGQFWNI-SSDOTTSWSA-N	0	0	138.170	0.800	10	30		ACEERN
N#Cc1cnn2c1NCC2	24339755	343085719	/nfs/dbraw/zinc/08/57/19/343085719.db2.gz	ZXWKIFZLRULDQS-UHFFFAOYSA-N	0	0	134.142	0.180	10	30		ACEERN
C#Cc1cnn2c1NCC2	24348721	343085764	/nfs/dbraw/zinc/08/57/64/343085764.db2.gz	MPFWZRRWMOIREU-UHFFFAOYSA-N	0	0	133.154	0.290	10	30		ACEERN
C#Cc1cnn2cccnc12	24729219	343086271	/nfs/dbraw/zinc/08/62/71/343086271.db2.gz	WYNISQPNPKATAK-UHFFFAOYSA-N	0	0	143.149	0.711	10	30		ACEERN
N#Cc1n[nH]c2c1COCC2	24732352	343086531	/nfs/dbraw/zinc/08/65/31/343086531.db2.gz	HXODHTVPBBUBQO-UHFFFAOYSA-N	0	0	149.153	0.354	10	30		ACEERN
N#CCN1CCC[C@@H]2C[C@@H]21	26321980	343088069	/nfs/dbraw/zinc/08/80/69/343088069.db2.gz	FTKZUOSJWAYTRZ-SFYZADRCSA-N	0	0	136.198	0.994	10	30		ACEERN
OCCN=C1COc2ccccc2N1	26506768	343088819	/nfs/dbraw/zinc/08/88/19/343088819.db2.gz	HABSYKLFKOOOTJ-UHFFFAOYSA-N	0	0	192.218	0.882	10	30		ACEERN
C#CCOc1ccc(C#N)cn1	26515536	343089260	/nfs/dbraw/zinc/08/92/60/343089260.db2.gz	KBKRQDCHZUCZCF-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
C[C@H](C#N)Cn1ccc([N+](=O)[O-])n1	26545175	343089697	/nfs/dbraw/zinc/08/96/97/343089697.db2.gz	MZKVOYOMHDKYBB-ZCFIWIBFSA-N	0	0	180.167	0.951	10	30		ACEERN
CCCCNC(=O)N1C[C@@H]1C#N	27557716	343091204	/nfs/dbraw/zinc/09/12/04/343091204.db2.gz	JHEWULWKJGXABE-RGENBBCFSA-N	0	0	167.212	0.704	10	30		ACEERN
CCCCNC(=O)N1C[C@H]1C#N	27557718	343091359	/nfs/dbraw/zinc/09/13/59/343091359.db2.gz	JHEWULWKJGXABE-DKSCNQEISA-N	0	0	167.212	0.704	10	30		ACEERN
Cc1noc(C#N)c1[N+](=O)[O-]	28385722	343091817	/nfs/dbraw/zinc/09/18/17/343091817.db2.gz	HSGPMBYGYXQXAA-UHFFFAOYSA-N	0	0	153.097	0.763	10	30		ACEERN
CN/N=C/c1ccc(O)cc1	28635866	343092525	/nfs/dbraw/zinc/09/25/25/343092525.db2.gz	RTVJTQRFSDCDEN-UXBLZVDNSA-N	0	0	150.181	0.946	10	30		ACEERN
COc1nc(N=[N+]=[N-])nc(OC)n1	31880072	343094358	/nfs/dbraw/zinc/09/43/58/343094358.db2.gz	SMNHXCCXAHLVEI-UHFFFAOYSA-N	0	0	182.143	0.831	10	30		ACEERN
C[C@H](C#N)CN(C)CCO	31945905	343094947	/nfs/dbraw/zinc/09/49/47/343094947.db2.gz	GKDIUYNECQOAGQ-SSDOTTSWSA-N	0	0	142.202	0.070	10	30		ACEERN
C/N=C(\C)OC	32152700	343098670	/nfs/dbraw/zinc/09/86/70/343098670.db2.gz	ZVSTUQXCWRZVJO-SNAWJCMRSA-N	0	0	87.122	0.681	10	30		ACEERN
C=CCNc1nnc(NCC=C)nn1	32184187	343100034	/nfs/dbraw/zinc/10/00/34/343100034.db2.gz	YCGNKCFJRWTAGK-UHFFFAOYSA-N	0	0	192.226	0.462	10	30		ACEERN
CC(=O)/C=C(/C)N1CCOCC1	32191584	343100453	/nfs/dbraw/zinc/10/04/53/343100453.db2.gz	ZDACEIWIDHEAHW-FPLPWBNLSA-N	0	0	169.224	0.811	10	30		ACEERN
CC1O[C@](C)(O)C(=O)C1=O	32190610	343100477	/nfs/dbraw/zinc/10/04/77/343100477.db2.gz	GMQUMWVEWMCMOQ-LURJTMIESA-N	0	0	144.126	0.084	10	30		ACEERN
CC1O[C@@](C)(O)C(=O)C1=O	32190612	343100549	/nfs/dbraw/zinc/10/05/49/343100549.db2.gz	GMQUMWVEWMCMOQ-ZCFIWIBFSA-N	0	0	144.126	0.084	10	30		ACEERN
N#Cc1oc(C#N)c(C#N)c1C#N	32207503	343100775	/nfs/dbraw/zinc/10/07/75/343100775.db2.gz	ZXDVJTCKSXUPAH-UHFFFAOYSA-N	0	0	168.115	0.766	10	30		ACEERN
C=CCC1OCCO1	32219523	343101335	/nfs/dbraw/zinc/10/13/35/343101335.db2.gz	URORFZFSRFKQKV-UHFFFAOYSA-N	0	0	114.144	0.935	10	30		ACEERN
O=C1C=C[C@H](O)CC1	32228552	343101855	/nfs/dbraw/zinc/10/18/55/343101855.db2.gz	AMFCFGFZMSQOIU-YFKPBYRVSA-N	0	0	112.128	0.266	10	30		ACEERN
C[C@H]1C[C@H]1c1nn(C)c(N)c1C#N	33358842	343104290	/nfs/dbraw/zinc/10/42/90/343104290.db2.gz	IZIPPIRYIOLQDS-NTSWFWBYSA-N	0	0	176.223	0.997	10	30		ACEERN
CNC(=S)CC#N	33373261	343104761	/nfs/dbraw/zinc/10/47/61/343104761.db2.gz	SLBFOWWXSWSMJR-UHFFFAOYSA-N	0	0	114.173	0.447	10	30		ACEERN
Cc1cccn(CC#N)c1=O	33513356	343105400	/nfs/dbraw/zinc/10/54/00/343105400.db2.gz	XUINUFAXFVUJMF-UHFFFAOYSA-N	0	0	148.165	0.680	10	30		ACEERN
Cc1[nH]c(=O)cc(O)c1C#N	33605245	343105491	/nfs/dbraw/zinc/10/54/91/343105491.db2.gz	OLTATMRIIFNCTG-UHFFFAOYSA-N	0	0	150.137	0.261	10	30		ACEERN
CC(=O)C#CN1CCCC1	33834936	343106890	/nfs/dbraw/zinc/10/68/90/343106890.db2.gz	IBZQXZXFLISRDE-UHFFFAOYSA-N	0	0	137.182	0.632	10	30		ACEERN
CC(=O)/C=C1\OC(=O)C=C1C	33845129	343107445	/nfs/dbraw/zinc/10/74/45/343107445.db2.gz	BMGQFUAFKFGDEI-DAXSKMNVSA-N	0	0	152.149	0.962	10	30		ACEERN
C(COC[C@H]1CO1)COC[C@H]1CO1	33902638	343107592	/nfs/dbraw/zinc/10/75/92/343107592.db2.gz	VLKXLWGYPOUERV-IUCAKERBSA-N	0	0	188.223	0.207	10	30		ACEERN
CC/C(C)=N/NC	33905191	343107738	/nfs/dbraw/zinc/10/77/38/343107738.db2.gz	VBCGYWVDRKKFET-FNORWQNLSA-N	0	0	100.165	0.992	10	30		ACEERN
C(COC[C@H]1CO1)COC[C@@H]1CO1	33902636	343107927	/nfs/dbraw/zinc/10/79/27/343107927.db2.gz	VLKXLWGYPOUERV-DTORHVGOSA-N	0	0	188.223	0.207	10	30		ACEERN
CC[C@@H](C)[NH2+][C@@H](CS)C(=O)[O-]	33985947	343108647	/nfs/dbraw/zinc/10/86/47/343108647.db2.gz	KSUIQWYMBPYNDQ-RITPCOANSA-N	0	0	177.269	0.758	10	30		ACEERN
CC[C@H](C)[NH2+][C@@H](CS)C(=O)[O-]	33985948	343108608	/nfs/dbraw/zinc/10/86/08/343108608.db2.gz	KSUIQWYMBPYNDQ-WDSKDSINSA-N	0	0	177.269	0.758	10	30		ACEERN
CC1=C(N2CCCC2)C(=O)CO1	33992177	343108908	/nfs/dbraw/zinc/10/89/08/343108908.db2.gz	JZVYOOSYROCPHU-UHFFFAOYSA-N	0	0	167.208	0.913	10	30		ACEERN
CCc1nnc(CC#N)[nH]1	34285366	343115629	/nfs/dbraw/zinc/11/56/29/343115629.db2.gz	CRUIRRJIRAJPFJ-UHFFFAOYSA-N	0	0	136.158	0.433	10	30		ACEERN
C[C@]1([C@@H]2CC(=O)[C@@]3(C)O[C@H]3C2)CO1	34060916	343109503	/nfs/dbraw/zinc/10/95/03/343109503.db2.gz	AAZBSMMZKADBBE-XCWAXFADSA-N	0	0	182.219	0.912	10	30		ACEERN
C#Cc1cnc(C)c(O)c1CO	34070465	343109527	/nfs/dbraw/zinc/10/95/27/343109527.db2.gz	IXBFPLHNJONHNA-UHFFFAOYSA-N	0	0	163.176	0.569	10	30		ACEERN
C=C(C)C(=O)N(C)CCO	34080231	343109750	/nfs/dbraw/zinc/10/97/50/343109750.db2.gz	KJWDFJXMZXZWTC-UHFFFAOYSA-N	0	0	143.186	0.013	10	30		ACEERN
C[C@@H](S)C#N	34102128	343110543	/nfs/dbraw/zinc/11/05/43/343110543.db2.gz	WRYBVNBPNIZGQQ-GSVOUGTGSA-N	0	0	87.147	0.828	10	30		ACEERN
C=CCCNC(C)=O	34102096	343110626	/nfs/dbraw/zinc/11/06/26/343110626.db2.gz	DSGQWDHZUIZVCR-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
C[C@H](S)C#N	34102127	343110631	/nfs/dbraw/zinc/11/06/31/343110631.db2.gz	WRYBVNBPNIZGQQ-VKHMYHEASA-N	0	0	87.147	0.828	10	30		ACEERN
C=C[C@H](O)C(OCC)OCC	34115388	343110998	/nfs/dbraw/zinc/11/09/98/343110998.db2.gz	DSZHIRKLQRADHJ-ZETCQYMHSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C[C@@H](O)C(OCC)OCC	34115387	343111032	/nfs/dbraw/zinc/11/10/32/343111032.db2.gz	DSZHIRKLQRADHJ-SSDOTTSWSA-N	0	0	160.213	0.932	10	30		ACEERN
C=CCCC(CO)CO	34128948	343111336	/nfs/dbraw/zinc/11/13/36/343111336.db2.gz	DCHNIFBEMXMKKG-UHFFFAOYSA-N	0	0	130.187	0.553	10	30		ACEERN
COC(C)(C)[C@@H]1CO1	34143870	343111549	/nfs/dbraw/zinc/11/15/49/343111549.db2.gz	BZCSQFMLNGDSJH-YFKPBYRVSA-N	0	0	116.160	0.810	10	30		ACEERN
N#CNC(=N)Nc1cccc(C#N)c1	34130433	343111642	/nfs/dbraw/zinc/11/16/42/343111642.db2.gz	NGLFPMBKAWVEBK-UHFFFAOYSA-N	0	0	185.190	0.766	10	30		ACEERN
C=CCOC(=O)OC[C@H]1CO1	34134745	343111664	/nfs/dbraw/zinc/11/16/64/343111664.db2.gz	WEVYNWIJRMVEMS-ZCFIWIBFSA-N	0	0	158.153	0.724	10	30		ACEERN
COC(C)(C)[C@H]1CO1	34143871	343111699	/nfs/dbraw/zinc/11/16/99/343111699.db2.gz	BZCSQFMLNGDSJH-RXMQYKEDSA-N	0	0	116.160	0.810	10	30		ACEERN
C=CCOC(=O)OC[C@@H]1CO1	34134743	343111750	/nfs/dbraw/zinc/11/17/50/343111750.db2.gz	WEVYNWIJRMVEMS-LURJTMIESA-N	0	0	158.153	0.724	10	30		ACEERN
CC[C@H](C)[C@@H](N)C#N	34144003	343111755	/nfs/dbraw/zinc/11/17/55/343111755.db2.gz	WYCYTTXKDCBDRD-WDSKDSINSA-N	0	0	112.176	0.883	10	30		ACEERN
C=C[C@H](C)[C@@H](O)[C@@H](C)CO	34161686	343112032	/nfs/dbraw/zinc/11/20/32/343112032.db2.gz	XHWFEANINCTWNL-BIIVOSGPSA-N	0	0	144.214	0.798	10	30		ACEERN
CC[C@H](C=O)OC	34156131	343112060	/nfs/dbraw/zinc/11/20/60/343112060.db2.gz	CERVLVANLTVGSM-RXMQYKEDSA-N	0	0	102.133	0.610	10	30		ACEERN
C=C[C@@H](C)[C@H](O)[C@@H](C)CO	34161688	343112204	/nfs/dbraw/zinc/11/22/04/343112204.db2.gz	XHWFEANINCTWNL-CSMHCCOUSA-N	0	0	144.214	0.798	10	30		ACEERN
C[C@@H](C=O)CCCCO	34179252	343112386	/nfs/dbraw/zinc/11/23/86/343112386.db2.gz	POVAULBJEYDCRZ-SSDOTTSWSA-N	0	0	130.187	0.984	10	30		ACEERN
C[C@H](C=O)CCCCO	34179251	343112578	/nfs/dbraw/zinc/11/25/78/343112578.db2.gz	POVAULBJEYDCRZ-ZETCQYMHSA-N	0	0	130.187	0.984	10	30		ACEERN
C#CCN1C(=O)CC[C@@H]1C	34192790	343113276	/nfs/dbraw/zinc/11/32/76/343113276.db2.gz	AXTFWTYUCLLLEO-ZETCQYMHSA-N	0	0	137.182	0.631	10	30		ACEERN
CC(=O)O[C@@H]1CC=CC1=O	34211529	343113655	/nfs/dbraw/zinc/11/36/55/343113655.db2.gz	IAQZQUFZWSAUCE-SSDOTTSWSA-N	0	0	140.138	0.447	10	30		ACEERN
CC(C)[C@@H](O)[C@H](C)C=O	34203995	343113738	/nfs/dbraw/zinc/11/37/38/343113738.db2.gz	QCIZYYYFUPFZGO-RNFRBKRXSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(=O)O[C@H]1CC=CC1=O	34211530	343113802	/nfs/dbraw/zinc/11/38/02/343113802.db2.gz	IAQZQUFZWSAUCE-ZETCQYMHSA-N	0	0	140.138	0.447	10	30		ACEERN
C[C@H]1CN1CCC#N	34224256	343114006	/nfs/dbraw/zinc/11/40/06/343114006.db2.gz	XEUMYCLYHUHOFN-UUEFVBAFSA-N	0	0	110.160	0.604	10	30		ACEERN
C[C@@H]1CN1CCC#N	34224255	343114020	/nfs/dbraw/zinc/11/40/20/343114020.db2.gz	XEUMYCLYHUHOFN-XPJFZRNWSA-N	0	0	110.160	0.604	10	30		ACEERN
C=C[C@H]1OCCC[C@@H]1O	34236114	343114220	/nfs/dbraw/zinc/11/42/20/343114220.db2.gz	CDQZNJSWJFGJRQ-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@H](O)CC(=O)CC(=O)OC	34224328	343114231	/nfs/dbraw/zinc/11/42/31/343114231.db2.gz	HWCBZRQYDQTNOA-LURJTMIESA-N	0	0	172.180	0.056	10	30		ACEERN
C/C=C/C(=O)[C@]1(C)CO1	34246011	343114477	/nfs/dbraw/zinc/11/44/77/343114477.db2.gz	SITWQDVQDHTTSL-SDLBARTOSA-N	0	0	126.155	0.921	10	30		ACEERN
CC(=O)O[C@@H]1C=CC(=O)CC1	34253135	343114479	/nfs/dbraw/zinc/11/44/79/343114479.db2.gz	KBIDPOQYMJNQCH-MRVPVSSYSA-N	0	0	154.165	0.837	10	30		ACEERN
C/C=C/C(=O)[C@@]1(C)CO1	34246013	343114587	/nfs/dbraw/zinc/11/45/87/343114587.db2.gz	SITWQDVQDHTTSL-KGGZQZJCSA-N	0	0	126.155	0.921	10	30		ACEERN
COc1cc(OC)nc(CC#N)n1	34325470	343116579	/nfs/dbraw/zinc/11/65/79/343116579.db2.gz	HEZNMWWWQSUIIS-UHFFFAOYSA-N	0	0	179.179	0.560	10	30		ACEERN
CC(C)(C)[C@H](O)C#CCO	34334324	343116701	/nfs/dbraw/zinc/11/67/01/343116701.db2.gz	ZEKXNDHDGXFMDV-SSDOTTSWSA-N	0	0	142.198	0.389	10	30		ACEERN
O=CC1(C=O)CCC1	34349866	343116973	/nfs/dbraw/zinc/11/69/73/343116973.db2.gz	VOCPJLGSIMEWHJ-UHFFFAOYSA-N	0	0	112.128	0.555	10	30		ACEERN
CC1=CC2(OCCO2)C1=O	34349643	343116976	/nfs/dbraw/zinc/11/69/76/343116976.db2.gz	IHMXDVDFORYRFK-UHFFFAOYSA-N	0	0	140.138	0.259	10	30		ACEERN
CC(C)C#CCO	34361540	343117372	/nfs/dbraw/zinc/11/73/72/343117372.db2.gz	GSSDYZXTFBSJBT-UHFFFAOYSA-N	0	0	98.145	0.638	10	30		ACEERN
C=C(C)C(=O)C(C)(C)O	34364847	343117428	/nfs/dbraw/zinc/11/74/28/343117428.db2.gz	TXLFTINZKIKDIC-UHFFFAOYSA-N	0	0	128.171	0.903	10	30		ACEERN
C=CCONC	34406186	343118248	/nfs/dbraw/zinc/11/82/48/343118248.db2.gz	YPKMZAKXAWZBKP-UHFFFAOYSA-N	0	0	87.122	0.323	10	30		ACEERN
CC[C@H](C)NC(=O)CS	34410485	343118439	/nfs/dbraw/zinc/11/84/39/343118439.db2.gz	JUENGJAAKVRTCK-YFKPBYRVSA-N	0	0	147.243	0.831	10	30		ACEERN
CC(C)CNC(=O)CS	34410483	343118549	/nfs/dbraw/zinc/11/85/49/343118549.db2.gz	IVUUEIADNWITQB-UHFFFAOYSA-N	0	0	147.243	0.688	10	30		ACEERN
CC[C@@H](C)NC(=O)CS	34410484	343118566	/nfs/dbraw/zinc/11/85/66/343118566.db2.gz	JUENGJAAKVRTCK-RXMQYKEDSA-N	0	0	147.243	0.831	10	30		ACEERN
CC(C)NC(=O)CS	34410481	343118676	/nfs/dbraw/zinc/11/86/76/343118676.db2.gz	HTAGYIGDUSMPNN-UHFFFAOYSA-N	0	0	133.216	0.441	10	30		ACEERN
O=C[C@H]1CCC[C@@H]1C=O	34474832	343119586	/nfs/dbraw/zinc/11/95/86/343119586.db2.gz	PYPZYWHXVRYDGD-RNFRBKRXSA-N	0	0	126.155	0.801	10	30		ACEERN
O=C[C@@H]1CCC[C@H]1C=O	34474831	343119641	/nfs/dbraw/zinc/11/96/41/343119641.db2.gz	PYPZYWHXVRYDGD-BQBZGAKWSA-N	0	0	126.155	0.801	10	30		ACEERN
CS(=O)(=O)OCC1=CCCCO1	34465808	343119708	/nfs/dbraw/zinc/11/97/08/343119708.db2.gz	KNMCPSTWPJBISF-UHFFFAOYSA-N	0	0	192.236	0.657	10	30		ACEERN
C[NH+](C)CCC#CC(=O)[O-]	34462895	343119724	/nfs/dbraw/zinc/11/97/24/343119724.db2.gz	FBHKZXMWDYVQIM-UHFFFAOYSA-N	0	0	141.170	0.026	10	30	in-vitro	ACEERN
O=C[C@H]1CCC[C@H]1C=O	34474829	343119753	/nfs/dbraw/zinc/11/97/53/343119753.db2.gz	PYPZYWHXVRYDGD-KNVOCYPGSA-N	0	0	126.155	0.801	10	30		ACEERN
C#CCNC(=O)c1cccnc1N	34489134	343120017	/nfs/dbraw/zinc/12/00/17/343120017.db2.gz	SPZVSXPZAITJQU-UHFFFAOYSA-N	0	0	175.191	0.027	10	30		ACEERN
O=C[C@H]1C[C@@H]1C=O	34478391	343120021	/nfs/dbraw/zinc/12/00/21/343120021.db2.gz	GWFLUFSOUNEMFG-RFZPGFLSSA-N	0	0	98.101	0.020	10	30		ACEERN
C=CCCN1C[C@@H](C)CS1(=O)=O	34500690	343120682	/nfs/dbraw/zinc/12/06/82/343120682.db2.gz	HCOUHQANEGHPHL-MRVPVSSYSA-N	0	0	189.280	0.844	10	30		ACEERN
C=CCCN1C[C@H](C)CS1(=O)=O	34500692	343120744	/nfs/dbraw/zinc/12/07/44/343120744.db2.gz	HCOUHQANEGHPHL-QMMMGPOBSA-N	0	0	189.280	0.844	10	30		ACEERN
C=C[C@H](CO)C(C)(C)O	34518812	343120895	/nfs/dbraw/zinc/12/08/95/343120895.db2.gz	ATDYYCGSARNBKM-ZCFIWIBFSA-N	0	0	130.187	0.552	10	30		ACEERN
C=C[C@H](OCOCCOC)[C@H](C)O	34545976	343121431	/nfs/dbraw/zinc/12/14/31/343121431.db2.gz	ZUDYAQBKNXXWSP-IUCAKERBSA-N	0	0	190.239	0.559	10	30		ACEERN
CC[C@@H](O)[C@@H](C)C#N	34566522	343121877	/nfs/dbraw/zinc/12/18/77/343121877.db2.gz	BXZISMPEMZVBMF-NTSWFWBYSA-N	0	0	113.160	0.917	10	30		ACEERN
CC(=O)OC[C@H]1OC1(C)C	34566741	343122188	/nfs/dbraw/zinc/12/21/88/343122188.db2.gz	RHBWCXMMVACVGM-ZCFIWIBFSA-N	0	0	144.170	0.727	10	30		ACEERN
CO[C@@H](C=O)[C@H]1COC(C)(C)O1	34589207	343122544	/nfs/dbraw/zinc/12/25/44/343122544.db2.gz	SUTDYTGUUOQMPB-NKWVEPMBSA-N	0	0	174.196	0.352	10	30		ACEERN
C=C(C)C(=O)N1CCOC1=O	34596369	343122813	/nfs/dbraw/zinc/12/28/13/343122813.db2.gz	LOPGOWFVFIUJAN-UHFFFAOYSA-N	0	0	155.153	0.541	10	30		ACEERN
C=C(COC(C)=O)C(=O)OCC	34596586	343123081	/nfs/dbraw/zinc/12/30/81/343123081.db2.gz	ORRNHFXTIFQQIA-UHFFFAOYSA-N	0	0	172.180	0.669	10	30		ACEERN
C=CCC(=O)N(C)C	34598847	343123085	/nfs/dbraw/zinc/12/30/85/343123085.db2.gz	CJVMAMILAMIPCO-UHFFFAOYSA-N	0	0	113.160	0.651	10	30		ACEERN
C=CC[C@@]1(C)C(=O)NC(=O)N(C)C1=O	34599693	343123110	/nfs/dbraw/zinc/12/31/10/343123110.db2.gz	QRZQZNBPIDAJNT-VIFPVBQESA-N	0	0	196.206	0.277	10	30		ACEERN
CC(C)OC(=O)C#CC(=O)OC(C)C	34597062	343123181	/nfs/dbraw/zinc/12/31/81/343123181.db2.gz	WGYNZBIFSWZNMA-UHFFFAOYSA-N	0	0	198.218	0.893	10	30		ACEERN
C=CC[C@]1(C)C(=O)NC(=O)N(C)C1=O	34599694	343123206	/nfs/dbraw/zinc/12/32/06/343123206.db2.gz	QRZQZNBPIDAJNT-SECBINFHSA-N	0	0	196.206	0.277	10	30		ACEERN
CC(C)[N@H+](C)CC#CC(=O)[O-]	34617757	343123476	/nfs/dbraw/zinc/12/34/76/343123476.db2.gz	GIBFDJDSTLZPCR-UHFFFAOYSA-N	0	0	155.197	0.415	10	30		ACEERN
C[C@H](OS(C)(=O)=O)C(F)(F)F	34614654	343123584	/nfs/dbraw/zinc/12/35/84/343123584.db2.gz	KWPIMEFDGBTQIL-VKHMYHEASA-N	0	0	192.158	0.913	10	30		ACEERN
COc1cc(CC#N)nc(N)n1	34769903	343125220	/nfs/dbraw/zinc/12/52/20/343125220.db2.gz	CNEDPPOYSVZSSW-UHFFFAOYSA-N	0	0	164.168	0.133	10	30		ACEERN
COc1cc(N)ccc1C(=O)NO	34885591	343125566	/nfs/dbraw/zinc/12/55/66/343125566.db2.gz	YFWBIHVKTHZHDA-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
C=C(C)CO	34827774	343125682	/nfs/dbraw/zinc/12/56/82/343125682.db2.gz	KTKIAXJNXVVQIS-UHFFFAOYSA-N	0	0	71.099	0.369	10	30	in-vitro	ACEERN
CCCN[C@H](C#N)c1cnn(C)c1	34939498	343126121	/nfs/dbraw/zinc/12/61/21/343126121.db2.gz	XQYICHDXLXAAGH-SECBINFHSA-N	0	0	178.239	0.984	10	30		ACEERN
N#CCn1ncc(=O)c2ccccc21	35179710	343129355	/nfs/dbraw/zinc/12/93/55/343129355.db2.gz	PDAFXXUVMPFXOR-UHFFFAOYSA-N	0	0	185.186	0.920	10	30		ACEERN
CC[C@H]1CN(CC#N)CCO1	35237058	343130222	/nfs/dbraw/zinc/13/02/22/343130222.db2.gz	ICTZIGTWMLAQTE-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CC[C@@H]1CN(CC#N)CCO1	35237057	343130261	/nfs/dbraw/zinc/13/02/61/343130261.db2.gz	ICTZIGTWMLAQTE-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C[C@H]1COCCN1CC#N	35237082	343130350	/nfs/dbraw/zinc/13/03/50/343130350.db2.gz	ZXPZAHJZPRIBJK-ZETCQYMHSA-N	0	0	140.186	0.231	10	30		ACEERN
COCCSC[C@H]1CO1	35322011	343132090	/nfs/dbraw/zinc/13/20/90/343132090.db2.gz	SCPHYHJWAUVMOO-ZCFIWIBFSA-N	0	0	148.227	0.765	10	30		ACEERN
Cc1cc(N)nc(C#N)c1O	35569787	343133255	/nfs/dbraw/zinc/13/32/55/343133255.db2.gz	AJBGDDHFRGBPBF-UHFFFAOYSA-N	0	0	149.153	0.550	10	30		ACEERN
Cc1nn(C)c(C)c1[C@@H](N)C#N	35611614	343135023	/nfs/dbraw/zinc/13/50/23/343135023.db2.gz	IWGIJQYUIDLZBF-ZETCQYMHSA-N	0	0	164.212	0.560	10	30		ACEERN
Cc1nn(C)c(C)c1[C@H](N)C#N	35611613	343135195	/nfs/dbraw/zinc/13/51/95/343135195.db2.gz	IWGIJQYUIDLZBF-SSDOTTSWSA-N	0	0	164.212	0.560	10	30		ACEERN
CN(CCO)c1ccc(C#N)cc1N	35674654	343136686	/nfs/dbraw/zinc/13/66/86/343136686.db2.gz	OPFMXKBRNUWXDF-UHFFFAOYSA-N	0	0	191.234	0.569	10	30		ACEERN
C[C@H](O)CNc1ccc(C#N)cc1N	35674757	343136756	/nfs/dbraw/zinc/13/67/56/343136756.db2.gz	LLZYWSVEYLCFSM-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
Cc1nn(CCC#N)c(C)c1N	35728298	343136977	/nfs/dbraw/zinc/13/69/77/343136977.db2.gz	IZVCHCBIJSQVSB-UHFFFAOYSA-N	0	0	164.212	0.996	10	30		ACEERN
Cc1nnc(CS)n1C	35696211	343137137	/nfs/dbraw/zinc/13/71/37/343137137.db2.gz	WSBTVRYMNFFWGY-UHFFFAOYSA-N	0	0	143.215	0.553	10	30		ACEERN
C[C@H](NC(=O)CC#N)[C@H]1CCCO1	35735014	343137454	/nfs/dbraw/zinc/13/74/54/343137454.db2.gz	WOLZDDMJVYRCCP-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
COC(=O)[C@@H](C)CN(C)CCC#N	35759422	343138381	/nfs/dbraw/zinc/13/83/81/343138381.db2.gz	GEQDMVIGCMUQFR-QMMMGPOBSA-N	0	0	184.239	0.641	10	30		ACEERN
COC(=O)[C@H](C)CN(C)CCC#N	35759424	343138562	/nfs/dbraw/zinc/13/85/62/343138562.db2.gz	GEQDMVIGCMUQFR-MRVPVSSYSA-N	0	0	184.239	0.641	10	30		ACEERN
C[C@H]1COCCN1C[C@@H]1CO1	35775766	343138909	/nfs/dbraw/zinc/13/89/09/343138909.db2.gz	FGEWBAMJXWVXOB-JGVFFNPUSA-N	0	0	157.213	0.106	10	30		ACEERN
C[C@H]1CN(C[C@@H]2CO2)[C@H](C)CO1	35784435	343139177	/nfs/dbraw/zinc/13/91/77/343139177.db2.gz	YSRUIFVMPLUFPD-HRDYMLBCSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@@H]1CN(C[C@@H]2CO2)[C@H](C)CO1	35784432	343139383	/nfs/dbraw/zinc/13/93/83/343139383.db2.gz	YSRUIFVMPLUFPD-IWSPIJDZSA-N	0	0	171.240	0.494	10	30		ACEERN
CC1=CC(=O)CC[C@@H]1O	35784015	343139466	/nfs/dbraw/zinc/13/94/66/343139466.db2.gz	WKQJUGGDSJNWNG-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
C[C@H](Nc1cc(C#N)ccn1)C(N)=O	35795740	343139832	/nfs/dbraw/zinc/13/98/32/343139832.db2.gz	KRLNFVLTZFNYIY-LURJTMIESA-N	0	0	190.206	0.239	10	30		ACEERN
C=C[C@@H](O)[C@H]1CCC(=O)O1	35881853	343139946	/nfs/dbraw/zinc/13/99/46/343139946.db2.gz	AXMGOYPSJGHRKZ-PHDIDXHHSA-N	0	0	142.154	0.239	10	30		ACEERN
CC1(C)CN(C[C@H]2CO2)CCO1	36232451	343142154	/nfs/dbraw/zinc/14/21/54/343142154.db2.gz	DWMPJMHBFGPGPU-QMMMGPOBSA-N	0	0	171.240	0.496	10	30		ACEERN
CNC1(C#N)CCOCC1	36305013	343143210	/nfs/dbraw/zinc/14/32/10/343143210.db2.gz	REHYPCRCNMIAOF-UHFFFAOYSA-N	0	0	140.186	0.279	10	30		ACEERN
CC[C@@H]1COCCN1CC#N	36326339	343143726	/nfs/dbraw/zinc/14/37/26/343143726.db2.gz	DJRZEISPPJTVMM-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
CN(CC#N)C1CCOCC1	36321100	343143865	/nfs/dbraw/zinc/14/38/65/343143865.db2.gz	NIYAXEBKPPZFIO-UHFFFAOYSA-N	0	0	154.213	0.621	10	30		ACEERN
C=C(C)C[C@H](O)CO	36419598	343144993	/nfs/dbraw/zinc/14/49/93/343144993.db2.gz	NXZZUZZMFUSSKE-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
COC(=O)[C@@H]1C=CC(=O)CC1	36404123	343144906	/nfs/dbraw/zinc/14/49/06/343144906.db2.gz	UVDNBPZBGMVZBV-ZCFIWIBFSA-N	0	0	154.165	0.695	10	30		ACEERN
COC(=O)[C@H]1C=CC(=O)CC1	36404122	343144954	/nfs/dbraw/zinc/14/49/54/343144954.db2.gz	UVDNBPZBGMVZBV-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
C=C(C)C[C@@H](O)CO	36419599	343145008	/nfs/dbraw/zinc/14/50/08/343145008.db2.gz	NXZZUZZMFUSSKE-ZCFIWIBFSA-N	0	0	116.160	0.306	10	30		ACEERN
CCS(=O)(=O)[C@H](C)C=O	36419730	343145193	/nfs/dbraw/zinc/14/51/93/343145193.db2.gz	BSLXMRFCXWTSOR-RXMQYKEDSA-N	0	0	150.199	0.009	10	30		ACEERN
CCS(=O)(=O)[C@@H](C)C=O	36419729	343145185	/nfs/dbraw/zinc/14/51/85/343145185.db2.gz	BSLXMRFCXWTSOR-YFKPBYRVSA-N	0	0	150.199	0.009	10	30		ACEERN
COC(=O)CC1=CC(=O)CO1	36436823	343145210	/nfs/dbraw/zinc/14/52/10/343145210.db2.gz	JKBDMSSOTXPZMK-UHFFFAOYSA-N	0	0	156.137	0.033	10	30		ACEERN
CC1=CC(=O)[C@@H](O)CC1	36419607	343145348	/nfs/dbraw/zinc/14/53/48/343145348.db2.gz	XMUMCUPQYQSARY-LURJTMIESA-N	0	0	126.155	0.657	10	30		ACEERN
C=CC[N@@H+](C)CC#CC(=O)[O-]	36437699	343145689	/nfs/dbraw/zinc/14/56/89/343145689.db2.gz	KXQUWHBHHOEVQS-UHFFFAOYSA-N	0	0	153.181	0.192	10	30		ACEERN
C[C@H](C#N)CN1CCC(O)CC1	36667605	343146935	/nfs/dbraw/zinc/14/69/35/343146935.db2.gz	RTIAHYNVHAWUQW-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)CN1C(=O)CCC1=O	36668287	343147220	/nfs/dbraw/zinc/14/72/20/343147220.db2.gz	IGBCPIDVBNYSNE-ZCFIWIBFSA-N	0	0	166.180	0.295	10	30		ACEERN
CC[C@H](CC#N)N1CCNC(=O)C1	36668758	343147261	/nfs/dbraw/zinc/14/72/61/343147261.db2.gz	QUABEKAFYVPTMM-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H](C#N)CSc1nnnn1C	36667933	343147282	/nfs/dbraw/zinc/14/72/82/343147282.db2.gz	SWNDCIARUPFUCY-RXMQYKEDSA-N	0	0	183.240	0.462	10	30		ACEERN
C#CCNC[C@@H](C)C#N	36667902	343147329	/nfs/dbraw/zinc/14/73/29/343147329.db2.gz	KALLXPUDBDTDRF-ZETCQYMHSA-N	0	0	122.171	0.369	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC(=O)C1	36668756	343147336	/nfs/dbraw/zinc/14/73/36/343147336.db2.gz	QUABEKAFYVPTMM-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@H](C#N)CN1CCC(O)CC1	36667607	343147339	/nfs/dbraw/zinc/14/73/39/343147339.db2.gz	RTIAHYNVHAWUQW-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)CN1CCC(CO)CC1	36677048	343147669	/nfs/dbraw/zinc/14/76/69/343147669.db2.gz	NVZAZBXBJAZPHQ-SECBINFHSA-N	0	0	182.267	0.850	10	30		ACEERN
Cc1nn(C)c(N(C)CCC#N)c1N	36748979	343148485	/nfs/dbraw/zinc/14/84/85/343148485.db2.gz	RZZHBCWQSQIZFC-UHFFFAOYSA-N	0	0	193.254	0.661	10	30		ACEERN
CN(C(=O)CO)C1(C#N)CCCCC1	36757638	343149171	/nfs/dbraw/zinc/14/91/71/343149171.db2.gz	BJBCOSZVLLVNOW-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
CC[C@@H]1CN(C[C@@H]2CO2)CCO1	36769754	343149446	/nfs/dbraw/zinc/14/94/46/343149446.db2.gz	XFIMRGBOWUOSJP-RKDXNWHRSA-N	0	0	171.240	0.496	10	30		ACEERN
CC[C@H]1CN(C[C@@H]2CO2)CCO1	36769755	343149456	/nfs/dbraw/zinc/14/94/56/343149456.db2.gz	XFIMRGBOWUOSJP-DTWKUNHWSA-N	0	0	171.240	0.496	10	30		ACEERN
Cc1nn(CC#N)c(C)c1C=O	36868053	343151282	/nfs/dbraw/zinc/15/12/82/343151282.db2.gz	ONLIWSPPAAZNEF-UHFFFAOYSA-N	0	0	163.180	0.836	10	30		ACEERN
Cc1noc(C)c1/C(N)=N\O	36893252	343153415	/nfs/dbraw/zinc/15/34/15/343153415.db2.gz	JFEPKMYXDAKZOH-UHFFFAOYSA-N	0	0	155.157	0.386	10	30		ACEERN
CC(C)N[C@H](C#N)[C@@H]1CCOC1	36924683	343154664	/nfs/dbraw/zinc/15/46/64/343154664.db2.gz	WMLZTYDKXKUPSB-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)N[C@@H](C#N)[C@@H]1CCOC1	36924682	343154690	/nfs/dbraw/zinc/15/46/90/343154690.db2.gz	WMLZTYDKXKUPSB-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)N[C@@]1(C#N)CN2CCC1CC2	36924626	343154773	/nfs/dbraw/zinc/15/47/73/343154773.db2.gz	UDVMSLDACYEANU-NSHDSACASA-N	0	0	193.294	0.972	10	30		ACEERN
CNC(=O)c1ccc(/C(N)=N/O)cc1	36929666	343155022	/nfs/dbraw/zinc/15/50/22/343155022.db2.gz	BSRLDSQSXWYVFR-UHFFFAOYSA-N	0	0	193.206	0.141	10	30		ACEERN
C[C@H]1CCCN(C(=O)C/C(N)=N/O)C1	36929678	343155069	/nfs/dbraw/zinc/15/50/69/343155069.db2.gz	ZOEBFNBIONHIJS-ZETCQYMHSA-N	0	0	199.254	0.381	10	30		ACEERN
C[C@H](O)C(=O)Nc1ccccc1C#N	36949554	343155956	/nfs/dbraw/zinc/15/59/56/343155956.db2.gz	SCVWAHIVLTUAAZ-ZETCQYMHSA-N	0	0	190.202	0.878	10	30		ACEERN
C[C@H](C#N)CN1C(=O)CN(C)C1=O	36984910	343156694	/nfs/dbraw/zinc/15/66/94/343156694.db2.gz	FHTRBOXMSWBIFE-ZCFIWIBFSA-N	0	0	181.195	0.040	10	30		ACEERN
C[C@H](C#N)CN1CCOC1=O	36986609	343156803	/nfs/dbraw/zinc/15/68/03/343156803.db2.gz	HHCSSEIPOGPYRI-ZCFIWIBFSA-N	0	0	154.169	0.598	10	30		ACEERN
CN(CCC#N)C1CC1	37023749	343157883	/nfs/dbraw/zinc/15/78/83/343157883.db2.gz	YMFCIEIMEUNZJG-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
CN(CC#N)C1CC1	37023759	343158001	/nfs/dbraw/zinc/15/80/01/343158001.db2.gz	NQXFTFJMHSRVAD-UHFFFAOYSA-N	0	0	110.160	0.604	10	30		ACEERN
CN1CCN([C@H]2CCC[C@H]2C#N)CC1	37145738	343160793	/nfs/dbraw/zinc/16/07/93/343160793.db2.gz	QZPJMWSLGFIUIJ-QWRGUYRKSA-N	0	0	193.294	0.926	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1CCNC(=O)C1	37146396	343160798	/nfs/dbraw/zinc/16/07/98/343160798.db2.gz	DJPWWLPFANACNP-IUCAKERBSA-N	0	0	193.250	0.110	10	30		ACEERN
CN1CCN([C@@H]2CCC[C@@H]2C#N)CC1	37145735	343160829	/nfs/dbraw/zinc/16/08/29/343160829.db2.gz	QZPJMWSLGFIUIJ-GHMZBOCLSA-N	0	0	193.294	0.926	10	30		ACEERN
CN1CCN([C@H]2CCC[C@@H]2C#N)CC1	37145736	343160961	/nfs/dbraw/zinc/16/09/61/343160961.db2.gz	QZPJMWSLGFIUIJ-MNOVXSKESA-N	0	0	193.294	0.926	10	30		ACEERN
CN1CCN([C@@H]2CCC[C@H]2C#N)CC1	37145737	343161046	/nfs/dbraw/zinc/16/10/46/343161046.db2.gz	QZPJMWSLGFIUIJ-WDEREUQCSA-N	0	0	193.294	0.926	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1CCNC(=O)C1	37146394	343161154	/nfs/dbraw/zinc/16/11/54/343161154.db2.gz	DJPWWLPFANACNP-DTWKUNHWSA-N	0	0	193.250	0.110	10	30		ACEERN
CNC(=O)CNc1cc(C#N)ccn1	37208119	343162875	/nfs/dbraw/zinc/16/28/75/343162875.db2.gz	LSPFAXWGFKOPCF-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
CNC(=O)CNc1ccc(C#N)cn1	37208029	343162922	/nfs/dbraw/zinc/16/29/22/343162922.db2.gz	DDGUSHXTMFDSEX-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
C[C@H](CC#N)C(N)=O	37227490	343163328	/nfs/dbraw/zinc/16/33/28/343163328.db2.gz	QFAODSNDORDXRU-SCSAIBSYSA-N	0	0	112.132	0.021	10	30		ACEERN
CN(CC(N)=O)[C@H]1CCCC[C@@H]1C#N	37268498	343164555	/nfs/dbraw/zinc/16/45/55/343164555.db2.gz	HUAIYXKFJFOYHZ-BDAKNGLRSA-N	0	0	195.266	0.486	10	30		ACEERN
CN(CC(N)=O)[C@@H]1CCC[C@@H]1C#N	37268492	343164628	/nfs/dbraw/zinc/16/46/28/343164628.db2.gz	ODLZPMOXRUYKEP-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
CN(CC(N)=O)c1ccccc1C#N	37269148	343164746	/nfs/dbraw/zinc/16/47/46/343164746.db2.gz	BLERDKMINYWAMX-UHFFFAOYSA-N	0	0	189.218	0.480	10	30		ACEERN
CN(CC(N)=O)[C@@H]1CCCC[C@@H]1C#N	37268496	343164831	/nfs/dbraw/zinc/16/48/31/343164831.db2.gz	HUAIYXKFJFOYHZ-RKDXNWHRSA-N	0	0	195.266	0.486	10	30		ACEERN
CN(CC(N)=O)[C@H]1CCC[C@@H]1C#N	37268494	343164889	/nfs/dbraw/zinc/16/48/89/343164889.db2.gz	ODLZPMOXRUYKEP-SFYZADRCSA-N	0	0	181.239	0.096	10	30		ACEERN
CNC(=O)CN(C)[C@@H]1CCC[C@@H]1C#N	37270599	343165341	/nfs/dbraw/zinc/16/53/41/343165341.db2.gz	ACNYERFIROWGTJ-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)CN(C)[C@H]1CCC[C@@H]1C#N	37270601	343165445	/nfs/dbraw/zinc/16/54/45/343165445.db2.gz	ACNYERFIROWGTJ-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CN(C)C1(C#N)CCC1	37354706	343165701	/nfs/dbraw/zinc/16/57/01/343165701.db2.gz	ZZEAKIPYKTYAIS-UHFFFAOYSA-N	0	0	124.187	0.994	10	30		ACEERN
CNC(=O)c1cccc(C#CCO)c1	37473157	343170260	/nfs/dbraw/zinc/17/02/60/343170260.db2.gz	BVNKDXUDHPEDJE-UHFFFAOYSA-N	0	0	189.214	0.390	10	30		ACEERN
CNC(=O)c1ccccc1C#CCO	37473156	343170430	/nfs/dbraw/zinc/17/04/30/343170430.db2.gz	MWTUBCUYSJXINQ-UHFFFAOYSA-N	0	0	189.214	0.390	10	30		ACEERN
CNC=CC(C)=O	37633457	343172710	/nfs/dbraw/zinc/17/27/10/343172710.db2.gz	FMNOCGZHRUSUJS-ONEGZZNKSA-N	0	0	99.133	0.309	10	30		ACEERN
CCC#CC(=O)N(C)C	37632156	343172718	/nfs/dbraw/zinc/17/27/18/343172718.db2.gz	NMUZTYZWXBHYGY-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
COC(=O)CN(CCC#N)CCC#N	37637625	343172914	/nfs/dbraw/zinc/17/29/14/343172914.db2.gz	DCPTVTLKHWJLEJ-UHFFFAOYSA-N	0	0	195.222	0.289	10	30		ACEERN
CC#CCS	37628993	343173047	/nfs/dbraw/zinc/17/30/47/343173047.db2.gz	DOTDYMADMQAALT-UHFFFAOYSA-N	0	0	86.159	0.940	10	30		ACEERN
C#CC(=C)OC	37628846	343173050	/nfs/dbraw/zinc/17/30/50/343173050.db2.gz	SYYKUPKSKSHFEN-UHFFFAOYSA-N	0	0	82.102	0.780	10	30		ACEERN
Cc1cccc(=O)n1C[C@H]1CO1	37670224	343173509	/nfs/dbraw/zinc/17/35/09/343173509.db2.gz	BGMUCKWAZBMTTH-QMMMGPOBSA-N	0	0	165.192	0.556	10	30		ACEERN
Cc1cnn(C[C@@H]2CO2)c1	37677245	343173717	/nfs/dbraw/zinc/17/37/17/343173717.db2.gz	YPUNQLNHOYJCED-SSDOTTSWSA-N	0	0	138.170	0.590	10	30		ACEERN
CN(CCC#N)[C@@H]1CCC[C@@H]1O	37690275	343174765	/nfs/dbraw/zinc/17/47/65/343174765.db2.gz	PRKUVTOETPUATD-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
CN(CCC#N)[C@H]1CCC[C@@H]1O	37690276	343174785	/nfs/dbraw/zinc/17/47/85/343174785.db2.gz	PRKUVTOETPUATD-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CCC(=O)NCC#N	37714220	343176554	/nfs/dbraw/zinc/17/65/54/343176554.db2.gz	GQBVVQKSHNPODQ-UHFFFAOYSA-N	0	0	112.132	0.036	10	30		ACEERN
CCCNC(=O)NCC#N	37714343	343176559	/nfs/dbraw/zinc/17/65/59/343176559.db2.gz	FXWBSEIXDNOLCC-UHFFFAOYSA-N	0	0	141.174	0.219	10	30		ACEERN
N#CCNC(=O)C1CCC1	37714197	343176586	/nfs/dbraw/zinc/17/65/86/343176586.db2.gz	XDHIHVIIKAOBNP-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)NCC#N	37714205	343176625	/nfs/dbraw/zinc/17/66/25/343176625.db2.gz	GYTPECLLOALXHE-NTSWFWBYSA-N	0	0	138.170	0.282	10	30		ACEERN
N#CCNC(=O)CCc1ccco1	37714311	343176627	/nfs/dbraw/zinc/17/66/27/343176627.db2.gz	HVCVUCJIGYBBRX-UHFFFAOYSA-N	0	0	178.191	0.852	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)NCC#N	37714203	343176665	/nfs/dbraw/zinc/17/66/65/343176665.db2.gz	GYTPECLLOALXHE-WDSKDSINSA-N	0	0	138.170	0.282	10	30		ACEERN
Cc1cccc(C(=O)NCC#N)n1	37714262	343176782	/nfs/dbraw/zinc/17/67/82/343176782.db2.gz	GUDZTIFEVNDYQX-UHFFFAOYSA-N	0	0	175.191	0.643	10	30		ACEERN
CCCC(=O)NCC#N	37714228	343176801	/nfs/dbraw/zinc/17/68/01/343176801.db2.gz	MKOMVBQWHPSQKW-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
Cc1cc(/C(N)=N/O)ccc1O	37734156	343177200	/nfs/dbraw/zinc/17/72/00/343177200.db2.gz	FEAKIOGJIPJZCC-UHFFFAOYSA-N	0	0	166.180	0.795	10	30		ACEERN
CN(CCO)c1ccccc1C#N	37855073	343178925	/nfs/dbraw/zinc/17/89/25/343178925.db2.gz	ZJECMIKDEZVJBM-UHFFFAOYSA-N	0	0	176.219	0.987	10	30		ACEERN
CN(CCO)[C@H]1CCC[C@@H]1C#N	37899291	343179640	/nfs/dbraw/zinc/17/96/40/343179640.db2.gz	XHWAWOBJZHXELY-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](CC#N)N(C)CCO	37899317	343179771	/nfs/dbraw/zinc/17/97/71/343179771.db2.gz	FNMMZWZMIOUBAY-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
CN(CCO)[C@@H]1CCC[C@@H]1C#N	37899290	343179970	/nfs/dbraw/zinc/17/99/70/343179970.db2.gz	XHWAWOBJZHXELY-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
CN(CCC#N)CCC(=O)N(C)C	37897968	343179984	/nfs/dbraw/zinc/17/99/84/343179984.db2.gz	AAVWJMJXQQZNDD-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
C[C@H]1CCCN1CC#N	37910722	343180314	/nfs/dbraw/zinc/18/03/14/343180314.db2.gz	KFKYAPHITBFAPH-ZETCQYMHSA-N	0	0	124.187	0.994	10	30		ACEERN
C[C@H]1CCCN1C(=O)C/C(N)=N/O	37912446	343181053	/nfs/dbraw/zinc/18/10/53/343181053.db2.gz	MROMLGIVPQFLSH-LURJTMIESA-N	0	0	185.227	0.134	10	30		ACEERN
CN(CC1CC1)C(=O)CC#N	37926090	343182249	/nfs/dbraw/zinc/18/22/49/343182249.db2.gz	NOLJNBZKTDAOJI-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
C[C@H](C#N)NCC1CC1	37946913	343182460	/nfs/dbraw/zinc/18/24/60/343182460.db2.gz	QAGWNQSQUJEMEF-ZCFIWIBFSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@H](C#N)NC[C@@H]1CCCO1	37940173	343182529	/nfs/dbraw/zinc/18/25/29/343182529.db2.gz	DLMVTNGQOJVNAW-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)NC[C@H]1CCCO1	37940175	343182666	/nfs/dbraw/zinc/18/26/66/343182666.db2.gz	DLMVTNGQOJVNAW-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
Cc1ccc(N)c(C(=O)NO)c1	38212609	343185507	/nfs/dbraw/zinc/18/55/07/343185507.db2.gz	IQDWVVXCXRBLPJ-UHFFFAOYSA-N	0	0	166.180	0.696	10	30		ACEERN
CCCC#CC=O	38220101	343185544	/nfs/dbraw/zinc/18/55/44/343185544.db2.gz	IUPHFACLDYMBNL-UHFFFAOYSA-N	0	0	96.129	0.989	10	30		ACEERN
CC(C)C#CC=O	38244885	343185869	/nfs/dbraw/zinc/18/58/69/343185869.db2.gz	YXHSGWDKNZHUED-UHFFFAOYSA-N	0	0	96.129	0.845	10	30		ACEERN
C=C[C@@H](O)CCCC(=O)OC	38246828	343186037	/nfs/dbraw/zinc/18/60/37/343186037.db2.gz	IQQAYKIFEFWVPV-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
CCCNC(=O)CS	38265235	343186210	/nfs/dbraw/zinc/18/62/10/343186210.db2.gz	SJKREZXAJDSKQQ-UHFFFAOYSA-N	0	0	133.216	0.442	10	30		ACEERN
O=CCC1(O)CCCC1	38265173	343186313	/nfs/dbraw/zinc/18/63/13/343186313.db2.gz	BAQUYISAKQRSKI-UHFFFAOYSA-N	0	0	128.171	0.881	10	30		ACEERN
C#CCOCC#CCOCC=C	38251138	343186315	/nfs/dbraw/zinc/18/63/15/343186315.db2.gz	PRFHGAQEFJLOAA-UHFFFAOYSA-N	0	0	164.204	0.842	10	30		ACEERN
CC1(C)OC[C@H]([C@H]2CO2)O1	38292423	343186552	/nfs/dbraw/zinc/18/65/52/343186552.db2.gz	VFFXYLYACPOCSJ-PHDIDXHHSA-N	0	0	144.170	0.537	10	30		ACEERN
CC[C@](C)(O)C=O	38281910	343186564	/nfs/dbraw/zinc/18/65/64/343186564.db2.gz	MEHIGMLPKIJWEA-YFKPBYRVSA-N	0	0	102.133	0.346	10	30		ACEERN
C=C[C@H]1OC(=O)C(C)(C)[C@H]1O	38282158	343186677	/nfs/dbraw/zinc/18/66/77/343186677.db2.gz	DHIJECPONJGKEO-RITPCOANSA-N	0	0	156.181	0.485	10	30		ACEERN
CC#CC1(O)CCC1	38312117	343186959	/nfs/dbraw/zinc/18/69/59/343186959.db2.gz	GJYPYRSJCOYZMU-UHFFFAOYSA-N	0	0	110.156	0.925	10	30		ACEERN
COC(=O)C(=O)C#Cc1ccccc1	38325113	343187254	/nfs/dbraw/zinc/18/72/54/343187254.db2.gz	CNWKUCODHXBNNS-UHFFFAOYSA-N	0	0	188.182	0.780	10	30		ACEERN
C=C(C(=O)OC)[C@H](O)/C=C/C	38433830	343188340	/nfs/dbraw/zinc/18/83/40/343188340.db2.gz	HXKXWULFOVTYRR-SMMXGFFBSA-N	0	0	156.181	0.653	10	30		ACEERN
C/C=C/C(=O)C(C)(C)O	38522577	343188659	/nfs/dbraw/zinc/18/86/59/343188659.db2.gz	BOICBTFXAYDYLD-SNAWJCMRSA-N	0	0	128.171	0.903	10	30		ACEERN
CC[C@H]1C(=O)OC[C@@H]1CC=O	38582530	343189220	/nfs/dbraw/zinc/18/92/20/343189220.db2.gz	ROZVCNIBONSAOG-NKWVEPMBSA-N	0	0	156.181	0.775	10	30		ACEERN
C/C=C1/C(=O)OC[C@H]1CC=O	38759758	343190195	/nfs/dbraw/zinc/19/01/95/343190195.db2.gz	KKHYJKATIMBATC-XUDNXDRUSA-N	0	0	154.165	0.695	10	30		ACEERN
C=C[C@H]1CCC(=O)[C@H]1C(=O)OC	38760300	343190230	/nfs/dbraw/zinc/19/02/30/343190230.db2.gz	RHSSQVDHAKRQNF-XPUUQOCRSA-N	0	0	168.192	0.941	10	30		ACEERN
C=C[C@H]1CCC(=O)[C@@H]1C(=O)OC	38760296	343190282	/nfs/dbraw/zinc/19/02/82/343190282.db2.gz	RHSSQVDHAKRQNF-POYBYMJQSA-N	0	0	168.192	0.941	10	30		ACEERN
CC[C@H](S)[C@H]([NH3+])C(=O)[O-]	38809977	343190602	/nfs/dbraw/zinc/19/06/02/343190602.db2.gz	TWZJAGBBDVXEJX-IMJSIDKUSA-N	0	0	149.215	0.107	10	30		ACEERN
CCCC/C=N/NC(N)=S	38822781	343191069	/nfs/dbraw/zinc/19/10/69/343191069.db2.gz	NTQUESFHAZWZFH-VMPITWQZSA-N	0	0	159.258	0.996	10	30		ACEERN
C/C=N/OC	38821096	343191077	/nfs/dbraw/zinc/19/10/77/343191077.db2.gz	KAAHHLOYOIUHHH-ONEGZZNKSA-N	0	0	73.095	0.639	10	30		ACEERN
CN/N=C/C(C)C	38822745	343191134	/nfs/dbraw/zinc/19/11/34/343191134.db2.gz	QLVOGAHIAVPTFB-QPJJXVBHSA-N	0	0	100.165	0.848	10	30		ACEERN
CC(=O)ONC(=N)c1cccnc1	38825884	343191145	/nfs/dbraw/zinc/19/11/45/343191145.db2.gz	PVLUBQFJUMTXOO-UHFFFAOYSA-N	0	0	179.179	0.265	10	30		ACEERN
C[C@@H](C=O)C(C)(C)O	38864254	343191458	/nfs/dbraw/zinc/19/14/58/343191458.db2.gz	IMELMGSFBHXINN-YFKPBYRVSA-N	0	0	116.160	0.592	10	30		ACEERN
C=C(C)C[C@H]1O[C@@H]1CO	38878801	343191545	/nfs/dbraw/zinc/19/15/45/343191545.db2.gz	ZDEHNTHRFSDOSO-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
Cc1ccn2cnc(C#N)c2n1	38885909	343191994	/nfs/dbraw/zinc/19/19/94/343191994.db2.gz	XJCQYPIMCQDCBM-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CCC(CC)[C@H](O)C#CC(=O)OC	38950154	343192261	/nfs/dbraw/zinc/19/22/61/343192261.db2.gz	ZEEYNZNTDNRALH-SECBINFHSA-N	0	0	184.235	0.960	10	30		ACEERN
CCC(CC)[C@@H](O)C#CC(=O)OC	38950155	343192315	/nfs/dbraw/zinc/19/23/15/343192315.db2.gz	ZEEYNZNTDNRALH-VIFPVBQESA-N	0	0	184.235	0.960	10	30		ACEERN
C[C@@H]1C(=O)CC[C@H]1C=O	38972840	343192600	/nfs/dbraw/zinc/19/26/00/343192600.db2.gz	PORSLRXAINXJMJ-WDSKDSINSA-N	0	0	126.155	0.801	10	30		ACEERN
Cn1c(C#N)nc2ccccc2c1=O	39038904	343193188	/nfs/dbraw/zinc/19/31/88/343193188.db2.gz	KHPYVOTXQCRANC-UHFFFAOYSA-N	0	0	185.186	0.805	10	30		ACEERN
C=CCNc1nc(N)nc(Cl)c1N	39039392	343193305	/nfs/dbraw/zinc/19/33/05/343193305.db2.gz	LVBZHKOYEVGKEY-UHFFFAOYSA-N	0	0	199.645	0.892	10	30		ACEERN
Cc1ccncc1[C@H](N)C#N	39051483	343193574	/nfs/dbraw/zinc/19/35/74/343193574.db2.gz	QMUKHWHPWJCGNE-MRVPVSSYSA-N	0	0	147.181	0.913	10	30		ACEERN
Cc1ccncc1[C@@H](N)C#N	39051485	343193758	/nfs/dbraw/zinc/19/37/58/343193758.db2.gz	QMUKHWHPWJCGNE-QMMMGPOBSA-N	0	0	147.181	0.913	10	30		ACEERN
Cc1ccc([C@H](N)C#N)cn1	39051479	343193778	/nfs/dbraw/zinc/19/37/78/343193778.db2.gz	DXVDADNMSZEMMS-MRVPVSSYSA-N	0	0	147.181	0.913	10	30		ACEERN
Cc1ccc([C@@H](N)C#N)cn1	39051481	343193825	/nfs/dbraw/zinc/19/38/25/343193825.db2.gz	DXVDADNMSZEMMS-QMMMGPOBSA-N	0	0	147.181	0.913	10	30		ACEERN
C[C@H](C=O)c1ncccn1	39052366	343193905	/nfs/dbraw/zinc/19/39/05/343193905.db2.gz	CJPOPRVIBYLJHY-ZCFIWIBFSA-N	0	0	136.154	0.779	10	30		ACEERN
Cc1ncc(CC#N)c(N)n1	39052758	343193966	/nfs/dbraw/zinc/19/39/66/343193966.db2.gz	PIFWOOXZXJOBLF-UHFFFAOYSA-N	0	0	148.169	0.433	10	30		ACEERN
C/C(=N\O)c1ccncn1	39052319	343193987	/nfs/dbraw/zinc/19/39/87/343193987.db2.gz	HXPUWBNEPKGXKL-WEVVVXLNSA-N	0	0	137.142	0.675	10	30		ACEERN
Cc1cc(C)nc(NC=N)n1	39052350	343194169	/nfs/dbraw/zinc/19/41/69/343194169.db2.gz	XZXWSVBOURWLGR-UHFFFAOYSA-N	0	0	150.185	0.712	10	30		ACEERN
CCc1ncnc(N)c1C#N	39053123	343194334	/nfs/dbraw/zinc/19/43/34/343194334.db2.gz	HDBOSGCQAPOKOB-UHFFFAOYSA-N	0	0	148.169	0.493	10	30		ACEERN
Cc1cc(=O)[nH]c(CC#N)n1	39053635	343194372	/nfs/dbraw/zinc/19/43/72/343194372.db2.gz	WZDAROZKVDWEEG-UHFFFAOYSA-N	0	0	149.153	0.144	10	30		ACEERN
Cc1ncc(C#N)c(CN)n1	39053438	343194471	/nfs/dbraw/zinc/19/44/71/343194471.db2.gz	QLJLXHLRMSBUPB-UHFFFAOYSA-N	0	0	148.169	0.115	10	30		ACEERN
COC(=O)C/N=C/c1ccco1	39058632	343194715	/nfs/dbraw/zinc/19/47/15/343194715.db2.gz	PDIWOZFXSMAZSB-WEVVVXLNSA-N	0	0	167.164	0.872	10	30		ACEERN
CC[C@@H]1C(=O)OC[C@@H]1C=O	39061072	343195075	/nfs/dbraw/zinc/19/50/75/343195075.db2.gz	VRYBCPBNYDECBZ-WDSKDSINSA-N	0	0	142.154	0.385	10	30		ACEERN
CC[C@H]1C(=O)OC[C@@H]1C=O	39061071	343195158	/nfs/dbraw/zinc/19/51/58/343195158.db2.gz	VRYBCPBNYDECBZ-NTSWFWBYSA-N	0	0	142.154	0.385	10	30		ACEERN
CN1CCC[C@@H](C=O)C1=O	39060933	343195166	/nfs/dbraw/zinc/19/51/66/343195166.db2.gz	UTUSLZOMFGRGTB-LURJTMIESA-N	0	0	141.170	0.054	10	30		ACEERN
Cc1nc(C(=O)NO)cs1	39065214	343195845	/nfs/dbraw/zinc/19/58/45/343195845.db2.gz	TWZJLISQHNCEJD-UHFFFAOYSA-N	0	0	158.182	0.571	10	30		ACEERN
CNC(=O)c1ccccc1C#N	39065532	343195880	/nfs/dbraw/zinc/19/58/80/343195880.db2.gz	VSERMWPCCMYTSX-UHFFFAOYSA-N	0	0	160.176	0.918	10	30		ACEERN
Cc1cccnc1C(=O)NO	39064792	343195891	/nfs/dbraw/zinc/19/58/91/343195891.db2.gz	NLPZOYIVSMAHLA-UHFFFAOYSA-N	0	0	152.153	0.509	10	30		ACEERN
Cc1cc(C#N)cc(C(N)=O)c1	39065490	343195933	/nfs/dbraw/zinc/19/59/33/343195933.db2.gz	LTYPJZGPPNEWGO-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C=C[C@@H](O)C#CBr	39074284	343196219	/nfs/dbraw/zinc/19/62/19/343196219.db2.gz	CXXRJCHYCINVKJ-RXMQYKEDSA-N	0	0	160.998	0.889	10	30		ACEERN
CC[C@H](C#N)[C@H](O)N(C)C	39078960	343196631	/nfs/dbraw/zinc/19/66/31/343196631.db2.gz	FFFMBWISUQUJBY-RQJHMYQMSA-N	0	0	142.202	0.416	10	30		ACEERN
Cc1nc(C#N)n(C)c1C	39078156	343196647	/nfs/dbraw/zinc/19/66/47/343196647.db2.gz	FPKJCRNPYIHYOJ-UHFFFAOYSA-N	0	0	135.170	0.909	10	30		ACEERN
CC[C@H](C#N)[C@@H](O)N(C)C	39078964	343196659	/nfs/dbraw/zinc/19/66/59/343196659.db2.gz	FFFMBWISUQUJBY-RNFRBKRXSA-N	0	0	142.202	0.416	10	30		ACEERN
CNC(=O)c1ccc(OC)c(C#N)c1	39090394	343198001	/nfs/dbraw/zinc/19/80/01/343198001.db2.gz	XJYXZKGVRRZNFE-UHFFFAOYSA-N	0	0	190.202	0.926	10	30		ACEERN
CN/N=C\c1ccc(OC)cc1O	39090035	343198004	/nfs/dbraw/zinc/19/80/04/343198004.db2.gz	QCRJHUMZJNVMGI-WDZFZDKYSA-N	0	0	180.207	0.954	10	30		ACEERN
CC1=CC(=O)C[C@@H](C)N1	39095781	343198472	/nfs/dbraw/zinc/19/84/72/343198472.db2.gz	JVXAQAHGKRRAPU-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
CC[C@]1(O)CC(=O)C2=C1C=CN[C@@H]2F	39112630	343199684	/nfs/dbraw/zinc/19/96/84/343199684.db2.gz	HDCZTPXJKRFTPW-UWVGGRQHSA-N	0	0	197.209	0.809	10	30		ACEERN
CN1CCN(C(=S)C#N)CC1	39113648	343200115	/nfs/dbraw/zinc/20/01/15/343200115.db2.gz	ZQLRSLRIZSKSNM-UHFFFAOYSA-N	0	0	169.253	0.085	10	30		ACEERN
CN1CCN([C@H](C#N)CC#N)CC1	39114125	343200540	/nfs/dbraw/zinc/20/05/40/343200540.db2.gz	QWYIVSYITZCBTK-VIFPVBQESA-N	0	0	178.239	0.040	10	30		ACEERN
CC(C)c1c[n+]([O-])c(N)c(C#N)n1	39114144	343200562	/nfs/dbraw/zinc/20/05/62/343200562.db2.gz	YWCMBBGIGXVNCF-UHFFFAOYSA-N	0	0	178.195	0.292	10	30		ACEERN
C#CC(=O)CCCC(=O)C#C	39115895	343201483	/nfs/dbraw/zinc/20/14/83/343201483.db2.gz	LIMUALAGORKPNE-UHFFFAOYSA-N	0	0	148.161	0.561	10	30		ACEERN
CN(C)[C@]1(C#N)CCOC1	39115779	343201532	/nfs/dbraw/zinc/20/15/32/343201532.db2.gz	FTSNUROASHTNGX-ZETCQYMHSA-N	0	0	140.186	0.231	10	30		ACEERN
CN(C)[C@@]1(C#N)CCOC1	39115780	343201559	/nfs/dbraw/zinc/20/15/59/343201559.db2.gz	FTSNUROASHTNGX-SSDOTTSWSA-N	0	0	140.186	0.231	10	30		ACEERN
C=C[C@H](CCO)OCOC	39115884	343201584	/nfs/dbraw/zinc/20/15/84/343201584.db2.gz	RUUILQZBSCJKQY-SSDOTTSWSA-N	0	0	146.186	0.544	10	30		ACEERN
C[C@H](S)C(=O)N1CCN(C)CC1	39115295	343201594	/nfs/dbraw/zinc/20/15/94/343201594.db2.gz	DAKBYHKEUCMJTA-ZETCQYMHSA-N	0	0	188.296	0.079	10	30		ACEERN
C/C(=C\CO)CCC=O	39115682	343201620	/nfs/dbraw/zinc/20/16/20/343201620.db2.gz	GWRMJCJLGILZOH-QPJJXVBHSA-N	0	0	128.171	0.904	10	30		ACEERN
C[C@H]1C[C@](N)(C#N)CCO1	39118584	343202163	/nfs/dbraw/zinc/20/21/63/343202163.db2.gz	DOWFQVRQRQFOGU-BQBZGAKWSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@H]1C[C@@](N)(C#N)CCO1	39118588	343202251	/nfs/dbraw/zinc/20/22/51/343202251.db2.gz	DOWFQVRQRQFOGU-NKWVEPMBSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@]12COCC[C@H]1O2	39131944	343202800	/nfs/dbraw/zinc/20/28/00/343202800.db2.gz	CEYYMHSXWYJRQG-RITPCOANSA-N	0	0	114.144	0.564	10	30		ACEERN
CC1(C)OC[C@@H]2O[C@@H]21	39131887	343202838	/nfs/dbraw/zinc/20/28/38/343202838.db2.gz	OUDLHUZYYGMZHL-WHFBIAKZSA-N	0	0	114.144	0.563	10	30		ACEERN
CC1(C)OC[C@H]2O[C@H]21	39131888	343202870	/nfs/dbraw/zinc/20/28/70/343202870.db2.gz	OUDLHUZYYGMZHL-RFZPGFLSSA-N	0	0	114.144	0.563	10	30		ACEERN
C[C@@]12COCC[C@@H]1O2	39131943	343203004	/nfs/dbraw/zinc/20/30/04/343203004.db2.gz	CEYYMHSXWYJRQG-NTSWFWBYSA-N	0	0	114.144	0.564	10	30		ACEERN
C1OPC[C@@H]2O[C@H]12	39131751	343203028	/nfs/dbraw/zinc/20/30/28/343203028.db2.gz	DPHVUOKFPGVLNG-DMTCNVIQSA-N	0	0	118.072	0.378	10	30		ACEERN
CCc1nc2c([nH]1)C(=O)C=CC2=O	39132881	343203311	/nfs/dbraw/zinc/20/33/11/343203311.db2.gz	PIAXBQCTQXLBFH-UHFFFAOYSA-N	0	0	176.175	0.907	10	30		ACEERN
CC1=CC(=O)C(=O)c2[nH]cnc21	39132976	343203424	/nfs/dbraw/zinc/20/34/24/343203424.db2.gz	MKSBXTOISNOJDG-UHFFFAOYSA-N	0	0	162.148	0.578	10	30		ACEERN
Cc1ccn2ncc(C#N)c2n1	39133724	343203445	/nfs/dbraw/zinc/20/34/45/343203445.db2.gz	YVPHWSGHQPTTIB-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cc1ncc(/C(N)=N\O)s1	39134445	343203736	/nfs/dbraw/zinc/20/37/36/343203736.db2.gz	PVNFDTHFPVKAQV-UHFFFAOYSA-N	0	0	157.198	0.546	10	30		ACEERN
N#CC=C1NC(=O)CS1	39134734	343203880	/nfs/dbraw/zinc/20/38/80/343203880.db2.gz	PFMOTJVKOGTMIB-UHFFFAOYSA-N	0	0	140.167	0.915	10	30		ACEERN
C#C[C@H]1C[C@H]1C(=O)OCC	39244976	343207868	/nfs/dbraw/zinc/20/78/68/343207868.db2.gz	KSRRAEUNELXLQQ-NKWVEPMBSA-N	0	0	138.166	0.819	10	30		ACEERN
C=CCOC(=O)NO	39147350	343204819	/nfs/dbraw/zinc/20/48/19/343204819.db2.gz	KCMAZEFWVCPBNJ-UHFFFAOYSA-N	0	0	117.104	0.288	10	30		ACEERN
CC(C)N1CC(OS(C)(=O)=O)C1	39304771	343209922	/nfs/dbraw/zinc/20/99/22/343209922.db2.gz	XMYVPFWEJAQKHB-UHFFFAOYSA-N	0	0	193.268	0.055	10	30		ACEERN
CC(C)[C@H](C#N)NC=O	39188518	343205438	/nfs/dbraw/zinc/20/54/38/343205438.db2.gz	UELVFGLZUYVXIE-LURJTMIESA-N	0	0	126.159	0.281	10	30		ACEERN
Cc1nc(N)c(C#N)n1C	39189395	343205514	/nfs/dbraw/zinc/20/55/14/343205514.db2.gz	ZERGZZIIWKDORY-UHFFFAOYSA-N	0	0	136.158	0.182	10	30		ACEERN
CC(=O)C1=CCC[C@H]1O	39233761	343207150	/nfs/dbraw/zinc/20/71/50/343207150.db2.gz	PDZDNESPIASXHR-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
C#C[C@H]1C[C@@H]1C(=O)OCC	39244977	343207687	/nfs/dbraw/zinc/20/76/87/343207687.db2.gz	KSRRAEUNELXLQQ-BQBZGAKWSA-N	0	0	138.166	0.819	10	30		ACEERN
CC(C)(F)C=O	39242582	343207732	/nfs/dbraw/zinc/20/77/32/343207732.db2.gz	GLXZRTVCHHTNIY-UHFFFAOYSA-N	0	0	90.097	0.933	10	30		ACEERN
C#C[C@@H]1C[C@H]1C(=O)OCC	39244978	343207805	/nfs/dbraw/zinc/20/78/05/343207805.db2.gz	KSRRAEUNELXLQQ-RNFRBKRXSA-N	0	0	138.166	0.819	10	30		ACEERN
N#CCCn1ccnc1[N+](=O)[O-]	39241014	343207835	/nfs/dbraw/zinc/20/78/35/343207835.db2.gz	FUOAIEYTAUGNPL-UHFFFAOYSA-N	0	0	166.140	0.705	10	30		ACEERN
N#CC(Br)(C#N)C#N	39242457	343207859	/nfs/dbraw/zinc/20/78/59/343207859.db2.gz	BQHHMWSWAVAHCV-UHFFFAOYSA-N	0	0	169.969	0.691	10	30		ACEERN
C#C[C@@H]1C[C@@H]1C(=O)OCC	39244979	343207907	/nfs/dbraw/zinc/20/79/07/343207907.db2.gz	KSRRAEUNELXLQQ-RQJHMYQMSA-N	0	0	138.166	0.819	10	30		ACEERN
C=C(CO)C(C)=O	39246254	343208111	/nfs/dbraw/zinc/20/81/11/343208111.db2.gz	KRBFQUPTNQVDDS-UHFFFAOYSA-N	0	0	100.117	0.124	10	30		ACEERN
C#CCCS	39252729	343208335	/nfs/dbraw/zinc/20/83/35/343208335.db2.gz	BCBDIPGKPAERPG-UHFFFAOYSA-N	0	0	86.159	0.940	10	30		ACEERN
Cc1ccn(C[C@H]2CO2)n1	39253147	343208433	/nfs/dbraw/zinc/20/84/33/343208433.db2.gz	DYQVDBWVOUWXGC-ZETCQYMHSA-N	0	0	138.170	0.590	10	30		ACEERN
Cc1ccn(C[C@@H]2CO2)n1	39253146	343208501	/nfs/dbraw/zinc/20/85/01/343208501.db2.gz	DYQVDBWVOUWXGC-SSDOTTSWSA-N	0	0	138.170	0.590	10	30		ACEERN
CC#CC#CCO	39258173	343208849	/nfs/dbraw/zinc/20/88/49/343208849.db2.gz	OVNDGPBXVBJISI-UHFFFAOYSA-N	0	0	94.113	0.005	10	30		ACEERN
O=C[C@@]12CCCC[C@@H]1O2	39256526	343208863	/nfs/dbraw/zinc/20/88/63/343208863.db2.gz	LIEHUKGXYCBIKA-BQBZGAKWSA-N	0	0	126.155	0.897	10	30		ACEERN
CC#C[C@@H](O)[C@H]1CCCO1	39374703	343211459	/nfs/dbraw/zinc/21/14/59/343211459.db2.gz	IKCKQAFLBJSEQQ-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
CC(C)(O)CCC=O	39387310	343211474	/nfs/dbraw/zinc/21/14/74/343211474.db2.gz	NEJZWIVQOAKZHY-UHFFFAOYSA-N	0	0	116.160	0.736	10	30		ACEERN
CC#C[C@@H](O)[C@@H]1CCCO1	39374701	343211477	/nfs/dbraw/zinc/21/14/77/343211477.db2.gz	IKCKQAFLBJSEQQ-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
CC#C[C@H](O)[C@H]1CCCO1	39374702	343211502	/nfs/dbraw/zinc/21/15/02/343211502.db2.gz	IKCKQAFLBJSEQQ-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
CC#C[C@H](O)[C@@H]1CCCO1	39374700	343211520	/nfs/dbraw/zinc/21/15/20/343211520.db2.gz	IKCKQAFLBJSEQQ-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
CC(C)[C@H]1C(=O)C=C[C@@H]1O	39376525	343211528	/nfs/dbraw/zinc/21/15/28/343211528.db2.gz	DHZISXYGHCFXSZ-POYBYMJQSA-N	0	0	140.182	0.758	10	30		ACEERN
O=C1C=CC[C@H](CO)C1	39387156	343211647	/nfs/dbraw/zinc/21/16/47/343211647.db2.gz	NUVFIYDLAPHMDI-LURJTMIESA-N	0	0	126.155	0.514	10	30		ACEERN
C[C@H](O)CC#CCCCO	39398524	343211740	/nfs/dbraw/zinc/21/17/40/343211740.db2.gz	ORIJKLOAPULJEJ-QMMMGPOBSA-N	0	0	142.198	0.533	10	30		ACEERN
CC1(C)OC[C@@H]([C@H]2CO2)O1	39416711	343212183	/nfs/dbraw/zinc/21/21/83/343212183.db2.gz	VFFXYLYACPOCSJ-RITPCOANSA-N	0	0	144.170	0.537	10	30		ACEERN
CC[C@@](C)(O)C=O	39419476	343212299	/nfs/dbraw/zinc/21/22/99/343212299.db2.gz	MEHIGMLPKIJWEA-RXMQYKEDSA-N	0	0	102.133	0.346	10	30		ACEERN
CC1(C)OC[C@@H](/C=N/O)O1	39416000	343212360	/nfs/dbraw/zinc/21/23/60/343212360.db2.gz	UBTBDPDJMQPNBM-ORBGIKNASA-N	0	0	145.158	0.598	10	30		ACEERN
C=CC[C@@H](O)[C@H]1O[C@@H]1C	39424401	343212453	/nfs/dbraw/zinc/21/24/53/343212453.db2.gz	HWQJBKYWCZLOSU-QYNIQEEDSA-N	0	0	128.171	0.711	10	30		ACEERN
COCCOCOC[C@@H]1CO1	39434967	343212473	/nfs/dbraw/zinc/21/24/73/343212473.db2.gz	HWHZYMXZNKQSGB-SSDOTTSWSA-N	0	0	162.185	0.022	10	30		ACEERN
COCCOCOC[C@H]1CO1	39434968	343212493	/nfs/dbraw/zinc/21/24/93/343212493.db2.gz	HWHZYMXZNKQSGB-ZETCQYMHSA-N	0	0	162.185	0.022	10	30		ACEERN
OCC#Cc1ccc(C#CCO)cc1	39435221	343212519	/nfs/dbraw/zinc/21/25/19/343212519.db2.gz	OZNNCQSFOZPYEM-UHFFFAOYSA-N	0	0	186.210	0.374	10	30		ACEERN
CNC1=CC(=O)CC1	39425031	343212578	/nfs/dbraw/zinc/21/25/78/343212578.db2.gz	TUVYBGJPCZHJTM-UHFFFAOYSA-N	0	0	111.144	0.453	10	30		ACEERN
C[C@H](C#N)N(C)[C@H](C)C#N	39471117	343212827	/nfs/dbraw/zinc/21/28/27/343212827.db2.gz	BSOREGBYPZCFRU-RNFRBKRXSA-N	0	0	137.186	0.742	10	30		ACEERN
C#C[C@](C)(O)CCOC	39591752	343212979	/nfs/dbraw/zinc/21/29/79/343212979.db2.gz	BONOKRTYMUUCDM-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C#C[C@@](C)(O)CCOC	39591754	343212982	/nfs/dbraw/zinc/21/29/82/343212982.db2.gz	BONOKRTYMUUCDM-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
CC[C@H](O)CC=O	39594800	343213304	/nfs/dbraw/zinc/21/33/04/343213304.db2.gz	WRWLNLBWBJEUPI-YFKPBYRVSA-N	0	0	102.133	0.346	10	30		ACEERN
CC[C@@H](O)CC=O	39594803	343213374	/nfs/dbraw/zinc/21/33/74/343213374.db2.gz	WRWLNLBWBJEUPI-RXMQYKEDSA-N	0	0	102.133	0.346	10	30		ACEERN
CC(C)[C@H](O)[C@H](C)C=O	39650796	343213510	/nfs/dbraw/zinc/21/35/10/343213510.db2.gz	QCIZYYYFUPFZGO-RQJHMYQMSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)[C@@H](O)[C@@H](C)C=O	39650795	343213768	/nfs/dbraw/zinc/21/37/68/343213768.db2.gz	QCIZYYYFUPFZGO-NKWVEPMBSA-N	0	0	130.187	0.838	10	30		ACEERN
CCC#CCC(=O)OC	39648539	343213799	/nfs/dbraw/zinc/21/37/99/343213799.db2.gz	QQBWOPCZBBALNP-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
C[C@H](C=O)C(C)(C)O	39650797	343213800	/nfs/dbraw/zinc/21/38/00/343213800.db2.gz	IMELMGSFBHXINN-RXMQYKEDSA-N	0	0	116.160	0.592	10	30		ACEERN
CCCNC(=O)N[C@@H](C)C#N	40220938	343215571	/nfs/dbraw/zinc/21/55/71/343215571.db2.gz	GINIEZSMUQPKIE-LURJTMIESA-N	0	0	155.201	0.608	10	30		ACEERN
CC1=CC(=O)N([C@H](C)C#N)C1=O	40222422	343215697	/nfs/dbraw/zinc/21/56/97/343215697.db2.gz	BOVMUYSNRLHXJF-ZCFIWIBFSA-N	0	0	164.164	0.214	10	30		ACEERN
CC(C)NC(=O)N[C@H](C)C#N	40220982	343215819	/nfs/dbraw/zinc/21/58/19/343215819.db2.gz	KNTWHNDZQMOZGX-ZCFIWIBFSA-N	0	0	155.201	0.606	10	30		ACEERN
CC(C)NC(=O)N[C@@H](C)C#N	40220980	343215839	/nfs/dbraw/zinc/21/58/39/343215839.db2.gz	KNTWHNDZQMOZGX-LURJTMIESA-N	0	0	155.201	0.606	10	30		ACEERN
CC1=CC(=O)N([C@@H](C)C#N)C1=O	40222420	343215851	/nfs/dbraw/zinc/21/58/51/343215851.db2.gz	BOVMUYSNRLHXJF-LURJTMIESA-N	0	0	164.164	0.214	10	30		ACEERN
C[C@H](C#N)N1C(=O)CCC1=O	40214807	343215876	/nfs/dbraw/zinc/21/58/76/343215876.db2.gz	SNQOEESXEZFHHV-RXMQYKEDSA-N	0	0	152.153	0.047	10	30		ACEERN
CNC(=O)c1ccc(C#CCO)s1	40232399	343216225	/nfs/dbraw/zinc/21/62/25/343216225.db2.gz	BXCIWQXBHZGRME-UHFFFAOYSA-N	0	0	195.243	0.452	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccccn1	40350472	343216406	/nfs/dbraw/zinc/21/64/06/343216406.db2.gz	CXTJGDVIAZEYDK-SSDOTTSWSA-N	0	0	175.191	0.723	10	30		ACEERN
CC(C)NC(=O)NC(C)(C)C#N	40349700	343216413	/nfs/dbraw/zinc/21/64/13/343216413.db2.gz	OUFZCNPYRDCGHB-UHFFFAOYSA-N	0	0	169.228	0.996	10	30		ACEERN
C[C@H](C#N)NC(=O)CC(F)(F)F	40350168	343216488	/nfs/dbraw/zinc/21/64/88/343216488.db2.gz	VCPJBFZJNNEFQY-SCSAIBSYSA-N	0	0	180.129	0.967	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnn(C)c1	40350242	343216513	/nfs/dbraw/zinc/21/65/13/343216513.db2.gz	PFVUJMNYGADZMT-ZCFIWIBFSA-N	0	0	178.195	0.062	10	30		ACEERN
Cc1c(C(=O)N[C@H](C)C#N)cnn1C	40350258	343216547	/nfs/dbraw/zinc/21/65/47/343216547.db2.gz	HOZGYXBUOFKRBP-ZCFIWIBFSA-N	0	0	192.222	0.370	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccco1	40350491	343216557	/nfs/dbraw/zinc/21/65/57/343216557.db2.gz	HFRJEXZCOQLMNO-ZCFIWIBFSA-N	0	0	164.164	0.921	10	30		ACEERN
C[C@H](C#N)NC(=O)C1CCC1	40350436	343216609	/nfs/dbraw/zinc/21/66/09/343216609.db2.gz	ATOKYYPXOGVZBX-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
CC[C@H](C#N)NC(C)=O	40351427	343216902	/nfs/dbraw/zinc/21/69/02/343216902.db2.gz	OJWULEQQFYNMKW-ZCFIWIBFSA-N	0	0	126.159	0.425	10	30		ACEERN
CCC[C@H](C#N)NC(N)=O	40361283	343217113	/nfs/dbraw/zinc/21/71/13/343217113.db2.gz	LONNYSSDUFPXGY-RXMQYKEDSA-N	0	0	141.174	0.347	10	30		ACEERN
CCC[C@@H](C#N)NC(N)=O	40361281	343217137	/nfs/dbraw/zinc/21/71/37/343217137.db2.gz	LONNYSSDUFPXGY-YFKPBYRVSA-N	0	0	141.174	0.347	10	30		ACEERN
COC(=O)N[C@H](C)C#N	40360897	343217174	/nfs/dbraw/zinc/21/71/74/343217174.db2.gz	KKGIPOMQEJOFPL-SCSAIBSYSA-N	0	0	128.131	0.254	10	30		ACEERN
CCC(C#N)(CC)NC(N)=O	40362108	343217232	/nfs/dbraw/zinc/21/72/32/343217232.db2.gz	APUDNQOXBTWFKD-UHFFFAOYSA-N	0	0	155.201	0.737	10	30		ACEERN
COC(=O)N[C@@H](C)C#N	40360895	343217234	/nfs/dbraw/zinc/21/72/34/343217234.db2.gz	KKGIPOMQEJOFPL-BYPYZUCNSA-N	0	0	128.131	0.254	10	30		ACEERN
CCNC(=O)N[C@@](C)(C#N)CC	40362012	343217245	/nfs/dbraw/zinc/21/72/45/343217245.db2.gz	JSKVAMKSUDDXTL-MRVPVSSYSA-N	0	0	169.228	0.998	10	30		ACEERN
CC[C@@](C)(C#N)NC(N)=O	40361953	343217247	/nfs/dbraw/zinc/21/72/47/343217247.db2.gz	QDKVHCKRIYULFK-LURJTMIESA-N	0	0	141.174	0.347	10	30		ACEERN
CC[C@H](C#N)NC(=O)NC(C)C	40361093	343217249	/nfs/dbraw/zinc/21/72/49/343217249.db2.gz	XBXXXWPSOSWSMU-SSDOTTSWSA-N	0	0	169.228	0.996	10	30		ACEERN
CCOCC(=O)NC1(C#N)CCCC1	40353675	343217250	/nfs/dbraw/zinc/21/72/50/343217250.db2.gz	NBDDWOYTONGKBS-UHFFFAOYSA-N	0	0	196.250	0.975	10	30		ACEERN
CCNC(=O)N[C@@H](C#N)CC	40361135	343217252	/nfs/dbraw/zinc/21/72/52/343217252.db2.gz	KMMYNEODPNZVQW-ZCFIWIBFSA-N	0	0	155.201	0.608	10	30		ACEERN
CC[C@@H](C#N)NC(=O)OC	40360960	343217255	/nfs/dbraw/zinc/21/72/55/343217255.db2.gz	HQPNGNSHTNZWHH-YFKPBYRVSA-N	0	0	142.158	0.645	10	30		ACEERN
CC[C@H](C#N)NC(=O)OC	40360962	343217259	/nfs/dbraw/zinc/21/72/59/343217259.db2.gz	HQPNGNSHTNZWHH-RXMQYKEDSA-N	0	0	142.158	0.645	10	30		ACEERN
CC[C@H](C#N)N1CCCS1(=O)=O	40366135	343217386	/nfs/dbraw/zinc/21/73/86/343217386.db2.gz	JRSZBFDWESAHPB-SSDOTTSWSA-N	0	0	188.252	0.324	10	30		ACEERN
CC[C@@](C)(C#N)N1C(=O)CCC1=O	40366044	343217393	/nfs/dbraw/zinc/21/73/93/343217393.db2.gz	AZSUIULVNHDQOA-VIFPVBQESA-N	0	0	180.207	0.828	10	30		ACEERN
CC[C@@](C)(C#N)N1C(=O)C=C(C)C1=O	40366040	343217402	/nfs/dbraw/zinc/21/74/02/343217402.db2.gz	NFVGARWDDZVLEV-JTQLQIEISA-N	0	0	192.218	0.994	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)C=C(C)C1=O	40366041	343217429	/nfs/dbraw/zinc/21/74/29/343217429.db2.gz	NFVGARWDDZVLEV-SNVBAGLBSA-N	0	0	192.218	0.994	10	30		ACEERN
CC[C@H](C#N)N1C(=O)CCC1=O	40365874	343217435	/nfs/dbraw/zinc/21/74/35/343217435.db2.gz	YINGSCLWYQRSTL-ZCFIWIBFSA-N	0	0	166.180	0.438	10	30		ACEERN
C[C@H]1CC(=O)N([C@@H](C)C#N)C1=O	40365865	343217484	/nfs/dbraw/zinc/21/74/84/343217484.db2.gz	ZSQXQEGUDKWXOH-WDSKDSINSA-N	0	0	166.180	0.293	10	30		ACEERN
CC[C@H](C#N)N1C(=O)CCCC1=O	40365884	343217540	/nfs/dbraw/zinc/21/75/40/343217540.db2.gz	CNLYURZVIIUNQM-SSDOTTSWSA-N	0	0	180.207	0.828	10	30		ACEERN
CCC(C#N)(CC)N1C(=O)C=CC1=O	40366094	343217541	/nfs/dbraw/zinc/21/75/41/343217541.db2.gz	ZQTIINZTDOMYER-UHFFFAOYSA-N	0	0	192.218	0.994	10	30		ACEERN
Cc1ccc(C(=O)NC/C(N)=N\O)o1	40371754	343217548	/nfs/dbraw/zinc/21/75/48/343217548.db2.gz	VQPASEZUOUDYPN-UHFFFAOYSA-N	0	0	197.194	0.064	10	30		ACEERN
Cc1nc(C)n(C[C@H]2CO2)n1	41062762	343230091	/nfs/dbraw/zinc/23/00/91/343230091.db2.gz	YNPUSKKCWGJURS-ZETCQYMHSA-N	0	0	153.185	0.294	10	30		ACEERN
Cc1cc(C#N)nc(-n2ccnc2)n1	40435065	343218487	/nfs/dbraw/zinc/21/84/87/343218487.db2.gz	PMEVTUMKXSSDDH-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CN(CCC#N)c1ncc(N)cn1	40455182	343218938	/nfs/dbraw/zinc/21/89/38/343218938.db2.gz	MAQFVNUVPWQQMI-UHFFFAOYSA-N	0	0	177.211	0.409	10	30		ACEERN
N#CCCNC(=O)c1ccccc1N	40637929	343220704	/nfs/dbraw/zinc/22/07/04/343220704.db2.gz	NLDBDJRFCSIEDZ-UHFFFAOYSA-N	0	0	189.218	0.912	10	30		ACEERN
Cc1nn(CC/C(N)=N\O)c(C)c1C	40730292	343222649	/nfs/dbraw/zinc/22/26/49/343222649.db2.gz	LXLXCKZRTLDELC-UHFFFAOYSA-N	0	0	196.254	0.945	10	30		ACEERN
Cc1cc(=O)n(CCCC#N)cn1	40728273	343222715	/nfs/dbraw/zinc/22/27/15/343222715.db2.gz	DQZRFAULYNUETI-UHFFFAOYSA-N	0	0	177.207	0.856	10	30		ACEERN
Cc1nn(C/C(N)=N\O)c(C)c1C	40730283	343222750	/nfs/dbraw/zinc/22/27/50/343222750.db2.gz	MGRXOPIBPZDUPP-UHFFFAOYSA-N	0	0	182.227	0.555	10	30		ACEERN
Cc1cc(=O)n(C[C@H](C)C#N)cn1	40728309	343222794	/nfs/dbraw/zinc/22/27/94/343222794.db2.gz	OABUAOPKTCJRPP-SSDOTTSWSA-N	0	0	177.207	0.711	10	30		ACEERN
Cc1cc(=O)n(C[C@@H](C)C#N)cn1	40728306	343222807	/nfs/dbraw/zinc/22/28/07/343222807.db2.gz	OABUAOPKTCJRPP-ZETCQYMHSA-N	0	0	177.207	0.711	10	30		ACEERN
C[C@H](C#N)CN1C(=O)C[C@H](C)C1=O	40740003	343222833	/nfs/dbraw/zinc/22/28/33/343222833.db2.gz	ZXWVSAXRRRMQPX-RQJHMYQMSA-N	0	0	180.207	0.541	10	30		ACEERN
C[C@H]1CC(=O)N(C[C@@H](C)C#N)C1=O	40740001	343222864	/nfs/dbraw/zinc/22/28/64/343222864.db2.gz	ZXWVSAXRRRMQPX-BQBZGAKWSA-N	0	0	180.207	0.541	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)NCC#N	40855162	343223006	/nfs/dbraw/zinc/22/30/06/343223006.db2.gz	IHUKHOPFSUBPNE-UHFFFAOYSA-N	0	0	178.195	0.280	10	30		ACEERN
CN(CCO)c1ccc(N)cc1C#N	41020687	343225050	/nfs/dbraw/zinc/22/50/50/343225050.db2.gz	QOPXZSKUNBIPBD-UHFFFAOYSA-N	0	0	191.234	0.569	10	30		ACEERN
C[C@H](CO)Nc1ccc(N)cc1C#N	41020840	343225683	/nfs/dbraw/zinc/22/56/83/343225683.db2.gz	LFCNGDAOMGLJRC-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
Cc1nc(C)n(CC#N)n1	41042367	343226204	/nfs/dbraw/zinc/22/62/04/343226204.db2.gz	DQEPCWSCFXKIFG-UHFFFAOYSA-N	0	0	136.158	0.419	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)COCC1=O	41044304	343226233	/nfs/dbraw/zinc/22/62/33/343226233.db2.gz	FTXSIIISEOCAEB-SECBINFHSA-N	0	0	196.206	0.064	10	30		ACEERN
CCCC(=O)N[C@H](C)C#N	41043208	343226311	/nfs/dbraw/zinc/22/63/11/343226311.db2.gz	KGOOITZPOCRMRB-ZCFIWIBFSA-N	0	0	140.186	0.815	10	30		ACEERN
CNC1(C#N)CCSCC1	41048761	343226991	/nfs/dbraw/zinc/22/69/91/343226991.db2.gz	FPDLYKDDONYTGN-UHFFFAOYSA-N	0	0	156.254	0.995	10	30		ACEERN
Cc1nc(C)n(C[C@@H]2CO2)n1	41062761	343230073	/nfs/dbraw/zinc/23/00/73/343230073.db2.gz	YNPUSKKCWGJURS-SSDOTTSWSA-N	0	0	153.185	0.294	10	30		ACEERN
Cc1nc(SC[C@H]2CO2)n[nH]1	41062552	343230183	/nfs/dbraw/zinc/23/01/83/343230183.db2.gz	UEZUIUURWUSIJL-RXMQYKEDSA-N	0	0	171.225	0.604	10	30		ACEERN
Cc1nc(SC[C@@H]2CO2)n[nH]1	41062551	343230190	/nfs/dbraw/zinc/23/01/90/343230190.db2.gz	UEZUIUURWUSIJL-YFKPBYRVSA-N	0	0	171.225	0.604	10	30		ACEERN
Cc1ccc(OCC(=O)NO)cc1	41201539	343231827	/nfs/dbraw/zinc/23/18/27/343231827.db2.gz	ROCWONVWEMBXNL-UHFFFAOYSA-N	0	0	181.191	0.879	10	30		ACEERN
C=CCN(C)[C@@H]1CCS(=O)(=O)C1	41392716	343234883	/nfs/dbraw/zinc/23/48/83/343234883.db2.gz	CKQCRUQXLNPZOV-MRVPVSSYSA-N	0	0	189.280	0.291	10	30		ACEERN
C#CCn1c(C)ccc(C#N)c1=O	41605345	343234963	/nfs/dbraw/zinc/23/49/63/343234963.db2.gz	OYPNUVPWCWOHHF-UHFFFAOYSA-N	0	0	172.187	0.662	10	30		ACEERN
C=CCN(C)[C@H]1CCS(=O)(=O)C1	41392718	343234999	/nfs/dbraw/zinc/23/49/99/343234999.db2.gz	CKQCRUQXLNPZOV-QMMMGPOBSA-N	0	0	189.280	0.291	10	30		ACEERN
C#CCNC(=O)[C@@H](C)CC	41637119	343235492	/nfs/dbraw/zinc/23/54/92/343235492.db2.gz	AYEYOZGZINCRDE-ZETCQYMHSA-N	0	0	139.198	0.782	10	30		ACEERN
C#CCNC(=O)[C@H](C)CC	41637116	343235571	/nfs/dbraw/zinc/23/55/71/343235571.db2.gz	AYEYOZGZINCRDE-SSDOTTSWSA-N	0	0	139.198	0.782	10	30		ACEERN
C#CCNC(=O)c1ccc(C)nc1	41637114	343235743	/nfs/dbraw/zinc/23/57/43/343235743.db2.gz	CFFNWDOTMCREEO-UHFFFAOYSA-N	0	0	174.203	0.753	10	30		ACEERN
C#CCNC(=O)c1cnn(C)c1C	41636660	343235748	/nfs/dbraw/zinc/23/57/48/343235748.db2.gz	GVOIDYGAVPZAAS-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C[C@H]1C[C@@H]1c1ccc(C(N)=NN)o1	42013690	343236296	/nfs/dbraw/zinc/23/62/96/343236296.db2.gz	FHPXHPAZXVUPBP-WDSKDSINSA-N	0	0	179.223	0.982	10	30		ACEERN
C[C@@H]1C[C@H]1c1ccc(C(N)=NN)o1	42013691	343236298	/nfs/dbraw/zinc/23/62/98/343236298.db2.gz	FHPXHPAZXVUPBP-PHDIDXHHSA-N	0	0	179.223	0.982	10	30		ACEERN
C[C@H]1C[C@H]1c1ccc(C(N)=NN)o1	42013692	343236300	/nfs/dbraw/zinc/23/63/00/343236300.db2.gz	FHPXHPAZXVUPBP-NTSWFWBYSA-N	0	0	179.223	0.982	10	30		ACEERN
NN=C(N)c1c(F)cccc1F	42013320	343236353	/nfs/dbraw/zinc/23/63/53/343236353.db2.gz	VJIYBQZEPKONAC-UHFFFAOYSA-N	0	0	171.150	0.544	10	30		ACEERN
Cc1ccc(C(N)=NN)s1	42013653	343236390	/nfs/dbraw/zinc/23/63/90/343236390.db2.gz	LTMNTCRJRZIKSO-UHFFFAOYSA-N	0	0	155.226	0.636	10	30		ACEERN
C[C@@H]1C[C@@H]1c1ccc(C(N)=NN)o1	42013689	343236508	/nfs/dbraw/zinc/23/65/08/343236508.db2.gz	FHPXHPAZXVUPBP-RITPCOANSA-N	0	0	179.223	0.982	10	30		ACEERN
NN=C(N)c1ccc([N+](=O)[O-])cc1	42013342	343236615	/nfs/dbraw/zinc/23/66/15/343236615.db2.gz	JHQHAHHAJFUQSS-UHFFFAOYSA-N	0	0	180.167	0.174	10	30		ACEERN
Cc1ccc(C(N)=NN)o1	42013668	343236628	/nfs/dbraw/zinc/23/66/28/343236628.db2.gz	KSPPFOIEIMGACA-UHFFFAOYSA-N	0	0	139.158	0.167	10	30		ACEERN
Cc1cc(C(N)=NN)c(C)o1	42038476	343236740	/nfs/dbraw/zinc/23/67/40/343236740.db2.gz	FICSWWMXZOLYDR-UHFFFAOYSA-N	0	0	153.185	0.475	10	30		ACEERN
CC(C)NC(=NN)c1cccnc1	42036238	343236762	/nfs/dbraw/zinc/23/67/62/343236762.db2.gz	JIULLSIHTNSSIO-UHFFFAOYSA-N	0	0	178.239	0.700	10	30		ACEERN
CNC(=NN)c1ccc(C)s1	42035264	343236808	/nfs/dbraw/zinc/23/68/08/343236808.db2.gz	PBDFBNAIEKUXIW-UHFFFAOYSA-N	0	0	169.253	0.896	10	30		ACEERN
CNC(=NN)c1cccc(C)n1	42035172	343236849	/nfs/dbraw/zinc/23/68/49/343236849.db2.gz	HDFWHQUYWCWYAZ-UHFFFAOYSA-N	0	0	164.212	0.230	10	30		ACEERN
Cc1ccoc1C(N)=NN	42038478	343236861	/nfs/dbraw/zinc/23/68/61/343236861.db2.gz	LSYYKRMTDOWJJP-UHFFFAOYSA-N	0	0	139.158	0.167	10	30		ACEERN
CNC(=NN)c1cc(C)oc1C	42035162	343236867	/nfs/dbraw/zinc/23/68/67/343236867.db2.gz	OJIFQXQAMBAZIS-UHFFFAOYSA-N	0	0	167.212	0.736	10	30		ACEERN
CNC(=NN)c1cc(F)ccc1F	42035281	343236872	/nfs/dbraw/zinc/23/68/72/343236872.db2.gz	SLWSQFXJGMZUOS-UHFFFAOYSA-N	0	0	185.177	0.805	10	30		ACEERN
CC(C)NC(=NN)c1ccco1	42036385	343236896	/nfs/dbraw/zinc/23/68/96/343236896.db2.gz	GATKWMYSHRXXJC-UHFFFAOYSA-N	0	0	167.212	0.898	10	30		ACEERN
Cc1ncsc1C(=NN)NC1CC1	42036607	343236940	/nfs/dbraw/zinc/23/69/40/343236940.db2.gz	QDNZVCFRQWFZDW-UHFFFAOYSA-N	0	0	196.279	0.824	10	30		ACEERN
CNC(=NN)c1ccoc1C	42035126	343236980	/nfs/dbraw/zinc/23/69/80/343236980.db2.gz	NGHSMLUEMDOXAC-UHFFFAOYSA-N	0	0	153.185	0.428	10	30		ACEERN
Cc1c(C(=NN)NC2CC2)cnn1C	42036778	343237009	/nfs/dbraw/zinc/23/70/09/343237009.db2.gz	MJQMVYCVVSHSMT-UHFFFAOYSA-N	0	0	193.254	0.101	10	30		ACEERN
CCCNC(=NN)c1ccccn1	42035897	343237020	/nfs/dbraw/zinc/23/70/20/343237020.db2.gz	TWKJXMHNVAJPRK-UHFFFAOYSA-N	0	0	178.239	0.702	10	30		ACEERN
CNC(=NN)c1ccco1	42035317	343237027	/nfs/dbraw/zinc/23/70/27/343237027.db2.gz	WZPJTHPROOZMLM-UHFFFAOYSA-N	0	0	139.158	0.119	10	30		ACEERN
CNC(=NN)c1cccs1	42035101	343237029	/nfs/dbraw/zinc/23/70/29/343237029.db2.gz	XUEPIUNRLUMXFY-UHFFFAOYSA-N	0	0	155.226	0.588	10	30		ACEERN
CC(C)NC(=NN)c1ccccn1	42036248	343237033	/nfs/dbraw/zinc/23/70/33/343237033.db2.gz	XAWDWCJHMNAYAO-UHFFFAOYSA-N	0	0	178.239	0.700	10	30		ACEERN
CNC(=NN)c1c(F)cccc1F	42035206	343237041	/nfs/dbraw/zinc/23/70/41/343237041.db2.gz	GPSNTOSIXUDFDD-UHFFFAOYSA-N	0	0	185.177	0.805	10	30		ACEERN
CNC(=NN)c1sccc1C	42035272	343237046	/nfs/dbraw/zinc/23/70/46/343237046.db2.gz	FPTAXKLIFGGQOL-UHFFFAOYSA-N	0	0	169.253	0.896	10	30		ACEERN
CNC(=NN)c1ccc(F)cc1F	42035158	343237062	/nfs/dbraw/zinc/23/70/62/343237062.db2.gz	LHUYSAVPCZHJBS-UHFFFAOYSA-N	0	0	185.177	0.805	10	30		ACEERN
CNC(=NN)c1ccccc1F	42035136	343237074	/nfs/dbraw/zinc/23/70/74/343237074.db2.gz	QFJACGKOEDSTSX-UHFFFAOYSA-N	0	0	167.187	0.665	10	30		ACEERN
CNC(=NN)c1ccoc1	42035297	343237082	/nfs/dbraw/zinc/23/70/82/343237082.db2.gz	ZJPHVMNMYSDSSW-UHFFFAOYSA-N	0	0	139.158	0.119	10	30		ACEERN
CC(C)NC(=NN)c1ccoc1	42036367	343237087	/nfs/dbraw/zinc/23/70/87/343237087.db2.gz	ARPGWUOGOCBQSP-UHFFFAOYSA-N	0	0	167.212	0.898	10	30		ACEERN
Cc1ccoc1C(=NN)NC1CC1	42036588	343237099	/nfs/dbraw/zinc/23/70/99/343237099.db2.gz	XHUZEMYGQFSIBX-UHFFFAOYSA-N	0	0	179.223	0.960	10	30		ACEERN
CC(C)NC(=NN)c1cnn(C)c1	42036125	343237105	/nfs/dbraw/zinc/23/71/05/343237105.db2.gz	IDLVPYZIABBSRB-UHFFFAOYSA-N	0	0	181.243	0.038	10	30		ACEERN
CN(CC#N)c1ccncc1N	42141272	343237431	/nfs/dbraw/zinc/23/74/31/343237431.db2.gz	UXBVSAWULYUKJG-UHFFFAOYSA-N	0	0	162.196	0.624	10	30		ACEERN
C[C@@H](C#N)CN1CCC[C@H](O)C1	42207575	343237823	/nfs/dbraw/zinc/23/78/23/343237823.db2.gz	DAVFTZOBVXQDDQ-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)CN1CCC[C@H](O)C1	42207573	343237949	/nfs/dbraw/zinc/23/79/49/343237949.db2.gz	DAVFTZOBVXQDDQ-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
CNC(=O)C1CCN(CCC#N)CC1	42228625	343238585	/nfs/dbraw/zinc/23/85/85/343238585.db2.gz	ACHFGVAKFDPYIK-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
CCN(CC#N)[C@@H](C)COC	42252357	343238830	/nfs/dbraw/zinc/23/88/30/343238830.db2.gz	BPBJUVSAGPHEIQ-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
CCCCN(CC#N)CC(N)=O	42251132	343239092	/nfs/dbraw/zinc/23/90/92/343239092.db2.gz	CILAQDZVYPUINV-UHFFFAOYSA-N	0	0	169.228	0.097	10	30		ACEERN
Cc1nc(SCC=O)n[nH]1	42304117	343240020	/nfs/dbraw/zinc/24/00/20/343240020.db2.gz	IBMBRGJEQQCJGN-UHFFFAOYSA-N	0	0	157.198	0.404	10	30		ACEERN
COCCN(CC#N)C1CC1	42338011	343240442	/nfs/dbraw/zinc/24/04/42/343240442.db2.gz	CVGJAMBNRANZPQ-UHFFFAOYSA-N	0	0	154.213	0.621	10	30		ACEERN
CCCCN(CC#N)CCO	42338704	343240644	/nfs/dbraw/zinc/24/06/44/343240644.db2.gz	BKVUHAYFXVUCCJ-UHFFFAOYSA-N	0	0	156.229	0.604	10	30		ACEERN
N/C(CN1CCCSCC1)=N/O	42444000	343242717	/nfs/dbraw/zinc/24/27/17/343242717.db2.gz	JJPDNPPXQVBGRV-UHFFFAOYSA-N	0	0	189.284	0.172	10	30		ACEERN
C[C@H](C#N)CN(C)c1ncc(N)cn1	42455282	343243328	/nfs/dbraw/zinc/24/33/28/343243328.db2.gz	QZVPIZZIJIRLLU-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
C[C@@H](CC#N)N1CCC[C@H](O)C1	42468272	343243675	/nfs/dbraw/zinc/24/36/75/343243675.db2.gz	QPXZVIRKJSANKG-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CN(C[C@H]1CCCO1)C(=O)CC#N	42466197	343243709	/nfs/dbraw/zinc/24/37/09/343243709.db2.gz	YSNJBJKTUUJSFZ-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
C[C@H](CC#N)N1CCC[C@H](O)C1	42468275	343243724	/nfs/dbraw/zinc/24/37/24/343243724.db2.gz	QPXZVIRKJSANKG-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
CN(C[C@@H]1CCCO1)C(=O)CC#N	42466195	343243807	/nfs/dbraw/zinc/24/38/07/343243807.db2.gz	YSNJBJKTUUJSFZ-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
CC(C)N(CC#N)CCO	42479098	343244437	/nfs/dbraw/zinc/24/44/37/343244437.db2.gz	ACAYKJKJWJFLEG-UHFFFAOYSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@H](C#N)CN(CCO)C1CC1	42479235	343244465	/nfs/dbraw/zinc/24/44/65/343244465.db2.gz	ISVYJXNTGDQCLT-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H](C#N)CN(CCO)C1CC1	42479237	343244534	/nfs/dbraw/zinc/24/45/34/343244534.db2.gz	ISVYJXNTGDQCLT-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
COC[C@@H](O)CN(C)[C@H](C)CC#N	42505090	343245157	/nfs/dbraw/zinc/24/51/57/343245157.db2.gz	RTZKJFZMRIDVLY-BDAKNGLRSA-N	0	0	186.255	0.228	10	30		ACEERN
COC[C@@H](O)CN(C)C[C@H](C)C#N	42504762	343245183	/nfs/dbraw/zinc/24/51/83/343245183.db2.gz	BCSRGBSCCFISPU-BDAKNGLRSA-N	0	0	186.255	0.085	10	30		ACEERN
C[C@H]1C[C@H](O)C=CC1=O	42963619	343250375	/nfs/dbraw/zinc/25/03/75/343250375.db2.gz	NLVFVKDQCUAOQA-NTSWFWBYSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@@H]1C[C@H](O)C=CC1=O	42963616	343250596	/nfs/dbraw/zinc/25/05/96/343250596.db2.gz	NLVFVKDQCUAOQA-PHDIDXHHSA-N	0	0	126.155	0.512	10	30		ACEERN
C#CC[C@@H]1COC(=O)N1	43204644	343250615	/nfs/dbraw/zinc/25/06/15/343250615.db2.gz	QVHPXNYTYUNXGC-RXMQYKEDSA-N	0	0	125.127	0.118	10	30		ACEERN
CCCn1cc(C#CCO)cn1	43462426	343252572	/nfs/dbraw/zinc/25/25/72/343252572.db2.gz	AKPWTHOPZNNFEN-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
C[C@H](C#N)Oc1cccnc1N	43513240	343252690	/nfs/dbraw/zinc/25/26/90/343252690.db2.gz	GDYJKUFKSRTMSR-ZCFIWIBFSA-N	0	0	163.180	0.955	10	30		ACEERN
C[C@H](C#N)CN(C)[C@@H](C)C#N	43515705	343253498	/nfs/dbraw/zinc/25/34/98/343253498.db2.gz	CQHWMUHEFGWHGU-SFYZADRCSA-N	0	0	151.213	0.990	10	30		ACEERN
C[C@H](C#N)NC[C@@H]1CCCOC1	43515138	343253581	/nfs/dbraw/zinc/25/35/81/343253581.db2.gz	XAPPNLVWYVVREH-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)NC1CCC(C(N)=O)CC1	43515166	343253588	/nfs/dbraw/zinc/25/35/88/343253588.db2.gz	XDBWHVVYVBWZDM-AFPNSQJFSA-N	0	0	195.266	0.532	10	30		ACEERN
C[C@H](C#N)NC[C@H]1CCCOC1	43515140	343253611	/nfs/dbraw/zinc/25/36/11/343253611.db2.gz	XAPPNLVWYVVREH-RKDXNWHRSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)NC[C@H]1CCOC1	43515194	343253623	/nfs/dbraw/zinc/25/36/23/343253623.db2.gz	DVJRZHBPFORFMW-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H](C#N)NC[C@@H]1CCOC1	43515192	343253652	/nfs/dbraw/zinc/25/36/52/343253652.db2.gz	DVJRZHBPFORFMW-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H](C#N)NC1CCOCC1	43514942	343253748	/nfs/dbraw/zinc/25/37/48/343253748.db2.gz	LXRSIBODTYWRNJ-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
Cc1nccn1[C@@H](C)/C(N)=N/O	43516405	343253812	/nfs/dbraw/zinc/25/38/12/343253812.db2.gz	HZAZWYHJRSUIHU-YFKPBYRVSA-N	0	0	168.200	0.499	10	30		ACEERN
Cc1cnn([C@H](C)/C(N)=N/O)c1	43516418	343253847	/nfs/dbraw/zinc/25/38/47/343253847.db2.gz	JDWYEDWHVKWSGP-ZCFIWIBFSA-N	0	0	168.200	0.499	10	30		ACEERN
Cc1cc(C)n([C@H](C)/C(N)=N/O)n1	43516404	343253856	/nfs/dbraw/zinc/25/38/56/343253856.db2.gz	CEXCUKMMUUFVNP-SSDOTTSWSA-N	0	0	182.227	0.807	10	30		ACEERN
C[C@H](C#N)N1CCC(CO)CC1	43521889	343253865	/nfs/dbraw/zinc/25/38/65/343253865.db2.gz	YFPJCBOGBMJCTJ-MRVPVSSYSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)OC(=O)c1cc(N)cn1C	43519115	343253942	/nfs/dbraw/zinc/25/39/42/343253942.db2.gz	DLUXUANDWLYMBV-ZCFIWIBFSA-N	0	0	193.206	0.676	10	30		ACEERN
C[C@H](/C(N)=N/O)n1cc(Cl)cn1	43516420	343253944	/nfs/dbraw/zinc/25/39/44/343253944.db2.gz	MPHNURJKRCXRLG-SCSAIBSYSA-N	0	0	188.618	0.844	10	30		ACEERN
C[C@H](/C(N)=N/O)n1cccn1	43516392	343253973	/nfs/dbraw/zinc/25/39/73/343253973.db2.gz	IBSDATAIGDLDGU-RXMQYKEDSA-N	0	0	154.173	0.191	10	30		ACEERN
C[C@H](C#N)N1CCC(=NO)CC1	43516424	343253991	/nfs/dbraw/zinc/25/39/91/343253991.db2.gz	XYOAESOJOUXNBV-SSDOTTSWSA-N	0	0	167.212	0.824	10	30		ACEERN
C[C@H](OC(C)(C)C)/C(N)=N/O	43516767	343254001	/nfs/dbraw/zinc/25/40/01/343254001.db2.gz	XTVJGHWUDOOVPI-YFKPBYRVSA-N	0	0	160.217	0.936	10	30		ACEERN
C[C@H](C#N)N1CCSCC1	43521880	343254025	/nfs/dbraw/zinc/25/40/25/343254025.db2.gz	XEENZOUKZUJPEQ-SSDOTTSWSA-N	0	0	156.254	0.947	10	30		ACEERN
C[C@H](/C(N)=N/O)N1CCSCC1	43515912	343254026	/nfs/dbraw/zinc/25/40/26/343254026.db2.gz	FFOCFICZYHNIBA-ZCFIWIBFSA-N	0	0	189.284	0.170	10	30		ACEERN
Cc1nc(C)n([C@@H](C)/C(N)=N/O)n1	43516433	343254092	/nfs/dbraw/zinc/25/40/92/343254092.db2.gz	WEJSHPAHBBPXRR-BYPYZUCNSA-N	0	0	183.215	0.202	10	30		ACEERN
Cc1nc(C)n([C@H](C)/C(N)=N/O)n1	43516434	343254098	/nfs/dbraw/zinc/25/40/98/343254098.db2.gz	WEJSHPAHBBPXRR-SCSAIBSYSA-N	0	0	183.215	0.202	10	30		ACEERN
Cc1cnn([C@@H](C)/C(N)=N/O)c1	43516417	343254126	/nfs/dbraw/zinc/25/41/26/343254126.db2.gz	JDWYEDWHVKWSGP-LURJTMIESA-N	0	0	168.200	0.499	10	30		ACEERN
Cc1cc(C)n([C@@H](C)/C(N)=N/O)n1	43516403	343254139	/nfs/dbraw/zinc/25/41/39/343254139.db2.gz	CEXCUKMMUUFVNP-ZETCQYMHSA-N	0	0	182.227	0.807	10	30		ACEERN
CNC(=O)[C@H]1CCCCN1[C@H](C)C#N	43522246	343254219	/nfs/dbraw/zinc/25/42/19/343254219.db2.gz	LFHQNFSEEVDKMR-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@@H](C#N)OC[C@@H]1CCOC1	43522761	343254249	/nfs/dbraw/zinc/25/42/49/343254249.db2.gz	LDAQRJAZEIUXRN-JGVFFNPUSA-N	0	0	155.197	0.952	10	30		ACEERN
COCCCO[C@H](C)C#N	43522725	343254268	/nfs/dbraw/zinc/25/42/68/343254268.db2.gz	XUJVYWHXEHQVDL-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C[C@@H](C#N)OC[C@H]1CCOC1	43522765	343254276	/nfs/dbraw/zinc/25/42/76/343254276.db2.gz	LDAQRJAZEIUXRN-YUMQZZPRSA-N	0	0	155.197	0.952	10	30		ACEERN
COCCCO[C@@H](C)C#N	43522723	343254286	/nfs/dbraw/zinc/25/42/86/343254286.db2.gz	XUJVYWHXEHQVDL-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CCCS(=O)(=O)[C@H](C)C#N	43522850	343254296	/nfs/dbraw/zinc/25/42/96/343254296.db2.gz	PEAYUVUTFYINDC-ZCFIWIBFSA-N	0	0	161.226	0.723	10	30		ACEERN
C[C@H](C#N)N(C)C1CC1	43521897	343254315	/nfs/dbraw/zinc/25/43/15/343254315.db2.gz	ZCHCNZJTWFQECV-ZCFIWIBFSA-N	0	0	124.187	0.993	10	30		ACEERN
C[C@H](C#N)N1CCC(CC(N)=O)CC1	43522280	343254379	/nfs/dbraw/zinc/25/43/79/343254379.db2.gz	MRRAONKBWXNGPY-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
CCCS(=O)(=O)[C@@H](C)C#N	43522848	343254427	/nfs/dbraw/zinc/25/44/27/343254427.db2.gz	PEAYUVUTFYINDC-LURJTMIESA-N	0	0	161.226	0.723	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@@H]1CO	43522068	343254503	/nfs/dbraw/zinc/25/45/03/343254503.db2.gz	BVLATNBEXAMKHQ-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)OC[C@H]1CCOC1	43522768	343254527	/nfs/dbraw/zinc/25/45/27/343254527.db2.gz	LDAQRJAZEIUXRN-SFYZADRCSA-N	0	0	155.197	0.952	10	30		ACEERN
C[C@H](C#N)n1ccnc1	43522448	343254531	/nfs/dbraw/zinc/25/45/31/343254531.db2.gz	QIOHZPARJQADHX-ZCFIWIBFSA-N	0	0	121.143	0.968	10	30		ACEERN
CNC(=O)[C@H]1CCCN1[C@H](C)C#N	43522229	343254546	/nfs/dbraw/zinc/25/45/46/343254546.db2.gz	VKSUROIPLGTSHR-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@H](C#N)NCCOC	43539071	343254745	/nfs/dbraw/zinc/25/47/45/343254745.db2.gz	AJRHOEFAZFJFJI-SSDOTTSWSA-N	0	0	142.202	0.525	10	30		ACEERN
CC[C@@H](SC)/C(N)=N/O	43542288	343255067	/nfs/dbraw/zinc/25/50/67/343255067.db2.gz	PNRJVKZWKIUMMZ-SCSAIBSYSA-N	0	0	148.231	0.874	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H](O)C1	43556553	343255081	/nfs/dbraw/zinc/25/50/81/343255081.db2.gz	ZMRPUYWUFZHTCD-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@@H]1C(=O)NC	43556673	343255133	/nfs/dbraw/zinc/25/51/33/343255133.db2.gz	ZLSVVTZRDMHYIB-DTWKUNHWSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](SC)/C(N)=N/O	43542287	343255141	/nfs/dbraw/zinc/25/51/41/343255141.db2.gz	PNRJVKZWKIUMMZ-BYPYZUCNSA-N	0	0	148.231	0.874	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@@H]1CO	43556456	343255143	/nfs/dbraw/zinc/25/51/43/343255143.db2.gz	ILLZOJRJYLXDFH-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@@H]1CO	43556454	343255158	/nfs/dbraw/zinc/25/51/58/343255158.db2.gz	ILLZOJRJYLXDFH-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H](CO)C1	43556367	343255200	/nfs/dbraw/zinc/25/52/00/343255200.db2.gz	QUBWGNKAEKDNBQ-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@@H]1C(N)=O	43556187	343255238	/nfs/dbraw/zinc/25/52/38/343255238.db2.gz	MKNQROQLEDVIPX-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H](O)C1	43556555	343255257	/nfs/dbraw/zinc/25/52/57/343255257.db2.gz	ZMRPUYWUFZHTCD-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@H](C#N)N1CCC(CO)CC1	43556210	343255286	/nfs/dbraw/zinc/25/52/86/343255286.db2.gz	HXFLFCAJSXSBDD-SNVBAGLBSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H](CO)C1	43556368	343255340	/nfs/dbraw/zinc/25/53/40/343255340.db2.gz	QUBWGNKAEKDNBQ-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@@H]1C(=O)NC	43556675	343255371	/nfs/dbraw/zinc/25/53/71/343255371.db2.gz	ZLSVVTZRDMHYIB-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
Cc1nn(CCC#N)c(N)c1[N+](=O)[O-]	43671133	343258862	/nfs/dbraw/zinc/25/88/62/343258862.db2.gz	LWGSMHAMKANVOO-UHFFFAOYSA-N	0	0	195.182	0.596	10	30		ACEERN
C[C@H]1CN(CC=O)[C@H](C)CO1	43803307	343259749	/nfs/dbraw/zinc/25/97/49/343259749.db2.gz	ITUVUBWJBAKOLS-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
CC1(C)CN(CC=O)CCO1	43803338	343259787	/nfs/dbraw/zinc/25/97/87/343259787.db2.gz	LRLACWPADBKWNY-UHFFFAOYSA-N	0	0	157.213	0.296	10	30		ACEERN
C[C@H]1CN(CC=O)C[C@H](C)O1	43803184	343259885	/nfs/dbraw/zinc/25/98/85/343259885.db2.gz	BQKXJLYYPRQLTQ-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
CC[C@@H]1CN(CC=O)CCO1	43803310	343259929	/nfs/dbraw/zinc/25/99/29/343259929.db2.gz	INZPVTBMTCJUPZ-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
Cc1nccn1CC=O	43803627	343259953	/nfs/dbraw/zinc/25/99/53/343259953.db2.gz	ZXVOUHWQFUVGFN-UHFFFAOYSA-N	0	0	124.143	0.390	10	30		ACEERN
C[C@H]1CN(CC=O)C[C@@H](C)O1	43803181	343260006	/nfs/dbraw/zinc/26/00/06/343260006.db2.gz	BQKXJLYYPRQLTQ-OCAPTIKFSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H]1CN(CC=O)[C@H](C)CO1	43803305	343260011	/nfs/dbraw/zinc/26/00/11/343260011.db2.gz	ITUVUBWJBAKOLS-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
Cc1nc(C)n(CC=O)n1	43803636	343260043	/nfs/dbraw/zinc/26/00/43/343260043.db2.gz	MOTRFRGQJWIMKB-UHFFFAOYSA-N	0	0	139.158	0.094	10	30		ACEERN
CC1(CCC=O)OCCO1	44082619	343260515	/nfs/dbraw/zinc/26/05/15/343260515.db2.gz	OGTSPQXEOKPHMW-UHFFFAOYSA-N	0	0	144.170	0.729	10	30		ACEERN
N#Cc1cc2c(cn1)NC(=O)C2	44184874	343261813	/nfs/dbraw/zinc/26/18/13/343261813.db2.gz	DFQOVFKPFYSOLD-UHFFFAOYSA-N	0	0	159.148	0.448	10	30		ACEERN
CCN(CC)C(=O)CN(C)CC#N	44296973	343263515	/nfs/dbraw/zinc/26/35/15/343263515.db2.gz	AMJWSFLNYOTIMZ-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
CN(CC#N)CC(=O)NC(C)(C)C	44292617	343263533	/nfs/dbraw/zinc/26/35/33/343263533.db2.gz	ASNVSGTVMOBEQQ-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cnn(C)c1	44411091	343264916	/nfs/dbraw/zinc/26/49/16/343264916.db2.gz	MIPMUTDLMOTYGV-ZETCQYMHSA-N	0	0	192.222	0.404	10	30		ACEERN
Cc1cc(C(=O)N(C)[C@H](C)C#N)on1	44411070	343265100	/nfs/dbraw/zinc/26/51/00/343265100.db2.gz	GSGUVGWNUMGZSM-SSDOTTSWSA-N	0	0	193.206	0.967	10	30		ACEERN
C[C@H](NCCC#N)c1cnn(C)c1	44495542	343266932	/nfs/dbraw/zinc/26/69/32/343266932.db2.gz	DDLQBAGMGSKCRS-QMMMGPOBSA-N	0	0	178.239	0.984	10	30		ACEERN
N#CCS(=O)(=O)Nc1ccccc1	44509324	343267035	/nfs/dbraw/zinc/26/70/35/343267035.db2.gz	OKTGTRHUAZTWAI-UHFFFAOYSA-N	0	0	196.231	0.952	10	30		ACEERN
N#CCC(=O)NCC[C@@H]1CCCO1	44510723	343267243	/nfs/dbraw/zinc/26/72/43/343267243.db2.gz	SCQJCPXKQQUGDZ-QMMMGPOBSA-N	0	0	182.223	0.585	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C)C#N)on1	44586052	343267617	/nfs/dbraw/zinc/26/76/17/343267617.db2.gz	FHVDYCNEWBDJMZ-ZCFIWIBFSA-N	0	0	179.179	0.625	10	30		ACEERN
CN(C)Nc1cncc(C#N)n1	44548139	343267663	/nfs/dbraw/zinc/26/76/63/343267663.db2.gz	MHFWMQZLFQGROI-UHFFFAOYSA-N	0	0	163.184	0.237	10	30		ACEERN
Cc1cc(C(=O)N[C@@H](C)C#N)on1	44586049	343267738	/nfs/dbraw/zinc/26/77/38/343267738.db2.gz	FHVDYCNEWBDJMZ-LURJTMIESA-N	0	0	179.179	0.625	10	30		ACEERN
N#Cc1nccc2c1NC(=O)C2	44713193	343268592	/nfs/dbraw/zinc/26/85/92/343268592.db2.gz	RSQBHJZWTYPDGS-UHFFFAOYSA-N	0	0	159.148	0.448	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)C[C@H]1CCCO1	44824487	343270198	/nfs/dbraw/zinc/27/01/98/343270198.db2.gz	MUQSPUQHDAIWQW-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCC(=O)N(CC)CC#N	45049340	343270943	/nfs/dbraw/zinc/27/09/43/343270943.db2.gz	DCRUBICFLSUKNF-UHFFFAOYSA-N	0	0	140.186	0.768	10	30		ACEERN
CC[C@]1(C)OC(N)=CC1=O	45817168	343272428	/nfs/dbraw/zinc/27/24/28/343272428.db2.gz	GJINYDIBFNNTIK-ZETCQYMHSA-N	0	0	141.170	0.555	10	30		ACEERN
CC[C@H](C)[C@@H]([NH2+]CCC#N)C(=O)[O-]	48544812	343274436	/nfs/dbraw/zinc/27/44/36/343274436.db2.gz	SYLKPFKVJHIHES-JGVFFNPUSA-N	0	0	184.239	0.989	10	30		ACEERN
C=CCNC(=O)c1c(NC)ncn1C	48546576	343274744	/nfs/dbraw/zinc/27/47/44/343274744.db2.gz	DCFRZUPJDNIOHN-UHFFFAOYSA-N	0	0	194.238	0.378	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCOC1	48626553	343274568	/nfs/dbraw/zinc/27/45/68/343274568.db2.gz	JBCHOMQJAJGHOP-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCOC1	48626559	343274652	/nfs/dbraw/zinc/27/46/52/343274652.db2.gz	JBCHOMQJAJGHOP-RQJHMYQMSA-N	0	0	168.196	0.051	10	30		ACEERN
C#CCOc1cnc([S@](C)=O)nc1	48545020	343274666	/nfs/dbraw/zinc/27/46/66/343274666.db2.gz	RRKZDIFNDYCWOJ-CYBMUJFWSA-N	0	0	196.231	0.226	10	30		ACEERN
C#CCOc1cnc([S@@](C)=O)nc1	48545018	343274675	/nfs/dbraw/zinc/27/46/75/343274675.db2.gz	RRKZDIFNDYCWOJ-ZDUSSCGKSA-N	0	0	196.231	0.226	10	30		ACEERN
CC[C@H](C)[C@H]([NH2+]CCC#N)C(=O)[O-]	48544808	343274726	/nfs/dbraw/zinc/27/47/26/343274726.db2.gz	SYLKPFKVJHIHES-YUMQZZPRSA-N	0	0	184.239	0.989	10	30		ACEERN
NC(=N[N+](=O)[O-])NC1CCCC1	48523244	343274729	/nfs/dbraw/zinc/27/47/29/343274729.db2.gz	XZRYPOLWUYVSKN-UHFFFAOYSA-N	0	0	172.188	0.025	10	30		ACEERN
CN(CCC#N)CCn1cccn1	49314536	343275202	/nfs/dbraw/zinc/27/52/02/343275202.db2.gz	DKJFGNMGNQRFEB-UHFFFAOYSA-N	0	0	178.239	0.729	10	30		ACEERN
COCCNC(=O)[C@H](C)CC#N	49804968	343276394	/nfs/dbraw/zinc/27/63/94/343276394.db2.gz	UGWWWEGKEHOKOQ-SSDOTTSWSA-N	0	0	170.212	0.299	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1CC1	49804563	343276469	/nfs/dbraw/zinc/27/64/69/343276469.db2.gz	GDUFBSZWOXNVJR-ZCFIWIBFSA-N	0	0	152.197	0.815	10	30		ACEERN
COCCNC(=O)[C@@H](C)CC#N	49804967	343276516	/nfs/dbraw/zinc/27/65/16/343276516.db2.gz	UGWWWEGKEHOKOQ-ZETCQYMHSA-N	0	0	170.212	0.299	10	30		ACEERN
COCCCNC(=O)[C@H](C)CC#N	49805902	343276867	/nfs/dbraw/zinc/27/68/67/343276867.db2.gz	JBQFTQQDAYJMRV-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
COCCCNC(=O)[C@@H](C)CC#N	49805901	343276941	/nfs/dbraw/zinc/27/69/41/343276941.db2.gz	JBQFTQQDAYJMRV-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCOCC1	49805743	343276988	/nfs/dbraw/zinc/27/69/88/343276988.db2.gz	NIBMXCAKDVOFEO-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCN(C)CC1	49811538	343277143	/nfs/dbraw/zinc/27/71/43/343277143.db2.gz	KETHNEZFUXGJTC-SECBINFHSA-N	0	0	195.266	0.310	10	30		ACEERN
CC1=NC(=O)N[C@@H](C#N)C1	49943437	343277204	/nfs/dbraw/zinc/27/72/04/343277204.db2.gz	DGGSGBCWYLDGJY-RXMQYKEDSA-N	0	0	137.142	0.453	10	30		ACEERN
CC1=NC(=O)N[C@H](C#N)C1	49943436	343277395	/nfs/dbraw/zinc/27/73/95/343277395.db2.gz	DGGSGBCWYLDGJY-YFKPBYRVSA-N	0	0	137.142	0.453	10	30		ACEERN
CCN(CCC(=O)OC)[C@@H](C)C#N	50053575	343277889	/nfs/dbraw/zinc/27/78/89/343277889.db2.gz	ZDSQDJTZCLPOCO-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
Cc1csc(=O)n1CC=O	50130396	343278629	/nfs/dbraw/zinc/27/86/29/343278629.db2.gz	AGLQTGJODXMETN-UHFFFAOYSA-N	0	0	157.194	0.417	10	30		ACEERN
CN(CC=O)[C@@H]1CCSC1	50133534	343278632	/nfs/dbraw/zinc/27/86/32/343278632.db2.gz	JURLGWMZOMBQDE-SSDOTTSWSA-N	0	0	159.254	0.623	10	30		ACEERN
Cc1cccc(=O)n1CC=O	50131067	343278715	/nfs/dbraw/zinc/27/87/15/343278715.db2.gz	MLXFBMWHPWGSTO-UHFFFAOYSA-N	0	0	151.165	0.356	10	30		ACEERN
Cc1cc(C)n(CC=O)c(=O)n1	50127330	343278730	/nfs/dbraw/zinc/27/87/30/343278730.db2.gz	WKGMGWQMONKBJV-UHFFFAOYSA-N	0	0	166.180	0.059	10	30		ACEERN
O=CCN1CCCSCC1	50157709	343278732	/nfs/dbraw/zinc/27/87/32/343278732.db2.gz	QIFIQLGUHLNZAZ-UHFFFAOYSA-N	0	0	159.254	0.624	10	30		ACEERN
CN(CCC#N)[C@@H]1CCCC1=O	50132654	343278832	/nfs/dbraw/zinc/27/88/32/343278832.db2.gz	YEGQBKRFJWZCEB-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
CN(CC=O)[C@H]1CCSC1	50133535	343278850	/nfs/dbraw/zinc/27/88/50/343278850.db2.gz	JURLGWMZOMBQDE-ZETCQYMHSA-N	0	0	159.254	0.623	10	30		ACEERN
C=CC(=O)N[C@H](C)CC#N	50392107	343282490	/nfs/dbraw/zinc/28/24/90/343282490.db2.gz	UFPSMUGWBCCAQH-ZCFIWIBFSA-N	0	0	138.170	0.591	10	30		ACEERN
CC[C@@H](CC#N)N[C@@H]1CCCNC1=O	50396072	343282562	/nfs/dbraw/zinc/28/25/62/343282562.db2.gz	PUWSVYXDOXSJGI-DTWKUNHWSA-N	0	0	195.266	0.547	10	30		ACEERN
C[C@H](CC#N)N[C@@H]1CCCNC1=O	50396147	343282594	/nfs/dbraw/zinc/28/25/94/343282594.db2.gz	BVOFHWFMDPDZCM-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C=CC(=O)N[C@@H](C)CC#N	50392105	343282646	/nfs/dbraw/zinc/28/26/46/343282646.db2.gz	UFPSMUGWBCCAQH-LURJTMIESA-N	0	0	138.170	0.591	10	30		ACEERN
C[C@H](C#N)N[C@H](C)c1nncn1C	50418507	343282654	/nfs/dbraw/zinc/28/26/54/343282654.db2.gz	UAFUCMKURXKDAJ-RNFRBKRXSA-N	0	0	179.227	0.378	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@H]1CSCN1	50392231	343282705	/nfs/dbraw/zinc/28/27/05/343282705.db2.gz	IJSXIJIDBNSHRU-RNFRBKRXSA-N	0	0	199.279	0.067	10	30		ACEERN
C[C@@H](CC#N)N1C(=O)C=CC1=O	50391698	343282710	/nfs/dbraw/zinc/28/27/10/343282710.db2.gz	GXMROLBQYAVBPE-LURJTMIESA-N	0	0	164.164	0.214	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H]1CSCN1	50392226	343282713	/nfs/dbraw/zinc/28/27/13/343282713.db2.gz	IJSXIJIDBNSHRU-RQJHMYQMSA-N	0	0	199.279	0.067	10	30		ACEERN
C[C@H](N[C@H](C)C#N)c1nncn1C	50418504	343282717	/nfs/dbraw/zinc/28/27/17/343282717.db2.gz	UAFUCMKURXKDAJ-RQJHMYQMSA-N	0	0	179.227	0.378	10	30		ACEERN
CC1=CC(=O)N([C@H](C)CC#N)C1=O	50391756	343282764	/nfs/dbraw/zinc/28/27/64/343282764.db2.gz	DYOBQFGDRMWERZ-SSDOTTSWSA-N	0	0	178.191	0.604	10	30		ACEERN
C[C@H](CC#N)N[C@H]1CCCNC1=O	50396149	343282832	/nfs/dbraw/zinc/28/28/32/343282832.db2.gz	BVOFHWFMDPDZCM-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@H](CC#N)N[C@@H]1CCCNC1=O	50396073	343282837	/nfs/dbraw/zinc/28/28/37/343282837.db2.gz	PUWSVYXDOXSJGI-RKDXNWHRSA-N	0	0	195.266	0.547	10	30		ACEERN
Cc1ccc(OCC#N)c(N)n1	50440846	343283006	/nfs/dbraw/zinc/28/30/06/343283006.db2.gz	GATAIXGZMILFAJ-UHFFFAOYSA-N	0	0	163.180	0.875	10	30		ACEERN
Cc1oncc1C(=O)NCCC#N	50499311	343283081	/nfs/dbraw/zinc/28/30/81/343283081.db2.gz	KHRBOOSTCCTOKV-UHFFFAOYSA-N	0	0	179.179	0.627	10	30		ACEERN
Cc1ccc([N+](=O)[O-])cc1/C(N)=N/O	50441154	343283173	/nfs/dbraw/zinc/28/31/73/343283173.db2.gz	FLSLRLIYAVKXKU-UHFFFAOYSA-N	0	0	195.178	0.998	10	30		ACEERN
C[C@@H](OC1CCC1)/C(N)=N/O	50520629	343283419	/nfs/dbraw/zinc/28/34/19/343283419.db2.gz	ALCXICORHWZUGU-RXMQYKEDSA-N	0	0	158.201	0.690	10	30		ACEERN
C1CC(OC[C@@H]2CO2)C1	50520396	343283440	/nfs/dbraw/zinc/28/34/40/343283440.db2.gz	GHQRKHFAEXIECB-SSDOTTSWSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@](N)(C#N)COC1CCC1	50521426	343283585	/nfs/dbraw/zinc/28/35/85/343283585.db2.gz	WSFXTMGFJKNNIR-QMMMGPOBSA-N	0	0	154.213	0.796	10	30		ACEERN
C1CC(OC[C@H]2CO2)C1	50520397	343283622	/nfs/dbraw/zinc/28/36/22/343283622.db2.gz	GHQRKHFAEXIECB-ZETCQYMHSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@@H]1CCCN(C[C@H](N)C#N)[C@@H]1C	50567096	343284960	/nfs/dbraw/zinc/28/49/60/343284960.db2.gz	NNAULWYBZBNWGX-OPRDCNLKSA-N	0	0	181.283	0.958	10	30		ACEERN
Cc1cnc(C(=NN)NC2CC2)cn1	50891847	343286800	/nfs/dbraw/zinc/28/68/00/343286800.db2.gz	CVOTXGDOFICRDZ-UHFFFAOYSA-N	0	0	191.238	0.157	10	30		ACEERN
Cc1nnc(SC[C@](C)(N)C#N)o1	51038717	343288355	/nfs/dbraw/zinc/28/83/55/343288355.db2.gz	LWDMLMCMTRHFBU-SSDOTTSWSA-N	0	0	198.251	0.711	10	30		ACEERN
C#CCC(=O)C1CC1	51074336	343288598	/nfs/dbraw/zinc/28/85/98/343288598.db2.gz	OROOJSFKLGTKER-UHFFFAOYSA-N	0	0	108.140	0.989	10	30		ACEERN
C=C=CC(=O)c1ncccn1	51074340	343288697	/nfs/dbraw/zinc/28/86/97/343288697.db2.gz	XSQZWEGYDQTQJA-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
C#CCC(=O)COC	51074354	343288701	/nfs/dbraw/zinc/28/87/01/343288701.db2.gz	ADYFOLMSLIWZMY-UHFFFAOYSA-N	0	0	112.128	0.225	10	30		ACEERN
N#Cc1cc2c(nc1NN)CCOC2	51170580	343289144	/nfs/dbraw/zinc/28/91/44/343289144.db2.gz	STIIMTZUCMCLQG-UHFFFAOYSA-N	0	0	190.206	0.312	10	30		ACEERN
CC[C@](C)(C#N)n1cnnc1	51332727	343289357	/nfs/dbraw/zinc/28/93/57/343289357.db2.gz	RYFLNQAOWVYGID-SSDOTTSWSA-N	0	0	150.185	0.927	10	30		ACEERN
C[C@H](CC#N)n1cnnc1	51332736	343289407	/nfs/dbraw/zinc/28/94/07/343289407.db2.gz	NSYLTZFPSCCTDB-ZCFIWIBFSA-N	0	0	136.158	0.753	10	30		ACEERN
C[C@H](C#N)n1cnnc1	51332716	343289426	/nfs/dbraw/zinc/28/94/26/343289426.db2.gz	QQCYGGYSULYUPC-RXMQYKEDSA-N	0	0	122.131	0.363	10	30		ACEERN
CC[C@H](C#N)n1cnnc1	51332718	343289495	/nfs/dbraw/zinc/28/94/95/343289495.db2.gz	LVATXNPOIWVFPX-ZCFIWIBFSA-N	0	0	136.158	0.753	10	30		ACEERN
CC[C@@](C)(C#N)n1cnnc1	51332726	343289714	/nfs/dbraw/zinc/28/97/14/343289714.db2.gz	RYFLNQAOWVYGID-ZETCQYMHSA-N	0	0	150.185	0.927	10	30		ACEERN
CC[C@@H](C#N)n1cnnc1	51332717	343289740	/nfs/dbraw/zinc/28/97/40/343289740.db2.gz	LVATXNPOIWVFPX-LURJTMIESA-N	0	0	136.158	0.753	10	30		ACEERN
Cc1ccc(/C(N)=N/O)c(O)c1	51581026	343289893	/nfs/dbraw/zinc/28/98/93/343289893.db2.gz	YQALYHUGNCUTPU-UHFFFAOYSA-N	0	0	166.180	0.795	10	30		ACEERN
Cc1ccc(C(N)=NN)c(F)c1	51596256	343289950	/nfs/dbraw/zinc/28/99/50/343289950.db2.gz	CMCQJWQLPIPCBP-UHFFFAOYSA-N	0	0	167.187	0.713	10	30		ACEERN
Cc1cccc(CNC(=O)CC#N)n1	51576862	343290134	/nfs/dbraw/zinc/29/01/34/343290134.db2.gz	NPLBEDASOSCDST-UHFFFAOYSA-N	0	0	189.218	0.920	10	30		ACEERN
CC#CC[C@@H](O)c1ncccn1	51664797	343291078	/nfs/dbraw/zinc/29/10/78/343291078.db2.gz	FLLPDWYSEOYQQN-MRVPVSSYSA-N	0	0	162.192	0.923	10	30		ACEERN
CC#CCC(C)=O	51664575	343291206	/nfs/dbraw/zinc/29/12/06/343291206.db2.gz	JASFMDHQLIHRFL-UHFFFAOYSA-N	0	0	96.129	0.989	10	30		ACEERN
CC#CCN(CCC)CC(=O)OC	51666315	343291303	/nfs/dbraw/zinc/29/13/03/343291303.db2.gz	DFQRXEPGEJJILT-UHFFFAOYSA-N	0	0	183.251	0.895	10	30		ACEERN
CC#CCN(C)CC(=O)OCC	51666318	343291440	/nfs/dbraw/zinc/29/14/40/343291440.db2.gz	BNOWWKOQJNOKQE-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
CC#CCN(CC(=O)OC)C(C)C	51666306	343291450	/nfs/dbraw/zinc/29/14/50/343291450.db2.gz	HXXKTOULFJGEPZ-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
CCc1ccc(C(N)=NN)o1	51722777	343292291	/nfs/dbraw/zinc/29/22/91/343292291.db2.gz	ALMAPAHLMPRDIY-UHFFFAOYSA-N	0	0	153.185	0.421	10	30		ACEERN
C[C@@H]1CCN(C[C@H](N)C#N)[C@H](C)C1	51747490	343292732	/nfs/dbraw/zinc/29/27/32/343292732.db2.gz	XFVKWAGIHQBBSB-OPRDCNLKSA-N	0	0	181.283	0.958	10	30		ACEERN
CNC(=NN)c1ncccc1C	51813776	343293634	/nfs/dbraw/zinc/29/36/34/343293634.db2.gz	NKDJSBBZBXEUJM-UHFFFAOYSA-N	0	0	164.212	0.230	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H](CCO)C1	51916286	343295452	/nfs/dbraw/zinc/29/54/52/343295452.db2.gz	ODSPMXRQBXFVLV-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
Cc1ncn([C@H](C)/C(N)=N/O)c1C	51927129	343295911	/nfs/dbraw/zinc/29/59/11/343295911.db2.gz	BEAPPFDEVQXXOR-SSDOTTSWSA-N	0	0	182.227	0.807	10	30		ACEERN
Cc1ncn([C@@H](C)/C(N)=N/O)c1C	51927128	343296069	/nfs/dbraw/zinc/29/60/69/343296069.db2.gz	BEAPPFDEVQXXOR-ZETCQYMHSA-N	0	0	182.227	0.807	10	30		ACEERN
Cc1ncn(C[C@H]2CO2)c1C	51926909	343296155	/nfs/dbraw/zinc/29/61/55/343296155.db2.gz	VOAHEVCOUPIYNC-QMMMGPOBSA-N	0	0	152.197	0.899	10	30		ACEERN
Cc1ncn(C[C@@H]2CO2)c1C	51926908	343296251	/nfs/dbraw/zinc/29/62/51/343296251.db2.gz	VOAHEVCOUPIYNC-MRVPVSSYSA-N	0	0	152.197	0.899	10	30		ACEERN
Cc1ncn(C[C@](C)(N)C#N)c1C	51928007	343296462	/nfs/dbraw/zinc/29/64/62/343296462.db2.gz	YWSKQRINBRIPDQ-SECBINFHSA-N	0	0	178.239	0.741	10	30		ACEERN
Cc1ncn(C[C@@H](N)C#N)c1C	51928044	343296470	/nfs/dbraw/zinc/29/64/70/343296470.db2.gz	SHJSQCDLLUOLTI-QMMMGPOBSA-N	0	0	164.212	0.351	10	30		ACEERN
Cc1ncn(C[C@@](C)(N)C#N)c1C	51928008	343296618	/nfs/dbraw/zinc/29/66/18/343296618.db2.gz	YWSKQRINBRIPDQ-VIFPVBQESA-N	0	0	178.239	0.741	10	30		ACEERN
C#CCN[C@H](C#N)C(C)C	51962870	343297102	/nfs/dbraw/zinc/29/71/02/343297102.db2.gz	SSRJRDOFDLUVFR-MRVPVSSYSA-N	0	0	136.198	0.757	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCCC[C@@H]1O	52010120	343297492	/nfs/dbraw/zinc/29/74/92/343297492.db2.gz	MWDQHQMUUPXWIU-HLTSFMKQSA-N	0	0	196.250	0.566	10	30		ACEERN
CN(C)[C@H](C#N)C1CCOCC1	52179617	343301894	/nfs/dbraw/zinc/30/18/94/343301894.db2.gz	QVEVNKVZLWRXBD-SECBINFHSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H]1C[C@@H]1NCC#N	52287742	343304279	/nfs/dbraw/zinc/30/42/79/343304279.db2.gz	DWECMYKGPIDLJS-WDSKDSINSA-N	0	0	110.160	0.508	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)CC#N	52290212	343304637	/nfs/dbraw/zinc/30/46/37/343304637.db2.gz	SOFJPQGTXQZZOO-NTSWFWBYSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1C[C@H]1C	52290606	343304674	/nfs/dbraw/zinc/30/46/74/343304674.db2.gz	RNZREUXDUNHLRG-DSYKOEDSSA-N	0	0	152.197	0.671	10	30		ACEERN
N#CCN1CCC[C@H]1CCCO	52759556	343307153	/nfs/dbraw/zinc/30/71/53/343307153.db2.gz	OQRHRTHXLYLHIL-VIFPVBQESA-N	0	0	168.240	0.747	10	30		ACEERN
Cc1cc(SC[C@@H](N)C#N)n(C)n1	52311715	343305667	/nfs/dbraw/zinc/30/56/67/343305667.db2.gz	MHTYXNUFTXGCRE-ZETCQYMHSA-N	0	0	196.279	0.672	10	30		ACEERN
Cc1cc(SC[C@H](N)C#N)n(C)n1	52311714	343305845	/nfs/dbraw/zinc/30/58/45/343305845.db2.gz	MHTYXNUFTXGCRE-SSDOTTSWSA-N	0	0	196.279	0.672	10	30		ACEERN
CC#CCC(=O)CS(C)(=O)=O	52788640	343306909	/nfs/dbraw/zinc/30/69/09/343306909.db2.gz	IGECKVQCNKUPKX-UHFFFAOYSA-N	0	0	174.221	0.014	10	30		ACEERN
N#CCN1CCC[C@@H]1CCCO	52759555	343307080	/nfs/dbraw/zinc/30/70/80/343307080.db2.gz	OQRHRTHXLYLHIL-SECBINFHSA-N	0	0	168.240	0.747	10	30		ACEERN
CN(CCC#N)c1cccnn1	52815695	343307523	/nfs/dbraw/zinc/30/75/23/343307523.db2.gz	KHLTYRPIESTKIL-UHFFFAOYSA-N	0	0	162.196	0.826	10	30		ACEERN
N/C(=N\O)NCc1ccco1	52833091	343308883	/nfs/dbraw/zinc/30/88/83/343308883.db2.gz	URXOTSBLDPPSOH-UHFFFAOYSA-N	0	0	155.157	0.073	10	30		ACEERN
COc1ccc(N/C(N)=N/O)cn1	52833204	343309040	/nfs/dbraw/zinc/30/90/40/343309040.db2.gz	VRJNOUJDJKCJNS-UHFFFAOYSA-N	0	0	182.183	0.206	10	30		ACEERN
N/C(=N/O)N1CCc2ccccc21	52833257	343309056	/nfs/dbraw/zinc/30/90/56/343309056.db2.gz	JNBWKHQGJVLHBG-UHFFFAOYSA-N	0	0	177.207	0.753	10	30		ACEERN
COc1ccccc1CN/C(N)=N/O	52833429	343309174	/nfs/dbraw/zinc/30/91/74/343309174.db2.gz	HFTJRRITURQWSM-UHFFFAOYSA-N	0	0	195.222	0.489	10	30		ACEERN
N/C(=N\O)NCc1ccc(F)cc1	52833237	343309229	/nfs/dbraw/zinc/30/92/29/343309229.db2.gz	IBSLKWWBSAWFKX-UHFFFAOYSA-N	0	0	183.186	0.619	10	30		ACEERN
COc1cccc(N/C(N)=N/O)c1	52833296	343309235	/nfs/dbraw/zinc/30/92/35/343309235.db2.gz	PYSIPLCQEHHSBG-UHFFFAOYSA-N	0	0	181.195	0.811	10	30		ACEERN
N/C(=N\O)NCc1ccccc1F	52833255	343309268	/nfs/dbraw/zinc/30/92/68/343309268.db2.gz	FHLVTOZCWORNDO-UHFFFAOYSA-N	0	0	183.186	0.619	10	30		ACEERN
N/C(=N\O)NCc1cccc(F)c1	52833397	343309310	/nfs/dbraw/zinc/30/93/10/343309310.db2.gz	GPHIBZXLFKLYIT-UHFFFAOYSA-N	0	0	183.186	0.619	10	30		ACEERN
N/C(=N\O)Nc1cccnc1	52833125	343309314	/nfs/dbraw/zinc/30/93/14/343309314.db2.gz	VXGHMTZUAZXCDJ-UHFFFAOYSA-N	0	0	152.157	0.197	10	30		ACEERN
C[C@H](N/C(N)=N/O)c1ccco1	52833703	343309515	/nfs/dbraw/zinc/30/95/15/343309515.db2.gz	IOMQATIYRYZCDV-YFKPBYRVSA-N	0	0	169.184	0.634	10	30		ACEERN
Cc1cccc(CN/C(N)=N/O)n1	52833869	343309519	/nfs/dbraw/zinc/30/95/19/343309519.db2.gz	IEACCLSTYVPJAX-UHFFFAOYSA-N	0	0	180.211	0.184	10	30		ACEERN
C[C@H](N/C(N)=N/O)c1ccccn1	52833706	343309527	/nfs/dbraw/zinc/30/95/27/343309527.db2.gz	WYMVNFOFFPGHPY-LURJTMIESA-N	0	0	180.211	0.436	10	30		ACEERN
N/C(=N\O)NCc1cccs1	52833617	343309604	/nfs/dbraw/zinc/30/96/04/343309604.db2.gz	JWSKWTGVYFCGQD-UHFFFAOYSA-N	0	0	171.225	0.542	10	30		ACEERN
Cc1n[nH]c(C)c1NC(N)=NO	52833741	343309609	/nfs/dbraw/zinc/30/96/09/343309609.db2.gz	KQGLYNQGHYRQAF-UHFFFAOYSA-N	0	0	169.188	0.142	10	30		ACEERN
CN(CC(F)(F)F)/C(N)=N/O	52833860	343309688	/nfs/dbraw/zinc/30/96/88/343309688.db2.gz	HFGXENSZBYIORL-UHFFFAOYSA-N	0	0	171.122	0.184	10	30		ACEERN
C[C@H](N/C(N)=N/O)c1cccnc1	52833699	343309695	/nfs/dbraw/zinc/30/96/95/343309695.db2.gz	IMBCPFBFWQBGHG-LURJTMIESA-N	0	0	180.211	0.436	10	30		ACEERN
C[C@@H](N/C(N)=N/O)c1ccccn1	52833708	343309765	/nfs/dbraw/zinc/30/97/65/343309765.db2.gz	WYMVNFOFFPGHPY-ZCFIWIBFSA-N	0	0	180.211	0.436	10	30		ACEERN
C[C@@H](N/C(N)=N/O)c1ccco1	52833705	343309781	/nfs/dbraw/zinc/30/97/81/343309781.db2.gz	IOMQATIYRYZCDV-RXMQYKEDSA-N	0	0	169.184	0.634	10	30		ACEERN
CN(C)c1ccc(N/C(N)=N/O)cc1	52833813	343309838	/nfs/dbraw/zinc/30/98/38/343309838.db2.gz	SUFXQKTWZLGDHX-UHFFFAOYSA-N	0	0	194.238	0.868	10	30		ACEERN
Cc1ccc(CN/C(N)=N/O)s1	52833918	343309994	/nfs/dbraw/zinc/30/99/94/343309994.db2.gz	JHVSRTOKUAISKR-UHFFFAOYSA-N	0	0	185.252	0.850	10	30		ACEERN
COc1ccc(N(C)/C(N)=N/O)cc1	52834307	343309996	/nfs/dbraw/zinc/30/99/96/343309996.db2.gz	PJIGBMOXXZJAKT-UHFFFAOYSA-N	0	0	195.222	0.835	10	30		ACEERN
COc1cccc(N(C)/C(N)=N/O)c1	52834212	343310060	/nfs/dbraw/zinc/31/00/60/343310060.db2.gz	SDJQDJLKQDBYDT-UHFFFAOYSA-N	0	0	195.222	0.835	10	30		ACEERN
CN(/C(N)=N/O)c1ccc(F)cc1	52834241	343310113	/nfs/dbraw/zinc/31/01/13/343310113.db2.gz	SUAYEDQHVCOFBR-UHFFFAOYSA-N	0	0	183.186	0.966	10	30		ACEERN
Cc1ccc([C@@H](C)N/C(N)=N/O)o1	52834259	343310134	/nfs/dbraw/zinc/31/01/34/343310134.db2.gz	YTBXRDJQVCJOIJ-ZCFIWIBFSA-N	0	0	183.211	0.943	10	30		ACEERN
Cc1ncc(CN/C(N)=N/O)s1	52834314	343310234	/nfs/dbraw/zinc/31/02/34/343310234.db2.gz	WUEWQDOQGNFUQZ-UHFFFAOYSA-N	0	0	186.240	0.245	10	30		ACEERN
Cc1ccc([C@H](C)N/C(N)=N/O)o1	52834260	343310414	/nfs/dbraw/zinc/31/04/14/343310414.db2.gz	YTBXRDJQVCJOIJ-LURJTMIESA-N	0	0	183.211	0.943	10	30		ACEERN
Cc1nc(CN/C(N)=N/O)cs1	52834349	343310525	/nfs/dbraw/zinc/31/05/25/343310525.db2.gz	RITUZTDWBFWIIV-UHFFFAOYSA-N	0	0	186.240	0.245	10	30		ACEERN
COCc1cccc(N/C(N)=N/O)c1	52834477	343310582	/nfs/dbraw/zinc/31/05/82/343310582.db2.gz	AAGMEPBMUUDABH-UHFFFAOYSA-N	0	0	195.222	0.949	10	30		ACEERN
CN(/C(N)=N/O)c1ccccc1F	52834369	343310603	/nfs/dbraw/zinc/31/06/03/343310603.db2.gz	XTCBWFDEWCGIBO-UHFFFAOYSA-N	0	0	183.186	0.966	10	30		ACEERN
CN(/C(N)=N/O)c1cccc(F)c1	52834437	343310790	/nfs/dbraw/zinc/31/07/90/343310790.db2.gz	OTRGYFPIFHODIF-UHFFFAOYSA-N	0	0	183.186	0.966	10	30		ACEERN
Cc1csc(CN/C(N)=N/O)n1	52834377	343310890	/nfs/dbraw/zinc/31/08/90/343310890.db2.gz	MLPQEPRTOOZTCG-UHFFFAOYSA-N	0	0	186.240	0.245	10	30		ACEERN
CNC(=NN)c1cc(C)ccc1F	52999419	343311932	/nfs/dbraw/zinc/31/19/32/343311932.db2.gz	FRRGCXLQETVVCY-UHFFFAOYSA-N	0	0	181.214	0.974	10	30		ACEERN
Cc1ccc(F)c(C(N)=NN)c1	52999438	343312052	/nfs/dbraw/zinc/31/20/52/343312052.db2.gz	JIYHWBLJHOKBKL-UHFFFAOYSA-N	0	0	167.187	0.713	10	30		ACEERN
C#CC(=O)NC1(CO)CCCCC1	53074877	343312339	/nfs/dbraw/zinc/31/23/39/343312339.db2.gz	RGUSNODEXXNLSJ-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
C#CC(=O)NC1(CO)CCCC1	53066498	343312342	/nfs/dbraw/zinc/31/23/42/343312342.db2.gz	DWJLCUDXCDCWJW-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
Cc1ccc(CN/C(N)=N/O)o1	53043925	343312616	/nfs/dbraw/zinc/31/26/16/343312616.db2.gz	AEHZIISTGOKOOW-UHFFFAOYSA-N	0	0	169.184	0.382	10	30		ACEERN
C#CC(=O)N[C@]1(CO)CCC[C@@H](C)C1	53105757	343312857	/nfs/dbraw/zinc/31/28/57/343312857.db2.gz	GACSHZDRPSRUJV-MWLCHTKSSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)N[C@]1(CO)CCC[C@H](C)C1	53105759	343312862	/nfs/dbraw/zinc/31/28/62/343312862.db2.gz	GACSHZDRPSRUJV-GXSJLCMTSA-N	0	0	195.262	0.677	10	30		ACEERN
COC[C@](C)(C#N)N1CCOCC1	53199843	343313253	/nfs/dbraw/zinc/31/32/53/343313253.db2.gz	IRWXXUMOEPSHNW-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
CC[C@](C)(C#N)NCCO	53707912	343315076	/nfs/dbraw/zinc/31/50/76/343315076.db2.gz	FADQSJDRGLINPD-SSDOTTSWSA-N	0	0	142.202	0.261	10	30		ACEERN
COCCC(=O)NC1(C#N)CCCC1	53731243	343315104	/nfs/dbraw/zinc/31/51/04/343315104.db2.gz	GYXLTXBEDLVMCG-UHFFFAOYSA-N	0	0	196.250	0.975	10	30		ACEERN
COCCC(=O)N[C@H](C)C#N	53731235	343315120	/nfs/dbraw/zinc/31/51/20/343315120.db2.gz	GHGGEHXGJQMLRF-ZCFIWIBFSA-N	0	0	156.185	0.051	10	30		ACEERN
CC[C@@](C)(C#N)NCCO	53707911	343315187	/nfs/dbraw/zinc/31/51/87/343315187.db2.gz	FADQSJDRGLINPD-ZETCQYMHSA-N	0	0	142.202	0.261	10	30		ACEERN
COCCC(=O)N[C@@H](C)C#N	53731233	343315189	/nfs/dbraw/zinc/31/51/89/343315189.db2.gz	GHGGEHXGJQMLRF-LURJTMIESA-N	0	0	156.185	0.051	10	30		ACEERN
COCCC(=O)N(C)CC#N	53731283	343315483	/nfs/dbraw/zinc/31/54/83/343315483.db2.gz	BQGYSULADRPUAC-UHFFFAOYSA-N	0	0	156.185	0.005	10	30		ACEERN
CCOCCC(=O)N(C)[C@@H](C)C#N	53733182	343315525	/nfs/dbraw/zinc/31/55/25/343315525.db2.gz	AQNNIWRRRSIKHJ-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCOCCC(=O)N[C@H](C)C#N	53733125	343315570	/nfs/dbraw/zinc/31/55/70/343315570.db2.gz	GXHFTOFFFCLEEY-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOCCC(=O)N[C@@H](C)C#N	53733123	343315756	/nfs/dbraw/zinc/31/57/56/343315756.db2.gz	GXHFTOFFFCLEEY-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
CCOCCC(=O)N(C)[C@H](C)C#N	53733183	343315777	/nfs/dbraw/zinc/31/57/77/343315777.db2.gz	AQNNIWRRRSIKHJ-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CC[C@@H](CC#N)NS(C)(=O)=O	54178799	343319400	/nfs/dbraw/zinc/31/94/00/343319400.db2.gz	GCDQVMJFIFHAKX-LURJTMIESA-N	0	0	176.241	0.228	10	30		ACEERN
CC(C)NC(=O)CCN(C)CC#N	54048446	343317442	/nfs/dbraw/zinc/31/74/42/343317442.db2.gz	AVRONJLCYQTYFN-UHFFFAOYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)NC(=O)CCN(C)CCC#N	54048441	343317622	/nfs/dbraw/zinc/31/76/22/343317622.db2.gz	LQDMAVQFMDRACF-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
C#CCN1CCCC[C@@H]1C=O	54238012	343320226	/nfs/dbraw/zinc/32/02/26/343320226.db2.gz	ANLBFFKHTOVTLR-SECBINFHSA-N	0	0	151.209	0.673	10	30		ACEERN
CC(=O)NCCCC#N	54137710	343318335	/nfs/dbraw/zinc/31/83/35/343318335.db2.gz	ZBRUERPJJXHZDE-UHFFFAOYSA-N	0	0	126.159	0.426	10	30		ACEERN
CCS(=O)(=O)NCCCC#N	54138484	343318353	/nfs/dbraw/zinc/31/83/53/343318353.db2.gz	DUNOJQPRSRHYEL-UHFFFAOYSA-N	0	0	176.241	0.229	10	30		ACEERN
CC1=CC(=O)N(CCCC#N)C1=O	54138777	343318368	/nfs/dbraw/zinc/31/83/68/343318368.db2.gz	ZBMMZMHPGWBWST-UHFFFAOYSA-N	0	0	178.191	0.605	10	30		ACEERN
C=CC(=O)NC[C@H](C)C#N	54156698	343318379	/nfs/dbraw/zinc/31/83/79/343318379.db2.gz	HCQVYSIGYVSZMD-ZCFIWIBFSA-N	0	0	138.170	0.448	10	30		ACEERN
C=CC(=O)NCCCC#N	54137600	343318413	/nfs/dbraw/zinc/31/84/13/343318413.db2.gz	GHSNTKGHISEGCD-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
N#CCCCNC(=O)c1ccon1	54138187	343318473	/nfs/dbraw/zinc/31/84/73/343318473.db2.gz	DPGBIMQWXSAEFU-UHFFFAOYSA-N	0	0	179.179	0.708	10	30		ACEERN
C=CC(=O)NC[C@@H](C)C#N	54156700	343318481	/nfs/dbraw/zinc/31/84/81/343318481.db2.gz	HCQVYSIGYVSZMD-LURJTMIESA-N	0	0	138.170	0.448	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)C=CC1=O	54157954	343318571	/nfs/dbraw/zinc/31/85/71/343318571.db2.gz	LICNPAAJEAPQAN-LURJTMIESA-N	0	0	164.164	0.071	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@H]1C[C@H]1C	54157256	343318613	/nfs/dbraw/zinc/31/86/13/343318613.db2.gz	KUAZBYFYSPBPJW-XLPZGREQSA-N	0	0	166.224	0.918	10	30		ACEERN
C[C@H](C#N)CN1C(=O)C=CC1=O	54157953	343318642	/nfs/dbraw/zinc/31/86/42/343318642.db2.gz	LICNPAAJEAPQAN-ZCFIWIBFSA-N	0	0	164.164	0.071	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)NC[C@@H](C)C#N	54157255	343318651	/nfs/dbraw/zinc/31/86/51/343318651.db2.gz	KUAZBYFYSPBPJW-FXQIFTODSA-N	0	0	166.224	0.918	10	30		ACEERN
CC1=CC(=O)N(C[C@H](C)C#N)C1=O	54157982	343318700	/nfs/dbraw/zinc/31/87/00/343318700.db2.gz	UIUQSWFYAPMKNX-ZCFIWIBFSA-N	0	0	178.191	0.461	10	30		ACEERN
Cc1oncc1C(=O)NC[C@@H](C)C#N	54157109	343318746	/nfs/dbraw/zinc/31/87/46/343318746.db2.gz	RAGURHPYLFWQEY-LURJTMIESA-N	0	0	193.206	0.873	10	30		ACEERN
CC1=CC(=O)N(C[C@@H](C)C#N)C1=O	54157981	343318766	/nfs/dbraw/zinc/31/87/66/343318766.db2.gz	UIUQSWFYAPMKNX-LURJTMIESA-N	0	0	178.191	0.461	10	30		ACEERN
CC[C@H](CC#N)N1C(=O)C=C(C)C1=O	54178948	343319366	/nfs/dbraw/zinc/31/93/66/343319366.db2.gz	DPNKGKJTAZVRGD-MRVPVSSYSA-N	0	0	192.218	0.994	10	30		ACEERN
CC[C@H](CC#N)NC(N)=O	54178235	343319440	/nfs/dbraw/zinc/31/94/40/343319440.db2.gz	JRJOGXRZZJMEJD-RXMQYKEDSA-N	0	0	141.174	0.347	10	30		ACEERN
CC[C@@H](CC#N)NC(N)=O	54178231	343319443	/nfs/dbraw/zinc/31/94/43/343319443.db2.gz	JRJOGXRZZJMEJD-YFKPBYRVSA-N	0	0	141.174	0.347	10	30		ACEERN
CC[C@H](CC#N)NS(C)(=O)=O	54178801	343319524	/nfs/dbraw/zinc/31/95/24/343319524.db2.gz	GCDQVMJFIFHAKX-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
CC[C@@H](CC#N)N1C(=O)C=C(C)C1=O	54178947	343319531	/nfs/dbraw/zinc/31/95/31/343319531.db2.gz	DPNKGKJTAZVRGD-QMMMGPOBSA-N	0	0	192.218	0.994	10	30		ACEERN
CNC(=NN)c1cccc(F)c1F	54215073	343319921	/nfs/dbraw/zinc/31/99/21/343319921.db2.gz	JIFNEGXUAGSECQ-UHFFFAOYSA-N	0	0	185.177	0.805	10	30		ACEERN
C[C@H](C#N)CNCc1nccn1C	54181538	343320050	/nfs/dbraw/zinc/32/00/50/343320050.db2.gz	UADRGGVWTDLRJV-MRVPVSSYSA-N	0	0	178.239	0.669	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@@H]1C=O	54237857	343320176	/nfs/dbraw/zinc/32/01/76/343320176.db2.gz	GYLAZGLTFUOGNB-RKDXNWHRSA-N	0	0	166.224	0.952	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H](C=O)C1	54218930	343320204	/nfs/dbraw/zinc/32/02/04/343320204.db2.gz	VBZWEMIWPSHKPM-IUCAKERBSA-N	0	0	166.224	0.809	10	30		ACEERN
O=C[C@@H]1CCCCN1Cc1ncon1	54238049	343320209	/nfs/dbraw/zinc/32/02/09/343320209.db2.gz	IYLSQGAKOBFOND-QMMMGPOBSA-N	0	0	195.222	0.623	10	30		ACEERN
C#CCN1CCCC[C@H]1C=O	54238013	343320214	/nfs/dbraw/zinc/32/02/14/343320214.db2.gz	ANLBFFKHTOVTLR-VIFPVBQESA-N	0	0	151.209	0.673	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H](C=O)C1	54218933	343320305	/nfs/dbraw/zinc/32/03/05/343320305.db2.gz	VBZWEMIWPSHKPM-BDAKNGLRSA-N	0	0	166.224	0.809	10	30		ACEERN
O=C[C@H]1CCCN(Cc2ncno2)C1	54237190	343320331	/nfs/dbraw/zinc/32/03/31/343320331.db2.gz	LRVUMLRRGHACNX-QMMMGPOBSA-N	0	0	195.222	0.481	10	30		ACEERN
N#CCN1CCCC[C@@H]1C=O	54237923	343320477	/nfs/dbraw/zinc/32/04/77/343320477.db2.gz	JRMDGIVMDJREQY-MRVPVSSYSA-N	0	0	152.197	0.563	10	30		ACEERN
O=C[C@H]1CCCCN1Cc1ncon1	54238048	343320485	/nfs/dbraw/zinc/32/04/85/343320485.db2.gz	IYLSQGAKOBFOND-MRVPVSSYSA-N	0	0	195.222	0.623	10	30		ACEERN
N#CCN1CCC[C@H](C=O)C1	54219053	343320503	/nfs/dbraw/zinc/32/05/03/343320503.db2.gz	ULDDLFDYRXVCIH-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
C[C@H](C#N)N1CCC(C=O)CC1	54239014	343320506	/nfs/dbraw/zinc/32/05/06/343320506.db2.gz	KQIVSTIPPILHND-MRVPVSSYSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@@H]1C=O	54237856	343320524	/nfs/dbraw/zinc/32/05/24/343320524.db2.gz	GYLAZGLTFUOGNB-DTWKUNHWSA-N	0	0	166.224	0.952	10	30		ACEERN
O=C[C@@H]1CCCN(Cc2ncon2)C1	54219268	343320538	/nfs/dbraw/zinc/32/05/38/343320538.db2.gz	UOTDHILIDSEBHW-MRVPVSSYSA-N	0	0	195.222	0.481	10	30		ACEERN
N#CCN1CCCC[C@H]1C=O	54237922	343320542	/nfs/dbraw/zinc/32/05/42/343320542.db2.gz	JRMDGIVMDJREQY-QMMMGPOBSA-N	0	0	152.197	0.563	10	30		ACEERN
N#CCN1CCC(C=O)CC1	54239046	343320598	/nfs/dbraw/zinc/32/05/98/343320598.db2.gz	ZOSOHYKUGVDTLO-UHFFFAOYSA-N	0	0	152.197	0.421	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCCC[C@@H]1C=O	54238109	343320615	/nfs/dbraw/zinc/32/06/15/343320615.db2.gz	WMFIPDDGIIINJS-RKDXNWHRSA-N	0	0	198.266	0.174	10	30		ACEERN
N#CCN1CCC[C@@H](C=O)C1	54219054	343320625	/nfs/dbraw/zinc/32/06/25/343320625.db2.gz	ULDDLFDYRXVCIH-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
O=C[C@H]1CCCN(c2ccncn2)C1	54268884	343320749	/nfs/dbraw/zinc/32/07/49/343320749.db2.gz	QMAFHPYHRYCEGB-VIFPVBQESA-N	0	0	191.234	0.892	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC(C=O)CC1	54239162	343320785	/nfs/dbraw/zinc/32/07/85/343320785.db2.gz	MPULZWPNWKIILY-MRVPVSSYSA-N	0	0	198.266	0.032	10	30		ACEERN
O=CC1CCN(Cc2ncno2)CC1	54239460	343320799	/nfs/dbraw/zinc/32/07/99/343320799.db2.gz	BUNWPICITLEMDC-UHFFFAOYSA-N	0	0	195.222	0.481	10	30		ACEERN
Cn1ccnc1N1CCCC[C@@H]1C=O	54268089	343320857	/nfs/dbraw/zinc/32/08/57/343320857.db2.gz	VWRGEBCSOHFKEI-SECBINFHSA-N	0	0	193.250	0.978	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC(C=O)CC1	54239161	343320866	/nfs/dbraw/zinc/32/08/66/343320866.db2.gz	MPULZWPNWKIILY-QMMMGPOBSA-N	0	0	198.266	0.032	10	30		ACEERN
O=CC1CCN(c2cccnn2)CC1	54268420	343320876	/nfs/dbraw/zinc/32/08/76/343320876.db2.gz	XCHPTZVDEOHZOG-UHFFFAOYSA-N	0	0	191.234	0.892	10	30		ACEERN
O=CC1CCN(Cc2ncon2)CC1	54239110	343320890	/nfs/dbraw/zinc/32/08/90/343320890.db2.gz	RSNKTRDVXNQLNE-UHFFFAOYSA-N	0	0	195.222	0.481	10	30		ACEERN
Cn1ccnc1N1CCCC[C@H]1C=O	54268090	343320900	/nfs/dbraw/zinc/32/09/00/343320900.db2.gz	VWRGEBCSOHFKEI-VIFPVBQESA-N	0	0	193.250	0.978	10	30		ACEERN
Cn1ccnc1N1CCC(C=O)CC1	54268404	343320923	/nfs/dbraw/zinc/32/09/23/343320923.db2.gz	JJMGRNRDPLHIGL-UHFFFAOYSA-N	0	0	193.250	0.835	10	30		ACEERN
O=C[C@@H]1CCCN(c2cnccn2)C1	54268655	343320949	/nfs/dbraw/zinc/32/09/49/343320949.db2.gz	FPKYPANDLBSPGE-SECBINFHSA-N	0	0	191.234	0.892	10	30		ACEERN
O=CC1CCN(c2cnccn2)CC1	54268442	343320972	/nfs/dbraw/zinc/32/09/72/343320972.db2.gz	JPUPPFIBVVCZEF-UHFFFAOYSA-N	0	0	191.234	0.892	10	30		ACEERN
O=C[C@H]1CCCN(c2cccnn2)C1	54268608	343321011	/nfs/dbraw/zinc/32/10/11/343321011.db2.gz	NZXALNOTYCCXSD-VIFPVBQESA-N	0	0	191.234	0.892	10	30		ACEERN
Cn1ccnc1N1CCC[C@@H](C=O)C1	54268577	343321029	/nfs/dbraw/zinc/32/10/29/343321029.db2.gz	JWTHSZUEPUQRQJ-SECBINFHSA-N	0	0	193.250	0.835	10	30		ACEERN
O=C[C@@H]1CCCN(c2ccncn2)C1	54268885	343321040	/nfs/dbraw/zinc/32/10/40/343321040.db2.gz	QMAFHPYHRYCEGB-SECBINFHSA-N	0	0	191.234	0.892	10	30		ACEERN
O=C[C@H]1CCCN(c2cnccn2)C1	54268653	343321072	/nfs/dbraw/zinc/32/10/72/343321072.db2.gz	FPKYPANDLBSPGE-VIFPVBQESA-N	0	0	191.234	0.892	10	30		ACEERN
Cn1ccnc1N1CCC[C@H](C=O)C1	54268576	343321073	/nfs/dbraw/zinc/32/10/73/343321073.db2.gz	JWTHSZUEPUQRQJ-VIFPVBQESA-N	0	0	193.250	0.835	10	30		ACEERN
O=C[C@@H]1CCCN(c2cccnn2)C1	54268609	343321092	/nfs/dbraw/zinc/32/10/92/343321092.db2.gz	NZXALNOTYCCXSD-SECBINFHSA-N	0	0	191.234	0.892	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)CO	54400366	343322461	/nfs/dbraw/zinc/32/24/61/343322461.db2.gz	FASPVIHKPUKPSM-ZETCQYMHSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCCC(=O)N[C@H](C)CO	54400367	343322503	/nfs/dbraw/zinc/32/25/03/343322503.db2.gz	FASPVIHKPUKPSM-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
CCSc1nccnc1/C(N)=N/O	54396340	343322571	/nfs/dbraw/zinc/32/25/71/343322571.db2.gz	MZRLCDPKIHNLRX-UHFFFAOYSA-N	0	0	198.251	0.683	10	30		ACEERN
CC(C)Oc1nccnc1/C(N)=N/O	54381845	343322632	/nfs/dbraw/zinc/32/26/32/343322632.db2.gz	AZRBRTOZJSTTDN-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
Cc1nccn1-c1nccnc1C#N	54379505	343322711	/nfs/dbraw/zinc/32/27/11/343322711.db2.gz	QFPBVPMHXWXGAC-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C=CCC(=O)N1CCC[C@H](O)C1	54400393	343322753	/nfs/dbraw/zinc/32/27/53/343322753.db2.gz	NNYGUMZZCYBFTM-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
C=CCC(=O)N1CCC(O)CC1	54400389	343322765	/nfs/dbraw/zinc/32/27/65/343322765.db2.gz	ARXRWHNNBXDJOO-UHFFFAOYSA-N	0	0	169.224	0.546	10	30		ACEERN
C=CCC(=O)Nc1cn[nH]c1	54400614	343322767	/nfs/dbraw/zinc/32/27/67/343322767.db2.gz	RTQFSGOCHYGHTI-UHFFFAOYSA-N	0	0	151.169	0.924	10	30		ACEERN
CSc1nccnc1/C(N)=N/O	54396404	343322792	/nfs/dbraw/zinc/32/27/92/343322792.db2.gz	PNPIFEJTZXZWRA-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
Cc1cnn(-c2nccnc2C#N)c1	54379510	343322796	/nfs/dbraw/zinc/32/27/96/343322796.db2.gz	NMOHRVBEOMIOJA-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C=CCC(=O)N[C@@H](C)CO	54400362	343322808	/nfs/dbraw/zinc/32/28/08/343322808.db2.gz	VGCRNALYIXEUSE-LURJTMIESA-N	0	0	143.186	0.060	10	30		ACEERN
C=CS(=O)(=O)c1nccnc1C#N	54378518	343322812	/nfs/dbraw/zinc/32/28/12/343322812.db2.gz	KFMUNSGLUCJQBE-UHFFFAOYSA-N	0	0	195.203	0.265	10	30		ACEERN
N#Cc1ncc[nH]c1=S	54376556	343322826	/nfs/dbraw/zinc/32/28/26/343322826.db2.gz	XYCFBAXIRODYFB-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
C=CCC(=O)Nc1cc[nH]n1	54400653	343323117	/nfs/dbraw/zinc/32/31/17/343323117.db2.gz	FUUDKVQXEVPAHO-UHFFFAOYSA-N	0	0	151.169	0.924	10	30		ACEERN
CCc1cc(N)nn1CCC#N	54404803	343323424	/nfs/dbraw/zinc/32/34/24/343323424.db2.gz	SBZUJVFEUCOASH-UHFFFAOYSA-N	0	0	164.212	0.941	10	30		ACEERN
CCc1nc(N)n(CCC#N)n1	54404626	343323500	/nfs/dbraw/zinc/32/35/00/343323500.db2.gz	RWJGAUIYGZKDMQ-UHFFFAOYSA-N	0	0	165.200	0.336	10	30		ACEERN
Cc1cn(CCC#N)nc1N	54404860	343323766	/nfs/dbraw/zinc/32/37/66/343323766.db2.gz	IMVNJNOLJMLKGP-UHFFFAOYSA-N	0	0	150.185	0.687	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)NC1CC1	54457197	343324099	/nfs/dbraw/zinc/32/40/99/343324099.db2.gz	LBQCGKDYSLUPDI-LURJTMIESA-N	0	0	167.212	0.702	10	30		ACEERN
CN(CC#N)C(=O)NC1CC1	54457193	343324120	/nfs/dbraw/zinc/32/41/20/343324120.db2.gz	ORFKAPRCJRSIEN-UHFFFAOYSA-N	0	0	153.185	0.314	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)NC1CC1	54457199	343324194	/nfs/dbraw/zinc/32/41/94/343324194.db2.gz	LBQCGKDYSLUPDI-ZCFIWIBFSA-N	0	0	167.212	0.702	10	30		ACEERN
C[C@H](C#N)NC(=O)NC1CC1	54457158	343324202	/nfs/dbraw/zinc/32/42/02/343324202.db2.gz	IGIRGZYKFZCDLA-RXMQYKEDSA-N	0	0	153.185	0.360	10	30		ACEERN
CC(C)(C#N)NC(=O)NC1CC1	54457154	343324219	/nfs/dbraw/zinc/32/42/19/343324219.db2.gz	UOKKVIBBUWRLCH-UHFFFAOYSA-N	0	0	167.212	0.750	10	30		ACEERN
CC[C@@H](C#N)NC(=O)NC1CC1	54457160	343324290	/nfs/dbraw/zinc/32/42/90/343324290.db2.gz	MSBQRCWYRMEUPK-LURJTMIESA-N	0	0	167.212	0.750	10	30		ACEERN
O=C(NC1CC1)N1CCC(=NO)CC1	54457330	343324313	/nfs/dbraw/zinc/32/43/13/343324313.db2.gz	YKCMUXCPYPPKFG-UHFFFAOYSA-N	0	0	197.238	0.784	10	30		ACEERN
C[C@@H](C#N)NC(=O)NC1CC1	54457156	343324362	/nfs/dbraw/zinc/32/43/62/343324362.db2.gz	IGIRGZYKFZCDLA-YFKPBYRVSA-N	0	0	153.185	0.360	10	30		ACEERN
CC[C@H](C#N)NC(=O)NC1CC1	54457161	343324365	/nfs/dbraw/zinc/32/43/65/343324365.db2.gz	MSBQRCWYRMEUPK-ZCFIWIBFSA-N	0	0	167.212	0.750	10	30		ACEERN
CCN(CC#N)Cc1ncccn1	54459901	343324516	/nfs/dbraw/zinc/32/45/16/343324516.db2.gz	HZKKACQPCALUGM-UHFFFAOYSA-N	0	0	176.223	0.822	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ncccn1	54459907	343324648	/nfs/dbraw/zinc/32/46/48/343324648.db2.gz	DHXIFROQYIDQLN-MRVPVSSYSA-N	0	0	176.223	0.820	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ncccn1	54459905	343324800	/nfs/dbraw/zinc/32/48/00/343324800.db2.gz	DHXIFROQYIDQLN-QMMMGPOBSA-N	0	0	176.223	0.820	10	30		ACEERN
C#CCC(=O)CSC	54494468	343325164	/nfs/dbraw/zinc/32/51/64/343325164.db2.gz	PCUBYSSNNCLIJB-UHFFFAOYSA-N	0	0	128.196	0.942	10	30		ACEERN
C#CCN[C@H]1CCC[C@H]1C#N	54822710	343329139	/nfs/dbraw/zinc/32/91/39/343329139.db2.gz	VSYSURQWKUJDAS-IUCAKERBSA-N	0	0	148.209	0.901	10	30		ACEERN
CN(C)C(=O)CN[C@@H]1CCC[C@H]1C#N	54824903	343329518	/nfs/dbraw/zinc/32/95/18/343329518.db2.gz	YDPCZPVPWSYCPW-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)CN[C@H]1CCC[C@@H]1C#N	54824890	343329541	/nfs/dbraw/zinc/32/95/41/343329541.db2.gz	WLHMQXCFLYVTMJ-SFYZADRCSA-N	0	0	181.239	0.014	10	30		ACEERN
CNC(=O)[C@H](C)N[C@H]1CCC[C@@H]1C#N	54826417	343329592	/nfs/dbraw/zinc/32/95/92/343329592.db2.gz	LTRQAUTVAOJURB-YIZRAAEISA-N	0	0	195.266	0.403	10	30		ACEERN
CCOC(=O)CN[C@H]1CCC[C@H]1C#N	54825464	343329631	/nfs/dbraw/zinc/32/96/31/343329631.db2.gz	JAVFUJCCACZWCQ-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CNC(=O)CN[C@H]1CCC[C@H]1C#N	54824892	343329686	/nfs/dbraw/zinc/32/96/86/343329686.db2.gz	WLHMQXCFLYVTMJ-YUMQZZPRSA-N	0	0	181.239	0.014	10	30		ACEERN
CNC(=O)CN[C@@H]1CCC[C@H]1C#N	54824891	343329704	/nfs/dbraw/zinc/32/97/04/343329704.db2.gz	WLHMQXCFLYVTMJ-JGVFFNPUSA-N	0	0	181.239	0.014	10	30		ACEERN
CCOC(=O)CN[C@@H]1CCC[C@@H]1C#N	54825461	343329736	/nfs/dbraw/zinc/32/97/36/343329736.db2.gz	JAVFUJCCACZWCQ-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(C)C(=O)CN[C@H]1CCC[C@@H]1C#N	54824902	343329739	/nfs/dbraw/zinc/32/97/39/343329739.db2.gz	YDPCZPVPWSYCPW-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H](N[C@H]1CCC[C@@H]1C#N)C(N)=O	54825211	343329768	/nfs/dbraw/zinc/32/97/68/343329768.db2.gz	HIPLFLRLIWAMNR-RNJXMRFFSA-N	0	0	181.239	0.142	10	30		ACEERN
CNC(=O)CN[C@H]1CCCC[C@@H]1C#N	54824894	343329774	/nfs/dbraw/zinc/32/97/74/343329774.db2.gz	LUCYIXGBPQULLG-BDAKNGLRSA-N	0	0	195.266	0.404	10	30		ACEERN
CNC(=O)[C@H](C)N[C@@H]1CCC[C@@H]1C#N	54826415	343329813	/nfs/dbraw/zinc/32/98/13/343329813.db2.gz	LTRQAUTVAOJURB-DJLDLDEBSA-N	0	0	195.266	0.403	10	30		ACEERN
CNC(=O)CN[C@@H]1CCCC[C@H]1C#N	54824895	343329846	/nfs/dbraw/zinc/32/98/46/343329846.db2.gz	LUCYIXGBPQULLG-DTWKUNHWSA-N	0	0	195.266	0.404	10	30		ACEERN
CCOC(=O)CN[C@@H]1CCC[C@H]1C#N	54825463	343329851	/nfs/dbraw/zinc/32/98/51/343329851.db2.gz	JAVFUJCCACZWCQ-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CNC(=O)CN[C@H]1CCCC[C@H]1C#N	54824896	343329862	/nfs/dbraw/zinc/32/98/62/343329862.db2.gz	LUCYIXGBPQULLG-IUCAKERBSA-N	0	0	195.266	0.404	10	30		ACEERN
CCOC(=O)CN[C@H]1CCC[C@@H]1C#N	54825462	343329870	/nfs/dbraw/zinc/32/98/70/343329870.db2.gz	JAVFUJCCACZWCQ-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](N[C@@H]1CCCC[C@@H]1C#N)C(N)=O	54825213	343329875	/nfs/dbraw/zinc/32/98/75/343329875.db2.gz	GTRXBSSOQNKEFL-DJLDLDEBSA-N	0	0	195.266	0.532	10	30		ACEERN
CNC(=O)CN[C@@H]1CCC[C@@H]1C#N	54824889	343329927	/nfs/dbraw/zinc/32/99/27/343329927.db2.gz	WLHMQXCFLYVTMJ-HTQZYQBOSA-N	0	0	181.239	0.014	10	30		ACEERN
CNC(=O)CN[C@@H]1CCCC[C@@H]1C#N	54824893	343329933	/nfs/dbraw/zinc/32/99/33/343329933.db2.gz	LUCYIXGBPQULLG-RKDXNWHRSA-N	0	0	195.266	0.404	10	30		ACEERN
CN(C)C(=O)CN[C@@H]1CCC[C@@H]1C#N	54824901	343329989	/nfs/dbraw/zinc/32/99/89/343329989.db2.gz	YDPCZPVPWSYCPW-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
COC(=O)[C@H](C)N[C@H]1CCC[C@@H]1C#N	54826744	343330371	/nfs/dbraw/zinc/33/03/71/343330371.db2.gz	NAIUFHKJCVFQIA-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
COCC[C@]1(C)CO1	55026876	343332525	/nfs/dbraw/zinc/33/25/25/343332525.db2.gz	BNLGYKNXUGMKOD-ZCFIWIBFSA-N	0	0	116.160	0.812	10	30		ACEERN
COCC[C@@]1(C)CO1	55026875	343332655	/nfs/dbraw/zinc/33/26/55/343332655.db2.gz	BNLGYKNXUGMKOD-LURJTMIESA-N	0	0	116.160	0.812	10	30		ACEERN
CC(=O)NCCCS	59468678	343345126	/nfs/dbraw/zinc/34/51/26/343345126.db2.gz	FGRKPTWXGJCZMJ-UHFFFAOYSA-N	0	0	133.216	0.442	10	30		ACEERN
Cc1nc(N)sc1C(=O)NCC#N	55175507	343334707	/nfs/dbraw/zinc/33/47/07/343334707.db2.gz	GNDCKALSUBTACS-UHFFFAOYSA-N	0	0	196.235	0.287	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)[C@@H]1COCCO1	55302159	343335487	/nfs/dbraw/zinc/33/54/87/343335487.db2.gz	UQYIZAFXDYHXGF-IUCAKERBSA-N	0	0	197.234	0.767	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)[C@H]1COCCO1	55302163	343335635	/nfs/dbraw/zinc/33/56/35/343335635.db2.gz	UQYIZAFXDYHXGF-DTWKUNHWSA-N	0	0	197.234	0.767	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)[C@@H]1COCCO1	55302157	343335664	/nfs/dbraw/zinc/33/56/64/343335664.db2.gz	UQYIZAFXDYHXGF-BDAKNGLRSA-N	0	0	197.234	0.767	10	30		ACEERN
C[C@H](C#N)Sc1n[nH]c(=O)n1C	57439943	343336967	/nfs/dbraw/zinc/33/69/67/343336967.db2.gz	WLQIJJQGLGRIPM-SCSAIBSYSA-N	0	0	184.224	0.113	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1N1C(=O)CCC1=O	57435083	343336998	/nfs/dbraw/zinc/33/69/98/343336998.db2.gz	UTZMKBYPECCQMY-SFYZADRCSA-N	0	0	192.218	0.828	10	30		ACEERN
Cn1c(SCCC#N)n[nH]c1=O	57440015	343337054	/nfs/dbraw/zinc/33/70/54/343337054.db2.gz	UFIBZTSHGAIYBT-UHFFFAOYSA-N	0	0	184.224	0.114	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1C(=O)CCC1=O	57435082	343337093	/nfs/dbraw/zinc/33/70/93/343337093.db2.gz	UTZMKBYPECCQMY-JGVFFNPUSA-N	0	0	192.218	0.828	10	30		ACEERN
N#C[C@H]1CCC[C@H]1N1C(=O)CCC1=O	57435081	343337152	/nfs/dbraw/zinc/33/71/52/343337152.db2.gz	UTZMKBYPECCQMY-HTQZYQBOSA-N	0	0	192.218	0.828	10	30		ACEERN
C[C@H](C#N)CSc1n[nH]c(=O)n1C	57832032	343338160	/nfs/dbraw/zinc/33/81/60/343338160.db2.gz	WEMWKSBWKOXFPS-RXMQYKEDSA-N	0	0	198.251	0.360	10	30		ACEERN
C[C@@H](C#N)CSc1n[nH]c(=O)n1C	57832037	343338164	/nfs/dbraw/zinc/33/81/64/343338164.db2.gz	WEMWKSBWKOXFPS-YFKPBYRVSA-N	0	0	198.251	0.360	10	30		ACEERN
CC[C@H]1NC(=O)N(C[C@H](C)C#N)C1=O	57844367	343338180	/nfs/dbraw/zinc/33/81/80/343338180.db2.gz	BHGJPOCBHKXQCN-RNFRBKRXSA-N	0	0	195.222	0.476	10	30		ACEERN
CC[C@H]1NC(=O)N(C[C@@H](C)C#N)C1=O	57844360	343338286	/nfs/dbraw/zinc/33/82/86/343338286.db2.gz	BHGJPOCBHKXQCN-NKWVEPMBSA-N	0	0	195.222	0.476	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cn[nH]c1	58003481	343338448	/nfs/dbraw/zinc/33/84/48/343338448.db2.gz	VGLXHTIXACICHM-UHFFFAOYSA-N	0	0	178.195	0.442	10	30		ACEERN
CCCc1ncc(C#N)c(N)n1	58038521	343338489	/nfs/dbraw/zinc/33/84/89/343338489.db2.gz	ZMUMZTHEMKOJOR-UHFFFAOYSA-N	0	0	162.196	0.883	10	30		ACEERN
C#CCN1C(=O)CC(C)(C)CC1=O	58003596	343338536	/nfs/dbraw/zinc/33/85/36/343338536.db2.gz	NJATULARHNAOQU-UHFFFAOYSA-N	0	0	179.219	0.795	10	30		ACEERN
CNC(=O)CSCCC#N	58256615	343338893	/nfs/dbraw/zinc/33/88/93/343338893.db2.gz	GQAYCEIEJXSKJZ-UHFFFAOYSA-N	0	0	158.226	0.379	10	30		ACEERN
C#CCSc1n[nH]c(=O)n1C1CC1	58340879	343339529	/nfs/dbraw/zinc/33/95/29/343339529.db2.gz	DEBQTLNUSYVCSL-UHFFFAOYSA-N	0	0	195.247	0.632	10	30		ACEERN
CCC(=O)N1CCC[C@H]1C#N	58517616	343339841	/nfs/dbraw/zinc/33/98/41/343339841.db2.gz	RJDQTISEHDHUEK-ZETCQYMHSA-N	0	0	152.197	0.911	10	30		ACEERN
CCC(=O)N(CC#N)C1CC1	58517622	343339890	/nfs/dbraw/zinc/33/98/90/343339890.db2.gz	ALXCFPMDGZPIOJ-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
CCC(=O)N1CCC[C@@H]1C#N	58517614	343339933	/nfs/dbraw/zinc/33/99/33/343339933.db2.gz	RJDQTISEHDHUEK-SSDOTTSWSA-N	0	0	152.197	0.911	10	30		ACEERN
CCNC(CC(F)(F)F)=NN	58564701	343340762	/nfs/dbraw/zinc/34/07/62/343340762.db2.gz	JDHLWSHSNWUZDW-UHFFFAOYSA-N	0	0	169.150	0.821	10	30		ACEERN
C=C[C@@H](C)n1cnc(C#N)n1	58863988	343341408	/nfs/dbraw/zinc/34/14/08/343341408.db2.gz	NBRZKWNNEKYYJD-ZCFIWIBFSA-N	0	0	148.169	0.897	10	30		ACEERN
C=C[C@H](C)n1cnc(C#N)n1	58863984	343341528	/nfs/dbraw/zinc/34/15/28/343341528.db2.gz	NBRZKWNNEKYYJD-LURJTMIESA-N	0	0	148.169	0.897	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cc[nH]n1	58938120	343341539	/nfs/dbraw/zinc/34/15/39/343341539.db2.gz	WCORASAFYOHIAV-ZCFIWIBFSA-N	0	0	178.195	0.394	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cc[nH]n1	58938116	343341548	/nfs/dbraw/zinc/34/15/48/343341548.db2.gz	WCORASAFYOHIAV-LURJTMIESA-N	0	0	178.195	0.394	10	30		ACEERN
C#C[C@H](O)c1cscn1	59047583	343341773	/nfs/dbraw/zinc/34/17/73/343341773.db2.gz	SWZPXIIYEXXQQJ-LURJTMIESA-N	0	0	139.179	0.810	10	30		ACEERN
C#C[C@@H](O)c1cscn1	59047586	343341933	/nfs/dbraw/zinc/34/19/33/343341933.db2.gz	SWZPXIIYEXXQQJ-ZCFIWIBFSA-N	0	0	139.179	0.810	10	30		ACEERN
CC(=O)C1=C(C)[C@@H](C)OC1=O	59101622	343342131	/nfs/dbraw/zinc/34/21/31/343342131.db2.gz	GFACQJXYXZHXBK-ZCFIWIBFSA-N	0	0	154.165	0.837	10	30		ACEERN
N#C[C@H](N)Cc1ccc(O)cc1	59106615	343342178	/nfs/dbraw/zinc/34/21/78/343342178.db2.gz	VRAUBEZVWJCOIH-MRVPVSSYSA-N	0	0	162.192	0.786	10	30		ACEERN
N#C[C@@H](N)Cc1ccc(O)cc1	59106614	343342363	/nfs/dbraw/zinc/34/23/63/343342363.db2.gz	VRAUBEZVWJCOIH-QMMMGPOBSA-N	0	0	162.192	0.786	10	30		ACEERN
CN(C)/N=C/c1ccc[nH]1	59147349	343342413	/nfs/dbraw/zinc/34/24/13/343342413.db2.gz	QCVWZXVXHCYFGC-RMKNXTFCSA-N	0	0	137.186	0.910	10	30		ACEERN
COC(=O)C#C[C@H](O)CC(C)C	59154220	343342514	/nfs/dbraw/zinc/34/25/14/343342514.db2.gz	JIVTZIVGPNGKPW-QMMMGPOBSA-N	0	0	170.208	0.570	10	30		ACEERN
CN/N=C/c1cccc(O)c1	59148199	343342518	/nfs/dbraw/zinc/34/25/18/343342518.db2.gz	WOOCJXLUUMIXPZ-UXBLZVDNSA-N	0	0	150.181	0.946	10	30		ACEERN
CN/N=C/c1ccc(O)cc1O	59167443	343342545	/nfs/dbraw/zinc/34/25/45/343342545.db2.gz	BXIMMWDCPNKMDA-BJMVGYQFSA-N	0	0	166.180	0.651	10	30		ACEERN
CN/N=C/c1ccccc1O	59167473	343342737	/nfs/dbraw/zinc/34/27/37/343342737.db2.gz	HIEKCPQUPDHLSZ-UXBLZVDNSA-N	0	0	150.181	0.946	10	30		ACEERN
CN/N=C/c1ccc[nH]1	59147409	343342747	/nfs/dbraw/zinc/34/27/47/343342747.db2.gz	VDIHGHKNOZDGPJ-WEVVVXLNSA-N	0	0	123.159	0.568	10	30		ACEERN
CN/N=C/c1cccc(C)n1	59156707	343342791	/nfs/dbraw/zinc/34/27/91/343342791.db2.gz	ZGCFZUROUPHCJN-UXBLZVDNSA-N	0	0	149.197	0.943	10	30		ACEERN
C[S@](=O)CCS	59190187	343342921	/nfs/dbraw/zinc/34/29/21/343342921.db2.gz	FPUDHRMSUUEZAS-ZCFIWIBFSA-N	0	0	124.230	0.295	10	30		ACEERN
C[S@@](=O)CCS	59190186	343343148	/nfs/dbraw/zinc/34/31/48/343343148.db2.gz	FPUDHRMSUUEZAS-LURJTMIESA-N	0	0	124.230	0.295	10	30		ACEERN
O=C(CS)NCc1ccccn1	59241795	343343457	/nfs/dbraw/zinc/34/34/57/343343457.db2.gz	HHQPPJLLHCLGBH-UHFFFAOYSA-N	0	0	182.248	0.628	10	30		ACEERN
COc1ccc([C@@H](O)C=O)cc1	59355560	343343943	/nfs/dbraw/zinc/34/39/43/343343943.db2.gz	GIQRBAWBFFTLKS-VIFPVBQESA-N	0	0	166.176	0.928	10	30		ACEERN
COc1ccc([C@H](O)C=O)cc1	59355559	343343964	/nfs/dbraw/zinc/34/39/64/343343964.db2.gz	GIQRBAWBFFTLKS-SECBINFHSA-N	0	0	166.176	0.928	10	30		ACEERN
C=C(C)CS(=O)(=O)NC	59371228	343344403	/nfs/dbraw/zinc/34/44/03/343344403.db2.gz	FZQKKUPVFOGQGR-UHFFFAOYSA-N	0	0	149.215	0.112	10	30		ACEERN
CN(C)/N=C/c1ccc(O)cc1O	59370906	343344501	/nfs/dbraw/zinc/34/45/01/343344501.db2.gz	NZEWGQRRXGJJCS-UXBLZVDNSA-N	0	0	180.207	0.993	10	30		ACEERN
CC(C)O[C@@H](C)C=O	59423880	343344598	/nfs/dbraw/zinc/34/45/98/343344598.db2.gz	AAPDVSFWBQNMLJ-LURJTMIESA-N	0	0	116.160	0.999	10	30	in-vitro	ACEERN
CC(C)O[C@H](C)C=O	59423882	343344682	/nfs/dbraw/zinc/34/46/82/343344682.db2.gz	AAPDVSFWBQNMLJ-ZCFIWIBFSA-N	0	0	116.160	0.999	10	30	in-vitro	ACEERN
CCNc1n[nH]cc1C#N	59432434	343344771	/nfs/dbraw/zinc/34/47/71/343344771.db2.gz	VZSPTXXFKWSMSB-UHFFFAOYSA-N	0	0	136.158	0.713	10	30		ACEERN
CNc1n[nH]cc1C#N	59432441	343344837	/nfs/dbraw/zinc/34/48/37/343344837.db2.gz	HOSVVKPWWPQAKX-UHFFFAOYSA-N	0	0	122.131	0.323	10	30		ACEERN
C=CCCC(C(=O)OC)C(=O)OC	59447909	343344945	/nfs/dbraw/zinc/34/49/45/343344945.db2.gz	YOZVGFNUZHYTTQ-UHFFFAOYSA-N	0	0	186.207	0.915	10	30		ACEERN
O=CCn1ccc(=O)cc1	59471186	343345131	/nfs/dbraw/zinc/34/51/31/343345131.db2.gz	NOZBNONIACQQRN-UHFFFAOYSA-N	0	0	137.138	0.047	10	30		ACEERN
CNC(=O)C(CS)CS	59539901	343345428	/nfs/dbraw/zinc/34/54/28/343345428.db2.gz	MIYNSUFKFZUPQN-UHFFFAOYSA-N	0	0	165.283	0.208	10	30		ACEERN
C=CCC(=O)NCC	59555493	343345891	/nfs/dbraw/zinc/34/58/91/343345891.db2.gz	CLKWDKNFSIUIHF-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
CNC(=O)Nc1cc(C#N)ccn1	59591405	343346155	/nfs/dbraw/zinc/34/61/55/343346155.db2.gz	LNTOASRKTGBPKO-UHFFFAOYSA-N	0	0	176.179	0.705	10	30		ACEERN
C=C(C)C[C@H](NC(C)=O)C(=O)OC	59625418	343346444	/nfs/dbraw/zinc/34/64/44/343346444.db2.gz	KSJQWIRHYHVXPN-QMMMGPOBSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CCOCC(=O)N(C)C	59623621	343346523	/nfs/dbraw/zinc/34/65/23/343346523.db2.gz	FTXAMMKXSJTARX-UHFFFAOYSA-N	0	0	143.186	0.277	10	30		ACEERN
CS(=O)(=O)OCc1cccnc1	59692742	343346911	/nfs/dbraw/zinc/34/69/11/343346911.db2.gz	SGPMJVGKANGORM-UHFFFAOYSA-N	0	0	187.220	0.558	10	30		ACEERN
COCC(C)(C)[C@H](N)C#N	59722028	343347112	/nfs/dbraw/zinc/34/71/12/343347112.db2.gz	AKVCJLALKYLGGH-ZCFIWIBFSA-N	0	0	142.202	0.510	10	30		ACEERN
COCC(C)(C)[C@@H](N)C#N	59722029	343347261	/nfs/dbraw/zinc/34/72/61/343347261.db2.gz	AKVCJLALKYLGGH-LURJTMIESA-N	0	0	142.202	0.510	10	30		ACEERN
COCc1n[nH]c(CC#N)n1	59816372	343348004	/nfs/dbraw/zinc/34/80/04/343348004.db2.gz	UHTKAKTXASKYTB-UHFFFAOYSA-N	0	0	152.157	0.017	10	30		ACEERN
C=CC(=O)CN(C)C	59824311	343348038	/nfs/dbraw/zinc/34/80/38/343348038.db2.gz	KKVZPWWPLDEZRT-UHFFFAOYSA-N	0	0	113.160	0.303	10	30		ACEERN
CC(=O)Nc1ccnc(C#N)c1	59823255	343348075	/nfs/dbraw/zinc/34/80/75/343348075.db2.gz	OQZFXJOLUDQIKV-UHFFFAOYSA-N	0	0	161.164	0.912	10	30		ACEERN
C[C@@H](CC#N)N1CCNC(=O)CC1	59894429	343348173	/nfs/dbraw/zinc/34/81/73/343348173.db2.gz	CPKUDGGMRTZWFM-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H](CC#N)N1CCNC(=O)CC1	59894432	343348320	/nfs/dbraw/zinc/34/83/20/343348320.db2.gz	CPKUDGGMRTZWFM-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
CC[C@@H]1CC(=O)C=CN1	59915133	343348466	/nfs/dbraw/zinc/34/84/66/343348466.db2.gz	ZASYDEWYZUHPEY-ZCFIWIBFSA-N	0	0	125.171	0.841	10	30		ACEERN
CC[C@H]1CC(=O)C=CN1	59915135	343348578	/nfs/dbraw/zinc/34/85/78/343348578.db2.gz	ZASYDEWYZUHPEY-LURJTMIESA-N	0	0	125.171	0.841	10	30		ACEERN
C=CCCNN	60020423	343349554	/nfs/dbraw/zinc/34/95/54/343349554.db2.gz	HBRZQKXSEKTPEW-UHFFFAOYSA-N	0	0	86.138	0.026	10	30		ACEERN
C=C[C@@H](C)NN	60020436	343349566	/nfs/dbraw/zinc/34/95/66/343349566.db2.gz	ZXMKECRNTYBFFP-SCSAIBSYSA-N	0	0	86.138	0.024	10	30		ACEERN
C=C[C@H](C)NN	60020434	343349598	/nfs/dbraw/zinc/34/95/98/343349598.db2.gz	ZXMKECRNTYBFFP-BYPYZUCNSA-N	0	0	86.138	0.024	10	30		ACEERN
c1c[nH]c(C[C@H]2CO2)c1	59998592	343349603	/nfs/dbraw/zinc/34/96/03/343349603.db2.gz	ZFOWEXGOKLKOFQ-ZETCQYMHSA-N	0	0	123.155	0.956	10	30		ACEERN
N#Cc1ccccc1OC[C@@H](O)CO	59992440	343349642	/nfs/dbraw/zinc/34/96/42/343349642.db2.gz	GFPFQGFERWRLRO-VIFPVBQESA-N	0	0	193.202	0.290	10	30		ACEERN
c1c[nH]c(C[C@@H]2CO2)c1	59998590	343349649	/nfs/dbraw/zinc/34/96/49/343349649.db2.gz	ZFOWEXGOKLKOFQ-SSDOTTSWSA-N	0	0	123.155	0.956	10	30		ACEERN
CN(C)/C(CCl)=N/S(C)(=O)=O	60023421	343349792	/nfs/dbraw/zinc/34/97/92/343349792.db2.gz	PHWGXANAEBIWEN-FNORWQNLSA-N	0	0	198.675	0.145	10	30		ACEERN
N#Cc1ccccc1OC[C@H](O)CO	59992438	343349814	/nfs/dbraw/zinc/34/98/14/343349814.db2.gz	GFPFQGFERWRLRO-SECBINFHSA-N	0	0	193.202	0.290	10	30		ACEERN
N#CCCCn1cnc(C#N)n1	60060213	343349984	/nfs/dbraw/zinc/34/99/84/343349984.db2.gz	FAZZWIMZZIHXRM-UHFFFAOYSA-N	0	0	161.168	0.454	10	30		ACEERN
CC(=O)N[C@](C)(C#N)C1CC1	60054188	343350044	/nfs/dbraw/zinc/35/00/44/343350044.db2.gz	GEMLQSXUBZEMLH-MRVPVSSYSA-N	0	0	152.197	0.815	10	30		ACEERN
N#Cc1ncn(Cc2ccno2)n1	60060302	343350053	/nfs/dbraw/zinc/35/00/53/343350053.db2.gz	JDPDRWNIBSXVQS-UHFFFAOYSA-N	0	0	175.151	0.186	10	30		ACEERN
C[C@H](C#N)n1cnc(C#N)n1	60060194	343350093	/nfs/dbraw/zinc/35/00/93/343350093.db2.gz	YPIBFYVFNNGVTD-RXMQYKEDSA-N	0	0	147.141	0.234	10	30		ACEERN
C[C@@H](C#N)n1cnc(C#N)n1	60060192	343350120	/nfs/dbraw/zinc/35/01/20/343350120.db2.gz	YPIBFYVFNNGVTD-YFKPBYRVSA-N	0	0	147.141	0.234	10	30		ACEERN
CC(=O)N[C@@](C)(C#N)C1CC1	60054186	343350193	/nfs/dbraw/zinc/35/01/93/343350193.db2.gz	GEMLQSXUBZEMLH-QMMMGPOBSA-N	0	0	152.197	0.815	10	30		ACEERN
CC(=O)[C@@H](C)n1cnc(C#N)n1	60060224	343350244	/nfs/dbraw/zinc/35/02/44/343350244.db2.gz	GENBWPXXQOVKKR-RXMQYKEDSA-N	0	0	164.168	0.300	10	30		ACEERN
CC(=O)[C@H](C)n1cnc(C#N)n1	60060221	343350253	/nfs/dbraw/zinc/35/02/53/343350253.db2.gz	GENBWPXXQOVKKR-YFKPBYRVSA-N	0	0	164.168	0.300	10	30		ACEERN
CC#CCCNC(C)=O	60088566	343350482	/nfs/dbraw/zinc/35/04/82/343350482.db2.gz	SCCDHYDOPOPOCT-UHFFFAOYSA-N	0	0	125.171	0.536	10	30		ACEERN
CC#CCNC(C)=O	60088575	343350565	/nfs/dbraw/zinc/35/05/65/343350565.db2.gz	WTOGCEFSVDMOLI-UHFFFAOYSA-N	0	0	111.144	0.146	10	30		ACEERN
CC(C)(C#N)C=O	60082482	343350618	/nfs/dbraw/zinc/35/06/18/343350618.db2.gz	JQKZAENSKMVRLS-UHFFFAOYSA-N	0	0	97.117	0.735	10	30		ACEERN
CC(=O)N[C@@H](CS)C(C)=O	60082550	343350731	/nfs/dbraw/zinc/35/07/31/343350731.db2.gz	GSVDZENISSRBGR-LURJTMIESA-N	0	0	161.226	0.010	10	30		ACEERN
Cc1ccc(CNN)cc1C#N	60187589	343351582	/nfs/dbraw/zinc/35/15/82/343351582.db2.gz	NWFMLTDYTVORTE-UHFFFAOYSA-N	0	0	161.208	0.830	10	30		ACEERN
O=C(Cc1ccc[nH]1)NO	60228127	343351850	/nfs/dbraw/zinc/35/18/50/343351850.db2.gz	NDSWJCZVDHZEFG-UHFFFAOYSA-N	0	0	140.142	0.063	10	30		ACEERN
N#CCCCN1CCNC(=O)CC1	60206036	343352069	/nfs/dbraw/zinc/35/20/69/343352069.db2.gz	UJODDGBSBRLQCX-UHFFFAOYSA-N	0	0	181.239	0.112	10	30		ACEERN
C=CC[n+]1cccc([O-])c1	60261161	343352806	/nfs/dbraw/zinc/35/28/06/343352806.db2.gz	SWQYPPHDPJRVBF-UHFFFAOYSA-O	0	0	136.174	0.866	10	30		ACEERN
CN(CC#N)C(=O)c1cc[nH]n1	60291002	343352968	/nfs/dbraw/zinc/35/29/68/343352968.db2.gz	BQKMEALIUZOKLW-UHFFFAOYSA-N	0	0	164.168	0.005	10	30		ACEERN
Cn1cc(CC=O)cn1	60710484	343353749	/nfs/dbraw/zinc/35/37/49/343353749.db2.gz	QRKOIUXHXDIZPJ-UHFFFAOYSA-N	0	0	124.143	0.162	10	30		ACEERN
CC#CCCC=O	60710448	343353755	/nfs/dbraw/zinc/35/37/55/343353755.db2.gz	KMDMSXVIDJWOQL-UHFFFAOYSA-N	0	0	96.129	0.989	10	30		ACEERN
CS(=O)(=O)CCCC=O	60710401	343353829	/nfs/dbraw/zinc/35/38/29/343353829.db2.gz	KNTJZOAQYZTDSP-UHFFFAOYSA-N	0	0	150.199	0.010	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccnn1C	60393615	343353846	/nfs/dbraw/zinc/35/38/46/343353846.db2.gz	JBIKRHILYCNYOE-ZCFIWIBFSA-N	0	0	178.195	0.062	10	30		ACEERN
C[C@H](C#N)NC(=O)C1CCOCC1	60393629	343353855	/nfs/dbraw/zinc/35/38/55/343353855.db2.gz	VGHMHBGRAMDNOB-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
O=CCc1cncc(F)c1	60710473	343353865	/nfs/dbraw/zinc/35/38/65/343353865.db2.gz	SVYAEXIGKLLVCT-UHFFFAOYSA-N	0	0	139.129	0.962	10	30		ACEERN
N#CCNC(=O)C1CCOCC1	60393647	343353889	/nfs/dbraw/zinc/35/38/89/343353889.db2.gz	AWJJEJALEDCSJP-UHFFFAOYSA-N	0	0	168.196	0.053	10	30		ACEERN
CCn1cc(CC=O)cn1	60710505	343354312	/nfs/dbraw/zinc/35/43/12/343354312.db2.gz	UGATUQHGPOAWAO-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
C[C@H]1COCCN1CCC=O	62538792	343374813	/nfs/dbraw/zinc/37/48/13/343374813.db2.gz	QCQQNIQRJXOUCN-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
Cc1cnc(CN[C@@H](C)C#N)cn1	61320945	343356199	/nfs/dbraw/zinc/35/61/99/343356199.db2.gz	NAFQVNVXWKLZMY-ZETCQYMHSA-N	0	0	176.223	0.787	10	30		ACEERN
Cc1cnn(CCC=O)c1	62542205	343374916	/nfs/dbraw/zinc/37/49/16/343374916.db2.gz	JMAMRIVQSMVFMW-UHFFFAOYSA-N	0	0	138.170	0.781	10	30		ACEERN
C[C@H](CC#N)Sc1n[nH]c(=O)n1C	61592818	343357723	/nfs/dbraw/zinc/35/77/23/343357723.db2.gz	ZBXPNDIFKGZRNF-RXMQYKEDSA-N	0	0	198.251	0.503	10	30		ACEERN
C[C@@H](CC#N)Sc1n[nH]c(=O)n1C	61592817	343357928	/nfs/dbraw/zinc/35/79/28/343357928.db2.gz	ZBXPNDIFKGZRNF-YFKPBYRVSA-N	0	0	198.251	0.503	10	30		ACEERN
CC(C)n1c(SCC#N)n[nH]c1=O	61595459	343357941	/nfs/dbraw/zinc/35/79/41/343357941.db2.gz	GACMFJYTKFRHCV-UHFFFAOYSA-N	0	0	198.251	0.768	10	30		ACEERN
O=c1ccn(C[C@H]2CO2)cc1	61628010	343357970	/nfs/dbraw/zinc/35/79/70/343357970.db2.gz	LJHANDFKNZYNKA-QMMMGPOBSA-N	0	0	151.165	0.247	10	30		ACEERN
O=c1ccn(C[C@@H]2CO2)cc1	61628009	343357974	/nfs/dbraw/zinc/35/79/74/343357974.db2.gz	LJHANDFKNZYNKA-MRVPVSSYSA-N	0	0	151.165	0.247	10	30		ACEERN
C#CCn1ccc(=O)cc1	61628354	343358034	/nfs/dbraw/zinc/35/80/34/343358034.db2.gz	QKBXHIYTGWLVOB-UHFFFAOYSA-N	0	0	133.150	0.482	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1ccnn1C	61665470	343358223	/nfs/dbraw/zinc/35/82/23/343358223.db2.gz	DAWHLEBDNWCBFK-SSDOTTSWSA-N	0	0	192.222	0.404	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1ccnn1C	61665469	343358329	/nfs/dbraw/zinc/35/83/29/343358329.db2.gz	DAWHLEBDNWCBFK-ZETCQYMHSA-N	0	0	192.222	0.404	10	30		ACEERN
CN(CC#N)Cc1cccnc1C#N	61659135	343358361	/nfs/dbraw/zinc/35/83/61/343358361.db2.gz	HENXKAJABFZRSM-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
COCc1cccnc1/C(N)=N/O	61658348	343358525	/nfs/dbraw/zinc/35/85/25/343358525.db2.gz	XDXAWXDKTIQMAJ-UHFFFAOYSA-N	0	0	181.195	0.323	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1ccon1	61685510	343360078	/nfs/dbraw/zinc/36/00/78/343360078.db2.gz	OFYMAMMVJOPMCL-RXMQYKEDSA-N	0	0	165.152	0.773	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1ccon1	61685509	343360108	/nfs/dbraw/zinc/36/01/08/343360108.db2.gz	OFYMAMMVJOPMCL-YFKPBYRVSA-N	0	0	165.152	0.773	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1cnoc1	61685528	343360132	/nfs/dbraw/zinc/36/01/32/343360132.db2.gz	ZYSAHAKSNUIHEX-RXMQYKEDSA-N	0	0	165.152	0.773	10	30		ACEERN
CC(C)n1cc(N/C(N)=N/O)cn1	61684845	343360194	/nfs/dbraw/zinc/36/01/94/343360194.db2.gz	MWTKQBNMNDFHMZ-UHFFFAOYSA-N	0	0	183.215	0.580	10	30		ACEERN
N#CCC(=O)Nc1cnoc1	61685512	343360200	/nfs/dbraw/zinc/36/02/00/343360200.db2.gz	XPEWEQYIZUAHQP-UHFFFAOYSA-N	0	0	151.125	0.527	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1cnoc1	61685527	343360340	/nfs/dbraw/zinc/36/03/40/343360340.db2.gz	ZYSAHAKSNUIHEX-YFKPBYRVSA-N	0	0	165.152	0.773	10	30		ACEERN
C=CCC(=O)N1CC[C@H](O)C1	61706492	343361170	/nfs/dbraw/zinc/36/11/70/343361170.db2.gz	FEJZOHKYAWHXKD-ZETCQYMHSA-N	0	0	155.197	0.156	10	30		ACEERN
C=CCC(=O)N1CC[C@@H](O)C1	61706493	343361340	/nfs/dbraw/zinc/36/13/40/343361340.db2.gz	FEJZOHKYAWHXKD-SSDOTTSWSA-N	0	0	155.197	0.156	10	30		ACEERN
C[C@H](C#N)CN1CC[C@H](O)C1	61708248	343361753	/nfs/dbraw/zinc/36/17/53/343361753.db2.gz	ZVAMCEANMVKMSC-SFYZADRCSA-N	0	0	154.213	0.213	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)N1CC[C@H](O)C1	61712486	343363122	/nfs/dbraw/zinc/36/31/22/343363122.db2.gz	AYGOCTSYYKGJCN-IUCAKERBSA-N	0	0	196.250	0.375	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)N1CC[C@H](O)C1	61712485	343363125	/nfs/dbraw/zinc/36/31/25/343363125.db2.gz	AYGOCTSYYKGJCN-DTWKUNHWSA-N	0	0	196.250	0.375	10	30		ACEERN
C#CCOc1ccnc(C#N)c1	61815382	343363901	/nfs/dbraw/zinc/36/39/01/343363901.db2.gz	QDCFISRBMWKGIW-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
N#Cc1cc(OCCO)ccn1	61815354	343363986	/nfs/dbraw/zinc/36/39/86/343363986.db2.gz	XBGTYYYCFGIOOU-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
COc1ccnc(/C(N)=N/O)c1	61813921	343364001	/nfs/dbraw/zinc/36/40/01/343364001.db2.gz	LUOFGLALGXPNSF-UHFFFAOYSA-N	0	0	167.168	0.185	10	30		ACEERN
CN(C)c1ccnc(/C(N)=N\O)c1	61813611	343364089	/nfs/dbraw/zinc/36/40/89/343364089.db2.gz	XEDPZRVIYNMSRE-UHFFFAOYSA-N	0	0	180.211	0.242	10	30		ACEERN
CC1CC(=O)N([C@@H](C)C#N)C(=O)C1	61828782	343364267	/nfs/dbraw/zinc/36/42/67/343364267.db2.gz	JATQNIPDKLECSY-ZETCQYMHSA-N	0	0	180.207	0.684	10	30		ACEERN
CC1CC(=O)N([C@H](C)C#N)C(=O)C1	61828783	343364398	/nfs/dbraw/zinc/36/43/98/343364398.db2.gz	JATQNIPDKLECSY-SSDOTTSWSA-N	0	0	180.207	0.684	10	30		ACEERN
CC1(C)CC(=O)N(CC=O)C(=O)C1	61828286	343364487	/nfs/dbraw/zinc/36/44/87/343364487.db2.gz	VXIZJAZWNKPFFQ-UHFFFAOYSA-N	0	0	183.207	0.361	10	30		ACEERN
CC1(C)CCN(C[C@@H](N)C#N)CC1	61821682	343364627	/nfs/dbraw/zinc/36/46/27/343364627.db2.gz	MQXXOGZUKVVLTN-VIFPVBQESA-N	0	0	181.283	0.959	10	30		ACEERN
CC1(C)CCN(C[C@H](N)C#N)CC1	61821681	343364683	/nfs/dbraw/zinc/36/46/83/343364683.db2.gz	MQXXOGZUKVVLTN-SECBINFHSA-N	0	0	181.283	0.959	10	30		ACEERN
CC1CC(=O)N(CCC#N)C(=O)C1	61828810	343364694	/nfs/dbraw/zinc/36/46/94/343364694.db2.gz	AVDSEVGSAZVYPA-UHFFFAOYSA-N	0	0	180.207	0.685	10	30		ACEERN
CCOC(=O)[C@H](C)n1cnc(C#N)n1	61842087	343364741	/nfs/dbraw/zinc/36/47/41/343364741.db2.gz	GHVLTSCVYYRZET-LURJTMIESA-N	0	0	194.194	0.274	10	30		ACEERN
N#Cc1ncn(C(F)F)n1	61842851	343364766	/nfs/dbraw/zinc/36/47/66/343364766.db2.gz	UJTGILKKFCLWQO-UHFFFAOYSA-N	0	0	144.084	0.545	10	30		ACEERN
N#Cc1ncn(CCn2ccnc2)n1	61842806	343364814	/nfs/dbraw/zinc/36/48/14/343364814.db2.gz	HTLGECHVHRYIIB-UHFFFAOYSA-N	0	0	188.194	0.046	10	30		ACEERN
C[C@H](CC#N)n1cnc(C#N)n1	61842211	343364834	/nfs/dbraw/zinc/36/48/34/343364834.db2.gz	MXMBRIIGZXYOGI-ZCFIWIBFSA-N	0	0	161.168	0.624	10	30		ACEERN
CC[C@H](C#N)n1cnc(C#N)n1	61842158	343364887	/nfs/dbraw/zinc/36/48/87/343364887.db2.gz	AKWPPDOGOFNKSF-ZCFIWIBFSA-N	0	0	161.168	0.624	10	30		ACEERN
CCOC(=O)[C@@H](C)n1cnc(C#N)n1	61842086	343364899	/nfs/dbraw/zinc/36/48/99/343364899.db2.gz	GHVLTSCVYYRZET-ZCFIWIBFSA-N	0	0	194.194	0.274	10	30		ACEERN
C[C@@H](CC#N)n1cnc(C#N)n1	61842210	343364904	/nfs/dbraw/zinc/36/49/04/343364904.db2.gz	MXMBRIIGZXYOGI-LURJTMIESA-N	0	0	161.168	0.624	10	30		ACEERN
CC[C@@H](C#N)n1cnc(C#N)n1	61842157	343364914	/nfs/dbraw/zinc/36/49/14/343364914.db2.gz	AKWPPDOGOFNKSF-LURJTMIESA-N	0	0	161.168	0.624	10	30		ACEERN
N#Cc1ncn([C@H]2CCCC[C@@H]2O)n1	61842435	343364950	/nfs/dbraw/zinc/36/49/50/343364950.db2.gz	DADSAXLKQKXCOY-YUMQZZPRSA-N	0	0	192.222	0.626	10	30		ACEERN
N#Cc1ncn([C@@H]2CCCC[C@@H]2O)n1	61842434	343365004	/nfs/dbraw/zinc/36/50/04/343365004.db2.gz	DADSAXLKQKXCOY-SFYZADRCSA-N	0	0	192.222	0.626	10	30		ACEERN
N#Cc1ncn(Cc2ccco2)n1	61842847	343365035	/nfs/dbraw/zinc/36/50/35/343365035.db2.gz	SOTBXMKGTXTGDU-UHFFFAOYSA-N	0	0	174.163	0.791	10	30		ACEERN
N#Cc1ncn([C@H]2CCCC[C@H]2O)n1	61842437	343365039	/nfs/dbraw/zinc/36/50/39/343365039.db2.gz	DADSAXLKQKXCOY-JGVFFNPUSA-N	0	0	192.222	0.626	10	30		ACEERN
CC(C)n1cnc(C#N)n1	61842798	343365042	/nfs/dbraw/zinc/36/50/42/343365042.db2.gz	GIOYUFWAWWQJQS-UHFFFAOYSA-N	0	0	136.158	0.731	10	30		ACEERN
N#Cc1ncn(-c2ccncc2)n1	61843182	343365222	/nfs/dbraw/zinc/36/52/22/343365222.db2.gz	DKPNOBKJOORVPV-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
N#Cc1ncn(-c2ccc(F)cn2)n1	61843120	343365240	/nfs/dbraw/zinc/36/52/40/343365240.db2.gz	PGKSDKKPVMGPKM-UHFFFAOYSA-N	0	0	189.153	0.673	10	30		ACEERN
C=CCC(=O)Nc1nc[nH]n1	61844761	343365243	/nfs/dbraw/zinc/36/52/43/343365243.db2.gz	NRQFPRIAQYZIDO-UHFFFAOYSA-N	0	0	152.157	0.319	10	30		ACEERN
N#Cc1ncn(-c2ncccc2F)n1	61843150	343365264	/nfs/dbraw/zinc/36/52/64/343365264.db2.gz	FKQKBLWRALCFBP-UHFFFAOYSA-N	0	0	189.153	0.673	10	30		ACEERN
CC(C)Cn1cnc(/C(N)=N/O)n1	61843677	343365283	/nfs/dbraw/zinc/36/52/83/343365283.db2.gz	WAULHQBSYKDRFS-UHFFFAOYSA-N	0	0	183.215	0.029	10	30		ACEERN
Cc1cccnc1-n1cnc(C#N)n1	61843145	343365285	/nfs/dbraw/zinc/36/52/85/343365285.db2.gz	PMUIWECBSUJFPV-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CCn1ccnc1-n1cnc(C#N)n1	61843146	343365364	/nfs/dbraw/zinc/36/53/64/343365364.db2.gz	MZTHUZYIYMJGPF-UHFFFAOYSA-N	0	0	188.194	0.355	10	30		ACEERN
Cc1cccc(-n2cnc(C#N)n2)n1	61843142	343365368	/nfs/dbraw/zinc/36/53/68/343365368.db2.gz	QELPZQWEKSRKOU-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
Cc1ccc(-n2cnc(C#N)n2)nc1	61843172	343365380	/nfs/dbraw/zinc/36/53/80/343365380.db2.gz	ZCOVKAQPLFJGPB-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC(=O)N[C@@H]1CCC[C@@H]1/C(N)=N/O	61887409	343366026	/nfs/dbraw/zinc/36/60/26/343366026.db2.gz	XPCJNPFOIMGHMH-NKWVEPMBSA-N	0	0	185.227	0.038	10	30		ACEERN
CCOCC(=O)N[C@@H]1CCC[C@@H]1C#N	61888767	343366058	/nfs/dbraw/zinc/36/60/58/343366058.db2.gz	SMQNWAMOQZLKOC-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(=O)N[C@@H]1CCC[C@H]1/C(N)=N/O	61887411	343366094	/nfs/dbraw/zinc/36/60/94/343366094.db2.gz	XPCJNPFOIMGHMH-RNFRBKRXSA-N	0	0	185.227	0.038	10	30		ACEERN
N#Cc1ncn(CC(F)(F)F)n1	61868466	343366098	/nfs/dbraw/zinc/36/60/98/343366098.db2.gz	HKXVUPQDFHVBSY-UHFFFAOYSA-N	0	0	176.101	0.712	10	30		ACEERN
CC(=O)N[C@H]1CCC[C@H]1/C(N)=N/O	61887412	343366138	/nfs/dbraw/zinc/36/61/38/343366138.db2.gz	XPCJNPFOIMGHMH-RQJHMYQMSA-N	0	0	185.227	0.038	10	30		ACEERN
COCCC(=O)N[C@H]1CCC[C@@H]1C#N	61888476	343366194	/nfs/dbraw/zinc/36/61/94/343366194.db2.gz	JUHCUHDHPNDMOH-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
COCCC(=O)N[C@@H]1CCC[C@H]1C#N	61888477	343366202	/nfs/dbraw/zinc/36/62/02/343366202.db2.gz	JUHCUHDHPNDMOH-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOCC(=O)N[C@@H]1CCC[C@H]1C#N	61888769	343366204	/nfs/dbraw/zinc/36/62/04/343366204.db2.gz	SMQNWAMOQZLKOC-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
COCCC(=O)N[C@H]1CCC[C@H]1C#N	61888478	343366219	/nfs/dbraw/zinc/36/62/19/343366219.db2.gz	JUHCUHDHPNDMOH-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(=O)N[C@H]1CCC[C@@H]1/C(N)=N/O	61887410	343366226	/nfs/dbraw/zinc/36/62/26/343366226.db2.gz	XPCJNPFOIMGHMH-BQBZGAKWSA-N	0	0	185.227	0.038	10	30		ACEERN
CCOCC(=O)N[C@H]1CCC[C@H]1C#N	61888770	343366264	/nfs/dbraw/zinc/36/62/64/343366264.db2.gz	SMQNWAMOQZLKOC-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CC(=O)CC(=O)N[C@@H]1CCC[C@H]1C#N	61890788	343366429	/nfs/dbraw/zinc/36/64/29/343366429.db2.gz	VGORCZDNHPBERJ-DTWKUNHWSA-N	0	0	194.234	0.774	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NC(N)=O	61889366	343366445	/nfs/dbraw/zinc/36/64/45/343366445.db2.gz	ONCRNIOUSNFUKO-WDSKDSINSA-N	0	0	153.185	0.347	10	30		ACEERN
N#C[C@H]1CCC[C@H]1N1C(=O)C=CC1=O	61889982	343366468	/nfs/dbraw/zinc/36/64/68/343366468.db2.gz	DKXLWMZBDIUJBQ-HTQZYQBOSA-N	0	0	190.202	0.604	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1C(=O)C=CC1=O	61889985	343366490	/nfs/dbraw/zinc/36/64/90/343366490.db2.gz	DKXLWMZBDIUJBQ-YUMQZZPRSA-N	0	0	190.202	0.604	10	30		ACEERN
C=CC(=O)N[C@@H]1CCC[C@@H]1C#N	61890234	343366519	/nfs/dbraw/zinc/36/65/19/343366519.db2.gz	INBNXFXFAINYLM-HTQZYQBOSA-N	0	0	164.208	0.981	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NC(N)=O	61889365	343366503	/nfs/dbraw/zinc/36/65/03/343366503.db2.gz	ONCRNIOUSNFUKO-RITPCOANSA-N	0	0	153.185	0.347	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NC(N)=O	61889364	343366590	/nfs/dbraw/zinc/36/65/90/343366590.db2.gz	ONCRNIOUSNFUKO-NTSWFWBYSA-N	0	0	153.185	0.347	10	30		ACEERN
CC(=O)CC(=O)N[C@H]1CCC[C@@H]1C#N	61890787	343366612	/nfs/dbraw/zinc/36/66/12/343366612.db2.gz	VGORCZDNHPBERJ-BDAKNGLRSA-N	0	0	194.234	0.774	10	30		ACEERN
C=CC(=O)N[C@H]1CCC[C@@H]1C#N	61890235	343366614	/nfs/dbraw/zinc/36/66/14/343366614.db2.gz	INBNXFXFAINYLM-SFYZADRCSA-N	0	0	164.208	0.981	10	30		ACEERN
C=CC(=O)N[C@@H]1CCC[C@H]1C#N	61890236	343366621	/nfs/dbraw/zinc/36/66/21/343366621.db2.gz	INBNXFXFAINYLM-JGVFFNPUSA-N	0	0	164.208	0.981	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1N1C(=O)C=CC1=O	61889984	343366627	/nfs/dbraw/zinc/36/66/27/343366627.db2.gz	DKXLWMZBDIUJBQ-SFYZADRCSA-N	0	0	190.202	0.604	10	30		ACEERN
CC(=O)CC(=O)N[C@H]1CCC[C@H]1C#N	61890789	343366659	/nfs/dbraw/zinc/36/66/59/343366659.db2.gz	VGORCZDNHPBERJ-IUCAKERBSA-N	0	0	194.234	0.774	10	30		ACEERN
C=CC(=O)N[C@H]1CCC[C@H]1C#N	61890237	343366668	/nfs/dbraw/zinc/36/66/68/343366668.db2.gz	INBNXFXFAINYLM-YUMQZZPRSA-N	0	0	164.208	0.981	10	30		ACEERN
CC(=O)CC(=O)N[C@@H]1CCC[C@@H]1C#N	61890786	343366674	/nfs/dbraw/zinc/36/66/74/343366674.db2.gz	VGORCZDNHPBERJ-RKDXNWHRSA-N	0	0	194.234	0.774	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NC(N)=O	61889363	343366687	/nfs/dbraw/zinc/36/66/87/343366687.db2.gz	ONCRNIOUSNFUKO-PHDIDXHHSA-N	0	0	153.185	0.347	10	30		ACEERN
C[C@@H](C#N)CN1CCCOCC1	61918442	343367125	/nfs/dbraw/zinc/36/71/25/343367125.db2.gz	QLZXOXOPPZJABE-VIFPVBQESA-N	0	0	168.240	0.868	10	30		ACEERN
Cc1ccn(C[C@@H]2CO2)c(=O)c1	61909231	343367174	/nfs/dbraw/zinc/36/71/74/343367174.db2.gz	RIIOTLBTPUOFLN-MRVPVSSYSA-N	0	0	165.192	0.556	10	30		ACEERN
C[C@H](C#N)CN1CCCOCC1	61918441	343367326	/nfs/dbraw/zinc/36/73/26/343367326.db2.gz	QLZXOXOPPZJABE-SECBINFHSA-N	0	0	168.240	0.868	10	30		ACEERN
Cc1ccn(CC=O)c(=O)c1	61909338	343367374	/nfs/dbraw/zinc/36/73/74/343367374.db2.gz	VQSSHNMGAWYGEF-UHFFFAOYSA-N	0	0	151.165	0.356	10	30		ACEERN
C[C@H]1CN(CC=O)CCCO1	61919649	343367814	/nfs/dbraw/zinc/36/78/14/343367814.db2.gz	ZURVUDYDYBVTFI-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
C[C@@H]1CN(CC=O)CCCO1	61919648	343367864	/nfs/dbraw/zinc/36/78/64/343367864.db2.gz	ZURVUDYDYBVTFI-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
CC(C)N[C@]1(C#N)CCN(C)C1	61990852	343368550	/nfs/dbraw/zinc/36/85/50/343368550.db2.gz	SXRHQQJULMVHNK-VIFPVBQESA-N	0	0	167.256	0.582	10	30		ACEERN
CC[C@H](C)N[C@]1(C#N)CCN(C)C1	61991117	343368660	/nfs/dbraw/zinc/36/86/60/343368660.db2.gz	NOEHTQRTCGRJLQ-UWVGGRQHSA-N	0	0	181.283	0.972	10	30		ACEERN
N#C[C@]1(NC2CC2)CCN(C2CC2)C1	61990859	343368732	/nfs/dbraw/zinc/36/87/32/343368732.db2.gz	MBOKALSYORQUCU-LLVKDONJSA-N	0	0	191.278	0.869	10	30		ACEERN
CC[C@H](C)N[C@@]1(C#N)CCN(C)C1	61991119	343368738	/nfs/dbraw/zinc/36/87/38/343368738.db2.gz	NOEHTQRTCGRJLQ-VHSXEESVSA-N	0	0	181.283	0.972	10	30		ACEERN
CC(C)N[C@@]1(C#N)CCN(C)C1	61990853	343368782	/nfs/dbraw/zinc/36/87/82/343368782.db2.gz	SXRHQQJULMVHNK-SECBINFHSA-N	0	0	167.256	0.582	10	30		ACEERN
CN1CC[C@](C#N)(NC2CC2)C1	61990857	343368828	/nfs/dbraw/zinc/36/88/28/343368828.db2.gz	DAGXYXLJHKGNFK-SECBINFHSA-N	0	0	165.240	0.336	10	30		ACEERN
CCCN[C@@]1(C#N)CCN(C)C1	61990849	343368883	/nfs/dbraw/zinc/36/88/83/343368883.db2.gz	NAALIIHBZWVTMU-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCN(C2CC2)C1	61990858	343368959	/nfs/dbraw/zinc/36/89/59/343368959.db2.gz	MBOKALSYORQUCU-NSHDSACASA-N	0	0	191.278	0.869	10	30		ACEERN
Cc1ccc(CN/C(N)=N/O)cn1	62072799	343370143	/nfs/dbraw/zinc/37/01/43/343370143.db2.gz	KJOWIYDJZJGGRX-UHFFFAOYSA-N	0	0	180.211	0.184	10	30		ACEERN
N#CCS(=O)(=O)C1CCOCC1	62055065	343370332	/nfs/dbraw/zinc/37/03/32/343370332.db2.gz	ATZUAJXMXHYXCP-UHFFFAOYSA-N	0	0	189.236	0.104	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)CC1	62100409	343370608	/nfs/dbraw/zinc/37/06/08/343370608.db2.gz	LIRFDCHBSTYLQM-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
CC[C@H](CC#N)N1CCNC(=O)CC1	62100438	343370755	/nfs/dbraw/zinc/37/07/55/343370755.db2.gz	ZSIFQDBEPHSQSU-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC(=O)CC1	62100437	343370781	/nfs/dbraw/zinc/37/07/81/343370781.db2.gz	ZSIFQDBEPHSQSU-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
CC[C@H](C#N)N1CCNC(=O)CC1	62100410	343370819	/nfs/dbraw/zinc/37/08/19/343370819.db2.gz	LIRFDCHBSTYLQM-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
CN(C)C(=O)NC(C)(C)C#N	62161331	343372362	/nfs/dbraw/zinc/37/23/62/343372362.db2.gz	KZDFCGMEUYKFSJ-UHFFFAOYSA-N	0	0	155.201	0.560	10	30		ACEERN
N#CCNC(=O)[C@H]1CCCOC1	62235230	343372823	/nfs/dbraw/zinc/37/28/23/343372823.db2.gz	AIDZUDOEPBSYGZ-ZETCQYMHSA-N	0	0	168.196	0.053	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCCOC1	62235232	343372844	/nfs/dbraw/zinc/37/28/44/343372844.db2.gz	AIDZUDOEPBSYGZ-SSDOTTSWSA-N	0	0	168.196	0.053	10	30		ACEERN
C[C@H](C#N)CN1CCn2ccnc2C1	62251862	343373257	/nfs/dbraw/zinc/37/32/57/343373257.db2.gz	TWRQSJAWQHDKDF-SECBINFHSA-N	0	0	190.250	0.858	10	30		ACEERN
C[C@@H](C#N)CN1CCn2ccnc2C1	62251864	343373400	/nfs/dbraw/zinc/37/34/00/343373400.db2.gz	TWRQSJAWQHDKDF-VIFPVBQESA-N	0	0	190.250	0.858	10	30		ACEERN
N#CCC(=O)N1CCn2ccnc2C1	62255291	343373468	/nfs/dbraw/zinc/37/34/68/343373468.db2.gz	SEMLGEBJTLRLOX-UHFFFAOYSA-N	0	0	190.206	0.139	10	30		ACEERN
CC1(C)CN(CC[C@H](N)C#N)CCO1	62435208	343373680	/nfs/dbraw/zinc/37/36/80/343373680.db2.gz	FZWAGRXIHYRKRC-VIFPVBQESA-N	0	0	197.282	0.338	10	30		ACEERN
NN=C(NC1CC1)c1cscn1	62362039	343373704	/nfs/dbraw/zinc/37/37/04/343373704.db2.gz	BZCJRMOVXYZQPU-UHFFFAOYSA-N	0	0	182.252	0.515	10	30		ACEERN
CC(C)NC(=NN)c1cscn1	62362035	343373763	/nfs/dbraw/zinc/37/37/63/343373763.db2.gz	JKGFTMVGKYILHY-UHFFFAOYSA-N	0	0	184.268	0.761	10	30		ACEERN
CN(CC#N)C(=O)c1cscn1	62357322	343373792	/nfs/dbraw/zinc/37/37/92/343373792.db2.gz	GITPBSKJKWVNRD-UHFFFAOYSA-N	0	0	181.220	0.739	10	30		ACEERN
Cc1nccn1CC[C@H](N)C#N	62440034	343373828	/nfs/dbraw/zinc/37/38/28/343373828.db2.gz	UKDIBNLSWBSWQS-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
Cc1ncn(CC[C@H](N)C#N)c1C	62440988	343373851	/nfs/dbraw/zinc/37/38/51/343373851.db2.gz	PJNGQDDXKJBQEP-VIFPVBQESA-N	0	0	178.239	0.741	10	30		ACEERN
CCNC(=NN)c1cscn1	62362030	343373857	/nfs/dbraw/zinc/37/38/57/343373857.db2.gz	NMDJKJSZODQERO-UHFFFAOYSA-N	0	0	170.241	0.373	10	30		ACEERN
Cc1cc(C)n(CC[C@H](N)C#N)n1	62440092	343373884	/nfs/dbraw/zinc/37/38/84/343373884.db2.gz	DSFRGAZAOWUZRJ-VIFPVBQESA-N	0	0	178.239	0.741	10	30		ACEERN
CCCOCC[C@@H](N)C#N	62447847	343373904	/nfs/dbraw/zinc/37/39/04/343373904.db2.gz	BAOPOUONLJBGIL-SSDOTTSWSA-N	0	0	142.202	0.654	10	30		ACEERN
Cc1nc(C)n(CC[C@@H](N)C#N)n1	62440570	343373911	/nfs/dbraw/zinc/37/39/11/343373911.db2.gz	BJJGIUPNWVSJGP-MRVPVSSYSA-N	0	0	179.227	0.136	10	30		ACEERN
Cc1ncn(CC[C@@H](N)C#N)c1C	62440991	343373923	/nfs/dbraw/zinc/37/39/23/343373923.db2.gz	PJNGQDDXKJBQEP-SECBINFHSA-N	0	0	178.239	0.741	10	30		ACEERN
CCCOCC[C@H](N)C#N	62447845	343373935	/nfs/dbraw/zinc/37/39/35/343373935.db2.gz	BAOPOUONLJBGIL-ZETCQYMHSA-N	0	0	142.202	0.654	10	30		ACEERN
CC1(C)CN(CC[C@@H](N)C#N)CCO1	62435211	343373961	/nfs/dbraw/zinc/37/39/61/343373961.db2.gz	FZWAGRXIHYRKRC-SECBINFHSA-N	0	0	197.282	0.338	10	30		ACEERN
Cc1nc(C)n(CC[C@H](N)C#N)n1	62440569	343373999	/nfs/dbraw/zinc/37/39/99/343373999.db2.gz	BJJGIUPNWVSJGP-QMMMGPOBSA-N	0	0	179.227	0.136	10	30		ACEERN
C[C@@H]1CN(CC[C@H](N)C#N)[C@H](C)CO1	62434696	343374046	/nfs/dbraw/zinc/37/40/46/343374046.db2.gz	HHRWIDDXOSNAJU-BBBLOLIVSA-N	0	0	197.282	0.337	10	30		ACEERN
Cc1cc(C)n(CC[C@@H](N)C#N)n1	62440093	343374074	/nfs/dbraw/zinc/37/40/74/343374074.db2.gz	DSFRGAZAOWUZRJ-SECBINFHSA-N	0	0	178.239	0.741	10	30		ACEERN
O=CCCN1CCCCCC1=O	62542343	343374638	/nfs/dbraw/zinc/37/46/38/343374638.db2.gz	DUWKFJCAESIAOC-UHFFFAOYSA-N	0	0	169.224	0.978	10	30		ACEERN
O=CCCN1CCCC1=O	62542289	343374663	/nfs/dbraw/zinc/37/46/63/343374663.db2.gz	GODMAJBOTXASKT-UHFFFAOYSA-N	0	0	141.170	0.198	10	30		ACEERN
C[C@@H]1COCCN1CCC=O	62538791	343374724	/nfs/dbraw/zinc/37/47/24/343374724.db2.gz	QCQQNIQRJXOUCN-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
Cc1cccc(=O)n1CCC=O	62542777	343374739	/nfs/dbraw/zinc/37/47/39/343374739.db2.gz	MSLDGMUWVSPZKZ-UHFFFAOYSA-N	0	0	165.192	0.746	10	30		ACEERN
O=CCCN1C(=O)CCCCC1=O	62542717	343374774	/nfs/dbraw/zinc/37/47/74/343374774.db2.gz	OTONCEOTJASRIQ-UHFFFAOYSA-N	0	0	183.207	0.505	10	30		ACEERN
Cc1ccn(CCC=O)c(=O)c1	62543164	343374780	/nfs/dbraw/zinc/37/47/80/343374780.db2.gz	GOVJNRNKAGONRN-UHFFFAOYSA-N	0	0	165.192	0.746	10	30		ACEERN
O=CCCN1C(=O)CSC1=O	62542246	343374798	/nfs/dbraw/zinc/37/47/98/343374798.db2.gz	HGCSEZQFSXNLBZ-UHFFFAOYSA-N	0	0	173.193	0.271	10	30		ACEERN
Cc1csc(=O)n1CCC=O	62542649	343374802	/nfs/dbraw/zinc/37/48/02/343374802.db2.gz	QSWXMLBRCJWZBQ-UHFFFAOYSA-N	0	0	171.221	0.807	10	30		ACEERN
Cc1nc(C)n(CCC=O)n1	62542223	343374804	/nfs/dbraw/zinc/37/48/04/343374804.db2.gz	PCXKTZCOHYASIP-UHFFFAOYSA-N	0	0	153.185	0.484	10	30		ACEERN
COC(=O)CSCCC=O	62546597	343374806	/nfs/dbraw/zinc/37/48/06/343374806.db2.gz	SLXAHSKBHDGPKP-UHFFFAOYSA-N	0	0	162.210	0.482	10	30		ACEERN
O=CCCn1ccc(=O)cc1	62543133	343374811	/nfs/dbraw/zinc/37/48/11/343374811.db2.gz	UOHOXFPNOYLRMD-UHFFFAOYSA-N	0	0	151.165	0.437	10	30		ACEERN
O=CCCN1CCSC1=O	62542771	343374838	/nfs/dbraw/zinc/37/48/38/343374838.db2.gz	ZLVCPUQVDBFZJB-UHFFFAOYSA-N	0	0	159.210	0.744	10	30		ACEERN
O=CCCn1nc2ccccn2c1=O	62542327	343374844	/nfs/dbraw/zinc/37/48/44/343374844.db2.gz	ACDBQLSSIVJCML-UHFFFAOYSA-N	0	0	191.190	0.085	10	30		ACEERN
C[C@H]1CN(CCC=O)[C@H](C)CO1	62538818	343374873	/nfs/dbraw/zinc/37/48/73/343374873.db2.gz	NAEJGIIFHJMAIB-BDAKNGLRSA-N	0	0	171.240	0.685	10	30		ACEERN
CC1(C)CC(=O)N(CCC=O)C(=O)C1	62543150	343374882	/nfs/dbraw/zinc/37/48/82/343374882.db2.gz	DJFMSTKHDBMSEU-UHFFFAOYSA-N	0	0	197.234	0.751	10	30		ACEERN
C[C@H]1CN(CCC=O)CCO1	62538225	343374883	/nfs/dbraw/zinc/37/48/83/343374883.db2.gz	UVFDIQUJCRCTIS-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
C[C@@H]1CN(CCC=O)[C@H](C)CO1	62538815	343374894	/nfs/dbraw/zinc/37/48/94/343374894.db2.gz	NAEJGIIFHJMAIB-RKDXNWHRSA-N	0	0	171.240	0.685	10	30		ACEERN
O=CCCN1CCC(=O)CC1	62540715	343374902	/nfs/dbraw/zinc/37/49/02/343374902.db2.gz	SPUNOTYPDNNKCK-UHFFFAOYSA-N	0	0	155.197	0.240	10	30		ACEERN
O=CCCN1C(=O)CCCC1=O	62542690	343374924	/nfs/dbraw/zinc/37/49/24/343374924.db2.gz	RPUYIUWZAMYKSO-UHFFFAOYSA-N	0	0	169.180	0.115	10	30		ACEERN
CC1(C)CN(CCC=O)CCO1	62538945	343374947	/nfs/dbraw/zinc/37/49/47/343374947.db2.gz	RNZULOZMRYEYKZ-UHFFFAOYSA-N	0	0	171.240	0.686	10	30		ACEERN
Cc1cc(=O)n(CCC=O)cn1	62542648	343374953	/nfs/dbraw/zinc/37/49/53/343374953.db2.gz	YCJMSRDNEHKHGY-UHFFFAOYSA-N	0	0	166.180	0.141	10	30		ACEERN
O=CCCN1CCCCC1=O	62542483	343374973	/nfs/dbraw/zinc/37/49/73/343374973.db2.gz	ZKLOTOVBXXXNOG-UHFFFAOYSA-N	0	0	155.197	0.588	10	30		ACEERN
C[C@@H]1CN(CCC=O)CCO1	62538223	343374980	/nfs/dbraw/zinc/37/49/80/343374980.db2.gz	UVFDIQUJCRCTIS-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
Cc1nccn1CCC=O	62542186	343374985	/nfs/dbraw/zinc/37/49/85/343374985.db2.gz	UOHGLTJZEVQDLV-UHFFFAOYSA-N	0	0	138.170	0.781	10	30		ACEERN
Cc1ccc(=O)n(CCC=O)n1	62543144	343375010	/nfs/dbraw/zinc/37/50/10/343375010.db2.gz	KZKVJXSNQAKLBY-UHFFFAOYSA-N	0	0	166.180	0.141	10	30		ACEERN
CC(C)NC(=NN)c1cn[nH]c1	62779962	343379610	/nfs/dbraw/zinc/37/96/10/343379610.db2.gz	JCHRGVHWZWNPHB-UHFFFAOYSA-N	0	0	167.216	0.028	10	30		ACEERN
CCCNC(=NN)c1cc[nH]n1	62779961	343379618	/nfs/dbraw/zinc/37/96/18/343379618.db2.gz	YUZDVLFLUZTTEU-UHFFFAOYSA-N	0	0	167.216	0.030	10	30		ACEERN
CC(C)(C)NC(=NN)c1cn[nH]c1	62779966	343379631	/nfs/dbraw/zinc/37/96/31/343379631.db2.gz	XNHOBGROHSMYLI-UHFFFAOYSA-N	0	0	181.243	0.418	10	30		ACEERN
NN=C(NC1CCCC1)c1cc[nH]n1	62779969	343379679	/nfs/dbraw/zinc/37/96/79/343379679.db2.gz	RZJFOGPBYJZIRZ-UHFFFAOYSA-N	0	0	193.254	0.562	10	30		ACEERN
CC(C)NC(=NN)c1cc[nH]n1	62779963	343379684	/nfs/dbraw/zinc/37/96/84/343379684.db2.gz	PXIKGGFFFNFLPD-UHFFFAOYSA-N	0	0	167.216	0.028	10	30		ACEERN
NN=C(NC1CCCC1)c1cn[nH]c1	62779968	343379872	/nfs/dbraw/zinc/37/98/72/343379872.db2.gz	RYMAMRUPOKOTNE-UHFFFAOYSA-N	0	0	193.254	0.562	10	30		ACEERN
C[C@@H]1CC(=O)N(CC#N)C1	62816693	343381876	/nfs/dbraw/zinc/38/18/76/343381876.db2.gz	ACZZPXWVJMKRLE-ZCFIWIBFSA-N	0	0	138.170	0.378	10	30		ACEERN
C[C@H]1CC(=O)N(CC=O)C1	62816932	343381900	/nfs/dbraw/zinc/38/19/00/343381900.db2.gz	JFUVODQFNPVPKH-LURJTMIESA-N	0	0	141.170	0.054	10	30		ACEERN
C[C@H]1CC(=O)N(CCC#N)C1	62816692	343381954	/nfs/dbraw/zinc/38/19/54/343381954.db2.gz	DHSXSIIUBBCJJF-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
C[C@@H]1CC(=O)N(CCC=O)C1	62816929	343381974	/nfs/dbraw/zinc/38/19/74/343381974.db2.gz	PVIDVRHXNHMCNG-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@H]1CC(=O)N(CCC=O)C1	62816930	343381980	/nfs/dbraw/zinc/38/19/80/343381980.db2.gz	PVIDVRHXNHMCNG-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@@H]1CC(=O)N(CC=O)C1	62816931	343381985	/nfs/dbraw/zinc/38/19/85/343381985.db2.gz	JFUVODQFNPVPKH-ZCFIWIBFSA-N	0	0	141.170	0.054	10	30		ACEERN
C[C@@H]1CC(=O)N(CCC#N)C1	62816691	343381998	/nfs/dbraw/zinc/38/19/98/343381998.db2.gz	DHSXSIIUBBCJJF-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
C#CC[N@H+]1CCC[C@@](C)(C(=O)[O-])C1	62876477	343384266	/nfs/dbraw/zinc/38/42/66/343384266.db2.gz	OWPHYSJAEGEXLH-SNVBAGLBSA-N	0	0	181.235	0.806	10	30		ACEERN
C#CC[N@H+]1CC[C@](CC)(C(=O)[O-])C1	62937111	343385637	/nfs/dbraw/zinc/38/56/37/343385637.db2.gz	RRYKCQCGPHIACN-JTQLQIEISA-N	0	0	181.235	0.806	10	30		ACEERN
C#CC[N@H+]1CC[C@@](CC)(C(=O)[O-])C1	62937112	343385718	/nfs/dbraw/zinc/38/57/18/343385718.db2.gz	RRYKCQCGPHIACN-SNVBAGLBSA-N	0	0	181.235	0.806	10	30		ACEERN
Cc1ccc(C#CCO)cn1	62948282	343387098	/nfs/dbraw/zinc/38/70/98/343387098.db2.gz	BAULUPZFFMLSTD-UHFFFAOYSA-N	0	0	147.177	0.734	10	30		ACEERN
Cc1cccn(CC=O)c1=O	62986121	343389138	/nfs/dbraw/zinc/38/91/38/343389138.db2.gz	UHEMQYMERONBHT-UHFFFAOYSA-N	0	0	151.165	0.356	10	30		ACEERN
Cc1cccn(C[C@@H]2CO2)c1=O	62986017	343389166	/nfs/dbraw/zinc/38/91/66/343389166.db2.gz	PXHURRFLJNYVBS-MRVPVSSYSA-N	0	0	165.192	0.556	10	30		ACEERN
Cc1cccn(C[C@H]2CO2)c1=O	62986018	343389336	/nfs/dbraw/zinc/38/93/36/343389336.db2.gz	PXHURRFLJNYVBS-QMMMGPOBSA-N	0	0	165.192	0.556	10	30		ACEERN
Cc1cccn(CCC=O)c1=O	62986120	343389463	/nfs/dbraw/zinc/38/94/63/343389463.db2.gz	YHBZJXIICFZUSD-UHFFFAOYSA-N	0	0	165.192	0.746	10	30		ACEERN
C#CC(=O)N[C@@H](CO)c1ccccc1	62999249	343396772	/nfs/dbraw/zinc/39/67/72/343396772.db2.gz	HZECNJDTBPNASL-JTQLQIEISA-N	0	0	189.214	0.469	10	30		ACEERN
C#CC(=O)N[C@H](CO)c1ccccc1	62999250	343396996	/nfs/dbraw/zinc/39/69/96/343396996.db2.gz	HZECNJDTBPNASL-SNVBAGLBSA-N	0	0	189.214	0.469	10	30		ACEERN
COc1ccnc(CC#N)n1	63046422	343397724	/nfs/dbraw/zinc/39/77/24/343397724.db2.gz	LALRKCVGVODSER-UHFFFAOYSA-N	0	0	149.153	0.551	10	30		ACEERN
Cc1cc(CC#N)ncn1	63046486	343397781	/nfs/dbraw/zinc/39/77/81/343397781.db2.gz	WBFMAJLAYCYVRO-UHFFFAOYSA-N	0	0	133.154	0.851	10	30		ACEERN
Cc1cc(CC#N)n2ncnc2n1	63046469	343397799	/nfs/dbraw/zinc/39/77/99/343397799.db2.gz	OIMZMHHRSZHAIN-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
Cc1cnc(=O)n(C[C@@H](C)C#N)c1	63049968	343398613	/nfs/dbraw/zinc/39/86/13/343398613.db2.gz	NMQFBWWCZJQJHZ-ZETCQYMHSA-N	0	0	177.207	0.711	10	30		ACEERN
Cc1cnc(=O)n(CC#N)c1	63049953	343398660	/nfs/dbraw/zinc/39/86/60/343398660.db2.gz	YHTQIDVIBSYZMF-UHFFFAOYSA-N	0	0	149.153	0.075	10	30		ACEERN
Cc1cnc(=O)n(C[C@H](C)C#N)c1	63049969	343398684	/nfs/dbraw/zinc/39/86/84/343398684.db2.gz	NMQFBWWCZJQJHZ-SSDOTTSWSA-N	0	0	177.207	0.711	10	30		ACEERN
Cc1cnc(=O)n(CCCC#N)c1	63049954	343398754	/nfs/dbraw/zinc/39/87/54/343398754.db2.gz	AWNDXKGCGRQNFP-UHFFFAOYSA-N	0	0	177.207	0.856	10	30		ACEERN
N#C[C@H](CO)c1ncnc2c1CCC2	63064331	343399026	/nfs/dbraw/zinc/39/90/26/343399026.db2.gz	KXMDGSXBESKQET-SSDOTTSWSA-N	0	0	189.218	0.565	10	30		ACEERN
N#C[C@@H](CO)C[C@H]1CCCO1	63064169	343399054	/nfs/dbraw/zinc/39/90/54/343399054.db2.gz	UPHYFXLBEXHOIE-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
CCn1ccnc1[C@H](C#N)CO	63064323	343399032	/nfs/dbraw/zinc/39/90/32/343399032.db2.gz	PTKGWLIBINTZGA-SSDOTTSWSA-N	0	0	165.196	0.502	10	30		ACEERN
N#C[C@H](CO)C[C@H]1CCCO1	63064167	343399041	/nfs/dbraw/zinc/39/90/41/343399041.db2.gz	UPHYFXLBEXHOIE-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
N#C[C@H](CO)C[C@@H]1CCCO1	63064168	343399061	/nfs/dbraw/zinc/39/90/61/343399061.db2.gz	UPHYFXLBEXHOIE-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
COCCC[C@H](C#N)CO	63064053	343399067	/nfs/dbraw/zinc/39/90/67/343399067.db2.gz	ZOEQYMKTYVBABH-SSDOTTSWSA-N	0	0	143.186	0.545	10	30		ACEERN
CCc1cc([C@@H](C#N)CO)ncn1	63064354	343399070	/nfs/dbraw/zinc/39/90/70/343399070.db2.gz	YRFORULQTUJTML-ZETCQYMHSA-N	0	0	177.207	0.638	10	30		ACEERN
C#CC(=O)Nc1ccc(N)cc1	63063505	343399078	/nfs/dbraw/zinc/39/90/78/343399078.db2.gz	RBBWFFCSQZAHNY-UHFFFAOYSA-N	0	0	160.176	0.841	10	30		ACEERN
Cc1ccnc([C@H](C#N)CO)n1	63064365	343399092	/nfs/dbraw/zinc/39/90/92/343399092.db2.gz	PGIAVZFGUBJHGP-SSDOTTSWSA-N	0	0	163.180	0.385	10	30		ACEERN
COCC[C@H](C#N)CO	63064107	343399113	/nfs/dbraw/zinc/39/91/13/343399113.db2.gz	RELDLMROABVXCZ-ZCFIWIBFSA-N	0	0	129.159	0.155	10	30		ACEERN
Cc1cnc([C@@H](C#N)CO)nc1	63064372	343399115	/nfs/dbraw/zinc/39/91/15/343399115.db2.gz	GPRIYGPVKHWKIY-ZETCQYMHSA-N	0	0	163.180	0.385	10	30		ACEERN
N#C[C@@H](CO)c1cccnn1	63064346	343399119	/nfs/dbraw/zinc/39/91/19/343399119.db2.gz	UCQCRZBFZXECFL-LURJTMIESA-N	0	0	149.153	0.076	10	30		ACEERN
N#C[C@@H](CO)c1nccs1	63064406	343399132	/nfs/dbraw/zinc/39/91/32/343399132.db2.gz	IZVGWOYDGGBKQP-YFKPBYRVSA-N	0	0	154.194	0.743	10	30		ACEERN
Cc1nccc([C@@H](C#N)CO)n1	63064342	343399154	/nfs/dbraw/zinc/39/91/54/343399154.db2.gz	LVDCKGFFHAFFRU-ZETCQYMHSA-N	0	0	163.180	0.385	10	30		ACEERN
N#C[C@H](CO)c1cccnn1	63064345	343399158	/nfs/dbraw/zinc/39/91/58/343399158.db2.gz	UCQCRZBFZXECFL-ZCFIWIBFSA-N	0	0	149.153	0.076	10	30		ACEERN
Cc1cnc(C)c([C@@H](C#N)CO)n1	63064304	343399161	/nfs/dbraw/zinc/39/91/61/343399161.db2.gz	OOOVMUKAXBOOJO-QMMMGPOBSA-N	0	0	177.207	0.693	10	30		ACEERN
Cc1ccnc([C@@H](C#N)CO)n1	63064366	343399177	/nfs/dbraw/zinc/39/91/77/343399177.db2.gz	PGIAVZFGUBJHGP-ZETCQYMHSA-N	0	0	163.180	0.385	10	30		ACEERN
N#C[C@@H](CO)c1ncccn1	63064398	343399178	/nfs/dbraw/zinc/39/91/78/343399178.db2.gz	TZVRLQOZJNXDQM-LURJTMIESA-N	0	0	149.153	0.076	10	30		ACEERN
N#C[C@@H](CO)c1ccncn1	63064362	343399182	/nfs/dbraw/zinc/39/91/82/343399182.db2.gz	SCSQLAJCANROGF-LURJTMIESA-N	0	0	149.153	0.076	10	30		ACEERN
Cc1nccc([C@H](C#N)CO)n1	63064341	343399190	/nfs/dbraw/zinc/39/91/90/343399190.db2.gz	LVDCKGFFHAFFRU-SSDOTTSWSA-N	0	0	163.180	0.385	10	30		ACEERN
COCC[C@@H](C#N)CO	63064108	343399194	/nfs/dbraw/zinc/39/91/94/343399194.db2.gz	RELDLMROABVXCZ-LURJTMIESA-N	0	0	129.159	0.155	10	30		ACEERN
Cn1ccnc1[C@H](C#N)CO	63064321	343399204	/nfs/dbraw/zinc/39/92/04/343399204.db2.gz	PGAZVMIAVFQPNI-ZCFIWIBFSA-N	0	0	151.169	0.020	10	30		ACEERN
CCn1ccnc1[C@@H](C#N)CO	63064324	343399208	/nfs/dbraw/zinc/39/92/08/343399208.db2.gz	PTKGWLIBINTZGA-ZETCQYMHSA-N	0	0	165.196	0.502	10	30		ACEERN
N#C[C@H](CO)c1nccs1	63064405	343399212	/nfs/dbraw/zinc/39/92/12/343399212.db2.gz	IZVGWOYDGGBKQP-RXMQYKEDSA-N	0	0	154.194	0.743	10	30		ACEERN
COc1ccnc([C@@H](C#N)CO)n1	63064402	343399235	/nfs/dbraw/zinc/39/92/35/343399235.db2.gz	PPFTXAOPIDBTQW-LURJTMIESA-N	0	0	179.179	0.085	10	30		ACEERN
N#C[C@H](CO)c1ncccn1	63064397	343399240	/nfs/dbraw/zinc/39/92/40/343399240.db2.gz	TZVRLQOZJNXDQM-ZCFIWIBFSA-N	0	0	149.153	0.076	10	30		ACEERN
COc1ccnc([C@H](C#N)CO)n1	63064401	343399250	/nfs/dbraw/zinc/39/92/50/343399250.db2.gz	PPFTXAOPIDBTQW-ZCFIWIBFSA-N	0	0	179.179	0.085	10	30		ACEERN
CCc1cc([C@H](C#N)CO)ncn1	63064353	343399292	/nfs/dbraw/zinc/39/92/92/343399292.db2.gz	YRFORULQTUJTML-SSDOTTSWSA-N	0	0	177.207	0.638	10	30		ACEERN
N#C[C@@H](CO)C[C@@H]1CCCO1	63064170	343399295	/nfs/dbraw/zinc/39/92/95/343399295.db2.gz	UPHYFXLBEXHOIE-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
Cc1cnc(C)c([C@H](C#N)CO)n1	63064303	343399297	/nfs/dbraw/zinc/39/92/97/343399297.db2.gz	OOOVMUKAXBOOJO-MRVPVSSYSA-N	0	0	177.207	0.693	10	30		ACEERN
COCCC[C@@H](C#N)CO	63064054	343399300	/nfs/dbraw/zinc/39/93/00/343399300.db2.gz	ZOEQYMKTYVBABH-ZETCQYMHSA-N	0	0	143.186	0.545	10	30		ACEERN
Cc1cnc([C@H](C#N)CO)nc1	63064371	343399306	/nfs/dbraw/zinc/39/93/06/343399306.db2.gz	GPRIYGPVKHWKIY-SSDOTTSWSA-N	0	0	163.180	0.385	10	30		ACEERN
CC1(C)CCCN1C[C@@H](N)C#N	63072531	343400314	/nfs/dbraw/zinc/40/03/14/343400314.db2.gz	QULQJVUAMVCZHA-QMMMGPOBSA-N	0	0	167.256	0.712	10	30		ACEERN
CC1(C)CCCN1C[C@H](N)C#N	63072530	343400323	/nfs/dbraw/zinc/40/03/23/343400323.db2.gz	QULQJVUAMVCZHA-MRVPVSSYSA-N	0	0	167.256	0.712	10	30		ACEERN
CN[C@@H](C#N)CN1CCCC1(C)C	63072533	343400880	/nfs/dbraw/zinc/40/08/80/343400880.db2.gz	KMFYOTHIXABTPJ-VIFPVBQESA-N	0	0	181.283	0.972	10	30		ACEERN
C#CC[C@](C)(O)COC	63076777	343400961	/nfs/dbraw/zinc/40/09/61/343400961.db2.gz	SIXDULNCOAJNMF-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C#CC[C@@](C)(O)COC	63076776	343400983	/nfs/dbraw/zinc/40/09/83/343400983.db2.gz	SIXDULNCOAJNMF-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
CC1(C)CCCN1C(=O)C/C(N)=N/O	63074605	343401090	/nfs/dbraw/zinc/40/10/90/343401090.db2.gz	PLFJUWXDURSHMN-UHFFFAOYSA-N	0	0	199.254	0.524	10	30		ACEERN
CN[C@H](C#N)CN1CCCC1(C)C	63072532	343401127	/nfs/dbraw/zinc/40/11/27/343401127.db2.gz	KMFYOTHIXABTPJ-SECBINFHSA-N	0	0	181.283	0.972	10	30		ACEERN
C[C@H](CC#N)N(C)C(N)=O	63092155	343401394	/nfs/dbraw/zinc/40/13/94/343401394.db2.gz	XZCQGVMQFZJJSW-RXMQYKEDSA-N	0	0	141.174	0.299	10	30		ACEERN
C[C@@H](CC#N)N(C)C(N)=S	63092149	343401424	/nfs/dbraw/zinc/40/14/24/343401424.db2.gz	ZUKBDMVBRUELEP-YFKPBYRVSA-N	0	0	157.242	0.464	10	30		ACEERN
C[C@@H](CC#N)N(C)c1ncc(N)cn1	63086735	343401437	/nfs/dbraw/zinc/40/14/37/343401437.db2.gz	BDHBZPLPPKEOMC-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
C[C@@H](CC#N)N(C)C(N)=O	63092153	343401501	/nfs/dbraw/zinc/40/15/01/343401501.db2.gz	XZCQGVMQFZJJSW-YFKPBYRVSA-N	0	0	141.174	0.299	10	30		ACEERN
C#CCN(C)[C@@H](C)CC#N	63087711	343401575	/nfs/dbraw/zinc/40/15/75/343401575.db2.gz	VEBRBIIRERTXSN-QMMMGPOBSA-N	0	0	136.198	0.854	10	30		ACEERN
C[C@H](CC#N)N(C)C(N)=S	63092151	343401580	/nfs/dbraw/zinc/40/15/80/343401580.db2.gz	ZUKBDMVBRUELEP-RXMQYKEDSA-N	0	0	157.242	0.464	10	30		ACEERN
C#CCN(C)[C@H](C)CC#N	63087712	343401603	/nfs/dbraw/zinc/40/16/03/343401603.db2.gz	VEBRBIIRERTXSN-MRVPVSSYSA-N	0	0	136.198	0.854	10	30		ACEERN
C[C@H](CC#N)N(C)c1ncc(N)cn1	63086736	343401614	/nfs/dbraw/zinc/40/16/14/343401614.db2.gz	BDHBZPLPPKEOMC-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@@H]1CCOC1=O	63095434	343402230	/nfs/dbraw/zinc/40/22/30/343402230.db2.gz	PGLCTXWVLKKIEF-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H](CC#N)N(C)[C@@H]1CCOC1=O	63095436	343402505	/nfs/dbraw/zinc/40/25/05/343402505.db2.gz	PGLCTXWVLKKIEF-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
N/C(=N/O)NCCC(F)(F)F	63102984	343402554	/nfs/dbraw/zinc/40/25/54/343402554.db2.gz	CYWPLCUXBMNXDY-UHFFFAOYSA-N	0	0	171.122	0.232	10	30		ACEERN
C#CC(=O)NCCc1ccc(N)cc1	63129832	343402868	/nfs/dbraw/zinc/40/28/68/343402868.db2.gz	RNYPUNDEOUZUNU-UHFFFAOYSA-N	0	0	188.230	0.561	10	30		ACEERN
N/C(=N\O)NCc1ccsc1	63151999	343403007	/nfs/dbraw/zinc/40/30/07/343403007.db2.gz	YYSUZBIJTZUFOR-UHFFFAOYSA-N	0	0	171.225	0.542	10	30		ACEERN
C#CC(=O)Nc1ccc(F)c(N)c1	63202452	343406262	/nfs/dbraw/zinc/40/62/62/343406262.db2.gz	VCIAVBKTAJBJFJ-UHFFFAOYSA-N	0	0	178.166	0.980	10	30		ACEERN
C#CC(=O)Nc1cc(F)ccc1N	63202107	343406283	/nfs/dbraw/zinc/40/62/83/343406283.db2.gz	KGVOCNXFFWCZMN-UHFFFAOYSA-N	0	0	178.166	0.980	10	30		ACEERN
NC(=O)c1ccc(/C=N/O)cc1	63229057	343406600	/nfs/dbraw/zinc/40/66/00/343406600.db2.gz	AAGPBCAQAYYUIR-BJMVGYQFSA-N	0	0	164.164	0.594	10	30		ACEERN
C[C@H](O)C1(C#N)CC1	66351395	343410448	/nfs/dbraw/zinc/41/04/48/343410448.db2.gz	RACBPSIVJPBIOF-YFKPBYRVSA-N	0	0	111.144	0.671	10	30		ACEERN
C#C[C@H](CC)NC1=NCCO1	68151851	343411118	/nfs/dbraw/zinc/41/11/18/343411118.db2.gz	LBTAMZWVHOORAK-SSDOTTSWSA-N	0	0	152.197	0.374	10	30		ACEERN
C#C[C@@H](CC)NC1=NCCO1	68151853	343411152	/nfs/dbraw/zinc/41/11/52/343411152.db2.gz	LBTAMZWVHOORAK-ZETCQYMHSA-N	0	0	152.197	0.374	10	30		ACEERN
C[C@@H](CC#N)n1cc(N)cn1	67800360	343411204	/nfs/dbraw/zinc/41/12/04/343411204.db2.gz	IMQVQCSXJXQJMY-LURJTMIESA-N	0	0	150.185	0.940	10	30		ACEERN
C[C@H](CC#N)n1cc(N)cn1	67800362	343411232	/nfs/dbraw/zinc/41/12/32/343411232.db2.gz	IMQVQCSXJXQJMY-ZCFIWIBFSA-N	0	0	150.185	0.940	10	30		ACEERN
N#Cc1ncn(CC(=O)C2CC2)n1	68890652	343412841	/nfs/dbraw/zinc/41/28/41/343412841.db2.gz	MYIUOMGVBXIJHT-UHFFFAOYSA-N	0	0	176.179	0.129	10	30		ACEERN
CN(C)C[C@](N)(C#N)C1CC1	68898800	343413762	/nfs/dbraw/zinc/41/37/62/343413762.db2.gz	WXTCJRSAYOGIFY-MRVPVSSYSA-N	0	0	153.229	0.179	10	30		ACEERN
N#C[C@@](N)(CN1CCCC1)C1CC1	68898234	343413791	/nfs/dbraw/zinc/41/37/91/343413791.db2.gz	NOLGNKKEIDYTDZ-SNVBAGLBSA-N	0	0	179.267	0.713	10	30		ACEERN
CN(C)C[C@@](N)(C#N)C1CC1	68898793	343413798	/nfs/dbraw/zinc/41/37/98/343413798.db2.gz	WXTCJRSAYOGIFY-QMMMGPOBSA-N	0	0	153.229	0.179	10	30		ACEERN
Cc1cnn(C[C@@](N)(C#N)C2CC2)c1	68904252	343414382	/nfs/dbraw/zinc/41/43/82/343414382.db2.gz	GLGIWCOJURDWBW-JTQLQIEISA-N	0	0	190.250	0.823	10	30		ACEERN
Cc1nccn1C[C@](N)(C#N)C1CC1	68903883	343414433	/nfs/dbraw/zinc/41/44/33/343414433.db2.gz	KMTLRZHTFJNLIW-SNVBAGLBSA-N	0	0	190.250	0.823	10	30		ACEERN
N#C[C@@](N)(Cn1ccnc1)C1CC1	68903805	343414420	/nfs/dbraw/zinc/41/44/20/343414420.db2.gz	ZDGHXESOAJGNRK-SECBINFHSA-N	0	0	176.223	0.514	10	30		ACEERN
N#C[C@](N)(Cn1cccn1)C1CC1	68904071	343414428	/nfs/dbraw/zinc/41/44/28/343414428.db2.gz	YUNASMRSWIFMIX-VIFPVBQESA-N	0	0	176.223	0.514	10	30		ACEERN
CSC[C@@](N)(C#N)C1CC1	68909833	343414446	/nfs/dbraw/zinc/41/44/46/343414446.db2.gz	LJGHRBXBUATWEI-ZETCQYMHSA-N	0	0	156.254	0.980	10	30		ACEERN
N#C[C@](N)(Cn1ccnc1)C1CC1	68903798	343414528	/nfs/dbraw/zinc/41/45/28/343414528.db2.gz	ZDGHXESOAJGNRK-VIFPVBQESA-N	0	0	176.223	0.514	10	30		ACEERN
N#C[C@@](N)(Cn1cccn1)C1CC1	68904075	343414537	/nfs/dbraw/zinc/41/45/37/343414537.db2.gz	YUNASMRSWIFMIX-SECBINFHSA-N	0	0	176.223	0.514	10	30		ACEERN
CSC[C@](N)(C#N)C1CC1	68909837	343414602	/nfs/dbraw/zinc/41/46/02/343414602.db2.gz	LJGHRBXBUATWEI-SSDOTTSWSA-N	0	0	156.254	0.980	10	30		ACEERN
COC[C@@](N)(C#N)C1CC1	68906578	343414621	/nfs/dbraw/zinc/41/46/21/343414621.db2.gz	LPYFADJKNYMKHL-ZETCQYMHSA-N	0	0	140.186	0.264	10	30		ACEERN
COC[C@](N)(C#N)C1CC1	68906582	343414648	/nfs/dbraw/zinc/41/46/48/343414648.db2.gz	LPYFADJKNYMKHL-SSDOTTSWSA-N	0	0	140.186	0.264	10	30		ACEERN
Cc1nccn1C[C@@](N)(C#N)C1CC1	68903876	343414661	/nfs/dbraw/zinc/41/46/61/343414661.db2.gz	KMTLRZHTFJNLIW-JTQLQIEISA-N	0	0	190.250	0.823	10	30		ACEERN
Cc1cnn(C[C@](N)(C#N)C2CC2)c1	68904259	343414720	/nfs/dbraw/zinc/41/47/20/343414720.db2.gz	GLGIWCOJURDWBW-SNVBAGLBSA-N	0	0	190.250	0.823	10	30		ACEERN
N#C[C@@]1(Cl)CCCS(=O)(=O)C1	68941003	343415538	/nfs/dbraw/zinc/41/55/38/343415538.db2.gz	XZNSRSRVLXMKAL-LURJTMIESA-N	0	0	193.655	0.696	10	30		ACEERN
N#C[C@@H]1CCCS(=O)(=O)C1	68939447	343415697	/nfs/dbraw/zinc/41/56/97/343415697.db2.gz	BHKPTSCODNIXKJ-LURJTMIESA-N	0	0	159.210	0.335	10	30		ACEERN
N#Cc1ncn(C2CCOCC2)n1	68958711	343418049	/nfs/dbraw/zinc/41/80/49/343418049.db2.gz	FXFPKBBHIYYVCD-UHFFFAOYSA-N	0	0	178.195	0.501	10	30		ACEERN
C#CCNc1ccc2[nH]c(=O)[nH]c2c1	68989656	343419625	/nfs/dbraw/zinc/41/96/25/343419625.db2.gz	COYIHJBNBODDPU-UHFFFAOYSA-N	0	0	187.202	0.901	10	30		ACEERN
C#CCNc1ccc(=O)n(C)c1	68991006	343420182	/nfs/dbraw/zinc/42/01/82/343420182.db2.gz	HXOPEKIGCHUNIF-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CSCCNC(=O)[C@H](C)C#N	69014628	343421093	/nfs/dbraw/zinc/42/10/93/343421093.db2.gz	DSIKTGFFWWVOOB-ZCFIWIBFSA-N	0	0	172.253	0.625	10	30		ACEERN
CSCCNC(=O)[C@@H](C)C#N	69014626	343421223	/nfs/dbraw/zinc/42/12/23/343421223.db2.gz	DSIKTGFFWWVOOB-LURJTMIESA-N	0	0	172.253	0.625	10	30		ACEERN
Cn1nccc1C#CCCO	69019723	343421455	/nfs/dbraw/zinc/42/14/55/343421455.db2.gz	IBMDBXXYQTTZJK-UHFFFAOYSA-N	0	0	150.181	0.154	10	30		ACEERN
Cn1nccc1CC=O	69021914	343421996	/nfs/dbraw/zinc/42/19/96/343421996.db2.gz	BPPVHNDMOZYGLW-UHFFFAOYSA-N	0	0	124.143	0.162	10	30		ACEERN
CCCn1nccc1C#CCO	69022248	343422096	/nfs/dbraw/zinc/42/20/96/343422096.db2.gz	CKZANTKSLNGWEL-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
Cn1ccnc1C#CCCO	69027366	343422333	/nfs/dbraw/zinc/42/23/33/343422333.db2.gz	OYNPCFKDZYABJX-UHFFFAOYSA-N	0	0	150.181	0.154	10	30		ACEERN
CCn1nccc1CC=O	69026741	343422523	/nfs/dbraw/zinc/42/25/23/343422523.db2.gz	IBJSKKQFZUUHJC-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
CCCn1ccnc1C#CCO	69030420	343423283	/nfs/dbraw/zinc/42/32/83/343423283.db2.gz	NEJXRJRQQYBLRF-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
CCn1ccnc1CC=O	69048531	343423497	/nfs/dbraw/zinc/42/34/97/343423497.db2.gz	PFSXVQFSBMYYRD-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
CCn1ccnc1C#CCO	69030410	343423512	/nfs/dbraw/zinc/42/35/12/343423512.db2.gz	DVFIGRNPCQMYAQ-UHFFFAOYSA-N	0	0	150.181	0.247	10	30		ACEERN
CC[C@H](C#N)NC(=O)CSC	69606165	343425814	/nfs/dbraw/zinc/42/58/14/343425814.db2.gz	RPTHEBGTMGBKIJ-ZCFIWIBFSA-N	0	0	172.253	0.768	10	30		ACEERN
C=CCSC[C@H](N)C(=O)OC	69562474	343425852	/nfs/dbraw/zinc/42/58/52/343425852.db2.gz	KNFQUVNZKOEHGU-LURJTMIESA-N	0	0	175.253	0.406	10	30		ACEERN
COCCN(CCC#N)[C@H]1CCOC1	69622616	343426861	/nfs/dbraw/zinc/42/68/61/343426861.db2.gz	AIIQCYNYJRGTFF-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
O=C[C@H]1CCCCN1[C@@H]1CCOC1	69624824	343426964	/nfs/dbraw/zinc/42/69/64/343426964.db2.gz	KGDCJTBSXHCIJL-NXEZZACHSA-N	0	0	183.251	0.829	10	30		ACEERN
O=C[C@@H]1CCCCN1[C@@H]1CCOC1	69624820	343427034	/nfs/dbraw/zinc/42/70/34/343427034.db2.gz	KGDCJTBSXHCIJL-VHSXEESVSA-N	0	0	183.251	0.829	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H]1CCOC1	69622589	343427092	/nfs/dbraw/zinc/42/70/92/343427092.db2.gz	CURFJRWRWUSRGG-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@H](C#N)N(C)[C@@H]1CCOC1	69622592	343427187	/nfs/dbraw/zinc/42/71/87/343427187.db2.gz	CURFJRWRWUSRGG-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
N#Cc1ncn([C@@H]2CCOC2)n1	69625231	343427520	/nfs/dbraw/zinc/42/75/20/343427520.db2.gz	OAUXIIGVIJEMPY-ZCFIWIBFSA-N	0	0	164.168	0.111	10	30		ACEERN
N#Cc1ncn([C@H]2CCOC2)n1	69625233	343427612	/nfs/dbraw/zinc/42/76/12/343427612.db2.gz	OAUXIIGVIJEMPY-LURJTMIESA-N	0	0	164.168	0.111	10	30		ACEERN
CSCC(=O)NC[C@@H](C)C#N	69630435	343428347	/nfs/dbraw/zinc/42/83/47/343428347.db2.gz	NMKRLDHXGFLMIV-LURJTMIESA-N	0	0	172.253	0.625	10	30		ACEERN
CCN(CCC#N)C[C@H](O)COC	69630231	343428365	/nfs/dbraw/zinc/42/83/65/343428365.db2.gz	RZJMKWBNHLAJIC-VIFPVBQESA-N	0	0	186.255	0.229	10	30		ACEERN
CSCC(=O)NC[C@H](C)C#N	69630433	343428745	/nfs/dbraw/zinc/42/87/45/343428745.db2.gz	NMKRLDHXGFLMIV-ZCFIWIBFSA-N	0	0	172.253	0.625	10	30		ACEERN
CCN(CCC#N)C[C@@H](O)COC	69630234	343428809	/nfs/dbraw/zinc/42/88/09/343428809.db2.gz	RZJMKWBNHLAJIC-SECBINFHSA-N	0	0	186.255	0.229	10	30		ACEERN
Cc1ccc(C(=O)NO)cc1N	69635473	343428880	/nfs/dbraw/zinc/42/88/80/343428880.db2.gz	IIYOCPBHEOMKJB-UHFFFAOYSA-N	0	0	166.180	0.696	10	30		ACEERN
Cc1cc(C(=O)NO)ccc1N	69635406	343428971	/nfs/dbraw/zinc/42/89/71/343428971.db2.gz	KRRRPIJTLMUMTC-UHFFFAOYSA-N	0	0	166.180	0.696	10	30		ACEERN
O=C(NO)[C@@H]1Cc2ccccc2N1	69635509	343429013	/nfs/dbraw/zinc/42/90/13/343429013.db2.gz	QIOAQUAFLRZYAY-QMMMGPOBSA-N	0	0	178.191	0.529	10	30		ACEERN
Nc1ccc(C(=O)NO)cc1F	69635459	343429018	/nfs/dbraw/zinc/42/90/18/343429018.db2.gz	SQUWBPPLBLLDBW-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
Cc1nc(N)sc1C(=O)NO	69635395	343429101	/nfs/dbraw/zinc/42/91/01/343429101.db2.gz	YACRWJFLVSIXOZ-UHFFFAOYSA-N	0	0	173.197	0.153	10	30		ACEERN
Nc1ccc(CC(=O)NO)cc1	69635472	343429232	/nfs/dbraw/zinc/42/92/32/343429232.db2.gz	UXKQXDIMJQRCRX-UHFFFAOYSA-N	0	0	166.180	0.317	10	30		ACEERN
O=C(CNc1ccccc1)NO	69635382	343429326	/nfs/dbraw/zinc/42/93/26/343429326.db2.gz	XAKNTJATDGXKFC-UHFFFAOYSA-N	0	0	166.180	0.604	10	30		ACEERN
O=C(NO)c1ccc2c(c1)CCN2	69635498	343429367	/nfs/dbraw/zinc/42/93/67/343429367.db2.gz	NPFXGTMHXWKZIC-UHFFFAOYSA-N	0	0	178.191	0.774	10	30		ACEERN
C#CCC[C@H](O)c1ccncn1	69638541	343430195	/nfs/dbraw/zinc/43/01/95/343430195.db2.gz	ZNKZUNCFFYRTJN-VIFPVBQESA-N	0	0	162.192	0.923	10	30		ACEERN
C#CCC[C@@H](O)c1ccncn1	69638544	343430226	/nfs/dbraw/zinc/43/02/26/343430226.db2.gz	ZNKZUNCFFYRTJN-SECBINFHSA-N	0	0	162.192	0.923	10	30		ACEERN
C=C=CC(=O)c1ccncn1	69638951	343430912	/nfs/dbraw/zinc/43/09/12/343430912.db2.gz	QTXFUCXTKXIYSF-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
C#CC(C)(C)NCc1nccn1C	69678456	343432220	/nfs/dbraw/zinc/43/22/20/343432220.db2.gz	MVMPWUKQRFKWMO-UHFFFAOYSA-N	0	0	177.251	0.922	10	30		ACEERN
C#CC(C)(C)NCc1ncc[nH]1	69678497	343432255	/nfs/dbraw/zinc/43/22/55/343432255.db2.gz	KUCUPWMNPQRVPD-UHFFFAOYSA-N	0	0	163.224	0.911	10	30		ACEERN
C#CC(C)(C)NCc1ccncn1	69679153	343432270	/nfs/dbraw/zinc/43/22/70/343432270.db2.gz	XVSABYRVRLRYOC-UHFFFAOYSA-N	0	0	175.235	0.978	10	30		ACEERN
C#CC(C)(C)NC(=O)c1n[nH]cc1N	69678148	343432370	/nfs/dbraw/zinc/43/23/70/343432370.db2.gz	PRMJBPSDUKEFKP-UHFFFAOYSA-N	0	0	192.222	0.134	10	30		ACEERN
C#CC(C)(C)NCc1cn(C)nn1	69678376	343432419	/nfs/dbraw/zinc/43/24/19/343432419.db2.gz	CHUACAGMXNBGAZ-UHFFFAOYSA-N	0	0	178.239	0.317	10	30		ACEERN
C#CC(C)(C)NC(=O)NC1CC1	69680587	343432607	/nfs/dbraw/zinc/43/26/07/343432607.db2.gz	LQYPZHHOHPKREU-UHFFFAOYSA-N	0	0	166.224	0.860	10	30		ACEERN
C#CC(C)(C)NC(=O)CSC	69680331	343432651	/nfs/dbraw/zinc/43/26/51/343432651.db2.gz	AQZTUTNTSLRONJ-UHFFFAOYSA-N	0	0	171.265	0.877	10	30		ACEERN
C#CC(C)(C)NC(=O)c1ccon1	69679974	343432678	/nfs/dbraw/zinc/43/26/78/343432678.db2.gz	HQBUGPBYGOKHSM-UHFFFAOYSA-N	0	0	178.191	0.816	10	30		ACEERN
C#CC(C)(C)NCc1cc[nH]n1	69680212	343432751	/nfs/dbraw/zinc/43/27/51/343432751.db2.gz	ODCBEEVSQIEHJR-UHFFFAOYSA-N	0	0	163.224	0.911	10	30		ACEERN
C#CC(C)(C)NCc1cnccn1	69679586	343432792	/nfs/dbraw/zinc/43/27/92/343432792.db2.gz	UCNVGUQEPVYOEA-UHFFFAOYSA-N	0	0	175.235	0.978	10	30		ACEERN
C#CC(=O)NC(C)(C)C#C	69679694	343432795	/nfs/dbraw/zinc/43/27/95/343432795.db2.gz	JDJIOBVMPQMZLW-UHFFFAOYSA-N	0	0	135.166	0.148	10	30		ACEERN
C#CC(C)(C)Nc1nccn(C)c1=O	69682086	343433132	/nfs/dbraw/zinc/43/31/32/343433132.db2.gz	UHKZTNDQBUKBHI-UHFFFAOYSA-N	0	0	191.234	0.604	10	30		ACEERN
C#CC(C)(C)NC#N	69681585	343433145	/nfs/dbraw/zinc/43/31/45/343433145.db2.gz	MZBSWDPFXMUNOL-UHFFFAOYSA-N	0	0	108.144	0.469	10	30		ACEERN
C#CC(C)(C)N[C@H](C)C#N	69681070	343433148	/nfs/dbraw/zinc/43/31/48/343433148.db2.gz	SWNQJXPMPRMACC-SSDOTTSWSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC(C)(C)NS(=O)(=O)C(C)C	69680630	343433171	/nfs/dbraw/zinc/43/31/71/343433171.db2.gz	JQWVZWIMOCXJKG-UHFFFAOYSA-N	0	0	189.280	0.726	10	30		ACEERN
C#CC(C)(C)N1CCC(=O)C1	69681927	343433180	/nfs/dbraw/zinc/43/31/80/343433180.db2.gz	ARZPEACRSIAYCH-UHFFFAOYSA-N	0	0	151.209	0.673	10	30		ACEERN
C#CC(C)(C)N1CCCS1(=O)=O	69680703	343433186	/nfs/dbraw/zinc/43/31/86/343433186.db2.gz	VSWASQJPPJNQND-UHFFFAOYSA-N	0	0	187.264	0.434	10	30		ACEERN
C#CC(C)(C)N1C(=O)CCCC1=O	69680810	343433198	/nfs/dbraw/zinc/43/31/98/343433198.db2.gz	JBKPVEBVCIWXDN-UHFFFAOYSA-N	0	0	179.219	0.937	10	30		ACEERN
C#CC(C)(C)N[C@@H](C)C#N	69681068	343433221	/nfs/dbraw/zinc/43/32/21/343433221.db2.gz	SWNQJXPMPRMACC-ZETCQYMHSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC(C)(C)N1CCCNC1=O	69680707	343433232	/nfs/dbraw/zinc/43/32/32/343433232.db2.gz	VNJYUWHQROOCSK-UHFFFAOYSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CC(C)(C)NCCC#N	69681403	343433272	/nfs/dbraw/zinc/43/32/72/343433272.db2.gz	NGKABPHCRIQDFM-UHFFFAOYSA-N	0	0	136.198	0.901	10	30		ACEERN
C#CC(C)(C)N1C(=O)CCC1=O	69680799	343433298	/nfs/dbraw/zinc/43/32/98/343433298.db2.gz	NSXBETMWUBPUTJ-UHFFFAOYSA-N	0	0	165.192	0.547	10	30		ACEERN
C#CC(C)(C)N1CCNC1=O	69680717	343433317	/nfs/dbraw/zinc/43/33/17/343433317.db2.gz	TVORBDIQHWXCLP-UHFFFAOYSA-N	0	0	152.197	0.423	10	30		ACEERN
C#CC(C)(C)N1C(=O)C[C@@H](C)C1=O	69680767	343433328	/nfs/dbraw/zinc/43/33/28/343433328.db2.gz	XMIZFQKAACICFE-SSDOTTSWSA-N	0	0	179.219	0.793	10	30		ACEERN
C#CC(C)(C)N1C(=O)C=CC1=O	69680712	343433363	/nfs/dbraw/zinc/43/33/63/343433363.db2.gz	UUAYNMPUQGIPOY-UHFFFAOYSA-N	0	0	163.176	0.323	10	30		ACEERN
C#CC(C)(C)N1C(=O)C=C(C)C1=O	69680791	343433414	/nfs/dbraw/zinc/43/34/14/343433414.db2.gz	HXTMCUWSZJIGFN-UHFFFAOYSA-N	0	0	177.203	0.713	10	30		ACEERN
C#CC(C)(C)NCc1ncccn1	69681830	343433420	/nfs/dbraw/zinc/43/34/20/343433420.db2.gz	MSNLSAGZDXJJON-UHFFFAOYSA-N	0	0	175.235	0.978	10	30		ACEERN
C#CC(C)(C)N1CCC(=O)C1=O	69681923	343433444	/nfs/dbraw/zinc/43/34/44/343433444.db2.gz	CFOXETXJPVUIRL-UHFFFAOYSA-N	0	0	165.192	0.200	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1CSCN1	69682596	343433666	/nfs/dbraw/zinc/43/36/66/343433666.db2.gz	HMJGPEOMIPPHQP-ZETCQYMHSA-N	0	0	198.291	0.177	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](C)C#N	69682831	343433679	/nfs/dbraw/zinc/43/36/79/343433679.db2.gz	DPZBUBBBAXCYGU-ZETCQYMHSA-N	0	0	164.208	0.674	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](C)C#N	69682833	343433857	/nfs/dbraw/zinc/43/38/57/343433857.db2.gz	DPZBUBBBAXCYGU-SSDOTTSWSA-N	0	0	164.208	0.674	10	30		ACEERN
C#CC(C)(C)NC(=O)CC(C)=O	69682810	343433866	/nfs/dbraw/zinc/43/38/66/343433866.db2.gz	APPFLKKVXNLOQT-UHFFFAOYSA-N	0	0	167.208	0.494	10	30		ACEERN
C#CC(C)(C)NC(=O)c1c[nH]nc1N	69683078	343433899	/nfs/dbraw/zinc/43/38/99/343433899.db2.gz	TXKVYWWXNJHEHB-UHFFFAOYSA-N	0	0	192.222	0.134	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1CSCN1	69682598	343433910	/nfs/dbraw/zinc/43/39/10/343433910.db2.gz	HMJGPEOMIPPHQP-SSDOTTSWSA-N	0	0	198.291	0.177	10	30		ACEERN
C#CC(C)(C)Nc1nnnn1C	69682239	343433928	/nfs/dbraw/zinc/43/39/28/343433928.db2.gz	YJGFPZHNTSRSOF-UHFFFAOYSA-N	0	0	165.200	0.034	10	30		ACEERN
C#CC(C)(C)NC(=O)n1ccnc1	69682441	343433952	/nfs/dbraw/zinc/43/39/52/343433952.db2.gz	FNKIXESBDIRYGG-UHFFFAOYSA-N	0	0	177.207	0.853	10	30		ACEERN
CC(C)[C@@H](C)C(=O)NO	69687264	343434558	/nfs/dbraw/zinc/43/45/58/343434558.db2.gz	YXOZSTRHLBEUAC-RXMQYKEDSA-N	0	0	131.175	0.784	10	30		ACEERN
CC(C)[C@H](C)C(=O)NO	69687267	343434662	/nfs/dbraw/zinc/43/46/62/343434662.db2.gz	YXOZSTRHLBEUAC-YFKPBYRVSA-N	0	0	131.175	0.784	10	30		ACEERN
CS(=O)(=O)CC(=O)C1=CCCC1	69693212	343435960	/nfs/dbraw/zinc/43/59/60/343435960.db2.gz	SGTORXSDBGHVBG-UHFFFAOYSA-N	0	0	188.248	0.710	10	30		ACEERN
CC[C@@H]1C[C@](N)(C#N)CCO1	69892682	343451368	/nfs/dbraw/zinc/45/13/68/343451368.db2.gz	JHWSBTCEVHGHLY-SFYZADRCSA-N	0	0	154.213	0.796	10	30		ACEERN
COC[C@H](C)O[C@H](C)C#N	69736200	343438824	/nfs/dbraw/zinc/43/88/24/343438824.db2.gz	KVZDBKHPKRNOAZ-RQJHMYQMSA-N	0	0	143.186	0.950	10	30		ACEERN
COC[C@@H](C)O[C@H](C)C#N	69736201	343438870	/nfs/dbraw/zinc/43/88/70/343438870.db2.gz	KVZDBKHPKRNOAZ-RNFRBKRXSA-N	0	0	143.186	0.950	10	30		ACEERN
COC[C@H](C)O[C@@H](C)C#N	69736198	343438971	/nfs/dbraw/zinc/43/89/71/343438971.db2.gz	KVZDBKHPKRNOAZ-BQBZGAKWSA-N	0	0	143.186	0.950	10	30		ACEERN
COC[C@@H](C)O[C@@H](C)C#N	69736199	343439143	/nfs/dbraw/zinc/43/91/43/343439143.db2.gz	KVZDBKHPKRNOAZ-NKWVEPMBSA-N	0	0	143.186	0.950	10	30		ACEERN
Cc1cn([C@H](C)C#N)nc1N	69760379	343439408	/nfs/dbraw/zinc/43/94/08/343439408.db2.gz	OUSAORCHDNXOHS-ZCFIWIBFSA-N	0	0	150.185	0.858	10	30		ACEERN
Cc1cn([C@@H](C)C#N)nc1N	69760378	343439457	/nfs/dbraw/zinc/43/94/57/343439457.db2.gz	OUSAORCHDNXOHS-LURJTMIESA-N	0	0	150.185	0.858	10	30		ACEERN
Cc1cn(CC=O)nc1[N+](=O)[O-]	69760479	343439538	/nfs/dbraw/zinc/43/95/38/343439538.db2.gz	COPJDSASIKSLQO-UHFFFAOYSA-N	0	0	169.140	0.299	10	30		ACEERN
C#CC(=O)N(C)Cc1cn[nH]c1	69763202	343439858	/nfs/dbraw/zinc/43/98/58/343439858.db2.gz	UYMUIINBXKNCGZ-UHFFFAOYSA-N	0	0	163.180	0.001	10	30		ACEERN
CC[C@H]1C[C@](N)(C#N)CCO1	69892684	343451441	/nfs/dbraw/zinc/45/14/41/343451441.db2.gz	JHWSBTCEVHGHLY-YUMQZZPRSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@H]1CSCCN1C/C(N)=N/O	69761017	343439875	/nfs/dbraw/zinc/43/98/75/343439875.db2.gz	APXUYZYQQORAJO-LURJTMIESA-N	0	0	189.284	0.170	10	30		ACEERN
C[C@@H]1CSCCN1C/C(N)=N/O	69761016	343440062	/nfs/dbraw/zinc/44/00/62/343440062.db2.gz	APXUYZYQQORAJO-ZCFIWIBFSA-N	0	0	189.284	0.170	10	30		ACEERN
C=CCNc1cc(N)ccc1C(N)=O	69764515	343440481	/nfs/dbraw/zinc/44/04/81/343440481.db2.gz	QEDLYKMYROAQEW-UHFFFAOYSA-N	0	0	191.234	0.966	10	30		ACEERN
CN(/C(N)=N/O)c1cccnc1	69764271	343440566	/nfs/dbraw/zinc/44/05/66/343440566.db2.gz	LMHWUQUKXRIBOI-UHFFFAOYSA-N	0	0	166.184	0.222	10	30		ACEERN
C#CCCN[C@H](C)C#N	69769541	343440862	/nfs/dbraw/zinc/44/08/62/343440862.db2.gz	CZTULYAOBUZMKR-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCCNC#N	69769839	343440888	/nfs/dbraw/zinc/44/08/88/343440888.db2.gz	FDXMCWYBZGGFIB-UHFFFAOYSA-N	0	0	94.117	0.080	10	30		ACEERN
C#CCCN[C@@H](C)C#N	69769538	343440895	/nfs/dbraw/zinc/44/08/95/343440895.db2.gz	CZTULYAOBUZMKR-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CCCNC(=O)C=C	69770011	343440899	/nfs/dbraw/zinc/44/08/99/343440899.db2.gz	QGDOJCDXGDMOLD-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
C#CCCNCC#N	69769705	343440908	/nfs/dbraw/zinc/44/09/08/343440908.db2.gz	LEFZEUJWZRQDJV-UHFFFAOYSA-N	0	0	108.144	0.123	10	30		ACEERN
C#CCCNC(=O)n1ccnc1	69791037	343441175	/nfs/dbraw/zinc/44/11/75/343441175.db2.gz	VRBABMCNFSMFCM-UHFFFAOYSA-N	0	0	163.180	0.464	10	30		ACEERN
C#CCCNC(=O)c1cccnc1	69791818	343441176	/nfs/dbraw/zinc/44/11/76/343441176.db2.gz	HXVQSQMNFUBBHO-UHFFFAOYSA-N	0	0	174.203	0.835	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H]1C	69791826	343441182	/nfs/dbraw/zinc/44/11/82/343441182.db2.gz	XRNANASQGKXELM-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCCO1	69791943	343441186	/nfs/dbraw/zinc/44/11/86/343441186.db2.gz	TVSBVEDROLJQMI-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCCNC(=O)c1cn[nH]c1	69791753	343441188	/nfs/dbraw/zinc/44/11/88/343441188.db2.gz	SRAQPUAAALHKTG-UHFFFAOYSA-N	0	0	163.180	0.163	10	30		ACEERN
C#CCCNC(=O)c1ccccn1	69791851	343441201	/nfs/dbraw/zinc/44/12/01/343441201.db2.gz	XCTPDKAUWGKPKK-UHFFFAOYSA-N	0	0	174.203	0.835	10	30		ACEERN
C#CCCNC(=O)c1ncccc1O	69791416	343441203	/nfs/dbraw/zinc/44/12/03/343441203.db2.gz	ZZVRTWDOERAGFB-UHFFFAOYSA-N	0	0	190.202	0.540	10	30		ACEERN
C#CCCNC(=O)c1cnoc1C	69791855	343441210	/nfs/dbraw/zinc/44/12/10/343441210.db2.gz	NQCPNSBOXUDIEP-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C#CCCNC(=O)c1csc(N)n1	69791290	343441213	/nfs/dbraw/zinc/44/12/13/343441213.db2.gz	ASAVGBKEJRZLRU-UHFFFAOYSA-N	0	0	195.247	0.478	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@H]1C	69791822	343441217	/nfs/dbraw/zinc/44/12/17/343441217.db2.gz	XRNANASQGKXELM-SFYZADRCSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCCNC(=O)[C@H](C)C#N	69791387	343441219	/nfs/dbraw/zinc/44/12/19/343441219.db2.gz	MCWVTAPIQAZORT-SSDOTTSWSA-N	0	0	150.181	0.286	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H]1C	69791825	343441266	/nfs/dbraw/zinc/44/12/66/343441266.db2.gz	XRNANASQGKXELM-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCCNC(=O)c1ccncc1	69791936	343441274	/nfs/dbraw/zinc/44/12/74/343441274.db2.gz	RDUHTXDSGKHNAH-UHFFFAOYSA-N	0	0	174.203	0.835	10	30		ACEERN
C#CCCNC(=O)c1cc(C)on1	69791928	343441314	/nfs/dbraw/zinc/44/13/14/343441314.db2.gz	NXNALUWCFKDSTQ-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C#CCCNC(=O)CC#N	69791382	343441322	/nfs/dbraw/zinc/44/13/22/343441322.db2.gz	WNSZGOSWANEAJY-UHFFFAOYSA-N	0	0	136.154	0.040	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCCOC1	69791895	343441347	/nfs/dbraw/zinc/44/13/47/343441347.db2.gz	MGIYJHMDLBJQQD-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCCNc1cnccn1	69791014	343441358	/nfs/dbraw/zinc/44/13/58/343441358.db2.gz	JLZGSHBGOITRHW-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C#CCCNC(=O)c1cccn1C	69791984	343441612	/nfs/dbraw/zinc/44/16/12/343441612.db2.gz	YFIMGTKSAWHDNH-UHFFFAOYSA-N	0	0	176.219	0.778	10	30		ACEERN
C#CCCNC(=O)/C=C/C	69791979	343441617	/nfs/dbraw/zinc/44/16/17/343441617.db2.gz	SRZDSNNBAHTZTN-GQCTYLIASA-N	0	0	137.182	0.702	10	30		ACEERN
C#CCCNC(=O)NC1CC1	69792004	343441633	/nfs/dbraw/zinc/44/16/33/343441633.db2.gz	SIPCVEZVRPOCMM-UHFFFAOYSA-N	0	0	152.197	0.471	10	30		ACEERN
C#CCCN1CCCNC1=O	69792058	343441636	/nfs/dbraw/zinc/44/16/36/343441636.db2.gz	AHEMCSNSXQXHKT-UHFFFAOYSA-N	0	0	152.197	0.425	10	30		ACEERN
C#CCCN1C(=O)C(C)=C(C)C1=O	69792057	343441676	/nfs/dbraw/zinc/44/16/76/343441676.db2.gz	FFXADXDQFQIZJN-UHFFFAOYSA-N	0	0	177.203	0.715	10	30		ACEERN
C#CCCN1C(=O)CC(C)CC1=O	69792060	343441682	/nfs/dbraw/zinc/44/16/82/343441682.db2.gz	KAFJAKRYULRFPB-UHFFFAOYSA-N	0	0	179.219	0.795	10	30		ACEERN
C#CCCNC(=O)c1ccnn1C	69791990	343441845	/nfs/dbraw/zinc/44/18/45/343441845.db2.gz	BHHHSSSNKOTLKN-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
C#CCCN1CCNC1=O	69792059	343441863	/nfs/dbraw/zinc/44/18/63/343441863.db2.gz	WQZHMFBBLNVPDE-UHFFFAOYSA-N	0	0	138.170	0.035	10	30		ACEERN
C#CCCNC(=O)NC(C)C	69792006	343441921	/nfs/dbraw/zinc/44/19/21/343441921.db2.gz	SEOMWJNBGJKINW-UHFFFAOYSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CCCNC(=O)c1ccc[nH]1	69791985	343441948	/nfs/dbraw/zinc/44/19/48/343441948.db2.gz	HXDCUMIQHUFDNV-UHFFFAOYSA-N	0	0	162.192	0.768	10	30		ACEERN
C#CCNCc1nonc1C	69794423	343442094	/nfs/dbraw/zinc/44/20/94/343442094.db2.gz	SWYNEEZKEHOZIZ-UHFFFAOYSA-N	0	0	151.169	0.101	10	30		ACEERN
CC1(C)CCCN(C[C@@H](N)C#N)C1	69793805	343442109	/nfs/dbraw/zinc/44/21/09/343442109.db2.gz	WGSVMRNSCQGNOS-VIFPVBQESA-N	0	0	181.283	0.959	10	30		ACEERN
CC1(C)CCCN(C[C@H](N)C#N)C1	69793803	343442204	/nfs/dbraw/zinc/44/22/04/343442204.db2.gz	WGSVMRNSCQGNOS-SECBINFHSA-N	0	0	181.283	0.959	10	30		ACEERN
C#CC(C)(C)NCc1nonc1C	69795308	343442469	/nfs/dbraw/zinc/44/24/69/343442469.db2.gz	MGWURCCLOGDLPL-UHFFFAOYSA-N	0	0	179.223	0.879	10	30		ACEERN
C#CCc1cccnc1N	69841358	343444750	/nfs/dbraw/zinc/44/47/50/343444750.db2.gz	RAQSUTFMQFACNG-UHFFFAOYSA-N	0	0	132.166	0.840	10	30		ACEERN
CO[C@@H]1CCC[C@H](/C(N)=N/O)C1	69848381	343447270	/nfs/dbraw/zinc/44/72/70/343447270.db2.gz	URXBNLCECOIITH-NKWVEPMBSA-N	0	0	172.228	0.938	10	30		ACEERN
CO[C@H]1CCC[C@@H](/C(N)=N/O)C1	69848387	343447358	/nfs/dbraw/zinc/44/73/58/343447358.db2.gz	URXBNLCECOIITH-RQJHMYQMSA-N	0	0	172.228	0.938	10	30		ACEERN
CO[C@H]1CCC[C@H](/C(N)=N/O)C1	69848382	343447379	/nfs/dbraw/zinc/44/73/79/343447379.db2.gz	URXBNLCECOIITH-BQBZGAKWSA-N	0	0	172.228	0.938	10	30		ACEERN
O=C1C=CO[C@]2(CCOC2)C1	69852252	343449118	/nfs/dbraw/zinc/44/91/18/343449118.db2.gz	VRTSHAGLIWVKTR-MRVPVSSYSA-N	0	0	154.165	0.649	10	30		ACEERN
CC1(C)C[C@@](N)(C#N)CCO1	69892708	343451421	/nfs/dbraw/zinc/45/14/21/343451421.db2.gz	SLHJLZWPPXXOQM-MRVPVSSYSA-N	0	0	154.213	0.796	10	30		ACEERN
CC1(C)C[C@](N)(C#N)CCO1	69892706	343451438	/nfs/dbraw/zinc/45/14/38/343451438.db2.gz	SLHJLZWPPXXOQM-QMMMGPOBSA-N	0	0	154.213	0.796	10	30		ACEERN
CC[C@@H]1C[C@@](N)(C#N)CCO1	69892685	343451567	/nfs/dbraw/zinc/45/15/67/343451567.db2.gz	JHWSBTCEVHGHLY-HTQZYQBOSA-N	0	0	154.213	0.796	10	30		ACEERN
CC[C@H]1C[C@@](N)(C#N)CCO1	69892687	343451527	/nfs/dbraw/zinc/45/15/27/343451527.db2.gz	JHWSBTCEVHGHLY-JGVFFNPUSA-N	0	0	154.213	0.796	10	30		ACEERN
C#CCN[C@@]1(C#N)CCO[C@H](C)C1	69893663	343452101	/nfs/dbraw/zinc/45/21/01/343452101.db2.gz	SJFDPOMUIIFXSX-ZJUUUORDSA-N	0	0	178.235	0.670	10	30		ACEERN
CN[C@@]1(C#N)CCO[C@@H](C)C1	69892766	343452149	/nfs/dbraw/zinc/45/21/49/343452149.db2.gz	YEQIPGONWMARGU-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@]1(C#N)CCO[C@@H](C)C1	69892771	343452154	/nfs/dbraw/zinc/45/21/54/343452154.db2.gz	YEQIPGONWMARGU-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CC1(C)C[C@@](C#N)(NCCO)CCO1	69893772	343452213	/nfs/dbraw/zinc/45/22/13/343452213.db2.gz	GSUKCHIRCPYTDC-JTQLQIEISA-N	0	0	198.266	0.420	10	30		ACEERN
CC1(C)C[C@](C#N)(NCCO)CCO1	69893775	343452279	/nfs/dbraw/zinc/45/22/79/343452279.db2.gz	GSUKCHIRCPYTDC-SNVBAGLBSA-N	0	0	198.266	0.420	10	30		ACEERN
C#CCN[C@@]1(C#N)CCO[C@@H](C)C1	69893664	343452281	/nfs/dbraw/zinc/45/22/81/343452281.db2.gz	SJFDPOMUIIFXSX-UWVGGRQHSA-N	0	0	178.235	0.670	10	30		ACEERN
C#CCN[C@]1(C#N)CCO[C@@H](C)C1	69893666	343452291	/nfs/dbraw/zinc/45/22/91/343452291.db2.gz	SJFDPOMUIIFXSX-VHSXEESVSA-N	0	0	178.235	0.670	10	30		ACEERN
CN[C@]1(C#N)CCO[C@H](C)C1	69892768	343452293	/nfs/dbraw/zinc/45/22/93/343452293.db2.gz	YEQIPGONWMARGU-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCN[C@]1(C#N)CCO[C@H](C)C1	69893665	343452438	/nfs/dbraw/zinc/45/24/38/343452438.db2.gz	SJFDPOMUIIFXSX-NXEZZACHSA-N	0	0	178.235	0.670	10	30		ACEERN
CN[C@@]1(C#N)CCO[C@H](C)C1	69892763	343452476	/nfs/dbraw/zinc/45/24/76/343452476.db2.gz	YEQIPGONWMARGU-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CC[C@]1(O)CCO[C@@H](C)C1	69895496	343452756	/nfs/dbraw/zinc/45/27/56/343452756.db2.gz	YGSFKLRUSMEYIK-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@@]1(O)CCO[C@@H](C)C1	69895500	343452942	/nfs/dbraw/zinc/45/29/42/343452942.db2.gz	YGSFKLRUSMEYIK-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@]1(O)CCO[C@H](C)C1	69895494	343453041	/nfs/dbraw/zinc/45/30/41/343453041.db2.gz	YGSFKLRUSMEYIK-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
C#CC[C@@]1(O)CCO[C@H](C)C1	69895498	343453072	/nfs/dbraw/zinc/45/30/72/343453072.db2.gz	YGSFKLRUSMEYIK-RKDXNWHRSA-N	0	0	154.209	0.940	10	30		ACEERN
C[C@H]1C[C@@]2(CCO1)CO2	69900818	343454780	/nfs/dbraw/zinc/45/47/80/343454780.db2.gz	JYRSMJSEYCVYTG-BQBZGAKWSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@@H]1C[C@]2(CCO1)CO2	69900820	343454803	/nfs/dbraw/zinc/45/48/03/343454803.db2.gz	JYRSMJSEYCVYTG-RNFRBKRXSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@H]1C[C@]2(CCO1)CO2	69900825	343455072	/nfs/dbraw/zinc/45/50/72/343455072.db2.gz	JYRSMJSEYCVYTG-NKWVEPMBSA-N	0	0	128.171	0.954	10	30		ACEERN
COC[C@@H](C)n1cnc(C#N)n1	69906403	343455318	/nfs/dbraw/zinc/45/53/18/343455318.db2.gz	NMXFWYNIXFLFDO-ZCFIWIBFSA-N	0	0	166.184	0.357	10	30		ACEERN
COC[C@H](C)n1cnc(C#N)n1	69906402	343455455	/nfs/dbraw/zinc/45/54/55/343455455.db2.gz	NMXFWYNIXFLFDO-LURJTMIESA-N	0	0	166.184	0.357	10	30		ACEERN
C=C(C[N@H+]1C[C@H](C)OC[C@H]1C)C(=O)[O-]	69907590	343455861	/nfs/dbraw/zinc/45/58/61/343455861.db2.gz	ROQNXOCMZMGLEJ-BDAKNGLRSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](C)OC[C@H]1C)C(=O)[O-]	69907589	343455903	/nfs/dbraw/zinc/45/59/03/343455903.db2.gz	ROQNXOCMZMGLEJ-RKDXNWHRSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C[N@H+]1C[C@H](C)O[C@H](C)C1)C(=O)[O-]	69907457	343456074	/nfs/dbraw/zinc/45/60/74/343456074.db2.gz	KIZHCVUYCWJIDS-DTORHVGOSA-N	0	0	199.250	0.736	10	30		ACEERN
Nc1cc(CC=O)ccn1	69942076	343458141	/nfs/dbraw/zinc/45/81/41/343458141.db2.gz	FGBATJVNDGGABK-UHFFFAOYSA-N	0	0	136.154	0.405	10	30		ACEERN
Nc1ncccc1CC=O	69943997	343459115	/nfs/dbraw/zinc/45/91/15/343459115.db2.gz	ZMANGCAVDYDQEM-UHFFFAOYSA-N	0	0	136.154	0.405	10	30		ACEERN
CN(CCC#N)c1nncs1	69965406	343460932	/nfs/dbraw/zinc/46/09/32/343460932.db2.gz	WKLITMSMBAJOCF-UHFFFAOYSA-N	0	0	168.225	0.888	10	30		ACEERN
C#CCNc1nncs1	69966620	343461509	/nfs/dbraw/zinc/46/15/09/343461509.db2.gz	VOGYBOHZVUMTIP-UHFFFAOYSA-N	0	0	139.183	0.583	10	30		ACEERN
C#CCCNc1nncs1	69967061	343461618	/nfs/dbraw/zinc/46/16/18/343461618.db2.gz	FPIGKUYVIXVBFL-UHFFFAOYSA-N	0	0	153.210	0.973	10	30		ACEERN
O=C[C@@H]1CCCN(c2nncs2)C1	69968370	343461826	/nfs/dbraw/zinc/46/18/26/343461826.db2.gz	DBFXGEGNWUXTGV-SSDOTTSWSA-N	0	0	197.263	0.953	10	30		ACEERN
O=C[C@H]1CCCN(c2nncs2)C1	69968368	343462109	/nfs/dbraw/zinc/46/21/09/343462109.db2.gz	DBFXGEGNWUXTGV-ZETCQYMHSA-N	0	0	197.263	0.953	10	30		ACEERN
O=CC1CCN(c2nncs2)CC1	69968365	343462149	/nfs/dbraw/zinc/46/21/49/343462149.db2.gz	ZMGMIVDQDRWDFC-UHFFFAOYSA-N	0	0	197.263	0.953	10	30		ACEERN
C#CCC[C@@H]1CCC(=O)NC1=O	69974941	343463392	/nfs/dbraw/zinc/46/33/92/343463392.db2.gz	OMUGIEJQQRKYAI-SSDOTTSWSA-N	0	0	165.192	0.453	10	30		ACEERN
C=C[C@@H](C)[C@H]1CCC(=O)NC1=O	69974823	343463417	/nfs/dbraw/zinc/46/34/17/343463417.db2.gz	MSMHFBQKXITQJI-RNFRBKRXSA-N	0	0	167.208	0.861	10	30		ACEERN
C#CCC[C@H]1CCC(=O)NC1=O	69974943	343463428	/nfs/dbraw/zinc/46/34/28/343463428.db2.gz	OMUGIEJQQRKYAI-ZETCQYMHSA-N	0	0	165.192	0.453	10	30		ACEERN
CC#CC[C@@H]1CCC(=O)NC1=O	69975000	343463443	/nfs/dbraw/zinc/46/34/43/343463443.db2.gz	PPOPXDXDWOZAHX-SSDOTTSWSA-N	0	0	165.192	0.453	10	30		ACEERN
C=C[C@H](C)[C@H]1CCC(=O)NC1=O	69974820	343463451	/nfs/dbraw/zinc/46/34/51/343463451.db2.gz	MSMHFBQKXITQJI-NKWVEPMBSA-N	0	0	167.208	0.861	10	30		ACEERN
CC#CC[C@H]1CCC(=O)NC1=O	69975002	343463454	/nfs/dbraw/zinc/46/34/54/343463454.db2.gz	PPOPXDXDWOZAHX-ZETCQYMHSA-N	0	0	165.192	0.453	10	30		ACEERN
C=C[C@H](C)[C@@H]1CCC(=O)NC1=O	69974810	343463482	/nfs/dbraw/zinc/46/34/82/343463482.db2.gz	MSMHFBQKXITQJI-BQBZGAKWSA-N	0	0	167.208	0.861	10	30		ACEERN
C=C[C@@H](C)[C@@H]1CCC(=O)NC1=O	69974815	343463524	/nfs/dbraw/zinc/46/35/24/343463524.db2.gz	MSMHFBQKXITQJI-RQJHMYQMSA-N	0	0	167.208	0.861	10	30		ACEERN
CSCC(=O)NCCCC#N	69982376	343463940	/nfs/dbraw/zinc/46/39/40/343463940.db2.gz	ASKULKRARFWYOD-UHFFFAOYSA-N	0	0	172.253	0.769	10	30		ACEERN
CSCC(=O)N(C)[C@H](C)C#N	69982319	343463942	/nfs/dbraw/zinc/46/39/42/343463942.db2.gz	YACCGDALSKSSAG-ZCFIWIBFSA-N	0	0	172.253	0.720	10	30		ACEERN
CSCC(=O)N(C)[C@@H](C)C#N	69982317	343463972	/nfs/dbraw/zinc/46/39/72/343463972.db2.gz	YACCGDALSKSSAG-LURJTMIESA-N	0	0	172.253	0.720	10	30		ACEERN
C=CCN[C@@]1(C#N)CCCOC1	70015899	343466242	/nfs/dbraw/zinc/46/62/42/343466242.db2.gz	ZXQMIXWBPRWHOL-SECBINFHSA-N	0	0	166.224	0.835	10	30		ACEERN
C#CCN[C@]1(C#N)CCCOC1	70015904	343466301	/nfs/dbraw/zinc/46/63/01/343466301.db2.gz	LZLDOSQUVKBGED-VIFPVBQESA-N	0	0	164.208	0.282	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCCOC1	70015495	343466414	/nfs/dbraw/zinc/46/64/14/343466414.db2.gz	NSFUSYCFLSIQMC-VIFPVBQESA-N	0	0	166.224	0.811	10	30		ACEERN
N#C[C@]1(NC2CC2)CCCOC1	70015497	343466435	/nfs/dbraw/zinc/46/64/35/343466435.db2.gz	NSFUSYCFLSIQMC-SECBINFHSA-N	0	0	166.224	0.811	10	30		ACEERN
C=CCN[C@]1(C#N)CCCOC1	70015896	343466443	/nfs/dbraw/zinc/46/64/43/343466443.db2.gz	ZXQMIXWBPRWHOL-VIFPVBQESA-N	0	0	166.224	0.835	10	30		ACEERN
CCN[C@]1(C#N)CCCOC1	70015474	343466471	/nfs/dbraw/zinc/46/64/71/343466471.db2.gz	WQTPHVVVVBFJES-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
CN[C@]1(C#N)CCCOC1	70015467	343466504	/nfs/dbraw/zinc/46/65/04/343466504.db2.gz	VLVQGJOMZXMMBP-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCOC1	70015908	343466557	/nfs/dbraw/zinc/46/65/57/343466557.db2.gz	LZLDOSQUVKBGED-SECBINFHSA-N	0	0	164.208	0.282	10	30		ACEERN
CCN[C@@]1(C#N)CCCOC1	70015478	343466583	/nfs/dbraw/zinc/46/65/83/343466583.db2.gz	WQTPHVVVVBFJES-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
C#CCC[C@@]1(O)CCCOC1	70017149	343466866	/nfs/dbraw/zinc/46/68/66/343466866.db2.gz	PLVVGWKNPZRWJQ-SECBINFHSA-N	0	0	154.209	0.941	10	30		ACEERN
CN(C)[C@]1(C#N)CCCOC1	70017796	343466951	/nfs/dbraw/zinc/46/69/51/343466951.db2.gz	UZDFWOJXUSQLMS-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CC[C@@]1(O)CCCOC1	70017013	343466965	/nfs/dbraw/zinc/46/69/65/343466965.db2.gz	BGSAJRMVERRHOF-MRVPVSSYSA-N	0	0	140.182	0.551	10	30		ACEERN
C#CC[C@]1(O)CCCOC1	70017012	343467072	/nfs/dbraw/zinc/46/70/72/343467072.db2.gz	BGSAJRMVERRHOF-QMMMGPOBSA-N	0	0	140.182	0.551	10	30		ACEERN
CN(C)[C@@]1(C#N)CCCOC1	70017799	343467093	/nfs/dbraw/zinc/46/70/93/343467093.db2.gz	UZDFWOJXUSQLMS-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CCC[C@]1(O)CCCOC1	70017139	343467102	/nfs/dbraw/zinc/46/71/02/343467102.db2.gz	PLVVGWKNPZRWJQ-VIFPVBQESA-N	0	0	154.209	0.941	10	30		ACEERN
COCCOCCN(C)CCC#N	70027338	343467880	/nfs/dbraw/zinc/46/78/80/343467880.db2.gz	DVICFTKFIJSPNK-UHFFFAOYSA-N	0	0	186.255	0.495	10	30		ACEERN
N#Cc1ccc(C2N=NC(=O)O2)nc1	70030401	343468104	/nfs/dbraw/zinc/46/81/04/343468104.db2.gz	PHZVJGHRVOKETG-UHFFFAOYSA-N	0	0	188.146	0.709	10	30		ACEERN
COC[C@@H](C)N1C[C@@H](C#N)CC1=O	70051556	343470023	/nfs/dbraw/zinc/47/00/23/343470023.db2.gz	QKFYMMXEPSEKLC-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
COC[C@@H](C)N1C[C@H](C#N)CC1=O	70051551	343470045	/nfs/dbraw/zinc/47/00/45/343470045.db2.gz	QKFYMMXEPSEKLC-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
COC[C@H](C)N1C[C@H](C#N)CC1=O	70051549	343470046	/nfs/dbraw/zinc/47/00/46/343470046.db2.gz	QKFYMMXEPSEKLC-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
N#C[C@@H]1CC(=O)N(c2cccnc2)C1	70051536	343470094	/nfs/dbraw/zinc/47/00/94/343470094.db2.gz	SQQRFENGDAUCJM-QMMMGPOBSA-N	0	0	187.202	0.958	10	30		ACEERN
Cc1cnccc1[C@H](C#N)CO	70048180	343470141	/nfs/dbraw/zinc/47/01/41/343470141.db2.gz	NQSGZWIVYGXBPX-MRVPVSSYSA-N	0	0	162.192	0.990	10	30		ACEERN
COC[C@H](C)N1C[C@@H](C#N)CC1=O	70051553	343470145	/nfs/dbraw/zinc/47/01/45/343470145.db2.gz	QKFYMMXEPSEKLC-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
Cc1cnccc1[C@@H](C#N)CO	70048182	343470166	/nfs/dbraw/zinc/47/01/66/343470166.db2.gz	NQSGZWIVYGXBPX-QMMMGPOBSA-N	0	0	162.192	0.990	10	30		ACEERN
N#C[C@H]1CC(=O)N(c2cccnc2)C1	70051537	343470194	/nfs/dbraw/zinc/47/01/94/343470194.db2.gz	SQQRFENGDAUCJM-MRVPVSSYSA-N	0	0	187.202	0.958	10	30		ACEERN
CSCCN1C[C@@H](C#N)CC1=O	70051754	343470579	/nfs/dbraw/zinc/47/05/79/343470579.db2.gz	ORAUDGNSKXIXNU-SSDOTTSWSA-N	0	0	184.264	0.721	10	30		ACEERN
N#C[C@@H]1CC(=O)N(C[C@H]2CCOC2)C1	70051670	343470581	/nfs/dbraw/zinc/47/05/81/343470581.db2.gz	ACQBISZQIFYZFK-BDAKNGLRSA-N	0	0	194.234	0.395	10	30		ACEERN
N#C[C@@H]1CC(=O)N(C[C@@H]2CCOC2)C1	70051665	343470601	/nfs/dbraw/zinc/47/06/01/343470601.db2.gz	ACQBISZQIFYZFK-IUCAKERBSA-N	0	0	194.234	0.395	10	30		ACEERN
Cn1cc(N2C[C@@H](C#N)CC2=O)cn1	70051608	343470610	/nfs/dbraw/zinc/47/06/10/343470610.db2.gz	POHRZIYNFLKCAN-SSDOTTSWSA-N	0	0	190.206	0.297	10	30		ACEERN
CSCCN1C[C@H](C#N)CC1=O	70051746	343470624	/nfs/dbraw/zinc/47/06/24/343470624.db2.gz	ORAUDGNSKXIXNU-ZETCQYMHSA-N	0	0	184.264	0.721	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@@H]2CCCOC2)C1	70051721	343470629	/nfs/dbraw/zinc/47/06/29/343470629.db2.gz	HBERTVULYPSPTI-DTWKUNHWSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CCCN1C(=O)NC(=O)[C@]1(C)CC	70064798	343473035	/nfs/dbraw/zinc/47/30/35/343473035.db2.gz	KCCNPWQKTWKNSL-JTQLQIEISA-N	0	0	194.234	0.730	10	30		ACEERN
CCC1(CC)C(=O)NC(=O)N1CC#N	70064831	343473041	/nfs/dbraw/zinc/47/30/41/343473041.db2.gz	XPYZYRLSPVJGEI-UHFFFAOYSA-N	0	0	195.222	0.621	10	30		ACEERN
C#CCCN1C(=O)NC(=O)[C@@]1(C)CC	70064797	343473342	/nfs/dbraw/zinc/47/33/42/343473342.db2.gz	KCCNPWQKTWKNSL-SNVBAGLBSA-N	0	0	194.234	0.730	10	30		ACEERN
C#CCCN1C(=O)NC(=O)C1(C)C	70064745	343473086	/nfs/dbraw/zinc/47/30/86/343473086.db2.gz	PXJXVUUHRQADAH-UHFFFAOYSA-N	0	0	180.207	0.340	10	30		ACEERN
C#CCN1C(=O)NC(=O)[C@@]1(C)CC	70064805	343473119	/nfs/dbraw/zinc/47/31/19/343473119.db2.gz	RFVCBEGJOPGHOS-SECBINFHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#CCN1C(=O)NC(=O)[C@]1(C)CC	70064806	343473192	/nfs/dbraw/zinc/47/31/92/343473192.db2.gz	RFVCBEGJOPGHOS-VIFPVBQESA-N	0	0	180.207	0.340	10	30		ACEERN
N#CCN1C(=O)NC(=O)C12CCCC2	70064849	343473214	/nfs/dbraw/zinc/47/32/14/343473214.db2.gz	UTXTZELQLZQRCF-UHFFFAOYSA-N	0	0	193.206	0.375	10	30		ACEERN
CC[C@]1(C)C(=O)NC(=O)N1CC#N	70064791	343473241	/nfs/dbraw/zinc/47/32/41/343473241.db2.gz	BNSNGCYJXQGNCX-MRVPVSSYSA-N	0	0	181.195	0.230	10	30		ACEERN
CC1(C)C(=O)NC(=O)N1CCCC#N	70064738	343473245	/nfs/dbraw/zinc/47/32/45/343473245.db2.gz	ROTUZPCDJUHTQW-UHFFFAOYSA-N	0	0	195.222	0.621	10	30		ACEERN
CC[C@@]1(C)C(=O)NC(=O)N1CC#N	70064792	343473285	/nfs/dbraw/zinc/47/32/85/343473285.db2.gz	BNSNGCYJXQGNCX-QMMMGPOBSA-N	0	0	181.195	0.230	10	30		ACEERN
CC1CC(C#N)(S(C)(=O)=O)C1	70068587	343473352	/nfs/dbraw/zinc/47/33/52/343473352.db2.gz	DUIRIAUKPFQDFL-UHFFFAOYSA-N	0	0	173.237	0.723	10	30		ACEERN
C#CCN1C(=O)NC(=O)C1(CC)CC	70064836	343473377	/nfs/dbraw/zinc/47/33/77/343473377.db2.gz	LQQMYPPJIQZDGH-UHFFFAOYSA-N	0	0	194.234	0.730	10	30		ACEERN
C[C@@H](C#N)N1CCN([C@H](C)C#N)CC1	70130766	343474402	/nfs/dbraw/zinc/47/44/02/343474402.db2.gz	KMSPZWWYTBYDCR-AOOOYVTPSA-N	0	0	192.266	0.428	10	30		ACEERN
N#CCN1CCN(CC(F)F)CC1	70131285	343474453	/nfs/dbraw/zinc/47/44/53/343474453.db2.gz	YYQUTDBRGMDROC-UHFFFAOYSA-N	0	0	189.209	0.393	10	30		ACEERN
C[C@H](C#N)N1CCN([C@H](C)C#N)CC1	70130768	343474468	/nfs/dbraw/zinc/47/44/68/343474468.db2.gz	KMSPZWWYTBYDCR-NXEZZACHSA-N	0	0	192.266	0.428	10	30		ACEERN
C[C@@H](C#N)N1CCN([C@@H](C)C#N)CC1	70130765	343474624	/nfs/dbraw/zinc/47/46/24/343474624.db2.gz	KMSPZWWYTBYDCR-UWVGGRQHSA-N	0	0	192.266	0.428	10	30		ACEERN
O=C(NO)[C@@H]1COc2ccccc2C1	70152331	343475047	/nfs/dbraw/zinc/47/50/47/343475047.db2.gz	ICOLJSYHYIKJNP-QMMMGPOBSA-N	0	0	193.202	0.743	10	30		ACEERN
CC(C)(C#N)C(=O)Nc1ncc[nH]1	70152980	343475212	/nfs/dbraw/zinc/47/52/12/343475212.db2.gz	MWSOFAATXPJKCJ-UHFFFAOYSA-N	0	0	178.195	0.320	10	30		ACEERN
O=C(NO)[C@H]1COc2ccccc2C1	70152333	343475276	/nfs/dbraw/zinc/47/52/76/343475276.db2.gz	ICOLJSYHYIKJNP-MRVPVSSYSA-N	0	0	193.202	0.743	10	30		ACEERN
C#CCNCc1nnc2ccccn12	70184746	343477162	/nfs/dbraw/zinc/47/71/62/343477162.db2.gz	FLUVKOGLLMYWFB-UHFFFAOYSA-N	0	0	186.218	0.452	10	30		ACEERN
C#CCNc1cccc(C(N)=O)c1	70184409	343477330	/nfs/dbraw/zinc/47/73/30/343477330.db2.gz	MNHWMQNGMLBWNR-UHFFFAOYSA-N	0	0	174.203	0.831	10	30		ACEERN
CSCCC(=O)NO	70186852	343477735	/nfs/dbraw/zinc/47/77/35/343477735.db2.gz	OYCWJJKTVHKQBW-UHFFFAOYSA-N	0	0	135.188	0.245	10	30		ACEERN
CSCCC(=O)N[C@H](C)C#N	70191582	343478097	/nfs/dbraw/zinc/47/80/97/343478097.db2.gz	QNGXPOLVBIXOJY-ZCFIWIBFSA-N	0	0	172.253	0.768	10	30		ACEERN
CSCC(=O)N[C@@H](C)CC#N	70191499	343478110	/nfs/dbraw/zinc/47/81/10/343478110.db2.gz	ASOIRWJMSXZCNP-LURJTMIESA-N	0	0	172.253	0.768	10	30		ACEERN
CSCC(=O)N(C)C[C@H](C)C#N	70191179	343478167	/nfs/dbraw/zinc/47/81/67/343478167.db2.gz	CTDLVFQQRHDBEY-SSDOTTSWSA-N	0	0	186.280	0.967	10	30		ACEERN
CSCC(=O)N(C)CC#N	70191548	343478220	/nfs/dbraw/zinc/47/82/20/343478220.db2.gz	JRTPPIZKOAOJAN-UHFFFAOYSA-N	0	0	158.226	0.331	10	30		ACEERN
CSCC(=O)N(C)C[C@@H](C)C#N	70191181	343478223	/nfs/dbraw/zinc/47/82/23/343478223.db2.gz	CTDLVFQQRHDBEY-ZETCQYMHSA-N	0	0	186.280	0.967	10	30		ACEERN
CSCC(=O)N[C@@H](C)C#N	70191577	343478256	/nfs/dbraw/zinc/47/82/56/343478256.db2.gz	BOHWXLBXVCUYJV-YFKPBYRVSA-N	0	0	158.226	0.378	10	30		ACEERN
CSCCC(=O)NCC#N	70191590	343478274	/nfs/dbraw/zinc/47/82/74/343478274.db2.gz	UMELPXLTRYYVRX-UHFFFAOYSA-N	0	0	158.226	0.379	10	30		ACEERN
CCN(CC#N)C(=O)CSC	70191379	343478277	/nfs/dbraw/zinc/47/82/77/343478277.db2.gz	RGOATGMSFBKAIZ-UHFFFAOYSA-N	0	0	172.253	0.721	10	30		ACEERN
CSCC(=O)N[C@H](C)C#N	70191579	343478322	/nfs/dbraw/zinc/47/83/22/343478322.db2.gz	BOHWXLBXVCUYJV-RXMQYKEDSA-N	0	0	158.226	0.378	10	30		ACEERN
CSCC(=O)NC(C)(C)C#N	70190682	343478430	/nfs/dbraw/zinc/47/84/30/343478430.db2.gz	RXADAUQCPXODIK-UHFFFAOYSA-N	0	0	172.253	0.768	10	30		ACEERN
CSCCC(=O)N[C@@H](C)C#N	70191581	343478437	/nfs/dbraw/zinc/47/84/37/343478437.db2.gz	QNGXPOLVBIXOJY-LURJTMIESA-N	0	0	172.253	0.768	10	30		ACEERN
CSCC(=O)N[C@H](C)CC#N	70191501	343478478	/nfs/dbraw/zinc/47/84/78/343478478.db2.gz	ASOIRWJMSXZCNP-ZCFIWIBFSA-N	0	0	172.253	0.768	10	30		ACEERN
N/C(CNc1ccc(F)cc1)=N\O	70202862	343478753	/nfs/dbraw/zinc/47/87/53/343478753.db2.gz	PPKWXMIYQNGTMY-UHFFFAOYSA-N	0	0	183.186	0.984	10	30		ACEERN
N/C(CNc1ccccc1F)=N\O	70202984	343478812	/nfs/dbraw/zinc/47/88/12/343478812.db2.gz	SMOUOEKXWXNCNI-UHFFFAOYSA-N	0	0	183.186	0.984	10	30		ACEERN
CC(C)N(CC#N)CC#N	70205492	343478845	/nfs/dbraw/zinc/47/88/45/343478845.db2.gz	CHTLMEQEZOFRHT-UHFFFAOYSA-N	0	0	137.186	0.744	10	30		ACEERN
C#CCNC(=O)c1cc(C)ccc1N	70203847	343478853	/nfs/dbraw/zinc/47/88/53/343478853.db2.gz	HRCVXBJKMIOVHH-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
N/C(CNc1ccccc1)=N\O	70202850	343478886	/nfs/dbraw/zinc/47/88/86/343478886.db2.gz	ADJKYXDAVXAMAD-UHFFFAOYSA-N	0	0	165.196	0.845	10	30		ACEERN
N/C(CNc1cccc(F)c1)=N\O	70202870	343478891	/nfs/dbraw/zinc/47/88/91/343478891.db2.gz	YTBDBCILMSAEAS-UHFFFAOYSA-N	0	0	183.186	0.984	10	30		ACEERN
Cn1c(N)nnc1SCCC#N	70203278	343478989	/nfs/dbraw/zinc/47/89/89/343478989.db2.gz	HCCAYPLMYNUKJI-UHFFFAOYSA-N	0	0	183.240	0.403	10	30		ACEERN
Cc1n[nH]cc1C(=O)N[C@H](C)C#N	70212787	343479532	/nfs/dbraw/zinc/47/95/32/343479532.db2.gz	SGZIWIHMPINIEN-RXMQYKEDSA-N	0	0	178.195	0.360	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@H]1C	70223186	343479741	/nfs/dbraw/zinc/47/97/41/343479741.db2.gz	QTUIOJBQPCMSHQ-RQJHMYQMSA-N	0	0	139.198	0.945	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@@H]1C	70223188	343479749	/nfs/dbraw/zinc/47/97/49/343479749.db2.gz	QTUIOJBQPCMSHQ-BQBZGAKWSA-N	0	0	139.198	0.945	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H]1C	70223192	343479757	/nfs/dbraw/zinc/47/97/57/343479757.db2.gz	QTUIOJBQPCMSHQ-NKWVEPMBSA-N	0	0	139.198	0.945	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@H]1C	70223190	343479940	/nfs/dbraw/zinc/47/99/40/343479940.db2.gz	QTUIOJBQPCMSHQ-RNFRBKRXSA-N	0	0	139.198	0.945	10	30		ACEERN
CCON[C@H](C)C#N	70267521	343485601	/nfs/dbraw/zinc/48/56/01/343485601.db2.gz	HVIDJBVDJFBHGU-RXMQYKEDSA-N	0	0	114.148	0.440	10	30		ACEERN
CON[C@H](C)C#N	70267696	343485606	/nfs/dbraw/zinc/48/56/06/343485606.db2.gz	WKURFAXAAGITLX-SCSAIBSYSA-N	0	0	100.121	0.049	10	30		ACEERN
CCON[C@@H](C)C#N	70267520	343485639	/nfs/dbraw/zinc/48/56/39/343485639.db2.gz	HVIDJBVDJFBHGU-YFKPBYRVSA-N	0	0	114.148	0.440	10	30		ACEERN
C=CCNOC	70267739	343485676	/nfs/dbraw/zinc/48/56/76/343485676.db2.gz	BYJRDCYSJQJVJP-UHFFFAOYSA-N	0	0	87.122	0.323	10	30		ACEERN
C1COC[C@H]([C@H]2CO2)C1	70374307	343487000	/nfs/dbraw/zinc/48/70/00/343487000.db2.gz	RCZPLZIRZIBLRI-RNFRBKRXSA-N	0	0	128.171	0.812	10	30		ACEERN
C1COC[C@@H]([C@@H]2CO2)C1	70374304	343487010	/nfs/dbraw/zinc/48/70/10/343487010.db2.gz	RCZPLZIRZIBLRI-BQBZGAKWSA-N	0	0	128.171	0.812	10	30		ACEERN
C1COC[C@H]([C@@H]2CO2)C1	70374305	343487080	/nfs/dbraw/zinc/48/70/80/343487080.db2.gz	RCZPLZIRZIBLRI-RQJHMYQMSA-N	0	0	128.171	0.812	10	30		ACEERN
N#CCc1nncs1	70426651	343487091	/nfs/dbraw/zinc/48/70/91/343487091.db2.gz	ASVXVYBZONSVRW-UHFFFAOYSA-N	0	0	125.156	0.604	10	30		ACEERN
C1COC[C@@H]([C@H]2CO2)C1	70374306	343487214	/nfs/dbraw/zinc/48/72/14/343487214.db2.gz	RCZPLZIRZIBLRI-NKWVEPMBSA-N	0	0	128.171	0.812	10	30		ACEERN
O=CCN1CCc2ccccc2C1=O	70531855	343489024	/nfs/dbraw/zinc/48/90/24/343489024.db2.gz	IWFSOEYSXSWRKW-UHFFFAOYSA-N	0	0	189.214	0.884	10	30		ACEERN
CC[C@@H](CO)Nc1cnc(C#N)cn1	70558132	343490045	/nfs/dbraw/zinc/49/00/45/343490045.db2.gz	XRLLICWPYWFNQO-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
N#Cc1cnc(N2CCOCC2)cn1	70558128	343490122	/nfs/dbraw/zinc/49/01/22/343490122.db2.gz	YQIUGEVFKMPDIM-UHFFFAOYSA-N	0	0	190.206	0.185	10	30		ACEERN
C=CC[NH+]1CC(C(=O)[O-])C1	70569579	343494357	/nfs/dbraw/zinc/49/43/57/343494357.db2.gz	HNPIFTVAOJASNA-UHFFFAOYSA-N	0	0	141.170	0.189	10	30		ACEERN
N#Cc1c[nH]c(=S)cn1	70581067	343494374	/nfs/dbraw/zinc/49/43/74/343494374.db2.gz	ASBKKTIKBSMKKA-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
COc1cncc([C@@H](C#N)CO)n1	70580857	343494433	/nfs/dbraw/zinc/49/44/33/343494433.db2.gz	YBHPXEPGFRZFIG-LURJTMIESA-N	0	0	179.179	0.085	10	30		ACEERN
C=C(C)C[NH+]1CC(C(=O)[O-])C1	70569826	343494445	/nfs/dbraw/zinc/49/44/45/343494445.db2.gz	UENDJNYDCQVIJX-UHFFFAOYSA-N	0	0	155.197	0.579	10	30		ACEERN
C#CCC[NH+]1CC(C(=O)[O-])C1	70569544	343494484	/nfs/dbraw/zinc/49/44/84/343494484.db2.gz	MPKZNXWYTBVSEC-UHFFFAOYSA-N	0	0	153.181	0.026	10	30		ACEERN
C=C[C@H](C)[NH+]1CC(C(=O)[O-])C1	70569722	343494546	/nfs/dbraw/zinc/49/45/46/343494546.db2.gz	URCSENRAQXCCJV-LURJTMIESA-N	0	0	155.197	0.577	10	30		ACEERN
COc1cncc([C@H](C#N)CO)n1	70580856	343494595	/nfs/dbraw/zinc/49/45/95/343494595.db2.gz	YBHPXEPGFRZFIG-ZCFIWIBFSA-N	0	0	179.179	0.085	10	30		ACEERN
CC#CC[NH+]1CC(C(=O)[O-])C1	70569542	343494688	/nfs/dbraw/zinc/49/46/88/343494688.db2.gz	ZGGIKPNYKGPGQB-UHFFFAOYSA-N	0	0	153.181	0.026	10	30		ACEERN
C[C@@H](O)CNc1cnc(C#N)cn1	70581196	343494798	/nfs/dbraw/zinc/49/47/98/343494798.db2.gz	AKCLUQCZOLSEIT-ZCFIWIBFSA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@H](O)CNc1cnc(C#N)cn1	70581195	343494835	/nfs/dbraw/zinc/49/48/35/343494835.db2.gz	AKCLUQCZOLSEIT-LURJTMIESA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@H](CO)Nc1cnc(C#N)cn1	70581199	343494861	/nfs/dbraw/zinc/49/48/61/343494861.db2.gz	PQJLSIXXVXTOGY-ZCFIWIBFSA-N	0	0	178.195	0.141	10	30		ACEERN
N#Cc1cnc(-n2ccnc2)cn1	70581737	343494883	/nfs/dbraw/zinc/49/48/83/343494883.db2.gz	WAIQSCOFXZTUBN-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
N#Cc1cnc(NC2CC2)cn1	70581125	343494888	/nfs/dbraw/zinc/49/48/88/343494888.db2.gz	VEKHUOPCUYFWNP-UHFFFAOYSA-N	0	0	160.180	0.923	10	30		ACEERN
N#Cc1cnc(-n2cc(N)cn2)cn1	70581683	343494927	/nfs/dbraw/zinc/49/49/27/343494927.db2.gz	PHBRUWIGBDTWMY-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#Cc1cnc(NCCCO)cn1	70581173	343494945	/nfs/dbraw/zinc/49/49/45/343494945.db2.gz	GYRFHAWKGISGMY-UHFFFAOYSA-N	0	0	178.195	0.143	10	30		ACEERN
Cc1nccn1-c1cnc(C#N)cn1	70581738	343494966	/nfs/dbraw/zinc/49/49/66/343494966.db2.gz	QWVDOWNQYQJUQH-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
COCCNc1cnc(C#N)cn1	70581123	343494980	/nfs/dbraw/zinc/49/49/80/343494980.db2.gz	BJMCGEVVJVJTAC-UHFFFAOYSA-N	0	0	178.195	0.407	10	30		ACEERN
CCN(CCO)c1cnc(C#N)cn1	70581647	343495055	/nfs/dbraw/zinc/49/50/55/343495055.db2.gz	SZBPYSMQLHYNDT-UHFFFAOYSA-N	0	0	192.222	0.167	10	30		ACEERN
CN(CCC#N)c1cnc(C#N)cn1	70581101	343495094	/nfs/dbraw/zinc/49/50/94/343495094.db2.gz	UHBPWVKSFACNKA-UHFFFAOYSA-N	0	0	187.206	0.698	10	30		ACEERN
N#Cc1cnc(SCCO)cn1	70581454	343495128	/nfs/dbraw/zinc/49/51/28/343495128.db2.gz	DZZSSKZMGYBZON-UHFFFAOYSA-N	0	0	181.220	0.433	10	30		ACEERN
C=CS(=O)(=O)c1cnc(C#N)cn1	70581457	343495153	/nfs/dbraw/zinc/49/51/53/343495153.db2.gz	QDPGDQHZNSZOMG-UHFFFAOYSA-N	0	0	195.203	0.265	10	30		ACEERN
N#Cc1cnc(-n2ccc(N)n2)cn1	70581687	343495170	/nfs/dbraw/zinc/49/51/70/343495170.db2.gz	WHMNLNQEEMFYHI-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
CC(C)(CO)Nc1cnc(C#N)cn1	70581192	343495188	/nfs/dbraw/zinc/49/51/88/343495188.db2.gz	NDNMNNIHLMIOSH-UHFFFAOYSA-N	0	0	192.222	0.531	10	30		ACEERN
CCN(C)c1cnc(/C(N)=N/O)cn1	70581814	343495321	/nfs/dbraw/zinc/49/53/21/343495321.db2.gz	XEICIVODZHFNBG-UHFFFAOYSA-N	0	0	195.226	0.027	10	30		ACEERN
C=CCOc1cnc(C#N)cn1	70581775	343495365	/nfs/dbraw/zinc/49/53/65/343495365.db2.gz	LFKGMHZWWSJRHR-UHFFFAOYSA-N	0	0	161.164	0.913	10	30		ACEERN
COCCN(C)c1cnc(C#N)cn1	70581759	343495380	/nfs/dbraw/zinc/49/53/80/343495380.db2.gz	AAZSOOPZFUJIAK-UHFFFAOYSA-N	0	0	192.222	0.431	10	30		ACEERN
CSc1cnc(/C(N)=N/O)cn1	70581989	343495404	/nfs/dbraw/zinc/49/54/04/343495404.db2.gz	JPHSGHNJBCNELG-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
CCSc1cnc(/C(N)=N/O)cn1	70581962	343495410	/nfs/dbraw/zinc/49/54/10/343495410.db2.gz	HWOMJGAGLYEXLQ-UHFFFAOYSA-N	0	0	198.251	0.683	10	30		ACEERN
Cc1cnn(-c2cnc(C#N)cn2)c1	70581760	343495426	/nfs/dbraw/zinc/49/54/26/343495426.db2.gz	NXXHIDDGYILJNT-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CN(c1cnc(C#N)cn1)C1CC1	70581746	343495439	/nfs/dbraw/zinc/49/54/39/343495439.db2.gz	UQZCHRUPWLRRIH-UHFFFAOYSA-N	0	0	174.207	0.947	10	30		ACEERN
C#CCOc1cnc(C#N)cn1	70581774	343495448	/nfs/dbraw/zinc/49/54/48/343495448.db2.gz	AZWWVUIWAXLYJT-UHFFFAOYSA-N	0	0	159.148	0.360	10	30		ACEERN
CN1CC[C@H](N(C)CCC#N)C1=O	70583517	343495859	/nfs/dbraw/zinc/49/58/59/343495859.db2.gz	DUWJZXZAAIVXOA-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@H](C#N)N(C)[C@@H]1CCN(C)C1=O	70583530	343496003	/nfs/dbraw/zinc/49/60/03/343496003.db2.gz	QZXCQLLUEMSRAY-HTQZYQBOSA-N	0	0	181.239	0.061	10	30		ACEERN
N#CCc1nc(-c2ccncn2)n[nH]1	70584219	343496370	/nfs/dbraw/zinc/49/63/70/343496370.db2.gz	FHNYALLGXCAMFZ-UHFFFAOYSA-N	0	0	186.178	0.328	10	30		ACEERN
N#CCc1nc(-c2ncccn2)n[nH]1	70584223	343497033	/nfs/dbraw/zinc/49/70/33/343497033.db2.gz	DJJLLOHKUOUCEX-UHFFFAOYSA-N	0	0	186.178	0.328	10	30		ACEERN
CCCc1nnc(CC#N)[nH]1	70584256	343497174	/nfs/dbraw/zinc/49/71/74/343497174.db2.gz	HMSBTWZCXRMLOA-UHFFFAOYSA-N	0	0	150.185	0.823	10	30		ACEERN
CSCc1nc(CC#N)n[nH]1	70584244	343497330	/nfs/dbraw/zinc/49/73/30/343497330.db2.gz	CUPBHANPUAPLTR-UHFFFAOYSA-N	0	0	168.225	0.734	10	30		ACEERN
N#CCc1nc(CC(F)(F)F)n[nH]1	70584250	343497384	/nfs/dbraw/zinc/49/73/84/343497384.db2.gz	UFYWNVIKAFTQAQ-UHFFFAOYSA-N	0	0	190.128	0.976	10	30		ACEERN
C=CCOC(=O)NC[C@@H](C)O	70587652	343497877	/nfs/dbraw/zinc/49/78/77/343497877.db2.gz	BXQAVMBVFLVQKB-ZCFIWIBFSA-N	0	0	159.185	0.279	10	30		ACEERN
C=CCOC(=O)NC[C@H](C)O	70587651	343497980	/nfs/dbraw/zinc/49/79/80/343497980.db2.gz	BXQAVMBVFLVQKB-LURJTMIESA-N	0	0	159.185	0.279	10	30		ACEERN
C=CCOC(=O)Nc1ncc[nH]1	70587715	343498026	/nfs/dbraw/zinc/49/80/26/343498026.db2.gz	TVJUWLPCHOGBMT-UHFFFAOYSA-N	0	0	167.168	0.566	10	30		ACEERN
C=CCCn1ccc(=O)[nH]c1=O	70595682	343500498	/nfs/dbraw/zinc/50/04/98/343500498.db2.gz	MRRPPLVTJDQOTI-UHFFFAOYSA-N	0	0	166.180	0.113	10	30		ACEERN
C=CCCn1c(=O)ccn(C)c1=O	70595685	343500845	/nfs/dbraw/zinc/50/08/45/343500845.db2.gz	GIODBXPUNLNFLD-UHFFFAOYSA-N	0	0	180.207	0.123	10	30		ACEERN
Cc1ccc(N)c(C(=O)NCC#N)c1	70601649	343501463	/nfs/dbraw/zinc/50/14/63/343501463.db2.gz	WZKITKCYOQJJRI-UHFFFAOYSA-N	0	0	189.218	0.831	10	30		ACEERN
C[C@H]1CCC(=O)N(CC=O)CC1	70612344	343502415	/nfs/dbraw/zinc/50/24/15/343502415.db2.gz	PGCHMKNLWASYHC-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
C=CCNc1nccn2cnnc12	70616564	343503533	/nfs/dbraw/zinc/50/35/33/343503533.db2.gz	GFISERWNRRTMQJ-UHFFFAOYSA-N	0	0	175.195	0.722	10	30		ACEERN
C#CCCNc1nccn2cnnc12	70616607	343503721	/nfs/dbraw/zinc/50/37/21/343503721.db2.gz	HSLWLYZVRNGVCO-UHFFFAOYSA-N	0	0	187.206	0.560	10	30		ACEERN
C#CCNc1nccn2c(C)nnc12	70616567	343503740	/nfs/dbraw/zinc/50/37/40/343503740.db2.gz	CYAVEGJIDYKFKV-UHFFFAOYSA-N	0	0	187.206	0.478	10	30		ACEERN
CC#CC[N@@H+]1CCC[C@]1(C)C(=O)[O-]	70618073	343503950	/nfs/dbraw/zinc/50/39/50/343503950.db2.gz	KTNDTWMILDLQCL-SNVBAGLBSA-N	0	0	181.235	0.949	10	30		ACEERN
C#CC[N@H+]1CCC[C@]1(C)C(=O)[O-]	70618234	343504036	/nfs/dbraw/zinc/50/40/36/343504036.db2.gz	YEPDKCSBCBMVPP-SECBINFHSA-N	0	0	167.208	0.559	10	30		ACEERN
C[C@]1(C(=O)[O-])CCC[N@@H+]1CCC#N	70618216	343504120	/nfs/dbraw/zinc/50/41/20/343504120.db2.gz	QCZDPMULZKTKOD-SECBINFHSA-N	0	0	182.223	0.839	10	30		ACEERN
C#CCC[N@H+]1CCC[C@]1(C)C(=O)[O-]	70618082	343504137	/nfs/dbraw/zinc/50/41/37/343504137.db2.gz	KSUPKCCUZKXXGN-SNVBAGLBSA-N	0	0	181.235	0.949	10	30		ACEERN
C[C@@]1(C(=O)[O-])CCC[N@@H+]1CCC#N	70618217	343504196	/nfs/dbraw/zinc/50/41/96/343504196.db2.gz	QCZDPMULZKTKOD-VIFPVBQESA-N	0	0	182.223	0.839	10	30		ACEERN
C#CCC[N@H+]1CCC[C@@]1(C)C(=O)[O-]	70618083	343504245	/nfs/dbraw/zinc/50/42/45/343504245.db2.gz	KSUPKCCUZKXXGN-JTQLQIEISA-N	0	0	181.235	0.949	10	30		ACEERN
COCCCNc1cnc(C#N)cn1	70621446	343504859	/nfs/dbraw/zinc/50/48/59/343504859.db2.gz	MJVZGQGDTKYEKM-UHFFFAOYSA-N	0	0	192.222	0.797	10	30		ACEERN
CCOCCNc1cnc(C#N)cn1	70621983	343505289	/nfs/dbraw/zinc/50/52/89/343505289.db2.gz	PDHCQNOEZSRWIQ-UHFFFAOYSA-N	0	0	192.222	0.797	10	30		ACEERN
C#CCCNc1cnc(C#N)cn1	70621990	343505294	/nfs/dbraw/zinc/50/52/94/343505294.db2.gz	UUNAPVWOKHRQRP-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
CC[C@@](N)(C#N)COC	70624628	343506790	/nfs/dbraw/zinc/50/67/90/343506790.db2.gz	XLINLXPLPRECAT-ZCFIWIBFSA-N	0	0	128.175	0.264	10	30		ACEERN
Cc1ccnn1C[C@@](N)(C#N)C1CC1	70629926	343509203	/nfs/dbraw/zinc/50/92/03/343509203.db2.gz	MXJWCVDFUWJWLU-JTQLQIEISA-N	0	0	190.250	0.823	10	30		ACEERN
Cc1ccnn1CC[C@@](C)(N)C#N	70629915	343509210	/nfs/dbraw/zinc/50/92/10/343509210.db2.gz	GKMVXUZAVSKSSM-SECBINFHSA-N	0	0	178.239	0.823	10	30		ACEERN
Cc1ccnn1C[C@](C)(N)C#N	70629900	343509213	/nfs/dbraw/zinc/50/92/13/343509213.db2.gz	YOTBCEBILUPVNE-MRVPVSSYSA-N	0	0	164.212	0.433	10	30		ACEERN
Cc1ccnn1CC[C@](C)(N)C#N	70629914	343509219	/nfs/dbraw/zinc/50/92/19/343509219.db2.gz	GKMVXUZAVSKSSM-VIFPVBQESA-N	0	0	178.239	0.823	10	30		ACEERN
Cc1ccnn1C[C@](N)(C#N)C1CC1	70629927	343509297	/nfs/dbraw/zinc/50/92/97/343509297.db2.gz	MXJWCVDFUWJWLU-SNVBAGLBSA-N	0	0	190.250	0.823	10	30		ACEERN
Cc1ccnn1C[C@@](C)(N)C#N	70629901	343509303	/nfs/dbraw/zinc/50/93/03/343509303.db2.gz	YOTBCEBILUPVNE-QMMMGPOBSA-N	0	0	164.212	0.433	10	30		ACEERN
CN[C@@](C)(C#N)Cn1ccc(C)n1	70629821	343509350	/nfs/dbraw/zinc/50/93/50/343509350.db2.gz	BNUUQGHWLKLIND-VIFPVBQESA-N	0	0	178.239	0.693	10	30		ACEERN
Cc1ccn(C[C@@H](N)C#N)n1	70629855	343509358	/nfs/dbraw/zinc/50/93/58/343509358.db2.gz	WAARFJGCISJLAF-ZETCQYMHSA-N	0	0	150.185	0.042	10	30		ACEERN
CN[C@](C)(C#N)Cn1ccc(C)n1	70629820	343509366	/nfs/dbraw/zinc/50/93/66/343509366.db2.gz	BNUUQGHWLKLIND-SECBINFHSA-N	0	0	178.239	0.693	10	30		ACEERN
CN[C@H](C#N)Cn1ncc(Cl)c1C	70630519	343509682	/nfs/dbraw/zinc/50/96/82/343509682.db2.gz	WFXKBBOBOGOLRB-SSDOTTSWSA-N	0	0	198.657	0.957	10	30		ACEERN
CN[C@@H](C#N)Cn1ncc(Cl)c1C	70630520	343509685	/nfs/dbraw/zinc/50/96/85/343509685.db2.gz	WFXKBBOBOGOLRB-ZETCQYMHSA-N	0	0	198.657	0.957	10	30		ACEERN
Cc1nn(C[C@@H](N)C#N)cc1Cl	70630494	343509694	/nfs/dbraw/zinc/50/96/94/343509694.db2.gz	IXNUGXBDYUTXHI-LURJTMIESA-N	0	0	184.630	0.696	10	30		ACEERN
CN[C@H](C#N)Cn1nccc1C	70629938	343509865	/nfs/dbraw/zinc/50/98/65/343509865.db2.gz	QSJIFJDHTYFCKN-MRVPVSSYSA-N	0	0	164.212	0.303	10	30		ACEERN
CN[C@@H](C#N)Cn1cc(Cl)c(C)n1	70630500	343509905	/nfs/dbraw/zinc/50/99/05/343509905.db2.gz	GACNQIDCYQJOKO-ZETCQYMHSA-N	0	0	198.657	0.957	10	30		ACEERN
Cc1nn(C[C@H](N)C#N)cc1Cl	70630493	343509907	/nfs/dbraw/zinc/50/99/07/343509907.db2.gz	IXNUGXBDYUTXHI-ZCFIWIBFSA-N	0	0	184.630	0.696	10	30		ACEERN
CN[C@H](C#N)Cn1cc(Cl)c(C)n1	70630499	343510004	/nfs/dbraw/zinc/51/00/04/343510004.db2.gz	GACNQIDCYQJOKO-SSDOTTSWSA-N	0	0	198.657	0.957	10	30		ACEERN
CN[C@@H](C#N)Cn1nccc1C	70629939	343510036	/nfs/dbraw/zinc/51/00/36/343510036.db2.gz	QSJIFJDHTYFCKN-QMMMGPOBSA-N	0	0	164.212	0.303	10	30		ACEERN
Cc1c(Cl)cnn1C[C@H](N)C#N	70630513	343510052	/nfs/dbraw/zinc/51/00/52/343510052.db2.gz	QKJGVOSDXQVDKH-ZCFIWIBFSA-N	0	0	184.630	0.696	10	30		ACEERN
C[C@@H]1CC[C@](C#N)(NCCO)C1	70644796	343515756	/nfs/dbraw/zinc/51/57/56/343515756.db2.gz	YRGNXRZKOCDCDX-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@H]1CC[C@](C#N)(NCCO)C1	70644797	343516143	/nfs/dbraw/zinc/51/61/43/343516143.db2.gz	YRGNXRZKOCDCDX-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
COC(=O)N[C@H](C#N)C1CC1	70650606	343519021	/nfs/dbraw/zinc/51/90/21/343519021.db2.gz	ZPWJBURFCQMCKB-ZCFIWIBFSA-N	0	0	154.169	0.645	10	30		ACEERN
C#CC(C)(C)NC(=O)c1cc(N)n[nH]1	70647361	343517429	/nfs/dbraw/zinc/51/74/29/343517429.db2.gz	PFPLDGUZXGAXMK-UHFFFAOYSA-N	0	0	192.222	0.134	10	30		ACEERN
CCC(=O)N[C@@H](C#N)C1CC1	70650617	343518906	/nfs/dbraw/zinc/51/89/06/343518906.db2.gz	LIMLXZSAWCEWAZ-ZETCQYMHSA-N	0	0	152.197	0.815	10	30		ACEERN
COC(=O)N[C@H](C#N)C(C)C	70650877	343518892	/nfs/dbraw/zinc/51/88/92/343518892.db2.gz	SQAYCZCGFFQZST-ZCFIWIBFSA-N	0	0	156.185	0.891	10	30		ACEERN
COC(=O)N[C@@H](C#N)C1CC1	70650605	343518929	/nfs/dbraw/zinc/51/89/29/343518929.db2.gz	ZPWJBURFCQMCKB-LURJTMIESA-N	0	0	154.169	0.645	10	30		ACEERN
COC(=O)N[C@@H](C#N)C(C)C	70650878	343519063	/nfs/dbraw/zinc/51/90/63/343519063.db2.gz	SQAYCZCGFFQZST-LURJTMIESA-N	0	0	156.185	0.891	10	30		ACEERN
N#CC1CCN(C(N)=O)CC1	70650296	343519101	/nfs/dbraw/zinc/51/91/01/343519101.db2.gz	FLZXSGXQNMXDRV-UHFFFAOYSA-N	0	0	153.185	0.301	10	30		ACEERN
Cc1nnc2c(CC#N)nccn12	70652802	343519651	/nfs/dbraw/zinc/51/96/51/343519651.db2.gz	HPFZHYSTSYEEFL-UHFFFAOYSA-N	0	0	173.179	0.499	10	30		ACEERN
C#CCNc1cnc(C#N)cn1	70652206	343519730	/nfs/dbraw/zinc/51/97/30/343519730.db2.gz	NSIKAMJKPIHEDR-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
N#Cc1cnc(-n2cccn2)cn1	70652210	343519767	/nfs/dbraw/zinc/51/97/67/343519767.db2.gz	BDZHRGYJSKTEJD-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
Cc1ccn(-c2cnc(C#N)cn2)n1	70652211	343519791	/nfs/dbraw/zinc/51/97/91/343519791.db2.gz	QFOWSOFQYZNOKN-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C[C@@H](O)CN(C)c1cnc(C#N)cn1	70652209	343519812	/nfs/dbraw/zinc/51/98/12/343519812.db2.gz	OVWOYJQMQONQAR-SSDOTTSWSA-N	0	0	192.222	0.165	10	30		ACEERN
CCOc1cncc(CC#N)n1	70652192	343519842	/nfs/dbraw/zinc/51/98/42/343519842.db2.gz	BHKZXPWFZHNVDZ-UHFFFAOYSA-N	0	0	163.180	0.941	10	30		ACEERN
C[C@H](O)CN(C)c1cnc(C#N)cn1	70652208	343519867	/nfs/dbraw/zinc/51/98/67/343519867.db2.gz	OVWOYJQMQONQAR-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
CNC(=NN)c1ccc(Cl)cn1	70657755	343520705	/nfs/dbraw/zinc/52/07/05/343520705.db2.gz	ZGXULAYAHCOODY-UHFFFAOYSA-N	0	0	184.630	0.575	10	30		ACEERN
CC[C@@]1(COC)CO1	70657559	343520791	/nfs/dbraw/zinc/52/07/91/343520791.db2.gz	MIPTZEJKLOXKHK-ZCFIWIBFSA-N	0	0	116.160	0.812	10	30		ACEERN
CCNC(=NN)c1ccc(Cl)cn1	70657756	343520793	/nfs/dbraw/zinc/52/07/93/343520793.db2.gz	ZZNVXBKGYGXRHR-UHFFFAOYSA-N	0	0	198.657	0.965	10	30		ACEERN
CC[C@]1(COC)CO1	70657558	343521001	/nfs/dbraw/zinc/52/10/01/343521001.db2.gz	MIPTZEJKLOXKHK-LURJTMIESA-N	0	0	116.160	0.812	10	30		ACEERN
NN=C(N)c1ccc(Cl)cn1	70657762	343521027	/nfs/dbraw/zinc/52/10/27/343521027.db2.gz	CZVHOGGVEMDJOO-UHFFFAOYSA-N	0	0	170.603	0.314	10	30		ACEERN
CCC(=O)N1CCC[C@@H]1/C(N)=N/O	70661557	343521421	/nfs/dbraw/zinc/52/14/21/343521421.db2.gz	YOEIECUMCWMNAF-ZCFIWIBFSA-N	0	0	185.227	0.134	10	30		ACEERN
COC(=O)CN1CCC[C@H]1C#N	70662317	343521827	/nfs/dbraw/zinc/52/18/27/343521827.db2.gz	MMTBHMRJESQOGJ-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)c1cn[nH]c1	70662155	343521723	/nfs/dbraw/zinc/52/17/23/343521723.db2.gz	VEBNGFNAFAFPEN-QMMMGPOBSA-N	0	0	190.206	0.538	10	30		ACEERN
CCNC(=O)CN1CCC[C@H]1C#N	70662283	343521726	/nfs/dbraw/zinc/52/17/26/343521726.db2.gz	ODJSEOCIWSCRPB-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
N#C[C@@H]1CCCN1C(N)=O	70662223	343521736	/nfs/dbraw/zinc/52/17/36/343521736.db2.gz	LILNUAZFWDUXHX-YFKPBYRVSA-N	0	0	139.158	0.053	10	30		ACEERN
CC(C)NC(=O)CN1CCC[C@H]1C#N	70662353	343521739	/nfs/dbraw/zinc/52/17/39/343521739.db2.gz	MXQJNZWIGBDNGM-VIFPVBQESA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@@H](C(=O)N(C)C)N1CCC[C@@H]1C#N	70662383	343521740	/nfs/dbraw/zinc/52/17/40/343521740.db2.gz	MQTQRCGTADFRIM-DTWKUNHWSA-N	0	0	195.266	0.451	10	30		ACEERN
N#C[C@H]1CCCN1C(N)=O	70662222	343521749	/nfs/dbraw/zinc/52/17/49/343521749.db2.gz	LILNUAZFWDUXHX-RXMQYKEDSA-N	0	0	139.158	0.053	10	30		ACEERN
COC(=O)[C@H](C)N1CCC[C@@H]1C#N	70662415	343521790	/nfs/dbraw/zinc/52/17/90/343521790.db2.gz	URHGRAYFRWDWCB-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)[C@@H]1CCOC1	70662186	343521793	/nfs/dbraw/zinc/52/17/93/343521793.db2.gz	GILMVRYKPXWNLU-RKDXNWHRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)c1cn[nH]c1	70662154	343521815	/nfs/dbraw/zinc/52/18/15/343521815.db2.gz	VEBNGFNAFAFPEN-MRVPVSSYSA-N	0	0	190.206	0.538	10	30		ACEERN
CC(C)NC(=O)CN1CCC[C@@H]1C#N	70662352	343521824	/nfs/dbraw/zinc/52/18/24/343521824.db2.gz	MXQJNZWIGBDNGM-SECBINFHSA-N	0	0	195.266	0.499	10	30		ACEERN
CCNC(=O)CN1CCC[C@@H]1C#N	70662282	343521832	/nfs/dbraw/zinc/52/18/32/343521832.db2.gz	ODJSEOCIWSCRPB-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
N#C[C@H]1CCCN1CCn1cccn1	70662399	343521835	/nfs/dbraw/zinc/52/18/35/343521835.db2.gz	QMWVXJGHFVLIKV-SNVBAGLBSA-N	0	0	190.250	0.871	10	30		ACEERN
CCNC(=O)N1CCC[C@H]1C#N	70662213	343521837	/nfs/dbraw/zinc/52/18/37/343521837.db2.gz	OHXPCNBYZDFSHD-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
CSCC(=O)N1CCC[C@@H]1C#N	70662178	343521864	/nfs/dbraw/zinc/52/18/64/343521864.db2.gz	BBTUXPFZCUMFOS-SSDOTTSWSA-N	0	0	184.264	0.864	10	30		ACEERN
CC[C@@H](C(N)=O)N1CCC[C@@H]1C#N	70662393	343521866	/nfs/dbraw/zinc/52/18/66/343521866.db2.gz	FNMGEGJOWBCJGF-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)NC1CC1	70662227	343521868	/nfs/dbraw/zinc/52/18/68/343521868.db2.gz	BGINSXYWQBGRAM-QMMMGPOBSA-N	0	0	179.223	0.846	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)c1cc[nH]n1	70662172	343521872	/nfs/dbraw/zinc/52/18/72/343521872.db2.gz	UWAOIELYQMRMAQ-SSDOTTSWSA-N	0	0	190.206	0.538	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)[C@H]1CCOC1	70662189	343521881	/nfs/dbraw/zinc/52/18/81/343521881.db2.gz	GILMVRYKPXWNLU-IUCAKERBSA-N	0	0	194.234	0.537	10	30		ACEERN
CCNC(=O)N1CCC[C@@H]1C#N	70662212	343521884	/nfs/dbraw/zinc/52/18/84/343521884.db2.gz	OHXPCNBYZDFSHD-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
CC[C@@H](O)CN1CCC[C@@H]1C#N	70662362	343521892	/nfs/dbraw/zinc/52/18/92/343521892.db2.gz	JSYKBSLFQWSFNB-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)[C@H]1CCOC1	70662188	343521902	/nfs/dbraw/zinc/52/19/02/343521902.db2.gz	GILMVRYKPXWNLU-DTWKUNHWSA-N	0	0	194.234	0.537	10	30		ACEERN
CC[C@H](C(N)=O)N1CCC[C@@H]1C#N	70662394	343521910	/nfs/dbraw/zinc/52/19/10/343521910.db2.gz	FNMGEGJOWBCJGF-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
N#C[C@H]1CCCN1CC(=O)NC1CC1	70662419	343521932	/nfs/dbraw/zinc/52/19/32/343521932.db2.gz	WQHPMVBSQUEOON-SECBINFHSA-N	0	0	193.250	0.253	10	30		ACEERN
N#CCN1CCC[C@H]1C#N	70662426	343521943	/nfs/dbraw/zinc/52/19/43/343521943.db2.gz	HWIREIHREQLJKP-ZETCQYMHSA-N	0	0	135.170	0.498	10	30		ACEERN
N#C[C@@H]1CCCN1CC(=O)NC1CC1	70662420	343521964	/nfs/dbraw/zinc/52/19/64/343521964.db2.gz	WQHPMVBSQUEOON-VIFPVBQESA-N	0	0	193.250	0.253	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC[C@@H]1C#N	70662331	343521967	/nfs/dbraw/zinc/52/19/67/343521967.db2.gz	ZBUJANGTMDNWOQ-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CSCC(=O)N1CCC[C@H]1C#N	70662179	343521982	/nfs/dbraw/zinc/52/19/82/343521982.db2.gz	BBTUXPFZCUMFOS-ZETCQYMHSA-N	0	0	184.264	0.864	10	30		ACEERN
COC(=O)CN1CCC[C@@H]1C#N	70662316	343521986	/nfs/dbraw/zinc/52/19/86/343521986.db2.gz	MMTBHMRJESQOGJ-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)NC1CC1	70662226	343521988	/nfs/dbraw/zinc/52/19/88/343521988.db2.gz	BGINSXYWQBGRAM-MRVPVSSYSA-N	0	0	179.223	0.846	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC[C@@H]1C#N	70662330	343521993	/nfs/dbraw/zinc/52/19/93/343521993.db2.gz	ZBUJANGTMDNWOQ-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@H](O)CN1CCC[C@@H]1C#N	70662361	343522029	/nfs/dbraw/zinc/52/20/29/343522029.db2.gz	JSYKBSLFQWSFNB-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
COC(=O)[C@@H](C)N1CCC[C@@H]1C#N	70662416	343522033	/nfs/dbraw/zinc/52/20/33/343522033.db2.gz	URHGRAYFRWDWCB-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
N#C[C@@H]1CCCN1C(=O)c1cc[nH]n1	70662173	343522044	/nfs/dbraw/zinc/52/20/44/343522044.db2.gz	UWAOIELYQMRMAQ-ZETCQYMHSA-N	0	0	190.206	0.538	10	30		ACEERN
N#CCN1CCC[C@@H]1C#N	70662425	343522067	/nfs/dbraw/zinc/52/20/67/343522067.db2.gz	HWIREIHREQLJKP-SSDOTTSWSA-N	0	0	135.170	0.498	10	30		ACEERN
CC(C)(O)CN1CCC[C@@H]1C#N	70662457	343522224	/nfs/dbraw/zinc/52/22/24/343522224.db2.gz	LELOSNUKMLUNKX-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H]1C#N	70662439	343522238	/nfs/dbraw/zinc/52/22/38/343522238.db2.gz	KUHYSHLVDFGJDE-JGVFFNPUSA-N	0	0	149.197	0.886	10	30		ACEERN
CC#CCN1CCC[C@@H]1C#N	70662483	343522248	/nfs/dbraw/zinc/52/22/48/343522248.db2.gz	NJCDSVOQIITIRJ-SECBINFHSA-N	0	0	148.209	0.998	10	30		ACEERN
N#C[C@H]1CCCN1[C@@H]1CCOC1=O	70662479	343522251	/nfs/dbraw/zinc/52/22/51/343522251.db2.gz	KLGIATODUSUQDC-HTQZYQBOSA-N	0	0	180.207	0.290	10	30		ACEERN
N#C[C@@H]1CCCN1[C@@H]1CCOC1=O	70662480	343522254	/nfs/dbraw/zinc/52/22/54/343522254.db2.gz	KLGIATODUSUQDC-JGVFFNPUSA-N	0	0	180.207	0.290	10	30		ACEERN
CN1CC[C@@H](N2CCC[C@@H]2C#N)C1=O	70662476	343522262	/nfs/dbraw/zinc/52/22/62/343522262.db2.gz	ZYDCHHSTYACCMB-RKDXNWHRSA-N	0	0	193.250	0.205	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H]1C#N	70662440	343522267	/nfs/dbraw/zinc/52/22/67/343522267.db2.gz	KUHYSHLVDFGJDE-HTQZYQBOSA-N	0	0	149.197	0.886	10	30		ACEERN
CN1CC[C@H](N2CCC[C@@H]2C#N)C1=O	70662475	343522271	/nfs/dbraw/zinc/52/22/71/343522271.db2.gz	ZYDCHHSTYACCMB-BDAKNGLRSA-N	0	0	193.250	0.205	10	30		ACEERN
CC(C)(O)CN1CCC[C@H]1C#N	70662458	343522281	/nfs/dbraw/zinc/52/22/81/343522281.db2.gz	LELOSNUKMLUNKX-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
N#C[C@@H]1CCCN(CCC(N)=O)C1	70663263	343522536	/nfs/dbraw/zinc/52/25/36/343522536.db2.gz	CTEALFYRZFLEFE-QMMMGPOBSA-N	0	0	181.239	0.097	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC[C@H](C#N)C1	70663258	343522600	/nfs/dbraw/zinc/52/26/00/343522600.db2.gz	KICIBQBSYXLPTL-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
N#C[C@H]1CCCN(CCC(N)=O)C1	70663262	343522690	/nfs/dbraw/zinc/52/26/90/343522690.db2.gz	CTEALFYRZFLEFE-MRVPVSSYSA-N	0	0	181.239	0.097	10	30		ACEERN
Cc1ccnn1CC=O	70685734	343524619	/nfs/dbraw/zinc/52/46/19/343524619.db2.gz	LMATZUIQSZOXLV-UHFFFAOYSA-N	0	0	124.143	0.390	10	30		ACEERN
Cc1ccn(CCC=O)n1	70685579	343524658	/nfs/dbraw/zinc/52/46/58/343524658.db2.gz	OTWUVUDWDPYGBA-UHFFFAOYSA-N	0	0	138.170	0.781	10	30		ACEERN
Cc1ccnn1C[C@@H](C)/C(N)=N/O	70685461	343524702	/nfs/dbraw/zinc/52/47/02/343524702.db2.gz	YEYGREUIYBNBKE-ZCFIWIBFSA-N	0	0	182.227	0.574	10	30		ACEERN
Cc1ccn([C@@H](C)/C(N)=N/O)n1	70685444	343524709	/nfs/dbraw/zinc/52/47/09/343524709.db2.gz	UPHANUVSAFUKCV-LURJTMIESA-N	0	0	168.200	0.499	10	30		ACEERN
Cc1ccn([C@H](C)/C(N)=N/O)n1	70685448	343524736	/nfs/dbraw/zinc/52/47/36/343524736.db2.gz	UPHANUVSAFUKCV-ZCFIWIBFSA-N	0	0	168.200	0.499	10	30		ACEERN
Cc1ccnn1CCC=O	70685709	343524769	/nfs/dbraw/zinc/52/47/69/343524769.db2.gz	VAQBMMZPZMOZMD-UHFFFAOYSA-N	0	0	138.170	0.781	10	30		ACEERN
Cc1ccn(CC=O)n1	70685605	343524805	/nfs/dbraw/zinc/52/48/05/343524805.db2.gz	RAHMVYRDWXOOHK-UHFFFAOYSA-N	0	0	124.143	0.390	10	30		ACEERN
Cc1ccnn1C[C@H](C)/C(N)=N/O	70685463	343524830	/nfs/dbraw/zinc/52/48/30/343524830.db2.gz	YEYGREUIYBNBKE-LURJTMIESA-N	0	0	182.227	0.574	10	30		ACEERN
C#CCNC(=O)[C@H](C)n1ccc(C)n1	70687888	343525241	/nfs/dbraw/zinc/52/52/41/343525241.db2.gz	DHDIKFBHLRZNJU-VIFPVBQESA-N	0	0	191.234	0.502	10	30		ACEERN
C#CCNC(=O)[C@@H](C)n1ccc(C)n1	70687891	343525355	/nfs/dbraw/zinc/52/53/55/343525355.db2.gz	DHDIKFBHLRZNJU-SECBINFHSA-N	0	0	191.234	0.502	10	30		ACEERN
Cc1c(Cl)cnn1C/C(N)=N/O	70689527	343526036	/nfs/dbraw/zinc/52/60/36/343526036.db2.gz	WKUDTLXWUFAZAQ-UHFFFAOYSA-N	0	0	188.618	0.591	10	30		ACEERN
Cc1n[nH]cc1C(=O)N(C)[C@@H](C)C#N	70705700	343525976	/nfs/dbraw/zinc/52/59/76/343525976.db2.gz	NKJZRVLPNJXRDG-LURJTMIESA-N	0	0	192.222	0.702	10	30		ACEERN
Cc1nn(C/C(N)=N/O)cc1Cl	70689487	343526067	/nfs/dbraw/zinc/52/60/67/343526067.db2.gz	RWEYJMPIUMNAJZ-UHFFFAOYSA-N	0	0	188.618	0.591	10	30		ACEERN
Cc1n[nH]cc1C(=NN)NC1CC1	70706143	343526146	/nfs/dbraw/zinc/52/61/46/343526146.db2.gz	OSZVQTQHOPDPRL-UHFFFAOYSA-N	0	0	179.227	0.090	10	30		ACEERN
Cc1n[nH]cc1C(=NN)NC(C)C	70706140	343526189	/nfs/dbraw/zinc/52/61/89/343526189.db2.gz	IGXNNRLRASDZOC-UHFFFAOYSA-N	0	0	181.243	0.336	10	30		ACEERN
CCCNC(=NN)c1c[nH]nc1C	70706137	343526254	/nfs/dbraw/zinc/52/62/54/343526254.db2.gz	OSDHTTWPUOMIPW-UHFFFAOYSA-N	0	0	181.243	0.338	10	30		ACEERN
CC(C)N(CC#N)C(N)=O	70714963	343526903	/nfs/dbraw/zinc/52/69/03/343526903.db2.gz	LEJBHJBQHFZEDX-UHFFFAOYSA-N	0	0	141.174	0.299	10	30		ACEERN
Nc1ncccc1CCC=O	70738990	343527842	/nfs/dbraw/zinc/52/78/42/343527842.db2.gz	ZJXAWZUTKSZAEO-UHFFFAOYSA-N	0	0	150.181	0.795	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CC[C@H](C)C1	70764105	343529116	/nfs/dbraw/zinc/52/91/16/343529116.db2.gz	NDXAYGZKOWUBDP-WPRPVWTQSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CC[C@H](C)C1	70764103	343529214	/nfs/dbraw/zinc/52/92/14/343529214.db2.gz	NDXAYGZKOWUBDP-WCBMZHEXSA-N	0	0	181.235	0.853	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CC[C@@H](C)C1	70764102	343529260	/nfs/dbraw/zinc/52/92/60/343529260.db2.gz	NDXAYGZKOWUBDP-PSASIEDQSA-N	0	0	181.235	0.853	10	30		ACEERN
CC(C)CN[C@@]1(C#N)CCOC1	70971273	343546082	/nfs/dbraw/zinc/54/60/82/343546082.db2.gz	APPSYNVBECMRIX-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCCOC1	71012945	343548335	/nfs/dbraw/zinc/54/83/35/343548335.db2.gz	JXHCTOCONALPRE-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CC1=C(C)C(=O)N([C@@H](C)C#N)C1=O	70800682	343532147	/nfs/dbraw/zinc/53/21/47/343532147.db2.gz	CZOCOYLZYGJOEH-YFKPBYRVSA-N	0	0	178.191	0.604	10	30		ACEERN
CC1=C(C)C(=O)N([C@@H](C)CC#N)C1=O	70800702	343532160	/nfs/dbraw/zinc/53/21/60/343532160.db2.gz	QUJZNSHQZTVCPR-LURJTMIESA-N	0	0	192.218	0.994	10	30		ACEERN
CC1=C(C)C(=O)N([C@H](C)C#N)C1=O	70800683	343532162	/nfs/dbraw/zinc/53/21/62/343532162.db2.gz	CZOCOYLZYGJOEH-RXMQYKEDSA-N	0	0	178.191	0.604	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)C(C)=C(C)C1=O	70800687	343532164	/nfs/dbraw/zinc/53/21/64/343532164.db2.gz	MMAPVNCCMBVOER-QMMMGPOBSA-N	0	0	192.218	0.994	10	30		ACEERN
CC1=C(C)C(=O)N(CC#N)C1=O	70800679	343532192	/nfs/dbraw/zinc/53/21/92/343532192.db2.gz	NRVAXNVDWOTZNC-UHFFFAOYSA-N	0	0	164.164	0.215	10	30		ACEERN
CC1=C(C)C(=O)N(CCCC#N)C1=O	70800706	343532212	/nfs/dbraw/zinc/53/22/12/343532212.db2.gz	SMFGVKPTLGAXBX-UHFFFAOYSA-N	0	0	192.218	0.995	10	30		ACEERN
CC[C@H](C#N)N1C(=O)C(C)=C(C)C1=O	70800690	343532230	/nfs/dbraw/zinc/53/22/30/343532230.db2.gz	MMAPVNCCMBVOER-MRVPVSSYSA-N	0	0	192.218	0.994	10	30		ACEERN
CC1=C(C)C(=O)N(C[C@@H](C)C#N)C1=O	70800711	343532236	/nfs/dbraw/zinc/53/22/36/343532236.db2.gz	JZVCCNJWFFRJLQ-LURJTMIESA-N	0	0	192.218	0.851	10	30		ACEERN
CC1=C(C)C(=O)N(C(C)(C)C#N)C1=O	70800680	343532244	/nfs/dbraw/zinc/53/22/44/343532244.db2.gz	KLPFVEAOARABNW-UHFFFAOYSA-N	0	0	192.218	0.994	10	30		ACEERN
CC1=C(C)C(=O)N(CCC#N)C1=O	70800709	343532366	/nfs/dbraw/zinc/53/23/66/343532366.db2.gz	WEJJBEOMHPXQKP-UHFFFAOYSA-N	0	0	178.191	0.605	10	30		ACEERN
C=C(Cl)CN1CC(O)C1	70797994	343532370	/nfs/dbraw/zinc/53/23/70/343532370.db2.gz	FHIGJHTVBHSDQK-UHFFFAOYSA-N	0	0	147.605	0.415	10	30		ACEERN
CC1=C(C)C(=O)N(C[C@H](C)C#N)C1=O	70800712	343533036	/nfs/dbraw/zinc/53/30/36/343533036.db2.gz	JZVCCNJWFFRJLQ-ZCFIWIBFSA-N	0	0	192.218	0.851	10	30		ACEERN
COC(=O)C#Cc1c[nH]nc1C	70834965	343535711	/nfs/dbraw/zinc/53/57/11/343535711.db2.gz	DHAOWSPBIMALFJ-UHFFFAOYSA-N	0	0	164.164	0.243	10	30		ACEERN
COC(=O)C#CCC1CC1	70835030	343535748	/nfs/dbraw/zinc/53/57/48/343535748.db2.gz	QAUSIXULJSWEDA-UHFFFAOYSA-N	0	0	138.166	0.963	10	30		ACEERN
CCOCC#CC(=O)OC	70835490	343536110	/nfs/dbraw/zinc/53/61/10/343536110.db2.gz	TUQIKRYVPVNXAK-UHFFFAOYSA-N	0	0	142.154	0.199	10	30		ACEERN
Cc1ncsc1CN/C(N)=N/O	70838516	343536531	/nfs/dbraw/zinc/53/65/31/343536531.db2.gz	VIZIRARTWYGZLW-UHFFFAOYSA-N	0	0	186.240	0.245	10	30		ACEERN
C=C(C)CN1CC(O)C1	70839600	343536870	/nfs/dbraw/zinc/53/68/70/343536870.db2.gz	PXXZAMKGMQRHFH-UHFFFAOYSA-N	0	0	127.187	0.239	10	30		ACEERN
OC1CN(CC#Cc2ccccc2)C1	70841456	343537363	/nfs/dbraw/zinc/53/73/63/343537363.db2.gz	PNFYIWYEKNSJFR-UHFFFAOYSA-N	0	0	187.242	0.715	10	30		ACEERN
C=C(Br)CN1CC(O)C1	70841043	343537417	/nfs/dbraw/zinc/53/74/17/343537417.db2.gz	NKGOKTMFIJJQTO-UHFFFAOYSA-N	0	0	192.056	0.572	10	30		ACEERN
C[C@H](C#N)C(=O)NCc1ccnn1C	70906043	343540752	/nfs/dbraw/zinc/54/07/52/343540752.db2.gz	OYEFCAGXVBJGMN-SSDOTTSWSA-N	0	0	192.222	0.196	10	30		ACEERN
Cn1nccc1CNCC#N	70904897	343540758	/nfs/dbraw/zinc/54/07/58/343540758.db2.gz	QCAKZLOVNWDVJF-UHFFFAOYSA-N	0	0	150.185	0.033	10	30		ACEERN
C[C@@H](C#N)NCc1ccnn1C	70904638	343540850	/nfs/dbraw/zinc/54/08/50/343540850.db2.gz	AKWWYOXPPMIGEH-ZETCQYMHSA-N	0	0	164.212	0.422	10	30		ACEERN
C[C@@H](C#N)C(=O)NCc1ccnn1C	70906039	343540918	/nfs/dbraw/zinc/54/09/18/343540918.db2.gz	OYEFCAGXVBJGMN-ZETCQYMHSA-N	0	0	192.222	0.196	10	30		ACEERN
C[C@H](C#N)NCc1ccnn1C	70904642	343541012	/nfs/dbraw/zinc/54/10/12/343541012.db2.gz	AKWWYOXPPMIGEH-SSDOTTSWSA-N	0	0	164.212	0.422	10	30		ACEERN
O=c1sccn1C[C@@H]1CO1	70914420	343541328	/nfs/dbraw/zinc/54/13/28/343541328.db2.gz	RXKPVVFFPUROKO-RXMQYKEDSA-N	0	0	157.194	0.309	10	30		ACEERN
C#CCN1C(=O)c2ccncc2C1=O	70906664	343541342	/nfs/dbraw/zinc/54/13/42/343541342.db2.gz	YGOKIUXFWITEQS-UHFFFAOYSA-N	0	0	186.170	0.311	10	30		ACEERN
C[C@@H](C#N)N(C)S(=O)(=O)C1CC1	70908630	343541356	/nfs/dbraw/zinc/54/13/56/343541356.db2.gz	KJWQMOZKNSAKHG-LURJTMIESA-N	0	0	188.252	0.322	10	30		ACEERN
O=c1sccn1C[C@H]1CO1	70914423	343541374	/nfs/dbraw/zinc/54/13/74/343541374.db2.gz	RXKPVVFFPUROKO-YFKPBYRVSA-N	0	0	157.194	0.309	10	30		ACEERN
Cc1cccnc1CN/C(N)=N/O	70909755	343541449	/nfs/dbraw/zinc/54/14/49/343541449.db2.gz	UTXAFFOXILFXQN-UHFFFAOYSA-N	0	0	180.211	0.184	10	30		ACEERN
CC(C)(C#N)NS(=O)(=O)C1CC1	70908522	343541458	/nfs/dbraw/zinc/54/14/58/343541458.db2.gz	ZLUSVDXREDFCNF-UHFFFAOYSA-N	0	0	188.252	0.370	10	30		ACEERN
C[C@H](C#N)N(C)S(=O)(=O)C1CC1	70908635	343541558	/nfs/dbraw/zinc/54/15/58/343541558.db2.gz	KJWQMOZKNSAKHG-ZCFIWIBFSA-N	0	0	188.252	0.322	10	30		ACEERN
N#CCCn1ccsc1=O	70914457	343541779	/nfs/dbraw/zinc/54/17/79/343541779.db2.gz	DYLVGSHQLFOVCH-UHFFFAOYSA-N	0	0	154.194	0.823	10	30		ACEERN
Cc1sc(=O)n(CC=O)c1C	70915330	343541782	/nfs/dbraw/zinc/54/17/82/343541782.db2.gz	BHBQDSWCWMQSEE-UHFFFAOYSA-N	0	0	171.221	0.726	10	30		ACEERN
Cc1sc(=O)n(C[C@H]2CO2)c1C	70915113	343541968	/nfs/dbraw/zinc/54/19/68/343541968.db2.gz	RDLUFOUCMIMPNI-ZETCQYMHSA-N	0	0	185.248	0.925	10	30		ACEERN
O=CCn1ccsc1=O	70914768	343541998	/nfs/dbraw/zinc/54/19/98/343541998.db2.gz	COYQZUODBUDPIS-UHFFFAOYSA-N	0	0	143.167	0.109	10	30		ACEERN
O=CCCn1ccsc1=O	70914763	343542087	/nfs/dbraw/zinc/54/20/87/343542087.db2.gz	RYNYKCABGGTRIL-UHFFFAOYSA-N	0	0	157.194	0.499	10	30		ACEERN
C#CC[C@]1(O)CCOC1	70962849	343544886	/nfs/dbraw/zinc/54/48/86/343544886.db2.gz	IEGHGEAYJMZHGD-ZETCQYMHSA-N	0	0	126.155	0.161	10	30		ACEERN
C#CC[C@@]1(O)CCOC1	70962852	343544860	/nfs/dbraw/zinc/54/48/60/343544860.db2.gz	IEGHGEAYJMZHGD-SSDOTTSWSA-N	0	0	126.155	0.161	10	30		ACEERN
C#CCCNC(=O)C(C)C	70972272	343546011	/nfs/dbraw/zinc/54/60/11/343546011.db2.gz	OOIVUPWFEDRBOZ-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
CC(C)N[C@]1(C#N)CCOC1	70971114	343546021	/nfs/dbraw/zinc/54/60/21/343546021.db2.gz	SYTABHIARPMUGQ-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@@]1(C#N)CCOC1	70971102	343546024	/nfs/dbraw/zinc/54/60/24/343546024.db2.gz	KNPVLCCMHYEQLN-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
CCCN[C@@]1(C#N)CCOC1	70971108	343546159	/nfs/dbraw/zinc/54/61/59/343546159.db2.gz	HCSCEQAZBSGONV-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#C[C@@]1(NCC(F)(F)F)CCOC1	70992763	343546161	/nfs/dbraw/zinc/54/61/61/343546161.db2.gz	ODYVWWNOQKIOCR-LURJTMIESA-N	0	0	194.156	0.821	10	30		ACEERN
N#C[C@@]1(NC[C@@H]2CCCO2)CCOC1	70971295	343546229	/nfs/dbraw/zinc/54/62/29/343546229.db2.gz	XDZKQQJHANXFNW-UWVGGRQHSA-N	0	0	196.250	0.438	10	30		ACEERN
CC(=O)N[C@H](C#N)C1CC1	70976106	343546234	/nfs/dbraw/zinc/54/62/34/343546234.db2.gz	BXOPPFJJIYUGEL-SSDOTTSWSA-N	0	0	138.170	0.425	10	30		ACEERN
CCCN[C@]1(C#N)CCOC1	70971105	343546264	/nfs/dbraw/zinc/54/62/64/343546264.db2.gz	HCSCEQAZBSGONV-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
N#C[C@@]1(NC[C@H]2CCCO2)CCOC1	70971292	343546267	/nfs/dbraw/zinc/54/62/67/343546267.db2.gz	XDZKQQJHANXFNW-ZJUUUORDSA-N	0	0	196.250	0.438	10	30		ACEERN
N#C[C@]1(NC2CC2)CCOC1	70971127	343546271	/nfs/dbraw/zinc/54/62/71/343546271.db2.gz	VVTLYJGPKHUQCI-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
CC(C)CN[C@]1(C#N)CCOC1	70971270	343546274	/nfs/dbraw/zinc/54/62/74/343546274.db2.gz	APPSYNVBECMRIX-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
N#C[C@]1(NCC2CC2)CCOC1	70992733	343546299	/nfs/dbraw/zinc/54/62/99/343546299.db2.gz	LTJKOHPWKRPUEK-SECBINFHSA-N	0	0	166.224	0.669	10	30		ACEERN
N#C[C@@]1(NCC2CC2)CCOC1	70992731	343546301	/nfs/dbraw/zinc/54/63/01/343546301.db2.gz	LTJKOHPWKRPUEK-VIFPVBQESA-N	0	0	166.224	0.669	10	30		ACEERN
C#CCCNC(=O)CCC	70972268	343546319	/nfs/dbraw/zinc/54/63/19/343546319.db2.gz	WVFDGGZAHZTQED-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
N#C[C@]1(NC[C@H]2CCCO2)CCOC1	70971298	343546377	/nfs/dbraw/zinc/54/63/77/343546377.db2.gz	XDZKQQJHANXFNW-NXEZZACHSA-N	0	0	196.250	0.438	10	30		ACEERN
C=CCN[C@]1(C#N)CCOC1	70992785	343546405	/nfs/dbraw/zinc/54/64/05/343546405.db2.gz	HQGMWDKWTZRPCO-QMMMGPOBSA-N	0	0	152.197	0.445	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCOC1	70971124	343546413	/nfs/dbraw/zinc/54/64/13/343546413.db2.gz	VVTLYJGPKHUQCI-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
C#CCCNC(=O)CC	70972270	343546421	/nfs/dbraw/zinc/54/64/21/343546421.db2.gz	IXBAMBOADLYNTI-UHFFFAOYSA-N	0	0	125.171	0.536	10	30		ACEERN
N#C[C@]1(NCC(F)(F)F)CCOC1	70992761	343546434	/nfs/dbraw/zinc/54/64/34/343546434.db2.gz	ODYVWWNOQKIOCR-ZCFIWIBFSA-N	0	0	194.156	0.821	10	30		ACEERN
C=CCN[C@@]1(C#N)CCOC1	70992787	343546437	/nfs/dbraw/zinc/54/64/37/343546437.db2.gz	HQGMWDKWTZRPCO-MRVPVSSYSA-N	0	0	152.197	0.445	10	30		ACEERN
CC(=O)N[C@@H](C#N)C1CC1	70976104	343546449	/nfs/dbraw/zinc/54/64/49/343546449.db2.gz	BXOPPFJJIYUGEL-ZETCQYMHSA-N	0	0	138.170	0.425	10	30		ACEERN
N#C[C@]1(NC[C@@H]2CCCO2)CCOC1	70971302	343546450	/nfs/dbraw/zinc/54/64/50/343546450.db2.gz	XDZKQQJHANXFNW-VHSXEESVSA-N	0	0	196.250	0.438	10	30		ACEERN
CC(C)N[C@@]1(C#N)CCOC1	70971118	343546451	/nfs/dbraw/zinc/54/64/51/343546451.db2.gz	SYTABHIARPMUGQ-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@]1(C#N)CCOC1	70971097	343546468	/nfs/dbraw/zinc/54/64/68/343546468.db2.gz	KNPVLCCMHYEQLN-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
N#C[C@]1(N2CCOCC2)CCOC1	70993272	343546633	/nfs/dbraw/zinc/54/66/33/343546633.db2.gz	PYYFMLPZYXGXGR-SECBINFHSA-N	0	0	182.223	0.001	10	30		ACEERN
C=C(Cl)CN1CCN(CC#N)CC1	70994844	343546751	/nfs/dbraw/zinc/54/67/51/343546751.db2.gz	FNFZBFNWBCHNND-UHFFFAOYSA-N	0	0	199.685	0.880	10	30		ACEERN
CCC(=O)N1CCN([C@H](C)C#N)CC1	70994997	343546968	/nfs/dbraw/zinc/54/69/68/343546968.db2.gz	IRODXVFWSDWNIA-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
N#C[C@@]1(N2CCOCC2)CCOC1	70993275	343547003	/nfs/dbraw/zinc/54/70/03/343547003.db2.gz	PYYFMLPZYXGXGR-VIFPVBQESA-N	0	0	182.223	0.001	10	30		ACEERN
N#Cc1ccc(CNC(N)=O)c(F)c1	71010510	343547886	/nfs/dbraw/zinc/54/78/86/343547886.db2.gz	LGAZMRKPJILMPG-UHFFFAOYSA-N	0	0	193.181	0.866	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCCOC1	71012942	343548334	/nfs/dbraw/zinc/54/83/34/343548334.db2.gz	JXHCTOCONALPRE-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
N#CCN[C@H]1CCCOC1	71013375	343548325	/nfs/dbraw/zinc/54/83/25/343548325.db2.gz	CCZQOAWEWGLGIP-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCCOC1	71012946	343548361	/nfs/dbraw/zinc/54/83/61/343548361.db2.gz	JXHCTOCONALPRE-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
N#CCN[C@@H]1CCCOC1	71013376	343548455	/nfs/dbraw/zinc/54/84/55/343548455.db2.gz	CCZQOAWEWGLGIP-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCCOC1	71012949	343548513	/nfs/dbraw/zinc/54/85/13/343548513.db2.gz	JXHCTOCONALPRE-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H]1CCCOC1	71023873	343549018	/nfs/dbraw/zinc/54/90/18/343549018.db2.gz	LFGCOTSLOYTHQN-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@@H]1CCCOC1	71023867	343549039	/nfs/dbraw/zinc/54/90/39/343549039.db2.gz	LFGCOTSLOYTHQN-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@H]1CCCOC1	71023872	343549041	/nfs/dbraw/zinc/54/90/41/343549041.db2.gz	LFGCOTSLOYTHQN-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H]1CCCOC1	71023870	343549078	/nfs/dbraw/zinc/54/90/78/343549078.db2.gz	LFGCOTSLOYTHQN-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
Cc1nnc(SC[C@@H]2CO2)n1C	71137211	343550607	/nfs/dbraw/zinc/55/06/07/343550607.db2.gz	FFHDDYALWLHCKT-LURJTMIESA-N	0	0	185.252	0.614	10	30		ACEERN
Cc1nnc(SCC=O)n1C	71084827	343550824	/nfs/dbraw/zinc/55/08/24/343550824.db2.gz	MIZCGOHSYJRNQO-UHFFFAOYSA-N	0	0	171.225	0.415	10	30		ACEERN
Cc1nnc(SC[C@H]2CO2)n1C	71137212	343550839	/nfs/dbraw/zinc/55/08/39/343550839.db2.gz	FFHDDYALWLHCKT-ZCFIWIBFSA-N	0	0	185.252	0.614	10	30		ACEERN
Cc1nnc(SC[C@H](N)C#N)n1C	71125011	343550853	/nfs/dbraw/zinc/55/08/53/343550853.db2.gz	SOIIUKOVXXMAAC-ZCFIWIBFSA-N	0	0	197.267	0.067	10	30		ACEERN
Cc1nnc(SC[C@@H](N)C#N)n1C	71125013	343550991	/nfs/dbraw/zinc/55/09/91/343550991.db2.gz	SOIIUKOVXXMAAC-LURJTMIESA-N	0	0	197.267	0.067	10	30		ACEERN
Cc1c(C(=O)/C=C/N(C)C)nnn1C	71405173	343552529	/nfs/dbraw/zinc/55/25/29/343552529.db2.gz	XAOPUQAELOXAHI-AATRIKPKSA-N	0	0	194.238	0.382	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnccn1	71496976	343554630	/nfs/dbraw/zinc/55/46/30/343554630.db2.gz	VYDUWSDTJISXGD-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
C#CCn1c(=O)oc2cccnc21	71527458	343556538	/nfs/dbraw/zinc/55/65/38/343556538.db2.gz	ZTLFOZTVUOECDB-UHFFFAOYSA-N	0	0	174.159	0.623	10	30		ACEERN
C[C@H](C(=O)OC(C)(C)C)[C@@H](N)C#N	71609595	343557120	/nfs/dbraw/zinc/55/71/20/343557120.db2.gz	WTDQOCXXUUNNQK-BQBZGAKWSA-N	0	0	184.239	0.815	10	30		ACEERN
CC1(C)C=CC(=O)[C@@H](O)C1	71773853	343557624	/nfs/dbraw/zinc/55/76/24/343557624.db2.gz	FKWQACMGUFRZGS-ZETCQYMHSA-N	0	0	140.182	0.903	10	30		ACEERN
N#C[C@@H](N)CC1CC1	72208566	343562830	/nfs/dbraw/zinc/56/28/30/343562830.db2.gz	MGLRKAJKQXEANF-LURJTMIESA-N	0	0	110.160	0.637	10	30		ACEERN
N#C[C@H](N)CC1CC1	72208567	343563167	/nfs/dbraw/zinc/56/31/67/343563167.db2.gz	MGLRKAJKQXEANF-ZCFIWIBFSA-N	0	0	110.160	0.637	10	30		ACEERN
Cc1nccc(C#N)c1N	72231200	343566825	/nfs/dbraw/zinc/56/68/25/343566825.db2.gz	BDWOUODZXCPTAF-UHFFFAOYSA-N	0	0	133.154	0.844	10	30		ACEERN
Cc1cc(C#N)c(O)cn1	72231227	343566864	/nfs/dbraw/zinc/56/68/64/343566864.db2.gz	LALXTLMQBKBUQU-UHFFFAOYSA-N	0	0	134.138	0.967	10	30		ACEERN
N#CC[C@@H]1CCOC1=O	72266049	343568081	/nfs/dbraw/zinc/56/80/81/343568081.db2.gz	FYJUMPJLALYHNN-RXMQYKEDSA-N	0	0	125.127	0.463	10	30		ACEERN
CC[C@H](C(=O)C=CN(C)C)C(=O)OC	72416186	343570308	/nfs/dbraw/zinc/57/03/08/343570308.db2.gz	SJVULWKMPRAXRY-HYDMIIDASA-N	0	0	199.250	0.830	10	30		ACEERN
C=CCNC(=O)c1cocn1	74695371	343573171	/nfs/dbraw/zinc/57/31/71/343573171.db2.gz	HEWXVQMHBBGYNX-UHFFFAOYSA-N	0	0	152.153	0.590	10	30		ACEERN
COC(=O)CN(C)CC(C)(C)C#N	75576602	343577570	/nfs/dbraw/zinc/57/75/70/343577570.db2.gz	HDOPKRVSWZRIHV-UHFFFAOYSA-N	0	0	184.239	0.641	10	30		ACEERN
CC1=NC2C(=O)C=CC(=O)[C@H]2N1C	75568313	343577828	/nfs/dbraw/zinc/57/78/28/343577828.db2.gz	FMSMATIKFXSIMH-SECBINFHSA-N	0	0	178.191	0.627	10	30		ACEERN
C=C(C)C(=O)NC(=O)/C=C/C	78195204	343581859	/nfs/dbraw/zinc/58/18/59/343581859.db2.gz	LOQCBOUDWPSCQW-SNAWJCMRSA-N	0	0	153.181	0.781	10	30		ACEERN
Cc1c[nH]nc1CC#N	78445136	343583153	/nfs/dbraw/zinc/58/31/53/343583153.db2.gz	YKUBPLFXKHSHEJ-UHFFFAOYSA-N	0	0	121.143	0.784	10	30		ACEERN
CCCC(=O)O[C@@H](C)C=O	78419137	343583331	/nfs/dbraw/zinc/58/33/31/343583331.db2.gz	JXOVRINZELLEBR-LURJTMIESA-N	0	0	144.170	0.917	10	30		ACEERN
C[C@@H](O)CCNc1nccnc1C#N	78771747	343585288	/nfs/dbraw/zinc/58/52/88/343585288.db2.gz	IZQGVYFCALUZPZ-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
N#Cc1cccc(CC(N)=O)c1	79604208	343589691	/nfs/dbraw/zinc/58/96/91/343589691.db2.gz	LIYHLWFHUGCWOG-UHFFFAOYSA-N	0	0	160.176	0.586	10	30		ACEERN
C[C@@H](O)CCNC(=O)C(C)(C)C#N	80047865	343590377	/nfs/dbraw/zinc/59/03/77/343590377.db2.gz	LQIMFHPBMBUXLM-SSDOTTSWSA-N	0	0	184.239	0.423	10	30		ACEERN
C=CCCC(=O)NCC[C@@H](C)O	80114886	343590795	/nfs/dbraw/zinc/59/07/95/343590795.db2.gz	DWDBRGDFZAPXBR-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
CCC[C@@H]1O[C@H]1COS(C)(=O)=O	80401327	343591482	/nfs/dbraw/zinc/59/14/82/343591482.db2.gz	ZTLOPKCSMIYEOD-BQBZGAKWSA-N	0	0	194.252	0.530	10	30		ACEERN
COCC(=O)N(CC#N)C1CCCC1	80212028	343591563	/nfs/dbraw/zinc/59/15/63/343591563.db2.gz	HGRUCWBEFVOKLS-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C#C[C@@](C)(O)C[C@H]1CO1	80810802	343592243	/nfs/dbraw/zinc/59/22/43/343592243.db2.gz	UCYWNUCRANQOJH-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C=CCOC/C=C\CO	81150063	343593213	/nfs/dbraw/zinc/59/32/13/343593213.db2.gz	SROHPBMGBBQICW-ARJAWSKDSA-N	0	0	128.171	0.738	10	30		ACEERN
C[C@@H](Nc1cccc(C#N)n1)C(N)=O	81595480	343594168	/nfs/dbraw/zinc/59/41/68/343594168.db2.gz	FEAUIULGVKVPHI-ZCFIWIBFSA-N	0	0	190.206	0.239	10	30		ACEERN
C=C[C@H](O)C(C)(C)CO	82029118	343595111	/nfs/dbraw/zinc/59/51/11/343595111.db2.gz	ZAVXOVSJAHSKLQ-LURJTMIESA-N	0	0	130.187	0.552	10	30		ACEERN
C=CCCCOCCO	82075891	343595428	/nfs/dbraw/zinc/59/54/28/343595428.db2.gz	MIAMQROINYAJHA-UHFFFAOYSA-N	0	0	130.187	0.962	10	30		ACEERN
C=CC[C@@H](O)[C@H](C)CO	82175806	343595872	/nfs/dbraw/zinc/59/58/72/343595872.db2.gz	XIOWAZGQENSIGN-RNFRBKRXSA-N	0	0	130.187	0.552	10	30		ACEERN
CCN(CC#N)C(=O)CCCOC	82261462	343596988	/nfs/dbraw/zinc/59/69/88/343596988.db2.gz	GPNJUYNFYIZWNQ-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
N#CCNC(=O)C[C@@H]1CCCO1	82294124	343597938	/nfs/dbraw/zinc/59/79/38/343597938.db2.gz	DFVZLZJDQBDAGQ-ZETCQYMHSA-N	0	0	168.196	0.195	10	30		ACEERN
COCCCC(=O)N[C@H](C)C#N	82303820	343598529	/nfs/dbraw/zinc/59/85/29/343598529.db2.gz	UPWLEEHZQRMPTC-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
C[C@H](C#N)NC(=O)CC[C@H]1CCCO1	82303828	343598549	/nfs/dbraw/zinc/59/85/49/343598549.db2.gz	JVSSSLVTEBFEIW-RKDXNWHRSA-N	0	0	196.250	0.974	10	30		ACEERN
CCOCCCC(=O)N[C@H](C)C#N	82303822	343598628	/nfs/dbraw/zinc/59/86/28/343598628.db2.gz	HJOVKRWDMPYXAU-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CCn1nc(C)cc1C(=O)NCC#N	82367205	343599069	/nfs/dbraw/zinc/59/90/69/343599069.db2.gz	FGSNWOTVGFDWSA-UHFFFAOYSA-N	0	0	192.222	0.465	10	30		ACEERN
C=CCNC(=O)CCOC	82389342	343600263	/nfs/dbraw/zinc/60/02/63/343600263.db2.gz	GCMLMUFZODGPOG-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
C[C@H](C#N)C(=O)c1cnn(C)c1	82404658	343601841	/nfs/dbraw/zinc/60/18/41/343601841.db2.gz	ZGGBWGUTXCIHJH-ZCFIWIBFSA-N	0	0	163.180	0.762	10	30		ACEERN
C=CCNC(=O)CCOCC	82409872	343602263	/nfs/dbraw/zinc/60/22/63/343602263.db2.gz	FPFSXVJDPASDJN-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
COCC(=O)NCCCCC#N	82425029	343603523	/nfs/dbraw/zinc/60/35/23/343603523.db2.gz	FCLRAKXABFFIPP-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
CS(=O)(=O)NCCCCC#N	82425224	343603715	/nfs/dbraw/zinc/60/37/15/343603715.db2.gz	AOVMMRPAOKNFPX-UHFFFAOYSA-N	0	0	176.241	0.229	10	30		ACEERN
CN(CCC#N)C[C@@H]1CN(C)CCO1	82462819	343604164	/nfs/dbraw/zinc/60/41/64/343604164.db2.gz	ANAAUSYTINCMCT-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
CN(CCC#N)C[C@H]1CN(C)CCO1	82462821	343604212	/nfs/dbraw/zinc/60/42/12/343604212.db2.gz	ANAAUSYTINCMCT-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N1CCO[C@H](C#N)C1	82473531	343604608	/nfs/dbraw/zinc/60/46/08/343604608.db2.gz	AFANAQHKYQMMAR-YIZRAAEISA-N	0	0	194.234	0.393	10	30		ACEERN
CCNC(=O)c1ccc(C#N)cn1	82563367	343606369	/nfs/dbraw/zinc/60/63/69/343606369.db2.gz	BDZODOQRAQUCLU-UHFFFAOYSA-N	0	0	175.191	0.703	10	30		ACEERN
CNC(=O)c1ccc(C#N)cn1	82563410	343606398	/nfs/dbraw/zinc/60/63/98/343606398.db2.gz	FXSGQZGWHUZEPU-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
C[C@H](C#N)C(=O)NCc1cscn1	82626805	343608521	/nfs/dbraw/zinc/60/85/21/343608521.db2.gz	ZMVCSTYBTJNJQA-ZCFIWIBFSA-N	0	0	195.247	0.919	10	30		ACEERN
C[C@@H](C#N)C(=O)NCc1cscn1	82626804	343608666	/nfs/dbraw/zinc/60/86/66/343608666.db2.gz	ZMVCSTYBTJNJQA-LURJTMIESA-N	0	0	195.247	0.919	10	30		ACEERN
COCC(=O)N[C@@H](C#N)C(C)C	82681561	343609550	/nfs/dbraw/zinc/60/95/50/343609550.db2.gz	HBGCJTKHKBPHSN-ZETCQYMHSA-N	0	0	170.212	0.297	10	30		ACEERN
CCN(CC#N)C[C@@H](O)C(F)(F)F	82681211	343609610	/nfs/dbraw/zinc/60/96/10/343609610.db2.gz	DWPYNHMTJGWGJE-ZCFIWIBFSA-N	0	0	196.172	0.755	10	30		ACEERN
COCC(=O)N[C@H](C#N)C(C)C	82681560	343609646	/nfs/dbraw/zinc/60/96/46/343609646.db2.gz	HBGCJTKHKBPHSN-SSDOTTSWSA-N	0	0	170.212	0.297	10	30		ACEERN
CN(CC#N)Cc1ccnc(C#N)c1	82668626	343609682	/nfs/dbraw/zinc/60/96/82/343609682.db2.gz	AJJDEGITEYGBDU-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
N#CCCCSC[C@@H](O)CO	82693302	343610852	/nfs/dbraw/zinc/61/08/52/343610852.db2.gz	UMZFSERZGBYCGI-ZETCQYMHSA-N	0	0	175.253	0.377	10	30		ACEERN
COC[C@H](C)Nc1cnc(C#N)cn1	82713761	343611622	/nfs/dbraw/zinc/61/16/22/343611622.db2.gz	KCUUFTNQBIERCC-ZETCQYMHSA-N	0	0	192.222	0.795	10	30		ACEERN
C[C@@H](O)CCNC(=O)C1(C#N)CCC1	82730613	343611992	/nfs/dbraw/zinc/61/19/92/343611992.db2.gz	STSQFWRWOKTIIG-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H](C#N)[S@@](C)=O	82789461	343612342	/nfs/dbraw/zinc/61/23/42/343612342.db2.gz	CCSJMLZJIJPBLP-FFWSUHOLSA-N	0	0	117.173	0.277	10	30		ACEERN
C[C@H](C#N)[S@](C)=O	82789458	343612503	/nfs/dbraw/zinc/61/25/03/343612503.db2.gz	CCSJMLZJIJPBLP-CLZZGJSISA-N	0	0	117.173	0.277	10	30		ACEERN
C[C@H](C#N)[S@@](C)=O	82789463	343612558	/nfs/dbraw/zinc/61/25/58/343612558.db2.gz	CCSJMLZJIJPBLP-FBCQKBJTSA-N	0	0	117.173	0.277	10	30		ACEERN
C[C@@H](C#N)[S@](C)=O	82789456	343612622	/nfs/dbraw/zinc/61/26/22/343612622.db2.gz	CCSJMLZJIJPBLP-MHTLYPKNSA-N	0	0	117.173	0.277	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC[C@@H](C)O	82997356	343616158	/nfs/dbraw/zinc/61/61/58/343616158.db2.gz	BCHCXGXGQMQYOD-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@@H](O)CCNc1cnc(C#N)cn1	82997635	343616243	/nfs/dbraw/zinc/61/62/43/343616243.db2.gz	LWTSEKMULGUMMJ-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C[C@@H](O)CCNC(=O)[C@H](C)C#N	82997360	343616252	/nfs/dbraw/zinc/61/62/52/343616252.db2.gz	BCHCXGXGQMQYOD-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
CC[C@H](C#N)C(=O)NCC[C@@H](C)O	82997364	343616283	/nfs/dbraw/zinc/61/62/83/343616283.db2.gz	NBHSMLYSTLAWOV-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](O)CCNc1cnc(C#N)cn1	82997633	343616293	/nfs/dbraw/zinc/61/62/93/343616293.db2.gz	LWTSEKMULGUMMJ-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
COCCCn1ccnc1C#N	83119797	343616549	/nfs/dbraw/zinc/61/65/49/343616549.db2.gz	NQGUKQNJWLBMQC-UHFFFAOYSA-N	0	0	165.196	0.791	10	30		ACEERN
CN(CC#N)C(=O)c1ccncc1F	83094074	343616703	/nfs/dbraw/zinc/61/67/03/343616703.db2.gz	BNEVBHSBMQOLPO-UHFFFAOYSA-N	0	0	193.181	0.816	10	30		ACEERN
C=CCNS(=O)(=O)CC1CC1	83140105	343616881	/nfs/dbraw/zinc/61/68/81/343616881.db2.gz	XZILDQQJZZOAGP-UHFFFAOYSA-N	0	0	175.253	0.502	10	30		ACEERN
COC(=O)CCCCNC(=O)CC#N	83342890	343618694	/nfs/dbraw/zinc/61/86/94/343618694.db2.gz	OJZFBRYBWWIETM-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
CC(C)(O)CNc1cnc(C#N)cn1	83466536	343620356	/nfs/dbraw/zinc/62/03/56/343620356.db2.gz	IMQGRRCVKBHDKV-UHFFFAOYSA-N	0	0	192.222	0.531	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)C[C@@H]1CCCO1	83523661	343620708	/nfs/dbraw/zinc/62/07/08/343620708.db2.gz	GIAYDNYTLXWGEO-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C[C@@H]1CCCO1	83523660	343620832	/nfs/dbraw/zinc/62/08/32/343620832.db2.gz	GIAYDNYTLXWGEO-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)C[C@H]1CCCO1	83523662	343620977	/nfs/dbraw/zinc/62/09/77/343620977.db2.gz	GIAYDNYTLXWGEO-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)C[C@H]1CCCO1	83523663	343621059	/nfs/dbraw/zinc/62/10/59/343621059.db2.gz	GIAYDNYTLXWGEO-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
N#Cc1ncn(CC[C@@H]2CCCO2)n1	83531123	343621368	/nfs/dbraw/zinc/62/13/68/343621368.db2.gz	FOHVNXPIFMTMSO-QMMMGPOBSA-N	0	0	192.222	0.719	10	30		ACEERN
Cc1nnsc1C(=O)N[C@H](C)C#N	83575272	343621438	/nfs/dbraw/zinc/62/14/38/343621438.db2.gz	AIDGUDBMCNMPAZ-SCSAIBSYSA-N	0	0	196.235	0.488	10	30		ACEERN
N#Cc1ncn(CC[C@H]2CCCO2)n1	83531124	343621498	/nfs/dbraw/zinc/62/14/98/343621498.db2.gz	FOHVNXPIFMTMSO-MRVPVSSYSA-N	0	0	192.222	0.719	10	30		ACEERN
CCn1ncnc1CN(C)CC#N	83978554	343629420	/nfs/dbraw/zinc/62/94/20/343629420.db2.gz	BQTWENYFAOPYNH-UHFFFAOYSA-N	0	0	179.227	0.253	10	30		ACEERN
CC(C)n1ncnc1CN(C)CC#N	83978553	343629507	/nfs/dbraw/zinc/62/95/07/343629507.db2.gz	IDGGYKLYEAONBE-UHFFFAOYSA-N	0	0	193.254	0.814	10	30		ACEERN
COC(=O)[C@@H](C1CC1)N(C)CCC#N	84093052	343631053	/nfs/dbraw/zinc/63/10/53/343631053.db2.gz	SNARNAKYDBQFNH-SECBINFHSA-N	0	0	196.250	0.783	10	30		ACEERN
COC(=O)[C@H](C1CC1)N(C)CCC#N	84093050	343631114	/nfs/dbraw/zinc/63/11/14/343631114.db2.gz	SNARNAKYDBQFNH-VIFPVBQESA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](CO)CSCC#N	84211675	343631602	/nfs/dbraw/zinc/63/16/02/343631602.db2.gz	DLWBINBYFUVMPY-ZCFIWIBFSA-N	0	0	145.227	0.872	10	30		ACEERN
C[C@@H](CO)CSCC#N	84211674	343631732	/nfs/dbraw/zinc/63/17/32/343631732.db2.gz	DLWBINBYFUVMPY-LURJTMIESA-N	0	0	145.227	0.872	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCC[C@@H]1O	84239069	343632921	/nfs/dbraw/zinc/63/29/21/343632921.db2.gz	KTPQKRYOLURCMA-YUMQZZPRSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@H]1CCC[C@@H]1O	84239076	343633123	/nfs/dbraw/zinc/63/31/23/343633123.db2.gz	VDMLCQOAHRVOOF-VGMNWLOBSA-N	0	0	196.250	0.423	10	30		ACEERN
N#CCC(=O)NC[C@H]1CCC[C@H]1O	84239055	343633193	/nfs/dbraw/zinc/63/31/93/343633193.db2.gz	KTPQKRYOLURCMA-HTQZYQBOSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@H]1CCC[C@@H]1O	84239084	343633297	/nfs/dbraw/zinc/63/32/97/343633297.db2.gz	VDMLCQOAHRVOOF-HLTSFMKQSA-N	0	0	196.250	0.423	10	30		ACEERN
COC(=O)C[C@H]1C=CC(=O)C1	84324874	343634248	/nfs/dbraw/zinc/63/42/48/343634248.db2.gz	UHBQSMPWZRDQAD-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
CC[C@H](C#N)SC[C@@H](O)CO	86659533	343653056	/nfs/dbraw/zinc/65/30/56/343653056.db2.gz	RODARGRGWHIHDB-NKWVEPMBSA-N	0	0	175.253	0.375	10	30		ACEERN
C=CCCSC[C@H](O)CO	86660903	343653274	/nfs/dbraw/zinc/65/32/74/343653274.db2.gz	ZEBZALJIGNBVDD-SSDOTTSWSA-N	0	0	162.254	0.649	10	30		ACEERN
C=CCCSC[C@@H](O)CO	86660904	343653484	/nfs/dbraw/zinc/65/34/84/343653484.db2.gz	ZEBZALJIGNBVDD-ZETCQYMHSA-N	0	0	162.254	0.649	10	30		ACEERN
C=CCCn1cnc(C(=O)OC)n1	84437891	343636981	/nfs/dbraw/zinc/63/69/81/343636981.db2.gz	CHDICPLKNGADMQ-UHFFFAOYSA-N	0	0	181.195	0.641	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C)C#N)n(C)n1	84558707	343637589	/nfs/dbraw/zinc/63/75/89/343637589.db2.gz	MUJNWCZUPNUZIT-SSDOTTSWSA-N	0	0	192.222	0.370	10	30		ACEERN
N#Cc1cc(N2CC(CO)C2)ccn1	84988323	343638370	/nfs/dbraw/zinc/63/83/70/343638370.db2.gz	WHKYRSWMZSAKQX-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#Cc1cccc(N2CC(CO)C2)n1	84988373	343638387	/nfs/dbraw/zinc/63/83/87/343638387.db2.gz	RBDKXQCGLXNSLB-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
O=C[C@@H](O)Cc1ccccc1	84991119	343638395	/nfs/dbraw/zinc/63/83/95/343638395.db2.gz	NGXPBXCMBMHKRQ-VIFPVBQESA-N	0	0	150.177	0.789	10	30		ACEERN
N#Cc1ccc(N2CC(CO)C2)cc1	84988412	343638472	/nfs/dbraw/zinc/63/84/72/343638472.db2.gz	TUPOCMXOTYAVOY-UHFFFAOYSA-N	0	0	188.230	0.987	10	30		ACEERN
C=C[C@@](C)(O)C=O	85073849	343639322	/nfs/dbraw/zinc/63/93/22/343639322.db2.gz	ZIVBFCKAZCKNIS-RXMQYKEDSA-N	0	0	100.117	0.122	10	30		ACEERN
C=C[C@](C)(O)C=O	85073851	343639537	/nfs/dbraw/zinc/63/95/37/343639537.db2.gz	ZIVBFCKAZCKNIS-YFKPBYRVSA-N	0	0	100.117	0.122	10	30		ACEERN
N#Cc1cnc(SCCCO)cn1	85162787	343640874	/nfs/dbraw/zinc/64/08/74/343640874.db2.gz	XEOGGUHPWABNMG-UHFFFAOYSA-N	0	0	195.247	0.823	10	30		ACEERN
Cc1cc(C(=O)N(C)[C@@H](C)C#N)no1	85222007	343641807	/nfs/dbraw/zinc/64/18/07/343641807.db2.gz	DYYJUTIQYPGHEJ-LURJTMIESA-N	0	0	193.206	0.967	10	30		ACEERN
Cc1cc(C(=O)N(C)[C@H](C)C#N)no1	85222008	343641884	/nfs/dbraw/zinc/64/18/84/343641884.db2.gz	DYYJUTIQYPGHEJ-ZCFIWIBFSA-N	0	0	193.206	0.967	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@@H]2CC[C@H](C1)O2	85542016	343645160	/nfs/dbraw/zinc/64/51/60/343645160.db2.gz	ZRIYWZHCDGPSJS-HLTSFMKQSA-N	0	0	194.234	0.536	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H]2CC[C@H](C1)O2	85542012	343645204	/nfs/dbraw/zinc/64/52/04/343645204.db2.gz	ZRIYWZHCDGPSJS-XHNCKOQMSA-N	0	0	194.234	0.536	10	30		ACEERN
C=CCCCOC[C@H]([NH3+])C(=O)[O-]	85847894	343647554	/nfs/dbraw/zinc/64/75/54/343647554.db2.gz	NOJLQTHILHAHLS-ZETCQYMHSA-N	0	0	173.212	0.381	10	30		ACEERN
CCOC1=CC(=O)C=CC1=O	85876405	343647665	/nfs/dbraw/zinc/64/76/65/343647665.db2.gz	DFHHICWDTCBHEX-UHFFFAOYSA-N	0	0	152.149	0.615	10	30		ACEERN
N#CC1([C@]2(O)CCOC2)CCC1	85883277	343647682	/nfs/dbraw/zinc/64/76/82/343647682.db2.gz	YTIIOWYPFZFQEL-VIFPVBQESA-N	0	0	167.208	0.832	10	30		ACEERN
N#CC1([C@@]2(O)CCOC2)CCC1	85883279	343647841	/nfs/dbraw/zinc/64/78/41/343647841.db2.gz	YTIIOWYPFZFQEL-SECBINFHSA-N	0	0	167.208	0.832	10	30		ACEERN
CCN(CC#N)CCC(C)(C)O	86236384	343650436	/nfs/dbraw/zinc/65/04/36/343650436.db2.gz	GBRBIUPMTLBUCZ-UHFFFAOYSA-N	0	0	170.256	0.993	10	30		ACEERN
Cc1c(CNC[C@H](C)C#N)cnn1C	86552071	343652519	/nfs/dbraw/zinc/65/25/19/343652519.db2.gz	RAIZUOXHSGOYNK-MRVPVSSYSA-N	0	0	192.266	0.978	10	30		ACEERN
Cc1c(CNC[C@@H](C)C#N)cnn1C	86552070	343652555	/nfs/dbraw/zinc/65/25/55/343652555.db2.gz	RAIZUOXHSGOYNK-QMMMGPOBSA-N	0	0	192.266	0.978	10	30		ACEERN
C=C(C)CSC[C@@H](O)CO	86660019	343652876	/nfs/dbraw/zinc/65/28/76/343652876.db2.gz	GCHOYZDWUSGSGD-ZETCQYMHSA-N	0	0	162.254	0.649	10	30		ACEERN
N#CCCCCSC[C@H](O)CO	86659544	343652960	/nfs/dbraw/zinc/65/29/60/343652960.db2.gz	VQEFFTYUMGFUFC-MRVPVSSYSA-N	0	0	189.280	0.767	10	30		ACEERN
C=CCS(=O)(=O)NC(C)(C)C	86657315	343653046	/nfs/dbraw/zinc/65/30/46/343653046.db2.gz	ZYXFCHHVTRGOAS-UHFFFAOYSA-N	0	0	177.269	0.890	10	30		ACEERN
CC[C@@H](C#N)SC[C@@H](O)CO	86659532	343653083	/nfs/dbraw/zinc/65/30/83/343653083.db2.gz	RODARGRGWHIHDB-BQBZGAKWSA-N	0	0	175.253	0.375	10	30		ACEERN
N#C[C@@H]1CN([C@@H]2CCC[C@H]2O)CCO1	86655520	343653106	/nfs/dbraw/zinc/65/31/06/343653106.db2.gz	SJJHKWYVLBRLPC-OPRDCNLKSA-N	0	0	196.250	0.124	10	30		ACEERN
C=C(C)CSC[C@H](O)CO	86660018	343653134	/nfs/dbraw/zinc/65/31/34/343653134.db2.gz	GCHOYZDWUSGSGD-SSDOTTSWSA-N	0	0	162.254	0.649	10	30		ACEERN
N#CCCCCSC[C@@H](O)CO	86659545	343653146	/nfs/dbraw/zinc/65/31/46/343653146.db2.gz	VQEFFTYUMGFUFC-QMMMGPOBSA-N	0	0	189.280	0.767	10	30		ACEERN
CC[C@H](C#N)SC[C@H](O)CO	86659531	343653148	/nfs/dbraw/zinc/65/31/48/343653148.db2.gz	RODARGRGWHIHDB-RNFRBKRXSA-N	0	0	175.253	0.375	10	30		ACEERN
CC[C@@H](C#N)SC[C@H](O)CO	86659530	343653168	/nfs/dbraw/zinc/65/31/68/343653168.db2.gz	RODARGRGWHIHDB-RQJHMYQMSA-N	0	0	175.253	0.375	10	30		ACEERN
CC#CCSC[C@@H](O)CO	86660313	343653430	/nfs/dbraw/zinc/65/34/30/343653430.db2.gz	ANFUJXOAFUSZJI-ZETCQYMHSA-N	0	0	160.238	0.096	10	30		ACEERN
CC#CCSC[C@H](O)CO	86660312	343653654	/nfs/dbraw/zinc/65/36/54/343653654.db2.gz	ANFUJXOAFUSZJI-SSDOTTSWSA-N	0	0	160.238	0.096	10	30		ACEERN
C#CCc1nccn1C	86749258	343654432	/nfs/dbraw/zinc/65/44/32/343654432.db2.gz	SUGJMGKRCZBHDV-UHFFFAOYSA-N	0	0	120.155	0.596	10	30		ACEERN
C=C[C@@H](NN)C1CCOCC1	97554329	343702670	/nfs/dbraw/zinc/70/26/70/343702670.db2.gz	VQOMQJBEKIACSA-MRVPVSSYSA-N	0	0	156.229	0.431	10	30		ACEERN
N#CCCCCN1CCO[C@@H](CO)C1	86831765	343655932	/nfs/dbraw/zinc/65/59/32/343655932.db2.gz	FETBFNXHABQMPR-SNVBAGLBSA-N	0	0	198.266	0.373	10	30		ACEERN
N#CCCCCN1CCO[C@H](CO)C1	86831764	343655939	/nfs/dbraw/zinc/65/59/39/343655939.db2.gz	FETBFNXHABQMPR-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
C[C@]1(C(=O)NCCCC#N)CCCO1	87230084	343658170	/nfs/dbraw/zinc/65/81/70/343658170.db2.gz	RATLFHFBNMTUDU-SNVBAGLBSA-N	0	0	196.250	0.975	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@@]1(C)CCCO1	87230062	343658201	/nfs/dbraw/zinc/65/82/01/343658201.db2.gz	MCAGJAXFYOAHEU-SNVBAGLBSA-N	0	0	196.250	0.974	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@]1(C)CCCO1	87230063	343658331	/nfs/dbraw/zinc/65/83/31/343658331.db2.gz	MCAGJAXFYOAHEU-JTQLQIEISA-N	0	0	196.250	0.974	10	30		ACEERN
N#Cc1nccn1CC(=O)NC1CC1	87202959	343658369	/nfs/dbraw/zinc/65/83/69/343658369.db2.gz	GWHMTPOVEUVTDK-UHFFFAOYSA-N	0	0	190.206	0.033	10	30		ACEERN
CC(C)NC(=O)Cn1ccnc1C#N	87202949	343658510	/nfs/dbraw/zinc/65/85/10/343658510.db2.gz	JEPNZQZASHWDLH-UHFFFAOYSA-N	0	0	192.222	0.279	10	30		ACEERN
C[C@@]1(C(=O)NCCCC#N)CCCO1	87230085	343658532	/nfs/dbraw/zinc/65/85/32/343658532.db2.gz	RATLFHFBNMTUDU-JTQLQIEISA-N	0	0	196.250	0.975	10	30		ACEERN
COC[C@H](C)CC(=O)N[C@H](C)C#N	87263037	343659387	/nfs/dbraw/zinc/65/93/87/343659387.db2.gz	UFAMSVJIVCMFTI-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@@H](C)CC(=O)N[C@H](C)C#N	87263036	343659559	/nfs/dbraw/zinc/65/95/59/343659559.db2.gz	UFAMSVJIVCMFTI-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
COC(=O)CCCn1ccnc1C#N	87338265	343659844	/nfs/dbraw/zinc/65/98/44/343659844.db2.gz	NINYTDGBWCUOLR-UHFFFAOYSA-N	0	0	193.206	0.708	10	30		ACEERN
N#Cc1nccn1CC(=O)C1CC1	87338949	343659849	/nfs/dbraw/zinc/65/98/49/343659849.db2.gz	XUWIPAYJUSFRQJ-UHFFFAOYSA-N	0	0	175.191	0.734	10	30		ACEERN
N#Cc1nccn1CCCO	87339072	343659860	/nfs/dbraw/zinc/65/98/60/343659860.db2.gz	IZYKDHFESNYTAQ-UHFFFAOYSA-N	0	0	151.169	0.137	10	30		ACEERN
N#Cc1nccn1CCCCO	87339081	343659863	/nfs/dbraw/zinc/65/98/63/343659863.db2.gz	PPRKNSAOFKVRQJ-UHFFFAOYSA-N	0	0	165.196	0.527	10	30		ACEERN
N#Cc1nccn1CCCCCO	87339090	343659875	/nfs/dbraw/zinc/65/98/75/343659875.db2.gz	VRFYWVCIMGQXCW-UHFFFAOYSA-N	0	0	179.223	0.917	10	30		ACEERN
CCC(=O)Cn1ccnc1C#N	87338946	343659923	/nfs/dbraw/zinc/65/99/23/343659923.db2.gz	MOVKPKJZEMLVJY-UHFFFAOYSA-N	0	0	163.180	0.734	10	30		ACEERN
CC(C)C(=O)Cn1ccnc1C#N	87338957	343659927	/nfs/dbraw/zinc/65/99/27/343659927.db2.gz	XRAYTKYGNDMWFH-UHFFFAOYSA-N	0	0	177.207	0.980	10	30		ACEERN
N#Cc1nccn1Cc1ccnc(N)c1	87342743	343659933	/nfs/dbraw/zinc/65/99/33/343659933.db2.gz	YBLQNKVUPBXXBD-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CCOCn1ccnc1C#N	87343034	343659936	/nfs/dbraw/zinc/65/99/36/343659936.db2.gz	LTAVBKRPVJXWQG-UHFFFAOYSA-N	0	0	151.169	0.749	10	30		ACEERN
Cn1cc(Cn2ccnc2C#N)cn1	87342994	343659973	/nfs/dbraw/zinc/65/99/73/343659973.db2.gz	SUSACHJLFCJVJM-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
CCOC(=O)Cn1ccnc1C#N	87338309	343659991	/nfs/dbraw/zinc/65/99/91/343659991.db2.gz	PTFSABAQGKKIGN-UHFFFAOYSA-N	0	0	179.179	0.318	10	30		ACEERN
Cn1cncc1Cn1ccnc1C#N	87342996	343660006	/nfs/dbraw/zinc/66/00/06/343660006.db2.gz	NYGAKUVCKDGVOX-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
N#Cc1nccn1CCn1ccnc1	87343113	343660302	/nfs/dbraw/zinc/66/03/02/343660302.db2.gz	FNPRNKDHGAFEHN-UHFFFAOYSA-N	0	0	187.206	0.651	10	30		ACEERN
N#Cc1nccn1[C@H]1CCOC1	87343102	343660313	/nfs/dbraw/zinc/66/03/13/343660313.db2.gz	DSTNMMAYRLMEPO-ZETCQYMHSA-N	0	0	163.180	0.716	10	30		ACEERN
N#Cc1nccn1C[C@@H]1CCCO1	87343073	343660316	/nfs/dbraw/zinc/66/03/16/343660316.db2.gz	DVLMVRMGYWKEGS-QMMMGPOBSA-N	0	0	177.207	0.934	10	30		ACEERN
N#Cc1nccn1[C@@H]1CCOC1	87343101	343660325	/nfs/dbraw/zinc/66/03/25/343660325.db2.gz	DSTNMMAYRLMEPO-SSDOTTSWSA-N	0	0	163.180	0.716	10	30		ACEERN
CN(CCOCC1CC1)C(=O)CC#N	87399674	343660681	/nfs/dbraw/zinc/66/06/81/343660681.db2.gz	HQYTUMADZHFRAO-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
COCCCC(=O)N(C)[C@@H](C)C#N	87421352	343660751	/nfs/dbraw/zinc/66/07/51/343660751.db2.gz	BIKBQESVTSJXSA-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
COCCCC(=O)N(C)[C@H](C)C#N	87421353	343660821	/nfs/dbraw/zinc/66/08/21/343660821.db2.gz	BIKBQESVTSJXSA-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
N#CCCCCNC(=O)c1nnc[nH]1	87444629	343661439	/nfs/dbraw/zinc/66/14/39/343661439.db2.gz	IEMVLAQLTIEUOT-UHFFFAOYSA-N	0	0	193.210	0.228	10	30		ACEERN
CC1(O)CCN(CC#N)CC1	87781355	343664340	/nfs/dbraw/zinc/66/43/40/343664340.db2.gz	HFWPSPFAUFCKNM-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
N#Cc1cnc(N[C@H]2CCOC2)cn1	87786306	343664393	/nfs/dbraw/zinc/66/43/93/343664393.db2.gz	KFIWZHHZRUWQJF-ZETCQYMHSA-N	0	0	190.206	0.549	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)N(C)CC#N)O1	87920775	343665465	/nfs/dbraw/zinc/66/54/65/343665465.db2.gz	XSSFGIOQPGUKMZ-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1	87918635	343665470	/nfs/dbraw/zinc/66/54/70/343665470.db2.gz	BFUPAAFKDPFOCJ-XLPZGREQSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CC[C@H](C)O1	87918636	343665484	/nfs/dbraw/zinc/66/54/84/343665484.db2.gz	BFUPAAFKDPFOCJ-BIIVOSGPSA-N	0	0	182.223	0.582	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1CC[C@H](C)O1	87924042	343665499	/nfs/dbraw/zinc/66/54/99/343665499.db2.gz	SZZHZMLFXFGYQH-DJLDLDEBSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)NC(C)(C)C#N)O1	87924095	343665512	/nfs/dbraw/zinc/66/55/12/343665512.db2.gz	XAISXUJAHBDMGQ-JGVFFNPUSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)N(C)CCC#N)O1	87917826	343665590	/nfs/dbraw/zinc/66/55/90/343665590.db2.gz	WMUYFVZPHFQIJQ-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1	87918637	343665613	/nfs/dbraw/zinc/66/56/13/343665613.db2.gz	BFUPAAFKDPFOCJ-RNJXMRFFSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CC[C@H](C)O1	87918638	343665667	/nfs/dbraw/zinc/66/56/67/343665667.db2.gz	BFUPAAFKDPFOCJ-FXQIFTODSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)NC(C)(C)C#N)O1	87924096	343665738	/nfs/dbraw/zinc/66/57/38/343665738.db2.gz	XAISXUJAHBDMGQ-SFYZADRCSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)NC(C)(C)C#N)O1	87924094	343665727	/nfs/dbraw/zinc/66/57/27/343665727.db2.gz	XAISXUJAHBDMGQ-HTQZYQBOSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)NC(C)(C)C#N)O1	87924097	343665740	/nfs/dbraw/zinc/66/57/40/343665740.db2.gz	XAISXUJAHBDMGQ-YUMQZZPRSA-N	0	0	196.250	0.972	10	30		ACEERN
N#CCCNC(=O)n1ccnc1	88121061	343668000	/nfs/dbraw/zinc/66/80/00/343668000.db2.gz	KJZKNBLBYYLPRY-UHFFFAOYSA-N	0	0	164.168	0.354	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)NCCCC#N)O1	88141303	343668330	/nfs/dbraw/zinc/66/83/30/343668330.db2.gz	RVSIENDXYYRITG-DTWKUNHWSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)NCCCC#N)O1	88141304	343668333	/nfs/dbraw/zinc/66/83/33/343668333.db2.gz	RVSIENDXYYRITG-BDAKNGLRSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)NCCCC#N)O1	88141305	343668450	/nfs/dbraw/zinc/66/84/50/343668450.db2.gz	RVSIENDXYYRITG-IUCAKERBSA-N	0	0	196.250	0.974	10	30		ACEERN
C#CCC[C@@H](N)C#N	88189504	343668740	/nfs/dbraw/zinc/66/87/40/343668740.db2.gz	VQUMDZXFOFLSSC-ZCFIWIBFSA-N	0	0	108.144	0.251	10	30		ACEERN
C#CCC[C@H](N)C#N	88189503	343668810	/nfs/dbraw/zinc/66/88/10/343668810.db2.gz	VQUMDZXFOFLSSC-LURJTMIESA-N	0	0	108.144	0.251	10	30		ACEERN
COCCCC(=O)N(C)CCC#N	88242916	343669474	/nfs/dbraw/zinc/66/94/74/343669474.db2.gz	AKBAIJUYZQFWQW-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
C=C1CC[C@H](O)C[C@H]1O	88263421	343669890	/nfs/dbraw/zinc/66/98/90/343669890.db2.gz	DGNVHKXTWZBCHF-NKWVEPMBSA-N	0	0	128.171	0.448	10	30		ACEERN
COC(=O)[C@H]1CCN(CCC#N)C1	88300365	343670442	/nfs/dbraw/zinc/67/04/42/343670442.db2.gz	COPRDJVPLKRUIN-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
COC(=O)[C@@H]1CCN(CCC#N)C1	88300363	343670530	/nfs/dbraw/zinc/67/05/30/343670530.db2.gz	COPRDJVPLKRUIN-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
Cc1cn2cncc2c(C#N)n1	89195419	343672205	/nfs/dbraw/zinc/67/22/05/343672205.db2.gz	NNZVGGCMDXGVQQ-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
Cc1ncn2ccnc(C#N)c12	89195425	343672264	/nfs/dbraw/zinc/67/22/64/343672264.db2.gz	FSZBVHSCQGWZAR-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1C[C@H]1C(=O)OC	90136171	343674531	/nfs/dbraw/zinc/67/45/31/343674531.db2.gz	GELCEVJGTACTHU-JGVFFNPUSA-N	0	0	197.234	0.440	10	30		ACEERN
C#CCC(N)(CC#C)C(=O)OCC	90462782	343675745	/nfs/dbraw/zinc/67/57/45/343675745.db2.gz	WBORFVHPRKKXJI-UHFFFAOYSA-N	0	0	179.219	0.294	10	30		ACEERN
N#Cc1ccc([N+](=O)[O-])c(N)c1N	90563292	343676322	/nfs/dbraw/zinc/67/63/22/343676322.db2.gz	SIPGPNCYXRIXFD-UHFFFAOYSA-N	0	0	178.151	0.631	10	30		ACEERN
COc1ccc(N)cc1C(=O)NO	90547994	343676378	/nfs/dbraw/zinc/67/63/78/343676378.db2.gz	BTQPTCICBAYVST-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
C#CCOC/C=C\CO	90697272	343676385	/nfs/dbraw/zinc/67/63/85/343676385.db2.gz	JDOROCAYGPDEJO-ARJAWSKDSA-N	0	0	126.155	0.185	10	30		ACEERN
COC(=O)C#C[C@@H](O)C(C)C	90512796	343676386	/nfs/dbraw/zinc/67/63/86/343676386.db2.gz	ZDSOXZIRGKXUON-SSDOTTSWSA-N	0	0	156.181	0.180	10	30		ACEERN
C=C(C)C[C@H](OC)[C@H](O)CO	90506357	343676454	/nfs/dbraw/zinc/67/64/54/343676454.db2.gz	ARKYAXNFMAPFAB-SFYZADRCSA-N	0	0	160.213	0.321	10	30		ACEERN
Cc1nc(C)c(C(=O)N[C@H](C)C#N)o1	92130538	343678403	/nfs/dbraw/zinc/67/84/03/343678403.db2.gz	WJRSBIRWFCIVGR-RXMQYKEDSA-N	0	0	193.206	0.933	10	30		ACEERN
Cc1[nH]ccc(=O)c1C#N	95080319	343679489	/nfs/dbraw/zinc/67/94/89/343679489.db2.gz	LSLHMZOCVUSEPT-UHFFFAOYSA-N	0	0	134.138	0.555	10	30		ACEERN
C#C/C=C\C(=O)OCC	95630071	343684861	/nfs/dbraw/zinc/68/48/61/343684861.db2.gz	HWZIPXLMNOMOJA-WAYWQWQTSA-N	0	0	124.139	0.739	10	30		ACEERN
COc1ccc([C@H](N)C#N)cn1	95664978	343685416	/nfs/dbraw/zinc/68/54/16/343685416.db2.gz	XYKUJOLCFRQKDW-SSDOTTSWSA-N	0	0	163.180	0.614	10	30		ACEERN
CN(C)C1=CC(=O)C=CC1=O	95842348	343688559	/nfs/dbraw/zinc/68/85/59/343688559.db2.gz	IESVMFPPSWMEEE-UHFFFAOYSA-N	0	0	151.165	0.140	10	30		ACEERN
CC(=O)NC1=NN=C(C)[C@H](C)N1O	95923813	343690206	/nfs/dbraw/zinc/69/02/06/343690206.db2.gz	CXDFGSXJTJMBED-YFKPBYRVSA-N	0	0	184.199	0.788	10	30		ACEERN
CC[C@H](CC#N)NC(=O)NCCOC	95943864	343692296	/nfs/dbraw/zinc/69/22/96/343692296.db2.gz	DIAOVKHXBCXYIA-MRVPVSSYSA-N	0	0	199.254	0.624	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H](CO)C1	96721943	343700642	/nfs/dbraw/zinc/70/06/42/343700642.db2.gz	XMLIXORBHTWAIO-VIFPVBQESA-N	0	0	198.266	0.586	10	30		ACEERN
Cc1cc([N+](=O)[O-])cn(CC#N)c1=O	96778372	343700707	/nfs/dbraw/zinc/70/07/07/343700707.db2.gz	XWEJTXHWPIQJJV-UHFFFAOYSA-N	0	0	193.162	0.589	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H](CO)C1	96721944	343700961	/nfs/dbraw/zinc/70/09/61/343700961.db2.gz	XMLIXORBHTWAIO-SECBINFHSA-N	0	0	198.266	0.586	10	30		ACEERN
N#Cc1ccc2c(c1N)OCCO2	96868502	343701571	/nfs/dbraw/zinc/70/15/71/343701571.db2.gz	DPJRRKDMMWUJFE-UHFFFAOYSA-N	0	0	176.175	0.912	10	30		ACEERN
C=C[C@@H](NN)c1ccn(C)n1	97541913	343702583	/nfs/dbraw/zinc/70/25/83/343702583.db2.gz	JNKLCDOUGZBBQG-ZCFIWIBFSA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCCOC1	97554759	343702431	/nfs/dbraw/zinc/70/24/31/343702431.db2.gz	FAMLYIGSNBEKGT-HTQZYQBOSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C[C@H](NN)c1ccoc1	97534819	343702448	/nfs/dbraw/zinc/70/24/48/343702448.db2.gz	RNILQJHQACZMJA-ZETCQYMHSA-N	0	0	138.170	0.970	10	30		ACEERN
C=C[C@H](NN)c1cnn(C)c1	97541656	343702481	/nfs/dbraw/zinc/70/24/81/343702481.db2.gz	YMFJIXFBJPNAMG-ZETCQYMHSA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCCO1	97542185	343702487	/nfs/dbraw/zinc/70/24/87/343702487.db2.gz	YJPZPCLVUVSBSF-BQBZGAKWSA-N	0	0	142.202	0.183	10	30		ACEERN
C=C[C@@H](NN)c1cnn(C)c1	97541655	343702493	/nfs/dbraw/zinc/70/24/93/343702493.db2.gz	YMFJIXFBJPNAMG-SSDOTTSWSA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@H](NN)c1ccco1	97520092	343702502	/nfs/dbraw/zinc/70/25/02/343702502.db2.gz	WQFWPCHDGKHBGX-LURJTMIESA-N	0	0	138.170	0.970	10	30		ACEERN
C=C[C@H](NN)C1CCOCC1	97554327	343702507	/nfs/dbraw/zinc/70/25/07/343702507.db2.gz	VQOMQJBEKIACSA-QMMMGPOBSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCCO1	97542187	343702574	/nfs/dbraw/zinc/70/25/74/343702574.db2.gz	YJPZPCLVUVSBSF-NKWVEPMBSA-N	0	0	142.202	0.183	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCCOC1	97554761	343702584	/nfs/dbraw/zinc/70/25/84/343702584.db2.gz	FAMLYIGSNBEKGT-JGVFFNPUSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCCO1	97542186	343702601	/nfs/dbraw/zinc/70/26/01/343702601.db2.gz	YJPZPCLVUVSBSF-RQJHMYQMSA-N	0	0	142.202	0.183	10	30		ACEERN
C=C[C@@H](NN)c1ccoc1	97534820	343702606	/nfs/dbraw/zinc/70/26/06/343702606.db2.gz	RNILQJHQACZMJA-SSDOTTSWSA-N	0	0	138.170	0.970	10	30		ACEERN
C=C[C@@H](NN)C(F)(F)F	97522955	343702611	/nfs/dbraw/zinc/70/26/11/343702611.db2.gz	MGJAQZZYVWWPIL-GSVOUGTGSA-N	0	0	140.108	0.567	10	30		ACEERN
C=C[C@@H](NN)c1ccncn1	97534576	343702614	/nfs/dbraw/zinc/70/26/14/343702614.db2.gz	QIYRIIGFFAMFSI-ZCFIWIBFSA-N	0	0	150.185	0.167	10	30		ACEERN
C=C[C@H](NN)c1ccncn1	97534575	343702620	/nfs/dbraw/zinc/70/26/20/343702620.db2.gz	QIYRIIGFFAMFSI-LURJTMIESA-N	0	0	150.185	0.167	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCCO1	97542188	343702650	/nfs/dbraw/zinc/70/26/50/343702650.db2.gz	YJPZPCLVUVSBSF-RNFRBKRXSA-N	0	0	142.202	0.183	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCCOC1	97554757	343702672	/nfs/dbraw/zinc/70/26/72/343702672.db2.gz	FAMLYIGSNBEKGT-SFYZADRCSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCCOC1	97554760	343702683	/nfs/dbraw/zinc/70/26/83/343702683.db2.gz	FAMLYIGSNBEKGT-YUMQZZPRSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C[C@H](NN)C(F)(F)F	97522954	343702692	/nfs/dbraw/zinc/70/26/92/343702692.db2.gz	MGJAQZZYVWWPIL-VKHMYHEASA-N	0	0	140.108	0.567	10	30		ACEERN
C=C[C@@H](NN)c1ccco1	97520093	343702702	/nfs/dbraw/zinc/70/27/02/343702702.db2.gz	WQFWPCHDGKHBGX-ZCFIWIBFSA-N	0	0	138.170	0.970	10	30		ACEERN
C=C[C@@H](NN)C(F)(F)Cl	97641093	343702899	/nfs/dbraw/zinc/70/28/99/343702899.db2.gz	LTXRVNDNNNJVQL-GSVOUGTGSA-N	0	0	156.563	0.836	10	30		ACEERN
C=C[C@H](NN)c1cncn1C	97640601	343702953	/nfs/dbraw/zinc/70/29/53/343702953.db2.gz	ZIMOXGHFLHHLPY-LURJTMIESA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@H](NN)C(F)(F)Cl	97641092	343703024	/nfs/dbraw/zinc/70/30/24/343703024.db2.gz	LTXRVNDNNNJVQL-VKHMYHEASA-N	0	0	156.563	0.836	10	30		ACEERN
C=C[C@@H](NN)c1cncn1C	97640600	343703044	/nfs/dbraw/zinc/70/30/44/343703044.db2.gz	ZIMOXGHFLHHLPY-ZCFIWIBFSA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@H](NN)c1cnc(C)cn1	97752952	343703467	/nfs/dbraw/zinc/70/34/67/343703467.db2.gz	ZXFDPQAOFIWQGD-ZETCQYMHSA-N	0	0	164.212	0.475	10	30		ACEERN
C=C[C@@H](NN)c1snnc1C	97752775	343703469	/nfs/dbraw/zinc/70/34/69/343703469.db2.gz	UXCNNWNMUDCJBW-RXMQYKEDSA-N	0	0	170.241	0.537	10	30		ACEERN
C=C[C@H](NN)c1ccnn1C	97752800	343703470	/nfs/dbraw/zinc/70/34/70/343703470.db2.gz	JOWRCKHGJDWVNU-LURJTMIESA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@@H](NN)c1cnc(C)cn1	97752951	343703461	/nfs/dbraw/zinc/70/34/61/343703461.db2.gz	ZXFDPQAOFIWQGD-SSDOTTSWSA-N	0	0	164.212	0.475	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCSC1	97753070	343703462	/nfs/dbraw/zinc/70/34/62/343703462.db2.gz	TTXWRYHTBDIADH-RQJHMYQMSA-N	0	0	158.270	0.757	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCSC1	97753073	343703478	/nfs/dbraw/zinc/70/34/78/343703478.db2.gz	TTXWRYHTBDIADH-NKWVEPMBSA-N	0	0	158.270	0.757	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCSC1	97753072	343703534	/nfs/dbraw/zinc/70/35/34/343703534.db2.gz	TTXWRYHTBDIADH-BQBZGAKWSA-N	0	0	158.270	0.757	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCSC1	97753071	343703549	/nfs/dbraw/zinc/70/35/49/343703549.db2.gz	TTXWRYHTBDIADH-RNFRBKRXSA-N	0	0	158.270	0.757	10	30		ACEERN
C=C[C@H](NN)c1snnc1C	97752776	343703564	/nfs/dbraw/zinc/70/35/64/343703564.db2.gz	UXCNNWNMUDCJBW-YFKPBYRVSA-N	0	0	170.241	0.537	10	30		ACEERN
C=C[C@H](NN)c1cnns1	97752781	343703620	/nfs/dbraw/zinc/70/36/20/343703620.db2.gz	JMDXYDJPVQEGKR-BYPYZUCNSA-N	0	0	156.214	0.229	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCCCO1	97752864	343703690	/nfs/dbraw/zinc/70/36/90/343703690.db2.gz	AENCMEFVOMRAEN-SFYZADRCSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C[C@@H](NN)c1csnn1	97752836	343703694	/nfs/dbraw/zinc/70/36/94/343703694.db2.gz	JEAJJEAXYLAALU-SCSAIBSYSA-N	0	0	156.214	0.229	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCCCO1	97752866	343703699	/nfs/dbraw/zinc/70/36/99/343703699.db2.gz	AENCMEFVOMRAEN-HTQZYQBOSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C[C@@H](NN)c1ccnn1C	97752799	343703771	/nfs/dbraw/zinc/70/37/71/343703771.db2.gz	JOWRCKHGJDWVNU-ZCFIWIBFSA-N	0	0	152.201	0.111	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCCCO1	97752863	343703821	/nfs/dbraw/zinc/70/38/21/343703821.db2.gz	AENCMEFVOMRAEN-YUMQZZPRSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCCCO1	97752865	343703830	/nfs/dbraw/zinc/70/38/30/343703830.db2.gz	AENCMEFVOMRAEN-JGVFFNPUSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C[C@@H](NN)c1cnns1	97752782	343703838	/nfs/dbraw/zinc/70/38/38/343703838.db2.gz	JMDXYDJPVQEGKR-SCSAIBSYSA-N	0	0	156.214	0.229	10	30		ACEERN
C=C[C@H](NN)c1csnn1	97752835	343703843	/nfs/dbraw/zinc/70/38/43/343703843.db2.gz	JEAJJEAXYLAALU-BYPYZUCNSA-N	0	0	156.214	0.229	10	30		ACEERN
COC(=O)[C@H]1CCCN(CCC#N)C1	97989554	343704091	/nfs/dbraw/zinc/70/40/91/343704091.db2.gz	PNAYEFNXBNMQFL-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
SCCOC1COC1	98059856	343704795	/nfs/dbraw/zinc/70/47/95/343704795.db2.gz	BSJJXWBEBSQCIB-UHFFFAOYSA-N	0	0	134.200	0.332	10	30		ACEERN
C#CCOCC(=C)C(=O)OC	98190446	343707228	/nfs/dbraw/zinc/70/72/28/343707228.db2.gz	GXKYDSFOGLYBDG-UHFFFAOYSA-N	0	0	154.165	0.365	10	30		ACEERN
C[C@@H]1OCC/C1=N\O	100014428	343708823	/nfs/dbraw/zinc/70/88/23/343708823.db2.gz	HSZHOSLGNAZGRD-RTNQAQHFSA-N	0	0	115.132	0.625	10	30		ACEERN
CC(=O)C1=CC(=O)C=CC1=O	100078993	343710629	/nfs/dbraw/zinc/71/06/29/343710629.db2.gz	WWHDFTWNMBCRIK-UHFFFAOYSA-N	0	0	150.133	0.210	10	30		ACEERN
CC1(C)C(C#N)=[N+]([O-])C(C)(C)N1O	100079561	343710632	/nfs/dbraw/zinc/71/06/32/343710632.db2.gz	AOVRNHYDLIFVKJ-UHFFFAOYSA-N	0	0	182.203	0.637	10	30		ACEERN
Cc1[nH][nH]c(=O)c1CC#N	100127746	343711350	/nfs/dbraw/zinc/71/13/50/343711350.db2.gz	MKHBPFIQACMJCQ-YFKPBYRVSA-N	0	0	137.142	0.022	10	30		ACEERN
Cc1[nH][nH]c(=O)c1CC#N	100127744	343711482	/nfs/dbraw/zinc/71/14/82/343711482.db2.gz	MKHBPFIQACMJCQ-RXMQYKEDSA-N	0	0	137.142	0.022	10	30		ACEERN
CC1=NC2C(=O)C=CC(=O)[C@@H]2N1C	100176397	343712145	/nfs/dbraw/zinc/71/21/45/343712145.db2.gz	FMSMATIKFXSIMH-VIFPVBQESA-N	0	0	178.191	0.627	10	30		ACEERN
CC(=O)/C=C/C=N/O	100216431	343712919	/nfs/dbraw/zinc/71/29/19/343712919.db2.gz	PCAKPMJMKXJTBM-WJPDYIDTSA-N	0	0	113.116	0.592	10	30		ACEERN
CN1CCN(C)C(C)(C)/C1=N\O	100281146	343714485	/nfs/dbraw/zinc/71/44/85/343714485.db2.gz	SPIQDTWYECADJS-VQHVLOKHSA-N	0	0	171.244	0.430	10	30		ACEERN
O=C1N=CN2C[C@H](S)CC12	100284672	343714757	/nfs/dbraw/zinc/71/47/57/343714757.db2.gz	JPDSCHWZDQWHAA-SCSAIBSYSA-N	0	0	156.210	0.443	10	30		ACEERN
O=C1N=CN2C[C@@H](S)CC12	100284675	343714838	/nfs/dbraw/zinc/71/48/38/343714838.db2.gz	JPDSCHWZDQWHAA-BYPYZUCNSA-N	0	0	156.210	0.443	10	30		ACEERN
CNC=C1C=CN=CC1=O	100302144	343715156	/nfs/dbraw/zinc/71/51/56/343715156.db2.gz	ODMSTQFLOWVYPH-GQCTYLIASA-N	0	0	136.154	0.257	10	30		ACEERN
CC1=C/C(=N\O)C=CC1=O	100381261	343716199	/nfs/dbraw/zinc/71/61/99/343716199.db2.gz	RHJFWUBYCHBQCZ-VURMDHGXSA-N	0	0	137.138	0.902	10	30		ACEERN
Cc1cc(=O)n2cnc(C#N)c2[nH]1	100724876	343720052	/nfs/dbraw/zinc/72/00/52/343720052.db2.gz	XADCMOVRVSTYLU-UHFFFAOYSA-N	0	0	174.163	0.203	10	30		ACEERN
C=CCOC(=O)C=C(C)N	104689369	343735353	/nfs/dbraw/zinc/73/53/53/343735353.db2.gz	ZQQKPYARJDTPAI-WAYWQWQTSA-N	0	0	141.170	0.578	10	30		ACEERN
CC[C@H]1COCCN1CC=O	105789482	343737033	/nfs/dbraw/zinc/73/70/33/343737033.db2.gz	MYLVXPHRPXBGLT-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
CCCCC(=O)OCC=O	101247478	343723259	/nfs/dbraw/zinc/72/32/59/343723259.db2.gz	QRUJNEDWBUQOMJ-UHFFFAOYSA-N	0	0	144.170	0.919	10	30		ACEERN
CN(C)/C=C\C(=O)c1cnn(C)c1	102079538	343725208	/nfs/dbraw/zinc/72/52/08/343725208.db2.gz	QMWPEMVHSGALOP-PLNGDYQASA-N	0	0	179.223	0.678	10	30		ACEERN
CN(C)/C=C\C(=O)c1ccn(C)n1	102079962	343725332	/nfs/dbraw/zinc/72/53/32/343725332.db2.gz	YCDSXHCGHXKDJR-WAYWQWQTSA-N	0	0	179.223	0.678	10	30		ACEERN
CC1=NN(CCC#N)C(=O)[C@@H]1C	103294662	343726849	/nfs/dbraw/zinc/72/68/49/343726849.db2.gz	DBXPMOKSMWVBRM-ZCFIWIBFSA-N	0	0	165.196	0.754	10	30		ACEERN
Cc1nn(/C(N)=N\O)c(C)c1F	104516874	343731972	/nfs/dbraw/zinc/73/19/72/343731972.db2.gz	LISHZFACQMSYQP-UHFFFAOYSA-N	0	0	172.163	0.191	10	30		ACEERN
CCC(=O)C=C(C)N	104582125	343733484	/nfs/dbraw/zinc/73/34/84/343733484.db2.gz	CAVGDVLMRCBPRF-PLNGDYQASA-N	0	0	113.160	0.828	10	30		ACEERN
CCc1cnc(N)c(C#N)n1	104582976	343733533	/nfs/dbraw/zinc/73/35/33/343733533.db2.gz	JYJVEJWJWWQFBK-UHFFFAOYSA-N	0	0	148.169	0.493	10	30		ACEERN
Cc1c[nH]c(/C(N)=N/O)c1	104593443	343733540	/nfs/dbraw/zinc/73/35/40/343733540.db2.gz	DNDJUBTUDCUEAK-UHFFFAOYSA-N	0	0	139.158	0.418	10	30		ACEERN
N#CCCN1N=C2CCC[C@@H]2C1=O	104707342	343735622	/nfs/dbraw/zinc/73/56/22/343735622.db2.gz	OMDCVVQWSUXCSO-ZETCQYMHSA-N	0	0	177.207	0.898	10	30		ACEERN
N#CCCN1N=C2CCC[C@H]2C1=O	104707340	343735671	/nfs/dbraw/zinc/73/56/71/343735671.db2.gz	OMDCVVQWSUXCSO-SSDOTTSWSA-N	0	0	177.207	0.898	10	30		ACEERN
C=C[C@@H]1NC(=O)[C@@H]1C(C)C	104709558	343735885	/nfs/dbraw/zinc/73/58/85/343735885.db2.gz	SBNIADSRINILRW-NKWVEPMBSA-N	0	0	139.198	0.943	10	30		ACEERN
CCOC(=O)/C(C(C)=O)=C(/C)N	105264652	343736485	/nfs/dbraw/zinc/73/64/85/343736485.db2.gz	YWZVNPLLLHYXDI-ALCCZGGFSA-N	0	0	171.196	0.371	10	30		ACEERN
Cc1c(C#N)c(N)[nH]c2n[nH]c(=O)c1-2	105599165	343736542	/nfs/dbraw/zinc/73/65/42/343736542.db2.gz	KQNWZXSYPAEMFU-UHFFFAOYSA-N	0	0	189.178	0.014	10	30		ACEERN
CC[C@@H]1COCCN1CC=O	105789479	343736937	/nfs/dbraw/zinc/73/69/37/343736937.db2.gz	MYLVXPHRPXBGLT-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
COC(=O)[C@@H]1CCCCN1CCC#N	105979943	343737597	/nfs/dbraw/zinc/73/75/97/343737597.db2.gz	LARLCENFWRMCSS-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
O=CCN(CCO)Cc1ccccc1	106540018	343738180	/nfs/dbraw/zinc/73/81/80/343738180.db2.gz	ZZFSZVLFAWXPST-UHFFFAOYSA-N	0	0	193.246	0.680	10	30		ACEERN
C[C@H]1CC(=O)N([C@@H](C)CC#N)C1=O	106460516	343738215	/nfs/dbraw/zinc/73/82/15/343738215.db2.gz	HGQRPYATCWVAAJ-BQBZGAKWSA-N	0	0	180.207	0.684	10	30		ACEERN
S/N=C/NS	106401050	343738323	/nfs/dbraw/zinc/73/83/23/343738323.db2.gz	OXNLNDYXZBVKFB-UHFFFAOYSA-N	0	0	108.191	0.294	10	30		ACEERN
CCN1C[C@@H](C=O)OC1=O	107115998	343740426	/nfs/dbraw/zinc/74/04/26/343740426.db2.gz	ILEGWVJZMZGBCS-YFKPBYRVSA-N	0	0	143.142	0.026	10	30		ACEERN
O=CC[N@H+]1C[C@H]2C[C@H]2C1	107114631	343740168	/nfs/dbraw/zinc/74/01/68/343740168.db2.gz	GNRRCKHWCQNBPA-KNVOCYPGSA-N	0	0	125.171	0.137	10	30		ACEERN
CN1CCCN(CC#N)C1=O	107117503	343740552	/nfs/dbraw/zinc/74/05/52/343740552.db2.gz	HYSGVKABPGKWAS-UHFFFAOYSA-N	0	0	153.185	0.267	10	30		ACEERN
CC(C)N1C[C@H](C=O)OC1=O	107118485	343740880	/nfs/dbraw/zinc/74/08/80/343740880.db2.gz	UMRHLKOSPFANHP-ZCFIWIBFSA-N	0	0	157.169	0.415	10	30		ACEERN
CC(C)N1C[C@@H](C=O)OC1=O	107118488	343740884	/nfs/dbraw/zinc/74/08/84/343740884.db2.gz	UMRHLKOSPFANHP-LURJTMIESA-N	0	0	157.169	0.415	10	30		ACEERN
CCOC(=O)C#CC(C)(C)O	117081547	343772324	/nfs/dbraw/zinc/77/23/24/343772324.db2.gz	PZMYUPRWUMOPNX-UHFFFAOYSA-N	0	0	156.181	0.324	10	30		ACEERN
Cn1ncc(Cl)c1CC=O	107159257	343744918	/nfs/dbraw/zinc/74/49/18/343744918.db2.gz	PDCPFSIBFFPJBA-UHFFFAOYSA-N	0	0	158.588	0.815	10	30		ACEERN
CN(C)c1ccc(/C(N)=N\O)o1	107331613	343748836	/nfs/dbraw/zinc/74/88/36/343748836.db2.gz	NELGHCOPKCXIOF-UHFFFAOYSA-N	0	0	169.184	0.440	10	30		ACEERN
N/C(=N/O)c1ccc(N2CCCC2)o1	107361298	343749398	/nfs/dbraw/zinc/74/93/98/343749398.db2.gz	CXBJDLLMXOCCFZ-UHFFFAOYSA-N	0	0	195.222	0.974	10	30		ACEERN
Cc1[nH+]c(/C(N)=N\[O-])c2ccccn12	107351108	343749685	/nfs/dbraw/zinc/74/96/85/343749685.db2.gz	GGZODUGWCVYBHE-UHFFFAOYSA-N	0	0	190.206	0.737	10	30		ACEERN
N#Cc1ccc(N2CCOCC2)o1	107337041	343749802	/nfs/dbraw/zinc/74/98/02/343749802.db2.gz	LCGYKYZXINBXRE-UHFFFAOYSA-N	0	0	178.191	0.988	10	30		ACEERN
N/C(=N/[O-])c1[nH+]cn2ccccc12	107335073	343749811	/nfs/dbraw/zinc/74/98/11/343749811.db2.gz	IPKYIXTUMINRLS-UHFFFAOYSA-N	0	0	176.179	0.429	10	30		ACEERN
N#CCCCn1cc(C#N)nn1	108284868	343750943	/nfs/dbraw/zinc/75/09/43/343750943.db2.gz	CFHOWOHHZDXOLO-UHFFFAOYSA-N	0	0	161.168	0.454	10	30		ACEERN
C[C@H](O)CCn1cc(C#N)cn1	108285483	343751176	/nfs/dbraw/zinc/75/11/76/343751176.db2.gz	IXKVPYHVNCIUPH-ZETCQYMHSA-N	0	0	165.196	0.526	10	30		ACEERN
C[C@H](CC#N)NCC(=O)NC(C)(C)C	112463496	343755185	/nfs/dbraw/zinc/75/51/85/343755185.db2.gz	KKBMBBSSWWIPRS-MRVPVSSYSA-N	0	0	197.282	0.793	10	30		ACEERN
C=C(C)CN1CCO[C@@H](C(=O)OC)C1	112672409	343755295	/nfs/dbraw/zinc/75/52/95/343755295.db2.gz	FIQMCYJVXJXMKR-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C[C@@H](CC#N)NCC(=O)NC(C)(C)C	112463493	343755334	/nfs/dbraw/zinc/75/53/34/343755334.db2.gz	KKBMBBSSWWIPRS-QMMMGPOBSA-N	0	0	197.282	0.793	10	30		ACEERN
C=C(C)CN1CCO[C@H](C(=O)OC)C1	112672406	343755582	/nfs/dbraw/zinc/75/55/82/343755582.db2.gz	FIQMCYJVXJXMKR-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
CNC(=O)NCCCCC#N	112734461	343755631	/nfs/dbraw/zinc/75/56/31/343755631.db2.gz	CNNZLKUZORZRHS-UHFFFAOYSA-N	0	0	155.201	0.609	10	30		ACEERN
CON1CCC(=NO)CC1	112980992	343756040	/nfs/dbraw/zinc/75/60/40/343756040.db2.gz	HRWREQCBEKICOM-UHFFFAOYSA-N	0	0	144.174	0.474	10	30		ACEERN
CNC1(C#N)CCN(OC)CC1	112980931	343756115	/nfs/dbraw/zinc/75/61/15/343756115.db2.gz	LLFSPFXWOVWGEY-UHFFFAOYSA-N	0	0	169.228	0.125	10	30		ACEERN
CCONC1(C#N)CCN(OC)CC1	112981433	343756465	/nfs/dbraw/zinc/75/64/65/343756465.db2.gz	NHGXKEINSMDBLT-UHFFFAOYSA-N	0	0	199.254	0.447	10	30		ACEERN
CON1CCC(C#N)(NC2CC2)CC1	112981074	343756601	/nfs/dbraw/zinc/75/66/01/343756601.db2.gz	KVNUYBZAOFTMCR-UHFFFAOYSA-N	0	0	195.266	0.658	10	30		ACEERN
C=CCO[C@@H](CC=C)[C@H](O)CO	113089422	343756668	/nfs/dbraw/zinc/75/66/68/343756668.db2.gz	PYHNERVYDYWNHO-BDAKNGLRSA-N	0	0	172.224	0.487	10	30		ACEERN
C=C[C@H](C)[C@H](O)CO	113108058	343757167	/nfs/dbraw/zinc/75/71/67/343757167.db2.gz	KMPBSNWACXDMII-NTSWFWBYSA-N	0	0	116.160	0.162	10	30		ACEERN
CO/C=C(\C(C)=O)C(=O)OC	113240244	343757646	/nfs/dbraw/zinc/75/76/46/343757646.db2.gz	RDEHDFHNQPTQFC-GQCTYLIASA-N	0	0	158.153	0.279	10	30		ACEERN
N#Cc1ncc(N2CCCC2)cn1	113219344	343757665	/nfs/dbraw/zinc/75/76/65/343757665.db2.gz	MGVFPUMEAMGCCC-UHFFFAOYSA-N	0	0	174.207	0.948	10	30		ACEERN
C#CC1(O)CCSCC1	113363783	343758777	/nfs/dbraw/zinc/75/87/77/343758777.db2.gz	UOJVNGHCLBETMY-UHFFFAOYSA-N	0	0	142.223	0.878	10	30		ACEERN
C#CCCC(=O)N(C)C	113357191	343758934	/nfs/dbraw/zinc/75/89/34/343758934.db2.gz	YFYSMOHZDAWQHM-UHFFFAOYSA-N	0	0	125.171	0.488	10	30		ACEERN
C#Cc1cccnc1[N+](=O)[O-]	113557307	343759184	/nfs/dbraw/zinc/75/91/84/343759184.db2.gz	LWLQYWCSTRRVFE-UHFFFAOYSA-N	0	0	148.121	0.971	10	30		ACEERN
C[C@](O)(S)N=O	113562861	343759317	/nfs/dbraw/zinc/75/93/17/343759317.db2.gz	KWXWMVWVXKFTEG-REOHCLBHSA-N	0	0	107.134	0.349	10	30		ACEERN
N#Cc1cc(CNC=O)ccc1F	113559341	343759321	/nfs/dbraw/zinc/75/93/21/343759321.db2.gz	ITXYLWKZYITZSF-UHFFFAOYSA-N	0	0	178.166	0.943	10	30		ACEERN
CS(=O)(=O)OCCCC1(O)CC1	113688336	343759996	/nfs/dbraw/zinc/75/99/96/343759996.db2.gz	COUHLHMCTPDCQB-UHFFFAOYSA-N	0	0	194.252	0.268	10	30		ACEERN
CN1C=CN(CC#N)C1	113684716	343760013	/nfs/dbraw/zinc/76/00/13/343760013.db2.gz	GXSNIERAZJAQRZ-UHFFFAOYSA-N	0	0	123.159	0.186	10	30		ACEERN
CS(=O)(=O)OCc1ccccn1	114223481	343761955	/nfs/dbraw/zinc/76/19/55/343761955.db2.gz	NGPONWYYFOFPIC-UHFFFAOYSA-N	0	0	187.220	0.558	10	30	in-vitro	ACEERN
N#Cc1ncccc1-n1nccn1	114214359	343761979	/nfs/dbraw/zinc/76/19/79/343761979.db2.gz	KORABRIAOWKUGW-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
N/C(=N\O)c1ccc(F)s1	114296888	343762087	/nfs/dbraw/zinc/76/20/87/343762087.db2.gz	BGSMUSHJFFXFSY-UHFFFAOYSA-N	0	0	160.173	0.982	10	30		ACEERN
C=CC[C@](C)(O)C(=O)OC	114268259	343762118	/nfs/dbraw/zinc/76/21/18/343762118.db2.gz	JZDKUMJBPCMQJF-ZETCQYMHSA-N	0	0	144.170	0.487	10	30		ACEERN
CCOCC(=O)CC#N	114407628	343762804	/nfs/dbraw/zinc/76/28/04/343762804.db2.gz	RQJOWKSETNOLGH-UHFFFAOYSA-N	0	0	127.143	0.506	10	30		ACEERN
CS(=O)(=O)OCc1nccs1	114436297	343762851	/nfs/dbraw/zinc/76/28/51/343762851.db2.gz	ZWUZXULMZBZFHY-UHFFFAOYSA-N	0	0	193.249	0.619	10	30		ACEERN
CC1(C)OC(=O)[C@H](CC=O)O1	114608104	343763751	/nfs/dbraw/zinc/76/37/51/343763751.db2.gz	AXZMBXXTNXSOCI-YFKPBYRVSA-N	0	0	158.153	0.254	10	30		ACEERN
OC[C@H]1C[C@@H]2O[C@@H]2C1	114582848	343763806	/nfs/dbraw/zinc/76/38/06/343763806.db2.gz	ZWMXHPOWONDHGL-STNDOWJSSA-N	0	0	114.144	0.156	10	30		ACEERN
C#Cc1cccc(C(=O)NOC)c1	114678244	343764185	/nfs/dbraw/zinc/76/41/85/343764185.db2.gz	NEFIGUZBIKAKQH-UHFFFAOYSA-N	0	0	175.187	0.959	10	30		ACEERN
N#Cc1nc(N)cnc1Br	114769445	343764315	/nfs/dbraw/zinc/76/43/15/343764315.db2.gz	KKNKTGJHYBZZDG-UHFFFAOYSA-N	0	0	199.011	0.693	10	30		ACEERN
C=NN1CCSCC1	115061253	343765663	/nfs/dbraw/zinc/76/56/63/343765663.db2.gz	SIQLBECYLIDITA-UHFFFAOYSA-N	0	0	130.216	0.651	10	30		ACEERN
C[C@@H](S)N(C)C	115300930	343766019	/nfs/dbraw/zinc/76/60/19/343766019.db2.gz	PURYCGFBBYVQEQ-SCSAIBSYSA-N	0	0	105.206	0.824	10	30		ACEERN
C=CCOC(=O)N1CCCC1=O	115170212	343766170	/nfs/dbraw/zinc/76/61/70/343766170.db2.gz	XQISCCMULSMXNJ-UHFFFAOYSA-N	0	0	169.180	0.931	10	30		ACEERN
C[C@H](S)N(C)C	115300932	343766173	/nfs/dbraw/zinc/76/61/73/343766173.db2.gz	PURYCGFBBYVQEQ-BYPYZUCNSA-N	0	0	105.206	0.824	10	30		ACEERN
CCOC(=O)CC1=C[C@@H](O)CC1=O	115312263	343766752	/nfs/dbraw/zinc/76/67/52/343766752.db2.gz	CWAHSTJYZRCDQZ-SSDOTTSWSA-N	0	0	184.191	0.200	10	30		ACEERN
CCOC(=O)CC1=C[C@H](O)CC1=O	115312265	343766716	/nfs/dbraw/zinc/76/67/16/343766716.db2.gz	CWAHSTJYZRCDQZ-ZETCQYMHSA-N	0	0	184.191	0.200	10	30		ACEERN
CC(C)Cn1cnc(C#N)c1N	115798788	343767620	/nfs/dbraw/zinc/76/76/20/343767620.db2.gz	YEQAWVVBOQPOGJ-UHFFFAOYSA-N	0	0	164.212	0.993	10	30		ACEERN
COCCOC1CCN(CC#N)CC1	115821839	343767853	/nfs/dbraw/zinc/76/78/53/343767853.db2.gz	DWBONQRRTUZAJG-UHFFFAOYSA-N	0	0	198.266	0.637	10	30		ACEERN
CC(C)(O)C#Cc1ccc(N)nc1	115928846	343767832	/nfs/dbraw/zinc/76/78/32/343767832.db2.gz	TUTUTUJODZAPSZ-UHFFFAOYSA-N	0	0	176.219	0.786	10	30		ACEERN
CC(C)(C#N)[C@H](O)CCO	116014479	343767881	/nfs/dbraw/zinc/76/78/81/343767881.db2.gz	CPZYETQIWRSUAF-ZCFIWIBFSA-N	0	0	143.186	0.279	10	30		ACEERN
CS(=O)(=O)c1ccc(CC=O)cc1	116149300	343768413	/nfs/dbraw/zinc/76/84/13/343768413.db2.gz	YNXTXKYTXYNPEZ-UHFFFAOYSA-N	0	0	198.243	0.832	10	30	in-vitro	ACEERN
CCC(=O)C#CC(=O)OC	116348130	343768880	/nfs/dbraw/zinc/76/88/80/343768880.db2.gz	IBVXAIZYCMSYMJ-UHFFFAOYSA-N	0	0	140.138	0.142	10	30		ACEERN
Cc1nnnn1-c1ccc(C#N)cn1	116239295	343769051	/nfs/dbraw/zinc/76/90/51/343769051.db2.gz	YCIXPGNQZKUZFE-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
COC(=O)C#CCOC[C@H]1CCCO1	116406095	343769405	/nfs/dbraw/zinc/76/94/05/343769405.db2.gz	RELAIWHLOZAMCQ-SECBINFHSA-N	0	0	198.218	0.358	10	30		ACEERN
COC(=O)C#CCOC[C@@H]1CCCO1	116406093	343769734	/nfs/dbraw/zinc/76/97/34/343769734.db2.gz	RELAIWHLOZAMCQ-VIFPVBQESA-N	0	0	198.218	0.358	10	30		ACEERN
Cc1ccc(C#CCO)nc1	116459784	343769762	/nfs/dbraw/zinc/76/97/62/343769762.db2.gz	PJXXAJJMYWQRRH-UHFFFAOYSA-N	0	0	147.177	0.734	10	30		ACEERN
CCOC(=O)C#CCN1CCCC1	116411532	343769771	/nfs/dbraw/zinc/76/97/71/343769771.db2.gz	DJHMTJLRTLOURD-UHFFFAOYSA-N	0	0	181.235	0.649	10	30		ACEERN
C#C[C@](C)(O)c1ncc(C)o1	116669313	343770409	/nfs/dbraw/zinc/77/04/09/343770409.db2.gz	MXGGNCKWFYZLLL-QMMMGPOBSA-N	0	0	151.165	0.824	10	30		ACEERN
CCOC(=O)C(O)=CC(=O)C1CC1	116872303	343770688	/nfs/dbraw/zinc/77/06/88/343770688.db2.gz	RGJUBHDTGBCTNY-ALCCZGGFSA-N	0	0	184.191	0.971	10	30		ACEERN
C=CC(=O)OCCC=O	116829642	343770762	/nfs/dbraw/zinc/77/07/62/343770762.db2.gz	RMPDQTMUVLKZCJ-UHFFFAOYSA-N	0	0	128.127	0.305	10	30		ACEERN
[NH3+]CC#Cc1cccc(C(=O)[O-])c1	116829146	343770773	/nfs/dbraw/zinc/77/07/73/343770773.db2.gz	OYXCMFRBUMAUBD-UHFFFAOYSA-N	0	0	175.187	0.695	10	30		ACEERN
O=CC1=C(O)Cc2ccccc2O1	117094975	343771999	/nfs/dbraw/zinc/77/19/99/343771999.db2.gz	TZNBPFQQOMOZNR-JTQLQIEISA-N	0	0	176.171	0.758	10	30		ACEERN
O=CC1=C(O)Cc2ccccc2O1	117094977	343772067	/nfs/dbraw/zinc/77/20/67/343772067.db2.gz	TZNBPFQQOMOZNR-SNVBAGLBSA-N	0	0	176.171	0.758	10	30		ACEERN
C#CCOCC(C)(CO)COCC#C	117133912	343772082	/nfs/dbraw/zinc/77/20/82/343772082.db2.gz	PFWIKAKNYIYSOM-UHFFFAOYSA-N	0	0	196.246	0.285	10	30		ACEERN
N#Cc1cnccc1NCCO	117532764	343772821	/nfs/dbraw/zinc/77/28/21/343772821.db2.gz	QMZXRJZVIOCFOE-UHFFFAOYSA-N	0	0	163.180	0.357	10	30		ACEERN
C=C[C@@H](COCCO)OC	117576933	343773151	/nfs/dbraw/zinc/77/31/51/343773151.db2.gz	KUXMOIZBANXCJO-ZETCQYMHSA-N	0	0	146.186	0.196	10	30		ACEERN
Cc1cc(COS(C)(=O)=O)on1	117596965	343773212	/nfs/dbraw/zinc/77/32/12/343773212.db2.gz	MUINBJPYGBLWOX-UHFFFAOYSA-N	0	0	191.208	0.459	10	30		ACEERN
C#CCOS(=O)(=O)CC=C	117751363	343773323	/nfs/dbraw/zinc/77/33/23/343773323.db2.gz	HWEAHLHHOOCWDE-UHFFFAOYSA-N	0	0	160.194	0.152	10	30		ACEERN
C=C[C@H](COCCO)OC	117576932	343773416	/nfs/dbraw/zinc/77/34/16/343773416.db2.gz	KUXMOIZBANXCJO-SSDOTTSWSA-N	0	0	146.186	0.196	10	30		ACEERN
C=CC[C@@H]1C=C[C@H](O)[C@@H](CO)O1	118444017	343775464	/nfs/dbraw/zinc/77/54/64/343775464.db2.gz	PEAYPDCOVFUQMY-HRDYMLBCSA-N	0	0	170.208	0.239	10	30		ACEERN
C=CC(=O)OCCCC=O	118545085	343776204	/nfs/dbraw/zinc/77/62/04/343776204.db2.gz	UBZPJVFMELYGEP-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
Cc1cccc(S(N)(=O)=O)c1C#N	118885672	343777380	/nfs/dbraw/zinc/77/73/80/343777380.db2.gz	AHJDVNVLJKOTQX-UHFFFAOYSA-N	0	0	196.231	0.514	10	30		ACEERN
C[C@H]1CN(CC#N)CCS1	122509746	343780029	/nfs/dbraw/zinc/78/00/29/343780029.db2.gz	YPCMCEDJRNCFKT-ZETCQYMHSA-N	0	0	156.254	0.947	10	30		ACEERN
N#Cc1ccc(N2CC(CO)C2)cn1	122696166	343781018	/nfs/dbraw/zinc/78/10/18/343781018.db2.gz	BAXPGSLIXYHADX-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
CN(CC#N)Cc1ccn(C)n1	123129458	343781816	/nfs/dbraw/zinc/78/18/16/343781816.db2.gz	YDDAYRLPGVOXBE-UHFFFAOYSA-N	0	0	164.212	0.375	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)N(C)[C@@H](C)C#N	123734391	343784263	/nfs/dbraw/zinc/78/42/63/343784263.db2.gz	YLVSSBGFEBRNNB-XHNCKOQMSA-N	0	0	196.250	0.782	10	30		ACEERN
CCN(CC#N)Cc1ccn(C)n1	123840099	343784515	/nfs/dbraw/zinc/78/45/15/343784515.db2.gz	SNFUSTZMQHAJHE-UHFFFAOYSA-N	0	0	178.239	0.766	10	30		ACEERN
CN(CCC#N)CC1(O)CCOCC1	123791860	343784655	/nfs/dbraw/zinc/78/46/55/343784655.db2.gz	NGCBFEIERAMDEI-UHFFFAOYSA-N	0	0	198.266	0.373	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@H]1CNC(=O)C1	123982027	343784825	/nfs/dbraw/zinc/78/48/25/343784825.db2.gz	UPOFPCYHNSBXPP-HTQZYQBOSA-N	0	0	196.250	0.203	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@H]1CNC(=O)C1	123981810	343785074	/nfs/dbraw/zinc/78/50/74/343785074.db2.gz	UPOFPCYHNSBXPP-JGVFFNPUSA-N	0	0	196.250	0.203	10	30		ACEERN
C=CC[C@H](C)NC(=O)[C@@H]1CNC(=O)C1	123982243	343785093	/nfs/dbraw/zinc/78/50/93/343785093.db2.gz	UPOFPCYHNSBXPP-YUMQZZPRSA-N	0	0	196.250	0.203	10	30		ACEERN
C=CC[C@@H](C)NC(=O)[C@@H]1CNC(=O)C1	123982495	343785226	/nfs/dbraw/zinc/78/52/26/343785226.db2.gz	UPOFPCYHNSBXPP-SFYZADRCSA-N	0	0	196.250	0.203	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)[C@@H](C)CO	124180523	343785574	/nfs/dbraw/zinc/78/55/74/343785574.db2.gz	JZROPHZWSGIJTD-JGVFFNPUSA-N	0	0	184.239	0.375	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)[C@@H](C)CO	124180287	343785680	/nfs/dbraw/zinc/78/56/80/343785680.db2.gz	JZROPHZWSGIJTD-YUMQZZPRSA-N	0	0	184.239	0.375	10	30		ACEERN
C[C@H](CO)N(C)c1cnc(C#N)cn1	124188076	343785842	/nfs/dbraw/zinc/78/58/42/343785842.db2.gz	PYKIWJRVPAKLPF-SSDOTTSWSA-N	0	0	192.222	0.165	10	30		ACEERN
C[C@@H](CO)N(C)c1cnc(C#N)cn1	124187803	343785896	/nfs/dbraw/zinc/78/58/96/343785896.db2.gz	PYKIWJRVPAKLPF-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
C[C@@H](CO)N(C)c1cc(C#N)ccn1	124187347	343785970	/nfs/dbraw/zinc/78/59/70/343785970.db2.gz	RVNHJIWXDKTOJU-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
Cn1ccc(Cn2ccnc2C#N)n1	124427023	343786795	/nfs/dbraw/zinc/78/67/95/343786795.db2.gz	YNEDVINRRCCNDO-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
Cn1ccc(CNCCCC#N)n1	124753346	343787401	/nfs/dbraw/zinc/78/74/01/343787401.db2.gz	HYJRMQDAGHROCI-UHFFFAOYSA-N	0	0	178.239	0.813	10	30		ACEERN
C=CCCCN(C)S(C)(=O)=O	125106239	343788846	/nfs/dbraw/zinc/78/88/46/343788846.db2.gz	GTOSKDLFWLUILE-UHFFFAOYSA-N	0	0	177.269	0.844	10	30		ACEERN
C=CCCCN(C)S(N)(=O)=O	125106486	343788914	/nfs/dbraw/zinc/78/89/14/343788914.db2.gz	KPWYNVSMJKEWNG-UHFFFAOYSA-N	0	0	178.257	0.088	10	30		ACEERN
C=CCCCN(C)C(=O)c1cn[nH]n1	125095868	343789160	/nfs/dbraw/zinc/78/91/60/343789160.db2.gz	OHQKRWQEPYESCC-UHFFFAOYSA-N	0	0	194.238	0.843	10	30		ACEERN
CC[C@H](C#N)C(=O)NC1(CO)CC1	126557288	343794300	/nfs/dbraw/zinc/79/43/00/343794300.db2.gz	HLWGKFDXTXVJDR-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC1(CO)CC1	126557051	343794361	/nfs/dbraw/zinc/79/43/61/343794361.db2.gz	HLWGKFDXTXVJDR-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
C#CC[C@H](NN)c1scnc1C	126638974	343794807	/nfs/dbraw/zinc/79/48/07/343794807.db2.gz	AYXKOOHJMULXDH-ZETCQYMHSA-N	0	0	181.264	0.979	10	30		ACEERN
C#CC[C@H](NN)c1csnn1	126638183	343794914	/nfs/dbraw/zinc/79/49/14/343794914.db2.gz	HVXWSHFAGDRIJV-YFKPBYRVSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@@H](NN)c1cnns1	126611791	343794987	/nfs/dbraw/zinc/79/49/87/343794987.db2.gz	SVXOTBZBFTYFQW-RXMQYKEDSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@@H](NN)c1snnc1C	126610095	343795020	/nfs/dbraw/zinc/79/50/20/343795020.db2.gz	CPVAGBPFHZVKSL-ZCFIWIBFSA-N	0	0	182.252	0.374	10	30		ACEERN
C#CC[C@@H](NN)c1csnn1	126638431	343795117	/nfs/dbraw/zinc/79/51/17/343795117.db2.gz	HVXWSHFAGDRIJV-RXMQYKEDSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@@H](NN)c1scnc1C	126638711	343795119	/nfs/dbraw/zinc/79/51/19/343795119.db2.gz	AYXKOOHJMULXDH-SSDOTTSWSA-N	0	0	181.264	0.979	10	30		ACEERN
C#CC[C@H](NN)c1snnc1C	126610343	343795133	/nfs/dbraw/zinc/79/51/33/343795133.db2.gz	CPVAGBPFHZVKSL-LURJTMIESA-N	0	0	182.252	0.374	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(C)nc1	126639684	343795162	/nfs/dbraw/zinc/79/51/62/343795162.db2.gz	ICAVUUNZMWRPCJ-SNVBAGLBSA-N	0	0	175.235	0.918	10	30		ACEERN
C#CC[C@H](NN)c1cnns1	126611556	343795181	/nfs/dbraw/zinc/79/51/81/343795181.db2.gz	SVXOTBZBFTYFQW-YFKPBYRVSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCCCO1	126650548	343795349	/nfs/dbraw/zinc/79/53/49/343795349.db2.gz	BTCAEVJLXMTNJK-IUCAKERBSA-N	0	0	168.240	0.411	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCCCO1	126650989	343795370	/nfs/dbraw/zinc/79/53/70/343795370.db2.gz	BTCAEVJLXMTNJK-DTWKUNHWSA-N	0	0	168.240	0.411	10	30		ACEERN
C#CC[C@@H](NN)c1csc(C)n1	126680720	343795397	/nfs/dbraw/zinc/79/53/97/343795397.db2.gz	CIYGYLCQZWTYCS-SSDOTTSWSA-N	0	0	181.264	0.979	10	30		ACEERN
C#CC[C@H](NN)c1c(C)nn(C)c1C	126651399	343795483	/nfs/dbraw/zinc/79/54/83/343795483.db2.gz	OFJLFNITHJLFHT-VIFPVBQESA-N	0	0	192.266	0.565	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CCCCO1	126650839	343795496	/nfs/dbraw/zinc/79/54/96/343795496.db2.gz	BTCAEVJLXMTNJK-BDAKNGLRSA-N	0	0	168.240	0.411	10	30		ACEERN
C#CC[C@H](NN)c1csc(C)n1	126680939	343795506	/nfs/dbraw/zinc/79/55/06/343795506.db2.gz	CIYGYLCQZWTYCS-ZETCQYMHSA-N	0	0	181.264	0.979	10	30		ACEERN
C#CC[C@H](NN)c1ccnnc1	126681158	343795562	/nfs/dbraw/zinc/79/55/62/343795562.db2.gz	VHJHMMACOZTCLD-QMMMGPOBSA-N	0	0	162.196	0.004	10	30		ACEERN
C#CC[C@@H](NN)c1c(C)nn(C)c1C	126651268	343795567	/nfs/dbraw/zinc/79/55/67/343795567.db2.gz	OFJLFNITHJLFHT-SECBINFHSA-N	0	0	192.266	0.565	10	30		ACEERN
C#CC[C@@H](NN)c1ccnnc1	126681359	343795623	/nfs/dbraw/zinc/79/56/23/343795623.db2.gz	VHJHMMACOZTCLD-MRVPVSSYSA-N	0	0	162.196	0.004	10	30		ACEERN
C#CC[C@@H](NN)c1cnsn1	126643352	343795666	/nfs/dbraw/zinc/79/56/66/343795666.db2.gz	RQXNJQCLTVZZIN-RXMQYKEDSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@H](NN)c1ccc(C)nc1	126639934	343795705	/nfs/dbraw/zinc/79/57/05/343795705.db2.gz	ICAVUUNZMWRPCJ-JTQLQIEISA-N	0	0	175.235	0.918	10	30		ACEERN
C#CC[C@H](NN)c1cnsn1	126643155	343795716	/nfs/dbraw/zinc/79/57/16/343795716.db2.gz	RQXNJQCLTVZZIN-YFKPBYRVSA-N	0	0	168.225	0.066	10	30		ACEERN
C#CC[C@H](NN)c1cnc(C)cn1	126689332	343795917	/nfs/dbraw/zinc/79/59/17/343795917.db2.gz	VZHGFQKOFFMERB-QMMMGPOBSA-N	0	0	176.223	0.313	10	30		ACEERN
C#CC[C@H](NN)c1cc(C)nn1C	126695657	343795926	/nfs/dbraw/zinc/79/59/26/343795926.db2.gz	OGIIYBXUZBQYJW-QMMMGPOBSA-N	0	0	178.239	0.256	10	30		ACEERN
C#CC[C@@H](NN)c1cncc(F)c1	126722460	343796024	/nfs/dbraw/zinc/79/60/24/343796024.db2.gz	FZSXWAYBIKGUMJ-SECBINFHSA-N	0	0	179.198	0.748	10	30		ACEERN
C#CC[C@@H](NN)c1cnc(C)cn1	126689100	343796033	/nfs/dbraw/zinc/79/60/33/343796033.db2.gz	VZHGFQKOFFMERB-MRVPVSSYSA-N	0	0	176.223	0.313	10	30		ACEERN
C#CC[C@@H](NN)c1cc(C)nn1C	126695434	343796136	/nfs/dbraw/zinc/79/61/36/343796136.db2.gz	OGIIYBXUZBQYJW-MRVPVSSYSA-N	0	0	178.239	0.256	10	30		ACEERN
C#CC[C@H](NN)c1cncc(F)c1	126722234	343796190	/nfs/dbraw/zinc/79/61/90/343796190.db2.gz	FZSXWAYBIKGUMJ-VIFPVBQESA-N	0	0	179.198	0.748	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CCSC1	126740340	343796522	/nfs/dbraw/zinc/79/65/22/343796522.db2.gz	RDFPGSUWNNKBKC-JGVFFNPUSA-N	0	0	170.281	0.595	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CCSC1	126739884	343796663	/nfs/dbraw/zinc/79/66/63/343796663.db2.gz	RDFPGSUWNNKBKC-HTQZYQBOSA-N	0	0	170.281	0.595	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCSC1	126739632	343796826	/nfs/dbraw/zinc/79/68/26/343796826.db2.gz	RDFPGSUWNNKBKC-SFYZADRCSA-N	0	0	170.281	0.595	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCSC1	126740088	343796844	/nfs/dbraw/zinc/79/68/44/343796844.db2.gz	RDFPGSUWNNKBKC-YUMQZZPRSA-N	0	0	170.281	0.595	10	30		ACEERN
Cc1nn(C)cc1CNC(=O)CS	126833871	343797664	/nfs/dbraw/zinc/79/76/64/343797664.db2.gz	VNHOIJCPMIPDHC-UHFFFAOYSA-N	0	0	199.279	0.275	10	30		ACEERN
Cn1ncnc1SCC#N	126926092	343800316	/nfs/dbraw/zinc/80/03/16/343800316.db2.gz	AVMZGWMOSSMJST-UHFFFAOYSA-N	0	0	154.198	0.431	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)CC[C@@H]1O	126977309	343801885	/nfs/dbraw/zinc/80/18/85/343801885.db2.gz	WBDHNBVBJYPHQH-KWQFWETISA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)CC[C@@H]1O	126977072	343802293	/nfs/dbraw/zinc/80/22/93/343802293.db2.gz	WBDHNBVBJYPHQH-KCJUWKMLSA-N	0	0	195.262	0.936	10	30		ACEERN
C=CCC(=O)N1CC[C@H](O)[C@H](C)C1	127100668	343804136	/nfs/dbraw/zinc/80/41/36/343804136.db2.gz	WZCWNGUDNBFGHG-BDAKNGLRSA-N	0	0	183.251	0.792	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NC2CC2)CN1C	127112229	343804208	/nfs/dbraw/zinc/80/42/08/343804208.db2.gz	BWJJIQWRRKWNEZ-SCZZXKLOSA-N	0	0	179.267	0.725	10	30		ACEERN
CC(C)N[C@]1(C#N)C[C@@H](C)N(C)C1	127111351	343804277	/nfs/dbraw/zinc/80/42/77/343804277.db2.gz	WNALKDVNYPAAIR-ZJUUUORDSA-N	0	0	181.283	0.971	10	30		ACEERN
C[C@H]1C[C@](C#N)(NC2CC2)CN1C	127112870	343804301	/nfs/dbraw/zinc/80/43/01/343804301.db2.gz	BWJJIQWRRKWNEZ-WCBMZHEXSA-N	0	0	179.267	0.725	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NC2CC2)CN1C	127112668	343804341	/nfs/dbraw/zinc/80/43/41/343804341.db2.gz	BWJJIQWRRKWNEZ-PSASIEDQSA-N	0	0	179.267	0.725	10	30		ACEERN
CC(C)N[C@@]1(C#N)C[C@@H](C)N(C)C1	127111774	343804350	/nfs/dbraw/zinc/80/43/50/343804350.db2.gz	WNALKDVNYPAAIR-NXEZZACHSA-N	0	0	181.283	0.971	10	30		ACEERN
CC(C)N[C@@]1(C#N)C[C@H](C)N(C)C1	127111998	343804361	/nfs/dbraw/zinc/80/43/61/343804361.db2.gz	WNALKDVNYPAAIR-VHSXEESVSA-N	0	0	181.283	0.971	10	30		ACEERN
C=CCC(=O)N1CC[C@H](O)[C@@H](C)C1	127100882	343804423	/nfs/dbraw/zinc/80/44/23/343804423.db2.gz	WZCWNGUDNBFGHG-IUCAKERBSA-N	0	0	183.251	0.792	10	30		ACEERN
CC(C)N[C@]1(C#N)C[C@H](C)N(C)C1	127111556	343804455	/nfs/dbraw/zinc/80/44/55/343804455.db2.gz	WNALKDVNYPAAIR-UWVGGRQHSA-N	0	0	181.283	0.971	10	30		ACEERN
C=CCC(=O)N1CC[C@@H](O)[C@@H](C)C1	127101406	343804474	/nfs/dbraw/zinc/80/44/74/343804474.db2.gz	WZCWNGUDNBFGHG-DTWKUNHWSA-N	0	0	183.251	0.792	10	30		ACEERN
C=CCC(=O)N1CC[C@@H](O)[C@H](C)C1	127101108	343804485	/nfs/dbraw/zinc/80/44/85/343804485.db2.gz	WZCWNGUDNBFGHG-RKDXNWHRSA-N	0	0	183.251	0.792	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NC2CC2)CN1C	127112438	343804501	/nfs/dbraw/zinc/80/45/01/343804501.db2.gz	BWJJIQWRRKWNEZ-WPRPVWTQSA-N	0	0	179.267	0.725	10	30		ACEERN
CCC(=O)Nc1nn(C)cc1C#N	127146364	343804812	/nfs/dbraw/zinc/80/48/12/343804812.db2.gz	QDRBJWKKQYFXHK-UHFFFAOYSA-N	0	0	178.195	0.640	10	30		ACEERN
CN(C)c1nn(C)cc1C#N	127149154	343805370	/nfs/dbraw/zinc/80/53/70/343805370.db2.gz	JAIPAAWHEWSCSX-UHFFFAOYSA-N	0	0	150.185	0.358	10	30		ACEERN
CCOC(=O)Nc1nn(C)cc1C#N	127147730	343805389	/nfs/dbraw/zinc/80/53/89/343805389.db2.gz	QMTBRODVNSYVRY-UHFFFAOYSA-N	0	0	194.194	0.860	10	30		ACEERN
C[C@H]1CCN1c1nn(C)cc1C#N	127151077	343805422	/nfs/dbraw/zinc/80/54/22/343805422.db2.gz	BERIRRGWFHLVHS-ZETCQYMHSA-N	0	0	176.223	0.890	10	30		ACEERN
CC1CN(c2nn(C)cc2C#N)C1	127148676	343805497	/nfs/dbraw/zinc/80/54/97/343805497.db2.gz	OYDGWPBHJLEDCE-UHFFFAOYSA-N	0	0	176.223	0.748	10	30		ACEERN
Cn1cc(C#N)c(N2CCOC2=O)n1	127151999	343805511	/nfs/dbraw/zinc/80/55/11/343805511.db2.gz	CBNRGKUUSOIUBH-UHFFFAOYSA-N	0	0	192.178	0.248	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NCC2CC2)CN1C	127159449	343805556	/nfs/dbraw/zinc/80/55/56/343805556.db2.gz	MMWOLFHZBCLDBS-ONGXEEELSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCC2CC2)CN1C	127159638	343805560	/nfs/dbraw/zinc/80/55/60/343805560.db2.gz	MMWOLFHZBCLDBS-MWLCHTKSSA-N	0	0	193.294	0.972	10	30		ACEERN
Cn1cc(C#N)c(N2CCCC2=O)n1	127152983	343805564	/nfs/dbraw/zinc/80/55/64/343805564.db2.gz	GQAXELZWGAHVMJ-UHFFFAOYSA-N	0	0	190.206	0.419	10	30		ACEERN
C[C@H]1C[C@](C#N)(NCC2CC2)CN1C	127159878	343805566	/nfs/dbraw/zinc/80/55/66/343805566.db2.gz	MMWOLFHZBCLDBS-GXSJLCMTSA-N	0	0	193.294	0.972	10	30		ACEERN
C[C@@H]1CCN1c1nn(C)cc1C#N	127150861	343805585	/nfs/dbraw/zinc/80/55/85/343805585.db2.gz	BERIRRGWFHLVHS-SSDOTTSWSA-N	0	0	176.223	0.890	10	30		ACEERN
Cn1cc(C#N)c(N2CC3(CC3)C2)n1	127151579	343805604	/nfs/dbraw/zinc/80/56/04/343805604.db2.gz	PPNDUPPYOPEUDI-UHFFFAOYSA-N	0	0	188.234	0.892	10	30		ACEERN
Cn1cc(C#N)c(N2CCCC2)n1	127148230	343805607	/nfs/dbraw/zinc/80/56/07/343805607.db2.gz	XXVWRRNURXONAP-UHFFFAOYSA-N	0	0	176.223	0.892	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCC2CC2)CN1C	127159244	343805661	/nfs/dbraw/zinc/80/56/61/343805661.db2.gz	MMWOLFHZBCLDBS-KOLCDFICSA-N	0	0	193.294	0.972	10	30		ACEERN
C=CCN[C@]1(C#N)C[C@@H](C)N(C)C1	127169590	343806097	/nfs/dbraw/zinc/80/60/97/343806097.db2.gz	ZMGWCDNCMJXXAG-ZJUUUORDSA-N	0	0	179.267	0.748	10	30		ACEERN
C=CCN[C@@]1(C#N)C[C@@H](C)N(C)C1	127170002	343806141	/nfs/dbraw/zinc/80/61/41/343806141.db2.gz	ZMGWCDNCMJXXAG-NXEZZACHSA-N	0	0	179.267	0.748	10	30		ACEERN
C=CCN[C@@]1(C#N)C[C@H](C)N(C)C1	127170164	343806214	/nfs/dbraw/zinc/80/62/14/343806214.db2.gz	ZMGWCDNCMJXXAG-VHSXEESVSA-N	0	0	179.267	0.748	10	30		ACEERN
C#CCN[C@@]1(C#N)C[C@@H](C)N(C)C1	127170803	343806221	/nfs/dbraw/zinc/80/62/21/343806221.db2.gz	PKXOBEYMVLIDPT-NXEZZACHSA-N	0	0	177.251	0.196	10	30		ACEERN
C#CCN[C@@]1(C#N)C[C@H](C)N(C)C1	127171040	343806274	/nfs/dbraw/zinc/80/62/74/343806274.db2.gz	PKXOBEYMVLIDPT-VHSXEESVSA-N	0	0	177.251	0.196	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@H](C)N(C)C1	127170465	343806282	/nfs/dbraw/zinc/80/62/82/343806282.db2.gz	PKXOBEYMVLIDPT-UWVGGRQHSA-N	0	0	177.251	0.196	10	30		ACEERN
C=CCN[C@]1(C#N)C[C@H](C)N(C)C1	127169797	343806311	/nfs/dbraw/zinc/80/63/11/343806311.db2.gz	ZMGWCDNCMJXXAG-UWVGGRQHSA-N	0	0	179.267	0.748	10	30		ACEERN
C=C(Cl)CNc1nccn(C)c1=O	127195945	343806900	/nfs/dbraw/zinc/80/69/00/343806900.db2.gz	DSACIKHCVWWIIB-UHFFFAOYSA-N	0	0	199.641	0.945	10	30		ACEERN
C#CC[C@@H](C)Nc1nnnn1C	127312714	343809560	/nfs/dbraw/zinc/80/95/60/343809560.db2.gz	GENXNQKJOBZZIU-ZCFIWIBFSA-N	0	0	165.200	0.034	10	30		ACEERN
C#CC[C@@H](C)Nc1cncc(N)n1	127326794	343809853	/nfs/dbraw/zinc/80/98/53/343809853.db2.gz	VEIPDGGVEKNAQF-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@H](C)Nc1nnnn1C	127312453	343809897	/nfs/dbraw/zinc/80/98/97/343809897.db2.gz	GENXNQKJOBZZIU-LURJTMIESA-N	0	0	165.200	0.034	10	30		ACEERN
N/C(Cn1cnc2c1CCCC2)=N\O	127333927	343810352	/nfs/dbraw/zinc/81/03/52/343810352.db2.gz	VDIURCVTBSMKQN-UHFFFAOYSA-N	0	0	194.238	0.508	10	30		ACEERN
Cn1ncnc1NC(=O)C1(C#N)CC1	127343490	343810442	/nfs/dbraw/zinc/81/04/42/343810442.db2.gz	ARQUBQAFHIQMJF-UHFFFAOYSA-N	0	0	191.194	0.057	10	30		ACEERN
CC(C)=CC(=O)c1cn[nH]n1	127379112	343811231	/nfs/dbraw/zinc/81/12/31/343811231.db2.gz	AZKNREJHJUCFOV-UHFFFAOYSA-N	0	0	151.169	0.954	10	30		ACEERN
C#CC[C@@H](CC)NC(N)=O	127559946	343813846	/nfs/dbraw/zinc/81/38/46/343813846.db2.gz	BQFGBFVKHVVUEO-ZCFIWIBFSA-N	0	0	140.186	0.457	10	30		ACEERN
C#CC[C@H](Nc1cc[nH+]cc1)C(=O)[O-]	127566990	343813939	/nfs/dbraw/zinc/81/39/39/343813939.db2.gz	XOQPFGKOSDSSJP-VIFPVBQESA-N	0	0	190.202	0.970	10	30		ACEERN
C#CC[C@H](CC)NC(N)=O	127559729	343813966	/nfs/dbraw/zinc/81/39/66/343813966.db2.gz	BQFGBFVKHVVUEO-LURJTMIESA-N	0	0	140.186	0.457	10	30		ACEERN
CSC[C@H](C)NCC#N	127553442	343813975	/nfs/dbraw/zinc/81/39/75/343813975.db2.gz	RNYPOURERYHIAU-LURJTMIESA-N	0	0	144.243	0.851	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NC	127610633	343815019	/nfs/dbraw/zinc/81/50/19/343815019.db2.gz	SQKOPFLYDHOLOA-ZCFIWIBFSA-N	0	0	140.186	0.327	10	30		ACEERN
C#CC[C@H](C)NC(=O)NC	127610396	343814979	/nfs/dbraw/zinc/81/49/79/343814979.db2.gz	SQKOPFLYDHOLOA-LURJTMIESA-N	0	0	140.186	0.327	10	30		ACEERN
C#CC[C@H](C)NC(N)=O	127611326	343815009	/nfs/dbraw/zinc/81/50/09/343815009.db2.gz	CSVUQOQSXPYTOB-YFKPBYRVSA-N	0	0	126.159	0.067	10	30		ACEERN
C[C@H]1CN(C(=O)CS)CC[C@@H]1O	127614639	343815035	/nfs/dbraw/zinc/81/50/35/343815035.db2.gz	FRDXOYMCYFLUOP-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C#CC[C@@H](C)NC(=O)NCC	127611096	343815082	/nfs/dbraw/zinc/81/50/82/343815082.db2.gz	CMNSNHZFOMHNDD-SSDOTTSWSA-N	0	0	154.213	0.717	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)CC[C@@H]1O	127614445	343815118	/nfs/dbraw/zinc/81/51/18/343815118.db2.gz	FRDXOYMCYFLUOP-RQJHMYQMSA-N	0	0	189.280	0.146	10	30		ACEERN
C#CC[C@H](C)NC(=O)NCC	127610883	343815185	/nfs/dbraw/zinc/81/51/85/343815185.db2.gz	CMNSNHZFOMHNDD-ZETCQYMHSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CC[C@@H](C)NC(N)=O	127611506	343815216	/nfs/dbraw/zinc/81/52/16/343815216.db2.gz	CSVUQOQSXPYTOB-RXMQYKEDSA-N	0	0	126.159	0.067	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)CC[C@H]1O	127614842	343815220	/nfs/dbraw/zinc/81/52/20/343815220.db2.gz	FRDXOYMCYFLUOP-RNFRBKRXSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H]1CN(C(=O)CS)CC[C@H]1O	127615061	343815244	/nfs/dbraw/zinc/81/52/44/343815244.db2.gz	FRDXOYMCYFLUOP-NKWVEPMBSA-N	0	0	189.280	0.146	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1ccon1	127667223	343816380	/nfs/dbraw/zinc/81/63/80/343816380.db2.gz	MWFCZMUGKRRMII-SSDOTTSWSA-N	0	0	178.191	0.816	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H]1CCCO1	127657896	343816384	/nfs/dbraw/zinc/81/63/84/343816384.db2.gz	VTESFNXDPOTACO-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[N@H+]1CCCC[C@@]1(C)C(=O)[O-]	127641527	343816435	/nfs/dbraw/zinc/81/64/35/343816435.db2.gz	CQLJQGVDHPJWIQ-JTQLQIEISA-N	0	0	181.235	0.949	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H]1CCCO1	127657683	343816502	/nfs/dbraw/zinc/81/65/02/343816502.db2.gz	VTESFNXDPOTACO-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@H]1CCCO1	127658077	343816522	/nfs/dbraw/zinc/81/65/22/343816522.db2.gz	VTESFNXDPOTACO-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[N@H+]1CCCC[C@]1(C)C(=O)[O-]	127641299	343816544	/nfs/dbraw/zinc/81/65/44/343816544.db2.gz	CQLJQGVDHPJWIQ-SNVBAGLBSA-N	0	0	181.235	0.949	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H]1CCCO1	127657447	343816579	/nfs/dbraw/zinc/81/65/79/343816579.db2.gz	VTESFNXDPOTACO-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC[C@@H](C)NC(=O)CC	127690137	343817105	/nfs/dbraw/zinc/81/71/05/343817105.db2.gz	CSRZBUZNKVULKG-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC[C@@H](C)NC(C)=O	127706873	343817473	/nfs/dbraw/zinc/81/74/73/343817473.db2.gz	POFAWZZBJSMOFU-ZCFIWIBFSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC[C@H](C)NC(C)=O	127706641	343817504	/nfs/dbraw/zinc/81/75/04/343817504.db2.gz	POFAWZZBJSMOFU-LURJTMIESA-N	0	0	125.171	0.534	10	30		ACEERN
C#CCn1c2c(ccc1=O)CCC2	127710338	343817582	/nfs/dbraw/zinc/81/75/82/343817582.db2.gz	MAYBQCDACJNPQD-UHFFFAOYSA-N	0	0	173.215	0.970	10	30		ACEERN
O=CCCn1c2c(ccc1=O)CCC2	127707057	343817606	/nfs/dbraw/zinc/81/76/06/343817606.db2.gz	VTTCREPHIMODFZ-UHFFFAOYSA-N	0	0	191.230	0.926	10	30		ACEERN
O=CCn1c2c(ccc1=O)CCC2	127705360	343817622	/nfs/dbraw/zinc/81/76/22/343817622.db2.gz	VLCIDUQTDMLDBU-UHFFFAOYSA-N	0	0	177.203	0.536	10	30		ACEERN
N#CCn1c2c(ccc1=O)CCC2	127702741	343817688	/nfs/dbraw/zinc/81/76/88/343817688.db2.gz	FNILXYLPTXZGDD-UHFFFAOYSA-N	0	0	174.203	0.861	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cn[nH]c1	127714090	343817777	/nfs/dbraw/zinc/81/77/77/343817777.db2.gz	BAWRXAFBZZZILM-ZETCQYMHSA-N	0	0	177.207	0.551	10	30		ACEERN
O=c1ccc2c(n1C[C@H]1CO1)CCC2	127702247	343817794	/nfs/dbraw/zinc/81/77/94/343817794.db2.gz	CTXVTQUEGXFLEU-VIFPVBQESA-N	0	0	191.230	0.736	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cn[nH]c1	127714305	343817798	/nfs/dbraw/zinc/81/77/98/343817798.db2.gz	BAWRXAFBZZZILM-SSDOTTSWSA-N	0	0	177.207	0.551	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnns1	127735252	343817818	/nfs/dbraw/zinc/81/78/18/343817818.db2.gz	GVOXUSLENGOQIE-ZCFIWIBFSA-N	0	0	195.247	0.680	10	30		ACEERN
O=c1ccc2c(n1C[C@@H]1CO1)CCC2	127702067	343817916	/nfs/dbraw/zinc/81/79/16/343817916.db2.gz	CTXVTQUEGXFLEU-SECBINFHSA-N	0	0	191.230	0.736	10	30		ACEERN
CN(C[C@@H](N)C#N)C1CCC1	127744869	343818221	/nfs/dbraw/zinc/81/82/21/343818221.db2.gz	TZQQWGHBGITSGO-ZETCQYMHSA-N	0	0	153.229	0.322	10	30		ACEERN
C#CC[C@H](N)c1nc(C)no1	127742940	343818229	/nfs/dbraw/zinc/81/82/29/343818229.db2.gz	BCRUAPSDXFNWGR-LURJTMIESA-N	0	0	151.169	0.401	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C1CC1	127738621	343818489	/nfs/dbraw/zinc/81/84/89/343818489.db2.gz	LIABGGRXFCFODE-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N(C)C	127749177	343818242	/nfs/dbraw/zinc/81/82/42/343818242.db2.gz	YBTAZKCCKJDLOD-SSDOTTSWSA-N	0	0	154.213	0.669	10	30		ACEERN
C#CC[C@@H](N)c1nc(C2CC2)no1	127745426	343818414	/nfs/dbraw/zinc/81/84/14/343818414.db2.gz	AHOQYYAOTPHXTL-SSDOTTSWSA-N	0	0	177.207	0.970	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H]1CCCOC1	127763862	343818458	/nfs/dbraw/zinc/81/84/58/343818458.db2.gz	AMIDDMWQVFFIAU-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](C)NC(=O)N(C)C	127748954	343818464	/nfs/dbraw/zinc/81/84/64/343818464.db2.gz	YBTAZKCCKJDLOD-ZETCQYMHSA-N	0	0	154.213	0.669	10	30		ACEERN
C#CC[C@@H](N)c1nc(C)no1	127742746	343818493	/nfs/dbraw/zinc/81/84/93/343818493.db2.gz	BCRUAPSDXFNWGR-ZCFIWIBFSA-N	0	0	151.169	0.401	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@H]1CCCOC1	127764516	343818499	/nfs/dbraw/zinc/81/84/99/343818499.db2.gz	AMIDDMWQVFFIAU-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
CN(C[C@H](N)C#N)C1CCC1	127744611	343818520	/nfs/dbraw/zinc/81/85/20/343818520.db2.gz	TZQQWGHBGITSGO-SSDOTTSWSA-N	0	0	153.229	0.322	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H]1CCCOC1	127764342	343818528	/nfs/dbraw/zinc/81/85/28/343818528.db2.gz	AMIDDMWQVFFIAU-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CC[C@H](C)NC(=O)C1CC1	127738388	343818607	/nfs/dbraw/zinc/81/86/07/343818607.db2.gz	LIABGGRXFCFODE-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H]1CCCOC1	127764086	343818647	/nfs/dbraw/zinc/81/86/47/343818647.db2.gz	AMIDDMWQVFFIAU-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCNC(=O)N(C)CC	127794902	343818850	/nfs/dbraw/zinc/81/88/50/343818850.db2.gz	QUXRPYXOPPPSOA-UHFFFAOYSA-N	0	0	154.213	0.671	10	30		ACEERN
C[C@H]1CN(CC=O)C[C@@H](C)[N@@H+]1C	127793802	343818943	/nfs/dbraw/zinc/81/89/43/343818943.db2.gz	OHNQOVXTUXTTNZ-DTORHVGOSA-N	0	0	170.256	0.210	10	30		ACEERN
C=CC[C@@H](N)c1nc(N)no1	127788822	343819049	/nfs/dbraw/zinc/81/90/49/343819049.db2.gz	NMWKCEAECWLGHD-SCSAIBSYSA-N	0	0	154.173	0.228	10	30		ACEERN
C=CC[C@H](N)c1nc(N)no1	127788590	343819140	/nfs/dbraw/zinc/81/91/40/343819140.db2.gz	NMWKCEAECWLGHD-BYPYZUCNSA-N	0	0	154.173	0.228	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnn(C)c1	127777501	343819185	/nfs/dbraw/zinc/81/91/85/343819185.db2.gz	UGVFVMNVTXUDTH-QMMMGPOBSA-N	0	0	191.234	0.562	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnn(C)c1	127777695	343819264	/nfs/dbraw/zinc/81/92/64/343819264.db2.gz	UGVFVMNVTXUDTH-MRVPVSSYSA-N	0	0	191.234	0.562	10	30		ACEERN
C=CCC(=O)Nc1n[nH]c(C)n1	127835356	343820146	/nfs/dbraw/zinc/82/01/46/343820146.db2.gz	ZCQQVXJMUFGRDT-UHFFFAOYSA-N	0	0	166.184	0.628	10	30		ACEERN
C=CCOC(=O)Nc1nnc(C)[nH]1	127837971	343820566	/nfs/dbraw/zinc/82/05/66/343820566.db2.gz	BMONFDVTDOEVHB-UHFFFAOYSA-N	0	0	182.183	0.848	10	30		ACEERN
Cn1ncnc1SC[C@@H]1CO1	127924958	343820979	/nfs/dbraw/zinc/82/09/79/343820979.db2.gz	YIHOPKSWLFZLKQ-YFKPBYRVSA-N	0	0	171.225	0.306	10	30		ACEERN
C#CC(=O)C[C@H](C)OC	127927048	343821019	/nfs/dbraw/zinc/82/10/19/343821019.db2.gz	YXNUCJPMIIRBDR-LURJTMIESA-N	0	0	126.155	0.614	10	30		ACEERN
Cn1ncnc1SC[C@H]1CO1	127925166	343821022	/nfs/dbraw/zinc/82/10/22/343821022.db2.gz	YIHOPKSWLFZLKQ-RXMQYKEDSA-N	0	0	171.225	0.306	10	30		ACEERN
C[C@@H](C#N)NC(=O)NC1CCC1	127911159	343821179	/nfs/dbraw/zinc/82/11/79/343821179.db2.gz	JFRHLHLDZJCXPG-LURJTMIESA-N	0	0	167.212	0.750	10	30		ACEERN
C#CC(=O)C[C@@H](C)OC	127927280	343821186	/nfs/dbraw/zinc/82/11/86/343821186.db2.gz	YXNUCJPMIIRBDR-ZCFIWIBFSA-N	0	0	126.155	0.614	10	30		ACEERN
C[C@H](C#N)NC(=O)NC1CCC1	127911449	343821231	/nfs/dbraw/zinc/82/12/31/343821231.db2.gz	JFRHLHLDZJCXPG-ZCFIWIBFSA-N	0	0	167.212	0.750	10	30		ACEERN
Cn1ncnc1SCC=O	127968340	343821654	/nfs/dbraw/zinc/82/16/54/343821654.db2.gz	XDQYPGGYFRCNEX-UHFFFAOYSA-N	0	0	157.198	0.106	10	30		ACEERN
Cn1ncnc1SC[C@@](C)(N)C#N	127989976	343822839	/nfs/dbraw/zinc/82/28/39/343822839.db2.gz	KEQAUQSJUFDUJT-ZETCQYMHSA-N	0	0	197.267	0.148	10	30		ACEERN
Cn1ncnc1SC[C@](C)(N)C#N	127990203	343822921	/nfs/dbraw/zinc/82/29/21/343822921.db2.gz	KEQAUQSJUFDUJT-SSDOTTSWSA-N	0	0	197.267	0.148	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C2CC2)C1=O	128016843	343822934	/nfs/dbraw/zinc/82/29/34/343822934.db2.gz	VBAGCYBTFPHPTN-SSDOTTSWSA-N	0	0	178.191	0.093	10	30		ACEERN
C#CC[C@H]1NC(=O)N(C(C)(C)C)C1=O	128018917	343823157	/nfs/dbraw/zinc/82/31/57/343823157.db2.gz	KQBZVDFVZORZHZ-SSDOTTSWSA-N	0	0	194.234	0.729	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C(C)(C)C)C1=O	128018686	343823250	/nfs/dbraw/zinc/82/32/50/343823250.db2.gz	KQBZVDFVZORZHZ-ZETCQYMHSA-N	0	0	194.234	0.729	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C2CC2)C1=O	128017037	343823253	/nfs/dbraw/zinc/82/32/53/343823253.db2.gz	VBAGCYBTFPHPTN-ZETCQYMHSA-N	0	0	178.191	0.093	10	30		ACEERN
C#CC[C@H]1NC(=O)N(CCC)C1=O	128020358	343823512	/nfs/dbraw/zinc/82/35/12/343823512.db2.gz	PELZAXSTHAWQKC-SSDOTTSWSA-N	0	0	180.207	0.340	10	30		ACEERN
C=CC[C@@H]1NC(=O)N(C(C)C)C1=O	128040013	343823617	/nfs/dbraw/zinc/82/36/17/343823617.db2.gz	ZFZBGMCBSDROIC-ZETCQYMHSA-N	0	0	182.223	0.891	10	30		ACEERN
C=CC[C@H]1NC(=O)N(C(C)C)C1=O	128040233	343823628	/nfs/dbraw/zinc/82/36/28/343823628.db2.gz	ZFZBGMCBSDROIC-SSDOTTSWSA-N	0	0	182.223	0.891	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(C(C)C)C1=O	128021049	343823726	/nfs/dbraw/zinc/82/37/26/343823726.db2.gz	XKDSDFALRJZOPP-ZETCQYMHSA-N	0	0	180.207	0.339	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[NH+]1CC(C)C1	128064209	343823930	/nfs/dbraw/zinc/82/39/30/343823930.db2.gz	LKDYQSZVGBWKPL-QMMMGPOBSA-N	0	0	167.208	0.415	10	30		ACEERN
C=CCNC(=O)[C@@H](C)OC	128058293	343824171	/nfs/dbraw/zinc/82/41/71/343824171.db2.gz	BUVVEPSQPCMODN-ZCFIWIBFSA-N	0	0	143.186	0.324	10	30		ACEERN
C=CCNC(=O)[C@H](C)OC	128058068	343824192	/nfs/dbraw/zinc/82/41/92/343824192.db2.gz	BUVVEPSQPCMODN-LURJTMIESA-N	0	0	143.186	0.324	10	30		ACEERN
C#CC[C@@H](C(=O)[O-])[N@H+]1CCC[C@H]1C	128072236	343824230	/nfs/dbraw/zinc/82/42/30/343824230.db2.gz	JGYMVTKIVWUHNH-BDAKNGLRSA-N	0	0	181.235	0.947	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[NH+]1CC(C)C1	128064431	343824267	/nfs/dbraw/zinc/82/42/67/343824267.db2.gz	LKDYQSZVGBWKPL-MRVPVSSYSA-N	0	0	167.208	0.415	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[NH+](C)C	128073692	343824284	/nfs/dbraw/zinc/82/42/84/343824284.db2.gz	NCGSRICSFHMDCP-ZCFIWIBFSA-N	0	0	141.170	0.025	10	30		ACEERN
CCN[C@H](C#N)c1cn(C)nc1C	128103681	343824519	/nfs/dbraw/zinc/82/45/19/343824519.db2.gz	DOFAAHOEGPHFLX-SECBINFHSA-N	0	0	178.239	0.903	10	30		ACEERN
CN[C@@H](C#N)c1cn(C)nc1C	128102757	343824553	/nfs/dbraw/zinc/82/45/53/343824553.db2.gz	QHDWTMVMIUQULQ-QMMMGPOBSA-N	0	0	164.212	0.513	10	30		ACEERN
CN[C@H](C#N)c1cn(C)nc1C	128102537	343824581	/nfs/dbraw/zinc/82/45/81/343824581.db2.gz	QHDWTMVMIUQULQ-MRVPVSSYSA-N	0	0	164.212	0.513	10	30		ACEERN
Cc1nn(C)cc1[C@H](N)C#N	128100674	343824586	/nfs/dbraw/zinc/82/45/86/343824586.db2.gz	KQEIDINIQGTINJ-SSDOTTSWSA-N	0	0	150.185	0.252	10	30		ACEERN
C[C@@H](C=O)Cc1cnnn1C	128836356	343838688	/nfs/dbraw/zinc/83/86/88/343838688.db2.gz	QWELEDNZXOWENF-ZCFIWIBFSA-N	0	0	153.185	0.193	10	30		ACEERN
CCN[C@@H](C#N)c1cn(C)nc1C	128103473	343824793	/nfs/dbraw/zinc/82/47/93/343824793.db2.gz	DOFAAHOEGPHFLX-VIFPVBQESA-N	0	0	178.239	0.903	10	30		ACEERN
Cn1ncnc1SCCS	128161117	343825769	/nfs/dbraw/zinc/82/57/69/343825769.db2.gz	CVPXMDYFPVRAKJ-UHFFFAOYSA-N	0	0	175.282	0.837	10	30		ACEERN
N#Cc1cccc(NN)c1[N+](=O)[O-]	128180177	343826030	/nfs/dbraw/zinc/82/60/30/343826030.db2.gz	AUWQCUFRHALNED-UHFFFAOYSA-N	0	0	178.151	0.752	10	30		ACEERN
C#CC[C@@H](O)CC=C	128301716	343827999	/nfs/dbraw/zinc/82/79/99/343827999.db2.gz	DEPSATBYUMVVIO-SSDOTTSWSA-N	0	0	110.156	0.947	10	30		ACEERN
C[C@H](O)C(C)(C)NCC#N	128283552	343828092	/nfs/dbraw/zinc/82/80/92/343828092.db2.gz	TUSQJVJEYJDDHP-LURJTMIESA-N	0	0	142.202	0.259	10	30		ACEERN
C#CC[C@H](C)NC(=O)N1CCOCC1	128320744	343828546	/nfs/dbraw/zinc/82/85/46/343828546.db2.gz	FBFUTXMCEPTWFT-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C#CC[C@@H](C)NC(=O)N1CCOCC1	128321016	343828954	/nfs/dbraw/zinc/82/89/54/343828954.db2.gz	FBFUTXMCEPTWFT-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C[C@H](CO)CN(C)CC#N	128381270	343830010	/nfs/dbraw/zinc/83/00/10/343830010.db2.gz	SWUYFUQFTQINIW-ZETCQYMHSA-N	0	0	142.202	0.070	10	30		ACEERN
C[C@@H](CO)CN(C)CC#N	128381507	343830077	/nfs/dbraw/zinc/83/00/77/343830077.db2.gz	SWUYFUQFTQINIW-SSDOTTSWSA-N	0	0	142.202	0.070	10	30		ACEERN
C[C@H](CS)Cn1ncn(C)c1=O	128416008	343830556	/nfs/dbraw/zinc/83/05/56/343830556.db2.gz	YFMWCYVKLWHCOI-LURJTMIESA-N	0	0	187.268	0.148	10	30		ACEERN
Cn1cnn(CC2(CS)CC2)c1=O	128420881	343831355	/nfs/dbraw/zinc/83/13/55/343831355.db2.gz	YOJSKEUUDZOYTR-UHFFFAOYSA-N	0	0	199.279	0.292	10	30		ACEERN
C[C@@H](O)CCN(C)CC#N	128420457	343831520	/nfs/dbraw/zinc/83/15/20/343831520.db2.gz	CXVYNCCYFGKRJI-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
C#C[C@@H](O)c1cn(C)nc1C	128503263	343832543	/nfs/dbraw/zinc/83/25/43/343832543.db2.gz	PYSMDTHQQQFLLH-MRVPVSSYSA-N	0	0	150.181	0.395	10	30		ACEERN
C#C[C@H](O)c1cn(C)nc1C	128503516	343833001	/nfs/dbraw/zinc/83/30/01/343833001.db2.gz	PYSMDTHQQQFLLH-QMMMGPOBSA-N	0	0	150.181	0.395	10	30		ACEERN
C#CC[C@H]([NH3+])C(=O)NC1(C)CCCC1	128550382	343833398	/nfs/dbraw/zinc/83/33/98/343833398.db2.gz	QEZSWWRCRRNKAW-VIFPVBQESA-N	0	0	194.278	0.786	10	30		ACEERN
C#CC[C@@H]([NH3+])C(=O)NC1(C)CCCC1	128550128	343833468	/nfs/dbraw/zinc/83/34/68/343833468.db2.gz	QEZSWWRCRRNKAW-SECBINFHSA-N	0	0	194.278	0.786	10	30		ACEERN
C#CC[C@H](O)c1cn(C)nc1C	128529625	343833550	/nfs/dbraw/zinc/83/35/50/343833550.db2.gz	KLVDZCVYIJALQE-VIFPVBQESA-N	0	0	164.208	0.785	10	30		ACEERN
Cc1nn(C)cc1[C@@H](C#N)N(C)C	128559884	343834163	/nfs/dbraw/zinc/83/41/63/343834163.db2.gz	SPQHFZRAJGUDLU-SECBINFHSA-N	0	0	178.239	0.855	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CSCCO1	128705771	343836060	/nfs/dbraw/zinc/83/60/60/343836060.db2.gz	FZQRHQXKTKVNGU-RQJHMYQMSA-N	0	0	174.269	0.136	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CSCCO1	128705523	343836393	/nfs/dbraw/zinc/83/63/93/343836393.db2.gz	FZQRHQXKTKVNGU-BQBZGAKWSA-N	0	0	174.269	0.136	10	30		ACEERN
C=C[C@H](NN)[C@H]1CSCCO1	128706023	343836397	/nfs/dbraw/zinc/83/63/97/343836397.db2.gz	FZQRHQXKTKVNGU-NKWVEPMBSA-N	0	0	174.269	0.136	10	30		ACEERN
O=C(CS)NCc1cncs1	128774469	343837556	/nfs/dbraw/zinc/83/75/56/343837556.db2.gz	QGRMTHVLAVPJFW-UHFFFAOYSA-N	0	0	188.277	0.689	10	30		ACEERN
CCCn1nncc1C#CC(=O)OC	128820121	343837935	/nfs/dbraw/zinc/83/79/35/343837935.db2.gz	IAKFAOHRZBVEPD-UHFFFAOYSA-N	0	0	193.206	0.213	10	30		ACEERN
Cn1nncc1C1=CC(=O)CC1	128841350	343838565	/nfs/dbraw/zinc/83/85/65/343838565.db2.gz	AFRYOUGZMBJACV-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
C[C@H](C=O)Cc1cnnn1C	128836126	343838568	/nfs/dbraw/zinc/83/85/68/343838568.db2.gz	QWELEDNZXOWENF-LURJTMIESA-N	0	0	153.185	0.193	10	30		ACEERN
Cn1nncc1C1=CC(=O)CCC1	128840637	343838793	/nfs/dbraw/zinc/83/87/93/343838793.db2.gz	UOIBCFQELFQZGE-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
O=C(NO)c1cccc2nccnc12	129016900	343842673	/nfs/dbraw/zinc/84/26/73/343842673.db2.gz	ATSUGADWXVJGTA-UHFFFAOYSA-N	0	0	189.174	0.749	10	30		ACEERN
Cc1nn(C)cc1[C@H](O)[C@@H](C)C#N	129055079	343843293	/nfs/dbraw/zinc/84/32/93/343843293.db2.gz	SOXDLYQHUGPWOS-IMTBSYHQSA-N	0	0	179.223	0.922	10	30		ACEERN
C#CCNCC(C)(C)C#N	129158792	343845018	/nfs/dbraw/zinc/84/50/18/343845018.db2.gz	BWWIXPZYOVEKTA-UHFFFAOYSA-N	0	0	136.198	0.759	10	30		ACEERN
CC(C)(C#N)CNC1COC1	129172751	343845967	/nfs/dbraw/zinc/84/59/67/343845967.db2.gz	PRIBYLHOPJRFJH-UHFFFAOYSA-N	0	0	154.213	0.525	10	30		ACEERN
N#Cc1cc(C[NH3+])c2c(c1)CCO2	129225091	343846212	/nfs/dbraw/zinc/84/62/12/343846212.db2.gz	UVFPJJXAXKIAJV-UHFFFAOYSA-N	0	0	174.203	0.952	10	30		ACEERN
CO[C@H](C)Cc1ncc(C#N)c(N)n1	129272714	343847484	/nfs/dbraw/zinc/84/74/84/343847484.db2.gz	WJACAFVLACPLRO-ZCFIWIBFSA-N	0	0	192.222	0.508	10	30		ACEERN
CO[C@@H](C)Cc1ncc(C#N)c(N)n1	129272507	343847644	/nfs/dbraw/zinc/84/76/44/343847644.db2.gz	WJACAFVLACPLRO-LURJTMIESA-N	0	0	192.222	0.508	10	30		ACEERN
CC(C)(C#N)CNC=O	129300015	343847646	/nfs/dbraw/zinc/84/76/46/343847646.db2.gz	WVGDCEUQYQCFSB-UHFFFAOYSA-N	0	0	126.159	0.282	10	30		ACEERN
CC(C)(C#N)CN1CCNC1=O	129308205	343848206	/nfs/dbraw/zinc/84/82/06/343848206.db2.gz	OAYLTWQFENHWBF-UHFFFAOYSA-N	0	0	167.212	0.561	10	30		ACEERN
CC(C)(C#N)CN1CCCNC1=O	129309375	343848212	/nfs/dbraw/zinc/84/82/12/343848212.db2.gz	DBOPBWMUWWKLSD-UHFFFAOYSA-N	0	0	181.239	0.951	10	30		ACEERN
C#CC(=O)Nc1cc(CC)[nH]n1	129307634	343848245	/nfs/dbraw/zinc/84/82/45/343848245.db2.gz	YEESOFYLDLOLBA-UHFFFAOYSA-N	0	0	163.180	0.544	10	30		ACEERN
CC#CC[C@@H](NN)[C@@H]1CCCCO1	129359553	343848553	/nfs/dbraw/zinc/84/85/53/343848553.db2.gz	WFKNNJPWBJEHED-ZJUUUORDSA-N	0	0	182.267	0.801	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1CCCCO1	129359747	343848665	/nfs/dbraw/zinc/84/86/65/343848665.db2.gz	WFKNNJPWBJEHED-VHSXEESVSA-N	0	0	182.267	0.801	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1CCCCO1	129359343	343848714	/nfs/dbraw/zinc/84/87/14/343848714.db2.gz	WFKNNJPWBJEHED-UWVGGRQHSA-N	0	0	182.267	0.801	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1CCO[C@@H]1C	129355395	343848788	/nfs/dbraw/zinc/84/87/88/343848788.db2.gz	RRWSNKGQYHCCAY-BBBLOLIVSA-N	0	0	182.267	0.657	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1CCO[C@@H]1C	129355811	343848828	/nfs/dbraw/zinc/84/88/28/343848828.db2.gz	RRWSNKGQYHCCAY-UTLUCORTSA-N	0	0	182.267	0.657	10	30		ACEERN
CC#CC[C@@H](NN)[C@H]1CCCCO1	129359967	343848881	/nfs/dbraw/zinc/84/88/81/343848881.db2.gz	WFKNNJPWBJEHED-NXEZZACHSA-N	0	0	182.267	0.801	10	30		ACEERN
C[C@@H](C#N)NC1(CO)CCC1	129440233	343849898	/nfs/dbraw/zinc/84/98/98/343849898.db2.gz	PZKSAPGYVMESNX-ZETCQYMHSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@H](C#N)NC1(CO)CCC1	129440460	343850600	/nfs/dbraw/zinc/85/06/00/343850600.db2.gz	PZKSAPGYVMESNX-SSDOTTSWSA-N	0	0	154.213	0.403	10	30		ACEERN
N#CCNC1(CO)CCC1	129497195	343851663	/nfs/dbraw/zinc/85/16/63/343851663.db2.gz	BTSOCVBGKMBFEQ-UHFFFAOYSA-N	0	0	140.186	0.015	10	30		ACEERN
Cc1ccc(C(N)=O)c(C#CCO)c1	129559112	343853185	/nfs/dbraw/zinc/85/31/85/343853185.db2.gz	FFXIIGNESRBIGZ-UHFFFAOYSA-N	0	0	189.214	0.438	10	30		ACEERN
OCCOC1CCC(=NO)CC1	129641253	343854177	/nfs/dbraw/zinc/85/41/77/343854177.db2.gz	LORWJDARLFMFEE-UHFFFAOYSA-N	0	0	173.212	0.768	10	30		ACEERN
C#CCN(C)C(=O)c1cccc(N)c1	129846006	343857292	/nfs/dbraw/zinc/85/72/92/343857292.db2.gz	UIEKPEUVVQYLQX-UHFFFAOYSA-N	0	0	188.230	0.974	10	30		ACEERN
COC(=O)CNc1cccnc1C#N	129833980	343857487	/nfs/dbraw/zinc/85/74/87/343857487.db2.gz	BJUAFDNDIFZXOM-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
C#CCNc1cccnc1C#N	129850015	343857549	/nfs/dbraw/zinc/85/75/49/343857549.db2.gz	PLIICTYUEPFRRH-UHFFFAOYSA-N	0	0	157.176	0.998	10	30		ACEERN
C#CCN(C)C(=O)c1n[nH]c(C)c1N	129852990	343858277	/nfs/dbraw/zinc/85/82/77/343858277.db2.gz	YMEAWITUZAKOJL-UHFFFAOYSA-N	0	0	192.222	0.006	10	30		ACEERN
C=C[C@@H](NN)c1cncs1	129897356	343858548	/nfs/dbraw/zinc/85/85/48/343858548.db2.gz	XWTSBVVMPPRTOV-RXMQYKEDSA-N	0	0	155.226	0.834	10	30		ACEERN
Cc1cnccc1CNC(=O)CS	129898473	343858578	/nfs/dbraw/zinc/85/85/78/343858578.db2.gz	NLTFDMDYMPEZGD-UHFFFAOYSA-N	0	0	196.275	0.936	10	30		ACEERN
N#Cc1ncccc1NCCC(N)=O	129879722	343858730	/nfs/dbraw/zinc/85/87/30/343858730.db2.gz	CAVMMPQFUUDFGM-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
C=C[C@H](NN)C1(C)CC1	129886986	343858793	/nfs/dbraw/zinc/85/87/93/343858793.db2.gz	UCXQBJAMZFSZCI-LURJTMIESA-N	0	0	126.203	0.804	10	30		ACEERN
C=C[C@H](NN)c1cncs1	129897158	343858864	/nfs/dbraw/zinc/85/88/64/343858864.db2.gz	XWTSBVVMPPRTOV-YFKPBYRVSA-N	0	0	155.226	0.834	10	30		ACEERN
C#CCN(C)C(=O)c1ccnc(F)c1	129925041	343858885	/nfs/dbraw/zinc/85/88/85/343858885.db2.gz	FCEBTLREAUXKSQ-UHFFFAOYSA-N	0	0	192.193	0.926	10	30		ACEERN
C=C[C@@H](NN)C1(C)CC1	129886762	343858893	/nfs/dbraw/zinc/85/88/93/343858893.db2.gz	UCXQBJAMZFSZCI-ZCFIWIBFSA-N	0	0	126.203	0.804	10	30		ACEERN
C#CCN(C)C(=O)c1ccc(F)nc1	129930129	343859218	/nfs/dbraw/zinc/85/92/18/343859218.db2.gz	GFCZCLDKOSCJRO-UHFFFAOYSA-N	0	0	192.193	0.926	10	30		ACEERN
Cc1ccc(C(N)=O)cc1C#CCO	130019787	343860478	/nfs/dbraw/zinc/86/04/78/343860478.db2.gz	HVHTZKGFCMIPPT-UHFFFAOYSA-N	0	0	189.214	0.438	10	30		ACEERN
CC(C)NC(=NN)c1ccc(F)cn1	130026844	343860633	/nfs/dbraw/zinc/86/06/33/343860633.db2.gz	NISQOGKXEAJXBA-UHFFFAOYSA-N	0	0	196.229	0.839	10	30		ACEERN
CCNC(=NN)c1ccc(F)cn1	130026390	343860891	/nfs/dbraw/zinc/86/08/91/343860891.db2.gz	SYLVLUPLGVOSBY-UHFFFAOYSA-N	0	0	182.202	0.451	10	30		ACEERN
CNC(=NN)c1ccc(F)cn1	130026177	343860903	/nfs/dbraw/zinc/86/09/03/343860903.db2.gz	PVIDWIFCPSPFHQ-UHFFFAOYSA-N	0	0	168.175	0.060	10	30		ACEERN
CC(C#N)=C(O)c1ncccn1	130044189	343861215	/nfs/dbraw/zinc/86/12/15/343861215.db2.gz	BCXNHSLPEHHWGV-LURJTMIESA-N	0	0	161.164	0.819	10	30		ACEERN
C#C[C@@H](N)C(F)(F)F	130073646	343861261	/nfs/dbraw/zinc/86/12/61/343861261.db2.gz	NZCMEDZNJICJSK-GSVOUGTGSA-N	0	0	123.077	0.509	10	30		ACEERN
CC(C#N)=C(O)c1ncccn1	130044432	343861327	/nfs/dbraw/zinc/86/13/27/343861327.db2.gz	BCXNHSLPEHHWGV-ZCFIWIBFSA-N	0	0	161.164	0.819	10	30		ACEERN
C#C[C@H](N)C(F)(F)F	130073426	343861338	/nfs/dbraw/zinc/86/13/38/343861338.db2.gz	NZCMEDZNJICJSK-VKHMYHEASA-N	0	0	123.077	0.509	10	30		ACEERN
N#Cc1ncccc1-n1cncn1	130090425	343861819	/nfs/dbraw/zinc/86/18/19/343861819.db2.gz	SYQPXICNVQVCPF-UHFFFAOYSA-N	0	0	171.163	0.534	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCCS1	130082882	343861824	/nfs/dbraw/zinc/86/18/24/343861824.db2.gz	NTMCGRRAUNQELN-BQBZGAKWSA-N	0	0	158.270	0.900	10	30		ACEERN
C=CCn1cncc1C[NH3+]	130101835	343861886	/nfs/dbraw/zinc/86/18/86/343861886.db2.gz	XGYOKIFZIQBZSH-UHFFFAOYSA-N	0	0	137.186	0.528	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCCS1	130083317	343862049	/nfs/dbraw/zinc/86/20/49/343862049.db2.gz	NTMCGRRAUNQELN-NKWVEPMBSA-N	0	0	158.270	0.900	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCCS1	130083073	343862077	/nfs/dbraw/zinc/86/20/77/343862077.db2.gz	NTMCGRRAUNQELN-RQJHMYQMSA-N	0	0	158.270	0.900	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCCS1	130083503	343862108	/nfs/dbraw/zinc/86/21/08/343862108.db2.gz	NTMCGRRAUNQELN-RNFRBKRXSA-N	0	0	158.270	0.900	10	30		ACEERN
C#CCOc1cccnc1C#N	130127303	343862372	/nfs/dbraw/zinc/86/23/72/343862372.db2.gz	VANZTTATZCEBCQ-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
N#Cc1ncccc1OCCCO	130130803	343862585	/nfs/dbraw/zinc/86/25/85/343862585.db2.gz	WLMYRNAMYBHGMW-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
N#Cc1ncccc1OCCO	130120535	343862595	/nfs/dbraw/zinc/86/25/95/343862595.db2.gz	IARZHJVAFMHTQR-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
COCCOc1cccnc1C#N	130107189	343862649	/nfs/dbraw/zinc/86/26/49/343862649.db2.gz	MFTUBUTZYHVBQM-UHFFFAOYSA-N	0	0	178.191	0.978	10	30		ACEERN
C#CCN(C)C(=O)C1(C#N)CC1	130169399	343863260	/nfs/dbraw/zinc/86/32/60/343863260.db2.gz	RGOCGKALVYHKHT-UHFFFAOYSA-N	0	0	162.192	0.382	10	30		ACEERN
N#C[C@H](CO)Nc1ccccc1	130180068	343863814	/nfs/dbraw/zinc/86/38/14/343863814.db2.gz	RKRKXCQVHWASSS-SECBINFHSA-N	0	0	162.192	0.983	10	30		ACEERN
C#CC[NH+]1CC([C@H](C)C(=O)[O-])C1	130179384	343863858	/nfs/dbraw/zinc/86/38/58/343863858.db2.gz	MVQSSLGZYPQSAX-ZETCQYMHSA-N	0	0	167.208	0.272	10	30		ACEERN
N#C[C@@H](CO)Nc1ccccc1	130180223	343863882	/nfs/dbraw/zinc/86/38/82/343863882.db2.gz	RKRKXCQVHWASSS-VIFPVBQESA-N	0	0	162.192	0.983	10	30		ACEERN
C#CCN(C)c1c(C#N)c(C)nn1C	130176412	343863903	/nfs/dbraw/zinc/86/39/03/343863903.db2.gz	ZABXUMGBLIBAAL-UHFFFAOYSA-N	0	0	188.234	0.670	10	30		ACEERN
C#CCN(CC)c1cnc(C#N)cn1	130184680	343863915	/nfs/dbraw/zinc/86/39/15/343863915.db2.gz	MFVOBORADGNEIP-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
C#CC[NH+]1CC([C@@H](C)C(=O)[O-])C1	130179612	343864007	/nfs/dbraw/zinc/86/40/07/343864007.db2.gz	MVQSSLGZYPQSAX-SSDOTTSWSA-N	0	0	167.208	0.272	10	30		ACEERN
C#CCN(CC)c1nccnc1C#N	130183360	343864028	/nfs/dbraw/zinc/86/40/28/343864028.db2.gz	QOELRPWWHHNVJS-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
N#C[C@H](CO)NCc1ccccc1	130187463	343864234	/nfs/dbraw/zinc/86/42/34/343864234.db2.gz	PTBLBRXYZKMSAP-SNVBAGLBSA-N	0	0	176.219	0.661	10	30		ACEERN
N#C[C@@H](CO)NCc1ccccc1	130187662	343864452	/nfs/dbraw/zinc/86/44/52/343864452.db2.gz	PTBLBRXYZKMSAP-JTQLQIEISA-N	0	0	176.219	0.661	10	30		ACEERN
N#C[C@@H]1CNCCN1Cc1ccoc1	130215689	343864879	/nfs/dbraw/zinc/86/48/79/343864879.db2.gz	TYTJLMXSZNVPHD-SNVBAGLBSA-N	0	0	191.234	0.577	10	30		ACEERN
N#C[C@@H](CO)NC1CCCC1	130202560	343864955	/nfs/dbraw/zinc/86/49/55/343864955.db2.gz	RBJSCWDZXCNHKP-QMMMGPOBSA-N	0	0	154.213	0.403	10	30		ACEERN
N#C[C@H]1CNCCN1Cc1ccoc1	130215443	343864959	/nfs/dbraw/zinc/86/49/59/343864959.db2.gz	TYTJLMXSZNVPHD-JTQLQIEISA-N	0	0	191.234	0.577	10	30		ACEERN
N#C[C@H](CO)NC1CCCC1	130202378	343865135	/nfs/dbraw/zinc/86/51/35/343865135.db2.gz	RBJSCWDZXCNHKP-MRVPVSSYSA-N	0	0	154.213	0.403	10	30		ACEERN
N#Cc1ccc(N)c(NCCO)c1	130280029	343865760	/nfs/dbraw/zinc/86/57/60/343865760.db2.gz	OCBTWMJRMHJTGA-UHFFFAOYSA-N	0	0	177.207	0.545	10	30		ACEERN
C#C[C@H](NC)C(F)(F)F	130296520	343866229	/nfs/dbraw/zinc/86/62/29/343866229.db2.gz	CMJWPTUUMFUNCV-BYPYZUCNSA-N	0	0	137.104	0.770	10	30		ACEERN
N#Cc1ccc(N)c(NCCCO)c1	130295297	343866294	/nfs/dbraw/zinc/86/62/94/343866294.db2.gz	QIEKZSKQGUYTDC-UHFFFAOYSA-N	0	0	191.234	0.935	10	30		ACEERN
C#CCN(C)Cc1ccc(N)cn1	130291865	343866295	/nfs/dbraw/zinc/86/62/95/343866295.db2.gz	UYBKWEFUMRMLSG-UHFFFAOYSA-N	0	0	175.235	0.729	10	30		ACEERN
C[C@H](CO)Nc1cc(C#N)ccc1N	130306817	343866314	/nfs/dbraw/zinc/86/63/14/343866314.db2.gz	GYOUZZXXSMQCHN-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
C#Cc1ccc(OCC(N)=O)cc1	130337714	343866988	/nfs/dbraw/zinc/86/69/88/343866988.db2.gz	APPSGXMVMSDZTN-UHFFFAOYSA-N	0	0	175.187	0.532	10	30		ACEERN
C#Cc1ccnc(C)n1	130328346	343867006	/nfs/dbraw/zinc/86/70/06/343867006.db2.gz	BACVLLLZNWIHDD-UHFFFAOYSA-N	0	0	118.139	0.766	10	30		ACEERN
C#Cc1cn(C)nc1CC	130335309	343867041	/nfs/dbraw/zinc/86/70/41/343867041.db2.gz	FHCQGVVYIZSQTD-UHFFFAOYSA-N	0	0	134.182	0.964	10	30		ACEERN
C=C[C@@H](C)NC(=O)NC	130379824	343867381	/nfs/dbraw/zinc/86/73/81/343867381.db2.gz	BQLFEVOYPZYXHO-RXMQYKEDSA-N	0	0	128.175	0.490	10	30		ACEERN
C=C[C@H](C)NC(N)=O	130378308	343867384	/nfs/dbraw/zinc/86/73/84/343867384.db2.gz	GUHGISJXMWTTIN-BYPYZUCNSA-N	0	0	114.148	0.229	10	30		ACEERN
C=C[C@@H](C)NC(N)=O	130378538	343867447	/nfs/dbraw/zinc/86/74/47/343867447.db2.gz	GUHGISJXMWTTIN-SCSAIBSYSA-N	0	0	114.148	0.229	10	30		ACEERN
C=C[C@H](C)NC(=O)NC	130379591	343867508	/nfs/dbraw/zinc/86/75/08/343867508.db2.gz	BQLFEVOYPZYXHO-YFKPBYRVSA-N	0	0	128.175	0.490	10	30		ACEERN
C=C[C@H](C)NC(=O)N(C)C	130420934	343868416	/nfs/dbraw/zinc/86/84/16/343868416.db2.gz	DFSPCGIHXFIERC-LURJTMIESA-N	0	0	142.202	0.832	10	30		ACEERN
O=C[C@H](O)Cc1ccco1	130469150	343868424	/nfs/dbraw/zinc/86/84/24/343868424.db2.gz	PNSQXTMFRAJXHL-ZCFIWIBFSA-N	0	0	140.138	0.382	10	30		ACEERN
C=C[C@@H](C)NC(=O)N(C)C	130421153	343868676	/nfs/dbraw/zinc/86/86/76/343868676.db2.gz	DFSPCGIHXFIERC-ZCFIWIBFSA-N	0	0	142.202	0.832	10	30		ACEERN
O=C[C@@H](O)Cc1ccoc1	130468557	343868680	/nfs/dbraw/zinc/86/86/80/343868680.db2.gz	JEPWHBKFFSXEMG-ZETCQYMHSA-N	0	0	140.138	0.382	10	30		ACEERN
O=C[C@@H](O)Cc1ccco1	130468977	343868763	/nfs/dbraw/zinc/86/87/63/343868763.db2.gz	PNSQXTMFRAJXHL-LURJTMIESA-N	0	0	140.138	0.382	10	30		ACEERN
O=C[C@H](O)Cc1ccoc1	130468760	343868823	/nfs/dbraw/zinc/86/88/23/343868823.db2.gz	JEPWHBKFFSXEMG-SSDOTTSWSA-N	0	0	140.138	0.382	10	30		ACEERN
C[C@](O)(C=O)Cc1ccco1	130472417	343869025	/nfs/dbraw/zinc/86/90/25/343869025.db2.gz	BKNOBFRBYNQGOK-MRVPVSSYSA-N	0	0	154.165	0.772	10	30		ACEERN
C[C@](O)(C=O)Cc1ccoc1	130472013	343869032	/nfs/dbraw/zinc/86/90/32/343869032.db2.gz	ADXBZAFZTJBABJ-MRVPVSSYSA-N	0	0	154.165	0.772	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccco1	130472652	343869194	/nfs/dbraw/zinc/86/91/94/343869194.db2.gz	BKNOBFRBYNQGOK-QMMMGPOBSA-N	0	0	154.165	0.772	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccoc1	130472222	343869346	/nfs/dbraw/zinc/86/93/46/343869346.db2.gz	ADXBZAFZTJBABJ-QMMMGPOBSA-N	0	0	154.165	0.772	10	30		ACEERN
CN(C)c1cccnc1/C(N)=N/O	130559217	343870421	/nfs/dbraw/zinc/87/04/21/343870421.db2.gz	DDRSEVMXJRFRNG-UHFFFAOYSA-N	0	0	180.211	0.242	10	30		ACEERN
CS(=O)(=O)c1cc(C#N)ccc1N	130621110	343870860	/nfs/dbraw/zinc/87/08/60/343870860.db2.gz	MMLQPFZTVYAXTJ-UHFFFAOYSA-N	0	0	196.231	0.544	10	30		ACEERN
C#CCN(C)C(=O)c1c(C)n[nH]c1C	130611098	343870863	/nfs/dbraw/zinc/87/08/63/343870863.db2.gz	QXXYMAXLPOPVEB-UHFFFAOYSA-N	0	0	191.234	0.732	10	30		ACEERN
C#CCN(C)C(=O)c1c(N)n[nH]c1C	130595412	343870978	/nfs/dbraw/zinc/87/09/78/343870978.db2.gz	HQKSIPFEPQOUSL-UHFFFAOYSA-N	0	0	192.222	0.006	10	30		ACEERN
C#CCN(C)c1cccc(CO)n1	130626273	343871662	/nfs/dbraw/zinc/87/16/62/343871662.db2.gz	XVUOFCXGXJLJQW-UHFFFAOYSA-N	0	0	176.219	0.643	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@H]1C	130647504	343871876	/nfs/dbraw/zinc/87/18/76/343871876.db2.gz	FCUNOUOFKUNGPX-SFYZADRCSA-N	0	0	151.209	0.734	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@H]1C	130647957	343872105	/nfs/dbraw/zinc/87/21/05/343872105.db2.gz	FCUNOUOFKUNGPX-HTQZYQBOSA-N	0	0	151.209	0.734	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H]1C	130648205	343872118	/nfs/dbraw/zinc/87/21/18/343872118.db2.gz	FCUNOUOFKUNGPX-JGVFFNPUSA-N	0	0	151.209	0.734	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1C[C@@H]1C	130647723	343872295	/nfs/dbraw/zinc/87/22/95/343872295.db2.gz	FCUNOUOFKUNGPX-YUMQZZPRSA-N	0	0	151.209	0.734	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](C)C#N	130686716	343872634	/nfs/dbraw/zinc/87/26/34/343872634.db2.gz	CJZZCMPGPDBZHB-RQJHMYQMSA-N	0	0	152.197	0.837	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](C)C#N	130686318	343872670	/nfs/dbraw/zinc/87/26/70/343872670.db2.gz	CJZZCMPGPDBZHB-BQBZGAKWSA-N	0	0	152.197	0.837	10	30		ACEERN
C#CCN(C)C(=O)c1oncc1C	130680550	343872675	/nfs/dbraw/zinc/87/26/75/343872675.db2.gz	UDCBYEDMUUIMCT-UHFFFAOYSA-N	0	0	178.191	0.688	10	30		ACEERN
COc1cccnc1/C(N)=N/O	130669476	343872677	/nfs/dbraw/zinc/87/26/77/343872677.db2.gz	BFSLFBWGHLEADF-UHFFFAOYSA-N	0	0	167.168	0.185	10	30		ACEERN
C=C[C@H](C)NC(=O)OC	130683320	343872680	/nfs/dbraw/zinc/87/26/80/343872680.db2.gz	HKYRSGDXUUHECJ-YFKPBYRVSA-N	0	0	129.159	0.917	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](C)C#N	130686492	343872695	/nfs/dbraw/zinc/87/26/95/343872695.db2.gz	CJZZCMPGPDBZHB-NKWVEPMBSA-N	0	0	152.197	0.837	10	30		ACEERN
C#CCN(C)C(=O)[C@@]1(C)CCCO1	130689269	343872746	/nfs/dbraw/zinc/87/27/46/343872746.db2.gz	RSNJHMKLBPLGQY-SNVBAGLBSA-N	0	0	181.235	0.647	10	30		ACEERN
C=C[C@@H](C)NC(=O)OC	130683515	343872759	/nfs/dbraw/zinc/87/27/59/343872759.db2.gz	HKYRSGDXUUHECJ-RXMQYKEDSA-N	0	0	129.159	0.917	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](C)C#N	130686919	343872761	/nfs/dbraw/zinc/87/27/61/343872761.db2.gz	CJZZCMPGPDBZHB-RNFRBKRXSA-N	0	0	152.197	0.837	10	30		ACEERN
N#CCNCc1ccoc1	130673416	343872787	/nfs/dbraw/zinc/87/27/87/343872787.db2.gz	ADQSRFNILGPAJD-UHFFFAOYSA-N	0	0	136.154	0.893	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@@H](C)O1	130711738	343873308	/nfs/dbraw/zinc/87/33/08/343873308.db2.gz	WZYSZOAKPKLJQD-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@@H](C)O1	130712076	343873311	/nfs/dbraw/zinc/87/33/11/343873311.db2.gz	WZYSZOAKPKLJQD-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
N#CCN[C@H]1CCCCC[C@H]1O	130706254	343873344	/nfs/dbraw/zinc/87/33/44/343873344.db2.gz	XKHFCMDYYHCWNP-DTWKUNHWSA-N	0	0	168.240	0.793	10	30		ACEERN
N#CCN[C@@H]1CCCCC[C@H]1O	130706478	343873353	/nfs/dbraw/zinc/87/33/53/343873353.db2.gz	XKHFCMDYYHCWNP-RKDXNWHRSA-N	0	0	168.240	0.793	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@H](C)O1	130711875	343873418	/nfs/dbraw/zinc/87/34/18/343873418.db2.gz	WZYSZOAKPKLJQD-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(C)C(=O)c1c(C)noc1C	130707822	343873486	/nfs/dbraw/zinc/87/34/86/343873486.db2.gz	HQWWFDQISSSUCO-UHFFFAOYSA-N	0	0	192.218	0.997	10	30		ACEERN
N#CCN[C@H]1CCCCC[C@@H]1O	130706676	343873488	/nfs/dbraw/zinc/87/34/88/343873488.db2.gz	XKHFCMDYYHCWNP-IUCAKERBSA-N	0	0	168.240	0.793	10	30		ACEERN
N#CCN[C@@H]1CCCCC[C@@H]1O	130706875	343873493	/nfs/dbraw/zinc/87/34/93/343873493.db2.gz	XKHFCMDYYHCWNP-BDAKNGLRSA-N	0	0	168.240	0.793	10	30		ACEERN
C#CCN(C)C(=O)c1cc[nH]n1	130708067	343873512	/nfs/dbraw/zinc/87/35/12/343873512.db2.gz	ALFKSKHDTUNWAT-UHFFFAOYSA-N	0	0	163.180	0.115	10	30		ACEERN
C#CCN(C)C(=O)CC=C	130713659	343873536	/nfs/dbraw/zinc/87/35/36/343873536.db2.gz	FYBDMADLBMYYAJ-UHFFFAOYSA-N	0	0	137.182	0.654	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@H](C)O1	130712302	343873555	/nfs/dbraw/zinc/87/35/55/343873555.db2.gz	WZYSZOAKPKLJQD-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#CCN(C)C(=O)NC1CC1	130738552	343873897	/nfs/dbraw/zinc/87/38/97/343873897.db2.gz	AIIOLKCSBHNFNY-UHFFFAOYSA-N	0	0	152.197	0.423	10	30		ACEERN
C#CCN(C)C(=O)c1cccnc1	130723111	343874098	/nfs/dbraw/zinc/87/40/98/343874098.db2.gz	CJBBXIYPEBPQPX-UHFFFAOYSA-N	0	0	174.203	0.787	10	30		ACEERN
C#CCN(C)S(=O)(=O)C(C)C	130765489	343874504	/nfs/dbraw/zinc/87/45/04/343874504.db2.gz	DQYRKFVDEMIMDX-UHFFFAOYSA-N	0	0	175.253	0.290	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCCC[C@H]1O	130779158	343875010	/nfs/dbraw/zinc/87/50/10/343875010.db2.gz	UYLLQKVYDUMNHN-DTWKUNHWSA-N	0	0	196.250	0.710	10	30		ACEERN
N#C[C@@H](N)COCC(F)F	130790577	343875032	/nfs/dbraw/zinc/87/50/32/343875032.db2.gz	SIBSESYMYPJTDE-SCSAIBSYSA-N	0	0	150.128	0.119	10	30		ACEERN
N#C[C@H](N)COCC(F)F	130790781	343875104	/nfs/dbraw/zinc/87/51/04/343875104.db2.gz	SIBSESYMYPJTDE-BYPYZUCNSA-N	0	0	150.128	0.119	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCCC[C@@H]1O	130779546	343875143	/nfs/dbraw/zinc/87/51/43/343875143.db2.gz	UYLLQKVYDUMNHN-IUCAKERBSA-N	0	0	196.250	0.710	10	30		ACEERN
CC1=NN(CCC#N)C(=O)C1N	130775354	343875188	/nfs/dbraw/zinc/87/51/88/343875188.db2.gz	OVZBVIGRVLTNNY-UHFFFAOYSA-N	0	0	166.184	0.393	10	30		ACEERN
N#Cc1cccc(NCCO)c1N	130863465	343876623	/nfs/dbraw/zinc/87/66/23/343876623.db2.gz	CIPSMPMMGJQNLS-UHFFFAOYSA-N	0	0	177.207	0.545	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCCC[C@H]1O	130882391	343877059	/nfs/dbraw/zinc/87/70/59/343877059.db2.gz	RVYARDQWWJZRNS-RKDXNWHRSA-N	0	0	181.235	0.429	10	30		ACEERN
O=C(CS)NCc1ccoc1	130904174	343877084	/nfs/dbraw/zinc/87/70/84/343877084.db2.gz	HHUZCNPEMIXHOX-UHFFFAOYSA-N	0	0	171.221	0.826	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCCC[C@@H]1O	130882008	343877170	/nfs/dbraw/zinc/87/71/70/343877170.db2.gz	RVYARDQWWJZRNS-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
C[C@H](CO)Nc1cccc(C#N)c1N	130890558	343877173	/nfs/dbraw/zinc/87/71/73/343877173.db2.gz	AUEMCPWVGCUVQU-SSDOTTSWSA-N	0	0	191.234	0.933	10	30		ACEERN
C#CC(=O)N[C@H]1CCCCC[C@@H]1O	130882201	343877234	/nfs/dbraw/zinc/87/72/34/343877234.db2.gz	RVYARDQWWJZRNS-IUCAKERBSA-N	0	0	181.235	0.429	10	30		ACEERN
C[C@@H](CO)Nc1cccc(C#N)c1N	130890286	343877241	/nfs/dbraw/zinc/87/72/41/343877241.db2.gz	AUEMCPWVGCUVQU-ZETCQYMHSA-N	0	0	191.234	0.933	10	30		ACEERN
N/C(=N/O)NCc1ccoc1	130872156	343877291	/nfs/dbraw/zinc/87/72/91/343877291.db2.gz	NFGMERWRKKGHCF-UHFFFAOYSA-N	0	0	155.157	0.073	10	30		ACEERN
CSc1cccnc1/C(N)=N/O	130925647	343877762	/nfs/dbraw/zinc/87/77/62/343877762.db2.gz	MKOXPCUPXBOEKX-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
C=CC[C@H]([NH3+])C(=O)Nc1nc(C)no1	131011833	343878677	/nfs/dbraw/zinc/87/86/77/343878677.db2.gz	SBDBDIXWMVUMDJ-LURJTMIESA-N	0	0	196.210	0.220	10	30		ACEERN
C#CCN(C)c1cccc(N)[nH+]1	131015158	343878867	/nfs/dbraw/zinc/87/88/67/343878867.db2.gz	SQQVFURPGLLQGC-UHFFFAOYSA-N	0	0	161.208	0.733	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)Nc1nc(C)no1	131011617	343878732	/nfs/dbraw/zinc/87/87/32/343878732.db2.gz	SBDBDIXWMVUMDJ-ZCFIWIBFSA-N	0	0	196.210	0.220	10	30		ACEERN
C#CCN(C)c1cncc(N)n1	131014709	343878759	/nfs/dbraw/zinc/87/87/59/343878759.db2.gz	RWRLTWUNSDNPKM-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
Cc1noc(NC(=O)C2(C#N)CC2)n1	131052669	343879180	/nfs/dbraw/zinc/87/91/80/343879180.db2.gz	WJVRRXMOZWNYBZ-UHFFFAOYSA-N	0	0	192.178	0.620	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1nc(C)no1	131053103	343879202	/nfs/dbraw/zinc/87/92/02/343879202.db2.gz	NRVKUPVAFIEJBK-ZCFIWIBFSA-N	0	0	194.194	0.866	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1nc(C)no1	131052891	343879313	/nfs/dbraw/zinc/87/93/13/343879313.db2.gz	NRVKUPVAFIEJBK-LURJTMIESA-N	0	0	194.194	0.866	10	30		ACEERN
C=CCN(C)C(=O)CCC(=O)OCC	131059451	343879491	/nfs/dbraw/zinc/87/94/91/343879491.db2.gz	FSKYUZUPMFSVTA-UHFFFAOYSA-N	0	0	199.250	0.974	10	30		ACEERN
N#Cc1cccc(-n2cncn2)c1N	131086073	343880026	/nfs/dbraw/zinc/88/00/26/343880026.db2.gz	VFKYRJMFYVPJEB-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C[C@H](C#N)NCC1(O)CCC1	131159687	343880508	/nfs/dbraw/zinc/88/05/08/343880508.db2.gz	ZWGVQISEOCJHIG-SSDOTTSWSA-N	0	0	154.213	0.403	10	30		ACEERN
CS(=O)(=O)c1cccc(C#N)c1N	131142283	343880693	/nfs/dbraw/zinc/88/06/93/343880693.db2.gz	KPFQFHAQOIEIFM-UHFFFAOYSA-N	0	0	196.231	0.544	10	30		ACEERN
C[C@@H](C#N)NCC1(O)CCC1	131159472	343880708	/nfs/dbraw/zinc/88/07/08/343880708.db2.gz	ZWGVQISEOCJHIG-ZETCQYMHSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@@H](C#N)C(=O)NC1CC=CC1	131213655	343881994	/nfs/dbraw/zinc/88/19/94/343881994.db2.gz	AAHTVFCQXOKCAB-ZETCQYMHSA-N	0	0	164.208	0.981	10	30		ACEERN
N#CCNCC1(O)CCC1	131206570	343882138	/nfs/dbraw/zinc/88/21/38/343882138.db2.gz	UGWPMXNKRUFPLL-UHFFFAOYSA-N	0	0	140.186	0.015	10	30		ACEERN
C[C@H](C#N)C(=O)NC1CC=CC1	131213871	343882414	/nfs/dbraw/zinc/88/24/14/343882414.db2.gz	AAHTVFCQXOKCAB-SSDOTTSWSA-N	0	0	164.208	0.981	10	30		ACEERN
C=CC(=O)[C@H]1CCS(=O)(=O)C1	131264234	343882947	/nfs/dbraw/zinc/88/29/47/343882947.db2.gz	GKTNVJZYJKFSKO-LURJTMIESA-N	0	0	174.221	0.176	10	30		ACEERN
C=CC(=O)[C@@H]1CCS(=O)(=O)C1	131264030	343882702	/nfs/dbraw/zinc/88/27/02/343882702.db2.gz	GKTNVJZYJKFSKO-ZCFIWIBFSA-N	0	0	174.221	0.176	10	30		ACEERN
C#C[C@@H](N)c1ncccc1F	131313905	343884042	/nfs/dbraw/zinc/88/40/42/343884042.db2.gz	IQFYPUSEAKMPDL-SSDOTTSWSA-N	0	0	150.156	0.854	10	30		ACEERN
C=CCN(C)c1cnc(C#N)cn1	131364644	343884406	/nfs/dbraw/zinc/88/44/06/343884406.db2.gz	UWJRFEUOHUEYKZ-UHFFFAOYSA-N	0	0	174.207	0.970	10	30		ACEERN
N#Cc1cccc2[nH]c(CO)nc12	131366277	343884749	/nfs/dbraw/zinc/88/47/49/343884749.db2.gz	OUJAKLOHMQMKRC-UHFFFAOYSA-N	0	0	173.175	0.927	10	30		ACEERN
C=C(C)[C@@H]([NH3+])[C@@H](C)S(C)(=O)=O	131416879	343885273	/nfs/dbraw/zinc/88/52/73/343885273.db2.gz	VSRNTJZCRMPSQP-RNFRBKRXSA-N	0	0	177.269	0.323	10	30		ACEERN
C=C(C)[C@H]([NH3+])[C@H](C)S(C)(=O)=O	131417093	343885404	/nfs/dbraw/zinc/88/54/04/343885404.db2.gz	VSRNTJZCRMPSQP-BQBZGAKWSA-N	0	0	177.269	0.323	10	30		ACEERN
C=C(C)[C@H]([NH3+])[C@@H](C)S(C)(=O)=O	131417299	343885479	/nfs/dbraw/zinc/88/54/79/343885479.db2.gz	VSRNTJZCRMPSQP-RQJHMYQMSA-N	0	0	177.269	0.323	10	30		ACEERN
C=C(C)[C@@H]([NH3+])[C@H](C)S(C)(=O)=O	131416702	343885483	/nfs/dbraw/zinc/88/54/83/343885483.db2.gz	VSRNTJZCRMPSQP-NKWVEPMBSA-N	0	0	177.269	0.323	10	30		ACEERN
C#CC(=O)C1(OC)CCC1	131587426	343886386	/nfs/dbraw/zinc/88/63/86/343886386.db2.gz	XQYUGSARHGWAEL-UHFFFAOYSA-N	0	0	138.166	0.758	10	30		ACEERN
C#CC(=O)[C@H](CC)OC	131638860	343887045	/nfs/dbraw/zinc/88/70/45/343887045.db2.gz	RUXDBQGCFPOXCQ-ZETCQYMHSA-N	0	0	126.155	0.614	10	30		ACEERN
C#CC(=O)[C@@H](CC)OC	131639086	343887108	/nfs/dbraw/zinc/88/71/08/343887108.db2.gz	RUXDBQGCFPOXCQ-SSDOTTSWSA-N	0	0	126.155	0.614	10	30		ACEERN
N#Cc1ncccc1N1CC(CO)C1	131770151	343888170	/nfs/dbraw/zinc/88/81/70/343888170.db2.gz	YWEQXLXDHVUBGL-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#Cc1ncccc1-n1cc(N)cn1	131770348	343888174	/nfs/dbraw/zinc/88/81/74/343888174.db2.gz	GFIRWHWGOVHOTP-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
CC1(O)CN(c2cccnc2C#N)C1	131768989	343888450	/nfs/dbraw/zinc/88/84/50/343888450.db2.gz	ALIZCHYSQLVKSM-UHFFFAOYSA-N	0	0	189.218	0.524	10	30		ACEERN
Cc1nsc(NC(=O)CC#N)n1	131818046	343888814	/nfs/dbraw/zinc/88/88/14/343888814.db2.gz	VHXRCZSOQQYWOE-UHFFFAOYSA-N	0	0	182.208	0.699	10	30		ACEERN
N#Cc1ncccc1-n1cnc(N)n1	131771319	343888857	/nfs/dbraw/zinc/88/88/57/343888857.db2.gz	JQKCWMGOTJYVRH-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#CCc1nc(N)cs1	131844633	343889250	/nfs/dbraw/zinc/88/92/50/343889250.db2.gz	ZYPNCWFNPIEQQU-UHFFFAOYSA-N	0	0	139.183	0.791	10	30		ACEERN
C=CCN1CCO[C@H](CC(=O)OC)C1	131858143	343889700	/nfs/dbraw/zinc/88/97/00/343889700.db2.gz	HBLUDOOZYNAZFX-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
Cn1c(=O)oc2ccc(N)c(C#N)c21	131852402	343889768	/nfs/dbraw/zinc/88/97/68/343889768.db2.gz	JGBBMUNVIUHLKF-UHFFFAOYSA-N	0	0	189.174	0.585	10	30		ACEERN
C=CCN1CCO[C@@H](CC(=O)OC)C1	131858341	343889865	/nfs/dbraw/zinc/88/98/65/343889865.db2.gz	HBLUDOOZYNAZFX-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
N#Cc1c(N)cccc1-n1ccnn1	131879627	343890403	/nfs/dbraw/zinc/89/04/03/343890403.db2.gz	ZOSCEVKBQLLKGA-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
CNC(=[NH+]N)c1cc(C)cc(F)c1	131888185	343890421	/nfs/dbraw/zinc/89/04/21/343890421.db2.gz	ONDORNSDTHSROZ-UHFFFAOYSA-N	0	0	181.214	0.974	10	30		ACEERN
N#Cc1c(N)cccc1Cn1cnnc1	131872058	343890426	/nfs/dbraw/zinc/89/04/26/343890426.db2.gz	ZXNICLBFEOBUHG-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
C#CC(=O)[C@H](OC)C(C)C	131950018	343891019	/nfs/dbraw/zinc/89/10/19/343891019.db2.gz	FKOHJXHFAWQOFO-MRVPVSSYSA-N	0	0	140.182	0.860	10	30		ACEERN
C#CC(=O)[C@@H](OC)C(C)C	131949800	343891361	/nfs/dbraw/zinc/89/13/61/343891361.db2.gz	FKOHJXHFAWQOFO-QMMMGPOBSA-N	0	0	140.182	0.860	10	30		ACEERN
C#CCNC(=O)c1cc(C)cc(N)c1	131938190	343891397	/nfs/dbraw/zinc/89/13/97/343891397.db2.gz	GLGCZPQUAMDXHD-UHFFFAOYSA-N	0	0	188.230	0.940	10	30		ACEERN
Cc1cc(C(N)=NN)c(F)cc1F	132038449	343892904	/nfs/dbraw/zinc/89/29/04/343892904.db2.gz	KRPZWQVZWWDNKB-UHFFFAOYSA-N	0	0	185.177	0.852	10	30		ACEERN
C#CC(=O)[C@H](OC)C1CC1	132078209	343893793	/nfs/dbraw/zinc/89/37/93/343893793.db2.gz	KWROGMZQNLXHCN-MRVPVSSYSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@@H](OC)C1CC1	132078034	343893875	/nfs/dbraw/zinc/89/38/75/343893875.db2.gz	KWROGMZQNLXHCN-QMMMGPOBSA-N	0	0	138.166	0.614	10	30		ACEERN
Cc1cc(C(N)=O)ccc1C#CCO	132093129	343893891	/nfs/dbraw/zinc/89/38/91/343893891.db2.gz	CCXGWXYWFBJDDY-UHFFFAOYSA-N	0	0	189.214	0.438	10	30		ACEERN
C[C@H]1CCN(/C(N)=[NH+]/O)C[C@H]1C	132161105	343895174	/nfs/dbraw/zinc/89/51/74/343895174.db2.gz	GWMUCCHZJCHBOR-NKWVEPMBSA-N	0	0	171.244	0.668	10	30		ACEERN
C[C@H]1CCN(/C(N)=[NH+]/O)C[C@@H]1C	132160716	343895170	/nfs/dbraw/zinc/89/51/70/343895170.db2.gz	GWMUCCHZJCHBOR-BQBZGAKWSA-N	0	0	171.244	0.668	10	30		ACEERN
C[C@@H]1CN(/C(N)=[NH+]/O)CC[C@H]1C	132160913	343895077	/nfs/dbraw/zinc/89/50/77/343895077.db2.gz	GWMUCCHZJCHBOR-RNFRBKRXSA-N	0	0	171.244	0.668	10	30		ACEERN
C[C@@H]1CCN(/C(N)=[NH+]/O)C[C@@H]1C	132160509	343895099	/nfs/dbraw/zinc/89/50/99/343895099.db2.gz	GWMUCCHZJCHBOR-RQJHMYQMSA-N	0	0	171.244	0.668	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1c[nH]nc1N	132275740	343896138	/nfs/dbraw/zinc/89/61/38/343896138.db2.gz	YEQSMGIGNHNKEC-LURJTMIESA-N	0	0	192.222	0.134	10	30		ACEERN
C=CCN(C)c1cnc(N)cn1	132249945	343896216	/nfs/dbraw/zinc/89/62/16/343896216.db2.gz	DYSHEODZMHVCQS-UHFFFAOYSA-N	0	0	164.212	0.681	10	30		ACEERN
C=CCN(C)c1cncc(N)n1	132250155	343896310	/nfs/dbraw/zinc/89/63/10/343896310.db2.gz	FLDSTCITEMSEHK-UHFFFAOYSA-N	0	0	164.212	0.681	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1c[nH]nc1N	132275925	343896333	/nfs/dbraw/zinc/89/63/33/343896333.db2.gz	YEQSMGIGNHNKEC-ZCFIWIBFSA-N	0	0	192.222	0.134	10	30		ACEERN
CNC(=NN)c1cccc(C)c1F	132285593	343896373	/nfs/dbraw/zinc/89/63/73/343896373.db2.gz	MKSYHEIIOSUBLQ-UHFFFAOYSA-N	0	0	181.214	0.974	10	30		ACEERN
COC[C@H](C)[C@@H]1CO1	132400781	343897787	/nfs/dbraw/zinc/89/77/87/343897787.db2.gz	PEVCCLMWGCSIEC-WDSKDSINSA-N	0	0	116.160	0.668	10	30		ACEERN
COC[C@@H](C)[C@H]1CO1	132401411	343897790	/nfs/dbraw/zinc/89/77/90/343897790.db2.gz	PEVCCLMWGCSIEC-PHDIDXHHSA-N	0	0	116.160	0.668	10	30		ACEERN
COC[C@H](C)[C@H]1CO1	132401209	343897792	/nfs/dbraw/zinc/89/77/92/343897792.db2.gz	PEVCCLMWGCSIEC-NTSWFWBYSA-N	0	0	116.160	0.668	10	30		ACEERN
COC[C@@H](C)[C@@H]1CO1	132400992	343897824	/nfs/dbraw/zinc/89/78/24/343897824.db2.gz	PEVCCLMWGCSIEC-RITPCOANSA-N	0	0	116.160	0.668	10	30		ACEERN
O=C[C@H](O)c1cccc2c1OCC2	132422089	343898212	/nfs/dbraw/zinc/89/82/12/343898212.db2.gz	LHZNIACYNYFFQZ-VIFPVBQESA-N	0	0	178.187	0.854	10	30		ACEERN
N/C(=N/O)Nc1ccc(CO)cc1	132423740	343898227	/nfs/dbraw/zinc/89/82/27/343898227.db2.gz	AZAKZSPUTSVASR-UHFFFAOYSA-N	0	0	181.195	0.295	10	30		ACEERN
O=C[C@@H](O)c1cccc2c1OCC2	132421892	343898256	/nfs/dbraw/zinc/89/82/56/343898256.db2.gz	LHZNIACYNYFFQZ-SECBINFHSA-N	0	0	178.187	0.854	10	30		ACEERN
N#CCCNC(=O)c1ccnnc1	132483705	343898937	/nfs/dbraw/zinc/89/89/37/343898937.db2.gz	YVOIQMLLUDHTAU-UHFFFAOYSA-N	0	0	176.179	0.120	10	30		ACEERN
C=C=CC(=O)c1ncc(C)cn1	132569808	343900769	/nfs/dbraw/zinc/90/07/69/343900769.db2.gz	OGIUBOZYCAXSOC-UHFFFAOYSA-N	0	0	160.176	0.991	10	30		ACEERN
C#CC(=O)c1ncc(C)cn1	132568303	343901028	/nfs/dbraw/zinc/90/10/28/343901028.db2.gz	VFLARABPPLCNFO-UHFFFAOYSA-N	0	0	146.149	0.601	10	30		ACEERN
CCc1nnc(C)cc1C(=NN)NC	132597439	343901330	/nfs/dbraw/zinc/90/13/30/343901330.db2.gz	GXLXDVUWTSTRDP-UHFFFAOYSA-N	0	0	193.254	0.187	10	30		ACEERN
C#CCN(C)C(=O)c1ccnnc1	132595701	343901334	/nfs/dbraw/zinc/90/13/34/343901334.db2.gz	XOBSKNXBNVYVRB-UHFFFAOYSA-N	0	0	175.191	0.182	10	30		ACEERN
CCNC(=NN)c1cc(C)nnc1C	132598300	343901395	/nfs/dbraw/zinc/90/13/95/343901395.db2.gz	QQOQLSSYHFHNHB-UHFFFAOYSA-N	0	0	193.254	0.323	10	30		ACEERN
CC(C)NC(=NN)c1ccnnc1	132599227	343901487	/nfs/dbraw/zinc/90/14/87/343901487.db2.gz	MOIFSIKSEIEVPG-UHFFFAOYSA-N	0	0	179.227	0.095	10	30		ACEERN
Cc1cc(C#N)c(C)nn1	132619656	343901815	/nfs/dbraw/zinc/90/18/15/343901815.db2.gz	GEGMAYFRXUHCHA-UHFFFAOYSA-N	0	0	133.154	0.965	10	30		ACEERN
C=C[C@H](N)c1ncc(C)cn1	132628729	343901848	/nfs/dbraw/zinc/90/18/48/343901848.db2.gz	KCBCBLYGJZZNHI-ZETCQYMHSA-N	0	0	149.197	0.971	10	30		ACEERN
C#C[C@@H](N)c1ncc(C)cn1	132663970	343902386	/nfs/dbraw/zinc/90/23/86/343902386.db2.gz	KORAHGVAQYMPNO-SSDOTTSWSA-N	0	0	147.181	0.418	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)CCO	132895684	343907246	/nfs/dbraw/zinc/90/72/46/343907246.db2.gz	BLUODAAPYJTZQT-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@H](C#N)N[C@H](C)CCO	132896280	343907255	/nfs/dbraw/zinc/90/72/55/343907255.db2.gz	BLUODAAPYJTZQT-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)CCO	132895889	343907351	/nfs/dbraw/zinc/90/73/51/343907351.db2.gz	BLUODAAPYJTZQT-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@@H](CCO)N[C@H](C)C#N	132896070	343907412	/nfs/dbraw/zinc/90/74/12/343907412.db2.gz	BLUODAAPYJTZQT-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
N#CCNC1CC=CC1	132939228	343907547	/nfs/dbraw/zinc/90/75/47/343907547.db2.gz	ODYOSMFDCVNQNW-UHFFFAOYSA-N	0	0	122.171	0.818	10	30		ACEERN
C#CCNC(=O)c1ncccc1N	132956114	343908127	/nfs/dbraw/zinc/90/81/27/343908127.db2.gz	HRHWMTLRSYTAIS-UHFFFAOYSA-N	0	0	175.191	0.027	10	30		ACEERN
Cc1ccc(/C=N/NC(N)=S)cn1	132962447	343908643	/nfs/dbraw/zinc/90/86/43/343908643.db2.gz	NGAQSJASXWDEOZ-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
C#CCNOCC(C)C	133126123	343912001	/nfs/dbraw/zinc/91/20/01/343912001.db2.gz	KEWGNUNIKXLGHN-UHFFFAOYSA-N	0	0	127.187	0.797	10	30		ACEERN
C#CC[C@H](C)NC(=O)CS	133229751	343913178	/nfs/dbraw/zinc/91/31/78/343913178.db2.gz	UTTBTJAVDQSHHM-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C#CC[C@@H](C)NC(=O)CS	133229975	343913264	/nfs/dbraw/zinc/91/32/64/343913264.db2.gz	UTTBTJAVDQSHHM-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
C[C@H]1OCC[C@@]1(N)C#N	133255132	343914074	/nfs/dbraw/zinc/91/40/74/343914074.db2.gz	CLIOXVBOMMSQDK-PHDIDXHHSA-N	0	0	126.159	0.016	10	30		ACEERN
C[C@H]1OCC[C@]1(N)C#N	133255523	343914099	/nfs/dbraw/zinc/91/40/99/343914099.db2.gz	CLIOXVBOMMSQDK-RITPCOANSA-N	0	0	126.159	0.016	10	30		ACEERN
CN[C@@]1(C#N)CCO[C@H]1C	133256153	343914154	/nfs/dbraw/zinc/91/41/54/343914154.db2.gz	HGZRYUMPQPZMIT-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
CCN[C@@]1(C#N)CCO[C@H]1C	133257358	343914168	/nfs/dbraw/zinc/91/41/68/343914168.db2.gz	DCGIILHAEYCXPM-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1OCC[C@]1(C#N)NC1CC1	133259212	343914209	/nfs/dbraw/zinc/91/42/09/343914209.db2.gz	DZLFXQVSGOZSIC-VXNVDRBHSA-N	0	0	166.224	0.810	10	30		ACEERN
CN[C@@]1(C#N)CCO[C@@H]1C	133255929	343914211	/nfs/dbraw/zinc/91/42/11/343914211.db2.gz	HGZRYUMPQPZMIT-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1OCC[C@@]1(C#N)NC1CC1	133259639	343914214	/nfs/dbraw/zinc/91/42/14/343914214.db2.gz	DZLFXQVSGOZSIC-APPZFPTMSA-N	0	0	166.224	0.810	10	30		ACEERN
C=CCN[C@@]1(C#N)CCO[C@H]1C	133261834	343914216	/nfs/dbraw/zinc/91/42/16/343914216.db2.gz	RYRMCNMYGCWTDO-DTWKUNHWSA-N	0	0	166.224	0.833	10	30		ACEERN
CCN[C@@]1(C#N)CCO[C@@H]1C	133256942	343914230	/nfs/dbraw/zinc/91/42/30/343914230.db2.gz	DCGIILHAEYCXPM-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H]1OCC[C@]1(C#N)NC1CC1	133259430	343914246	/nfs/dbraw/zinc/91/42/46/343914246.db2.gz	DZLFXQVSGOZSIC-IONNQARKSA-N	0	0	166.224	0.810	10	30		ACEERN
C#CCN[C@]1(C#N)CCO[C@H]1C	133263020	343914255	/nfs/dbraw/zinc/91/42/55/343914255.db2.gz	LCQLQNLFFQQQQC-IUCAKERBSA-N	0	0	164.208	0.280	10	30		ACEERN
C=CCN[C@]1(C#N)CCO[C@@H]1C	133262023	343914262	/nfs/dbraw/zinc/91/42/62/343914262.db2.gz	RYRMCNMYGCWTDO-BDAKNGLRSA-N	0	0	166.224	0.833	10	30		ACEERN
C[C@@H]1OCC[C@]1(N)C#N	133255718	343914268	/nfs/dbraw/zinc/91/42/68/343914268.db2.gz	CLIOXVBOMMSQDK-WDSKDSINSA-N	0	0	126.159	0.016	10	30		ACEERN
C=CCN[C@@]1(C#N)CCO[C@@H]1C	133261646	343914278	/nfs/dbraw/zinc/91/42/78/343914278.db2.gz	RYRMCNMYGCWTDO-RKDXNWHRSA-N	0	0	166.224	0.833	10	30		ACEERN
C#CCN[C@]1(C#N)CCO[C@@H]1C	133262816	343914284	/nfs/dbraw/zinc/91/42/84/343914284.db2.gz	LCQLQNLFFQQQQC-BDAKNGLRSA-N	0	0	164.208	0.280	10	30		ACEERN
C[C@@H]1OCC[C@@]1(N)C#N	133255341	343914304	/nfs/dbraw/zinc/91/43/04/343914304.db2.gz	CLIOXVBOMMSQDK-NTSWFWBYSA-N	0	0	126.159	0.016	10	30		ACEERN
CN[C@]1(C#N)CCO[C@H]1C	133256545	343914323	/nfs/dbraw/zinc/91/43/23/343914323.db2.gz	HGZRYUMPQPZMIT-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
CCN[C@]1(C#N)CCO[C@H]1C	133257156	343914325	/nfs/dbraw/zinc/91/43/25/343914325.db2.gz	DCGIILHAEYCXPM-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@]1(C#N)CCO[C@@H]1C	133256758	343914360	/nfs/dbraw/zinc/91/43/60/343914360.db2.gz	DCGIILHAEYCXPM-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCN[C@@]1(C#N)CCO[C@@H]1C	133262422	343914367	/nfs/dbraw/zinc/91/43/67/343914367.db2.gz	LCQLQNLFFQQQQC-RKDXNWHRSA-N	0	0	164.208	0.280	10	30		ACEERN
C=CCN[C@]1(C#N)CCO[C@H]1C	133262199	343914424	/nfs/dbraw/zinc/91/44/24/343914424.db2.gz	RYRMCNMYGCWTDO-IUCAKERBSA-N	0	0	166.224	0.833	10	30		ACEERN
C#CCN[C@@]1(C#N)CCO[C@H]1C	133262622	343914427	/nfs/dbraw/zinc/91/44/27/343914427.db2.gz	LCQLQNLFFQQQQC-DTWKUNHWSA-N	0	0	164.208	0.280	10	30		ACEERN
C[C@H](CCO)Nc1nnccc1C#N	133284728	343914696	/nfs/dbraw/zinc/91/46/96/343914696.db2.gz	MXYFKUCFSYBJOS-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
COc1cc([C@@H](C#N)CO)ccn1	133279640	343914702	/nfs/dbraw/zinc/91/47/02/343914702.db2.gz	YXIXIMCBNADJOY-QMMMGPOBSA-N	0	0	178.191	0.690	10	30		ACEERN
COc1cc([C@H](C#N)CO)ccn1	133279452	343914923	/nfs/dbraw/zinc/91/49/23/343914923.db2.gz	YXIXIMCBNADJOY-MRVPVSSYSA-N	0	0	178.191	0.690	10	30		ACEERN
C[C@@H](CCO)Nc1nnccc1C#N	133284528	343915010	/nfs/dbraw/zinc/91/50/10/343915010.db2.gz	MXYFKUCFSYBJOS-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
C#C[C@@]1(O)CCO[C@@H]1C	133298876	343915294	/nfs/dbraw/zinc/91/52/94/343915294.db2.gz	GGQPEAABMCQFPD-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
CN(CC#N)C(=O)c1cncc(F)c1	133266724	343915045	/nfs/dbraw/zinc/91/50/45/343915045.db2.gz	GCJBGSZRUMMWCP-UHFFFAOYSA-N	0	0	193.181	0.816	10	30		ACEERN
C=C[C@@]1(O)CCO[C@@H]1C	133293213	343915276	/nfs/dbraw/zinc/91/52/76/343915276.db2.gz	OVOGQXMGSHRPOE-RNFRBKRXSA-N	0	0	128.171	0.712	10	30		ACEERN
C#C[C@@]1(O)CCO[C@H]1C	133299043	343915280	/nfs/dbraw/zinc/91/52/80/343915280.db2.gz	GGQPEAABMCQFPD-NKWVEPMBSA-N	0	0	126.155	0.160	10	30		ACEERN
C#C[C@]1(O)CCO[C@@H]1C	133298558	343915281	/nfs/dbraw/zinc/91/52/81/343915281.db2.gz	GGQPEAABMCQFPD-RQJHMYQMSA-N	0	0	126.155	0.160	10	30		ACEERN
C=C[C@]1(O)CCO[C@H]1C	133293041	343915308	/nfs/dbraw/zinc/91/53/08/343915308.db2.gz	OVOGQXMGSHRPOE-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
C=C[C@]1(O)CCO[C@@H]1C	133292858	343915379	/nfs/dbraw/zinc/91/53/79/343915379.db2.gz	OVOGQXMGSHRPOE-RQJHMYQMSA-N	0	0	128.171	0.712	10	30		ACEERN
C[C@H](CCO)Nc1cnc(C#N)cn1	133290178	343915438	/nfs/dbraw/zinc/91/54/38/343915438.db2.gz	YYXPTTIKQQZNLG-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C#C[C@]1(O)CCO[C@H]1C	133298725	343915442	/nfs/dbraw/zinc/91/54/42/343915442.db2.gz	GGQPEAABMCQFPD-BQBZGAKWSA-N	0	0	126.155	0.160	10	30		ACEERN
C=C[C@@]1(O)CCO[C@H]1C	133293431	343915476	/nfs/dbraw/zinc/91/54/76/343915476.db2.gz	OVOGQXMGSHRPOE-NKWVEPMBSA-N	0	0	128.171	0.712	10	30		ACEERN
C[C@H]1CN(CC[C@@H](N)C#N)C[C@@H](C)O1	133310340	343915771	/nfs/dbraw/zinc/91/57/71/343915771.db2.gz	UGTSXNPCXWPHCZ-KXUCPTDWSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@H]1CN(C[C@@](C)(N)C#N)C[C@@H](C)O1	133311920	343915845	/nfs/dbraw/zinc/91/58/45/343915845.db2.gz	YNZMFKNDDOVUNA-AEJSXWLSSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@H]1OCC[C@]12CO2	133343371	343916240	/nfs/dbraw/zinc/91/62/40/343916240.db2.gz	UXFTZHXRTJOOLD-RITPCOANSA-N	0	0	114.144	0.564	10	30		ACEERN
C[C@H]1OCC[C@@]12CO2	133342912	343916318	/nfs/dbraw/zinc/91/63/18/343916318.db2.gz	UXFTZHXRTJOOLD-PHDIDXHHSA-N	0	0	114.144	0.564	10	30		ACEERN
C[C@@H]1OCC[C@@]12CO2	133343146	343916438	/nfs/dbraw/zinc/91/64/38/343916438.db2.gz	UXFTZHXRTJOOLD-NTSWFWBYSA-N	0	0	114.144	0.564	10	30		ACEERN
CO[C@@]1(C#N)CCO[C@H]1C	133377291	343917162	/nfs/dbraw/zinc/91/71/62/343917162.db2.gz	MCIHPPSBAIJZNF-NKWVEPMBSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@]1(C#N)CCO[C@@H]1C	133377462	343917438	/nfs/dbraw/zinc/91/74/38/343917438.db2.gz	MCIHPPSBAIJZNF-RQJHMYQMSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@]1(C#N)CCO[C@H]1C	133377660	343917472	/nfs/dbraw/zinc/91/74/72/343917472.db2.gz	MCIHPPSBAIJZNF-BQBZGAKWSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@@]1(C#N)CCO[C@@H]1C	133377100	343917477	/nfs/dbraw/zinc/91/74/77/343917477.db2.gz	MCIHPPSBAIJZNF-RNFRBKRXSA-N	0	0	141.170	0.704	10	30		ACEERN
C[C@H]1OCC[C@]1(O)CC#N	133387347	343917653	/nfs/dbraw/zinc/91/76/53/343917653.db2.gz	LBXMNIGVYILGDJ-RNFRBKRXSA-N	0	0	141.170	0.440	10	30		ACEERN
C[C@@H]1OCC[C@@]1(O)CC#N	133387135	343917797	/nfs/dbraw/zinc/91/77/97/343917797.db2.gz	LBXMNIGVYILGDJ-BQBZGAKWSA-N	0	0	141.170	0.440	10	30		ACEERN
C[C@@H]1OCC[C@]1(O)CC#N	133387563	343917851	/nfs/dbraw/zinc/91/78/51/343917851.db2.gz	LBXMNIGVYILGDJ-NKWVEPMBSA-N	0	0	141.170	0.440	10	30		ACEERN
C[C@H](C#N)N(C)C(C)(C)CO	133453314	343919290	/nfs/dbraw/zinc/91/92/90/343919290.db2.gz	RNJVAKBQLKSNEX-SSDOTTSWSA-N	0	0	156.229	0.601	10	30		ACEERN
C[C@@H](C#N)N(C)C(C)(C)CO	133453094	343919327	/nfs/dbraw/zinc/91/93/27/343919327.db2.gz	RNJVAKBQLKSNEX-ZETCQYMHSA-N	0	0	156.229	0.601	10	30		ACEERN
C[C@@H]1CC(N)(C#N)C[C@@H](C)O1	133464428	343919341	/nfs/dbraw/zinc/91/93/41/343919341.db2.gz	WWCPZKLPHCMOSM-RNFRBKRXSA-N	0	0	154.213	0.795	10	30		ACEERN
C[C@@H]1OCC[C@H]1NCC#N	133469677	343919382	/nfs/dbraw/zinc/91/93/82/343919382.db2.gz	NXPNDAIILNIMMP-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NCC#N	133470068	343919440	/nfs/dbraw/zinc/91/94/40/343919440.db2.gz	NXPNDAIILNIMMP-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1CC(N)(C#N)C[C@H](C)O1	133464252	343919471	/nfs/dbraw/zinc/91/94/71/343919471.db2.gz	WWCPZKLPHCMOSM-BQBZGAKWSA-N	0	0	154.213	0.795	10	30		ACEERN
C[C@H]1OCC[C@@H]1NCC#N	133469884	343919476	/nfs/dbraw/zinc/91/94/76/343919476.db2.gz	NXPNDAIILNIMMP-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1CC(C#N)(NCCO)C[C@H](C)O1	133480550	343919896	/nfs/dbraw/zinc/91/98/96/343919896.db2.gz	WMSWPUJRJOKZSX-IUCAKERBSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@@H]1CC(C#N)(NCCO)C[C@@H](C)O1	133480747	343919920	/nfs/dbraw/zinc/91/99/20/343919920.db2.gz	WMSWPUJRJOKZSX-RKDXNWHRSA-N	0	0	198.266	0.418	10	30		ACEERN
CCc1cccnc1C(N)=NN	133501996	343920316	/nfs/dbraw/zinc/92/03/16/343920316.db2.gz	BBYHWYPDLFFQEN-UHFFFAOYSA-N	0	0	164.212	0.223	10	30		ACEERN
C[C@H]1OCC[C@@H]1N(C)CC=O	133525311	343920783	/nfs/dbraw/zinc/92/07/83/343920783.db2.gz	ZLRRTVAEHFZISM-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1OCC[C@H]1N(C)CC=O	133524914	343920938	/nfs/dbraw/zinc/92/09/38/343920938.db2.gz	ZLRRTVAEHFZISM-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(C)CC=O	133525498	343920999	/nfs/dbraw/zinc/92/09/99/343920999.db2.gz	ZLRRTVAEHFZISM-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(C)CC=O	133525120	343921094	/nfs/dbraw/zinc/92/10/94/343921094.db2.gz	ZLRRTVAEHFZISM-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
CN(C(=O)CS)[C@H]1CCOC1	133546604	343921455	/nfs/dbraw/zinc/92/14/55/343921455.db2.gz	IMEWITKJEPLLRM-LURJTMIESA-N	0	0	175.253	0.164	10	30		ACEERN
CN(C(=O)CS)[C@@H]1CCOC1	133546400	343921579	/nfs/dbraw/zinc/92/15/79/343921579.db2.gz	IMEWITKJEPLLRM-ZCFIWIBFSA-N	0	0	175.253	0.164	10	30		ACEERN
C=CC(=O)c1nccn1C	133578336	343922649	/nfs/dbraw/zinc/92/26/49/343922649.db2.gz	YNUGFSNAACERKN-UHFFFAOYSA-N	0	0	136.154	0.789	10	30		ACEERN
Cc1occc1/C(N)=N/O	133641252	343923861	/nfs/dbraw/zinc/92/38/61/343923861.db2.gz	CTWQNYUNKBRFKE-UHFFFAOYSA-N	0	0	140.142	0.683	10	30		ACEERN
CN(C)C1=CC(=O)CC1	133668469	343924291	/nfs/dbraw/zinc/92/42/91/343924291.db2.gz	RCYFVRIJPVVAHO-UHFFFAOYSA-N	0	0	125.171	0.795	10	30		ACEERN
C#C[C@@H]([NH2+]C)C1(OC)CCC1	133717492	343924871	/nfs/dbraw/zinc/92/48/71/343924871.db2.gz	DZWHZVBYLWRXHS-MRVPVSSYSA-N	0	0	153.225	0.777	10	30		ACEERN
CC#CC[C@@H]1CCCNC1=O	133749127	343926125	/nfs/dbraw/zinc/92/61/25/343926125.db2.gz	LDDANNVRSLVZON-MRVPVSSYSA-N	0	0	151.209	0.926	10	30		ACEERN
CC#CC[C@H]1CCCNC1=O	133749314	343926100	/nfs/dbraw/zinc/92/61/00/343926100.db2.gz	LDDANNVRSLVZON-QMMMGPOBSA-N	0	0	151.209	0.926	10	30		ACEERN
N#Cc1ccncc1NCCC(N)=O	133767441	343926265	/nfs/dbraw/zinc/92/62/65/343926265.db2.gz	OMCAKSFOSPEWIM-UHFFFAOYSA-N	0	0	190.206	0.241	10	30		ACEERN
C[C@H]1CCCN(CC#N)C1=O	133762630	343926319	/nfs/dbraw/zinc/92/63/19/343926319.db2.gz	WBVVGVJXQLFWPG-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
C#CCC[C@H]1CCCNC1=O	133786359	343926789	/nfs/dbraw/zinc/92/67/89/343926789.db2.gz	VUSAUKOIQBXQEC-QMMMGPOBSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CCCC[C@@H]1CCNC1=O	133821046	343927571	/nfs/dbraw/zinc/92/75/71/343927571.db2.gz	JFDHVPPGFWVXFO-MRVPVSSYSA-N	0	0	151.209	0.926	10	30		ACEERN
C[C@@H]1CCO[C@@H](C#N)CN1	133834784	343927599	/nfs/dbraw/zinc/92/75/99/343927599.db2.gz	BFVOIJPEHLNWGJ-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1CCO[C@H](C#N)CN1	133834554	343927615	/nfs/dbraw/zinc/92/76/15/343927615.db2.gz	BFVOIJPEHLNWGJ-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1CCO[C@@H](C#N)CN1	133835016	343927620	/nfs/dbraw/zinc/92/76/20/343927620.db2.gz	BFVOIJPEHLNWGJ-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C#CCCC[C@H]1CCNC1=O	133821259	343927691	/nfs/dbraw/zinc/92/76/91/343927691.db2.gz	JFDHVPPGFWVXFO-QMMMGPOBSA-N	0	0	151.209	0.926	10	30		ACEERN
CC#CC[C@@H]1CCNC1=O	133836125	343927752	/nfs/dbraw/zinc/92/77/52/343927752.db2.gz	ZTOGUIHHCDLNRH-SSDOTTSWSA-N	0	0	137.182	0.536	10	30		ACEERN
CC#CC[C@H]1CCNC1=O	133836329	343927818	/nfs/dbraw/zinc/92/78/18/343927818.db2.gz	ZTOGUIHHCDLNRH-ZETCQYMHSA-N	0	0	137.182	0.536	10	30		ACEERN
C[C@@H]1CCO[C@H](C#N)CN1	133834359	343927838	/nfs/dbraw/zinc/92/78/38/343927838.db2.gz	BFVOIJPEHLNWGJ-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
O=C(NO)c1cccc2c1OCCN2	133873110	343928732	/nfs/dbraw/zinc/92/87/32/343928732.db2.gz	YWUMGDJKKADJLI-UHFFFAOYSA-N	0	0	194.190	0.610	10	30		ACEERN
C#CCC[C@H]1CCNC1=O	133886941	343929186	/nfs/dbraw/zinc/92/91/86/343929186.db2.gz	PNUADXGVMSATRW-ZETCQYMHSA-N	0	0	137.182	0.536	10	30		ACEERN
C#CC[C@H](C)N1CC(=O)CC1=O	133903024	343929203	/nfs/dbraw/zinc/92/92/03/343929203.db2.gz	JKIWQOBDWKDGKH-ZETCQYMHSA-N	0	0	165.192	0.200	10	30		ACEERN
C#CC[C@H]1CCCCNC1=O	133947051	343930087	/nfs/dbraw/zinc/93/00/87/343930087.db2.gz	PWWHAMKPVBEWDK-QMMMGPOBSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CCNC(=O)[C@@H](N)c1cccs1	133956688	343930554	/nfs/dbraw/zinc/93/05/54/343930554.db2.gz	YJRYKZSUMVHDKT-QMMMGPOBSA-N	0	0	194.259	0.497	10	30		ACEERN
C#CCNC(=O)[C@H](N)c1cccs1	133956497	343930569	/nfs/dbraw/zinc/93/05/69/343930569.db2.gz	YJRYKZSUMVHDKT-MRVPVSSYSA-N	0	0	194.259	0.497	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)CC1=O	133971570	343930624	/nfs/dbraw/zinc/93/06/24/343930624.db2.gz	JXJFREBWNIRFLK-ZCFIWIBFSA-N	0	0	153.181	0.362	10	30		ACEERN
C=C[C@H](C)N1CC(=O)CC1=O	133971369	343930629	/nfs/dbraw/zinc/93/06/29/343930629.db2.gz	JXJFREBWNIRFLK-LURJTMIESA-N	0	0	153.181	0.362	10	30		ACEERN
N#CCNC(=O)[C@H](N)c1cccs1	134006031	343931547	/nfs/dbraw/zinc/93/15/47/343931547.db2.gz	RIOFKECPLOKBKB-SSDOTTSWSA-N	0	0	195.247	0.388	10	30		ACEERN
C#CCN1CCCC2(C1)OCCO2	134004784	343931674	/nfs/dbraw/zinc/93/16/74/343931674.db2.gz	IAMYOWKDKKGRRC-UHFFFAOYSA-N	0	0	181.235	0.459	10	30		ACEERN
C[C@@H](O)CCn1ccnc1C#N	134037943	343932215	/nfs/dbraw/zinc/93/22/15/343932215.db2.gz	QPXISWHICZCJBI-SSDOTTSWSA-N	0	0	165.196	0.526	10	30		ACEERN
N[C@H](C(=O)NO)c1cccs1	134041891	343932271	/nfs/dbraw/zinc/93/22/71/343932271.db2.gz	MUTJVIKKBLVXJF-YFKPBYRVSA-N	0	0	172.209	0.253	10	30		ACEERN
N[C@@H](C(=O)NO)c1cccs1	134042093	343932407	/nfs/dbraw/zinc/93/24/07/343932407.db2.gz	MUTJVIKKBLVXJF-RXMQYKEDSA-N	0	0	172.209	0.253	10	30		ACEERN
C[C@H](O)CCn1ccnc1C#N	134037727	343932427	/nfs/dbraw/zinc/93/24/27/343932427.db2.gz	QPXISWHICZCJBI-ZETCQYMHSA-N	0	0	165.196	0.526	10	30		ACEERN
C[C@H]1CCCN(CC=O)C1=O	134081141	343932708	/nfs/dbraw/zinc/93/27/08/343932708.db2.gz	HYRRIHCNTGAJMT-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@@H]1CCCN(CC=O)C1=O	134080915	343933057	/nfs/dbraw/zinc/93/30/57/343933057.db2.gz	HYRRIHCNTGAJMT-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
C#CCN1CCCC(=O)C1	134120473	343934125	/nfs/dbraw/zinc/93/41/25/343934125.db2.gz	FLGUIIOFPOSBCV-UHFFFAOYSA-N	0	0	137.182	0.285	10	30		ACEERN
N#Cc1ccncc1NC1CC(O)C1	134137653	343934403	/nfs/dbraw/zinc/93/44/03/343934403.db2.gz	CQLUQPAOYWEVKE-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CC1(NC(=O)CS)CC1	134130524	343934621	/nfs/dbraw/zinc/93/46/21/343934621.db2.gz	OQORGGGEQSYACF-UHFFFAOYSA-N	0	0	145.227	0.585	10	30		ACEERN
CC1(NC(=O)CS)CCC1	134130729	343934686	/nfs/dbraw/zinc/93/46/86/343934686.db2.gz	FOAAYWPVFJKGIK-UHFFFAOYSA-N	0	0	159.254	0.975	10	30		ACEERN
C=CCN1CCCC(=O)C1	134158377	343935184	/nfs/dbraw/zinc/93/51/84/343935184.db2.gz	ZJEHZPACGLUSTG-UHFFFAOYSA-N	0	0	139.198	0.837	10	30		ACEERN
CC[C@H](C#N)N1CCCC(=O)C1	134170102	343935507	/nfs/dbraw/zinc/93/55/07/343935507.db2.gz	CVODKUSGBNPPEE-MRVPVSSYSA-N	0	0	166.224	0.953	10	30		ACEERN
CC[C@@H](C#N)N1CCCC(=O)C1	134169884	343935716	/nfs/dbraw/zinc/93/57/16/343935716.db2.gz	CVODKUSGBNPPEE-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
CC#CCN1CCCC(=O)C1	134183481	343936047	/nfs/dbraw/zinc/93/60/47/343936047.db2.gz	YZLCYMRIMIETNT-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C#CCCN1CCCC(=O)C1	134206081	343936659	/nfs/dbraw/zinc/93/66/59/343936659.db2.gz	VFMZRERKUYKELA-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
Cc1c(N)cccc1C(=O)NO	134207170	343936663	/nfs/dbraw/zinc/93/66/63/343936663.db2.gz	CWGSCKYAKXTUBS-UHFFFAOYSA-N	0	0	166.180	0.696	10	30		ACEERN
C[C@H](C#N)N1CCCC(=O)C1	134215040	343936932	/nfs/dbraw/zinc/93/69/32/343936932.db2.gz	QCRUAXAJMMGRSO-SSDOTTSWSA-N	0	0	152.197	0.563	10	30		ACEERN
C#CC1(O)C[C@H](C)O[C@@H](C)C1	134211854	343936973	/nfs/dbraw/zinc/93/69/73/343936973.db2.gz	CXGAIKDGGICHPN-YUMQZZPRSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CC1(O)C[C@@H](C)O[C@H](C)C1	134211961	343936980	/nfs/dbraw/zinc/93/69/80/343936980.db2.gz	CXGAIKDGGICHPN-HTQZYQBOSA-N	0	0	154.209	0.938	10	30		ACEERN
C[C@@H](C#N)N1CCCC(=O)C1	134215024	343936982	/nfs/dbraw/zinc/93/69/82/343936982.db2.gz	QCRUAXAJMMGRSO-ZETCQYMHSA-N	0	0	152.197	0.563	10	30		ACEERN
C=CCN[C@]1(C#N)CCCN(C)C1	134319923	343939067	/nfs/dbraw/zinc/93/90/67/343939067.db2.gz	QAUJHJUYQPPNQJ-JTQLQIEISA-N	0	0	179.267	0.750	10	30		ACEERN
CC(C)N[C@]1(C#N)CCCN(C)C1	134316028	343939165	/nfs/dbraw/zinc/93/91/65/343939165.db2.gz	BBWYTBGBTWAPST-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CN[C@]1(C#N)CCCN(C)C1	134315850	343939231	/nfs/dbraw/zinc/93/92/31/343939231.db2.gz	MEEWBBJILZLBLC-QMMMGPOBSA-N	0	0	153.229	0.194	10	30		ACEERN
C#CCN[C@]1(C#N)CCCN(C)C1	134319977	343939236	/nfs/dbraw/zinc/93/92/36/343939236.db2.gz	XXMWPNHMKOLWBN-JTQLQIEISA-N	0	0	177.251	0.197	10	30		ACEERN
CCCN[C@@]1(C#N)CCCN(C)C1	134315989	343939261	/nfs/dbraw/zinc/93/92/61/343939261.db2.gz	PNHGZLZZVHGVJC-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
CN[C@@]1(C#N)CCCN(C)C1	134315872	343939263	/nfs/dbraw/zinc/93/92/63/343939263.db2.gz	MEEWBBJILZLBLC-MRVPVSSYSA-N	0	0	153.229	0.194	10	30		ACEERN
CCN[C@@]1(C#N)CCCN(C)C1	134315925	343939312	/nfs/dbraw/zinc/93/93/12/343939312.db2.gz	USPZYDHAWWCIJS-SECBINFHSA-N	0	0	167.256	0.584	10	30		ACEERN
CCN[C@]1(C#N)CCCN(C)C1	134315908	343939332	/nfs/dbraw/zinc/93/93/32/343939332.db2.gz	USPZYDHAWWCIJS-VIFPVBQESA-N	0	0	167.256	0.584	10	30		ACEERN
CN1CCC[C@@](C#N)(NC2CC2)C1	134316092	343939335	/nfs/dbraw/zinc/93/93/35/343939335.db2.gz	WEDBWINFCCOYGW-JTQLQIEISA-N	0	0	179.267	0.726	10	30		ACEERN
C=CCN[C@@]1(C#N)CCCN(C)C1	134319949	343939364	/nfs/dbraw/zinc/93/93/64/343939364.db2.gz	QAUJHJUYQPPNQJ-SNVBAGLBSA-N	0	0	179.267	0.750	10	30		ACEERN
C#CCN(C)c1ncc(CO)c(C)n1	134392410	343942511	/nfs/dbraw/zinc/94/25/11/343942511.db2.gz	ISMYYVKYWFNJQW-UHFFFAOYSA-N	0	0	191.234	0.347	10	30		ACEERN
C[C@@H]1OCC[C@]1(C#N)N1CCOCC1	134451350	343943219	/nfs/dbraw/zinc/94/32/19/343943219.db2.gz	GTPKZJQWWPYMCX-VHSXEESVSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C#N)N1CCOCC1	134451392	343943337	/nfs/dbraw/zinc/94/33/37/343943337.db2.gz	GTPKZJQWWPYMCX-UWVGGRQHSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H]1OCC[C@]1(C#N)N1CCOCC1	134451328	343943416	/nfs/dbraw/zinc/94/34/16/343943416.db2.gz	GTPKZJQWWPYMCX-NXEZZACHSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H]1OCC[C@@]1(C#N)N1CCOCC1	134451372	343943464	/nfs/dbraw/zinc/94/34/64/343943464.db2.gz	GTPKZJQWWPYMCX-ZJUUUORDSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H]1OCC[C@H]1NC(=O)CC#N	134557571	343944851	/nfs/dbraw/zinc/94/48/51/343944851.db2.gz	NVGJICDYHFEYJA-RNFRBKRXSA-N	0	0	168.196	0.194	10	30		ACEERN
C[C@H]1OCC[C@@H]1NC(=O)C1(C#N)CC1	134557699	343945295	/nfs/dbraw/zinc/94/52/95/343945295.db2.gz	PYZVIYKCFDFAEP-SFYZADRCSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NC(=O)C1(C#N)CC1	134557721	343945340	/nfs/dbraw/zinc/94/53/40/343945340.db2.gz	PYZVIYKCFDFAEP-YUMQZZPRSA-N	0	0	194.234	0.584	10	30		ACEERN
N#CCNOC1CCCC1	136992565	343983299	/nfs/dbraw/zinc/98/32/99/343983299.db2.gz	VCSVLUFAWGBPGB-UHFFFAOYSA-N	0	0	140.186	0.974	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(C)C(=O)CC#N	134693755	343948316	/nfs/dbraw/zinc/94/83/16/343948316.db2.gz	JLBKFENQMBTLJD-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]1OCC[C@@H]1N(C)C(=O)CC#N	134693777	343948327	/nfs/dbraw/zinc/94/83/27/343948327.db2.gz	JLBKFENQMBTLJD-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)[C@H]1CCOC1	134694044	343948526	/nfs/dbraw/zinc/94/85/26/343948526.db2.gz	QAZWTCPVMVZWPX-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1OCC[C@H]1N(C)C(=O)CC#N	134693736	343948542	/nfs/dbraw/zinc/94/85/42/343948542.db2.gz	JLBKFENQMBTLJD-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)[C@H]1CCOC1	134694063	343948559	/nfs/dbraw/zinc/94/85/59/343948559.db2.gz	QAZWTCPVMVZWPX-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CN(C(=O)CC#N)[C@@H]1CCOC1	134693908	343948645	/nfs/dbraw/zinc/94/86/45/343948645.db2.gz	ULDXQHWCACIWIM-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(C)C(=O)CC#N	134693801	343948681	/nfs/dbraw/zinc/94/86/81/343948681.db2.gz	JLBKFENQMBTLJD-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(C)C[C@](C)(N)C#N	134755991	343948991	/nfs/dbraw/zinc/94/89/91/343948991.db2.gz	FXCBEPKPJWBKSK-LPEHRKFASA-N	0	0	197.282	0.337	10	30		ACEERN
COC(=O)C[C@H](C)[C@H]1CO1	138495386	343988995	/nfs/dbraw/zinc/98/89/95/343988995.db2.gz	DPXNFHWFABWPRT-NTSWFWBYSA-N	0	0	144.170	0.584	10	30		ACEERN
O=CC1=C(O)CCOC1	135080431	343954323	/nfs/dbraw/zinc/95/43/23/343954323.db2.gz	MQTNGKGAVLAIEW-HYXAFXHYSA-N	0	0	128.127	0.418	10	30		ACEERN
C#CC(=O)N[C@H](C)CC	135079767	343954346	/nfs/dbraw/zinc/95/43/46/343954346.db2.gz	MYDFSOSFTOJRNM-ZCFIWIBFSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC(=O)N[C@@H](C)CC	135079782	343954353	/nfs/dbraw/zinc/95/43/53/343954353.db2.gz	MYDFSOSFTOJRNM-LURJTMIESA-N	0	0	125.171	0.534	10	30		ACEERN
Cc1ccnc(-n2cncn2)c1C#N	135087465	343954845	/nfs/dbraw/zinc/95/48/45/343954845.db2.gz	PZMDWZDSHIFSFZ-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
Cc1ccnc(OCCO)c1C#N	135091021	343954879	/nfs/dbraw/zinc/95/48/79/343954879.db2.gz	WCCFUDQBMCKXNZ-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
OCCCC#Cc1cn[nH]c1	135097484	343954899	/nfs/dbraw/zinc/95/48/99/343954899.db2.gz	WPAILDRIRWADBA-UHFFFAOYSA-N	0	0	150.181	0.534	10	30		ACEERN
COc1c([C@H](O)CC#N)c(C)nn1C	135126790	343955360	/nfs/dbraw/zinc/95/53/60/343955360.db2.gz	BXRFSLWKVPETFH-SSDOTTSWSA-N	0	0	195.222	0.684	10	30		ACEERN
COc1c([C@@H](N)C#N)c(C)nn1C	135124886	343955405	/nfs/dbraw/zinc/95/54/05/343955405.db2.gz	UTMOKARHKKHXPT-LURJTMIESA-N	0	0	180.211	0.261	10	30		ACEERN
COc1c([C@H](N)C#N)c(C)nn1C	135124868	343955435	/nfs/dbraw/zinc/95/54/35/343955435.db2.gz	UTMOKARHKKHXPT-ZCFIWIBFSA-N	0	0	180.211	0.261	10	30		ACEERN
COc1nccc(C)c1/C(N)=N/O	135151781	343955698	/nfs/dbraw/zinc/95/56/98/343955698.db2.gz	OWLANMNAVBQDJG-UHFFFAOYSA-N	0	0	181.195	0.493	10	30		ACEERN
Cc1cc[nH]c(=O)c1C(N)=NO	135153772	343955701	/nfs/dbraw/zinc/95/57/01/343955701.db2.gz	OCFUMOFLPSTBOC-UHFFFAOYSA-N	0	0	167.168	0.190	10	30		ACEERN
CCOc1nccc(C)c1/C(N)=N/O	135151806	343955815	/nfs/dbraw/zinc/95/58/15/343955815.db2.gz	LPKGBNGTCSZTQA-UHFFFAOYSA-N	0	0	195.222	0.883	10	30		ACEERN
C#C[C@@H](C)NN1CCCCC1	135172664	343956443	/nfs/dbraw/zinc/95/64/43/343956443.db2.gz	PYOXQKDMZIDDIP-SECBINFHSA-N	0	0	152.241	0.999	10	30		ACEERN
C#C[C@H](C)NN1CCCCC1	135172646	343956452	/nfs/dbraw/zinc/95/64/52/343956452.db2.gz	PYOXQKDMZIDDIP-VIFPVBQESA-N	0	0	152.241	0.999	10	30		ACEERN
C#C[C@H](C)Nc1cnn(C)c1	135171838	343956630	/nfs/dbraw/zinc/95/66/30/343956630.db2.gz	OHNLKQNNXUQUPX-ZETCQYMHSA-N	0	0	149.197	0.854	10	30		ACEERN
C#C[C@@H](C)Nc1cnn(C)c1	135171861	343956739	/nfs/dbraw/zinc/95/67/39/343956739.db2.gz	OHNLKQNNXUQUPX-SSDOTTSWSA-N	0	0	149.197	0.854	10	30		ACEERN
C#C[C@@H](C)Nc1ccn(C)n1	135171906	343956742	/nfs/dbraw/zinc/95/67/42/343956742.db2.gz	ZVALPZHCKZFQJA-SSDOTTSWSA-N	0	0	149.197	0.854	10	30		ACEERN
C#C[C@H](C)Nc1ccn(C)n1	135171886	343956763	/nfs/dbraw/zinc/95/67/63/343956763.db2.gz	ZVALPZHCKZFQJA-ZETCQYMHSA-N	0	0	149.197	0.854	10	30		ACEERN
C[C@H](Nc1cccnc1C#N)C(N)=O	135275388	343957783	/nfs/dbraw/zinc/95/77/83/343957783.db2.gz	QVOBJYRDHZFWFC-LURJTMIESA-N	0	0	190.206	0.239	10	30		ACEERN
C[C@@H](Nc1cccnc1C#N)C(N)=O	135275405	343957899	/nfs/dbraw/zinc/95/78/99/343957899.db2.gz	QVOBJYRDHZFWFC-ZCFIWIBFSA-N	0	0	190.206	0.239	10	30		ACEERN
COC(=O)C#Cc1cncc(C#N)c1	135333763	343958190	/nfs/dbraw/zinc/95/81/90/343958190.db2.gz	PTFIKRNYJJGGAS-UHFFFAOYSA-N	0	0	186.170	0.478	10	30		ACEERN
C#CC(=O)[C@@H](N)Cc1ccccc1	135340168	343958556	/nfs/dbraw/zinc/95/85/56/343958556.db2.gz	YBWRXMVXMHUWKP-JTQLQIEISA-N	0	0	173.215	0.759	10	30		ACEERN
C#CC(=O)[C@@H](N)c1ccccc1	135339961	343958706	/nfs/dbraw/zinc/95/87/06/343958706.db2.gz	GRVRPUXYYIKAAN-JTQLQIEISA-N	0	0	159.188	0.889	10	30		ACEERN
C#CC(=O)[C@H](N)c1ccccc1	135339942	343958798	/nfs/dbraw/zinc/95/87/98/343958798.db2.gz	GRVRPUXYYIKAAN-SNVBAGLBSA-N	0	0	159.188	0.889	10	30		ACEERN
C#CC(=O)[C@H](N)Cc1ccccc1	135340146	343958813	/nfs/dbraw/zinc/95/88/13/343958813.db2.gz	YBWRXMVXMHUWKP-SNVBAGLBSA-N	0	0	173.215	0.759	10	30		ACEERN
C#CC(=O)[C@](C)(N)C(F)(F)F	135346632	343959123	/nfs/dbraw/zinc/95/91/23/343959123.db2.gz	ZEYRJFCFNJGGPD-YFKPBYRVSA-N	0	0	165.114	0.468	10	30		ACEERN
C#CC(=O)[C@@](C)(N)C(F)(F)F	135346617	343959189	/nfs/dbraw/zinc/95/91/89/343959189.db2.gz	ZEYRJFCFNJGGPD-RXMQYKEDSA-N	0	0	165.114	0.468	10	30		ACEERN
C#CC(=O)[C@H](N)C(C)(C)C	135349304	343959600	/nfs/dbraw/zinc/95/96/00/343959600.db2.gz	RRLQUWFSBLMIBB-ZETCQYMHSA-N	0	0	139.198	0.562	10	30		ACEERN
C#CC(=O)C=CC	135350028	343959639	/nfs/dbraw/zinc/95/96/39/343959639.db2.gz	NPVFYGOKUGGJDH-UHFFFAOYSA-N	0	0	94.113	0.765	10	30		ACEERN
C#CC(=O)N1CCCCC[C@H]1CO	135349829	343959649	/nfs/dbraw/zinc/95/96/49/343959649.db2.gz	OHDYBSWLCOCZLI-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC(=O)[C@@H](N)C(C)(C)C	135349279	343959668	/nfs/dbraw/zinc/95/96/68/343959668.db2.gz	RRLQUWFSBLMIBB-SSDOTTSWSA-N	0	0	139.198	0.562	10	30		ACEERN
C#CC(=O)NCc1ccc(N)cc1	135349906	343959758	/nfs/dbraw/zinc/95/97/58/343959758.db2.gz	FWJAAGRKAAOOMB-UHFFFAOYSA-N	0	0	174.203	0.518	10	30		ACEERN
O=C1C=C(N2CCC[C@@H]2CO)CC1	135361594	343960066	/nfs/dbraw/zinc/96/00/66/343960066.db2.gz	RRRNBZGBCJWRLV-SECBINFHSA-N	0	0	181.235	0.690	10	30		ACEERN
CC#CCNC1=CC(=O)CC1	135362961	343960121	/nfs/dbraw/zinc/96/01/21/343960121.db2.gz	XWRNGNXCANJXJH-UHFFFAOYSA-N	0	0	149.193	0.846	10	30		ACEERN
N#C[C@@H](CO)c1ccn2nccc2n1	135366016	343960144	/nfs/dbraw/zinc/96/01/44/343960144.db2.gz	DKXSPOARSQTVQA-ZETCQYMHSA-N	0	0	188.190	0.329	10	30		ACEERN
O=C1C=C(N2CCC[C@H]2CO)CC1	135361613	343960149	/nfs/dbraw/zinc/96/01/49/343960149.db2.gz	RRRNBZGBCJWRLV-VIFPVBQESA-N	0	0	181.235	0.690	10	30		ACEERN
N#CCc1ccn2nccc2n1	135365974	343960228	/nfs/dbraw/zinc/96/02/28/343960228.db2.gz	DVJAPFVWQFSLFT-UHFFFAOYSA-N	0	0	158.164	0.795	10	30		ACEERN
CC#CCNC(=O)/C=C/C	135359376	343960280	/nfs/dbraw/zinc/96/02/80/343960280.db2.gz	IRVWNMRMNAPXAQ-GQCTYLIASA-N	0	0	137.182	0.702	10	30		ACEERN
C=CC(=O)NCC#CC	135362556	343960309	/nfs/dbraw/zinc/96/03/09/343960309.db2.gz	XXSJCTVSMRWDFD-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
CN(C1=CC(=O)CC1)C(C)(C)CO	135368665	343960315	/nfs/dbraw/zinc/96/03/15/343960315.db2.gz	SODTZQRDSOOLOM-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C=C	135369712	343960321	/nfs/dbraw/zinc/96/03/21/343960321.db2.gz	WNQFDROZAHDICP-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
CC(C)[C@@H](O)CNC1=CC(=O)CC1	135380004	343960599	/nfs/dbraw/zinc/96/05/99/343960599.db2.gz	ZURCJLCJRCBHIK-JTQLQIEISA-N	0	0	183.251	0.840	10	30		ACEERN
O=CC=C(O)[C@@H]1CCOC1	135372924	343960602	/nfs/dbraw/zinc/96/06/02/343960602.db2.gz	YDYCDPVMFXJCBU-OFRQFNDLSA-N	0	0	142.154	0.664	10	30		ACEERN
CC(C)[C@H](O)CNC1=CC(=O)CC1	135379991	343960660	/nfs/dbraw/zinc/96/06/60/343960660.db2.gz	ZURCJLCJRCBHIK-SNVBAGLBSA-N	0	0	183.251	0.840	10	30		ACEERN
O=CC=C(O)[C@H]1CCOC1	135372943	343960815	/nfs/dbraw/zinc/96/08/15/343960815.db2.gz	YDYCDPVMFXJCBU-VWYTZYABSA-N	0	0	142.154	0.664	10	30		ACEERN
C[C@@H](O)C(C)(C)NC1=CC(=O)CC1	135390391	343961048	/nfs/dbraw/zinc/96/10/48/343961048.db2.gz	KBKLFBCNCLVNLU-SSDOTTSWSA-N	0	0	183.251	0.982	10	30		ACEERN
C[C@H](O)C(C)(C)NC1=CC(=O)CC1	135390370	343961132	/nfs/dbraw/zinc/96/11/32/343961132.db2.gz	KBKLFBCNCLVNLU-ZETCQYMHSA-N	0	0	183.251	0.982	10	30		ACEERN
O=C1C=C(NCC2(O)CCC2)CC1	135391723	343961156	/nfs/dbraw/zinc/96/11/56/343961156.db2.gz	DFSXMGXSQMFVOJ-UHFFFAOYSA-N	0	0	181.235	0.738	10	30		ACEERN
O=C1C=C(NC2(CO)CCC2)CC1	135390851	343961265	/nfs/dbraw/zinc/96/12/65/343961265.db2.gz	WLDRQMMVEVHWKR-UHFFFAOYSA-N	0	0	181.235	0.738	10	30		ACEERN
O=C1C=C(NCCc2ncc[nH]2)CC1	135388750	343961301	/nfs/dbraw/zinc/96/13/01/343961301.db2.gz	FVIJREOENAEMTB-UHFFFAOYSA-N	0	0	191.234	0.789	10	30		ACEERN
CC(C)CC(=O)C1=NCCOC1	135416833	343961928	/nfs/dbraw/zinc/96/19/28/343961928.db2.gz	KTJHJFFNIJNRNW-MRVPVSSYSA-N	0	0	169.224	0.510	10	30		ACEERN
CC(C)CC(=O)C1=NCCOC1	135416812	343962136	/nfs/dbraw/zinc/96/21/36/343962136.db2.gz	KTJHJFFNIJNRNW-QMMMGPOBSA-N	0	0	169.224	0.510	10	30		ACEERN
C=CC(=O)NCCC#CC	135438361	343963430	/nfs/dbraw/zinc/96/34/30/343963430.db2.gz	JHLGPAXVQASJES-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
CSCCCn1cnc(C#N)n1	135478723	343963511	/nfs/dbraw/zinc/96/35/11/343963511.db2.gz	BXJUKFLJPMGQRS-UHFFFAOYSA-N	0	0	182.252	0.903	10	30		ACEERN
CSCCn1cnc(C#N)n1	135467272	343963734	/nfs/dbraw/zinc/96/37/34/343963734.db2.gz	PLKWGMRHQIKYHV-UHFFFAOYSA-N	0	0	168.225	0.513	10	30		ACEERN
C[C@@H](CO)N(C)c1ncccc1C#N	135461016	343963745	/nfs/dbraw/zinc/96/37/45/343963745.db2.gz	ZBNGRYRCWSZSOG-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
Cc1nc(N(C)C)nc(N)c1C#N	135478900	343963763	/nfs/dbraw/zinc/96/37/63/343963763.db2.gz	GNCGLUNXSQGQMK-UHFFFAOYSA-N	0	0	177.211	0.305	10	30		ACEERN
N#Cc1cccc(NC2(CO)CC2)n1	135515447	343964576	/nfs/dbraw/zinc/96/45/76/343964576.db2.gz	ZNKASANXNJMFKZ-UHFFFAOYSA-N	0	0	189.218	0.890	10	30		ACEERN
C[C@H](CO)Cn1ccnc1C#N	135520954	343964950	/nfs/dbraw/zinc/96/49/50/343964950.db2.gz	ZIMXRUUKVJNBKG-ZETCQYMHSA-N	0	0	165.196	0.383	10	30		ACEERN
C[C@@H](CO)Cn1ccnc1C#N	135520975	343964980	/nfs/dbraw/zinc/96/49/80/343964980.db2.gz	ZIMXRUUKVJNBKG-SSDOTTSWSA-N	0	0	165.196	0.383	10	30		ACEERN
N#Cc1ccc(CNC2COC2)o1	135560689	343965535	/nfs/dbraw/zinc/96/55/35/343965535.db2.gz	JNWZXCUHUPTESN-UHFFFAOYSA-N	0	0	178.191	0.640	10	30		ACEERN
CN(C)NCc1ccc(C#N)o1	135561143	343965566	/nfs/dbraw/zinc/96/55/66/343965566.db2.gz	ZIXUUHKQCUBPKF-UHFFFAOYSA-N	0	0	165.196	0.717	10	30		ACEERN
N#Cc1cnc(NC2(CO)CC2)cn1	135604445	343965840	/nfs/dbraw/zinc/96/58/40/343965840.db2.gz	BHUBVXYKWYKTEL-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
C#CCOc1cnccc1C#N	135622916	343965952	/nfs/dbraw/zinc/96/59/52/343965952.db2.gz	PYQQSSFFCAXDNT-UHFFFAOYSA-N	0	0	158.160	0.965	10	30		ACEERN
N#Cc1ccncc1OCCO	135621933	343966068	/nfs/dbraw/zinc/96/60/68/343966068.db2.gz	NFNOTFUILJLAQW-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
COC(=O)CNc1cnccc1C#N	135588881	343966113	/nfs/dbraw/zinc/96/61/13/343966113.db2.gz	CUNPFINGSPIZAA-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
OC[C@H](O)C#Cc1ccccc1	135696186	343966481	/nfs/dbraw/zinc/96/64/81/343966481.db2.gz	AWXOHRNROOLHRY-SNVBAGLBSA-N	0	0	162.188	0.391	10	30		ACEERN
CN(C)c1cnccc1/C(N)=N/O	135701149	343966510	/nfs/dbraw/zinc/96/65/10/343966510.db2.gz	MIBPDFISZCHBAZ-UHFFFAOYSA-N	0	0	180.211	0.242	10	30		ACEERN
COCCc1nc(C)c(C#N)c(N)n1	135631011	343966571	/nfs/dbraw/zinc/96/65/71/343966571.db2.gz	QQUIXVXVPGNJFU-UHFFFAOYSA-N	0	0	192.222	0.428	10	30		ACEERN
COCc1nc(C)c(C#N)c(N)n1	135632055	343966614	/nfs/dbraw/zinc/96/66/14/343966614.db2.gz	LUJIXCXPPIPKGU-UHFFFAOYSA-N	0	0	178.195	0.385	10	30		ACEERN
CNC(N)=CC(=O)C(F)(F)F	135701329	343966645	/nfs/dbraw/zinc/96/66/45/343966645.db2.gz	BNRIGVVLTMGTKS-DUXPYHPUSA-N	0	0	168.118	0.137	10	30		ACEERN
Cc1nc(NC2CC2)nc(N)c1C#N	135629876	343966654	/nfs/dbraw/zinc/96/66/54/343966654.db2.gz	BJWRKLYCCWQZIP-UHFFFAOYSA-N	0	0	189.222	0.813	10	30		ACEERN
CCN(C)c1cnccc1/C(N)=N/O	135701595	343966660	/nfs/dbraw/zinc/96/66/60/343966660.db2.gz	DBGMPPJZBNIPPN-UHFFFAOYSA-N	0	0	194.238	0.632	10	30		ACEERN
CCOCc1nc(C)c(C#N)c(N)n1	135630573	343966693	/nfs/dbraw/zinc/96/66/93/343966693.db2.gz	AVWTXYDIZLCGFN-UHFFFAOYSA-N	0	0	192.222	0.775	10	30		ACEERN
CSc1cnccc1/C(N)=N/O	135778131	343967410	/nfs/dbraw/zinc/96/74/10/343967410.db2.gz	OUAQDXVDEJSEHX-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
C#CC[C@@H](O)[C@H]1COC(C)(C)O1	135764405	343967468	/nfs/dbraw/zinc/96/74/68/343967468.db2.gz	RFXBECALVPGJDX-HTQZYQBOSA-N	0	0	170.208	0.522	10	30		ACEERN
C=CS(=O)(=O)c1cnccc1C#N	135793371	343968003	/nfs/dbraw/zinc/96/80/03/343968003.db2.gz	ZZPCWDDGCBWMJW-UHFFFAOYSA-N	0	0	194.215	0.870	10	30		ACEERN
CCOC(=O)C1CN(C)CCC1=O	135849138	343968990	/nfs/dbraw/zinc/96/89/90/343968990.db2.gz	UDGODBDKBUNTCY-CLFYSBASSA-N	0	0	185.223	0.697	10	30		ACEERN
CC1=CC(=O)CC[C@H]1O	135857379	343969589	/nfs/dbraw/zinc/96/95/89/343969589.db2.gz	WKQJUGGDSJNWNG-SSDOTTSWSA-N	0	0	126.155	0.657	10	30		ACEERN
C=CC[C@@H](O)CC#N	135856036	343969628	/nfs/dbraw/zinc/96/96/28/343969628.db2.gz	HERHTVNDLZUFBU-ZCFIWIBFSA-N	0	0	111.144	0.837	10	30		ACEERN
N#CC(Cl)(C#N)C#N	135857308	343969636	/nfs/dbraw/zinc/96/96/36/343969636.db2.gz	NHDXTLYNTJHHQS-UHFFFAOYSA-N	0	0	125.518	0.535	10	30		ACEERN
N#Cc1ccncc1N1CC(CO)C1	135898181	343970857	/nfs/dbraw/zinc/97/08/57/343970857.db2.gz	YDKASMFCCWMJIV-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
N#Cc1ccncc1-n1cc(N)cn1	135898217	343971236	/nfs/dbraw/zinc/97/12/36/343971236.db2.gz	MOACDFDQISUYIE-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
CC1(O)CN(c2cnccc2C#N)C1	135897951	343971260	/nfs/dbraw/zinc/97/12/60/343971260.db2.gz	BYSQJPGSEKKIGL-UHFFFAOYSA-N	0	0	189.218	0.524	10	30		ACEERN
N#Cc1ccncc1-n1ccc(N)n1	135898343	343971293	/nfs/dbraw/zinc/97/12/93/343971293.db2.gz	WRILKOWXKXEZMN-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
Cc1cc(=O)c(O)co1	136022962	343973603	/nfs/dbraw/zinc/97/36/03/343973603.db2.gz	SNHPGNFQXCZOBJ-UHFFFAOYSA-N	0	0	126.111	0.059	10	30		ACEERN
C=C[C@@H](OCOC)[C@H](C)O	136115934	343974649	/nfs/dbraw/zinc/97/46/49/343974649.db2.gz	JQWXONRMUOALJC-NKWVEPMBSA-N	0	0	146.186	0.542	10	30		ACEERN
C=CCOC(=O)C#N	136110470	343974880	/nfs/dbraw/zinc/97/48/80/343974880.db2.gz	VNUGUFKJRPDTPJ-UHFFFAOYSA-N	0	0	111.100	0.239	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NC	136161211	343976193	/nfs/dbraw/zinc/97/61/93/343976193.db2.gz	DXQSZRHSHXQTLB-ZETCQYMHSA-N	0	0	140.186	0.672	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NC	136161247	343976259	/nfs/dbraw/zinc/97/62/59/343976259.db2.gz	DXQSZRHSHXQTLB-SSDOTTSWSA-N	0	0	140.186	0.672	10	30		ACEERN
CC[C@@H]1CC[C@H](C)N1C(N)N=N	136228586	343977568	/nfs/dbraw/zinc/97/75/68/343977568.db2.gz	XKRNFUPOKRSIBG-NKWVEPMBSA-N	0	0	170.260	0.438	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NC1CC(O)C1	136269174	343978484	/nfs/dbraw/zinc/97/84/84/343978484.db2.gz	FUTVJGDNNUGTCV-KTOWXAHTSA-N	0	0	196.250	0.566	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NCC[C@@H](C)O	136263193	343978505	/nfs/dbraw/zinc/97/85/05/343978505.db2.gz	JVOOEZAZCFRQLD-PSASIEDQSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NCC[C@@H](C)O	136263150	343978599	/nfs/dbraw/zinc/97/85/99/343978599.db2.gz	JVOOEZAZCFRQLD-SCZZXKLOSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NC1CC(O)C1	136269216	343978699	/nfs/dbraw/zinc/97/86/99/343978699.db2.gz	FUTVJGDNNUGTCV-SFVIPPHHSA-N	0	0	196.250	0.566	10	30		ACEERN
C=CCN(CC=C)c1n[nH]c(N)n1	136370009	343980071	/nfs/dbraw/zinc/98/00/71/343980071.db2.gz	WDIJMXNLSBXDEW-UHFFFAOYSA-N	0	0	179.227	0.565	10	30		ACEERN
OCC#Cc1ccccc1C#CCO	136660955	343981603	/nfs/dbraw/zinc/98/16/03/343981603.db2.gz	LTDOAJDLNYSULJ-UHFFFAOYSA-N	0	0	186.210	0.374	10	30		ACEERN
CC(=O)/C=C(\C)N1CCOCC1	136751473	343981771	/nfs/dbraw/zinc/98/17/71/343981771.db2.gz	ZDACEIWIDHEAHW-BQYQJAHWSA-N	0	0	169.224	0.811	10	30		ACEERN
CC(C)(C/C=N/O)[N+](=O)[O-]	136945743	343982920	/nfs/dbraw/zinc/98/29/20/343982920.db2.gz	GSKWRHALBQVHJE-GQCTYLIASA-N	0	0	146.146	0.892	10	30		ACEERN
C=CCC[C@@H](CO)OCOC	136989373	343983289	/nfs/dbraw/zinc/98/32/89/343983289.db2.gz	ZIMQKQYTQDKYRQ-QMMMGPOBSA-N	0	0	160.213	0.934	10	30		ACEERN
C=CC(=O)c1ccnn1C	137149559	343983764	/nfs/dbraw/zinc/98/37/64/343983764.db2.gz	OMLZANOOSKNVEE-UHFFFAOYSA-N	0	0	136.154	0.789	10	30		ACEERN
CO[C@@H]1C=C(C)C(=O)C1	137263346	343984071	/nfs/dbraw/zinc/98/40/71/343984071.db2.gz	JRVNHNSCUUNPJJ-ZCFIWIBFSA-N	0	0	126.155	0.921	10	30		ACEERN
CCCCCC#C[C@H](O)CO	137211961	343984159	/nfs/dbraw/zinc/98/41/59/343984159.db2.gz	NKOPGDIKXOZSII-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
C=CC(=O)c1csnn1	137156740	343984202	/nfs/dbraw/zinc/98/42/02/343984202.db2.gz	KDOHGYVXBBKBML-UHFFFAOYSA-N	0	0	140.167	0.907	10	30		ACEERN
C/C=C/C(=O)C(=O)OCC	137209941	343984220	/nfs/dbraw/zinc/98/42/20/343984220.db2.gz	BBCPWTXHCNIPOT-HWKANZROSA-N	0	0	142.154	0.695	10	30		ACEERN
CCOC1=C/C(=C\NO)C=CC1=O	137296835	343984423	/nfs/dbraw/zinc/98/44/23/343984423.db2.gz	WGLIZZSXKDHNOU-SREVYHEPSA-N	0	0	181.191	0.908	10	30	in-vitro	ACEERN
CC(NO)=C1C=CC(=O)C=C1	137423711	343985631	/nfs/dbraw/zinc/98/56/31/343985631.db2.gz	NOGIFJNJJZFUDN-UHFFFAOYSA-N	0	0	151.165	0.934	10	30		ACEERN
N#CCN1CCCC[C@@H]1CC(N)=O	137442225	343985735	/nfs/dbraw/zinc/98/57/35/343985735.db2.gz	IDOPTOJYJZSTCT-MRVPVSSYSA-N	0	0	181.239	0.240	10	30		ACEERN
N#CCN1CCCC[C@H]1CC(N)=O	137442181	343985877	/nfs/dbraw/zinc/98/58/77/343985877.db2.gz	IDOPTOJYJZSTCT-QMMMGPOBSA-N	0	0	181.239	0.240	10	30		ACEERN
C=C[C@@H]1CCC(=O)[C@H]1C(=O)OC	137568143	343986206	/nfs/dbraw/zinc/98/62/06/343986206.db2.gz	RHSSQVDHAKRQNF-SVRRBLITSA-N	0	0	168.192	0.941	10	30		ACEERN
C=CCO[C@@H](C)C=O	137623717	343986234	/nfs/dbraw/zinc/98/62/34/343986234.db2.gz	HIZLQBFGVWJIQL-LURJTMIESA-N	0	0	114.144	0.776	10	30		ACEERN
C#CC#CC=C	137616547	343986346	/nfs/dbraw/zinc/98/63/46/343986346.db2.gz	YGUXSTHFRZRBLP-UHFFFAOYSA-N	0	0	76.098	0.809	10	30		ACEERN
C=C[C@@H]1CCC(=O)[C@@H]1C(=O)OC	137568058	343986477	/nfs/dbraw/zinc/98/64/77/343986477.db2.gz	RHSSQVDHAKRQNF-HTRCEHHLSA-N	0	0	168.192	0.941	10	30		ACEERN
CC1=[N+]([O-])C(C)(C)[C@H](C)N(O)C1=O	137793760	343986751	/nfs/dbraw/zinc/98/67/51/343986751.db2.gz	JLQQNJPYUDHNCX-LURJTMIESA-N	0	0	187.219	0.248	10	30		ACEERN
CC1=[N+]([O-])C(C)(C)[C@@H](C)N(O)C1=O	137793662	343986937	/nfs/dbraw/zinc/98/69/37/343986937.db2.gz	JLQQNJPYUDHNCX-ZCFIWIBFSA-N	0	0	187.219	0.248	10	30		ACEERN
C#CCn1ccsc1=N	137869206	343987319	/nfs/dbraw/zinc/98/73/19/343987319.db2.gz	QBOQDEKQZFSQBT-UHFFFAOYSA-N	0	0	138.195	0.662	10	30		ACEERN
O=C1CCC=C1N1CCOCC1	137961465	343987342	/nfs/dbraw/zinc/98/73/42/343987342.db2.gz	AMLGCUKKLBWTBQ-UHFFFAOYSA-N	0	0	167.208	0.565	10	30		ACEERN
CCOC(=O)C#C/C=C/C(=O)OCC	138032926	343987614	/nfs/dbraw/zinc/98/76/14/343987614.db2.gz	CUCXUPCJTQDRTN-FNORWQNLSA-N	0	0	196.202	0.672	10	30		ACEERN
O=C1CCCC=C1CO	137975050	343987639	/nfs/dbraw/zinc/98/76/39/343987639.db2.gz	QMDIIXACBPZLCK-UHFFFAOYSA-N	0	0	126.155	0.658	10	30		ACEERN
N#Cc1ccnc(F)n1	138103982	343988088	/nfs/dbraw/zinc/98/80/88/343988088.db2.gz	WMHQXDSNMCPWNQ-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
CCOC(=O)C#Cc1cncn1C	138114447	343988165	/nfs/dbraw/zinc/98/81/65/343988165.db2.gz	XNUBBXFBAJYNAG-UHFFFAOYSA-N	0	0	178.191	0.335	10	30		ACEERN
CC(=O)/N=C(\C)C(C)=O	138071014	343988180	/nfs/dbraw/zinc/98/81/80/343988180.db2.gz	SROSLIALPCZMCB-QPJJXVBHSA-N	0	0	127.143	0.583	10	30		ACEERN
CC(=O)C(C#N)=C(C)O	138171589	343988416	/nfs/dbraw/zinc/98/84/16/343988416.db2.gz	ORMIKPSLLOLDGT-UHFFFAOYSA-N	0	0	125.127	0.304	10	30		ACEERN
C/C=C/C(=O)C#N	138201222	343988604	/nfs/dbraw/zinc/98/86/04/343988604.db2.gz	QUQMVLVTMRZEML-NSCUHMNNSA-N	0	0	95.101	0.655	10	30		ACEERN
C=CC(=O)C#N	138201115	343988617	/nfs/dbraw/zinc/98/86/17/343988617.db2.gz	MJDVPXPHTLECMC-UHFFFAOYSA-N	0	0	81.074	0.265	10	30		ACEERN
CC1=CC(=O)[C@H](O)CC1	138163238	343988682	/nfs/dbraw/zinc/98/86/82/343988682.db2.gz	XMUMCUPQYQSARY-ZCFIWIBFSA-N	0	0	126.155	0.657	10	30		ACEERN
C#CC(C)(C)N(C)C(C)=O	138436220	343988925	/nfs/dbraw/zinc/98/89/25/343988925.db2.gz	DTYXVQYEIFLWJK-UHFFFAOYSA-N	0	0	139.198	0.877	10	30		ACEERN
N/C(CNc1cccs1)=N\O	138572999	343989209	/nfs/dbraw/zinc/98/92/09/343989209.db2.gz	RNTWNKNSDGMASY-UHFFFAOYSA-N	0	0	171.225	0.906	10	30		ACEERN
N#CC(C=O)c1cnccn1	138521387	343989465	/nfs/dbraw/zinc/98/94/65/343989465.db2.gz	FJSGHQFVFIEEEM-ZCFIWIBFSA-N	0	0	147.137	0.283	10	30		ACEERN
N#CC(C=O)c1cnccn1	138521494	343989488	/nfs/dbraw/zinc/98/94/88/343989488.db2.gz	FJSGHQFVFIEEEM-LURJTMIESA-N	0	0	147.137	0.283	10	30		ACEERN
CCCn1nc(N)c(C#N)c1N	138540975	343989505	/nfs/dbraw/zinc/98/95/05/343989505.db2.gz	XGPWUTSTTRAXKZ-UHFFFAOYSA-N	0	0	165.200	0.329	10	30		ACEERN
C=C(C)C[C@@H]1O[C@H]1CO	138791378	343990416	/nfs/dbraw/zinc/99/04/16/343990416.db2.gz	ZDEHNTHRFSDOSO-BQBZGAKWSA-N	0	0	128.171	0.712	10	30		ACEERN
O=C[C@@H]1C[C@H]1C=O	138792508	343990466	/nfs/dbraw/zinc/99/04/66/343990466.db2.gz	GWFLUFSOUNEMFG-WHFBIAKZSA-N	0	0	98.101	0.020	10	30		ACEERN
O=C[C@H]1C[C@H]1C=O	138792401	343990478	/nfs/dbraw/zinc/99/04/78/343990478.db2.gz	GWFLUFSOUNEMFG-SYDPRGILSA-N	0	0	98.101	0.020	10	30		ACEERN
[NH3+]CC#Cc1ccc([N+](=O)[O-])cc1	138853230	343990855	/nfs/dbraw/zinc/99/08/55/343990855.db2.gz	ANUZQOQFFWENHS-UHFFFAOYSA-N	0	0	176.175	0.905	10	30		ACEERN
C[C@@H](O)CC#CC#CC[C@@H](C)O	138880224	343990868	/nfs/dbraw/zinc/99/08/68/343990868.db2.gz	UYXWWHBGXDHVNP-NXEZZACHSA-N	0	0	166.220	0.535	10	30		ACEERN
C[C@H](O)CC#CC#CC[C@H](C)O	138880323	343990872	/nfs/dbraw/zinc/99/08/72/343990872.db2.gz	UYXWWHBGXDHVNP-UWVGGRQHSA-N	0	0	166.220	0.535	10	30		ACEERN
C=CC[C@@H](O)CC(=O)OCC	138880957	343990921	/nfs/dbraw/zinc/99/09/21/343990921.db2.gz	HVZFRJPJLVEOHC-SSDOTTSWSA-N	0	0	158.197	0.877	10	30		ACEERN
C[C@@H]1COC[C@H]1C=O	138999894	343991908	/nfs/dbraw/zinc/99/19/08/343991908.db2.gz	SJTJRMDIMFUMTM-PHDIDXHHSA-N	0	0	114.144	0.468	10	30		ACEERN
C[C@H]1C[C@@H](C=O)CO1	139013633	343991919	/nfs/dbraw/zinc/99/19/19/343991919.db2.gz	AOLORHYBQLFMBT-WDSKDSINSA-N	0	0	114.144	0.610	10	30		ACEERN
C[C@H]1C[C@H](C=O)CO1	139013416	343992007	/nfs/dbraw/zinc/99/20/07/343992007.db2.gz	AOLORHYBQLFMBT-NTSWFWBYSA-N	0	0	114.144	0.610	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)CO1	139013542	343992011	/nfs/dbraw/zinc/99/20/11/343992011.db2.gz	AOLORHYBQLFMBT-RITPCOANSA-N	0	0	114.144	0.610	10	30		ACEERN
C[C@@H]1COC[C@@H]1C=O	138999719	343992044	/nfs/dbraw/zinc/99/20/44/343992044.db2.gz	SJTJRMDIMFUMTM-RITPCOANSA-N	0	0	114.144	0.468	10	30		ACEERN
C[C@@H]1OC[C@H](C=O)[C@H]1C	139006343	343992079	/nfs/dbraw/zinc/99/20/79/343992079.db2.gz	NYFHIPVJXMPFQV-ACZMJKKPSA-N	0	0	128.171	0.856	10	30		ACEERN
C[C@H]1COC[C@@H]1C=O	138999815	343992156	/nfs/dbraw/zinc/99/21/56/343992156.db2.gz	SJTJRMDIMFUMTM-WDSKDSINSA-N	0	0	114.144	0.468	10	30		ACEERN
C[C@@H]1OC[C@H](C=O)[C@@H]1C	139006232	343992295	/nfs/dbraw/zinc/99/22/95/343992295.db2.gz	NYFHIPVJXMPFQV-VQVTYTSYSA-N	0	0	128.171	0.856	10	30		ACEERN
C[C@H]1COC[C@H]1C=O	138999998	343992341	/nfs/dbraw/zinc/99/23/41/343992341.db2.gz	SJTJRMDIMFUMTM-NTSWFWBYSA-N	0	0	114.144	0.468	10	30		ACEERN
C[C@@H]1C[C@H](C=O)CO1	139013292	343992357	/nfs/dbraw/zinc/99/23/57/343992357.db2.gz	AOLORHYBQLFMBT-PHDIDXHHSA-N	0	0	114.144	0.610	10	30		ACEERN
CCC(=O)C=C(C)N	139071114	343992446	/nfs/dbraw/zinc/99/24/46/343992446.db2.gz	CAVGDVLMRCBPRF-SNAWJCMRSA-N	0	0	113.160	0.828	10	30		ACEERN
CC(C)(O)C#Cc1ncccn1	139041387	343992582	/nfs/dbraw/zinc/99/25/82/343992582.db2.gz	KZJZYNRRVCVRJD-UHFFFAOYSA-N	0	0	162.192	0.599	10	30		ACEERN
NC(=S)N/N=C/c1nccs1	139120028	343993187	/nfs/dbraw/zinc/99/31/87/343993187.db2.gz	KUFKBZLHUSIAGU-FPYGCLRLSA-N	0	0	186.265	0.310	10	30		ACEERN
CC(C)N1C=CC(=O)CS1(=O)=O	139362687	343994515	/nfs/dbraw/zinc/99/45/15/343994515.db2.gz	IAORYUUFXZPIAV-UHFFFAOYSA-N	0	0	189.236	0.123	10	30		ACEERN
CCOC(=O)C#C[C@H](O)CC(C)C	139543152	343995243	/nfs/dbraw/zinc/99/52/43/343995243.db2.gz	FZWFTYZQVOACQO-VIFPVBQESA-N	0	0	184.235	0.960	10	30		ACEERN
N/N=C/c1ccc(O)c(O)c1	139580806	343995234	/nfs/dbraw/zinc/99/52/34/343995234.db2.gz	ONOLVWJNRBVBOB-RUDMXATFSA-N	0	0	152.153	0.390	10	30		ACEERN
CCOC(=O)C#C[C@@H](O)CC(C)C	139543288	343995362	/nfs/dbraw/zinc/99/53/62/343995362.db2.gz	FZWFTYZQVOACQO-SECBINFHSA-N	0	0	184.235	0.960	10	30		ACEERN
C/C(=N/N)c1ccc[nH]1	139541215	343995370	/nfs/dbraw/zinc/99/53/70/343995370.db2.gz	LQDMAUSSCRSKRB-UITAMQMPSA-N	0	0	123.159	0.697	10	30		ACEERN
C[C@@H](O)CCC1(O)C=CC(=O)C=C1	139706791	343995855	/nfs/dbraw/zinc/99/58/55/343995855.db2.gz	GRQXMDQZHKPLRR-MRVPVSSYSA-N	0	0	182.219	0.574	10	30		ACEERN
O=C(NO)c1cncs1	139712629	343995956	/nfs/dbraw/zinc/99/59/56/343995956.db2.gz	DJSTVAGEAPNZAE-UHFFFAOYSA-N	0	0	144.155	0.262	10	30		ACEERN
C=CC[C@H](O)C1(O)CC1	139811897	343996232	/nfs/dbraw/zinc/99/62/32/343996232.db2.gz	NTOVLIAJPHQMCS-LURJTMIESA-N	0	0	128.171	0.448	10	30		ACEERN
COC(=O)[C@H](C=O)C1CC1	139828155	343996346	/nfs/dbraw/zinc/99/63/46/343996346.db2.gz	JGNGDWDHTUVQIJ-ZCFIWIBFSA-N	0	0	142.154	0.385	10	30		ACEERN
COC(=O)c1cnc(N)c(C#N)c1	139794186	343996348	/nfs/dbraw/zinc/99/63/48/343996348.db2.gz	QLNFTTYJNDCOEP-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
CN(C)c1ccccc1C(=O)NO	139913550	343996889	/nfs/dbraw/zinc/99/68/89/343996889.db2.gz	BILLDPRNKGEVNI-UHFFFAOYSA-N	0	0	180.207	0.872	10	30		ACEERN
CC[C@@H](C#N)NN(C)C	139993080	343997353	/nfs/dbraw/zinc/99/73/53/343997353.db2.gz	BEGHIMHGMGDLIY-LURJTMIESA-N	0	0	127.191	0.355	10	30		ACEERN
CC[C@H](C#N)NN(C)C	139993231	343997492	/nfs/dbraw/zinc/99/74/92/343997492.db2.gz	BEGHIMHGMGDLIY-ZCFIWIBFSA-N	0	0	127.191	0.355	10	30		ACEERN
N#CC1C2C3OC3C3C(C#N)C3C12	140055204	343997811	/nfs/dbraw/zinc/99/78/11/343997811.db2.gz	YQHFRSUFZZTTSR-YTAQVTJYSA-N	0	0	172.187	0.539	10	30		ACEERN
C[C@H]1COC[C@H](C)N1CC=O	140034489	343997924	/nfs/dbraw/zinc/99/79/24/343997924.db2.gz	IMGZORUEZWBXHG-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1COC[C@@H](C)N1CC=O	140034340	343997927	/nfs/dbraw/zinc/99/79/27/343997927.db2.gz	IMGZORUEZWBXHG-OCAPTIKFSA-N	0	0	157.213	0.295	10	30		ACEERN
CCCC(=NCC(=O)OC)NC#N	140057764	343997984	/nfs/dbraw/zinc/99/79/84/343997984.db2.gz	CFZYSFFEBWYXTB-UHFFFAOYSA-N	0	0	183.211	0.429	10	30		ACEERN
C[C@@H]1COC[C@@H](C)N1CC=O	140034202	343997990	/nfs/dbraw/zinc/99/79/90/343997990.db2.gz	IMGZORUEZWBXHG-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
N#C[C@@H]1[C@H]2[C@@H]3O[C@@H]3[C@H]3[C@H](C#N)[C@H]3[C@@H]12	140055060	343997998	/nfs/dbraw/zinc/99/79/98/343997998.db2.gz	YQHFRSUFZZTTSR-DIFVBRHUSA-N	0	0	172.187	0.539	10	30		ACEERN
CCOC(=O)C1=CCCC1=O	140184242	343998525	/nfs/dbraw/zinc/99/85/25/343998525.db2.gz	YBEUXWGGKSZODV-UHFFFAOYSA-N	0	0	154.165	0.839	10	30		ACEERN
C=C(C)CC1(S(N)(=O)=O)CC1	140334387	343999556	/nfs/dbraw/zinc/99/95/56/343999556.db2.gz	QVYBBODHBZUNLW-UHFFFAOYSA-N	0	0	175.253	0.774	10	30		ACEERN
COc1ncc(C=O)cc1C#N	140414002	344000150	/nfs/dbraw/zinc/00/01/50/344000150.db2.gz	VVVVCIGLVGRSAJ-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
N#Cc1cc(C[NH3+])co1	140474986	344000428	/nfs/dbraw/zinc/00/04/28/344000428.db2.gz	JFMZCTUWJNFYPL-UHFFFAOYSA-N	0	0	122.127	0.610	10	30		ACEERN
C=C[C@@H](O)c1cnccn1	140506903	344000433	/nfs/dbraw/zinc/00/04/33/344000433.db2.gz	HTORQBLUCVCZGY-SSDOTTSWSA-N	0	0	136.154	0.696	10	30		ACEERN
C=C[C@H](O)c1cnccn1	140506727	344000566	/nfs/dbraw/zinc/00/05/66/344000566.db2.gz	HTORQBLUCVCZGY-ZETCQYMHSA-N	0	0	136.154	0.696	10	30		ACEERN
CCOC(=O)/C=N/CC(=O)OCC	140486968	344000623	/nfs/dbraw/zinc/00/06/23/344000623.db2.gz	IUQWYPJOBDBSIH-WEVVVXLNSA-N	0	0	187.195	0.183	10	30		ACEERN
N#C[C@@]1(N)C[C@H]2C=C[C@@H]1C2	140610591	344001029	/nfs/dbraw/zinc/00/10/29/344001029.db2.gz	WBMPOETZDIKABD-RNJXMRFFSA-N	0	0	134.182	0.803	10	30		ACEERN
N#C[C@]1(N)C[C@H]2C=C[C@@H]1C2	140610950	344001270	/nfs/dbraw/zinc/00/12/70/344001270.db2.gz	WBMPOETZDIKABD-XLPZGREQSA-N	0	0	134.182	0.803	10	30		ACEERN
C#C[C@@H](NC1=NCCO1)C1CC1	140707408	344001498	/nfs/dbraw/zinc/00/14/98/344001498.db2.gz	QIHMTZGQKYHVJH-MRVPVSSYSA-N	0	0	164.208	0.374	10	30		ACEERN
C#C[C@H](NC1=NCCO1)C1CC1	140707229	344001748	/nfs/dbraw/zinc/00/17/48/344001748.db2.gz	QIHMTZGQKYHVJH-QMMMGPOBSA-N	0	0	164.208	0.374	10	30		ACEERN
C#CCN1CCCN(C)C1=O	140843596	344001976	/nfs/dbraw/zinc/00/19/76/344001976.db2.gz	QSBJEGMVHLQZBB-UHFFFAOYSA-N	0	0	152.197	0.377	10	30		ACEERN
N#Cc1c(C(F)(F)F)nc[nH]c1=O	140791535	344002189	/nfs/dbraw/zinc/00/21/89/344002189.db2.gz	FLCONVSHLGWZAY-UHFFFAOYSA-N	0	0	189.096	0.660	10	30		ACEERN
N#Cc1nn(-c2ccccc2)nc1N	141288622	344004778	/nfs/dbraw/zinc/00/47/78/344004778.db2.gz	UGKNHRMZCAAQOG-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C#CC[C@H](O)[C@@H](O)CC	141526162	344006240	/nfs/dbraw/zinc/00/62/40/344006240.db2.gz	FQOUDOZTYMQASP-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
COC(=O)c1ccc(C#N)c(OC)n1	141621086	344006877	/nfs/dbraw/zinc/00/68/77/344006877.db2.gz	AQGAHULDJSYQTR-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
CS(=O)(=O)Nc1ccc(C#N)nc1	141819112	344008191	/nfs/dbraw/zinc/00/81/91/344008191.db2.gz	ACCSXRXZMLFNEY-UHFFFAOYSA-N	0	0	197.219	0.325	10	30		ACEERN
N#Cc1ccc(OCCON)c(N)c1	141900867	344008857	/nfs/dbraw/zinc/00/88/57/344008857.db2.gz	VWBGLXZWGDKMJI-UHFFFAOYSA-N	0	0	193.206	0.410	10	30		ACEERN
C#Cc1cccnc1S(C)(=O)=O	141951821	344009128	/nfs/dbraw/zinc/00/91/28/344009128.db2.gz	DUZWADZFELINKF-UHFFFAOYSA-N	0	0	181.216	0.466	10	30		ACEERN
N#Cc1nc(C#N)nc(C(F)(F)F)n1	141954865	344009151	/nfs/dbraw/zinc/00/91/51/344009151.db2.gz	BRAOIHMSJADWGL-UHFFFAOYSA-N	0	0	199.095	0.634	10	30		ACEERN
COC(=O)c1cc(C#N)nc(C)n1	141969928	344009223	/nfs/dbraw/zinc/00/92/23/344009223.db2.gz	RRZQSHMWJHNJNQ-UHFFFAOYSA-N	0	0	177.163	0.443	10	30		ACEERN
CO/N=C/c1cc[nH]n1	141962351	344009426	/nfs/dbraw/zinc/00/94/26/344009426.db2.gz	YLXPAKBSZURNPK-QPJJXVBHSA-N	0	0	125.131	0.390	10	30		ACEERN
O/N=C1/CC/C(=N\O)C1	142046418	344009915	/nfs/dbraw/zinc/00/99/15/344009915.db2.gz	ULQLUTDYYGLRGM-XGXWUAJZSA-N	0	0	128.131	0.831	10	30		ACEERN
CCC/N=C1/NC(=O)CS1	142142241	344010416	/nfs/dbraw/zinc/01/04/16/344010416.db2.gz	OXSIIJQQSPTMQW-UHFFFAOYSA-N	0	0	158.226	0.615	10	30		ACEERN
N#C[C@@H](N)c1cncs1	142232096	344010771	/nfs/dbraw/zinc/01/07/71/344010771.db2.gz	TUYNPPHZDWZAKW-SCSAIBSYSA-N	0	0	139.183	0.666	10	30		ACEERN
N#C[C@H](N)c1cncs1	142232308	344010976	/nfs/dbraw/zinc/01/09/76/344010976.db2.gz	TUYNPPHZDWZAKW-BYPYZUCNSA-N	0	0	139.183	0.666	10	30		ACEERN
N#C[C@@H](N)c1nccs1	142243482	344011221	/nfs/dbraw/zinc/01/12/21/344011221.db2.gz	AMBSMQQXYCRUSJ-SCSAIBSYSA-N	0	0	139.183	0.666	10	30		ACEERN
N#C[C@H](N)c1nccs1	142243673	344011514	/nfs/dbraw/zinc/01/15/14/344011514.db2.gz	AMBSMQQXYCRUSJ-BYPYZUCNSA-N	0	0	139.183	0.666	10	30		ACEERN
C#CC(=O)NCC(C)(C)C	142364030	344011906	/nfs/dbraw/zinc/01/19/06/344011906.db2.gz	DHVUHAYJEJFPHC-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
CNN=C(N)c1cccc(C)n1	142417247	344012681	/nfs/dbraw/zinc/01/26/81/344012681.db2.gz	SRSYAEYWYOTQCB-UHFFFAOYSA-N	0	0	164.212	0.230	10	30		ACEERN
C=CCn1cc(C(N)=O)cn1	142527317	344012965	/nfs/dbraw/zinc/01/29/65/344012965.db2.gz	BYWMHBUUULXWKK-UHFFFAOYSA-N	0	0	151.169	0.168	10	30		ACEERN
CC#C[C@](C)(O)[C@H](O)CC	142486505	344013043	/nfs/dbraw/zinc/01/30/43/344013043.db2.gz	HOMFMTUEWBGOLK-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
O=S(=O)(CCS)C(F)(F)F	142621987	344013314	/nfs/dbraw/zinc/01/33/14/344013314.db2.gz	PTZMFKVDSYKXGW-UHFFFAOYSA-N	0	0	194.199	0.851	10	30		ACEERN
Cc1nccnc1CC=O	142567653	344013389	/nfs/dbraw/zinc/01/33/89/344013389.db2.gz	WQGQGQAIHDUSEY-UHFFFAOYSA-N	0	0	136.154	0.526	10	30		ACEERN
C#CCCC[C@@H]1CCC(=O)NC1=O	142703899	344013952	/nfs/dbraw/zinc/01/39/52/344013952.db2.gz	AHLDDANZVNABRE-MRVPVSSYSA-N	0	0	179.219	0.843	10	30		ACEERN
C=C(C)CON1CC[NH2+]CC1	142702808	344014020	/nfs/dbraw/zinc/01/40/20/344014020.db2.gz	CBPUKGGTKHVRDT-UHFFFAOYSA-N	0	0	156.229	0.399	10	30		ACEERN
CC[C@](C)(O)C[C@H]1CO1	142720930	344014273	/nfs/dbraw/zinc/01/42/73/344014273.db2.gz	PYGWEZQHFHIGFP-BQBZGAKWSA-N	0	0	130.187	0.936	10	30		ACEERN
C#CCNC(=O)c1ccnc(C)c1	142731139	344014314	/nfs/dbraw/zinc/01/43/14/344014314.db2.gz	DSTJUFFLJURSKB-UHFFFAOYSA-N	0	0	174.203	0.753	10	30		ACEERN
CC[C@](C)(O)C[C@@H]1CO1	142720535	344014317	/nfs/dbraw/zinc/01/43/17/344014317.db2.gz	PYGWEZQHFHIGFP-RQJHMYQMSA-N	0	0	130.187	0.936	10	30		ACEERN
CC[C@@](C)(O)C[C@@H]1CO1	142720358	344014379	/nfs/dbraw/zinc/01/43/79/344014379.db2.gz	PYGWEZQHFHIGFP-RNFRBKRXSA-N	0	0	130.187	0.936	10	30		ACEERN
CC[C@@](C)(O)C[C@H]1CO1	142720738	344014456	/nfs/dbraw/zinc/01/44/56/344014456.db2.gz	PYGWEZQHFHIGFP-NKWVEPMBSA-N	0	0	130.187	0.936	10	30		ACEERN
C#CCCC[C@H]1CCC(=O)NC1=O	142704089	344014465	/nfs/dbraw/zinc/01/44/65/344014465.db2.gz	AHLDDANZVNABRE-QMMMGPOBSA-N	0	0	179.219	0.843	10	30		ACEERN
C=C[C@H]1CO[C@H](COC)CO1	142722429	344014471	/nfs/dbraw/zinc/01/44/71/344014471.db2.gz	OUWUNKSLRNBGDP-JGVFFNPUSA-N	0	0	158.197	0.603	10	30		ACEERN
CC(=O)N1CCC[C@@H]1CC#N	142767067	344014916	/nfs/dbraw/zinc/01/49/16/344014916.db2.gz	RQTTZJRWHBWKMS-MRVPVSSYSA-N	0	0	152.197	0.911	10	30		ACEERN
C#CCCCC(=O)NCCS	142934146	344015644	/nfs/dbraw/zinc/01/56/44/344015644.db2.gz	BVBYTWPAEPRZOS-UHFFFAOYSA-N	0	0	171.265	0.836	10	30		ACEERN
O=C1/C(=N\O)CC/C1=N\O	142945030	344015687	/nfs/dbraw/zinc/01/56/87/344015687.db2.gz	HELXNKLADADCQF-UCZKPGLMSA-N	0	0	142.114	0.010	10	30		ACEERN
N/N=C/c1ncccc1O	143011431	344016099	/nfs/dbraw/zinc/01/60/99/344016099.db2.gz	UYEZRPUWZTZOQA-RUDMXATFSA-N	0	0	137.142	0.080	10	30		ACEERN
C=C(C)CNC#N	143018464	344016361	/nfs/dbraw/zinc/01/63/61/344016361.db2.gz	SAOXKXWQYCZKFZ-UHFFFAOYSA-N	0	0	96.133	0.633	10	30		ACEERN
CC(=O)OCC#CC#CCOC(C)=O	143187676	344017281	/nfs/dbraw/zinc/01/72/81/344017281.db2.gz	ZGRFQTAAHBYBSQ-UHFFFAOYSA-N	0	0	194.186	0.119	10	30		ACEERN
COC(C)(C)C/C(N)=N/O	143223073	344017872	/nfs/dbraw/zinc/01/78/72/344017872.db2.gz	NOQZTHQCPOERNG-UHFFFAOYSA-N	0	0	146.190	0.548	10	30		ACEERN
N#Cc1cc(F)cc(C(N)=O)c1	143264872	344017874	/nfs/dbraw/zinc/01/78/74/344017874.db2.gz	QNPMWTXQQSWIHE-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
CCOC(=O)C/C(=C/N(C)C)C(C)=O	143256578	344018031	/nfs/dbraw/zinc/01/80/31/344018031.db2.gz	OHIPIFARNFRYCB-CLFYSBASSA-N	0	0	199.250	0.974	10	30		ACEERN
C=CCn1cc(C)[nH]c1=O	143450108	344019227	/nfs/dbraw/zinc/01/92/27/344019227.db2.gz	VTCUBNWTKBFDMH-UHFFFAOYSA-N	0	0	138.170	0.671	10	30		ACEERN
Cc1cnn(C)c1CC#N	143448438	344019400	/nfs/dbraw/zinc/01/94/00/344019400.db2.gz	XIVWVNGSCFTFHP-UHFFFAOYSA-N	0	0	135.170	0.795	10	30		ACEERN
CC#CCNC(=O)CC	143455837	344019514	/nfs/dbraw/zinc/01/95/14/344019514.db2.gz	IVYDRDHUTLYVTB-UHFFFAOYSA-N	0	0	125.171	0.536	10	30		ACEERN
COCC[C@@H](C=O)C(=O)OC	143530876	344019853	/nfs/dbraw/zinc/01/98/53/344019853.db2.gz	UIAIBFLHGLCCCC-LURJTMIESA-N	0	0	160.169	0.011	10	30		ACEERN
COCC[C@H](C=O)C(=O)OC	143531062	344020050	/nfs/dbraw/zinc/02/00/50/344020050.db2.gz	UIAIBFLHGLCCCC-ZCFIWIBFSA-N	0	0	160.169	0.011	10	30		ACEERN
O=CCOCC=C1CC1	143663601	344020798	/nfs/dbraw/zinc/02/07/98/344020798.db2.gz	IFRZFVRYGBFKDP-UHFFFAOYSA-N	0	0	126.155	0.922	10	30		ACEERN
C=CCN1C(=O)N[C@@H](C)C1=O	143648951	344020802	/nfs/dbraw/zinc/02/08/02/344020802.db2.gz	PEXZDRCZJDRFJC-YFKPBYRVSA-N	0	0	154.169	0.113	10	30		ACEERN
C=CCNC(C)=C1C(=O)COC1=O	143631941	344021041	/nfs/dbraw/zinc/02/10/41/344021041.db2.gz	AZNUCEMCPWZORC-SOFGYWHQSA-N	0	0	181.191	0.162	10	30		ACEERN
C[C@@H]1CCN(CC=O)C(=O)C1	143727112	344021450	/nfs/dbraw/zinc/02/14/50/344021450.db2.gz	YVPISNZGYSWRDT-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@H]1CCN(CC=O)C(=O)C1	143727313	344021479	/nfs/dbraw/zinc/02/14/79/344021479.db2.gz	YVPISNZGYSWRDT-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
C=C(CF)C(=O)OC	143777849	344021962	/nfs/dbraw/zinc/02/19/62/344021962.db2.gz	PLSKNODLIOHGLK-UHFFFAOYSA-N	0	0	118.107	0.685	10	30		ACEERN
C#C[C@H](C)N=C(NC#N)SC	143803622	344021992	/nfs/dbraw/zinc/02/19/92/344021992.db2.gz	GWIZVIJRZWIPIK-LURJTMIESA-N	0	0	167.237	0.798	10	30		ACEERN
C#C[C@@H](C)N=C(NC#N)SC	143803828	344022154	/nfs/dbraw/zinc/02/21/54/344022154.db2.gz	GWIZVIJRZWIPIK-ZCFIWIBFSA-N	0	0	167.237	0.798	10	30		ACEERN
CO/N=C/c1ccc[nH]1	143902348	344022807	/nfs/dbraw/zinc/02/28/07/344022807.db2.gz	NNFULWHMOSXTKT-VMPITWQZSA-N	0	0	124.143	0.995	10	30		ACEERN
C(=NN=Cc1c[nH]cn1)c1c[nH]cn1	143984318	344023255	/nfs/dbraw/zinc/02/32/55/344023255.db2.gz	JFLHUGVGGWZXSR-NPJRDEIVSA-N	0	0	188.194	0.586	10	30		ACEERN
CCOC(=O)C1=C(O)COCC1	144010644	344023372	/nfs/dbraw/zinc/02/33/72/344023372.db2.gz	GSODXCYNOCUDEO-SOFGYWHQSA-N	0	0	172.180	0.782	10	30		ACEERN
N#CCN1CCC(OCCCO)CC1	144021771	344024053	/nfs/dbraw/zinc/02/40/53/344024053.db2.gz	ROZCYEXAPNLGJW-UHFFFAOYSA-N	0	0	198.266	0.373	10	30		ACEERN
O=CCC1(O)CCC1	144070227	344024083	/nfs/dbraw/zinc/02/40/83/344024083.db2.gz	QQBDNELUGBHJQP-UHFFFAOYSA-N	0	0	114.144	0.490	10	30		ACEERN
C[C@H](O)[C@@H]1O[C@H]1C	144077418	344024212	/nfs/dbraw/zinc/02/42/12/344024212.db2.gz	FHIKGRJBSRFOJT-YUPRTTJUSA-N	0	0	102.133	0.155	10	30		ACEERN
CCOCC#CCO	144088125	344024532	/nfs/dbraw/zinc/02/45/32/344024532.db2.gz	PWZYOFDZTNCAHK-UHFFFAOYSA-N	0	0	114.144	0.019	10	30		ACEERN
N/C(Cc1ccoc1)=N\O	144179258	344025013	/nfs/dbraw/zinc/02/50/13/344025013.db2.gz	TYQQBGUUHQXJPZ-UHFFFAOYSA-N	0	0	140.142	0.569	10	30		ACEERN
COc1cccnc1C#CCO	144274638	344025692	/nfs/dbraw/zinc/02/56/92/344025692.db2.gz	QUNRLZWWIJPYBI-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
O=C(/C=C/c1ccc(O)cc1)NO	144343159	344026280	/nfs/dbraw/zinc/02/62/80/344026280.db2.gz	LXLQKPXQWGAAIQ-ZZXKWVIFSA-N	0	0	179.175	0.911	10	30		ACEERN
COC(=O)[C@@H](C=O)Cc1cccnc1	144405207	344026606	/nfs/dbraw/zinc/02/66/06/344026606.db2.gz	PZQUFVGWJHJWNZ-SECBINFHSA-N	0	0	193.202	0.612	10	30		ACEERN
COC(=O)[C@H](C=O)Cc1cccnc1	144405008	344026715	/nfs/dbraw/zinc/02/67/15/344026715.db2.gz	PZQUFVGWJHJWNZ-VIFPVBQESA-N	0	0	193.202	0.612	10	30		ACEERN
Cc1cc(CC=O)nn1C	144447786	344026982	/nfs/dbraw/zinc/02/69/82/344026982.db2.gz	ZGAOZEDNCBOELA-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
N#Cc1ccc(C[C@H](O)CO)cc1F	144462866	344027078	/nfs/dbraw/zinc/02/70/78/344027078.db2.gz	QTMISMQUUXBAOA-VIFPVBQESA-N	0	0	195.193	0.593	10	30		ACEERN
N#Cc1ccc(C[C@@H](O)CO)cc1F	144463079	344027262	/nfs/dbraw/zinc/02/72/62/344027262.db2.gz	QTMISMQUUXBAOA-SECBINFHSA-N	0	0	195.193	0.593	10	30		ACEERN
CC(=O)C#CC1CC1	144507069	344027454	/nfs/dbraw/zinc/02/74/54/344027454.db2.gz	BFNWGEBEOCYOEI-UHFFFAOYSA-N	0	0	108.140	0.989	10	30		ACEERN
C=CCO[C@H](C)C=O	144589541	344028063	/nfs/dbraw/zinc/02/80/63/344028063.db2.gz	HIZLQBFGVWJIQL-ZCFIWIBFSA-N	0	0	114.144	0.776	10	30		ACEERN
CCC1=CCC(=O)C1=O	144609273	344028099	/nfs/dbraw/zinc/02/80/99/344028099.db2.gz	VCTJARROZLMWSZ-UHFFFAOYSA-N	0	0	124.139	0.865	10	30		ACEERN
CCC(=O)/C(C)=N/OC	144578578	344028147	/nfs/dbraw/zinc/02/81/47/344028147.db2.gz	PLVPHPBUUXBLRX-FNORWQNLSA-N	0	0	129.159	0.988	10	30		ACEERN
O=C[C@H](O)CC1CC1	144667509	344028435	/nfs/dbraw/zinc/02/84/35/344028435.db2.gz	NJCVZHDWYWUMLY-ZCFIWIBFSA-N	0	0	114.144	0.346	10	30		ACEERN
Cc1cncc(CC=O)n1	144702849	344028945	/nfs/dbraw/zinc/02/89/45/344028945.db2.gz	BCMREULHHUTAQE-UHFFFAOYSA-N	0	0	136.154	0.526	10	30		ACEERN
C#C[C@H]1CCCN(C(C)=O)C1	144700287	344028975	/nfs/dbraw/zinc/02/89/75/344028975.db2.gz	XYIWOMGBQOHSGX-VIFPVBQESA-N	0	0	151.209	0.878	10	30		ACEERN
CC(=O)NC1(C#N)CC1	144733806	344029022	/nfs/dbraw/zinc/02/90/22/344029022.db2.gz	POKOLQAORAVKHV-UHFFFAOYSA-N	0	0	124.143	0.179	10	30		ACEERN
C#C[C@@H]1CCCN(C(C)=O)C1	144700539	344029164	/nfs/dbraw/zinc/02/91/64/344029164.db2.gz	XYIWOMGBQOHSGX-SECBINFHSA-N	0	0	151.209	0.878	10	30		ACEERN
CC(=O)OC[C@@H]1C[C@H]1C=O	144783347	344029238	/nfs/dbraw/zinc/02/92/38/344029238.db2.gz	NETVGNKAFWGXPK-BQBZGAKWSA-N	0	0	142.154	0.385	10	30		ACEERN
O=CC[C@H]1C[NH+]2CCC1CC2	144791367	344029248	/nfs/dbraw/zinc/02/92/48/344029248.db2.gz	XCDDECCKYFDTKT-VIFPVBQESA-N	0	0	153.225	0.917	10	30		ACEERN
O=C[C@H]1CC=CC[C@@H]1C=O	144819903	344029262	/nfs/dbraw/zinc/02/92/62/344029262.db2.gz	DEWQMELZFBTDRD-HTQZYQBOSA-N	0	0	138.166	0.967	10	30		ACEERN
N#Cc1cc(F)c(N)cc1N	144757968	344029370	/nfs/dbraw/zinc/02/93/70/344029370.db2.gz	APXCXAOSODNVOO-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
O=C[C@H]1CC=CC[C@H]1C=O	144819700	344029477	/nfs/dbraw/zinc/02/94/77/344029477.db2.gz	DEWQMELZFBTDRD-OCAPTIKFSA-N	0	0	138.166	0.967	10	30		ACEERN
O=C[C@@H]1CC=CC[C@H]1C=O	144820107	344029501	/nfs/dbraw/zinc/02/95/01/344029501.db2.gz	DEWQMELZFBTDRD-YUMQZZPRSA-N	0	0	138.166	0.967	10	30		ACEERN
O=CC[C@@H]1C[NH+]2CCC1CC2	144791177	344029514	/nfs/dbraw/zinc/02/95/14/344029514.db2.gz	XCDDECCKYFDTKT-SECBINFHSA-N	0	0	153.225	0.917	10	30		ACEERN
C=C=CC(=O)[C@@H]1COC(C)(C)O1	144859754	344029809	/nfs/dbraw/zinc/02/98/09/344029809.db2.gz	YITWERLGGCOODL-QMMMGPOBSA-N	0	0	168.192	0.730	10	30		ACEERN
C#Cc1cc(C)c(N)cn1	145017676	344030644	/nfs/dbraw/zinc/03/06/44/344030644.db2.gz	JKHZEFLBVJOMKM-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
N#CCS(=O)(=O)c1cccnc1	145033355	344030737	/nfs/dbraw/zinc/03/07/37/344030737.db2.gz	UXHXCOFSTMIBKC-UHFFFAOYSA-N	0	0	182.204	0.379	10	30		ACEERN
N#CCNc1ncccn1	145022783	344030859	/nfs/dbraw/zinc/03/08/59/344030859.db2.gz	MBYBBEBWLHFGGZ-UHFFFAOYSA-N	0	0	134.142	0.412	10	30		ACEERN
C#CC(=O)c1cncnc1	145135307	344031267	/nfs/dbraw/zinc/03/12/67/344031267.db2.gz	PLHXNNUVFXBGBJ-UHFFFAOYSA-N	0	0	132.122	0.293	10	30		ACEERN
CCNC(N=N)NCc1ccccc1	145149519	344031292	/nfs/dbraw/zinc/03/12/92/344031292.db2.gz	AXCHZZANRJWVDF-UHFFFAOYSA-N	0	0	192.266	0.615	10	30		ACEERN
C=CCN(CC=C)C(=O)CC(N)=O	145244748	344031865	/nfs/dbraw/zinc/03/18/65/344031865.db2.gz	JFGGWCFMLCSXMH-UHFFFAOYSA-N	0	0	182.223	0.062	10	30		ACEERN
COc1ccc(C#N)c(C(N)=O)c1	145439680	344033536	/nfs/dbraw/zinc/03/35/36/344033536.db2.gz	ISPWJVDGSGDUSZ-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
Cc1nn([C@@H]2CCOC2)c(N)c1C#N	145489564	344034038	/nfs/dbraw/zinc/03/40/38/344034038.db2.gz	SLFUZOHLVZEMMO-SSDOTTSWSA-N	0	0	192.222	0.607	10	30		ACEERN
Cc1nn([C@H]2CCOC2)c(N)c1C#N	145489754	344034075	/nfs/dbraw/zinc/03/40/75/344034075.db2.gz	SLFUZOHLVZEMMO-ZETCQYMHSA-N	0	0	192.222	0.607	10	30		ACEERN
COC(=O)c1ccc([C@@H]2CO2)nc1	145587222	344034381	/nfs/dbraw/zinc/03/43/81/344034381.db2.gz	GLINLNGQPIVNLK-QMMMGPOBSA-N	0	0	179.175	0.940	10	30		ACEERN
COC(=O)c1ccc([C@H]2CO2)nc1	145587405	344034589	/nfs/dbraw/zinc/03/45/89/344034589.db2.gz	GLINLNGQPIVNLK-MRVPVSSYSA-N	0	0	179.175	0.940	10	30		ACEERN
N#Cc1ccccc1S(=O)(=O)NO	145638347	344035007	/nfs/dbraw/zinc/03/50/07/344035007.db2.gz	RMRNLOFQVMCESZ-UHFFFAOYSA-N	0	0	198.203	0.226	10	30		ACEERN
COc1cc(F)cc(/C(N)=N/O)c1	145732700	344035423	/nfs/dbraw/zinc/03/54/23/344035423.db2.gz	AKYWSFBJOMEAHM-UHFFFAOYSA-N	0	0	184.170	0.929	10	30		ACEERN
C=C[C@H]1C[C@@H]1CO	145753199	344035454	/nfs/dbraw/zinc/03/54/54/344035454.db2.gz	BBEUBSMPIQDNHL-NTSWFWBYSA-N	0	0	98.145	0.801	10	30		ACEERN
O=CCCc1cnsn1	145728760	344035611	/nfs/dbraw/zinc/03/56/11/344035611.db2.gz	HNGZOHSBSNKTGN-UHFFFAOYSA-N	0	0	142.183	0.670	10	30		ACEERN
O=CCc1cnsc1	145805097	344035847	/nfs/dbraw/zinc/03/58/47/344035847.db2.gz	FKJGHFJAEATSMG-UHFFFAOYSA-N	0	0	127.168	0.885	10	30		ACEERN
C=C(C)CNC(=O)C(F)F	145812241	344035928	/nfs/dbraw/zinc/03/59/28/344035928.db2.gz	BITYZUHQDWLLNR-UHFFFAOYSA-N	0	0	149.140	0.944	10	30		ACEERN
CNC(=O)C#CBr	145838943	344035957	/nfs/dbraw/zinc/03/59/57/344035957.db2.gz	SEMAZYWIVIGEOG-UHFFFAOYSA-N	0	0	161.986	0.088	10	30		ACEERN
CNc1ccc([N+](=O)[O-])c(C#N)n1	145831893	344035980	/nfs/dbraw/zinc/03/59/80/344035980.db2.gz	DIJFBDAELKIGIM-UHFFFAOYSA-N	0	0	178.151	0.903	10	30		ACEERN
C=C(C)C(=O)c1cn(C)nn1	145816398	344036004	/nfs/dbraw/zinc/03/60/04/344036004.db2.gz	GROYWECJQGYJST-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
CCNC(=O)C#CBr	145839980	344036428	/nfs/dbraw/zinc/03/64/28/344036428.db2.gz	AXTZMHYUQLIBJB-UHFFFAOYSA-N	0	0	176.013	0.478	10	30		ACEERN
C=C[C@H](O)c1cn[nH]n1	145912608	344036525	/nfs/dbraw/zinc/03/65/25/344036525.db2.gz	YQTLXHTTYCEQFK-YFKPBYRVSA-N	0	0	125.131	0.024	10	30		ACEERN
CCCNC(=O)C#CBr	145839153	344036774	/nfs/dbraw/zinc/03/67/74/344036774.db2.gz	SHMLYEAYAAGLQX-UHFFFAOYSA-N	0	0	190.040	0.868	10	30		ACEERN
C=C[C@@H](O)c1cn[nH]n1	145912801	344037312	/nfs/dbraw/zinc/03/73/12/344037312.db2.gz	YQTLXHTTYCEQFK-RXMQYKEDSA-N	0	0	125.131	0.024	10	30		ACEERN
Cc1cncc(C#CCO)c1	146005621	344037767	/nfs/dbraw/zinc/03/77/67/344037767.db2.gz	IZKGVNNPINFKPX-UHFFFAOYSA-N	0	0	147.177	0.734	10	30		ACEERN
COC(=O)C1(CC=O)CCOCC1	146133548	344038652	/nfs/dbraw/zinc/03/86/52/344038652.db2.gz	IFMJSVLIKKIDEB-UHFFFAOYSA-N	0	0	186.207	0.545	10	30		ACEERN
CC(=O)C(C)=CN	146120455	344038669	/nfs/dbraw/zinc/03/86/69/344038669.db2.gz	ZFZLYDFIEGUSMZ-ARJAWSKDSA-N	0	0	99.133	0.438	10	30		ACEERN
C#C[C@H](C)N1CCN(C)C1=O	146164285	344039292	/nfs/dbraw/zinc/03/92/92/344039292.db2.gz	QTOLRPXOLMYELU-ZETCQYMHSA-N	0	0	152.197	0.376	10	30		ACEERN
C#C[C@@H](C)N1CCN(C)C1=O	146164473	344039346	/nfs/dbraw/zinc/03/93/46/344039346.db2.gz	QTOLRPXOLMYELU-SSDOTTSWSA-N	0	0	152.197	0.376	10	30		ACEERN
N#Cc1c[nH]c2c1ccc[n+]2[O-]	146252753	344040366	/nfs/dbraw/zinc/04/03/66/344040366.db2.gz	JDMYSHMUMOVKNV-UHFFFAOYSA-N	0	0	159.148	0.673	10	30		ACEERN
N#C[C@@H]1C[C@@H]1Cn1cc(N)cn1	146509850	344040783	/nfs/dbraw/zinc/04/07/83/344040783.db2.gz	XHTZGPSTVQRLJI-NKWVEPMBSA-N	0	0	162.196	0.625	10	30		ACEERN
N#C[C@H]1C[C@@H]1Cn1cc(N)cn1	146509389	344040787	/nfs/dbraw/zinc/04/07/87/344040787.db2.gz	XHTZGPSTVQRLJI-RNFRBKRXSA-N	0	0	162.196	0.625	10	30		ACEERN
C#CCN[S@@](=O)C(C)(C)C	146493278	344040819	/nfs/dbraw/zinc/04/08/19/344040819.db2.gz	JCLYWDAOTUTDAE-SNVBAGLBSA-N	0	0	159.254	0.671	10	30		ACEERN
N#C[C@@H]1C[C@H]1Cn1cc(N)cn1	146509572	344040833	/nfs/dbraw/zinc/04/08/33/344040833.db2.gz	XHTZGPSTVQRLJI-BQBZGAKWSA-N	0	0	162.196	0.625	10	30		ACEERN
N#C[C@H]1C[C@H]1Cn1cc(N)cn1	146509198	344041021	/nfs/dbraw/zinc/04/10/21/344041021.db2.gz	XHTZGPSTVQRLJI-RQJHMYQMSA-N	0	0	162.196	0.625	10	30		ACEERN
CO/N=C1\COc2c[n+]([O-])ccc21	146555537	344041366	/nfs/dbraw/zinc/04/13/66/344041366.db2.gz	HIBPCYAXPFAIFK-VQHVLOKHSA-N	0	0	180.163	0.063	10	30		ACEERN
N#Cc1ccnc(-n2[n-]ccc2=O)c1	146578386	344041650	/nfs/dbraw/zinc/04/16/50/344041650.db2.gz	LPQCTEIJKYZMTK-UHFFFAOYSA-N	0	0	186.174	0.845	10	30		ACEERN
C#CCCCNC(=O)n1ccnc1	146611813	344041706	/nfs/dbraw/zinc/04/17/06/344041706.db2.gz	RAMSXSXXFQDNLE-UHFFFAOYSA-N	0	0	177.207	0.854	10	30		ACEERN
COCC1(COS(C)(=O)=O)CC1	146933314	344042750	/nfs/dbraw/zinc/04/27/50/344042750.db2.gz	PELFKDKRFFSOEA-UHFFFAOYSA-N	0	0	194.252	0.389	10	30		ACEERN
CCOC#CCCCO	146977245	344042825	/nfs/dbraw/zinc/04/28/25/344042825.db2.gz	LYVUBMJIOYOQLB-UHFFFAOYSA-N	0	0	128.171	0.756	10	30		ACEERN
COCC/N=C/c1nccn1C	147714623	344044886	/nfs/dbraw/zinc/04/48/86/344044886.db2.gz	IKCMZJLTCUNFJY-VQHVLOKHSA-N	0	0	167.212	0.485	10	30		ACEERN
C#Cc1ncncc1CC(=O)OCC	147628787	344044908	/nfs/dbraw/zinc/04/49/08/344044908.db2.gz	ZZCSNSXCIVQUNS-UHFFFAOYSA-N	0	0	190.202	0.564	10	30		ACEERN
COc1[nH]c(C)cc(=O)c1C#N	147906410	344045488	/nfs/dbraw/zinc/04/54/88/344045488.db2.gz	ODNUPOLDRAMXCJ-UHFFFAOYSA-N	0	0	164.164	0.976	10	30		ACEERN
CC#CCN1CCOC1=O	147938231	344046262	/nfs/dbraw/zinc/04/62/62/344046262.db2.gz	IBODDCLTKGMXPQ-UHFFFAOYSA-N	0	0	139.154	0.462	10	30		ACEERN
CC(C)=CC(=O)NCC#N	148028984	344046604	/nfs/dbraw/zinc/04/66/04/344046604.db2.gz	SYVFIRPYIRNMLJ-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
C=CCO/C=C/C(=O)OC	148041291	344046853	/nfs/dbraw/zinc/04/68/53/344046853.db2.gz	XQSNHTPOBBPJBR-GQCTYLIASA-N	0	0	142.154	0.876	10	30		ACEERN
CCCC#CC(=O)NC	148086763	344047098	/nfs/dbraw/zinc/04/70/98/344047098.db2.gz	CRSIKWZBLCIECX-UHFFFAOYSA-N	0	0	125.171	0.536	10	30		ACEERN
CCN[C@]1(C#N)C[C@H](C)N(C)C1	148103621	344047769	/nfs/dbraw/zinc/04/77/69/344047769.db2.gz	CXLKDXWDOWGJHL-IUCAKERBSA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@@]1(C#N)C[C@H](C)N(C)C1	148103361	344047843	/nfs/dbraw/zinc/04/78/43/344047843.db2.gz	KBTKMMXHQATWEN-JGVFFNPUSA-N	0	0	153.229	0.192	10	30		ACEERN
CN[C@@]1(C#N)C[C@@H](C)N(C)C1	148103164	344047895	/nfs/dbraw/zinc/04/78/95/344047895.db2.gz	KBTKMMXHQATWEN-HTQZYQBOSA-N	0	0	153.229	0.192	10	30		ACEERN
CN[C@]1(C#N)C[C@H](C)N(C)C1	148102951	344047927	/nfs/dbraw/zinc/04/79/27/344047927.db2.gz	KBTKMMXHQATWEN-YUMQZZPRSA-N	0	0	153.229	0.192	10	30		ACEERN
CCN[C@]1(C#N)C[C@@H](C)N(C)C1	148104010	344048007	/nfs/dbraw/zinc/04/80/07/344048007.db2.gz	CXLKDXWDOWGJHL-BDAKNGLRSA-N	0	0	167.256	0.582	10	30		ACEERN
N#C[C@@H]1CC(=O)N(CC(F)F)C1	148102519	344048101	/nfs/dbraw/zinc/04/81/01/344048101.db2.gz	RHPJWNZBNUQCII-YFKPBYRVSA-N	0	0	174.150	0.624	10	30		ACEERN
CCN[C@@]1(C#N)C[C@@H](C)N(C)C1	148104204	344048135	/nfs/dbraw/zinc/04/81/35/344048135.db2.gz	CXLKDXWDOWGJHL-RKDXNWHRSA-N	0	0	167.256	0.582	10	30		ACEERN
N#C[C@H]1CC(=O)N(CC(F)F)C1	148102314	344048190	/nfs/dbraw/zinc/04/81/90/344048190.db2.gz	RHPJWNZBNUQCII-RXMQYKEDSA-N	0	0	174.150	0.624	10	30		ACEERN
CN[C@]1(C#N)C[C@@H](C)N(C)C1	148102781	344048249	/nfs/dbraw/zinc/04/82/49/344048249.db2.gz	KBTKMMXHQATWEN-SFYZADRCSA-N	0	0	153.229	0.192	10	30		ACEERN
CCN[C@@]1(C#N)C[C@H](C)N(C)C1	148103804	344048260	/nfs/dbraw/zinc/04/82/60/344048260.db2.gz	CXLKDXWDOWGJHL-DTWKUNHWSA-N	0	0	167.256	0.582	10	30		ACEERN
O=C(CS)NCC(F)F	148142070	344048769	/nfs/dbraw/zinc/04/87/69/344048769.db2.gz	TXMYRYPLNCEDEN-UHFFFAOYSA-N	0	0	155.169	0.298	10	30		ACEERN
C[C@@H]1C[C@](C#N)(N(C)C)CN1C	148185300	344049965	/nfs/dbraw/zinc/04/99/65/344049965.db2.gz	IMWQFHIIDDGHFD-RKDXNWHRSA-N	0	0	167.256	0.534	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(N(C)C)CN1C	148184870	344049995	/nfs/dbraw/zinc/04/99/95/344049995.db2.gz	IMWQFHIIDDGHFD-BDAKNGLRSA-N	0	0	167.256	0.534	10	30		ACEERN
C[C@H]1C[C@@](C#N)(N(C)C)CN1C	148185099	344050253	/nfs/dbraw/zinc/05/02/53/344050253.db2.gz	IMWQFHIIDDGHFD-IUCAKERBSA-N	0	0	167.256	0.534	10	30		ACEERN
C[C@H]1C[C@](C#N)(N(C)C)CN1C	148185547	344050389	/nfs/dbraw/zinc/05/03/89/344050389.db2.gz	IMWQFHIIDDGHFD-DTWKUNHWSA-N	0	0	167.256	0.534	10	30		ACEERN
C=C[C@@H](C)OCC(=O)N(C)OC	148235768	344051472	/nfs/dbraw/zinc/05/14/72/344051472.db2.gz	HYAQXXQJUFUJOK-SSDOTTSWSA-N	0	0	173.212	0.597	10	30		ACEERN
Cn1cc(CC[C@@H]2CO2)cn1	148305871	344052536	/nfs/dbraw/zinc/05/25/36/344052536.db2.gz	RMMMGRGDCPNKJX-MRVPVSSYSA-N	0	0	152.197	0.752	10	30		ACEERN
Cn1cc(CC[C@H]2CO2)cn1	148306081	344052667	/nfs/dbraw/zinc/05/26/67/344052667.db2.gz	RMMMGRGDCPNKJX-QMMMGPOBSA-N	0	0	152.197	0.752	10	30		ACEERN
CCn1nccc1C[C@@H]1CO1	148337461	344053024	/nfs/dbraw/zinc/05/30/24/344053024.db2.gz	RCYMQBMJPZEDTG-MRVPVSSYSA-N	0	0	152.197	0.844	10	30		ACEERN
CCn1nccc1C[C@H]1CO1	148337660	344053079	/nfs/dbraw/zinc/05/30/79/344053079.db2.gz	RCYMQBMJPZEDTG-QMMMGPOBSA-N	0	0	152.197	0.844	10	30		ACEERN
CC(=N/O)/C(C)=N/N	148321222	344053103	/nfs/dbraw/zinc/05/31/03/344053103.db2.gz	VEQOXYPNHHHMBQ-JOVCIAKGSA-N	0	0	115.136	0.171	10	30		ACEERN
CCn1cc(C[C@H]2CO2)cn1	148353565	344053600	/nfs/dbraw/zinc/05/36/00/344053600.db2.gz	YGPBUEDLZCREGL-QMMMGPOBSA-N	0	0	152.197	0.844	10	30		ACEERN
Cn1ncnc1CC[C@H]1CO1	148349030	344053803	/nfs/dbraw/zinc/05/38/03/344053803.db2.gz	XCZQSUZJKRDHHW-LURJTMIESA-N	0	0	153.185	0.147	10	30		ACEERN
CCn1cc(C[C@@H]2CO2)cn1	148353363	344053872	/nfs/dbraw/zinc/05/38/72/344053872.db2.gz	YGPBUEDLZCREGL-MRVPVSSYSA-N	0	0	152.197	0.844	10	30		ACEERN
Cn1ncnc1CC[C@@H]1CO1	148348813	344053888	/nfs/dbraw/zinc/05/38/88/344053888.db2.gz	XCZQSUZJKRDHHW-ZCFIWIBFSA-N	0	0	153.185	0.147	10	30		ACEERN
Cn1cc(C[C@@H]2CO2)cn1	148378155	344054119	/nfs/dbraw/zinc/05/41/19/344054119.db2.gz	LWONDAWMJBYHRZ-SSDOTTSWSA-N	0	0	138.170	0.361	10	30		ACEERN
Cn1cc(C[C@H]2CO2)cn1	148378305	344054380	/nfs/dbraw/zinc/05/43/80/344054380.db2.gz	LWONDAWMJBYHRZ-ZETCQYMHSA-N	0	0	138.170	0.361	10	30		ACEERN
CC#CCCCC(N)=O	148542484	344055222	/nfs/dbraw/zinc/05/52/22/344055222.db2.gz	PZSXEFPBHVBJOS-UHFFFAOYSA-N	0	0	125.171	0.665	10	30		ACEERN
C#CC(=O)C=C	148604444	344056491	/nfs/dbraw/zinc/05/64/91/344056491.db2.gz	MGCLOSOXNJKERR-UHFFFAOYSA-N	0	0	80.086	0.375	10	30		ACEERN
O=CCc1cncs1	148655395	344057216	/nfs/dbraw/zinc/05/72/16/344057216.db2.gz	MAEGADVBJVKKTK-UHFFFAOYSA-N	0	0	127.168	0.885	10	30		ACEERN
C[C@]1(C(=O)NCC#N)CCCS1	148734981	344058672	/nfs/dbraw/zinc/05/86/72/344058672.db2.gz	YGKSTQIXBOVWTG-MRVPVSSYSA-N	0	0	184.264	0.912	10	30		ACEERN
O=C(CCc1ccccc1O)NO	148749486	344058226	/nfs/dbraw/zinc/05/82/26/344058226.db2.gz	KEOQNYZLUGDITC-UHFFFAOYSA-N	0	0	181.191	0.830	10	30		ACEERN
C[C@@]1(C(=O)NCC#N)CCCS1	148735138	344058592	/nfs/dbraw/zinc/05/85/92/344058592.db2.gz	YGKSTQIXBOVWTG-QMMMGPOBSA-N	0	0	184.264	0.912	10	30		ACEERN
CCCCO/N=C(\C#N)C(=O)OC	148785334	344058973	/nfs/dbraw/zinc/05/89/73/344058973.db2.gz	BSVUQNVSGDJRRA-JXMROGBWSA-N	0	0	184.195	0.856	10	30		ACEERN
CC1(C)OCC[C@@]12CO2	148804538	344059072	/nfs/dbraw/zinc/05/90/72/344059072.db2.gz	XJOAUEPHYINEIR-SSDOTTSWSA-N	0	0	128.171	0.954	10	30		ACEERN
CC1(C)OCC[C@]12CO2	148804735	344059149	/nfs/dbraw/zinc/05/91/49/344059149.db2.gz	XJOAUEPHYINEIR-ZETCQYMHSA-N	0	0	128.171	0.954	10	30		ACEERN
C=C(C)CCNC(N)=O	148891436	344059633	/nfs/dbraw/zinc/05/96/33/344059633.db2.gz	OKPUNAVZUYURQG-UHFFFAOYSA-N	0	0	128.175	0.621	10	30		ACEERN
CC(=O)CC#N	148861850	344059749	/nfs/dbraw/zinc/05/97/49/344059749.db2.gz	YMZJOPPCBVXVHC-UHFFFAOYSA-N	0	0	82.082	0.303	10	30		ACEERN
CCCO/N=C(\C#N)C(=O)OC	148899370	344060376	/nfs/dbraw/zinc/06/03/76/344060376.db2.gz	JSZYTHCSYGUNAN-RMKNXTFCSA-N	0	0	170.168	0.466	10	30		ACEERN
CC(C)O/N=C(/C#N)n1cncn1	148913558	344060537	/nfs/dbraw/zinc/06/05/37/344060537.db2.gz	PXEUGLGNKDPVON-XFFZJAGNSA-N	0	0	179.183	0.388	10	30		ACEERN
COc1ccc(C(=O)NO)c(N)c1	149020140	344060936	/nfs/dbraw/zinc/06/09/36/344060936.db2.gz	OPCWCFCWVSNRJB-UHFFFAOYSA-N	0	0	182.179	0.396	10	30		ACEERN
O=C[C@H](O)Cc1cn2ccsc2n1	148969337	344060975	/nfs/dbraw/zinc/06/09/75/344060975.db2.gz	ZLPHZXWQTNTOKU-SSDOTTSWSA-N	0	0	196.231	0.498	10	30		ACEERN
O=C[C@@H](O)Cc1cn2ccsc2n1	148969136	344061043	/nfs/dbraw/zinc/06/10/43/344061043.db2.gz	ZLPHZXWQTNTOKU-ZETCQYMHSA-N	0	0	196.231	0.498	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H](N)C#N)O1	149044123	344061616	/nfs/dbraw/zinc/06/16/16/344061616.db2.gz	NTBCYDYQYGRRHA-FSDSQADBSA-N	0	0	140.186	0.405	10	30		ACEERN
N#C[C@@H](NC1CC1)[C@@H]1CCCO1	149054898	344061702	/nfs/dbraw/zinc/06/17/02/344061702.db2.gz	AMEIOPFLLVDYOV-BDAKNGLRSA-N	0	0	166.224	0.810	10	30		ACEERN
CCN[C@H](C#N)[C@@H]1CCCO1	149050068	344061714	/nfs/dbraw/zinc/06/17/14/344061714.db2.gz	ABGMKAINCJRVGG-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@H](C#N)[C@@H]1CCCO1	149048217	344061732	/nfs/dbraw/zinc/06/17/32/344061732.db2.gz	HBLWIIVURUJTPT-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CCCO1	149048454	344061734	/nfs/dbraw/zinc/06/17/34/344061734.db2.gz	HBLWIIVURUJTPT-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
N#C[C@H](NC1CC1)[C@H]1CCCO1	149055116	344061737	/nfs/dbraw/zinc/06/17/37/344061737.db2.gz	AMEIOPFLLVDYOV-DTWKUNHWSA-N	0	0	166.224	0.810	10	30		ACEERN
CCN[C@@H](C#N)[C@H]1CCCO1	149050259	344061758	/nfs/dbraw/zinc/06/17/58/344061758.db2.gz	ABGMKAINCJRVGG-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@@H](C#N)[C@@H]1CCCO1	149049851	344061771	/nfs/dbraw/zinc/06/17/71/344061771.db2.gz	ABGMKAINCJRVGG-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@H](C#N)[C@H]1CC[C@@H](C)O1	149047426	344061795	/nfs/dbraw/zinc/06/17/95/344061795.db2.gz	XOOVZMASQXNIEN-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
CN[C@H](C#N)[C@H]1CCCO1	149048851	344061817	/nfs/dbraw/zinc/06/18/17/344061817.db2.gz	HBLWIIVURUJTPT-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
CCN[C@H](C#N)[C@H]1CCCO1	149050446	344061819	/nfs/dbraw/zinc/06/18/19/344061819.db2.gz	ABGMKAINCJRVGG-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
N#C[C@H](NC1CC1)[C@@H]1CCCO1	149055353	344061848	/nfs/dbraw/zinc/06/18/48/344061848.db2.gz	AMEIOPFLLVDYOV-IUCAKERBSA-N	0	0	166.224	0.810	10	30		ACEERN
N#C[C@@H](NC1CC1)[C@H]1CCCO1	149054666	344061853	/nfs/dbraw/zinc/06/18/53/344061853.db2.gz	AMEIOPFLLVDYOV-RKDXNWHRSA-N	0	0	166.224	0.810	10	30		ACEERN
CN[C@@H](C#N)[C@H]1CCCO1	149048653	344061878	/nfs/dbraw/zinc/06/18/78/344061878.db2.gz	HBLWIIVURUJTPT-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CC[C@H](C)O1	149048007	344061888	/nfs/dbraw/zinc/06/18/88/344061888.db2.gz	XOOVZMASQXNIEN-RNJXMRFFSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H](N)C#N)O1	149044552	344061895	/nfs/dbraw/zinc/06/18/95/344061895.db2.gz	NTBCYDYQYGRRHA-QYNIQEEDSA-N	0	0	140.186	0.405	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CC[C@@H](C)O1	149047821	344061944	/nfs/dbraw/zinc/06/19/44/344061944.db2.gz	XOOVZMASQXNIEN-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C=C(C)Cn1ncccc1=O	149072592	344061957	/nfs/dbraw/zinc/06/19/57/344061957.db2.gz	AOOZVNOSKKJJMV-UHFFFAOYSA-N	0	0	150.181	0.819	10	30		ACEERN
CN[C@H](C#N)[C@H]1CC[C@H](C)O1	149047625	344061975	/nfs/dbraw/zinc/06/19/75/344061975.db2.gz	XOOVZMASQXNIEN-XLPZGREQSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1CC[C@@H](C)O1	149117574	344062374	/nfs/dbraw/zinc/06/23/74/344062374.db2.gz	RNCUWKCVDHREHQ-BBBLOLIVSA-N	0	0	178.235	0.669	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1CC[C@H](C)O1	149117365	344062380	/nfs/dbraw/zinc/06/23/80/344062380.db2.gz	RNCUWKCVDHREHQ-IVZWLZJFSA-N	0	0	178.235	0.669	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1CC[C@H](C)O1	149117756	344062424	/nfs/dbraw/zinc/06/24/24/344062424.db2.gz	RNCUWKCVDHREHQ-AEJSXWLSSA-N	0	0	178.235	0.669	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1CC[C@@H](C)O1	149117127	344062557	/nfs/dbraw/zinc/06/25/57/344062557.db2.gz	RNCUWKCVDHREHQ-OPRDCNLKSA-N	0	0	178.235	0.669	10	30		ACEERN
C#C[C@@H](O)c1cn(C)cn1	149183643	344062894	/nfs/dbraw/zinc/06/28/94/344062894.db2.gz	QBMNXAVNJMHITB-SSDOTTSWSA-N	0	0	136.154	0.087	10	30		ACEERN
C#C[C@@](C)(O)c1cn(C)cn1	149182601	344062927	/nfs/dbraw/zinc/06/29/27/344062927.db2.gz	HZELCWMPEZQSBN-MRVPVSSYSA-N	0	0	150.181	0.261	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)O[C@@H](C)C1	149367427	344064417	/nfs/dbraw/zinc/06/44/17/344064417.db2.gz	PKKNRBAMGVROBD-IUCAKERBSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)O[C@H](C)C1	149367001	344064494	/nfs/dbraw/zinc/06/44/94/344064494.db2.gz	PKKNRBAMGVROBD-RKDXNWHRSA-N	0	0	198.266	0.991	10	30		ACEERN
N#C[C@H]([C@H]1CCCO1)N1CCOCC1	149385747	344065123	/nfs/dbraw/zinc/06/51/23/344065123.db2.gz	GLZMAHTXPMLFOZ-NXEZZACHSA-N	0	0	196.250	0.390	10	30		ACEERN
N#C[C@H]([C@@H]1CCCO1)N1CCOCC1	149385974	344065315	/nfs/dbraw/zinc/06/53/15/344065315.db2.gz	GLZMAHTXPMLFOZ-ZJUUUORDSA-N	0	0	196.250	0.390	10	30		ACEERN
N#C[C@@H]([C@@H]1CCCO1)N1CCOCC1	149386387	344065523	/nfs/dbraw/zinc/06/55/23/344065523.db2.gz	GLZMAHTXPMLFOZ-UWVGGRQHSA-N	0	0	196.250	0.390	10	30		ACEERN
N#C[C@@H]([C@H]1CCCO1)N1CCOCC1	149386194	344065571	/nfs/dbraw/zinc/06/55/71/344065571.db2.gz	GLZMAHTXPMLFOZ-VHSXEESVSA-N	0	0	196.250	0.390	10	30		ACEERN
CO[C@@H](C#N)[C@H]1CCCO1	149546001	344067496	/nfs/dbraw/zinc/06/74/96/344067496.db2.gz	ZWOXLDPVOWTQTD-RQJHMYQMSA-N	0	0	141.170	0.704	10	30		ACEERN
CC1(C)OC[C@H]([C@@H](O)C[C@@H]2CO2)O1	149566721	344067508	/nfs/dbraw/zinc/06/75/08/344067508.db2.gz	NBQCVOIWOYOAFP-GJMOJQLCSA-N	0	0	188.223	0.288	10	30		ACEERN
CO[C@H](C#N)[C@H]1CCCO1	149546202	344067554	/nfs/dbraw/zinc/06/75/54/344067554.db2.gz	ZWOXLDPVOWTQTD-RNFRBKRXSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@@H](C#N)[C@@H]1CCCO1	149545614	344067562	/nfs/dbraw/zinc/06/75/62/344067562.db2.gz	ZWOXLDPVOWTQTD-BQBZGAKWSA-N	0	0	141.170	0.704	10	30		ACEERN
CO[C@H](C#N)[C@@H]1CCCO1	149545820	344067567	/nfs/dbraw/zinc/06/75/67/344067567.db2.gz	ZWOXLDPVOWTQTD-NKWVEPMBSA-N	0	0	141.170	0.704	10	30		ACEERN
CCC(=O)/C(=N\OC)C(=O)OC	149567375	344067621	/nfs/dbraw/zinc/06/76/21/344067621.db2.gz	DIJCRBGBDATKAO-SOFGYWHQSA-N	0	0	173.168	0.141	10	30		ACEERN
COc1cccc(O)c1C(=O)NO	149589351	344068002	/nfs/dbraw/zinc/06/80/02/344068002.db2.gz	VLOKDNVDJOFPNO-UHFFFAOYSA-N	0	0	183.163	0.520	10	30		ACEERN
C=CC(=O)NCCCCC=O	149606058	344068628	/nfs/dbraw/zinc/06/86/28/344068628.db2.gz	CNIFTZOEUZNFJX-UHFFFAOYSA-N	0	0	155.197	0.658	10	30		ACEERN
Cc1ccc(C#N)nc1CO	149598564	344068668	/nfs/dbraw/zinc/06/86/68/344068668.db2.gz	HPXOGUJQKUZDHK-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
CC[C@@H]1C[C@@H]1C(=O)NO	149641799	344068982	/nfs/dbraw/zinc/06/89/82/344068982.db2.gz	ZSKIPSAJHVOETF-UHNVWZDZSA-N	0	0	129.159	0.538	10	30		ACEERN
O=C[C@H]1CC[C@@H]1C=O	149675644	344069453	/nfs/dbraw/zinc/06/94/53/344069453.db2.gz	NCUIVSIEOSOUQW-PHDIDXHHSA-N	0	0	112.128	0.410	10	30		ACEERN
O=C[C@@H]1CC[C@H]1C=O	149675852	344069460	/nfs/dbraw/zinc/06/94/60/344069460.db2.gz	NCUIVSIEOSOUQW-WDSKDSINSA-N	0	0	112.128	0.410	10	30		ACEERN
O=C[C@H]1CC[C@H]1C=O	149675461	344069560	/nfs/dbraw/zinc/06/95/60/344069560.db2.gz	NCUIVSIEOSOUQW-OLQVQODUSA-N	0	0	112.128	0.410	10	30		ACEERN
CO[C@@H](C)[C@@]1(C)CO1	149742256	344070862	/nfs/dbraw/zinc/07/08/62/344070862.db2.gz	UNABAOUGNOATDN-NTSWFWBYSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@H](C)[C@@]1(C)CO1	149742476	344070968	/nfs/dbraw/zinc/07/09/68/344070968.db2.gz	UNABAOUGNOATDN-PHDIDXHHSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@@H](C)[C@]1(C)CO1	149742678	344070972	/nfs/dbraw/zinc/07/09/72/344070972.db2.gz	UNABAOUGNOATDN-WDSKDSINSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@H](C)[C@]1(C)CO1	149742883	344070999	/nfs/dbraw/zinc/07/09/99/344070999.db2.gz	UNABAOUGNOATDN-RITPCOANSA-N	0	0	116.160	0.810	10	30		ACEERN
CCOC(=O)c1c[nH]c(C#N)c1N	149791028	344071253	/nfs/dbraw/zinc/07/12/53/344071253.db2.gz	XGZJZVFRIRSLED-UHFFFAOYSA-N	0	0	179.179	0.645	10	30		ACEERN
N#C[C@@H]1CC[C@H](C#N)O1	149790638	344071437	/nfs/dbraw/zinc/07/14/37/344071437.db2.gz	ZNWBLLBAHVSSEQ-OLQVQODUSA-N	0	0	122.127	0.581	10	30		ACEERN
CO/C=C(\OC(C)=O)C(C)=O	149830464	344072254	/nfs/dbraw/zinc/07/22/54/344072254.db2.gz	FNJQMZSSPJYRSD-DAXSKMNVSA-N	0	0	158.153	0.626	10	30		ACEERN
C#CCC(=O)[C@@H]1CCS(=O)(=O)C1	149870011	344072608	/nfs/dbraw/zinc/07/26/08/344072608.db2.gz	SZVVWFLTRFXTPA-SSDOTTSWSA-N	0	0	186.232	0.014	10	30		ACEERN
CC[NH+](CC)CC#CC(=O)[O-]	149862353	344072647	/nfs/dbraw/zinc/07/26/47/344072647.db2.gz	AQGUXMZRFQRDSI-UHFFFAOYSA-N	0	0	155.197	0.416	10	30		ACEERN
C#CCC(=O)[C@H]1CCS(=O)(=O)C1	149870162	344072813	/nfs/dbraw/zinc/07/28/13/344072813.db2.gz	SZVVWFLTRFXTPA-ZETCQYMHSA-N	0	0	186.232	0.014	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CCS(=O)(=O)C1	149901125	344073188	/nfs/dbraw/zinc/07/31/88/344073188.db2.gz	FWTOUJLXLXPCGY-SSDOTTSWSA-N	0	0	188.248	0.566	10	30		ACEERN
N#CCN(CC#N)c1cc(F)ncn1	149923643	344073203	/nfs/dbraw/zinc/07/32/03/344073203.db2.gz	UJMKUWIZLJVGDY-UHFFFAOYSA-N	0	0	191.169	0.469	10	30		ACEERN
C=C(C)C(=O)[C@H]1CCS(=O)(=O)C1	149901284	344073275	/nfs/dbraw/zinc/07/32/75/344073275.db2.gz	FWTOUJLXLXPCGY-ZETCQYMHSA-N	0	0	188.248	0.566	10	30		ACEERN
CO/N=C/c1ccc(O)c(O)c1O	150017237	344075657	/nfs/dbraw/zinc/07/56/57/344075657.db2.gz	KIKZYEUSIKHTIP-RUDMXATFSA-N	0	0	183.163	0.784	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H]2CO2)O1	150088741	344076619	/nfs/dbraw/zinc/07/66/19/344076619.db2.gz	GDLPYROESSFHMV-VQVTYTSYSA-N	0	0	128.171	0.953	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H]2CO2)O1	150088318	344076673	/nfs/dbraw/zinc/07/66/73/344076673.db2.gz	GDLPYROESSFHMV-QYNIQEEDSA-N	0	0	128.171	0.953	10	30		ACEERN
C#CC(C)(C)NCc1nncn1C	150128876	344077339	/nfs/dbraw/zinc/07/73/39/344077339.db2.gz	HPLSCRLJKGURIO-UHFFFAOYSA-N	0	0	178.239	0.317	10	30		ACEERN
C#CC[C@@H](O)C[C@H](O)C=C	150226563	344078615	/nfs/dbraw/zinc/07/86/15/344078615.db2.gz	JSFFTYOUFADDJC-HTQZYQBOSA-N	0	0	140.182	0.308	10	30		ACEERN
c1cnc(OC[C@@H]2CO2)cn1	150329797	344080210	/nfs/dbraw/zinc/08/02/10/344080210.db2.gz	HYCJXMMUPYLDKZ-LURJTMIESA-N	0	0	152.153	0.254	10	30		ACEERN
c1cnc(OC[C@H]2CO2)cn1	150329995	344080507	/nfs/dbraw/zinc/08/05/07/344080507.db2.gz	HYCJXMMUPYLDKZ-ZCFIWIBFSA-N	0	0	152.153	0.254	10	30		ACEERN
CC(=O)/C(C)=C\[C@H](C)O	156208293	344081935	/nfs/dbraw/zinc/08/19/35/344081935.db2.gz	XTOFTKAMIBJRCH-XSIKTDMUSA-N	0	0	128.171	0.903	10	30		ACEERN
CC(=O)/C(C)=C\[C@@H](C)O	156208418	344081975	/nfs/dbraw/zinc/08/19/75/344081975.db2.gz	XTOFTKAMIBJRCH-WWVFMHICSA-N	0	0	128.171	0.903	10	30		ACEERN
Nc1c(F)cccc1C(=O)NO	156287650	344082517	/nfs/dbraw/zinc/08/25/17/344082517.db2.gz	SSDCDOXJXYJNGZ-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
C=CCC(=O)N1C[C@H]2[C@H](O)CC[C@H]2C1	156512194	344089539	/nfs/dbraw/zinc/08/95/39/344089539.db2.gz	LKFGEANBORNEGC-IVZWLZJFSA-N	0	0	195.262	0.792	10	30		ACEERN
CCn1cc([C@@H]2CO2)cn1	156603760	344091875	/nfs/dbraw/zinc/09/18/75/344091875.db2.gz	PPEOZJIFGGLDTH-ZETCQYMHSA-N	0	0	138.170	0.974	10	30		ACEERN
C#CC[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	156621121	344091933	/nfs/dbraw/zinc/09/19/33/344091933.db2.gz	FDBVJNKBXVIOBK-HTQZYQBOSA-N	0	0	167.208	0.605	10	30		ACEERN
CCn1cc([C@H]2CO2)cn1	156610262	344092277	/nfs/dbraw/zinc/09/22/77/344092277.db2.gz	PPEOZJIFGGLDTH-SSDOTTSWSA-N	0	0	138.170	0.974	10	30		ACEERN
c1cc([C@H]2CO2)cc(-n2cnnn2)c1	156612158	344092305	/nfs/dbraw/zinc/09/23/05/344092305.db2.gz	YZHPGDMQKSSMGJ-SECBINFHSA-N	0	0	188.190	0.734	10	30		ACEERN
C#CC[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	156621259	344092696	/nfs/dbraw/zinc/09/26/96/344092696.db2.gz	FDBVJNKBXVIOBK-JGVFFNPUSA-N	0	0	167.208	0.605	10	30		ACEERN
CC#CC[C@H]1CC[C@H](C(=O)[O-])[NH2+]1	156639734	344092704	/nfs/dbraw/zinc/09/27/04/344092704.db2.gz	YXCFKTWTNYVMAJ-JGVFFNPUSA-N	0	0	167.208	0.605	10	30		ACEERN
C#CC[C@@H]1CC[C@H](C(=O)[O-])[NH2+]1	156633764	344092846	/nfs/dbraw/zinc/09/28/46/344092846.db2.gz	NMFUOCNHNPWRTJ-RNFRBKRXSA-N	0	0	153.181	0.215	10	30		ACEERN
C#CC[C@H]1CC[C@@H](C(=O)[O-])[NH2+]1	156634140	344092784	/nfs/dbraw/zinc/09/27/84/344092784.db2.gz	NMFUOCNHNPWRTJ-BQBZGAKWSA-N	0	0	153.181	0.215	10	30		ACEERN
CC#CC[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1	156639850	344092829	/nfs/dbraw/zinc/09/28/29/344092829.db2.gz	YXCFKTWTNYVMAJ-SFYZADRCSA-N	0	0	167.208	0.605	10	30		ACEERN
C#CC[C@@H]1CC[C@@H](C(=O)[O-])[NH2+]1	156634018	344092838	/nfs/dbraw/zinc/09/28/38/344092838.db2.gz	NMFUOCNHNPWRTJ-RQJHMYQMSA-N	0	0	153.181	0.215	10	30		ACEERN
C#CC[C@@H](O)C(F)F	156664936	344093166	/nfs/dbraw/zinc/09/31/66/344093166.db2.gz	CXQVBHOZVSEKDJ-SCSAIBSYSA-N	0	0	120.098	0.636	10	30		ACEERN
C#CC[C@H](O)C(F)F	156664811	344093173	/nfs/dbraw/zinc/09/31/73/344093173.db2.gz	CXQVBHOZVSEKDJ-BYPYZUCNSA-N	0	0	120.098	0.636	10	30		ACEERN
C[C@@H](O)[C@H]1CCN(C(=O)CS)C1	156889686	344097008	/nfs/dbraw/zinc/09/70/08/344097008.db2.gz	NWUXNBDZUBOGBA-RQJHMYQMSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H](O)[C@H]1CCN(C(=O)CS)C1	156889572	344097163	/nfs/dbraw/zinc/09/71/63/344097163.db2.gz	NWUXNBDZUBOGBA-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H](O)[C@@H]1CCN(C(=O)CS)C1	156889417	344097192	/nfs/dbraw/zinc/09/71/92/344097192.db2.gz	NWUXNBDZUBOGBA-RNFRBKRXSA-N	0	0	189.280	0.146	10	30		ACEERN
CC1(NC(=O)CS)CCOCC1	156884813	344097333	/nfs/dbraw/zinc/09/73/33/344097333.db2.gz	FJUAYHJWBRCUPJ-UHFFFAOYSA-N	0	0	189.280	0.602	10	30		ACEERN
C[C@H](O)[C@@H]1CCN(C(=O)CS)C1	156889240	344097440	/nfs/dbraw/zinc/09/74/40/344097440.db2.gz	NWUXNBDZUBOGBA-NKWVEPMBSA-N	0	0	189.280	0.146	10	30		ACEERN
C#CCNc1nccn2nccc12	156950950	344097687	/nfs/dbraw/zinc/09/76/87/344097687.db2.gz	KYZVASBPAXAZMO-UHFFFAOYSA-N	0	0	172.191	0.774	10	30		ACEERN
N#CCCN1C(=O)CSCC1=O	156945170	344097873	/nfs/dbraw/zinc/09/78/73/344097873.db2.gz	NEEBWPNBGSFCHL-UHFFFAOYSA-N	0	0	184.220	0.002	10	30		ACEERN
N/C(Cc1cncs1)=N\O	156977488	344098094	/nfs/dbraw/zinc/09/80/94/344098094.db2.gz	BOXRCXXADVSGNR-UHFFFAOYSA-N	0	0	157.198	0.432	10	30		ACEERN
O=C[C@H](O)Cc1cncs1	156996129	344098797	/nfs/dbraw/zinc/09/87/97/344098797.db2.gz	YVLULICBWIHMMG-RXMQYKEDSA-N	0	0	157.194	0.245	10	30		ACEERN
C[C@](O)(C=O)Cc1cncs1	156996596	344099021	/nfs/dbraw/zinc/09/90/21/344099021.db2.gz	ZNIHMHVMAHZFEG-SSDOTTSWSA-N	0	0	171.221	0.636	10	30		ACEERN
O=C[C@@H](O)Cc1cncs1	156995987	344098967	/nfs/dbraw/zinc/09/89/67/344098967.db2.gz	YVLULICBWIHMMG-YFKPBYRVSA-N	0	0	157.194	0.245	10	30		ACEERN
C[C@@](O)(C=O)Cc1cncs1	156996739	344099008	/nfs/dbraw/zinc/09/90/08/344099008.db2.gz	ZNIHMHVMAHZFEG-ZETCQYMHSA-N	0	0	171.221	0.636	10	30		ACEERN
N#C[C@H](CO)Cc1cncs1	157030005	344099224	/nfs/dbraw/zinc/09/92/24/344099224.db2.gz	ZFZKXGHFENKXMW-ZCFIWIBFSA-N	0	0	168.221	0.818	10	30		ACEERN
N#C[C@@H](CO)Cc1cncs1	157030146	344099461	/nfs/dbraw/zinc/09/94/61/344099461.db2.gz	ZFZKXGHFENKXMW-LURJTMIESA-N	0	0	168.221	0.818	10	30		ACEERN
O=C[C@H](O)Cc1cccnc1	157091291	344100453	/nfs/dbraw/zinc/10/04/53/344100453.db2.gz	UDKPEKOJZVQTIR-MRVPVSSYSA-N	0	0	151.165	0.184	10	30		ACEERN
O=C[C@@H](O)Cc1cccnc1	157091146	344100482	/nfs/dbraw/zinc/10/04/82/344100482.db2.gz	UDKPEKOJZVQTIR-QMMMGPOBSA-N	0	0	151.165	0.184	10	30		ACEERN
O=C(CS)NC1CCSCC1	157150553	344100794	/nfs/dbraw/zinc/10/07/94/344100794.db2.gz	LZJABLXCXMRNAJ-UHFFFAOYSA-N	0	0	191.321	0.928	10	30		ACEERN
N#CCN(CC#N)C1CCC(=O)CC1	157212452	344101425	/nfs/dbraw/zinc/10/14/25/344101425.db2.gz	RFRYAOOERIZZBB-UHFFFAOYSA-N	0	0	191.234	0.847	10	30		ACEERN
CCc1nn(C)cc1[C@H](N)C#N	157201394	344101453	/nfs/dbraw/zinc/10/14/53/344101453.db2.gz	QTRAZXRNIZTPHE-SSDOTTSWSA-N	0	0	164.212	0.506	10	30		ACEERN
C#C[C@H](O)c1cn(C)nc1CC	157206849	344101467	/nfs/dbraw/zinc/10/14/67/344101467.db2.gz	PPVDNRUMNBHSHW-VIFPVBQESA-N	0	0	164.208	0.649	10	30		ACEERN
Cc1nn(C)cc1CNCC#N	157200891	344101594	/nfs/dbraw/zinc/10/15/94/344101594.db2.gz	VEZIBGSOMYGSHR-UHFFFAOYSA-N	0	0	164.212	0.342	10	30		ACEERN
CCc1nn(C)cc1[C@@H](N)C#N	157201541	344101645	/nfs/dbraw/zinc/10/16/45/344101645.db2.gz	QTRAZXRNIZTPHE-ZETCQYMHSA-N	0	0	164.212	0.506	10	30		ACEERN
N#CCN(CC#N)C1CCC(O)CC1	157272181	344102665	/nfs/dbraw/zinc/10/26/65/344102665.db2.gz	ARSRVSHRSDYZER-UHFFFAOYSA-N	0	0	193.250	0.639	10	30		ACEERN
CC(=O)C=C1CCS(=O)(=O)CC1	157307794	344103043	/nfs/dbraw/zinc/10/30/43/344103043.db2.gz	ZLABZOZMFXTBHL-UHFFFAOYSA-N	0	0	188.248	0.710	10	30		ACEERN
CC(=O)/C=C1/CCOC1	157299804	344103122	/nfs/dbraw/zinc/10/31/22/344103122.db2.gz	LOYDFCLEMNWRNL-DAXSKMNVSA-N	0	0	126.155	0.922	10	30		ACEERN
CC(=O)/C=C1/CCCS(=O)(=O)C1	157307957	344103167	/nfs/dbraw/zinc/10/31/67/344103167.db2.gz	UNFFRQDMRIVIRQ-YVMONPNESA-N	0	0	188.248	0.710	10	30		ACEERN
CC(=O)/C=C1/CCS(=O)(=O)C1	157303801	344103209	/nfs/dbraw/zinc/10/32/09/344103209.db2.gz	WCAXHSHIOCNNKJ-DAXSKMNVSA-N	0	0	174.221	0.320	10	30		ACEERN
Cc1ccc(C=NNC(N)=[NH2+])cn1	157326773	344103763	/nfs/dbraw/zinc/10/37/63/344103763.db2.gz	PKQBHJVGJBOGQC-LFYBBSHMSA-N	0	0	177.211	0.207	10	30		ACEERN
C[C@@](O)(C=O)c1ccncc1F	157355728	344104116	/nfs/dbraw/zinc/10/41/16/344104116.db2.gz	XFSZZUCUXALJCW-MRVPVSSYSA-N	0	0	169.155	0.627	10	30		ACEERN
O=C[C@H](O)c1ccncc1F	157354618	344104206	/nfs/dbraw/zinc/10/42/06/344104206.db2.gz	QBLZFSFNOKAWAE-ZETCQYMHSA-N	0	0	155.128	0.453	10	30		ACEERN
O=C[C@@H](O)c1ccncc1F	157354470	344104268	/nfs/dbraw/zinc/10/42/68/344104268.db2.gz	QBLZFSFNOKAWAE-SSDOTTSWSA-N	0	0	155.128	0.453	10	30		ACEERN
C[C@](O)(C=O)c1ccncc1F	157355876	344104379	/nfs/dbraw/zinc/10/43/79/344104379.db2.gz	XFSZZUCUXALJCW-QMMMGPOBSA-N	0	0	169.155	0.627	10	30		ACEERN
CCC1=NOC(=O)C1	157384712	344104689	/nfs/dbraw/zinc/10/46/89/344104689.db2.gz	NNLZTHUEADUOTQ-UHFFFAOYSA-N	0	0	113.116	0.699	10	30		ACEERN
O=C1CC(c2ccc(F)cn2)=NO1	157409627	344106172	/nfs/dbraw/zinc/10/61/72/344106172.db2.gz	NQZVTWGQAYQHNV-UHFFFAOYSA-N	0	0	180.138	0.872	10	30		ACEERN
O=C1CC(c2cnccn2)=NO1	157412308	344106201	/nfs/dbraw/zinc/10/62/01/344106201.db2.gz	NKGXNLNVORSDHB-UHFFFAOYSA-N	0	0	163.136	0.128	10	30		ACEERN
O=C1CC(c2ccoc2)=NO1	157408992	344106356	/nfs/dbraw/zinc/10/63/56/344106356.db2.gz	QKLFXNKSIRVOSS-UHFFFAOYSA-N	0	0	151.121	0.931	10	30		ACEERN
C#CC(=O)C[C@@H]1CCOC1	157478626	344107308	/nfs/dbraw/zinc/10/73/08/344107308.db2.gz	XQBAKTMIBKWFSZ-ZETCQYMHSA-N	0	0	138.166	0.615	10	30		ACEERN
C#CC(=O)C[C@H]1CCOC1	157478768	344107356	/nfs/dbraw/zinc/10/73/56/344107356.db2.gz	XQBAKTMIBKWFSZ-SSDOTTSWSA-N	0	0	138.166	0.615	10	30		ACEERN
C=CCC(=O)N1CCC[C@](C)(O)C1	157477032	344107495	/nfs/dbraw/zinc/10/74/95/344107495.db2.gz	ZNICZLDEUFKUJA-JTQLQIEISA-N	0	0	183.251	0.936	10	30		ACEERN
C=CCC(=O)N1CCC[C@@](C)(O)C1	157477157	344107515	/nfs/dbraw/zinc/10/75/15/344107515.db2.gz	ZNICZLDEUFKUJA-SNVBAGLBSA-N	0	0	183.251	0.936	10	30		ACEERN
N#CCOc1cccc(O)c1N	157511894	344107822	/nfs/dbraw/zinc/10/78/22/344107822.db2.gz	ZPGJFAOIMXCQFT-UHFFFAOYSA-N	0	0	164.164	0.877	10	30		ACEERN
C#CC[C@H](O)C[C@@H]1CCOC1	157480766	344107826	/nfs/dbraw/zinc/10/78/26/344107826.db2.gz	QVEUAQYEJDVCJN-IUCAKERBSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CC[C@H](O)C[C@H]1CCOC1	157481050	344107914	/nfs/dbraw/zinc/10/79/14/344107914.db2.gz	QVEUAQYEJDVCJN-BDAKNGLRSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CC[C@@H](O)C[C@H]1CCOC1	157481205	344107916	/nfs/dbraw/zinc/10/79/16/344107916.db2.gz	QVEUAQYEJDVCJN-RKDXNWHRSA-N	0	0	154.209	0.797	10	30		ACEERN
OCC#Cc1ccncc1F	157490578	344107946	/nfs/dbraw/zinc/10/79/46/344107946.db2.gz	XWJMMYGQZKDIPN-UHFFFAOYSA-N	0	0	151.140	0.565	10	30		ACEERN
C#CC[C@@H](O)C[C@@H]1CCOC1	157480916	344108054	/nfs/dbraw/zinc/10/80/54/344108054.db2.gz	QVEUAQYEJDVCJN-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
C#CCOc1cccc(O)c1N	157518373	344108388	/nfs/dbraw/zinc/10/83/88/344108388.db2.gz	ZIMCHOVPTJQACQ-UHFFFAOYSA-N	0	0	163.176	0.986	10	30		ACEERN
CC(C)OCC(=O)N[C@H](C)C#N	157550532	344108770	/nfs/dbraw/zinc/10/87/70/344108770.db2.gz	VNBDMHLQYREAFL-SSDOTTSWSA-N	0	0	170.212	0.440	10	30		ACEERN
C=CCNC(=O)COC(C)C	157544309	344109203	/nfs/dbraw/zinc/10/92/03/344109203.db2.gz	DXWRLLYBCLDWIA-UHFFFAOYSA-N	0	0	157.213	0.714	10	30		ACEERN
C#CCCNc1nccc(OC)n1	157563557	344109441	/nfs/dbraw/zinc/10/94/41/344109441.db2.gz	QYILLBFYSRNRQF-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
Cc1cc(C#N)cc(NCCO)n1	157571108	344109458	/nfs/dbraw/zinc/10/94/58/344109458.db2.gz	MSBILGPRCUNXLB-UHFFFAOYSA-N	0	0	177.207	0.666	10	30		ACEERN
Cc1cc(C#N)cc(N(C)CCO)n1	157570657	344109482	/nfs/dbraw/zinc/10/94/82/344109482.db2.gz	FVHXCBKXERGGIA-UHFFFAOYSA-N	0	0	191.234	0.690	10	30		ACEERN
Cc1cc(C#N)cc(NN)n1	157560874	344109511	/nfs/dbraw/zinc/10/95/11/344109511.db2.gz	LXAFZUICTCKGIO-UHFFFAOYSA-N	0	0	148.169	0.547	10	30		ACEERN
Cc1cc(C(N)=NO)cc(=O)[nH]1	157636373	344110420	/nfs/dbraw/zinc/11/04/20/344110420.db2.gz	USFPHRKBWVTRPY-UHFFFAOYSA-N	0	0	167.168	0.190	10	30		ACEERN
COc1ccc(=O)n(C[C@H](C)C#N)n1	157658764	344111086	/nfs/dbraw/zinc/11/10/86/344111086.db2.gz	CKOAGGSWDJZAIU-SSDOTTSWSA-N	0	0	193.206	0.412	10	30		ACEERN
CN(C)C(=O)Nc1nn(C)cc1C#N	157642471	344111439	/nfs/dbraw/zinc/11/14/39/344111439.db2.gz	JSARXHADVIJNNC-UHFFFAOYSA-N	0	0	193.210	0.385	10	30		ACEERN
N#CCCNC(=O)c1ncccc1N	157686368	344111907	/nfs/dbraw/zinc/11/19/07/344111907.db2.gz	ZCKYWPDWJGHQIG-UHFFFAOYSA-N	0	0	190.206	0.307	10	30		ACEERN
Cc1cc(C#N)cc(N2CC(O)C2)n1	157689371	344111957	/nfs/dbraw/zinc/11/19/57/344111957.db2.gz	HRUNZSVJHZBLJI-UHFFFAOYSA-N	0	0	189.218	0.443	10	30		ACEERN
C#CC(=O)c1ccncc1OC	157751390	344112899	/nfs/dbraw/zinc/11/28/99/344112899.db2.gz	YEGBDESLXSXWLG-UHFFFAOYSA-N	0	0	161.160	0.906	10	30		ACEERN
C#C[C@@H]([NH3+])c1ccncc1OC	157780596	344114269	/nfs/dbraw/zinc/11/42/69/344114269.db2.gz	DNCVZFSIRIICIF-MRVPVSSYSA-N	0	0	162.192	0.723	10	30		ACEERN
C#C[C@H]([NH3+])c1ccncc1OC	157780729	344114452	/nfs/dbraw/zinc/11/44/52/344114452.db2.gz	DNCVZFSIRIICIF-QMMMGPOBSA-N	0	0	162.192	0.723	10	30		ACEERN
C[C@H](NC(=O)C(C)(C)C#N)[C@@H](C)CO	157806869	344114980	/nfs/dbraw/zinc/11/49/80/344114980.db2.gz	HDAHSXARYUOTFP-YUMQZZPRSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@H](CO)[C@@H](C)NC(=O)C(C)(C)C#N	157806725	344115013	/nfs/dbraw/zinc/11/50/13/344115013.db2.gz	HDAHSXARYUOTFP-HTQZYQBOSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H](CO)[C@@H](C)NC(=O)C(C)(C)C#N	157806583	344115028	/nfs/dbraw/zinc/11/50/28/344115028.db2.gz	HDAHSXARYUOTFP-JGVFFNPUSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@H](CO)[C@H](C)NC(=O)C(C)(C)C#N	157807006	344115136	/nfs/dbraw/zinc/11/51/36/344115136.db2.gz	HDAHSXARYUOTFP-SFYZADRCSA-N	0	0	198.266	0.669	10	30		ACEERN
CC#CCCSC[C@H](O)CO	157899104	344115986	/nfs/dbraw/zinc/11/59/86/344115986.db2.gz	UYBIKOBYHSMRSP-MRVPVSSYSA-N	0	0	174.265	0.486	10	30		ACEERN
CC#CCCSC[C@@H](O)CO	157899252	344116315	/nfs/dbraw/zinc/11/63/15/344116315.db2.gz	UYBIKOBYHSMRSP-QMMMGPOBSA-N	0	0	174.265	0.486	10	30		ACEERN
C#C[C@@H](NN)[C@H](C)C1CC1	158079433	344117846	/nfs/dbraw/zinc/11/78/46/344117846.db2.gz	GKILDBVIHFXBDN-HTRCEHHLSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H](C)C1CC1	158079571	344117855	/nfs/dbraw/zinc/11/78/55/344117855.db2.gz	GKILDBVIHFXBDN-XPUUQOCRSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)c1ccc2c(c1)COC2	158079866	344117887	/nfs/dbraw/zinc/11/78/87/344117887.db2.gz	KXAIBFCUTWGZKL-NSHDSACASA-N	0	0	188.230	0.854	10	30		ACEERN
C#C[C@@H](NN)c1ccc2c(c1)COC2	158080011	344117927	/nfs/dbraw/zinc/11/79/27/344117927.db2.gz	KXAIBFCUTWGZKL-LLVKDONJSA-N	0	0	188.230	0.854	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCCCO1	158084102	344117994	/nfs/dbraw/zinc/11/79/94/344117994.db2.gz	BYAAAVLTEJGWEJ-HTQZYQBOSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@H](NN)c1scnc1C	158076396	344118003	/nfs/dbraw/zinc/11/80/03/344118003.db2.gz	JWHUKJKNNMUAFS-LURJTMIESA-N	0	0	167.237	0.589	10	30		ACEERN
C#C[C@H](NN)c1ccc(C)nc1C	158074667	344118014	/nfs/dbraw/zinc/11/80/14/344118014.db2.gz	YJJMKYRBCYBWIZ-JTQLQIEISA-N	0	0	175.235	0.836	10	30		ACEERN
C#C[C@H](NN)c1ccc(F)c(OC)c1	158087397	344118024	/nfs/dbraw/zinc/11/80/24/344118024.db2.gz	XBYHXCJAIILECD-VIFPVBQESA-N	0	0	194.209	0.972	10	30		ACEERN
C#C[C@H](NN)c1c(C)nn(C)c1C	158084429	344118036	/nfs/dbraw/zinc/11/80/36/344118036.db2.gz	UIASULIGEKIJOS-QMMMGPOBSA-N	0	0	178.239	0.175	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCCCO1	158083952	344118058	/nfs/dbraw/zinc/11/80/58/344118058.db2.gz	BYAAAVLTEJGWEJ-JGVFFNPUSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCCCO1	158083662	344118086	/nfs/dbraw/zinc/11/80/86/344118086.db2.gz	BYAAAVLTEJGWEJ-YUMQZZPRSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@@H](NN)c1ccc(F)c(OC)c1	158087265	344118093	/nfs/dbraw/zinc/11/80/93/344118093.db2.gz	XBYHXCJAIILECD-SECBINFHSA-N	0	0	194.209	0.972	10	30		ACEERN
C#C[C@H](NN)[C@H](C)C1CC1	158079716	344118096	/nfs/dbraw/zinc/11/80/96/344118096.db2.gz	GKILDBVIHFXBDN-SVRRBLITSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@@H](NN)c1cncc(C)c1	158123902	344119446	/nfs/dbraw/zinc/11/94/46/344119446.db2.gz	JHIJXBJJCOXURF-SECBINFHSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1csc(C)n1	158102951	344118450	/nfs/dbraw/zinc/11/84/50/344118450.db2.gz	KFJXALKTXDKAMU-ZCFIWIBFSA-N	0	0	167.237	0.589	10	30		ACEERN
C#C[C@@H](NN)c1cccnc1C	158096966	344118523	/nfs/dbraw/zinc/11/85/23/344118523.db2.gz	SVBZATQCVQPDGJ-SECBINFHSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1coc(C)c1	158106323	344118617	/nfs/dbraw/zinc/11/86/17/344118617.db2.gz	CTQAIHMEJSVEIC-MRVPVSSYSA-N	0	0	150.181	0.726	10	30		ACEERN
C#C[C@H](NN)c1cccnc1C	158097119	344118657	/nfs/dbraw/zinc/11/86/57/344118657.db2.gz	SVBZATQCVQPDGJ-VIFPVBQESA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@H](NN)c1coc(C)c1	158106469	344118865	/nfs/dbraw/zinc/11/88/65/344118865.db2.gz	CTQAIHMEJSVEIC-QMMMGPOBSA-N	0	0	150.181	0.726	10	30		ACEERN
C#C[C@H](NN)c1csc(C)n1	158103099	344118887	/nfs/dbraw/zinc/11/88/87/344118887.db2.gz	KFJXALKTXDKAMU-LURJTMIESA-N	0	0	167.237	0.589	10	30		ACEERN
C#C[C@H](NN)c1ccc(C)o1	158111244	344118892	/nfs/dbraw/zinc/11/88/92/344118892.db2.gz	HSRWTLANPZOPSI-ZETCQYMHSA-N	0	0	150.181	0.726	10	30		ACEERN
C#C[C@H](NN)c1cncc(C)c1	158124060	344119087	/nfs/dbraw/zinc/11/90/87/344119087.db2.gz	JHIJXBJJCOXURF-VIFPVBQESA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@H](NN)[C@H](C)C(C)C	158118824	344119397	/nfs/dbraw/zinc/11/93/97/344119397.db2.gz	YYQNDQJIAMGPCL-SFYZADRCSA-N	0	0	140.230	0.744	10	30		ACEERN
C#C[C@@H](NN)c1ccncc1Cl	158113012	344119177	/nfs/dbraw/zinc/11/91/77/344119177.db2.gz	AUJPPVSGYGJSRU-MRVPVSSYSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@@H](Cc1ccsc1)NN	158121508	344119216	/nfs/dbraw/zinc/11/92/16/344119216.db2.gz	LFJXKZBOOVSWBL-QMMMGPOBSA-N	0	0	166.249	0.756	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)CCCS1	158129283	344119334	/nfs/dbraw/zinc/11/93/34/344119334.db2.gz	UFEVXIHRJQCRSH-JGVFFNPUSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@H](Cc1ccsc1)NN	158121644	344119338	/nfs/dbraw/zinc/11/93/38/344119338.db2.gz	LFJXKZBOOVSWBL-MRVPVSSYSA-N	0	0	166.249	0.756	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)CCCS1	158129432	344119369	/nfs/dbraw/zinc/11/93/69/344119369.db2.gz	UFEVXIHRJQCRSH-YUMQZZPRSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@@H](NN)[C@]1(C)CCCS1	158129154	344119425	/nfs/dbraw/zinc/11/94/25/344119425.db2.gz	UFEVXIHRJQCRSH-SFYZADRCSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@@H](NN)[C@H](C)C(C)C	158118543	344119470	/nfs/dbraw/zinc/11/94/70/344119470.db2.gz	YYQNDQJIAMGPCL-HTQZYQBOSA-N	0	0	140.230	0.744	10	30		ACEERN
C#C[C@H](NN)[C@@H](C)C(C)C	158118960	344119484	/nfs/dbraw/zinc/11/94/84/344119484.db2.gz	YYQNDQJIAMGPCL-YUMQZZPRSA-N	0	0	140.230	0.744	10	30		ACEERN
C#C[C@@H](NN)[C@@H](C)C(C)C	158118682	344119492	/nfs/dbraw/zinc/11/94/92/344119492.db2.gz	YYQNDQJIAMGPCL-JGVFFNPUSA-N	0	0	140.230	0.744	10	30		ACEERN
C#C[C@H](NN)c1cc(C)nnc1C	158127766	344119563	/nfs/dbraw/zinc/11/95/63/344119563.db2.gz	LOSYMRSJCOGEGN-VIFPVBQESA-N	0	0	176.223	0.231	10	30		ACEERN
C#C[C@@H](NN)[C@@]1(C)CCCS1	158128995	344119598	/nfs/dbraw/zinc/11/95/98/344119598.db2.gz	UFEVXIHRJQCRSH-HTQZYQBOSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@H](NN)c1cncc(F)c1	158129584	344119601	/nfs/dbraw/zinc/11/96/01/344119601.db2.gz	OHUOSPPRIWGFRL-QMMMGPOBSA-N	0	0	165.171	0.358	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCSC1	158140778	344119815	/nfs/dbraw/zinc/11/98/15/344119815.db2.gz	QHZGONWNBMWXMW-RNFRBKRXSA-N	0	0	156.254	0.205	10	30		ACEERN
C#C[C@@H](CC1CCSCC1)NN	158142457	344119865	/nfs/dbraw/zinc/11/98/65/344119865.db2.gz	ZRSKYDJJVVLCES-VIFPVBQESA-N	0	0	184.308	0.985	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCSC1	158141060	344119964	/nfs/dbraw/zinc/11/99/64/344119964.db2.gz	QHZGONWNBMWXMW-NKWVEPMBSA-N	0	0	156.254	0.205	10	30		ACEERN
C#C[C@@H](NN)c1cncc(F)c1	158129737	344119983	/nfs/dbraw/zinc/11/99/83/344119983.db2.gz	OHUOSPPRIWGFRL-MRVPVSSYSA-N	0	0	165.171	0.358	10	30		ACEERN
C#C[C@H](NN)c1snnc1C(C)C	158140484	344120031	/nfs/dbraw/zinc/12/00/31/344120031.db2.gz	YDUQLLSXXGWILQ-LURJTMIESA-N	0	0	196.279	0.799	10	30		ACEERN
C#C[C@H](NN)C(C)(C)CC	158139072	344120034	/nfs/dbraw/zinc/12/00/34/344120034.db2.gz	PZNJFZNRJXEVTH-ZETCQYMHSA-N	0	0	140.230	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCSC1	158140642	344120076	/nfs/dbraw/zinc/12/00/76/344120076.db2.gz	QHZGONWNBMWXMW-RQJHMYQMSA-N	0	0	156.254	0.205	10	30		ACEERN
C#C[C@H](CC1CCSCC1)NN	158142594	344120158	/nfs/dbraw/zinc/12/01/58/344120158.db2.gz	ZRSKYDJJVVLCES-SECBINFHSA-N	0	0	184.308	0.985	10	30		ACEERN
C#C[C@@H](NN)C(C)(C)CC	158138939	344120174	/nfs/dbraw/zinc/12/01/74/344120174.db2.gz	PZNJFZNRJXEVTH-SSDOTTSWSA-N	0	0	140.230	0.888	10	30		ACEERN
C=C[C@H](C)NC(=O)C1([NH3+])CC1	158210748	344121362	/nfs/dbraw/zinc/12/13/62/344121362.db2.gz	BFZAAINYBZXXIQ-LURJTMIESA-N	0	0	154.213	0.168	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1([NH3+])CC1	158210882	344121379	/nfs/dbraw/zinc/12/13/79/344121379.db2.gz	BFZAAINYBZXXIQ-ZCFIWIBFSA-N	0	0	154.213	0.168	10	30		ACEERN
C=C=CC(=O)c1ccnnc1	158221234	344121824	/nfs/dbraw/zinc/12/18/24/344121824.db2.gz	VNFPEVUVSKDRDN-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
C#CCC(=O)c1ccnn1C	158215260	344121914	/nfs/dbraw/zinc/12/19/14/344121914.db2.gz	SBWXNNVSQFZQDD-UHFFFAOYSA-N	0	0	148.165	0.626	10	30		ACEERN
C=C=CC(=O)c1cnns1	158216949	344121944	/nfs/dbraw/zinc/12/19/44/344121944.db2.gz	NFZMUISJTDCPKB-UHFFFAOYSA-N	0	0	152.178	0.744	10	30		ACEERN
C=C=CC(=O)c1cnsn1	158213245	344122007	/nfs/dbraw/zinc/12/20/07/344122007.db2.gz	HNCYHSAKEMBADF-UHFFFAOYSA-N	0	0	152.178	0.744	10	30		ACEERN
C=C=CC(=O)c1cnc(C)cn1	158212633	344122030	/nfs/dbraw/zinc/12/20/30/344122030.db2.gz	VEYDCSAFAABJKA-UHFFFAOYSA-N	0	0	160.176	0.991	10	30		ACEERN
C#CC[C@@H](NC)c1csnn1	158296258	344123501	/nfs/dbraw/zinc/12/35/01/344123501.db2.gz	UDHMYFUVFALESE-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#CC[C@H](NC)c1csnn1	158296128	344123511	/nfs/dbraw/zinc/12/35/11/344123511.db2.gz	UDHMYFUVFALESE-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
C#CC[C@H](NC)c1cnsn1	158310182	344123583	/nfs/dbraw/zinc/12/35/83/344123583.db2.gz	LQIXRBMEFABZQZ-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
C#CC[C@@H](NC)c1cnsn1	158310321	344124123	/nfs/dbraw/zinc/12/41/23/344124123.db2.gz	LQIXRBMEFABZQZ-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#CC[C@@H](N)c1cnns1	158367140	344124930	/nfs/dbraw/zinc/12/49/30/344124930.db2.gz	DUGCMTPVYVRVOU-RXMQYKEDSA-N	0	0	153.210	0.561	10	30		ACEERN
C[C@@H](C#N)CNC(=O)c1ccnnc1	158337370	344125039	/nfs/dbraw/zinc/12/50/39/344125039.db2.gz	YZRAJQOGHHIDLB-ZETCQYMHSA-N	0	0	190.206	0.366	10	30		ACEERN
C#CC[C@H](N)c1cnns1	158367000	344125125	/nfs/dbraw/zinc/12/51/25/344125125.db2.gz	DUGCMTPVYVRVOU-YFKPBYRVSA-N	0	0	153.210	0.561	10	30		ACEERN
C[C@H](C#N)CNC(=O)c1ccnnc1	158337238	344125178	/nfs/dbraw/zinc/12/51/78/344125178.db2.gz	YZRAJQOGHHIDLB-SSDOTTSWSA-N	0	0	190.206	0.366	10	30		ACEERN
C=C[C@H](NN)c1c(C)nn(C)c1C	158428320	344126499	/nfs/dbraw/zinc/12/64/99/344126499.db2.gz	WXXYZEQFMFIWDI-QMMMGPOBSA-N	0	0	180.255	0.727	10	30		ACEERN
C=C[C@@H](NN)c1cnsn1	158426334	344126554	/nfs/dbraw/zinc/12/65/54/344126554.db2.gz	HIUJLDVNOWOQOZ-SCSAIBSYSA-N	0	0	156.214	0.229	10	30		ACEERN
C=C[C@H](NN)c1cnsn1	158426194	344126721	/nfs/dbraw/zinc/12/67/21/344126721.db2.gz	HIUJLDVNOWOQOZ-BYPYZUCNSA-N	0	0	156.214	0.229	10	30		ACEERN
C=C[C@H](NN)c1cc(C)nn1C	158441890	344126994	/nfs/dbraw/zinc/12/69/94/344126994.db2.gz	IVHHFGHCZVPXRZ-ZETCQYMHSA-N	0	0	166.228	0.419	10	30		ACEERN
C=C[C@@H](NN)c1cc(C)nn1C	158441754	344127136	/nfs/dbraw/zinc/12/71/36/344127136.db2.gz	IVHHFGHCZVPXRZ-SSDOTTSWSA-N	0	0	166.228	0.419	10	30		ACEERN
C=C[C@@H](NN)c1ccnnc1	158436530	344127174	/nfs/dbraw/zinc/12/71/74/344127174.db2.gz	HWOVIDFUGNZXBB-SSDOTTSWSA-N	0	0	150.185	0.167	10	30		ACEERN
CN(CC#N)C(=O)c1ccnnc1	158533923	344128526	/nfs/dbraw/zinc/12/85/26/344128526.db2.gz	JVOFACSEHFXVPD-UHFFFAOYSA-N	0	0	176.179	0.072	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccnnc1	158554957	344129055	/nfs/dbraw/zinc/12/90/55/344129055.db2.gz	WFGYDRFKRVJLLZ-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccnnc1	158554820	344129264	/nfs/dbraw/zinc/12/92/64/344129264.db2.gz	WFGYDRFKRVJLLZ-LURJTMIESA-N	0	0	176.179	0.118	10	30		ACEERN
N#Cc1ncn(-c2ncc(F)cn2)n1	158594808	344129884	/nfs/dbraw/zinc/12/98/84/344129884.db2.gz	UBLPODZMVNSNTC-UHFFFAOYSA-N	0	0	190.141	0.068	10	30		ACEERN
C#CCC[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	158659836	344130060	/nfs/dbraw/zinc/13/00/60/344130060.db2.gz	DRIUGLNTQFLZCE-RKDXNWHRSA-N	0	0	181.235	0.995	10	30		ACEERN
C#CCC[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	158659944	344130123	/nfs/dbraw/zinc/13/01/23/344130123.db2.gz	DRIUGLNTQFLZCE-DTWKUNHWSA-N	0	0	181.235	0.995	10	30		ACEERN
C#CCC[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	158660062	344130160	/nfs/dbraw/zinc/13/01/60/344130160.db2.gz	DRIUGLNTQFLZCE-BDAKNGLRSA-N	0	0	181.235	0.995	10	30		ACEERN
C#CCC[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	158660212	344130527	/nfs/dbraw/zinc/13/05/27/344130527.db2.gz	DRIUGLNTQFLZCE-IUCAKERBSA-N	0	0	181.235	0.995	10	30		ACEERN
CC#CC[C@@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	158661886	344130531	/nfs/dbraw/zinc/13/05/31/344130531.db2.gz	VLLUAZGQFNKVDZ-BDAKNGLRSA-N	0	0	181.235	0.995	10	30		ACEERN
CC#CC[C@H]1CCC[C@@H](C(=O)[O-])[NH2+]1	158662012	344130550	/nfs/dbraw/zinc/13/05/50/344130550.db2.gz	VLLUAZGQFNKVDZ-IUCAKERBSA-N	0	0	181.235	0.995	10	30		ACEERN
CC#CC[C@H]1CCC[C@H](C(=O)[O-])[NH2+]1	158661774	344130590	/nfs/dbraw/zinc/13/05/90/344130590.db2.gz	VLLUAZGQFNKVDZ-DTWKUNHWSA-N	0	0	181.235	0.995	10	30		ACEERN
CC#CC[C@@H]1CCC[C@H](C(=O)[O-])[NH2+]1	158661644	344130593	/nfs/dbraw/zinc/13/05/93/344130593.db2.gz	VLLUAZGQFNKVDZ-RKDXNWHRSA-N	0	0	181.235	0.995	10	30		ACEERN
C#CC(=O)Nc1n[nH]cc1C	158758747	344132246	/nfs/dbraw/zinc/13/22/46/344132246.db2.gz	SJUCYWPYNOHMBV-UHFFFAOYSA-N	0	0	149.153	0.290	10	30		ACEERN
C#CC(=O)Nc1cc(CCC)[nH]n1	158757921	344132329	/nfs/dbraw/zinc/13/23/29/344132329.db2.gz	CINWKOPDCJUEFS-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
C#CC(=O)Nc1n[nH]c(C)c1C	158757136	344132517	/nfs/dbraw/zinc/13/25/17/344132517.db2.gz	BARJVECGCPDCKE-UHFFFAOYSA-N	0	0	163.180	0.598	10	30		ACEERN
COC1CCC(N)(C#N)CC1	158755683	344132551	/nfs/dbraw/zinc/13/25/51/344132551.db2.gz	FZESRPPSKKALCR-UHFFFAOYSA-N	0	0	154.213	0.796	10	30		ACEERN
C=C(C)[C@H](NN)c1cnns1	158789576	344132789	/nfs/dbraw/zinc/13/27/89/344132789.db2.gz	BRXZNQYZOJOQIJ-LURJTMIESA-N	0	0	170.241	0.619	10	30		ACEERN
C=C(C)[C@@H](NN)c1cnns1	158789706	344132857	/nfs/dbraw/zinc/13/28/57/344132857.db2.gz	BRXZNQYZOJOQIJ-ZCFIWIBFSA-N	0	0	170.241	0.619	10	30		ACEERN
C=C(C)[C@@H](NN)c1csnn1	158806011	344133399	/nfs/dbraw/zinc/13/33/99/344133399.db2.gz	HWBCUYZHHQWYOG-ZCFIWIBFSA-N	0	0	170.241	0.619	10	30		ACEERN
C=C(C)[C@H](NN)c1csnn1	158805864	344133411	/nfs/dbraw/zinc/13/34/11/344133411.db2.gz	HWBCUYZHHQWYOG-LURJTMIESA-N	0	0	170.241	0.619	10	30		ACEERN
C=C(C)[C@@H](NN)c1cnsn1	158808926	344133422	/nfs/dbraw/zinc/13/34/22/344133422.db2.gz	MUWCXQYPERQAHZ-ZCFIWIBFSA-N	0	0	170.241	0.619	10	30		ACEERN
C=C(C)[C@H](NN)c1cnsn1	158808782	344133462	/nfs/dbraw/zinc/13/34/62/344133462.db2.gz	MUWCXQYPERQAHZ-LURJTMIESA-N	0	0	170.241	0.619	10	30		ACEERN
C[C@@H](CO)N(C)c1ccc(C#N)cn1	158828699	344133931	/nfs/dbraw/zinc/13/39/31/344133931.db2.gz	TWYYGKSLPJUSGZ-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
C[C@H]1OCC[C@]1(O)CC=O	159423183	344144530	/nfs/dbraw/zinc/14/45/30/344144530.db2.gz	CSMXWUSZRVTCSR-RNFRBKRXSA-N	0	0	144.170	0.115	10	30		ACEERN
C=C(C)[C@H](N)C#N	158865548	344134018	/nfs/dbraw/zinc/13/40/18/344134018.db2.gz	LJUWEDFJZVRHCC-RXMQYKEDSA-N	0	0	96.133	0.413	10	30		ACEERN
C=C(C)[C@@H](N)C#N	158865669	344134143	/nfs/dbraw/zinc/13/41/43/344134143.db2.gz	LJUWEDFJZVRHCC-YFKPBYRVSA-N	0	0	96.133	0.413	10	30		ACEERN
C#C[C@@H](C)NC(=O)C(C)C	158868695	344134173	/nfs/dbraw/zinc/13/41/73/344134173.db2.gz	YTHFVUGBDHSBNP-SSDOTTSWSA-N	0	0	139.198	0.780	10	30		ACEERN
CC#CC[C@H](O)c1cnsn1	158875261	344134315	/nfs/dbraw/zinc/13/43/15/344134315.db2.gz	SPEVAUWPVYFWEV-ZETCQYMHSA-N	0	0	168.221	0.985	10	30		ACEERN
C=C(C)[C@@H](C#N)NC	158866132	344134340	/nfs/dbraw/zinc/13/43/40/344134340.db2.gz	VIJLNYTWYQZSCC-ZCFIWIBFSA-N	0	0	110.160	0.674	10	30		ACEERN
C=C(C)[C@H](C#N)NC	158866272	344134401	/nfs/dbraw/zinc/13/44/01/344134401.db2.gz	VIJLNYTWYQZSCC-LURJTMIESA-N	0	0	110.160	0.674	10	30		ACEERN
CC#CC[C@@H](O)c1cnsn1	158875389	344134417	/nfs/dbraw/zinc/13/44/17/344134417.db2.gz	SPEVAUWPVYFWEV-SSDOTTSWSA-N	0	0	168.221	0.985	10	30		ACEERN
O=CCN1C(=O)CCSC1=O	158868892	344134456	/nfs/dbraw/zinc/13/44/56/344134456.db2.gz	QUBGTNLKKCZLJA-UHFFFAOYSA-N	0	0	173.193	0.271	10	30		ACEERN
C#C[C@H](C)NC(=O)C(C)C	158868563	344134467	/nfs/dbraw/zinc/13/44/67/344134467.db2.gz	YTHFVUGBDHSBNP-ZETCQYMHSA-N	0	0	139.198	0.780	10	30		ACEERN
C#CCN[C@@H](C#N)C(=C)C	158887182	344134632	/nfs/dbraw/zinc/13/46/32/344134632.db2.gz	BNBHSPNJNURZDX-QMMMGPOBSA-N	0	0	134.182	0.677	10	30		ACEERN
C#CCN[C@H](C#N)C(=C)C	158887098	344134748	/nfs/dbraw/zinc/13/47/48/344134748.db2.gz	BNBHSPNJNURZDX-MRVPVSSYSA-N	0	0	134.182	0.677	10	30		ACEERN
C=C(C)[C@H](N)C(=O)OCC	158894575	344134989	/nfs/dbraw/zinc/13/49/89/344134989.db2.gz	KTGRWMKAOXQNJL-LURJTMIESA-N	0	0	143.186	0.453	10	30		ACEERN
C=C(C)[C@@H](N)C(=O)OCC	158894439	344135093	/nfs/dbraw/zinc/13/50/93/344135093.db2.gz	KTGRWMKAOXQNJL-ZCFIWIBFSA-N	0	0	143.186	0.453	10	30		ACEERN
CC[C@H](C#N)NC(=O)c1ccnnc1	158933807	344135494	/nfs/dbraw/zinc/13/54/94/344135494.db2.gz	GVHWVSWFPSSJFK-MRVPVSSYSA-N	0	0	190.206	0.509	10	30		ACEERN
CC[C@@H](C#N)NC(=O)c1ccnnc1	158933663	344135530	/nfs/dbraw/zinc/13/55/30/344135530.db2.gz	GVHWVSWFPSSJFK-QMMMGPOBSA-N	0	0	190.206	0.509	10	30		ACEERN
O=C(CS)N1CC=CCC1	158959435	344135584	/nfs/dbraw/zinc/13/55/84/344135584.db2.gz	SNGPZLIXNLPHBT-UHFFFAOYSA-N	0	0	157.238	0.705	10	30		ACEERN
C[C@@H](CO)N(C)c1cccc(C#N)n1	158980743	344136002	/nfs/dbraw/zinc/13/60/02/344136002.db2.gz	UIIZLIGYBJEOJS-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
N#Cc1ncn(C[C@H]2CO2)c1C#N	158997892	344136423	/nfs/dbraw/zinc/13/64/23/344136423.db2.gz	MUXKTGYXUXERDE-LURJTMIESA-N	0	0	174.163	0.025	10	30		ACEERN
C[C@@H](CO)N(C)c1ccc(C#N)nc1	158995682	344136556	/nfs/dbraw/zinc/13/65/56/344136556.db2.gz	STXHJJDRSILXIV-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
CC(=O)Cn1cnc(C#N)c1C#N	158999469	344136560	/nfs/dbraw/zinc/13/65/60/344136560.db2.gz	CZYBZIJIHIVPNP-UHFFFAOYSA-N	0	0	174.163	0.215	10	30		ACEERN
N#Cc1ncn(C[C@@H]2CO2)c1C#N	158997800	344136563	/nfs/dbraw/zinc/13/65/63/344136563.db2.gz	MUXKTGYXUXERDE-ZCFIWIBFSA-N	0	0	174.163	0.025	10	30		ACEERN
CC(=O)[C@@H](C)n1cnc(C#N)c1C#N	158999756	344136573	/nfs/dbraw/zinc/13/65/73/344136573.db2.gz	GWAIDPXYAMHBAT-ZCFIWIBFSA-N	0	0	188.190	0.776	10	30		ACEERN
N#Cc1ncn(CCCS)c1C#N	159001523	344136626	/nfs/dbraw/zinc/13/66/26/344136626.db2.gz	GLOQUWVFZSJFIY-UHFFFAOYSA-N	0	0	192.247	0.946	10	30		ACEERN
CC(=O)[C@H](C)n1cnc(C#N)c1C#N	158999654	344136629	/nfs/dbraw/zinc/13/66/29/344136629.db2.gz	GWAIDPXYAMHBAT-LURJTMIESA-N	0	0	188.190	0.776	10	30		ACEERN
CC(=O)CCn1cnc(C#N)c1C#N	159000048	344136645	/nfs/dbraw/zinc/13/66/45/344136645.db2.gz	GZCDONMOXXPWGA-UHFFFAOYSA-N	0	0	188.190	0.606	10	30		ACEERN
N#CCCCCN1CCOC[C@@H]1CO	159084377	344139047	/nfs/dbraw/zinc/13/90/47/344139047.db2.gz	VHZCGMDTAGDDJW-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
C#CCCNC1=CC(=O)CC1	160352098	344163271	/nfs/dbraw/zinc/16/32/71/344163271.db2.gz	GNISZDRMRHNXSH-UHFFFAOYSA-N	0	0	149.193	0.846	10	30		ACEERN
C[C@@H]1C[C@H]1CNC(=O)CS	160355026	344163474	/nfs/dbraw/zinc/16/34/74/344163474.db2.gz	SXVLQOPRZWJVKA-RITPCOANSA-N	0	0	159.254	0.688	10	30		ACEERN
CC#CCCN1CCOC[C@@H]1CO	159296767	344141625	/nfs/dbraw/zinc/14/16/25/344141625.db2.gz	IRXMXXYOPWSORG-JTQLQIEISA-N	0	0	183.251	0.093	10	30		ACEERN
C[C@H](O)[C@@H]1CCN(CC#N)C1	159373799	344142705	/nfs/dbraw/zinc/14/27/05/344142705.db2.gz	HOLHDWMGWADBEA-JGVFFNPUSA-N	0	0	154.213	0.213	10	30		ACEERN
C[C@H](O)[C@H]1CCN(CC#N)C1	159374064	344142741	/nfs/dbraw/zinc/14/27/41/344142741.db2.gz	HOLHDWMGWADBEA-YUMQZZPRSA-N	0	0	154.213	0.213	10	30		ACEERN
O=CC[C@H](O)c1cccnc1	159364764	344142858	/nfs/dbraw/zinc/14/28/58/344142858.db2.gz	ZTUVWLSNVDMUQG-QMMMGPOBSA-N	0	0	151.165	0.704	10	30		ACEERN
O=CC[C@@H](O)c1cccnc1	159364630	344142983	/nfs/dbraw/zinc/14/29/83/344142983.db2.gz	ZTUVWLSNVDMUQG-MRVPVSSYSA-N	0	0	151.165	0.704	10	30		ACEERN
Cn1cc([C@@H](O)CC=O)cn1	159364466	344143005	/nfs/dbraw/zinc/14/30/05/344143005.db2.gz	KZRFVXWSLRDOKN-ZETCQYMHSA-N	0	0	154.169	0.043	10	30		ACEERN
Cn1cc([C@H](O)CC=O)cn1	159364308	344143114	/nfs/dbraw/zinc/14/31/14/344143114.db2.gz	KZRFVXWSLRDOKN-SSDOTTSWSA-N	0	0	154.169	0.043	10	30		ACEERN
C[C@@H](O)[C@H]1CCN(CC#N)C1	159374206	344143166	/nfs/dbraw/zinc/14/31/66/344143166.db2.gz	HOLHDWMGWADBEA-SFYZADRCSA-N	0	0	154.213	0.213	10	30		ACEERN
CC1(C)C[C@](O)(CC=O)CCO1	159388204	344143244	/nfs/dbraw/zinc/14/32/44/344143244.db2.gz	XBXPVYZALISLHZ-VIFPVBQESA-N	0	0	172.224	0.896	10	30		ACEERN
C[C@H]1C[C@@](O)(CC=O)CCO1	159387542	344143248	/nfs/dbraw/zinc/14/32/48/344143248.db2.gz	AUZNWGLVLBPOMI-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@@H]1C[C@](O)(CC=O)CCO1	159387190	344143308	/nfs/dbraw/zinc/14/33/08/344143308.db2.gz	AUZNWGLVLBPOMI-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
O=CC[C@H](O)c1ccncn1	159385503	344143322	/nfs/dbraw/zinc/14/33/22/344143322.db2.gz	JDQBUVKZLDSENQ-ZETCQYMHSA-N	0	0	152.153	0.099	10	30		ACEERN
O=CC[C@H](O)[C@@H]1CCCOC1	159378343	344143328	/nfs/dbraw/zinc/14/33/28/344143328.db2.gz	JAVDLAFSZYKWBR-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
O=CC[C@H](O)[C@H]1CCCOC1	159378248	344143344	/nfs/dbraw/zinc/14/33/44/344143344.db2.gz	JAVDLAFSZYKWBR-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
O=CC[C@@H](O)c1ccncn1	159385361	344143349	/nfs/dbraw/zinc/14/33/49/344143349.db2.gz	JDQBUVKZLDSENQ-SSDOTTSWSA-N	0	0	152.153	0.099	10	30		ACEERN
O=CC[C@@]1(O)CCCOC1	159388735	344143387	/nfs/dbraw/zinc/14/33/87/344143387.db2.gz	VNFQASVXMKDJRD-ZETCQYMHSA-N	0	0	144.170	0.117	10	30		ACEERN
O=CC[C@H](O)C1CCOCC1	159377826	344143426	/nfs/dbraw/zinc/14/34/26/344143426.db2.gz	IUKUNCPAIVEUPY-QMMMGPOBSA-N	0	0	158.197	0.363	10	30		ACEERN
CC[C@H](C#N)N1CC[C@H]([C@@H](C)O)C1	159374476	344143449	/nfs/dbraw/zinc/14/34/49/344143449.db2.gz	RGCLHSNSBHMGFU-KXUCPTDWSA-N	0	0	182.267	0.991	10	30		ACEERN
O=CC[C@@H](O)C1CC1	159384206	344143482	/nfs/dbraw/zinc/14/34/82/344143482.db2.gz	HURJZFOFLZIEJV-ZCFIWIBFSA-N	0	0	114.144	0.346	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC=O)CCO1	159387424	344143504	/nfs/dbraw/zinc/14/35/04/344143504.db2.gz	AUZNWGLVLBPOMI-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
CC1(C)C[C@@](O)(CC=O)CCO1	159388323	344143547	/nfs/dbraw/zinc/14/35/47/344143547.db2.gz	XBXPVYZALISLHZ-SECBINFHSA-N	0	0	172.224	0.896	10	30		ACEERN
C[C@H]1C[C@](O)(CC=O)CCO1	159387301	344143556	/nfs/dbraw/zinc/14/35/56/344143556.db2.gz	AUZNWGLVLBPOMI-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
O=CC[C@@H](O)C1CCOCC1	159377680	344143562	/nfs/dbraw/zinc/14/35/62/344143562.db2.gz	IUKUNCPAIVEUPY-MRVPVSSYSA-N	0	0	158.197	0.363	10	30		ACEERN
O=CC[C@]1(O)CCCOC1	159388846	344143599	/nfs/dbraw/zinc/14/35/99/344143599.db2.gz	VNFQASVXMKDJRD-SSDOTTSWSA-N	0	0	144.170	0.117	10	30		ACEERN
O=CC[C@@H](O)[C@@H]1CCCOC1	159378110	344143601	/nfs/dbraw/zinc/14/36/01/344143601.db2.gz	JAVDLAFSZYKWBR-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
O=CC[C@@H](O)[C@H]1CCCOC1	159377980	344143611	/nfs/dbraw/zinc/14/36/11/344143611.db2.gz	JAVDLAFSZYKWBR-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
O=CC[C@H](O)C1CC1	159384354	344143614	/nfs/dbraw/zinc/14/36/14/344143614.db2.gz	HURJZFOFLZIEJV-LURJTMIESA-N	0	0	114.144	0.346	10	30		ACEERN
CC(C)(CO)COCC=O	159414934	344143873	/nfs/dbraw/zinc/14/38/73/344143873.db2.gz	FESGDSUVFRBUFT-UHFFFAOYSA-N	0	0	146.186	0.220	10	30		ACEERN
Cn1cncc1[C@@H](O)CC=O	159404642	344143994	/nfs/dbraw/zinc/14/39/94/344143994.db2.gz	IEWWRYNLCGJOMZ-ZETCQYMHSA-N	0	0	154.169	0.043	10	30		ACEERN
O=CC[C@@]1(O)CCCOCC1	159400162	344144052	/nfs/dbraw/zinc/14/40/52/344144052.db2.gz	IEAFESFQDLJZKF-QMMMGPOBSA-N	0	0	158.197	0.507	10	30		ACEERN
C#CC(=O)C1(OC)CCOCC1	159403134	344144122	/nfs/dbraw/zinc/14/41/22/344144122.db2.gz	SLNCBKNUMZTGAW-UHFFFAOYSA-N	0	0	168.192	0.384	10	30		ACEERN
O=CC[C@@H](O)C1CCC1	159415922	344144147	/nfs/dbraw/zinc/14/41/47/344144147.db2.gz	JZDIWNUIPOMEMM-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
O=CC[C@H](O)C1CCC1	159416037	344144194	/nfs/dbraw/zinc/14/41/94/344144194.db2.gz	JZDIWNUIPOMEMM-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
Cn1cncc1[C@H](O)CC=O	159404516	344144218	/nfs/dbraw/zinc/14/42/18/344144218.db2.gz	IEWWRYNLCGJOMZ-SSDOTTSWSA-N	0	0	154.169	0.043	10	30		ACEERN
O=CC[C@]1(O)CCCOCC1	159400294	344144222	/nfs/dbraw/zinc/14/42/22/344144222.db2.gz	IEAFESFQDLJZKF-MRVPVSSYSA-N	0	0	158.197	0.507	10	30		ACEERN
O=CC[C@@H](O)[C@H]1CCCO1	159426607	344144596	/nfs/dbraw/zinc/14/45/96/344144596.db2.gz	GETPWXMQSNFOSC-RNFRBKRXSA-N	0	0	144.170	0.115	10	30		ACEERN
O=CC[C@H](O)c1nccs1	159431011	344144526	/nfs/dbraw/zinc/14/45/26/344144526.db2.gz	LULRHCNWYLVYAE-YFKPBYRVSA-N	0	0	157.194	0.766	10	30		ACEERN
O=CC[C@H](O)c1cncs1	159430747	344144551	/nfs/dbraw/zinc/14/45/51/344144551.db2.gz	YMENMIHVZGBLNB-YFKPBYRVSA-N	0	0	157.194	0.766	10	30		ACEERN
O=CC[C@@H](O)c1nccs1	159430907	344144577	/nfs/dbraw/zinc/14/45/77/344144577.db2.gz	LULRHCNWYLVYAE-RXMQYKEDSA-N	0	0	157.194	0.766	10	30		ACEERN
Cc1nn(C)cc1[C@@H](O)CC=O	159424685	344144592	/nfs/dbraw/zinc/14/45/92/344144592.db2.gz	CABJVIQDRXXRHS-QMMMGPOBSA-N	0	0	168.196	0.351	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H](O)CC=O)O1	159427394	344144593	/nfs/dbraw/zinc/14/45/93/344144593.db2.gz	PWEQWVNMXUBLGG-PRJMDXOYSA-N	0	0	158.197	0.504	10	30		ACEERN
C[C@H]1CC(O)(CC=O)C[C@H](C)O1	159426319	344144651	/nfs/dbraw/zinc/14/46/51/344144651.db2.gz	CHMIEIZOYUPKJL-YUMQZZPRSA-N	0	0	172.224	0.894	10	30		ACEERN
C[C@H]1OCC[C@@]1(O)CC=O	159422943	344144654	/nfs/dbraw/zinc/14/46/54/344144654.db2.gz	CSMXWUSZRVTCSR-RQJHMYQMSA-N	0	0	144.170	0.115	10	30		ACEERN
Cc1nn(C)cc1[C@H](O)CC=O	159424551	344144702	/nfs/dbraw/zinc/14/47/02/344144702.db2.gz	CABJVIQDRXXRHS-MRVPVSSYSA-N	0	0	168.196	0.351	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H](O)CC=O)O1	159427150	344144707	/nfs/dbraw/zinc/14/47/07/344144707.db2.gz	PWEQWVNMXUBLGG-BWZBUEFSSA-N	0	0	158.197	0.504	10	30		ACEERN
Cc1ncoc1C(=O)N(C)[C@H](C)C#N	159427323	344144713	/nfs/dbraw/zinc/14/47/13/344144713.db2.gz	AQTVIGCVCVRRDU-ZCFIWIBFSA-N	0	0	193.206	0.967	10	30		ACEERN
O=CC[C@@H](O)c1cncs1	159430663	344144723	/nfs/dbraw/zinc/14/47/23/344144723.db2.gz	YMENMIHVZGBLNB-RXMQYKEDSA-N	0	0	157.194	0.766	10	30		ACEERN
C[C@@H]1CC(O)(CC=O)C[C@@H](C)O1	159426449	344144740	/nfs/dbraw/zinc/14/47/40/344144740.db2.gz	CHMIEIZOYUPKJL-HTQZYQBOSA-N	0	0	172.224	0.894	10	30		ACEERN
C[C@@H]1OCC[C@]1(O)CC=O	159423316	344144747	/nfs/dbraw/zinc/14/47/47/344144747.db2.gz	CSMXWUSZRVTCSR-NKWVEPMBSA-N	0	0	144.170	0.115	10	30		ACEERN
O=CC[C@@H](O)[C@@H]1CCCO1	159426730	344144749	/nfs/dbraw/zinc/14/47/49/344144749.db2.gz	GETPWXMQSNFOSC-RQJHMYQMSA-N	0	0	144.170	0.115	10	30		ACEERN
COC[C@H](C)[C@H](O)CC=O	159437523	344145091	/nfs/dbraw/zinc/14/50/91/344145091.db2.gz	BQPSVXCFKMIGAP-NKWVEPMBSA-N	0	0	146.186	0.219	10	30		ACEERN
COC[C@@H](C)[C@H](O)CC=O	159437696	344145138	/nfs/dbraw/zinc/14/51/38/344145138.db2.gz	BQPSVXCFKMIGAP-RNFRBKRXSA-N	0	0	146.186	0.219	10	30		ACEERN
COC[C@H](C)[C@@H](O)CC=O	159437807	344145163	/nfs/dbraw/zinc/14/51/63/344145163.db2.gz	BQPSVXCFKMIGAP-BQBZGAKWSA-N	0	0	146.186	0.219	10	30		ACEERN
Cn1nccc1[C@@H](O)CC=O	159437387	344145178	/nfs/dbraw/zinc/14/51/78/344145178.db2.gz	GTSXLXZUDFGQSD-ZETCQYMHSA-N	0	0	154.169	0.043	10	30		ACEERN
O=CC[C@H](O)c1cscn1	159434328	344145262	/nfs/dbraw/zinc/14/52/62/344145262.db2.gz	YMGVGIDCHITJLD-LURJTMIESA-N	0	0	157.194	0.766	10	30		ACEERN
COC[C@@H](C)[C@@H](O)CC=O	159437952	344145266	/nfs/dbraw/zinc/14/52/66/344145266.db2.gz	BQPSVXCFKMIGAP-RQJHMYQMSA-N	0	0	146.186	0.219	10	30		ACEERN
C#CC(=O)Nc1n[nH]cc1CC	159453498	344145327	/nfs/dbraw/zinc/14/53/27/344145327.db2.gz	XLDMTRXTKWHMTE-UHFFFAOYSA-N	0	0	163.180	0.544	10	30		ACEERN
Cc1nc(C)c(C(=O)NO)o1	159471933	344145667	/nfs/dbraw/zinc/14/56/67/344145667.db2.gz	CZRNZAQZCXZHNI-UHFFFAOYSA-N	0	0	156.141	0.410	10	30		ACEERN
Cc1csc([C@H](N)C#N)n1	159551710	344147966	/nfs/dbraw/zinc/14/79/66/344147966.db2.gz	JBQQZWNDCHCAAP-RXMQYKEDSA-N	0	0	153.210	0.975	10	30		ACEERN
C#CCNc1nccc(OCC)n1	159587208	344148841	/nfs/dbraw/zinc/14/88/41/344148841.db2.gz	CONXNZCPEHWTOO-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
Cc1ncoc1C(=NN)NC(C)(C)C	159673378	344149770	/nfs/dbraw/zinc/14/97/70/344149770.db2.gz	TTZYSMYTABNDJC-UHFFFAOYSA-N	0	0	196.254	0.991	10	30		ACEERN
CCNC(=NN)c1oc(C)nc1C	159672052	344149821	/nfs/dbraw/zinc/14/98/21/344149821.db2.gz	FDMJZUKZICSRNS-UHFFFAOYSA-N	0	0	182.227	0.521	10	30		ACEERN
Cc1ncoc1C(=NN)NC1CC1	159673098	344149880	/nfs/dbraw/zinc/14/98/80/344149880.db2.gz	BYYBCHLRFLJSOV-UHFFFAOYSA-N	0	0	180.211	0.355	10	30		ACEERN
CCNC(=NN)c1ocnc1C	159672194	344149886	/nfs/dbraw/zinc/14/98/86/344149886.db2.gz	FBHPJFJTJZFJQD-UHFFFAOYSA-N	0	0	168.200	0.213	10	30		ACEERN
Cc1ncoc1C(=NN)NC(C)C	159672790	344149981	/nfs/dbraw/zinc/14/99/81/344149981.db2.gz	PYNXUELNUDTQDH-UHFFFAOYSA-N	0	0	182.227	0.601	10	30		ACEERN
CNC(=NN)c1oc(C)nc1C	159671762	344149993	/nfs/dbraw/zinc/14/99/93/344149993.db2.gz	QAYRQBWSEHMDKX-UHFFFAOYSA-N	0	0	168.200	0.131	10	30		ACEERN
C#Cc1csc(N)n1	159694392	344150294	/nfs/dbraw/zinc/15/02/94/344150294.db2.gz	PCRSUVABZDKOLW-UHFFFAOYSA-N	0	0	124.168	0.707	10	30		ACEERN
C#Cc1csc(C[NH2+]C)n1	159707475	344150619	/nfs/dbraw/zinc/15/06/19/344150619.db2.gz	RLVONMHZGGRYLN-UHFFFAOYSA-N	0	0	152.222	0.844	10	30		ACEERN
C#Cc1[nH]c(=O)sc1C	159720028	344151010	/nfs/dbraw/zinc/15/10/10/344151010.db2.gz	GFEMCEGAXSEMDQ-UHFFFAOYSA-N	0	0	139.179	0.726	10	30		ACEERN
C#Cc1nc(CO)sc1C	159725728	344151066	/nfs/dbraw/zinc/15/10/66/344151066.db2.gz	JUDNZEPTMRZDLP-UHFFFAOYSA-N	0	0	153.206	0.925	10	30		ACEERN
C#Cc1csc(-c2nc[nH]n2)n1	159726172	344151186	/nfs/dbraw/zinc/15/11/86/344151186.db2.gz	SLJDDYNCUVDNFT-UHFFFAOYSA-N	0	0	176.204	0.910	10	30		ACEERN
C#Cc1csc(=NN)[nH]1	159724754	344151193	/nfs/dbraw/zinc/15/11/93/344151193.db2.gz	GVHMIIXCQPXHLR-UHFFFAOYSA-N	0	0	139.183	0.410	10	30		ACEERN
C#Cc1nc(N)oc1C	159724885	344151196	/nfs/dbraw/zinc/15/11/96/344151196.db2.gz	NBQKQKOJCNKNLY-UHFFFAOYSA-N	0	0	122.127	0.547	10	30		ACEERN
C#Cc1csc(=O)[nH]1	159720228	344151276	/nfs/dbraw/zinc/15/12/76/344151276.db2.gz	JRTSKWYUESUJPO-UHFFFAOYSA-N	0	0	125.152	0.418	10	30		ACEERN
C#Cc1[nH]c(=NN)sc1C	159724622	344151389	/nfs/dbraw/zinc/15/13/89/344151389.db2.gz	WLMZTKQZELOYJG-UHFFFAOYSA-N	0	0	153.210	0.718	10	30		ACEERN
C#Cc1coc(N)n1	159725009	344151401	/nfs/dbraw/zinc/15/14/01/344151401.db2.gz	ZIXQTMUIIDWJLS-UHFFFAOYSA-N	0	0	108.100	0.238	10	30		ACEERN
C#Cc1cn2cc(N)ccc2n1	159728156	344151417	/nfs/dbraw/zinc/15/14/17/344151417.db2.gz	WKCCGKDIEFTPJM-UHFFFAOYSA-N	0	0	157.176	0.898	10	30		ACEERN
CC#CC[C@H](O)C1(OC)CCOCC1	159749684	344151569	/nfs/dbraw/zinc/15/15/69/344151569.db2.gz	LKJBJYFTKOCTBD-JTQLQIEISA-N	0	0	198.262	0.956	10	30		ACEERN
CC#CC[C@@H](O)C1(OC)CCOCC1	159749824	344151578	/nfs/dbraw/zinc/15/15/78/344151578.db2.gz	LKJBJYFTKOCTBD-SNVBAGLBSA-N	0	0	198.262	0.956	10	30		ACEERN
C[C@@](O)(C=O)c1cnc(N)s1	159844250	344152946	/nfs/dbraw/zinc/15/29/46/344152946.db2.gz	PWACZCWKQLHVAN-ZCFIWIBFSA-N	0	0	172.209	0.132	10	30		ACEERN
C=CCNc1ccc(N)nn1	159843656	344153097	/nfs/dbraw/zinc/15/30/97/344153097.db2.gz	AMDKFHSVZAJQFJ-UHFFFAOYSA-N	0	0	150.185	0.657	10	30		ACEERN
C[C@](O)(C=O)c1cnc(N)s1	159844378	344153167	/nfs/dbraw/zinc/15/31/67/344153167.db2.gz	PWACZCWKQLHVAN-LURJTMIESA-N	0	0	172.209	0.132	10	30		ACEERN
C#CCCNc1ccc(N)nn1	159854434	344153180	/nfs/dbraw/zinc/15/31/80/344153180.db2.gz	SGAIRUAPGUTFLR-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C#CCNc1ccc(N)nn1	159843801	344153197	/nfs/dbraw/zinc/15/31/97/344153197.db2.gz	SXDZRQXOXUNLCM-UHFFFAOYSA-N	0	0	148.169	0.104	10	30		ACEERN
C#CC(C)(C)Nc1ccc(N)nn1	159858502	344153492	/nfs/dbraw/zinc/15/34/92/344153492.db2.gz	MZMIQQNSXWVRAQ-UHFFFAOYSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CCC[C@@H](O)c1csnn1	159911697	344153879	/nfs/dbraw/zinc/15/38/79/344153879.db2.gz	INCIEMDBLQOMNO-SSDOTTSWSA-N	0	0	168.221	0.985	10	30		ACEERN
C#CCC[C@H](O)c1ccnnc1	159900797	344153951	/nfs/dbraw/zinc/15/39/51/344153951.db2.gz	PLUVQSHFGSCBCZ-VIFPVBQESA-N	0	0	162.192	0.923	10	30		ACEERN
C#CCc1cnc(N)s1	159886894	344154035	/nfs/dbraw/zinc/15/40/35/344154035.db2.gz	YAFFGXUCABCKIK-UHFFFAOYSA-N	0	0	138.195	0.901	10	30		ACEERN
C#CCC[C@@H](O)c1cnsn1	159899190	344154049	/nfs/dbraw/zinc/15/40/49/344154049.db2.gz	AWLHGKGGXPONIC-SSDOTTSWSA-N	0	0	168.221	0.985	10	30		ACEERN
C#CCC[C@H](O)c1csnn1	159911555	344154098	/nfs/dbraw/zinc/15/40/98/344154098.db2.gz	INCIEMDBLQOMNO-ZETCQYMHSA-N	0	0	168.221	0.985	10	30		ACEERN
C#CC(=O)NCc1ccccc1O	159890843	344154102	/nfs/dbraw/zinc/15/41/02/344154102.db2.gz	CVPWSDLQTZVCNF-UHFFFAOYSA-N	0	0	175.187	0.642	10	30		ACEERN
C#CCC[C@H](O)c1cnsn1	159899083	344154111	/nfs/dbraw/zinc/15/41/11/344154111.db2.gz	AWLHGKGGXPONIC-ZETCQYMHSA-N	0	0	168.221	0.985	10	30		ACEERN
C[C@H](CC#N)N(C)c1ccc(N)nn1	159928326	344154385	/nfs/dbraw/zinc/15/43/85/344154385.db2.gz	NNSMUIKGYQGXDJ-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
C#CCC[C@H](O)c1cnns1	159915575	344154439	/nfs/dbraw/zinc/15/44/39/344154439.db2.gz	QHMMMTKTTSGAOU-LURJTMIESA-N	0	0	168.221	0.985	10	30		ACEERN
C#CCC[C@@H](O)c1cnns1	159915703	344154663	/nfs/dbraw/zinc/15/46/63/344154663.db2.gz	QHMMMTKTTSGAOU-ZCFIWIBFSA-N	0	0	168.221	0.985	10	30		ACEERN
C[C@@H](CC#N)N(C)c1ccc(N)nn1	159928204	344154715	/nfs/dbraw/zinc/15/47/15/344154715.db2.gz	NNSMUIKGYQGXDJ-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
C#CCN(C)c1ccc(N)nn1	159951300	344155024	/nfs/dbraw/zinc/15/50/24/344155024.db2.gz	JXBOQCGAXHSTCO-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
C#CC[C@@H](C)Nc1ccc(N)nn1	159971163	344155547	/nfs/dbraw/zinc/15/55/47/344155547.db2.gz	LVMMBOFENWBEOG-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
CC#CCNc1ccc(N)nn1	159967487	344155559	/nfs/dbraw/zinc/15/55/59/344155559.db2.gz	YXXFYUAHJFUGJD-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C#CC[C@H](C)Nc1ccc(N)nn1	159971047	344155600	/nfs/dbraw/zinc/15/56/00/344155600.db2.gz	LVMMBOFENWBEOG-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
O=C[C@H](O)C1=COCCC1	159977977	344155956	/nfs/dbraw/zinc/15/59/56/344155956.db2.gz	WAZHEIDUTDOIJT-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
C#CCOc1ccc(N)nn1	159988070	344155992	/nfs/dbraw/zinc/15/59/92/344155992.db2.gz	VMORHXMGEHLNHB-UHFFFAOYSA-N	0	0	149.153	0.071	10	30		ACEERN
C=CCOc1ccc(N)nn1	159990126	344156080	/nfs/dbraw/zinc/15/60/80/344156080.db2.gz	LJRNPPCBRDRDEC-UHFFFAOYSA-N	0	0	151.169	0.624	10	30		ACEERN
C[C@](O)(C=O)C1=COCCC1	159979057	344156094	/nfs/dbraw/zinc/15/60/94/344156094.db2.gz	YHKAKRHCUJLAMT-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@@](O)(C=O)C1=COCCC1	159978912	344156155	/nfs/dbraw/zinc/15/61/55/344156155.db2.gz	YHKAKRHCUJLAMT-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
COCC(=O)C1=COCCC1	160009095	344156385	/nfs/dbraw/zinc/15/63/85/344156385.db2.gz	RSKUPFULVZXSHN-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
C[C@H]1OCC[C@H]1N(C)C(=O)CS	161882954	344199772	/nfs/dbraw/zinc/19/97/72/344199772.db2.gz	ZWFUTZBNEQMFAM-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(C)C(=O)CS	161883387	344199845	/nfs/dbraw/zinc/19/98/45/344199845.db2.gz	ZWFUTZBNEQMFAM-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C#CC(C)(C)Oc1ccc(N)nn1	160011117	344156589	/nfs/dbraw/zinc/15/65/89/344156589.db2.gz	CQCMIRYVRPKYCT-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
Nc1n[nH]cc1C(=O)C1=COCCC1	160018847	344156691	/nfs/dbraw/zinc/15/66/91/344156691.db2.gz	YNTZERPHKDOWQO-UHFFFAOYSA-N	0	0	193.206	0.869	10	30		ACEERN
O=C(C1=COCCC1)c1nc[nH]n1	160018558	344156836	/nfs/dbraw/zinc/15/68/36/344156836.db2.gz	RSDNZOQEVNDQTL-UHFFFAOYSA-N	0	0	179.179	0.682	10	30		ACEERN
O=C(C1=COCCC1)c1cn[nH]n1	160027345	344157411	/nfs/dbraw/zinc/15/74/11/344157411.db2.gz	ITNKGWOQLWSVSD-UHFFFAOYSA-N	0	0	179.179	0.682	10	30		ACEERN
CC1(NS(=O)(=O)CC#N)CCC1	160107007	344158123	/nfs/dbraw/zinc/15/81/23/344158123.db2.gz	HHJMPVLHLPKGFN-UHFFFAOYSA-N	0	0	188.252	0.372	10	30		ACEERN
CNC(=NN)c1cncc(F)c1	160152026	344158650	/nfs/dbraw/zinc/15/86/50/344158650.db2.gz	RJSCFYGYYYQQOX-UHFFFAOYSA-N	0	0	168.175	0.060	10	30		ACEERN
CCNC(=NN)c1cncc(F)c1	160152184	344158715	/nfs/dbraw/zinc/15/87/15/344158715.db2.gz	MGHQAMVRDLRWAT-UHFFFAOYSA-N	0	0	182.202	0.451	10	30		ACEERN
C[C@@H]1COCCN1C1=CC(=O)CC1	160202168	344159332	/nfs/dbraw/zinc/15/93/32/344159332.db2.gz	ISEUFFDWNJFJNE-MRVPVSSYSA-N	0	0	181.235	0.954	10	30		ACEERN
O=C1C=C(N2CCC(O)CC2)CC1	160196050	344159515	/nfs/dbraw/zinc/15/95/15/344159515.db2.gz	MBTRYHGNMYPTQW-UHFFFAOYSA-N	0	0	181.235	0.690	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)CCO1	160192855	344159583	/nfs/dbraw/zinc/15/95/83/344159583.db2.gz	OZMHNDAVOMYUJZ-QMMMGPOBSA-N	0	0	181.235	0.954	10	30		ACEERN
C[C@H]1COCCN1C1=CC(=O)CC1	160202288	344159628	/nfs/dbraw/zinc/15/96/28/344159628.db2.gz	ISEUFFDWNJFJNE-QMMMGPOBSA-N	0	0	181.235	0.954	10	30		ACEERN
O=C1C=C(N2CCC[C@@H](O)C2)CC1	160214584	344160186	/nfs/dbraw/zinc/16/01/86/344160186.db2.gz	VZXVXBSXRDDLMU-SNVBAGLBSA-N	0	0	181.235	0.690	10	30		ACEERN
CN(CCO)C1=CC(=O)CC1	160207900	344160191	/nfs/dbraw/zinc/16/01/91/344160191.db2.gz	RPPKYHVKWKJDOQ-UHFFFAOYSA-N	0	0	155.197	0.157	10	30		ACEERN
O=C1C=C(N2CCS(=O)CC2)CC1	160218500	344160206	/nfs/dbraw/zinc/16/02/06/344160206.db2.gz	OUWVIWDWHJLMPY-UHFFFAOYSA-N	0	0	199.275	0.298	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1ccnn1C	160235279	344160356	/nfs/dbraw/zinc/16/03/56/344160356.db2.gz	KPVLAQBUZKWTNO-XPUUQOCRSA-N	0	0	165.196	0.613	10	30		ACEERN
O=C1C=C(N2CC[C@@H](O)C2)CC1	160236408	344160422	/nfs/dbraw/zinc/16/04/22/344160422.db2.gz	CUENJBHNOXSJKR-SECBINFHSA-N	0	0	167.208	0.300	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1ccnn1C	160235392	344160491	/nfs/dbraw/zinc/16/04/91/344160491.db2.gz	KPVLAQBUZKWTNO-SVRRBLITSA-N	0	0	165.196	0.613	10	30		ACEERN
Cc1nn(C)cc1CN[C@H](C)C#N	160234691	344160495	/nfs/dbraw/zinc/16/04/95/344160495.db2.gz	QVSJBBTVHAXYOX-SSDOTTSWSA-N	0	0	178.239	0.730	10	30		ACEERN
Cn1nccc1[C@H](O)CC#N	160235827	344160567	/nfs/dbraw/zinc/16/05/67/344160567.db2.gz	FIDPGQLAHXJERP-SSDOTTSWSA-N	0	0	151.169	0.367	10	30		ACEERN
C#CCC[C@@H](O)c1ccnn1C	160230384	344160579	/nfs/dbraw/zinc/16/05/79/344160579.db2.gz	RFDJGWOMUDLANN-SECBINFHSA-N	0	0	164.208	0.867	10	30		ACEERN
Cc1nn(C)cc1CN[C@@H](C)C#N	160234569	344160640	/nfs/dbraw/zinc/16/06/40/344160640.db2.gz	QVSJBBTVHAXYOX-ZETCQYMHSA-N	0	0	178.239	0.730	10	30		ACEERN
C#CCC[C@H](O)c1ccnn1C	160230526	344160668	/nfs/dbraw/zinc/16/06/68/344160668.db2.gz	RFDJGWOMUDLANN-VIFPVBQESA-N	0	0	164.208	0.867	10	30		ACEERN
CC(=O)NC1CCN([C@H](C)C#N)CC1	160252308	344160939	/nfs/dbraw/zinc/16/09/39/344160939.db2.gz	OIKWTOIFFOUSCU-MRVPVSSYSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCNC(=O)[C@@H]1OCC[C@@H]1C	160262851	344160949	/nfs/dbraw/zinc/16/09/49/344160949.db2.gz	HRSDWUMIWLCADU-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
CN(CC(C)(C)O)C1=CC(=O)CC1	160254657	344161195	/nfs/dbraw/zinc/16/11/95/344161195.db2.gz	XUSHIKBCFDKJHH-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
CC(=O)N[C@H]1CCN([C@@H](C)C#N)C1	160254406	344161075	/nfs/dbraw/zinc/16/10/75/344161075.db2.gz	UIHOHBLAKBSMPQ-CBAPKCEASA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@]1(C(=O)NO)CCCS1	162523397	344209539	/nfs/dbraw/zinc/20/95/39/344209539.db2.gz	OOKVDVOBKGGTEP-LURJTMIESA-N	0	0	161.226	0.778	10	30		ACEERN
C=CCNC(=O)[C@@H]1OCC[C@H]1C	160262714	344161125	/nfs/dbraw/zinc/16/11/25/344161125.db2.gz	HRSDWUMIWLCADU-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
CC(=O)N[C@H]1CCN(CCC#N)C1	160253986	344161137	/nfs/dbraw/zinc/16/11/37/344161137.db2.gz	KDULEPRZGNAUET-VIFPVBQESA-N	0	0	181.239	0.110	10	30		ACEERN
CN(C1=CC(=O)CC1)[C@@H]1CCOC1	160262475	344161201	/nfs/dbraw/zinc/16/12/01/344161201.db2.gz	MKVLJGVOTICVMI-SECBINFHSA-N	0	0	181.235	0.954	10	30		ACEERN
CC(=O)N[C@@H]1CCN(CCC#N)C1	160253874	344161207	/nfs/dbraw/zinc/16/12/07/344161207.db2.gz	KDULEPRZGNAUET-SECBINFHSA-N	0	0	181.239	0.110	10	30		ACEERN
C#CCN(C)C1=CC(=O)CC1	160260740	344161233	/nfs/dbraw/zinc/16/12/33/344161233.db2.gz	XAOJVDZZYTYYLA-UHFFFAOYSA-N	0	0	149.193	0.798	10	30		ACEERN
CC(=O)NC1CCN([C@@H](C)C#N)CC1	160252174	344161238	/nfs/dbraw/zinc/16/12/38/344161238.db2.gz	OIKWTOIFFOUSCU-QMMMGPOBSA-N	0	0	195.266	0.499	10	30		ACEERN
C=CCNC(=O)[C@H]1OCC[C@@H]1C	160262611	344161243	/nfs/dbraw/zinc/16/12/43/344161243.db2.gz	HRSDWUMIWLCADU-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CCNC(=O)[C@@H]1OCC[C@H]1C	160264114	344161316	/nfs/dbraw/zinc/16/13/16/344161316.db2.gz	KLMKXWNMPKCTRG-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCNC(=O)[C@@H]1OCC[C@@H]1C	160264272	344161441	/nfs/dbraw/zinc/16/14/41/344161441.db2.gz	KLMKXWNMPKCTRG-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCNC(=O)[C@H]1OCC[C@H]1C	160263852	344161695	/nfs/dbraw/zinc/16/16/95/344161695.db2.gz	KLMKXWNMPKCTRG-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCNC(=O)[C@H]1OCC[C@@H]1C	160263985	344161714	/nfs/dbraw/zinc/16/17/14/344161714.db2.gz	KLMKXWNMPKCTRG-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
O=C1C=C(N2CC[C@H](CO)C2)CC1	160264661	344161725	/nfs/dbraw/zinc/16/17/25/344161725.db2.gz	DUSWAZDRYWZUSY-QMMMGPOBSA-N	0	0	181.235	0.547	10	30		ACEERN
Cn1nnnc1SC1=CC(=O)CC1	160270361	344161735	/nfs/dbraw/zinc/16/17/35/344161735.db2.gz	RVXOUSXYFDJNOB-UHFFFAOYSA-N	0	0	196.235	0.549	10	30		ACEERN
O=C1C=C(SCCO)CC1	160275405	344161741	/nfs/dbraw/zinc/16/17/41/344161741.db2.gz	VXLJCHFHCQGVBC-UHFFFAOYSA-N	0	0	158.222	0.959	10	30		ACEERN
O=C1C=C(N2CC[C@@H](CO)C2)CC1	160264526	344161777	/nfs/dbraw/zinc/16/17/77/344161777.db2.gz	DUSWAZDRYWZUSY-MRVPVSSYSA-N	0	0	181.235	0.547	10	30		ACEERN
COCCNC1=CC(=O)CC1	160285721	344162017	/nfs/dbraw/zinc/16/20/17/344162017.db2.gz	NGMRWVFRHPTGEQ-UHFFFAOYSA-N	0	0	155.197	0.469	10	30		ACEERN
C[C@@H](O)CNC1=CC(=O)CC1	160297821	344161980	/nfs/dbraw/zinc/16/19/80/344161980.db2.gz	JZHZMWUTVFVPSJ-ZCFIWIBFSA-N	0	0	155.197	0.204	10	30		ACEERN
O=C1C=C(NCCCO)CC1	160293814	344162013	/nfs/dbraw/zinc/16/20/13/344162013.db2.gz	XHETUWXEHKNICQ-UHFFFAOYSA-N	0	0	155.197	0.205	10	30		ACEERN
C[C@H](O)CNC1=CC(=O)CC1	160297679	344162024	/nfs/dbraw/zinc/16/20/24/344162024.db2.gz	JZHZMWUTVFVPSJ-LURJTMIESA-N	0	0	155.197	0.204	10	30		ACEERN
C[C@@H](CO)NC1=CC(=O)CC1	160297971	344162173	/nfs/dbraw/zinc/16/21/73/344162173.db2.gz	ALNTYNMQYNSTNA-LURJTMIESA-N	0	0	155.197	0.204	10	30		ACEERN
C[C@H](CO)NC1=CC(=O)CC1	160298110	344162303	/nfs/dbraw/zinc/16/23/03/344162303.db2.gz	ALNTYNMQYNSTNA-ZCFIWIBFSA-N	0	0	155.197	0.204	10	30		ACEERN
O=C1C=C(NC[C@H]2CCOC2)CC1	160311432	344162470	/nfs/dbraw/zinc/16/24/70/344162470.db2.gz	BIKYJDFODXYCFJ-MRVPVSSYSA-N	0	0	181.235	0.859	10	30		ACEERN
O=C1C=C(NC[C@@H]2CCOC2)CC1	160311306	344162500	/nfs/dbraw/zinc/16/25/00/344162500.db2.gz	BIKYJDFODXYCFJ-QMMMGPOBSA-N	0	0	181.235	0.859	10	30		ACEERN
CCNC(=O)[C@@H](C)NC1=CC(=O)CC1	160321136	344162656	/nfs/dbraw/zinc/16/26/56/344162656.db2.gz	CJHOQGQRVZBBAH-SSDOTTSWSA-N	0	0	196.250	0.347	10	30		ACEERN
O=C1C=C(NCc2nc[nH]n2)CC1	160307084	344162670	/nfs/dbraw/zinc/16/26/70/344162670.db2.gz	PTJAXTHFDFNSFO-UHFFFAOYSA-N	0	0	178.195	0.141	10	30		ACEERN
CCNC(=O)[C@H](C)NC1=CC(=O)CC1	160321283	344162770	/nfs/dbraw/zinc/16/27/70/344162770.db2.gz	CJHOQGQRVZBBAH-ZETCQYMHSA-N	0	0	196.250	0.347	10	30		ACEERN
CC(C)(NC1=CC(=O)CC1)C(N)=O	160314196	344162878	/nfs/dbraw/zinc/16/28/78/344162878.db2.gz	WAMCEUWUZISWOX-UHFFFAOYSA-N	0	0	182.223	0.087	10	30		ACEERN
O=C1C=C(NCc2cc[nH]n2)CC1	160315492	344162920	/nfs/dbraw/zinc/16/29/20/344162920.db2.gz	VAIVALVYCNRRCZ-UHFFFAOYSA-N	0	0	177.207	0.746	10	30		ACEERN
Cn1cnnc1CNC1=CC(=O)CC1	160307389	344162972	/nfs/dbraw/zinc/16/29/72/344162972.db2.gz	SGJKJOWWHROKRF-UHFFFAOYSA-N	0	0	192.222	0.152	10	30		ACEERN
O=C1C=C(NC2CC(O)C2)CC1	160368266	344163120	/nfs/dbraw/zinc/16/31/20/344163120.db2.gz	BBFNLZDJPCGZJK-UHFFFAOYSA-N	0	0	167.208	0.346	10	30		ACEERN
O=C1C=C(NCc2ncc[nH]2)CC1	160356708	344163283	/nfs/dbraw/zinc/16/32/83/344163283.db2.gz	UUCHJRPFFBOBMY-UHFFFAOYSA-N	0	0	177.207	0.746	10	30		ACEERN
C[C@H]1C[C@H]1CNC(=O)CS	160355139	344163314	/nfs/dbraw/zinc/16/33/14/344163314.db2.gz	SXVLQOPRZWJVKA-WDSKDSINSA-N	0	0	159.254	0.688	10	30		ACEERN
C[C@H]1C[C@@H]1CNC(=O)CS	160354896	344163358	/nfs/dbraw/zinc/16/33/58/344163358.db2.gz	SXVLQOPRZWJVKA-NTSWFWBYSA-N	0	0	159.254	0.688	10	30		ACEERN
O=C1C=C(NC[C@H]2CCC(=O)N2)CC1	160354673	344163466	/nfs/dbraw/zinc/16/34/66/344163466.db2.gz	MBRURCQEKXKSIR-MRVPVSSYSA-N	0	0	194.234	0.101	10	30		ACEERN
C[C@@H]1C[C@@H]1CNC(=O)CS	160354774	344163483	/nfs/dbraw/zinc/16/34/83/344163483.db2.gz	SXVLQOPRZWJVKA-PHDIDXHHSA-N	0	0	159.254	0.688	10	30		ACEERN
O=C1C=C(NCc2c[nH]cn2)CC1	160365563	344163532	/nfs/dbraw/zinc/16/35/32/344163532.db2.gz	HUSZHWHXMRPMGD-UHFFFAOYSA-N	0	0	177.207	0.746	10	30		ACEERN
CC(C)(O)CNC1=CC(=O)CC1	160362122	344163565	/nfs/dbraw/zinc/16/35/65/344163565.db2.gz	XANDWBJKDJBKCB-UHFFFAOYSA-N	0	0	169.224	0.594	10	30		ACEERN
O=C1C=C(NC[C@@H]2CCC(=O)N2)CC1	160354547	344163593	/nfs/dbraw/zinc/16/35/93/344163593.db2.gz	MBRURCQEKXKSIR-QMMMGPOBSA-N	0	0	194.234	0.101	10	30		ACEERN
O=C1C=C(NCC2CC(O)C2)CC1	160368391	344163741	/nfs/dbraw/zinc/16/37/41/344163741.db2.gz	XGROVTRJHISXMB-UHFFFAOYSA-N	0	0	181.235	0.594	10	30		ACEERN
O=C1C=C(NN2CCOCC2)CC1	160381932	344163761	/nfs/dbraw/zinc/16/37/61/344163761.db2.gz	PXUHGXCEOFYLDF-UHFFFAOYSA-N	0	0	182.223	0.070	10	30		ACEERN
O=C1C=C(N[C@@H]2CCOC2)CC1	160375005	344163778	/nfs/dbraw/zinc/16/37/78/344163778.db2.gz	CGLWOXDHJVWKSE-MRVPVSSYSA-N	0	0	167.208	0.612	10	30		ACEERN
O=C1C=C(N[C@H]2CCOC2)CC1	160375125	344163829	/nfs/dbraw/zinc/16/38/29/344163829.db2.gz	CGLWOXDHJVWKSE-QMMMGPOBSA-N	0	0	167.208	0.612	10	30		ACEERN
C=C(C)CNC(=O)c1ncccc1N	160373982	344163938	/nfs/dbraw/zinc/16/39/38/344163938.db2.gz	HBXPWAKOZJCUOE-UHFFFAOYSA-N	0	0	191.234	0.970	10	30		ACEERN
C=C(C)CNC(=O)CC#N	160380400	344163977	/nfs/dbraw/zinc/16/39/77/344163977.db2.gz	IQYQRDPTBSKCPJ-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
C=C(C)CNc1nnnn1C	160394930	344164361	/nfs/dbraw/zinc/16/43/61/344164361.db2.gz	QAGQFPCGXREBPT-UHFFFAOYSA-N	0	0	153.189	0.198	10	30		ACEERN
N#C[C@@H](CO)c1ncc(F)cc1F	160384258	344164391	/nfs/dbraw/zinc/16/43/91/344164391.db2.gz	MDSSXUFTKYCVQT-YFKPBYRVSA-N	0	0	184.145	0.959	10	30		ACEERN
N#C[C@H](CO)c1ncc(F)cc1F	160384125	344164419	/nfs/dbraw/zinc/16/44/19/344164419.db2.gz	MDSSXUFTKYCVQT-RXMQYKEDSA-N	0	0	184.145	0.959	10	30		ACEERN
O=C1C=C(NCCn2ccnn2)CC1	160388917	344164438	/nfs/dbraw/zinc/16/44/38/344164438.db2.gz	ISUZAPQUXXHVMI-UHFFFAOYSA-N	0	0	192.222	0.115	10	30		ACEERN
C#C[C@H](N)c1snnc1CC	163710700	344227552	/nfs/dbraw/zinc/22/75/52/344227552.db2.gz	IFMOCMRYYLSNOT-YFKPBYRVSA-N	0	0	167.237	0.734	10	30		ACEERN
C=C(C)CN1CCNC1=O	160415035	344165055	/nfs/dbraw/zinc/16/50/55/344165055.db2.gz	LCOVJJBXOVMNSE-UHFFFAOYSA-N	0	0	140.186	0.588	10	30		ACEERN
C=C(C)CNC(=O)CS	160414308	344165116	/nfs/dbraw/zinc/16/51/16/344165116.db2.gz	JGQBURGUPXRXSY-UHFFFAOYSA-N	0	0	145.227	0.609	10	30		ACEERN
C=C(C)CN1CCCNC1=O	160415166	344165212	/nfs/dbraw/zinc/16/52/12/344165212.db2.gz	ZZUZTRPNBZVATP-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
N#Cc1cccn1C[C@@H]1CO1	160430827	344165631	/nfs/dbraw/zinc/16/56/31/344165631.db2.gz	FTYLTRRMRWLSLA-MRVPVSSYSA-N	0	0	148.165	0.759	10	30		ACEERN
N#Cc1cccn1C[C@H]1CO1	160430957	344165806	/nfs/dbraw/zinc/16/58/06/344165806.db2.gz	FTYLTRRMRWLSLA-QMMMGPOBSA-N	0	0	148.165	0.759	10	30		ACEERN
C[C@H](C(N)=O)n1cccc1C#N	160442615	344166330	/nfs/dbraw/zinc/16/63/30/344166330.db2.gz	WAMFDHPSZCWKQK-ZCFIWIBFSA-N	0	0	163.180	0.406	10	30		ACEERN
C[C@@H](C(N)=O)n1cccc1C#N	160442469	344166513	/nfs/dbraw/zinc/16/65/13/344166513.db2.gz	WAMFDHPSZCWKQK-LURJTMIESA-N	0	0	163.180	0.406	10	30		ACEERN
CNC(=O)Cn1cccc1C#N	160457020	344167185	/nfs/dbraw/zinc/16/71/85/344167185.db2.gz	FDRZMCKGGUYVBX-UHFFFAOYSA-N	0	0	163.180	0.106	10	30		ACEERN
CCn1cccc1/C(N)=N/O	160479578	344167264	/nfs/dbraw/zinc/16/72/64/344167264.db2.gz	CLFZBVSUSRCOLY-UHFFFAOYSA-N	0	0	153.185	0.603	10	30		ACEERN
N#Cc1cnc(-c2ccc[nH]2)nc1N	160485641	344167270	/nfs/dbraw/zinc/16/72/70/344167270.db2.gz	CYQPAULXIAEIRN-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
C#C[C@@H](O)[C@H](C)OC	160556761	344169370	/nfs/dbraw/zinc/16/93/70/344169370.db2.gz	DXEURLWTCRTMTR-NTSWFWBYSA-N	0	0	114.144	0.015	10	30		ACEERN
C#C[C@H](O)c1cc(C)nn1CC	160551037	344169380	/nfs/dbraw/zinc/16/93/80/344169380.db2.gz	BVCCOVXLCCLMKN-VIFPVBQESA-N	0	0	164.208	0.878	10	30		ACEERN
C#C[C@H](O)COC(C)(C)C	160548943	344169385	/nfs/dbraw/zinc/16/93/85/344169385.db2.gz	PXZXSWFVXDLHRY-ZETCQYMHSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@@H](O)COC(C)(C)C	160548812	344169413	/nfs/dbraw/zinc/16/94/13/344169413.db2.gz	PXZXSWFVXDLHRY-SSDOTTSWSA-N	0	0	142.198	0.796	10	30		ACEERN
CO[C@H](C)C(=O)NC(C)(C)C#N	160544573	344169497	/nfs/dbraw/zinc/16/94/97/344169497.db2.gz	ACSKQNMUNKJZKB-ZCFIWIBFSA-N	0	0	170.212	0.440	10	30		ACEERN
C#C[C@@H](O)[C@@H](C)OC	160556838	344169546	/nfs/dbraw/zinc/16/95/46/344169546.db2.gz	DXEURLWTCRTMTR-PHDIDXHHSA-N	0	0	114.144	0.015	10	30		ACEERN
CO[C@@H](C)C(=O)NC(C)(C)C#N	160544477	344169571	/nfs/dbraw/zinc/16/95/71/344169571.db2.gz	ACSKQNMUNKJZKB-LURJTMIESA-N	0	0	170.212	0.440	10	30		ACEERN
C#C[C@@H](O)c1cc(C)nn1CC	160550887	344169649	/nfs/dbraw/zinc/16/96/49/344169649.db2.gz	BVCCOVXLCCLMKN-SECBINFHSA-N	0	0	164.208	0.878	10	30		ACEERN
C=C[C@@H](NC)c1cnsn1	163862438	344231687	/nfs/dbraw/zinc/23/16/87/344231687.db2.gz	BOZPHNGSGCCFQH-RXMQYKEDSA-N	0	0	155.226	0.985	10	30		ACEERN
CO[C@@H](C)C(=O)N[C@H](C)C#N	160572920	344170409	/nfs/dbraw/zinc/17/04/09/344170409.db2.gz	BKNHETVZJRNOMC-RITPCOANSA-N	0	0	156.185	0.050	10	30		ACEERN
CC#CCNCc1cc[nH]n1	160584398	344170845	/nfs/dbraw/zinc/17/08/45/344170845.db2.gz	VZDONVPFVQMFRX-UHFFFAOYSA-N	0	0	149.197	0.523	10	30		ACEERN
CC#CCNCc1c[nH]cn1	160584255	344170880	/nfs/dbraw/zinc/17/08/80/344170880.db2.gz	KJVFXYHORINAGH-UHFFFAOYSA-N	0	0	149.197	0.523	10	30		ACEERN
CC#CCNCc1ncc[nH]1	160586846	344170910	/nfs/dbraw/zinc/17/09/10/344170910.db2.gz	TYIJZDJBYFRYRN-UHFFFAOYSA-N	0	0	149.197	0.523	10	30		ACEERN
CO[C@@H](C)C(=O)N(C)CC#N	160586650	344170949	/nfs/dbraw/zinc/17/09/49/344170949.db2.gz	DCIFCYJIKQNZLI-LURJTMIESA-N	0	0	156.185	0.003	10	30		ACEERN
CO[C@H](C)C(=O)N(C)CC#N	160586798	344171062	/nfs/dbraw/zinc/17/10/62/344171062.db2.gz	DCIFCYJIKQNZLI-ZCFIWIBFSA-N	0	0	156.185	0.003	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](C)OC	160627053	344172159	/nfs/dbraw/zinc/17/21/59/344172159.db2.gz	FGYHSGJDKJAJGW-ZETCQYMHSA-N	0	0	169.224	0.549	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)OC	160629420	344172182	/nfs/dbraw/zinc/17/21/82/344172182.db2.gz	CYJDRBNZMHLVGE-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](C)OC	160627180	344172190	/nfs/dbraw/zinc/17/21/90/344172190.db2.gz	FGYHSGJDKJAJGW-SSDOTTSWSA-N	0	0	169.224	0.549	10	30		ACEERN
CC#CCNC(=O)[C@H](C)OC	160629521	344172203	/nfs/dbraw/zinc/17/22/03/344172203.db2.gz	CYJDRBNZMHLVGE-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
CC#CCNC(=O)C1CC1	160629617	344172213	/nfs/dbraw/zinc/17/22/13/344172213.db2.gz	QKQRMHZPRAFWAH-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C#CC(=O)NCC(=C)C	160661882	344173105	/nfs/dbraw/zinc/17/31/05/344173105.db2.gz	GHRZKCZANIDZBN-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
C#CCN1C(=O)[C@H]2CCC[C@@H]2C1=O	160653531	344173119	/nfs/dbraw/zinc/17/31/19/344173119.db2.gz	KMRPGWFFMRSWRD-YUMQZZPRSA-N	0	0	177.203	0.405	10	30		ACEERN
C#CCN1C(=O)[C@@H]2CCC[C@H]2C1=O	160653660	344173258	/nfs/dbraw/zinc/17/32/58/344173258.db2.gz	KMRPGWFFMRSWRD-HTQZYQBOSA-N	0	0	177.203	0.405	10	30		ACEERN
C#CC(=O)[C@@H]1CCSC1	160693868	344174237	/nfs/dbraw/zinc/17/42/37/344174237.db2.gz	PKOJYOYKHWBFRH-ZCFIWIBFSA-N	0	0	140.207	0.942	10	30		ACEERN
C#CC(=O)c1cc(CC)nn1C	160701262	344174253	/nfs/dbraw/zinc/17/42/53/344174253.db2.gz	IKUGUPPJUZOWPW-UHFFFAOYSA-N	0	0	162.192	0.798	10	30		ACEERN
C#CC(=O)c1cnsn1	160693736	344174265	/nfs/dbraw/zinc/17/42/65/344174265.db2.gz	TUOJENZSMSWWED-UHFFFAOYSA-N	0	0	138.151	0.354	10	30		ACEERN
C#CC(=O)c1ccnnc1	160701945	344174334	/nfs/dbraw/zinc/17/43/34/344174334.db2.gz	NWGYJUWABBUGNA-UHFFFAOYSA-N	0	0	132.122	0.293	10	30		ACEERN
C#CC(=O)[C@H]1CCSC1	160693988	344174416	/nfs/dbraw/zinc/17/44/16/344174416.db2.gz	PKOJYOYKHWBFRH-LURJTMIESA-N	0	0	140.207	0.942	10	30		ACEERN
C#CC(=O)Cc1c(C)nn(C)c1C	160700012	344174455	/nfs/dbraw/zinc/17/44/55/344174455.db2.gz	IROFSRQFIOVXHN-UHFFFAOYSA-N	0	0	176.219	0.782	10	30		ACEERN
C#CC(=O)C[C@H]1CCS(=O)(=O)C1	160695049	344174593	/nfs/dbraw/zinc/17/45/93/344174593.db2.gz	ZAFXIJGVDWMUOK-SSDOTTSWSA-N	0	0	186.232	0.014	10	30		ACEERN
C#CC(=O)c1snnc1C	160699016	344174547	/nfs/dbraw/zinc/17/45/47/344174547.db2.gz	DZRXFJHHLPYKRZ-UHFFFAOYSA-N	0	0	152.178	0.662	10	30		ACEERN
C#CC(=O)c1cc(C)nn1C	160704322	344174562	/nfs/dbraw/zinc/17/45/62/344174562.db2.gz	OSOIXHDGTAHRRK-UHFFFAOYSA-N	0	0	148.165	0.544	10	30		ACEERN
C#CC(=O)c1ccnn1C	160695211	344174619	/nfs/dbraw/zinc/17/46/19/344174619.db2.gz	DQQGUJRXLCVEKU-UHFFFAOYSA-N	0	0	134.138	0.236	10	30		ACEERN
C#CC(=O)C[C@@H]1CCS(=O)(=O)C1	160694922	344174634	/nfs/dbraw/zinc/17/46/34/344174634.db2.gz	ZAFXIJGVDWMUOK-ZETCQYMHSA-N	0	0	186.232	0.014	10	30		ACEERN
C#CC(=O)c1cnns1	160696371	344174637	/nfs/dbraw/zinc/17/46/37/344174637.db2.gz	WSCXYIRMGQRMGI-UHFFFAOYSA-N	0	0	138.151	0.354	10	30		ACEERN
C#CC(=O)c1cnc(C)cn1	160693173	344174640	/nfs/dbraw/zinc/17/46/40/344174640.db2.gz	HYIQMLCDJQRRNE-UHFFFAOYSA-N	0	0	146.149	0.601	10	30		ACEERN
C#CC(=O)c1cc(C)nnc1C	160702629	344174651	/nfs/dbraw/zinc/17/46/51/344174651.db2.gz	YMZOCAQKNBZZTK-UHFFFAOYSA-N	0	0	160.176	0.909	10	30		ACEERN
C#CC(=O)c1cccnc1OC	160712181	344174877	/nfs/dbraw/zinc/17/48/77/344174877.db2.gz	DWLKXWXCHCAZHS-UHFFFAOYSA-N	0	0	161.160	0.906	10	30		ACEERN
C#CC(=O)c1snnc1CC	160713115	344174900	/nfs/dbraw/zinc/17/49/00/344174900.db2.gz	QYLBFAKSXQHVOZ-UHFFFAOYSA-N	0	0	166.205	0.916	10	30		ACEERN
C#CC(=O)c1cnn(C)c1C	160708303	344174918	/nfs/dbraw/zinc/17/49/18/344174918.db2.gz	HQMHOSYDDQLGIW-UHFFFAOYSA-N	0	0	148.165	0.544	10	30		ACEERN
C#CC(=O)CCSC	160711530	344174948	/nfs/dbraw/zinc/17/49/48/344174948.db2.gz	RDDGAQOIPOQETH-UHFFFAOYSA-N	0	0	128.196	0.942	10	30		ACEERN
C#CC(=O)c1c(C)nn(C)c1C	160711339	344175006	/nfs/dbraw/zinc/17/50/06/344175006.db2.gz	YGZKXRQNSONGSA-UHFFFAOYSA-N	0	0	162.192	0.853	10	30		ACEERN
C#CC(=O)COC(C)C	160707461	344175092	/nfs/dbraw/zinc/17/50/92/344175092.db2.gz	PHSYXLDHONCXBS-UHFFFAOYSA-N	0	0	126.155	0.614	10	30		ACEERN
C#CC(=O)c1csnn1	160712313	344175108	/nfs/dbraw/zinc/17/51/08/344175108.db2.gz	ZKBSSSNOAIKWRK-UHFFFAOYSA-N	0	0	138.151	0.354	10	30		ACEERN
C=C[C@H](O)c1cc(C)nn1C	160741538	344176408	/nfs/dbraw/zinc/17/64/08/344176408.db2.gz	OQLNHYNINYQXSS-QMMMGPOBSA-N	0	0	152.197	0.948	10	30		ACEERN
C=C[C@H](O)COC(C)C	160752707	344176604	/nfs/dbraw/zinc/17/66/04/344176604.db2.gz	MVVWLERZQFBLFC-ZETCQYMHSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@@H](O)COC(C)C	160752577	344176675	/nfs/dbraw/zinc/17/66/75/344176675.db2.gz	MVVWLERZQFBLFC-SSDOTTSWSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@@H](O)c1cc(C)nn1C	160741411	344176698	/nfs/dbraw/zinc/17/66/98/344176698.db2.gz	OQLNHYNINYQXSS-MRVPVSSYSA-N	0	0	152.197	0.948	10	30		ACEERN
CO[C@H](C)C(=O)N[C@H]1CCC[C@@H]1C#N	160812226	344178163	/nfs/dbraw/zinc/17/81/63/344178163.db2.gz	ZULOARFXDKTFLT-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1C#N	160811975	344178390	/nfs/dbraw/zinc/17/83/90/344178390.db2.gz	ZULOARFXDKTFLT-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1C[C@]1(C#N)S(C)(=O)=O	160882891	344179598	/nfs/dbraw/zinc/17/95/98/344179598.db2.gz	PMVBQYIBBDEZFH-NTSWFWBYSA-N	0	0	159.210	0.333	10	30		ACEERN
C[C@@H]1C[C@]1(C#N)S(C)(=O)=O	160882776	344179735	/nfs/dbraw/zinc/17/97/35/344179735.db2.gz	PMVBQYIBBDEZFH-PHDIDXHHSA-N	0	0	159.210	0.333	10	30		ACEERN
COC(=O)[C@]1(C#N)C[C@H]1C	160880394	344179739	/nfs/dbraw/zinc/17/97/39/344179739.db2.gz	HBSNJKZTVUNEHB-VDTYLAMSSA-N	0	0	139.154	0.709	10	30		ACEERN
COC(=O)[C@@]1(C#N)C[C@@H]1C	160880811	344179742	/nfs/dbraw/zinc/17/97/42/344179742.db2.gz	HBSNJKZTVUNEHB-CAHLUQPWSA-N	0	0	139.154	0.709	10	30		ACEERN
CC[C@H]1C[C@]1(C#N)S(C)(=O)=O	160882360	344179758	/nfs/dbraw/zinc/17/97/58/344179758.db2.gz	ARJPVJHERMFRHT-NKWVEPMBSA-N	0	0	173.237	0.723	10	30		ACEERN
CC[C@@H]1C[C@]1(C#N)S(C)(=O)=O	160882239	344179796	/nfs/dbraw/zinc/17/97/96/344179796.db2.gz	ARJPVJHERMFRHT-RNFRBKRXSA-N	0	0	173.237	0.723	10	30		ACEERN
COC(=O)[C@@]1(C#N)C[C@H]1C	160880659	344179799	/nfs/dbraw/zinc/17/97/99/344179799.db2.gz	HBSNJKZTVUNEHB-IYSWYEEDSA-N	0	0	139.154	0.709	10	30		ACEERN
CC[C@H]1C[C@@]1(C#N)S(C)(=O)=O	160882107	344179856	/nfs/dbraw/zinc/17/98/56/344179856.db2.gz	ARJPVJHERMFRHT-BQBZGAKWSA-N	0	0	173.237	0.723	10	30		ACEERN
COC(=O)[C@]1(C#N)C[C@@H]1C	160880530	344179864	/nfs/dbraw/zinc/17/98/64/344179864.db2.gz	HBSNJKZTVUNEHB-FSPLSTOPSA-N	0	0	139.154	0.709	10	30		ACEERN
C[C@H]1C[C@@]1(C#N)S(C)(=O)=O	160882645	344179872	/nfs/dbraw/zinc/17/98/72/344179872.db2.gz	PMVBQYIBBDEZFH-WDSKDSINSA-N	0	0	159.210	0.333	10	30		ACEERN
C[C@@H]1C[C@@]1(C#N)S(C)(=O)=O	160882503	344179898	/nfs/dbraw/zinc/17/98/98/344179898.db2.gz	PMVBQYIBBDEZFH-RITPCOANSA-N	0	0	159.210	0.333	10	30		ACEERN
CC[C@@H]1C[C@@]1(C#N)S(C)(=O)=O	160881988	344179908	/nfs/dbraw/zinc/17/99/08/344179908.db2.gz	ARJPVJHERMFRHT-RQJHMYQMSA-N	0	0	173.237	0.723	10	30		ACEERN
C=CC(=O)c1cnns1	160930307	344180695	/nfs/dbraw/zinc/18/06/95/344180695.db2.gz	JJHJTAIWPGAWPZ-UHFFFAOYSA-N	0	0	140.167	0.907	10	30		ACEERN
C=CC(=O)C[C@@H]1CCS(=O)(=O)C1	160929361	344180765	/nfs/dbraw/zinc/18/07/65/344180765.db2.gz	HYICWXKJRRMWJF-ZETCQYMHSA-N	0	0	188.248	0.566	10	30		ACEERN
C=CC(=O)c1cnsn1	160928564	344180777	/nfs/dbraw/zinc/18/07/77/344180777.db2.gz	VOWUNFYQHQQPKY-UHFFFAOYSA-N	0	0	140.167	0.907	10	30		ACEERN
CC#CCCC(=O)c1cnn(C)c1N	160927416	344180802	/nfs/dbraw/zinc/18/08/02/344180802.db2.gz	LCXWKHCZXDNHEH-UHFFFAOYSA-N	0	0	191.234	0.989	10	30		ACEERN
C=CC(=O)C[C@H]1CCS(=O)(=O)C1	160929444	344180827	/nfs/dbraw/zinc/18/08/27/344180827.db2.gz	HYICWXKJRRMWJF-SSDOTTSWSA-N	0	0	188.248	0.566	10	30		ACEERN
CCN(CC#N)C[C@H](C)CO	160937572	344181092	/nfs/dbraw/zinc/18/10/92/344181092.db2.gz	GNXZHAAUWQPUTC-QMMMGPOBSA-N	0	0	156.229	0.460	10	30		ACEERN
C=CC(=O)c1ccnnc1	160932779	344181100	/nfs/dbraw/zinc/18/11/00/344181100.db2.gz	PHKAXQXOIKMGFC-UHFFFAOYSA-N	0	0	134.138	0.845	10	30		ACEERN
CCN(CC#N)C[C@@H](C)CO	160937441	344181259	/nfs/dbraw/zinc/18/12/59/344181259.db2.gz	GNXZHAAUWQPUTC-MRVPVSSYSA-N	0	0	156.229	0.460	10	30		ACEERN
C#CCCCN1C(=O)CCC1=O	161022017	344183587	/nfs/dbraw/zinc/18/35/87/344183587.db2.gz	GCDIGRDJEALTGK-UHFFFAOYSA-N	0	0	165.192	0.549	10	30		ACEERN
CC#CC[C@@H](N)c1cnns1	161042301	344183883	/nfs/dbraw/zinc/18/38/83/344183883.db2.gz	UENUEXJOWDRJPY-ZCFIWIBFSA-N	0	0	167.237	0.951	10	30		ACEERN
CC#CC[C@H](N)c1cnns1	161042186	344183927	/nfs/dbraw/zinc/18/39/27/344183927.db2.gz	UENUEXJOWDRJPY-LURJTMIESA-N	0	0	167.237	0.951	10	30		ACEERN
C#CCCCn1cnc(C)cc1=O	161045590	344183980	/nfs/dbraw/zinc/18/39/80/344183980.db2.gz	GSCPAHZTZWQHPS-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
C#CCCCN1C(=O)[C@H]2C[C@H]2C1=O	161071132	344184601	/nfs/dbraw/zinc/18/46/01/344184601.db2.gz	MCQJOTBSPARHRM-OCAPTIKFSA-N	0	0	177.203	0.405	10	30		ACEERN
C#CCCCNOCC	161090916	344184866	/nfs/dbraw/zinc/18/48/66/344184866.db2.gz	AVIACKUJNZYKGD-UHFFFAOYSA-N	0	0	127.187	0.941	10	30		ACEERN
C#CCCCN1CCO[C@H](C#N)C1	161122021	344185085	/nfs/dbraw/zinc/18/50/85/344185085.db2.gz	IDLNXYBWBDGMBA-SNVBAGLBSA-N	0	0	178.235	0.624	10	30		ACEERN
C#CCCCN1CCO[C@@H](C#N)C1	161122134	344185572	/nfs/dbraw/zinc/18/55/72/344185572.db2.gz	IDLNXYBWBDGMBA-JTQLQIEISA-N	0	0	178.235	0.624	10	30		ACEERN
CC#CCCn1nc(N)ccc1=O	161162895	344185952	/nfs/dbraw/zinc/18/59/52/344185952.db2.gz	NXDBBXPLAAQMSP-UHFFFAOYSA-N	0	0	177.207	0.239	10	30		ACEERN
C[C@](O)(C=O)CC1CC1	161167347	344186093	/nfs/dbraw/zinc/18/60/93/344186093.db2.gz	RKQISZCDOYXRKW-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
O=C[C@@H](O)CC1CC1	161166524	344186203	/nfs/dbraw/zinc/18/62/03/344186203.db2.gz	NJCVZHDWYWUMLY-LURJTMIESA-N	0	0	114.144	0.346	10	30		ACEERN
CC[C@@H](C#N)n1nc(N)ccc1=O	161160247	344186263	/nfs/dbraw/zinc/18/62/63/344186263.db2.gz	UMWRPKBNMFDJJO-LURJTMIESA-N	0	0	178.195	0.300	10	30		ACEERN
CC[C@H](C#N)n1nc(N)ccc1=O	161160334	344186290	/nfs/dbraw/zinc/18/62/90/344186290.db2.gz	UMWRPKBNMFDJJO-ZCFIWIBFSA-N	0	0	178.195	0.300	10	30		ACEERN
C[C@](O)(C=O)C1CCC1	161250944	344187579	/nfs/dbraw/zinc/18/75/79/344187579.db2.gz	SQKSMGLUINEUQV-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
C[C@@](O)(C=O)C1CCC1	161250852	344187761	/nfs/dbraw/zinc/18/77/61/344187761.db2.gz	SQKSMGLUINEUQV-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
O=C[C@H](O)C1CCC1	161250076	344187764	/nfs/dbraw/zinc/18/77/64/344187764.db2.gz	IWPNJTWABFOTDT-LURJTMIESA-N	0	0	114.144	0.346	10	30		ACEERN
O=C[C@@H](O)C1CCC1	161250008	344187813	/nfs/dbraw/zinc/18/78/13/344187813.db2.gz	IWPNJTWABFOTDT-ZCFIWIBFSA-N	0	0	114.144	0.346	10	30		ACEERN
C#CCCNC(=O)c1ccncc1O	161357879	344189773	/nfs/dbraw/zinc/18/97/73/344189773.db2.gz	OEBXKRNUICFAOV-UHFFFAOYSA-N	0	0	190.202	0.540	10	30		ACEERN
CN[C@H](C#N)c1cncs1	161409776	344190496	/nfs/dbraw/zinc/19/04/96/344190496.db2.gz	MYFZHXXOUJFXCM-RXMQYKEDSA-N	0	0	153.210	0.927	10	30		ACEERN
CN[C@H](C#N)c1nccs1	161409505	344190545	/nfs/dbraw/zinc/19/05/45/344190545.db2.gz	DVZLSAQTBHBJJJ-RXMQYKEDSA-N	0	0	153.210	0.927	10	30		ACEERN
CC#CCC[NH+]1CC(C(=O)[O-])C1	161406292	344190804	/nfs/dbraw/zinc/19/08/04/344190804.db2.gz	MMFKYERKGKNGJQ-UHFFFAOYSA-N	0	0	167.208	0.416	10	30		ACEERN
CN[C@@H](C#N)c1cncs1	161409652	344190839	/nfs/dbraw/zinc/19/08/39/344190839.db2.gz	MYFZHXXOUJFXCM-YFKPBYRVSA-N	0	0	153.210	0.927	10	30		ACEERN
CN[C@@H](C#N)c1nccs1	161409374	344190860	/nfs/dbraw/zinc/19/08/60/344190860.db2.gz	DVZLSAQTBHBJJJ-YFKPBYRVSA-N	0	0	153.210	0.927	10	30		ACEERN
C#CCN[C@H](C#N)c1cncs1	161437216	344191110	/nfs/dbraw/zinc/19/11/10/344191110.db2.gz	PTCWNNZEVFUYDO-SSDOTTSWSA-N	0	0	177.232	0.931	10	30		ACEERN
CC#CCC[C@@]1(C(=O)[O-])CC[NH2+]C1	161420950	344191257	/nfs/dbraw/zinc/19/12/57/344191257.db2.gz	OLRVKSAROZMRNA-SNVBAGLBSA-N	0	0	181.235	0.854	10	30		ACEERN
C#CCN[C@@H](C#N)c1cncs1	161437091	344191362	/nfs/dbraw/zinc/19/13/62/344191362.db2.gz	PTCWNNZEVFUYDO-ZETCQYMHSA-N	0	0	177.232	0.931	10	30		ACEERN
CC#CCC[C@]1(C(=O)[O-])CC[NH2+]C1	161420810	344191377	/nfs/dbraw/zinc/19/13/77/344191377.db2.gz	OLRVKSAROZMRNA-JTQLQIEISA-N	0	0	181.235	0.854	10	30		ACEERN
CC#CCC[C@H](O)C=O	161507016	344192286	/nfs/dbraw/zinc/19/22/86/344192286.db2.gz	TUKLPLFSNXAOQJ-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C=CC[C@H](N)c1nc(C)no1	161511525	344192415	/nfs/dbraw/zinc/19/24/15/344192415.db2.gz	CPEXRBNBKOGKBK-LURJTMIESA-N	0	0	153.185	0.954	10	30		ACEERN
CC#CCC[C@@H](O)C=O	161507128	344192561	/nfs/dbraw/zinc/19/25/61/344192561.db2.gz	TUKLPLFSNXAOQJ-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CC#CCC[C@@](C)(O)C=O	161508109	344192573	/nfs/dbraw/zinc/19/25/73/344192573.db2.gz	CAAHHVIVRYALSA-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
C#CCCNc1nccc(N)n1	161506959	344192624	/nfs/dbraw/zinc/19/26/24/344192624.db2.gz	CEABONCMSASIGY-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C=CC[C@@H](N)c1nc(C)no1	161511420	344192671	/nfs/dbraw/zinc/19/26/71/344192671.db2.gz	CPEXRBNBKOGKBK-ZCFIWIBFSA-N	0	0	153.185	0.954	10	30		ACEERN
CC#CCC[C@](C)(O)C=O	161508016	344192684	/nfs/dbraw/zinc/19/26/84/344192684.db2.gz	CAAHHVIVRYALSA-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
C#CC(C)(C)Nc1nccc(N)n1	161512393	344192703	/nfs/dbraw/zinc/19/27/03/344192703.db2.gz	CNGJTAOXCNRRSW-UHFFFAOYSA-N	0	0	176.223	0.883	10	30		ACEERN
N#CCN1CC[C@@H](CCO)C1	161579240	344193845	/nfs/dbraw/zinc/19/38/45/344193845.db2.gz	ORYNZDAUMYGBKP-QMMMGPOBSA-N	0	0	154.213	0.214	10	30		ACEERN
C=C(C)[C@H](N)C(=O)OC	161573201	344193863	/nfs/dbraw/zinc/19/38/63/344193863.db2.gz	CYQRPCVMMXCHGJ-YFKPBYRVSA-N	0	0	129.159	0.063	10	30		ACEERN
N#CCN1CC[C@H](CCO)C1	161579371	344194123	/nfs/dbraw/zinc/19/41/23/344194123.db2.gz	ORYNZDAUMYGBKP-MRVPVSSYSA-N	0	0	154.213	0.214	10	30		ACEERN
CC#CCCn1cc(N)cn1	161587067	344194143	/nfs/dbraw/zinc/19/41/43/344194143.db2.gz	XWAMQZAWRBSSPR-UHFFFAOYSA-N	0	0	149.197	0.879	10	30		ACEERN
C[C@H](C#N)CN(C)c1nccc(N)n1	161576782	344194165	/nfs/dbraw/zinc/19/41/65/344194165.db2.gz	FQQCTXVWBWNIHO-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
C[C@@H](C#N)CN(C)c1nccc(N)n1	161576905	344194258	/nfs/dbraw/zinc/19/42/58/344194258.db2.gz	FQQCTXVWBWNIHO-ZETCQYMHSA-N	0	0	191.238	0.655	10	30		ACEERN
CC#CCCN1CCN[C@@H](C)C1=O	161588190	344194369	/nfs/dbraw/zinc/19/43/69/344194369.db2.gz	WAFSDUMVKUWMDL-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
CC#CCCN1CCN[C@H](C)C1=O	161588064	344194500	/nfs/dbraw/zinc/19/45/00/344194500.db2.gz	WAFSDUMVKUWMDL-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C[C@@H](C#N)N(C)CC1(O)CCOCC1	161617207	344194851	/nfs/dbraw/zinc/19/48/51/344194851.db2.gz	DYVCLNLHDWQNPL-VIFPVBQESA-N	0	0	198.266	0.372	10	30		ACEERN
CNC(=NN)c1coc(C)c1	161630228	344194943	/nfs/dbraw/zinc/19/49/43/344194943.db2.gz	WPTKBUPRDIIWAW-UHFFFAOYSA-N	0	0	153.185	0.428	10	30		ACEERN
Cc1cc(C(=NN)NC2CC2)co1	161630753	344195270	/nfs/dbraw/zinc/19/52/70/344195270.db2.gz	UIXYALRGRJHBIT-UHFFFAOYSA-N	0	0	179.223	0.960	10	30		ACEERN
CCNC(=NN)c1coc(C)c1	161630363	344195323	/nfs/dbraw/zinc/19/53/23/344195323.db2.gz	DAYPYNBKYIIHRH-UHFFFAOYSA-N	0	0	167.212	0.818	10	30		ACEERN
C[C@H](C#N)N(C)CC1(O)CCOCC1	161617333	344195347	/nfs/dbraw/zinc/19/53/47/344195347.db2.gz	DYVCLNLHDWQNPL-SECBINFHSA-N	0	0	198.266	0.372	10	30		ACEERN
Cc1cc(C(N)=NN)co1	161631446	344195562	/nfs/dbraw/zinc/19/55/62/344195562.db2.gz	PXLHSANTSRREJS-UHFFFAOYSA-N	0	0	139.158	0.167	10	30		ACEERN
C#CCN(C)c1nccc(N)n1	161636787	344195579	/nfs/dbraw/zinc/19/55/79/344195579.db2.gz	UIDNZQOPBCEXMD-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
C#CC[C@H](C)Nc1nccc(N)n1	161668447	344195764	/nfs/dbraw/zinc/19/57/64/344195764.db2.gz	CZVJEWVYBOGWNP-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@@H](C)Nc1nccc(N)n1	161668557	344195930	/nfs/dbraw/zinc/19/59/30/344195930.db2.gz	CZVJEWVYBOGWNP-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C[C@@H]1C[C@@H](C#N)CO1	161677940	344196010	/nfs/dbraw/zinc/19/60/10/344196010.db2.gz	IRAUJNSPMPEGEW-RITPCOANSA-N	0	0	111.144	0.935	10	30		ACEERN
C[C@H]1C[C@@H](C#N)CO1	161678089	344196033	/nfs/dbraw/zinc/19/60/33/344196033.db2.gz	IRAUJNSPMPEGEW-WDSKDSINSA-N	0	0	111.144	0.935	10	30		ACEERN
C[C@H]1C[C@H](C#N)CO1	161677820	344196168	/nfs/dbraw/zinc/19/61/68/344196168.db2.gz	IRAUJNSPMPEGEW-NTSWFWBYSA-N	0	0	111.144	0.935	10	30		ACEERN
CC#CCC[C@@H]1CCC(=O)NC1=O	161692205	344196180	/nfs/dbraw/zinc/19/61/80/344196180.db2.gz	HICDMTLSOTTZDP-MRVPVSSYSA-N	0	0	179.219	0.843	10	30		ACEERN
C[C@@H]1C[C@H](C#N)CO1	161677689	344196184	/nfs/dbraw/zinc/19/61/84/344196184.db2.gz	IRAUJNSPMPEGEW-PHDIDXHHSA-N	0	0	111.144	0.935	10	30		ACEERN
CC#CCC[C@H]1CCC(=O)NC1=O	161692340	344196239	/nfs/dbraw/zinc/19/62/39/344196239.db2.gz	HICDMTLSOTTZDP-QMMMGPOBSA-N	0	0	179.219	0.843	10	30		ACEERN
C#CCOc1nccc(N)n1	161700766	344196375	/nfs/dbraw/zinc/19/63/75/344196375.db2.gz	QZRRAPXJXDGWBX-UHFFFAOYSA-N	0	0	149.153	0.071	10	30		ACEERN
CC#CCCNc1nccc(N)n1	161700346	344196430	/nfs/dbraw/zinc/19/64/30/344196430.db2.gz	KTBBHUZCGWSIEL-UHFFFAOYSA-N	0	0	176.223	0.884	10	30		ACEERN
C=CCOc1nccc(N)n1	161704348	344196717	/nfs/dbraw/zinc/19/67/17/344196717.db2.gz	PVPMIDSBITVPIX-UHFFFAOYSA-N	0	0	151.169	0.624	10	30		ACEERN
C#CC(C)(C)Oc1nccc(N)n1	161741071	344197016	/nfs/dbraw/zinc/19/70/16/344197016.db2.gz	ULICLDLBSJIUNC-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
C#CC(=O)Nc1ccnc(Cl)n1	161794781	344198246	/nfs/dbraw/zinc/19/82/46/344198246.db2.gz	DFVPWUJVRUXIDN-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
CC[C@@H]1CCN(C[C@H](N)C#N)C1	161814613	344198822	/nfs/dbraw/zinc/19/88/22/344198822.db2.gz	VRQYDXXAYDYYAB-RKDXNWHRSA-N	0	0	167.256	0.569	10	30		ACEERN
CC[C@H]1CCN(C[C@H](N)C#N)C1	161814721	344198919	/nfs/dbraw/zinc/19/89/19/344198919.db2.gz	VRQYDXXAYDYYAB-DTWKUNHWSA-N	0	0	167.256	0.569	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(C)C(=O)CS	161883114	344200045	/nfs/dbraw/zinc/20/00/45/344200045.db2.gz	ZWFUTZBNEQMFAM-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
C=C(Cl)CNc1ncc[nH]c1=O	161917050	344200408	/nfs/dbraw/zinc/20/04/08/344200408.db2.gz	VWOUMLSWYVFOIH-UHFFFAOYSA-N	0	0	185.614	0.934	10	30		ACEERN
C#CC[C@@H](N)c1nc(N(C)C)no1	161911162	344200509	/nfs/dbraw/zinc/20/05/09/344200509.db2.gz	IOFDXKMWTFUMMY-ZCFIWIBFSA-N	0	0	180.211	0.159	10	30		ACEERN
C#CC[C@@H](C)Nc1ncc[nH]c1=O	161934732	344200895	/nfs/dbraw/zinc/20/08/95/344200895.db2.gz	UVKLIXVSXXTLQY-SSDOTTSWSA-N	0	0	177.207	0.594	10	30		ACEERN
C#CC[C@H](C)Nc1ncc[nH]c1=O	161934608	344201052	/nfs/dbraw/zinc/20/10/52/344201052.db2.gz	UVKLIXVSXXTLQY-ZETCQYMHSA-N	0	0	177.207	0.594	10	30		ACEERN
C[C@H](CO)CN1CCC[C@@H]1C#N	161953393	344201289	/nfs/dbraw/zinc/20/12/89/344201289.db2.gz	LXNITTZNHIODMK-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](CO)CN1CCCC[C@@H]1C#N	161953711	344201391	/nfs/dbraw/zinc/20/13/91/344201391.db2.gz	MYGMTJUEGPXTQG-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
CC#CCC[C@H]1CCNC1=O	161991851	344201521	/nfs/dbraw/zinc/20/15/21/344201521.db2.gz	AZIBYUQTEUZIGD-QMMMGPOBSA-N	0	0	151.209	0.926	10	30		ACEERN
C[C@@H](CO)CN1CCCC[C@@H]1C#N	161953780	344201530	/nfs/dbraw/zinc/20/15/30/344201530.db2.gz	MYGMTJUEGPXTQG-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC#CCC[C@@H]1CCNC1=O	161991739	344201573	/nfs/dbraw/zinc/20/15/73/344201573.db2.gz	AZIBYUQTEUZIGD-MRVPVSSYSA-N	0	0	151.209	0.926	10	30		ACEERN
C[C@@H](CO)CN1CCC[C@@H]1C#N	161953498	344201627	/nfs/dbraw/zinc/20/16/27/344201627.db2.gz	LXNITTZNHIODMK-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
C=C(C)CC(=O)[C@H]1COCCO1	161998354	344202058	/nfs/dbraw/zinc/20/20/58/344202058.db2.gz	JHCVSCKQSCEEOH-SECBINFHSA-N	0	0	170.208	0.937	10	30		ACEERN
C=C(C)CC(=O)[C@@H]1COCCO1	161998260	344202244	/nfs/dbraw/zinc/20/22/44/344202244.db2.gz	JHCVSCKQSCEEOH-VIFPVBQESA-N	0	0	170.208	0.937	10	30		ACEERN
N#Cc1ccc(OC2COC2)c(N)c1	162008890	344202288	/nfs/dbraw/zinc/20/22/88/344202288.db2.gz	UPOGBZHIAONQLH-UHFFFAOYSA-N	0	0	190.202	0.918	10	30		ACEERN
COc1cccc(Cl)c1C(N)=NN	162060264	344202631	/nfs/dbraw/zinc/20/26/31/344202631.db2.gz	IZFPTVJOGYZOPY-UHFFFAOYSA-N	0	0	199.641	0.928	10	30		ACEERN
C[C@H]1C[C@H](C(=O)NCC#N)CO1	162079146	344203107	/nfs/dbraw/zinc/20/31/07/344203107.db2.gz	CLZUDUURAXITMI-BQBZGAKWSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)NCC#N)CO1	162079354	344203253	/nfs/dbraw/zinc/20/32/53/344203253.db2.gz	CLZUDUURAXITMI-NKWVEPMBSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)NCC#N)CO1	162079260	344203256	/nfs/dbraw/zinc/20/32/56/344203256.db2.gz	CLZUDUURAXITMI-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)NCC#N)CO1	162079034	344203433	/nfs/dbraw/zinc/20/34/33/344203433.db2.gz	CLZUDUURAXITMI-RQJHMYQMSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)CC#N)CO1	162106411	344203548	/nfs/dbraw/zinc/20/35/48/344203548.db2.gz	CLJVVTWUZMWSEQ-RQJHMYQMSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)CC#N)CO1	162106654	344203573	/nfs/dbraw/zinc/20/35/73/344203573.db2.gz	CLJVVTWUZMWSEQ-RNFRBKRXSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)C(C#N)C#N)CO1	162109625	344203594	/nfs/dbraw/zinc/20/35/94/344203594.db2.gz	WRVVPEOHWJVOIP-RQJHMYQMSA-N	0	0	178.191	0.644	10	30		ACEERN
C[C@H]1C[C@H](C(=O)C(C#N)C#N)CO1	162109755	344203721	/nfs/dbraw/zinc/20/37/21/344203721.db2.gz	WRVVPEOHWJVOIP-BQBZGAKWSA-N	0	0	178.191	0.644	10	30		ACEERN
C[C@H]1C[C@H](C(=O)CC#N)CO1	162106507	344203910	/nfs/dbraw/zinc/20/39/10/344203910.db2.gz	CLJVVTWUZMWSEQ-BQBZGAKWSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)CC#N)CO1	162106773	344203924	/nfs/dbraw/zinc/20/39/24/344203924.db2.gz	CLJVVTWUZMWSEQ-NKWVEPMBSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)C(C#N)C#N)CO1	162109865	344203928	/nfs/dbraw/zinc/20/39/28/344203928.db2.gz	WRVVPEOHWJVOIP-RNFRBKRXSA-N	0	0	178.191	0.644	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)C(C#N)C#N)CO1	162109953	344203960	/nfs/dbraw/zinc/20/39/60/344203960.db2.gz	WRVVPEOHWJVOIP-NKWVEPMBSA-N	0	0	178.191	0.644	10	30		ACEERN
C=C[C@@H](C)Nc1ncc[nH]c1=O	162171086	344204425	/nfs/dbraw/zinc/20/44/25/344204425.db2.gz	SQCHCEZEGBRAFY-ZCFIWIBFSA-N	0	0	165.196	0.756	10	30		ACEERN
C#CC[C@@H](O)c1cnsn1	162186153	344204791	/nfs/dbraw/zinc/20/47/91/344204791.db2.gz	QLCWUGGLMVCVQZ-ZCFIWIBFSA-N	0	0	154.194	0.595	10	30		ACEERN
C[C@H]1CC[C@H](COS(C)(=O)=O)O1	162200462	344204933	/nfs/dbraw/zinc/20/49/33/344204933.db2.gz	KQCJLVGVSZWTTD-NKWVEPMBSA-N	0	0	194.252	0.530	10	30		ACEERN
C#CC[C@H](O)c1cnsn1	162186020	344204996	/nfs/dbraw/zinc/20/49/96/344204996.db2.gz	QLCWUGGLMVCVQZ-LURJTMIESA-N	0	0	154.194	0.595	10	30		ACEERN
C#CC(=O)Nc1cncc(Cl)n1	162221098	344205326	/nfs/dbraw/zinc/20/53/26/344205326.db2.gz	OFCBOMURGRXRCQ-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
CCNC(=[NH+]N)[C@@H]1CO[C@H](C)C1	162367293	344206773	/nfs/dbraw/zinc/20/67/73/344206773.db2.gz	JEHQRPQUKVCZGA-RQJHMYQMSA-N	0	0	171.244	0.293	10	30		ACEERN
CC(C)NC(=[NH+]N)[C@@H]1CO[C@H](C)C1	162367963	344206860	/nfs/dbraw/zinc/20/68/60/344206860.db2.gz	YZJISIHFCCOXLW-SFYZADRCSA-N	0	0	185.271	0.682	10	30		ACEERN
C[C@@H]1C[C@@H](C(NC2CC2)=[NH+]N)CO1	162368726	344206939	/nfs/dbraw/zinc/20/69/39/344206939.db2.gz	FALZGKIFZPXMOP-RNFRBKRXSA-N	0	0	183.255	0.436	10	30		ACEERN
C[C@@H]1C[C@H](C(NC2CC2)=[NH+]N)CO1	162368473	344207016	/nfs/dbraw/zinc/20/70/16/344207016.db2.gz	FALZGKIFZPXMOP-RQJHMYQMSA-N	0	0	183.255	0.436	10	30		ACEERN
CC(C)NC(=[NH+]N)[C@@H]1CO[C@@H](C)C1	162368088	344207064	/nfs/dbraw/zinc/20/70/64/344207064.db2.gz	YZJISIHFCCOXLW-YUMQZZPRSA-N	0	0	185.271	0.682	10	30		ACEERN
C[C@H](CO)Sc1nnccc1C#N	162415924	344208098	/nfs/dbraw/zinc/20/80/98/344208098.db2.gz	PAYNEGAYUHVXIO-ZCFIWIBFSA-N	0	0	195.247	0.821	10	30		ACEERN
CC#CCNc1cccnn1	162497512	344208959	/nfs/dbraw/zinc/20/89/59/344208959.db2.gz	NEZNQVKKMLMUGG-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C[C@]1(C(=O)NO)CCCS1	162523300	344209522	/nfs/dbraw/zinc/20/95/22/344209522.db2.gz	OOKVDVOBKGGTEP-ZCFIWIBFSA-N	0	0	161.226	0.778	10	30		ACEERN
C#C[C@@H](C)Nc1nccnc1C#N	162547610	344209838	/nfs/dbraw/zinc/20/98/38/344209838.db2.gz	CYFCMWUOJZZWBJ-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
C#C[C@H](C)Nc1nccnc1C#N	162547475	344209873	/nfs/dbraw/zinc/20/98/73/344209873.db2.gz	CYFCMWUOJZZWBJ-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
CC#CCNCc1csnn1	162732561	344212538	/nfs/dbraw/zinc/21/25/38/344212538.db2.gz	NDYMPVMNSAYZFJ-UHFFFAOYSA-N	0	0	167.237	0.651	10	30		ACEERN
Cc1nc([C@@H](N)C#N)cs1	162764560	344213589	/nfs/dbraw/zinc/21/35/89/344213589.db2.gz	LXSSLKJGNRCWMT-YFKPBYRVSA-N	0	0	153.210	0.975	10	30		ACEERN
Cc1nc([C@H](N)C#N)cs1	162764453	344213747	/nfs/dbraw/zinc/21/37/47/344213747.db2.gz	LXSSLKJGNRCWMT-RXMQYKEDSA-N	0	0	153.210	0.975	10	30		ACEERN
CC(C)[C@@H](O)CC=O	162792017	344213869	/nfs/dbraw/zinc/21/38/69/344213869.db2.gz	WEXQDARJRCYKPU-LURJTMIESA-N	0	0	116.160	0.592	10	30		ACEERN
CC(C)[C@H](O)CC=O	162791903	344213927	/nfs/dbraw/zinc/21/39/27/344213927.db2.gz	WEXQDARJRCYKPU-ZCFIWIBFSA-N	0	0	116.160	0.592	10	30		ACEERN
O=CC[C@@H](O)c1ccccn1	162793007	344213973	/nfs/dbraw/zinc/21/39/73/344213973.db2.gz	XZVYQTSKGXISCV-MRVPVSSYSA-N	0	0	151.165	0.704	10	30		ACEERN
O=CC[C@H](O)c1ccncc1	162794132	344214040	/nfs/dbraw/zinc/21/40/40/344214040.db2.gz	HFFSDVOHPFJHEX-QMMMGPOBSA-N	0	0	151.165	0.704	10	30		ACEERN
O=CCC1(O)CCOCC1	162790462	344214065	/nfs/dbraw/zinc/21/40/65/344214065.db2.gz	SZNXTXVLPXBDMX-UHFFFAOYSA-N	0	0	144.170	0.117	10	30		ACEERN
O=CC[C@@H](O)c1ccncc1	162794041	344214082	/nfs/dbraw/zinc/21/40/82/344214082.db2.gz	HFFSDVOHPFJHEX-MRVPVSSYSA-N	0	0	151.165	0.704	10	30		ACEERN
O=CC[C@H](O)c1ccccn1	162793149	344214100	/nfs/dbraw/zinc/21/41/00/344214100.db2.gz	XZVYQTSKGXISCV-QMMMGPOBSA-N	0	0	151.165	0.704	10	30		ACEERN
N#Cc1cc(F)cc(CNN)c1	162863751	344215124	/nfs/dbraw/zinc/21/51/24/344215124.db2.gz	YFCVZJBQBUURNR-UHFFFAOYSA-N	0	0	165.171	0.661	10	30		ACEERN
C[C@@H](N/C(N)=[NH+]/O)C(C)(C)C	162899573	344215923	/nfs/dbraw/zinc/21/59/23/344215923.db2.gz	XQRMIEYGYZSJMT-RXMQYKEDSA-N	0	0	159.233	0.715	10	30		ACEERN
C[C@H](N/C(N)=[NH+]/O)C(C)(C)C	162899461	344215928	/nfs/dbraw/zinc/21/59/28/344215928.db2.gz	XQRMIEYGYZSJMT-YFKPBYRVSA-N	0	0	159.233	0.715	10	30		ACEERN
N#CCCNC(=O)c1ccncc1O	162937160	344216442	/nfs/dbraw/zinc/21/64/42/344216442.db2.gz	SBMCTBSCCRBOGE-UHFFFAOYSA-N	0	0	191.190	0.431	10	30		ACEERN
N#Cc1cccc(/C=C(/[NH3+])C(=O)[O-])c1	162979083	344217251	/nfs/dbraw/zinc/21/72/51/344217251.db2.gz	MEERJRQSPFVOAP-WEVVVXLNSA-N	0	0	188.186	0.942	10	30		ACEERN
Cn1ccc(CC=O)n1	163013614	344218094	/nfs/dbraw/zinc/21/80/94/344218094.db2.gz	ZPPNHRULEWUIGD-UHFFFAOYSA-N	0	0	124.143	0.162	10	30		ACEERN
C=C(C)CN(C)C(N)=O	163085499	344219140	/nfs/dbraw/zinc/21/91/40/344219140.db2.gz	BAPCRPAPTHUZJH-UHFFFAOYSA-N	0	0	128.175	0.573	10	30		ACEERN
C[C@H](CN/C(N)=[NH+]/O)C(C)(C)C	163182238	344219620	/nfs/dbraw/zinc/21/96/20/344219620.db2.gz	PJJODZPYEHXYLC-ZCFIWIBFSA-N	0	0	173.260	0.962	10	30		ACEERN
C#Cc1cccc(NS(N)(=O)=O)c1	163213325	344220444	/nfs/dbraw/zinc/22/04/44/344220444.db2.gz	DTHHXBLGULJJSZ-UHFFFAOYSA-N	0	0	196.231	0.283	10	30		ACEERN
C#CCCCN1CCNC[C@H]1C#N	163197127	344220452	/nfs/dbraw/zinc/22/04/52/344220452.db2.gz	BTUNPWHBJHVXCZ-SNVBAGLBSA-N	0	0	177.251	0.197	10	30		ACEERN
C#CCCCN1CCNC[C@@H]1C#N	163197006	344220578	/nfs/dbraw/zinc/22/05/78/344220578.db2.gz	BTUNPWHBJHVXCZ-JTQLQIEISA-N	0	0	177.251	0.197	10	30		ACEERN
C#CC[NH2+][C@H]1C[C@@H](O)C1(C)C	163300334	344221387	/nfs/dbraw/zinc/22/13/87/344221387.db2.gz	AWKCJVOILUKFFG-JGVFFNPUSA-N	0	0	153.225	0.369	10	30		ACEERN
C#CC[NH2+][C@H]1C[C@H](O)C1(C)C	163300110	344221456	/nfs/dbraw/zinc/22/14/56/344221456.db2.gz	AWKCJVOILUKFFG-YUMQZZPRSA-N	0	0	153.225	0.369	10	30		ACEERN
C#CC[NH2+][C@@H]1C[C@H](O)C1(C)C	163300002	344221565	/nfs/dbraw/zinc/22/15/65/344221565.db2.gz	AWKCJVOILUKFFG-SFYZADRCSA-N	0	0	153.225	0.369	10	30		ACEERN
C#CC[NH2+][C@@H]1C[C@@H](O)C1(C)C	163300216	344221661	/nfs/dbraw/zinc/22/16/61/344221661.db2.gz	AWKCJVOILUKFFG-HTQZYQBOSA-N	0	0	153.225	0.369	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1OCC[C@@H]1C	163345813	344222449	/nfs/dbraw/zinc/22/24/49/344222449.db2.gz	ZPPUXDSSSAWFIN-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1OCC[C@H]1C	163345597	344222435	/nfs/dbraw/zinc/22/24/35/344222435.db2.gz	ZPPUXDSSSAWFIN-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCCNC(=O)[C@H]1OCC[C@H]1C	163345465	344222460	/nfs/dbraw/zinc/22/24/60/344222460.db2.gz	ZPPUXDSSSAWFIN-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCCNC(=O)C1CC1	163346714	344222742	/nfs/dbraw/zinc/22/27/42/344222742.db2.gz	CRSNFXACDQDRMK-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
N/C(=N/O)c1cc(F)cc(CO)c1	163394813	344223162	/nfs/dbraw/zinc/22/31/62/344223162.db2.gz	ZBIPNCNUCYICRC-UHFFFAOYSA-N	0	0	184.170	0.413	10	30		ACEERN
N#CCNCc1cncs1	163415153	344223819	/nfs/dbraw/zinc/22/38/19/344223819.db2.gz	AXCLKCSAGLWZOH-UHFFFAOYSA-N	0	0	153.210	0.756	10	30		ACEERN
N#CCCN1C(=O)[C@H]2CCC[C@H]2C1=O	163508988	344224084	/nfs/dbraw/zinc/22/40/84/344224084.db2.gz	OPXUVKQYKDKCIO-OCAPTIKFSA-N	0	0	192.218	0.685	10	30		ACEERN
C#CCCN1C(=O)[C@H]2CCC[C@@H]2C1=O	163510959	344224113	/nfs/dbraw/zinc/22/41/13/344224113.db2.gz	ZCEKMRRXJBRMNN-IUCAKERBSA-N	0	0	191.230	0.795	10	30		ACEERN
N#CCCN1C(=O)[C@@H]2CCC[C@H]2C1=O	163508922	344224124	/nfs/dbraw/zinc/22/41/24/344224124.db2.gz	OPXUVKQYKDKCIO-HTQZYQBOSA-N	0	0	192.218	0.685	10	30		ACEERN
COC[C@H](C)[C@H](N)C#N	163473817	344224150	/nfs/dbraw/zinc/22/41/50/344224150.db2.gz	QBOWNKAZOPOETR-NTSWFWBYSA-N	0	0	128.175	0.120	10	30		ACEERN
COC[C@H](C)[C@@H](N)C#N	163473975	344224184	/nfs/dbraw/zinc/22/41/84/344224184.db2.gz	QBOWNKAZOPOETR-WDSKDSINSA-N	0	0	128.175	0.120	10	30		ACEERN
C#CCCN1C(=O)[C@H]2CCC[C@H]2C1=O	163510856	344224188	/nfs/dbraw/zinc/22/41/88/344224188.db2.gz	ZCEKMRRXJBRMNN-DTORHVGOSA-N	0	0	191.230	0.795	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CCC[C@H]2C1=O	163511004	344224286	/nfs/dbraw/zinc/22/42/86/344224286.db2.gz	ZCEKMRRXJBRMNN-RKDXNWHRSA-N	0	0	191.230	0.795	10	30		ACEERN
COC[C@@H](C)[C@@H](N)C#N	163474067	344224326	/nfs/dbraw/zinc/22/43/26/344224326.db2.gz	QBOWNKAZOPOETR-RITPCOANSA-N	0	0	128.175	0.120	10	30		ACEERN
COC[C@@H](C)[C@H](N)C#N	163473883	344224341	/nfs/dbraw/zinc/22/43/41/344224341.db2.gz	QBOWNKAZOPOETR-PHDIDXHHSA-N	0	0	128.175	0.120	10	30		ACEERN
Cn1nccc1C#CCCCO	163522106	344224461	/nfs/dbraw/zinc/22/44/61/344224461.db2.gz	PEJZMDPHBDNWOV-UHFFFAOYSA-N	0	0	164.208	0.544	10	30		ACEERN
Cn1cc(C#CCCCO)cn1	163519736	344224500	/nfs/dbraw/zinc/22/45/00/344224500.db2.gz	QSFDJPCDJSEBNH-UHFFFAOYSA-N	0	0	164.208	0.544	10	30		ACEERN
OCCCC#Cc1cnccn1	163522828	344224601	/nfs/dbraw/zinc/22/46/01/344224601.db2.gz	IAJATCPHFQEHCT-UHFFFAOYSA-N	0	0	162.192	0.601	10	30		ACEERN
Cc1nn(C)cc1C#CCCCO	163542322	344224711	/nfs/dbraw/zinc/22/47/11/344224711.db2.gz	GYFGEHVUASYWSV-UHFFFAOYSA-N	0	0	178.235	0.853	10	30		ACEERN
C#CCCCN1CCN(C)C1=O	163569113	344225035	/nfs/dbraw/zinc/22/50/35/344225035.db2.gz	XRVKAYNWPPKECS-UHFFFAOYSA-N	0	0	166.224	0.767	10	30		ACEERN
C#CCCCn1cc(N)cn1	163586063	344225049	/nfs/dbraw/zinc/22/50/49/344225049.db2.gz	IEWCABQKHLQEHN-UHFFFAOYSA-N	0	0	149.197	0.879	10	30		ACEERN
C#CCCCN1CCOCC1=O	163572553	344225113	/nfs/dbraw/zinc/22/51/13/344225113.db2.gz	IZRKPNIJYUPOFG-UHFFFAOYSA-N	0	0	167.208	0.259	10	30		ACEERN
C#CCCCn1ccn(C)c1=O	163573625	344225269	/nfs/dbraw/zinc/22/52/69/344225269.db2.gz	PEXINVZUTGPDPC-UHFFFAOYSA-N	0	0	164.208	0.600	10	30		ACEERN
C[C@@H](C(=O)NO)C1CC1	163600329	344225622	/nfs/dbraw/zinc/22/56/22/344225622.db2.gz	WZZNOIXWZHBELP-SCSAIBSYSA-N	0	0	129.159	0.538	10	30		ACEERN
C#CCCCN1CCNC(C)(C)C1=O	163587027	344225760	/nfs/dbraw/zinc/22/57/60/344225760.db2.gz	XUOCHIXXWJYKJA-UHFFFAOYSA-N	0	0	194.278	0.610	10	30		ACEERN
C[C@H](C(=O)NO)C1CC1	163600201	344225774	/nfs/dbraw/zinc/22/57/74/344225774.db2.gz	WZZNOIXWZHBELP-BYPYZUCNSA-N	0	0	129.159	0.538	10	30		ACEERN
C#CCCCN1C(=O)NC(=O)C1(C)C	163650502	344226448	/nfs/dbraw/zinc/22/64/48/344226448.db2.gz	VPGUKFOARTZKRC-UHFFFAOYSA-N	0	0	194.234	0.730	10	30		ACEERN
C#CCCNC(=O)c1ccc(F)cn1	163679760	344226857	/nfs/dbraw/zinc/22/68/57/344226857.db2.gz	RSEPINCUAIVADW-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C#C[C@H](NC)c1csnn1	163713873	344227227	/nfs/dbraw/zinc/22/72/27/344227227.db2.gz	CYEUDYQOWSNWDW-YFKPBYRVSA-N	0	0	153.210	0.432	10	30		ACEERN
C#C[C@@H](NC)c1csnn1	163714006	344227282	/nfs/dbraw/zinc/22/72/82/344227282.db2.gz	CYEUDYQOWSNWDW-RXMQYKEDSA-N	0	0	153.210	0.432	10	30		ACEERN
C#C[C@@H](N)c1snnc1CC	163710592	344227428	/nfs/dbraw/zinc/22/74/28/344227428.db2.gz	IFMOCMRYYLSNOT-RXMQYKEDSA-N	0	0	167.237	0.734	10	30		ACEERN
N#CCCn1cnc(C#N)c1C#N	163720968	344227631	/nfs/dbraw/zinc/22/76/31/344227631.db2.gz	UEFLTPYKCZOAEM-UHFFFAOYSA-N	0	0	171.163	0.540	10	30		ACEERN
C#C[C@H](N)c1csnn1	163721253	344227662	/nfs/dbraw/zinc/22/76/62/344227662.db2.gz	BPGSCTZIFHADKY-BYPYZUCNSA-N	0	0	139.183	0.171	10	30		ACEERN
C#C[C@@H](N)c1csnn1	163721349	344227738	/nfs/dbraw/zinc/22/77/38/344227738.db2.gz	BPGSCTZIFHADKY-SCSAIBSYSA-N	0	0	139.183	0.171	10	30		ACEERN
CNC(=O)NCC(C)(C)C#N	163728188	344227796	/nfs/dbraw/zinc/22/77/96/344227796.db2.gz	GJQIKILSAKEMTD-UHFFFAOYSA-N	0	0	155.201	0.465	10	30		ACEERN
C#C[C@@H](NC)c1cnsn1	163722789	344227882	/nfs/dbraw/zinc/22/78/82/344227882.db2.gz	CUWFHOPKIKFQKH-RXMQYKEDSA-N	0	0	153.210	0.432	10	30		ACEERN
C[C@@H]([C@@H](C)O)n1cnc(C#N)c1C#N	163721272	344227907	/nfs/dbraw/zinc/22/79/07/344227907.db2.gz	RMTLBTPIXKZPJP-NKWVEPMBSA-N	0	0	190.206	0.568	10	30		ACEERN
C[C@H](O)[C@@H](C)n1cnc(C#N)c1C#N	163721587	344227917	/nfs/dbraw/zinc/22/79/17/344227917.db2.gz	RMTLBTPIXKZPJP-RQJHMYQMSA-N	0	0	190.206	0.568	10	30		ACEERN
C[C@H](O)[C@H](C)n1cnc(C#N)c1C#N	163721474	344228065	/nfs/dbraw/zinc/22/80/65/344228065.db2.gz	RMTLBTPIXKZPJP-BQBZGAKWSA-N	0	0	190.206	0.568	10	30		ACEERN
C#C[C@H](NC)c1cnsn1	163722686	344228067	/nfs/dbraw/zinc/22/80/67/344228067.db2.gz	CUWFHOPKIKFQKH-YFKPBYRVSA-N	0	0	153.210	0.432	10	30		ACEERN
C[C@@H](O)[C@@H](C)n1cnc(C#N)c1C#N	163721366	344228108	/nfs/dbraw/zinc/22/81/08/344228108.db2.gz	RMTLBTPIXKZPJP-RNFRBKRXSA-N	0	0	190.206	0.568	10	30		ACEERN
C#C[C@@H](NC)c1cnc(C)cn1	163732623	344228398	/nfs/dbraw/zinc/22/83/98/344228398.db2.gz	FTYBETGROLKEJS-MRVPVSSYSA-N	0	0	161.208	0.679	10	30		ACEERN
C#C[C@H](NC)c1cnc(C)cn1	163732716	344228460	/nfs/dbraw/zinc/22/84/60/344228460.db2.gz	FTYBETGROLKEJS-QMMMGPOBSA-N	0	0	161.208	0.679	10	30		ACEERN
CC(C)(C#N)CNS(C)(=O)=O	163737560	344228541	/nfs/dbraw/zinc/22/85/41/344228541.db2.gz	GLUWKTZNXUYOKU-UHFFFAOYSA-N	0	0	176.241	0.085	10	30		ACEERN
C#C[C@@H](N)c1cnsn1	163754323	344229165	/nfs/dbraw/zinc/22/91/65/344229165.db2.gz	TUOGDDTWNDKQCJ-SCSAIBSYSA-N	0	0	139.183	0.171	10	30		ACEERN
C#C[C@H](NC)c1snnc1C	163744125	344228893	/nfs/dbraw/zinc/22/88/93/344228893.db2.gz	ZZJGRYONWVXJOA-LURJTMIESA-N	0	0	167.237	0.740	10	30		ACEERN
C#C[C@H](N)c1cnsn1	163754191	344228939	/nfs/dbraw/zinc/22/89/39/344228939.db2.gz	TUOGDDTWNDKQCJ-BYPYZUCNSA-N	0	0	139.183	0.171	10	30		ACEERN
C#C[C@H](N)c1cnns1	163761968	344228968	/nfs/dbraw/zinc/22/89/68/344228968.db2.gz	QOXSMWKKCLASDU-BYPYZUCNSA-N	0	0	139.183	0.171	10	30		ACEERN
C#C[C@@H](NCC)c1csnn1	163758456	344228979	/nfs/dbraw/zinc/22/89/79/344228979.db2.gz	KBASAFXPCWXPCD-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@@H](NCC)c1cnns1	163746910	344229036	/nfs/dbraw/zinc/22/90/36/344229036.db2.gz	GUBJFHKQYBDQPE-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@H](NCC)c1csnn1	163758345	344229071	/nfs/dbraw/zinc/22/90/71/344229071.db2.gz	KBASAFXPCWXPCD-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@H](NCC)c1cnns1	163746799	344229082	/nfs/dbraw/zinc/22/90/82/344229082.db2.gz	GUBJFHKQYBDQPE-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@@H](NC)c1snnc1C	163744012	344229096	/nfs/dbraw/zinc/22/90/96/344229096.db2.gz	ZZJGRYONWVXJOA-ZCFIWIBFSA-N	0	0	167.237	0.740	10	30		ACEERN
C#C[C@@H](N)c1cnns1	163762049	344229154	/nfs/dbraw/zinc/22/91/54/344229154.db2.gz	QOXSMWKKCLASDU-SCSAIBSYSA-N	0	0	139.183	0.171	10	30		ACEERN
C#C[C@@H](N)c1cnc(C)cn1	163769590	344229531	/nfs/dbraw/zinc/22/95/31/344229531.db2.gz	YABNBPQKPXTJCO-SSDOTTSWSA-N	0	0	147.181	0.418	10	30		ACEERN
C#C[C@H](NCC)c1cnsn1	163767097	344229687	/nfs/dbraw/zinc/22/96/87/344229687.db2.gz	JUZOQNUNBVGTNS-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@H](N)c1snnc1C	163783544	344229756	/nfs/dbraw/zinc/22/97/56/344229756.db2.gz	QNFYASVGDAKVKL-YFKPBYRVSA-N	0	0	153.210	0.480	10	30		ACEERN
C#C[C@@H](N)c1snnc1C	163783427	344229765	/nfs/dbraw/zinc/22/97/65/344229765.db2.gz	QNFYASVGDAKVKL-RXMQYKEDSA-N	0	0	153.210	0.480	10	30		ACEERN
C#C[C@H](N)c1cnc(C)cn1	163769692	344229780	/nfs/dbraw/zinc/22/97/80/344229780.db2.gz	YABNBPQKPXTJCO-ZETCQYMHSA-N	0	0	147.181	0.418	10	30		ACEERN
C#C[C@@H](NCC)c1cnsn1	163767223	344229787	/nfs/dbraw/zinc/22/97/87/344229787.db2.gz	JUZOQNUNBVGTNS-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#C[C@@H](NC)c1cnns1	163787597	344230317	/nfs/dbraw/zinc/23/03/17/344230317.db2.gz	KGNDSCBJJQWGAO-RXMQYKEDSA-N	0	0	153.210	0.432	10	30		ACEERN
CO[C@@H](C)C(=O)N1CCCC[C@@H]1C#N	163826491	344230607	/nfs/dbraw/zinc/23/06/07/344230607.db2.gz	IVDKAIRQZGEZIJ-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
CO[C@H](C)C(=O)N1CCCC[C@@H]1C#N	163826598	344230644	/nfs/dbraw/zinc/23/06/44/344230644.db2.gz	IVDKAIRQZGEZIJ-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CO[C@H](C)C(=O)N1CCCC[C@H]1C#N	163826858	344230779	/nfs/dbraw/zinc/23/07/79/344230779.db2.gz	IVDKAIRQZGEZIJ-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
CO[C@@H](C)C(=O)N1CCC[C@@H]1C#N	163826021	344230813	/nfs/dbraw/zinc/23/08/13/344230813.db2.gz	RTIJNTKFOVHCPR-JGVFFNPUSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H](C)C(=O)N1CCCC[C@H]1C#N	163826724	344230876	/nfs/dbraw/zinc/23/08/76/344230876.db2.gz	IVDKAIRQZGEZIJ-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CO[C@H](C)C(=O)N1CCC[C@@H]1C#N	163826139	344230877	/nfs/dbraw/zinc/23/08/77/344230877.db2.gz	RTIJNTKFOVHCPR-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@H](C)C(=O)N(C)[C@@H](C)C#N	163824787	344230881	/nfs/dbraw/zinc/23/08/81/344230881.db2.gz	CLTQIAFSOPMXIT-NKWVEPMBSA-N	0	0	170.212	0.392	10	30		ACEERN
CO[C@H](C)C(=O)N(C)[C@H](C)C#N	163824912	344230886	/nfs/dbraw/zinc/23/08/86/344230886.db2.gz	CLTQIAFSOPMXIT-RNFRBKRXSA-N	0	0	170.212	0.392	10	30		ACEERN
CO[C@@H](C)C(=O)N(C)[C@@H](C)C#N	163825043	344230891	/nfs/dbraw/zinc/23/08/91/344230891.db2.gz	CLTQIAFSOPMXIT-BQBZGAKWSA-N	0	0	170.212	0.392	10	30		ACEERN
CO[C@@H](C)C(=O)N(C)[C@H](C)C#N	163825141	344230900	/nfs/dbraw/zinc/23/09/00/344230900.db2.gz	CLTQIAFSOPMXIT-RQJHMYQMSA-N	0	0	170.212	0.392	10	30		ACEERN
CO[C@H](C)C(=O)N1CCC[C@H]1C#N	163826361	344230911	/nfs/dbraw/zinc/23/09/11/344230911.db2.gz	RTIJNTKFOVHCPR-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H](C)C(=O)N1CCC[C@H]1C#N	163826252	344230921	/nfs/dbraw/zinc/23/09/21/344230921.db2.gz	RTIJNTKFOVHCPR-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
CON=C(N)CC(C)C	163866258	344231691	/nfs/dbraw/zinc/23/16/91/344231691.db2.gz	XJOCSAKIHDAJPL-UHFFFAOYSA-N	0	0	130.191	0.951	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1OCC[C@H]1C	163871479	344231726	/nfs/dbraw/zinc/23/17/26/344231726.db2.gz	LIIVRAOJUIZFPY-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
C=C[C@@H](NC)c1csnn1	163855595	344231806	/nfs/dbraw/zinc/23/18/06/344231806.db2.gz	YJHVYXJTWIBSFU-RXMQYKEDSA-N	0	0	155.226	0.985	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1OCC[C@H]1C	163871647	344231818	/nfs/dbraw/zinc/23/18/18/344231818.db2.gz	LIIVRAOJUIZFPY-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)N(C)CC#N	163874671	344232239	/nfs/dbraw/zinc/23/22/39/344232239.db2.gz	DAWMYOHYZJNTSQ-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1OCC[C@H]1C	163880940	344232292	/nfs/dbraw/zinc/23/22/92/344232292.db2.gz	DHRUHDWBOUTBCZ-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1OCC[C@H]1C	163880737	344232392	/nfs/dbraw/zinc/23/23/92/344232392.db2.gz	DHRUHDWBOUTBCZ-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C=C[C@@H](N)c1cnns1	163894006	344232611	/nfs/dbraw/zinc/23/26/11/344232611.db2.gz	ADLQYFLKWBPKBO-SCSAIBSYSA-N	0	0	141.199	0.724	10	30		ACEERN
C=C[C@H](N)c1cnns1	163893882	344232834	/nfs/dbraw/zinc/23/28/34/344232834.db2.gz	ADLQYFLKWBPKBO-BYPYZUCNSA-N	0	0	141.199	0.724	10	30		ACEERN
C=C[C@@H](NC)c1cnns1	163914457	344233489	/nfs/dbraw/zinc/23/34/89/344233489.db2.gz	HGBQMEZRIZVVPJ-RXMQYKEDSA-N	0	0	155.226	0.985	10	30		ACEERN
C#CCN(O)C(C)C	164075873	344236328	/nfs/dbraw/zinc/23/63/28/344236328.db2.gz	WQOPZTOWFMJBKX-UHFFFAOYSA-N	0	0	113.160	0.719	10	30		ACEERN
C[C@@H](CC#N)N(C)C#N	168203697	344324601	/nfs/dbraw/zinc/32/46/01/344324601.db2.gz	YXBLOXFBDUCZFG-LURJTMIESA-N	0	0	123.159	0.701	10	30		ACEERN
CO[C@@H](C)c1nc(C#N)c(N)o1	163979144	344234429	/nfs/dbraw/zinc/23/44/29/344234429.db2.gz	NLKROMMZBPYUPU-BYPYZUCNSA-N	0	0	167.168	0.836	10	30		ACEERN
CO[C@H](C)c1nc(C#N)c(N)o1	163979252	344234538	/nfs/dbraw/zinc/23/45/38/344234538.db2.gz	NLKROMMZBPYUPU-SCSAIBSYSA-N	0	0	167.168	0.836	10	30		ACEERN
C=C(Cl)CNC(=O)CS	164000577	344234876	/nfs/dbraw/zinc/23/48/76/344234876.db2.gz	HARHGASESCUDCP-UHFFFAOYSA-N	0	0	165.645	0.785	10	30		ACEERN
CO[C@@H](C)Cn1ccnc1C#N	164030429	344235439	/nfs/dbraw/zinc/23/54/39/344235439.db2.gz	BQZDQFWVNZKLNP-ZETCQYMHSA-N	0	0	165.196	0.790	10	30		ACEERN
CO[C@H](C)Cn1ccnc1C#N	164030500	344235484	/nfs/dbraw/zinc/23/54/84/344235484.db2.gz	BQZDQFWVNZKLNP-SSDOTTSWSA-N	0	0	165.196	0.790	10	30		ACEERN
CCN(CC#N)C[C@@H](C)OC	164052712	344235684	/nfs/dbraw/zinc/23/56/84/344235684.db2.gz	GRDRFAOIKMLXQH-MRVPVSSYSA-N	0	0	156.229	0.867	10	30		ACEERN
C=C[C@@H](C)NC(=O)CC#N	164045775	344235726	/nfs/dbraw/zinc/23/57/26/344235726.db2.gz	MAZWVVIVZOAOJV-ZCFIWIBFSA-N	0	0	138.170	0.591	10	30		ACEERN
CO[C@H](C)CN(C)CC#N	164054076	344235730	/nfs/dbraw/zinc/23/57/30/344235730.db2.gz	BXMLISHXRYVZRI-SSDOTTSWSA-N	0	0	142.202	0.477	10	30		ACEERN
CO[C@H](C)CCC(=O)N[C@H](C)C#N	164046764	344235744	/nfs/dbraw/zinc/23/57/44/344235744.db2.gz	IUTVGAVWRFXEKE-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CO[C@@H](C)CN(C)CC#N	164053967	344235748	/nfs/dbraw/zinc/23/57/48/344235748.db2.gz	BXMLISHXRYVZRI-ZETCQYMHSA-N	0	0	142.202	0.477	10	30		ACEERN
C=C[C@H](C)NC(=O)CC#N	164045697	344235755	/nfs/dbraw/zinc/23/57/55/344235755.db2.gz	MAZWVVIVZOAOJV-LURJTMIESA-N	0	0	138.170	0.591	10	30		ACEERN
CO[C@@H](C)CCC(=O)N[C@H](C)C#N	164046693	344235811	/nfs/dbraw/zinc/23/58/11/344235811.db2.gz	IUTVGAVWRFXEKE-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
CCN(CC#N)C[C@H](C)OC	164052833	344235966	/nfs/dbraw/zinc/23/59/66/344235966.db2.gz	GRDRFAOIKMLXQH-QMMMGPOBSA-N	0	0	156.229	0.867	10	30		ACEERN
CO[C@H](C)CCC(=O)NCC#N	164086860	344236940	/nfs/dbraw/zinc/23/69/40/344236940.db2.gz	FHEJRANIXPZPAU-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CO[C@@H](C)CCC(=O)NCC#N	164086732	344237081	/nfs/dbraw/zinc/23/70/81/344237081.db2.gz	FHEJRANIXPZPAU-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
N#Cc1cc(N)cnc1N1CCCO1	164145180	344237822	/nfs/dbraw/zinc/23/78/22/344237822.db2.gz	ANPDZCYVNGJENO-UHFFFAOYSA-N	0	0	190.206	0.677	10	30		ACEERN
N#Cc1ccnc(N2CCCO2)c1N	164142133	344237954	/nfs/dbraw/zinc/23/79/54/344237954.db2.gz	SHFNSMLKKWSKCC-UHFFFAOYSA-N	0	0	190.206	0.677	10	30		ACEERN
CN(C(=O)CS)C1CCC1	164162594	344238439	/nfs/dbraw/zinc/23/84/39/344238439.db2.gz	JJZIZVHSNOIYCB-UHFFFAOYSA-N	0	0	159.254	0.927	10	30		ACEERN
C[C@]1(O)CCCN(C(=O)CS)C1	164186391	344238919	/nfs/dbraw/zinc/23/89/19/344238919.db2.gz	OGYSUVDOICABTK-QMMMGPOBSA-N	0	0	189.280	0.290	10	30		ACEERN
C[C@@]1(O)CCCN(C(=O)CS)C1	164186506	344238978	/nfs/dbraw/zinc/23/89/78/344238978.db2.gz	OGYSUVDOICABTK-MRVPVSSYSA-N	0	0	189.280	0.290	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)NCC#N	164209554	344239238	/nfs/dbraw/zinc/23/92/38/344239238.db2.gz	XXNYFBHNCLEAAL-NKWVEPMBSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)NCC#N	164209212	344239420	/nfs/dbraw/zinc/23/94/20/344239420.db2.gz	XXNYFBHNCLEAAL-RQJHMYQMSA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@H]1CCO[C@@H]1C(=O)NCC#N	164209331	344239421	/nfs/dbraw/zinc/23/94/21/344239421.db2.gz	XXNYFBHNCLEAAL-BQBZGAKWSA-N	0	0	168.196	0.051	10	30		ACEERN
C#CCOC1CCC(O)CC1	164208889	344239442	/nfs/dbraw/zinc/23/94/42/344239442.db2.gz	OCWDNUHEYOSNJT-UHFFFAOYSA-N	0	0	154.209	0.940	10	30		ACEERN
C[C@@H]1CCO[C@H]1C(=O)NCC#N	164209437	344239452	/nfs/dbraw/zinc/23/94/52/344239452.db2.gz	XXNYFBHNCLEAAL-RNFRBKRXSA-N	0	0	168.196	0.051	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1OCC[C@H]1C	164213808	344239615	/nfs/dbraw/zinc/23/96/15/344239615.db2.gz	NEWPRPUNGIRUSY-BDAKNGLRSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1OCC[C@H]1C	164214043	344239643	/nfs/dbraw/zinc/23/96/43/344239643.db2.gz	NEWPRPUNGIRUSY-RKDXNWHRSA-N	0	0	195.262	0.939	10	30		ACEERN
N#CCOC1CCC(O)CC1	164211595	344239716	/nfs/dbraw/zinc/23/97/16/344239716.db2.gz	NPFGCUUMUISSNW-UHFFFAOYSA-N	0	0	155.197	0.830	10	30		ACEERN
C=CCS(=O)(=O)N1CCCO1	164238448	344239844	/nfs/dbraw/zinc/23/98/44/344239844.db2.gz	BDISOZRFHJJVSI-UHFFFAOYSA-N	0	0	177.225	0.140	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1OCC[C@@H]1C	164213926	344239897	/nfs/dbraw/zinc/23/98/97/344239897.db2.gz	NEWPRPUNGIRUSY-IUCAKERBSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1OCC[C@@H]1C	164214159	344239934	/nfs/dbraw/zinc/23/99/34/344239934.db2.gz	NEWPRPUNGIRUSY-DTWKUNHWSA-N	0	0	195.262	0.939	10	30		ACEERN
C#CC1(O)CCC(OC)CC1	164314464	344241309	/nfs/dbraw/zinc/24/13/09/344241309.db2.gz	LWDNFJBDXVNRIS-UHFFFAOYSA-N	0	0	154.209	0.940	10	30		ACEERN
CCOc1nnc2ccc(C#N)cn12	164333385	344241669	/nfs/dbraw/zinc/24/16/69/344241669.db2.gz	RANRSZSCNRTDLK-UHFFFAOYSA-N	0	0	188.190	1.000	10	30		ACEERN
CNC(=S)N(C)[C@@H](C)CC#N	164322797	344241696	/nfs/dbraw/zinc/24/16/96/344241696.db2.gz	RCTJJOKUWQMLGQ-LURJTMIESA-N	0	0	171.269	0.725	10	30		ACEERN
CNC(=S)N(C)[C@H](C)CC#N	164322917	344241721	/nfs/dbraw/zinc/24/17/21/344241721.db2.gz	RCTJJOKUWQMLGQ-ZCFIWIBFSA-N	0	0	171.269	0.725	10	30		ACEERN
Cc1nnc2cc(C#N)ccn12	164333986	344241795	/nfs/dbraw/zinc/24/17/95/344241795.db2.gz	JFADSVUJHQBZOD-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CC#CCCNC(=O)CS	164371510	344243800	/nfs/dbraw/zinc/24/38/00/344243800.db2.gz	OLEAGHHAKUMZSM-UHFFFAOYSA-N	0	0	157.238	0.446	10	30		ACEERN
C#CCCNc1nnc(C)c(C)n1	164498807	344245527	/nfs/dbraw/zinc/24/55/27/344245527.db2.gz	JMHGBEMYOAGEPE-UHFFFAOYSA-N	0	0	176.223	0.924	10	30		ACEERN
C#C[C@H](C)Nc1nnccc1C#N	164467654	344245561	/nfs/dbraw/zinc/24/55/61/344245561.db2.gz	MHQLIBDFXGRDBG-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
C#C[C@@H](C)Nc1nnccc1C#N	164467762	344245773	/nfs/dbraw/zinc/24/57/73/344245773.db2.gz	MHQLIBDFXGRDBG-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
CC#CCCNC(=O)CSC	164585002	344247306	/nfs/dbraw/zinc/24/73/06/344247306.db2.gz	DMTUNVNFQZYSCR-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
NN=C(N)Nc1cccc(F)c1F	164591072	344247230	/nfs/dbraw/zinc/24/72/30/344247230.db2.gz	UAXOZDZFAVRIDN-UHFFFAOYSA-N	0	0	186.165	0.565	10	30		ACEERN
C#CCNC(=O)c1ccc(F)cn1	164583616	344247246	/nfs/dbraw/zinc/24/72/46/344247246.db2.gz	GMZUVNUBJGGFRA-UHFFFAOYSA-N	0	0	178.166	0.584	10	30		ACEERN
Cc1ccc(F)cc1NC(N)N=N	164585889	344247279	/nfs/dbraw/zinc/24/72/79/344247279.db2.gz	UOVVZPBEPNOSTH-UHFFFAOYSA-N	0	0	182.202	0.734	10	30		ACEERN
N#CCCCNC(=O)c1ccnnc1	164610758	344247738	/nfs/dbraw/zinc/24/77/38/344247738.db2.gz	NCWAVHDUUZJWGB-UHFFFAOYSA-N	0	0	190.206	0.510	10	30		ACEERN
Cc1cccc(F)c1NC(N)=[NH+]N	164602809	344247744	/nfs/dbraw/zinc/24/77/44/344247744.db2.gz	MMVFYPUGRIHLHO-UHFFFAOYSA-N	0	0	182.202	0.734	10	30		ACEERN
C[C@@H](C#N)Cn1cnc(C#N)c1C#N	164671941	344248967	/nfs/dbraw/zinc/24/89/67/344248967.db2.gz	MGLPNRVAXVRPTL-ZETCQYMHSA-N	0	0	185.190	0.786	10	30		ACEERN
C[C@H](C#N)Cn1cnc(C#N)c1C#N	164671826	344248982	/nfs/dbraw/zinc/24/89/82/344248982.db2.gz	MGLPNRVAXVRPTL-SSDOTTSWSA-N	0	0	185.190	0.786	10	30		ACEERN
N#CCCCn1cnc(C#N)c1C#N	164671459	344249140	/nfs/dbraw/zinc/24/91/40/344249140.db2.gz	DPDFTVLMKMNBQW-UHFFFAOYSA-N	0	0	185.190	0.930	10	30		ACEERN
COC[C@@H](C)n1cnc(C#N)c1C#N	164681726	344249483	/nfs/dbraw/zinc/24/94/83/344249483.db2.gz	PJXYRVPFVVQCAT-SSDOTTSWSA-N	0	0	190.206	0.834	10	30		ACEERN
COC[C@H](C)n1cnc(C#N)c1C#N	164681605	344249538	/nfs/dbraw/zinc/24/95/38/344249538.db2.gz	PJXYRVPFVVQCAT-ZETCQYMHSA-N	0	0	190.206	0.834	10	30		ACEERN
CCOCn1cnc(C#N)c1C#N	164681214	344249776	/nfs/dbraw/zinc/24/97/76/344249776.db2.gz	FQNSUYFFGQAKPY-UHFFFAOYSA-N	0	0	176.179	0.620	10	30		ACEERN
CNC(N=N)N1CCC(C)(C)CC1	164703000	344249947	/nfs/dbraw/zinc/24/99/47/344249947.db2.gz	UQSABODVSWQRRS-UHFFFAOYSA-N	0	0	184.287	0.558	10	30		ACEERN
N#Cc1ccc(C(N)=O)c(F)c1	164698364	344250036	/nfs/dbraw/zinc/25/00/36/344250036.db2.gz	DUEDRJQDBMKSBA-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
C=C[C@H](O)c1ccnn1C	164743801	344251289	/nfs/dbraw/zinc/25/12/89/344251289.db2.gz	WLBJIZMGEJPNSJ-ZETCQYMHSA-N	0	0	138.170	0.640	10	30		ACEERN
C=C[C@@H](O)c1ccnn1C	164743665	344251473	/nfs/dbraw/zinc/25/14/73/344251473.db2.gz	WLBJIZMGEJPNSJ-SSDOTTSWSA-N	0	0	138.170	0.640	10	30		ACEERN
CC[C@@H]1CCN(C(N=N)NC)C1	164771665	344251711	/nfs/dbraw/zinc/25/17/11/344251711.db2.gz	CBEZUPUDMDFAIJ-SSDOTTSWSA-N	0	0	170.260	0.167	10	30		ACEERN
CC[C@H]1CCN(C(N=N)NC)C1	164771788	344251834	/nfs/dbraw/zinc/25/18/34/344251834.db2.gz	CBEZUPUDMDFAIJ-ZETCQYMHSA-N	0	0	170.260	0.167	10	30		ACEERN
CC[C@@H]1CC[C@H](C)N1C(N=N)NC	164764871	344251919	/nfs/dbraw/zinc/25/19/19/344251919.db2.gz	GZCQVGSTXIHHIV-JGVFFNPUSA-N	0	0	184.287	0.698	10	30		ACEERN
Cn1nccc1[C@H]1CC(=O)C=CO1	164795112	344252532	/nfs/dbraw/zinc/25/25/32/344252532.db2.gz	NJOGCLJLLUQDNN-SECBINFHSA-N	0	0	178.191	0.964	10	30		ACEERN
Cn1nccc1[C@@H]1CC(=O)C=CO1	164794997	344252593	/nfs/dbraw/zinc/25/25/93/344252593.db2.gz	NJOGCLJLLUQDNN-VIFPVBQESA-N	0	0	178.191	0.964	10	30		ACEERN
Cc1c[nH]c(OC[C@H]2CO2)n1	164830083	344252948	/nfs/dbraw/zinc/25/29/48/344252948.db2.gz	ODVLVIHWERFNKW-ZCFIWIBFSA-N	0	0	154.169	0.496	10	30		ACEERN
Cc1c[nH]c(OC[C@@H]2CO2)n1	164829969	344253104	/nfs/dbraw/zinc/25/31/04/344253104.db2.gz	ODVLVIHWERFNKW-LURJTMIESA-N	0	0	154.169	0.496	10	30		ACEERN
CCNC(Nc1cccnc1)=[NH+]N	164851625	344253420	/nfs/dbraw/zinc/25/34/20/344253420.db2.gz	BGINNFUIOXADHH-UHFFFAOYSA-N	0	0	179.227	0.333	10	30		ACEERN
C#C[C@@H](C)Nc1nccc(OC)n1	164853145	344253488	/nfs/dbraw/zinc/25/34/88/344253488.db2.gz	DGKITNYIVNWPOS-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@H](C)Nc1nccc(OC)n1	164853045	344253580	/nfs/dbraw/zinc/25/35/80/344253580.db2.gz	DGKITNYIVNWPOS-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@H](C)Nc1cnc(C#N)cn1	164868589	344253864	/nfs/dbraw/zinc/25/38/64/344253864.db2.gz	CDDQDELVYRYMOI-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
C#C[C@H](C)Nc1cccnn1	164871140	344253899	/nfs/dbraw/zinc/25/38/99/344253899.db2.gz	LHKQQGMQLWUUMJ-ZETCQYMHSA-N	0	0	147.181	0.910	10	30		ACEERN
C#C[C@@H](C)Nc1cccnn1	164871269	344253902	/nfs/dbraw/zinc/25/39/02/344253902.db2.gz	LHKQQGMQLWUUMJ-SSDOTTSWSA-N	0	0	147.181	0.910	10	30		ACEERN
C#C[C@@H](C)Nc1cnc(C#N)cn1	164868706	344253933	/nfs/dbraw/zinc/25/39/33/344253933.db2.gz	CDDQDELVYRYMOI-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
C[C@H](NCC#N)[C@@H](C)CO	164903266	344254105	/nfs/dbraw/zinc/25/41/05/344254105.db2.gz	KURKPMOTTQWLJK-BQBZGAKWSA-N	0	0	142.202	0.116	10	30		ACEERN
C[C@@H](CO)[C@@H](C)NCC#N	164903032	344254151	/nfs/dbraw/zinc/25/41/51/344254151.db2.gz	KURKPMOTTQWLJK-NKWVEPMBSA-N	0	0	142.202	0.116	10	30		ACEERN
C[C@H](CO)[C@H](C)NCC#N	164903384	344254202	/nfs/dbraw/zinc/25/42/02/344254202.db2.gz	KURKPMOTTQWLJK-RQJHMYQMSA-N	0	0	142.202	0.116	10	30		ACEERN
C[C@H](CO)[C@@H](C)NCC#N	164903154	344254343	/nfs/dbraw/zinc/25/43/43/344254343.db2.gz	KURKPMOTTQWLJK-RNFRBKRXSA-N	0	0	142.202	0.116	10	30		ACEERN
C[C@@H](NCC#N)[C@H]1CCOC1	164920265	344254522	/nfs/dbraw/zinc/25/45/22/344254522.db2.gz	HAZFBNOMQSXGMB-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H](CO)[C@@H](C)NC(=O)CC#N	164924925	344254580	/nfs/dbraw/zinc/25/45/80/344254580.db2.gz	HZAPTUVMURTSHX-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@H](NC(=O)CC#N)[C@@H](C)CO	164925044	344254601	/nfs/dbraw/zinc/25/46/01/344254601.db2.gz	HZAPTUVMURTSHX-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
C/[N+]([O-])=C/c1ccc([N+](=O)[O-])o1	164933063	344254607	/nfs/dbraw/zinc/25/46/07/344254607.db2.gz	YBUUBGXIHMFQDH-DAXSKMNVSA-N	0	0	171.132	0.638	10	30		ACEERN
C[C@H]1C[C@H]1CNC(=O)CC#N	164923164	344254613	/nfs/dbraw/zinc/25/46/13/344254613.db2.gz	KOCBPXWEVBBELX-BQBZGAKWSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@H](NCC#N)[C@@H]1CCOC1	164919911	344254616	/nfs/dbraw/zinc/25/46/16/344254616.db2.gz	HAZFBNOMQSXGMB-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CC#CCCNC(N)=O	164929137	344254695	/nfs/dbraw/zinc/25/46/95/344254695.db2.gz	BGDVHPDEMAYGIR-UHFFFAOYSA-N	0	0	126.159	0.068	10	30		ACEERN
C[C@@H](NCC#N)[C@@H]1CCOC1	164920035	344254714	/nfs/dbraw/zinc/25/47/14/344254714.db2.gz	HAZFBNOMQSXGMB-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H]1C[C@@H]1CNC(=O)CC#N	164922913	344254792	/nfs/dbraw/zinc/25/47/92/344254792.db2.gz	KOCBPXWEVBBELX-NKWVEPMBSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@@H](CO)[C@@H](C)NC(=O)CC#N	164924792	344254869	/nfs/dbraw/zinc/25/48/69/344254869.db2.gz	HZAPTUVMURTSHX-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@H](CO)[C@H](C)NC(=O)CC#N	164925173	344254906	/nfs/dbraw/zinc/25/49/06/344254906.db2.gz	HZAPTUVMURTSHX-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@H](NCC#N)[C@H]1CCOC1	164920142	344254909	/nfs/dbraw/zinc/25/49/09/344254909.db2.gz	HAZFBNOMQSXGMB-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
O=c1c2ccnn2ccn1CCS	164963451	344255637	/nfs/dbraw/zinc/25/56/37/344255637.db2.gz	XKXGVTOEWZIZDL-UHFFFAOYSA-N	0	0	195.247	0.426	10	30		ACEERN
CC#CCCn1cnccc1=O	164970151	344256319	/nfs/dbraw/zinc/25/63/19/344256319.db2.gz	CUDJFPLNEUEEHF-UHFFFAOYSA-N	0	0	162.192	0.657	10	30		ACEERN
C[C@H](C#N)NC(=O)COC(C)(C)C	165008162	344256447	/nfs/dbraw/zinc/25/64/47/344256447.db2.gz	DNRXQGPGFZLJEA-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
CN(CC#N)C(=O)COC(C)(C)C	165008536	344256773	/nfs/dbraw/zinc/25/67/73/344256773.db2.gz	CBTPJYNWJLJGJN-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
Cc1ccoc1/C(N)=N/O	165056147	344257350	/nfs/dbraw/zinc/25/73/50/344257350.db2.gz	AYFXSJFXXKCSRC-UHFFFAOYSA-N	0	0	140.142	0.683	10	30		ACEERN
C#CCn1ccnc(Cl)c1=O	165090995	344257914	/nfs/dbraw/zinc/25/79/14/344257914.db2.gz	NYWJECBJNQAUHF-UHFFFAOYSA-N	0	0	168.583	0.530	10	30		ACEERN
CC#CCn1ccnc(Cl)c1=O	165079377	344258076	/nfs/dbraw/zinc/25/80/76/344258076.db2.gz	DNFDRJPNLNBXPF-UHFFFAOYSA-N	0	0	182.610	0.920	10	30		ACEERN
Cc1ccc(N/C(N)=N/O)cn1	165078598	344258098	/nfs/dbraw/zinc/25/80/98/344258098.db2.gz	UOMAEIYYGHAAMX-UHFFFAOYSA-N	0	0	166.184	0.506	10	30		ACEERN
C[C@@H]1C[C@@H](C)O[C@H](C#N)CN1	165070460	344258112	/nfs/dbraw/zinc/25/81/12/344258112.db2.gz	YAXNVMXMNZKENK-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCCn1ccnc(Cl)c1=O	165080035	344258156	/nfs/dbraw/zinc/25/81/56/344258156.db2.gz	TUEHFWNMLMWIRP-UHFFFAOYSA-N	0	0	182.610	0.920	10	30		ACEERN
C[C@H]1C[C@@H](C)NC[C@@H](C#N)O1	165070259	344258158	/nfs/dbraw/zinc/25/81/58/344258158.db2.gz	YAXNVMXMNZKENK-GJMOJQLCSA-N	0	0	154.213	0.665	10	30		ACEERN
C#C[C@@H](C)Nc1cc(N)ncn1	165116375	344258243	/nfs/dbraw/zinc/25/82/43/344258243.db2.gz	FWXABOZYIJEUCN-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#CC[C@H](C)Nc1cc(N)ncn1	165113964	344258282	/nfs/dbraw/zinc/25/82/82/344258282.db2.gz	AHDQBJOEFRQXAN-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@@H](C)Nc1cc(N)ncn1	165114094	344258345	/nfs/dbraw/zinc/25/83/45/344258345.db2.gz	AHDQBJOEFRQXAN-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CCNc1cc(N)ncn1	165105864	344258371	/nfs/dbraw/zinc/25/83/71/344258371.db2.gz	ROYLKMMHDFZAJL-UHFFFAOYSA-N	0	0	148.169	0.104	10	30		ACEERN
C#CC(C)(C)Nc1cc(N)ncn1	165106279	344258391	/nfs/dbraw/zinc/25/83/91/344258391.db2.gz	WOVBQTSEMKABGQ-UHFFFAOYSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CCN(C)c1cc(N)ncn1	165111599	344258415	/nfs/dbraw/zinc/25/84/15/344258415.db2.gz	IFXLUANMBCRMHJ-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
CC#CCCNc1cc(N)ncn1	165115744	344258486	/nfs/dbraw/zinc/25/84/86/344258486.db2.gz	VVIJZSUPFSDMPM-UHFFFAOYSA-N	0	0	176.223	0.884	10	30		ACEERN
N#CCn1ccnc(Cl)c1=O	165101344	344258530	/nfs/dbraw/zinc/25/85/30/344258530.db2.gz	NBUGIXGNTXWVDO-UHFFFAOYSA-N	0	0	169.571	0.420	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CCC1	165220388	344260003	/nfs/dbraw/zinc/26/00/03/344260003.db2.gz	BFKKUAJHPXVGNY-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cccn1C	165223104	344260096	/nfs/dbraw/zinc/26/00/96/344260096.db2.gz	ICYWLSONALDSFA-QMMMGPOBSA-N	0	0	176.219	0.777	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CC1	165248614	344260451	/nfs/dbraw/zinc/26/04/51/344260451.db2.gz	BAVCBKFNLOJQHT-ZCFIWIBFSA-N	0	0	137.182	0.534	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@H](C)O1	165241610	344260519	/nfs/dbraw/zinc/26/05/19/344260519.db2.gz	JTYGPSQANJOFHU-CIUDSAMLSA-N	0	0	181.235	0.692	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@@H](C)O1	165241490	344260522	/nfs/dbraw/zinc/26/05/22/344260522.db2.gz	JTYGPSQANJOFHU-YIZRAAEISA-N	0	0	181.235	0.692	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CC1	165248511	344260560	/nfs/dbraw/zinc/26/05/60/344260560.db2.gz	BAVCBKFNLOJQHT-LURJTMIESA-N	0	0	137.182	0.534	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@H](C)O1	165241369	344260561	/nfs/dbraw/zinc/26/05/61/344260561.db2.gz	JTYGPSQANJOFHU-XHNCKOQMSA-N	0	0	181.235	0.692	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cnoc1C	165276628	344260901	/nfs/dbraw/zinc/26/09/01/344260901.db2.gz	GJBJQOMMYWNTIP-ZCFIWIBFSA-N	0	0	178.191	0.735	10	30		ACEERN
C#C[C@H](C)NC(=O)CSC	165257375	344260961	/nfs/dbraw/zinc/26/09/61/344260961.db2.gz	AKVADGULPJZVNT-LURJTMIESA-N	0	0	157.238	0.487	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccccn1	165257765	344261000	/nfs/dbraw/zinc/26/10/00/344261000.db2.gz	DHOMSQJGAWJMPI-MRVPVSSYSA-N	0	0	174.203	0.833	10	30		ACEERN
C#C[C@@H](C)NC(=O)CSC	165257505	344261122	/nfs/dbraw/zinc/26/11/22/344261122.db2.gz	AKVADGULPJZVNT-ZCFIWIBFSA-N	0	0	157.238	0.487	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cnccn1	165259237	344261136	/nfs/dbraw/zinc/26/11/36/344261136.db2.gz	FYYOCLZEILQHSN-SSDOTTSWSA-N	0	0	175.191	0.228	10	30		ACEERN
C#C[C@H](C)NC(=O)/C=C/C	165297670	344261562	/nfs/dbraw/zinc/26/15/62/344261562.db2.gz	AGUWYLOSHWPARX-KNIZRNDPSA-N	0	0	137.182	0.700	10	30		ACEERN
C#C[C@@H](C)NC(=O)/C=C/C	165297800	344261567	/nfs/dbraw/zinc/26/15/67/344261567.db2.gz	AGUWYLOSHWPARX-PTYLAXBQSA-N	0	0	137.182	0.700	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccnnc1	165317187	344261725	/nfs/dbraw/zinc/26/17/25/344261725.db2.gz	OEEXOIMTQWHZDX-SSDOTTSWSA-N	0	0	175.191	0.228	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1OCC[C@H]1C	165323002	344261729	/nfs/dbraw/zinc/26/17/29/344261729.db2.gz	BJCUZMARQQFYKW-HRDYMLBCSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1oncc1C	165306919	344261775	/nfs/dbraw/zinc/26/17/75/344261775.db2.gz	SFOBUZLLUFZFFC-SSDOTTSWSA-N	0	0	178.191	0.735	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@]1(C)CCCO1	165320316	344261803	/nfs/dbraw/zinc/26/18/03/344261803.db2.gz	WSAFKSHSLIHUSC-WCBMZHEXSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@]1(C)CCCO1	165320196	344261812	/nfs/dbraw/zinc/26/18/12/344261812.db2.gz	WSAFKSHSLIHUSC-SCZZXKLOSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccnnc1	165317061	344261818	/nfs/dbraw/zinc/26/18/18/344261818.db2.gz	OEEXOIMTQWHZDX-ZETCQYMHSA-N	0	0	175.191	0.228	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@]1(C)CCCO1	165320419	344261939	/nfs/dbraw/zinc/26/19/39/344261939.db2.gz	WSAFKSHSLIHUSC-PSASIEDQSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1OCC[C@@H]1C	165323111	344261942	/nfs/dbraw/zinc/26/19/42/344261942.db2.gz	BJCUZMARQQFYKW-XHNCKOQMSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1OCC[C@H]1C	165322772	344261985	/nfs/dbraw/zinc/26/19/85/344261985.db2.gz	BJCUZMARQQFYKW-VGMNWLOBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](C)NC(=O)c1oncc1C	165306807	344262014	/nfs/dbraw/zinc/26/20/14/344262014.db2.gz	SFOBUZLLUFZFFC-ZETCQYMHSA-N	0	0	178.191	0.735	10	30		ACEERN
N#Cc1cc(N)cnc1OC1COC1	165352357	344262696	/nfs/dbraw/zinc/26/26/96/344262696.db2.gz	PZWAGXWUCFAMBX-UHFFFAOYSA-N	0	0	191.190	0.313	10	30		ACEERN
N#Cc1ncccc1COC1COC1	165478081	344264452	/nfs/dbraw/zinc/26/44/52/344264452.db2.gz	RXTRZRKCFIBKSM-UHFFFAOYSA-N	0	0	190.202	0.869	10	30		ACEERN
N#Cc1nccnc1OC1COC1	165475757	344264464	/nfs/dbraw/zinc/26/44/64/344264464.db2.gz	WDPXFVSUIHMCBS-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
N#Cc1cc(OC2COC2)ccn1	165476657	344264474	/nfs/dbraw/zinc/26/44/74/344264474.db2.gz	BOSMJEFIZHZHES-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#Cc1cccc(OC2COC2)n1	165475887	344264516	/nfs/dbraw/zinc/26/45/16/344264516.db2.gz	STTRJUQPIHHLMW-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#Cc1ccc(OC2COC2)nc1	165474937	344264518	/nfs/dbraw/zinc/26/45/18/344264518.db2.gz	DABWGOFLUGKHPX-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#Cc1ccnc(OC2COC2)c1	165477168	344264574	/nfs/dbraw/zinc/26/45/74/344264574.db2.gz	LKYQMCHXPOGCFZ-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#Cc1cccnc1OC1COC1	165475483	344264585	/nfs/dbraw/zinc/26/45/85/344264585.db2.gz	XVMXVAHCBKTEEU-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#Cc1ccc(OC2COC2)cn1	165474801	344264587	/nfs/dbraw/zinc/26/45/87/344264587.db2.gz	RVORPFXTSWDTIP-UHFFFAOYSA-N	0	0	176.175	0.731	10	30		ACEERN
N#CCCCOC1COC1	165479552	344264621	/nfs/dbraw/zinc/26/46/21/344264621.db2.gz	MUSJFWVNVONHDI-UHFFFAOYSA-N	0	0	141.170	0.706	10	30		ACEERN
C#C[C@H](C)NC(=O)NC(C)C	165482121	344264906	/nfs/dbraw/zinc/26/49/06/344264906.db2.gz	BSSMWUFOBAGNHI-ZETCQYMHSA-N	0	0	154.213	0.716	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC(C)C	165482231	344264933	/nfs/dbraw/zinc/26/49/33/344264933.db2.gz	BSSMWUFOBAGNHI-SSDOTTSWSA-N	0	0	154.213	0.716	10	30		ACEERN
CC#CCNc1ncc[nH]c1=O	165491167	344264976	/nfs/dbraw/zinc/26/49/76/344264976.db2.gz	QSHKRHPKRKTSOP-UHFFFAOYSA-N	0	0	163.180	0.205	10	30		ACEERN
CC#CCCNc1ncc[nH]c1=O	165493363	344264997	/nfs/dbraw/zinc/26/49/97/344264997.db2.gz	BMDAKCKBEMXGFM-UHFFFAOYSA-N	0	0	177.207	0.595	10	30		ACEERN
C=CCNc1ncc[nH]c1=O	165487416	344265020	/nfs/dbraw/zinc/26/50/20/344265020.db2.gz	DHWBRFZEAQDWPJ-UHFFFAOYSA-N	0	0	151.169	0.368	10	30		ACEERN
C#C[C@@H](C)Nc1ncc[nH]c1=O	165493620	344265033	/nfs/dbraw/zinc/26/50/33/344265033.db2.gz	UPOYOTINQJGKQN-ZCFIWIBFSA-N	0	0	163.180	0.204	10	30		ACEERN
C#CC(C)(C)Nc1ncc[nH]c1=O	165488641	344265124	/nfs/dbraw/zinc/26/51/24/344265124.db2.gz	RHVPPTPZUNLHOE-UHFFFAOYSA-N	0	0	177.207	0.594	10	30		ACEERN
Cc1noc(CS)n1	165482538	344265222	/nfs/dbraw/zinc/26/52/22/344265222.db2.gz	FSEPBBCVLUERIJ-UHFFFAOYSA-N	0	0	130.172	0.808	10	30		ACEERN
Cc1cccc(C(=O)NO)c1N	165564448	344266470	/nfs/dbraw/zinc/26/64/70/344266470.db2.gz	PHHFARBWZNBVLJ-UHFFFAOYSA-N	0	0	166.180	0.696	10	30		ACEERN
C#C[C@@H](NN)c1ccc(F)cc1	165671429	344267394	/nfs/dbraw/zinc/26/73/94/344267394.db2.gz	TYHYPBVWQJKRNH-SECBINFHSA-N	0	0	164.183	0.963	10	30		ACEERN
C#C[C@H](NN)c1ccc(F)cc1	165671314	344267511	/nfs/dbraw/zinc/26/75/11/344267511.db2.gz	TYHYPBVWQJKRNH-VIFPVBQESA-N	0	0	164.183	0.963	10	30		ACEERN
C#C[C@H](NN)c1cccc(F)c1	165722594	344268259	/nfs/dbraw/zinc/26/82/59/344268259.db2.gz	SICXFRSQQCOPAC-VIFPVBQESA-N	0	0	164.183	0.963	10	30		ACEERN
C#C[C@@H](NN)c1cccc(F)c1	165722704	344268360	/nfs/dbraw/zinc/26/83/60/344268360.db2.gz	SICXFRSQQCOPAC-SECBINFHSA-N	0	0	164.183	0.963	10	30		ACEERN
N#Cc1cc2c(=O)[nH]ccc2cc1N	165744174	344268788	/nfs/dbraw/zinc/26/87/88/344268788.db2.gz	USIJWVXVFAMMKJ-UHFFFAOYSA-N	0	0	185.186	0.982	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1CCC=O	165787151	344269202	/nfs/dbraw/zinc/26/92/02/344269202.db2.gz	NAEJGIIFHJMAIB-DTWKUNHWSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]1CN(CCC=O)[C@@H](C)CO1	165787282	344269282	/nfs/dbraw/zinc/26/92/82/344269282.db2.gz	NAEJGIIFHJMAIB-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
C#CCNc1cc(=O)[nH]c(C)n1	165797248	344269689	/nfs/dbraw/zinc/26/96/89/344269689.db2.gz	PZJRTRCXIRNLKG-UHFFFAOYSA-N	0	0	163.180	0.536	10	30		ACEERN
C#CCNc1cc(=O)[nH]c(CC)n1	165796703	344269840	/nfs/dbraw/zinc/26/98/40/344269840.db2.gz	FILNIDDDZHQAKP-UHFFFAOYSA-N	0	0	177.207	0.377	10	30		ACEERN
C=CCNc1cc(=O)[nH]cn1	165795876	344269898	/nfs/dbraw/zinc/26/98/98/344269898.db2.gz	DWNBJTICWQRWCV-UHFFFAOYSA-N	0	0	151.169	0.368	10	30		ACEERN
N#CCc1nc2cncnc2[nH]1	165877565	344272065	/nfs/dbraw/zinc/27/20/65/344272065.db2.gz	VTOPUSSZHYOKEV-UHFFFAOYSA-N	0	0	159.152	0.419	10	30		ACEERN
CCn1cc(C#N)ccc1=O	165891934	344272102	/nfs/dbraw/zinc/27/21/02/344272102.db2.gz	BCTNVEOGVYTYCY-UHFFFAOYSA-N	0	0	148.165	0.740	10	30		ACEERN
C=C(Cl)CNc1cc(=O)[nH]cn1	165899936	344272308	/nfs/dbraw/zinc/27/23/08/344272308.db2.gz	PIHNLUIUHUYVGM-UHFFFAOYSA-N	0	0	185.614	0.934	10	30		ACEERN
CC#CCNc1cc(=O)[nH]c(C)n1	165899113	344272491	/nfs/dbraw/zinc/27/24/91/344272491.db2.gz	NANBKEDVUODSQP-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
C#C[C@H](C)Nc1cc(=O)[nH]c(CC)n1	165975769	344272712	/nfs/dbraw/zinc/27/27/12/344272712.db2.gz	WHERKYGHCSNXOA-ZETCQYMHSA-N	0	0	191.234	0.766	10	30		ACEERN
CC#CCCNc1cc(=O)[nH]cn1	165974455	344272926	/nfs/dbraw/zinc/27/29/26/344272926.db2.gz	ALFWPKDTOAOFFX-UHFFFAOYSA-N	0	0	177.207	0.595	10	30		ACEERN
C#C[C@@H](C)Nc1cc(=O)[nH]c(CC)n1	165975889	344272932	/nfs/dbraw/zinc/27/29/32/344272932.db2.gz	WHERKYGHCSNXOA-SSDOTTSWSA-N	0	0	191.234	0.766	10	30		ACEERN
Cn1ccnc1CC#CC(C)(C)O	165962340	344272961	/nfs/dbraw/zinc/27/29/61/344272961.db2.gz	JNFWEHZAUYETFQ-UHFFFAOYSA-N	0	0	178.235	0.737	10	30		ACEERN
C#C[C@@H](C)Nc1cc(=O)[nH]c(C)n1	165977137	344273123	/nfs/dbraw/zinc/27/31/23/344273123.db2.gz	UPJLCKSWRVWHOQ-ZCFIWIBFSA-N	0	0	177.207	0.924	10	30		ACEERN
C#CC(C)(C)Oc1ccnc(N)n1	166005862	344273151	/nfs/dbraw/zinc/27/31/51/344273151.db2.gz	SBJZEGXCWQGXCG-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
C#CC(C)(C)Oc1cnc(N)cn1	165996300	344273163	/nfs/dbraw/zinc/27/31/63/344273163.db2.gz	HCDOPOFKBNXXAL-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
C#CC(C)(C)Oc1cc(N)ncn1	165997740	344273230	/nfs/dbraw/zinc/27/32/30/344273230.db2.gz	ZXLQQWPESBFXBH-UHFFFAOYSA-N	0	0	177.207	0.849	10	30		ACEERN
C#C[C@H](C)Nc1cc(=O)[nH]c(C)n1	165977021	344273363	/nfs/dbraw/zinc/27/33/63/344273363.db2.gz	UPJLCKSWRVWHOQ-LURJTMIESA-N	0	0	177.207	0.924	10	30		ACEERN
C#CC(C)(C)Oc1cc(N)nc(N)n1	166002956	344273395	/nfs/dbraw/zinc/27/33/95/344273395.db2.gz	XRYMTUXMTKJBSY-UHFFFAOYSA-N	0	0	192.222	0.432	10	30		ACEERN
C#C[C@@H](C)Nc1cc(=O)[nH]cn1	165976135	344273416	/nfs/dbraw/zinc/27/34/16/344273416.db2.gz	KPRBRANUPZONDL-ZCFIWIBFSA-N	0	0	163.180	0.204	10	30		ACEERN
C#CC(C)(C)Oc1cncc(NN)n1	166007630	344273720	/nfs/dbraw/zinc/27/37/20/344273720.db2.gz	RQFDLKXCNFPTEA-UHFFFAOYSA-N	0	0	192.222	0.553	10	30		ACEERN
C#C[C@@H](Cc1ccccc1)NN	166065938	344274445	/nfs/dbraw/zinc/27/44/45/344274445.db2.gz	QLDOTQRHEACEAS-JTQLQIEISA-N	0	0	160.220	0.694	10	30		ACEERN
C=C[C@H](NN)c1ccccn1	166132572	344275366	/nfs/dbraw/zinc/27/53/66/344275366.db2.gz	DCBOMHHRWSRSAR-ZETCQYMHSA-N	0	0	149.197	0.772	10	30		ACEERN
N/C(=N/O)c1ncccc1Cl	166153643	344275387	/nfs/dbraw/zinc/27/53/87/344275387.db2.gz	WRZIBYHGXHPRJT-UHFFFAOYSA-N	0	0	171.587	0.830	10	30		ACEERN
C=C[C@@H](NN)c1ccccn1	166132691	344275413	/nfs/dbraw/zinc/27/54/13/344275413.db2.gz	DCBOMHHRWSRSAR-SSDOTTSWSA-N	0	0	149.197	0.772	10	30		ACEERN
C#C[C@@H](NN)c1ccccn1	166151084	344275424	/nfs/dbraw/zinc/27/54/24/344275424.db2.gz	JOLPWNZQLZBFOW-SSDOTTSWSA-N	0	0	147.181	0.219	10	30		ACEERN
C#C[C@H](NN)c1ccccn1	166150973	344275432	/nfs/dbraw/zinc/27/54/32/344275432.db2.gz	JOLPWNZQLZBFOW-ZETCQYMHSA-N	0	0	147.181	0.219	10	30		ACEERN
O=CCc1ccns1	166174227	344275759	/nfs/dbraw/zinc/27/57/59/344275759.db2.gz	UXZIQQICBIDWRT-UHFFFAOYSA-N	0	0	127.168	0.885	10	30		ACEERN
Cc1nc(Cl)cc(=O)n1CC#N	166200772	344276228	/nfs/dbraw/zinc/27/62/28/344276228.db2.gz	BBJFJUYQWBACHN-UHFFFAOYSA-N	0	0	183.598	0.729	10	30		ACEERN
C=C[C@H](NN)c1cccnc1	166202163	344276289	/nfs/dbraw/zinc/27/62/89/344276289.db2.gz	VIQPLTFBROBWOI-QMMMGPOBSA-N	0	0	149.197	0.772	10	30		ACEERN
C[C@H]1C[C@@H](OS(C)(=O)=O)CCO1	166206362	344276329	/nfs/dbraw/zinc/27/63/29/344276329.db2.gz	MADASEHUCLKZHJ-BQBZGAKWSA-N	0	0	194.252	0.530	10	30		ACEERN
C=C[C@@H](NN)c1cccnc1	166202281	344276353	/nfs/dbraw/zinc/27/63/53/344276353.db2.gz	VIQPLTFBROBWOI-MRVPVSSYSA-N	0	0	149.197	0.772	10	30		ACEERN
C[C@H]1C[C@H](OS(C)(=O)=O)CCO1	166206208	344276383	/nfs/dbraw/zinc/27/63/83/344276383.db2.gz	MADASEHUCLKZHJ-NKWVEPMBSA-N	0	0	194.252	0.530	10	30		ACEERN
C#CCn1c(C)nc(Cl)cc1=O	166207332	344276390	/nfs/dbraw/zinc/27/63/90/344276390.db2.gz	RTDFDHGRKGSFCG-UHFFFAOYSA-N	0	0	182.610	0.838	10	30		ACEERN
CS(=O)(=O)O[C@H]1CCCOCC1	166217649	344276748	/nfs/dbraw/zinc/27/67/48/344276748.db2.gz	CRYKYNQWUUHTFI-ZETCQYMHSA-N	0	0	194.252	0.532	10	30		ACEERN
C#CC[C@H](NN)c1cccnc1	166229593	344276800	/nfs/dbraw/zinc/27/68/00/344276800.db2.gz	ULTSORYZNINEFF-VIFPVBQESA-N	0	0	161.208	0.609	10	30		ACEERN
C#C[C@H](NN)c1cccnc1	166219250	344276821	/nfs/dbraw/zinc/27/68/21/344276821.db2.gz	DVNWYKIICBFPHL-QMMMGPOBSA-N	0	0	147.181	0.219	10	30		ACEERN
C#CCCn1cnc(Cl)cc1=O	166230345	344276824	/nfs/dbraw/zinc/27/68/24/344276824.db2.gz	XQMDINWLUHDRBL-UHFFFAOYSA-N	0	0	182.610	0.920	10	30		ACEERN
CC#CC[C@@H](O)[C@@H](O)CC	166240572	344276839	/nfs/dbraw/zinc/27/68/39/344276839.db2.gz	LKRPVEIGZOOCCA-JGVFFNPUSA-N	0	0	142.198	0.532	10	30		ACEERN
C=CCNc1cc(N)nc(N)n1	166239757	344276877	/nfs/dbraw/zinc/27/68/77/344276877.db2.gz	VOFVHSRYRZIOOV-UHFFFAOYSA-N	0	0	165.200	0.239	10	30		ACEERN
CS(=O)(=O)O[C@@H]1CCCOCC1	166217532	344276884	/nfs/dbraw/zinc/27/68/84/344276884.db2.gz	CRYKYNQWUUHTFI-SSDOTTSWSA-N	0	0	194.252	0.532	10	30		ACEERN
CC#CC[C@H](O)[C@H](O)CC	166240231	344276924	/nfs/dbraw/zinc/27/69/24/344276924.db2.gz	LKRPVEIGZOOCCA-SFYZADRCSA-N	0	0	142.198	0.532	10	30		ACEERN
C[C@H](C#N)n1cnc(Cl)cc1=O	166241310	344276927	/nfs/dbraw/zinc/27/69/27/344276927.db2.gz	JYZYRLZHMUJOFL-RXMQYKEDSA-N	0	0	183.598	0.981	10	30		ACEERN
CC#CC[C@@H](O)[C@H](O)CC	166240467	344276937	/nfs/dbraw/zinc/27/69/37/344276937.db2.gz	LKRPVEIGZOOCCA-HTQZYQBOSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CCn1cnc(Cl)cc1=O	166236028	344276938	/nfs/dbraw/zinc/27/69/38/344276938.db2.gz	VYZLARVEAQIAHN-UHFFFAOYSA-N	0	0	168.583	0.530	10	30		ACEERN
C#C[C@@H](NN)c1cccnc1	166219369	344276947	/nfs/dbraw/zinc/27/69/47/344276947.db2.gz	DVNWYKIICBFPHL-MRVPVSSYSA-N	0	0	147.181	0.219	10	30		ACEERN
C[C@@H](C#N)n1cnc(Cl)cc1=O	166241190	344277006	/nfs/dbraw/zinc/27/70/06/344277006.db2.gz	JYZYRLZHMUJOFL-YFKPBYRVSA-N	0	0	183.598	0.981	10	30		ACEERN
N#CCn1cnc(Cl)cc1=O	166224713	344277047	/nfs/dbraw/zinc/27/70/47/344277047.db2.gz	GPAZTYROQAQKNH-UHFFFAOYSA-N	0	0	169.571	0.420	10	30		ACEERN
CC#CC[C@H](O)[C@@H](O)CC	166240358	344277073	/nfs/dbraw/zinc/27/70/73/344277073.db2.gz	LKRPVEIGZOOCCA-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
C#CC[C@@H](NN)c1cccnc1	166229714	344277084	/nfs/dbraw/zinc/27/70/84/344277084.db2.gz	ULTSORYZNINEFF-SECBINFHSA-N	0	0	161.208	0.609	10	30		ACEERN
N#CCn1cnc(Cl)c(N)c1=O	166262648	344277305	/nfs/dbraw/zinc/27/73/05/344277305.db2.gz	DSKZJORFVNRUPC-UHFFFAOYSA-N	0	0	184.586	0.002	10	30		ACEERN
C[C@@H](C#N)n1cnc(Cl)c(N)c1=O	166272478	344277328	/nfs/dbraw/zinc/27/73/28/344277328.db2.gz	XNYKHWGQZMNPMX-BYPYZUCNSA-N	0	0	198.613	0.563	10	30		ACEERN
C#CCn1cnc(Cl)c(N)c1=O	166269638	344277336	/nfs/dbraw/zinc/27/73/36/344277336.db2.gz	XOYXBHACFQKVCC-UHFFFAOYSA-N	0	0	183.598	0.112	10	30		ACEERN
C[C@H](C#N)n1cnc(Cl)c(N)c1=O	166272590	344277418	/nfs/dbraw/zinc/27/74/18/344277418.db2.gz	XNYKHWGQZMNPMX-SCSAIBSYSA-N	0	0	198.613	0.563	10	30		ACEERN
C=CCn1cnc(Cl)c(N)c1=O	166262776	344277442	/nfs/dbraw/zinc/27/74/42/344277442.db2.gz	RHNSEEVHCZOJDA-UHFFFAOYSA-N	0	0	185.614	0.665	10	30		ACEERN
C#CCCn1cnc(Cl)c(N)c1=O	166265735	344277517	/nfs/dbraw/zinc/27/75/17/344277517.db2.gz	AMCJUCPSWXOABK-UHFFFAOYSA-N	0	0	197.625	0.502	10	30		ACEERN
C=C[C@@H](NN)c1ccncc1	166268470	344277538	/nfs/dbraw/zinc/27/75/38/344277538.db2.gz	VSINFJUKOLDAAE-MRVPVSSYSA-N	0	0	149.197	0.772	10	30		ACEERN
CC#CCn1cnc(Cl)cc1=O	166255619	344277542	/nfs/dbraw/zinc/27/75/42/344277542.db2.gz	VXGRQECGQQUKAK-UHFFFAOYSA-N	0	0	182.610	0.920	10	30		ACEERN
C=C[C@H](NN)c1ccncc1	166268386	344277593	/nfs/dbraw/zinc/27/75/93/344277593.db2.gz	VSINFJUKOLDAAE-QMMMGPOBSA-N	0	0	149.197	0.772	10	30		ACEERN
CC#CCn1cnc(Cl)c(N)c1=O	166281320	344278007	/nfs/dbraw/zinc/27/80/07/344278007.db2.gz	ZFORHMBOTXJHND-UHFFFAOYSA-N	0	0	197.625	0.502	10	30		ACEERN
N#Cc1ccc(NC(N)=S)cn1	166283231	344278012	/nfs/dbraw/zinc/27/80/12/344278012.db2.gz	UOAPTDPICAJYFZ-UHFFFAOYSA-N	0	0	178.220	0.609	10	30		ACEERN
C#C[C@@H](NN)c1ccncc1	166286090	344278241	/nfs/dbraw/zinc/27/82/41/344278241.db2.gz	JCCRHMSNUTZTJR-MRVPVSSYSA-N	0	0	147.181	0.219	10	30		ACEERN
Cc1cc(C(N)=O)ccc1C#N	166300578	344278368	/nfs/dbraw/zinc/27/83/68/344278368.db2.gz	BQSAMGJSPNOAMJ-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccc(N)cn1	166308062	344278704	/nfs/dbraw/zinc/27/87/04/344278704.db2.gz	QBYLNXCJXBZYJT-ZETCQYMHSA-N	0	0	189.218	0.415	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(N)c[nH]1	166311160	344278882	/nfs/dbraw/zinc/27/88/82/344278882.db2.gz	DKFIVOFCQOMHPZ-LURJTMIESA-N	0	0	177.207	0.348	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccc(N)cn1	166308158	344279002	/nfs/dbraw/zinc/27/90/02/344279002.db2.gz	QBYLNXCJXBZYJT-SSDOTTSWSA-N	0	0	189.218	0.415	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(N)c[nH]1	166311283	344279004	/nfs/dbraw/zinc/27/90/04/344279004.db2.gz	DKFIVOFCQOMHPZ-ZCFIWIBFSA-N	0	0	177.207	0.348	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1nnns1	166363202	344279885	/nfs/dbraw/zinc/27/98/85/344279885.db2.gz	FYKUJEJCBZOTJQ-GSVOUGTGSA-N	0	0	183.196	0.031	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1nnns1	166363086	344280123	/nfs/dbraw/zinc/28/01/23/344280123.db2.gz	FYKUJEJCBZOTJQ-VKHMYHEASA-N	0	0	183.196	0.031	10	30		ACEERN
N#CC1(C(=O)Nc2nnns2)CC1	166363646	344280207	/nfs/dbraw/zinc/28/02/07/344280207.db2.gz	AAUDAVGZDSJIKG-UHFFFAOYSA-N	0	0	195.207	0.175	10	30		ACEERN
C#C[C@H](NN)c1ccsc1	166357632	344280245	/nfs/dbraw/zinc/28/02/45/344280245.db2.gz	KWIXMJAPPCGJRD-ZETCQYMHSA-N	0	0	152.222	0.886	10	30		ACEERN
CCc1nc(Cl)cc(=O)n1CC#N	166357524	344280263	/nfs/dbraw/zinc/28/02/63/344280263.db2.gz	HGVZSOSRVFBXQF-UHFFFAOYSA-N	0	0	197.625	0.983	10	30		ACEERN
N#CCc1cc(N)ccc1N	166376668	344280648	/nfs/dbraw/zinc/28/06/48/344280648.db2.gz	DDDXHEDFFNRVON-UHFFFAOYSA-N	0	0	147.181	0.917	10	30		ACEERN
COc1c(Cl)ncn(CC#N)c1=O	166382529	344280668	/nfs/dbraw/zinc/28/06/68/344280668.db2.gz	ARWZZUWSSPEDMG-UHFFFAOYSA-N	0	0	199.597	0.429	10	30		ACEERN
C#CCn1cnc(Cl)c(OC)c1=O	166386731	344280746	/nfs/dbraw/zinc/28/07/46/344280746.db2.gz	WGJNYZBXVVFSCH-UHFFFAOYSA-N	0	0	198.609	0.539	10	30		ACEERN
C#C[C@H](C)NCc1ncc[nH]1	166478156	344283056	/nfs/dbraw/zinc/28/30/56/344283056.db2.gz	HVEGAFRRQNXUMT-ZETCQYMHSA-N	0	0	149.197	0.521	10	30		ACEERN
C#C[C@@H](C)NCc1ncc[nH]1	166478255	344283157	/nfs/dbraw/zinc/28/31/57/344283157.db2.gz	HVEGAFRRQNXUMT-SSDOTTSWSA-N	0	0	149.197	0.521	10	30		ACEERN
[N-]=[N+]=Nc1cc(=O)[nH]cn1	166541375	344283941	/nfs/dbraw/zinc/28/39/41/344283941.db2.gz	BMSXSLOXVRENPB-UHFFFAOYSA-N	0	0	137.102	0.712	10	30		ACEERN
COc1c(N=[N+]=[N-])nc[nH]c1=O	166541635	344283949	/nfs/dbraw/zinc/28/39/49/344283949.db2.gz	VKZGQQDXCSLMMP-UHFFFAOYSA-N	0	0	167.128	0.720	10	30		ACEERN
C#C[C@@H](C)NCc1cnco1	166525470	344283975	/nfs/dbraw/zinc/28/39/75/344283975.db2.gz	RIEMWUKCIXAFEZ-SSDOTTSWSA-N	0	0	150.181	0.786	10	30		ACEERN
C#C[C@H](C)NCc1cnco1	166525348	344284269	/nfs/dbraw/zinc/28/42/69/344284269.db2.gz	RIEMWUKCIXAFEZ-ZETCQYMHSA-N	0	0	150.181	0.786	10	30		ACEERN
C#C[C@H](C)NC(=O)C=C	166542384	344284329	/nfs/dbraw/zinc/28/43/29/344284329.db2.gz	DNFGVEHYSNJRNO-LURJTMIESA-N	0	0	123.155	0.310	10	30		ACEERN
C#CC(=O)NC[C@@H](C)CC	166570446	344284349	/nfs/dbraw/zinc/28/43/49/344284349.db2.gz	KHUKTVITZDEFJO-ZETCQYMHSA-N	0	0	139.198	0.782	10	30		ACEERN
C#CC(=O)NC[C@H](C)CC	166570330	344284463	/nfs/dbraw/zinc/28/44/63/344284463.db2.gz	KHUKTVITZDEFJO-SSDOTTSWSA-N	0	0	139.198	0.782	10	30		ACEERN
N#CCSc1nnc(CN)o1	166542539	344284507	/nfs/dbraw/zinc/28/45/07/344284507.db2.gz	HUEVGOJJJLBHKI-UHFFFAOYSA-N	0	0	170.197	0.144	10	30		ACEERN
[N-]=[N+]=Nc1nc[nH]c(=O)c1N	166541895	344284640	/nfs/dbraw/zinc/28/46/40/344284640.db2.gz	PMUFDCZOFGILPO-UHFFFAOYSA-N	0	0	152.117	0.294	10	30		ACEERN
C=CCn1c(SC)n[nH]c1=O	166544900	344284658	/nfs/dbraw/zinc/28/46/58/344284658.db2.gz	ACXMPLFALVSETJ-UHFFFAOYSA-N	0	0	171.225	0.479	10	30		ACEERN
C#C[C@@H](C)NC(=O)C=C	166542496	344284699	/nfs/dbraw/zinc/28/46/99/344284699.db2.gz	DNFGVEHYSNJRNO-ZCFIWIBFSA-N	0	0	123.155	0.310	10	30		ACEERN
C#CCSc1nnc(CN)o1	166573833	344284754	/nfs/dbraw/zinc/28/47/54/344284754.db2.gz	QXISSFUWGIDFBF-UHFFFAOYSA-N	0	0	169.209	0.254	10	30		ACEERN
CC[C@@H]1CCN(C[C@](C)(N)C#N)C1	166593119	344285066	/nfs/dbraw/zinc/28/50/66/344285066.db2.gz	FSNTWZRDKPINHJ-NXEZZACHSA-N	0	0	181.283	0.959	10	30		ACEERN
C#C[C@H](C[C@H]1CCCO1)NN	166612324	344285673	/nfs/dbraw/zinc/28/56/73/344285673.db2.gz	WIQGDESRCZQDLJ-HTQZYQBOSA-N	0	0	154.213	0.021	10	30		ACEERN
CC(C)[C@@H]1CCN(C[C@H](N)C#N)C1	166587094	344285163	/nfs/dbraw/zinc/28/51/63/344285163.db2.gz	JJOHODHSVVUTCC-NXEZZACHSA-N	0	0	181.283	0.815	10	30		ACEERN
CC(C)[C@H]1CCN(C[C@H](N)C#N)C1	166587209	344285182	/nfs/dbraw/zinc/28/51/82/344285182.db2.gz	JJOHODHSVVUTCC-VHSXEESVSA-N	0	0	181.283	0.815	10	30		ACEERN
CS(=O)(=O)Nc1cc(C#N)ccn1	166612628	344285367	/nfs/dbraw/zinc/28/53/67/344285367.db2.gz	FIIFESMIDZUQBA-UHFFFAOYSA-N	0	0	197.219	0.325	10	30		ACEERN
C#C[C@@H](C[C@H]1CCCO1)NN	166612216	344285375	/nfs/dbraw/zinc/28/53/75/344285375.db2.gz	WIQGDESRCZQDLJ-JGVFFNPUSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@@H](C[C@@H]1CCCO1)NN	166612004	344285426	/nfs/dbraw/zinc/28/54/26/344285426.db2.gz	WIQGDESRCZQDLJ-YUMQZZPRSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@H](C[C@@H]1CCCO1)NN	166612107	344285456	/nfs/dbraw/zinc/28/54/56/344285456.db2.gz	WIQGDESRCZQDLJ-SFYZADRCSA-N	0	0	154.213	0.021	10	30		ACEERN
CC[C@H]1CCN(C[C@](C)(N)C#N)C1	166593226	344285606	/nfs/dbraw/zinc/28/56/06/344285606.db2.gz	FSNTWZRDKPINHJ-VHSXEESVSA-N	0	0	181.283	0.959	10	30		ACEERN
Cn1c(Cl)cnc1C#N	166626897	344285823	/nfs/dbraw/zinc/28/58/23/344285823.db2.gz	JIMYOSLIZVTOTM-UHFFFAOYSA-N	0	0	141.561	0.945	10	30		ACEERN
C#C[C@H](C)NC[C@H](C)C#N	166680002	344286889	/nfs/dbraw/zinc/28/68/89/344286889.db2.gz	OVPWOORHVWHCNO-SFYZADRCSA-N	0	0	136.198	0.757	10	30		ACEERN
COc1c(CC=O)c(C)nn1C	166683602	344287012	/nfs/dbraw/zinc/28/70/12/344287012.db2.gz	OLTBCHQKHJJYOD-UHFFFAOYSA-N	0	0	168.196	0.479	10	30		ACEERN
C#C[C@H](C)NC[C@@H](C)C#N	166680107	344287040	/nfs/dbraw/zinc/28/70/40/344287040.db2.gz	OVPWOORHVWHCNO-YUMQZZPRSA-N	0	0	136.198	0.757	10	30		ACEERN
C#C[C@@H](C)NC[C@H](C)C#N	166680219	344287067	/nfs/dbraw/zinc/28/70/67/344287067.db2.gz	OVPWOORHVWHCNO-HTQZYQBOSA-N	0	0	136.198	0.757	10	30		ACEERN
C#C[C@@H](C)NC[C@@H](C)C#N	166680338	344287115	/nfs/dbraw/zinc/28/71/15/344287115.db2.gz	OVPWOORHVWHCNO-JGVFFNPUSA-N	0	0	136.198	0.757	10	30		ACEERN
C#Cc1c(C)nn(C)c1OC	166698979	344287243	/nfs/dbraw/zinc/28/72/43/344287243.db2.gz	DWYDHYGMWHFWSF-UHFFFAOYSA-N	0	0	150.181	0.718	10	30		ACEERN
C#C[C@H](C)NC#N	166729729	344287547	/nfs/dbraw/zinc/28/75/47/344287547.db2.gz	JRRXMQMUNRJYDE-YFKPBYRVSA-N	0	0	94.117	0.079	10	30		ACEERN
CC(C)[C@H]1CCN(/C(N)=[NH+]/O)C1	166724870	344287554	/nfs/dbraw/zinc/28/75/54/344287554.db2.gz	QAQOIZATBLNOCC-ZETCQYMHSA-N	0	0	171.244	0.668	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C)C#N	166716674	344287627	/nfs/dbraw/zinc/28/76/27/344287627.db2.gz	IJBURFLLBZSYDA-RQJHMYQMSA-N	0	0	122.171	0.510	10	30		ACEERN
C#C[C@H](C)N[C@@H](C)C#N	166716566	344287641	/nfs/dbraw/zinc/28/76/41/344287641.db2.gz	IJBURFLLBZSYDA-BQBZGAKWSA-N	0	0	122.171	0.510	10	30		ACEERN
C#C[C@H](C)NCCC#N	166709329	344287644	/nfs/dbraw/zinc/28/76/44/344287644.db2.gz	IWICFSRLADHYMC-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
CC[C@H]1CCN(/C(N)=[NH+]/O)C1	166725092	344287651	/nfs/dbraw/zinc/28/76/51/344287651.db2.gz	RKTDMMKBDRQEFV-LURJTMIESA-N	0	0	157.217	0.422	10	30		ACEERN
C#C[C@@H](C)N[C@H](C)C#N	166716892	344287657	/nfs/dbraw/zinc/28/76/57/344287657.db2.gz	IJBURFLLBZSYDA-RNFRBKRXSA-N	0	0	122.171	0.510	10	30		ACEERN
C#C[C@@H](C)NC#N	166729815	344287665	/nfs/dbraw/zinc/28/76/65/344287665.db2.gz	JRRXMQMUNRJYDE-RXMQYKEDSA-N	0	0	94.117	0.079	10	30		ACEERN
C#C[C@H](CC(C)C)NN	166712151	344287672	/nfs/dbraw/zinc/28/76/72/344287672.db2.gz	GKHPBAUHZFWJJF-SSDOTTSWSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@@H](C)NCCC#N	166709440	344287676	/nfs/dbraw/zinc/28/76/76/344287676.db2.gz	IWICFSRLADHYMC-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C#C[C@H](C)N[C@H](C)C#N	166716789	344287822	/nfs/dbraw/zinc/28/78/22/344287822.db2.gz	IJBURFLLBZSYDA-NKWVEPMBSA-N	0	0	122.171	0.510	10	30		ACEERN
C#C[C@H](C)NCC#N	166714060	344287852	/nfs/dbraw/zinc/28/78/52/344287852.db2.gz	HSRVYDWDXFSKEF-LURJTMIESA-N	0	0	108.144	0.121	10	30		ACEERN
C#C[C@@H](CC(C)C)NN	166712269	344287864	/nfs/dbraw/zinc/28/78/64/344287864.db2.gz	GKHPBAUHZFWJJF-ZETCQYMHSA-N	0	0	126.203	0.498	10	30		ACEERN
CC[C@@H]1CCN(/C(N)=[NH+]/O)C1	166724985	344287886	/nfs/dbraw/zinc/28/78/86/344287886.db2.gz	RKTDMMKBDRQEFV-ZCFIWIBFSA-N	0	0	157.217	0.422	10	30		ACEERN
C#C[C@@H](C)N[C@H](C#N)CC	166745639	344287977	/nfs/dbraw/zinc/28/79/77/344287977.db2.gz	PVYZFTSVSBPFMY-SFYZADRCSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@@H](C)NC(=O)C(C)=C1C[NH2+]C1	166760905	344288022	/nfs/dbraw/zinc/28/80/22/344288022.db2.gz	AJLYICHLKQCZEF-SSDOTTSWSA-N	0	0	178.235	0.044	10	30		ACEERN
O=CC#CC#CCO[C@H]1CCCCO1	166745511	344288070	/nfs/dbraw/zinc/28/80/70/344288070.db2.gz	CHSUKHOEVVFXBM-LLVKDONJSA-N	0	0	192.214	0.735	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C#N)CC	166745743	344288190	/nfs/dbraw/zinc/28/81/90/344288190.db2.gz	PVYZFTSVSBPFMY-HTQZYQBOSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@H](C)N[C@H](C#N)CC	166745422	344288284	/nfs/dbraw/zinc/28/82/84/344288284.db2.gz	PVYZFTSVSBPFMY-YUMQZZPRSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@H](C)NC(=O)C(C)=C1C[NH2+]C1	166760771	344288343	/nfs/dbraw/zinc/28/83/43/344288343.db2.gz	AJLYICHLKQCZEF-ZETCQYMHSA-N	0	0	178.235	0.044	10	30		ACEERN
C#C[C@H](C)N[C@@H](C#N)CC	166745532	344288357	/nfs/dbraw/zinc/28/83/57/344288357.db2.gz	PVYZFTSVSBPFMY-JGVFFNPUSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ncccc1N	166789780	344289045	/nfs/dbraw/zinc/28/90/45/344289045.db2.gz	ABZGBRPLYNPMAS-ZETCQYMHSA-N	0	0	189.218	0.415	10	30		ACEERN
C#C[C@H](NN)c1ccccc1	166785996	344289159	/nfs/dbraw/zinc/28/91/59/344289159.db2.gz	QERBECALCYVEAC-VIFPVBQESA-N	0	0	146.193	0.824	10	30		ACEERN
C#C[C@@H](NN)c1ccccc1	166786101	344289205	/nfs/dbraw/zinc/28/92/05/344289205.db2.gz	QERBECALCYVEAC-SECBINFHSA-N	0	0	146.193	0.824	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ncccc1N	166789896	344289229	/nfs/dbraw/zinc/28/92/29/344289229.db2.gz	ABZGBRPLYNPMAS-SSDOTTSWSA-N	0	0	189.218	0.415	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]([NH3+])C(C)(C)C	166806551	344289651	/nfs/dbraw/zinc/28/96/51/344289651.db2.gz	PGBYDYHPVZHVRC-YUMQZZPRSA-N	0	0	182.267	0.498	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]([NH3+])C(C)C	166799800	344289723	/nfs/dbraw/zinc/28/97/23/344289723.db2.gz	LKZPRYDEDBRORO-HTQZYQBOSA-N	0	0	168.240	0.108	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1csc(N)n1	166807839	344289799	/nfs/dbraw/zinc/28/97/99/344289799.db2.gz	AGSOKILTLHOPCZ-RXMQYKEDSA-N	0	0	195.247	0.477	10	30		ACEERN
C#C[C@H](C)NC(=O)c1csc(N)n1	166807728	344289805	/nfs/dbraw/zinc/28/98/05/344289805.db2.gz	AGSOKILTLHOPCZ-YFKPBYRVSA-N	0	0	195.247	0.477	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]([NH3+])C(C)C	166799697	344289807	/nfs/dbraw/zinc/28/98/07/344289807.db2.gz	LKZPRYDEDBRORO-SFYZADRCSA-N	0	0	168.240	0.108	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]([NH3+])C(C)(C)C	166806657	344289907	/nfs/dbraw/zinc/28/99/07/344289907.db2.gz	PGBYDYHPVZHVRC-SFYZADRCSA-N	0	0	182.267	0.498	10	30		ACEERN
Cn1ncc(CS)n1	166834658	344290034	/nfs/dbraw/zinc/29/00/34/344290034.db2.gz	BWFCCPQIYZEAKN-UHFFFAOYSA-N	0	0	129.188	0.245	10	30		ACEERN
C#CCC(=O)NCCC	166833352	344290126	/nfs/dbraw/zinc/29/01/26/344290126.db2.gz	HMBWGACRHBKYNR-UHFFFAOYSA-N	0	0	125.171	0.536	10	30		ACEERN
CC#CC[C@@H](NN)C(C)C	166841751	344290150	/nfs/dbraw/zinc/29/01/50/344290150.db2.gz	LJXNDWMJOXBNQD-MRVPVSSYSA-N	0	0	140.230	0.888	10	30		ACEERN
C#C[C@H](C)NC(=O)CC(C)=O	166838613	344290258	/nfs/dbraw/zinc/29/02/58/344290258.db2.gz	SNOFFRFWLUUOBG-LURJTMIESA-N	0	0	153.181	0.103	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1(C#N)CC1	166842903	344290263	/nfs/dbraw/zinc/29/02/63/344290263.db2.gz	NBQRRLAOPHHKEZ-SSDOTTSWSA-N	0	0	162.192	0.428	10	30		ACEERN
CN[C@H](C#N)c1ccc(OC)nc1	166825205	344290268	/nfs/dbraw/zinc/29/02/68/344290268.db2.gz	YYUUAXXPTQWSFJ-MRVPVSSYSA-N	0	0	177.207	0.874	10	30		ACEERN
CN[C@@H](C#N)c1ccc(OC)nc1	166825092	344290270	/nfs/dbraw/zinc/29/02/70/344290270.db2.gz	YYUUAXXPTQWSFJ-QMMMGPOBSA-N	0	0	177.207	0.874	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC(C)=O	166838719	344290272	/nfs/dbraw/zinc/29/02/72/344290272.db2.gz	SNOFFRFWLUUOBG-ZCFIWIBFSA-N	0	0	153.181	0.103	10	30		ACEERN
CC#CC[C@H](NN)C(C)C	166841638	344290274	/nfs/dbraw/zinc/29/02/74/344290274.db2.gz	LJXNDWMJOXBNQD-QMMMGPOBSA-N	0	0	140.230	0.888	10	30		ACEERN
C#C[C@H](C)NC(=O)C1(C#N)CC1	166842795	344290449	/nfs/dbraw/zinc/29/04/49/344290449.db2.gz	NBQRRLAOPHHKEZ-ZETCQYMHSA-N	0	0	162.192	0.428	10	30		ACEERN
N#Cc1ncn(Cc2cncs2)n1	166845367	344290608	/nfs/dbraw/zinc/29/06/08/344290608.db2.gz	PBFQMNBYJJZVEP-UHFFFAOYSA-N	0	0	191.219	0.655	10	30		ACEERN
C#C[C@@H](NN)C(C)C	166850032	344290628	/nfs/dbraw/zinc/29/06/28/344290628.db2.gz	IYQMRRAEONACKH-ZCFIWIBFSA-N	0	0	112.176	0.108	10	30		ACEERN
C#C[C@H](NN)C(C)C	166850145	344290782	/nfs/dbraw/zinc/29/07/82/344290782.db2.gz	IYQMRRAEONACKH-LURJTMIESA-N	0	0	112.176	0.108	10	30		ACEERN
C#C[C@@H](C)N1CCC(=O)C1	166847525	344290789	/nfs/dbraw/zinc/29/07/89/344290789.db2.gz	GPVVGEWYDVFDNJ-SSDOTTSWSA-N	0	0	137.182	0.283	10	30		ACEERN
C#C[C@H](C)N1CCC(=O)C1	166847411	344290942	/nfs/dbraw/zinc/29/09/42/344290942.db2.gz	GPVVGEWYDVFDNJ-ZETCQYMHSA-N	0	0	137.182	0.283	10	30		ACEERN
C#CC[C@@H](NN)C(C)C	166864183	344291079	/nfs/dbraw/zinc/29/10/79/344291079.db2.gz	QJXSNHSHFUDWJB-SSDOTTSWSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@H](C)N1C(=O)C=C(C)C1=O	166872507	344291202	/nfs/dbraw/zinc/29/12/02/344291202.db2.gz	GHXHUJUQQRTRFN-ZETCQYMHSA-N	0	0	163.176	0.323	10	30		ACEERN
C#C[C@@H](C)N1C(=O)C=C(C)C1=O	166872618	344291240	/nfs/dbraw/zinc/29/12/40/344291240.db2.gz	GHXHUJUQQRTRFN-SSDOTTSWSA-N	0	0	163.176	0.323	10	30		ACEERN
C#CC[C@H](NN)C(C)C	166864286	344291300	/nfs/dbraw/zinc/29/13/00/344291300.db2.gz	QJXSNHSHFUDWJB-ZETCQYMHSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@@H](C)Nc1ccncn1	166879869	344291594	/nfs/dbraw/zinc/29/15/94/344291594.db2.gz	CHYMOJZJKVRHMY-SSDOTTSWSA-N	0	0	147.181	0.910	10	30		ACEERN
C#C[C@H](C)Nc1ccncn1	166879779	344291676	/nfs/dbraw/zinc/29/16/76/344291676.db2.gz	CHYMOJZJKVRHMY-ZETCQYMHSA-N	0	0	147.181	0.910	10	30		ACEERN
C#C[C@@H](C)Nc1cn[nH]c(=O)c1Cl	166883173	344291678	/nfs/dbraw/zinc/29/16/78/344291678.db2.gz	FVOLLFGETVZORV-RXMQYKEDSA-N	0	0	197.625	0.857	10	30		ACEERN
C#C[C@H](C)Nc1cn[nH]c(=O)c1Cl	166883063	344291953	/nfs/dbraw/zinc/29/19/53/344291953.db2.gz	FVOLLFGETVZORV-YFKPBYRVSA-N	0	0	197.625	0.857	10	30		ACEERN
C#C[C@@H](C)Nc1cc(OC)ncn1	166887502	344292219	/nfs/dbraw/zinc/29/22/19/344292219.db2.gz	HDDNGXKMPQEJAX-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@H](C)Nc1cc(OC)ncn1	166887398	344292416	/nfs/dbraw/zinc/29/24/16/344292416.db2.gz	HDDNGXKMPQEJAX-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)Nc1ncccc1C(N)=O	166910941	344292507	/nfs/dbraw/zinc/29/25/07/344292507.db2.gz	HCHRGBPLMSIJDE-SSDOTTSWSA-N	0	0	189.218	0.614	10	30		ACEERN
C#C[C@H](C)Nc1nncs1	166916536	344292537	/nfs/dbraw/zinc/29/25/37/344292537.db2.gz	HVSGDSWYUJKONT-YFKPBYRVSA-N	0	0	153.210	0.972	10	30		ACEERN
C#C[C@H](C)Nc1ncccc1C(N)=O	166910849	344292552	/nfs/dbraw/zinc/29/25/52/344292552.db2.gz	HCHRGBPLMSIJDE-ZETCQYMHSA-N	0	0	189.218	0.614	10	30		ACEERN
O=C(NO)c1ccc2c(c1)NCC2	166900838	344292560	/nfs/dbraw/zinc/29/25/60/344292560.db2.gz	PYRDQBVEGOYFLO-UHFFFAOYSA-N	0	0	178.191	0.774	10	30		ACEERN
C#C[C@H](C)Nc1ncns1	166905406	344292717	/nfs/dbraw/zinc/29/27/17/344292717.db2.gz	BTLOVYWGYKIHIO-YFKPBYRVSA-N	0	0	153.210	0.972	10	30		ACEERN
C#C[C@@H](C)Nc1ncns1	166905519	344292776	/nfs/dbraw/zinc/29/27/76/344292776.db2.gz	BTLOVYWGYKIHIO-RXMQYKEDSA-N	0	0	153.210	0.972	10	30		ACEERN
C#C[C@@H](C)NC(=O)n1ccnc1	166965358	344293520	/nfs/dbraw/zinc/29/35/20/344293520.db2.gz	RVMAARZWOKXNLN-SSDOTTSWSA-N	0	0	163.180	0.463	10	30		ACEERN
C#C[C@@H](C)Nc1nncs1	166916633	344293104	/nfs/dbraw/zinc/29/31/04/344293104.db2.gz	HVSGDSWYUJKONT-RXMQYKEDSA-N	0	0	153.210	0.972	10	30		ACEERN
C#C[C@@H](C)NC1=CC(=O)CC1	166917700	344293147	/nfs/dbraw/zinc/29/31/47/344293147.db2.gz	ONSPNMADCFBQFL-SSDOTTSWSA-N	0	0	149.193	0.845	10	30		ACEERN
C#C[C@H](C)NC1=CC(=O)CC1	166917601	344293205	/nfs/dbraw/zinc/29/32/05/344293205.db2.gz	ONSPNMADCFBQFL-ZETCQYMHSA-N	0	0	149.193	0.845	10	30		ACEERN
C#C[C@@H](Cc1ccccn1)NN	166919636	344293252	/nfs/dbraw/zinc/29/32/52/344293252.db2.gz	FKVHOPTYCQFBJO-QMMMGPOBSA-N	0	0	161.208	0.089	10	30		ACEERN
C#C[C@H](Cc1ccccn1)NN	166919744	344293388	/nfs/dbraw/zinc/29/33/88/344293388.db2.gz	FKVHOPTYCQFBJO-MRVPVSSYSA-N	0	0	161.208	0.089	10	30		ACEERN
C#C[C@H](C)NC(=O)n1ccnc1	166965247	344293775	/nfs/dbraw/zinc/29/37/75/344293775.db2.gz	RVMAARZWOKXNLN-ZETCQYMHSA-N	0	0	163.180	0.463	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1c(C)n[nH]c1C	166980063	344294086	/nfs/dbraw/zinc/29/40/86/344294086.db2.gz	WBPWXTVIVDABGI-ZCFIWIBFSA-N	0	0	191.234	0.778	10	30		ACEERN
C#C[C@H](C)NC(=O)c1c(C)n[nH]c1C	166979952	344294156	/nfs/dbraw/zinc/29/41/56/344294156.db2.gz	WBPWXTVIVDABGI-LURJTMIESA-N	0	0	191.234	0.778	10	30		ACEERN
OCC#Cc1ncccc1F	167026240	344295581	/nfs/dbraw/zinc/29/55/81/344295581.db2.gz	SPCNPLFHXYNMBO-UHFFFAOYSA-N	0	0	151.140	0.565	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC=C	167035005	344295913	/nfs/dbraw/zinc/29/59/13/344295913.db2.gz	DJUYYVAYONAXMF-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
Cc1ccc(C#N)c(C(N)=O)c1	167038493	344296007	/nfs/dbraw/zinc/29/60/07/344296007.db2.gz	MXSXRYLFRJOTQD-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C#C[C@H](C)NC(=O)CC=C	167034908	344296020	/nfs/dbraw/zinc/29/60/20/344296020.db2.gz	DJUYYVAYONAXMF-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccc(=O)oc1	167032548	344296035	/nfs/dbraw/zinc/29/60/35/344296035.db2.gz	IFDPCWDCNQLPIX-SSDOTTSWSA-N	0	0	191.186	0.391	10	30		ACEERN
C#C[C@H](C)NC(=O)OCC	167040776	344296052	/nfs/dbraw/zinc/29/60/52/344296052.db2.gz	SJQIHVDBINXWEL-LURJTMIESA-N	0	0	141.170	0.754	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccc(=O)oc1	167032440	344296071	/nfs/dbraw/zinc/29/60/71/344296071.db2.gz	IFDPCWDCNQLPIX-ZETCQYMHSA-N	0	0	191.186	0.391	10	30		ACEERN
C#C[C@@H](C)NC(=O)OCC	167040883	344296113	/nfs/dbraw/zinc/29/61/13/344296113.db2.gz	SJQIHVDBINXWEL-ZCFIWIBFSA-N	0	0	141.170	0.754	10	30		ACEERN
C#CCNc1ncc(OC)cn1	167042214	344296130	/nfs/dbraw/zinc/29/61/30/344296130.db2.gz	CBEGZHPQUOFBKF-UHFFFAOYSA-N	0	0	163.180	0.530	10	30		ACEERN
CC#CC[C@@H](CC)NN	167062545	344296286	/nfs/dbraw/zinc/29/62/86/344296286.db2.gz	BBFRXVRJXGWCFE-SSDOTTSWSA-N	0	0	126.203	0.642	10	30		ACEERN
CC#CC[C@H](CC)NN	167062433	344296343	/nfs/dbraw/zinc/29/63/43/344296343.db2.gz	BBFRXVRJXGWCFE-ZETCQYMHSA-N	0	0	126.203	0.642	10	30		ACEERN
C#C[C@@H](C)NS(=O)(=O)C(F)F	167047810	344296393	/nfs/dbraw/zinc/29/63/93/344296393.db2.gz	GWWYIQRILIHZHK-SCSAIBSYSA-N	0	0	183.179	0.150	10	30		ACEERN
C#C[C@H](C)NS(=O)(=O)C(F)F	167047712	344296584	/nfs/dbraw/zinc/29/65/84/344296584.db2.gz	GWWYIQRILIHZHK-BYPYZUCNSA-N	0	0	183.179	0.150	10	30		ACEERN
CC#CCNc1ncc(OC)cn1	167063850	344296626	/nfs/dbraw/zinc/29/66/26/344296626.db2.gz	SFCMFLCOFKSZNY-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#C[C@@H](C)N1C(=O)C[C@@H](C)C1=O	167068484	344296725	/nfs/dbraw/zinc/29/67/25/344296725.db2.gz	ITPOXYIHVXNVJI-RNFRBKRXSA-N	0	0	165.192	0.403	10	30		ACEERN
C#CC[C@@H](CC)NN	167081294	344296755	/nfs/dbraw/zinc/29/67/55/344296755.db2.gz	VILGTSOIFAGQNJ-ZCFIWIBFSA-N	0	0	112.176	0.252	10	30		ACEERN
C#C[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	167066327	344296774	/nfs/dbraw/zinc/29/67/74/344296774.db2.gz	SAECJAXSURBVRV-BIIVOSGPSA-N	0	0	191.230	0.649	10	30		ACEERN
C#C[C@@H](C)N1C(=O)C[C@H](C)C1=O	167068547	344296783	/nfs/dbraw/zinc/29/67/83/344296783.db2.gz	ITPOXYIHVXNVJI-NKWVEPMBSA-N	0	0	165.192	0.403	10	30		ACEERN
C#C[C@H](C)N1CCOC1=O	167070456	344296792	/nfs/dbraw/zinc/29/67/92/344296792.db2.gz	ULZXCKHWVWXNAL-LURJTMIESA-N	0	0	139.154	0.460	10	30		ACEERN
C#CC[C@H](CC)NN	167081185	344296821	/nfs/dbraw/zinc/29/68/21/344296821.db2.gz	VILGTSOIFAGQNJ-LURJTMIESA-N	0	0	112.176	0.252	10	30		ACEERN
C#C[C@H](C)N1C(=O)C[C@@H](C)C1=O	167068331	344296841	/nfs/dbraw/zinc/29/68/41/344296841.db2.gz	ITPOXYIHVXNVJI-RQJHMYQMSA-N	0	0	165.192	0.403	10	30		ACEERN
C#C[C@H](C)N1C(=O)CCCCC1=O	167069094	344296844	/nfs/dbraw/zinc/29/68/44/344296844.db2.gz	PCYXPEBUOIMEPV-QMMMGPOBSA-N	0	0	179.219	0.937	10	30		ACEERN
C#C[C@@H](C)N1C(=O)CCCCC1=O	167069201	344296904	/nfs/dbraw/zinc/29/69/04/344296904.db2.gz	PCYXPEBUOIMEPV-MRVPVSSYSA-N	0	0	179.219	0.937	10	30		ACEERN
C#C[C@H](C)N1C(=O)CC(C)CC1=O	167065512	344296918	/nfs/dbraw/zinc/29/69/18/344296918.db2.gz	URSHJZIDYCINII-QMMMGPOBSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@H](C)Nc1ncc(OC)cn1	167075980	344296950	/nfs/dbraw/zinc/29/69/50/344296950.db2.gz	BKFJHPBBFWYKPS-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)N1C(=O)CC(C)CC1=O	167065613	344296957	/nfs/dbraw/zinc/29/69/57/344296957.db2.gz	URSHJZIDYCINII-MRVPVSSYSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@@H](C)N1CCCNC1=O	167070118	344296961	/nfs/dbraw/zinc/29/69/61/344296961.db2.gz	OZEGQVSPWRDKQA-SSDOTTSWSA-N	0	0	152.197	0.423	10	30		ACEERN
C=CC[C@@H](CC)NN	167084974	344296975	/nfs/dbraw/zinc/29/69/75/344296975.db2.gz	HASYKMKXWBSXFS-ZCFIWIBFSA-N	0	0	114.192	0.804	10	30		ACEERN
C#C[C@H](C)N1CCCNC1=O	167070020	344296987	/nfs/dbraw/zinc/29/69/87/344296987.db2.gz	OZEGQVSPWRDKQA-ZETCQYMHSA-N	0	0	152.197	0.423	10	30		ACEERN
C#C[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	167066406	344296995	/nfs/dbraw/zinc/29/69/95/344296995.db2.gz	SAECJAXSURBVRV-PRJMDXOYSA-N	0	0	191.230	0.649	10	30		ACEERN
C#C[C@H](C)N1C(=O)C[C@H](C)C1=O	167068403	344297009	/nfs/dbraw/zinc/29/70/09/344297009.db2.gz	ITPOXYIHVXNVJI-BQBZGAKWSA-N	0	0	165.192	0.403	10	30		ACEERN
C=CC[C@H](CC)NN	167084873	344297019	/nfs/dbraw/zinc/29/70/19/344297019.db2.gz	HASYKMKXWBSXFS-LURJTMIESA-N	0	0	114.192	0.804	10	30		ACEERN
C#C[C@H](C)N1CCCOC1=O	167070234	344297023	/nfs/dbraw/zinc/29/70/23/344297023.db2.gz	GSHHUJXUTAGDDX-ZETCQYMHSA-N	0	0	153.181	0.850	10	30		ACEERN
C#C[C@@H](C)N1CCCOC1=O	167070349	344297048	/nfs/dbraw/zinc/29/70/48/344297048.db2.gz	GSHHUJXUTAGDDX-SSDOTTSWSA-N	0	0	153.181	0.850	10	30		ACEERN
C#C[C@@H](C)Nc1ncc(OC)cn1	167076085	344297076	/nfs/dbraw/zinc/29/70/76/344297076.db2.gz	BKFJHPBBFWYKPS-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)N1CCOC1=O	167070564	344297097	/nfs/dbraw/zinc/29/70/97/344297097.db2.gz	ULZXCKHWVWXNAL-ZCFIWIBFSA-N	0	0	139.154	0.460	10	30		ACEERN
C=C(C)[C@H](CC)NN	167103530	344297176	/nfs/dbraw/zinc/29/71/76/344297176.db2.gz	QQLFUTBEKCSHLA-LURJTMIESA-N	0	0	114.192	0.804	10	30		ACEERN
C=C(C)[C@@H](CC)NN	167103618	344297351	/nfs/dbraw/zinc/29/73/51/344297351.db2.gz	QQLFUTBEKCSHLA-ZCFIWIBFSA-N	0	0	114.192	0.804	10	30		ACEERN
CCc1[nH]c(=O)ccc1C#N	167126031	344297654	/nfs/dbraw/zinc/29/76/54/344297654.db2.gz	YNASGZGEZQXEGI-UHFFFAOYSA-N	0	0	148.165	0.809	10	30		ACEERN
C#CCC[C@@H](C)NN	167139884	344298126	/nfs/dbraw/zinc/29/81/26/344298126.db2.gz	JTRAFUWUPPSECU-ZCFIWIBFSA-N	0	0	112.176	0.252	10	30		ACEERN
CC#CC[C@@H](C)NN	167132435	344298130	/nfs/dbraw/zinc/29/81/30/344298130.db2.gz	SAKSFJZDYICKNK-ZCFIWIBFSA-N	0	0	112.176	0.252	10	30		ACEERN
CO/C=C(/OC(C)=O)C(C)=O	167132568	344298142	/nfs/dbraw/zinc/29/81/42/344298142.db2.gz	FNJQMZSSPJYRSD-QPJJXVBHSA-N	0	0	158.153	0.626	10	30		ACEERN
CC#CC[C@H](C)NN	167132538	344298217	/nfs/dbraw/zinc/29/82/17/344298217.db2.gz	SAKSFJZDYICKNK-LURJTMIESA-N	0	0	112.176	0.252	10	30		ACEERN
C#CCC[C@H](C)NN	167139782	344298301	/nfs/dbraw/zinc/29/83/01/344298301.db2.gz	JTRAFUWUPPSECU-LURJTMIESA-N	0	0	112.176	0.252	10	30		ACEERN
C=CC[C@H](C)NN	167150932	344298608	/nfs/dbraw/zinc/29/86/08/344298608.db2.gz	LXYXQPOVSWVYJU-YFKPBYRVSA-N	0	0	100.165	0.414	10	30		ACEERN
CC#CCC[C@@H](C)NN	167155070	344298827	/nfs/dbraw/zinc/29/88/27/344298827.db2.gz	PTECHIXQFFPKIH-SSDOTTSWSA-N	0	0	126.203	0.642	10	30		ACEERN
CC#CCC[C@H](C)NN	167155172	344298839	/nfs/dbraw/zinc/29/88/39/344298839.db2.gz	PTECHIXQFFPKIH-ZETCQYMHSA-N	0	0	126.203	0.642	10	30		ACEERN
O=CC12CCC(CC1)O2	167158023	344298853	/nfs/dbraw/zinc/29/88/53/344298853.db2.gz	IQIUNCBPNCTWLU-UHFFFAOYSA-N	0	0	126.155	0.897	10	30		ACEERN
C=CC[C@@H](C)NN	167151024	344298926	/nfs/dbraw/zinc/29/89/26/344298926.db2.gz	LXYXQPOVSWVYJU-RXMQYKEDSA-N	0	0	100.165	0.414	10	30		ACEERN
C=C(C)C[C@H](C)NN	167163826	344299026	/nfs/dbraw/zinc/29/90/26/344299026.db2.gz	VHWRLTOAPFMWET-LURJTMIESA-N	0	0	114.192	0.804	10	30		ACEERN
C=C(C)C[C@@H](C)NN	167163933	344299062	/nfs/dbraw/zinc/29/90/62/344299062.db2.gz	VHWRLTOAPFMWET-ZCFIWIBFSA-N	0	0	114.192	0.804	10	30		ACEERN
C#C[C@H](C)N1C(=O)N=C(N)[C@]1(C)CC	167224965	344300192	/nfs/dbraw/zinc/30/01/92/344300192.db2.gz	NFLSVOGHZBNBJJ-XVKPBYJWSA-N	0	0	193.250	0.970	10	30		ACEERN
C#C[C@H](C)N1C(=O)N=C(N)[C@@]1(C)CC	167224873	344300257	/nfs/dbraw/zinc/30/02/57/344300257.db2.gz	NFLSVOGHZBNBJJ-OIBJUYFYSA-N	0	0	193.250	0.970	10	30		ACEERN
C#C[C@@H](C)N1C(=O)N=C(N)[C@@]1(C)CC	167225052	344300312	/nfs/dbraw/zinc/30/03/12/344300312.db2.gz	NFLSVOGHZBNBJJ-GMSGAONNSA-N	0	0	193.250	0.970	10	30		ACEERN
C#C[C@H](C)N1C(=O)N=C(N)C1(C)C	167221694	344300341	/nfs/dbraw/zinc/30/03/41/344300341.db2.gz	UZFGBYTXWQKFPN-LURJTMIESA-N	0	0	179.223	0.580	10	30		ACEERN
C#C[C@H](C)N1C[C@H](C)C(=O)NC1=O	167219448	344300388	/nfs/dbraw/zinc/30/03/88/344300388.db2.gz	XGTAXOKSGSNTIW-BQBZGAKWSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@H](C)N1C[C@@H](C)C(=O)NC1=O	167219343	344300443	/nfs/dbraw/zinc/30/04/43/344300443.db2.gz	XGTAXOKSGSNTIW-RQJHMYQMSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@@H](C)N1C[C@H](C)C(=O)NC1=O	167219642	344300447	/nfs/dbraw/zinc/30/04/47/344300447.db2.gz	XGTAXOKSGSNTIW-NKWVEPMBSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@@H](C)n1c(C)c(N)[nH]c1=O	167234815	344300670	/nfs/dbraw/zinc/30/06/70/344300670.db2.gz	KPJPAFYONNRSTF-PHDIDXHHSA-N	0	0	165.196	0.189	10	30		ACEERN
C#C[C@H](C)Nc1ccc(N)nn1	167245865	344300685	/nfs/dbraw/zinc/30/06/85/344300685.db2.gz	JNKPDQSDCNYIBI-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@@H](C)Nc1ccc(N)nn1	167245968	344300709	/nfs/dbraw/zinc/30/07/09/344300709.db2.gz	JNKPDQSDCNYIBI-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@@H](C)Nc1nccc(N)n1	167245527	344300752	/nfs/dbraw/zinc/30/07/52/344300752.db2.gz	JDGDTWHOTQOARL-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@@H](C)n1c(C)c(N)[nH]c1=O	167234900	344300762	/nfs/dbraw/zinc/30/07/62/344300762.db2.gz	KPJPAFYONNRSTF-RITPCOANSA-N	0	0	165.196	0.189	10	30		ACEERN
C#C[C@H](C)n1c(CC)c(N)[nH]c1=O	167233688	344300812	/nfs/dbraw/zinc/30/08/12/344300812.db2.gz	YZIXUHAVBYCPLH-BQBZGAKWSA-N	0	0	179.223	0.580	10	30		ACEERN
C#C[C@H](C)Nc1nccc(N)n1	167245421	344300824	/nfs/dbraw/zinc/30/08/24/344300824.db2.gz	JDGDTWHOTQOARL-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@H](C)Nc1cnc(N)cn1	167245639	344300829	/nfs/dbraw/zinc/30/08/29/344300829.db2.gz	PVPMATVGMZJXPL-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@@H](C)n1c(CC)c(N)[nH]c1=O	167233784	344300846	/nfs/dbraw/zinc/30/08/46/344300846.db2.gz	YZIXUHAVBYCPLH-RNFRBKRXSA-N	0	0	179.223	0.580	10	30		ACEERN
C#C[C@@H](C)N1C(=O)N=C(N)[C@]1(C)CC	167225157	344300860	/nfs/dbraw/zinc/30/08/60/344300860.db2.gz	NFLSVOGHZBNBJJ-XCBNKYQSSA-N	0	0	193.250	0.970	10	30		ACEERN
C#C[C@@H](C)Nc1cnc(N)cn1	167245748	344300877	/nfs/dbraw/zinc/30/08/77/344300877.db2.gz	PVPMATVGMZJXPL-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@H](C)n1c(CC)c(N)[nH]c1=O	167233582	344300880	/nfs/dbraw/zinc/30/08/80/344300880.db2.gz	YZIXUHAVBYCPLH-NKWVEPMBSA-N	0	0	179.223	0.580	10	30		ACEERN
C#C[C@H](C)Nc1cncc(N)n1	167244810	344300882	/nfs/dbraw/zinc/30/08/82/344300882.db2.gz	HBNZWWLSDBHDGR-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@@H](C)Nc1cncc(N)n1	167244898	344300888	/nfs/dbraw/zinc/30/08/88/344300888.db2.gz	HBNZWWLSDBHDGR-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#C[C@H](C)n1c(C)c(N)[nH]c1=O	167234737	344300927	/nfs/dbraw/zinc/30/09/27/344300927.db2.gz	KPJPAFYONNRSTF-WDSKDSINSA-N	0	0	165.196	0.189	10	30		ACEERN
C#C[C@H](C)n1c(C)c(N)[nH]c1=O	167234664	344300965	/nfs/dbraw/zinc/30/09/65/344300965.db2.gz	KPJPAFYONNRSTF-NTSWFWBYSA-N	0	0	165.196	0.189	10	30		ACEERN
C#C[C@@H](C)n1c(CC)c(N)[nH]c1=O	167233884	344300969	/nfs/dbraw/zinc/30/09/69/344300969.db2.gz	YZIXUHAVBYCPLH-RQJHMYQMSA-N	0	0	179.223	0.580	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CC=O)C1	167272025	344301682	/nfs/dbraw/zinc/30/16/82/344301682.db2.gz	FZNAADMFODUXON-QMMMGPOBSA-N	0	0	169.224	0.690	10	30		ACEERN
CC(C)[C@@H]1CC(=O)N(CC=O)C1	167271922	344301759	/nfs/dbraw/zinc/30/17/59/344301759.db2.gz	FZNAADMFODUXON-MRVPVSSYSA-N	0	0	169.224	0.690	10	30		ACEERN
C#C[C@H](CCC)NN	167285721	344301774	/nfs/dbraw/zinc/30/17/74/344301774.db2.gz	YIOPRUJDQRSABD-ZCFIWIBFSA-N	0	0	112.176	0.252	10	30		ACEERN
C#C[C@@H](CCC)NN	167285821	344301908	/nfs/dbraw/zinc/30/19/08/344301908.db2.gz	YIOPRUJDQRSABD-LURJTMIESA-N	0	0	112.176	0.252	10	30		ACEERN
C=C1COCCOC1	167288993	344301961	/nfs/dbraw/zinc/30/19/61/344301961.db2.gz	DQXYFBLUOIXBIY-UHFFFAOYSA-N	0	0	114.144	0.589	10	30		ACEERN
C=CC(=O)[C@@H](C)S(C)(=O)=O	167344822	344302811	/nfs/dbraw/zinc/30/28/11/344302811.db2.gz	BUJOQDHTUIDHTQ-RXMQYKEDSA-N	0	0	162.210	0.175	10	30		ACEERN
C=C[C@@H](NN)C1CC1	167345886	344302936	/nfs/dbraw/zinc/30/29/36/344302936.db2.gz	HRYMRUJZUFJOKP-ZCFIWIBFSA-N	0	0	112.176	0.414	10	30		ACEERN
C=CC(=O)[C@H](C)S(C)(=O)=O	167344704	344302981	/nfs/dbraw/zinc/30/29/81/344302981.db2.gz	BUJOQDHTUIDHTQ-YFKPBYRVSA-N	0	0	162.210	0.175	10	30		ACEERN
C=C[C@H](NN)C1CC1	167345781	344303018	/nfs/dbraw/zinc/30/30/18/344303018.db2.gz	HRYMRUJZUFJOKP-LURJTMIESA-N	0	0	112.176	0.414	10	30		ACEERN
N#CCc1nc2ncnc(N)c2[nH]1	167340522	344303169	/nfs/dbraw/zinc/30/31/69/344303169.db2.gz	XHWSAOHJJPBRIP-UHFFFAOYSA-N	0	0	174.167	0.001	10	30		ACEERN
CC#CC[C@@H](NN)C1CC1	167358973	344303427	/nfs/dbraw/zinc/30/34/27/344303427.db2.gz	HUIJNCOTJXGGSO-MRVPVSSYSA-N	0	0	138.214	0.642	10	30		ACEERN
CC#CC[C@H](NN)C1CC1	167358861	344303635	/nfs/dbraw/zinc/30/36/35/344303635.db2.gz	HUIJNCOTJXGGSO-QMMMGPOBSA-N	0	0	138.214	0.642	10	30		ACEERN
C#C[C@@H](C)OC(=O)CC	167377287	344303851	/nfs/dbraw/zinc/30/38/51/344303851.db2.gz	AKFLRLLSWBFPJF-ZCFIWIBFSA-N	0	0	126.155	0.961	10	30		ACEERN
C[C@@H](S)C(=O)NC[C@H]1CCCO1	167373034	344303861	/nfs/dbraw/zinc/30/38/61/344303861.db2.gz	SNZUKOJXRLTFFC-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
COC(=O)c1ncn([C@H](C)C#N)n1	167382275	344303870	/nfs/dbraw/zinc/30/38/70/344303870.db2.gz	HHRZNMXJAUYEHZ-RXMQYKEDSA-N	0	0	180.167	0.149	10	30		ACEERN
C[C@H](S)C(=O)NC[C@@H]1CCCO1	167372938	344303879	/nfs/dbraw/zinc/30/38/79/344303879.db2.gz	SNZUKOJXRLTFFC-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CC[C@@H](NN)C1CC1	167379815	344303883	/nfs/dbraw/zinc/30/38/83/344303883.db2.gz	DLSHFAZCFGGMMD-SSDOTTSWSA-N	0	0	124.187	0.252	10	30		ACEERN
C#C[C@H](C)OC(=O)CC	167377232	344303905	/nfs/dbraw/zinc/30/39/05/344303905.db2.gz	AKFLRLLSWBFPJF-LURJTMIESA-N	0	0	126.155	0.961	10	30		ACEERN
COC(=O)c1ncn([C@@H](C)C#N)n1	167382175	344304011	/nfs/dbraw/zinc/30/40/11/344304011.db2.gz	HHRZNMXJAUYEHZ-YFKPBYRVSA-N	0	0	180.167	0.149	10	30		ACEERN
C#CC[C@H](NN)C1CC1	167379728	344304020	/nfs/dbraw/zinc/30/40/20/344304020.db2.gz	DLSHFAZCFGGMMD-ZETCQYMHSA-N	0	0	124.187	0.252	10	30		ACEERN
C[C@@H](S)C(=O)NC[C@@H]1CCCO1	167372832	344304036	/nfs/dbraw/zinc/30/40/36/344304036.db2.gz	SNZUKOJXRLTFFC-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@H](S)C(=O)NC[C@H]1CCCO1	167373143	344304037	/nfs/dbraw/zinc/30/40/37/344304037.db2.gz	SNZUKOJXRLTFFC-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
C=C(C)[C@H](NN)C1CC1	167403461	344304304	/nfs/dbraw/zinc/30/43/04/344304304.db2.gz	UMUAFSYQLGELNA-ZETCQYMHSA-N	0	0	126.203	0.804	10	30		ACEERN
C=C(C)[C@@H](NN)C1CC1	167403566	344304402	/nfs/dbraw/zinc/30/44/02/344304402.db2.gz	UMUAFSYQLGELNA-SSDOTTSWSA-N	0	0	126.203	0.804	10	30		ACEERN
C=C(C)CNC(=O)c1cc(N)n[nH]1	167416589	344304859	/nfs/dbraw/zinc/30/48/59/344304859.db2.gz	DFMNRHUWGXFLHH-UHFFFAOYSA-N	0	0	180.211	0.298	10	30		ACEERN
C=C(C)CNC(=O)c1nn(C)cc1N	167415991	344304980	/nfs/dbraw/zinc/30/49/80/344304980.db2.gz	RLPAKHZJQDRCRV-UHFFFAOYSA-N	0	0	194.238	0.308	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@H](C)CC[NH2+]1	167449544	344305251	/nfs/dbraw/zinc/30/52/51/344305251.db2.gz	QUCYXHIRFBRUQX-ZJUUUORDSA-N	0	0	194.278	0.514	10	30		ACEERN
C#CCCNC(=O)[C@@H]1C[C@@H](C)CC[NH2+]1	167449656	344305309	/nfs/dbraw/zinc/30/53/09/344305309.db2.gz	QUCYXHIRFBRUQX-UWVGGRQHSA-N	0	0	194.278	0.514	10	30		ACEERN
C[C@]1(C#N)CCS(=O)(=O)C1	167434703	344305327	/nfs/dbraw/zinc/30/53/27/344305327.db2.gz	PVMIVUXEICOQMC-ZCFIWIBFSA-N	0	0	159.210	0.335	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@@H](C)CC[NH2+]1	167449896	344305421	/nfs/dbraw/zinc/30/54/21/344305421.db2.gz	QUCYXHIRFBRUQX-VHSXEESVSA-N	0	0	194.278	0.514	10	30		ACEERN
C[C@@]1(C#N)CCS(=O)(=O)C1	167434814	344305508	/nfs/dbraw/zinc/30/55/08/344305508.db2.gz	PVMIVUXEICOQMC-LURJTMIESA-N	0	0	159.210	0.335	10	30		ACEERN
C#CCCNC(=O)[C@H]1C[C@H](C)CC[NH2+]1	167449789	344305549	/nfs/dbraw/zinc/30/55/49/344305549.db2.gz	QUCYXHIRFBRUQX-NXEZZACHSA-N	0	0	194.278	0.514	10	30		ACEERN
C=CCN[S@](C)=O	167459498	344305713	/nfs/dbraw/zinc/30/57/13/344305713.db2.gz	NZIAONSHHBACPJ-SSDOTTSWSA-N	0	0	119.189	0.056	10	30		ACEERN
C[C@@](O)(C=O)C1=CCCCO1	167468134	344305743	/nfs/dbraw/zinc/30/57/43/344305743.db2.gz	MHQIMKUZOCWDNX-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
O=C[C@@H](O)C1=CCCCO1	167467193	344305765	/nfs/dbraw/zinc/30/57/65/344305765.db2.gz	WANCTJFYYZJROQ-ZCFIWIBFSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@](O)(C=O)C1=CCCCO1	167468243	344305786	/nfs/dbraw/zinc/30/57/86/344305786.db2.gz	MHQIMKUZOCWDNX-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
C=C(C)Cn1cnc(CN)n1	167470531	344305828	/nfs/dbraw/zinc/30/58/28/344305828.db2.gz	IVVOQBWYHGWSBN-UHFFFAOYSA-N	0	0	152.201	0.313	10	30		ACEERN
O=C[C@H](O)C1=CCCCO1	167467307	344305892	/nfs/dbraw/zinc/30/58/92/344305892.db2.gz	WANCTJFYYZJROQ-LURJTMIESA-N	0	0	142.154	0.241	10	30		ACEERN
C=CCN[S@@](C)=O	167459388	344305948	/nfs/dbraw/zinc/30/59/48/344305948.db2.gz	NZIAONSHHBACPJ-ZETCQYMHSA-N	0	0	119.189	0.056	10	30		ACEERN
C#C[C@@H](NN)C(C)(C)C	167472168	344306237	/nfs/dbraw/zinc/30/62/37/344306237.db2.gz	NKAAQSOAHLCOMN-ZCFIWIBFSA-N	0	0	126.203	0.498	10	30		ACEERN
C#CC[C@@H](NN)C(C)(C)C	167484823	344306400	/nfs/dbraw/zinc/30/64/00/344306400.db2.gz	DWZLBMXVVWQKTF-SSDOTTSWSA-N	0	0	140.230	0.888	10	30		ACEERN
CC#CCn1cnc(CNC)n1	167481803	344306408	/nfs/dbraw/zinc/30/64/08/344306408.db2.gz	RVKSVPSDDATOTR-UHFFFAOYSA-N	0	0	164.212	0.021	10	30		ACEERN
C#C[C@H](NN)C(C)(C)C	167472269	344306496	/nfs/dbraw/zinc/30/64/96/344306496.db2.gz	NKAAQSOAHLCOMN-LURJTMIESA-N	0	0	126.203	0.498	10	30		ACEERN
C#CC[C@H](NN)C(C)(C)C	167484932	344306508	/nfs/dbraw/zinc/30/65/08/344306508.db2.gz	DWZLBMXVVWQKTF-ZETCQYMHSA-N	0	0	140.230	0.888	10	30		ACEERN
COCC(=O)C1=CCCCO1	167504627	344306777	/nfs/dbraw/zinc/30/67/77/344306777.db2.gz	YQGCBPXLWGNNRF-UHFFFAOYSA-N	0	0	156.181	0.896	10	30		ACEERN
C=CC[C@@H](C#N)S(C)(=O)=O	167490570	344306796	/nfs/dbraw/zinc/30/67/96/344306796.db2.gz	DRRIYWNRJGIPOH-LURJTMIESA-N	0	0	159.210	0.499	10	30		ACEERN
C=CC[C@H](C#N)S(C)(=O)=O	167490687	344307015	/nfs/dbraw/zinc/30/70/15/344307015.db2.gz	DRRIYWNRJGIPOH-ZCFIWIBFSA-N	0	0	159.210	0.499	10	30		ACEERN
C=C[C@H](NN)c1cnccn1	167531299	344307157	/nfs/dbraw/zinc/30/71/57/344307157.db2.gz	OHPINCXTSLRGCM-LURJTMIESA-N	0	0	150.185	0.167	10	30		ACEERN
O=C(C1=CCCCO1)c1nc[nH]n1	167513270	344307174	/nfs/dbraw/zinc/30/71/74/344307174.db2.gz	GNNLZNJOUIESLP-UHFFFAOYSA-N	0	0	179.179	0.682	10	30		ACEERN
C=C[C@@H](NN)c1cnccn1	167531398	344307297	/nfs/dbraw/zinc/30/72/97/344307297.db2.gz	OHPINCXTSLRGCM-ZCFIWIBFSA-N	0	0	150.185	0.167	10	30		ACEERN
O=C(C1=CCCCO1)c1cn[nH]n1	167521022	344307338	/nfs/dbraw/zinc/30/73/38/344307338.db2.gz	AIMLSQHTSQKFKZ-UHFFFAOYSA-N	0	0	179.179	0.682	10	30		ACEERN
COc1nccnc1C#CCCO	167540198	344307843	/nfs/dbraw/zinc/30/78/43/344307843.db2.gz	ICYMEIYZPZBYJA-UHFFFAOYSA-N	0	0	178.191	0.219	10	30		ACEERN
COc1nccnc1CC=O	167552185	344307853	/nfs/dbraw/zinc/30/78/53/344307853.db2.gz	YTHZJSXFNRMQFZ-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
C#CC[C@H](NN)c1cnccn1	167555642	344308328	/nfs/dbraw/zinc/30/83/28/344308328.db2.gz	RKTIPCHMRVKTIM-ZETCQYMHSA-N	0	0	162.196	0.004	10	30		ACEERN
C#CC[C@@H](NN)c1cnccn1	167555756	344308405	/nfs/dbraw/zinc/30/84/05/344308405.db2.gz	RKTIPCHMRVKTIM-SSDOTTSWSA-N	0	0	162.196	0.004	10	30		ACEERN
C=C[C@H](NN)c1ncccn1	167589747	344308844	/nfs/dbraw/zinc/30/88/44/344308844.db2.gz	GFMFZFZYMPVRNQ-LURJTMIESA-N	0	0	150.185	0.167	10	30		ACEERN
C=C[C@@H](NN)c1ncccn1	167589858	344308961	/nfs/dbraw/zinc/30/89/61/344308961.db2.gz	GFMFZFZYMPVRNQ-ZCFIWIBFSA-N	0	0	150.185	0.167	10	30		ACEERN
C=C(C)CN1CCC(=O)C1=O	167606024	344309135	/nfs/dbraw/zinc/30/91/35/344309135.db2.gz	IXFKEEXZNGABLF-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C=C(C)CN1CC(=O)CC1=O	167606146	344309159	/nfs/dbraw/zinc/30/91/59/344309159.db2.gz	CNUTUHDMBVJDTN-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C=C(C)CN1CCC(=O)CC1=O	167605912	344309458	/nfs/dbraw/zinc/30/94/58/344309458.db2.gz	PBENSYRCTYHUCP-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
C=C(C)CNc1cc(=O)[nH]cn1	167628481	344309711	/nfs/dbraw/zinc/30/97/11/344309711.db2.gz	LSOJGYYFROCDQI-UHFFFAOYSA-N	0	0	165.196	0.758	10	30		ACEERN
Nc1cccc(CCC(=O)NO)c1	167627057	344309719	/nfs/dbraw/zinc/30/97/19/344309719.db2.gz	ZIGIVPLGVYWFDK-UHFFFAOYSA-N	0	0	180.207	0.707	10	30		ACEERN
C=C(C)CNc1nc[nH]c(=O)c1N	167615777	344309853	/nfs/dbraw/zinc/30/98/53/344309853.db2.gz	HYHAVOCFNDEUDR-UHFFFAOYSA-N	0	0	180.211	0.340	10	30		ACEERN
C=C(C)CNc1ncc[nH]c1=O	167622515	344309878	/nfs/dbraw/zinc/30/98/78/344309878.db2.gz	IIXNLBIZXXVZLX-UHFFFAOYSA-N	0	0	165.196	0.758	10	30		ACEERN
CC#CCNC(=O)c1cc(N)c[nH]1	167649363	344310067	/nfs/dbraw/zinc/31/00/67/344310067.db2.gz	QWGNOSHJWOYONH-UHFFFAOYSA-N	0	0	177.207	0.350	10	30		ACEERN
C=C(C)CNc1nc[nH]c(=O)c1OC	167636682	344310299	/nfs/dbraw/zinc/31/02/99/344310299.db2.gz	VYXQNKYNUKBLQS-UHFFFAOYSA-N	0	0	195.222	0.767	10	30		ACEERN
C=C(C)Cn1c(=O)[nH][nH]c1=S	167683079	344311020	/nfs/dbraw/zinc/31/10/20/344311020.db2.gz	ZXCCPNZWECMDGG-UHFFFAOYSA-N	0	0	171.225	0.436	10	30		ACEERN
C#CCC(=O)[C@@H](C)S(C)(=O)=O	167696679	344311509	/nfs/dbraw/zinc/31/15/09/344311509.db2.gz	LWFXOYQNTWNBFR-ZCFIWIBFSA-N	0	0	174.221	0.012	10	30		ACEERN
CC#CCN[C@H](CC)C(=O)OC	167684429	344311547	/nfs/dbraw/zinc/31/15/47/344311547.db2.gz	CVWHQUGCMSZHDP-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
CC#CCN[C@@H](CC)C(=O)OC	167684315	344311585	/nfs/dbraw/zinc/31/15/85/344311585.db2.gz	CVWHQUGCMSZHDP-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#C[C@@H](NN)C1CCCC1	167699330	344311878	/nfs/dbraw/zinc/31/18/78/344311878.db2.gz	QIJRTYOTGVDJSF-MRVPVSSYSA-N	0	0	138.214	0.642	10	30		ACEERN
[NH3+]C1(C(=O)C2=CCCCO2)CC1	167699883	344311989	/nfs/dbraw/zinc/31/19/89/344311989.db2.gz	SNRKQDKYTWIIBB-UHFFFAOYSA-N	0	0	167.208	0.741	10	30		ACEERN
C#C[C@H](NN)C1CCCC1	167699255	344312070	/nfs/dbraw/zinc/31/20/70/344312070.db2.gz	QIJRTYOTGVDJSF-QMMMGPOBSA-N	0	0	138.214	0.642	10	30		ACEERN
Nc1cccc(/C=C/C(=O)NO)c1	167703399	344312227	/nfs/dbraw/zinc/31/22/27/344312227.db2.gz	QEBFMMMFZCQZTK-SNAWJCMRSA-N	0	0	178.191	0.787	10	30		ACEERN
CC#CCNCc1cnco1	167714285	344312286	/nfs/dbraw/zinc/31/22/86/344312286.db2.gz	RYXMUGSAFIFWKQ-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
C=C(C)CN1C[C@H](C)C(=O)NC1=O	167713243	344312308	/nfs/dbraw/zinc/31/23/08/344312308.db2.gz	DSEPUUIQFCPTSK-ZETCQYMHSA-N	0	0	182.223	0.750	10	30		ACEERN
C=C(C)CNc1n[nH]c(N)n1	167712876	344312399	/nfs/dbraw/zinc/31/23/99/344312399.db2.gz	QAEKRTIFZXEIHU-UHFFFAOYSA-N	0	0	153.189	0.375	10	30		ACEERN
C=C(C)CN1CC(=O)NC1=O	167713356	344312461	/nfs/dbraw/zinc/31/24/61/344312461.db2.gz	WHXXQDPNDYVZLK-UHFFFAOYSA-N	0	0	154.169	0.114	10	30		ACEERN
C=C(C)CN1C[C@@H](C)C(=O)NC1=O	167713130	344312654	/nfs/dbraw/zinc/31/26/54/344312654.db2.gz	DSEPUUIQFCPTSK-SSDOTTSWSA-N	0	0	182.223	0.750	10	30		ACEERN
C#CCn1ncc(Cl)c(NC)c1=O	167797785	344314584	/nfs/dbraw/zinc/31/45/84/344314584.db2.gz	BIHMULSGFJALBR-UHFFFAOYSA-N	0	0	197.625	0.572	10	30		ACEERN
O=C(CS)N1CCC1	167836059	344315348	/nfs/dbraw/zinc/31/53/48/344315348.db2.gz	STVHYGSBPMFZFJ-UHFFFAOYSA-N	0	0	131.200	0.149	10	30		ACEERN
C=C(Cl)CNC#N	167883802	344315894	/nfs/dbraw/zinc/31/58/94/344315894.db2.gz	PKDGEIVBWJDXSC-UHFFFAOYSA-N	0	0	116.551	0.810	10	30		ACEERN
C=C(Cl)CN[C@@H]1COC[C@H]1O	167876998	344315938	/nfs/dbraw/zinc/31/59/38/344315938.db2.gz	ADZPXONZPLTELP-RNFRBKRXSA-N	0	0	177.631	0.088	10	30		ACEERN
C=C(Cl)CN[C@@H]1COC[C@@H]1O	167876780	344316061	/nfs/dbraw/zinc/31/60/61/344316061.db2.gz	ADZPXONZPLTELP-RQJHMYQMSA-N	0	0	177.631	0.088	10	30		ACEERN
C=C(Cl)CN[C@H]1COC[C@@H]1O	167876895	344316105	/nfs/dbraw/zinc/31/61/05/344316105.db2.gz	ADZPXONZPLTELP-BQBZGAKWSA-N	0	0	177.631	0.088	10	30		ACEERN
C=C(Cl)CN[C@H]1COC[C@H]1O	167877099	344316129	/nfs/dbraw/zinc/31/61/29/344316129.db2.gz	ADZPXONZPLTELP-NKWVEPMBSA-N	0	0	177.631	0.088	10	30		ACEERN
O=C[C@@H]1CCCCS1(=O)=O	167930636	344317030	/nfs/dbraw/zinc/31/70/30/344317030.db2.gz	MIUADJHEOMQRGP-LURJTMIESA-N	0	0	162.210	0.153	10	30		ACEERN
CC#CCNC(=O)c1csc(N)n1	167923348	344317095	/nfs/dbraw/zinc/31/70/95/344317095.db2.gz	BYTJXHNTICHMIQ-UHFFFAOYSA-N	0	0	195.247	0.478	10	30		ACEERN
O=C(NO)c1cccc2[nH]cnc12	167936813	344317138	/nfs/dbraw/zinc/31/71/38/344317138.db2.gz	AHLHPADSBDYQDJ-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
O=C[C@H]1CCCCS1(=O)=O	167930737	344317207	/nfs/dbraw/zinc/31/72/07/344317207.db2.gz	MIUADJHEOMQRGP-ZCFIWIBFSA-N	0	0	162.210	0.153	10	30		ACEERN
CC#CCNC(=O)CC(C)=O	167962221	344317471	/nfs/dbraw/zinc/31/74/71/344317471.db2.gz	VHJLCPXAMJJICE-UHFFFAOYSA-N	0	0	153.181	0.105	10	30		ACEERN
CC#CCNc1ncns1	167990838	344317931	/nfs/dbraw/zinc/31/79/31/344317931.db2.gz	SDNLSASXFKRXHJ-UHFFFAOYSA-N	0	0	153.210	0.973	10	30		ACEERN
CC#CCNc1cn[nH]c(=O)c1Cl	167997507	344318643	/nfs/dbraw/zinc/31/86/43/344318643.db2.gz	CWVWLSYHLWQJSK-UHFFFAOYSA-N	0	0	197.625	0.859	10	30		ACEERN
CC#CCNc1ccncn1	168003267	344318404	/nfs/dbraw/zinc/31/84/04/344318404.db2.gz	AFBBIXZTGCDGST-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
CC#CCNc1cc(OC)ncn1	168001514	344318409	/nfs/dbraw/zinc/31/84/09/344318409.db2.gz	WTJKHHHIANNORJ-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
CC#CCCC(=O)[C@@H](C)[NH3+]	167998656	344318490	/nfs/dbraw/zinc/31/84/90/344318490.db2.gz	UHTNGVJKDVFLCA-SSDOTTSWSA-N	0	0	139.198	0.706	10	30		ACEERN
CC#CCNc1cnccn1	168002589	344318525	/nfs/dbraw/zinc/31/85/25/344318525.db2.gz	DEUDWGHLXUAYIC-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C=C(CO)COC	168003393	344318604	/nfs/dbraw/zinc/31/86/04/344318604.db2.gz	MATQEJYLTJVBQS-UHFFFAOYSA-N	0	0	102.133	0.181	10	30		ACEERN
CC#CCNc1nncs1	168000358	344318676	/nfs/dbraw/zinc/31/86/76/344318676.db2.gz	IWNLZUYXOYKFOJ-UHFFFAOYSA-N	0	0	153.210	0.973	10	30		ACEERN
CC#CCCC(=O)[C@H](C)[NH3+]	167998754	344318714	/nfs/dbraw/zinc/31/87/14/344318714.db2.gz	UHTNGVJKDVFLCA-ZETCQYMHSA-N	0	0	139.198	0.706	10	30		ACEERN
C[C@@](O)(CC=O)C1=CCCO1	168042994	344319367	/nfs/dbraw/zinc/31/93/67/344319367.db2.gz	MJYONIWMZUBFMH-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@@](O)(C=O)C1=CCCO1	168043424	344319472	/nfs/dbraw/zinc/31/94/72/344319472.db2.gz	NWNVFHNRBAQQDJ-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@](O)(C=O)C1=CCCO1	168043526	344319573	/nfs/dbraw/zinc/31/95/73/344319573.db2.gz	NWNVFHNRBAQQDJ-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@](O)(CC=O)C1=CCCO1	168043093	344319599	/nfs/dbraw/zinc/31/95/99/344319599.db2.gz	MJYONIWMZUBFMH-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
CC#CCNC(=O)n1ccnc1	168060410	344320041	/nfs/dbraw/zinc/32/00/41/344320041.db2.gz	BNADURVCLOVZQI-UHFFFAOYSA-N	0	0	163.180	0.464	10	30		ACEERN
O=C(C1=CCCO1)c1ccncn1	168090636	344320271	/nfs/dbraw/zinc/32/02/71/344320271.db2.gz	JLIUWFPFKIUXST-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
O=C(C1=CCCO1)c1ncccn1	168084039	344320384	/nfs/dbraw/zinc/32/03/84/344320384.db2.gz	NQJKBAOGAROXIR-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
COCC(=O)C1=CCCO1	168085367	344320420	/nfs/dbraw/zinc/32/04/20/344320420.db2.gz	QFDJBBMQMKESBO-UHFFFAOYSA-N	0	0	142.154	0.506	10	30		ACEERN
O=C(C1=CCCO1)c1cnccn1	168083919	344320463	/nfs/dbraw/zinc/32/04/63/344320463.db2.gz	SHLZSGNMBPMGKD-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
CN1CCO[C@@H](C(=O)C2=CCCO2)C1	168100889	344320614	/nfs/dbraw/zinc/32/06/14/344320614.db2.gz	JEBHOXGJIWZQCM-SECBINFHSA-N	0	0	197.234	0.190	10	30		ACEERN
O=C(C1=CCCO1)[C@H]1CCOC1	168094288	344320629	/nfs/dbraw/zinc/32/06/29/344320629.db2.gz	CZBWOHXDNRKCSZ-ZETCQYMHSA-N	0	0	168.192	0.896	10	30		ACEERN
O=C(C1=CCCO1)[C@@H]1CCOC1	168094182	344320638	/nfs/dbraw/zinc/32/06/38/344320638.db2.gz	CZBWOHXDNRKCSZ-SSDOTTSWSA-N	0	0	168.192	0.896	10	30		ACEERN
CN(C)CC(=O)C1=CCCO1	168101005	344320695	/nfs/dbraw/zinc/32/06/95/344320695.db2.gz	BHEKWDGDYVDUPY-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
CO[C@@H](C)C(=O)C1=CCCO1	168102094	344320720	/nfs/dbraw/zinc/32/07/20/344320720.db2.gz	PUZMQLRFLDYNDD-LURJTMIESA-N	0	0	156.181	0.895	10	30		ACEERN
O=C(C1=CCCO1)c1ncc[nH]1	168104781	344320788	/nfs/dbraw/zinc/32/07/88/344320788.db2.gz	GJSUOSHSCZRJCB-UHFFFAOYSA-N	0	0	164.164	0.897	10	30		ACEERN
Cn1ccc(C(=O)C2=CCCO2)n1	168093847	344320837	/nfs/dbraw/zinc/32/08/37/344320837.db2.gz	KLLCJSDUWQISHM-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
O=C(C1=CCCO1)c1nc[nH]n1	168094714	344320909	/nfs/dbraw/zinc/32/09/09/344320909.db2.gz	IQVSPLLZXZPCOI-UHFFFAOYSA-N	0	0	165.152	0.292	10	30		ACEERN
Cn1cc(C(=O)C2=CCCO2)cn1	168093729	344320922	/nfs/dbraw/zinc/32/09/22/344320922.db2.gz	FRJOEFMREHSDKN-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
CN1CCO[C@H](C(=O)C2=CCCO2)C1	168100775	344320927	/nfs/dbraw/zinc/32/09/27/344320927.db2.gz	JEBHOXGJIWZQCM-VIFPVBQESA-N	0	0	197.234	0.190	10	30		ACEERN
O=C(C1=CCCO1)c1cn[nH]n1	168105716	344320943	/nfs/dbraw/zinc/32/09/43/344320943.db2.gz	OSRULLCMWQZNKL-UHFFFAOYSA-N	0	0	165.152	0.292	10	30		ACEERN
CO[C@H](C)C(=O)C1=CCCO1	168102171	344320961	/nfs/dbraw/zinc/32/09/61/344320961.db2.gz	PUZMQLRFLDYNDD-ZCFIWIBFSA-N	0	0	156.181	0.895	10	30		ACEERN
Nc1n[nH]cc1C(=O)C1=CCCO1	168094944	344320976	/nfs/dbraw/zinc/32/09/76/344320976.db2.gz	LTPKPFNCDKFARP-UHFFFAOYSA-N	0	0	179.179	0.479	10	30		ACEERN
Cn1ccnc1C(=O)C1=CCCO1	168107257	344321067	/nfs/dbraw/zinc/32/10/67/344321067.db2.gz	AUJLNEQYDMLNAD-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
C=C(C)[C@@H](COC)NN	168108165	344321088	/nfs/dbraw/zinc/32/10/88/344321088.db2.gz	DAWZSTFYHSUDBO-ZCFIWIBFSA-N	0	0	130.191	0.041	10	30		ACEERN
Cn1cncc1C(=O)C1=CCCO1	168110889	344321195	/nfs/dbraw/zinc/32/11/95/344321195.db2.gz	FKNNEZWGASPLAO-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
C=CC(=O)NCCCC=O	168123198	344321240	/nfs/dbraw/zinc/32/12/40/344321240.db2.gz	SYIHGFNMEBYIDX-UHFFFAOYSA-N	0	0	141.170	0.268	10	30		ACEERN
C=C(C)[C@H](COC)NN	168108275	344321307	/nfs/dbraw/zinc/32/13/07/344321307.db2.gz	DAWZSTFYHSUDBO-LURJTMIESA-N	0	0	130.191	0.041	10	30		ACEERN
C=C(Cl)CNc1n[nH]c(N)n1	168145600	344321614	/nfs/dbraw/zinc/32/16/14/344321614.db2.gz	FEUKSVZZIJGPNA-UHFFFAOYSA-N	0	0	173.607	0.551	10	30		ACEERN
N#C[C@@H](CO)c1ncc(Cl)cn1	168134135	344321625	/nfs/dbraw/zinc/32/16/25/344321625.db2.gz	QBAYVSADUHCEEL-YFKPBYRVSA-N	0	0	183.598	0.729	10	30		ACEERN
CC#CCN1CCCNC1=O	168147257	344321659	/nfs/dbraw/zinc/32/16/59/344321659.db2.gz	DWGDVUWGQTUCSX-UHFFFAOYSA-N	0	0	152.197	0.425	10	30		ACEERN
CC#CCN1C[C@H](C)C(=O)NC1=O	168146146	344321702	/nfs/dbraw/zinc/32/17/02/344321702.db2.gz	KCSVPMSJAFHVJU-ZETCQYMHSA-N	0	0	180.207	0.198	10	30		ACEERN
CC#CCN1C[C@@H](C)C(=O)NC1=O	168146242	344321719	/nfs/dbraw/zinc/32/17/19/344321719.db2.gz	KCSVPMSJAFHVJU-SSDOTTSWSA-N	0	0	180.207	0.198	10	30		ACEERN
CC#CCNc1cncc(N)n1	168146813	344321721	/nfs/dbraw/zinc/32/17/21/344321721.db2.gz	PFSPSDVKVVDEMJ-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
CC#CCNc1nc(N)ns1	168145694	344321726	/nfs/dbraw/zinc/32/17/26/344321726.db2.gz	YJGDKKNFZKGINC-UHFFFAOYSA-N	0	0	168.225	0.556	10	30		ACEERN
N#C[C@H](CO)c1ncc(Cl)cn1	168134031	344321790	/nfs/dbraw/zinc/32/17/90/344321790.db2.gz	QBAYVSADUHCEEL-RXMQYKEDSA-N	0	0	183.598	0.729	10	30		ACEERN
C=C(Cl)CN1CCNC1=O	168147372	344321793	/nfs/dbraw/zinc/32/17/93/344321793.db2.gz	XDPBTTOPQKQDQL-UHFFFAOYSA-N	0	0	160.604	0.764	10	30		ACEERN
CC#CCNc1cnc(N)cn1	168146926	344321814	/nfs/dbraw/zinc/32/18/14/344321814.db2.gz	MVFBQQGMSVRMQS-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C=C(Cl)CN1CCC(=O)NC1=O	168146345	344321817	/nfs/dbraw/zinc/32/18/17/344321817.db2.gz	SWPQGWFDLLFVCJ-UHFFFAOYSA-N	0	0	188.614	0.681	10	30		ACEERN
N#Cc1ccc2c(c1N)OCO2	168153410	344322106	/nfs/dbraw/zinc/32/21/06/344322106.db2.gz	XQFJPXZWVCSYSE-UHFFFAOYSA-N	0	0	162.148	0.869	10	30		ACEERN
CC#CCN1CC[C@H]1C(=O)OC	168147731	344322228	/nfs/dbraw/zinc/32/22/28/344322228.db2.gz	GAFUQRSPMXUECN-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
CC#CCN1CC[C@@H]1C(=O)OC	168147605	344322354	/nfs/dbraw/zinc/32/23/54/344322354.db2.gz	GAFUQRSPMXUECN-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
N#CCc1nc([C@H]([NH3+])C(=O)[O-])cs1	168168779	344322610	/nfs/dbraw/zinc/32/26/10/344322610.db2.gz	YMXUZQARVZEXLD-LURJTMIESA-N	0	0	197.219	0.294	10	30		ACEERN
N#CCc1nc([C@@H]([NH3+])C(=O)[O-])cs1	168168864	344322639	/nfs/dbraw/zinc/32/26/39/344322639.db2.gz	YMXUZQARVZEXLD-ZCFIWIBFSA-N	0	0	197.219	0.294	10	30		ACEERN
N#CCCN(C#N)C1CC1	168185594	344323447	/nfs/dbraw/zinc/32/34/47/344323447.db2.gz	ZAOQPAGXFDJBLW-UHFFFAOYSA-N	0	0	135.170	0.846	10	30		ACEERN
O=CCn1cc(Cl)cnc1=O	168188665	344323468	/nfs/dbraw/zinc/32/34/68/344323468.db2.gz	PANSLLFGHDJWHN-UHFFFAOYSA-N	0	0	172.571	0.096	10	30		ACEERN
CCN(C#N)C[C@@H](C)C#N	168184416	344323576	/nfs/dbraw/zinc/32/35/76/344323576.db2.gz	BYEAPDCUISBUAF-ZETCQYMHSA-N	0	0	137.186	0.949	10	30		ACEERN
CCN(C#N)C[C@H](C)C#N	168184500	344323606	/nfs/dbraw/zinc/32/36/06/344323606.db2.gz	BYEAPDCUISBUAF-SSDOTTSWSA-N	0	0	137.186	0.949	10	30		ACEERN
O=CCCn1cc(Cl)cnc1=O	168196554	344323924	/nfs/dbraw/zinc/32/39/24/344323924.db2.gz	OCTSENWEKRVVRL-UHFFFAOYSA-N	0	0	186.598	0.486	10	30		ACEERN
C[C@H](CC#N)N(C)C#N	168203798	344324460	/nfs/dbraw/zinc/32/44/60/344324460.db2.gz	YXBLOXFBDUCZFG-ZCFIWIBFSA-N	0	0	123.159	0.701	10	30		ACEERN
COC(=O)[C@@H](C=O)Cc1cncnc1	168211987	344324765	/nfs/dbraw/zinc/32/47/65/344324765.db2.gz	HHVUZJQIKUTDFI-MRVPVSSYSA-N	0	0	194.190	0.007	10	30		ACEERN
COC(=O)[C@H](C=O)Cc1cncnc1	168211886	344324887	/nfs/dbraw/zinc/32/48/87/344324887.db2.gz	HHVUZJQIKUTDFI-QMMMGPOBSA-N	0	0	194.190	0.007	10	30		ACEERN
C[C@H](C#N)N[C@H]1C[C@H](O)C1(C)C	168211715	344324939	/nfs/dbraw/zinc/32/49/39/344324939.db2.gz	YMPAAYRVOQXYPG-CSMHCCOUSA-N	0	0	168.240	0.647	10	30		ACEERN
CC1(C)[C@@H](O)C[C@H]1NCC#N	168207100	344324978	/nfs/dbraw/zinc/32/49/78/344324978.db2.gz	CTBBZNNWTBTVKC-RQJHMYQMSA-N	0	0	154.213	0.259	10	30		ACEERN
CC1(C)[C@H](O)C[C@H]1NCC#N	168207293	344324985	/nfs/dbraw/zinc/32/49/85/344324985.db2.gz	CTBBZNNWTBTVKC-RNFRBKRXSA-N	0	0	154.213	0.259	10	30		ACEERN
CC1(C)[C@@H](O)C[C@@H]1NCC#N	168207204	344325140	/nfs/dbraw/zinc/32/51/40/344325140.db2.gz	CTBBZNNWTBTVKC-BQBZGAKWSA-N	0	0	154.213	0.259	10	30		ACEERN
CC1(C)[C@@H](NCC#N)C[C@H]1O	168207377	344325142	/nfs/dbraw/zinc/32/51/42/344325142.db2.gz	CTBBZNNWTBTVKC-NKWVEPMBSA-N	0	0	154.213	0.259	10	30		ACEERN
C#CCN(C#N)CCC	168227732	344325742	/nfs/dbraw/zinc/32/57/42/344325742.db2.gz	SDKDPYJHIGGYLU-UHFFFAOYSA-N	0	0	122.171	0.813	10	30		ACEERN
CC(=O)N1CCC(CC=O)CC1	168229597	344325830	/nfs/dbraw/zinc/32/58/30/344325830.db2.gz	MOVQRUKPVDDHCB-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
C#CCN(C#N)CC1CC1	168227423	344325896	/nfs/dbraw/zinc/32/58/96/344325896.db2.gz	PQHYCYDSMUJUHH-UHFFFAOYSA-N	0	0	134.182	0.813	10	30		ACEERN
C[C@@H](C#N)N1CCC1	168227594	344325921	/nfs/dbraw/zinc/32/59/21/344325921.db2.gz	ZTIAJFKAHVXDQX-LURJTMIESA-N	0	0	110.160	0.604	10	30		ACEERN
C#CCN(C#N)CC	168227636	344325965	/nfs/dbraw/zinc/32/59/65/344325965.db2.gz	NFGAAKROQIVSTF-UHFFFAOYSA-N	0	0	108.144	0.423	10	30		ACEERN
C[C@H](C#N)N1CCC1	168227705	344326109	/nfs/dbraw/zinc/32/61/09/344326109.db2.gz	ZTIAJFKAHVXDQX-ZCFIWIBFSA-N	0	0	110.160	0.604	10	30		ACEERN
C=C(Br)CNC#N	168276668	344327148	/nfs/dbraw/zinc/32/71/48/344327148.db2.gz	WYMXKUQBGFMQQB-UHFFFAOYSA-N	0	0	161.002	0.966	10	30		ACEERN
O=CC1=C(O)CCC2(C1)OCCO2	168314294	344327852	/nfs/dbraw/zinc/32/78/52/344327852.db2.gz	SPKYTFNTGDQSFA-VOTSOKGWSA-N	0	0	184.191	0.924	10	30		ACEERN
CNN=C1CCOCC1	168323853	344328284	/nfs/dbraw/zinc/32/82/84/344328284.db2.gz	ISYCXGALDHGHDQ-UHFFFAOYSA-N	0	0	128.175	0.372	10	30		ACEERN
C#C[C@@H](NN)c1ncccc1C	168326815	344328287	/nfs/dbraw/zinc/32/82/87/344328287.db2.gz	VKOBFDUZCNGIAE-MRVPVSSYSA-N	0	0	161.208	0.528	10	30		ACEERN
C#CC[C@H](NN)c1ncccc1C	168335403	344328345	/nfs/dbraw/zinc/32/83/45/344328345.db2.gz	KQCKYXXWLICRKV-VIFPVBQESA-N	0	0	175.235	0.918	10	30		ACEERN
C=C[C@@H](O)C(C)(C)O	168319931	344328603	/nfs/dbraw/zinc/32/86/03/344328603.db2.gz	DNTDZSFLRAIBAI-RXMQYKEDSA-N	0	0	116.160	0.304	10	30		ACEERN
C#CC[C@@H](NN)c1ncccc1C	168335305	344328606	/nfs/dbraw/zinc/32/86/06/344328606.db2.gz	KQCKYXXWLICRKV-SECBINFHSA-N	0	0	175.235	0.918	10	30		ACEERN
C=C[C@H](O)C(C)(C)O	168319873	344328626	/nfs/dbraw/zinc/32/86/26/344328626.db2.gz	DNTDZSFLRAIBAI-YFKPBYRVSA-N	0	0	116.160	0.304	10	30		ACEERN
C#C[C@H](NN)c1ncccc1C	168326908	344328633	/nfs/dbraw/zinc/32/86/33/344328633.db2.gz	VKOBFDUZCNGIAE-QMMMGPOBSA-N	0	0	161.208	0.528	10	30		ACEERN
O=C(C1=CCCO1)[C@H]1CSCCN1	168349933	344328808	/nfs/dbraw/zinc/32/88/08/344328808.db2.gz	IMAYRQPWPSMUGK-SSDOTTSWSA-N	0	0	199.275	0.565	10	30		ACEERN
COc1ncc(CC=O)s1	168352405	344328869	/nfs/dbraw/zinc/32/88/69/344328869.db2.gz	RJSPSMFRBOIZIE-UHFFFAOYSA-N	0	0	157.194	0.893	10	30		ACEERN
O=C(C1=CCCO1)[C@@H]1CSCCN1	168349830	344328975	/nfs/dbraw/zinc/32/89/75/344328975.db2.gz	IMAYRQPWPSMUGK-ZETCQYMHSA-N	0	0	199.275	0.565	10	30		ACEERN
C#C[C@H]1COC(=O)O1	168375412	344329284	/nfs/dbraw/zinc/32/92/84/344329284.db2.gz	FOLJHXWWJYUOJV-BYPYZUCNSA-N	0	0	112.084	0.155	10	30		ACEERN
Cn1nccc1C(=O)C1=CCCO1	168375508	344329300	/nfs/dbraw/zinc/32/93/00/344329300.db2.gz	VQBQRBTZRWGPJE-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
O=C(C1=CCCO1)[C@@H]1COCCO1	168366546	344329399	/nfs/dbraw/zinc/32/93/99/344329399.db2.gz	DNKHJTPHPILHHK-QMMMGPOBSA-N	0	0	184.191	0.275	10	30		ACEERN
O=C(C1=CCCO1)c1ccnnc1	168371008	344329416	/nfs/dbraw/zinc/32/94/16/344329416.db2.gz	CEADPPOXOAHXMQ-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
NNCC#Cc1ccccc1	168384001	344329766	/nfs/dbraw/zinc/32/97/66/344329766.db2.gz	DONDDTDQNGLTHW-UHFFFAOYSA-N	0	0	146.193	0.501	10	30		ACEERN
COC(=O)C(O)=C(C)C=O	168399223	344330221	/nfs/dbraw/zinc/33/02/21/344330221.db2.gz	ONNUMCYYXFSAGX-ONEGZZNKSA-N	0	0	144.126	0.190	10	30		ACEERN
Cc1ccc(C(N)=NN)nc1C	168432784	344330764	/nfs/dbraw/zinc/33/07/64/344330764.db2.gz	FQLRFWJJRZYEKY-UHFFFAOYSA-N	0	0	164.212	0.277	10	30		ACEERN
C#CCNc1nc(OC)cc(OC)n1	168438202	344330896	/nfs/dbraw/zinc/33/08/96/344330896.db2.gz	GNVXSLUTEUQWMH-UHFFFAOYSA-N	0	0	193.206	0.539	10	30		ACEERN
C#CCC(=O)[C@@](C)([NH3+])C1CC1	168554094	344332344	/nfs/dbraw/zinc/33/23/44/344332344.db2.gz	MKKGRSQPHVNCIR-VIFPVBQESA-N	0	0	151.209	0.706	10	30		ACEERN
C#CCC(=O)[C@](C)([NH3+])C1CC1	168554010	344332405	/nfs/dbraw/zinc/33/24/05/344332405.db2.gz	MKKGRSQPHVNCIR-SECBINFHSA-N	0	0	151.209	0.706	10	30		ACEERN
C#CC[C@@H](N)C(F)(F)F	168561899	344333094	/nfs/dbraw/zinc/33/30/94/344333094.db2.gz	BRLRMTGLMCIPNQ-SCSAIBSYSA-N	0	0	137.104	0.899	10	30		ACEERN
C#CC[C@H](N)C(F)(F)F	168561808	344333120	/nfs/dbraw/zinc/33/31/20/344333120.db2.gz	BRLRMTGLMCIPNQ-BYPYZUCNSA-N	0	0	137.104	0.899	10	30		ACEERN
COC(=O)C#Cc1ccc(O)cc1	168607228	344333527	/nfs/dbraw/zinc/33/35/27/344333527.db2.gz	QRFPEQUXORQGCG-UHFFFAOYSA-N	0	0	176.171	0.917	10	30		ACEERN
C#C[C@@H](Cc1cccs1)NN	168639282	344333792	/nfs/dbraw/zinc/33/37/92/344333792.db2.gz	TUZJDGBHOAQFCG-ZETCQYMHSA-N	0	0	166.249	0.756	10	30		ACEERN
C#C[C@H](Cc1cccs1)NN	168639368	344333953	/nfs/dbraw/zinc/33/39/53/344333953.db2.gz	TUZJDGBHOAQFCG-SSDOTTSWSA-N	0	0	166.249	0.756	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCC[C@H]2C1=O	168662102	344334414	/nfs/dbraw/zinc/33/44/14/344334414.db2.gz	INYQVIOQZNODFB-KNVOCYPGSA-N	0	0	178.191	0.295	10	30		ACEERN
N#CCN1C(=O)[C@H]2CCC[C@@H]2C1=O	168662206	344334468	/nfs/dbraw/zinc/33/44/68/344334468.db2.gz	INYQVIOQZNODFB-BQBZGAKWSA-N	0	0	178.191	0.295	10	30		ACEERN
C[C@@H](C#N)N1C(=O)[C@H]2CCC[C@H]2C1=O	168662307	344334603	/nfs/dbraw/zinc/33/46/03/344334603.db2.gz	SPTFLFUTNFILKZ-BIIVOSGPSA-N	0	0	192.218	0.684	10	30		ACEERN
C[C@H](C#N)N1C(=O)[C@H]2CCC[C@H]2C1=O	168662393	344334662	/nfs/dbraw/zinc/33/46/62/344334662.db2.gz	SPTFLFUTNFILKZ-PRJMDXOYSA-N	0	0	192.218	0.684	10	30		ACEERN
N#CCN1C(=O)[C@@H]2CCC[C@H]2C1=O	168662017	344334706	/nfs/dbraw/zinc/33/47/06/344334706.db2.gz	INYQVIOQZNODFB-RNFRBKRXSA-N	0	0	178.191	0.295	10	30		ACEERN
C[C@@H]1OC[C@@H](C=O)[C@@H]1C	168679381	344335262	/nfs/dbraw/zinc/33/52/62/344335262.db2.gz	NYFHIPVJXMPFQV-DSYKOEDSSA-N	0	0	128.171	0.856	10	30		ACEERN
N#Cc1nccc(F)n1	168736616	344335432	/nfs/dbraw/zinc/33/54/32/344335432.db2.gz	OSGBSEHXEGKDSA-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
C#CC(=O)[C@@H]1CO[C@H](C)C1	168735860	344335452	/nfs/dbraw/zinc/33/54/52/344335452.db2.gz	FQGKDNCVPSFNCK-RQJHMYQMSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1OCC[C@H]1C	168734967	344335509	/nfs/dbraw/zinc/33/55/09/344335509.db2.gz	WPPGPGQZOZMYET-SVRRBLITSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)C(C)(C)S(C)(=O)=O	168733688	344335512	/nfs/dbraw/zinc/33/55/12/344335512.db2.gz	TWNSFEQASFOWEK-UHFFFAOYSA-N	0	0	174.221	0.012	10	30		ACEERN
C#CC(=O)[C@@H]1CO[C@@H](C)C1	168735965	344335556	/nfs/dbraw/zinc/33/55/56/344335556.db2.gz	FQGKDNCVPSFNCK-BQBZGAKWSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1OCC[C@@H]1C	168735063	344335588	/nfs/dbraw/zinc/33/55/88/344335588.db2.gz	WPPGPGQZOZMYET-XPUUQOCRSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H]1C[C@@H](C=O)[C@@H](C)O1	168725992	344335597	/nfs/dbraw/zinc/33/55/97/344335597.db2.gz	KFHZNEPSFGWEIM-QYNIQEEDSA-N	0	0	128.171	0.999	10	30		ACEERN
C#CC(=O)[C@@H]1OCC[C@@H]1C	168735249	344335608	/nfs/dbraw/zinc/33/56/08/344335608.db2.gz	WPPGPGQZOZMYET-POYBYMJQSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H]1C[C@H](C=O)[C@@H](C)O1	168726180	344335612	/nfs/dbraw/zinc/33/56/12/344335612.db2.gz	KFHZNEPSFGWEIM-FSDSQADBSA-N	0	0	128.171	0.999	10	30		ACEERN
C#CC(=O)[C@@H]1OCC[C@H]1C	168735159	344335626	/nfs/dbraw/zinc/33/56/26/344335626.db2.gz	WPPGPGQZOZMYET-HTRCEHHLSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1CO[C@H](C)C1	168736059	344335658	/nfs/dbraw/zinc/33/56/58/344335658.db2.gz	FQGKDNCVPSFNCK-RNFRBKRXSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1CO[C@@H](C)C1	168736153	344335774	/nfs/dbraw/zinc/33/57/74/344335774.db2.gz	FQGKDNCVPSFNCK-NKWVEPMBSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H](C#N)C(=O)c1nccn1C	168755012	344336068	/nfs/dbraw/zinc/33/60/68/344336068.db2.gz	UOLOKFKZEBETPQ-LURJTMIESA-N	0	0	163.180	0.762	10	30		ACEERN
C#CC(=O)[C@@H]1CC[C@@H](C)O1	168766765	344336398	/nfs/dbraw/zinc/33/63/98/344336398.db2.gz	YPTJPUPKCFHLBM-SVRRBLITSA-N	0	0	138.166	0.756	10	30		ACEERN
C#CC(=O)[C@H]1CCCCO1	168761982	344336406	/nfs/dbraw/zinc/33/64/06/344336406.db2.gz	MAKZHKYRIAWPRR-MRVPVSSYSA-N	0	0	138.166	0.758	10	30		ACEERN
C[C@H](C#N)C(=O)c1nccn1C	168755096	344336424	/nfs/dbraw/zinc/33/64/24/344336424.db2.gz	UOLOKFKZEBETPQ-ZCFIWIBFSA-N	0	0	163.180	0.762	10	30		ACEERN
Cn1cc(C(=O)C(C#N)C#N)cn1	168761522	344336442	/nfs/dbraw/zinc/33/64/42/344336442.db2.gz	QLQDSRZIZPVERU-UHFFFAOYSA-N	0	0	174.163	0.266	10	30		ACEERN
C#CC(=O)[C@@H]1CCCCS1(=O)=O	168769885	344336452	/nfs/dbraw/zinc/33/64/52/344336452.db2.gz	WCFNOBYRZFQNEK-QMMMGPOBSA-N	0	0	186.232	0.156	10	30		ACEERN
C#CC(=O)[C@@H]1CCO[C@@H]1C	168761253	344336455	/nfs/dbraw/zinc/33/64/55/344336455.db2.gz	NRNWCUSTOXLLKT-RNFRBKRXSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1CC[C@H](C)O1	168766656	344336459	/nfs/dbraw/zinc/33/64/59/344336459.db2.gz	YPTJPUPKCFHLBM-POYBYMJQSA-N	0	0	138.166	0.756	10	30		ACEERN
C#CC(=O)[C@H]1CC[C@@H](C)O1	168766568	344336543	/nfs/dbraw/zinc/33/65/43/344336543.db2.gz	YPTJPUPKCFHLBM-HTRCEHHLSA-N	0	0	138.166	0.756	10	30		ACEERN
Cn1ccnc1C(=O)C(C#N)C#N	168761421	344336586	/nfs/dbraw/zinc/33/65/86/344336586.db2.gz	NKEPOTBWIDTBOW-UHFFFAOYSA-N	0	0	174.163	0.266	10	30		ACEERN
C=CCn1cnc2cnc(N)nc21	168755319	344336653	/nfs/dbraw/zinc/33/66/53/344336653.db2.gz	PYJQBSZUGNCKBO-UHFFFAOYSA-N	0	0	175.195	0.595	10	30		ACEERN
C#CC(=O)[C@@H]1CCO[C@H]1C	168761342	344336655	/nfs/dbraw/zinc/33/66/55/344336655.db2.gz	NRNWCUSTOXLLKT-NKWVEPMBSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@@H]1CCCCO1	168761889	344336679	/nfs/dbraw/zinc/33/66/79/344336679.db2.gz	MAKZHKYRIAWPRR-QMMMGPOBSA-N	0	0	138.166	0.758	10	30		ACEERN
C#CC(=O)[C@H]1CCCCS1(=O)=O	168769983	344336715	/nfs/dbraw/zinc/33/67/15/344336715.db2.gz	WCFNOBYRZFQNEK-MRVPVSSYSA-N	0	0	186.232	0.156	10	30		ACEERN
C#CC(=O)[C@H]1CCO[C@H]1C	168761564	344336722	/nfs/dbraw/zinc/33/67/22/344336722.db2.gz	NRNWCUSTOXLLKT-BQBZGAKWSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@@H]1CC[C@H](C)O1	168766860	344336768	/nfs/dbraw/zinc/33/67/68/344336768.db2.gz	YPTJPUPKCFHLBM-XPUUQOCRSA-N	0	0	138.166	0.756	10	30		ACEERN
C#CC(=O)[C@H]1CCO[C@@H]1C	168761462	344336784	/nfs/dbraw/zinc/33/67/84/344336784.db2.gz	NRNWCUSTOXLLKT-RQJHMYQMSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC[C@H](NN)c1ccco1	168807303	344337608	/nfs/dbraw/zinc/33/76/08/344337608.db2.gz	COFVZIUJXHMKPZ-ZETCQYMHSA-N	0	0	150.181	0.807	10	30		ACEERN
C#CC[C@@H](NN)c1ccco1	168807397	344337710	/nfs/dbraw/zinc/33/77/10/344337710.db2.gz	COFVZIUJXHMKPZ-SSDOTTSWSA-N	0	0	150.181	0.807	10	30		ACEERN
C#C[C@H](NN)c1ccco1	168798895	344337762	/nfs/dbraw/zinc/33/77/62/344337762.db2.gz	ANFHULQYZPLUJC-LURJTMIESA-N	0	0	136.154	0.417	10	30		ACEERN
C#C[C@@H](NN)c1ccco1	168798990	344337784	/nfs/dbraw/zinc/33/77/84/344337784.db2.gz	ANFHULQYZPLUJC-ZCFIWIBFSA-N	0	0	136.154	0.417	10	30		ACEERN
C=CCCNC(=O)[C@H](C)C#N	168825637	344338012	/nfs/dbraw/zinc/33/80/12/344338012.db2.gz	HCMMIRHWPQUPEG-SSDOTTSWSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCCN1CCC(=O)C1=O	168829152	344338048	/nfs/dbraw/zinc/33/80/48/344338048.db2.gz	CAQLQGHJBVMNGB-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C=CCCNC(=O)[C@@H](C)C#N	168825541	344338267	/nfs/dbraw/zinc/33/82/67/344338267.db2.gz	HCMMIRHWPQUPEG-ZETCQYMHSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCCN1CC(=O)CC1=O	168829437	344338283	/nfs/dbraw/zinc/33/82/83/344338283.db2.gz	COVCFDGWHRKPKY-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C=CCCN1CCC(=O)C1	168829547	344338324	/nfs/dbraw/zinc/33/83/24/344338324.db2.gz	RQDWWBDIMJNBSN-UHFFFAOYSA-N	0	0	139.198	0.837	10	30		ACEERN
O=CCc1ccsn1	168845764	344338581	/nfs/dbraw/zinc/33/85/81/344338581.db2.gz	CCNWYYHLXLIQPA-UHFFFAOYSA-N	0	0	127.168	0.885	10	30		ACEERN
C#CCCOCCO	216516842	344397976	/nfs/dbraw/zinc/39/79/76/344397976.db2.gz	AMRBGANUAYUVFH-UHFFFAOYSA-N	0	0	114.144	0.019	10	30		ACEERN
C#C[C@@H](Cc1csc(C)n1)NN	168958349	344340991	/nfs/dbraw/zinc/34/09/91/344340991.db2.gz	NGFNETXXWNEOCO-ZETCQYMHSA-N	0	0	181.264	0.459	10	30		ACEERN
C=CC(=O)C(C)(C)S(C)(=O)=O	168965940	344341039	/nfs/dbraw/zinc/34/10/39/344341039.db2.gz	NVNZVFNNAWDFDM-UHFFFAOYSA-N	0	0	176.237	0.565	10	30		ACEERN
C=CCCN1C[C@@H](O)CC1=O	168956810	344341090	/nfs/dbraw/zinc/34/10/90/344341090.db2.gz	RHDOEGJCHRGNRG-ZETCQYMHSA-N	0	0	155.197	0.156	10	30		ACEERN
C=CCCn1c(=O)[nH][nH]c1=S	168955872	344341094	/nfs/dbraw/zinc/34/10/94/344341094.db2.gz	XHYPBGMVIZWIBC-UHFFFAOYSA-N	0	0	171.225	0.436	10	30		ACEERN
O=CCn1c(=O)ccc2ncccc21	168946081	344341172	/nfs/dbraw/zinc/34/11/72/344341172.db2.gz	YEPLKWWRCOYZCA-UHFFFAOYSA-N	0	0	188.186	0.595	10	30		ACEERN
C=C[C@H](C)OCC(=O)N(C)OC	168979263	344341693	/nfs/dbraw/zinc/34/16/93/344341693.db2.gz	HYAQXXQJUFUJOK-ZETCQYMHSA-N	0	0	173.212	0.597	10	30		ACEERN
C=CCCN1CCNC1=O	169002831	344342021	/nfs/dbraw/zinc/34/20/21/344342021.db2.gz	CXDMONOGPUOMBT-UHFFFAOYSA-N	0	0	140.186	0.588	10	30		ACEERN
C=CCCN1CC(=O)NC(C)(C)C1=O	168993809	344342073	/nfs/dbraw/zinc/34/20/73/344342073.db2.gz	PMVORKHOVUOCRZ-UHFFFAOYSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CCCNc1n[nH]c(N)n1	169001140	344342116	/nfs/dbraw/zinc/34/21/16/344342116.db2.gz	CMVQMZHDWZAGTF-UHFFFAOYSA-N	0	0	153.189	0.375	10	30		ACEERN
C=CC(=O)[C@@H]1CCCCS1(=O)=O	168988639	344342186	/nfs/dbraw/zinc/34/21/86/344342186.db2.gz	CHBVZCSOPFLXQH-QMMMGPOBSA-N	0	0	188.248	0.709	10	30		ACEERN
C=CCCN1CCC(=O)N[C@@H](C)C1=O	168992616	344342193	/nfs/dbraw/zinc/34/21/93/344342193.db2.gz	DVKHTKWYWQHSEN-QMMMGPOBSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CCCN1CCC(=O)N[C@H](C)C1=O	168992520	344342195	/nfs/dbraw/zinc/34/21/95/344342195.db2.gz	DVKHTKWYWQHSEN-MRVPVSSYSA-N	0	0	196.250	0.300	10	30		ACEERN
C=CC(=O)[C@H]1CCCCS1(=O)=O	168988732	344342220	/nfs/dbraw/zinc/34/22/20/344342220.db2.gz	CHBVZCSOPFLXQH-MRVPVSSYSA-N	0	0	188.248	0.709	10	30		ACEERN
C=CCCN1CCCNC1=O	169002928	344342227	/nfs/dbraw/zinc/34/22/27/344342227.db2.gz	WEFXBYVHCKFTBK-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
CC#CCNCc1ccn(C)n1	169046741	344342851	/nfs/dbraw/zinc/34/28/51/344342851.db2.gz	RUKHSNNVCYBPDW-UHFFFAOYSA-N	0	0	163.224	0.533	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NC(=O)CS	169040815	344342871	/nfs/dbraw/zinc/34/28/71/344342871.db2.gz	OZYFWXAZUUALRB-WDSKDSINSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@@H]1OCC[C@H]1NC(=O)CS	169040656	344342940	/nfs/dbraw/zinc/34/29/40/344342940.db2.gz	OZYFWXAZUUALRB-NTSWFWBYSA-N	0	0	175.253	0.210	10	30		ACEERN
CC#CC1(O)CCOCC1	169049344	344342961	/nfs/dbraw/zinc/34/29/61/344342961.db2.gz	FQTRQGLOMXZYRW-UHFFFAOYSA-N	0	0	140.182	0.551	10	30		ACEERN
CC#CC[C@@H](NN)C(F)(F)F	169045296	344343081	/nfs/dbraw/zinc/34/30/81/344343081.db2.gz	XXAWQKMQOLYRTF-RXMQYKEDSA-N	0	0	166.146	0.794	10	30		ACEERN
C[C@H]1OCC[C@@H]1NC(=O)CS	169040722	344343184	/nfs/dbraw/zinc/34/31/84/344343184.db2.gz	OZYFWXAZUUALRB-RITPCOANSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@H]1OCC[C@H]1NC(=O)CS	169040573	344343207	/nfs/dbraw/zinc/34/32/07/344343207.db2.gz	OZYFWXAZUUALRB-PHDIDXHHSA-N	0	0	175.253	0.210	10	30		ACEERN
C#C[C@@H](NN)C(F)(F)F	169051968	344343320	/nfs/dbraw/zinc/34/33/20/344343320.db2.gz	ULKREXJZCXEVEM-GSVOUGTGSA-N	0	0	138.092	0.014	10	30		ACEERN
C#C[C@H](NN)C(F)(F)F	169051887	344343382	/nfs/dbraw/zinc/34/33/82/344343382.db2.gz	ULKREXJZCXEVEM-VKHMYHEASA-N	0	0	138.092	0.014	10	30		ACEERN
C#CC[C@H](NN)C(F)(F)F	169061661	344343385	/nfs/dbraw/zinc/34/33/85/344343385.db2.gz	KSAMFQIRILLDES-BYPYZUCNSA-N	0	0	152.119	0.404	10	30		ACEERN
C=C(C)CCON	169061502	344343453	/nfs/dbraw/zinc/34/34/53/344343453.db2.gz	FLQHCLFRVODTNI-UHFFFAOYSA-N	0	0	101.149	0.843	10	30		ACEERN
C#CCC(=O)[C@H](C)[NH2+]C	169052536	344343543	/nfs/dbraw/zinc/34/35/43/344343543.db2.gz	GBZKHQJFPCLFGA-LURJTMIESA-N	0	0	125.171	0.187	10	30		ACEERN
C#CCC(=O)[C@@H](C)[NH2+]C	169052611	344343569	/nfs/dbraw/zinc/34/35/69/344343569.db2.gz	GBZKHQJFPCLFGA-ZCFIWIBFSA-N	0	0	125.171	0.187	10	30		ACEERN
C#CC[C@@H](NN)C(F)(F)F	169061736	344343638	/nfs/dbraw/zinc/34/36/38/344343638.db2.gz	KSAMFQIRILLDES-SCSAIBSYSA-N	0	0	152.119	0.404	10	30		ACEERN
N#CCc1nnc(C[C@@H]2CCOC2)[nH]1	169083512	344343857	/nfs/dbraw/zinc/34/38/57/344343857.db2.gz	BYXNNDUPJFGCEQ-ZETCQYMHSA-N	0	0	192.222	0.450	10	30		ACEERN
C=C(C)[C@H](NN)C(F)(F)F	169080518	344344027	/nfs/dbraw/zinc/34/40/27/344344027.db2.gz	CTKBESIKCRYCLC-BYPYZUCNSA-N	0	0	154.135	0.957	10	30		ACEERN
C=C(C)[C@@H](NN)C(F)(F)F	169080614	344344116	/nfs/dbraw/zinc/34/41/16/344344116.db2.gz	CTKBESIKCRYCLC-SCSAIBSYSA-N	0	0	154.135	0.957	10	30		ACEERN
CCC1=NN(CCC#N)C(=O)C1N	169090571	344344630	/nfs/dbraw/zinc/34/46/30/344344630.db2.gz	RGXRQZSXFJISBV-UHFFFAOYSA-N	0	0	180.211	0.647	10	30		ACEERN
N#CCCN1N=C(C2CC2)C(N)C1=O	169090854	344344726	/nfs/dbraw/zinc/34/47/26/344344726.db2.gz	ATYOLDZUIWIFRI-UHFFFAOYSA-N	0	0	192.222	0.962	10	30		ACEERN
CC(C)=CC(=O)CS(C)(=O)=O	169150348	344346893	/nfs/dbraw/zinc/34/68/93/344346893.db2.gz	UHBYZVXVVLECIF-UHFFFAOYSA-N	0	0	176.237	0.566	10	30		ACEERN
C#C[C@H](NN)c1ccccc1F	169153380	344346991	/nfs/dbraw/zinc/34/69/91/344346991.db2.gz	HZMSGBMHSVBLRK-VIFPVBQESA-N	0	0	164.183	0.963	10	30		ACEERN
N#Cc1cc(F)c(C(N)=O)cc1F	169166927	344347363	/nfs/dbraw/zinc/34/73/63/344347363.db2.gz	KITGUZZPUCCSTC-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#C[C@@H](NN)c1ccccc1F	169153470	344347478	/nfs/dbraw/zinc/34/74/78/344347478.db2.gz	HZMSGBMHSVBLRK-SECBINFHSA-N	0	0	164.183	0.963	10	30		ACEERN
C=C(C)C(=O)[C@H](C)S(C)(=O)=O	169172898	344347883	/nfs/dbraw/zinc/34/78/83/344347883.db2.gz	PPKJKGCMTYQIJE-LURJTMIESA-N	0	0	176.237	0.565	10	30		ACEERN
C=C(C)C(=O)CS(C)(=O)=O	169176089	344347700	/nfs/dbraw/zinc/34/77/00/344347700.db2.gz	XIAUNHQBOKVSRP-UHFFFAOYSA-N	0	0	162.210	0.176	10	30		ACEERN
C[C@H](C=O)Sc1nncn1C	169185772	344347726	/nfs/dbraw/zinc/34/77/26/344347726.db2.gz	RORLPJGJNXCLOT-RXMQYKEDSA-N	0	0	171.225	0.495	10	30		ACEERN
C=C(C)C(=O)[C@@H](C)S(C)(=O)=O	169172979	344347817	/nfs/dbraw/zinc/34/78/17/344347817.db2.gz	PPKJKGCMTYQIJE-ZCFIWIBFSA-N	0	0	176.237	0.565	10	30		ACEERN
C[C@@H](C=O)Sc1nncn1C	169185861	344347878	/nfs/dbraw/zinc/34/78/78/344347878.db2.gz	RORLPJGJNXCLOT-YFKPBYRVSA-N	0	0	171.225	0.495	10	30		ACEERN
C#CCNc1ccn2nccc2n1	169245864	344349580	/nfs/dbraw/zinc/34/95/80/344349580.db2.gz	VQUAKJOOMXXQGG-UHFFFAOYSA-N	0	0	172.191	0.774	10	30		ACEERN
C#C[C@H](NN)c1cccc(C)n1	169282922	344350482	/nfs/dbraw/zinc/35/04/82/344350482.db2.gz	DXFFMDISHBLPKO-QMMMGPOBSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1cccc(C)n1	169282845	344350508	/nfs/dbraw/zinc/35/05/08/344350508.db2.gz	DXFFMDISHBLPKO-MRVPVSSYSA-N	0	0	161.208	0.528	10	30		ACEERN
COc1cccc(/C=N/CCO)c1O	169536672	344350905	/nfs/dbraw/zinc/35/09/05/344350905.db2.gz	YNXMESIFWXBZCX-YRNVUSSQSA-N	0	0	195.218	0.812	10	30		ACEERN
O=C(CCS)N1CCOCC1	170230682	344353129	/nfs/dbraw/zinc/35/31/29/344353129.db2.gz	DKCOVZYKHDPSEX-UHFFFAOYSA-N	0	0	175.253	0.165	10	30		ACEERN
CN1CCN(C(=O)CCS)CC1	170230737	344353296	/nfs/dbraw/zinc/35/32/96/344353296.db2.gz	WGMKKQYDMSICEY-UHFFFAOYSA-N	0	0	188.296	0.080	10	30		ACEERN
CC(C)NC(=O)CCS	170230613	344353341	/nfs/dbraw/zinc/35/33/41/344353341.db2.gz	FBAOGYPZBZFCDD-UHFFFAOYSA-N	0	0	147.243	0.831	10	30		ACEERN
C=CCNC(=O)Nc1cc[nH]n1	170282391	344353598	/nfs/dbraw/zinc/35/35/98/344353598.db2.gz	CCGFGXDBULORPV-UHFFFAOYSA-N	0	0	166.184	0.717	10	30		ACEERN
N#Cc1ccc(C(=O)NC2CC2)cn1	170249184	344353621	/nfs/dbraw/zinc/35/36/21/344353621.db2.gz	WRLIIRCMZMQDTR-UHFFFAOYSA-N	0	0	187.202	0.845	10	30		ACEERN
C#CCNC(=O)NCC=C	170282473	344353635	/nfs/dbraw/zinc/35/36/35/344353635.db2.gz	RFMCVXSDTWQZLS-UHFFFAOYSA-N	0	0	138.170	0.105	10	30		ACEERN
C=CCNC(=O)c1ccc(C#N)nc1	170249098	344353649	/nfs/dbraw/zinc/35/36/49/344353649.db2.gz	GTSCBPIFGPDIAW-UHFFFAOYSA-N	0	0	187.202	0.869	10	30		ACEERN
CCNC(=O)c1ccc(C#N)nc1	170249063	344353689	/nfs/dbraw/zinc/35/36/89/344353689.db2.gz	MSDSAAQIPCNPPA-UHFFFAOYSA-N	0	0	175.191	0.703	10	30		ACEERN
C#C[C@@H](COC)NC(=O)N(CC)CC	170603610	344354075	/nfs/dbraw/zinc/35/40/75/344354075.db2.gz	AYHFLYBZODACHV-VIFPVBQESA-N	0	0	198.266	0.686	10	30		ACEERN
C#CCOC(=O)CC1OCCCO1	170619563	344354256	/nfs/dbraw/zinc/35/42/56/344354256.db2.gz	KOXAYGRJFJZWCY-UHFFFAOYSA-N	0	0	184.191	0.316	10	30		ACEERN
C#C[C@H](COC)NC(=O)N(CC)CC	170603609	344354400	/nfs/dbraw/zinc/35/44/00/344354400.db2.gz	AYHFLYBZODACHV-SECBINFHSA-N	0	0	198.266	0.686	10	30		ACEERN
CO[C@H]1C=C(C)C(=O)C1	196046868	344355391	/nfs/dbraw/zinc/35/53/91/344355391.db2.gz	JRVNHNSCUUNPJJ-LURJTMIESA-N	0	0	126.155	0.921	10	30		ACEERN
C#CCOc1cc(C)oc(=O)c1	196072847	344355410	/nfs/dbraw/zinc/35/54/10/344355410.db2.gz	NLWVOSLKGVAIPR-UHFFFAOYSA-N	0	0	164.160	0.960	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cc[n+]1[O-]	196026798	344355436	/nfs/dbraw/zinc/35/54/36/344355436.db2.gz	RMGHLCOWORCIBV-UHFFFAOYSA-N	0	0	165.108	0.100	10	30		ACEERN
Cc1cc(C)nc(C#CCO)n1	196197415	344356060	/nfs/dbraw/zinc/35/60/60/344356060.db2.gz	GDWSLVPYJOANGF-UHFFFAOYSA-N	0	0	162.192	0.437	10	30		ACEERN
Cc1cc(C#CCO)nc(C)n1	196197443	344356149	/nfs/dbraw/zinc/35/61/49/344356149.db2.gz	IZVRSPCCSMTKPT-UHFFFAOYSA-N	0	0	162.192	0.437	10	30		ACEERN
C#C[C@@]1(O)CCCC1=O	196237966	344356457	/nfs/dbraw/zinc/35/64/57/344356457.db2.gz	JGVFIXQYKQZTHL-SSDOTTSWSA-N	0	0	124.139	0.104	10	30		ACEERN
C#C[C@]1(O)CCCC1=O	196237955	344356517	/nfs/dbraw/zinc/35/65/17/344356517.db2.gz	JGVFIXQYKQZTHL-ZETCQYMHSA-N	0	0	124.139	0.104	10	30		ACEERN
COC(=O)[C@@H](C=O)C1CC1	196553581	344357783	/nfs/dbraw/zinc/35/77/83/344357783.db2.gz	JGNGDWDHTUVQIJ-LURJTMIESA-N	0	0	142.154	0.385	10	30		ACEERN
CC(C)(CC=O)C1OCCO1	196743905	344358760	/nfs/dbraw/zinc/35/87/60/344358760.db2.gz	UVLCKFFGWQYOJL-UHFFFAOYSA-N	0	0	158.197	0.975	10	30		ACEERN
C[C@H]1C(=O)CC[C@@H]1C=O	196792845	344358855	/nfs/dbraw/zinc/35/88/55/344358855.db2.gz	PORSLRXAINXJMJ-PHDIDXHHSA-N	0	0	126.155	0.801	10	30		ACEERN
C[C@H]1C(=O)CC[C@H]1C=O	196792832	344358876	/nfs/dbraw/zinc/35/88/76/344358876.db2.gz	PORSLRXAINXJMJ-RITPCOANSA-N	0	0	126.155	0.801	10	30		ACEERN
C[C@@H]1C(=O)CC[C@@H]1C=O	196792861	344358933	/nfs/dbraw/zinc/35/89/33/344358933.db2.gz	PORSLRXAINXJMJ-NTSWFWBYSA-N	0	0	126.155	0.801	10	30		ACEERN
N#Cc1ccc([C@H](O)CCO)cc1	199533261	344361353	/nfs/dbraw/zinc/36/13/53/344361353.db2.gz	NSMXQYSKGZQOQG-SNVBAGLBSA-N	0	0	177.203	0.974	10	30		ACEERN
COC(=O)[C@@H]1CC(=O)C[C@@H]1C#N	199947143	344362414	/nfs/dbraw/zinc/36/24/14/344362414.db2.gz	WABYAOXAHWGEGQ-IYSWYEEDSA-N	0	0	167.164	0.278	10	30		ACEERN
COC(=O)[C@H]1CC(=O)C[C@@H]1C#N	199947173	344362480	/nfs/dbraw/zinc/36/24/80/344362480.db2.gz	WABYAOXAHWGEGQ-VDTYLAMSSA-N	0	0	167.164	0.278	10	30		ACEERN
C=C[C@H](C[C@@H](C)O)OCOC	200025957	344362575	/nfs/dbraw/zinc/36/25/75/344362575.db2.gz	HHWDEOGIJBAYTE-HTQZYQBOSA-N	0	0	160.213	0.932	10	30		ACEERN
C=C1CN(C(C)C)C(=O)CN1	200070610	344362621	/nfs/dbraw/zinc/36/26/21/344362621.db2.gz	AFKUUFVBRMETOW-UHFFFAOYSA-N	0	0	154.213	0.340	10	30		ACEERN
CC(C)C(=O)NC1(C#N)CC1	200723081	344363449	/nfs/dbraw/zinc/36/34/49/344363449.db2.gz	AQELIZXAVADCGM-UHFFFAOYSA-N	0	0	152.197	0.815	10	30		ACEERN
C#Cc1ccc(S(N)(=O)=O)cc1F	200775627	344363489	/nfs/dbraw/zinc/36/34/89/344363489.db2.gz	QVARRDXQULSXOL-UHFFFAOYSA-N	0	0	199.206	0.454	10	30		ACEERN
C#Cc1ccc(S(N)(=O)=O)c(F)c1	200775668	344363585	/nfs/dbraw/zinc/36/35/85/344363585.db2.gz	HANITNFJSQKSQS-UHFFFAOYSA-N	0	0	199.206	0.454	10	30		ACEERN
O=CC[C@@H]1COCCC1=O	200957322	344363792	/nfs/dbraw/zinc/36/37/92/344363792.db2.gz	DVABWVVZARLLFJ-ZCFIWIBFSA-N	0	0	142.154	0.181	10	30		ACEERN
CC1(C)/C(=N\O)CC[C@H]1O	216519881	344398027	/nfs/dbraw/zinc/39/80/27/344398027.db2.gz	HGOUCAWZTYXKDJ-ZQOTZMJXSA-N	0	0	143.186	0.998	10	30		ACEERN
O=CC[C@H]1COCCC1=O	200957286	344363898	/nfs/dbraw/zinc/36/38/98/344363898.db2.gz	DVABWVVZARLLFJ-LURJTMIESA-N	0	0	142.154	0.181	10	30		ACEERN
C=C[C@@](N)(C(=O)OC)C(C)C	201263624	344364578	/nfs/dbraw/zinc/36/45/78/344364578.db2.gz	VAIZEODYTSWHGY-QMMMGPOBSA-N	0	0	157.213	0.699	10	30		ACEERN
COC(=O)COc1cccnc1C#N	202023062	344366577	/nfs/dbraw/zinc/36/65/77/344366577.db2.gz	QYCPQAYBEBHMEC-UHFFFAOYSA-N	0	0	192.174	0.505	10	30		ACEERN
CC(=O)Nc1nn(C)c(C)c1C#N	202297432	344366796	/nfs/dbraw/zinc/36/67/96/344366796.db2.gz	XMPZWFRXNMBGMW-UHFFFAOYSA-N	0	0	178.195	0.559	10	30		ACEERN
C=CCO[C@H]1COCCC1=O	202954742	344368068	/nfs/dbraw/zinc/36/80/68/344368068.db2.gz	SQAMMZUDWKGJIE-QMMMGPOBSA-N	0	0	156.181	0.547	10	30		ACEERN
C=CCO[C@@H]1COCCC1=O	202954731	344368083	/nfs/dbraw/zinc/36/80/83/344368083.db2.gz	SQAMMZUDWKGJIE-MRVPVSSYSA-N	0	0	156.181	0.547	10	30		ACEERN
CON1CCC([C@@H](N)C#N)CC1	204001395	344368644	/nfs/dbraw/zinc/36/86/44/344368644.db2.gz	JPMAFJOEXYJCMA-QMMMGPOBSA-N	0	0	169.228	0.111	10	30		ACEERN
CON1CCC([C@H](N)C#N)CC1	204001382	344368926	/nfs/dbraw/zinc/36/89/26/344368926.db2.gz	JPMAFJOEXYJCMA-MRVPVSSYSA-N	0	0	169.228	0.111	10	30		ACEERN
CCCC(=O)NC1(C#N)CC1	204138493	344369336	/nfs/dbraw/zinc/36/93/36/344369336.db2.gz	GQIKPHSQBMBPSA-UHFFFAOYSA-N	0	0	152.197	0.959	10	30		ACEERN
CCC(=O)/C=C/[C@@H](C)O	205484377	344373636	/nfs/dbraw/zinc/37/36/36/344373636.db2.gz	CPMIUWPZZHMLEY-BMMSZFGTSA-N	0	0	128.171	0.903	10	30		ACEERN
CCC(=O)/C=C/[C@H](C)O	205484390	344373735	/nfs/dbraw/zinc/37/37/35/344373735.db2.gz	CPMIUWPZZHMLEY-OVCGOVNKSA-N	0	0	128.171	0.903	10	30		ACEERN
C#CCOCC#CC(C)(C)O	205562829	344374124	/nfs/dbraw/zinc/37/41/24/344374124.db2.gz	NGJREHMNEZXDOQ-UHFFFAOYSA-N	0	0	152.193	0.411	10	30		ACEERN
CC(=O)O[C@@H]1COC=C[C@H]1CC=O	205754312	344374504	/nfs/dbraw/zinc/37/45/04/344374504.db2.gz	DFGFEXHUEDPMPY-RKDXNWHRSA-N	0	0	184.191	0.667	10	30		ACEERN
C=C[C@]1(C)COC(=O)[C@]12OCCC2=O	205880600	344374565	/nfs/dbraw/zinc/37/45/65/344374565.db2.gz	NMHGJGXDGKVSES-ZJUUUORDSA-N	0	0	196.202	0.464	10	30		ACEERN
CCn1cnc2nc(N)nc(C#N)c21	205844467	344374571	/nfs/dbraw/zinc/37/45/71/344374571.db2.gz	ZMVNPLIMMYIMST-UHFFFAOYSA-N	0	0	188.194	0.300	10	30		ACEERN
C=CC[C@@]1(C(=O)OC)CCCN1O	205849497	344374599	/nfs/dbraw/zinc/37/45/99/344374599.db2.gz	JLNOUZHAPIIPQZ-VIFPVBQESA-N	0	0	185.223	0.959	10	30		ACEERN
C=CC[C@]1(C(=O)OC)CCCN1O	205849518	344374754	/nfs/dbraw/zinc/37/47/54/344374754.db2.gz	JLNOUZHAPIIPQZ-SECBINFHSA-N	0	0	185.223	0.959	10	30		ACEERN
C=C[C@@]1(C)COC(=O)[C@]12OCCC2=O	205878486	344374821	/nfs/dbraw/zinc/37/48/21/344374821.db2.gz	NMHGJGXDGKVSES-UWVGGRQHSA-N	0	0	196.202	0.464	10	30		ACEERN
N#CCCn1cnc2cncnc21	205995320	344375091	/nfs/dbraw/zinc/37/50/91/344375091.db2.gz	ZYADRGSPSJNSGO-UHFFFAOYSA-N	0	0	173.179	0.740	10	30		ACEERN
CC(=O)C=C(C)NCCCO	206756792	344375629	/nfs/dbraw/zinc/37/56/29/344375629.db2.gz	OSGUQWJSSNHWPJ-VOTSOKGWSA-N	0	0	157.213	0.451	10	30		ACEERN
CC(C)(C)OC(=O)C(=O)CCC=O	207019395	344375953	/nfs/dbraw/zinc/37/59/53/344375953.db2.gz	RXPYDWGVOKJLMH-UHFFFAOYSA-N	0	0	186.207	0.876	10	30		ACEERN
C=C[C@@H](C#N)OCOC	207474106	344376035	/nfs/dbraw/zinc/37/60/35/344376035.db2.gz	IOLWOSSWRKAXJB-LURJTMIESA-N	0	0	127.143	0.685	10	30		ACEERN
C=C[C@H](C#N)OCOC	207474148	344376191	/nfs/dbraw/zinc/37/61/91/344376191.db2.gz	IOLWOSSWRKAXJB-ZCFIWIBFSA-N	0	0	127.143	0.685	10	30		ACEERN
CCCCCC#C[C@@H](O)CO	208789589	344376704	/nfs/dbraw/zinc/37/67/04/344376704.db2.gz	NKOPGDIKXOZSII-SECBINFHSA-N	0	0	156.225	0.923	10	30		ACEERN
C#Cc1cc(C)cc(N)n1	209754011	344376964	/nfs/dbraw/zinc/37/69/64/344376964.db2.gz	TUCFRSWZXIHQLK-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
C=C[C@@]12O[C@@H]1C[C@@H](C)[C@@H]2O	211252436	344377616	/nfs/dbraw/zinc/37/76/16/344377616.db2.gz	JLSDNINCMGVGLG-OOJXKGFFSA-N	0	0	140.182	0.711	10	30		ACEERN
N#Cc1cnn2cc(N)cnc12	211882408	344379201	/nfs/dbraw/zinc/37/92/01/344379201.db2.gz	UIOFMPVLGVPCIQ-UHFFFAOYSA-N	0	0	159.152	0.183	10	30		ACEERN
N#CCNC(=O)c1ccnc(C#N)c1	212648733	344380397	/nfs/dbraw/zinc/38/03/97/344380397.db2.gz	QTKCWFGLGQZFCC-UHFFFAOYSA-N	0	0	186.174	0.207	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])c(N)cc1[O-]	212788715	344380415	/nfs/dbraw/zinc/38/04/15/344380415.db2.gz	OPDHVOUKTXFXKB-UHFFFAOYSA-N	0	0	179.135	0.754	10	30		ACEERN
C=C(C)CC[C@H](O)CO	212742420	344380465	/nfs/dbraw/zinc/38/04/65/344380465.db2.gz	MSCGHNRUVWKLMA-ZETCQYMHSA-N	0	0	130.187	0.696	10	30		ACEERN
C=C(C)CC[C@@H](O)CO	212742483	344380474	/nfs/dbraw/zinc/38/04/74/344380474.db2.gz	MSCGHNRUVWKLMA-SSDOTTSWSA-N	0	0	130.187	0.696	10	30		ACEERN
CC(C)C1OC[C@H]2O[C@@H]2CO1	213202707	344380716	/nfs/dbraw/zinc/38/07/16/344380716.db2.gz	FCMSJHKQSLOBBJ-RNFRBKRXSA-N	0	0	158.197	0.783	10	30		ACEERN
CC(C)C1OC[C@@H]2O[C@H]2CO1	213202655	344380985	/nfs/dbraw/zinc/38/09/85/344380985.db2.gz	FCMSJHKQSLOBBJ-BQBZGAKWSA-N	0	0	158.197	0.783	10	30		ACEERN
Cc1cnc(CC#N)cn1	213570602	344381675	/nfs/dbraw/zinc/38/16/75/344381675.db2.gz	ONNABYHHXFUMNR-UHFFFAOYSA-N	0	0	133.154	0.851	10	30		ACEERN
COC1=CC=C[C@@]2(CO2)C1=O	213835170	344382055	/nfs/dbraw/zinc/38/20/55/344382055.db2.gz	MHPUZXPVARBGCX-MRVPVSSYSA-N	0	0	152.149	0.425	10	30		ACEERN
COC1=CC=C[C@]2(CO2)C1=O	213835104	344382059	/nfs/dbraw/zinc/38/20/59/344382059.db2.gz	MHPUZXPVARBGCX-QMMMGPOBSA-N	0	0	152.149	0.425	10	30		ACEERN
C[Si](C)(C)C#CC[C@H](O)CO	214274413	344382314	/nfs/dbraw/zinc/38/23/14/344382314.db2.gz	JLGQVXYRYAXOFR-QMMMGPOBSA-N	0	0	172.300	0.611	10	30		ACEERN
N#Cc1nccc(N)c1F	214883727	344383568	/nfs/dbraw/zinc/38/35/68/344383568.db2.gz	AACHLDPMNHJVRM-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
CN(C)NCc1ccnc(C#N)c1	214850428	344383654	/nfs/dbraw/zinc/38/36/54/344383654.db2.gz	ZEFJVCWQOMMMOJ-UHFFFAOYSA-N	0	0	176.223	0.519	10	30		ACEERN
CCN(C)c1nccc(C#N)c1N	214908729	344383952	/nfs/dbraw/zinc/38/39/52/344383952.db2.gz	KZMDVAUUGQDGSP-UHFFFAOYSA-N	0	0	176.223	0.992	10	30		ACEERN
CN(C)c1nccc(C#N)c1N	214922039	344383987	/nfs/dbraw/zinc/38/39/87/344383987.db2.gz	RYSDSAYDOZDNAH-UHFFFAOYSA-N	0	0	162.196	0.601	10	30		ACEERN
Cc1ccc(F)c(C(N)=NN)c1F	214895388	344384053	/nfs/dbraw/zinc/38/40/53/344384053.db2.gz	CQJAOBYSGCRUBD-UHFFFAOYSA-N	0	0	185.177	0.852	10	30		ACEERN
C[C@@H](CO)Nc1nccc(C#N)c1N	214937675	344384430	/nfs/dbraw/zinc/38/44/30/344384430.db2.gz	VFWADQIRLQTLRU-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@H](CO)Nc1nccc(C#N)c1N	214937721	344384438	/nfs/dbraw/zinc/38/44/38/344384438.db2.gz	VFWADQIRLQTLRU-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
N#Cc1ccc2c(n1)NCC2	214948288	344384497	/nfs/dbraw/zinc/38/44/97/344384497.db2.gz	COLMHOSSWPDLLC-UHFFFAOYSA-N	0	0	145.165	0.921	10	30		ACEERN
C[C@@H](O)CNc1nccc(C#N)c1N	214937607	344384498	/nfs/dbraw/zinc/38/44/98/344384498.db2.gz	ZUMSXBKTEBTHPD-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
CN(C)N[C@@H]1CCC[C@H]1C#N	214975676	344384879	/nfs/dbraw/zinc/38/48/79/344384879.db2.gz	URLFQBANPMRLBE-JGVFFNPUSA-N	0	0	153.229	0.745	10	30		ACEERN
C=C[C@](N)(C(=O)OC)C(C)C	215023390	344384827	/nfs/dbraw/zinc/38/48/27/344384827.db2.gz	VAIZEODYTSWHGY-MRVPVSSYSA-N	0	0	157.213	0.699	10	30		ACEERN
C#CCCNN(C)C	215003492	344384841	/nfs/dbraw/zinc/38/48/41/344384841.db2.gz	AWCPAVFPDMUCSK-UHFFFAOYSA-N	0	0	112.176	0.076	10	30		ACEERN
CCNc1nccc(C#N)c1N	214985634	344384890	/nfs/dbraw/zinc/38/48/90/344384890.db2.gz	ASXFFWIRLNXKEC-UHFFFAOYSA-N	0	0	162.196	0.967	10	30		ACEERN
CNc1nccc(C#N)c1N	214978171	344384926	/nfs/dbraw/zinc/38/49/26/344384926.db2.gz	KASXRWMKTKENFT-UHFFFAOYSA-N	0	0	148.169	0.577	10	30		ACEERN
CN(C)N[C@H]1CCC[C@H]1C#N	214975723	344384939	/nfs/dbraw/zinc/38/49/39/344384939.db2.gz	URLFQBANPMRLBE-YUMQZZPRSA-N	0	0	153.229	0.745	10	30		ACEERN
CN(C)N[C@@H]1CCC[C@@H]1C#N	214975580	344384943	/nfs/dbraw/zinc/38/49/43/344384943.db2.gz	URLFQBANPMRLBE-HTQZYQBOSA-N	0	0	153.229	0.745	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NN1CCOCC1	215065230	344385257	/nfs/dbraw/zinc/38/52/57/344385257.db2.gz	PWLITTOGBXNKCW-VHSXEESVSA-N	0	0	195.266	0.515	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1NN1CCOCC1	215065325	344385274	/nfs/dbraw/zinc/38/52/74/344385274.db2.gz	PWLITTOGBXNKCW-UWVGGRQHSA-N	0	0	195.266	0.515	10	30		ACEERN
N#C[C@H]1CCC[C@H]1NN1CCOCC1	215065181	344385282	/nfs/dbraw/zinc/38/52/82/344385282.db2.gz	PWLITTOGBXNKCW-NXEZZACHSA-N	0	0	195.266	0.515	10	30		ACEERN
C=C(C)CNN1CCN(C)CC1	215069273	344385300	/nfs/dbraw/zinc/38/53/00/344385300.db2.gz	FHQUMTHXVDBHNP-UHFFFAOYSA-N	0	0	169.272	0.315	10	30		ACEERN
C[C@@H](CC#N)NN1CCN(C)CC1	215070230	344385331	/nfs/dbraw/zinc/38/53/31/344385331.db2.gz	CJPVLGFAXISEBE-VIFPVBQESA-N	0	0	182.271	0.041	10	30		ACEERN
C[C@H](CC#N)NN1CCN(C)CC1	215070276	344385422	/nfs/dbraw/zinc/38/54/22/344385422.db2.gz	CJPVLGFAXISEBE-SECBINFHSA-N	0	0	182.271	0.041	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1NN1CCOCC1	215065277	344385549	/nfs/dbraw/zinc/38/55/49/344385549.db2.gz	PWLITTOGBXNKCW-ZJUUUORDSA-N	0	0	195.266	0.515	10	30		ACEERN
C[C@@H](CC#N)NN1CCOCC1	215079633	344385890	/nfs/dbraw/zinc/38/58/90/344385890.db2.gz	BZMKYEORXKGCKJ-QMMMGPOBSA-N	0	0	169.228	0.125	10	30		ACEERN
C[C@H](CC#N)NN1CCOCC1	215079679	344385983	/nfs/dbraw/zinc/38/59/83/344385983.db2.gz	BZMKYEORXKGCKJ-MRVPVSSYSA-N	0	0	169.228	0.125	10	30		ACEERN
C=C(C)CNN1CCOCC1	215097975	344386013	/nfs/dbraw/zinc/38/60/13/344386013.db2.gz	CLRDECFWSIOMGV-UHFFFAOYSA-N	0	0	156.229	0.399	10	30		ACEERN
O=C(CS)NN1CCCCC1	215163487	344386647	/nfs/dbraw/zinc/38/66/47/344386647.db2.gz	HFZCYHCQLHEIOT-UHFFFAOYSA-N	0	0	174.269	0.433	10	30		ACEERN
N#C[C@H]1CC(=O)N(N2CCCCC2)C1	215180936	344386893	/nfs/dbraw/zinc/38/68/93/344386893.db2.gz	ABAQTYXGQKKSLP-SECBINFHSA-N	0	0	193.250	0.759	10	30		ACEERN
N#C[C@@H]1CC(=O)N(N2CCCCC2)C1	215180888	344386930	/nfs/dbraw/zinc/38/69/30/344386930.db2.gz	ABAQTYXGQKKSLP-VIFPVBQESA-N	0	0	193.250	0.759	10	30		ACEERN
CCC[C@H](O)C#CC(=O)OC	215194947	344387232	/nfs/dbraw/zinc/38/72/32/344387232.db2.gz	PEKPYXBSOGMMFO-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
CCC[C@@H](O)C#CC(=O)OC	215194995	344387431	/nfs/dbraw/zinc/38/74/31/344387431.db2.gz	PEKPYXBSOGMMFO-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
CC#CC[C@@]1(C(=O)[O-])CCC[NH2+]1	215656898	344390458	/nfs/dbraw/zinc/39/04/58/344390458.db2.gz	WXXWXILHFVUAAS-VIFPVBQESA-N	0	0	167.208	0.607	10	30		ACEERN
CCOC(=O)[C@@]1(C=O)CCCCO1	215623683	344390483	/nfs/dbraw/zinc/39/04/83/344390483.db2.gz	BBDWBOAQMMGXRN-VIFPVBQESA-N	0	0	186.207	0.688	10	30		ACEERN
C#CC(=O)C(=C)C	215619637	344390526	/nfs/dbraw/zinc/39/05/26/344390526.db2.gz	VOJBAMUHWPJLOQ-UHFFFAOYSA-N	0	0	94.113	0.765	10	30		ACEERN
C=C1C[C@@H](O)C[C@H](C)[C@H]1O	215630333	344390719	/nfs/dbraw/zinc/39/07/19/344390719.db2.gz	GRVPNOCRTMCMEY-RNJXMRFFSA-N	0	0	142.198	0.694	10	30		ACEERN
CC#CC[C@]1(C(=O)[O-])CCC[NH2+]1	215656847	344390731	/nfs/dbraw/zinc/39/07/31/344390731.db2.gz	WXXWXILHFVUAAS-SECBINFHSA-N	0	0	167.208	0.607	10	30		ACEERN
C#CC[N@H+]1CCC[C@]1(CC)C(=O)[O-]	215643741	344390750	/nfs/dbraw/zinc/39/07/50/344390750.db2.gz	HXBFZHQXMBFAQZ-SNVBAGLBSA-N	0	0	181.235	0.949	10	30		ACEERN
CCOC(=O)[C@]1(C=O)CCCCO1	215623634	344390777	/nfs/dbraw/zinc/39/07/77/344390777.db2.gz	BBDWBOAQMMGXRN-SECBINFHSA-N	0	0	186.207	0.688	10	30		ACEERN
C#CCC[C@@]1(C(=O)[O-])CCC[NH2+]1	215674911	344390990	/nfs/dbraw/zinc/39/09/90/344390990.db2.gz	SQOMSQCROYYIHG-VIFPVBQESA-N	0	0	167.208	0.607	10	30		ACEERN
C#CCC[C@]1(C(=O)[O-])CCC[NH2+]1	215674867	344391157	/nfs/dbraw/zinc/39/11/57/344391157.db2.gz	SQOMSQCROYYIHG-SECBINFHSA-N	0	0	167.208	0.607	10	30		ACEERN
C#C[C@](C)(O)c1nnc(C)o1	215751296	344391384	/nfs/dbraw/zinc/39/13/84/344391384.db2.gz	PEJBSKDRMCYDOD-ZETCQYMHSA-N	0	0	152.153	0.219	10	30		ACEERN
C#C[C@](C)(O)c1cc(C=O)on1	215750373	344391405	/nfs/dbraw/zinc/39/14/05/344391405.db2.gz	JRSDPRLAATZEID-QMMMGPOBSA-N	0	0	165.148	0.328	10	30		ACEERN
C#C[C@](C)(O)c1nncs1	215751773	344391457	/nfs/dbraw/zinc/39/14/57/344391457.db2.gz	QAMCTJFFNXMGKS-LURJTMIESA-N	0	0	154.194	0.379	10	30		ACEERN
C#C[C@@](C)(O)c1nncs1	215751728	344391535	/nfs/dbraw/zinc/39/15/35/344391535.db2.gz	QAMCTJFFNXMGKS-ZCFIWIBFSA-N	0	0	154.194	0.379	10	30		ACEERN
C#C[C@@](C)(O)c1cc(C=O)on1	215750327	344391536	/nfs/dbraw/zinc/39/15/36/344391536.db2.gz	JRSDPRLAATZEID-MRVPVSSYSA-N	0	0	165.148	0.328	10	30		ACEERN
C#C[C@](C)(O)c1cn(C)c(C)n1	215748849	344391550	/nfs/dbraw/zinc/39/15/50/344391550.db2.gz	DOAJTXZVVYQKGR-VIFPVBQESA-N	0	0	164.208	0.569	10	30		ACEERN
C#C[C@@](C)(O)c1cccnn1	215748912	344391560	/nfs/dbraw/zinc/39/15/60/344391560.db2.gz	QLPNGCQQFUFNGR-MRVPVSSYSA-N	0	0	148.165	0.317	10	30		ACEERN
C#C[C@@](C)(O)c1cn(C)c(C)n1	215748797	344391608	/nfs/dbraw/zinc/39/16/08/344391608.db2.gz	DOAJTXZVVYQKGR-SECBINFHSA-N	0	0	164.208	0.569	10	30		ACEERN
C#C[C@@](C)(O)c1nnc(C)o1	215751247	344391648	/nfs/dbraw/zinc/39/16/48/344391648.db2.gz	PEJBSKDRMCYDOD-SSDOTTSWSA-N	0	0	152.153	0.219	10	30		ACEERN
C#C[C@@](C)(O)c1ncccn1	215769538	344391867	/nfs/dbraw/zinc/39/18/67/344391867.db2.gz	QSFUHFRGUWKAHQ-MRVPVSSYSA-N	0	0	148.165	0.317	10	30		ACEERN
N#Cc1ccc(C(N)=O)cc1[N+](=O)[O-]	215849173	344393585	/nfs/dbraw/zinc/39/35/85/344393585.db2.gz	DWCVIKIPMHFWIU-UHFFFAOYSA-N	0	0	191.146	0.565	10	30		ACEERN
C#C/C=C/C(C)=O	216045434	344394830	/nfs/dbraw/zinc/39/48/30/344394830.db2.gz	AAEINQISZRWXPZ-SNAWJCMRSA-N	0	0	94.113	0.765	10	30		ACEERN
CC(=O)C1=C(C)[C@H](C)OC1=O	216184566	344395161	/nfs/dbraw/zinc/39/51/61/344395161.db2.gz	GFACQJXYXZHXBK-LURJTMIESA-N	0	0	154.165	0.837	10	30		ACEERN
C[C@H]1CN(CC=O)[C@@H](C)CO1	216383383	344397097	/nfs/dbraw/zinc/39/70/97/344397097.db2.gz	ITUVUBWJBAKOLS-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1CC=O	216383337	344397104	/nfs/dbraw/zinc/39/71/04/344397104.db2.gz	ITUVUBWJBAKOLS-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1C(=O)NCCN1[C@H](C)CC#N	216392756	344397114	/nfs/dbraw/zinc/39/71/14/344397114.db2.gz	SMISOIDXTQROIF-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)[C@H](C)C#N	216454795	344397568	/nfs/dbraw/zinc/39/75/68/344397568.db2.gz	RNZREUXDUNHLRG-RRKCRQDMSA-N	0	0	152.197	0.671	10	30		ACEERN
C[C@@H](S)C(=O)N1CCOCC1	216484020	344397585	/nfs/dbraw/zinc/39/75/85/344397585.db2.gz	CDPPQDXDUHNBEK-ZCFIWIBFSA-N	0	0	175.253	0.164	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC(O)CC1	216481247	344397641	/nfs/dbraw/zinc/39/76/41/344397641.db2.gz	GXMINYZUPILMQD-ZCFIWIBFSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)[C@H](C)C#N	216454836	344397644	/nfs/dbraw/zinc/39/76/44/344397644.db2.gz	RNZREUXDUNHLRG-XVMARJQXSA-N	0	0	152.197	0.671	10	30		ACEERN
C[C@H](S)C(=O)N1CCC(O)CC1	216481222	344397688	/nfs/dbraw/zinc/39/76/88/344397688.db2.gz	GXMINYZUPILMQD-LURJTMIESA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CCOCC1	216483979	344397784	/nfs/dbraw/zinc/39/77/84/344397784.db2.gz	CDPPQDXDUHNBEK-LURJTMIESA-N	0	0	175.253	0.164	10	30		ACEERN
CON1CCC(CC=O)CC1	216531192	344398012	/nfs/dbraw/zinc/39/80/12/344398012.db2.gz	HLZFYWNXAVBQMV-UHFFFAOYSA-N	0	0	157.213	0.849	10	30		ACEERN
CC1(C)/C(=N\O)CC[C@@H]1O	216519976	344398138	/nfs/dbraw/zinc/39/81/38/344398138.db2.gz	HGOUCAWZTYXKDJ-HOYUYTIUSA-N	0	0	143.186	0.998	10	30		ACEERN
CON1CCC(C=O)CC1	216531391	344398228	/nfs/dbraw/zinc/39/82/28/344398228.db2.gz	FYYLXWOYXKPJMZ-UHFFFAOYSA-N	0	0	143.186	0.459	10	30		ACEERN
C#Cc1ccc(F)cc1CC(N)=O	216782408	344399117	/nfs/dbraw/zinc/39/91/17/344399117.db2.gz	CYOXFYLUBUHBCI-UHFFFAOYSA-N	0	0	177.178	0.835	10	30		ACEERN
C[C@H]1CN(C(=O)[C@H](C)C#N)CCN1C	216700667	344399254	/nfs/dbraw/zinc/39/92/54/344399254.db2.gz	HOFJSEYRGICUPV-BDAKNGLRSA-N	0	0	195.266	0.309	10	30		ACEERN
O=CCn1cnc2c1CCCC2	216896388	344399946	/nfs/dbraw/zinc/39/99/46/344399946.db2.gz	XJYDDMPSINYELU-UHFFFAOYSA-N	0	0	164.208	0.961	10	30		ACEERN
O=C(C=CO)c1cnccn1	217006553	344400261	/nfs/dbraw/zinc/40/02/61/344400261.db2.gz	WPUIAOBJULMCLQ-RJRFIUFISA-N	0	0	150.137	0.731	10	30		ACEERN
Cc1cc(/C=N/NC(N)=S)ccn1	217035261	344400282	/nfs/dbraw/zinc/40/02/82/344400282.db2.gz	SOZGSADXWDKFRM-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CC[C@@H](C)O1	217328854	344400683	/nfs/dbraw/zinc/40/06/83/344400683.db2.gz	YTXKTTSFLIURKY-CSMHCCOUSA-N	0	0	156.229	0.572	10	30		ACEERN
C=C[C@H](NN)[C@@H]1OCC[C@@H]1C	217328864	344400686	/nfs/dbraw/zinc/40/06/86/344400686.db2.gz	DGLLLJVWZPZCQM-BIIVOSGPSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CO[C@@H](C)C1	217328872	344400697	/nfs/dbraw/zinc/40/06/97/344400697.db2.gz	CFPCPSQGRHTUKB-FXQIFTODSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C[C@H](NN)[C@H]1CC[C@@H](C)O1	217328858	344400755	/nfs/dbraw/zinc/40/07/55/344400755.db2.gz	YTXKTTSFLIURKY-GJMOJQLCSA-N	0	0	156.229	0.572	10	30		ACEERN
CC(C)CNC(=O)NCC#N	217263986	344400779	/nfs/dbraw/zinc/40/07/79/344400779.db2.gz	POVYJTJOAXWNFO-UHFFFAOYSA-N	0	0	155.201	0.465	10	30		ACEERN
C=C[C@H](NN)[C@H]1CO[C@@H](C)C1	217328874	344400801	/nfs/dbraw/zinc/40/08/01/344400801.db2.gz	CFPCPSQGRHTUKB-RNJXMRFFSA-N	0	0	156.229	0.429	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC[C@@H](C)O1	217325756	344400841	/nfs/dbraw/zinc/40/08/41/344400841.db2.gz	BKEUVARLXHYSKO-GJMOJQLCSA-N	0	0	154.213	0.019	10	30		ACEERN
C=C[C@H](NN)[C@H]1OCC[C@@H]1C	217328867	344400874	/nfs/dbraw/zinc/40/08/74/344400874.db2.gz	DGLLLJVWZPZCQM-FXQIFTODSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCO[C@@H]1C	217328648	344400879	/nfs/dbraw/zinc/40/08/79/344400879.db2.gz	SXAVVHPWACWSCU-CSMHCCOUSA-N	0	0	156.229	0.429	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@@H](C)O1	217325753	344400887	/nfs/dbraw/zinc/40/08/87/344400887.db2.gz	BKEUVARLXHYSKO-CSMHCCOUSA-N	0	0	154.213	0.019	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCO[C@@H]1C	217328645	344400889	/nfs/dbraw/zinc/40/08/89/344400889.db2.gz	SXAVVHPWACWSCU-PRJMDXOYSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C(C)[C@H](NN)[C@H]1CO[C@@H](C)C1	217331893	344401188	/nfs/dbraw/zinc/40/11/88/344401188.db2.gz	VPRISNUPKXRFMK-YIZRAAEISA-N	0	0	170.256	0.819	10	30		ACEERN
C=C(C)[C@H](NN)[C@@H]1CO[C@@H](C)C1	217331891	344401367	/nfs/dbraw/zinc/40/13/67/344401367.db2.gz	VPRISNUPKXRFMK-CIUDSAMLSA-N	0	0	170.256	0.819	10	30		ACEERN
N#CCCOCOCCC#N	217467717	344401950	/nfs/dbraw/zinc/40/19/50/344401950.db2.gz	HVXABYBSMLSHBG-UHFFFAOYSA-N	0	0	154.169	0.804	10	30		ACEERN
C=CCS(=O)(=O)[C@@H](C)C#N	217489283	344402165	/nfs/dbraw/zinc/40/21/65/344402165.db2.gz	CZHNZSYVTXYRLT-LURJTMIESA-N	0	0	159.210	0.499	10	30		ACEERN
C=C(COC)C(C)=O	217509477	344402191	/nfs/dbraw/zinc/40/21/91/344402191.db2.gz	ZZLNDDZUSICEES-UHFFFAOYSA-N	0	0	114.144	0.778	10	30		ACEERN
C=CCS(=O)(=O)[C@H](C)C#N	217489358	344402396	/nfs/dbraw/zinc/40/23/96/344402396.db2.gz	CZHNZSYVTXYRLT-ZCFIWIBFSA-N	0	0	159.210	0.499	10	30		ACEERN
C=CCNC(=O)C(F)F	217618251	344403838	/nfs/dbraw/zinc/40/38/38/344403838.db2.gz	BIUASHYDWIPSPR-UHFFFAOYSA-N	0	0	135.113	0.554	10	30		ACEERN
CN[C@@H](C#N)CN1CCCO[C@@H](C)C1	217608395	344403919	/nfs/dbraw/zinc/40/39/19/344403919.db2.gz	XBBFJWIVTSUKTQ-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1	217633875	344404122	/nfs/dbraw/zinc/40/41/22/344404122.db2.gz	BFUPAAFKDPFOCJ-BWZBUEFSSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1	217633791	344404199	/nfs/dbraw/zinc/40/41/99/344404199.db2.gz	BFUPAAFKDPFOCJ-PRJMDXOYSA-N	0	0	182.223	0.582	10	30		ACEERN
COC(=O)Cc1cccc(C#N)n1	217649080	344404326	/nfs/dbraw/zinc/40/43/26/344404326.db2.gz	QPGGZQCOPGEMGR-UHFFFAOYSA-N	0	0	176.175	0.669	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@H]1CC[C@@H](C)O1	217662348	344404707	/nfs/dbraw/zinc/40/47/07/344404707.db2.gz	ZFYBWHHEDGTYEV-IWSPIJDZSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H]1CC[C@@H](C)O1	217662275	344404709	/nfs/dbraw/zinc/40/47/09/344404709.db2.gz	ZFYBWHHEDGTYEV-HLTSFMKQSA-N	0	0	196.250	0.972	10	30		ACEERN
N#Cc1ccc(NC2COC2)nc1	217756754	344405524	/nfs/dbraw/zinc/40/55/24/344405524.db2.gz	NOTCQBVGFZQSJF-UHFFFAOYSA-N	0	0	175.191	0.764	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1	217797425	344406041	/nfs/dbraw/zinc/40/60/41/344406041.db2.gz	SZZHZMLFXFGYQH-HLTSFMKQSA-N	0	0	196.250	0.972	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1	217797521	344406166	/nfs/dbraw/zinc/40/61/66/344406166.db2.gz	SZZHZMLFXFGYQH-HRDYMLBCSA-N	0	0	196.250	0.972	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1CC[C@@H](C)O1	217797345	344406177	/nfs/dbraw/zinc/40/61/77/344406177.db2.gz	SZZHZMLFXFGYQH-VGMNWLOBSA-N	0	0	196.250	0.972	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1CC[C@@H](C)O1	217797611	344406318	/nfs/dbraw/zinc/40/63/18/344406318.db2.gz	SZZHZMLFXFGYQH-IWSPIJDZSA-N	0	0	196.250	0.972	10	30		ACEERN
C=CC[C@H](O)[C@@H]1CN(C)CCO1	217848218	344406589	/nfs/dbraw/zinc/40/65/89/344406589.db2.gz	UUZCQMGYUYYCQJ-IUCAKERBSA-N	0	0	171.240	0.254	10	30		ACEERN
C=CC[C@H](O)[C@H]1CN(C)CCO1	217848297	344406606	/nfs/dbraw/zinc/40/66/06/344406606.db2.gz	UUZCQMGYUYYCQJ-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1CC[C@@H](C)O1	217815830	344406643	/nfs/dbraw/zinc/40/66/43/344406643.db2.gz	OVFSRJWAEBWSEC-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C=C(Cl)CN1C(=O)CNC1=O	217837012	344406704	/nfs/dbraw/zinc/40/67/04/344406704.db2.gz	GJLRAMRKDXIDJC-UHFFFAOYSA-N	0	0	174.587	0.291	10	30		ACEERN
C=C(C)CN1C(=O)CNC1=O	217825326	344406692	/nfs/dbraw/zinc/40/66/92/344406692.db2.gz	YAXRYBCZDVVMHP-UHFFFAOYSA-N	0	0	154.169	0.114	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1CC[C@@H](C)O1	217815907	344406743	/nfs/dbraw/zinc/40/67/43/344406743.db2.gz	OVFSRJWAEBWSEC-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCNC(=O)C(F)F	217866280	344407084	/nfs/dbraw/zinc/40/70/84/344407084.db2.gz	VYORQFZEPSUZHI-UHFFFAOYSA-N	0	0	133.097	0.001	10	30		ACEERN
C=CC1(CO)CC(OC)(OC)C1	218005799	344408870	/nfs/dbraw/zinc/40/88/70/344408870.db2.gz	MCMRCHUAZMERIV-UHFFFAOYSA-N	0	0	172.224	0.934	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccn(C)n1	218034074	344409350	/nfs/dbraw/zinc/40/93/50/344409350.db2.gz	PQWJPMHYKDQSMP-ZCFIWIBFSA-N	0	0	178.195	0.062	10	30		ACEERN
CC1(C)C[C@@H]1C(=O)NO	218108382	344409571	/nfs/dbraw/zinc/40/95/71/344409571.db2.gz	CDCSXXBJRSXJGK-SCSAIBSYSA-N	0	0	129.159	0.538	10	30		ACEERN
CC1(C)C[C@H]1C(=O)NO	218108458	344409653	/nfs/dbraw/zinc/40/96/53/344409653.db2.gz	CDCSXXBJRSXJGK-BYPYZUCNSA-N	0	0	129.159	0.538	10	30		ACEERN
C[C@@H]1CCC[C@@H]1C(=O)NO	218109293	344409726	/nfs/dbraw/zinc/40/97/26/344409726.db2.gz	BLEFKJFJTOTXIF-RITPCOANSA-N	0	0	143.186	0.928	10	30		ACEERN
C[C@H]1CCC[C@H]1C(=O)NO	218109526	344409768	/nfs/dbraw/zinc/40/97/68/344409768.db2.gz	BLEFKJFJTOTXIF-NTSWFWBYSA-N	0	0	143.186	0.928	10	30		ACEERN
O=C(NO)c1ccc(O)cc1F	218106405	344409858	/nfs/dbraw/zinc/40/98/58/344409858.db2.gz	AOLCWQLWMHILAN-UHFFFAOYSA-N	0	0	171.127	0.650	10	30		ACEERN
C[C@@H]1CCC[C@H]1C(=O)NO	218109460	344409864	/nfs/dbraw/zinc/40/98/64/344409864.db2.gz	BLEFKJFJTOTXIF-PHDIDXHHSA-N	0	0	143.186	0.928	10	30		ACEERN
Cc1cc(O)ccc1C(=O)NO	218109718	344409885	/nfs/dbraw/zinc/40/98/85/344409885.db2.gz	FWFJEXPXGPCXRD-UHFFFAOYSA-N	0	0	167.164	0.820	10	30		ACEERN
C[C@H]1CCC[C@@H]1C(=O)NO	218109385	344409903	/nfs/dbraw/zinc/40/99/03/344409903.db2.gz	BLEFKJFJTOTXIF-WDSKDSINSA-N	0	0	143.186	0.928	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N[C@H](C)C#N	218157909	344410027	/nfs/dbraw/zinc/41/00/27/344410027.db2.gz	UVBCVZWRKUHQMH-XVMARJQXSA-N	0	0	152.197	0.671	10	30		ACEERN
CCC[C@@H]1CNC[C@H](C#N)O1	218170342	344410053	/nfs/dbraw/zinc/41/00/53/344410053.db2.gz	ZFCPYBGHLKRPTM-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@](C#N)(C1CC1)S(C)(=O)=O	218154645	344410063	/nfs/dbraw/zinc/41/00/63/344410063.db2.gz	SKLWKBCPADIKHN-ZETCQYMHSA-N	0	0	173.237	0.723	10	30		ACEERN
N#CCn1cccc([N+](=O)[O-])c1=O	218183404	344410074	/nfs/dbraw/zinc/41/00/74/344410074.db2.gz	ANXZZTYSMVOLOT-UHFFFAOYSA-N	0	0	179.135	0.280	10	30		ACEERN
CCC[C@H]1CNC[C@@H](C#N)O1	218170280	344410186	/nfs/dbraw/zinc/41/01/86/344410186.db2.gz	ZFCPYBGHLKRPTM-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CCC[C@@H]1CNC[C@@H](C#N)O1	218170201	344410199	/nfs/dbraw/zinc/41/01/99/344410199.db2.gz	ZFCPYBGHLKRPTM-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CCC[C@H]1CNC[C@H](C#N)O1	218170422	344410284	/nfs/dbraw/zinc/41/02/84/344410284.db2.gz	ZFCPYBGHLKRPTM-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1C[C@H]1C(=O)N[C@H](C)C#N	218157815	344410351	/nfs/dbraw/zinc/41/03/51/344410351.db2.gz	UVBCVZWRKUHQMH-RRKCRQDMSA-N	0	0	152.197	0.671	10	30		ACEERN
COC[C@](C)(O)[C@@]1(C#N)CCCOC1	218265083	344410843	/nfs/dbraw/zinc/41/08/43/344410843.db2.gz	XXUKYNQYXJNQLG-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
COC[C@@](C)(O)[C@]1(C#N)CCCOC1	218265156	344410868	/nfs/dbraw/zinc/41/08/68/344410868.db2.gz	XXUKYNQYXJNQLG-ZJUUUORDSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CC[C@@H](C(=O)[O-])C1	218284092	344410937	/nfs/dbraw/zinc/41/09/37/344410937.db2.gz	HQRWGKGFRBFANV-JGVFFNPUSA-N	0	0	169.224	0.967	10	30		ACEERN
COC[C@](C)(O)[C@]1(C#N)CCCOC1	218265217	344411163	/nfs/dbraw/zinc/41/11/63/344411163.db2.gz	XXUKYNQYXJNQLG-UWVGGRQHSA-N	0	0	199.250	0.704	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CC[C@@H](C(=O)[O-])C1	218284054	344411164	/nfs/dbraw/zinc/41/11/64/344411164.db2.gz	HQRWGKGFRBFANV-HTQZYQBOSA-N	0	0	169.224	0.967	10	30		ACEERN
COC[C@@](C)(O)[C@@]1(C#N)CCCOC1	218265022	344411174	/nfs/dbraw/zinc/41/11/74/344411174.db2.gz	XXUKYNQYXJNQLG-NXEZZACHSA-N	0	0	199.250	0.704	10	30		ACEERN
CCCNC(=O)[C@@H](C)S	218439765	344412399	/nfs/dbraw/zinc/41/23/99/344412399.db2.gz	JYJBFKIVPFWEQR-RXMQYKEDSA-N	0	0	147.243	0.831	10	30		ACEERN
OC[C@@H](O)C#Cc1ccccc1	218443327	344412482	/nfs/dbraw/zinc/41/24/82/344412482.db2.gz	AWXOHRNROOLHRY-JTQLQIEISA-N	0	0	162.188	0.391	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1CC[C@@H](N)C#N	218516028	344413194	/nfs/dbraw/zinc/41/31/94/344413194.db2.gz	HHRWIDDXOSNAJU-IVZWLZJFSA-N	0	0	197.282	0.337	10	30		ACEERN
CNc1ncc(C#N)cc1N	218576040	344413471	/nfs/dbraw/zinc/41/34/71/344413471.db2.gz	YYXCEXONYBJKMX-UHFFFAOYSA-N	0	0	148.169	0.577	10	30		ACEERN
C#C[C@H]1CC(=O)N(C)C1	218616878	344413911	/nfs/dbraw/zinc/41/39/11/344413911.db2.gz	FNQSKPLABBLMKC-LURJTMIESA-N	0	0	123.155	0.098	10	30		ACEERN
C#C[C@@H]1CC(=O)N(C)C1	218616796	344414078	/nfs/dbraw/zinc/41/40/78/344414078.db2.gz	FNQSKPLABBLMKC-ZCFIWIBFSA-N	0	0	123.155	0.098	10	30		ACEERN
C[C@@H]1CC[C@](C#N)([C@@H](O)C=O)C1	218636531	344414266	/nfs/dbraw/zinc/41/42/66/344414266.db2.gz	JQADEHILYOAGTB-VGMNWLOBSA-N	0	0	167.208	0.876	10	30		ACEERN
COC(=O)[C@H](O)[C@@]1(C#N)CC[C@@H](C)C1	218629946	344414412	/nfs/dbraw/zinc/41/44/12/344414412.db2.gz	BRFJEFVZLRHNFL-WEDXCCLWSA-N	0	0	197.234	0.850	10	30		ACEERN
C[C@@](O)(C=O)[C@]1(C#N)CCCOC1	218642895	344414454	/nfs/dbraw/zinc/41/44/54/344414454.db2.gz	JNFIDPIRNDPSCP-BDAKNGLRSA-N	0	0	183.207	0.257	10	30		ACEERN
N#Cc1ccccc1-n1cn[nH]c1=O	218641420	344414457	/nfs/dbraw/zinc/41/44/57/344414457.db2.gz	PJJHHBBTKPNUQC-UHFFFAOYSA-N	0	0	186.174	0.432	10	30		ACEERN
C[C@@](O)(C=O)[C@@]1(C#N)CCCOC1	218642757	344414459	/nfs/dbraw/zinc/41/44/59/344414459.db2.gz	JNFIDPIRNDPSCP-RKDXNWHRSA-N	0	0	183.207	0.257	10	30		ACEERN
C[C@](O)(C=O)[C@@]1(C#N)CCCOC1	218642828	344414490	/nfs/dbraw/zinc/41/44/90/344414490.db2.gz	JNFIDPIRNDPSCP-DTWKUNHWSA-N	0	0	183.207	0.257	10	30		ACEERN
C[C@](O)(C=O)[C@]1(C#N)CCCOC1	218642967	344414499	/nfs/dbraw/zinc/41/44/99/344414499.db2.gz	JNFIDPIRNDPSCP-IUCAKERBSA-N	0	0	183.207	0.257	10	30		ACEERN
COC(=O)[C@H](O)[C@]1(C#N)CC[C@@H](C)C1	218630026	344414506	/nfs/dbraw/zinc/41/45/06/344414506.db2.gz	BRFJEFVZLRHNFL-KHQFGBGNSA-N	0	0	197.234	0.850	10	30		ACEERN
C[C@@H]1CC[C@@](C#N)([C@@H](O)C=O)C1	218636391	344414563	/nfs/dbraw/zinc/41/45/63/344414563.db2.gz	JQADEHILYOAGTB-HRDYMLBCSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@H]1COC[C@@H]1S	218675365	344414784	/nfs/dbraw/zinc/41/47/84/344414784.db2.gz	BKGVLQCGUHXPOA-WHFBIAKZSA-N	0	0	118.201	0.951	10	30		ACEERN
CCNc1ncc(C#N)cc1N	218683325	344414804	/nfs/dbraw/zinc/41/48/04/344414804.db2.gz	OPOSPDYCTIEUTE-UHFFFAOYSA-N	0	0	162.196	0.967	10	30		ACEERN
C=CCNc1ncncc1C#N	218675515	344414846	/nfs/dbraw/zinc/41/48/46/344414846.db2.gz	XYAZBAIPVFCGNL-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
C[C@@H]1COC[C@@H]1S	218675294	344414866	/nfs/dbraw/zinc/41/48/66/344414866.db2.gz	BKGVLQCGUHXPOA-UHNVWZDZSA-N	0	0	118.201	0.951	10	30		ACEERN
N#Cc1n[nH]nc1-c1cccc(N)c1	218652302	344414869	/nfs/dbraw/zinc/41/48/69/344414869.db2.gz	KYSKPLLCIUJZSL-UHFFFAOYSA-N	0	0	185.190	0.926	10	30		ACEERN
C[C@H]1COC[C@H]1S	218675512	344414871	/nfs/dbraw/zinc/41/48/71/344414871.db2.gz	BKGVLQCGUHXPOA-CRCLSJGQSA-N	0	0	118.201	0.951	10	30		ACEERN
C[C@@H]1COC[C@H]1S	218675447	344414995	/nfs/dbraw/zinc/41/49/95/344414995.db2.gz	BKGVLQCGUHXPOA-RFZPGFLSSA-N	0	0	118.201	0.951	10	30		ACEERN
CN(C)c1ncc(C#N)cc1N	218683427	344415035	/nfs/dbraw/zinc/41/50/35/344415035.db2.gz	JNGRHMQBXSOUDP-UHFFFAOYSA-N	0	0	162.196	0.601	10	30		ACEERN
CC[C@@H]1COCCN1C[C@@](C)(N)C#N	218840085	344416691	/nfs/dbraw/zinc/41/66/91/344416691.db2.gz	MONYEYGCQZENES-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
CC[C@H]1COCCN1C[C@@](C)(N)C#N	218840156	344416647	/nfs/dbraw/zinc/41/66/47/344416647.db2.gz	MONYEYGCQZENES-UWVGGRQHSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@H]1CCCN1C[C@@](C)(N)C#N	218822814	344416669	/nfs/dbraw/zinc/41/66/69/344416669.db2.gz	VOQVFLHPBAZUNB-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H]1CN(C[C@@](C)(N)C#N)C[C@@H](C)O1	218827127	344416714	/nfs/dbraw/zinc/41/67/14/344416714.db2.gz	YNZMFKNDDOVUNA-BBBLOLIVSA-N	0	0	197.282	0.337	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCO[C@@H](C)C1	218828993	344416730	/nfs/dbraw/zinc/41/67/30/344416730.db2.gz	MSSKPEQLPMKJHG-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](C(N)=O)C1	218805683	344416738	/nfs/dbraw/zinc/41/67/38/344416738.db2.gz	QHHRJKIHKGEUSY-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCOC[C@@H]1C	218834642	344416754	/nfs/dbraw/zinc/41/67/54/344416754.db2.gz	NUFPPOBLEVYDGL-UWVGGRQHSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C[C@@](C)(N)C#N	218834952	344416781	/nfs/dbraw/zinc/41/67/81/344416781.db2.gz	AHGHKNCRWUYWKQ-AEJSXWLSSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@H]1CCN(C[C@@](C)(N)C#N)C1	218842323	344416871	/nfs/dbraw/zinc/41/68/71/344416871.db2.gz	GLBFRIHSDJMJEC-IUCAKERBSA-N	0	0	167.256	0.569	10	30		ACEERN
C[C@@H]1CCN(C[C@@](C)(N)C#N)C1	218842238	344416889	/nfs/dbraw/zinc/41/68/89/344416889.db2.gz	GLBFRIHSDJMJEC-BDAKNGLRSA-N	0	0	167.256	0.569	10	30		ACEERN
C[C@H]1COCCN1CC[C@@](C)(N)C#N	218871692	344417137	/nfs/dbraw/zinc/41/71/37/344417137.db2.gz	ZHJOCNFHSCACES-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
CO[C@H]1CC(C#N)(C#N)C1(C#N)C#N	218857782	344417188	/nfs/dbraw/zinc/41/71/88/344417188.db2.gz	OBJWODSUHMUUNM-ZETCQYMHSA-N	0	0	186.174	0.472	10	30		ACEERN
C[C@H]1CN(CC[C@@](C)(N)C#N)CCO1	218865362	344417376	/nfs/dbraw/zinc/41/73/76/344417376.db2.gz	GWJUWKBVBDIBNU-VHSXEESVSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@@H]1COCCN1CC[C@@](C)(N)C#N	218871636	344417449	/nfs/dbraw/zinc/41/74/49/344417449.db2.gz	ZHJOCNFHSCACES-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
C[C@@H]1CN(CC[C@@](C)(N)C#N)CCO1	218865302	344417465	/nfs/dbraw/zinc/41/74/65/344417465.db2.gz	GWJUWKBVBDIBNU-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
CO[C@@H]1CC(C#N)(C#N)C1(C#N)C#N	218857726	344417523	/nfs/dbraw/zinc/41/75/23/344417523.db2.gz	OBJWODSUHMUUNM-SSDOTTSWSA-N	0	0	186.174	0.472	10	30		ACEERN
C#C[C@@]1(O)CCc2cccnc21	218899069	344417796	/nfs/dbraw/zinc/41/77/96/344417796.db2.gz	WIHGPPQWLLEOOJ-SNVBAGLBSA-N	0	0	159.188	0.849	10	30		ACEERN
C#C[C@]1(O)CCc2cccnc21	218898990	344417899	/nfs/dbraw/zinc/41/78/99/344417899.db2.gz	WIHGPPQWLLEOOJ-JTQLQIEISA-N	0	0	159.188	0.849	10	30		ACEERN
N#Cc1nnc(C#N)s1	219102257	344420001	/nfs/dbraw/zinc/42/00/01/344420001.db2.gz	MNXNZGROYKRMGX-UHFFFAOYSA-N	0	0	136.139	0.281	10	30		ACEERN
C#C[C@H]1CN(C)C(=O)O1	219132188	344420193	/nfs/dbraw/zinc/42/01/93/344420193.db2.gz	CTXDXIPPQLEBOR-YFKPBYRVSA-N	0	0	125.127	0.070	10	30		ACEERN
CC[C@@H]1CCCN1C[C@@H](N)C#N	219168652	344420509	/nfs/dbraw/zinc/42/05/09/344420509.db2.gz	WNGJKWUDOZEONG-DTWKUNHWSA-N	0	0	167.256	0.712	10	30		ACEERN
CN[C@@H](C#N)CN1CCC[C@@H]1C	219171397	344420544	/nfs/dbraw/zinc/42/05/44/344420544.db2.gz	SIENKJPMTZJJTG-IUCAKERBSA-N	0	0	167.256	0.582	10	30		ACEERN
CC[C@H]1CCCN1C[C@@H](N)C#N	219168730	344420637	/nfs/dbraw/zinc/42/06/37/344420637.db2.gz	WNGJKWUDOZEONG-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@H]1C[C@@H](C)CN(C[C@@H](N)C#N)C1	219176889	344420782	/nfs/dbraw/zinc/42/07/82/344420782.db2.gz	UTPQFPJQDXCOLC-AEJSXWLSSA-N	0	0	181.283	0.815	10	30		ACEERN
C[C@H]1CCCCN1C[C@@H](N)C#N	219182317	344420938	/nfs/dbraw/zinc/42/09/38/344420938.db2.gz	MSTWXXRIFJIUFH-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H]1CCCCN1C[C@@H](N)C#N	219182242	344421014	/nfs/dbraw/zinc/42/10/14/344421014.db2.gz	MSTWXXRIFJIUFH-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@H]1CCCN(C[C@@H](N)C#N)C1	219186269	344421044	/nfs/dbraw/zinc/42/10/44/344421044.db2.gz	BQWZBDKHFRMNHR-IUCAKERBSA-N	0	0	167.256	0.569	10	30		ACEERN
C#CCn1cc(C(C)=O)cn1	219197987	344421086	/nfs/dbraw/zinc/42/10/86/344421086.db2.gz	HAZAZPVBLOZKCQ-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
C[C@@H]1CCCN(C[C@@H](N)C#N)C1	219186187	344421132	/nfs/dbraw/zinc/42/11/32/344421132.db2.gz	BQWZBDKHFRMNHR-BDAKNGLRSA-N	0	0	167.256	0.569	10	30		ACEERN
C[C@@H]1C[C@@H](C)CN(C[C@@H](N)C#N)C1	219176818	344421163	/nfs/dbraw/zinc/42/11/63/344421163.db2.gz	UTPQFPJQDXCOLC-BBBLOLIVSA-N	0	0	181.283	0.815	10	30		ACEERN
CN[C@@H](C#N)CN1CC[C@@H](C)C1	219229015	344421509	/nfs/dbraw/zinc/42/15/09/344421509.db2.gz	UFUNNFCGCRJBDF-BDAKNGLRSA-N	0	0	167.256	0.440	10	30		ACEERN
C[C@@H]1CCN(C[C@@H](N)C#N)C1	219228847	344421386	/nfs/dbraw/zinc/42/13/86/344421386.db2.gz	YURKOQRIKQEFFR-SFYZADRCSA-N	0	0	153.229	0.179	10	30		ACEERN
CN[C@H](C#N)CN1C[C@@H](C)OC[C@@H]1C	219207571	344421404	/nfs/dbraw/zinc/42/14/04/344421404.db2.gz	GRZLJQOPQMRGAO-IVZWLZJFSA-N	0	0	197.282	0.207	10	30		ACEERN
C[C@H]1CCN(C[C@@H](N)C#N)C1	219228923	344421434	/nfs/dbraw/zinc/42/14/34/344421434.db2.gz	YURKOQRIKQEFFR-YUMQZZPRSA-N	0	0	153.229	0.179	10	30		ACEERN
CC[C@H]1CCCN(C[C@@H](N)C#N)C1	219216543	344421523	/nfs/dbraw/zinc/42/15/23/344421523.db2.gz	KTWRQYQKKASTKQ-UWVGGRQHSA-N	0	0	181.283	0.959	10	30		ACEERN
Cn1nc2cccc(C#N)c2n1	219243197	344421963	/nfs/dbraw/zinc/42/19/63/344421963.db2.gz	YGGRDNYSDCAILE-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
Cn1nc2ccc(C#N)cc2n1	219243303	344422078	/nfs/dbraw/zinc/42/20/78/344422078.db2.gz	IGONTLRJGKHAPX-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
CC1(C)O[C@@H]2CO[C@@H](C=O)[C@@H]2O1	219293788	344422184	/nfs/dbraw/zinc/42/21/84/344422184.db2.gz	BWAPZWCOQSJAFA-XVMARJQXSA-N	0	0	172.180	0.104	10	30		ACEERN
COCCNc1ncc(C#N)cc1N	219342371	344422400	/nfs/dbraw/zinc/42/24/00/344422400.db2.gz	RQHCBWNHZFJBBX-UHFFFAOYSA-N	0	0	192.222	0.594	10	30		ACEERN
C#C[C@@H](O)C#C[Si](C)(C)C	219344863	344422497	/nfs/dbraw/zinc/42/24/97/344422497.db2.gz	QZPWOKDCQUAORC-MRVPVSSYSA-N	0	0	152.269	0.861	10	30		ACEERN
C#CCNCc1nnc(C)o1	219372515	344422897	/nfs/dbraw/zinc/42/28/97/344422897.db2.gz	QDZWGFPFMGQEDT-UHFFFAOYSA-N	0	0	151.169	0.101	10	30		ACEERN
C#C[C@H](O)C#C[Si](C)(C)C	219344938	344423005	/nfs/dbraw/zinc/42/30/05/344423005.db2.gz	QZPWOKDCQUAORC-QMMMGPOBSA-N	0	0	152.269	0.861	10	30		ACEERN
C#CCNCc1ccno1	219372617	344423021	/nfs/dbraw/zinc/42/30/21/344423021.db2.gz	RUUVYDZMDFLQJF-UHFFFAOYSA-N	0	0	136.154	0.397	10	30		ACEERN
C[C@H](CC#N)NC[C@@H](O)C(F)(F)F	219415580	344423453	/nfs/dbraw/zinc/42/34/53/344423453.db2.gz	XFACVHUCVZCFTG-PHDIDXHHSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@H](CC#N)NC[C@H](O)C(F)(F)F	219415745	344423661	/nfs/dbraw/zinc/42/36/61/344423661.db2.gz	XFACVHUCVZCFTG-RITPCOANSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@@H](CC#N)NC[C@H](O)C(F)(F)F	219415674	344423679	/nfs/dbraw/zinc/42/36/79/344423679.db2.gz	XFACVHUCVZCFTG-WDSKDSINSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@@H](CC#N)NC[C@@H](O)C(F)(F)F	219415503	344423775	/nfs/dbraw/zinc/42/37/75/344423775.db2.gz	XFACVHUCVZCFTG-NTSWFWBYSA-N	0	0	196.172	0.801	10	30		ACEERN
C#C[C@@](O)(CF)c1noc(C)n1	219455161	344424077	/nfs/dbraw/zinc/42/40/77/344424077.db2.gz	LPBOIVVUGBHDQS-SSDOTTSWSA-N	0	0	170.143	0.168	10	30		ACEERN
C=CC[C@H](C)S(N)(=O)=O	219461401	344424093	/nfs/dbraw/zinc/42/40/93/344424093.db2.gz	DFCLDILESDJKSL-YFKPBYRVSA-N	0	0	149.215	0.240	10	30		ACEERN
N/C(=N/O)c1ccc(F)c(N)c1	219445350	344424102	/nfs/dbraw/zinc/42/41/02/344424102.db2.gz	NRPGNGHEVPZVGV-UHFFFAOYSA-N	0	0	169.159	0.502	10	30		ACEERN
C=CC[C@@H](C)S(N)(=O)=O	219461470	344424159	/nfs/dbraw/zinc/42/41/59/344424159.db2.gz	DFCLDILESDJKSL-RXMQYKEDSA-N	0	0	149.215	0.240	10	30		ACEERN
C#C[C@](O)(CF)c1noc(C)n1	219455096	344424198	/nfs/dbraw/zinc/42/41/98/344424198.db2.gz	LPBOIVVUGBHDQS-ZETCQYMHSA-N	0	0	170.143	0.168	10	30		ACEERN
CCC(=O)NC1(C#N)CC1	219439347	344424237	/nfs/dbraw/zinc/42/42/37/344424237.db2.gz	JXNDTCHCTWZERJ-UHFFFAOYSA-N	0	0	138.170	0.569	10	30		ACEERN
CC#CCCN1CCOCC1	219482081	344424538	/nfs/dbraw/zinc/42/45/38/344424538.db2.gz	ASXNFMLHTDXTCY-UHFFFAOYSA-N	0	0	153.225	0.732	10	30		ACEERN
C#C[C@@](C)(O)c1ncns1	219480290	344424610	/nfs/dbraw/zinc/42/46/10/344424610.db2.gz	CUGDFSUSJINVIG-ZCFIWIBFSA-N	0	0	154.194	0.379	10	30		ACEERN
C#C[C@](C)(O)c1ncns1	219480355	344424723	/nfs/dbraw/zinc/42/47/23/344424723.db2.gz	CUGDFSUSJINVIG-LURJTMIESA-N	0	0	154.194	0.379	10	30		ACEERN
COCC#CCS	219564561	344425206	/nfs/dbraw/zinc/42/52/06/344425206.db2.gz	LYKYCBMYTWSLTI-UHFFFAOYSA-N	0	0	116.185	0.566	10	30		ACEERN
N#CC1(N2CCOCC2)CC1	219569587	344425665	/nfs/dbraw/zinc/42/56/65/344425665.db2.gz	FERDKHBGKNYQLN-UHFFFAOYSA-N	0	0	152.197	0.375	10	30		ACEERN
C[C@@H]1CN(C[C@@H](N)C#N)C[C@@H]1C	219715750	344427711	/nfs/dbraw/zinc/42/77/11/344427711.db2.gz	IZBNYSDXNUOINQ-YIZRAAEISA-N	0	0	167.256	0.425	10	30		ACEERN
CCNC1(C#N)CC1	219891177	344428869	/nfs/dbraw/zinc/42/88/69/344428869.db2.gz	MFVPGCOOWVFOOQ-UHFFFAOYSA-N	0	0	110.160	0.652	10	30		ACEERN
C[C@@H]1C(=O)N([C@@H](C)CC#N)C(=O)[C@@H]1C	219873368	344428891	/nfs/dbraw/zinc/42/88/91/344428891.db2.gz	ZXWDWTAHWIFSER-BIIVOSGPSA-N	0	0	194.234	0.930	10	30		ACEERN
C[C@@H]1C(=O)N([C@H](C)CC#N)C(=O)[C@@H]1C	219873406	344428895	/nfs/dbraw/zinc/42/88/95/344428895.db2.gz	ZXWDWTAHWIFSER-PRJMDXOYSA-N	0	0	194.234	0.930	10	30		ACEERN
C#Cc1ccc([C@H](O)CO)cc1	219874690	344428968	/nfs/dbraw/zinc/42/89/68/344428968.db2.gz	HIIVDSOYLGXXCI-SNVBAGLBSA-N	0	0	162.188	0.694	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccc(F)nc1	219916405	344429504	/nfs/dbraw/zinc/42/95/04/344429504.db2.gz	KJYQMUHHGSEVAU-ZCFIWIBFSA-N	0	0	193.181	0.863	10	30		ACEERN
C#C[C@@]1(CCO)CCC(=O)O1	220030471	344429777	/nfs/dbraw/zinc/42/97/77/344429777.db2.gz	MJNRYDVEEIZRNQ-QMMMGPOBSA-N	0	0	154.165	0.078	10	30		ACEERN
C#C[C@]1(CCO)CCC(=O)O1	220030417	344430049	/nfs/dbraw/zinc/43/00/49/344430049.db2.gz	MJNRYDVEEIZRNQ-MRVPVSSYSA-N	0	0	154.165	0.078	10	30		ACEERN
CNC(=O)[C@@H]1CCCN1[C@@H](C)CC#N	220040479	344430274	/nfs/dbraw/zinc/43/02/74/344430274.db2.gz	ULULLALYJQIGCU-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
N#CCNc1cccc(C(N)=O)c1	220112917	344430648	/nfs/dbraw/zinc/43/06/48/344430648.db2.gz	JGMNOLSWPXPJAP-UHFFFAOYSA-N	0	0	175.191	0.721	10	30		ACEERN
COC[C@H](O)CN(C)[C@@H](C)CC#N	220240143	344431426	/nfs/dbraw/zinc/43/14/26/344431426.db2.gz	RTZKJFZMRIDVLY-DTWKUNHWSA-N	0	0	186.255	0.228	10	30		ACEERN
CSC(N)=NN=O	220480687	344432494	/nfs/dbraw/zinc/43/24/94/344432494.db2.gz	QQHDLHUBMLOUGT-UHFFFAOYSA-N	0	0	119.149	0.346	10	30		ACEERN
c1cc(-n2cnnn2)ncc1[C@@H]1CO1	220574073	344433138	/nfs/dbraw/zinc/43/31/38/344433138.db2.gz	CPAFRVZPLFANHK-ZETCQYMHSA-N	0	0	189.178	0.129	10	30		ACEERN
c1cc(-n2cnnn2)ncc1[C@H]1CO1	220574119	344433423	/nfs/dbraw/zinc/43/34/23/344433423.db2.gz	CPAFRVZPLFANHK-SSDOTTSWSA-N	0	0	189.178	0.129	10	30		ACEERN
N#CCN[C@H]1CCCSC1	220699479	344434355	/nfs/dbraw/zinc/43/43/55/344434355.db2.gz	GDZKBVNKUOLPHH-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
N#CCN[C@@H]1CCCSC1	220699413	344434522	/nfs/dbraw/zinc/43/45/22/344434522.db2.gz	GDZKBVNKUOLPHH-SSDOTTSWSA-N	0	0	156.254	0.995	10	30		ACEERN
NN=Cc1ccc(C(N)=O)cc1	220739626	344434635	/nfs/dbraw/zinc/43/46/35/344434635.db2.gz	SWHONDBGMHYSGU-VZUCSPMQSA-N	0	0	163.180	0.078	10	30		ACEERN
C#CCC1C(=O)CCCC1=O	220727729	344434955	/nfs/dbraw/zinc/43/49/55/344434955.db2.gz	DVUXVNXNYSQWQS-UHFFFAOYSA-N	0	0	150.177	0.948	10	30		ACEERN
N#CCNC1CCSCC1	220720591	344434983	/nfs/dbraw/zinc/43/49/83/344434983.db2.gz	CQRDURIWMKGMHJ-UHFFFAOYSA-N	0	0	156.254	0.995	10	30		ACEERN
CC#CC(=O)NC(C)C	220712968	344435053	/nfs/dbraw/zinc/43/50/53/344435053.db2.gz	JWWBSZLMWJZJLL-UHFFFAOYSA-N	0	0	125.171	0.534	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCC[N@@H+]1C	220831883	344435697	/nfs/dbraw/zinc/43/56/97/344435697.db2.gz	HIKWLYFMQPJIFB-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
C#Cc1ccc([C@@H]([NH3+])C(=O)[O-])cc1	220803922	344435801	/nfs/dbraw/zinc/43/58/01/344435801.db2.gz	JYXXQKZZVKQAGK-SECBINFHSA-N	0	0	175.187	0.752	10	30		ACEERN
N/C(=N/O)c1ccc(CO)cc1F	220821155	344435897	/nfs/dbraw/zinc/43/58/97/344435897.db2.gz	CJZLWRBGIPKRLI-UHFFFAOYSA-N	0	0	184.170	0.413	10	30		ACEERN
C#C[C@@](C)(O)Cn1cccn1	220887869	344436231	/nfs/dbraw/zinc/43/62/31/344436231.db2.gz	FJFWWUKIJQQBFN-MRVPVSSYSA-N	0	0	150.181	0.267	10	30		ACEERN
C#C[C@](C)(O)Cn1cccn1	220887811	344436328	/nfs/dbraw/zinc/43/63/28/344436328.db2.gz	FJFWWUKIJQQBFN-QMMMGPOBSA-N	0	0	150.181	0.267	10	30		ACEERN
Cc1nc(CS)n(C)n1	220924565	344436866	/nfs/dbraw/zinc/43/68/66/344436866.db2.gz	LMMZMHKPPSZNGG-UHFFFAOYSA-N	0	0	143.215	0.553	10	30		ACEERN
N/N=C/c1ccc(N)c([N+](=O)[O-])c1	220998127	344437640	/nfs/dbraw/zinc/43/76/40/344437640.db2.gz	GBGGSGQAXMYHGC-ONNFQVAWSA-N	0	0	180.167	0.470	10	30		ACEERN
C[C@H](C#N)CN1C[C@@H](CO)OC[C@@H]1C	221116408	344438075	/nfs/dbraw/zinc/43/80/75/344438075.db2.gz	QBVFQRHXYTZHTJ-UTLUCORTSA-N	0	0	198.266	0.228	10	30		ACEERN
C[C@H]1CO[C@H](CO)CN1[C@H](C)CC#N	221116323	344438145	/nfs/dbraw/zinc/43/81/45/344438145.db2.gz	YGLOFVBTZOXWTI-UTLUCORTSA-N	0	0	198.266	0.370	10	30		ACEERN
COC(=O)Cc1cccc(C#N)c1O	221157718	344438437	/nfs/dbraw/zinc/43/84/37/344438437.db2.gz	KFSSDXMXGXGPBJ-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
COc1cnn(CC#N)c1	221139843	344438592	/nfs/dbraw/zinc/43/85/92/344438592.db2.gz	MVDQRTMGKBRVGN-UHFFFAOYSA-N	0	0	137.142	0.415	10	30		ACEERN
CNC(=O)[C@@H]1CCCCN1[C@@H](C)C#N	221232562	344440066	/nfs/dbraw/zinc/44/00/66/344440066.db2.gz	LFHQNFSEEVDKMR-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CNC(=O)[C@@H]1CCCN1[C@@H](C)C#N	221232489	344440103	/nfs/dbraw/zinc/44/01/03/344440103.db2.gz	VKSUROIPLGTSHR-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1CC[C@H](C(N)=O)CN1[C@H](C)C#N	221232643	344440275	/nfs/dbraw/zinc/44/02/75/344440275.db2.gz	PQQTXKSXFVAWAE-YIZRAAEISA-N	0	0	195.266	0.484	10	30		ACEERN
COc1cc(C#N)c(OC)cn1	221269582	344441251	/nfs/dbraw/zinc/44/12/51/344441251.db2.gz	LJBPBLSSZAJRML-UHFFFAOYSA-N	0	0	164.164	0.970	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@@H](CO)C1	221320739	344441599	/nfs/dbraw/zinc/44/15/99/344441599.db2.gz	QUBWGNKAEKDNBQ-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@@H](CO)C1	221320689	344441881	/nfs/dbraw/zinc/44/18/81/344441881.db2.gz	QUBWGNKAEKDNBQ-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
CN(C)/C=C/C(=O)c1cn(C)cn1	221515277	344443910	/nfs/dbraw/zinc/44/39/10/344443910.db2.gz	SLFGBHLJUHURAF-SNAWJCMRSA-N	0	0	179.223	0.678	10	30		ACEERN
Cc1c(C(=O)/C=C/N(C)C)ncn1C	221514775	344443960	/nfs/dbraw/zinc/44/39/60/344443960.db2.gz	QNUUERVOLNVSOD-AATRIKPKSA-N	0	0	193.250	0.987	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H]1C	221519700	344444314	/nfs/dbraw/zinc/44/43/14/344444314.db2.gz	AOKDSQOQRMFYKS-RNFRBKRXSA-N	0	0	124.187	0.898	10	30		ACEERN
CN[C@]1(C#N)CC[C@H]1C	221519628	344444348	/nfs/dbraw/zinc/44/43/48/344444348.db2.gz	AOKDSQOQRMFYKS-RQJHMYQMSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@H]1CCN(C[C@@H](N)C#N)C[C@@H]1C	221780663	344446068	/nfs/dbraw/zinc/44/60/68/344446068.db2.gz	XVIKBOFWPSTXBS-UTLUCORTSA-N	0	0	181.283	0.815	10	30		ACEERN
N#Cc1cccc(CNN)c1F	221908302	344447180	/nfs/dbraw/zinc/44/71/80/344447180.db2.gz	NQQPFXBLAHBVNF-UHFFFAOYSA-N	0	0	165.171	0.661	10	30		ACEERN
CC(C)[C@H](CCO)OS(C)(=O)=O	221959341	344447963	/nfs/dbraw/zinc/44/79/63/344447963.db2.gz	XJWUWZSUONCACL-ZETCQYMHSA-N	0	0	196.268	0.370	10	30		ACEERN
CC(C)[C@@H](CCO)OS(C)(=O)=O	221959287	344447976	/nfs/dbraw/zinc/44/79/76/344447976.db2.gz	XJWUWZSUONCACL-SSDOTTSWSA-N	0	0	196.268	0.370	10	30		ACEERN
CC(C)[C@H](O)C#CC(C)(C)O	222079428	344448347	/nfs/dbraw/zinc/44/83/47/344448347.db2.gz	QUUIEUHVHMNXRT-MRVPVSSYSA-N	0	0	156.225	0.778	10	30		ACEERN
N#CC1CN(c2nccc(N)n2)C1	222022605	344448505	/nfs/dbraw/zinc/44/85/05/344448505.db2.gz	JXYXQIFYEBWOJW-UHFFFAOYSA-N	0	0	175.195	0.019	10	30		ACEERN
OCC#Cc1cc(F)ccn1	222052986	344448508	/nfs/dbraw/zinc/44/85/08/344448508.db2.gz	IQRPZMZBNONRSX-UHFFFAOYSA-N	0	0	151.140	0.565	10	30		ACEERN
C[C@@H](C=O)Cc1cncn1C	222103592	344448914	/nfs/dbraw/zinc/44/89/14/344448914.db2.gz	DCLFGTIZPYTNLC-SSDOTTSWSA-N	0	0	152.197	0.798	10	30		ACEERN
C[C@H](C=O)Cc1cncn1C	222103529	344449363	/nfs/dbraw/zinc/44/93/63/344449363.db2.gz	DCLFGTIZPYTNLC-ZETCQYMHSA-N	0	0	152.197	0.798	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1C(=O)CNC1=O	222225588	344450140	/nfs/dbraw/zinc/45/01/40/344450140.db2.gz	OEXGJOISNWCXCQ-NKWVEPMBSA-N	0	0	193.206	0.230	10	30		ACEERN
N#C[C@H]1CCC[C@H]1N1C(=O)CNC1=O	222225647	344450153	/nfs/dbraw/zinc/45/01/53/344450153.db2.gz	OEXGJOISNWCXCQ-RNFRBKRXSA-N	0	0	193.206	0.230	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1N1C(=O)CNC1=O	222225529	344450201	/nfs/dbraw/zinc/45/02/01/344450201.db2.gz	OEXGJOISNWCXCQ-RQJHMYQMSA-N	0	0	193.206	0.230	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1C(=O)CNC1=O	222225476	344450368	/nfs/dbraw/zinc/45/03/68/344450368.db2.gz	OEXGJOISNWCXCQ-BQBZGAKWSA-N	0	0	193.206	0.230	10	30		ACEERN
O=C1C=C(F)C(F)=CC1=O	222239589	344450722	/nfs/dbraw/zinc/45/07/22/344450722.db2.gz	NOYNDMRIFXKYMF-UHFFFAOYSA-N	0	0	144.076	0.845	10	30		ACEERN
N/C(=N/O)c1cccc(CO)c1F	222276291	344451293	/nfs/dbraw/zinc/45/12/93/344451293.db2.gz	VZJCGEFOJQRTOZ-UHFFFAOYSA-N	0	0	184.170	0.413	10	30		ACEERN
C/N=C(\NN)c1sc(C)nc1C	222805836	344454292	/nfs/dbraw/zinc/45/42/92/344454292.db2.gz	BGMBAVXLLDBBPF-UHFFFAOYSA-N	0	0	184.268	0.600	10	30		ACEERN
N#Cc1cnc2ncnc(N)c2c1	222804143	344454491	/nfs/dbraw/zinc/45/44/91/344454491.db2.gz	OXSDRFRDHBCELF-UHFFFAOYSA-N	0	0	171.163	0.479	10	30		ACEERN
O=C1C=Cc2nocc2C1	222886434	344454866	/nfs/dbraw/zinc/45/48/66/344454866.db2.gz	JKBBKRWZHUCDNL-UHFFFAOYSA-N	0	0	135.122	0.813	10	30		ACEERN
NN=C1CCSCC1	222975066	344455505	/nfs/dbraw/zinc/45/55/05/344455505.db2.gz	VSNDQLOQMQNSOC-UHFFFAOYSA-N	0	0	130.216	0.828	10	30		ACEERN
Cc1nccnc1[C@@H]1CO1	223086600	344456521	/nfs/dbraw/zinc/45/65/21/344456521.db2.gz	ZIXAINRVELTEOJ-LURJTMIESA-N	0	0	136.154	0.856	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N1CCO[C@@H](C#N)C1	223145831	344457377	/nfs/dbraw/zinc/45/73/77/344457377.db2.gz	AFANAQHKYQMMAR-CIUDSAMLSA-N	0	0	194.234	0.393	10	30		ACEERN
C=C[C@H](C)N1CCO[C@@H](C#N)C1	223155634	344457490	/nfs/dbraw/zinc/45/74/90/344457490.db2.gz	YHUFMOMUUREMCG-IUCAKERBSA-N	0	0	166.224	0.785	10	30		ACEERN
C=C[C@@H](C)N1CCO[C@@H](C#N)C1	223155576	344457569	/nfs/dbraw/zinc/45/75/69/344457569.db2.gz	YHUFMOMUUREMCG-BDAKNGLRSA-N	0	0	166.224	0.785	10	30		ACEERN
C[C@H]1CN(C[C@@H]2CO2)[C@@H](C)CO1	223206449	344457917	/nfs/dbraw/zinc/45/79/17/344457917.db2.gz	YSRUIFVMPLUFPD-XHNCKOQMSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C[C@@H]1CO1	223206395	344457978	/nfs/dbraw/zinc/45/79/78/344457978.db2.gz	YSRUIFVMPLUFPD-DJLDLDEBSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@H](C=O)Cc1cn(C)cn1	223219525	344458032	/nfs/dbraw/zinc/45/80/32/344458032.db2.gz	NTNUODBGWROFJP-ZETCQYMHSA-N	0	0	152.197	0.798	10	30		ACEERN
CC(C)(O)C(C)(C)NCC#N	223239022	344458980	/nfs/dbraw/zinc/45/89/80/344458980.db2.gz	FNFQAKJOULGGHV-UHFFFAOYSA-N	0	0	156.229	0.649	10	30		ACEERN
C[C@@H](C=O)Cc1cn(C)cn1	223219577	344458984	/nfs/dbraw/zinc/45/89/84/344458984.db2.gz	NTNUODBGWROFJP-SSDOTTSWSA-N	0	0	152.197	0.798	10	30		ACEERN
CC(=O)NC1CCC(C=O)CC1	223372624	344460185	/nfs/dbraw/zinc/46/01/85/344460185.db2.gz	FNNFSEIAGOWZCW-UHFFFAOYSA-N	0	0	169.224	0.880	10	30		ACEERN
CCC(=O)/N=C(\C)N(C)C	223426995	344459939	/nfs/dbraw/zinc/45/99/39/344459939.db2.gz	UETLYSNTHUDISR-SOFGYWHQSA-N	0	0	142.202	0.903	10	30		ACEERN
COC(=O)[C@@H]1CCCN1[C@@H](C)C#N	223614308	344460996	/nfs/dbraw/zinc/46/09/96/344460996.db2.gz	XIYKHVHAVUPXTB-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
C=CN1CC=C(C(C)=O)C1=O	223685135	344461900	/nfs/dbraw/zinc/46/19/00/344461900.db2.gz	QPNBIUGBKFGACO-UHFFFAOYSA-N	0	0	151.165	0.488	10	30		ACEERN
C#Cc1cccnc1N1CC[NH2+]CC1	223746950	344462456	/nfs/dbraw/zinc/46/24/56/344462456.db2.gz	JMPKDWOUTVUQDI-UHFFFAOYSA-N	0	0	187.246	0.473	10	30		ACEERN
C#CCOC[C@@H]1COC(=O)O1	223764141	344463106	/nfs/dbraw/zinc/46/31/06/344463106.db2.gz	JLKHVLOUYLQYQK-ZCFIWIBFSA-N	0	0	156.137	0.172	10	30		ACEERN
C#CCOC[C@H]1COC(=O)O1	223764190	344463276	/nfs/dbraw/zinc/46/32/76/344463276.db2.gz	JLKHVLOUYLQYQK-LURJTMIESA-N	0	0	156.137	0.172	10	30		ACEERN
COC(=O)CCC#Cc1ncccn1	223760132	344463359	/nfs/dbraw/zinc/46/33/59/344463359.db2.gz	PMHFITDHZCDWDB-UHFFFAOYSA-N	0	0	190.202	0.781	10	30		ACEERN
CCCCON(OC(C)=O)C(N)=O	223825324	344463945	/nfs/dbraw/zinc/46/39/45/344463945.db2.gz	WXHUGGJPNPFTOI-UHFFFAOYSA-N	0	0	190.199	0.577	10	30		ACEERN
CCN(CC#N)C(=O)Cn1cccn1	223875761	344464109	/nfs/dbraw/zinc/46/41/09/344464109.db2.gz	CWUGOWSEANBDLK-UHFFFAOYSA-N	0	0	192.222	0.255	10	30		ACEERN
Cc1cnc(C(=O)N[C@H](C)C#N)cn1	223902819	344464326	/nfs/dbraw/zinc/46/43/26/344464326.db2.gz	DZDWMJUBQYKQOD-ZCFIWIBFSA-N	0	0	190.206	0.427	10	30		ACEERN
CCCOCC(=O)N(CC)CC#N	223875296	344464392	/nfs/dbraw/zinc/46/43/92/344464392.db2.gz	BJGASYBEDOHZCF-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
C=CCSCCNS(C)(=O)=O	223897387	344464484	/nfs/dbraw/zinc/46/44/84/344464484.db2.gz	COSQOWZONRHPFK-UHFFFAOYSA-N	0	0	195.309	0.455	10	30		ACEERN
CCC(O)=C(C#N)C(=O)OC	223979889	344464591	/nfs/dbraw/zinc/46/45/91/344464591.db2.gz	HYZFGBDPAKOEIJ-RXMQYKEDSA-N	0	0	155.153	0.278	10	30		ACEERN
CCC(O)=C(C#N)C(=O)OC	223979948	344464667	/nfs/dbraw/zinc/46/46/67/344464667.db2.gz	HYZFGBDPAKOEIJ-YFKPBYRVSA-N	0	0	155.153	0.278	10	30		ACEERN
C#CCNC(=O)C(C)(C)OC	224032663	344465186	/nfs/dbraw/zinc/46/51/86/344465186.db2.gz	OIIKCBSEWLOOJC-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
CCN(CC#N)C(=O)C(C)(C)OC	224025783	344465244	/nfs/dbraw/zinc/46/52/44/344465244.db2.gz	HOAHUHFVBXXOGM-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
C=CCNC(=O)C(C)(C)OC	224031066	344465307	/nfs/dbraw/zinc/46/53/07/344465307.db2.gz	SVKZZXIIIDPQML-UHFFFAOYSA-N	0	0	157.213	0.714	10	30		ACEERN
COC(C)(C)C(=O)NC(C)(C)C#N	224072424	344465611	/nfs/dbraw/zinc/46/56/11/344465611.db2.gz	OEFYWFJTLMQSJS-UHFFFAOYSA-N	0	0	184.239	0.830	10	30		ACEERN
COC(C)(C)C(=O)N[C@H](C)C#N	224048232	344465646	/nfs/dbraw/zinc/46/56/46/344465646.db2.gz	WAQAFEJWMAKUQH-ZCFIWIBFSA-N	0	0	170.212	0.440	10	30		ACEERN
COC(C)(C)C(=O)N(C)CC#N	224049582	344465727	/nfs/dbraw/zinc/46/57/27/344465727.db2.gz	OJQBJDXLORXDCV-UHFFFAOYSA-N	0	0	170.212	0.393	10	30		ACEERN
COC(C)(C)C(=O)N[C@H](C)CC#N	224048855	344465736	/nfs/dbraw/zinc/46/57/36/344465736.db2.gz	QYBCIVHBJMGEJF-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
C=CC[C@](C)(C#N)S(C)(=O)=O	224104062	344465818	/nfs/dbraw/zinc/46/58/18/344465818.db2.gz	ZRJCEXGWQPBRTD-SSDOTTSWSA-N	0	0	173.237	0.889	10	30		ACEERN
COC(C)(C)C(=O)N[C@@H](C)C#N	224048178	344465851	/nfs/dbraw/zinc/46/58/51/344465851.db2.gz	WAQAFEJWMAKUQH-LURJTMIESA-N	0	0	170.212	0.440	10	30		ACEERN
COC(C)(C)C(=O)NCC#N	224049663	344465870	/nfs/dbraw/zinc/46/58/70/344465870.db2.gz	AIQMWASFAGYHKC-UHFFFAOYSA-N	0	0	156.185	0.051	10	30		ACEERN
COC(C)(C)C(=O)N[C@@H](C)CC#N	224048793	344465906	/nfs/dbraw/zinc/46/59/06/344465906.db2.gz	QYBCIVHBJMGEJF-ZETCQYMHSA-N	0	0	184.239	0.830	10	30		ACEERN
C=CC[C@@](C)(C#N)S(C)(=O)=O	224104114	344465923	/nfs/dbraw/zinc/46/59/23/344465923.db2.gz	ZRJCEXGWQPBRTD-ZETCQYMHSA-N	0	0	173.237	0.889	10	30		ACEERN
COC(C)(C)C(=O)N(C)CCC#N	224046410	344465940	/nfs/dbraw/zinc/46/59/40/344465940.db2.gz	LBQUEHYHSJSYMD-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
CC(C)(C=O)N1CC2(COC2)C1	224138952	344466178	/nfs/dbraw/zinc/46/61/78/344466178.db2.gz	JXTOJBIJUZNCAO-UHFFFAOYSA-N	0	0	169.224	0.296	10	30		ACEERN
O=CCN1CCC(F)CC1	224119894	344466391	/nfs/dbraw/zinc/46/63/91/344466391.db2.gz	AZRVEKRRNRDCND-UHFFFAOYSA-N	0	0	145.177	0.619	10	30		ACEERN
CCN1CCN(C(C)(C)C=O)CC1	224129254	344466466	/nfs/dbraw/zinc/46/64/66/344466466.db2.gz	ZUIRZMOTUUHUDN-UHFFFAOYSA-N	0	0	184.283	0.601	10	30		ACEERN
N#CC1CCN(CC=O)CC1	224120189	344466554	/nfs/dbraw/zinc/46/65/54/344466554.db2.gz	MVHYVVKMLZWINA-UHFFFAOYSA-N	0	0	152.197	0.421	10	30		ACEERN
CC=CC(=O)CS(C)(=O)=O	224139854	344466631	/nfs/dbraw/zinc/46/66/31/344466631.db2.gz	OTDLXVSXBJEIIV-ONEGZZNKSA-N	0	0	162.210	0.176	10	30		ACEERN
C=C[C@H](CCCO)OCOC	224192842	344467003	/nfs/dbraw/zinc/46/70/03/344467003.db2.gz	ZQWBZQYAWIEBAW-MRVPVSSYSA-N	0	0	160.213	0.934	10	30		ACEERN
COc1ccc(C#N)cc1NN	224169966	344467041	/nfs/dbraw/zinc/46/70/41/344467041.db2.gz	GIBXTRGSDNQKFO-UHFFFAOYSA-N	0	0	163.180	0.852	10	30		ACEERN
CO[C@H](C)CNc1cnc(C#N)cn1	224220520	344467490	/nfs/dbraw/zinc/46/74/90/344467490.db2.gz	XYHDONXBKBVELW-SSDOTTSWSA-N	0	0	192.222	0.795	10	30		ACEERN
CO[C@@H](C)CNc1cnc(C#N)cn1	224220464	344467543	/nfs/dbraw/zinc/46/75/43/344467543.db2.gz	XYHDONXBKBVELW-ZETCQYMHSA-N	0	0	192.222	0.795	10	30		ACEERN
CO[C@H](C)CNC1=CC(=O)CC1	224339764	344467843	/nfs/dbraw/zinc/46/78/43/344467843.db2.gz	YVUXAJRVWDRUDZ-SSDOTTSWSA-N	0	0	169.224	0.858	10	30		ACEERN
CO[C@@H](C)CNC1=CC(=O)CC1	224339714	344467947	/nfs/dbraw/zinc/46/79/47/344467947.db2.gz	YVUXAJRVWDRUDZ-ZETCQYMHSA-N	0	0	169.224	0.858	10	30		ACEERN
Cc1nnc(CCC=O)s1	224451170	344469010	/nfs/dbraw/zinc/46/90/10/344469010.db2.gz	IJCVJJSHEYLLRY-UHFFFAOYSA-N	0	0	156.210	0.978	10	30		ACEERN
CCC[C@@H](O)C#CC(C)(C)O	224428347	344469270	/nfs/dbraw/zinc/46/92/70/344469270.db2.gz	XQYFBISMSFSZFB-MRVPVSSYSA-N	0	0	156.225	0.922	10	30		ACEERN
CCC[C@H](O)C#CC(C)(C)O	224428298	344469292	/nfs/dbraw/zinc/46/92/92/344469292.db2.gz	XQYFBISMSFSZFB-QMMMGPOBSA-N	0	0	156.225	0.922	10	30		ACEERN
CO[C@@H]1CCC[C@H]1NC(=O)[C@@H](C)C#N	224466771	344469636	/nfs/dbraw/zinc/46/96/36/344469636.db2.gz	HAWISSCBQNNZEG-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1NC(=O)[C@@H](C)C#N	224466715	344469748	/nfs/dbraw/zinc/46/97/48/344469748.db2.gz	HAWISSCBQNNZEG-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
C=C(C)C(=O)[C@H](O)CC	224590591	344470760	/nfs/dbraw/zinc/47/07/60/344470760.db2.gz	YOMTVEOMUYNRCV-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
C=C(C)C(=O)[C@@H](O)CC	224590541	344470800	/nfs/dbraw/zinc/47/08/00/344470800.db2.gz	YOMTVEOMUYNRCV-LURJTMIESA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@@H]1CCCN(C[C@@H](N)C#N)[C@@H]1C	224727044	344472537	/nfs/dbraw/zinc/47/25/37/344472537.db2.gz	NNAULWYBZBNWGX-BBBLOLIVSA-N	0	0	181.283	0.958	10	30		ACEERN
COc1cccnc1CC=O	224814590	344473435	/nfs/dbraw/zinc/47/34/35/344473435.db2.gz	ULWXJOFFCKAGGB-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
COC(=O)c1cc(CC#N)nn1C	225054396	344476185	/nfs/dbraw/zinc/47/61/85/344476185.db2.gz	CVWGYHZETIBDOQ-UHFFFAOYSA-N	0	0	179.179	0.273	10	30		ACEERN
C#CC1(CO)CCC1	225061399	344476445	/nfs/dbraw/zinc/47/64/45/344476445.db2.gz	RKUKUUQHJJUXJE-UHFFFAOYSA-N	0	0	110.156	0.782	10	30		ACEERN
Cc1cnc(C(=O)N(C)CC#N)cn1	225120899	344476922	/nfs/dbraw/zinc/47/69/22/344476922.db2.gz	HCUDYPIBEXTKAF-UHFFFAOYSA-N	0	0	190.206	0.381	10	30		ACEERN
O=C(S)C=Cc1c[nH]cn1	225239911	344478497	/nfs/dbraw/zinc/47/84/97/344478497.db2.gz	YJYULHLSTXZQEH-OWOJBTEDSA-N	0	0	154.194	0.879	10	30		ACEERN
C=C(C)C(=O)CN1CCOCC1	225231174	344478678	/nfs/dbraw/zinc/47/86/78/344478678.db2.gz	MLMLDJPOUDSLKZ-UHFFFAOYSA-N	0	0	169.224	0.464	10	30		ACEERN
O=CCCC1C=CC(=O)O1	225243958	344478942	/nfs/dbraw/zinc/47/89/42/344478942.db2.gz	IXFXGYOMHJWFBC-LURJTMIESA-N	0	0	140.138	0.447	10	30		ACEERN
C/[N+]([O-])=C\C1C(=O)CC(C)(C)CC1=O	225279144	344479629	/nfs/dbraw/zinc/47/96/29/344479629.db2.gz	YSPRLIHCXBVUJP-IZZDOVSWSA-N	0	0	198.242	0.663	10	30		ACEERN
CC1(C)N=C(/C=N/O)C=[N+]1[O-]	225407439	344480908	/nfs/dbraw/zinc/48/09/08/344480908.db2.gz	HOUCTXACSOZRFM-XVNBXDOJSA-O	0	0	156.165	0.110	10	30		ACEERN
C/[N+]([O-])=C1\Cc2ccccc2C1=O	225404026	344481170	/nfs/dbraw/zinc/48/11/70/344481170.db2.gz	UOMZFOXIXRAXKW-LUAWRHEFSA-N	0	0	176.195	0.898	10	30		ACEERN
N/C(Cn1cccc1)=N/O	225460098	344481668	/nfs/dbraw/zinc/48/16/68/344481668.db2.gz	XLLDIQAMCVTJLQ-UHFFFAOYSA-N	0	0	139.158	0.235	10	30		ACEERN
C/C=C/C(=O)CN(C)C	225514274	344482631	/nfs/dbraw/zinc/48/26/31/344482631.db2.gz	QQIHGWIEZUUBBA-SNAWJCMRSA-N	0	0	127.187	0.693	10	30		ACEERN
O=C[C@@H](O)C(F)(F)Br	225654916	344483758	/nfs/dbraw/zinc/48/37/58/344483758.db2.gz	WMCLQCZAAYZOHW-UWTATZPHSA-N	0	0	188.955	0.534	10	30		ACEERN
C=CCNc1nccnc1N	225628963	344483842	/nfs/dbraw/zinc/48/38/42/344483842.db2.gz	FZKKNODVNKBKEQ-UHFFFAOYSA-N	0	0	150.185	0.657	10	30		ACEERN
O=C[C@H](O)C(F)(F)Br	225654941	344483970	/nfs/dbraw/zinc/48/39/70/344483970.db2.gz	WMCLQCZAAYZOHW-REOHCLBHSA-N	0	0	188.955	0.534	10	30		ACEERN
C/C=C/[C@](C)(O)C=O	225737300	344485082	/nfs/dbraw/zinc/48/50/82/344485082.db2.gz	YMYLHZOFZURXAQ-YUDCMIJISA-N	0	0	114.144	0.512	10	30		ACEERN
C/C=C/[C@@](C)(O)C=O	225737354	344485344	/nfs/dbraw/zinc/48/53/44/344485344.db2.gz	YMYLHZOFZURXAQ-FCJGRKLLSA-N	0	0	114.144	0.512	10	30		ACEERN
COC(C)(C)C(=O)NC[C@@H](C)C#N	225759504	344486346	/nfs/dbraw/zinc/48/63/46/344486346.db2.gz	FCLWRBLFQVCVSE-ZETCQYMHSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@H]1C[C@H](C)CCN1C[C@@H](N)C#N	225765605	344486526	/nfs/dbraw/zinc/48/65/26/344486526.db2.gz	XFVKWAGIHQBBSB-UTLUCORTSA-N	0	0	181.283	0.958	10	30		ACEERN
COC(C)(C)C(=O)NC[C@H](C)C#N	225759516	344486534	/nfs/dbraw/zinc/48/65/34/344486534.db2.gz	FCLWRBLFQVCVSE-SSDOTTSWSA-N	0	0	184.239	0.687	10	30		ACEERN
N#CCNc1ccc([N+](=O)[O-])cn1	225775539	344486765	/nfs/dbraw/zinc/48/67/65/344486765.db2.gz	WKORKLANUKPBRC-UHFFFAOYSA-N	0	0	178.151	0.925	10	30		ACEERN
C[C@H]1CCO[C@@H]1C(=O)N[C@H](C)C#N	225790101	344486755	/nfs/dbraw/zinc/48/67/55/344486755.db2.gz	LIIVRAOJUIZFPY-RNJXMRFFSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)N[C@H](C)C#N	225790073	344486784	/nfs/dbraw/zinc/48/67/84/344486784.db2.gz	LIIVRAOJUIZFPY-XLPZGREQSA-N	0	0	182.223	0.440	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H]1OCC[C@@H]1C	225791606	344486995	/nfs/dbraw/zinc/48/69/95/344486995.db2.gz	DHRUHDWBOUTBCZ-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C	225791567	344486998	/nfs/dbraw/zinc/48/69/98/344486998.db2.gz	DHRUHDWBOUTBCZ-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1OCC[C@@H]1C	225791550	344487137	/nfs/dbraw/zinc/48/71/37/344487137.db2.gz	DHRUHDWBOUTBCZ-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1OCC[C@@H]1C	225820013	344488053	/nfs/dbraw/zinc/48/80/53/344488053.db2.gz	DVXISWOZCSUSPS-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1OCC[C@@H]1C	225820048	344488171	/nfs/dbraw/zinc/48/81/71/344488171.db2.gz	DVXISWOZCSUSPS-VGMNWLOBSA-N	0	0	196.250	0.687	10	30		ACEERN
Cc1cnc(C#N)c(-n2nccn2)c1	225898159	344489446	/nfs/dbraw/zinc/48/94/46/344489446.db2.gz	UUNPLYSXTBHUFL-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C#CC(=O)NC(C)(C)C(C)(C)O	225915630	344489578	/nfs/dbraw/zinc/48/95/78/344489578.db2.gz	BNDOXFHNWJWRDB-UHFFFAOYSA-N	0	0	169.224	0.285	10	30		ACEERN
O=CCCC/C=C/CO	225959055	344489962	/nfs/dbraw/zinc/48/99/62/344489962.db2.gz	PNALBSQZPQZODF-DUXPYHPUSA-N	0	0	128.171	0.904	10	30		ACEERN
N#C[C@]1(N)COCc2ccccc21	226013425	344490269	/nfs/dbraw/zinc/49/02/69/344490269.db2.gz	LHMDSUDTSUEUIY-JTQLQIEISA-N	0	0	174.203	0.894	10	30		ACEERN
N#C[C@@]1(N)COCc2ccccc21	226013413	344490548	/nfs/dbraw/zinc/49/05/48/344490548.db2.gz	LHMDSUDTSUEUIY-SNVBAGLBSA-N	0	0	174.203	0.894	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CNC1=O	226052759	344491212	/nfs/dbraw/zinc/49/12/12/344491212.db2.gz	FWBFAOAJUUJDFB-RXMQYKEDSA-N	0	0	154.169	0.113	10	30		ACEERN
C#CCCC(=O)[C@H]1CN(C)CCN1C	226058643	344491243	/nfs/dbraw/zinc/49/12/43/344491243.db2.gz	MSCRGNTXHYBWEM-SNVBAGLBSA-N	0	0	194.278	0.215	10	30		ACEERN
C=C[C@H](C)N1C(=O)CNC1=O	226052771	344491586	/nfs/dbraw/zinc/49/15/86/344491586.db2.gz	FWBFAOAJUUJDFB-YFKPBYRVSA-N	0	0	154.169	0.113	10	30		ACEERN
C=CCC(=O)[C@H]1CN(C)CCN1C	226061314	344491854	/nfs/dbraw/zinc/49/18/54/344491854.db2.gz	JPGGPQRARVCUAY-SECBINFHSA-N	0	0	182.267	0.377	10	30		ACEERN
C#CC[C@H](O)[C@H](O)C(C)C	226064074	344491924	/nfs/dbraw/zinc/49/19/24/344491924.db2.gz	CXSHZLHDJWVQSG-JGVFFNPUSA-N	0	0	142.198	0.388	10	30		ACEERN
C#CC[C@H](O)[C@@H](O)C(C)C	226064069	344492077	/nfs/dbraw/zinc/49/20/77/344492077.db2.gz	CXSHZLHDJWVQSG-YUMQZZPRSA-N	0	0	142.198	0.388	10	30		ACEERN
C#CC[C@@H](O)[C@@H](O)C(C)C	226064055	344492099	/nfs/dbraw/zinc/49/20/99/344492099.db2.gz	CXSHZLHDJWVQSG-SFYZADRCSA-N	0	0	142.198	0.388	10	30		ACEERN
C[C@H](C#N)CN1CCO[C@@H](C#N)C1	226157424	344493035	/nfs/dbraw/zinc/49/30/35/344493035.db2.gz	WKUPHDMPXFBBKL-BDAKNGLRSA-N	0	0	179.223	0.370	10	30		ACEERN
CC(=O)[C@H](C)N1CCO[C@@H](C#N)C1	226165037	344493077	/nfs/dbraw/zinc/49/30/77/344493077.db2.gz	HFPLHNIZDFWPKT-CBAPKCEASA-N	0	0	182.223	0.188	10	30		ACEERN
CC[C@H](CC#N)N1CCO[C@@H](C#N)C1	226157983	344493142	/nfs/dbraw/zinc/49/31/42/344493142.db2.gz	YKWRURGDIBTGKN-ZJUUUORDSA-N	0	0	193.250	0.903	10	30		ACEERN
CC[C@@H](CC#N)N1CCO[C@@H](C#N)C1	226157974	344493217	/nfs/dbraw/zinc/49/32/17/344493217.db2.gz	YKWRURGDIBTGKN-UWVGGRQHSA-N	0	0	193.250	0.903	10	30		ACEERN
CC(=O)[C@@H](C)N1CCO[C@@H](C#N)C1	226165027	344493254	/nfs/dbraw/zinc/49/32/54/344493254.db2.gz	HFPLHNIZDFWPKT-APPZFPTMSA-N	0	0	182.223	0.188	10	30		ACEERN
CN(CC#N)CCc1cnn(C)c1	226151879	344493286	/nfs/dbraw/zinc/49/32/86/344493286.db2.gz	ICTLCDJBKGWBPV-UHFFFAOYSA-N	0	0	178.239	0.418	10	30		ACEERN
N#C[C@H]1CN([C@@H]2CCC(=O)C2)CCO1	226164480	344493327	/nfs/dbraw/zinc/49/33/27/344493327.db2.gz	OOSYCPQOVVTSJW-SCZZXKLOSA-N	0	0	194.234	0.332	10	30		ACEERN
CC(C)C[C@@H]1CNC[C@@H](C#N)O1	226184914	344493778	/nfs/dbraw/zinc/49/37/78/344493778.db2.gz	ZLZUKFQENGIULP-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
N#CC1(OCCO)CCC1	226178725	344493863	/nfs/dbraw/zinc/49/38/63/344493863.db2.gz	LVEPXZSNXJPQMD-UHFFFAOYSA-N	0	0	141.170	0.442	10	30		ACEERN
CC(C)C[C@@H]1CNC[C@H](C#N)O1	226184928	344494237	/nfs/dbraw/zinc/49/42/37/344494237.db2.gz	ZLZUKFQENGIULP-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
Cc1cccc(C#N)c1S(N)(=O)=O	226191920	344494249	/nfs/dbraw/zinc/49/42/49/344494249.db2.gz	GQNMRNIMHAQYFQ-UHFFFAOYSA-N	0	0	196.231	0.514	10	30		ACEERN
CC(C)C[C@H]1CNC[C@@H](C#N)O1	226184924	344494279	/nfs/dbraw/zinc/49/42/79/344494279.db2.gz	ZLZUKFQENGIULP-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)C[C@H]1CNC[C@H](C#N)O1	226184939	344494283	/nfs/dbraw/zinc/49/42/83/344494283.db2.gz	ZLZUKFQENGIULP-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
Cc1ccc(S(N)(=O)=O)c(C#N)c1	226190830	344494290	/nfs/dbraw/zinc/49/42/90/344494290.db2.gz	LJNNTADVQHKQGU-UHFFFAOYSA-N	0	0	196.231	0.514	10	30		ACEERN
CC(C)(C)OC(=O)NCC[C@H](N)C#N	226214565	344494995	/nfs/dbraw/zinc/49/49/95/344494995.db2.gz	CMQWRVMWDQVPHB-ZETCQYMHSA-N	0	0	199.254	0.752	10	30		ACEERN
CC(C)(C)OC(=O)NCC[C@@H](N)C#N	226214556	344495110	/nfs/dbraw/zinc/49/51/10/344495110.db2.gz	CMQWRVMWDQVPHB-SSDOTTSWSA-N	0	0	199.254	0.752	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccc(=O)[nH]c1	226230832	344495446	/nfs/dbraw/zinc/49/54/46/344495446.db2.gz	UEZWZBWAGMAKHR-ZCFIWIBFSA-N	0	0	191.190	0.017	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccnc(F)c1	226230315	344495540	/nfs/dbraw/zinc/49/55/40/344495540.db2.gz	IWJCHTWMSMLWRO-ZCFIWIBFSA-N	0	0	193.181	0.863	10	30		ACEERN
CCCOCC(=O)N(CC#N)CC#N	226230996	344495590	/nfs/dbraw/zinc/49/55/90/344495590.db2.gz	AANMLRUWPHQEIT-UHFFFAOYSA-N	0	0	195.222	0.289	10	30		ACEERN
CCCOCC(=O)N[C@H](C)C#N	226230246	344495627	/nfs/dbraw/zinc/49/56/27/344495627.db2.gz	LTGFGJUEOWLJTM-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
N#C[C@H]1CN([C@@H]2CCC[C@H]2O)CCO1	226288854	344498141	/nfs/dbraw/zinc/49/81/41/344498141.db2.gz	SJJHKWYVLBRLPC-IVZWLZJFSA-N	0	0	196.250	0.124	10	30		ACEERN
Cc1ccnc(NCC#N)n1	226349864	344500448	/nfs/dbraw/zinc/50/04/48/344500448.db2.gz	GTISPBPJGRPLIK-UHFFFAOYSA-N	0	0	148.169	0.721	10	30		ACEERN
C[C@H](C#N)[C@]1(O)CCO[C@@H]1C	226426868	344502690	/nfs/dbraw/zinc/50/26/90/344502690.db2.gz	WBEVFOLOBCJSQF-BWZBUEFSSA-N	0	0	155.197	0.686	10	30		ACEERN
C=C(C)CC(=O)[C@@H]1COCCN1	226432331	344502814	/nfs/dbraw/zinc/50/28/14/344502814.db2.gz	OLMBHCYHNMXTSB-QMMMGPOBSA-N	0	0	169.224	0.510	10	30		ACEERN
C[C@H](C#N)[C@@]1(O)CCO[C@@H]1C	226426864	344502820	/nfs/dbraw/zinc/50/28/20/344502820.db2.gz	WBEVFOLOBCJSQF-PRJMDXOYSA-N	0	0	155.197	0.686	10	30		ACEERN
C=C(C)CC(=O)[C@H]1COCCN1	226432334	344502876	/nfs/dbraw/zinc/50/28/76/344502876.db2.gz	OLMBHCYHNMXTSB-MRVPVSSYSA-N	0	0	169.224	0.510	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCO[C@@H]1C	226448437	344503208	/nfs/dbraw/zinc/50/32/08/344503208.db2.gz	YHHHFTGUZRTRLC-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCO[C@@H]1C	226438103	344503365	/nfs/dbraw/zinc/50/33/65/344503365.db2.gz	FRGIHDDJAPSYGU-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCO[C@@H]1C	226438099	344503394	/nfs/dbraw/zinc/50/33/94/344503394.db2.gz	FRGIHDDJAPSYGU-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H](O)[C@H]1CCN([C@@H](C)C#N)C1	226450007	344503741	/nfs/dbraw/zinc/50/37/41/344503741.db2.gz	SDBZFOMWHSSTPP-CIUDSAMLSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@H](O)[C@@H]1CCN([C@@H](C)C#N)C1	226449999	344503763	/nfs/dbraw/zinc/50/37/63/344503763.db2.gz	SDBZFOMWHSSTPP-XHNCKOQMSA-N	0	0	168.240	0.601	10	30		ACEERN
CC[C@H](C#N)N1CC[C@@H]([C@@H](C)O)C1	226449759	344503770	/nfs/dbraw/zinc/50/37/70/344503770.db2.gz	RGCLHSNSBHMGFU-OPRDCNLKSA-N	0	0	182.267	0.991	10	30		ACEERN
CN(C)c1noc(CSCC#N)n1	226450322	344503872	/nfs/dbraw/zinc/50/38/72/344503872.db2.gz	ANSXLXRYFPEVDG-UHFFFAOYSA-N	0	0	198.251	0.892	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCO[C@@H]1C	226512443	344505094	/nfs/dbraw/zinc/50/50/94/344505094.db2.gz	YIZLZWLTDWBQAO-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCO[C@@H]1C	226512450	344505145	/nfs/dbraw/zinc/50/51/45/344505145.db2.gz	YIZLZWLTDWBQAO-PRJMDXOYSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(C)C[C@@](C)(N)C#N	226579543	344506766	/nfs/dbraw/zinc/50/67/66/344506766.db2.gz	FXCBEPKPJWBKSK-GUBZILKMSA-N	0	0	197.282	0.337	10	30		ACEERN
C#CCCNc1nccnc1N	226640981	344509073	/nfs/dbraw/zinc/50/90/73/344509073.db2.gz	WGUCKQVSADINML-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
Cc1nn(C)cc1C(=O)N[C@H](C)C#N	226638963	344509258	/nfs/dbraw/zinc/50/92/58/344509258.db2.gz	AESDAWWTMNBMPY-ZCFIWIBFSA-N	0	0	192.222	0.370	10	30		ACEERN
C=C(C[N@H+]1C[C@H](C)OC[C@@H]1C)C(=O)[O-]	226662806	344509702	/nfs/dbraw/zinc/50/97/02/344509702.db2.gz	ROQNXOCMZMGLEJ-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
C=C(C[N@H+]1C[C@@H](C)OC[C@@H]1C)C(=O)[O-]	226662798	344509741	/nfs/dbraw/zinc/50/97/41/344509741.db2.gz	ROQNXOCMZMGLEJ-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
C[C@H]1CCO[C@H]1C(=O)N(C)[C@H](C)C#N	226715291	344510874	/nfs/dbraw/zinc/51/08/74/344510874.db2.gz	YLVSSBGFEBRNNB-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
Cc1c(CN[C@H](C)C#N)cnn1C	226743073	344511790	/nfs/dbraw/zinc/51/17/90/344511790.db2.gz	ZQVMBMUDHUWYMK-SSDOTTSWSA-N	0	0	178.239	0.730	10	30		ACEERN
Cc1c(CN[C@@H](C)C#N)cnn1C	226743065	344511846	/nfs/dbraw/zinc/51/18/46/344511846.db2.gz	ZQVMBMUDHUWYMK-ZETCQYMHSA-N	0	0	178.239	0.730	10	30		ACEERN
N#Cc1ncn(-c2ncc(N)s2)n1	226754463	344512662	/nfs/dbraw/zinc/51/26/62/344512662.db2.gz	IYJMXFGYAGQGEX-UHFFFAOYSA-N	0	0	192.207	0.178	10	30		ACEERN
CC#CCC(=O)C1([NH3+])CCOCC1	226812509	344514295	/nfs/dbraw/zinc/51/42/95/344514295.db2.gz	MXKOMBKIHBZMFC-UHFFFAOYSA-N	0	0	181.235	0.477	10	30		ACEERN
C#CCC(=O)C1([NH3+])CCOCC1	226812201	344514428	/nfs/dbraw/zinc/51/44/28/344514428.db2.gz	NULWXUSNGUQBFB-UHFFFAOYSA-N	0	0	167.208	0.087	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1ccncc1F	226828120	344514721	/nfs/dbraw/zinc/51/47/21/344514721.db2.gz	DJKNNRZSZGAYMZ-SECBINFHSA-N	0	0	192.193	0.754	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cnccc1C	226829861	344514729	/nfs/dbraw/zinc/51/47/29/344514729.db2.gz	QXKFGFKGWLJSIS-JTQLQIEISA-N	0	0	188.230	0.923	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cnccc1C	226829854	344514740	/nfs/dbraw/zinc/51/47/40/344514740.db2.gz	QXKFGFKGWLJSIS-SNVBAGLBSA-N	0	0	188.230	0.923	10	30		ACEERN
C#CCC(=O)c1ccc(N)cn1	226816120	344514806	/nfs/dbraw/zinc/51/48/06/344514806.db2.gz	UYJXCCNLABCWMP-UHFFFAOYSA-N	0	0	160.176	0.870	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cnccc1N	226826322	344514822	/nfs/dbraw/zinc/51/48/22/344514822.db2.gz	WLGPCVYEVUHSGW-VIFPVBQESA-N	0	0	189.218	0.197	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cccnc1N	226830179	344514831	/nfs/dbraw/zinc/51/48/31/344514831.db2.gz	JJTRJZPUSNPPOV-MRVPVSSYSA-N	0	0	189.218	0.197	10	30		ACEERN
C#CC[C@H](N)C(=O)c1ccncc1F	226828130	344514867	/nfs/dbraw/zinc/51/48/67/344514867.db2.gz	DJKNNRZSZGAYMZ-VIFPVBQESA-N	0	0	192.193	0.754	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cncnc1	226827211	344514923	/nfs/dbraw/zinc/51/49/23/344514923.db2.gz	LINOWMYPMZMSHJ-MRVPVSSYSA-N	0	0	175.191	0.010	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cccnc1N	226830185	344514964	/nfs/dbraw/zinc/51/49/64/344514964.db2.gz	JJTRJZPUSNPPOV-QMMMGPOBSA-N	0	0	189.218	0.197	10	30		ACEERN
CC#CCC(=O)[C@@H](N)c1cnn(C)c1	226814340	344515005	/nfs/dbraw/zinc/51/50/05/344515005.db2.gz	JFEAZALHASNINR-JTQLQIEISA-N	0	0	191.234	0.402	10	30		ACEERN
CC#CCC(=O)[C@H](N)c1cnn(C)c1	226814348	344515099	/nfs/dbraw/zinc/51/50/99/344515099.db2.gz	JFEAZALHASNINR-SNVBAGLBSA-N	0	0	191.234	0.402	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cnccc1N	226826312	344515111	/nfs/dbraw/zinc/51/51/11/344515111.db2.gz	WLGPCVYEVUHSGW-SECBINFHSA-N	0	0	189.218	0.197	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cncnc1	226827215	344515133	/nfs/dbraw/zinc/51/51/33/344515133.db2.gz	LINOWMYPMZMSHJ-QMMMGPOBSA-N	0	0	175.191	0.010	10	30		ACEERN
C[C@H]1CC[C@@H](C(N)=O)CN1[C@H](C)C#N	226905076	344516957	/nfs/dbraw/zinc/51/69/57/344516957.db2.gz	PQQTXKSXFVAWAE-DJLDLDEBSA-N	0	0	195.266	0.484	10	30		ACEERN
C#CCN1CCO[C@H]2CCC[C@H]21	226925445	344517411	/nfs/dbraw/zinc/51/74/11/344517411.db2.gz	RHVOBUFIJJQLIT-ZJUUUORDSA-N	0	0	165.236	0.873	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCC[C@@H]1C	226959218	344517846	/nfs/dbraw/zinc/51/78/46/344517846.db2.gz	ZEGQCLFTVNDYKF-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCC[C@@H]1C	226959209	344517949	/nfs/dbraw/zinc/51/79/49/344517949.db2.gz	ZEGQCLFTVNDYKF-YIZRAAEISA-N	0	0	152.241	0.888	10	30		ACEERN
C#CCNc1ncnc(C)c1F	226998437	344518968	/nfs/dbraw/zinc/51/89/68/344518968.db2.gz	LBUNFHDXWMUZAG-UHFFFAOYSA-N	0	0	165.171	0.969	10	30		ACEERN
C#CC[C@H](O)[C@H]1CC[C@@H](C)O1	227068715	344520893	/nfs/dbraw/zinc/52/08/93/344520893.db2.gz	CDNCAUZTIKWRNS-HRDYMLBCSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CC[C@@H](C)O1	227068708	344521011	/nfs/dbraw/zinc/52/10/11/344521011.db2.gz	CDNCAUZTIKWRNS-VGMNWLOBSA-N	0	0	154.209	0.938	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H](N)C#N)O1	227078036	344521277	/nfs/dbraw/zinc/52/12/77/344521277.db2.gz	NTBCYDYQYGRRHA-VQVTYTSYSA-N	0	0	140.186	0.405	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H](N)C#N)O1	227078057	344521773	/nfs/dbraw/zinc/52/17/73/344521773.db2.gz	NTBCYDYQYGRRHA-DSYKOEDSSA-N	0	0	140.186	0.405	10	30		ACEERN
CC#CC[N@@H+]1CC[C@@H](C)[C@@H]1C(=O)[O-]	227137398	344523205	/nfs/dbraw/zinc/52/32/05/344523205.db2.gz	ZLXPXCANNXHGPY-RKDXNWHRSA-N	0	0	181.235	0.805	10	30		ACEERN
CC#CC[N@@H+]1CC[C@H](C)[C@@H]1C(=O)[O-]	227137404	344523290	/nfs/dbraw/zinc/52/32/90/344523290.db2.gz	ZLXPXCANNXHGPY-DTWKUNHWSA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C)[C@@H]1C(=O)[O-]	227132751	344523356	/nfs/dbraw/zinc/52/33/56/344523356.db2.gz	BHJHPEFSNMGKNL-JGVFFNPUSA-N	0	0	167.208	0.415	10	30		ACEERN
C#CC[N@H+]1CC[C@@H](C)[C@@H]1C(=O)[O-]	227132745	344523385	/nfs/dbraw/zinc/52/33/85/344523385.db2.gz	BHJHPEFSNMGKNL-HTQZYQBOSA-N	0	0	167.208	0.415	10	30		ACEERN
CC1(C#N)CCN(C(N)=O)CC1	227198170	344524920	/nfs/dbraw/zinc/52/49/20/344524920.db2.gz	IZCTXYNCFMEQIO-UHFFFAOYSA-N	0	0	167.212	0.691	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](C=O)C1	227219309	344525430	/nfs/dbraw/zinc/52/54/30/344525430.db2.gz	VBZWEMIWPSHKPM-RKDXNWHRSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cn(C)cn1	227213613	344525618	/nfs/dbraw/zinc/52/56/18/344525618.db2.gz	IWLWYLVEUDUEFV-ZCFIWIBFSA-N	0	0	178.195	0.062	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](C=O)C1	227219299	344525675	/nfs/dbraw/zinc/52/56/75/344525675.db2.gz	VBZWEMIWPSHKPM-DTWKUNHWSA-N	0	0	166.224	0.809	10	30		ACEERN
N#C[C@H]1CCCN1[C@H]1CCOC1=O	227249115	344526874	/nfs/dbraw/zinc/52/68/74/344526874.db2.gz	KLGIATODUSUQDC-SFYZADRCSA-N	0	0	180.207	0.290	10	30		ACEERN
CCN(C)c1n[nH]c(N)c1C#N	227318499	344528173	/nfs/dbraw/zinc/52/81/73/344528173.db2.gz	WVTAYRKQZZJKFL-UHFFFAOYSA-N	0	0	165.200	0.320	10	30		ACEERN
CC(C)Nc1n[nH]c(N)c1C#N	227318323	344528221	/nfs/dbraw/zinc/52/82/21/344528221.db2.gz	CQVHRGVUZDNGBC-UHFFFAOYSA-N	0	0	165.200	0.684	10	30		ACEERN
CC(C)Nc1nn(C)c(N)c1C#N	227316130	344528230	/nfs/dbraw/zinc/52/82/30/344528230.db2.gz	VJKIRJSDIHDFLM-UHFFFAOYSA-N	0	0	179.227	0.694	10	30		ACEERN
Cn1nc(NC2CCC2)c(C#N)c1N	227316406	344528258	/nfs/dbraw/zinc/52/82/58/344528258.db2.gz	FAVQBQCYEXGZJG-UHFFFAOYSA-N	0	0	191.238	0.838	10	30		ACEERN
N#Cc1c(NCC2CC2)n[nH]c1N	227318388	344528468	/nfs/dbraw/zinc/52/84/68/344528468.db2.gz	CYLOIBWLFQURLE-UHFFFAOYSA-N	0	0	177.211	0.685	10	30		ACEERN
CCCNc1n[nH]c(N)c1C#N	227318558	344528474	/nfs/dbraw/zinc/52/84/74/344528474.db2.gz	YYBXVGXMIDSMMA-UHFFFAOYSA-N	0	0	165.200	0.685	10	30		ACEERN
N#Cc1c(NC2CCC2)n[nH]c1N	227318546	344528500	/nfs/dbraw/zinc/52/85/00/344528500.db2.gz	PNVDLWNJXIUZKX-UHFFFAOYSA-N	0	0	177.211	0.828	10	30		ACEERN
CCN(C)c1noc(N)c1C#N	227320377	344528677	/nfs/dbraw/zinc/52/86/77/344528677.db2.gz	VFHCYACBOJPOGF-UHFFFAOYSA-N	0	0	166.184	0.585	10	30		ACEERN
N#Cc1c(N2CCCC2)noc1N	227320281	344528781	/nfs/dbraw/zinc/52/87/81/344528781.db2.gz	VYBHVJPWBMIIQJ-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
CC(C)Nc1noc(N)c1C#N	227320130	344528798	/nfs/dbraw/zinc/52/87/98/344528798.db2.gz	LNVRYMJEUGUTKM-UHFFFAOYSA-N	0	0	166.184	0.949	10	30		ACEERN
CCCNc1noc(N)c1C#N	227320416	344528801	/nfs/dbraw/zinc/52/88/01/344528801.db2.gz	YGWZYSYGGLGTCF-UHFFFAOYSA-N	0	0	166.184	0.950	10	30		ACEERN
N#Cc1c(NC2CC2)noc1N	227320438	344528822	/nfs/dbraw/zinc/52/88/22/344528822.db2.gz	YMMQTUZGJIMANM-UHFFFAOYSA-N	0	0	164.168	0.703	10	30		ACEERN
CCNc1noc(N)c1C#N	227320317	344528863	/nfs/dbraw/zinc/52/88/63/344528863.db2.gz	ISGBXDBZNYKJNA-UHFFFAOYSA-N	0	0	152.157	0.560	10	30		ACEERN
CCCn1nc(NC)c(C#N)c1N	227323174	344528980	/nfs/dbraw/zinc/52/89/80/344528980.db2.gz	GZZVULGMGZGEHL-UHFFFAOYSA-N	0	0	179.227	0.789	10	30		ACEERN
C[C@@H](C(N)=O)N1CCC(C)(C#N)CC1	227352424	344529688	/nfs/dbraw/zinc/52/96/88/344529688.db2.gz	VEQHMRRUWIVICO-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
CC1(C#N)CCN(CC(N)=O)CC1	227353857	344529732	/nfs/dbraw/zinc/52/97/32/344529732.db2.gz	GNYCFCYUJPFRRQ-UHFFFAOYSA-N	0	0	181.239	0.097	10	30		ACEERN
C[C@H](C(N)=O)N1CCC(C)(C#N)CC1	227352431	344529749	/nfs/dbraw/zinc/52/97/49/344529749.db2.gz	VEQHMRRUWIVICO-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
C#CCNc1cn(C)nc1C	227466509	344530884	/nfs/dbraw/zinc/53/08/84/344530884.db2.gz	OMBNGFQPDCBKSA-UHFFFAOYSA-N	0	0	149.197	0.774	10	30		ACEERN
C=C=CC(=O)c1cn(C)nc1C	227441573	344531042	/nfs/dbraw/zinc/53/10/42/344531042.db2.gz	SDGNYUPMKVQPCD-UHFFFAOYSA-N	0	0	162.192	0.935	10	30		ACEERN
C#CC(=O)c1cn(C)nc1C	227443573	344531145	/nfs/dbraw/zinc/53/11/45/344531145.db2.gz	ZDQJBMXITOHZIJ-UHFFFAOYSA-N	0	0	148.165	0.544	10	30		ACEERN
C[C@H](O)[C@H](C)N(C)[C@@H](C)C#N	227478319	344531424	/nfs/dbraw/zinc/53/14/24/344531424.db2.gz	GOKQYRQOXUYQKV-FXQIFTODSA-N	0	0	156.229	0.600	10	30		ACEERN
C=C[C@@H](NN)c1cn(C)nc1C	227482105	344531484	/nfs/dbraw/zinc/53/14/84/344531484.db2.gz	MYUVJVZIVHNKDU-MRVPVSSYSA-N	0	0	166.228	0.419	10	30		ACEERN
C[C@H](O)[C@@H](C)N(C)[C@@H](C)C#N	227478311	344531488	/nfs/dbraw/zinc/53/14/88/344531488.db2.gz	GOKQYRQOXUYQKV-RNJXMRFFSA-N	0	0	156.229	0.600	10	30		ACEERN
C=C[C@H](NN)c1cn(C)nc1C	227482112	344531619	/nfs/dbraw/zinc/53/16/19/344531619.db2.gz	MYUVJVZIVHNKDU-QMMMGPOBSA-N	0	0	166.228	0.419	10	30		ACEERN
C#CC(=O)NCc1ccc(CO)cc1	227480769	344531674	/nfs/dbraw/zinc/53/16/74/344531674.db2.gz	HEIZJYINKVZJMJ-UHFFFAOYSA-N	0	0	189.214	0.428	10	30		ACEERN
Cc1nn(C)cc1NCC#N	227488875	344532017	/nfs/dbraw/zinc/53/20/17/344532017.db2.gz	NXABVTYTOQEJQI-UHFFFAOYSA-N	0	0	150.185	0.664	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CC[C@@H](O)C1	227535395	344533411	/nfs/dbraw/zinc/53/34/11/344533411.db2.gz	QHJSTEMDCPXRFX-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCC(=O)NC[C@@H]1CC[C@H](O)C1	227535402	344533431	/nfs/dbraw/zinc/53/34/31/344533431.db2.gz	QHJSTEMDCPXRFX-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CCCn1nc(N(C)C)c(C#N)c1N	227529139	344533581	/nfs/dbraw/zinc/53/35/81/344533581.db2.gz	GFGKDXDVVXETQG-UHFFFAOYSA-N	0	0	193.254	0.813	10	30		ACEERN
C#CCC(=O)NC[C@H]1CC[C@@H](O)C1	227535399	344533607	/nfs/dbraw/zinc/53/36/07/344533607.db2.gz	QHJSTEMDCPXRFX-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCC(=O)NC[C@H]1CC[C@H](O)C1	227535411	344533614	/nfs/dbraw/zinc/53/36/14/344533614.db2.gz	QHJSTEMDCPXRFX-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[N@H+]1CCC[C@@H]1C	227540957	344534006	/nfs/dbraw/zinc/53/40/06/344534006.db2.gz	JGYMVTKIVWUHNH-DTWKUNHWSA-N	0	0	181.235	0.947	10	30		ACEERN
Cc1cnc(C(N)=NN)c(C)c1	227569314	344535482	/nfs/dbraw/zinc/53/54/82/344535482.db2.gz	GUADJJQDHDPXPT-UHFFFAOYSA-N	0	0	164.212	0.277	10	30		ACEERN
C#CC(=O)c1cn(C)nc1CC	227565223	344535631	/nfs/dbraw/zinc/53/56/31/344535631.db2.gz	JFNZUWBIXOXYBI-UHFFFAOYSA-N	0	0	162.192	0.798	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC[C@@H](C#N)C1	227577358	344536033	/nfs/dbraw/zinc/53/60/33/344536033.db2.gz	KICIBQBSYXLPTL-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC[C@@H](C#N)C1	227577364	344536056	/nfs/dbraw/zinc/53/60/56/344536056.db2.gz	KICIBQBSYXLPTL-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C#CC(=O)NCC1CCC(O)CC1	227601326	344536472	/nfs/dbraw/zinc/53/64/72/344536472.db2.gz	FUBACLLRJVOFOJ-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NCC1CCC(O)CC1	227599392	344536573	/nfs/dbraw/zinc/53/65/73/344536573.db2.gz	BVIGTTULBCSHMY-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCNCc1noc(C)n1	227665469	344543185	/nfs/dbraw/zinc/54/31/85/344543185.db2.gz	AILYVNLHSUJCPI-UHFFFAOYSA-N	0	0	151.169	0.101	10	30		ACEERN
N#CCNC[C@@H]1CC[C@H](O)C1	227688680	344544599	/nfs/dbraw/zinc/54/45/99/344544599.db2.gz	UOIBZGYNJMAPLO-SFYZADRCSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCNC[C@H]1CC[C@H](O)C1	227688685	344544857	/nfs/dbraw/zinc/54/48/57/344544857.db2.gz	UOIBZGYNJMAPLO-YUMQZZPRSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCNC[C@H]1CC[C@@H](O)C1	227688675	344544705	/nfs/dbraw/zinc/54/47/05/344544705.db2.gz	UOIBZGYNJMAPLO-JGVFFNPUSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCNC[C@@H]1CC[C@@H](O)C1	227688670	344544925	/nfs/dbraw/zinc/54/49/25/344544925.db2.gz	UOIBZGYNJMAPLO-HTQZYQBOSA-N	0	0	154.213	0.261	10	30		ACEERN
CC(C)Cn1nc(N)c(C#N)c1N	227698492	344545280	/nfs/dbraw/zinc/54/52/80/344545280.db2.gz	ZWEPUQMTQQRBKO-UHFFFAOYSA-N	0	0	179.227	0.575	10	30		ACEERN
CC(C)CCn1nc(N)c(C#N)c1N	227705029	344545286	/nfs/dbraw/zinc/54/52/86/344545286.db2.gz	MUZHSWMNOVJOFT-UHFFFAOYSA-N	0	0	193.254	0.965	10	30		ACEERN
CC[C@@H](C)n1nc(N)c(C#N)c1N	227703889	344545601	/nfs/dbraw/zinc/54/56/01/344545601.db2.gz	ZWSHNVWKZYPIFS-RXMQYKEDSA-N	0	0	179.227	0.890	10	30		ACEERN
CC[C@H](C)n1nc(N)c(C#N)c1N	227703894	344545628	/nfs/dbraw/zinc/54/56/28/344545628.db2.gz	ZWSHNVWKZYPIFS-YFKPBYRVSA-N	0	0	179.227	0.890	10	30		ACEERN
C[C@H]1C[C@H]1CNC(=O)[C@H](C)C#N	227770353	344546487	/nfs/dbraw/zinc/54/64/87/344546487.db2.gz	GVFFUHUBTKXBLQ-RNJXMRFFSA-N	0	0	166.224	0.918	10	30		ACEERN
C[C@@H]1CC(OC[C@@H](N)C#N)C[C@@H](C)O1	227754546	344546615	/nfs/dbraw/zinc/54/66/15/344546615.db2.gz	OIEDCSVOVYNLTQ-HLTSFMKQSA-N	0	0	198.266	0.810	10	30		ACEERN
C[C@H]1C[C@@H]1CNC(=O)[C@H](C)C#N	227770360	344546665	/nfs/dbraw/zinc/54/66/65/344546665.db2.gz	GVFFUHUBTKXBLQ-XLPZGREQSA-N	0	0	166.224	0.918	10	30		ACEERN
C[C@@H]1C[C@@H]2O[C@@H]2[C@@H](C)O1	227789643	344547611	/nfs/dbraw/zinc/54/76/11/344547611.db2.gz	WXNUBYYKKXVFHT-MVIOUDGNSA-N	0	0	128.171	0.951	10	30		ACEERN
N#CCC(=O)NCC1CCC(O)CC1	227808714	344548458	/nfs/dbraw/zinc/54/84/58/344548458.db2.gz	VYWWAPUXGJADKI-UHFFFAOYSA-N	0	0	196.250	0.567	10	30		ACEERN
COC(=O)[C@@H]1CN([C@@H](C)C#N)C[C@@H]1C	227823655	344548466	/nfs/dbraw/zinc/54/84/66/344548466.db2.gz	LKKMQOHBFDDLEP-XHNCKOQMSA-N	0	0	196.250	0.639	10	30		ACEERN
CC#CC(=O)Nc1cn[nH]c1	227878816	344549783	/nfs/dbraw/zinc/54/97/83/344549783.db2.gz	HIUSBNASCLBXMY-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](CO)C1	227878782	344549823	/nfs/dbraw/zinc/54/98/23/344549823.db2.gz	UWBCTHASCIJGJM-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCC(=O)Nc1nc[nH]n1	227878697	344549908	/nfs/dbraw/zinc/54/99/08/344549908.db2.gz	XKGUMAOCSQRVBB-UHFFFAOYSA-N	0	0	164.168	0.157	10	30		ACEERN
CC#CC(=O)Nc1cc[nH]n1	227880436	344550001	/nfs/dbraw/zinc/55/00/01/344550001.db2.gz	FPSTYSUFVCMBSS-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
Cc1cncc([C@](C)(O)C=O)c1	227945771	344551743	/nfs/dbraw/zinc/55/17/43/344551743.db2.gz	NCIXDNGPYVVCLF-SECBINFHSA-N	0	0	165.192	0.796	10	30		ACEERN
Cc1cncc([C@@H](O)C=O)c1	227945347	344551755	/nfs/dbraw/zinc/55/17/55/344551755.db2.gz	QDYAHQXGGSWUAN-QMMMGPOBSA-N	0	0	151.165	0.622	10	30		ACEERN
Cc1cncc([C@H](O)C=O)c1	227945353	344551878	/nfs/dbraw/zinc/55/18/78/344551878.db2.gz	QDYAHQXGGSWUAN-MRVPVSSYSA-N	0	0	151.165	0.622	10	30		ACEERN
Cc1cncc([C@@](C)(O)C=O)c1	227945763	344551980	/nfs/dbraw/zinc/55/19/80/344551980.db2.gz	NCIXDNGPYVVCLF-VIFPVBQESA-N	0	0	165.192	0.796	10	30		ACEERN
CCOCCn1cccc(C#N)c1=O	227953831	344552287	/nfs/dbraw/zinc/55/22/87/344552287.db2.gz	GOFSZQXPFQXFJR-UHFFFAOYSA-N	0	0	192.218	0.756	10	30		ACEERN
C=C[C@H](C)n1c(=O)[nH][nH]c1=S	229280054	344589142	/nfs/dbraw/zinc/58/91/42/344589142.db2.gz	QOCQQUYUGZJWLZ-BYPYZUCNSA-N	0	0	171.225	0.607	10	30		ACEERN
CN[C@]1(C#N)CCN2CCC[C@H]21	228013660	344555249	/nfs/dbraw/zinc/55/52/49/344555249.db2.gz	TZONDZACCDYVBF-IUCAKERBSA-N	0	0	165.240	0.336	10	30		ACEERN
CCN[C@]1(C#N)CCN2CCC[C@H]21	228013687	344555303	/nfs/dbraw/zinc/55/53/03/344555303.db2.gz	WMEIXXDLGNYRLF-UWVGGRQHSA-N	0	0	179.267	0.726	10	30		ACEERN
C[C@@H]1CC[C@@H](C)N(C[C@@H](N)C#N)C1	228015170	344555320	/nfs/dbraw/zinc/55/53/20/344555320.db2.gz	LCXVCEQHOGEJQH-BBBLOLIVSA-N	0	0	181.283	0.958	10	30		ACEERN
C#CCN[C@]1(C#N)CCN2CCC[C@H]21	228015411	344555407	/nfs/dbraw/zinc/55/54/07/344555407.db2.gz	LEVJMBXKCCOTBX-QWRGUYRKSA-N	0	0	189.262	0.340	10	30		ACEERN
C[C@H]1CC[C@@H](C)CN1C[C@@H](N)C#N	228015195	344555426	/nfs/dbraw/zinc/55/54/26/344555426.db2.gz	LCXVCEQHOGEJQH-UTLUCORTSA-N	0	0	181.283	0.958	10	30		ACEERN
CN[C@@]1(C#N)CCN2CCC[C@H]21	228013674	344555457	/nfs/dbraw/zinc/55/54/57/344555457.db2.gz	TZONDZACCDYVBF-DTWKUNHWSA-N	0	0	165.240	0.336	10	30		ACEERN
CCN[C@@]1(C#N)CCN2CCC[C@H]21	228013697	344555468	/nfs/dbraw/zinc/55/54/68/344555468.db2.gz	WMEIXXDLGNYRLF-VHSXEESVSA-N	0	0	179.267	0.726	10	30		ACEERN
C#CCCC[N@H+]1CCCN(C)C(=O)C1	228056117	344556463	/nfs/dbraw/zinc/55/64/63/344556463.db2.gz	LGSDNWURKLARPO-UHFFFAOYSA-N	0	0	194.278	0.564	10	30		ACEERN
N#C[C@H](N)CN1C[C@H]2CCC[C@@H]2C1	228037006	344556608	/nfs/dbraw/zinc/55/66/08/344556608.db2.gz	AZUPIQNNICWKCR-BBBLOLIVSA-N	0	0	179.267	0.569	10	30		ACEERN
N#C[C@H](N)CN1C[C@H]2CCC[C@H]2C1	228036988	344556761	/nfs/dbraw/zinc/55/67/61/344556761.db2.gz	AZUPIQNNICWKCR-AEJSXWLSSA-N	0	0	179.267	0.569	10	30		ACEERN
CN1CCCN(CCC#N)CC1=O	228055536	344556796	/nfs/dbraw/zinc/55/67/96/344556796.db2.gz	ABMRYKHCCOCOML-UHFFFAOYSA-N	0	0	181.239	0.064	10	30		ACEERN
C#CCC(=O)C[C@H]1CN(C)CC[N@@H+]1C	228091922	344557253	/nfs/dbraw/zinc/55/72/53/344557253.db2.gz	WHAORSYGMGEJEJ-JTQLQIEISA-N	0	0	194.278	0.215	10	30		ACEERN
C[C@@H]1C[C@@H](C)O[C@@H](C#N)CN1	228162246	344558202	/nfs/dbraw/zinc/55/82/02/344558202.db2.gz	YAXNVMXMNZKENK-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
COC(=O)C(O)=C(C)C=O	228139557	344558374	/nfs/dbraw/zinc/55/83/74/344558374.db2.gz	ONNUMCYYXFSAGX-ARJAWSKDSA-N	0	0	144.126	0.190	10	30		ACEERN
C[C@H]1C[C@@H](C)NC[C@H](C#N)O1	228162269	344558397	/nfs/dbraw/zinc/55/83/97/344558397.db2.gz	YAXNVMXMNZKENK-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
CN[C@@]1(C#N)CCN2CCCC[C@H]21	228257995	344560606	/nfs/dbraw/zinc/56/06/06/344560606.db2.gz	DVOFYTNBWUDWHZ-VHSXEESVSA-N	0	0	179.267	0.726	10	30		ACEERN
Cn1cnnc1-c1ccc(C#N)cn1	228238733	344560759	/nfs/dbraw/zinc/56/07/59/344560759.db2.gz	MNPGHANSEMUQAC-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CC[C@H](C)O1	228434180	344561915	/nfs/dbraw/zinc/56/19/15/344561915.db2.gz	CDNCAUZTIKWRNS-CIUDSAMLSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CC[C@H](O)[C@H]1CC[C@H](C)O1	228434170	344561971	/nfs/dbraw/zinc/56/19/71/344561971.db2.gz	CDNCAUZTIKWRNS-XHNCKOQMSA-N	0	0	154.209	0.938	10	30		ACEERN
C#CCN[C@@H](C)C(F)F	228477125	344562431	/nfs/dbraw/zinc/56/24/31/344562431.db2.gz	KWHNPGGLWXWUNI-YFKPBYRVSA-N	0	0	133.141	0.863	10	30		ACEERN
C#CCN[C@H](C)C(F)F	228477131	344562550	/nfs/dbraw/zinc/56/25/50/344562550.db2.gz	KWHNPGGLWXWUNI-RXMQYKEDSA-N	0	0	133.141	0.863	10	30		ACEERN
N#CCNC[C@@H]1CCSC1	228564247	344563532	/nfs/dbraw/zinc/56/35/32/344563532.db2.gz	FGVSKZBWLAMHCX-ZETCQYMHSA-N	0	0	156.254	0.853	10	30		ACEERN
N#CCNC[C@H]1CCSC1	228564253	344563536	/nfs/dbraw/zinc/56/35/36/344563536.db2.gz	FGVSKZBWLAMHCX-SSDOTTSWSA-N	0	0	156.254	0.853	10	30		ACEERN
O=C(CS)NC[C@H]1CCSC1	228620501	344564675	/nfs/dbraw/zinc/56/46/75/344564675.db2.gz	IDAWORQHTIDTHD-ZCFIWIBFSA-N	0	0	191.321	0.786	10	30		ACEERN
O=C(CS)NC[C@@H]1CCSC1	228620492	344564857	/nfs/dbraw/zinc/56/48/57/344564857.db2.gz	IDAWORQHTIDTHD-LURJTMIESA-N	0	0	191.321	0.786	10	30		ACEERN
C=C[C@H](NN)[C@]1(C)CCCO1	229577230	344606170	/nfs/dbraw/zinc/60/61/70/344606170.db2.gz	HEUUUJCPBZMZBJ-YUMQZZPRSA-N	0	0	156.229	0.573	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC1(C)C	228640374	344565439	/nfs/dbraw/zinc/56/54/39/344565439.db2.gz	AHTKAXOSTSHMBD-ZETCQYMHSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCNC(=O)[C@H]1CC1(C)C	228640380	344565546	/nfs/dbraw/zinc/56/55/46/344565546.db2.gz	AHTKAXOSTSHMBD-SSDOTTSWSA-N	0	0	151.209	0.782	10	30		ACEERN
C#C[C@@H](CC1CC1)NN	229640440	344607966	/nfs/dbraw/zinc/60/79/66/344607966.db2.gz	NSKMKEFEDKXPBV-ZETCQYMHSA-N	0	0	124.187	0.252	10	30		ACEERN
C=C[C@@H](NN)c1cscn1	229645393	344608691	/nfs/dbraw/zinc/60/86/91/344608691.db2.gz	SVMDOTNXUBMJDT-RXMQYKEDSA-N	0	0	155.226	0.834	10	30		ACEERN
Cc1cncc(C/C(N)=N/O)c1	228690574	344566909	/nfs/dbraw/zinc/56/69/09/344566909.db2.gz	ZBRDRHGZRWYROI-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
C[C@@H]1CO[C@@H](C#N)C[NH2+][C@@H]1C	228745442	344567202	/nfs/dbraw/zinc/56/72/02/344567202.db2.gz	WRJFKQAOHPWGMY-PRJMDXOYSA-N	0	0	154.213	0.523	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)CCCCO1	229685497	344611802	/nfs/dbraw/zinc/61/18/02/344611802.db2.gz	CPTCPMZAYZLQQV-IUCAKERBSA-N	0	0	168.240	0.411	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H](C)[C@@H](C)CO	228738063	344567377	/nfs/dbraw/zinc/56/73/77/344567377.db2.gz	JGLAFLRLGNLBDT-XHNCKOQMSA-N	0	0	198.266	0.669	10	30		ACEERN
N#C[C@@H]1CNCCN1[C@H]1C=CCCC1	228760834	344567894	/nfs/dbraw/zinc/56/78/94/344567894.db2.gz	KEOYFVZMCWDJAL-WDEREUQCSA-N	0	0	191.278	0.892	10	30		ACEERN
C#C[C@@H](CC)n1cn[nH]c1=O	229916967	344620359	/nfs/dbraw/zinc/62/03/59/344620359.db2.gz	GTDOHPRFZUNPOA-LURJTMIESA-N	0	0	151.169	0.156	10	30		ACEERN
CC[C@@H]1CCN(C[C@@H](N)C#N)C1	228794063	344568849	/nfs/dbraw/zinc/56/88/49/344568849.db2.gz	VRQYDXXAYDYYAB-BDAKNGLRSA-N	0	0	167.256	0.569	10	30		ACEERN
O=C1C=C(NCC(F)(F)CO)CC1	228792281	344568878	/nfs/dbraw/zinc/56/88/78/344568878.db2.gz	GHTGMYWBPGBYCP-UHFFFAOYSA-N	0	0	191.177	0.450	10	30		ACEERN
CC(C)[C@H]1CCN(C[C@@H](N)C#N)C1	228792770	344568887	/nfs/dbraw/zinc/56/88/87/344568887.db2.gz	JJOHODHSVVUTCC-UWVGGRQHSA-N	0	0	181.283	0.815	10	30		ACEERN
CC(C)[C@@H]1CCN(C[C@@H](N)C#N)C1	228792764	344568904	/nfs/dbraw/zinc/56/89/04/344568904.db2.gz	JJOHODHSVVUTCC-ZJUUUORDSA-N	0	0	181.283	0.815	10	30		ACEERN
CC[C@@H]1CCN(C[C@@](C)(N)C#N)C1	228794896	344568938	/nfs/dbraw/zinc/56/89/38/344568938.db2.gz	FSNTWZRDKPINHJ-ZJUUUORDSA-N	0	0	181.283	0.959	10	30		ACEERN
CC[C@H]1CCN(C[C@@](C)(N)C#N)C1	228794903	344569255	/nfs/dbraw/zinc/56/92/55/344569255.db2.gz	FSNTWZRDKPINHJ-UWVGGRQHSA-N	0	0	181.283	0.959	10	30		ACEERN
CC[C@H]1CCN(C[C@@H](N)C#N)C1	228794074	344569278	/nfs/dbraw/zinc/56/92/78/344569278.db2.gz	VRQYDXXAYDYYAB-IUCAKERBSA-N	0	0	167.256	0.569	10	30		ACEERN
CC1(NCC#N)CC1	228845842	344570738	/nfs/dbraw/zinc/57/07/38/344570738.db2.gz	ZMKUJNHSDBBUEZ-UHFFFAOYSA-N	0	0	110.160	0.652	10	30		ACEERN
CC1(NC(=O)C2(C#N)CC2)CC1	228863649	344571513	/nfs/dbraw/zinc/57/15/13/344571513.db2.gz	OTNJWXKSOIFDPR-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
C[C@H](C#N)N[C@@H]1C[C@@H](O)C1(C)C	228859447	344571655	/nfs/dbraw/zinc/57/16/55/344571655.db2.gz	YMPAAYRVOQXYPG-BWZBUEFSSA-N	0	0	168.240	0.647	10	30		ACEERN
C[C@H](C#N)N[C@H]1C[C@@H](O)C1(C)C	228859468	344571743	/nfs/dbraw/zinc/57/17/43/344571743.db2.gz	YMPAAYRVOQXYPG-GJMOJQLCSA-N	0	0	168.240	0.647	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1C[C@@H]1C	228870738	344572130	/nfs/dbraw/zinc/57/21/30/344572130.db2.gz	WCBNTZTZYOAMGS-RNJXMRFFSA-N	0	0	151.209	0.780	10	30		ACEERN
C#C[C@@H](NN)[C@H](C)CC	228869574	344572238	/nfs/dbraw/zinc/57/22/38/344572238.db2.gz	SVUJJYWYFROQEK-RNFRBKRXSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@@H](NN)[C@@H](C)CC	228869587	344572265	/nfs/dbraw/zinc/57/22/65/344572265.db2.gz	SVUJJYWYFROQEK-NKWVEPMBSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@H](NN)[C@H](C)CC	228869547	344572442	/nfs/dbraw/zinc/57/24/42/344572442.db2.gz	SVUJJYWYFROQEK-RQJHMYQMSA-N	0	0	126.203	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H](C)CC	228869561	344572558	/nfs/dbraw/zinc/57/25/58/344572558.db2.gz	SVUJJYWYFROQEK-BQBZGAKWSA-N	0	0	126.203	0.498	10	30		ACEERN
CC#CC(=O)NC(C)(C)C(C)(C)O	228872448	344572766	/nfs/dbraw/zinc/57/27/66/344572766.db2.gz	YGTKZHCKNVGWRE-UHFFFAOYSA-N	0	0	183.251	0.675	10	30		ACEERN
C#C[C@H](NN)c1cc(C)ccn1	228881418	344572936	/nfs/dbraw/zinc/57/29/36/344572936.db2.gz	OKOJOGYZXHZWNX-QMMMGPOBSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1cc(C)ccn1	228881427	344573049	/nfs/dbraw/zinc/57/30/49/344573049.db2.gz	OKOJOGYZXHZWNX-MRVPVSSYSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@H](CC(C)(C)C)NN	228889177	344573414	/nfs/dbraw/zinc/57/34/14/344573414.db2.gz	XELKXXIWOHQRDS-SSDOTTSWSA-N	0	0	140.230	0.888	10	30		ACEERN
C#C[C@@H](CC(C)(C)C)NN	228889161	344573613	/nfs/dbraw/zinc/57/36/13/344573613.db2.gz	XELKXXIWOHQRDS-ZETCQYMHSA-N	0	0	140.230	0.888	10	30		ACEERN
C#CC[C@H](NN)c1ccncn1	228905357	344574403	/nfs/dbraw/zinc/57/44/03/344574403.db2.gz	JESQFFLHGXTCGE-QMMMGPOBSA-N	0	0	162.196	0.004	10	30		ACEERN
C#CC[C@@H](NN)c1ccncn1	228905366	344574456	/nfs/dbraw/zinc/57/44/56/344574456.db2.gz	JESQFFLHGXTCGE-MRVPVSSYSA-N	0	0	162.196	0.004	10	30		ACEERN
C=C(C)CCNN	228900444	344574495	/nfs/dbraw/zinc/57/44/95/344574495.db2.gz	AVIGXWOXRKUWCU-UHFFFAOYSA-N	0	0	100.165	0.416	10	30		ACEERN
CC#CCCCNN	228899935	344574532	/nfs/dbraw/zinc/57/45/32/344574532.db2.gz	BGCWCEDFOKZGGW-UHFFFAOYSA-N	0	0	112.176	0.253	10	30		ACEERN
C[C@H](C#N)N1C[C@@H](CO)OC(C)(C)C1	228907775	344574591	/nfs/dbraw/zinc/57/45/91/344574591.db2.gz	JZDBYXZPGQNALV-BDAKNGLRSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@@H](C#N)CN1CCCN(C)C(=O)C1	228920202	344574901	/nfs/dbraw/zinc/57/49/01/344574901.db2.gz	ZZAHVZHOOAUQRF-VIFPVBQESA-N	0	0	195.266	0.310	10	30		ACEERN
C#CC[C@H](NN)c1ccoc1	228913948	344574947	/nfs/dbraw/zinc/57/49/47/344574947.db2.gz	DTKOZVBTPNASOZ-QMMMGPOBSA-N	0	0	150.181	0.807	10	30		ACEERN
CC1(NC(=O)C(C)(C)/C(N)=N\O)CC1	228911786	344575002	/nfs/dbraw/zinc/57/50/02/344575002.db2.gz	DTAKPCICJYEGFY-UHFFFAOYSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CC[C@@H](NN)c1ccoc1	228913958	344575111	/nfs/dbraw/zinc/57/51/11/344575111.db2.gz	DTKOZVBTPNASOZ-MRVPVSSYSA-N	0	0	150.181	0.807	10	30		ACEERN
C[C@H](C#N)CN1CCCN(C)C(=O)C1	228920217	344575142	/nfs/dbraw/zinc/57/51/42/344575142.db2.gz	ZZAHVZHOOAUQRF-SECBINFHSA-N	0	0	195.266	0.310	10	30		ACEERN
C#C[C@H](NN)c1ccoc1	228912728	344575163	/nfs/dbraw/zinc/57/51/63/344575163.db2.gz	WXPIQZGZEYUZQV-ZETCQYMHSA-N	0	0	136.154	0.417	10	30		ACEERN
C#C[C@@H](NN)c1ccoc1	228912737	344575188	/nfs/dbraw/zinc/57/51/88/344575188.db2.gz	WXPIQZGZEYUZQV-SSDOTTSWSA-N	0	0	136.154	0.417	10	30		ACEERN
C#CC[C@@H](CC)NC#N	228926325	344575411	/nfs/dbraw/zinc/57/54/11/344575411.db2.gz	GGARXBZYFVIMFS-SSDOTTSWSA-N	0	0	122.171	0.859	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cncnc1	228923171	344575602	/nfs/dbraw/zinc/57/56/02/344575602.db2.gz	HNAANMOIUOYZHW-ZETCQYMHSA-N	0	0	175.191	0.228	10	30		ACEERN
C#CC[C@H](CC)NC#N	228926313	344575609	/nfs/dbraw/zinc/57/56/09/344575609.db2.gz	GGARXBZYFVIMFS-ZETCQYMHSA-N	0	0	122.171	0.859	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cncnc1	228923158	344575613	/nfs/dbraw/zinc/57/56/13/344575613.db2.gz	HNAANMOIUOYZHW-SSDOTTSWSA-N	0	0	175.191	0.228	10	30		ACEERN
C#C[C@H](C)NC(=O)C(C)(C)OC	228924513	344575722	/nfs/dbraw/zinc/57/57/22/344575722.db2.gz	KQHGZALPDBDJJT-ZETCQYMHSA-N	0	0	169.224	0.549	10	30		ACEERN
C#C[C@@H](C)NC(=O)C(C)(C)OC	228924501	344575731	/nfs/dbraw/zinc/57/57/31/344575731.db2.gz	KQHGZALPDBDJJT-SSDOTTSWSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CC[C@@H](C)N[C@@H](C)C#N	228931247	344576086	/nfs/dbraw/zinc/57/60/86/344576086.db2.gz	GVFCGVPMJSGITP-SFYZADRCSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC[C@H](C)N[C@H](C)C#N	228931256	344576112	/nfs/dbraw/zinc/57/61/12/344576112.db2.gz	GVFCGVPMJSGITP-JGVFFNPUSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC[C@@H](C)N[C@H](C)C#N	228931270	344576390	/nfs/dbraw/zinc/57/63/90/344576390.db2.gz	GVFCGVPMJSGITP-HTQZYQBOSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC[C@H](C)N[C@@H](C)C#N	228931235	344576423	/nfs/dbraw/zinc/57/64/23/344576423.db2.gz	GVFCGVPMJSGITP-YUMQZZPRSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC[C@H](C)NC#N	228936856	344576627	/nfs/dbraw/zinc/57/66/27/344576627.db2.gz	JVEKOFFHVGRZEZ-LURJTMIESA-N	0	0	108.144	0.469	10	30		ACEERN
C#CC[C@@H](C)NC#N	228936867	344576759	/nfs/dbraw/zinc/57/67/59/344576759.db2.gz	JVEKOFFHVGRZEZ-ZCFIWIBFSA-N	0	0	108.144	0.469	10	30		ACEERN
CC[C@@H]1C[C@@H]1NC(=O)CC#N	228936630	344576778	/nfs/dbraw/zinc/57/67/78/344576778.db2.gz	KXRSALAZVQBHNW-RQJHMYQMSA-N	0	0	152.197	0.815	10	30		ACEERN
CC[C@H]1C[C@@H]1NC(=O)CC#N	228936640	344576811	/nfs/dbraw/zinc/57/68/11/344576811.db2.gz	KXRSALAZVQBHNW-BQBZGAKWSA-N	0	0	152.197	0.815	10	30		ACEERN
C#CC[C@H](C)NCC#N	228938228	344576854	/nfs/dbraw/zinc/57/68/54/344576854.db2.gz	PGQIMOXXKQVPOS-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
CC[C@H]1C[C@H]1NC(=O)CC#N	228936669	344576978	/nfs/dbraw/zinc/57/69/78/344576978.db2.gz	KXRSALAZVQBHNW-NKWVEPMBSA-N	0	0	152.197	0.815	10	30		ACEERN
C#CC[C@@H](C)NCC#N	228938236	344577102	/nfs/dbraw/zinc/57/71/02/344577102.db2.gz	PGQIMOXXKQVPOS-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C#CC[C@@H](C)N1CCC(=O)C1	228966521	344577773	/nfs/dbraw/zinc/57/77/73/344577773.db2.gz	KDDDTQLLBRVNBW-MRVPVSSYSA-N	0	0	151.209	0.673	10	30		ACEERN
C#CC[C@H](C)N1CCC(=O)C1	228966513	344577856	/nfs/dbraw/zinc/57/78/56/344577856.db2.gz	KDDDTQLLBRVNBW-QMMMGPOBSA-N	0	0	151.209	0.673	10	30		ACEERN
C#CC[C@H](CC)NC=O	228972972	344577885	/nfs/dbraw/zinc/57/78/85/344577885.db2.gz	DWQMCSYTBUBNGJ-ZETCQYMHSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC[C@@H](CC)N1CCC(=O)C1=O	228966443	344578013	/nfs/dbraw/zinc/57/80/13/344578013.db2.gz	BKAHRKIJVBFRMR-MRVPVSSYSA-N	0	0	179.219	0.590	10	30		ACEERN
C#CC[C@@H](CC)NC=O	228972984	344578019	/nfs/dbraw/zinc/57/80/19/344578019.db2.gz	DWQMCSYTBUBNGJ-SSDOTTSWSA-N	0	0	125.171	0.534	10	30		ACEERN
C#CC[C@H](CC)N1CCC(=O)C1=O	228966430	344578044	/nfs/dbraw/zinc/57/80/44/344578044.db2.gz	BKAHRKIJVBFRMR-QMMMGPOBSA-N	0	0	179.219	0.590	10	30		ACEERN
C#C[C@@H](Cc1ccc(F)cc1F)NN	228968047	344578063	/nfs/dbraw/zinc/57/80/63/344578063.db2.gz	SGAXRBQJFFIWJK-VIFPVBQESA-N	0	0	196.200	0.972	10	30		ACEERN
C#CC[C@@H](C)N1CCC(=O)C1=O	228966542	344578079	/nfs/dbraw/zinc/57/80/79/344578079.db2.gz	QRHPMYIMGKLFHA-SSDOTTSWSA-N	0	0	165.192	0.200	10	30		ACEERN
C#C[C@H](Cc1ccc(F)cc1F)NN	228968039	344578110	/nfs/dbraw/zinc/57/81/10/344578110.db2.gz	SGAXRBQJFFIWJK-SECBINFHSA-N	0	0	196.200	0.972	10	30		ACEERN
C#CC[C@H](C)N1CCC(=O)C1=O	228966532	344578131	/nfs/dbraw/zinc/57/81/31/344578131.db2.gz	QRHPMYIMGKLFHA-ZETCQYMHSA-N	0	0	165.192	0.200	10	30		ACEERN
C#CC[C@H](C)N1CCCNC1=O	228982436	344578387	/nfs/dbraw/zinc/57/83/87/344578387.db2.gz	UGXRQMAMMBWBRN-QMMMGPOBSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CC[C@@H](C)N1CCNC1=O	228981893	344578390	/nfs/dbraw/zinc/57/83/90/344578390.db2.gz	LNJPGCOHMLELFE-SSDOTTSWSA-N	0	0	152.197	0.423	10	30		ACEERN
C#CC[C@H](C)N1CCNC1=O	228981877	344578452	/nfs/dbraw/zinc/57/84/52/344578452.db2.gz	LNJPGCOHMLELFE-ZETCQYMHSA-N	0	0	152.197	0.423	10	30		ACEERN
C#C[C@H](NN)c1ccccc1N	228979939	344578481	/nfs/dbraw/zinc/57/84/81/344578481.db2.gz	ZUNHLXLNCAZIGL-VIFPVBQESA-N	0	0	161.208	0.406	10	30		ACEERN
C#C[C@@H](NN)c1ccccc1N	228979949	344578482	/nfs/dbraw/zinc/57/84/82/344578482.db2.gz	ZUNHLXLNCAZIGL-SECBINFHSA-N	0	0	161.208	0.406	10	30		ACEERN
C#CC[C@H](C)N1CCOC1=O	228981403	344578497	/nfs/dbraw/zinc/57/84/97/344578497.db2.gz	XUYKXPSKUXMROH-ZETCQYMHSA-N	0	0	153.181	0.850	10	30		ACEERN
C#CC[C@H](CC)N1C(=O)[C@H]2C[C@H]2C1=O	228980812	344578506	/nfs/dbraw/zinc/57/85/06/344578506.db2.gz	IAIQHUIJPFEXTH-XHNCKOQMSA-N	0	0	191.230	0.793	10	30		ACEERN
C#CC[C@@H](CC)N1C(=O)[C@H]2C[C@H]2C1=O	228980824	344578508	/nfs/dbraw/zinc/57/85/08/344578508.db2.gz	IAIQHUIJPFEXTH-HLTSFMKQSA-N	0	0	191.230	0.793	10	30		ACEERN
C#CC[C@@H](C)N1CCCNC1=O	228982447	344578538	/nfs/dbraw/zinc/57/85/38/344578538.db2.gz	UGXRQMAMMBWBRN-MRVPVSSYSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CC[C@@H](C)N1CCOC1=O	228981416	344578544	/nfs/dbraw/zinc/57/85/44/344578544.db2.gz	XUYKXPSKUXMROH-SSDOTTSWSA-N	0	0	153.181	0.850	10	30		ACEERN
C#CC[C@@H](NN)C1CCC1	228994101	344578885	/nfs/dbraw/zinc/57/88/85/344578885.db2.gz	RXYOASRVVDUANG-MRVPVSSYSA-N	0	0	138.214	0.642	10	30		ACEERN
Cc1cnn(CCNC(=O)CC#N)c1	228992878	344578941	/nfs/dbraw/zinc/57/89/41/344578941.db2.gz	VWMIWUQCIGGHQF-UHFFFAOYSA-N	0	0	192.222	0.221	10	30		ACEERN
C#CC[C@H](NN)C1CCC1	228994086	344579016	/nfs/dbraw/zinc/57/90/16/344579016.db2.gz	RXYOASRVVDUANG-QMMMGPOBSA-N	0	0	138.214	0.642	10	30		ACEERN
C=C[C@@H](NN)C1CCC1	228990458	344579017	/nfs/dbraw/zinc/57/90/17/344579017.db2.gz	VLWLMWMYVQUJFI-SSDOTTSWSA-N	0	0	126.203	0.804	10	30		ACEERN
C#C[C@@H](NN)C1CCC1	228993171	344579036	/nfs/dbraw/zinc/57/90/36/344579036.db2.gz	ZXNNLJJGJAHIEA-SSDOTTSWSA-N	0	0	124.187	0.252	10	30		ACEERN
C#C[C@H](NN)C1CCC1	228993164	344579074	/nfs/dbraw/zinc/57/90/74/344579074.db2.gz	ZXNNLJJGJAHIEA-ZETCQYMHSA-N	0	0	124.187	0.252	10	30		ACEERN
C=C[C@H](NN)C1CCC1	228990453	344579129	/nfs/dbraw/zinc/57/91/29/344579129.db2.gz	VLWLMWMYVQUJFI-ZETCQYMHSA-N	0	0	126.203	0.804	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@H]1CO	229001690	344579254	/nfs/dbraw/zinc/57/92/54/344579254.db2.gz	GCXNJFGTIZYWMI-JGVFFNPUSA-N	0	0	182.223	0.177	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H](C)O[C@@H](C)[C@H]1C	229008779	344579257	/nfs/dbraw/zinc/57/92/57/344579257.db2.gz	ZLARQQCQJREZIL-MBGOZMDMSA-N	0	0	182.267	0.511	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1Cc2ccccc21	229001272	344579297	/nfs/dbraw/zinc/57/92/97/344579297.db2.gz	FDBRDXRCETVDFF-GHMZBOCLSA-N	0	0	172.231	0.791	10	30		ACEERN
C#C[C@H](NN)[C@H]1Cc2ccccc21	229001284	344579347	/nfs/dbraw/zinc/57/93/47/344579347.db2.gz	FDBRDXRCETVDFF-QWRGUYRKSA-N	0	0	172.231	0.791	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@H]1CO	229001700	344579411	/nfs/dbraw/zinc/57/94/11/344579411.db2.gz	GCXNJFGTIZYWMI-YUMQZZPRSA-N	0	0	182.223	0.177	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC[C@H](C)O1	229008899	344579423	/nfs/dbraw/zinc/57/94/23/344579423.db2.gz	BKEUVARLXHYSKO-BIIVOSGPSA-N	0	0	154.213	0.019	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@H](C)O1	229008911	344579445	/nfs/dbraw/zinc/57/94/45/344579445.db2.gz	BKEUVARLXHYSKO-FXQIFTODSA-N	0	0	154.213	0.019	10	30		ACEERN
C#C[C@H](NN)[C@@H]1Cc2ccccc21	229001258	344579464	/nfs/dbraw/zinc/57/94/64/344579464.db2.gz	FDBRDXRCETVDFF-MNOVXSKESA-N	0	0	172.231	0.791	10	30		ACEERN
C#C[C@@H](NN)[C@H]1Cc2ccccc21	229001291	344579469	/nfs/dbraw/zinc/57/94/69/344579469.db2.gz	FDBRDXRCETVDFF-WDEREUQCSA-N	0	0	172.231	0.791	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H](C)O[C@H](C)[C@H]1C	229008790	344579546	/nfs/dbraw/zinc/57/95/46/344579546.db2.gz	ZLARQQCQJREZIL-ZJDVBMNYSA-N	0	0	182.267	0.511	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@@H]1CO	229001663	344579593	/nfs/dbraw/zinc/57/95/93/344579593.db2.gz	GCXNJFGTIZYWMI-HTQZYQBOSA-N	0	0	182.223	0.177	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@@H]1CO	229001679	344579643	/nfs/dbraw/zinc/57/96/43/344579643.db2.gz	GCXNJFGTIZYWMI-SFYZADRCSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CO[C@H](C)C1	229029936	344579749	/nfs/dbraw/zinc/57/97/49/344579749.db2.gz	CFPCPSQGRHTUKB-CSMHCCOUSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C[C@H](NN)[C@H]1CO[C@H](C)C1	229029950	344579852	/nfs/dbraw/zinc/57/98/52/344579852.db2.gz	CFPCPSQGRHTUKB-PRJMDXOYSA-N	0	0	156.229	0.429	10	30		ACEERN
C#CC[C@H](C)NC(=O)n1ccnc1	229014155	344579871	/nfs/dbraw/zinc/57/98/71/344579871.db2.gz	YQOWYXULKXYFOQ-QMMMGPOBSA-N	0	0	177.207	0.853	10	30		ACEERN
C#CC[C@H](C)N1CCC[C@@H]([NH3+])C1=O	229031048	344579877	/nfs/dbraw/zinc/57/98/77/344579877.db2.gz	XNKYQWQRTOQBQM-DTWKUNHWSA-N	0	0	180.251	0.348	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CCO[C@H]1C	229028683	344579891	/nfs/dbraw/zinc/57/98/91/344579891.db2.gz	SXAVVHPWACWSCU-RNJXMRFFSA-N	0	0	156.229	0.429	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCO[C@H]1C	229028667	344579920	/nfs/dbraw/zinc/57/99/20/344579920.db2.gz	SXAVVHPWACWSCU-FXQIFTODSA-N	0	0	156.229	0.429	10	30		ACEERN
C#CC[C@@H](C)NC(=O)n1ccnc1	229014166	344579923	/nfs/dbraw/zinc/57/99/23/344579923.db2.gz	YQOWYXULKXYFOQ-MRVPVSSYSA-N	0	0	177.207	0.853	10	30		ACEERN
C=C[C@H](NN)[C@H]1CC[C@H](C)O1	229029840	344579953	/nfs/dbraw/zinc/57/99/53/344579953.db2.gz	YTXKTTSFLIURKY-BIIVOSGPSA-N	0	0	156.229	0.572	10	30		ACEERN
C=C[C@H](NN)[C@@H]1OCC[C@H]1C	229029911	344579967	/nfs/dbraw/zinc/57/99/67/344579967.db2.gz	DGLLLJVWZPZCQM-GJMOJQLCSA-N	0	0	156.229	0.429	10	30		ACEERN
C#CC[C@H](C)N1CCC[C@H]([NH3+])C1=O	229031067	344579984	/nfs/dbraw/zinc/57/99/84/344579984.db2.gz	XNKYQWQRTOQBQM-IUCAKERBSA-N	0	0	180.251	0.348	10	30		ACEERN
C#CC[C@@H](C)N1CCC[C@@H]([NH3+])C1=O	229031058	344580010	/nfs/dbraw/zinc/58/00/10/344580010.db2.gz	XNKYQWQRTOQBQM-RKDXNWHRSA-N	0	0	180.251	0.348	10	30		ACEERN
C#CC[C@@H](C)N1CCC[C@H]([NH3+])C1=O	229031076	344580080	/nfs/dbraw/zinc/58/00/80/344580080.db2.gz	XNKYQWQRTOQBQM-BDAKNGLRSA-N	0	0	180.251	0.348	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CC[C@H](C)O1	229029853	344580086	/nfs/dbraw/zinc/58/00/86/344580086.db2.gz	YTXKTTSFLIURKY-FXQIFTODSA-N	0	0	156.229	0.572	10	30		ACEERN
C=C[C@H](NN)[C@H]1OCC[C@H]1C	229029897	344580099	/nfs/dbraw/zinc/58/00/99/344580099.db2.gz	DGLLLJVWZPZCQM-CSMHCCOUSA-N	0	0	156.229	0.429	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1nc(C)n[nH]1	229018416	344580119	/nfs/dbraw/zinc/58/01/19/344580119.db2.gz	PKTDXRXTKQSODT-ZCFIWIBFSA-N	0	0	192.222	0.255	10	30		ACEERN
C=C(C)[C@H](NN)[C@H]1CO[C@H](C)C1	229050796	344580398	/nfs/dbraw/zinc/58/03/98/344580398.db2.gz	VPRISNUPKXRFMK-HLTSFMKQSA-N	0	0	170.256	0.819	10	30		ACEERN
C#CC[C@@H](C)N1C[C@H](C)C(=O)NC1=O	229052468	344580870	/nfs/dbraw/zinc/58/08/70/344580870.db2.gz	WAFKPRFPPCDWDZ-JGVFFNPUSA-N	0	0	194.234	0.586	10	30		ACEERN
C#CC[C@@H](C)N1CCC(=O)NC1=O	229052425	344580935	/nfs/dbraw/zinc/58/09/35/344580935.db2.gz	JTKHNTYXBVMCCY-SSDOTTSWSA-N	0	0	180.207	0.340	10	30		ACEERN
C#CC[C@@H](C)N1C[C@@H](C)C(=O)NC1=O	229052449	344580970	/nfs/dbraw/zinc/58/09/70/344580970.db2.gz	WAFKPRFPPCDWDZ-HTQZYQBOSA-N	0	0	194.234	0.586	10	30		ACEERN
C#CC[C@H](C)Nc1nc(N)ns1	229051972	344581050	/nfs/dbraw/zinc/58/10/50/344581050.db2.gz	WXHRYQLXZOXOPU-YFKPBYRVSA-N	0	0	182.252	0.944	10	30		ACEERN
C#CC[C@H](C)Nc1cnc(N)cn1	229053260	344581090	/nfs/dbraw/zinc/58/10/90/344581090.db2.gz	HVGCRKKGYUJUNE-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@H](C)Nc1n[nH]c(N)n1	229051894	344581166	/nfs/dbraw/zinc/58/11/66/344581166.db2.gz	LQGKZACZZYTCQX-YFKPBYRVSA-N	0	0	165.200	0.211	10	30		ACEERN
C#CC[C@H](C)N1C[C@H](C)C(=O)NC1=O	229052460	344581172	/nfs/dbraw/zinc/58/11/72/344581172.db2.gz	WAFKPRFPPCDWDZ-YUMQZZPRSA-N	0	0	194.234	0.586	10	30		ACEERN
C#CC[C@@H](C)Nc1nc(N)ns1	229051980	344581195	/nfs/dbraw/zinc/58/11/95/344581195.db2.gz	WXHRYQLXZOXOPU-RXMQYKEDSA-N	0	0	182.252	0.944	10	30		ACEERN
C#CC[C@@H](CC)N1CCC(=O)NC1=O	229052344	344581226	/nfs/dbraw/zinc/58/12/26/344581226.db2.gz	VZKALRCNVKTSKI-MRVPVSSYSA-N	0	0	194.234	0.730	10	30		ACEERN
C#CC[C@@H](C)Nc1cnc(N)cn1	229053271	344581230	/nfs/dbraw/zinc/58/12/30/344581230.db2.gz	HVGCRKKGYUJUNE-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@@H](C)Nc1n[nH]c(N)n1	229051901	344581239	/nfs/dbraw/zinc/58/12/39/344581239.db2.gz	LQGKZACZZYTCQX-RXMQYKEDSA-N	0	0	165.200	0.211	10	30		ACEERN
C#CC[C@H](C)N1CCC(=O)NC1=O	229052419	344581254	/nfs/dbraw/zinc/58/12/54/344581254.db2.gz	JTKHNTYXBVMCCY-ZETCQYMHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#CC[C@H](O)[C@H]1CCO[C@H]1C	229085563	344581448	/nfs/dbraw/zinc/58/14/48/344581448.db2.gz	QIJXRXFKGZJWRJ-CIUDSAMLSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CCO[C@@H]1C	229085611	344581639	/nfs/dbraw/zinc/58/16/39/344581639.db2.gz	QIJXRXFKGZJWRJ-HLTSFMKQSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CC[C@H](O)[C@H]1CCO[C@@H]1C	229085577	344581641	/nfs/dbraw/zinc/58/16/41/344581641.db2.gz	QIJXRXFKGZJWRJ-VGMNWLOBSA-N	0	0	154.209	0.796	10	30		ACEERN
C#CC[C@H](O)[C@@H]1CCO[C@H]1C	229085594	344581704	/nfs/dbraw/zinc/58/17/04/344581704.db2.gz	QIJXRXFKGZJWRJ-YIZRAAEISA-N	0	0	154.209	0.796	10	30		ACEERN
Cc1ncc([C@H](C#N)CO)nc1C	229097536	344581981	/nfs/dbraw/zinc/58/19/81/344581981.db2.gz	OMVWXDRIKMOHMW-MRVPVSSYSA-N	0	0	177.207	0.693	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCCO1	229108218	344582386	/nfs/dbraw/zinc/58/23/86/344582386.db2.gz	VTXVAKSPNNSPFK-JGVFFNPUSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C[C@H](NN)[C@H]1CCOC1	229116646	344582398	/nfs/dbraw/zinc/58/23/98/344582398.db2.gz	ZZTDXNYITLKQGU-BQBZGAKWSA-N	0	0	142.202	0.041	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CCOC1	229116657	344582434	/nfs/dbraw/zinc/58/24/34/344582434.db2.gz	ZZTDXNYITLKQGU-NKWVEPMBSA-N	0	0	142.202	0.041	10	30		ACEERN
C=C(C)[C@@H](NN)[C@H]1CCCO1	229112093	344582444	/nfs/dbraw/zinc/58/24/44/344582444.db2.gz	QVIDTSAQFQUZPR-HTQZYQBOSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C(C)[C@H](NN)[C@H]1CCCO1	229112099	344582458	/nfs/dbraw/zinc/58/24/58/344582458.db2.gz	QVIDTSAQFQUZPR-SFYZADRCSA-N	0	0	156.229	0.573	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CCCO1	229108224	344582489	/nfs/dbraw/zinc/58/24/89/344582489.db2.gz	VTXVAKSPNNSPFK-HTQZYQBOSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C(C)[C@H](NN)[C@@H]1CCCO1	229112083	344582554	/nfs/dbraw/zinc/58/25/54/344582554.db2.gz	QVIDTSAQFQUZPR-YUMQZZPRSA-N	0	0	156.229	0.573	10	30		ACEERN
C=C(C)[C@@H](NN)[C@@H]1CCCO1	229112076	344582580	/nfs/dbraw/zinc/58/25/80/344582580.db2.gz	QVIDTSAQFQUZPR-JGVFFNPUSA-N	0	0	156.229	0.573	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCCO1	229108198	344582585	/nfs/dbraw/zinc/58/25/85/344582585.db2.gz	VTXVAKSPNNSPFK-YUMQZZPRSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CCOC1	229116633	344582588	/nfs/dbraw/zinc/58/25/88/344582588.db2.gz	ZZTDXNYITLKQGU-RNFRBKRXSA-N	0	0	142.202	0.041	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CCCO1	229108208	344582649	/nfs/dbraw/zinc/58/26/49/344582649.db2.gz	VTXVAKSPNNSPFK-SFYZADRCSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@H]1CNC(=O)C1	229135994	344582899	/nfs/dbraw/zinc/58/28/99/344582899.db2.gz	NLWNSTSAGOCJGB-RNFRBKRXSA-N	0	0	154.213	0.039	10	30		ACEERN
C=C[C@@H](C)[NH2+][C@@H]1CNC(=O)C1	229135977	344582908	/nfs/dbraw/zinc/58/29/08/344582908.db2.gz	NLWNSTSAGOCJGB-RQJHMYQMSA-N	0	0	154.213	0.039	10	30		ACEERN
C=C(C)[C@H](NN)[C@@H]1CCOC1	229125596	344583010	/nfs/dbraw/zinc/58/30/10/344583010.db2.gz	VTAPTFWPGQROJE-SFYZADRCSA-N	0	0	156.229	0.431	10	30		ACEERN
C#CC[C@@H](NN)C1CCOCC1	229130711	344583029	/nfs/dbraw/zinc/58/30/29/344583029.db2.gz	PLFJMBAMKNWLBJ-SECBINFHSA-N	0	0	168.240	0.268	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@@H](O)CC=O)O1	229124273	344583042	/nfs/dbraw/zinc/58/30/42/344583042.db2.gz	PWEQWVNMXUBLGG-CSMHCCOUSA-N	0	0	158.197	0.504	10	30		ACEERN
C=C[C@H](C)[NH2+][C@@H]1CNC(=O)C1	229135986	344583091	/nfs/dbraw/zinc/58/30/91/344583091.db2.gz	NLWNSTSAGOCJGB-BQBZGAKWSA-N	0	0	154.213	0.039	10	30		ACEERN
C[C@@H]1CC[C@H]([C@@H](O)CC=O)O1	229124249	344583100	/nfs/dbraw/zinc/58/31/00/344583100.db2.gz	PWEQWVNMXUBLGG-GJMOJQLCSA-N	0	0	158.197	0.504	10	30		ACEERN
Cc1cc(C#N)ccc1CNN	229135221	344583127	/nfs/dbraw/zinc/58/31/27/344583127.db2.gz	UFVGOBHYMIFDLM-UHFFFAOYSA-N	0	0	161.208	0.830	10	30		ACEERN
C#CC[C@H](NN)C1CCOCC1	229130704	344583156	/nfs/dbraw/zinc/58/31/56/344583156.db2.gz	PLFJMBAMKNWLBJ-VIFPVBQESA-N	0	0	168.240	0.268	10	30		ACEERN
C=C(C)[C@H](NN)[C@H]1CCOC1	229125612	344583162	/nfs/dbraw/zinc/58/31/62/344583162.db2.gz	VTAPTFWPGQROJE-YUMQZZPRSA-N	0	0	156.229	0.431	10	30		ACEERN
C=C(C)[C@@H](NN)[C@H]1CCOC1	229125605	344583178	/nfs/dbraw/zinc/58/31/78/344583178.db2.gz	VTAPTFWPGQROJE-JGVFFNPUSA-N	0	0	156.229	0.431	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCCOC1	229139706	344583423	/nfs/dbraw/zinc/58/34/23/344583423.db2.gz	BHJZTXRSFOMOOP-BDAKNGLRSA-N	0	0	168.240	0.268	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CCCOC1	229139719	344583525	/nfs/dbraw/zinc/58/35/25/344583525.db2.gz	BHJZTXRSFOMOOP-RKDXNWHRSA-N	0	0	168.240	0.268	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CCCOC1	229139741	344583573	/nfs/dbraw/zinc/58/35/73/344583573.db2.gz	BHJZTXRSFOMOOP-DTWKUNHWSA-N	0	0	168.240	0.268	10	30		ACEERN
C=C(C)C[NH2+][C@H]1CNC(=O)C1	229142493	344583609	/nfs/dbraw/zinc/58/36/09/344583609.db2.gz	AFCRTRFQCVZCMU-SSDOTTSWSA-N	0	0	154.213	0.041	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCCOC1	229139728	344583757	/nfs/dbraw/zinc/58/37/57/344583757.db2.gz	BHJZTXRSFOMOOP-IUCAKERBSA-N	0	0	168.240	0.268	10	30		ACEERN
C=C(C)C[NH2+][C@@H]1CNC(=O)C1	229142485	344583795	/nfs/dbraw/zinc/58/37/95/344583795.db2.gz	AFCRTRFQCVZCMU-ZETCQYMHSA-N	0	0	154.213	0.041	10	30		ACEERN
C=C(Cl)CN[C@@H]1CNC(=O)C1	229145689	344584083	/nfs/dbraw/zinc/58/40/83/344584083.db2.gz	PEXHPDMAUVXQAR-LURJTMIESA-N	0	0	174.631	0.217	10	30		ACEERN
C=C(Cl)CN[C@H]1CNC(=O)C1	229145694	344584391	/nfs/dbraw/zinc/58/43/91/344584391.db2.gz	PEXHPDMAUVXQAR-ZCFIWIBFSA-N	0	0	174.631	0.217	10	30		ACEERN
C#C[C@@H](C)N1CCC(=O)[C@@H](C)C1	229156353	344584686	/nfs/dbraw/zinc/58/46/86/344584686.db2.gz	ZUURMBUOZZUDLM-DTWKUNHWSA-N	0	0	165.236	0.919	10	30		ACEERN
C[C@H](C#N)NC1CCS(=O)CC1	229193406	344585212	/nfs/dbraw/zinc/58/52/12/344585212.db2.gz	PZGXESQVRIDGPX-OQNPIJIBSA-N	0	0	186.280	0.399	10	30		ACEERN
C[C@@H](C#N)NC1CCS(=O)CC1	229193413	344585221	/nfs/dbraw/zinc/58/52/21/344585221.db2.gz	PZGXESQVRIDGPX-ZOTTZIKWSA-N	0	0	186.280	0.399	10	30		ACEERN
N#CCNC1CCS(=O)CC1	229195203	344585290	/nfs/dbraw/zinc/58/52/90/344585290.db2.gz	MUNQHRUCQWLDEF-UHFFFAOYSA-N	0	0	172.253	0.011	10	30		ACEERN
C=C[C@@H](C)NCC#N	229207347	344585585	/nfs/dbraw/zinc/58/55/85/344585585.db2.gz	NVRXYGGOOJLBQT-ZCFIWIBFSA-N	0	0	110.160	0.674	10	30		ACEERN
C=C[C@@H](C)NC#N	229205852	344585703	/nfs/dbraw/zinc/58/57/03/344585703.db2.gz	LTWJGFJRJCSQSJ-RXMQYKEDSA-N	0	0	96.133	0.632	10	30		ACEERN
C=C[C@H](C)NC#N	229205865	344585728	/nfs/dbraw/zinc/58/57/28/344585728.db2.gz	LTWJGFJRJCSQSJ-YFKPBYRVSA-N	0	0	96.133	0.632	10	30		ACEERN
C=C[C@H](C)NCC#N	229207358	344585821	/nfs/dbraw/zinc/58/58/21/344585821.db2.gz	NVRXYGGOOJLBQT-LURJTMIESA-N	0	0	110.160	0.674	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@H](C)C1	229214113	344586160	/nfs/dbraw/zinc/58/61/60/344586160.db2.gz	NGROUUPYIXSVBY-YIZRAAEISA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC[C@H](C)C1	229214093	344586212	/nfs/dbraw/zinc/58/62/12/344586212.db2.gz	NGROUUPYIXSVBY-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@@H](C)C1	229214105	344586252	/nfs/dbraw/zinc/58/62/52/344586252.db2.gz	NGROUUPYIXSVBY-HLTSFMKQSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC[C@@H](C)C1	229214078	344586305	/nfs/dbraw/zinc/58/63/05/344586305.db2.gz	NGROUUPYIXSVBY-VGMNWLOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C=C[C@H](C)N1CCC(=O)C1	229231093	344587001	/nfs/dbraw/zinc/58/70/01/344587001.db2.gz	ROGIPXUJMLWNKI-ZETCQYMHSA-N	0	0	139.198	0.836	10	30		ACEERN
C=C[C@@H](C)N1CC[C@H]([NH3+])C1=O	229233080	344586788	/nfs/dbraw/zinc/58/67/88/344586788.db2.gz	TYLIZHMHMJPKOU-RQJHMYQMSA-N	0	0	154.213	0.121	10	30		ACEERN
C=C[C@@H](C)N1CC[C@@H]([NH3+])C1=O	229233063	344586794	/nfs/dbraw/zinc/58/67/94/344586794.db2.gz	TYLIZHMHMJPKOU-RNFRBKRXSA-N	0	0	154.213	0.121	10	30		ACEERN
C=C[C@H](C)N1CCC(=O)CC1=O	229231182	344586802	/nfs/dbraw/zinc/58/68/02/344586802.db2.gz	AGZXYCGFYIULNL-ZETCQYMHSA-N	0	0	167.208	0.752	10	30		ACEERN
C=C[C@@H](C)N1CCC(=O)C1=O	229231133	344586806	/nfs/dbraw/zinc/58/68/06/344586806.db2.gz	ONRKSTUTQPMNNY-ZCFIWIBFSA-N	0	0	153.181	0.362	10	30		ACEERN
C=C[C@@H](C)N1CCC(=O)C1	229231103	344586846	/nfs/dbraw/zinc/58/68/46/344586846.db2.gz	ROGIPXUJMLWNKI-SSDOTTSWSA-N	0	0	139.198	0.836	10	30		ACEERN
C=C[C@H](C)N1CC[C@H]([NH3+])C1=O	229233071	344586850	/nfs/dbraw/zinc/58/68/50/344586850.db2.gz	TYLIZHMHMJPKOU-BQBZGAKWSA-N	0	0	154.213	0.121	10	30		ACEERN
C=C[C@H](C)N1CC[C@@H]([NH3+])C1=O	229233050	344586864	/nfs/dbraw/zinc/58/68/64/344586864.db2.gz	TYLIZHMHMJPKOU-NKWVEPMBSA-N	0	0	154.213	0.121	10	30		ACEERN
C=C[C@@H](C)N1CCC(=O)CC1=O	229231195	344586947	/nfs/dbraw/zinc/58/69/47/344586947.db2.gz	AGZXYCGFYIULNL-SSDOTTSWSA-N	0	0	167.208	0.752	10	30		ACEERN
C=C[C@H](C)N1CC[C@@H]([NH2+]C)C1=O	229233235	344586987	/nfs/dbraw/zinc/58/69/87/344586987.db2.gz	RTMDJGRYJXMFJD-JGVFFNPUSA-N	0	0	168.240	0.381	10	30		ACEERN
C=C[C@H](C)N1CCC(=O)C1=O	229231125	344586999	/nfs/dbraw/zinc/58/69/99/344586999.db2.gz	ONRKSTUTQPMNNY-LURJTMIESA-N	0	0	153.181	0.362	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@H]1C	229266986	344588337	/nfs/dbraw/zinc/58/83/37/344588337.db2.gz	ZOMNRMHQTDQCCM-VQVTYTSYSA-N	0	0	124.187	0.108	10	30		ACEERN
C=C[C@H](C)NC(=O)c1nc(C)n[nH]1	229270489	344588347	/nfs/dbraw/zinc/58/83/47/344588347.db2.gz	RNIJBSRAFXMDDB-YFKPBYRVSA-N	0	0	180.211	0.417	10	30		ACEERN
C=C[C@H](NN)[C@H]1C[C@@H]1C	229263212	344588367	/nfs/dbraw/zinc/58/83/67/344588367.db2.gz	QSYCHLXWZHOSBH-ACZMJKKPSA-N	0	0	126.203	0.660	10	30		ACEERN
C=C[C@H](NN)[C@H]1C[C@H]1C	229263203	344588384	/nfs/dbraw/zinc/58/83/84/344588384.db2.gz	QSYCHLXWZHOSBH-VQVTYTSYSA-N	0	0	126.203	0.660	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1C[C@@H]1C	229265475	344588428	/nfs/dbraw/zinc/58/84/28/344588428.db2.gz	XHYSNKARAQRQJR-YIZRAAEISA-N	0	0	152.241	0.888	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1nc(C)n[nH]1	229270480	344588439	/nfs/dbraw/zinc/58/84/39/344588439.db2.gz	RNIJBSRAFXMDDB-RXMQYKEDSA-N	0	0	180.211	0.417	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@H]1C	229267004	344588473	/nfs/dbraw/zinc/58/84/73/344588473.db2.gz	ZOMNRMHQTDQCCM-QYNIQEEDSA-N	0	0	124.187	0.108	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1c(N)n[nH]c1C	229268334	344588476	/nfs/dbraw/zinc/58/84/76/344588476.db2.gz	MORHFXKHAXUEQZ-RXMQYKEDSA-N	0	0	194.238	0.605	10	30		ACEERN
C=C[C@H](NN)[C@@H]1C[C@@H]1C	229263238	344588511	/nfs/dbraw/zinc/58/85/11/344588511.db2.gz	QSYCHLXWZHOSBH-XVMARJQXSA-N	0	0	126.203	0.660	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1C[C@@H]1C	229265488	344588544	/nfs/dbraw/zinc/58/85/44/344588544.db2.gz	XHYSNKARAQRQJR-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@@H]1C	229266996	344588555	/nfs/dbraw/zinc/58/85/55/344588555.db2.gz	ZOMNRMHQTDQCCM-ACZMJKKPSA-N	0	0	124.187	0.108	10	30		ACEERN
C=C[C@H](NN)[C@@H]1C[C@H]1C	229263226	344588566	/nfs/dbraw/zinc/58/85/66/344588566.db2.gz	QSYCHLXWZHOSBH-QYNIQEEDSA-N	0	0	126.203	0.660	10	30		ACEERN
C=C[C@H](C)NC(=O)c1c(N)n[nH]c1C	229268345	344588619	/nfs/dbraw/zinc/58/86/19/344588619.db2.gz	MORHFXKHAXUEQZ-YFKPBYRVSA-N	0	0	194.238	0.605	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@@H]1C	229267014	344588628	/nfs/dbraw/zinc/58/86/28/344588628.db2.gz	ZOMNRMHQTDQCCM-XVMARJQXSA-N	0	0	124.187	0.108	10	30		ACEERN
C=C(C)[C@@H](COCC)NN	229283662	344588937	/nfs/dbraw/zinc/58/89/37/344588937.db2.gz	VJUNLQHQHCWERK-SSDOTTSWSA-N	0	0	144.218	0.431	10	30		ACEERN
C=C[C@@H](C)n1c(=O)[nH][nH]c1=S	229280064	344589053	/nfs/dbraw/zinc/58/90/53/344589053.db2.gz	QOCQQUYUGZJWLZ-SCSAIBSYSA-N	0	0	171.225	0.607	10	30		ACEERN
C=C(C)[C@H](COCC)NN	229283673	344589070	/nfs/dbraw/zinc/58/90/70/344589070.db2.gz	VJUNLQHQHCWERK-ZETCQYMHSA-N	0	0	144.218	0.431	10	30		ACEERN
C=C[C@@H](C)N1CCC(=O)NC1=O	229298534	344589510	/nfs/dbraw/zinc/58/95/10/344589510.db2.gz	KPACPZHSNZWOHV-ZCFIWIBFSA-N	0	0	168.196	0.503	10	30		ACEERN
C=C[C@@H](C)N1C[C@H](C)C(=O)NC1=O	229298569	344589643	/nfs/dbraw/zinc/58/96/43/344589643.db2.gz	ITXFVHKBAYJNGG-NKWVEPMBSA-N	0	0	182.223	0.749	10	30		ACEERN
C=C[C@H](C)N1C[C@H](C)C(=O)NC1=O	229298564	344589654	/nfs/dbraw/zinc/58/96/54/344589654.db2.gz	ITXFVHKBAYJNGG-BQBZGAKWSA-N	0	0	182.223	0.749	10	30		ACEERN
C=C[C@@H](C)Nc1n[nH]c(N)n1	229298173	344589689	/nfs/dbraw/zinc/58/96/89/344589689.db2.gz	IOPVIRWHRJIFHO-SCSAIBSYSA-N	0	0	153.189	0.373	10	30		ACEERN
C#CCNc1ncnc(Cl)c1C=O	229299621	344589700	/nfs/dbraw/zinc/58/97/00/344589700.db2.gz	PKLWFKZXYCEIMN-UHFFFAOYSA-N	0	0	195.609	0.988	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)NC1=O	229298514	344589709	/nfs/dbraw/zinc/58/97/09/344589709.db2.gz	WFSKLPNHMPQKDB-RXMQYKEDSA-N	0	0	154.169	0.113	10	30		ACEERN
C=C[C@H](C)N1CCC(=O)NC1=O	229298524	344589714	/nfs/dbraw/zinc/58/97/14/344589714.db2.gz	KPACPZHSNZWOHV-LURJTMIESA-N	0	0	168.196	0.503	10	30		ACEERN
C=C[C@H](C)N1C[C@@H](C)C(=O)NC1=O	229298547	344589732	/nfs/dbraw/zinc/58/97/32/344589732.db2.gz	ITXFVHKBAYJNGG-RQJHMYQMSA-N	0	0	182.223	0.749	10	30		ACEERN
C=C[C@H](C)NC(=O)CS	229297308	344589749	/nfs/dbraw/zinc/58/97/49/344589749.db2.gz	HLFMMSJUSUVIHP-YFKPBYRVSA-N	0	0	145.227	0.607	10	30		ACEERN
C=C[C@H](C)Nc1n[nH]c(N)n1	229298185	344589752	/nfs/dbraw/zinc/58/97/52/344589752.db2.gz	IOPVIRWHRJIFHO-BYPYZUCNSA-N	0	0	153.189	0.373	10	30		ACEERN
C=C[C@@H](C)N1C[C@@H](C)C(=O)NC1=O	229298555	344589760	/nfs/dbraw/zinc/58/97/60/344589760.db2.gz	ITXFVHKBAYJNGG-RNFRBKRXSA-N	0	0	182.223	0.749	10	30		ACEERN
C=C[C@@H](C)NC(=O)CS	229297298	344589765	/nfs/dbraw/zinc/58/97/65/344589765.db2.gz	HLFMMSJUSUVIHP-RXMQYKEDSA-N	0	0	145.227	0.607	10	30		ACEERN
C=C[C@H](C)N1CC(=O)NC1=O	229298505	344589771	/nfs/dbraw/zinc/58/97/71/344589771.db2.gz	WFSKLPNHMPQKDB-YFKPBYRVSA-N	0	0	154.169	0.113	10	30		ACEERN
C=C[C@@H](C)N1CCNC1=O	229303817	344590206	/nfs/dbraw/zinc/59/02/06/344590206.db2.gz	WZEYNISVNIVRMK-ZCFIWIBFSA-N	0	0	140.186	0.586	10	30		ACEERN
C=C[C@H](C)N1CCNC1=O	229303806	344590330	/nfs/dbraw/zinc/59/03/30/344590330.db2.gz	WZEYNISVNIVRMK-LURJTMIESA-N	0	0	140.186	0.586	10	30		ACEERN
C=C[C@@H](C)N1CCCNC1=O	229303840	344590351	/nfs/dbraw/zinc/59/03/51/344590351.db2.gz	LTDRISSTRVEXBV-SSDOTTSWSA-N	0	0	154.213	0.976	10	30		ACEERN
C=C[C@H](C)N1CCCNC1=O	229303830	344590372	/nfs/dbraw/zinc/59/03/72/344590372.db2.gz	LTDRISSTRVEXBV-ZETCQYMHSA-N	0	0	154.213	0.976	10	30		ACEERN
C#CC(=O)N1CCC([C@H](C)O)CC1	229325064	344591203	/nfs/dbraw/zinc/59/12/03/344591203.db2.gz	MBPOIERZIDJQRZ-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC(=O)N1CCC([C@@H](C)O)CC1	229325052	344591225	/nfs/dbraw/zinc/59/12/25/344591225.db2.gz	MBPOIERZIDJQRZ-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCCCNC(=O)C#C	229328051	344591725	/nfs/dbraw/zinc/59/17/25/344591725.db2.gz	PVPOKUXQUJVCMS-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
CC[C@@](C)(O)CN(C)CCC#N	229341692	344591789	/nfs/dbraw/zinc/59/17/89/344591789.db2.gz	KQXBAVYQTBKKGY-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CCN(CC#N)C[C@](C)(O)CC	229342061	344591948	/nfs/dbraw/zinc/59/19/48/344591948.db2.gz	BKILBDDSEJODTN-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CC[C@](C)(O)CN(C)CCC#N	229341709	344591965	/nfs/dbraw/zinc/59/19/65/344591965.db2.gz	KQXBAVYQTBKKGY-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CC[C@@](C)(O)CN1CCO[C@H](C#N)C1	229343173	344592065	/nfs/dbraw/zinc/59/20/65/344592065.db2.gz	DBKRJAUCMYEYOM-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
CCN(CC#N)C[C@@](C)(O)CC	229342048	344592171	/nfs/dbraw/zinc/59/21/71/344592171.db2.gz	BKILBDDSEJODTN-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CC[C@](C)(O)CN1CCO[C@H](C#N)C1	229343188	344592290	/nfs/dbraw/zinc/59/22/90/344592290.db2.gz	DBKRJAUCMYEYOM-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(C)=CCNC(=O)CS	229372951	344593079	/nfs/dbraw/zinc/59/30/79/344593079.db2.gz	YJHSFAGXRQHAKL-UHFFFAOYSA-N	0	0	159.254	0.999	10	30		ACEERN
CN[C@](C)(C#N)[C@H](C)OC	229397660	344593676	/nfs/dbraw/zinc/59/36/76/344593676.db2.gz	JZDZMTBULKOGMK-NKWVEPMBSA-N	0	0	142.202	0.523	10	30		ACEERN
C#C[C@](C)(O)[C@H](C)OC	229417346	344593948	/nfs/dbraw/zinc/59/39/48/344593948.db2.gz	RKAHWXAQOHKVRA-BQBZGAKWSA-N	0	0	128.171	0.406	10	30		ACEERN
C=C[C@@](C)(O)[C@@H](C)OC	229417656	344593963	/nfs/dbraw/zinc/59/39/63/344593963.db2.gz	IEBSFBPUTRTTJX-RNFRBKRXSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@@](C)(O)[C@H](C)OC	229417643	344594027	/nfs/dbraw/zinc/59/40/27/344594027.db2.gz	IEBSFBPUTRTTJX-NKWVEPMBSA-N	0	0	130.187	0.958	10	30		ACEERN
C#C[C@](C)(O)[C@@H](C)OC	229417359	344594163	/nfs/dbraw/zinc/59/41/63/344594163.db2.gz	RKAHWXAQOHKVRA-RQJHMYQMSA-N	0	0	128.171	0.406	10	30		ACEERN
C#C[C@@](C)(O)[C@H](C)OC	229417365	344594195	/nfs/dbraw/zinc/59/41/95/344594195.db2.gz	RKAHWXAQOHKVRA-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
C#C[C@@](C)(O)[C@@H](C)OC	229417378	344594343	/nfs/dbraw/zinc/59/43/43/344594343.db2.gz	RKAHWXAQOHKVRA-RNFRBKRXSA-N	0	0	128.171	0.406	10	30		ACEERN
C=C[C@](C)(O)[C@H](C)OC	229417626	344594380	/nfs/dbraw/zinc/59/43/80/344594380.db2.gz	IEBSFBPUTRTTJX-BQBZGAKWSA-N	0	0	130.187	0.958	10	30		ACEERN
C=C[C@](C)(O)[C@@H](C)OC	229417634	344594405	/nfs/dbraw/zinc/59/44/05/344594405.db2.gz	IEBSFBPUTRTTJX-RQJHMYQMSA-N	0	0	130.187	0.958	10	30		ACEERN
CO[C@H](C)[C@@](C)(O)[C@]1(C#N)CCOC1	229436337	344595418	/nfs/dbraw/zinc/59/54/18/344595418.db2.gz	DKYORIFSFDIFSJ-BBBLOLIVSA-N	0	0	199.250	0.703	10	30		ACEERN
C[C@@H](C#N)N[C@]1(C)CCOC1	229450987	344596161	/nfs/dbraw/zinc/59/61/61/344596161.db2.gz	KNRUZWRNUAJKJM-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)N[C@@]1(C)CCOC1	229450959	344596171	/nfs/dbraw/zinc/59/61/71/344596171.db2.gz	KNRUZWRNUAJKJM-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](C#N)N[C@@]1(C)CCOC1	229450968	344596173	/nfs/dbraw/zinc/59/61/73/344596173.db2.gz	KNRUZWRNUAJKJM-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)N[C@]1(C)CCOC1	229450979	344596181	/nfs/dbraw/zinc/59/61/81/344596181.db2.gz	KNRUZWRNUAJKJM-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CS/C(=N\C#N)N[C@]1(C)CCOC1	229465504	344596784	/nfs/dbraw/zinc/59/67/84/344596784.db2.gz	BYYIELMOOJKSHL-MRVPVSSYSA-N	0	0	199.279	0.955	10	30		ACEERN
CS/C(=N\C#N)N[C@@]1(C)CCOC1	229465495	344596794	/nfs/dbraw/zinc/59/67/94/344596794.db2.gz	BYYIELMOOJKSHL-QMMMGPOBSA-N	0	0	199.279	0.955	10	30		ACEERN
C[C@@]1(NC(=O)C2(C#N)CC2)CCOC1	229465173	344596929	/nfs/dbraw/zinc/59/69/29/344596929.db2.gz	HPDVUHRMFRJAGU-SECBINFHSA-N	0	0	194.234	0.585	10	30		ACEERN
C[C@]1(NC(=O)C2(C#N)CC2)CCOC1	229465161	344597024	/nfs/dbraw/zinc/59/70/24/344597024.db2.gz	HPDVUHRMFRJAGU-VIFPVBQESA-N	0	0	194.234	0.585	10	30		ACEERN
C[C@H]1C[C@H](C(=O)N[C@H](C)C#N)CO1	229498927	344598227	/nfs/dbraw/zinc/59/82/27/344598227.db2.gz	HORRTOPLJVVHHR-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)N[C@H](C)C#N)CO1	229498943	344598269	/nfs/dbraw/zinc/59/82/69/344598269.db2.gz	HORRTOPLJVVHHR-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@]1(NC(=O)CS)CCOC1	229500141	344598479	/nfs/dbraw/zinc/59/84/79/344598479.db2.gz	VDWBDLVWXLBOIT-SSDOTTSWSA-N	0	0	175.253	0.211	10	30		ACEERN
C[C@H]1CN([C@@H](C)C#N)CCC1=O	229504681	344598844	/nfs/dbraw/zinc/59/88/44/344598844.db2.gz	IMFAEFRELLEUSJ-YUMQZZPRSA-N	0	0	166.224	0.809	10	30		ACEERN
C=CC(=O)[C@@H](O)C(C)C	229508227	344598939	/nfs/dbraw/zinc/59/89/39/344598939.db2.gz	NDFDFNHGYXOGKB-ZETCQYMHSA-N	0	0	128.171	0.758	10	30		ACEERN
C#C[C@@H](NN)c1ccc(F)cn1	229530573	344600487	/nfs/dbraw/zinc/60/04/87/344600487.db2.gz	QOJTUVDHYFTPAG-SSDOTTSWSA-N	0	0	165.171	0.358	10	30		ACEERN
C#C[C@H](NN)c1ccc(F)cn1	229530564	344600651	/nfs/dbraw/zinc/60/06/51/344600651.db2.gz	QOJTUVDHYFTPAG-ZETCQYMHSA-N	0	0	165.171	0.358	10	30		ACEERN
C#C[C@@H](C)NCc1nccn1C	229530797	344600684	/nfs/dbraw/zinc/60/06/84/344600684.db2.gz	AEGUBJMPGGYURQ-MRVPVSSYSA-N	0	0	163.224	0.531	10	30		ACEERN
C#C[C@H](C)NCc1nccn1C	229530805	344600696	/nfs/dbraw/zinc/60/06/96/344600696.db2.gz	AEGUBJMPGGYURQ-QMMMGPOBSA-N	0	0	163.224	0.531	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(F)cn1	229531539	344600737	/nfs/dbraw/zinc/60/07/37/344600737.db2.gz	CNJMQSSFGJTABL-SECBINFHSA-N	0	0	179.198	0.748	10	30		ACEERN
C#C[C@H](NN)[C@H]1CSCCS1	229546828	344602051	/nfs/dbraw/zinc/60/20/51/344602051.db2.gz	GZYAXXQLSSGRRH-NKWVEPMBSA-N	0	0	188.321	0.300	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CSCCS1	229544176	344602266	/nfs/dbraw/zinc/60/22/66/344602266.db2.gz	HEZJMELIZPPZKO-RQJHMYQMSA-N	0	0	190.337	0.853	10	30		ACEERN
C#C[C@@H](CC)NN1CCOCC1	229550331	344602292	/nfs/dbraw/zinc/60/22/92/344602292.db2.gz	FYOQMCOFOHIPMI-VIFPVBQESA-N	0	0	168.240	0.235	10	30		ACEERN
Cc1ccoc1/C=N/NC(N)=S	229553809	344602615	/nfs/dbraw/zinc/60/26/15/344602615.db2.gz	CATDKJCTZMZZFA-RUDMXATFSA-N	0	0	183.236	0.755	10	30		ACEERN
C#C[C@H]([NH2+]C)[C@@H]1CC[C@@H](C)O1	229561324	344603843	/nfs/dbraw/zinc/60/38/43/344603843.db2.gz	NIEHVVLTRXBFSR-VGMNWLOBSA-N	0	0	153.225	0.775	10	30		ACEERN
C#C[C@H]([NH2+]C)[C@H]1CC[C@@H](C)O1	229561338	344604002	/nfs/dbraw/zinc/60/40/02/344604002.db2.gz	NIEHVVLTRXBFSR-HRDYMLBCSA-N	0	0	153.225	0.775	10	30		ACEERN
C#C[C@H](CC)N1CCNC[C@@H]1C#N	229562610	344604533	/nfs/dbraw/zinc/60/45/33/344604533.db2.gz	IRVAGYPSSXVJRT-ZJUUUORDSA-N	0	0	177.251	0.196	10	30		ACEERN
C#C[C@H]([NH3+])[C@H]1OCC[C@@H]1C	229565582	344604910	/nfs/dbraw/zinc/60/49/10/344604910.db2.gz	MASASCCYHJGFPR-FXQIFTODSA-N	0	0	139.198	0.372	10	30		ACEERN
C#C[C@H]([NH3+])[C@@H]1OCC[C@H]1C	229565588	344605098	/nfs/dbraw/zinc/60/50/98/344605098.db2.gz	MASASCCYHJGFPR-GJMOJQLCSA-N	0	0	139.198	0.372	10	30		ACEERN
C#C[C@H]([NH3+])[C@H]1OCC[C@H]1C	229565575	344605135	/nfs/dbraw/zinc/60/51/35/344605135.db2.gz	MASASCCYHJGFPR-CSMHCCOUSA-N	0	0	139.198	0.372	10	30		ACEERN
C#C[C@H]([NH3+])[C@@H]1OCC[C@@H]1C	229565594	344605187	/nfs/dbraw/zinc/60/51/87/344605187.db2.gz	MASASCCYHJGFPR-BIIVOSGPSA-N	0	0	139.198	0.372	10	30		ACEERN
C=C[C@H](NN)[C@@]1(C)CCCO1	229577221	344605824	/nfs/dbraw/zinc/60/58/24/344605824.db2.gz	HEUUUJCPBZMZBJ-JGVFFNPUSA-N	0	0	156.229	0.573	10	30		ACEERN
C#C[C@@H](NN)[C@@]1(C)CCCO1	229579574	344606365	/nfs/dbraw/zinc/60/63/65/344606365.db2.gz	IQVFCBZDKGOSSP-HTQZYQBOSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C[C@@H](NN)[C@@]1(C)CCCO1	229577233	344606391	/nfs/dbraw/zinc/60/63/91/344606391.db2.gz	HEUUUJCPBZMZBJ-HTQZYQBOSA-N	0	0	156.229	0.573	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)CCCO1	229579561	344606720	/nfs/dbraw/zinc/60/67/20/344606720.db2.gz	IQVFCBZDKGOSSP-JGVFFNPUSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)CCCO1	229579567	344606723	/nfs/dbraw/zinc/60/67/23/344606723.db2.gz	IQVFCBZDKGOSSP-YUMQZZPRSA-N	0	0	154.213	0.021	10	30		ACEERN
C#C[C@@H](NN)[C@]1(C)CCCO1	229579581	344606741	/nfs/dbraw/zinc/60/67/41/344606741.db2.gz	IQVFCBZDKGOSSP-SFYZADRCSA-N	0	0	154.213	0.021	10	30		ACEERN
C=C[C@@H](NN)[C@]1(C)CCCO1	229577241	344606767	/nfs/dbraw/zinc/60/67/67/344606767.db2.gz	HEUUUJCPBZMZBJ-SFYZADRCSA-N	0	0	156.229	0.573	10	30		ACEERN
N#CCNC[C@@H]1CSCCS1	229603132	344606884	/nfs/dbraw/zinc/60/68/84/344606884.db2.gz	ILRWLVKFAHVYON-SSDOTTSWSA-N	0	0	188.321	0.948	10	30		ACEERN
C#C[C@@H](NN)c1c(F)cccc1OC	229611215	344607088	/nfs/dbraw/zinc/60/70/88/344607088.db2.gz	IUXMWDCVKBIZGQ-MRVPVSSYSA-N	0	0	194.209	0.972	10	30		ACEERN
C=C(C)[C@H](NN)c1ncc[nH]1	229608824	344607262	/nfs/dbraw/zinc/60/72/62/344607262.db2.gz	RKHGKRPIAHJRRV-LURJTMIESA-N	0	0	152.201	0.490	10	30		ACEERN
C#C[C@H](NN)c1ccc(Cl)cn1	229592301	344607270	/nfs/dbraw/zinc/60/72/70/344607270.db2.gz	ONFDGLWGAAVBQO-ZETCQYMHSA-N	0	0	181.626	0.873	10	30		ACEERN
C=C[C@@H](NN)c1ncc[nH]1	229602845	344607327	/nfs/dbraw/zinc/60/73/27/344607327.db2.gz	DYYGTDVVAMKYFG-RXMQYKEDSA-N	0	0	138.174	0.100	10	30		ACEERN
C#C[C@H](NN)c1ccc(Cl)nc1	229619458	344607625	/nfs/dbraw/zinc/60/76/25/344607625.db2.gz	VXAYGDNWZDISAL-ZETCQYMHSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@H](NN)c1cncs1	229633900	344608043	/nfs/dbraw/zinc/60/80/43/344608043.db2.gz	IJXRJDXAOPSHQR-YFKPBYRVSA-N	0	0	153.210	0.281	10	30		ACEERN
C#CC[C@H](NN)c1cncs1	229635160	344608172	/nfs/dbraw/zinc/60/81/72/344608172.db2.gz	ZFHUUYHWKKRMCY-LURJTMIESA-N	0	0	167.237	0.671	10	30		ACEERN
C#CC[C@H](NN)C1(C)CC1	229627218	344608204	/nfs/dbraw/zinc/60/82/04/344608204.db2.gz	PKOZVVLUBJVVAE-ZETCQYMHSA-N	0	0	138.214	0.642	10	30		ACEERN
C#CC[C@@H](NN)C1(C)CC1	229627209	344608211	/nfs/dbraw/zinc/60/82/11/344608211.db2.gz	PKOZVVLUBJVVAE-SSDOTTSWSA-N	0	0	138.214	0.642	10	30		ACEERN
C#C[C@H](CC1CC1)NN	229640433	344608326	/nfs/dbraw/zinc/60/83/26/344608326.db2.gz	NSKMKEFEDKXPBV-SSDOTTSWSA-N	0	0	124.187	0.252	10	30		ACEERN
C#CC[C@@H](NN)c1cncs1	229635168	344608359	/nfs/dbraw/zinc/60/83/59/344608359.db2.gz	ZFHUUYHWKKRMCY-ZCFIWIBFSA-N	0	0	167.237	0.671	10	30		ACEERN
C#C[C@@H](NN)c1cncs1	229633907	344608380	/nfs/dbraw/zinc/60/83/80/344608380.db2.gz	IJXRJDXAOPSHQR-RXMQYKEDSA-N	0	0	153.210	0.281	10	30		ACEERN
C[C@](N)(C#N)[C@@H]1CCOC1	229646818	344608579	/nfs/dbraw/zinc/60/85/79/344608579.db2.gz	SUALSNJQIKNINF-RQJHMYQMSA-N	0	0	140.186	0.264	10	30		ACEERN
C[C@](N)(C#N)[C@H]1CCOC1	229646832	344608584	/nfs/dbraw/zinc/60/85/84/344608584.db2.gz	SUALSNJQIKNINF-BQBZGAKWSA-N	0	0	140.186	0.264	10	30		ACEERN
C[C@@](N)(C#N)[C@H]1CCOC1	229646823	344608617	/nfs/dbraw/zinc/60/86/17/344608617.db2.gz	SUALSNJQIKNINF-NKWVEPMBSA-N	0	0	140.186	0.264	10	30		ACEERN
CCN[C@@](C)(C#N)[C@H]1CCOC1	229647036	344608621	/nfs/dbraw/zinc/60/86/21/344608621.db2.gz	BNHBTAAMCFEFKT-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
CN[C@](C)(C#N)[C@H]1CCOC1	229646971	344608628	/nfs/dbraw/zinc/60/86/28/344608628.db2.gz	FBYZYVVOWSJKFB-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@](C)(C#N)[C@@H]1CCOC1	229646954	344608632	/nfs/dbraw/zinc/60/86/32/344608632.db2.gz	FBYZYVVOWSJKFB-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C#C[C@@H](NN)c1cscn1	229646894	344608666	/nfs/dbraw/zinc/60/86/66/344608666.db2.gz	PTGUMSCCVPVYHT-RXMQYKEDSA-N	0	0	153.210	0.281	10	30		ACEERN
CN[C@@](C)(C#N)[C@@H]1CCOC1	229646943	344608677	/nfs/dbraw/zinc/60/86/77/344608677.db2.gz	FBYZYVVOWSJKFB-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@@](C)(C#N)[C@@H]1CCOC1	229647018	344608680	/nfs/dbraw/zinc/60/86/80/344608680.db2.gz	BNHBTAAMCFEFKT-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
CN[C@@](C)(C#N)[C@H]1CCOC1	229646962	344608684	/nfs/dbraw/zinc/60/86/84/344608684.db2.gz	FBYZYVVOWSJKFB-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@@](N)(C#N)[C@@H]1CCOC1	229646808	344608705	/nfs/dbraw/zinc/60/87/05/344608705.db2.gz	SUALSNJQIKNINF-RNFRBKRXSA-N	0	0	140.186	0.264	10	30		ACEERN
CCN[C@](C)(C#N)[C@H]1CCOC1	229647042	344608709	/nfs/dbraw/zinc/60/87/09/344608709.db2.gz	BNHBTAAMCFEFKT-DTWKUNHWSA-N	0	0	168.240	0.915	10	30		ACEERN
C=C[C@H](NN)c1cscn1	229645389	344608716	/nfs/dbraw/zinc/60/87/16/344608716.db2.gz	SVMDOTNXUBMJDT-YFKPBYRVSA-N	0	0	155.226	0.834	10	30		ACEERN
C#CC[C@@H](NN)c1cscn1	229647925	344608731	/nfs/dbraw/zinc/60/87/31/344608731.db2.gz	IQZUYCQBUSJYIM-ZCFIWIBFSA-N	0	0	167.237	0.671	10	30		ACEERN
C#C[C@H](NN)c1cscn1	229646885	344608764	/nfs/dbraw/zinc/60/87/64/344608764.db2.gz	PTGUMSCCVPVYHT-YFKPBYRVSA-N	0	0	153.210	0.281	10	30		ACEERN
CCN[C@](C)(C#N)[C@@H]1CCOC1	229647025	344608780	/nfs/dbraw/zinc/60/87/80/344608780.db2.gz	BNHBTAAMCFEFKT-RKDXNWHRSA-N	0	0	168.240	0.915	10	30		ACEERN
C#CC[C@H](NN)c1cscn1	229647919	344608783	/nfs/dbraw/zinc/60/87/83/344608783.db2.gz	IQZUYCQBUSJYIM-LURJTMIESA-N	0	0	167.237	0.671	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCCS1	229666822	344610030	/nfs/dbraw/zinc/61/00/30/344610030.db2.gz	FKIFKBNPNWHCJM-RNFRBKRXSA-N	0	0	156.254	0.347	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCCS1	229666810	344610063	/nfs/dbraw/zinc/61/00/63/344610063.db2.gz	FKIFKBNPNWHCJM-RQJHMYQMSA-N	0	0	156.254	0.347	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CCCS1	229668405	344610559	/nfs/dbraw/zinc/61/05/59/344610559.db2.gz	FPFMOITWGCUJPD-HTQZYQBOSA-N	0	0	170.281	0.737	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CCCS1	229668394	344610634	/nfs/dbraw/zinc/61/06/34/344610634.db2.gz	FPFMOITWGCUJPD-SFYZADRCSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCCCS1	229676742	344611306	/nfs/dbraw/zinc/61/13/06/344611306.db2.gz	ZOSBFTBDVGJTMJ-SFYZADRCSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCCCS1	229676749	344611315	/nfs/dbraw/zinc/61/13/15/344611315.db2.gz	ZOSBFTBDVGJTMJ-JGVFFNPUSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCCCS1	229676734	344611316	/nfs/dbraw/zinc/61/13/16/344611316.db2.gz	ZOSBFTBDVGJTMJ-YUMQZZPRSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCCCS1	229676758	344611326	/nfs/dbraw/zinc/61/13/26/344611326.db2.gz	ZOSBFTBDVGJTMJ-HTQZYQBOSA-N	0	0	170.281	0.737	10	30		ACEERN
C#C[C@@H](NN)[C@@]1(C)CCCCO1	229685505	344611781	/nfs/dbraw/zinc/61/17/81/344611781.db2.gz	CPTCPMZAYZLQQV-RKDXNWHRSA-N	0	0	168.240	0.411	10	30		ACEERN
C#CC[C@@H](NN)[C@@]1(C)CCCCO1	229686969	344611790	/nfs/dbraw/zinc/61/17/90/344611790.db2.gz	AVYBJOKZYCGYFK-NXEZZACHSA-N	0	0	182.267	0.801	10	30		ACEERN
C#C[C@H](NN)c1ccc(OC)cc1F	229696202	344611837	/nfs/dbraw/zinc/61/18/37/344611837.db2.gz	CKZXAKYFNSCVCY-JTQLQIEISA-N	0	0	194.209	0.972	10	30		ACEERN
C#CC[C@H](NN)[C@@]1(C)CCCCO1	229686986	344611874	/nfs/dbraw/zinc/61/18/74/344611874.db2.gz	AVYBJOKZYCGYFK-VHSXEESVSA-N	0	0	182.267	0.801	10	30		ACEERN
C#C[C@@H](NN)[C@]1(C)CCCCO1	229685515	344611892	/nfs/dbraw/zinc/61/18/92/344611892.db2.gz	CPTCPMZAYZLQQV-BDAKNGLRSA-N	0	0	168.240	0.411	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)CCCCO1	229685489	344611909	/nfs/dbraw/zinc/61/19/09/344611909.db2.gz	CPTCPMZAYZLQQV-DTWKUNHWSA-N	0	0	168.240	0.411	10	30		ACEERN
C#C[C@@H](NN)c1ccc(OC)cc1F	229696206	344611922	/nfs/dbraw/zinc/61/19/22/344611922.db2.gz	CKZXAKYFNSCVCY-SNVBAGLBSA-N	0	0	194.209	0.972	10	30		ACEERN
C#C[C@@H](NN)c1ncccc1F	229704981	344612189	/nfs/dbraw/zinc/61/21/89/344612189.db2.gz	IEYAMLXSOKOBPW-SSDOTTSWSA-N	0	0	165.171	0.358	10	30		ACEERN
C#C[C@](C)(O)[C@H]1CCOC1	229703284	344612224	/nfs/dbraw/zinc/61/22/24/344612224.db2.gz	AUXSWCGRPQWURF-YUMQZZPRSA-N	0	0	140.182	0.407	10	30		ACEERN
C=C(C)[C@@H](NN)c1nccn1C	229710633	344612818	/nfs/dbraw/zinc/61/28/18/344612818.db2.gz	MQKKFNNHWQMEPI-SSDOTTSWSA-N	0	0	166.228	0.501	10	30		ACEERN
C=C[C@@H](NN)c1nccn1C	229708407	344612598	/nfs/dbraw/zinc/61/25/98/344612598.db2.gz	XPFBIFOJAFUSNA-ZCFIWIBFSA-N	0	0	152.201	0.111	10	30		ACEERN
C#C[C@H](NN)c1ccncc1F	229714448	344612638	/nfs/dbraw/zinc/61/26/38/344612638.db2.gz	ZNPWBGLZHCBNBT-QMMMGPOBSA-N	0	0	165.171	0.358	10	30		ACEERN
C=C(C)[C@H](NN)c1nccn1C	229710626	344612807	/nfs/dbraw/zinc/61/28/07/344612807.db2.gz	MQKKFNNHWQMEPI-ZETCQYMHSA-N	0	0	166.228	0.501	10	30		ACEERN
C=C[C@H](NN)c1nccn1C	229708398	344612830	/nfs/dbraw/zinc/61/28/30/344612830.db2.gz	XPFBIFOJAFUSNA-LURJTMIESA-N	0	0	152.201	0.111	10	30		ACEERN
C#C[C@@H](NN)c1ccncc1F	229714455	344612866	/nfs/dbraw/zinc/61/28/66/344612866.db2.gz	ZNPWBGLZHCBNBT-MRVPVSSYSA-N	0	0	165.171	0.358	10	30		ACEERN
CC[C@@H]1CN(CC#N)CCC1=O	229756299	344614591	/nfs/dbraw/zinc/61/45/91/344614591.db2.gz	YJIKCTOWOWLIJK-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
CC[C@H]1CN(CC#N)CCC1=O	229756307	344614718	/nfs/dbraw/zinc/61/47/18/344614718.db2.gz	YJIKCTOWOWLIJK-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
CC#CC[C@H](NN)c1ncc(C)cn1	229760438	344615046	/nfs/dbraw/zinc/61/50/46/344615046.db2.gz	XEOBFVOHUNWTMS-VIFPVBQESA-N	0	0	190.250	0.703	10	30		ACEERN
C#C[C@@H](NN)c1ccncc1C	229765296	344615408	/nfs/dbraw/zinc/61/54/08/344615408.db2.gz	ZWRXAGPYSLEUCY-SECBINFHSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@H](NN)c1ccncc1C	229765290	344615481	/nfs/dbraw/zinc/61/54/81/344615481.db2.gz	ZWRXAGPYSLEUCY-VIFPVBQESA-N	0	0	161.208	0.528	10	30		ACEERN
C#CC[C@@H](NN)c1ccncc1C	229766023	344615548	/nfs/dbraw/zinc/61/55/48/344615548.db2.gz	MKAPTKKKIBTJBD-SNVBAGLBSA-N	0	0	175.235	0.918	10	30		ACEERN
CC#CC[C@H](NN)C(F)F	229800658	344615854	/nfs/dbraw/zinc/61/58/54/344615854.db2.gz	LVVIPNXPLKKIOU-YFKPBYRVSA-N	0	0	148.156	0.497	10	30		ACEERN
C=C[C@@H](NN)C(F)F	229799849	344615975	/nfs/dbraw/zinc/61/59/75/344615975.db2.gz	QDFGBHOUJDFXMC-GSVOUGTGSA-N	0	0	122.118	0.269	10	30		ACEERN
C#C[C@H](NN)c1cc(F)ccc1N	229780470	344616000	/nfs/dbraw/zinc/61/60/00/344616000.db2.gz	WCICBTDUKPCXQM-VIFPVBQESA-N	0	0	179.198	0.546	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1cn[nH]c1	229783206	344616004	/nfs/dbraw/zinc/61/60/04/344616004.db2.gz	IAIYEWDTBHNMTI-SSDOTTSWSA-N	0	0	177.207	0.610	10	30		ACEERN
C#C[C@@H](NN)c1cc(F)ccc1N	229780477	344616038	/nfs/dbraw/zinc/61/60/38/344616038.db2.gz	WCICBTDUKPCXQM-SECBINFHSA-N	0	0	179.198	0.546	10	30		ACEERN
C=C[C@H](NN)C(F)F	229799844	344616042	/nfs/dbraw/zinc/61/60/42/344616042.db2.gz	QDFGBHOUJDFXMC-VKHMYHEASA-N	0	0	122.118	0.269	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1cn[nH]c1	229783197	344616094	/nfs/dbraw/zinc/61/60/94/344616094.db2.gz	IAIYEWDTBHNMTI-ZETCQYMHSA-N	0	0	177.207	0.610	10	30		ACEERN
N#CCS(=O)(=O)NC1CC=CC1	229789158	344616130	/nfs/dbraw/zinc/61/61/30/344616130.db2.gz	BJKIAZQQSDWUQZ-UHFFFAOYSA-N	0	0	186.236	0.148	10	30		ACEERN
N/C(=N\O)NC1(C(F)(F)F)CC1	229793094	344616133	/nfs/dbraw/zinc/61/61/33/344616133.db2.gz	YRZNELXNEUFGPA-UHFFFAOYSA-N	0	0	183.133	0.375	10	30		ACEERN
CC#CC[C@@H](NN)C(F)F	229800653	344616143	/nfs/dbraw/zinc/61/61/43/344616143.db2.gz	LVVIPNXPLKKIOU-RXMQYKEDSA-N	0	0	148.156	0.497	10	30		ACEERN
C#C[C@H](NN)C(F)(F)Cl	229807049	344616387	/nfs/dbraw/zinc/61/63/87/344616387.db2.gz	IDEZCKWHEQMIKU-VKHMYHEASA-N	0	0	154.547	0.283	10	30		ACEERN
C#CC[C@@H](NN)C(F)(F)Cl	229808292	344616449	/nfs/dbraw/zinc/61/64/49/344616449.db2.gz	GTGACESSMYHEAN-SCSAIBSYSA-N	0	0	168.574	0.673	10	30		ACEERN
C#CC[C@@H](NN)C(F)F	229802608	344616451	/nfs/dbraw/zinc/61/64/51/344616451.db2.gz	TXIWBJSCHOJJMP-SCSAIBSYSA-N	0	0	134.129	0.107	10	30		ACEERN
CC(C)NC(=NN)c1cncnc1	229816712	344616847	/nfs/dbraw/zinc/61/68/47/344616847.db2.gz	YUOZXGGRCXGFPH-UHFFFAOYSA-N	0	0	179.227	0.095	10	30		ACEERN
C#CCCCN1CCC(=O)C1	229815123	344616905	/nfs/dbraw/zinc/61/69/05/344616905.db2.gz	DIIQEMOSOROBBA-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C#C[C@@H](NN)c1ncc(C)cc1C	229824364	344617156	/nfs/dbraw/zinc/61/71/56/344617156.db2.gz	HFUXQVNZYFSZSZ-SECBINFHSA-N	0	0	175.235	0.836	10	30		ACEERN
C#C[C@H](NN)c1ncc(C)cc1C	229824359	344617201	/nfs/dbraw/zinc/61/72/01/344617201.db2.gz	HFUXQVNZYFSZSZ-VIFPVBQESA-N	0	0	175.235	0.836	10	30		ACEERN
C=CC(=O)c1cncnc1	229824164	344617246	/nfs/dbraw/zinc/61/72/46/344617246.db2.gz	DWVHABVCYBGQDR-UHFFFAOYSA-N	0	0	134.138	0.845	10	30		ACEERN
C#CCCCn1cc[nH]c1=O	229820797	344617265	/nfs/dbraw/zinc/61/72/65/344617265.db2.gz	UHYKADCGPCGMTP-UHFFFAOYSA-N	0	0	150.181	0.590	10	30		ACEERN
C=C=CC(=O)c1cncnc1	229823256	344617276	/nfs/dbraw/zinc/61/72/76/344617276.db2.gz	MFMICXCCSZSMGR-UHFFFAOYSA-N	0	0	146.149	0.683	10	30		ACEERN
C#CCCCN1CCNC1=O	229820773	344617319	/nfs/dbraw/zinc/61/73/19/344617319.db2.gz	AMPPCJMXNOESBH-UHFFFAOYSA-N	0	0	152.197	0.425	10	30		ACEERN
O=C(C1=CCCO1)c1cncnc1	229825475	344617751	/nfs/dbraw/zinc/61/77/51/344617751.db2.gz	JCCHNNKGXIQAEU-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
C=C[C@H](NN)c1cncnc1	229843320	344618064	/nfs/dbraw/zinc/61/80/64/344618064.db2.gz	XULCGJGOWCKNCZ-ZETCQYMHSA-N	0	0	150.185	0.167	10	30		ACEERN
C#CCCCNC(=O)C#CC	229857189	344618075	/nfs/dbraw/zinc/61/80/75/344618075.db2.gz	CXLGVWVVADOSFR-UHFFFAOYSA-N	0	0	149.193	0.539	10	30		ACEERN
C#CCC[C@H](O)c1cncnc1	229839269	344618079	/nfs/dbraw/zinc/61/80/79/344618079.db2.gz	NAAMBEXDQCIMKD-VIFPVBQESA-N	0	0	162.192	0.923	10	30		ACEERN
CC#CC[C@H](NN)c1cncnc1	229842121	344618085	/nfs/dbraw/zinc/61/80/85/344618085.db2.gz	QUFJVKJKEZVZCQ-VIFPVBQESA-N	0	0	176.223	0.394	10	30		ACEERN
C#C[C@H](CC)N1CCC(=O)C1=O	229861421	344618164	/nfs/dbraw/zinc/61/81/64/344618164.db2.gz	KPEHYAITRDYICV-SSDOTTSWSA-N	0	0	165.192	0.200	10	30		ACEERN
C#C[C@H](CC)N1CCC(=O)CC1=O	229861434	344618209	/nfs/dbraw/zinc/61/82/09/344618209.db2.gz	CFVNVYXHWTTXME-MRVPVSSYSA-N	0	0	179.219	0.590	10	30		ACEERN
C#CC[C@@H](NN)c1cncnc1	229841917	344618214	/nfs/dbraw/zinc/61/82/14/344618214.db2.gz	AYHQWROSDDPDJP-MRVPVSSYSA-N	0	0	162.196	0.004	10	30		ACEERN
C#CCC[C@@H](O)c1cncnc1	229839262	344618218	/nfs/dbraw/zinc/61/82/18/344618218.db2.gz	NAAMBEXDQCIMKD-SECBINFHSA-N	0	0	162.192	0.923	10	30		ACEERN
C#C[C@@H](CC)N1CCC(=O)C1=O	229861416	344618238	/nfs/dbraw/zinc/61/82/38/344618238.db2.gz	KPEHYAITRDYICV-ZETCQYMHSA-N	0	0	165.192	0.200	10	30		ACEERN
C#CC[C@H](NN)c1cncnc1	229841920	344618268	/nfs/dbraw/zinc/61/82/68/344618268.db2.gz	AYHQWROSDDPDJP-QMMMGPOBSA-N	0	0	162.196	0.004	10	30		ACEERN
C#C[C@@H](CC)N1CCC(=O)CC1=O	229861430	344618320	/nfs/dbraw/zinc/61/83/20/344618320.db2.gz	CFVNVYXHWTTXME-QMMMGPOBSA-N	0	0	179.219	0.590	10	30		ACEERN
CC#CC[C@@H](NN)c1cncnc1	229842116	344618324	/nfs/dbraw/zinc/61/83/24/344618324.db2.gz	QUFJVKJKEZVZCQ-SECBINFHSA-N	0	0	176.223	0.394	10	30		ACEERN
C=C[C@@H](NN)c1cncnc1	229843314	344618359	/nfs/dbraw/zinc/61/83/59/344618359.db2.gz	XULCGJGOWCKNCZ-SSDOTTSWSA-N	0	0	150.185	0.167	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1cc(N)c[nH]1	229859161	344618387	/nfs/dbraw/zinc/61/83/87/344618387.db2.gz	ZCCHVEHOJIXOTN-QMMMGPOBSA-N	0	0	191.234	0.739	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1cc(N)c[nH]1	229859167	344618393	/nfs/dbraw/zinc/61/83/93/344618393.db2.gz	ZCCHVEHOJIXOTN-MRVPVSSYSA-N	0	0	191.234	0.739	10	30		ACEERN
C#C[C@H](CC)N1CCC(=O)NC1=O	229891730	344618505	/nfs/dbraw/zinc/61/85/05/344618505.db2.gz	XASINNLZUCCOAS-SSDOTTSWSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@H](CC)N1CCC(=O)C1	229861450	344618773	/nfs/dbraw/zinc/61/87/73/344618773.db2.gz	OQPCQODQWXVYLN-MRVPVSSYSA-N	0	0	151.209	0.673	10	30		ACEERN
C#C[C@@H](CCC)N1CCC(=O)NC1=O	229891844	344618761	/nfs/dbraw/zinc/61/87/61/344618761.db2.gz	HMMYXKGMNZBIFG-QMMMGPOBSA-N	0	0	194.234	0.730	10	30		ACEERN
C#C[C@@H](CC)N1CCC(=O)NC1=O	229891723	344618771	/nfs/dbraw/zinc/61/87/71/344618771.db2.gz	XASINNLZUCCOAS-ZETCQYMHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)C=C(C)C1=O	229863305	344618794	/nfs/dbraw/zinc/61/87/94/344618794.db2.gz	OTUOPQZJJFWTLT-QMMMGPOBSA-N	0	0	177.203	0.713	10	30		ACEERN
C#C[C@H](CC)N1C(=O)C=CC1=O	229863343	344618824	/nfs/dbraw/zinc/61/88/24/344618824.db2.gz	NBOOWJQAKNFCGO-SSDOTTSWSA-N	0	0	163.176	0.323	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)[C@@H](C)CO	229890283	344618806	/nfs/dbraw/zinc/61/88/06/344618806.db2.gz	XZTWJUPPKOFWDE-CSMHCCOUSA-N	0	0	184.239	0.279	10	30		ACEERN
C#C[C@@H](CC)N1CCC(=O)C1	229861446	344618818	/nfs/dbraw/zinc/61/88/18/344618818.db2.gz	OQPCQODQWXVYLN-QMMMGPOBSA-N	0	0	151.209	0.673	10	30		ACEERN
C#C[C@H](CC)N1CC(=O)CC1=O	229861442	344618837	/nfs/dbraw/zinc/61/88/37/344618837.db2.gz	UDHWEIQPRYXWEB-SSDOTTSWSA-N	0	0	165.192	0.200	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)[C@@H](C)CO	229890289	344618843	/nfs/dbraw/zinc/61/88/43/344618843.db2.gz	XZTWJUPPKOFWDE-GJMOJQLCSA-N	0	0	184.239	0.279	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)CSCC1=O	229916661	344620050	/nfs/dbraw/zinc/62/00/50/344620050.db2.gz	NMYNRFNJYRPCOZ-ZETCQYMHSA-N	0	0	197.259	0.500	10	30		ACEERN
C#C[C@H](CC)N1C(=O)CSCC1=O	229916666	344620099	/nfs/dbraw/zinc/62/00/99/344620099.db2.gz	NMYNRFNJYRPCOZ-SSDOTTSWSA-N	0	0	197.259	0.500	10	30		ACEERN
CC1C[C@H]2C(=O)N(CC=O)C(=O)[C@@H]2C1	229912890	344620113	/nfs/dbraw/zinc/62/01/13/344620113.db2.gz	IXSJXLARUFVVNX-HTQZYQBOSA-N	0	0	195.218	0.216	10	30		ACEERN
C#C[C@@H](CCC)N1C(=O)COCC1=O	229919206	344620130	/nfs/dbraw/zinc/62/01/30/344620130.db2.gz	VXIZBWLXWCVXMH-QMMMGPOBSA-N	0	0	195.218	0.174	10	30		ACEERN
CC1C[C@@H]2C(=O)N(CC=O)C(=O)[C@H]2C1	229912902	344620137	/nfs/dbraw/zinc/62/01/37/344620137.db2.gz	IXSJXLARUFVVNX-YUMQZZPRSA-N	0	0	195.218	0.216	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)CCCC1=O	229917071	344620144	/nfs/dbraw/zinc/62/01/44/344620144.db2.gz	MFJAFJOSBZMMFJ-QMMMGPOBSA-N	0	0	179.219	0.937	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)C[C@H](C)C1=O	229917361	344620211	/nfs/dbraw/zinc/62/02/11/344620211.db2.gz	WTOFMACAGMIQKN-YUMQZZPRSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@H](CCC)N1C(=O)COCC1=O	229919212	344620233	/nfs/dbraw/zinc/62/02/33/344620233.db2.gz	VXIZBWLXWCVXMH-MRVPVSSYSA-N	0	0	195.218	0.174	10	30		ACEERN
C#C[C@H](CC)N1C(=O)C[C@@H](C)C1=O	229917357	344620270	/nfs/dbraw/zinc/62/02/70/344620270.db2.gz	WTOFMACAGMIQKN-HTQZYQBOSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@H](CC)N1C(=O)CCCC1=O	229917074	344620272	/nfs/dbraw/zinc/62/02/72/344620272.db2.gz	MFJAFJOSBZMMFJ-MRVPVSSYSA-N	0	0	179.219	0.937	10	30		ACEERN
C#C[C@H](CCC)n1cn[nH]c1=O	229918577	344620284	/nfs/dbraw/zinc/62/02/84/344620284.db2.gz	KPKMSIBGJREUFH-SSDOTTSWSA-N	0	0	165.196	0.546	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)C[C@@H](C)C1=O	229917353	344620405	/nfs/dbraw/zinc/62/04/05/344620405.db2.gz	WTOFMACAGMIQKN-SFYZADRCSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@H](CC)N1C(=O)C[C@H](C)C1=O	229917365	344620416	/nfs/dbraw/zinc/62/04/16/344620416.db2.gz	WTOFMACAGMIQKN-JGVFFNPUSA-N	0	0	179.219	0.793	10	30		ACEERN
C#C[C@@H](CCC)n1cn[nH]c1=O	229918574	344620422	/nfs/dbraw/zinc/62/04/22/344620422.db2.gz	KPKMSIBGJREUFH-ZETCQYMHSA-N	0	0	165.196	0.546	10	30		ACEERN
C#C[C@H](CC)n1cn[nH]c1=O	229916973	344620424	/nfs/dbraw/zinc/62/04/24/344620424.db2.gz	GTDOHPRFZUNPOA-ZCFIWIBFSA-N	0	0	151.169	0.156	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)CN1C1CC1	229940772	344620562	/nfs/dbraw/zinc/62/05/62/344620562.db2.gz	RIVPMPFMDCZFIM-VXNVDRBHSA-N	0	0	165.240	0.464	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C=C	229933353	344620570	/nfs/dbraw/zinc/62/05/70/344620570.db2.gz	KXJBRWRVDYKIKA-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
C#C[C@H](CC)NC(=O)C=C	229933358	344620600	/nfs/dbraw/zinc/62/06/00/344620600.db2.gz	KXJBRWRVDYKIKA-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
CN[C@@]1(C#N)C[C@H](C)N(C2CC2)C1	229940807	344620624	/nfs/dbraw/zinc/62/06/24/344620624.db2.gz	PHLOYOOPSGNJNM-WCBMZHEXSA-N	0	0	179.267	0.725	10	30		ACEERN
CN[C@]1(C#N)C[C@H](C)N(C2CC2)C1	229940800	344620666	/nfs/dbraw/zinc/62/06/66/344620666.db2.gz	PHLOYOOPSGNJNM-WPRPVWTQSA-N	0	0	179.267	0.725	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)CN1C1CC1	229940762	344620702	/nfs/dbraw/zinc/62/07/02/344620702.db2.gz	RIVPMPFMDCZFIM-APPZFPTMSA-N	0	0	165.240	0.464	10	30		ACEERN
C#C[C@@H](CC)NC=O	229942515	344620728	/nfs/dbraw/zinc/62/07/28/344620728.db2.gz	AZPQFVJSFYOHCO-LURJTMIESA-N	0	0	111.144	0.144	10	30		ACEERN
C#CCC(=O)N[C@H](C#C)CC	229942800	344620771	/nfs/dbraw/zinc/62/07/71/344620771.db2.gz	UBMIQODAKWIBAJ-MRVPVSSYSA-N	0	0	149.193	0.538	10	30		ACEERN
C[C@H]1C[C@](N)(C#N)CN1C1CC1	229940768	344620783	/nfs/dbraw/zinc/62/07/83/344620783.db2.gz	RIVPMPFMDCZFIM-CBAPKCEASA-N	0	0	165.240	0.464	10	30		ACEERN
C#C[C@H](CC)NC=O	229942519	344620855	/nfs/dbraw/zinc/62/08/55/344620855.db2.gz	AZPQFVJSFYOHCO-ZCFIWIBFSA-N	0	0	111.144	0.144	10	30		ACEERN
N#CCNC(=O)c1cccnc1F	229922025	344620857	/nfs/dbraw/zinc/62/08/57/344620857.db2.gz	HEBNOPSPWBYYPO-UHFFFAOYSA-N	0	0	179.154	0.474	10	30		ACEERN
CN[C@]1(C#N)C[C@@H](C)N(C2CC2)C1	229940789	344620858	/nfs/dbraw/zinc/62/08/58/344620858.db2.gz	PHLOYOOPSGNJNM-SCZZXKLOSA-N	0	0	179.267	0.725	10	30		ACEERN
C[C@H]1C[C@@](N)(C#N)CN1C1CC1	229940777	344620901	/nfs/dbraw/zinc/62/09/01/344620901.db2.gz	RIVPMPFMDCZFIM-IONNQARKSA-N	0	0	165.240	0.464	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)c1cn[nH]c1	229962228	344621505	/nfs/dbraw/zinc/62/15/05/344621505.db2.gz	LERAJVJLHXDBMX-RNFRBKRXSA-N	0	0	192.222	0.747	10	30		ACEERN
C#C[C@@H](CC)NCC#N	229962005	344621590	/nfs/dbraw/zinc/62/15/90/344621590.db2.gz	GJTCKTOKPQVPTQ-ZETCQYMHSA-N	0	0	122.171	0.511	10	30		ACEERN
C#C[C@H](CC)NCC#N	229962009	344621639	/nfs/dbraw/zinc/62/16/39/344621639.db2.gz	GJTCKTOKPQVPTQ-SSDOTTSWSA-N	0	0	122.171	0.511	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H](C)c1cn[nH]c1	229962213	344621641	/nfs/dbraw/zinc/62/16/41/344621641.db2.gz	LERAJVJLHXDBMX-BQBZGAKWSA-N	0	0	192.222	0.747	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](C)c1cn[nH]c1	229962223	344621672	/nfs/dbraw/zinc/62/16/72/344621672.db2.gz	LERAJVJLHXDBMX-NKWVEPMBSA-N	0	0	192.222	0.747	10	30		ACEERN
C#C[C@H](CCC)NC=O	229953289	344621694	/nfs/dbraw/zinc/62/16/94/344621694.db2.gz	XLYWFQNKWQWEQQ-SSDOTTSWSA-N	0	0	125.171	0.534	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)c1cn[nH]c1	229962220	344621729	/nfs/dbraw/zinc/62/17/29/344621729.db2.gz	LERAJVJLHXDBMX-RQJHMYQMSA-N	0	0	192.222	0.747	10	30		ACEERN
C#C[C@H](CC)N[C@H](C)C#N	229971357	344621886	/nfs/dbraw/zinc/62/18/86/344621886.db2.gz	QVGWKCUKERTHIQ-HTQZYQBOSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](C)S	229974473	344621909	/nfs/dbraw/zinc/62/19/09/344621909.db2.gz	PGJVVEQGOVMYGR-BQBZGAKWSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@H](CC)N[C@@H](C)C#N	229971349	344621927	/nfs/dbraw/zinc/62/19/27/344621927.db2.gz	QVGWKCUKERTHIQ-JGVFFNPUSA-N	0	0	136.198	0.900	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H](C)S	229974465	344621934	/nfs/dbraw/zinc/62/19/34/344621934.db2.gz	PGJVVEQGOVMYGR-RQJHMYQMSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](C)S	229974475	344621942	/nfs/dbraw/zinc/62/19/42/344621942.db2.gz	PGJVVEQGOVMYGR-NKWVEPMBSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@@H](CC)NC#N	229969243	344621965	/nfs/dbraw/zinc/62/19/65/344621965.db2.gz	QWZNMYPZPLXGDM-LURJTMIESA-N	0	0	108.144	0.469	10	30		ACEERN
C#C[C@H](CC)NC#N	229969249	344621969	/nfs/dbraw/zinc/62/19/69/344621969.db2.gz	QWZNMYPZPLXGDM-ZCFIWIBFSA-N	0	0	108.144	0.469	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cccnc1F	229979771	344622000	/nfs/dbraw/zinc/62/20/00/344622000.db2.gz	BFBAJOIWWBVCDI-ZCFIWIBFSA-N	0	0	193.181	0.863	10	30		ACEERN
C#C[C@@H](CCC)NC#N	229979982	344622026	/nfs/dbraw/zinc/62/20/26/344622026.db2.gz	JQEASFPPNFPMTO-ZETCQYMHSA-N	0	0	122.171	0.859	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](C)S	229974469	344622029	/nfs/dbraw/zinc/62/20/29/344622029.db2.gz	PGJVVEQGOVMYGR-RNFRBKRXSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@H](CCC)NC#N	229979988	344622030	/nfs/dbraw/zinc/62/20/30/344622030.db2.gz	JQEASFPPNFPMTO-SSDOTTSWSA-N	0	0	122.171	0.859	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cn[nH]c1	229966196	344622033	/nfs/dbraw/zinc/62/20/33/344622033.db2.gz	QCERTNWQEDKRDK-LURJTMIESA-N	0	0	163.180	0.220	10	30		ACEERN
C#C[C@H](CC)NC(=O)CS	229974682	344622041	/nfs/dbraw/zinc/62/20/41/344622041.db2.gz	XLJCHGVPEQSOOJ-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CS	229974678	344622086	/nfs/dbraw/zinc/62/20/86/344622086.db2.gz	XLJCHGVPEQSOOJ-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C#C[C@@H](CC)N[C@@H](C)C#N	229971344	344622121	/nfs/dbraw/zinc/62/21/21/344622121.db2.gz	QVGWKCUKERTHIQ-YUMQZZPRSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cn[nH]c1	229966202	344622149	/nfs/dbraw/zinc/62/21/49/344622149.db2.gz	QCERTNWQEDKRDK-ZCFIWIBFSA-N	0	0	163.180	0.220	10	30		ACEERN
C#C[C@@H](CC)N[C@H](C)C#N	229971353	344622187	/nfs/dbraw/zinc/62/21/87/344622187.db2.gz	QVGWKCUKERTHIQ-SFYZADRCSA-N	0	0	136.198	0.900	10	30		ACEERN
CC[C@H](O)CNc1nnccc1C#N	229993944	344622364	/nfs/dbraw/zinc/62/23/64/344622364.db2.gz	HRGJODDMLZDWGV-QMMMGPOBSA-N	0	0	192.222	0.531	10	30		ACEERN
CC[C@@H](O)CNc1cnc(C#N)cn1	229994620	344622473	/nfs/dbraw/zinc/62/24/73/344622473.db2.gz	JCRITYIRQMIYGP-MRVPVSSYSA-N	0	0	192.222	0.531	10	30		ACEERN
C#C[C@@H](CC)Nc1cc(=O)[nH]cn1	229999163	344622880	/nfs/dbraw/zinc/62/28/80/344622880.db2.gz	DZLUOBVLLWIXQH-ZETCQYMHSA-N	0	0	177.207	0.594	10	30		ACEERN
C#C[C@H](CC)Nc1ncc[nH]c1=O	230000820	344622894	/nfs/dbraw/zinc/62/28/94/344622894.db2.gz	YKHAJTVLOXXQQC-SSDOTTSWSA-N	0	0	177.207	0.594	10	30		ACEERN
C#C[C@@H](CC)Nc1ncc[nH]c1=O	230000815	344622927	/nfs/dbraw/zinc/62/29/27/344622927.db2.gz	YKHAJTVLOXXQQC-ZETCQYMHSA-N	0	0	177.207	0.594	10	30		ACEERN
C#C[C@@H](CC)Nc1nnnn1C	230000340	344623029	/nfs/dbraw/zinc/62/30/29/344623029.db2.gz	XMPVDCVIYGTIGI-LURJTMIESA-N	0	0	165.200	0.034	10	30		ACEERN
CC[C@@H]1CNC[C@H](C#N)O1	230013463	344623431	/nfs/dbraw/zinc/62/34/31/344623431.db2.gz	RSQJPFOYJOPKBT-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
CC[C@H]1CNC[C@H](C#N)O1	230013469	344623450	/nfs/dbraw/zinc/62/34/50/344623450.db2.gz	RSQJPFOYJOPKBT-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
CC[C@@H]1CNC[C@@H](C#N)O1	230013473	344623454	/nfs/dbraw/zinc/62/34/54/344623454.db2.gz	RSQJPFOYJOPKBT-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
CC(C)[C@H]1CNC[C@H](C#N)O1	230014672	344623534	/nfs/dbraw/zinc/62/35/34/344623534.db2.gz	MMYUHEPPXVTCNZ-JGVFFNPUSA-N	0	0	154.213	0.523	10	30		ACEERN
C#C[C@H](CC)Nc1n[nH]c(N)n1	230024320	344624415	/nfs/dbraw/zinc/62/44/15/344624415.db2.gz	AQXISANVLWAPDB-RXMQYKEDSA-N	0	0	165.200	0.211	10	30		ACEERN
CC(C)[C@H]1CNC[C@@H](C#N)O1	230014683	344624042	/nfs/dbraw/zinc/62/40/42/344624042.db2.gz	MMYUHEPPXVTCNZ-HTQZYQBOSA-N	0	0	154.213	0.523	10	30		ACEERN
C#C[C@H](CC)Nc1cncc(N)n1	230024524	344624372	/nfs/dbraw/zinc/62/43/72/344624372.db2.gz	WQUBJOVIEMSYCP-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@H](CC)Nc1nccnc1N	230024372	344624400	/nfs/dbraw/zinc/62/44/00/344624400.db2.gz	HDBFRSMKFDNYTA-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@@H](CC)Nc1cncc(N)n1	230024519	344624411	/nfs/dbraw/zinc/62/44/11/344624411.db2.gz	WQUBJOVIEMSYCP-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@@H](CC)Nc1cnc(N)cn1	230024348	344624413	/nfs/dbraw/zinc/62/44/13/344624413.db2.gz	HYFAFGSNAQLXEF-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@H](CC)Nc1ccc(N)nn1	230024404	344624434	/nfs/dbraw/zinc/62/44/34/344624434.db2.gz	IOEHGGNCPFTBHT-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@H](CC)Nc1cc(N)ncn1	230024429	344624441	/nfs/dbraw/zinc/62/44/41/344624441.db2.gz	NRWSHIMJFWDFNP-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@@H](CC)Nc1cc(N)ncn1	230024424	344624466	/nfs/dbraw/zinc/62/44/66/344624466.db2.gz	NRWSHIMJFWDFNP-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#C[C@H](CC)Nc1cnc(N)cn1	230024355	344624479	/nfs/dbraw/zinc/62/44/79/344624479.db2.gz	HYFAFGSNAQLXEF-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
Cn1c(=O)ccc2ccc(N)c(C#N)c21	230029866	344624910	/nfs/dbraw/zinc/62/49/10/344624910.db2.gz	FHFUJGRUPJJWKG-UHFFFAOYSA-N	0	0	199.213	0.992	10	30		ACEERN
C=C[C@](C)(O)COCC	230073259	344625399	/nfs/dbraw/zinc/62/53/99/344625399.db2.gz	UERXZDNKCPYSRI-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
C#C[C@](C)(O)COCC	230073209	344625522	/nfs/dbraw/zinc/62/55/22/344625522.db2.gz	OWOMLNUGEKJGGF-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
C=C[C@@](C)(O)COCC	230073263	344625556	/nfs/dbraw/zinc/62/55/56/344625556.db2.gz	UERXZDNKCPYSRI-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
C#CC(=O)c1cc(OC)ncn1	230145050	344627051	/nfs/dbraw/zinc/62/70/51/344627051.db2.gz	PVCRXGFWOMOLNY-UHFFFAOYSA-N	0	0	162.148	0.301	10	30		ACEERN
C#C[C@H](N)c1cc(OC)ncn1	230153003	344627560	/nfs/dbraw/zinc/62/75/60/344627560.db2.gz	LWMBYRCYEUXTCS-LURJTMIESA-N	0	0	163.180	0.118	10	30		ACEERN
C#C[C@@H](N)c1cc(OC)ncn1	230152999	344627616	/nfs/dbraw/zinc/62/76/16/344627616.db2.gz	LWMBYRCYEUXTCS-ZCFIWIBFSA-N	0	0	163.180	0.118	10	30		ACEERN
CC[C@H](C#N)NC(=O)C(C)(C)OC	230161996	344627737	/nfs/dbraw/zinc/62/77/37/344627737.db2.gz	FXLSDOOXSHGIDA-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C(C)(C)OC	230161991	344627800	/nfs/dbraw/zinc/62/78/00/344627800.db2.gz	FXLSDOOXSHGIDA-ZETCQYMHSA-N	0	0	184.239	0.830	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@H]1CO	230182985	344628343	/nfs/dbraw/zinc/62/83/43/344628343.db2.gz	VPYYKKZLFHERIP-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](C)[C@@H](O)C1)C(=O)[O-]	230265654	344629923	/nfs/dbraw/zinc/62/99/23/344629923.db2.gz	WFPPUKAEGQZYCB-CBAPKCEASA-N	0	0	199.250	0.330	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](C)[C@@H](O)C1)C(=O)[O-]	230265649	344629951	/nfs/dbraw/zinc/62/99/51/344629951.db2.gz	WFPPUKAEGQZYCB-APPZFPTMSA-N	0	0	199.250	0.330	10	30		ACEERN
CO[C@H]1CCCN(CC=O)C1	230279058	344630476	/nfs/dbraw/zinc/63/04/76/344630476.db2.gz	UTFCRFKCHIAYLB-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
N#C[C@@H]1CNCCN1[C@@H]1C=CCCC1	230362338	344632183	/nfs/dbraw/zinc/63/21/83/344632183.db2.gz	KEOYFVZMCWDJAL-GHMZBOCLSA-N	0	0	191.278	0.892	10	30		ACEERN
C[C@@H]1CCN(C(=O)CS)C[C@H]1O	230375012	344632583	/nfs/dbraw/zinc/63/25/83/344632583.db2.gz	OQYIHEBZQNDBGQ-RNFRBKRXSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H]1CCN(C(=O)CS)C[C@@H]1O	230375006	344632783	/nfs/dbraw/zinc/63/27/83/344632783.db2.gz	OQYIHEBZQNDBGQ-RQJHMYQMSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H]1CCN(C(=O)CS)C[C@H]1O	230375013	344632840	/nfs/dbraw/zinc/63/28/40/344632840.db2.gz	OQYIHEBZQNDBGQ-NKWVEPMBSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H]1CCN(C(=O)CS)C[C@@H]1O	230375009	344633103	/nfs/dbraw/zinc/63/31/03/344633103.db2.gz	OQYIHEBZQNDBGQ-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H](CC#N)n1cn[nH]c1=O	230392631	344634118	/nfs/dbraw/zinc/63/41/18/344634118.db2.gz	LFQWEAPEISEXLY-YFKPBYRVSA-N	0	0	152.157	0.046	10	30		ACEERN
N#C[C@H](C1CC1)n1cn[nH]c1=O	230392695	344634131	/nfs/dbraw/zinc/63/41/31/344634131.db2.gz	IGCUTESKJNAEIZ-ZCFIWIBFSA-N	0	0	164.168	0.046	10	30		ACEERN
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N#C[C@@H]1CCC[C@H]1n1cn[nH]c1=O	230392674	344634153	/nfs/dbraw/zinc/63/41/53/344634153.db2.gz	VXVNGVFTZLEALG-NKWVEPMBSA-N	0	0	178.195	0.436	10	30		ACEERN
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CC[C@H](C#N)n1cn[nH]c1=O	230392597	344634301	/nfs/dbraw/zinc/63/43/01/344634301.db2.gz	RGLFOKHIVWXDKE-RXMQYKEDSA-N	0	0	152.157	0.046	10	30		ACEERN
N#CC1(n2cn[nH]c2=O)CCCC1	230392605	344634363	/nfs/dbraw/zinc/63/43/63/344634363.db2.gz	NSJKNKDCCFHANV-UHFFFAOYSA-N	0	0	178.195	0.364	10	30		ACEERN
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C#CC[C@H](C)n1cn[nH]c1=O	230395586	344635121	/nfs/dbraw/zinc/63/51/21/344635121.db2.gz	NNVUTFVMBXSGIF-LURJTMIESA-N	0	0	151.169	0.156	10	30		ACEERN
C#CC[C@@H](C)n1cn[nH]c1=O	230395582	344635197	/nfs/dbraw/zinc/63/51/97/344635197.db2.gz	NNVUTFVMBXSGIF-ZCFIWIBFSA-N	0	0	151.169	0.156	10	30		ACEERN
C#CCN[C@H](C)c1nc[nH]n1	230425713	344636240	/nfs/dbraw/zinc/63/62/40/344636240.db2.gz	KAJUMRWZBZDEHL-ZCFIWIBFSA-N	0	0	150.185	0.089	10	30		ACEERN
CCCC[C@H]1OCC[C@H]1C(=O)ON	230490290	344636599	/nfs/dbraw/zinc/63/65/99/344636599.db2.gz	NGELLQSLVJMOTJ-HTQZYQBOSA-N	0	0	187.239	0.999	10	30		ACEERN
COC(=O)c1cc(C#N)ncn1	230504635	344637136	/nfs/dbraw/zinc/63/71/36/344637136.db2.gz	XPEYSPWINMGFGM-UHFFFAOYSA-N	0	0	163.136	0.135	10	30		ACEERN
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C#CCNc1nccnc1N	230629151	344637910	/nfs/dbraw/zinc/63/79/10/344637910.db2.gz	CBAODMNVSNIBIW-UHFFFAOYSA-N	0	0	148.169	0.104	10	30		ACEERN
C#CC(C)(C)Nc1nccnc1N	230633815	344638093	/nfs/dbraw/zinc/63/80/93/344638093.db2.gz	OCYHLYQBKNEJGM-UHFFFAOYSA-N	0	0	176.223	0.883	10	30		ACEERN
C=CCOc1nccnc1N	230669691	344638760	/nfs/dbraw/zinc/63/87/60/344638760.db2.gz	HICPANMNRGYITQ-UHFFFAOYSA-N	0	0	151.169	0.624	10	30		ACEERN
CC#CCNc1nccnc1N	230665701	344638587	/nfs/dbraw/zinc/63/85/87/344638587.db2.gz	MJIYBBTYHPWEJP-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
C#C[C@@H](C)Nc1nccnc1N	230668212	344638600	/nfs/dbraw/zinc/63/86/00/344638600.db2.gz	JCEKAJBPBCBMDP-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C#CCOc1nccnc1N	230669348	344638664	/nfs/dbraw/zinc/63/86/64/344638664.db2.gz	URPIGHCDTGXTCV-UHFFFAOYSA-N	0	0	149.153	0.071	10	30		ACEERN
CC#CCCNc1nccnc1N	230668032	344638669	/nfs/dbraw/zinc/63/86/69/344638669.db2.gz	KVMJFQMQMCJXKJ-UHFFFAOYSA-N	0	0	176.223	0.884	10	30		ACEERN
C#CCN(C)c1nccnc1N	230663060	344638701	/nfs/dbraw/zinc/63/87/01/344638701.db2.gz	CHWNVQQKENBPES-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
N#Cc1nccn1-c1nccnc1N	230677950	344639170	/nfs/dbraw/zinc/63/91/70/344639170.db2.gz	ROBHYWZKYRPBES-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C#CC(=O)Nc1nccnc1Cl	230684039	344639725	/nfs/dbraw/zinc/63/97/25/344639725.db2.gz	DOOXMIKFXLDEMT-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
C=CC[C@H](N)c1ncno1	230716136	344640069	/nfs/dbraw/zinc/64/00/69/344640069.db2.gz	IZGFEYUMTQHKOW-YFKPBYRVSA-N	0	0	139.158	0.646	10	30		ACEERN
C=CC[C@@H](N)c1ncno1	230716133	344640298	/nfs/dbraw/zinc/64/02/98/344640298.db2.gz	IZGFEYUMTQHKOW-RXMQYKEDSA-N	0	0	139.158	0.646	10	30		ACEERN
Cn1nccc1CC/C(N)=N/O	230760213	344642515	/nfs/dbraw/zinc/64/25/15/344642515.db2.gz	JZOFOOQVBJRPPL-UHFFFAOYSA-N	0	0	168.200	0.099	10	30		ACEERN
Cn1nccc1CCC#N	230760161	344642620	/nfs/dbraw/zinc/64/26/20/344642620.db2.gz	ZHMZGMXNXCBCET-UHFFFAOYSA-N	0	0	135.170	0.876	10	30		ACEERN
Cn1nccc1CCS	230760826	344643093	/nfs/dbraw/zinc/64/30/93/344643093.db2.gz	GMVKICKPWROSPA-UHFFFAOYSA-N	0	0	142.227	0.892	10	30		ACEERN
Cn1cc(CCS)cn1	230760815	344643380	/nfs/dbraw/zinc/64/33/80/344643380.db2.gz	UHTKSSBYUYDNPD-UHFFFAOYSA-N	0	0	142.227	0.892	10	30		ACEERN
Cc1ccc([C@H](N)C(=O)NO)cc1	230800733	344643570	/nfs/dbraw/zinc/64/35/70/344643570.db2.gz	JGSSZCYNMOWMCN-QMMMGPOBSA-N	0	0	180.207	0.500	10	30		ACEERN
Cc1ccc([C@@H](N)C(=O)NO)cc1	230800730	344643877	/nfs/dbraw/zinc/64/38/77/344643877.db2.gz	JGSSZCYNMOWMCN-MRVPVSSYSA-N	0	0	180.207	0.500	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cncnc1	230879756	344644403	/nfs/dbraw/zinc/64/44/03/344644403.db2.gz	MEWWNXMUPMIMKQ-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
C#CCCCNc1cncc(N)n1	230920093	344645188	/nfs/dbraw/zinc/64/51/88/344645188.db2.gz	OQVQUSWQSVFVRO-UHFFFAOYSA-N	0	0	176.223	0.884	10	30		ACEERN
COC(C)(C)C(=O)N(C)[C@@H](C)C#N	230934663	344645588	/nfs/dbraw/zinc/64/55/88/344645588.db2.gz	VMVGKTKLBIZHJV-ZETCQYMHSA-N	0	0	184.239	0.782	10	30		ACEERN
COC(C)(C)CC(=O)N[C@H](C)C#N	230934178	344645618	/nfs/dbraw/zinc/64/56/18/344645618.db2.gz	AOJGYZVAXUGWNL-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
COC(C)(C)CC(=O)N(C)CC#N	230934583	344645750	/nfs/dbraw/zinc/64/57/50/344645750.db2.gz	FBJSZYMLWCCKKA-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
COC(C)(C)C(=O)N(C)[C@H](C)C#N	230934667	344645860	/nfs/dbraw/zinc/64/58/60/344645860.db2.gz	VMVGKTKLBIZHJV-SSDOTTSWSA-N	0	0	184.239	0.782	10	30		ACEERN
COC(C)(C)CCn1cnc(C#N)n1	230953811	344646415	/nfs/dbraw/zinc/64/64/15/344646415.db2.gz	OUDDKINAYFHXFI-UHFFFAOYSA-N	0	0	194.238	0.965	10	30		ACEERN
C#C[C@@H](O)CC(C)(C)OC	230984244	344646638	/nfs/dbraw/zinc/64/66/38/344646638.db2.gz	PHNTXHCUIBVNHV-SSDOTTSWSA-N	0	0	142.198	0.796	10	30		ACEERN
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CCc1nn(C)cc1NCC#N	231082873	344648128	/nfs/dbraw/zinc/64/81/28/344648128.db2.gz	GILLAYGFGKRFAT-UHFFFAOYSA-N	0	0	164.212	0.918	10	30		ACEERN
CCc1nn(C)cc1N/C(N)=N/O	231092838	344648279	/nfs/dbraw/zinc/64/82/79/344648279.db2.gz	MJFMATSQTZSULN-UHFFFAOYSA-N	0	0	183.215	0.098	10	30		ACEERN
C#CC[C@@H](C)Nc1nccnc1N	231146250	344648705	/nfs/dbraw/zinc/64/87/05/344648705.db2.gz	APZFFBLEPDZPEH-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C1CC[C@H]([C@@H]2CO2)OC1	231132630	344648713	/nfs/dbraw/zinc/64/87/13/344648713.db2.gz	AOBPJRUSKYFWDU-RQJHMYQMSA-N	0	0	128.171	0.954	10	30		ACEERN
C#CC[C@H](C)Nc1nccnc1N	231146280	344648864	/nfs/dbraw/zinc/64/88/64/344648864.db2.gz	APZFFBLEPDZPEH-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C1CC[C@@H]([C@@H]2CO2)OC1	231132609	344648878	/nfs/dbraw/zinc/64/88/78/344648878.db2.gz	AOBPJRUSKYFWDU-BQBZGAKWSA-N	0	0	128.171	0.954	10	30		ACEERN
C#CCNC(=O)N1CCC1	231161991	344648902	/nfs/dbraw/zinc/64/89/02/344648902.db2.gz	LBWPZCVPODGZAT-UHFFFAOYSA-N	0	0	138.170	0.035	10	30		ACEERN
C[C@@H](S)C(=O)NC1CC1	231219300	344649959	/nfs/dbraw/zinc/64/99/59/344649959.db2.gz	HCJCWVPUTFEEAU-SCSAIBSYSA-N	0	0	145.227	0.583	10	30		ACEERN
C#CC[C@H](O)C(C)(C)O	231280833	344650174	/nfs/dbraw/zinc/65/01/74/344650174.db2.gz	HELUPOIMHTZUBZ-LURJTMIESA-N	0	0	128.171	0.142	10	30		ACEERN
C#CC[C@@H](O)C(C)(C)O	231280824	344650184	/nfs/dbraw/zinc/65/01/84/344650184.db2.gz	HELUPOIMHTZUBZ-ZCFIWIBFSA-N	0	0	128.171	0.142	10	30		ACEERN
N#CCN[C@H]1CCC[C@@H]1CO	231306745	344650507	/nfs/dbraw/zinc/65/05/07/344650507.db2.gz	ZSYPRDWEBRFAEK-SFYZADRCSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCN[C@@H]1CCC[C@@H]1CO	231306741	344650560	/nfs/dbraw/zinc/65/05/60/344650560.db2.gz	ZSYPRDWEBRFAEK-HTQZYQBOSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCN[C@H]1CCC[C@H]1CO	231306749	344650563	/nfs/dbraw/zinc/65/05/63/344650563.db2.gz	ZSYPRDWEBRFAEK-YUMQZZPRSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCN[C@@H]1CCC[C@H]1CO	231306748	344650749	/nfs/dbraw/zinc/65/07/49/344650749.db2.gz	ZSYPRDWEBRFAEK-JGVFFNPUSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CC1(C(=O)N[C@H]2CCSC2)CC1	231354012	344651231	/nfs/dbraw/zinc/65/12/31/344651231.db2.gz	WAKNUBVNSWMZOA-ZETCQYMHSA-N	0	0	196.275	0.912	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCSC1	231350529	344651264	/nfs/dbraw/zinc/65/12/64/344651264.db2.gz	GKHNPPIYZFDTHG-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
N#CC1(C(=O)N[C@@H]2CCSC2)CC1	231354009	344651295	/nfs/dbraw/zinc/65/12/95/344651295.db2.gz	WAKNUBVNSWMZOA-SSDOTTSWSA-N	0	0	196.275	0.912	10	30		ACEERN
N#CCN[C@H]1CCSC1	231351687	344651308	/nfs/dbraw/zinc/65/13/08/344651308.db2.gz	JRTZXMKIJZWGKS-LURJTMIESA-N	0	0	142.227	0.605	10	30		ACEERN
N#CCN[C@@H]1CCSC1	231351683	344651347	/nfs/dbraw/zinc/65/13/47/344651347.db2.gz	JRTZXMKIJZWGKS-ZCFIWIBFSA-N	0	0	142.227	0.605	10	30		ACEERN
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C[C@@H](C#N)N[C@@H]1CCSC1	231350525	344651512	/nfs/dbraw/zinc/65/15/12/344651512.db2.gz	GKHNPPIYZFDTHG-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@@H]1CO	231359640	344651876	/nfs/dbraw/zinc/65/18/76/344651876.db2.gz	VDBLNSDNUWIAJU-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H]1CO	231359637	344651885	/nfs/dbraw/zinc/65/18/85/344651885.db2.gz	VDBLNSDNUWIAJU-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C1COCCC1(OC)OC	231375894	344652381	/nfs/dbraw/zinc/65/23/81/344652381.db2.gz	SAUKTTAYCZEQCR-UHFFFAOYSA-N	0	0	158.197	0.952	10	30		ACEERN
N#C[C@@]1(C2CC2)CCNC1=O	231389635	344652745	/nfs/dbraw/zinc/65/27/45/344652745.db2.gz	BRLOYDKKQPQELI-MRVPVSSYSA-N	0	0	150.181	0.426	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@@H]2CCSC2)C1	231417892	344653064	/nfs/dbraw/zinc/65/30/64/344653064.db2.gz	BKLCOLUNQOOSQW-JGVFFNPUSA-N	0	0	196.275	0.864	10	30		ACEERN
C#CCCCNC(N)=O	231409679	344653076	/nfs/dbraw/zinc/65/30/76/344653076.db2.gz	LEGKRSYHLNVGEJ-UHFFFAOYSA-N	0	0	126.159	0.068	10	30		ACEERN
N#C[C@@H]1CC(=O)N([C@H]2CCSC2)C1	231417931	344653098	/nfs/dbraw/zinc/65/30/98/344653098.db2.gz	BKLCOLUNQOOSQW-YUMQZZPRSA-N	0	0	196.275	0.864	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@@H]2CCSC2)C1	231417913	344653146	/nfs/dbraw/zinc/65/31/46/344653146.db2.gz	BKLCOLUNQOOSQW-HTQZYQBOSA-N	0	0	196.275	0.864	10	30		ACEERN
O=C(CS)N[C@@H]1CCSC1	231438222	344653536	/nfs/dbraw/zinc/65/35/36/344653536.db2.gz	GOENNEVOVBFNBW-RXMQYKEDSA-N	0	0	177.294	0.538	10	30		ACEERN
O=C(CS)N[C@H]1CCSC1	231438244	344653586	/nfs/dbraw/zinc/65/35/86/344653586.db2.gz	GOENNEVOVBFNBW-YFKPBYRVSA-N	0	0	177.294	0.538	10	30		ACEERN
C#CCOc1cc(C)n(C)c(=O)c1	231565295	344654420	/nfs/dbraw/zinc/65/44/20/344654420.db2.gz	HBZXRLBAULSRAO-UHFFFAOYSA-N	0	0	177.203	0.706	10	30		ACEERN
C#CCn1c(C)cc(OC)cc1=O	231565267	344654497	/nfs/dbraw/zinc/65/44/97/344654497.db2.gz	VGZRGVSKLRBYPH-UHFFFAOYSA-N	0	0	177.203	0.799	10	30		ACEERN
C#CCn1c(C)cc(O)cc1=O	231565195	344654510	/nfs/dbraw/zinc/65/45/10/344654510.db2.gz	MDPIQHHMYLZQPK-UHFFFAOYSA-N	0	0	163.176	0.496	10	30		ACEERN
C=CC1CCN(S(C)(=O)=O)CC1	231569236	344654555	/nfs/dbraw/zinc/65/45/55/344654555.db2.gz	FGIKQKPYCVEGHZ-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
C#Cc1ncnc2[nH]cnc12	231561877	344654598	/nfs/dbraw/zinc/65/45/98/344654598.db2.gz	ZWKPDVVCMNKMHO-UHFFFAOYSA-N	0	0	144.137	0.334	10	30		ACEERN
C#Cc1nccnc1C#N	231565486	344654617	/nfs/dbraw/zinc/65/46/17/344654617.db2.gz	SPVAJJFUSJRZCH-UHFFFAOYSA-N	0	0	129.122	0.330	10	30		ACEERN
C#Cc1cc(=O)n(C)cc1C(=O)OC	231565442	344654684	/nfs/dbraw/zinc/65/46/84/344654684.db2.gz	MMBXVRQUDOUDOJ-UHFFFAOYSA-N	0	0	191.186	0.153	10	30		ACEERN
C#CCNCc1ncc(C)o1	231640358	344655437	/nfs/dbraw/zinc/65/54/37/344655437.db2.gz	QWNXFZKKEMONRU-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
Cc1cnc(CNCC#N)o1	231651082	344655489	/nfs/dbraw/zinc/65/54/89/344655489.db2.gz	LJTRBZKOBFJSOY-UHFFFAOYSA-N	0	0	151.169	0.596	10	30		ACEERN
C=C(CS)CN1CCOCC1	231631634	344655747	/nfs/dbraw/zinc/65/57/47/344655747.db2.gz	JTZWWCWITAYRTD-UHFFFAOYSA-N	0	0	173.281	0.805	10	30		ACEERN
C=C(CS)CN1CCOC1=O	231634960	344655611	/nfs/dbraw/zinc/65/56/11/344655611.db2.gz	FFZXNQGKLNOSIP-UHFFFAOYSA-N	0	0	173.237	0.925	10	30		ACEERN
C=C(CS)CN1CCOCC1=O	231635476	344655691	/nfs/dbraw/zinc/65/56/91/344655691.db2.gz	YDMVGFVWPBCLSJ-UHFFFAOYSA-N	0	0	187.264	0.331	10	30		ACEERN
C=CCNc1nn(C)cc1N	231658537	344656133	/nfs/dbraw/zinc/65/61/33/344656133.db2.gz	ZTZZNSPMFGSBTK-UHFFFAOYSA-N	0	0	152.201	0.600	10	30		ACEERN
C=C[C@@H](C)Nc1nn(C)cc1N	231661854	344656437	/nfs/dbraw/zinc/65/64/37/344656437.db2.gz	YFQYAFIOEHXMOZ-ZCFIWIBFSA-N	0	0	166.228	0.989	10	30		ACEERN
C=C(C)CNc1nn(C)cc1N	231662449	344656543	/nfs/dbraw/zinc/65/65/43/344656543.db2.gz	VCXLVCFZBBBGSF-UHFFFAOYSA-N	0	0	166.228	0.990	10	30		ACEERN
C=C[C@H](C)Nc1nn(C)cc1N	231661857	344656612	/nfs/dbraw/zinc/65/66/12/344656612.db2.gz	YFQYAFIOEHXMOZ-LURJTMIESA-N	0	0	166.228	0.989	10	30		ACEERN
C#C[C@H](NN)c1cc(C)nc(C)c1	231675334	344656882	/nfs/dbraw/zinc/65/68/82/344656882.db2.gz	ZFMHTRDQMDNZEU-JTQLQIEISA-N	0	0	175.235	0.836	10	30		ACEERN
C#CCNc1nn(C)cc1[N+](=O)[O-]	231668354	344656946	/nfs/dbraw/zinc/65/69/46/344656946.db2.gz	XCNFBKKSEWYTLH-UHFFFAOYSA-N	0	0	180.167	0.373	10	30		ACEERN
Cc1nc(CN/C(N)=N/O)oc1C	231684829	344657035	/nfs/dbraw/zinc/65/70/35/344657035.db2.gz	SSNDOHAYBGARIE-UHFFFAOYSA-N	0	0	184.199	0.085	10	30		ACEERN
CCc1cnc(CN/C(N)=N/O)o1	231684819	344657042	/nfs/dbraw/zinc/65/70/42/344657042.db2.gz	YTAXTGSIBNGVCA-UHFFFAOYSA-N	0	0	184.199	0.031	10	30		ACEERN
C#C[C@@H](NN)c1cc(C)nc(C)c1	231675331	344657130	/nfs/dbraw/zinc/65/71/30/344657130.db2.gz	ZFMHTRDQMDNZEU-SNVBAGLBSA-N	0	0	175.235	0.836	10	30		ACEERN
C#CCNCc1csc(=O)[nH]1	231700037	344657507	/nfs/dbraw/zinc/65/75/07/344657507.db2.gz	LWLADPOYCRUIDC-UHFFFAOYSA-N	0	0	168.221	0.159	10	30		ACEERN
N#CCNCc1csc(=O)[nH]1	231702310	344657543	/nfs/dbraw/zinc/65/75/43/344657543.db2.gz	LVDCIZSOVAEOEA-UHFFFAOYSA-N	0	0	169.209	0.050	10	30		ACEERN
C#CC(=O)NCc1cc[nH]c1	231727739	344658114	/nfs/dbraw/zinc/65/81/14/344658114.db2.gz	MYJPHORYBLOUBO-UHFFFAOYSA-N	0	0	148.165	0.264	10	30		ACEERN
CC#CC(=O)NCc1cc[nH]c1	231727982	344658134	/nfs/dbraw/zinc/65/81/34/344658134.db2.gz	LMGIVMODEDHVLX-UHFFFAOYSA-N	0	0	162.192	0.654	10	30		ACEERN
C[C@H](C#N)C(=O)NCc1cc[nH]c1	231724415	344658206	/nfs/dbraw/zinc/65/82/06/344658206.db2.gz	WEUGHJURCYJLHN-SSDOTTSWSA-N	0	0	177.207	0.791	10	30		ACEERN
Cc1cnc([C@H](C)N/C(N)=N/O)o1	231757862	344660245	/nfs/dbraw/zinc/66/02/45/344660245.db2.gz	BHZNYQGAZZIJOG-YFKPBYRVSA-N	0	0	184.199	0.338	10	30		ACEERN
Cc1cnc([C@@H](C)N/C(N)=N/O)o1	231757861	344660200	/nfs/dbraw/zinc/66/02/00/344660200.db2.gz	BHZNYQGAZZIJOG-RXMQYKEDSA-N	0	0	184.199	0.338	10	30		ACEERN
C[C@@H](CO)Cn1cccc(C#N)c1=O	231784556	344660327	/nfs/dbraw/zinc/66/03/27/344660327.db2.gz	BHJOZTSGKGSQCP-MRVPVSSYSA-N	0	0	192.218	0.348	10	30		ACEERN
N#Cc1cccn(CCF)c1=O	231784534	344660432	/nfs/dbraw/zinc/66/04/32/344660432.db2.gz	ATZWROOBCBVOIJ-UHFFFAOYSA-N	0	0	166.155	0.689	10	30		ACEERN
C[C@H](CO)Cn1cccc(C#N)c1=O	231784560	344660519	/nfs/dbraw/zinc/66/05/19/344660519.db2.gz	BHJOZTSGKGSQCP-QMMMGPOBSA-N	0	0	192.218	0.348	10	30		ACEERN
Cc1nc(CN[C@@H](C)C#N)no1	231806310	344661446	/nfs/dbraw/zinc/66/14/46/344661446.db2.gz	ZYTZISYUVHIZGT-YFKPBYRVSA-N	0	0	166.184	0.380	10	30		ACEERN
C#C[C@@H](C)NCc1ncon1	231808276	344661458	/nfs/dbraw/zinc/66/14/58/344661458.db2.gz	USZVGRCMXQMBGG-ZCFIWIBFSA-N	0	0	151.169	0.181	10	30		ACEERN
CC#CCNCc1ncon1	231810334	344661475	/nfs/dbraw/zinc/66/14/75/344661475.db2.gz	UIVBVQQHMGBVKL-UHFFFAOYSA-N	0	0	151.169	0.183	10	30		ACEERN
CO[C@@H]1CC[C@H](NC(=O)[C@@H](C)C#N)C1	231805533	344661478	/nfs/dbraw/zinc/66/14/78/344661478.db2.gz	SPGGMEZTSOHCMP-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CC(=O)Nc1ccc(F)nc1F	231793849	344661489	/nfs/dbraw/zinc/66/14/89/344661489.db2.gz	ITBKYERUZASMSF-UHFFFAOYSA-N	0	0	182.129	0.932	10	30		ACEERN
C[C@H](C#N)NCc1ncon1	231809831	344661507	/nfs/dbraw/zinc/66/15/07/344661507.db2.gz	NRVVJFVEWDSSSB-RXMQYKEDSA-N	0	0	152.157	0.071	10	30		ACEERN
CO[C@@H]1CC[C@@H](NC(=O)[C@@H](C)C#N)C1	231805527	344661632	/nfs/dbraw/zinc/66/16/32/344661632.db2.gz	SPGGMEZTSOHCMP-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)NCc1ncon1	231809829	344661657	/nfs/dbraw/zinc/66/16/57/344661657.db2.gz	NRVVJFVEWDSSSB-YFKPBYRVSA-N	0	0	152.157	0.071	10	30		ACEERN
C#C[C@H](C)NCc1ncon1	231808279	344661693	/nfs/dbraw/zinc/66/16/93/344661693.db2.gz	USZVGRCMXQMBGG-LURJTMIESA-N	0	0	151.169	0.181	10	30		ACEERN
CCN(CCCC#N)CC(N)=O	231820186	344661928	/nfs/dbraw/zinc/66/19/28/344661928.db2.gz	DQMPODWDVPFRBI-UHFFFAOYSA-N	0	0	169.228	0.097	10	30		ACEERN
O=C1C=C(NCc2ncon2)CC1	231828461	344661943	/nfs/dbraw/zinc/66/19/43/344661943.db2.gz	VWAIEFKCHKRWKV-UHFFFAOYSA-N	0	0	179.179	0.406	10	30		ACEERN
Cc1nc(CNC2=CC(=O)CC2)no1	231825698	344662141	/nfs/dbraw/zinc/66/21/41/344662141.db2.gz	KSALCWAQNUQYDH-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
O=C1C=C(NCCc2ncon2)CC1	231833798	344662564	/nfs/dbraw/zinc/66/25/64/344662564.db2.gz	ILMWHTRKQQRLLW-UHFFFAOYSA-N	0	0	193.206	0.449	10	30		ACEERN
CCNc1nccc(C#N)n1	231895251	344663467	/nfs/dbraw/zinc/66/34/67/344663467.db2.gz	OFOHGQNCFHJFKB-UHFFFAOYSA-N	0	0	148.169	0.780	10	30		ACEERN
N#CCNCc1ccno1	231896003	344663570	/nfs/dbraw/zinc/66/35/70/344663570.db2.gz	FKBRYMNJOLEMKF-UHFFFAOYSA-N	0	0	137.142	0.288	10	30		ACEERN
C#CCNc1nc(C)cc(C#N)n1	231896308	344663602	/nfs/dbraw/zinc/66/36/02/344663602.db2.gz	VWVSTQRDIIVFHD-UHFFFAOYSA-N	0	0	172.191	0.702	10	30		ACEERN
C#C[C@@H](C)NCc1ccno1	231895565	344663606	/nfs/dbraw/zinc/66/36/06/344663606.db2.gz	OEXNBPRUSMAHBF-SSDOTTSWSA-N	0	0	150.181	0.786	10	30		ACEERN
Cc1cc(C#N)[nH]c(=S)n1	231892420	344663623	/nfs/dbraw/zinc/66/36/23/344663623.db2.gz	NZDPRVQHFPGHHM-UHFFFAOYSA-N	0	0	151.194	0.945	10	30		ACEERN
COCCNc1nccc(C#N)n1	231895210	344663716	/nfs/dbraw/zinc/66/37/16/344663716.db2.gz	XZAFRYWUNZEIFA-UHFFFAOYSA-N	0	0	178.195	0.407	10	30		ACEERN
C=CCNc1nccc(C#N)n1	231896305	344663748	/nfs/dbraw/zinc/66/37/48/344663748.db2.gz	CWUCJPPEGAKVCM-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
C#CCNc1nccc(C#N)n1	231896311	344663739	/nfs/dbraw/zinc/66/37/39/344663739.db2.gz	KJKZDVDQHDUMSD-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
CCN(C)c1nccc(C#N)n1	231896670	344663808	/nfs/dbraw/zinc/66/38/08/344663808.db2.gz	SNKYBTGEBSACFH-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
N#Cc1ccnc(NC2CC2)n1	231895222	344663811	/nfs/dbraw/zinc/66/38/11/344663811.db2.gz	YVFHVXYMYZFBLY-UHFFFAOYSA-N	0	0	160.180	0.923	10	30		ACEERN
C#C[C@H](C)NCc1ccno1	231895568	344663822	/nfs/dbraw/zinc/66/38/22/344663822.db2.gz	OEXNBPRUSMAHBF-ZETCQYMHSA-N	0	0	150.181	0.786	10	30		ACEERN
CNc1nc(C)cc(C#N)n1	231895241	344663860	/nfs/dbraw/zinc/66/38/60/344663860.db2.gz	WIGCIPYEULFMOI-UHFFFAOYSA-N	0	0	148.169	0.698	10	30		ACEERN
C[C@H](CO)Nc1nccc(C#N)n1	231901378	344664090	/nfs/dbraw/zinc/66/40/90/344664090.db2.gz	UGYGVRNUTYIMMW-ZCFIWIBFSA-N	0	0	178.195	0.141	10	30		ACEERN
Cn1ccc(C(=O)CC#N)n1	231902244	344664148	/nfs/dbraw/zinc/66/41/48/344664148.db2.gz	BLKNGBVYJGVOKV-UHFFFAOYSA-N	0	0	149.153	0.516	10	30		ACEERN
Cc1cc(C#N)nc(NCCO)n1	231897646	344664157	/nfs/dbraw/zinc/66/41/57/344664157.db2.gz	DEVKDNSHTGBVCX-UHFFFAOYSA-N	0	0	178.195	0.061	10	30		ACEERN
Cc1cc(C#N)nc(N[C@@H](C)CO)n1	231901367	344664159	/nfs/dbraw/zinc/66/41/59/344664159.db2.gz	UADPOHSCMNIDON-ZETCQYMHSA-N	0	0	192.222	0.449	10	30		ACEERN
Cc1cc(C#N)nc(NCCCO)n1	231900604	344664205	/nfs/dbraw/zinc/66/42/05/344664205.db2.gz	ZRGKLKCZIQLGPO-UHFFFAOYSA-N	0	0	192.222	0.451	10	30		ACEERN
C[C@@H](C#N)NCc1ccno1	231896976	344664210	/nfs/dbraw/zinc/66/42/10/344664210.db2.gz	UAGDILWXBJIZEG-LURJTMIESA-N	0	0	151.169	0.676	10	30		ACEERN
C[C@H](C#N)C(=O)c1ccn(C)n1	231902727	344664214	/nfs/dbraw/zinc/66/42/14/344664214.db2.gz	KRIXVBASUFIWCP-ZCFIWIBFSA-N	0	0	163.180	0.762	10	30		ACEERN
C[C@H](C#N)NCc1ccno1	231896979	344664255	/nfs/dbraw/zinc/66/42/55/344664255.db2.gz	UAGDILWXBJIZEG-ZCFIWIBFSA-N	0	0	151.169	0.676	10	30		ACEERN
CN(c1nccc(C#N)n1)C1CC1	231896683	344664276	/nfs/dbraw/zinc/66/42/76/344664276.db2.gz	BQUQLRFYRJOXAC-UHFFFAOYSA-N	0	0	174.207	0.947	10	30		ACEERN
CC#CCNCc1ccno1	231897441	344664289	/nfs/dbraw/zinc/66/42/89/344664289.db2.gz	NHSMBQFKPQDTLZ-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
C#CCN(C)c1nccc(C#N)n1	231904401	344664585	/nfs/dbraw/zinc/66/45/85/344664585.db2.gz	ADKFFTGURUPJIB-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
C[C@H](CCO)Nc1nccc(C#N)n1	231904852	344664590	/nfs/dbraw/zinc/66/45/90/344664590.db2.gz	NVKJUINXBQNBSG-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
N#CCCCn1cc[nH]c1=O	231930608	344664744	/nfs/dbraw/zinc/66/47/44/344664744.db2.gz	HBGYXHJAKCIAMR-UHFFFAOYSA-N	0	0	151.169	0.480	10	30		ACEERN
C[C@H](C#N)Cn1cc[nH]c1=O	231930618	344664793	/nfs/dbraw/zinc/66/47/93/344664793.db2.gz	CCRJIMDLGSKJEU-ZCFIWIBFSA-N	0	0	151.169	0.336	10	30		ACEERN
C[C@@H](CC#N)n1cc[nH]c1=O	231930573	344664881	/nfs/dbraw/zinc/66/48/81/344664881.db2.gz	WPNYMCRVRPZNKV-LURJTMIESA-N	0	0	151.169	0.651	10	30		ACEERN
CC(C)NC(=NN)c1ccn(C)n1	231920519	344664929	/nfs/dbraw/zinc/66/49/29/344664929.db2.gz	OYICKYPBSWKSJS-UHFFFAOYSA-N	0	0	181.243	0.038	10	30		ACEERN
C[C@@H](C#N)Cn1cc[nH]c1=O	231930616	344664937	/nfs/dbraw/zinc/66/49/37/344664937.db2.gz	CCRJIMDLGSKJEU-LURJTMIESA-N	0	0	151.169	0.336	10	30		ACEERN
N#CCCn1cc[nH]c1=O	231930613	344664943	/nfs/dbraw/zinc/66/49/43/344664943.db2.gz	VYQDFQREYUKTTK-UHFFFAOYSA-N	0	0	137.142	0.090	10	30		ACEERN
O=C(CS)NCc1ccno1	231923236	344664974	/nfs/dbraw/zinc/66/49/74/344664974.db2.gz	BHJBRSOKKSKSSS-UHFFFAOYSA-N	0	0	172.209	0.221	10	30		ACEERN
CC(C)(C#N)Cn1cc[nH]c1=O	231930764	344665005	/nfs/dbraw/zinc/66/50/05/344665005.db2.gz	JKKBZXGQTQKUHI-UHFFFAOYSA-N	0	0	165.196	0.726	10	30		ACEERN
C[C@H](CC#N)n1cc[nH]c1=O	231930576	344665090	/nfs/dbraw/zinc/66/50/90/344665090.db2.gz	WPNYMCRVRPZNKV-ZCFIWIBFSA-N	0	0	151.169	0.651	10	30		ACEERN
C#CC[C@@H](C)n1cc[nH]c1=O	231935246	344665261	/nfs/dbraw/zinc/66/52/61/344665261.db2.gz	QLXVQZVXJWAHLK-SSDOTTSWSA-N	0	0	150.181	0.761	10	30		ACEERN
C#CC[C@H](C)n1cc[nH]c1=O	231935249	344665263	/nfs/dbraw/zinc/66/52/63/344665263.db2.gz	QLXVQZVXJWAHLK-ZETCQYMHSA-N	0	0	150.181	0.761	10	30		ACEERN
C#CCCn1cc[nH]c1=O	231935239	344665269	/nfs/dbraw/zinc/66/52/69/344665269.db2.gz	FQTCTWNSJHJFER-UHFFFAOYSA-N	0	0	136.154	0.200	10	30		ACEERN
C#CC(C)(C)n1cc[nH]c1=O	231935236	344665347	/nfs/dbraw/zinc/66/53/47/344665347.db2.gz	SRFMDCGJHZVQLZ-UHFFFAOYSA-N	0	0	150.181	0.545	10	30		ACEERN
C#CC(=O)c1cnn2ccncc12	231934519	344665350	/nfs/dbraw/zinc/66/53/50/344665350.db2.gz	GJCGDPWKILIVRE-UHFFFAOYSA-N	0	0	171.159	0.545	10	30		ACEERN
C#C[C@H](C)n1cc[nH]c1=O	231935264	344665394	/nfs/dbraw/zinc/66/53/94/344665394.db2.gz	GPXMDGQFNPOWFK-LURJTMIESA-N	0	0	136.154	0.371	10	30		ACEERN
C#C[C@@H](C)n1cc[nH]c1=O	231935261	344665406	/nfs/dbraw/zinc/66/54/06/344665406.db2.gz	GPXMDGQFNPOWFK-ZCFIWIBFSA-N	0	0	136.154	0.371	10	30		ACEERN
CC#CCCn1cc[nH]c1=O	231935255	344665437	/nfs/dbraw/zinc/66/54/37/344665437.db2.gz	FBCSYOIWWBWLHI-UHFFFAOYSA-N	0	0	150.181	0.590	10	30		ACEERN
N#Cc1ccnc(SC2COC2)n1	231937456	344665683	/nfs/dbraw/zinc/66/56/83/344665683.db2.gz	LCWWUPTWFNWHBJ-UHFFFAOYSA-N	0	0	193.231	0.839	10	30		ACEERN
C[C@@H](CO)Sc1nccc(C#N)n1	231937551	344665705	/nfs/dbraw/zinc/66/57/05/344665705.db2.gz	IGNPUUVQWSIWLS-LURJTMIESA-N	0	0	195.247	0.821	10	30		ACEERN
C[C@H](CO)Sc1nccc(C#N)n1	231937552	344665753	/nfs/dbraw/zinc/66/57/53/344665753.db2.gz	IGNPUUVQWSIWLS-ZCFIWIBFSA-N	0	0	195.247	0.821	10	30		ACEERN
Cc1cc(C#N)nc(SCCO)n1	231937086	344665872	/nfs/dbraw/zinc/66/58/72/344665872.db2.gz	QBDQFXDOHKBQES-UHFFFAOYSA-N	0	0	195.247	0.741	10	30		ACEERN
CSc1nccc(/C(N)=N/O)n1	231938001	344666102	/nfs/dbraw/zinc/66/61/02/344666102.db2.gz	ZRSVUVYTPOZGPI-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
CSc1nc(C)cc(/C(N)=N/O)n1	231937997	344666164	/nfs/dbraw/zinc/66/61/64/344666164.db2.gz	PJBMSKJTHSEHLH-UHFFFAOYSA-N	0	0	198.251	0.601	10	30		ACEERN
Cc1cc(C#N)nc(NC[C@H](C)O)n1	231939562	344666486	/nfs/dbraw/zinc/66/64/86/344666486.db2.gz	ZESFYIPGMCHUTP-ZETCQYMHSA-N	0	0	192.222	0.449	10	30		ACEERN
C=C(C)Cn1cc[nH]c1=O	231940589	344666530	/nfs/dbraw/zinc/66/65/30/344666530.db2.gz	GVTPBOINHZIFOA-UHFFFAOYSA-N	0	0	138.170	0.753	10	30		ACEERN
N#Cc1ccnc(-n2ccc(N)n2)n1	231945473	344666537	/nfs/dbraw/zinc/66/65/37/344666537.db2.gz	AIULFVKAGBXQEF-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C=C(Cl)Cn1cc[nH]c1=O	231939980	344666549	/nfs/dbraw/zinc/66/65/49/344666549.db2.gz	JTHOPFLTGPBMCR-UHFFFAOYSA-N	0	0	158.588	0.929	10	30		ACEERN
CC(C)(O)CNc1nccc(C#N)n1	231940159	344666556	/nfs/dbraw/zinc/66/65/56/344666556.db2.gz	RGOFBSIFDVZXQB-UHFFFAOYSA-N	0	0	192.222	0.531	10	30		ACEERN
Cc1cc(C#N)nc(NC[C@@H](C)O)n1	231939559	344666578	/nfs/dbraw/zinc/66/65/78/344666578.db2.gz	ZESFYIPGMCHUTP-SSDOTTSWSA-N	0	0	192.222	0.449	10	30		ACEERN
CC[C@H](CO)Nc1nccc(C#N)n1	231939544	344666607	/nfs/dbraw/zinc/66/66/07/344666607.db2.gz	QJMGKYFYOQJJKI-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C[C@@H](O)CNc1nccc(C#N)n1	231939564	344666660	/nfs/dbraw/zinc/66/66/60/344666660.db2.gz	RFRTUHBXUOUOPM-ZCFIWIBFSA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@H](O)CNc1nccc(C#N)n1	231939567	344666662	/nfs/dbraw/zinc/66/66/62/344666662.db2.gz	RFRTUHBXUOUOPM-LURJTMIESA-N	0	0	178.195	0.141	10	30		ACEERN
C=CCCn1cc[nH]c1=O	231940012	344666668	/nfs/dbraw/zinc/66/66/68/344666668.db2.gz	JVKITEWLARCVLP-UHFFFAOYSA-N	0	0	138.170	0.753	10	30		ACEERN
N#Cc1ccnc(-n2cc(N)cn2)n1	231945453	344666671	/nfs/dbraw/zinc/66/66/71/344666671.db2.gz	CWCFHNZTLVGBOE-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C=C[C@@H](C)n1cc[nH]c1=O	231940133	344666680	/nfs/dbraw/zinc/66/66/80/344666680.db2.gz	YWGLYEMBKFUXLG-ZCFIWIBFSA-N	0	0	138.170	0.923	10	30		ACEERN
CC#CCn1cc[nH]c1=O	231939977	344666704	/nfs/dbraw/zinc/66/67/04/344666704.db2.gz	BOOQSVDGVWXWHV-UHFFFAOYSA-N	0	0	136.154	0.200	10	30		ACEERN
CC[C@@H](CO)Nc1nccc(C#N)n1	231939542	344666717	/nfs/dbraw/zinc/66/67/17/344666717.db2.gz	QJMGKYFYOQJJKI-ZETCQYMHSA-N	0	0	192.222	0.531	10	30		ACEERN
C=C[C@H](C)n1cc[nH]c1=O	231940134	344666739	/nfs/dbraw/zinc/66/67/39/344666739.db2.gz	YWGLYEMBKFUXLG-LURJTMIESA-N	0	0	138.170	0.923	10	30		ACEERN
Cn1ccc([C@@](C)(O)CC=O)n1	231967881	344666970	/nfs/dbraw/zinc/66/69/70/344666970.db2.gz	LBWLRORPTJCDDC-QMMMGPOBSA-N	0	0	168.196	0.217	10	30		ACEERN
Cn1ccc([C@](C)(O)CC=O)n1	231967883	344667043	/nfs/dbraw/zinc/66/70/43/344667043.db2.gz	LBWLRORPTJCDDC-MRVPVSSYSA-N	0	0	168.196	0.217	10	30		ACEERN
C=C[C@H](NN)c1cnn2ccncc12	231964933	344667239	/nfs/dbraw/zinc/66/72/39/344667239.db2.gz	XSHXAAIJRRNNPZ-QMMMGPOBSA-N	0	0	189.222	0.420	10	30		ACEERN
C=C[C@@H](NN)c1cnn2ccncc12	231964931	344667276	/nfs/dbraw/zinc/66/72/76/344667276.db2.gz	XSHXAAIJRRNNPZ-MRVPVSSYSA-N	0	0	189.222	0.420	10	30		ACEERN
Cn1ccc(C#CCCCO)n1	231977795	344667745	/nfs/dbraw/zinc/66/77/45/344667745.db2.gz	XSTVQUCDIFKGJD-UHFFFAOYSA-N	0	0	164.208	0.544	10	30		ACEERN
C[C@H](C=O)Cc1ccn(C)n1	231980078	344668103	/nfs/dbraw/zinc/66/81/03/344668103.db2.gz	XZMAJEYSBUCFQI-ZETCQYMHSA-N	0	0	152.197	0.798	10	30		ACEERN
C[C@@H](C=O)Cc1ccn(C)n1	231980076	344668106	/nfs/dbraw/zinc/66/81/06/344668106.db2.gz	XZMAJEYSBUCFQI-SSDOTTSWSA-N	0	0	152.197	0.798	10	30		ACEERN
Cn1ccc(C[C@@H]2CO2)n1	231989217	344668811	/nfs/dbraw/zinc/66/88/11/344668811.db2.gz	NSJYSYNBIUCTSC-SSDOTTSWSA-N	0	0	138.170	0.361	10	30		ACEERN
C[C@H]1CC[C@H](C/C(N)=N/O)O1	232000424	344669247	/nfs/dbraw/zinc/66/92/47/344669247.db2.gz	PKAAZRGGLVXKJD-NTSWFWBYSA-N	0	0	158.201	0.690	10	30		ACEERN
C[C@@H]1CC[C@@H](C/C(N)=N/O)O1	232000415	344669275	/nfs/dbraw/zinc/66/92/75/344669275.db2.gz	PKAAZRGGLVXKJD-RITPCOANSA-N	0	0	158.201	0.690	10	30		ACEERN
C[C@@H]1CC[C@H](C/C(N)=N/O)O1	232000421	344669281	/nfs/dbraw/zinc/66/92/81/344669281.db2.gz	PKAAZRGGLVXKJD-PHDIDXHHSA-N	0	0	158.201	0.690	10	30		ACEERN
C[C@H]1CC[C@@H](C/C(N)=N/O)O1	232000418	344669283	/nfs/dbraw/zinc/66/92/83/344669283.db2.gz	PKAAZRGGLVXKJD-WDSKDSINSA-N	0	0	158.201	0.690	10	30		ACEERN
C/C(=C\Cl)CN1CCNC[C@H]1C#N	232008767	344669586	/nfs/dbraw/zinc/66/95/86/344669586.db2.gz	XOEBJLDZPBNBSN-VGANXODHSA-N	0	0	199.685	0.926	10	30		ACEERN
C/C(=C\Cl)CN1CCNC[C@@H]1C#N	232008764	344669760	/nfs/dbraw/zinc/66/97/60/344669760.db2.gz	XOEBJLDZPBNBSN-SGDMMICCSA-N	0	0	199.685	0.926	10	30		ACEERN
CO[C@H](C)[C@@](C)(O)[C@@]1(C#N)CCOC1	232047801	344670478	/nfs/dbraw/zinc/67/04/78/344670478.db2.gz	DKYORIFSFDIFSJ-OPRDCNLKSA-N	0	0	199.250	0.703	10	30		ACEERN
CO[C@H](C)[C@](C)(O)[C@@]1(C#N)CCOC1	232047806	344670614	/nfs/dbraw/zinc/67/06/14/344670614.db2.gz	DKYORIFSFDIFSJ-KXUCPTDWSA-N	0	0	199.250	0.703	10	30		ACEERN
Cc1cncc(N/C(N)=N/O)c1	232082155	344671694	/nfs/dbraw/zinc/67/16/94/344671694.db2.gz	ZAAUSOXEFLTVTN-UHFFFAOYSA-N	0	0	166.184	0.506	10	30		ACEERN
C#CCNc1cncnc1	232087779	344672148	/nfs/dbraw/zinc/67/21/48/344672148.db2.gz	UIFAQVFJMLRHLS-UHFFFAOYSA-N	0	0	133.154	0.522	10	30		ACEERN
O=C(CS)Nc1cncnc1	232095061	344672308	/nfs/dbraw/zinc/67/23/08/344672308.db2.gz	CIEXAZWOLZUDNF-UHFFFAOYSA-N	0	0	169.209	0.345	10	30		ACEERN
C[C@@H](S)C(=O)Nc1cncnc1	232095070	344672442	/nfs/dbraw/zinc/67/24/42/344672442.db2.gz	JZGNDQBDQQFXHS-RXMQYKEDSA-N	0	0	183.236	0.733	10	30		ACEERN
C#CC(=O)Nc1cnc(Cl)cn1	232113434	344672447	/nfs/dbraw/zinc/67/24/47/344672447.db2.gz	KERYDVYALBYIIX-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
O=C(CCS)Nc1cncnc1	232095068	344672624	/nfs/dbraw/zinc/67/26/24/344672624.db2.gz	SIUKDZMXVNNOAY-UHFFFAOYSA-N	0	0	183.236	0.735	10	30		ACEERN
C[C@H](S)C(=O)Nc1cncnc1	232095071	344672725	/nfs/dbraw/zinc/67/27/25/344672725.db2.gz	JZGNDQBDQQFXHS-YFKPBYRVSA-N	0	0	183.236	0.733	10	30		ACEERN
C#C[C@H](CC1CCC1)NN	232188530	344673510	/nfs/dbraw/zinc/67/35/10/344673510.db2.gz	CQCJZGABZOLJBF-MRVPVSSYSA-N	0	0	138.214	0.642	10	30		ACEERN
CCNC(=NN)c1cncs1	233640815	344703591	/nfs/dbraw/zinc/70/35/91/344703591.db2.gz	CTAVQQWACOJNBH-UHFFFAOYSA-N	0	0	170.241	0.373	10	30		ACEERN
C#CCNc1cnns1	232292216	344674736	/nfs/dbraw/zinc/67/47/36/344674736.db2.gz	YKIKMHRKKXRPCY-UHFFFAOYSA-N	0	0	139.183	0.583	10	30		ACEERN
CC#CCCn1ncc(N)cc1=O	232372957	344675673	/nfs/dbraw/zinc/67/56/73/344675673.db2.gz	JPDJZQNKLSPKNS-UHFFFAOYSA-N	0	0	177.207	0.239	10	30		ACEERN
CC[C@H](C#N)n1ncc(N)cc1=O	232373718	344675741	/nfs/dbraw/zinc/67/57/41/344675741.db2.gz	GSHWFEZKIISXQK-SSDOTTSWSA-N	0	0	178.195	0.300	10	30		ACEERN
CCNc1cnn(CC#N)c(=O)c1	232375278	344675844	/nfs/dbraw/zinc/67/58/44/344675844.db2.gz	NUVYWOPXPUBMAN-UHFFFAOYSA-N	0	0	178.195	0.199	10	30		ACEERN
CNc1cnn([C@@H](C)C#N)c(=O)c1	232374829	344675854	/nfs/dbraw/zinc/67/58/54/344675854.db2.gz	GMOVMBROMYXYNL-LURJTMIESA-N	0	0	178.195	0.370	10	30		ACEERN
C#CCCn1ncc(NC)cc1=O	232374232	344675865	/nfs/dbraw/zinc/67/58/65/344675865.db2.gz	LTCQWJDPLZPLOT-UHFFFAOYSA-N	0	0	177.207	0.308	10	30		ACEERN
Cc1cc(C(=O)NO)ccc1O	232384654	344675897	/nfs/dbraw/zinc/67/58/97/344675897.db2.gz	RZYJPKQOOAKGMT-UHFFFAOYSA-N	0	0	167.164	0.820	10	30		ACEERN
C#CCn1ncc(NCC)cc1=O	232375728	344675937	/nfs/dbraw/zinc/67/59/37/344675937.db2.gz	YZQFUKIUPFQWKP-UHFFFAOYSA-N	0	0	177.207	0.308	10	30		ACEERN
CNc1cnn([C@H](C)C#N)c(=O)c1	232374831	344675997	/nfs/dbraw/zinc/67/59/97/344675997.db2.gz	GMOVMBROMYXYNL-ZCFIWIBFSA-N	0	0	178.195	0.370	10	30		ACEERN
CCNc1cnn([C@H](C)C#N)c(=O)c1	232376011	344676017	/nfs/dbraw/zinc/67/60/17/344676017.db2.gz	ZTXRVSBOLPWKTH-SSDOTTSWSA-N	0	0	192.222	0.760	10	30		ACEERN
C#CC[NH2+][C@@H]1CC[C@H]1C(=O)[O-]	232423726	344676132	/nfs/dbraw/zinc/67/61/32/344676132.db2.gz	ROICVILZOYPGLY-RNFRBKRXSA-N	0	0	153.181	0.072	10	30		ACEERN
C#CC[NH2+][C@H]1CC[C@@H]1C(=O)[O-]	232423724	344676394	/nfs/dbraw/zinc/67/63/94/344676394.db2.gz	ROICVILZOYPGLY-BQBZGAKWSA-N	0	0	153.181	0.072	10	30		ACEERN
C#CC[NH2+][C@H]1CC[C@H]1C(=O)[O-]	232423728	344676448	/nfs/dbraw/zinc/67/64/48/344676448.db2.gz	ROICVILZOYPGLY-RQJHMYQMSA-N	0	0	153.181	0.072	10	30		ACEERN
C#CC[NH2+][C@@H]1CC[C@@H]1C(=O)[O-]	232423723	344676563	/nfs/dbraw/zinc/67/65/63/344676563.db2.gz	ROICVILZOYPGLY-NKWVEPMBSA-N	0	0	153.181	0.072	10	30		ACEERN
CC#CCC[C@@H](O)CC1OCCO1	232450446	344677189	/nfs/dbraw/zinc/67/71/89/344677189.db2.gz	FGHHGOYVCVCZOM-SECBINFHSA-N	0	0	184.235	0.914	10	30		ACEERN
CC#CCC[C@H](O)CC1OCCO1	232460481	344677810	/nfs/dbraw/zinc/67/78/10/344677810.db2.gz	FGHHGOYVCVCZOM-VIFPVBQESA-N	0	0	184.235	0.914	10	30		ACEERN
C=C(C)CNc1cc(N)nc(N)n1	232462840	344678114	/nfs/dbraw/zinc/67/81/14/344678114.db2.gz	HQDAYIPYXGQOHV-UHFFFAOYSA-N	0	0	179.227	0.629	10	30		ACEERN
CC#CCNC(=O)[C@H](C)S	232472368	344679293	/nfs/dbraw/zinc/67/92/93/344679293.db2.gz	SGCIFAHYJWTCLF-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C#CCCOc1nccnc1C#N	232473141	344679322	/nfs/dbraw/zinc/67/93/22/344679322.db2.gz	ZTSRJFROGBSPQL-UHFFFAOYSA-N	0	0	173.175	0.750	10	30		ACEERN
CC#CCNC(=O)CCS	232469973	344679390	/nfs/dbraw/zinc/67/93/90/344679390.db2.gz	JBLBODSNELUTMK-UHFFFAOYSA-N	0	0	157.238	0.446	10	30		ACEERN
CC#CCNC(=O)[C@@H](C)S	232471782	344679486	/nfs/dbraw/zinc/67/94/86/344679486.db2.gz	SGCIFAHYJWTCLF-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
C#CCNCc1cccnn1	232477548	344679852	/nfs/dbraw/zinc/67/98/52/344679852.db2.gz	HPIQEGWIFRQWRD-UHFFFAOYSA-N	0	0	147.181	0.199	10	30		ACEERN
C=CC(=O)CC1OCCO1	232484896	344679976	/nfs/dbraw/zinc/67/99/76/344679976.db2.gz	GVPQGHCRDFBYSW-UHFFFAOYSA-N	0	0	142.154	0.505	10	30		ACEERN
C#CCC(=O)[C@H](O)C(C)(C)C	232494124	344680279	/nfs/dbraw/zinc/68/02/79/344680279.db2.gz	MZQTWKVDOSFTIW-QMMMGPOBSA-N	0	0	154.209	0.986	10	30		ACEERN
C#CCC(=O)[C@@H](O)C(C)(C)C	232505766	344680381	/nfs/dbraw/zinc/68/03/81/344680381.db2.gz	MZQTWKVDOSFTIW-MRVPVSSYSA-N	0	0	154.209	0.986	10	30		ACEERN
C#CC(=O)[C@H](O)C(C)(C)C	232494024	344680510	/nfs/dbraw/zinc/68/05/10/344680510.db2.gz	FHYGXMXGAPQERE-ZETCQYMHSA-N	0	0	140.182	0.596	10	30		ACEERN
C#CC(=O)[C@@H](O)C(C)(C)C	232505693	344680534	/nfs/dbraw/zinc/68/05/34/344680534.db2.gz	FHYGXMXGAPQERE-SSDOTTSWSA-N	0	0	140.182	0.596	10	30		ACEERN
C#CCCC(=O)NC(C)(C)C#C	232531528	344681491	/nfs/dbraw/zinc/68/14/91/344681491.db2.gz	QEIXGTRSKMUKSA-UHFFFAOYSA-N	0	0	163.220	0.928	10	30		ACEERN
C#CC(C)(C)NC(=O)CCS	232532101	344681607	/nfs/dbraw/zinc/68/16/07/344681607.db2.gz	WJGZANBJUZBASH-UHFFFAOYSA-N	0	0	171.265	0.834	10	30		ACEERN
C#CC(C)(C)Nc1ccnc(N)n1	232537296	344681612	/nfs/dbraw/zinc/68/16/12/344681612.db2.gz	PYMDJOKTKRLACL-UHFFFAOYSA-N	0	0	176.223	0.883	10	30		ACEERN
c1c[nH]c(SC[C@@H]2CO2)n1	232556362	344682405	/nfs/dbraw/zinc/68/24/05/344682405.db2.gz	FUECQHPFRMDXBC-YFKPBYRVSA-N	0	0	156.210	0.901	10	30		ACEERN
c1c[nH]c(SC[C@H]2CO2)n1	232556640	344682410	/nfs/dbraw/zinc/68/24/10/344682410.db2.gz	FUECQHPFRMDXBC-RXMQYKEDSA-N	0	0	156.210	0.901	10	30		ACEERN
CC(C)=CC(=O)Cc1cn(C)nn1	232555898	344682438	/nfs/dbraw/zinc/68/24/38/344682438.db2.gz	KHPYZWCPVYYREC-UHFFFAOYSA-N	0	0	179.223	0.893	10	30		ACEERN
CC#CC[C@@H](O)[C@@H](C)O	232559078	344682644	/nfs/dbraw/zinc/68/26/44/344682644.db2.gz	TXHTUNLCTUSVOG-RNFRBKRXSA-N	0	0	128.171	0.142	10	30		ACEERN
C=C(C)[C@@H](O)CC1OCCO1	232560485	344682737	/nfs/dbraw/zinc/68/27/37/344682737.db2.gz	SLFDRTUJFQULSM-ZETCQYMHSA-N	0	0	158.197	0.686	10	30		ACEERN
CC#CC[C@@H](O)[C@H](C)O	232559614	344682774	/nfs/dbraw/zinc/68/27/74/344682774.db2.gz	TXHTUNLCTUSVOG-NKWVEPMBSA-N	0	0	128.171	0.142	10	30		ACEERN
CC#CC[C@@]1(C(C)=O)CCOC1=O	232562138	344682932	/nfs/dbraw/zinc/68/29/32/344682932.db2.gz	HHRURHFWXBSBDA-JTQLQIEISA-N	0	0	180.203	0.922	10	30		ACEERN
C/C=C/C(=O)c1cnnn1C	232563054	344683092	/nfs/dbraw/zinc/68/30/92/344683092.db2.gz	ONAFBELATKEKIW-ONEGZZNKSA-N	0	0	151.169	0.574	10	30		ACEERN
C=C(C)C(=O)CC1OCCO1	232572137	344683654	/nfs/dbraw/zinc/68/36/54/344683654.db2.gz	USAIZAAWSMGBAT-UHFFFAOYSA-N	0	0	156.181	0.895	10	30		ACEERN
CC#CCn1cnc(C=O)c1	232570876	344683726	/nfs/dbraw/zinc/68/37/26/344683726.db2.gz	BKBVXQLSDOVOLN-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
CC#CC[C@]1(C(C)=O)CCOC1=O	232569798	344683801	/nfs/dbraw/zinc/68/38/01/344683801.db2.gz	HHRURHFWXBSBDA-SNVBAGLBSA-N	0	0	180.203	0.922	10	30		ACEERN
CC#CC[C@H](O)[C@H](C)O	232567777	344683809	/nfs/dbraw/zinc/68/38/09/344683809.db2.gz	TXHTUNLCTUSVOG-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
C=C(C)C(=O)[C@H](O)C1CC1	232577527	344683906	/nfs/dbraw/zinc/68/39/06/344683906.db2.gz	ZEXOIAVRUDXEMD-MRVPVSSYSA-N	0	0	140.182	0.903	10	30		ACEERN
C=C(C)C(=O)[C@@H](O)C1CC1	232576508	344684076	/nfs/dbraw/zinc/68/40/76/344684076.db2.gz	ZEXOIAVRUDXEMD-QMMMGPOBSA-N	0	0	140.182	0.903	10	30		ACEERN
C#CCC[C@]1(C(C)=O)CCOC1=O	232584645	344684344	/nfs/dbraw/zinc/68/43/44/344684344.db2.gz	YPRJONCOSCKDTJ-SNVBAGLBSA-N	0	0	180.203	0.922	10	30		ACEERN
C#CCN(C)C(=O)C#CC	232579761	344684360	/nfs/dbraw/zinc/68/43/60/344684360.db2.gz	XJHCQSMPWZITGG-UHFFFAOYSA-N	0	0	135.166	0.101	10	30		ACEERN
C=C(C)C(=O)c1cnnn1C	232580750	344684383	/nfs/dbraw/zinc/68/43/83/344684383.db2.gz	DEJOWALQFLXMCP-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
CC#CC(=O)N(C)C(C)(C)CO	232579403	344684474	/nfs/dbraw/zinc/68/44/74/344684474.db2.gz	UHGNSACIOQDNSM-UHFFFAOYSA-N	0	0	169.224	0.239	10	30		ACEERN
CC(C)=CCNC(=O)CC#N	232588847	344684867	/nfs/dbraw/zinc/68/48/67/344684867.db2.gz	BPUCDPOBKVAGCR-UHFFFAOYSA-N	0	0	152.197	0.982	10	30		ACEERN
C#CCC(=O)NCC(=C)C	232589585	344684873	/nfs/dbraw/zinc/68/48/73/344684873.db2.gz	GSDDTUWPLNLKJU-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C=CCCNC(=O)C#CC	232612369	344685514	/nfs/dbraw/zinc/68/55/14/344685514.db2.gz	SCQUSGVTSXIKKX-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CCC(=O)NCC=C	232608505	344685555	/nfs/dbraw/zinc/68/55/55/344685555.db2.gz	IXDNCRZELCKZRE-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
C=C(C)CNC(=O)C#CC	232610380	344685558	/nfs/dbraw/zinc/68/55/58/344685558.db2.gz	FGWAVOXCYOVFSR-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
CC#CC(=O)NC(C)(C)[C@@H](C)O	232608031	344685578	/nfs/dbraw/zinc/68/55/78/344685578.db2.gz	XQIMVCMJFKRKJB-SSDOTTSWSA-N	0	0	169.224	0.285	10	30		ACEERN
C#CCCNC(=O)C#CC	232612145	344685593	/nfs/dbraw/zinc/68/55/93/344685593.db2.gz	DCLASHYMFMDHMZ-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
CC#CC(=O)NC1(CO)CCCCC1	232609053	344685674	/nfs/dbraw/zinc/68/56/74/344685674.db2.gz	HKQSGIPRZZPIIE-UHFFFAOYSA-N	0	0	195.262	0.821	10	30		ACEERN
C=CCNC1(C#N)CC1	232610787	344685685	/nfs/dbraw/zinc/68/56/85/344685685.db2.gz	FRPFZENTCHARBL-UHFFFAOYSA-N	0	0	122.171	0.818	10	30		ACEERN
CC#CC(=O)NC1(CO)CCC1	232608965	344685696	/nfs/dbraw/zinc/68/56/96/344685696.db2.gz	HZLQMDOHOYWEIM-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
CC#CC(=O)NC(C)(C)[C@H](C)O	232608057	344685715	/nfs/dbraw/zinc/68/57/15/344685715.db2.gz	XQIMVCMJFKRKJB-ZETCQYMHSA-N	0	0	169.224	0.285	10	30		ACEERN
CC#CC(=O)NC1CC1	232609261	344685722	/nfs/dbraw/zinc/68/57/22/344685722.db2.gz	ZNQUFDMDDNODKO-UHFFFAOYSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCC[C@@]1(C(C)=O)CCOC1=O	232620554	344685853	/nfs/dbraw/zinc/68/58/53/344685853.db2.gz	YPRJONCOSCKDTJ-JTQLQIEISA-N	0	0	180.203	0.922	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCC[C@@H]1O	232617989	344685857	/nfs/dbraw/zinc/68/58/57/344685857.db2.gz	KHDKXDOMZNVSOQ-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCC[C@@H]1O	232620007	344685893	/nfs/dbraw/zinc/68/58/93/344685893.db2.gz	KHDKXDOMZNVSOQ-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NCc1cn[nH]c1	232622114	344685964	/nfs/dbraw/zinc/68/59/64/344685964.db2.gz	NFQFWYWCPQZJRU-UHFFFAOYSA-N	0	0	163.180	0.049	10	30		ACEERN
C#C[C@H](C)NC(=O)C#CC	232623577	344685998	/nfs/dbraw/zinc/68/59/98/344685998.db2.gz	YBXQPAJYYGYUMI-ZETCQYMHSA-N	0	0	135.166	0.148	10	30		ACEERN
C#CCC(=O)NCC(C)C	232614898	344686079	/nfs/dbraw/zinc/68/60/79/344686079.db2.gz	FKUSSJSZFYMVHO-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
CC#CC(=O)N[C@H](C)[C@H](C)CO	232631792	344686225	/nfs/dbraw/zinc/68/62/25/344686225.db2.gz	CBNFXIPJVWTJBZ-HTQZYQBOSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@H](C)CO	232624436	344686302	/nfs/dbraw/zinc/68/63/02/344686302.db2.gz	CBNFXIPJVWTJBZ-SFYZADRCSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C#CC	232631231	344686305	/nfs/dbraw/zinc/68/63/05/344686305.db2.gz	PMFBTUKICOBQEI-MRVPVSSYSA-N	0	0	149.193	0.538	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1ncc[nH]1	232624802	344686314	/nfs/dbraw/zinc/68/63/14/344686314.db2.gz	BHQDQMZYWQSKOX-ZETCQYMHSA-N	0	0	177.207	0.610	10	30		ACEERN
C#CC[C@H](C)NC(=O)C#CC	232623732	344686344	/nfs/dbraw/zinc/68/63/44/344686344.db2.gz	PMFBTUKICOBQEI-QMMMGPOBSA-N	0	0	149.193	0.538	10	30		ACEERN
CC#CC(=O)N[C@H](C)[C@@H](C)CO	232631686	344686347	/nfs/dbraw/zinc/68/63/47/344686347.db2.gz	CBNFXIPJVWTJBZ-JGVFFNPUSA-N	0	0	169.224	0.143	10	30		ACEERN
Cc1cccc2c1NC(=O)/C2=N\N	232643433	344686485	/nfs/dbraw/zinc/68/64/85/344686485.db2.gz	HBKANGFRGQVFNT-UHFFFAOYSA-N	0	0	175.191	0.610	10	30		ACEERN
C#CCCC(=O)NC(C)C	232641094	344686605	/nfs/dbraw/zinc/68/66/05/344686605.db2.gz	XXBDDKJFROTKRI-UHFFFAOYSA-N	0	0	139.198	0.924	10	30		ACEERN
CC#CC(=O)Nc1n[nH]cc1C	232636629	344686640	/nfs/dbraw/zinc/68/66/40/344686640.db2.gz	BQFBGBVFZIHSGY-UHFFFAOYSA-N	0	0	163.180	0.680	10	30		ACEERN
CC#CC(=O)N[C@H]1CCCC[C@H]1O	232634371	344686765	/nfs/dbraw/zinc/68/67/65/344686765.db2.gz	IESYZFSWJMTYOV-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
CC#CC(=O)Nc1ncc[nH]1	232648856	344686856	/nfs/dbraw/zinc/68/68/56/344686856.db2.gz	SCZANGKYULYDEV-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
CC#CC(=O)Nc1ccc(N)nc1	232644305	344686876	/nfs/dbraw/zinc/68/68/76/344686876.db2.gz	GJQFPBIWABEHMM-UHFFFAOYSA-N	0	0	175.191	0.626	10	30		ACEERN
CC#CCC(=O)[C@H](O)C(C)C	232653620	344686881	/nfs/dbraw/zinc/68/68/81/344686881.db2.gz	LDFBRZPVTLRUTQ-SECBINFHSA-N	0	0	154.209	0.986	10	30		ACEERN
CC#CCC(=O)CC1OCCO1	232652205	344686902	/nfs/dbraw/zinc/68/69/02/344686902.db2.gz	DTDWPDLXXHYWDE-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
CC#CCC(=O)[C@@H](O)C1CC1	232652850	344686913	/nfs/dbraw/zinc/68/69/13/344686913.db2.gz	OMNUNVUHAQXOLG-VIFPVBQESA-N	0	0	152.193	0.740	10	30		ACEERN
CC#CCC(=O)C(C)(C)O	232651089	344686941	/nfs/dbraw/zinc/68/69/41/344686941.db2.gz	AWYRBDPPBYPYCA-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
CC#CCC(=O)[C@H](C)O	232653494	344687055	/nfs/dbraw/zinc/68/70/55/344687055.db2.gz	SWQGWGQHOXZESO-LURJTMIESA-N	0	0	126.155	0.350	10	30		ACEERN
CC#CCC(=O)[C@@H](O)C(C)C	232652799	344687130	/nfs/dbraw/zinc/68/71/30/344687130.db2.gz	LDFBRZPVTLRUTQ-VIFPVBQESA-N	0	0	154.209	0.986	10	30		ACEERN
CC#CCC(=O)[C@@H](C)O	232652626	344687150	/nfs/dbraw/zinc/68/71/50/344687150.db2.gz	SWQGWGQHOXZESO-ZCFIWIBFSA-N	0	0	126.155	0.350	10	30		ACEERN
CC#CCC(=O)[C@H](O)C1CC1	232653650	344687161	/nfs/dbraw/zinc/68/71/61/344687161.db2.gz	OMNUNVUHAQXOLG-SECBINFHSA-N	0	0	152.193	0.740	10	30		ACEERN
CC(C)NC(=NN)c1cn(C)cn1	232667050	344687406	/nfs/dbraw/zinc/68/74/06/344687406.db2.gz	YNYZCCLBNAOLBG-UHFFFAOYSA-N	0	0	181.243	0.038	10	30		ACEERN
CC#CCCC(=O)[C@@H](C)O	232657592	344687412	/nfs/dbraw/zinc/68/74/12/344687412.db2.gz	AMUHOPZJNSJVSV-SSDOTTSWSA-N	0	0	140.182	0.740	10	30		ACEERN
CC(C)NC(=NN)c1cncs1	232667226	344687419	/nfs/dbraw/zinc/68/74/19/344687419.db2.gz	IYKAISGOJYMKTG-UHFFFAOYSA-N	0	0	184.268	0.761	10	30		ACEERN
CC#CCCC(=O)[C@H](C)O	232658297	344687442	/nfs/dbraw/zinc/68/74/42/344687442.db2.gz	AMUHOPZJNSJVSV-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
CC(C)NC(=O)[C@H](C)S	232659527	344687496	/nfs/dbraw/zinc/68/74/96/344687496.db2.gz	XVNHBFWUKYTCJY-YFKPBYRVSA-N	0	0	147.243	0.829	10	30		ACEERN
C#CCC(=O)[C@H](O)C(C)C	232708710	344687996	/nfs/dbraw/zinc/68/79/96/344687996.db2.gz	ZDYIYRRWBALMDQ-MRVPVSSYSA-N	0	0	140.182	0.596	10	30		ACEERN
C#CC(=O)[C@H](O)C(C)C	232707828	344688082	/nfs/dbraw/zinc/68/80/82/344688082.db2.gz	QDMAZTINEGTSPN-SSDOTTSWSA-N	0	0	126.155	0.206	10	30		ACEERN
COC1CC(N[C@@H](C)C#N)C1	234669643	344725203	/nfs/dbraw/zinc/72/52/03/344725203.db2.gz	HNZWKEODBLHIEI-KKMMWDRVSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCNC(=O)[C@@H](S)C(C)C	232718001	344688601	/nfs/dbraw/zinc/68/86/01/344688601.db2.gz	GFRZLTTZXYPXKM-ZETCQYMHSA-N	0	0	171.265	0.690	10	30		ACEERN
C#CC(=O)[C@@H](O)C(C)C	232747969	344689129	/nfs/dbraw/zinc/68/91/29/344689129.db2.gz	QDMAZTINEGTSPN-ZETCQYMHSA-N	0	0	126.155	0.206	10	30		ACEERN
C#CCC(=O)[C@@H](O)C(C)C	232748686	344689145	/nfs/dbraw/zinc/68/91/45/344689145.db2.gz	ZDYIYRRWBALMDQ-QMMMGPOBSA-N	0	0	140.182	0.596	10	30		ACEERN
C#CCNC(=O)[C@H](S)C(C)C	232760214	344689360	/nfs/dbraw/zinc/68/93/60/344689360.db2.gz	GFRZLTTZXYPXKM-SSDOTTSWSA-N	0	0	171.265	0.690	10	30		ACEERN
CC1(C)[C@@H](c2nc(N)no2)[C@H]1C#N	232781419	344689801	/nfs/dbraw/zinc/68/98/01/344689801.db2.gz	DMDNLBAUNZFHGI-RFZPGFLSSA-N	0	0	178.195	0.915	10	30		ACEERN
CC1CC(N)(C#N)C1	232781251	344689835	/nfs/dbraw/zinc/68/98/35/344689835.db2.gz	XPLUQNQNLCYYLS-UHFFFAOYSA-N	0	0	110.160	0.637	10	30		ACEERN
CC1CC(=NNC(N)=S)C1	232774307	344689940	/nfs/dbraw/zinc/68/99/40/344689940.db2.gz	YPMQOZLJVWKBKC-UHFFFAOYSA-N	0	0	157.242	0.606	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@@H](O)C1(C)C	232778231	344689946	/nfs/dbraw/zinc/68/99/46/344689946.db2.gz	YLKGPZMEWGOPEI-HTQZYQBOSA-N	0	0	181.235	0.285	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@H](O)C1(C)C	232779257	344690024	/nfs/dbraw/zinc/69/00/24/344690024.db2.gz	YLKGPZMEWGOPEI-SFYZADRCSA-N	0	0	181.235	0.285	10	30		ACEERN
CC1CC(C#N)(NCCO)C1	232785197	344690252	/nfs/dbraw/zinc/69/02/52/344690252.db2.gz	BEKKREJFHYRXSZ-UHFFFAOYSA-N	0	0	154.213	0.261	10	30		ACEERN
CC1CC(O)(CC=O)C1	232787670	344690359	/nfs/dbraw/zinc/69/03/59/344690359.db2.gz	OSSJFYPHCWVJNA-UHFFFAOYSA-N	0	0	128.171	0.736	10	30		ACEERN
C#CCNC1(C#N)CC(C)C1	232783306	344690453	/nfs/dbraw/zinc/69/04/53/344690453.db2.gz	KOAUPIFKYNGRDY-UHFFFAOYSA-N	0	0	148.209	0.901	10	30		ACEERN
CC1(CNC(=O)CS)CC1	232789864	344690506	/nfs/dbraw/zinc/69/05/06/344690506.db2.gz	FGKVQWAWGXUNTC-UHFFFAOYSA-N	0	0	159.254	0.833	10	30		ACEERN
CC1(C)[C@H](C#N)[C@H]1c1nc(N)no1	232787308	344690533	/nfs/dbraw/zinc/69/05/33/344690533.db2.gz	DMDNLBAUNZFHGI-UHNVWZDZSA-N	0	0	178.195	0.915	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CC1(C)C	232801590	344691207	/nfs/dbraw/zinc/69/12/07/344691207.db2.gz	IRZAPGONDNUKDE-HTQZYQBOSA-N	0	0	152.241	0.888	10	30		ACEERN
CC(C)n1cc(C(N)=NN)cn1	232798499	344691258	/nfs/dbraw/zinc/69/12/58/344691258.db2.gz	HUMFQXCJDMTYRN-UHFFFAOYSA-N	0	0	167.216	0.043	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CC1(C)C	232797156	344691250	/nfs/dbraw/zinc/69/12/50/344691250.db2.gz	FHADRAGZDDYOQX-NKWVEPMBSA-N	0	0	138.214	0.498	10	30		ACEERN
CC(C)[C@@H](S)C(N)=O	232795088	344691492	/nfs/dbraw/zinc/69/14/92/344691492.db2.gz	BJHYEPCZATVESE-SCSAIBSYSA-N	0	0	133.216	0.426	10	30		ACEERN
CC1(CNCC#N)CC1	232803679	344691881	/nfs/dbraw/zinc/69/18/81/344691881.db2.gz	QPVBFMHCDBLJQA-UHFFFAOYSA-N	0	0	124.187	0.900	10	30		ACEERN
CC1(CNCC#N)CCOCC1	232803837	344691912	/nfs/dbraw/zinc/69/19/12/344691912.db2.gz	FSLKITJZCWDXKB-UHFFFAOYSA-N	0	0	168.240	0.916	10	30		ACEERN
CC(C)n1cc([C@@H](N)C#N)cn1	232811663	344692445	/nfs/dbraw/zinc/69/24/45/344692445.db2.gz	MHIIKUSNDKYSKD-QMMMGPOBSA-N	0	0	164.212	0.987	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC1(C)C	232816079	344692460	/nfs/dbraw/zinc/69/24/60/344692460.db2.gz	FHADRAGZDDYOQX-RQJHMYQMSA-N	0	0	138.214	0.498	10	30		ACEERN
CC(C)n1cc([C@H](N)C#N)cn1	232819180	344692874	/nfs/dbraw/zinc/69/28/74/344692874.db2.gz	MHIIKUSNDKYSKD-MRVPVSSYSA-N	0	0	164.212	0.987	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@@H](O)C1(C)C	232816509	344692984	/nfs/dbraw/zinc/69/29/84/344692984.db2.gz	YLKGPZMEWGOPEI-JGVFFNPUSA-N	0	0	181.235	0.285	10	30		ACEERN
CC1(NC(=O)CCS)CC1	232824677	344693331	/nfs/dbraw/zinc/69/33/31/344693331.db2.gz	MQFRRQBGXUUGBI-UHFFFAOYSA-N	0	0	159.254	0.975	10	30		ACEERN
CC1CC(C#N)(N2CCN(C)CC2)C1	232822994	344693405	/nfs/dbraw/zinc/69/34/05/344693405.db2.gz	QNLUMJKWJGBSSL-UHFFFAOYSA-N	0	0	193.294	0.926	10	30		ACEERN
C[C@H](C#N)NC[C@H]1CCO[C@@H]1C	235220064	344736183	/nfs/dbraw/zinc/73/61/83/344736183.db2.gz	ICQJDGNJOYFNJA-IWSPIJDZSA-N	0	0	168.240	0.913	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CC1(C)C	232831936	344694047	/nfs/dbraw/zinc/69/40/47/344694047.db2.gz	IRZAPGONDNUKDE-SFYZADRCSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CCC(=O)N1CCC(C)(O)CC1	232831577	344694143	/nfs/dbraw/zinc/69/41/43/344694143.db2.gz	LXKKQZVTUCUULQ-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CC1(C)C	232846751	344694402	/nfs/dbraw/zinc/69/44/02/344694402.db2.gz	FHADRAGZDDYOQX-RNFRBKRXSA-N	0	0	138.214	0.498	10	30		ACEERN
C#CC(=O)C(O)(CC)CC	232882433	344696606	/nfs/dbraw/zinc/69/66/06/344696606.db2.gz	BLURVHQXFKNACC-UHFFFAOYSA-N	0	0	140.182	0.740	10	30		ACEERN
CC1(C)C[C@@](C#N)(OCCO)CCO1	232877892	344696274	/nfs/dbraw/zinc/69/62/74/344696274.db2.gz	GMMKRUYIQAUIMX-JTQLQIEISA-N	0	0	199.250	0.847	10	30		ACEERN
CC1(C)[C@@H](C#N)[C@H]1c1nc(N)no1	232896144	344696432	/nfs/dbraw/zinc/69/64/32/344696432.db2.gz	DMDNLBAUNZFHGI-WHFBIAKZSA-N	0	0	178.195	0.915	10	30		ACEERN
CC1(C)C[C@](C#N)(OCCO)CCO1	232894534	344696464	/nfs/dbraw/zinc/69/64/64/344696464.db2.gz	GMMKRUYIQAUIMX-SNVBAGLBSA-N	0	0	199.250	0.847	10	30		ACEERN
CC1(C)[C@@H](C#N)[C@@H]1c1nc(N)no1	232890752	344696475	/nfs/dbraw/zinc/69/64/75/344696475.db2.gz	DMDNLBAUNZFHGI-CRCLSJGQSA-N	0	0	178.195	0.915	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@H](O)C1(C)C	232916055	344696933	/nfs/dbraw/zinc/69/69/33/344696933.db2.gz	YLKGPZMEWGOPEI-YUMQZZPRSA-N	0	0	181.235	0.285	10	30		ACEERN
CC#CC(=O)N1CC(O)(CCC)C1	232964934	344698010	/nfs/dbraw/zinc/69/80/10/344698010.db2.gz	SGQUCOLCIOIZAR-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CC1(C)C	232979401	344698128	/nfs/dbraw/zinc/69/81/28/344698128.db2.gz	IRZAPGONDNUKDE-JGVFFNPUSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC1(C)C	232996540	344698215	/nfs/dbraw/zinc/69/82/15/344698215.db2.gz	FHADRAGZDDYOQX-BQBZGAKWSA-N	0	0	138.214	0.498	10	30		ACEERN
C[C@H](S)C(=O)NC[C@H]1CCOC1	235557224	344754831	/nfs/dbraw/zinc/75/48/31/344754831.db2.gz	FTKUOULBNZEVCT-NKWVEPMBSA-N	0	0	189.280	0.457	10	30		ACEERN
C#CCC(=O)[C@H](O)CCC	233297717	344700200	/nfs/dbraw/zinc/70/02/00/344700200.db2.gz	SMBCFQDPSGIBRF-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
CCCOCC(=O)N(C)[C@@H](C)C#N	233221324	344699725	/nfs/dbraw/zinc/69/97/25/344699725.db2.gz	AXGRJJHABRZGHQ-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CCCOCC(=O)N(C)[C@H](C)C#N	233221417	344699876	/nfs/dbraw/zinc/69/98/76/344699876.db2.gz	AXGRJJHABRZGHQ-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
C#C[C@@H](CCC)NC(C)=O	233293364	344700156	/nfs/dbraw/zinc/70/01/56/344700156.db2.gz	RERZIIOIYZCGNB-QMMMGPOBSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC(=O)[C@H](O)CCC	233297668	344700410	/nfs/dbraw/zinc/70/04/10/344700410.db2.gz	LIVHXHIKGSGOGG-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
C#C[C@H](CCC)NC(C)=O	233356087	344701192	/nfs/dbraw/zinc/70/11/92/344701192.db2.gz	RERZIIOIYZCGNB-MRVPVSSYSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC(=O)[C@@H](O)CCC	233368391	344701213	/nfs/dbraw/zinc/70/12/13/344701213.db2.gz	LIVHXHIKGSGOGG-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C#CCC(=O)[C@@H](O)CCC	233368753	344701277	/nfs/dbraw/zinc/70/12/77/344701277.db2.gz	SMBCFQDPSGIBRF-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
C[C@H](S)C(=O)NN1CCCCC1	235558917	344754936	/nfs/dbraw/zinc/75/49/36/344754936.db2.gz	BRZCJFXBQQEYQG-ZETCQYMHSA-N	0	0	188.296	0.822	10	30		ACEERN
CCN(C)C(=O)[C@@H](C)S	233426062	344701758	/nfs/dbraw/zinc/70/17/58/344701758.db2.gz	WLQMDBGHEJIIPW-RXMQYKEDSA-N	0	0	147.243	0.783	10	30		ACEERN
C[C@H](S)C(=O)NC[C@@H]1CCOC1	235556461	344755038	/nfs/dbraw/zinc/75/50/38/344755038.db2.gz	FTKUOULBNZEVCT-BQBZGAKWSA-N	0	0	189.280	0.457	10	30		ACEERN
CCN(C)C(=O)[C@H](C)S	233448103	344702108	/nfs/dbraw/zinc/70/21/08/344702108.db2.gz	WLQMDBGHEJIIPW-YFKPBYRVSA-N	0	0	147.243	0.783	10	30		ACEERN
C#CCN(CC)c1cc(N)nc(N)n1	233457333	344702162	/nfs/dbraw/zinc/70/21/62/344702162.db2.gz	WWVZYTNEOSPGSB-UHFFFAOYSA-N	0	0	191.238	0.101	10	30		ACEERN
CCNC1(C#N)CC(OC)C1	233498781	344702664	/nfs/dbraw/zinc/70/26/64/344702664.db2.gz	SKPUYLNYHKBWQF-UHFFFAOYSA-N	0	0	154.213	0.667	10	30		ACEERN
C#C[C@H](NCC)C(F)F	233545698	344702956	/nfs/dbraw/zinc/70/29/56/344702956.db2.gz	LIIDINMNONSTOS-YFKPBYRVSA-N	0	0	133.141	0.863	10	30		ACEERN
CCNc1ccc(N)c(C#N)n1	233637523	344703031	/nfs/dbraw/zinc/70/30/31/344703031.db2.gz	MBALXWRZGLJBRM-UHFFFAOYSA-N	0	0	162.196	0.967	10	30		ACEERN
C#C[C@@H](NCC)C(F)F	233576580	344703155	/nfs/dbraw/zinc/70/31/55/344703155.db2.gz	LIIDINMNONSTOS-RXMQYKEDSA-N	0	0	133.141	0.863	10	30		ACEERN
CCNC(=NN)c1cnc(C)s1	233640762	344703395	/nfs/dbraw/zinc/70/33/95/344703395.db2.gz	FAZJOLJZFJUQNJ-UHFFFAOYSA-N	0	0	184.268	0.681	10	30		ACEERN
CCNC(=NN)c1sc(C)nc1C	233640890	344703573	/nfs/dbraw/zinc/70/35/73/344703573.db2.gz	REZVQQUZYLLUNI-UHFFFAOYSA-N	0	0	198.295	0.990	10	30		ACEERN
C#CCC1(O)CC(OCC)C1	233730898	344703869	/nfs/dbraw/zinc/70/38/69/344703869.db2.gz	JJCIFJJELIZEOD-UHFFFAOYSA-N	0	0	154.209	0.940	10	30		ACEERN
CCOC1CC(N)(C#N)C1	233716695	344703980	/nfs/dbraw/zinc/70/39/80/344703980.db2.gz	IHEAVFHVDUTHNO-UHFFFAOYSA-N	0	0	140.186	0.406	10	30		ACEERN
CCOC1CC(C#N)(NC)C1	233723108	344704002	/nfs/dbraw/zinc/70/40/02/344704002.db2.gz	CEBPSQDMBGQSNJ-UHFFFAOYSA-N	0	0	154.213	0.667	10	30		ACEERN
CCOC[C@H](C)OCC#N	233757337	344704350	/nfs/dbraw/zinc/70/43/50/344704350.db2.gz	MURLURYROYYQQG-ZETCQYMHSA-N	0	0	143.186	0.952	10	30		ACEERN
CC#CC(=O)N[C@H](C)CC	233832562	344704743	/nfs/dbraw/zinc/70/47/43/344704743.db2.gz	SXUOEEGOTRPFLC-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CCC(=O)N[C@H](C)CC	233832884	344704920	/nfs/dbraw/zinc/70/49/20/344704920.db2.gz	CTNULYGQLKMWJE-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC[C@H](CC)NC(=O)C#CC	233874075	344705219	/nfs/dbraw/zinc/70/52/19/344705219.db2.gz	DQNMEPNSGMHTBL-VIFPVBQESA-N	0	0	163.220	0.928	10	30		ACEERN
CC#CCC(=O)[C@H](O)CC	233892967	344705725	/nfs/dbraw/zinc/70/57/25/344705725.db2.gz	SSAFFGOHWNOCON-SSDOTTSWSA-N	0	0	140.182	0.740	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@H](C)C#N	233888791	344705772	/nfs/dbraw/zinc/70/57/72/344705772.db2.gz	BMSIJDHCHFIDSX-SFYZADRCSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H](C)C#N	233898248	344705848	/nfs/dbraw/zinc/70/58/48/344705848.db2.gz	BMSIJDHCHFIDSX-YUMQZZPRSA-N	0	0	164.208	0.674	10	30		ACEERN
C#CCC(=O)[C@H](O)CC	233892961	344705857	/nfs/dbraw/zinc/70/58/57/344705857.db2.gz	XCPXBAUZRMETJZ-ZCFIWIBFSA-N	0	0	126.155	0.350	10	30		ACEERN
CC[C@@H](O)C(=O)C1=CCCO1	233892898	344705953	/nfs/dbraw/zinc/70/59/53/344705953.db2.gz	MJLJOXAPBMQORY-ZCFIWIBFSA-N	0	0	156.181	0.631	10	30		ACEERN
CC[C@H](C#N)OCCO	233903954	344706156	/nfs/dbraw/zinc/70/61/56/344706156.db2.gz	IRSBPFDODQKTME-ZCFIWIBFSA-N	0	0	129.159	0.297	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1ccnnc1	233906213	344706201	/nfs/dbraw/zinc/70/62/01/344706201.db2.gz	NCBBFBSIPNZEJR-VIFPVBQESA-N	0	0	189.218	0.618	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CC	233904434	344706324	/nfs/dbraw/zinc/70/63/24/344706324.db2.gz	QEGDWCWGZOAATG-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1ccon1	233906714	344706355	/nfs/dbraw/zinc/70/63/55/344706355.db2.gz	FCYGOVOJZVHDBD-ZETCQYMHSA-N	0	0	178.191	0.816	10	30		ACEERN
C#CC(=O)N[C@@H](C#C)CC	233901015	344706411	/nfs/dbraw/zinc/70/64/11/344706411.db2.gz	SRSQTHHFZSVLLB-ZETCQYMHSA-N	0	0	135.166	0.148	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)N[C@@H](C)C#N	233942028	344708107	/nfs/dbraw/zinc/70/81/07/344708107.db2.gz	XWDKINCKTRWBMC-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H]1C[C@H]1NC(=O)CS	233938533	344708133	/nfs/dbraw/zinc/70/81/33/344708133.db2.gz	ZWAPWPAVSAJVHY-PHDIDXHHSA-N	0	0	159.254	0.831	10	30		ACEERN
CC[C@@H]1C[C@@H]1NC(=O)CS	233934725	344708194	/nfs/dbraw/zinc/70/81/94/344708194.db2.gz	ZWAPWPAVSAJVHY-RITPCOANSA-N	0	0	159.254	0.831	10	30		ACEERN
C#CCC(=O)[C@](C)(O)CC	233957671	344708565	/nfs/dbraw/zinc/70/85/65/344708565.db2.gz	NMICEPOTGJCEFR-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
CC[C@@H]1C[C@H]1NCC#N	233949249	344708597	/nfs/dbraw/zinc/70/85/97/344708597.db2.gz	GTLJMTDTRKNOCE-RNFRBKRXSA-N	0	0	124.187	0.898	10	30		ACEERN
C=CC(=O)[C@](C)(O)CC	233957644	344708642	/nfs/dbraw/zinc/70/86/42/344708642.db2.gz	MWQSBOGDGVOPRJ-SSDOTTSWSA-N	0	0	128.171	0.903	10	30		ACEERN
C#CC(=O)[C@](C)(O)CC	233957474	344708789	/nfs/dbraw/zinc/70/87/89/344708789.db2.gz	PTPXUOTUOWEFKC-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CCN(C)c1noc(CC#N)n1	233992812	344709312	/nfs/dbraw/zinc/70/93/12/344709312.db2.gz	LEVCDMSIABOWKN-UHFFFAOYSA-N	0	0	166.184	0.592	10	30		ACEERN
CCN(C)c1ncc(C#N)cc1N	233989972	344709331	/nfs/dbraw/zinc/70/93/31/344709331.db2.gz	FSDWDSOWONAELA-UHFFFAOYSA-N	0	0	176.223	0.992	10	30		ACEERN
CCN(C)c1ccc(N)c(C#N)n1	233981512	344709365	/nfs/dbraw/zinc/70/93/65/344709365.db2.gz	NRFSFNXYLZBPRK-UHFFFAOYSA-N	0	0	176.223	0.992	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CC	234000249	344709809	/nfs/dbraw/zinc/70/98/09/344709809.db2.gz	SXUOEEGOTRPFLC-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)C#CC	234007058	344709834	/nfs/dbraw/zinc/70/98/34/344709834.db2.gz	DQNMEPNSGMHTBL-SECBINFHSA-N	0	0	163.220	0.928	10	30		ACEERN
C#CCC(=O)N[C@@H](C)CC	234000817	344709977	/nfs/dbraw/zinc/70/99/77/344709977.db2.gz	CTNULYGQLKMWJE-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1ccon1	234037488	344710138	/nfs/dbraw/zinc/71/01/38/344710138.db2.gz	FCYGOVOJZVHDBD-SSDOTTSWSA-N	0	0	178.191	0.816	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](C)C#N	234031519	344710291	/nfs/dbraw/zinc/71/02/91/344710291.db2.gz	BMSIJDHCHFIDSX-JGVFFNPUSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@H](CC)NC(=O)CC	234032615	344710312	/nfs/dbraw/zinc/71/03/12/344710312.db2.gz	QEGDWCWGZOAATG-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
C#CC(=O)N[C@H](C#C)CC	234027128	344710343	/nfs/dbraw/zinc/71/03/43/344710343.db2.gz	SRSQTHHFZSVLLB-SSDOTTSWSA-N	0	0	135.166	0.148	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](C)C#N	234041859	344710704	/nfs/dbraw/zinc/71/07/04/344710704.db2.gz	BMSIJDHCHFIDSX-HTQZYQBOSA-N	0	0	164.208	0.674	10	30		ACEERN
CC[C@@H](C#N)OCCO	234054908	344710987	/nfs/dbraw/zinc/71/09/87/344710987.db2.gz	IRSBPFDODQKTME-LURJTMIESA-N	0	0	129.159	0.297	10	30		ACEERN
CC[C@H](O)C(=O)C1=CCCO1	234054058	344711009	/nfs/dbraw/zinc/71/10/09/344711009.db2.gz	MJLJOXAPBMQORY-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
C#CCC(=O)[C@@H](O)CC	234054277	344711178	/nfs/dbraw/zinc/71/11/78/344711178.db2.gz	XCPXBAUZRMETJZ-LURJTMIESA-N	0	0	126.155	0.350	10	30		ACEERN
CC#CCC(=O)[C@@H](O)CC	234054295	344711263	/nfs/dbraw/zinc/71/12/63/344711263.db2.gz	SSAFFGOHWNOCON-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
CC[C@H]1C[C@@H]1NC(=O)CS	234071804	344711452	/nfs/dbraw/zinc/71/14/52/344711452.db2.gz	ZWAPWPAVSAJVHY-WDSKDSINSA-N	0	0	159.254	0.831	10	30		ACEERN
CC[C@H]1C[C@H]1NC(=O)CS	234062813	344711602	/nfs/dbraw/zinc/71/16/02/344711602.db2.gz	ZWAPWPAVSAJVHY-NTSWFWBYSA-N	0	0	159.254	0.831	10	30		ACEERN
CC[C@H]1C[C@H]1NCC#N	234087033	344712130	/nfs/dbraw/zinc/71/21/30/344712130.db2.gz	GTLJMTDTRKNOCE-NKWVEPMBSA-N	0	0	124.187	0.898	10	30		ACEERN
C#CCNC(=O)[C@H]1CCO[C@@H]1CC	234087666	344712172	/nfs/dbraw/zinc/71/21/72/344712172.db2.gz	YMMDKHUWKAXOAA-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
CC[C@H]1C[C@@H]1NCC#N	234095559	344712483	/nfs/dbraw/zinc/71/24/83/344712483.db2.gz	GTLJMTDTRKNOCE-BQBZGAKWSA-N	0	0	124.187	0.898	10	30		ACEERN
C#CCC(=O)[C@@](C)(O)CC	234125763	344713004	/nfs/dbraw/zinc/71/30/04/344713004.db2.gz	NMICEPOTGJCEFR-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
CC[C@](C)(OC)C(=O)N[C@H](C)C#N	234125215	344713135	/nfs/dbraw/zinc/71/31/35/344713135.db2.gz	CXOPMWGJSJVLLM-APPZFPTMSA-N	0	0	184.239	0.830	10	30		ACEERN
C#CC(=O)[C@@](C)(O)CC	234125297	344713218	/nfs/dbraw/zinc/71/32/18/344713218.db2.gz	PTPXUOTUOWEFKC-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C=CC(=O)[C@@](C)(O)CC	234125732	344713234	/nfs/dbraw/zinc/71/32/34/344713234.db2.gz	MWQSBOGDGVOPRJ-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
CC#CC(=O)Nc1cc(CC)[nH]n1	234135750	344713311	/nfs/dbraw/zinc/71/33/11/344713311.db2.gz	LYPUMYJWPLVQIV-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCO[C@@H]1CC	234134199	344713409	/nfs/dbraw/zinc/71/34/09/344713409.db2.gz	YMMDKHUWKAXOAA-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCC(=O)Nc1cc(CC)[nH]n1	234135942	344713413	/nfs/dbraw/zinc/71/34/13/344713413.db2.gz	MVOZMAAKGGPLDB-UHFFFAOYSA-N	0	0	177.207	0.934	10	30		ACEERN
CCc1ncnc([C@@H](C#N)CO)c1F	234176383	344714205	/nfs/dbraw/zinc/71/42/05/344714205.db2.gz	CZLDRSCUSMMHBK-LURJTMIESA-N	0	0	195.197	0.778	10	30		ACEERN
CCc1ncnc([C@H](C#N)CO)c1F	234176279	344714222	/nfs/dbraw/zinc/71/42/22/344714222.db2.gz	CZLDRSCUSMMHBK-ZCFIWIBFSA-N	0	0	195.197	0.778	10	30		ACEERN
CN(C)C1(C#N)CC1	234217640	344714969	/nfs/dbraw/zinc/71/49/69/344714969.db2.gz	HXGIDMLHPGMNNT-UHFFFAOYSA-N	0	0	110.160	0.604	10	30		ACEERN
CCc1occc1C(N)=NN	234217918	344715045	/nfs/dbraw/zinc/71/50/45/344715045.db2.gz	JZAKFIJJLLUEDX-UHFFFAOYSA-N	0	0	153.185	0.421	10	30		ACEERN
CCn1cc([C@@H](N)C#N)cn1	234213835	344715076	/nfs/dbraw/zinc/71/50/76/344715076.db2.gz	JFLIJGFEPMIFLK-ZETCQYMHSA-N	0	0	150.185	0.426	10	30		ACEERN
CCc1occc1C(=NN)NC	234218046	344715089	/nfs/dbraw/zinc/71/50/89/344715089.db2.gz	RACYJVHLYUVXPM-UHFFFAOYSA-N	0	0	167.212	0.682	10	30		ACEERN
CCn1cc([C@H](C#N)NC)cn1	234214711	344715115	/nfs/dbraw/zinc/71/51/15/344715115.db2.gz	VMPCJUPPWSUWPH-QMMMGPOBSA-N	0	0	164.212	0.687	10	30		ACEERN
CN(C)c1ccc(N)c(C#N)n1	234237332	344715463	/nfs/dbraw/zinc/71/54/63/344715463.db2.gz	HCUBYSCFBOZEQZ-UHFFFAOYSA-N	0	0	162.196	0.601	10	30		ACEERN
CCn1cc([C@H](N)C#N)cn1	234223666	344715525	/nfs/dbraw/zinc/71/55/25/344715525.db2.gz	JFLIJGFEPMIFLK-SSDOTTSWSA-N	0	0	150.185	0.426	10	30		ACEERN
CCn1cc([C@@H](C#N)NC)cn1	234224311	344715632	/nfs/dbraw/zinc/71/56/32/344715632.db2.gz	VMPCJUPPWSUWPH-MRVPVSSYSA-N	0	0	164.212	0.687	10	30		ACEERN
C#CCN(C)c1ccc(N)cn1	234254169	344715827	/nfs/dbraw/zinc/71/58/27/344715827.db2.gz	CJACEXIMFPJVIV-UHFFFAOYSA-N	0	0	161.208	0.733	10	30		ACEERN
CN(C)c1noc([C@H]2C[C@H]2C#N)n1	234244853	344715932	/nfs/dbraw/zinc/71/59/32/344715932.db2.gz	PYHHSMNNUFCLDA-WDSKDSINSA-N	0	0	178.195	0.763	10	30		ACEERN
CN(C)c1noc([C@H]2C[C@@H]2C#N)n1	234244831	344715984	/nfs/dbraw/zinc/71/59/84/344715984.db2.gz	PYHHSMNNUFCLDA-RITPCOANSA-N	0	0	178.195	0.763	10	30		ACEERN
CN(C)c1noc([C@@H]2C[C@@H]2C#N)n1	234244285	344715992	/nfs/dbraw/zinc/71/59/92/344715992.db2.gz	PYHHSMNNUFCLDA-PHDIDXHHSA-N	0	0	178.195	0.763	10	30		ACEERN
C#CCN(C)c1ncccc1N	234255530	344716035	/nfs/dbraw/zinc/71/60/35/344716035.db2.gz	AONICDGGEUUAST-UHFFFAOYSA-N	0	0	161.208	0.733	10	30		ACEERN
CN(C)c1snc(N)c1C#N	234241653	344716048	/nfs/dbraw/zinc/71/60/48/344716048.db2.gz	PPRNBXHHJPQECH-UHFFFAOYSA-N	0	0	168.225	0.663	10	30		ACEERN
CN(C)c1noc([C@@H]2C[C@H]2C#N)n1	234244316	344716086	/nfs/dbraw/zinc/71/60/86/344716086.db2.gz	PYHHSMNNUFCLDA-NTSWFWBYSA-N	0	0	178.195	0.763	10	30		ACEERN
CN(C)N=c1s[nH]c(N)c1C#N	234250253	344716126	/nfs/dbraw/zinc/71/61/26/344716126.db2.gz	FWAFNBAQKGUKJM-UHFFFAOYSA-N	0	0	183.240	0.485	10	30		ACEERN
CN(CCO)c1snc(N)c1C#N	234272751	344716566	/nfs/dbraw/zinc/71/65/66/344716566.db2.gz	BRMGBQVUKXEQGQ-UHFFFAOYSA-N	0	0	198.251	0.025	10	30		ACEERN
C#CCC(=O)N(C)[C@@H]1CCCC[C@H]1O	234297632	344716710	/nfs/dbraw/zinc/71/67/10/344716710.db2.gz	XWVJMGUVCKPLCG-NXEZZACHSA-N	0	0	195.262	0.772	10	30		ACEERN
CNC(N=N)NC(C)(C)C1CC1	234302557	344716834	/nfs/dbraw/zinc/71/68/34/344716834.db2.gz	QYGASLOWDRLKFG-UHFFFAOYSA-N	0	0	170.260	0.214	10	30		ACEERN
C#CC(=O)[C@H]1CSCCN1C	234306277	344716842	/nfs/dbraw/zinc/71/68/42/344716842.db2.gz	OOGWYMHMGOSSFV-SSDOTTSWSA-N	0	0	169.249	0.236	10	30		ACEERN
C#CCC(=O)N(C)[C@H]1CCCC[C@@H]1O	234301744	344716938	/nfs/dbraw/zinc/71/69/38/344716938.db2.gz	XWVJMGUVCKPLCG-UWVGGRQHSA-N	0	0	195.262	0.772	10	30		ACEERN
C#CCC(=O)[C@H]1CSCCN1C	234306613	344717045	/nfs/dbraw/zinc/71/70/45/344717045.db2.gz	NFXBLGWSBKOSAX-MRVPVSSYSA-N	0	0	183.276	0.626	10	30		ACEERN
C=CC(=O)[C@H]1CSCCN1C	234306573	344717050	/nfs/dbraw/zinc/71/70/50/344717050.db2.gz	YQZFZUUUDJHJRK-SSDOTTSWSA-N	0	0	171.265	0.789	10	30		ACEERN
C#CCC(=O)N(C)[C@@H]1CCCC[C@@H]1O	234320634	344717197	/nfs/dbraw/zinc/71/71/97/344717197.db2.gz	XWVJMGUVCKPLCG-ZJUUUORDSA-N	0	0	195.262	0.772	10	30		ACEERN
C#CCC(=O)N(C)[C@H]1CCCC[C@H]1O	234320753	344717436	/nfs/dbraw/zinc/71/74/36/344717436.db2.gz	XWVJMGUVCKPLCG-VHSXEESVSA-N	0	0	195.262	0.772	10	30		ACEERN
C=CC(=O)[C@@H]1CSCCN1C	234343797	344717940	/nfs/dbraw/zinc/71/79/40/344717940.db2.gz	YQZFZUUUDJHJRK-ZETCQYMHSA-N	0	0	171.265	0.789	10	30		ACEERN
C#CCC(=O)[C@@H]1CSCCN1C	234343817	344717950	/nfs/dbraw/zinc/71/79/50/344717950.db2.gz	NFXBLGWSBKOSAX-QMMMGPOBSA-N	0	0	183.276	0.626	10	30		ACEERN
CNC(=O)CC1(CS)CC1	234343259	344718050	/nfs/dbraw/zinc/71/80/50/344718050.db2.gz	XEQIFSSKGNWUMI-UHFFFAOYSA-N	0	0	159.254	0.833	10	30		ACEERN
CNC(=O)[C@H](S)C(C)C	234338575	344718075	/nfs/dbraw/zinc/71/80/75/344718075.db2.gz	VDIKJYVFAOCYRV-RXMQYKEDSA-N	0	0	147.243	0.687	10	30		ACEERN
C#CC(=O)[C@@H]1CSCCN1C	234343642	344718084	/nfs/dbraw/zinc/71/80/84/344718084.db2.gz	OOGWYMHMGOSSFV-ZETCQYMHSA-N	0	0	169.249	0.236	10	30		ACEERN
CNC1(C#N)CC(OC)C1	234348735	344718480	/nfs/dbraw/zinc/71/84/80/344718480.db2.gz	PONODGPXQHZDFF-UHFFFAOYSA-N	0	0	140.186	0.277	10	30		ACEERN
CNC1(C#N)CC(C)C1	234348716	344718699	/nfs/dbraw/zinc/71/86/99/344718699.db2.gz	CTPRLSMKBOCQPT-UHFFFAOYSA-N	0	0	124.187	0.898	10	30		ACEERN
CNC(=O)[C@@H](S)C(C)C	234360110	344719013	/nfs/dbraw/zinc/71/90/13/344719013.db2.gz	VDIKJYVFAOCYRV-YFKPBYRVSA-N	0	0	147.243	0.687	10	30		ACEERN
CNC[C@H](C#N)C(F)(F)F	234362627	344719141	/nfs/dbraw/zinc/71/91/41/344719141.db2.gz	DEKSNZYWOACSJR-BYPYZUCNSA-N	0	0	152.119	0.908	10	30		ACEERN
CNC[C@@H](C#N)C(F)(F)F	234364194	344719173	/nfs/dbraw/zinc/71/91/73/344719173.db2.gz	DEKSNZYWOACSJR-SCSAIBSYSA-N	0	0	152.119	0.908	10	30		ACEERN
C#C[C@H](NC)c1cn(C)cn1	234393430	344719599	/nfs/dbraw/zinc/71/95/99/344719599.db2.gz	FTCAYTSHWNQECG-ZETCQYMHSA-N	0	0	149.197	0.314	10	30		ACEERN
C#C[C@H](NC)C(F)F	234391382	344719715	/nfs/dbraw/zinc/71/97/15/344719715.db2.gz	CDBYRWANYQJOAA-BYPYZUCNSA-N	0	0	119.114	0.473	10	30		ACEERN
C#C[C@H](NC)c1ccc(OC)nn1	234393080	344719861	/nfs/dbraw/zinc/71/98/61/344719861.db2.gz	SYKLVDDXUDKJDI-ZETCQYMHSA-N	0	0	177.207	0.379	10	30		ACEERN
CN[C@@H](C(N)=O)c1ccccc1C#N	234415600	344720299	/nfs/dbraw/zinc/72/02/99/344720299.db2.gz	GITZBJUZGQFDFM-SECBINFHSA-N	0	0	189.218	0.304	10	30		ACEERN
C#CC[C@H](NC)C(F)F	234433274	344720408	/nfs/dbraw/zinc/72/04/08/344720408.db2.gz	ZMFDNKAJNPRVTM-YFKPBYRVSA-N	0	0	133.141	0.863	10	30		ACEERN
C#CC[C@@H](NC)C(F)F	234435641	344720816	/nfs/dbraw/zinc/72/08/16/344720816.db2.gz	ZMFDNKAJNPRVTM-RXMQYKEDSA-N	0	0	133.141	0.863	10	30		ACEERN
C#C[C@@H](NC)C(F)F	234447588	344720879	/nfs/dbraw/zinc/72/08/79/344720879.db2.gz	CDBYRWANYQJOAA-SCSAIBSYSA-N	0	0	119.114	0.473	10	30		ACEERN
C#C[C@@H](NC)c1cn(C)cn1	234449410	344720938	/nfs/dbraw/zinc/72/09/38/344720938.db2.gz	FTCAYTSHWNQECG-SSDOTTSWSA-N	0	0	149.197	0.314	10	30		ACEERN
C#C[C@@H](NC)c1ccc(OC)nn1	234449108	344720942	/nfs/dbraw/zinc/72/09/42/344720942.db2.gz	SYKLVDDXUDKJDI-SSDOTTSWSA-N	0	0	177.207	0.379	10	30		ACEERN
CN[C@@]1(C#N)CCS[C@H]1C	234437958	344721047	/nfs/dbraw/zinc/72/10/47/344721047.db2.gz	ABUJSAVINKSIES-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
CN[C@@]1(C#N)CCS[C@@H]1C	234437919	344721065	/nfs/dbraw/zinc/72/10/65/344721065.db2.gz	ABUJSAVINKSIES-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
CN[C@H](C(N)=O)c1ccccc1C#N	234469558	344721575	/nfs/dbraw/zinc/72/15/75/344721575.db2.gz	GITZBJUZGQFDFM-VIFPVBQESA-N	0	0	189.218	0.304	10	30		ACEERN
CNc1ccc(N)c(C#N)n1	234501557	344721666	/nfs/dbraw/zinc/72/16/66/344721666.db2.gz	GXUHZPDAZBGUFR-UHFFFAOYSA-N	0	0	148.169	0.577	10	30		ACEERN
CN[C@]1(C#N)CCS[C@@H]1C	234500963	344721709	/nfs/dbraw/zinc/72/17/09/344721709.db2.gz	ABUJSAVINKSIES-RQJHMYQMSA-N	0	0	156.254	0.994	10	30		ACEERN
CN[C@]1(C#N)CCS[C@H]1C	234500993	344721869	/nfs/dbraw/zinc/72/18/69/344721869.db2.gz	ABUJSAVINKSIES-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
C#C[C@@H](C)Oc1cc(NC)ncn1	234521451	344722108	/nfs/dbraw/zinc/72/21/08/344722108.db2.gz	LPNRZDKIFHQTCN-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@H](C)Oc1cc(NC)ncn1	234520907	344722111	/nfs/dbraw/zinc/72/21/11/344722111.db2.gz	LPNRZDKIFHQTCN-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)Oc1cc(NC)nc(N)n1	234521395	344722144	/nfs/dbraw/zinc/72/21/44/344722144.db2.gz	GPRSCWXUVAUADM-ZCFIWIBFSA-N	0	0	192.222	0.501	10	30		ACEERN
CNC(=NN)c1ccoc1Cl	234515370	344722187	/nfs/dbraw/zinc/72/21/87/344722187.db2.gz	GYYNVCQWBTUPPM-UHFFFAOYSA-N	0	0	173.603	0.773	10	30		ACEERN
C#C[C@H](C)Oc1cc(NC)nc(N)n1	234520825	344722205	/nfs/dbraw/zinc/72/22/05/344722205.db2.gz	GPRSCWXUVAUADM-LURJTMIESA-N	0	0	192.222	0.501	10	30		ACEERN
CNC(=NN)c1cnc(C)s1	234515482	344722245	/nfs/dbraw/zinc/72/22/45/344722245.db2.gz	PPPJECRZDDCSQS-UHFFFAOYSA-N	0	0	170.241	0.291	10	30		ACEERN
C#CCCOc1cc(NC)ncn1	234518022	344722308	/nfs/dbraw/zinc/72/23/08/344722308.db2.gz	HWEPVKPKCBQHJF-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
CNC(=NN)c1ccc(Cl)o1	234514835	344722320	/nfs/dbraw/zinc/72/23/20/344722320.db2.gz	IWPFFWUXQJITJJ-UHFFFAOYSA-N	0	0	173.603	0.773	10	30		ACEERN
CNc1sc(C#N)c(N)c1C(N)=O	234541289	344722649	/nfs/dbraw/zinc/72/26/49/344722649.db2.gz	PMVUDCLZRHBIOU-UHFFFAOYSA-N	0	0	196.235	0.343	10	30		ACEERN
CNc1sc(C(N)=O)c(N)c1C#N	234543060	344722793	/nfs/dbraw/zinc/72/27/93/344722793.db2.gz	VNRNARSXUVFRKJ-UHFFFAOYSA-N	0	0	196.235	0.343	10	30		ACEERN
CC#CCNC=CC(=O)OC	234560601	344722948	/nfs/dbraw/zinc/72/29/48/344722948.db2.gz	ANXSWYVZFVYATA-FNORWQNLSA-N	0	0	153.181	0.286	10	30		ACEERN
C#C[C@@H](C)Oc1cncc(NC)n1	234580966	344723471	/nfs/dbraw/zinc/72/34/71/344723471.db2.gz	IYBNDVZMQAQIAQ-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
COC1(CC(=O)N[C@H](C)C#N)CCC1	234597138	344723486	/nfs/dbraw/zinc/72/34/86/344723486.db2.gz	VSKGANGZGUADPP-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
COC(C)(C)C[C@@H](N)C#N	234591094	344723519	/nfs/dbraw/zinc/72/35/19/344723519.db2.gz	IYSQVVQVLFEZRN-ZCFIWIBFSA-N	0	0	142.202	0.652	10	30		ACEERN
C#C[C@H](C)Oc1cncc(NC)n1	234580889	344723529	/nfs/dbraw/zinc/72/35/29/344723529.db2.gz	IYBNDVZMQAQIAQ-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@H](C)NC=CC(=O)OC	234579346	344723538	/nfs/dbraw/zinc/72/35/38/344723538.db2.gz	ZLCPUFFYWRMUGI-XPPMVYLVSA-N	0	0	153.181	0.284	10	30		ACEERN
COC1(CC(=O)N(C)CC#N)CCC1	234576446	344723562	/nfs/dbraw/zinc/72/35/62/344723562.db2.gz	DROOVMIUHSPNMC-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
COC1CC(N/C(=N/C#N)SC)C1	234643119	344724530	/nfs/dbraw/zinc/72/45/30/344724530.db2.gz	PMBTZWRCCUROKW-UHFFFAOYSA-N	0	0	199.279	0.953	10	30		ACEERN
COC(C)(C)C[C@H](N)C#N	234639871	344724497	/nfs/dbraw/zinc/72/44/97/344724497.db2.gz	IYSQVVQVLFEZRN-LURJTMIESA-N	0	0	142.202	0.652	10	30		ACEERN
COC1CC(=NO)C1	234637183	344724540	/nfs/dbraw/zinc/72/45/40/344724540.db2.gz	KXZTUYSDVKFJKD-UHFFFAOYSA-N	0	0	115.132	0.625	10	30		ACEERN
COC1CC(NC(=O)[C@@H](C)S)C1	234654919	344724626	/nfs/dbraw/zinc/72/46/26/344724626.db2.gz	BEZNIIFDTSEHOI-GRQBKTHUSA-N	0	0	189.280	0.598	10	30		ACEERN
COC1CC(NC(=O)CS)C1	234647159	344724679	/nfs/dbraw/zinc/72/46/79/344724679.db2.gz	UUKPFZFCOMRVDR-UHFFFAOYSA-N	0	0	175.253	0.210	10	30		ACEERN
COC1CC(N)(C#N)C1	234642640	344724727	/nfs/dbraw/zinc/72/47/27/344724727.db2.gz	FDDIAMXZKABMGK-UHFFFAOYSA-N	0	0	126.159	0.016	10	30		ACEERN
COC1CC(NCC#N)C1	234658182	344725026	/nfs/dbraw/zinc/72/50/26/344725026.db2.gz	CUJWQKXGNSPCNJ-UHFFFAOYSA-N	0	0	140.186	0.277	10	30		ACEERN
COC1CC(O)(CC=O)C1	234672299	344725028	/nfs/dbraw/zinc/72/50/28/344725028.db2.gz	SZSFQPJSAKJQTB-UHFFFAOYSA-N	0	0	144.170	0.115	10	30		ACEERN
COC1CC(OS(C)(=O)=O)C1	234674282	344725036	/nfs/dbraw/zinc/72/50/36/344725036.db2.gz	VPPFAGZXGLASQF-UHFFFAOYSA-N	0	0	180.225	0.140	10	30		ACEERN
COC1CC(NC(=O)[C@H](C)S)C1	234656395	344725091	/nfs/dbraw/zinc/72/50/91/344725091.db2.gz	BEZNIIFDTSEHOI-VTSJMVTISA-N	0	0	189.280	0.598	10	30		ACEERN
COC1CC(C#N)(NC2CC2)C1	234676537	344725122	/nfs/dbraw/zinc/72/51/22/344725122.db2.gz	YYMYTZQPIDPSPL-UHFFFAOYSA-N	0	0	166.224	0.810	10	30		ACEERN
COC1CC(O)([C@H](C)C#N)C1	234673744	344725191	/nfs/dbraw/zinc/72/51/91/344725191.db2.gz	TXZLOTMCFDLWBM-JECWYVHBSA-N	0	0	155.197	0.686	10	30		ACEERN
COC1CC(N[C@H](C)C#N)C1	234670691	344725197	/nfs/dbraw/zinc/72/51/97/344725197.db2.gz	HNZWKEODBLHIEI-JECWYVHBSA-N	0	0	154.213	0.665	10	30		ACEERN
COC1CC(O)([C@@H](C)C#N)C1	234673406	344725225	/nfs/dbraw/zinc/72/52/25/344725225.db2.gz	TXZLOTMCFDLWBM-KKMMWDRVSA-N	0	0	155.197	0.686	10	30		ACEERN
COCn1c(C)ccc(C#N)c1=O	234721353	344725723	/nfs/dbraw/zinc/72/57/23/344725723.db2.gz	QDGDUQDYQZKOMH-UHFFFAOYSA-N	0	0	178.191	0.632	10	30		ACEERN
CO[C@@H]1CCCC[C@@]1(O)CC=O	234746627	344726069	/nfs/dbraw/zinc/72/60/69/344726069.db2.gz	MUVSWWVURNSWIL-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
C#C[C@]1(O)CCCC[C@H]1OC	234743644	344726106	/nfs/dbraw/zinc/72/61/06/344726106.db2.gz	FMKPVESOWKOQKV-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
CON(C)c1ccc(N)c(C#N)n1	234730487	344726153	/nfs/dbraw/zinc/72/61/53/344726153.db2.gz	LALXVSCOMHMHEU-UHFFFAOYSA-N	0	0	178.195	0.533	10	30		ACEERN
CON(C)c1ncc(C#N)cc1N	234731099	344726260	/nfs/dbraw/zinc/72/62/60/344726260.db2.gz	OTWFTEKIECANEP-UHFFFAOYSA-N	0	0	178.195	0.533	10	30		ACEERN
CO[C@@H]1CCC[C@@](N)(C#N)C1	234756596	344726521	/nfs/dbraw/zinc/72/65/21/344726521.db2.gz	NRYZUJLJPPVJJE-SFYZADRCSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@@H]1CC[C@H](NCC#N)C1	234747831	344726639	/nfs/dbraw/zinc/72/66/39/344726639.db2.gz	IPPSYZGTAWHQHU-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@@H]1CCC[C@@](O)(CC=O)C1	234759544	344726720	/nfs/dbraw/zinc/72/67/20/344726720.db2.gz	JOTYQLKMFYAEJX-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
CO[C@H]1CCC[C@](O)(CC=O)C1	234772326	344727091	/nfs/dbraw/zinc/72/70/91/344727091.db2.gz	JOTYQLKMFYAEJX-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
CO[C@H]1CCC[C@@](N)(C#N)C1	234788165	344727321	/nfs/dbraw/zinc/72/73/21/344727321.db2.gz	NRYZUJLJPPVJJE-YUMQZZPRSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@H]1CCN(C(=O)CS)C1	234781949	344727336	/nfs/dbraw/zinc/72/73/36/344727336.db2.gz	NLCUOURIHYYCJX-LURJTMIESA-N	0	0	175.253	0.164	10	30		ACEERN
CO[C@H]1CCCC[C@@]1(N)C#N	234799846	344727718	/nfs/dbraw/zinc/72/77/18/344727718.db2.gz	FMMYMKYYFIGIBL-JGVFFNPUSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@@H]1CCCC[C@]1(N)C#N	234802044	344727829	/nfs/dbraw/zinc/72/78/29/344727829.db2.gz	FMMYMKYYFIGIBL-SFYZADRCSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@@H]1CCC[C@](O)(CC=O)C1	234803070	344727839	/nfs/dbraw/zinc/72/78/39/344727839.db2.gz	JOTYQLKMFYAEJX-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
CO[C@@H]1CCC[C@](N)(C#N)C1	234800718	344727857	/nfs/dbraw/zinc/72/78/57/344727857.db2.gz	NRYZUJLJPPVJJE-HTQZYQBOSA-N	0	0	154.213	0.796	10	30		ACEERN
C#CCNc1cc(OC)nc(N)n1	234796121	344727999	/nfs/dbraw/zinc/72/79/99/344727999.db2.gz	DEODSUCNTCKGOY-UHFFFAOYSA-N	0	0	178.195	0.113	10	30		ACEERN
CO[C@@H]1CCCC[C@]1(O)CC=O	234812257	344728272	/nfs/dbraw/zinc/72/82/72/344728272.db2.gz	MUVSWWVURNSWIL-BDAKNGLRSA-N	0	0	172.224	0.896	10	30		ACEERN
CO[C@H]1CCCC[C@@]1(O)CC=O	234810278	344728326	/nfs/dbraw/zinc/72/83/26/344728326.db2.gz	MUVSWWVURNSWIL-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
C#C[C@]1(O)CCCC[C@@H]1OC	234807921	344728358	/nfs/dbraw/zinc/72/83/58/344728358.db2.gz	FMKPVESOWKOQKV-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
CO[C@@H]1CCN(C(=O)CS)C1	234812534	344728412	/nfs/dbraw/zinc/72/84/12/344728412.db2.gz	NLCUOURIHYYCJX-ZCFIWIBFSA-N	0	0	175.253	0.164	10	30		ACEERN
CO[C@H]1CCN(C2=CC(=O)CC2)C1	234844781	344729190	/nfs/dbraw/zinc/72/91/90/344729190.db2.gz	ADQLXCOKIJTFKK-JTQLQIEISA-N	0	0	181.235	0.954	10	30		ACEERN
C#C[C@H](C)Oc1cc(OC)nc(N)n1	234832617	344729271	/nfs/dbraw/zinc/72/92/71/344729271.db2.gz	ABHOFUVXMSPXLK-LURJTMIESA-N	0	0	193.206	0.468	10	30		ACEERN
C#C[C@@H](C)Oc1cc(OC)nc(N)n1	234835805	344729318	/nfs/dbraw/zinc/72/93/18/344729318.db2.gz	ABHOFUVXMSPXLK-ZCFIWIBFSA-N	0	0	193.206	0.468	10	30		ACEERN
CO[C@H]1CC[C@@H](NCC#N)C1	234829151	344729320	/nfs/dbraw/zinc/72/93/20/344729320.db2.gz	IPPSYZGTAWHQHU-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C#C[C@@H](C)Nc1cc(OC)nc(N)n1	234832559	344729323	/nfs/dbraw/zinc/72/93/23/344729323.db2.gz	YODWTRTZONNPIG-ZCFIWIBFSA-N	0	0	192.222	0.501	10	30		ACEERN
CO[C@@H]1CCN(C2=CC(=O)CC2)C1	234847243	344729388	/nfs/dbraw/zinc/72/93/88/344729388.db2.gz	ADQLXCOKIJTFKK-SNVBAGLBSA-N	0	0	181.235	0.954	10	30		ACEERN
CO[C@H]1CC[C@H](NCC#N)C1	234844956	344729483	/nfs/dbraw/zinc/72/94/83/344729483.db2.gz	IPPSYZGTAWHQHU-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C#C[C@@]1(O)CCCC[C@@H]1OC	234868111	344729609	/nfs/dbraw/zinc/72/96/09/344729609.db2.gz	FMKPVESOWKOQKV-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
CO[C@H]1CCCC[C@]1(N)C#N	234861280	344729618	/nfs/dbraw/zinc/72/96/18/344729618.db2.gz	FMMYMKYYFIGIBL-YUMQZZPRSA-N	0	0	154.213	0.796	10	30		ACEERN
CO[C@@H]1CC[C@@H](NCC#N)C1	234851252	344729621	/nfs/dbraw/zinc/72/96/21/344729621.db2.gz	IPPSYZGTAWHQHU-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CO[C@H]1CCCC[C@]1(O)CC=O	234870135	344729653	/nfs/dbraw/zinc/72/96/53/344729653.db2.gz	MUVSWWVURNSWIL-IUCAKERBSA-N	0	0	172.224	0.896	10	30		ACEERN
C#C[C@H](N)c1ccc(OC)nn1	234866760	344729809	/nfs/dbraw/zinc/72/98/09/344729809.db2.gz	VISSNESJQCXCAT-LURJTMIESA-N	0	0	163.180	0.118	10	30		ACEERN
C=CC(=O)c1ccc(OC)nn1	234881231	344730100	/nfs/dbraw/zinc/73/01/00/344730100.db2.gz	UPUBPVHEKXQEBH-UHFFFAOYSA-N	0	0	164.164	0.854	10	30		ACEERN
C#CC(=O)c1ccc(OC)nn1	234877648	344730189	/nfs/dbraw/zinc/73/01/89/344730189.db2.gz	NUBNPNQWPQUUTR-UHFFFAOYSA-N	0	0	162.148	0.301	10	30		ACEERN
C=C=CC(=O)c1ccc(OC)nn1	234881311	344730235	/nfs/dbraw/zinc/73/02/35/344730235.db2.gz	NUHIGPVVVFCWLG-UHFFFAOYSA-N	0	0	176.175	0.691	10	30		ACEERN
COc1cccnc1C#CCCO	234887971	344730312	/nfs/dbraw/zinc/73/03/12/344730312.db2.gz	JTWHUIGTCCZEQI-UHFFFAOYSA-N	0	0	177.203	0.824	10	30		ACEERN
C#C[C@@H](O)c1cccc(OC)n1	234889006	344730315	/nfs/dbraw/zinc/73/03/15/344730315.db2.gz	YBMLXJKCYUKHEU-MRVPVSSYSA-N	0	0	163.176	0.757	10	30		ACEERN
C#C[C@H](O)c1cccc(OC)n1	234875780	344730342	/nfs/dbraw/zinc/73/03/42/344730342.db2.gz	YBMLXJKCYUKHEU-QMMMGPOBSA-N	0	0	163.176	0.757	10	30		ACEERN
COc1cccnc1[C@@H](O)C=O	235012343	344731305	/nfs/dbraw/zinc/73/13/05/344731305.db2.gz	DXJKJMUQMZOSTD-LURJTMIESA-N	0	0	167.164	0.323	10	30		ACEERN
C[C@@H](C#N)n1cnc(C=O)c1	235060740	344732070	/nfs/dbraw/zinc/73/20/70/344732070.db2.gz	FNSUCFLEDJMVEO-LURJTMIESA-N	0	0	149.153	0.780	10	30		ACEERN
COc1cccnc1[C@H](O)C=O	235086437	344732398	/nfs/dbraw/zinc/73/23/98/344732398.db2.gz	DXJKJMUQMZOSTD-ZCFIWIBFSA-N	0	0	167.164	0.323	10	30		ACEERN
C#CCC(=O)N[C@@H](C)CC#C	235069146	344732413	/nfs/dbraw/zinc/73/24/13/344732413.db2.gz	GRZLVSQDQBWHPP-QMMMGPOBSA-N	0	0	149.193	0.538	10	30		ACEERN
C#CC[C@H](C)Nc1ccnc(N)n1	235084914	344732473	/nfs/dbraw/zinc/73/24/73/344732473.db2.gz	AUOVSXIITHVGFK-ZETCQYMHSA-N	0	0	176.223	0.883	10	30		ACEERN
C#CC[C@H](C)NC(=O)C(F)F	235068986	344732523	/nfs/dbraw/zinc/73/25/23/344732523.db2.gz	SODRGOCSMUMAIS-YFKPBYRVSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC[C@H](C)Nc1cc(N)nc(N)n1	235084103	344732532	/nfs/dbraw/zinc/73/25/32/344732532.db2.gz	QEKHYLLALZNMNH-LURJTMIESA-N	0	0	191.238	0.465	10	30		ACEERN
C[C@H](C#N)CNC[C@H](O)C(F)(F)F	235111395	344733228	/nfs/dbraw/zinc/73/32/28/344733228.db2.gz	YYVINUFZWRNIFL-RITPCOANSA-N	0	0	196.172	0.659	10	30		ACEERN
C[C@H](C#N)Cc1nc(N)no1	235146531	344734410	/nfs/dbraw/zinc/73/44/10/344734410.db2.gz	OGXOKFHDAKSZTA-BYPYZUCNSA-N	0	0	152.157	0.354	10	30		ACEERN
C[C@H](C#N)Cc1nc(N(C)C)no1	235146465	344734488	/nfs/dbraw/zinc/73/44/88/344734488.db2.gz	WHRYCYPSZFILDU-LURJTMIESA-N	0	0	180.211	0.838	10	30		ACEERN
CS[C@@H]1CCC[C@@H]1NC(N)N=N	235156681	344734514	/nfs/dbraw/zinc/73/45/14/344734514.db2.gz	LOMZWHDQMJMIHZ-NTSWFWBYSA-N	0	0	188.300	0.049	10	30		ACEERN
C#CCCC(=O)N[C@H](C)C#C	235180350	344734943	/nfs/dbraw/zinc/73/49/43/344734943.db2.gz	LFHOZUUHXRACRB-MRVPVSSYSA-N	0	0	149.193	0.538	10	30		ACEERN
C#CCC(=O)N[C@H](C)C#C	235173998	344734946	/nfs/dbraw/zinc/73/49/46/344734946.db2.gz	OAEKRURRVOYWQF-SSDOTTSWSA-N	0	0	135.166	0.148	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCS	235190828	344734985	/nfs/dbraw/zinc/73/49/85/344734985.db2.gz	ZYYXBGZHKVRCEH-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
C[C@H](C#N)NC(=O)C(F)F	235208401	344735467	/nfs/dbraw/zinc/73/54/67/344735467.db2.gz	JCSDRMBIXXHLFH-GSVOUGTGSA-N	0	0	148.112	0.280	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cncn1C	235203722	344735516	/nfs/dbraw/zinc/73/55/16/344735516.db2.gz	FEAFXYGGKMRMGO-SSDOTTSWSA-N	0	0	177.207	0.172	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cncn1C	235203768	344735688	/nfs/dbraw/zinc/73/56/88/344735688.db2.gz	VLKZALMJNSOWDM-ZCFIWIBFSA-N	0	0	178.195	0.062	10	30		ACEERN
C=C[C@@H](C)NN(C)C	235201942	344735752	/nfs/dbraw/zinc/73/57/52/344735752.db2.gz	HDCSPVUJEFTWMO-ZCFIWIBFSA-N	0	0	114.192	0.627	10	30		ACEERN
C[C@H](C#N)NCc1cccnn1	235202178	344735760	/nfs/dbraw/zinc/73/57/60/344735760.db2.gz	NMONMCSUMGGMOJ-SSDOTTSWSA-N	0	0	162.196	0.478	10	30		ACEERN
C[C@H](C#N)NC[C@@H]1CCO[C@@H]1C	235198578	344735762	/nfs/dbraw/zinc/73/57/62/344735762.db2.gz	ICQJDGNJOYFNJA-HLTSFMKQSA-N	0	0	168.240	0.913	10	30		ACEERN
C#C[C@@H](C)NCc1noc(C)n1	235212722	344735948	/nfs/dbraw/zinc/73/59/48/344735948.db2.gz	DMPMOZYQXBFZQS-ZCFIWIBFSA-N	0	0	165.196	0.489	10	30		ACEERN
C[C@H](C#N)NCc1ccncn1	235214283	344736017	/nfs/dbraw/zinc/73/60/17/344736017.db2.gz	CBSOMOAVVAAPPB-SSDOTTSWSA-N	0	0	162.196	0.478	10	30		ACEERN
C#C[C@@H](C)Nc1ccnc(N)n1	235223851	344736229	/nfs/dbraw/zinc/73/62/29/344736229.db2.gz	SCGVXDSRWAEJRO-ZCFIWIBFSA-N	0	0	162.196	0.492	10	30		ACEERN
C[C@@H](O)CNc1snc(N)c1C#N	235229505	344736465	/nfs/dbraw/zinc/73/64/65/344736465.db2.gz	ALIJNUQSPQHHKB-SCSAIBSYSA-N	0	0	198.251	0.390	10	30		ACEERN
C#C[C@@H](C)Oc1cncc(NN)n1	235230317	344736495	/nfs/dbraw/zinc/73/64/95/344736495.db2.gz	QITBOFFDJQFDDD-ZCFIWIBFSA-N	0	0	178.195	0.163	10	30		ACEERN
C#C[C@@H](C)Oc1cncc(N)n1	235230270	344736509	/nfs/dbraw/zinc/73/65/09/344736509.db2.gz	PNWZALMHITZKOZ-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@@H](C)Oc1cnc(N)cn1	235229823	344736597	/nfs/dbraw/zinc/73/65/97/344736597.db2.gz	IKQVIUSICLAIJU-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@@H](C)Oc1cnc(C#N)cn1	235229750	344736619	/nfs/dbraw/zinc/73/66/19/344736619.db2.gz	HAKMJAAYGIYJDK-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
C[C@H](OCC#N)[C@@H](C)O	235230325	344736654	/nfs/dbraw/zinc/73/66/54/344736654.db2.gz	UKPYKQZOVMKIKV-RITPCOANSA-N	0	0	129.159	0.296	10	30		ACEERN
C[C@@H](O)CNc1ncc(C#N)cc1N	235228644	344736661	/nfs/dbraw/zinc/73/66/61/344736661.db2.gz	AHINNAVSFFTBIX-ZCFIWIBFSA-N	0	0	192.222	0.328	10	30		ACEERN
C#C[C@@H](C)Oc1ccnc(N)n1	235229359	344736673	/nfs/dbraw/zinc/73/66/73/344736673.db2.gz	WXGXSVHEUTWMBP-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C[C@H](OC1(C#N)CC1)[C@@H](C)O	235228160	344736730	/nfs/dbraw/zinc/73/67/30/344736730.db2.gz	CCUWDGPOINDYNF-RQJHMYQMSA-N	0	0	155.197	0.828	10	30		ACEERN
C#C[C@@H](C)Oc1nccc(N)n1	235239290	344737029	/nfs/dbraw/zinc/73/70/29/344737029.db2.gz	JYCWOSIINQYVBN-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@@H](C)Oc1nc(N)nc(Cl)n1	235233680	344737049	/nfs/dbraw/zinc/73/70/49/344737049.db2.gz	CQUYHWIMACUHHA-SCSAIBSYSA-N	0	0	198.613	0.508	10	30		ACEERN
C#C[C@@H](C)Oc1ccc(N)nn1	235238947	344737083	/nfs/dbraw/zinc/73/70/83/344737083.db2.gz	AIWBQPGBFBUFPH-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C[C@@H](O)CCn1cccc(C#N)c1=O	235235001	344737114	/nfs/dbraw/zinc/73/71/14/344737114.db2.gz	BJVDUINTGGDIMT-MRVPVSSYSA-N	0	0	192.218	0.491	10	30		ACEERN
C[C@@H](O)[C@@H](C)OC1(C#N)CC1	235234843	344737133	/nfs/dbraw/zinc/73/71/33/344737133.db2.gz	CCUWDGPOINDYNF-RNFRBKRXSA-N	0	0	155.197	0.828	10	30		ACEERN
C#C[C@@H](C)Oc1ncnc(N)c1C	235240508	344737152	/nfs/dbraw/zinc/73/71/52/344737152.db2.gz	NZKDPJFLMFTFFJ-ZCFIWIBFSA-N	0	0	177.207	0.768	10	30		ACEERN
C#C[C@@H](C)Oc1nccnc1N	235240010	344737153	/nfs/dbraw/zinc/73/71/53/344737153.db2.gz	LUBMYCFEVDELKG-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@@H](C)Oc1nc(N)ncc1F	235234342	344737161	/nfs/dbraw/zinc/73/71/61/344737161.db2.gz	OIDZEZOSUILMLN-RXMQYKEDSA-N	0	0	181.170	0.598	10	30		ACEERN
C#C[C@@H](C)Oc1nc(N)ncc1C	235234240	344737168	/nfs/dbraw/zinc/73/71/68/344737168.db2.gz	MTTFXSGADDYESC-SSDOTTSWSA-N	0	0	177.207	0.768	10	30		ACEERN
C#CCC[C@H](O)[C@@H](C)O	235236066	344737193	/nfs/dbraw/zinc/73/71/93/344737193.db2.gz	YMMATQSPICDJPE-RQJHMYQMSA-N	0	0	128.171	0.142	10	30		ACEERN
C[C@@H](O)[C@@H](C)OCC#N	235236730	344737199	/nfs/dbraw/zinc/73/71/99/344737199.db2.gz	UKPYKQZOVMKIKV-PHDIDXHHSA-N	0	0	129.159	0.296	10	30		ACEERN
C=C(C)CC(=O)[C@@H](C)O	235252394	344737339	/nfs/dbraw/zinc/73/73/39/344737339.db2.gz	IFYOFLALCLRVBJ-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
C#CCCC(=O)[C@@H](C)O	235252632	344737389	/nfs/dbraw/zinc/73/73/89/344737389.db2.gz	NXWWVVIIEUKZMK-ZCFIWIBFSA-N	0	0	126.155	0.350	10	30		ACEERN
C#C[C@@H](C)Oc1cc(C)nc(N)n1	235247625	344737395	/nfs/dbraw/zinc/73/73/95/344737395.db2.gz	COZAEUORUHPHHK-SSDOTTSWSA-N	0	0	177.207	0.768	10	30		ACEERN
C[C@@H](O)C(=O)C1=COCCC1	235252251	344737423	/nfs/dbraw/zinc/73/74/23/344737423.db2.gz	KSNSHFBDUGYMRA-ZCFIWIBFSA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@@H](O)C(=O)C1=CCCO1	235252197	344737427	/nfs/dbraw/zinc/73/74/27/344737427.db2.gz	TVIFCEXZNNVVQI-RXMQYKEDSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@@H](Sc1ncco1)/C(N)=N/O	235242625	344737482	/nfs/dbraw/zinc/73/74/82/344737482.db2.gz	NQCUJJKTFHYOSX-SCSAIBSYSA-N	0	0	187.224	0.902	10	30		ACEERN
CC(C)=CC(=O)[C@@H](C)O	235252341	344737565	/nfs/dbraw/zinc/73/75/65/344737565.db2.gz	NYNXTKYUUVBWJL-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@@H](S)C(=O)N(C)C1CC1	235249588	344737669	/nfs/dbraw/zinc/73/76/69/344737669.db2.gz	QRTGEWNMRUKLDM-RXMQYKEDSA-N	0	0	159.254	0.926	10	30		ACEERN
C[C@@H](O)C1CCN(CC=O)CC1	235240695	344737676	/nfs/dbraw/zinc/73/76/76/344737676.db2.gz	ZHWJQZVJTAQOSV-MRVPVSSYSA-N	0	0	171.240	0.278	10	30		ACEERN
C[C@@H](O)C(=O)C1=CCCCO1	235252147	344737689	/nfs/dbraw/zinc/73/76/89/344737689.db2.gz	HFHUJMWDBQVTSK-ZCFIWIBFSA-N	0	0	156.181	0.631	10	30		ACEERN
C#CCCCC(=O)[C@@H](C)O	235252908	344737695	/nfs/dbraw/zinc/73/76/95/344737695.db2.gz	CKKBVZVVUCPMLO-SSDOTTSWSA-N	0	0	140.182	0.740	10	30		ACEERN
C#C[C@@H](C)Oc1cc(N)ncn1	235257283	344737896	/nfs/dbraw/zinc/73/78/96/344737896.db2.gz	PQGGUUPXLIYSFZ-ZCFIWIBFSA-N	0	0	163.180	0.459	10	30		ACEERN
C=C[C@@H](C)Nc1cc(N)nc(N)n1	235256543	344737966	/nfs/dbraw/zinc/73/79/66/344737966.db2.gz	SYEXBFQGRJZDLT-RXMQYKEDSA-N	0	0	179.227	0.627	10	30		ACEERN
C[C@@H](S)C(=O)N1CCCC1	235258054	344737974	/nfs/dbraw/zinc/73/79/74/344737974.db2.gz	JANIYGSOFIUTRU-ZCFIWIBFSA-N	0	0	159.254	0.927	10	30		ACEERN
C#C[C@@H](C)Oc1cc(N)nc(C)n1	235257193	344737986	/nfs/dbraw/zinc/73/79/86/344737986.db2.gz	ZTFWMWLXDNRSTB-ZCFIWIBFSA-N	0	0	177.207	0.768	10	30		ACEERN
C#C[C@@H](C)Nc1cc(N)nc(N)n1	235256418	344738084	/nfs/dbraw/zinc/73/80/84/344738084.db2.gz	NXHUWPFEUGTTFF-RXMQYKEDSA-N	0	0	177.211	0.075	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC[C@@H]1CO	235259782	344738367	/nfs/dbraw/zinc/73/83/67/344738367.db2.gz	POYGNEJJVSTIJV-RNFRBKRXSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC[C@H](O)C1	235260123	344738378	/nfs/dbraw/zinc/73/83/78/344738378.db2.gz	HHTNWGYNCCTNBI-RQJHMYQMSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)N1CCCOCC1	235258975	344738397	/nfs/dbraw/zinc/73/83/97/344738397.db2.gz	ORBXPJWEDAHYTD-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC[C@H]1CO	235260268	344738420	/nfs/dbraw/zinc/73/84/20/344738420.db2.gz	POYGNEJJVSTIJV-RQJHMYQMSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H]1COCCN1C(=O)[C@@H](C)S	235261780	344738441	/nfs/dbraw/zinc/73/84/41/344738441.db2.gz	SNLPVAVLQLXRQO-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H]1CN(C(=O)[C@@H](C)S)CCO1	235262160	344738496	/nfs/dbraw/zinc/73/84/96/344738496.db2.gz	KQWMBLGTDZIAFI-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@@H]1CN(C(=O)[C@@H](C)S)CCO1	235262283	344738531	/nfs/dbraw/zinc/73/85/31/344738531.db2.gz	KQWMBLGTDZIAFI-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC[C@@H](O)C1	235259554	344738639	/nfs/dbraw/zinc/73/86/39/344738639.db2.gz	HHTNWGYNCCTNBI-RNFRBKRXSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)N1CCSCC1	235262612	344738643	/nfs/dbraw/zinc/73/86/43/344738643.db2.gz	XHGZXOCEOPUTPF-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
C[C@@H](S)C(=O)N1CCOC[C@H]1C	235261962	344738656	/nfs/dbraw/zinc/73/86/56/344738656.db2.gz	SNLPVAVLQLXRQO-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@](C)(O)C1	235264316	344738910	/nfs/dbraw/zinc/73/89/10/344738910.db2.gz	FRVFTGNYMUTKGG-SVRRBLITSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@@](C)(O)C1	235263761	344739144	/nfs/dbraw/zinc/73/91/44/344739144.db2.gz	FRVFTGNYMUTKGG-HTRCEHHLSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H](S)C(=O)NC1CCOCC1	235270476	344739366	/nfs/dbraw/zinc/73/93/66/344739366.db2.gz	NESZVZXGUSWBTM-ZCFIWIBFSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](C)[C@@H](O)C1	235263774	344739191	/nfs/dbraw/zinc/73/91/91/344739191.db2.gz	DVDWZQYHRMHEHG-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](C)S	235271573	344739370	/nfs/dbraw/zinc/73/93/70/344739370.db2.gz	HSKXSVQRVQBDIX-ZCFIWIBFSA-N	0	0	159.254	0.997	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)S	235272836	344739352	/nfs/dbraw/zinc/73/93/52/344739352.db2.gz	GDIBEBAHISHGTH-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
C[C@@H](S)C(=O)NC1CCC1	235270275	344739438	/nfs/dbraw/zinc/73/94/38/344739438.db2.gz	YKRTZCASLXTGFO-RXMQYKEDSA-N	0	0	159.254	0.973	10	30		ACEERN
C=CCNC(=O)[C@@H](C)S	235272779	344739441	/nfs/dbraw/zinc/73/94/41/344739441.db2.gz	QXWFXYJIJBSXAK-RXMQYKEDSA-N	0	0	145.227	0.607	10	30		ACEERN
C[C@@H](S)C(=O)NC1(C)CC1	235269663	344739512	/nfs/dbraw/zinc/73/95/12/344739512.db2.gz	JVEHQYFZTBXYLI-RXMQYKEDSA-N	0	0	159.254	0.973	10	30		ACEERN
C[C@@H](S)C(=O)NCC(F)(F)F	235271710	344739532	/nfs/dbraw/zinc/73/95/32/344739532.db2.gz	JEVFLQMUEANAQR-GSVOUGTGSA-N	0	0	187.186	0.983	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](C)S	235269109	344739552	/nfs/dbraw/zinc/73/95/52/344739552.db2.gz	PTIXYYDBHYJPRT-ZCFIWIBFSA-N	0	0	171.265	0.833	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CS)CCO1	235278534	344739820	/nfs/dbraw/zinc/73/98/20/344739820.db2.gz	CHYPOWJUXNXKND-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H](O)[C@@H](C)SCC=O	235274817	344739978	/nfs/dbraw/zinc/73/99/78/344739978.db2.gz	XBXYNWNVWVISDP-PHDIDXHHSA-N	0	0	148.227	0.688	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@@H](C)S	235284926	344740281	/nfs/dbraw/zinc/74/02/81/344740281.db2.gz	JAGAPJOTWVQFDU-NKWVEPMBSA-N	0	0	171.265	0.833	10	30		ACEERN
C[C@@H](S)C(=O)NN1CCCCC1	235284029	344740449	/nfs/dbraw/zinc/74/04/49/344740449.db2.gz	BRZCJFXBQQEYQG-SSDOTTSWSA-N	0	0	188.296	0.822	10	30		ACEERN
C[C@@H](S)C(=O)NCc1ccnn1C	235282790	344740458	/nfs/dbraw/zinc/74/04/58/344740458.db2.gz	VGFZBGPBVGWKJD-ZCFIWIBFSA-N	0	0	199.279	0.355	10	30		ACEERN
C[C@@H]1C[C@@H](NCC#N)CCO1	235282374	344740508	/nfs/dbraw/zinc/74/05/08/344740508.db2.gz	KYCBKUJSJOYVRY-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](C)S	235284878	344740544	/nfs/dbraw/zinc/74/05/44/344740544.db2.gz	QWVVIAUXDNXWTI-NTSWFWBYSA-N	0	0	159.254	0.995	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](C)S	235284244	344740547	/nfs/dbraw/zinc/74/05/47/344740547.db2.gz	AJEDLNXFJYJULH-NTSWFWBYSA-N	0	0	157.238	0.443	10	30		ACEERN
C[C@@H](S)C(=O)NC[C@H]1CCOC1	235280215	344740555	/nfs/dbraw/zinc/74/05/55/344740555.db2.gz	FTKUOULBNZEVCT-RNFRBKRXSA-N	0	0	189.280	0.457	10	30		ACEERN
C[C@@H](S)C(=O)N[C@@]1(C)CCOC1	235289714	344740707	/nfs/dbraw/zinc/74/07/07/344740707.db2.gz	FVNVGQIDLAFFLH-SVRRBLITSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@@H](C)S	235290322	344740728	/nfs/dbraw/zinc/74/07/28/344740728.db2.gz	JAGAPJOTWVQFDU-RNFRBKRXSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](C)S	235289841	344740770	/nfs/dbraw/zinc/74/07/70/344740770.db2.gz	AJEDLNXFJYJULH-PHDIDXHHSA-N	0	0	157.238	0.443	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](C)S	235290284	344740837	/nfs/dbraw/zinc/74/08/37/344740837.db2.gz	QWVVIAUXDNXWTI-PHDIDXHHSA-N	0	0	159.254	0.995	10	30		ACEERN
C[C@@H](S)C(=O)N[C@@H]1CCCOC1	235288358	344740861	/nfs/dbraw/zinc/74/08/61/344740861.db2.gz	STRWKWXNFOOGFW-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H](S)C(=O)N[C@@H]1CCSC1	235288939	344740886	/nfs/dbraw/zinc/74/08/86/344740886.db2.gz	LTWVMRFPBOUSPB-PHDIDXHHSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@@H](S)C(=O)N[C@@H]1CCOC1	235288781	344740923	/nfs/dbraw/zinc/74/09/23/344740923.db2.gz	IFXANDIVNOFOET-PHDIDXHHSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@@H](S)C(=O)N[C@H]1CCOC1	235293298	344741237	/nfs/dbraw/zinc/74/12/37/344741237.db2.gz	IFXANDIVNOFOET-RITPCOANSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@@H](S)C(=O)N[C@]1(C)CCOC1	235294039	344741350	/nfs/dbraw/zinc/74/13/50/344741350.db2.gz	FVNVGQIDLAFFLH-HTRCEHHLSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H](S)C(=O)N[C@H]1CCCOC1	235292863	344741371	/nfs/dbraw/zinc/74/13/71/344741371.db2.gz	STRWKWXNFOOGFW-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)CCS	235292026	344741562	/nfs/dbraw/zinc/74/15/62/344741562.db2.gz	CSLMFDXZQGYYAK-RITPCOANSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@@H](S)C(=O)N[C@H]1CCSC1	235293524	344741589	/nfs/dbraw/zinc/74/15/89/344741589.db2.gz	LTWVMRFPBOUSPB-RITPCOANSA-N	0	0	191.321	0.926	10	30		ACEERN
Cc1nn(C)cc1NC(=O)[C@@H](C)S	235299722	344741789	/nfs/dbraw/zinc/74/17/89/344741789.db2.gz	GVRDDEWKYRVGRK-ZCFIWIBFSA-N	0	0	199.279	0.985	10	30		ACEERN
C[C@@H](S)C(=O)Nc1ccn(C)n1	235299609	344741903	/nfs/dbraw/zinc/74/19/03/344741903.db2.gz	ZGMFNWXUSLXVJC-RXMQYKEDSA-N	0	0	185.252	0.677	10	30		ACEERN
C[C@@H]1OCC[C@H]1SC/C(N)=N/O	235296630	344741906	/nfs/dbraw/zinc/74/19/06/344741906.db2.gz	PAYRMXAQXUKRTO-NTSWFWBYSA-N	0	0	190.268	0.643	10	30		ACEERN
C[C@@H](S)C(=O)Nc1cnn(C)c1	235299818	344741915	/nfs/dbraw/zinc/74/19/15/344741915.db2.gz	ZDUKVRRWKSLEPJ-RXMQYKEDSA-N	0	0	185.252	0.677	10	30		ACEERN
C[C@@H](S)C(=O)OC1COC1	235301219	344742147	/nfs/dbraw/zinc/74/21/47/344742147.db2.gz	FNQWPDIGBFHKJH-SCSAIBSYSA-N	0	0	162.210	0.247	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CS)CCO1	235304026	344742339	/nfs/dbraw/zinc/74/23/39/344742339.db2.gz	CHYPOWJUXNXKND-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H](S)C(=O)O[C@@H]1CCOC1	235302433	344742358	/nfs/dbraw/zinc/74/23/58/344742358.db2.gz	FNPHDKLRAQHXSA-PHDIDXHHSA-N	0	0	176.237	0.637	10	30		ACEERN
C[C@@H](S)C(=O)O[C@H]1CCOC1	235302675	344742406	/nfs/dbraw/zinc/74/24/06/344742406.db2.gz	FNPHDKLRAQHXSA-RITPCOANSA-N	0	0	176.237	0.637	10	30		ACEERN
C[C@@H]1OCC[C@H]1CNC(=O)CS	235310421	344742635	/nfs/dbraw/zinc/74/26/35/344742635.db2.gz	BSAITYSYHLXROE-BQBZGAKWSA-N	0	0	189.280	0.457	10	30		ACEERN
C[C@@H]1OCC[C@@H]1CNC(=O)CS	235313181	344742721	/nfs/dbraw/zinc/74/27/21/344742721.db2.gz	BSAITYSYHLXROE-NKWVEPMBSA-N	0	0	189.280	0.457	10	30		ACEERN
C[C@@H]1C[C@H](NCC#N)CCO1	235307127	344742923	/nfs/dbraw/zinc/74/29/23/344742923.db2.gz	KYCBKUJSJOYVRY-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H]1SCC[C@@]1(N)C#N	235341585	344744262	/nfs/dbraw/zinc/74/42/62/344744262.db2.gz	NFISXLOEEBRVSG-NTSWFWBYSA-N	0	0	142.227	0.733	10	30		ACEERN
C#CCN[C@@]1(C#N)CCS[C@H]1C	235343376	344744519	/nfs/dbraw/zinc/74/45/19/344744519.db2.gz	QPGLKQASDKCRHS-DTWKUNHWSA-N	0	0	180.276	0.997	10	30		ACEERN
C#C[C@]1(O)CCS[C@H]1C	235346724	344745102	/nfs/dbraw/zinc/74/51/02/344745102.db2.gz	QUCHKYIOSIGRBJ-BQBZGAKWSA-N	0	0	142.223	0.876	10	30		ACEERN
C[C@@H]1SCC[C@]1(C#N)NCCO	235344218	344745187	/nfs/dbraw/zinc/74/51/87/344745187.db2.gz	GEORIARRABMREX-JGVFFNPUSA-N	0	0	186.280	0.356	10	30		ACEERN
C[C@@H]1OCC[C@H]1CNCC#N	235360386	344746414	/nfs/dbraw/zinc/74/64/14/344746414.db2.gz	LZNDLOBKFMRRGO-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@@H]1OCC[C@@H]1[S@@](=O)CC=O	235377383	344746955	/nfs/dbraw/zinc/74/69/55/344746955.db2.gz	FFTBNSIVOJYMDQ-HFJPGXAFSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@](N)(C#N)CSc1ncc[nH]1	235390364	344747483	/nfs/dbraw/zinc/74/74/83/344747483.db2.gz	HYQBWWUMLVXHLS-ZETCQYMHSA-N	0	0	182.252	0.743	10	30		ACEERN
C[C@@H]1SCC[C@@]1(C#N)NCCO	235397884	344747781	/nfs/dbraw/zinc/74/77/81/344747781.db2.gz	GEORIARRABMREX-YUMQZZPRSA-N	0	0	186.280	0.356	10	30		ACEERN
C#CCN[C@]1(C#N)CCS[C@H]1C	235397210	344747909	/nfs/dbraw/zinc/74/79/09/344747909.db2.gz	QPGLKQASDKCRHS-IUCAKERBSA-N	0	0	180.276	0.997	10	30		ACEERN
C[C@@]1(NC(=O)CS)CCCOC1	235398277	344748001	/nfs/dbraw/zinc/74/80/01/344748001.db2.gz	ZULVKVKEGYPKRQ-MRVPVSSYSA-N	0	0	189.280	0.602	10	30		ACEERN
C[C@@H]1SCC[C@]1(N)C#N	235395641	344748005	/nfs/dbraw/zinc/74/80/05/344748005.db2.gz	NFISXLOEEBRVSG-WDSKDSINSA-N	0	0	142.227	0.733	10	30		ACEERN
C#C[C@@]1(O)CCS[C@H]1C	235399698	344748012	/nfs/dbraw/zinc/74/80/12/344748012.db2.gz	QUCHKYIOSIGRBJ-NKWVEPMBSA-N	0	0	142.223	0.876	10	30		ACEERN
C[C@@]1(NCC#N)CCCOC1	235402165	344748313	/nfs/dbraw/zinc/74/83/13/344748313.db2.gz	YQRGYJPVFWLVBA-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
C[C@H](C#N)n1cnc(C=O)c1	235408141	344748379	/nfs/dbraw/zinc/74/83/79/344748379.db2.gz	FNSUCFLEDJMVEO-ZCFIWIBFSA-N	0	0	149.153	0.780	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C)NC(=O)CS	235404129	344748551	/nfs/dbraw/zinc/74/85/51/344748551.db2.gz	XUVHEPXMMJYTCA-POYBYMJQSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@](N)(C#N)C(F)(F)F	235412222	344748865	/nfs/dbraw/zinc/74/88/65/344748865.db2.gz	ATCRTVOWTRNTSD-GSVOUGTGSA-N	0	0	138.092	0.790	10	30		ACEERN
C[C@@]1(O)CCN(C(=O)CCS)C1	235411862	344748935	/nfs/dbraw/zinc/74/89/35/344748935.db2.gz	YJETVFXVXSQZPM-MRVPVSSYSA-N	0	0	189.280	0.290	10	30		ACEERN
C#CCC(=O)N[C@H](C)CC#C	235427152	344749497	/nfs/dbraw/zinc/74/94/97/344749497.db2.gz	GRZLVSQDQBWHPP-MRVPVSSYSA-N	0	0	149.193	0.538	10	30		ACEERN
C#CC[C@@H](C)NC(=O)C(F)F	235426959	344749298	/nfs/dbraw/zinc/74/92/98/344749298.db2.gz	SODRGOCSMUMAIS-RXMQYKEDSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC[C@@H](C)Nc1cc(N)nc(N)n1	235443274	344749778	/nfs/dbraw/zinc/74/97/78/344749778.db2.gz	QEKHYLLALZNMNH-ZCFIWIBFSA-N	0	0	191.238	0.465	10	30		ACEERN
C#CC[C@@H](C)Nc1ccnc(N)n1	235444019	344749821	/nfs/dbraw/zinc/74/98/21/344749821.db2.gz	AUOVSXIITHVGFK-SSDOTTSWSA-N	0	0	176.223	0.883	10	30		ACEERN
C[C@@H]1CN(C)CCN1C(=O)CS	235448143	344749907	/nfs/dbraw/zinc/74/99/07/344749907.db2.gz	YBOKPWGEEVRDBY-SSDOTTSWSA-N	0	0	188.296	0.079	10	30		ACEERN
C[C@@]1(O)CCN(C2=CC(=O)CC2)C1	235451081	344750687	/nfs/dbraw/zinc/75/06/87/344750687.db2.gz	OJJLKOCUMGIDKS-SNVBAGLBSA-N	0	0	181.235	0.690	10	30		ACEERN
C[C@@H](C#N)CNC[C@@H](O)C(F)(F)F	235461600	344750762	/nfs/dbraw/zinc/75/07/62/344750762.db2.gz	YYVINUFZWRNIFL-NTSWFWBYSA-N	0	0	196.172	0.659	10	30		ACEERN
C[C@@H]1CN(C)CCN1C1=CC(=O)CC1	235466299	344751225	/nfs/dbraw/zinc/75/12/25/344751225.db2.gz	GOUFJUFPOQKPBI-SECBINFHSA-N	0	0	194.278	0.869	10	30		ACEERN
C[C@@H](C#N)Cc1nc(N(C)C)no1	235494436	344751606	/nfs/dbraw/zinc/75/16/06/344751606.db2.gz	WHRYCYPSZFILDU-ZCFIWIBFSA-N	0	0	180.211	0.838	10	30		ACEERN
C[C@@H](C#N)Cc1nc(N)no1	235494471	344751676	/nfs/dbraw/zinc/75/16/76/344751676.db2.gz	OGXOKFHDAKSZTA-SCSAIBSYSA-N	0	0	152.157	0.354	10	30		ACEERN
C=C[C@H](C)NN(C)C	235507120	344752053	/nfs/dbraw/zinc/75/20/53/344752053.db2.gz	HDCSPVUJEFTWMO-LURJTMIESA-N	0	0	114.192	0.627	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cncn1C	235509875	344752112	/nfs/dbraw/zinc/75/21/12/344752112.db2.gz	FEAFXYGGKMRMGO-ZETCQYMHSA-N	0	0	177.207	0.172	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C#C	235498115	344752134	/nfs/dbraw/zinc/75/21/34/344752134.db2.gz	OAEKRURRVOYWQF-ZETCQYMHSA-N	0	0	135.166	0.148	10	30		ACEERN
C[C@@H](C#N)NCc1cccnn1	235509496	344752159	/nfs/dbraw/zinc/75/21/59/344752159.db2.gz	NMONMCSUMGGMOJ-ZETCQYMHSA-N	0	0	162.196	0.478	10	30		ACEERN
C#CCCC(=O)N[C@@H](C)C#C	235504112	344752233	/nfs/dbraw/zinc/75/22/33/344752233.db2.gz	LFHOZUUHXRACRB-QMMMGPOBSA-N	0	0	149.193	0.538	10	30		ACEERN
C[C@H](O)CNc1ncc(C#N)cc1N	235525027	344752510	/nfs/dbraw/zinc/75/25/10/344752510.db2.gz	AHINNAVSFFTBIX-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
C[C@H](O)[C@@H](C)O[C@@]1(C#N)CCCOC1	235532158	344752547	/nfs/dbraw/zinc/75/25/47/344752547.db2.gz	OCLHWBFUKCIHCN-IVZWLZJFSA-N	0	0	199.250	0.845	10	30		ACEERN
C[C@H](O)[C@@H](C)OCC#N	235526755	344752581	/nfs/dbraw/zinc/75/25/81/344752581.db2.gz	UKPYKQZOVMKIKV-NTSWFWBYSA-N	0	0	129.159	0.296	10	30		ACEERN
C[C@H](O)[C@@H](C)OC1(C#N)CC1	235525730	344752587	/nfs/dbraw/zinc/75/25/87/344752587.db2.gz	CCUWDGPOINDYNF-NKWVEPMBSA-N	0	0	155.197	0.828	10	30		ACEERN
C[C@H](O)CCn1cccc(C#N)c1=O	235525786	344752589	/nfs/dbraw/zinc/75/25/89/344752589.db2.gz	BJVDUINTGGDIMT-QMMMGPOBSA-N	0	0	192.218	0.491	10	30		ACEERN
C[C@H](O)CNc1snc(N)c1C#N	235525661	344752608	/nfs/dbraw/zinc/75/26/08/344752608.db2.gz	ALIJNUQSPQHHKB-BYPYZUCNSA-N	0	0	198.251	0.390	10	30		ACEERN
C[C@H](O)C1CCN(CC=O)CC1	235525462	344752746	/nfs/dbraw/zinc/75/27/46/344752746.db2.gz	ZHWJQZVJTAQOSV-QMMMGPOBSA-N	0	0	171.240	0.278	10	30		ACEERN
C#C[C@H](C)Oc1cncc(N)n1	235533591	344752903	/nfs/dbraw/zinc/75/29/03/344752903.db2.gz	PNWZALMHITZKOZ-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@H](C)Oc1ccnc(N)n1	235532915	344752906	/nfs/dbraw/zinc/75/29/06/344752906.db2.gz	WXGXSVHEUTWMBP-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@H](C)Oc1nc(N)nc(Cl)n1	235535104	344752924	/nfs/dbraw/zinc/75/29/24/344752924.db2.gz	CQUYHWIMACUHHA-BYPYZUCNSA-N	0	0	198.613	0.508	10	30		ACEERN
C#C[C@H](C)Oc1cnc(N)cn1	235533188	344752926	/nfs/dbraw/zinc/75/29/26/344752926.db2.gz	IKQVIUSICLAIJU-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@H](C)Oc1nc(N)ncc1F	235535346	344752928	/nfs/dbraw/zinc/75/29/28/344752928.db2.gz	OIDZEZOSUILMLN-YFKPBYRVSA-N	0	0	181.170	0.598	10	30		ACEERN
C#C[C@H](C)Oc1nccc(N)n1	235537313	344752951	/nfs/dbraw/zinc/75/29/51/344752951.db2.gz	JYCWOSIINQYVBN-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C=C[C@H](C)Nc1cc(N)nc(N)n1	235534225	344752970	/nfs/dbraw/zinc/75/29/70/344752970.db2.gz	SYEXBFQGRJZDLT-YFKPBYRVSA-N	0	0	179.227	0.627	10	30		ACEERN
C#C[C@H](C)Oc1cncc(NN)n1	235533608	344753002	/nfs/dbraw/zinc/75/30/02/344753002.db2.gz	QITBOFFDJQFDDD-LURJTMIESA-N	0	0	178.195	0.163	10	30		ACEERN
C#C[C@H](C)Oc1nccnc1N	235537629	344753071	/nfs/dbraw/zinc/75/30/71/344753071.db2.gz	LUBMYCFEVDELKG-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C#C[C@H](C)Oc1ncnc(N)c1C	235537818	344753095	/nfs/dbraw/zinc/75/30/95/344753095.db2.gz	NZKDPJFLMFTFFJ-LURJTMIESA-N	0	0	177.207	0.768	10	30		ACEERN
C#C[C@H](C)Oc1nc(N)ncc1C	235535305	344753117	/nfs/dbraw/zinc/75/31/17/344753117.db2.gz	MTTFXSGADDYESC-ZETCQYMHSA-N	0	0	177.207	0.768	10	30		ACEERN
C#C[C@H](C)Nc1cc(N)nc(N)n1	235534169	344753139	/nfs/dbraw/zinc/75/31/39/344753139.db2.gz	NXHUWPFEUGTTFF-YFKPBYRVSA-N	0	0	177.211	0.075	10	30		ACEERN
C#C[C@H](C)Oc1cnc(C#N)cn1	235533120	344753219	/nfs/dbraw/zinc/75/32/19/344753219.db2.gz	HAKMJAAYGIYJDK-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
C[C@H](O)C(=O)C1=COCCC1	235540967	344753354	/nfs/dbraw/zinc/75/33/54/344753354.db2.gz	KSNSHFBDUGYMRA-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@H](O)C(=O)C1=CCCCO1	235540935	344753397	/nfs/dbraw/zinc/75/33/97/344753397.db2.gz	HFHUJMWDBQVTSK-LURJTMIESA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@H](Sc1ncco1)/C(N)=N/O	235541703	344753399	/nfs/dbraw/zinc/75/33/99/344753399.db2.gz	NQCUJJKTFHYOSX-BYPYZUCNSA-N	0	0	187.224	0.902	10	30		ACEERN
C#CCCC(=O)[C@H](C)O	235541150	344753453	/nfs/dbraw/zinc/75/34/53/344753453.db2.gz	NXWWVVIIEUKZMK-LURJTMIESA-N	0	0	126.155	0.350	10	30		ACEERN
C=C(C)CC(=O)[C@H](C)O	235541060	344753441	/nfs/dbraw/zinc/75/34/41/344753441.db2.gz	IFYOFLALCLRVBJ-LURJTMIESA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@H](O)C(=O)C1=CCCO1	235540952	344753461	/nfs/dbraw/zinc/75/34/61/344753461.db2.gz	TVIFCEXZNNVVQI-YFKPBYRVSA-N	0	0	142.154	0.241	10	30		ACEERN
CC(C)=CC(=O)[C@H](C)O	235541031	344753464	/nfs/dbraw/zinc/75/34/64/344753464.db2.gz	NYNXTKYUUVBWJL-LURJTMIESA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@H](O)[C@@H](C)SCC=O	235540431	344753507	/nfs/dbraw/zinc/75/35/07/344753507.db2.gz	XBXYNWNVWVISDP-NTSWFWBYSA-N	0	0	148.227	0.688	10	30		ACEERN
C#C[C@H](C)Oc1ccc(N)nn1	235543213	344753649	/nfs/dbraw/zinc/75/36/49/344753649.db2.gz	AIWBQPGBFBUFPH-LURJTMIESA-N	0	0	163.180	0.459	10	30		ACEERN
C#CCCCC(=O)[C@H](C)O	235541242	344753667	/nfs/dbraw/zinc/75/36/67/344753667.db2.gz	CKKBVZVVUCPMLO-ZETCQYMHSA-N	0	0	140.182	0.740	10	30		ACEERN
C[C@H](S)C(=O)N1CCC[C@@H](O)C1	235548713	344753861	/nfs/dbraw/zinc/75/38/61/344753861.db2.gz	HHTNWGYNCCTNBI-NKWVEPMBSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@](C)(O)C1	235550049	344753890	/nfs/dbraw/zinc/75/38/90/344753890.db2.gz	FRVFTGNYMUTKGG-POYBYMJQSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CCO[C@H](C)C1	235549605	344753894	/nfs/dbraw/zinc/75/38/94/344753894.db2.gz	KQWMBLGTDZIAFI-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](S)C(=O)N1CCOC[C@@H]1C	235549455	344753898	/nfs/dbraw/zinc/75/38/98/344753898.db2.gz	SNLPVAVLQLXRQO-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](S)C(=O)N1CCOC[C@H]1C	235549508	344753922	/nfs/dbraw/zinc/75/39/22/344753922.db2.gz	SNLPVAVLQLXRQO-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](S)C(=O)N1CCCOCC1	235548524	344753978	/nfs/dbraw/zinc/75/39/78/344753978.db2.gz	ORBXPJWEDAHYTD-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
C[C@H]1CN(C(=O)[C@H](C)S)CCO1	235549569	344753983	/nfs/dbraw/zinc/75/39/83/344753983.db2.gz	KQWMBLGTDZIAFI-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H](S)C(=O)N1CCC[C@H](O)C1	235548949	344754009	/nfs/dbraw/zinc/75/40/09/344754009.db2.gz	HHTNWGYNCCTNBI-BQBZGAKWSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CCC[C@H]1CO	235549040	344754020	/nfs/dbraw/zinc/75/40/20/344754020.db2.gz	POYGNEJJVSTIJV-BQBZGAKWSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CCSCC1	235549703	344754022	/nfs/dbraw/zinc/75/40/22/344754022.db2.gz	XHGZXOCEOPUTPF-LURJTMIESA-N	0	0	191.321	0.880	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)S	235545675	344754046	/nfs/dbraw/zinc/75/40/46/344754046.db2.gz	JURLDANBXKSCLP-LURJTMIESA-N	0	0	157.238	0.396	10	30		ACEERN
C[C@H](S)C(=O)N(C)C1CC1	235545565	344754076	/nfs/dbraw/zinc/75/40/76/344754076.db2.gz	QRTGEWNMRUKLDM-YFKPBYRVSA-N	0	0	159.254	0.926	10	30		ACEERN
C[C@H](S)C(=O)N1CCC[C@@H]1CO	235548791	344754089	/nfs/dbraw/zinc/75/40/89/344754089.db2.gz	POYGNEJJVSTIJV-NKWVEPMBSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@](C)(O)C1	235550278	344754102	/nfs/dbraw/zinc/75/41/02/344754102.db2.gz	FRVFTGNYMUTKGG-XPUUQOCRSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H](S)C(=O)N1CCCC1	235548183	344754105	/nfs/dbraw/zinc/75/41/05/344754105.db2.gz	JANIYGSOFIUTRU-LURJTMIESA-N	0	0	159.254	0.927	10	30		ACEERN
C=CCNC(=O)[C@H](C)S	235553873	344754305	/nfs/dbraw/zinc/75/43/05/344754305.db2.gz	QXWFXYJIJBSXAK-YFKPBYRVSA-N	0	0	145.227	0.607	10	30		ACEERN
C[C@H](S)C(=O)NC1CCOCC1	235552876	344754334	/nfs/dbraw/zinc/75/43/34/344754334.db2.gz	NESZVZXGUSWBTM-LURJTMIESA-N	0	0	189.280	0.600	10	30		ACEERN
C#CCNC(=O)[C@H](C)S	235553064	344754346	/nfs/dbraw/zinc/75/43/46/344754346.db2.gz	ZAIXJFUKBGAEAY-YFKPBYRVSA-N	0	0	143.211	0.054	10	30		ACEERN
C[C@H](S)C(=O)NC1(C)CC1	235552482	344754348	/nfs/dbraw/zinc/75/43/48/344754348.db2.gz	JVEHQYFZTBXYLI-YFKPBYRVSA-N	0	0	159.254	0.973	10	30		ACEERN
C[C@H](S)C(=O)NC1CCC1	235552775	344754476	/nfs/dbraw/zinc/75/44/76/344754476.db2.gz	YKRTZCASLXTGFO-YFKPBYRVSA-N	0	0	159.254	0.973	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](C)S	235552281	344754485	/nfs/dbraw/zinc/75/44/85/344754485.db2.gz	PTIXYYDBHYJPRT-LURJTMIESA-N	0	0	171.265	0.833	10	30		ACEERN
C#CCC[C@@H](O)[C@H](C)O	235554781	344754540	/nfs/dbraw/zinc/75/45/40/344754540.db2.gz	YMMATQSPICDJPE-NKWVEPMBSA-N	0	0	128.171	0.142	10	30		ACEERN
C=C(C)CNC(=O)[C@H](C)S	235553368	344754550	/nfs/dbraw/zinc/75/45/50/344754550.db2.gz	HSKXSVQRVQBDIX-LURJTMIESA-N	0	0	159.254	0.997	10	30		ACEERN
C[C@H](S)C(=O)NCC(F)F	235553449	344754553	/nfs/dbraw/zinc/75/45/53/344754553.db2.gz	GJRDKJLKTPEOGQ-VKHMYHEASA-N	0	0	169.196	0.686	10	30		ACEERN
C[C@H](S)C(=O)NCC1CC1	235553726	344754572	/nfs/dbraw/zinc/75/45/72/344754572.db2.gz	RXKLMBHAKIESDI-YFKPBYRVSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H](S)C(=O)NCC(F)(F)F	235553429	344754606	/nfs/dbraw/zinc/75/46/06/344754606.db2.gz	JEVFLQMUEANAQR-VKHMYHEASA-N	0	0	187.186	0.983	10	30		ACEERN
C#C[C@H](C)Oc1cc(C)nc(N)n1	235551300	344754638	/nfs/dbraw/zinc/75/46/38/344754638.db2.gz	COZAEUORUHPHHK-ZETCQYMHSA-N	0	0	177.207	0.768	10	30		ACEERN
C#CCCNC(=O)[C@H](C)S	235553899	344754645	/nfs/dbraw/zinc/75/46/45/344754645.db2.gz	GDIBEBAHISHGTH-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C#CC[C@@H](C)NC(=O)[C@H](C)S	235561065	344754765	/nfs/dbraw/zinc/75/47/65/344754765.db2.gz	JAGAPJOTWVQFDU-RQJHMYQMSA-N	0	0	171.265	0.833	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1C[C@@H]1C	235560684	344754774	/nfs/dbraw/zinc/75/47/74/344754774.db2.gz	IHXDUOAQASZRLP-HCWXCVPCSA-N	0	0	159.254	0.829	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CCCOC1	235560305	344754780	/nfs/dbraw/zinc/75/47/80/344754780.db2.gz	STRWKWXNFOOGFW-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](C)S	235559195	344754786	/nfs/dbraw/zinc/75/47/86/344754786.db2.gz	QWVVIAUXDNXWTI-WDSKDSINSA-N	0	0	159.254	0.995	10	30		ACEERN
C#C[C@H](C)Nc1ccnc(N)n1	235556275	344754794	/nfs/dbraw/zinc/75/47/94/344754794.db2.gz	SCGVXDSRWAEJRO-LURJTMIESA-N	0	0	162.196	0.492	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CCSC1	235560570	344754876	/nfs/dbraw/zinc/75/48/76/344754876.db2.gz	LTWVMRFPBOUSPB-NTSWFWBYSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CCO[C@@H]1C	235560511	344754893	/nfs/dbraw/zinc/75/48/93/344754893.db2.gz	IRQKICBISMTGDR-DSYKOEDSSA-N	0	0	189.280	0.598	10	30		ACEERN
C#C[C@H](C)Oc1cc(N)nc(C)n1	235559160	344754896	/nfs/dbraw/zinc/75/48/96/344754896.db2.gz	ZTFWMWLXDNRSTB-LURJTMIESA-N	0	0	177.207	0.768	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](C)S	235561053	344754900	/nfs/dbraw/zinc/75/49/00/344754900.db2.gz	QWVVIAUXDNXWTI-RITPCOANSA-N	0	0	159.254	0.995	10	30		ACEERN
C#C[C@H](C)Oc1cc(N)nc(N)n1	235559200	344755087	/nfs/dbraw/zinc/75/50/87/344755087.db2.gz	PBIOZPBNDVRTAH-YFKPBYRVSA-N	0	0	178.195	0.042	10	30		ACEERN
C#CC[C@H](C)NC(=O)[C@H](C)S	235559212	344754941	/nfs/dbraw/zinc/75/49/41/344754941.db2.gz	JAGAPJOTWVQFDU-BQBZGAKWSA-N	0	0	171.265	0.833	10	30		ACEERN
C[C@H](S)C(=O)N[C@@]1(C)CCOC1	235560825	344754960	/nfs/dbraw/zinc/75/49/60/344754960.db2.gz	FVNVGQIDLAFFLH-XPUUQOCRSA-N	0	0	189.280	0.600	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](C)S	235560852	344754981	/nfs/dbraw/zinc/75/49/81/344754981.db2.gz	AJEDLNXFJYJULH-RITPCOANSA-N	0	0	157.238	0.443	10	30		ACEERN
C[C@H](S)C(=O)NCc1ccnn1C	235558425	344755015	/nfs/dbraw/zinc/75/50/15/344755015.db2.gz	VGFZBGPBVGWKJD-LURJTMIESA-N	0	0	199.279	0.355	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CCOC1	235560487	344755048	/nfs/dbraw/zinc/75/50/48/344755048.db2.gz	IFXANDIVNOFOET-NTSWFWBYSA-N	0	0	175.253	0.210	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](C)S	235558984	344755073	/nfs/dbraw/zinc/75/50/73/344755073.db2.gz	AJEDLNXFJYJULH-WDSKDSINSA-N	0	0	157.238	0.443	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CCCOC1	235562191	344755244	/nfs/dbraw/zinc/75/52/44/344755244.db2.gz	STRWKWXNFOOGFW-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@H](S)C(=O)OC1COC1	235565402	344755273	/nfs/dbraw/zinc/75/52/73/344755273.db2.gz	FNQWPDIGBFHKJH-BYPYZUCNSA-N	0	0	162.210	0.247	10	30		ACEERN
C[C@H](O)[C@H](C)OCC#N	235564361	344755304	/nfs/dbraw/zinc/75/53/04/344755304.db2.gz	UKPYKQZOVMKIKV-WDSKDSINSA-N	0	0	129.159	0.296	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1C[C@@H]1C	235562622	344755341	/nfs/dbraw/zinc/75/53/41/344755341.db2.gz	IHXDUOAQASZRLP-ZLUOBGJFSA-N	0	0	159.254	0.829	10	30		ACEERN
C[C@H](S)C(=O)O[C@H]1CCOC1	235565807	344755385	/nfs/dbraw/zinc/75/53/85/344755385.db2.gz	FNPHDKLRAQHXSA-WDSKDSINSA-N	0	0	176.237	0.637	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CCO[C@@H]1C	235562443	344755394	/nfs/dbraw/zinc/75/53/94/344755394.db2.gz	IRQKICBISMTGDR-VQVTYTSYSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CCSC1	235562505	344755397	/nfs/dbraw/zinc/75/53/97/344755397.db2.gz	LTWVMRFPBOUSPB-WDSKDSINSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@H](S)C(=O)Nc1cnn(C)c1	235564954	344755409	/nfs/dbraw/zinc/75/54/09/344755409.db2.gz	ZDUKVRRWKSLEPJ-YFKPBYRVSA-N	0	0	185.252	0.677	10	30		ACEERN
C[C@H](S)C(=O)N[C@]1(C)CCOC1	235562774	344755445	/nfs/dbraw/zinc/75/54/45/344755445.db2.gz	FVNVGQIDLAFFLH-POYBYMJQSA-N	0	0	189.280	0.600	10	30		ACEERN
Cc1nn(C)cc1NC(=O)[C@H](C)S	235564921	344755448	/nfs/dbraw/zinc/75/54/48/344755448.db2.gz	GVRDDEWKYRVGRK-LURJTMIESA-N	0	0	199.279	0.985	10	30		ACEERN
C[C@H](S)C(=O)O[C@@H]1CCOC1	235565716	344755484	/nfs/dbraw/zinc/75/54/84/344755484.db2.gz	FNPHDKLRAQHXSA-NTSWFWBYSA-N	0	0	176.237	0.637	10	30		ACEERN
C[C@H](O)[C@H](C)OC1(C#N)CC1	235563204	344755492	/nfs/dbraw/zinc/75/54/92/344755492.db2.gz	CCUWDGPOINDYNF-BQBZGAKWSA-N	0	0	155.197	0.828	10	30		ACEERN
C[C@H]1CN(C)CCN1C1=CC(=O)CC1	235573377	344756207	/nfs/dbraw/zinc/75/62/07/344756207.db2.gz	GOUFJUFPOQKPBI-VIFPVBQESA-N	0	0	194.278	0.869	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@@]1(C#N)CCCOC1	235570899	344756461	/nfs/dbraw/zinc/75/64/61/344756461.db2.gz	OCLHWBFUKCIHCN-LPEHRKFASA-N	0	0	199.250	0.845	10	30		ACEERN
C[C@H](O)[C@H](C)SCC=O	235580117	344757039	/nfs/dbraw/zinc/75/70/39/344757039.db2.gz	XBXYNWNVWVISDP-WDSKDSINSA-N	0	0	148.227	0.688	10	30		ACEERN
C#CCC(=O)N1CC[C@H](C)[C@@H](O)C1	235579668	344757051	/nfs/dbraw/zinc/75/70/51/344757051.db2.gz	DVDWZQYHRMHEHG-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCC(=O)N1CC[C@H](C)[C@H](O)C1	235579711	344757101	/nfs/dbraw/zinc/75/71/01/344757101.db2.gz	DVDWZQYHRMHEHG-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C[C@H]1C[C@@H](NC(=O)CS)CCO1	235586809	344757440	/nfs/dbraw/zinc/75/74/40/344757440.db2.gz	CHYPOWJUXNXKND-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@H]1C[C@@H](NCC#N)CCO1	235591305	344757998	/nfs/dbraw/zinc/75/79/98/344757998.db2.gz	KYCBKUJSJOYVRY-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CC[C@H](NN)[C@H]1C[C@@H]1C	235591426	344758036	/nfs/dbraw/zinc/75/80/36/344758036.db2.gz	FCWZEABITBSFTK-FXQIFTODSA-N	0	0	138.214	0.498	10	30		ACEERN
C[C@H]1OCC[C@H]1CNC(=O)CS	235598934	344758551	/nfs/dbraw/zinc/75/85/51/344758551.db2.gz	BSAITYSYHLXROE-RQJHMYQMSA-N	0	0	189.280	0.457	10	30		ACEERN
C#CCC[C@H](O)[C@H](C)O	235598369	344758572	/nfs/dbraw/zinc/75/85/72/344758572.db2.gz	YMMATQSPICDJPE-BQBZGAKWSA-N	0	0	128.171	0.142	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CO[C@@H](C)C1	235602839	344758917	/nfs/dbraw/zinc/75/89/17/344758917.db2.gz	ISKQBIWTIGALRT-YIZRAAEISA-N	0	0	168.240	0.267	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1C[C@@H]1C	235603157	344758951	/nfs/dbraw/zinc/75/89/51/344758951.db2.gz	FCWZEABITBSFTK-RNJXMRFFSA-N	0	0	138.214	0.498	10	30		ACEERN
C[C@H]1OCC[C@@H]1CNCC#N	235606138	344759178	/nfs/dbraw/zinc/75/91/78/344759178.db2.gz	LZNDLOBKFMRRGO-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H]1C[C@H](NC(=O)CS)CCO1	235606982	344759265	/nfs/dbraw/zinc/75/92/65/344759265.db2.gz	CHYPOWJUXNXKND-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C(=O)[O-])C[C@@H]1C	235604997	344759412	/nfs/dbraw/zinc/75/94/12/344759412.db2.gz	NRODBMZNEGBABJ-IUCAKERBSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@H]1OCC[C@]1(C)NC(=O)CS	235609678	344759580	/nfs/dbraw/zinc/75/95/80/344759580.db2.gz	XUVHEPXMMJYTCA-SVRRBLITSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)CCS	235614602	344759654	/nfs/dbraw/zinc/75/96/54/344759654.db2.gz	CSLMFDXZQGYYAK-WDSKDSINSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H]1C[C@H](NCC#N)CCO1	235612284	344759845	/nfs/dbraw/zinc/75/98/45/344759845.db2.gz	KYCBKUJSJOYVRY-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CO[C@@H](C)C1	235623439	344760054	/nfs/dbraw/zinc/76/00/54/344760054.db2.gz	ISKQBIWTIGALRT-CIUDSAMLSA-N	0	0	168.240	0.267	10	30		ACEERN
C[C@H]1OCC[C@@H]1SC/C(N)=N/O	235621565	344760238	/nfs/dbraw/zinc/76/02/38/344760238.db2.gz	PAYRMXAQXUKRTO-RITPCOANSA-N	0	0	190.268	0.643	10	30		ACEERN
C#CC[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C	235635350	344760483	/nfs/dbraw/zinc/76/04/83/344760483.db2.gz	NRODBMZNEGBABJ-DTWKUNHWSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@H]1OCC[C@@H]1CNC(=O)CS	235631774	344760557	/nfs/dbraw/zinc/76/05/57/344760557.db2.gz	BSAITYSYHLXROE-RNFRBKRXSA-N	0	0	189.280	0.457	10	30		ACEERN
C[C@H]1SCC[C@@]1(N)C#N	235627495	344760558	/nfs/dbraw/zinc/76/05/58/344760558.db2.gz	NFISXLOEEBRVSG-PHDIDXHHSA-N	0	0	142.227	0.733	10	30		ACEERN
C#C[C@]1(O)CCS[C@@H]1C	235632129	344760610	/nfs/dbraw/zinc/76/06/10/344760610.db2.gz	QUCHKYIOSIGRBJ-RQJHMYQMSA-N	0	0	142.223	0.876	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)CCS	235628287	344760628	/nfs/dbraw/zinc/76/06/28/344760628.db2.gz	CSLMFDXZQGYYAK-NTSWFWBYSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H]1SCC[C@]1(C#N)NCCO	235630123	344760637	/nfs/dbraw/zinc/76/06/37/344760637.db2.gz	GEORIARRABMREX-HTQZYQBOSA-N	0	0	186.280	0.356	10	30		ACEERN
C#CCN[C@@]1(C#N)CCS[C@@H]1C	235629332	344760806	/nfs/dbraw/zinc/76/08/06/344760806.db2.gz	QPGLKQASDKCRHS-RKDXNWHRSA-N	0	0	180.276	0.997	10	30		ACEERN
C[C@H]1OCC[C@H]1CNCC#N	235627778	344760808	/nfs/dbraw/zinc/76/08/08/344760808.db2.gz	LZNDLOBKFMRRGO-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H]1OCC[C@H]1SC/C(N)=N/O	235638359	344761077	/nfs/dbraw/zinc/76/10/77/344761077.db2.gz	PAYRMXAQXUKRTO-PHDIDXHHSA-N	0	0	190.268	0.643	10	30		ACEERN
N#CCNCc1cccnn1	236210353	344777899	/nfs/dbraw/zinc/77/78/99/344777899.db2.gz	PQWFXRNNMUWTCA-UHFFFAOYSA-N	0	0	148.169	0.090	10	30		ACEERN
C[C@H]1SCC[C@]1(N)C#N	235671378	344762442	/nfs/dbraw/zinc/76/24/42/344762442.db2.gz	NFISXLOEEBRVSG-RITPCOANSA-N	0	0	142.227	0.733	10	30		ACEERN
C#CCN[C@]1(C#N)CCS[C@@H]1C	235672449	344762751	/nfs/dbraw/zinc/76/27/51/344762751.db2.gz	QPGLKQASDKCRHS-BDAKNGLRSA-N	0	0	180.276	0.997	10	30		ACEERN
C[C@H]1SCC[C@@]1(C#N)NCCO	235672899	344762760	/nfs/dbraw/zinc/76/27/60/344762760.db2.gz	GEORIARRABMREX-SFYZADRCSA-N	0	0	186.280	0.356	10	30		ACEERN
C#C[C@@]1(O)CCS[C@@H]1C	235674251	344762842	/nfs/dbraw/zinc/76/28/42/344762842.db2.gz	QUCHKYIOSIGRBJ-RNFRBKRXSA-N	0	0	142.223	0.876	10	30		ACEERN
C#CCC(=O)Nc1cn[nH]c1	236406681	344784727	/nfs/dbraw/zinc/78/47/27/344784727.db2.gz	HYQBTFOFMDTKHD-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
C[C@H]1OCC[C@@]1(C)NC(=O)CS	235697629	344763506	/nfs/dbraw/zinc/76/35/06/344763506.db2.gz	XUVHEPXMMJYTCA-HTRCEHHLSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@]1(NC(=O)CS)CCCOC1	235701758	344763739	/nfs/dbraw/zinc/76/37/39/344763739.db2.gz	ZULVKVKEGYPKRQ-QMMMGPOBSA-N	0	0	189.280	0.602	10	30		ACEERN
C[C@]1(NCC#N)CCCOC1	235703948	344763881	/nfs/dbraw/zinc/76/38/81/344763881.db2.gz	YQRGYJPVFWLVBA-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
C[C@](N)(C#N)C(F)(F)F	235707842	344763895	/nfs/dbraw/zinc/76/38/95/344763895.db2.gz	ATCRTVOWTRNTSD-VKHMYHEASA-N	0	0	138.092	0.790	10	30		ACEERN
C[C@@](N)(C#N)CSc1ncc[nH]1	235703031	344764083	/nfs/dbraw/zinc/76/40/83/344764083.db2.gz	HYQBWWUMLVXHLS-SSDOTTSWSA-N	0	0	182.252	0.743	10	30		ACEERN
C[C@]1(O)CCN(C(=O)CCS)C1	235711095	344764534	/nfs/dbraw/zinc/76/45/34/344764534.db2.gz	YJETVFXVXSQZPM-QMMMGPOBSA-N	0	0	189.280	0.290	10	30		ACEERN
C#CCCOc1ncnc(N)c1C	235738582	344764785	/nfs/dbraw/zinc/76/47/85/344764785.db2.gz	LAXKQVJSRHNREG-UHFFFAOYSA-N	0	0	177.207	0.769	10	30		ACEERN
C#C[C@@H](O)C(F)F	236550378	344788996	/nfs/dbraw/zinc/78/89/96/344788996.db2.gz	HIZSFCLDCNRTLD-GSVOUGTGSA-N	0	0	106.071	0.246	10	30		ACEERN
C#CCC(=O)Nc1cc(C)[nH]n1	235747740	344765154	/nfs/dbraw/zinc/76/51/54/344765154.db2.gz	SUYUANZYPZPURF-UHFFFAOYSA-N	0	0	163.180	0.680	10	30		ACEERN
C#C[C@H](NN)c1ccnc(C)c1	235747860	344765324	/nfs/dbraw/zinc/76/53/24/344765324.db2.gz	RMKHUAYWPBKDHR-VIFPVBQESA-N	0	0	161.208	0.528	10	30		ACEERN
C#CCCOc1cc(C)nc(N)n1	235754804	344765580	/nfs/dbraw/zinc/76/55/80/344765580.db2.gz	FDFOHHUMVSMRAN-UHFFFAOYSA-N	0	0	177.207	0.769	10	30		ACEERN
C#C[C@@H](NN)c1ccnc(C)c1	235756774	344765598	/nfs/dbraw/zinc/76/55/98/344765598.db2.gz	RMKHUAYWPBKDHR-SECBINFHSA-N	0	0	161.208	0.528	10	30		ACEERN
C#CCOc1ncc(N)cc1C	235783734	344766529	/nfs/dbraw/zinc/76/65/29/344766529.db2.gz	XTFZBUCTDCMVJC-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
C#CCC(=O)Nc1n[nH]cc1C	235793093	344766710	/nfs/dbraw/zinc/76/67/10/344766710.db2.gz	KCPBPUXRVFEEIZ-UHFFFAOYSA-N	0	0	163.180	0.680	10	30		ACEERN
C#CCOc1nccc(C)c1N	235792668	344766775	/nfs/dbraw/zinc/76/67/75/344766775.db2.gz	JYCFSXKNVYZLRT-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
C#CCCNc1nc(C)no1	235804583	344766962	/nfs/dbraw/zinc/76/69/62/344766962.db2.gz	KWGSTPGRPSZECJ-UHFFFAOYSA-N	0	0	151.169	0.813	10	30		ACEERN
C#CCNc1nc(C)no1	235804361	344767202	/nfs/dbraw/zinc/76/72/02/344767202.db2.gz	JXUHBMFJAJDCON-UHFFFAOYSA-N	0	0	137.142	0.423	10	30		ACEERN
C#CCC(=O)Nc1n[nH]c(C)c1C	235802069	344767230	/nfs/dbraw/zinc/76/72/30/344767230.db2.gz	NUKGWRZTIKCPSI-UHFFFAOYSA-N	0	0	177.207	0.988	10	30		ACEERN
Cc1cnnc([C@@H](C#N)CO)c1	235809900	344767274	/nfs/dbraw/zinc/76/72/74/344767274.db2.gz	JRXIHOLAKYTNGB-ZETCQYMHSA-N	0	0	163.180	0.385	10	30		ACEERN
C#CCNc1cc(C)cnn1	235808175	344767303	/nfs/dbraw/zinc/76/73/03/344767303.db2.gz	YCOBRVAJZSPFDD-UHFFFAOYSA-N	0	0	147.181	0.830	10	30		ACEERN
Cc1cnn(CCS)c(=O)c1	235806425	344767327	/nfs/dbraw/zinc/76/73/27/344767327.db2.gz	GJVOYIIKGTWMSU-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
C#CCC(=O)Nc1n[nH]c(C)n1	235806443	344767514	/nfs/dbraw/zinc/76/75/14/344767514.db2.gz	UKMQRFLLXRZWGI-UHFFFAOYSA-N	0	0	164.168	0.075	10	30		ACEERN
Cc1cnc(CN/C(N)=N/O)s1	235807524	344767526	/nfs/dbraw/zinc/76/75/26/344767526.db2.gz	RYPKBUVOWQCFLF-UHFFFAOYSA-N	0	0	186.240	0.245	10	30		ACEERN
C#CCCC(=O)Nc1n[nH]c(C)n1	235806537	344767547	/nfs/dbraw/zinc/76/75/47/344767547.db2.gz	OJVFSQDWHZEWII-UHFFFAOYSA-N	0	0	178.195	0.465	10	30		ACEERN
C#CCC(=O)Nc1c(C)n[nH]c1C	235816297	344767691	/nfs/dbraw/zinc/76/76/91/344767691.db2.gz	QCOWGWBBDNAPOX-UHFFFAOYSA-N	0	0	177.207	0.988	10	30		ACEERN
Cc1nc(C)c(C(N)=NN)s1	235829591	344768185	/nfs/dbraw/zinc/76/81/85/344768185.db2.gz	ZXAWENIGQQYDRM-UHFFFAOYSA-N	0	0	170.241	0.339	10	30		ACEERN
C#C[C@H](NN)c1sc(C)nc1C	235831530	344768416	/nfs/dbraw/zinc/76/84/16/344768416.db2.gz	FKHSWRHZPUETGH-ZETCQYMHSA-N	0	0	181.264	0.898	10	30		ACEERN
C#C[C@@H](NN)c1sc(C)nc1C	235833005	344768461	/nfs/dbraw/zinc/76/84/61/344768461.db2.gz	FKHSWRHZPUETGH-SSDOTTSWSA-N	0	0	181.264	0.898	10	30		ACEERN
Cc1noc(-c2c[nH]nc2C#N)n1	235969287	344771140	/nfs/dbraw/zinc/77/11/40/344771140.db2.gz	JONITELTTFIFPE-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
C#CCC(=O)NCC(=C)Cl	236018254	344771532	/nfs/dbraw/zinc/77/15/32/344771532.db2.gz	DASLDQXLVHYYIJ-UHFFFAOYSA-N	0	0	157.600	0.878	10	30		ACEERN
C#CC(=O)Nc1nccc(Cl)n1	236043018	344771732	/nfs/dbraw/zinc/77/17/32/344771732.db2.gz	JHLZYDQYDWZSCG-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
C#CC(=O)Nc1cc(Cl)ncn1	236052853	344771815	/nfs/dbraw/zinc/77/18/15/344771815.db2.gz	HEVHPQSTNBBBNQ-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
C=CC(=O)Cc1nccn1C	236068380	344772040	/nfs/dbraw/zinc/77/20/40/344772040.db2.gz	HCQFXCKLUKUGCQ-UHFFFAOYSA-N	0	0	150.181	0.718	10	30		ACEERN
Cn1cc(NC(=O)CCS)cn1	236059920	344772060	/nfs/dbraw/zinc/77/20/60/344772060.db2.gz	GAXQTDBDWBEBMY-UHFFFAOYSA-N	0	0	185.252	0.679	10	30		ACEERN
C=CC(=O)Cc1cnn(C)c1	236067356	344772231	/nfs/dbraw/zinc/77/22/31/344772231.db2.gz	YVVFQOCBISLIGT-UHFFFAOYSA-N	0	0	150.181	0.718	10	30		ACEERN
Cn1ccc(NC(=O)CCS)n1	236079101	344772407	/nfs/dbraw/zinc/77/24/07/344772407.db2.gz	FUSPWIQURBUWSY-UHFFFAOYSA-N	0	0	185.252	0.679	10	30		ACEERN
C=CC(=O)Cc1ccn(C)n1	236075536	344772492	/nfs/dbraw/zinc/77/24/92/344772492.db2.gz	RDHQDAHJIZOUMA-UHFFFAOYSA-N	0	0	150.181	0.718	10	30		ACEERN
C=CCCNC(=O)c1cncn1C	236074981	344772568	/nfs/dbraw/zinc/77/25/68/344772568.db2.gz	DQLUAVPBKGHFRE-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
Cn1nccc1C(=O)C=CO	236076505	344772622	/nfs/dbraw/zinc/77/26/22/344772622.db2.gz	AROCNSNCRHMDCM-HWKANZROSA-N	0	0	152.153	0.675	10	30		ACEERN
Cn1nccc1[C@@H]1CO1	236085162	344772897	/nfs/dbraw/zinc/77/28/97/344772897.db2.gz	CMUZKDWFFKAVOP-LURJTMIESA-N	0	0	124.143	0.491	10	30		ACEERN
C=C=CC(=O)c1cn(C)cn1	236082908	344772904	/nfs/dbraw/zinc/77/29/04/344772904.db2.gz	RCACDSIRLNIUFT-UHFFFAOYSA-N	0	0	148.165	0.626	10	30		ACEERN
Cn1cnc(C(=O)C(C#N)C#N)c1	236082877	344772990	/nfs/dbraw/zinc/77/29/90/344772990.db2.gz	OLODWCXFZONLHI-UHFFFAOYSA-N	0	0	174.163	0.266	10	30		ACEERN
COc1cc(N)ncc1C#N	238384376	344804219	/nfs/dbraw/zinc/80/42/19/344804219.db2.gz	WUHNMTQTBNDQBD-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
Cn1cc(CC[C@@H]2CO2)nn1	236093325	344773165	/nfs/dbraw/zinc/77/31/65/344773165.db2.gz	AHWKFLICADYMNK-SSDOTTSWSA-N	0	0	153.185	0.147	10	30		ACEERN
Cn1cnc(C(=O)C2=CCCO2)c1	236090044	344773203	/nfs/dbraw/zinc/77/32/03/344773203.db2.gz	LSZNDSSVXZSTKT-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
Cn1nccc1[C@H]1CO1	236090517	344773404	/nfs/dbraw/zinc/77/34/04/344773404.db2.gz	CMUZKDWFFKAVOP-ZCFIWIBFSA-N	0	0	124.143	0.491	10	30		ACEERN
C#CCC[C@@H](O)c1cn(C)cn1	236097536	344773541	/nfs/dbraw/zinc/77/35/41/344773541.db2.gz	FENOBNGAYNPHPD-SECBINFHSA-N	0	0	164.208	0.867	10	30		ACEERN
C#C[C@@H](N)c1cn(C)cn1	236097333	344773566	/nfs/dbraw/zinc/77/35/66/344773566.db2.gz	CSYBVMSQMHBTAT-ZCFIWIBFSA-N	0	0	135.170	0.053	10	30		ACEERN
Cn1cc(CC[C@H]2CO2)nn1	236097770	344773576	/nfs/dbraw/zinc/77/35/76/344773576.db2.gz	AHWKFLICADYMNK-ZETCQYMHSA-N	0	0	153.185	0.147	10	30		ACEERN
C=C[C@H](NN)c1cn(C)cn1	236096986	344773608	/nfs/dbraw/zinc/77/36/08/344773608.db2.gz	QGDKNADMFIDFDV-LURJTMIESA-N	0	0	152.201	0.111	10	30		ACEERN
C#CCC[C@H](O)c1cn(C)cn1	236097061	344773621	/nfs/dbraw/zinc/77/36/21/344773621.db2.gz	FENOBNGAYNPHPD-VIFPVBQESA-N	0	0	164.208	0.867	10	30		ACEERN
C#C[C@H](N)c1cn(C)cn1	236096731	344773682	/nfs/dbraw/zinc/77/36/82/344773682.db2.gz	CSYBVMSQMHBTAT-LURJTMIESA-N	0	0	135.170	0.053	10	30		ACEERN
C=C[C@@H](NN)c1cn(C)cn1	236097497	344773687	/nfs/dbraw/zinc/77/36/87/344773687.db2.gz	QGDKNADMFIDFDV-ZCFIWIBFSA-N	0	0	152.201	0.111	10	30		ACEERN
Cn1cncc1-c1nc(C#N)c(N)o1	236099208	344773833	/nfs/dbraw/zinc/77/38/33/344773833.db2.gz	BYQVITYOFBPXAR-UHFFFAOYSA-N	0	0	189.178	0.529	10	30		ACEERN
C#Cc1c(Br)nnn1C	236101651	344773915	/nfs/dbraw/zinc/77/39/15/344773915.db2.gz	KJJZEGBUIRMISS-UHFFFAOYSA-N	0	0	186.012	0.559	10	30		ACEERN
C=CC(=O)Cc1ncnn1C	236099731	344773922	/nfs/dbraw/zinc/77/39/22/344773922.db2.gz	KGYNMNHTKOCDPW-UHFFFAOYSA-N	0	0	151.169	0.113	10	30		ACEERN
Cn1cc(CC2=CC(=O)CC2)nn1	236114689	344774423	/nfs/dbraw/zinc/77/44/23/344774423.db2.gz	XYICRGKZYDKLAX-UHFFFAOYSA-N	0	0	177.207	0.647	10	30		ACEERN
Cn1nnc(CC(=O)C2=CCCC2)n1	236114934	344774430	/nfs/dbraw/zinc/77/44/30/344774430.db2.gz	PFUCEVXZILKVQU-UHFFFAOYSA-N	0	0	192.222	0.432	10	30		ACEERN
Cn1cnc(CNC2=CC(=O)CC2)n1	236128753	344774687	/nfs/dbraw/zinc/77/46/87/344774687.db2.gz	VVWYDUKDNWZCTH-UHFFFAOYSA-N	0	0	192.222	0.152	10	30		ACEERN
Cn1nnc(CC2=CC(=O)CC2)n1	236123563	344774702	/nfs/dbraw/zinc/77/47/02/344774702.db2.gz	CSYSWZSDDPSGRO-UHFFFAOYSA-N	0	0	178.195	0.042	10	30		ACEERN
C#CCCNC(=O)C(F)F	236134853	344775057	/nfs/dbraw/zinc/77/50/57/344775057.db2.gz	IZYWTFDVSNIBOP-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C=CCCc1nnn(C)n1	236149776	344775556	/nfs/dbraw/zinc/77/55/56/344775556.db2.gz	MASFUBHOPLDUHR-UHFFFAOYSA-N	0	0	138.174	0.329	10	30		ACEERN
N#CC1(NC[C@H]2CCCO2)CC1	236157716	344775977	/nfs/dbraw/zinc/77/59/77/344775977.db2.gz	GQMSXFUDPUXFTL-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
N#CC1(NC2CC2)CC1	236157224	344775983	/nfs/dbraw/zinc/77/59/83/344775983.db2.gz	YAAHHZFCKBUPMA-UHFFFAOYSA-N	0	0	122.171	0.795	10	30		ACEERN
N#Cc1nc(NN)ccc1[N+](=O)[O-]	236158832	344775985	/nfs/dbraw/zinc/77/59/85/344775985.db2.gz	WHAJCGAZUSFAOI-UHFFFAOYSA-N	0	0	179.139	0.147	10	30		ACEERN
C=CC(=O)c1cnnn1C	236174571	344776445	/nfs/dbraw/zinc/77/64/45/344776445.db2.gz	UQSAATFLBWJSTJ-UHFFFAOYSA-N	0	0	137.142	0.184	10	30		ACEERN
C#C[C@@H](NN)c1ncccc1Cl	236179373	344776614	/nfs/dbraw/zinc/77/66/14/344776614.db2.gz	VRVCIIZUASYFEY-SSDOTTSWSA-N	0	0	181.626	0.873	10	30		ACEERN
N#CCOc1cc(N)ccc1C(N)=O	236184494	344777010	/nfs/dbraw/zinc/77/70/10/344777010.db2.gz	MIPHLQKLZZTGTJ-UHFFFAOYSA-N	0	0	191.190	0.270	10	30		ACEERN
N#Cc1ccc(-c2ncno2)[nH]1	236186752	344777121	/nfs/dbraw/zinc/77/71/21/344777121.db2.gz	NVEAXAYPAKZJDN-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
N#Cc1ccc(NC(N)=O)cc1C#N	236191183	344777124	/nfs/dbraw/zinc/77/71/24/344777124.db2.gz	APZSTXRHAWEMJQ-UHFFFAOYSA-N	0	0	186.174	0.921	10	30		ACEERN
C#C[C@H](NN)c1ncccc1Cl	236205780	344777313	/nfs/dbraw/zinc/77/73/13/344777313.db2.gz	VRVCIIZUASYFEY-ZETCQYMHSA-N	0	0	181.626	0.873	10	30		ACEERN
NN=C(N)c1ccoc1Cl	236199823	344777420	/nfs/dbraw/zinc/77/74/20/344777420.db2.gz	DCUWEVRILQZKBD-UHFFFAOYSA-N	0	0	159.576	0.512	10	30		ACEERN
NN=C(NC1CC1)c1cncs1	236205987	344777489	/nfs/dbraw/zinc/77/74/89/344777489.db2.gz	DOANJBDNQPXOQD-UHFFFAOYSA-N	0	0	182.252	0.515	10	30		ACEERN
N#Cc1ccc(F)cc1CNN	236194547	344777575	/nfs/dbraw/zinc/77/75/75/344777575.db2.gz	OAKQVDYFECJWQB-UHFFFAOYSA-N	0	0	165.171	0.661	10	30		ACEERN
NN=C(N)c1ccc(Cl)o1	236199241	344777582	/nfs/dbraw/zinc/77/75/82/344777582.db2.gz	BFVYNFALPUXLCN-UHFFFAOYSA-N	0	0	159.576	0.512	10	30		ACEERN
N#CCNCc1ccncn1	236210471	344777815	/nfs/dbraw/zinc/77/78/15/344777815.db2.gz	YUOVLCXZOVDEJZ-UHFFFAOYSA-N	0	0	148.169	0.090	10	30		ACEERN
N#Cc1c[nH]c(-c2ncno2)c1	236223394	344777835	/nfs/dbraw/zinc/77/78/35/344777835.db2.gz	MHEXTEFTHKFDJO-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
N#CCc1nc(-c2ncc[nH]2)no1	236241018	344778222	/nfs/dbraw/zinc/77/82/22/344778222.db2.gz	MYAFSTMGPOURNB-UHFFFAOYSA-N	0	0	175.151	0.526	10	30		ACEERN
N#Cc1cc(-c2ncno2)c[nH]1	236232748	344778348	/nfs/dbraw/zinc/77/83/48/344778348.db2.gz	GAFVSGCDEXWBKE-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
N#Cc1cnc(NN)c([N+](=O)[O-])c1	236256651	344778692	/nfs/dbraw/zinc/77/86/92/344778692.db2.gz	GHCWYWFSWJXFLF-UHFFFAOYSA-N	0	0	179.139	0.147	10	30		ACEERN
N#Cc1ccnc(NN)c1Cl	236263212	344778872	/nfs/dbraw/zinc/77/88/72/344778872.db2.gz	ONQIXBTYXWHOIQ-UHFFFAOYSA-N	0	0	168.587	0.892	10	30		ACEERN
C#C[C@H](N)C(F)F	236290054	344779617	/nfs/dbraw/zinc/77/96/17/344779617.db2.gz	NALNTAIHNNFUKZ-VKHMYHEASA-N	0	0	105.087	0.212	10	30		ACEERN
N#CCOc1ccc(N)cc1C(N)=O	236279982	344779803	/nfs/dbraw/zinc/77/98/03/344779803.db2.gz	GZJUQUOIJOZLNH-UHFFFAOYSA-N	0	0	191.190	0.270	10	30		ACEERN
N#C[C@@H](N)CSc1ncc[nH]1	236291270	344779810	/nfs/dbraw/zinc/77/98/10/344779810.db2.gz	HFRVWEKANWKOMC-RXMQYKEDSA-N	0	0	168.225	0.353	10	30		ACEERN
N#C[C@@H](N)CSc1ncco1	236291670	344779899	/nfs/dbraw/zinc/77/98/99/344779899.db2.gz	KVJKZSLHJMDIPB-RXMQYKEDSA-N	0	0	169.209	0.618	10	30		ACEERN
C#C[C@@H](N)C(F)F	236301302	344780198	/nfs/dbraw/zinc/78/01/98/344780198.db2.gz	NALNTAIHNNFUKZ-GSVOUGTGSA-N	0	0	105.087	0.212	10	30		ACEERN
N#Cc1ccccc1[C@@H](N)C(N)=O	236300471	344780276	/nfs/dbraw/zinc/78/02/76/344780276.db2.gz	JRZGKPKHBLMXSX-MRVPVSSYSA-N	0	0	175.191	0.043	10	30		ACEERN
C=C[C@H](N)C(F)F	236300302	344780367	/nfs/dbraw/zinc/78/03/67/344780367.db2.gz	MKUICVUQBQCPQW-VKHMYHEASA-N	0	0	107.103	0.765	10	30		ACEERN
N#C[C@H](N)CSc1ncco1	236313232	344780827	/nfs/dbraw/zinc/78/08/27/344780827.db2.gz	KVJKZSLHJMDIPB-YFKPBYRVSA-N	0	0	169.209	0.618	10	30		ACEERN
C=C[C@@H](N)C(F)F	236312630	344780867	/nfs/dbraw/zinc/78/08/67/344780867.db2.gz	MKUICVUQBQCPQW-GSVOUGTGSA-N	0	0	107.103	0.765	10	30		ACEERN
N#Cc1ccccc1[C@H](N)C(N)=O	236310989	344780879	/nfs/dbraw/zinc/78/08/79/344780879.db2.gz	JRZGKPKHBLMXSX-QMMMGPOBSA-N	0	0	175.191	0.043	10	30		ACEERN
N#C[C@H](N)CSc1ncc[nH]1	236312935	344780926	/nfs/dbraw/zinc/78/09/26/344780926.db2.gz	HFRVWEKANWKOMC-YFKPBYRVSA-N	0	0	168.225	0.353	10	30		ACEERN
N/C(=N/O)N1CCc2ccc(F)cc21	236319150	344781297	/nfs/dbraw/zinc/78/12/97/344781297.db2.gz	DMKXMEMZHICBMZ-UHFFFAOYSA-N	0	0	195.197	0.892	10	30		ACEERN
N#Cc1[nH]c(=S)ccc1N	236338644	344781706	/nfs/dbraw/zinc/78/17/06/344781706.db2.gz	QNCXJPHVZVJTEQ-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
C#CCNc1ncccc1N	236338790	344781703	/nfs/dbraw/zinc/78/17/03/344781703.db2.gz	ZXKQIKWRNWMPCP-UHFFFAOYSA-N	0	0	147.181	0.709	10	30		ACEERN
N#Cc1cnc(N2CCCO2)c(N)c1	236330477	344781713	/nfs/dbraw/zinc/78/17/13/344781713.db2.gz	FBEHOOOBKFBUGU-UHFFFAOYSA-N	0	0	190.206	0.677	10	30		ACEERN
C=CCCNc1cc(N)nc(N)n1	236341996	344781747	/nfs/dbraw/zinc/78/17/47/344781747.db2.gz	UGMAHFBMAGTULE-UHFFFAOYSA-N	0	0	179.227	0.629	10	30		ACEERN
NC(=NO)c1cc[nH]c(=O)c1Cl	236328077	344781765	/nfs/dbraw/zinc/78/17/65/344781765.db2.gz	CQWQMTVDLJRPIN-UHFFFAOYSA-N	0	0	187.586	0.535	10	30		ACEERN
C=C(Cl)CNc1cc(N)nc(N)n1	236341643	344781863	/nfs/dbraw/zinc/78/18/63/344781863.db2.gz	BWXWDKVPIGBQRR-UHFFFAOYSA-N	0	0	199.645	0.805	10	30		ACEERN
C#CCCNc1cc(N)nc(N)n1	236341905	344781914	/nfs/dbraw/zinc/78/19/14/344781914.db2.gz	TZXNEMKYNIMOPQ-UHFFFAOYSA-N	0	0	177.211	0.076	10	30		ACEERN
Nc1ccc(C(=O)NO)c(F)c1	236341993	344781928	/nfs/dbraw/zinc/78/19/28/344781928.db2.gz	HESKIJNRJWHBFR-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
N/C(Cc1cncc(F)c1)=N/O	236332200	344781950	/nfs/dbraw/zinc/78/19/50/344781950.db2.gz	OXDRVKVHHZUUJO-UHFFFAOYSA-N	0	0	169.159	0.510	10	30		ACEERN
N/C(CSc1ncc[nH]1)=N/O	236330287	344781953	/nfs/dbraw/zinc/78/19/53/344781953.db2.gz	GWWUWJYQIKPAAL-UHFFFAOYSA-N	0	0	172.213	0.248	10	30		ACEERN
N/C(CSc1ncco1)=N/O	236330298	344781960	/nfs/dbraw/zinc/78/19/60/344781960.db2.gz	BIOMXZUCJDJEJB-UHFFFAOYSA-N	0	0	173.197	0.513	10	30		ACEERN
N#Cc1cnc(SCCO)c(N)c1	236337467	344781978	/nfs/dbraw/zinc/78/19/78/344781978.db2.gz	XULNAIBGFLZKTP-UHFFFAOYSA-N	0	0	195.247	0.620	10	30		ACEERN
N#Cc1cnc(-n2ccnc2)c(N)c1	236338064	344781980	/nfs/dbraw/zinc/78/19/80/344781980.db2.gz	MMJPNBUJCIHVNG-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
N#Cc1c[nH]c(=S)c(N)c1	236337403	344781996	/nfs/dbraw/zinc/78/19/96/344781996.db2.gz	YNHAHKCCUOFGBQ-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
C#CCOc1ncccc1N	236339990	344782026	/nfs/dbraw/zinc/78/20/26/344782026.db2.gz	IOSLBIHTFPWFRJ-UHFFFAOYSA-N	0	0	148.165	0.676	10	30		ACEERN
N#CCSc1nccnc1N	236351195	344782125	/nfs/dbraw/zinc/78/21/25/344782125.db2.gz	FNWMBYABLRBXCM-UHFFFAOYSA-N	0	0	166.209	0.674	10	30		ACEERN
C#CCNc1ccc(N)cn1	236350009	344782130	/nfs/dbraw/zinc/78/21/30/344782130.db2.gz	HDOSFLPKEIXRPO-UHFFFAOYSA-N	0	0	147.181	0.709	10	30		ACEERN
C#CCOc1cc(N)ccn1	236351416	344782279	/nfs/dbraw/zinc/78/22/79/344782279.db2.gz	UQVUJTGGONNDLS-UHFFFAOYSA-N	0	0	148.165	0.676	10	30		ACEERN
C#CCCOc1cc(N)ncn1	236349830	344782301	/nfs/dbraw/zinc/78/23/01/344782301.db2.gz	SCYBWBUBQYCYOC-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
C#CCOc1nc(N)c(F)cc1F	236348469	344782327	/nfs/dbraw/zinc/78/23/27/344782327.db2.gz	PCJRAGGFSPWHHU-UHFFFAOYSA-N	0	0	184.145	0.954	10	30		ACEERN
C#CCCOc1nc(N)nc(Cl)n1	236347282	344782381	/nfs/dbraw/zinc/78/23/81/344782381.db2.gz	BGVVFTVEZLEYIA-UHFFFAOYSA-N	0	0	198.613	0.509	10	30		ACEERN
N#Cc1nc(NCCCO)ccc1N	236351243	344782390	/nfs/dbraw/zinc/78/23/90/344782390.db2.gz	UXHPEIATWMQNFG-UHFFFAOYSA-N	0	0	192.222	0.330	10	30		ACEERN
C#CCSc1nccnc1N	236351174	344782392	/nfs/dbraw/zinc/78/23/92/344782392.db2.gz	KBZVCDHQTUHHRR-UHFFFAOYSA-N	0	0	165.221	0.784	10	30		ACEERN
C#CCC(=O)Nc1ccc(N)nc1	236349382	344782394	/nfs/dbraw/zinc/78/23/94/344782394.db2.gz	SGLYNRZBCMGHFE-UHFFFAOYSA-N	0	0	175.191	0.626	10	30		ACEERN
C#CCOc1ncnc(N)c1Cl	236361393	344782698	/nfs/dbraw/zinc/78/26/98/344782698.db2.gz	NSKQIYSQUFHTQM-UHFFFAOYSA-N	0	0	183.598	0.724	10	30		ACEERN
N#Cc1ncnc(N)c1Cl	236360508	344782721	/nfs/dbraw/zinc/78/27/21/344782721.db2.gz	MVRHXAFJTCRTJR-UHFFFAOYSA-N	0	0	154.560	0.584	10	30		ACEERN
C#CCNc1ncnc(N)c1Cl	236360788	344782742	/nfs/dbraw/zinc/78/27/42/344782742.db2.gz	CEIPURASRNSMDR-UHFFFAOYSA-N	0	0	182.614	0.757	10	30		ACEERN
N#Cc1nc(OC2COC2)ccc1N	236367055	344783029	/nfs/dbraw/zinc/78/30/29/344783029.db2.gz	PFIWJKPGUIZUJE-UHFFFAOYSA-N	0	0	191.190	0.313	10	30		ACEERN
C#CCNc1ccnc(N)n1	236366141	344783076	/nfs/dbraw/zinc/78/30/76/344783076.db2.gz	FOOWLRWJDVIQTH-UHFFFAOYSA-N	0	0	148.169	0.104	10	30		ACEERN
N#CCCc1nc(N)no1	236366853	344783111	/nfs/dbraw/zinc/78/31/11/344783111.db2.gz	FBQAADQNHMRRBQ-UHFFFAOYSA-N	0	0	138.130	0.108	10	30		ACEERN
N#CCCCc1nc(N)no1	236366868	344783143	/nfs/dbraw/zinc/78/31/43/344783143.db2.gz	OBBLEZZYCVKOFJ-UHFFFAOYSA-N	0	0	152.157	0.498	10	30		ACEERN
N#CCSCc1nc(N)no1	236366891	344783177	/nfs/dbraw/zinc/78/31/77/344783177.db2.gz	FHHRKAYSEBNTLT-UHFFFAOYSA-N	0	0	170.197	0.409	10	30		ACEERN
N#Cc1c(N)nsc1NCCO	236372302	344783183	/nfs/dbraw/zinc/78/31/83/344783183.db2.gz	YWOSRXNYXGCVKU-UHFFFAOYSA-N	0	0	184.224	0.001	10	30		ACEERN
C#CCCOc1cnc(N)cn1	236368913	344783209	/nfs/dbraw/zinc/78/32/09/344783209.db2.gz	MSHUAQCSXFBOEQ-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
C#CCCOc1cncc(N)n1	236378817	344783490	/nfs/dbraw/zinc/78/34/90/344783490.db2.gz	DPOBVYZNZVVJBD-UHFFFAOYSA-N	0	0	163.180	0.461	10	30		ACEERN
N#Cc1nc(-n2cncn2)ccc1N	236379489	344783607	/nfs/dbraw/zinc/78/36/07/344783607.db2.gz	DXTBGKPOMNOOKH-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
N#C[C@@H]1C[C@@H]1c1nc(N)no1	236385539	344783765	/nfs/dbraw/zinc/78/37/65/344783765.db2.gz	VNHZBIFNVGYWCH-IMJSIDKUSA-N	0	0	150.141	0.279	10	30		ACEERN
N#C[C@@H]1C[C@H]1c1nc(N)no1	236385413	344783813	/nfs/dbraw/zinc/78/38/13/344783813.db2.gz	VNHZBIFNVGYWCH-IUYQGCFVSA-N	0	0	150.141	0.279	10	30		ACEERN
N#Cc1ccc(-c2nc(N)no2)[nH]1	236389683	344783818	/nfs/dbraw/zinc/78/38/18/344783818.db2.gz	NSNKULOAZOLSCD-UHFFFAOYSA-N	0	0	175.151	0.519	10	30		ACEERN
C#CCOc1ccncc1N	236384853	344783825	/nfs/dbraw/zinc/78/38/25/344783825.db2.gz	OEKLZZWUDZWBCE-UHFFFAOYSA-N	0	0	148.165	0.676	10	30		ACEERN
N#C[C@H]1C[C@H]1c1nc(N)no1	236385406	344783845	/nfs/dbraw/zinc/78/38/45/344783845.db2.gz	VNHZBIFNVGYWCH-QWWZWVQMSA-N	0	0	150.141	0.279	10	30		ACEERN
O=C(CC1OCCO1)C1=CCCO1	236395106	344783885	/nfs/dbraw/zinc/78/38/85/344783885.db2.gz	GZGWRMIACCPGPT-UHFFFAOYSA-N	0	0	184.191	0.623	10	30		ACEERN
N#Cc1c[nH]c(-c2nc(N)no2)c1	236386779	344783889	/nfs/dbraw/zinc/78/38/89/344783889.db2.gz	YFJIHPBZFNWXEX-UHFFFAOYSA-N	0	0	175.151	0.519	10	30		ACEERN
N#Cc1cc(-c2nc(N)no2)c[nH]1	236385739	344783963	/nfs/dbraw/zinc/78/39/63/344783963.db2.gz	CTGBXQKSYDEPQL-UHFFFAOYSA-N	0	0	175.151	0.519	10	30		ACEERN
N#C[C@H]1C[C@@H]1c1nc(N)no1	236385529	344783978	/nfs/dbraw/zinc/78/39/78/344783978.db2.gz	VNHZBIFNVGYWCH-DMTCNVIQSA-N	0	0	150.141	0.279	10	30		ACEERN
C#CCCC(=O)CC1OCCO1	236396070	344784227	/nfs/dbraw/zinc/78/42/27/344784227.db2.gz	FIUHIXCLLICMCO-UHFFFAOYSA-N	0	0	168.192	0.732	10	30		ACEERN
C#CCCC(=O)NC1CC1	236396520	344784229	/nfs/dbraw/zinc/78/42/29/344784229.db2.gz	UEMGQCBLKASCMU-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
O=C1C=C(NCc2ccncn2)CC1	236400935	344784317	/nfs/dbraw/zinc/78/43/17/344784317.db2.gz	IQIWUXAFPIOWFJ-UHFFFAOYSA-N	0	0	189.218	0.813	10	30		ACEERN
C#CCC(=O)NC1CC1	236406086	344784320	/nfs/dbraw/zinc/78/43/20/344784320.db2.gz	RCJZCJVXBYIFNH-UHFFFAOYSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CCC(=O)CC1OCCO1	236405678	344784397	/nfs/dbraw/zinc/78/43/97/344784397.db2.gz	VLNPTPQWFJPZGA-UHFFFAOYSA-N	0	0	154.165	0.342	10	30		ACEERN
C#CCC(=O)N1CCCCO1	236405779	344784400	/nfs/dbraw/zinc/78/44/00/344784400.db2.gz	OTEPWACNVMCAID-UHFFFAOYSA-N	0	0	153.181	0.564	10	30		ACEERN
C#CCCNC(=O)CC#C	236406190	344784412	/nfs/dbraw/zinc/78/44/12/344784412.db2.gz	DUKALOUDKXLWIG-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
C#CCCC(=O)Nc1ncc[nH]1	236396858	344784523	/nfs/dbraw/zinc/78/45/23/344784523.db2.gz	QTGFAUWWYDJQTD-UHFFFAOYSA-N	0	0	163.180	0.762	10	30		ACEERN
C#CCCn1cnc(C=O)c1	236409734	344784694	/nfs/dbraw/zinc/78/46/94/344784694.db2.gz	AMKVLFAWUIIKOJ-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
C#CCn1cnc(C=O)c1	236409680	344784719	/nfs/dbraw/zinc/78/47/19/344784719.db2.gz	VQHBLHYWTCMMPJ-UHFFFAOYSA-N	0	0	134.138	0.329	10	30		ACEERN
N#CCn1cnc(C=O)c1	236409694	344784739	/nfs/dbraw/zinc/78/47/39/344784739.db2.gz	JYXBIQYZKBGCFM-UHFFFAOYSA-N	0	0	135.126	0.219	10	30		ACEERN
C#CCC(=O)NCc1cn[nH]c1	236406483	344784797	/nfs/dbraw/zinc/78/47/97/344784797.db2.gz	KCCYPUVMBPZIHQ-UHFFFAOYSA-N	0	0	163.180	0.049	10	30		ACEERN
C#CCC(=O)Nc1ncc[nH]1	236406701	344784844	/nfs/dbraw/zinc/78/48/44/344784844.db2.gz	CQMQNBYQINYJAS-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
C#CCC(=O)Nc1cc[nH]n1	236406662	344784857	/nfs/dbraw/zinc/78/48/57/344784857.db2.gz	FFEYWYRYDJZWPV-UHFFFAOYSA-N	0	0	149.153	0.372	10	30		ACEERN
C#CCC(=O)NCc1c[nH]cn1	236406463	344784867	/nfs/dbraw/zinc/78/48/67/344784867.db2.gz	PWLBXVQTNDQAHR-UHFFFAOYSA-N	0	0	163.180	0.049	10	30		ACEERN
C#CC[C@H]1COCCC1=O	236412504	344785179	/nfs/dbraw/zinc/78/51/79/344785179.db2.gz	JVAVPDXGRLPSNL-ZETCQYMHSA-N	0	0	138.166	0.615	10	30		ACEERN
C#CC[C@@H]1COCCC1=O	236413919	344785304	/nfs/dbraw/zinc/78/53/04/344785304.db2.gz	JVAVPDXGRLPSNL-SSDOTTSWSA-N	0	0	138.166	0.615	10	30		ACEERN
C#CC(=O)C1(O)CCCCC1	236484895	344786434	/nfs/dbraw/zinc/78/64/34/344786434.db2.gz	YHEZCZOIUGJCBU-UHFFFAOYSA-N	0	0	152.193	0.884	10	30		ACEERN
C#CCCC(=O)NC1CC(O)C1	236487997	344786445	/nfs/dbraw/zinc/78/64/45/344786445.db2.gz	MJIPISARQGRSJV-UHFFFAOYSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCC(=O)NC1CCC(O)CC1	236488488	344786465	/nfs/dbraw/zinc/78/64/65/344786465.db2.gz	LOKBMJXBDHFBDH-UHFFFAOYSA-N	0	0	181.235	0.429	10	30		ACEERN
N#CC1(NCCCO)CC1	236492521	344786574	/nfs/dbraw/zinc/78/65/74/344786574.db2.gz	AAYRYDCJPYALCP-UHFFFAOYSA-N	0	0	140.186	0.015	10	30		ACEERN
C#CC(=O)C1(O)CCCC1	236484885	344786611	/nfs/dbraw/zinc/78/66/11/344786611.db2.gz	JMQUZCNRUOACLH-UHFFFAOYSA-N	0	0	138.166	0.494	10	30		ACEERN
C#CCC(=O)NCC1(O)CCCC1	236486577	344786719	/nfs/dbraw/zinc/78/67/19/344786719.db2.gz	FHXOARVOYVJINX-UHFFFAOYSA-N	0	0	181.235	0.431	10	30		ACEERN
C#CCC(=O)C1(O)CCCC1	236484934	344786766	/nfs/dbraw/zinc/78/67/66/344786766.db2.gz	AAYPFBDXTMSAJF-UHFFFAOYSA-N	0	0	152.193	0.884	10	30		ACEERN
C#CCC(=O)N1CCC(CO)CC1	236484078	344786770	/nfs/dbraw/zinc/78/67/70/344786770.db2.gz	UDQZBLNMGIZRKT-UHFFFAOYSA-N	0	0	181.235	0.241	10	30		ACEERN
O=C(CCS)N1CCC(O)CC1	236489456	344786777	/nfs/dbraw/zinc/78/67/77/344786777.db2.gz	MZTYDHYGNKOURO-UHFFFAOYSA-N	0	0	189.280	0.290	10	30		ACEERN
C#CCC(=O)N1CCCC[C@@H]1CO	236508646	344786855	/nfs/dbraw/zinc/78/68/55/344786855.db2.gz	HDJBBHVCNZJZTA-SECBINFHSA-N	0	0	181.235	0.383	10	30		ACEERN
N#CC1(OCCCO)CC1	236496314	344786856	/nfs/dbraw/zinc/78/68/56/344786856.db2.gz	AHNUDYKNOKJYIA-UHFFFAOYSA-N	0	0	141.170	0.442	10	30		ACEERN
N#C[C@]1(OCCO)CCSC1	236507802	344786866	/nfs/dbraw/zinc/78/68/66/344786866.db2.gz	HXXWXAUFYDIIGL-SSDOTTSWSA-N	0	0	173.237	0.395	10	30		ACEERN
C=CC(=O)C(=O)c1ccccc1	236508613	344786868	/nfs/dbraw/zinc/78/68/68/344786868.db2.gz	MXAWHVWOIQDEME-SNVBAGLBSA-N	0	0	160.172	0.922	10	30		ACEERN
N#CC1(OCCCO)CCOCC1	236496386	344786879	/nfs/dbraw/zinc/78/68/79/344786879.db2.gz	XLYUADSRSUEAGS-UHFFFAOYSA-N	0	0	185.223	0.458	10	30		ACEERN
N#CC1(OCCO)CCCC1	236510246	344786999	/nfs/dbraw/zinc/78/69/99/344786999.db2.gz	TXAUUIIIGFDJFQ-UHFFFAOYSA-N	0	0	155.197	0.832	10	30		ACEERN
C#CCC(=O)N1CCCCC[C@H]1CO	236499660	344787047	/nfs/dbraw/zinc/78/70/47/344787047.db2.gz	MEHBMXDRHLJRRA-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCC(=O)N1CCCC[C@H]1CO	236506170	344787058	/nfs/dbraw/zinc/78/70/58/344787058.db2.gz	HDJBBHVCNZJZTA-VIFPVBQESA-N	0	0	181.235	0.383	10	30		ACEERN
N#Cc1cnc(NCCCCO)cn1	236506579	344787106	/nfs/dbraw/zinc/78/71/06/344787106.db2.gz	QYVTWUAZDNRGBK-UHFFFAOYSA-N	0	0	192.222	0.533	10	30		ACEERN
N#C[C@@]1(OCCO)CCSC1	236509858	344787121	/nfs/dbraw/zinc/78/71/21/344787121.db2.gz	HXXWXAUFYDIIGL-ZETCQYMHSA-N	0	0	173.237	0.395	10	30		ACEERN
N#CC1(OCCO)CCSCC1	236510321	344787145	/nfs/dbraw/zinc/78/71/45/344787145.db2.gz	MFAQARUYLHMSDE-UHFFFAOYSA-N	0	0	187.264	0.785	10	30		ACEERN
C#C[C@H](O)C(F)F	236507541	344787160	/nfs/dbraw/zinc/78/71/60/344787160.db2.gz	HIZSFCLDCNRTLD-VKHMYHEASA-N	0	0	106.071	0.246	10	30		ACEERN
C#CCC(=O)N1CCCCC[C@@H]1CO	236501980	344787173	/nfs/dbraw/zinc/78/71/73/344787173.db2.gz	MEHBMXDRHLJRRA-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
O=C1C=C(NC[C@H](O)C(F)F)CC1	236514743	344787422	/nfs/dbraw/zinc/78/74/22/344787422.db2.gz	HETRTVQBUHNVBW-ZETCQYMHSA-N	0	0	191.177	0.449	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCC[C@H]1O	236523446	344787428	/nfs/dbraw/zinc/78/74/28/344787428.db2.gz	DHQYCFMCYRBBJN-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
O=C(CCS)N1CCC[C@@H](O)C1	236525295	344787450	/nfs/dbraw/zinc/78/74/50/344787450.db2.gz	JXXBCSUCQKZQRA-SSDOTTSWSA-N	0	0	189.280	0.290	10	30		ACEERN
C#CCCn1cnc(CO)c1	236516328	344787563	/nfs/dbraw/zinc/78/75/63/344787563.db2.gz	LATGQJWVRGGEMT-UHFFFAOYSA-N	0	0	150.181	0.399	10	30		ACEERN
C#CCn1cnc(CO)c1	236516142	344787579	/nfs/dbraw/zinc/78/75/79/344787579.db2.gz	CSSXWWSXPHLWED-UHFFFAOYSA-N	0	0	136.154	0.009	10	30		ACEERN
C=CCn1cnc(CO)c1	236516314	344787590	/nfs/dbraw/zinc/78/75/90/344787590.db2.gz	PIGOUPBXHHNASQ-UHFFFAOYSA-N	0	0	138.170	0.561	10	30		ACEERN
C=CC(=O)[C@@H](O)C1CC1	236519577	344787593	/nfs/dbraw/zinc/78/75/93/344787593.db2.gz	HMYGRSIKGAIFLP-ZETCQYMHSA-N	0	0	126.155	0.512	10	30		ACEERN
C=CC(=O)[C@H](O)C1CC1	236524872	344787632	/nfs/dbraw/zinc/78/76/32/344787632.db2.gz	HMYGRSIKGAIFLP-SSDOTTSWSA-N	0	0	126.155	0.512	10	30		ACEERN
C#CC[C@H]1COCC[C@H]1O	236528291	344788035	/nfs/dbraw/zinc/78/80/35/344788035.db2.gz	INGFPUZWVCCXKU-JGVFFNPUSA-N	0	0	140.182	0.407	10	30		ACEERN
O=C(NO)[C@H]1CNc2ccccc2C1	236531862	344788052	/nfs/dbraw/zinc/78/80/52/344788052.db2.gz	ZWYDUKQCLPRMQD-MRVPVSSYSA-N	0	0	192.218	0.776	10	30		ACEERN
O=C(NO)[C@@H]1CNc2ccccc2C1	236531720	344788057	/nfs/dbraw/zinc/78/80/57/344788057.db2.gz	ZWYDUKQCLPRMQD-QMMMGPOBSA-N	0	0	192.218	0.776	10	30		ACEERN
O=C(CCS)N1CCC[C@H](O)C1	236543910	344788344	/nfs/dbraw/zinc/78/83/44/344788344.db2.gz	JXXBCSUCQKZQRA-ZETCQYMHSA-N	0	0	189.280	0.290	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCC[C@H]1O	236538342	344788457	/nfs/dbraw/zinc/78/84/57/344788457.db2.gz	DHQYCFMCYRBBJN-RKDXNWHRSA-N	0	0	181.235	0.429	10	30		ACEERN
O=C1C=C(NC[C@@H](O)C(F)F)CC1	236543621	344788517	/nfs/dbraw/zinc/78/85/17/344788517.db2.gz	HETRTVQBUHNVBW-SSDOTTSWSA-N	0	0	191.177	0.449	10	30		ACEERN
C#CC[C@H]1COCC[C@@H]1O	236555620	344788670	/nfs/dbraw/zinc/78/86/70/344788670.db2.gz	INGFPUZWVCCXKU-YUMQZZPRSA-N	0	0	140.182	0.407	10	30		ACEERN
C=CC(=O)C(=O)c1ccccc1	236551428	344788724	/nfs/dbraw/zinc/78/87/24/344788724.db2.gz	MXAWHVWOIQDEME-JTQLQIEISA-N	0	0	160.172	0.922	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCC[C@@H]1O	236565956	344789188	/nfs/dbraw/zinc/78/91/88/344789188.db2.gz	DHQYCFMCYRBBJN-IUCAKERBSA-N	0	0	181.235	0.429	10	30		ACEERN
O=C(CCS)NC1CCOCC1	236567532	344789201	/nfs/dbraw/zinc/78/92/01/344789201.db2.gz	FVHPZYHRDMKEJA-UHFFFAOYSA-N	0	0	189.280	0.602	10	30		ACEERN
C#CC[C@@H]1COCC[C@@H]1O	236560830	344789208	/nfs/dbraw/zinc/78/92/08/344789208.db2.gz	INGFPUZWVCCXKU-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
O=C(CCS)N[C@@H]1CCSC1	236570281	344789310	/nfs/dbraw/zinc/78/93/10/344789310.db2.gz	YSBRRDXIEDXMSD-ZCFIWIBFSA-N	0	0	191.321	0.928	10	30		ACEERN
O=C(CCS)N[C@H]1CCOC1	236570718	344789318	/nfs/dbraw/zinc/78/93/18/344789318.db2.gz	ANQZSFYZJCMWLA-LURJTMIESA-N	0	0	175.253	0.211	10	30		ACEERN
O=C(CCS)N1CCSCC1	236566291	344789326	/nfs/dbraw/zinc/78/93/26/344789326.db2.gz	FHVKSKIQNVWOTB-UHFFFAOYSA-N	0	0	191.321	0.882	10	30		ACEERN
C#CCNC(=O)CCS	236567687	344789343	/nfs/dbraw/zinc/78/93/43/344789343.db2.gz	MGTKERNFSBDHNY-UHFFFAOYSA-N	0	0	143.211	0.056	10	30		ACEERN
O=C(CCS)N1CCCOCC1	236565939	344789352	/nfs/dbraw/zinc/78/93/52/344789352.db2.gz	FIBZQKFLTHXIQA-UHFFFAOYSA-N	0	0	189.280	0.555	10	30		ACEERN
O=C(CCS)N[C@@H]1CCOC1	236570204	344789419	/nfs/dbraw/zinc/78/94/19/344789419.db2.gz	ANQZSFYZJCMWLA-ZCFIWIBFSA-N	0	0	175.253	0.211	10	30		ACEERN
O=C(CCS)NC1CCC1	236567470	344789428	/nfs/dbraw/zinc/78/94/28/344789428.db2.gz	YLOGYNZKNGGBQC-UHFFFAOYSA-N	0	0	159.254	0.975	10	30		ACEERN
O=C(CS)O[C@H]1CCOC1	236608970	344790283	/nfs/dbraw/zinc/79/02/83/344790283.db2.gz	KLXMRJHAMCNWLZ-YFKPBYRVSA-N	0	0	162.210	0.248	10	30		ACEERN
O=C(CS)OC1CCOCC1	236608179	344790412	/nfs/dbraw/zinc/79/04/12/344790412.db2.gz	JFXCIUCQOHIGKT-UHFFFAOYSA-N	0	0	176.237	0.638	10	30		ACEERN
C#Cc1coc(=S)[nH]1	236637714	344790434	/nfs/dbraw/zinc/79/04/34/344790434.db2.gz	OWUZPBPENWDHEH-UHFFFAOYSA-N	0	0	125.152	0.945	10	30		ACEERN
O=C(CS)O[C@@H]1CCOC1	236608909	344790468	/nfs/dbraw/zinc/79/04/68/344790468.db2.gz	KLXMRJHAMCNWLZ-RXMQYKEDSA-N	0	0	162.210	0.248	10	30		ACEERN
c1nc([C@@H]2CO2)c[nH]1	238001912	344791436	/nfs/dbraw/zinc/79/14/36/344791436.db2.gz	JNVCXMLOIOQPLS-YFKPBYRVSA-N	0	0	110.116	0.481	10	30		ACEERN
c1nc([C@H]2CO2)c[nH]1	238002649	344791497	/nfs/dbraw/zinc/79/14/97/344791497.db2.gz	JNVCXMLOIOQPLS-RXMQYKEDSA-N	0	0	110.116	0.481	10	30		ACEERN
CC#CC#CCCO	238019711	344791518	/nfs/dbraw/zinc/79/15/18/344791518.db2.gz	XNMFUOYDIOUELV-UHFFFAOYSA-N	0	0	108.140	0.396	10	30		ACEERN
C=C1C(=O)OC[C@@H]1CC=O	238017602	344791620	/nfs/dbraw/zinc/79/16/20/344791620.db2.gz	DCWISEAQJAUTHX-LURJTMIESA-N	0	0	140.138	0.305	10	30		ACEERN
C1[C@@H]2OC[C@@H]2[C@H]2O[C@@H]12	238049307	344792090	/nfs/dbraw/zinc/79/20/90/344792090.db2.gz	VNVKUNAKUAUZCZ-OMMKOOBNSA-N	0	0	112.128	0.173	10	30		ACEERN
CC#C[C@@]1(O)CCCCC1=O	238045036	344792142	/nfs/dbraw/zinc/79/21/42/344792142.db2.gz	FCBYSOANVNHJEF-SECBINFHSA-N	0	0	152.193	0.884	10	30		ACEERN
CC#CCOc1nsnc1N	238034345	344792189	/nfs/dbraw/zinc/79/21/89/344792189.db2.gz	SGYGJEDFPCSRFK-UHFFFAOYSA-N	0	0	169.209	0.522	10	30		ACEERN
CC#C[C@]1(O)CCCCC1=O	238050762	344792193	/nfs/dbraw/zinc/79/21/93/344792193.db2.gz	FCBYSOANVNHJEF-VIFPVBQESA-N	0	0	152.193	0.884	10	30		ACEERN
CC(=O)C(=S)C1=CCNC(=O)N1	238054687	344792226	/nfs/dbraw/zinc/79/22/26/344792226.db2.gz	UZEGAZLHHCKJJG-WAYWQWQTSA-N	0	0	184.220	0.543	10	30		ACEERN
C=C(C)CNc1ncnc(N)n1	238089521	344792500	/nfs/dbraw/zinc/79/25/00/344792500.db2.gz	NEOHZHLSMAPMSS-UHFFFAOYSA-N	0	0	165.200	0.442	10	30		ACEERN
C=CC[C@@]12C[C@@H]1CNC2=O	238092438	344792608	/nfs/dbraw/zinc/79/26/08/344792608.db2.gz	SZXNZQMRDXWCRN-HTRCEHHLSA-N	0	0	137.182	0.699	10	30		ACEERN
C=CC[C@@H]1COCC1=O	238088002	344792649	/nfs/dbraw/zinc/79/26/49/344792649.db2.gz	UEPMOPONXHPRPN-ZCFIWIBFSA-N	0	0	126.155	0.778	10	30		ACEERN
CC(=O)CC/C=C(\C#CCO)CO	238087964	344792693	/nfs/dbraw/zinc/79/26/93/344792693.db2.gz	NDSLYRDZWBXBSB-BJMVGYQFSA-N	0	0	182.219	0.270	10	30		ACEERN
C=CCNC(=O)Nc1nc[nH]n1	238069370	344792774	/nfs/dbraw/zinc/79/27/74/344792774.db2.gz	STOGDAMVBWKBBH-UHFFFAOYSA-N	0	0	167.172	0.112	10	30		ACEERN
C=CC[C@H]1COCC1=O	238095093	344793195	/nfs/dbraw/zinc/79/31/95/344793195.db2.gz	UEPMOPONXHPRPN-LURJTMIESA-N	0	0	126.155	0.778	10	30		ACEERN
C=CC[C@]12C[C@H]1CNC2=O	238098732	344793278	/nfs/dbraw/zinc/79/32/78/344793278.db2.gz	SZXNZQMRDXWCRN-XPUUQOCRSA-N	0	0	137.182	0.699	10	30		ACEERN
C=CCONC(=O)C[C@H](O)C(=C)C	238115365	344793639	/nfs/dbraw/zinc/79/36/39/344793639.db2.gz	LIXDOIYMFVSBBD-QMMMGPOBSA-N	0	0	185.223	0.547	10	30		ACEERN
C=CCCONC(=O)C[C@H](O)C(=C)C	238115398	344793651	/nfs/dbraw/zinc/79/36/51/344793651.db2.gz	XGKKPVZERJRZRT-VIFPVBQESA-N	0	0	199.250	0.937	10	30		ACEERN
CC(C)=CCOCC#CCO	238152711	344793954	/nfs/dbraw/zinc/79/39/54/344793954.db2.gz	YBIQXWMUOMUXDB-UHFFFAOYSA-N	0	0	154.209	0.965	10	30		ACEERN
C=CC(C)(C)[C@@H](O)CO	238153482	344794138	/nfs/dbraw/zinc/79/41/38/344794138.db2.gz	DYHBYGPMUIAUJA-LURJTMIESA-N	0	0	130.187	0.552	10	30		ACEERN
C=CC(C)(C)[C@H](O)CO	238154317	344794322	/nfs/dbraw/zinc/79/43/22/344794322.db2.gz	DYHBYGPMUIAUJA-ZCFIWIBFSA-N	0	0	130.187	0.552	10	30		ACEERN
CC(C)C[C@H]1O[C@@H](O)C=CC1=O	238156605	344794368	/nfs/dbraw/zinc/79/43/68/344794368.db2.gz	JDBOROXZMDNDDA-RKDXNWHRSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)C[C@H]1O[C@H](O)C=CC1=O	238156791	344794394	/nfs/dbraw/zinc/79/43/94/344794394.db2.gz	JDBOROXZMDNDDA-BDAKNGLRSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)C[C@@H]1O[C@@H](O)C=CC1=O	238163011	344794472	/nfs/dbraw/zinc/79/44/72/344794472.db2.gz	JDBOROXZMDNDDA-DTWKUNHWSA-N	0	0	170.208	0.875	10	30		ACEERN
CC(C)C[C@@H]1O[C@H](O)C=CC1=O	238163156	344794557	/nfs/dbraw/zinc/79/45/57/344794557.db2.gz	JDBOROXZMDNDDA-IUCAKERBSA-N	0	0	170.208	0.875	10	30		ACEERN
C=CC(C)(C)OC[C@@H](O)CO	238198973	344795308	/nfs/dbraw/zinc/79/53/08/344795308.db2.gz	DEEMDLXPGBPDMN-ZETCQYMHSA-N	0	0	160.213	0.321	10	30		ACEERN
Cc1[nH]c(=O)cc(O)c1C	238192889	344795336	/nfs/dbraw/zinc/79/53/36/344795336.db2.gz	LNVJGMPPZZLONP-UHFFFAOYSA-N	0	0	139.154	0.369	10	30		ACEERN
CC1(C)O[C@@H](CC=O)[C@@H](CO)O1	238189166	344795427	/nfs/dbraw/zinc/79/54/27/344795427.db2.gz	VAJLFUYSFILYGN-NKWVEPMBSA-N	0	0	174.196	0.088	10	30		ACEERN
C=CC(C)(C)OC[C@H](O)CO	238199164	344795437	/nfs/dbraw/zinc/79/54/37/344795437.db2.gz	DEEMDLXPGBPDMN-SSDOTTSWSA-N	0	0	160.213	0.321	10	30		ACEERN
CC(C)[C@H](O)C#CCCO	238207994	344795764	/nfs/dbraw/zinc/79/57/64/344795764.db2.gz	FFDMHZPZXUYCTA-MRVPVSSYSA-N	0	0	142.198	0.389	10	30		ACEERN
CCN1CCN(CC)[C@@H](C=O)C1	238238423	344796698	/nfs/dbraw/zinc/79/66/98/344796698.db2.gz	CXEFEFLODGMEBZ-SECBINFHSA-N	0	0	170.256	0.211	10	30		ACEERN
CC1=CC(=O)[C@@]2(C)O[C@@]2(C)C1=O	238255614	344797290	/nfs/dbraw/zinc/79/72/90/344797290.db2.gz	CEVIVWVFBABOBH-BDAKNGLRSA-N	0	0	166.176	0.632	10	30		ACEERN
CC1=CC(=O)[C@]2(C)O[C@]2(C)C1=O	238256252	344797329	/nfs/dbraw/zinc/79/73/29/344797329.db2.gz	CEVIVWVFBABOBH-DTWKUNHWSA-N	0	0	166.176	0.632	10	30		ACEERN
CCCCN1C=CC(=O)C1=O	238276522	344798526	/nfs/dbraw/zinc/79/85/26/344798526.db2.gz	SHDAUCVEJSBIQU-UHFFFAOYSA-N	0	0	153.181	0.712	10	30		ACEERN
CCOC(=O)C1(C#N)COC1	238300863	344799600	/nfs/dbraw/zinc/79/96/00/344799600.db2.gz	XLHDVHQYQSHIHF-UHFFFAOYSA-N	0	0	155.153	0.090	10	30		ACEERN
CCOC1(OCCO)C=CC(=O)C=C1	238316263	344800095	/nfs/dbraw/zinc/80/00/95/344800095.db2.gz	ZOXVOKGULBGVQO-UHFFFAOYSA-N	0	0	198.218	0.423	10	30		ACEERN
CN1C(=O)C[C@@H](C(C)(C)C=O)C1=O	238318941	344800275	/nfs/dbraw/zinc/80/02/75/344800275.db2.gz	YYNRGHKSYVJTKX-ZCFIWIBFSA-N	0	0	183.207	0.216	10	30		ACEERN
CN1C(=O)C[C@H](C(C)(C)C=O)C1=O	238319150	344800526	/nfs/dbraw/zinc/80/05/26/344800526.db2.gz	YYNRGHKSYVJTKX-LURJTMIESA-N	0	0	183.207	0.216	10	30		ACEERN
COC(=O)[C@H]1CCC(O)=C(C=O)C1	238321804	344800563	/nfs/dbraw/zinc/80/05/63/344800563.db2.gz	LIYZPUZGGHODAD-YXXZKMSWSA-N	0	0	184.191	0.971	10	30		ACEERN
COCC1(/C(N)=N/O)CC1	238326367	344801065	/nfs/dbraw/zinc/80/10/65/344801065.db2.gz	GPUDJTFKZCJACR-UHFFFAOYSA-N	0	0	144.174	0.159	10	30		ACEERN
COC(=O)C1=C(O)CC[C@H](C#N)C1	238335592	344801309	/nfs/dbraw/zinc/80/13/09/344801309.db2.gz	SMVXLKCBFNAIPM-BQBZGAKWSA-N	0	0	181.191	0.668	10	30		ACEERN
C#C[C@H](O)CCC(OC)OC	238335516	344801377	/nfs/dbraw/zinc/80/13/77/344801377.db2.gz	OFGVLYNBVRKZTC-ZETCQYMHSA-N	0	0	158.197	0.380	10	30		ACEERN
COC(=O)c1cnc(OC)c(C#N)c1	238332717	344801386	/nfs/dbraw/zinc/80/13/86/344801386.db2.gz	KYBWRHHDLOUUQV-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
C#C[C@@H](O)CCC(OC)OC	238335746	344801394	/nfs/dbraw/zinc/80/13/94/344801394.db2.gz	OFGVLYNBVRKZTC-SSDOTTSWSA-N	0	0	158.197	0.380	10	30		ACEERN
COC(=O)[C@@H]1CCC(O)=C(C=O)C1	238330980	344801513	/nfs/dbraw/zinc/80/15/13/344801513.db2.gz	LIYZPUZGGHODAD-LUFONEFESA-N	0	0	184.191	0.971	10	30		ACEERN
COC(=O)c1cc(C#N)cc(OC)n1	238342202	344801775	/nfs/dbraw/zinc/80/17/75/344801775.db2.gz	MBGNMYQCIUNBNJ-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
COc1ccc(C#CCO)c(C#N)c1	238339960	344801778	/nfs/dbraw/zinc/80/17/78/344801778.db2.gz	SFKWAYJYOGAXEC-UHFFFAOYSA-N	0	0	187.198	0.911	10	30		ACEERN
COC(=O)c1nc(C#N)ccc1N	238343333	344801779	/nfs/dbraw/zinc/80/17/79/344801779.db2.gz	YDSLSKAFSDCEFX-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COc1c(C#N)cccc1C(N)=O	238344354	344801818	/nfs/dbraw/zinc/80/18/18/344801818.db2.gz	KWYCYTBGNRBJNO-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COc1cnc(N)c(C#N)c1	238339092	344801840	/nfs/dbraw/zinc/80/18/40/344801840.db2.gz	QHYYBBQACQGGMV-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
COC(=O)c1nc(C#N)ccc1F	238343314	344801861	/nfs/dbraw/zinc/80/18/61/344801861.db2.gz	WRSAMIROVANQHR-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
COC(=O)C1=C(O)CC[C@H](C#N)C1	238343418	344801996	/nfs/dbraw/zinc/80/19/96/344801996.db2.gz	SMVXLKCBFNAIPM-NKWVEPMBSA-N	0	0	181.191	0.668	10	30		ACEERN
COC(=O)C1=C(O)CC[C@@H](C#N)C1	238340414	344802004	/nfs/dbraw/zinc/80/20/04/344802004.db2.gz	SMVXLKCBFNAIPM-RQJHMYQMSA-N	0	0	181.191	0.668	10	30		ACEERN
COc1ccc(C#N)cc1C(N)=O	238342608	344802060	/nfs/dbraw/zinc/80/20/60/344802060.db2.gz	NDSDUSUVLNDAMP-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COC(=O)C#C[C@@H](O)C(C)(C)C	238348176	344802291	/nfs/dbraw/zinc/80/22/91/344802291.db2.gz	KQCQLFMHWNDZJQ-SSDOTTSWSA-N	0	0	170.208	0.570	10	30		ACEERN
COC(=O)C#C[C@H](O)C(C)(C)C	238348516	344802422	/nfs/dbraw/zinc/80/24/22/344802422.db2.gz	KQCQLFMHWNDZJQ-ZETCQYMHSA-N	0	0	170.208	0.570	10	30		ACEERN
COC(=O)C1=C(O)CC[C@@H](C#N)C1	238347461	344802431	/nfs/dbraw/zinc/80/24/31/344802431.db2.gz	SMVXLKCBFNAIPM-RNFRBKRXSA-N	0	0	181.191	0.668	10	30		ACEERN
COc1ccc(C(N)=O)cc1C#N	238357611	344802899	/nfs/dbraw/zinc/80/28/99/344802899.db2.gz	OPJVUNUKHZKMFH-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COC1(OCCO)C=CC(=O)C=C1	238364796	344803107	/nfs/dbraw/zinc/80/31/07/344803107.db2.gz	SJUYXUKGAWJPTK-UHFFFAOYSA-N	0	0	184.191	0.033	10	30		ACEERN
COc1cccc(C#N)c1C(N)=O	238360648	344803171	/nfs/dbraw/zinc/80/31/71/344803171.db2.gz	RXDMUEWQBYYKTM-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
COC(=O)c1sc(C)cc1O	238358009	344803211	/nfs/dbraw/zinc/80/32/11/344803211.db2.gz	BGNUAHTUWMRSAQ-ZCFIWIBFSA-N	0	0	172.205	0.748	10	30		ACEERN
COC(=O)c1nccc(C#N)c1F	238361623	344803262	/nfs/dbraw/zinc/80/32/62/344803262.db2.gz	OSISMGYTMMHIOP-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
COC1(CCO)C=CC(=O)C=C1	238359337	344803275	/nfs/dbraw/zinc/80/32/75/344803275.db2.gz	YPZMMIKWQVQHNA-UHFFFAOYSA-N	0	0	168.192	0.449	10	30		ACEERN
COC1=C(C(C)=O)C(=O)O[C@@H]1C	238365791	344803446	/nfs/dbraw/zinc/80/34/46/344803446.db2.gz	UKEKZVADKRQXKN-RXMQYKEDSA-N	0	0	170.164	0.421	10	30		ACEERN
CC#C[C@@H](O)COC	238370038	344803450	/nfs/dbraw/zinc/80/34/50/344803450.db2.gz	IYCBDBWRCKTWTQ-ZCFIWIBFSA-N	0	0	114.144	0.017	10	30		ACEERN
COC(=O)CNC1=CC(=O)CCC1	238372275	344803476	/nfs/dbraw/zinc/80/34/76/344803476.db2.gz	GJVNEISORGPSFC-UHFFFAOYSA-N	0	0	183.207	0.386	10	30		ACEERN
COC(=O)C1=C(C)SCC1=O	238377376	344804077	/nfs/dbraw/zinc/80/40/77/344804077.db2.gz	QHEBSALJMBHMOX-UHFFFAOYSA-N	0	0	172.205	0.749	10	30		ACEERN
COC(=O)c1ccc(C#N)nc1N	238381741	344804335	/nfs/dbraw/zinc/80/43/35/344804335.db2.gz	GUVTWYKRWZLYPW-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COC(=O)Cc1cc(O)cc(C#N)c1	238389193	344804557	/nfs/dbraw/zinc/80/45/57/344804557.db2.gz	ONNWHROZSLSAJN-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
COC(=O)Cc1cc(O)ccc1C#N	238389295	344804584	/nfs/dbraw/zinc/80/45/84/344804584.db2.gz	CJHOYKFATDTJQJ-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
CC#C[C@H](O)COC	238385695	344804728	/nfs/dbraw/zinc/80/47/28/344804728.db2.gz	IYCBDBWRCKTWTQ-LURJTMIESA-N	0	0	114.144	0.017	10	30		ACEERN
COC(=O)Cc1ccc(C#N)c(O)c1	238390148	344804894	/nfs/dbraw/zinc/80/48/94/344804894.db2.gz	SIMPPNONSMTBSW-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
C[C@@H](O)COC1(C)C=CC(=O)C=C1	238392127	344805041	/nfs/dbraw/zinc/80/50/41/344805041.db2.gz	RWVZSYXFVRDJKR-MRVPVSSYSA-N	0	0	182.219	0.838	10	30		ACEERN
COC(=O)Cc1cccc(O)c1C#N	238395511	344805061	/nfs/dbraw/zinc/80/50/61/344805061.db2.gz	MINHGPWTCXBBBE-UHFFFAOYSA-N	0	0	191.186	0.979	10	30		ACEERN
COc1nccnc1CC#N	238434955	344806685	/nfs/dbraw/zinc/80/66/85/344806685.db2.gz	WWKDKUZHVARIGN-UHFFFAOYSA-N	0	0	149.153	0.551	10	30		ACEERN
C[C@H](C=O)C12OCC(C)(CO1)CO2	238440984	344806735	/nfs/dbraw/zinc/80/67/35/344806735.db2.gz	LCWCGVIWHFNXNH-AFPNSQJFSA-N	0	0	186.207	0.559	10	30		ACEERN
Cc1ccc(C(N)=O)c(C#N)c1	238448930	344807075	/nfs/dbraw/zinc/80/70/75/344807075.db2.gz	NVBUCOVODRGRFK-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C[C@H](O)COC1(C)C=CC(=O)C=C1	238444772	344807160	/nfs/dbraw/zinc/80/71/60/344807160.db2.gz	RWVZSYXFVRDJKR-QMMMGPOBSA-N	0	0	182.219	0.838	10	30		ACEERN
C[C@H]1CC2=C(CO1)C(=O)C=CC2=O	238458677	344807561	/nfs/dbraw/zinc/80/75/61/344807561.db2.gz	LNMCLPWJLBLCJR-LURJTMIESA-N	0	0	178.187	0.800	10	30		ACEERN
COc1cc(C#N)cc(C(N)=O)c1	238464532	344807963	/nfs/dbraw/zinc/80/79/63/344807963.db2.gz	UFMKEGNSZBEZQZ-UHFFFAOYSA-N	0	0	176.175	0.666	10	30		ACEERN
CC(=O)OCCC#C[C@H](C)O	238477674	344808289	/nfs/dbraw/zinc/80/82/89/344808289.db2.gz	YSRICLIURLCARQ-ZETCQYMHSA-N	0	0	156.181	0.324	10	30		ACEERN
C[C@H](O)C#C[C@@H]1CCCO1	238478447	344808345	/nfs/dbraw/zinc/80/83/45/344808345.db2.gz	ZSVZSRAZQGCZEI-YUMQZZPRSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@H](O)C#C[C@H]1CCCO1	238478916	344808387	/nfs/dbraw/zinc/80/83/87/344808387.db2.gz	ZSVZSRAZQGCZEI-JGVFFNPUSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@H](O)C#Cc1cnccn1	238479746	344808733	/nfs/dbraw/zinc/80/87/33/344808733.db2.gz	KKTXWUUHYGXOJQ-ZETCQYMHSA-N	0	0	148.165	0.209	10	30		ACEERN
Cc1cccc(C#N)c1C(N)=O	238499603	344809678	/nfs/dbraw/zinc/80/96/78/344809678.db2.gz	ZUEAUIPYRGQLKK-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
Cc1cccc(C(N)=O)c1C#N	238504058	344809695	/nfs/dbraw/zinc/80/96/95/344809695.db2.gz	DGBDHUHWXMCFRH-UHFFFAOYSA-N	0	0	160.176	0.966	10	30		ACEERN
C[Si](C)(C)C#C[C@@H](O)CO	238515281	344809995	/nfs/dbraw/zinc/80/99/95/344809995.db2.gz	GLERBOOWWPFAGQ-SSDOTTSWSA-N	0	0	158.273	0.220	10	30		ACEERN
C[Si](C)(C)C#CC1([NH3+])COC1	238513279	344810144	/nfs/dbraw/zinc/81/01/44/344810144.db2.gz	FSVVJTAGANVSEH-UHFFFAOYSA-N	0	0	169.300	0.595	10	30		ACEERN
Cc1cc([C@@H](N)C#N)sn1	238506611	344810218	/nfs/dbraw/zinc/81/02/18/344810218.db2.gz	XUJPSLCPLWQONU-YFKPBYRVSA-N	0	0	153.210	0.975	10	30		ACEERN
C[Si](C)(C)C#C[C@H](O)CO	238516179	344810416	/nfs/dbraw/zinc/81/04/16/344810416.db2.gz	GLERBOOWWPFAGQ-ZETCQYMHSA-N	0	0	158.273	0.220	10	30		ACEERN
Cc1cc([C@H](N)C#N)sn1	238518242	344810554	/nfs/dbraw/zinc/81/05/54/344810554.db2.gz	XUJPSLCPLWQONU-RXMQYKEDSA-N	0	0	153.210	0.975	10	30		ACEERN
Cc1nnsc1[C@H]1CO1	238525763	344810745	/nfs/dbraw/zinc/81/07/45/344810745.db2.gz	PCWZVHZJZWZYOP-SCSAIBSYSA-N	0	0	142.183	0.918	10	30		ACEERN
Cc1nnsc1[C@@H]1CO1	238525728	344810808	/nfs/dbraw/zinc/81/08/08/344810808.db2.gz	PCWZVHZJZWZYOP-BYPYZUCNSA-N	0	0	142.183	0.918	10	30		ACEERN
N#Cc1cnc(OC(F)F)cn1	238531679	344811297	/nfs/dbraw/zinc/81/12/97/344811297.db2.gz	CFNUJIIMNGLPHX-UHFFFAOYSA-N	0	0	171.106	0.950	10	30		ACEERN
N#Cc1cncc(OC(F)F)n1	238531957	344811384	/nfs/dbraw/zinc/81/13/84/344811384.db2.gz	MOLRZWKLAQGBSH-UHFFFAOYSA-N	0	0	171.106	0.950	10	30		ACEERN
N#Cc1nccnc1OC(F)F	238532831	344811398	/nfs/dbraw/zinc/81/13/98/344811398.db2.gz	QZEBOHKCOWXRPQ-UHFFFAOYSA-N	0	0	171.106	0.950	10	30		ACEERN
C=CCNc1nc(C)nc(N)n1	238552825	344812590	/nfs/dbraw/zinc/81/25/90/344812590.db2.gz	XNWYKGKSTPDNQC-UHFFFAOYSA-N	0	0	165.200	0.360	10	30		ACEERN
C#CCN(CC#C)C(=O)C(F)(F)F	238549631	344812629	/nfs/dbraw/zinc/81/26/29/344812629.db2.gz	KLWNSPQDZRJDBZ-UHFFFAOYSA-N	0	0	189.136	0.644	10	30		ACEERN
N#Cc1n[nH]c2nc(Cl)cnc12	238558726	344812965	/nfs/dbraw/zinc/81/29/65/344812965.db2.gz	MJDKCCHWTHLDAX-UHFFFAOYSA-N	0	0	179.570	0.878	10	30		ACEERN
N#Cc1ccc(NC(N)=S)cc1O	238576923	344813957	/nfs/dbraw/zinc/81/39/57/344813957.db2.gz	LGMBIJOMQLMAFT-UHFFFAOYSA-N	0	0	193.231	0.919	10	30		ACEERN
N#CC1(CN2CCC(=O)CC2)CC1	238596185	344814807	/nfs/dbraw/zinc/81/48/07/344814807.db2.gz	SWKJULKUOBOUCB-UHFFFAOYSA-N	0	0	178.235	0.955	10	30		ACEERN
N#Cc1c(N)sc(N)c1C(N)=S	238587569	344814775	/nfs/dbraw/zinc/81/47/75/344814775.db2.gz	DOCYFQAJPZKYPU-UHFFFAOYSA-N	0	0	198.276	0.418	10	30		ACEERN
[NH3+]CC#Cc1ccc(C(=O)[O-])cc1	238597545	344814853	/nfs/dbraw/zinc/81/48/53/344814853.db2.gz	RVIPTEJISTWNHF-UHFFFAOYSA-N	0	0	175.187	0.695	10	30		ACEERN
N#Cc1cc(C(N)=O)c(F)cc1F	238597075	344814864	/nfs/dbraw/zinc/81/48/64/344814864.db2.gz	SYHHTCPGCUABGY-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
N#CCc1cncc(N)c1	238605499	344815283	/nfs/dbraw/zinc/81/52/83/344815283.db2.gz	DLESBTJUBCEXMS-UHFFFAOYSA-N	0	0	133.154	0.730	10	30		ACEERN
N#Cc1cc(N)ncc1F	238608414	344815355	/nfs/dbraw/zinc/81/53/55/344815355.db2.gz	ZEVOGLNMVVTNEY-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
N#Cc1cc(F)ccc1C(N)=O	238621868	344815923	/nfs/dbraw/zinc/81/59/23/344815923.db2.gz	IHSMCLKDTSBSQO-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
N/C(=N/O)c1ccncc1Cl	238620849	344815938	/nfs/dbraw/zinc/81/59/38/344815938.db2.gz	NXQDJCIACOMSHU-UHFFFAOYSA-N	0	0	171.587	0.830	10	30		ACEERN
N#Cc1nc2ccccc2c(=O)[nH]1	238618194	344815953	/nfs/dbraw/zinc/81/59/53/344815953.db2.gz	GETZUXBPRSCILS-UHFFFAOYSA-N	0	0	171.159	0.795	10	30		ACEERN
N#Cc1cnc2ccc(N)cn12	238623894	344816147	/nfs/dbraw/zinc/81/61/47/344816147.db2.gz	RCQMGLMRQWRPHT-UHFFFAOYSA-N	0	0	158.164	0.788	10	30		ACEERN
N#Cc1cccc(C(N)=O)c1F	238624898	344816154	/nfs/dbraw/zinc/81/61/54/344816154.db2.gz	YMSUWBIWISIALJ-UHFFFAOYSA-N	0	0	164.139	0.796	10	30		ACEERN
NC(=O)c1cccn1[C@H]1C=CC(=O)C1	238629450	344816277	/nfs/dbraw/zinc/81/62/77/344816277.db2.gz	FQEVXCURONDXCB-ZETCQYMHSA-N	0	0	190.202	0.657	10	30		ACEERN
OC/C=C/C#CC1CC1	238628661	344816343	/nfs/dbraw/zinc/81/63/43/344816343.db2.gz	BSKUQXWMMKWSTP-HNQUOIGGSA-N	0	0	122.167	0.948	10	30		ACEERN
C#CCOCC/C=C/CO	238631320	344816430	/nfs/dbraw/zinc/81/64/30/344816430.db2.gz	BALDTSUVOBJKTK-ONEGZZNKSA-N	0	0	140.182	0.575	10	30		ACEERN
OCCCC#Cc1ncccn1	238646885	344817048	/nfs/dbraw/zinc/81/70/48/344817048.db2.gz	NGOHHBGBZJPIIF-UHFFFAOYSA-N	0	0	162.192	0.601	10	30		ACEERN
C#C[C@H](O)c1ccccc1N	238646784	344817013	/nfs/dbraw/zinc/81/70/13/344817013.db2.gz	SNVBOPRWGOXOMG-VIFPVBQESA-N	0	0	147.177	0.935	10	30		ACEERN
C=C[C@@H](O)[C@@H](O)c1cccnc1	238688722	344819179	/nfs/dbraw/zinc/81/91/79/344819179.db2.gz	UMVJPVCMMLUGCC-BDAKNGLRSA-N	0	0	165.192	0.662	10	30		ACEERN
C#C[C@](O)(CO)c1ccccc1	238690864	344819190	/nfs/dbraw/zinc/81/91/90/344819190.db2.gz	GGIWOGSMLBAMGA-JTQLQIEISA-N	0	0	162.188	0.500	10	30		ACEERN
C#C[C@@](O)(CO)c1ccccc1	238689107	344819244	/nfs/dbraw/zinc/81/92/44/344819244.db2.gz	GGIWOGSMLBAMGA-SNVBAGLBSA-N	0	0	162.188	0.500	10	30		ACEERN
N#C[C@]1(CO)CCCCC1=O	238691193	344819358	/nfs/dbraw/zinc/81/93/58/344819358.db2.gz	ZNZNDICDLSAZQV-QMMMGPOBSA-N	0	0	153.181	0.632	10	30		ACEERN
C=C[C@@H](O)[C@H](O)c1cccnc1	238689511	344819371	/nfs/dbraw/zinc/81/93/71/344819371.db2.gz	UMVJPVCMMLUGCC-RKDXNWHRSA-N	0	0	165.192	0.662	10	30		ACEERN
N#C[C@@]1(CO)CCCCC1=O	238689773	344819375	/nfs/dbraw/zinc/81/93/75/344819375.db2.gz	ZNZNDICDLSAZQV-MRVPVSSYSA-N	0	0	153.181	0.632	10	30		ACEERN
C#CC[C@@]1(O)CCCCC1=O	238696849	344819619	/nfs/dbraw/zinc/81/96/19/344819619.db2.gz	NRIYQUHASPZZEZ-SECBINFHSA-N	0	0	152.193	0.884	10	30		ACEERN
N#Cc1ccnc(N)c1F	238697708	344819647	/nfs/dbraw/zinc/81/96/47/344819647.db2.gz	YCNQWCURPQRBRR-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C=CC1(CO)CC1	238696023	344819789	/nfs/dbraw/zinc/81/97/89/344819789.db2.gz	UCVSBJCBSBDRHR-UHFFFAOYSA-N	0	0	98.145	0.945	10	30		ACEERN
C#CC1CC(CO)C1	238702364	344820071	/nfs/dbraw/zinc/82/00/71/344820071.db2.gz	YXMUVIBOZXXNDX-UHFFFAOYSA-N	0	0	110.156	0.638	10	30		ACEERN
C=CC[C@H](F)CO	238700535	344820222	/nfs/dbraw/zinc/82/02/22/344820222.db2.gz	BPOHLZDPTSGEKJ-YFKPBYRVSA-N	0	0	104.124	0.893	10	30		ACEERN
N#CCCCC#C[C@H](O)CO	238703436	344820517	/nfs/dbraw/zinc/82/05/17/344820517.db2.gz	JKJQXTVQBZCADC-QMMMGPOBSA-N	0	0	153.181	0.037	10	30		ACEERN
OC[C@@H](O)C#CC1=CCCCC1	238703400	344820575	/nfs/dbraw/zinc/82/05/75/344820575.db2.gz	MEPGWWTXTJIGPA-JTQLQIEISA-N	0	0	166.220	0.843	10	30		ACEERN
C=CC[C@@H](F)CO	238704030	344820681	/nfs/dbraw/zinc/82/06/81/344820681.db2.gz	BPOHLZDPTSGEKJ-RXMQYKEDSA-N	0	0	104.124	0.893	10	30		ACEERN
OC[C@H](O)C#CC1=CCCCC1	238706551	344820722	/nfs/dbraw/zinc/82/07/22/344820722.db2.gz	MEPGWWTXTJIGPA-SNVBAGLBSA-N	0	0	166.220	0.843	10	30		ACEERN
O=C1C=CC[C@H]1CO	238711719	344821181	/nfs/dbraw/zinc/82/11/81/344821181.db2.gz	FKAHRWREIIYDDG-YFKPBYRVSA-N	0	0	112.128	0.124	10	30		ACEERN
O=C1C=CC[C@@H]1CO	238716521	344821231	/nfs/dbraw/zinc/82/12/31/344821231.db2.gz	FKAHRWREIIYDDG-RXMQYKEDSA-N	0	0	112.128	0.124	10	30		ACEERN
C=C[C@H](O)[C@@H](O)c1cccnc1	238721391	344821642	/nfs/dbraw/zinc/82/16/42/344821642.db2.gz	UMVJPVCMMLUGCC-IUCAKERBSA-N	0	0	165.192	0.662	10	30		ACEERN
C=C[C@H](O)[C@H](O)c1cccnc1	238721641	344821688	/nfs/dbraw/zinc/82/16/88/344821688.db2.gz	UMVJPVCMMLUGCC-DTWKUNHWSA-N	0	0	165.192	0.662	10	30		ACEERN
C#CC[C@]1(O)CCCCC1=O	238726061	344821931	/nfs/dbraw/zinc/82/19/31/344821931.db2.gz	NRIYQUHASPZZEZ-VIFPVBQESA-N	0	0	152.193	0.884	10	30		ACEERN
C=CCCCONC(=O)C[C@H](O)C=C	238724194	344821999	/nfs/dbraw/zinc/82/19/99/344821999.db2.gz	IAMJUHMGZMDEFG-SECBINFHSA-N	0	0	199.250	0.937	10	30		ACEERN
N#CCc1cccc(=O)[nH]1	238724004	344822074	/nfs/dbraw/zinc/82/20/74/344822074.db2.gz	HAMWEARRWJSJJC-UHFFFAOYSA-N	0	0	134.138	0.853	10	30		ACEERN
C=CCCONC(=O)C[C@H](O)C=C	238724187	344822154	/nfs/dbraw/zinc/82/21/54/344822154.db2.gz	UQXCUPRMJIJORU-MRVPVSSYSA-N	0	0	185.223	0.547	10	30		ACEERN
N#CCc1c[nH]ccc1=O	238728823	344822269	/nfs/dbraw/zinc/82/22/69/344822269.db2.gz	YAPSTXBYNZFNJW-UHFFFAOYSA-N	0	0	134.138	0.853	10	30		ACEERN
C=C[C@H](O)CO/C=C/C(=O)OC	238802017	344822740	/nfs/dbraw/zinc/82/27/40/344822740.db2.gz	BKDNDJXHAFSMPV-KPJROHGDSA-N	0	0	172.180	0.237	10	30		ACEERN
CCOC(=O)c1sccc1O	238796713	344822748	/nfs/dbraw/zinc/82/27/48/344822748.db2.gz	RBYIXTVQDRPWDG-ZCFIWIBFSA-N	0	0	172.205	0.748	10	30		ACEERN
COC(=O)[C@H](C)n1cc(C#N)cn1	238799038	344822813	/nfs/dbraw/zinc/82/28/13/344822813.db2.gz	XIYUOQANCAVLDX-LURJTMIESA-N	0	0	179.179	0.489	10	30		ACEERN
C=C[C@@H](O)CO/C=C/C(=O)OC	238802019	344822941	/nfs/dbraw/zinc/82/29/41/344822941.db2.gz	BKDNDJXHAFSMPV-SMMXGFFBSA-N	0	0	172.180	0.237	10	30		ACEERN
N#CCCNC(=S)NC1CC1	242547960	344825092	/nfs/dbraw/zinc/82/50/92/344825092.db2.gz	BZSRWESONALYIN-UHFFFAOYSA-N	0	0	169.253	0.527	10	30		ACEERN
CCNC(=S)NCCC#N	243750182	344826174	/nfs/dbraw/zinc/82/61/74/344826174.db2.gz	PWHJJWJUELOUKU-UHFFFAOYSA-N	0	0	157.242	0.384	10	30		ACEERN
Cc1cc([N+](=O)[O-])cc(C#N)[n+]1[O-]	247893909	344827133	/nfs/dbraw/zinc/82/71/33/344827133.db2.gz	WOJPMUJZRFBKJX-UHFFFAOYSA-N	0	0	179.135	0.408	10	30		ACEERN
CCNC(=O)[C@H](C)N1CCC[C@H]1C#N	250393112	344833102	/nfs/dbraw/zinc/83/31/02/344833102.db2.gz	YHCIBICAABUNSK-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CCNC(=O)[C@@H](C)N1CCC[C@H]1C#N	250393105	344833407	/nfs/dbraw/zinc/83/34/07/344833407.db2.gz	YHCIBICAABUNSK-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC#CC[N@H+](C)[C@@H]1COC[C@H]1C(=O)[O-]	250520322	344835184	/nfs/dbraw/zinc/83/51/84/344835184.db2.gz	KPGNUMIRXXZRHC-RKDXNWHRSA-N	0	0	197.234	0.041	10	30		ACEERN
CC(=NNC(N)=S)C1(C)CC1	250517548	344835326	/nfs/dbraw/zinc/83/53/26/344835326.db2.gz	IFTNBPQYJZKBAI-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
CC#CC[N@H+](C)[C@H]1COC[C@H]1C(=O)[O-]	250520317	344835328	/nfs/dbraw/zinc/83/53/28/344835328.db2.gz	KPGNUMIRXXZRHC-BDAKNGLRSA-N	0	0	197.234	0.041	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@H]2CCC[C@H]21	250629210	344837671	/nfs/dbraw/zinc/83/76/71/344837671.db2.gz	CLBIYIAYTFDYRT-BRPSZJMVSA-N	0	0	163.220	0.782	10	30		ACEERN
NC(=S)NN=CC1CCC1	250638348	344838080	/nfs/dbraw/zinc/83/80/80/344838080.db2.gz	GLMIDAVYDBEJOP-UHFFFAOYSA-N	0	0	157.242	0.606	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	250657107	344838909	/nfs/dbraw/zinc/83/89/09/344838909.db2.gz	OJHBCCXHXOBHAB-AYMMMOKOSA-N	0	0	163.220	0.782	10	30		ACEERN
N#C[C@H]1CN([C@H]2CCC(=O)C2)CCO1	250657747	344838913	/nfs/dbraw/zinc/83/89/13/344838913.db2.gz	OOSYCPQOVVTSJW-WPRPVWTQSA-N	0	0	194.234	0.332	10	30		ACEERN
N#CCNC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	250656520	344838923	/nfs/dbraw/zinc/83/89/23/344838923.db2.gz	OCDNEDXLSCPOTG-RNLVFQAGSA-N	0	0	164.208	0.672	10	30		ACEERN
CN1CC[C@H](N2CCC[C@H]2C#N)C1=O	250667052	344839152	/nfs/dbraw/zinc/83/91/52/344839152.db2.gz	ZYDCHHSTYACCMB-IUCAKERBSA-N	0	0	193.250	0.205	10	30		ACEERN
O=C(NO)[C@H]1C[C@@H]2C[C@@H]2C1	250674045	344839285	/nfs/dbraw/zinc/83/92/85/344839285.db2.gz	WAHWPVGVUBXIJO-FPFOFBBKSA-N	0	0	141.170	0.538	10	30		ACEERN
CN1CC[C@@H](N2CCC[C@H]2C#N)C1=O	250667049	344839474	/nfs/dbraw/zinc/83/94/74/344839474.db2.gz	ZYDCHHSTYACCMB-DTWKUNHWSA-N	0	0	193.250	0.205	10	30		ACEERN
O=C[C@H]1CCCCN1[C@H]1CCOC1	250834078	344842006	/nfs/dbraw/zinc/84/20/06/344842006.db2.gz	KGDCJTBSXHCIJL-ZJUUUORDSA-N	0	0	183.251	0.829	10	30		ACEERN
O=C(NO)[C@@H]1[C@H]2CCCC[C@H]21	250845276	344842495	/nfs/dbraw/zinc/84/24/95/344842495.db2.gz	MXOVQRPVTBNXMC-ZMONIFLSSA-N	0	0	155.197	0.928	10	30		ACEERN
CSC(=NC#N)N1CCC[C@@H](O)C1	250932397	344843218	/nfs/dbraw/zinc/84/32/18/344843218.db2.gz	DILNWZGSYLNATA-SSDOTTSWSA-N	0	0	199.279	0.643	10	30		ACEERN
CSC(=NC#N)N1CCC[C@H](O)C1	250932398	344843315	/nfs/dbraw/zinc/84/33/15/344843315.db2.gz	DILNWZGSYLNATA-ZETCQYMHSA-N	0	0	199.279	0.643	10	30		ACEERN
CSC(=NC#N)N1CCC[C@H]1CO	250948134	344843492	/nfs/dbraw/zinc/84/34/92/344843492.db2.gz	NHLOBWWZAGGGCP-ZETCQYMHSA-N	0	0	199.279	0.643	10	30		ACEERN
CSC(=NC#N)N1CCC[C@@H]1CO	250948132	344843604	/nfs/dbraw/zinc/84/36/04/344843604.db2.gz	NHLOBWWZAGGGCP-SSDOTTSWSA-N	0	0	199.279	0.643	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@H]1CO	251018249	344843856	/nfs/dbraw/zinc/84/38/56/344843856.db2.gz	BVLATNBEXAMKHQ-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@H]1CO	251018248	344843902	/nfs/dbraw/zinc/84/39/02/344843902.db2.gz	BVLATNBEXAMKHQ-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@H]1CCCO1	251018987	344844187	/nfs/dbraw/zinc/84/41/87/344844187.db2.gz	CHJYRIFRAZCLNR-PRJMDXOYSA-N	0	0	155.197	0.686	10	30		ACEERN
C[C@H](N[C@@H]1CCCC[C@H]1C#N)C(N)=O	251025931	344844287	/nfs/dbraw/zinc/84/42/87/344844287.db2.gz	GTRXBSSOQNKEFL-XHNCKOQMSA-N	0	0	195.266	0.532	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@H]1C=O	251026030	344844289	/nfs/dbraw/zinc/84/42/89/344844289.db2.gz	GYLAZGLTFUOGNB-IUCAKERBSA-N	0	0	166.224	0.952	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H]1CCOC1	251019774	344844297	/nfs/dbraw/zinc/84/42/97/344844297.db2.gz	CURFJRWRWUSRGG-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@H](N[C@H]1CCCC[C@H]1C#N)C(N)=O	251025929	344844298	/nfs/dbraw/zinc/84/42/98/344844298.db2.gz	GTRXBSSOQNKEFL-CIUDSAMLSA-N	0	0	195.266	0.532	10	30		ACEERN
CO[C@@H]1CCC[C@H]1NC(=O)[C@H](C)C#N	251026474	344844315	/nfs/dbraw/zinc/84/43/15/344844315.db2.gz	HAWISSCBQNNZEG-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](O)[C@@H](C)N(C)[C@H](C)C#N	251025259	344844318	/nfs/dbraw/zinc/84/43/18/344844318.db2.gz	GOKQYRQOXUYQKV-PRJMDXOYSA-N	0	0	156.229	0.600	10	30		ACEERN
C[C@H](C#N)NC[C@@H]1CCC[C@H]1O	251022962	344844331	/nfs/dbraw/zinc/84/43/31/344844331.db2.gz	DZCMZAXPGZPQPQ-HRDYMLBCSA-N	0	0	168.240	0.649	10	30		ACEERN
C[C@H](C#N)N(C)[C@H]1CCOC1	251019770	344844346	/nfs/dbraw/zinc/84/43/46/344844346.db2.gz	CURFJRWRWUSRGG-SFYZADRCSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)[C@H]1CCCO1	251021997	344844347	/nfs/dbraw/zinc/84/43/47/344844347.db2.gz	DPDSRLZBAWLJHS-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)NC[C@H]1CCC[C@H]1O	251022963	344844351	/nfs/dbraw/zinc/84/43/51/344844351.db2.gz	DZCMZAXPGZPQPQ-IWSPIJDZSA-N	0	0	168.240	0.649	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)[C@H]1CCCO1	251021994	344844369	/nfs/dbraw/zinc/84/43/69/344844369.db2.gz	DPDSRLZBAWLJHS-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@H]1C=O	251026028	344844386	/nfs/dbraw/zinc/84/43/86/344844386.db2.gz	GYLAZGLTFUOGNB-BDAKNGLRSA-N	0	0	166.224	0.952	10	30		ACEERN
C[C@H](O)[C@H](C)N(C)[C@H](C)C#N	251025257	344844388	/nfs/dbraw/zinc/84/43/88/344844388.db2.gz	GOKQYRQOXUYQKV-CSMHCCOUSA-N	0	0	156.229	0.600	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCCC[C@H]1O	251037071	344844650	/nfs/dbraw/zinc/84/46/50/344844650.db2.gz	MWDQHQMUUPXWIU-HRDYMLBCSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H]1C#N	251031692	344844661	/nfs/dbraw/zinc/84/46/61/344844661.db2.gz	KUHYSHLVDFGJDE-SFYZADRCSA-N	0	0	149.197	0.886	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCCC[C@H]1O	251029821	344844671	/nfs/dbraw/zinc/84/46/71/344844671.db2.gz	KGXUJAZLKBKXON-IWSPIJDZSA-N	0	0	168.240	0.792	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H]1CCOC1=O	251030719	344844678	/nfs/dbraw/zinc/84/46/78/344844678.db2.gz	KQINLGFBTFBBDB-BQBZGAKWSA-N	0	0	168.196	0.146	10	30		ACEERN
CNC(=O)[C@H](C)N[C@@H]1CCC[C@H]1C#N	251033635	344844762	/nfs/dbraw/zinc/84/47/62/344844762.db2.gz	LTRQAUTVAOJURB-XHNCKOQMSA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@H](N[C@H]1CCC[C@H]1C#N)C(N)=O	251026560	344844772	/nfs/dbraw/zinc/84/47/72/344844772.db2.gz	HIPLFLRLIWAMNR-FXQIFTODSA-N	0	0	181.239	0.142	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@H]1CCC[C@H]1O	251059572	344845760	/nfs/dbraw/zinc/84/57/60/344845760.db2.gz	VDMLCQOAHRVOOF-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H]1C#N	251031693	344844805	/nfs/dbraw/zinc/84/48/05/344844805.db2.gz	KUHYSHLVDFGJDE-YUMQZZPRSA-N	0	0	149.197	0.886	10	30		ACEERN
COC(=O)[C@H](C)N[C@@H]1CCC[C@H]1C#N	251046561	344845182	/nfs/dbraw/zinc/84/51/82/344845182.db2.gz	NAIUFHKJCVFQIA-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(=O)[C@H](C)N[C@H]1CCC[C@H]1C#N	251046558	344845098	/nfs/dbraw/zinc/84/50/98/344845098.db2.gz	NAIUFHKJCVFQIA-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](O)CN1CCCC[C@H]1C#N	251051270	344845208	/nfs/dbraw/zinc/84/52/08/344845208.db2.gz	AOLYIZIEFOYFJN-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CNC(=O)[C@H](C)N1CCCC[C@H]1C=O	251065322	344845499	/nfs/dbraw/zinc/84/54/99/344845499.db2.gz	WMFIPDDGIIINJS-IUCAKERBSA-N	0	0	198.266	0.174	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@H]1C(N)=O	251063936	344845508	/nfs/dbraw/zinc/84/55/08/344845508.db2.gz	WDCUQPWFALZDMZ-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@H]1CCC[C@H]1O	251059569	344845617	/nfs/dbraw/zinc/84/56/17/344845617.db2.gz	VDMLCQOAHRVOOF-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@@H](C#N)CN(C)[C@H](C)C#N	251062621	344845635	/nfs/dbraw/zinc/84/56/35/344845635.db2.gz	CQHWMUHEFGWHGU-JGVFFNPUSA-N	0	0	151.213	0.990	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCCC[C@H]1C=O	251065319	344845646	/nfs/dbraw/zinc/84/56/46/344845646.db2.gz	WMFIPDDGIIINJS-BDAKNGLRSA-N	0	0	198.266	0.174	10	30		ACEERN
CNC(=O)[C@@H]1CCCN1[C@H](C)C#N	251060938	344845691	/nfs/dbraw/zinc/84/56/91/344845691.db2.gz	VKSUROIPLGTSHR-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)CN(C)[C@H](C)C#N	251062618	344845720	/nfs/dbraw/zinc/84/57/20/344845720.db2.gz	CQHWMUHEFGWHGU-HTQZYQBOSA-N	0	0	151.213	0.990	10	30		ACEERN
COC(=O)[C@@H]1CCCN1[C@H](C)C#N	251067849	344845863	/nfs/dbraw/zinc/84/58/63/344845863.db2.gz	XIYKHVHAVUPXTB-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
CC[C@H](O)CN1CCC[C@H]1C#N	251071442	344845957	/nfs/dbraw/zinc/84/59/57/344845957.db2.gz	JSYKBSLFQWSFNB-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](O)CN1CCC[C@H]1C#N	251071439	344846012	/nfs/dbraw/zinc/84/60/12/344846012.db2.gz	JSYKBSLFQWSFNB-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
CNC(=O)[C@@H](C)N1CCC[C@H]1C#N	251072706	344846145	/nfs/dbraw/zinc/84/61/45/344846145.db2.gz	ZBUJANGTMDNWOQ-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
CNC(=O)[C@H](C)N1CCC[C@H]1C#N	251072708	344846279	/nfs/dbraw/zinc/84/62/79/344846279.db2.gz	ZBUJANGTMDNWOQ-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
O=C([O-])CON=C1CC[N@@H+]2CCC[C@H]12	251090030	344846641	/nfs/dbraw/zinc/84/66/41/344846641.db2.gz	IDZRHUPZUWZMNN-MRVPVSSYSA-N	0	0	198.222	0.312	10	30		ACEERN
O=C([O-])CON=C1CC[N@@H+]2CCC[C@@H]12	251090033	344846652	/nfs/dbraw/zinc/84/66/52/344846652.db2.gz	IDZRHUPZUWZMNN-QMMMGPOBSA-N	0	0	198.222	0.312	10	30		ACEERN
C[C@@H](C#N)CN1CCCC[C@H]1C(N)=O	251121838	344847503	/nfs/dbraw/zinc/84/75/03/344847503.db2.gz	REIFJMIXFMZTLV-IUCAKERBSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@H](C#N)CN1CCCC[C@H]1C(N)=O	251121836	344847540	/nfs/dbraw/zinc/84/75/40/344847540.db2.gz	REIFJMIXFMZTLV-BDAKNGLRSA-N	0	0	195.266	0.486	10	30		ACEERN
CC[C@@H](C(N)=O)N1CCC[C@H]1C#N	251198055	344849141	/nfs/dbraw/zinc/84/91/41/344849141.db2.gz	FNMGEGJOWBCJGF-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@H](C(N)=O)N1CCC[C@H]1C#N	251198054	344849240	/nfs/dbraw/zinc/84/92/40/344849240.db2.gz	FNMGEGJOWBCJGF-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@H](C#N)N1CCNC(=O)[C@H]1C	251209350	344849511	/nfs/dbraw/zinc/84/95/11/344849511.db2.gz	JJKWUIMODOGXCA-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@@H](C#N)N1CCNC(=O)[C@H]1C	251209353	344849680	/nfs/dbraw/zinc/84/96/80/344849680.db2.gz	JJKWUIMODOGXCA-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H]1C(N)=O	251219842	344849872	/nfs/dbraw/zinc/84/98/72/344849872.db2.gz	MKNQROQLEDVIPX-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@H](C#N)N1CCC[C@H]1C(N)=O	251219837	344850197	/nfs/dbraw/zinc/85/01/97/344850197.db2.gz	MKNQROQLEDVIPX-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H]1CCO[C@H]1C	251246508	344850381	/nfs/dbraw/zinc/85/03/81/344850381.db2.gz	URJHYVBCDZWZKW-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](C(N)=O)N1CCCC[C@H]1C#N	251248742	344850494	/nfs/dbraw/zinc/85/04/94/344850494.db2.gz	VCISOGMHKLCMPF-IUCAKERBSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H]1CCO[C@H]1C	251246509	344850524	/nfs/dbraw/zinc/85/05/24/344850524.db2.gz	URJHYVBCDZWZKW-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@H](C(N)=O)N1CCCC[C@H]1C#N	251248740	344850590	/nfs/dbraw/zinc/85/05/90/344850590.db2.gz	VCISOGMHKLCMPF-DTWKUNHWSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@H]1C(=O)NC	251265218	344851036	/nfs/dbraw/zinc/85/10/36/344851036.db2.gz	ZLSVVTZRDMHYIB-IUCAKERBSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC(=O)[C@H]1C	251342883	344852202	/nfs/dbraw/zinc/85/22/02/344852202.db2.gz	KWUZKLSVNAWIFC-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H](CC#N)N1CCNC(=O)[C@H]1C	251342885	344852371	/nfs/dbraw/zinc/85/23/71/344852371.db2.gz	KWUZKLSVNAWIFC-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C[C@](C)(N)C#N	251524118	344855568	/nfs/dbraw/zinc/85/55/68/344855568.db2.gz	AHGHKNCRWUYWKQ-IVZWLZJFSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@@H]1CN(C[C@@](C)(N)C#N)[C@H](C)CO1	251524106	344855953	/nfs/dbraw/zinc/85/59/53/344855953.db2.gz	AHGHKNCRWUYWKQ-BBBLOLIVSA-N	0	0	197.282	0.337	10	30		ACEERN
COC(=O)[C@H](C)N1CCCC[C@H]1C#N	251546793	344857013	/nfs/dbraw/zinc/85/70/13/344857013.db2.gz	LKTNLARLJDYMCI-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
COC(=O)[C@@H](C)N1CCCC[C@H]1C#N	251546783	344857062	/nfs/dbraw/zinc/85/70/62/344857062.db2.gz	LKTNLARLJDYMCI-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1[C@H](C)CC#N	251542671	344857070	/nfs/dbraw/zinc/85/70/70/344857070.db2.gz	HMSIFYBZVRKZHO-RKDXNWHRSA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H]1C(=O)NCCN1[C@H](C)CC#N	251542430	344857093	/nfs/dbraw/zinc/85/70/93/344857093.db2.gz	HMSIFYBZVRKZHO-BDAKNGLRSA-N	0	0	195.266	0.499	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)N[C@H](C)C#N)O1	251557809	344857906	/nfs/dbraw/zinc/85/79/06/344857906.db2.gz	BFUPAAFKDPFOCJ-CSMHCCOUSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)N[C@H](C)C#N)O1	251557823	344858058	/nfs/dbraw/zinc/85/80/58/344858058.db2.gz	BFUPAAFKDPFOCJ-GJMOJQLCSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1OCC[C@H]1C	251578596	344858324	/nfs/dbraw/zinc/85/83/24/344858324.db2.gz	DVXISWOZCSUSPS-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1OCC[C@H]1C	251578585	344858547	/nfs/dbraw/zinc/85/85/47/344858547.db2.gz	DVXISWOZCSUSPS-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
COC(=O)[C@H](C)N1CCC[C@H]1C#N	251570492	344858804	/nfs/dbraw/zinc/85/88/04/344858804.db2.gz	URHGRAYFRWDWCB-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
COC(=O)[C@@H](C)N1CCC[C@H]1C#N	251570480	344858793	/nfs/dbraw/zinc/85/87/93/344858793.db2.gz	URHGRAYFRWDWCB-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]([NH2+][C@@H]1CCC[C@H]1C#N)C(=O)[O-]	251584992	344859164	/nfs/dbraw/zinc/85/91/64/344859164.db2.gz	ZDNFTIBGKHTSGZ-BIIVOSGPSA-N	0	0	182.223	0.741	10	30		ACEERN
C[C@H]([NH2+][C@H]1CCC[C@H]1C#N)C(=O)[O-]	251585000	344859501	/nfs/dbraw/zinc/85/95/01/344859501.db2.gz	ZDNFTIBGKHTSGZ-FXQIFTODSA-N	0	0	182.223	0.741	10	30		ACEERN
C[C@@H](CC#N)N(C)[C@H]1CCOC1=O	251605092	344860691	/nfs/dbraw/zinc/86/06/91/344860691.db2.gz	PGLCTXWVLKKIEF-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
CN[C@H](C#N)CN1C[C@H](C)OC[C@@H]1C	251608060	344860737	/nfs/dbraw/zinc/86/07/37/344860737.db2.gz	GRZLJQOPQMRGAO-LPEHRKFASA-N	0	0	197.282	0.207	10	30		ACEERN
C[C@H](CC#N)N(C)[C@H]1CCOC1=O	251605086	344860837	/nfs/dbraw/zinc/86/08/37/344860837.db2.gz	PGLCTXWVLKKIEF-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1CC[C@H](N)C#N	251616630	344861173	/nfs/dbraw/zinc/86/11/73/344861173.db2.gz	HHRWIDDXOSNAJU-AEJSXWLSSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@@H]1CN(CC[C@@H](N)C#N)[C@H](C)CO1	251616636	344861405	/nfs/dbraw/zinc/86/14/05/344861405.db2.gz	HHRWIDDXOSNAJU-OPRDCNLKSA-N	0	0	197.282	0.337	10	30		ACEERN
COC[C@H](O)CN(C)[C@H](C)CC#N	251637952	344862964	/nfs/dbraw/zinc/86/29/64/344862964.db2.gz	RTZKJFZMRIDVLY-RKDXNWHRSA-N	0	0	186.255	0.228	10	30		ACEERN
CC[C@H]1C(=O)NCCN1C[C@H](C)C#N	251656427	344863404	/nfs/dbraw/zinc/86/34/04/344863404.db2.gz	NUBGEIPHKALYER-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CC[C@@H]1C(=O)NCCN1C[C@H](C)C#N	251656429	344863552	/nfs/dbraw/zinc/86/35/52/344863552.db2.gz	NUBGEIPHKALYER-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1OCC[C@H]1C	251668357	344864217	/nfs/dbraw/zinc/86/42/17/344864217.db2.gz	LIIVRAOJUIZFPY-PRJMDXOYSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1CC[C@H]([C@H]2CO2)O1	251663720	344864259	/nfs/dbraw/zinc/86/42/59/344864259.db2.gz	GDLPYROESSFHMV-FSDSQADBSA-N	0	0	128.171	0.953	10	30		ACEERN
C[C@@H]1CC[C@@H]([C@H]2CO2)O1	251663718	344864397	/nfs/dbraw/zinc/86/43/97/344864397.db2.gz	GDLPYROESSFHMV-DSYKOEDSSA-N	0	0	128.171	0.953	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1OCC[C@H]1C	251668352	344864477	/nfs/dbraw/zinc/86/44/77/344864477.db2.gz	LIIVRAOJUIZFPY-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCN(C)[C@H](C)C1	251675309	344865286	/nfs/dbraw/zinc/86/52/86/344865286.db2.gz	HOFJSEYRGICUPV-RKDXNWHRSA-N	0	0	195.266	0.309	10	30		ACEERN
C[C@H]1CSCC[N@@H+]1C[C@H]1CO1	251689637	344866399	/nfs/dbraw/zinc/86/63/99/344866399.db2.gz	IGWGIBFQFJCZPP-YUMQZZPRSA-N	0	0	173.281	0.823	10	30		ACEERN
C[C@@H]1CSCC[N@@H+]1C[C@H]1CO1	251689635	344866481	/nfs/dbraw/zinc/86/64/81/344866481.db2.gz	IGWGIBFQFJCZPP-SFYZADRCSA-N	0	0	173.281	0.823	10	30		ACEERN
C[C@@H]1CN(C(=O)[C@H](C)C#N)C[C@@H](C)O1	251714106	344867786	/nfs/dbraw/zinc/86/77/86/344867786.db2.gz	PFJQCHZJAHOJAE-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
CN[C@@](C)(C#N)CN1CC[C@H](C)C1	251731090	344869262	/nfs/dbraw/zinc/86/92/62/344869262.db2.gz	QNNFCLTUSAJWTH-UWVGGRQHSA-N	0	0	181.283	0.830	10	30		ACEERN
C#C[C@@]1(O)C[C@H](C)O[C@H](C)C1	251743629	344869841	/nfs/dbraw/zinc/86/98/41/344869841.db2.gz	CXGAIKDGGICHPN-BRPSZJMVSA-N	0	0	154.209	0.938	10	30		ACEERN
C[C@@H]1CN(C[C@H]2CO2)CCO1	251938847	344881346	/nfs/dbraw/zinc/88/13/46/344881346.db2.gz	ZKRZHCYVIMIJKQ-SFYZADRCSA-N	0	0	157.213	0.106	10	30		ACEERN
COC(=O)[C@@H]1CN([C@@H](C)C#N)C[C@H]1C	251753190	344870522	/nfs/dbraw/zinc/87/05/22/344870522.db2.gz	LKKMQOHBFDDLEP-HRDYMLBCSA-N	0	0	196.250	0.639	10	30		ACEERN
COC(=O)[C@@H]1CN([C@H](C)C#N)C[C@H]1C	251753192	344870538	/nfs/dbraw/zinc/87/05/38/344870538.db2.gz	LKKMQOHBFDDLEP-IWSPIJDZSA-N	0	0	196.250	0.639	10	30		ACEERN
COC(=O)[C@@H]1CN([C@H](C)C#N)C[C@@H]1C	251753186	344870594	/nfs/dbraw/zinc/87/05/94/344870594.db2.gz	LKKMQOHBFDDLEP-DJLDLDEBSA-N	0	0	196.250	0.639	10	30		ACEERN
CN[C@@H](C#N)CN1CC[C@H](C)C1	251761705	344871424	/nfs/dbraw/zinc/87/14/24/344871424.db2.gz	UFUNNFCGCRJBDF-IUCAKERBSA-N	0	0	167.256	0.440	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1C[C@H]1C	252173375	344889389	/nfs/dbraw/zinc/88/93/89/344889389.db2.gz	RNZREUXDUNHLRG-FSDSQADBSA-N	0	0	152.197	0.671	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCO[C@H](C)C1	251777658	344872928	/nfs/dbraw/zinc/87/29/28/344872928.db2.gz	MSSKPEQLPMKJHG-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCOC[C@H]1C	251798131	344873889	/nfs/dbraw/zinc/87/38/89/344873889.db2.gz	NUFPPOBLEVYDGL-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@@H]1CCO[C@H]1C(=O)N(C)[C@H](C)C#N	251807185	344874874	/nfs/dbraw/zinc/87/48/74/344874874.db2.gz	YLVSSBGFEBRNNB-IWSPIJDZSA-N	0	0	196.250	0.782	10	30		ACEERN
CC[C@H]1C(=O)NCCN1[C@H](C)C#N	251819263	344875292	/nfs/dbraw/zinc/87/52/92/344875292.db2.gz	ZMELZNRAIJCCMK-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)CN1C[C@H](CO)OC[C@@H]1C	251837219	344875744	/nfs/dbraw/zinc/87/57/44/344875744.db2.gz	QBVFQRHXYTZHTJ-KXUCPTDWSA-N	0	0	198.266	0.228	10	30		ACEERN
C[C@H](C#N)CN1C[C@@H](CO)OC[C@H]1C	251837216	344876004	/nfs/dbraw/zinc/87/60/04/344876004.db2.gz	QBVFQRHXYTZHTJ-BBBLOLIVSA-N	0	0	198.266	0.228	10	30		ACEERN
C[C@H](C#N)CN1C[C@H](CO)OC[C@H]1C	251837222	344876037	/nfs/dbraw/zinc/87/60/37/344876037.db2.gz	QBVFQRHXYTZHTJ-OPRDCNLKSA-N	0	0	198.266	0.228	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H]1CC[C@H](C)O1	251849086	344876359	/nfs/dbraw/zinc/87/63/59/344876359.db2.gz	OVFSRJWAEBWSEC-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1CC[C@H](C)O1	251849087	344876487	/nfs/dbraw/zinc/87/64/87/344876487.db2.gz	OVFSRJWAEBWSEC-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)N1C[C@@H](C(N)=O)CC[C@H]1C	251858628	344877320	/nfs/dbraw/zinc/87/73/20/344877320.db2.gz	PQQTXKSXFVAWAE-HLTSFMKQSA-N	0	0	195.266	0.484	10	30		ACEERN
C[C@H](C#N)N1C[C@H](C(N)=O)CC[C@H]1C	251858629	344877358	/nfs/dbraw/zinc/87/73/58/344877358.db2.gz	PQQTXKSXFVAWAE-IWSPIJDZSA-N	0	0	195.266	0.484	10	30		ACEERN
CN[C@@H](C#N)CN1CCCO[C@H](C)C1	251909422	344879955	/nfs/dbraw/zinc/87/99/55/344879955.db2.gz	XBBFJWIVTSUKTQ-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C[C@H](CC#N)N1C[C@@H](CO)OC[C@H]1C	251924563	344880519	/nfs/dbraw/zinc/88/05/19/344880519.db2.gz	YGLOFVBTZOXWTI-BBBLOLIVSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H](CC#N)N1C[C@H](CO)OC[C@H]1C	251925170	344880554	/nfs/dbraw/zinc/88/05/54/344880554.db2.gz	YGLOFVBTZOXWTI-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H]1CO[C@@H](CO)CN1[C@H](C)CC#N	251925166	344880854	/nfs/dbraw/zinc/88/08/54/344880854.db2.gz	YGLOFVBTZOXWTI-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H]1CN(C[C@H]2CO2)CCO1	251938849	344881496	/nfs/dbraw/zinc/88/14/96/344881496.db2.gz	ZKRZHCYVIMIJKQ-YUMQZZPRSA-N	0	0	157.213	0.106	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)N[C@H](C)CC#N)O1	251989674	344882722	/nfs/dbraw/zinc/88/27/22/344882722.db2.gz	ZFYBWHHEDGTYEV-VGMNWLOBSA-N	0	0	196.250	0.972	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)N[C@H](C)CC#N)O1	251989672	344882811	/nfs/dbraw/zinc/88/28/11/344882811.db2.gz	ZFYBWHHEDGTYEV-HRDYMLBCSA-N	0	0	196.250	0.972	10	30		ACEERN
CN[C@@](C)(C#N)CN1CCC[C@H]1C	252088181	344883901	/nfs/dbraw/zinc/88/39/01/344883901.db2.gz	DDNAHPHFEUIHFH-ZJUUUORDSA-N	0	0	181.283	0.972	10	30		ACEERN
C#CC[C@H](C(=O)[O-])[N@H+]1CCC[C@H]1C	252120600	344886722	/nfs/dbraw/zinc/88/67/22/344886722.db2.gz	JGYMVTKIVWUHNH-RKDXNWHRSA-N	0	0	181.235	0.947	10	30		ACEERN
C[C@H]1[C@H](C)CCCN1C[C@@H](N)C#N	252157439	344888915	/nfs/dbraw/zinc/88/89/15/344888915.db2.gz	NNAULWYBZBNWGX-UTLUCORTSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@H]1[C@H](C)CCCN1C[C@H](N)C#N	252157437	344888931	/nfs/dbraw/zinc/88/89/31/344888931.db2.gz	NNAULWYBZBNWGX-KXUCPTDWSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@H](C#N)N[C@@H]1C[C@H]1C	252172986	344889474	/nfs/dbraw/zinc/88/94/74/344889474.db2.gz	RMZIXDINWZVGOE-FSDSQADBSA-N	0	0	124.187	0.896	10	30		ACEERN
C[C@H](C#N)N[C@H]1C[C@H]1C	252172987	344889562	/nfs/dbraw/zinc/88/95/62/344889562.db2.gz	RMZIXDINWZVGOE-QYNIQEEDSA-N	0	0	124.187	0.896	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1C[C@H]1C	252173376	344889740	/nfs/dbraw/zinc/88/97/40/344889740.db2.gz	RNZREUXDUNHLRG-QYNIQEEDSA-N	0	0	152.197	0.671	10	30		ACEERN
CN[C@@H](C#N)CN1CCC[C@H]1C	252195604	344891191	/nfs/dbraw/zinc/89/11/91/344891191.db2.gz	SIENKJPMTZJJTG-BDAKNGLRSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@H]1C[C@](C#N)(NCCO)C[C@@H](C)O1	252202297	344891375	/nfs/dbraw/zinc/89/13/75/344891375.db2.gz	WMSWPUJRJOKZSX-ILWJIGKKSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]2O[C@H]12	252204533	344891423	/nfs/dbraw/zinc/89/14/23/344891423.db2.gz	WXNUBYYKKXVFHT-JRTVQGFMSA-N	0	0	128.171	0.951	10	30		ACEERN
C[C@H]1C[C@](N)(C#N)C[C@@H](C)O1	252204138	344891454	/nfs/dbraw/zinc/89/14/54/344891454.db2.gz	WWCPZKLPHCMOSM-JIGDXULJSA-N	0	0	154.213	0.795	10	30		ACEERN
C[C@H]1C[C@H](C)CCN1C[C@H](N)C#N	252214283	344892608	/nfs/dbraw/zinc/89/26/08/344892608.db2.gz	XFVKWAGIHQBBSB-KXUCPTDWSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@@H]1CCN(C[C@@H](N)C#N)[C@H](C)C1	252214282	344892780	/nfs/dbraw/zinc/89/27/80/344892780.db2.gz	XFVKWAGIHQBBSB-BBBLOLIVSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1C[C@H]1C	252373702	344894571	/nfs/dbraw/zinc/89/45/71/344894571.db2.gz	UVBCVZWRKUHQMH-FSDSQADBSA-N	0	0	152.197	0.671	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1C[C@H]1C	252373703	344894581	/nfs/dbraw/zinc/89/45/81/344894581.db2.gz	UVBCVZWRKUHQMH-QYNIQEEDSA-N	0	0	152.197	0.671	10	30		ACEERN
CN(CCO)[C@H]1CCC[C@H]1C#N	252418934	344894813	/nfs/dbraw/zinc/89/48/13/344894813.db2.gz	XHWAWOBJZHXELY-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
CN(CCO)[C@@H]1CCC[C@H]1C#N	252418933	344894934	/nfs/dbraw/zinc/89/49/34/344894934.db2.gz	XHWAWOBJZHXELY-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](CC#N)N1CCNC(=O)[C@H]1C	252417639	344894939	/nfs/dbraw/zinc/89/49/39/344894939.db2.gz	SMISOIDXTQROIF-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CNC(=O)CN(C)[C@H]1CCC[C@H]1C#N	252432715	344895722	/nfs/dbraw/zinc/89/57/22/344895722.db2.gz	ACNYERFIROWGTJ-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
CN(CC(N)=O)[C@@H]1CCCC[C@H]1C#N	252435064	344895964	/nfs/dbraw/zinc/89/59/64/344895964.db2.gz	HUAIYXKFJFOYHZ-DTWKUNHWSA-N	0	0	195.266	0.486	10	30		ACEERN
CNC(=O)CN(C)[C@@H]1CCC[C@H]1C#N	252432714	344895971	/nfs/dbraw/zinc/89/59/71/344895971.db2.gz	ACNYERFIROWGTJ-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CN(CC(N)=O)[C@H]1CCC[C@H]1C#N	252436288	344896222	/nfs/dbraw/zinc/89/62/22/344896222.db2.gz	ODLZPMOXRUYKEP-YUMQZZPRSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@H](CC#N)N1CCC[C@H]1C(N)=O	252439420	344896569	/nfs/dbraw/zinc/89/65/69/344896569.db2.gz	OJLCRVUAELXUEF-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
CN(CCC#N)[C@H]1CCC[C@H]1O	252439524	344896755	/nfs/dbraw/zinc/89/67/55/344896755.db2.gz	PRKUVTOETPUATD-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
CN(CC(N)=O)[C@@H]1CCC[C@H]1C#N	252436287	344896769	/nfs/dbraw/zinc/89/67/69/344896769.db2.gz	ODLZPMOXRUYKEP-JGVFFNPUSA-N	0	0	181.239	0.096	10	30		ACEERN
NC(=S)NN=Cc1ccc[nH]1	252447009	344896941	/nfs/dbraw/zinc/89/69/41/344896941.db2.gz	DYBBJPJQYIJFJO-UHFFFAOYSA-N	0	0	168.225	0.182	10	30		ACEERN
CCN(CC#N)[C@H]1CCC[C@H]1O	252440737	344896945	/nfs/dbraw/zinc/89/69/45/344896945.db2.gz	NECHKAIWWCMAST-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
COCC(C)=NO	252440544	344896997	/nfs/dbraw/zinc/89/69/97/344896997.db2.gz	UGFAVLZNXICNCF-UHFFFAOYSA-N	0	0	103.121	0.483	10	30		ACEERN
C[C@H]1COCCN1C[C@H]1CO1	252447032	344897046	/nfs/dbraw/zinc/89/70/46/344897046.db2.gz	FGEWBAMJXWVXOB-YUMQZZPRSA-N	0	0	157.213	0.106	10	30		ACEERN
C[C@@H]1COCCN1C[C@H]1CO1	252447031	344897066	/nfs/dbraw/zinc/89/70/66/344897066.db2.gz	FGEWBAMJXWVXOB-SFYZADRCSA-N	0	0	157.213	0.106	10	30		ACEERN
CCN(CC#N)[C@@H]1CCC[C@H]1O	252440738	344897110	/nfs/dbraw/zinc/89/71/10/344897110.db2.gz	NECHKAIWWCMAST-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
CC(=NNC(N)=S)C(C)C	252447117	344897141	/nfs/dbraw/zinc/89/71/41/344897141.db2.gz	GFGYRYCEWGWUKZ-UHFFFAOYSA-N	0	0	159.258	0.852	10	30		ACEERN
NC(=S)NN=C1CCSC1	252447822	344897162	/nfs/dbraw/zinc/89/71/62/344897162.db2.gz	PKGCABKNNSJNQL-UHFFFAOYSA-N	0	0	175.282	0.313	10	30		ACEERN
CC(=NNC(N)=S)C1CC1	252446872	344897207	/nfs/dbraw/zinc/89/72/07/344897207.db2.gz	CGCYDLQLZVUEFN-UHFFFAOYSA-N	0	0	157.242	0.606	10	30		ACEERN
CCCC(C)=NNC(N)=S	252446774	344897237	/nfs/dbraw/zinc/89/72/37/344897237.db2.gz	ATFQXYQKXBTCBO-UHFFFAOYSA-N	0	0	159.258	0.996	10	30		ACEERN
Cc1noc(C)c1C=NNC(N)=S	252448541	344897381	/nfs/dbraw/zinc/89/73/81/344897381.db2.gz	XUNYPPNPPASGOU-UHFFFAOYSA-N	0	0	198.251	0.459	10	30		ACEERN
C[C@@H]1CN(C[C@H]2CO2)[C@H](C)CO1	252448621	344897433	/nfs/dbraw/zinc/89/74/33/344897433.db2.gz	YSRUIFVMPLUFPD-HLTSFMKQSA-N	0	0	171.240	0.494	10	30		ACEERN
CC(=NNC(N)=S)c1ccco1	252447900	344897669	/nfs/dbraw/zinc/89/76/69/344897669.db2.gz	QCMMURWGNVGNAK-UHFFFAOYSA-N	0	0	183.236	0.837	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1C[C@H]1CO1	252448622	344897738	/nfs/dbraw/zinc/89/77/38/344897738.db2.gz	YSRUIFVMPLUFPD-YIZRAAEISA-N	0	0	171.240	0.494	10	30		ACEERN
Cc1ccc(C=NNC(N)=S)o1	252448074	344897750	/nfs/dbraw/zinc/89/77/50/344897750.db2.gz	RQJRLTWHBACGOZ-UHFFFAOYSA-N	0	0	183.236	0.755	10	30		ACEERN
O=C([O-])CON=C1C[NH+]2CCC1CC2	252459806	344897990	/nfs/dbraw/zinc/89/79/90/344897990.db2.gz	WOWQBSLWIBJBNN-UHFFFAOYSA-N	0	0	198.222	0.169	10	30		ACEERN
C(#Cc1ccccc1)C=Nn1cnnn1	252460543	344898122	/nfs/dbraw/zinc/89/81/22/344898122.db2.gz	GEKICDPZBAUKIB-UHFFFAOYSA-N	0	0	197.201	0.559	10	30		ACEERN
CC(=NO)C(=O)NCc1cccnc1	252460416	344898126	/nfs/dbraw/zinc/89/81/26/344898126.db2.gz	FDKBXNODEUAORP-UHFFFAOYSA-N	0	0	193.206	0.548	10	30		ACEERN
CC(C)C=NNC(N)=S	252453392	344898133	/nfs/dbraw/zinc/89/81/33/344898133.db2.gz	ISGCVMPYARLSFM-UHFFFAOYSA-N	0	0	145.231	0.461	10	30		ACEERN
CC(=NO)c1cn(C)nc1C	252453945	344898220	/nfs/dbraw/zinc/89/82/20/344898220.db2.gz	ZVYUOMFPHSNNGK-UHFFFAOYSA-N	0	0	153.185	0.927	10	30		ACEERN
N#C[C@@H]1CCCN1[C@H]1CCOC1=O	252465525	344898539	/nfs/dbraw/zinc/89/85/39/344898539.db2.gz	KLGIATODUSUQDC-YUMQZZPRSA-N	0	0	180.207	0.290	10	30		ACEERN
ON=C[C@@H]1CCOC1	252470055	344898949	/nfs/dbraw/zinc/89/89/49/344898949.db2.gz	UYVDJDYHRFRZNM-YFKPBYRVSA-N	0	0	115.132	0.483	10	30		ACEERN
ON=C[C@H]1CCOC1	252470054	344899058	/nfs/dbraw/zinc/89/90/58/344899058.db2.gz	UYVDJDYHRFRZNM-RXMQYKEDSA-N	0	0	115.132	0.483	10	30		ACEERN
COC(=O)[C@H](O)[C@]1(C#N)CC[C@H](C)C1	252539569	344900556	/nfs/dbraw/zinc/90/05/56/344900556.db2.gz	BRFJEFVZLRHNFL-OYNCUSHFSA-N	0	0	197.234	0.850	10	30		ACEERN
CCn1cncc1C=NO	252511941	344900604	/nfs/dbraw/zinc/90/06/04/344900604.db2.gz	RRNKFYPVLJCBAM-UHFFFAOYSA-N	0	0	139.158	0.711	10	30		ACEERN
CC[C@H](C)CN1CCNC[C@H]1C#N	252537903	344900635	/nfs/dbraw/zinc/90/06/35/344900635.db2.gz	AFTOUFCXAJQCMZ-VHSXEESVSA-N	0	0	181.283	0.830	10	30		ACEERN
CCn1ccc(C=NNC(N)=S)c1	252520436	344900689	/nfs/dbraw/zinc/90/06/89/344900689.db2.gz	PRODSZSNBMEFKU-UHFFFAOYSA-N	0	0	196.279	0.675	10	30		ACEERN
CC[C@@H](C)CN1CCNC[C@H]1C#N	252537902	344900729	/nfs/dbraw/zinc/90/07/29/344900729.db2.gz	AFTOUFCXAJQCMZ-NXEZZACHSA-N	0	0	181.283	0.830	10	30		ACEERN
CCC(C)=NNC(N)=S	252505798	344900715	/nfs/dbraw/zinc/90/07/15/344900715.db2.gz	NCQXVINEPVAIDB-UHFFFAOYSA-N	0	0	145.231	0.606	10	30		ACEERN
COC(=O)[C@H](O)[C@@]1(C#N)CC[C@H](C)C1	252539568	344900750	/nfs/dbraw/zinc/90/07/50/344900750.db2.gz	BRFJEFVZLRHNFL-NRPADANISA-N	0	0	197.234	0.850	10	30		ACEERN
CCn1cccc1C=NNC(N)=S	252520435	344900753	/nfs/dbraw/zinc/90/07/53/344900753.db2.gz	PPXAINLXSLRVSI-UHFFFAOYSA-N	0	0	196.279	0.675	10	30		ACEERN
NC(=S)NN=Cc1cc[nH]c1	252520198	344900819	/nfs/dbraw/zinc/90/08/19/344900819.db2.gz	HMXNZTLBPUXCTJ-UHFFFAOYSA-N	0	0	168.225	0.182	10	30		ACEERN
C[C@@H](CC#N)N1CCNC[C@H]1C#N	252545391	344901002	/nfs/dbraw/zinc/90/10/02/344901002.db2.gz	JGWDVGMKQWDFGL-DTWKUNHWSA-N	0	0	178.239	0.086	10	30		ACEERN
CC[C@@H](C#N)N1CCNC[C@H]1C#N	252543695	344901029	/nfs/dbraw/zinc/90/10/29/344901029.db2.gz	HJIBNNCTLPUQHA-DTWKUNHWSA-N	0	0	178.239	0.086	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@H]1CCOC1	252542103	344901195	/nfs/dbraw/zinc/90/11/95/344901195.db2.gz	FOKIRHCGCQJJLS-CSMHCCOUSA-N	0	0	155.197	0.543	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@H]1CCOC1	252542104	344901230	/nfs/dbraw/zinc/90/12/30/344901230.db2.gz	FOKIRHCGCQJJLS-GJMOJQLCSA-N	0	0	155.197	0.543	10	30		ACEERN
C[C@H](CC#N)N1CCNC[C@H]1C#N	252545392	344901382	/nfs/dbraw/zinc/90/13/82/344901382.db2.gz	JGWDVGMKQWDFGL-RKDXNWHRSA-N	0	0	178.239	0.086	10	30		ACEERN
CC[C@H](C#N)N1CCNC[C@H]1C#N	252543696	344901448	/nfs/dbraw/zinc/90/14/48/344901448.db2.gz	HJIBNNCTLPUQHA-RKDXNWHRSA-N	0	0	178.239	0.086	10	30		ACEERN
C[C@H](C#N)[C@@H](O)[C@H]1CCCOC1	252555694	344901641	/nfs/dbraw/zinc/90/16/41/344901641.db2.gz	SNGGTBWKOAXGMM-HRDYMLBCSA-N	0	0	169.224	0.934	10	30		ACEERN
CC[C@@H](C)N1CCNC[C@H]1C#N	252556615	344901712	/nfs/dbraw/zinc/90/17/12/344901712.db2.gz	SWYUJRRIQBYOQS-RKDXNWHRSA-N	0	0	167.256	0.582	10	30		ACEERN
C=C[C@@H](C)N1CCNC[C@H]1C#N	252553159	344901804	/nfs/dbraw/zinc/90/18/04/344901804.db2.gz	QUTIOPJORAQEBQ-RKDXNWHRSA-N	0	0	165.240	0.358	10	30		ACEERN
C[C@H](C#N)[C@H](O)[C@H]1CCCOC1	252555695	344901825	/nfs/dbraw/zinc/90/18/25/344901825.db2.gz	SNGGTBWKOAXGMM-VGMNWLOBSA-N	0	0	169.224	0.934	10	30		ACEERN
CC[C@H](C)N1CCNC[C@H]1C#N	252556614	344902055	/nfs/dbraw/zinc/90/20/55/344902055.db2.gz	SWYUJRRIQBYOQS-DTWKUNHWSA-N	0	0	167.256	0.582	10	30		ACEERN
C=C[C@H](C)N1CCNC[C@H]1C#N	252553158	344902073	/nfs/dbraw/zinc/90/20/73/344902073.db2.gz	QUTIOPJORAQEBQ-DTWKUNHWSA-N	0	0	165.240	0.358	10	30		ACEERN
CC[C@H](CC#N)N1CCNC[C@H]1C#N	252562739	344902165	/nfs/dbraw/zinc/90/21/65/344902165.db2.gz	WYLRMVLYSZJTGR-NXEZZACHSA-N	0	0	192.266	0.476	10	30		ACEERN
CC[C@@H](CC#N)N1CCNC[C@H]1C#N	252562740	344902298	/nfs/dbraw/zinc/90/22/98/344902298.db2.gz	WYLRMVLYSZJTGR-VHSXEESVSA-N	0	0	192.266	0.476	10	30		ACEERN
CC(C=NO)=NN=C(C)C=NO	252581837	344903134	/nfs/dbraw/zinc/90/31/34/344903134.db2.gz	NYVNCKYWGBTIGE-UHFFFAOYSA-N	0	0	170.172	0.743	10	30		ACEERN
CC(=NO)c1cnn(C)c1C	252586464	344903707	/nfs/dbraw/zinc/90/37/07/344903707.db2.gz	QESYGHRTVFHGAW-UHFFFAOYSA-N	0	0	153.185	0.927	10	30		ACEERN
NC(=O)CNc1ccccc1C=NO	252595041	344904117	/nfs/dbraw/zinc/90/41/17/344904117.db2.gz	BXSCQWDUYAYSCQ-UHFFFAOYSA-N	0	0	193.206	0.392	10	30		ACEERN
N[NH+]=C(C(=O)[O-])c1ccccc1N	252608635	344904605	/nfs/dbraw/zinc/90/46/05/344904605.db2.gz	HMAMLTVRTZWGEQ-UHFFFAOYSA-N	0	0	179.179	0.016	10	30		ACEERN
Nn1cnnc1N=NCc1ccco1	252617200	344905270	/nfs/dbraw/zinc/90/52/70/344905270.db2.gz	KOGMMUVASPFHGQ-UHFFFAOYSA-N	0	0	192.182	0.031	10	30		ACEERN
CN(C)N=Cc1ccc(O)cc1O	252622615	344905403	/nfs/dbraw/zinc/90/54/03/344905403.db2.gz	NZEWGQRRXGJJCS-UHFFFAOYSA-N	0	0	180.207	0.993	10	30		ACEERN
C[C@@H]1CN(C[C@@H](N)C#N)C[C@H]1C	252638659	344905933	/nfs/dbraw/zinc/90/59/33/344905933.db2.gz	IZBNYSDXNUOINQ-HLTSFMKQSA-N	0	0	167.256	0.425	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H]1CN(C)CCO1	252650526	344906165	/nfs/dbraw/zinc/90/61/65/344906165.db2.gz	YYNQKKIOMYGZKA-NXEZZACHSA-N	0	0	197.282	0.161	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@H]1CN(C)CCO1	252650527	344906237	/nfs/dbraw/zinc/90/62/37/344906237.db2.gz	YYNQKKIOMYGZKA-VHSXEESVSA-N	0	0	197.282	0.161	10	30		ACEERN
C[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C#N	252660457	344906458	/nfs/dbraw/zinc/90/64/58/344906458.db2.gz	YIZLZWLTDWBQAO-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1CCCC1=NNC(N)=S	252664579	344906469	/nfs/dbraw/zinc/90/64/69/344906469.db2.gz	CJVSUKFHZGOUIW-RXMQYKEDSA-N	0	0	171.269	0.996	10	30		ACEERN
C[C@H]1CCCC1=NNC(N)=S	252664580	344906478	/nfs/dbraw/zinc/90/64/78/344906478.db2.gz	CJVSUKFHZGOUIW-YFKPBYRVSA-N	0	0	171.269	0.996	10	30		ACEERN
CC[C@@H](C)C=NNC(N)=S	252664610	344906559	/nfs/dbraw/zinc/90/65/59/344906559.db2.gz	DVJQXFGHSGSYBF-RXMQYKEDSA-N	0	0	159.258	0.852	10	30		ACEERN
CS(=O)(=O)[C@H]1CCCC1=NO	252661251	344906659	/nfs/dbraw/zinc/90/66/59/344906659.db2.gz	WCUBXAOQQYEXKS-LURJTMIESA-N	0	0	177.225	0.414	10	30		ACEERN
C[C@@H]1OCC[C@H]1C(=O)N[C@H](C)C#N	252660458	344906667	/nfs/dbraw/zinc/90/66/67/344906667.db2.gz	YIZLZWLTDWBQAO-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
CS(=O)(=O)[C@@H]1CCCC1=NO	252661253	344906671	/nfs/dbraw/zinc/90/66/71/344906671.db2.gz	WCUBXAOQQYEXKS-ZCFIWIBFSA-N	0	0	177.225	0.414	10	30		ACEERN
C[C@@H]1CC(=NNC(N)=S)CS1	252659230	344906718	/nfs/dbraw/zinc/90/67/18/344906718.db2.gz	XKEFLLQQPSHIFR-SCSAIBSYSA-N	0	0	189.309	0.701	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)CS1	252659229	344906762	/nfs/dbraw/zinc/90/67/62/344906762.db2.gz	XKEFLLQQPSHIFR-BYPYZUCNSA-N	0	0	189.309	0.701	10	30		ACEERN
NC(=S)NN=C[C@H]1CCCOC1	252664762	344907105	/nfs/dbraw/zinc/90/71/05/344907105.db2.gz	LRSPCZNMXFMMSF-ZCFIWIBFSA-N	0	0	187.268	0.232	10	30		ACEERN
NC(=S)NN=CC1CC1	252664971	344907107	/nfs/dbraw/zinc/90/71/07/344907107.db2.gz	WUNHLNDEFKFOMK-UHFFFAOYSA-N	0	0	143.215	0.215	10	30		ACEERN
NC(=S)NN=C1CCCOCC1	252664995	344907120	/nfs/dbraw/zinc/90/71/20/344907120.db2.gz	XUFMFAUPWGMHFS-UHFFFAOYSA-N	0	0	187.268	0.376	10	30		ACEERN
C[C@H]1CCC(=NNC(N)=S)C1	252664984	344907123	/nfs/dbraw/zinc/90/71/23/344907123.db2.gz	XONTWAUKHIVGCI-YFKPBYRVSA-N	0	0	171.269	0.996	10	30		ACEERN
CCC(=NNC(N)=S)C1CC1	252664948	344907147	/nfs/dbraw/zinc/90/71/47/344907147.db2.gz	VVPVJKNDCRQRKS-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
NC(=S)NN=C[C@@H]1CCCOC1	252664761	344907167	/nfs/dbraw/zinc/90/71/67/344907167.db2.gz	LRSPCZNMXFMMSF-LURJTMIESA-N	0	0	187.268	0.232	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)CCO1	252664706	344907243	/nfs/dbraw/zinc/90/72/43/344907243.db2.gz	JAKFAMXPIOLEJC-YFKPBYRVSA-N	0	0	187.268	0.375	10	30		ACEERN
C[C@@H]1CCC(=NNC(N)=S)C1	252664983	344907259	/nfs/dbraw/zinc/90/72/59/344907259.db2.gz	XONTWAUKHIVGCI-RXMQYKEDSA-N	0	0	171.269	0.996	10	30		ACEERN
CC(C)(C)C=NNC(N)=S	252664658	344907347	/nfs/dbraw/zinc/90/73/47/344907347.db2.gz	HDLDEQVHAMTJQS-UHFFFAOYSA-N	0	0	159.258	0.852	10	30		ACEERN
C[C@@H]1CC(=NNC(N)=S)CCO1	252664705	344907284	/nfs/dbraw/zinc/90/72/84/344907284.db2.gz	JAKFAMXPIOLEJC-RXMQYKEDSA-N	0	0	187.268	0.375	10	30		ACEERN
NC(=S)NN=C1CCCSC1	252664796	344907286	/nfs/dbraw/zinc/90/72/86/344907286.db2.gz	OJKQFTLNOHOKSP-UHFFFAOYSA-N	0	0	189.309	0.703	10	30		ACEERN
NC(=S)NN=CC1CCCC1	252664704	344907289	/nfs/dbraw/zinc/90/72/89/344907289.db2.gz	IZLUMBJJAIUBJS-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
CC[C@H](C)C=NNC(N)=S	252664611	344907344	/nfs/dbraw/zinc/90/73/44/344907344.db2.gz	DVJQXFGHSGSYBF-YFKPBYRVSA-N	0	0	159.258	0.852	10	30		ACEERN
NC(=S)NN=C1CCN(C2CC2)C1	252664961	344907387	/nfs/dbraw/zinc/90/73/87/344907387.db2.gz	WHRJYTVRBUOFQY-UHFFFAOYSA-N	0	0	198.295	0.044	10	30		ACEERN
CSC(=NC#N)N1CCOCC1	252674621	344907663	/nfs/dbraw/zinc/90/76/63/344907663.db2.gz	STUDYASYNMISQR-UHFFFAOYSA-N	0	0	185.252	0.519	10	30		ACEERN
N#C[C@H](N)CN1C[C@@H]2CCC[C@H]2C1	252700725	344909064	/nfs/dbraw/zinc/90/90/64/344909064.db2.gz	AZUPIQNNICWKCR-GUBZILKMSA-N	0	0	179.267	0.569	10	30		ACEERN
C[C@H]1CC[C@H](C=NNC(N)=S)O1	252727277	344910534	/nfs/dbraw/zinc/91/05/34/344910534.db2.gz	VJZFUZHLGIIFGZ-NTSWFWBYSA-N	0	0	187.268	0.373	10	30		ACEERN
C[C@@H]1CC[C@@H](C=NNC(N)=S)O1	252727279	344910536	/nfs/dbraw/zinc/91/05/36/344910536.db2.gz	VJZFUZHLGIIFGZ-RITPCOANSA-N	0	0	187.268	0.373	10	30		ACEERN
C[C@@H]1CC[C@H](C=NNC(N)=S)O1	252727278	344910580	/nfs/dbraw/zinc/91/05/80/344910580.db2.gz	VJZFUZHLGIIFGZ-PHDIDXHHSA-N	0	0	187.268	0.373	10	30		ACEERN
C[C@H]1CC[C@@H](C=NNC(N)=S)O1	252727280	344910850	/nfs/dbraw/zinc/91/08/50/344910850.db2.gz	VJZFUZHLGIIFGZ-WDSKDSINSA-N	0	0	187.268	0.373	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N[C@H](C)C#N	252739264	344911094	/nfs/dbraw/zinc/91/10/94/344911094.db2.gz	FRGIHDDJAPSYGU-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1OCC[C@H]1N[C@H](C)C#N	252739265	344911337	/nfs/dbraw/zinc/91/13/37/344911337.db2.gz	FRGIHDDJAPSYGU-GJMOJQLCSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1OCC[C@@H]1NC(=O)[C@H](C)C#N	252753167	344912436	/nfs/dbraw/zinc/91/24/36/344912436.db2.gz	YHHHFTGUZRTRLC-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1OCC[C@@]1(O)[C@H](C)C#N	252750655	344912684	/nfs/dbraw/zinc/91/26/84/344912684.db2.gz	WBEVFOLOBCJSQF-GJMOJQLCSA-N	0	0	155.197	0.686	10	30		ACEERN
C[C@@H]1OCC[C@H]1NC(=O)[C@H](C)C#N	252753168	344912690	/nfs/dbraw/zinc/91/26/90/344912690.db2.gz	YHHHFTGUZRTRLC-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1OCC[C@]1(O)[C@H](C)C#N	252750653	344912791	/nfs/dbraw/zinc/91/27/91/344912791.db2.gz	WBEVFOLOBCJSQF-CSMHCCOUSA-N	0	0	155.197	0.686	10	30		ACEERN
C[C@H](O)[C@H]1CCN([C@H](C)C#N)C1	252779630	344913861	/nfs/dbraw/zinc/91/38/61/344913861.db2.gz	SDBZFOMWHSSTPP-VGMNWLOBSA-N	0	0	168.240	0.601	10	30		ACEERN
C[C@H](C#N)N1C(=O)[C@@H]2CCC[C@H]2C1=O	252790631	344913972	/nfs/dbraw/zinc/91/39/72/344913972.db2.gz	SPTFLFUTNFILKZ-BWZBUEFSSA-N	0	0	192.218	0.684	10	30		ACEERN
CC[C@H](C#N)N1CC[C@@H]([C@H](C)O)C1	252778766	344913985	/nfs/dbraw/zinc/91/39/85/344913985.db2.gz	RGCLHSNSBHMGFU-IVZWLZJFSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H]1C[C@H](OC[C@@H](N)C#N)C[C@@H](C)O1	252784197	344914029	/nfs/dbraw/zinc/91/40/29/344914029.db2.gz	OIEDCSVOVYNLTQ-JXUBOQSCSA-N	0	0	198.266	0.810	10	30		ACEERN
C[C@H]1C[C@H](OC[C@H](N)C#N)C[C@@H](C)O1	252784198	344914115	/nfs/dbraw/zinc/91/41/15/344914115.db2.gz	OIEDCSVOVYNLTQ-UTINFBMNSA-N	0	0	198.266	0.810	10	30		ACEERN
CC[C@H](C#N)N1CC[C@H]([C@H](C)O)C1	252778767	344914286	/nfs/dbraw/zinc/91/42/86/344914286.db2.gz	RGCLHSNSBHMGFU-LPEHRKFASA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](O)[C@@H]1CCN([C@H](C)C#N)C1	252779628	344914301	/nfs/dbraw/zinc/91/43/01/344914301.db2.gz	SDBZFOMWHSSTPP-HRDYMLBCSA-N	0	0	168.240	0.601	10	30		ACEERN
CC(=O)N[C@@H]1CCN([C@H](C)C#N)C1	252799818	344914648	/nfs/dbraw/zinc/91/46/48/344914648.db2.gz	UIHOHBLAKBSMPQ-VXNVDRBHSA-N	0	0	181.239	0.109	10	30		ACEERN
C=CCC(=O)N1C[C@@H]2CC[C@H](O)[C@H]2C1	252864136	344916435	/nfs/dbraw/zinc/91/64/35/344916435.db2.gz	LKFGEANBORNEGC-GUBZILKMSA-N	0	0	195.262	0.792	10	30		ACEERN
C=CCC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1	252864137	344916472	/nfs/dbraw/zinc/91/64/72/344916472.db2.gz	LKFGEANBORNEGC-LPEHRKFASA-N	0	0	195.262	0.792	10	30		ACEERN
C[C@H]1OCCC1=NO	252890564	344917757	/nfs/dbraw/zinc/91/77/57/344917757.db2.gz	HSZHOSLGNAZGRD-SCSAIBSYSA-N	0	0	115.132	0.625	10	30		ACEERN
NC(=S)NN=Cc1cscn1	252888847	344917940	/nfs/dbraw/zinc/91/79/40/344917940.db2.gz	BMTOTQRWSOXUBR-UHFFFAOYSA-N	0	0	186.265	0.310	10	30		ACEERN
CO[C@H](C)C(C)=NNC(N)=S	252931264	344919254	/nfs/dbraw/zinc/91/92/54/344919254.db2.gz	BEQYXCIYNLKBDS-RXMQYKEDSA-N	0	0	175.257	0.230	10	30		ACEERN
CO[C@@H](C)C(C)=NNC(N)=S	252931265	344919354	/nfs/dbraw/zinc/91/93/54/344919354.db2.gz	BEQYXCIYNLKBDS-YFKPBYRVSA-N	0	0	175.257	0.230	10	30		ACEERN
C#C[C@@H](CC)N1CCNC[C@H]1C#N	252940521	344920456	/nfs/dbraw/zinc/92/04/56/344920456.db2.gz	IRVAGYPSSXVJRT-VHSXEESVSA-N	0	0	177.251	0.196	10	30		ACEERN
C#C[C@H](CC)N1CCNC[C@H]1C#N	252940520	344920706	/nfs/dbraw/zinc/92/07/06/344920706.db2.gz	IRVAGYPSSXVJRT-NXEZZACHSA-N	0	0	177.251	0.196	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H](C)[C@H](C)CO	252941536	344920741	/nfs/dbraw/zinc/92/07/41/344920741.db2.gz	JGLAFLRLGNLBDT-HRDYMLBCSA-N	0	0	198.266	0.669	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H](C)[C@H](C)CO	252941537	344920773	/nfs/dbraw/zinc/92/07/73/344920773.db2.gz	JGLAFLRLGNLBDT-IWSPIJDZSA-N	0	0	198.266	0.669	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H]2CCCC[C@H]21	252961907	344922278	/nfs/dbraw/zinc/92/22/78/344922278.db2.gz	MNURQFZQMRVMEJ-QCLAVDOMSA-N	0	0	164.252	0.888	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1[C@H]2CCCC[C@H]21	252961909	344922337	/nfs/dbraw/zinc/92/23/37/344922337.db2.gz	MNURQFZQMRVMEJ-RGOKHQFPSA-N	0	0	164.252	0.888	10	30		ACEERN
CC(=NNC(N)=S)[C@H]1CCOC1	252963269	344923125	/nfs/dbraw/zinc/92/31/25/344923125.db2.gz	WDGMDGLXVLVZJF-LURJTMIESA-N	0	0	187.268	0.232	10	30		ACEERN
CC(=NNC(N)=S)[C@@H]1CCOC1	252963271	344923244	/nfs/dbraw/zinc/92/32/44/344923244.db2.gz	WDGMDGLXVLVZJF-ZCFIWIBFSA-N	0	0	187.268	0.232	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1[C@H]2CCC[C@H]21	252971511	344923429	/nfs/dbraw/zinc/92/34/29/344923429.db2.gz	QXERAIHQLQGKAH-XAVMHZPKSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H]2CCC[C@H]21	252971509	344923469	/nfs/dbraw/zinc/92/34/69/344923469.db2.gz	QXERAIHQLQGKAH-UYXSQOIJSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H](C)O[C@H](C)[C@@H]1C	252977429	344923917	/nfs/dbraw/zinc/92/39/17/344923917.db2.gz	ZLARQQCQJREZIL-SVSWQMSJSA-N	0	0	182.267	0.511	10	30		ACEERN
C#C[C@H](NN)[C@@H]1[C@H](C)O[C@@H](C)[C@@H]1C	252977430	344923994	/nfs/dbraw/zinc/92/39/94/344923994.db2.gz	ZLARQQCQJREZIL-WYCDGMCDSA-N	0	0	182.267	0.511	10	30		ACEERN
C#C[C@@H](NN)[C@H]1C[C@@H]2C[C@@H]2C1	252977610	344923995	/nfs/dbraw/zinc/92/39/95/344923995.db2.gz	ZRUDSSTTWOCPMH-BZNPZCIMSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@@H]2C[C@@H]2C1	252977611	344924065	/nfs/dbraw/zinc/92/40/65/344924065.db2.gz	ZRUDSSTTWOCPMH-KZVJFYERSA-N	0	0	150.225	0.498	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CO[C@H](C)C1	252999702	344924166	/nfs/dbraw/zinc/92/41/66/344924166.db2.gz	ISKQBIWTIGALRT-HLTSFMKQSA-N	0	0	168.240	0.267	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1C[C@H]1C	252994658	344924239	/nfs/dbraw/zinc/92/42/39/344924239.db2.gz	FCWZEABITBSFTK-PRJMDXOYSA-N	0	0	138.214	0.498	10	30		ACEERN
C#CC[C@H](NN)[C@H]1C[C@H]1C	252994657	344924312	/nfs/dbraw/zinc/92/43/12/344924312.db2.gz	FCWZEABITBSFTK-CSMHCCOUSA-N	0	0	138.214	0.498	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CO[C@H](C)C1	252999703	344924391	/nfs/dbraw/zinc/92/43/91/344924391.db2.gz	ISKQBIWTIGALRT-VGMNWLOBSA-N	0	0	168.240	0.267	10	30		ACEERN
CC#CC[C@H](NN)[C@H]1C[C@H]1C	253020311	344924572	/nfs/dbraw/zinc/92/45/72/344924572.db2.gz	XHYSNKARAQRQJR-VGMNWLOBSA-N	0	0	152.241	0.888	10	30		ACEERN
CC#CC[C@H](NN)[C@@H]1C[C@H]1C	253020310	344924574	/nfs/dbraw/zinc/92/45/74/344924574.db2.gz	XHYSNKARAQRQJR-HLTSFMKQSA-N	0	0	152.241	0.888	10	30		ACEERN
CC(CC1CC1)=NNC(N)=S	253032835	344924622	/nfs/dbraw/zinc/92/46/22/344924622.db2.gz	UCGJHZGZRYYFLT-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
C[C@@H]1CN(C[C@@H](N)C#N)CC[C@H]1C	253083298	344926478	/nfs/dbraw/zinc/92/64/78/344926478.db2.gz	XVIKBOFWPSTXBS-BBBLOLIVSA-N	0	0	181.283	0.815	10	30		ACEERN
C[C@@H]1CN(C[C@H](N)C#N)CC[C@H]1C	253083299	344926858	/nfs/dbraw/zinc/92/68/58/344926858.db2.gz	XVIKBOFWPSTXBS-OPRDCNLKSA-N	0	0	181.283	0.815	10	30		ACEERN
C=CCC(=O)N[C@H]1CC[C@H](O)CC1	253123760	344927591	/nfs/dbraw/zinc/92/75/91/344927591.db2.gz	KDRYVQJIDTYDRK-KYZUINATSA-N	0	0	183.251	0.982	10	30		ACEERN
C[C@H](CO)CN1CCC[C@H]1C#N	253120180	344927650	/nfs/dbraw/zinc/92/76/50/344927650.db2.gz	LXNITTZNHIODMK-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H](CO)CN1CCC[C@H]1C#N	253120179	344927686	/nfs/dbraw/zinc/92/76/86/344927686.db2.gz	LXNITTZNHIODMK-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H](CO)CN1CCCC[C@H]1C#N	253121335	344927887	/nfs/dbraw/zinc/92/78/87/344927887.db2.gz	MYGMTJUEGPXTQG-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H](CO)CN1CCCC[C@H]1C#N	253121333	344927930	/nfs/dbraw/zinc/92/79/30/344927930.db2.gz	MYGMTJUEGPXTQG-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
C#C[C@@H](C)N1CCC(=O)[C@H](C)C1	253166128	344929252	/nfs/dbraw/zinc/92/92/52/344929252.db2.gz	ZUURMBUOZZUDLM-RKDXNWHRSA-N	0	0	165.236	0.919	10	30		ACEERN
C[C@H](CO)C[N@H+](C)[C@H](C)CC#N	253180030	344929588	/nfs/dbraw/zinc/92/95/88/344929588.db2.gz	DFLCXCWEJLPLOU-DTWKUNHWSA-N	0	0	170.256	0.849	10	30		ACEERN
C[C@H](C#N)O[C@H](C)[C@@H](C)O	253179016	344929671	/nfs/dbraw/zinc/92/96/71/344929671.db2.gz	AMWGAHJYYOZRBS-FSDSQADBSA-N	0	0	143.186	0.684	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@H](C)C#N	253179018	344929735	/nfs/dbraw/zinc/92/97/35/344929735.db2.gz	AMWGAHJYYOZRBS-VQVTYTSYSA-N	0	0	143.186	0.684	10	30		ACEERN
C[C@H](O[C@H](C)C#N)[C@@H](C)O	253179017	344929747	/nfs/dbraw/zinc/92/97/47/344929747.db2.gz	AMWGAHJYYOZRBS-QYNIQEEDSA-N	0	0	143.186	0.684	10	30		ACEERN
C[C@H](O)[C@@H](C)O[C@H](C)C#N	253179015	344929756	/nfs/dbraw/zinc/92/97/56/344929756.db2.gz	AMWGAHJYYOZRBS-DSYKOEDSSA-N	0	0	143.186	0.684	10	30		ACEERN
CC(C)NC(=O)[C@@H](C)S	253189077	344930143	/nfs/dbraw/zinc/93/01/43/344930143.db2.gz	XVNHBFWUKYTCJY-RXMQYKEDSA-N	0	0	147.243	0.829	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)CC[C@H]1O	253204941	344931457	/nfs/dbraw/zinc/93/14/57/344931457.db2.gz	WBDHNBVBJYPHQH-LDYMZIIASA-N	0	0	195.262	0.936	10	30		ACEERN
CO[C@H](C)C(=O)N[C@@H]1CCC[C@H]1C#N	253203725	344931494	/nfs/dbraw/zinc/93/14/94/344931494.db2.gz	ZULOARFXDKTFLT-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1C[C@@H]2C(=O)N(CC=O)C(=O)[C@@H]2C1	253263597	344931993	/nfs/dbraw/zinc/93/19/93/344931993.db2.gz	IXSJXLARUFVVNX-WHUPJOBBSA-N	0	0	195.218	0.216	10	30		ACEERN
C[C@@H]1CN([C@H](C)C#N)CCC1=O	253262318	344932030	/nfs/dbraw/zinc/93/20/30/344932030.db2.gz	IMFAEFRELLEUSJ-HTQZYQBOSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C#N)N1CCC(=O)[C@H](C)C1	253262319	344932204	/nfs/dbraw/zinc/93/22/04/344932204.db2.gz	IMFAEFRELLEUSJ-SFYZADRCSA-N	0	0	166.224	0.809	10	30		ACEERN
CNC(=O)N1CCC(=NO)[C@@H](C)C1	253290480	344932489	/nfs/dbraw/zinc/93/24/89/344932489.db2.gz	PUGMBUALNSAYMA-LURJTMIESA-N	0	0	185.227	0.498	10	30		ACEERN
C[C@H]1CN(C(=O)N(C)C)CCC1=NO	253280764	344932568	/nfs/dbraw/zinc/93/25/68/344932568.db2.gz	KPRWVALWOYXDSQ-ZETCQYMHSA-N	0	0	199.254	0.840	10	30		ACEERN
CC(=O)N1CCC(=NO)[C@@H](C)C1	253285094	344932674	/nfs/dbraw/zinc/93/26/74/344932674.db2.gz	NKYUUCBTIPVBMQ-LURJTMIESA-N	0	0	170.212	0.705	10	30		ACEERN
CC[C@H]1CN(C(N)=O)CCC1=NO	253285606	344932757	/nfs/dbraw/zinc/93/27/57/344932757.db2.gz	NWUOZKLHDSQLGP-LURJTMIESA-N	0	0	185.227	0.627	10	30		ACEERN
C[C@@H]1CN(C(=O)N(C)C)CCC1=NO	253280763	344932826	/nfs/dbraw/zinc/93/28/26/344932826.db2.gz	KPRWVALWOYXDSQ-SSDOTTSWSA-N	0	0	199.254	0.840	10	30		ACEERN
CNC(=O)N1CCC(=NO)[C@H](C)C1	253290481	344932863	/nfs/dbraw/zinc/93/28/63/344932863.db2.gz	PUGMBUALNSAYMA-ZCFIWIBFSA-N	0	0	185.227	0.498	10	30		ACEERN
CC(=O)N1CCC(=NO)[C@H](C)C1	253285095	344932864	/nfs/dbraw/zinc/93/28/64/344932864.db2.gz	NKYUUCBTIPVBMQ-ZCFIWIBFSA-N	0	0	170.212	0.705	10	30		ACEERN
CC[C@H]1CN(CC(N)=O)CCC1=NO	253286017	344932879	/nfs/dbraw/zinc/93/28/79/344932879.db2.gz	OGFAJOGPDDEFHH-ZETCQYMHSA-N	0	0	199.254	0.034	10	30		ACEERN
CC[C@@H]1CN(C(N)=O)CCC1=NO	253285607	344932909	/nfs/dbraw/zinc/93/29/09/344932909.db2.gz	NWUOZKLHDSQLGP-ZCFIWIBFSA-N	0	0	185.227	0.627	10	30		ACEERN
CC[C@@H]1CN(CC(N)=O)CCC1=NO	253286016	344932934	/nfs/dbraw/zinc/93/29/34/344932934.db2.gz	OGFAJOGPDDEFHH-SSDOTTSWSA-N	0	0	199.254	0.034	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CO[C@H](C)C1	253362798	344933776	/nfs/dbraw/zinc/93/37/76/344933776.db2.gz	HORRTOPLJVVHHR-PRJMDXOYSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CO[C@H](C)C1	253362797	344933901	/nfs/dbraw/zinc/93/39/01/344933901.db2.gz	HORRTOPLJVVHHR-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1CN(C(N)=O)CCC1=NO	253349790	344934099	/nfs/dbraw/zinc/93/40/99/344934099.db2.gz	ZRHOXGWSOROZRE-RXMQYKEDSA-N	0	0	171.200	0.237	10	30		ACEERN
C[C@H]1CN(C(N)=O)CCC1=NO	253349791	344934155	/nfs/dbraw/zinc/93/41/55/344934155.db2.gz	ZRHOXGWSOROZRE-YFKPBYRVSA-N	0	0	171.200	0.237	10	30		ACEERN
CN(C)/C=C1/C[S@@](=O)CCC1=O	253568314	344934790	/nfs/dbraw/zinc/93/47/90/344934790.db2.gz	LBJALYRTPDZRFC-HWPRWLFBSA-N	0	0	187.264	0.153	10	30		ACEERN
CCn1c(N)c(C#N)c(C)nc1=O	253575269	344934666	/nfs/dbraw/zinc/93/46/66/344934666.db2.gz	UKBNBGZQZYRFFG-UHFFFAOYSA-N	0	0	178.195	0.026	10	30		ACEERN
CC(C)n1cncc(C#N)c1=O	253577638	344934711	/nfs/dbraw/zinc/93/47/11/344934711.db2.gz	XHKSTEPQELOWFD-UHFFFAOYSA-N	0	0	163.180	0.696	10	30		ACEERN
CN1CNC2=C(C1)C(=O)CCC2	253576985	344934728	/nfs/dbraw/zinc/93/47/28/344934728.db2.gz	WNHBHNBPODQDGF-UHFFFAOYSA-N	0	0	166.224	0.486	10	30		ACEERN
CCn1c(C)ncc(C#N)c1=O	253567086	344934743	/nfs/dbraw/zinc/93/47/43/344934743.db2.gz	JRQLITDOCYHXRC-UHFFFAOYSA-N	0	0	163.180	0.443	10	30		ACEERN
CCn1cnc(=O)c(C#N)c1	253577156	344934775	/nfs/dbraw/zinc/93/47/75/344934775.db2.gz	WSRHAIVAAUKFBI-UHFFFAOYSA-N	0	0	149.153	0.135	10	30		ACEERN
CN(C)/C=C1/C[S@](=O)CCC1=O	253568315	344934784	/nfs/dbraw/zinc/93/47/84/344934784.db2.gz	LBJALYRTPDZRFC-SMYYYNMVSA-N	0	0	187.264	0.153	10	30		ACEERN
CC(CN1CCOCC1)=NO	254289511	344935346	/nfs/dbraw/zinc/93/53/46/344935346.db2.gz	ZYZSDLUYPFRZJB-UHFFFAOYSA-N	0	0	158.201	0.169	10	30		ACEERN
C[C@H](CO)[C@@H](C)NC(=O)[C@H](C)C#N	253624899	344935465	/nfs/dbraw/zinc/93/54/65/344935465.db2.gz	XZTWJUPPKOFWDE-BWZBUEFSSA-N	0	0	184.239	0.279	10	30		ACEERN
CC(=NO)c1ccnn1C	254349295	344935577	/nfs/dbraw/zinc/93/55/77/344935577.db2.gz	KRYDTHULYKXLKM-UHFFFAOYSA-N	0	0	139.158	0.618	10	30		ACEERN
C[C@H](CO)[C@H](C)NC(=O)[C@H](C)C#N	253624900	344935613	/nfs/dbraw/zinc/93/56/13/344935613.db2.gz	XZTWJUPPKOFWDE-PRJMDXOYSA-N	0	0	184.239	0.279	10	30		ACEERN
NNC(=S)N=Cc1ccco1	254497610	344935824	/nfs/dbraw/zinc/93/58/24/344935824.db2.gz	LEOOHDLYUYSDDI-UHFFFAOYSA-N	0	0	169.209	0.447	10	30		ACEERN
Cc1nn(C)cc1C=NO	254429227	344935858	/nfs/dbraw/zinc/93/58/58/344935858.db2.gz	CPZUWXGVBWUBHZ-UHFFFAOYSA-N	0	0	139.158	0.537	10	30		ACEERN
CN1C(=O)C(=NN)c2ccccc21	254582583	344935912	/nfs/dbraw/zinc/93/59/12/344935912.db2.gz	WEJSLWMWNXETNI-UHFFFAOYSA-N	0	0	175.191	0.326	10	30		ACEERN
CN(C)N=Cc1ccccn1	254577344	344935924	/nfs/dbraw/zinc/93/59/24/344935924.db2.gz	CIQSLFDEEDVBSA-UHFFFAOYSA-N	0	0	149.197	0.977	10	30		ACEERN
CCn1cc(C=NO)cn1	254608710	344936061	/nfs/dbraw/zinc/93/60/61/344936061.db2.gz	TZYXIQGWFWZRGJ-UHFFFAOYSA-N	0	0	139.158	0.711	10	30		ACEERN
N#CCCNN=Cc1ccncc1	254515117	344936104	/nfs/dbraw/zinc/93/61/04/344936104.db2.gz	YRIGOFKRUAXIRU-UHFFFAOYSA-N	0	0	174.207	0.919	10	30		ACEERN
Cc1c(C=Nc2nc[nH]n2)cnn1C	254739169	344936357	/nfs/dbraw/zinc/93/63/57/344936357.db2.gz	VNZNPAVSFVXCQN-UHFFFAOYSA-N	0	0	190.210	0.597	10	30		ACEERN
C1O[C@H]2C[C@H]3O[C@H]3[C@@H]12	256603970	344940881	/nfs/dbraw/zinc/94/08/81/344940881.db2.gz	VNVKUNAKUAUZCZ-AZGQCCRYSA-N	0	0	112.128	0.173	10	30		ACEERN
CSC(=NC#N)N(C)CC#N	256652492	344940930	/nfs/dbraw/zinc/94/09/30/344940930.db2.gz	HTJAMNQNNJEYQT-UHFFFAOYSA-N	0	0	168.225	0.642	10	30		ACEERN
COc1ccc(C(C[NH3+])=N[O-])cc1	256113859	344940945	/nfs/dbraw/zinc/94/09/45/344940945.db2.gz	BJRTTYOMBHRGIJ-UHFFFAOYSA-N	0	0	180.207	0.832	10	30		ACEERN
C/C(=N\O)C(=NC(C)C)NO	256172710	344940971	/nfs/dbraw/zinc/94/09/71/344940971.db2.gz	UYYORLCBTISFNV-VMPITWQZSA-N	0	0	159.189	0.622	10	30		ACEERN
CON=CCS	256172536	344940986	/nfs/dbraw/zinc/94/09/86/344940986.db2.gz	UJTBGPZNALSPFK-UHFFFAOYSA-N	0	0	105.162	0.548	10	30		ACEERN
CC1=Nn2cc[nH+]c2C1=N[O-]	257352544	344941512	/nfs/dbraw/zinc/94/15/12/344941512.db2.gz	LXCWWEQACXWMRC-UHFFFAOYSA-N	0	0	150.141	0.299	10	30		ACEERN
CC1=CC(=NO)C=CC1=O	257353458	344942037	/nfs/dbraw/zinc/94/20/37/344942037.db2.gz	RHJFWUBYCHBQCZ-UHFFFAOYSA-N	0	0	137.138	0.902	10	30		ACEERN
CCn1nc2c(c1C#N)COCC2	257918225	344943199	/nfs/dbraw/zinc/94/31/99/344943199.db2.gz	RBJQNWPOJJGPBP-UHFFFAOYSA-N	0	0	177.207	0.847	10	30		ACEERN
CC(C)n1nc2c(c1C#N)CNCC2	257874362	344943326	/nfs/dbraw/zinc/94/33/26/344943326.db2.gz	UFAPSYYTABHGIK-UHFFFAOYSA-N	0	0	190.250	0.981	10	30		ACEERN
C=C(C(=O)OC)[C@@H]1CCOC1	258009366	344943566	/nfs/dbraw/zinc/94/35/66/344943566.db2.gz	AWYFHOHYSYAITK-SSDOTTSWSA-N	0	0	156.181	0.752	10	30		ACEERN
CCn1nc2c(c1C#N)CNCC2	257949202	344943707	/nfs/dbraw/zinc/94/37/07/344943707.db2.gz	VWPFEFXCGKRUPT-UHFFFAOYSA-N	0	0	176.223	0.420	10	30		ACEERN
C=C(C(=O)OC)[C@H]1CCOC1	258009367	344943863	/nfs/dbraw/zinc/94/38/63/344943863.db2.gz	AWYFHOHYSYAITK-ZETCQYMHSA-N	0	0	156.181	0.752	10	30		ACEERN
Cn1nc2c(c1C#N)COCC2	258565498	344944699	/nfs/dbraw/zinc/94/46/99/344944699.db2.gz	RCSYVWRQLOFQHV-UHFFFAOYSA-N	0	0	163.180	0.364	10	30		ACEERN
C=CCNC(=O)[C@@H](CC)C(=O)OC	258602452	344944723	/nfs/dbraw/zinc/94/47/23/344944723.db2.gz	AJMGYCPYSFUECK-SSDOTTSWSA-N	0	0	185.223	0.488	10	30		ACEERN
C=CCNC(=O)[C@H](CC)C(=O)OC	258602455	344944759	/nfs/dbraw/zinc/94/47/59/344944759.db2.gz	AJMGYCPYSFUECK-ZETCQYMHSA-N	0	0	185.223	0.488	10	30		ACEERN
N#CCC(=O)NCCc1ccc[nH]1	258611552	344944827	/nfs/dbraw/zinc/94/48/27/344944827.db2.gz	AXUFSGIRASWPSP-UHFFFAOYSA-N	0	0	177.207	0.587	10	30		ACEERN
Cn1nc2c(c1C#N)CCC2	258611246	344944908	/nfs/dbraw/zinc/94/49/08/344944908.db2.gz	VWEMNWOLJYUOBN-UHFFFAOYSA-N	0	0	147.181	0.780	10	30		ACEERN
CN(Cc1ccc[nH]1)C(=O)CC#N	258675441	344945166	/nfs/dbraw/zinc/94/51/66/344945166.db2.gz	KAMWOLJAMSORJU-UHFFFAOYSA-N	0	0	177.207	0.887	10	30		ACEERN
COCCNc1cc(C#N)ncn1	258867735	344946200	/nfs/dbraw/zinc/94/62/00/344946200.db2.gz	CRVQXHWHGPDKLO-UHFFFAOYSA-N	0	0	178.195	0.407	10	30		ACEERN
CCNC(=O)c1cnccc1C#N	258890397	344946257	/nfs/dbraw/zinc/94/62/57/344946257.db2.gz	FNQGWXHCLDCVMC-UHFFFAOYSA-N	0	0	175.191	0.703	10	30		ACEERN
N#Cc1cc(N2CCOCC2)ncn1	258861768	344946312	/nfs/dbraw/zinc/94/63/12/344946312.db2.gz	CFSDGOMJXQIISX-UHFFFAOYSA-N	0	0	190.206	0.185	10	30		ACEERN
CNC(=O)c1cnccc1C#N	258902058	344946360	/nfs/dbraw/zinc/94/63/60/344946360.db2.gz	GREBXSXJXLSTAQ-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
CCNC(=O)c1cc(C#N)ccn1	258874162	344946486	/nfs/dbraw/zinc/94/64/86/344946486.db2.gz	DHUQTOJPZDJLCG-UHFFFAOYSA-N	0	0	175.191	0.703	10	30		ACEERN
CN(C)C(=O)c1ccc(C#N)nc1	258917449	344946559	/nfs/dbraw/zinc/94/65/59/344946559.db2.gz	IEPVBMILLFCGON-UHFFFAOYSA-N	0	0	175.191	0.655	10	30		ACEERN
N#Cc1ccnc(C(=O)NC2CC2)c1	259056939	344946912	/nfs/dbraw/zinc/94/69/12/344946912.db2.gz	WEYWSRMFGJYQRS-UHFFFAOYSA-N	0	0	187.202	0.845	10	30		ACEERN
CN(C)C(=O)c1cc(C#N)ccn1	258960933	344946942	/nfs/dbraw/zinc/94/69/42/344946942.db2.gz	MMLXOVLYWBBAKO-UHFFFAOYSA-N	0	0	175.191	0.655	10	30		ACEERN
CNC(=O)c1cc(C#N)ccn1	258971242	344947113	/nfs/dbraw/zinc/94/71/13/344947113.db2.gz	NRCUVYVCHOJQOG-UHFFFAOYSA-N	0	0	161.164	0.313	10	30		ACEERN
COCCCN1CCOC[C@H]1C#N	259183267	344947250	/nfs/dbraw/zinc/94/72/50/344947250.db2.gz	DPIYMWBSWUJRDX-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
CCc1nc(C#N)cc(NC)n1	259102512	344947252	/nfs/dbraw/zinc/94/72/52/344947252.db2.gz	CIQAHVYZEAYCGH-UHFFFAOYSA-N	0	0	162.196	0.952	10	30		ACEERN
COCCCN1CCOC[C@@H]1C#N	259183270	344947463	/nfs/dbraw/zinc/94/74/63/344947463.db2.gz	DPIYMWBSWUJRDX-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
Cc1noc(C)c1C(=O)N[C@H](C)C#N	259350063	344948421	/nfs/dbraw/zinc/94/84/21/344948421.db2.gz	HXGFZCCZYPRSMD-RXMQYKEDSA-N	0	0	193.206	0.933	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1cccnc1	259418745	344948747	/nfs/dbraw/zinc/94/87/47/344948747.db2.gz	LCRSDLDEUPLIRY-MRVPVSSYSA-N	0	0	189.218	0.652	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1ccncc1	259436747	344949209	/nfs/dbraw/zinc/94/92/09/344949209.db2.gz	OMSIETHELHPEJQ-MRVPVSSYSA-N	0	0	189.218	0.652	10	30		ACEERN
CCOC(=O)C(C)(C)NCCC#N	259462431	344949221	/nfs/dbraw/zinc/94/92/21/344949221.db2.gz	PECQJXAKXOGNLM-UHFFFAOYSA-N	0	0	184.239	0.831	10	30		ACEERN
CC12COC(CC#N)(OC1)OC2	259517692	344949275	/nfs/dbraw/zinc/94/92/75/344949275.db2.gz	PJJGKOTUGJNDAG-UHFFFAOYSA-N	0	0	169.180	0.637	10	30		ACEERN
Cc1n[nH]cc1CN(C)CC#N	259576421	344949473	/nfs/dbraw/zinc/94/94/73/344949473.db2.gz	DTDBZCWAXZPIGM-UHFFFAOYSA-N	0	0	164.212	0.674	10	30		ACEERN
C[C@H]1C[C@H](C(=O)N(C)CC#N)CCO1	259601379	344949496	/nfs/dbraw/zinc/94/94/96/344949496.db2.gz	HVXPLUMHYDBIML-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
Cc1conc1C(=O)N[C@H](C)C#N	259585114	344949502	/nfs/dbraw/zinc/94/95/02/344949502.db2.gz	GDYVSVPDLFHEOD-ZCFIWIBFSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1nocc1C(=O)N(C)[C@@H](C)C#N	259564594	344949551	/nfs/dbraw/zinc/94/95/51/344949551.db2.gz	CLGCINOUDJEMOG-LURJTMIESA-N	0	0	193.206	0.967	10	30		ACEERN
Cc1nocc1C(=O)N(C)[C@H](C)C#N	259564596	344949559	/nfs/dbraw/zinc/94/95/59/344949559.db2.gz	CLGCINOUDJEMOG-ZCFIWIBFSA-N	0	0	193.206	0.967	10	30		ACEERN
C[C@@H]1C[C@@H](C(=O)N(C)CC#N)CCO1	259601376	344949570	/nfs/dbraw/zinc/94/95/70/344949570.db2.gz	HVXPLUMHYDBIML-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CN(CC#N)C(=O)Cc1cscn1	259560335	344949603	/nfs/dbraw/zinc/94/96/03/344949603.db2.gz	BXGYZJUGZBJJGN-UHFFFAOYSA-N	0	0	195.247	0.668	10	30		ACEERN
Cc1cc(C(=O)N(C)CC#N)[nH]n1	259573281	344949632	/nfs/dbraw/zinc/94/96/32/344949632.db2.gz	DNHCSDWDAOUPBF-UHFFFAOYSA-N	0	0	178.195	0.314	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccncn1	259595269	344949639	/nfs/dbraw/zinc/94/96/39/344949639.db2.gz	HJSKVWYSYBVJRD-LURJTMIESA-N	0	0	176.179	0.118	10	30		ACEERN
Cc1cnc(CN(C)CC#N)o1	259598701	344949644	/nfs/dbraw/zinc/94/96/44/344949644.db2.gz	GNRVSYMWBPGANH-UHFFFAOYSA-N	0	0	165.196	0.938	10	30		ACEERN
Cc1c[nH]nc1C(=O)N(C)CC#N	259574528	344949658	/nfs/dbraw/zinc/94/96/58/344949658.db2.gz	DRJYYGZRUZYNAG-UHFFFAOYSA-N	0	0	178.195	0.314	10	30		ACEERN
N#CCCCNC(=O)c1cnco1	259574624	344949679	/nfs/dbraw/zinc/94/96/79/344949679.db2.gz	DTNHIPQVXJWNCB-UHFFFAOYSA-N	0	0	179.179	0.708	10	30		ACEERN
C[C@@H]1C[C@H](C(=O)N(C)CC#N)CCO1	259601384	344949691	/nfs/dbraw/zinc/94/96/91/344949691.db2.gz	HVXPLUMHYDBIML-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)N(C)CC#N)CCO1	259601381	344949694	/nfs/dbraw/zinc/94/96/94/344949694.db2.gz	HVXPLUMHYDBIML-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccncn1	259595271	344949707	/nfs/dbraw/zinc/94/97/07/344949707.db2.gz	HJSKVWYSYBVJRD-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
CN(CC#N)C(=O)Cc1ccco1	259580052	344949730	/nfs/dbraw/zinc/94/97/30/344949730.db2.gz	FNHDRUDOYURPGB-UHFFFAOYSA-N	0	0	178.191	0.804	10	30		ACEERN
Cc1nccc(C(=O)N[C@H](C)C#N)n1	259620453	344949964	/nfs/dbraw/zinc/94/99/64/344949964.db2.gz	JNOXDFZGIHEDSD-ZCFIWIBFSA-N	0	0	190.206	0.427	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C)C#N)ncn1	259664489	344950020	/nfs/dbraw/zinc/95/00/20/344950020.db2.gz	NXMYHFGXEWTRFW-SSDOTTSWSA-N	0	0	190.206	0.427	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C)C#N)nn1C	259625733	344950089	/nfs/dbraw/zinc/95/00/89/344950089.db2.gz	KCEUYFFBNWCABB-ZCFIWIBFSA-N	0	0	192.222	0.370	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cc[nH]c1	259639023	344950095	/nfs/dbraw/zinc/95/00/95/344950095.db2.gz	LIZXGACQHWINRW-ZCFIWIBFSA-N	0	0	163.180	0.657	10	30		ACEERN
Cc1c[nH]nc1C(=O)N[C@H](C)C#N	259629235	344950283	/nfs/dbraw/zinc/95/02/83/344950283.db2.gz	KMHGQWORZULJEI-ZCFIWIBFSA-N	0	0	178.195	0.360	10	30		ACEERN
C[C@H]1C[C@@H](C(=O)N[C@H](C)C#N)CCO1	259699209	344950413	/nfs/dbraw/zinc/95/04/13/344950413.db2.gz	RJVMCIRKLHPZSF-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
Cc1nocc1C(=O)N[C@H](C)C#N	259718373	344950544	/nfs/dbraw/zinc/95/05/44/344950544.db2.gz	UQLYOMGGSUEFNJ-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCO[C@H](C)C1	259699204	344950558	/nfs/dbraw/zinc/95/05/58/344950558.db2.gz	RJVMCIRKLHPZSF-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H]1C[C@H](C(=O)N[C@H](C)C#N)CCO1	259699201	344950681	/nfs/dbraw/zinc/95/06/81/344950681.db2.gz	RJVMCIRKLHPZSF-HRDYMLBCSA-N	0	0	196.250	0.830	10	30		ACEERN
Cc1cc(C(=O)NCC#N)nc(C)n1	259687701	344950718	/nfs/dbraw/zinc/95/07/18/344950718.db2.gz	QEMACHWPBVGFHO-UHFFFAOYSA-N	0	0	190.206	0.347	10	30		ACEERN
CN(CC#N)C(=O)CC1CCOCC1	259777627	344951004	/nfs/dbraw/zinc/95/10/04/344951004.db2.gz	AQVVYDOKXPGVCM-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
Cc1[nH]n2ccnc2c1C#N	259796239	344951008	/nfs/dbraw/zinc/95/10/08/344951008.db2.gz	JHNASLGGKVSPMG-UHFFFAOYSA-N	0	0	146.153	0.843	10	30		ACEERN
CN(CC#N)C[C@@H](O)C(C)(C)C	259780620	344951019	/nfs/dbraw/zinc/95/10/19/344951019.db2.gz	MSJODESKWOFDKT-MRVPVSSYSA-N	0	0	170.256	0.849	10	30		ACEERN
CC(C)[C@H](O)CN(C)CC#N	259813439	344951041	/nfs/dbraw/zinc/95/10/41/344951041.db2.gz	LQDIJDUYBOUDFP-MRVPVSSYSA-N	0	0	156.229	0.459	10	30		ACEERN
CN(CC#N)C[C@H](O)C(C)(C)C	259780622	344951044	/nfs/dbraw/zinc/95/10/44/344951044.db2.gz	MSJODESKWOFDKT-QMMMGPOBSA-N	0	0	170.256	0.849	10	30		ACEERN
CN(CC#N)C[C@@H](O)C1CC1	259830255	344951118	/nfs/dbraw/zinc/95/11/18/344951118.db2.gz	ODFDWDGOBVATSQ-MRVPVSSYSA-N	0	0	154.213	0.213	10	30		ACEERN
CC(=O)N[C@@H]1CC[C@H](C#N)C1	259835252	344951137	/nfs/dbraw/zinc/95/11/37/344951137.db2.gz	FDEIADOWGUZDJA-JGVFFNPUSA-N	0	0	152.197	0.815	10	30		ACEERN
CC(C)[C@@H](O)CN(C)CC#N	259813442	344951149	/nfs/dbraw/zinc/95/11/49/344951149.db2.gz	LQDIJDUYBOUDFP-QMMMGPOBSA-N	0	0	156.229	0.459	10	30		ACEERN
N#CCCCNC(=O)c1cccnn1	259810191	344951163	/nfs/dbraw/zinc/95/11/63/344951163.db2.gz	CRUZXQFANJJJIR-UHFFFAOYSA-N	0	0	190.206	0.510	10	30		ACEERN
CN(CC#N)C[C@H](O)C1CC1	259830257	344951216	/nfs/dbraw/zinc/95/12/16/344951216.db2.gz	ODFDWDGOBVATSQ-QMMMGPOBSA-N	0	0	154.213	0.213	10	30		ACEERN
N#CCN1CCC[C@H](O)CC1	259884674	344951404	/nfs/dbraw/zinc/95/14/04/344951404.db2.gz	BLIAJLCMYNAUSS-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
CN(CC#N)Cc1cn(C)cn1	259867705	344951447	/nfs/dbraw/zinc/95/14/47/344951447.db2.gz	VNGUBMBLKQSDJW-UHFFFAOYSA-N	0	0	164.212	0.375	10	30		ACEERN
Cn1nnc(-c2ccc(C#N)cc2)n1	259929149	344951589	/nfs/dbraw/zinc/95/15/89/344951589.db2.gz	HFSWAVAYYJWZNM-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
COC(=O)CC1(C#N)CCOCC1	259879124	344951610	/nfs/dbraw/zinc/95/16/10/344951610.db2.gz	AQISSLXHPAGBJT-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
CN(CC#N)Cc1cc[nH]n1	259911846	344951615	/nfs/dbraw/zinc/95/16/15/344951615.db2.gz	YRZOEFYMMDFHOW-UHFFFAOYSA-N	0	0	150.185	0.365	10	30		ACEERN
N#CCN1CCC[C@@H](O)CC1	259884670	344951672	/nfs/dbraw/zinc/95/16/72/344951672.db2.gz	BLIAJLCMYNAUSS-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
N#CCC1CN(C(=O)C2CC2)C1	260094104	344951903	/nfs/dbraw/zinc/95/19/03/344951903.db2.gz	NAPFSJKBVOABCJ-UHFFFAOYSA-N	0	0	164.208	0.768	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)Cc1ccon1	259943960	344952053	/nfs/dbraw/zinc/95/20/53/344952053.db2.gz	KWLWGDWQKDFGOK-SSDOTTSWSA-N	0	0	193.206	0.588	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)Cc1ccon1	259943975	344952090	/nfs/dbraw/zinc/95/20/90/344952090.db2.gz	KWLWGDWQKDFGOK-ZETCQYMHSA-N	0	0	193.206	0.588	10	30		ACEERN
CC[C@H](C#N)NC(=O)Cc1ccon1	260045534	344952123	/nfs/dbraw/zinc/95/21/23/344952123.db2.gz	PCFIHWIYTBOXNN-SSDOTTSWSA-N	0	0	193.206	0.635	10	30		ACEERN
CC[C@@H](C#N)NC(=O)Cc1ccon1	260045540	344952153	/nfs/dbraw/zinc/95/21/53/344952153.db2.gz	PCFIHWIYTBOXNN-ZETCQYMHSA-N	0	0	193.206	0.635	10	30		ACEERN
CN1CCN(CC#N)c2cccnc21	260119650	344952277	/nfs/dbraw/zinc/95/22/77/344952277.db2.gz	GOBQOWWODGSVMN-UHFFFAOYSA-N	0	0	188.234	0.861	10	30		ACEERN
C[C@H](C#N)NC(=O)CC1CCOCC1	260149483	344952457	/nfs/dbraw/zinc/95/24/57/344952457.db2.gz	SPVMFSFQGBSIMR-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
N#CCC1CN(C(=O)[C@H]2CCCO2)C1	260122120	344952480	/nfs/dbraw/zinc/95/24/80/344952480.db2.gz	OCBGFACGODPBES-SECBINFHSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC1(Cn2ccnn2)CCC1	260131086	344952501	/nfs/dbraw/zinc/95/25/01/344952501.db2.gz	QIZKNCLLJLLDSO-UHFFFAOYSA-N	0	0	162.196	0.972	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cccnn1	260168661	344952674	/nfs/dbraw/zinc/95/26/74/344952674.db2.gz	UESBWGBBJQXAFD-UHFFFAOYSA-N	0	0	190.206	0.509	10	30		ACEERN
N#CCC1CN(C(=O)[C@@H]2CCCO2)C1	260122127	344952718	/nfs/dbraw/zinc/95/27/18/344952718.db2.gz	OCBGFACGODPBES-VIFPVBQESA-N	0	0	194.234	0.537	10	30		ACEERN
CN(C)C(=O)N1CC(CC#N)C1	260281536	344953004	/nfs/dbraw/zinc/95/30/04/344953004.db2.gz	VYAKGQHTDBKIEI-UHFFFAOYSA-N	0	0	167.212	0.513	10	30		ACEERN
COCc1cc(C#N)ncn1	260855091	344953994	/nfs/dbraw/zinc/95/39/94/344953994.db2.gz	ILFPDXDGJRIHAG-UHFFFAOYSA-N	0	0	149.153	0.495	10	30		ACEERN
N#CCn1ccn2nccc12	261027573	344954569	/nfs/dbraw/zinc/95/45/69/344954569.db2.gz	ZILAYJRSJPZMGS-UHFFFAOYSA-N	0	0	146.153	0.659	10	30		ACEERN
N#C[C@H](c1ccccc1)N1CC(O)C1	261129464	344954995	/nfs/dbraw/zinc/95/49/95/344954995.db2.gz	LMPIVAWNXKKFMM-LLVKDONJSA-N	0	0	188.230	0.928	10	30		ACEERN
N#C[C@@H](c1ccccc1)N1CC(O)C1	261129478	344955026	/nfs/dbraw/zinc/95/50/26/344955026.db2.gz	LMPIVAWNXKKFMM-NSHDSACASA-N	0	0	188.230	0.928	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1NC(N)=O	261216063	344955234	/nfs/dbraw/zinc/95/52/34/344955234.db2.gz	RZZLWYICJHJDTQ-BQBZGAKWSA-N	0	0	167.212	0.737	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1NC(N)=O	261216066	344955253	/nfs/dbraw/zinc/95/52/53/344955253.db2.gz	RZZLWYICJHJDTQ-RNFRBKRXSA-N	0	0	167.212	0.737	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1NC(N)=O	261216065	344955274	/nfs/dbraw/zinc/95/52/74/344955274.db2.gz	RZZLWYICJHJDTQ-NKWVEPMBSA-N	0	0	167.212	0.737	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1NC(N)=O	261216068	344955296	/nfs/dbraw/zinc/95/52/96/344955296.db2.gz	RZZLWYICJHJDTQ-RQJHMYQMSA-N	0	0	167.212	0.737	10	30		ACEERN
CC(C)[C@@H](C#N)N1CC(O)C1	261165046	344955325	/nfs/dbraw/zinc/95/53/25/344955325.db2.gz	YDRPQSBUIUOFQN-MRVPVSSYSA-N	0	0	154.213	0.211	10	30		ACEERN
CC(C)[C@H](C#N)N1CC(O)C1	261165047	344955475	/nfs/dbraw/zinc/95/54/75/344955475.db2.gz	YDRPQSBUIUOFQN-QMMMGPOBSA-N	0	0	154.213	0.211	10	30		ACEERN
N#CCn1[n-]c(C2CC2)cc1=O	261195789	344955515	/nfs/dbraw/zinc/95/55/15/344955515.db2.gz	RYSUAGNYAIJWQO-UHFFFAOYSA-N	0	0	163.180	0.990	10	30		ACEERN
CCOC(=O)C#CCN(C)C	261318461	344955903	/nfs/dbraw/zinc/95/59/03/344955903.db2.gz	FTJMQBMTQJESOU-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C)[C@H]1C(=O)[O-]	299903798	344959005	/nfs/dbraw/zinc/95/90/05/344959005.db2.gz	BHJHPEFSNMGKNL-YUMQZZPRSA-N	0	0	167.208	0.415	10	30		ACEERN
C#CC[N@H+]1CC[C@@H](C)[C@H]1C(=O)[O-]	299903796	344959230	/nfs/dbraw/zinc/95/92/30/344959230.db2.gz	BHJHPEFSNMGKNL-SFYZADRCSA-N	0	0	167.208	0.415	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H](C)[C@H](O)C1)C(=O)[O-]	299919381	344960396	/nfs/dbraw/zinc/96/03/96/344960396.db2.gz	WFPPUKAEGQZYCB-VXNVDRBHSA-N	0	0	199.250	0.330	10	30		ACEERN
CC#CC[N@@H+]1CC[C@@H](C)[C@H]1C(=O)[O-]	299918345	344960624	/nfs/dbraw/zinc/96/06/24/344960624.db2.gz	ZLXPXCANNXHGPY-BDAKNGLRSA-N	0	0	181.235	0.805	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](C)[C@H](O)C1)C(=O)[O-]	299919380	344960728	/nfs/dbraw/zinc/96/07/28/344960728.db2.gz	WFPPUKAEGQZYCB-IONNQARKSA-N	0	0	199.250	0.330	10	30		ACEERN
CC#CC[N@@H+]1CC[C@H](C)[C@H]1C(=O)[O-]	299918346	344960920	/nfs/dbraw/zinc/96/09/20/344960920.db2.gz	ZLXPXCANNXHGPY-IUCAKERBSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@@H]1C(=O)N([C@@H](C)CC#N)C(=O)[C@H]1C	300011638	344962627	/nfs/dbraw/zinc/96/26/27/344962627.db2.gz	ZXWDWTAHWIFSER-FXQIFTODSA-N	0	0	194.234	0.930	10	30		ACEERN
C[C@@H]1C(=O)N([C@H](C)CC#N)C(=O)[C@H]1C	300011637	344962710	/nfs/dbraw/zinc/96/27/10/344962710.db2.gz	ZXWDWTAHWIFSER-CSMHCCOUSA-N	0	0	194.234	0.930	10	30		ACEERN
C[C@@H](C#N)C[N@@H+]1CC[C@](C)(O)C1	300032241	344963397	/nfs/dbraw/zinc/96/33/97/344963397.db2.gz	PHCBBKYTZHAIMO-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](O)[C@@H](C)O[C@]1(C#N)CCCOC1	300031796	344963559	/nfs/dbraw/zinc/96/35/59/344963559.db2.gz	OCLHWBFUKCIHCN-AEJSXWLSSA-N	0	0	199.250	0.845	10	30		ACEERN
C[C@H](C#N)C[N@@H+]1CC[C@](C)(O)C1	300032240	344963646	/nfs/dbraw/zinc/96/36/46/344963646.db2.gz	PHCBBKYTZHAIMO-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](O)[C@H](C)O[C@]1(C#N)CCCOC1	300031797	344963685	/nfs/dbraw/zinc/96/36/85/344963685.db2.gz	OCLHWBFUKCIHCN-GUBZILKMSA-N	0	0	199.250	0.845	10	30		ACEERN
CO[C@H]1CC[N@H+](C[C@H]2CO2)C1	300043294	344965011	/nfs/dbraw/zinc/96/50/11/344965011.db2.gz	WCLCNMQRYKTEEJ-YUMQZZPRSA-N	0	0	157.213	0.106	10	30		ACEERN
CO[C@@H]1CC[N@H+](C[C@H]2CO2)C1	300043293	344965269	/nfs/dbraw/zinc/96/52/69/344965269.db2.gz	WCLCNMQRYKTEEJ-SFYZADRCSA-N	0	0	157.213	0.106	10	30		ACEERN
CO[C@@H]1CC[N@H+](C[C@@H]2CO2)C1	300043292	344965579	/nfs/dbraw/zinc/96/55/79/344965579.db2.gz	WCLCNMQRYKTEEJ-HTQZYQBOSA-N	0	0	157.213	0.106	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C(=O)[O-])C[C@H]1C	300056188	344968615	/nfs/dbraw/zinc/96/86/15/344968615.db2.gz	NRODBMZNEGBABJ-BDAKNGLRSA-N	0	0	181.235	0.805	10	30		ACEERN
CO[C@@H]1CCCC[C@@]1(N)C#N	300202578	344970350	/nfs/dbraw/zinc/97/03/50/344970350.db2.gz	FMMYMKYYFIGIBL-HTQZYQBOSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CCO[C@H]1C	300209917	344970569	/nfs/dbraw/zinc/97/05/69/344970569.db2.gz	IRQKICBISMTGDR-ACZMJKKPSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1C[C@H]1C	300209872	344970629	/nfs/dbraw/zinc/97/06/29/344970629.db2.gz	IHXDUOAQASZRLP-NGJCXOISSA-N	0	0	159.254	0.829	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1C[C@H]1C	300209873	344970636	/nfs/dbraw/zinc/97/06/36/344970636.db2.gz	IHXDUOAQASZRLP-SRQIZXRXSA-N	0	0	159.254	0.829	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCC[C@H]1C	300213021	344971209	/nfs/dbraw/zinc/97/12/09/344971209.db2.gz	ZEGQCLFTVNDYKF-HLTSFMKQSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCC[C@H]1C	300213022	344971379	/nfs/dbraw/zinc/97/13/79/344971379.db2.gz	ZEGQCLFTVNDYKF-VGMNWLOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C[C@@H]1OCC[C@H]1[S@](=O)CC=O	300337457	344974060	/nfs/dbraw/zinc/97/40/60/344974060.db2.gz	FFTBNSIVOJYMDQ-MVKOHCKWSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@@H]1OCC[C@@H]1[S@](=O)CC=O	300337458	344974236	/nfs/dbraw/zinc/97/42/36/344974236.db2.gz	FFTBNSIVOJYMDQ-OKTBNZSVSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@@H]1OCC[C@H]1[S@@](=O)CC=O	300337456	344974350	/nfs/dbraw/zinc/97/43/50/344974350.db2.gz	FFTBNSIVOJYMDQ-CVJICSNFSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@H](SCC=O)[C@@H](C)O	300341684	344974773	/nfs/dbraw/zinc/97/47/73/344974773.db2.gz	XBXYNWNVWVISDP-RITPCOANSA-N	0	0	148.227	0.688	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@H](O)CC1	300348406	344975002	/nfs/dbraw/zinc/97/50/02/344975002.db2.gz	LOKBMJXBDHFBDH-KYZUINATSA-N	0	0	181.235	0.429	10	30		ACEERN
C#C[C@@H](C)Nc1cnnn1C	300785039	344997188	/nfs/dbraw/zinc/99/71/88/344997188.db2.gz	WEJGCIGDRKKVJK-ZCFIWIBFSA-N	0	0	150.185	0.249	10	30		ACEERN
CO[C@@H]1CC[C@@H](NC(=O)[C@H](C)C#N)C1	300370145	344977765	/nfs/dbraw/zinc/97/77/65/344977765.db2.gz	SPGGMEZTSOHCMP-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H]1OCC[C@@H]1CN[C@H](C)C#N	300374594	344979030	/nfs/dbraw/zinc/97/90/30/344979030.db2.gz	ICQJDGNJOYFNJA-HRDYMLBCSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1OCC[C@H]1CN[C@H](C)C#N	300374596	344979116	/nfs/dbraw/zinc/97/91/16/344979116.db2.gz	ICQJDGNJOYFNJA-VGMNWLOBSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1OCC[C@@H]1CNCC#N	300379494	344979347	/nfs/dbraw/zinc/97/93/47/344979347.db2.gz	LZNDLOBKFMRRGO-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CC[C@@H]1C[C@@H]1NCC#N	300378628	344979621	/nfs/dbraw/zinc/97/96/21/344979621.db2.gz	GTLJMTDTRKNOCE-RQJHMYQMSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@H]1OCC[C@]1(C)NC(=O)CS	300384393	344979964	/nfs/dbraw/zinc/97/99/64/344979964.db2.gz	XUVHEPXMMJYTCA-XPUUQOCRSA-N	0	0	189.280	0.600	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCO[C@H]1CC	300392101	344981267	/nfs/dbraw/zinc/98/12/67/344981267.db2.gz	YMMDKHUWKAXOAA-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)N[C@H](C)C#N	300391703	344981269	/nfs/dbraw/zinc/98/12/69/344981269.db2.gz	XWDKINCKTRWBMC-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)N[C@H](C)C#N	300391702	344981446	/nfs/dbraw/zinc/98/14/46/344981446.db2.gz	XWDKINCKTRWBMC-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)C#N	300391704	344981452	/nfs/dbraw/zinc/98/14/52/344981452.db2.gz	XWDKINCKTRWBMC-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
O=C[C@H](O)c1cscn1	306163011	345054481	/nfs/dbraw/zinc/05/44/81/345054481.db2.gz	GIHNXPDDHIUHFQ-YFKPBYRVSA-N	0	0	143.167	0.375	10	30		ACEERN
CC(C)(C)C#CCC(=O)C[NH3+]	300721735	344983489	/nfs/dbraw/zinc/98/34/89/344983489.db2.gz	BVXBGWWXXYDJGM-UHFFFAOYSA-N	0	0	153.225	0.954	10	30		ACEERN
CCn1nncc1C[C@H]1CO1	300738294	344984881	/nfs/dbraw/zinc/98/48/81/344984881.db2.gz	MCWHCYYPBQZSQA-ZETCQYMHSA-N	0	0	153.185	0.239	10	30		ACEERN
CCn1nncc1C[C@@H]1CO1	300738292	344984989	/nfs/dbraw/zinc/98/49/89/344984989.db2.gz	MCWHCYYPBQZSQA-SSDOTTSWSA-N	0	0	153.185	0.239	10	30		ACEERN
CC(C)(C)C#CCCNN	300737464	344985049	/nfs/dbraw/zinc/98/50/49/344985049.db2.gz	HMXRNZYTXCDINP-UHFFFAOYSA-N	0	0	140.230	0.889	10	30		ACEERN
CSC[C@H](C)C(=O)NCC#N	300744940	344986252	/nfs/dbraw/zinc/98/62/52/344986252.db2.gz	CHBQVYWARSPZKS-LURJTMIESA-N	0	0	172.253	0.625	10	30		ACEERN
CSC[C@@H](C)C(=O)NCC#N	300744941	344986292	/nfs/dbraw/zinc/98/62/92/344986292.db2.gz	CHBQVYWARSPZKS-ZCFIWIBFSA-N	0	0	172.253	0.625	10	30		ACEERN
C#C[C@H](C)Nc1cnnn1CC	300744162	344986295	/nfs/dbraw/zinc/98/62/95/344986295.db2.gz	BVKKECGHMKCTAY-ZETCQYMHSA-N	0	0	164.212	0.732	10	30		ACEERN
C#C[C@@H](C)Nc1cnnn1CC	300744161	344986331	/nfs/dbraw/zinc/98/63/31/344986331.db2.gz	BVKKECGHMKCTAY-SSDOTTSWSA-N	0	0	164.212	0.732	10	30		ACEERN
C#C[C@H](O)[C@H](C)CSC	300746137	344987063	/nfs/dbraw/zinc/98/70/63/344987063.db2.gz	CVLQDLLQUAEECA-RQJHMYQMSA-N	0	0	144.239	0.980	10	30		ACEERN
C#C[C@@H](O)[C@H](C)CSC	300746135	344987068	/nfs/dbraw/zinc/98/70/68/344987068.db2.gz	CVLQDLLQUAEECA-RNFRBKRXSA-N	0	0	144.239	0.980	10	30		ACEERN
CCn1nncc1CC=O	300745566	344987108	/nfs/dbraw/zinc/98/71/08/344987108.db2.gz	OWAKFQRMSPCUBJ-UHFFFAOYSA-N	0	0	139.158	0.039	10	30		ACEERN
C#C[C@@H](O)[C@@H](C)CSC	300746134	344987136	/nfs/dbraw/zinc/98/71/36/344987136.db2.gz	CVLQDLLQUAEECA-NKWVEPMBSA-N	0	0	144.239	0.980	10	30		ACEERN
CC#CCNc1cnnn1C	300745582	344987172	/nfs/dbraw/zinc/98/71/72/344987172.db2.gz	COZQNKLVBTUJCB-UHFFFAOYSA-N	0	0	150.185	0.250	10	30		ACEERN
C#C[C@H](O)[C@@H](C)CSC	300746132	344987196	/nfs/dbraw/zinc/98/71/96/344987196.db2.gz	CVLQDLLQUAEECA-BQBZGAKWSA-N	0	0	144.239	0.980	10	30		ACEERN
COC(C)(C)[C@@H](C)OS(C)(=O)=O	300747877	344987534	/nfs/dbraw/zinc/98/75/34/344987534.db2.gz	DRTVTLNZPDOFRK-ZCFIWIBFSA-N	0	0	196.268	0.776	10	30		ACEERN
COC(C)(C)[C@H](C)OS(C)(=O)=O	300747875	344987550	/nfs/dbraw/zinc/98/75/50/344987550.db2.gz	DRTVTLNZPDOFRK-LURJTMIESA-N	0	0	196.268	0.776	10	30		ACEERN
C=C[C@H](C)Nc1cnnn1C	300750489	344988204	/nfs/dbraw/zinc/98/82/04/344988204.db2.gz	GLQIURXPGWLTBL-LURJTMIESA-N	0	0	152.201	0.802	10	30		ACEERN
C=C[C@@H](C)Nc1cnnn1C	300750491	344988023	/nfs/dbraw/zinc/98/80/23/344988023.db2.gz	GLQIURXPGWLTBL-ZCFIWIBFSA-N	0	0	152.201	0.802	10	30		ACEERN
C#CC(C)(C)Nc1cnnn1C	300752886	344988993	/nfs/dbraw/zinc/98/89/93/344988993.db2.gz	IBDUKXWQKBBUPX-UHFFFAOYSA-N	0	0	164.212	0.639	10	30		ACEERN
C=CCNc1cnnn1C	300755284	344989488	/nfs/dbraw/zinc/98/94/88/344989488.db2.gz	JKPZCAYGCUNOQG-UHFFFAOYSA-N	0	0	138.174	0.413	10	30		ACEERN
CC(C)(C)C#CCSC(N)=[NH+]N	300755432	344989542	/nfs/dbraw/zinc/98/95/42/344989542.db2.gz	MJTXHQMBHPRVAR-UHFFFAOYSA-N	0	0	185.296	0.958	10	30		ACEERN
C#C[C@@H](CC)Nc1cnnn1C	300754309	344989562	/nfs/dbraw/zinc/98/95/62/344989562.db2.gz	IXWCKXNFLDMEHI-ZETCQYMHSA-N	0	0	164.212	0.639	10	30		ACEERN
C#C[C@H](CC)Nc1cnnn1C	300754308	344989605	/nfs/dbraw/zinc/98/96/05/344989605.db2.gz	IXWCKXNFLDMEHI-SSDOTTSWSA-N	0	0	164.212	0.639	10	30		ACEERN
C#CC[C@H]([NH3+])c1cc(C)n(C)n1	300757285	344989938	/nfs/dbraw/zinc/98/99/38/344989938.db2.gz	KMOLWFXOOXWMMG-QMMMGPOBSA-N	0	0	163.224	0.752	10	30		ACEERN
C#CC[C@@H]([NH3+])c1cc(C)n(C)n1	300757283	344989958	/nfs/dbraw/zinc/98/99/58/344989958.db2.gz	KMOLWFXOOXWMMG-MRVPVSSYSA-N	0	0	163.224	0.752	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCC(F)(F)C1	300757434	344989995	/nfs/dbraw/zinc/98/99/95/344989995.db2.gz	KRNWHUINUYXATG-NKWVEPMBSA-N	0	0	174.194	0.887	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCC(F)(F)C1	300757431	344990160	/nfs/dbraw/zinc/99/01/60/344990160.db2.gz	KRNWHUINUYXATG-BQBZGAKWSA-N	0	0	174.194	0.887	10	30		ACEERN
C#CC[C@@H](O)c1cc(C)n(C)n1	300758851	344990465	/nfs/dbraw/zinc/99/04/65/344990465.db2.gz	LIEJNEYALFKJLN-SECBINFHSA-N	0	0	164.208	0.785	10	30		ACEERN
C#CC[C@H](O)c1cc(C)n(C)n1	300758853	344990696	/nfs/dbraw/zinc/99/06/96/344990696.db2.gz	LIEJNEYALFKJLN-VIFPVBQESA-N	0	0	164.208	0.785	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCC(F)(F)C1	300757730	344990784	/nfs/dbraw/zinc/99/07/84/344990784.db2.gz	KRNWHUINUYXATG-RQJHMYQMSA-N	0	0	174.194	0.887	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCC(F)(F)C1	300757728	344990877	/nfs/dbraw/zinc/99/08/77/344990877.db2.gz	KRNWHUINUYXATG-RNFRBKRXSA-N	0	0	174.194	0.887	10	30		ACEERN
C[N@H+](CCCO)[C@H]1CCC[C@@H]1C#N	300759853	344991143	/nfs/dbraw/zinc/99/11/43/344991143.db2.gz	AJGJVILPRRGLRN-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C=CCNc1cnnn1CC	300760783	344991185	/nfs/dbraw/zinc/99/11/85/344991185.db2.gz	MFRSRENPSMRDHV-UHFFFAOYSA-N	0	0	152.201	0.896	10	30		ACEERN
C[N@H+](CCCO)[C@@H]1CCC[C@H]1C#N	300759851	344991187	/nfs/dbraw/zinc/99/11/87/344991187.db2.gz	AJGJVILPRRGLRN-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
C[N@H+](CCCO)[C@@H]1CCC[C@@H]1C#N	300759847	344991264	/nfs/dbraw/zinc/99/12/64/344991264.db2.gz	AJGJVILPRRGLRN-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[N@H+](CCCO)[C@H]1CCC[C@H]1C#N	300759849	344991291	/nfs/dbraw/zinc/99/12/91/344991291.db2.gz	AJGJVILPRRGLRN-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
C#C[C@H](NC)c1cc(C)n(C)n1	300761764	344991799	/nfs/dbraw/zinc/99/17/99/344991799.db2.gz	MQWSLEKUMVSOBJ-QMMMGPOBSA-N	0	0	163.224	0.622	10	30		ACEERN
CN(C)C(=O)CSCCC#N	300761856	344991843	/nfs/dbraw/zinc/99/18/43/344991843.db2.gz	MTVSFVKTVLHJQX-UHFFFAOYSA-N	0	0	172.253	0.721	10	30		ACEERN
C#C[C@@H](NC)c1cc(C)n(C)n1	300761762	344992108	/nfs/dbraw/zinc/99/21/08/344992108.db2.gz	MQWSLEKUMVSOBJ-MRVPVSSYSA-N	0	0	163.224	0.622	10	30		ACEERN
C=CC(=O)c1cnnn1CC	300762908	344992124	/nfs/dbraw/zinc/99/21/24/344992124.db2.gz	XDAMCVXSPPHVQF-UHFFFAOYSA-N	0	0	151.169	0.667	10	30		ACEERN
CN(CCCO)c1ccc(C#N)cn1	300764954	344992373	/nfs/dbraw/zinc/99/23/73/344992373.db2.gz	BLZCEYLVRUANTQ-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
CC#CCNc1cc(OC)n(C)n1	300763630	344992582	/nfs/dbraw/zinc/99/25/82/344992582.db2.gz	AQIPOODHVICVBZ-UHFFFAOYSA-N	0	0	179.223	0.864	10	30		ACEERN
C=C=CC(=O)c1cc(C)n(C)n1	300763119	344992637	/nfs/dbraw/zinc/99/26/37/344992637.db2.gz	NIZAJMSOMYTNNW-UHFFFAOYSA-N	0	0	162.192	0.935	10	30		ACEERN
C=C(C)CNc1cnnn1C	300768681	344993821	/nfs/dbraw/zinc/99/38/21/344993821.db2.gz	PNZDQDZLCYVAPX-UHFFFAOYSA-N	0	0	152.201	0.803	10	30		ACEERN
Cc1ccn(CCS)c(=O)n1	300768049	344993897	/nfs/dbraw/zinc/99/38/97/344993897.db2.gz	PGPNMVDTGCMWST-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
C#CCCNc1cnnn1C	300770864	344994986	/nfs/dbraw/zinc/99/49/86/344994986.db2.gz	QGZQAKXRWZXSPL-UHFFFAOYSA-N	0	0	150.185	0.250	10	30		ACEERN
NC(=O)CSC1=CC(=O)CC1	300772306	344994959	/nfs/dbraw/zinc/99/49/59/344994959.db2.gz	QRRFIUHHUNAFIB-UHFFFAOYSA-N	0	0	171.221	0.452	10	30		ACEERN
C#CCNc1cc(OC)n(C)n1	300771871	344994983	/nfs/dbraw/zinc/99/49/83/344994983.db2.gz	HQSQAAIYMDIHNV-UHFFFAOYSA-N	0	0	165.196	0.474	10	30		ACEERN
C=C(Cl)CNc1cnnn1C	300773635	344995397	/nfs/dbraw/zinc/99/53/97/344995397.db2.gz	RKNZCWDQJNVJHT-UHFFFAOYSA-N	0	0	172.619	0.980	10	30		ACEERN
C#CC(=O)c1cc(C)n(C)n1	300774745	344995403	/nfs/dbraw/zinc/99/54/03/344995403.db2.gz	RUYBMVTUWAGHLG-UHFFFAOYSA-N	0	0	148.165	0.544	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(C)n(C)n1	300776142	344995482	/nfs/dbraw/zinc/99/54/82/344995482.db2.gz	MLOXAJUBFLNCCR-SSDOTTSWSA-N	0	0	191.234	0.480	10	30		ACEERN
C=CCCNc1cnnn1C	300776119	344995774	/nfs/dbraw/zinc/99/57/74/344995774.db2.gz	SKYLZRMBQTYLSJ-UHFFFAOYSA-N	0	0	152.201	0.803	10	30		ACEERN
CC#CCCNc1cnnn1C	300777019	344995990	/nfs/dbraw/zinc/99/59/90/344995990.db2.gz	SVGGWIACXOUCQE-UHFFFAOYSA-N	0	0	164.212	0.640	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(C)n(C)n1	300776154	344996252	/nfs/dbraw/zinc/99/62/52/344996252.db2.gz	MLOXAJUBFLNCCR-ZETCQYMHSA-N	0	0	191.234	0.480	10	30		ACEERN
C#C[C@H](C)Nc1cnnn1C	300785037	344997068	/nfs/dbraw/zinc/99/70/68/344997068.db2.gz	WEJGCIGDRKKVJK-LURJTMIESA-N	0	0	150.185	0.249	10	30		ACEERN
Cn1c(Cl)cnc1/C(N)=N/O	300788225	344997494	/nfs/dbraw/zinc/99/74/94/344997494.db2.gz	XEIGBKBMRKQOAW-UHFFFAOYSA-N	0	0	174.591	0.168	10	30		ACEERN
CC(C)(C)C#CC[NH+]1CC(CO)C1	300787151	344997499	/nfs/dbraw/zinc/99/74/99/344997499.db2.gz	SKMCVUKDWLQCJE-UHFFFAOYSA-N	0	0	181.279	0.960	10	30		ACEERN
CN(CCC#N)c1cnnn1C	300785775	344997803	/nfs/dbraw/zinc/99/78/03/344997803.db2.gz	WKUJKJOKPQRDBF-UHFFFAOYSA-N	0	0	165.200	0.165	10	30		ACEERN
C[C@H]1COCC[C@H]1C(=O)N(C)CC#N	300788512	344998201	/nfs/dbraw/zinc/99/82/01/344998201.db2.gz	BKZMLTGGAMFUPV-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)N(C)CC#N	300788511	344998240	/nfs/dbraw/zinc/99/82/40/344998240.db2.gz	BKZMLTGGAMFUPV-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
C#CC[C@@H](C)Nc1cnnn1C	300790048	344998246	/nfs/dbraw/zinc/99/82/46/344998246.db2.gz	XRXGZDLJORMLBJ-SSDOTTSWSA-N	0	0	164.212	0.639	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)N(C)CC#N	300788514	344998284	/nfs/dbraw/zinc/99/82/84/344998284.db2.gz	BKZMLTGGAMFUPV-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)N(C)CC#N	300788515	344998320	/nfs/dbraw/zinc/99/83/20/344998320.db2.gz	BKZMLTGGAMFUPV-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C#CC[C@H](C)Nc1cnnn1C	300790050	344998333	/nfs/dbraw/zinc/99/83/33/344998333.db2.gz	XRXGZDLJORMLBJ-ZETCQYMHSA-N	0	0	164.212	0.639	10	30		ACEERN
C#C[C@H](O)c1cc(C)n(C)n1	300793791	344998699	/nfs/dbraw/zinc/99/86/99/344998699.db2.gz	ZCXIZLUXJVYIJO-QMMMGPOBSA-N	0	0	150.181	0.395	10	30		ACEERN
CC#CCNc1cnnn1CC	300793783	344998798	/nfs/dbraw/zinc/99/87/98/344998798.db2.gz	ZCVIGZGXBDKMND-UHFFFAOYSA-N	0	0	164.212	0.733	10	30		ACEERN
C#C[C@@H](O)c1cc(C)n(C)n1	300793788	344998830	/nfs/dbraw/zinc/99/88/30/344998830.db2.gz	ZCXIZLUXJVYIJO-MRVPVSSYSA-N	0	0	150.181	0.395	10	30		ACEERN
CNC(=O)CSC1=CC(=O)CC1	300791440	344998924	/nfs/dbraw/zinc/99/89/24/344998924.db2.gz	YBOHKQZCYVRTGG-UHFFFAOYSA-N	0	0	185.248	0.712	10	30		ACEERN
C#CCNc1cnnn1CC	300796279	344999448	/nfs/dbraw/zinc/99/94/48/344999448.db2.gz	ZZKGNKBROPRLKM-UHFFFAOYSA-N	0	0	150.185	0.343	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCOC[C@@H]1C	300803367	344999875	/nfs/dbraw/zinc/99/98/75/344999875.db2.gz	FNBBILUQPPEPAL-YIZRAAEISA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)N[C@H](C)C#N	300803365	344999962	/nfs/dbraw/zinc/99/99/62/344999962.db2.gz	FNBBILUQPPEPAL-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCOC[C@@H]1C	300803361	344999990	/nfs/dbraw/zinc/99/99/90/344999990.db2.gz	FNBBILUQPPEPAL-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)N[C@H](C)C#N	300803363	345000111	/nfs/dbraw/zinc/00/01/11/345000111.db2.gz	FNBBILUQPPEPAL-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H]1COCC[C@]1(O)CC=O	300813582	345001189	/nfs/dbraw/zinc/00/11/89/345001189.db2.gz	ATJMVDLIEWMORN-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@@H]1COCC[C@]1(O)CC=O	300813580	345001268	/nfs/dbraw/zinc/00/12/68/345001268.db2.gz	ATJMVDLIEWMORN-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H]1COCC[C@@]1(O)CC=O	300813586	345001363	/nfs/dbraw/zinc/00/13/63/345001363.db2.gz	ATJMVDLIEWMORN-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@@H]1COCC[C@@]1(O)CC=O	300813584	345001378	/nfs/dbraw/zinc/00/13/78/345001378.db2.gz	ATJMVDLIEWMORN-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
C#C[C@@H](Nc1cnnn1C)C(C)C	300816612	345001617	/nfs/dbraw/zinc/00/16/17/345001617.db2.gz	FXBBJQFXKVTDIC-MRVPVSSYSA-N	0	0	178.239	0.885	10	30		ACEERN
CN(CCCO)c1ncccc1C#N	300818045	345001831	/nfs/dbraw/zinc/00/18/31/345001831.db2.gz	MIVVZRGVSZXLDM-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
C#C[C@H](Nc1cnnn1C)C(C)C	300816613	345001943	/nfs/dbraw/zinc/00/19/43/345001943.db2.gz	FXBBJQFXKVTDIC-QMMMGPOBSA-N	0	0	178.239	0.885	10	30		ACEERN
C=CCNC(=O)C(C)(F)F	300822889	345002296	/nfs/dbraw/zinc/00/22/96/345002296.db2.gz	AYLQMCZQAOAXFQ-UHFFFAOYSA-N	0	0	149.140	0.944	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCOC[C@@H]1C	300834396	345003571	/nfs/dbraw/zinc/00/35/71/345003571.db2.gz	IIIAJOVVBCPPDF-LPEHRKFASA-N	0	0	195.262	0.797	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCOC[C@@H]1C	300834391	345003595	/nfs/dbraw/zinc/00/35/95/345003595.db2.gz	IIIAJOVVBCPPDF-GUBZILKMSA-N	0	0	195.262	0.797	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCOC[C@H]1C	300834394	345003698	/nfs/dbraw/zinc/00/36/98/345003698.db2.gz	IIIAJOVVBCPPDF-KXUCPTDWSA-N	0	0	195.262	0.797	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCOC[C@H]1C	300834398	345003712	/nfs/dbraw/zinc/00/37/12/345003712.db2.gz	IIIAJOVVBCPPDF-UTLUCORTSA-N	0	0	195.262	0.797	10	30		ACEERN
CN(CCCO)c1cccc(C#N)n1	300831279	345003740	/nfs/dbraw/zinc/00/37/40/345003740.db2.gz	ORQJHAJCIXDAGX-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
CN(CCCO)C(=O)C(C)(C)C#N	300832878	345003752	/nfs/dbraw/zinc/00/37/52/345003752.db2.gz	OYUJRFDWSRALMX-UHFFFAOYSA-N	0	0	184.239	0.377	10	30		ACEERN
CN(CCCO)C(=O)C1(C#N)CCC1	300834587	345004196	/nfs/dbraw/zinc/00/41/96/345004196.db2.gz	PJTPSGPAJXBROW-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
C#C[C@@H](NC=O)C(C)C	300840204	345004275	/nfs/dbraw/zinc/00/42/75/345004275.db2.gz	DDLNDVDNOIWEHX-SSDOTTSWSA-N	0	0	125.171	0.390	10	30		ACEERN
C#C[C@H](NC=O)C(C)C	300840205	345004288	/nfs/dbraw/zinc/00/42/88/345004288.db2.gz	DDLNDVDNOIWEHX-ZETCQYMHSA-N	0	0	125.171	0.390	10	30		ACEERN
CC(C)n1ccc(N/C(N)=N/O)n1	300845794	345004663	/nfs/dbraw/zinc/00/46/63/345004663.db2.gz	GCVVFIACNVTEJJ-UHFFFAOYSA-N	0	0	183.215	0.580	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCOC[C@@H]1C	300846273	345004820	/nfs/dbraw/zinc/00/48/20/345004820.db2.gz	KYPCGVRLOQVOLI-UWVGGRQHSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCOC[C@H]1C	300846271	345004845	/nfs/dbraw/zinc/00/48/45/345004845.db2.gz	KYPCGVRLOQVOLI-NXEZZACHSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCOC[C@@H]1C	300846276	345004863	/nfs/dbraw/zinc/00/48/63/345004863.db2.gz	KYPCGVRLOQVOLI-VHSXEESVSA-N	0	0	195.262	0.799	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCOC[C@H]1C	300846278	345004871	/nfs/dbraw/zinc/00/48/71/345004871.db2.gz	KYPCGVRLOQVOLI-ZJUUUORDSA-N	0	0	195.262	0.799	10	30		ACEERN
C#C[C@@H](C(C)C)N1CCNC1=O	300851287	345005168	/nfs/dbraw/zinc/00/51/68/345005168.db2.gz	FIVBWWAZCYQVBW-QMMMGPOBSA-N	0	0	166.224	0.669	10	30		ACEERN
C#C[C@H](C(C)C)N1CCNC1=O	300851284	345005258	/nfs/dbraw/zinc/00/52/58/345005258.db2.gz	FIVBWWAZCYQVBW-MRVPVSSYSA-N	0	0	166.224	0.669	10	30		ACEERN
CCN[C@@]1(C#N)CC(=O)N2CCC[C@@H]21	300855797	345005889	/nfs/dbraw/zinc/00/58/89/345005889.db2.gz	OJVGLGLPIUEBQH-PSASIEDQSA-N	0	0	193.250	0.253	10	30		ACEERN
CCN[C@]1(C#N)CC(=O)N2CCC[C@H]21	300855803	345005965	/nfs/dbraw/zinc/00/59/65/345005965.db2.gz	OJVGLGLPIUEBQH-WPRPVWTQSA-N	0	0	193.250	0.253	10	30		ACEERN
CCN[C@@]1(C#N)CC(=O)N2CCC[C@H]21	300855801	345006108	/nfs/dbraw/zinc/00/61/08/345006108.db2.gz	OJVGLGLPIUEBQH-WCBMZHEXSA-N	0	0	193.250	0.253	10	30		ACEERN
CCn1ccc(N/C(N)=N/O)n1	300854357	345006012	/nfs/dbraw/zinc/00/60/12/345006012.db2.gz	HWSHKELHUZLMQJ-UHFFFAOYSA-N	0	0	169.188	0.019	10	30		ACEERN
CCN[C@]1(C#N)CC(=O)N2CCC[C@@H]21	300855799	345006072	/nfs/dbraw/zinc/00/60/72/345006072.db2.gz	OJVGLGLPIUEBQH-SCZZXKLOSA-N	0	0	193.250	0.253	10	30		ACEERN
CC(C)[C@@H](O)Cn1ccnc1C#N	300851530	345006147	/nfs/dbraw/zinc/00/61/47/345006147.db2.gz	HGNPSGHFJWLFTK-QMMMGPOBSA-N	0	0	179.223	0.772	10	30		ACEERN
CC(C)[C@H](O)Cn1ccnc1C#N	300851526	345006160	/nfs/dbraw/zinc/00/61/60/345006160.db2.gz	HGNPSGHFJWLFTK-MRVPVSSYSA-N	0	0	179.223	0.772	10	30		ACEERN
C[C@@H]1COCC[C@@H]1NC(=O)CC#N	300856101	345006264	/nfs/dbraw/zinc/00/62/64/345006264.db2.gz	MRSWMXCYRRXWKF-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1COCC[C@@H]1NC(=O)CC#N	300856104	345006445	/nfs/dbraw/zinc/00/64/45/345006445.db2.gz	MRSWMXCYRRXWKF-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H]1COCC[C@H]1NC(=O)CC#N	300856095	345006516	/nfs/dbraw/zinc/00/65/16/345006516.db2.gz	MRSWMXCYRRXWKF-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1COCC[C@H]1NC(=O)CC#N	300856098	345006681	/nfs/dbraw/zinc/00/66/81/345006681.db2.gz	MRSWMXCYRRXWKF-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1COCC[C@H]1C(=O)NCC#N	300865084	345007027	/nfs/dbraw/zinc/00/70/27/345007027.db2.gz	OOHDGZYOQYWFDC-JGVFFNPUSA-N	0	0	182.223	0.299	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)NCC#N	300865081	345007110	/nfs/dbraw/zinc/00/71/10/345007110.db2.gz	OOHDGZYOQYWFDC-HTQZYQBOSA-N	0	0	182.223	0.299	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)NCC#N	300865086	345007129	/nfs/dbraw/zinc/00/71/29/345007129.db2.gz	OOHDGZYOQYWFDC-SFYZADRCSA-N	0	0	182.223	0.299	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)NCC#N	300865088	345007162	/nfs/dbraw/zinc/00/71/62/345007162.db2.gz	OOHDGZYOQYWFDC-YUMQZZPRSA-N	0	0	182.223	0.299	10	30		ACEERN
C[C@@H]1COCC[C@H]1NC(=O)[C@H](C)C#N	300871913	345007541	/nfs/dbraw/zinc/00/75/41/345007541.db2.gz	PWUGPHKOOSLDMP-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COCC[C@@H]1NC(=O)[C@H](C)C#N	300871910	345007583	/nfs/dbraw/zinc/00/75/83/345007583.db2.gz	PWUGPHKOOSLDMP-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCOC[C@@H]1C	300871914	345007679	/nfs/dbraw/zinc/00/76/79/345007679.db2.gz	PWUGPHKOOSLDMP-VGMNWLOBSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCOC[C@@H]1C	300871912	345007750	/nfs/dbraw/zinc/00/77/50/345007750.db2.gz	PWUGPHKOOSLDMP-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCNC(=O)[C@H]1CCOC[C@H]1C	300881871	345008549	/nfs/dbraw/zinc/00/85/49/345008549.db2.gz	RYHSDTFAOLREMV-BDAKNGLRSA-N	0	0	181.235	0.408	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCOC[C@H]1C	300881877	345008578	/nfs/dbraw/zinc/00/85/78/345008578.db2.gz	RYHSDTFAOLREMV-RKDXNWHRSA-N	0	0	181.235	0.408	10	30		ACEERN
C=CCNc1ncncc1C(=O)OC	300883581	345008628	/nfs/dbraw/zinc/00/86/28/345008628.db2.gz	LTITZDDWCSLQNY-UHFFFAOYSA-N	0	0	193.206	0.861	10	30		ACEERN
Cc1cc(NC(=O)CCS)nn1C	300882369	345008657	/nfs/dbraw/zinc/00/86/57/345008657.db2.gz	AHJXTSGWYRQYTE-UHFFFAOYSA-N	0	0	199.279	0.987	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCOC[C@@H]1C	300881873	345008709	/nfs/dbraw/zinc/00/87/09/345008709.db2.gz	RYHSDTFAOLREMV-DTWKUNHWSA-N	0	0	181.235	0.408	10	30		ACEERN
CN(CCCO)c1cnc(C#N)cn1	300879542	345008787	/nfs/dbraw/zinc/00/87/87/345008787.db2.gz	YZHAAHACZLDQBB-UHFFFAOYSA-N	0	0	192.222	0.167	10	30		ACEERN
C#CCNC(=O)[C@H]1CCOC[C@@H]1C	300881875	345008829	/nfs/dbraw/zinc/00/88/29/345008829.db2.gz	RYHSDTFAOLREMV-IUCAKERBSA-N	0	0	181.235	0.408	10	30		ACEERN
Cc1cc([N+](=O)[O-])nn1CC#N	300888655	345009099	/nfs/dbraw/zinc/00/90/99/345009099.db2.gz	OCKOMPXDHDMQLH-UHFFFAOYSA-N	0	0	166.140	0.623	10	30		ACEERN
C#C[C@@H](NC#N)C(C)C	300887928	345009192	/nfs/dbraw/zinc/00/91/92/345009192.db2.gz	JOJAAEVXSTVHQR-SSDOTTSWSA-N	0	0	122.171	0.715	10	30		ACEERN
CCn1ccc(NCC#N)n1	300886268	345009290	/nfs/dbraw/zinc/00/92/90/345009290.db2.gz	NRGREYHIMRGTRM-UHFFFAOYSA-N	0	0	150.185	0.838	10	30		ACEERN
C#C[C@H](NC#N)C(C)C	300887932	345009297	/nfs/dbraw/zinc/00/92/97/345009297.db2.gz	JOJAAEVXSTVHQR-ZETCQYMHSA-N	0	0	122.171	0.715	10	30		ACEERN
C#C[C@H](NC(=O)CS)C(C)C	300886240	345009310	/nfs/dbraw/zinc/00/93/10/345009310.db2.gz	JKBNCWHCJJNZTL-ZETCQYMHSA-N	0	0	171.265	0.690	10	30		ACEERN
C#C[C@@H](NC(=O)CS)C(C)C	300886238	345009338	/nfs/dbraw/zinc/00/93/38/345009338.db2.gz	JKBNCWHCJJNZTL-SSDOTTSWSA-N	0	0	171.265	0.690	10	30		ACEERN
C#CCNc1cc(C)n(C)n1	300892171	345009656	/nfs/dbraw/zinc/00/96/56/345009656.db2.gz	OQXAUJFEOJGUIG-UHFFFAOYSA-N	0	0	149.197	0.774	10	30		ACEERN
C#C[C@H](C(C)C)N1CCC(=O)NC1=O	300889872	345009763	/nfs/dbraw/zinc/00/97/63/345009763.db2.gz	JTHFBFKESYRSQD-MRVPVSSYSA-N	0	0	194.234	0.586	10	30		ACEERN
C#C[C@@H](C(C)C)N1CCC(=O)NC1=O	300889874	345009852	/nfs/dbraw/zinc/00/98/52/345009852.db2.gz	JTHFBFKESYRSQD-QMMMGPOBSA-N	0	0	194.234	0.586	10	30		ACEERN
C#C[C@H](NCC#N)C(C)C	300893451	345010231	/nfs/dbraw/zinc/01/02/31/345010231.db2.gz	KCQBYUKJWVUNHQ-QMMMGPOBSA-N	0	0	136.198	0.757	10	30		ACEERN
COc1cc(C(=O)[C@H](C)C#N)nn1C	300894181	345010267	/nfs/dbraw/zinc/01/02/67/345010267.db2.gz	BZTDZIMVSGDEEW-ZCFIWIBFSA-N	0	0	193.206	0.771	10	30		ACEERN
C#C[C@@H](NCC#N)C(C)C	300893448	345010333	/nfs/dbraw/zinc/01/03/33/345010333.db2.gz	KCQBYUKJWVUNHQ-MRVPVSSYSA-N	0	0	136.198	0.757	10	30		ACEERN
COc1cc(C(=O)[C@@H](C)C#N)nn1C	300894178	345010454	/nfs/dbraw/zinc/01/04/54/345010454.db2.gz	BZTDZIMVSGDEEW-LURJTMIESA-N	0	0	193.206	0.771	10	30		ACEERN
C[C@H]1COCC[C@H]1NCC#N	300902349	345010651	/nfs/dbraw/zinc/01/06/51/345010651.db2.gz	WIAFOEZXQWBUPU-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
N/C(=N/O)Nc1ccc2c(c1)COC2	300902355	345010678	/nfs/dbraw/zinc/01/06/78/345010678.db2.gz	LVXPQJJZVOBMDZ-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
C[C@@H]1COCC[C@H]1NCC#N	300902346	345010734	/nfs/dbraw/zinc/01/07/34/345010734.db2.gz	WIAFOEZXQWBUPU-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H]1COCC[C@@H]1NCC#N	300902354	345010823	/nfs/dbraw/zinc/01/08/23/345010823.db2.gz	WIAFOEZXQWBUPU-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@@H]1COCC[C@@H]1NCC#N	300902352	345010874	/nfs/dbraw/zinc/01/08/74/345010874.db2.gz	WIAFOEZXQWBUPU-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CCn1ccc(NC(=O)CS)n1	300906253	345011840	/nfs/dbraw/zinc/01/18/40/345011840.db2.gz	QZSSBSCMXSPYQB-UHFFFAOYSA-N	0	0	185.252	0.771	10	30		ACEERN
C#CCOc1cc(C)c(N)cn1	300913422	345012556	/nfs/dbraw/zinc/01/25/56/345012556.db2.gz	FPRDZSJPPSANBA-UHFFFAOYSA-N	0	0	162.192	0.984	10	30		ACEERN
C#C[C@H](C(C)C)N1CC(=O)CC1=O	300914962	345012680	/nfs/dbraw/zinc/01/26/80/345012680.db2.gz	YPQPLLBZXOIKPY-SECBINFHSA-N	0	0	179.219	0.446	10	30		ACEERN
Cc1cc(NCC#N)nn1C	300911372	345012693	/nfs/dbraw/zinc/01/26/93/345012693.db2.gz	RUCIQGCJJMYGFS-UHFFFAOYSA-N	0	0	150.185	0.664	10	30		ACEERN
COc1cc(N[C@@H](C)C#N)nn1C	300915860	345013033	/nfs/dbraw/zinc/01/30/33/345013033.db2.gz	GBQWKNQBWNYOID-LURJTMIESA-N	0	0	180.211	0.753	10	30		ACEERN
C#C[C@@H](C(C)C)N1CC(=O)CC1=O	300914963	345013184	/nfs/dbraw/zinc/01/31/84/345013184.db2.gz	YPQPLLBZXOIKPY-VIFPVBQESA-N	0	0	179.219	0.446	10	30		ACEERN
COc1cc(N[C@H](C)C#N)nn1C	300915861	345013249	/nfs/dbraw/zinc/01/32/49/345013249.db2.gz	GBQWKNQBWNYOID-ZCFIWIBFSA-N	0	0	180.211	0.753	10	30		ACEERN
COc1cc(F)cc(N/C(N)=N/O)c1	300921178	345013628	/nfs/dbraw/zinc/01/36/28/345013628.db2.gz	YLSKYHHFMJYPCQ-UHFFFAOYSA-N	0	0	199.185	0.950	10	30		ACEERN
C#C[C@@H](C(C)C)N1CCC(=O)C1=O	300921804	345013633	/nfs/dbraw/zinc/01/36/33/345013633.db2.gz	MYOZRGQZWWGWIH-QMMMGPOBSA-N	0	0	179.219	0.446	10	30		ACEERN
C#C[C@@H](C(C)C)n1cn[nH]c1=O	300925672	345013719	/nfs/dbraw/zinc/01/37/19/345013719.db2.gz	NHCHKMUTQGIVIB-ZETCQYMHSA-N	0	0	165.196	0.402	10	30		ACEERN
C#C[C@H](C(C)C)N1CCC(=O)C1=O	300921801	345013791	/nfs/dbraw/zinc/01/37/91/345013791.db2.gz	MYOZRGQZWWGWIH-MRVPVSSYSA-N	0	0	179.219	0.446	10	30		ACEERN
C#C[C@H](C(C)C)n1cn[nH]c1=O	300925670	345013840	/nfs/dbraw/zinc/01/38/40/345013840.db2.gz	NHCHKMUTQGIVIB-SSDOTTSWSA-N	0	0	165.196	0.402	10	30		ACEERN
COc1cc(NCC#N)nn1C	300930531	345014906	/nfs/dbraw/zinc/01/49/06/345014906.db2.gz	ILLFQWVDSNKHJN-UHFFFAOYSA-N	0	0	166.184	0.364	10	30		ACEERN
C#CC(=O)[C@@H]1CCOC[C@@H]1C	300940850	345015950	/nfs/dbraw/zinc/01/59/50/345015950.db2.gz	DPMJKJINNVCTLM-JGVFFNPUSA-N	0	0	152.193	0.861	10	30		ACEERN
C#CC(=O)[C@H]1CCOC[C@@H]1C	300940854	345015979	/nfs/dbraw/zinc/01/59/79/345015979.db2.gz	DPMJKJINNVCTLM-YUMQZZPRSA-N	0	0	152.193	0.861	10	30		ACEERN
C=CCCN[C@H](C=C)C(=O)OC	300939431	345016037	/nfs/dbraw/zinc/01/60/37/345016037.db2.gz	DFIPOAJOHWNZIF-MRVPVSSYSA-N	0	0	169.224	0.880	10	30		ACEERN
C=CCCN[C@@H](C=C)C(=O)OC	300939434	345016085	/nfs/dbraw/zinc/01/60/85/345016085.db2.gz	DFIPOAJOHWNZIF-QMMMGPOBSA-N	0	0	169.224	0.880	10	30		ACEERN
C=C[C@H](NC(C)C)C(=O)OC	300940362	345016108	/nfs/dbraw/zinc/01/61/08/345016108.db2.gz	DJXAYBGFKHTEPH-ZETCQYMHSA-N	0	0	157.213	0.712	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)CCCO	300940349	345016185	/nfs/dbraw/zinc/01/61/85/345016185.db2.gz	DJQYAHKPAOUSRO-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
C#CC(=O)[C@H]1CCOC[C@H]1C	300940852	345016230	/nfs/dbraw/zinc/01/62/30/345016230.db2.gz	DPMJKJINNVCTLM-SFYZADRCSA-N	0	0	152.193	0.861	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)CCCO	300940346	345016255	/nfs/dbraw/zinc/01/62/55/345016255.db2.gz	DJQYAHKPAOUSRO-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
C#CC(=O)[C@@H]1CCOC[C@H]1C	300940848	345016281	/nfs/dbraw/zinc/01/62/81/345016281.db2.gz	DPMJKJINNVCTLM-HTQZYQBOSA-N	0	0	152.193	0.861	10	30		ACEERN
C=C[C@@H](NC(C)C)C(=O)OC	300940359	345016306	/nfs/dbraw/zinc/01/63/06/345016306.db2.gz	DJXAYBGFKHTEPH-SSDOTTSWSA-N	0	0	157.213	0.712	10	30		ACEERN
Cc1cc(C(=NN)NC2CC2)nn1C	300941549	345016705	/nfs/dbraw/zinc/01/67/05/345016705.db2.gz	SFLBTBDTDMIITG-UHFFFAOYSA-N	0	0	193.254	0.101	10	30		ACEERN
C=C[C@@H](NCCC)C(=O)OC	300946841	345017284	/nfs/dbraw/zinc/01/72/84/345017284.db2.gz	FINZYLDPGRFUCM-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C[C@H](NCCC)C(=O)OC	300946846	345017364	/nfs/dbraw/zinc/01/73/64/345017364.db2.gz	FINZYLDPGRFUCM-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=C[C@@H](S)C(=O)OC	300956847	345018185	/nfs/dbraw/zinc/01/81/85/345018185.db2.gz	FXLDJBVWMQOPMC-SCSAIBSYSA-N	0	0	132.184	0.644	10	30		ACEERN
Cn1nncc1N1CCCC[C@@H]1C=O	300957253	345018314	/nfs/dbraw/zinc/01/83/14/345018314.db2.gz	OZXMDJPRBPCLQB-MRVPVSSYSA-N	0	0	194.238	0.373	10	30		ACEERN
C=C[C@H](S)C(=O)OC	300956846	345018366	/nfs/dbraw/zinc/01/83/66/345018366.db2.gz	FXLDJBVWMQOPMC-BYPYZUCNSA-N	0	0	132.184	0.644	10	30		ACEERN
CN(C)[C@]1(C#N)CC(=O)N2CCC[C@H]21	300960275	345018815	/nfs/dbraw/zinc/01/88/15/345018815.db2.gz	GEZWYLOSTGZUQG-WPRPVWTQSA-N	0	0	193.250	0.205	10	30		ACEERN
CN(C)[C@]1(C#N)CC(=O)N2CCC[C@@H]21	300960273	345018842	/nfs/dbraw/zinc/01/88/42/345018842.db2.gz	GEZWYLOSTGZUQG-SCZZXKLOSA-N	0	0	193.250	0.205	10	30		ACEERN
C#C[C@H](Nc1n[nH]c(N)n1)C(C)C	300959124	345018852	/nfs/dbraw/zinc/01/88/52/345018852.db2.gz	QQUOTICOCKDLJX-LURJTMIESA-N	0	0	179.227	0.457	10	30		ACEERN
CN(C)[C@@]1(C#N)CC(=O)N2CCC[C@H]21	300960274	345018969	/nfs/dbraw/zinc/01/89/69/345018969.db2.gz	GEZWYLOSTGZUQG-WCBMZHEXSA-N	0	0	193.250	0.205	10	30		ACEERN
CN(C)[C@@]1(C#N)CC(=O)N2CCC[C@@H]21	300960272	345019020	/nfs/dbraw/zinc/01/90/20/345019020.db2.gz	GEZWYLOSTGZUQG-PSASIEDQSA-N	0	0	193.250	0.205	10	30		ACEERN
C#C[C@@H](Nc1n[nH]c(N)n1)C(C)C	300959126	345019066	/nfs/dbraw/zinc/01/90/66/345019066.db2.gz	QQUOTICOCKDLJX-ZCFIWIBFSA-N	0	0	179.227	0.457	10	30		ACEERN
C[C@@H]1COCC[C@@H]1N[C@H](C)C#N	300963971	345019296	/nfs/dbraw/zinc/01/92/96/345019296.db2.gz	GNVPWMVQGHLXLF-HLTSFMKQSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1COCC[C@H]1N[C@H](C)C#N	300963972	345019327	/nfs/dbraw/zinc/01/93/27/345019327.db2.gz	GNVPWMVQGHLXLF-IWSPIJDZSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCOC[C@@H]1C	300963973	345019367	/nfs/dbraw/zinc/01/93/67/345019367.db2.gz	GNVPWMVQGHLXLF-YIZRAAEISA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCOC[C@@H]1C	300963970	345019422	/nfs/dbraw/zinc/01/94/22/345019422.db2.gz	GNVPWMVQGHLXLF-DJLDLDEBSA-N	0	0	168.240	0.913	10	30		ACEERN
C#C[C@H](C)Nc1cc(OC)n(C)n1	300969741	345019933	/nfs/dbraw/zinc/01/99/33/345019933.db2.gz	PJDXVJYDMWQBAX-ZETCQYMHSA-N	0	0	179.223	0.862	10	30		ACEERN
Cc1cc(C(=O)C(C#N)C#N)nn1C	300976846	345020709	/nfs/dbraw/zinc/02/07/09/345020709.db2.gz	XVIPUOMFZZMVSK-UHFFFAOYSA-N	0	0	188.190	0.575	10	30		ACEERN
C#C[C@H](O)c1ncc(Cl)n1C	300976305	345020843	/nfs/dbraw/zinc/02/08/43/345020843.db2.gz	HQSKFMUKMAOUBU-YFKPBYRVSA-N	0	0	170.599	0.740	10	30		ACEERN
C#C[C@@H](O)c1ncc(Cl)n1C	300976304	345020966	/nfs/dbraw/zinc/02/09/66/345020966.db2.gz	HQSKFMUKMAOUBU-RXMQYKEDSA-N	0	0	170.599	0.740	10	30		ACEERN
C#C[C@@H](N)c1cc(OC)n(C)n1	300981809	345021372	/nfs/dbraw/zinc/02/13/72/345021372.db2.gz	SCBPHOLVGXXVGO-ZCFIWIBFSA-N	0	0	165.196	0.062	10	30		ACEERN
C#C[C@H](N)c1cc(OC)n(C)n1	300981806	345021472	/nfs/dbraw/zinc/02/14/72/345021472.db2.gz	SCBPHOLVGXXVGO-LURJTMIESA-N	0	0	165.196	0.062	10	30		ACEERN
Cn1nncc1N1CCC(C=O)CC1	300982291	345021794	/nfs/dbraw/zinc/02/17/94/345021794.db2.gz	SEKBPGGWPNNCOC-UHFFFAOYSA-N	0	0	194.238	0.230	10	30		ACEERN
COC(=O)C#C[C@@H]1CCOC[C@@H]1C	300985395	345022097	/nfs/dbraw/zinc/02/20/97/345022097.db2.gz	IRYCCUGXTRBBIE-DTWKUNHWSA-N	0	0	182.219	0.835	10	30		ACEERN
COC(=O)C#C[C@H]1CCOC[C@H]1C	300985393	345022212	/nfs/dbraw/zinc/02/22/12/345022212.db2.gz	IRYCCUGXTRBBIE-BDAKNGLRSA-N	0	0	182.219	0.835	10	30		ACEERN
COC(=O)C#C[C@H]1CCOC[C@@H]1C	300985397	345022286	/nfs/dbraw/zinc/02/22/86/345022286.db2.gz	IRYCCUGXTRBBIE-IUCAKERBSA-N	0	0	182.219	0.835	10	30		ACEERN
COC(=O)C#C[C@@H]1CCOC[C@H]1C	300985398	345022318	/nfs/dbraw/zinc/02/23/18/345022318.db2.gz	IRYCCUGXTRBBIE-RKDXNWHRSA-N	0	0	182.219	0.835	10	30		ACEERN
Cc1cc(NC(=O)[C@H](C)S)nn1C	300991612	345022552	/nfs/dbraw/zinc/02/25/52/345022552.db2.gz	VHTLPSDJEACSDX-LURJTMIESA-N	0	0	199.279	0.985	10	30		ACEERN
Cc1cc(NC(=O)[C@@H](C)S)nn1C	300991615	345022609	/nfs/dbraw/zinc/02/26/09/345022609.db2.gz	VHTLPSDJEACSDX-ZCFIWIBFSA-N	0	0	199.279	0.985	10	30		ACEERN
C#CC(=O)c1cc(OC)n(C)n1	300994850	345023044	/nfs/dbraw/zinc/02/30/44/345023044.db2.gz	WCAIANGVJMPZNO-UHFFFAOYSA-N	0	0	164.164	0.245	10	30		ACEERN
C#C[C@@H](C(C)C)N1CCC(=O)C1	301001897	345023949	/nfs/dbraw/zinc/02/39/49/345023949.db2.gz	XGHQZFHJJKMSKD-JTQLQIEISA-N	0	0	165.236	0.919	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)C(C#N)C#N	301002682	345023967	/nfs/dbraw/zinc/02/39/67/345023967.db2.gz	KUKNMAOXEKODOA-VXNVDRBHSA-N	0	0	192.218	0.891	10	30		ACEERN
N/C(=N/O)Nc1cncc(F)c1	301001591	345024048	/nfs/dbraw/zinc/02/40/48/345024048.db2.gz	XZSQSLCACRJRLA-UHFFFAOYSA-N	0	0	170.147	0.337	10	30		ACEERN
C#C[C@H](C(C)C)N1CCC(=O)C1	301001898	345024071	/nfs/dbraw/zinc/02/40/71/345024071.db2.gz	XGHQZFHJJKMSKD-SNVBAGLBSA-N	0	0	165.236	0.919	10	30		ACEERN
C[C@H]1COCC[C@H]1C(=O)C(C#N)C#N	301002678	345024134	/nfs/dbraw/zinc/02/41/34/345024134.db2.gz	KUKNMAOXEKODOA-IONNQARKSA-N	0	0	192.218	0.891	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)C(C#N)C#N	301002675	345024270	/nfs/dbraw/zinc/02/42/70/345024270.db2.gz	KUKNMAOXEKODOA-CBAPKCEASA-N	0	0	192.218	0.891	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)C(C#N)C#N	301002671	345024323	/nfs/dbraw/zinc/02/43/23/345024323.db2.gz	KUKNMAOXEKODOA-APPZFPTMSA-N	0	0	192.218	0.891	10	30		ACEERN
C#C[C@H](C(C)C)N1C(=O)CNC1=O	300999887	345024344	/nfs/dbraw/zinc/02/43/44/345024344.db2.gz	WXCQBXBMJOGODG-SSDOTTSWSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@@H](C(C)C)N1C(=O)CNC1=O	300999891	345024348	/nfs/dbraw/zinc/02/43/48/345024348.db2.gz	WXCQBXBMJOGODG-ZETCQYMHSA-N	0	0	180.207	0.196	10	30		ACEERN
COc1cc(C(=O)CC#N)nn1C	301008865	345025067	/nfs/dbraw/zinc/02/50/67/345025067.db2.gz	ZSRMRUHHHNOCGH-UHFFFAOYSA-N	0	0	179.179	0.525	10	30		ACEERN
C[C@H]1COCC[C@]1(C#N)N(C)C	301007332	345025093	/nfs/dbraw/zinc/02/50/93/345025093.db2.gz	LMQADESXPSULSV-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H]1COCC[C@@]1(C#N)N(C)C	301007335	345025182	/nfs/dbraw/zinc/02/51/82/345025182.db2.gz	LMQADESXPSULSV-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@@H]1COCC[C@]1(C#N)N(C)C	301007338	345025189	/nfs/dbraw/zinc/02/51/89/345025189.db2.gz	LMQADESXPSULSV-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@@H]1COCC[C@@]1(C#N)N(C)C	301007328	345025212	/nfs/dbraw/zinc/02/52/12/345025212.db2.gz	LMQADESXPSULSV-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
C=C[C@H](N[C@@H]1C[C@H]1C)C(=O)OC	301011171	345025835	/nfs/dbraw/zinc/02/58/35/345025835.db2.gz	GFJUSRIJYUJHCM-GJMOJQLCSA-N	0	0	169.224	0.712	10	30		ACEERN
C#C[C@H](C(C)C)N1CC(=O)NC1=O	301012609	345025859	/nfs/dbraw/zinc/02/58/59/345025859.db2.gz	ZAUHZEFRXLAMHH-SSDOTTSWSA-N	0	0	180.207	0.196	10	30		ACEERN
C#C[C@H](Nc1nnnn1C)C(C)C	301013253	345025983	/nfs/dbraw/zinc/02/59/83/345025983.db2.gz	ZDUFEZMWLITFIF-ZETCQYMHSA-N	0	0	179.227	0.280	10	30		ACEERN
C#C[C@@H](Nc1nnnn1C)C(C)C	301013252	345026032	/nfs/dbraw/zinc/02/60/32/345026032.db2.gz	ZDUFEZMWLITFIF-SSDOTTSWSA-N	0	0	179.227	0.280	10	30		ACEERN
C#C[C@@H](C(C)C)N1CC(=O)NC1=O	301012610	345026037	/nfs/dbraw/zinc/02/60/37/345026037.db2.gz	ZAUHZEFRXLAMHH-ZETCQYMHSA-N	0	0	180.207	0.196	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCOC[C@H]1C	301015616	345026314	/nfs/dbraw/zinc/02/63/14/345026314.db2.gz	MPJCHEBJMCFGNZ-UTLUCORTSA-N	0	0	182.267	0.514	10	30		ACEERN
C[C@@H]1COCC[C@@H]1NC(=O)CS	301015568	345026326	/nfs/dbraw/zinc/02/63/26/345026326.db2.gz	MOLCHALJOWUKHA-RQJHMYQMSA-N	0	0	189.280	0.457	10	30		ACEERN
C#C[C@H](C(C)C)N1C[C@@H](O)CC1=O	301015253	345026416	/nfs/dbraw/zinc/02/64/16/345026416.db2.gz	ZMPWKWKUCWQSQQ-DTWKUNHWSA-N	0	0	181.235	0.237	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCOC[C@H]1C	301015614	345026426	/nfs/dbraw/zinc/02/64/26/345026426.db2.gz	MPJCHEBJMCFGNZ-BBBLOLIVSA-N	0	0	182.267	0.514	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CCOC[C@@H]1C	301015615	345026439	/nfs/dbraw/zinc/02/64/39/345026439.db2.gz	MPJCHEBJMCFGNZ-GUBZILKMSA-N	0	0	182.267	0.514	10	30		ACEERN
C#C[C@H](C(C)C)N1C[C@H](O)CC1=O	301015257	345026480	/nfs/dbraw/zinc/02/64/80/345026480.db2.gz	ZMPWKWKUCWQSQQ-RKDXNWHRSA-N	0	0	181.235	0.237	10	30		ACEERN
C[C@H]1COCC[C@H]1NC(=O)CS	301015566	345026512	/nfs/dbraw/zinc/02/65/12/345026512.db2.gz	MOLCHALJOWUKHA-NKWVEPMBSA-N	0	0	189.280	0.457	10	30		ACEERN
C#C[C@@H](C(C)C)N1C[C@H](O)CC1=O	301015251	345026544	/nfs/dbraw/zinc/02/65/44/345026544.db2.gz	ZMPWKWKUCWQSQQ-BDAKNGLRSA-N	0	0	181.235	0.237	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CCOC[C@@H]1C	301015613	345026560	/nfs/dbraw/zinc/02/65/60/345026560.db2.gz	MPJCHEBJMCFGNZ-AEJSXWLSSA-N	0	0	182.267	0.514	10	30		ACEERN
C#C[C@@H](C(C)C)N1C[C@@H](O)CC1=O	301015255	345026568	/nfs/dbraw/zinc/02/65/68/345026568.db2.gz	ZMPWKWKUCWQSQQ-IUCAKERBSA-N	0	0	181.235	0.237	10	30		ACEERN
C[C@H](C#N)[C@@]1(O)CCOC[C@H]1C	301016110	345026579	/nfs/dbraw/zinc/02/65/79/345026579.db2.gz	MRBRMZXPJLTKEG-HLTSFMKQSA-N	0	0	169.224	0.934	10	30		ACEERN
C#CCN[C@]1(C#N)CCOC[C@@H]1C	301017919	345027038	/nfs/dbraw/zinc/02/70/38/345027038.db2.gz	MYBQYNSDXFOCRD-UWVGGRQHSA-N	0	0	178.235	0.528	10	30		ACEERN
C#CCN[C@@]1(C#N)CCOC[C@@H]1C	301017920	345027251	/nfs/dbraw/zinc/02/72/51/345027251.db2.gz	MYBQYNSDXFOCRD-VHSXEESVSA-N	0	0	178.235	0.528	10	30		ACEERN
C#CCN[C@]1(C#N)CCOC[C@H]1C	301017921	345027283	/nfs/dbraw/zinc/02/72/83/345027283.db2.gz	MYBQYNSDXFOCRD-ZJUUUORDSA-N	0	0	178.235	0.528	10	30		ACEERN
C[C@@H]1COCC[C@]12CO2	301029307	345029075	/nfs/dbraw/zinc/02/90/75/345029075.db2.gz	QQSKJQGMJHNUEK-RQJHMYQMSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@@H]1COCC[C@@]12CO2	301029305	345029130	/nfs/dbraw/zinc/02/91/30/345029130.db2.gz	QQSKJQGMJHNUEK-RNFRBKRXSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@H]1COCC[C@@]12CO2	301029303	345029164	/nfs/dbraw/zinc/02/91/64/345029164.db2.gz	QQSKJQGMJHNUEK-NKWVEPMBSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@H]1COCC[C@]12CO2	301029302	345029271	/nfs/dbraw/zinc/02/92/71/345029271.db2.gz	QQSKJQGMJHNUEK-BQBZGAKWSA-N	0	0	128.171	0.812	10	30		ACEERN
CC(=O)/C=C1/CC(=O)N2CCC[C@H]12	301032909	345029598	/nfs/dbraw/zinc/02/95/98/345029598.db2.gz	SCYPBJXCVPEQAV-BZJXQOFCSA-N	0	0	179.219	0.897	10	30		ACEERN
CN[C@@]1(C#N)CCOC[C@H]1C	301031021	345029604	/nfs/dbraw/zinc/02/96/04/345029604.db2.gz	RJAUHCFBYRJQDD-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@]1(C#N)CCOC[C@@H]1C	301031024	345029690	/nfs/dbraw/zinc/02/96/90/345029690.db2.gz	RJAUHCFBYRJQDD-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@@]1(C#N)CCOC[C@@H]1C	301031022	345029822	/nfs/dbraw/zinc/02/98/22/345029822.db2.gz	RJAUHCFBYRJQDD-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CN[C@]1(C#N)CCOC[C@H]1C	301031023	345029964	/nfs/dbraw/zinc/02/99/64/345029964.db2.gz	RJAUHCFBYRJQDD-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCOC[C@@H]1C	301034170	345030437	/nfs/dbraw/zinc/03/04/37/345030437.db2.gz	SQOKUFZRHPXQHK-CIUDSAMLSA-N	0	0	168.240	0.124	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCOC[C@H]1C	301034177	345030569	/nfs/dbraw/zinc/03/05/69/345030569.db2.gz	SQOKUFZRHPXQHK-VGMNWLOBSA-N	0	0	168.240	0.124	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCOC[C@H]1C	301034174	345030576	/nfs/dbraw/zinc/03/05/76/345030576.db2.gz	SQOKUFZRHPXQHK-HLTSFMKQSA-N	0	0	168.240	0.124	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCOC[C@@H]1C	301034181	345030588	/nfs/dbraw/zinc/03/05/88/345030588.db2.gz	SQOKUFZRHPXQHK-YIZRAAEISA-N	0	0	168.240	0.124	10	30		ACEERN
CCN[C@@]1(C#N)CCOC[C@H]1C	301039563	345031608	/nfs/dbraw/zinc/03/16/08/345031608.db2.gz	VQMHFDQSMJVQOQ-RKDXNWHRSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@]1(C#N)CCOC[C@H]1C	301039560	345031640	/nfs/dbraw/zinc/03/16/40/345031640.db2.gz	VQMHFDQSMJVQOQ-BDAKNGLRSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@]1(C#N)CCOC[C@@H]1C	301039562	345031889	/nfs/dbraw/zinc/03/18/89/345031889.db2.gz	VQMHFDQSMJVQOQ-IUCAKERBSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@]1(C#N)CCOC[C@@H]1C	301039561	345031904	/nfs/dbraw/zinc/03/19/04/345031904.db2.gz	VQMHFDQSMJVQOQ-DTWKUNHWSA-N	0	0	168.240	0.915	10	30		ACEERN
C#C[C@H](O)[C@@H]1CCOC[C@H]1C	301041360	345032148	/nfs/dbraw/zinc/03/21/48/345032148.db2.gz	WMGNSFKJKUBMAX-HLTSFMKQSA-N	0	0	154.209	0.653	10	30		ACEERN
C#C[C@H](O)[C@H]1CCOC[C@H]1C	301041361	345032196	/nfs/dbraw/zinc/03/21/96/345032196.db2.gz	WMGNSFKJKUBMAX-VGMNWLOBSA-N	0	0	154.209	0.653	10	30		ACEERN
C#C[C@H](O)[C@@H]1CCOC[C@@H]1C	301041362	345032285	/nfs/dbraw/zinc/03/22/85/345032285.db2.gz	WMGNSFKJKUBMAX-YIZRAAEISA-N	0	0	154.209	0.653	10	30		ACEERN
C#C[C@H](O)[C@H]1CCOC[C@@H]1C	301041359	345032388	/nfs/dbraw/zinc/03/23/88/345032388.db2.gz	WMGNSFKJKUBMAX-CIUDSAMLSA-N	0	0	154.209	0.653	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](C1)O2	301044524	345033264	/nfs/dbraw/zinc/03/32/64/345033264.db2.gz	MOUMNVFPUWWPPF-YIZRAAEISA-N	0	0	197.234	0.489	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H]2CC[C@H](C1)O2	301044523	345033281	/nfs/dbraw/zinc/03/32/81/345033281.db2.gz	MOUMNVFPUWWPPF-HRDYMLBCSA-N	0	0	197.234	0.489	10	30		ACEERN
C=C[C@@]1(O)CCOC[C@@H]1C	301045447	345033320	/nfs/dbraw/zinc/03/33/20/345033320.db2.gz	YBADHOOHJVLXCM-JGVFFNPUSA-N	0	0	142.198	0.960	10	30		ACEERN
C=C[C@]1(O)CCOC[C@H]1C	301045448	345033391	/nfs/dbraw/zinc/03/33/91/345033391.db2.gz	YBADHOOHJVLXCM-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
C=C[C@]1(O)CCOC[C@@H]1C	301045449	345033456	/nfs/dbraw/zinc/03/34/56/345033456.db2.gz	YBADHOOHJVLXCM-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
C=C[C@@]1(O)CCOC[C@H]1C	301045446	345033612	/nfs/dbraw/zinc/03/36/12/345033612.db2.gz	YBADHOOHJVLXCM-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C=O	301046528	345033837	/nfs/dbraw/zinc/03/38/37/345033837.db2.gz	YMCPQFGAJBXQIO-RNFRBKRXSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@@H]1COCC[C@H]1C=O	301046529	345034184	/nfs/dbraw/zinc/03/41/84/345034184.db2.gz	YMCPQFGAJBXQIO-RQJHMYQMSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@H]1COCC[C@H]1C=O	301046526	345034220	/nfs/dbraw/zinc/03/42/20/345034220.db2.gz	YMCPQFGAJBXQIO-BQBZGAKWSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@H]1COCC[C@@H]1C=O	301046527	345034245	/nfs/dbraw/zinc/03/42/45/345034245.db2.gz	YMCPQFGAJBXQIO-NKWVEPMBSA-N	0	0	128.171	0.858	10	30		ACEERN
C[C@H]1CN(C[C@H]2CO2)C[C@H](C)O1	301053195	345034527	/nfs/dbraw/zinc/03/45/27/345034527.db2.gz	XSNUGTDPHXUKCZ-CIUDSAMLSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@H]1CN(C[C@H]2CO2)[C@H](C)CO1	301053683	345035265	/nfs/dbraw/zinc/03/52/65/345035265.db2.gz	YSRUIFVMPLUFPD-VGMNWLOBSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@H]1CN(C[C@H]2CO2)[C@@H](C)CO1	301053682	345035299	/nfs/dbraw/zinc/03/52/99/345035299.db2.gz	YSRUIFVMPLUFPD-CIUDSAMLSA-N	0	0	171.240	0.494	10	30		ACEERN
N#Cc1nccn1Cc1ncc[nH]1	306148029	345036286	/nfs/dbraw/zinc/03/62/86/345036286.db2.gz	AVKLJEQHHWOYBW-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
Cn1cncc1C(=O)C1=COCC1	306148492	345036714	/nfs/dbraw/zinc/03/67/14/345036714.db2.gz	CFAFDWYTPLPFDO-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
C[C@H](C#N)CN[C@H]1CCSC1=O	306148121	345036734	/nfs/dbraw/zinc/03/67/34/345036734.db2.gz	BHRZVZPGXDYNBE-RQJHMYQMSA-N	0	0	184.264	0.768	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cncnc1	306148473	345036746	/nfs/dbraw/zinc/03/67/46/345036746.db2.gz	BVWLIVLUILSXSM-ZETCQYMHSA-N	0	0	176.175	0.655	10	30		ACEERN
C[C@H](C#N)OC(=O)C1CC(=O)C1	306148176	345036757	/nfs/dbraw/zinc/03/67/57/345036757.db2.gz	BNUNTYCMBQPYEV-RXMQYKEDSA-N	0	0	167.164	0.421	10	30		ACEERN
C#C[C@H](C)NC(=O)C1(C)CC1	306148306	345036766	/nfs/dbraw/zinc/03/67/66/345036766.db2.gz	ATJSOKHABUKMIO-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cncnc1	306148472	345036773	/nfs/dbraw/zinc/03/67/73/345036773.db2.gz	BVWLIVLUILSXSM-SSDOTTSWSA-N	0	0	176.175	0.655	10	30		ACEERN
C[C@@H](C#N)OC(=O)C1CC(=O)C1	306148178	345036828	/nfs/dbraw/zinc/03/68/28/345036828.db2.gz	BNUNTYCMBQPYEV-YFKPBYRVSA-N	0	0	167.164	0.421	10	30		ACEERN
CC(C)(CO)NC(=O)C(F)(F)C#N	306148456	345036860	/nfs/dbraw/zinc/03/68/60/345036860.db2.gz	BSGJLEMHNMVHNI-UHFFFAOYSA-N	0	0	192.165	0.032	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1(C)CC1	306148305	345036926	/nfs/dbraw/zinc/03/69/26/345036926.db2.gz	ATJSOKHABUKMIO-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@H](C#N)CN[C@@H]1CCSC1=O	306148118	345036975	/nfs/dbraw/zinc/03/69/75/345036975.db2.gz	BHRZVZPGXDYNBE-RNFRBKRXSA-N	0	0	184.264	0.768	10	30		ACEERN
C[C@@H](C#N)CN[C@H]1CCSC1=O	306148113	345036978	/nfs/dbraw/zinc/03/69/78/345036978.db2.gz	BHRZVZPGXDYNBE-BQBZGAKWSA-N	0	0	184.264	0.768	10	30		ACEERN
C[C@@H](C#N)CN[C@@H]1CCSC1=O	306148115	345036980	/nfs/dbraw/zinc/03/69/80/345036980.db2.gz	BHRZVZPGXDYNBE-NKWVEPMBSA-N	0	0	184.264	0.768	10	30		ACEERN
C#CC(=O)N[C@H](C(F)F)C1CC1	306148546	345037232	/nfs/dbraw/zinc/03/72/32/345037232.db2.gz	CNRNPLHVDQMWBM-ZETCQYMHSA-N	0	0	173.162	0.780	10	30		ACEERN
C#CC(=O)N[C@@H](C(F)F)C1CC1	306148543	345037276	/nfs/dbraw/zinc/03/72/76/345037276.db2.gz	CNRNPLHVDQMWBM-SSDOTTSWSA-N	0	0	173.162	0.780	10	30		ACEERN
C#CC(=O)N1CCC(O)(CC)CC1	306148828	345037355	/nfs/dbraw/zinc/03/73/55/345037355.db2.gz	CJJSRQABLDWOSY-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C[C@@](O)(CC=O)C1=COCC1	306149047	345037867	/nfs/dbraw/zinc/03/78/67/345037867.db2.gz	ABSORHSCQLJEHP-MRVPVSSYSA-N	0	0	156.181	0.631	10	30		ACEERN
C[C@](O)(CC=O)C1=COCC1	306149055	345037895	/nfs/dbraw/zinc/03/78/95/345037895.db2.gz	ABSORHSCQLJEHP-QMMMGPOBSA-N	0	0	156.181	0.631	10	30		ACEERN
C#CC[C@@H](C)Nc1nnc(CO)s1	306149315	345038231	/nfs/dbraw/zinc/03/82/31/345038231.db2.gz	BVJGBGIQEOGTFZ-ZCFIWIBFSA-N	0	0	197.263	0.854	10	30		ACEERN
C#CC[C@H](C)Nc1nnc(CO)s1	306149300	345038402	/nfs/dbraw/zinc/03/84/02/345038402.db2.gz	BVJGBGIQEOGTFZ-LURJTMIESA-N	0	0	197.263	0.854	10	30		ACEERN
CC1(C)NC(=O)CC[C@@H]1NCC#N	306149320	345038307	/nfs/dbraw/zinc/03/83/07/345038307.db2.gz	DRTFETUCUXZUDM-ZETCQYMHSA-N	0	0	181.239	0.157	10	30		ACEERN
C#CC(=O)NCc1cc(Cl)cn1C	306149590	345038324	/nfs/dbraw/zinc/03/83/24/345038324.db2.gz	AKQLKWNVLDLLGK-UHFFFAOYSA-N	0	0	196.637	0.928	10	30		ACEERN
CC1(C)NC(=O)CC[C@H]1NCC#N	306149310	345038622	/nfs/dbraw/zinc/03/86/22/345038622.db2.gz	DRTFETUCUXZUDM-SSDOTTSWSA-N	0	0	181.239	0.157	10	30		ACEERN
CC#CC(=O)N[C@H](C)COC	306150047	345038978	/nfs/dbraw/zinc/03/89/78/345038978.db2.gz	CHDVRJWDSPWVSX-SSDOTTSWSA-N	0	0	155.197	0.161	10	30		ACEERN
CC(C)NC(=O)NC(=O)CS	306150255	345039398	/nfs/dbraw/zinc/03/93/98/345039398.db2.gz	CLPNDSMCPHONKT-UHFFFAOYSA-N	0	0	176.241	0.150	10	30		ACEERN
Cn1cc([C@H]2CC[C@@H](C=O)O2)nn1	306150629	345039689	/nfs/dbraw/zinc/03/96/89/345039689.db2.gz	CJBGLALTZOKNQZ-POYBYMJQSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1cc([C@H]2CC[C@H](C=O)O2)nn1	306150627	345039709	/nfs/dbraw/zinc/03/97/09/345039709.db2.gz	CJBGLALTZOKNQZ-HTRCEHHLSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1cc([C@@H]2CC[C@H](C=O)O2)nn1	306150631	345039789	/nfs/dbraw/zinc/03/97/89/345039789.db2.gz	CJBGLALTZOKNQZ-SVRRBLITSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1cc([C@@H]2CC[C@@H](C=O)O2)nn1	306150632	345039807	/nfs/dbraw/zinc/03/98/07/345039807.db2.gz	CJBGLALTZOKNQZ-XPUUQOCRSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1ccc(CNCC#N)c1	306150882	345040225	/nfs/dbraw/zinc/04/02/25/345040225.db2.gz	COAJPVCPEZDGDL-UHFFFAOYSA-N	0	0	149.197	0.638	10	30		ACEERN
CC[C@@](C)(C#N)N1C(=O)CNC1=O	306150868	345040301	/nfs/dbraw/zinc/04/03/01/345040301.db2.gz	FSKZJRLUNPIIAT-QMMMGPOBSA-N	0	0	181.195	0.230	10	30		ACEERN
CC[C@](C)(C#N)N1C(=O)CNC1=O	306150866	345040457	/nfs/dbraw/zinc/04/04/57/345040457.db2.gz	FSKZJRLUNPIIAT-MRVPVSSYSA-N	0	0	181.195	0.230	10	30		ACEERN
C=C(C)CC(=O)N1CCN(C)CC1	306150963	345040468	/nfs/dbraw/zinc/04/04/68/345040468.db2.gz	GBSGSPBXPQRMLQ-UHFFFAOYSA-N	0	0	182.267	0.727	10	30		ACEERN
C#C[C@H](N[C@@H]1CCOC1=O)C(C)(C)C	306151064	345040671	/nfs/dbraw/zinc/04/06/71/345040671.db2.gz	CYHIESPFPLKEOM-BDAKNGLRSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H](N[C@@H]1CCOC1=O)C(C)(C)C	306151073	345040813	/nfs/dbraw/zinc/04/08/13/345040813.db2.gz	CYHIESPFPLKEOM-RKDXNWHRSA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CCCN1C[C@@H](O)CO1	306151156	345040826	/nfs/dbraw/zinc/04/08/26/345040826.db2.gz	BQUDRGHPFCVCOP-MRVPVSSYSA-N	0	0	155.197	0.008	10	30		ACEERN
C#C[C@@H](N[C@H]1CCOC1=O)C(C)(C)C	306151067	345040842	/nfs/dbraw/zinc/04/08/42/345040842.db2.gz	CYHIESPFPLKEOM-DTWKUNHWSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@H](N[C@H]1CCOC1=O)C(C)(C)C	306151071	345040942	/nfs/dbraw/zinc/04/09/42/345040942.db2.gz	CYHIESPFPLKEOM-IUCAKERBSA-N	0	0	195.262	0.939	10	30		ACEERN
COC[C@@H](O)[C@@]1(C#N)CCCOC1	306151574	345041476	/nfs/dbraw/zinc/04/14/76/345041476.db2.gz	HHMZKUCPZUZXQH-RKDXNWHRSA-N	0	0	185.223	0.314	10	30		ACEERN
COC[C@H](O)[C@]1(C#N)CCCOC1	306151572	345041555	/nfs/dbraw/zinc/04/15/55/345041555.db2.gz	HHMZKUCPZUZXQH-IUCAKERBSA-N	0	0	185.223	0.314	10	30		ACEERN
COC[C@@H](O)[C@]1(C#N)CCCOC1	306151568	345041727	/nfs/dbraw/zinc/04/17/27/345041727.db2.gz	HHMZKUCPZUZXQH-BDAKNGLRSA-N	0	0	185.223	0.314	10	30		ACEERN
COC[C@H](O)[C@@]1(C#N)CCCOC1	306151570	345041752	/nfs/dbraw/zinc/04/17/52/345041752.db2.gz	HHMZKUCPZUZXQH-DTWKUNHWSA-N	0	0	185.223	0.314	10	30		ACEERN
COC(C)(C)CN1CCO[C@@H](C#N)C1	306151788	345042129	/nfs/dbraw/zinc/04/21/29/345042129.db2.gz	DIWKVXHQOMXGTI-VIFPVBQESA-N	0	0	198.266	0.636	10	30		ACEERN
COC(C)(C)CN1CCO[C@H](C#N)C1	306151786	345042138	/nfs/dbraw/zinc/04/21/38/345042138.db2.gz	DIWKVXHQOMXGTI-SECBINFHSA-N	0	0	198.266	0.636	10	30		ACEERN
Cc1nc(C#N)c(N)nc1NCCF	306151800	345042230	/nfs/dbraw/zinc/04/22/30/345042230.db2.gz	DJJYZARZSKIBPO-UHFFFAOYSA-N	0	0	195.201	0.620	10	30		ACEERN
Cc1ocnc1C(=O)N[C@@H](C)C#N	306152166	345042802	/nfs/dbraw/zinc/04/28/02/345042802.db2.gz	AGYZKCVWZLOJHV-YFKPBYRVSA-N	0	0	179.179	0.625	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1CC(=O)C1	306153124	345043688	/nfs/dbraw/zinc/04/36/88/345043688.db2.gz	HQNCIKCHGRADBK-ZCFIWIBFSA-N	0	0	165.192	0.103	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306153250	345043702	/nfs/dbraw/zinc/04/37/02/345043702.db2.gz	DUHFNYAHJQUZPO-CWKFCGSDSA-N	0	0	180.207	0.050	10	30		ACEERN
C#C[C@H](C)NC(=O)C1CC(=O)C1	306153121	345043830	/nfs/dbraw/zinc/04/38/30/345043830.db2.gz	HQNCIKCHGRADBK-LURJTMIESA-N	0	0	165.192	0.103	10	30		ACEERN
C#C[C@H](C)N(C)C(=S)NC	306153646	345044285	/nfs/dbraw/zinc/04/42/85/345044285.db2.gz	BTGOWHGEHVVQDH-LURJTMIESA-N	0	0	156.254	0.444	10	30		ACEERN
C#C[C@@H](C)N(C)C(=S)NC	306153653	345044414	/nfs/dbraw/zinc/04/44/14/345044414.db2.gz	BTGOWHGEHVVQDH-ZCFIWIBFSA-N	0	0	156.254	0.444	10	30		ACEERN
C#CCOn1nnc2ccccc21	306154556	345045377	/nfs/dbraw/zinc/04/53/77/345045377.db2.gz	HSXLDRWZOUMKNN-UHFFFAOYSA-N	0	0	173.175	0.493	10	30		ACEERN
C[C@H](O)CNC(=O)c1ccc(C#N)o1	306155750	345046614	/nfs/dbraw/zinc/04/66/14/345046614.db2.gz	KPFYDDQGIGWJAV-LURJTMIESA-N	0	0	194.190	0.262	10	30		ACEERN
Cc1nc(C(=O)N[C@H](C)C#N)co1	306157100	345047692	/nfs/dbraw/zinc/04/76/92/345047692.db2.gz	CXNIGNGLJNOXKX-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
N/N=C1/C(=O)Nc2cc(O)ccc21	306158163	345048224	/nfs/dbraw/zinc/04/82/24/345048224.db2.gz	DJXXDMZNFFAFTM-UHFFFAOYSA-N	0	0	177.163	0.007	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306158228	345048284	/nfs/dbraw/zinc/04/82/84/345048284.db2.gz	DUHFNYAHJQUZPO-HSNKUXOKSA-N	0	0	180.207	0.050	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H]2CC[C@@H]1O2	306158179	345048353	/nfs/dbraw/zinc/04/83/53/345048353.db2.gz	DMRLBOIAQDUMAV-HLTSFMKQSA-N	0	0	179.219	0.446	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1[C@H]2CCO[C@H]21	306158229	345048361	/nfs/dbraw/zinc/04/83/61/345048361.db2.gz	DUHFNYAHJQUZPO-LXGUWJNJSA-N	0	0	180.207	0.050	10	30		ACEERN
C[C@@H]1CC[C@@H]1NC(=O)CS	306158877	345048719	/nfs/dbraw/zinc/04/87/19/345048719.db2.gz	DQHBZZSGNLZNFP-RITPCOANSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H]1CC[C@@H]1NC(=O)CS	306158878	345048818	/nfs/dbraw/zinc/04/88/18/345048818.db2.gz	DQHBZZSGNLZNFP-WDSKDSINSA-N	0	0	159.254	0.831	10	30		ACEERN
C=CC(=O)CN1CCC1	306158863	345048822	/nfs/dbraw/zinc/04/88/22/345048822.db2.gz	DPKKTFARIZEYAU-UHFFFAOYSA-N	0	0	125.171	0.447	10	30		ACEERN
C(=N/n1cnnc1)\c1ccc[nH]1	306158813	345048873	/nfs/dbraw/zinc/04/88/73/345048873.db2.gz	AKGNWFVXEYAGGI-NYYWCZLTSA-N	0	0	161.168	0.488	10	30		ACEERN
C[C@H]1CC[C@H]1NC(=O)CS	306158874	345048882	/nfs/dbraw/zinc/04/88/82/345048882.db2.gz	DQHBZZSGNLZNFP-NTSWFWBYSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@@H]1CC[C@H]1NC(=O)CS	306158876	345048937	/nfs/dbraw/zinc/04/89/37/345048937.db2.gz	DQHBZZSGNLZNFP-PHDIDXHHSA-N	0	0	159.254	0.831	10	30		ACEERN
Cc1[nH]c(=O)ccc1C(N)=NO	306158909	345048943	/nfs/dbraw/zinc/04/89/43/345048943.db2.gz	FFECYLQENVRNGQ-UHFFFAOYSA-N	0	0	167.168	0.190	10	30		ACEERN
CCNC(=O)[C@H](S)CC	306159002	345049159	/nfs/dbraw/zinc/04/91/59/345049159.db2.gz	DTWVDPBTFHQWQU-RXMQYKEDSA-N	0	0	147.243	0.831	10	30		ACEERN
CCNC(=O)[C@@H](S)CC	306159009	345049240	/nfs/dbraw/zinc/04/92/40/345049240.db2.gz	DTWVDPBTFHQWQU-YFKPBYRVSA-N	0	0	147.243	0.831	10	30		ACEERN
CS1(C)=NCNC(=NC#N)N=1	306160003	345050385	/nfs/dbraw/zinc/05/03/85/345050385.db2.gz	FCMZUQQNMXIPLC-UHFFFAOYSA-N	0	0	171.229	0.165	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1cnccn1	306160582	345050885	/nfs/dbraw/zinc/05/08/85/345050885.db2.gz	MRDMNORTDSQYFF-SECBINFHSA-N	0	0	175.191	0.847	10	30		ACEERN
Cn1ncc(C(=O)C2=COCC2)n1	306160567	345051054	/nfs/dbraw/zinc/05/10/54/345051054.db2.gz	LMVXMQPSDPCOEW-UHFFFAOYSA-N	0	0	179.179	0.302	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1cnccn1	306160586	345051057	/nfs/dbraw/zinc/05/10/57/345051057.db2.gz	MRDMNORTDSQYFF-VIFPVBQESA-N	0	0	175.191	0.847	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1[C@H](C)C1(F)F	306160585	345051245	/nfs/dbraw/zinc/05/12/45/345051245.db2.gz	GAFXIPUHOZSBKN-HCWXCVPCSA-N	0	0	188.177	0.916	10	30		ACEERN
C[C@@H](c1cnccn1)N(C)CC#N	306161114	345051912	/nfs/dbraw/zinc/05/19/12/345051912.db2.gz	GEWZHXRCSFVXEI-QMMMGPOBSA-N	0	0	176.223	0.993	10	30		ACEERN
C[C@H](c1cnccn1)N(C)CC#N	306161109	345051954	/nfs/dbraw/zinc/05/19/54/345051954.db2.gz	GEWZHXRCSFVXEI-MRVPVSSYSA-N	0	0	176.223	0.993	10	30		ACEERN
C(=N/n1cncn1)\c1cc[nH]c1	306160807	345052062	/nfs/dbraw/zinc/05/20/62/345052062.db2.gz	SWOVMHLVUQWFQO-ONNFQVAWSA-N	0	0	161.168	0.488	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1[C@@H](C)C1(F)F	306161343	345052452	/nfs/dbraw/zinc/05/24/52/345052452.db2.gz	GAFXIPUHOZSBKN-KVQBGUIXSA-N	0	0	188.177	0.916	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1[C@H](C)C1(F)F	306161348	345052653	/nfs/dbraw/zinc/05/26/53/345052653.db2.gz	GAFXIPUHOZSBKN-ZLUOBGJFSA-N	0	0	188.177	0.916	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@H]1C[C@H]1C	306161996	345052932	/nfs/dbraw/zinc/05/29/32/345052932.db2.gz	QKCFPQGDNCUPDX-PRJMDXOYSA-N	0	0	181.239	0.854	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@@H]1C[C@@H]1C	306161993	345052950	/nfs/dbraw/zinc/05/29/50/345052950.db2.gz	QKCFPQGDNCUPDX-GJMOJQLCSA-N	0	0	181.239	0.854	10	30		ACEERN
CCN(OC)c1ccc(N)c(C#N)n1	306161984	345053039	/nfs/dbraw/zinc/05/30/39/345053039.db2.gz	QJFVREOEQUUQCV-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@H]1C[C@@H]1C	306161992	345053070	/nfs/dbraw/zinc/05/30/70/345053070.db2.gz	QKCFPQGDNCUPDX-CSMHCCOUSA-N	0	0	181.239	0.854	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@@H]1C[C@H]1C	306161989	345053222	/nfs/dbraw/zinc/05/32/22/345053222.db2.gz	QKCFPQGDNCUPDX-BWZBUEFSSA-N	0	0	181.239	0.854	10	30		ACEERN
Cn1cnc([C@@H](O)CC=O)c1	306162697	345053672	/nfs/dbraw/zinc/05/36/72/345053672.db2.gz	WFKGGRIJAFUBGG-ZETCQYMHSA-N	0	0	154.169	0.043	10	30		ACEERN
N#CCCNC(=O)[C@H]1CCC[C@@H]1O	306162453	345053674	/nfs/dbraw/zinc/05/36/74/345053674.db2.gz	GTDTUBWBXHDJPW-YUMQZZPRSA-N	0	0	182.223	0.177	10	30		ACEERN
Cn1cnc([C@H](O)CC=O)c1	306162696	345053804	/nfs/dbraw/zinc/05/38/04/345053804.db2.gz	WFKGGRIJAFUBGG-SSDOTTSWSA-N	0	0	154.169	0.043	10	30		ACEERN
N#CCCNC(=O)[C@@H]1CCC[C@H]1O	306162447	345053810	/nfs/dbraw/zinc/05/38/10/345053810.db2.gz	GTDTUBWBXHDJPW-HTQZYQBOSA-N	0	0	182.223	0.177	10	30		ACEERN
N#Cc1cc(/C=N/N)ccc1F	306162704	345053872	/nfs/dbraw/zinc/05/38/72/345053872.db2.gz	WHIJZVMEPLNUPL-LFYBBSHMSA-N	0	0	163.155	0.990	10	30		ACEERN
N#CCCNC(=O)[C@@H]1CCC[C@@H]1O	306162451	345053888	/nfs/dbraw/zinc/05/38/88/345053888.db2.gz	GTDTUBWBXHDJPW-SFYZADRCSA-N	0	0	182.223	0.177	10	30		ACEERN
Cc1cnn(C)c1CC=O	306162188	345053919	/nfs/dbraw/zinc/05/39/19/345053919.db2.gz	MQLRTPWJGADESM-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
O=C[C@@H](O)c1cscn1	306163006	345054082	/nfs/dbraw/zinc/05/40/82/345054082.db2.gz	GIHNXPDDHIUHFQ-RXMQYKEDSA-N	0	0	143.167	0.375	10	30		ACEERN
N#Cc1ccncc1N[C@@H]1C[C@H]1CO	306163412	345054754	/nfs/dbraw/zinc/05/47/54/345054754.db2.gz	HRWCAZSTDHWKCG-DTWKUNHWSA-N	0	0	189.218	0.746	10	30		ACEERN
N#Cc1ccc(=O)n(CCS)c1	306163506	345054863	/nfs/dbraw/zinc/05/48/63/345054863.db2.gz	YIGDWNWAHABLAG-UHFFFAOYSA-N	0	0	180.232	0.650	10	30		ACEERN
CC#C[C@@](C)(O)CC=O	306163598	345054879	/nfs/dbraw/zinc/05/48/79/345054879.db2.gz	AMTAWYFLTNZJDD-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CC#C[C@](C)(O)CC=O	306163599	345054969	/nfs/dbraw/zinc/05/49/69/345054969.db2.gz	AMTAWYFLTNZJDD-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cnc(N)o1	306164013	345055093	/nfs/dbraw/zinc/05/50/93/345055093.db2.gz	RTUJUCLIQWGUJK-SSDOTTSWSA-N	0	0	179.223	0.710	10	30		ACEERN
C#CCNc1ccn(C)c(=O)c1	306164177	345055111	/nfs/dbraw/zinc/05/51/11/345055111.db2.gz	OMCRDYQNMYSJCO-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CC1(C)OCC[C@@H]1NC(=O)CC#N	306164357	345055348	/nfs/dbraw/zinc/05/53/48/345055348.db2.gz	OXLOJLWVFNSMTD-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
CC(C)N1CCO[C@@H](C=O)C1	306164379	345055363	/nfs/dbraw/zinc/05/53/63/345055363.db2.gz	AEVSLVIISQVUQB-MRVPVSSYSA-N	0	0	157.213	0.295	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cnc(N)o1	306164018	345055413	/nfs/dbraw/zinc/05/54/13/345055413.db2.gz	RTUJUCLIQWGUJK-ZETCQYMHSA-N	0	0	179.223	0.710	10	30		ACEERN
CC1(C)OCC[C@H]1NC(=O)CC#N	306164354	345055456	/nfs/dbraw/zinc/05/54/56/345055456.db2.gz	OXLOJLWVFNSMTD-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
C=C(CC)CNC(N)=O	306164201	345055579	/nfs/dbraw/zinc/05/55/79/345055579.db2.gz	ONECUOYDJAZFMN-UHFFFAOYSA-N	0	0	128.175	0.621	10	30		ACEERN
C#CC(=O)NC1(C2CC2)CC1	306164702	345055762	/nfs/dbraw/zinc/05/57/62/345055762.db2.gz	BGIORLGTVBOCLH-UHFFFAOYSA-N	0	0	149.193	0.678	10	30		ACEERN
CC#CC(=O)N1CCC(=O)[C@@H](C)C1	306164881	345055769	/nfs/dbraw/zinc/05/57/69/345055769.db2.gz	AOZQWXSGYMVXEZ-QMMMGPOBSA-N	0	0	179.219	0.447	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=COCCC1	306164431	345055774	/nfs/dbraw/zinc/05/57/74/345055774.db2.gz	IGMIFJGENXREIF-SSDOTTSWSA-N	0	0	180.207	0.709	10	30		ACEERN
CC(C)N1CCO[C@H](C=O)C1	306164383	345055855	/nfs/dbraw/zinc/05/58/55/345055855.db2.gz	AEVSLVIISQVUQB-QMMMGPOBSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1=COCCC1	306164433	345055931	/nfs/dbraw/zinc/05/59/31/345055931.db2.gz	IGMIFJGENXREIF-ZETCQYMHSA-N	0	0	180.207	0.709	10	30		ACEERN
CNC(=S)N/N=C(/C)c1ncc[nH]1	306165583	345056817	/nfs/dbraw/zinc/05/68/17/345056817.db2.gz	UHDCEVAXEJWYLH-WZUFQYTHSA-N	0	0	197.267	0.228	10	30		ACEERN
C#CCC(=O)CN1CCC1	306166256	345057134	/nfs/dbraw/zinc/05/71/34/345057134.db2.gz	CPWPMHBSUMIWJB-UHFFFAOYSA-N	0	0	137.182	0.285	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CSC(=O)C1	306166034	345057284	/nfs/dbraw/zinc/05/72/84/345057284.db2.gz	IXNGYVBXQZTGBZ-WDSKDSINSA-N	0	0	198.247	0.294	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CSC(=O)C1	306166033	345057331	/nfs/dbraw/zinc/05/73/31/345057331.db2.gz	IXNGYVBXQZTGBZ-NTSWFWBYSA-N	0	0	198.247	0.294	10	30		ACEERN
C#Cc1cc(=O)[nH]c(COC)n1	306166196	345057351	/nfs/dbraw/zinc/05/73/51/345057351.db2.gz	MGMMBNMCIHXQPC-UHFFFAOYSA-N	0	0	164.164	0.310	10	30		ACEERN
O=C(C#CBr)N1CCC1	306165690	345057456	/nfs/dbraw/zinc/05/74/56/345057456.db2.gz	CRYQZJJWYFGZDR-UHFFFAOYSA-N	0	0	188.024	0.575	10	30		ACEERN
Cn1ccnc1C(=O)C1=COCC1	306166441	345057717	/nfs/dbraw/zinc/05/77/17/345057717.db2.gz	CXVRMKVCPQYJHE-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
CCc1cnc(C(=O)NCC#N)s1	306166874	345057785	/nfs/dbraw/zinc/05/77/85/345057785.db2.gz	UPNYSNVOEBDDIB-UHFFFAOYSA-N	0	0	195.247	0.959	10	30		ACEERN
Cc1ncc(C#N)c(OCCO)n1	306167103	345057962	/nfs/dbraw/zinc/05/79/62/345057962.db2.gz	WZXQADOMMQBNNL-UHFFFAOYSA-N	0	0	179.179	0.028	10	30		ACEERN
N#CCN1C[C@H](O)CC(F)(F)C1	306167373	345058313	/nfs/dbraw/zinc/05/83/13/345058313.db2.gz	QDDZDUHBPSSGDZ-ZCFIWIBFSA-N	0	0	176.166	0.212	10	30		ACEERN
N#CCN1C[C@@H](O)CC(F)(F)C1	306167372	345058833	/nfs/dbraw/zinc/05/88/33/345058833.db2.gz	QDDZDUHBPSSGDZ-LURJTMIESA-N	0	0	176.166	0.212	10	30		ACEERN
C#CCn1nc(C)c(C#N)c1N	306167305	345058885	/nfs/dbraw/zinc/05/88/85/345058885.db2.gz	PNZNBJWELTUCHS-UHFFFAOYSA-N	0	0	160.180	0.279	10	30		ACEERN
Cc1ncc(Cl)c(C(=O)NO)n1	306168063	345059141	/nfs/dbraw/zinc/05/91/41/345059141.db2.gz	XIFHQYAXQWRSCY-UHFFFAOYSA-N	0	0	187.586	0.557	10	30		ACEERN
C#CCON=c1cc(N)nc[nH]1	306167898	345059451	/nfs/dbraw/zinc/05/94/51/345059451.db2.gz	IFPKSCQDFJOBIE-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
C#CC(=O)N(C)c1cnccc1C	306168296	345059463	/nfs/dbraw/zinc/05/94/63/345059463.db2.gz	VYCXARSGUPHQBO-UHFFFAOYSA-N	0	0	174.203	0.986	10	30		ACEERN
N#CCNc1ncccc1[N+](=O)[O-]	306168479	345059737	/nfs/dbraw/zinc/05/97/37/345059737.db2.gz	JUAGAOYGEJIFGY-UHFFFAOYSA-N	0	0	178.151	0.925	10	30		ACEERN
C#CCON1CCC(=O)[C@@H](C)C1	306168461	345059894	/nfs/dbraw/zinc/05/98/94/345059894.db2.gz	QICXMLOQARNFBJ-QMMMGPOBSA-N	0	0	167.208	0.462	10	30		ACEERN
C#CCON1CCC(=O)[C@H](C)C1	306168451	345060023	/nfs/dbraw/zinc/06/00/23/345060023.db2.gz	QICXMLOQARNFBJ-MRVPVSSYSA-N	0	0	167.208	0.462	10	30		ACEERN
C[C@H]1CC[C@]1(C#N)NCCO	306169273	345060498	/nfs/dbraw/zinc/06/04/98/345060498.db2.gz	RMSLNXMEGPRPEP-JGVFFNPUSA-N	0	0	154.213	0.261	10	30		ACEERN
C[C@H]1CC[C@@]1(C#N)NCCO	306169275	345060597	/nfs/dbraw/zinc/06/05/97/345060597.db2.gz	RMSLNXMEGPRPEP-YUMQZZPRSA-N	0	0	154.213	0.261	10	30		ACEERN
C[C@@H]1CC[C@@]1(C#N)NCCO	306169274	345060619	/nfs/dbraw/zinc/06/06/19/345060619.db2.gz	RMSLNXMEGPRPEP-SFYZADRCSA-N	0	0	154.213	0.261	10	30		ACEERN
C[C@@H]1CC[C@]1(C#N)NCCO	306169272	345060653	/nfs/dbraw/zinc/06/06/53/345060653.db2.gz	RMSLNXMEGPRPEP-HTQZYQBOSA-N	0	0	154.213	0.261	10	30		ACEERN
COC[C@H]1CC(=O)C=CO1	306170249	345061715	/nfs/dbraw/zinc/06/17/15/345061715.db2.gz	JXNUQADDZYCTEA-SSDOTTSWSA-N	0	0	142.154	0.505	10	30		ACEERN
COC[C@@H]1CC(=O)C=CO1	306170252	345061750	/nfs/dbraw/zinc/06/17/50/345061750.db2.gz	JXNUQADDZYCTEA-ZETCQYMHSA-N	0	0	142.154	0.505	10	30		ACEERN
C#C[C@@H](NN)c1ccc(C)c(C)n1	306171009	345062569	/nfs/dbraw/zinc/06/25/69/345062569.db2.gz	RBJZLIDTNLSREK-SECBINFHSA-N	0	0	175.235	0.836	10	30		ACEERN
C#C[C@H](NN)c1ccc(C)c(C)n1	306171014	345062857	/nfs/dbraw/zinc/06/28/57/345062857.db2.gz	RBJZLIDTNLSREK-VIFPVBQESA-N	0	0	175.235	0.836	10	30		ACEERN
CCc1ocnc1C(=O)NCC#N	306171947	345063292	/nfs/dbraw/zinc/06/32/92/345063292.db2.gz	ARQWIUUVMSSYLW-UHFFFAOYSA-N	0	0	179.179	0.490	10	30		ACEERN
C#C[C@@H](C)NC(=S)NCCC	306171357	345063328	/nfs/dbraw/zinc/06/33/28/345063328.db2.gz	KKENLKLGOIMSLC-SSDOTTSWSA-N	0	0	170.281	0.882	10	30		ACEERN
CC(C)(C#N)C1(O)COCCOC1	306172089	345063342	/nfs/dbraw/zinc/06/33/42/345063342.db2.gz	ILYRKCFROIOLJI-UHFFFAOYSA-N	0	0	185.223	0.314	10	30		ACEERN
CC#CCC(=O)[C@H]1NCCO[C@H]1C	306172204	345063343	/nfs/dbraw/zinc/06/33/43/345063343.db2.gz	FXNSAVVALTWVRO-WPRPVWTQSA-N	0	0	181.235	0.346	10	30		ACEERN
C#C[C@H](C)NC(=S)NCCC	306171361	345063369	/nfs/dbraw/zinc/06/33/69/345063369.db2.gz	KKENLKLGOIMSLC-ZETCQYMHSA-N	0	0	170.281	0.882	10	30		ACEERN
CCc1nc(C(N)=NN)cs1	306172222	345063375	/nfs/dbraw/zinc/06/33/75/345063375.db2.gz	GAQWHCBQZDLEMW-UHFFFAOYSA-N	0	0	170.241	0.285	10	30		ACEERN
CC#CCC(=O)[C@@H]1NCCO[C@@H]1C	306172201	345063403	/nfs/dbraw/zinc/06/34/03/345063403.db2.gz	FXNSAVVALTWVRO-PSASIEDQSA-N	0	0	181.235	0.346	10	30		ACEERN
CC#CCC(=O)[C@@H]1NCCO[C@H]1C	306172203	345063443	/nfs/dbraw/zinc/06/34/43/345063443.db2.gz	FXNSAVVALTWVRO-WCBMZHEXSA-N	0	0	181.235	0.346	10	30		ACEERN
CC#CCC(=O)[C@H]1NCCO[C@@H]1C	306172202	345063445	/nfs/dbraw/zinc/06/34/45/345063445.db2.gz	FXNSAVVALTWVRO-SCZZXKLOSA-N	0	0	181.235	0.346	10	30		ACEERN
CC#CC(=O)N(CC)[C@@H]1CCOC1	306172723	345063790	/nfs/dbraw/zinc/06/37/90/345063790.db2.gz	LOMGVPFGDZTPJX-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CN(Cc1nc[nH]n1)C(C)(C)C#N	306172267	345063825	/nfs/dbraw/zinc/06/38/25/345063825.db2.gz	YWKIOGKVWQUZJH-UHFFFAOYSA-N	0	0	179.227	0.539	10	30		ACEERN
CCn1ccnc(NCC#N)c1=O	306172297	345063838	/nfs/dbraw/zinc/06/38/38/345063838.db2.gz	ZDAFNXVHQUDZJI-UHFFFAOYSA-N	0	0	178.195	0.199	10	30		ACEERN
CC#CC(=O)N(CC)[C@H]1CCOC1	306172730	345063853	/nfs/dbraw/zinc/06/38/53/345063853.db2.gz	LOMGVPFGDZTPJX-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
CCc1cc(C(=O)NO)cc(=O)[nH]1	306172350	345064070	/nfs/dbraw/zinc/06/40/70/345064070.db2.gz	ZJDFEKHUHCVDJY-UHFFFAOYSA-N	0	0	182.179	0.469	10	30		ACEERN
CC1(C)CN(C(=O)CC#N)CCCO1	306172421	345064086	/nfs/dbraw/zinc/06/40/86/345064086.db2.gz	BBBWVXMGFZHDDQ-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
Cc1c[nH]nc1NC(=O)CC#N	306172900	345064422	/nfs/dbraw/zinc/06/44/22/345064422.db2.gz	KWSIAWAMEGQHOY-UHFFFAOYSA-N	0	0	164.168	0.570	10	30		ACEERN
CN(C)c1nccnc1NCCC#N	306173937	345064711	/nfs/dbraw/zinc/06/47/11/345064711.db2.gz	LVSMRGLEAZEWGW-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC(C)(F)C1	306174060	345064800	/nfs/dbraw/zinc/06/48/00/345064800.db2.gz	UGANOPBJPDPVPQ-LURJTMIESA-N	0	0	170.187	0.716	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC(C)(F)C1	306174061	345064814	/nfs/dbraw/zinc/06/48/14/345064814.db2.gz	UGANOPBJPDPVPQ-ZCFIWIBFSA-N	0	0	170.187	0.716	10	30		ACEERN
N#CCSc1ncc(C#N)c(N)n1	306174734	345065300	/nfs/dbraw/zinc/06/53/00/345065300.db2.gz	HPXOEGTZEGDDLJ-UHFFFAOYSA-N	0	0	191.219	0.546	10	30		ACEERN
N#Cc1cnc(N2CCCO2)cn1	306174882	345065452	/nfs/dbraw/zinc/06/54/52/345065452.db2.gz	MHFYPBDOGKJVHI-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
C#C[C@@]1(O)CCN(CC(F)F)C1	306175354	345065786	/nfs/dbraw/zinc/06/57/86/345065786.db2.gz	VJSXNARFDWWYMU-MRVPVSSYSA-N	0	0	175.178	0.322	10	30		ACEERN
C#C[C@]1(O)CCN(CC(F)F)C1	306175358	345065813	/nfs/dbraw/zinc/06/58/13/345065813.db2.gz	VJSXNARFDWWYMU-QMMMGPOBSA-N	0	0	175.178	0.322	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@@H](O)C1	306175714	345066665	/nfs/dbraw/zinc/06/66/65/345066665.db2.gz	NEMXPKQOADXFBJ-JGVFFNPUSA-N	0	0	167.208	0.039	10	30		ACEERN
CO[C@H](C=O)[C@@H]1CC[C@H](C)O1	306177059	345067481	/nfs/dbraw/zinc/06/74/81/345067481.db2.gz	ZFGVNKXRKPJGTK-BIIVOSGPSA-N	0	0	158.197	0.768	10	30		ACEERN
C#CCNC(=O)c1cnc(Cl)nc1	306177309	345067564	/nfs/dbraw/zinc/06/75/64/345067564.db2.gz	XOVYIXWBQFBFOU-UHFFFAOYSA-N	0	0	195.609	0.493	10	30		ACEERN
CO[C@H](C=O)[C@H]1CC[C@H](C)O1	306177062	345067818	/nfs/dbraw/zinc/06/78/18/345067818.db2.gz	ZFGVNKXRKPJGTK-XLPZGREQSA-N	0	0	158.197	0.768	10	30		ACEERN
CO[C@H](C=O)[C@@H]1CC[C@@H](C)O1	306177061	345067857	/nfs/dbraw/zinc/06/78/57/345067857.db2.gz	ZFGVNKXRKPJGTK-GJMOJQLCSA-N	0	0	158.197	0.768	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1c[nH]c(=S)[nH]1	306177104	345067885	/nfs/dbraw/zinc/06/78/85/345067885.db2.gz	OAULAIREEYOVPG-BYPYZUCNSA-N	0	0	196.235	0.340	10	30		ACEERN
CO[C@H](C=O)[C@H]1CC[C@@H](C)O1	306177060	345067887	/nfs/dbraw/zinc/06/78/87/345067887.db2.gz	ZFGVNKXRKPJGTK-BWZBUEFSSA-N	0	0	158.197	0.768	10	30		ACEERN
CCc1nc(C(=O)NO)c(C)o1	306177906	345068236	/nfs/dbraw/zinc/06/82/36/345068236.db2.gz	XVXQXERUZYPXNP-UHFFFAOYSA-N	0	0	170.168	0.664	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H](CO)C1	306178524	345069411	/nfs/dbraw/zinc/06/94/11/345069411.db2.gz	PXNLOANCVZGXFN-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
N#Cc1cc(N)cnc1N1CCC1	306178455	345069478	/nfs/dbraw/zinc/06/94/78/345069478.db2.gz	YYMKTZKEMQEVNX-UHFFFAOYSA-N	0	0	174.207	0.746	10	30		ACEERN
C#C[C@H](C)Oc1ccnc(C#N)n1	306178331	345069516	/nfs/dbraw/zinc/06/95/16/345069516.db2.gz	RSXYRJAPTRQRCR-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
C#CC(=O)N1CCCC[C@H](CO)C1	306178526	345069674	/nfs/dbraw/zinc/06/96/74/345069674.db2.gz	PXNLOANCVZGXFN-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#C[C@@H](C)Oc1ccnc(C#N)n1	306178330	345069680	/nfs/dbraw/zinc/06/96/80/345069680.db2.gz	RSXYRJAPTRQRCR-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
CONCC1(C#N)CC1	306178247	345069704	/nfs/dbraw/zinc/06/97/04/345069704.db2.gz	PLRNBVDOIILMKT-UHFFFAOYSA-N	0	0	126.159	0.441	10	30		ACEERN
N#Cc1cnc(CN2CCC2)nc1N	306178926	345070026	/nfs/dbraw/zinc/07/00/26/345070026.db2.gz	HVENGTAAEULELC-UHFFFAOYSA-N	0	0	189.222	0.136	10	30		ACEERN
C[C@H](O)[C@H](C)C1(C=O)CC1	306179623	345071270	/nfs/dbraw/zinc/07/12/70/345071270.db2.gz	VOHTZCALFPGNJI-BQBZGAKWSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@H]([C@@H](C)O)C1(C=O)CC1	306179625	345071294	/nfs/dbraw/zinc/07/12/94/345071294.db2.gz	VOHTZCALFPGNJI-RNFRBKRXSA-N	0	0	142.198	0.982	10	30		ACEERN
Cc1nc(Cn2ccnc2C#N)n[nH]1	306179616	345071300	/nfs/dbraw/zinc/07/13/00/345071300.db2.gz	VKOUZWQMWLZUCE-UHFFFAOYSA-N	0	0	188.194	0.230	10	30		ACEERN
C[C@H](O)[C@@H](C)C1(C=O)CC1	306179626	345071317	/nfs/dbraw/zinc/07/13/17/345071317.db2.gz	VOHTZCALFPGNJI-RQJHMYQMSA-N	0	0	142.198	0.982	10	30		ACEERN
Cc1cnc(SC[C@H]2CO2)[nH]c1=O	306179997	345071453	/nfs/dbraw/zinc/07/14/53/345071453.db2.gz	HWWLQZJXQTWBEB-ZCFIWIBFSA-N	0	0	198.247	0.982	10	30		ACEERN
C[C@@H](O)[C@H](C)C1(C=O)CC1	306179624	345071582	/nfs/dbraw/zinc/07/15/82/345071582.db2.gz	VOHTZCALFPGNJI-NKWVEPMBSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@H](C#N)NC(=O)CC(C)(C)C#N	306181253	345072338	/nfs/dbraw/zinc/07/23/38/345072338.db2.gz	UEVGFORITCEDHQ-SSDOTTSWSA-N	0	0	179.223	0.955	10	30		ACEERN
C#CC(=O)N(CC#N)C1CCCC1	306181183	345072376	/nfs/dbraw/zinc/07/23/76/345072376.db2.gz	SYSHTFPTVPYSQW-UHFFFAOYSA-N	0	0	176.219	0.914	10	30		ACEERN
Cn1ncc(NCC#N)c(Cl)c1=O	306181244	345072392	/nfs/dbraw/zinc/07/23/92/345072392.db2.gz	UCBUMFAOJQKHNZ-UHFFFAOYSA-N	0	0	198.613	0.369	10	30		ACEERN
C=C(C)[C@H]1OCCC[C@H]1C(=O)NO	306181415	345072488	/nfs/dbraw/zinc/07/24/88/345072488.db2.gz	UPTOIWXVGLDHES-HTQZYQBOSA-N	0	0	185.223	0.863	10	30		ACEERN
N#CCN1CCO[C@@]2(CCOC2)C1	306181176	345072509	/nfs/dbraw/zinc/07/25/09/345072509.db2.gz	SXGWTLAJTOMUDM-VIFPVBQESA-N	0	0	182.223	0.001	10	30		ACEERN
N#CCN1CCO[C@]2(CCOC2)C1	306181175	345072535	/nfs/dbraw/zinc/07/25/35/345072535.db2.gz	SXGWTLAJTOMUDM-SECBINFHSA-N	0	0	182.223	0.001	10	30		ACEERN
CN1C(=O)CN[C@H]1c1ccc(C#N)o1	306181886	345072862	/nfs/dbraw/zinc/07/28/62/345072862.db2.gz	VXYWPJJPBXCDEQ-SECBINFHSA-N	0	0	191.190	0.211	10	30		ACEERN
CN1C(=O)CN[C@@H]1c1ccc(C#N)o1	306181887	345073005	/nfs/dbraw/zinc/07/30/05/345073005.db2.gz	VXYWPJJPBXCDEQ-VIFPVBQESA-N	0	0	191.190	0.211	10	30		ACEERN
S=C1N=NCN1N=Cc1cc[nH]c1	306182176	345073419	/nfs/dbraw/zinc/07/34/19/345073419.db2.gz	WOXSQHZLYUDCGD-ONNFQVAWSA-N	0	0	193.235	0.777	10	30		ACEERN
CCc1nc(N)cc(NCCC#N)n1	306182174	345073479	/nfs/dbraw/zinc/07/34/79/345073479.db2.gz	WOBWAZINPJUNOR-UHFFFAOYSA-N	0	0	191.238	0.947	10	30		ACEERN
Cc1nc(C#N)cc(=S)[nH]1	306182635	345073557	/nfs/dbraw/zinc/07/35/57/345073557.db2.gz	XUESFTSGFYEZOR-UHFFFAOYSA-N	0	0	151.194	0.945	10	30		ACEERN
N#Cc1nccn1Cc1c[nH]cn1	306182718	345074202	/nfs/dbraw/zinc/07/42/02/345074202.db2.gz	YIAPHVDQJCYMRS-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
C#CCON=c1ccc(N)c[nH]1	306185402	345075560	/nfs/dbraw/zinc/07/55/60/345075560.db2.gz	ACIKMXXTKAQCLQ-UHFFFAOYSA-N	0	0	163.180	0.641	10	30		ACEERN
CN(C)c1noc(C(C)(C)C#N)n1	306185449	345075706	/nfs/dbraw/zinc/07/57/06/345075706.db2.gz	AHBGTFQIHXRJSU-UHFFFAOYSA-N	0	0	180.211	0.937	10	30		ACEERN
CO[C@H](C=O)c1cncn1C	306185804	345076043	/nfs/dbraw/zinc/07/60/43/345076043.db2.gz	ACQXJACDOKZLDT-SSDOTTSWSA-N	0	0	154.169	0.307	10	30		ACEERN
C[C@H](CC#N)[NH2+][C@@H]1CCC[C@H]1O	306185611	345076052	/nfs/dbraw/zinc/07/60/52/345076052.db2.gz	RQUQVFAUIUQWCL-IWSPIJDZSA-N	0	0	168.240	0.792	10	30		ACEERN
CO[C@@H](C=O)c1cncn1C	306185805	345076060	/nfs/dbraw/zinc/07/60/60/345076060.db2.gz	ACQXJACDOKZLDT-ZETCQYMHSA-N	0	0	154.169	0.307	10	30		ACEERN
CC(=O)COc1cnc(C#N)nc1	306185933	345076083	/nfs/dbraw/zinc/07/60/83/345076083.db2.gz	AWLHDEMOHIXJJY-UHFFFAOYSA-N	0	0	177.163	0.316	10	30		ACEERN
C#CCC(=O)N1CC[C@H](O)C1(C)C	306186000	345076240	/nfs/dbraw/zinc/07/62/40/345076240.db2.gz	BBHVIVBUNSXRQK-QMMMGPOBSA-N	0	0	181.235	0.382	10	30		ACEERN
C#CCC(=O)N1CC[C@@H](O)C1(C)C	306185999	345076267	/nfs/dbraw/zinc/07/62/67/345076267.db2.gz	BBHVIVBUNSXRQK-MRVPVSSYSA-N	0	0	181.235	0.382	10	30		ACEERN
O=C(C1=COCC1)c1ncc[nH]1	306186576	345076558	/nfs/dbraw/zinc/07/65/58/345076558.db2.gz	BGXFFFGSVZPWCT-UHFFFAOYSA-N	0	0	164.164	0.897	10	30		ACEERN
N#CC1([C@]2(O)CCOC2)CC1	306186096	345076617	/nfs/dbraw/zinc/07/66/17/345076617.db2.gz	AFCZQAIHZLUDHY-QMMMGPOBSA-N	0	0	153.181	0.442	10	30		ACEERN
N#CC1([C@@]2(O)CCOC2)CC1	306186094	345076647	/nfs/dbraw/zinc/07/66/47/345076647.db2.gz	AFCZQAIHZLUDHY-MRVPVSSYSA-N	0	0	153.181	0.442	10	30		ACEERN
CN(CC#N)Cc1csnn1	306186122	345076727	/nfs/dbraw/zinc/07/67/27/345076727.db2.gz	AJMZVSFSWBKIHN-UHFFFAOYSA-N	0	0	168.225	0.493	10	30		ACEERN
N#CCNC(=O)[C@H]1CCC1(F)F	306187166	345077198	/nfs/dbraw/zinc/07/71/98/345077198.db2.gz	AUPKKXVZQTVPPG-RXMQYKEDSA-N	0	0	174.150	0.671	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCC1(F)F	306187167	345077454	/nfs/dbraw/zinc/07/74/54/345077454.db2.gz	AUPKKXVZQTVPPG-YFKPBYRVSA-N	0	0	174.150	0.671	10	30		ACEERN
C[C@@H](C(=O)NO)C1CCOCC1	306187339	345077463	/nfs/dbraw/zinc/07/74/63/345077463.db2.gz	BZGDBVOYEBGGBT-ZCFIWIBFSA-N	0	0	173.212	0.555	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]1CC	306187554	345077802	/nfs/dbraw/zinc/07/78/02/345077802.db2.gz	ABBGWGJTQKTZOG-NKWVEPMBSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]1CC	306187553	345077811	/nfs/dbraw/zinc/07/78/11/345077811.db2.gz	ABBGWGJTQKTZOG-BQBZGAKWSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1CC	306187557	345077834	/nfs/dbraw/zinc/07/78/34/345077834.db2.gz	ABBGWGJTQKTZOG-RNFRBKRXSA-N	0	0	137.182	0.534	10	30		ACEERN
CC(C)(C#N)NC(=O)C1=CCCO1	306187537	345078057	/nfs/dbraw/zinc/07/80/57/345078057.db2.gz	AALNIAIRWZIEPA-UHFFFAOYSA-N	0	0	180.207	0.709	10	30		ACEERN
C#Cc1c(C)nsc1N	306187737	345078031	/nfs/dbraw/zinc/07/80/31/345078031.db2.gz	DXOMSPURWHMSPB-UHFFFAOYSA-N	0	0	138.195	0.845	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H]1CC	306187560	345078051	/nfs/dbraw/zinc/07/80/51/345078051.db2.gz	ABBGWGJTQKTZOG-RQJHMYQMSA-N	0	0	137.182	0.534	10	30		ACEERN
Cc1nnccc1C(=O)OCC#N	306187629	345078109	/nfs/dbraw/zinc/07/81/09/345078109.db2.gz	AGMWUUJHVMDREL-UHFFFAOYSA-N	0	0	177.163	0.465	10	30		ACEERN
C#CCNC(=O)C1(F)CCC1	306187674	345078113	/nfs/dbraw/zinc/07/81/13/345078113.db2.gz	ALJYFCBVDHAEOB-UHFFFAOYSA-N	0	0	155.172	0.628	10	30		ACEERN
CC#CC(=O)N(C)C1CC(OC)C1	306187343	345078115	/nfs/dbraw/zinc/07/81/15/345078115.db2.gz	CAHZRQVZSLTOGD-UHFFFAOYSA-N	0	0	181.235	0.646	10	30		ACEERN
CC#CC(=O)NCC1CCC1	306188577	345078822	/nfs/dbraw/zinc/07/88/22/345078822.db2.gz	HFVYUMKPLMIXLF-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
N#C[C@H](N)CCN1CCC(F)(F)C1	306189066	345078980	/nfs/dbraw/zinc/07/89/80/345078980.db2.gz	DAIHNNFYZPXONC-SSDOTTSWSA-N	0	0	189.209	0.568	10	30		ACEERN
COC[C@H](C#N)N1CCSCC1	306189062	345079030	/nfs/dbraw/zinc/07/90/30/345079030.db2.gz	CZULWSMCUDUKHD-QMMMGPOBSA-N	0	0	186.280	0.574	10	30		ACEERN
COC[C@@H](C#N)N1CCSCC1	306189061	345079153	/nfs/dbraw/zinc/07/91/53/345079153.db2.gz	CZULWSMCUDUKHD-MRVPVSSYSA-N	0	0	186.280	0.574	10	30		ACEERN
O=C1C=C(N2CCC2)CC1	306189235	345079400	/nfs/dbraw/zinc/07/94/00/345079400.db2.gz	INIPKVWPDGPXRM-UHFFFAOYSA-N	0	0	137.182	0.939	10	30		ACEERN
N#C[C@@H](N)CCN1CCC(F)(F)C1	306189067	345079783	/nfs/dbraw/zinc/07/97/83/345079783.db2.gz	DAIHNNFYZPXONC-ZETCQYMHSA-N	0	0	189.209	0.568	10	30		ACEERN
N#Cc1ccc(N)c([N+](=O)[O-])n1	306190282	345080069	/nfs/dbraw/zinc/08/00/69/345080069.db2.gz	FYYYTUNHMDQJFW-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
Cc1cc(C)nc(C(N)=NN)c1	306189674	345080077	/nfs/dbraw/zinc/08/00/77/345080077.db2.gz	JEQQYIDXRRTZSY-UHFFFAOYSA-N	0	0	164.212	0.277	10	30		ACEERN
CC[C@H](O)CNc1n[nH]c(C)c1C#N	306190702	345080779	/nfs/dbraw/zinc/08/07/79/345080779.db2.gz	FLAYVDSMKCTWJY-ZETCQYMHSA-N	0	0	194.238	0.773	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@]1(F)CCOC1	306190563	345080782	/nfs/dbraw/zinc/08/07/82/345080782.db2.gz	XAVHNQNZVHQGTP-HTRCEHHLSA-N	0	0	186.186	0.143	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@]1(F)CCOC1	306190565	345080814	/nfs/dbraw/zinc/08/08/14/345080814.db2.gz	XAVHNQNZVHQGTP-SVRRBLITSA-N	0	0	186.186	0.143	10	30		ACEERN
N/C(=[NH+]\O)N1CCC2(CCC2)CC1	306190682	345080898	/nfs/dbraw/zinc/08/08/98/345080898.db2.gz	FJBJNQAIJUQOSW-UHFFFAOYSA-N	0	0	183.255	0.956	10	30		ACEERN
C#Cc1cncc2n[nH]cc12	306190686	345080939	/nfs/dbraw/zinc/08/09/39/345080939.db2.gz	FJXOGJCUXLNJIW-UHFFFAOYSA-N	0	0	143.149	0.891	10	30		ACEERN
CC[C@@H](O)CNc1n[nH]c(C)c1C#N	306190701	345080952	/nfs/dbraw/zinc/08/09/52/345080952.db2.gz	FLAYVDSMKCTWJY-SSDOTTSWSA-N	0	0	194.238	0.773	10	30		ACEERN
N#Cc1nccc(O[C@H]2CCOC2)n1	306191659	345081165	/nfs/dbraw/zinc/08/11/65/345081165.db2.gz	HVPFVDFKGFMYBQ-ZETCQYMHSA-N	0	0	191.190	0.516	10	30		ACEERN
N#Cc1nccc(O[C@@H]2CCOC2)n1	306191658	345081284	/nfs/dbraw/zinc/08/12/84/345081284.db2.gz	HVPFVDFKGFMYBQ-SSDOTTSWSA-N	0	0	191.190	0.516	10	30		ACEERN
C#CCONc1ncc[nH]c1=O	306191803	345081905	/nfs/dbraw/zinc/08/19/05/345081905.db2.gz	GLEXRDYJBJEPAK-UHFFFAOYSA-N	0	0	165.152	0.159	10	30		ACEERN
CN/N=C/c1cccc(O)c1O	306192356	345082513	/nfs/dbraw/zinc/08/25/13/345082513.db2.gz	ZPSBHTHKIVSRRZ-BJMVGYQFSA-N	0	0	166.180	0.651	10	30		ACEERN
CON=CC(=O)Nc1n[nH]cc1C	306192615	345082589	/nfs/dbraw/zinc/08/25/89/345082589.db2.gz	SGLIJDURJJGPMM-RUDMXATFSA-N	0	0	182.183	0.289	10	30		ACEERN
C#CCON=c1cc(F)[nH]cn1	306194273	345083853	/nfs/dbraw/zinc/08/38/53/345083853.db2.gz	FMQVKGSMEUUBPM-UHFFFAOYSA-N	0	0	167.143	0.592	10	30		ACEERN
C#C[C@H](N)c1coc(C)n1	306195342	345084453	/nfs/dbraw/zinc/08/44/53/345084453.db2.gz	IQLLINIFKIJILA-LURJTMIESA-N	0	0	136.154	0.616	10	30		ACEERN
C=C1C(=O)OC[C@@H]1CCO	306195127	345084577	/nfs/dbraw/zinc/08/45/77/345084577.db2.gz	NQKXLCYSIVRIKV-LURJTMIESA-N	0	0	142.154	0.098	10	30		ACEERN
C#C[C@@H](N)c1coc(C)n1	306195343	345085139	/nfs/dbraw/zinc/08/51/39/345085139.db2.gz	IQLLINIFKIJILA-ZCFIWIBFSA-N	0	0	136.154	0.616	10	30		ACEERN
N#Cc1nc(NCCF)ccc1N	306196078	345085643	/nfs/dbraw/zinc/08/56/43/345085643.db2.gz	MEIXZPRDXDEAIJ-UHFFFAOYSA-N	0	0	180.186	0.917	10	30		ACEERN
FC1(F)CN(C[C@@H]2CO2)CC1(F)F	306196262	345085843	/nfs/dbraw/zinc/08/58/43/345085843.db2.gz	JZWKOOQBIOUSTQ-RXMQYKEDSA-N	0	0	199.147	0.971	10	30		ACEERN
N#CCCNc1ncc[nH]c1=O	306197075	345086410	/nfs/dbraw/zinc/08/64/10/345086410.db2.gz	WRGZKPXXASKSDS-UHFFFAOYSA-N	0	0	164.168	0.508	10	30		ACEERN
CC(=O)c1cnn(CC#N)c1	306197154	345086421	/nfs/dbraw/zinc/08/64/21/345086421.db2.gz	OGTTYFRUFZSXAX-UHFFFAOYSA-N	0	0	149.153	0.609	10	30		ACEERN
Cn1cc(C2=CCCCC2=O)nn1	306197544	345086697	/nfs/dbraw/zinc/08/66/97/345086697.db2.gz	QJSTXASIIPHWIY-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
C#CCC(CC#C)NC(N)=O	306197930	345086811	/nfs/dbraw/zinc/08/68/11/345086811.db2.gz	YDQYMTUPIJHJCG-UHFFFAOYSA-N	0	0	150.181	0.070	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H]2C[C@H]21	306198316	345087314	/nfs/dbraw/zinc/08/73/14/345087314.db2.gz	WLBARHFKCHPVHE-YIZRAAEISA-N	0	0	163.220	0.924	10	30		ACEERN
CO[C@@H]1COCC[C@]1(C#N)OC	306224627	345117706	/nfs/dbraw/zinc/11/77/06/345117706.db2.gz	ZZIBPDTXTDOMPY-HTQZYQBOSA-N	0	0	171.196	0.330	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CCCOC1	306198245	345087364	/nfs/dbraw/zinc/08/73/64/345087364.db2.gz	YHZJEMDCWGDVAL-MRVPVSSYSA-N	0	0	198.291	0.263	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H]2C[C@H]21	306198315	345087572	/nfs/dbraw/zinc/08/75/72/345087572.db2.gz	WLBARHFKCHPVHE-DJLDLDEBSA-N	0	0	163.220	0.924	10	30		ACEERN
CO[C@@H](C=O)c1snnc1C	306199188	345088023	/nfs/dbraw/zinc/08/80/23/345088023.db2.gz	RLYQARFSJIOYDJ-YFKPBYRVSA-N	0	0	172.209	0.733	10	30		ACEERN
N#CC1(NC(=O)C2=CCC2)CC1	306199390	345088055	/nfs/dbraw/zinc/08/80/55/345088055.db2.gz	ZYHIIWRSDCJWPE-UHFFFAOYSA-N	0	0	162.192	0.879	10	30		ACEERN
CN=CC(=O)C=Cc1ccccc1	306199357	345088064	/nfs/dbraw/zinc/08/80/64/345088064.db2.gz	SMZRCBYJZCHBOR-UHFFFAOYSA-N	0	0	173.215	0.827	10	30		ACEERN
CO[C@H](C=O)c1snnc1C	306199187	345088137	/nfs/dbraw/zinc/08/81/37/345088137.db2.gz	RLYQARFSJIOYDJ-RXMQYKEDSA-N	0	0	172.209	0.733	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@H](O)C1	306200333	345089340	/nfs/dbraw/zinc/08/93/40/345089340.db2.gz	SRLIGGWHAQHRAJ-SFYZADRCSA-N	0	0	182.223	0.320	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@H](O)C1	306200336	345089367	/nfs/dbraw/zinc/08/93/67/345089367.db2.gz	SRLIGGWHAQHRAJ-YUMQZZPRSA-N	0	0	182.223	0.320	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@@H](O)C1	306200330	345089383	/nfs/dbraw/zinc/08/93/83/345089383.db2.gz	SRLIGGWHAQHRAJ-JGVFFNPUSA-N	0	0	182.223	0.320	10	30		ACEERN
C#CCNC(=O)CC(=C)C	306200210	345089422	/nfs/dbraw/zinc/08/94/22/345089422.db2.gz	OKHPXIULMFPAHZ-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@@H](O)C1	306200328	345089461	/nfs/dbraw/zinc/08/94/61/345089461.db2.gz	SRLIGGWHAQHRAJ-HTQZYQBOSA-N	0	0	182.223	0.320	10	30		ACEERN
C#CCNC(=O)C=C1CCOCC1	306200422	345089525	/nfs/dbraw/zinc/08/95/25/345089525.db2.gz	SWSCNBHUSQHUJL-UHFFFAOYSA-N	0	0	179.219	0.473	10	30		ACEERN
O=C(NO)[C@@H]1CCCc2n[nH]cc21	306201010	345089686	/nfs/dbraw/zinc/08/96/86/345089686.db2.gz	UKFNRKDFMADOQM-RXMQYKEDSA-N	0	0	181.195	0.335	10	30		ACEERN
O=C(C1=CCCO1)c1cn[nH]c1	306200839	345089695	/nfs/dbraw/zinc/08/96/95/345089695.db2.gz	PJJPLNULZOYHTI-UHFFFAOYSA-N	0	0	164.164	0.897	10	30		ACEERN
O=C(NO)[C@H]1CCCc2n[nH]cc21	306201013	345090041	/nfs/dbraw/zinc/09/00/41/345090041.db2.gz	UKFNRKDFMADOQM-YFKPBYRVSA-N	0	0	181.195	0.335	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1CCO1	306201619	345090377	/nfs/dbraw/zinc/09/03/77/345090377.db2.gz	QKIZAYSDLNEUCB-SSDOTTSWSA-N	0	0	155.197	0.468	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1CCO1	306201622	345090623	/nfs/dbraw/zinc/09/06/23/345090623.db2.gz	QKIZAYSDLNEUCB-ZETCQYMHSA-N	0	0	155.197	0.468	10	30		ACEERN
Cc1cc(NC[C@H](C)C#N)nc(N)n1	306202516	345091819	/nfs/dbraw/zinc/09/18/19/345091819.db2.gz	WJDZNQQQEPJPNO-ZCFIWIBFSA-N	0	0	191.238	0.939	10	30		ACEERN
CSC(C)(C)/C(N)=N/O	306202501	345091915	/nfs/dbraw/zinc/09/19/15/345091915.db2.gz	WHUPWBPSIALUEQ-UHFFFAOYSA-N	0	0	148.231	0.874	10	30		ACEERN
Cc1cc(NC[C@@H](C)C#N)nc(N)n1	306202514	345091921	/nfs/dbraw/zinc/09/19/21/345091921.db2.gz	WJDZNQQQEPJPNO-LURJTMIESA-N	0	0	191.238	0.939	10	30		ACEERN
N#CCNC(=O)C1=COCCC1	306202610	345091993	/nfs/dbraw/zinc/09/19/93/345091993.db2.gz	WTIACCUVUGHWMQ-UHFFFAOYSA-N	0	0	166.180	0.320	10	30		ACEERN
N#CC1(NC(=O)[C@@H]2CCO2)CCC1	306204177	345092959	/nfs/dbraw/zinc/09/29/59/345092959.db2.gz	ZGOKRBMOZTVHEY-ZETCQYMHSA-N	0	0	180.207	0.338	10	30		ACEERN
N#CC1(NC(=O)[C@H]2CCO2)CCC1	306204171	345093360	/nfs/dbraw/zinc/09/33/60/345093360.db2.gz	ZGOKRBMOZTVHEY-SSDOTTSWSA-N	0	0	180.207	0.338	10	30		ACEERN
C[C@@]1([C@H]2CCOC2)CO1	306204512	345093616	/nfs/dbraw/zinc/09/36/16/345093616.db2.gz	QCXKARTZCVEWEG-BQBZGAKWSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@@]1([C@@H]2CCOC2)CO1	306204529	345093623	/nfs/dbraw/zinc/09/36/23/345093623.db2.gz	QCXKARTZCVEWEG-RQJHMYQMSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@]1([C@@H]2CCOC2)CO1	306204522	345093687	/nfs/dbraw/zinc/09/36/87/345093687.db2.gz	QCXKARTZCVEWEG-RNFRBKRXSA-N	0	0	128.171	0.812	10	30		ACEERN
C[C@]1([C@H]2CCOC2)CO1	306204513	345093899	/nfs/dbraw/zinc/09/38/99/345093899.db2.gz	QCXKARTZCVEWEG-NKWVEPMBSA-N	0	0	128.171	0.812	10	30		ACEERN
NN=C(N)c1ccsc1Cl	306272813	345160842	/nfs/dbraw/zinc/16/08/42/345160842.db2.gz	YEFSAAAALPQVJN-UHFFFAOYSA-N	0	0	175.644	0.981	10	30		ACEERN
N#CCOC(=O)c1ccnc(F)c1	306206457	345095776	/nfs/dbraw/zinc/09/57/76/345095776.db2.gz	CAPGBPNGIVJHPA-UHFFFAOYSA-N	0	0	180.138	0.901	10	30		ACEERN
C#CC(=O)NCc1ccc(Cl)nc1	306206547	345095912	/nfs/dbraw/zinc/09/59/12/345095912.db2.gz	CEEAYVFQOUWBSX-UHFFFAOYSA-N	0	0	194.621	0.984	10	30		ACEERN
Cc1cc([C@H](O)C=O)sn1	306207102	345096521	/nfs/dbraw/zinc/09/65/21/345096521.db2.gz	QMLXYGUNHUJNIU-RXMQYKEDSA-N	0	0	157.194	0.684	10	30		ACEERN
Cc1cc([C@@H](O)C=O)sn1	306207103	345096469	/nfs/dbraw/zinc/09/64/69/345096469.db2.gz	QMLXYGUNHUJNIU-YFKPBYRVSA-N	0	0	157.194	0.684	10	30		ACEERN
CC(C)=CC(=O)c1cn(C)nn1	306207061	345096487	/nfs/dbraw/zinc/09/64/87/345096487.db2.gz	JRQRYRPWKSYZCX-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CC[C@@H]1C	306207577	345097011	/nfs/dbraw/zinc/09/70/11/345097011.db2.gz	YJIRVXBJMJCIGE-JGVFFNPUSA-N	0	0	182.292	0.882	10	30		ACEERN
C=C1CCCN(C(=O)[C@H](O)CC)C1	306208078	345097082	/nfs/dbraw/zinc/09/70/82/345097082.db2.gz	AWCNFPQKMCKNQZ-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CC[C@H]1C	306207575	345097111	/nfs/dbraw/zinc/09/71/11/345097111.db2.gz	YJIRVXBJMJCIGE-HTQZYQBOSA-N	0	0	182.292	0.882	10	30		ACEERN
C#CCNC(=S)N[C@H]1CC[C@H]1C	306207579	345097131	/nfs/dbraw/zinc/09/71/31/345097131.db2.gz	YJIRVXBJMJCIGE-SFYZADRCSA-N	0	0	182.292	0.882	10	30		ACEERN
C#CCNC(=S)N[C@H]1CC[C@@H]1C	306207580	345097150	/nfs/dbraw/zinc/09/71/50/345097150.db2.gz	YJIRVXBJMJCIGE-YUMQZZPRSA-N	0	0	182.292	0.882	10	30		ACEERN
N#Cc1ncc(F)c(N)n1	306208296	345097500	/nfs/dbraw/zinc/09/75/00/345097500.db2.gz	LNKVXEDSIMAWST-UHFFFAOYSA-N	0	0	138.105	0.070	10	30		ACEERN
C#CC(=O)NOC(C)C	306208496	345097628	/nfs/dbraw/zinc/09/76/28/345097628.db2.gz	HRDITUMGFFXPRC-UHFFFAOYSA-N	0	0	127.143	0.076	10	30		ACEERN
N#CC1(NC(=O)c2ccno2)CC1	306208233	345097645	/nfs/dbraw/zinc/09/76/45/345097645.db2.gz	BGKNUHZEBLJJHS-UHFFFAOYSA-N	0	0	177.163	0.461	10	30		ACEERN
C#CCCNc1ncc(F)c(N)n1	306208229	345097699	/nfs/dbraw/zinc/09/76/99/345097699.db2.gz	LBGFKJJDWLRERS-UHFFFAOYSA-N	0	0	180.186	0.633	10	30		ACEERN
Cc1ncc(C#N)c(N2CCC2)n1	306208395	345097745	/nfs/dbraw/zinc/09/77/45/345097745.db2.gz	BDFKLUWJASSADT-UHFFFAOYSA-N	0	0	174.207	0.867	10	30		ACEERN
COc1cncc(NCCC#N)n1	306208263	345097820	/nfs/dbraw/zinc/09/78/20/345097820.db2.gz	BAEWZPGNLMFAAQ-UHFFFAOYSA-N	0	0	178.195	0.811	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCO[C@@H]1C	306209059	345098072	/nfs/dbraw/zinc/09/80/72/345098072.db2.gz	HSRMSTQKNLLGPT-HTQZYQBOSA-N	0	0	182.223	0.096	10	30		ACEERN
CO[C@H]1CCC[C@@H]1/C(N)=N/O	306208712	345098096	/nfs/dbraw/zinc/09/80/96/345098096.db2.gz	MCJBFQYIXFXLEM-WDSKDSINSA-N	0	0	158.201	0.548	10	30		ACEERN
C[C@H]1CCC[C@]1(O)CNCC#N	306208938	345098123	/nfs/dbraw/zinc/09/81/23/345098123.db2.gz	SCUVIEFMIGFGCQ-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@H]1CCC[C@@]1(O)CNCC#N	306208937	345098196	/nfs/dbraw/zinc/09/81/96/345098196.db2.gz	SCUVIEFMIGFGCQ-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
CO[C@@H]1CCC[C@H]1/C(N)=N/O	306208710	345098203	/nfs/dbraw/zinc/09/82/03/345098203.db2.gz	MCJBFQYIXFXLEM-PHDIDXHHSA-N	0	0	158.201	0.548	10	30		ACEERN
C[C@@H]1CCC[C@@]1(O)CNCC#N	306208939	345098222	/nfs/dbraw/zinc/09/82/22/345098222.db2.gz	SCUVIEFMIGFGCQ-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
CO[C@@H]1CCC[C@@H]1/C(N)=N/O	306208709	345098402	/nfs/dbraw/zinc/09/84/02/345098402.db2.gz	MCJBFQYIXFXLEM-NTSWFWBYSA-N	0	0	158.201	0.548	10	30		ACEERN
C[C@@H]1CCC[C@]1(O)CNCC#N	306208936	345098446	/nfs/dbraw/zinc/09/84/46/345098446.db2.gz	SCUVIEFMIGFGCQ-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
CO[C@H]1CCC[C@H]1/C(N)=N/O	306208711	345098471	/nfs/dbraw/zinc/09/84/71/345098471.db2.gz	MCJBFQYIXFXLEM-RITPCOANSA-N	0	0	158.201	0.548	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@@H]1CCOC1	306209203	345098799	/nfs/dbraw/zinc/09/87/99/345098799.db2.gz	BIBNVVVKLXVBFE-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
O=C(C1=COCC1)c1cn[nH]n1	306209097	345098863	/nfs/dbraw/zinc/09/88/63/345098863.db2.gz	HXRWBAPFCMXJHE-UHFFFAOYSA-N	0	0	165.152	0.292	10	30		ACEERN
CCOC1(C#N)CCN(C(C)=O)CC1	306209292	345098880	/nfs/dbraw/zinc/09/88/80/345098880.db2.gz	FRDCBAPZVWCXGU-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@](O)(C=O)c1ccc[nH]1	306209354	345098942	/nfs/dbraw/zinc/09/89/42/345098942.db2.gz	MUESJTONJPMOSI-ZETCQYMHSA-N	0	0	139.154	0.421	10	30		ACEERN
CCC#C[C@H](C)N(C)CC(=O)NC	306209187	345098965	/nfs/dbraw/zinc/09/89/65/345098965.db2.gz	FPQWVCMIOKNVAQ-VIFPVBQESA-N	0	0	182.267	0.466	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@H]1CCOC1	306209208	345098972	/nfs/dbraw/zinc/09/89/72/345098972.db2.gz	BIBNVVVKLXVBFE-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@H]1CCOC1	306209210	345099022	/nfs/dbraw/zinc/09/90/22/345099022.db2.gz	BIBNVVVKLXVBFE-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@@H]1CCOC1	306209201	345099025	/nfs/dbraw/zinc/09/90/25/345099025.db2.gz	BIBNVVVKLXVBFE-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C[C@@](O)(C=O)c1ccc[nH]1	306209351	345099068	/nfs/dbraw/zinc/09/90/68/345099068.db2.gz	MUESJTONJPMOSI-SSDOTTSWSA-N	0	0	139.154	0.421	10	30		ACEERN
C#CC(=O)NN1CCCCC1	306209491	345099442	/nfs/dbraw/zinc/09/94/42/345099442.db2.gz	CEEKOACGHUVLRB-UHFFFAOYSA-N	0	0	152.197	0.137	10	30		ACEERN
C[C@@H]1CCN1c1cc(C#N)ncn1	306210206	345099705	/nfs/dbraw/zinc/09/97/05/345099705.db2.gz	GINYAEVVABGRFR-SSDOTTSWSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H]1CCN1c1cc(C#N)ncn1	306210208	345099953	/nfs/dbraw/zinc/09/99/53/345099953.db2.gz	GINYAEVVABGRFR-ZETCQYMHSA-N	0	0	174.207	0.947	10	30		ACEERN
CN(CCO)c1ccncc1C#N	306210553	345100027	/nfs/dbraw/zinc/10/00/27/345100027.db2.gz	ISBQYUNDDFKNEV-UHFFFAOYSA-N	0	0	177.207	0.382	10	30		ACEERN
Cc1nc(F)ccc1/C=N/N	306210812	345100658	/nfs/dbraw/zinc/10/06/58/345100658.db2.gz	GPDGQWKOMOMGMG-ONNFQVAWSA-N	0	0	153.160	0.822	10	30		ACEERN
N#CCNC(=O)C#CC1CCC1	306211036	345100664	/nfs/dbraw/zinc/10/06/64/345100664.db2.gz	DMMBXEKHEPMOBX-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CC/C=C/C(=O)N[C@H](C)C#N	306211080	345100714	/nfs/dbraw/zinc/10/07/14/345100714.db2.gz	DRKYPOGZXZHURZ-SMMXGFFBSA-N	0	0	152.197	0.981	10	30		ACEERN
CC#CC(=O)N1Cc2c[nH]nc2C1	306211126	345100717	/nfs/dbraw/zinc/10/07/17/345100717.db2.gz	UNLCEHMJHYKFKU-UHFFFAOYSA-N	0	0	175.191	0.275	10	30		ACEERN
CC/C=C/C(=O)N[C@@H](C)C#N	306211079	345100734	/nfs/dbraw/zinc/10/07/34/345100734.db2.gz	DRKYPOGZXZHURZ-KPJROHGDSA-N	0	0	152.197	0.981	10	30		ACEERN
C#CCON1CCC(=O)[C@@H](C)[C@@H]1C	306211716	345101044	/nfs/dbraw/zinc/10/10/44/345101044.db2.gz	SCVAPFKBSRVUMB-IUCAKERBSA-N	0	0	181.235	0.851	10	30		ACEERN
C#CCON1CCC(=O)[C@H](C)[C@H]1C	306211717	345101420	/nfs/dbraw/zinc/10/14/20/345101420.db2.gz	SCVAPFKBSRVUMB-RKDXNWHRSA-N	0	0	181.235	0.851	10	30		ACEERN
C#CCON1CCC(=O)[C@H](C)[C@@H]1C	306211714	345101423	/nfs/dbraw/zinc/10/14/23/345101423.db2.gz	SCVAPFKBSRVUMB-BDAKNGLRSA-N	0	0	181.235	0.851	10	30		ACEERN
C#CCON1CCC(=O)[C@@H](C)[C@H]1C	306211715	345101515	/nfs/dbraw/zinc/10/15/15/345101515.db2.gz	SCVAPFKBSRVUMB-DTWKUNHWSA-N	0	0	181.235	0.851	10	30		ACEERN
C#CC(C)(C)NC(=O)c1cnon1	306212270	345101903	/nfs/dbraw/zinc/10/19/03/345101903.db2.gz	RNASISHTAXAQHX-UHFFFAOYSA-N	0	0	179.179	0.211	10	30		ACEERN
C=C[C@@H](NN)C(C)(F)F	306212335	345102026	/nfs/dbraw/zinc/10/20/26/345102026.db2.gz	RZDQZYVEXWWGCT-SCSAIBSYSA-N	0	0	136.145	0.660	10	30		ACEERN
C=C[C@H](NN)C(C)(F)F	306212334	345102072	/nfs/dbraw/zinc/10/20/72/345102072.db2.gz	RZDQZYVEXWWGCT-BYPYZUCNSA-N	0	0	136.145	0.660	10	30		ACEERN
CC[C@H](S)C(=O)N1CCOCC1	306212389	345102617	/nfs/dbraw/zinc/10/26/17/345102617.db2.gz	VOIQYHCWGBUNSI-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
CC[C@@H](S)C(=O)N1CCOCC1	306212388	345102662	/nfs/dbraw/zinc/10/26/62/345102662.db2.gz	VOIQYHCWGBUNSI-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
Cc1cn(CC=O)ccc1=O	306213384	345103183	/nfs/dbraw/zinc/10/31/83/345103183.db2.gz	UTGWCIIMDJZMTO-UHFFFAOYSA-N	0	0	151.165	0.356	10	30		ACEERN
COCc1cncc(C(=O)NO)c1	306213131	345103348	/nfs/dbraw/zinc/10/33/48/345103348.db2.gz	WUIZKYISJSYCKE-UHFFFAOYSA-N	0	0	182.179	0.347	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N[C@H](C)C#N	306213278	345103352	/nfs/dbraw/zinc/10/33/52/345103352.db2.gz	UDKBIAGZLZGZFE-APPZFPTMSA-N	0	0	179.223	0.955	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N[C@H](C)C#N	306213281	345103481	/nfs/dbraw/zinc/10/34/81/345103481.db2.gz	UDKBIAGZLZGZFE-VXNVDRBHSA-N	0	0	179.223	0.955	10	30		ACEERN
N#CCC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21	306213560	345103773	/nfs/dbraw/zinc/10/37/73/345103773.db2.gz	UWDFNEKUHZIYJR-GJMOJQLCSA-N	0	0	164.208	0.815	10	30		ACEERN
N#CCC(=O)N[C@@H]1CC[C@H]2C[C@H]21	306213562	345104201	/nfs/dbraw/zinc/10/42/01/345104201.db2.gz	UWDFNEKUHZIYJR-XLPZGREQSA-N	0	0	164.208	0.815	10	30		ACEERN
C#CCN(C)C(=O)Nc1cn[nH]c1	306214070	345104391	/nfs/dbraw/zinc/10/43/91/345104391.db2.gz	YALNSEFZBUXUJZ-UHFFFAOYSA-N	0	0	178.195	0.507	10	30		ACEERN
C[C@@H](O)CCNc1cc(C#N)ncn1	306214451	345105101	/nfs/dbraw/zinc/10/51/01/345105101.db2.gz	XFGVKTXEUXTXBB-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
Cc1cnc([C@@]2(C#N)CCOC2)nc1	306214622	345105033	/nfs/dbraw/zinc/10/50/33/345105033.db2.gz	NDMFYDTXHIWZAC-SNVBAGLBSA-N	0	0	189.218	0.967	10	30		ACEERN
Cc1cnc([C@]2(C#N)CCOC2)nc1	306214621	345105441	/nfs/dbraw/zinc/10/54/41/345105441.db2.gz	NDMFYDTXHIWZAC-JTQLQIEISA-N	0	0	189.218	0.967	10	30		ACEERN
CCN1CCN(C(C#N)C#N)CC1	306215105	345106302	/nfs/dbraw/zinc/10/63/02/345106302.db2.gz	NZCCAHCCTCJDSU-UHFFFAOYSA-N	0	0	178.239	0.040	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCSC1	306215469	345106343	/nfs/dbraw/zinc/10/63/43/345106343.db2.gz	HWWOUIMOFMYXBA-SSDOTTSWSA-N	0	0	169.249	0.631	10	30		ACEERN
C#CC(=O)N[C@H](C)CC(F)F	306215455	345106346	/nfs/dbraw/zinc/10/63/46/345106346.db2.gz	HTPQVHHNPBXUFV-RXMQYKEDSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC(=O)N[C@H]1CCCSC1	306215470	345106360	/nfs/dbraw/zinc/10/63/60/345106360.db2.gz	HWWOUIMOFMYXBA-ZETCQYMHSA-N	0	0	169.249	0.631	10	30		ACEERN
C#CC(=O)N[C@@H](C)CC(F)F	306215456	345106427	/nfs/dbraw/zinc/10/64/27/345106427.db2.gz	HTPQVHHNPBXUFV-YFKPBYRVSA-N	0	0	161.151	0.780	10	30		ACEERN
FC1(F)CCN(C[C@H]2CO2)C1	306216040	345107485	/nfs/dbraw/zinc/10/74/85/345107485.db2.gz	OYCYFYNJAJOSET-LURJTMIESA-N	0	0	163.167	0.726	10	30		ACEERN
FC1(F)CCN(C[C@@H]2CO2)C1	306216041	345107847	/nfs/dbraw/zinc/10/78/47/345107847.db2.gz	OYCYFYNJAJOSET-ZCFIWIBFSA-N	0	0	163.167	0.726	10	30		ACEERN
O=C1C=C(NNC2CC2)NC1	306216919	345108487	/nfs/dbraw/zinc/10/84/87/345108487.db2.gz	JHPNYULRBUQXEA-UHFFFAOYSA-N	0	0	153.185	0.097	10	30		ACEERN
CC#CC(=O)NC1=NCCS1	306216908	345108505	/nfs/dbraw/zinc/10/85/05/345108505.db2.gz	JFSCXZJMFSWPMV-UHFFFAOYSA-N	0	0	168.221	0.229	10	30		ACEERN
C#CCN[C@]1(C#N)COCC1(C)C	306218185	345110108	/nfs/dbraw/zinc/11/01/08/345110108.db2.gz	DZALJOASLFOBNG-SNVBAGLBSA-N	0	0	178.235	0.528	10	30		ACEERN
C#CCN[C@@]1(C#N)COCC1(C)C	306217984	345110358	/nfs/dbraw/zinc/11/03/58/345110358.db2.gz	DZALJOASLFOBNG-JTQLQIEISA-N	0	0	178.235	0.528	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H]1C1CC1	306218747	345110637	/nfs/dbraw/zinc/11/06/37/345110637.db2.gz	LYQTTYLIGNNSRI-YUMQZZPRSA-N	0	0	149.193	0.534	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]1C1CC1	306218744	345110670	/nfs/dbraw/zinc/11/06/70/345110670.db2.gz	LYQTTYLIGNNSRI-HTQZYQBOSA-N	0	0	149.193	0.534	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]1C1CC1	306218746	345110742	/nfs/dbraw/zinc/11/07/42/345110742.db2.gz	LYQTTYLIGNNSRI-SFYZADRCSA-N	0	0	149.193	0.534	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1C1CC1	306218745	345110858	/nfs/dbraw/zinc/11/08/58/345110858.db2.gz	LYQTTYLIGNNSRI-JGVFFNPUSA-N	0	0	149.193	0.534	10	30		ACEERN
CC1(C)C[C@H]1C(=O)NCC#CCO	306219928	345112536	/nfs/dbraw/zinc/11/25/36/345112536.db2.gz	NOSDRJZECQEMMD-QMMMGPOBSA-N	0	0	181.235	0.144	10	30		ACEERN
C#C[C@]1(O)CCOC1(C)C	306220700	345113620	/nfs/dbraw/zinc/11/36/20/345113620.db2.gz	IDRDXVDFWRJPES-QMMMGPOBSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@@]1(O)CCOC1(C)C	306220699	345113628	/nfs/dbraw/zinc/11/36/28/345113628.db2.gz	IDRDXVDFWRJPES-MRVPVSSYSA-N	0	0	140.182	0.550	10	30		ACEERN
CC1(C)OCC[C@]1(O)CCC=O	306220640	345113629	/nfs/dbraw/zinc/11/36/29/345113629.db2.gz	VCUSMXNKZWAFRB-SECBINFHSA-N	0	0	172.224	0.896	10	30		ACEERN
CC1(C)OCC[C@@]1(O)CCC=O	306220642	345113723	/nfs/dbraw/zinc/11/37/23/345113723.db2.gz	VCUSMXNKZWAFRB-VIFPVBQESA-N	0	0	172.224	0.896	10	30		ACEERN
N/C(CN1CCC(F)(F)C1)=N\O	306220731	345113812	/nfs/dbraw/zinc/11/38/12/345113812.db2.gz	IHNGDRZIEHEHPT-UHFFFAOYSA-N	0	0	179.170	0.074	10	30		ACEERN
CN1CC(Nc2cnc(C#N)cn2)C1	306221512	345114325	/nfs/dbraw/zinc/11/43/25/345114325.db2.gz	WDMJZBAFCULXST-UHFFFAOYSA-N	0	0	189.222	0.074	10	30		ACEERN
C=C(COC)[C@]1(O)COCC1(C)C	306221911	345114766	/nfs/dbraw/zinc/11/47/66/345114766.db2.gz	JYOJQWVIJDXLGL-SNVBAGLBSA-N	0	0	186.251	0.977	10	30		ACEERN
FC1(F)CN(C[C@H]2CO2)CC1(F)F	306222226	345114826	/nfs/dbraw/zinc/11/48/26/345114826.db2.gz	JZWKOOQBIOUSTQ-YFKPBYRVSA-N	0	0	199.147	0.971	10	30		ACEERN
CC(C)(C)C(=O)[C@H](C#N)C(N)=O	306221988	345114907	/nfs/dbraw/zinc/11/49/07/345114907.db2.gz	WVBVCBWOWKJTAF-YFKPBYRVSA-N	0	0	168.196	0.227	10	30		ACEERN
C#C[C@H](N)C[NH+]1CCCCC1	306221900	345114915	/nfs/dbraw/zinc/11/49/15/345114915.db2.gz	JVQRQYWJEQPDOD-VIFPVBQESA-N	0	0	152.241	0.433	10	30		ACEERN
CC(C)(C)C(=O)[C@@H](C#N)C(N)=O	306221987	345114946	/nfs/dbraw/zinc/11/49/46/345114946.db2.gz	WVBVCBWOWKJTAF-RXMQYKEDSA-N	0	0	168.196	0.227	10	30		ACEERN
CN1CCCN(C[C@H]2CO2)C1=O	306222416	345115223	/nfs/dbraw/zinc/11/52/23/345115223.db2.gz	KLYSBVUXSZDJOO-ZETCQYMHSA-N	0	0	170.212	0.143	10	30		ACEERN
C#CC(=O)N[C@H](C#N)C(C)C	306222653	345115487	/nfs/dbraw/zinc/11/54/87/345115487.db2.gz	QXRFCXHDSUWUPY-SSDOTTSWSA-N	0	0	150.181	0.284	10	30		ACEERN
C#CC(=O)N[C@@H](C#N)C(C)C	306222654	345115529	/nfs/dbraw/zinc/11/55/29/345115529.db2.gz	QXRFCXHDSUWUPY-ZETCQYMHSA-N	0	0	150.181	0.284	10	30		ACEERN
N#C[C@@]1(C[C@H]2CO2)CCOC1	306223243	345115711	/nfs/dbraw/zinc/11/57/11/345115711.db2.gz	RTXLOTYXJCCUTC-YUMQZZPRSA-N	0	0	153.181	0.706	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@@H]1C[C@H]1CO	306223017	345115715	/nfs/dbraw/zinc/11/57/15/345115715.db2.gz	RFUQIMWMDPYCBN-NKWVEPMBSA-N	0	0	182.223	0.033	10	30		ACEERN
N#C[C@]1(C[C@@H]2CO2)CCOC1	306223240	345115760	/nfs/dbraw/zinc/11/57/60/345115760.db2.gz	RTXLOTYXJCCUTC-HTQZYQBOSA-N	0	0	153.181	0.706	10	30		ACEERN
N#C[C@@]1(C[C@@H]2CO2)CCOC1	306223242	345115772	/nfs/dbraw/zinc/11/57/72/345115772.db2.gz	RTXLOTYXJCCUTC-SFYZADRCSA-N	0	0	153.181	0.706	10	30		ACEERN
N#C[C@]1(C[C@H]2CO2)CCOC1	306223241	345116012	/nfs/dbraw/zinc/11/60/12/345116012.db2.gz	RTXLOTYXJCCUTC-JGVFFNPUSA-N	0	0	153.181	0.706	10	30		ACEERN
C=CCNC(=O)Nc1nnc(C)[nH]1	306223333	345116477	/nfs/dbraw/zinc/11/64/77/345116477.db2.gz	YKRDRTRHXQFSLK-UHFFFAOYSA-N	0	0	181.199	0.421	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@H]1C	306223969	345117062	/nfs/dbraw/zinc/11/70/62/345117062.db2.gz	CQYZUEQUEUAUJZ-RNFRBKRXSA-N	0	0	137.182	0.534	10	30		ACEERN
N#Cc1cccc(N2C[C@H](O)CO2)n1	306224473	345117611	/nfs/dbraw/zinc/11/76/11/345117611.db2.gz	UACSVBSEFAHZOZ-QMMMGPOBSA-N	0	0	191.190	0.066	10	30		ACEERN
CO[C@H]1COCC[C@]1(C#N)OC	306224628	345117619	/nfs/dbraw/zinc/11/76/19/345117619.db2.gz	ZZIBPDTXTDOMPY-JGVFFNPUSA-N	0	0	171.196	0.330	10	30		ACEERN
C#CC(=O)N[C@H](CO)C1CCCC1	306224749	345117629	/nfs/dbraw/zinc/11/76/29/345117629.db2.gz	FBGBNWKDQWKKBP-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CO[C@@H]1COCC[C@@]1(C#N)OC	306224629	345117638	/nfs/dbraw/zinc/11/76/38/345117638.db2.gz	ZZIBPDTXTDOMPY-SFYZADRCSA-N	0	0	171.196	0.330	10	30		ACEERN
CO[C@H]1COCC[C@@]1(C#N)OC	306224630	345117666	/nfs/dbraw/zinc/11/76/66/345117666.db2.gz	ZZIBPDTXTDOMPY-YUMQZZPRSA-N	0	0	171.196	0.330	10	30		ACEERN
C#CC(=O)N[C@@H](CO)C1CCCC1	306224751	345117712	/nfs/dbraw/zinc/11/77/12/345117712.db2.gz	FBGBNWKDQWKKBP-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
N#Cc1cccc(N2C[C@@H](O)CO2)n1	306224471	345117719	/nfs/dbraw/zinc/11/77/19/345117719.db2.gz	UACSVBSEFAHZOZ-MRVPVSSYSA-N	0	0	191.190	0.066	10	30		ACEERN
CC1(C)COC[C@@H]1NCC#N	306225008	345118199	/nfs/dbraw/zinc/11/81/99/345118199.db2.gz	LKGFYVHRATUROP-ZETCQYMHSA-N	0	0	154.213	0.525	10	30		ACEERN
CC1(C)COC[C@H]1NCC#N	306225006	345118407	/nfs/dbraw/zinc/11/84/07/345118407.db2.gz	LKGFYVHRATUROP-SSDOTTSWSA-N	0	0	154.213	0.525	10	30		ACEERN
C[C@H](O)C[C@]1(C#N)CCCN1	306225378	345118888	/nfs/dbraw/zinc/11/88/88/345118888.db2.gz	BDFTYXSYKVSQDC-YUMQZZPRSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@@H](O)C[C@]1(C#N)CCCN1	306225377	345118903	/nfs/dbraw/zinc/11/89/03/345118903.db2.gz	BDFTYXSYKVSQDC-SFYZADRCSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@@H](O)C[C@@]1(C#N)CCCN1	306225375	345118925	/nfs/dbraw/zinc/11/89/25/345118925.db2.gz	BDFTYXSYKVSQDC-HTQZYQBOSA-N	0	0	154.213	0.403	10	30		ACEERN
O=C1CCCN1/N=C/c1ccc[nH]1	306225396	345118953	/nfs/dbraw/zinc/11/89/53/345118953.db2.gz	FQHNPWDMMQUSBS-YRNVUSSQSA-N	0	0	177.207	0.971	10	30		ACEERN
C[C@H](O)C[C@@]1(C#N)CCCN1	306225376	345119114	/nfs/dbraw/zinc/11/91/14/345119114.db2.gz	BDFTYXSYKVSQDC-JGVFFNPUSA-N	0	0	154.213	0.403	10	30		ACEERN
CC(C)(O)C#Cc1cccc(=O)[nH]1	306226388	345119800	/nfs/dbraw/zinc/11/98/00/345119800.db2.gz	FYLOUUOJZSZEIN-UHFFFAOYSA-N	0	0	177.203	0.910	10	30		ACEERN
C#CCONc1cc(=O)[nH]cn1	306227647	345120637	/nfs/dbraw/zinc/12/06/37/345120637.db2.gz	DMHBXGJVYOFLNF-UHFFFAOYSA-N	0	0	165.152	0.159	10	30		ACEERN
C#CCNCc1nnsc1Cl	306227226	345120726	/nfs/dbraw/zinc/12/07/26/345120726.db2.gz	WKCJGCNGUQDIGC-UHFFFAOYSA-N	0	0	187.655	0.914	10	30		ACEERN
CC#CCn1ccncc1=O	306228332	345121331	/nfs/dbraw/zinc/12/13/31/345121331.db2.gz	DWQGRSRBSMQVOV-UHFFFAOYSA-N	0	0	148.165	0.267	10	30		ACEERN
C#CC[C@@H](C)Nc1nccc(CO)n1	306228711	345122013	/nfs/dbraw/zinc/12/20/13/345122013.db2.gz	XUASMCGMVPCQIA-MRVPVSSYSA-N	0	0	191.234	0.793	10	30		ACEERN
C#CC[C@H](C)Nc1nccc(CO)n1	306228712	345122034	/nfs/dbraw/zinc/12/20/34/345122034.db2.gz	XUASMCGMVPCQIA-QMMMGPOBSA-N	0	0	191.234	0.793	10	30		ACEERN
Cn1cc(C2=CC(=O)CCC2)nn1	306229424	345122407	/nfs/dbraw/zinc/12/24/07/345122407.db2.gz	KAQQOEBNXVLBCZ-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
Cc1n[nH]c(C)c1[C@H](C)C(=O)NO	306229305	345122411	/nfs/dbraw/zinc/12/24/11/345122411.db2.gz	YIPQRCVJPOBBIG-BYPYZUCNSA-N	0	0	183.211	0.635	10	30		ACEERN
CN(CCC#N)c1ncncc1C#N	306229406	345122457	/nfs/dbraw/zinc/12/24/57/345122457.db2.gz	JUDRLHKCXWGXCL-UHFFFAOYSA-N	0	0	187.206	0.698	10	30		ACEERN
CC(C)(O)C(=O)C1=COCC1	306229219	345122609	/nfs/dbraw/zinc/12/26/09/345122609.db2.gz	XWWAPJBOWVQPQC-UHFFFAOYSA-N	0	0	156.181	0.631	10	30		ACEERN
Cc1n[nH]c(C)c1[C@@H](C)C(=O)NO	306229306	345122628	/nfs/dbraw/zinc/12/26/28/345122628.db2.gz	YIPQRCVJPOBBIG-SCSAIBSYSA-N	0	0	183.211	0.635	10	30		ACEERN
C[C@H]1CC[C@@]1(C#N)OCCO	306230592	345123973	/nfs/dbraw/zinc/12/39/73/345123973.db2.gz	ZTVMZEJCDYHLMV-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
C#CC[C@H](CC)NC(=S)NC	306230637	345123977	/nfs/dbraw/zinc/12/39/77/345123977.db2.gz	ZZDDJXMPKUYPOL-ZETCQYMHSA-N	0	0	170.281	0.882	10	30		ACEERN
C[C@@H]1CC[C@]1(C#N)OCCO	306230589	345123984	/nfs/dbraw/zinc/12/39/84/345123984.db2.gz	ZTVMZEJCDYHLMV-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
C[C@H]1CC[C@]1(C#N)OCCO	306230590	345124189	/nfs/dbraw/zinc/12/41/89/345124189.db2.gz	ZTVMZEJCDYHLMV-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
C#CC[C@@H](CC)NC(=S)NC	306230636	345124238	/nfs/dbraw/zinc/12/42/38/345124238.db2.gz	ZZDDJXMPKUYPOL-SSDOTTSWSA-N	0	0	170.281	0.882	10	30		ACEERN
C[C@@H]1CC[C@@]1(C#N)OCCO	306230591	345124373	/nfs/dbraw/zinc/12/43/73/345124373.db2.gz	ZTVMZEJCDYHLMV-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
C#CC(=O)NC1(C#N)CCSCC1	306231135	345124556	/nfs/dbraw/zinc/12/45/56/345124556.db2.gz	LVYMSUROJXSYIE-UHFFFAOYSA-N	0	0	194.259	0.525	10	30		ACEERN
C#CCNc1ncc(F)c(N)n1	306231106	345124870	/nfs/dbraw/zinc/12/48/70/345124870.db2.gz	DLBYFAXVTHMKSI-UHFFFAOYSA-N	0	0	166.159	0.243	10	30		ACEERN
Cc1cnc(C#N)cc1NCCO	306232038	345125862	/nfs/dbraw/zinc/12/58/62/345125862.db2.gz	KIXKDOQEOBUQLS-UHFFFAOYSA-N	0	0	177.207	0.666	10	30		ACEERN
C[C@@H](CC#N)N[C@H]1CC(=O)N(C)C1	306233055	345126399	/nfs/dbraw/zinc/12/63/99/345126399.db2.gz	KWVSWLMYZZSJIA-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
CCC(=O)N[C@@H](C#N)[C@@H]1CCOC1	306233032	345126438	/nfs/dbraw/zinc/12/64/38/345126438.db2.gz	KUJWKBWVELTCAV-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
CCC(=O)N[C@H](C#N)[C@H]1CCOC1	306233031	345126457	/nfs/dbraw/zinc/12/64/57/345126457.db2.gz	KUJWKBWVELTCAV-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
CNS(=O)(=O)CC1(C#N)CCC1	306232879	345126508	/nfs/dbraw/zinc/12/65/08/345126508.db2.gz	CNMDEIIOSXJNHH-UHFFFAOYSA-N	0	0	188.252	0.229	10	30		ACEERN
C[C@H](CC#N)N[C@H]1CC(=O)N(C)C1	306233054	345126523	/nfs/dbraw/zinc/12/65/23/345126523.db2.gz	KWVSWLMYZZSJIA-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](CC#N)N[C@@H]1CC(=O)N(C)C1	306233052	345126605	/nfs/dbraw/zinc/12/66/05/345126605.db2.gz	KWVSWLMYZZSJIA-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](CC#N)N[C@@H]1CC(=O)N(C)C1	306233053	345126638	/nfs/dbraw/zinc/12/66/38/345126638.db2.gz	KWVSWLMYZZSJIA-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CCC(=O)N[C@H](C#N)[C@@H]1CCOC1	306233030	345126641	/nfs/dbraw/zinc/12/66/41/345126641.db2.gz	KUJWKBWVELTCAV-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
CCC(=O)N[C@@H](C#N)[C@H]1CCOC1	306233033	345126646	/nfs/dbraw/zinc/12/66/46/345126646.db2.gz	KUJWKBWVELTCAV-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
CC#CC[C@@H](NN)C(C)(F)F	306234009	345127024	/nfs/dbraw/zinc/12/70/24/345127024.db2.gz	MVUQJZIYSWNQIX-ZCFIWIBFSA-N	0	0	162.183	0.887	10	30		ACEERN
C=CCNc1ccc(C#N)nn1	306233868	345127121	/nfs/dbraw/zinc/12/71/21/345127121.db2.gz	FSVYZHACRMYJQV-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
CC#CC[C@H](NN)C(C)(F)F	306234006	345127148	/nfs/dbraw/zinc/12/71/48/345127148.db2.gz	MVUQJZIYSWNQIX-LURJTMIESA-N	0	0	162.183	0.887	10	30		ACEERN
C#C[C@@H](N)C(C)(F)F	306234587	345127458	/nfs/dbraw/zinc/12/74/58/345127458.db2.gz	JRAAANGBPVRFLS-SCSAIBSYSA-N	0	0	119.114	0.602	10	30		ACEERN
C[C@]1(C(N)=O)CCCCN1CC#N	306234442	345127619	/nfs/dbraw/zinc/12/76/19/345127619.db2.gz	DHUZCIWWSDANBQ-SECBINFHSA-N	0	0	181.239	0.240	10	30		ACEERN
C#C[C@H](N)C(C)(F)F	306234586	345127771	/nfs/dbraw/zinc/12/77/71/345127771.db2.gz	JRAAANGBPVRFLS-BYPYZUCNSA-N	0	0	119.114	0.602	10	30		ACEERN
CC=CC(=O)c1cnn(C)n1	306235092	345128074	/nfs/dbraw/zinc/12/80/74/345128074.db2.gz	NCFQCVNTFMTMTG-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCCC1=O	306236486	345129201	/nfs/dbraw/zinc/12/92/01/345129201.db2.gz	HHBDQAZDTWNKSN-QMMMGPOBSA-N	0	0	179.219	0.495	10	30		ACEERN
C=C(C)Cn1cnc([N+](=O)[O-])n1	306236699	345129231	/nfs/dbraw/zinc/12/92/31/345129231.db2.gz	FEJDNOZXWLHMEB-UHFFFAOYSA-N	0	0	168.156	0.762	10	30		ACEERN
N#CCN1CCCc2n[nH]nc21	306235952	345129280	/nfs/dbraw/zinc/12/92/80/345129280.db2.gz	DZSHSDSYXQJXSS-UHFFFAOYSA-N	0	0	163.184	0.081	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(F)cn1	306236571	345129465	/nfs/dbraw/zinc/12/94/65/345129465.db2.gz	HUABZIMRPDCBLF-ZETCQYMHSA-N	0	0	183.186	0.575	10	30		ACEERN
N#CCNC(=O)C1CCC(=O)CC1	306236846	345129842	/nfs/dbraw/zinc/12/98/42/345129842.db2.gz	OJRSEAFJZXVTJY-UHFFFAOYSA-N	0	0	180.207	0.385	10	30		ACEERN
CNN=C1CCC(NC(C)=O)CC1	306236955	345129942	/nfs/dbraw/zinc/12/99/42/345129942.db2.gz	OHVMCMQUQDQNKW-UHFFFAOYSA-N	0	0	183.255	0.641	10	30		ACEERN
C#CCNc1cc(=O)c(Cl)nn1C	306237635	345130528	/nfs/dbraw/zinc/13/05/28/345130528.db2.gz	IGTSMVZLAGWVDF-UHFFFAOYSA-N	0	0	197.625	0.479	10	30		ACEERN
CC1(C)OCC[C@@]1(C#N)OCCO	306238057	345130813	/nfs/dbraw/zinc/13/08/13/345130813.db2.gz	PKKFGFSYRWMIEB-VIFPVBQESA-N	0	0	185.223	0.457	10	30		ACEERN
CC1(C)OCC[C@]1(C#N)OCCO	306238056	345131067	/nfs/dbraw/zinc/13/10/67/345131067.db2.gz	PKKFGFSYRWMIEB-SECBINFHSA-N	0	0	185.223	0.457	10	30		ACEERN
N#Cc1cnc(NO)c([N+](=O)[O-])c1	306238378	345131435	/nfs/dbraw/zinc/13/14/35/345131435.db2.gz	IVMUAVFBYCUEOT-UHFFFAOYSA-N	0	0	180.123	0.663	10	30		ACEERN
C#CCNc1cnn(C)c1[N+](=O)[O-]	306239006	345132278	/nfs/dbraw/zinc/13/22/78/345132278.db2.gz	JFZZYOQUMGUZMP-UHFFFAOYSA-N	0	0	180.167	0.373	10	30		ACEERN
Cc1[nH]nc(N[C@@H](C)[C@@H](C)O)c1C#N	306240682	345133059	/nfs/dbraw/zinc/13/30/59/345133059.db2.gz	QWQODXKHWSDTOG-CAHLUQPWSA-N	0	0	194.238	0.771	10	30		ACEERN
Cc1[nH]nc(N[C@H](C)[C@H](C)O)c1C#N	306240685	345133260	/nfs/dbraw/zinc/13/32/60/345133260.db2.gz	QWQODXKHWSDTOG-VDTYLAMSSA-N	0	0	194.238	0.771	10	30		ACEERN
Cc1[nH]nc(N[C@@H](C)[C@H](C)O)c1C#N	306240683	345133365	/nfs/dbraw/zinc/13/33/65/345133365.db2.gz	QWQODXKHWSDTOG-FSPLSTOPSA-N	0	0	194.238	0.771	10	30		ACEERN
Cc1[nH]nc(N[C@H](C)[C@@H](C)O)c1C#N	306240684	345133388	/nfs/dbraw/zinc/13/33/88/345133388.db2.gz	QWQODXKHWSDTOG-IYSWYEEDSA-N	0	0	194.238	0.771	10	30		ACEERN
C[C@H](/C(N)=N/O)N1CCC(F)(F)C1	306241800	345134287	/nfs/dbraw/zinc/13/42/87/345134287.db2.gz	RWWANXJODKBXER-RXMQYKEDSA-N	0	0	193.197	0.462	10	30		ACEERN
C[C@@H](/C(N)=N/O)N1CCC(F)(F)C1	306241801	345134326	/nfs/dbraw/zinc/13/43/26/345134326.db2.gz	RWWANXJODKBXER-YFKPBYRVSA-N	0	0	193.197	0.462	10	30		ACEERN
COc1cc(C)nc(/C(N)=N/O)c1	306243227	345135364	/nfs/dbraw/zinc/13/53/64/345135364.db2.gz	NQYAFHZTLVOFET-UHFFFAOYSA-N	0	0	181.195	0.493	10	30		ACEERN
Cc1occc1/C=N/NC(N)=S	306243826	345135963	/nfs/dbraw/zinc/13/59/63/345135963.db2.gz	APWGQBXFGRULHC-RUDMXATFSA-N	0	0	183.236	0.755	10	30		ACEERN
C#CCONc1cc(=O)[nH]c(C)n1	306244818	345136621	/nfs/dbraw/zinc/13/66/21/345136621.db2.gz	UNHOKLHPCDYGRB-UHFFFAOYSA-N	0	0	179.179	0.467	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ncccn1	306244540	345136741	/nfs/dbraw/zinc/13/67/41/345136741.db2.gz	MYKDHEGGRQCHCL-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cc(C)on1	306244563	345136760	/nfs/dbraw/zinc/13/67/60/345136760.db2.gz	NAZFLYVTSCSENI-SSDOTTSWSA-N	0	0	178.191	0.793	10	30		ACEERN
C#CC[n+]1cccc([O-])c1	306245054	345136887	/nfs/dbraw/zinc/13/68/87/345136887.db2.gz	YGUWEXBFDCETRS-UHFFFAOYSA-O	0	0	134.158	0.313	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1=CCCO1	306245361	345136978	/nfs/dbraw/zinc/13/69/78/345136978.db2.gz	NSFIOXPLLJTBKU-LURJTMIESA-N	0	0	166.180	0.319	10	30		ACEERN
C#C[C@H]([NH2+]CC)c1cn[nH]c1	306245445	345137002	/nfs/dbraw/zinc/13/70/02/345137002.db2.gz	CFTJVYABAKRHTM-QMMMGPOBSA-N	0	0	149.197	0.694	10	30		ACEERN
CC#CC(=O)NC1(C(F)F)CC1	306245338	345137028	/nfs/dbraw/zinc/13/70/28/345137028.db2.gz	NPAGACLFDNUDNU-UHFFFAOYSA-N	0	0	173.162	0.924	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=CCCO1	306245362	345137250	/nfs/dbraw/zinc/13/72/50/345137250.db2.gz	NSFIOXPLLJTBKU-ZCFIWIBFSA-N	0	0	166.180	0.319	10	30		ACEERN
C#C[C@@H]([NH2+]CC)c1cn[nH]c1	306245444	345137254	/nfs/dbraw/zinc/13/72/54/345137254.db2.gz	CFTJVYABAKRHTM-MRVPVSSYSA-N	0	0	149.197	0.694	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]1C	306245682	345137629	/nfs/dbraw/zinc/13/76/29/345137629.db2.gz	WCBNTZTZYOAMGS-BWZBUEFSSA-N	0	0	151.209	0.780	10	30		ACEERN
CC#CC(=O)NC[C@@H](O)C1CCC1	306245533	345137494	/nfs/dbraw/zinc/13/74/94/345137494.db2.gz	QSHFJPNBJVRCPD-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCCCN1C[C@@H](O)CO1	306245909	345137506	/nfs/dbraw/zinc/13/75/06/345137506.db2.gz	ZXBRJIVRVMLUMR-MRVPVSSYSA-N	0	0	155.197	0.008	10	30		ACEERN
CO[C@](C)(C=O)[C@@H]1CCOC1	306245473	345137539	/nfs/dbraw/zinc/13/75/39/345137539.db2.gz	CMTUECXVLOLFPE-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@@](C)(C=O)[C@@H]1CCOC1	306246010	345137565	/nfs/dbraw/zinc/13/75/65/345137565.db2.gz	CMTUECXVLOLFPE-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
CC#CC(=O)NC[C@H](O)C1CCC1	306245534	345137592	/nfs/dbraw/zinc/13/75/92/345137592.db2.gz	QSHFJPNBJVRCPD-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
CO[C@@](C)(C=O)[C@H]1CCOC1	306246011	345137635	/nfs/dbraw/zinc/13/76/35/345137635.db2.gz	CMTUECXVLOLFPE-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
C[C@H](CO)[C@@]1(C#N)CCCC1=O	306246600	345138107	/nfs/dbraw/zinc/13/81/07/345138107.db2.gz	BKDVUCGPWIVSLQ-APPZFPTMSA-N	0	0	167.208	0.878	10	30		ACEERN
Cc1cnn(C)c1CCC=O	306246596	345138189	/nfs/dbraw/zinc/13/81/89/345138189.db2.gz	BJNUYVHYHXHYCS-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
Cn1ncc(C(=O)C2=CCCO2)n1	306246339	345138199	/nfs/dbraw/zinc/13/81/99/345138199.db2.gz	RDIMDFZKUYZLFV-UHFFFAOYSA-N	0	0	179.179	0.302	10	30		ACEERN
N#CC(C#N)N1CCC[C@H](CO)C1	306246257	345138272	/nfs/dbraw/zinc/13/82/72/345138272.db2.gz	OCKVBXKDEPVORW-QMMMGPOBSA-N	0	0	179.223	0.106	10	30		ACEERN
C[C@H](CO)[C@]1(C#N)CCCC1=O	306246603	345138290	/nfs/dbraw/zinc/13/82/90/345138290.db2.gz	BKDVUCGPWIVSLQ-VXNVDRBHSA-N	0	0	167.208	0.878	10	30		ACEERN
C[C@@H](CO)[C@]1(C#N)CCCC1=O	306246602	345138303	/nfs/dbraw/zinc/13/83/03/345138303.db2.gz	BKDVUCGPWIVSLQ-IONNQARKSA-N	0	0	167.208	0.878	10	30		ACEERN
N#CC(C#N)N1CCC[C@@H](CO)C1	306246256	345138319	/nfs/dbraw/zinc/13/83/19/345138319.db2.gz	OCKVBXKDEPVORW-MRVPVSSYSA-N	0	0	179.223	0.106	10	30		ACEERN
C[C@@H](CO)[C@@]1(C#N)CCCC1=O	306246601	345138329	/nfs/dbraw/zinc/13/83/29/345138329.db2.gz	BKDVUCGPWIVSLQ-CBAPKCEASA-N	0	0	167.208	0.878	10	30		ACEERN
C#CCCC(=O)N1CCC[C@H](O)CC1	306246867	345138749	/nfs/dbraw/zinc/13/87/49/345138749.db2.gz	VSGNDWSMXZYMLX-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCCC(=O)N1CCC[C@@H](O)CC1	306246868	345138769	/nfs/dbraw/zinc/13/87/69/345138769.db2.gz	VSGNDWSMXZYMLX-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCCN1C(=O)[C@@H](C)NC1=S	306247258	345138852	/nfs/dbraw/zinc/13/88/52/345138852.db2.gz	CCMANOFZIZMSEE-ZCFIWIBFSA-N	0	0	182.248	0.115	10	30		ACEERN
CNC(=O)c1ccccc1NCC#N	306247051	345138890	/nfs/dbraw/zinc/13/88/90/345138890.db2.gz	PAKFJXOBPTVKFZ-UHFFFAOYSA-N	0	0	189.218	0.982	10	30		ACEERN
CC1(CN2CCNC[C@@H]2C#N)CCC1	306247044	345138896	/nfs/dbraw/zinc/13/88/96/345138896.db2.gz	OZDNKOCATQSDTH-JTQLQIEISA-N	0	0	193.294	0.974	10	30		ACEERN
CC1(CN2CCNC[C@H]2C#N)CCC1	306247046	345138942	/nfs/dbraw/zinc/13/89/42/345138942.db2.gz	OZDNKOCATQSDTH-SNVBAGLBSA-N	0	0	193.294	0.974	10	30		ACEERN
C#CCCN1C(=O)[C@H](C)NC1=S	306247256	345138972	/nfs/dbraw/zinc/13/89/72/345138972.db2.gz	CCMANOFZIZMSEE-LURJTMIESA-N	0	0	182.248	0.115	10	30		ACEERN
CC#CC(=O)N1CCN(C)C[C@H]1C	306248353	345140337	/nfs/dbraw/zinc/14/03/37/345140337.db2.gz	YPZWRUMDSKIKSH-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
C[C@H](O)[C@@H](C)[C@]1(C#N)CCCN1	306249180	345140832	/nfs/dbraw/zinc/14/08/32/345140832.db2.gz	ZNKPBOQXMLIDHA-HRDYMLBCSA-N	0	0	168.240	0.649	10	30		ACEERN
C#C[C@H](C)N[C@@H]1CCn2ccnc21	306249216	345140845	/nfs/dbraw/zinc/14/08/45/345140845.db2.gz	ZUFZDHVRWBJIHC-DTWKUNHWSA-N	0	0	175.235	0.939	10	30		ACEERN
C#C[C@H](C)N[C@H]1CCn2ccnc21	306249217	345140881	/nfs/dbraw/zinc/14/08/81/345140881.db2.gz	ZUFZDHVRWBJIHC-IUCAKERBSA-N	0	0	175.235	0.939	10	30		ACEERN
CC(C)(O)CN[C@@H]1CCCO[C@@H]1C#N	306248908	345141000	/nfs/dbraw/zinc/14/10/00/345141000.db2.gz	QWGLFSVLVKJPBG-RKDXNWHRSA-N	0	0	198.266	0.418	10	30		ACEERN
CC(C)(O)CN[C@@H]1CCCO[C@H]1C#N	306248905	345141011	/nfs/dbraw/zinc/14/10/11/345141011.db2.gz	QWGLFSVLVKJPBG-BDAKNGLRSA-N	0	0	198.266	0.418	10	30		ACEERN
C[C@H](O)[C@H](C)[C@@]1(C#N)CCCN1	306249179	345141027	/nfs/dbraw/zinc/14/10/27/345141027.db2.gz	ZNKPBOQXMLIDHA-CIUDSAMLSA-N	0	0	168.240	0.649	10	30		ACEERN
C[C@H](O)[C@H](C)[C@]1(C#N)CCCN1	306249182	345141053	/nfs/dbraw/zinc/14/10/53/345141053.db2.gz	ZNKPBOQXMLIDHA-XHNCKOQMSA-N	0	0	168.240	0.649	10	30		ACEERN
C[C@H](O)[C@@H](C)[C@@]1(C#N)CCCN1	306249181	345141072	/nfs/dbraw/zinc/14/10/72/345141072.db2.gz	ZNKPBOQXMLIDHA-VGMNWLOBSA-N	0	0	168.240	0.649	10	30		ACEERN
CC(C)(O)CN[C@H]1CCCO[C@@H]1C#N	306248906	345141103	/nfs/dbraw/zinc/14/11/03/345141103.db2.gz	QWGLFSVLVKJPBG-DTWKUNHWSA-N	0	0	198.266	0.418	10	30		ACEERN
C#C[C@@H](C)N[C@@H]1CCn2ccnc21	306249218	345141112	/nfs/dbraw/zinc/14/11/12/345141112.db2.gz	ZUFZDHVRWBJIHC-RKDXNWHRSA-N	0	0	175.235	0.939	10	30		ACEERN
C#C[C@@H](C)N[C@H]1CCn2ccnc21	306249215	345141120	/nfs/dbraw/zinc/14/11/20/345141120.db2.gz	ZUFZDHVRWBJIHC-BDAKNGLRSA-N	0	0	175.235	0.939	10	30		ACEERN
C#CC(=O)N1CCOC[C@]1(C)CC	306250174	345141903	/nfs/dbraw/zinc/14/19/03/345141903.db2.gz	YHCPWGSBZHWBBH-JTQLQIEISA-N	0	0	181.235	0.647	10	30		ACEERN
C#CC(=O)N1CCOC[C@@]1(C)CC	306250175	345141960	/nfs/dbraw/zinc/14/19/60/345141960.db2.gz	YHCPWGSBZHWBBH-SNVBAGLBSA-N	0	0	181.235	0.647	10	30		ACEERN
C#C[C@@]1(O)COCC1(C)C	306250678	345142364	/nfs/dbraw/zinc/14/23/64/345142364.db2.gz	YWNSWNBYMYJGHE-MRVPVSSYSA-N	0	0	140.182	0.407	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CC[C@H]1O	306250722	345142428	/nfs/dbraw/zinc/14/24/28/345142428.db2.gz	YZXIAQBJZHSZOL-HTQZYQBOSA-N	0	0	167.208	0.039	10	30		ACEERN
C#C[C@]1(O)COCC1(C)C	306250680	345142524	/nfs/dbraw/zinc/14/25/24/345142524.db2.gz	YWNSWNBYMYJGHE-QMMMGPOBSA-N	0	0	140.182	0.407	10	30		ACEERN
CN(C)[C@@]1(C#N)COCC1(C)C	306251229	345143020	/nfs/dbraw/zinc/14/30/20/345143020.db2.gz	ZQJNCVKEWFQDRJ-VIFPVBQESA-N	0	0	168.240	0.867	10	30		ACEERN
CN(C)[C@]1(C#N)COCC1(C)C	306251227	345143318	/nfs/dbraw/zinc/14/33/18/345143318.db2.gz	ZQJNCVKEWFQDRJ-SECBINFHSA-N	0	0	168.240	0.867	10	30		ACEERN
N#CCNC(=O)[C@H]1CCCOCC1	306252420	345144277	/nfs/dbraw/zinc/14/42/77/345144277.db2.gz	MCUPTGGWAKEBNO-QMMMGPOBSA-N	0	0	182.223	0.443	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H](OC)C1	306252427	345144372	/nfs/dbraw/zinc/14/43/72/345144372.db2.gz	MDFTZTYPVJUGGP-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](OC)C1	306252428	345144302	/nfs/dbraw/zinc/14/43/02/345144302.db2.gz	MDFTZTYPVJUGGP-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H](OC)C1	306252425	345144333	/nfs/dbraw/zinc/14/43/33/345144333.db2.gz	MDFTZTYPVJUGGP-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H](OC)C1	306252426	345144427	/nfs/dbraw/zinc/14/44/27/345144427.db2.gz	MDFTZTYPVJUGGP-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
N#Cc1cc(NCCF)ncn1	306252465	345144456	/nfs/dbraw/zinc/14/44/56/345144456.db2.gz	MHSLVNZJSSHTAV-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCCOCC1	306252419	345144467	/nfs/dbraw/zinc/14/44/67/345144467.db2.gz	MCUPTGGWAKEBNO-MRVPVSSYSA-N	0	0	182.223	0.443	10	30		ACEERN
N#CCNc1ncc(C#N)cc1C#N	306253586	345144899	/nfs/dbraw/zinc/14/48/99/345144899.db2.gz	SVVCCIRUKMMJOK-UHFFFAOYSA-N	0	0	183.174	0.760	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1cnc(C#N)cn1	306253940	345145202	/nfs/dbraw/zinc/14/52/02/345145202.db2.gz	NPDJHUZCYAJYJQ-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@@H](C)Nc1cnc(C#N)cn1	306253941	345145208	/nfs/dbraw/zinc/14/52/08/345145208.db2.gz	NPDJHUZCYAJYJQ-RQJHMYQMSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1cnc(C#N)cn1	306253938	345145482	/nfs/dbraw/zinc/14/54/82/345145482.db2.gz	NPDJHUZCYAJYJQ-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](Nc1cnc(C#N)cn1)[C@@H](C)O	306253939	345145543	/nfs/dbraw/zinc/14/55/43/345145543.db2.gz	NPDJHUZCYAJYJQ-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
N#Cc1ccc(=O)n(C[C@@H]2CO2)c1	306254502	345145984	/nfs/dbraw/zinc/14/59/84/345145984.db2.gz	OGZQOMDWJSXNBO-MRVPVSSYSA-N	0	0	176.175	0.119	10	30		ACEERN
CC(=O)/C(C)=C/c1cn(C)nn1	306255129	345146343	/nfs/dbraw/zinc/14/63/43/345146343.db2.gz	OSDAFNWXHZTCHI-GQCTYLIASA-N	0	0	165.196	0.807	10	30		ACEERN
N#Cc1cccn(C[C@H]2CO2)c1=O	306255447	345146862	/nfs/dbraw/zinc/14/68/62/345146862.db2.gz	SYPOTDZOZQKETC-QMMMGPOBSA-N	0	0	176.175	0.119	10	30		ACEERN
N#CCNC(=O)c1cncc(Cl)c1	306255537	345147038	/nfs/dbraw/zinc/14/70/38/345147038.db2.gz	VFLSGSIBADMCIV-UHFFFAOYSA-N	0	0	195.609	0.988	10	30		ACEERN
C#C[C@@H](C)Nc1ccnc(C#N)n1	306255600	345147131	/nfs/dbraw/zinc/14/71/31/345147131.db2.gz	MWJQETDYONTOQQ-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
N#CCNC(=O)C=C1CCOCC1	306255831	345147136	/nfs/dbraw/zinc/14/71/36/345147136.db2.gz	PLNBTOOLHCOACS-UHFFFAOYSA-N	0	0	180.207	0.363	10	30		ACEERN
C#C[C@H](C)Nc1ccnc(C#N)n1	306255602	345147165	/nfs/dbraw/zinc/14/71/65/345147165.db2.gz	MWJQETDYONTOQQ-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
N#CCN1CC[C@H](OC(F)F)C1	306256357	345147518	/nfs/dbraw/zinc/14/75/18/345147518.db2.gz	PPKYNKFCWNMSIR-LURJTMIESA-N	0	0	176.166	0.823	10	30		ACEERN
Cc1cc(O)cc(C(=O)NO)c1	306256261	345147618	/nfs/dbraw/zinc/14/76/18/345147618.db2.gz	PNSXZAKALGVVEO-UHFFFAOYSA-N	0	0	167.164	0.820	10	30		ACEERN
CCC(=O)N[C@]1(C#N)CCOC1	306257166	345148147	/nfs/dbraw/zinc/14/81/47/345148147.db2.gz	QJWDYDJXDMZICS-QMMMGPOBSA-N	0	0	168.196	0.195	10	30		ACEERN
CCC(=O)N[C@@]1(C#N)CCOC1	306257165	345148156	/nfs/dbraw/zinc/14/81/56/345148156.db2.gz	QJWDYDJXDMZICS-MRVPVSSYSA-N	0	0	168.196	0.195	10	30		ACEERN
C#CCON=c1[nH]ccc(C)c1N	306257904	345148597	/nfs/dbraw/zinc/14/85/97/345148597.db2.gz	YFTGHZBGYNZBDI-UHFFFAOYSA-N	0	0	177.207	0.949	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@H]1CCO1	306257678	345148848	/nfs/dbraw/zinc/14/88/48/345148848.db2.gz	QNZUGLUAENIDNW-ZCFIWIBFSA-N	0	0	168.196	0.194	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@@H]1CCO1	306257677	345148864	/nfs/dbraw/zinc/14/88/64/345148864.db2.gz	QNZUGLUAENIDNW-LURJTMIESA-N	0	0	168.196	0.194	10	30		ACEERN
Cn1cc(C2=CC(=O)CC2)nn1	306258227	345148932	/nfs/dbraw/zinc/14/89/32/345148932.db2.gz	ZOBZNUBKPZDZDZ-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
C=C[C@@]1(O)COCC1(C)C	306259101	345149782	/nfs/dbraw/zinc/14/97/82/345149782.db2.gz	ZJCFDMNZSFXGMW-MRVPVSSYSA-N	0	0	142.198	0.960	10	30		ACEERN
C=C[C@]1(O)COCC1(C)C	306259102	345149997	/nfs/dbraw/zinc/14/99/97/345149997.db2.gz	ZJCFDMNZSFXGMW-QMMMGPOBSA-N	0	0	142.198	0.960	10	30		ACEERN
C#Cc1cnc[nH]c1=O	306260220	345150394	/nfs/dbraw/zinc/15/03/94/345150394.db2.gz	JXFCKLCKNDJNBG-UHFFFAOYSA-N	0	0	120.111	0.164	10	30		ACEERN
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N#CCNC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	306260227	345150543	/nfs/dbraw/zinc/15/05/43/345150543.db2.gz	USYXJMLMQHHZTR-RNJXMRFFSA-N	0	0	180.207	0.051	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	306260697	345151362	/nfs/dbraw/zinc/15/13/62/345151362.db2.gz	VENSOZKTWNAYCC-HLTSFMKQSA-N	0	0	179.219	0.303	10	30		ACEERN
Cc1oc(C2CC2)nc1C(=O)NO	306261382	345151851	/nfs/dbraw/zinc/15/18/51/345151851.db2.gz	WBALCDBYARCDIM-UHFFFAOYSA-N	0	0	182.179	0.979	10	30		ACEERN
Nc1ncc(C(=O)NO)cc1Cl	306261970	345152616	/nfs/dbraw/zinc/15/26/16/345152616.db2.gz	WZBAFHLGJRIKKW-UHFFFAOYSA-N	0	0	187.586	0.436	10	30		ACEERN
C[C@H](CO)C[C@@]1(C#N)CCOC1	306262315	345153211	/nfs/dbraw/zinc/15/32/11/345153211.db2.gz	XGVKOLZVIRATKZ-DTWKUNHWSA-N	0	0	169.224	0.935	10	30		ACEERN
C[C@@H](CO)C[C@@]1(C#N)CCOC1	306262317	345153214	/nfs/dbraw/zinc/15/32/14/345153214.db2.gz	XGVKOLZVIRATKZ-RKDXNWHRSA-N	0	0	169.224	0.935	10	30		ACEERN
Cc1ccc(O)c(/C=N/N)n1	306263159	345153275	/nfs/dbraw/zinc/15/32/75/345153275.db2.gz	MWNBZLQFDUCYHE-RUDMXATFSA-N	0	0	151.169	0.388	10	30		ACEERN
C[C@H](CO)C[C@]1(C#N)CCOC1	306262316	345153321	/nfs/dbraw/zinc/15/33/21/345153321.db2.gz	XGVKOLZVIRATKZ-IUCAKERBSA-N	0	0	169.224	0.935	10	30		ACEERN
C[C@@H](CO)C[C@]1(C#N)CCOC1	306262314	345153348	/nfs/dbraw/zinc/15/33/48/345153348.db2.gz	XGVKOLZVIRATKZ-BDAKNGLRSA-N	0	0	169.224	0.935	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CCS	306263547	345153888	/nfs/dbraw/zinc/15/38/88/345153888.db2.gz	YSOIKVUPHZKZDO-UHFFFAOYSA-N	0	0	194.259	0.958	10	30		ACEERN
C#CCC(CC#C)C(=O)NC	306264132	345154231	/nfs/dbraw/zinc/15/42/31/345154231.db2.gz	OBPQOLGQLOLVPM-UHFFFAOYSA-N	0	0	149.193	0.395	10	30		ACEERN
C[C@H](C#N)NC(=O)c1c[nH]c(=S)[nH]1	306264121	345154339	/nfs/dbraw/zinc/15/43/39/345154339.db2.gz	OAULAIREEYOVPG-SCSAIBSYSA-N	0	0	196.235	0.340	10	30		ACEERN
COC1(C#N)CCN(CC#N)CC1	306264992	345154830	/nfs/dbraw/zinc/15/48/30/345154830.db2.gz	FVTSVMPOCXKRQT-UHFFFAOYSA-N	0	0	179.223	0.515	10	30		ACEERN
C#CCONC(=S)NCC	306264626	345154876	/nfs/dbraw/zinc/15/48/76/345154876.db2.gz	CKPBIILJKYVCSQ-UHFFFAOYSA-N	0	0	158.226	0.035	10	30		ACEERN
C=CCSCCOCCO	306265475	345155419	/nfs/dbraw/zinc/15/54/19/345155419.db2.gz	PBWGHFGFDUUUAP-UHFFFAOYSA-N	0	0	162.254	0.915	10	30		ACEERN
CC#CCNc1ncc(F)c(N)n1	306265190	345155567	/nfs/dbraw/zinc/15/55/67/345155567.db2.gz	DTDMOMQLKASDKP-UHFFFAOYSA-N	0	0	180.186	0.633	10	30		ACEERN
C#CC(=O)N[C@@H](C#N)C(C)(C)C	306266610	345155820	/nfs/dbraw/zinc/15/58/20/345155820.db2.gz	POQGOKRFFSSEGD-ZETCQYMHSA-N	0	0	164.208	0.674	10	30		ACEERN
C[C@H](C#N)NC(=O)C1(F)CCC1	306266714	345155912	/nfs/dbraw/zinc/15/59/12/345155912.db2.gz	PXVDYMRZORMQKM-ZCFIWIBFSA-N	0	0	170.187	0.907	10	30		ACEERN
C#CC(=O)N[C@H](C#N)C(C)(C)C	306266608	345155994	/nfs/dbraw/zinc/15/59/94/345155994.db2.gz	POQGOKRFFSSEGD-SSDOTTSWSA-N	0	0	164.208	0.674	10	30		ACEERN
CC1(C)C[N@H+](C[C@H]2CO2)CCCO1	306267650	345156496	/nfs/dbraw/zinc/15/64/96/345156496.db2.gz	IEUQJNOLKIMTRM-VIFPVBQESA-N	0	0	185.267	0.886	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1ccon1	306267721	345156583	/nfs/dbraw/zinc/15/65/83/345156583.db2.gz	QQJHURDOLGTCSK-SSDOTTSWSA-N	0	0	178.191	0.875	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1ccon1	306267722	345156666	/nfs/dbraw/zinc/15/66/66/345156666.db2.gz	QQJHURDOLGTCSK-ZETCQYMHSA-N	0	0	178.191	0.875	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1NCCO[C@@H]1C	306269795	345158395	/nfs/dbraw/zinc/15/83/95/345158395.db2.gz	MSHBUPDXPQUFIN-DJLDLDEBSA-N	0	0	198.266	0.054	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1NCCO[C@H]1C	306269796	345158424	/nfs/dbraw/zinc/15/84/24/345158424.db2.gz	MSHBUPDXPQUFIN-XHNCKOQMSA-N	0	0	198.266	0.054	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1NCCO[C@@H]1C	306269797	345158430	/nfs/dbraw/zinc/15/84/30/345158430.db2.gz	MSHBUPDXPQUFIN-YIZRAAEISA-N	0	0	198.266	0.054	10	30		ACEERN
C#CCNCc1cocn1	306269681	345158555	/nfs/dbraw/zinc/15/85/55/345158555.db2.gz	SUQIJJNLQCMAPT-UHFFFAOYSA-N	0	0	136.154	0.397	10	30		ACEERN
NN=Cc1cccc2c[nH]nc12	306270254	345158609	/nfs/dbraw/zinc/15/86/09/345158609.db2.gz	NYDURYGTZNVXKC-ONNFQVAWSA-N	0	0	160.180	0.856	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1NCCO[C@H]1C	306269794	345158708	/nfs/dbraw/zinc/15/87/08/345158708.db2.gz	MSHBUPDXPQUFIN-CIUDSAMLSA-N	0	0	198.266	0.054	10	30		ACEERN
Cn1cnc(C[C@H]2CO2)c1	306270812	345158992	/nfs/dbraw/zinc/15/89/92/345158992.db2.gz	UXYZXDCNBBIJSP-ZETCQYMHSA-N	0	0	138.170	0.361	10	30		ACEERN
CON=C(N)c1ccc(C#N)cn1	306271302	345159236	/nfs/dbraw/zinc/15/92/36/345159236.db2.gz	VNAGLBVUUYPEAV-UHFFFAOYSA-N	0	0	176.179	0.220	10	30		ACEERN
N#CCNc1ncccc1C#N	306270398	345159288	/nfs/dbraw/zinc/15/92/88/345159288.db2.gz	OKSLQNHPAYRSPD-UHFFFAOYSA-N	0	0	158.164	0.889	10	30		ACEERN
C#CC(=O)NCC1(C)CC1	306270799	345159371	/nfs/dbraw/zinc/15/93/71/345159371.db2.gz	UVIDOSBHJZPDQQ-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
Cn1cnc(C[C@@H]2CO2)c1	306270811	345159379	/nfs/dbraw/zinc/15/93/79/345159379.db2.gz	UXYZXDCNBBIJSP-SSDOTTSWSA-N	0	0	138.170	0.361	10	30		ACEERN
CC1(C)CN(C/C(N)=N/O)C1	306271588	345159627	/nfs/dbraw/zinc/15/96/27/345159627.db2.gz	SULHWHJLMRPBFZ-UHFFFAOYSA-N	0	0	157.217	0.075	10	30		ACEERN
CC(=O)OCC#C[C@@H](O)C(C)C	306272053	345159676	/nfs/dbraw/zinc/15/96/76/345159676.db2.gz	WUGFQZGIBWUWLN-SECBINFHSA-N	0	0	170.208	0.570	10	30		ACEERN
CC#CC(=O)NCc1noc(C)n1	306272025	345159701	/nfs/dbraw/zinc/15/97/01/345159701.db2.gz	WRSZYRNPSWQYOG-UHFFFAOYSA-N	0	0	179.179	0.018	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1CCS	306272222	345160372	/nfs/dbraw/zinc/16/03/72/345160372.db2.gz	XAHYGZNDSAGBLI-UHFFFAOYSA-N	0	0	194.259	0.958	10	30		ACEERN
C#CCCn1c(C)c(C)[nH]c1=O	306273083	345160837	/nfs/dbraw/zinc/16/08/37/345160837.db2.gz	YMUZPMYMLRVKCF-UHFFFAOYSA-N	0	0	164.208	0.817	10	30		ACEERN
N#CCN1CC(F)(F)C[C@H]1CO	306273813	345161549	/nfs/dbraw/zinc/16/15/49/345161549.db2.gz	OSPDKTGAUMFDAC-LURJTMIESA-N	0	0	176.166	0.212	10	30		ACEERN
N#CCN1CC(F)(F)C[C@@H]1CO	306273816	345161677	/nfs/dbraw/zinc/16/16/77/345161677.db2.gz	OSPDKTGAUMFDAC-ZCFIWIBFSA-N	0	0	176.166	0.212	10	30		ACEERN
C[C@H](CO)Nc1cncc(C#N)c1	306274140	345162079	/nfs/dbraw/zinc/16/20/79/345162079.db2.gz	JZUFZRXRXDKEMB-SSDOTTSWSA-N	0	0	177.207	0.746	10	30		ACEERN
C[C@@H](CO)Nc1cncc(C#N)c1	306274142	345162329	/nfs/dbraw/zinc/16/23/29/345162329.db2.gz	JZUFZRXRXDKEMB-ZETCQYMHSA-N	0	0	177.207	0.746	10	30		ACEERN
C#CC(=O)N[C@H](C)CC#N	306274879	345162726	/nfs/dbraw/zinc/16/27/26/345162726.db2.gz	CHZTXLIXNAYRNW-ZCFIWIBFSA-N	0	0	136.154	0.038	10	30		ACEERN
C#CC(=O)N[C@@H](C)CC#N	306274877	345162781	/nfs/dbraw/zinc/16/27/81/345162781.db2.gz	CHZTXLIXNAYRNW-LURJTMIESA-N	0	0	136.154	0.038	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1occc1N	306275559	345163464	/nfs/dbraw/zinc/16/34/64/345163464.db2.gz	KVHHUBNYLFUDGR-ZCFIWIBFSA-N	0	0	178.191	0.613	10	30		ACEERN
CC1(C)CCN(CC=O)C1=O	306275566	345163505	/nfs/dbraw/zinc/16/35/05/345163505.db2.gz	KVUQVMDWSGBYRM-UHFFFAOYSA-N	0	0	155.197	0.444	10	30		ACEERN
C#C[C@H](C)NC(=O)c1occc1N	306275558	345163606	/nfs/dbraw/zinc/16/36/06/345163606.db2.gz	KVHHUBNYLFUDGR-LURJTMIESA-N	0	0	178.191	0.613	10	30		ACEERN
N#Cc1cccnc1N[C@@H]1C[C@H]1CO	306276524	345164048	/nfs/dbraw/zinc/16/40/48/345164048.db2.gz	HBWBIWKJFVLEKE-DTWKUNHWSA-N	0	0	189.218	0.746	10	30		ACEERN
CC(=O)N[C@@]1(C#N)CCSC1	306277222	345164086	/nfs/dbraw/zinc/16/40/86/345164086.db2.gz	FNLMQOVAMHJSDT-SSDOTTSWSA-N	0	0	170.237	0.522	10	30		ACEERN
CC(=O)N[C@]1(C#N)CCSC1	306277223	345164153	/nfs/dbraw/zinc/16/41/53/345164153.db2.gz	FNLMQOVAMHJSDT-ZETCQYMHSA-N	0	0	170.237	0.522	10	30		ACEERN
CNc1nc(C(=O)NO)cs1	306276410	345164204	/nfs/dbraw/zinc/16/42/04/345164204.db2.gz	DZEGYPVCYHUZOZ-UHFFFAOYSA-N	0	0	173.197	0.304	10	30		ACEERN
CC(=O)[C@@H](C)n1cc(C#N)cn1	306277206	345164265	/nfs/dbraw/zinc/16/42/65/345164265.db2.gz	FLRCUZHXAYKFHN-ZCFIWIBFSA-N	0	0	163.180	0.905	10	30		ACEERN
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C#Cc1nc[nH]c(=O)c1CC	306280166	345165466	/nfs/dbraw/zinc/16/54/66/345165466.db2.gz	AYTGPTPBQJKVRJ-UHFFFAOYSA-N	0	0	148.165	0.726	10	30		ACEERN
C[C@H](C#N)NC(=O)c1csc(=O)[nH]1	306280703	345166184	/nfs/dbraw/zinc/16/61/84/345166184.db2.gz	UKCNZDCYZJDDOT-SCSAIBSYSA-N	0	0	197.219	0.078	10	30		ACEERN
C#CCON=c1[nH]ccnc1N	306281910	345166751	/nfs/dbraw/zinc/16/67/51/345166751.db2.gz	LKKBUZRMCUXEGR-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
O=C(CS)N[C@H]1CCCOCC1	306281378	345166776	/nfs/dbraw/zinc/16/67/76/345166776.db2.gz	WOPBYNPPZBZGQZ-ZETCQYMHSA-N	0	0	189.280	0.602	10	30		ACEERN
O=C(CS)N[C@@H]1CCCOCC1	306281372	345166870	/nfs/dbraw/zinc/16/68/70/345166870.db2.gz	WOPBYNPPZBZGQZ-SSDOTTSWSA-N	0	0	189.280	0.602	10	30		ACEERN
O=C[C@@H]1CCC2(COCCOC2)O1	306282224	345166991	/nfs/dbraw/zinc/16/69/91/345166991.db2.gz	MLOZUOPDQATRNG-QMMMGPOBSA-N	0	0	186.207	0.150	10	30		ACEERN
O=C[C@H]1CCC2(COCCOC2)O1	306282223	345167064	/nfs/dbraw/zinc/16/70/64/345167064.db2.gz	MLOZUOPDQATRNG-MRVPVSSYSA-N	0	0	186.207	0.150	10	30		ACEERN
C#C[C@H](NN)C(C)(C)SC	306282677	345167383	/nfs/dbraw/zinc/16/73/83/345167383.db2.gz	NXVOEDARPUJAHB-LURJTMIESA-N	0	0	158.270	0.593	10	30		ACEERN
C#C[C@@H](NN)C(C)(C)SC	306282682	345167423	/nfs/dbraw/zinc/16/74/23/345167423.db2.gz	NXVOEDARPUJAHB-ZCFIWIBFSA-N	0	0	158.270	0.593	10	30		ACEERN
CC1(C)[C@H](O)CCN1C(=O)CS	306282419	345167490	/nfs/dbraw/zinc/16/74/90/345167490.db2.gz	ALVCDROWKJVOQP-ZCFIWIBFSA-N	0	0	189.280	0.288	10	30		ACEERN
CC1(C)[C@@H](O)CCN1C(=O)CS	306282418	345167584	/nfs/dbraw/zinc/16/75/84/345167584.db2.gz	ALVCDROWKJVOQP-LURJTMIESA-N	0	0	189.280	0.288	10	30		ACEERN
C=CC(=O)c1cn(C)nn1	306282991	345167706	/nfs/dbraw/zinc/16/77/06/345167706.db2.gz	HVIFEBLKOGMHFT-UHFFFAOYSA-N	0	0	137.142	0.184	10	30		ACEERN
C#CCn1ccn2ncc(C#N)c12	306284116	345168162	/nfs/dbraw/zinc/16/81/62/345168162.db2.gz	JKHQJXVQYIIABJ-UHFFFAOYSA-N	0	0	170.175	0.641	10	30		ACEERN
CC#CCNC(=O)c1cnoc1	306284109	345168217	/nfs/dbraw/zinc/16/82/17/345168217.db2.gz	JJQNNRZSRGALMC-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
Cc1cn(C[C@H]2CO2)ccc1=O	306284575	345168679	/nfs/dbraw/zinc/16/86/79/345168679.db2.gz	IYGFLFREEYHDIR-QMMMGPOBSA-N	0	0	165.192	0.556	10	30		ACEERN
Cc1cc(=O)cc(C(N)=NO)[nH]1	306284203	345168699	/nfs/dbraw/zinc/16/86/99/345168699.db2.gz	CTDHQQYXCLMGEN-UHFFFAOYSA-N	0	0	167.168	0.190	10	30		ACEERN
C#CCNC(=O)c1cnoc1	306284675	345168760	/nfs/dbraw/zinc/16/87/60/345168760.db2.gz	JNUNTHIKQWDKOC-UHFFFAOYSA-N	0	0	150.137	0.038	10	30		ACEERN
C#CCNC(=O)Nc1nc(C)co1	306285677	345169172	/nfs/dbraw/zinc/16/91/72/345169172.db2.gz	FAIIUQDPRXGIBA-UHFFFAOYSA-N	0	0	179.179	0.738	10	30		ACEERN
C[C@@H](C#N)CNC1CN(C)C1	306286046	345169700	/nfs/dbraw/zinc/16/97/00/345169700.db2.gz	CVYPPXZKYWIJCL-ZETCQYMHSA-N	0	0	153.229	0.050	10	30		ACEERN
C#CCC1(C(=O)NC)CCC1	306286027	345169761	/nfs/dbraw/zinc/16/97/61/345169761.db2.gz	KBGWTHHBBQHWAK-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C[C@H](C#N)CNC1CN(C)C1	306286044	345169940	/nfs/dbraw/zinc/16/99/40/345169940.db2.gz	CVYPPXZKYWIJCL-SSDOTTSWSA-N	0	0	153.229	0.050	10	30		ACEERN
CCN1CC(N[C@H](C)C#N)C1	306286300	345170129	/nfs/dbraw/zinc/17/01/29/345170129.db2.gz	GGTIQRIHDAGMAW-SSDOTTSWSA-N	0	0	153.229	0.192	10	30		ACEERN
CCN1CC(N[C@@H](C)C#N)C1	306286301	345170133	/nfs/dbraw/zinc/17/01/33/345170133.db2.gz	GGTIQRIHDAGMAW-ZETCQYMHSA-N	0	0	153.229	0.192	10	30		ACEERN
CC#CC(=O)N1CCSC1	306287865	345170649	/nfs/dbraw/zinc/17/06/49/345170649.db2.gz	LUKHWGAMRPNJAP-UHFFFAOYSA-N	0	0	155.222	0.543	10	30		ACEERN
C#C[C@@H](O)[C@H]1COC(CC)(CC)O1	306288770	345171326	/nfs/dbraw/zinc/17/13/26/345171326.db2.gz	NALLWNRGICZWCU-RKDXNWHRSA-N	0	0	184.235	0.912	10	30		ACEERN
C=CCN[C@H]1C[C@H](C)OC1=O	306289486	345171329	/nfs/dbraw/zinc/17/13/29/345171329.db2.gz	NVQMDZCGKKZGPZ-BQBZGAKWSA-N	0	0	155.197	0.466	10	30		ACEERN
C[C@@H]1CCC[C@@]1(C#N)NC(=O)CO	306289139	345171377	/nfs/dbraw/zinc/17/13/77/345171377.db2.gz	NQPNPFNIOAZBMV-APPZFPTMSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C[C@@H]1C	306288960	345171393	/nfs/dbraw/zinc/17/13/93/345171393.db2.gz	NJOPHZYUXRTRHX-FSPLSTOPSA-N	0	0	155.197	0.060	10	30		ACEERN
C=CCN[C@@H]1C[C@H](C)OC1=O	306289487	345171426	/nfs/dbraw/zinc/17/14/26/345171426.db2.gz	NVQMDZCGKKZGPZ-NKWVEPMBSA-N	0	0	155.197	0.466	10	30		ACEERN
C[C@H]1CCC[C@]1(C#N)NC(=O)CO	306289142	345171482	/nfs/dbraw/zinc/17/14/82/345171482.db2.gz	NQPNPFNIOAZBMV-IONNQARKSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@@H]1C	306288959	345171503	/nfs/dbraw/zinc/17/15/03/345171503.db2.gz	NJOPHZYUXRTRHX-CAHLUQPWSA-N	0	0	155.197	0.060	10	30		ACEERN
C=CCN[C@H]1C[C@@H](C)OC1=O	306289489	345171512	/nfs/dbraw/zinc/17/15/12/345171512.db2.gz	NVQMDZCGKKZGPZ-RQJHMYQMSA-N	0	0	155.197	0.466	10	30		ACEERN
CC(C)(C#N)NC(=O)C1(C)COC1	306288841	345171518	/nfs/dbraw/zinc/17/15/18/345171518.db2.gz	NNKCUDRFHKDMLU-UHFFFAOYSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C(CO)C(=O)N[C@H]1C[C@H]1C	306288964	345171526	/nfs/dbraw/zinc/17/15/26/345171526.db2.gz	NJOPHZYUXRTRHX-VDTYLAMSSA-N	0	0	155.197	0.060	10	30		ACEERN
C[C@H]1CCC[C@@]1(C#N)NC(=O)CO	306289141	345171535	/nfs/dbraw/zinc/17/15/35/345171535.db2.gz	NQPNPFNIOAZBMV-CBAPKCEASA-N	0	0	182.223	0.177	10	30		ACEERN
C#C[C@H](O)[C@H]1COC(CC)(CC)O1	306288768	345171565	/nfs/dbraw/zinc/17/15/65/345171565.db2.gz	NALLWNRGICZWCU-DTWKUNHWSA-N	0	0	184.235	0.912	10	30		ACEERN
C=CCN[C@@H]1C[C@@H](C)OC1=O	306289488	345171611	/nfs/dbraw/zinc/17/16/11/345171611.db2.gz	NVQMDZCGKKZGPZ-RNFRBKRXSA-N	0	0	155.197	0.466	10	30		ACEERN
C[C@@H]1CCC[C@]1(C#N)NC(=O)CO	306289144	345171623	/nfs/dbraw/zinc/17/16/23/345171623.db2.gz	NQPNPFNIOAZBMV-VXNVDRBHSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H]1C	306288962	345171740	/nfs/dbraw/zinc/17/17/40/345171740.db2.gz	NJOPHZYUXRTRHX-IYSWYEEDSA-N	0	0	155.197	0.060	10	30		ACEERN
CCCNNC1=CC(=O)CN1	306289767	345171986	/nfs/dbraw/zinc/17/19/86/345171986.db2.gz	OFUMYVLVHOXYKY-UHFFFAOYSA-N	0	0	155.201	0.345	10	30		ACEERN
C#CCNC(=S)N1CCC(=O)CC1	306290047	345172118	/nfs/dbraw/zinc/17/21/18/345172118.db2.gz	OTVRSAVVSQXCKA-UHFFFAOYSA-N	0	0	196.275	0.159	10	30		ACEERN
Nc1cccc(C(=O)NO)c1F	306290062	345172306	/nfs/dbraw/zinc/17/23/06/345172306.db2.gz	OWNIAMNPOFMDSS-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
O=C1CCCN1N=Cc1cc[nH]n1	306290854	345172726	/nfs/dbraw/zinc/17/27/26/345172726.db2.gz	QHTULMSHKROQLB-UXBLZVDNSA-N	0	0	178.195	0.366	10	30		ACEERN
CONC(=O)N[C@@H]1CCC[C@@H]1C#N	306291762	345173527	/nfs/dbraw/zinc/17/35/27/345173527.db2.gz	UEDQNEXLVNUUGI-RNFRBKRXSA-N	0	0	183.211	0.539	10	30		ACEERN
C[C@@H](O)CNc1n[nH]cc1C#N	306291637	345173552	/nfs/dbraw/zinc/17/35/52/345173552.db2.gz	RHPRDUOAGNZTCQ-RXMQYKEDSA-N	0	0	166.184	0.074	10	30		ACEERN
CN(CC#N)C(C)(C)C#N	306291641	345173611	/nfs/dbraw/zinc/17/36/11/345173611.db2.gz	RIEWTUYSEOJJJY-UHFFFAOYSA-N	0	0	137.186	0.744	10	30		ACEERN
CONC(=O)N[C@@H]1CCC[C@H]1C#N	306291761	345173711	/nfs/dbraw/zinc/17/37/11/345173711.db2.gz	UEDQNEXLVNUUGI-NKWVEPMBSA-N	0	0	183.211	0.539	10	30		ACEERN
C[C@H](O)CNc1n[nH]cc1C#N	306291638	345173717	/nfs/dbraw/zinc/17/37/17/345173717.db2.gz	RHPRDUOAGNZTCQ-YFKPBYRVSA-N	0	0	166.184	0.074	10	30		ACEERN
CONC(=O)N[C@H]1CCC[C@H]1C#N	306291760	345173745	/nfs/dbraw/zinc/17/37/45/345173745.db2.gz	UEDQNEXLVNUUGI-BQBZGAKWSA-N	0	0	183.211	0.539	10	30		ACEERN
CONC(=O)N[C@H]1CCC[C@@H]1C#N	306291763	345173874	/nfs/dbraw/zinc/17/38/74/345173874.db2.gz	UEDQNEXLVNUUGI-RQJHMYQMSA-N	0	0	183.211	0.539	10	30		ACEERN
N#Cc1cnn(Cc2ncc[nH]2)c1	306291957	345174123	/nfs/dbraw/zinc/17/41/23/345174123.db2.gz	RQKLSXODSMRYQE-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
N#Cc1ccnc(N2CCC2)c1N	306293081	345174985	/nfs/dbraw/zinc/17/49/85/345174985.db2.gz	WLGYRFJSOJAWAG-UHFFFAOYSA-N	0	0	174.207	0.746	10	30		ACEERN
COc1cncnc1C(C#N)C#N	306295015	345175836	/nfs/dbraw/zinc/17/58/36/345175836.db2.gz	GCZXLJTVEMIHHD-UHFFFAOYSA-N	0	0	174.163	0.616	10	30		ACEERN
C#CCNC(=O)/C=C1\CCO[C@@H]1C	306294853	345175934	/nfs/dbraw/zinc/17/59/34/345175934.db2.gz	WHVPYVTXQQURTP-KGOFQHAKSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=O)/C=C1\CCO[C@H]1C	306294852	345176044	/nfs/dbraw/zinc/17/60/44/345176044.db2.gz	WHVPYVTXQQURTP-INTFFVIUSA-N	0	0	179.219	0.471	10	30		ACEERN
C[C@H]1[C@H](C=O)CCS1(=O)=O	306295534	345176392	/nfs/dbraw/zinc/17/63/92/345176392.db2.gz	ZUVCIUNUDZZGKJ-WDSKDSINSA-N	0	0	162.210	0.009	10	30		ACEERN
C[C@H]1[C@@H](C=O)CCS1(=O)=O	306295531	345176417	/nfs/dbraw/zinc/17/64/17/345176417.db2.gz	ZUVCIUNUDZZGKJ-NTSWFWBYSA-N	0	0	162.210	0.009	10	30		ACEERN
C[C@@](O)(CC=O)c1ccc[nH]1	306295071	345176445	/nfs/dbraw/zinc/17/64/45/345176445.db2.gz	HENZBGNWAFCZPZ-MRVPVSSYSA-N	0	0	153.181	0.811	10	30		ACEERN
C[C@@H]1[C@H](C=O)CCS1(=O)=O	306295533	345176509	/nfs/dbraw/zinc/17/65/09/345176509.db2.gz	ZUVCIUNUDZZGKJ-RITPCOANSA-N	0	0	162.210	0.009	10	30		ACEERN
C[C@](O)(CC=O)c1ccc[nH]1	306295072	345176781	/nfs/dbraw/zinc/17/67/81/345176781.db2.gz	HENZBGNWAFCZPZ-QMMMGPOBSA-N	0	0	153.181	0.811	10	30		ACEERN
C[C@@H]1[C@@H](C=O)CCS1(=O)=O	306295532	345176800	/nfs/dbraw/zinc/17/68/00/345176800.db2.gz	ZUVCIUNUDZZGKJ-PHDIDXHHSA-N	0	0	162.210	0.009	10	30		ACEERN
C#C[C@@H](NN)c1cncc(Cl)c1	306296326	345177190	/nfs/dbraw/zinc/17/71/90/345177190.db2.gz	CKMHFSQCMWXXKN-MRVPVSSYSA-N	0	0	181.626	0.873	10	30		ACEERN
C#C[C@H](NN)c1cncc(Cl)c1	306296329	345177318	/nfs/dbraw/zinc/17/73/18/345177318.db2.gz	CKMHFSQCMWXXKN-QMMMGPOBSA-N	0	0	181.626	0.873	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](CO)CC1	306295926	345177546	/nfs/dbraw/zinc/17/75/46/345177546.db2.gz	BBRJMNJSEBMWMO-KYZUINATSA-N	0	0	181.235	0.287	10	30		ACEERN
COc1nc([C@@H](O)C=O)cs1	306297135	345177883	/nfs/dbraw/zinc/17/78/83/345177883.db2.gz	BZGDDVIVBFEINQ-YFKPBYRVSA-N	0	0	173.193	0.384	10	30		ACEERN
COc1nc([C@H](O)C=O)cs1	306297134	345178018	/nfs/dbraw/zinc/17/80/18/345178018.db2.gz	BZGDDVIVBFEINQ-RXMQYKEDSA-N	0	0	173.193	0.384	10	30		ACEERN
C=C[C@@H](NN)c1coc(C)n1	306338779	345214301	/nfs/dbraw/zinc/21/43/01/345214301.db2.gz	JPHWVEMASKTJFU-ZCFIWIBFSA-N	0	0	153.185	0.673	10	30		ACEERN
N#CCC(=O)Nc1ccc(=O)[nH]c1	306298703	345179112	/nfs/dbraw/zinc/17/91/12/345179112.db2.gz	PIWYTULIEWQCIO-UHFFFAOYSA-N	0	0	177.163	0.639	10	30		ACEERN
N#C[C@@H](N)c1csnn1	306298094	345179251	/nfs/dbraw/zinc/17/92/51/345179251.db2.gz	OPMWWLDWTBLYQT-GSVOUGTGSA-N	0	0	140.171	0.061	10	30		ACEERN
N#C[C@H](N)c1csnn1	306298095	345179261	/nfs/dbraw/zinc/17/92/61/345179261.db2.gz	OPMWWLDWTBLYQT-VKHMYHEASA-N	0	0	140.171	0.061	10	30		ACEERN
Oc1csc(NC2=NCCC2)n1	306298591	345179267	/nfs/dbraw/zinc/17/92/67/345179267.db2.gz	XWAPUFJSDWEKOM-UHFFFAOYSA-N	0	0	183.236	0.398	10	30		ACEERN
N#Cc1ccnc(NCCF)n1	306299143	345179459	/nfs/dbraw/zinc/17/94/59/345179459.db2.gz	HTYCYXVHBGIFFG-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
C[C@H](C#Cc1ccccc1)NN	306299077	345179713	/nfs/dbraw/zinc/17/97/13/345179713.db2.gz	KJYCAUPOYQAETR-SECBINFHSA-N	0	0	160.220	0.890	10	30		ACEERN
C[C@@H](C#Cc1ccccc1)NN	306299079	345179863	/nfs/dbraw/zinc/17/98/63/345179863.db2.gz	KJYCAUPOYQAETR-VIFPVBQESA-N	0	0	160.220	0.890	10	30		ACEERN
COC[C@@H]1CCC[C@H](C=O)O1	306300088	345180419	/nfs/dbraw/zinc/18/04/19/345180419.db2.gz	JCEQEVMJWNBVCP-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
COC[C@H]1CCC[C@@H](C=O)O1	306300087	345180384	/nfs/dbraw/zinc/18/03/84/345180384.db2.gz	JCEQEVMJWNBVCP-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
COC[C@H]1CCC[C@H](C=O)O1	306300086	345180482	/nfs/dbraw/zinc/18/04/82/345180482.db2.gz	JCEQEVMJWNBVCP-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
Cn1ncc([C@@H]2CC[C@H](C=O)O2)n1	306300831	345181087	/nfs/dbraw/zinc/18/10/87/345181087.db2.gz	KLWYQPLNXFNSHO-SVRRBLITSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1ncc([C@@H]2CC[C@@H](C=O)O2)n1	306300832	345181163	/nfs/dbraw/zinc/18/11/63/345181163.db2.gz	KLWYQPLNXFNSHO-XPUUQOCRSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1ncc([C@H]2CC[C@H](C=O)O2)n1	306300829	345181185	/nfs/dbraw/zinc/18/11/85/345181185.db2.gz	KLWYQPLNXFNSHO-HTRCEHHLSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1ncc([C@H]2CC[C@@H](C=O)O2)n1	306300830	345181284	/nfs/dbraw/zinc/18/12/84/345181284.db2.gz	KLWYQPLNXFNSHO-POYBYMJQSA-N	0	0	181.195	0.234	10	30		ACEERN
CO[C@@H]1COCC[C@@]12CO2	306369011	345238342	/nfs/dbraw/zinc/23/83/42/345238342.db2.gz	COPYZTHUMGAMFV-RNFRBKRXSA-N	0	0	144.170	0.191	10	30		ACEERN
COc1cnn(CCS)c1	306302262	345182272	/nfs/dbraw/zinc/18/22/72/345182272.db2.gz	NEWQFPSUWOREFG-UHFFFAOYSA-N	0	0	158.226	0.822	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H](O)C1	306303298	345182705	/nfs/dbraw/zinc/18/27/05/345182705.db2.gz	CKAXVWFWHRXLRC-YUMQZZPRSA-N	0	0	167.208	0.039	10	30		ACEERN
CC(C)(O)C[C@@]1(C#N)CCCN1	306303020	345182732	/nfs/dbraw/zinc/18/27/32/345182732.db2.gz	NTWNGMIHWDVXNU-SECBINFHSA-N	0	0	168.240	0.793	10	30		ACEERN
CC#CCCNc1ncnc(N)n1	306302764	345182753	/nfs/dbraw/zinc/18/27/53/345182753.db2.gz	CQWIEJICNQNDHU-UHFFFAOYSA-N	0	0	177.211	0.279	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H](O)C1	306303297	345182779	/nfs/dbraw/zinc/18/27/79/345182779.db2.gz	CKAXVWFWHRXLRC-SFYZADRCSA-N	0	0	167.208	0.039	10	30		ACEERN
CC(C)(O)C[C@]1(C#N)CCCN1	306303021	345182848	/nfs/dbraw/zinc/18/28/48/345182848.db2.gz	NTWNGMIHWDVXNU-VIFPVBQESA-N	0	0	168.240	0.793	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@H](O)C1	306303296	345182939	/nfs/dbraw/zinc/18/29/39/345182939.db2.gz	CKAXVWFWHRXLRC-JGVFFNPUSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H](O)C1	306303295	345182954	/nfs/dbraw/zinc/18/29/54/345182954.db2.gz	CKAXVWFWHRXLRC-HTQZYQBOSA-N	0	0	167.208	0.039	10	30		ACEERN
C=CCN1C(=O)NC2(CC2)C1=O	306303380	345183245	/nfs/dbraw/zinc/18/32/45/345183245.db2.gz	CTWRWNBVFVJJBA-UHFFFAOYSA-N	0	0	166.180	0.257	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CC[C@@H](O)C1	306303513	345183308	/nfs/dbraw/zinc/18/33/08/345183308.db2.gz	AVLNXXFNDDNDAC-BIIVOSGPSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CC[C@H](O)C1	306303520	345183595	/nfs/dbraw/zinc/18/35/95/345183595.db2.gz	AVLNXXFNDDNDAC-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CC[C@@H](O)C1	306303531	345183632	/nfs/dbraw/zinc/18/36/32/345183632.db2.gz	AVLNXXFNDDNDAC-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CC[C@H](O)C1	306303526	345183682	/nfs/dbraw/zinc/18/36/82/345183682.db2.gz	AVLNXXFNDDNDAC-RNJXMRFFSA-N	0	0	182.223	0.176	10	30		ACEERN
CN(CCC#N)c1cc(C#N)ncn1	306304410	345183960	/nfs/dbraw/zinc/18/39/60/345183960.db2.gz	FZWDCAQZFMSTEV-UHFFFAOYSA-N	0	0	187.206	0.698	10	30		ACEERN
COC(=O)N[C@]1(C#N)CCOC1	306304789	345184627	/nfs/dbraw/zinc/18/46/27/345184627.db2.gz	CGNDTKCDIRCQIF-ZETCQYMHSA-N	0	0	170.168	0.025	10	30		ACEERN
C#CCON=c1ccnc(N)[nH]1	306305282	345184699	/nfs/dbraw/zinc/18/46/99/345184699.db2.gz	PEJDYYPHBXWNSQ-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
CCN1CC(N2C[C@@H](C#N)CC2=O)C1	306304657	345184866	/nfs/dbraw/zinc/18/48/66/345184866.db2.gz	IHLQEDANCWZXMJ-MRVPVSSYSA-N	0	0	193.250	0.063	10	30		ACEERN
C#CC[C@H](N)C(=O)C#Cc1ccccc1	306304700	345184876	/nfs/dbraw/zinc/18/48/76/345184876.db2.gz	IMFHCLQXZJLJQK-LBPRGKRZSA-N	0	0	197.237	0.958	10	30		ACEERN
CCN1CC(N2C[C@H](C#N)CC2=O)C1	306304658	345184887	/nfs/dbraw/zinc/18/48/87/345184887.db2.gz	IHLQEDANCWZXMJ-QMMMGPOBSA-N	0	0	193.250	0.063	10	30		ACEERN
COC(=O)N[C@@]1(C#N)CCOC1	306304788	345184896	/nfs/dbraw/zinc/18/48/96/345184896.db2.gz	CGNDTKCDIRCQIF-SSDOTTSWSA-N	0	0	170.168	0.025	10	30		ACEERN
C#CC[C@@H](N)C(=O)C#Cc1ccccc1	306304699	345184965	/nfs/dbraw/zinc/18/49/65/345184965.db2.gz	IMFHCLQXZJLJQK-GFCCVEGCSA-N	0	0	197.237	0.958	10	30		ACEERN
CCCN1CCO[C@H](C=O)C1	306397934	345259232	/nfs/dbraw/zinc/25/92/32/345259232.db2.gz	JVFMLOGBRAVLPO-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@H]1C	306305598	345185494	/nfs/dbraw/zinc/18/54/94/345185494.db2.gz	IVESWEGYZFKZQH-RNFRBKRXSA-N	0	0	152.197	0.327	10	30		ACEERN
COc1cnn(C[C@H]2CO2)c1	306305775	345185583	/nfs/dbraw/zinc/18/55/83/345185583.db2.gz	KBWBMSVPTCGITM-ZETCQYMHSA-N	0	0	154.169	0.291	10	30		ACEERN
C[C@H]1CCO[C@H](C(=O)OCC#N)C1	306307235	345186643	/nfs/dbraw/zinc/18/66/43/345186643.db2.gz	JYXFXBONPJVRGT-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCONc1ccnc(C#N)c1	306307021	345186901	/nfs/dbraw/zinc/18/69/01/345186901.db2.gz	NGEYACNFRYUAFE-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
C#CCNC(=O)c1n[nH]c(C)c1F	306307684	345187067	/nfs/dbraw/zinc/18/70/67/345187067.db2.gz	GLZDYDZFLFKJNL-UHFFFAOYSA-N	0	0	181.170	0.220	10	30		ACEERN
N#CCNC(=O)c1occc1N	306308023	345187314	/nfs/dbraw/zinc/18/73/14/345187314.db2.gz	RENSUXBXRBBAFI-UHFFFAOYSA-N	0	0	165.152	0.115	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H]1C#N	306307598	345187379	/nfs/dbraw/zinc/18/73/79/345187379.db2.gz	WADXGJHQJQUIQE-RKDXNWHRSA-N	0	0	176.219	0.818	10	30		ACEERN
N#Cc1nc(N)n(CCF)c1C#N	306307882	345187613	/nfs/dbraw/zinc/18/76/13/345187613.db2.gz	FXADBEMXUKMHDW-UHFFFAOYSA-N	0	0	179.158	0.178	10	30		ACEERN
C[C@H]1[C@H](C)C[C@]1(O)CC=O	306308388	345187842	/nfs/dbraw/zinc/18/78/42/345187842.db2.gz	HQKYOSLYCKTTQI-GJMOJQLCSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H]1C[C@](O)(CC=O)[C@@H]1C	306308386	345187917	/nfs/dbraw/zinc/18/79/17/345187917.db2.gz	HQKYOSLYCKTTQI-BWZBUEFSSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC=O)[C@@H]1C	306308390	345188015	/nfs/dbraw/zinc/18/80/15/345188015.db2.gz	HQKYOSLYCKTTQI-PRJMDXOYSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@H]1[C@H](C)C[C@@]1(O)CC=O	306308387	345188031	/nfs/dbraw/zinc/18/80/31/345188031.db2.gz	HQKYOSLYCKTTQI-CSMHCCOUSA-N	0	0	142.198	0.982	10	30		ACEERN
C#CC(=O)NC1CCC(CO)CC1	306310487	345190058	/nfs/dbraw/zinc/19/00/58/345190058.db2.gz	BBRJMNJSEBMWMO-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
CC(=O)[C@@](C)(C#N)CO	306311182	345190288	/nfs/dbraw/zinc/19/02/88/345190288.db2.gz	YAOZZGOONQIFAV-LURJTMIESA-N	0	0	127.143	0.098	10	30		ACEERN
CC(=O)[C@](C)(C#N)CO	306311183	345190296	/nfs/dbraw/zinc/19/02/96/345190296.db2.gz	YAOZZGOONQIFAV-ZCFIWIBFSA-N	0	0	127.143	0.098	10	30		ACEERN
N#CCNc1ncc(F)cn1	306313679	345192320	/nfs/dbraw/zinc/19/23/20/345192320.db2.gz	MQJAKUGOPYUBNZ-UHFFFAOYSA-N	0	0	152.132	0.551	10	30		ACEERN
NN=Cc1ccnc2[nH]ccc12	306313450	345192372	/nfs/dbraw/zinc/19/23/72/345192372.db2.gz	XREJSMKLAAYIJO-LFYBBSHMSA-N	0	0	160.180	0.856	10	30		ACEERN
C#CCNC(=S)N1C[C@@H]2CCC[C@H]21	306315113	345193560	/nfs/dbraw/zinc/19/35/60/345193560.db2.gz	GOJAGDTVDYGPSK-DTWKUNHWSA-N	0	0	194.303	0.978	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CC[C@@H](O)C1	306315417	345193607	/nfs/dbraw/zinc/19/36/07/345193607.db2.gz	QLTSSFPJMJNXPD-GJMOJQLCSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCNC(=S)N1C[C@@H]2CCC[C@@H]21	306315114	345193674	/nfs/dbraw/zinc/19/36/74/345193674.db2.gz	GOJAGDTVDYGPSK-IUCAKERBSA-N	0	0	194.303	0.978	10	30		ACEERN
C#CCNC(=S)N1C[C@H]2CCC[C@H]21	306315116	345193676	/nfs/dbraw/zinc/19/36/76/345193676.db2.gz	GOJAGDTVDYGPSK-RKDXNWHRSA-N	0	0	194.303	0.978	10	30		ACEERN
C#CCNC(=S)N1C[C@H]2CCC[C@@H]21	306315110	345193696	/nfs/dbraw/zinc/19/36/96/345193696.db2.gz	GOJAGDTVDYGPSK-BDAKNGLRSA-N	0	0	194.303	0.978	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1CC[C@@H](O)C1	306315412	345193762	/nfs/dbraw/zinc/19/37/62/345193762.db2.gz	QLTSSFPJMJNXPD-BIIVOSGPSA-N	0	0	182.223	0.176	10	30		ACEERN
CC(C)[C@]1(C)CNC[C@H](C#N)O1	306315583	345194042	/nfs/dbraw/zinc/19/40/42/345194042.db2.gz	GIJWKCRMNIPKNI-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](C#N)[C@H](C)NC1COCCOC1	306315464	345194088	/nfs/dbraw/zinc/19/40/88/345194088.db2.gz	PNKOYIAJUCEDAR-BDAKNGLRSA-N	0	0	198.266	0.540	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NC1COCCOC1	306315471	345194110	/nfs/dbraw/zinc/19/41/10/345194110.db2.gz	PNKOYIAJUCEDAR-RKDXNWHRSA-N	0	0	198.266	0.540	10	30		ACEERN
CC(C)[C@@]1(C)CNC[C@@H](C#N)O1	306315588	345194145	/nfs/dbraw/zinc/19/41/45/345194145.db2.gz	GIJWKCRMNIPKNI-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)[C@]1(C)CNC[C@@H](C#N)O1	306315564	345194236	/nfs/dbraw/zinc/19/42/36/345194236.db2.gz	GIJWKCRMNIPKNI-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H](C#N)[C@@H](C)NC1COCCOC1	306315466	345194263	/nfs/dbraw/zinc/19/42/63/345194263.db2.gz	PNKOYIAJUCEDAR-DTWKUNHWSA-N	0	0	198.266	0.540	10	30		ACEERN
CC(C)[C@@]1(C)CNC[C@H](C#N)O1	306315573	345194332	/nfs/dbraw/zinc/19/43/32/345194332.db2.gz	GIJWKCRMNIPKNI-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](NC1COCCOC1)[C@@H](C)C#N	306315469	345194377	/nfs/dbraw/zinc/19/43/77/345194377.db2.gz	PNKOYIAJUCEDAR-IUCAKERBSA-N	0	0	198.266	0.540	10	30		ACEERN
COCCN1CCSC[C@@H]1C#N	306316028	345194674	/nfs/dbraw/zinc/19/46/74/345194674.db2.gz	QNPQBRVGZHEQIM-QMMMGPOBSA-N	0	0	186.280	0.574	10	30		ACEERN
CC(=O)N(C)c1ncccc1C#N	306316105	345194709	/nfs/dbraw/zinc/19/47/09/345194709.db2.gz	QUTTWPRYCXLNII-UHFFFAOYSA-N	0	0	175.191	0.936	10	30		ACEERN
CCc1nc(C#N)cc(NN)n1	306317172	345195368	/nfs/dbraw/zinc/19/53/68/345195368.db2.gz	FGVQAGKNVKQYIP-UHFFFAOYSA-N	0	0	163.184	0.196	10	30		ACEERN
COC[C@H](C#N)N1CC[C@@](C)(F)C1	306318171	345196185	/nfs/dbraw/zinc/19/61/85/345196185.db2.gz	BCLFYHQBOKEGAP-DTWKUNHWSA-N	0	0	186.230	0.959	10	30		ACEERN
CC(C)C[N@@H+]1CC[C@@H](C(=O)NO)C1	306318422	345196202	/nfs/dbraw/zinc/19/62/02/345196202.db2.gz	SFZKNMBLPCXESK-MRVPVSSYSA-N	0	0	186.255	0.470	10	30		ACEERN
COC[C@@H](C#N)N1CC[C@@](C)(F)C1	306318195	345196249	/nfs/dbraw/zinc/19/62/49/345196249.db2.gz	BCLFYHQBOKEGAP-RKDXNWHRSA-N	0	0	186.230	0.959	10	30		ACEERN
COC[C@@H](C#N)N1CC[C@](C)(F)C1	306318149	345196450	/nfs/dbraw/zinc/19/64/50/345196450.db2.gz	BCLFYHQBOKEGAP-BDAKNGLRSA-N	0	0	186.230	0.959	10	30		ACEERN
C#CC(=O)N[C@H](C)C1CCC1	306318289	345196458	/nfs/dbraw/zinc/19/64/58/345196458.db2.gz	BDDVEAZEEXKADH-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
COC[C@H](C#N)N1CC[C@](C)(F)C1	306318183	345196555	/nfs/dbraw/zinc/19/65/55/345196555.db2.gz	BCLFYHQBOKEGAP-IUCAKERBSA-N	0	0	186.230	0.959	10	30		ACEERN
C#CC(=O)N[C@@H](C)C1CCC1	306318297	345196611	/nfs/dbraw/zinc/19/66/11/345196611.db2.gz	BDDVEAZEEXKADH-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@H](C#N)NC(=O)C(C)(C)F	306318912	345197167	/nfs/dbraw/zinc/19/71/67/345197167.db2.gz	VIOFCNWAOOBYSP-RXMQYKEDSA-N	0	0	158.176	0.763	10	30		ACEERN
CCN(C)C(=O)C#CBr	306319337	345197653	/nfs/dbraw/zinc/19/76/53/345197653.db2.gz	JKWXQVKACAFFNU-UHFFFAOYSA-N	0	0	190.040	0.821	10	30		ACEERN
N#Cc1nccnc1NCCF	306319132	345197727	/nfs/dbraw/zinc/19/77/27/345197727.db2.gz	JDGCZVUYWBXJMR-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
C#CCON=c1[nH]nccc1C#N	306320375	345197952	/nfs/dbraw/zinc/19/79/52/345197952.db2.gz	KRIYKDZTDZSEOE-UHFFFAOYSA-N	0	0	174.163	0.325	10	30		ACEERN
N#CCNc1cccnc1[N+](=O)[O-]	306320435	345198118	/nfs/dbraw/zinc/19/81/18/345198118.db2.gz	JXEIEDCTEPQSQD-UHFFFAOYSA-N	0	0	178.151	0.925	10	30		ACEERN
N#CCCNC(=O)Nc1ncco1	306320085	345198222	/nfs/dbraw/zinc/19/82/22/345198222.db2.gz	WGYOITXQWISEDS-UHFFFAOYSA-N	0	0	180.167	0.710	10	30		ACEERN
N#Cc1nccc(NC2(CO)CC2)n1	306320436	345198349	/nfs/dbraw/zinc/19/83/49/345198349.db2.gz	JXIJVWSKOJUITF-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
COC[C@@H](C#N)N(C)C	306320666	345198798	/nfs/dbraw/zinc/19/87/98/345198798.db2.gz	LRTGEWYZBXRJIM-ZCFIWIBFSA-N	0	0	128.175	0.087	10	30		ACEERN
COC[C@H](C#N)N(C)C	306320665	345198833	/nfs/dbraw/zinc/19/88/33/345198833.db2.gz	LRTGEWYZBXRJIM-LURJTMIESA-N	0	0	128.175	0.087	10	30		ACEERN
N#CCNC(=O)C1(C(F)(F)F)CC1	306321890	345199232	/nfs/dbraw/zinc/19/92/32/345199232.db2.gz	XNNWGLSYQXLWKO-UHFFFAOYSA-N	0	0	192.140	0.969	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnc(CO)s1	306321891	345199250	/nfs/dbraw/zinc/19/92/50/345199250.db2.gz	UGVRYKDRWWKRKA-ZCFIWIBFSA-N	0	0	197.263	0.488	10	30		ACEERN
C#C[C@H](C)N(C)c1nnc(CO)s1	306321888	345199600	/nfs/dbraw/zinc/19/96/00/345199600.db2.gz	UGVRYKDRWWKRKA-LURJTMIESA-N	0	0	197.263	0.488	10	30		ACEERN
C/C=C/C(=O)c1ncnn1C	306321543	345199727	/nfs/dbraw/zinc/19/97/27/345199727.db2.gz	NAORIGSPIOIMJP-ONEGZZNKSA-N	0	0	151.169	0.574	10	30		ACEERN
CCc1nc(C#N)cc(NO)n1	306322820	345200942	/nfs/dbraw/zinc/20/09/42/345200942.db2.gz	UXFJTUGLEAEEPN-UHFFFAOYSA-N	0	0	164.168	0.712	10	30		ACEERN
N#CCOC(=O)C1CCC(=O)CC1	306323077	345201044	/nfs/dbraw/zinc/20/10/44/345201044.db2.gz	ZAEFXMYKZXPGAA-UHFFFAOYSA-N	0	0	181.191	0.812	10	30		ACEERN
C[C@@H](O)CCNc1ccnc(C#N)n1	306323404	345201585	/nfs/dbraw/zinc/20/15/85/345201585.db2.gz	FMPFWVSICMDXFF-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C#CCNC(=O)c1cnnc(C)c1	306323542	345201825	/nfs/dbraw/zinc/20/18/25/345201825.db2.gz	VJEGYFLTSYNMBN-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
Cc1ncc([C@@](C)(O)C=O)n1C	306324694	345201889	/nfs/dbraw/zinc/20/18/89/345201889.db2.gz	NOKKPBDXXPKXGH-QMMMGPOBSA-N	0	0	168.196	0.135	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)CCO[C@@H]1C	306324646	345201980	/nfs/dbraw/zinc/20/19/80/345201980.db2.gz	NNHXMTRGZVVPKW-SCZZXKLOSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)CCO[C@H]1C	306324656	345202000	/nfs/dbraw/zinc/20/20/00/345202000.db2.gz	NNHXMTRGZVVPKW-WPRPVWTQSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)[C@]1(C)CCO[C@@H]1C	306324644	345202054	/nfs/dbraw/zinc/20/20/54/345202054.db2.gz	NNHXMTRGZVVPKW-PSASIEDQSA-N	0	0	181.235	0.551	10	30		ACEERN
Cc1ncc([C@](C)(O)C=O)n1C	306324691	345202073	/nfs/dbraw/zinc/20/20/73/345202073.db2.gz	NOKKPBDXXPKXGH-MRVPVSSYSA-N	0	0	168.196	0.135	10	30		ACEERN
CC#CC(=O)NCC1CC1	306324725	345202083	/nfs/dbraw/zinc/20/20/83/345202083.db2.gz	KYQNJBFSZJUHOM-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
N#Cc1c[nH]nc1NCCF	306324813	345202121	/nfs/dbraw/zinc/20/21/21/345202121.db2.gz	LIEIWFOTFQSEGP-UHFFFAOYSA-N	0	0	154.148	0.663	10	30		ACEERN
C#CCNC(=O)[C@]1(C)CCO[C@H]1C	306324648	345202127	/nfs/dbraw/zinc/20/21/27/345202127.db2.gz	NNHXMTRGZVVPKW-WCBMZHEXSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCON1C(=O)[C@H](C)[C@@H](C)C1=O	306325165	345202599	/nfs/dbraw/zinc/20/25/99/345202599.db2.gz	QEKSLWOIBPVQDA-RNFRBKRXSA-N	0	0	181.191	0.192	10	30		ACEERN
C#CCON1C(=O)[C@@H](C)[C@H](C)C1=O	306325160	345202730	/nfs/dbraw/zinc/20/27/30/345202730.db2.gz	QEKSLWOIBPVQDA-BQBZGAKWSA-N	0	0	181.191	0.192	10	30		ACEERN
C#CCON1C(=O)[C@@H](C)[C@@H](C)C1=O	306325163	345202748	/nfs/dbraw/zinc/20/27/48/345202748.db2.gz	QEKSLWOIBPVQDA-KNVOCYPGSA-N	0	0	181.191	0.192	10	30		ACEERN
CC#CCN1C[C@H]2COC[C@@H](C1)O2	306325402	345202817	/nfs/dbraw/zinc/20/28/17/345202817.db2.gz	WKFXFFHZMOBYDZ-AOOOYVTPSA-N	0	0	181.235	0.109	10	30		ACEERN
c1nc(C2CC2)nn1C[C@@H]1CO1	306325819	345203224	/nfs/dbraw/zinc/20/32/24/345203224.db2.gz	SEPYNWWTOTVRNE-SSDOTTSWSA-N	0	0	165.196	0.554	10	30		ACEERN
Cc1nc(C)c(CN/C(N)=N/O)o1	306326296	345203309	/nfs/dbraw/zinc/20/33/09/345203309.db2.gz	MDFLYSLZAVQTNL-UHFFFAOYSA-N	0	0	184.199	0.085	10	30		ACEERN
CC(C)[C@](C)(O)C(=O)N[C@H](C)C#N	306327000	345203889	/nfs/dbraw/zinc/20/38/89/345203889.db2.gz	MODIOZNCHKWCFH-APPZFPTMSA-N	0	0	184.239	0.422	10	30		ACEERN
CC(C)n1ncc(C(=O)NO)c1N	306326846	345204041	/nfs/dbraw/zinc/20/40/41/345204041.db2.gz	XDWKAOMPDABYBM-UHFFFAOYSA-N	0	0	184.199	0.165	10	30		ACEERN
CC(C)[C@@](C)(O)C(=O)N[C@H](C)C#N	306327003	345204256	/nfs/dbraw/zinc/20/42/56/345204256.db2.gz	MODIOZNCHKWCFH-VXNVDRBHSA-N	0	0	184.239	0.422	10	30		ACEERN
CC#CCNC(=O)[C@H]1OCC[C@H]1C	306327418	345204575	/nfs/dbraw/zinc/20/45/75/345204575.db2.gz	XPKAJCNOBAVGOL-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCNC(=O)[C@@H]1OCC[C@H]1C	306327424	345204639	/nfs/dbraw/zinc/20/46/39/345204639.db2.gz	XPKAJCNOBAVGOL-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCNC(=O)[C@H]1OCC[C@@H]1C	306327422	345204688	/nfs/dbraw/zinc/20/46/88/345204688.db2.gz	XPKAJCNOBAVGOL-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CCNC(=O)[C@@H]1OCC[C@@H]1C	306327420	345204958	/nfs/dbraw/zinc/20/49/58/345204958.db2.gz	XPKAJCNOBAVGOL-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@H](C)NC(=S)NC(C)C	306327881	345205441	/nfs/dbraw/zinc/20/54/41/345205441.db2.gz	APNGAGSWWYMDSI-ZETCQYMHSA-N	0	0	170.281	0.881	10	30		ACEERN
C=CS(=O)(=O)c1ccnc(C#N)n1	306328050	345205474	/nfs/dbraw/zinc/20/54/74/345205474.db2.gz	ZFQSMTNWUKFQDS-UHFFFAOYSA-N	0	0	195.203	0.265	10	30		ACEERN
C#C[C@@H](C)NC(=S)NC(C)C	306327879	345205478	/nfs/dbraw/zinc/20/54/78/345205478.db2.gz	APNGAGSWWYMDSI-SSDOTTSWSA-N	0	0	170.281	0.881	10	30		ACEERN
C#CC(=O)NC[C@H]1CCSC1	306329923	345206656	/nfs/dbraw/zinc/20/66/56/345206656.db2.gz	BCRCONYJMRIJFU-SSDOTTSWSA-N	0	0	169.249	0.489	10	30		ACEERN
N#CC1(NC(=O)C(F)F)CC1	306329849	345206732	/nfs/dbraw/zinc/20/67/32/345206732.db2.gz	AJGDJSUDUHKSRP-UHFFFAOYSA-N	0	0	160.123	0.424	10	30		ACEERN
CNC(=O)c1ccc(/C=N/N)cc1	306329204	345206747	/nfs/dbraw/zinc/20/67/47/345206747.db2.gz	OGOMQCAKWZFSCM-WUXMJOGZSA-N	0	0	177.207	0.339	10	30		ACEERN
N#CC1(CNc2nccnc2N)CC1	306329362	345206779	/nfs/dbraw/zinc/20/67/79/345206779.db2.gz	ZDIWXHUVMPIQFA-UHFFFAOYSA-N	0	0	189.222	0.774	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCSC1	306329926	345206843	/nfs/dbraw/zinc/20/68/43/345206843.db2.gz	BCRCONYJMRIJFU-ZETCQYMHSA-N	0	0	169.249	0.489	10	30		ACEERN
O=C[C@H]1CCC2(CCOCC2)O1	306330228	345207257	/nfs/dbraw/zinc/20/72/57/345207257.db2.gz	OHJAOBSUTQXMAQ-MRVPVSSYSA-N	0	0	170.208	0.914	10	30		ACEERN
Cn1ncnc1C1=CC(=O)CCC1	306330482	345207340	/nfs/dbraw/zinc/20/73/40/345207340.db2.gz	PHLZTWICWDLHPD-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
CC#CC(=O)NCc1cncs1	306330494	345207368	/nfs/dbraw/zinc/20/73/68/345207368.db2.gz	PJKMKEQXXDUNKD-UHFFFAOYSA-N	0	0	180.232	0.783	10	30		ACEERN
O=C[C@@H]1CCC2(CCOCC2)O1	306330229	345207482	/nfs/dbraw/zinc/20/74/82/345207482.db2.gz	OHJAOBSUTQXMAQ-QMMMGPOBSA-N	0	0	170.208	0.914	10	30		ACEERN
C=C(C)[C@H]1OCCC[C@H]1C(N)=O	306331242	345207877	/nfs/dbraw/zinc/20/78/77/345207877.db2.gz	PYLJTJCPLUPMPL-HTQZYQBOSA-N	0	0	169.224	0.843	10	30		ACEERN
CN1CC(N[C@H]2CCC[C@H]2C#N)C1	306331422	345208545	/nfs/dbraw/zinc/20/85/45/345208545.db2.gz	QQEFCEKMKZJNQT-WPRPVWTQSA-N	0	0	179.267	0.582	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H]1CCC	306330643	345207956	/nfs/dbraw/zinc/20/79/56/345207956.db2.gz	CKUIDKYZUPUZIY-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]1CCC	306330642	345207984	/nfs/dbraw/zinc/20/79/84/345207984.db2.gz	CKUIDKYZUPUZIY-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1CCC	306330641	345207986	/nfs/dbraw/zinc/20/79/86/345207986.db2.gz	CKUIDKYZUPUZIY-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
CCc1nc(/C(N)=N/O)cs1	306330832	345208114	/nfs/dbraw/zinc/20/81/14/345208114.db2.gz	BWCUTKXWXRVVNK-UHFFFAOYSA-N	0	0	171.225	0.800	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]1CCC	306330644	345208270	/nfs/dbraw/zinc/20/82/70/345208270.db2.gz	CKUIDKYZUPUZIY-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
CCn1nc(C)c(C(N)=NN)c1C	306331656	345208608	/nfs/dbraw/zinc/20/86/08/345208608.db2.gz	QXSWUTGSMHBQJW-UHFFFAOYSA-N	0	0	181.243	0.099	10	30		ACEERN
CN1CC(N[C@H]2CCC[C@@H]2C#N)C1	306331420	345208796	/nfs/dbraw/zinc/20/87/96/345208796.db2.gz	QQEFCEKMKZJNQT-SCZZXKLOSA-N	0	0	179.267	0.582	10	30		ACEERN
CN1CC(N[C@@H]2CCC[C@@H]2C#N)C1	306331419	345208939	/nfs/dbraw/zinc/20/89/39/345208939.db2.gz	QQEFCEKMKZJNQT-PSASIEDQSA-N	0	0	179.267	0.582	10	30		ACEERN
CN1CC(N[C@@H]2CCC[C@H]2C#N)C1	306331421	345208956	/nfs/dbraw/zinc/20/89/56/345208956.db2.gz	QQEFCEKMKZJNQT-WCBMZHEXSA-N	0	0	179.267	0.582	10	30		ACEERN
CC(C)(C)C#CCN1C[C@@H](O)CO1	306332088	345209160	/nfs/dbraw/zinc/20/91/60/345209160.db2.gz	DKWLEDNTTSEOFD-SECBINFHSA-N	0	0	183.251	0.644	10	30		ACEERN
CC(C)(C=O)[C@H]1COC[C@@H]1O	306332442	345209426	/nfs/dbraw/zinc/20/94/26/345209426.db2.gz	GUJWMGAUTWJHLB-BQBZGAKWSA-N	0	0	158.197	0.219	10	30		ACEERN
CC(C)(C=O)[C@@H]1COC[C@@H]1O	306332445	345209473	/nfs/dbraw/zinc/20/94/73/345209473.db2.gz	GUJWMGAUTWJHLB-RQJHMYQMSA-N	0	0	158.197	0.219	10	30		ACEERN
CC(C)(C=O)[C@@H]1COC[C@H]1O	306332444	345209540	/nfs/dbraw/zinc/20/95/40/345209540.db2.gz	GUJWMGAUTWJHLB-RNFRBKRXSA-N	0	0	158.197	0.219	10	30		ACEERN
CC(C)(C=O)[C@H]1COC[C@H]1O	306332443	345209559	/nfs/dbraw/zinc/20/95/59/345209559.db2.gz	GUJWMGAUTWJHLB-NKWVEPMBSA-N	0	0	158.197	0.219	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C(F)F)C1	306333830	345210436	/nfs/dbraw/zinc/21/04/36/345210436.db2.gz	IMPKRLVGRZHXBO-ZCFIWIBFSA-N	0	0	189.161	0.112	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C(F)F)C1	306333829	345210525	/nfs/dbraw/zinc/21/05/25/345210525.db2.gz	IMPKRLVGRZHXBO-LURJTMIESA-N	0	0	189.161	0.112	10	30		ACEERN
CC#CC(=O)NCc1cscn1	306334927	345211152	/nfs/dbraw/zinc/21/11/52/345211152.db2.gz	ADMKXAYRGQZWKC-UHFFFAOYSA-N	0	0	180.232	0.783	10	30		ACEERN
Cn1cc(C(=O)C2=CCCO2)nn1	306335076	345211273	/nfs/dbraw/zinc/21/12/73/345211273.db2.gz	RZFFZOXLTOGYGG-UHFFFAOYSA-N	0	0	179.179	0.302	10	30		ACEERN
COC1CCN(C(C#N)C#N)CC1	306335613	345211805	/nfs/dbraw/zinc/21/18/05/345211805.db2.gz	GHIXZLACJDYXKQ-UHFFFAOYSA-N	0	0	179.223	0.513	10	30		ACEERN
C[C@H](C#N)OC(=O)c1cncc(N)c1	306335523	345211864	/nfs/dbraw/zinc/21/18/64/345211864.db2.gz	JKHTXXNOPHBJSL-ZCFIWIBFSA-N	0	0	191.190	0.733	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1cncc(N)c1	306335522	345211885	/nfs/dbraw/zinc/21/18/85/345211885.db2.gz	JKHTXXNOPHBJSL-LURJTMIESA-N	0	0	191.190	0.733	10	30		ACEERN
NN=C(N)c1sccc1F	306336031	345211910	/nfs/dbraw/zinc/21/19/10/345211910.db2.gz	GTBWUYZXCWEGJT-UHFFFAOYSA-N	0	0	159.189	0.466	10	30		ACEERN
C#CCOC(=O)Nc1ncc[nH]1	306335694	345211960	/nfs/dbraw/zinc/21/19/60/345211960.db2.gz	GOBYVVXZPVYPCF-UHFFFAOYSA-N	0	0	165.152	0.591	10	30		ACEERN
COCc1nc(C)cc(NCC#N)n1	306336377	345212553	/nfs/dbraw/zinc/21/25/53/345212553.db2.gz	HCQDPMNMKBHDOH-UHFFFAOYSA-N	0	0	192.222	0.867	10	30		ACEERN
C[C@@H](C(=O)NCC#N)C(C)(F)F	306336922	345212392	/nfs/dbraw/zinc/21/23/92/345212392.db2.gz	HEKGUGYAFIZCRW-YFKPBYRVSA-N	0	0	176.166	0.917	10	30		ACEERN
C[C@H](C(=O)NCC#N)C(C)(F)F	306336921	345212605	/nfs/dbraw/zinc/21/26/05/345212605.db2.gz	HEKGUGYAFIZCRW-RXMQYKEDSA-N	0	0	176.166	0.917	10	30		ACEERN
C[C@H]1NC(=S)N(CCC#N)C1=O	306337533	345213218	/nfs/dbraw/zinc/21/32/18/345213218.db2.gz	HTQYZNQXOCXERY-RXMQYKEDSA-N	0	0	183.236	0.005	10	30		ACEERN
Cc1cc(C#N)nc(NO)n1	306337307	345213225	/nfs/dbraw/zinc/21/32/25/345213225.db2.gz	ICMKEDGWUFXOPF-UHFFFAOYSA-N	0	0	150.141	0.458	10	30		ACEERN
C[C@@H]1NC(=S)N(CCC#N)C1=O	306337535	345213316	/nfs/dbraw/zinc/21/33/16/345213316.db2.gz	HTQYZNQXOCXERY-YFKPBYRVSA-N	0	0	183.236	0.005	10	30		ACEERN
CCN1CC(NC2=CC(=O)CC2)C1	306338612	345214010	/nfs/dbraw/zinc/21/40/10/345214010.db2.gz	XYYXTQGCYMICMV-UHFFFAOYSA-N	0	0	180.251	0.527	10	30		ACEERN
C=C[C@H](NN)c1coc(C)n1	306338778	345214175	/nfs/dbraw/zinc/21/41/75/345214175.db2.gz	JPHWVEMASKTJFU-LURJTMIESA-N	0	0	153.185	0.673	10	30		ACEERN
Cc1nc(N)nc(N(C)CCC#N)n1	306338661	345214214	/nfs/dbraw/zinc/21/42/14/345214214.db2.gz	YIBDSKVJKSABLM-UHFFFAOYSA-N	0	0	192.226	0.112	10	30		ACEERN
N#C[C@H]1CNC[C@@H](C2CCC2)O1	306340871	345215314	/nfs/dbraw/zinc/21/53/14/345215314.db2.gz	ZUKSSJGIKGAHKP-IUCAKERBSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@@H]1CNC[C@H](C2CCC2)O1	306340872	345215352	/nfs/dbraw/zinc/21/53/52/345215352.db2.gz	ZUKSSJGIKGAHKP-RKDXNWHRSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@@H]1CNC[C@@H](C2CCC2)O1	306340869	345215521	/nfs/dbraw/zinc/21/55/21/345215521.db2.gz	ZUKSSJGIKGAHKP-BDAKNGLRSA-N	0	0	166.224	0.667	10	30		ACEERN
N#C[C@H]1CNC[C@H](C2CCC2)O1	306340870	345215603	/nfs/dbraw/zinc/21/56/03/345215603.db2.gz	ZUKSSJGIKGAHKP-DTWKUNHWSA-N	0	0	166.224	0.667	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]1C	306342158	345216371	/nfs/dbraw/zinc/21/63/71/345216371.db2.gz	ZDLCSOFTDAFOHP-NKWVEPMBSA-N	0	0	137.182	0.534	10	30		ACEERN
C=CCC[C@H]1NC(=O)NC1=O	306342556	345216421	/nfs/dbraw/zinc/21/64/21/345216421.db2.gz	MIWPTSYNSWBRCT-RXMQYKEDSA-N	0	0	154.169	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]1C	306342159	345216429	/nfs/dbraw/zinc/21/64/29/345216429.db2.gz	ZDLCSOFTDAFOHP-RNFRBKRXSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H]1C	306342157	345216444	/nfs/dbraw/zinc/21/64/44/345216444.db2.gz	ZDLCSOFTDAFOHP-BQBZGAKWSA-N	0	0	137.182	0.534	10	30		ACEERN
C=CCC[C@@H]1NC(=O)NC1=O	306342557	345216469	/nfs/dbraw/zinc/21/64/69/345216469.db2.gz	MIWPTSYNSWBRCT-YFKPBYRVSA-N	0	0	154.169	0.161	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H]1C	306342160	345216476	/nfs/dbraw/zinc/21/64/76/345216476.db2.gz	ZDLCSOFTDAFOHP-RQJHMYQMSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCCNc1cc(C#N)ncn1	306342554	345216567	/nfs/dbraw/zinc/21/65/67/345216567.db2.gz	MIUABCUJHPKEHX-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
CC#CCOCc1ncc[nH]1	306342725	345216680	/nfs/dbraw/zinc/21/66/80/345216680.db2.gz	HUDOWSJQOQBEGJ-UHFFFAOYSA-N	0	0	150.181	0.950	10	30		ACEERN
C#CCNC(=O)N(C)C1CC1	306342855	345217016	/nfs/dbraw/zinc/21/70/16/345217016.db2.gz	BDGCBFQIISCBFD-UHFFFAOYSA-N	0	0	152.197	0.423	10	30		ACEERN
Cc1nc(C(=O)N[C@@H](C)C#N)no1	306343701	345217536	/nfs/dbraw/zinc/21/75/36/345217536.db2.gz	BTUDNWMIBYXEKF-BYPYZUCNSA-N	0	0	180.167	0.020	10	30		ACEERN
CN(C#N)C(=O)CC(C)(C)C#N	306343725	345217733	/nfs/dbraw/zinc/21/77/33/345217733.db2.gz	BXPYAQRFLYOIRB-UHFFFAOYSA-N	0	0	165.196	0.866	10	30		ACEERN
Cc1nc(C(=O)N[C@H](C)C#N)no1	306343702	345217813	/nfs/dbraw/zinc/21/78/13/345217813.db2.gz	BTUDNWMIBYXEKF-SCSAIBSYSA-N	0	0	180.167	0.020	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@H]1OC	306345827	345219418	/nfs/dbraw/zinc/21/94/18/345219418.db2.gz	QMUYVKAOZVRRGR-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCn1ccc2cc[nH]c2c1=O	306345446	345219429	/nfs/dbraw/zinc/21/94/29/345219429.db2.gz	PRQHUZIBGKCILT-UHFFFAOYSA-N	0	0	172.187	0.963	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]2C=C[C@@H]1C2	306345666	345219697	/nfs/dbraw/zinc/21/96/97/345219697.db2.gz	DXAKUKQADQWOLE-AEJSXWLSSA-N	0	0	175.231	0.948	10	30		ACEERN
C#CC(=O)NCc1ncc(C)s1	306346309	345219911	/nfs/dbraw/zinc/21/99/11/345219911.db2.gz	FNURSDZNLREGQU-UHFFFAOYSA-N	0	0	180.232	0.701	10	30		ACEERN
CC[C@@H](C#N)C1(O)COCCOC1	306346785	345220553	/nfs/dbraw/zinc/22/05/53/345220553.db2.gz	BWUFQILPFVVQRI-QMMMGPOBSA-N	0	0	185.223	0.314	10	30		ACEERN
N/N=C/c1cc2c(cc1O)OCO2	306346754	345220636	/nfs/dbraw/zinc/22/06/36/345220636.db2.gz	RGHGXOVVGQZZKP-XCVCLJGOSA-N	0	0	180.163	0.414	10	30		ACEERN
N#Cc1nc(N2CCC2)ccc1N	306346678	345220764	/nfs/dbraw/zinc/22/07/64/345220764.db2.gz	BQCSGOQRSKYITI-UHFFFAOYSA-N	0	0	174.207	0.746	10	30		ACEERN
CC[C@H](C#N)C1(O)COCCOC1	306346784	345220936	/nfs/dbraw/zinc/22/09/36/345220936.db2.gz	BWUFQILPFVVQRI-MRVPVSSYSA-N	0	0	185.223	0.314	10	30		ACEERN
CC[C@H](C#N)N1CCC1	306347766	345221882	/nfs/dbraw/zinc/22/18/82/345221882.db2.gz	FTWASBOSZHERTR-SSDOTTSWSA-N	0	0	124.187	0.994	10	30		ACEERN
CC[C@@H](C#N)N1CCC1	306347767	345221964	/nfs/dbraw/zinc/22/19/64/345221964.db2.gz	FTWASBOSZHERTR-ZETCQYMHSA-N	0	0	124.187	0.994	10	30		ACEERN
CN1CCCN(CCS)C1=O	306348378	345222414	/nfs/dbraw/zinc/22/24/14/345222414.db2.gz	HBSWEEPJMNVSLA-UHFFFAOYSA-N	0	0	174.269	0.674	10	30		ACEERN
Cc1cc(/C=N/NC(N)=S)on1	306348596	345222523	/nfs/dbraw/zinc/22/25/23/345222523.db2.gz	IIAAZPMNVNVWFA-FPYGCLRLSA-N	0	0	184.224	0.150	10	30		ACEERN
CC1(C)COC[C@H]1NC(=O)CS	306349919	345223332	/nfs/dbraw/zinc/22/33/32/345223332.db2.gz	LCUJAPJWAAPRHN-ZCFIWIBFSA-N	0	0	189.280	0.457	10	30		ACEERN
CC1(C)COC[C@@H]1NC(=O)CS	306349918	345223334	/nfs/dbraw/zinc/22/33/34/345223334.db2.gz	LCUJAPJWAAPRHN-LURJTMIESA-N	0	0	189.280	0.457	10	30		ACEERN
C#CCON[C@H]1CC[C@@H]1C	306350964	345223723	/nfs/dbraw/zinc/22/37/23/345223723.db2.gz	OBASILGKNFCWRE-YUMQZZPRSA-N	0	0	139.198	0.939	10	30		ACEERN
C#CCON[C@@H]1CC[C@H]1C	306350961	345223761	/nfs/dbraw/zinc/22/37/61/345223761.db2.gz	OBASILGKNFCWRE-HTQZYQBOSA-N	0	0	139.198	0.939	10	30		ACEERN
C#CCON[C@H]1CC[C@H]1C	306350963	345223818	/nfs/dbraw/zinc/22/38/18/345223818.db2.gz	OBASILGKNFCWRE-SFYZADRCSA-N	0	0	139.198	0.939	10	30		ACEERN
N#Cc1ccc(C(=O)N2CC2)[nH]1	306350425	345224007	/nfs/dbraw/zinc/22/40/07/345224007.db2.gz	VWYXRVSUNUMEMK-UHFFFAOYSA-N	0	0	161.164	0.342	10	30		ACEERN
C#CCON[C@@H]1CC[C@@H]1C	306350962	345224042	/nfs/dbraw/zinc/22/40/42/345224042.db2.gz	OBASILGKNFCWRE-JGVFFNPUSA-N	0	0	139.198	0.939	10	30		ACEERN
C#CC(=O)N[C@H]1[C@H]2CCC[C@H]21	306351437	345224601	/nfs/dbraw/zinc/22/46/01/345224601.db2.gz	XNKOOLIWHMUTPV-SRSLHRDFSA-N	0	0	149.193	0.534	10	30		ACEERN
C#CC(=O)N[C@@H]1[C@H]2CCC[C@H]21	306351436	345224649	/nfs/dbraw/zinc/22/46/49/345224649.db2.gz	XNKOOLIWHMUTPV-QMSLJYSESA-N	0	0	149.193	0.534	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCC[C@H]1O	306352264	345225016	/nfs/dbraw/zinc/22/50/16/345225016.db2.gz	ZDYRFDAQIKMUBU-BWZBUEFSSA-N	0	0	154.213	0.401	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCC[C@@H]1O	306352267	345225024	/nfs/dbraw/zinc/22/50/24/345225024.db2.gz	ZDYRFDAQIKMUBU-PRJMDXOYSA-N	0	0	154.213	0.401	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCC[C@H]1O	306352266	345225174	/nfs/dbraw/zinc/22/51/74/345225174.db2.gz	ZDYRFDAQIKMUBU-GJMOJQLCSA-N	0	0	154.213	0.401	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCC[C@@H]1O	306352265	345225247	/nfs/dbraw/zinc/22/52/47/345225247.db2.gz	ZDYRFDAQIKMUBU-CSMHCCOUSA-N	0	0	154.213	0.401	10	30		ACEERN
C[C@H](C#N)N1CCc2c[nH]nc2C1	306352905	345225519	/nfs/dbraw/zinc/22/55/19/345225519.db2.gz	AGFIBCPXJZSIMH-SSDOTTSWSA-N	0	0	176.223	0.680	10	30		ACEERN
C#CCNC(=O)c1ncncc1Cl	306353008	345225552	/nfs/dbraw/zinc/22/55/52/345225552.db2.gz	ANOGNLYTCULZTG-UHFFFAOYSA-N	0	0	195.609	0.493	10	30		ACEERN
C[C@@H](C#N)N1CCc2c[nH]nc2C1	306352909	345225560	/nfs/dbraw/zinc/22/55/60/345225560.db2.gz	AGFIBCPXJZSIMH-ZETCQYMHSA-N	0	0	176.223	0.680	10	30		ACEERN
Cn1cnc([C@@H]2CC[C@H](C=O)O2)c1	306353770	345225811	/nfs/dbraw/zinc/22/58/11/345225811.db2.gz	QBJQCUPPHCVBLY-APPZFPTMSA-N	0	0	180.207	0.839	10	30		ACEERN
N#C[C@H]1CCN(CCO)CC1(F)F	306353837	345225813	/nfs/dbraw/zinc/22/58/13/345225813.db2.gz	QLHSJDWSVATAGB-SSDOTTSWSA-N	0	0	190.193	0.459	10	30		ACEERN
Cn1cnc([C@H]2CC[C@H](C=O)O2)c1	306353776	345225870	/nfs/dbraw/zinc/22/58/70/345225870.db2.gz	QBJQCUPPHCVBLY-VXNVDRBHSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cnc([C@H]2CC[C@@H](C=O)O2)c1	306353775	345225956	/nfs/dbraw/zinc/22/59/56/345225956.db2.gz	QBJQCUPPHCVBLY-IONNQARKSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cnc([C@@H]2CC[C@@H](C=O)O2)c1	306353773	345225966	/nfs/dbraw/zinc/22/59/66/345225966.db2.gz	QBJQCUPPHCVBLY-CBAPKCEASA-N	0	0	180.207	0.839	10	30		ACEERN
N#C[C@@H]1CCN(CCO)CC1(F)F	306353839	345226154	/nfs/dbraw/zinc/22/61/54/345226154.db2.gz	QLHSJDWSVATAGB-ZETCQYMHSA-N	0	0	190.193	0.459	10	30		ACEERN
CC#CCNCc1cocn1	306354557	345226466	/nfs/dbraw/zinc/22/64/66/345226466.db2.gz	RMEMGUIEXZZPMN-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
CC1(C)CCN(CCC=O)C1=O	306354558	345226711	/nfs/dbraw/zinc/22/67/11/345226711.db2.gz	RNGPEJIXQIUMRY-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
C[C@H](CO)C1(C=O)CCC1	306354954	345226958	/nfs/dbraw/zinc/22/69/58/345226958.db2.gz	HXPMEKVKKYVODU-SSDOTTSWSA-N	0	0	142.198	0.984	10	30		ACEERN
C[C@@H](CO)C1(C=O)CCC1	306354955	345227026	/nfs/dbraw/zinc/22/70/26/345227026.db2.gz	HXPMEKVKKYVODU-ZETCQYMHSA-N	0	0	142.198	0.984	10	30		ACEERN
COC1CN(CCS)C1	306355204	345227069	/nfs/dbraw/zinc/22/70/69/345227069.db2.gz	UEBZESLZYZWCHZ-UHFFFAOYSA-N	0	0	147.243	0.247	10	30		ACEERN
N#Cc1cccn(C[C@@H]2CO2)c1=O	306356109	345227592	/nfs/dbraw/zinc/22/75/92/345227592.db2.gz	SYPOTDZOZQKETC-MRVPVSSYSA-N	0	0	176.175	0.119	10	30		ACEERN
C#C[C@H](O)c1ccc(OC)nn1	306356992	345228109	/nfs/dbraw/zinc/22/81/09/345228109.db2.gz	ZJLMLFWTUWCONA-ZETCQYMHSA-N	0	0	164.164	0.152	10	30		ACEERN
N#Cc1ccc(NO)cn1	306356574	345228113	/nfs/dbraw/zinc/22/81/13/345228113.db2.gz	YAXOWBRRHWDSDO-UHFFFAOYSA-N	0	0	135.126	0.754	10	30		ACEERN
N/N=C/c1cc(CO)ccc1O	306357162	345228194	/nfs/dbraw/zinc/22/81/94/345228194.db2.gz	DQGHXVISTLHEPP-ONNFQVAWSA-N	0	0	166.180	0.177	10	30		ACEERN
COCC(=O)C1=COCC1	306358543	345229235	/nfs/dbraw/zinc/22/92/35/345229235.db2.gz	ZQRXPEWQJNUPKI-UHFFFAOYSA-N	0	0	142.154	0.506	10	30		ACEERN
C[C@H]1OCCC[C@H]1C(=O)OCC#N	306358702	345229328	/nfs/dbraw/zinc/22/93/28/345229328.db2.gz	KPYPPONMXKRSJJ-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@@H]1OCCC[C@@H]1C(=O)OCC#N	306358710	345229386	/nfs/dbraw/zinc/22/93/86/345229386.db2.gz	KPYPPONMXKRSJJ-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
CC#CCCOC(C)=O	306358354	345229395	/nfs/dbraw/zinc/22/93/95/345229395.db2.gz	ZYEYHCGXDZKFHQ-UHFFFAOYSA-N	0	0	126.155	0.963	10	30		ACEERN
CCc1cc(C#CCO)ccn1	306358320	345229430	/nfs/dbraw/zinc/22/94/30/345229430.db2.gz	ZSPMMRUZZRIERW-UHFFFAOYSA-N	0	0	161.204	0.988	10	30		ACEERN
C#CC(=O)NCC1=CCCOC1	306359022	345229840	/nfs/dbraw/zinc/22/98/40/345229840.db2.gz	BQYGBKSAJKISRJ-UHFFFAOYSA-N	0	0	165.192	0.083	10	30		ACEERN
N#Cc1cc(NO)ncn1	306358947	345229881	/nfs/dbraw/zinc/22/98/81/345229881.db2.gz	AXIGMDLSJLRGDW-UHFFFAOYSA-N	0	0	136.114	0.149	10	30		ACEERN
C=CCNC(=O)N[C@H](C)C#N	306358951	345229893	/nfs/dbraw/zinc/22/98/93/345229893.db2.gz	AZDFORVVKHPXIV-ZCFIWIBFSA-N	0	0	153.185	0.384	10	30		ACEERN
N#Cc1c[nH]c(C(=O)N2CC2)c1	306359212	345230040	/nfs/dbraw/zinc/23/00/40/345230040.db2.gz	KWRJUEVYVDGPOC-UHFFFAOYSA-N	0	0	161.164	0.342	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C#N	306358949	345230098	/nfs/dbraw/zinc/23/00/98/345230098.db2.gz	AZDFORVVKHPXIV-LURJTMIESA-N	0	0	153.185	0.384	10	30		ACEERN
C=C(Cl)CNc1ncnc(N)n1	306359178	345230264	/nfs/dbraw/zinc/23/02/64/345230264.db2.gz	COXMUIWONJUAAW-UHFFFAOYSA-N	0	0	185.618	0.618	10	30		ACEERN
C#CCNC(=O)[C@H]1CSC(=O)C1	306359754	345230597	/nfs/dbraw/zinc/23/05/97/345230597.db2.gz	LHJGOKWAIGCJSY-ZCFIWIBFSA-N	0	0	183.232	0.016	10	30		ACEERN
C#CCNC(=O)[C@@H]1CSC(=O)C1	306359748	345230697	/nfs/dbraw/zinc/23/06/97/345230697.db2.gz	LHJGOKWAIGCJSY-LURJTMIESA-N	0	0	183.232	0.016	10	30		ACEERN
N#CCNc1cccnn1	306361258	345231712	/nfs/dbraw/zinc/23/17/12/345231712.db2.gz	OUPZCGCTVUGKKD-UHFFFAOYSA-N	0	0	134.142	0.412	10	30		ACEERN
CC(=O)Nc1nc(C)ncc1C#N	306361278	345231789	/nfs/dbraw/zinc/23/17/89/345231789.db2.gz	OVWBNRDSAGYSFI-UHFFFAOYSA-N	0	0	176.179	0.615	10	30		ACEERN
C#CCCN1C(=O)NC2(CC2)C1=O	306361818	345231807	/nfs/dbraw/zinc/23/18/07/345231807.db2.gz	QHYYWNPDIVZCCF-UHFFFAOYSA-N	0	0	178.191	0.094	10	30		ACEERN
O=C(NO)c1ccc([O-])c(F)c1	306362160	345232043	/nfs/dbraw/zinc/23/20/43/345232043.db2.gz	RNXWQPNXMSHCDO-UHFFFAOYSA-N	0	0	171.127	0.650	10	30		ACEERN
C[C@H](C#N)OCC=O	306362180	345232445	/nfs/dbraw/zinc/23/24/45/345232445.db2.gz	RQFGUUIRYSDLME-RXMQYKEDSA-N	0	0	113.116	0.114	10	30		ACEERN
C[C@@H](C#N)OCC=O	306362181	345232449	/nfs/dbraw/zinc/23/24/49/345232449.db2.gz	RQFGUUIRYSDLME-YFKPBYRVSA-N	0	0	113.116	0.114	10	30		ACEERN
N#Cc1c(N)nsc1NCCF	306362931	345232899	/nfs/dbraw/zinc/23/28/99/345232899.db2.gz	VPRJVIKHHZPBLD-UHFFFAOYSA-N	0	0	186.215	0.978	10	30		ACEERN
CN(c1ncncc1C#N)C1CC1	306362814	345233227	/nfs/dbraw/zinc/23/32/27/345233227.db2.gz	VBJWMEWQKXODTF-UHFFFAOYSA-N	0	0	174.207	0.947	10	30		ACEERN
CC[C@@H]1CN(C(C#N)C#N)CCO1	306363628	345233592	/nfs/dbraw/zinc/23/35/92/345233592.db2.gz	YTEKQISJYCXTIR-SECBINFHSA-N	0	0	179.223	0.513	10	30		ACEERN
CC[C@H]1CN(C(C#N)C#N)CCO1	306363629	345233599	/nfs/dbraw/zinc/23/35/99/345233599.db2.gz	YTEKQISJYCXTIR-VIFPVBQESA-N	0	0	179.223	0.513	10	30		ACEERN
CSc1ncncc1/C(N)=N/O	306363813	345233695	/nfs/dbraw/zinc/23/36/95/345233695.db2.gz	ZIUFLNPNZKBDQA-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
N#Cc1cc(F)cc([C@H](O)CO)c1	306363602	345233789	/nfs/dbraw/zinc/23/37/89/345233789.db2.gz	YQNBRLPWJNZKCY-SECBINFHSA-N	0	0	181.166	0.723	10	30		ACEERN
C/C=C/C(=O)c1cnn(C)n1	306363623	345233798	/nfs/dbraw/zinc/23/37/98/345233798.db2.gz	YSMSXJQGULQXPQ-ONEGZZNKSA-N	0	0	151.169	0.574	10	30		ACEERN
C#CCS[C@@H]1CCCNC1=O	306363955	345234403	/nfs/dbraw/zinc/23/44/03/345234403.db2.gz	ZZXHNTUMQVZGMW-SSDOTTSWSA-N	0	0	169.249	0.631	10	30		ACEERN
C#CCS[C@H]1CCCNC1=O	306363956	345234592	/nfs/dbraw/zinc/23/45/92/345234592.db2.gz	ZZXHNTUMQVZGMW-ZETCQYMHSA-N	0	0	169.249	0.631	10	30		ACEERN
C=C(Cl)CNc1ccc(=O)[nH]n1	306364375	345234624	/nfs/dbraw/zinc/23/46/24/345234624.db2.gz	CTEUJGMTXHBPRG-UHFFFAOYSA-N	0	0	185.614	0.934	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=CCOCC1	306364624	345234671	/nfs/dbraw/zinc/23/46/71/345234671.db2.gz	DWDWIMIKXHTNHQ-SSDOTTSWSA-N	0	0	180.207	0.361	10	30		ACEERN
C#CCNc1ncncc1C#N	306365665	345234854	/nfs/dbraw/zinc/23/48/54/345234854.db2.gz	FCBGBEGZABPTDN-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
C/C(=N/N)c1ccnc(F)c1	306365415	345235080	/nfs/dbraw/zinc/23/50/80/345235080.db2.gz	BNZNKFMGGFKZIA-WZUFQYTHSA-N	0	0	153.160	0.903	10	30		ACEERN
CNC(=O)c1cc(C#N)c[nH]1	306365633	345235212	/nfs/dbraw/zinc/23/52/12/345235212.db2.gz	DYFHRIAPCWUAAE-UHFFFAOYSA-N	0	0	149.153	0.246	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C(C)(C)O	306365311	345235217	/nfs/dbraw/zinc/23/52/17/345235217.db2.gz	GSHJKAWINOFUKY-LURJTMIESA-N	0	0	170.212	0.176	10	30		ACEERN
CC=C=CC(=O)c1cn(C)nn1	306366104	345235738	/nfs/dbraw/zinc/23/57/38/345235738.db2.gz	FJFKAPPULDWQLX-UHFFFAOYSA-N	0	0	163.180	0.411	10	30		ACEERN
N#CCNC(=O)C1(F)CCCC1	306366230	345235818	/nfs/dbraw/zinc/23/58/18/345235818.db2.gz	GYCRDYGVOWQTHB-UHFFFAOYSA-N	0	0	170.187	0.908	10	30		ACEERN
O=C(NO)c1csc(Cl)n1	306366756	345236007	/nfs/dbraw/zinc/23/60/07/345236007.db2.gz	FKSGGSXJBMNTQA-UHFFFAOYSA-N	0	0	178.600	0.916	10	30		ACEERN
Cc1noc(C)c1C(=O)NCC#N	306366979	345236180	/nfs/dbraw/zinc/23/61/80/345236180.db2.gz	BIBYBASRPJGRPF-UHFFFAOYSA-N	0	0	179.179	0.545	10	30		ACEERN
C#CCNC(=O)N[C@@H]1[C@H]2CCC[C@H]21	306367186	345236693	/nfs/dbraw/zinc/23/66/93/345236693.db2.gz	INJZDLJNOLAOEE-BRPSZJMVSA-N	0	0	178.235	0.717	10	30		ACEERN
Cc1nn(C)cc1CCC=O	306367892	345237320	/nfs/dbraw/zinc/23/73/20/345237320.db2.gz	AHBAENDOIHUTSL-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
N/N=C/c1ccc(Cl)nc1N	306367847	345237391	/nfs/dbraw/zinc/23/73/91/345237391.db2.gz	KEKLCJZSTXWFDC-XCVCLJGOSA-N	0	0	170.603	0.610	10	30		ACEERN
CC(C)[C@H](C)[C@@H](O)C=O	306368244	345237701	/nfs/dbraw/zinc/23/77/01/345237701.db2.gz	KRTPIZWBWSJOHL-BQBZGAKWSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)[C@H](C)[C@H](O)C=O	306368248	345237735	/nfs/dbraw/zinc/23/77/35/345237735.db2.gz	KRTPIZWBWSJOHL-NKWVEPMBSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)[C@@H](C)[C@H](O)C=O	306368250	345237959	/nfs/dbraw/zinc/23/79/59/345237959.db2.gz	KRTPIZWBWSJOHL-RNFRBKRXSA-N	0	0	130.187	0.838	10	30		ACEERN
CC(C)[C@@H](C)[C@@H](O)C=O	306368254	345238092	/nfs/dbraw/zinc/23/80/92/345238092.db2.gz	KRTPIZWBWSJOHL-RQJHMYQMSA-N	0	0	130.187	0.838	10	30		ACEERN
CO[C@H]1COCC[C@]12CO2	306369009	345238303	/nfs/dbraw/zinc/23/83/03/345238303.db2.gz	COPYZTHUMGAMFV-BQBZGAKWSA-N	0	0	144.170	0.191	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CCO[C@@H]1C	306368978	345238389	/nfs/dbraw/zinc/23/83/89/345238389.db2.gz	CLIFQVSVCWNPAO-HTQZYQBOSA-N	0	0	198.291	0.261	10	30		ACEERN
CN(C)c1ccc(C(=O)NO)cn1	306369469	345238436	/nfs/dbraw/zinc/23/84/36/345238436.db2.gz	LMUQLLVTWXLBBQ-UHFFFAOYSA-N	0	0	181.195	0.267	10	30		ACEERN
CO[C@H]1COCC[C@@]12CO2	306369010	345238439	/nfs/dbraw/zinc/23/84/39/345238439.db2.gz	COPYZTHUMGAMFV-NKWVEPMBSA-N	0	0	144.170	0.191	10	30		ACEERN
COc1ccc(CS)nn1	306370717	345238969	/nfs/dbraw/zinc/23/89/69/345238969.db2.gz	NOQROGVUTCWYJW-UHFFFAOYSA-N	0	0	156.210	0.915	10	30		ACEERN
O=S(=O)(CCS)N1CCCC1	306371322	345239696	/nfs/dbraw/zinc/23/96/96/345239696.db2.gz	DRQPJMVQSDQAJK-UHFFFAOYSA-N	0	0	195.309	0.342	10	30		ACEERN
C[C@@H](S)C(=O)N1CC=CC1	306372097	345240247	/nfs/dbraw/zinc/24/02/47/345240247.db2.gz	CRHVJYPXZIPEQI-ZCFIWIBFSA-N	0	0	157.238	0.703	10	30		ACEERN
C#CCONC(C)C	306372560	345240351	/nfs/dbraw/zinc/24/03/51/345240351.db2.gz	RHDQPNDQELEPFK-UHFFFAOYSA-N	0	0	113.160	0.549	10	30		ACEERN
C[C@H](S)C(=O)N1CC=CC1	306372096	345240420	/nfs/dbraw/zinc/24/04/20/345240420.db2.gz	CRHVJYPXZIPEQI-LURJTMIESA-N	0	0	157.238	0.703	10	30		ACEERN
C#CCON=c1cc(C)[nH]c(N)n1	306373261	345240679	/nfs/dbraw/zinc/24/06/79/345240679.db2.gz	SDUVTFVQIDOHOS-UHFFFAOYSA-N	0	0	178.195	0.344	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])cnc1NO	306373319	345240979	/nfs/dbraw/zinc/24/09/79/345240979.db2.gz	ITBWAGJIGVQFOL-UHFFFAOYSA-N	0	0	180.123	0.663	10	30		ACEERN
CN1CC(NC2=CC(=O)CC2)C1	306374616	345242096	/nfs/dbraw/zinc/24/20/96/345242096.db2.gz	KQRRIHQETKDURN-UHFFFAOYSA-N	0	0	166.224	0.137	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@H]1O	306374354	345242149	/nfs/dbraw/zinc/24/21/49/345242149.db2.gz	QUJXMJABQQNLDP-JGVFFNPUSA-N	0	0	167.208	0.039	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@H]1O	306374352	345242215	/nfs/dbraw/zinc/24/22/15/345242215.db2.gz	QUJXMJABQQNLDP-HTQZYQBOSA-N	0	0	167.208	0.039	10	30		ACEERN
CN[C@]1(C#N)COCC1(C)C	306375316	345242537	/nfs/dbraw/zinc/24/25/37/345242537.db2.gz	PVETWXAEHYGKTH-MRVPVSSYSA-N	0	0	154.213	0.525	10	30		ACEERN
N#Cc1ccc(NC(N)=O)cn1	306375801	345242679	/nfs/dbraw/zinc/24/26/79/345242679.db2.gz	YBAAZPXZQUVNQS-UHFFFAOYSA-N	0	0	162.152	0.444	10	30		ACEERN
C=C[C@@H](C)NC(=O)C#CC	306375901	345242686	/nfs/dbraw/zinc/24/26/86/345242686.db2.gz	MJJGOKOKOWFKID-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
C=C[C@H](C)NC(=O)C#CC	306375904	345242731	/nfs/dbraw/zinc/24/27/31/345242731.db2.gz	MJJGOKOKOWFKID-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
C=CCNc1ccn(C)c(=O)c1	306375348	345242841	/nfs/dbraw/zinc/24/28/41/345242841.db2.gz	QBHDZKCIOCUCCF-UHFFFAOYSA-N	0	0	164.208	0.983	10	30		ACEERN
CN[C@@]1(C#N)COCC1(C)C	306375317	345242842	/nfs/dbraw/zinc/24/28/42/345242842.db2.gz	PVETWXAEHYGKTH-QMMMGPOBSA-N	0	0	154.213	0.525	10	30		ACEERN
CO/N=C/c1n[nH]cc1C	306376652	345243348	/nfs/dbraw/zinc/24/33/48/345243348.db2.gz	RHIWSONHSFVZRO-XBXARRHUSA-N	0	0	139.158	0.698	10	30		ACEERN
C=CCNC(=O)NC1CCC(O)CC1	306376586	345243422	/nfs/dbraw/zinc/24/34/22/345243422.db2.gz	ZLQPYVVZKQJULX-UHFFFAOYSA-N	0	0	198.266	0.775	10	30		ACEERN
C[C@H](CO)[C@]1(C#N)CCCCN1	306376858	345243663	/nfs/dbraw/zinc/24/36/63/345243663.db2.gz	KWXKWTDSDMTJCG-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@@H](CO)[C@@]1(C#N)CCCCN1	306376855	345243876	/nfs/dbraw/zinc/24/38/76/345243876.db2.gz	KWXKWTDSDMTJCG-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@@H](CO)[C@]1(C#N)CCCCN1	306376853	345243880	/nfs/dbraw/zinc/24/38/80/345243880.db2.gz	KWXKWTDSDMTJCG-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@H](CO)[C@@]1(C#N)CCCCN1	306376850	345243950	/nfs/dbraw/zinc/24/39/50/345243950.db2.gz	KWXKWTDSDMTJCG-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
C=C(CNN)C(F)(F)F	306378172	345244563	/nfs/dbraw/zinc/24/45/63/345244563.db2.gz	NDQWVUZJUSNPID-UHFFFAOYSA-N	0	0	140.108	0.568	10	30		ACEERN
C#Cc1ncc(F)c(N)n1	306378851	345244914	/nfs/dbraw/zinc/24/49/14/345244914.db2.gz	ZAKBEPYVCGVAIL-UHFFFAOYSA-N	0	0	137.117	0.179	10	30		ACEERN
Cc1ncc(CCC=O)n1C	306379253	345245194	/nfs/dbraw/zinc/24/51/94/345245194.db2.gz	ZVMWFHAMVQNBHT-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
CO[C@@]1(C=O)CCO[C@@H]1C	306379379	345245205	/nfs/dbraw/zinc/24/52/05/345245205.db2.gz	UQEJDDXRHJUUGB-RNFRBKRXSA-N	0	0	144.170	0.379	10	30		ACEERN
CO[C@]1(C=O)CCO[C@@H]1C	306379380	345245227	/nfs/dbraw/zinc/24/52/27/345245227.db2.gz	UQEJDDXRHJUUGB-RQJHMYQMSA-N	0	0	144.170	0.379	10	30		ACEERN
CO[C@]1(C=O)CCO[C@H]1C	306379377	345245337	/nfs/dbraw/zinc/24/53/37/345245337.db2.gz	UQEJDDXRHJUUGB-BQBZGAKWSA-N	0	0	144.170	0.379	10	30		ACEERN
CO[C@@]1(C=O)CCO[C@H]1C	306379378	345245456	/nfs/dbraw/zinc/24/54/56/345245456.db2.gz	UQEJDDXRHJUUGB-NKWVEPMBSA-N	0	0	144.170	0.379	10	30		ACEERN
N/N=C/c1ccc(C(N)=O)s1	306379565	345245560	/nfs/dbraw/zinc/24/55/60/345245560.db2.gz	ALXXJOJDUPKGNH-YCRREMRBSA-N	0	0	169.209	0.140	10	30		ACEERN
N#C[C@]1([C@H]2CCOC2)CCOC1	306380300	345245919	/nfs/dbraw/zinc/24/59/19/345245919.db2.gz	UFNVYCDYGHGIBE-DTWKUNHWSA-N	0	0	167.208	0.953	10	30		ACEERN
C#CCN1CCCCO1	306380241	345245945	/nfs/dbraw/zinc/24/59/45/345245945.db2.gz	STPAEVSFPFPJQR-UHFFFAOYSA-N	0	0	125.171	0.647	10	30		ACEERN
N#C[C@]1([C@@H]2CCOC2)CCOC1	306380302	345245963	/nfs/dbraw/zinc/24/59/63/345245963.db2.gz	UFNVYCDYGHGIBE-RKDXNWHRSA-N	0	0	167.208	0.953	10	30		ACEERN
C=C[C@H](C)Nc1ncnc(N)n1	306380247	345245987	/nfs/dbraw/zinc/24/59/87/345245987.db2.gz	STXPBRJEMVRHFU-YFKPBYRVSA-N	0	0	165.200	0.440	10	30		ACEERN
C#CCNC(=O)C#CBr	306380355	345246165	/nfs/dbraw/zinc/24/61/65/345246165.db2.gz	JFWFGNATGZLKAA-UHFFFAOYSA-N	0	0	186.008	0.092	10	30		ACEERN
N#C[C@@]1([C@@H]2CCOC2)CCOC1	306380299	345246195	/nfs/dbraw/zinc/24/61/95/345246195.db2.gz	UFNVYCDYGHGIBE-BDAKNGLRSA-N	0	0	167.208	0.953	10	30		ACEERN
C=C[C@@H](C)Nc1ncnc(N)n1	306380245	345246206	/nfs/dbraw/zinc/24/62/06/345246206.db2.gz	STXPBRJEMVRHFU-RXMQYKEDSA-N	0	0	165.200	0.440	10	30		ACEERN
N#C[C@@]1([C@H]2CCOC2)CCOC1	306380301	345246250	/nfs/dbraw/zinc/24/62/50/345246250.db2.gz	UFNVYCDYGHGIBE-IUCAKERBSA-N	0	0	167.208	0.953	10	30		ACEERN
C[C@H](CO)CNc1ccncc1C#N	306380605	345246684	/nfs/dbraw/zinc/24/66/84/345246684.db2.gz	RBCBBVXHUBSMKT-QMMMGPOBSA-N	0	0	191.234	0.994	10	30		ACEERN
C[C@@H](CO)CNc1ccncc1C#N	306380604	345246694	/nfs/dbraw/zinc/24/66/94/345246694.db2.gz	RBCBBVXHUBSMKT-MRVPVSSYSA-N	0	0	191.234	0.994	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@H]1C	306381958	345247250	/nfs/dbraw/zinc/24/72/50/345247250.db2.gz	YIFZJNMCVHUGJA-SFYZADRCSA-N	0	0	151.209	0.782	10	30		ACEERN
N#Cc1nccc(OC2COC2)n1	306381572	345247360	/nfs/dbraw/zinc/24/73/60/345247360.db2.gz	LOPVKDZXDKDHMF-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@@H]1C	306381967	345247402	/nfs/dbraw/zinc/24/74/02/345247402.db2.gz	YIFZJNMCVHUGJA-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
CC#CC(=O)NC[C@H]1C[C@H]1C	306381939	345247442	/nfs/dbraw/zinc/24/74/42/345247442.db2.gz	YIFZJNMCVHUGJA-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
CC#CC(=O)NC[C@H]1C[C@@H]1C	306381949	345247450	/nfs/dbraw/zinc/24/74/50/345247450.db2.gz	YIFZJNMCVHUGJA-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
CO[C@]1(C=O)C[C@H](C)O[C@H]1C	306382079	345247861	/nfs/dbraw/zinc/24/78/61/345247861.db2.gz	WYTNPYSKSNMJOO-FXQIFTODSA-N	0	0	158.197	0.768	10	30		ACEERN
C#CCCNC(=O)Nc1cnns1	306382506	345247887	/nfs/dbraw/zinc/24/78/87/345247887.db2.gz	ZRTDFFPLLGOKGP-UHFFFAOYSA-N	0	0	196.235	0.683	10	30		ACEERN
C#CCNC(=O)C[C@@H]1C[C@H]1C	306382265	345247892	/nfs/dbraw/zinc/24/78/92/345247892.db2.gz	AQRJOJAIPQUMMZ-SFYZADRCSA-N	0	0	151.209	0.782	10	30		ACEERN
CO[C@]1(C=O)C[C@@H](C)O[C@@H]1C	306382080	345247929	/nfs/dbraw/zinc/24/79/29/345247929.db2.gz	WYTNPYSKSNMJOO-PRJMDXOYSA-N	0	0	158.197	0.768	10	30		ACEERN
C#CCNC(=O)C[C@@H]1C[C@@H]1C	306382266	345247941	/nfs/dbraw/zinc/24/79/41/345247941.db2.gz	AQRJOJAIPQUMMZ-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCNC(=O)C[C@H]1C[C@H]1C	306382263	345247943	/nfs/dbraw/zinc/24/79/43/345247943.db2.gz	AQRJOJAIPQUMMZ-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCNC(=O)C[C@H]1C[C@@H]1C	306382264	345247944	/nfs/dbraw/zinc/24/79/44/345247944.db2.gz	AQRJOJAIPQUMMZ-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
CO[C@]1(C=O)C[C@H](C)O[C@@H]1C	306382081	345248017	/nfs/dbraw/zinc/24/80/17/345248017.db2.gz	WYTNPYSKSNMJOO-RNJXMRFFSA-N	0	0	158.197	0.768	10	30		ACEERN
CO[C@]1(C=O)C[C@@H](C)O[C@H]1C	306382078	345248078	/nfs/dbraw/zinc/24/80/78/345248078.db2.gz	WYTNPYSKSNMJOO-CSMHCCOUSA-N	0	0	158.197	0.768	10	30		ACEERN
O=C[C@H](O)c1ccc2c(c1)OCC2	306382775	345248494	/nfs/dbraw/zinc/24/84/94/345248494.db2.gz	UNRWGNAMEPKMNP-VIFPVBQESA-N	0	0	178.187	0.854	10	30		ACEERN
O=C[C@H]1CC[C@@H](c2csnn2)O1	306383874	345248888	/nfs/dbraw/zinc/24/88/88/345248888.db2.gz	QMHBJISKGGUAKX-VDTYLAMSSA-N	0	0	184.220	0.957	10	30		ACEERN
CN[C@H](C#N)c1cn(C)cn1	306383355	345248898	/nfs/dbraw/zinc/24/88/98/345248898.db2.gz	CBMPOGIPDBTUMX-ZCFIWIBFSA-N	0	0	150.185	0.204	10	30		ACEERN
CN[C@@H](C#N)c1cn(C)cn1	306383354	345248933	/nfs/dbraw/zinc/24/89/33/345248933.db2.gz	CBMPOGIPDBTUMX-LURJTMIESA-N	0	0	150.185	0.204	10	30		ACEERN
O=C[C@H]1CC[C@H](c2csnn2)O1	306383862	345248958	/nfs/dbraw/zinc/24/89/58/345248958.db2.gz	QMHBJISKGGUAKX-IYSWYEEDSA-N	0	0	184.220	0.957	10	30		ACEERN
O=C[C@@H]1CC[C@@H](c2csnn2)O1	306383843	345249012	/nfs/dbraw/zinc/24/90/12/345249012.db2.gz	QMHBJISKGGUAKX-FSPLSTOPSA-N	0	0	184.220	0.957	10	30		ACEERN
O=C[C@@H]1CC[C@H](c2csnn2)O1	306383822	345249176	/nfs/dbraw/zinc/24/91/76/345249176.db2.gz	QMHBJISKGGUAKX-CAHLUQPWSA-N	0	0	184.220	0.957	10	30		ACEERN
N#Cc1ncn(COC2CCC2)n1	306383485	345249178	/nfs/dbraw/zinc/24/91/78/345249178.db2.gz	CEPMOPKGJAWNLM-UHFFFAOYSA-N	0	0	178.195	0.676	10	30		ACEERN
C#CCOC(=O)N[C@@H](C)C#N	306384781	345249430	/nfs/dbraw/zinc/24/94/30/345249430.db2.gz	DSRCJRPNCDXCAX-LURJTMIESA-N	0	0	152.153	0.258	10	30		ACEERN
C#CCOC(=O)N[C@H](C)C#N	306384782	345249630	/nfs/dbraw/zinc/24/96/30/345249630.db2.gz	DSRCJRPNCDXCAX-ZCFIWIBFSA-N	0	0	152.153	0.258	10	30		ACEERN
N#CCNc1nccn2cnnc12	306385220	345250108	/nfs/dbraw/zinc/25/01/08/345250108.db2.gz	RJBRAPUQKOVYSN-UHFFFAOYSA-N	0	0	174.167	0.060	10	30		ACEERN
C#CC(=O)NCc1ccc(C)nc1	306385627	345250142	/nfs/dbraw/zinc/25/01/42/345250142.db2.gz	BQOYZJMKJPDZEI-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CCN1CCN(CC)C(=O)[C@H]1C	306385266	345250229	/nfs/dbraw/zinc/25/02/29/345250229.db2.gz	BDUDUOUARYELRB-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
CC(=O)/C=C\N/C=C/C(C)=O	306384958	345250307	/nfs/dbraw/zinc/25/03/07/345250307.db2.gz	AWNLUHAZRVDDAR-CIIODKQPSA-N	0	0	153.181	0.781	10	30		ACEERN
C#CCN1CCN(CC)C(=O)[C@@H]1C	306385269	345250336	/nfs/dbraw/zinc/25/03/36/345250336.db2.gz	BDUDUOUARYELRB-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC(C)(C)O1	306387046	345251094	/nfs/dbraw/zinc/25/10/94/345251094.db2.gz	CLBDRBMRYZZLOK-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
Cc1ccn(CC[C@H]2CO2)n1	306386554	345251125	/nfs/dbraw/zinc/25/11/25/345251125.db2.gz	KHZVQWYVZZINFE-QMMMGPOBSA-N	0	0	152.197	0.980	10	30		ACEERN
Cc1ccn(CC[C@@H]2CO2)n1	306386553	345251247	/nfs/dbraw/zinc/25/12/47/345251247.db2.gz	KHZVQWYVZZINFE-MRVPVSSYSA-N	0	0	152.197	0.980	10	30		ACEERN
C#C[C@@H](C)N(C)c1ncc[nH]c1=O	306386653	345251421	/nfs/dbraw/zinc/25/14/21/345251421.db2.gz	SRRXZLMNWPVUIZ-SSDOTTSWSA-N	0	0	177.207	0.640	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC(C)(C)O1	306387043	345251482	/nfs/dbraw/zinc/25/14/82/345251482.db2.gz	CLBDRBMRYZZLOK-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@H](C)N(C)c1ncc[nH]c1=O	306386654	345251506	/nfs/dbraw/zinc/25/15/06/345251506.db2.gz	SRRXZLMNWPVUIZ-ZETCQYMHSA-N	0	0	177.207	0.640	10	30		ACEERN
CC[C@@H](O)Cn1cc(C#N)cn1	306386787	345251520	/nfs/dbraw/zinc/25/15/20/345251520.db2.gz	CFFKVHSGUZQKEM-MRVPVSSYSA-N	0	0	165.196	0.526	10	30		ACEERN
CCn1cnc([C@H](O)C=O)c1	306388037	345251671	/nfs/dbraw/zinc/25/16/71/345251671.db2.gz	RGOWWPSLCZDRFC-SSDOTTSWSA-N	0	0	154.169	0.135	10	30		ACEERN
C=C(C)CN[C@H]1CCOC1=O	306388255	345251712	/nfs/dbraw/zinc/25/17/12/345251712.db2.gz	VHGSWZAMZIMXQJ-ZETCQYMHSA-N	0	0	155.197	0.468	10	30		ACEERN
CCn1cnc([C@@H](O)C=O)c1	306388038	345251721	/nfs/dbraw/zinc/25/17/21/345251721.db2.gz	RGOWWPSLCZDRFC-ZETCQYMHSA-N	0	0	154.169	0.135	10	30		ACEERN
C#CC(=O)NCC=C(C)C	306387828	345251739	/nfs/dbraw/zinc/25/17/39/345251739.db2.gz	PPEKHKLEBPIVLC-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C[C@@H](C#N)CNc1cn[nH]c1	306388563	345252393	/nfs/dbraw/zinc/25/23/93/345252393.db2.gz	VRBNGZACPJGPFR-LURJTMIESA-N	0	0	150.185	0.981	10	30		ACEERN
C[C@H](C#N)CNc1cn[nH]c1	306388564	345252448	/nfs/dbraw/zinc/25/24/48/345252448.db2.gz	VRBNGZACPJGPFR-ZCFIWIBFSA-N	0	0	150.185	0.981	10	30		ACEERN
C[C@@H](CO)N(C)c1cc(C#N)ncn1	306388587	345252541	/nfs/dbraw/zinc/25/25/41/345252541.db2.gz	UFAVHTPMBZCPEA-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
C#CCNC(=O)/C=C/CC	306388793	345252604	/nfs/dbraw/zinc/25/26/04/345252604.db2.gz	VTIKMEUXKOCYTE-AATRIKPKSA-N	0	0	137.182	0.702	10	30		ACEERN
CC#CC(=O)NC[C@H]1[C@@H]2COC[C@H]12	306388609	345252750	/nfs/dbraw/zinc/25/27/50/345252750.db2.gz	UJSSNVBWWIQMOZ-PSVAKVPMSA-N	0	0	179.219	0.018	10	30		ACEERN
C#CCONC(=S)NC(C)C	306388877	345252777	/nfs/dbraw/zinc/25/27/77/345252777.db2.gz	WDUYLOGQUZZNGR-UHFFFAOYSA-N	0	0	172.253	0.424	10	30		ACEERN
CC#CC(=O)Nc1ccncc1O	306389149	345253005	/nfs/dbraw/zinc/25/30/05/345253005.db2.gz	WMDJIOWUBWSADJ-UHFFFAOYSA-N	0	0	176.175	0.749	10	30		ACEERN
N#Cc1c(N)nsc1N1CCC1	306389582	345253204	/nfs/dbraw/zinc/25/32/04/345253204.db2.gz	YVUOFAZRRZTMBT-UHFFFAOYSA-N	0	0	180.236	0.807	10	30		ACEERN
C#CCn1ncc([N+](=O)[O-])c1N	306390562	345253624	/nfs/dbraw/zinc/25/36/24/345253624.db2.gz	YQAFUAOJFZOQDL-UHFFFAOYSA-N	0	0	166.140	0.007	10	30		ACEERN
N#C[C@@]1(c2cnccn2)CCOC1	306391107	345254227	/nfs/dbraw/zinc/25/42/27/345254227.db2.gz	YSMVOBJRQOSSIB-VIFPVBQESA-N	0	0	175.191	0.658	10	30		ACEERN
N#C[C@]1(c2cnccn2)CCOC1	306391106	345254371	/nfs/dbraw/zinc/25/43/71/345254371.db2.gz	YSMVOBJRQOSSIB-SECBINFHSA-N	0	0	175.191	0.658	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cocn1	306391653	345254671	/nfs/dbraw/zinc/25/46/71/345254671.db2.gz	DGUCZDIRDPVZGF-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cocn1	306391648	345254870	/nfs/dbraw/zinc/25/48/70/345254870.db2.gz	DGUCZDIRDPVZGF-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
C#CC(=O)NC(C)(C)COC	306391810	345254952	/nfs/dbraw/zinc/25/49/52/345254952.db2.gz	DMFYOEGJPNSHCU-UHFFFAOYSA-N	0	0	155.197	0.161	10	30		ACEERN
NC(=S)N/N=C1/CCn2cccc21	306392175	345255272	/nfs/dbraw/zinc/25/52/72/345255272.db2.gz	BDUXUIHCQBAMNT-POHAHGRESA-N	0	0	194.263	0.429	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCCO1	306393249	345255677	/nfs/dbraw/zinc/25/56/77/345255677.db2.gz	DOUFIKMZCASYRM-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCCO1	306393248	345255692	/nfs/dbraw/zinc/25/56/92/345255692.db2.gz	DOUFIKMZCASYRM-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CC(=O)NC[C@@]1(C)CCOC1	306393502	345255698	/nfs/dbraw/zinc/25/56/98/345255698.db2.gz	CRRYMRULBMOWIA-SECBINFHSA-N	0	0	167.208	0.162	10	30		ACEERN
C[C@@H](O)CCNc1ncncc1C#N	306393391	345255703	/nfs/dbraw/zinc/25/57/03/345255703.db2.gz	DVHQCRCGADDWBQ-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCC=CO1	306393235	345255803	/nfs/dbraw/zinc/25/58/03/345255803.db2.gz	DNLUZSYZWLZNJJ-QMMMGPOBSA-N	0	0	165.192	0.429	10	30		ACEERN
C#CCNC(=O)[C@H]1CCC=CO1	306393234	345255818	/nfs/dbraw/zinc/25/58/18/345255818.db2.gz	DNLUZSYZWLZNJJ-MRVPVSSYSA-N	0	0	165.192	0.429	10	30		ACEERN
C#CC(=O)NC[C@]1(C)CCOC1	306393503	345255865	/nfs/dbraw/zinc/25/58/65/345255865.db2.gz	CRRYMRULBMOWIA-VIFPVBQESA-N	0	0	167.208	0.162	10	30		ACEERN
CC[C@@H]([NH3+])C#Cc1cc[nH]n1	306393577	345255892	/nfs/dbraw/zinc/25/58/92/345255892.db2.gz	KSWXWPRWFPVUCC-SSDOTTSWSA-N	0	0	149.197	0.499	10	30		ACEERN
CC[C@H]([NH3+])C#Cc1cc[nH]n1	306393579	345255933	/nfs/dbraw/zinc/25/59/33/345255933.db2.gz	KSWXWPRWFPVUCC-ZETCQYMHSA-N	0	0	149.197	0.499	10	30		ACEERN
C[N@@H+]1C[C@@H]2CCN(CCC#N)[C@@H]2C1	306393915	345256239	/nfs/dbraw/zinc/25/62/39/345256239.db2.gz	HSJMKDVQLVEMTE-VHSXEESVSA-N	0	0	179.267	0.536	10	30		ACEERN
C[N@H+]1C[C@@H]2[C@H](CCN2CCC#N)C1	306393911	345256276	/nfs/dbraw/zinc/25/62/76/345256276.db2.gz	HSJMKDVQLVEMTE-NXEZZACHSA-N	0	0	179.267	0.536	10	30		ACEERN
C#CCON=c1[nH]cc(N)cc1C	306394020	345256565	/nfs/dbraw/zinc/25/65/65/345256565.db2.gz	FETMIEGIEQMFDH-UHFFFAOYSA-N	0	0	177.207	0.949	10	30		ACEERN
C[N@@H+]1C[C@H]2CCN(CCC#N)[C@H]2C1	306393917	345256586	/nfs/dbraw/zinc/25/65/86/345256586.db2.gz	HSJMKDVQLVEMTE-ZJUUUORDSA-N	0	0	179.267	0.536	10	30		ACEERN
C[N@@H+]1C[C@@H]2CCN(CCC#N)[C@H]2C1	306393913	345256638	/nfs/dbraw/zinc/25/66/38/345256638.db2.gz	HSJMKDVQLVEMTE-UWVGGRQHSA-N	0	0	179.267	0.536	10	30		ACEERN
C[C@H](C#N)NC(=O)c1nccs1	306396082	345258178	/nfs/dbraw/zinc/25/81/78/345258178.db2.gz	GKKJWZHQGLIWKN-RXMQYKEDSA-N	0	0	181.220	0.785	10	30		ACEERN
C#CCNC(=S)N1CCC[C@@H]2C[C@@H]21	306396252	345258255	/nfs/dbraw/zinc/25/82/55/345258255.db2.gz	HINHRCRNTFZXGB-BDAKNGLRSA-N	0	0	194.303	0.978	10	30		ACEERN
C#CCNC(=S)N1CCC[C@H]2C[C@H]21	306396254	345258276	/nfs/dbraw/zinc/25/82/76/345258276.db2.gz	HINHRCRNTFZXGB-DTWKUNHWSA-N	0	0	194.303	0.978	10	30		ACEERN
O=C(C#Cc1ccccc1)N1CC1	306396046	345258347	/nfs/dbraw/zinc/25/83/47/345258347.db2.gz	GHVBGYVREMHCNR-UHFFFAOYSA-N	0	0	171.199	0.880	10	30		ACEERN
CC(C)=CC(=O)N[C@H](C)C#N	306396028	345258356	/nfs/dbraw/zinc/25/83/56/345258356.db2.gz	JOKSNMVQUOHXIK-SSDOTTSWSA-N	0	0	152.197	0.981	10	30		ACEERN
C#CC(=O)NC1(C(F)F)CC1	306396953	345258573	/nfs/dbraw/zinc/25/85/73/345258573.db2.gz	IHHOMEBYMNIPOG-UHFFFAOYSA-N	0	0	159.135	0.534	10	30		ACEERN
CC(=O)/C=C/c1cnn(C)n1	306397280	345258616	/nfs/dbraw/zinc/25/86/16/345258616.db2.gz	VIHDZMJNIQWADB-ONEGZZNKSA-N	0	0	151.169	0.417	10	30		ACEERN
CCCN1CCO[C@@H](C=O)C1	306397933	345259261	/nfs/dbraw/zinc/25/92/61/345259261.db2.gz	JVFMLOGBRAVLPO-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
C#Cc1cc(C)nc(=O)[nH]1	306399524	345260100	/nfs/dbraw/zinc/26/01/00/345260100.db2.gz	NGWDBCNDMQIOLS-UHFFFAOYSA-N	0	0	134.138	0.472	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H](C#N)C1	306399632	345261051	/nfs/dbraw/zinc/26/10/51/345261051.db2.gz	MUGLIDYTGHHTDJ-HTQZYQBOSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]1SC	306399875	345260708	/nfs/dbraw/zinc/26/07/08/345260708.db2.gz	NTJHXDXTBJBABF-RNFRBKRXSA-N	0	0	169.249	0.630	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H]1SC	306399874	345260756	/nfs/dbraw/zinc/26/07/56/345260756.db2.gz	NTJHXDXTBJBABF-NKWVEPMBSA-N	0	0	169.249	0.630	10	30		ACEERN
N/C(CSC1=NCCS1)=N\O	306399724	345260829	/nfs/dbraw/zinc/26/08/29/345260829.db2.gz	MEHRIGCDXLOEAV-UHFFFAOYSA-N	0	0	191.281	0.569	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H]1SC	306399873	345260881	/nfs/dbraw/zinc/26/08/81/345260881.db2.gz	NTJHXDXTBJBABF-BQBZGAKWSA-N	0	0	169.249	0.630	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](C#N)C1	306399635	345260934	/nfs/dbraw/zinc/26/09/34/345260934.db2.gz	MUGLIDYTGHHTDJ-YUMQZZPRSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]1SC	306399876	345260954	/nfs/dbraw/zinc/26/09/54/345260954.db2.gz	NTJHXDXTBJBABF-RQJHMYQMSA-N	0	0	169.249	0.630	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H](C#N)C1	306399634	345260966	/nfs/dbraw/zinc/26/09/66/345260966.db2.gz	MUGLIDYTGHHTDJ-SFYZADRCSA-N	0	0	162.192	0.428	10	30		ACEERN
N#CCCNC(=O)Nc1nncs1	306400874	345261480	/nfs/dbraw/zinc/26/14/80/345261480.db2.gz	NYBXNKNHRSCZGH-UHFFFAOYSA-N	0	0	197.223	0.573	10	30		ACEERN
NN=C1CCC(O)CC1	306400310	345261612	/nfs/dbraw/zinc/26/16/12/345261612.db2.gz	NCLGRIBOHYTTSR-UHFFFAOYSA-N	0	0	128.175	0.236	10	30		ACEERN
C#CC(=O)Nc1c[nH]c(=O)c(C)c1	306401209	345261874	/nfs/dbraw/zinc/26/18/74/345261874.db2.gz	BNFIAGKKJTYCSV-UHFFFAOYSA-N	0	0	176.175	0.667	10	30		ACEERN
C=C(CC)CN1CCNC1=O	306402204	345262586	/nfs/dbraw/zinc/26/25/86/345262586.db2.gz	PVQVEBVQPJYFMS-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
CC1(C)OCC[C@]1(O)CC=O	306402196	345262714	/nfs/dbraw/zinc/26/27/14/345262714.db2.gz	RBHLHJLVVZDUKW-MRVPVSSYSA-N	0	0	158.197	0.505	10	30		ACEERN
CC1(C)OCC[C@@]1(O)CC=O	306402198	345262768	/nfs/dbraw/zinc/26/27/68/345262768.db2.gz	RBHLHJLVVZDUKW-QMMMGPOBSA-N	0	0	158.197	0.505	10	30		ACEERN
C#CCCNC(=S)NCC	306402247	345262846	/nfs/dbraw/zinc/26/28/46/345262846.db2.gz	QLAHIIXOHBHZDT-UHFFFAOYSA-N	0	0	156.254	0.494	10	30		ACEERN
NN=C1CCN(C(=O)C2CC2)CC1	306403454	345263218	/nfs/dbraw/zinc/26/32/18/345263218.db2.gz	SFKPRZHXGQSUOU-UHFFFAOYSA-N	0	0	181.239	0.334	10	30		ACEERN
C#CCNC(=O)Nc1cn[nH]c1	306403284	345263288	/nfs/dbraw/zinc/26/32/88/345263288.db2.gz	RPEUZDYDGXBNQV-UHFFFAOYSA-N	0	0	164.168	0.164	10	30		ACEERN
C#CCNC(=O)Nc1cc(C)no1	306402926	345263392	/nfs/dbraw/zinc/26/33/92/345263392.db2.gz	SAEWANIUGWHFRE-UHFFFAOYSA-N	0	0	179.179	0.738	10	30		ACEERN
C=CCNC(=O)Nc1ncc[nH]1	306402856	345263464	/nfs/dbraw/zinc/26/34/64/345263464.db2.gz	QTKJNKXTXJRUSQ-UHFFFAOYSA-N	0	0	166.184	0.717	10	30		ACEERN
C=C=CC(=O)c1cn[nH]c1	306404126	345263870	/nfs/dbraw/zinc/26/38/70/345263870.db2.gz	UZVHFYHMLDAHLX-UHFFFAOYSA-N	0	0	134.138	0.616	10	30		ACEERN
Oc1c[nH]c(NO[C@@H]2CCOC2)c1	306403789	345263934	/nfs/dbraw/zinc/26/39/34/345263934.db2.gz	SMKBSQFTWQXFCD-SSDOTTSWSA-N	0	0	184.195	0.151	10	30		ACEERN
C#CCN[C@@H](C)c1ncon1	306403911	345263945	/nfs/dbraw/zinc/26/39/45/345263945.db2.gz	UARJGALSWQICGE-LURJTMIESA-N	0	0	151.169	0.353	10	30		ACEERN
CNC(=[NH2+])Nc1cc(C)on1	306404066	345263961	/nfs/dbraw/zinc/26/39/61/345263961.db2.gz	SUSMYUJHBGYRQX-UHFFFAOYSA-N	0	0	154.173	0.339	10	30		ACEERN
C#CCN[C@H](C)c1ncon1	306403912	345264016	/nfs/dbraw/zinc/26/40/16/345264016.db2.gz	UARJGALSWQICGE-ZCFIWIBFSA-N	0	0	151.169	0.353	10	30		ACEERN
Oc1c[nH]c(NO[C@H]2CCOC2)c1	306403798	345264038	/nfs/dbraw/zinc/26/40/38/345264038.db2.gz	SMKBSQFTWQXFCD-ZETCQYMHSA-N	0	0	184.195	0.151	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]1c1ccncc1	306404882	345264311	/nfs/dbraw/zinc/26/43/11/345264311.db2.gz	UOMRIVKRRPQPKE-JGVFFNPUSA-N	0	0	178.191	0.691	10	30		ACEERN
O=C(NO)[C@H]1C[C@H]1c1ccncc1	306404894	345264385	/nfs/dbraw/zinc/26/43/85/345264385.db2.gz	UOMRIVKRRPQPKE-YUMQZZPRSA-N	0	0	178.191	0.691	10	30		ACEERN
N/N=C/c1ccc(O)c(F)c1	306404707	345264388	/nfs/dbraw/zinc/26/43/88/345264388.db2.gz	VDIRIMHAZAMXIS-ONNFQVAWSA-N	0	0	154.144	0.824	10	30		ACEERN
CC1(F)CN(CCC#N)C1	306404789	345264394	/nfs/dbraw/zinc/26/43/94/345264394.db2.gz	VROVJMUIPUCQSP-UHFFFAOYSA-N	0	0	142.177	0.944	10	30		ACEERN
O=C(NO)[C@H]1C[C@@H]1c1ccncc1	306404888	345264415	/nfs/dbraw/zinc/26/44/15/345264415.db2.gz	UOMRIVKRRPQPKE-SFYZADRCSA-N	0	0	178.191	0.691	10	30		ACEERN
C#CC(=O)NCC1CCC1	306404460	345264497	/nfs/dbraw/zinc/26/44/97/345264497.db2.gz	UFNBXEUKJFOSJO-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C[C@@H](O)CCNc1ccc(C#N)nn1	306405216	345264947	/nfs/dbraw/zinc/26/49/47/345264947.db2.gz	WKMHMDIYZUBROJ-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
Cn1cnc(C(=O)C2=COCC2)c1	306405091	345265163	/nfs/dbraw/zinc/26/51/63/345265163.db2.gz	VADJZMURBQWUDV-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
N#CCn1nc2c(cc1=O)CCC2	306405296	345265197	/nfs/dbraw/zinc/26/51/97/345265197.db2.gz	WSLMWLHMHVTYEP-UHFFFAOYSA-N	0	0	175.191	0.256	10	30		ACEERN
CO[C@H]1C[C@](N)(C#N)C12CCC2	306406225	345265529	/nfs/dbraw/zinc/26/55/29/345265529.db2.gz	WWBZRKFACFTVFJ-CBAPKCEASA-N	0	0	166.224	0.796	10	30		ACEERN
Nc1ccc(F)c(C(=O)NO)c1	306406341	345265610	/nfs/dbraw/zinc/26/56/10/345265610.db2.gz	GKXWYUPBRFZUBP-UHFFFAOYSA-N	0	0	170.143	0.527	10	30		ACEERN
C#CC(=O)NC1(C#N)CCCC1	306406061	345265678	/nfs/dbraw/zinc/26/56/78/345265678.db2.gz	XEKMLOOLRIJMHF-UHFFFAOYSA-N	0	0	162.192	0.572	10	30		ACEERN
CC(O)=C1N=CC=CC1=O	306405594	345265741	/nfs/dbraw/zinc/26/57/41/345265741.db2.gz	JTIZVVKBKCLWPZ-ALCCZGGFSA-N	0	0	137.138	0.986	10	30		ACEERN
C#C[C@@H](O)[C@@H](C)OCC	306407484	345267242	/nfs/dbraw/zinc/26/72/42/345267242.db2.gz	FXXBSOPVDOCZRN-RNFRBKRXSA-N	0	0	128.171	0.406	10	30		ACEERN
CO[C@@H]1C[C@@](N)(C#N)C12CCC2	306406228	345265814	/nfs/dbraw/zinc/26/58/14/345265814.db2.gz	WWBZRKFACFTVFJ-VXNVDRBHSA-N	0	0	166.224	0.796	10	30		ACEERN
CO[C@@H]1C[C@](N)(C#N)C12CCC2	306406224	345265839	/nfs/dbraw/zinc/26/58/39/345265839.db2.gz	WWBZRKFACFTVFJ-APPZFPTMSA-N	0	0	166.224	0.796	10	30		ACEERN
CO[C@H]1C[C@@](N)(C#N)C12CCC2	306406226	345265874	/nfs/dbraw/zinc/26/58/74/345265874.db2.gz	WWBZRKFACFTVFJ-IONNQARKSA-N	0	0	166.224	0.796	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@H](O)C1	306406728	345266202	/nfs/dbraw/zinc/26/62/02/345266202.db2.gz	IGMCJUAAIYHSSD-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@@H](O)C1	306406730	345266289	/nfs/dbraw/zinc/26/62/89/345266289.db2.gz	IGMCJUAAIYHSSD-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@H](O)C1	306406732	345266395	/nfs/dbraw/zinc/26/63/95/345266395.db2.gz	IGMCJUAAIYHSSD-IUCAKERBSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCON=c1[nH]cccc1C#N	306406516	345266486	/nfs/dbraw/zinc/26/64/86/345266486.db2.gz	CXAOUHBXLIBESY-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H](O)C1	306406734	345266571	/nfs/dbraw/zinc/26/65/71/345266571.db2.gz	IGMCJUAAIYHSSD-RKDXNWHRSA-N	0	0	181.235	0.429	10	30		ACEERN
C#C[C@@H](O)[C@H](C)OCC	306407483	345267316	/nfs/dbraw/zinc/26/73/16/345267316.db2.gz	FXXBSOPVDOCZRN-NKWVEPMBSA-N	0	0	128.171	0.406	10	30		ACEERN
N/N=C/c1cccc(F)c1O	306407800	345267748	/nfs/dbraw/zinc/26/77/48/345267748.db2.gz	ZOTUMSCZXISWPA-ONNFQVAWSA-N	0	0	154.144	0.824	10	30		ACEERN
C=C(C)[C@@H]([NH3+])c1cnn(C)n1	306407856	345267755	/nfs/dbraw/zinc/26/77/55/345267755.db2.gz	ZVWYKQZFPXKHHZ-SSDOTTSWSA-N	0	0	152.201	0.391	10	30		ACEERN
C=C(C)[C@H]([NH3+])c1cnn(C)n1	306407863	345267847	/nfs/dbraw/zinc/26/78/47/345267847.db2.gz	ZVWYKQZFPXKHHZ-ZETCQYMHSA-N	0	0	152.201	0.391	10	30		ACEERN
Cc1n[nH]cc1NC(=O)CC#N	306408845	345268289	/nfs/dbraw/zinc/26/82/89/345268289.db2.gz	ZWVIJBBISYKODX-UHFFFAOYSA-N	0	0	164.168	0.570	10	30		ACEERN
N#Cc1nccnc1N1CCSC1	306408857	345268443	/nfs/dbraw/zinc/26/84/43/345268443.db2.gz	HZCYTBPMZZVWAL-UHFFFAOYSA-N	0	0	192.247	0.859	10	30		ACEERN
CC#CCCC1(O)COCCOC1	306409178	345268891	/nfs/dbraw/zinc/26/88/91/345268891.db2.gz	OLZRKZDKPOHPCF-UHFFFAOYSA-N	0	0	184.235	0.568	10	30		ACEERN
N#CCNc1ncc([N+](=O)[O-])s1	306409602	345269107	/nfs/dbraw/zinc/26/91/07/345269107.db2.gz	YRQYNHGLIPRPIO-UHFFFAOYSA-N	0	0	184.180	0.987	10	30		ACEERN
CC#CCNC(=O)c1occc1N	306410428	345269836	/nfs/dbraw/zinc/26/98/36/345269836.db2.gz	LGCYQMKKSIVODE-UHFFFAOYSA-N	0	0	178.191	0.615	10	30		ACEERN
C[C@@H](C=O)Cc1cn(C)nn1	306410173	345269874	/nfs/dbraw/zinc/26/98/74/345269874.db2.gz	JJQRKDDRYAZWGO-ZCFIWIBFSA-N	0	0	153.185	0.193	10	30		ACEERN
C[C@H](C=O)Cc1cn(C)nn1	306410172	345269893	/nfs/dbraw/zinc/26/98/93/345269893.db2.gz	JJQRKDDRYAZWGO-LURJTMIESA-N	0	0	153.185	0.193	10	30		ACEERN
N#Cc1cc(N)cnc1NCCF	306412122	345270759	/nfs/dbraw/zinc/27/07/59/345270759.db2.gz	PPEXNPVIRNDUCW-UHFFFAOYSA-N	0	0	180.186	0.917	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@H]1C[C@@H]1C	306411666	345271012	/nfs/dbraw/zinc/27/10/12/345271012.db2.gz	KWRPXVLNDUHYQM-FXQIFTODSA-N	0	0	166.224	0.716	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H]1C[C@@H]1C	306411664	345271017	/nfs/dbraw/zinc/27/10/17/345271017.db2.gz	KWRPXVLNDUHYQM-BIIVOSGPSA-N	0	0	166.224	0.716	10	30		ACEERN
C#CCCNc1ccnc(C#N)n1	306411951	345271142	/nfs/dbraw/zinc/27/11/42/345271142.db2.gz	PTKLHSXKEGDAQZ-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@H]1C[C@H]1C	306411667	345271175	/nfs/dbraw/zinc/27/11/75/345271175.db2.gz	KWRPXVLNDUHYQM-GJMOJQLCSA-N	0	0	166.224	0.716	10	30		ACEERN
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C#Cc1[nH]c(=O)ncc1F	306429566	345287640	/nfs/dbraw/zinc/28/76/40/345287640.db2.gz	PGOCVHFZQABPGV-UHFFFAOYSA-N	0	0	138.101	0.303	10	30		ACEERN
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C#CC(=O)N1CCc2ncccc21	306440964	345301351	/nfs/dbraw/zinc/30/13/51/345301351.db2.gz	RPJWJXLLWIZAQQ-UHFFFAOYSA-N	0	0	172.187	0.604	10	30		ACEERN
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CC#CC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21	306447547	345307281	/nfs/dbraw/zinc/30/72/81/345307281.db2.gz	FHMKVNNRLQLPJH-HRDYMLBCSA-N	0	0	163.220	0.924	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC[C@H]2C[C@H]21	306447546	345307406	/nfs/dbraw/zinc/30/74/06/345307406.db2.gz	FHMKVNNRLQLPJH-DJLDLDEBSA-N	0	0	163.220	0.924	10	30		ACEERN
CC#CCOC(=O)[C@H]1CCOC1	306447676	345307420	/nfs/dbraw/zinc/30/74/20/345307420.db2.gz	GADZAMLDGXXKNU-QMMMGPOBSA-N	0	0	168.192	0.589	10	30		ACEERN
C=CCOc1cnc(C#N)nc1	306447492	345307433	/nfs/dbraw/zinc/30/74/33/345307433.db2.gz	FDQCNGDBDLKDKS-UHFFFAOYSA-N	0	0	161.164	0.913	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCOC1	306447675	345307596	/nfs/dbraw/zinc/30/75/96/345307596.db2.gz	GADZAMLDGXXKNU-MRVPVSSYSA-N	0	0	168.192	0.589	10	30		ACEERN
C=CCN1CCCc2[nH]nnc21	306448135	345307911	/nfs/dbraw/zinc/30/79/11/345307911.db2.gz	HBMWMXLEXHBLFA-UHFFFAOYSA-N	0	0	164.212	0.743	10	30		ACEERN
C#CC(=O)Nc1c[nH]nc1C	306448174	345308125	/nfs/dbraw/zinc/30/81/25/345308125.db2.gz	WOIKCXNGZHIQGE-UHFFFAOYSA-N	0	0	149.153	0.290	10	30		ACEERN
CC#CC[NH2+]Cc1cnc(N)s1	306448951	345309255	/nfs/dbraw/zinc/30/92/55/345309255.db2.gz	KKNXXENLGIRIOF-UHFFFAOYSA-N	0	0	181.264	0.838	10	30		ACEERN
C=C[C@@H](CO)Nc1ncc(C)cn1	306449318	345309461	/nfs/dbraw/zinc/30/94/61/345309461.db2.gz	YAXSARJTIFHTBT-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
C#CC(C)(C)NC(=O)C1COC1	306449443	345309508	/nfs/dbraw/zinc/30/95/08/345309508.db2.gz	MPXXYGFDRGQFEK-UHFFFAOYSA-N	0	0	167.208	0.161	10	30		ACEERN
CS(=O)(=O)N[C@@H]1CC[C@@H](C#N)C1	306449935	345310196	/nfs/dbraw/zinc/31/01/96/345310196.db2.gz	YSBLWYRVFHZUQO-RNFRBKRXSA-N	0	0	188.252	0.228	10	30		ACEERN
CS(=O)(=O)N[C@H]1CC[C@@H](C#N)C1	306449936	345310198	/nfs/dbraw/zinc/31/01/98/345310198.db2.gz	YSBLWYRVFHZUQO-RQJHMYQMSA-N	0	0	188.252	0.228	10	30		ACEERN
CS(=O)(=O)N[C@H]1CC[C@H](C#N)C1	306449933	345310236	/nfs/dbraw/zinc/31/02/36/345310236.db2.gz	YSBLWYRVFHZUQO-BQBZGAKWSA-N	0	0	188.252	0.228	10	30		ACEERN
C#CCCNc1n[nH]cc1C#N	306450367	345310507	/nfs/dbraw/zinc/31/05/07/345310507.db2.gz	OTCFHKCEXFBXDD-UHFFFAOYSA-N	0	0	160.180	0.717	10	30		ACEERN
C=C(C)CC(=O)N1CCOCC1	306450111	345310612	/nfs/dbraw/zinc/31/06/12/345310612.db2.gz	OFQOPRMJYIACHQ-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
N#CCN1C(=O)C2=C(CCCC2)C1=O	306450244	345310761	/nfs/dbraw/zinc/31/07/61/345310761.db2.gz	BYHFJSLFWMPHPG-UHFFFAOYSA-N	0	0	190.202	0.749	10	30		ACEERN
C#CCCNC(=O)c1nonc1C	306450188	345310830	/nfs/dbraw/zinc/31/08/30/345310830.db2.gz	BSNZVWRCCFTXSZ-UHFFFAOYSA-N	0	0	179.179	0.131	10	30		ACEERN
C[NH2+]CC#Cc1cnc(OC)s1	306450899	345311011	/nfs/dbraw/zinc/31/10/11/345311011.db2.gz	RCGHOHLYPODUEY-UHFFFAOYSA-N	0	0	182.248	0.723	10	30		ACEERN
C#CCN1CC[NH+](CC=C)CC1	306452037	345312172	/nfs/dbraw/zinc/31/21/72/345312172.db2.gz	UNOQXTBLUPNTSI-UHFFFAOYSA-N	0	0	164.252	0.423	10	30		ACEERN
CC#CC(=O)NCc1cocn1	306452046	345312351	/nfs/dbraw/zinc/31/23/51/345312351.db2.gz	USEYQFDZUPNUIZ-UHFFFAOYSA-N	0	0	164.164	0.314	10	30		ACEERN
CN(C[C@H]1CO1)[C@@H]1CC[N@H+](C)C1	306452342	345312623	/nfs/dbraw/zinc/31/26/23/345312623.db2.gz	UYNXRKSXTMFNCI-BDAKNGLRSA-N	0	0	170.256	0.021	10	30		ACEERN
CN(C[C@H]1CO1)[C@H]1CC[N@H+](C)C1	306452343	345312656	/nfs/dbraw/zinc/31/26/56/345312656.db2.gz	UYNXRKSXTMFNCI-IUCAKERBSA-N	0	0	170.256	0.021	10	30		ACEERN
C[C@H](C#N)N1C[C@H]2C[C@@]2(CO)C1	306452724	345313048	/nfs/dbraw/zinc/31/30/48/345313048.db2.gz	WGXUTYPFWVDVCE-HLTSFMKQSA-N	0	0	166.224	0.213	10	30		ACEERN
Cn1ncc(CC(C)(C)C#N)n1	306453657	345313527	/nfs/dbraw/zinc/31/35/27/345313527.db2.gz	XXBPRKKTURLAJR-UHFFFAOYSA-N	0	0	164.212	0.907	10	30		ACEERN
C#CCN1CCCc2[nH]nnc21	306453660	345313580	/nfs/dbraw/zinc/31/35/80/345313580.db2.gz	XXFOYKIZHATBBU-UHFFFAOYSA-N	0	0	162.196	0.191	10	30		ACEERN
CC1CC(C(=O)NCC#N)C1	306453786	345314045	/nfs/dbraw/zinc/31/40/45/345314045.db2.gz	YSUHKBRLYPGFDA-UHFFFAOYSA-N	0	0	152.197	0.672	10	30		ACEERN
C=C(C)CN1CSC[C@@H]1C(N)=O	306454106	345314108	/nfs/dbraw/zinc/31/41/08/345314108.db2.gz	YGRJITURLNXDIW-SSDOTTSWSA-N	0	0	186.280	0.423	10	30		ACEERN
C=C(C)CN1CSC[C@H]1C(N)=O	306454108	345314147	/nfs/dbraw/zinc/31/41/47/345314147.db2.gz	YGRJITURLNXDIW-ZETCQYMHSA-N	0	0	186.280	0.423	10	30		ACEERN
C[C@@H]1CC[C@]1(N)C#N	306454394	345314491	/nfs/dbraw/zinc/31/44/91/345314491.db2.gz	PLKCBMONTSPECB-RITPCOANSA-N	0	0	110.160	0.637	10	30		ACEERN
C[C@@H]1CC[C@@]1(N)C#N	306454393	345314591	/nfs/dbraw/zinc/31/45/91/345314591.db2.gz	PLKCBMONTSPECB-PHDIDXHHSA-N	0	0	110.160	0.637	10	30		ACEERN
C[C@H]1CC[C@]1(N)C#N	306454395	345314670	/nfs/dbraw/zinc/31/46/70/345314670.db2.gz	PLKCBMONTSPECB-WDSKDSINSA-N	0	0	110.160	0.637	10	30		ACEERN
C/C=C(/C)C(=O)N[C@H](C)C#N	306456014	345315250	/nfs/dbraw/zinc/31/52/50/345315250.db2.gz	RHXLJOWRKCXJBI-FXXDRWHHSA-N	0	0	152.197	0.981	10	30		ACEERN
CCn1nc(C)c(/C(N)=N/O)c1C	306455467	345315413	/nfs/dbraw/zinc/31/54/13/345315413.db2.gz	OQGDBPRTKZQRJD-UHFFFAOYSA-N	0	0	182.227	0.614	10	30		ACEERN
Cc1cnn(C)c1[C@](C)(O)C=O	306456564	345315905	/nfs/dbraw/zinc/31/59/05/345315905.db2.gz	UEMVSVYMJQFVBL-MRVPVSSYSA-N	0	0	168.196	0.135	10	30		ACEERN
Cc1cnn(C)c1[C@@](C)(O)C=O	306456565	345316031	/nfs/dbraw/zinc/31/60/31/345316031.db2.gz	UEMVSVYMJQFVBL-QMMMGPOBSA-N	0	0	168.196	0.135	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1CC=O	306456682	345316450	/nfs/dbraw/zinc/31/64/50/345316450.db2.gz	TUPQVQIYWWNLMS-UHFFFAOYSA-N	0	0	176.175	0.227	10	30		ACEERN
Cc1cnc(C(C#N)C#N)nc1	306456985	345316493	/nfs/dbraw/zinc/31/64/93/345316493.db2.gz	XWKUNCMMHOKHHG-UHFFFAOYSA-N	0	0	158.164	0.916	10	30		ACEERN
CCO[C@@H](C#N)c1cnn(C)n1	306457497	345316955	/nfs/dbraw/zinc/31/69/55/345316955.db2.gz	BAEDVGHNLXTZLC-ZETCQYMHSA-N	0	0	166.184	0.416	10	30		ACEERN
CC1(C)CN(CC=O)CC[C@H]1O	306457148	345317017	/nfs/dbraw/zinc/31/70/17/345317017.db2.gz	YGYJVALIFLURFZ-MRVPVSSYSA-N	0	0	171.240	0.278	10	30		ACEERN
CC1(C)CN(CC=O)CC[C@@H]1O	306457149	345317107	/nfs/dbraw/zinc/31/71/07/345317107.db2.gz	YGYJVALIFLURFZ-QMMMGPOBSA-N	0	0	171.240	0.278	10	30		ACEERN
CCO[C@H](C#N)c1cnn(C)n1	306457496	345317135	/nfs/dbraw/zinc/31/71/35/345317135.db2.gz	BAEDVGHNLXTZLC-SSDOTTSWSA-N	0	0	166.184	0.416	10	30		ACEERN
C=C(Cl)CN1C(=O)N[C@H](C)C1=O	306457836	345317401	/nfs/dbraw/zinc/31/74/01/345317401.db2.gz	WOKRXOISRDMMEU-RXMQYKEDSA-N	0	0	188.614	0.679	10	30		ACEERN
C#CCNC(=O)c1n[nH]c(C)c1C	306458152	345317644	/nfs/dbraw/zinc/31/76/44/345317644.db2.gz	XXIVGHYSPRPCJW-UHFFFAOYSA-N	0	0	177.207	0.390	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)NCC	306458746	345318031	/nfs/dbraw/zinc/31/80/31/345318031.db2.gz	DDFAASZEVRJICT-ZETCQYMHSA-N	0	0	154.213	0.669	10	30		ACEERN
CCc1ccc(N)c(C(=O)NO)c1	306458333	345318077	/nfs/dbraw/zinc/31/80/77/345318077.db2.gz	YVEXBFBUANEMQI-UHFFFAOYSA-N	0	0	180.207	0.950	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)NCC	306458740	345318088	/nfs/dbraw/zinc/31/80/88/345318088.db2.gz	DDFAASZEVRJICT-SSDOTTSWSA-N	0	0	154.213	0.669	10	30		ACEERN
O=C[C@@H]1CCCN(Cc2ncc[nH]2)C1	306459211	345318749	/nfs/dbraw/zinc/31/87/49/345318749.db2.gz	DLRJYWYVWOFGHN-SECBINFHSA-N	0	0	193.250	0.821	10	30		ACEERN
CO[C@@H](C=O)c1c(C)nn(C)c1C	306459940	345319070	/nfs/dbraw/zinc/31/90/70/345319070.db2.gz	FDOGTWBMOUEROI-QMMMGPOBSA-N	0	0	182.223	0.923	10	30		ACEERN
C#CCCNC(=S)NC1CC1	306460025	345319164	/nfs/dbraw/zinc/31/91/64/345319164.db2.gz	HIDCOJIGNHAHJE-UHFFFAOYSA-N	0	0	168.265	0.636	10	30		ACEERN
CO[C@H](C=O)c1c(C)nn(C)c1C	306459939	345319320	/nfs/dbraw/zinc/31/93/20/345319320.db2.gz	FDOGTWBMOUEROI-MRVPVSSYSA-N	0	0	182.223	0.923	10	30		ACEERN
O=c1[nH]ncn1N=Cc1ccsc1	306460716	345319813	/nfs/dbraw/zinc/31/98/13/345319813.db2.gz	FEFQWLXLUBOUKF-YCRREMRBSA-N	0	0	194.219	0.515	10	30		ACEERN
NN=Cc1cc(C(F)(F)F)[nH]n1	306460847	345319878	/nfs/dbraw/zinc/31/98/78/345319878.db2.gz	FIANCAJXKZIPCT-WTDSWWLTSA-N	0	0	178.117	0.721	10	30		ACEERN
Cn1ccc(C[C@]2(C=O)CCOC2)n1	306460796	345319959	/nfs/dbraw/zinc/31/99/59/345319959.db2.gz	FTRKVMBZIBGBJA-JTQLQIEISA-N	0	0	194.234	0.568	10	30		ACEERN
Cn1ccc(C[C@@]2(C=O)CCOC2)n1	306460797	345319982	/nfs/dbraw/zinc/31/99/82/345319982.db2.gz	FTRKVMBZIBGBJA-SNVBAGLBSA-N	0	0	194.234	0.568	10	30		ACEERN
O=C(CC[C@@H]1CCOC1)NO	306460890	345320287	/nfs/dbraw/zinc/32/02/87/345320287.db2.gz	IERRKNUGGCOXPT-ZCFIWIBFSA-N	0	0	159.185	0.309	10	30		ACEERN
O=CC1(CO)CCC1	306461193	345320407	/nfs/dbraw/zinc/32/04/07/345320407.db2.gz	FXQHUQZCKVZYTF-UHFFFAOYSA-N	0	0	114.144	0.348	10	30		ACEERN
O=C(CC[C@H]1CCOC1)NO	306460889	345320427	/nfs/dbraw/zinc/32/04/27/345320427.db2.gz	IERRKNUGGCOXPT-LURJTMIESA-N	0	0	159.185	0.309	10	30		ACEERN
C#CC(=O)N(C)CC	306461015	345320475	/nfs/dbraw/zinc/32/04/75/345320475.db2.gz	CXLJCBGUPALLKZ-UHFFFAOYSA-N	0	0	111.144	0.098	10	30		ACEERN
C=C[C@H](C)NC(=O)NOC	306461557	345320811	/nfs/dbraw/zinc/32/08/11/345320811.db2.gz	FVGVBXUQVVGPSD-YFKPBYRVSA-N	0	0	144.174	0.422	10	30		ACEERN
C=C[C@@H](C)NC(=O)NOC	306461556	345320881	/nfs/dbraw/zinc/32/08/81/345320881.db2.gz	FVGVBXUQVVGPSD-RXMQYKEDSA-N	0	0	144.174	0.422	10	30		ACEERN
C#CCNC(=S)N[C@@H](C)CF	306461436	345320908	/nfs/dbraw/zinc/32/09/08/345320908.db2.gz	IVYMABAOYBZFLY-LURJTMIESA-N	0	0	174.244	0.442	10	30		ACEERN
CNC(=S)NN=C(C)c1cc[nH]n1	306461383	345321100	/nfs/dbraw/zinc/32/11/00/345321100.db2.gz	GGHZUPKEMCYXJD-YHYXMXQVSA-N	0	0	197.267	0.228	10	30		ACEERN
N#Cc1cnn(C[C@H]2CO2)c1	306462004	345321444	/nfs/dbraw/zinc/32/14/44/345321444.db2.gz	JWPHCTMHOOQXQO-ZETCQYMHSA-N	0	0	149.153	0.154	10	30		ACEERN
CC(C)[C@H](O)C(=O)N[C@H](C)C#N	306461879	345321538	/nfs/dbraw/zinc/32/15/38/345321538.db2.gz	FEQDVJSJPJKEGA-RQJHMYQMSA-N	0	0	170.212	0.032	10	30		ACEERN
N#CCN[C@H]1CCSC1=O	306462212	345322101	/nfs/dbraw/zinc/32/21/01/345322101.db2.gz	FLNRZTCHECMSIP-YFKPBYRVSA-N	0	0	156.210	0.132	10	30		ACEERN
N#CCN[C@@H]1CCSC1=O	306462209	345322148	/nfs/dbraw/zinc/32/21/48/345322148.db2.gz	FLNRZTCHECMSIP-RXMQYKEDSA-N	0	0	156.210	0.132	10	30		ACEERN
N#C[C@]1(Cc2csnn2)CCCN1	306462876	345322543	/nfs/dbraw/zinc/32/25/43/345322543.db2.gz	HDHIVHDTIVITQV-MRVPVSSYSA-N	0	0	194.263	0.726	10	30		ACEERN
N#CC1(NC(=O)C2CCC2)CC1	306463016	345322648	/nfs/dbraw/zinc/32/26/48/345322648.db2.gz	HMCUZTXGUCVGMX-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
N#C[C@@]1(Cc2csnn2)CCCN1	306462879	345322727	/nfs/dbraw/zinc/32/27/27/345322727.db2.gz	HDHIVHDTIVITQV-QMMMGPOBSA-N	0	0	194.263	0.726	10	30		ACEERN
C#C[C@H](C)OC(=O)C1COC1	306462674	345322835	/nfs/dbraw/zinc/32/28/35/345322835.db2.gz	KMFFLDTWRPMPFF-LURJTMIESA-N	0	0	154.165	0.198	10	30		ACEERN
CONCCOCCC#N	306463099	345322839	/nfs/dbraw/zinc/32/28/39/345322839.db2.gz	HXZLXSGROVPDKN-UHFFFAOYSA-N	0	0	144.174	0.068	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1COC1	306462676	345322882	/nfs/dbraw/zinc/32/28/82/345322882.db2.gz	KMFFLDTWRPMPFF-ZCFIWIBFSA-N	0	0	154.165	0.198	10	30		ACEERN
CN[C@]1(C#N)CCOC1(C)C	306463078	345322902	/nfs/dbraw/zinc/32/29/02/345322902.db2.gz	HMXDTFFQFVWWDQ-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@]1(C#N)CCOC1(C)C	306463076	345322961	/nfs/dbraw/zinc/32/29/61/345322961.db2.gz	HMXDTFFQFVWWDQ-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
O=CC[C@]1(O)CC[C@@H]2C[C@@H]21	306463297	345323223	/nfs/dbraw/zinc/32/32/23/345323223.db2.gz	BHDFURQCRZQOQU-GJMOJQLCSA-N	0	0	140.182	0.736	10	30		ACEERN
C#CCn1ccc(C(C)=O)n1	306463365	345323376	/nfs/dbraw/zinc/32/33/76/345323376.db2.gz	LRQYFLRCIKSCEU-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
O=CC[C@]1(O)CC[C@H]2C[C@H]21	306463299	345323671	/nfs/dbraw/zinc/32/36/71/345323671.db2.gz	BHDFURQCRZQOQU-XLPZGREQSA-N	0	0	140.182	0.736	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnn(C)c1	306463687	345323977	/nfs/dbraw/zinc/32/39/77/345323977.db2.gz	BOHACMIJCGVKBT-SSDOTTSWSA-N	0	0	178.191	0.599	10	30		ACEERN
C[C@H](C#N)OC(=O)c1ccnn1C	306463665	345324069	/nfs/dbraw/zinc/32/40/69/345324069.db2.gz	BMZLDNWHRMXUQB-ZCFIWIBFSA-N	0	0	179.179	0.489	10	30		ACEERN
COc1cc([C@@](C)(O)C=O)sn1	306463966	345324074	/nfs/dbraw/zinc/32/40/74/345324074.db2.gz	ABLXMUXOISGTEL-ZETCQYMHSA-N	0	0	187.220	0.558	10	30		ACEERN
COc1cc([C@](C)(O)C=O)sn1	306463965	345324117	/nfs/dbraw/zinc/32/41/17/345324117.db2.gz	ABLXMUXOISGTEL-SSDOTTSWSA-N	0	0	187.220	0.558	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1ccnn1C	306463663	345324133	/nfs/dbraw/zinc/32/41/33/345324133.db2.gz	BMZLDNWHRMXUQB-LURJTMIESA-N	0	0	179.179	0.489	10	30		ACEERN
C#Cc1ncnc(Cl)c1N	306463998	345324561	/nfs/dbraw/zinc/32/45/61/345324561.db2.gz	AJHJXUDVDXXDGL-UHFFFAOYSA-N	0	0	153.572	0.694	10	30		ACEERN
C#CCCC(=O)N[C@@H]1C[C@H]1C	306464678	345324818	/nfs/dbraw/zinc/32/48/18/345324818.db2.gz	NEERIAKWFFPGAE-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCCC(=O)N1CCO[C@H](C)C1	306464614	345324939	/nfs/dbraw/zinc/32/49/39/345324939.db2.gz	ATOIPDXOAGSZGM-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
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C#C[C@@]1(O)CCN(c2ncns2)C1	306465043	345325579	/nfs/dbraw/zinc/32/55/79/345325579.db2.gz	JPVDVKBUSYADAS-MRVPVSSYSA-N	0	0	195.247	0.113	10	30		ACEERN
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C#C[C@]1(O)CCN(c2ncns2)C1	306465564	345325875	/nfs/dbraw/zinc/32/58/75/345325875.db2.gz	JPVDVKBUSYADAS-QMMMGPOBSA-N	0	0	195.247	0.113	10	30		ACEERN
C[C@H]1CCC(=O)N1CCC=O	306465232	345325880	/nfs/dbraw/zinc/32/58/80/345325880.db2.gz	OAHBJXBFEBDZFP-ZETCQYMHSA-N	0	0	155.197	0.586	10	30		ACEERN
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C#CCNC(=O)Nc1ncco1	306465434	345326069	/nfs/dbraw/zinc/32/60/69/345326069.db2.gz	IUDUGUHVMYYQKD-UHFFFAOYSA-N	0	0	165.152	0.429	10	30		ACEERN
COc1ncc([C@@H](O)C=O)s1	306465689	345326112	/nfs/dbraw/zinc/32/61/12/345326112.db2.gz	OIYJVEXMVNDSTF-BYPYZUCNSA-N	0	0	173.193	0.384	10	30		ACEERN
N#Cc1cnn(C[C@@H]2CO2)c1	306465608	345326151	/nfs/dbraw/zinc/32/61/51/345326151.db2.gz	JWPHCTMHOOQXQO-SSDOTTSWSA-N	0	0	149.153	0.154	10	30		ACEERN
C[C@H](C#N)OC(=O)c1ncccn1	306465466	345326166	/nfs/dbraw/zinc/32/61/66/345326166.db2.gz	DNHBBBNKMGEBPF-ZCFIWIBFSA-N	0	0	177.163	0.545	10	30		ACEERN
C#C[C@H](C)NC(=O)c1coc(C)n1	306465454	345326211	/nfs/dbraw/zinc/32/62/11/345326211.db2.gz	DKOIZIVHKTZTBV-LURJTMIESA-N	0	0	178.191	0.735	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1coc(C)n1	306465455	345326314	/nfs/dbraw/zinc/32/63/14/345326314.db2.gz	DKOIZIVHKTZTBV-ZCFIWIBFSA-N	0	0	178.191	0.735	10	30		ACEERN
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C#CCC(=O)N1Cc2c[nH]nc2C1	306466197	345326874	/nfs/dbraw/zinc/32/68/74/345326874.db2.gz	JEGCTZMOPGJURZ-UHFFFAOYSA-N	0	0	175.191	0.275	10	30		ACEERN
N#CCn1cnc2[nH]ccc2c1=O	306466456	345327136	/nfs/dbraw/zinc/32/71/36/345327136.db2.gz	KTBSESWBJGAGEY-UHFFFAOYSA-N	0	0	174.163	0.248	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCO[C@H](C)C1	306466527	345327181	/nfs/dbraw/zinc/32/71/81/345327181.db2.gz	GJLHGHJEIWGJID-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)NC[C@H]1CCO[C@@H](C)C1	306466526	345327231	/nfs/dbraw/zinc/32/72/31/345327231.db2.gz	GJLHGHJEIWGJID-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)NC[C@H]1CCO[C@H](C)C1	306466522	345327254	/nfs/dbraw/zinc/32/72/54/345327254.db2.gz	GJLHGHJEIWGJID-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCO[C@@H](C)C1	306466524	345327358	/nfs/dbraw/zinc/32/73/58/345327358.db2.gz	GJLHGHJEIWGJID-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
N#CCCNc1cccnn1	306467503	345328504	/nfs/dbraw/zinc/32/85/04/345328504.db2.gz	QVEJYJNDPLTDKL-UHFFFAOYSA-N	0	0	148.169	0.802	10	30		ACEERN
CO[C@H](C)[C@](C)(C=O)OC	306468020	345328968	/nfs/dbraw/zinc/32/89/68/345328968.db2.gz	MZZFLWREOGTURL-RQJHMYQMSA-N	0	0	146.186	0.625	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CCC[C@@H]1O	306468025	345329077	/nfs/dbraw/zinc/32/90/77/345329077.db2.gz	NAKXZMLFOLEWDZ-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
CO[C@@H](C)[C@@](C)(C=O)OC	306468018	345329267	/nfs/dbraw/zinc/32/92/67/345329267.db2.gz	MZZFLWREOGTURL-NKWVEPMBSA-N	0	0	146.186	0.625	10	30		ACEERN
CO[C@H](C)[C@@](C)(C=O)OC	306468019	345329302	/nfs/dbraw/zinc/32/93/02/345329302.db2.gz	MZZFLWREOGTURL-RNFRBKRXSA-N	0	0	146.186	0.625	10	30		ACEERN
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C#CCCC(=O)N[C@H]1CCC[C@@H]1O	306468028	345329499	/nfs/dbraw/zinc/32/94/99/345329499.db2.gz	NAKXZMLFOLEWDZ-IUCAKERBSA-N	0	0	181.235	0.429	10	30		ACEERN
CO[C@@H](C)[C@](C)(C=O)OC	306468017	345329504	/nfs/dbraw/zinc/32/95/04/345329504.db2.gz	MZZFLWREOGTURL-BQBZGAKWSA-N	0	0	146.186	0.625	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCC[C@H]1O	306468026	345329507	/nfs/dbraw/zinc/32/95/07/345329507.db2.gz	NAKXZMLFOLEWDZ-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
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COC1CC(C=O)(OC)C1	306468195	345329950	/nfs/dbraw/zinc/32/99/50/345329950.db2.gz	NMWDUIVESZNKCW-UHFFFAOYSA-N	0	0	144.170	0.379	10	30		ACEERN
Cc1cc(NCC#N)ncn1	306468462	345330022	/nfs/dbraw/zinc/33/00/22/345330022.db2.gz	SFUZWTNXJYGSAL-UHFFFAOYSA-N	0	0	148.169	0.721	10	30		ACEERN
C=CCN1CC(O)(CC#N)C1	306468354	345330068	/nfs/dbraw/zinc/33/00/68/345330068.db2.gz	RXMPOLIXHXESJU-UHFFFAOYSA-N	0	0	152.197	0.133	10	30		ACEERN
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C#CCN(C)Cc1cc[nH]n1	306468805	345330454	/nfs/dbraw/zinc/33/04/54/345330454.db2.gz	SXEVJWTYRIKCHJ-UHFFFAOYSA-N	0	0	149.197	0.475	10	30		ACEERN
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Cc1nc(C(=O)NO)c(C)s1	306469012	345331285	/nfs/dbraw/zinc/33/12/85/345331285.db2.gz	TVYHBNFBCGVAFT-UHFFFAOYSA-N	0	0	172.209	0.879	10	30		ACEERN
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O=C(NO)[C@H]1C[C@H]1C1CCC1	306469433	345332184	/nfs/dbraw/zinc/33/21/84/345332184.db2.gz	UXEHJGBOFTUMMF-BQBZGAKWSA-N	0	0	155.197	0.928	10	30		ACEERN
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N#CC1(CC(=O)NC2CC2)CC1	306469589	345332209	/nfs/dbraw/zinc/33/22/09/345332209.db2.gz	PPABTZYVJQSAFH-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
CN1CC(Nc2cccc(C#N)n2)C1	306469751	345332375	/nfs/dbraw/zinc/33/23/75/345332375.db2.gz	PVLRXYPGUXDFBC-UHFFFAOYSA-N	0	0	188.234	0.679	10	30		ACEERN
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N#CCNCc1cnc(N)s1	306469929	345332964	/nfs/dbraw/zinc/33/29/64/345332964.db2.gz	WEBSJIKAZAUBPS-UHFFFAOYSA-N	0	0	168.225	0.338	10	30		ACEERN
C=CCNC(=S)N/N=C/C#N	306469917	345332987	/nfs/dbraw/zinc/33/29/87/345332987.db2.gz	WBUYNYICIKXFIX-WEVVVXLNSA-N	0	0	168.225	0.146	10	30		ACEERN
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CN1CC(Nc2ccnc(C#N)n2)C1	306470437	345333461	/nfs/dbraw/zinc/33/34/61/345333461.db2.gz	QQAJVNQZJITJRN-UHFFFAOYSA-N	0	0	189.222	0.074	10	30		ACEERN
C#CCOC(=O)c1cn[nH]c1	306470925	345334178	/nfs/dbraw/zinc/33/41/78/345334178.db2.gz	YJBGZGCMZFSYMX-UHFFFAOYSA-N	0	0	150.137	0.200	10	30		ACEERN
C#CCS(=O)(=O)N1CCCC1	306471497	345334689	/nfs/dbraw/zinc/33/46/89/345334689.db2.gz	ZGPBCTVJWFNFOG-UHFFFAOYSA-N	0	0	173.237	0.045	10	30		ACEERN
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CC#CC(=O)NCC(F)F	306471926	345335118	/nfs/dbraw/zinc/33/51/18/345335118.db2.gz	BWNMMHBQSXLHNO-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C=CCNC(=O)Nc1n[nH]cc1N	306471933	345335119	/nfs/dbraw/zinc/33/51/19/345335119.db2.gz	SERIFWKTGMQRKE-UHFFFAOYSA-N	0	0	181.199	0.299	10	30		ACEERN
C#CC(=O)N[C@@H](C#N)CCC	306471685	345335223	/nfs/dbraw/zinc/33/52/23/345335223.db2.gz	ZWOFWNWZGZAUAJ-SSDOTTSWSA-N	0	0	150.181	0.428	10	30		ACEERN
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CCN[C@H]1CCO[C@H]1C#N	306472038	345335272	/nfs/dbraw/zinc/33/52/72/345335272.db2.gz	CDVPAGGJOVVTCN-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C#CC(=O)N[C@H](C#N)CCC	306471686	345335289	/nfs/dbraw/zinc/33/52/89/345335289.db2.gz	ZWOFWNWZGZAUAJ-ZETCQYMHSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CC(=O)NC[C@H]1CCCSC1	306471950	345335300	/nfs/dbraw/zinc/33/53/00/345335300.db2.gz	BLMZDVIPXJPAKJ-MRVPVSSYSA-N	0	0	183.276	0.879	10	30		ACEERN
C=C(C)CNN=C1COCCOC1	306472397	345335701	/nfs/dbraw/zinc/33/57/01/345335701.db2.gz	SULDOBYCONLUIG-UHFFFAOYSA-N	0	0	184.239	0.555	10	30		ACEERN
C#CCNC(=O)NC1(C(F)F)CC1	306472443	345335715	/nfs/dbraw/zinc/33/57/15/345335715.db2.gz	SWRJEVBPWZXXKO-UHFFFAOYSA-N	0	0	188.177	0.717	10	30		ACEERN
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CCN[C@@H]1CCO[C@H]1C#N	306472054	345335745	/nfs/dbraw/zinc/33/57/45/345335745.db2.gz	CDVPAGGJOVVTCN-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
CCN[C@H]1CCO[C@@H]1C#N	306472043	345335837	/nfs/dbraw/zinc/33/58/37/345335837.db2.gz	CDVPAGGJOVVTCN-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
COC[C@@H](C)[C@@H](C=O)OC	306472784	345336466	/nfs/dbraw/zinc/33/64/66/345336466.db2.gz	UCAMGCCTFDNDCA-RNFRBKRXSA-N	0	0	146.186	0.483	10	30		ACEERN
COC[C@H](C)[C@@H](C=O)OC	306472782	345336340	/nfs/dbraw/zinc/33/63/40/345336340.db2.gz	UCAMGCCTFDNDCA-NKWVEPMBSA-N	0	0	146.186	0.483	10	30		ACEERN
C#CC(=O)NCCC(C)C	306472518	345336418	/nfs/dbraw/zinc/33/64/18/345336418.db2.gz	DZLNKNGCJCZTNA-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
COC[C@@H](C)[C@H](C=O)OC	306472786	345336464	/nfs/dbraw/zinc/33/64/64/345336464.db2.gz	UCAMGCCTFDNDCA-RQJHMYQMSA-N	0	0	146.186	0.483	10	30		ACEERN
O=c1cccc(C#CCCCO)[nH]1	306472573	345336490	/nfs/dbraw/zinc/33/64/90/345336490.db2.gz	CENQMXPGAJPDSW-UHFFFAOYSA-N	0	0	177.203	0.911	10	30		ACEERN
COC[C@H](C)[C@H](C=O)OC	306472780	345336530	/nfs/dbraw/zinc/33/65/30/345336530.db2.gz	UCAMGCCTFDNDCA-BQBZGAKWSA-N	0	0	146.186	0.483	10	30		ACEERN
N#CCOC(=O)c1nscc1N	306472970	345336771	/nfs/dbraw/zinc/33/67/71/345336771.db2.gz	CVWYDYVAVIPFTQ-UHFFFAOYSA-N	0	0	183.192	0.406	10	30		ACEERN
C/C=C/C(=O)N[C@H](C)C#N	306473542	345337244	/nfs/dbraw/zinc/33/72/44/345337244.db2.gz	JNMSJYKZRHAYPB-FCJGRKLLSA-N	0	0	138.170	0.591	10	30		ACEERN
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CONCCO[C@@H](C)C#N	306475006	345339960	/nfs/dbraw/zinc/33/99/60/345339960.db2.gz	PVXPRUZIUVLVLG-LURJTMIESA-N	0	0	144.174	0.066	10	30		ACEERN
C#CCCNC(=O)C1=CCCO1	306475092	345339980	/nfs/dbraw/zinc/33/99/80/345339980.db2.gz	HGTHHDYSSBYAOQ-UHFFFAOYSA-N	0	0	165.192	0.430	10	30		ACEERN
Cc1c[nH]nc1C(=NN)NC(C)C	306475482	345340467	/nfs/dbraw/zinc/34/04/67/345340467.db2.gz	HSEOILRPARCXSE-UHFFFAOYSA-N	0	0	181.243	0.336	10	30		ACEERN
CC#CCNC(=S)NCC	306475333	345340599	/nfs/dbraw/zinc/34/05/99/345340599.db2.gz	RJTUBJRUXNPZIU-UHFFFAOYSA-N	0	0	156.254	0.494	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]1CCCCC[NH2+]1	306475642	345340946	/nfs/dbraw/zinc/34/09/46/345340946.db2.gz	XEZXJVZILQKPJL-VIFPVBQESA-N	0	0	196.250	0.200	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]1CCCCC[NH2+]1	306475641	345341030	/nfs/dbraw/zinc/34/10/30/345341030.db2.gz	XEZXJVZILQKPJL-SECBINFHSA-N	0	0	196.250	0.200	10	30		ACEERN
C#CCONC(=O)c1cccc(N)c1	306475594	345341033	/nfs/dbraw/zinc/34/10/33/345341033.db2.gz	XAFBCVSCWFPXKA-UHFFFAOYSA-N	0	0	190.202	0.563	10	30		ACEERN
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CN1CC(Nc2ncncc2C#N)C1	306476096	345341467	/nfs/dbraw/zinc/34/14/67/345341467.db2.gz	XOZZEFLRBIKMGA-UHFFFAOYSA-N	0	0	189.222	0.074	10	30		ACEERN
COc1ccc([C@H](O)C=O)s1	306476894	345342744	/nfs/dbraw/zinc/34/27/44/345342744.db2.gz	YKOCHUAEUZIIJP-RXMQYKEDSA-N	0	0	172.205	0.989	10	30		ACEERN
COc1ccc([C@@H](O)C=O)s1	306476895	345342807	/nfs/dbraw/zinc/34/28/07/345342807.db2.gz	YKOCHUAEUZIIJP-YFKPBYRVSA-N	0	0	172.205	0.989	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@@H]1C	306477401	345343451	/nfs/dbraw/zinc/34/34/51/345343451.db2.gz	ZSEQRDMRNRKHPA-NKWVEPMBSA-N	0	0	137.182	0.392	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]1C	306477400	345343455	/nfs/dbraw/zinc/34/34/55/345343455.db2.gz	ZSEQRDMRNRKHPA-BQBZGAKWSA-N	0	0	137.182	0.392	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H]1C	306477403	345343467	/nfs/dbraw/zinc/34/34/67/345343467.db2.gz	ZSEQRDMRNRKHPA-RNFRBKRXSA-N	0	0	137.182	0.392	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@H]1C	306477404	345343495	/nfs/dbraw/zinc/34/34/95/345343495.db2.gz	ZSEQRDMRNRKHPA-RQJHMYQMSA-N	0	0	137.182	0.392	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H]1C	306477463	345343552	/nfs/dbraw/zinc/34/35/52/345343552.db2.gz	AOKDSQOQRMFYKS-BQBZGAKWSA-N	0	0	124.187	0.898	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H]1C	306477476	345343588	/nfs/dbraw/zinc/34/35/88/345343588.db2.gz	AOKDSQOQRMFYKS-NKWVEPMBSA-N	0	0	124.187	0.898	10	30		ACEERN
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N#CCC(=O)NC1(C(F)F)CC1	306478421	345344991	/nfs/dbraw/zinc/34/49/91/345344991.db2.gz	BMLVBEHMEZYSAK-UHFFFAOYSA-N	0	0	174.150	0.814	10	30		ACEERN
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C#CCN(C#N)CC=C	306478940	345345400	/nfs/dbraw/zinc/34/54/00/345345400.db2.gz	DYJARZORTWYEOX-UHFFFAOYSA-N	0	0	120.155	0.589	10	30		ACEERN
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C#C[C@@H](C)OC(=O)[C@]1(C)CCOC1	306479346	345346087	/nfs/dbraw/zinc/34/60/87/345346087.db2.gz	ICBGBFOQPMZGOF-PSASIEDQSA-N	0	0	182.219	0.978	10	30		ACEERN
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C#CCN(C)C(=O)C1=CCCO1	306479358	345346142	/nfs/dbraw/zinc/34/61/42/345346142.db2.gz	LWUJVERMBUUYEN-UHFFFAOYSA-N	0	0	165.192	0.382	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@]1(C)CCOC1	306479352	345346239	/nfs/dbraw/zinc/34/62/39/345346239.db2.gz	ICBGBFOQPMZGOF-WPRPVWTQSA-N	0	0	182.219	0.978	10	30		ACEERN
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C#C[C@H](C)OC(=O)[C@]1(C)CCOC1	306479350	345346308	/nfs/dbraw/zinc/34/63/08/345346308.db2.gz	ICBGBFOQPMZGOF-WCBMZHEXSA-N	0	0	182.219	0.978	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H]2C[C@@H]21	306479241	345346393	/nfs/dbraw/zinc/34/63/93/345346393.db2.gz	HVKKDIAQFVSFAG-CSMHCCOUSA-N	0	0	136.198	0.898	10	30		ACEERN
N/N=C/c1ccc(O)c(CO)c1	306479456	345346666	/nfs/dbraw/zinc/34/66/66/345346666.db2.gz	DKLIHILREOIXLZ-ONNFQVAWSA-N	0	0	166.180	0.177	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnc[nH]1	306479464	345346881	/nfs/dbraw/zinc/34/68/81/345346881.db2.gz	DLNUTKCHWFIKIV-RXMQYKEDSA-N	0	0	164.168	0.052	10	30		ACEERN
C#CC(=O)N(C)CC=C	306479609	345346903	/nfs/dbraw/zinc/34/69/03/345346903.db2.gz	GPZLISVNQOSGFY-UHFFFAOYSA-N	0	0	123.155	0.264	10	30		ACEERN
N#CCN1CCC[C@H]2C[C@H]21	306479539	345346911	/nfs/dbraw/zinc/34/69/11/345346911.db2.gz	FTKZUOSJWAYTRZ-JGVFFNPUSA-N	0	0	136.198	0.994	10	30		ACEERN
C=CC[C@H]1NC(=S)N(C2CC2)C1=O	306480326	345347999	/nfs/dbraw/zinc/34/79/99/345347999.db2.gz	BVQDEBIWOQYSQP-SSDOTTSWSA-N	0	0	196.275	0.810	10	30		ACEERN
C#CC(=O)N1CCSCC1	306480134	345348014	/nfs/dbraw/zinc/34/80/14/345348014.db2.gz	HFPWYAUWNRAKSW-UHFFFAOYSA-N	0	0	155.222	0.195	10	30		ACEERN
C=CCCN1C[C@H](O)CO1	306480809	345348476	/nfs/dbraw/zinc/34/84/76/345348476.db2.gz	KXDLUEMZPVQYAI-ZETCQYMHSA-N	0	0	143.186	0.171	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1noc(C)n1	306480403	345348697	/nfs/dbraw/zinc/34/86/97/345348697.db2.gz	CFHHZJYGVALNSM-RXMQYKEDSA-N	0	0	179.179	0.130	10	30		ACEERN
C#C[C@H](C)NC(=O)c1noc(C)n1	306480404	345348708	/nfs/dbraw/zinc/34/87/08/345348708.db2.gz	CFHHZJYGVALNSM-YFKPBYRVSA-N	0	0	179.179	0.130	10	30		ACEERN
N/N=C1/COc2cc(O)ccc21	306481189	345349167	/nfs/dbraw/zinc/34/91/67/345349167.db2.gz	GKYNZSFKCMJWDO-YFHOEESVSA-N	0	0	164.164	0.447	10	30		ACEERN
Cc1csc(C(N)=NN)c1	306480981	345349172	/nfs/dbraw/zinc/34/91/72/345349172.db2.gz	CLGLDHNBNLRLFG-UHFFFAOYSA-N	0	0	155.226	0.636	10	30		ACEERN
N#Cc1ccn(CCO)c1	306480939	345349214	/nfs/dbraw/zinc/34/92/14/345349214.db2.gz	JXHHHQICOXMWKP-UHFFFAOYSA-N	0	0	136.154	0.352	10	30		ACEERN
CCONC(=O)C#CBr	306480907	345349224	/nfs/dbraw/zinc/34/92/24/345349224.db2.gz	JQHLBEGRYOOXSJ-UHFFFAOYSA-N	0	0	192.012	0.410	10	30		ACEERN
CC(=Nn1cnnc1)c1cc[nH]n1	306481232	345349422	/nfs/dbraw/zinc/34/94/22/345349422.db2.gz	FWOIPGGVVBWDDI-SDQBBNPISA-N	0	0	176.183	0.274	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCC[C@@H]1O	306481395	345349660	/nfs/dbraw/zinc/34/96/60/345349660.db2.gz	KDGCODIOHNEPGB-CIUDSAMLSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCC[C@@H]1O	306481399	345349620	/nfs/dbraw/zinc/34/96/20/345349620.db2.gz	KDGCODIOHNEPGB-YIZRAAEISA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CCC[C@H]1O	306481397	345349630	/nfs/dbraw/zinc/34/96/30/345349630.db2.gz	KDGCODIOHNEPGB-DJLDLDEBSA-N	0	0	181.235	0.285	10	30		ACEERN
C#CC(=O)NCC1(C2CC2)CC1	306481489	345349665	/nfs/dbraw/zinc/34/96/65/345349665.db2.gz	HMTQDYYXAREFAF-UHFFFAOYSA-N	0	0	163.220	0.926	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CCC[C@H]1O	306481398	345349746	/nfs/dbraw/zinc/34/97/46/345349746.db2.gz	KDGCODIOHNEPGB-XHNCKOQMSA-N	0	0	181.235	0.285	10	30		ACEERN
C#CCC(=O)Nc1ccc(=O)[nH]c1	306481553	345349935	/nfs/dbraw/zinc/34/99/35/345349935.db2.gz	OAAZOIAJEPYMNE-UHFFFAOYSA-N	0	0	176.175	0.749	10	30		ACEERN
N#CC1(NC(=O)CC2CC2)CC1	306481453	345349938	/nfs/dbraw/zinc/34/99/38/345349938.db2.gz	HBPLVMQFVORISH-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
C=C(C)CN(C)c1nnnn1C	306481359	345349954	/nfs/dbraw/zinc/34/99/54/345349954.db2.gz	GTYLVGRWNOVUCV-UHFFFAOYSA-N	0	0	167.216	0.222	10	30		ACEERN
CC#CCCNC(=O)C1=CCCO1	306481804	345350237	/nfs/dbraw/zinc/35/02/37/345350237.db2.gz	DGQMYYFFYULUCA-UHFFFAOYSA-N	0	0	179.219	0.820	10	30		ACEERN
N#CC1(CC(N)=O)CCC1	306481852	345350532	/nfs/dbraw/zinc/35/05/32/345350532.db2.gz	DLBHKVJINBTARM-UHFFFAOYSA-N	0	0	138.170	0.556	10	30		ACEERN
N#Cc1cnc(N[C@@H]2C[C@H]2CO)cn1	306482177	345350872	/nfs/dbraw/zinc/35/08/72/345350872.db2.gz	GHUURRNZQKTXRE-POYBYMJQSA-N	0	0	190.206	0.141	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1=CCOCC1	306482090	345350921	/nfs/dbraw/zinc/35/09/21/345350921.db2.gz	KQUCMYGRFJENQE-MRVPVSSYSA-N	0	0	180.203	0.898	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1cc[nH]n1	306482608	345351085	/nfs/dbraw/zinc/35/10/85/345351085.db2.gz	DTCNKVLYTQIPCU-SSDOTTSWSA-N	0	0	177.207	0.610	10	30		ACEERN
CC#C[C@]1(O)CCSC1	306482834	345351088	/nfs/dbraw/zinc/35/10/88/345351088.db2.gz	ODNXAUGMNYIDKW-ZETCQYMHSA-N	0	0	142.223	0.878	10	30		ACEERN
CC#C[C@@]1(O)CCSC1	306482833	345351288	/nfs/dbraw/zinc/35/12/88/345351288.db2.gz	ODNXAUGMNYIDKW-SSDOTTSWSA-N	0	0	142.223	0.878	10	30		ACEERN
C#C[C@H](C)OC(=O)C1=CCOCC1	306482697	345351396	/nfs/dbraw/zinc/35/13/96/345351396.db2.gz	KQUCMYGRFJENQE-QMMMGPOBSA-N	0	0	180.203	0.898	10	30		ACEERN
N#CCOc1ncccn1	306482803	345351407	/nfs/dbraw/zinc/35/14/07/345351407.db2.gz	NTZCHHGNCVIJLG-UHFFFAOYSA-N	0	0	135.126	0.379	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1cc[nH]n1	306482609	345351462	/nfs/dbraw/zinc/35/14/62/345351462.db2.gz	DTCNKVLYTQIPCU-ZETCQYMHSA-N	0	0	177.207	0.610	10	30		ACEERN
COC(=O)N1CCSC[C@@H]1C#N	306482555	345351499	/nfs/dbraw/zinc/35/14/99/345351499.db2.gz	OIDMCTORWNMIHD-LURJTMIESA-N	0	0	186.236	0.694	10	30		ACEERN
C#CC(=O)N1CC2(CC(F)C2)C1	306482928	345351948	/nfs/dbraw/zinc/35/19/48/345351948.db2.gz	JIYLYQQXULKKNU-UHFFFAOYSA-N	0	0	167.183	0.580	10	30		ACEERN
CNc1ncc(C(=O)NO)s1	306483703	345352171	/nfs/dbraw/zinc/35/21/71/345352171.db2.gz	HDQROIYZXQBKFZ-UHFFFAOYSA-N	0	0	173.197	0.304	10	30		ACEERN
N#Cc1ccc(NCCF)nn1	306483817	345352233	/nfs/dbraw/zinc/35/22/33/345352233.db2.gz	PKSMNFDVJNLUMJ-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
CN(C(N)=O)c1ncccc1C#N	306483766	345352300	/nfs/dbraw/zinc/35/23/00/345352300.db2.gz	HGQAQJPWJIPGRI-UHFFFAOYSA-N	0	0	176.179	0.468	10	30		ACEERN
CC#CC(=O)NCc1cnn(C)c1	306484032	345352824	/nfs/dbraw/zinc/35/28/24/345352824.db2.gz	FWBSAMMRCGMQLN-UHFFFAOYSA-N	0	0	177.207	0.060	10	30		ACEERN
C#CCON=c1cncc(N)[nH]1	306484343	345353291	/nfs/dbraw/zinc/35/32/91/345353291.db2.gz	PWUFBXDYJCRYPT-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
C#CCNC(=O)[C@H](F)C(C)C	306484409	345353318	/nfs/dbraw/zinc/35/33/18/345353318.db2.gz	HRELDFKUMUIBMI-SSDOTTSWSA-N	0	0	157.188	0.730	10	30		ACEERN
O=CCC[C@]1(O)CCOC1	306484526	345353341	/nfs/dbraw/zinc/35/33/41/345353341.db2.gz	GBNQFRFAFYLNNZ-ZETCQYMHSA-N	0	0	144.170	0.117	10	30		ACEERN
C#CCCC(=O)N[C@H]1CCOC1	306484318	345353343	/nfs/dbraw/zinc/35/33/43/345353343.db2.gz	PSEKJOGDBMKHJA-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCNC(=O)[C@@H](F)C(C)C	306484410	345353348	/nfs/dbraw/zinc/35/33/48/345353348.db2.gz	HRELDFKUMUIBMI-ZETCQYMHSA-N	0	0	157.188	0.730	10	30		ACEERN
C#CCCC(=O)N[C@@H]1CCOC1	306484317	345353431	/nfs/dbraw/zinc/35/34/31/345353431.db2.gz	PSEKJOGDBMKHJA-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
O=CCC[C@@]1(O)CCOC1	306484525	345353528	/nfs/dbraw/zinc/35/35/28/345353528.db2.gz	GBNQFRFAFYLNNZ-SSDOTTSWSA-N	0	0	144.170	0.117	10	30		ACEERN
Cc1nc(C#N)cc(OCCO)n1	306484594	345353884	/nfs/dbraw/zinc/35/38/84/345353884.db2.gz	GKEFFFCNKGDLFD-UHFFFAOYSA-N	0	0	179.179	0.028	10	30		ACEERN
O=C1NCC[C@H]1ON=C1CCC1	306484887	345353976	/nfs/dbraw/zinc/35/39/76/345353976.db2.gz	QZSYXKRHTPOYDP-SSDOTTSWSA-N	0	0	168.196	0.431	10	30		ACEERN
O=C1NCC[C@@H]1ON=C1CCC1	306484890	345354059	/nfs/dbraw/zinc/35/40/59/345354059.db2.gz	QZSYXKRHTPOYDP-ZETCQYMHSA-N	0	0	168.196	0.431	10	30		ACEERN
CC#CCNc1ncncc1OC	306484792	345354071	/nfs/dbraw/zinc/35/40/71/345354071.db2.gz	QMEUAZONGWFWOV-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#CCCC(=O)N1CC(F)(F)C1	306484763	345354121	/nfs/dbraw/zinc/35/41/21/345354121.db2.gz	QEECSPJULFGCGJ-UHFFFAOYSA-N	0	0	173.162	0.877	10	30		ACEERN
C#CCON1C(=O)CCCC1=O	306484798	345354175	/nfs/dbraw/zinc/35/41/75/345354175.db2.gz	QODQJDRPGIBXFS-UHFFFAOYSA-N	0	0	167.164	0.090	10	30		ACEERN
N#C[C@@]1(c2cccnn2)CCOC1	306485232	345354604	/nfs/dbraw/zinc/35/46/04/345354604.db2.gz	RBLGIDNYLSALMU-VIFPVBQESA-N	0	0	175.191	0.658	10	30		ACEERN
N#C[C@]1(c2cccnn2)CCOC1	306485231	345354637	/nfs/dbraw/zinc/35/46/37/345354637.db2.gz	RBLGIDNYLSALMU-SECBINFHSA-N	0	0	175.191	0.658	10	30		ACEERN
C[C@@H]1CCOCCN1C(=O)CC#N	306485573	345354926	/nfs/dbraw/zinc/35/49/26/345354926.db2.gz	NUSPSCDGEQOIEW-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
C=C[C@H](C)N1C(=O)NC(C)(C)C1=O	306485658	345354938	/nfs/dbraw/zinc/35/49/38/345354938.db2.gz	ISEZWMSITJDMEM-LURJTMIESA-N	0	0	182.223	0.891	10	30		ACEERN
C=C[C@H](C)N1CC(=O)N(CC)C1	306485287	345355074	/nfs/dbraw/zinc/35/50/74/345355074.db2.gz	RISBQBFQYWZWIZ-QMMMGPOBSA-N	0	0	168.240	0.683	10	30		ACEERN
C=C[C@@H](C)N1CC(=O)N(CC)C1	306485286	345355082	/nfs/dbraw/zinc/35/50/82/345355082.db2.gz	RISBQBFQYWZWIZ-MRVPVSSYSA-N	0	0	168.240	0.683	10	30		ACEERN
C=C[C@@H](C)N1C(=O)NC(C)(C)C1=O	306485659	345355129	/nfs/dbraw/zinc/35/51/29/345355129.db2.gz	ISEZWMSITJDMEM-ZCFIWIBFSA-N	0	0	182.223	0.891	10	30		ACEERN
C[C@H]1CCOCCN1C(=O)CC#N	306485575	345355164	/nfs/dbraw/zinc/35/51/64/345355164.db2.gz	NUSPSCDGEQOIEW-QMMMGPOBSA-N	0	0	182.223	0.537	10	30		ACEERN
COC(=O)C1CCC(=NN)CC1	306485303	345355232	/nfs/dbraw/zinc/35/52/32/345355232.db2.gz	RKVPRPBYXHBSJO-UHFFFAOYSA-N	0	0	170.212	0.664	10	30		ACEERN
C=CC[C@@]1(O)CCS(=O)(=O)[C@H]1C	306485774	345355451	/nfs/dbraw/zinc/35/54/51/345355451.db2.gz	RQGROFYLIRDQET-JGVFFNPUSA-N	0	0	190.264	0.501	10	30		ACEERN
OCC#Cc1ccc[nH]1	306485979	345355474	/nfs/dbraw/zinc/35/54/74/345355474.db2.gz	VFZZRAXUSFQWOG-UHFFFAOYSA-N	0	0	121.139	0.359	10	30		ACEERN
C=CC[C@@]1(O)CCS(=O)(=O)[C@@H]1C	306485773	345355513	/nfs/dbraw/zinc/35/55/13/345355513.db2.gz	RQGROFYLIRDQET-HTQZYQBOSA-N	0	0	190.264	0.501	10	30		ACEERN
C=CC[C@]1(O)CCS(=O)(=O)[C@H]1C	306485776	345355608	/nfs/dbraw/zinc/35/56/08/345355608.db2.gz	RQGROFYLIRDQET-YUMQZZPRSA-N	0	0	190.264	0.501	10	30		ACEERN
O=C(NO)c1nc(Cl)cs1	306485966	345355702	/nfs/dbraw/zinc/35/57/02/345355702.db2.gz	VAXAPTBUNQFPHZ-UHFFFAOYSA-N	0	0	178.600	0.916	10	30		ACEERN
C=CC[C@]1(O)CCS(=O)(=O)[C@@H]1C	306485775	345355752	/nfs/dbraw/zinc/35/57/52/345355752.db2.gz	RQGROFYLIRDQET-SFYZADRCSA-N	0	0	190.264	0.501	10	30		ACEERN
N#CCCN1CC(F)C1	306486478	345356463	/nfs/dbraw/zinc/35/64/63/345356463.db2.gz	XDHDAATYXDTYGE-UHFFFAOYSA-N	0	0	128.150	0.554	10	30		ACEERN
C[C@H](C#N)CN1CCCO1	306486549	345356524	/nfs/dbraw/zinc/35/65/24/345356524.db2.gz	XSRKPYDEOZPAOU-SSDOTTSWSA-N	0	0	140.186	0.783	10	30		ACEERN
C#C[C@@H](NC(C)=O)C(C)(C)OC	306486603	345356770	/nfs/dbraw/zinc/35/67/70/345356770.db2.gz	SKIGJINGLCOSAP-MRVPVSSYSA-N	0	0	169.224	0.549	10	30		ACEERN
C#C[C@H](NC(C)=O)C(C)(C)OC	306486604	345356867	/nfs/dbraw/zinc/35/68/67/345356867.db2.gz	SKIGJINGLCOSAP-QMMMGPOBSA-N	0	0	169.224	0.549	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)C(C)(C)O	306487025	345357109	/nfs/dbraw/zinc/35/71/09/345357109.db2.gz	PNKXPGQZFJUQNT-RNFRBKRXSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](C)C(C)(C)O	306487024	345357173	/nfs/dbraw/zinc/35/71/73/345357173.db2.gz	PNKXPGQZFJUQNT-NKWVEPMBSA-N	0	0	184.239	0.422	10	30		ACEERN
C#CCCN1CCCc2[nH]nnc21	306487124	345357262	/nfs/dbraw/zinc/35/72/62/345357262.db2.gz	IOPSNSAAJRBMKB-UHFFFAOYSA-N	0	0	176.223	0.581	10	30		ACEERN
C#CCNC(=O)C1(C)CC1	306487336	345357681	/nfs/dbraw/zinc/35/76/81/345357681.db2.gz	ZGIARKPOVOXBOW-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
CNNC1=CC(=O)CCC1	306487325	345357944	/nfs/dbraw/zinc/35/79/44/345357944.db2.gz	ZEXLNWRKEHEKHZ-TWGQIWQCSA-N	0	0	140.186	0.705	10	30		ACEERN
C=C1CCCN(C(=O)COC)C1	306487813	345358216	/nfs/dbraw/zinc/35/82/16/345358216.db2.gz	UTXNRSXHBIQMOX-UHFFFAOYSA-N	0	0	169.224	0.811	10	30		ACEERN
C=C(C)CSc1nncc(=O)n1N	306488671	345359382	/nfs/dbraw/zinc/35/93/82/345359382.db2.gz	KPBWXWHWKAIHSI-UHFFFAOYSA-N	0	0	198.251	0.020	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@@H]1O	306489185	345359932	/nfs/dbraw/zinc/35/99/32/345359932.db2.gz	LCYBILHAUPRFEF-YUMQZZPRSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@H]1O	306489183	345360206	/nfs/dbraw/zinc/36/02/06/345360206.db2.gz	LCYBILHAUPRFEF-JGVFFNPUSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@H]1O	306489182	345360276	/nfs/dbraw/zinc/36/02/76/345360276.db2.gz	LCYBILHAUPRFEF-HTQZYQBOSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@@H]1O	306489184	345360314	/nfs/dbraw/zinc/36/03/14/345360314.db2.gz	LCYBILHAUPRFEF-SFYZADRCSA-N	0	0	167.208	0.039	10	30		ACEERN
C#CCO/N=C/c1ncc[nH]1	306489424	345360617	/nfs/dbraw/zinc/36/06/17/345360617.db2.gz	LZGRJWPPWYDFDA-UXBLZVDNSA-N	0	0	149.153	0.393	10	30		ACEERN
C#CCCC(=O)NC1(C#N)CC1	306489836	345361258	/nfs/dbraw/zinc/36/12/58/345361258.db2.gz	XSNJRVQXHHWYKK-UHFFFAOYSA-N	0	0	162.192	0.572	10	30		ACEERN
O=C(CCS)N1CC=CC1	306490316	345362371	/nfs/dbraw/zinc/36/23/71/345362371.db2.gz	MUDNHQFSRYPHFZ-UHFFFAOYSA-N	0	0	157.238	0.705	10	30		ACEERN
CCNC(=NN)c1cncc(Cl)c1	306490568	345362390	/nfs/dbraw/zinc/36/23/90/345362390.db2.gz	YSXHMQLABPSUNQ-UHFFFAOYSA-N	0	0	198.657	0.965	10	30		ACEERN
N#CCNc1cc(C#N)ncn1	306490925	345362971	/nfs/dbraw/zinc/36/29/71/345362971.db2.gz	ZQAFVMAYNPHJEP-UHFFFAOYSA-N	0	0	159.152	0.284	10	30		ACEERN
Cn1cc([C@@H]2CC(=O)C=CO2)nn1	306490707	345363017	/nfs/dbraw/zinc/36/30/17/345363017.db2.gz	NFKBQXJTFFWBSO-QMMMGPOBSA-N	0	0	179.179	0.359	10	30		ACEERN
Cn1cc([C@H]2CC(=O)C=CO2)nn1	306490706	345363126	/nfs/dbraw/zinc/36/31/26/345363126.db2.gz	NFKBQXJTFFWBSO-MRVPVSSYSA-N	0	0	179.179	0.359	10	30		ACEERN
CC(C)(C#N)NC(=O)C(C)(C)C#N	306491144	345363590	/nfs/dbraw/zinc/36/35/90/345363590.db2.gz	NGPFJDMYQPRCPK-UHFFFAOYSA-N	0	0	179.223	0.955	10	30		ACEERN
Cc1nnc(SC[C@H](C)C#N)n1N	306491060	345363605	/nfs/dbraw/zinc/36/36/05/345363605.db2.gz	VRJIDTSAFKRHQT-RXMQYKEDSA-N	0	0	197.267	0.552	10	30		ACEERN
N/N=C/c1ccc(O)cn1	306491231	345363680	/nfs/dbraw/zinc/36/36/80/345363680.db2.gz	OBFFTFJQHIKKPH-YCRREMRBSA-N	0	0	137.142	0.080	10	30		ACEERN
CN(C(=O)CC#N)c1nncs1	306491355	345363692	/nfs/dbraw/zinc/36/36/92/345363692.db2.gz	LGWJJCOECYQPEO-UHFFFAOYSA-N	0	0	182.208	0.415	10	30		ACEERN
Cc1nnc(SC[C@@H](C)C#N)n1N	306491061	345363767	/nfs/dbraw/zinc/36/37/67/345363767.db2.gz	VRJIDTSAFKRHQT-YFKPBYRVSA-N	0	0	197.267	0.552	10	30		ACEERN
CONC(=O)c1cscc1C#N	306491771	345364116	/nfs/dbraw/zinc/36/41/16/345364116.db2.gz	MDURPOGKYAPCFD-UHFFFAOYSA-N	0	0	182.204	0.911	10	30		ACEERN
CCN(CC#N)OC	306491588	345364220	/nfs/dbraw/zinc/36/42/20/345364220.db2.gz	NWADQLBSANHQHB-UHFFFAOYSA-N	0	0	114.148	0.393	10	30		ACEERN
C[C@H]1CC(NC(=O)CC#N)=NN1C	306492365	345364701	/nfs/dbraw/zinc/36/47/01/345364701.db2.gz	XGNLFLLCHCBQAI-LURJTMIESA-N	0	0	180.211	0.054	10	30		ACEERN
C[C@@H]1CC(NC(=O)CC#N)=NN1C	306492366	345364712	/nfs/dbraw/zinc/36/47/12/345364712.db2.gz	XGNLFLLCHCBQAI-ZCFIWIBFSA-N	0	0	180.211	0.054	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@H]1CCC(=O)O1	306493176	345365767	/nfs/dbraw/zinc/36/57/67/345365767.db2.gz	QXTGCKWFRBTCBB-NTSWFWBYSA-N	0	0	183.163	0.147	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@@H]1CCC(=O)O1	306493180	345365795	/nfs/dbraw/zinc/36/57/95/345365795.db2.gz	QXTGCKWFRBTCBB-WDSKDSINSA-N	0	0	183.163	0.147	10	30		ACEERN
N#CCCCN1CCO[C@@H]2C[C@@H]21	306493112	345365826	/nfs/dbraw/zinc/36/58/26/345365826.db2.gz	SFLNRFIJILNQNX-DTWKUNHWSA-N	0	0	166.224	0.763	10	30		ACEERN
N#CCCCN1CCO[C@H]2C[C@H]21	306493110	345366057	/nfs/dbraw/zinc/36/60/57/345366057.db2.gz	SFLNRFIJILNQNX-BDAKNGLRSA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1CCC(=O)O1	306493179	345366089	/nfs/dbraw/zinc/36/60/89/345366089.db2.gz	QXTGCKWFRBTCBB-RITPCOANSA-N	0	0	183.163	0.147	10	30		ACEERN
Cc1cc(C(=O)NCCS)on1	306493116	345366112	/nfs/dbraw/zinc/36/61/12/345366112.db2.gz	SHPHBTBDCDQNLF-UHFFFAOYSA-N	0	0	186.236	0.643	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@H]1CCC(=O)O1	306493178	345366114	/nfs/dbraw/zinc/36/61/14/345366114.db2.gz	QXTGCKWFRBTCBB-PHDIDXHHSA-N	0	0	183.163	0.147	10	30		ACEERN
N#CCNC(=O)OC1CCC1	306493442	345366605	/nfs/dbraw/zinc/36/66/05/345366605.db2.gz	RXPWGZYTUQLSST-UHFFFAOYSA-N	0	0	154.169	0.789	10	30		ACEERN
C#CCn1cnc(C(F)(F)F)n1	306493632	345366654	/nfs/dbraw/zinc/36/66/54/345366654.db2.gz	UHCJQRDCQWMATB-UHFFFAOYSA-N	0	0	175.113	0.930	10	30		ACEERN
O=C(NO)c1nc(Cl)ccc1F	306494497	345367842	/nfs/dbraw/zinc/36/78/42/345367842.db2.gz	XLKFDPHEEDRLCC-UHFFFAOYSA-N	0	0	190.561	0.993	10	30		ACEERN
CC#CCNC(=O)Cc1ccc[nH]1	306494754	345368308	/nfs/dbraw/zinc/36/83/08/345368308.db2.gz	ULFOPJNTTUHVBM-UHFFFAOYSA-N	0	0	176.219	0.697	10	30		ACEERN
C#Cc1ccnn1CC1OCCO1	306495184	345368314	/nfs/dbraw/zinc/36/83/14/345368314.db2.gz	VESPSVKNIDHQQZ-UHFFFAOYSA-N	0	0	178.191	0.237	10	30		ACEERN
CN(C)c1ncccc1C(=O)NO	306494839	345368340	/nfs/dbraw/zinc/36/83/40/345368340.db2.gz	BHTNYWRUFWPCHG-UHFFFAOYSA-N	0	0	181.195	0.267	10	30		ACEERN
C#CC(=O)N(C)[C@@H]1CCCSC1	306494923	345368501	/nfs/dbraw/zinc/36/85/01/345368501.db2.gz	YWHVWMIRZBLQGR-MRVPVSSYSA-N	0	0	183.276	0.974	10	30		ACEERN
COCC#CCN1CCO[C@@H]2C[C@@H]21	306495110	345368506	/nfs/dbraw/zinc/36/85/06/345368506.db2.gz	UXCFJOOHNDEPKS-VHSXEESVSA-N	0	0	181.235	0.109	10	30		ACEERN
COCC#CCN1CCO[C@H]2C[C@H]21	306495111	345368517	/nfs/dbraw/zinc/36/85/17/345368517.db2.gz	UXCFJOOHNDEPKS-ZJUUUORDSA-N	0	0	181.235	0.109	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CCCSC1	306494924	345368574	/nfs/dbraw/zinc/36/85/74/345368574.db2.gz	YWHVWMIRZBLQGR-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
C=CCNC(=O)C(F)(F)C#N	306495371	345368702	/nfs/dbraw/zinc/36/87/02/345368702.db2.gz	QESRZHQFBYGUAO-UHFFFAOYSA-N	0	0	160.123	0.447	10	30		ACEERN
C=C(C)CN1C[C@@H](O)CO1	306495333	345369205	/nfs/dbraw/zinc/36/92/05/345369205.db2.gz	PWZPHQFUNISNMY-SSDOTTSWSA-N	0	0	143.186	0.171	10	30		ACEERN
CC#CC(=O)NCc1ccon1	306495588	345369209	/nfs/dbraw/zinc/36/92/09/345369209.db2.gz	CBUZUOGQMWSMOM-UHFFFAOYSA-N	0	0	164.164	0.314	10	30		ACEERN
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CC#CC(=O)N[C@@H]1C[C@@H]1C	306510127	345382348	/nfs/dbraw/zinc/38/23/48/345382348.db2.gz	CQYZUEQUEUAUJZ-NKWVEPMBSA-N	0	0	137.182	0.534	10	30		ACEERN
CONC(=O)N1CCC(C#N)CC1	306511066	345382692	/nfs/dbraw/zinc/38/26/92/345382692.db2.gz	MGXFQFPHRXMVFM-UHFFFAOYSA-N	0	0	183.211	0.493	10	30		ACEERN
CC1CN(c2ccc(C#N)nn2)C1	306511191	345382725	/nfs/dbraw/zinc/38/27/25/345382725.db2.gz	MKIZCLKDOZOEMT-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
Cn1c(NCCC#N)cccc1=O	306510822	345382875	/nfs/dbraw/zinc/38/28/75/345382875.db2.gz	LSBGZZQUFXPXMM-UHFFFAOYSA-N	0	0	177.207	0.711	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ccn(C)c1	306511926	345383311	/nfs/dbraw/zinc/38/33/11/345383311.db2.gz	OGHKDTAGPRAJSD-QMMMGPOBSA-N	0	0	176.219	0.836	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ccn(C)c1	306511925	345383333	/nfs/dbraw/zinc/38/33/33/345383333.db2.gz	OGHKDTAGPRAJSD-MRVPVSSYSA-N	0	0	176.219	0.836	10	30		ACEERN
CCC(=O)Nc1cnc(C#N)cn1	306512619	345383929	/nfs/dbraw/zinc/38/39/29/345383929.db2.gz	QHSOTKSMIVVMEA-UHFFFAOYSA-N	0	0	176.179	0.697	10	30		ACEERN
C=CCN[C@@H]1CCSC1=O	306512164	345383895	/nfs/dbraw/zinc/38/38/95/345383895.db2.gz	OYUCBUIQXHCFPG-ZCFIWIBFSA-N	0	0	157.238	0.794	10	30		ACEERN
C#CCCNC(=S)NC(C)C	306512202	345383916	/nfs/dbraw/zinc/38/39/16/345383916.db2.gz	PBLBDWPSZOPIEW-UHFFFAOYSA-N	0	0	170.281	0.882	10	30		ACEERN
CNC(=O)c1cc(C#N)cn1C	306513183	345384317	/nfs/dbraw/zinc/38/43/17/345384317.db2.gz	RXLUUZAYUUMYJA-UHFFFAOYSA-N	0	0	163.180	0.256	10	30		ACEERN
Cc1[nH]nc(C(C)C)c1C(=O)NO	306513722	345384692	/nfs/dbraw/zinc/38/46/92/345384692.db2.gz	AVMVUKFVNSDTFI-UHFFFAOYSA-N	0	0	183.211	0.961	10	30		ACEERN
Cn1ccnc1[C@H]1CC[C@H](C=O)O1	306514473	345385300	/nfs/dbraw/zinc/38/53/00/345385300.db2.gz	ABTVPFRFQLDDSE-HTQZYQBOSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1ccnc1[C@@H]1CC[C@H](C=O)O1	306514475	345385465	/nfs/dbraw/zinc/38/54/65/345385465.db2.gz	ABTVPFRFQLDDSE-SFYZADRCSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1ccnc1[C@@H]1CC[C@@H](C=O)O1	306514476	345385579	/nfs/dbraw/zinc/38/55/79/345385579.db2.gz	ABTVPFRFQLDDSE-YUMQZZPRSA-N	0	0	180.207	0.839	10	30		ACEERN
C#CCN(C)c1nc(OC)ccc1N	306515119	345385843	/nfs/dbraw/zinc/38/58/43/345385843.db2.gz	CIWRWDBEZBHSCA-UHFFFAOYSA-N	0	0	191.234	0.742	10	30		ACEERN
Cn1cc([N+](=O)[O-])cc1C(=O)NO	306515359	345386308	/nfs/dbraw/zinc/38/63/08/345386308.db2.gz	DBYMGXQZSDKUBI-UHFFFAOYSA-N	0	0	185.139	0.052	10	30		ACEERN
CC(=Nn1cncn1)c1cc[nH]n1	306515454	345386649	/nfs/dbraw/zinc/38/66/49/345386649.db2.gz	WHKGMDUQIGLFLF-SDQBBNPISA-N	0	0	176.183	0.274	10	30		ACEERN
CC#CCNC(=O)Nc1cn[nH]c1	306516002	345386940	/nfs/dbraw/zinc/38/69/40/345386940.db2.gz	XHUNSMDZOMHPDI-UHFFFAOYSA-N	0	0	178.195	0.555	10	30		ACEERN
O=C(COC1CCCC1)NO	306515837	345387115	/nfs/dbraw/zinc/38/71/15/345387115.db2.gz	ACRKENUQTSSTKS-UHFFFAOYSA-N	0	0	159.185	0.451	10	30		ACEERN
COC(=O)Cc1cnc(N)c(C#N)c1	306515887	345387159	/nfs/dbraw/zinc/38/71/59/345387159.db2.gz	AITMUCSTGLAPKJ-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
COc1c(C#N)ccnc1N	306515824	345387171	/nfs/dbraw/zinc/38/71/71/345387171.db2.gz	ABASPPBWBYZPSA-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
CC#CC(=O)NCc1csc(=O)[nH]1	306516201	345387381	/nfs/dbraw/zinc/38/73/81/345387381.db2.gz	XMLFRWYNTISRRW-UHFFFAOYSA-N	0	0	196.231	0.076	10	30		ACEERN
COC(=O)Cc1cc(N)ncc1C#N	306516118	345387560	/nfs/dbraw/zinc/38/75/60/345387560.db2.gz	AWGQEDPKOOTAIQ-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CCOC(=O)c1ccc(C#N)nc1N	306516231	345387561	/nfs/dbraw/zinc/38/75/61/345387561.db2.gz	BIOCYHKWODNJEU-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CC#CCCCC(=O)NC	306516623	345387620	/nfs/dbraw/zinc/38/76/20/345387620.db2.gz	YMFFDDUVDOIQIU-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
Cc1noc([C@H](C)NCC#N)n1	306517240	345387915	/nfs/dbraw/zinc/38/79/15/345387915.db2.gz	ADZSQYLMJHRZDW-YFKPBYRVSA-N	0	0	166.184	0.552	10	30		ACEERN
CC(=NN)c1cc[nH]n1	306516851	345388082	/nfs/dbraw/zinc/38/80/82/345388082.db2.gz	ZIARJRPKJRZHDR-YWEYNIOJSA-N	0	0	124.147	0.092	10	30		ACEERN
Cc1noc([C@@H](C)NCC#N)n1	306517238	345388224	/nfs/dbraw/zinc/38/82/24/345388224.db2.gz	ADZSQYLMJHRZDW-RXMQYKEDSA-N	0	0	166.184	0.552	10	30		ACEERN
C#Cc1nc(C)[nH]c(=O)c1C	306516715	345388264	/nfs/dbraw/zinc/38/82/64/345388264.db2.gz	YVAMGMQLSAMVGX-UHFFFAOYSA-N	0	0	148.165	0.780	10	30		ACEERN
C#CCNc1cc(C#N)ncn1	306517381	345388756	/nfs/dbraw/zinc/38/87/56/345388756.db2.gz	CGYIZSOWDASQTF-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
CC1(C)COC[C@@]12CO2	306518007	345389106	/nfs/dbraw/zinc/38/91/06/345389106.db2.gz	BHEQJPPGHAOKFA-SSDOTTSWSA-N	0	0	128.171	0.812	10	30		ACEERN
CC1(C)COC[C@]12CO2	306518008	345389184	/nfs/dbraw/zinc/38/91/84/345389184.db2.gz	BHEQJPPGHAOKFA-ZETCQYMHSA-N	0	0	128.171	0.812	10	30		ACEERN
CC1(C)CC[C@@]1(C#N)NCCO	306518151	345389197	/nfs/dbraw/zinc/38/91/97/345389197.db2.gz	BAJDQCQEIJJNBF-VIFPVBQESA-N	0	0	168.240	0.651	10	30		ACEERN
CC#CCSCc1nnn(C)n1	306518084	345389398	/nfs/dbraw/zinc/38/93/98/345389398.db2.gz	BNOBKKRBLNFCKO-UHFFFAOYSA-N	0	0	182.252	0.467	10	30		ACEERN
CC1(C)CC[C@]1(C#N)NCCO	306518149	345389526	/nfs/dbraw/zinc/38/95/26/345389526.db2.gz	BAJDQCQEIJJNBF-SECBINFHSA-N	0	0	168.240	0.651	10	30		ACEERN
N#Cc1ccc(NC2(CO)CC2)nn1	306518643	345389934	/nfs/dbraw/zinc/38/99/34/345389934.db2.gz	BZNYQYTYROLGQV-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
CC(=O)NC1CCC(=NO)CC1	306518631	345389942	/nfs/dbraw/zinc/38/99/42/345389942.db2.gz	BYWCAYGXRAYWLT-UHFFFAOYSA-N	0	0	170.212	0.895	10	30		ACEERN
C#CCNC(=O)Nc1cc(C)[nH]n1	306519252	345390568	/nfs/dbraw/zinc/39/05/68/345390568.db2.gz	IUSDDFYTWMRUBH-UHFFFAOYSA-N	0	0	178.195	0.473	10	30		ACEERN
C#C[C@H](CC)NC(=O)NOC	306519577	345390847	/nfs/dbraw/zinc/39/08/47/345390847.db2.gz	CZNRRDITPHSJSE-ZCFIWIBFSA-N	0	0	156.185	0.259	10	30		ACEERN
C#C[C@@H](CC)NC(=O)NOC	306519576	345390857	/nfs/dbraw/zinc/39/08/57/345390857.db2.gz	CZNRRDITPHSJSE-LURJTMIESA-N	0	0	156.185	0.259	10	30		ACEERN
CC#CC(=O)N[C@H]1CCCOC1	306519936	345391189	/nfs/dbraw/zinc/39/11/89/345391189.db2.gz	JNWVPHGLPCDZIQ-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
CCC[C@@H]1C[C@@H]1C(=O)NO	306520721	345391796	/nfs/dbraw/zinc/39/17/96/345391796.db2.gz	KGLSWYHERHZMBE-RITPCOANSA-N	0	0	143.186	0.928	10	30		ACEERN
CO[C@@H]1CCCC[C@@H]1/C(N)=N/O	306520782	345391849	/nfs/dbraw/zinc/39/18/49/345391849.db2.gz	FGJSFYKVRAUQQV-NKWVEPMBSA-N	0	0	172.228	0.938	10	30		ACEERN
CO[C@@H]1CCCC[C@H]1/C(N)=N/O	306520783	345391881	/nfs/dbraw/zinc/39/18/81/345391881.db2.gz	FGJSFYKVRAUQQV-RNFRBKRXSA-N	0	0	172.228	0.938	10	30		ACEERN
CO[C@H]1CCCC[C@H]1/C(N)=N/O	306520784	345391887	/nfs/dbraw/zinc/39/18/87/345391887.db2.gz	FGJSFYKVRAUQQV-RQJHMYQMSA-N	0	0	172.228	0.938	10	30		ACEERN
CO[C@H]1CCCC[C@@H]1/C(N)=N/O	306520781	345391900	/nfs/dbraw/zinc/39/19/00/345391900.db2.gz	FGJSFYKVRAUQQV-BQBZGAKWSA-N	0	0	172.228	0.938	10	30		ACEERN
CCC[C@H]1C[C@H]1C(=O)NO	306520720	345391963	/nfs/dbraw/zinc/39/19/63/345391963.db2.gz	KGLSWYHERHZMBE-NTSWFWBYSA-N	0	0	143.186	0.928	10	30		ACEERN
C[C@H](C#N)NC(=O)C1(C#N)CCC1	306520929	345392347	/nfs/dbraw/zinc/39/23/47/345392347.db2.gz	LVNBGQRZDWYGMP-SSDOTTSWSA-N	0	0	177.207	0.709	10	30		ACEERN
Cc1cc(C#N)nc(N2CCC2)n1	306521141	345392380	/nfs/dbraw/zinc/39/23/80/345392380.db2.gz	FQZBMTPWWXPXTC-UHFFFAOYSA-N	0	0	174.207	0.867	10	30		ACEERN
N#CCC(=O)N[C@H]1CC[C@H](C#N)C1	306521506	345393007	/nfs/dbraw/zinc/39/30/07/345393007.db2.gz	KZLUFJUTVWYASE-YUMQZZPRSA-N	0	0	177.207	0.709	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1nncs1	306521499	345393077	/nfs/dbraw/zinc/39/30/77/345393077.db2.gz	GCHXMPLJPHSQLI-SSDOTTSWSA-N	0	0	181.220	0.908	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1nncs1	306521500	345393079	/nfs/dbraw/zinc/39/30/79/345393079.db2.gz	GCHXMPLJPHSQLI-ZETCQYMHSA-N	0	0	181.220	0.908	10	30		ACEERN
O=c1ncccn1CC[C@@H]1CO1	306521200	345393101	/nfs/dbraw/zinc/39/31/01/345393101.db2.gz	FSXWHAWWCRWXET-SSDOTTSWSA-N	0	0	166.180	0.032	10	30		ACEERN
N#CCC(=O)N[C@@H]1CC[C@@H](C#N)C1	306521494	345393146	/nfs/dbraw/zinc/39/31/46/345393146.db2.gz	KZLUFJUTVWYASE-HTQZYQBOSA-N	0	0	177.207	0.709	10	30		ACEERN
O=c1ncccn1CC[C@H]1CO1	306521201	345393191	/nfs/dbraw/zinc/39/31/91/345393191.db2.gz	FSXWHAWWCRWXET-ZETCQYMHSA-N	0	0	166.180	0.032	10	30		ACEERN
C=CCNC(=O)Nc1nnc(C)o1	306522983	345394976	/nfs/dbraw/zinc/39/49/76/345394976.db2.gz	MSOHPAVJJWQBQK-UHFFFAOYSA-N	0	0	182.183	0.686	10	30		ACEERN
C=C(C)CCN1CCC(=O)C1=O	306523333	345395520	/nfs/dbraw/zinc/39/55/20/345395520.db2.gz	SHBLSUMNRZNJLS-UHFFFAOYSA-N	0	0	167.208	0.754	10	30		ACEERN
c1snnc1CC[C@H]1CO1	306524027	345396549	/nfs/dbraw/zinc/39/65/49/345396549.db2.gz	WUDNSYVIDMPGJD-LURJTMIESA-N	0	0	156.210	0.870	10	30		ACEERN
c1snnc1CC[C@@H]1CO1	306524028	345396618	/nfs/dbraw/zinc/39/66/18/345396618.db2.gz	WUDNSYVIDMPGJD-ZCFIWIBFSA-N	0	0	156.210	0.870	10	30		ACEERN
C#CCN(C)c1nccc(C#N)c1N	306524433	345396780	/nfs/dbraw/zinc/39/67/80/345396780.db2.gz	YHQAVIOAZBGSSZ-UHFFFAOYSA-N	0	0	186.218	0.605	10	30		ACEERN
N#CCNc1cccc(C#N)n1	306525382	345397634	/nfs/dbraw/zinc/39/76/34/345397634.db2.gz	PWJILSCONUWMBO-UHFFFAOYSA-N	0	0	158.164	0.889	10	30		ACEERN
C#CC[C@@H](C)NC(=S)NC	306527085	345398703	/nfs/dbraw/zinc/39/87/03/345398703.db2.gz	WKXVTLMBSKNFLW-ZCFIWIBFSA-N	0	0	156.254	0.492	10	30		ACEERN
CN(C)c1ccncc1C(=O)NO	306527040	345398950	/nfs/dbraw/zinc/39/89/50/345398950.db2.gz	WEXHXIJEFXRXAS-UHFFFAOYSA-N	0	0	181.195	0.267	10	30		ACEERN
C#CC[C@H](C)NC(=S)NC	306527084	345399055	/nfs/dbraw/zinc/39/90/55/345399055.db2.gz	WKXVTLMBSKNFLW-LURJTMIESA-N	0	0	156.254	0.492	10	30		ACEERN
N#Cc1ncccc1N[C@@H]1C[C@H]1CO	306527466	345399266	/nfs/dbraw/zinc/39/92/66/345399266.db2.gz	XOLCGLSUWLPOHT-IONNQARKSA-N	0	0	189.218	0.746	10	30		ACEERN
C[C@H]1CCC(=O)N1CCS	306528214	345399374	/nfs/dbraw/zinc/39/93/74/345399374.db2.gz	ZYWYNBVXVTVPPL-LURJTMIESA-N	0	0	159.254	0.927	10	30		ACEERN
C#CCNC(=O)N1CCS[C@@H](C)C1	306527486	345399486	/nfs/dbraw/zinc/39/94/86/345399486.db2.gz	XQLMFVPOVZDSAW-QMMMGPOBSA-N	0	0	198.291	0.767	10	30		ACEERN
C[C@@H]1CCC(=O)N1CCS	306528215	345399851	/nfs/dbraw/zinc/39/98/51/345399851.db2.gz	ZYWYNBVXVTVPPL-ZCFIWIBFSA-N	0	0	159.254	0.927	10	30		ACEERN
C#C[C@@H](C)N(C)CN1CCOC1=S	306528595	345399892	/nfs/dbraw/zinc/39/98/92/345399892.db2.gz	BPVOHLHQOWSGEW-MRVPVSSYSA-N	0	0	198.291	0.515	10	30		ACEERN
CCC1(C(=O)NCC#N)CC1	306528426	345399922	/nfs/dbraw/zinc/39/99/22/345399922.db2.gz	BQUJJKBODIUDMG-UHFFFAOYSA-N	0	0	152.197	0.816	10	30		ACEERN
C#C[C@H](C)N(C)CN1CCOC1=S	306528600	345399983	/nfs/dbraw/zinc/39/99/83/345399983.db2.gz	BPVOHLHQOWSGEW-QMMMGPOBSA-N	0	0	198.291	0.515	10	30		ACEERN
C=CCOCCSCCO	306528306	345400001	/nfs/dbraw/zinc/40/00/01/345400001.db2.gz	AAUJJMYUODJIAQ-UHFFFAOYSA-N	0	0	162.254	0.915	10	30		ACEERN
C#CCNC(=O)c1cncnc1C	306528345	345400112	/nfs/dbraw/zinc/40/01/12/345400112.db2.gz	DRGVFBSQCGEDAZ-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
CC#CCn1nnc(C2CC2)n1	306529338	345400983	/nfs/dbraw/zinc/40/09/83/345400983.db2.gz	FUPFTCBFLHHFBJ-UHFFFAOYSA-N	0	0	162.196	0.574	10	30		ACEERN
Cc1nn(C)c(N2CCC2)c1C#N	306530230	345401328	/nfs/dbraw/zinc/40/13/28/345401328.db2.gz	JEYBAEWMVBBCLQ-UHFFFAOYSA-N	0	0	176.223	0.810	10	30		ACEERN
C[C@@H]1CC[C@H]1NS(=O)(=O)CC#N	306530603	345401997	/nfs/dbraw/zinc/40/19/97/345401997.db2.gz	JRWCGJKOAQMULP-RNFRBKRXSA-N	0	0	188.252	0.228	10	30		ACEERN
C[C@H]1CC[C@@H]1NS(=O)(=O)CC#N	306530601	345402083	/nfs/dbraw/zinc/40/20/83/345402083.db2.gz	JRWCGJKOAQMULP-BQBZGAKWSA-N	0	0	188.252	0.228	10	30		ACEERN
C[C@@H]1CC[C@@H]1NS(=O)(=O)CC#N	306530604	345402127	/nfs/dbraw/zinc/40/21/27/345402127.db2.gz	JRWCGJKOAQMULP-RQJHMYQMSA-N	0	0	188.252	0.228	10	30		ACEERN
C[C@H]1CC[C@H]1NS(=O)(=O)CC#N	306530602	345402149	/nfs/dbraw/zinc/40/21/49/345402149.db2.gz	JRWCGJKOAQMULP-NKWVEPMBSA-N	0	0	188.252	0.228	10	30		ACEERN
CCC(=O)Cn1cc(C#N)cn1	306530982	345402521	/nfs/dbraw/zinc/40/25/21/345402521.db2.gz	KJCXFUSGHOCSIZ-UHFFFAOYSA-N	0	0	163.180	0.734	10	30		ACEERN
C/C=C/C(=O)NC1(C#N)CC1	306530792	345402684	/nfs/dbraw/zinc/40/26/84/345402684.db2.gz	HMRXEOYXGXCNGS-NSCUHMNNSA-N	0	0	150.181	0.735	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1CC#N	306531129	345403075	/nfs/dbraw/zinc/40/30/75/345403075.db2.gz	HXYODGKMYZJZRE-RNFRBKRXSA-N	0	0	124.187	0.993	10	30		ACEERN
C[C@H]1C[C@@H](C)N1CC#N	306531128	345403129	/nfs/dbraw/zinc/40/31/29/345403129.db2.gz	HXYODGKMYZJZRE-KNVOCYPGSA-N	0	0	124.187	0.993	10	30		ACEERN
C[C@H]1C[C@H](C)N1CC#N	306531126	345403249	/nfs/dbraw/zinc/40/32/49/345403249.db2.gz	HXYODGKMYZJZRE-BQBZGAKWSA-N	0	0	124.187	0.993	10	30		ACEERN
Cn1cncc1[C@@H]1CC[C@@H](C=O)O1	306531945	345403406	/nfs/dbraw/zinc/40/34/06/345403406.db2.gz	BCFJBGJVHDEOMN-CBAPKCEASA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cncc1[C@H]1CC[C@H](C=O)O1	306531950	345403446	/nfs/dbraw/zinc/40/34/46/345403446.db2.gz	BCFJBGJVHDEOMN-VXNVDRBHSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cncc1[C@H]1CC[C@@H](C=O)O1	306531948	345403481	/nfs/dbraw/zinc/40/34/81/345403481.db2.gz	BCFJBGJVHDEOMN-IONNQARKSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cncc1[C@@H]1CC[C@H](C=O)O1	306531944	345403514	/nfs/dbraw/zinc/40/35/14/345403514.db2.gz	BCFJBGJVHDEOMN-APPZFPTMSA-N	0	0	180.207	0.839	10	30		ACEERN
C=C[C@H](C)N1C(=O)NC2(CC2)C1=O	306531653	345403683	/nfs/dbraw/zinc/40/36/83/345403683.db2.gz	FWVZDTBRIUFQDK-LURJTMIESA-N	0	0	180.207	0.645	10	30		ACEERN
C=CC[C@H](C)N1C(=O)N[C@@H](C)C1=O	306532003	345403979	/nfs/dbraw/zinc/40/39/79/345403979.db2.gz	GCJIIFUWGWUWOY-BQBZGAKWSA-N	0	0	182.223	0.891	10	30		ACEERN
C=CC[C@@H](C)N1C(=O)N[C@@H](C)C1=O	306532006	345404125	/nfs/dbraw/zinc/40/41/25/345404125.db2.gz	GCJIIFUWGWUWOY-RQJHMYQMSA-N	0	0	182.223	0.891	10	30		ACEERN
CCO/N=C/c1cc[nH]n1	306532525	345404848	/nfs/dbraw/zinc/40/48/48/345404848.db2.gz	GPYJWVCQEMNQRJ-VMPITWQZSA-N	0	0	139.158	0.780	10	30		ACEERN
CN(CCO)C(C)(C)C#N	306532945	345405277	/nfs/dbraw/zinc/40/52/77/345405277.db2.gz	JRNZIUOTSQHEME-UHFFFAOYSA-N	0	0	142.202	0.213	10	30		ACEERN
N#C[C@@](N)(CN1C[C@H]2C[C@H]2C1)C1CC1	306533686	345406414	/nfs/dbraw/zinc/40/64/14/345406414.db2.gz	CYUROQUCFGDLAW-WCABBAIRSA-N	0	0	191.278	0.569	10	30		ACEERN
N#Cc1ccc(N[C@@H]2C[C@H]2CO)nn1	306534205	345406592	/nfs/dbraw/zinc/40/65/92/345406592.db2.gz	KSGIAKADQWEWTO-POYBYMJQSA-N	0	0	190.206	0.141	10	30		ACEERN
C#CCCNc1nc(C)nc(N)n1	306534213	345406614	/nfs/dbraw/zinc/40/66/14/345406614.db2.gz	NTHVDVHQCUVTGS-UHFFFAOYSA-N	0	0	177.211	0.197	10	30		ACEERN
Cc1cc(NN)cc(C#N)n1	306534398	345406867	/nfs/dbraw/zinc/40/68/67/345406867.db2.gz	ITHQHICVFXZBKA-UHFFFAOYSA-N	0	0	148.169	0.547	10	30		ACEERN
CC(=O)N1CCN(C(C)(C)C=O)CC1	306534449	345406876	/nfs/dbraw/zinc/40/68/76/345406876.db2.gz	DQLSAJLCGHCDPD-UHFFFAOYSA-N	0	0	198.266	0.128	10	30		ACEERN
CC[C@](C)(O)C#Cc1cc[nH]n1	306535112	345407899	/nfs/dbraw/zinc/40/78/99/345407899.db2.gz	OYWNOUHSVMAQFS-VIFPVBQESA-N	0	0	164.208	0.922	10	30		ACEERN
C[C@@H]1OCCN(CC[C@@H](N)C#N)[C@H]1C	306535430	345407960	/nfs/dbraw/zinc/40/79/60/345407960.db2.gz	GCHAAOSJJNBTNT-LPEHRKFASA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@@H]1OCCN(CC[C@H](N)C#N)[C@H]1C	306535428	345407966	/nfs/dbraw/zinc/40/79/66/345407966.db2.gz	GCHAAOSJJNBTNT-GUBZILKMSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@@H]1OCCN(CC[C@@H](N)C#N)[C@@H]1C	306535429	345408013	/nfs/dbraw/zinc/40/80/13/345408013.db2.gz	GCHAAOSJJNBTNT-KXUCPTDWSA-N	0	0	197.282	0.337	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cc[nH]n1	306535111	345408019	/nfs/dbraw/zinc/40/80/19/345408019.db2.gz	OYWNOUHSVMAQFS-SECBINFHSA-N	0	0	164.208	0.922	10	30		ACEERN
C[C@@H]1OCCN(CC[C@H](N)C#N)[C@@H]1C	306535431	345408030	/nfs/dbraw/zinc/40/80/30/345408030.db2.gz	GCHAAOSJJNBTNT-UTLUCORTSA-N	0	0	197.282	0.337	10	30		ACEERN
C[C@H](C#N)N1CCC[C@](C)(CO)C1	306536125	345408801	/nfs/dbraw/zinc/40/88/01/345408801.db2.gz	MOFPKZFMFRLKIL-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@](C)(CO)C1	306536123	345408987	/nfs/dbraw/zinc/40/89/87/345408987.db2.gz	MOFPKZFMFRLKIL-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@](C)(CO)C1	306536122	345409041	/nfs/dbraw/zinc/40/90/41/345409041.db2.gz	MOFPKZFMFRLKIL-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@](C)(CO)C1	306536124	345409161	/nfs/dbraw/zinc/40/91/61/345409161.db2.gz	MOFPKZFMFRLKIL-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
C#CCS(=O)(=O)NC1(C)CCC1	306537295	345410187	/nfs/dbraw/zinc/41/01/87/345410187.db2.gz	RHOWYVMNMPXTGO-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
CCC1(O)CN(C(C)(C)C=O)C1	306538324	345412162	/nfs/dbraw/zinc/41/21/62/345412162.db2.gz	JRNHSWJNQOMARF-UHFFFAOYSA-N	0	0	171.240	0.421	10	30		ACEERN
O=c1cccnn1CC[C@H]1CO1	306538875	345412524	/nfs/dbraw/zinc/41/25/24/345412524.db2.gz	UFQKCJPLGOGHPP-ZETCQYMHSA-N	0	0	166.180	0.032	10	30		ACEERN
C#C[C@H](NC(=O)[C@H]1CCO1)C(C)C	306539880	345413932	/nfs/dbraw/zinc/41/39/32/345413932.db2.gz	OEPCHTCSOSWRPF-DTWKUNHWSA-N	0	0	181.235	0.549	10	30		ACEERN
C[C@@H](CC#N)N1CC2(CCO2)C1	306538787	345412619	/nfs/dbraw/zinc/41/26/19/345412619.db2.gz	TWWBRRUMHWETKQ-QMMMGPOBSA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@H](CC#N)N1CC2(CCO2)C1	306538785	345412638	/nfs/dbraw/zinc/41/26/38/345412638.db2.gz	TWWBRRUMHWETKQ-MRVPVSSYSA-N	0	0	166.224	0.763	10	30		ACEERN
N#C[C@]1(CO)CCCS1	306539087	345412721	/nfs/dbraw/zinc/41/27/21/345412721.db2.gz	PVVLORFHKUWOLW-LURJTMIESA-N	0	0	143.211	0.768	10	30		ACEERN
O=c1cccnn1CC[C@@H]1CO1	306538874	345412813	/nfs/dbraw/zinc/41/28/13/345412813.db2.gz	UFQKCJPLGOGHPP-SSDOTTSWSA-N	0	0	166.180	0.032	10	30		ACEERN
N#C[C@@]1(CO)CCCS1	306539088	345412902	/nfs/dbraw/zinc/41/29/02/345412902.db2.gz	PVVLORFHKUWOLW-ZCFIWIBFSA-N	0	0	143.211	0.768	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@H]1CC	306539533	345413138	/nfs/dbraw/zinc/41/31/38/345413138.db2.gz	VAHOWFGETOVGNA-SFYZADRCSA-N	0	0	166.224	0.717	10	30		ACEERN
C#CCNC(=O)N[C@H]1C[C@@H]1CC	306539534	345413280	/nfs/dbraw/zinc/41/32/80/345413280.db2.gz	VAHOWFGETOVGNA-YUMQZZPRSA-N	0	0	166.224	0.717	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@@H]1CC	306539532	345413317	/nfs/dbraw/zinc/41/33/17/345413317.db2.gz	VAHOWFGETOVGNA-JGVFFNPUSA-N	0	0	166.224	0.717	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@H](CO)C1	306539893	345413677	/nfs/dbraw/zinc/41/36/77/345413677.db2.gz	OHFVKVRBPYFGFX-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
C#C[C@@H](NC(=O)[C@@H]1CCO1)C(C)C	306539878	345413689	/nfs/dbraw/zinc/41/36/89/345413689.db2.gz	OEPCHTCSOSWRPF-BDAKNGLRSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H]1CCO1)C(C)C	306539881	345413711	/nfs/dbraw/zinc/41/37/11/345413711.db2.gz	OEPCHTCSOSWRPF-IUCAKERBSA-N	0	0	181.235	0.549	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@H](CO)C1	306539895	345413781	/nfs/dbraw/zinc/41/37/81/345413781.db2.gz	OHFVKVRBPYFGFX-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H](C#N)N1CCCC[C@@H](CO)C1	306539892	345413803	/nfs/dbraw/zinc/41/38/03/345413803.db2.gz	OHFVKVRBPYFGFX-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](C#N)N1CCCC[C@@H](CO)C1	306539894	345413884	/nfs/dbraw/zinc/41/38/84/345413884.db2.gz	OHFVKVRBPYFGFX-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
C#C[C@@H](NC(=O)[C@H]1CCO1)C(C)C	306539882	345413916	/nfs/dbraw/zinc/41/39/16/345413916.db2.gz	OEPCHTCSOSWRPF-RKDXNWHRSA-N	0	0	181.235	0.549	10	30		ACEERN
CC(C)(C)c1ncn(C[C@@H]2CO2)n1	306540687	345414568	/nfs/dbraw/zinc/41/45/68/345414568.db2.gz	WPJXHXZBALFEFP-SSDOTTSWSA-N	0	0	181.239	0.974	10	30		ACEERN
C#CC(=O)Nc1c[nH]c(=O)cc1C	306540449	345414571	/nfs/dbraw/zinc/41/45/71/345414571.db2.gz	RNAIDDPHGUWLJB-UHFFFAOYSA-N	0	0	176.175	0.667	10	30		ACEERN
CC[C@@H](C#N)N1CCCO1	306541604	345415371	/nfs/dbraw/zinc/41/53/71/345415371.db2.gz	TWWIKTZSWVQMJE-ZETCQYMHSA-N	0	0	140.186	0.926	10	30		ACEERN
CC[C@H](C#N)N1CCCO1	306541603	345415636	/nfs/dbraw/zinc/41/56/36/345415636.db2.gz	TWWIKTZSWVQMJE-SSDOTTSWSA-N	0	0	140.186	0.926	10	30		ACEERN
OCCC#Cc1cc[nH]n1	306541602	345415710	/nfs/dbraw/zinc/41/57/10/345415710.db2.gz	TWRVRODSPAQXBJ-UHFFFAOYSA-N	0	0	136.154	0.144	10	30		ACEERN
COC(C)(C)[C@H](N)C#N	306541662	345415714	/nfs/dbraw/zinc/41/57/14/345415714.db2.gz	QAILCJOLBUGRNC-RXMQYKEDSA-N	0	0	128.175	0.262	10	30		ACEERN
COC(C)(C)[C@@H](N)C#N	306541664	345415719	/nfs/dbraw/zinc/41/57/19/345415719.db2.gz	QAILCJOLBUGRNC-YFKPBYRVSA-N	0	0	128.175	0.262	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ccon1	306542145	345415967	/nfs/dbraw/zinc/41/59/67/345415967.db2.gz	YPTAUZNCMCJNFT-LURJTMIESA-N	0	0	164.164	0.485	10	30		ACEERN
C#CCONc1ccc(N)nn1	306541931	345416078	/nfs/dbraw/zinc/41/60/78/345416078.db2.gz	ULANQAXLQZHQRS-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ccon1	306542146	345416328	/nfs/dbraw/zinc/41/63/28/345416328.db2.gz	YPTAUZNCMCJNFT-ZCFIWIBFSA-N	0	0	164.164	0.485	10	30		ACEERN
CCON=C(N)[C@H]1CCOC1	306542239	345416348	/nfs/dbraw/zinc/41/63/48/345416348.db2.gz	URGHKDYRGKUEJP-LURJTMIESA-N	0	0	158.201	0.332	10	30		ACEERN
CO/N=C/c1ncccc1O	306542687	345416511	/nfs/dbraw/zinc/41/65/11/345416511.db2.gz	RBNXVWFNGPJWKX-WEVVVXLNSA-N	0	0	152.153	0.768	10	30		ACEERN
CO/N=C/c1ccc(N)nc1	306542400	345416685	/nfs/dbraw/zinc/41/66/85/345416685.db2.gz	QWPVODDMCXRDIW-BJMVGYQFSA-N	0	0	151.169	0.644	10	30		ACEERN
CCON=C(N)[C@@H]1CCOC1	306542240	345416763	/nfs/dbraw/zinc/41/67/63/345416763.db2.gz	URGHKDYRGKUEJP-ZCFIWIBFSA-N	0	0	158.201	0.332	10	30		ACEERN
CC(=O)OCC1(C#N)CCOCC1	306542739	345416937	/nfs/dbraw/zinc/41/69/37/345416937.db2.gz	RFDSNWUCWUFGCE-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
N#Cc1cccn(CCS)c1=O	306543101	345417065	/nfs/dbraw/zinc/41/70/65/345417065.db2.gz	ZWEMFBHYSURCCM-UHFFFAOYSA-N	0	0	180.232	0.650	10	30		ACEERN
CC(C)n1ncnc1C#CCCO	306542993	345417134	/nfs/dbraw/zinc/41/71/34/345417134.db2.gz	ZMYRCYPIZUVTCL-UHFFFAOYSA-N	0	0	179.223	0.593	10	30		ACEERN
C#C[C@@]1(O)CCN(C(C)(C)C#N)C1	306544073	345418074	/nfs/dbraw/zinc/41/80/74/345418074.db2.gz	UDRUCNRNAYDOCO-SNVBAGLBSA-N	0	0	178.235	0.359	10	30		ACEERN
C#C[C@]1(O)CCN(C(C)(C)C#N)C1	306544071	345418214	/nfs/dbraw/zinc/41/82/14/345418214.db2.gz	UDRUCNRNAYDOCO-JTQLQIEISA-N	0	0	178.235	0.359	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCCC1=O	306544772	345418670	/nfs/dbraw/zinc/41/86/70/345418670.db2.gz	YZYAXFBRESWTKD-MRVPVSSYSA-N	0	0	179.219	0.495	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCCC1=O	306544773	345418869	/nfs/dbraw/zinc/41/88/69/345418869.db2.gz	YZYAXFBRESWTKD-QMMMGPOBSA-N	0	0	179.219	0.495	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnsn1	306544864	345419380	/nfs/dbraw/zinc/41/93/80/345419380.db2.gz	ZKXSBJMNNOXFSA-SCSAIBSYSA-N	0	0	182.208	0.180	10	30		ACEERN
Cc1nccc(-n2cc(C#N)cn2)n1	306545171	345419440	/nfs/dbraw/zinc/41/94/40/345419440.db2.gz	AONOULZSUWCPMT-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C#CCCNc1ncc([N+](=O)[O-])n1C	306546328	345421100	/nfs/dbraw/zinc/42/11/00/345421100.db2.gz	WOVCLSYTNOZBMK-UHFFFAOYSA-N	0	0	194.194	0.764	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cnns1	306547385	345421982	/nfs/dbraw/zinc/42/19/82/345421982.db2.gz	KEWFSORUCXWBCH-RXMQYKEDSA-N	0	0	182.204	0.717	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1nccn1C	306547351	345422034	/nfs/dbraw/zinc/42/20/34/345422034.db2.gz	CFRRRPNAOVFLET-SSDOTTSWSA-N	0	0	192.222	0.908	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cnns1	306547386	345422069	/nfs/dbraw/zinc/42/20/69/345422069.db2.gz	KEWFSORUCXWBCH-YFKPBYRVSA-N	0	0	182.204	0.717	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1nccn1C	306547352	345422172	/nfs/dbraw/zinc/42/21/72/345422172.db2.gz	CFRRRPNAOVFLET-ZETCQYMHSA-N	0	0	192.222	0.908	10	30		ACEERN
CC(C)(C)c1n[nH]cc1C=NN	306548077	345422770	/nfs/dbraw/zinc/42/27/70/345422770.db2.gz	NEBCZBIHMWXOIO-ONNFQVAWSA-N	0	0	166.228	1.000	10	30		ACEERN
O=c1[nH]ncn1N=Cc1ccco1	306548324	345422919	/nfs/dbraw/zinc/42/29/19/345422919.db2.gz	FUXIFEFKNQCORE-RUDMXATFSA-N	0	0	178.151	0.047	10	30		ACEERN
C#CCNc1ccc(C#N)nn1	306548329	345422949	/nfs/dbraw/zinc/42/29/49/345422949.db2.gz	FWDXEKMBKUBTBU-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
C[C@H](CC#N)N1CC(F)(CO)C1	306548730	345423639	/nfs/dbraw/zinc/42/36/39/345423639.db2.gz	OKIFQZXAQXBGQN-SSDOTTSWSA-N	0	0	172.203	0.305	10	30		ACEERN
C[C@@H](CC#N)N1CC(F)(CO)C1	306548733	345423597	/nfs/dbraw/zinc/42/35/97/345423597.db2.gz	OKIFQZXAQXBGQN-ZETCQYMHSA-N	0	0	172.203	0.305	10	30		ACEERN
CCC(=O)Cn1cc(C#N)ccc1=O	306549334	345423944	/nfs/dbraw/zinc/42/39/44/345423944.db2.gz	DOSUIDOYVDZORG-UHFFFAOYSA-N	0	0	190.202	0.699	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ncc(C)o1	306548988	345424015	/nfs/dbraw/zinc/42/40/15/345424015.db2.gz	GDTZIFMSIOJXTD-ZCFIWIBFSA-N	0	0	178.191	0.735	10	30		ACEERN
C=C[C@H](C)Nc1ccc(=O)[nH]n1	306548978	345424021	/nfs/dbraw/zinc/42/40/21/345424021.db2.gz	PVGNENKTBZZUSL-LURJTMIESA-N	0	0	165.196	0.756	10	30		ACEERN
C=C[C@@H](C)Nc1ccc(=O)[nH]n1	306548980	345424148	/nfs/dbraw/zinc/42/41/48/345424148.db2.gz	PVGNENKTBZZUSL-ZCFIWIBFSA-N	0	0	165.196	0.756	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ncc(C)o1	306548986	345424190	/nfs/dbraw/zinc/42/41/90/345424190.db2.gz	GDTZIFMSIOJXTD-LURJTMIESA-N	0	0	178.191	0.735	10	30		ACEERN
C[C@@H]1CC[S@@](=O)CCN1CC#N	306549566	345424551	/nfs/dbraw/zinc/42/45/51/345424551.db2.gz	RDKQOUPDWIVXGE-PRHODGIISA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@H]1CC[S@](=O)CCN1CC#N	306549568	345424701	/nfs/dbraw/zinc/42/47/01/345424701.db2.gz	RDKQOUPDWIVXGE-UFBFGSQYSA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@@H]1CC[S@](=O)CCN1CC#N	306549565	345424826	/nfs/dbraw/zinc/42/48/26/345424826.db2.gz	RDKQOUPDWIVXGE-PELKAZGASA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@H]1CC[S@@](=O)CCN1CC#N	306549567	345424843	/nfs/dbraw/zinc/42/48/43/345424843.db2.gz	RDKQOUPDWIVXGE-QPUJVOFHSA-N	0	0	186.280	0.353	10	30		ACEERN
C[C@@H](C#N)N1CCO[C@H](C(F)F)C1	306549993	345425315	/nfs/dbraw/zinc/42/53/15/345425315.db2.gz	ZAXHGHYXNLQTAE-BQBZGAKWSA-N	0	0	190.193	0.864	10	30		ACEERN
C[C@H](C#N)N1CCO[C@@H](C(F)F)C1	306549995	345425417	/nfs/dbraw/zinc/42/54/17/345425417.db2.gz	ZAXHGHYXNLQTAE-RNFRBKRXSA-N	0	0	190.193	0.864	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cocn1	306550201	345425442	/nfs/dbraw/zinc/42/54/42/345425442.db2.gz	UBSBSIWTESBTRZ-ZCFIWIBFSA-N	0	0	165.148	0.853	10	30		ACEERN
C[C@H](C#N)N1CCO[C@H](C(F)F)C1	306549996	345425443	/nfs/dbraw/zinc/42/54/43/345425443.db2.gz	ZAXHGHYXNLQTAE-RQJHMYQMSA-N	0	0	190.193	0.864	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cocn1	306550200	345425503	/nfs/dbraw/zinc/42/55/03/345425503.db2.gz	UBSBSIWTESBTRZ-LURJTMIESA-N	0	0	165.148	0.853	10	30		ACEERN
C#C[C@H](C)Nc1ncncc1OC	306550600	345425930	/nfs/dbraw/zinc/42/59/30/345425930.db2.gz	HVILLAJBLRZNMF-ZETCQYMHSA-N	0	0	177.207	0.919	10	30		ACEERN
C#C[C@@H](C)Nc1ncncc1OC	306550594	345426110	/nfs/dbraw/zinc/42/61/10/345426110.db2.gz	HVILLAJBLRZNMF-SSDOTTSWSA-N	0	0	177.207	0.919	10	30		ACEERN
CC(C)(F)C(=O)N1CCNC[C@H]1C#N	306551336	345426362	/nfs/dbraw/zinc/42/63/62/345426362.db2.gz	ADSLWKMFJMPEOF-SSDOTTSWSA-N	0	0	199.229	0.058	10	30		ACEERN
CC(C)(F)C(=O)N1CCNC[C@@H]1C#N	306551339	345426389	/nfs/dbraw/zinc/42/63/89/345426389.db2.gz	ADSLWKMFJMPEOF-ZETCQYMHSA-N	0	0	199.229	0.058	10	30		ACEERN
C[C@H](C#N)NC(=O)C(C)(C)CO	306551723	345427278	/nfs/dbraw/zinc/42/72/78/345427278.db2.gz	IFQKQHONGDOFCK-ZCFIWIBFSA-N	0	0	170.212	0.033	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)c1cn(C)nn1	306551401	345427252	/nfs/dbraw/zinc/42/72/52/345427252.db2.gz	AHFKEJFDTDZJPG-ZETCQYMHSA-N	0	0	192.222	0.794	10	30		ACEERN
CC(C)[C@@H](C#N)C(=O)c1cn(C)nn1	306551400	345427296	/nfs/dbraw/zinc/42/72/96/345427296.db2.gz	AHFKEJFDTDZJPG-SSDOTTSWSA-N	0	0	192.222	0.794	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1cnn(C)n1	306551950	345427455	/nfs/dbraw/zinc/42/74/55/345427455.db2.gz	DBDZCRRCJPZDNP-VDTYLAMSSA-N	0	0	166.184	0.008	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1cncnc1	306552050	345427501	/nfs/dbraw/zinc/42/75/01/345427501.db2.gz	ANRYKDJZOGMNHD-XPUUQOCRSA-N	0	0	163.180	0.670	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1cnn(C)n1	306551946	345427531	/nfs/dbraw/zinc/42/75/31/345427531.db2.gz	DBDZCRRCJPZDNP-CAHLUQPWSA-N	0	0	166.184	0.008	10	30		ACEERN
C[C@H](C#N)[C@@H](O)c1cncnc1	306552047	345427533	/nfs/dbraw/zinc/42/75/33/345427533.db2.gz	ANRYKDJZOGMNHD-HTRCEHHLSA-N	0	0	163.180	0.670	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1cnn(C)n1	306551947	345427606	/nfs/dbraw/zinc/42/76/06/345427606.db2.gz	DBDZCRRCJPZDNP-FSPLSTOPSA-N	0	0	166.184	0.008	10	30		ACEERN
C=CCc1nnc(C)n1C	306551917	345427615	/nfs/dbraw/zinc/42/76/15/345427615.db2.gz	CYHBEHJXNXJKDG-UHFFFAOYSA-N	0	0	137.186	0.852	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1cncnc1	306552049	345427639	/nfs/dbraw/zinc/42/76/39/345427639.db2.gz	ANRYKDJZOGMNHD-SVRRBLITSA-N	0	0	163.180	0.670	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1cncnc1	306552048	345427656	/nfs/dbraw/zinc/42/76/56/345427656.db2.gz	ANRYKDJZOGMNHD-POYBYMJQSA-N	0	0	163.180	0.670	10	30		ACEERN
C[C@H](C#N)[C@@H](O)c1cnn(C)n1	306551948	345427666	/nfs/dbraw/zinc/42/76/66/345427666.db2.gz	DBDZCRRCJPZDNP-IYSWYEEDSA-N	0	0	166.184	0.008	10	30		ACEERN
C[C@@H]1C[C@@H]1CNNC1=CC(=O)CN1	306553484	345428915	/nfs/dbraw/zinc/42/89/15/345428915.db2.gz	BNAVYHRIXKMERO-RNFRBKRXSA-N	0	0	181.239	0.591	10	30		ACEERN
C[C@H]1C[C@@H]1CNNC1=CC(=O)CN1	306553482	345429013	/nfs/dbraw/zinc/42/90/13/345429013.db2.gz	BNAVYHRIXKMERO-NKWVEPMBSA-N	0	0	181.239	0.591	10	30		ACEERN
C[C@H]1C[C@H]1CNNC1=CC(=O)CN1	306553479	345429084	/nfs/dbraw/zinc/42/90/84/345429084.db2.gz	BNAVYHRIXKMERO-BQBZGAKWSA-N	0	0	181.239	0.591	10	30		ACEERN
COC(=O)Cc1cc(C#N)cnc1F	306553380	345429115	/nfs/dbraw/zinc/42/91/15/345429115.db2.gz	BGLBDWUXIFBNKK-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
COc1ncc(NCCC#N)cn1	306554340	345430021	/nfs/dbraw/zinc/43/00/21/345430021.db2.gz	BNCXSRQEOOZNRG-UHFFFAOYSA-N	0	0	178.195	0.811	10	30		ACEERN
CN(C)c1ccc([C@H](O)C=O)cn1	306554344	345430112	/nfs/dbraw/zinc/43/01/12/345430112.db2.gz	BNKADBDXXWPMDE-MRVPVSSYSA-N	0	0	180.207	0.380	10	30		ACEERN
C[C@H]1OCC[C@@]1(O)CCC=O	306554323	345430128	/nfs/dbraw/zinc/43/01/28/345430128.db2.gz	BMEBVWAKORAZJZ-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
CN(C)c1ccc([C@@H](O)C=O)cn1	306554345	345430139	/nfs/dbraw/zinc/43/01/39/345430139.db2.gz	BNKADBDXXWPMDE-QMMMGPOBSA-N	0	0	180.207	0.380	10	30		ACEERN
C[C@H]1OCC[C@]1(O)CCC=O	306554321	345430155	/nfs/dbraw/zinc/43/01/55/345430155.db2.gz	BMEBVWAKORAZJZ-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@@H]1OCC[C@@]1(O)CCC=O	306554325	345430158	/nfs/dbraw/zinc/43/01/58/345430158.db2.gz	BMEBVWAKORAZJZ-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@@H]1OCC[C@]1(O)CCC=O	306554322	345430160	/nfs/dbraw/zinc/43/01/60/345430160.db2.gz	BMEBVWAKORAZJZ-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
COCc1ccc(C(=O)NO)o1	306554571	345430232	/nfs/dbraw/zinc/43/02/32/345430232.db2.gz	HEOFGSQEPAQGRU-UHFFFAOYSA-N	0	0	171.152	0.545	10	30		ACEERN
CCO/N=C/c1ncc[nH]1	306555094	345430479	/nfs/dbraw/zinc/43/04/79/345430479.db2.gz	FVUDKJGAXDONLL-WEVVVXLNSA-N	0	0	139.158	0.780	10	30		ACEERN
CC(=O)N[C@H]1CCN(C(C)(C)C=O)C1	306556120	345431666	/nfs/dbraw/zinc/43/16/66/345431666.db2.gz	MJVRVUPNSBMLJN-VIFPVBQESA-N	0	0	198.266	0.174	10	30		ACEERN
CC(=O)N[C@@H]1CCN(C(C)(C)C=O)C1	306556119	345431725	/nfs/dbraw/zinc/43/17/25/345431725.db2.gz	MJVRVUPNSBMLJN-SECBINFHSA-N	0	0	198.266	0.174	10	30		ACEERN
O=C(CS)N1C[C@H]2C[C@H]2C1	306557024	345432248	/nfs/dbraw/zinc/43/22/48/345432248.db2.gz	NFMMKQUHCSWULC-OLQVQODUSA-N	0	0	157.238	0.395	10	30		ACEERN
C[C@H]1CC(=NN)C[C@@H](C)O1	306557097	345432767	/nfs/dbraw/zinc/43/27/67/345432767.db2.gz	MQWWZHNEBSYCPI-OLQVQODUSA-N	0	0	142.202	0.889	10	30		ACEERN
C[C@H]1CC(=NN)C[C@H](C)O1	306557099	345432769	/nfs/dbraw/zinc/43/27/69/345432769.db2.gz	MQWWZHNEBSYCPI-WDSKDSINSA-N	0	0	142.202	0.889	10	30		ACEERN
C[C@@H]1CC(=NN)C[C@@H](C)O1	306557098	345432792	/nfs/dbraw/zinc/43/27/92/345432792.db2.gz	MQWWZHNEBSYCPI-PHDIDXHHSA-N	0	0	142.202	0.889	10	30		ACEERN
C#CCN[S@@](=O)C1CCCC1	306557617	345432794	/nfs/dbraw/zinc/43/27/94/345432794.db2.gz	OEHGORHSVYJHFO-NSHDSACASA-N	0	0	171.265	0.816	10	30		ACEERN
C[C@@H]1CN(C(C)(C)C=O)CCC1=O	306557550	345432828	/nfs/dbraw/zinc/43/28/28/345432828.db2.gz	NURKMDJIAYQDPV-MRVPVSSYSA-N	0	0	183.251	0.875	10	30		ACEERN
C[C@H]1CN(C(C)(C)C=O)CCC1=O	306557551	345432832	/nfs/dbraw/zinc/43/28/32/345432832.db2.gz	NURKMDJIAYQDPV-QMMMGPOBSA-N	0	0	183.251	0.875	10	30		ACEERN
C#CCN[S@](=O)C1CCCC1	306557616	345432912	/nfs/dbraw/zinc/43/29/12/345432912.db2.gz	OEHGORHSVYJHFO-LLVKDONJSA-N	0	0	171.265	0.816	10	30		ACEERN
Cc1c[nH]cc1C(=O)NO	306557855	345433408	/nfs/dbraw/zinc/43/34/08/345433408.db2.gz	JQHLZYCCUGSOGN-UHFFFAOYSA-N	0	0	140.142	0.442	10	30		ACEERN
CC#CC[C@H](O)c1cnn(C)n1	306558107	345433915	/nfs/dbraw/zinc/43/39/15/345433915.db2.gz	JUBLDXSRPFPZQB-QMMMGPOBSA-N	0	0	165.196	0.262	10	30		ACEERN
CC#CC[C@@H](O)c1cnn(C)n1	306558106	345434031	/nfs/dbraw/zinc/43/40/31/345434031.db2.gz	JUBLDXSRPFPZQB-MRVPVSSYSA-N	0	0	165.196	0.262	10	30		ACEERN
COC1CCC(=NN)CC1	306558450	345434206	/nfs/dbraw/zinc/43/42/06/345434206.db2.gz	KHOXFJLIXZJXBN-UHFFFAOYSA-N	0	0	142.202	0.890	10	30		ACEERN
N#Cc1sc(N2CC(O)C2)cc1N	306558576	345434602	/nfs/dbraw/zinc/43/46/02/345434602.db2.gz	KQLWMIRPRJNCIL-UHFFFAOYSA-N	0	0	195.247	0.383	10	30		ACEERN
CNC(=O)[C@@H]1CCCN1C(C)(C)C=O	306558494	345434708	/nfs/dbraw/zinc/43/47/08/345434708.db2.gz	PJLOTMOJOFMRGU-QMMMGPOBSA-N	0	0	198.266	0.174	10	30		ACEERN
CNC(=O)[C@H]1CCCN1C(C)(C)C=O	306558493	345434781	/nfs/dbraw/zinc/43/47/81/345434781.db2.gz	PJLOTMOJOFMRGU-MRVPVSSYSA-N	0	0	198.266	0.174	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1cc(N)on1	306559912	345435627	/nfs/dbraw/zinc/43/56/27/345435627.db2.gz	MAWXPUIONKTCAH-LURJTMIESA-N	0	0	193.206	0.398	10	30		ACEERN
CN(O)C(=O)[C@](C)(N)C(F)(F)F	306559751	345435685	/nfs/dbraw/zinc/43/56/85/345435685.db2.gz	ATCKHQFGCZZCGU-BYPYZUCNSA-N	0	0	186.133	0.114	10	30		ACEERN
CN(O)C(=O)[C@@](C)(N)C(F)(F)F	306559753	345435841	/nfs/dbraw/zinc/43/58/41/345435841.db2.gz	ATCKHQFGCZZCGU-SCSAIBSYSA-N	0	0	186.133	0.114	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1cc(N)on1	306559913	345435857	/nfs/dbraw/zinc/43/58/57/345435857.db2.gz	MAWXPUIONKTCAH-ZCFIWIBFSA-N	0	0	193.206	0.398	10	30		ACEERN
C[S@@](=O)CCN1CCC[C@H]1C#N	306560780	345436701	/nfs/dbraw/zinc/43/67/01/345436701.db2.gz	BJQJMBCWSMPADJ-QPUJVOFHSA-N	0	0	186.280	0.353	10	30		ACEERN
COc1ccc(C(=O)N(C)O)c(N)c1	306560086	345436237	/nfs/dbraw/zinc/43/62/37/345436237.db2.gz	AYQLKNRXBXXVQO-UHFFFAOYSA-N	0	0	196.206	0.739	10	30		ACEERN
C=CCN1C(=O)N=C(N)C12CSC2	306560469	345436247	/nfs/dbraw/zinc/43/62/47/345436247.db2.gz	BCWOYDYBUSFCFU-UHFFFAOYSA-N	0	0	197.263	0.451	10	30		ACEERN
C[S@@](=O)CCN1CCC[C@@H]1C#N	306560777	345436650	/nfs/dbraw/zinc/43/66/50/345436650.db2.gz	BJQJMBCWSMPADJ-PRHODGIISA-N	0	0	186.280	0.353	10	30		ACEERN
CCOC(=O)c1cc(C#N)ncc1N	306560504	345436688	/nfs/dbraw/zinc/43/66/88/345436688.db2.gz	BEQJNQPQLFHSBD-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C[S@](=O)CCN1CCC[C@@H]1C#N	306560775	345436708	/nfs/dbraw/zinc/43/67/08/345436708.db2.gz	BJQJMBCWSMPADJ-PELKAZGASA-N	0	0	186.280	0.353	10	30		ACEERN
C[S@](=O)CCN1CCC[C@H]1C#N	306560781	345436741	/nfs/dbraw/zinc/43/67/41/345436741.db2.gz	BJQJMBCWSMPADJ-UFBFGSQYSA-N	0	0	186.280	0.353	10	30		ACEERN
CCC[C@H](OC)[C@@H](N)C#N	306561002	345437012	/nfs/dbraw/zinc/43/70/12/345437012.db2.gz	SJDUVUNVQFVXIG-BQBZGAKWSA-N	0	0	142.202	0.652	10	30		ACEERN
N#Cc1cccc(NC/C(N)=N\O)c1	306561315	345437051	/nfs/dbraw/zinc/43/70/51/345437051.db2.gz	SSJNONNKEHQDLS-UHFFFAOYSA-N	0	0	190.206	0.717	10	30		ACEERN
CCC[C@H](OC)[C@H](N)C#N	306561005	345437103	/nfs/dbraw/zinc/43/71/03/345437103.db2.gz	SJDUVUNVQFVXIG-RQJHMYQMSA-N	0	0	142.202	0.652	10	30		ACEERN
N#CCCN1C(=O)CCNC1=S	306561196	345437107	/nfs/dbraw/zinc/43/71/07/345437107.db2.gz	NGNHLAHLWWQJIX-UHFFFAOYSA-N	0	0	183.236	0.007	10	30		ACEERN
CCC[C@@H](OC)[C@@H](N)C#N	306561003	345437313	/nfs/dbraw/zinc/43/73/13/345437313.db2.gz	SJDUVUNVQFVXIG-NKWVEPMBSA-N	0	0	142.202	0.652	10	30		ACEERN
CCC[C@@H](OC)[C@H](N)C#N	306561004	345437335	/nfs/dbraw/zinc/43/73/35/345437335.db2.gz	SJDUVUNVQFVXIG-RNFRBKRXSA-N	0	0	142.202	0.652	10	30		ACEERN
C#CCONC1CCC1	306561950	345437785	/nfs/dbraw/zinc/43/77/85/345437785.db2.gz	TVSYOXMWAKQRMB-UHFFFAOYSA-N	0	0	125.171	0.693	10	30		ACEERN
CC(C)(C=O)N1CCO[C@@H](C#N)C1	306561576	345437810	/nfs/dbraw/zinc/43/78/10/345437810.db2.gz	SWBHCTYROWEOBM-QMMMGPOBSA-N	0	0	182.223	0.188	10	30		ACEERN
C[C@@H](C#N)NCC1=CCOCC1	306562296	345437964	/nfs/dbraw/zinc/43/79/64/345437964.db2.gz	CHOCMEGBKXRYFC-QMMMGPOBSA-N	0	0	166.224	0.835	10	30		ACEERN
C[C@H](C#N)NCC1=CCOCC1	306562295	345438079	/nfs/dbraw/zinc/43/80/79/345438079.db2.gz	CHOCMEGBKXRYFC-MRVPVSSYSA-N	0	0	166.224	0.835	10	30		ACEERN
CCn1ccnc1-n1cc(C#N)cn1	306562164	345438084	/nfs/dbraw/zinc/43/80/84/345438084.db2.gz	NYLMHUKDRBONDM-UHFFFAOYSA-N	0	0	187.206	0.960	10	30		ACEERN
C#C[C@H](CC)N1C(=O)[C@H]2CC[C@@H]2C1=O	306563788	345439448	/nfs/dbraw/zinc/43/94/48/345439448.db2.gz	DHFHABBHDIFRBW-VGMNWLOBSA-N	0	0	191.230	0.793	10	30		ACEERN
OC1CN(C/C=C/CS)C1	306563576	345439508	/nfs/dbraw/zinc/43/95/08/345439508.db2.gz	PQFDVSZUCBWBMK-OWOJBTEDSA-N	0	0	159.254	0.149	10	30		ACEERN
N#CC1(c2ccc3nnnn3n2)CC1	306563552	345439549	/nfs/dbraw/zinc/43/95/49/345439549.db2.gz	PODRIGKUTXVORK-UHFFFAOYSA-N	0	0	186.178	0.074	10	30		ACEERN
C#C[C@@H](CC)N1C(=O)[C@H]2CC[C@H]2C1=O	306563789	345439550	/nfs/dbraw/zinc/43/95/50/345439550.db2.gz	DHFHABBHDIFRBW-XHNCKOQMSA-N	0	0	191.230	0.793	10	30		ACEERN
C#C[C@H](CC)N1C(=O)[C@H]2CC[C@H]2C1=O	306563786	345439553	/nfs/dbraw/zinc/43/95/53/345439553.db2.gz	DHFHABBHDIFRBW-HLTSFMKQSA-N	0	0	191.230	0.793	10	30		ACEERN
C#C[C@H](CC)N1C(=O)[C@@H]2CC[C@H]2C1=O	306563787	345439593	/nfs/dbraw/zinc/43/95/93/345439593.db2.gz	DHFHABBHDIFRBW-IWSPIJDZSA-N	0	0	191.230	0.793	10	30		ACEERN
C#CCONCC#CC	306563818	345439610	/nfs/dbraw/zinc/43/96/10/345439610.db2.gz	DJLQJIMIHTZGLB-UHFFFAOYSA-N	0	0	123.155	0.164	10	30		ACEERN
C#CCCN1C[C@H](O)CC(F)(F)C1	306564213	345440136	/nfs/dbraw/zinc/44/01/36/345440136.db2.gz	WLOXENAERSNRKB-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
C#CCCN1C[C@@H](O)CC(F)(F)C1	306564214	345440223	/nfs/dbraw/zinc/44/02/23/345440223.db2.gz	WLOXENAERSNRKB-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
C=C1CCCN(C(=O)C(C)(C)O)C1	306564952	345441171	/nfs/dbraw/zinc/44/11/71/345441171.db2.gz	QVRNCBWSDLQSPP-UHFFFAOYSA-N	0	0	183.251	0.936	10	30		ACEERN
N/C(CC[C@H]1CCOC1)=N\O	306564738	345440970	/nfs/dbraw/zinc/44/09/70/345440970.db2.gz	DYMHNQPGKZPCNZ-LURJTMIESA-N	0	0	158.201	0.550	10	30		ACEERN
N/C(CC[C@@H]1CCOC1)=N\O	306564740	345441020	/nfs/dbraw/zinc/44/10/20/345441020.db2.gz	DYMHNQPGKZPCNZ-ZCFIWIBFSA-N	0	0	158.201	0.550	10	30		ACEERN
N#CC1(c2nccn3cnnc23)CC1	306565594	345441752	/nfs/dbraw/zinc/44/17/52/345441752.db2.gz	XYADHNUWMUQPAB-UHFFFAOYSA-N	0	0	185.190	0.679	10	30		ACEERN
CN(O)C(=O)c1ccc(N)c(F)c1	306565469	345441823	/nfs/dbraw/zinc/44/18/23/345441823.db2.gz	FLPQEGCYJDJNIU-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
C#CCN1CCOC[C@@H]1C(F)(F)F	306565895	345442408	/nfs/dbraw/zinc/44/24/08/345442408.db2.gz	YUMKEKMEWUMBHF-SSDOTTSWSA-N	0	0	193.168	0.883	10	30		ACEERN
CN(O)C(=O)c1cccc(F)c1N	306566070	345442301	/nfs/dbraw/zinc/44/23/01/345442301.db2.gz	FWWMLXJPVDFCTO-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
C#CCN1CCOC[C@H]1C(F)(F)F	306565896	345442605	/nfs/dbraw/zinc/44/26/05/345442605.db2.gz	YUMKEKMEWUMBHF-ZETCQYMHSA-N	0	0	193.168	0.883	10	30		ACEERN
O=C[C@@H](O)c1ccc[nH]1	306566558	345442869	/nfs/dbraw/zinc/44/28/69/345442869.db2.gz	ZVDZGSAQZLTTLN-ZCFIWIBFSA-N	0	0	125.127	0.247	10	30		ACEERN
C#CC(=O)N[C@H]1CSC1(C)C	306566590	345442931	/nfs/dbraw/zinc/44/29/31/345442931.db2.gz	ATWVAEAVPXDRMK-LURJTMIESA-N	0	0	169.249	0.630	10	30		ACEERN
O=C(NO)[C@@H]1C[C@H]1C1CC1	306566564	345442956	/nfs/dbraw/zinc/44/29/56/345442956.db2.gz	ZXCMFGLXCJNNEG-NTSWFWBYSA-N	0	0	141.170	0.538	10	30		ACEERN
O=C(NO)[C@H]1C[C@H]1C1CC1	306566567	345443019	/nfs/dbraw/zinc/44/30/19/345443019.db2.gz	ZXCMFGLXCJNNEG-WDSKDSINSA-N	0	0	141.170	0.538	10	30		ACEERN
C#CC(=O)N[C@@H](C)CC1CC1	306566582	345443031	/nfs/dbraw/zinc/44/30/31/345443031.db2.gz	AVEISCUGMRDXAT-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1CSC1(C)C	306566594	345443039	/nfs/dbraw/zinc/44/30/39/345443039.db2.gz	ATWVAEAVPXDRMK-ZCFIWIBFSA-N	0	0	169.249	0.630	10	30		ACEERN
O=C[C@H](O)c1ccc[nH]1	306566557	345443043	/nfs/dbraw/zinc/44/30/43/345443043.db2.gz	ZVDZGSAQZLTTLN-LURJTMIESA-N	0	0	125.127	0.247	10	30		ACEERN
Cc1nc(N2CCCN2)ccc1C#N	306567088	345443631	/nfs/dbraw/zinc/44/36/31/345443631.db2.gz	GPGFPQOSEYNLES-UHFFFAOYSA-N	0	0	188.234	0.976	10	30		ACEERN
C=CC(=O)Cc1csnn1	306567076	345443772	/nfs/dbraw/zinc/44/37/72/345443772.db2.gz	ZGMGXNBZHDAAEP-UHFFFAOYSA-N	0	0	154.194	0.836	10	30		ACEERN
C#CC(=O)NCCCC#N	306567781	345444259	/nfs/dbraw/zinc/44/42/59/345444259.db2.gz	IGRQYDRSMOMTAK-UHFFFAOYSA-N	0	0	136.154	0.040	10	30		ACEERN
C#Cc1cnc(NCC)cn1	306567285	345444122	/nfs/dbraw/zinc/44/41/22/345444122.db2.gz	BTFPUFIYHDTRNC-UHFFFAOYSA-N	0	0	147.181	0.890	10	30		ACEERN
O=C(NO)c1c[nH]cc(F)c1=O	306567883	345444686	/nfs/dbraw/zinc/44/46/86/345444686.db2.gz	IMNSYDPSTAGKDO-UHFFFAOYSA-N	0	0	172.115	0.045	10	30		ACEERN
N#Cc1cc(N[C@H]2C[C@@H]2CO)ncn1	306568990	345445913	/nfs/dbraw/zinc/44/59/13/345445913.db2.gz	VTYGCGLZFHYPIN-SVRRBLITSA-N	0	0	190.206	0.141	10	30		ACEERN
N#Cc1cc(N[C@@H]2C[C@H]2CO)ncn1	306568989	345445997	/nfs/dbraw/zinc/44/59/97/345445997.db2.gz	VTYGCGLZFHYPIN-POYBYMJQSA-N	0	0	190.206	0.141	10	30		ACEERN
N#Cc1cc(N[C@H]2C[C@H]2CO)ncn1	306568992	345445999	/nfs/dbraw/zinc/44/59/99/345445999.db2.gz	VTYGCGLZFHYPIN-XPUUQOCRSA-N	0	0	190.206	0.141	10	30		ACEERN
N#Cc1cc(N[C@@H]2C[C@@H]2CO)ncn1	306568987	345446031	/nfs/dbraw/zinc/44/60/31/345446031.db2.gz	VTYGCGLZFHYPIN-HTRCEHHLSA-N	0	0	190.206	0.141	10	30		ACEERN
C#CC(=O)N1CC(C)(COC)C1	306569418	345446421	/nfs/dbraw/zinc/44/64/21/345446421.db2.gz	WMILUIRHNQKYPT-UHFFFAOYSA-N	0	0	167.208	0.115	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CO[C@H](C)C1	306569630	345446480	/nfs/dbraw/zinc/44/64/80/345446480.db2.gz	XDOFQGKNGWGRJW-DJLDLDEBSA-N	0	0	182.219	0.976	10	30		ACEERN
N#Cc1cccc(CC(=O)NO)c1	306569935	345446563	/nfs/dbraw/zinc/44/65/63/345446563.db2.gz	MANONJCXXSKQRW-UHFFFAOYSA-N	0	0	176.175	0.606	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CO[C@@H](C)C1	306569631	345446574	/nfs/dbraw/zinc/44/65/74/345446574.db2.gz	XDOFQGKNGWGRJW-XHNCKOQMSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1CO[C@H](C)C1	306569632	345446668	/nfs/dbraw/zinc/44/66/68/345446668.db2.gz	XDOFQGKNGWGRJW-YIZRAAEISA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1CO[C@@H](C)C1	306569629	345446748	/nfs/dbraw/zinc/44/67/48/345446748.db2.gz	XDOFQGKNGWGRJW-CIUDSAMLSA-N	0	0	182.219	0.976	10	30		ACEERN
N#Cc1cnccc1N1CC(O)C1	306569734	345446781	/nfs/dbraw/zinc/44/67/81/345446781.db2.gz	LREPJJVYADUIBX-UHFFFAOYSA-N	0	0	175.191	0.134	10	30		ACEERN
N#CCNc1ncnc2n[nH]cc12	306570717	345448220	/nfs/dbraw/zinc/44/82/20/345448220.db2.gz	NNQCGMWRHDHQDJ-UHFFFAOYSA-N	0	0	174.167	0.288	10	30		ACEERN
C=C[C@H](C)ON[C@@H](C)CO	306571191	345448389	/nfs/dbraw/zinc/44/83/89/345448389.db2.gz	GUWYGQCFSFKYLB-BQBZGAKWSA-N	0	0	145.202	0.463	10	30		ACEERN
C=C[C@H](C)ON[C@H](C)CO	306571198	345448399	/nfs/dbraw/zinc/44/83/99/345448399.db2.gz	GUWYGQCFSFKYLB-RQJHMYQMSA-N	0	0	145.202	0.463	10	30		ACEERN
C#C[C@H](C)NCc1cocn1	306571013	345448420	/nfs/dbraw/zinc/44/84/20/345448420.db2.gz	NRQRWBOFAYOVRZ-ZETCQYMHSA-N	0	0	150.181	0.786	10	30		ACEERN
C=C[C@@H](C)ON[C@@H](C)CO	306571193	345448433	/nfs/dbraw/zinc/44/84/33/345448433.db2.gz	GUWYGQCFSFKYLB-NKWVEPMBSA-N	0	0	145.202	0.463	10	30		ACEERN
C=C[C@@H](C)ON[C@H](C)CO	306571196	345448767	/nfs/dbraw/zinc/44/87/67/345448767.db2.gz	GUWYGQCFSFKYLB-RNFRBKRXSA-N	0	0	145.202	0.463	10	30		ACEERN
C[C@](O)(CC=O)c1ccsn1	306572803	345449591	/nfs/dbraw/zinc/44/95/91/345449591.db2.gz	PKPGSCBVYNRFKI-ZETCQYMHSA-N	0	0	171.221	0.940	10	30		ACEERN
C[C@@](O)(CC=O)c1ccsn1	306572802	345449660	/nfs/dbraw/zinc/44/96/60/345449660.db2.gz	PKPGSCBVYNRFKI-SSDOTTSWSA-N	0	0	171.221	0.940	10	30		ACEERN
N#CC[C@H]1CCN([C@H]2CCOC2=O)C1	306572952	345450084	/nfs/dbraw/zinc/45/00/84/345450084.db2.gz	HFSZVXSFQXWJPZ-IUCAKERBSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@@H](C#N)CNc1ncc[nH]c1=O	306573263	345450139	/nfs/dbraw/zinc/45/01/39/345450139.db2.gz	QGSNSAMAVLISFC-LURJTMIESA-N	0	0	178.195	0.754	10	30		ACEERN
CC1(C)C[C@H](NCC#N)CO1	306573101	345450156	/nfs/dbraw/zinc/45/01/56/345450156.db2.gz	BCUHGBUBWCKVRR-ZETCQYMHSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H](C#N)CNc1ncc[nH]c1=O	306573264	345450187	/nfs/dbraw/zinc/45/01/87/345450187.db2.gz	QGSNSAMAVLISFC-ZCFIWIBFSA-N	0	0	178.195	0.754	10	30		ACEERN
CC1(C)C[C@@H](NCC#N)CO1	306573100	345450203	/nfs/dbraw/zinc/45/02/03/345450203.db2.gz	BCUHGBUBWCKVRR-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CC(=O)N[C@@H](C#N)C1CC1	306573214	345450205	/nfs/dbraw/zinc/45/02/05/345450205.db2.gz	PZRKZDCEBRRENB-ZETCQYMHSA-N	0	0	148.165	0.038	10	30		ACEERN
N#CC[C@H]1CCN([C@@H]2CCOC2=O)C1	306572951	345450221	/nfs/dbraw/zinc/45/02/21/345450221.db2.gz	HFSZVXSFQXWJPZ-DTWKUNHWSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC[C@@H]1CCN([C@@H]2CCOC2=O)C1	306572953	345450228	/nfs/dbraw/zinc/45/02/28/345450228.db2.gz	HFSZVXSFQXWJPZ-RKDXNWHRSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC[C@@H]1CCN([C@H]2CCOC2=O)C1	306572950	345450307	/nfs/dbraw/zinc/45/03/07/345450307.db2.gz	HFSZVXSFQXWJPZ-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CC(=O)N[C@H](C#N)C1CC1	306573213	345450329	/nfs/dbraw/zinc/45/03/29/345450329.db2.gz	PZRKZDCEBRRENB-SSDOTTSWSA-N	0	0	148.165	0.038	10	30		ACEERN
C=CC[C@@H](O)c1nnc(C)n1C	306574837	345451818	/nfs/dbraw/zinc/45/18/18/345451818.db2.gz	IUHCMFKRMNQPSY-SSDOTTSWSA-N	0	0	167.212	0.733	10	30		ACEERN
C=CC[C@H](O)c1nnc(C)n1C	306574838	345451852	/nfs/dbraw/zinc/45/18/52/345451852.db2.gz	IUHCMFKRMNQPSY-ZETCQYMHSA-N	0	0	167.212	0.733	10	30		ACEERN
N#CCNc1cnc(C#N)cn1	306575267	345452470	/nfs/dbraw/zinc/45/24/70/345452470.db2.gz	SEFMPCJKTKKGPF-UHFFFAOYSA-N	0	0	159.152	0.284	10	30		ACEERN
C[C@H](C#N)NC(=O)C(C)(C)C#N	306576477	345453588	/nfs/dbraw/zinc/45/35/88/345453588.db2.gz	TWHZRUIXQUGBQU-ZCFIWIBFSA-N	0	0	165.196	0.564	10	30		ACEERN
CC(C)(C)[C@H](C#N)CN1C[C@H](O)CO1	306576706	345453957	/nfs/dbraw/zinc/45/39/57/345453957.db2.gz	KOOIYVMZXXPFJH-BDAKNGLRSA-N	0	0	198.266	0.780	10	30		ACEERN
CC(C)(C)[C@@H](C#N)CN1C[C@H](O)CO1	306576708	345453975	/nfs/dbraw/zinc/45/39/75/345453975.db2.gz	KOOIYVMZXXPFJH-IUCAKERBSA-N	0	0	198.266	0.780	10	30		ACEERN
CC(C)(C)[C@H](C#N)CN1C[C@@H](O)CO1	306576709	345454190	/nfs/dbraw/zinc/45/41/90/345454190.db2.gz	KOOIYVMZXXPFJH-RKDXNWHRSA-N	0	0	198.266	0.780	10	30		ACEERN
CC(C)(C)[C@@H](C#N)CN1C[C@@H](O)CO1	306576707	345454209	/nfs/dbraw/zinc/45/42/09/345454209.db2.gz	KOOIYVMZXXPFJH-DTWKUNHWSA-N	0	0	198.266	0.780	10	30		ACEERN
C/C(=N/N)c1cc(O)cc(O)c1	306576913	345454370	/nfs/dbraw/zinc/45/43/70/345454370.db2.gz	UIEMPUUEVGDOPH-YHYXMXQVSA-N	0	0	166.180	0.781	10	30		ACEERN
N#C[C@@H](CN1CCC(O)CC1)C1CC1	306577300	345454670	/nfs/dbraw/zinc/45/46/70/345454670.db2.gz	LCWUWHALTVTWQA-JTQLQIEISA-N	0	0	194.278	0.993	10	30		ACEERN
N#C[C@H](CN1CCC(O)CC1)C1CC1	306577301	345454845	/nfs/dbraw/zinc/45/48/45/345454845.db2.gz	LCWUWHALTVTWQA-SNVBAGLBSA-N	0	0	194.278	0.993	10	30		ACEERN
CC(C)[C@@H](C#N)Cn1cnc(C#N)n1	306577451	345454849	/nfs/dbraw/zinc/45/48/49/345454849.db2.gz	LHEJJRWUTRVHAM-QMMMGPOBSA-N	0	0	189.222	0.946	10	30		ACEERN
CC(C)[C@H](C#N)Cn1cnc(C#N)n1	306577449	345454899	/nfs/dbraw/zinc/45/48/99/345454899.db2.gz	LHEJJRWUTRVHAM-MRVPVSSYSA-N	0	0	189.222	0.946	10	30		ACEERN
C#C[C@@](C)(CC)Nc1nnnn1C	306578304	345455787	/nfs/dbraw/zinc/45/57/87/345455787.db2.gz	MBZVDECOBHZCMW-QMMMGPOBSA-N	0	0	179.227	0.424	10	30		ACEERN
C#C[C@](C)(CC)Nc1nnnn1C	306578303	345455955	/nfs/dbraw/zinc/45/59/55/345455955.db2.gz	MBZVDECOBHZCMW-MRVPVSSYSA-N	0	0	179.227	0.424	10	30		ACEERN
N#CCNC(=O)[C@H]1C=CCCC1	306579458	345456767	/nfs/dbraw/zinc/45/67/67/345456767.db2.gz	XFFKMRYLACXIFG-QMMMGPOBSA-N	0	0	164.208	0.982	10	30		ACEERN
N#CCNC(=O)[C@@H]1C=CCCC1	306579457	345456782	/nfs/dbraw/zinc/45/67/82/345456782.db2.gz	XFFKMRYLACXIFG-MRVPVSSYSA-N	0	0	164.208	0.982	10	30		ACEERN
N/N=C/c1ccccc1C(N)=O	306579469	345456794	/nfs/dbraw/zinc/45/67/94/345456794.db2.gz	XFTSQKZIJQPSRS-VZUCSPMQSA-N	0	0	163.180	0.078	10	30		ACEERN
N#C[C@@H](CN1C[C@H](O)CO1)C1CC1	306579409	345456850	/nfs/dbraw/zinc/45/68/50/345456850.db2.gz	NGXZYLLXAXPAOH-IUCAKERBSA-N	0	0	182.223	0.144	10	30		ACEERN
N#C[C@H](CN1C[C@H](O)CO1)C1CC1	306579408	345456911	/nfs/dbraw/zinc/45/69/11/345456911.db2.gz	NGXZYLLXAXPAOH-BDAKNGLRSA-N	0	0	182.223	0.144	10	30		ACEERN
CCNC1(C#N)CSC1	306580667	345457712	/nfs/dbraw/zinc/45/77/12/345457712.db2.gz	NZEMVPNOJMBZPV-UHFFFAOYSA-N	0	0	142.227	0.605	10	30		ACEERN
C=C(C)CON1CC(=O)CC1=O	306580723	345457756	/nfs/dbraw/zinc/45/77/56/345457756.db2.gz	OCEQOSXYFANWFS-UHFFFAOYSA-N	0	0	169.180	0.296	10	30		ACEERN
C=CCNC(=S)Nc1cnn(C)c1	306580523	345457778	/nfs/dbraw/zinc/45/77/78/345457778.db2.gz	YPTPKPBQEVTIBS-UHFFFAOYSA-N	0	0	196.279	0.893	10	30		ACEERN
N#CCCCN1C(=O)[C@H]2CC[C@H]2C1=O	306581379	345458219	/nfs/dbraw/zinc/45/82/19/345458219.db2.gz	PPUDKPACRFKNEZ-OCAPTIKFSA-N	0	0	192.218	0.685	10	30		ACEERN
O=c1[nH]ncn1N=Cc1cccs1	306581309	345458394	/nfs/dbraw/zinc/45/83/94/345458394.db2.gz	ZLVQCMKTTAZCGF-RUDMXATFSA-N	0	0	194.219	0.515	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N(C)O	306581007	345458402	/nfs/dbraw/zinc/45/84/02/345458402.db2.gz	OISBFTMQWRQTFQ-ZETCQYMHSA-N	0	0	156.185	0.774	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N(C)O	306581006	345458428	/nfs/dbraw/zinc/45/84/28/345458428.db2.gz	OISBFTMQWRQTFQ-SSDOTTSWSA-N	0	0	156.185	0.774	10	30		ACEERN
N/C(CN[C@H]1CCCC1(F)F)=N\O	306581510	345458819	/nfs/dbraw/zinc/45/88/19/345458819.db2.gz	OSWSTRSVGCQDPJ-YFKPBYRVSA-N	0	0	193.197	0.510	10	30		ACEERN
N/C(CN[C@@H]1CCCC1(F)F)=N\O	306581509	345458822	/nfs/dbraw/zinc/45/88/22/345458822.db2.gz	OSWSTRSVGCQDPJ-RXMQYKEDSA-N	0	0	193.197	0.510	10	30		ACEERN
C#CC(=O)NCc1cscn1	306582205	345459269	/nfs/dbraw/zinc/45/92/69/345459269.db2.gz	BZBDVBJHDOXROO-UHFFFAOYSA-N	0	0	166.205	0.393	10	30		ACEERN
C#CCNC(=S)N[C@H]1CCO[C@@H]1C	306582594	345459925	/nfs/dbraw/zinc/45/99/25/345459925.db2.gz	CLIFQVSVCWNPAO-SFYZADRCSA-N	0	0	198.291	0.261	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CCO[C@H]1C	306582592	345460016	/nfs/dbraw/zinc/46/00/16/345460016.db2.gz	CLIFQVSVCWNPAO-JGVFFNPUSA-N	0	0	198.291	0.261	10	30		ACEERN
C#CCNC(=S)N[C@H]1CCO[C@H]1C	306582596	345460035	/nfs/dbraw/zinc/46/00/35/345460035.db2.gz	CLIFQVSVCWNPAO-YUMQZZPRSA-N	0	0	198.291	0.261	10	30		ACEERN
C#CC(=O)N[C@]1(C)CCCOC1	306583681	345460302	/nfs/dbraw/zinc/46/03/02/345460302.db2.gz	JCGSXQMLFXEFMY-SECBINFHSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CC(=O)N[C@@]1(C)CCCOC1	306583682	345460618	/nfs/dbraw/zinc/46/06/18/345460618.db2.gz	JCGSXQMLFXEFMY-VIFPVBQESA-N	0	0	167.208	0.305	10	30		ACEERN
C=C[C@@H](C)ON1CCC(=O)C1	306583802	345461087	/nfs/dbraw/zinc/46/10/87/345461087.db2.gz	PWLAKTKBXMUCIA-SSDOTTSWSA-N	0	0	155.197	0.767	10	30		ACEERN
C=C[C@H](C)ON1CCC(=O)C1	306583803	345461106	/nfs/dbraw/zinc/46/11/06/345461106.db2.gz	PWLAKTKBXMUCIA-ZETCQYMHSA-N	0	0	155.197	0.767	10	30		ACEERN
CN(O)C(=O)c1ccc(F)cc1N	306584943	345461946	/nfs/dbraw/zinc/46/19/46/345461946.db2.gz	QLVDCYYIBIDTPF-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
O=C1C=C(NCc2c[nH]c(=O)[nH]2)CC1	306584927	345461970	/nfs/dbraw/zinc/46/19/70/345461970.db2.gz	GXCNLWUFGICSQQ-UHFFFAOYSA-N	0	0	193.206	0.039	10	30		ACEERN
O=C(CS)N[C@H]1C[C@@H]2C[C@@H]2C1	306585742	345462611	/nfs/dbraw/zinc/46/26/11/345462611.db2.gz	QYQDVPPEFRSVDT-KVSKUHBBSA-N	0	0	171.265	0.831	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CC#N)C1	306586577	345463020	/nfs/dbraw/zinc/46/30/20/345463020.db2.gz	UFRZXZOGVPQDAB-JGVFFNPUSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](CC#N)C1	306586579	345463104	/nfs/dbraw/zinc/46/31/04/345463104.db2.gz	UFRZXZOGVPQDAB-YUMQZZPRSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](CC#N)C1	306586578	345463300	/nfs/dbraw/zinc/46/33/00/345463300.db2.gz	UFRZXZOGVPQDAB-SFYZADRCSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](CC#N)C1	306586576	345463337	/nfs/dbraw/zinc/46/33/37/345463337.db2.gz	UFRZXZOGVPQDAB-HTQZYQBOSA-N	0	0	182.223	0.695	10	30		ACEERN
Cc1ccc(CN/C(N)=N/O)nc1	306586885	345463868	/nfs/dbraw/zinc/46/38/68/345463868.db2.gz	RRHCMLAWKHTKNN-UHFFFAOYSA-N	0	0	180.211	0.184	10	30		ACEERN
C[S@](=O)CCn1cccc1C#N	306587170	345464381	/nfs/dbraw/zinc/46/43/81/345464381.db2.gz	RYVPGOTYRZWLLD-LBPRGKRZSA-N	0	0	182.248	0.738	10	30		ACEERN
C[S@@](=O)CCn1cccc1C#N	306587169	345464607	/nfs/dbraw/zinc/46/46/07/345464607.db2.gz	RYVPGOTYRZWLLD-GFCCVEGCSA-N	0	0	182.248	0.738	10	30		ACEERN
N#Cc1ccc(N[C@@H]2C[C@H]2CO)nc1	306587511	345464624	/nfs/dbraw/zinc/46/46/24/345464624.db2.gz	MLPSFWWJHKKUDC-DTWKUNHWSA-N	0	0	189.218	0.746	10	30		ACEERN
CN(O)C(=O)C1(C#N)CC1	306587415	345464632	/nfs/dbraw/zinc/46/46/32/345464632.db2.gz	SHEGVKPTSBPPAA-UHFFFAOYSA-N	0	0	140.142	0.138	10	30		ACEERN
N#CC1(C(=O)NCc2cocn2)CC1	306588343	345464978	/nfs/dbraw/zinc/46/49/78/345464978.db2.gz	SZSLPZXVXHSHPO-UHFFFAOYSA-N	0	0	191.190	0.595	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@@H]1CCCO1	306588403	345465044	/nfs/dbraw/zinc/46/50/44/345465044.db2.gz	NJFNMOLWEAJHMV-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#Cc1ccnn1CCC1(O)CC1	306588218	345465062	/nfs/dbraw/zinc/46/50/62/345465062.db2.gz	AKOCQVORHJKUHB-UHFFFAOYSA-N	0	0	176.219	0.779	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@@H]1CCCO1	306588404	345465072	/nfs/dbraw/zinc/46/50/72/345465072.db2.gz	NJFNMOLWEAJHMV-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C=C(C)[C@@H]1OCC[C@H]1C(=O)NC	306588323	345465074	/nfs/dbraw/zinc/46/50/74/345465074.db2.gz	SYTXHLYCKGOMSA-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@H]1CCCO1	306588402	345465140	/nfs/dbraw/zinc/46/51/40/345465140.db2.gz	NJFNMOLWEAJHMV-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C=C(C)[C@H]1OCC[C@@H]1C(=O)NC	306588322	345465146	/nfs/dbraw/zinc/46/51/46/345465146.db2.gz	SYTXHLYCKGOMSA-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC	306588324	345465149	/nfs/dbraw/zinc/46/51/49/345465149.db2.gz	SYTXHLYCKGOMSA-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@H]1CCCO1	306588401	345465213	/nfs/dbraw/zinc/46/52/13/345465213.db2.gz	NJFNMOLWEAJHMV-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
Cc1ncc(CN[C@@H](C)C#N)o1	306588639	345465623	/nfs/dbraw/zinc/46/56/23/345465623.db2.gz	TVNFKFOAMRREAV-LURJTMIESA-N	0	0	165.196	0.985	10	30		ACEERN
Cc1ncc(CN[C@H](C)C#N)o1	306588640	345465704	/nfs/dbraw/zinc/46/57/04/345465704.db2.gz	TVNFKFOAMRREAV-ZCFIWIBFSA-N	0	0	165.196	0.985	10	30		ACEERN
C=C(C)CON1CCC(=O)C1=O	306588659	345465757	/nfs/dbraw/zinc/46/57/57/345465757.db2.gz	TWJGSEAPJZVIQK-UHFFFAOYSA-N	0	0	169.180	0.296	10	30		ACEERN
CC(C)[C@H](C#N)CN1C(=O)CNC1=O	306589818	345467102	/nfs/dbraw/zinc/46/71/02/345467102.db2.gz	XKWBAEVFUYJOLX-SSDOTTSWSA-N	0	0	195.222	0.334	10	30		ACEERN
CC(C)[C@@H](C#N)CN1C(=O)CNC1=O	306589819	345467169	/nfs/dbraw/zinc/46/71/69/345467169.db2.gz	XKWBAEVFUYJOLX-ZETCQYMHSA-N	0	0	195.222	0.334	10	30		ACEERN
C=CC(=O)c1ncnn1C	306591039	345468135	/nfs/dbraw/zinc/46/81/35/345468135.db2.gz	PWHJSEZJRUFWOQ-UHFFFAOYSA-N	0	0	137.142	0.184	10	30		ACEERN
CN(O)C(=O)c1cnc(Cl)nc1	306590638	345468285	/nfs/dbraw/zinc/46/82/85/345468285.db2.gz	VDTDOJMFHUCEME-UHFFFAOYSA-N	0	0	187.586	0.591	10	30		ACEERN
Cc1cc(=O)c(C(=O)N(C)O)c[nH]1	306591394	345468811	/nfs/dbraw/zinc/46/88/11/345468811.db2.gz	VNSVMAICMGNCDP-UHFFFAOYSA-N	0	0	182.179	0.557	10	30		ACEERN
C#CCNC(=O)c1ccc(C)nn1	306592154	345469329	/nfs/dbraw/zinc/46/93/29/345469329.db2.gz	WDPSLPIGSDBTBY-UHFFFAOYSA-N	0	0	175.191	0.148	10	30		ACEERN
N#C[C@@H](N)CN1CCC(F)(F)C1	306592337	345469581	/nfs/dbraw/zinc/46/95/81/345469581.db2.gz	QVDVGHGUGSRJHQ-ZCFIWIBFSA-N	0	0	175.182	0.178	10	30		ACEERN
N#C[C@H](N)CN1CCC(F)(F)C1	306592336	345469695	/nfs/dbraw/zinc/46/96/95/345469695.db2.gz	QVDVGHGUGSRJHQ-LURJTMIESA-N	0	0	175.182	0.178	10	30		ACEERN
C[C@@H](O)C(=O)N[C@@H]1CCC[C@H]1C#N	306592376	345469795	/nfs/dbraw/zinc/46/97/95/345469795.db2.gz	QZRORHLFMLRJLT-GJMOJQLCSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](O)C(=O)N[C@@H]1CCC[C@@H]1C#N	306592374	345469818	/nfs/dbraw/zinc/46/98/18/345469818.db2.gz	QZRORHLFMLRJLT-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](O)C(=O)N[C@H]1CCC[C@H]1C#N	306592375	345469822	/nfs/dbraw/zinc/46/98/22/345469822.db2.gz	QZRORHLFMLRJLT-CSMHCCOUSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](O)C(=O)N[C@H]1CCC[C@@H]1C#N	306592377	345469849	/nfs/dbraw/zinc/46/98/49/345469849.db2.gz	QZRORHLFMLRJLT-PRJMDXOYSA-N	0	0	182.223	0.176	10	30		ACEERN
CC(C)(C)C#CCN1C[C@H](O)CO1	306592983	345470283	/nfs/dbraw/zinc/47/02/83/345470283.db2.gz	DKWLEDNTTSEOFD-VIFPVBQESA-N	0	0	183.251	0.644	10	30		ACEERN
CSc1ccc(/C(N)=N/O)nn1	306593195	345470509	/nfs/dbraw/zinc/47/05/09/345470509.db2.gz	ADDBIVPIGPICLM-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
N#CCON=C(N)c1ccsc1	306593624	345470802	/nfs/dbraw/zinc/47/08/02/345470802.db2.gz	DRVKNWOOWYNCGM-UHFFFAOYSA-N	0	0	181.220	0.909	10	30		ACEERN
COC(=O)c1ccc(C#N)c(N)n1	306593692	345470804	/nfs/dbraw/zinc/47/08/04/345470804.db2.gz	DZHSNMXPYCTKFE-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C=CCN1CSC[C@@H]1C(N)=O	306593490	345470872	/nfs/dbraw/zinc/47/08/72/345470872.db2.gz	DEWJHCSPTAAXIJ-ZCFIWIBFSA-N	0	0	172.253	0.033	10	30		ACEERN
C=CCN1CSC[C@H]1C(N)=O	306593489	345470908	/nfs/dbraw/zinc/47/09/08/345470908.db2.gz	DEWJHCSPTAAXIJ-LURJTMIESA-N	0	0	172.253	0.033	10	30		ACEERN
CCON(C)CC#N	306593363	345470929	/nfs/dbraw/zinc/47/09/29/345470929.db2.gz	WZRHTTMVZLNPDM-UHFFFAOYSA-N	0	0	114.148	0.393	10	30		ACEERN
C#CC(=O)NOCCSC	306594240	345471328	/nfs/dbraw/zinc/47/13/28/345471328.db2.gz	FEGGUWRRQWGOPG-UHFFFAOYSA-N	0	0	159.210	0.030	10	30		ACEERN
CCOC(=O)c1cc(N)nc(C#N)c1	306594285	345471213	/nfs/dbraw/zinc/47/12/13/345471213.db2.gz	FJXCEIBDNOQBJG-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CCOC(=O)c1cnc(N)c(C#N)c1	306594314	345471385	/nfs/dbraw/zinc/47/13/85/345471385.db2.gz	FOBABHLZUKWDSP-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C[S@](=O)CCn1cc(C#N)cn1	306595242	345471704	/nfs/dbraw/zinc/47/17/04/345471704.db2.gz	XSZYVJXWBSTWAM-LBPRGKRZSA-N	0	0	183.236	0.133	10	30		ACEERN
C[S@@](=O)CCn1cc(C#N)cn1	306595241	345471951	/nfs/dbraw/zinc/47/19/51/345471951.db2.gz	XSZYVJXWBSTWAM-GFCCVEGCSA-N	0	0	183.236	0.133	10	30		ACEERN
Cn1ncc(Cl)c1[C@@H](O)CC=O	306595352	345471979	/nfs/dbraw/zinc/47/19/79/345471979.db2.gz	KQSVKMGAZYYQIX-LURJTMIESA-N	0	0	188.614	0.696	10	30		ACEERN
Cn1ncc(Cl)c1[C@H](O)CC=O	306595353	345472007	/nfs/dbraw/zinc/47/20/07/345472007.db2.gz	KQSVKMGAZYYQIX-ZCFIWIBFSA-N	0	0	188.614	0.696	10	30		ACEERN
CCCNC1(C#N)CSC1	306594755	345472029	/nfs/dbraw/zinc/47/20/29/345472029.db2.gz	XMWXALIZSRFYRW-UHFFFAOYSA-N	0	0	156.254	0.995	10	30		ACEERN
CN(O)C(=O)c1cccnc1F	306596028	345472538	/nfs/dbraw/zinc/47/25/38/345472538.db2.gz	YJJRACRLNBZLBI-UHFFFAOYSA-N	0	0	170.143	0.682	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)CC#N	306596719	345472863	/nfs/dbraw/zinc/47/28/63/345472863.db2.gz	VRDCANYYDLUNGU-LURJTMIESA-N	0	0	170.212	0.176	10	30		ACEERN
C[C@@H](O)C(C)(C)NC(=O)CC#N	306596720	345473084	/nfs/dbraw/zinc/47/30/84/345473084.db2.gz	VRDCANYYDLUNGU-ZCFIWIBFSA-N	0	0	170.212	0.176	10	30		ACEERN
N#Cc1nccnc1N[C@@H]1C[C@H]1CO	306597505	345474137	/nfs/dbraw/zinc/47/41/37/345474137.db2.gz	WMTOLIDVPVSUNH-NKWVEPMBSA-N	0	0	190.206	0.141	10	30		ACEERN
C=CCn1cnc(C(N)=O)c1	306598089	345474598	/nfs/dbraw/zinc/47/45/98/345474598.db2.gz	FYOYCOOYBYFPCW-UHFFFAOYSA-N	0	0	151.169	0.168	10	30		ACEERN
CS/C=C/C(=O)N[C@H](C)C#N	306598105	345474625	/nfs/dbraw/zinc/47/46/25/345474625.db2.gz	OVWPSFCNZZWSBN-FCJGRKLLSA-N	0	0	170.237	0.891	10	30		ACEERN
C[C@@H]1NC[C@H](C#N)OC1(C)C	306618085	345491080	/nfs/dbraw/zinc/49/10/80/345491080.db2.gz	RWXQBLJKISLRNG-BQBZGAKWSA-N	0	0	154.213	0.665	10	30		ACEERN
CC#C[C@H](O)c1ccn(C)n1	306598420	345474680	/nfs/dbraw/zinc/47/46/80/345474680.db2.gz	GBUZULDEUKYZDV-QMMMGPOBSA-N	0	0	150.181	0.477	10	30		ACEERN
COC(=O)Cc1ccc(N)c(C#N)n1	306598005	345474731	/nfs/dbraw/zinc/47/47/31/345474731.db2.gz	FTFAGXDFLMTAMK-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CCOC(=O)c1c(C#N)ccnc1N	306598063	345474772	/nfs/dbraw/zinc/47/47/72/345474772.db2.gz	FWZZXWZVHPVZNP-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CC#C[C@@H](O)c1ccn(C)n1	306598412	345474817	/nfs/dbraw/zinc/47/48/17/345474817.db2.gz	GBUZULDEUKYZDV-MRVPVSSYSA-N	0	0	150.181	0.477	10	30		ACEERN
CC(=O)/C=C/c1cn(C)nn1	306598705	345475062	/nfs/dbraw/zinc/47/50/62/345475062.db2.gz	QLACCABJGYXJLX-ONEGZZNKSA-N	0	0	151.169	0.417	10	30		ACEERN
CCc1cnccc1C(=O)NO	306598910	345475241	/nfs/dbraw/zinc/47/52/41/345475241.db2.gz	GUFISRVDVVMIIU-UHFFFAOYSA-N	0	0	166.180	0.763	10	30		ACEERN
C#CCNC(=S)N[C@H]1CCCOC1	306599353	345475592	/nfs/dbraw/zinc/47/55/92/345475592.db2.gz	YHZJEMDCWGDVAL-QMMMGPOBSA-N	0	0	198.291	0.263	10	30		ACEERN
Cc1cncc(N)c1C#N	306599482	345476002	/nfs/dbraw/zinc/47/60/02/345476002.db2.gz	HNNLCLUNALKACL-UHFFFAOYSA-N	0	0	133.154	0.844	10	30		ACEERN
c1snnc1[C@@H]1CO1	306600042	345476272	/nfs/dbraw/zinc/47/62/72/345476272.db2.gz	ILASNYRKGHAAIV-BYPYZUCNSA-N	0	0	128.156	0.609	10	30		ACEERN
c1snnc1[C@H]1CO1	306600043	345476345	/nfs/dbraw/zinc/47/63/45/345476345.db2.gz	ILASNYRKGHAAIV-SCSAIBSYSA-N	0	0	128.156	0.609	10	30		ACEERN
C#CCCC(=O)N1CCC1	306600318	345476519	/nfs/dbraw/zinc/47/65/19/345476519.db2.gz	ZPHWTTOYYHGODY-UHFFFAOYSA-N	0	0	137.182	0.632	10	30		ACEERN
C#CCNC(=O)C1=CCC1	306600608	345476716	/nfs/dbraw/zinc/47/67/16/345476716.db2.gz	ZWEHSMDNRHQZPV-UHFFFAOYSA-N	0	0	135.166	0.456	10	30		ACEERN
C[C@@H](NCC#N)c1ccon1	306601384	345477462	/nfs/dbraw/zinc/47/74/62/345477462.db2.gz	UOZRFVDXPAHCHO-ZCFIWIBFSA-N	0	0	151.169	0.849	10	30		ACEERN
C[C@H](NCC#N)c1ccon1	306601382	345477584	/nfs/dbraw/zinc/47/75/84/345477584.db2.gz	UOZRFVDXPAHCHO-LURJTMIESA-N	0	0	151.169	0.849	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H]1CCO	306602283	345477868	/nfs/dbraw/zinc/47/78/68/345477868.db2.gz	VTNQTJSVUUMYQV-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H]1CCO	306602286	345477880	/nfs/dbraw/zinc/47/78/80/345477880.db2.gz	VTNQTJSVUUMYQV-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
C=C(Cl)C(=O)NCCC#N	306602198	345478011	/nfs/dbraw/zinc/47/80/11/345478011.db2.gz	CUJOLROTFUAHNT-UHFFFAOYSA-N	0	0	158.588	0.769	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H]1CCO	306602285	345478042	/nfs/dbraw/zinc/47/80/42/345478042.db2.gz	VTNQTJSVUUMYQV-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@@H](C#N)N1CCC(=O)C1	306602206	345478093	/nfs/dbraw/zinc/47/80/93/345478093.db2.gz	CUWKKTIKDRGZBJ-ZETCQYMHSA-N	0	0	152.197	0.563	10	30		ACEERN
COC(=O)Cc1ccnc(C#N)c1N	306602307	345478106	/nfs/dbraw/zinc/47/81/06/345478106.db2.gz	KXCFIEAWYUNMQJ-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H]1CCO	306602284	345478174	/nfs/dbraw/zinc/47/81/74/345478174.db2.gz	VTNQTJSVUUMYQV-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
CC[C@H](C#N)N1CCC(=O)C1	306602205	345478181	/nfs/dbraw/zinc/47/81/81/345478181.db2.gz	CUWKKTIKDRGZBJ-SSDOTTSWSA-N	0	0	152.197	0.563	10	30		ACEERN
CCOC(=O)c1cc(N)c(C#N)cn1	306603707	345479056	/nfs/dbraw/zinc/47/90/56/345479056.db2.gz	MTWAXCJZEYNUKU-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CN1CC[C@H](n2cc(C#N)cn2)C1=O	306603133	345479214	/nfs/dbraw/zinc/47/92/14/345479214.db2.gz	WTZVFKNWEOSIKU-QMMMGPOBSA-N	0	0	190.206	0.158	10	30		ACEERN
CN1CC[C@@H](n2cc(C#N)cn2)C1=O	306603132	345479245	/nfs/dbraw/zinc/47/92/45/345479245.db2.gz	WTZVFKNWEOSIKU-MRVPVSSYSA-N	0	0	190.206	0.158	10	30		ACEERN
O=C1C=C(NCc2csnn2)CC1	306603862	345479610	/nfs/dbraw/zinc/47/96/10/345479610.db2.gz	DRJMRYCSCQUSPM-UHFFFAOYSA-N	0	0	195.247	0.875	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1COC(C)(C)C1	306604088	345479647	/nfs/dbraw/zinc/47/96/47/345479647.db2.gz	DVGXXGMOISIQNW-YUMQZZPRSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1COC(C)(C)C1	306604086	345479665	/nfs/dbraw/zinc/47/96/65/345479665.db2.gz	DVGXXGMOISIQNW-SFYZADRCSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CCOC(=O)[C@H]1CCC[C@H]1O	306604668	345480003	/nfs/dbraw/zinc/48/00/03/345480003.db2.gz	OTDQPWUCYRXOPS-JGVFFNPUSA-N	0	0	168.192	0.324	10	30		ACEERN
COC(=O)c1cc(N)c(N)c(C#N)c1	306604454	345480006	/nfs/dbraw/zinc/48/00/06/345480006.db2.gz	ODKCXGVLGALFPS-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
CN1CC(Nc2ccc(C#N)cn2)C1	306604519	345480100	/nfs/dbraw/zinc/48/01/00/345480100.db2.gz	ZCNSNGPBMQULSO-UHFFFAOYSA-N	0	0	188.234	0.679	10	30		ACEERN
C#CCOC(=O)[C@H]1CCC[C@@H]1O	306604670	345480296	/nfs/dbraw/zinc/48/02/96/345480296.db2.gz	OTDQPWUCYRXOPS-YUMQZZPRSA-N	0	0	168.192	0.324	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCC[C@@H]1O	306604669	345480398	/nfs/dbraw/zinc/48/03/98/345480398.db2.gz	OTDQPWUCYRXOPS-SFYZADRCSA-N	0	0	168.192	0.324	10	30		ACEERN
COC(=O)c1cc(C#N)c(N)cn1	306605641	345480610	/nfs/dbraw/zinc/48/06/10/345480610.db2.gz	QCPXPVJRJZYGDW-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COc1cnc(N)cc1C#N	306605618	345480816	/nfs/dbraw/zinc/48/08/16/345480816.db2.gz	QAPJDANWVOPYFJ-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
N#C[C@]1([C@@H]2CCC[C@@H]2O)CCCN1	306606139	345480932	/nfs/dbraw/zinc/48/09/32/345480932.db2.gz	QWEDZAMLGIMXQP-UTLUCORTSA-N	0	0	180.251	0.793	10	30		ACEERN
CCOC(=O)c1cc(N)ncc1C#N	306606532	345480955	/nfs/dbraw/zinc/48/09/55/345480955.db2.gz	RPITYQBMQGFNES-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
N#C[C@]1([C@H]2CCC[C@@H]2O)CCCN1	306606138	345480973	/nfs/dbraw/zinc/48/09/73/345480973.db2.gz	QWEDZAMLGIMXQP-GUBZILKMSA-N	0	0	180.251	0.793	10	30		ACEERN
COC(=O)Cc1c(N)ccnc1C#N	306606219	345480988	/nfs/dbraw/zinc/48/09/88/345480988.db2.gz	RIJHQKPAOHNMCP-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
COC(=O)c1ccc(N)c(N)c1C#N	306605777	345481000	/nfs/dbraw/zinc/48/10/00/345481000.db2.gz	QIGXXPHAVIQWMC-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
N#C[C@]1([C@@H]2CCC[C@H]2O)CCCN1	306606137	345481094	/nfs/dbraw/zinc/48/10/94/345481094.db2.gz	QWEDZAMLGIMXQP-BBBLOLIVSA-N	0	0	180.251	0.793	10	30		ACEERN
C[C@@H]1CC[C@@H](O)CN1CCC#N	306606215	345481102	/nfs/dbraw/zinc/48/11/02/345481102.db2.gz	RHUKTVOKFYZZFT-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
C#CCOC(=O)N1CCC[C@@](C)(O)C1	306605870	345481162	/nfs/dbraw/zinc/48/11/62/345481162.db2.gz	GOQNYQNQWDRGIY-SNVBAGLBSA-N	0	0	197.234	0.603	10	30		ACEERN
N#C[C@]1([C@H]2CCC[C@H]2O)CCCN1	306606136	345481205	/nfs/dbraw/zinc/48/12/05/345481205.db2.gz	QWEDZAMLGIMXQP-AEJSXWLSSA-N	0	0	180.251	0.793	10	30		ACEERN
COC(=O)c1coc(C(=O)NO)c1	306605788	345481248	/nfs/dbraw/zinc/48/12/48/345481248.db2.gz	QKAXDLIOZTZKJN-UHFFFAOYSA-N	0	0	185.135	0.185	10	30		ACEERN
C#CCOC(=O)N1CCC[C@](C)(O)C1	306605869	345481258	/nfs/dbraw/zinc/48/12/58/345481258.db2.gz	GOQNYQNQWDRGIY-JTQLQIEISA-N	0	0	197.234	0.603	10	30		ACEERN
COC(=O)c1c(C#N)ccnc1N	306606397	345481273	/nfs/dbraw/zinc/48/12/73/345481273.db2.gz	RJLAAZITAVKFDK-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COC(=O)Nc1cnn(CC#N)c1	306606851	345481481	/nfs/dbraw/zinc/48/14/81/345481481.db2.gz	SLGFQTRAJQQSHN-UHFFFAOYSA-N	0	0	180.167	0.585	10	30		ACEERN
N#Cc1nc([N+](=O)[O-])ccc1N	306607679	345482091	/nfs/dbraw/zinc/48/20/91/345482091.db2.gz	UPEGURLNAJLJAV-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C[C@@H](C#N)CC(=O)N1CC[C@H](O)C1	306607737	345482208	/nfs/dbraw/zinc/48/22/08/345482208.db2.gz	UYIFUGFAOGDQMW-SFYZADRCSA-N	0	0	182.223	0.129	10	30		ACEERN
COC(=O)c1cc(C#N)cc(N)c1N	306607696	345482221	/nfs/dbraw/zinc/48/22/21/345482221.db2.gz	URBLNLZSHAIKCJ-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C[C@H](C#N)CC(=O)N1CC[C@H](O)C1	306607738	345482304	/nfs/dbraw/zinc/48/23/04/345482304.db2.gz	UYIFUGFAOGDQMW-YUMQZZPRSA-N	0	0	182.223	0.129	10	30		ACEERN
COC(=O)Cc1cc(C#N)cc(N)n1	306608519	345482733	/nfs/dbraw/zinc/48/27/33/345482733.db2.gz	WINKQNUFJYZXOA-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
N#Cc1cc(N)nc(F)c1	306608531	345482845	/nfs/dbraw/zinc/48/28/45/345482845.db2.gz	WLBDRYWPIVYYNX-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
CCOC(=O)c1nc(N)ccc1C#N	306608733	345482913	/nfs/dbraw/zinc/48/29/13/345482913.db2.gz	WXSMRGVPMLBHPN-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
COC(=O)Cc1cc(N)cc(C#N)n1	306608489	345482951	/nfs/dbraw/zinc/48/29/51/345482951.db2.gz	WETYEZREWNEHRU-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C#CCOC(=O)C1=CCOCC1	306608550	345482974	/nfs/dbraw/zinc/48/29/74/345482974.db2.gz	WOIPAZGSRNVVMH-UHFFFAOYSA-N	0	0	166.176	0.510	10	30		ACEERN
COC(=O)c1cc(N)cc(N)c1C#N	306608305	345482981	/nfs/dbraw/zinc/48/29/81/345482981.db2.gz	VQMYOCABSRKNEK-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
N#Cc1c(N)ccnc1F	306608954	345483294	/nfs/dbraw/zinc/48/32/94/345483294.db2.gz	XLZFRMHTWXEQLB-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
COC(=O)NC1(C#N)CC1	306609955	345483907	/nfs/dbraw/zinc/48/39/07/345483907.db2.gz	ZOGXBCAGBZDVRO-UHFFFAOYSA-N	0	0	140.142	0.399	10	30		ACEERN
CC#CCNC(=O)c1cnoc1C	306609522	345484184	/nfs/dbraw/zinc/48/41/84/345484184.db2.gz	YMJHKCLCKGFHBW-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@H]1CC	306610315	345484455	/nfs/dbraw/zinc/48/44/55/345484455.db2.gz	FBHNLXNBQJJZGQ-CSMHCCOUSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@@H]1CC	306610319	345484567	/nfs/dbraw/zinc/48/45/67/345484567.db2.gz	FBHNLXNBQJJZGQ-RNJXMRFFSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@H]1CC	306610318	345484569	/nfs/dbraw/zinc/48/45/69/345484569.db2.gz	FBHNLXNBQJJZGQ-PRJMDXOYSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@@H]1CC	306610316	345484610	/nfs/dbraw/zinc/48/46/10/345484610.db2.gz	FBHNLXNBQJJZGQ-FXQIFTODSA-N	0	0	138.214	0.498	10	30		ACEERN
CC1CN(c2nccnc2C#N)C1	306610766	345484675	/nfs/dbraw/zinc/48/46/75/345484675.db2.gz	FJMNQFDSCWGEPU-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
Cc1ncn(C[C@@H]2CO2)c(=O)c1C	306611144	345485077	/nfs/dbraw/zinc/48/50/77/345485077.db2.gz	CAQGQBQBVGISSG-MRVPVSSYSA-N	0	0	180.207	0.259	10	30		ACEERN
CC#CC[C@@H](O)Cn1cncn1	306611178	345485175	/nfs/dbraw/zinc/48/51/75/345485175.db2.gz	CDOJSGYCCWYIRZ-MRVPVSSYSA-N	0	0	165.196	0.052	10	30		ACEERN
CC#CC[C@H](O)Cn1cncn1	306611179	345485253	/nfs/dbraw/zinc/48/52/53/345485253.db2.gz	CDOJSGYCCWYIRZ-QMMMGPOBSA-N	0	0	165.196	0.052	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1CCO1	306611487	345485384	/nfs/dbraw/zinc/48/53/84/345485384.db2.gz	GLUOSNNCXYRMGH-RQJHMYQMSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1CCO1	306611486	345485430	/nfs/dbraw/zinc/48/54/30/345485430.db2.gz	GLUOSNNCXYRMGH-RNFRBKRXSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCO1	306611485	345485433	/nfs/dbraw/zinc/48/54/33/345485433.db2.gz	GLUOSNNCXYRMGH-NKWVEPMBSA-N	0	0	155.197	0.466	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCO1	306611484	345485531	/nfs/dbraw/zinc/48/55/31/345485531.db2.gz	GLUOSNNCXYRMGH-BQBZGAKWSA-N	0	0	155.197	0.466	10	30		ACEERN
O=C(NO)C1=CCCCO1	306611287	345485635	/nfs/dbraw/zinc/48/56/35/345485635.db2.gz	FZJMIAVDUYSIRW-UHFFFAOYSA-N	0	0	143.142	0.186	10	30		ACEERN
O=CCn1cnc(C2CC2)cc1=O	306611208	345485686	/nfs/dbraw/zinc/48/56/86/345485686.db2.gz	CGWNMKIWNUPNNU-UHFFFAOYSA-N	0	0	178.191	0.320	10	30		ACEERN
Cc1cc(C(=O)NO)c(C)[nH]1	306611431	345485701	/nfs/dbraw/zinc/48/57/01/345485701.db2.gz	GEKAHUFTDUEMLF-UHFFFAOYSA-N	0	0	154.169	0.751	10	30		ACEERN
N#Cc1cncnc1O[C@@H]1CCOC1	306611875	345486071	/nfs/dbraw/zinc/48/60/71/345486071.db2.gz	HIDUSPNLMDYQOY-MRVPVSSYSA-N	0	0	191.190	0.516	10	30		ACEERN
N#Cc1cncnc1O[C@H]1CCOC1	306611877	345486196	/nfs/dbraw/zinc/48/61/96/345486196.db2.gz	HIDUSPNLMDYQOY-QMMMGPOBSA-N	0	0	191.190	0.516	10	30		ACEERN
Cn1nncc1[C@H](O)C1(C#N)CC1	306613184	345486693	/nfs/dbraw/zinc/48/66/93/345486693.db2.gz	KCPPCEAGVZGNBD-ZETCQYMHSA-N	0	0	178.195	0.152	10	30		ACEERN
Cn1nncc1[C@@H](O)C1(C#N)CC1	306613183	345486741	/nfs/dbraw/zinc/48/67/41/345486741.db2.gz	KCPPCEAGVZGNBD-SSDOTTSWSA-N	0	0	178.195	0.152	10	30		ACEERN
N#CC1([C@@H](O)c2cncnc2)CC1	306613056	345486858	/nfs/dbraw/zinc/48/68/58/345486858.db2.gz	JZIMFMCQWOXLDJ-QMMMGPOBSA-N	0	0	175.191	0.814	10	30		ACEERN
N#CC1([C@H](O)c2cncnc2)CC1	306613055	345487131	/nfs/dbraw/zinc/48/71/31/345487131.db2.gz	JZIMFMCQWOXLDJ-MRVPVSSYSA-N	0	0	175.191	0.814	10	30		ACEERN
COC(=O)Cc1ccc(F)c(C#N)n1	306614326	345488028	/nfs/dbraw/zinc/48/80/28/345488028.db2.gz	LXNNRDNOABRDCW-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
Cc1ncc(C#CC(C)(C)[NH3+])n1C	306615370	345488579	/nfs/dbraw/zinc/48/85/79/345488579.db2.gz	NKBUIQIBBMFJKX-UHFFFAOYSA-N	0	0	177.251	0.817	10	30		ACEERN
C#CCNC(=O)N1CC[C@@](C)(F)C1	306616445	345490050	/nfs/dbraw/zinc/49/00/50/345490050.db2.gz	OVJMJLLNYOIWIK-SECBINFHSA-N	0	0	184.214	0.763	10	30		ACEERN
C#CCNC(=O)N1CC[C@](C)(F)C1	306616446	345490105	/nfs/dbraw/zinc/49/01/05/345490105.db2.gz	OVJMJLLNYOIWIK-VIFPVBQESA-N	0	0	184.214	0.763	10	30		ACEERN
C[C@@H](NCC#N)C(C)(C)O	306617374	345490523	/nfs/dbraw/zinc/49/05/23/345490523.db2.gz	QKPMVAQEOGDMCI-ZCFIWIBFSA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@H](NCC#N)C(C)(C)O	306617373	345490736	/nfs/dbraw/zinc/49/07/36/345490736.db2.gz	QKPMVAQEOGDMCI-LURJTMIESA-N	0	0	142.202	0.259	10	30		ACEERN
C[C@H]1NC[C@@H](C#N)OC1(C)C	306618087	345491026	/nfs/dbraw/zinc/49/10/26/345491026.db2.gz	RWXQBLJKISLRNG-RNFRBKRXSA-N	0	0	154.213	0.665	10	30		ACEERN
CC1(C)C[C@H](NC(=O)CS)CO1	306618188	345491087	/nfs/dbraw/zinc/49/10/87/345491087.db2.gz	RWHYVBDTUDOWFY-LURJTMIESA-N	0	0	189.280	0.600	10	30		ACEERN
CC1(C)C[C@@H](NC(=O)CS)CO1	306618190	345491090	/nfs/dbraw/zinc/49/10/90/345491090.db2.gz	RWHYVBDTUDOWFY-ZCFIWIBFSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1NC[C@@H](C#N)OC1(C)C	306618086	345491102	/nfs/dbraw/zinc/49/11/02/345491102.db2.gz	RWXQBLJKISLRNG-NKWVEPMBSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H]1NC[C@H](C#N)OC1(C)C	306618088	345491353	/nfs/dbraw/zinc/49/13/53/345491353.db2.gz	RWXQBLJKISLRNG-RQJHMYQMSA-N	0	0	154.213	0.665	10	30		ACEERN
COC(=O)c1cc(C#N)c(N)cc1N	306618414	345491918	/nfs/dbraw/zinc/49/19/18/345491918.db2.gz	SGRZMDBZJVUPNV-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C#CC(=O)Nc1ncc(C(C)=O)s1	306619603	345492800	/nfs/dbraw/zinc/49/28/00/345492800.db2.gz	VLCKWIOLYZSPIT-UHFFFAOYSA-N	0	0	194.215	0.917	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCNC(=O)CC1	306619234	345492189	/nfs/dbraw/zinc/49/21/89/345492189.db2.gz	SUNSFZKPVVTGEO-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCNC(=O)CC1	306619236	345492198	/nfs/dbraw/zinc/49/21/98/345492198.db2.gz	SUNSFZKPVVTGEO-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
COC(=O)Cc1nc(C#N)ccc1F	306619125	345492214	/nfs/dbraw/zinc/49/22/14/345492214.db2.gz	UKMIIFBIILXCGB-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C#CC(C)(C)NC(=O)c1cc(N)on1	306619229	345492386	/nfs/dbraw/zinc/49/23/86/345492386.db2.gz	UTNHVONAKUSKIN-UHFFFAOYSA-N	0	0	193.206	0.398	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCNC(=O)CC1	306619237	345492515	/nfs/dbraw/zinc/49/25/15/345492515.db2.gz	SUNSFZKPVVTGEO-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCNC(=O)CC1	306619239	345492581	/nfs/dbraw/zinc/49/25/81/345492581.db2.gz	SUNSFZKPVVTGEO-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
N/C(=N/O)c1ccncc1N1CCC1	306620034	345493153	/nfs/dbraw/zinc/49/31/53/345493153.db2.gz	WGAYZVSFIPTVQB-UHFFFAOYSA-N	0	0	192.222	0.386	10	30		ACEERN
CN(C)C(=O)NC1(C#N)CC1	306620280	345493474	/nfs/dbraw/zinc/49/34/74/345493474.db2.gz	WUUNTWGYKHHNKJ-UHFFFAOYSA-N	0	0	153.185	0.314	10	30		ACEERN
C[C@@H]1C[C@H](N(C)CC#N)C(=O)O1	306620669	345493388	/nfs/dbraw/zinc/49/33/88/345493388.db2.gz	XJOIIOVXIUGHAA-RQJHMYQMSA-N	0	0	168.196	0.146	10	30		ACEERN
C[C@H]1C[C@H](N(C)CC#N)C(=O)O1	306620566	345493403	/nfs/dbraw/zinc/49/34/03/345493403.db2.gz	XJOIIOVXIUGHAA-BQBZGAKWSA-N	0	0	168.196	0.146	10	30		ACEERN
C#CCCNC(=O)C(=C)Cl	306620139	345493507	/nfs/dbraw/zinc/49/35/07/345493507.db2.gz	UOUWORDWWAXIQX-UHFFFAOYSA-N	0	0	157.600	0.878	10	30		ACEERN
C[C@H]1C[C@@H](N(C)CC#N)C(=O)O1	306620567	345493554	/nfs/dbraw/zinc/49/35/54/345493554.db2.gz	XJOIIOVXIUGHAA-NKWVEPMBSA-N	0	0	168.196	0.146	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)CC#N)C(=O)O1	306620568	345493753	/nfs/dbraw/zinc/49/37/53/345493753.db2.gz	XJOIIOVXIUGHAA-RNFRBKRXSA-N	0	0	168.196	0.146	10	30		ACEERN
Cc1nn(C)c(N2CC=CC2)c1C#N	306620812	345493894	/nfs/dbraw/zinc/49/38/94/345493894.db2.gz	YEFMUZAFRSAISE-UHFFFAOYSA-N	0	0	188.234	0.976	10	30		ACEERN
C#CC(=O)N1CCC(COC)CC1	306621993	345494197	/nfs/dbraw/zinc/49/41/97/345494197.db2.gz	AEJJKWIWDCQMBO-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
N/C(CNc1cccc(CO)c1)=N/O	306622109	345494451	/nfs/dbraw/zinc/49/44/51/345494451.db2.gz	CMGFHRYUZQXIHC-UHFFFAOYSA-N	0	0	195.222	0.337	10	30		ACEERN
C#CCNC(=S)N1CCCC1	306622435	345494763	/nfs/dbraw/zinc/49/47/63/345494763.db2.gz	CWMVJRJSLYYSJB-UHFFFAOYSA-N	0	0	168.265	0.590	10	30		ACEERN
CC#CC(=O)N[C@@H](C#N)CC	306622807	345494782	/nfs/dbraw/zinc/49/47/82/345494782.db2.gz	DETDUZLMVGDKEL-SSDOTTSWSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](C)C1	306624980	345496270	/nfs/dbraw/zinc/49/62/70/345496270.db2.gz	GHHVYMPKUWQBBN-QMMMGPOBSA-N	0	0	166.224	0.671	10	30		ACEERN
C[C@H]1[C@H](C)C[C@@]1(N)C#N	306625875	345497541	/nfs/dbraw/zinc/49/75/41/345497541.db2.gz	HFAJIIMSXRQHJR-DSYKOEDSSA-N	0	0	124.187	0.883	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](C)C1	306624979	345496391	/nfs/dbraw/zinc/49/63/91/345496391.db2.gz	GHHVYMPKUWQBBN-MRVPVSSYSA-N	0	0	166.224	0.671	10	30		ACEERN
C#CC(=O)NCc1ncccc1C	306625006	345496443	/nfs/dbraw/zinc/49/64/43/345496443.db2.gz	GKZZSBXULJTXRQ-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CCN(CC#C)C(=S)NC	306624575	345496517	/nfs/dbraw/zinc/49/65/17/345496517.db2.gz	FVGOYRTWSJKJFT-UHFFFAOYSA-N	0	0	166.249	0.059	10	30		ACEERN
C#C[C@@H]([NH3+])Cn1cnc(C)c1C	306625291	345497003	/nfs/dbraw/zinc/49/70/03/345497003.db2.gz	GPOJOQKHTBBVMI-SECBINFHSA-N	0	0	163.224	0.460	10	30		ACEERN
C#CCN(C)Cc1ccnn1C	306625217	345497031	/nfs/dbraw/zinc/49/70/31/345497031.db2.gz	GLGCSYLJLMAMKJ-UHFFFAOYSA-N	0	0	163.224	0.485	10	30		ACEERN
CC(=O)Cn1c(C)c(C#N)ccc1=O	306625467	345497040	/nfs/dbraw/zinc/49/70/40/345497040.db2.gz	GVARCCGLXCDWBV-UHFFFAOYSA-N	0	0	190.202	0.617	10	30		ACEERN
C#C[C@H]([NH3+])Cn1cnc(C)c1C	306625293	345497044	/nfs/dbraw/zinc/49/70/44/345497044.db2.gz	GPOJOQKHTBBVMI-VIFPVBQESA-N	0	0	163.224	0.460	10	30		ACEERN
CNC(=O)CC[C@H](C)S	306625198	345497160	/nfs/dbraw/zinc/49/71/60/345497160.db2.gz	GIYIYTRNCSXONU-YFKPBYRVSA-N	0	0	147.243	0.831	10	30		ACEERN
CNC(=O)CC[C@@H](C)S	306625197	345497178	/nfs/dbraw/zinc/49/71/78/345497178.db2.gz	GIYIYTRNCSXONU-RXMQYKEDSA-N	0	0	147.243	0.831	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@H]1OC	306625638	345497472	/nfs/dbraw/zinc/49/74/72/345497472.db2.gz	HBSZMTYRYKSUPO-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
CC(C)(C#N)C(=O)Nc1cn[nH]n1	306625791	345497485	/nfs/dbraw/zinc/49/74/85/345497485.db2.gz	HGOHDKUFBNTVHW-UHFFFAOYSA-N	0	0	179.183	0.293	10	30		ACEERN
Cc1ccc(C(=O)NCC#N)nc1	306626250	345497488	/nfs/dbraw/zinc/49/74/88/345497488.db2.gz	HSLYUMSXGYKMFZ-UHFFFAOYSA-N	0	0	175.191	0.643	10	30		ACEERN
C#CC(=O)N[C@@H]1CCCC[C@@H]1OC	306625637	345497577	/nfs/dbraw/zinc/49/75/77/345497577.db2.gz	HBSZMTYRYKSUPO-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@H]1[C@H](C)C[C@]1(N)C#N	306625878	345497584	/nfs/dbraw/zinc/49/75/84/345497584.db2.gz	HFAJIIMSXRQHJR-VQVTYTSYSA-N	0	0	124.187	0.883	10	30		ACEERN
C#CC(=O)N[C@H]1CCCC[C@@H]1OC	306625639	345497594	/nfs/dbraw/zinc/49/75/94/345497594.db2.gz	HBSZMTYRYKSUPO-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)[C@@H]1C	306625876	345497632	/nfs/dbraw/zinc/49/76/32/345497632.db2.gz	HFAJIIMSXRQHJR-FSDSQADBSA-N	0	0	124.187	0.883	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)[C@@H]1C	306625877	345497730	/nfs/dbraw/zinc/49/77/30/345497730.db2.gz	HFAJIIMSXRQHJR-QYNIQEEDSA-N	0	0	124.187	0.883	10	30		ACEERN
C#CCCNC(=O)NCC#CC	306626764	345498245	/nfs/dbraw/zinc/49/82/45/345498245.db2.gz	IFTHGSGTYXUASR-UHFFFAOYSA-N	0	0	164.208	0.332	10	30		ACEERN
C#CC[C@@H](O)Cn1cc(C)cn1	306626357	345498260	/nfs/dbraw/zinc/49/82/60/345498260.db2.gz	HQNJHPONLMQSFF-SECBINFHSA-N	0	0	164.208	0.576	10	30		ACEERN
N#CCNC(=O)[C@@H]1CC12CCC2	306626364	345498261	/nfs/dbraw/zinc/49/82/61/345498261.db2.gz	HRFGNYORGNZPJF-ZETCQYMHSA-N	0	0	164.208	0.816	10	30		ACEERN
N#CCNC(=O)[C@H]1CC12CCC2	306626363	345498371	/nfs/dbraw/zinc/49/83/71/345498371.db2.gz	HRFGNYORGNZPJF-SSDOTTSWSA-N	0	0	164.208	0.816	10	30		ACEERN
O=C(NO)[C@@H]1CCCc2nccn21	306627526	345498716	/nfs/dbraw/zinc/49/87/16/345498716.db2.gz	IUDYQIGMGBNIPN-LURJTMIESA-N	0	0	181.195	0.266	10	30		ACEERN
O=C(NO)[C@H]1CCCc2nccn21	306627529	345498732	/nfs/dbraw/zinc/49/87/32/345498732.db2.gz	IUDYQIGMGBNIPN-ZCFIWIBFSA-N	0	0	181.195	0.266	10	30		ACEERN
C#CCNC(=O)C(=C)Cl	306627596	345499207	/nfs/dbraw/zinc/49/92/07/345499207.db2.gz	ZPIVHOPCUOGALD-UHFFFAOYSA-N	0	0	143.573	0.488	10	30		ACEERN
C#CCN1CCC(C#N)(OC)CC1	306628296	345499297	/nfs/dbraw/zinc/49/92/97/345499297.db2.gz	BQROANRLSLAQMH-UHFFFAOYSA-N	0	0	178.235	0.624	10	30		ACEERN
Cc1c(C(=O)NCC#N)ccn1C	306630882	345501388	/nfs/dbraw/zinc/50/13/88/345501388.db2.gz	MVVSVLGHHDFEAI-UHFFFAOYSA-N	0	0	177.207	0.587	10	30		ACEERN
O=CCn1cnc(C2CC2)n1	306632255	345501950	/nfs/dbraw/zinc/50/19/50/345501950.db2.gz	BFKFRKUUUMARQA-UHFFFAOYSA-N	0	0	151.169	0.354	10	30		ACEERN
C=CCNNC1=CC(=O)CN1	306632888	345502085	/nfs/dbraw/zinc/50/20/85/345502085.db2.gz	CUKLGXRNJSXRED-UHFFFAOYSA-N	0	0	153.185	0.121	10	30		ACEERN
C=CCNC(=O)Nc1nonc1C	306633575	345502549	/nfs/dbraw/zinc/50/25/49/345502549.db2.gz	RVPJWWQSAVVXSC-UHFFFAOYSA-N	0	0	182.183	0.686	10	30		ACEERN
O=[S@@]1CCCN(CCS)CC1	306634719	345503190	/nfs/dbraw/zinc/50/31/90/345503190.db2.gz	WUUTXYHTZWRJNJ-LLVKDONJSA-N	0	0	193.337	0.371	10	30		ACEERN
N#CCn1cnc2c(c1=O)CCCN2	306635753	345503825	/nfs/dbraw/zinc/50/38/25/345503825.db2.gz	ALJMQGITRVSKCN-UHFFFAOYSA-N	0	0	190.206	0.125	10	30		ACEERN
C[C@@H]1CC[C@@H](O)CN1CC#N	306635466	345503852	/nfs/dbraw/zinc/50/38/52/345503852.db2.gz	ZZADQQQEFBMQAS-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
N#CCNCc1cn2ccccc2n1	306635621	345503856	/nfs/dbraw/zinc/50/38/56/345503856.db2.gz	AJGIHFGVOSLYEI-UHFFFAOYSA-N	0	0	186.218	0.947	10	30		ACEERN
CC#CCNC(=S)NC	306635927	345504376	/nfs/dbraw/zinc/50/43/76/345504376.db2.gz	ANHKQTJBOVIMGP-UHFFFAOYSA-N	0	0	142.227	0.104	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@@H]1C1CC1	306637556	345505495	/nfs/dbraw/zinc/50/54/95/345505495.db2.gz	BLPBAZFKTIYNCJ-WCBMZHEXSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CCO[C@H]1C1CC1	306637558	345505498	/nfs/dbraw/zinc/50/54/98/345505498.db2.gz	BLPBAZFKTIYNCJ-WPRPVWTQSA-N	0	0	179.219	0.303	10	30		ACEERN
Cc1cc(NC(=O)CCC=O)no1	306637064	345505657	/nfs/dbraw/zinc/50/56/57/345505657.db2.gz	BCXYBIMPMCNKAR-UHFFFAOYSA-N	0	0	182.179	0.901	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)C[C@H]1C	306639937	345507818	/nfs/dbraw/zinc/50/78/18/345507818.db2.gz	OQGWHURKGWXJHJ-GJMOJQLCSA-N	0	0	185.223	0.081	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)C[C@@H]1C	306639938	345507695	/nfs/dbraw/zinc/50/76/95/345507695.db2.gz	OQGWHURKGWXJHJ-XLPZGREQSA-N	0	0	185.223	0.081	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@H](O)C[C@H]1C	306639936	345507848	/nfs/dbraw/zinc/50/78/48/345507848.db2.gz	OQGWHURKGWXJHJ-BWZBUEFSSA-N	0	0	185.223	0.081	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H](O)C[C@@H]1C	306639935	345507917	/nfs/dbraw/zinc/50/79/17/345507917.db2.gz	OQGWHURKGWXJHJ-BIIVOSGPSA-N	0	0	185.223	0.081	10	30		ACEERN
C#CC(=O)N(CC)[C@@H]1CCOC1	306641094	345509229	/nfs/dbraw/zinc/50/92/29/345509229.db2.gz	QBLXDRKMFSCOGC-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
C=C[C@@H](C)n1cnc(N)n1	306640801	345509343	/nfs/dbraw/zinc/50/93/43/345509343.db2.gz	PVUQNANKZNQZPO-RXMQYKEDSA-N	0	0	138.174	0.607	10	30		ACEERN
C=C[C@H](C)n1cnc(N)n1	306640809	345509344	/nfs/dbraw/zinc/50/93/44/345509344.db2.gz	PVUQNANKZNQZPO-YFKPBYRVSA-N	0	0	138.174	0.607	10	30		ACEERN
C#CC(=O)N(CC)[C@H]1CCOC1	306641095	345509372	/nfs/dbraw/zinc/50/93/72/345509372.db2.gz	QBLXDRKMFSCOGC-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
O=c1ccc(F)cn1C[C@@H]1CO1	306640881	345509518	/nfs/dbraw/zinc/50/95/18/345509518.db2.gz	PYRHWYNRKZACMY-SSDOTTSWSA-N	0	0	169.155	0.386	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)[C@@H](O)C1	306641928	345509680	/nfs/dbraw/zinc/50/96/80/345509680.db2.gz	RLGNFRUPFROKCV-SFYZADRCSA-N	0	0	184.239	0.195	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)[C@H](C)C1	306641926	345509701	/nfs/dbraw/zinc/50/97/01/345509701.db2.gz	RLGNFRUPFROKCV-HTQZYQBOSA-N	0	0	184.239	0.195	10	30		ACEERN
C#CC(=O)NC1CCC1	306641846	345509725	/nfs/dbraw/zinc/50/97/25/345509725.db2.gz	NHXKQXNLAHZAFN-UHFFFAOYSA-N	0	0	123.155	0.288	10	30		ACEERN
C#CC(=O)N(C)C[C@H]1CCCO1	306641548	345509729	/nfs/dbraw/zinc/50/97/29/345509729.db2.gz	QXCGFGZUHPUDRB-MRVPVSSYSA-N	0	0	167.208	0.257	10	30		ACEERN
CN(C)NCc1nc(C#N)cs1	306641748	345509749	/nfs/dbraw/zinc/50/97/49/345509749.db2.gz	RGRUBXJAMNJENR-UHFFFAOYSA-N	0	0	182.252	0.581	10	30		ACEERN
C#CCC(=O)N1C[C@H](O)C(C)(C)C1	306642396	345510151	/nfs/dbraw/zinc/51/01/51/345510151.db2.gz	SURKMNATDFPBRV-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCC(=O)N1C[C@@H](O)C(C)(C)C1	306642395	345510312	/nfs/dbraw/zinc/51/03/12/345510312.db2.gz	SURKMNATDFPBRV-MRVPVSSYSA-N	0	0	181.235	0.239	10	30		ACEERN
C#C[C@H](C(C)C)n1cnc(N)n1	306642915	345510937	/nfs/dbraw/zinc/51/09/37/345510937.db2.gz	VHRLUOWGEXPTOR-SSDOTTSWSA-N	0	0	164.212	0.691	10	30		ACEERN
N#CCc1nnc(Cn2ccnc2)[nH]1	306642699	345511076	/nfs/dbraw/zinc/51/10/76/345511076.db2.gz	ULPGZEBMHAYJJR-UHFFFAOYSA-N	0	0	188.194	0.116	10	30		ACEERN
C#C[C@@H](C(C)C)n1cnc(N)n1	306642916	345511145	/nfs/dbraw/zinc/51/11/45/345511145.db2.gz	VHRLUOWGEXPTOR-ZETCQYMHSA-N	0	0	164.212	0.691	10	30		ACEERN
O=c1c2c(ncn1C[C@@H]1CO1)CCC2	306643331	345511612	/nfs/dbraw/zinc/51/16/12/345511612.db2.gz	WHSDEPIBBJAZAH-SSDOTTSWSA-N	0	0	192.218	0.131	10	30		ACEERN
CCC[C@@H]([NH3+])C#Cc1cc[nH]n1	306643672	345512111	/nfs/dbraw/zinc/51/21/11/345512111.db2.gz	XKXPHYREBQPYRV-MRVPVSSYSA-N	0	0	163.224	0.889	10	30		ACEERN
C#CCOC(=O)N1C[C@H](O)C[C@@H]1C	306643514	345512149	/nfs/dbraw/zinc/51/21/49/345512149.db2.gz	WWKHMGUXTCZDNS-JGVFFNPUSA-N	0	0	183.207	0.211	10	30		ACEERN
C#CCOC(=O)N1C[C@@H](O)C[C@H]1C	306643515	345512156	/nfs/dbraw/zinc/51/21/56/345512156.db2.gz	WWKHMGUXTCZDNS-SFYZADRCSA-N	0	0	183.207	0.211	10	30		ACEERN
C=C(C)[C@H](O)Cn1cncn1	306643816	345512208	/nfs/dbraw/zinc/51/22/08/345512208.db2.gz	XUVWBWIYOTZTKO-SSDOTTSWSA-N	0	0	153.185	0.215	10	30		ACEERN
C=C(C)[C@@H](O)Cn1cncn1	306643817	345512211	/nfs/dbraw/zinc/51/22/11/345512211.db2.gz	XUVWBWIYOTZTKO-ZETCQYMHSA-N	0	0	153.185	0.215	10	30		ACEERN
C=C[C@@H](O)Cn1cc(C)cn1	306643801	345512245	/nfs/dbraw/zinc/51/22/45/345512245.db2.gz	XTYNXCOQEBYOLQ-MRVPVSSYSA-N	0	0	152.197	0.738	10	30		ACEERN
C=C[C@H](O)Cn1cc(C)cn1	306643802	345512272	/nfs/dbraw/zinc/51/22/72/345512272.db2.gz	XTYNXCOQEBYOLQ-QMMMGPOBSA-N	0	0	152.197	0.738	10	30		ACEERN
C#CCOC(=O)N1C[C@H](O)C[C@H]1C	306643513	345512369	/nfs/dbraw/zinc/51/23/69/345512369.db2.gz	WWKHMGUXTCZDNS-HTQZYQBOSA-N	0	0	183.207	0.211	10	30		ACEERN
O=C(NO)C1CCC(O)CC1	306643967	345512817	/nfs/dbraw/zinc/51/28/17/345512817.db2.gz	YGSJUNMVHRTKHY-UHFFFAOYSA-N	0	0	159.185	0.043	10	30		ACEERN
C=CCC(=O)N1C[C@H](C)[C@H](O)C1	306643979	345512878	/nfs/dbraw/zinc/51/28/78/345512878.db2.gz	YHVTZQZNVADMTR-JGVFFNPUSA-N	0	0	169.224	0.402	10	30		ACEERN
C=CCC(=O)N1C[C@@H](O)[C@H](C)C1	306643978	345512885	/nfs/dbraw/zinc/51/28/85/345512885.db2.gz	YHVTZQZNVADMTR-HTQZYQBOSA-N	0	0	169.224	0.402	10	30		ACEERN
C=CCC(=O)N1C[C@H](C)[C@@H](O)C1	306643981	345512954	/nfs/dbraw/zinc/51/29/54/345512954.db2.gz	YHVTZQZNVADMTR-YUMQZZPRSA-N	0	0	169.224	0.402	10	30		ACEERN
C=CCC(=O)N1C[C@@H](C)[C@@H](O)C1	306643980	345513067	/nfs/dbraw/zinc/51/30/67/345513067.db2.gz	YHVTZQZNVADMTR-SFYZADRCSA-N	0	0	169.224	0.402	10	30		ACEERN
CC(C)NC(=O)C#CBr	306644726	345513494	/nfs/dbraw/zinc/51/34/94/345513494.db2.gz	CPRMPFOIEUODAN-UHFFFAOYSA-N	0	0	190.040	0.867	10	30		ACEERN
CS(=O)(=O)CCC1(C#N)CC1	306645397	345514145	/nfs/dbraw/zinc/51/41/45/345514145.db2.gz	CRSSHCXZLGEQHN-UHFFFAOYSA-N	0	0	173.237	0.725	10	30		ACEERN
CC(C)=CC(=O)c1nnn(C)n1	306645140	345514340	/nfs/dbraw/zinc/51/43/40/345514340.db2.gz	CHLQHTNVEYCZKG-UHFFFAOYSA-N	0	0	166.184	0.359	10	30		ACEERN
Cn1cnc([N+](=O)[O-])c1NCC#N	306646948	345515527	/nfs/dbraw/zinc/51/55/27/345515527.db2.gz	BGWROQHUYQOFBT-UHFFFAOYSA-N	0	0	181.155	0.264	10	30		ACEERN
C#C[C@H](C)NC(=O)c1ccno1	306647712	345516013	/nfs/dbraw/zinc/51/60/13/345516013.db2.gz	CEEBZPOXGQOOGF-LURJTMIESA-N	0	0	164.164	0.426	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1ccno1	306647713	345516201	/nfs/dbraw/zinc/51/62/01/345516201.db2.gz	CEEBZPOXGQOOGF-ZCFIWIBFSA-N	0	0	164.164	0.426	10	30		ACEERN
N#CCNc1nccnc1C#N	306648794	345516364	/nfs/dbraw/zinc/51/63/64/345516364.db2.gz	PYWXWOHRWRLYOT-UHFFFAOYSA-N	0	0	159.152	0.284	10	30		ACEERN
CCN1CN(C(C)(C)C#N)CC1=O	306649333	345516946	/nfs/dbraw/zinc/51/69/46/345516946.db2.gz	COPLHHPETLFUGT-UHFFFAOYSA-N	0	0	181.239	0.410	10	30		ACEERN
C#CCC1(C(N)=O)CCC1	306649666	345517062	/nfs/dbraw/zinc/51/70/62/345517062.db2.gz	QOCGZWPPAICRMI-UHFFFAOYSA-N	0	0	137.182	0.665	10	30		ACEERN
Cc1nn(C)c(NO)c1C#N	306649989	345517153	/nfs/dbraw/zinc/51/71/53/345517153.db2.gz	FIVCMQAZOSHZQA-UHFFFAOYSA-N	0	0	152.157	0.401	10	30		ACEERN
Cc1ncn(C[C@H]2CO2)c(=O)c1C	306651106	345518421	/nfs/dbraw/zinc/51/84/21/345518421.db2.gz	CAQGQBQBVGISSG-QMMMGPOBSA-N	0	0	180.207	0.259	10	30		ACEERN
CCC(=O)[C@H](C#N)C1=NC(=O)CS1	306651027	345518529	/nfs/dbraw/zinc/51/85/29/345518529.db2.gz	FVDJQTNZZFNBQA-YFKPBYRVSA-N	0	0	196.231	0.777	10	30		ACEERN
CCC(=O)[C@@H](C#N)C1=NC(=O)CS1	306651026	345518660	/nfs/dbraw/zinc/51/86/60/345518660.db2.gz	FVDJQTNZZFNBQA-RXMQYKEDSA-N	0	0	196.231	0.777	10	30		ACEERN
C#CC(=O)NC(C)(C)C#N	306652323	345518877	/nfs/dbraw/zinc/51/88/77/345518877.db2.gz	GERRSAAFBRFCMT-UHFFFAOYSA-N	0	0	136.154	0.038	10	30		ACEERN
Cc1cnn(C)c1C[C@H]1CO1	306652737	345518948	/nfs/dbraw/zinc/51/89/48/345518948.db2.gz	UKANUKDPBCDZNN-ZETCQYMHSA-N	0	0	152.197	0.670	10	30		ACEERN
NN=Cc1ccc(-c2cc[nH]n2)o1	306652839	345519042	/nfs/dbraw/zinc/51/90/42/345519042.db2.gz	UQDJGDVYOZHTRK-BJMVGYQFSA-N	0	0	176.179	0.962	10	30		ACEERN
N#CCN[C@@H]1CC12CCOCC2	306652378	345519110	/nfs/dbraw/zinc/51/91/10/345519110.db2.gz	GHXSMNIYKKAHRK-MRVPVSSYSA-N	0	0	166.224	0.669	10	30		ACEERN
COC(=O)Cc1nc(C#N)ccc1N	306652534	345519146	/nfs/dbraw/zinc/51/91/46/345519146.db2.gz	IKDFQCHGUDHGOT-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
N#CCN[C@H]1CC12CCOCC2	306652379	345519169	/nfs/dbraw/zinc/51/91/69/345519169.db2.gz	GHXSMNIYKKAHRK-QMMMGPOBSA-N	0	0	166.224	0.669	10	30		ACEERN
Cc1cnn(C)c1C[C@@H]1CO1	306652736	345519201	/nfs/dbraw/zinc/51/92/01/345519201.db2.gz	UKANUKDPBCDZNN-SSDOTTSWSA-N	0	0	152.197	0.670	10	30		ACEERN
C#CCONC(=S)NC1CC1	306653714	345519760	/nfs/dbraw/zinc/51/97/60/345519760.db2.gz	VJYOJVITDYSKHE-UHFFFAOYSA-N	0	0	170.237	0.178	10	30		ACEERN
C[C@@H](NCC#N)C(F)F	306654073	345520369	/nfs/dbraw/zinc/52/03/69/345520369.db2.gz	HEFOAFBLTDPTNZ-SCSAIBSYSA-N	0	0	134.129	0.753	10	30		ACEERN
C[C@H](NCC#N)C(F)F	306654072	345520382	/nfs/dbraw/zinc/52/03/82/345520382.db2.gz	HEFOAFBLTDPTNZ-BYPYZUCNSA-N	0	0	134.129	0.753	10	30		ACEERN
O=C(CCS)N1CCC1	306654462	345520515	/nfs/dbraw/zinc/52/05/15/345520515.db2.gz	WIERUMCFCLGQMH-UHFFFAOYSA-N	0	0	145.227	0.539	10	30		ACEERN
C#CCCNC(=O)C1(C)CC1	306655400	345520917	/nfs/dbraw/zinc/52/09/17/345520917.db2.gz	YBHIXBYMJJNHTH-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
COC(=O)Cc1cnc(C#N)c(F)c1	306655736	345521418	/nfs/dbraw/zinc/52/14/18/345521418.db2.gz	KXVKISWILVHCDR-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C=C=CC(=O)c1cn(C)nn1	306657313	345522520	/nfs/dbraw/zinc/52/25/20/345522520.db2.gz	HUGWPRCXDHZBRY-UHFFFAOYSA-N	0	0	149.153	0.021	10	30		ACEERN
COc1cnn([C@@H](C)/C(N)=N/O)c1	306657082	345522680	/nfs/dbraw/zinc/52/26/80/345522680.db2.gz	HSHGTQJGBOOJDZ-YFKPBYRVSA-N	0	0	184.199	0.199	10	30		ACEERN
COc1cnn([C@H](C)/C(N)=N/O)c1	306657081	345522786	/nfs/dbraw/zinc/52/27/86/345522786.db2.gz	HSHGTQJGBOOJDZ-RXMQYKEDSA-N	0	0	184.199	0.199	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCSC1	306657767	345523015	/nfs/dbraw/zinc/52/30/15/345523015.db2.gz	IDOXPMRZKUYGDB-ZCFIWIBFSA-N	0	0	171.221	0.806	10	30		ACEERN
N#CCOC(=O)[C@H]1CCSC1	306657765	345523274	/nfs/dbraw/zinc/52/32/74/345523274.db2.gz	IDOXPMRZKUYGDB-LURJTMIESA-N	0	0	171.221	0.806	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCO[C@@H](C)C1	306658147	345523764	/nfs/dbraw/zinc/52/37/64/345523764.db2.gz	IMHYURISFHVZHK-VHSXEESVSA-N	0	0	185.267	0.644	10	30		ACEERN
C=C(C)[C@H](CO)N1CCO[C@@H](C)C1	306658145	345524064	/nfs/dbraw/zinc/52/40/64/345524064.db2.gz	IMHYURISFHVZHK-UWVGGRQHSA-N	0	0	185.267	0.644	10	30		ACEERN
C=CC(=O)Cn1cccn1	306659281	345524504	/nfs/dbraw/zinc/52/45/04/345524504.db2.gz	OTAAEPVOICQECK-UHFFFAOYSA-N	0	0	136.154	0.638	10	30		ACEERN
C[C@H]1COCC[C@H]1C(=O)OCC#N	306659005	345524397	/nfs/dbraw/zinc/52/43/97/345524397.db2.gz	JEYLPOMIAWHWTM-JGVFFNPUSA-N	0	0	183.207	0.726	10	30		ACEERN
C[C@@H]1COCC[C@H]1C(=O)OCC#N	306659004	345524538	/nfs/dbraw/zinc/52/45/38/345524538.db2.gz	JEYLPOMIAWHWTM-HTQZYQBOSA-N	0	0	183.207	0.726	10	30		ACEERN
C[C@@H]1COCC[C@@H]1C(=O)OCC#N	306659006	345524559	/nfs/dbraw/zinc/52/45/59/345524559.db2.gz	JEYLPOMIAWHWTM-SFYZADRCSA-N	0	0	183.207	0.726	10	30		ACEERN
C#C[C@H](NC)c1ccc(C)nn1	306659410	345524617	/nfs/dbraw/zinc/52/46/17/345524617.db2.gz	OYWQIBGTYRQHKK-QMMMGPOBSA-N	0	0	161.208	0.679	10	30		ACEERN
C[C@H]1COCC[C@@H]1C(=O)OCC#N	306659007	345524656	/nfs/dbraw/zinc/52/46/56/345524656.db2.gz	JEYLPOMIAWHWTM-YUMQZZPRSA-N	0	0	183.207	0.726	10	30		ACEERN
CC(C)c1ncn(C[C@@H](N)C#N)n1	306658848	345524666	/nfs/dbraw/zinc/52/46/66/345524666.db2.gz	AFQTXAQRDRCEKN-ZETCQYMHSA-N	0	0	179.227	0.252	10	30		ACEERN
C#C[C@@H](NC)c1ccc(C)nn1	306659409	345524745	/nfs/dbraw/zinc/52/47/45/345524745.db2.gz	OYWQIBGTYRQHKK-MRVPVSSYSA-N	0	0	161.208	0.679	10	30		ACEERN
CC(C)c1ncn(C[C@H](N)C#N)n1	306658847	345524808	/nfs/dbraw/zinc/52/48/08/345524808.db2.gz	AFQTXAQRDRCEKN-SSDOTTSWSA-N	0	0	179.227	0.252	10	30		ACEERN
CN[C@@](C)(C#N)[C@@H]1CCCO1	306660449	345525121	/nfs/dbraw/zinc/52/51/21/345525121.db2.gz	QHAAGMDPDOWSTH-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@](C)(C#N)[C@@H]1CCCO1	306660447	345525157	/nfs/dbraw/zinc/52/51/57/345525157.db2.gz	QHAAGMDPDOWSTH-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@](C)(C#N)[C@H]1CCCO1	306660446	345525215	/nfs/dbraw/zinc/52/52/15/345525215.db2.gz	QHAAGMDPDOWSTH-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@](C)(C#N)[C@H]1CCCO1	306660448	345525516	/nfs/dbraw/zinc/52/55/16/345525516.db2.gz	QHAAGMDPDOWSTH-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
OC1(C2CC2)CN(CCS)C1	306661402	345526009	/nfs/dbraw/zinc/52/60/09/345526009.db2.gz	OBLPIRUANBKAHN-UHFFFAOYSA-N	0	0	173.281	0.373	10	30		ACEERN
C#CC(=O)[C@@H]1[C@H]2COC[C@H]21	306661195	345526160	/nfs/dbraw/zinc/52/61/60/345526160.db2.gz	NTYMCUABVVFGKW-BDINMYNLSA-N	0	0	136.150	0.081	10	30		ACEERN
O=C(CS)N1CCC2(CC2)C1	306662462	345526336	/nfs/dbraw/zinc/52/63/36/345526336.db2.gz	UEGUWAQTJFAHKI-UHFFFAOYSA-N	0	0	171.265	0.929	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N[C@@H]1C[C@H]1C	306663114	345526957	/nfs/dbraw/zinc/52/69/57/345526957.db2.gz	QKCFPQGDNCUPDX-XLPZGREQSA-N	0	0	181.239	0.854	10	30		ACEERN
CCC1(C)CN(CC=O)C1	306663047	345527122	/nfs/dbraw/zinc/52/71/22/345527122.db2.gz	QFDGOXYBSQYQPB-UHFFFAOYSA-N	0	0	141.214	0.917	10	30		ACEERN
N/C(=N/O)Nc1ccc2c(c1)CCO2	306662556	345527354	/nfs/dbraw/zinc/52/73/54/345527354.db2.gz	PVBFABAGOLLDAR-UHFFFAOYSA-N	0	0	193.206	0.737	10	30		ACEERN
C#CCNc1cccnc1C(N)=O	306664412	345528203	/nfs/dbraw/zinc/52/82/03/345528203.db2.gz	RYWJFPKTJPDPBA-UHFFFAOYSA-N	0	0	175.191	0.226	10	30		ACEERN
C#CC(=O)c1ccc(C)nn1	306665073	345528251	/nfs/dbraw/zinc/52/82/51/345528251.db2.gz	XRPHSMQDIDMMPJ-UHFFFAOYSA-N	0	0	146.149	0.601	10	30		ACEERN
CO[C@@]1(C=O)COC(C)(C)C1	306664767	345528293	/nfs/dbraw/zinc/52/82/93/345528293.db2.gz	XJUHUHLTVVSUDX-QMMMGPOBSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@]1(C=O)COC(C)(C)C1	306664766	345528427	/nfs/dbraw/zinc/52/84/27/345528427.db2.gz	XJUHUHLTVVSUDX-MRVPVSSYSA-N	0	0	158.197	0.769	10	30		ACEERN
CCOC(=O)c1c(N)ccnc1C#N	306665103	345528817	/nfs/dbraw/zinc/52/88/17/345528817.db2.gz	XUHFXLLJMVPPPT-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#C[C@H](N)c1ccc(C)nn1	306666335	345529416	/nfs/dbraw/zinc/52/94/16/345529416.db2.gz	ZHQUQKLUXMBEKJ-ZETCQYMHSA-N	0	0	147.181	0.418	10	30		ACEERN
C#C[C@@H](N)c1ccc(C)nn1	306666334	345529645	/nfs/dbraw/zinc/52/96/45/345529645.db2.gz	ZHQUQKLUXMBEKJ-SSDOTTSWSA-N	0	0	147.181	0.418	10	30		ACEERN
CC1(C)[C@H]2CN(C[C@@H](N)C#N)C[C@H]21	306667768	345530129	/nfs/dbraw/zinc/53/01/29/345530129.db2.gz	VSPMCWUBXNENLK-XHNCKOQMSA-N	0	0	179.267	0.425	10	30		ACEERN
CC1(C)[C@H]2CN(C[C@H](N)C#N)C[C@H]21	306667766	345530189	/nfs/dbraw/zinc/53/01/89/345530189.db2.gz	VSPMCWUBXNENLK-HLTSFMKQSA-N	0	0	179.267	0.425	10	30		ACEERN
N#Cc1cc(F)cc(N2CC(O)C2)c1	306668338	345530614	/nfs/dbraw/zinc/53/06/14/345530614.db2.gz	FRDHPQPEHQHBTK-UHFFFAOYSA-N	0	0	192.193	0.878	10	30		ACEERN
C=C(C)CC(=O)[C@@H]1NCCO[C@@H]1C	306668354	345530784	/nfs/dbraw/zinc/53/07/84/345530784.db2.gz	FRLUOEDZGQRRSH-PSASIEDQSA-N	0	0	183.251	0.899	10	30		ACEERN
C=C(C)CC(=O)[C@@H]1NCCO[C@H]1C	306668387	345530915	/nfs/dbraw/zinc/53/09/15/345530915.db2.gz	FRLUOEDZGQRRSH-WCBMZHEXSA-N	0	0	183.251	0.899	10	30		ACEERN
C=C(C)CC(=O)[C@H]1NCCO[C@H]1C	306668403	345530919	/nfs/dbraw/zinc/53/09/19/345530919.db2.gz	FRLUOEDZGQRRSH-WPRPVWTQSA-N	0	0	183.251	0.899	10	30		ACEERN
C=C(C)CC(=O)[C@H]1NCCO[C@@H]1C	306668371	345530933	/nfs/dbraw/zinc/53/09/33/345530933.db2.gz	FRLUOEDZGQRRSH-SCZZXKLOSA-N	0	0	183.251	0.899	10	30		ACEERN
COc1cnn(C[C@@H]2CO2)c1	306668193	345531026	/nfs/dbraw/zinc/53/10/26/345531026.db2.gz	KBWBMSVPTCGITM-SSDOTTSWSA-N	0	0	154.169	0.291	10	30		ACEERN
COCNc1n[nH]cc1C#N	306668567	345531300	/nfs/dbraw/zinc/53/13/00/345531300.db2.gz	KMHKLKRJHNEFHK-UHFFFAOYSA-N	0	0	152.157	0.297	10	30		ACEERN
C[C@@H]1CC[C@@H](C#N)[C@H](N2CC(O)C2)C1	306669290	345531755	/nfs/dbraw/zinc/53/17/55/345531755.db2.gz	GMQUKJWEFZOUGI-WCABBAIRSA-N	0	0	194.278	0.991	10	30		ACEERN
C[C@@H]1CC[C@H](C#N)[C@H](N2CC(O)C2)C1	306669288	345531797	/nfs/dbraw/zinc/53/17/97/345531797.db2.gz	GMQUKJWEFZOUGI-FXPVBKGRSA-N	0	0	194.278	0.991	10	30		ACEERN
C[C@@H]1CC[C@@H](C#N)[C@@H](N2CC(O)C2)C1	306669291	345531800	/nfs/dbraw/zinc/53/18/00/345531800.db2.gz	GMQUKJWEFZOUGI-YWVKMMECSA-N	0	0	194.278	0.991	10	30		ACEERN
C[C@@H]1CC[C@H](C#N)[C@@H](N2CC(O)C2)C1	306669289	345531876	/nfs/dbraw/zinc/53/18/76/345531876.db2.gz	GMQUKJWEFZOUGI-KKZNHRDASA-N	0	0	194.278	0.991	10	30		ACEERN
CC(=O)NC(C)(C)/C=N/O	306671249	345533067	/nfs/dbraw/zinc/53/30/67/345533067.db2.gz	GBZWJULTNMANOY-QPJJXVBHSA-N	0	0	144.174	0.361	10	30		ACEERN
C[C@@H](NC(=O)CS)C(F)(F)F	306672218	345533674	/nfs/dbraw/zinc/53/36/74/345533674.db2.gz	ADAUBRXYFGBNTO-GSVOUGTGSA-N	0	0	187.186	0.983	10	30		ACEERN
C[C@H](NC(=O)CS)C(F)(F)F	306672219	345533775	/nfs/dbraw/zinc/53/37/75/345533775.db2.gz	ADAUBRXYFGBNTO-VKHMYHEASA-N	0	0	187.186	0.983	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=COCC1	306672065	345533932	/nfs/dbraw/zinc/53/39/32/345533932.db2.gz	ZVQVEYPAWPVVNG-ZCFIWIBFSA-N	0	0	166.180	0.319	10	30		ACEERN
C[C@]1(O)CCC[C@@H]1N(CC#N)CC#N	306673601	345534868	/nfs/dbraw/zinc/53/48/68/345534868.db2.gz	OAQCWBRXEVRNNM-UWVGGRQHSA-N	0	0	193.250	0.639	10	30		ACEERN
C[C@@]1(O)CCC[C@@H]1N(CC#N)CC#N	306673602	345534952	/nfs/dbraw/zinc/53/49/52/345534952.db2.gz	OAQCWBRXEVRNNM-VHSXEESVSA-N	0	0	193.250	0.639	10	30		ACEERN
C#CCNC(=O)C1=CCCO1	306673813	345534984	/nfs/dbraw/zinc/53/49/84/345534984.db2.gz	OOQJXEMGZDIXRY-UHFFFAOYSA-N	0	0	151.165	0.040	10	30		ACEERN
C[C@@]1(O)CCC[C@H]1N(CC#N)CC#N	306673539	345535056	/nfs/dbraw/zinc/53/50/56/345535056.db2.gz	OAQCWBRXEVRNNM-NXEZZACHSA-N	0	0	193.250	0.639	10	30		ACEERN
C[C@]1(O)CCC[C@H]1N(CC#N)CC#N	306673603	345535141	/nfs/dbraw/zinc/53/51/41/345535141.db2.gz	OAQCWBRXEVRNNM-ZJUUUORDSA-N	0	0	193.250	0.639	10	30		ACEERN
C#CCCNc1cc(C(N)=O)ccn1	306673854	345535680	/nfs/dbraw/zinc/53/56/80/345535680.db2.gz	OQQLPRCIOKCSMH-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
CNC(=NN)c1ccc(C)c(C)n1	306675026	345536965	/nfs/dbraw/zinc/53/69/65/345536965.db2.gz	RTOMWRSZWMWFDE-UHFFFAOYSA-N	0	0	178.239	0.538	10	30		ACEERN
CCC(=O)Nc1nccnc1C#N	306675299	345537583	/nfs/dbraw/zinc/53/75/83/345537583.db2.gz	SEIMGCDJZONFKQ-UHFFFAOYSA-N	0	0	176.179	0.697	10	30		ACEERN
C#CCCC(=O)Nc1nc(C)no1	306675772	345538057	/nfs/dbraw/zinc/53/80/57/345538057.db2.gz	UIIUVWJORVRALL-UHFFFAOYSA-N	0	0	179.179	0.730	10	30		ACEERN
Cc1nn(C)c(NCCF)c1C#N	306675954	345538100	/nfs/dbraw/zinc/53/81/00/345538100.db2.gz	UXCIKDDWQJTIMT-UHFFFAOYSA-N	0	0	182.202	0.982	10	30		ACEERN
CN(C)C(=O)N[C@H]1CC[C@H](C#N)C1	306676338	345538474	/nfs/dbraw/zinc/53/84/74/345538474.db2.gz	VWSLYGQJSLTRBT-YUMQZZPRSA-N	0	0	181.239	0.950	10	30		ACEERN
C#C[C@H](NC)c1coc(C)n1	306676240	345538540	/nfs/dbraw/zinc/53/85/40/345538540.db2.gz	VOMQWFFOUXOVAS-ZETCQYMHSA-N	0	0	150.181	0.877	10	30		ACEERN
CN(C)C(=O)N[C@H]1CC[C@@H](C#N)C1	306676337	345538673	/nfs/dbraw/zinc/53/86/73/345538673.db2.gz	VWSLYGQJSLTRBT-SFYZADRCSA-N	0	0	181.239	0.950	10	30		ACEERN
C#C[C@@H](NC)c1coc(C)n1	306676239	345538789	/nfs/dbraw/zinc/53/87/89/345538789.db2.gz	VOMQWFFOUXOVAS-SSDOTTSWSA-N	0	0	150.181	0.877	10	30		ACEERN
C=C(Cl)CN[C@H]1CCOC1=O	306676178	345538828	/nfs/dbraw/zinc/53/88/28/345538828.db2.gz	VISQGUSLVJSTLO-LURJTMIESA-N	0	0	175.615	0.644	10	30		ACEERN
CS(=O)(=O)Oc1cccnc1C#N	306676978	345539024	/nfs/dbraw/zinc/53/90/24/345539024.db2.gz	XSZDQJGOFSNRMV-UHFFFAOYSA-N	0	0	198.203	0.292	10	30		ACEERN
C#CCCn1nc(C)c(C#N)c1N	306676953	345539229	/nfs/dbraw/zinc/53/92/29/345539229.db2.gz	XPMWUFDOHCQTDR-UHFFFAOYSA-N	0	0	174.207	0.669	10	30		ACEERN
CC(C)(C)c1ncn(C[C@H](N)C#N)n1	306678039	345539935	/nfs/dbraw/zinc/53/99/35/345539935.db2.gz	AXVNATIYWKHEKS-SSDOTTSWSA-N	0	0	193.254	0.426	10	30		ACEERN
CCOc1cc(C)nc(/C(N)=N/O)c1	306677977	345540007	/nfs/dbraw/zinc/54/00/07/345540007.db2.gz	AUNJXMCJGDUSNI-UHFFFAOYSA-N	0	0	195.222	0.883	10	30		ACEERN
CC1(C)CN(C(=O)CS)C1	306677835	345540052	/nfs/dbraw/zinc/54/00/52/345540052.db2.gz	ZZTVIYDQKRBFAE-UHFFFAOYSA-N	0	0	159.254	0.785	10	30		ACEERN
CC(C)(C)c1ncn(C[C@@H](N)C#N)n1	306678042	345540124	/nfs/dbraw/zinc/54/01/24/345540124.db2.gz	AXVNATIYWKHEKS-ZETCQYMHSA-N	0	0	193.254	0.426	10	30		ACEERN
C=C(C)C(=O)c1nncn1C	306677983	345540183	/nfs/dbraw/zinc/54/01/83/345540183.db2.gz	AIIRCRGECGEFKU-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C[S@@](=O)N1CCC[C@@H](C#N)C1	306678405	345540427	/nfs/dbraw/zinc/54/04/27/345540427.db2.gz	AXFWTOGKEMTTJF-WRWORJQWSA-N	0	0	172.253	0.515	10	30		ACEERN
N#Cc1ccc(OC(N)=O)c(N)c1	306678533	345540442	/nfs/dbraw/zinc/54/04/42/345540442.db2.gz	BLEQNISRMCRJEI-UHFFFAOYSA-N	0	0	177.163	0.598	10	30		ACEERN
C[S@](=O)N1CCC[C@H](C#N)C1	306678400	345540476	/nfs/dbraw/zinc/54/04/76/345540476.db2.gz	AXFWTOGKEMTTJF-HQJQHLMTSA-N	0	0	172.253	0.515	10	30		ACEERN
C[S@@](=O)N1CCC[C@H](C#N)C1	306678403	345540483	/nfs/dbraw/zinc/54/04/83/345540483.db2.gz	AXFWTOGKEMTTJF-RDDDGLTNSA-N	0	0	172.253	0.515	10	30		ACEERN
C[S@](=O)N1CCC[C@@H](C#N)C1	306678398	345540529	/nfs/dbraw/zinc/54/05/29/345540529.db2.gz	AXFWTOGKEMTTJF-CPCISQLKSA-N	0	0	172.253	0.515	10	30		ACEERN
CC1(O)CN(C/C=C/CS)C1	306678958	345540971	/nfs/dbraw/zinc/54/09/71/345540971.db2.gz	AWCBTZXXJITUQH-NSCUHMNNSA-N	0	0	173.281	0.539	10	30		ACEERN
COC(=O)Cc1ccc(C#N)c(N)n1	306679416	345541456	/nfs/dbraw/zinc/54/14/56/345541456.db2.gz	HPDLAFOUDFWMNK-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)OCC#N	306680125	345541492	/nfs/dbraw/zinc/54/14/92/345541492.db2.gz	JVUOLAKUWRLJAB-RQJHMYQMSA-N	0	0	169.180	0.478	10	30		ACEERN
C=C(CS)CN1CC(C)(O)C1	306680127	345541599	/nfs/dbraw/zinc/54/15/99/345541599.db2.gz	JWQNOPSYZGUKIE-UHFFFAOYSA-N	0	0	173.281	0.539	10	30		ACEERN
C[C@@H](O)C(=O)OC1(C#N)CCC1	306679569	345541638	/nfs/dbraw/zinc/54/16/38/345541638.db2.gz	INXCRXGRGMFABV-ZCFIWIBFSA-N	0	0	169.180	0.357	10	30		ACEERN
C#C[C@](C)(CC)N1C(=O)CNC1=O	306681024	345542879	/nfs/dbraw/zinc/54/28/79/345542879.db2.gz	MWPLGBDPCVMQRH-SECBINFHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@@](C)(CC)N1C(=O)CNC1=O	306681025	345542883	/nfs/dbraw/zinc/54/28/83/345542883.db2.gz	MWPLGBDPCVMQRH-VIFPVBQESA-N	0	0	180.207	0.340	10	30		ACEERN
N#Cc1cccc(N[C@@H]2C[C@H]2CO)n1	306681235	345542947	/nfs/dbraw/zinc/54/29/47/345542947.db2.gz	NJUFEQKKOJCDAK-IONNQARKSA-N	0	0	189.218	0.746	10	30		ACEERN
C#C[C@](C)(CC)N1CC(=O)CC1=O	306681703	345543342	/nfs/dbraw/zinc/54/33/42/345543342.db2.gz	OXPAJXFLENJEFS-SNVBAGLBSA-N	0	0	179.219	0.590	10	30		ACEERN
C#C[C@@](C)(CC)N1CC(=O)CC1=O	306681702	345543485	/nfs/dbraw/zinc/54/34/85/345543485.db2.gz	OXPAJXFLENJEFS-JTQLQIEISA-N	0	0	179.219	0.590	10	30		ACEERN
C#CCNc1cnc(C)nc1	306682526	345543652	/nfs/dbraw/zinc/54/36/52/345543652.db2.gz	RNCLRVKDMSPDIG-UHFFFAOYSA-N	0	0	147.181	0.830	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)CS	306682655	345543884	/nfs/dbraw/zinc/54/38/84/345543884.db2.gz	SAPYEKHCLFVGML-QMMMGPOBSA-N	0	0	171.265	0.834	10	30		ACEERN
N#Cc1ccc(N2CC(O)C2)cc1N	306682577	345544077	/nfs/dbraw/zinc/54/40/77/345544077.db2.gz	RSUNMJITHYKIES-UHFFFAOYSA-N	0	0	189.218	0.321	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)CS	306682654	345544087	/nfs/dbraw/zinc/54/40/87/345544087.db2.gz	SAPYEKHCLFVGML-MRVPVSSYSA-N	0	0	171.265	0.834	10	30		ACEERN
N#Cc1cccc(N2CC(O)C2)c1N	306683046	345544419	/nfs/dbraw/zinc/54/44/19/345544419.db2.gz	ULDHNCDQQVMRAY-UHFFFAOYSA-N	0	0	189.218	0.321	10	30		ACEERN
C[C@@H](C#N)CC(=O)N[C@@H]1CC[C@H]1O	306682928	345544519	/nfs/dbraw/zinc/54/45/19/345544519.db2.gz	TWUISKFQDCHATN-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)CC(=O)N[C@@H]1CC[C@H]1O	306682929	345544568	/nfs/dbraw/zinc/54/45/68/345544568.db2.gz	TWUISKFQDCHATN-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCC(=O)N[C@](C)(C#C)CC	306683710	345544972	/nfs/dbraw/zinc/54/49/72/345544972.db2.gz	XBHBZMVCPNXOFO-SNVBAGLBSA-N	0	0	163.220	0.928	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)NC	306683758	345545065	/nfs/dbraw/zinc/54/50/65/345545065.db2.gz	XJXLJYWWGDRLQE-MRVPVSSYSA-N	0	0	154.213	0.717	10	30		ACEERN
C#C[C@@](C)(CC)NC(=O)NC	306683759	345545089	/nfs/dbraw/zinc/54/50/89/345545089.db2.gz	XJXLJYWWGDRLQE-QMMMGPOBSA-N	0	0	154.213	0.717	10	30		ACEERN
C#CCC(=O)N[C@@](C)(C#C)CC	306683709	345545149	/nfs/dbraw/zinc/54/51/49/345545149.db2.gz	XBHBZMVCPNXOFO-JTQLQIEISA-N	0	0	163.220	0.928	10	30		ACEERN
N#Cc1cnn(-c2ncns2)c1	306684088	345545621	/nfs/dbraw/zinc/54/56/21/345545621.db2.gz	YQVBKCXCTPAKSC-UHFFFAOYSA-N	0	0	177.192	0.595	10	30		ACEERN
C=CC[NH+]1CCC2(CC1)CC(=O)N2	306685366	345546569	/nfs/dbraw/zinc/54/65/69/345546569.db2.gz	DWDZPMGIYMZSAX-UHFFFAOYSA-N	0	0	180.251	0.527	10	30		ACEERN
CC#CCN1CCCc2[nH]nnc21	306686384	345546884	/nfs/dbraw/zinc/54/68/84/345546884.db2.gz	GALDPPQIKROGCZ-UHFFFAOYSA-N	0	0	176.223	0.581	10	30		ACEERN
C#CC(=O)NC1CC(C)C1	306687594	345547485	/nfs/dbraw/zinc/54/74/85/345547485.db2.gz	HRZNDBAUCOPTQY-UHFFFAOYSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCNC(=S)NCC#CC	306687591	345547550	/nfs/dbraw/zinc/54/75/50/345547550.db2.gz	HRUBILFQDZRLJG-UHFFFAOYSA-N	0	0	166.249	0.107	10	30		ACEERN
C#CCN(CC)C(=S)NC	306687616	345547970	/nfs/dbraw/zinc/54/79/70/345547970.db2.gz	HVMBNBFDZRJXFB-UHFFFAOYSA-N	0	0	156.254	0.446	10	30		ACEERN
N#CCCN[C@H]1CCSC1=O	306687649	345547996	/nfs/dbraw/zinc/54/79/96/345547996.db2.gz	HYPGTMMRNAUSQK-LURJTMIESA-N	0	0	170.237	0.522	10	30		ACEERN
C[C@@H](C#N)CNc1cnc(C#N)cn1	306689170	345548245	/nfs/dbraw/zinc/54/82/45/345548245.db2.gz	KMNKLJGKNFPAOR-ZETCQYMHSA-N	0	0	187.206	0.920	10	30		ACEERN
C[C@H](C#N)CNc1cnc(C#N)cn1	306689169	345548320	/nfs/dbraw/zinc/54/83/20/345548320.db2.gz	KMNKLJGKNFPAOR-SSDOTTSWSA-N	0	0	187.206	0.920	10	30		ACEERN
C[C@@H](C#N)NC(=O)C#CC1CCC1	306689831	345549092	/nfs/dbraw/zinc/54/90/92/345549092.db2.gz	OULOJIFNEYZIJV-QMMMGPOBSA-N	0	0	176.219	0.818	10	30		ACEERN
C[C@H](C#N)NC(=O)C#CC1CCC1	306689830	345548931	/nfs/dbraw/zinc/54/89/31/345548931.db2.gz	OULOJIFNEYZIJV-MRVPVSSYSA-N	0	0	176.219	0.818	10	30		ACEERN
Cc1ncoc1COS(C)(=O)=O	306690788	345549375	/nfs/dbraw/zinc/54/93/75/345549375.db2.gz	MYQIYSGYKSKMFJ-UHFFFAOYSA-N	0	0	191.208	0.459	10	30		ACEERN
Cn1ccc(C(=O)C2=COCC2)n1	306690916	345549627	/nfs/dbraw/zinc/54/96/27/345549627.db2.gz	PYJUROKYFJUUBP-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
C[C@H](O)CN(C)c1ccncc1C#N	306692166	345549968	/nfs/dbraw/zinc/54/99/68/345549968.db2.gz	RDSWRXJIGKDWSH-QMMMGPOBSA-N	0	0	191.234	0.770	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCO[C@@H]1C	306691401	345550028	/nfs/dbraw/zinc/55/00/28/345550028.db2.gz	NWEIFPUXIFRTOD-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCO[C@H]1C	306691402	345550147	/nfs/dbraw/zinc/55/01/47/345550147.db2.gz	NWEIFPUXIFRTOD-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CC(=O)N[C@H]1CCO[C@H]1C	306691404	345550221	/nfs/dbraw/zinc/55/02/21/345550221.db2.gz	NWEIFPUXIFRTOD-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CC(=O)N[C@H]1CCO[C@@H]1C	306691403	345550225	/nfs/dbraw/zinc/55/02/25/345550225.db2.gz	NWEIFPUXIFRTOD-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@H](C)N[C@@H]1C[C@H](C)OC1=O	306692608	345550436	/nfs/dbraw/zinc/55/04/36/345550436.db2.gz	RVJKSVYEVVHLSK-BIIVOSGPSA-N	0	0	167.208	0.302	10	30		ACEERN
N#CCCN1CCCc2n[nH]nc21	306692523	345550500	/nfs/dbraw/zinc/55/05/00/345550500.db2.gz	PUSCXDYTAYFKRY-UHFFFAOYSA-N	0	0	177.211	0.471	10	30		ACEERN
C#C[C@H](C)N[C@H]1C[C@H](C)OC1=O	306692609	345550583	/nfs/dbraw/zinc/55/05/83/345550583.db2.gz	RVJKSVYEVVHLSK-FXQIFTODSA-N	0	0	167.208	0.302	10	30		ACEERN
C#C[C@H](C)N[C@@H]1C[C@@H](C)OC1=O	306692611	345550599	/nfs/dbraw/zinc/55/05/99/345550599.db2.gz	RVJKSVYEVVHLSK-XLPZGREQSA-N	0	0	167.208	0.302	10	30		ACEERN
C#C[C@H](C)N[C@H]1C[C@@H](C)OC1=O	306692610	345550700	/nfs/dbraw/zinc/55/07/00/345550700.db2.gz	RVJKSVYEVVHLSK-RNJXMRFFSA-N	0	0	167.208	0.302	10	30		ACEERN
C#CCCNc1ccc(C#N)nn1	306693148	345551129	/nfs/dbraw/zinc/55/11/29/345551129.db2.gz	QXFCHCGWEGXWRO-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C#CC(=O)Cn1ccnc1	306693249	345551327	/nfs/dbraw/zinc/55/13/27/345551327.db2.gz	SVCUFQQVCQUMHY-UHFFFAOYSA-N	0	0	134.138	0.085	10	30		ACEERN
CC(=O)c1cc(C(=O)NO)n(C)c1	306693921	345551918	/nfs/dbraw/zinc/55/19/18/345551918.db2.gz	RXBIBKIAURSIQP-UHFFFAOYSA-N	0	0	182.179	0.347	10	30		ACEERN
C#C[C@H](CC)NC(=S)NC	306694865	345552187	/nfs/dbraw/zinc/55/21/87/345552187.db2.gz	VEBQJBBIGKDUFP-ZCFIWIBFSA-N	0	0	156.254	0.492	10	30		ACEERN
C#C[C@@H](CC)NC(=S)NC	306694863	345552495	/nfs/dbraw/zinc/55/24/95/345552495.db2.gz	VEBQJBBIGKDUFP-LURJTMIESA-N	0	0	156.254	0.492	10	30		ACEERN
C#CC[C@H](C)N1C(=O)N[C@H](C)C1=O	306695743	345552505	/nfs/dbraw/zinc/55/25/05/345552505.db2.gz	VMAZOVNYTPZASE-NKWVEPMBSA-N	0	0	180.207	0.339	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H](C)NC1	306696670	345552677	/nfs/dbraw/zinc/55/26/77/345552677.db2.gz	XTGCPFWBRNWJHH-HTQZYQBOSA-N	0	0	153.229	0.240	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H]1[C@H]2COC[C@H]21	306696085	345552700	/nfs/dbraw/zinc/55/27/00/345552700.db2.gz	WVKZFEGYJTXOOR-RBXMUDONSA-N	0	0	194.234	0.297	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H](C)NC1	306696673	345552717	/nfs/dbraw/zinc/55/27/17/345552717.db2.gz	XTGCPFWBRNWJHH-SFYZADRCSA-N	0	0	153.229	0.240	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](C)NC1	306696675	345552787	/nfs/dbraw/zinc/55/27/87/345552787.db2.gz	XTGCPFWBRNWJHH-YUMQZZPRSA-N	0	0	153.229	0.240	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@H]1[C@H]2COC[C@H]21	306696084	345552828	/nfs/dbraw/zinc/55/28/28/345552828.db2.gz	WVKZFEGYJTXOOR-HXFLIBJXSA-N	0	0	194.234	0.297	10	30		ACEERN
C#CCCNc1ccc(=O)[nH]n1	306696178	345552899	/nfs/dbraw/zinc/55/28/99/345552899.db2.gz	WDTCAASNFNCITH-UHFFFAOYSA-N	0	0	163.180	0.205	10	30		ACEERN
CC1(F)CN(C(=O)CC#N)C1	306696301	345552919	/nfs/dbraw/zinc/55/29/19/345552919.db2.gz	WIIZYTOGNHOGBP-UHFFFAOYSA-N	0	0	156.160	0.470	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H](C)NC1	306696672	345553007	/nfs/dbraw/zinc/55/30/07/345553007.db2.gz	XTGCPFWBRNWJHH-JGVFFNPUSA-N	0	0	153.229	0.240	10	30		ACEERN
CCOC(=O)c1cc(C#N)cnc1N	306698143	345553871	/nfs/dbraw/zinc/55/38/71/345553871.db2.gz	HAJGCXNGXYKMSC-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CC#CCNCc1cnsn1	306698774	345554288	/nfs/dbraw/zinc/55/42/88/345554288.db2.gz	DHAMPYIDOAAKOZ-UHFFFAOYSA-N	0	0	167.237	0.651	10	30		ACEERN
C#CCN(C)c1ncc(F)c(N)n1	306699000	345554299	/nfs/dbraw/zinc/55/42/99/345554299.db2.gz	DRCVTJAESZPVAZ-UHFFFAOYSA-N	0	0	180.186	0.267	10	30		ACEERN
C#C[C@@H](C)NC(=S)NCC	306698528	345554311	/nfs/dbraw/zinc/55/43/11/345554311.db2.gz	XMVZWUFHWCWRQW-ZCFIWIBFSA-N	0	0	156.254	0.492	10	30		ACEERN
C#C[C@H](C)NC(=S)NCC	306698527	345554442	/nfs/dbraw/zinc/55/44/42/345554442.db2.gz	XMVZWUFHWCWRQW-LURJTMIESA-N	0	0	156.254	0.492	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1ccncn1	306699771	345554811	/nfs/dbraw/zinc/55/48/11/345554811.db2.gz	FEDJIBQXGFSMSN-SECBINFHSA-N	0	0	175.191	0.847	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1ccncn1	306699776	345554967	/nfs/dbraw/zinc/55/49/67/345554967.db2.gz	FEDJIBQXGFSMSN-VIFPVBQESA-N	0	0	175.191	0.847	10	30		ACEERN
CO[C@@H](C)[C@@H]1CC(=O)C=CO1	306700108	345555353	/nfs/dbraw/zinc/55/53/53/345555353.db2.gz	FGSQOSOKILFSRC-XPUUQOCRSA-N	0	0	156.181	0.893	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCOC[C@H]1C	306700892	345555436	/nfs/dbraw/zinc/55/54/36/345555436.db2.gz	YVPYDNRAIQULIE-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
CO[C@@H](C)[C@H]1CC(=O)C=CO1	306700106	345555438	/nfs/dbraw/zinc/55/54/38/345555438.db2.gz	FGSQOSOKILFSRC-POYBYMJQSA-N	0	0	156.181	0.893	10	30		ACEERN
CC#CC(=O)N[C@H]1CCOC[C@H]1C	306700856	345555451	/nfs/dbraw/zinc/55/54/51/345555451.db2.gz	YVPYDNRAIQULIE-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CC(=O)N[C@H]1CCOC[C@@H]1C	306700877	345555480	/nfs/dbraw/zinc/55/54/80/345555480.db2.gz	YVPYDNRAIQULIE-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCOC[C@@H]1C	306700864	345555591	/nfs/dbraw/zinc/55/55/91/345555591.db2.gz	YVPYDNRAIQULIE-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
CO[C@H](C)[C@H]1CC(=O)C=CO1	306700105	345555602	/nfs/dbraw/zinc/55/56/02/345555602.db2.gz	FGSQOSOKILFSRC-HTRCEHHLSA-N	0	0	156.181	0.893	10	30		ACEERN
CO[C@H](C)[C@@H]1CC(=O)C=CO1	306700107	345555604	/nfs/dbraw/zinc/55/56/04/345555604.db2.gz	FGSQOSOKILFSRC-SVRRBLITSA-N	0	0	156.181	0.893	10	30		ACEERN
C[C@]1(C(=O)NO)CCCOC1	306701102	345555791	/nfs/dbraw/zinc/55/57/91/345555791.db2.gz	GDLWWYDDIKURQY-ZETCQYMHSA-N	0	0	159.185	0.309	10	30		ACEERN
C[C@@]1(C(=O)NO)CCCOC1	306701098	345556032	/nfs/dbraw/zinc/55/60/32/345556032.db2.gz	GDLWWYDDIKURQY-SSDOTTSWSA-N	0	0	159.185	0.309	10	30		ACEERN
C#CCNC(=S)N1[C@@H](C)C[C@@H]1C	306701997	345556369	/nfs/dbraw/zinc/55/63/69/345556369.db2.gz	ZRISIXRNJPRVFV-YUMQZZPRSA-N	0	0	182.292	0.977	10	30		ACEERN
C#CCNC(=S)N1[C@@H](C)C[C@H]1C	306701996	345556375	/nfs/dbraw/zinc/55/63/75/345556375.db2.gz	ZRISIXRNJPRVFV-OCAPTIKFSA-N	0	0	182.292	0.977	10	30		ACEERN
C#CCNC(=S)N1[C@H](C)C[C@H]1C	306701994	345556385	/nfs/dbraw/zinc/55/63/85/345556385.db2.gz	ZRISIXRNJPRVFV-HTQZYQBOSA-N	0	0	182.292	0.977	10	30		ACEERN
Cc1cnn(-c2ccnc(C#N)n2)c1	306701978	345556483	/nfs/dbraw/zinc/55/64/83/345556483.db2.gz	HIOJTVWLSKLESY-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C=CCC[C@@H]1CNC(=O)N1	306701940	345556563	/nfs/dbraw/zinc/55/65/63/345556563.db2.gz	ZNHANFLBDADTLX-ZCFIWIBFSA-N	0	0	140.186	0.838	10	30		ACEERN
N#Cc1ccnc(NO)c1[N+](=O)[O-]	306702274	345556566	/nfs/dbraw/zinc/55/65/66/345556566.db2.gz	ANVILLPQYFGBMP-UHFFFAOYSA-N	0	0	180.123	0.663	10	30		ACEERN
C=CCNC(=O)Nc1ccc(N)nc1	306701650	345556586	/nfs/dbraw/zinc/55/65/86/345556586.db2.gz	GVYSWNBJSGDFBZ-UHFFFAOYSA-N	0	0	192.222	0.971	10	30		ACEERN
C=CCC[C@H]1CNC(=O)N1	306701937	345556599	/nfs/dbraw/zinc/55/65/99/345556599.db2.gz	ZNHANFLBDADTLX-LURJTMIESA-N	0	0	140.186	0.838	10	30		ACEERN
C#C[C@H](C)Oc1ncc(F)c(N)n1	306702709	345556931	/nfs/dbraw/zinc/55/69/31/345556931.db2.gz	AFKVVWPTHHQMQZ-YFKPBYRVSA-N	0	0	181.170	0.598	10	30		ACEERN
COC(=O)[C@H](C#N)C1CC1	306703433	345557284	/nfs/dbraw/zinc/55/72/84/345557284.db2.gz	BZHHTOLJDQFTDT-ZCFIWIBFSA-N	0	0	139.154	0.709	10	30		ACEERN
N#CCCNc1cncc(N)n1	306703309	345557321	/nfs/dbraw/zinc/55/73/21/345557321.db2.gz	GPMPPYCUZRHASN-UHFFFAOYSA-N	0	0	163.184	0.384	10	30		ACEERN
C#CCn1nccc1C(C)=O	306703263	345557351	/nfs/dbraw/zinc/55/73/51/345557351.db2.gz	AMBXHROSJYXJKZ-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
COC(=O)[C@@H](C#N)C1CC1	306703432	345557380	/nfs/dbraw/zinc/55/73/80/345557380.db2.gz	BZHHTOLJDQFTDT-LURJTMIESA-N	0	0	139.154	0.709	10	30		ACEERN
N#C[C@@]1(F)CCN([C@H]2CCOC2)C1	306704478	345558287	/nfs/dbraw/zinc/55/82/87/345558287.db2.gz	HMBVERNBMKINNN-IUCAKERBSA-N	0	0	184.214	0.713	10	30		ACEERN
N#C[C@@]1(F)CCN([C@@H]2CCOC2)C1	306704475	345558132	/nfs/dbraw/zinc/55/81/32/345558132.db2.gz	HMBVERNBMKINNN-BDAKNGLRSA-N	0	0	184.214	0.713	10	30		ACEERN
N#C[C@]1(F)CCN([C@H]2CCOC2)C1	306704477	345558335	/nfs/dbraw/zinc/55/83/35/345558335.db2.gz	HMBVERNBMKINNN-DTWKUNHWSA-N	0	0	184.214	0.713	10	30		ACEERN
N#C[C@]1(F)CCN([C@@H]2CCOC2)C1	306704480	345558351	/nfs/dbraw/zinc/55/83/51/345558351.db2.gz	HMBVERNBMKINNN-RKDXNWHRSA-N	0	0	184.214	0.713	10	30		ACEERN
Cc1ccnc(CNC(=O)CS)c1	306704607	345558462	/nfs/dbraw/zinc/55/84/62/345558462.db2.gz	JTTGUYJRTGSDHU-UHFFFAOYSA-N	0	0	196.275	0.936	10	30		ACEERN
O=C(C#CBr)NC1CC1	306704690	345558464	/nfs/dbraw/zinc/55/84/64/345558464.db2.gz	NTAPPJPYSHRIAS-UHFFFAOYSA-N	0	0	188.024	0.621	10	30		ACEERN
N#CCN1CCc2cncnc2C1	306704892	345558557	/nfs/dbraw/zinc/55/85/57/345558557.db2.gz	FMSDJGFBZNRZHF-UHFFFAOYSA-N	0	0	174.207	0.358	10	30		ACEERN
Cn1ncc([C@H]2CC[C@@](C)(C=O)O2)n1	306705176	345558921	/nfs/dbraw/zinc/55/89/21/345558921.db2.gz	ONEUJSIXRCVUHA-BDAKNGLRSA-N	0	0	195.222	0.624	10	30		ACEERN
Cn1ncc([C@@H]2CC[C@@](C)(C=O)O2)n1	306705180	345558937	/nfs/dbraw/zinc/55/89/37/345558937.db2.gz	ONEUJSIXRCVUHA-IUCAKERBSA-N	0	0	195.222	0.624	10	30		ACEERN
Cn1ncc([C@H]2CC[C@](C)(C=O)O2)n1	306705182	345559097	/nfs/dbraw/zinc/55/90/97/345559097.db2.gz	ONEUJSIXRCVUHA-RKDXNWHRSA-N	0	0	195.222	0.624	10	30		ACEERN
N#CCNc1ncnc2c1CCC2	306705364	345559099	/nfs/dbraw/zinc/55/90/99/345559099.db2.gz	HZPYICCPDRQZIU-UHFFFAOYSA-N	0	0	174.207	0.901	10	30		ACEERN
Cn1ncc([C@@H]2CC[C@](C)(C=O)O2)n1	306705178	345559105	/nfs/dbraw/zinc/55/91/05/345559105.db2.gz	ONEUJSIXRCVUHA-DTWKUNHWSA-N	0	0	195.222	0.624	10	30		ACEERN
CONC(=O)c1ccnc(C#N)c1	306705174	345559114	/nfs/dbraw/zinc/55/91/14/345559114.db2.gz	KIYHWDYJRQMLSN-UHFFFAOYSA-N	0	0	177.163	0.244	10	30		ACEERN
CN(CC#N)C(=O)Nc1nncs1	306706065	345559352	/nfs/dbraw/zinc/55/93/52/345559352.db2.gz	LHIWXDMVYKZETD-UHFFFAOYSA-N	0	0	197.223	0.525	10	30		ACEERN
C#C[C@@H](CC)Nc1ncnc(N)n1	306705945	345559499	/nfs/dbraw/zinc/55/94/99/345559499.db2.gz	IDTDDQFYFBNTTF-LURJTMIESA-N	0	0	177.211	0.278	10	30		ACEERN
C#C[C@H](CC)Nc1ncnc(N)n1	306705947	345559618	/nfs/dbraw/zinc/55/96/18/345559618.db2.gz	IDTDDQFYFBNTTF-ZCFIWIBFSA-N	0	0	177.211	0.278	10	30		ACEERN
Cc1nn(C)cc1[C@](C)(O)CC=O	306706138	345559642	/nfs/dbraw/zinc/55/96/42/345559642.db2.gz	LJRYHAWDJWZOHG-SECBINFHSA-N	0	0	182.223	0.525	10	30		ACEERN
NC(=O)NCC#Cc1cccnc1	306706175	345559669	/nfs/dbraw/zinc/55/96/69/345559669.db2.gz	ISSUYLZFFMYGBM-UHFFFAOYSA-N	0	0	175.191	0.101	10	30		ACEERN
Cc1nn(C)cc1[C@@](C)(O)CC=O	306706141	345559710	/nfs/dbraw/zinc/55/97/10/345559710.db2.gz	LJRYHAWDJWZOHG-VIFPVBQESA-N	0	0	182.223	0.525	10	30		ACEERN
COC(=O)c1ncc(C#N)cc1N	306706734	345559864	/nfs/dbraw/zinc/55/98/64/345559864.db2.gz	QNJBINVKXYRICD-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
CONC(=O)c1ccccc1C#N	306706235	345559917	/nfs/dbraw/zinc/55/99/17/345559917.db2.gz	LQARPZHVUCNEHV-UHFFFAOYSA-N	0	0	176.175	0.849	10	30		ACEERN
COC(=O)c1cc(C#N)cc(F)n1	306706676	345559936	/nfs/dbraw/zinc/55/99/36/345559936.db2.gz	QGCZJVNXXOAUCV-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
Cc1ncc(C#N)c(NC[C@H](C)O)n1	306706504	345560190	/nfs/dbraw/zinc/56/01/90/345560190.db2.gz	IXOMRMOBVXGXPY-LURJTMIESA-N	0	0	192.222	0.449	10	30		ACEERN
Cc1ncc(C#N)c(NC[C@@H](C)O)n1	306706510	345560250	/nfs/dbraw/zinc/56/02/50/345560250.db2.gz	IXOMRMOBVXGXPY-ZCFIWIBFSA-N	0	0	192.222	0.449	10	30		ACEERN
N#Cc1cc(N)c(F)cc1N	306707766	345561267	/nfs/dbraw/zinc/56/12/67/345561267.db2.gz	RZXHCBBGVCIGKP-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
C#CC(=O)N(C)[C@H]1CC[C@H](O)CC1	306707518	345561407	/nfs/dbraw/zinc/56/14/07/345561407.db2.gz	MVDKRKCSPMHETI-KYZUINATSA-N	0	0	181.235	0.382	10	30		ACEERN
NC(=S)N/N=C1/C[C@H]2C=CC[C@H]12	306708253	345561730	/nfs/dbraw/zinc/56/17/30/345561730.db2.gz	KKQYHNSFTZQFKI-KFTPMSPBSA-N	0	0	181.264	0.772	10	30		ACEERN
Cc1nn(C)cc1C[C@@H]1CO1	306708435	345561790	/nfs/dbraw/zinc/56/17/90/345561790.db2.gz	NXXFQKLINIYBRQ-MRVPVSSYSA-N	0	0	152.197	0.670	10	30		ACEERN
Cc1nn(C)cc1C[C@H]1CO1	306708436	345561876	/nfs/dbraw/zinc/56/18/76/345561876.db2.gz	NXXFQKLINIYBRQ-QMMMGPOBSA-N	0	0	152.197	0.670	10	30		ACEERN
NC(=S)N/N=C1/C[C@@H]2C=CC[C@@H]12	306708255	345561907	/nfs/dbraw/zinc/56/19/07/345561907.db2.gz	KKQYHNSFTZQFKI-MZWUOHRUSA-N	0	0	181.264	0.772	10	30		ACEERN
NC(=S)N/N=C1/C[C@@H]2C=CC[C@H]12	306708254	345561949	/nfs/dbraw/zinc/56/19/49/345561949.db2.gz	KKQYHNSFTZQFKI-MKYBCAMYSA-N	0	0	181.264	0.772	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CSC(=O)C1	306708514	345561961	/nfs/dbraw/zinc/56/19/61/345561961.db2.gz	OFXVQTLCGMZEOG-ZETCQYMHSA-N	0	0	197.259	0.358	10	30		ACEERN
NC(=S)N/N=C1/C[C@H]2C=CC[C@@H]12	306708256	345561984	/nfs/dbraw/zinc/56/19/84/345561984.db2.gz	KKQYHNSFTZQFKI-WORYDGHFSA-N	0	0	181.264	0.772	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CSC(=O)C1	306708512	345562011	/nfs/dbraw/zinc/56/20/11/345562011.db2.gz	OFXVQTLCGMZEOG-SSDOTTSWSA-N	0	0	197.259	0.358	10	30		ACEERN
C[C@@H]1C[C@H](O)CCN1CC#N	306708675	345562310	/nfs/dbraw/zinc/56/23/10/345562310.db2.gz	LBAGWIQZSUHFRP-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CCNC(=O)NC1CCC(=O)CC1	306709653	345562771	/nfs/dbraw/zinc/56/27/71/345562771.db2.gz	PZNVPLKGRSTBKN-UHFFFAOYSA-N	0	0	196.250	0.983	10	30		ACEERN
CCOC(=O)c1cnc(C#N)cc1N	306709945	345562744	/nfs/dbraw/zinc/56/27/44/345562744.db2.gz	VKUWNDXHIXDYJI-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
N#CCNC(=O)[C@H]1CCC[C@@H](O)C1	306709914	345562869	/nfs/dbraw/zinc/56/28/69/345562869.db2.gz	MCWJYQZFFIOKOP-JGVFFNPUSA-N	0	0	182.223	0.177	10	30		ACEERN
C#CCNC(=O)C[C@@H](C)C#N	306709442	345562919	/nfs/dbraw/zinc/56/29/19/345562919.db2.gz	LUWZXSNBJHKIEI-SSDOTTSWSA-N	0	0	150.181	0.286	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCC[C@H](O)C1	306709915	345562924	/nfs/dbraw/zinc/56/29/24/345562924.db2.gz	MCWJYQZFFIOKOP-SFYZADRCSA-N	0	0	182.223	0.177	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCC[C@@H](O)C1	306709913	345562954	/nfs/dbraw/zinc/56/29/54/345562954.db2.gz	MCWJYQZFFIOKOP-HTQZYQBOSA-N	0	0	182.223	0.177	10	30		ACEERN
C#CCNC(=O)C[C@H](C)C#N	306709444	345562969	/nfs/dbraw/zinc/56/29/69/345562969.db2.gz	LUWZXSNBJHKIEI-ZETCQYMHSA-N	0	0	150.181	0.286	10	30		ACEERN
N#CCNC(=O)[C@H]1CCC[C@H](O)C1	306709916	345562997	/nfs/dbraw/zinc/56/29/97/345562997.db2.gz	MCWJYQZFFIOKOP-YUMQZZPRSA-N	0	0	182.223	0.177	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@@H](O)C1	306710138	345563361	/nfs/dbraw/zinc/56/33/61/345563361.db2.gz	QMUCSWOXUYQMHP-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCC[C@]1(O)CCOC[C@@H]1OC	306710581	345563437	/nfs/dbraw/zinc/56/34/37/345563437.db2.gz	QXRNTXUKGMSVIU-UWVGGRQHSA-N	0	0	184.235	0.566	10	30		ACEERN
C#CCC[C@]1(O)CCOC[C@H]1OC	306710583	345563475	/nfs/dbraw/zinc/56/34/75/345563475.db2.gz	QXRNTXUKGMSVIU-ZJUUUORDSA-N	0	0	184.235	0.566	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CC[C@@H](O)C1	306710140	345563484	/nfs/dbraw/zinc/56/34/84/345563484.db2.gz	QMUCSWOXUYQMHP-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
NN=Cc1c[nH]c2ncccc12	306710547	345563487	/nfs/dbraw/zinc/56/34/87/345563487.db2.gz	UGUSERJSAYUKCZ-LFYBBSHMSA-N	0	0	160.180	0.856	10	30		ACEERN
C#CCC[C@@]1(O)CCOC[C@@H]1OC	306710582	345563546	/nfs/dbraw/zinc/56/35/46/345563546.db2.gz	QXRNTXUKGMSVIU-VHSXEESVSA-N	0	0	184.235	0.566	10	30		ACEERN
N#CCNC(=O)C1C=CC=CC=C1	306710515	345563651	/nfs/dbraw/zinc/56/36/51/345563651.db2.gz	MZHRLYZJFKINCR-UHFFFAOYSA-N	0	0	174.203	0.925	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CC[C@H](O)C1	306710139	345563660	/nfs/dbraw/zinc/56/36/60/345563660.db2.gz	QMUCSWOXUYQMHP-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
O=CCN1C(=O)C[C@H]2CCCC[C@@H]21	306710844	345563890	/nfs/dbraw/zinc/56/38/90/345563890.db2.gz	VFPUGVMRZPWBCW-BDAKNGLRSA-N	0	0	181.235	0.976	10	30		ACEERN
O=CCN1C(=O)C[C@@H]2CCCC[C@@H]21	306710846	345563959	/nfs/dbraw/zinc/56/39/59/345563959.db2.gz	VFPUGVMRZPWBCW-IUCAKERBSA-N	0	0	181.235	0.976	10	30		ACEERN
O=CCN1C(=O)C[C@H]2CCCC[C@H]21	306710847	345564058	/nfs/dbraw/zinc/56/40/58/345564058.db2.gz	VFPUGVMRZPWBCW-RKDXNWHRSA-N	0	0	181.235	0.976	10	30		ACEERN
COC(=O)c1ccc(C#N)c(N)c1N	306710653	345564137	/nfs/dbraw/zinc/56/41/37/345564137.db2.gz	WJVYCTPNGSXSTB-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C=C(C)[C@H](O)c1c[nH]nc1N	306710725	345564175	/nfs/dbraw/zinc/56/41/75/345564175.db2.gz	WOMWFNOZMANNOK-LURJTMIESA-N	0	0	153.185	0.601	10	30		ACEERN
N/C(Cc1cscn1)=N\O	306710901	345564193	/nfs/dbraw/zinc/56/41/93/345564193.db2.gz	VYELMKXQNUBPNK-UHFFFAOYSA-N	0	0	157.198	0.432	10	30		ACEERN
C=C(C)[C@@H](O)c1c[nH]nc1N	306710726	345564265	/nfs/dbraw/zinc/56/42/65/345564265.db2.gz	WOMWFNOZMANNOK-ZCFIWIBFSA-N	0	0	153.185	0.601	10	30		ACEERN
O=CCN1C(=O)C[C@@H]2CCCC[C@H]21	306710845	345564299	/nfs/dbraw/zinc/56/42/99/345564299.db2.gz	VFPUGVMRZPWBCW-DTWKUNHWSA-N	0	0	181.235	0.976	10	30		ACEERN
Cc1cc(N)c(C#N)cc1OCCO	306710699	345564311	/nfs/dbraw/zinc/56/43/11/345564311.db2.gz	RIDNVDUZZOMLKK-UHFFFAOYSA-N	0	0	192.218	0.820	10	30		ACEERN
C#CCCN1CCN(C)[C@@H](C#N)C1	306711124	345564502	/nfs/dbraw/zinc/56/45/02/345564502.db2.gz	RTKFVFKDFFINLH-JTQLQIEISA-N	0	0	177.251	0.149	10	30		ACEERN
N#Cc1ccc([C@H]2NCC(=O)N2)s1	306711905	345564631	/nfs/dbraw/zinc/56/46/31/345564631.db2.gz	OBNTVJDHMQTHRY-QMMMGPOBSA-N	0	0	193.231	0.338	10	30		ACEERN
COC(=O)c1c(C#N)ccc(N)c1N	306711707	345564806	/nfs/dbraw/zinc/56/48/06/345564806.db2.gz	XWZGSBCNKCMLSU-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C#CCCN1CCN(C)[C@H](C#N)C1	306711126	345564808	/nfs/dbraw/zinc/56/48/08/345564808.db2.gz	RTKFVFKDFFINLH-SNVBAGLBSA-N	0	0	177.251	0.149	10	30		ACEERN
N#Cc1ccc([C@@H]2NCC(=O)N2)s1	306711904	345564865	/nfs/dbraw/zinc/56/48/65/345564865.db2.gz	OBNTVJDHMQTHRY-MRVPVSSYSA-N	0	0	193.231	0.338	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@H]1CC	306712369	345565058	/nfs/dbraw/zinc/56/50/58/345565058.db2.gz	ZDZBOGSILJTWSM-SFYZADRCSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCN(C)Cc1ccnc(C)n1	306712806	345565155	/nfs/dbraw/zinc/56/51/55/345565155.db2.gz	UPVDDHSTKUAUGY-UHFFFAOYSA-N	0	0	175.235	0.850	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@H]1CC	306712370	345565209	/nfs/dbraw/zinc/56/52/09/345565209.db2.gz	ZDZBOGSILJTWSM-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H]1CC	306712368	345565275	/nfs/dbraw/zinc/56/52/75/345565275.db2.gz	ZDZBOGSILJTWSM-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@H]1CC	306712367	345565325	/nfs/dbraw/zinc/56/53/25/345565325.db2.gz	ZDZBOGSILJTWSM-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
CCOC(=O)c1cc(C#N)cc(N)n1	306713474	345565683	/nfs/dbraw/zinc/56/56/83/345565683.db2.gz	CWQYOQFQEQZSOX-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
N#CCOC(=O)c1cccnc1	306713414	345565711	/nfs/dbraw/zinc/56/57/11/345565711.db2.gz	PPNCJJLLRMIDII-UHFFFAOYSA-N	0	0	162.148	0.762	10	30		ACEERN
C#CCCC(=O)N1C[C@H](C)[C@@H](O)C1	306714317	345566086	/nfs/dbraw/zinc/56/60/86/345566086.db2.gz	QKUWCAJFVWWNFE-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
N#CC1(c2nc(CN)no2)CCC1	306713814	345566090	/nfs/dbraw/zinc/56/60/90/345566090.db2.gz	DKZVPFSEWLRTQJ-UHFFFAOYSA-N	0	0	178.195	0.474	10	30		ACEERN
C#CCCC(=O)N1C[C@H](C)[C@H](O)C1	306714311	345566098	/nfs/dbraw/zinc/56/60/98/345566098.db2.gz	QKUWCAJFVWWNFE-DTWKUNHWSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CC(=O)Nc1ccc(NC)nc1	306714050	345566144	/nfs/dbraw/zinc/56/61/44/345566144.db2.gz	WOMUIVKDBYFYSO-UHFFFAOYSA-N	0	0	175.191	0.695	10	30		ACEERN
N#CC1(C2(O)COCCOC2)CCC1	306714046	345566217	/nfs/dbraw/zinc/56/62/17/345566217.db2.gz	WOAGWIQUQHQHOV-UHFFFAOYSA-N	0	0	197.234	0.458	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](O)[C@H](C)C1	306714322	345566303	/nfs/dbraw/zinc/56/63/03/345566303.db2.gz	QKUWCAJFVWWNFE-RKDXNWHRSA-N	0	0	181.235	0.239	10	30		ACEERN
C#CCCC(=O)N1C[C@@H](C)[C@@H](O)C1	306714306	345566408	/nfs/dbraw/zinc/56/64/08/345566408.db2.gz	QKUWCAJFVWWNFE-BDAKNGLRSA-N	0	0	181.235	0.239	10	30		ACEERN
Cn1ncc([C@H](C#N)NC2CC2)n1	306714627	345566836	/nfs/dbraw/zinc/56/68/36/345566836.db2.gz	FKIDMKFPMDEEFP-ZETCQYMHSA-N	0	0	177.211	0.132	10	30		ACEERN
Cn1ncc([C@@H](C#N)NC2CC2)n1	306714626	345567026	/nfs/dbraw/zinc/56/70/26/345567026.db2.gz	FKIDMKFPMDEEFP-SSDOTTSWSA-N	0	0	177.211	0.132	10	30		ACEERN
C[C@H]1C[C@H](O)CN1C1=CC(=O)CC1	306715991	345568172	/nfs/dbraw/zinc/56/81/72/345568172.db2.gz	FTMAHLSKSPTSFL-XVKPBYJWSA-N	0	0	181.235	0.688	10	30		ACEERN
C[C@@H]1C[C@H](O)CN1C1=CC(=O)CC1	306715988	345568262	/nfs/dbraw/zinc/56/82/62/345568262.db2.gz	FTMAHLSKSPTSFL-XCBNKYQSSA-N	0	0	181.235	0.688	10	30		ACEERN
C[C@H]1C[C@@H](O)CN1C1=CC(=O)CC1	306715983	345568264	/nfs/dbraw/zinc/56/82/64/345568264.db2.gz	FTMAHLSKSPTSFL-OIBJUYFYSA-N	0	0	181.235	0.688	10	30		ACEERN
C[C@@H]1C[C@@H](O)CN1C1=CC(=O)CC1	306715979	345568421	/nfs/dbraw/zinc/56/84/21/345568421.db2.gz	FTMAHLSKSPTSFL-GMSGAONNSA-N	0	0	181.235	0.688	10	30		ACEERN
C=CC(=O)Cn1ccnc1	306716565	345568604	/nfs/dbraw/zinc/56/86/04/345568604.db2.gz	FZEAPLFBJLHXMY-UHFFFAOYSA-N	0	0	136.154	0.638	10	30		ACEERN
C#CCNc1ncnc2oncc12	306716333	345568853	/nfs/dbraw/zinc/56/88/53/345568853.db2.gz	TXHOEDQZEMDNIT-UHFFFAOYSA-N	0	0	174.163	0.663	10	30		ACEERN
CO/N=C(/C)c1cc[nH]n1	306717819	345569148	/nfs/dbraw/zinc/56/91/48/345569148.db2.gz	HWCTUDPFDFZEJN-UITAMQMPSA-N	0	0	139.158	0.780	10	30		ACEERN
CONC(=O)c1ccc(C#N)nc1	306717313	345569176	/nfs/dbraw/zinc/56/91/76/345569176.db2.gz	VFBXACPQVNWEDL-UHFFFAOYSA-N	0	0	177.163	0.244	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1cnc(N)nc1	306719680	345570851	/nfs/dbraw/zinc/57/08/51/345570851.db2.gz	YHPNSSQMBMWFGV-MRVPVSSYSA-N	0	0	190.250	0.512	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@H]1COC[C@@H]1O	306719426	345571090	/nfs/dbraw/zinc/57/10/90/345571090.db2.gz	YCFGXIOVQIVIPM-CIUDSAMLSA-N	0	0	183.207	0.113	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cnc(N)nc1	306719681	345571154	/nfs/dbraw/zinc/57/11/54/345571154.db2.gz	YHPNSSQMBMWFGV-QMMMGPOBSA-N	0	0	190.250	0.512	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@@H]1COC[C@H]1O	306719541	345571174	/nfs/dbraw/zinc/57/11/74/345571174.db2.gz	YCFGXIOVQIVIPM-HLTSFMKQSA-N	0	0	183.207	0.113	10	30		ACEERN
Cn1cc(C(=O)C2=COCC2)nn1	306719599	345571219	/nfs/dbraw/zinc/57/12/19/345571219.db2.gz	LGOGYLSMXPHSJD-UHFFFAOYSA-N	0	0	179.179	0.302	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@@H]1COC[C@@H]1O	306719542	345571232	/nfs/dbraw/zinc/57/12/32/345571232.db2.gz	YCFGXIOVQIVIPM-VGMNWLOBSA-N	0	0	183.207	0.113	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@H]1COC[C@H]1O	306719543	345571248	/nfs/dbraw/zinc/57/12/48/345571248.db2.gz	YCFGXIOVQIVIPM-YIZRAAEISA-N	0	0	183.207	0.113	10	30		ACEERN
N/C(NC[C@H]1CCCSC1)=[NH+]\O	306720483	345571517	/nfs/dbraw/zinc/57/15/17/345571517.db2.gz	NNOMUAUTZJOVOD-ZCFIWIBFSA-N	0	0	189.284	0.423	10	30		ACEERN
O=C(Cn1cncn1)C1=COCC1	306720226	345571642	/nfs/dbraw/zinc/57/16/42/345571642.db2.gz	MOOPXVXIDNOWKV-UHFFFAOYSA-N	0	0	179.179	0.151	10	30		ACEERN
C#CCON1C(=O)CC(C)CC1=O	306720322	345571657	/nfs/dbraw/zinc/57/16/57/345571657.db2.gz	MZLHBKLNWIUPSF-UHFFFAOYSA-N	0	0	181.191	0.336	10	30		ACEERN
N/C(NC[C@@H]1CCCSC1)=[NH+]\O	306720482	345571684	/nfs/dbraw/zinc/57/16/84/345571684.db2.gz	NNOMUAUTZJOVOD-LURJTMIESA-N	0	0	189.284	0.423	10	30		ACEERN
C=C(C)C(=O)c1cnn(C)n1	306749403	345590757	/nfs/dbraw/zinc/59/07/57/345590757.db2.gz	HZLLJYZWAMIMSL-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
CCc1nn(C[C@H](C)O)c(N)c1C#N	306721032	345571942	/nfs/dbraw/zinc/57/19/42/345571942.db2.gz	DEHJGIOTALNDNL-LURJTMIESA-N	0	0	194.238	0.280	10	30		ACEERN
COC(=O)Cc1nccc(C#N)c1N	306721197	345572043	/nfs/dbraw/zinc/57/20/43/345572043.db2.gz	OIXMQZNXFYLSBW-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CC(C)N=Nc1cnnn1C	306721283	345572046	/nfs/dbraw/zinc/57/20/46/345572046.db2.gz	DKTUFJQIXGRYGJ-UHFFFAOYSA-N	0	0	153.189	0.623	10	30		ACEERN
CCc1nn(C[C@@H](C)O)c(N)c1C#N	306721035	345572194	/nfs/dbraw/zinc/57/21/94/345572194.db2.gz	DEHJGIOTALNDNL-ZCFIWIBFSA-N	0	0	194.238	0.280	10	30		ACEERN
C[C@H](C#N)CN1C2COCC1COC2	306720691	345572226	/nfs/dbraw/zinc/57/22/26/345572226.db2.gz	HKEQFQGTXBOGIM-XNWIYYODSA-N	0	0	196.250	0.246	10	30		ACEERN
C[C@@H](C#N)CN1C2COCC1COC2	306720684	345572230	/nfs/dbraw/zinc/57/22/30/345572230.db2.gz	HKEQFQGTXBOGIM-IDKOKCKLSA-N	0	0	196.250	0.246	10	30		ACEERN
S=C(NN=C1COC1)NC1CCC1	306721493	345572381	/nfs/dbraw/zinc/57/23/81/345572381.db2.gz	HWVSNOFRGFCRLD-UHFFFAOYSA-N	0	0	199.279	0.389	10	30		ACEERN
N#Cc1cc(F)cc(F)c1C(N)=O	306722090	345572383	/nfs/dbraw/zinc/57/23/83/345572383.db2.gz	PQSOOBJYPXAOHA-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
N#CC1(C(=O)N2CC2)CCOCC1	306723356	345573720	/nfs/dbraw/zinc/57/37/20/345573720.db2.gz	GWOYMMBCAIKENR-UHFFFAOYSA-N	0	0	180.207	0.149	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@@]12CCOC2	306724126	345574487	/nfs/dbraw/zinc/57/44/87/345574487.db2.gz	IBCXGTLIRDTPJL-WCBMZHEXSA-N	0	0	180.203	0.589	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@]12CCOC2	306724127	345574710	/nfs/dbraw/zinc/57/47/10/345574710.db2.gz	IBCXGTLIRDTPJL-WPRPVWTQSA-N	0	0	180.203	0.589	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@]12CCOC2	306724125	345574785	/nfs/dbraw/zinc/57/47/85/345574785.db2.gz	IBCXGTLIRDTPJL-SCZZXKLOSA-N	0	0	180.203	0.589	10	30		ACEERN
C#CCOC(=O)[C@H]1C[C@@]12CCOC2	306724124	345574951	/nfs/dbraw/zinc/57/49/51/345574951.db2.gz	IBCXGTLIRDTPJL-PSASIEDQSA-N	0	0	180.203	0.589	10	30		ACEERN
C=C[C@@H](CO)Nc1ccc(C#N)nc1	306724579	345575147	/nfs/dbraw/zinc/57/51/47/345575147.db2.gz	IZBWAXXXVHBDAG-QMMMGPOBSA-N	0	0	189.218	0.912	10	30		ACEERN
C=C[C@H](CO)Nc1ccc(C#N)nc1	306724578	345575454	/nfs/dbraw/zinc/57/54/54/345575454.db2.gz	IZBWAXXXVHBDAG-MRVPVSSYSA-N	0	0	189.218	0.912	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cncnc1N	306725513	345575879	/nfs/dbraw/zinc/57/58/79/345575879.db2.gz	KOFYBMMZSMDUCA-LURJTMIESA-N	0	0	191.190	0.237	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cncnc1N	306725514	345576029	/nfs/dbraw/zinc/57/60/29/345576029.db2.gz	KOFYBMMZSMDUCA-ZCFIWIBFSA-N	0	0	191.190	0.237	10	30		ACEERN
COC(=O)Cc1c(C#N)ccnc1N	306726664	345576810	/nfs/dbraw/zinc/57/68/10/345576810.db2.gz	ZZJCOUDXKLHMCO-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C#CCONc1c([N+](=O)[O-])ncn1C	306728742	345578022	/nfs/dbraw/zinc/57/80/22/345578022.db2.gz	NWSRTRCWWQTIOC-UHFFFAOYSA-N	0	0	196.166	0.305	10	30		ACEERN
N#CC1(C(=O)NCCF)CC1	306728636	345578181	/nfs/dbraw/zinc/57/81/81/345578181.db2.gz	BZALFLOCVIOHRP-UHFFFAOYSA-N	0	0	156.160	0.376	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@H](CO)C1	306729014	345578595	/nfs/dbraw/zinc/57/85/95/345578595.db2.gz	ODZLYDSJWJYONA-IUCAKERBSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@H](CO)C1	306729012	345578620	/nfs/dbraw/zinc/57/86/20/345578620.db2.gz	ODZLYDSJWJYONA-DTWKUNHWSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@@H](CO)C1	306729016	345578687	/nfs/dbraw/zinc/57/86/87/345578687.db2.gz	ODZLYDSJWJYONA-RKDXNWHRSA-N	0	0	196.250	0.567	10	30		ACEERN
C=C(C)CCN1CC(=O)NC1=O	306728940	345578761	/nfs/dbraw/zinc/57/87/61/345578761.db2.gz	CHPKAEUYJLTALD-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@@H](CO)C1	306729010	345578806	/nfs/dbraw/zinc/57/88/06/345578806.db2.gz	ODZLYDSJWJYONA-BDAKNGLRSA-N	0	0	196.250	0.567	10	30		ACEERN
CC1CC(=Nn2cncn2)C1	306729720	345579289	/nfs/dbraw/zinc/57/92/89/345579289.db2.gz	OVFAYJPMFUGCNF-UHFFFAOYSA-N	0	0	150.185	0.912	10	30		ACEERN
C1C[C@H](ON=C2COC2)CO1	306730987	345579516	/nfs/dbraw/zinc/57/95/16/345579516.db2.gz	QAMDERRZOLICDB-ZETCQYMHSA-N	0	0	157.169	0.178	10	30		ACEERN
C1C[C@@H](ON=C2COC2)CO1	306730985	345579637	/nfs/dbraw/zinc/57/96/37/345579637.db2.gz	QAMDERRZOLICDB-SSDOTTSWSA-N	0	0	157.169	0.178	10	30		ACEERN
COC(=O)c1c(N)ccc(C#N)c1N	306731841	345580212	/nfs/dbraw/zinc/58/02/12/345580212.db2.gz	GSPWIYOPMSTPLQ-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
Cn1ccnc1CNC1(C#N)CCC1	306734290	345581594	/nfs/dbraw/zinc/58/15/94/345581594.db2.gz	UPXZJGJAJAQSIM-UHFFFAOYSA-N	0	0	190.250	0.956	10	30		ACEERN
C#CCONc1ccc([N+](=O)[O-])nc1	306733611	345581756	/nfs/dbraw/zinc/58/17/56/345581756.db2.gz	TUCOQBZVJJLCKX-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
C=CC(=O)Cc1cnsn1	306799951	345622667	/nfs/dbraw/zinc/62/26/67/345622667.db2.gz	NJQXRZCAVVASSC-UHFFFAOYSA-N	0	0	154.194	0.836	10	30		ACEERN
c1ncc(N=NC2COC2)cn1	306734595	345582227	/nfs/dbraw/zinc/58/22/27/345582227.db2.gz	UXXZHOHQGHQKEO-UHFFFAOYSA-N	0	0	164.168	0.275	10	30		ACEERN
C[C@H](/C(N)=N/O)N1CC(C)(C)C1	306737149	345584051	/nfs/dbraw/zinc/58/40/51/345584051.db2.gz	RCBOWEWXZUMOOT-ZCFIWIBFSA-N	0	0	171.244	0.463	10	30		ACEERN
C#C[C@H](CCC)Nc1ncnc(N)n1	306737601	345584055	/nfs/dbraw/zinc/58/40/55/345584055.db2.gz	ZEOALDCUYQRIFB-SSDOTTSWSA-N	0	0	191.238	0.668	10	30		ACEERN
C[C@@H](/C(N)=N/O)N1CC(C)(C)C1	306737148	345584056	/nfs/dbraw/zinc/58/40/56/345584056.db2.gz	RCBOWEWXZUMOOT-LURJTMIESA-N	0	0	171.244	0.463	10	30		ACEERN
C#C[C@@H](CCC)Nc1ncnc(N)n1	306737603	345584093	/nfs/dbraw/zinc/58/40/93/345584093.db2.gz	ZEOALDCUYQRIFB-ZETCQYMHSA-N	0	0	191.238	0.668	10	30		ACEERN
C/C=C/CNC(=O)CC#N	306741644	345586022	/nfs/dbraw/zinc/58/60/22/345586022.db2.gz	DVWYDNTVTCLHFY-NSCUHMNNSA-N	0	0	138.170	0.592	10	30		ACEERN
CNC(Nc1cscc1C)=[NH+]N	306742601	345586648	/nfs/dbraw/zinc/58/66/48/345586648.db2.gz	GBWVJNNSJSMGNA-UHFFFAOYSA-N	0	0	184.268	0.918	10	30		ACEERN
CC(C)NC(N=N)N[C@@H]1CC[C@@H]1C	306742959	345586832	/nfs/dbraw/zinc/58/68/32/345586832.db2.gz	WLGQVOIUHDIHLZ-JGVFFNPUSA-N	0	0	184.287	0.602	10	30		ACEERN
CC(C)NC(N=N)N[C@@H]1CC[C@H]1C	306742958	345586835	/nfs/dbraw/zinc/58/68/35/345586835.db2.gz	WLGQVOIUHDIHLZ-HTQZYQBOSA-N	0	0	184.287	0.602	10	30		ACEERN
C#CCN[C@@](C)(C#N)[C@H]1CCCCN1	306743140	345587226	/nfs/dbraw/zinc/58/72/26/345587226.db2.gz	WRFIPWIXHPTJKV-MNOVXSKESA-N	0	0	191.278	0.634	10	30		ACEERN
C#CC(=O)NCc1cccc(C)n1	306743847	345587288	/nfs/dbraw/zinc/58/72/88/345587288.db2.gz	XOKRXEYFWPWPMX-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CCN[C@@](C)(C#N)[C@@H]1CCCCN1	306743141	345587412	/nfs/dbraw/zinc/58/74/12/345587412.db2.gz	WRFIPWIXHPTJKV-QWRGUYRKSA-N	0	0	191.278	0.634	10	30		ACEERN
C#CCN[C@](C)(C#N)[C@@H]1CCCCN1	306743142	345587450	/nfs/dbraw/zinc/58/74/50/345587450.db2.gz	WRFIPWIXHPTJKV-WDEREUQCSA-N	0	0	191.278	0.634	10	30		ACEERN
C#CCN[C@](C)(C#N)[C@H]1CCCCN1	306743139	345587648	/nfs/dbraw/zinc/58/76/48/345587648.db2.gz	WRFIPWIXHPTJKV-GHMZBOCLSA-N	0	0	191.278	0.634	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1noc(C)n1	306746167	345588538	/nfs/dbraw/zinc/58/85/38/345588538.db2.gz	DEVORFWDFAHALN-YFKPBYRVSA-N	0	0	179.179	0.188	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)C[C@@H]1O	306746010	345588604	/nfs/dbraw/zinc/58/86/04/345588604.db2.gz	IOJTYYBUCMKXRN-XVKPBYJWSA-N	0	0	181.235	0.546	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)C[C@@H]1O	306746009	345588723	/nfs/dbraw/zinc/58/87/23/345588723.db2.gz	IOJTYYBUCMKXRN-XCBNKYQSSA-N	0	0	181.235	0.546	10	30		ACEERN
C[C@H]1CN(C2=CC(=O)CC2)C[C@H]1O	306746007	345588755	/nfs/dbraw/zinc/58/87/55/345588755.db2.gz	IOJTYYBUCMKXRN-OIBJUYFYSA-N	0	0	181.235	0.546	10	30		ACEERN
C#CC(=O)N[C@H](C)c1noc(C)n1	306746163	345588777	/nfs/dbraw/zinc/58/87/77/345588777.db2.gz	DEVORFWDFAHALN-RXMQYKEDSA-N	0	0	179.179	0.188	10	30		ACEERN
C[C@@H]1CN(C2=CC(=O)CC2)C[C@H]1O	306746006	345588792	/nfs/dbraw/zinc/58/87/92/345588792.db2.gz	IOJTYYBUCMKXRN-GMSGAONNSA-N	0	0	181.235	0.546	10	30		ACEERN
C#C[C@](C)(CC)NC=O	306746354	345589090	/nfs/dbraw/zinc/58/90/90/345589090.db2.gz	IVCMMLNUXHRFOM-SSDOTTSWSA-N	0	0	125.171	0.534	10	30		ACEERN
C#C[C@@](C)(CC)NC=O	306746355	345589092	/nfs/dbraw/zinc/58/90/92/345589092.db2.gz	IVCMMLNUXHRFOM-ZETCQYMHSA-N	0	0	125.171	0.534	10	30		ACEERN
CCN(CC#N)[C@H](C)CO	306746692	345589185	/nfs/dbraw/zinc/58/91/85/345589185.db2.gz	DHAYGKNZYQNQCM-SSDOTTSWSA-N	0	0	142.202	0.213	10	30		ACEERN
C=C(C)CCN1CCNC1=O	306747066	345589315	/nfs/dbraw/zinc/58/93/15/345589315.db2.gz	IXHITMFWJORRMJ-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
N=CC(=O)C=Cc1ccccc1	306748767	345590167	/nfs/dbraw/zinc/59/01/67/345590167.db2.gz	HKQNYFITTNNLHY-UHFFFAOYSA-N	0	0	159.188	0.566	10	30		ACEERN
NN=C(N)c1csc(Cl)c1	306750093	345590792	/nfs/dbraw/zinc/59/07/92/345590792.db2.gz	KKRLWMIAJSKSLI-UHFFFAOYSA-N	0	0	175.644	0.981	10	30		ACEERN
N#Cc1cnc(NCCF)c(N)c1	306749629	345590804	/nfs/dbraw/zinc/59/08/04/345590804.db2.gz	LXHVDYUKHTXSMG-UHFFFAOYSA-N	0	0	180.186	0.917	10	30		ACEERN
C#CCN(C)c1ccc(N)nc1	306750069	345590822	/nfs/dbraw/zinc/59/08/22/345590822.db2.gz	KINUHQKHEDEEHF-UHFFFAOYSA-N	0	0	161.208	0.733	10	30		ACEERN
C[C@H](O)COc1cccnc1C#N	306750294	345591210	/nfs/dbraw/zinc/59/12/10/345591210.db2.gz	GOYARYBLAANFBL-ZETCQYMHSA-N	0	0	178.191	0.713	10	30		ACEERN
CC[C@@H]1O[C@H](C#N)CN[C@@H]1C	306750407	345591220	/nfs/dbraw/zinc/59/12/20/345591220.db2.gz	MNSCZMODGFHHRR-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H](O)COc1cccnc1C#N	306750293	345591227	/nfs/dbraw/zinc/59/12/27/345591227.db2.gz	GOYARYBLAANFBL-SSDOTTSWSA-N	0	0	178.191	0.713	10	30		ACEERN
CC[C@@H]1O[C@@H](C#N)CN[C@@H]1C	306750405	345591231	/nfs/dbraw/zinc/59/12/31/345591231.db2.gz	MNSCZMODGFHHRR-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
C=CCNC(=O)NCC#CC	306750252	345591253	/nfs/dbraw/zinc/59/12/53/345591253.db2.gz	GJXNGONIZDXZRB-UHFFFAOYSA-N	0	0	152.197	0.495	10	30		ACEERN
CC[C@@H]1O[C@@H](C#N)CN[C@H]1C	306750406	345591255	/nfs/dbraw/zinc/59/12/55/345591255.db2.gz	MNSCZMODGFHHRR-FXQIFTODSA-N	0	0	154.213	0.665	10	30		ACEERN
CC[C@@H]1O[C@H](C#N)CN[C@H]1C	306750409	345591277	/nfs/dbraw/zinc/59/12/77/345591277.db2.gz	MNSCZMODGFHHRR-RNJXMRFFSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@@H](C)OC	306751367	345591516	/nfs/dbraw/zinc/59/15/16/345591516.db2.gz	KBKJFMLSQZURBP-NKWVEPMBSA-N	0	0	155.197	0.159	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@H](C)OC	306751366	345591719	/nfs/dbraw/zinc/59/17/19/345591719.db2.gz	KBKJFMLSQZURBP-BQBZGAKWSA-N	0	0	155.197	0.159	10	30		ACEERN
C[C@@H](C#N)C(=O)Nn1cn[nH]c1=S	306752089	345592071	/nfs/dbraw/zinc/59/20/71/345592071.db2.gz	IKVZSRXZGNVYGJ-BYPYZUCNSA-N	0	0	197.223	0.170	10	30		ACEERN
CC#CCNC(=S)NCCC	306752714	345592134	/nfs/dbraw/zinc/59/21/34/345592134.db2.gz	IRZCCFQQLTZSHA-UHFFFAOYSA-N	0	0	170.281	0.884	10	30		ACEERN
C[C@H](C#N)C(=O)Nn1cn[nH]c1=S	306752092	345592268	/nfs/dbraw/zinc/59/22/68/345592268.db2.gz	IKVZSRXZGNVYGJ-SCSAIBSYSA-N	0	0	197.223	0.170	10	30		ACEERN
C=CCNC(=S)NCC#CC	306753284	345592620	/nfs/dbraw/zinc/59/26/20/345592620.db2.gz	JEKIHOFOEOKIGZ-UHFFFAOYSA-N	0	0	168.265	0.660	10	30		ACEERN
C=C(C)Cn1nc(N)sc1=O	306753259	345592628	/nfs/dbraw/zinc/59/26/28/345592628.db2.gz	JCBQRCWARQCPNS-UHFFFAOYSA-N	0	0	171.225	0.463	10	30		ACEERN
CC#CCNC(=O)Nc1ncco1	306755086	345592820	/nfs/dbraw/zinc/59/28/20/345592820.db2.gz	KSOIQQFYNNRQEE-UHFFFAOYSA-N	0	0	179.179	0.819	10	30		ACEERN
C=CCON1CCC(=O)C1	306755397	345593261	/nfs/dbraw/zinc/59/32/61/345593261.db2.gz	OYDXUZPPWUXIRM-UHFFFAOYSA-N	0	0	141.170	0.379	10	30		ACEERN
O=C(CCS)N1C[C@H]2C[C@H]2C1	306756161	345593742	/nfs/dbraw/zinc/59/37/42/345593742.db2.gz	RCCDKERJIPBODS-KNVOCYPGSA-N	0	0	171.265	0.785	10	30		ACEERN
C(=N/NC1CC1)\c1ncc[nH]1	306757356	345594102	/nfs/dbraw/zinc/59/41/02/345594102.db2.gz	NDHOBILYQCAWMX-BJMVGYQFSA-N	0	0	150.185	0.496	10	30		ACEERN
Cn1ncc(C2=CCCC2=O)n1	306757227	345594239	/nfs/dbraw/zinc/59/42/39/345594239.db2.gz	NARNEBJFOMWCNT-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
CC=CC(=O)c1cn(C)nn1	306757681	345594470	/nfs/dbraw/zinc/59/44/70/345594470.db2.gz	SMSKNLFPKWGENK-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C#CCOC(=O)Nc1cc(C)[nH]n1	306757729	345594692	/nfs/dbraw/zinc/59/46/92/345594692.db2.gz	NTPGNQGUVNLMGP-UHFFFAOYSA-N	0	0	179.179	0.900	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCO[C@@H]1C	306759295	345595151	/nfs/dbraw/zinc/59/51/51/345595151.db2.gz	PIKBXMVGVQJUEJ-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
CC(O)=C(C#N)C(=O)C(C)C	306758704	345595210	/nfs/dbraw/zinc/59/52/10/345595210.db2.gz	ORNAVIXYYQJDBT-SSDOTTSWSA-N	0	0	153.181	0.940	10	30		ACEERN
CC1(C)COC[C@@]1(N)C#N	306758771	345595250	/nfs/dbraw/zinc/59/52/50/345595250.db2.gz	VPMYWSRXTLITPL-ZETCQYMHSA-N	0	0	140.186	0.264	10	30		ACEERN
C#CCNC(=O)c1cscc1C#N	306759067	345595262	/nfs/dbraw/zinc/59/52/62/345595262.db2.gz	WDKKIQZDNBPCCH-UHFFFAOYSA-N	0	0	190.227	0.983	10	30		ACEERN
CC(O)=C(C#N)C(=O)C(C)C	306758709	345595281	/nfs/dbraw/zinc/59/52/81/345595281.db2.gz	ORNAVIXYYQJDBT-ZETCQYMHSA-N	0	0	153.181	0.940	10	30		ACEERN
CC1(C)COC[C@]1(N)C#N	306758769	345595532	/nfs/dbraw/zinc/59/55/32/345595532.db2.gz	VPMYWSRXTLITPL-SSDOTTSWSA-N	0	0	140.186	0.264	10	30		ACEERN
COC(=O)N[C@@]1(C#N)CCSC1	306759404	345595834	/nfs/dbraw/zinc/59/58/34/345595834.db2.gz	VEGYZDVPVSIEML-SSDOTTSWSA-N	0	0	186.236	0.742	10	30		ACEERN
CC(C)C1(O)CN(C(C)(C)C#N)C1	306759828	345595856	/nfs/dbraw/zinc/59/58/56/345595856.db2.gz	PWTRHAFATJOMLM-UHFFFAOYSA-N	0	0	182.267	0.991	10	30		ACEERN
Cc1cccc(/C=N/N)c1O	306759689	345595899	/nfs/dbraw/zinc/59/58/99/345595899.db2.gz	WUHGUBNCVYCFEV-BJMVGYQFSA-N	0	0	150.181	0.993	10	30		ACEERN
COC(=O)N[C@]1(C#N)CCSC1	306759405	345595930	/nfs/dbraw/zinc/59/59/30/345595930.db2.gz	VEGYZDVPVSIEML-ZETCQYMHSA-N	0	0	186.236	0.742	10	30		ACEERN
CC(C)(C#N)CC(=O)NO	306759558	345596084	/nfs/dbraw/zinc/59/60/84/345596084.db2.gz	PMCGIBSNGJHOLE-UHFFFAOYSA-N	0	0	142.158	0.432	10	30		ACEERN
O=c1cnccn1CCS	306759611	345596300	/nfs/dbraw/zinc/59/63/00/345596300.db2.gz	PSHBEHFOARKTEX-UHFFFAOYSA-N	0	0	156.210	0.173	10	30		ACEERN
CN(C)C(=O)CC1(C#N)CC1	306760122	345596594	/nfs/dbraw/zinc/59/65/94/345596594.db2.gz	WFVDWNNVIUYJJX-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
CC1(C)CC(NC(=O)C/C(N)=N/O)C1	306761831	345597939	/nfs/dbraw/zinc/59/79/39/345597939.db2.gz	DBKQPMQDSCPWAL-UHFFFAOYSA-N	0	0	199.254	0.428	10	30		ACEERN
C#CC(=O)N[C@@H]1CC1(C)C	306762134	345598019	/nfs/dbraw/zinc/59/80/19/345598019.db2.gz	SPCAQEIWQFYQQY-ZCFIWIBFSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCONCCC1CC1	306762050	345598086	/nfs/dbraw/zinc/59/80/86/345598086.db2.gz	XSOMDXLBAUFEMD-UHFFFAOYSA-N	0	0	139.198	0.941	10	30		ACEERN
C#CC(=O)N[C@H]1CC1(C)C	306762133	345598102	/nfs/dbraw/zinc/59/81/02/345598102.db2.gz	SPCAQEIWQFYQQY-LURJTMIESA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCNC1(c2noc(C)n2)CCC1	306762689	345598763	/nfs/dbraw/zinc/59/87/63/345598763.db2.gz	DXWAAHIFDKLLOY-UHFFFAOYSA-N	0	0	191.234	0.980	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)[C@H](CO)C1	306763852	345599118	/nfs/dbraw/zinc/59/91/18/345599118.db2.gz	GOYRRBHBZKMABG-BDAKNGLRSA-N	0	0	181.235	0.097	10	30		ACEERN
CC#CCn1c(C)c(C)[nH]c1=O	306763182	345599143	/nfs/dbraw/zinc/59/91/43/345599143.db2.gz	UKTCLYVLUQSNES-UHFFFAOYSA-N	0	0	164.208	0.817	10	30		ACEERN
CC(C)(O)CN1CC[C@](F)(C#N)C1	306763195	345599404	/nfs/dbraw/zinc/59/94/04/345599404.db2.gz	ULIUHTHTOKZSAZ-VIFPVBQESA-N	0	0	186.230	0.695	10	30		ACEERN
C#CCOC(=O)Nc1cn[nH]c1	306763701	345599435	/nfs/dbraw/zinc/59/94/35/345599435.db2.gz	UTOIJIGKFSSCOE-UHFFFAOYSA-N	0	0	165.152	0.591	10	30		ACEERN
C#CCNc1nccn(C(F)F)c1=O	306764351	345599809	/nfs/dbraw/zinc/59/98/09/345599809.db2.gz	GZIQYPHOUGDRLX-UHFFFAOYSA-N	0	0	199.160	0.684	10	30		ACEERN
N#Cc1nccn1C[C@H]1CCC(=O)N1	306764808	345599824	/nfs/dbraw/zinc/59/98/24/345599824.db2.gz	ZLEZODNQUBPNRN-SSDOTTSWSA-N	0	0	190.206	0.033	10	30		ACEERN
N#Cc1nccn1C[C@@H]1CCC(=O)N1	306764810	345599877	/nfs/dbraw/zinc/59/98/77/345599877.db2.gz	ZLEZODNQUBPNRN-ZETCQYMHSA-N	0	0	190.206	0.033	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]2CC[C@H]1O2	306764461	345599911	/nfs/dbraw/zinc/59/99/11/345599911.db2.gz	HIFHWEGXZJXWEF-XHNCKOQMSA-N	0	0	179.219	0.303	10	30		ACEERN
C[C@@H]1COCCCN1CC=O	306764837	345599998	/nfs/dbraw/zinc/59/99/98/345599998.db2.gz	ZNMBAANNFFZEJK-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
C#CCN(C)c1nn(C)cc1N	306765947	345600690	/nfs/dbraw/zinc/60/06/90/345600690.db2.gz	NPNRWGSRQNREMT-UHFFFAOYSA-N	0	0	164.212	0.072	10	30		ACEERN
C[C@@H](NC1=CC(=O)CC1)C(C)(C)O	306766802	345600971	/nfs/dbraw/zinc/60/09/71/345600971.db2.gz	OHPDEQNBRNANMC-SSDOTTSWSA-N	0	0	183.251	0.982	10	30		ACEERN
CC#CC(=O)NCc1ccnn1C	306766547	345601008	/nfs/dbraw/zinc/60/10/08/345601008.db2.gz	WTEXBEHUERXOGB-UHFFFAOYSA-N	0	0	177.207	0.060	10	30		ACEERN
C#CCON1CCOC1=O	306766062	345601426	/nfs/dbraw/zinc/60/14/26/345601426.db2.gz	NRAOXVVIJUCJAZ-UHFFFAOYSA-N	0	0	141.126	0.003	10	30		ACEERN
C#C[C@](C)(CC)Nc1n[nH]c(N)n1	306767433	345601873	/nfs/dbraw/zinc/60/18/73/345601873.db2.gz	OXHQBTYBWIERGR-MRVPVSSYSA-N	0	0	179.227	0.601	10	30		ACEERN
C[C@H](NC1=CC(=O)CC1)C(C)(C)O	306766803	345601650	/nfs/dbraw/zinc/60/16/50/345601650.db2.gz	OHPDEQNBRNANMC-ZETCQYMHSA-N	0	0	183.251	0.982	10	30		ACEERN
C#C[C@@](C)(CC)Nc1n[nH]c(N)n1	306767434	345601972	/nfs/dbraw/zinc/60/19/72/345601972.db2.gz	OXHQBTYBWIERGR-QMMMGPOBSA-N	0	0	179.227	0.601	10	30		ACEERN
C#CCN(C)c1ncnc(C)c1F	306766880	345601985	/nfs/dbraw/zinc/60/19/85/345601985.db2.gz	XGXCMZXNZBINSU-UHFFFAOYSA-N	0	0	179.198	0.994	10	30		ACEERN
CCOC(=O)c1cnc(N)cc1C#N	306767792	345602251	/nfs/dbraw/zinc/60/22/51/345602251.db2.gz	PHJPPJZPBYEERZ-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#CC[C@H](C)N1C(=O)CN(C)C1=O	306767893	345602410	/nfs/dbraw/zinc/60/24/10/345602410.db2.gz	YNZGQOXRSRCPBT-ZETCQYMHSA-N	0	0	180.207	0.292	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)CN(C)C1=O	306767892	345602525	/nfs/dbraw/zinc/60/25/25/345602525.db2.gz	YNZGQOXRSRCPBT-SSDOTTSWSA-N	0	0	180.207	0.292	10	30		ACEERN
C#C[C@@](C)(CC)NC#N	306768419	345602886	/nfs/dbraw/zinc/60/28/86/345602886.db2.gz	PUCZVPHRLBSMIF-ZETCQYMHSA-N	0	0	122.171	0.859	10	30		ACEERN
C#C[C@](C)(CC)NC#N	306768418	345602963	/nfs/dbraw/zinc/60/29/63/345602963.db2.gz	PUCZVPHRLBSMIF-SSDOTTSWSA-N	0	0	122.171	0.859	10	30		ACEERN
C#CCN1CC[C@](O)(C(F)(F)F)C1	306769123	345603433	/nfs/dbraw/zinc/60/34/33/345603433.db2.gz	ZZKZZDCUBYCTRD-SSDOTTSWSA-N	0	0	193.168	0.619	10	30		ACEERN
C#CCN1CC[C@@](O)(C(F)(F)F)C1	306769125	345603504	/nfs/dbraw/zinc/60/35/04/345603504.db2.gz	ZZKZZDCUBYCTRD-ZETCQYMHSA-N	0	0	193.168	0.619	10	30		ACEERN
N#C[C@@]1(C[C@@H]2CO2)CCCCN1	306771031	345604020	/nfs/dbraw/zinc/60/40/20/345604020.db2.gz	GBAVXNAKVVFXMB-BDAKNGLRSA-N	0	0	166.224	0.811	10	30		ACEERN
N#CCN[C@H]1C[C@@H]2C[C@@H]2C1	306771124	345604132	/nfs/dbraw/zinc/60/41/32/345604132.db2.gz	GHMIECWKDRFAPX-RNLVFQAGSA-N	0	0	136.198	0.898	10	30		ACEERN
N#C[C@]1(C[C@H]2CO2)CCCCN1	306771032	345604158	/nfs/dbraw/zinc/60/41/58/345604158.db2.gz	GBAVXNAKVVFXMB-DTWKUNHWSA-N	0	0	166.224	0.811	10	30		ACEERN
N#C[C@@]1(C[C@H]2CO2)CCCCN1	306771033	345604172	/nfs/dbraw/zinc/60/41/72/345604172.db2.gz	GBAVXNAKVVFXMB-IUCAKERBSA-N	0	0	166.224	0.811	10	30		ACEERN
N#C[C@]1(C[C@@H]2CO2)CCCCN1	306771034	345604283	/nfs/dbraw/zinc/60/42/83/345604283.db2.gz	GBAVXNAKVVFXMB-RKDXNWHRSA-N	0	0	166.224	0.811	10	30		ACEERN
O=C[C@@H]1CC[C@H]([C@H]2CCOC2)O1	306771726	345604423	/nfs/dbraw/zinc/60/44/23/345604423.db2.gz	GRVNUWOFBKEXGD-XHNCKOQMSA-N	0	0	170.208	0.769	10	30		ACEERN
O=C[C@@H]1CC[C@H]([C@@H]2CCOC2)O1	306771724	345604534	/nfs/dbraw/zinc/60/45/34/345604534.db2.gz	GRVNUWOFBKEXGD-HRDYMLBCSA-N	0	0	170.208	0.769	10	30		ACEERN
O=C[C@@H]1CC[C@@H]([C@H]2CCOC2)O1	306771723	345604705	/nfs/dbraw/zinc/60/47/05/345604705.db2.gz	GRVNUWOFBKEXGD-CIUDSAMLSA-N	0	0	170.208	0.769	10	30		ACEERN
O=C[C@@H]1CC[C@@H]([C@@H]2CCOC2)O1	306771725	345604734	/nfs/dbraw/zinc/60/47/34/345604734.db2.gz	GRVNUWOFBKEXGD-VGMNWLOBSA-N	0	0	170.208	0.769	10	30		ACEERN
C#CCCN[S@@](=O)CC	306771421	345604844	/nfs/dbraw/zinc/60/48/44/345604844.db2.gz	CIWQGWZGLJUYMU-VIFPVBQESA-N	0	0	145.227	0.283	10	30		ACEERN
C#CCCN[S@](=O)CC	306771418	345604863	/nfs/dbraw/zinc/60/48/63/345604863.db2.gz	CIWQGWZGLJUYMU-SECBINFHSA-N	0	0	145.227	0.283	10	30		ACEERN
C#CCCCN[S@@](=O)CC	306772036	345604991	/nfs/dbraw/zinc/60/49/91/345604991.db2.gz	CYBQJOLRPSEVNF-JTQLQIEISA-N	0	0	159.254	0.673	10	30		ACEERN
C#CCCCN[S@](=O)CC	306772037	345605086	/nfs/dbraw/zinc/60/50/86/345605086.db2.gz	CYBQJOLRPSEVNF-SNVBAGLBSA-N	0	0	159.254	0.673	10	30		ACEERN
CCc1cnc(C(N)=NN)s1	306772977	345605905	/nfs/dbraw/zinc/60/59/05/345605905.db2.gz	SZWSPRCBHUMUGU-UHFFFAOYSA-N	0	0	170.241	0.285	10	30		ACEERN
CO[C@@H](C(C)C)[C@@H](N)C#N	306774045	345606160	/nfs/dbraw/zinc/60/61/60/345606160.db2.gz	JKUPZOKXEILQOC-BQBZGAKWSA-N	0	0	142.202	0.508	10	30		ACEERN
CO[C@@H](C(C)C)[C@H](N)C#N	306774048	345606212	/nfs/dbraw/zinc/60/62/12/345606212.db2.gz	JKUPZOKXEILQOC-RQJHMYQMSA-N	0	0	142.202	0.508	10	30		ACEERN
CO[C@H](C(C)C)[C@@H](N)C#N	306774046	345606228	/nfs/dbraw/zinc/60/62/28/345606228.db2.gz	JKUPZOKXEILQOC-NKWVEPMBSA-N	0	0	142.202	0.508	10	30		ACEERN
CO[C@H](C(C)C)[C@H](N)C#N	306774047	345606324	/nfs/dbraw/zinc/60/63/24/345606324.db2.gz	JKUPZOKXEILQOC-RNFRBKRXSA-N	0	0	142.202	0.508	10	30		ACEERN
C[C@@H](C=O)Cc1nncn1C	306775104	345606626	/nfs/dbraw/zinc/60/66/26/345606626.db2.gz	WJKDBKYXPOVJIM-ZCFIWIBFSA-N	0	0	153.185	0.193	10	30		ACEERN
C[C@H](C=O)Cc1nncn1C	306775103	345606744	/nfs/dbraw/zinc/60/67/44/345606744.db2.gz	WJKDBKYXPOVJIM-LURJTMIESA-N	0	0	153.185	0.193	10	30		ACEERN
C#CCON=c1nc(N)cc[nH]1	306775543	345606790	/nfs/dbraw/zinc/60/67/90/345606790.db2.gz	XBBOWAHEDYUUHT-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
CCOC1(C#N)CCN(CC#N)CC1	306779970	345609243	/nfs/dbraw/zinc/60/92/43/345609243.db2.gz	BOPOMSUFHYDKEK-UHFFFAOYSA-N	0	0	193.250	0.905	10	30		ACEERN
C#CC[C@@H](C)NC(=O)c1cnsn1	306780275	345609629	/nfs/dbraw/zinc/60/96/29/345609629.db2.gz	CAZXAVIDPDBNKQ-ZCFIWIBFSA-N	0	0	195.247	0.680	10	30		ACEERN
Cn1cc(C(=O)C2=CCCCO2)nn1	306780225	345609705	/nfs/dbraw/zinc/60/97/05/345609705.db2.gz	BVSKIPGPXCWWIB-UHFFFAOYSA-N	0	0	193.206	0.692	10	30		ACEERN
C#CC[C@H](C)NC(=O)c1cnsn1	306780271	345609720	/nfs/dbraw/zinc/60/97/20/345609720.db2.gz	CAZXAVIDPDBNKQ-LURJTMIESA-N	0	0	195.247	0.680	10	30		ACEERN
Cn1ncc([C@H]2CC(=O)C=CO2)n1	306785067	345612517	/nfs/dbraw/zinc/61/25/17/345612517.db2.gz	IXCCIILNHCAFJN-MRVPVSSYSA-N	0	0	179.179	0.359	10	30		ACEERN
Cn1ncc([C@@H]2CC(=O)C=CO2)n1	306785068	345612524	/nfs/dbraw/zinc/61/25/24/345612524.db2.gz	IXCCIILNHCAFJN-QMMMGPOBSA-N	0	0	179.179	0.359	10	30		ACEERN
COC1(C)CN(C2=CC(=O)CC2)C1	306784621	345612527	/nfs/dbraw/zinc/61/25/27/345612527.db2.gz	MOCFMBUGQYULRH-UHFFFAOYSA-N	0	0	181.235	0.954	10	30		ACEERN
C#CC(=O)Cn1cc(C)cn1	306784612	345612536	/nfs/dbraw/zinc/61/25/36/345612536.db2.gz	MOBHQXKILUPHPW-UHFFFAOYSA-N	0	0	148.165	0.394	10	30		ACEERN
CO[C@H](C)[C@@H](O)C(C)(C)C#N	306784876	345612581	/nfs/dbraw/zinc/61/25/81/345612581.db2.gz	MUATXPPASOUNBW-RNFRBKRXSA-N	0	0	157.213	0.932	10	30		ACEERN
C#CC(=O)Cn1nc(C)cc1C	306785274	345612596	/nfs/dbraw/zinc/61/25/96/345612596.db2.gz	NDRSASMXYZEDSE-UHFFFAOYSA-N	0	0	162.192	0.702	10	30		ACEERN
CO[C@@H](C)[C@H](O)C(C)(C)C#N	306784857	345612646	/nfs/dbraw/zinc/61/26/46/345612646.db2.gz	MUATXPPASOUNBW-BQBZGAKWSA-N	0	0	157.213	0.932	10	30		ACEERN
CO[C@@H](C)[C@@H](O)C(C)(C)C#N	306784865	345612672	/nfs/dbraw/zinc/61/26/72/345612672.db2.gz	MUATXPPASOUNBW-NKWVEPMBSA-N	0	0	157.213	0.932	10	30		ACEERN
CO[C@H](C)[C@H](O)C(C)(C)C#N	306784885	345612734	/nfs/dbraw/zinc/61/27/34/345612734.db2.gz	MUATXPPASOUNBW-RQJHMYQMSA-N	0	0	157.213	0.932	10	30		ACEERN
CC(=O)[C@H](C#N)c1ccno1	306786032	345613564	/nfs/dbraw/zinc/61/35/64/345613564.db2.gz	KHPFWSAPZAKGJI-LURJTMIESA-N	0	0	150.137	0.871	10	30		ACEERN
CC(=O)[C@@H](C#N)c1ccno1	306786034	345613843	/nfs/dbraw/zinc/61/38/43/345613843.db2.gz	KHPFWSAPZAKGJI-ZCFIWIBFSA-N	0	0	150.137	0.871	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)N(C)O	306787274	345614055	/nfs/dbraw/zinc/61/40/55/345614055.db2.gz	VQPBXQZKUXFLOE-UHFFFAOYSA-N	0	0	169.184	0.488	10	30		ACEERN
COC1(C)CN(C[C@@H](C)C#N)C1	306787201	345614176	/nfs/dbraw/zinc/61/41/76/345614176.db2.gz	QGSMVZAVJBPRMV-QMMMGPOBSA-N	0	0	168.240	0.867	10	30		ACEERN
COC1(C)CN(C[C@H](C)C#N)C1	306787199	345614276	/nfs/dbraw/zinc/61/42/76/345614276.db2.gz	QGSMVZAVJBPRMV-MRVPVSSYSA-N	0	0	168.240	0.867	10	30		ACEERN
C#CC(=O)Cn1cnc(C)c1C	306787485	345614521	/nfs/dbraw/zinc/61/45/21/345614521.db2.gz	QRCWSQYITKBMQQ-UHFFFAOYSA-N	0	0	162.192	0.702	10	30		ACEERN
C=C1CCN(C(=O)C2COC2)CC1	306788064	345614852	/nfs/dbraw/zinc/61/48/52/345614852.db2.gz	NXIHRKQVSJBKLO-UHFFFAOYSA-N	0	0	181.235	0.811	10	30		ACEERN
C=CCc1noc([C@H](C)N)n1	306788799	345615759	/nfs/dbraw/zinc/61/57/59/345615759.db2.gz	OZYWOFGQHCZBTM-YFKPBYRVSA-N	0	0	153.185	0.818	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC[C@@H](O)C1	306789432	345615857	/nfs/dbraw/zinc/61/58/57/345615857.db2.gz	TUNLSPAOBYYALG-HTQZYQBOSA-N	0	0	168.192	0.324	10	30		ACEERN
N/C(Cc1ccco1)=N/O	306789721	345616258	/nfs/dbraw/zinc/61/62/58/345616258.db2.gz	ULYWEYGMSGILPZ-UHFFFAOYSA-N	0	0	140.142	0.569	10	30		ACEERN
C#CCCN1CC(C)(OC)C1	306790341	345616334	/nfs/dbraw/zinc/61/63/34/345616334.db2.gz	VNKRTLHIEKMMNQ-UHFFFAOYSA-N	0	0	153.225	0.730	10	30		ACEERN
Cc1nc(N)sc1C(=O)N(C)O	306790837	345616864	/nfs/dbraw/zinc/61/68/64/345616864.db2.gz	ZAVUJQRZIAGRTD-UHFFFAOYSA-N	0	0	187.224	0.495	10	30		ACEERN
C#CCNC(=O)C=Cc1c[nH]cn1	306791766	345617986	/nfs/dbraw/zinc/61/79/86/345617986.db2.gz	YWYYHTFMEWMLHN-ONEGZZNKSA-N	0	0	175.191	0.172	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)CF	306792527	345618584	/nfs/dbraw/zinc/61/85/84/345618584.db2.gz	QVAJTFVRKOLTTN-LURJTMIESA-N	0	0	158.176	0.277	10	30		ACEERN
CCC[S@](=O)NCC#N	306794129	345619749	/nfs/dbraw/zinc/61/97/49/345619749.db2.gz	FROVGEWIALOSDN-VIFPVBQESA-N	0	0	146.215	0.173	10	30		ACEERN
CCC[S@@](=O)NCC#N	306794128	345619760	/nfs/dbraw/zinc/61/97/60/345619760.db2.gz	FROVGEWIALOSDN-SECBINFHSA-N	0	0	146.215	0.173	10	30		ACEERN
Cn1ccnc1[C@@H](O)CC#N	306794990	345619919	/nfs/dbraw/zinc/61/99/19/345619919.db2.gz	GFHJMDRFUACQMU-LURJTMIESA-N	0	0	151.169	0.367	10	30		ACEERN
Cn1ccnc1[C@H](O)CC#N	306794998	345619992	/nfs/dbraw/zinc/61/99/92/345619992.db2.gz	GFHJMDRFUACQMU-ZCFIWIBFSA-N	0	0	151.169	0.367	10	30		ACEERN
Cc1nc([C@@H](O)C=O)cs1	306795717	345620176	/nfs/dbraw/zinc/62/01/76/345620176.db2.gz	IWCMDJGIMMVNLC-LURJTMIESA-N	0	0	157.194	0.684	10	30		ACEERN
Cc1nc([C@H](O)C=O)cs1	306795718	345620586	/nfs/dbraw/zinc/62/05/86/345620586.db2.gz	IWCMDJGIMMVNLC-ZCFIWIBFSA-N	0	0	157.194	0.684	10	30		ACEERN
CO[C@H](C)[C@H]1CC[C@H](C=O)O1	306796758	345620658	/nfs/dbraw/zinc/62/06/58/345620658.db2.gz	JVWOZLRZEDWSKY-BWZBUEFSSA-N	0	0	158.197	0.768	10	30		ACEERN
C[C@@H]1CC[C@@H]1NCC#N	306797006	345620813	/nfs/dbraw/zinc/62/08/13/345620813.db2.gz	ACPUXEULFPXPNO-RQJHMYQMSA-N	0	0	124.187	0.898	10	30		ACEERN
CO[C@H](C)[C@@H]1CC[C@H](C=O)O1	306796761	345620833	/nfs/dbraw/zinc/62/08/33/345620833.db2.gz	JVWOZLRZEDWSKY-PRJMDXOYSA-N	0	0	158.197	0.768	10	30		ACEERN
C[C@@H]1CC[C@H]1NCC#N	306797005	345620892	/nfs/dbraw/zinc/62/08/92/345620892.db2.gz	ACPUXEULFPXPNO-RNFRBKRXSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@H]1CC[C@H]1NCC#N	306797004	345621054	/nfs/dbraw/zinc/62/10/54/345621054.db2.gz	ACPUXEULFPXPNO-NKWVEPMBSA-N	0	0	124.187	0.898	10	30		ACEERN
CO[C@H](C)[C@H]1CC[C@@H](C=O)O1	306796760	345621131	/nfs/dbraw/zinc/62/11/31/345621131.db2.gz	JVWOZLRZEDWSKY-GJMOJQLCSA-N	0	0	158.197	0.768	10	30		ACEERN
C[C@H]1CC[C@@H]1NCC#N	306797003	345621149	/nfs/dbraw/zinc/62/11/49/345621149.db2.gz	ACPUXEULFPXPNO-BQBZGAKWSA-N	0	0	124.187	0.898	10	30		ACEERN
CO[C@H](C)[C@@H]1CC[C@@H](C=O)O1	306796759	345621154	/nfs/dbraw/zinc/62/11/54/345621154.db2.gz	JVWOZLRZEDWSKY-CSMHCCOUSA-N	0	0	158.197	0.768	10	30		ACEERN
CC[C@H](C#N)N1CCNC1=O	306797283	345621527	/nfs/dbraw/zinc/62/15/27/345621527.db2.gz	XUTHAGGAQMCGNR-ZCFIWIBFSA-N	0	0	153.185	0.314	10	30		ACEERN
N#Cc1cc(=S)[nH]cn1	306797559	345621649	/nfs/dbraw/zinc/62/16/49/345621649.db2.gz	YQJBWEVFFNEIBU-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
CC[C@@H](C#N)N1CCNC1=O	306797282	345621690	/nfs/dbraw/zinc/62/16/90/345621690.db2.gz	XUTHAGGAQMCGNR-LURJTMIESA-N	0	0	153.185	0.314	10	30		ACEERN
C#CCn1nc(C(C)=O)ccc1=O	306798560	345622195	/nfs/dbraw/zinc/62/21/95/345622195.db2.gz	LYLGUAUBVUZHHA-UHFFFAOYSA-N	0	0	176.175	0.079	10	30		ACEERN
COC(=O)Cc1cc(C#N)cc(F)n1	306799392	345622567	/nfs/dbraw/zinc/62/25/67/345622567.db2.gz	FNNSKHUXWOFZIN-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
O=C(CS)NCc1csnn1	306800194	345622654	/nfs/dbraw/zinc/62/26/54/345622654.db2.gz	OFHYQWOPWCGYEO-UHFFFAOYSA-N	0	0	189.265	0.084	10	30		ACEERN
C#CC[C@@H](C)Nc1ncnc(N)n1	306798990	345622659	/nfs/dbraw/zinc/62/26/59/345622659.db2.gz	DUFKUKMUWFZLOZ-ZCFIWIBFSA-N	0	0	177.211	0.278	10	30		ACEERN
C#CC[C@H](C)Nc1ncnc(N)n1	306798989	345622755	/nfs/dbraw/zinc/62/27/55/345622755.db2.gz	DUFKUKMUWFZLOZ-LURJTMIESA-N	0	0	177.211	0.278	10	30		ACEERN
CC(C)=CC(=O)c1ncnn1C	306800548	345623022	/nfs/dbraw/zinc/62/30/22/345623022.db2.gz	OTTQPDGPTYTHKB-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
C=CCn1c(C)c(C)[nH]c1=O	306801815	345623936	/nfs/dbraw/zinc/62/39/36/345623936.db2.gz	RZPRRRPWDWAVFM-UHFFFAOYSA-N	0	0	152.197	0.979	10	30		ACEERN
C[C@@H]1C[C@@H](O)CN(C(=O)CS)C1	306802672	345624315	/nfs/dbraw/zinc/62/43/15/345624315.db2.gz	UITLDHGSNMGDHP-RNFRBKRXSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H]1C[C@H](O)CN(C(=O)CS)C1	306802670	345624440	/nfs/dbraw/zinc/62/44/40/345624440.db2.gz	UITLDHGSNMGDHP-BQBZGAKWSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@@H]1C[C@H](O)CN(C(=O)CS)C1	306802673	345624538	/nfs/dbraw/zinc/62/45/38/345624538.db2.gz	UITLDHGSNMGDHP-RQJHMYQMSA-N	0	0	189.280	0.146	10	30		ACEERN
C[C@H]1C[C@@H](O)CN(C(=O)CS)C1	306802671	345624541	/nfs/dbraw/zinc/62/45/41/345624541.db2.gz	UITLDHGSNMGDHP-NKWVEPMBSA-N	0	0	189.280	0.146	10	30		ACEERN
CNC(=O)Nc1ccncc1C#N	306802998	345624609	/nfs/dbraw/zinc/62/46/09/345624609.db2.gz	VBEOCMZFOGPUGA-UHFFFAOYSA-N	0	0	176.179	0.705	10	30		ACEERN
C#CC(=O)C(C)(C)COC	306804983	345625455	/nfs/dbraw/zinc/62/54/55/345625455.db2.gz	ZGDMHFDGIHFIRK-UHFFFAOYSA-N	0	0	140.182	0.861	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)NO	306805248	345626076	/nfs/dbraw/zinc/62/60/76/345626076.db2.gz	ZSKIPSAJHVOETF-RFZPGFLSSA-N	0	0	129.159	0.538	10	30		ACEERN
Cc1ocnc1C(=O)N[C@H](C)C#N	306805360	345626288	/nfs/dbraw/zinc/62/62/88/345626288.db2.gz	AGYZKCVWZLOJHV-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
C[S@@](=O)Nc1ccc(C#N)cc1N	306807649	345627109	/nfs/dbraw/zinc/62/71/09/345627109.db2.gz	MYCSEGHTLASEGL-CYBMUJFWSA-N	0	0	195.247	0.846	10	30		ACEERN
C[C@@H](C#N)CN(C)[S@](C)=O	306807394	345627129	/nfs/dbraw/zinc/62/71/29/345627129.db2.gz	MGJVEHUMKVYBOU-WKEGUHRASA-N	0	0	160.242	0.371	10	30		ACEERN
C[C@@H](C#N)CN(C)[S@@](C)=O	306807393	345627250	/nfs/dbraw/zinc/62/72/50/345627250.db2.gz	MGJVEHUMKVYBOU-QUBYGPBYSA-N	0	0	160.242	0.371	10	30		ACEERN
C[C@H](C#N)CN(C)[S@@](C)=O	306807392	345627507	/nfs/dbraw/zinc/62/75/07/345627507.db2.gz	MGJVEHUMKVYBOU-LHLIQPBNSA-N	0	0	160.242	0.371	10	30		ACEERN
C[S@](=O)Nc1ccc(C#N)cc1N	306807650	345627555	/nfs/dbraw/zinc/62/75/55/345627555.db2.gz	MYCSEGHTLASEGL-ZDUSSCGKSA-N	0	0	195.247	0.846	10	30		ACEERN
C[C@H](C#N)CN(C)[S@](C)=O	306807391	345627559	/nfs/dbraw/zinc/62/75/59/345627559.db2.gz	MGJVEHUMKVYBOU-LDWIPMOCSA-N	0	0	160.242	0.371	10	30		ACEERN
C#CC(=O)N[C@H](C)C=C	306807910	345627773	/nfs/dbraw/zinc/62/77/73/345627773.db2.gz	NLIIIZKLJKGTCX-ZCFIWIBFSA-N	0	0	123.155	0.310	10	30		ACEERN
C[C@@H](C#N)[C@@H](O)c1nccn1C	306808325	345627718	/nfs/dbraw/zinc/62/77/18/345627718.db2.gz	ORRATAOCDNGENB-NKWVEPMBSA-N	0	0	165.196	0.613	10	30		ACEERN
C[C@@H](C#N)[C@H](O)c1nccn1C	306808324	345627744	/nfs/dbraw/zinc/62/77/44/345627744.db2.gz	ORRATAOCDNGENB-BQBZGAKWSA-N	0	0	165.196	0.613	10	30		ACEERN
C[C@H](C#N)[C@H](O)c1nccn1C	306808327	345627796	/nfs/dbraw/zinc/62/77/96/345627796.db2.gz	ORRATAOCDNGENB-RQJHMYQMSA-N	0	0	165.196	0.613	10	30		ACEERN
C#CC(=O)N[C@@H](C)C=C	306807909	345627841	/nfs/dbraw/zinc/62/78/41/345627841.db2.gz	NLIIIZKLJKGTCX-LURJTMIESA-N	0	0	123.155	0.310	10	30		ACEERN
C[C@H](C#N)[C@@H](O)c1nccn1C	306808326	345627913	/nfs/dbraw/zinc/62/79/13/345627913.db2.gz	ORRATAOCDNGENB-RNFRBKRXSA-N	0	0	165.196	0.613	10	30		ACEERN
Cc1cocc1C#CCO	306808835	345628216	/nfs/dbraw/zinc/62/82/16/345628216.db2.gz	QDPBFJZMBIOWKC-UHFFFAOYSA-N	0	0	136.150	0.932	10	30		ACEERN
C#C[C@@H](C)N[S@@](=O)CCC	306811775	345630219	/nfs/dbraw/zinc/63/02/19/345630219.db2.gz	XQJUJIUBIVXKOV-XCBNKYQSSA-N	0	0	159.254	0.671	10	30		ACEERN
C#C[C@H](C)N[S@](=O)CCC	306811774	345630402	/nfs/dbraw/zinc/63/04/02/345630402.db2.gz	XQJUJIUBIVXKOV-OIBJUYFYSA-N	0	0	159.254	0.671	10	30		ACEERN
C#C[C@@H](C)N[S@](=O)CCC	306811773	345630407	/nfs/dbraw/zinc/63/04/07/345630407.db2.gz	XQJUJIUBIVXKOV-GMSGAONNSA-N	0	0	159.254	0.671	10	30		ACEERN
C[S@](=O)NC(C)(C)C#N	306811940	345630889	/nfs/dbraw/zinc/63/08/89/345630889.db2.gz	XWTBKRUIXSDCFT-VIFPVBQESA-N	0	0	146.215	0.172	10	30		ACEERN
CC(C)(C#N)N1CCC[C@@H]1C(N)=O	306812898	345631266	/nfs/dbraw/zinc/63/12/66/345631266.db2.gz	AKYRIFPLMOSWET-SSDOTTSWSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@@H](CS)CN1CCS1(=O)=O	306813121	345631313	/nfs/dbraw/zinc/63/13/13/345631313.db2.gz	AIJAHPCPUOCRRK-ZCFIWIBFSA-N	0	0	195.309	0.198	10	30		ACEERN
CC(C)(C#N)N1CCC[C@H]1C(N)=O	306812919	345631340	/nfs/dbraw/zinc/63/13/40/345631340.db2.gz	AKYRIFPLMOSWET-ZETCQYMHSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@H](CS)CN1CCS1(=O)=O	306813117	345631459	/nfs/dbraw/zinc/63/14/59/345631459.db2.gz	AIJAHPCPUOCRRK-LURJTMIESA-N	0	0	195.309	0.198	10	30		ACEERN
C#CCNc1c(C(C)=O)cnn1C	306814521	345631694	/nfs/dbraw/zinc/63/16/94/345631694.db2.gz	CPGGTXBHPUHZHW-UHFFFAOYSA-N	0	0	177.207	0.668	10	30		ACEERN
CC(=O)CCn1cccc(C#N)c1=O	306814507	345631961	/nfs/dbraw/zinc/63/19/61/345631961.db2.gz	BEAQOSZGGRQIMB-UHFFFAOYSA-N	0	0	190.202	0.699	10	30		ACEERN
COC(=O)c1cncc(F)c1C#N	306814806	345632311	/nfs/dbraw/zinc/63/23/11/345632311.db2.gz	IALZVXLIJFDQHJ-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
CCN(CC#N)[C@@H](C)CO	306815897	345632893	/nfs/dbraw/zinc/63/28/93/345632893.db2.gz	DHAYGKNZYQNQCM-ZETCQYMHSA-N	0	0	142.202	0.213	10	30		ACEERN
C[C@@H](CO)NC(=O)C#CC1CCC1	306815934	345632900	/nfs/dbraw/zinc/63/29/00/345632900.db2.gz	BVYOOQLVOYEHPH-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@@H](CO)Nc1ccncc1C#N	306817148	345633497	/nfs/dbraw/zinc/63/34/97/345633497.db2.gz	DOMAEMPCNSUNEC-ZETCQYMHSA-N	0	0	177.207	0.746	10	30		ACEERN
C[C@H](CO)Nc1ccncc1C#N	306817147	345633538	/nfs/dbraw/zinc/63/35/38/345633538.db2.gz	DOMAEMPCNSUNEC-SSDOTTSWSA-N	0	0	177.207	0.746	10	30		ACEERN
COC1(C)CN(C[C@H]2CO2)C1	306817676	345633623	/nfs/dbraw/zinc/63/36/23/345633623.db2.gz	DPQZFZXNUHAUPE-ZETCQYMHSA-N	0	0	157.213	0.106	10	30		ACEERN
COC1(C)CN(C[C@@H]2CO2)C1	306817673	345633640	/nfs/dbraw/zinc/63/36/40/345633640.db2.gz	DPQZFZXNUHAUPE-SSDOTTSWSA-N	0	0	157.213	0.106	10	30		ACEERN
C#CCOc1cc(=O)c(Cl)nn1C	306820259	345635666	/nfs/dbraw/zinc/63/56/66/345635666.db2.gz	IMHKPLISGJPZGQ-UHFFFAOYSA-N	0	0	198.609	0.446	10	30		ACEERN
C=CCNC1(C#N)CSC1	306820273	345635691	/nfs/dbraw/zinc/63/56/91/345635691.db2.gz	MPOKXHAUXXZACZ-UHFFFAOYSA-N	0	0	154.238	0.771	10	30		ACEERN
COC(=O)Cc1c(N)cncc1C#N	306820567	345635890	/nfs/dbraw/zinc/63/58/90/345635890.db2.gz	NCTZMHFRMPDRLD-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CC(C)(C#N)OC(=O)c1cnsn1	306820256	345635857	/nfs/dbraw/zinc/63/58/57/345635857.db2.gz	ILZYJFZVHAAPIH-UHFFFAOYSA-N	0	0	197.219	0.997	10	30		ACEERN
CC[N@H+](C)C(C)(C)C=O	306820485	345635887	/nfs/dbraw/zinc/63/58/87/345635887.db2.gz	DRMIKZMHMABCMX-UHFFFAOYSA-N	0	0	129.203	0.916	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cnoc1	306821599	345636025	/nfs/dbraw/zinc/63/60/25/345636025.db2.gz	KTNZLBVBGSSTJL-ZETCQYMHSA-N	0	0	178.191	0.768	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cnoc1	306821598	345636098	/nfs/dbraw/zinc/63/60/98/345636098.db2.gz	KTNZLBVBGSSTJL-SSDOTTSWSA-N	0	0	178.191	0.768	10	30		ACEERN
C#CC(=O)Nc1n[nH]c(C(C)C)n1	306820939	345636177	/nfs/dbraw/zinc/63/61/77/345636177.db2.gz	JRVCGPQSHBMUKM-UHFFFAOYSA-N	0	0	178.195	0.500	10	30		ACEERN
CC(C)(O)Cn1ccnc1CC#N	306821225	345636495	/nfs/dbraw/zinc/63/64/95/345636495.db2.gz	KADKTQKQCKBSEV-UHFFFAOYSA-N	0	0	179.223	0.720	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@H](O)C1	306822386	345636662	/nfs/dbraw/zinc/63/66/62/345636662.db2.gz	NGBPSNYTKCBFAH-CIUDSAMLSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CC[C@@H](O)C1	306822401	345636946	/nfs/dbraw/zinc/63/69/46/345636946.db2.gz	NGBPSNYTKCBFAH-XHNCKOQMSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@@H](O)C1	306822393	345637085	/nfs/dbraw/zinc/63/70/85/345637085.db2.gz	NGBPSNYTKCBFAH-DJLDLDEBSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CC[C@H](O)C1	306822402	345637092	/nfs/dbraw/zinc/63/70/92/345637092.db2.gz	NGBPSNYTKCBFAH-YIZRAAEISA-N	0	0	181.235	0.285	10	30		ACEERN
CC1(C)CCN(CC=O)C(=O)C1	306823182	345637505	/nfs/dbraw/zinc/63/75/05/345637505.db2.gz	PDERJMUAXXWEQP-UHFFFAOYSA-N	0	0	169.224	0.834	10	30		ACEERN
CC#CCCn1cnc(N)n1	306822693	345637516	/nfs/dbraw/zinc/63/75/16/345637516.db2.gz	RBQMLPHYLPARTG-UHFFFAOYSA-N	0	0	150.185	0.274	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@H]1CCCCO1	306823629	345638000	/nfs/dbraw/zinc/63/80/00/345638000.db2.gz	QZRIRILEPWHUJX-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
COC(=O)N1CCC(C#N)(OC)CC1	306823226	345638003	/nfs/dbraw/zinc/63/80/03/345638003.db2.gz	PJOSAINGPASSQW-UHFFFAOYSA-N	0	0	198.222	0.757	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@H]1CCCCO1	306823631	345638068	/nfs/dbraw/zinc/63/80/68/345638068.db2.gz	QZRIRILEPWHUJX-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@@H](C)[C@@H]1CCCCO1	306823630	345638390	/nfs/dbraw/zinc/63/83/90/345638390.db2.gz	QZRIRILEPWHUJX-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@H](C)[C@@H]1CCCCO1	306823628	345638425	/nfs/dbraw/zinc/63/84/25/345638425.db2.gz	QZRIRILEPWHUJX-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCNC(=O)N[C@H](C)C(C)(C)O	306824299	345638962	/nfs/dbraw/zinc/63/89/62/345638962.db2.gz	SUSIPOFDOWNNDD-SSDOTTSWSA-N	0	0	184.239	0.078	10	30		ACEERN
CC(C)(C#N)N1CC(O)(C2CC2)C1	306824931	345639358	/nfs/dbraw/zinc/63/93/58/345639358.db2.gz	VQKKZTQKUKUVOO-UHFFFAOYSA-N	0	0	180.251	0.745	10	30		ACEERN
C[C@H](C#N)N1CCC(=O)C1	306824541	345639400	/nfs/dbraw/zinc/63/94/00/345639400.db2.gz	WBECQMDRPVGYQS-ZCFIWIBFSA-N	0	0	138.170	0.173	10	30		ACEERN
C#CC(=O)NCCC1CC1	306824910	345639430	/nfs/dbraw/zinc/63/94/30/345639430.db2.gz	VPCDFIOWYBLYQK-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
C[C@@H](C#N)N1CCC(=O)C1	306824540	345639489	/nfs/dbraw/zinc/63/94/89/345639489.db2.gz	WBECQMDRPVGYQS-LURJTMIESA-N	0	0	138.170	0.173	10	30		ACEERN
C[C@H](CC#N)NN=c1nccc[nH]1	306824747	345639514	/nfs/dbraw/zinc/63/95/14/345639514.db2.gz	VAXCKWIHKPOCKP-SSDOTTSWSA-N	0	0	177.211	0.695	10	30		ACEERN
C[C@@H](CC#N)NN=c1nccc[nH]1	306824748	345639558	/nfs/dbraw/zinc/63/95/58/345639558.db2.gz	VAXCKWIHKPOCKP-ZETCQYMHSA-N	0	0	177.211	0.695	10	30		ACEERN
CN(O)C(=O)c1nnc(Cl)s1	306825701	345639928	/nfs/dbraw/zinc/63/99/28/345639928.db2.gz	YGOWQOASGVNYED-UHFFFAOYSA-N	0	0	193.615	0.653	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cnon1	306825482	345640251	/nfs/dbraw/zinc/64/02/51/345640251.db2.gz	XBKGCWISULGRMA-ZCFIWIBFSA-N	0	0	179.179	0.163	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1cnon1	306825481	345640314	/nfs/dbraw/zinc/64/03/14/345640314.db2.gz	XBKGCWISULGRMA-LURJTMIESA-N	0	0	179.179	0.163	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@H](O)C[C@H]1C	306827220	345641874	/nfs/dbraw/zinc/64/18/74/345641874.db2.gz	GVBSIQIOFNOSSC-DSYKOEDSSA-N	0	0	189.280	0.286	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@H](O)C[C@@H]1C	306827221	345641882	/nfs/dbraw/zinc/64/18/82/345641882.db2.gz	GVBSIQIOFNOSSC-LYFYHCNISA-N	0	0	189.280	0.286	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@@H](O)C[C@@H]1C	306827219	345641885	/nfs/dbraw/zinc/64/18/85/345641885.db2.gz	GVBSIQIOFNOSSC-ACZMJKKPSA-N	0	0	189.280	0.286	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@@H](O)C[C@H]1C	306827222	345641932	/nfs/dbraw/zinc/64/19/32/345641932.db2.gz	GVBSIQIOFNOSSC-VQVTYTSYSA-N	0	0	189.280	0.286	10	30		ACEERN
CC1(C)CN(C(=O)CS)C[C@H]1O	306828102	345642546	/nfs/dbraw/zinc/64/25/46/345642546.db2.gz	IDRUAZCNUARDJY-ZCFIWIBFSA-N	0	0	189.280	0.146	10	30		ACEERN
CC1(C)CN(C(=O)CS)C[C@@H]1O	306828097	345642600	/nfs/dbraw/zinc/64/26/00/345642600.db2.gz	IDRUAZCNUARDJY-LURJTMIESA-N	0	0	189.280	0.146	10	30		ACEERN
CC(=O)/C=C/c1cnnn1C	306828771	345642604	/nfs/dbraw/zinc/64/26/04/345642604.db2.gz	IZWNURRPRKBEKN-ONEGZZNKSA-N	0	0	151.169	0.417	10	30		ACEERN
C[C@H]1NCCC[C@]1(C#N)NC1CC1	306828833	345642662	/nfs/dbraw/zinc/64/26/62/345642662.db2.gz	GKTPIFQVSMDZRU-PSASIEDQSA-N	0	0	179.267	0.773	10	30		ACEERN
C[C@@H]1NCCC[C@@]1(C#N)NC1CC1	306828836	345643240	/nfs/dbraw/zinc/64/32/40/345643240.db2.gz	GKTPIFQVSMDZRU-WPRPVWTQSA-N	0	0	179.267	0.773	10	30		ACEERN
C[C@@H]1NCCC[C@]1(C#N)NC1CC1	306828835	345643299	/nfs/dbraw/zinc/64/32/99/345643299.db2.gz	GKTPIFQVSMDZRU-WCBMZHEXSA-N	0	0	179.267	0.773	10	30		ACEERN
C[C@H]1NCCC[C@@]1(C#N)NC1CC1	306828834	345643457	/nfs/dbraw/zinc/64/34/57/345643457.db2.gz	GKTPIFQVSMDZRU-SCZZXKLOSA-N	0	0	179.267	0.773	10	30		ACEERN
CCNC(=O)CC1(C#N)CC1	306830311	345643838	/nfs/dbraw/zinc/64/38/38/345643838.db2.gz	LAWSLCZDWHVGEZ-UHFFFAOYSA-N	0	0	152.197	0.816	10	30		ACEERN
C[C@@H]1NC(=O)CC[C@H]1N[C@H](C)C#N	306830617	345643857	/nfs/dbraw/zinc/64/38/57/345643857.db2.gz	LOIDIUQBTMNFNT-GJMOJQLCSA-N	0	0	181.239	0.155	10	30		ACEERN
C[C@@H]1NC[C@@H](C#N)O[C@H]1C	306830597	345643961	/nfs/dbraw/zinc/64/39/61/345643961.db2.gz	LMYMCTLEEXXHKX-LYFYHCNISA-N	0	0	140.186	0.275	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCC(=O)N[C@@H]1C	306830615	345644029	/nfs/dbraw/zinc/64/40/29/345644029.db2.gz	LOIDIUQBTMNFNT-BWZBUEFSSA-N	0	0	181.239	0.155	10	30		ACEERN
C[C@@H]1NC[C@H](C#N)O[C@H]1C	306830596	345644050	/nfs/dbraw/zinc/64/40/50/345644050.db2.gz	LMYMCTLEEXXHKX-ACZMJKKPSA-N	0	0	140.186	0.275	10	30		ACEERN
C[C@@H]1NC(=O)CC[C@@H]1N[C@H](C)C#N	306830616	345644179	/nfs/dbraw/zinc/64/41/79/345644179.db2.gz	LOIDIUQBTMNFNT-CSMHCCOUSA-N	0	0	181.239	0.155	10	30		ACEERN
C[C@@H]1NC[C@@H](C#N)O[C@@H]1C	306830598	345644215	/nfs/dbraw/zinc/64/42/15/345644215.db2.gz	LMYMCTLEEXXHKX-RRKCRQDMSA-N	0	0	140.186	0.275	10	30		ACEERN
C[C@@H]1NC[C@H](C#N)O[C@@H]1C	306830599	345644257	/nfs/dbraw/zinc/64/42/57/345644257.db2.gz	LMYMCTLEEXXHKX-XVMARJQXSA-N	0	0	140.186	0.275	10	30		ACEERN
C=CC(=O)c1cnn(C)n1	306831729	345645163	/nfs/dbraw/zinc/64/51/63/345645163.db2.gz	MYSCMQMHHSPUPR-UHFFFAOYSA-N	0	0	137.142	0.184	10	30		ACEERN
CN(O)C(=O)c1cccc(N)n1	306832356	345645324	/nfs/dbraw/zinc/64/53/24/345645324.db2.gz	LVJFLSSWQXXQPO-UHFFFAOYSA-N	0	0	167.168	0.125	10	30		ACEERN
O=c1ccc(F)cn1C[C@H]1CO1	306833630	345646520	/nfs/dbraw/zinc/64/65/20/345646520.db2.gz	PYRHWYNRKZACMY-ZETCQYMHSA-N	0	0	169.155	0.386	10	30		ACEERN
C=C[C@H](C)C1(C(=O)[O-])C[NH2+]C1	306835064	345646993	/nfs/dbraw/zinc/64/69/93/345646993.db2.gz	QUWOMYNVYDHIRA-LURJTMIESA-N	0	0	155.197	0.483	10	30		ACEERN
CCC1(O)CN(C2=CC(=O)CC2)C1	306834689	345647149	/nfs/dbraw/zinc/64/71/49/345647149.db2.gz	RTMVABLWDRCOPL-UHFFFAOYSA-N	0	0	181.235	0.690	10	30		ACEERN
C=C[C@@H](C)C1(C(=O)[O-])C[NH2+]C1	306835065	345647239	/nfs/dbraw/zinc/64/72/39/345647239.db2.gz	QUWOMYNVYDHIRA-ZCFIWIBFSA-N	0	0	155.197	0.483	10	30		ACEERN
C=CCC1C(=O)N=C(NC)NC1=O	306837554	345648017	/nfs/dbraw/zinc/64/80/17/345648017.db2.gz	WGKJQTJCMNRRTL-UHFFFAOYSA-N	0	0	181.195	0.658	10	30		ACEERN
O=CC[C@@H](O)c1cncnc1	306838206	345648587	/nfs/dbraw/zinc/64/85/87/345648587.db2.gz	WVFKCGUKPVMITI-SSDOTTSWSA-N	0	0	152.153	0.099	10	30		ACEERN
O=CC[C@H](O)c1cncnc1	306838207	345648666	/nfs/dbraw/zinc/64/86/66/345648666.db2.gz	WVFKCGUKPVMITI-ZETCQYMHSA-N	0	0	152.153	0.099	10	30		ACEERN
COC(=O)Cc1cncc(C#N)c1N	306838875	345648731	/nfs/dbraw/zinc/64/87/31/345648731.db2.gz	XUWVXKBKCRTJSP-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CCON(C)c1ccc(N)c(C#N)n1	306840925	345650250	/nfs/dbraw/zinc/65/02/50/345650250.db2.gz	BIQDPIRAXIWRTE-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
N#CCc1ccnc(F)n1	306841146	345650393	/nfs/dbraw/zinc/65/03/93/345650393.db2.gz	BQLCEROTDBBDOY-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
COC(=O)c1cc(C#N)ncc1N	306840650	345650491	/nfs/dbraw/zinc/65/04/91/345650491.db2.gz	DBZUPFUZQQPTAG-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
COC(=O)c1ccc(F)c(C#N)n1	306842026	345651094	/nfs/dbraw/zinc/65/10/94/345651094.db2.gz	BATGCXBMBKQADH-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
C=CC(C)(C)CNC=O	306842228	345651106	/nfs/dbraw/zinc/65/11/06/345651106.db2.gz	FTTHDSPFTRBWEW-UHFFFAOYSA-N	0	0	127.187	0.945	10	30		ACEERN
N#CCN(CC1OCCO1)C1CC1	306842946	345651632	/nfs/dbraw/zinc/65/16/32/345651632.db2.gz	CDXOBCKBXVNXQJ-UHFFFAOYSA-N	0	0	182.223	0.347	10	30		ACEERN
C=C=CC(=O)c1cccc(N)n1	306843566	345652212	/nfs/dbraw/zinc/65/22/12/345652212.db2.gz	DFGNQNKMUYPGJP-UHFFFAOYSA-N	0	0	160.176	0.870	10	30		ACEERN
N#C[C@]1(NC(=O)C2CC2)CCOC1	306846587	345654088	/nfs/dbraw/zinc/65/40/88/345654088.db2.gz	KEAPAWWAFSHUDZ-SECBINFHSA-N	0	0	180.207	0.195	10	30		ACEERN
N#C[C@@]1(NC(=O)C2CC2)CCOC1	306846588	345654131	/nfs/dbraw/zinc/65/41/31/345654131.db2.gz	KEAPAWWAFSHUDZ-VIFPVBQESA-N	0	0	180.207	0.195	10	30		ACEERN
N#Cc1cc(O[C@@H]2CCOC2)ncn1	306847285	345654988	/nfs/dbraw/zinc/65/49/88/345654988.db2.gz	KYQFYXGYBRBXJK-MRVPVSSYSA-N	0	0	191.190	0.516	10	30		ACEERN
CN(O)C(=O)c1occc1N	306847465	345654992	/nfs/dbraw/zinc/65/49/92/345654992.db2.gz	JZLPUNGWAKRBIZ-UHFFFAOYSA-N	0	0	156.141	0.323	10	30		ACEERN
N#Cc1cc(O[C@H]2CCOC2)ncn1	306847286	345654998	/nfs/dbraw/zinc/65/49/98/345654998.db2.gz	KYQFYXGYBRBXJK-QMMMGPOBSA-N	0	0	191.190	0.516	10	30		ACEERN
COc1ncc(NC(=O)CS)cn1	306849188	345656000	/nfs/dbraw/zinc/65/60/00/345656000.db2.gz	NNAXXHZLUSCOIN-UHFFFAOYSA-N	0	0	199.235	0.354	10	30		ACEERN
C#CCNC(=O)c1cc(N)cs1	306849171	345656235	/nfs/dbraw/zinc/65/62/35/345656235.db2.gz	NLWRSLYETCSEMG-UHFFFAOYSA-N	0	0	180.232	0.693	10	30		ACEERN
Cc1nccn1-c1ncncc1C#N	306850203	345656538	/nfs/dbraw/zinc/65/65/38/345656538.db2.gz	OZIDRPIEKJPMRB-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C[C@H]1OCCN(CC=O)[C@@H]1C	306851676	345657700	/nfs/dbraw/zinc/65/77/00/345657700.db2.gz	QVEFNJJQPDUJMY-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@H]1[C@@H](C)OCCN1CC=O	306851677	345657729	/nfs/dbraw/zinc/65/77/29/345657729.db2.gz	QVEFNJJQPDUJMY-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H]1OCCN(CC=O)[C@H]1C	306851679	345658019	/nfs/dbraw/zinc/65/80/19/345658019.db2.gz	QVEFNJJQPDUJMY-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H]1OCCN(CC=O)[C@@H]1C	306851678	345658047	/nfs/dbraw/zinc/65/80/47/345658047.db2.gz	QVEFNJJQPDUJMY-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
COC(=O)c1cnc(F)cc1C#N	306853037	345658591	/nfs/dbraw/zinc/65/85/91/345658591.db2.gz	SOFOQHWPYKKYBF-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
Cn1nncc1C1(C#N)CCC1	306853875	345658638	/nfs/dbraw/zinc/65/86/38/345658638.db2.gz	UTVDFJAPIMNNIE-UHFFFAOYSA-N	0	0	162.196	0.760	10	30		ACEERN
Cc1cocc1[C@@](C)(O)C=O	306852678	345658653	/nfs/dbraw/zinc/65/86/53/345658653.db2.gz	SJGJSIRSEZDVBH-QMMMGPOBSA-N	0	0	154.165	0.994	10	30		ACEERN
COc1ncc(/C(N)=N/O)s1	306854032	345659146	/nfs/dbraw/zinc/65/91/46/345659146.db2.gz	UQWKMRYXJBAMJH-UHFFFAOYSA-N	0	0	173.197	0.246	10	30		ACEERN
CC#CCNC(=O)CSC	306854644	345659246	/nfs/dbraw/zinc/65/92/46/345659246.db2.gz	VCMQAEVZYZJVMN-UHFFFAOYSA-N	0	0	157.238	0.489	10	30		ACEERN
CC[C@@H](OC)[C@H](N)C#N	306854264	345659320	/nfs/dbraw/zinc/65/93/20/345659320.db2.gz	URYJNKJKJYVKBA-PHDIDXHHSA-N	0	0	128.175	0.262	10	30		ACEERN
CC[C@H](OC)[C@@H](N)C#N	306854266	345659377	/nfs/dbraw/zinc/65/93/77/345659377.db2.gz	URYJNKJKJYVKBA-WDSKDSINSA-N	0	0	128.175	0.262	10	30		ACEERN
CC[C@H](OC)[C@H](N)C#N	306854265	345659397	/nfs/dbraw/zinc/65/93/97/345659397.db2.gz	URYJNKJKJYVKBA-RITPCOANSA-N	0	0	128.175	0.262	10	30		ACEERN
CC[C@@H](OC)[C@@H](N)C#N	306854263	345659405	/nfs/dbraw/zinc/65/94/05/345659405.db2.gz	URYJNKJKJYVKBA-NTSWFWBYSA-N	0	0	128.175	0.262	10	30		ACEERN
C#C[C@H](C)NC(=S)NCC=C	306856068	345660312	/nfs/dbraw/zinc/66/03/12/345660312.db2.gz	WQSAKUGITKSSKR-ZETCQYMHSA-N	0	0	168.265	0.658	10	30		ACEERN
C#C[C@@H](C)NC(=S)NCC=C	306856067	345660420	/nfs/dbraw/zinc/66/04/20/345660420.db2.gz	WQSAKUGITKSSKR-SSDOTTSWSA-N	0	0	168.265	0.658	10	30		ACEERN
COc1ccnc(C#N)c1N	306856333	345660596	/nfs/dbraw/zinc/66/05/96/345660596.db2.gz	XTNFBTNPCFJETM-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
Cn1cnnc1C1=CCCCC1=O	306857062	345660834	/nfs/dbraw/zinc/66/08/34/345660834.db2.gz	XTJATRFDMVZLSP-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
CC[C@@H](/C(N)=N/O)N1CCC1	306857503	345660858	/nfs/dbraw/zinc/66/08/58/345660858.db2.gz	ZXJPRHMQSOKDSF-LURJTMIESA-N	0	0	157.217	0.217	10	30		ACEERN
CC[C@H](/C(N)=N/O)N1CCC1	306857505	345660873	/nfs/dbraw/zinc/66/08/73/345660873.db2.gz	ZXJPRHMQSOKDSF-ZCFIWIBFSA-N	0	0	157.217	0.217	10	30		ACEERN
C#CCONC(=O)c1oncc1C	306857319	345660894	/nfs/dbraw/zinc/66/08/94/345660894.db2.gz	YGHUXASQKUASFH-UHFFFAOYSA-N	0	0	180.163	0.278	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](S)CC	306858417	345661514	/nfs/dbraw/zinc/66/15/14/345661514.db2.gz	CJYCDJKNMVTSNP-BQBZGAKWSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](S)CC	306858420	345661536	/nfs/dbraw/zinc/66/15/36/345661536.db2.gz	CJYCDJKNMVTSNP-RQJHMYQMSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](S)CC	306858418	345661575	/nfs/dbraw/zinc/66/15/75/345661575.db2.gz	CJYCDJKNMVTSNP-NKWVEPMBSA-N	0	0	171.265	0.833	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](S)CC	306858419	345661653	/nfs/dbraw/zinc/66/16/53/345661653.db2.gz	CJYCDJKNMVTSNP-RNFRBKRXSA-N	0	0	171.265	0.833	10	30		ACEERN
N#C[C@@]1(C2CC2)CCS(=O)(=O)C1	306859740	345663409	/nfs/dbraw/zinc/66/34/09/345663409.db2.gz	CCHHCDWWCUONTR-QMMMGPOBSA-N	0	0	185.248	0.725	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H](F)C1	306860298	345663342	/nfs/dbraw/zinc/66/33/42/345663342.db2.gz	DQGKPFYCIAKNBJ-RNFRBKRXSA-N	0	0	155.172	0.626	10	30		ACEERN
Cc1nccn(CCCS)c1=O	306859707	345663362	/nfs/dbraw/zinc/66/33/62/345663362.db2.gz	CAIVDVYZHUZTSI-UHFFFAOYSA-N	0	0	184.264	0.872	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H](F)C1	306860297	345663382	/nfs/dbraw/zinc/66/33/82/345663382.db2.gz	DQGKPFYCIAKNBJ-NKWVEPMBSA-N	0	0	155.172	0.626	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](F)C1	306860296	345663428	/nfs/dbraw/zinc/66/34/28/345663428.db2.gz	DQGKPFYCIAKNBJ-BQBZGAKWSA-N	0	0	155.172	0.626	10	30		ACEERN
COc1cccc(O)c1/C=N/N	306859702	345663462	/nfs/dbraw/zinc/66/34/62/345663462.db2.gz	BZZUVKBMNVUMOX-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
N#C[C@]1(C2CC2)CCS(=O)(=O)C1	306859739	345663640	/nfs/dbraw/zinc/66/36/40/345663640.db2.gz	CCHHCDWWCUONTR-MRVPVSSYSA-N	0	0	185.248	0.725	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H]1C#N	306860826	345664028	/nfs/dbraw/zinc/66/40/28/345664028.db2.gz	FHABMLZVHZBQBZ-HTQZYQBOSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H]1C#N	306860827	345664063	/nfs/dbraw/zinc/66/40/63/345664063.db2.gz	FHABMLZVHZBQBZ-JGVFFNPUSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H]1C#N	306860829	345664152	/nfs/dbraw/zinc/66/41/52/345664152.db2.gz	FHABMLZVHZBQBZ-YUMQZZPRSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CCOC(=O)Nc1cc[nH]n1	306861788	345665097	/nfs/dbraw/zinc/66/50/97/345665097.db2.gz	GNFVHGOHSLIYEX-UHFFFAOYSA-N	0	0	165.152	0.591	10	30		ACEERN
O=C[C@@H]1CCC[C@]2(CCOC2)O1	306862077	345664971	/nfs/dbraw/zinc/66/49/71/345664971.db2.gz	GBADIZZOEHHGLK-DTWKUNHWSA-N	0	0	170.208	0.914	10	30		ACEERN
C[C@@H]1CC[C@@H](CNCC#N)O1	306861716	345665119	/nfs/dbraw/zinc/66/51/19/345665119.db2.gz	HIKFPZNITXARTK-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1CC[C@@H](CNCC#N)O1	306861718	345665121	/nfs/dbraw/zinc/66/51/21/345665121.db2.gz	HIKFPZNITXARTK-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
O=C[C@H]1CCC[C@]2(CCOC2)O1	306862079	345665153	/nfs/dbraw/zinc/66/51/53/345665153.db2.gz	GBADIZZOEHHGLK-RKDXNWHRSA-N	0	0	170.208	0.914	10	30		ACEERN
O=C[C@@H]1CCC[C@@]2(CCOC2)O1	306862078	345665200	/nfs/dbraw/zinc/66/52/00/345665200.db2.gz	GBADIZZOEHHGLK-IUCAKERBSA-N	0	0	170.208	0.914	10	30		ACEERN
CC#CCC(=O)Cn1cccn1	306862084	345665208	/nfs/dbraw/zinc/66/52/08/345665208.db2.gz	GBSGDJUFTAZFRT-UHFFFAOYSA-N	0	0	162.192	0.866	10	30		ACEERN
C[C@H]1CC[C@H](CNCC#N)O1	306861714	345665231	/nfs/dbraw/zinc/66/52/31/345665231.db2.gz	HIKFPZNITXARTK-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
O=C[C@H]1CCC[C@@]2(CCOC2)O1	306862076	345665245	/nfs/dbraw/zinc/66/52/45/345665245.db2.gz	GBADIZZOEHHGLK-BDAKNGLRSA-N	0	0	170.208	0.914	10	30		ACEERN
C[C@@H]1CC[C@H](CNCC#N)O1	306861711	345665253	/nfs/dbraw/zinc/66/52/53/345665253.db2.gz	HIKFPZNITXARTK-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C=CCNC(=O)Nc1ccncc1N	306863041	345665586	/nfs/dbraw/zinc/66/55/86/345665586.db2.gz	ICPIJYNBHIHDPL-UHFFFAOYSA-N	0	0	192.222	0.971	10	30		ACEERN
CN1CCC[C@@H](N(C)CC#N)C1=O	306862159	345665714	/nfs/dbraw/zinc/66/57/14/345665714.db2.gz	HVIITROSVDGJEX-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CN1CCC[C@H](N(C)CC#N)C1=O	306862161	345666041	/nfs/dbraw/zinc/66/60/41/345666041.db2.gz	HVIITROSVDGJEX-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@](O)(C=O)c1ccns1	306863362	345666257	/nfs/dbraw/zinc/66/62/57/345666257.db2.gz	JYPMJECZKQFMKU-LURJTMIESA-N	0	0	157.194	0.550	10	30		ACEERN
C[C@@](O)(C=O)c1ccns1	306863363	345666300	/nfs/dbraw/zinc/66/63/00/345666300.db2.gz	JYPMJECZKQFMKU-ZCFIWIBFSA-N	0	0	157.194	0.550	10	30		ACEERN
CN(O)C(=O)c1cncc(O)c1	306864156	345666885	/nfs/dbraw/zinc/66/68/85/345666885.db2.gz	KUNSRRVOMHDNOH-UHFFFAOYSA-N	0	0	168.152	0.248	10	30		ACEERN
CSCC(=O)OCC#N	306880578	345676783	/nfs/dbraw/zinc/67/67/83/345676783.db2.gz	KVBFYCDYVIIZRH-UHFFFAOYSA-N	0	0	145.183	0.416	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N(C)C#N	306866068	345667585	/nfs/dbraw/zinc/66/75/85/345667585.db2.gz	MZFIBLOFOKASLV-QMMMGPOBSA-N	0	0	165.196	0.866	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N(C)C#N	306866066	345667654	/nfs/dbraw/zinc/66/76/54/345667654.db2.gz	MZFIBLOFOKASLV-MRVPVSSYSA-N	0	0	165.196	0.866	10	30		ACEERN
N#C[C@H](C(N)=O)c1ccccn1	306866352	345667855	/nfs/dbraw/zinc/66/78/55/345667855.db2.gz	NQDDTLZESLAGBA-LURJTMIESA-N	0	0	161.164	0.174	10	30		ACEERN
N#CCNC(=O)C1=CCCSC1	306866228	345667955	/nfs/dbraw/zinc/66/79/55/345667955.db2.gz	NHSHKOMIIOEOCG-UHFFFAOYSA-N	0	0	182.248	0.689	10	30		ACEERN
CN(O)C(=O)c1cccc(F)n1	306866151	345668012	/nfs/dbraw/zinc/66/80/12/345668012.db2.gz	NPKVLRZDRUJPTE-UHFFFAOYSA-N	0	0	170.143	0.682	10	30		ACEERN
N#C[C@@H](C(N)=O)c1ccccn1	306866353	345668089	/nfs/dbraw/zinc/66/80/89/345668089.db2.gz	NQDDTLZESLAGBA-ZCFIWIBFSA-N	0	0	161.164	0.174	10	30		ACEERN
C[C@H](C#N)NC(=O)C(C)(F)F	306868152	345669012	/nfs/dbraw/zinc/66/90/12/345669012.db2.gz	QOHSRDJTKZFKBN-SCSAIBSYSA-N	0	0	162.139	0.670	10	30		ACEERN
C#CCNCc1ncoc1C	306868945	345669568	/nfs/dbraw/zinc/66/95/68/345669568.db2.gz	RFIHCVMQXHCELG-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
C#CCNc1cc(C#N)cnn1	306869609	345669704	/nfs/dbraw/zinc/66/97/04/345669704.db2.gz	SGXYMUYBUJGZGX-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
N#Cc1cc(O)cc(C(=O)NO)c1	306871740	345670557	/nfs/dbraw/zinc/67/05/57/345670557.db2.gz	YBNZUOZPTZBVRD-UHFFFAOYSA-N	0	0	178.147	0.383	10	30		ACEERN
Cc1noc(Cn2cc(C#N)cn2)n1	306871265	345670610	/nfs/dbraw/zinc/67/06/10/345670610.db2.gz	WVVGMUQMZKXYGZ-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
NC(=O)C#CC1CCC1	306872192	345671279	/nfs/dbraw/zinc/67/12/79/345671279.db2.gz	ZRWXBLYJIIMIIV-UHFFFAOYSA-N	0	0	123.155	0.275	10	30		ACEERN
CC#CCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	306872130	345671285	/nfs/dbraw/zinc/67/12/85/345671285.db2.gz	ZJWCWGROZVTOET-MYJAWHEDSA-N	0	0	193.246	0.408	10	30		ACEERN
C#CCCN1CCCCN1	306872139	345671306	/nfs/dbraw/zinc/67/13/06/345671306.db2.gz	ZKNZFRPLKBSKBE-UHFFFAOYSA-N	0	0	138.214	0.610	10	30		ACEERN
C[C@@H](CO)N(C)c1ccc(C#N)nn1	306873738	345671760	/nfs/dbraw/zinc/67/17/60/345671760.db2.gz	YGKYEGQPEVKURX-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
C=C(COC)C(=O)[C@@H](C)O	306874791	345672347	/nfs/dbraw/zinc/67/23/47/345672347.db2.gz	GNBWTTKGEXOONO-ZCFIWIBFSA-N	0	0	144.170	0.139	10	30		ACEERN
C=CC(=O)NO[C@@H](C)C=C	306874271	345672411	/nfs/dbraw/zinc/67/24/11/345672411.db2.gz	ZMOIVJWKZTUFAL-LURJTMIESA-N	0	0	141.170	0.795	10	30		ACEERN
N#CC1(NCC2CC2)CSC1	306874417	345672420	/nfs/dbraw/zinc/67/24/20/345672420.db2.gz	ZVCCQTXIHMNJOT-UHFFFAOYSA-N	0	0	168.265	0.995	10	30		ACEERN
C=C(COC)C(=O)[C@H](C)O	306874790	345672510	/nfs/dbraw/zinc/67/25/10/345672510.db2.gz	GNBWTTKGEXOONO-LURJTMIESA-N	0	0	144.170	0.139	10	30		ACEERN
C[C@@]1([C@H]2CCCO2)CO1	306896862	345689963	/nfs/dbraw/zinc/68/99/63/345689963.db2.gz	QZGOYKBUNIQYIA-RQJHMYQMSA-N	0	0	128.171	0.954	10	30		ACEERN
C=CC(=O)NO[C@H](C)C=C	306874272	345672608	/nfs/dbraw/zinc/67/26/08/345672608.db2.gz	ZMOIVJWKZTUFAL-ZCFIWIBFSA-N	0	0	141.170	0.795	10	30		ACEERN
N#CCc1nccc(F)n1	306875370	345672968	/nfs/dbraw/zinc/67/29/68/345672968.db2.gz	FRGOZFNEXCHTTR-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
CC(C)(C#N)CC(=O)NCC#N	306875765	345673170	/nfs/dbraw/zinc/67/31/70/345673170.db2.gz	HEYNYHRPFZJOKG-UHFFFAOYSA-N	0	0	165.196	0.566	10	30		ACEERN
C=C(C)CON1CCC(=O)C1	306876388	345673480	/nfs/dbraw/zinc/67/34/80/345673480.db2.gz	BSCZKIJOVVOQRI-UHFFFAOYSA-N	0	0	155.197	0.769	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C1CC1	306876771	345673546	/nfs/dbraw/zinc/67/35/46/345673546.db2.gz	HQWKZCSGFHYBTK-BQBZGAKWSA-N	0	0	128.171	0.304	10	30		ACEERN
Cn1ccc([C@H](O)CC=O)n1	306876566	345673552	/nfs/dbraw/zinc/67/35/52/345673552.db2.gz	CWTCUCQEFWNGTP-SSDOTTSWSA-N	0	0	154.169	0.043	10	30		ACEERN
C=C[C@@H](O)[C@H](O)C1CC1	306876780	345673636	/nfs/dbraw/zinc/67/36/36/345673636.db2.gz	HQWKZCSGFHYBTK-RNFRBKRXSA-N	0	0	128.171	0.304	10	30		ACEERN
C=C[C@@H](O)[C@@H](O)C1CC1	306876784	345673645	/nfs/dbraw/zinc/67/36/45/345673645.db2.gz	HQWKZCSGFHYBTK-RQJHMYQMSA-N	0	0	128.171	0.304	10	30		ACEERN
C=C[C@H](O)[C@H](O)C1CC1	306876776	345673765	/nfs/dbraw/zinc/67/37/65/345673765.db2.gz	HQWKZCSGFHYBTK-NKWVEPMBSA-N	0	0	128.171	0.304	10	30		ACEERN
Cn1ccc([C@@H](O)CC=O)n1	306876567	345674072	/nfs/dbraw/zinc/67/40/72/345674072.db2.gz	CWTCUCQEFWNGTP-ZETCQYMHSA-N	0	0	154.169	0.043	10	30		ACEERN
C#CCNC(=O)C(F)=C(C)C	306878487	345674891	/nfs/dbraw/zinc/67/48/91/345674891.db2.gz	ISKRXRYDBSVIOG-UHFFFAOYSA-N	0	0	155.172	0.999	10	30		ACEERN
CC(=O)O[C@H](C#N)[C@H]1CCOC1	306879227	345675477	/nfs/dbraw/zinc/67/54/77/345675477.db2.gz	JEODZOMXNCFCIK-JGVFFNPUSA-N	0	0	169.180	0.478	10	30		ACEERN
CC(=O)O[C@@H](C#N)[C@@H]1CCOC1	306879228	345675479	/nfs/dbraw/zinc/67/54/79/345675479.db2.gz	JEODZOMXNCFCIK-SFYZADRCSA-N	0	0	169.180	0.478	10	30		ACEERN
CC(=O)O[C@@H](C#N)[C@H]1CCOC1	306879229	345675621	/nfs/dbraw/zinc/67/56/21/345675621.db2.gz	JEODZOMXNCFCIK-YUMQZZPRSA-N	0	0	169.180	0.478	10	30		ACEERN
CC(=O)O[C@H](C#N)[C@@H]1CCOC1	306878928	345675639	/nfs/dbraw/zinc/67/56/39/345675639.db2.gz	JEODZOMXNCFCIK-HTQZYQBOSA-N	0	0	169.180	0.478	10	30		ACEERN
CSc1ccnc([C@H](C#N)CO)n1	306879919	345676240	/nfs/dbraw/zinc/67/62/40/345676240.db2.gz	KDECFQCSOQGLFT-ZCFIWIBFSA-N	0	0	195.247	0.798	10	30		ACEERN
CSc1ccnc([C@@H](C#N)CO)n1	306879918	345676394	/nfs/dbraw/zinc/67/63/94/345676394.db2.gz	KDECFQCSOQGLFT-LURJTMIESA-N	0	0	195.247	0.798	10	30		ACEERN
C#CCON[C@@H]1CCCC[C@H]1O	306881216	345677477	/nfs/dbraw/zinc/67/74/77/345677477.db2.gz	LUPRFXSCNQVKFL-RKDXNWHRSA-N	0	0	169.224	0.444	10	30		ACEERN
C#CCON[C@@H]1CCCC[C@@H]1O	306881213	345677559	/nfs/dbraw/zinc/67/75/59/345677559.db2.gz	LUPRFXSCNQVKFL-BDAKNGLRSA-N	0	0	169.224	0.444	10	30		ACEERN
C[C@@H]1C(=O)N(CC=O)C[C@@H]1C	306881380	345677571	/nfs/dbraw/zinc/67/75/71/345677571.db2.gz	HMEYQOPWSMXBOD-BQBZGAKWSA-N	0	0	155.197	0.300	10	30		ACEERN
C[C@@H]1CN(CC=O)C(=O)[C@@H]1C	306881382	345677661	/nfs/dbraw/zinc/67/76/61/345677661.db2.gz	HMEYQOPWSMXBOD-RNFRBKRXSA-N	0	0	155.197	0.300	10	30		ACEERN
C#CCON[C@H]1CCCC[C@@H]1O	306881215	345677664	/nfs/dbraw/zinc/67/76/64/345677664.db2.gz	LUPRFXSCNQVKFL-IUCAKERBSA-N	0	0	169.224	0.444	10	30		ACEERN
C[C@H]1CN(CC=O)C(=O)[C@@H]1C	306881381	345677708	/nfs/dbraw/zinc/67/77/08/345677708.db2.gz	HMEYQOPWSMXBOD-NKWVEPMBSA-N	0	0	155.197	0.300	10	30		ACEERN
C#CCON[C@H]1CCCC[C@H]1O	306881214	345677753	/nfs/dbraw/zinc/67/77/53/345677753.db2.gz	LUPRFXSCNQVKFL-DTWKUNHWSA-N	0	0	169.224	0.444	10	30		ACEERN
C[C@@H]1CN(CC=O)C(=O)[C@H]1C	306881383	345677857	/nfs/dbraw/zinc/67/78/57/345677857.db2.gz	HMEYQOPWSMXBOD-RQJHMYQMSA-N	0	0	155.197	0.300	10	30		ACEERN
CC1(C)C[C@](O)(CC=O)CO1	306881647	345678068	/nfs/dbraw/zinc/67/80/68/345678068.db2.gz	HWZZJOOOMLZRLK-MRVPVSSYSA-N	0	0	158.197	0.505	10	30		ACEERN
CC1(C)C[C@@](O)(CC=O)CO1	306881648	345678112	/nfs/dbraw/zinc/67/81/12/345678112.db2.gz	HWZZJOOOMLZRLK-QMMMGPOBSA-N	0	0	158.197	0.505	10	30		ACEERN
C=C(COC)[C@@]1(O)CCO[C@@H]1C	306881963	345678122	/nfs/dbraw/zinc/67/81/22/345678122.db2.gz	MUIDROXQIAWUDC-BDAKNGLRSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C(COC)[C@]1(O)CCO[C@@H]1C	306881966	345678131	/nfs/dbraw/zinc/67/81/31/345678131.db2.gz	MUIDROXQIAWUDC-RKDXNWHRSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C(COC)[C@@]1(O)CCO[C@H]1C	306881965	345678188	/nfs/dbraw/zinc/67/81/88/345678188.db2.gz	MUIDROXQIAWUDC-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
C=C(COC)[C@]1(O)CCO[C@H]1C	306881964	345678328	/nfs/dbraw/zinc/67/83/28/345678328.db2.gz	MUIDROXQIAWUDC-DTWKUNHWSA-N	0	0	172.224	0.729	10	30		ACEERN
N#Cc1cnccc1N1CC[C@@H](O)C1	306881658	345678354	/nfs/dbraw/zinc/67/83/54/345678354.db2.gz	HZBKFOZJCMTRBT-SECBINFHSA-N	0	0	189.218	0.524	10	30		ACEERN
C=C(C)CC1(C(=O)[O-])C[NH2+]C1	306882338	345678882	/nfs/dbraw/zinc/67/88/82/345678882.db2.gz	IRVXJJZYLSIHPQ-UHFFFAOYSA-N	0	0	155.197	0.627	10	30		ACEERN
C=C[C@@H](O)[C@H]1CSCCO1	306882720	345679704	/nfs/dbraw/zinc/67/97/04/345679704.db2.gz	NQCSSXGYRXTTJJ-RNFRBKRXSA-N	0	0	160.238	0.665	10	30		ACEERN
C=C[C@H](O)[C@H]1CSCCO1	306882719	345679743	/nfs/dbraw/zinc/67/97/43/345679743.db2.gz	NQCSSXGYRXTTJJ-NKWVEPMBSA-N	0	0	160.238	0.665	10	30		ACEERN
C=C[C@H](O)[C@@H]1CSCCO1	306882718	345679781	/nfs/dbraw/zinc/67/97/81/345679781.db2.gz	NQCSSXGYRXTTJJ-BQBZGAKWSA-N	0	0	160.238	0.665	10	30		ACEERN
C=C[C@@H](O)[C@@H]1CSCCO1	306882721	345679794	/nfs/dbraw/zinc/67/97/94/345679794.db2.gz	NQCSSXGYRXTTJJ-RQJHMYQMSA-N	0	0	160.238	0.665	10	30		ACEERN
Cc1nnc(C2=CC(=O)CC2)n1C	306883920	345680425	/nfs/dbraw/zinc/68/04/25/345680425.db2.gz	LECLWYOHMAHRTG-UHFFFAOYSA-N	0	0	177.207	0.870	10	30		ACEERN
C#CC[C@@H](O)Cn1cccn1	306884410	345681022	/nfs/dbraw/zinc/68/10/22/345681022.db2.gz	QELZPGMVWLWRLU-MRVPVSSYSA-N	0	0	150.181	0.267	10	30		ACEERN
O=C1CCOCCN1CCS	306884447	345681230	/nfs/dbraw/zinc/68/12/30/345681230.db2.gz	QKMXRPZEQANRSV-UHFFFAOYSA-N	0	0	175.253	0.165	10	30		ACEERN
C#CC[C@H](O)Cn1cccn1	306884411	345681350	/nfs/dbraw/zinc/68/13/50/345681350.db2.gz	QELZPGMVWLWRLU-QMMMGPOBSA-N	0	0	150.181	0.267	10	30		ACEERN
N/N=C/c1cc[nH]c1	306885440	345681671	/nfs/dbraw/zinc/68/16/71/345681671.db2.gz	RMGLOOMTXJTXLD-XBXARRHUSA-N	0	0	109.132	0.307	10	30		ACEERN
CC[C@@H](C#N)N1C[C@H](O)C2(CC2)C1	306885816	345681717	/nfs/dbraw/zinc/68/17/17/345681717.db2.gz	RWIWLZIDDJAXDQ-IUCAKERBSA-N	0	0	180.251	0.745	10	30		ACEERN
CC[C@H](C#N)N1C[C@H](O)C2(CC2)C1	306885814	345681963	/nfs/dbraw/zinc/68/19/63/345681963.db2.gz	RWIWLZIDDJAXDQ-BDAKNGLRSA-N	0	0	180.251	0.745	10	30		ACEERN
CC[C@@H](C#N)N1C[C@@H](O)C2(CC2)C1	306885815	345681831	/nfs/dbraw/zinc/68/18/31/345681831.db2.gz	RWIWLZIDDJAXDQ-DTWKUNHWSA-N	0	0	180.251	0.745	10	30		ACEERN
CN(O)C(=O)c1csc(N)n1	306885213	345681899	/nfs/dbraw/zinc/68/18/99/345681899.db2.gz	NHMZRHDSIFESCW-UHFFFAOYSA-N	0	0	173.197	0.187	10	30		ACEERN
CC[C@H](C#N)N1C[C@@H](O)C2(CC2)C1	306885817	345682013	/nfs/dbraw/zinc/68/20/13/345682013.db2.gz	RWIWLZIDDJAXDQ-RKDXNWHRSA-N	0	0	180.251	0.745	10	30		ACEERN
C=C[C@@](C)(O)c1ccncn1	306886380	345682457	/nfs/dbraw/zinc/68/24/57/345682457.db2.gz	SMYDNHVFJSMVPK-MRVPVSSYSA-N	0	0	150.181	0.870	10	30		ACEERN
CC#C[C@@H](O)[C@H]1CCOC1	306886102	345682516	/nfs/dbraw/zinc/68/25/16/345682516.db2.gz	RZFBKSIYVGBPCP-JGVFFNPUSA-N	0	0	140.182	0.407	10	30		ACEERN
CC#C[C@@H](O)[C@@H]1CCOC1	306886101	345682585	/nfs/dbraw/zinc/68/25/85/345682585.db2.gz	RZFBKSIYVGBPCP-HTQZYQBOSA-N	0	0	140.182	0.407	10	30		ACEERN
CC#C[C@H](O)[C@@H]1CCOC1	306886103	345682659	/nfs/dbraw/zinc/68/26/59/345682659.db2.gz	RZFBKSIYVGBPCP-SFYZADRCSA-N	0	0	140.182	0.407	10	30		ACEERN
C=C[C@](C)(O)c1ccncn1	306886381	345682688	/nfs/dbraw/zinc/68/26/88/345682688.db2.gz	SMYDNHVFJSMVPK-QMMMGPOBSA-N	0	0	150.181	0.870	10	30		ACEERN
C#CCNC(=O)[C@]1(C)C[C@H]1F	306886963	345683099	/nfs/dbraw/zinc/68/30/99/345683099.db2.gz	PZGKYPNIHYNCIY-HTRCEHHLSA-N	0	0	155.172	0.484	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)C[C@H]1F	306886965	345683197	/nfs/dbraw/zinc/68/31/97/345683197.db2.gz	PZGKYPNIHYNCIY-SVRRBLITSA-N	0	0	155.172	0.484	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)C[C@@H]1F	306886966	345683296	/nfs/dbraw/zinc/68/32/96/345683296.db2.gz	PZGKYPNIHYNCIY-XPUUQOCRSA-N	0	0	155.172	0.484	10	30		ACEERN
C#CCNC(=O)[C@]1(C)C[C@@H]1F	306886964	345683364	/nfs/dbraw/zinc/68/33/64/345683364.db2.gz	PZGKYPNIHYNCIY-POYBYMJQSA-N	0	0	155.172	0.484	10	30		ACEERN
Cc1cc(CNC(=O)CS)n(C)n1	306888946	345685340	/nfs/dbraw/zinc/68/53/40/345685340.db2.gz	WUZRAXQIQPPIAA-UHFFFAOYSA-N	0	0	199.279	0.275	10	30		ACEERN
C#CCNCc1cnsn1	306889501	345686114	/nfs/dbraw/zinc/68/61/14/345686114.db2.gz	UAUZFMQSXVEVOK-UHFFFAOYSA-N	0	0	153.210	0.261	10	30		ACEERN
C=CC(=O)Cn1cncn1	306889875	345686722	/nfs/dbraw/zinc/68/67/22/345686722.db2.gz	XZLCEILSHFBGHU-UHFFFAOYSA-N	0	0	137.142	0.033	10	30		ACEERN
C#CCCC(=O)NN1CCCCC1	306890744	345687139	/nfs/dbraw/zinc/68/71/39/345687139.db2.gz	ZHNWCHUFMRRQRB-UHFFFAOYSA-N	0	0	180.251	0.917	10	30		ACEERN
C[C@H]1C[C@@H](C)N(CC=O)C1=O	306892141	345688124	/nfs/dbraw/zinc/68/81/24/345688124.db2.gz	XEGLRWNOBMKHTH-NKWVEPMBSA-N	0	0	155.197	0.442	10	30		ACEERN
C[C@H]1C[C@@H](C)C(=O)N1CC=O	306892144	345688131	/nfs/dbraw/zinc/68/81/31/345688131.db2.gz	XEGLRWNOBMKHTH-RQJHMYQMSA-N	0	0	155.197	0.442	10	30		ACEERN
O=C1C=C(NCc2cnns2)CC1	306892783	345688228	/nfs/dbraw/zinc/68/82/28/345688228.db2.gz	XQRGVFWFOHBLCL-UHFFFAOYSA-N	0	0	195.247	0.875	10	30		ACEERN
C[C@@H]1C[C@@H](C)N(CC=O)C1=O	306892143	345688263	/nfs/dbraw/zinc/68/82/63/345688263.db2.gz	XEGLRWNOBMKHTH-RNFRBKRXSA-N	0	0	155.197	0.442	10	30		ACEERN
C=C[C@@H](O)c1c[nH]nc1N	306892261	345688265	/nfs/dbraw/zinc/68/82/65/345688265.db2.gz	GXANKYFJODKANG-RXMQYKEDSA-N	0	0	139.158	0.211	10	30		ACEERN
C[C@H]1C[C@H](C)N(CC=O)C1=O	306892139	345688287	/nfs/dbraw/zinc/68/82/87/345688287.db2.gz	XEGLRWNOBMKHTH-BQBZGAKWSA-N	0	0	155.197	0.442	10	30		ACEERN
CN(O)C(=O)c1ccnc(F)c1F	306892398	345688305	/nfs/dbraw/zinc/68/83/05/345688305.db2.gz	INTMWZPGRPDWPZ-UHFFFAOYSA-N	0	0	188.133	0.821	10	30		ACEERN
CC1(C)OCC[C@H]1NCC#N	306893669	345688751	/nfs/dbraw/zinc/68/87/51/345688751.db2.gz	IPBDWTZMKRGDRA-SSDOTTSWSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@]1([C@@H]2CCCO2)CO1	306896859	345689760	/nfs/dbraw/zinc/68/97/60/345689760.db2.gz	QZGOYKBUNIQYIA-BQBZGAKWSA-N	0	0	128.171	0.954	10	30		ACEERN
CN(O)C(=O)c1cc(F)ccc1N	306896958	345689822	/nfs/dbraw/zinc/68/98/22/345689822.db2.gz	RHIUSFAVXQAQKQ-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
C[C@]1([C@H]2CCCO2)CO1	306896861	345689863	/nfs/dbraw/zinc/68/98/63/345689863.db2.gz	QZGOYKBUNIQYIA-RNFRBKRXSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@]1([C@@H]2CCCO2)CO1	306896860	345689926	/nfs/dbraw/zinc/68/99/26/345689926.db2.gz	QZGOYKBUNIQYIA-NKWVEPMBSA-N	0	0	128.171	0.954	10	30		ACEERN
N#CCc1cc[nH]c(=O)c1[N+](=O)[O-]	306898215	345690196	/nfs/dbraw/zinc/69/01/96/345690196.db2.gz	WKBDTGXFZUXPDX-UHFFFAOYSA-N	0	0	179.135	0.761	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1cn(C)nc1C	306900945	345691202	/nfs/dbraw/zinc/69/12/02/345691202.db2.gz	FXFWQBJVCZRPME-SECBINFHSA-N	0	0	191.234	0.262	10	30		ACEERN
C#CC[C@H](N)C(=O)c1cn(C)nc1C	306900946	345691416	/nfs/dbraw/zinc/69/14/16/345691416.db2.gz	FXFWQBJVCZRPME-VIFPVBQESA-N	0	0	191.234	0.262	10	30		ACEERN
COC(=O)Cc1nccc(N)c1C#N	306900354	345691539	/nfs/dbraw/zinc/69/15/39/345691539.db2.gz	LQJJZBIWSMRCAE-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
COC(=O)Cc1c(F)cncc1C#N	306902573	345691914	/nfs/dbraw/zinc/69/19/14/345691914.db2.gz	QQTYBMNOHXYHDM-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
COC(=O)Cc1nccc(C#N)c1F	306901570	345692005	/nfs/dbraw/zinc/69/20/05/345692005.db2.gz	OPWFWZWRBOGMLW-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
CC[C@]1(C)C[C@H]1NC(N=N)NC	306902455	345692127	/nfs/dbraw/zinc/69/21/27/345692127.db2.gz	HVDXVDKMCBEORJ-HTRCEHHLSA-N	0	0	170.260	0.214	10	30		ACEERN
C[C@H]1C[C@@H](NCC#N)CS1	306903140	345692453	/nfs/dbraw/zinc/69/24/53/345692453.db2.gz	IOLYDPNNOBGAKD-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@@H]1C[C@@H](NCC#N)CS1	306903141	345692502	/nfs/dbraw/zinc/69/25/02/345692502.db2.gz	IOLYDPNNOBGAKD-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@H]1C[C@H](NCC#N)CS1	306903139	345692638	/nfs/dbraw/zinc/69/26/38/345692638.db2.gz	IOLYDPNNOBGAKD-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@@H]1C[C@H](NCC#N)CS1	306903142	345692716	/nfs/dbraw/zinc/69/27/16/345692716.db2.gz	IOLYDPNNOBGAKD-RQJHMYQMSA-N	0	0	156.254	0.994	10	30		ACEERN
COC(=O)Cc1ccc(F)nc1C#N	306904182	345693106	/nfs/dbraw/zinc/69/31/06/345693106.db2.gz	TYLYHTFPSHSXFU-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#Cc1cnc(F)cc1N	306904155	345693157	/nfs/dbraw/zinc/69/31/57/345693157.db2.gz	TWOTWKAGUNSGIQ-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C[C@@H]1OCCN(C[C@H]2CO2)[C@@H]1C	306905767	345693524	/nfs/dbraw/zinc/69/35/24/345693524.db2.gz	XWJLJFXXYNHTGI-VGMNWLOBSA-N	0	0	171.240	0.494	10	30		ACEERN
CN[C@@]1(C#N)CCCN[C@@H]1C	306906063	345693591	/nfs/dbraw/zinc/69/35/91/345693591.db2.gz	LVIDSVYSNYEGNA-HTQZYQBOSA-N	0	0	153.229	0.240	10	30		ACEERN
C[C@H]1OCCN(C[C@H]2CO2)[C@@H]1C	306905766	345693607	/nfs/dbraw/zinc/69/36/07/345693607.db2.gz	XWJLJFXXYNHTGI-HLTSFMKQSA-N	0	0	171.240	0.494	10	30		ACEERN
CN[C@]1(C#N)CCCN[C@H]1C	306906066	345693756	/nfs/dbraw/zinc/69/37/56/345693756.db2.gz	LVIDSVYSNYEGNA-YUMQZZPRSA-N	0	0	153.229	0.240	10	30		ACEERN
C[C@H]1[C@@H](C)OCCN1C[C@H]1CO1	306905768	345693766	/nfs/dbraw/zinc/69/37/66/345693766.db2.gz	XWJLJFXXYNHTGI-YIZRAAEISA-N	0	0	171.240	0.494	10	30		ACEERN
CN[C@@]1(C#N)CCCN[C@H]1C	306906064	345693837	/nfs/dbraw/zinc/69/38/37/345693837.db2.gz	LVIDSVYSNYEGNA-JGVFFNPUSA-N	0	0	153.229	0.240	10	30		ACEERN
C[C@@H]1OCCN(C[C@H]2CO2)[C@H]1C	306905765	345693844	/nfs/dbraw/zinc/69/38/44/345693844.db2.gz	XWJLJFXXYNHTGI-CIUDSAMLSA-N	0	0	171.240	0.494	10	30		ACEERN
CN[C@]1(C#N)CCCN[C@@H]1C	306906065	345693906	/nfs/dbraw/zinc/69/39/06/345693906.db2.gz	LVIDSVYSNYEGNA-SFYZADRCSA-N	0	0	153.229	0.240	10	30		ACEERN
COC(=O)Cc1cc(C#N)ncc1F	306907877	345694593	/nfs/dbraw/zinc/69/45/93/345694593.db2.gz	DQUWNSKYJQYKGQ-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#Cc1ccnc(F)c1N	306909681	345694801	/nfs/dbraw/zinc/69/48/01/345694801.db2.gz	HGCOOFUIXLFBRZ-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
COC(=O)Cc1ncc(N)cc1C#N	306910295	345694875	/nfs/dbraw/zinc/69/48/75/345694875.db2.gz	IJEQVLPULFTJPO-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CN(O)C(=O)c1ccc(=O)[nH]c1	306911581	345695482	/nfs/dbraw/zinc/69/54/82/345695482.db2.gz	QTYHKXNPKMREPH-UHFFFAOYSA-N	0	0	168.152	0.248	10	30		ACEERN
C#CCCNc1cc(C#N)cnn1	306911021	345695509	/nfs/dbraw/zinc/69/55/09/345695509.db2.gz	QJKFCRHBHVYJKI-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
COC(=O)c1cc(F)nc(C#N)c1	306913986	345696453	/nfs/dbraw/zinc/69/64/53/345696453.db2.gz	QJNIYMNISXKMDW-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
N#Cc1cc(F)ncn1	306913879	345696502	/nfs/dbraw/zinc/69/65/02/345696502.db2.gz	QBJVIUSHSHQSJY-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
COC(=O)C#Cc1ccnc(C)n1	306916189	345696946	/nfs/dbraw/zinc/69/69/46/345696946.db2.gz	WPAAZKSDMLQPMA-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
N#Cc1ncc(N)cc1O	306915218	345697009	/nfs/dbraw/zinc/69/70/09/345697009.db2.gz	ULJRDJBLWZJSKE-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])c(N)cn1	306916094	345697091	/nfs/dbraw/zinc/69/70/91/345697091.db2.gz	WLGRRBDSCLENJE-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
COC(=O)c1ncc(N)cc1C#N	306916266	345697129	/nfs/dbraw/zinc/69/71/29/345697129.db2.gz	WXZBMAJTMRQQPQ-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
Cc1cc(=O)c(C(N)=NO)c[nH]1	306917973	345697312	/nfs/dbraw/zinc/69/73/12/345697312.db2.gz	YTDDOAPSVQINNH-UHFFFAOYSA-N	0	0	167.168	0.190	10	30		ACEERN
C#C[C@H](C)NC(=O)C1=CCCO1	306918469	345697905	/nfs/dbraw/zinc/69/79/05/345697905.db2.gz	CHBVTTHVMLJWSO-ZETCQYMHSA-N	0	0	165.192	0.429	10	30		ACEERN
N#CCNCc1cocn1	306918552	345697938	/nfs/dbraw/zinc/69/79/38/345697938.db2.gz	ALFDHDVNRBZXCZ-UHFFFAOYSA-N	0	0	137.142	0.288	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1=CCCO1	306918467	345697996	/nfs/dbraw/zinc/69/79/96/345697996.db2.gz	CHBVTTHVMLJWSO-SSDOTTSWSA-N	0	0	165.192	0.429	10	30		ACEERN
C#CCN[C@@H]1CCCO[C@@H]1C#N	306918803	345698004	/nfs/dbraw/zinc/69/80/04/345698004.db2.gz	DBHWWJQVTRKDHZ-RKDXNWHRSA-N	0	0	164.208	0.280	10	30		ACEERN
C#CCN[C@H]1CCCO[C@@H]1C#N	306918792	345698033	/nfs/dbraw/zinc/69/80/33/345698033.db2.gz	DBHWWJQVTRKDHZ-DTWKUNHWSA-N	0	0	164.208	0.280	10	30		ACEERN
C#CCN[C@@H]1CCCO[C@H]1C#N	306918787	345698084	/nfs/dbraw/zinc/69/80/84/345698084.db2.gz	DBHWWJQVTRKDHZ-BDAKNGLRSA-N	0	0	164.208	0.280	10	30		ACEERN
C#CCN[C@H]1CCCO[C@H]1C#N	306918797	345698087	/nfs/dbraw/zinc/69/80/87/345698087.db2.gz	DBHWWJQVTRKDHZ-IUCAKERBSA-N	0	0	164.208	0.280	10	30		ACEERN
O=C[C@@H]1CCC2(CC2)O1	306918983	345698527	/nfs/dbraw/zinc/69/85/27/345698527.db2.gz	JJDNZNADKQXNBI-LURJTMIESA-N	0	0	126.155	0.897	10	30		ACEERN
C[NH2+][C@@H](C)[C@@H](C)C#N	306919326	345698471	/nfs/dbraw/zinc/69/84/71/345698471.db2.gz	DLWOVFRJNVHDBI-WDSKDSINSA-N	0	0	112.176	0.754	10	30		ACEERN
CON(C)c1nc(C)cc(C#N)n1	306919639	345698586	/nfs/dbraw/zinc/69/85/86/345698586.db2.gz	DZROINIQZHNVJM-UHFFFAOYSA-N	0	0	178.195	0.654	10	30		ACEERN
O=C[C@H]1CCC2(CC2)O1	306918984	345698658	/nfs/dbraw/zinc/69/86/58/345698658.db2.gz	JJDNZNADKQXNBI-ZCFIWIBFSA-N	0	0	126.155	0.897	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCC1(F)F	306920083	345698793	/nfs/dbraw/zinc/69/87/93/345698793.db2.gz	BNYSOQWQCIEITC-LURJTMIESA-N	0	0	173.162	0.781	10	30		ACEERN
C#CCNC(=O)[C@H]1CCC1(F)F	306920086	345699122	/nfs/dbraw/zinc/69/91/22/345699122.db2.gz	BNYSOQWQCIEITC-ZCFIWIBFSA-N	0	0	173.162	0.781	10	30		ACEERN
COC(=O)Cc1cc(F)ncc1C#N	306921501	345699418	/nfs/dbraw/zinc/69/94/18/345699418.db2.gz	QRNTYCUXAGIVIY-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
CN(O)C(=O)c1ncccc1N	306920715	345699454	/nfs/dbraw/zinc/69/94/54/345699454.db2.gz	NNMYBORWKOGVLM-UHFFFAOYSA-N	0	0	167.168	0.125	10	30		ACEERN
N#Cc1cncc(F)c1N	306921125	345699542	/nfs/dbraw/zinc/69/95/42/345699542.db2.gz	PFMRTSYDYQPKHU-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C#CCNC(=O)N1[C@H](C)C[C@H]1C	306921449	345699597	/nfs/dbraw/zinc/69/95/97/345699597.db2.gz	QJNYISAAKMQKSN-HTQZYQBOSA-N	0	0	166.224	0.812	10	30		ACEERN
C#CCNC(=O)N1[C@@H](C)C[C@H]1C	306921450	345699612	/nfs/dbraw/zinc/69/96/12/345699612.db2.gz	QJNYISAAKMQKSN-OCAPTIKFSA-N	0	0	166.224	0.812	10	30		ACEERN
C=C(C)Cn1nc[nH]c1=O	306921392	345699667	/nfs/dbraw/zinc/69/96/67/345699667.db2.gz	QIDMUYGYUSEDAH-UHFFFAOYSA-N	0	0	139.158	0.148	10	30		ACEERN
C#CCNC(=O)N1[C@@H](C)C[C@@H]1C	306921451	345699706	/nfs/dbraw/zinc/69/97/06/345699706.db2.gz	QJNYISAAKMQKSN-YUMQZZPRSA-N	0	0	166.224	0.812	10	30		ACEERN
C#Cc1ncnc(N)c1Cl	306924012	345700655	/nfs/dbraw/zinc/70/06/55/345700655.db2.gz	HTMDLMINBIDVCT-UHFFFAOYSA-N	0	0	153.572	0.694	10	30		ACEERN
C#CCNC(=O)N1CC(C)(F)C1	306924982	345701153	/nfs/dbraw/zinc/70/11/53/345701153.db2.gz	KXJGYLWKRNHPIG-UHFFFAOYSA-N	0	0	170.187	0.373	10	30		ACEERN
CC#CCNC(=S)NC1CC1	306924464	345701158	/nfs/dbraw/zinc/70/11/58/345701158.db2.gz	JIRYCJDERAVTTJ-UHFFFAOYSA-N	0	0	168.265	0.636	10	30		ACEERN
CC(C)NC(=O)C(F)(F)C#N	306925100	345701238	/nfs/dbraw/zinc/70/12/38/345701238.db2.gz	LGWZXPWOZWQOQW-UHFFFAOYSA-N	0	0	162.139	0.670	10	30		ACEERN
CC(=O)[C@](C)(C#N)CCO	306925651	345701663	/nfs/dbraw/zinc/70/16/63/345701663.db2.gz	NBAIBITVASVWLC-ZETCQYMHSA-N	0	0	141.170	0.488	10	30		ACEERN
O=c1cccc(C#CCCO)[nH]1	306925664	345701786	/nfs/dbraw/zinc/70/17/86/345701786.db2.gz	NEAAGXSGPADIQQ-UHFFFAOYSA-N	0	0	163.176	0.521	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cc(C)on1	306925649	345701810	/nfs/dbraw/zinc/70/18/10/345701810.db2.gz	NAZFLYVTSCSENI-ZETCQYMHSA-N	0	0	178.191	0.793	10	30		ACEERN
C#CC(=O)NCc1cccnc1F	306925827	345701832	/nfs/dbraw/zinc/70/18/32/345701832.db2.gz	NRRNAZDARONWJL-UHFFFAOYSA-N	0	0	178.166	0.470	10	30		ACEERN
CC(=O)[C@@](C)(C#N)CCO	306925650	345701881	/nfs/dbraw/zinc/70/18/81/345701881.db2.gz	NBAIBITVASVWLC-SSDOTTSWSA-N	0	0	141.170	0.488	10	30		ACEERN
CC[C@](C)(O)CN1CC(C)(C#N)C1	306925190	345701955	/nfs/dbraw/zinc/70/19/55/345701955.db2.gz	LQXBTBUNANHGEV-JTQLQIEISA-N	0	0	182.267	0.993	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cnon1	306927425	345702797	/nfs/dbraw/zinc/70/27/97/345702797.db2.gz	UGJZITRQTRBVFS-UHFFFAOYSA-N	0	0	180.167	0.102	10	30		ACEERN
C/C=C/C(=O)N[C@]1(C#N)CCOC1	306927962	345703214	/nfs/dbraw/zinc/70/32/14/345703214.db2.gz	WICUAHCWVIRGER-HPOULIHZSA-N	0	0	180.207	0.361	10	30		ACEERN
C/C=C/C(=O)N[C@@]1(C#N)CCOC1	306927961	345703442	/nfs/dbraw/zinc/70/34/42/345703442.db2.gz	WICUAHCWVIRGER-GKQMSVHHSA-N	0	0	180.207	0.361	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CC[C@H](O)C1	306929569	345703940	/nfs/dbraw/zinc/70/39/40/345703940.db2.gz	AVLNXXFNDDNDAC-PRJMDXOYSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CC[C@@H](O)C1	306929568	345703985	/nfs/dbraw/zinc/70/39/85/345703985.db2.gz	AVLNXXFNDDNDAC-GJMOJQLCSA-N	0	0	182.223	0.176	10	30		ACEERN
N#Cc1ccc(F)c(F)c1C(N)=O	306929481	345703997	/nfs/dbraw/zinc/70/39/97/345703997.db2.gz	AXEDDJARSJXMHN-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CC[C@@H](O)C1	306929566	345704001	/nfs/dbraw/zinc/70/40/01/345704001.db2.gz	AVLNXXFNDDNDAC-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C=C(C)CN1C(=O)N[C@H](C)C1=O	306929185	345704006	/nfs/dbraw/zinc/70/40/06/345704006.db2.gz	ARKRWAMTPNAJGP-ZCFIWIBFSA-N	0	0	168.196	0.503	10	30		ACEERN
Cc1n[nH]cc1NC(=O)[C@H](C)C#N	306930438	345704465	/nfs/dbraw/zinc/70/44/65/345704465.db2.gz	BIJOHSKDOXBTCR-RXMQYKEDSA-N	0	0	178.195	0.816	10	30		ACEERN
Cc1n[nH]cc1NC(=O)[C@@H](C)C#N	306930444	345704680	/nfs/dbraw/zinc/70/46/80/345704680.db2.gz	BIJOHSKDOXBTCR-YFKPBYRVSA-N	0	0	178.195	0.816	10	30		ACEERN
COc1ccnc(NCC#N)n1	306932019	345705285	/nfs/dbraw/zinc/70/52/85/345705285.db2.gz	CHSFBLGEIJFHGW-UHFFFAOYSA-N	0	0	164.168	0.421	10	30		ACEERN
COC(=O)Cc1cc(C#N)c(F)cn1	306932197	345705291	/nfs/dbraw/zinc/70/52/91/345705291.db2.gz	DDUWILPRUDHAJJ-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
CC#CCNC(=O)c1nccn1C	306932003	345705404	/nfs/dbraw/zinc/70/54/04/345705404.db2.gz	CETGKVCOPCPROD-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
CON(C)c1cnc(C#N)cn1	306935258	345706605	/nfs/dbraw/zinc/70/66/05/345706605.db2.gz	GYPIGUCCDMMDIP-UHFFFAOYSA-N	0	0	164.168	0.346	10	30		ACEERN
C[C@@H](ON=C1CCC1)C(N)=O	306935101	345706647	/nfs/dbraw/zinc/70/66/47/345706647.db2.gz	FWPFWOLNFLCGSA-RXMQYKEDSA-N	0	0	156.185	0.417	10	30		ACEERN
C#C[C@H](CC1(C)CC1)NN	306934850	345706653	/nfs/dbraw/zinc/70/66/53/345706653.db2.gz	GSGSRSSHVLPOCZ-SSDOTTSWSA-N	0	0	138.214	0.642	10	30		ACEERN
C[C@H](ON=C1CCC1)C(N)=O	306935104	345706667	/nfs/dbraw/zinc/70/66/67/345706667.db2.gz	FWPFWOLNFLCGSA-YFKPBYRVSA-N	0	0	156.185	0.417	10	30		ACEERN
C#C[C@@H](CC1(C)CC1)NN	306934851	345706767	/nfs/dbraw/zinc/70/67/67/345706767.db2.gz	GSGSRSSHVLPOCZ-ZETCQYMHSA-N	0	0	138.214	0.642	10	30		ACEERN
C#CCCC(=O)NCC#N	306935622	345707509	/nfs/dbraw/zinc/70/75/09/345707509.db2.gz	HGQROBOYVXTYLP-UHFFFAOYSA-N	0	0	136.154	0.040	10	30		ACEERN
COC(=O)c1nccc(N)c1C#N	306937831	345707758	/nfs/dbraw/zinc/70/77/58/345707758.db2.gz	LUWUAEMMTULFCS-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C=C(C)CC(=O)Nc1nc[nH]n1	306937934	345708392	/nfs/dbraw/zinc/70/83/92/345708392.db2.gz	GFQLEIHNBYIRFN-UHFFFAOYSA-N	0	0	166.184	0.709	10	30		ACEERN
COC(=O)Cc1cncc(F)c1C#N	306939883	345709052	/nfs/dbraw/zinc/70/90/52/345709052.db2.gz	ONTGCNHEKQRNML-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
COC(=O)c1cc(N)cc(C#N)c1N	306940444	345709602	/nfs/dbraw/zinc/70/96/02/345709602.db2.gz	PIOBLEMNUYFXAD-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
SCCN1C2COCC1COC2	306942000	345709947	/nfs/dbraw/zinc/70/99/47/345709947.db2.gz	DPTLAGHRTYZLTK-UHFFFAOYSA-N	0	0	189.280	0.016	10	30		ACEERN
CN(O)C(=O)c1cc[nH]c(=O)c1	306942849	345710203	/nfs/dbraw/zinc/71/02/03/345710203.db2.gz	UMRNNLQZXCNGEU-UHFFFAOYSA-N	0	0	168.152	0.248	10	30		ACEERN
N#Cc1nc(F)ccc1N	306943484	345710550	/nfs/dbraw/zinc/71/05/50/345710550.db2.gz	VXZNTZRVQFDEBV-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C#Cc1cncc(=O)[nH]1	306943940	345710620	/nfs/dbraw/zinc/71/06/20/345710620.db2.gz	ANFRWKCRNXGEMT-UHFFFAOYSA-N	0	0	120.111	0.164	10	30		ACEERN
N#Cc1c(F)ccc(F)c1C(N)=O	306944068	345710762	/nfs/dbraw/zinc/71/07/62/345710762.db2.gz	XATSUPIXWNHYKQ-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#CCON=c1nc[nH]c(C)c1F	306944238	345711176	/nfs/dbraw/zinc/71/11/76/345711176.db2.gz	XGNJUHPOFCNKPK-UHFFFAOYSA-N	0	0	181.170	0.901	10	30		ACEERN
C=CCON=c1nc(N)[nH]s1	306946022	345711836	/nfs/dbraw/zinc/71/18/36/345711836.db2.gz	LWNAMUKXYSZHKS-UHFFFAOYSA-N	0	0	172.213	0.650	10	30		ACEERN
C#CCO/N=C/c1cc[nH]c1	306946106	345712154	/nfs/dbraw/zinc/71/21/54/345712154.db2.gz	KZIZVEDISGNYTP-JXMROGBWSA-N	0	0	148.165	0.998	10	30		ACEERN
C#CCNc1cnc(OC)nc1	306947058	345712824	/nfs/dbraw/zinc/71/28/24/345712824.db2.gz	OFLWCLWBWOGBKB-UHFFFAOYSA-N	0	0	163.180	0.530	10	30		ACEERN
Cn1ccnc1[C@@H](O)CC=O	306947399	345713066	/nfs/dbraw/zinc/71/30/66/345713066.db2.gz	PLWWETAFJXDIAG-LURJTMIESA-N	0	0	154.169	0.043	10	30		ACEERN
C[C@@H]1C[C@@H](NCC#N)[C@@H](C)O1	306947603	345713070	/nfs/dbraw/zinc/71/30/70/345713070.db2.gz	QDNRFZIFPBYIDM-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
Cn1ccnc1[C@H](O)CC=O	306947400	345713167	/nfs/dbraw/zinc/71/31/67/345713167.db2.gz	PLWWETAFJXDIAG-ZCFIWIBFSA-N	0	0	154.169	0.043	10	30		ACEERN
C[C@@H]1C[C@H](NCC#N)[C@@H](C)O1	306947606	345713265	/nfs/dbraw/zinc/71/32/65/345713265.db2.gz	QDNRFZIFPBYIDM-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1NCC#N	306947604	345713395	/nfs/dbraw/zinc/71/33/95/345713395.db2.gz	QDNRFZIFPBYIDM-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1NCC#N	306947605	345713409	/nfs/dbraw/zinc/71/34/09/345713409.db2.gz	QDNRFZIFPBYIDM-GJMOJQLCSA-N	0	0	154.213	0.665	10	30		ACEERN
C#C[C@](C)(CC)N1CCC(=O)C1=O	306950318	345714875	/nfs/dbraw/zinc/71/48/75/345714875.db2.gz	YNAOHJUTASIDNN-SNVBAGLBSA-N	0	0	179.219	0.590	10	30		ACEERN
C#C[C@@](C)(CC)N1CCC(=O)C1=O	306950317	345714934	/nfs/dbraw/zinc/71/49/34/345714934.db2.gz	YNAOHJUTASIDNN-JTQLQIEISA-N	0	0	179.219	0.590	10	30		ACEERN
C#CCC(=O)[C@@H]1[C@H]2COC[C@H]21	306950533	345715065	/nfs/dbraw/zinc/71/50/65/345715065.db2.gz	ZHANJAKFMQXBHQ-QMSLJYSESA-N	0	0	150.177	0.471	10	30		ACEERN
COC(=O)Cc1ccnc(N)c1C#N	306952785	345716054	/nfs/dbraw/zinc/71/60/54/345716054.db2.gz	FIIUMMRSFZGMLX-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CCNC(=NN)c1cc(C)cc(C)n1	306953019	345716071	/nfs/dbraw/zinc/71/60/71/345716071.db2.gz	DCRVVLSKBBQSAL-UHFFFAOYSA-N	0	0	192.266	0.928	10	30		ACEERN
C=C(Cl)CN1CCNC(=O)CC1	306952701	345716099	/nfs/dbraw/zinc/71/60/99/345716099.db2.gz	HHZZVABUZDBBHB-UHFFFAOYSA-N	0	0	188.658	0.561	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccno1	306957606	345718264	/nfs/dbraw/zinc/71/82/64/345718264.db2.gz	UEEGLXWACWPFPS-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
C[C@H]1CC[C@H](O)CN1C(=O)[C@H](C)C#N	306958464	345718856	/nfs/dbraw/zinc/71/88/56/345718856.db2.gz	VRLLJUQBCHSGJF-VGMNWLOBSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@]1(C=O)C[C@@H]1F	306958844	345718868	/nfs/dbraw/zinc/71/88/68/345718868.db2.gz	WMQFVMCXZKCLIB-CRCLSJGQSA-N	0	0	102.108	0.933	10	30		ACEERN
C[C@@]1(C=O)C[C@@H]1F	306958847	345718915	/nfs/dbraw/zinc/71/89/15/345718915.db2.gz	WMQFVMCXZKCLIB-WHFBIAKZSA-N	0	0	102.108	0.933	10	30		ACEERN
C[C@@]1(C=O)C[C@H]1F	306958846	345718939	/nfs/dbraw/zinc/71/89/39/345718939.db2.gz	WMQFVMCXZKCLIB-UHNVWZDZSA-N	0	0	102.108	0.933	10	30		ACEERN
C[C@]1(C=O)C[C@H]1F	306958845	345718994	/nfs/dbraw/zinc/71/89/94/345718994.db2.gz	WMQFVMCXZKCLIB-RFZPGFLSSA-N	0	0	102.108	0.933	10	30		ACEERN
CC(C)n1cc(CC=O)nn1	306959804	345719464	/nfs/dbraw/zinc/71/94/64/345719464.db2.gz	AGTWUCUPLAUTAP-UHFFFAOYSA-N	0	0	153.185	0.600	10	30		ACEERN
Cc1nocc1CNCC#N	306960064	345719621	/nfs/dbraw/zinc/71/96/21/345719621.db2.gz	AYZFVRGSBFOAEH-UHFFFAOYSA-N	0	0	151.169	0.596	10	30		ACEERN
N#C[C@H](N)CN1CC2CCC1CC2	306960914	345720057	/nfs/dbraw/zinc/72/00/57/345720057.db2.gz	ZVDSQGGAIIXXCX-KYHHOPLUSA-N	0	0	179.267	0.712	10	30		ACEERN
C[C@H]1COCCN1C(C)(C)C=O	306962115	345721069	/nfs/dbraw/zinc/72/10/69/345721069.db2.gz	BDRRMALXVWUGHE-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@@H]1COCCN1C(C)(C)C=O	306962114	345721396	/nfs/dbraw/zinc/72/13/96/345721396.db2.gz	BDRRMALXVWUGHE-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
C#CCO/N=C/c1cc[nH]n1	306963399	345721922	/nfs/dbraw/zinc/72/19/22/345721922.db2.gz	LLVOYLGJZVIDDG-RMKNXTFCSA-N	0	0	149.153	0.393	10	30		ACEERN
CC#CCCC(=O)[C@@H]1NCCO[C@@H]1C	306963599	345722187	/nfs/dbraw/zinc/72/21/87/345722187.db2.gz	HZOQXPXRPPPDDM-MWLCHTKSSA-N	0	0	195.262	0.736	10	30		ACEERN
CC#CCCC(=O)[C@H]1NCCO[C@H]1C	306963600	345722220	/nfs/dbraw/zinc/72/22/20/345722220.db2.gz	HZOQXPXRPPPDDM-ONGXEEELSA-N	0	0	195.262	0.736	10	30		ACEERN
C[C@H]1CSC[C@H]1NC(=O)CS	306964028	345722224	/nfs/dbraw/zinc/72/22/24/345722224.db2.gz	IMZZGYHQQNTLJG-NTSWFWBYSA-N	0	0	191.321	0.784	10	30		ACEERN
C[C@@H]1CSC[C@@H]1NC(=O)CS	306964032	345722269	/nfs/dbraw/zinc/72/22/69/345722269.db2.gz	IMZZGYHQQNTLJG-RITPCOANSA-N	0	0	191.321	0.784	10	30		ACEERN
C[C@H]1CSC[C@@H]1NC(=O)CS	306964034	345722310	/nfs/dbraw/zinc/72/23/10/345722310.db2.gz	IMZZGYHQQNTLJG-WDSKDSINSA-N	0	0	191.321	0.784	10	30		ACEERN
C[C@@H]1CSC[C@H]1NC(=O)CS	306964030	345722313	/nfs/dbraw/zinc/72/23/13/345722313.db2.gz	IMZZGYHQQNTLJG-PHDIDXHHSA-N	0	0	191.321	0.784	10	30		ACEERN
CC#CCCC(=O)[C@H]1NCCO[C@@H]1C	306963598	345722349	/nfs/dbraw/zinc/72/23/49/345722349.db2.gz	HZOQXPXRPPPDDM-KOLCDFICSA-N	0	0	195.262	0.736	10	30		ACEERN
CC#CCCC(=O)[C@@H]1NCCO[C@H]1C	306963597	345722375	/nfs/dbraw/zinc/72/23/75/345722375.db2.gz	HZOQXPXRPPPDDM-GXSJLCMTSA-N	0	0	195.262	0.736	10	30		ACEERN
NN=Cc1nc2c(F)cccc2[nH]1	306964437	345722795	/nfs/dbraw/zinc/72/27/95/345722795.db2.gz	IXZRQJLHJFWATB-NYYWCZLTSA-N	0	0	178.170	0.995	10	30		ACEERN
C#CC(=O)c1cn[nH]c1	306964619	345723024	/nfs/dbraw/zinc/72/30/24/345723024.db2.gz	MMLRHWADXYLATH-UHFFFAOYSA-N	0	0	120.111	0.226	10	30		ACEERN
C[C@H]1[C@H](C)CCN1C[C@@H](N)C#N	306966197	345723294	/nfs/dbraw/zinc/72/32/94/345723294.db2.gz	FLLGTDLUDQSQTJ-VGMNWLOBSA-N	0	0	167.256	0.568	10	30		ACEERN
C[C@@H]1CCN(C[C@H](N)C#N)[C@@H]1C	306966193	345723341	/nfs/dbraw/zinc/72/33/41/345723341.db2.gz	FLLGTDLUDQSQTJ-IWSPIJDZSA-N	0	0	167.256	0.568	10	30		ACEERN
C[C@@H]1CCN(C[C@@H](N)C#N)[C@@H]1C	306966177	345723397	/nfs/dbraw/zinc/72/33/97/345723397.db2.gz	FLLGTDLUDQSQTJ-HLTSFMKQSA-N	0	0	167.256	0.568	10	30		ACEERN
C=CCNC(=O)Nc1cocn1	306965863	345723542	/nfs/dbraw/zinc/72/35/42/345723542.db2.gz	NWPPDGPWEFDVGM-UHFFFAOYSA-N	0	0	167.168	0.982	10	30		ACEERN
C[C@H]1[C@H](C)CCN1C[C@H](N)C#N	306966188	345723549	/nfs/dbraw/zinc/72/35/49/345723549.db2.gz	FLLGTDLUDQSQTJ-HRDYMLBCSA-N	0	0	167.256	0.568	10	30		ACEERN
CC#CCNC(=O)[C@H]1CSC(=O)C1	306966567	345723767	/nfs/dbraw/zinc/72/37/67/345723767.db2.gz	OPJFBHJGSOXXAY-SSDOTTSWSA-N	0	0	197.259	0.406	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CSC(=O)C1	306966569	345723909	/nfs/dbraw/zinc/72/39/09/345723909.db2.gz	OPJFBHJGSOXXAY-ZETCQYMHSA-N	0	0	197.259	0.406	10	30		ACEERN
O=C[C@H]1CC[C@H](c2cncnc2)O1	306968707	345724619	/nfs/dbraw/zinc/72/46/19/345724619.db2.gz	OSDRPNHWCAJXNP-RKDXNWHRSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@@H]1CC[C@H](c2cncnc2)O1	306968705	345724632	/nfs/dbraw/zinc/72/46/32/345724632.db2.gz	OSDRPNHWCAJXNP-DTWKUNHWSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@@H]1CC[C@@H](c2cncnc2)O1	306968706	345724972	/nfs/dbraw/zinc/72/49/72/345724972.db2.gz	OSDRPNHWCAJXNP-IUCAKERBSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@H]1CC[C@@H](c2cncnc2)O1	306968703	345725014	/nfs/dbraw/zinc/72/50/14/345725014.db2.gz	OSDRPNHWCAJXNP-BDAKNGLRSA-N	0	0	178.191	0.896	10	30		ACEERN
N#Cc1c(N)cncc1F	306969197	345725195	/nfs/dbraw/zinc/72/51/95/345725195.db2.gz	IHRYTPUKACNZNZ-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
N#CCNCc1cnns1	306970069	345725844	/nfs/dbraw/zinc/72/58/44/345725844.db2.gz	QMIOHVSYUSDDQJ-UHFFFAOYSA-N	0	0	154.198	0.151	10	30		ACEERN
Cc1n[nH]cc1C=Nn1cncn1	306972416	345726855	/nfs/dbraw/zinc/72/68/55/345726855.db2.gz	VWLZRPWTNBRDLJ-XCVCLJGOSA-N	0	0	176.183	0.192	10	30		ACEERN
COC(=O)Cc1cncc(N)c1C#N	306972315	345726946	/nfs/dbraw/zinc/72/69/46/345726946.db2.gz	KSRRAPHUQJAAGK-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C=CCNC(=O)N1CCCO1	306973114	345727371	/nfs/dbraw/zinc/72/73/71/345727371.db2.gz	WSTUAFPLRZOLHJ-UHFFFAOYSA-N	0	0	156.185	0.519	10	30		ACEERN
Cc1c[nH]nc1NC(=O)[C@@H](C)C#N	306975034	345728329	/nfs/dbraw/zinc/72/83/29/345728329.db2.gz	YXAJKKIUULROLW-YFKPBYRVSA-N	0	0	178.195	0.816	10	30		ACEERN
Cc1c[nH]nc1NC(=O)[C@H](C)C#N	306975033	345728371	/nfs/dbraw/zinc/72/83/71/345728371.db2.gz	YXAJKKIUULROLW-RXMQYKEDSA-N	0	0	178.195	0.816	10	30		ACEERN
Cn1[nH]cc/c1=N\N=C1CCC1	306975330	345729125	/nfs/dbraw/zinc/72/91/25/345729125.db2.gz	ZIHPMTMAAIEBKN-DHZHZOJOSA-N	0	0	164.212	0.794	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1nccn1C	306976077	345729432	/nfs/dbraw/zinc/72/94/32/345729432.db2.gz	AOCNLBVHDHCVBG-ZCFIWIBFSA-N	0	0	178.195	0.518	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1nccn1C	306976066	345729588	/nfs/dbraw/zinc/72/95/88/345729588.db2.gz	AOCNLBVHDHCVBG-LURJTMIESA-N	0	0	178.195	0.518	10	30		ACEERN
CC#CC(=O)NCC1(C)CC1	306976989	345730052	/nfs/dbraw/zinc/73/00/52/345730052.db2.gz	CNFFUHQCLVICQM-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
Cn1cc([C@@H](C#N)NC2CC2)nn1	306977266	345730158	/nfs/dbraw/zinc/73/01/58/345730158.db2.gz	ANEONXZREZKLFG-SSDOTTSWSA-N	0	0	177.211	0.132	10	30		ACEERN
CO[C@@]1(C)CC[N@H+](C[C@H]2CO2)C1	306978222	345730437	/nfs/dbraw/zinc/73/04/37/345730437.db2.gz	AWQGLFGTKOUOQN-IUCAKERBSA-N	0	0	171.240	0.496	10	30		ACEERN
C#CCNC(=O)[C@H]1[C@H](C)C1(F)F	306978347	345730459	/nfs/dbraw/zinc/73/04/59/345730459.db2.gz	BAOUWPLFORBRRQ-NTSWFWBYSA-N	0	0	173.162	0.637	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@@H](C)C1(F)F	306978357	345730475	/nfs/dbraw/zinc/73/04/75/345730475.db2.gz	BAOUWPLFORBRRQ-RITPCOANSA-N	0	0	173.162	0.637	10	30		ACEERN
C#CCN[C@@]1(C#N)CC[C@@H](C)NC1	306977510	345730513	/nfs/dbraw/zinc/73/05/13/345730513.db2.gz	ZJMZSVODQKXILG-NXEZZACHSA-N	0	0	177.251	0.243	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@H](C)NC1	306977511	345730558	/nfs/dbraw/zinc/73/05/58/345730558.db2.gz	ZJMZSVODQKXILG-UWVGGRQHSA-N	0	0	177.251	0.243	10	30		ACEERN
CO[C@]1(C)CC[N@H+](C[C@H]2CO2)C1	306978216	345730607	/nfs/dbraw/zinc/73/06/07/345730607.db2.gz	AWQGLFGTKOUOQN-DTWKUNHWSA-N	0	0	171.240	0.496	10	30		ACEERN
C#CCNC(=O)[C@@H]1[C@H](C)C1(F)F	306978361	345730650	/nfs/dbraw/zinc/73/06/50/345730650.db2.gz	BAOUWPLFORBRRQ-WDSKDSINSA-N	0	0	173.162	0.637	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@@H](C)NC1	306977513	345730654	/nfs/dbraw/zinc/73/06/54/345730654.db2.gz	ZJMZSVODQKXILG-ZJUUUORDSA-N	0	0	177.251	0.243	10	30		ACEERN
N#CCC(=O)N[C@@H]1[C@H]2CCC[C@H]21	306978367	345730764	/nfs/dbraw/zinc/73/07/64/345730764.db2.gz	BALCWOZZXYKKTJ-QMSLJYSESA-N	0	0	164.208	0.815	10	30		ACEERN
C#CCNC(=O)[C@H]1[C@@H](C)C1(F)F	306978352	345730777	/nfs/dbraw/zinc/73/07/77/345730777.db2.gz	BAOUWPLFORBRRQ-PHDIDXHHSA-N	0	0	173.162	0.637	10	30		ACEERN
Cn1ccnc1[C@H]1CC(=O)C=CO1	306978757	345731037	/nfs/dbraw/zinc/73/10/37/345731037.db2.gz	DEVGLUMBDHANKN-MRVPVSSYSA-N	0	0	178.191	0.964	10	30		ACEERN
Cn1ccnc1[C@@H]1CC(=O)C=CO1	306978760	345731102	/nfs/dbraw/zinc/73/11/02/345731102.db2.gz	DEVGLUMBDHANKN-QMMMGPOBSA-N	0	0	178.191	0.964	10	30		ACEERN
C#CCN1CCCn2cnnc2C1	306979196	345731278	/nfs/dbraw/zinc/73/12/78/345731278.db2.gz	BPNXAAVQWFYSEO-UHFFFAOYSA-N	0	0	176.223	0.117	10	30		ACEERN
CC(C)(C=O)N1CCC(=O)CC1	306978500	345731401	/nfs/dbraw/zinc/73/14/01/345731401.db2.gz	CGMBWHHSVPJMMN-UHFFFAOYSA-N	0	0	169.224	0.629	10	30		ACEERN
C[C@@H](CC#N)NC1CN(C)C1	306980069	345731789	/nfs/dbraw/zinc/73/17/89/345731789.db2.gz	FESDXYGQDZLFPX-ZETCQYMHSA-N	0	0	153.229	0.192	10	30		ACEERN
C[C@H](CC#N)NC1CN(C)C1	306980067	345731915	/nfs/dbraw/zinc/73/19/15/345731915.db2.gz	FESDXYGQDZLFPX-SSDOTTSWSA-N	0	0	153.229	0.192	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@H]1CC	306982324	345733030	/nfs/dbraw/zinc/73/30/30/345733030.db2.gz	JGDSZJSQGQRHAF-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H]1CC	306982323	345733102	/nfs/dbraw/zinc/73/31/02/345733102.db2.gz	JGDSZJSQGQRHAF-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H]1CC	306982325	345733141	/nfs/dbraw/zinc/73/31/41/345733141.db2.gz	JGDSZJSQGQRHAF-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCNC(=O)Nc1nncs1	306983040	345733745	/nfs/dbraw/zinc/73/37/45/345733745.db2.gz	KBZZQJHUFQUKAR-UHFFFAOYSA-N	0	0	182.208	0.293	10	30		ACEERN
O=CCN1CCOCC12CCCC2	306984372	345734089	/nfs/dbraw/zinc/73/40/89/345734089.db2.gz	VCTLJRRCOYTLDU-UHFFFAOYSA-N	0	0	183.251	0.830	10	30		ACEERN
CN(O)C(=O)c1ccc(Cl)nn1	306984196	345734160	/nfs/dbraw/zinc/73/41/60/345734160.db2.gz	UWXGLQYQOPYFJX-UHFFFAOYSA-N	0	0	187.586	0.591	10	30		ACEERN
COC(=O)c1ccnc(F)c1C#N	306985048	345734598	/nfs/dbraw/zinc/73/45/98/345734598.db2.gz	VXSKUIMFDDBLQI-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
C=C(C)CC(=O)N[C@@H](C)C#N	306986205	345735280	/nfs/dbraw/zinc/73/52/80/345735280.db2.gz	OOWUMXSOKQTTRV-ZETCQYMHSA-N	0	0	152.197	0.981	10	30		ACEERN
C=C(C)CC(=O)N[C@H](C)C#N	306986204	345735397	/nfs/dbraw/zinc/73/53/97/345735397.db2.gz	OOWUMXSOKQTTRV-SSDOTTSWSA-N	0	0	152.197	0.981	10	30		ACEERN
CC1(C)C[C@@](N)(C#N)CO1	306987753	345736448	/nfs/dbraw/zinc/73/64/48/345736448.db2.gz	QMFHSXWDPKVUEU-SSDOTTSWSA-N	0	0	140.186	0.406	10	30		ACEERN
COC(=O)Cc1cc(N)c(C#N)cn1	306988068	345736454	/nfs/dbraw/zinc/73/64/54/345736454.db2.gz	ZVXHRPNHSQVYCO-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CC1(C)C[C@](N)(C#N)CO1	306987754	345736489	/nfs/dbraw/zinc/73/64/89/345736489.db2.gz	QMFHSXWDPKVUEU-ZETCQYMHSA-N	0	0	140.186	0.406	10	30		ACEERN
CC(C)(N/C(N)=N/O)C(F)(F)F	306988150	345736504	/nfs/dbraw/zinc/73/65/04/345736504.db2.gz	ASOVXWQMMLSHRC-UHFFFAOYSA-N	0	0	185.149	0.621	10	30		ACEERN
CC#CCNC(=O)[C@@H](S)CC	306989197	345736989	/nfs/dbraw/zinc/73/69/89/345736989.db2.gz	HHJGORQVBQLJEJ-ZETCQYMHSA-N	0	0	171.265	0.834	10	30		ACEERN
CC#CCNC(=O)[C@H](S)CC	306989195	345737115	/nfs/dbraw/zinc/73/71/15/345737115.db2.gz	HHJGORQVBQLJEJ-SSDOTTSWSA-N	0	0	171.265	0.834	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)NCC#N	306990587	345737732	/nfs/dbraw/zinc/73/77/32/345737732.db2.gz	JFLAIBSOPJYKJQ-RNFRBKRXSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@@]1(C(=O)C(C#N)C#N)C[C@@H]1F	306990997	345738239	/nfs/dbraw/zinc/73/82/39/345738239.db2.gz	UQUMRDPAZXBJRJ-POYBYMJQSA-N	0	0	166.155	0.967	10	30		ACEERN
C[C@]1(C(=O)C(C#N)C#N)C[C@@H]1F	306991001	345738302	/nfs/dbraw/zinc/73/83/02/345738302.db2.gz	UQUMRDPAZXBJRJ-XPUUQOCRSA-N	0	0	166.155	0.967	10	30		ACEERN
C[C@@]1(C(=O)C(C#N)C#N)C[C@H]1F	306990996	345738321	/nfs/dbraw/zinc/73/83/21/345738321.db2.gz	UQUMRDPAZXBJRJ-HTRCEHHLSA-N	0	0	166.155	0.967	10	30		ACEERN
CN1C[C@@H](NC2=CC(=O)CC2)CC1=O	306991322	345738350	/nfs/dbraw/zinc/73/83/50/345738350.db2.gz	UZZDPWUATXOMBE-QMMMGPOBSA-N	0	0	194.234	0.054	10	30		ACEERN
CN1C[C@H](NC2=CC(=O)CC2)CC1=O	306991321	345738367	/nfs/dbraw/zinc/73/83/67/345738367.db2.gz	UZZDPWUATXOMBE-MRVPVSSYSA-N	0	0	194.234	0.054	10	30		ACEERN
CNC(=O)N1CC[C@@H](CC#N)C1	306991055	345738450	/nfs/dbraw/zinc/73/84/50/345738450.db2.gz	USTYCTHQIWCKHX-SSDOTTSWSA-N	0	0	167.212	0.561	10	30		ACEERN
CNC(=O)N1CC[C@H](CC#N)C1	306991056	345738474	/nfs/dbraw/zinc/73/84/74/345738474.db2.gz	USTYCTHQIWCKHX-ZETCQYMHSA-N	0	0	167.212	0.561	10	30		ACEERN
CC(C)(C#N)NC(=O)[C@@H]1[C@H]2COC[C@H]21	306992287	345738903	/nfs/dbraw/zinc/73/89/03/345738903.db2.gz	LECHMWHJGVNVMB-JIGDXULJSA-N	0	0	194.234	0.297	10	30		ACEERN
N#CCNc1ccc(C#N)cn1	306991631	345739037	/nfs/dbraw/zinc/73/90/37/345739037.db2.gz	VMLWKXPEHZPLHS-UHFFFAOYSA-N	0	0	158.164	0.889	10	30		ACEERN
C#Cc1[nH]c(=O)ncc1C	306992901	345739412	/nfs/dbraw/zinc/73/94/12/345739412.db2.gz	XTLPYRRBFAMTEG-UHFFFAOYSA-N	0	0	134.138	0.472	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@@H](C)O[C@H]1C	306993217	345739340	/nfs/dbraw/zinc/73/93/40/345739340.db2.gz	YPKMURUZALSION-UTLUCORTSA-N	0	0	178.235	0.669	10	30		ACEERN
CCN[C@]1(C#N)CC[C@H](C)NC1	306992838	345739350	/nfs/dbraw/zinc/73/93/50/345739350.db2.gz	XNJFNOROOUUCAG-IUCAKERBSA-N	0	0	167.256	0.630	10	30		ACEERN
CCN[C@]1(C#N)CC[C@@H](C)NC1	306992836	345739388	/nfs/dbraw/zinc/73/93/88/345739388.db2.gz	XNJFNOROOUUCAG-BDAKNGLRSA-N	0	0	167.256	0.630	10	30		ACEERN
CCN[C@@]1(C#N)CC[C@H](C)NC1	306992837	345739403	/nfs/dbraw/zinc/73/94/03/345739403.db2.gz	XNJFNOROOUUCAG-DTWKUNHWSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@@H](C)O[C@@H]1C	306993215	345739449	/nfs/dbraw/zinc/73/94/49/345739449.db2.gz	YPKMURUZALSION-BBBLOLIVSA-N	0	0	178.235	0.669	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@H](C)O[C@@H]1C	306993214	345739457	/nfs/dbraw/zinc/73/94/57/345739457.db2.gz	YPKMURUZALSION-AEJSXWLSSA-N	0	0	178.235	0.669	10	30		ACEERN
CCN[C@@]1(C#N)CC[C@@H](C)NC1	306992839	345739461	/nfs/dbraw/zinc/73/94/61/345739461.db2.gz	XNJFNOROOUUCAG-RKDXNWHRSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CCN[C@]1(C#N)C[C@H](C)O[C@H]1C	306993216	345739640	/nfs/dbraw/zinc/73/96/40/345739640.db2.gz	YPKMURUZALSION-GUBZILKMSA-N	0	0	178.235	0.669	10	30		ACEERN
CC(C)O[C@@H](C#N)c1cnn(C)n1	306996145	345740850	/nfs/dbraw/zinc/74/08/50/345740850.db2.gz	RUKLKGAIOMEACC-QMMMGPOBSA-N	0	0	180.211	0.805	10	30		ACEERN
C#C[C@](C)(CC)NCC#N	306996373	345740998	/nfs/dbraw/zinc/74/09/98/345740998.db2.gz	SMIXOQPIPZORFX-MRVPVSSYSA-N	0	0	136.198	0.901	10	30		ACEERN
C#C[C@@](C)(CC)NCC#N	306996374	345741111	/nfs/dbraw/zinc/74/11/11/345741111.db2.gz	SMIXOQPIPZORFX-QMMMGPOBSA-N	0	0	136.198	0.901	10	30		ACEERN
CC(C)O[C@H](C#N)c1cnn(C)n1	306996144	345741114	/nfs/dbraw/zinc/74/11/14/345741114.db2.gz	RUKLKGAIOMEACC-MRVPVSSYSA-N	0	0	180.211	0.805	10	30		ACEERN
C#CC(=O)NC(CC)CC	306995990	345741176	/nfs/dbraw/zinc/74/11/76/345741176.db2.gz	RIWXPFOZUYGMBA-UHFFFAOYSA-N	0	0	139.198	0.924	10	30		ACEERN
N#CCOC(=O)c1ncccc1O	306997576	345741560	/nfs/dbraw/zinc/74/15/60/345741560.db2.gz	WSIKGCXUJSPONU-UHFFFAOYSA-N	0	0	178.147	0.468	10	30		ACEERN
N#CCCNc1ncns1	306997599	345741692	/nfs/dbraw/zinc/74/16/92/345741692.db2.gz	WUSATXCOOWQSHP-UHFFFAOYSA-N	0	0	154.198	0.864	10	30		ACEERN
CN(C)/C=C1/COC(C)(C)C1=O	306998035	345742159	/nfs/dbraw/zinc/74/21/59/345742159.db2.gz	AQRJAIRGGPHYIQ-ALCCZGGFSA-N	0	0	169.224	0.810	10	30		ACEERN
C#CC[C@@]1(C#N)CCCN1	306998202	345742190	/nfs/dbraw/zinc/74/21/90/345742190.db2.gz	XWXYLKAUNXZISK-QMMMGPOBSA-N	0	0	134.182	0.655	10	30		ACEERN
C#CC[C@]1(C#N)CCCN1	306998201	345742251	/nfs/dbraw/zinc/74/22/51/345742251.db2.gz	XWXYLKAUNXZISK-MRVPVSSYSA-N	0	0	134.182	0.655	10	30		ACEERN
C[C@H]1CC(=O)NN1C[C@@H](C)C#N	306999157	345742476	/nfs/dbraw/zinc/74/24/76/345742476.db2.gz	ZGVOWUFUHUKQBO-BQBZGAKWSA-N	0	0	167.212	0.271	10	30		ACEERN
C[C@H](C#N)CN1NC(=O)C[C@@H]1C	306999160	345742652	/nfs/dbraw/zinc/74/26/52/345742652.db2.gz	ZGVOWUFUHUKQBO-RQJHMYQMSA-N	0	0	167.212	0.271	10	30		ACEERN
C[C@H](C#N)CN1NC(=O)C[C@H]1C	306999159	345742735	/nfs/dbraw/zinc/74/27/35/345742735.db2.gz	ZGVOWUFUHUKQBO-RNFRBKRXSA-N	0	0	167.212	0.271	10	30		ACEERN
C[C@@H](C#N)CN1NC(=O)C[C@H]1C	306999158	345742752	/nfs/dbraw/zinc/74/27/52/345742752.db2.gz	ZGVOWUFUHUKQBO-NKWVEPMBSA-N	0	0	167.212	0.271	10	30		ACEERN
C/C(=N/n1cncn1)c1ncc[nH]1	307002843	345745074	/nfs/dbraw/zinc/74/50/74/345745074.db2.gz	CNSBZSZCNHIGQL-SDQBBNPISA-N	0	0	176.183	0.274	10	30		ACEERN
C[C@@H]1C(=O)N(CC=O)[C@@H](C)[C@@H]1C	307003182	345745313	/nfs/dbraw/zinc/74/53/13/345745313.db2.gz	DDFKXDDRTLWYGV-CSMHCCOUSA-N	0	0	169.224	0.688	10	30		ACEERN
CC#CC(=O)N[C@@H]1[C@H]2CCC[C@H]21	307003597	345745839	/nfs/dbraw/zinc/74/58/39/345745839.db2.gz	CCQSDZKXRFUSNL-MBTKJCJQSA-N	0	0	163.220	0.924	10	30		ACEERN
COC(=O)Cc1cc(F)cnc1C#N	307004332	345746177	/nfs/dbraw/zinc/74/61/77/345746177.db2.gz	JNYXYGKSCKTFAN-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1ccnc(C#N)n1	307004627	345746180	/nfs/dbraw/zinc/74/61/80/345746180.db2.gz	DSGVATTTXHVJAF-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1ccnc(C#N)n1	307004614	345746222	/nfs/dbraw/zinc/74/62/22/345746222.db2.gz	DSGVATTTXHVJAF-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@@H](C)Nc1ccnc(C#N)n1	307004629	345746399	/nfs/dbraw/zinc/74/63/99/345746399.db2.gz	DSGVATTTXHVJAF-RQJHMYQMSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1ncncc1C#N	307005267	345746598	/nfs/dbraw/zinc/74/65/98/345746598.db2.gz	FCMWMEFWEGCOPQ-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1ncncc1C#N	307005262	345746654	/nfs/dbraw/zinc/74/66/54/345746654.db2.gz	FCMWMEFWEGCOPQ-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](O)[C@@H](C)Nc1ncncc1C#N	307005270	345746913	/nfs/dbraw/zinc/74/69/13/345746913.db2.gz	FCMWMEFWEGCOPQ-RQJHMYQMSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](Nc1ncncc1C#N)[C@@H](C)O	307005264	345746986	/nfs/dbraw/zinc/74/69/86/345746986.db2.gz	FCMWMEFWEGCOPQ-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
C#CC(=O)N1CCC(OC)CC1	307006010	345747330	/nfs/dbraw/zinc/74/73/30/345747330.db2.gz	FQJKUILBTHTVAA-UHFFFAOYSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CCCNC(=O)C1(C)COC1	307008697	345748991	/nfs/dbraw/zinc/74/89/91/345748991.db2.gz	HKDBRDYEIKYNIF-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C=C[C@H](O)c1cnn(C)c1N	307008773	345749008	/nfs/dbraw/zinc/74/90/08/345749008.db2.gz	MRKGJURDYRNYQO-LURJTMIESA-N	0	0	153.185	0.222	10	30		ACEERN
C=C[C@@H](O)c1cnn(C)c1N	307008775	345749206	/nfs/dbraw/zinc/74/92/06/345749206.db2.gz	MRKGJURDYRNYQO-ZCFIWIBFSA-N	0	0	153.185	0.222	10	30		ACEERN
N#C[C@@]1(Cc2cnsn2)CCCN1	307009223	345749661	/nfs/dbraw/zinc/74/96/61/345749661.db2.gz	IGWNPLJYCRWHDI-QMMMGPOBSA-N	0	0	194.263	0.726	10	30		ACEERN
N#C[C@]1(Cc2cnsn2)CCCN1	307009221	345749713	/nfs/dbraw/zinc/74/97/13/345749713.db2.gz	IGWNPLJYCRWHDI-MRVPVSSYSA-N	0	0	194.263	0.726	10	30		ACEERN
C#C[C@@H](NN)c1coc(C)n1	307010085	345749974	/nfs/dbraw/zinc/74/99/74/345749974.db2.gz	JCRCFXTUXAJDIH-ZCFIWIBFSA-N	0	0	151.169	0.121	10	30		ACEERN
C#C[C@H](NN)c1coc(C)n1	307010084	345750251	/nfs/dbraw/zinc/75/02/51/345750251.db2.gz	JCRCFXTUXAJDIH-LURJTMIESA-N	0	0	151.169	0.121	10	30		ACEERN
C#C[C@@H](NN)c1cnc(C)cc1C	307010619	345750495	/nfs/dbraw/zinc/75/04/95/345750495.db2.gz	JWYCLDCRSVHELL-SNVBAGLBSA-N	0	0	175.235	0.836	10	30		ACEERN
C#C[C@H](NN)c1cnc(C)cc1C	307010617	345750514	/nfs/dbraw/zinc/75/05/14/345750514.db2.gz	JWYCLDCRSVHELL-JTQLQIEISA-N	0	0	175.235	0.836	10	30		ACEERN
C#CCN[C@@H](C)c1nnc(C)[nH]1	307011035	345750569	/nfs/dbraw/zinc/75/05/69/345750569.db2.gz	JNQRJGWSQLNSIW-LURJTMIESA-N	0	0	164.212	0.397	10	30		ACEERN
N#CCC(=O)N1CC(C2CC2)C1	307010497	345750599	/nfs/dbraw/zinc/75/05/99/345750599.db2.gz	IVPATIWGJAMGRW-UHFFFAOYSA-N	0	0	164.208	0.768	10	30		ACEERN
C#CCC[C@H](O)c1cn(C)nn1	307011044	345750980	/nfs/dbraw/zinc/75/09/80/345750980.db2.gz	JPLDMKDMHALDGC-QMMMGPOBSA-N	0	0	165.196	0.262	10	30		ACEERN
C#CCC[C@@H](O)c1cn(C)nn1	307011043	345751039	/nfs/dbraw/zinc/75/10/39/345751039.db2.gz	JPLDMKDMHALDGC-MRVPVSSYSA-N	0	0	165.196	0.262	10	30		ACEERN
C=C[C@@H](C)ONC(N)=O	307011237	345751043	/nfs/dbraw/zinc/75/10/43/345751043.db2.gz	KSLOPCLRPCUSON-SCSAIBSYSA-N	0	0	130.147	0.161	10	30		ACEERN
N#Cc1ccc(C(N)=O)c(F)c1F	307011657	345751076	/nfs/dbraw/zinc/75/10/76/345751076.db2.gz	PBYVZPMULOXDKL-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C=C[C@H](C)ONC(N)=O	307011235	345751312	/nfs/dbraw/zinc/75/13/12/345751312.db2.gz	KSLOPCLRPCUSON-BYPYZUCNSA-N	0	0	130.147	0.161	10	30		ACEERN
C#CCN[C@H](C)c1nnc(C)[nH]1	307011036	345751384	/nfs/dbraw/zinc/75/13/84/345751384.db2.gz	JNQRJGWSQLNSIW-ZCFIWIBFSA-N	0	0	164.212	0.397	10	30		ACEERN
N#Cc1cc(C(N)=O)cc(F)c1F	307012433	345751655	/nfs/dbraw/zinc/75/16/55/345751655.db2.gz	PVOUZXFTXSRJGO-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#CCON=c1ccc(N)c(C)[nH]1	307013051	345752282	/nfs/dbraw/zinc/75/22/82/345752282.db2.gz	LMBVPGNOGQOJLK-UHFFFAOYSA-N	0	0	177.207	0.949	10	30		ACEERN
N#C[C@]1(N)CCO[C@H](C(F)(F)F)C1	307013801	345752514	/nfs/dbraw/zinc/75/25/14/345752514.db2.gz	RYNJUZNMOBWMFH-WDSKDSINSA-N	0	0	194.156	0.949	10	30		ACEERN
N#C[C@@]1(N)CCO[C@@H](C(F)(F)F)C1	307013799	345752652	/nfs/dbraw/zinc/75/26/52/345752652.db2.gz	RYNJUZNMOBWMFH-PHDIDXHHSA-N	0	0	194.156	0.949	10	30		ACEERN
N#C[C@@]1(N)CCO[C@H](C(F)(F)F)C1	307013797	345752851	/nfs/dbraw/zinc/75/28/51/345752851.db2.gz	RYNJUZNMOBWMFH-NTSWFWBYSA-N	0	0	194.156	0.949	10	30		ACEERN
N#C[C@]1(N)CCO[C@@H](C(F)(F)F)C1	307013800	345752860	/nfs/dbraw/zinc/75/28/60/345752860.db2.gz	RYNJUZNMOBWMFH-RITPCOANSA-N	0	0	194.156	0.949	10	30		ACEERN
N#CCc1cc(F)ncn1	307015039	345753641	/nfs/dbraw/zinc/75/36/41/345753641.db2.gz	TVKUPLNHUHIFBT-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
C/C=C(/C)C(=O)NCC#N	307015556	345753770	/nfs/dbraw/zinc/75/37/70/345753770.db2.gz	NWFPBEGCUAYHDY-UTCJRWHESA-N	0	0	138.170	0.592	10	30		ACEERN
COC(=O)c1c(N)cc(C#N)cc1N	307014857	345753994	/nfs/dbraw/zinc/75/39/94/345753994.db2.gz	STAIJMQMUXKMAC-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
COC(=O)Cc1ccnc(F)c1C#N	307015671	345754365	/nfs/dbraw/zinc/75/43/65/345754365.db2.gz	QJSYJDZFAVRGET-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#Cc1cc(N2CCSC2)ncn1	307016705	345755007	/nfs/dbraw/zinc/75/50/07/345755007.db2.gz	PHUVOTRKWZMEKA-UHFFFAOYSA-N	0	0	192.247	0.859	10	30		ACEERN
CC#CCNCc1nnc(C)s1	307017564	345755528	/nfs/dbraw/zinc/75/55/28/345755528.db2.gz	PZROWIPSGORVIV-UHFFFAOYSA-N	0	0	181.264	0.959	10	30		ACEERN
C#CC(=O)NCC(F)F	307017691	345755849	/nfs/dbraw/zinc/75/58/49/345755849.db2.gz	QBWUZLVYKNWQQU-UHFFFAOYSA-N	0	0	133.097	0.001	10	30		ACEERN
C#CC(=O)Cn1ccnc1C	307018144	345756317	/nfs/dbraw/zinc/75/63/17/345756317.db2.gz	WTRLFPKBISMJTK-UHFFFAOYSA-N	0	0	148.165	0.394	10	30		ACEERN
COS(=O)(=O)c1cccc(C#N)c1	307018458	345756285	/nfs/dbraw/zinc/75/62/85/345756285.db2.gz	QXUKDPMCPIBRGJ-UHFFFAOYSA-N	0	0	197.215	0.893	10	30		ACEERN
Cc1nnc(CN[C@H](C)C#N)s1	307018414	345756429	/nfs/dbraw/zinc/75/64/29/345756429.db2.gz	QVUKLNIXQJGYND-RXMQYKEDSA-N	0	0	182.252	0.848	10	30		ACEERN
Cc1nnc(CN[C@@H](C)C#N)s1	307018417	345756456	/nfs/dbraw/zinc/75/64/56/345756456.db2.gz	QVUKLNIXQJGYND-YFKPBYRVSA-N	0	0	182.252	0.848	10	30		ACEERN
COC[C@@](C)(O)C1(C#N)CC1	307019251	345756848	/nfs/dbraw/zinc/75/68/48/345756848.db2.gz	RWPUZXWKTRHDQW-SSDOTTSWSA-N	0	0	155.197	0.688	10	30		ACEERN
COC[C@](C)(O)C1(C#N)CC1	307019252	345757071	/nfs/dbraw/zinc/75/70/71/345757071.db2.gz	RWPUZXWKTRHDQW-ZETCQYMHSA-N	0	0	155.197	0.688	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@H]1CCOC1	307019762	345757328	/nfs/dbraw/zinc/75/73/28/345757328.db2.gz	SJKLBNACEIBKKA-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@@H]1CCOC1	307019763	345757416	/nfs/dbraw/zinc/75/74/16/345757416.db2.gz	SJKLBNACEIBKKA-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@H](CC)[C@H]1CCOC1	307019761	345757646	/nfs/dbraw/zinc/75/76/46/345757646.db2.gz	SJKLBNACEIBKKA-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@@H](CC)[C@@H]1CCOC1	307019760	345757662	/nfs/dbraw/zinc/75/76/62/345757662.db2.gz	SJKLBNACEIBKKA-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C=CCN1CCN(C2COC2)CC1	307020552	345758150	/nfs/dbraw/zinc/75/81/50/345758150.db2.gz	TXORBCVFFYYWOD-UHFFFAOYSA-N	0	0	182.267	0.189	10	30		ACEERN
O=C(CCn1cc(Cl)cn1)NO	307020957	345758736	/nfs/dbraw/zinc/75/87/36/345758736.db2.gz	UAFKTWQLMJAXSM-UHFFFAOYSA-N	0	0	189.602	0.432	10	30		ACEERN
C#CCON1C(=O)[C@H]2[C@@H](C1=O)C2(C)C	307022415	345758936	/nfs/dbraw/zinc/75/89/36/345758936.db2.gz	CEAMYMPEQULYGX-KNVOCYPGSA-N	0	0	193.202	0.192	10	30		ACEERN
O=C[C@@H]1CC[C@@H]([C@H]2CCCO2)O1	307021952	345759016	/nfs/dbraw/zinc/75/90/16/345759016.db2.gz	BRJLKEZYAYTQNX-YIZRAAEISA-N	0	0	170.208	0.912	10	30		ACEERN
O=C(C1=COCC1)[C@H]1COCCO1	307022523	345759142	/nfs/dbraw/zinc/75/91/42/345759142.db2.gz	DCBKUPHTWPNYJJ-MRVPVSSYSA-N	0	0	184.191	0.275	10	30		ACEERN
O=C[C@@H]1CC[C@H]([C@H]2CCCO2)O1	307021948	345759149	/nfs/dbraw/zinc/75/91/49/345759149.db2.gz	BRJLKEZYAYTQNX-DJLDLDEBSA-N	0	0	170.208	0.912	10	30		ACEERN
O=C[C@@H]1CC[C@H]([C@@H]2CCCO2)O1	307021949	345759268	/nfs/dbraw/zinc/75/92/68/345759268.db2.gz	BRJLKEZYAYTQNX-XHNCKOQMSA-N	0	0	170.208	0.912	10	30		ACEERN
O=C[C@@H]1CC[C@@H]([C@@H]2CCCO2)O1	307021946	345759329	/nfs/dbraw/zinc/75/93/29/345759329.db2.gz	BRJLKEZYAYTQNX-CIUDSAMLSA-N	0	0	170.208	0.912	10	30		ACEERN
O=C(C1=COCC1)[C@@H]1COCCO1	307022843	345759645	/nfs/dbraw/zinc/75/96/45/345759645.db2.gz	DCBKUPHTWPNYJJ-QMMMGPOBSA-N	0	0	184.191	0.275	10	30		ACEERN
Cc1ncc(CC=O)n1C	307022901	345759775	/nfs/dbraw/zinc/75/97/75/345759775.db2.gz	DLFOVRVZDCBMKC-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
C#CCN[C@@H](C)c1ccon1	307024301	345761013	/nfs/dbraw/zinc/76/10/13/345761013.db2.gz	WBGZOMUQYPTPNM-ZETCQYMHSA-N	0	0	150.181	0.958	10	30		ACEERN
C#CCN[C@H](C)c1ccon1	307024299	345761112	/nfs/dbraw/zinc/76/11/12/345761112.db2.gz	WBGZOMUQYPTPNM-SSDOTTSWSA-N	0	0	150.181	0.958	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1=COCC1	307024470	345761208	/nfs/dbraw/zinc/76/12/08/345761208.db2.gz	WFMRMKZCMNHNSZ-SSDOTTSWSA-N	0	0	166.176	0.856	10	30		ACEERN
C#C[C@H](C)OC(=O)C1=COCC1	307024471	345761245	/nfs/dbraw/zinc/76/12/45/345761245.db2.gz	WFMRMKZCMNHNSZ-ZETCQYMHSA-N	0	0	166.176	0.856	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H]1CCC[C@H]1O	307025804	345762402	/nfs/dbraw/zinc/76/24/02/345762402.db2.gz	XORPTCFHOGGFJQ-OPRDCNLKSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](C#N)N(C)C[C@@H]1CCC[C@H]1O	307025803	345762561	/nfs/dbraw/zinc/76/25/61/345762561.db2.gz	XORPTCFHOGGFJQ-KXUCPTDWSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H]1CCC[C@@H]1O	307025802	345762588	/nfs/dbraw/zinc/76/25/88/345762588.db2.gz	XORPTCFHOGGFJQ-BBBLOLIVSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](C#N)N(C)C[C@@H]1CCC[C@@H]1O	307025805	345762612	/nfs/dbraw/zinc/76/26/12/345762612.db2.gz	XORPTCFHOGGFJQ-UTLUCORTSA-N	0	0	182.267	0.991	10	30		ACEERN
CN/C(=[NH+]\C)S[C@@H](C)C(=O)[O-]	307026218	345762774	/nfs/dbraw/zinc/76/27/74/345762774.db2.gz	JFOCPPMTNILSRJ-BYPYZUCNSA-N	0	0	176.241	0.398	10	30		ACEERN
CN/C(=[NH+]\C)S[C@H](C)C(=O)[O-]	307026219	345763039	/nfs/dbraw/zinc/76/30/39/345763039.db2.gz	JFOCPPMTNILSRJ-SCSAIBSYSA-N	0	0	176.241	0.398	10	30		ACEERN
C#CCNc1ccnc(C#N)n1	307026290	345763313	/nfs/dbraw/zinc/76/33/13/345763313.db2.gz	YBOGRTDQYNKEFB-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
CC#CC[C@H](O)CN1CCOCC1	307027328	345763565	/nfs/dbraw/zinc/76/35/65/345763565.db2.gz	ZXTFQIDJJXSLHX-JTQLQIEISA-N	0	0	183.251	0.093	10	30		ACEERN
CC#CC[C@@H](O)CN1CCOCC1	307027329	345763576	/nfs/dbraw/zinc/76/35/76/345763576.db2.gz	ZXTFQIDJJXSLHX-SNVBAGLBSA-N	0	0	183.251	0.093	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cn[nH]c1	307027195	345763686	/nfs/dbraw/zinc/76/36/86/345763686.db2.gz	ZMKLOFQDBXTVDI-ZCFIWIBFSA-N	0	0	164.164	0.588	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cn[nH]c1	307027194	345763711	/nfs/dbraw/zinc/76/37/11/345763711.db2.gz	ZMKLOFQDBXTVDI-LURJTMIESA-N	0	0	164.164	0.588	10	30		ACEERN
C[C@H](NC(=O)CS)C(F)F	307027290	345763736	/nfs/dbraw/zinc/76/37/36/345763736.db2.gz	ZSHNWDBQAGJLEE-VKHMYHEASA-N	0	0	169.196	0.686	10	30		ACEERN
C[C@@H](NC(=O)CS)C(F)F	307027289	345763874	/nfs/dbraw/zinc/76/38/74/345763874.db2.gz	ZSHNWDBQAGJLEE-GSVOUGTGSA-N	0	0	169.196	0.686	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cn[nH]c1	307029293	345764873	/nfs/dbraw/zinc/76/48/73/345764873.db2.gz	JBADDYDRNXFDPW-SECBINFHSA-N	0	0	164.208	0.922	10	30		ACEERN
C#C[C@@H](C)n1cnc(N)n1	307028891	345764881	/nfs/dbraw/zinc/76/48/81/345764881.db2.gz	LROMPQXAPIDYJF-RXMQYKEDSA-N	0	0	136.158	0.055	10	30		ACEERN
C#C[C@H](C)n1cnc(N)n1	307028892	345764899	/nfs/dbraw/zinc/76/48/99/345764899.db2.gz	LROMPQXAPIDYJF-YFKPBYRVSA-N	0	0	136.158	0.055	10	30		ACEERN
CC[C@](C)(O)C#Cc1cn[nH]c1	307029294	345764904	/nfs/dbraw/zinc/76/49/04/345764904.db2.gz	JBADDYDRNXFDPW-VIFPVBQESA-N	0	0	164.208	0.922	10	30		ACEERN
CCOC(=O)c1cc(C#N)c(N)cn1	307029479	345764947	/nfs/dbraw/zinc/76/49/47/345764947.db2.gz	OIUWEBMJIRXYNP-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C=C(C)CNC(=O)[C@@H]1[C@H]2COC[C@H]21	307029887	345765513	/nfs/dbraw/zinc/76/55/13/345765513.db2.gz	CZLYXBWSKKSWKX-BRPSZJMVSA-N	0	0	181.235	0.571	10	30		ACEERN
COc1nccc([C@H](O)C=O)c1F	307030224	345765536	/nfs/dbraw/zinc/76/55/36/345765536.db2.gz	NNTINOSCSMMODQ-ZCFIWIBFSA-N	0	0	185.154	0.462	10	30		ACEERN
COc1nccc([C@@H](O)C=O)c1F	307030223	345765642	/nfs/dbraw/zinc/76/56/42/345765642.db2.gz	NNTINOSCSMMODQ-LURJTMIESA-N	0	0	185.154	0.462	10	30		ACEERN
COC(=O)Cc1cc(N)nc(C#N)c1	307030577	345766282	/nfs/dbraw/zinc/76/62/82/345766282.db2.gz	NTOKKWQUUZREIX-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C/C=C/CNC(=O)CS	307030368	345766410	/nfs/dbraw/zinc/76/64/10/345766410.db2.gz	JOXAWYNWKHSKFF-NSCUHMNNSA-N	0	0	145.227	0.609	10	30		ACEERN
N#CCC(=O)[C@@H]1[C@H]2COC[C@H]21	307035570	345768780	/nfs/dbraw/zinc/76/87/80/345768780.db2.gz	NOPFAGUMTBOYTE-BDINMYNLSA-N	0	0	151.165	0.362	10	30		ACEERN
CC1(O)CN(C(C)(C)C=O)C1	307035243	345769006	/nfs/dbraw/zinc/76/90/06/345769006.db2.gz	WOSBDVAOTNSYRY-UHFFFAOYSA-N	0	0	157.213	0.031	10	30		ACEERN
C[C@@H]1C[C@]2(CO2)[C@@H](C)O1	307036518	345769276	/nfs/dbraw/zinc/76/92/76/345769276.db2.gz	OHCKQXFPGIJIBQ-QYNIQEEDSA-N	0	0	128.171	0.953	10	30		ACEERN
CC(C)c1ncn(CC=O)n1	307036426	345769384	/nfs/dbraw/zinc/76/93/84/345769384.db2.gz	XFZOBEXXIJLHJB-UHFFFAOYSA-N	0	0	153.185	0.600	10	30		ACEERN
C#CCONc1nc[nH]c(=O)c1OC	307036486	345769452	/nfs/dbraw/zinc/76/94/52/345769452.db2.gz	XKWLMGTUQXVCJH-UHFFFAOYSA-N	0	0	195.178	0.168	10	30		ACEERN
C[C@@H]1C[C@@]2(CO2)[C@@H](C)O1	307036516	345769581	/nfs/dbraw/zinc/76/95/81/345769581.db2.gz	OHCKQXFPGIJIBQ-FSDSQADBSA-N	0	0	128.171	0.953	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@]12CO2	307036514	345769588	/nfs/dbraw/zinc/76/95/88/345769588.db2.gz	OHCKQXFPGIJIBQ-DSYKOEDSSA-N	0	0	128.171	0.953	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@]12CO2	307036520	345769621	/nfs/dbraw/zinc/76/96/21/345769621.db2.gz	OHCKQXFPGIJIBQ-VQVTYTSYSA-N	0	0	128.171	0.953	10	30		ACEERN
Cn1ncc(C2=CC(=O)CC2)n1	307036464	345769627	/nfs/dbraw/zinc/76/96/27/345769627.db2.gz	OFNSKDZWCUFKOQ-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
N#CC1(F)CCN(C(N)=O)CC1	307038201	345770391	/nfs/dbraw/zinc/77/03/91/345770391.db2.gz	FOMKJUBYWPZJBX-UHFFFAOYSA-N	0	0	171.175	0.393	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCC[C@@H]1O	307038433	345771068	/nfs/dbraw/zinc/77/10/68/345771068.db2.gz	PIGIHDFFRWYXLW-CSMHCCOUSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCC[C@H]1O	307038434	345771162	/nfs/dbraw/zinc/77/11/62/345771162.db2.gz	PIGIHDFFRWYXLW-GJMOJQLCSA-N	0	0	182.223	0.176	10	30		ACEERN
CC#CC1(O)CCC(=O)CC1	307039061	345771221	/nfs/dbraw/zinc/77/12/21/345771221.db2.gz	HTWGGTFJYYPLDI-UHFFFAOYSA-N	0	0	152.193	0.884	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCC[C@H]1O	307038432	345771238	/nfs/dbraw/zinc/77/12/38/345771238.db2.gz	PIGIHDFFRWYXLW-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCC[C@@H]1O	307038435	345771243	/nfs/dbraw/zinc/77/12/43/345771243.db2.gz	PIGIHDFFRWYXLW-PRJMDXOYSA-N	0	0	182.223	0.176	10	30		ACEERN
O=C(C1=COCC1)c1cnccn1	307039839	345771669	/nfs/dbraw/zinc/77/16/69/345771669.db2.gz	KTGAQMUKWJODCU-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
C#CCNCc1conc1C	307039329	345771683	/nfs/dbraw/zinc/77/16/83/345771683.db2.gz	QDNZSLFQBFMYGP-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
CCc1cnc(/C(N)=N/O)s1	307039934	345771785	/nfs/dbraw/zinc/77/17/85/345771785.db2.gz	HOKUFGVOVLKBCA-UHFFFAOYSA-N	0	0	171.225	0.800	10	30		ACEERN
COC(=O)c1cc(N)c(C#N)c(N)c1	307039408	345771901	/nfs/dbraw/zinc/77/19/01/345771901.db2.gz	HGNCWPRMHXTUBX-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
CC(C)(O)C(C)(C)NC(=O)CC#N	307040837	345772459	/nfs/dbraw/zinc/77/24/59/345772459.db2.gz	RCLAUOCAKIUUQB-UHFFFAOYSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CCN[C@H](C#N)c1csnn1	307043443	345774176	/nfs/dbraw/zinc/77/41/76/345774176.db2.gz	DJCFIWCRSROEML-ZCFIWIBFSA-N	0	0	178.220	0.326	10	30		ACEERN
COc1ccnc(C(C#N)C#N)n1	307042608	345774219	/nfs/dbraw/zinc/77/42/19/345774219.db2.gz	SCFYQPPQYLNJML-UHFFFAOYSA-N	0	0	174.163	0.616	10	30		ACEERN
CC1(C)CN(CC=O)CCCO1	307044065	345774688	/nfs/dbraw/zinc/77/46/88/345774688.db2.gz	WCMPUNSARPKFPQ-UHFFFAOYSA-N	0	0	171.240	0.686	10	30		ACEERN
Cn1nncc1C1=CCCC1=O	307044386	345774782	/nfs/dbraw/zinc/77/47/82/345774782.db2.gz	XAUHFICTXMBREB-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
Cn1cc(Cl)c(CNCC#N)n1	307045831	345776067	/nfs/dbraw/zinc/77/60/67/345776067.db2.gz	WPABJWYDAGMFON-UHFFFAOYSA-N	0	0	184.630	0.687	10	30		ACEERN
COC1(C)CN([C@@H](C)C#N)C1	307045552	345776248	/nfs/dbraw/zinc/77/62/48/345776248.db2.gz	VZEKQOVUJWTQMC-ZETCQYMHSA-N	0	0	154.213	0.619	10	30		ACEERN
COC1(C)CN([C@H](C)C#N)C1	307045551	345776378	/nfs/dbraw/zinc/77/63/78/345776378.db2.gz	VZEKQOVUJWTQMC-SSDOTTSWSA-N	0	0	154.213	0.619	10	30		ACEERN
C#CCNC(=O)[C@H]1CCC[C@@H](O)C1	307047763	345777412	/nfs/dbraw/zinc/77/74/12/345777412.db2.gz	BJSLVBXWHUURFI-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCNC(=O)c1ccn(C)c1C	307047726	345777417	/nfs/dbraw/zinc/77/74/17/345777417.db2.gz	BFJNOIJAXPWDCX-UHFFFAOYSA-N	0	0	176.219	0.697	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCC[C@H](O)C1	307047762	345777422	/nfs/dbraw/zinc/77/74/22/345777422.db2.gz	BJSLVBXWHUURFI-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCC[C@@H](O)C1	307047765	345777478	/nfs/dbraw/zinc/77/74/78/345777478.db2.gz	BJSLVBXWHUURFI-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCNC(=O)[C@H]1CCC[C@H](O)C1	307047764	345777494	/nfs/dbraw/zinc/77/74/94/345777494.db2.gz	BJSLVBXWHUURFI-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC(=O)C(C)(C)F	307049968	345778571	/nfs/dbraw/zinc/77/85/71/345778571.db2.gz	HEDJSXSCNGEVCX-UHFFFAOYSA-N	0	0	114.119	0.937	10	30		ACEERN
COC(=O)c1nccc(C#N)c1N	307050557	345779379	/nfs/dbraw/zinc/77/93/79/345779379.db2.gz	LUUFQAKGNOATRG-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
O=C(C#CBr)NCCF	307050969	345779443	/nfs/dbraw/zinc/77/94/43/345779443.db2.gz	MLNNVNJDADKPLQ-UHFFFAOYSA-N	0	0	194.003	0.428	10	30		ACEERN
C#CC[C@@H](C)NC(=S)NCC	307051518	345779941	/nfs/dbraw/zinc/77/99/41/345779941.db2.gz	IZPPWKJAMYBAFI-SSDOTTSWSA-N	0	0	170.281	0.882	10	30		ACEERN
C#CCNC(=O)N1CCCSCC1	307051783	345780138	/nfs/dbraw/zinc/78/01/38/345780138.db2.gz	JETBRLMGCHGEAX-UHFFFAOYSA-N	0	0	198.291	0.768	10	30		ACEERN
C#CC[C@H](C)NC(=S)NCC	307051520	345780383	/nfs/dbraw/zinc/78/03/83/345780383.db2.gz	IZPPWKJAMYBAFI-ZETCQYMHSA-N	0	0	170.281	0.882	10	30		ACEERN
CC#CCC1(C(=O)[O-])C[NH2+]C1	307086481	345801761	/nfs/dbraw/zinc/80/17/61/345801761.db2.gz	KMQRMDOPBISNKE-UHFFFAOYSA-N	0	0	153.181	0.074	10	30		ACEERN
C[C@H](C=O)[C@@H](O)[C@H]1COC(C)(C)O1	307053786	345781421	/nfs/dbraw/zinc/78/14/21/345781421.db2.gz	KXILDMBXIGLJPA-BWZBUEFSSA-N	0	0	188.223	0.334	10	30		ACEERN
CCOC(=O)c1ncc(C#N)cc1N	307054267	345781407	/nfs/dbraw/zinc/78/14/07/345781407.db2.gz	QSWPUVKVZTXOGZ-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
COC(=O)c1cc(N)cnc1C#N	307053553	345781517	/nfs/dbraw/zinc/78/15/17/345781517.db2.gz	PVZKTZVWONGHIA-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#C[C@]1(CO[C@@H]2CCOC2)CCOC1	307054727	345781790	/nfs/dbraw/zinc/78/17/90/345781790.db2.gz	RQEZNBMUPWZNDX-NXEZZACHSA-N	0	0	197.234	0.722	10	30		ACEERN
CC(C)(CC#N)CNC=O	307055408	345781848	/nfs/dbraw/zinc/78/18/48/345781848.db2.gz	YUVRZGQLXFKLMF-UHFFFAOYSA-N	0	0	140.186	0.672	10	30		ACEERN
N#C[C@@]1(CO[C@@H]2CCOC2)CCOC1	307054742	345781897	/nfs/dbraw/zinc/78/18/97/345781897.db2.gz	RQEZNBMUPWZNDX-ZJUUUORDSA-N	0	0	197.234	0.722	10	30		ACEERN
COC(=O)c1c(C#N)ccnc1F	307054542	345781945	/nfs/dbraw/zinc/78/19/45/345781945.db2.gz	RIBSDWPZWTZXHX-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
N#C[C@@]1(CO[C@H]2CCOC2)CCOC1	307054737	345782089	/nfs/dbraw/zinc/78/20/89/345782089.db2.gz	RQEZNBMUPWZNDX-UWVGGRQHSA-N	0	0	197.234	0.722	10	30		ACEERN
COC(=O)c1cc(F)ncc1C#N	307055908	345782570	/nfs/dbraw/zinc/78/25/70/345782570.db2.gz	UYEBOUBELLXSRC-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
CC1(C)COC[C@@H]1C=O	307056913	345783040	/nfs/dbraw/zinc/78/30/40/345783040.db2.gz	DQEFFOPITCTHMM-LURJTMIESA-N	0	0	128.171	0.858	10	30		ACEERN
CC1(C)COC[C@H]1C=O	307056914	345783056	/nfs/dbraw/zinc/78/30/56/345783056.db2.gz	DQEFFOPITCTHMM-ZCFIWIBFSA-N	0	0	128.171	0.858	10	30		ACEERN
Cc1cc([C@@](C)(O)C=O)sn1	307057920	345783971	/nfs/dbraw/zinc/78/39/71/345783971.db2.gz	LPSNOAGLYXXOBV-ZETCQYMHSA-N	0	0	171.221	0.858	10	30		ACEERN
Cc1cc([C@](C)(O)C=O)sn1	307057917	345784043	/nfs/dbraw/zinc/78/40/43/345784043.db2.gz	LPSNOAGLYXXOBV-SSDOTTSWSA-N	0	0	171.221	0.858	10	30		ACEERN
N#Cc1ccc(=O)n(CCCO)c1	307059308	345784870	/nfs/dbraw/zinc/78/48/70/345784870.db2.gz	HOVOKPKUTYXRSG-UHFFFAOYSA-N	0	0	178.191	0.102	10	30		ACEERN
CCn1cnc(C#CCO)c1	307059558	345784879	/nfs/dbraw/zinc/78/48/79/345784879.db2.gz	HRVVQSXVLHLGBU-UHFFFAOYSA-N	0	0	150.181	0.247	10	30		ACEERN
N#CC(C#N)c1ncns1	307059858	345785009	/nfs/dbraw/zinc/78/50/09/345785009.db2.gz	IGMOOVUGKUFFJD-UHFFFAOYSA-N	0	0	150.166	0.669	10	30		ACEERN
O=c1sccn1CC[C@H]1CO1	307059554	345785044	/nfs/dbraw/zinc/78/50/44/345785044.db2.gz	HRIDNDXKDIPDOI-LURJTMIESA-N	0	0	171.221	0.699	10	30		ACEERN
OC1CN(CC2(CS)CC2)C1	307059799	345785093	/nfs/dbraw/zinc/78/50/93/345785093.db2.gz	CNDNAMVRGKWZNA-UHFFFAOYSA-N	0	0	173.281	0.373	10	30		ACEERN
CC#CCNc1cc(C#N)cnn1	307060993	345786504	/nfs/dbraw/zinc/78/65/04/345786504.db2.gz	KJEALVCZDWNJDN-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
N#C[C@@H](CC1CC1)C(N)=O	307061500	345786553	/nfs/dbraw/zinc/78/65/53/345786553.db2.gz	OIJHCLBEFLTDQQ-ZCFIWIBFSA-N	0	0	138.170	0.412	10	30		ACEERN
N#C[C@H](CC1CC1)C(N)=O	307061499	345786630	/nfs/dbraw/zinc/78/66/30/345786630.db2.gz	OIJHCLBEFLTDQQ-LURJTMIESA-N	0	0	138.170	0.412	10	30		ACEERN
C[S@@](=O)NCC(C)(C)C#N	307063151	345787602	/nfs/dbraw/zinc/78/76/02/345787602.db2.gz	GWGDYAGTVXWYKJ-SNVBAGLBSA-N	0	0	160.242	0.419	10	30		ACEERN
C[S@](=O)NCC(C)(C)C#N	307063142	345787819	/nfs/dbraw/zinc/78/78/19/345787819.db2.gz	GWGDYAGTVXWYKJ-JTQLQIEISA-N	0	0	160.242	0.419	10	30		ACEERN
C#CCNC1(C#N)CSC1	307063363	345788290	/nfs/dbraw/zinc/78/82/90/345788290.db2.gz	PNHRIIBHLMAXIZ-UHFFFAOYSA-N	0	0	152.222	0.218	10	30		ACEERN
C#CCNC(=O)[C@@H](S)CC	307164592	345856543	/nfs/dbraw/zinc/85/65/43/345856543.db2.gz	MKJGFSZJMYVNHB-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C[C@H]1CCC[NH2+][C@H]1C(=O)N(C)O	307065327	345789167	/nfs/dbraw/zinc/78/91/67/345789167.db2.gz	TUVIFTFSPFLZKW-NKWVEPMBSA-N	0	0	172.228	0.222	10	30		ACEERN
C[C@@H]1CCC[NH2+][C@@H]1C(=O)N(C)O	307065329	345789173	/nfs/dbraw/zinc/78/91/73/345789173.db2.gz	TUVIFTFSPFLZKW-RQJHMYQMSA-N	0	0	172.228	0.222	10	30		ACEERN
C[C@@H]1CCC[NH2+][C@H]1C(=O)N(C)O	307065328	345789228	/nfs/dbraw/zinc/78/92/28/345789228.db2.gz	TUVIFTFSPFLZKW-RNFRBKRXSA-N	0	0	172.228	0.222	10	30		ACEERN
Cn1cnc(C#CC(C)(C)[NH3+])c1	307065138	345789252	/nfs/dbraw/zinc/78/92/52/345789252.db2.gz	RCNLVWQOZMGBJF-UHFFFAOYSA-N	0	0	163.224	0.509	10	30		ACEERN
C[C@H]1CCC[NH2+][C@@H]1C(=O)N(C)O	307065326	345789275	/nfs/dbraw/zinc/78/92/75/345789275.db2.gz	TUVIFTFSPFLZKW-BQBZGAKWSA-N	0	0	172.228	0.222	10	30		ACEERN
C#C[C@@H](N)c1cc(OC)ns1	307066172	345789644	/nfs/dbraw/zinc/78/96/44/345789644.db2.gz	RQHZGQCDRRQTBS-RXMQYKEDSA-N	0	0	168.221	0.785	10	30		ACEERN
C#C[C@H](N)c1cc(OC)ns1	307066178	345789835	/nfs/dbraw/zinc/78/98/35/345789835.db2.gz	RQHZGQCDRRQTBS-YFKPBYRVSA-N	0	0	168.221	0.785	10	30		ACEERN
N#Cc1cnccc1NCCCO	307069037	345791036	/nfs/dbraw/zinc/79/10/36/345791036.db2.gz	YVURXJZWZYUGAX-UHFFFAOYSA-N	0	0	177.207	0.748	10	30		ACEERN
C[C@@H]1CCN(CCS)C1=O	307068720	345791050	/nfs/dbraw/zinc/79/10/50/345791050.db2.gz	XLGPTUNPNOAMTQ-ZCFIWIBFSA-N	0	0	159.254	0.785	10	30		ACEERN
C[C@H]1CCN(CCS)C1=O	307068719	345791082	/nfs/dbraw/zinc/79/10/82/345791082.db2.gz	XLGPTUNPNOAMTQ-LURJTMIESA-N	0	0	159.254	0.785	10	30		ACEERN
N#Cc1cc(F)c(F)c(C(N)=O)c1	307069425	345791703	/nfs/dbraw/zinc/79/17/03/345791703.db2.gz	CVXURJVPLWDXRE-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
CC[C@H](O)C(=O)C1=COCC1	307069140	345791710	/nfs/dbraw/zinc/79/17/10/345791710.db2.gz	ZLRHBJMEESKALC-ZETCQYMHSA-N	0	0	156.181	0.631	10	30		ACEERN
N#Cc1c(C(N)=O)ccc(F)c1F	307069339	345791785	/nfs/dbraw/zinc/79/17/85/345791785.db2.gz	CPOHWWHMGGKLAS-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
CC[C@@H](O)C(=O)C1=COCC1	307069139	345791847	/nfs/dbraw/zinc/79/18/47/345791847.db2.gz	ZLRHBJMEESKALC-SSDOTTSWSA-N	0	0	156.181	0.631	10	30		ACEERN
CCC1(NC(=O)CS)CC1	307072609	345793595	/nfs/dbraw/zinc/79/35/95/345793595.db2.gz	IOVOIXGAINSXQG-UHFFFAOYSA-N	0	0	159.254	0.975	10	30		ACEERN
COC(=O)Cc1nc(N)ccc1C#N	307073202	345793852	/nfs/dbraw/zinc/79/38/52/345793852.db2.gz	JJAIJCGWBAKHNL-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C[C@@H](/C(N)=N/O)[N@@H+]1CC[C@@H](C)[C@H]1C	307073481	345793898	/nfs/dbraw/zinc/79/38/98/345793898.db2.gz	JOFHGEDRAOZDJE-PRJMDXOYSA-N	0	0	185.271	0.852	10	30		ACEERN
C[C@@H]1CC[N@@H+]([C@H](C)/C(N)=N/O)[C@@H]1C	307073473	345793916	/nfs/dbraw/zinc/79/39/16/345793916.db2.gz	JOFHGEDRAOZDJE-BWZBUEFSSA-N	0	0	185.271	0.852	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@H]1OC	307073103	345793946	/nfs/dbraw/zinc/79/39/46/345793946.db2.gz	ZJWMMXKQMIULKP-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@@H](/C(N)=N/O)[N@@H+]1CC[C@@H](C)[C@@H]1C	307073476	345793954	/nfs/dbraw/zinc/79/39/54/345793954.db2.gz	JOFHGEDRAOZDJE-CSMHCCOUSA-N	0	0	185.271	0.852	10	30		ACEERN
C[C@H]1[C@H](C)CC[N@H+]1[C@H](C)/C(N)=N/O	307073479	345794164	/nfs/dbraw/zinc/79/41/64/345794164.db2.gz	JOFHGEDRAOZDJE-GJMOJQLCSA-N	0	0	185.271	0.852	10	30		ACEERN
Cc1cc(=O)[nH]c(NN=CC#N)n1	307073529	345794127	/nfs/dbraw/zinc/79/41/27/345794127.db2.gz	AAYBIIXMUROURE-YCRREMRBSA-N	0	0	177.167	0.412	10	30		ACEERN
C=C(Cl)C(=O)NCC#CC	307073726	345794414	/nfs/dbraw/zinc/79/44/14/345794414.db2.gz	AEMQENHHPPAGNX-UHFFFAOYSA-N	0	0	157.600	0.878	10	30		ACEERN
C#CC(=O)N[C@](C)(C#N)CC	307073823	345794619	/nfs/dbraw/zinc/79/46/19/345794619.db2.gz	AHHAWSFHCFNUAR-QMMMGPOBSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CC(=O)N[C@@](C)(C#N)CC	307073818	345794623	/nfs/dbraw/zinc/79/46/23/345794623.db2.gz	AHHAWSFHCFNUAR-MRVPVSSYSA-N	0	0	150.181	0.428	10	30		ACEERN
C#CC(=O)Nc1cccc(CO)n1	307074691	345795043	/nfs/dbraw/zinc/79/50/43/345795043.db2.gz	DWDRBHITJISNOB-UHFFFAOYSA-N	0	0	176.175	0.146	10	30		ACEERN
O=C(NO)c1cc(Cl)[nH]c(=O)c1	307075230	345795121	/nfs/dbraw/zinc/79/51/21/345795121.db2.gz	FCIJXCQMBCOOHV-UHFFFAOYSA-N	0	0	188.570	0.560	10	30		ACEERN
CS[C@H]1CC[N@H+](C[C@@H]2CO2)C1	307075320	345795239	/nfs/dbraw/zinc/79/52/39/345795239.db2.gz	KJIWAKUQCLWIGS-SFYZADRCSA-N	0	0	173.281	0.823	10	30		ACEERN
C#CC(=O)NCC1(SC)CC1	307075319	345795248	/nfs/dbraw/zinc/79/52/48/345795248.db2.gz	FEMGQXNWRIFUNY-UHFFFAOYSA-N	0	0	169.249	0.631	10	30		ACEERN
CS[C@@H]1CC[N@H+](C[C@@H]2CO2)C1	307075318	345795283	/nfs/dbraw/zinc/79/52/83/345795283.db2.gz	KJIWAKUQCLWIGS-HTQZYQBOSA-N	0	0	173.281	0.823	10	30		ACEERN
C#CCNC(=O)C1(SC)CC1	307075797	345795934	/nfs/dbraw/zinc/79/59/34/345795934.db2.gz	FKZUIQCSEHOJOI-UHFFFAOYSA-N	0	0	169.249	0.631	10	30		ACEERN
CC#CC(=O)NCc1ncccn1	307077186	345796293	/nfs/dbraw/zinc/79/62/93/345796293.db2.gz	GFVIWUBUXDGINH-UHFFFAOYSA-N	0	0	175.191	0.116	10	30		ACEERN
C=CCc1noc([C@@H](C)N)n1	307077005	345796353	/nfs/dbraw/zinc/79/63/53/345796353.db2.gz	OZYWOFGQHCZBTM-RXMQYKEDSA-N	0	0	153.185	0.818	10	30		ACEERN
N#Cc1cnc(N2CCSC2)cn1	307079079	345797643	/nfs/dbraw/zinc/79/76/43/345797643.db2.gz	HOOGTDDJUNTPCC-UHFFFAOYSA-N	0	0	192.247	0.859	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	307078918	345797655	/nfs/dbraw/zinc/79/76/55/345797655.db2.gz	HFHVHRYSQXRFKR-PRJMDXOYSA-N	0	0	180.207	0.194	10	30		ACEERN
C#CC(C)(C)n1cnc(N)n1	307079158	345797812	/nfs/dbraw/zinc/79/78/12/345797812.db2.gz	FRRFHGVSFAJUOQ-UHFFFAOYSA-N	0	0	150.185	0.229	10	30		ACEERN
C[C@@H](C#N)N1CCC(F)(F)[C@@H](O)C1	307080763	345798615	/nfs/dbraw/zinc/79/86/15/345798615.db2.gz	IVTZGILISSJFFX-BQBZGAKWSA-N	0	0	190.193	0.600	10	30		ACEERN
C[C@](O)(CC=O)c1ccns1	307081019	345798687	/nfs/dbraw/zinc/79/86/87/345798687.db2.gz	GPEMYIYJOBADJU-ZETCQYMHSA-N	0	0	171.221	0.940	10	30		ACEERN
C[C@H](C#N)N1CCC(F)(F)[C@H](O)C1	307080768	345798702	/nfs/dbraw/zinc/79/87/02/345798702.db2.gz	IVTZGILISSJFFX-RNFRBKRXSA-N	0	0	190.193	0.600	10	30		ACEERN
C[C@@](O)(CC=O)c1ccns1	307081018	345798729	/nfs/dbraw/zinc/79/87/29/345798729.db2.gz	GPEMYIYJOBADJU-SSDOTTSWSA-N	0	0	171.221	0.940	10	30		ACEERN
O=C1C=COC2(COCCOC2)C1	307080712	345798738	/nfs/dbraw/zinc/79/87/38/345798738.db2.gz	ONUAREJASUDILO-UHFFFAOYSA-N	0	0	184.191	0.275	10	30		ACEERN
C[C@H](C#N)N1CCC(F)(F)[C@@H](O)C1	307080776	345798772	/nfs/dbraw/zinc/79/87/72/345798772.db2.gz	IVTZGILISSJFFX-RQJHMYQMSA-N	0	0	190.193	0.600	10	30		ACEERN
C=C(C)C(=O)c1ncnn1C	307080888	345798866	/nfs/dbraw/zinc/79/88/66/345798866.db2.gz	IXGBZUBWFJWSPA-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C#CCON=c1[nH]ccn2nccc12	307082392	345799553	/nfs/dbraw/zinc/79/95/53/345799553.db2.gz	AUFUEVKZSMYYED-UHFFFAOYSA-N	0	0	188.190	0.706	10	30		ACEERN
Cc1n[nH]cc1C(=O)N(C)O	307083159	345799893	/nfs/dbraw/zinc/79/98/93/345799893.db2.gz	HWXWVAPBQZHUOJ-UHFFFAOYSA-N	0	0	155.157	0.179	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCC=CO1	307082792	345800051	/nfs/dbraw/zinc/80/00/51/345800051.db2.gz	KBDDFWWOVKVLBP-SFYZADRCSA-N	0	0	180.207	0.707	10	30		ACEERN
CC1(C)C[C@]2(CO1)CO2	307083397	345800171	/nfs/dbraw/zinc/80/01/71/345800171.db2.gz	IDXRSKGQQAEOIM-ZETCQYMHSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCC=CO1	307082789	345800200	/nfs/dbraw/zinc/80/02/00/345800200.db2.gz	KBDDFWWOVKVLBP-HTQZYQBOSA-N	0	0	180.207	0.707	10	30		ACEERN
CC1(C)C[C@@]2(CO1)CO2	307083395	345800219	/nfs/dbraw/zinc/80/02/19/345800219.db2.gz	IDXRSKGQQAEOIM-SSDOTTSWSA-N	0	0	128.171	0.954	10	30		ACEERN
C#CCC(CC#C)NC(C)=O	307083965	345800556	/nfs/dbraw/zinc/80/05/56/345800556.db2.gz	LANSSLRGFFVZEL-UHFFFAOYSA-N	0	0	149.193	0.538	10	30		ACEERN
COc1cc(C#CCO)c(F)cn1	307085277	345801211	/nfs/dbraw/zinc/80/12/11/345801211.db2.gz	MEPNPIVKUJDQHG-UHFFFAOYSA-N	0	0	181.166	0.573	10	30		ACEERN
CN(C)CC(=O)C1=COCC1	307085538	345801247	/nfs/dbraw/zinc/80/12/47/345801247.db2.gz	XTHSUANYQOSUSY-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
CCOC(=O)NC1(C#N)CC1	307086451	345801812	/nfs/dbraw/zinc/80/18/12/345801812.db2.gz	NIBSGHCFKVSSLL-UHFFFAOYSA-N	0	0	154.169	0.789	10	30		ACEERN
N#C[C@H](N)CN1CCC2(CCC2)C1	307088140	345802766	/nfs/dbraw/zinc/80/27/66/345802766.db2.gz	SPNOODQLWSVIHJ-VIFPVBQESA-N	0	0	179.267	0.713	10	30		ACEERN
C=C=CC(=O)c1cncnc1C	307088441	345803022	/nfs/dbraw/zinc/80/30/22/345803022.db2.gz	MXXPNHRPNVHJQQ-UHFFFAOYSA-N	0	0	160.176	0.991	10	30		ACEERN
N#C[C@@H](N)CN1CCC2(CCC2)C1	307088139	345803103	/nfs/dbraw/zinc/80/31/03/345803103.db2.gz	SPNOODQLWSVIHJ-SECBINFHSA-N	0	0	179.267	0.713	10	30		ACEERN
N#C[C@@H](N)CN1CCC2(CC2)C1	307091240	345804491	/nfs/dbraw/zinc/80/44/91/345804491.db2.gz	QTTGNAIXKHHJJQ-MRVPVSSYSA-N	0	0	165.240	0.323	10	30		ACEERN
C[C@](O)(C=O)C1(C#N)CC1	307091262	345804540	/nfs/dbraw/zinc/80/45/40/345804540.db2.gz	QUGZAPSFEBTZHZ-LURJTMIESA-N	0	0	139.154	0.240	10	30		ACEERN
C[C@@](O)(C=O)C1(C#N)CC1	307091268	345804748	/nfs/dbraw/zinc/80/47/48/345804748.db2.gz	QUGZAPSFEBTZHZ-ZCFIWIBFSA-N	0	0	139.154	0.240	10	30		ACEERN
N#C[C@H](N)CN1CCC2(CC2)C1	307091246	345804775	/nfs/dbraw/zinc/80/47/75/345804775.db2.gz	QTTGNAIXKHHJJQ-QMMMGPOBSA-N	0	0	165.240	0.323	10	30		ACEERN
CC#CC1(O)CC(OCC)C1	307091075	345804869	/nfs/dbraw/zinc/80/48/69/345804869.db2.gz	WYNLKFCANNZUQO-UHFFFAOYSA-N	0	0	154.209	0.940	10	30		ACEERN
C1C[N@@H+](C[C@H]2CO2)[C@]2(C1)CCOC2	307091858	345805141	/nfs/dbraw/zinc/80/51/41/345805141.db2.gz	RKCDWPQJRMUSNK-VHSXEESVSA-N	0	0	183.251	0.640	10	30		ACEERN
C1C[N@@H+](C[C@H]2CO2)[C@@]2(C1)CCOC2	307091857	345805298	/nfs/dbraw/zinc/80/52/98/345805298.db2.gz	RKCDWPQJRMUSNK-UWVGGRQHSA-N	0	0	183.251	0.640	10	30		ACEERN
COC(=O)c1cncc(C#N)c1N	307092303	345805481	/nfs/dbraw/zinc/80/54/81/345805481.db2.gz	ZAFUOJNTAYRMAZ-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C[C@@H](N)C(=O)C#Cc1ccccc1	307094516	345806481	/nfs/dbraw/zinc/80/64/81/345806481.db2.gz	FEWJICINHQYQGG-SECBINFHSA-N	0	0	173.215	0.954	10	30		ACEERN
C[C@H](N)C(=O)C#Cc1ccccc1	307094519	345806522	/nfs/dbraw/zinc/80/65/22/345806522.db2.gz	FEWJICINHQYQGG-VIFPVBQESA-N	0	0	173.215	0.954	10	30		ACEERN
O=C(C1=COCC1)[C@@H]1[C@H]2COC[C@H]21	307093702	345806537	/nfs/dbraw/zinc/80/65/37/345806537.db2.gz	BCSOIYPPJQNXHI-BRPSZJMVSA-N	0	0	180.203	0.752	10	30		ACEERN
CCOCn1cc(C#N)ccc1=O	307094093	345806603	/nfs/dbraw/zinc/80/66/03/345806603.db2.gz	BTSUUPFJFSTHMY-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
c1nc(N=NC2CCOCC2)n[nH]1	307093417	345806628	/nfs/dbraw/zinc/80/66/28/345806628.db2.gz	NYKHBPVAJSSZOB-UHFFFAOYSA-N	0	0	181.199	0.383	10	30		ACEERN
N#Cc1cc(F)c(F)cc1C(N)=O	307095620	345807120	/nfs/dbraw/zinc/80/71/20/345807120.db2.gz	CSYJCBMYDNLFOR-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
CC#CCN1CCO[C@H](C(F)F)C1	307096027	345807421	/nfs/dbraw/zinc/80/74/21/345807421.db2.gz	PBSOSMOYRZTCGK-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
N#CCCN1C[C@H](O)CC(F)(F)C1	307095902	345807434	/nfs/dbraw/zinc/80/74/34/345807434.db2.gz	OZDFEPZZPIWDAB-SSDOTTSWSA-N	0	0	190.193	0.602	10	30		ACEERN
C[C@@H](C(=O)NO)c1ccc(N)cc1	307095956	345807452	/nfs/dbraw/zinc/80/74/52/345807452.db2.gz	CWQHHRXIKMUSIK-ZCFIWIBFSA-N	0	0	180.207	0.878	10	30		ACEERN
CC#CCN1CCO[C@@H](C(F)F)C1	307096017	345807499	/nfs/dbraw/zinc/80/74/99/345807499.db2.gz	PBSOSMOYRZTCGK-MRVPVSSYSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCON=c1cc[nH]cc1N	307096308	345807580	/nfs/dbraw/zinc/80/75/80/345807580.db2.gz	HONVLDPHRRIZNZ-UHFFFAOYSA-N	0	0	163.180	0.641	10	30		ACEERN
C[C@H](C(=O)NO)c1ccc(N)cc1	307095955	345807590	/nfs/dbraw/zinc/80/75/90/345807590.db2.gz	CWQHHRXIKMUSIK-LURJTMIESA-N	0	0	180.207	0.878	10	30		ACEERN
CCc1cc(=O)n(CC#N)cn1	307098534	345808272	/nfs/dbraw/zinc/80/82/72/345808272.db2.gz	DZWGBHCYUHIMAF-UHFFFAOYSA-N	0	0	163.180	0.329	10	30		ACEERN
C#CCNC(=O)N[C@H](C)CF	307098613	345808301	/nfs/dbraw/zinc/80/83/01/345808301.db2.gz	QVAJTFVRKOLTTN-ZCFIWIBFSA-N	0	0	158.176	0.277	10	30		ACEERN
COc1ccc(C#N)c(N)n1	307098309	345808334	/nfs/dbraw/zinc/80/83/34/345808334.db2.gz	GPDVXHHBPCMPAW-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
COc1cc(C)ncc1/C(N)=N/O	307098412	345808487	/nfs/dbraw/zinc/80/84/87/345808487.db2.gz	WARWPZBAOAHUQM-UHFFFAOYSA-N	0	0	181.195	0.493	10	30		ACEERN
Cc1ccoc1CN/C(N)=N/O	307098129	345808731	/nfs/dbraw/zinc/80/87/31/345808731.db2.gz	GKOJYGZJBUPHGN-UHFFFAOYSA-N	0	0	169.184	0.382	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)[C@@H](C)O1	307100215	345809733	/nfs/dbraw/zinc/80/97/33/345809733.db2.gz	XQWKOSBEORWQBQ-FSDSQADBSA-N	0	0	140.186	0.405	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)[C@@H](C)O1	307100216	345809754	/nfs/dbraw/zinc/80/97/54/345809754.db2.gz	XQWKOSBEORWQBQ-QYNIQEEDSA-N	0	0	140.186	0.405	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]1C(F)F	307100376	345809808	/nfs/dbraw/zinc/80/98/08/345809808.db2.gz	SVZHOBNOBBBMKL-WHFBIAKZSA-N	0	0	159.135	0.389	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@]1(N)C#N	307100213	345809901	/nfs/dbraw/zinc/80/99/01/345809901.db2.gz	XQWKOSBEORWQBQ-DSYKOEDSSA-N	0	0	140.186	0.405	10	30		ACEERN
C[C@H](C#N)NCc1cnns1	307102123	345810578	/nfs/dbraw/zinc/81/05/78/345810578.db2.gz	ZGFRTRSFMIWHNG-RXMQYKEDSA-N	0	0	168.225	0.540	10	30		ACEERN
C#CC[N@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C	307102758	345810610	/nfs/dbraw/zinc/81/06/10/345810610.db2.gz	IHMPPLQTGGKBBC-IUCAKERBSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@@H](C#N)NCc1cnns1	307102124	345810616	/nfs/dbraw/zinc/81/06/16/345810616.db2.gz	ZGFRTRSFMIWHNG-YFKPBYRVSA-N	0	0	168.225	0.540	10	30		ACEERN
C#CC[N@H+]1CCC[C@H](C(=O)[O-])[C@H]1C	307102754	345810715	/nfs/dbraw/zinc/81/07/15/345810715.db2.gz	IHMPPLQTGGKBBC-BDAKNGLRSA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C	307102760	345810746	/nfs/dbraw/zinc/81/07/46/345810746.db2.gz	IHMPPLQTGGKBBC-RKDXNWHRSA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C	307102756	345811056	/nfs/dbraw/zinc/81/10/56/345811056.db2.gz	IHMPPLQTGGKBBC-DTWKUNHWSA-N	0	0	181.235	0.805	10	30		ACEERN
C[C@H](NC(=O)CC#N)C(F)F	307104443	345811670	/nfs/dbraw/zinc/81/16/70/345811670.db2.gz	IZQNDMTZJSINKH-BYPYZUCNSA-N	0	0	162.139	0.670	10	30		ACEERN
C[C@@H](NC(=O)CC#N)C(F)F	307104455	345811713	/nfs/dbraw/zinc/81/17/13/345811713.db2.gz	IZQNDMTZJSINKH-SCSAIBSYSA-N	0	0	162.139	0.670	10	30		ACEERN
CN(O)C(=O)c1cccc(N)c1F	307103884	345811872	/nfs/dbraw/zinc/81/18/72/345811872.db2.gz	FIBVWFUPSCBFAN-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
Cc1ccnc(C(=O)NCC#N)n1	307104572	345811888	/nfs/dbraw/zinc/81/18/88/345811888.db2.gz	XGHLJADRKHPIEO-UHFFFAOYSA-N	0	0	176.179	0.038	10	30		ACEERN
C(=NN1CCOCC1)c1cc[nH]n1	307104206	345811896	/nfs/dbraw/zinc/81/18/96/345811896.db2.gz	WVSAPYQRNTYKMI-JXMROGBWSA-N	0	0	180.211	0.076	10	30		ACEERN
CCNC(=S)N/N=C/c1ncc[nH]1	307104532	345811912	/nfs/dbraw/zinc/81/19/12/345811912.db2.gz	GKLKMOHJDJUBOE-VZUCSPMQSA-N	0	0	197.267	0.228	10	30		ACEERN
O=C[C@@H]1C[N@@H+]2CCC[C@H]2CO1	307105527	345812217	/nfs/dbraw/zinc/81/22/17/345812217.db2.gz	BVXGMCIGRHVPNF-YUMQZZPRSA-N	0	0	155.197	0.049	10	30		ACEERN
O=C[C@H]1C[N@@H+]2CCC[C@@H]2CO1	307105524	345812448	/nfs/dbraw/zinc/81/24/48/345812448.db2.gz	BVXGMCIGRHVPNF-HTQZYQBOSA-N	0	0	155.197	0.049	10	30		ACEERN
O=C[C@@H]1C[N@@H+]2CCC[C@@H]2CO1	307105526	345812616	/nfs/dbraw/zinc/81/26/16/345812616.db2.gz	BVXGMCIGRHVPNF-SFYZADRCSA-N	0	0	155.197	0.049	10	30		ACEERN
C#CCOC(=O)Nc1n[nH]c(C)c1N	307107777	345813661	/nfs/dbraw/zinc/81/36/61/345813661.db2.gz	GCJHDTSSWYJHGT-UHFFFAOYSA-N	0	0	194.194	0.482	10	30		ACEERN
CN(CC#N)Cc1ccnc(N)c1	307107486	345813771	/nfs/dbraw/zinc/81/37/71/345813771.db2.gz	FUVHZWLYVUSLDQ-UHFFFAOYSA-N	0	0	176.223	0.619	10	30		ACEERN
COC1(C)CN(C(=O)CS)C1	307108627	345814171	/nfs/dbraw/zinc/81/41/71/345814171.db2.gz	GMUCUOWZWKYKRY-UHFFFAOYSA-N	0	0	175.253	0.164	10	30		ACEERN
CC(C)C(=O)C1=NCCO[C@@H]1C	307108706	345814203	/nfs/dbraw/zinc/81/42/03/345814203.db2.gz	BABBESNEXPNOEW-SFYZADRCSA-N	0	0	169.224	0.509	10	30		ACEERN
CC(C)C(=O)C1=NCCO[C@@H]1C	307108704	345814243	/nfs/dbraw/zinc/81/42/43/345814243.db2.gz	BABBESNEXPNOEW-HTQZYQBOSA-N	0	0	169.224	0.509	10	30		ACEERN
CC(C)(C=O)O[C@@H]1CCOC1	307108203	345814333	/nfs/dbraw/zinc/81/43/33/345814333.db2.gz	AUHQMVJCHGXYOH-SSDOTTSWSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)(C=O)O[C@H]1CCOC1	307108210	345814358	/nfs/dbraw/zinc/81/43/58/345814358.db2.gz	AUHQMVJCHGXYOH-ZETCQYMHSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)C(=O)C1=NCCO[C@H]1C	307108705	345814482	/nfs/dbraw/zinc/81/44/82/345814482.db2.gz	BABBESNEXPNOEW-JGVFFNPUSA-N	0	0	169.224	0.509	10	30		ACEERN
CC(C)C(=O)C1=NCCO[C@H]1C	307108707	345814532	/nfs/dbraw/zinc/81/45/32/345814532.db2.gz	BABBESNEXPNOEW-YUMQZZPRSA-N	0	0	169.224	0.509	10	30		ACEERN
CC#CCNC(=S)NC(C)C	307109257	345814856	/nfs/dbraw/zinc/81/48/56/345814856.db2.gz	BGXPKJLAXCZZKE-UHFFFAOYSA-N	0	0	170.281	0.882	10	30		ACEERN
c1cn(CC[C@@H]2CO2)cn1	307108831	345814885	/nfs/dbraw/zinc/81/48/85/345814885.db2.gz	JNFICJZRJAOIHD-SSDOTTSWSA-N	0	0	138.170	0.672	10	30		ACEERN
c1cn(CC[C@H]2CO2)cn1	307108832	345815238	/nfs/dbraw/zinc/81/52/38/345815238.db2.gz	JNFICJZRJAOIHD-ZETCQYMHSA-N	0	0	138.170	0.672	10	30		ACEERN
N#Cc1nc(N)ccc1O	307110432	345815478	/nfs/dbraw/zinc/81/54/78/345815478.db2.gz	LPTKUKBZLNRYOI-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
COC(=O)Cc1ccnc(C#N)c1F	307110500	345815593	/nfs/dbraw/zinc/81/55/93/345815593.db2.gz	KVKJWLXTTAWETM-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#CCCNc1cnc(C#N)cn1	307110454	345815900	/nfs/dbraw/zinc/81/59/00/345815900.db2.gz	KUXSSXCAYROUDD-UHFFFAOYSA-N	0	0	173.179	0.674	10	30		ACEERN
CC[C@@H](C)NN=C1COC1	307112009	345816239	/nfs/dbraw/zinc/81/62/39/345816239.db2.gz	LUJGLGYPQQBBTE-ZCFIWIBFSA-N	0	0	142.202	0.761	10	30		ACEERN
CC[C@H](C)NN=C1COC1	307112007	345816257	/nfs/dbraw/zinc/81/62/57/345816257.db2.gz	LUJGLGYPQQBBTE-LURJTMIESA-N	0	0	142.202	0.761	10	30		ACEERN
C=C=CC(=O)c1ccc(C)nn1	307112695	345816818	/nfs/dbraw/zinc/81/68/18/345816818.db2.gz	QEVWEVPLCGEEAX-UHFFFAOYSA-N	0	0	160.176	0.991	10	30		ACEERN
CCN(O)C(=O)[C@@H](C)OC	307112984	345817002	/nfs/dbraw/zinc/81/70/02/345817002.db2.gz	ALCYZTVFZXMCAX-RXMQYKEDSA-N	0	0	147.174	0.259	10	30		ACEERN
CCN(O)C(=O)[C@H](C)OC	307112985	345817149	/nfs/dbraw/zinc/81/71/49/345817149.db2.gz	ALCYZTVFZXMCAX-YFKPBYRVSA-N	0	0	147.174	0.259	10	30		ACEERN
CN(CC#N)CC1CCC(O)CC1	307114595	345818039	/nfs/dbraw/zinc/81/80/39/345818039.db2.gz	NKIORYACWPFYTQ-UHFFFAOYSA-N	0	0	182.267	0.993	10	30		ACEERN
N#Cc1cc(N)cc(F)n1	307114467	345818148	/nfs/dbraw/zinc/81/81/48/345818148.db2.gz	UFJNHEBGSCNGGG-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C#Cc1cccc(NC(N)=[NH+]N)c1	307115616	345818342	/nfs/dbraw/zinc/81/83/42/345818342.db2.gz	DLFNWYVSFPLHLX-UHFFFAOYSA-N	0	0	174.207	0.268	10	30		ACEERN
C#CCN[C@@]1(C#N)CCOC1(C)C	307115623	345818623	/nfs/dbraw/zinc/81/86/23/345818623.db2.gz	DMGBJZNOFJTEOJ-SNVBAGLBSA-N	0	0	178.235	0.670	10	30		ACEERN
C#CCN[C@]1(C#N)CCOC1(C)C	307115622	345818629	/nfs/dbraw/zinc/81/86/29/345818629.db2.gz	DMGBJZNOFJTEOJ-JTQLQIEISA-N	0	0	178.235	0.670	10	30		ACEERN
C=CC(=O)c1nnc(C)n1C	307116542	345819258	/nfs/dbraw/zinc/81/92/58/345819258.db2.gz	FVANJSHZCWQXPR-UHFFFAOYSA-N	0	0	151.169	0.492	10	30		ACEERN
CS[C@@H]1CCN(C(=O)CS)C1	307118459	345819555	/nfs/dbraw/zinc/81/95/55/345819555.db2.gz	QRHUBVAPTLPXSF-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
CS[C@H]1CCN(C(=O)CS)C1	307118456	345819563	/nfs/dbraw/zinc/81/95/63/345819563.db2.gz	QRHUBVAPTLPXSF-LURJTMIESA-N	0	0	191.321	0.880	10	30		ACEERN
C#CCOC(=O)N1CC[C@@H](O)[C@@H](C)C1	307117870	345819578	/nfs/dbraw/zinc/81/95/78/345819578.db2.gz	QCIDFNSNIUWNBT-DTWKUNHWSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCOC(=O)N1CC[C@@H](O)[C@H](C)C1	307117872	345819611	/nfs/dbraw/zinc/81/96/11/345819611.db2.gz	QCIDFNSNIUWNBT-RKDXNWHRSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCOC(=O)N1CC[C@H](O)[C@@H](C)C1	307117871	345819689	/nfs/dbraw/zinc/81/96/89/345819689.db2.gz	QCIDFNSNIUWNBT-IUCAKERBSA-N	0	0	197.234	0.459	10	30		ACEERN
C#CCOC(=O)N1CC[C@H](O)[C@H](C)C1	307117869	345819741	/nfs/dbraw/zinc/81/97/41/345819741.db2.gz	QCIDFNSNIUWNBT-BDAKNGLRSA-N	0	0	197.234	0.459	10	30		ACEERN
CN(O)C(=O)c1c[nH]ccc1=O	307121008	345820777	/nfs/dbraw/zinc/82/07/77/345820777.db2.gz	IMCIKOQLQFCNFO-UHFFFAOYSA-N	0	0	168.152	0.248	10	30		ACEERN
Cc1cc([C@H](O)C=O)cnc1C	307120352	345820807	/nfs/dbraw/zinc/82/08/07/345820807.db2.gz	IEQRELGIEGTISG-SECBINFHSA-N	0	0	165.192	0.931	10	30		ACEERN
Cc1cc([C@@H](O)C=O)cnc1C	307120353	345820836	/nfs/dbraw/zinc/82/08/36/345820836.db2.gz	IEQRELGIEGTISG-VIFPVBQESA-N	0	0	165.192	0.931	10	30		ACEERN
CC#CCNc1nc(C)nc(N)n1	307120720	345820842	/nfs/dbraw/zinc/82/08/42/345820842.db2.gz	HYKDRPAMFSGUMD-UHFFFAOYSA-N	0	0	177.211	0.197	10	30		ACEERN
COc1ccc([N+](=O)[O-])nc1C#N	307120895	345821029	/nfs/dbraw/zinc/82/10/29/345821029.db2.gz	JHPISJIQYMHRQW-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
CSc1cc(/C(N)=N/O)cnn1	307121558	345821357	/nfs/dbraw/zinc/82/13/57/345821357.db2.gz	JNGFPBRIOHSCIJ-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
C=C(Cl)CNC(=O)C1COC1	307121774	345821520	/nfs/dbraw/zinc/82/15/20/345821520.db2.gz	UWPPGXUMDRIYPP-UHFFFAOYSA-N	0	0	175.615	0.502	10	30		ACEERN
C#Cc1cnc(C(=O)OC)cn1	307121737	345821606	/nfs/dbraw/zinc/82/16/06/345821606.db2.gz	KCHOUBCCWGRDAD-UHFFFAOYSA-N	0	0	162.148	0.245	10	30		ACEERN
CN(O)C(=O)c1cc(N)ccc1F	307124043	345822942	/nfs/dbraw/zinc/82/29/42/345822942.db2.gz	QEEAJFSHKZBHEQ-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
CC(C)n1ncnc1C#C[C@@H](C)[NH3+]	307124550	345823343	/nfs/dbraw/zinc/82/33/43/345823343.db2.gz	ROXXORMUKOWANA-MRVPVSSYSA-N	0	0	178.239	0.558	10	30		ACEERN
CC(C)n1ncnc1C#C[C@H](C)[NH3+]	307124551	345823684	/nfs/dbraw/zinc/82/36/84/345823684.db2.gz	ROXXORMUKOWANA-QMMMGPOBSA-N	0	0	178.239	0.558	10	30		ACEERN
C=C(Cl)CNC1CN(C)C1	307125852	345824029	/nfs/dbraw/zinc/82/40/29/345824029.db2.gz	AZLNJDYNDNNPHL-UHFFFAOYSA-N	0	0	160.648	0.643	10	30		ACEERN
C#CC(=O)c1cc(OC)ns1	307125707	345824342	/nfs/dbraw/zinc/82/43/42/345824342.db2.gz	HYOXHWUAABFAML-UHFFFAOYSA-N	0	0	167.189	0.968	10	30		ACEERN
C=C(C)[C@@H](O)c1cnn(C)c1N	307127229	345824719	/nfs/dbraw/zinc/82/47/19/345824719.db2.gz	ISOCZTOGDOQAHF-SSDOTTSWSA-N	0	0	167.212	0.612	10	30		ACEERN
CC#CCC(=O)[C@@H]1[C@H]2COC[C@H]21	307126495	345824933	/nfs/dbraw/zinc/82/49/33/345824933.db2.gz	BIIRDPUROAREOI-MBTKJCJQSA-N	0	0	164.204	0.861	10	30		ACEERN
C[C@@H]1C[C@H]1CN1CCOC[C@H]1C#N	307127717	345825417	/nfs/dbraw/zinc/82/54/17/345825417.db2.gz	DUYWDHGMXYWZOT-KXUCPTDWSA-N	0	0	180.251	0.867	10	30		ACEERN
C[C@@H]1C[C@H]1CN1CCOC[C@@H]1C#N	307127719	345825526	/nfs/dbraw/zinc/82/55/26/345825526.db2.gz	DUYWDHGMXYWZOT-UTLUCORTSA-N	0	0	180.251	0.867	10	30		ACEERN
C[C@@H]1C[C@@H]1CN1CCOC[C@H]1C#N	307127718	345825569	/nfs/dbraw/zinc/82/55/69/345825569.db2.gz	DUYWDHGMXYWZOT-OPRDCNLKSA-N	0	0	180.251	0.867	10	30		ACEERN
C[C@@H]1C[C@@H]1CN1CCOC[C@@H]1C#N	307127716	345825622	/nfs/dbraw/zinc/82/56/22/345825622.db2.gz	DUYWDHGMXYWZOT-BBBLOLIVSA-N	0	0	180.251	0.867	10	30		ACEERN
C=C(C)[C@H](O)c1cnn(C)c1N	307127232	345825657	/nfs/dbraw/zinc/82/56/57/345825657.db2.gz	ISOCZTOGDOQAHF-ZETCQYMHSA-N	0	0	167.212	0.612	10	30		ACEERN
O=C1O[C@H](CS)CC1(F)F	307128683	345826033	/nfs/dbraw/zinc/82/60/33/345826033.db2.gz	XJVXKLPEMASLPS-VKHMYHEASA-N	0	0	168.164	0.867	10	30		ACEERN
O=CCCN1CCC(F)(F)C1	307128128	345826037	/nfs/dbraw/zinc/82/60/37/345826037.db2.gz	WTUVKPNURYVLDB-UHFFFAOYSA-N	0	0	163.167	0.916	10	30		ACEERN
C#CCCCNC(=S)NC	307128783	345826050	/nfs/dbraw/zinc/82/60/50/345826050.db2.gz	DLMOFGZZZHCRND-UHFFFAOYSA-N	0	0	156.254	0.494	10	30		ACEERN
Cc1ncnc(NCC#N)c1F	307128298	345826299	/nfs/dbraw/zinc/82/62/99/345826299.db2.gz	DDVYUCMJGDJUMU-UHFFFAOYSA-N	0	0	166.159	0.860	10	30		ACEERN
O=C1O[C@@H](CS)CC1(F)F	307128681	345826369	/nfs/dbraw/zinc/82/63/69/345826369.db2.gz	XJVXKLPEMASLPS-GSVOUGTGSA-N	0	0	168.164	0.867	10	30		ACEERN
C/C=C/CNC(=O)[C@H](C)S	307129697	345826594	/nfs/dbraw/zinc/82/65/94/345826594.db2.gz	FEPLPOFHWVWIIV-YUDCMIJISA-N	0	0	159.254	0.997	10	30		ACEERN
C#CCNC(=O)N1CCCCO1	307129913	345826751	/nfs/dbraw/zinc/82/67/51/345826751.db2.gz	FVNJXGBRPXYPHN-UHFFFAOYSA-N	0	0	168.196	0.357	10	30		ACEERN
C/C=C/CNC(=O)[C@@H](C)S	307129696	345826918	/nfs/dbraw/zinc/82/69/18/345826918.db2.gz	FEPLPOFHWVWIIV-FCJGRKLLSA-N	0	0	159.254	0.997	10	30		ACEERN
CCOC(=O)C#Cc1cn(C)nc1C	307131284	345828161	/nfs/dbraw/zinc/82/81/61/345828161.db2.gz	ZQCOIUXGBZFKTD-UHFFFAOYSA-N	0	0	192.218	0.643	10	30		ACEERN
N#Cc1cnn(CCn2cncn2)c1	307132453	345828535	/nfs/dbraw/zinc/82/85/35/345828535.db2.gz	VNPPUXFPUIZVOE-UHFFFAOYSA-N	0	0	188.194	0.046	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	307131914	345828564	/nfs/dbraw/zinc/82/85/64/345828564.db2.gz	GSVWDLUXEKZILA-RBXMUDONSA-N	0	0	194.234	0.249	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	307131913	345828839	/nfs/dbraw/zinc/82/88/39/345828839.db2.gz	GSVWDLUXEKZILA-HXFLIBJXSA-N	0	0	194.234	0.249	10	30		ACEERN
CC(=O)C1=CSC2=NCCN12	307134295	345829861	/nfs/dbraw/zinc/82/98/61/345829861.db2.gz	NYNOQRZNRVEZHZ-UHFFFAOYSA-N	0	0	168.221	0.835	10	30		ACEERN
C=C(CS)CN1CC(O)C1	307135956	345831062	/nfs/dbraw/zinc/83/10/62/345831062.db2.gz	SIYIHGAMBLALFF-UHFFFAOYSA-N	0	0	159.254	0.149	10	30		ACEERN
CC#CC(=O)NCc1ccno1	307137772	345831837	/nfs/dbraw/zinc/83/18/37/345831837.db2.gz	XYGNUFIYFHQLHL-UHFFFAOYSA-N	0	0	164.164	0.314	10	30		ACEERN
C#CCOC(=O)Nc1nnc(C)[nH]1	307137162	345832033	/nfs/dbraw/zinc/83/20/33/345832033.db2.gz	WMLHFTWYDVDKLY-UHFFFAOYSA-N	0	0	180.167	0.295	10	30		ACEERN
Cn1cnnc1C1=CC(=O)CC1	307138067	345832379	/nfs/dbraw/zinc/83/23/79/345832379.db2.gz	YYYXDKSBAFVHIX-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
Cc1nn(C)cc1[C@@](C)(O)C=O	307138948	345833291	/nfs/dbraw/zinc/83/32/91/345833291.db2.gz	IIJZZOFHOVASOE-QMMMGPOBSA-N	0	0	168.196	0.135	10	30		ACEERN
Cc1nn(C)cc1[C@](C)(O)C=O	307138945	345833324	/nfs/dbraw/zinc/83/33/24/345833324.db2.gz	IIJZZOFHOVASOE-MRVPVSSYSA-N	0	0	168.196	0.135	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC2(CCO2)C1	307141251	345834537	/nfs/dbraw/zinc/83/45/37/345834537.db2.gz	DDVOFHVUOGXPRP-ZETCQYMHSA-N	0	0	180.207	0.147	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC2(CCO2)C1	307141246	345834698	/nfs/dbraw/zinc/83/46/98/345834698.db2.gz	DDVOFHVUOGXPRP-SSDOTTSWSA-N	0	0	180.207	0.147	10	30		ACEERN
CO[C@](C)(C=O)[C@H]1CCCO1	307141740	345834919	/nfs/dbraw/zinc/83/49/19/345834919.db2.gz	DLLWQPAGZOMINC-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
COC1CN(C(=O)[C@H](C)S)C1	307141572	345834923	/nfs/dbraw/zinc/83/49/23/345834923.db2.gz	JRJVVTUDZHADGC-YFKPBYRVSA-N	0	0	175.253	0.162	10	30		ACEERN
CO[C@@](C)(C=O)[C@@H]1CCCO1	307141745	345834961	/nfs/dbraw/zinc/83/49/61/345834961.db2.gz	DLLWQPAGZOMINC-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@](C)(C=O)[C@H]1CCCO1	307141743	345835102	/nfs/dbraw/zinc/83/51/02/345835102.db2.gz	DLLWQPAGZOMINC-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
COC1CN(C(=O)[C@@H](C)S)C1	307141570	345835225	/nfs/dbraw/zinc/83/52/25/345835225.db2.gz	JRJVVTUDZHADGC-RXMQYKEDSA-N	0	0	175.253	0.162	10	30		ACEERN
CO[C@](C)(C=O)[C@@H]1CCCO1	307141742	345835311	/nfs/dbraw/zinc/83/53/11/345835311.db2.gz	DLLWQPAGZOMINC-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H]1CCOC1(C)C	307142167	345835559	/nfs/dbraw/zinc/83/55/59/345835559.db2.gz	DTBYEZDTTFDRPH-JGVFFNPUSA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@@H](CC)NC(=S)NCC	307142453	345835494	/nfs/dbraw/zinc/83/54/94/345835494.db2.gz	FBKNUFGGDWZWSW-ZETCQYMHSA-N	0	0	170.281	0.882	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCOC1(C)C	307142155	345835656	/nfs/dbraw/zinc/83/56/56/345835656.db2.gz	DTBYEZDTTFDRPH-HTQZYQBOSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1CCOC1(C)C	307142188	345835574	/nfs/dbraw/zinc/83/55/74/345835574.db2.gz	DTBYEZDTTFDRPH-YUMQZZPRSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCOC1(C)C	307142177	345835690	/nfs/dbraw/zinc/83/56/90/345835690.db2.gz	DTBYEZDTTFDRPH-SFYZADRCSA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@H](CC)NC(=S)NCC	307142452	345835874	/nfs/dbraw/zinc/83/58/74/345835874.db2.gz	FBKNUFGGDWZWSW-SSDOTTSWSA-N	0	0	170.281	0.882	10	30		ACEERN
COC(=O)c1cnc(F)c(C#N)c1	307143664	345836925	/nfs/dbraw/zinc/83/69/25/345836925.db2.gz	FPYGIGBATNWUPO-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
N#Cc1ccnnc1NCCF	307144290	345837540	/nfs/dbraw/zinc/83/75/40/345837540.db2.gz	HZVLYMVDBHQBJR-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1=CCCO1	307144124	345837573	/nfs/dbraw/zinc/83/75/73/345837573.db2.gz	FVTSFNYQQQOTRF-SSDOTTSWSA-N	0	0	167.208	0.981	10	30		ACEERN
C=C[C@H](C)NC(=O)C1=CCCO1	307144125	345837598	/nfs/dbraw/zinc/83/75/98/345837598.db2.gz	FVTSFNYQQQOTRF-ZETCQYMHSA-N	0	0	167.208	0.981	10	30		ACEERN
Cc1nn([C@H](C)C(N)=O)cc1C#N	307146540	345839418	/nfs/dbraw/zinc/83/94/18/345839418.db2.gz	HDZZFXAKIGWNGG-ZCFIWIBFSA-N	0	0	178.195	0.110	10	30		ACEERN
Cc1nn([C@@H](C)C(N)=O)cc1C#N	307146538	345839433	/nfs/dbraw/zinc/83/94/33/345839433.db2.gz	HDZZFXAKIGWNGG-LURJTMIESA-N	0	0	178.195	0.110	10	30		ACEERN
CCc1nc(C#N)cc(=O)[nH]1	307146336	345839605	/nfs/dbraw/zinc/83/96/05/345839605.db2.gz	NNIJZVXWZDRBPN-UHFFFAOYSA-N	0	0	149.153	0.616	10	30		ACEERN
O=CC[C@H]1C[NH2+]CS1	307146935	345839875	/nfs/dbraw/zinc/83/98/75/345839875.db2.gz	OCJUSCKTTRIZKX-YFKPBYRVSA-N	0	0	131.200	0.238	10	30		ACEERN
C#CC[C@H](NN)C(C)(F)F	307147391	345840574	/nfs/dbraw/zinc/84/05/74/345840574.db2.gz	OSKVPYDYXRQHOB-YFKPBYRVSA-N	0	0	148.156	0.497	10	30		ACEERN
C[C@H](O)CNc1ccncc1C#N	307147368	345840603	/nfs/dbraw/zinc/84/06/03/345840603.db2.gz	HYUTWXZHQBLKEE-ZETCQYMHSA-N	0	0	177.207	0.746	10	30		ACEERN
C[C@@H](O)CNc1ccncc1C#N	307147367	345840612	/nfs/dbraw/zinc/84/06/12/345840612.db2.gz	HYUTWXZHQBLKEE-SSDOTTSWSA-N	0	0	177.207	0.746	10	30		ACEERN
N#Cc1cc(F)cc(C(N)=O)c1F	307147798	345840788	/nfs/dbraw/zinc/84/07/88/345840788.db2.gz	IELMCFJYVLAUBW-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#Cc1n[nH]c(=O)c(C)c1C	307147922	345840796	/nfs/dbraw/zinc/84/07/96/345840796.db2.gz	OVFBTXSPWIGSFB-UHFFFAOYSA-N	0	0	148.165	0.368	10	30		ACEERN
C#CC[C@@H](NN)C(C)(F)F	307147390	345840859	/nfs/dbraw/zinc/84/08/59/345840859.db2.gz	OSKVPYDYXRQHOB-RXMQYKEDSA-N	0	0	148.156	0.497	10	30		ACEERN
N#CCNc1n[nH]cc1C#N	307148531	345841544	/nfs/dbraw/zinc/84/15/44/345841544.db2.gz	PNKUOYJCITWHNP-UHFFFAOYSA-N	0	0	147.141	0.217	10	30		ACEERN
C=CCNc1nnc(C)o1	307148341	345841648	/nfs/dbraw/zinc/84/16/48/345841648.db2.gz	PDYLTHOSUMHZBG-UHFFFAOYSA-N	0	0	139.158	0.976	10	30		ACEERN
Cc1ccc(O)cc1C(=O)NO	307150396	345842740	/nfs/dbraw/zinc/84/27/40/345842740.db2.gz	TWELUKVBTIENFK-UHFFFAOYSA-N	0	0	167.164	0.820	10	30		ACEERN
C#CCONc1cn[nH]c(=O)c1Cl	307150720	345843392	/nfs/dbraw/zinc/84/33/92/345843392.db2.gz	ARHAKHNRNRKXTF-UHFFFAOYSA-N	0	0	199.597	0.400	10	30		ACEERN
Cc1c[nH]nc1C(=NN)NC1CC1	307151679	345844442	/nfs/dbraw/zinc/84/44/42/345844442.db2.gz	FIQOUBMHIJWGSF-UHFFFAOYSA-N	0	0	179.227	0.090	10	30		ACEERN
CCNC(NN)=C1CC(F)(F)C1	307151855	345844880	/nfs/dbraw/zinc/84/48/80/345844880.db2.gz	WNTKXQMBRABVGQ-UHFFFAOYSA-N	0	0	177.198	0.913	10	30		ACEERN
N#Cc1ccnc(N[C@@H]2C[C@H]2CO)c1	307152837	345845742	/nfs/dbraw/zinc/84/57/42/345845742.db2.gz	ZELAVYYVTPTUQR-DTWKUNHWSA-N	0	0	189.218	0.746	10	30		ACEERN
C=C(C)CCNC=O	307153043	345845773	/nfs/dbraw/zinc/84/57/73/345845773.db2.gz	ZMECEQAWGNFKJQ-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
C#CC(=O)N(C)c1cn[nH]c1	307154075	345846369	/nfs/dbraw/zinc/84/63/69/345846369.db2.gz	CJFMMWMYTHXJSK-UHFFFAOYSA-N	0	0	149.153	0.006	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H](CO)CC1	307154031	345846541	/nfs/dbraw/zinc/84/65/41/345846541.db2.gz	BBRJMNJSEBMWMO-DTORHVGOSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCOC(=O)Nc1ccncc1N	307155075	345846938	/nfs/dbraw/zinc/84/69/38/345846938.db2.gz	LRTPZCMOFCONBC-UHFFFAOYSA-N	0	0	191.190	0.846	10	30		ACEERN
Cc1nc(C(=O)N[C@@H](C)C#N)co1	307154350	345847031	/nfs/dbraw/zinc/84/70/31/345847031.db2.gz	CXNIGNGLJNOXKX-YFKPBYRVSA-N	0	0	179.179	0.625	10	30		ACEERN
N#C[C@]1(NCCO)CC[C@H]2C[C@H]21	307156029	345847819	/nfs/dbraw/zinc/84/78/19/345847819.db2.gz	FMGXRNACMVXSRC-DJLDLDEBSA-N	0	0	166.224	0.261	10	30		ACEERN
N#C[C@]1(NCCO)CC[C@@H]2C[C@@H]21	307156040	345847842	/nfs/dbraw/zinc/84/78/42/345847842.db2.gz	FMGXRNACMVXSRC-HRDYMLBCSA-N	0	0	166.224	0.261	10	30		ACEERN
COC(=O)Cc1cc(C#N)c(N)cn1	307156589	345848241	/nfs/dbraw/zinc/84/82/41/345848241.db2.gz	NWNDMNFSVUGDMW-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C#CC(=O)N[C@H](C)c1nnc(C)o1	307158101	345849573	/nfs/dbraw/zinc/84/95/73/345849573.db2.gz	YXTSNGCOJWNQJK-RXMQYKEDSA-N	0	0	179.179	0.188	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1nnc(C)o1	307158102	345849665	/nfs/dbraw/zinc/84/96/65/345849665.db2.gz	YXTSNGCOJWNQJK-YFKPBYRVSA-N	0	0	179.179	0.188	10	30		ACEERN
CC[C@H]1C[C@@H]1C(=O)NCC#N	307159195	345851192	/nfs/dbraw/zinc/85/11/92/345851192.db2.gz	JFLAIBSOPJYKJQ-BQBZGAKWSA-N	0	0	152.197	0.672	10	30		ACEERN
CC[C@H]1C[C@H]1C(=O)NCC#N	307159398	345851651	/nfs/dbraw/zinc/85/16/51/345851651.db2.gz	JFLAIBSOPJYKJQ-NKWVEPMBSA-N	0	0	152.197	0.672	10	30		ACEERN
CC[C@@H]1C[C@@H]1C(=O)NCC#N	307159399	345851986	/nfs/dbraw/zinc/85/19/86/345851986.db2.gz	JFLAIBSOPJYKJQ-RQJHMYQMSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)c1ncon1	307160809	345852376	/nfs/dbraw/zinc/85/23/76/345852376.db2.gz	FEQDLBUOWXOCRS-NTSWFWBYSA-N	0	0	166.184	0.632	10	30		ACEERN
C#CCN(C)c1ccc(N)c(N)c1	307160295	345852449	/nfs/dbraw/zinc/85/24/49/345852449.db2.gz	VTBAFZJTDBOYHU-UHFFFAOYSA-N	0	0	175.235	0.920	10	30		ACEERN
C[C@H](C#N)N[C@H](C)c1ncon1	307160810	345852515	/nfs/dbraw/zinc/85/25/15/345852515.db2.gz	FEQDLBUOWXOCRS-PHDIDXHHSA-N	0	0	166.184	0.632	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)c1ncon1	307160812	345852749	/nfs/dbraw/zinc/85/27/49/345852749.db2.gz	FEQDLBUOWXOCRS-WDSKDSINSA-N	0	0	166.184	0.632	10	30		ACEERN
C[C@H](N[C@H](C)C#N)c1ncon1	307160811	345852795	/nfs/dbraw/zinc/85/27/95/345852795.db2.gz	FEQDLBUOWXOCRS-RITPCOANSA-N	0	0	166.184	0.632	10	30		ACEERN
C#CCn1cc(OCC)cn1	307160689	345852849	/nfs/dbraw/zinc/85/28/49/345852849.db2.gz	FFNXVCSJZGNRHZ-UHFFFAOYSA-N	0	0	150.181	0.915	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@H]1C[C@H]1C	307161863	345853859	/nfs/dbraw/zinc/85/38/59/345853859.db2.gz	KWRPXVLNDUHYQM-BWZBUEFSSA-N	0	0	166.224	0.716	10	30		ACEERN
C#CCCC(=O)NC1=NO[C@@H](C)C1	307162151	345853906	/nfs/dbraw/zinc/85/39/06/345853906.db2.gz	LDRXNFHPFOFEGX-ZETCQYMHSA-N	0	0	180.207	0.638	10	30		ACEERN
C#CCCC(=O)NC1=NO[C@H](C)C1	307162148	345853922	/nfs/dbraw/zinc/85/39/22/345853922.db2.gz	LDRXNFHPFOFEGX-SSDOTTSWSA-N	0	0	180.207	0.638	10	30		ACEERN
C[C@H]1CC[C@@](C#N)(N(C)C)C[NH2+]1	307162913	345854781	/nfs/dbraw/zinc/85/47/81/345854781.db2.gz	IRRFVTSNYPJGNJ-IUCAKERBSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@@H]1CC[C@](C#N)(N(C)C)C[NH2+]1	307162914	345854794	/nfs/dbraw/zinc/85/47/94/345854794.db2.gz	IRRFVTSNYPJGNJ-RKDXNWHRSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@H]1CC[C@](C#N)(N(C)C)C[NH2+]1	307162912	345854889	/nfs/dbraw/zinc/85/48/89/345854889.db2.gz	IRRFVTSNYPJGNJ-DTWKUNHWSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@@H]1CC[C@@](C#N)(N(C)C)C[NH2+]1	307162911	345854893	/nfs/dbraw/zinc/85/48/93/345854893.db2.gz	IRRFVTSNYPJGNJ-BDAKNGLRSA-N	0	0	167.256	0.582	10	30		ACEERN
C#C[C@H](C)Nc1nc(C)nc(N)n1	307163435	345855599	/nfs/dbraw/zinc/85/55/99/345855599.db2.gz	IIEKMYCTMZRWSS-YFKPBYRVSA-N	0	0	177.211	0.196	10	30		ACEERN
Cc1nnc(CN[C@@H](C)C#N)n1C	307163832	345855493	/nfs/dbraw/zinc/85/54/93/345855493.db2.gz	MBIULQNQOGPADL-LURJTMIESA-N	0	0	179.227	0.125	10	30		ACEERN
C[C@H](O)C(=O)C1=COCC1	307163888	345855495	/nfs/dbraw/zinc/85/54/95/345855495.db2.gz	IWNPIKASRXFDLW-YFKPBYRVSA-N	0	0	142.154	0.241	10	30		ACEERN
Cc1nnc(CN[C@H](C)C#N)n1C	307163833	345855588	/nfs/dbraw/zinc/85/55/88/345855588.db2.gz	MBIULQNQOGPADL-ZCFIWIBFSA-N	0	0	179.227	0.125	10	30		ACEERN
C[C@@H](O)C(=O)C1=COCC1	307163886	345855615	/nfs/dbraw/zinc/85/56/15/345855615.db2.gz	IWNPIKASRXFDLW-RXMQYKEDSA-N	0	0	142.154	0.241	10	30		ACEERN
Cc1nccn(CCS)c1=O	307164475	345856444	/nfs/dbraw/zinc/85/64/44/345856444.db2.gz	GOGWNHIFYNNGIK-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
C#CCNC(=O)[C@H](S)CC	307164593	345856532	/nfs/dbraw/zinc/85/65/32/345856532.db2.gz	MKJGFSZJMYVNHB-ZCFIWIBFSA-N	0	0	157.238	0.444	10	30		ACEERN
CC(C)=C(F)C(=O)NCC#N	307165834	345857428	/nfs/dbraw/zinc/85/74/28/345857428.db2.gz	MTZXZAFKGWHYRR-UHFFFAOYSA-N	0	0	156.160	0.890	10	30		ACEERN
C=CCNc1cccnc1C(N)=O	307165655	345857434	/nfs/dbraw/zinc/85/74/34/345857434.db2.gz	NKEMGWPHFTXNNB-UHFFFAOYSA-N	0	0	177.207	0.778	10	30		ACEERN
C#CCN[C@@H]1CCn2ccnc21	307166248	345857614	/nfs/dbraw/zinc/85/76/14/345857614.db2.gz	ONZCVHIDLPDTFE-MRVPVSSYSA-N	0	0	161.208	0.551	10	30		ACEERN
C=C(C)CNc1nc(C)nc(N)n1	307166640	345858222	/nfs/dbraw/zinc/85/82/22/345858222.db2.gz	PMWZFTUXKFZFNJ-UHFFFAOYSA-N	0	0	179.227	0.750	10	30		ACEERN
CC#CCN[C@@H]1CCn2ccnc21	307166562	345858274	/nfs/dbraw/zinc/85/82/74/345858274.db2.gz	PGFSCRNXTUYMMS-SECBINFHSA-N	0	0	175.235	0.941	10	30		ACEERN
C#CCN[C@H]1CCn2ccnc21	307166249	345858411	/nfs/dbraw/zinc/85/84/11/345858411.db2.gz	ONZCVHIDLPDTFE-QMMMGPOBSA-N	0	0	161.208	0.551	10	30		ACEERN
C=CCNC(=O)Nc1csnn1	307166535	345858464	/nfs/dbraw/zinc/85/84/64/345858464.db2.gz	PEOQTQQJLBEWPU-UHFFFAOYSA-N	0	0	184.224	0.846	10	30		ACEERN
CC#CCN[C@H]1CCn2ccnc21	307166563	345858597	/nfs/dbraw/zinc/85/85/97/345858597.db2.gz	PGFSCRNXTUYMMS-VIFPVBQESA-N	0	0	175.235	0.941	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H]1CCC(=O)N[C@H]1C	307166794	345859028	/nfs/dbraw/zinc/85/90/28/345859028.db2.gz	PYUHIIQJZSZBIG-CIUDSAMLSA-N	0	0	180.251	0.265	10	30		ACEERN
C#CCCNC(=O)c1nc(C)ns1	307166780	345859061	/nfs/dbraw/zinc/85/90/61/345859061.db2.gz	PXABOJOPSUHWHT-UHFFFAOYSA-N	0	0	195.247	0.600	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H]1CCC(=O)N[C@@H]1C	307166795	345859119	/nfs/dbraw/zinc/85/91/19/345859119.db2.gz	PYUHIIQJZSZBIG-DJLDLDEBSA-N	0	0	180.251	0.265	10	30		ACEERN
C#C[C@H](C)[NH2+][C@H]1CCC(=O)N[C@@H]1C	307166797	345859260	/nfs/dbraw/zinc/85/92/60/345859260.db2.gz	PYUHIIQJZSZBIG-YIZRAAEISA-N	0	0	180.251	0.265	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H]1OC	307167037	345859270	/nfs/dbraw/zinc/85/92/70/345859270.db2.gz	QMUYVKAOZVRRGR-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#C[C@H](C)[NH2+][C@@H]1CCC(=O)N[C@H]1C	307166796	345859346	/nfs/dbraw/zinc/85/93/46/345859346.db2.gz	PYUHIIQJZSZBIG-XHNCKOQMSA-N	0	0	180.251	0.265	10	30		ACEERN
CONC(=O)CC1(C#N)CCC1	307167273	345859802	/nfs/dbraw/zinc/85/98/02/345859802.db2.gz	RBHXGXMHPFQQCN-UHFFFAOYSA-N	0	0	168.196	0.748	10	30		ACEERN
C#CC(=O)NC(C)(C)CF	307167170	345859988	/nfs/dbraw/zinc/85/99/88/345859988.db2.gz	QVPNXZVMENASNQ-UHFFFAOYSA-N	0	0	143.161	0.484	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@H](CC(N)=O)C1	307167714	345860358	/nfs/dbraw/zinc/86/03/58/345860358.db2.gz	SFIWIGBBRUOOPV-YUMQZZPRSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@H](C#N)N1CC[C@@H](CC(N)=O)C1	307167713	345860463	/nfs/dbraw/zinc/86/04/63/345860463.db2.gz	SFIWIGBBRUOOPV-SFYZADRCSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](C#N)N1CC[C@H](CC(N)=O)C1	307167712	345860533	/nfs/dbraw/zinc/86/05/33/345860533.db2.gz	SFIWIGBBRUOOPV-JGVFFNPUSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@H](C#N)N1CC[C@H](CC(N)=O)C1	307167711	345860543	/nfs/dbraw/zinc/86/05/43/345860543.db2.gz	SFIWIGBBRUOOPV-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
Cn1ccc([C@@H](O)CC#N)n1	307168680	345861052	/nfs/dbraw/zinc/86/10/52/345861052.db2.gz	VXJZOYRJOISSMN-ZETCQYMHSA-N	0	0	151.169	0.367	10	30		ACEERN
CNC(=O)c1sc(CC#N)nc1C	307168477	345861163	/nfs/dbraw/zinc/86/11/63/345861163.db2.gz	VDOQGIPQPPIRQZ-UHFFFAOYSA-N	0	0	195.247	0.877	10	30		ACEERN
Cn1ccc([C@H](O)CC#N)n1	307168679	345861247	/nfs/dbraw/zinc/86/12/47/345861247.db2.gz	VXJZOYRJOISSMN-SSDOTTSWSA-N	0	0	151.169	0.367	10	30		ACEERN
C=CC(=O)c1cn[nH]c1	307169040	345861836	/nfs/dbraw/zinc/86/18/36/345861836.db2.gz	WVEKLQBYTMVZGG-UHFFFAOYSA-N	0	0	122.127	0.778	10	30		ACEERN
Cn1cnc([C@H]2CO2)c1	307169860	345862104	/nfs/dbraw/zinc/86/21/04/345862104.db2.gz	ZFPKNUIBKLQJSG-ZCFIWIBFSA-N	0	0	124.143	0.491	10	30		ACEERN
Cn1cnc([C@@H]2CO2)c1	307169859	345862392	/nfs/dbraw/zinc/86/23/92/345862392.db2.gz	ZFPKNUIBKLQJSG-LURJTMIESA-N	0	0	124.143	0.491	10	30		ACEERN
C[C@@H](C#N)CNc1nccnc1N	307170309	345862755	/nfs/dbraw/zinc/86/27/55/345862755.db2.gz	GRIHMRUNDORXMT-LURJTMIESA-N	0	0	177.211	0.630	10	30		ACEERN
Cc1cocc1[C@H](O)C=O	307170468	345862853	/nfs/dbraw/zinc/86/28/53/345862853.db2.gz	ATINKWUAJNTQDD-SSDOTTSWSA-N	0	0	140.138	0.820	10	30		ACEERN
C#CCN(C)C(=O)N[C@@H]1C[C@H]1C	307169984	345862879	/nfs/dbraw/zinc/86/28/79/345862879.db2.gz	ZNKXYUHBVVJCJA-HTQZYQBOSA-N	0	0	166.224	0.669	10	30		ACEERN
Cc1cocc1[C@@H](O)C=O	307170471	345862982	/nfs/dbraw/zinc/86/29/82/345862982.db2.gz	ATINKWUAJNTQDD-ZETCQYMHSA-N	0	0	140.138	0.820	10	30		ACEERN
C#CC(C)(C)Nc1ncnc(N)n1	307171636	345863386	/nfs/dbraw/zinc/86/33/86/345863386.db2.gz	LYVIBXDKSXSABE-UHFFFAOYSA-N	0	0	177.211	0.278	10	30		ACEERN
O=C[C@@H](O)c1ccns1	307171019	345863579	/nfs/dbraw/zinc/86/35/79/345863579.db2.gz	AXFROZKLPTXPLP-SCSAIBSYSA-N	0	0	143.167	0.375	10	30		ACEERN
O=C[C@H](O)c1ccns1	307171017	345863581	/nfs/dbraw/zinc/86/35/81/345863581.db2.gz	AXFROZKLPTXPLP-BYPYZUCNSA-N	0	0	143.167	0.375	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCN[C@H]1C	307172412	345864100	/nfs/dbraw/zinc/86/41/00/345864100.db2.gz	MTXBFYPFHSAUMP-VHSXEESVSA-N	0	0	177.251	0.243	10	30		ACEERN
COc1cc([C@@H](N)C#N)sn1	307172073	345864228	/nfs/dbraw/zinc/86/42/28/345864228.db2.gz	MNFODEZURFOPBE-BYPYZUCNSA-N	0	0	169.209	0.675	10	30		ACEERN
COc1cc([C@H](N)C#N)sn1	307172074	345864236	/nfs/dbraw/zinc/86/42/36/345864236.db2.gz	MNFODEZURFOPBE-SCSAIBSYSA-N	0	0	169.209	0.675	10	30		ACEERN
C#CCN[C@@]1(C#N)CCCN[C@@H]1C	307172409	345864242	/nfs/dbraw/zinc/86/42/42/345864242.db2.gz	MTXBFYPFHSAUMP-NXEZZACHSA-N	0	0	177.251	0.243	10	30		ACEERN
C[C@H]1COCCN(C(=O)CS)C1	307171842	345864300	/nfs/dbraw/zinc/86/43/00/345864300.db2.gz	BOMMLTXZEJCYSC-SSDOTTSWSA-N	0	0	189.280	0.411	10	30		ACEERN
C#CCN[C@]1(C#N)CCCN[C@@H]1C	307172414	345864302	/nfs/dbraw/zinc/86/43/02/345864302.db2.gz	MTXBFYPFHSAUMP-ZJUUUORDSA-N	0	0	177.251	0.243	10	30		ACEERN
C#CCN[C@]1(C#N)CCCN[C@H]1C	307172411	345864361	/nfs/dbraw/zinc/86/43/61/345864361.db2.gz	MTXBFYPFHSAUMP-UWVGGRQHSA-N	0	0	177.251	0.243	10	30		ACEERN
C[C@@H]1COCCN(C(=O)CS)C1	307171848	345864437	/nfs/dbraw/zinc/86/44/37/345864437.db2.gz	BOMMLTXZEJCYSC-ZETCQYMHSA-N	0	0	189.280	0.411	10	30		ACEERN
CC#CCN1C(=O)CSC1=O	307173596	345864713	/nfs/dbraw/zinc/86/47/13/345864713.db2.gz	PESLOVBHHNJUDW-UHFFFAOYSA-N	0	0	169.205	0.705	10	30		ACEERN
N#CCCCN1C(=O)[C@@H]2CC[C@H]2C1=O	307173938	345865264	/nfs/dbraw/zinc/86/52/64/345865264.db2.gz	PPUDKPACRFKNEZ-HTQZYQBOSA-N	0	0	192.218	0.685	10	30		ACEERN
N#CCCCN1C(=O)[C@H]2CC[C@@H]2C1=O	307173939	345865292	/nfs/dbraw/zinc/86/52/92/345865292.db2.gz	PPUDKPACRFKNEZ-YUMQZZPRSA-N	0	0	192.218	0.685	10	30		ACEERN
C=C[C@@H](NC)c1cn(C)nn1	307176836	345867183	/nfs/dbraw/zinc/86/71/83/345867183.db2.gz	VUCZMRHTPBPLCL-ZCFIWIBFSA-N	0	0	152.201	0.262	10	30		ACEERN
O=C1C=C(NNC2CCCC2)NC1	307177384	345867221	/nfs/dbraw/zinc/86/72/21/345867221.db2.gz	HYJHYICMJQJWCU-UHFFFAOYSA-N	0	0	181.239	0.877	10	30		ACEERN
C=C[C@H](NC)c1cn(C)nn1	307176835	345867575	/nfs/dbraw/zinc/86/75/75/345867575.db2.gz	VUCZMRHTPBPLCL-LURJTMIESA-N	0	0	152.201	0.262	10	30		ACEERN
O=CC[C@@H](O)c1csnn1	307177799	345868047	/nfs/dbraw/zinc/86/80/47/345868047.db2.gz	XGRZTQWIZGAAAD-RXMQYKEDSA-N	0	0	158.182	0.161	10	30		ACEERN
O=CC[C@H](O)c1csnn1	307177800	345868049	/nfs/dbraw/zinc/86/80/49/345868049.db2.gz	XGRZTQWIZGAAAD-YFKPBYRVSA-N	0	0	158.182	0.161	10	30		ACEERN
N#CCCCn1ccncc1=O	307177504	345868060	/nfs/dbraw/zinc/86/80/60/345868060.db2.gz	WTZORRGSEWEIOW-UHFFFAOYSA-N	0	0	163.180	0.547	10	30		ACEERN
CCN[C@]1(C#N)CCCN[C@@H]1C	307178899	345868473	/nfs/dbraw/zinc/86/84/73/345868473.db2.gz	ZZGGEKMSTHGLNA-BDAKNGLRSA-N	0	0	167.256	0.630	10	30		ACEERN
CCN[C@@]1(C#N)CCCN[C@@H]1C	307178902	345868478	/nfs/dbraw/zinc/86/84/78/345868478.db2.gz	ZZGGEKMSTHGLNA-RKDXNWHRSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CCN[C@]1(C#N)COC(C)(C)C1	307178855	345868482	/nfs/dbraw/zinc/86/84/82/345868482.db2.gz	ZPRVIBFCAPJHOT-SNVBAGLBSA-N	0	0	178.235	0.670	10	30		ACEERN
CCN[C@@]1(C#N)CCCN[C@H]1C	307178900	345868484	/nfs/dbraw/zinc/86/84/84/345868484.db2.gz	ZZGGEKMSTHGLNA-DTWKUNHWSA-N	0	0	167.256	0.630	10	30		ACEERN
CCN[C@]1(C#N)CCCN[C@H]1C	307178901	345868570	/nfs/dbraw/zinc/86/85/70/345868570.db2.gz	ZZGGEKMSTHGLNA-IUCAKERBSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CCN[C@@]1(C#N)COC(C)(C)C1	307178854	345868632	/nfs/dbraw/zinc/86/86/32/345868632.db2.gz	ZPRVIBFCAPJHOT-JTQLQIEISA-N	0	0	178.235	0.670	10	30		ACEERN
CC#CCNC(=O)c1oncc1C	307179185	345868854	/nfs/dbraw/zinc/86/88/54/345868854.db2.gz	JZGNOJVUFHZRKQ-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
CC#CC(=O)NC[C@@H](C)SC	307179193	345869035	/nfs/dbraw/zinc/86/90/35/345869035.db2.gz	ICNDFMRPZPDKOS-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
CC#CC(=O)NC[C@H](C)SC	307179249	345869110	/nfs/dbraw/zinc/86/91/10/345869110.db2.gz	ICNDFMRPZPDKOS-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
N#Cc1nccc(=S)[nH]1	307179494	345869311	/nfs/dbraw/zinc/86/93/11/345869311.db2.gz	KKKCCDOMWSJNRN-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
COC(=O)c1ncc(F)cc1C#N	307180010	345869650	/nfs/dbraw/zinc/86/96/50/345869650.db2.gz	MXMOVSUWWXNTCW-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
COC(=O)c1c(N)cncc1C#N	307180030	345869942	/nfs/dbraw/zinc/86/99/42/345869942.db2.gz	MZQMNTNLXJKLAS-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CC[C@H](C)O1	307180431	345869970	/nfs/dbraw/zinc/86/99/70/345869970.db2.gz	JTYGPSQANJOFHU-VGMNWLOBSA-N	0	0	181.235	0.692	10	30		ACEERN
N#Cc1c(F)cc(F)cc1C(N)=O	307181266	345870271	/nfs/dbraw/zinc/87/02/71/345870271.db2.gz	QWVYAFWRRFYGFN-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
CO[C@@]1(C=O)CCOC[C@@H]1C	307181036	345870282	/nfs/dbraw/zinc/87/02/82/345870282.db2.gz	QOUNHJAQBXNSOO-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
C=C(CC)CNC=O	307180690	345870411	/nfs/dbraw/zinc/87/04/11/345870411.db2.gz	OWOGUAKOOFPARD-UHFFFAOYSA-N	0	0	113.160	0.699	10	30		ACEERN
CO[C@@]1(C=O)CCOC[C@H]1C	307181035	345870421	/nfs/dbraw/zinc/87/04/21/345870421.db2.gz	QOUNHJAQBXNSOO-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
C#CCNCc1cnc(C)o1	307181167	345870441	/nfs/dbraw/zinc/87/04/41/345870441.db2.gz	MOIVCBRGWQTOAA-UHFFFAOYSA-N	0	0	150.181	0.706	10	30		ACEERN
N#CCCNC(=O)Nc1cn[nH]c1	307180846	345870446	/nfs/dbraw/zinc/87/04/46/345870446.db2.gz	LUKISMNZVFODAM-UHFFFAOYSA-N	0	0	179.183	0.445	10	30		ACEERN
CO[C@]1(C=O)CCOC[C@H]1C	307181037	345870540	/nfs/dbraw/zinc/87/05/40/345870540.db2.gz	QOUNHJAQBXNSOO-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@]1(C=O)CCOC[C@@H]1C	307181038	345870573	/nfs/dbraw/zinc/87/05/73/345870573.db2.gz	QOUNHJAQBXNSOO-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
COC(=O)Cc1ncc(C#N)cc1F	307181492	345870935	/nfs/dbraw/zinc/87/09/35/345870935.db2.gz	RRISLFKXVGWUTQ-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
COC(=O)c1ccc(N)c(C#N)c1N	307182400	345871201	/nfs/dbraw/zinc/87/12/01/345871201.db2.gz	UZAABUORBNDKTJ-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
CN(CC#N)c1ccn(C)n1	307184214	345873242	/nfs/dbraw/zinc/87/32/42/345873242.db2.gz	BBAQTHMPEKEOBI-UHFFFAOYSA-N	0	0	150.185	0.380	10	30		ACEERN
Cc1ccnn1CC[C@H]1CO1	307184382	345873245	/nfs/dbraw/zinc/87/32/45/345873245.db2.gz	FGKPKSWYEKBDCO-QMMMGPOBSA-N	0	0	152.197	0.980	10	30		ACEERN
CC(C)NC(=NN)c1ccncn1	307185631	345873603	/nfs/dbraw/zinc/87/36/03/345873603.db2.gz	IZUVRYDRLFXECR-UHFFFAOYSA-N	0	0	179.227	0.095	10	30		ACEERN
C[C@H](O)C[C@]1(C#N)CCCCN1	307185440	345873665	/nfs/dbraw/zinc/87/36/65/345873665.db2.gz	IINFIHNEQMLYAS-IUCAKERBSA-N	0	0	168.240	0.793	10	30		ACEERN
C[C@@H](O)C[C@]1(C#N)CCCCN1	307185436	345873696	/nfs/dbraw/zinc/87/36/96/345873696.db2.gz	IINFIHNEQMLYAS-BDAKNGLRSA-N	0	0	168.240	0.793	10	30		ACEERN
Cc1cnccc1C(NC1CC1)=[NH+]N	307185470	345873701	/nfs/dbraw/zinc/87/37/01/345873701.db2.gz	SBMJCJIHXVFXPX-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
C[C@H]1CCN(CCC=O)C1=O	307185466	345873722	/nfs/dbraw/zinc/87/37/22/345873722.db2.gz	SAOUVXHZWATSBU-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@@H]1CCN(CCC=O)C1=O	307185464	345873732	/nfs/dbraw/zinc/87/37/32/345873732.db2.gz	SAOUVXHZWATSBU-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@H](O)C[C@@]1(C#N)CCCCN1	307185438	345873855	/nfs/dbraw/zinc/87/38/55/345873855.db2.gz	IINFIHNEQMLYAS-DTWKUNHWSA-N	0	0	168.240	0.793	10	30		ACEERN
CC(F)(F)CC(N)=[NH+]N	307185674	345873859	/nfs/dbraw/zinc/87/38/59/345873859.db2.gz	SLNVXOUENSXGEL-UHFFFAOYSA-N	0	0	137.133	0.263	10	30		ACEERN
C[C@@H](O)C[C@@]1(C#N)CCCCN1	307185442	345873879	/nfs/dbraw/zinc/87/38/79/345873879.db2.gz	IINFIHNEQMLYAS-RKDXNWHRSA-N	0	0	168.240	0.793	10	30		ACEERN
C#CCCC1(C(=O)[O-])C[NH2+]C1	307186389	345874220	/nfs/dbraw/zinc/87/42/20/345874220.db2.gz	UQDXVLNMIBUKSP-UHFFFAOYSA-N	0	0	153.181	0.074	10	30		ACEERN
COC(=O)c1cncc(N)c1C#N	307186890	345874255	/nfs/dbraw/zinc/87/42/55/345874255.db2.gz	NQSXNDZNVOMBGB-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C=C[C@H](C)NC(=O)C1COC1	307186671	345874285	/nfs/dbraw/zinc/87/42/85/345874285.db2.gz	UXFLNCSPYNNUBA-LURJTMIESA-N	0	0	155.197	0.324	10	30		ACEERN
C#Cc1cc(Cl)n[nH]c1=O	307187032	345874300	/nfs/dbraw/zinc/87/43/00/345874300.db2.gz	VGPHETSYVXCNAS-UHFFFAOYSA-N	0	0	154.556	0.405	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1COC1	307186672	345874495	/nfs/dbraw/zinc/87/44/95/345874495.db2.gz	UXFLNCSPYNNUBA-ZCFIWIBFSA-N	0	0	155.197	0.324	10	30		ACEERN
CCn1cnc(C#CCCO)c1	307187441	345874896	/nfs/dbraw/zinc/87/48/96/345874896.db2.gz	PDDROSVRUSMTFA-UHFFFAOYSA-N	0	0	164.208	0.637	10	30		ACEERN
C#CC(=O)NC1(C)CC1	307187821	345875074	/nfs/dbraw/zinc/87/50/74/345875074.db2.gz	WHLJUXHLBPANPD-UHFFFAOYSA-N	0	0	123.155	0.288	10	30		ACEERN
COC(=O)Cc1cc(C#N)cnc1N	307188446	345875538	/nfs/dbraw/zinc/87/55/38/345875538.db2.gz	RIHBGONJBVACRH-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CNC(=O)C#CC1CCC1	307188684	345875700	/nfs/dbraw/zinc/87/57/00/345875700.db2.gz	BRNIPSDTFRYKRB-UHFFFAOYSA-N	0	0	137.182	0.536	10	30		ACEERN
OCC#Cc1ccsn1	307189272	345876210	/nfs/dbraw/zinc/87/62/10/345876210.db2.gz	TXFXKNRDHLPQDP-UHFFFAOYSA-N	0	0	139.179	0.487	10	30		ACEERN
C[C@@H](C#N)OCCS	307191509	345877154	/nfs/dbraw/zinc/87/71/54/345877154.db2.gz	KMZQDFLAQPNLGT-YFKPBYRVSA-N	0	0	131.200	0.845	10	30		ACEERN
C[C@H](C#N)OCCS	307191508	345877305	/nfs/dbraw/zinc/87/73/05/345877305.db2.gz	KMZQDFLAQPNLGT-RXMQYKEDSA-N	0	0	131.200	0.845	10	30		ACEERN
CC#CCNC(=O)c1ccno1	307192327	345878047	/nfs/dbraw/zinc/87/80/47/345878047.db2.gz	LNPCEXQDQQHLAN-UHFFFAOYSA-N	0	0	164.164	0.428	10	30		ACEERN
COC1CN([C@@H](C)C#N)C1	307192661	345878412	/nfs/dbraw/zinc/87/84/12/345878412.db2.gz	MEWBMBDWOMEFRK-LURJTMIESA-N	0	0	140.186	0.229	10	30		ACEERN
COC1CN([C@H](C)C#N)C1	307192662	345878615	/nfs/dbraw/zinc/87/86/15/345878615.db2.gz	MEWBMBDWOMEFRK-ZCFIWIBFSA-N	0	0	140.186	0.229	10	30		ACEERN
C[C@@H](O)CNC(=O)C#CC1CCC1	307193630	345879109	/nfs/dbraw/zinc/87/91/09/345879109.db2.gz	OCXSJBKOYGYJBM-MRVPVSSYSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@H](O)CNC(=O)C#CC1CCC1	307193633	345879147	/nfs/dbraw/zinc/87/91/47/345879147.db2.gz	OCXSJBKOYGYJBM-QMMMGPOBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC[C@H](C)n1cnc(N)n1	307193673	345879224	/nfs/dbraw/zinc/87/92/24/345879224.db2.gz	HBKURAATIJZKRU-LURJTMIESA-N	0	0	150.185	0.445	10	30		ACEERN
C#CC[C@@H](C)n1cnc(N)n1	307193674	345879243	/nfs/dbraw/zinc/87/92/43/345879243.db2.gz	HBKURAATIJZKRU-ZCFIWIBFSA-N	0	0	150.185	0.445	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cc[nH]n1	307194380	345879874	/nfs/dbraw/zinc/87/98/74/345879874.db2.gz	PIQGOJGVUFQRNM-ZCFIWIBFSA-N	0	0	163.180	0.220	10	30		ACEERN
Cc1nnc(C[C@@H]2CO2)n1C	307194027	345879973	/nfs/dbraw/zinc/87/99/73/345879973.db2.gz	HTMTVGMIIKJEJF-ZCFIWIBFSA-N	0	0	153.185	0.065	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cc[nH]n1	307194379	345880134	/nfs/dbraw/zinc/88/01/34/345880134.db2.gz	PIQGOJGVUFQRNM-LURJTMIESA-N	0	0	163.180	0.220	10	30		ACEERN
Cc1nnc(C[C@H]2CO2)n1C	307194026	345880139	/nfs/dbraw/zinc/88/01/39/345880139.db2.gz	HTMTVGMIIKJEJF-LURJTMIESA-N	0	0	153.185	0.065	10	30		ACEERN
Cn1cc(C2=CCCC2=O)nn1	307193924	345880212	/nfs/dbraw/zinc/88/02/12/345880212.db2.gz	OLOCBLWZLUXYRS-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
CN1CCSC[C@@H]1C=O	307195251	345881294	/nfs/dbraw/zinc/88/12/94/345881294.db2.gz	QYGIIKWSHNUKFF-LURJTMIESA-N	0	0	145.227	0.233	10	30		ACEERN
CN1CCSC[C@H]1C=O	307195252	345881315	/nfs/dbraw/zinc/88/13/15/345881315.db2.gz	QYGIIKWSHNUKFF-ZCFIWIBFSA-N	0	0	145.227	0.233	10	30		ACEERN
CC=CC(=O)c1nncn1C	307233622	345910146	/nfs/dbraw/zinc/91/01/46/345910146.db2.gz	FCAULBKRZZKPIP-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
N#Cc1cnc(NCCF)cn1	307197846	345882873	/nfs/dbraw/zinc/88/28/73/345882873.db2.gz	SNDMADOCDUXUAG-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
C#CC(C)(C)NC(=O)C1=CCCO1	307197813	345883146	/nfs/dbraw/zinc/88/31/46/345883146.db2.gz	WRTIFJZFEZSAIE-UHFFFAOYSA-N	0	0	179.219	0.819	10	30		ACEERN
N#Cc1cc(N[C@@H]2C[C@H]2CO)ccn1	307198621	345883475	/nfs/dbraw/zinc/88/34/75/345883475.db2.gz	YALDPJKTEYCUQV-OIBJUYFYSA-N	0	0	189.218	0.746	10	30		ACEERN
Cc1nccn(CC[C@@H]2CO2)c1=O	307198642	345883932	/nfs/dbraw/zinc/88/39/32/345883932.db2.gz	YCMBVCIIGJRTEC-MRVPVSSYSA-N	0	0	180.207	0.341	10	30		ACEERN
Cc1nccn(CC[C@H]2CO2)c1=O	307198643	345883771	/nfs/dbraw/zinc/88/37/71/345883771.db2.gz	YCMBVCIIGJRTEC-QMMMGPOBSA-N	0	0	180.207	0.341	10	30		ACEERN
CCONc1cc(O)c[nH]1	307198743	345884338	/nfs/dbraw/zinc/88/43/38/345884338.db2.gz	YPJPIIMFMHDLLB-UHFFFAOYSA-N	0	0	142.158	0.382	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCC[C@@H]1OC	307199179	345884382	/nfs/dbraw/zinc/88/43/82/345884382.db2.gz	ZJWMMXKQMIULKP-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CC1(F)CNC1	307199006	345884526	/nfs/dbraw/zinc/88/45/26/345884526.db2.gz	YZLSMOZFIOJDHA-UHFFFAOYSA-N	0	0	113.135	0.321	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@H]1OC	307199180	345884712	/nfs/dbraw/zinc/88/47/12/345884712.db2.gz	ZJWMMXKQMIULKP-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CC(=O)N[C@H]1CCC[C@@H]1OC	307199181	345884778	/nfs/dbraw/zinc/88/47/78/345884778.db2.gz	ZJWMMXKQMIULKP-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@@H](C)N(C)C(N)=O	307200649	345885750	/nfs/dbraw/zinc/88/57/50/345885750.db2.gz	DLJMGHHGHNZBGA-RXMQYKEDSA-N	0	0	126.159	0.019	10	30		ACEERN
C#C[C@H](C)N(C)C(N)=O	307200655	345885791	/nfs/dbraw/zinc/88/57/91/345885791.db2.gz	DLJMGHHGHNZBGA-YFKPBYRVSA-N	0	0	126.159	0.019	10	30		ACEERN
C#CC(=O)N[C@@H]1CC=CCC1	307201336	345886253	/nfs/dbraw/zinc/88/62/53/345886253.db2.gz	CIYSVTXZNKYYNK-MRVPVSSYSA-N	0	0	149.193	0.845	10	30		ACEERN
C#CCNC(=O)c1nc(C)oc1C	307201968	345886530	/nfs/dbraw/zinc/88/65/30/345886530.db2.gz	FHDGSKKJFBLWEW-UHFFFAOYSA-N	0	0	178.191	0.654	10	30		ACEERN
C=CC[N@@H+](C)/C=C/C(=O)[O-]	307252986	345924624	/nfs/dbraw/zinc/92/46/24/345924624.db2.gz	UFWLJLVVQQCSOF-GQCTYLIASA-N	0	0	141.170	0.703	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCC[C@@H]1O	307202520	345886947	/nfs/dbraw/zinc/88/69/47/345886947.db2.gz	DJJQPELVOJNCDE-CSMHCCOUSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCC[C@@H]1O	307202539	345886980	/nfs/dbraw/zinc/88/69/80/345886980.db2.gz	DJJQPELVOJNCDE-PRJMDXOYSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCC[C@H]1O	307202529	345887063	/nfs/dbraw/zinc/88/70/63/345887063.db2.gz	DJJQPELVOJNCDE-GJMOJQLCSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCC[C@H]1O	307202509	345887245	/nfs/dbraw/zinc/88/72/45/345887245.db2.gz	DJJQPELVOJNCDE-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCNC(=O)C=C1CCC1	307203347	345887764	/nfs/dbraw/zinc/88/77/64/345887764.db2.gz	GYUJPFVXNRCVMA-UHFFFAOYSA-N	0	0	149.193	0.846	10	30		ACEERN
N#Cc1cc(N2CC(F)C2)ncn1	307203388	345887777	/nfs/dbraw/zinc/88/77/77/345887777.db2.gz	HCUIXAGQEZDQAK-UHFFFAOYSA-N	0	0	178.170	0.506	10	30		ACEERN
N#Cc1cnn(-c2cnc(N)cn2)c1	307203459	345887873	/nfs/dbraw/zinc/88/78/73/345887873.db2.gz	FLVAUCRKLANZDA-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
CC#CC(=O)Nc1c[nH]nc1C	307204197	345888345	/nfs/dbraw/zinc/88/83/45/345888345.db2.gz	FONCIQSZZIJTKO-UHFFFAOYSA-N	0	0	163.180	0.680	10	30		ACEERN
CC#CCC(=O)CN1CCC1	307204231	345888491	/nfs/dbraw/zinc/88/84/91/345888491.db2.gz	GCTJTAPRRCVQJX-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C#CCCNC(=O)Nc1cocn1	307205144	345889083	/nfs/dbraw/zinc/88/90/83/345889083.db2.gz	JILAAPVDRPAWQT-UHFFFAOYSA-N	0	0	179.179	0.819	10	30		ACEERN
N#Cc1cnccc1N1CC[C@H](O)C1	307205910	345889882	/nfs/dbraw/zinc/88/98/82/345889882.db2.gz	HZBKFOZJCMTRBT-VIFPVBQESA-N	0	0	189.218	0.524	10	30		ACEERN
CNC(=O)c1ccc(C#N)o1	307206833	345890754	/nfs/dbraw/zinc/89/07/54/345890754.db2.gz	LOWITDLCLWOTAY-UHFFFAOYSA-N	0	0	150.137	0.511	10	30		ACEERN
CC#CCn1cnc(C(N)=O)c1	307206382	345890760	/nfs/dbraw/zinc/89/07/60/345890760.db2.gz	KUVZXHQNHMQIPT-UHFFFAOYSA-N	0	0	163.180	0.005	10	30		ACEERN
Cc1cc(C(N)=[NH+]N)cs1	307207589	345891439	/nfs/dbraw/zinc/89/14/39/345891439.db2.gz	JLKLYFZDXFZDGC-UHFFFAOYSA-N	0	0	155.226	0.636	10	30		ACEERN
C#CCNC(=S)N[C@H](C)CF	307207793	345891502	/nfs/dbraw/zinc/89/15/02/345891502.db2.gz	IVYMABAOYBZFLY-ZCFIWIBFSA-N	0	0	174.244	0.442	10	30		ACEERN
C[C@@](N)(C#N)CN1C2CCC1CC2	307208385	345891923	/nfs/dbraw/zinc/89/19/23/345891923.db2.gz	JIZBSYVDXGERER-UDNWOFFPSA-N	0	0	179.267	0.854	10	30		ACEERN
C[C@](N)(C#N)CN1C2CCC1CC2	307208384	345892148	/nfs/dbraw/zinc/89/21/48/345892148.db2.gz	JIZBSYVDXGERER-RTBKNWGFSA-N	0	0	179.267	0.854	10	30		ACEERN
CC(C)(C=O)[N@@H+]1CC[C@@H](O)C1(C)C	307209397	345892618	/nfs/dbraw/zinc/89/26/18/345892618.db2.gz	KZNNNRYTNKSQHF-MRVPVSSYSA-N	0	0	185.267	0.809	10	30		ACEERN
CCN[C@@H](C#N)c1csnn1	307209415	345892629	/nfs/dbraw/zinc/89/26/29/345892629.db2.gz	PEFUNGYRHVYKJR-YFKPBYRVSA-N	0	0	168.225	0.712	10	30		ACEERN
CCN[C@H](C#N)c1csnn1	307209403	345892700	/nfs/dbraw/zinc/89/27/00/345892700.db2.gz	PEFUNGYRHVYKJR-RXMQYKEDSA-N	0	0	168.225	0.712	10	30		ACEERN
N#Cc1cnccc1N[C@@H]1C[C@H]1CO	307209603	345892723	/nfs/dbraw/zinc/89/27/23/345892723.db2.gz	PKFBYNBRMMADMD-OIBJUYFYSA-N	0	0	189.218	0.746	10	30		ACEERN
C#CC(=O)CCn1cccn1	307210257	345893469	/nfs/dbraw/zinc/89/34/69/345893469.db2.gz	MFQRRANRARNCSV-UHFFFAOYSA-N	0	0	148.165	0.476	10	30		ACEERN
N#CC1(CNC2CSC2)CC1	307211215	345893882	/nfs/dbraw/zinc/89/38/82/345893882.db2.gz	SIFLORRETJWMTJ-UHFFFAOYSA-N	0	0	168.265	0.995	10	30		ACEERN
Cc1[nH]c(=O)ccc1C(=O)NO	307211237	345894156	/nfs/dbraw/zinc/89/41/56/345894156.db2.gz	SLSDOHYYSUELRY-UHFFFAOYSA-N	0	0	168.152	0.215	10	30		ACEERN
C=CCON[C@@H](C#N)CC	307212074	345894538	/nfs/dbraw/zinc/89/45/38/345894538.db2.gz	OLHLTAICRUOBKV-SSDOTTSWSA-N	0	0	140.186	0.996	10	30		ACEERN
C[C@H]1CCNC(=O)[C@@H]1N[C@H](C)CC#N	307211745	345894723	/nfs/dbraw/zinc/89/47/23/345894723.db2.gz	UBRAAOUCXBMBFW-DJLDLDEBSA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@H]1CCNC(=O)[C@H]1N[C@H](C)CC#N	307211751	345894734	/nfs/dbraw/zinc/89/47/34/345894734.db2.gz	UBRAAOUCXBMBFW-YIZRAAEISA-N	0	0	195.266	0.403	10	30		ACEERN
C[C@H](CC#N)N[C@@H]1C(=O)NCC[C@H]1C	307211746	345895042	/nfs/dbraw/zinc/89/50/42/345895042.db2.gz	UBRAAOUCXBMBFW-HLTSFMKQSA-N	0	0	195.266	0.403	10	30		ACEERN
C=CCON[C@H](C#N)CC	307212075	345895094	/nfs/dbraw/zinc/89/50/94/345895094.db2.gz	OLHLTAICRUOBKV-ZETCQYMHSA-N	0	0	140.186	0.996	10	30		ACEERN
C[C@H]1[C@@H](O)CCCN1C(=O)CS	307214644	345895794	/nfs/dbraw/zinc/89/57/94/345895794.db2.gz	DKQJUGFYWUZADJ-BQBZGAKWSA-N	0	0	189.280	0.288	10	30		ACEERN
CC(C)(C#N)NC(=O)c1ccno1	307213706	345895796	/nfs/dbraw/zinc/89/57/96/345895796.db2.gz	YJIJXZGNHILMRQ-UHFFFAOYSA-N	0	0	179.179	0.707	10	30		ACEERN
C[C@@H]1[C@H](O)CCCN1C(=O)CS	307214649	345895799	/nfs/dbraw/zinc/89/57/99/345895799.db2.gz	DKQJUGFYWUZADJ-RNFRBKRXSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H]1[C@@H](O)CCCN1C(=O)CS	307214651	345896027	/nfs/dbraw/zinc/89/60/27/345896027.db2.gz	DKQJUGFYWUZADJ-RQJHMYQMSA-N	0	0	189.280	0.288	10	30		ACEERN
C#CC(=O)CN1CCCCC1	307214473	345896131	/nfs/dbraw/zinc/89/61/31/345896131.db2.gz	RRTHZFPFFOMVDT-UHFFFAOYSA-N	0	0	151.209	0.675	10	30		ACEERN
C[C@H]1[C@H](O)CCCN1C(=O)CS	307214646	345896226	/nfs/dbraw/zinc/89/62/26/345896226.db2.gz	DKQJUGFYWUZADJ-NKWVEPMBSA-N	0	0	189.280	0.288	10	30		ACEERN
CC#CC(=O)NC1CCS(=O)CC1	307213730	345896249	/nfs/dbraw/zinc/89/62/49/345896249.db2.gz	YKXVRRHXTJMACH-UHFFFAOYSA-N	0	0	199.275	0.037	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC[C@@H]1C	307214723	345896452	/nfs/dbraw/zinc/89/64/52/345896452.db2.gz	KQFYGQWCKXTKOZ-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=CCCCO1	307215243	345896455	/nfs/dbraw/zinc/89/64/55/345896455.db2.gz	LDALNEBFIHIHHG-SSDOTTSWSA-N	0	0	180.207	0.709	10	30		ACEERN
Cc1scc(C(N)=NN)c1C	307214911	345896521	/nfs/dbraw/zinc/89/65/21/345896521.db2.gz	RZFUDBXSVZVDKS-UHFFFAOYSA-N	0	0	169.253	0.944	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1N(C)CC=O	307215227	345896525	/nfs/dbraw/zinc/89/65/25/345896525.db2.gz	BCLDABWHQPEKBR-HRDYMLBCSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@@H]1C[C@H](N(C)CC=O)[C@@H](C)O1	307215226	345896564	/nfs/dbraw/zinc/89/65/64/345896564.db2.gz	BCLDABWHQPEKBR-HLTSFMKQSA-N	0	0	171.240	0.683	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@H]1C	307214726	345896605	/nfs/dbraw/zinc/89/66/05/345896605.db2.gz	KQFYGQWCKXTKOZ-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1N(C)CC=O	307215230	345896640	/nfs/dbraw/zinc/89/66/40/345896640.db2.gz	BCLDABWHQPEKBR-VGMNWLOBSA-N	0	0	171.240	0.683	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@@H]1C	307214730	345896679	/nfs/dbraw/zinc/89/66/79/345896679.db2.gz	KQFYGQWCKXTKOZ-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)CC=O)[C@@H](C)O1	307215229	345896730	/nfs/dbraw/zinc/89/67/30/345896730.db2.gz	BCLDABWHQPEKBR-IWSPIJDZSA-N	0	0	171.240	0.683	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC[C@H]1C	307214720	345896740	/nfs/dbraw/zinc/89/67/40/345896740.db2.gz	KQFYGQWCKXTKOZ-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCNC(=O)C#CC1CCC1	307215733	345897116	/nfs/dbraw/zinc/89/71/16/345897116.db2.gz	LIASSMWPVQRZJL-UHFFFAOYSA-N	0	0	161.204	0.539	10	30		ACEERN
C=CCNC(=O)N1CCCN1	307216676	345897849	/nfs/dbraw/zinc/89/78/49/345897849.db2.gz	UDJXXNOOGPLSBK-UHFFFAOYSA-N	0	0	155.201	0.092	10	30		ACEERN
C#CC(=O)N1CC[C@H](CO)C[C@@H]1C	307216319	345898021	/nfs/dbraw/zinc/89/80/21/345898021.db2.gz	BRYOWFSBCAQNCC-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
CCN(O)C(=O)c1csc(N)n1	307217277	345898507	/nfs/dbraw/zinc/89/85/07/345898507.db2.gz	UQNISPZSXZKRBK-UHFFFAOYSA-N	0	0	187.224	0.577	10	30		ACEERN
CNC(=O)N[C@H]1CC[C@@H](C#N)C1	307218544	345898796	/nfs/dbraw/zinc/89/87/96/345898796.db2.gz	NHCMBJYTYYZKMV-RQJHMYQMSA-N	0	0	167.212	0.608	10	30		ACEERN
CC(C)[S@@](=O)Nc1n[nH]cc1C#N	307218575	345898823	/nfs/dbraw/zinc/89/88/23/345898823.db2.gz	NKSIQAAZMHAUJY-CYBMUJFWSA-N	0	0	198.251	0.765	10	30		ACEERN
N/N=C1/C(=O)Nc2c(F)cccc21	307218239	345898929	/nfs/dbraw/zinc/89/89/29/345898929.db2.gz	NGGOSHXGMCSBQT-UHFFFAOYSA-N	0	0	179.154	0.441	10	30		ACEERN
CNC(=O)N[C@H]1CC[C@H](C#N)C1	307218266	345899095	/nfs/dbraw/zinc/89/90/95/345899095.db2.gz	NHCMBJYTYYZKMV-BQBZGAKWSA-N	0	0	167.212	0.608	10	30		ACEERN
CC(C)[S@](=O)Nc1n[nH]cc1C#N	307218576	345899142	/nfs/dbraw/zinc/89/91/42/345899142.db2.gz	NKSIQAAZMHAUJY-ZDUSSCGKSA-N	0	0	198.251	0.765	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCO1	307219357	345899405	/nfs/dbraw/zinc/89/94/05/345899405.db2.gz	HCWNITFVCXMYDU-LURJTMIESA-N	0	0	141.170	0.078	10	30		ACEERN
C=CCNC(=O)[C@H]1CCO1	307219358	345899499	/nfs/dbraw/zinc/89/94/99/345899499.db2.gz	HCWNITFVCXMYDU-ZCFIWIBFSA-N	0	0	141.170	0.078	10	30		ACEERN
C#C[C@@H](NN)C(C)(F)F	307222678	345901625	/nfs/dbraw/zinc/90/16/25/345901625.db2.gz	ZCPDDOVTIUYXAW-SCSAIBSYSA-N	0	0	134.129	0.107	10	30		ACEERN
CC(C)(C#N)c1nnc(N)s1	307223132	345901502	/nfs/dbraw/zinc/90/15/02/345901502.db2.gz	RIKQUHJLXFETCP-UHFFFAOYSA-N	0	0	168.225	0.921	10	30		ACEERN
C#C[C@H](NN)C(C)(F)F	307222676	345901656	/nfs/dbraw/zinc/90/16/56/345901656.db2.gz	ZCPDDOVTIUYXAW-BYPYZUCNSA-N	0	0	134.129	0.107	10	30		ACEERN
CC1=CC=C/C(=N/O)C1=O	307221986	345901657	/nfs/dbraw/zinc/90/16/57/345901657.db2.gz	QICWJUATXMUPMJ-VURMDHGXSA-N	0	0	137.138	0.902	10	30		ACEERN
C[C@H](C#N)NC(=O)CC1(C#N)CC1	307222862	345901663	/nfs/dbraw/zinc/90/16/63/345901663.db2.gz	ZDQVMKVCPIITIK-SSDOTTSWSA-N	0	0	177.207	0.709	10	30		ACEERN
C#CCCCn1cnc(N)n1	307222900	345901671	/nfs/dbraw/zinc/90/16/71/345901671.db2.gz	ZFCKBWUUIWZVFK-UHFFFAOYSA-N	0	0	150.185	0.274	10	30		ACEERN
C#CCC(=O)Cn1cccn1	307223426	345902359	/nfs/dbraw/zinc/90/23/59/345902359.db2.gz	KDCYICRRTZVQCZ-UHFFFAOYSA-N	0	0	148.165	0.476	10	30		ACEERN
CO/N=C(/C)c1ccc(=O)[nH]n1	307223643	345902459	/nfs/dbraw/zinc/90/24/59/345902459.db2.gz	RWPQSUTYHOHNBA-YHYXMXQVSA-N	0	0	167.168	0.140	10	30		ACEERN
O=C1CCCN1/N=C/c1ncc[nH]1	307224938	345902759	/nfs/dbraw/zinc/90/27/59/345902759.db2.gz	SZBRIMFIJPFFIP-IZZDOVSWSA-N	0	0	178.195	0.366	10	30		ACEERN
C=CCC(=O)N1Cc2c[nH]nc2C1	307224744	345902785	/nfs/dbraw/zinc/90/27/85/345902785.db2.gz	SWWUWVALBBNZBS-UHFFFAOYSA-N	0	0	177.207	0.828	10	30		ACEERN
C[C@H]1CCN(C(=O)C/C(N)=N/O)[C@@H]1C	307225186	345903325	/nfs/dbraw/zinc/90/33/25/345903325.db2.gz	CQDPRKSTFXJDRQ-NKWVEPMBSA-N	0	0	199.254	0.380	10	30		ACEERN
C[C@@H]1CCN(C(=O)C/C(N)=N/O)[C@@H]1C	307225187	345903393	/nfs/dbraw/zinc/90/33/93/345903393.db2.gz	CQDPRKSTFXJDRQ-RNFRBKRXSA-N	0	0	199.254	0.380	10	30		ACEERN
C[C@H]1[C@H](C)CCN1C(=O)C/C(N)=N/O	307225188	345903434	/nfs/dbraw/zinc/90/34/34/345903434.db2.gz	CQDPRKSTFXJDRQ-RQJHMYQMSA-N	0	0	199.254	0.380	10	30		ACEERN
C#CC(=O)NC(C)(C)CC	307224982	345903451	/nfs/dbraw/zinc/90/34/51/345903451.db2.gz	TXTPTVAXCYQNLA-UHFFFAOYSA-N	0	0	139.198	0.924	10	30		ACEERN
COC1CN(c2cccnc2C#N)C1	307226559	345904256	/nfs/dbraw/zinc/90/42/56/345904256.db2.gz	GAUSUKLYRUAVDV-UHFFFAOYSA-N	0	0	189.218	0.788	10	30		ACEERN
N#Cc1c(F)ccc(C(N)=O)c1F	307227189	345904679	/nfs/dbraw/zinc/90/46/79/345904679.db2.gz	GVHRRMNAGLSGPA-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#Cc1cc(OC)nc(N)n1	307226977	345904860	/nfs/dbraw/zinc/90/48/60/345904860.db2.gz	WEHMLUQHSXHINM-UHFFFAOYSA-N	0	0	149.153	0.049	10	30		ACEERN
N#Cc1cnccc1NC(N)=O	307227598	345905424	/nfs/dbraw/zinc/90/54/24/345905424.db2.gz	WYKJMBDOMLJMCY-UHFFFAOYSA-N	0	0	162.152	0.444	10	30		ACEERN
N#Cc1nccn1Cc1cn[nH]c1	307228200	345905447	/nfs/dbraw/zinc/90/54/47/345905447.db2.gz	GYGSUHQCTIMZQG-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
COc1ccc(C#CCO)nc1	307228585	345905881	/nfs/dbraw/zinc/90/58/81/345905881.db2.gz	JEXCHBPGBIIXPN-UHFFFAOYSA-N	0	0	163.176	0.434	10	30		ACEERN
C#CCN(C)c1ncc(F)cc1N	307230927	345907923	/nfs/dbraw/zinc/90/79/23/345907923.db2.gz	OBVCQKHIMWDHPQ-UHFFFAOYSA-N	0	0	179.198	0.872	10	30		ACEERN
C#CCONC(=O)c1cnc(C)cn1	307231991	345909162	/nfs/dbraw/zinc/90/91/62/345909162.db2.gz	BSTRGFOZNNDARA-UHFFFAOYSA-N	0	0	191.190	0.080	10	30		ACEERN
CC[C@H](O)Cn1cc(C#N)cn1	307232177	345909206	/nfs/dbraw/zinc/90/92/06/345909206.db2.gz	CFFKVHSGUZQKEM-QMMMGPOBSA-N	0	0	165.196	0.526	10	30		ACEERN
CC1CN(c2cnc(C#N)cn2)C1	307232923	345909701	/nfs/dbraw/zinc/90/97/01/345909701.db2.gz	CFBNOCIMHSBBJX-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
C#CCON[C@@H]1CCC[C@H]1O	307233075	345910130	/nfs/dbraw/zinc/91/01/30/345910130.db2.gz	DDGIPYNEEOFLAD-HTQZYQBOSA-N	0	0	155.197	0.054	10	30		ACEERN
Cn1cnnc1C1=CCCC1=O	307235793	345912046	/nfs/dbraw/zinc/91/20/46/345912046.db2.gz	FSXOAKZNYRLQMD-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
CC(C)n1cc([C@H]2CO2)nn1	307236174	345912443	/nfs/dbraw/zinc/91/24/43/345912443.db2.gz	GYSLRWPAHKTZIK-SSDOTTSWSA-N	0	0	153.185	0.930	10	30		ACEERN
N#CCCn1nccc1[N+](=O)[O-]	307236176	345912642	/nfs/dbraw/zinc/91/26/42/345912642.db2.gz	GYWNRQBWJRCGNR-UHFFFAOYSA-N	0	0	166.140	0.705	10	30		ACEERN
Cc1ccnc(CN/C(N)=N/O)c1	307237453	345913597	/nfs/dbraw/zinc/91/35/97/345913597.db2.gz	XKKYAHKXKYVHMC-UHFFFAOYSA-N	0	0	180.211	0.184	10	30		ACEERN
C[C@@H]1[NH2+]CCC[C@@]1(C#N)N(C)C	307238375	345913998	/nfs/dbraw/zinc/91/39/98/345913998.db2.gz	FNBDZGLIHKJPME-IUCAKERBSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@@H]1[NH2+]CCC[C@]1(C#N)N(C)C	307238373	345914035	/nfs/dbraw/zinc/91/40/35/345914035.db2.gz	FNBDZGLIHKJPME-DTWKUNHWSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@H]1[NH2+]CCC[C@@]1(C#N)N(C)C	307238371	345914121	/nfs/dbraw/zinc/91/41/21/345914121.db2.gz	FNBDZGLIHKJPME-BDAKNGLRSA-N	0	0	167.256	0.582	10	30		ACEERN
C[C@H]1[NH2+]CCC[C@]1(C#N)N(C)C	307238376	345914264	/nfs/dbraw/zinc/91/42/64/345914264.db2.gz	FNBDZGLIHKJPME-RKDXNWHRSA-N	0	0	167.256	0.582	10	30		ACEERN
N/C(=N/O)N[C@H]1CCCCC1(F)F	307239182	345914746	/nfs/dbraw/zinc/91/47/46/345914746.db2.gz	GCANJDPKBOBICN-YFKPBYRVSA-N	0	0	193.197	0.858	10	30		ACEERN
N/C(=N/O)N[C@@H]1CCCCC1(F)F	307239181	345914776	/nfs/dbraw/zinc/91/47/76/345914776.db2.gz	GCANJDPKBOBICN-RXMQYKEDSA-N	0	0	193.197	0.858	10	30		ACEERN
CC/C=C/C(=O)c1nnn(C)n1	307241999	345916571	/nfs/dbraw/zinc/91/65/71/345916571.db2.gz	JDLAFEPSTXVLEK-SNAWJCMRSA-N	0	0	166.184	0.359	10	30		ACEERN
CC[C@@H]1NC[C@H](C#N)O[C@H]1C	307243552	345917649	/nfs/dbraw/zinc/91/76/49/345917649.db2.gz	SYCHOAXHRNWTNM-FXQIFTODSA-N	0	0	154.213	0.665	10	30		ACEERN
CC[C@@H]1NC[C@@H](C#N)O[C@@H]1C	307243553	345917764	/nfs/dbraw/zinc/91/77/64/345917764.db2.gz	SYCHOAXHRNWTNM-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
CC[C@@H]1NC[C@H](C#N)O[C@@H]1C	307243551	345917772	/nfs/dbraw/zinc/91/77/72/345917772.db2.gz	SYCHOAXHRNWTNM-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H](C)CCO1	307243874	345917799	/nfs/dbraw/zinc/91/77/99/345917799.db2.gz	KRIURJUXLFMESD-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
Cn1nnc(C2=CC(=O)CCC2)n1	307244873	345918839	/nfs/dbraw/zinc/91/88/39/345918839.db2.gz	LSPBFLHTWOQUAV-UHFFFAOYSA-N	0	0	178.195	0.347	10	30		ACEERN
CN/N=C1/COc2cc(O)ccc21	307245506	345918844	/nfs/dbraw/zinc/91/88/44/345918844.db2.gz	WEYUCSWDDCLUDC-FLIBITNWSA-N	0	0	178.191	0.708	10	30		ACEERN
CC(C)(C=O)N1CCS(=O)CC1	307245348	345918955	/nfs/dbraw/zinc/91/89/55/345918955.db2.gz	VRYNQBMVGLUTTR-UHFFFAOYSA-N	0	0	189.280	0.028	10	30		ACEERN
C[C@H]1OCCN(C[C@@H]2CO2)[C@@H]1C	307246377	345919160	/nfs/dbraw/zinc/91/91/60/345919160.db2.gz	XWJLJFXXYNHTGI-IWSPIJDZSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@@H]1OCCN(C[C@@H]2CO2)[C@@H]1C	307246376	345919221	/nfs/dbraw/zinc/91/92/21/345919221.db2.gz	XWJLJFXXYNHTGI-HRDYMLBCSA-N	0	0	171.240	0.494	10	30		ACEERN
C[C@@H]1OCCN(C[C@@H]2CO2)[C@H]1C	307246378	345919270	/nfs/dbraw/zinc/91/92/70/345919270.db2.gz	XWJLJFXXYNHTGI-XHNCKOQMSA-N	0	0	171.240	0.494	10	30		ACEERN
C#C[C@H](C)NCc1cnns1	307246231	345919299	/nfs/dbraw/zinc/91/92/99/345919299.db2.gz	XRZANWVHZCORQL-LURJTMIESA-N	0	0	167.237	0.649	10	30		ACEERN
C[C@H]1[C@@H](C)OCCN1C[C@@H]1CO1	307246375	345919312	/nfs/dbraw/zinc/91/93/12/345919312.db2.gz	XWJLJFXXYNHTGI-DJLDLDEBSA-N	0	0	171.240	0.494	10	30		ACEERN
C#C[C@@H](C)NCc1cnns1	307246327	345919404	/nfs/dbraw/zinc/91/94/04/345919404.db2.gz	XRZANWVHZCORQL-ZCFIWIBFSA-N	0	0	167.237	0.649	10	30		ACEERN
C#CC(=O)CCn1ccnc1	307247150	345919859	/nfs/dbraw/zinc/91/98/59/345919859.db2.gz	ZKDWSACWUUBMGN-UHFFFAOYSA-N	0	0	148.165	0.476	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H]1CCO1	307247449	345920359	/nfs/dbraw/zinc/92/03/59/345920359.db2.gz	DKWKKWZJUQCFAP-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NCCO)[C@@H](C)O1	307247826	345920313	/nfs/dbraw/zinc/92/03/13/345920313.db2.gz	MYIXCYUSPXTDAX-IWSPIJDZSA-N	0	0	184.239	0.028	10	30		ACEERN
N#CCNc1cc(Cl)nc(N)n1	307247703	345920330	/nfs/dbraw/zinc/92/03/30/345920330.db2.gz	HWEZJASNDXBWFB-UHFFFAOYSA-N	0	0	183.602	0.648	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@]1(C#N)NCCO	307247825	345920358	/nfs/dbraw/zinc/92/03/58/345920358.db2.gz	MYIXCYUSPXTDAX-HRDYMLBCSA-N	0	0	184.239	0.028	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@]1(C#N)NCCO	307247827	345920376	/nfs/dbraw/zinc/92/03/76/345920376.db2.gz	MYIXCYUSPXTDAX-VGMNWLOBSA-N	0	0	184.239	0.028	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NCCO)[C@@H](C)O1	307247824	345920417	/nfs/dbraw/zinc/92/04/17/345920417.db2.gz	MYIXCYUSPXTDAX-HLTSFMKQSA-N	0	0	184.239	0.028	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1NCCO[C@@H]1C	307247450	345920419	/nfs/dbraw/zinc/92/04/19/345920419.db2.gz	MSHBUPDXPQUFIN-HLTSFMKQSA-N	0	0	198.266	0.054	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H]1CCO1	307247457	345920509	/nfs/dbraw/zinc/92/05/09/345920509.db2.gz	DKWKKWZJUQCFAP-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
COC(=O)Cc1cnc(N)cc1C#N	307248076	345920990	/nfs/dbraw/zinc/92/09/90/345920990.db2.gz	AMUKLTIOSHQILJ-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C#CCO[N-]C(=O)C1([NH3+])CCCCC1	307248999	345921356	/nfs/dbraw/zinc/92/13/56/345921356.db2.gz	ISBLERVBGZWWQZ-UHFFFAOYSA-N	0	0	196.250	0.329	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@H](C)[C@H](O)C1	307250691	345922523	/nfs/dbraw/zinc/92/25/23/345922523.db2.gz	MHGIXEDQOXEVRN-LYFYHCNISA-N	0	0	189.280	0.144	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@@H](O)[C@H](C)C1	307250690	345922579	/nfs/dbraw/zinc/92/25/79/345922579.db2.gz	MHGIXEDQOXEVRN-DSYKOEDSSA-N	0	0	189.280	0.144	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@@H](C)[C@@H](O)C1	307250692	345922721	/nfs/dbraw/zinc/92/27/21/345922721.db2.gz	MHGIXEDQOXEVRN-VQVTYTSYSA-N	0	0	189.280	0.144	10	30		ACEERN
C[C@H](S)C(=O)N1C[C@H](C)[C@@H](O)C1	307250689	345922792	/nfs/dbraw/zinc/92/27/92/345922792.db2.gz	MHGIXEDQOXEVRN-ACZMJKKPSA-N	0	0	189.280	0.144	10	30		ACEERN
CNC(=S)NN=Cc1n[nH]cc1C	307252596	345924176	/nfs/dbraw/zinc/92/41/76/345924176.db2.gz	SOVIUCXMAWJKBT-ONNFQVAWSA-N	0	0	197.267	0.146	10	30		ACEERN
CC(C)(C)NN=C1COC1	307252883	345924519	/nfs/dbraw/zinc/92/45/19/345924519.db2.gz	UBICVIKDSQQYDD-UHFFFAOYSA-N	0	0	142.202	0.761	10	30		ACEERN
C1COC[C@@H](NN=C2COC2)C1	307253002	345924525	/nfs/dbraw/zinc/92/45/25/345924525.db2.gz	UHGCDJDHYLORBT-ZETCQYMHSA-N	0	0	170.212	0.141	10	30		ACEERN
C1COC[C@H](NN=C2COC2)C1	307253001	345924653	/nfs/dbraw/zinc/92/46/53/345924653.db2.gz	UHGCDJDHYLORBT-SSDOTTSWSA-N	0	0	170.212	0.141	10	30		ACEERN
CNC(NN)=C1CC(F)(F)C1	307254314	345925470	/nfs/dbraw/zinc/92/54/70/345925470.db2.gz	XKYBLCOYLPVMCX-UHFFFAOYSA-N	0	0	163.171	0.523	10	30		ACEERN
C=CC(=O)c1nncn1C	307254041	345925497	/nfs/dbraw/zinc/92/54/97/345925497.db2.gz	WREQWWKDQCIIBE-UHFFFAOYSA-N	0	0	137.142	0.184	10	30		ACEERN
COCCn1c(C)c(C#N)ccc1=O	307254144	345925517	/nfs/dbraw/zinc/92/55/17/345925517.db2.gz	WZDASUQIVZUZJF-UHFFFAOYSA-N	0	0	192.218	0.675	10	30		ACEERN
Cn1ccnc1NC(=O)C1(C#N)CC1	307254241	345925534	/nfs/dbraw/zinc/92/55/34/345925534.db2.gz	XFCFCYJULUUAKI-UHFFFAOYSA-N	0	0	190.206	0.662	10	30		ACEERN
CCCNC(=S)NN=C1COC1	307254076	345925607	/nfs/dbraw/zinc/92/56/07/345925607.db2.gz	WTYUQCIONVYENU-UHFFFAOYSA-N	0	0	187.268	0.247	10	30		ACEERN
C[C@H]1CCC[C@@]1(C#N)c1nnnn1C	307253911	345925712	/nfs/dbraw/zinc/92/57/12/345925712.db2.gz	WJPZEEALNYSOLN-CBAPKCEASA-N	0	0	191.238	0.791	10	30		ACEERN
C[C@H]1CCC[C@]1(C#N)c1nnnn1C	307253912	345925763	/nfs/dbraw/zinc/92/57/63/345925763.db2.gz	WJPZEEALNYSOLN-IONNQARKSA-N	0	0	191.238	0.791	10	30		ACEERN
C[C@@H]1CCC[C@]1(C#N)c1nnnn1C	307253913	345925772	/nfs/dbraw/zinc/92/57/72/345925772.db2.gz	WJPZEEALNYSOLN-VXNVDRBHSA-N	0	0	191.238	0.791	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1N(C)C(=O)CC#N	307254706	345926104	/nfs/dbraw/zinc/92/61/04/345926104.db2.gz	YFWFDYPNVKYOAO-HRDYMLBCSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1N(C)C(=O)CC#N	307254708	345926177	/nfs/dbraw/zinc/92/61/77/345926177.db2.gz	YFWFDYPNVKYOAO-VGMNWLOBSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)C(=O)CC#N)[C@@H](C)O1	307254707	345926226	/nfs/dbraw/zinc/92/62/26/345926226.db2.gz	YFWFDYPNVKYOAO-IWSPIJDZSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H]1C[C@H](N(C)C(=O)CC#N)[C@@H](C)O1	307254705	345926240	/nfs/dbraw/zinc/92/62/40/345926240.db2.gz	YFWFDYPNVKYOAO-HLTSFMKQSA-N	0	0	196.250	0.924	10	30		ACEERN
C#CCOC(=O)N1CCC[C@H](O)[C@H]1C	307255486	345927324	/nfs/dbraw/zinc/92/73/24/345927324.db2.gz	ZKAKRDXMRFPELO-BDAKNGLRSA-N	0	0	197.234	0.601	10	30		ACEERN
CN[C@]1(C#N)C[C@H](C)O[C@@H]1C	307255771	345927366	/nfs/dbraw/zinc/92/73/66/345927366.db2.gz	ZVDYZPAXSCKVIC-RNJXMRFFSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ccncc1	307256300	345928018	/nfs/dbraw/zinc/92/80/18/345928018.db2.gz	DRSIIYHWUJXUCG-MRVPVSSYSA-N	0	0	174.203	0.892	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ccncc1	307256303	345928062	/nfs/dbraw/zinc/92/80/62/345928062.db2.gz	DRSIIYHWUJXUCG-QMMMGPOBSA-N	0	0	174.203	0.892	10	30		ACEERN
N#Cc1ccccc1NC(N)=NN	307257043	345928672	/nfs/dbraw/zinc/92/86/72/345928672.db2.gz	ATSAAUBJEQTHRP-UHFFFAOYSA-N	0	0	175.195	0.159	10	30		ACEERN
C[C@@H]1CCN1c1cnc(C#N)cn1	307259521	345930236	/nfs/dbraw/zinc/93/02/36/345930236.db2.gz	GONKQMGCFZBBNZ-SSDOTTSWSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H]1CCN1c1cnc(C#N)cn1	307259522	345930357	/nfs/dbraw/zinc/93/03/57/345930357.db2.gz	GONKQMGCFZBBNZ-ZETCQYMHSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H](O)C(=O)N[C@H]1CC[C@H](C#N)C1	307261086	345931385	/nfs/dbraw/zinc/93/13/85/345931385.db2.gz	OSMOCOTYVXHZDO-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
C=C(C)C1(O)COCCOC1	307261157	345931495	/nfs/dbraw/zinc/93/14/95/345931495.db2.gz	USCPXUDAIVQHJZ-UHFFFAOYSA-N	0	0	158.197	0.340	10	30		ACEERN
C[C@H](O)C(=O)N[C@@H]1CC[C@@H](C#N)C1	307261088	345931500	/nfs/dbraw/zinc/93/15/00/345931500.db2.gz	OSMOCOTYVXHZDO-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](O)C(=O)N[C@H]1CC[C@@H](C#N)C1	307261087	345931511	/nfs/dbraw/zinc/93/15/11/345931511.db2.gz	OSMOCOTYVXHZDO-RNJXMRFFSA-N	0	0	182.223	0.176	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1cc(N)on1	307261676	345931843	/nfs/dbraw/zinc/93/18/43/345931843.db2.gz	QHEQSMMFQGGWDS-RXMQYKEDSA-N	0	0	179.179	0.008	10	30		ACEERN
C#CC(=O)NCc1ccc(=O)[nH]c1	307262088	345932013	/nfs/dbraw/zinc/93/20/13/345932013.db2.gz	RCTOPQDFQHZMBM-UHFFFAOYSA-N	0	0	176.175	0.037	10	30		ACEERN
C#C[C@H](C)NC(=O)c1cc(N)on1	307261678	345932202	/nfs/dbraw/zinc/93/22/02/345932202.db2.gz	QHEQSMMFQGGWDS-YFKPBYRVSA-N	0	0	179.179	0.008	10	30		ACEERN
NN=C(N)c1ccc2c(n1)CCC2	307263408	345933200	/nfs/dbraw/zinc/93/32/00/345933200.db2.gz	YKLDPVLEYZUQBW-UHFFFAOYSA-N	0	0	176.223	0.149	10	30		ACEERN
COC1CC2(CC[C@@H](C=O)O2)C1	307264225	345933667	/nfs/dbraw/zinc/93/36/67/345933667.db2.gz	BIUHHSSPYPTUQD-UEJVZZJDSA-N	0	0	170.208	0.912	10	30		ACEERN
C[C@](N)(C#N)[C@H]1CCCO1	307264028	345933685	/nfs/dbraw/zinc/93/36/85/345933685.db2.gz	WOXDLAKSGYCASS-RQJHMYQMSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1C[C@@H](C)O[C@H]1C	307263963	345933745	/nfs/dbraw/zinc/93/37/45/345933745.db2.gz	ZNNVFHJYHGZFJR-KZVJFYERSA-N	0	0	196.250	0.828	10	30		ACEERN
COC1CC2(CC[C@H](C=O)O2)C1	307264224	345933801	/nfs/dbraw/zinc/93/38/01/345933801.db2.gz	BIUHHSSPYPTUQD-AFPNSQJFSA-N	0	0	170.208	0.912	10	30		ACEERN
C[C@@](N)(C#N)[C@H]1CCCO1	307264027	345933828	/nfs/dbraw/zinc/93/38/28/345933828.db2.gz	WOXDLAKSGYCASS-RNFRBKRXSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@](N)(C#N)[C@@H]1CCCO1	307264026	345933855	/nfs/dbraw/zinc/93/38/55/345933855.db2.gz	WOXDLAKSGYCASS-NKWVEPMBSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1NC(=O)[C@H](C)C#N	307263961	345933863	/nfs/dbraw/zinc/93/38/63/345933863.db2.gz	ZNNVFHJYHGZFJR-HXFLIBJXSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)[C@H](C)C#N)[C@@H](C)O1	307263960	345933922	/nfs/dbraw/zinc/93/39/22/345933922.db2.gz	ZNNVFHJYHGZFJR-BGZDPUMWSA-N	0	0	196.250	0.828	10	30		ACEERN
Cc1cc(N)cc(/C(N)=N/O)c1	307264231	345933956	/nfs/dbraw/zinc/93/39/56/345933956.db2.gz	FGGFEMVXMGOFBC-UHFFFAOYSA-N	0	0	165.196	0.672	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1C[C@@H](C)O[C@@H]1C	307263962	345933970	/nfs/dbraw/zinc/93/39/70/345933970.db2.gz	ZNNVFHJYHGZFJR-KDXUFGMBSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@](N)(C#N)[C@@H]1CCCO1	307264025	345934065	/nfs/dbraw/zinc/93/40/65/345934065.db2.gz	WOXDLAKSGYCASS-BQBZGAKWSA-N	0	0	140.186	0.406	10	30		ACEERN
COc1ccncc1[C@@H](O)C=O	307265068	345934355	/nfs/dbraw/zinc/93/43/55/345934355.db2.gz	XRIZXMOTHOUWKX-ZETCQYMHSA-N	0	0	167.164	0.323	10	30		ACEERN
CSc1cc(/C(N)=N/O)nc(C)n1	307265360	345934424	/nfs/dbraw/zinc/93/44/24/345934424.db2.gz	FYIYFLMKFTWMLO-UHFFFAOYSA-N	0	0	198.251	0.601	10	30		ACEERN
C#CCON1CCC(=O)CC1	307265644	345935013	/nfs/dbraw/zinc/93/50/13/345935013.db2.gz	YQYKCDUCQJXKNJ-UHFFFAOYSA-N	0	0	153.181	0.216	10	30		ACEERN
C#CC(=O)c1ccc(OC)nc1	307266100	345935020	/nfs/dbraw/zinc/93/50/20/345935020.db2.gz	ZGLGJAKMFNFCGN-UHFFFAOYSA-N	0	0	161.160	0.906	10	30		ACEERN
CSc1cc(/C(N)=N/O)ncn1	307266073	345935048	/nfs/dbraw/zinc/93/50/48/345935048.db2.gz	ZAZQMBNVNADSAE-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
CC1(C)OCC[C@@]1(N)C#N	307266494	345935526	/nfs/dbraw/zinc/93/55/26/345935526.db2.gz	DGIAQBYWYRAKAO-SSDOTTSWSA-N	0	0	140.186	0.406	10	30		ACEERN
CC1(C)OCC[C@]1(N)C#N	307266499	345935701	/nfs/dbraw/zinc/93/57/01/345935701.db2.gz	DGIAQBYWYRAKAO-ZETCQYMHSA-N	0	0	140.186	0.406	10	30		ACEERN
C#CC(=O)NCc1ncoc1C	307267485	345936335	/nfs/dbraw/zinc/93/63/35/345936335.db2.gz	FFZFRKLIDCLSRV-UHFFFAOYSA-N	0	0	164.164	0.232	10	30		ACEERN
C#CC[NH+]1CC(C)(C(=O)[O-])C1	307268154	345936605	/nfs/dbraw/zinc/93/66/05/345936605.db2.gz	LRJRBFIFEMCEHB-UHFFFAOYSA-N	0	0	153.181	0.026	10	30		ACEERN
COC1CN(C2=CC(=O)CC2)C1	307267940	345936651	/nfs/dbraw/zinc/93/66/51/345936651.db2.gz	JNSCWCXGSNRWJP-UHFFFAOYSA-N	0	0	167.208	0.564	10	30		ACEERN
CCNC(=O)N[C@H]1CC[C@@H](C#N)C1	307268932	345937123	/nfs/dbraw/zinc/93/71/23/345937123.db2.gz	GGRKUXNVGFIHGE-SFYZADRCSA-N	0	0	181.239	0.998	10	30		ACEERN
C#CCN(C)c1c(N)c(C)nn1C	307269554	345937125	/nfs/dbraw/zinc/93/71/25/345937125.db2.gz	MPQJXPAAYYVIOT-UHFFFAOYSA-N	0	0	178.239	0.380	10	30		ACEERN
C#CCN(C)c1ncncc1N	307269742	345937205	/nfs/dbraw/zinc/93/72/05/345937205.db2.gz	NTIGIMCGUYCUPE-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
CCNC(=O)N[C@H]1CC[C@H](C#N)C1	307268933	345937272	/nfs/dbraw/zinc/93/72/72/345937272.db2.gz	GGRKUXNVGFIHGE-YUMQZZPRSA-N	0	0	181.239	0.998	10	30		ACEERN
CSc1ccncc1/C(N)=N/O	307270822	345937778	/nfs/dbraw/zinc/93/77/78/345937778.db2.gz	NIGGFJTUUDRGMV-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
C=C(CO)C(=O)Nc1n[nH]cc1C	307270476	345937835	/nfs/dbraw/zinc/93/78/35/345937835.db2.gz	HQTZJRBFJNXPJM-UHFFFAOYSA-N	0	0	181.195	0.205	10	30		ACEERN
COC(=O)c1cc(N)c(C#N)cc1N	307271898	345938498	/nfs/dbraw/zinc/93/84/98/345938498.db2.gz	CSVLDRGLZVITKY-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
Cn1ccc([C@@H]2CC(=O)C=CO2)n1	307274016	345940430	/nfs/dbraw/zinc/94/04/30/345940430.db2.gz	XXFZNQWBRIFWHD-VIFPVBQESA-N	0	0	178.191	0.964	10	30		ACEERN
N#CC[C@@H]1CCCN(C=O)C1	307275242	345941010	/nfs/dbraw/zinc/94/10/10/345941010.db2.gz	PGSNJJUBEVJWMO-QMMMGPOBSA-N	0	0	152.197	0.768	10	30		ACEERN
N#CC[C@H]1CCCN(C=O)C1	307275241	345941219	/nfs/dbraw/zinc/94/12/19/345941219.db2.gz	PGSNJJUBEVJWMO-MRVPVSSYSA-N	0	0	152.197	0.768	10	30		ACEERN
Cn1cc([C@H]2CC[C@H](C=O)O2)cn1	307275580	345941462	/nfs/dbraw/zinc/94/14/62/345941462.db2.gz	RGZMYDPUYRUCNS-RKDXNWHRSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cc([C@@H]2CC[C@@H](C=O)O2)cn1	307275579	345941585	/nfs/dbraw/zinc/94/15/85/345941585.db2.gz	RGZMYDPUYRUCNS-IUCAKERBSA-N	0	0	180.207	0.839	10	30		ACEERN
CC(C)=C(F)C(=O)NO	307276087	345941639	/nfs/dbraw/zinc/94/16/39/345941639.db2.gz	UJEOUPRGMREZOK-UHFFFAOYSA-N	0	0	133.122	0.755	10	30		ACEERN
Cn1cc([C@H]2CC[C@@H](C=O)O2)cn1	307275578	345941702	/nfs/dbraw/zinc/94/17/02/345941702.db2.gz	RGZMYDPUYRUCNS-DTWKUNHWSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1cc([C@@H]2CC[C@H](C=O)O2)cn1	307275577	345941722	/nfs/dbraw/zinc/94/17/22/345941722.db2.gz	RGZMYDPUYRUCNS-BDAKNGLRSA-N	0	0	180.207	0.839	10	30		ACEERN
COC(=O)Cc1ccc(C#N)nc1F	307277156	345942236	/nfs/dbraw/zinc/94/22/36/345942236.db2.gz	ZYGFFWAOTDIGFZ-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
O=c1cnccn1CCCS	307276850	345942385	/nfs/dbraw/zinc/94/23/85/345942385.db2.gz	YCEZZIPHWKVQOW-UHFFFAOYSA-N	0	0	170.237	0.563	10	30		ACEERN
CC(C)[C@@]1(C)CO[C@H](C#N)CN1	307277452	345942921	/nfs/dbraw/zinc/94/29/21/345942921.db2.gz	RNKXEQLSNDSSHI-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)[C@@]1(C)CO[C@@H](C#N)CN1	307277450	345943006	/nfs/dbraw/zinc/94/30/06/345943006.db2.gz	RNKXEQLSNDSSHI-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)[C@]1(C)CO[C@@H](C#N)CN1	307277451	345943058	/nfs/dbraw/zinc/94/30/58/345943058.db2.gz	RNKXEQLSNDSSHI-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)[C@]1(C)CO[C@H](C#N)CN1	307277449	345943120	/nfs/dbraw/zinc/94/31/20/345943120.db2.gz	RNKXEQLSNDSSHI-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
C#C[C@H](C)Nc1cc(C#N)cnn1	307279064	345943553	/nfs/dbraw/zinc/94/35/53/345943553.db2.gz	WAYSPZRHSSLUNZ-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
C#C[C@@H](C)Nc1cc(C#N)cnn1	307279053	345943638	/nfs/dbraw/zinc/94/36/38/345943638.db2.gz	WAYSPZRHSSLUNZ-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
CCn1cnc(C[C@H]2CO2)c1	307279583	345944143	/nfs/dbraw/zinc/94/41/43/345944143.db2.gz	XJDOKWXFZMECTN-QMMMGPOBSA-N	0	0	152.197	0.844	10	30		ACEERN
CCn1cnc(C[C@@H]2CO2)c1	307279582	345944284	/nfs/dbraw/zinc/94/42/84/345944284.db2.gz	XJDOKWXFZMECTN-MRVPVSSYSA-N	0	0	152.197	0.844	10	30		ACEERN
C#CC(=O)NC1(C#N)CCCCC1	307282248	345945544	/nfs/dbraw/zinc/94/55/44/345945544.db2.gz	IHZVXDAZNPXEOI-UHFFFAOYSA-N	0	0	176.219	0.962	10	30		ACEERN
C#C[C@@H](CC)n1cnc(N)n1	307282851	345945998	/nfs/dbraw/zinc/94/59/98/345945998.db2.gz	LFYQOBBNBSFPRK-LURJTMIESA-N	0	0	150.185	0.445	10	30		ACEERN
C#C[C@H](CC)n1cnc(N)n1	307282853	345946098	/nfs/dbraw/zinc/94/60/98/345946098.db2.gz	LFYQOBBNBSFPRK-ZCFIWIBFSA-N	0	0	150.185	0.445	10	30		ACEERN
C[S@](=O)N1CCC[C@@H](C=O)C1	307283579	345946446	/nfs/dbraw/zinc/94/64/46/345946446.db2.gz	KFVIUSGOSZFLST-HQJQHLMTSA-N	0	0	175.253	0.191	10	30		ACEERN
C[S@@](=O)N1CCC[C@@H](C=O)C1	307283580	345946498	/nfs/dbraw/zinc/94/64/98/345946498.db2.gz	KFVIUSGOSZFLST-RDDDGLTNSA-N	0	0	175.253	0.191	10	30		ACEERN
C[S@@](=O)N1CCC[C@H](C=O)C1	307283581	345946560	/nfs/dbraw/zinc/94/65/60/345946560.db2.gz	KFVIUSGOSZFLST-WRWORJQWSA-N	0	0	175.253	0.191	10	30		ACEERN
C[S@](=O)N1CCC[C@H](C=O)C1	307283578	345946671	/nfs/dbraw/zinc/94/66/71/345946671.db2.gz	KFVIUSGOSZFLST-CPCISQLKSA-N	0	0	175.253	0.191	10	30		ACEERN
C=C(C)CN1C(=O)C2(CC2)NC1=S	307284576	345947285	/nfs/dbraw/zinc/94/72/85/345947285.db2.gz	JMCFZDGRCRCXHO-UHFFFAOYSA-N	0	0	196.275	0.812	10	30		ACEERN
C=C(Cl)CNC(=O)[C@@H]1CCO1	307285203	345947498	/nfs/dbraw/zinc/94/74/98/345947498.db2.gz	MCOLYCYCJMROQT-LURJTMIESA-N	0	0	175.615	0.644	10	30		ACEERN
O=C(CS)N1CCC[C@H](O)CC1	307285714	345947530	/nfs/dbraw/zinc/94/75/30/345947530.db2.gz	PBKIYQASAPEFFW-ZETCQYMHSA-N	0	0	189.280	0.290	10	30		ACEERN
C=C(Cl)CNC(=O)[C@H]1CCO1	307285204	345947805	/nfs/dbraw/zinc/94/78/05/345947805.db2.gz	MCOLYCYCJMROQT-ZCFIWIBFSA-N	0	0	175.615	0.644	10	30		ACEERN
O=C(CS)N1CCC[C@@H](O)CC1	307285713	345947833	/nfs/dbraw/zinc/94/78/33/345947833.db2.gz	PBKIYQASAPEFFW-SSDOTTSWSA-N	0	0	189.280	0.290	10	30		ACEERN
Cn1nnc(C(=O)C2=CCCC2)n1	307286949	345948164	/nfs/dbraw/zinc/94/81/64/345948164.db2.gz	SQEFSAIDQLGPNH-UHFFFAOYSA-N	0	0	178.195	0.503	10	30		ACEERN
NN=Cc1ccc2c[nH]nc2c1	307286271	345948181	/nfs/dbraw/zinc/94/81/81/345948181.db2.gz	QJYNVNOCHHJLTO-ONNFQVAWSA-N	0	0	160.180	0.856	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CSC[C@H]1C	307287613	345948559	/nfs/dbraw/zinc/94/85/59/345948559.db2.gz	VEGGRKQJXZJXIY-APPZFPTMSA-N	0	0	199.275	0.416	10	30		ACEERN
C#CC[NH2+][C@@]1(C(=O)[O-])CSC[C@@H]1C	307287614	345948709	/nfs/dbraw/zinc/94/87/09/345948709.db2.gz	VEGGRKQJXZJXIY-CBAPKCEASA-N	0	0	199.275	0.416	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CSC[C@@H]1C	307287615	345948775	/nfs/dbraw/zinc/94/87/75/345948775.db2.gz	VEGGRKQJXZJXIY-IONNQARKSA-N	0	0	199.275	0.416	10	30		ACEERN
C#CC[NH2+][C@]1(C(=O)[O-])CSC[C@H]1C	307287616	345948805	/nfs/dbraw/zinc/94/88/05/345948805.db2.gz	VEGGRKQJXZJXIY-VXNVDRBHSA-N	0	0	199.275	0.416	10	30		ACEERN
c1cnn(CC[C@@H]2CO2)c1	307288113	345949129	/nfs/dbraw/zinc/94/91/29/345949129.db2.gz	WPLLSXWMSMMDEJ-SSDOTTSWSA-N	0	0	138.170	0.672	10	30		ACEERN
C#CC(=O)N[C@@H](C#N)CC	307288194	345949211	/nfs/dbraw/zinc/94/92/11/345949211.db2.gz	WRLXFPQGSLUPQT-ZCFIWIBFSA-N	0	0	136.154	0.038	10	30		ACEERN
COC(=O)C#Cc1csc(OC)n1	307288069	345949235	/nfs/dbraw/zinc/94/92/35/345949235.db2.gz	WKISWENARHMWNJ-UHFFFAOYSA-N	0	0	197.215	0.676	10	30		ACEERN
C#CC(=O)N[C@H](C#N)CC	307288189	345949325	/nfs/dbraw/zinc/94/93/25/345949325.db2.gz	WRLXFPQGSLUPQT-LURJTMIESA-N	0	0	136.154	0.038	10	30		ACEERN
c1cnn(CC[C@H]2CO2)c1	307288114	345949373	/nfs/dbraw/zinc/94/93/73/345949373.db2.gz	WPLLSXWMSMMDEJ-ZETCQYMHSA-N	0	0	138.170	0.672	10	30		ACEERN
COc1cnc(C#N)cc1N	307288959	345949929	/nfs/dbraw/zinc/94/99/29/345949929.db2.gz	FBHFBIKBNLFOAM-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
C=CCNc1ccnc(C#N)n1	307291971	345950865	/nfs/dbraw/zinc/95/08/65/345950865.db2.gz	BWIRQOBOTIWMMK-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
Cc1nonc1C(=O)N[C@H](C)C#N	307292854	345951463	/nfs/dbraw/zinc/95/14/63/345951463.db2.gz	OHIUWEGKZKKZJC-SCSAIBSYSA-N	0	0	180.167	0.020	10	30		ACEERN
C#CCNC(=O)N1C[C@@H]2CCC[C@H]21	307294599	345952227	/nfs/dbraw/zinc/95/22/27/345952227.db2.gz	NGMINFDMBCIJFS-DTWKUNHWSA-N	0	0	178.235	0.814	10	30		ACEERN
CCOC(=O)c1cnc(C#N)c(N)c1	307294061	345952245	/nfs/dbraw/zinc/95/22/45/345952245.db2.gz	FJVOKLBQORPLOS-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#CCNC(=O)N1C[C@H]2CCC[C@H]21	307294604	345952265	/nfs/dbraw/zinc/95/22/65/345952265.db2.gz	NGMINFDMBCIJFS-RKDXNWHRSA-N	0	0	178.235	0.814	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H](C)O[C@H](C)C1	307295037	345952410	/nfs/dbraw/zinc/95/24/10/345952410.db2.gz	CXORVBMHYABQHK-AYMMMOKOSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CC(=O)NC1C[C@@H](C)O[C@H](C)C1	307295038	345952426	/nfs/dbraw/zinc/95/24/26/345952426.db2.gz	CXORVBMHYABQHK-HTQZYQBOSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCNC(=O)N1C[C@H]2CCC[C@@H]21	307294587	345952463	/nfs/dbraw/zinc/95/24/63/345952463.db2.gz	NGMINFDMBCIJFS-BDAKNGLRSA-N	0	0	178.235	0.814	10	30		ACEERN
C#CC(=O)NC1C[C@H](C)O[C@@H](C)C1	307295039	345952478	/nfs/dbraw/zinc/95/24/78/345952478.db2.gz	CXORVBMHYABQHK-YUMQZZPRSA-N	0	0	181.235	0.692	10	30		ACEERN
COc1ccc(C#CCCO)nc1	307294796	345952492	/nfs/dbraw/zinc/95/24/92/345952492.db2.gz	CSOJSBYSRLGASP-UHFFFAOYSA-N	0	0	177.203	0.824	10	30		ACEERN
C#CCNC(=O)N1C[C@@H]2CCC[C@@H]21	307294602	345952521	/nfs/dbraw/zinc/95/25/21/345952521.db2.gz	NGMINFDMBCIJFS-IUCAKERBSA-N	0	0	178.235	0.814	10	30		ACEERN
N/N=C/c1cc(F)ncc1F	307295550	345953059	/nfs/dbraw/zinc/95/30/59/345953059.db2.gz	CZRXSDWXPSPPLJ-BIIKFXOESA-N	0	0	157.123	0.652	10	30		ACEERN
O=C(NO)[C@@H]1CCc2n[nH]cc2C1	307296556	345953553	/nfs/dbraw/zinc/95/35/53/345953553.db2.gz	OUIZWQYDISYUPO-RXMQYKEDSA-N	0	0	181.195	0.020	10	30		ACEERN
C#CCNc1ncncc1OC	307296982	345953562	/nfs/dbraw/zinc/95/35/62/345953562.db2.gz	SPTKGACTMYUJGL-UHFFFAOYSA-N	0	0	163.180	0.530	10	30		ACEERN
c1c[nH]c(CN=Nc2nc[nH]n2)c1	307296512	345953566	/nfs/dbraw/zinc/95/35/66/345953566.db2.gz	ORQNAYPLJDZDGX-ONNFQVAWSA-N	0	0	176.183	0.579	10	30		ACEERN
O=C(NO)[C@H]1CCc2n[nH]cc2C1	307296557	345953620	/nfs/dbraw/zinc/95/36/20/345953620.db2.gz	OUIZWQYDISYUPO-YFKPBYRVSA-N	0	0	181.195	0.020	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1CC=O	307297676	345954050	/nfs/dbraw/zinc/95/40/50/345954050.db2.gz	VBGIASSGGWWVAD-UHFFFAOYSA-N	0	0	176.175	0.227	10	30		ACEERN
C#CCC(C)(C)C(=O)NC	307297219	345954106	/nfs/dbraw/zinc/95/41/06/345954106.db2.gz	PPMNRSVCQRNMAC-UHFFFAOYSA-N	0	0	139.198	0.782	10	30		ACEERN
C#C[C@H](C)NC(=O)C1=COCCC1	307298135	345954452	/nfs/dbraw/zinc/95/44/52/345954452.db2.gz	TVHZEQVTXSUHIU-QMMMGPOBSA-N	0	0	179.219	0.819	10	30		ACEERN
C#C[C@@H](C)NC(=O)C1=COCCC1	307298134	345954536	/nfs/dbraw/zinc/95/45/36/345954536.db2.gz	TVHZEQVTXSUHIU-MRVPVSSYSA-N	0	0	179.219	0.819	10	30		ACEERN
Cn1nccc1[C@@H]1CC[C@H](C=O)O1	307299772	345954824	/nfs/dbraw/zinc/95/48/24/345954824.db2.gz	RRMHRVNGCWBJIM-APPZFPTMSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1nccc1[C@@H]1CC[C@@H](C=O)O1	307299782	345954854	/nfs/dbraw/zinc/95/48/54/345954854.db2.gz	RRMHRVNGCWBJIM-CBAPKCEASA-N	0	0	180.207	0.839	10	30		ACEERN
C[C@@H](O)CCNc1cc(C#N)cnn1	307299286	345954871	/nfs/dbraw/zinc/95/48/71/345954871.db2.gz	AYAKTFIKXFDPGS-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
CNC(=NN)c1cc(C)cs1	307299630	345954893	/nfs/dbraw/zinc/95/48/93/345954893.db2.gz	VHTSWPLVXXLGNT-UHFFFAOYSA-N	0	0	169.253	0.896	10	30		ACEERN
CC#CCNC(=O)c1cc(N)on1	307299605	345954900	/nfs/dbraw/zinc/95/49/00/345954900.db2.gz	RLROYUVZMSHDQK-UHFFFAOYSA-N	0	0	179.179	0.010	10	30		ACEERN
N#Cc1c(N)cncc1[N+](=O)[O-]	307300030	345955298	/nfs/dbraw/zinc/95/52/98/345955298.db2.gz	BRFAEMQGEOGDQL-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
Cn1ncc(C2=CCCCC2=O)n1	307299927	345955355	/nfs/dbraw/zinc/95/53/55/345955355.db2.gz	ZNVFSLFCLQBXSO-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
C[C@@H](CO)N(C)c1cc(C#N)cnn1	307300017	345955474	/nfs/dbraw/zinc/95/54/74/345955474.db2.gz	BPNGSQWYWKJKBG-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
Cn1nccc1[C@H]1CC[C@@H](C=O)O1	307299793	345955499	/nfs/dbraw/zinc/95/54/99/345955499.db2.gz	RRMHRVNGCWBJIM-IONNQARKSA-N	0	0	180.207	0.839	10	30		ACEERN
Cn1nccc1[C@H]1CC[C@H](C=O)O1	307299803	345955508	/nfs/dbraw/zinc/95/55/08/345955508.db2.gz	RRMHRVNGCWBJIM-VXNVDRBHSA-N	0	0	180.207	0.839	10	30		ACEERN
C[C@@H](C=O)Cc1cnn(C)n1	307300720	345955937	/nfs/dbraw/zinc/95/59/37/345955937.db2.gz	WHVJTCAKSUHSJT-ZCFIWIBFSA-N	0	0	153.185	0.193	10	30		ACEERN
O=C(Cc1ccc(Cl)nc1)NO	307300706	345955999	/nfs/dbraw/zinc/95/59/99/345955999.db2.gz	SQKIIVAOIVRGTC-UHFFFAOYSA-N	0	0	186.598	0.783	10	30		ACEERN
C[C@H](C=O)Cc1cnn(C)n1	307300718	345956077	/nfs/dbraw/zinc/95/60/77/345956077.db2.gz	WHVJTCAKSUHSJT-LURJTMIESA-N	0	0	153.185	0.193	10	30		ACEERN
CC(=O)[C@@H](C)Nc1n[nH]cc1C#N	307302756	345957132	/nfs/dbraw/zinc/95/71/32/345957132.db2.gz	ZFMISWJYHGVDOY-RXMQYKEDSA-N	0	0	178.195	0.671	10	30		ACEERN
CC(=O)[C@H](C)Nc1n[nH]cc1C#N	307302758	345957175	/nfs/dbraw/zinc/95/71/75/345957175.db2.gz	ZFMISWJYHGVDOY-YFKPBYRVSA-N	0	0	178.195	0.671	10	30		ACEERN
CNC1(C#N)CSC1	307303494	345957458	/nfs/dbraw/zinc/95/74/58/345957458.db2.gz	OWFFARXIYGSROS-UHFFFAOYSA-N	0	0	128.200	0.215	10	30		ACEERN
Cc1ncc(C/C(N)=N/O)s1	307303348	345957814	/nfs/dbraw/zinc/95/78/14/345957814.db2.gz	WAFVIOCXJGEBTL-UHFFFAOYSA-N	0	0	171.225	0.740	10	30		ACEERN
C[C@@H](C#N)C(=O)[C@@H]1[C@H]2COC[C@H]21	307304362	345958097	/nfs/dbraw/zinc/95/80/97/345958097.db2.gz	BWPZMSMSKMFUQT-RULNZFCNSA-N	0	0	165.192	0.608	10	30		ACEERN
CC#CC(=O)N[C@@](C)(C#N)C1CC1	307303906	345958171	/nfs/dbraw/zinc/95/81/71/345958171.db2.gz	WELFCRFVXVIIEC-JTQLQIEISA-N	0	0	176.219	0.818	10	30		ACEERN
CC#CC(=O)N[C@](C)(C#N)C1CC1	307303925	345958233	/nfs/dbraw/zinc/95/82/33/345958233.db2.gz	WELFCRFVXVIIEC-SNVBAGLBSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@@H](C)C1CC1	307304172	345958284	/nfs/dbraw/zinc/95/82/84/345958284.db2.gz	WHYHYMMNJSKFPY-LURJTMIESA-N	0	0	137.182	0.534	10	30		ACEERN
C[C@H](C#N)C(=O)[C@@H]1[C@H]2COC[C@H]21	307304360	345958323	/nfs/dbraw/zinc/95/83/23/345958323.db2.gz	BWPZMSMSKMFUQT-NGJRWZKOSA-N	0	0	165.192	0.608	10	30		ACEERN
C#CC(=O)N[C@H](C)C1CC1	307304173	345958357	/nfs/dbraw/zinc/95/83/57/345958357.db2.gz	WHYHYMMNJSKFPY-ZCFIWIBFSA-N	0	0	137.182	0.534	10	30		ACEERN
CC#CCSc1nc(=O)[nH]n1C	307305960	345959299	/nfs/dbraw/zinc/95/92/99/345959299.db2.gz	XTRDSXMKPBHECD-UHFFFAOYSA-N	0	0	183.236	0.224	10	30		ACEERN
C[C@](O)(C#Cc1ccccc1)C=O	307306623	345960059	/nfs/dbraw/zinc/96/00/59/345960059.db2.gz	JZGXOXFWUVLSQE-NSHDSACASA-N	0	0	174.199	0.988	10	30		ACEERN
C[C@@](O)(C#Cc1ccccc1)C=O	307306621	345960122	/nfs/dbraw/zinc/96/01/22/345960122.db2.gz	JZGXOXFWUVLSQE-LLVKDONJSA-N	0	0	174.199	0.988	10	30		ACEERN
CC(C)NC1(C#N)CSC1	307306635	345960186	/nfs/dbraw/zinc/96/01/86/345960186.db2.gz	KANPQEPAQPNJEU-UHFFFAOYSA-N	0	0	156.254	0.994	10	30		ACEERN
N#C[C@]1([C@H]2COC[C@@H]2O)CCCOC1	307308429	345961094	/nfs/dbraw/zinc/96/10/94/345961094.db2.gz	DYPAVUNUGFFILR-LPEHRKFASA-N	0	0	197.234	0.314	10	30		ACEERN
N#C[C@]1([C@@H]2COC[C@H]2O)CCCOC1	307308432	345961108	/nfs/dbraw/zinc/96/11/08/345961108.db2.gz	DYPAVUNUGFFILR-OPRDCNLKSA-N	0	0	197.234	0.314	10	30		ACEERN
N#C[C@]1([C@@H]2COC[C@@H]2O)CCCOC1	307308422	345961114	/nfs/dbraw/zinc/96/11/14/345961114.db2.gz	DYPAVUNUGFFILR-KXUCPTDWSA-N	0	0	197.234	0.314	10	30		ACEERN
C[C@@H](S)C(=O)N1CCC1	307308675	345961117	/nfs/dbraw/zinc/96/11/17/345961117.db2.gz	WWTKBVZCSYFAEN-RXMQYKEDSA-N	0	0	145.227	0.537	10	30		ACEERN
Cn1nncc1[C@@H]1CC[C@H](C=O)O1	307308216	345961120	/nfs/dbraw/zinc/96/11/20/345961120.db2.gz	DZQLJHWYUJSCRJ-SVRRBLITSA-N	0	0	181.195	0.234	10	30		ACEERN
C[C@H](S)C(=O)N1CCC1	307308683	345961156	/nfs/dbraw/zinc/96/11/56/345961156.db2.gz	WWTKBVZCSYFAEN-YFKPBYRVSA-N	0	0	145.227	0.537	10	30		ACEERN
N#C[C@]1([C@H]2COC[C@H]2O)CCCOC1	307308414	345961206	/nfs/dbraw/zinc/96/12/06/345961206.db2.gz	DYPAVUNUGFFILR-IVZWLZJFSA-N	0	0	197.234	0.314	10	30		ACEERN
C#CCN(C)c1nc(C)ncc1C#N	307308283	345961255	/nfs/dbraw/zinc/96/12/55/345961255.db2.gz	ZYNGUXUNYJFHTP-UHFFFAOYSA-N	0	0	186.218	0.726	10	30		ACEERN
Cn1nncc1[C@H]1CC[C@@H](C=O)O1	307308209	345961272	/nfs/dbraw/zinc/96/12/72/345961272.db2.gz	DZQLJHWYUJSCRJ-POYBYMJQSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1nncc1[C@@H]1CC[C@@H](C=O)O1	307308225	345961276	/nfs/dbraw/zinc/96/12/76/345961276.db2.gz	DZQLJHWYUJSCRJ-XPUUQOCRSA-N	0	0	181.195	0.234	10	30		ACEERN
Cn1nncc1[C@H]1CC[C@H](C=O)O1	307308198	345961331	/nfs/dbraw/zinc/96/13/31/345961331.db2.gz	DZQLJHWYUJSCRJ-HTRCEHHLSA-N	0	0	181.195	0.234	10	30		ACEERN
N#C[C@]1(Cc2ncccn2)CCCN1	307311999	345963636	/nfs/dbraw/zinc/96/36/36/345963636.db2.gz	RJISIOAYGXCURF-SNVBAGLBSA-N	0	0	188.234	0.665	10	30		ACEERN
CC[C@@H](CC#N)N1C[C@H](O)CO1	307314501	345965534	/nfs/dbraw/zinc/96/55/34/345965534.db2.gz	HZHUXCVBDLHTRS-YUMQZZPRSA-N	0	0	170.212	0.287	10	30		ACEERN
CC[C@H](CC#N)N1C[C@H](O)CO1	307314500	345965674	/nfs/dbraw/zinc/96/56/74/345965674.db2.gz	HZHUXCVBDLHTRS-SFYZADRCSA-N	0	0	170.212	0.287	10	30		ACEERN
Cc1ncc(CNCC#N)o1	307315687	345966005	/nfs/dbraw/zinc/96/60/05/345966005.db2.gz	IWASAJJFAFLZGK-UHFFFAOYSA-N	0	0	151.169	0.596	10	30		ACEERN
Cn1nncc1C1=CCCCC1=O	307315218	345966124	/nfs/dbraw/zinc/96/61/24/345966124.db2.gz	WYPKALVMOIVCPC-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
N/C(=N\O)N1CC[C@H](C(F)(F)F)C1	307316248	345966440	/nfs/dbraw/zinc/96/64/40/345966440.db2.gz	NFNPDUNNXMUVMQ-BYPYZUCNSA-N	0	0	197.160	0.575	10	30		ACEERN
N/C(=N\O)N1CC[C@@H](C(F)(F)F)C1	307316249	345966586	/nfs/dbraw/zinc/96/65/86/345966586.db2.gz	NFNPDUNNXMUVMQ-SCSAIBSYSA-N	0	0	197.160	0.575	10	30		ACEERN
C=C1CCCN(C(N)=O)C1	307317088	345966747	/nfs/dbraw/zinc/96/67/47/345966747.db2.gz	KCZZQYFGARHFDW-UHFFFAOYSA-N	0	0	140.186	0.717	10	30		ACEERN
N#Cc1cc(N2CC=CC2)ncn1	307317538	345967050	/nfs/dbraw/zinc/96/70/50/345967050.db2.gz	ORGOTSFKLOKAPX-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
O=C(NCCS)c1ccc[nH]1	307317665	345967140	/nfs/dbraw/zinc/96/71/40/345967140.db2.gz	KZSSUAYQVCQANP-UHFFFAOYSA-N	0	0	170.237	0.674	10	30		ACEERN
CON(C)CCC#N	307341393	345982038	/nfs/dbraw/zinc/98/20/38/345982038.db2.gz	JRMIMZQMVAQWPE-UHFFFAOYSA-N	0	0	114.148	0.393	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1nccn1C	307319060	345968326	/nfs/dbraw/zinc/96/83/26/345968326.db2.gz	NAMFCKXVLWWGSQ-VIFPVBQESA-N	0	0	177.207	0.790	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)C(C)(C)O	307319606	345968207	/nfs/dbraw/zinc/96/82/07/345968207.db2.gz	SZHRECBVQOHISO-BQBZGAKWSA-N	0	0	156.229	0.647	10	30		ACEERN
C[C@H](C#N)N[C@H](C)C(C)(C)O	307319608	345968324	/nfs/dbraw/zinc/96/83/24/345968324.db2.gz	SZHRECBVQOHISO-RNFRBKRXSA-N	0	0	156.229	0.647	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1nccn1C	307319059	345968387	/nfs/dbraw/zinc/96/83/87/345968387.db2.gz	NAMFCKXVLWWGSQ-SECBINFHSA-N	0	0	177.207	0.790	10	30		ACEERN
C[C@H](N[C@H](C)C#N)C(C)(C)O	307319609	345968410	/nfs/dbraw/zinc/96/84/10/345968410.db2.gz	SZHRECBVQOHISO-RQJHMYQMSA-N	0	0	156.229	0.647	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)C(C)(C)O	307319607	345968470	/nfs/dbraw/zinc/96/84/70/345968470.db2.gz	SZHRECBVQOHISO-NKWVEPMBSA-N	0	0	156.229	0.647	10	30		ACEERN
Cn1ncc(C2=CC(=O)CCC2)n1	307318919	345968492	/nfs/dbraw/zinc/96/84/92/345968492.db2.gz	RMOXHSIRVILMOC-UHFFFAOYSA-N	0	0	177.207	0.952	10	30		ACEERN
CC[C@H](C#N)NC1CN(C)C1	307321381	345969149	/nfs/dbraw/zinc/96/91/49/345969149.db2.gz	QJAMHNACTFBXGG-SSDOTTSWSA-N	0	0	153.229	0.192	10	30		ACEERN
C#CCCNC(=S)NC	307320724	345969186	/nfs/dbraw/zinc/96/91/86/345969186.db2.gz	PHNPPAXKKKPIQQ-UHFFFAOYSA-N	0	0	142.227	0.104	10	30		ACEERN
CC[C@@H](C#N)NC1CN(C)C1	307321382	345969234	/nfs/dbraw/zinc/96/92/34/345969234.db2.gz	QJAMHNACTFBXGG-ZETCQYMHSA-N	0	0	153.229	0.192	10	30		ACEERN
CC(C)(C)c1ncn(C[C@H]2CO2)n1	307321256	345969598	/nfs/dbraw/zinc/96/95/98/345969598.db2.gz	WPJXHXZBALFEFP-ZETCQYMHSA-N	0	0	181.239	0.974	10	30		ACEERN
CC(=NN)c1cc[nH]n1	307322499	345969950	/nfs/dbraw/zinc/96/99/50/345969950.db2.gz	ZIARJRPKJRZHDR-XBXARRHUSA-N	0	0	124.147	0.092	10	30		ACEERN
C=C(C)CN[S@@](C)=O	307322889	345970323	/nfs/dbraw/zinc/97/03/23/345970323.db2.gz	CLANTNMJHMXPKZ-MRVPVSSYSA-N	0	0	133.216	0.446	10	30		ACEERN
CSc1nc(C)ncc1/C(N)=N/O	307323014	345970361	/nfs/dbraw/zinc/97/03/61/345970361.db2.gz	IRPROCBUGRKDQH-UHFFFAOYSA-N	0	0	198.251	0.601	10	30		ACEERN
C=C(C)CN[S@](C)=O	307322895	345970437	/nfs/dbraw/zinc/97/04/37/345970437.db2.gz	CLANTNMJHMXPKZ-QMMMGPOBSA-N	0	0	133.216	0.446	10	30		ACEERN
C[C@@H]1CN(C(C)(C)C=O)CCN1C	307322704	345970516	/nfs/dbraw/zinc/97/05/16/345970516.db2.gz	ZVLOAQIDOJECPX-SECBINFHSA-N	0	0	184.283	0.600	10	30		ACEERN
C[C@H]1CN(C(C)(C)C=O)CCN1C	307322705	345970553	/nfs/dbraw/zinc/97/05/53/345970553.db2.gz	ZVLOAQIDOJECPX-VIFPVBQESA-N	0	0	184.283	0.600	10	30		ACEERN
N/N=C/c1ccc(F)cc1O	307324468	345971616	/nfs/dbraw/zinc/97/16/16/345971616.db2.gz	HQOJNNBOMYEGHS-ONNFQVAWSA-N	0	0	154.144	0.824	10	30		ACEERN
C=C(C)CC(=O)NCC#N	307324376	345971663	/nfs/dbraw/zinc/97/16/63/345971663.db2.gz	KDVPNPAFDNAKHT-UHFFFAOYSA-N	0	0	138.170	0.592	10	30		ACEERN
C#CCN[C@]1(C#N)CSC[C@@H]1C	307324961	345972059	/nfs/dbraw/zinc/97/20/59/345972059.db2.gz	FPPKIHHHDAZOFN-DTWKUNHWSA-N	0	0	180.276	0.854	10	30		ACEERN
C#CCN[C@@]1(C#N)CSC[C@H]1C	307324960	345972097	/nfs/dbraw/zinc/97/20/97/345972097.db2.gz	FPPKIHHHDAZOFN-BDAKNGLRSA-N	0	0	180.276	0.854	10	30		ACEERN
C#CCN[C@@]1(C#N)CSC[C@@H]1C	307324962	345972133	/nfs/dbraw/zinc/97/21/33/345972133.db2.gz	FPPKIHHHDAZOFN-IUCAKERBSA-N	0	0	180.276	0.854	10	30		ACEERN
CC#CC(=O)NC1(C#N)CCCC1	307324830	345972166	/nfs/dbraw/zinc/97/21/66/345972166.db2.gz	KYAVHEFULYTYDW-UHFFFAOYSA-N	0	0	176.219	0.962	10	30		ACEERN
C#CCN[C@]1(C#N)CSC[C@H]1C	307324964	345972421	/nfs/dbraw/zinc/97/24/21/345972421.db2.gz	FPPKIHHHDAZOFN-RKDXNWHRSA-N	0	0	180.276	0.854	10	30		ACEERN
O=c1c2c(ncn1CCS)CCC2	307326041	345972957	/nfs/dbraw/zinc/97/29/57/345972957.db2.gz	HIBBUWUSVKQXLV-UHFFFAOYSA-N	0	0	196.275	0.662	10	30		ACEERN
CCOC(=O)c1cncc(N)c1C#N	307325688	345973013	/nfs/dbraw/zinc/97/30/13/345973013.db2.gz	GTRXRYAKTOAOJB-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
O=C(NO)c1c[nH]c(=O)c(Cl)c1	307326944	345973206	/nfs/dbraw/zinc/97/32/06/345973206.db2.gz	UNELQZGZYDFOSX-UHFFFAOYSA-N	0	0	188.570	0.560	10	30		ACEERN
CC[C@H](OC)[C@H]1CO1	307327029	345973233	/nfs/dbraw/zinc/97/32/33/345973233.db2.gz	UQKIEPHTOHLKBV-NTSWFWBYSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@@]1(C=O)CCO[C@@H](C)C1	307326822	345973289	/nfs/dbraw/zinc/97/32/89/345973289.db2.gz	ICMQJPUGRAHKFO-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
CC[C@@H](OC)[C@H]1CO1	307327031	345973436	/nfs/dbraw/zinc/97/34/36/345973436.db2.gz	UQKIEPHTOHLKBV-PHDIDXHHSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@@]1(C=O)CCO[C@H](C)C1	307326821	345973437	/nfs/dbraw/zinc/97/34/37/345973437.db2.gz	ICMQJPUGRAHKFO-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
CC[C@H](OC)[C@@H]1CO1	307327035	345973480	/nfs/dbraw/zinc/97/34/80/345973480.db2.gz	UQKIEPHTOHLKBV-WDSKDSINSA-N	0	0	116.160	0.810	10	30		ACEERN
CC[C@@H](OC)[C@@H]1CO1	307327033	345973496	/nfs/dbraw/zinc/97/34/96/345973496.db2.gz	UQKIEPHTOHLKBV-RITPCOANSA-N	0	0	116.160	0.810	10	30		ACEERN
CO[C@]1(C=O)CCO[C@H](C)C1	307326819	345973522	/nfs/dbraw/zinc/97/35/22/345973522.db2.gz	ICMQJPUGRAHKFO-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@]1(C=O)CCO[C@@H](C)C1	307326820	345973525	/nfs/dbraw/zinc/97/35/25/345973525.db2.gz	ICMQJPUGRAHKFO-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C=C(C[NH+]1CCC1)C(=O)[O-]	307327530	345973908	/nfs/dbraw/zinc/97/39/08/345973908.db2.gz	IYZJJZCYGKUXAH-UHFFFAOYSA-N	0	0	141.170	0.333	10	30		ACEERN
C#Cc1ccc(C(=O)N2CC2)nc1	307328471	345974376	/nfs/dbraw/zinc/97/43/76/345974376.db2.gz	VUXAEEUKOAGIFC-UHFFFAOYSA-N	0	0	172.187	0.519	10	30		ACEERN
N#Cc1c[nH]nc1NCC(F)F	307329421	345974879	/nfs/dbraw/zinc/97/48/79/345974879.db2.gz	XAGAYGOOWBEDPB-UHFFFAOYSA-N	0	0	172.138	0.958	10	30		ACEERN
N#Cc1cc(=O)c(N)c[nH]1	307329611	345975006	/nfs/dbraw/zinc/97/50/06/345975006.db2.gz	MBXJRJNPFQFGDV-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
CCNC(=NN)c1ccnc(C)n1	307329782	345975029	/nfs/dbraw/zinc/97/50/29/345975029.db2.gz	MMOXCZWVSNIZJG-UHFFFAOYSA-N	0	0	179.227	0.015	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[N@@H+](C(C)C)C1	307330316	345975369	/nfs/dbraw/zinc/97/53/69/345975369.db2.gz	XXBSCPFMTACSKL-SECBINFHSA-N	0	0	180.251	0.219	10	30		ACEERN
C#CC(=O)N[C@H]1CC[N@@H+](C(C)C)C1	307330317	345975587	/nfs/dbraw/zinc/97/55/87/345975587.db2.gz	XXBSCPFMTACSKL-VIFPVBQESA-N	0	0	180.251	0.219	10	30		ACEERN
C=C(C)[C@H](O)c1cn[nH]n1	307331750	345975752	/nfs/dbraw/zinc/97/57/52/345975752.db2.gz	PQDJIMBOYBIHSQ-LURJTMIESA-N	0	0	139.158	0.414	10	30		ACEERN
C#CC(=O)N[C@]1(C#N)CCSC1	307331623	345975951	/nfs/dbraw/zinc/97/59/51/345975951.db2.gz	ZKLIOHAAYQTFBL-QMMMGPOBSA-N	0	0	180.232	0.135	10	30		ACEERN
C#CC(=O)N[C@@]1(C#N)CCSC1	307331619	345976250	/nfs/dbraw/zinc/97/62/50/345976250.db2.gz	ZKLIOHAAYQTFBL-MRVPVSSYSA-N	0	0	180.232	0.135	10	30		ACEERN
C=C(C)[C@@H](O)c1cn[nH]n1	307331751	345976312	/nfs/dbraw/zinc/97/63/12/345976312.db2.gz	PQDJIMBOYBIHSQ-ZCFIWIBFSA-N	0	0	139.158	0.414	10	30		ACEERN
C#CC(=O)NCC1(CC)CC1	307332324	345976446	/nfs/dbraw/zinc/97/64/46/345976446.db2.gz	AFSDTDDHLSBRHK-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CC(=O)N[C@@H](C)CF	307333098	345977178	/nfs/dbraw/zinc/97/71/78/345977178.db2.gz	FNPCWDFFIHAIQB-YFKPBYRVSA-N	0	0	129.134	0.094	10	30		ACEERN
C#CC(=O)N[C@H](C)CF	307333094	345977197	/nfs/dbraw/zinc/97/71/97/345977197.db2.gz	FNPCWDFFIHAIQB-RXMQYKEDSA-N	0	0	129.134	0.094	10	30		ACEERN
C[C@@H]1OCC[C@@]12CC[C@H](C=O)O2	307334814	345977578	/nfs/dbraw/zinc/97/75/78/345977578.db2.gz	RHWUWGDGDRULFQ-YIZRAAEISA-N	0	0	170.208	0.912	10	30		ACEERN
C[C@@H]1OCC[C@]12CC[C@H](C=O)O2	307334793	345977629	/nfs/dbraw/zinc/97/76/29/345977629.db2.gz	RHWUWGDGDRULFQ-DJLDLDEBSA-N	0	0	170.208	0.912	10	30		ACEERN
CC1(C)COC[C@H]1NC(=O)CC#N	307334746	345977677	/nfs/dbraw/zinc/97/76/77/345977677.db2.gz	LXSULHPBQAHWKQ-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H]1OCC[C@@]12CC[C@@H](C=O)O2	307334782	345977775	/nfs/dbraw/zinc/97/77/75/345977775.db2.gz	RHWUWGDGDRULFQ-CIUDSAMLSA-N	0	0	170.208	0.912	10	30		ACEERN
CC1(C)COC[C@@H]1NC(=O)CC#N	307334748	345977783	/nfs/dbraw/zinc/97/77/83/345977783.db2.gz	LXSULHPBQAHWKQ-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H]1OCC[C@]12CC[C@@H](C=O)O2	307334804	345977844	/nfs/dbraw/zinc/97/78/44/345977844.db2.gz	RHWUWGDGDRULFQ-XHNCKOQMSA-N	0	0	170.208	0.912	10	30		ACEERN
c1nsnc1CC[C@@H]1CO1	307336992	345979382	/nfs/dbraw/zinc/97/93/82/345979382.db2.gz	FWBZRQFAGLGZSW-ZCFIWIBFSA-N	0	0	156.210	0.870	10	30		ACEERN
c1nsnc1CC[C@H]1CO1	307336991	345979386	/nfs/dbraw/zinc/97/93/86/345979386.db2.gz	FWBZRQFAGLGZSW-LURJTMIESA-N	0	0	156.210	0.870	10	30		ACEERN
NN=C(N)c1cncc(Cl)c1	307336666	345979486	/nfs/dbraw/zinc/97/94/86/345979486.db2.gz	NVHALEOKSVHPNA-UHFFFAOYSA-N	0	0	170.603	0.314	10	30		ACEERN
N#Cc1cc(NC2(CO)CC2)ncn1	307337879	345979923	/nfs/dbraw/zinc/97/99/23/345979923.db2.gz	UDBIZLIPGBBSPR-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
Cc1cc(C(=O)NCC#N)cnn1	307338442	345979978	/nfs/dbraw/zinc/97/99/78/345979978.db2.gz	UNULBIXKBWQTEN-UHFFFAOYSA-N	0	0	176.179	0.038	10	30		ACEERN
Cc1nc([C@@](C)(O)C=O)cs1	307337775	345979995	/nfs/dbraw/zinc/97/99/95/345979995.db2.gz	SDHTVFOBFVCEJX-ZETCQYMHSA-N	0	0	171.221	0.858	10	30		ACEERN
C#CC(=O)Cn1cccn1	307338300	345980041	/nfs/dbraw/zinc/98/00/41/345980041.db2.gz	SIWXXHHGXVNWIG-UHFFFAOYSA-N	0	0	134.138	0.085	10	30		ACEERN
Cc1nc([C@](C)(O)C=O)cs1	307337774	345980073	/nfs/dbraw/zinc/98/00/73/345980073.db2.gz	SDHTVFOBFVCEJX-SSDOTTSWSA-N	0	0	171.221	0.858	10	30		ACEERN
CCn1ncnc1C[C@@H]1CO1	307339004	345980403	/nfs/dbraw/zinc/98/04/03/345980403.db2.gz	VSOVYNGJHTVCDQ-ZCFIWIBFSA-N	0	0	153.185	0.239	10	30		ACEERN
CC#CC(=O)NCC1=COCCO1	307338994	345980529	/nfs/dbraw/zinc/98/05/29/345980529.db2.gz	HVFBBHDMUYNCTL-UHFFFAOYSA-N	0	0	181.191	0.014	10	30		ACEERN
C[C@@]1(CNCC#N)CCOC1	307339008	345980536	/nfs/dbraw/zinc/98/05/36/345980536.db2.gz	VTEYHMLMKAOBJE-QMMMGPOBSA-N	0	0	154.213	0.526	10	30		ACEERN
C#CCC(=O)Cn1ccnc1	307338506	345980573	/nfs/dbraw/zinc/98/05/73/345980573.db2.gz	QNYHOWIVXUZBCI-UHFFFAOYSA-N	0	0	148.165	0.476	10	30		ACEERN
CCn1ncnc1C[C@H]1CO1	307339002	345980677	/nfs/dbraw/zinc/98/06/77/345980677.db2.gz	VSOVYNGJHTVCDQ-LURJTMIESA-N	0	0	153.185	0.239	10	30		ACEERN
C[C@]1(CNCC#N)CCOC1	307339007	345980700	/nfs/dbraw/zinc/98/07/00/345980700.db2.gz	VTEYHMLMKAOBJE-MRVPVSSYSA-N	0	0	154.213	0.526	10	30		ACEERN
CCO[C@@]1(C=O)CCO[C@H]1C	307339301	345980861	/nfs/dbraw/zinc/98/08/61/345980861.db2.gz	HWGQMPXGFFXPCP-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C#CCNCc1n[nH]cc1C	307339059	345981057	/nfs/dbraw/zinc/98/10/57/345981057.db2.gz	VXOHUMSHPDXYEI-UHFFFAOYSA-N	0	0	149.197	0.441	10	30		ACEERN
CCO[C@]1(C=O)CCO[C@@H]1C	307339303	345981148	/nfs/dbraw/zinc/98/11/48/345981148.db2.gz	HWGQMPXGFFXPCP-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
CCO[C@@]1(C=O)CCO[C@@H]1C	307339300	345981183	/nfs/dbraw/zinc/98/11/83/345981183.db2.gz	HWGQMPXGFFXPCP-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
CCO[C@]1(C=O)CCO[C@H]1C	307339304	345981423	/nfs/dbraw/zinc/98/14/23/345981423.db2.gz	HWGQMPXGFFXPCP-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
C#CCN(C)c1ncc(N)cn1	307342269	345982560	/nfs/dbraw/zinc/98/25/60/345982560.db2.gz	VKOVAZNAEMJZIA-UHFFFAOYSA-N	0	0	162.196	0.128	10	30		ACEERN
C#CCN(C)c1cccnc1N	307342280	345982639	/nfs/dbraw/zinc/98/26/39/345982639.db2.gz	VLICVEUESFLULJ-UHFFFAOYSA-N	0	0	161.208	0.733	10	30		ACEERN
NN=C1CSC1	307343849	345983682	/nfs/dbraw/zinc/98/36/82/345983682.db2.gz	MCAGIOGJDDNUCU-UHFFFAOYSA-N	0	0	102.162	0.048	10	30		ACEERN
COC(=O)c1ccc(N)c(C#N)n1	307343442	345983797	/nfs/dbraw/zinc/98/37/97/345983797.db2.gz	XLGSUDSPMBPNBF-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
CCOC(=O)c1nccc(N)c1C#N	307343934	345983809	/nfs/dbraw/zinc/98/38/09/345983809.db2.gz	YAOYZXOLGUYDKN-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
Cc1cn(C[C@@H]2CO2)ccc1=O	307343574	345983871	/nfs/dbraw/zinc/98/38/71/345983871.db2.gz	IYGFLFREEYHDIR-MRVPVSSYSA-N	0	0	165.192	0.556	10	30		ACEERN
C#CCNC(=O)c1occc1N	307346044	345984791	/nfs/dbraw/zinc/98/47/91/345984791.db2.gz	LKTOMKCELHEDNH-UHFFFAOYSA-N	0	0	164.164	0.225	10	30		ACEERN
C[C@H]1CN(C(C)(C)C=O)CCO1	307345972	345984858	/nfs/dbraw/zinc/98/48/58/345984858.db2.gz	LCGREMNFHANYFW-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@@H]1CN(C(C)(C)C=O)CCO1	307345971	345985010	/nfs/dbraw/zinc/98/50/10/345985010.db2.gz	LCGREMNFHANYFW-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
CN[C@@H](C#N)[C@@H](C)OC	307347636	345985831	/nfs/dbraw/zinc/98/58/31/345985831.db2.gz	AJPVHIICQXUFSV-RITPCOANSA-N	0	0	128.175	0.133	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)OC	307347635	345985856	/nfs/dbraw/zinc/98/58/56/345985856.db2.gz	AJPVHIICQXUFSV-PHDIDXHHSA-N	0	0	128.175	0.133	10	30		ACEERN
CN[C@H](C#N)[C@H](C)OC	307347634	345985894	/nfs/dbraw/zinc/98/58/94/345985894.db2.gz	AJPVHIICQXUFSV-NTSWFWBYSA-N	0	0	128.175	0.133	10	30		ACEERN
CN[C@@H](C#N)[C@H](C)OC	307347637	345985918	/nfs/dbraw/zinc/98/59/18/345985918.db2.gz	AJPVHIICQXUFSV-WDSKDSINSA-N	0	0	128.175	0.133	10	30		ACEERN
CC(C)CC(=O)C1=NCCO[C@@H]1C	307349030	345986393	/nfs/dbraw/zinc/98/63/93/345986393.db2.gz	RUKCMXQIVACDOU-PSASIEDQSA-N	0	0	183.251	0.899	10	30		ACEERN
CC(C)CC(=O)C1=NCCO[C@H]1C	307349036	345986608	/nfs/dbraw/zinc/98/66/08/345986608.db2.gz	RUKCMXQIVACDOU-WPRPVWTQSA-N	0	0	183.251	0.899	10	30		ACEERN
C[C@@H](CO)C1(C#N)CC1	307348109	345986622	/nfs/dbraw/zinc/98/66/22/345986622.db2.gz	BVSJYEQPNKNRDX-LURJTMIESA-N	0	0	125.171	0.919	10	30		ACEERN
CC(C)CC(=O)C1=NCCO[C@@H]1C	307349032	345986649	/nfs/dbraw/zinc/98/66/49/345986649.db2.gz	RUKCMXQIVACDOU-SCZZXKLOSA-N	0	0	183.251	0.899	10	30		ACEERN
C[C@H](CO)C1(C#N)CC1	307348111	345986673	/nfs/dbraw/zinc/98/66/73/345986673.db2.gz	BVSJYEQPNKNRDX-ZCFIWIBFSA-N	0	0	125.171	0.919	10	30		ACEERN
CC(C)CC(=O)C1=NCCO[C@H]1C	307349034	345986688	/nfs/dbraw/zinc/98/66/88/345986688.db2.gz	RUKCMXQIVACDOU-WCBMZHEXSA-N	0	0	183.251	0.899	10	30		ACEERN
C#CCNC(=O)c1c(C)ccn1C	307350518	345987486	/nfs/dbraw/zinc/98/74/86/345987486.db2.gz	AUOMKNAYMRCYNQ-UHFFFAOYSA-N	0	0	176.219	0.697	10	30		ACEERN
CC[C@H]1C[C@@H]1C(=O)NO	307351403	345988456	/nfs/dbraw/zinc/98/84/56/345988456.db2.gz	ZSKIPSAJHVOETF-WHFBIAKZSA-N	0	0	129.159	0.538	10	30		ACEERN
CC[C@H]1C[C@H]1C(=O)NO	307351402	345988489	/nfs/dbraw/zinc/98/84/89/345988489.db2.gz	ZSKIPSAJHVOETF-CRCLSJGQSA-N	0	0	129.159	0.538	10	30		ACEERN
Cc1cc(=O)[nH]cc1C(=O)NO	307352365	345988801	/nfs/dbraw/zinc/98/88/01/345988801.db2.gz	BAYLIPBYASRFDJ-UHFFFAOYSA-N	0	0	168.152	0.215	10	30		ACEERN
N#Cc1ccc(=O)n(C[C@H]2CO2)c1	307353195	345989312	/nfs/dbraw/zinc/98/93/12/345989312.db2.gz	OGZQOMDWJSXNBO-QMMMGPOBSA-N	0	0	176.175	0.119	10	30		ACEERN
C#CC(=O)Nc1nc(C)ccc1O	307353519	345989834	/nfs/dbraw/zinc/98/98/34/345989834.db2.gz	CRJALRSWIDHOSJ-UHFFFAOYSA-N	0	0	176.175	0.667	10	30		ACEERN
C#CC(=O)[C@]1(C)C[C@@H]1F	307354219	345990190	/nfs/dbraw/zinc/99/01/90/345990190.db2.gz	WXYCLMPWQNFSIO-CAHLUQPWSA-N	0	0	126.130	0.937	10	30		ACEERN
C[C@@](C#N)(CO)NC1CCCC1	307354284	345990480	/nfs/dbraw/zinc/99/04/80/345990480.db2.gz	XFGPOABNGSWBSZ-SECBINFHSA-N	0	0	168.240	0.793	10	30		ACEERN
C#CC(=O)[C@@]1(C)C[C@H]1F	307354222	345990509	/nfs/dbraw/zinc/99/05/09/345990509.db2.gz	WXYCLMPWQNFSIO-VDTYLAMSSA-N	0	0	126.130	0.937	10	30		ACEERN
C#CC(=O)[C@]1(C)C[C@H]1F	307354221	345990515	/nfs/dbraw/zinc/99/05/15/345990515.db2.gz	WXYCLMPWQNFSIO-IYSWYEEDSA-N	0	0	126.130	0.937	10	30		ACEERN
C#CC(=O)[C@@]1(C)C[C@@H]1F	307354220	345990528	/nfs/dbraw/zinc/99/05/28/345990528.db2.gz	WXYCLMPWQNFSIO-FSPLSTOPSA-N	0	0	126.130	0.937	10	30		ACEERN
C[C@](C#N)(CO)NC1CCCC1	307354285	345990553	/nfs/dbraw/zinc/99/05/53/345990553.db2.gz	XFGPOABNGSWBSZ-VIFPVBQESA-N	0	0	168.240	0.793	10	30		ACEERN
C[C@H]1CC[C@H](O)CN1C(=O)CS	307358099	345992558	/nfs/dbraw/zinc/99/25/58/345992558.db2.gz	DIHZLRKFVUSFRV-BQBZGAKWSA-N	0	0	189.280	0.288	10	30		ACEERN
Cn1ccnc1C(=O)C=CO	307358644	345992719	/nfs/dbraw/zinc/99/27/19/345992719.db2.gz	YYUOCQIBCNTGCA-GORDUTHDSA-N	0	0	152.153	0.675	10	30		ACEERN
C[C@@H]1CC[C@@H](O)CN1C(=O)CS	307358101	345992772	/nfs/dbraw/zinc/99/27/72/345992772.db2.gz	DIHZLRKFVUSFRV-RNFRBKRXSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@@H]1CC[C@H](O)CN1C(=O)CS	307358102	345992868	/nfs/dbraw/zinc/99/28/68/345992868.db2.gz	DIHZLRKFVUSFRV-RQJHMYQMSA-N	0	0	189.280	0.288	10	30		ACEERN
C[C@H]1CC[C@@H](O)CN1C(=O)CS	307358100	345992989	/nfs/dbraw/zinc/99/29/89/345992989.db2.gz	DIHZLRKFVUSFRV-NKWVEPMBSA-N	0	0	189.280	0.288	10	30		ACEERN
CC1(C)CCN(CC#N)C1=O	307358509	345993012	/nfs/dbraw/zinc/99/30/12/345993012.db2.gz	YUKCZGUKWFLHLI-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
C#CC[C@H](NN)[C@@]1(C)C[C@@H]1F	307359413	345993245	/nfs/dbraw/zinc/99/32/45/345993245.db2.gz	FPRAJMKDEOXTQZ-FXQIFTODSA-N	0	0	156.204	0.590	10	30		ACEERN
C#CC[C@H](NN)[C@]1(C)C[C@@H]1F	307359409	345993510	/nfs/dbraw/zinc/99/35/10/345993510.db2.gz	FPRAJMKDEOXTQZ-BIIVOSGPSA-N	0	0	156.204	0.590	10	30		ACEERN
C#CC[C@H](NN)[C@]1(C)C[C@H]1F	307359415	345993541	/nfs/dbraw/zinc/99/35/41/345993541.db2.gz	FPRAJMKDEOXTQZ-GJMOJQLCSA-N	0	0	156.204	0.590	10	30		ACEERN
C#CC[C@H](NN)[C@@]1(C)C[C@H]1F	307359411	345993567	/nfs/dbraw/zinc/99/35/67/345993567.db2.gz	FPRAJMKDEOXTQZ-CSMHCCOUSA-N	0	0	156.204	0.590	10	30		ACEERN
C#CCN(CC)[C@H](C)C#N	307452644	346048868	/nfs/dbraw/zinc/04/88/68/346048868.db2.gz	UASIAMVCBNRXRN-MRVPVSSYSA-N	0	0	136.198	0.854	10	30		ACEERN
C[C@H]1COCCCN1C(=O)CS	307361070	345994328	/nfs/dbraw/zinc/99/43/28/345994328.db2.gz	HCODMQLFKSZKMQ-ZETCQYMHSA-N	0	0	189.280	0.554	10	30		ACEERN
C[C@@H]1COCCCN1C(=O)CS	307361069	345994365	/nfs/dbraw/zinc/99/43/65/345994365.db2.gz	HCODMQLFKSZKMQ-SSDOTTSWSA-N	0	0	189.280	0.554	10	30		ACEERN
CN[C@H](C#N)c1snnc1C	307361442	345994413	/nfs/dbraw/zinc/99/44/13/345994413.db2.gz	HJMOKMNJAUPXPA-RXMQYKEDSA-N	0	0	168.225	0.631	10	30		ACEERN
CN[C@@H](C#N)c1snnc1C	307361443	345994470	/nfs/dbraw/zinc/99/44/70/345994470.db2.gz	HJMOKMNJAUPXPA-YFKPBYRVSA-N	0	0	168.225	0.631	10	30		ACEERN
CN(O)C(=O)c1ccc(N)cc1F	307360825	345994548	/nfs/dbraw/zinc/99/45/48/345994548.db2.gz	GTIQWDUZRBXTQO-UHFFFAOYSA-N	0	0	184.170	0.869	10	30		ACEERN
c1cc([C@H]2CO2)ncn1	307364158	345996437	/nfs/dbraw/zinc/99/64/37/345996437.db2.gz	KMDCVVHZHQOUPS-ZCFIWIBFSA-N	0	0	122.127	0.548	10	30		ACEERN
Cc1nnsc1CNCC#N	307365419	345996891	/nfs/dbraw/zinc/99/68/91/345996891.db2.gz	MBKYRRCRTSBTPL-UHFFFAOYSA-N	0	0	168.225	0.460	10	30		ACEERN
CCOC[C@@]1(C#N)CCCN1	307366302	345997496	/nfs/dbraw/zinc/99/74/96/345997496.db2.gz	MBSVTVPJXZESAW-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
C=C[C@H](C(=O)[O-])[NH+]1CC=CC1	307365982	345997531	/nfs/dbraw/zinc/99/75/31/345997531.db2.gz	LRPVBVXZMPUOER-SSDOTTSWSA-N	0	0	153.181	0.497	10	30		ACEERN
CCOC[C@]1(C#N)CCCN1	307366301	345997580	/nfs/dbraw/zinc/99/75/80/345997580.db2.gz	MBSVTVPJXZESAW-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
O=S1(=O)CCN1C/C=C/CS	307367165	345998027	/nfs/dbraw/zinc/99/80/27/345998027.db2.gz	OETPTMWAPZOJFO-OWOJBTEDSA-N	0	0	193.293	0.118	10	30		ACEERN
CNC(=S)NN=C1CCOCC1	307367044	345998084	/nfs/dbraw/zinc/99/80/84/345998084.db2.gz	LUAQEKXLHMWFOJ-UHFFFAOYSA-N	0	0	187.268	0.247	10	30		ACEERN
N#Cc1ccc(N[C@@H]2C[C@H]2CO)cn1	307367024	345998175	/nfs/dbraw/zinc/99/81/75/345998175.db2.gz	LRYNDZVGFPCFHX-OIBJUYFYSA-N	0	0	189.218	0.746	10	30		ACEERN
C[C@H](/C(N)=N/O)[N@@H+]1CCC2(CC2)C1	307369951	345999592	/nfs/dbraw/zinc/99/95/92/345999592.db2.gz	OVJYFDCNWLTJFM-SSDOTTSWSA-N	0	0	183.255	0.607	10	30		ACEERN
C[C@@H](/C(N)=N/O)[N@@H+]1CCC2(CC2)C1	307369952	345999781	/nfs/dbraw/zinc/99/97/81/345999781.db2.gz	OVJYFDCNWLTJFM-ZETCQYMHSA-N	0	0	183.255	0.607	10	30		ACEERN
C#C[C@H](NN)c1ccc(C)cn1	307369151	345999876	/nfs/dbraw/zinc/99/98/76/345999876.db2.gz	OKKINQIZYGFMNJ-QMMMGPOBSA-N	0	0	161.208	0.528	10	30		ACEERN
C#C[C@@H](NN)c1ccc(C)cn1	307369150	345999902	/nfs/dbraw/zinc/99/99/02/345999902.db2.gz	OKKINQIZYGFMNJ-MRVPVSSYSA-N	0	0	161.208	0.528	10	30		ACEERN
C[C@H](O)C(=O)N[C@H]1CCC[C@@H]1C#N	307372598	346001286	/nfs/dbraw/zinc/00/12/86/346001286.db2.gz	QZRORHLFMLRJLT-RNJXMRFFSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](O)C(=O)N[C@@H]1CCC[C@H]1C#N	307372596	346001457	/nfs/dbraw/zinc/00/14/57/346001457.db2.gz	QZRORHLFMLRJLT-BIIVOSGPSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](O)C(=O)N[C@@H]1CCC[C@@H]1C#N	307372599	346001660	/nfs/dbraw/zinc/00/16/60/346001660.db2.gz	QZRORHLFMLRJLT-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@H](O)C(=O)N[C@H]1CCC[C@H]1C#N	307372597	346001683	/nfs/dbraw/zinc/00/16/83/346001683.db2.gz	QZRORHLFMLRJLT-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
C#Cc1cnc2c[nH]nc2c1	307373026	346002142	/nfs/dbraw/zinc/00/21/42/346002142.db2.gz	VVJRMJMFKKAEEC-UHFFFAOYSA-N	0	0	143.149	0.891	10	30		ACEERN
C[C@](O)(C=O)c1cscn1	307373820	346002422	/nfs/dbraw/zinc/00/24/22/346002422.db2.gz	SPWDALYHVKFILR-LURJTMIESA-N	0	0	157.194	0.550	10	30		ACEERN
Cc1c(C#N)ccc(=O)n1CCF	307374146	346002544	/nfs/dbraw/zinc/00/25/44/346002544.db2.gz	SZGOLBPXRGBCRM-UHFFFAOYSA-N	0	0	180.182	0.998	10	30		ACEERN
c1ncn(CC[C@@H]2CO2)n1	307374107	346002609	/nfs/dbraw/zinc/00/26/09/346002609.db2.gz	XNNSLFQGVFLBBX-ZCFIWIBFSA-N	0	0	139.158	0.067	10	30		ACEERN
c1ncn(CC[C@H]2CO2)n1	307374106	346002840	/nfs/dbraw/zinc/00/28/40/346002840.db2.gz	XNNSLFQGVFLBBX-LURJTMIESA-N	0	0	139.158	0.067	10	30		ACEERN
C[C@@](O)(C=O)c1cscn1	307373821	346002904	/nfs/dbraw/zinc/00/29/04/346002904.db2.gz	SPWDALYHVKFILR-ZCFIWIBFSA-N	0	0	157.194	0.550	10	30		ACEERN
CC(C)(C)[C@H]1CO[C@@H](C#N)CN1	307376069	346003693	/nfs/dbraw/zinc/00/36/93/346003693.db2.gz	VMDXEWDVNCAZOC-JGVFFNPUSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)(C)[C@@H]1CO[C@@H](C#N)CN1	307376079	346003883	/nfs/dbraw/zinc/00/38/83/346003883.db2.gz	VMDXEWDVNCAZOC-YUMQZZPRSA-N	0	0	168.240	0.913	10	30		ACEERN
C#CCN(C)c1ncc(N)s1	307376408	346003892	/nfs/dbraw/zinc/00/38/92/346003892.db2.gz	BTTYZKGEDTZUQL-UHFFFAOYSA-N	0	0	167.237	0.795	10	30		ACEERN
CC(C)(C)[C@H]1CO[C@H](C#N)CN1	307376065	346003897	/nfs/dbraw/zinc/00/38/97/346003897.db2.gz	VMDXEWDVNCAZOC-HTQZYQBOSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)(C)[C@@H]1CO[C@H](C#N)CN1	307376074	346003930	/nfs/dbraw/zinc/00/39/30/346003930.db2.gz	VMDXEWDVNCAZOC-SFYZADRCSA-N	0	0	168.240	0.913	10	30		ACEERN
CC1CC(=NOCC(N)=O)C1	307377601	346004262	/nfs/dbraw/zinc/00/42/62/346004262.db2.gz	CFGPUKQHXFJXDA-UHFFFAOYSA-N	0	0	156.185	0.274	10	30		ACEERN
CC(C)(O)CCNC1=CC(=O)CC1	307378158	346004893	/nfs/dbraw/zinc/00/48/93/346004893.db2.gz	CONMWIPPDAEFED-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
C#CCCNC(=O)C(C)(C)F	307378436	346004923	/nfs/dbraw/zinc/00/49/23/346004923.db2.gz	WVOJSDFZZXDJIJ-UHFFFAOYSA-N	0	0	157.188	0.874	10	30		ACEERN
Cc1cc(C)c(/C(N)=N/O)cn1	307381704	346006553	/nfs/dbraw/zinc/00/65/53/346006553.db2.gz	AJGHAVKIUNVTNK-UHFFFAOYSA-N	0	0	165.196	0.793	10	30		ACEERN
COC(=O)Cc1cc(C#N)ncc1N	307381589	346006568	/nfs/dbraw/zinc/00/65/68/346006568.db2.gz	HBVPZTHOMWZHFA-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
C[C@@H](NCC#N)c1csnn1	307382603	346006910	/nfs/dbraw/zinc/00/69/10/346006910.db2.gz	BXXROYRZDFOSOL-RXMQYKEDSA-N	0	0	168.225	0.712	10	30		ACEERN
C[C@H](NCC#N)c1csnn1	307382604	346006993	/nfs/dbraw/zinc/00/69/93/346006993.db2.gz	BXXROYRZDFOSOL-YFKPBYRVSA-N	0	0	168.225	0.712	10	30		ACEERN
C=CC(=O)[C@@H]1[C@H]2COC[C@H]21	307383477	346007410	/nfs/dbraw/zinc/00/74/10/346007410.db2.gz	HQEVVTGMODSEMM-BDINMYNLSA-N	0	0	138.166	0.634	10	30		ACEERN
C=C[C@@H](NC)c1cnn(C)n1	307383622	346007945	/nfs/dbraw/zinc/00/79/45/346007945.db2.gz	CNMHWUBKXPSLFZ-ZCFIWIBFSA-N	0	0	152.201	0.262	10	30		ACEERN
C#C[C@H](NN)C1(CC)CC1	307383952	346008028	/nfs/dbraw/zinc/00/80/28/346008028.db2.gz	FKMZDONLEHBXFG-ZETCQYMHSA-N	0	0	138.214	0.642	10	30		ACEERN
C=C(Cl)CN[S@@](C)=O	307383778	346008050	/nfs/dbraw/zinc/00/80/50/346008050.db2.gz	HRHMWKVIWLFHOA-MRVPVSSYSA-N	0	0	153.634	0.622	10	30		ACEERN
C=C[C@H](NC)c1cnn(C)n1	307383621	346008065	/nfs/dbraw/zinc/00/80/65/346008065.db2.gz	CNMHWUBKXPSLFZ-LURJTMIESA-N	0	0	152.201	0.262	10	30		ACEERN
C#C[C@@H](NN)C1(CC)CC1	307383951	346008067	/nfs/dbraw/zinc/00/80/67/346008067.db2.gz	FKMZDONLEHBXFG-SSDOTTSWSA-N	0	0	138.214	0.642	10	30		ACEERN
C=C(Cl)CN[S@](C)=O	307383779	346008177	/nfs/dbraw/zinc/00/81/77/346008177.db2.gz	HRHMWKVIWLFHOA-QMMMGPOBSA-N	0	0	153.634	0.622	10	30		ACEERN
CN(CC#N)C[C@H]1CCC[C@H](O)C1	307386300	346008808	/nfs/dbraw/zinc/00/88/08/346008808.db2.gz	APAHEVJNMWFGHO-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
CN(CC#N)C[C@@H]1CCC[C@H](O)C1	307386302	346008819	/nfs/dbraw/zinc/00/88/19/346008819.db2.gz	APAHEVJNMWFGHO-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
CN(CC#N)C[C@H]1CCC[C@@H](O)C1	307386301	346008882	/nfs/dbraw/zinc/00/88/82/346008882.db2.gz	APAHEVJNMWFGHO-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
CCOC(=O)c1cncc(C#N)c1N	307386858	346009668	/nfs/dbraw/zinc/00/96/68/346009668.db2.gz	MCKDKPHOQNVKNV-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
N#Cc1nccn1Cc1ccon1	307387290	346010009	/nfs/dbraw/zinc/01/00/09/346010009.db2.gz	CHTOJZBDICOPNM-UHFFFAOYSA-N	0	0	174.163	0.791	10	30		ACEERN
N#CCSCC(=O)Nc1cnoc1	307387499	346010170	/nfs/dbraw/zinc/01/01/70/346010170.db2.gz	CYHRUJPYHORNEE-UHFFFAOYSA-N	0	0	197.219	0.870	10	30		ACEERN
COC(=O)Cc1ccc(C#N)c(F)n1	307387757	346010331	/nfs/dbraw/zinc/01/03/31/346010331.db2.gz	NAQXNVHOVILJFQ-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
COC(=O)Cc1ncc(C#N)cc1N	307388764	346010497	/nfs/dbraw/zinc/01/04/97/346010497.db2.gz	OVRUURHGDYFOGL-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CC1(C)CC[C@@](C#N)(CO)C1=O	307388086	346010519	/nfs/dbraw/zinc/01/05/19/346010519.db2.gz	GGCAPCYSNCTSPR-SECBINFHSA-N	0	0	167.208	0.878	10	30		ACEERN
CC1(C)CC[C@](C#N)(CO)C1=O	307388087	346010560	/nfs/dbraw/zinc/01/05/60/346010560.db2.gz	GGCAPCYSNCTSPR-VIFPVBQESA-N	0	0	167.208	0.878	10	30		ACEERN
O=C1CCCN1/N=C/c1cc[nH]c1	307388309	346010611	/nfs/dbraw/zinc/01/06/11/346010611.db2.gz	GSVGOMWGCQHSFX-YRNVUSSQSA-N	0	0	177.207	0.971	10	30		ACEERN
COC1(C)CN(CCS)C1	307389428	346011151	/nfs/dbraw/zinc/01/11/51/346011151.db2.gz	QQXFOKVQAKBMCE-UHFFFAOYSA-N	0	0	161.270	0.637	10	30		ACEERN
CCOC(=O)c1ccnc(C#N)c1N	307389215	346011221	/nfs/dbraw/zinc/01/12/21/346011221.db2.gz	PYTZQGWIHZZPRF-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CN[C@](C)(C#N)[C@H]1CCCCN1	307390714	346011781	/nfs/dbraw/zinc/01/17/81/346011781.db2.gz	UCJJQNAIHOFSIM-RKDXNWHRSA-N	0	0	167.256	0.630	10	30		ACEERN
C#C[C@@H](O)C(C)(F)F	307389939	346011758	/nfs/dbraw/zinc/01/17/58/346011758.db2.gz	AHRVUJINULXQFN-SCSAIBSYSA-N	0	0	120.098	0.636	10	30		ACEERN
CN[C@@](C)(C#N)[C@H]1CCCCN1	307390711	346011793	/nfs/dbraw/zinc/01/17/93/346011793.db2.gz	UCJJQNAIHOFSIM-BDAKNGLRSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H](CO)C1	307390665	346011827	/nfs/dbraw/zinc/01/18/27/346011827.db2.gz	TXAXUSHNAVGMDE-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
CN[C@@](C)(C#N)[C@@H]1CCCCN1	307390713	346011851	/nfs/dbraw/zinc/01/18/51/346011851.db2.gz	UCJJQNAIHOFSIM-IUCAKERBSA-N	0	0	167.256	0.630	10	30		ACEERN
CN[C@](C)(C#N)[C@@H]1CCCCN1	307390712	346011867	/nfs/dbraw/zinc/01/18/67/346011867.db2.gz	UCJJQNAIHOFSIM-DTWKUNHWSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@H](CO)C1	307390662	346011879	/nfs/dbraw/zinc/01/18/79/346011879.db2.gz	TXAXUSHNAVGMDE-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H](CO)C1	307390664	346011896	/nfs/dbraw/zinc/01/18/96/346011896.db2.gz	TXAXUSHNAVGMDE-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
CC1(C)CN(CC=O)[C@H]2COC[C@H]21	307391678	346012263	/nfs/dbraw/zinc/01/22/63/346012263.db2.gz	WUGDUNMAUQTULL-BDAKNGLRSA-N	0	0	183.251	0.542	10	30		ACEERN
CC1(C)CN(CC=O)[C@@H]2COC[C@@H]21	307391679	346012383	/nfs/dbraw/zinc/01/23/83/346012383.db2.gz	WUGDUNMAUQTULL-DTWKUNHWSA-N	0	0	183.251	0.542	10	30		ACEERN
CC1(C)CN(CC=O)[C@@H]2COC[C@H]21	307391681	346012446	/nfs/dbraw/zinc/01/24/46/346012446.db2.gz	WUGDUNMAUQTULL-RKDXNWHRSA-N	0	0	183.251	0.542	10	30		ACEERN
CC1(C)CN(CC=O)[C@H]2COC[C@@H]21	307391680	346012519	/nfs/dbraw/zinc/01/25/19/346012519.db2.gz	WUGDUNMAUQTULL-IUCAKERBSA-N	0	0	183.251	0.542	10	30		ACEERN
Cc1nnsc1[C@H](N)C#N	307392834	346012861	/nfs/dbraw/zinc/01/28/61/346012861.db2.gz	ZZAGHJILEDRSQQ-SCSAIBSYSA-N	0	0	154.198	0.370	10	30		ACEERN
Cc1nnsc1[C@@H](N)C#N	307392833	346012886	/nfs/dbraw/zinc/01/28/86/346012886.db2.gz	ZZAGHJILEDRSQQ-BYPYZUCNSA-N	0	0	154.198	0.370	10	30		ACEERN
C=C(C)C(=O)Cn1cncn1	307392390	346013166	/nfs/dbraw/zinc/01/31/66/346013166.db2.gz	YJUGCDVVDNHALK-UHFFFAOYSA-N	0	0	151.169	0.423	10	30		ACEERN
C=C(C)C(=O)c1nnc(C)n1C	307392951	346013412	/nfs/dbraw/zinc/01/34/12/346013412.db2.gz	LLDCVIJQMTYDKE-UHFFFAOYSA-N	0	0	165.196	0.882	10	30		ACEERN
N#Cc1ccnc(NCCF)c1N	307394301	346014191	/nfs/dbraw/zinc/01/41/91/346014191.db2.gz	DABMAGXJGHPVAD-UHFFFAOYSA-N	0	0	180.186	0.917	10	30		ACEERN
N#CCc1nc2c(N)ncnc2s1	307395620	346015305	/nfs/dbraw/zinc/01/53/05/346015305.db2.gz	HSMLQYDXOXJIQJ-UHFFFAOYSA-N	0	0	191.219	0.735	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@H]1[C@H]2COC[C@H]21	307396069	346015685	/nfs/dbraw/zinc/01/56/85/346015685.db2.gz	ODRTZOJMJNOVDW-RBXMUDONSA-N	0	0	194.234	0.155	10	30		ACEERN
C#CCCNc1ncncc1C#N	307395880	346015830	/nfs/dbraw/zinc/01/58/30/346015830.db2.gz	AHYMMAVVIQMHQY-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H]1[C@H]2COC[C@H]21	307396068	346015931	/nfs/dbraw/zinc/01/59/31/346015931.db2.gz	ODRTZOJMJNOVDW-HXFLIBJXSA-N	0	0	194.234	0.155	10	30		ACEERN
C=CC(=O)[C@@]1(OC)CCOC1	307396842	346016270	/nfs/dbraw/zinc/01/62/70/346016270.db2.gz	SUNUMOSDHPPAIE-MRVPVSSYSA-N	0	0	156.181	0.547	10	30		ACEERN
C=CC(=O)[C@]1(OC)CCOC1	307396843	346016279	/nfs/dbraw/zinc/01/62/79/346016279.db2.gz	SUNUMOSDHPPAIE-QMMMGPOBSA-N	0	0	156.181	0.547	10	30		ACEERN
C#CCONc1ccnc(C(N)=O)c1	307396913	346016338	/nfs/dbraw/zinc/01/63/38/346016338.db2.gz	UAWPNELDMWCKER-UHFFFAOYSA-N	0	0	191.190	0.157	10	30		ACEERN
Cc1nn(C[C@@H](C)O)c(N)c1C#N	307397722	346016751	/nfs/dbraw/zinc/01/67/51/346016751.db2.gz	WVUKPHVELRMDOE-RXMQYKEDSA-N	0	0	180.211	0.026	10	30		ACEERN
CSC(=NCCF)NC#N	307397562	346016737	/nfs/dbraw/zinc/01/67/37/346016737.db2.gz	WDWUPHCVOGZCJN-UHFFFAOYSA-N	0	0	161.205	0.746	10	30		ACEERN
Cc1nn(C[C@H](C)O)c(N)c1C#N	307397723	346016787	/nfs/dbraw/zinc/01/67/87/346016787.db2.gz	WVUKPHVELRMDOE-YFKPBYRVSA-N	0	0	180.211	0.026	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307397845	346016826	/nfs/dbraw/zinc/01/68/26/346016826.db2.gz	RVIBYLROOOORNJ-RBXMUDONSA-N	0	0	194.234	0.297	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307397844	346016932	/nfs/dbraw/zinc/01/69/32/346016932.db2.gz	RVIBYLROOOORNJ-HXFLIBJXSA-N	0	0	194.234	0.297	10	30		ACEERN
C#CC(=O)NCc1ccc(F)cn1	307400505	346018910	/nfs/dbraw/zinc/01/89/10/346018910.db2.gz	HJMWKMJBXKIBIV-UHFFFAOYSA-N	0	0	178.166	0.470	10	30		ACEERN
C#CCCNC(=O)c1n[nH]cc1C	307402193	346019564	/nfs/dbraw/zinc/01/95/64/346019564.db2.gz	CZKXPMKTLJBRNB-UHFFFAOYSA-N	0	0	177.207	0.471	10	30		ACEERN
O=C1C=C(NN2CCCCC2)NC1	307401127	346019610	/nfs/dbraw/zinc/01/96/10/346019610.db2.gz	ARUHCNQPKDPAST-UHFFFAOYSA-N	0	0	181.239	0.831	10	30		ACEERN
C=CCc1nncn1C	307402425	346019986	/nfs/dbraw/zinc/01/99/86/346019986.db2.gz	CAVXYCDGOQJEST-UHFFFAOYSA-N	0	0	123.159	0.544	10	30		ACEERN
C#CCn1cnc(C2CC2)n1	307402311	346020011	/nfs/dbraw/zinc/02/00/11/346020011.db2.gz	APFAEKVFGAEFRL-UHFFFAOYSA-N	0	0	147.181	0.789	10	30		ACEERN
CCNC(=O)C#CC1CCC1	307402740	346020036	/nfs/dbraw/zinc/02/00/36/346020036.db2.gz	BZPKOOLHXKSKQI-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21	307402609	346020060	/nfs/dbraw/zinc/02/00/60/346020060.db2.gz	IHWQWKGXHBZVLY-HRDYMLBCSA-N	0	0	178.235	0.717	10	30		ACEERN
CC(=O)C=C1COCCOC1	307402461	346020202	/nfs/dbraw/zinc/02/02/02/346020202.db2.gz	CFPVKKNJMBZKPM-UHFFFAOYSA-N	0	0	156.181	0.549	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@H]2C[C@H]21	307402600	346020319	/nfs/dbraw/zinc/02/03/19/346020319.db2.gz	IHWQWKGXHBZVLY-DJLDLDEBSA-N	0	0	178.235	0.717	10	30		ACEERN
N#CCC(=O)C[C@H]1CCOC1	307402931	346020694	/nfs/dbraw/zinc/02/06/94/346020694.db2.gz	BASLQYBDVYUKLA-SSDOTTSWSA-N	0	0	153.181	0.896	10	30		ACEERN
N#CCC(=O)C[C@@H]1CCOC1	307402932	346020772	/nfs/dbraw/zinc/02/07/72/346020772.db2.gz	BASLQYBDVYUKLA-ZETCQYMHSA-N	0	0	153.181	0.896	10	30		ACEERN
CC(C)(C#N)c1cncc2nnnn12	307402776	346020802	/nfs/dbraw/zinc/02/08/02/346020802.db2.gz	AWKJNAQCMVSJIY-UHFFFAOYSA-N	0	0	188.194	0.320	10	30		ACEERN
Cc1cc(CN/C(N)=N/O)cs1	307403091	346020811	/nfs/dbraw/zinc/02/08/11/346020811.db2.gz	BMGGAJBSHFOCSK-UHFFFAOYSA-N	0	0	185.252	0.850	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCCC1=O	307402891	346020918	/nfs/dbraw/zinc/02/09/18/346020918.db2.gz	IRARLHWXWFZPAQ-ZETCQYMHSA-N	0	0	165.192	0.105	10	30		ACEERN
C#CC(=O)NC[C@H]1CCCC1=O	307402888	346020965	/nfs/dbraw/zinc/02/09/65/346020965.db2.gz	IRARLHWXWFZPAQ-SSDOTTSWSA-N	0	0	165.192	0.105	10	30		ACEERN
CC(C)(C)[C@H](O)Cn1cnc(C#N)n1	307404125	346021257	/nfs/dbraw/zinc/02/12/57/346021257.db2.gz	CIFKEPCSZVJHFV-SSDOTTSWSA-N	0	0	194.238	0.557	10	30		ACEERN
C#CC(=O)N[C@@](C)(C#N)C(C)C	307403876	346021312	/nfs/dbraw/zinc/02/13/12/346021312.db2.gz	DUHVUWSEBDGMIL-VIFPVBQESA-N	0	0	164.208	0.674	10	30		ACEERN
CC(C)(C)[C@@H](O)Cn1cnc(C#N)n1	307404131	346021439	/nfs/dbraw/zinc/02/14/39/346021439.db2.gz	CIFKEPCSZVJHFV-ZETCQYMHSA-N	0	0	194.238	0.557	10	30		ACEERN
C#CC(=O)N[C@](C)(C#N)C(C)C	307403862	346021557	/nfs/dbraw/zinc/02/15/57/346021557.db2.gz	DUHVUWSEBDGMIL-SECBINFHSA-N	0	0	164.208	0.674	10	30		ACEERN
C#C[C@H]1[C@@H]2CC[C@H]1[C@@H]1CNC(=O)[C@H]21	307403656	346021601	/nfs/dbraw/zinc/02/16/01/346021601.db2.gz	KSZAMVYDMJRWMU-FHNUBNKASA-N	0	0	175.231	0.638	10	30		ACEERN
C#C[C@H](C)Nc1ncc(F)c(N)n1	307404625	346021868	/nfs/dbraw/zinc/02/18/68/346021868.db2.gz	FGNHBLSQVRWWSS-YFKPBYRVSA-N	0	0	180.186	0.632	10	30		ACEERN
C[C@H](CC#N)C(=O)c1cn(C)nn1	307404630	346021847	/nfs/dbraw/zinc/02/18/47/346021847.db2.gz	FGZRQZHRUIQPTM-ZCFIWIBFSA-N	0	0	178.195	0.548	10	30		ACEERN
C#C[C@@H](C)Nc1ncc(F)c(N)n1	307404623	346021984	/nfs/dbraw/zinc/02/19/84/346021984.db2.gz	FGNHBLSQVRWWSS-RXMQYKEDSA-N	0	0	180.186	0.632	10	30		ACEERN
C[C@@H](CC#N)C(=O)c1cn(C)nn1	307404628	346022054	/nfs/dbraw/zinc/02/20/54/346022054.db2.gz	FGZRQZHRUIQPTM-LURJTMIESA-N	0	0	178.195	0.548	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]2C[C@@H]21	307405561	346022388	/nfs/dbraw/zinc/02/23/88/346022388.db2.gz	CSSUALRFIKLCCN-GJMOJQLCSA-N	0	0	149.193	0.534	10	30		ACEERN
COC(=O)c1nc(F)ccc1C#N	307405642	346022438	/nfs/dbraw/zinc/02/24/38/346022438.db2.gz	BPFYUVORMKSGAB-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
Cn1nnc(C2=CCCCC2=O)n1	307405347	346022485	/nfs/dbraw/zinc/02/24/85/346022485.db2.gz	FACHBAJXSUNZSA-UHFFFAOYSA-N	0	0	178.195	0.347	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]2C[C@H]21	307405570	346022611	/nfs/dbraw/zinc/02/26/11/346022611.db2.gz	CSSUALRFIKLCCN-XLPZGREQSA-N	0	0	149.193	0.534	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1nonc1C	307405430	346022689	/nfs/dbraw/zinc/02/26/89/346022689.db2.gz	FALVPIWYGXUQRU-SSDOTTSWSA-N	0	0	179.223	0.832	10	30		ACEERN
CC#CC(=O)N[C@H]1[C@H]2CCC[C@H]21	307405994	346022978	/nfs/dbraw/zinc/02/29/78/346022978.db2.gz	CCQSDZKXRFUSNL-DIYOJNKTSA-N	0	0	163.220	0.924	10	30		ACEERN
CCCNC1(C#N)COCCOC1	307406030	346023028	/nfs/dbraw/zinc/02/30/28/346023028.db2.gz	DCGJGHMGMBISEH-UHFFFAOYSA-N	0	0	184.239	0.295	10	30		ACEERN
OCC#CCNc1ccnc(Cl)n1	307406433	346023144	/nfs/dbraw/zinc/02/31/44/346023144.db2.gz	KDOKYTSFWJAWRJ-UHFFFAOYSA-N	0	0	197.625	0.538	10	30		ACEERN
C/C(=N/n1cnnc1)c1ccc[nH]1	307407297	346023720	/nfs/dbraw/zinc/02/37/20/346023720.db2.gz	FNGULFJDXMFJNL-GHXNOFRVSA-N	0	0	175.195	0.879	10	30		ACEERN
C#CC(=O)N[C@H]1CC[N@@H+](C)C[C@H]1C	307409156	346025279	/nfs/dbraw/zinc/02/52/79/346025279.db2.gz	NACXVFRSNCZFRU-BDAKNGLRSA-N	0	0	180.251	0.076	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[N@@H+](C)C[C@H]1C	307409159	346025286	/nfs/dbraw/zinc/02/52/86/346025286.db2.gz	NACXVFRSNCZFRU-RKDXNWHRSA-N	0	0	180.251	0.076	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[N@@H+](C)C[C@@H]1C	307409157	346025496	/nfs/dbraw/zinc/02/54/96/346025496.db2.gz	NACXVFRSNCZFRU-DTWKUNHWSA-N	0	0	180.251	0.076	10	30		ACEERN
C#CC(=O)N[C@H]1CC[N@@H+](C)C[C@@H]1C	307409158	346025514	/nfs/dbraw/zinc/02/55/14/346025514.db2.gz	NACXVFRSNCZFRU-IUCAKERBSA-N	0	0	180.251	0.076	10	30		ACEERN
C#CCOC(=O)NC1CCC(O)CC1	307411098	346026772	/nfs/dbraw/zinc/02/67/72/346026772.db2.gz	PJNQQWQBKAEOSQ-UHFFFAOYSA-N	0	0	197.234	0.649	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H]1C(F)F	307410480	346026785	/nfs/dbraw/zinc/02/67/85/346026785.db2.gz	OVWRIBGUMBSJOJ-WDSKDSINSA-N	0	0	173.162	0.780	10	30		ACEERN
CN[C@@H](C#N)c1csnn1	307412159	346027217	/nfs/dbraw/zinc/02/72/17/346027217.db2.gz	IBFGAAXDOGCIPG-BYPYZUCNSA-N	0	0	154.198	0.322	10	30		ACEERN
C=CCCNc1ncnc(N)n1	307411888	346027263	/nfs/dbraw/zinc/02/72/63/346027263.db2.gz	KIVSIDUUWUZIKC-UHFFFAOYSA-N	0	0	165.200	0.442	10	30		ACEERN
CN[C@H](C#N)c1csnn1	307412162	346027318	/nfs/dbraw/zinc/02/73/18/346027318.db2.gz	IBFGAAXDOGCIPG-SCSAIBSYSA-N	0	0	154.198	0.322	10	30		ACEERN
CC(=NN)c1cc[nH]c(=O)c1	307413638	346028162	/nfs/dbraw/zinc/02/81/62/346028162.db2.gz	ITFPYHXFTSTDGG-YHYXMXQVSA-N	0	0	151.169	0.470	10	30		ACEERN
S=C1N=NCN1N=Cc1ncc[nH]1	307414349	346028403	/nfs/dbraw/zinc/02/84/03/346028403.db2.gz	TVKVRINQKMFNJA-XCVCLJGOSA-N	0	0	194.223	0.172	10	30		ACEERN
C=CCn1nc(N)sc1=O	307414385	346028505	/nfs/dbraw/zinc/02/85/05/346028505.db2.gz	JEVHUPLBLGKSOH-UHFFFAOYSA-N	0	0	157.198	0.073	10	30		ACEERN
CCc1ncc(C(=O)NO)[nH]1	307414728	346029156	/nfs/dbraw/zinc/02/91/56/346029156.db2.gz	JIGAVYZPBUIMTJ-UHFFFAOYSA-N	0	0	155.157	0.091	10	30		ACEERN
Cn1cc([C@H]2CCC[C@@H](C=O)O2)nn1	307415508	346029330	/nfs/dbraw/zinc/02/93/30/346029330.db2.gz	KMDXFYJCRQENDW-IONNQARKSA-N	0	0	195.222	0.624	10	30		ACEERN
Cn1cc([C@H]2CCC[C@H](C=O)O2)nn1	307415509	346029529	/nfs/dbraw/zinc/02/95/29/346029529.db2.gz	KMDXFYJCRQENDW-VXNVDRBHSA-N	0	0	195.222	0.624	10	30		ACEERN
Cn1cc([C@@H]2CCC[C@H](C=O)O2)nn1	307415505	346029567	/nfs/dbraw/zinc/02/95/67/346029567.db2.gz	KMDXFYJCRQENDW-APPZFPTMSA-N	0	0	195.222	0.624	10	30		ACEERN
Cn1cc([C@@H]2CCC[C@@H](C=O)O2)nn1	307415506	346029708	/nfs/dbraw/zinc/02/97/08/346029708.db2.gz	KMDXFYJCRQENDW-CBAPKCEASA-N	0	0	195.222	0.624	10	30		ACEERN
CC[C@@](C)(C#N)C1(O)COCCOC1	307416460	346029997	/nfs/dbraw/zinc/02/99/97/346029997.db2.gz	KGNQSUHEPYDIJH-VIFPVBQESA-N	0	0	199.250	0.704	10	30		ACEERN
CC[C@](C)(C#N)C1(O)COCCOC1	307416456	346030062	/nfs/dbraw/zinc/03/00/62/346030062.db2.gz	KGNQSUHEPYDIJH-SECBINFHSA-N	0	0	199.250	0.704	10	30		ACEERN
C#Cc1cc(=O)[nH]c(CC)n1	307416840	346030169	/nfs/dbraw/zinc/03/01/69/346030169.db2.gz	WAUDAOIQUWVGQK-UHFFFAOYSA-N	0	0	148.165	0.726	10	30		ACEERN
C#Cc1cc(=O)[nH]cn1	307417330	346030475	/nfs/dbraw/zinc/03/04/75/346030475.db2.gz	OGLHBKBVANTORX-UHFFFAOYSA-N	0	0	120.111	0.164	10	30		ACEERN
N/N=C1/CCc2c1ccc(O)c2O	307417586	346030546	/nfs/dbraw/zinc/03/05/46/346030546.db2.gz	WFYWMWBHVOXELJ-XFFZJAGNSA-N	0	0	178.191	0.707	10	30		ACEERN
N#CC1(NC(=O)C2COC2)CCC1	307417634	346030548	/nfs/dbraw/zinc/03/05/48/346030548.db2.gz	WOHGWZIJCLBTPZ-UHFFFAOYSA-N	0	0	180.207	0.195	10	30		ACEERN
N#Cc1nccc(OCC(F)F)n1	307418072	346030586	/nfs/dbraw/zinc/03/05/86/346030586.db2.gz	PCFJJOJHTSTPFB-UHFFFAOYSA-N	0	0	185.133	0.992	10	30		ACEERN
C#CCCNC(=O)N1CCC1	307417596	346030613	/nfs/dbraw/zinc/03/06/13/346030613.db2.gz	WJFVMBDSAJEAGQ-UHFFFAOYSA-N	0	0	152.197	0.425	10	30		ACEERN
C#CCON=c1cc(Cl)[nH]c(N)n1	307419332	346031137	/nfs/dbraw/zinc/03/11/37/346031137.db2.gz	HIYKWZYAZYXDCT-UHFFFAOYSA-N	0	0	198.613	0.689	10	30		ACEERN
O=C(C1=COCC1)c1cncnc1	307419906	346031190	/nfs/dbraw/zinc/03/11/90/346031190.db2.gz	ITENUSOIMCNJQF-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
C=C(Cl)CS(=O)(=O)CCO	307420767	346031948	/nfs/dbraw/zinc/03/19/48/346031948.db2.gz	ZOLZCVYIMFNGGD-UHFFFAOYSA-N	0	0	184.644	0.146	10	30		ACEERN
C[C@](C#N)(CO)NC1CC1	307422449	346032523	/nfs/dbraw/zinc/03/25/23/346032523.db2.gz	MWWCTQUCHAMWLA-ZETCQYMHSA-N	0	0	140.186	0.013	10	30		ACEERN
C[C@@](C#N)(CO)NC1CC1	307422439	346032774	/nfs/dbraw/zinc/03/27/74/346032774.db2.gz	MWWCTQUCHAMWLA-SSDOTTSWSA-N	0	0	140.186	0.013	10	30		ACEERN
C[C@@H]1C[C@H](O)CN(CCC#N)C1	307425516	346033665	/nfs/dbraw/zinc/03/36/65/346033665.db2.gz	OQWYTZQCCDKEST-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
CONC(=O)N[C@@H]1CC[C@@H](C#N)C1	307424574	346033740	/nfs/dbraw/zinc/03/37/40/346033740.db2.gz	OADLEJVAALFHLA-RNFRBKRXSA-N	0	0	183.211	0.539	10	30		ACEERN
CONC(=O)N[C@H]1CC[C@H](C#N)C1	307424565	346033875	/nfs/dbraw/zinc/03/38/75/346033875.db2.gz	OADLEJVAALFHLA-BQBZGAKWSA-N	0	0	183.211	0.539	10	30		ACEERN
CONC(=O)N[C@H]1CC[C@@H](C#N)C1	307424577	346033877	/nfs/dbraw/zinc/03/38/77/346033877.db2.gz	OADLEJVAALFHLA-RQJHMYQMSA-N	0	0	183.211	0.539	10	30		ACEERN
N#CCc1ncncc1F	307426539	346034114	/nfs/dbraw/zinc/03/41/14/346034114.db2.gz	QJVMRODQLTWJEE-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
N/C(=N\O)c1cnn(CC2CC2)c1	307425889	346034143	/nfs/dbraw/zinc/03/41/43/346034143.db2.gz	PYTDRPLGEYRUBI-UHFFFAOYSA-N	0	0	180.211	0.388	10	30		ACEERN
CC1CN(c2cc(C#N)ncn2)C1	307426423	346034343	/nfs/dbraw/zinc/03/43/43/346034343.db2.gz	PRLGVRWLPMRBSM-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
CC(=O)/C(C)=C/c1cnn(C)n1	307426577	346034406	/nfs/dbraw/zinc/03/44/06/346034406.db2.gz	QPHCQZOYQRPUAA-GQCTYLIASA-N	0	0	165.196	0.807	10	30		ACEERN
C[C@@H](C#N)NC(=O)C1(F)CCC1	307426946	346034607	/nfs/dbraw/zinc/03/46/07/346034607.db2.gz	PXVDYMRZORMQKM-LURJTMIESA-N	0	0	170.187	0.907	10	30		ACEERN
CC[C@H](C#N)N1CC(=O)N[C@@H](C)C1	307428324	346035187	/nfs/dbraw/zinc/03/51/87/346035187.db2.gz	UAPSBXCEHSRZOR-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@@H](C#N)N1CC(=O)N[C@H](C)C1	307428325	346035213	/nfs/dbraw/zinc/03/52/13/346035213.db2.gz	UAPSBXCEHSRZOR-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@H](C#N)N1CC(=O)N[C@H](C)C1	307428323	346035222	/nfs/dbraw/zinc/03/52/22/346035222.db2.gz	UAPSBXCEHSRZOR-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
CC[C@@H](C#N)N1CC(=O)N[C@@H](C)C1	307428327	346035281	/nfs/dbraw/zinc/03/52/81/346035281.db2.gz	UAPSBXCEHSRZOR-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
N#Cc1ncc([N+](=O)[O-])cc1N	307430111	346035596	/nfs/dbraw/zinc/03/55/96/346035596.db2.gz	JVCYAPYCRHOSFC-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
COC(=O)c1c(F)cncc1C#N	307429808	346035910	/nfs/dbraw/zinc/03/59/10/346035910.db2.gz	VOCBTLGTIDXLMV-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
COC(=O)Cc1cnc(C#N)cc1N	307429619	346035929	/nfs/dbraw/zinc/03/59/29/346035929.db2.gz	JEAJIRLSLOKCIA-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CNC(=S)N[C@H]1CC[C@@H](C#N)C1	307431603	346036210	/nfs/dbraw/zinc/03/62/10/346036210.db2.gz	XWSBEOSPSSLVIV-RQJHMYQMSA-N	0	0	183.280	0.773	10	30		ACEERN
C/C=C/C(=O)c1nncn1C	307431357	346036155	/nfs/dbraw/zinc/03/61/55/346036155.db2.gz	XQILJKVXIXIHJM-ONEGZZNKSA-N	0	0	151.169	0.574	10	30		ACEERN
CNC(=S)N[C@H]1CC[C@H](C#N)C1	307431600	346036158	/nfs/dbraw/zinc/03/61/58/346036158.db2.gz	XWSBEOSPSSLVIV-BQBZGAKWSA-N	0	0	183.280	0.773	10	30		ACEERN
CNC(=S)N[C@@H]1CC[C@@H](C#N)C1	307431602	346036309	/nfs/dbraw/zinc/03/63/09/346036309.db2.gz	XWSBEOSPSSLVIV-RNFRBKRXSA-N	0	0	183.280	0.773	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCOCC1	307434198	346037767	/nfs/dbraw/zinc/03/77/67/346037767.db2.gz	QWGULJHSHGGJRL-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCOCC1	307434202	346038029	/nfs/dbraw/zinc/03/80/29/346038029.db2.gz	QWGULJHSHGGJRL-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
Cc1cc(=O)[nH]c(C)c1C(N)=NO	307435126	346038379	/nfs/dbraw/zinc/03/83/79/346038379.db2.gz	PQGKGKUJAQRJJI-UHFFFAOYSA-N	0	0	181.195	0.499	10	30		ACEERN
CC1(O)CN(C2=CC(=O)CC2)C1	307434699	346038452	/nfs/dbraw/zinc/03/84/52/346038452.db2.gz	MNFRKZSICIOKGX-UHFFFAOYSA-N	0	0	167.208	0.300	10	30		ACEERN
COC(=O)c1ccc(F)nc1C#N	307434679	346038481	/nfs/dbraw/zinc/03/84/81/346038481.db2.gz	MMDRXLVTICADSH-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
O=C(C1=COCC1)c1ccncn1	307435712	346038484	/nfs/dbraw/zinc/03/84/84/346038484.db2.gz	SCXRTTLSDLTIDB-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
C[S@@](=O)Nc1ccc(N)cc1C#N	307434808	346038629	/nfs/dbraw/zinc/03/86/29/346038629.db2.gz	KFUBRYJAAIDTEY-CYBMUJFWSA-N	0	0	195.247	0.846	10	30		ACEERN
C[S@](=O)Nc1ccc(N)cc1C#N	307434809	346038633	/nfs/dbraw/zinc/03/86/33/346038633.db2.gz	KFUBRYJAAIDTEY-ZDUSSCGKSA-N	0	0	195.247	0.846	10	30		ACEERN
C#CCNc1cc(C#N)nc(C)n1	307436936	346039607	/nfs/dbraw/zinc/03/96/07/346039607.db2.gz	QABRYKQBURAXKQ-UHFFFAOYSA-N	0	0	172.191	0.702	10	30		ACEERN
C#CCON=c1ccc([N+](=O)[O-])c[n-]1	307437592	346039708	/nfs/dbraw/zinc/03/97/08/346039708.db2.gz	USUGKPWFSOOVNU-UHFFFAOYSA-N	0	0	193.162	0.967	10	30		ACEERN
CC(C)[C@H](C)N1CCNC[C@H]1C#N	307438196	346040053	/nfs/dbraw/zinc/04/00/53/346040053.db2.gz	RJXVFGATRLXKEF-VHSXEESVSA-N	0	0	181.283	0.828	10	30		ACEERN
CC(C)[C@@H](C)N1CCNC[C@H]1C#N	307438194	346040119	/nfs/dbraw/zinc/04/01/19/346040119.db2.gz	RJXVFGATRLXKEF-NXEZZACHSA-N	0	0	181.283	0.828	10	30		ACEERN
C#CC[NH2+][C@H]1C=C[C@H](C(=O)[O-])C1	307438211	346040145	/nfs/dbraw/zinc/04/01/45/346040145.db2.gz	RLUGBTZIKDVNCX-YUMQZZPRSA-N	0	0	165.192	0.239	10	30		ACEERN
C#CC[NH2+][C@H]1C=C[C@@H](C(=O)[O-])C1	307438210	346040183	/nfs/dbraw/zinc/04/01/83/346040183.db2.gz	RLUGBTZIKDVNCX-SFYZADRCSA-N	0	0	165.192	0.239	10	30		ACEERN
C#CC[NH2+][C@@H]1C=C[C@@H](C(=O)[O-])C1	307438208	346040186	/nfs/dbraw/zinc/04/01/86/346040186.db2.gz	RLUGBTZIKDVNCX-HTQZYQBOSA-N	0	0	165.192	0.239	10	30		ACEERN
COC(=O)Cc1cnc(F)c(C#N)c1	307438383	346040252	/nfs/dbraw/zinc/04/02/52/346040252.db2.gz	TWIHYYCGBKAQGO-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C#CC[NH2+][C@@H]1C=C[C@H](C(=O)[O-])C1	307438209	346040257	/nfs/dbraw/zinc/04/02/57/346040257.db2.gz	RLUGBTZIKDVNCX-JGVFFNPUSA-N	0	0	165.192	0.239	10	30		ACEERN
CC(C)[C@@H](C)N1CCNC[C@@H]1C#N	307438197	346040302	/nfs/dbraw/zinc/04/03/02/346040302.db2.gz	RJXVFGATRLXKEF-ZJUUUORDSA-N	0	0	181.283	0.828	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCCOC1	307439209	346040646	/nfs/dbraw/zinc/04/06/46/346040646.db2.gz	WRCIFJYGPBWEJB-QMMMGPOBSA-N	0	0	182.223	0.098	10	30		ACEERN
CCOC(=O)c1cc(N)cnc1C#N	307439169	346040887	/nfs/dbraw/zinc/04/08/87/346040887.db2.gz	VBWDVBHYKRELQL-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C[C@@](O)(C=O)C1=COCC1	307439781	346041284	/nfs/dbraw/zinc/04/12/84/346041284.db2.gz	WDQFMCATOBWHQS-SSDOTTSWSA-N	0	0	142.154	0.241	10	30		ACEERN
C[C@](O)(C=O)C1=COCC1	307439782	346041387	/nfs/dbraw/zinc/04/13/87/346041387.db2.gz	WDQFMCATOBWHQS-ZETCQYMHSA-N	0	0	142.154	0.241	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]1C1CC1	307441444	346041677	/nfs/dbraw/zinc/04/16/77/346041677.db2.gz	APAULIXQPGDDDG-DTWKUNHWSA-N	0	0	163.220	0.924	10	30		ACEERN
CNC(=NN)c1sccc1F	307441449	346041695	/nfs/dbraw/zinc/04/16/95/346041695.db2.gz	AFQRCWCFMXKVGS-UHFFFAOYSA-N	0	0	173.216	0.727	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H]1C1CC1	307441438	346041799	/nfs/dbraw/zinc/04/17/99/346041799.db2.gz	APAULIXQPGDDDG-BDAKNGLRSA-N	0	0	163.220	0.924	10	30		ACEERN
CCOC(=O)c1ccc(N)nc1C#N	307441018	346041871	/nfs/dbraw/zinc/04/18/71/346041871.db2.gz	YXQJXDDZUXQNDQ-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]1C1CC1	307441454	346042199	/nfs/dbraw/zinc/04/21/99/346042199.db2.gz	APAULIXQPGDDDG-RKDXNWHRSA-N	0	0	163.220	0.924	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H]1C1CC1	307441450	346042211	/nfs/dbraw/zinc/04/22/11/346042211.db2.gz	APAULIXQPGDDDG-IUCAKERBSA-N	0	0	163.220	0.924	10	30		ACEERN
Cn1ncc([C@@H](C#N)N2CCCC2)n1	307442802	346043017	/nfs/dbraw/zinc/04/30/17/346043017.db2.gz	NYEMFLARQPXFNW-SECBINFHSA-N	0	0	191.238	0.476	10	30		ACEERN
N/C(=N\O)N[C@@H]1CCCC1(F)F	307442953	346043545	/nfs/dbraw/zinc/04/35/45/346043545.db2.gz	BHGJLUFDVPWZIK-SCSAIBSYSA-N	0	0	179.170	0.468	10	30		ACEERN
N/C(=N\O)N[C@H]1CCCC1(F)F	307442951	346043601	/nfs/dbraw/zinc/04/36/01/346043601.db2.gz	BHGJLUFDVPWZIK-BYPYZUCNSA-N	0	0	179.170	0.468	10	30		ACEERN
COC[C@@H](O)C1(C#N)CCC1	307443814	346043789	/nfs/dbraw/zinc/04/37/89/346043789.db2.gz	CRMAECUXOHEKGH-SSDOTTSWSA-N	0	0	155.197	0.688	10	30		ACEERN
C[S@@](=O)N1CCCC[C@H]1C=O	307444341	346043803	/nfs/dbraw/zinc/04/38/03/346043803.db2.gz	OPBNARYKFHJHSL-WRWORJQWSA-N	0	0	175.253	0.333	10	30		ACEERN
C[S@@](=O)N1CCCC[C@@H]1C=O	307444339	346043871	/nfs/dbraw/zinc/04/38/71/346043871.db2.gz	OPBNARYKFHJHSL-RDDDGLTNSA-N	0	0	175.253	0.333	10	30		ACEERN
C[S@](=O)N1CCCC[C@@H]1C=O	307444336	346043898	/nfs/dbraw/zinc/04/38/98/346043898.db2.gz	OPBNARYKFHJHSL-HQJQHLMTSA-N	0	0	175.253	0.333	10	30		ACEERN
C[S@](=O)N1CCCC[C@H]1C=O	307444333	346044038	/nfs/dbraw/zinc/04/40/38/346044038.db2.gz	OPBNARYKFHJHSL-CPCISQLKSA-N	0	0	175.253	0.333	10	30		ACEERN
COC[C@H](O)C1(C#N)CCC1	307443815	346044071	/nfs/dbraw/zinc/04/40/71/346044071.db2.gz	CRMAECUXOHEKGH-ZETCQYMHSA-N	0	0	155.197	0.688	10	30		ACEERN
COC(=O)c1ccnc(C#N)c1N	307445460	346044963	/nfs/dbraw/zinc/04/49/63/346044963.db2.gz	FLROAQBTJFHNIU-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#Cc1cnn(Cc2ncccn2)c1	307446819	346045626	/nfs/dbraw/zinc/04/56/26/346045626.db2.gz	HZTIDPYQBHPQRK-UHFFFAOYSA-N	0	0	185.190	0.593	10	30		ACEERN
C=CCCOCC(=O)NC	307446304	346045769	/nfs/dbraw/zinc/04/57/69/346045769.db2.gz	CXWSPQPUFSHRDG-UHFFFAOYSA-N	0	0	143.186	0.325	10	30		ACEERN
CC(=O)c1cn(CC#N)c(C)n1	307447565	346045994	/nfs/dbraw/zinc/04/59/94/346045994.db2.gz	JQWDXAVZZVQZMH-UHFFFAOYSA-N	0	0	163.180	0.918	10	30		ACEERN
C#C[C@@H](C)Nc1ccn(C)c(=O)c1	307448228	346046468	/nfs/dbraw/zinc/04/64/68/346046468.db2.gz	YQSQUAZARPOZPV-MRVPVSSYSA-N	0	0	176.219	0.819	10	30		ACEERN
C#C[C@H](C)Nc1ccn(C)c(=O)c1	307448229	346046756	/nfs/dbraw/zinc/04/67/56/346046756.db2.gz	YQSQUAZARPOZPV-QMMMGPOBSA-N	0	0	176.219	0.819	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1C[C@@H]1CO1	307449290	346047014	/nfs/dbraw/zinc/04/70/14/346047014.db2.gz	MPQHNJZZFSVVNO-SECBINFHSA-N	0	0	190.202	0.427	10	30		ACEERN
C#CCOC(=O)N[C@H](C)C#C	307449183	346047019	/nfs/dbraw/zinc/04/70/19/346047019.db2.gz	NEQYJDYSVDKPHT-SSDOTTSWSA-N	0	0	151.165	0.368	10	30		ACEERN
C#CCOC(=O)N[C@@H](C)C#C	307449184	346047048	/nfs/dbraw/zinc/04/70/48/346047048.db2.gz	NEQYJDYSVDKPHT-ZETCQYMHSA-N	0	0	151.165	0.368	10	30		ACEERN
COC(=O)Cc1cc(N)cnc1C#N	307449639	346047237	/nfs/dbraw/zinc/04/72/37/346047237.db2.gz	NQWGVEAFSSSUBH-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
COC(=O)c1cc(N)c(N)cc1C#N	307450509	346047771	/nfs/dbraw/zinc/04/77/71/346047771.db2.gz	PJGCNMRXJPKWOI-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C#CCCNc1nc(C(N)=O)cs1	307450888	346048288	/nfs/dbraw/zinc/04/82/88/346048288.db2.gz	QOJDKLAQJGOLJX-UHFFFAOYSA-N	0	0	195.247	0.677	10	30		ACEERN
C#CCN(CC)[C@@H](C)C#N	307452645	346048717	/nfs/dbraw/zinc/04/87/17/346048717.db2.gz	UASIAMVCBNRXRN-QMMMGPOBSA-N	0	0	136.198	0.854	10	30		ACEERN
N#CCNCC1=CCOCC1	307453280	346049125	/nfs/dbraw/zinc/04/91/25/346049125.db2.gz	RYKJNCGVNBXDKD-UHFFFAOYSA-N	0	0	152.197	0.446	10	30		ACEERN
Cc1nnc(CCC=O)n1C	307453283	346049378	/nfs/dbraw/zinc/04/93/78/346049378.db2.gz	RYMRUJPLMKVMGW-UHFFFAOYSA-N	0	0	153.185	0.255	10	30		ACEERN
C#CCn1ccnc1C(C)=O	307454283	346049727	/nfs/dbraw/zinc/04/97/27/346049727.db2.gz	WCQNHZXBFXOHJH-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
Cc1nnsc1C/C(N)=N/O	307453961	346050012	/nfs/dbraw/zinc/05/00/12/346050012.db2.gz	VUXPEJVXVKSVTK-UHFFFAOYSA-N	0	0	172.213	0.135	10	30		ACEERN
N#Cc1cnc([N+](=O)[O-])c(N)c1	307454562	346050705	/nfs/dbraw/zinc/05/07/05/346050705.db2.gz	XTPGEEXIFBGZBA-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C#CCNC(=S)N1CCCCC1	307456773	346051380	/nfs/dbraw/zinc/05/13/80/346051380.db2.gz	DYTWZEZTJBHWEG-UHFFFAOYSA-N	0	0	182.292	0.980	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1cn[nH]c1	307456191	346051555	/nfs/dbraw/zinc/05/15/55/346051555.db2.gz	DIHRNHSOWWNYCH-ZCFIWIBFSA-N	0	0	178.195	0.553	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1cn[nH]c1	307456190	346051629	/nfs/dbraw/zinc/05/16/29/346051629.db2.gz	DIHRNHSOWWNYCH-LURJTMIESA-N	0	0	178.195	0.553	10	30		ACEERN
C=C(Cl)C(=O)NCC#N	307457038	346052122	/nfs/dbraw/zinc/05/21/22/346052122.db2.gz	FFKXLMVGPMWREY-UHFFFAOYSA-N	0	0	144.561	0.379	10	30		ACEERN
c1cc(CN=Nc2nc[nH]n2)c[nH]1	307457723	346052913	/nfs/dbraw/zinc/05/29/13/346052913.db2.gz	GKKWVGFIFQGPTD-ONNFQVAWSA-N	0	0	176.183	0.579	10	30		ACEERN
C[C@H](C#N)Nc1n[nH]cc1C#N	307459235	346053358	/nfs/dbraw/zinc/05/33/58/346053358.db2.gz	DRNIJSVAUWZBON-RXMQYKEDSA-N	0	0	161.168	0.605	10	30		ACEERN
C/C(=N/n1cnnc1)c1ncc[nH]1	307459373	346053371	/nfs/dbraw/zinc/05/33/71/346053371.db2.gz	ASVBIRIMTQNTRP-SDQBBNPISA-N	0	0	176.183	0.274	10	30		ACEERN
C[C@@H](C#N)Nc1n[nH]cc1C#N	307459241	346053375	/nfs/dbraw/zinc/05/33/75/346053375.db2.gz	DRNIJSVAUWZBON-YFKPBYRVSA-N	0	0	161.168	0.605	10	30		ACEERN
C[C@@](O)(CC=O)c1cscn1	307460495	346053809	/nfs/dbraw/zinc/05/38/09/346053809.db2.gz	FMKMHZHTRRCSAM-SSDOTTSWSA-N	0	0	171.221	0.940	10	30		ACEERN
C[C@](O)(CC=O)c1cscn1	307460497	346053824	/nfs/dbraw/zinc/05/38/24/346053824.db2.gz	FMKMHZHTRRCSAM-ZETCQYMHSA-N	0	0	171.221	0.940	10	30		ACEERN
C#C[C@@H](NN)C1CC(F)(F)C1	307459490	346053867	/nfs/dbraw/zinc/05/38/67/346053867.db2.gz	FHKJTWFQSABCDO-ZCFIWIBFSA-N	0	0	160.167	0.497	10	30		ACEERN
C#C[C@H](NN)C1CC(F)(F)C1	307459482	346053980	/nfs/dbraw/zinc/05/39/80/346053980.db2.gz	FHKJTWFQSABCDO-LURJTMIESA-N	0	0	160.167	0.497	10	30		ACEERN
N#C[C@]1(CO)CCCC1=O	307460582	346054203	/nfs/dbraw/zinc/05/42/03/346054203.db2.gz	FPURJKLZMISHKV-ZETCQYMHSA-N	0	0	139.154	0.242	10	30		ACEERN
CCN(CC)C1(C#N)COCCOC1	307460799	346054228	/nfs/dbraw/zinc/05/42/28/346054228.db2.gz	FHKFOPVRDZVKTC-UHFFFAOYSA-N	0	0	198.266	0.637	10	30		ACEERN
C#CCNC(=O)c1cnc(NC)s1	307460931	346054276	/nfs/dbraw/zinc/05/42/76/346054276.db2.gz	BBSIWTGJRLTQAF-UHFFFAOYSA-N	0	0	195.247	0.548	10	30		ACEERN
C=C(C)[C@@H]1N[C@@H](CCC)C(=O)NC1=O	307460785	346054310	/nfs/dbraw/zinc/05/43/10/346054310.db2.gz	FGYRMDWBRCGOQK-YUMQZZPRSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C(C)[C@@H]1N[C@H](CCC)C(=O)NC1=O	307460778	346054419	/nfs/dbraw/zinc/05/44/19/346054419.db2.gz	FGYRMDWBRCGOQK-SFYZADRCSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C(C)[C@H]1N[C@@H](CCC)C(=O)NC1=O	307460771	346054432	/nfs/dbraw/zinc/05/44/32/346054432.db2.gz	FGYRMDWBRCGOQK-JGVFFNPUSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C(C)[C@H]1N[C@H](CCC)C(=O)NC1=O	307460763	346054541	/nfs/dbraw/zinc/05/45/41/346054541.db2.gz	FGYRMDWBRCGOQK-HTQZYQBOSA-N	0	0	196.250	0.346	10	30		ACEERN
N#C[C@@]1(CO)CCCC1=O	307460576	346054562	/nfs/dbraw/zinc/05/45/62/346054562.db2.gz	FPURJKLZMISHKV-SSDOTTSWSA-N	0	0	139.154	0.242	10	30		ACEERN
C#C[C@](C)(CC)N1CCNC1=O	307461836	346054857	/nfs/dbraw/zinc/05/48/57/346054857.db2.gz	BIRIGKIRSDHRSR-SECBINFHSA-N	0	0	166.224	0.814	10	30		ACEERN
C#CCCNC(=O)C1=CCC1	307461786	346054865	/nfs/dbraw/zinc/05/48/65/346054865.db2.gz	GCARJODXCNTYOE-UHFFFAOYSA-N	0	0	149.193	0.846	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1OCC[C@H]1C	307461875	346054943	/nfs/dbraw/zinc/05/49/43/346054943.db2.gz	BJCUZMARQQFYKW-HLTSFMKQSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@@](C)(CC)N1CCNC1=O	307461846	346054958	/nfs/dbraw/zinc/05/49/58/346054958.db2.gz	BIRIGKIRSDHRSR-VIFPVBQESA-N	0	0	166.224	0.814	10	30		ACEERN
N#CCOCc1ncc[nH]1	307462252	346054991	/nfs/dbraw/zinc/05/49/91/346054991.db2.gz	GJDHXOZZVJZXCF-UHFFFAOYSA-N	0	0	137.142	0.450	10	30		ACEERN
C=C(C)CNC(=O)C1COC1	307462341	346054998	/nfs/dbraw/zinc/05/49/98/346054998.db2.gz	GKIKMSRKGWXMCN-UHFFFAOYSA-N	0	0	155.197	0.325	10	30		ACEERN
C#CCONC(=O)c1coc(C)c1	307462076	346055009	/nfs/dbraw/zinc/05/50/09/346055009.db2.gz	FUJRNYNFOPAXRI-UHFFFAOYSA-N	0	0	179.175	0.883	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H]1CSC(=O)C1	307463077	346055556	/nfs/dbraw/zinc/05/55/56/346055556.db2.gz	GMNJLFMGSJJGCC-NKWVEPMBSA-N	0	0	197.259	0.404	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H]1CSC(=O)C1	307463079	346055643	/nfs/dbraw/zinc/05/56/43/346055643.db2.gz	GMNJLFMGSJJGCC-RNFRBKRXSA-N	0	0	197.259	0.404	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1C[C@H]1CC	307462711	346055676	/nfs/dbraw/zinc/05/56/76/346055676.db2.gz	FBHNLXNBQJJZGQ-BWZBUEFSSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1CSC(=O)C1	307463076	346055686	/nfs/dbraw/zinc/05/56/86/346055686.db2.gz	GMNJLFMGSJJGCC-BQBZGAKWSA-N	0	0	197.259	0.404	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@]1(C)C[C@@H]1F	307464087	346056013	/nfs/dbraw/zinc/05/60/13/346056013.db2.gz	HHDBKMIOBYAMSG-GKROBHDKSA-N	0	0	170.187	0.763	10	30		ACEERN
C#CCON=c1[nH]cccc1N	307463886	346056074	/nfs/dbraw/zinc/05/60/74/346056074.db2.gz	FRAIGPAGCATBTK-UHFFFAOYSA-N	0	0	163.180	0.641	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@]1(C)C[C@@H]1F	307464086	346056179	/nfs/dbraw/zinc/05/61/79/346056179.db2.gz	HHDBKMIOBYAMSG-CHKWXVPMSA-N	0	0	170.187	0.763	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@]1(C)C[C@H]1F	307464085	346056183	/nfs/dbraw/zinc/05/61/83/346056183.db2.gz	HHDBKMIOBYAMSG-ATRFCDNQSA-N	0	0	170.187	0.763	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@]1(C)C[C@H]1F	307464088	346056273	/nfs/dbraw/zinc/05/62/73/346056273.db2.gz	HHDBKMIOBYAMSG-JKMUOGBPSA-N	0	0	170.187	0.763	10	30		ACEERN
CSCC(=O)NC1(C#N)CC1	307465498	346057253	/nfs/dbraw/zinc/05/72/53/346057253.db2.gz	DESYSDGIMPZKJH-UHFFFAOYSA-N	0	0	170.237	0.522	10	30		ACEERN
C#CCCNC(=O)Nc1cn[nH]c1	307466759	346057591	/nfs/dbraw/zinc/05/75/91/346057591.db2.gz	KNCNVKAKAQUXJJ-UHFFFAOYSA-N	0	0	178.195	0.555	10	30		ACEERN
CC1(C)OCC[C@@H]1NC(=O)CS	307467799	346058316	/nfs/dbraw/zinc/05/83/16/346058316.db2.gz	LOEFGQOZOADBPU-LURJTMIESA-N	0	0	189.280	0.600	10	30		ACEERN
CC1(C)OCC[C@H]1NC(=O)CS	307467800	346058389	/nfs/dbraw/zinc/05/83/89/346058389.db2.gz	LOEFGQOZOADBPU-ZCFIWIBFSA-N	0	0	189.280	0.600	10	30		ACEERN
Cc1noc(C(=O)N[C@H](C)C#N)n1	307468633	346058961	/nfs/dbraw/zinc/05/89/61/346058961.db2.gz	MLKPQKDOFJMAOG-SCSAIBSYSA-N	0	0	180.167	0.020	10	30		ACEERN
N#CCc1cncnc1F	307470529	346059716	/nfs/dbraw/zinc/05/97/16/346059716.db2.gz	VWIXVCKCUWGGIQ-UHFFFAOYSA-N	0	0	137.117	0.682	10	30		ACEERN
N#Cc1[nH]ccc(=O)c1N	307471996	346060394	/nfs/dbraw/zinc/06/03/94/346060394.db2.gz	YNVPZVPVXQWORO-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
CNC(=S)N/N=C/c1cc[nH]c1	307473313	346061783	/nfs/dbraw/zinc/06/17/83/346061783.db2.gz	RGOCQWMGMXOHNI-BJMVGYQFSA-N	0	0	182.252	0.443	10	30		ACEERN
CO[C@@]1(C)CCN(C(=O)CC#N)C1	307473837	346062094	/nfs/dbraw/zinc/06/20/94/346062094.db2.gz	VUNYMQSCYINXTK-VIFPVBQESA-N	0	0	182.223	0.537	10	30		ACEERN
C#CC(=O)NCc1cccc(Cl)n1	307473961	346062268	/nfs/dbraw/zinc/06/22/68/346062268.db2.gz	INTLUDGMOYWITC-UHFFFAOYSA-N	0	0	194.621	0.984	10	30		ACEERN
CO[C@]1(C)CCN(C(=O)CC#N)C1	307473836	346062288	/nfs/dbraw/zinc/06/22/88/346062288.db2.gz	VUNYMQSCYINXTK-SECBINFHSA-N	0	0	182.223	0.537	10	30		ACEERN
C[C@H](N/C(N)=N/O)C(C)(F)F	307474550	346062584	/nfs/dbraw/zinc/06/25/84/346062584.db2.gz	JNOAQJPUNMLEFM-VKHMYHEASA-N	0	0	167.159	0.324	10	30		ACEERN
C[C@@H](N/C(N)=N/O)C(C)(F)F	307474541	346062642	/nfs/dbraw/zinc/06/26/42/346062642.db2.gz	JNOAQJPUNMLEFM-GSVOUGTGSA-N	0	0	167.159	0.324	10	30		ACEERN
Cn1nnnc1N[C@H]1CC[C@H](C#N)C1	307475245	346063017	/nfs/dbraw/zinc/06/30/17/346063017.db2.gz	BCGHCYBRENUCSB-BQBZGAKWSA-N	0	0	192.226	0.314	10	30		ACEERN
Cn1nnnc1N[C@@H]1CC[C@@H](C#N)C1	307475247	346063253	/nfs/dbraw/zinc/06/32/53/346063253.db2.gz	BCGHCYBRENUCSB-RNFRBKRXSA-N	0	0	192.226	0.314	10	30		ACEERN
Cn1nnnc1N[C@H]1CC[C@@H](C#N)C1	307475249	346063291	/nfs/dbraw/zinc/06/32/91/346063291.db2.gz	BCGHCYBRENUCSB-RQJHMYQMSA-N	0	0	192.226	0.314	10	30		ACEERN
C=C(C)CCNc1nnnn1C	307476645	346063549	/nfs/dbraw/zinc/06/35/49/346063549.db2.gz	HDXZMKJCQCRUGM-UHFFFAOYSA-N	0	0	167.216	0.588	10	30		ACEERN
CC(C)=CC(=O)c1nncn1C	307476017	346063626	/nfs/dbraw/zinc/06/36/26/346063626.db2.gz	BXFURMHAQXWEBP-UHFFFAOYSA-N	0	0	165.196	0.964	10	30		ACEERN
N#Cc1cc(N)ccc1OC(N)=O	307476584	346063800	/nfs/dbraw/zinc/06/38/00/346063800.db2.gz	HBSGCQUVMPWZMI-UHFFFAOYSA-N	0	0	177.163	0.598	10	30		ACEERN
CC#CC[n+]1cccc([O-])c1	307477582	346064016	/nfs/dbraw/zinc/06/40/16/346064016.db2.gz	HVOGEPNXBLOTFL-UHFFFAOYSA-O	0	0	148.185	0.703	10	30		ACEERN
CCN1CC[C@](C#N)(NC(C)C)C1	307478838	346065146	/nfs/dbraw/zinc/06/51/46/346065146.db2.gz	NSLXYXKXCXMFOE-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
C#C[C@@H](C)NCc1cnsn1	307478896	346065253	/nfs/dbraw/zinc/06/52/53/346065253.db2.gz	WKBMCXSDUJOGOU-ZCFIWIBFSA-N	0	0	167.237	0.649	10	30		ACEERN
C#C[C@H](C)NCc1cnsn1	307478895	346065257	/nfs/dbraw/zinc/06/52/57/346065257.db2.gz	WKBMCXSDUJOGOU-LURJTMIESA-N	0	0	167.237	0.649	10	30		ACEERN
CCN1CC[C@@](C#N)(NC(C)C)C1	307478837	346065372	/nfs/dbraw/zinc/06/53/72/346065372.db2.gz	NSLXYXKXCXMFOE-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CCCOC1	307479440	346065787	/nfs/dbraw/zinc/06/57/87/346065787.db2.gz	WRCIFJYGPBWEJB-MRVPVSSYSA-N	0	0	182.223	0.098	10	30		ACEERN
CC1(C(=O)NCC#N)CC1	307481232	346066469	/nfs/dbraw/zinc/06/64/69/346066469.db2.gz	PIGKWZHLRXSUEC-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
C[NH2+]CC#Cc1cnc(C)n1C	307482563	346067028	/nfs/dbraw/zinc/06/70/28/346067028.db2.gz	RGOQLRAWVMPUJB-UHFFFAOYSA-N	0	0	163.224	0.299	10	30		ACEERN
C/C=C/C(=O)c1cn(C)nn1	307484194	346068318	/nfs/dbraw/zinc/06/83/18/346068318.db2.gz	IFHSTIRKPSXHPB-ONEGZZNKSA-N	0	0	151.169	0.574	10	30		ACEERN
C#CC(=O)NCC1(C)CCC1	307485536	346069011	/nfs/dbraw/zinc/06/90/11/346069011.db2.gz	BQAJHKGEPHXQHT-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
CO[C@H]1COCC/C1=C\C(C)=O	307486859	346069192	/nfs/dbraw/zinc/06/91/92/346069192.db2.gz	VIWIRTTWBDAPGT-QRJSTWQJSA-N	0	0	170.208	0.937	10	30		ACEERN
CO[C@@H]1COCC/C1=C\C(C)=O	307486862	346069237	/nfs/dbraw/zinc/06/92/37/346069237.db2.gz	VIWIRTTWBDAPGT-WHXYTISESA-N	0	0	170.208	0.937	10	30		ACEERN
CC1(C)SC[C@@H]1NCC#N	307486035	346069272	/nfs/dbraw/zinc/06/92/72/346069272.db2.gz	UWHWTPSZEMOWSU-LURJTMIESA-N	0	0	156.254	0.994	10	30		ACEERN
CC1(C)SC[C@H]1NCC#N	307486036	346069450	/nfs/dbraw/zinc/06/94/50/346069450.db2.gz	UWHWTPSZEMOWSU-ZCFIWIBFSA-N	0	0	156.254	0.994	10	30		ACEERN
C#CCONC1=CC(=O)CC1	307486806	346069453	/nfs/dbraw/zinc/06/94/53/346069453.db2.gz	BOTJAVNPPUHORY-UHFFFAOYSA-N	0	0	151.165	0.388	10	30		ACEERN
C[C@@H](NC(=O)C1(C)CC1)/C(N)=N/O	307488682	346070559	/nfs/dbraw/zinc/07/05/59/346070559.db2.gz	DMGTZYYVQWGQEZ-RXMQYKEDSA-N	0	0	185.227	0.038	10	30		ACEERN
N#C[C@H]1OCCC[C@H]1NCC(F)F	307489178	346070666	/nfs/dbraw/zinc/07/06/66/346070666.db2.gz	OPHAEEYOZNTBAN-RNFRBKRXSA-N	0	0	190.193	0.912	10	30		ACEERN
C#CCON=c1cc(N)cc[nH]1	307490398	346071140	/nfs/dbraw/zinc/07/11/40/346071140.db2.gz	FXMICUCXPVZUFN-UHFFFAOYSA-N	0	0	163.180	0.641	10	30		ACEERN
CC(C)n1cc([C@@H](O)CC#N)nn1	307490306	346071229	/nfs/dbraw/zinc/07/12/29/346071229.db2.gz	PDLPDDMXUDITPJ-QMMMGPOBSA-N	0	0	180.211	0.806	10	30		ACEERN
C=C(Cl)CNc1nc(C)nc(N)n1	307489977	346071276	/nfs/dbraw/zinc/07/12/76/346071276.db2.gz	FQGMMQPXKAPORX-UHFFFAOYSA-N	0	0	199.645	0.927	10	30		ACEERN
O=C(NO)c1cnc(Cl)cn1	307492098	346072296	/nfs/dbraw/zinc/07/22/96/346072296.db2.gz	PYYAECMJRPJIJM-UHFFFAOYSA-N	0	0	173.559	0.249	10	30		ACEERN
CCN(O)C(=O)C(F)(F)F	307493008	346072772	/nfs/dbraw/zinc/07/27/72/346072772.db2.gz	HWRPUVDUEUCLKZ-UHFFFAOYSA-N	0	0	157.091	0.786	10	30		ACEERN
C#C[C@H](O)c1ncccn1	307492922	346073055	/nfs/dbraw/zinc/07/30/55/346073055.db2.gz	ZNTSUOZPUQMHHM-LURJTMIESA-N	0	0	134.138	0.143	10	30		ACEERN
CC1(C)C[C@@H](NC(=O)CC#N)CO1	307494025	346073319	/nfs/dbraw/zinc/07/33/19/346073319.db2.gz	IPGYSWWQDNLWDP-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
Cn1ncc(CN2CCC[C@H]2C#N)n1	307493817	346073343	/nfs/dbraw/zinc/07/33/43/346073343.db2.gz	BJFZGKINBPZAKN-VIFPVBQESA-N	0	0	191.238	0.303	10	30		ACEERN
CC1(C)C[C@H](NC(=O)CC#N)CO1	307494027	346073624	/nfs/dbraw/zinc/07/36/24/346073624.db2.gz	IPGYSWWQDNLWDP-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
CCc1c[nH]nc1NC(=O)CC#N	307493902	346073711	/nfs/dbraw/zinc/07/37/11/346073711.db2.gz	HQIKIZKEWMBLHF-UHFFFAOYSA-N	0	0	178.195	0.824	10	30		ACEERN
Cn1ncc(CN2CCC[C@@H]2C#N)n1	307493812	346073761	/nfs/dbraw/zinc/07/37/61/346073761.db2.gz	BJFZGKINBPZAKN-SECBINFHSA-N	0	0	191.238	0.303	10	30		ACEERN
O=C(NO)c1scnc1Cl	307494446	346074297	/nfs/dbraw/zinc/07/42/97/346074297.db2.gz	RENSAOULEOHDLR-UHFFFAOYSA-N	0	0	178.600	0.916	10	30		ACEERN
C[C@@](O)(C=O)Cc1cnsn1	307495720	346074455	/nfs/dbraw/zinc/07/44/55/346074455.db2.gz	JHVFSGSVICEPNP-LURJTMIESA-N	0	0	172.209	0.031	10	30		ACEERN
CN(C[C@@H](N)C#N)C(C)(C)C	307495420	346074576	/nfs/dbraw/zinc/07/45/76/346074576.db2.gz	RJFCDXZWLHYMAN-ZETCQYMHSA-N	0	0	155.245	0.568	10	30		ACEERN
N#CCNC[C@H]1CCC=CO1	307495449	346074719	/nfs/dbraw/zinc/07/47/19/346074719.db2.gz	IJOZITRXUZWRHC-MRVPVSSYSA-N	0	0	152.197	0.792	10	30		ACEERN
C[C@](O)(C=O)Cc1cnsn1	307495724	346074648	/nfs/dbraw/zinc/07/46/48/346074648.db2.gz	JHVFSGSVICEPNP-ZCFIWIBFSA-N	0	0	172.209	0.031	10	30		ACEERN
N#CCNC[C@@H]1CCC=CO1	307495451	346074697	/nfs/dbraw/zinc/07/46/97/346074697.db2.gz	IJOZITRXUZWRHC-QMMMGPOBSA-N	0	0	152.197	0.792	10	30		ACEERN
CN(C[C@H](N)C#N)C(C)(C)C	307495419	346074742	/nfs/dbraw/zinc/07/47/42/346074742.db2.gz	RJFCDXZWLHYMAN-SSDOTTSWSA-N	0	0	155.245	0.568	10	30		ACEERN
C#CC(=O)N[C@@H](C)C1CCOCC1	307496074	346074890	/nfs/dbraw/zinc/07/48/90/346074890.db2.gz	FVDLMEBGNRNHNH-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)N[C@H](C)C1CCOCC1	307496064	346075000	/nfs/dbraw/zinc/07/50/00/346075000.db2.gz	FVDLMEBGNRNHNH-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@@H]1C#N	307496898	346075049	/nfs/dbraw/zinc/07/50/49/346075049.db2.gz	JPWHHMBOIMEDGR-HTQZYQBOSA-N	0	0	177.207	0.709	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@H]1C#N	307496902	346075152	/nfs/dbraw/zinc/07/51/52/346075152.db2.gz	JPWHHMBOIMEDGR-YUMQZZPRSA-N	0	0	177.207	0.709	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCC[C@H]1C#N	307496899	346075159	/nfs/dbraw/zinc/07/51/59/346075159.db2.gz	JPWHHMBOIMEDGR-JGVFFNPUSA-N	0	0	177.207	0.709	10	30		ACEERN
N#CCC(=O)N[C@H]1CCC[C@@H]1C#N	307496900	346075235	/nfs/dbraw/zinc/07/52/35/346075235.db2.gz	JPWHHMBOIMEDGR-SFYZADRCSA-N	0	0	177.207	0.709	10	30		ACEERN
O=C1C=C(NCCN2CC=CC2)CC1	307496996	346075394	/nfs/dbraw/zinc/07/53/94/346075394.db2.gz	COMYXMOQMDCVRN-UHFFFAOYSA-N	0	0	192.262	0.695	10	30		ACEERN
C#CCON=C(N)C(F)(F)F	307498612	346076020	/nfs/dbraw/zinc/07/60/20/346076020.db2.gz	SNIOQIUYTZQDLH-UHFFFAOYSA-N	0	0	166.102	0.471	10	30		ACEERN
O=CCC[C@@]1(O)CCCOC1	307498706	346076026	/nfs/dbraw/zinc/07/60/26/346076026.db2.gz	LIMIDMQESJOUPP-MRVPVSSYSA-N	0	0	158.197	0.507	10	30		ACEERN
O=CCC[C@]1(O)CCCOC1	307498709	346076066	/nfs/dbraw/zinc/07/60/66/346076066.db2.gz	LIMIDMQESJOUPP-QMMMGPOBSA-N	0	0	158.197	0.507	10	30		ACEERN
C/C=C/CNC(=O)[C@H](C)C#N	307499492	346076419	/nfs/dbraw/zinc/07/64/19/346076419.db2.gz	SZCPDOSKTMBNIU-KGGZQZJCSA-N	0	0	152.197	0.838	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@H]1C	307499240	346076436	/nfs/dbraw/zinc/07/64/36/346076436.db2.gz	LCMVSNUVQAHZPZ-RITPCOANSA-N	0	0	123.155	0.144	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]1C	307499235	346076467	/nfs/dbraw/zinc/07/64/67/346076467.db2.gz	LCMVSNUVQAHZPZ-NTSWFWBYSA-N	0	0	123.155	0.144	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]1C	307499238	346076498	/nfs/dbraw/zinc/07/64/98/346076498.db2.gz	LCMVSNUVQAHZPZ-PHDIDXHHSA-N	0	0	123.155	0.144	10	30		ACEERN
CCCNC(=NN)c1n[nH]cc1C	307499737	346076507	/nfs/dbraw/zinc/07/65/07/346076507.db2.gz	LORSWTRQBPZQPO-UHFFFAOYSA-N	0	0	181.243	0.338	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]1C	307499242	346076519	/nfs/dbraw/zinc/07/65/19/346076519.db2.gz	LCMVSNUVQAHZPZ-WDSKDSINSA-N	0	0	123.155	0.144	10	30		ACEERN
C/C=C/CNC(=O)[C@@H](C)C#N	307499493	346076557	/nfs/dbraw/zinc/07/65/57/346076557.db2.gz	SZCPDOSKTMBNIU-SDLBARTOSA-N	0	0	152.197	0.838	10	30		ACEERN
CC[C@](C)(C#N)N1CCNC1=O	307499754	346076787	/nfs/dbraw/zinc/07/67/87/346076787.db2.gz	LSSAMNGFBOBWHS-MRVPVSSYSA-N	0	0	167.212	0.704	10	30		ACEERN
CC[C@@](C)(C#N)N1CCNC1=O	307499755	346076926	/nfs/dbraw/zinc/07/69/26/346076926.db2.gz	LSSAMNGFBOBWHS-QMMMGPOBSA-N	0	0	167.212	0.704	10	30		ACEERN
N#C[C@@H]1OCC[C@@H]1[NH2+]CC1CC1	307500047	346077010	/nfs/dbraw/zinc/07/70/10/346077010.db2.gz	MFSVGFWIVKEPCB-IUCAKERBSA-N	0	0	166.224	0.667	10	30		ACEERN
C#CCNCc1cnns1	307501054	346077469	/nfs/dbraw/zinc/07/74/69/346077469.db2.gz	TYRJHNSJFKODCC-UHFFFAOYSA-N	0	0	153.210	0.261	10	30		ACEERN
C#CCOC(=O)N1CCCO1	307501207	346077497	/nfs/dbraw/zinc/07/74/97/346077497.db2.gz	IDXQZAHZGZRJNH-UHFFFAOYSA-N	0	0	155.153	0.394	10	30		ACEERN
CCN(O)C(=O)c1cn[nH]c1	307501487	346077531	/nfs/dbraw/zinc/07/75/31/346077531.db2.gz	NHKUAUOQKDHVOZ-UHFFFAOYSA-N	0	0	155.157	0.261	10	30		ACEERN
N#Cc1ncc(N)cc1[N+](=O)[O-]	307502434	346077732	/nfs/dbraw/zinc/07/77/32/346077732.db2.gz	JDCZZROZBIAQQJ-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
O=C(NO)c1cc([N+](=O)[O-])c[nH]1	307503768	346078437	/nfs/dbraw/zinc/07/84/37/346078437.db2.gz	JUHTXTRKJBRIEO-UHFFFAOYSA-N	0	0	171.112	0.042	10	30		ACEERN
C=CCNC(=O)C#CBr	307504024	346078797	/nfs/dbraw/zinc/07/87/97/346078797.db2.gz	XRKMEHBHOCJYGN-UHFFFAOYSA-N	0	0	188.024	0.644	10	30		ACEERN
C[C@@H]1[C@](Cl)(C#N)CCS1(=O)=O	307506356	346079752	/nfs/dbraw/zinc/07/97/52/346079752.db2.gz	QSMXFXVOWLDAPX-PHDIDXHHSA-N	0	0	193.655	0.695	10	30		ACEERN
C[C@H]1[C@@](Cl)(C#N)CCS1(=O)=O	307506359	346079775	/nfs/dbraw/zinc/07/97/75/346079775.db2.gz	QSMXFXVOWLDAPX-WDSKDSINSA-N	0	0	193.655	0.695	10	30		ACEERN
CC[C@@H](C#N)[C@]1(O)CC[N@H+](CC)C1	307506464	346079846	/nfs/dbraw/zinc/07/98/46/346079846.db2.gz	YGADGANWBFXGLS-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@@H](C#N)[C@@]1(O)CC[N@H+](CC)C1	307506465	346079866	/nfs/dbraw/zinc/07/98/66/346079866.db2.gz	YGADGANWBFXGLS-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H]1[C@](Cl)(C#N)CCS1(=O)=O	307506354	346079918	/nfs/dbraw/zinc/07/99/18/346079918.db2.gz	QSMXFXVOWLDAPX-NTSWFWBYSA-N	0	0	193.655	0.695	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1cnnn1C	307506499	346079944	/nfs/dbraw/zinc/07/99/44/346079944.db2.gz	YJMZHXUPQMFVEN-QMMMGPOBSA-N	0	0	178.195	0.185	10	30		ACEERN
CC[C@H](C#N)[C@]1(O)CC[N@H+](CC)C1	307506466	346079980	/nfs/dbraw/zinc/07/99/80/346079980.db2.gz	YGADGANWBFXGLS-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@H](C#N)[C@@]1(O)CC[N@H+](CC)C1	307506463	346080005	/nfs/dbraw/zinc/08/00/05/346080005.db2.gz	YGADGANWBFXGLS-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1cnnn1C	307506498	346080101	/nfs/dbraw/zinc/08/01/01/346080101.db2.gz	YJMZHXUPQMFVEN-MRVPVSSYSA-N	0	0	178.195	0.185	10	30		ACEERN
C[C@@H]1[C@@](Cl)(C#N)CCS1(=O)=O	307506357	346080114	/nfs/dbraw/zinc/08/01/14/346080114.db2.gz	QSMXFXVOWLDAPX-RITPCOANSA-N	0	0	193.655	0.695	10	30		ACEERN
CN(C#N)C(=O)C(C)(C)C#N	307533951	346096469	/nfs/dbraw/zinc/09/64/69/346096469.db2.gz	HLPLZSFHFBJRLW-UHFFFAOYSA-N	0	0	151.169	0.476	10	30		ACEERN
N#C[C@]1(CCF)CCCN1	307507164	346080966	/nfs/dbraw/zinc/08/09/66/346080966.db2.gz	ZARQXJGEDPIUOW-SSDOTTSWSA-N	0	0	142.177	0.992	10	30		ACEERN
N#C[C@@]1(CCF)CCCN1	307507165	346081046	/nfs/dbraw/zinc/08/10/46/346081046.db2.gz	ZARQXJGEDPIUOW-ZETCQYMHSA-N	0	0	142.177	0.992	10	30		ACEERN
CNc1ncc(C#N)cc1C#N	307510090	346082071	/nfs/dbraw/zinc/08/20/71/346082071.db2.gz	KFQMTWAELGSXKH-UHFFFAOYSA-N	0	0	158.164	0.867	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)C[C@H]1F	307510356	346082241	/nfs/dbraw/zinc/08/22/41/346082241.db2.gz	CPFVGLWRJOSFOF-DSYKOEDSSA-N	0	0	142.177	0.200	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)C[C@H]1F	307510362	346082303	/nfs/dbraw/zinc/08/23/03/346082303.db2.gz	CPFVGLWRJOSFOF-VQVTYTSYSA-N	0	0	142.177	0.200	10	30		ACEERN
C#CCON[C@H](C)CC#N	307536723	346098712	/nfs/dbraw/zinc/09/87/12/346098712.db2.gz	QCIOZXNNJBRMBT-SSDOTTSWSA-N	0	0	138.170	0.443	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)C[C@@H]1F	307510353	346082633	/nfs/dbraw/zinc/08/26/33/346082633.db2.gz	CPFVGLWRJOSFOF-ACZMJKKPSA-N	0	0	142.177	0.200	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)C[C@@H]1F	307510359	346082640	/nfs/dbraw/zinc/08/26/40/346082640.db2.gz	CPFVGLWRJOSFOF-LYFYHCNISA-N	0	0	142.177	0.200	10	30		ACEERN
N#Cc1cnn(CCS)c1	307511485	346082897	/nfs/dbraw/zinc/08/28/97/346082897.db2.gz	CCDRGDSXUJZQEW-UHFFFAOYSA-N	0	0	153.210	0.685	10	30		ACEERN
C[C@H](C#N)C(=O)NC(C)(C)[C@@H](C)O	307511343	346082967	/nfs/dbraw/zinc/08/29/67/346082967.db2.gz	LKGRAXLMVMFYFA-RNFRBKRXSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@@H](S)C(=O)N1C[C@H]2C[C@H]2C1	307510946	346083021	/nfs/dbraw/zinc/08/30/21/346083021.db2.gz	BXAVZGPEVWVYSK-QYNIQEEDSA-N	0	0	171.265	0.783	10	30		ACEERN
C(=N/n1cncn1)\c1ccc[nH]1	307511289	346083084	/nfs/dbraw/zinc/08/30/84/346083084.db2.gz	LEGRKLVNVAUTMO-ONNFQVAWSA-N	0	0	161.168	0.488	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)[C@H](C)C#N	307511344	346083109	/nfs/dbraw/zinc/08/31/09/346083109.db2.gz	LKGRAXLMVMFYFA-RQJHMYQMSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@@H](C#N)C(=O)NC(C)(C)[C@@H](C)O	307511342	346083112	/nfs/dbraw/zinc/08/31/12/346083112.db2.gz	LKGRAXLMVMFYFA-NKWVEPMBSA-N	0	0	184.239	0.422	10	30		ACEERN
C=C(C)[C@H](O)c1nc[nH]n1	307544884	346103433	/nfs/dbraw/zinc/10/34/33/346103433.db2.gz	ITZOFTFPZCJPNJ-YFKPBYRVSA-N	0	0	139.158	0.414	10	30		ACEERN
C(=NNC1CC1)c1cc[nH]n1	307512629	346084093	/nfs/dbraw/zinc/08/40/93/346084093.db2.gz	MUOCRGKBYLAGLU-WEVVVXLNSA-N	0	0	150.185	0.496	10	30		ACEERN
C#CC(=O)NCc1ncc(C)o1	307514043	346084606	/nfs/dbraw/zinc/08/46/06/346084606.db2.gz	OGJIOWKWJVZEQX-UHFFFAOYSA-N	0	0	164.164	0.232	10	30		ACEERN
COC[C@]1(C#N)CCCC1=O	307515332	346085526	/nfs/dbraw/zinc/08/55/26/346085526.db2.gz	GSVDKYBSGPOUCU-MRVPVSSYSA-N	0	0	153.181	0.896	10	30		ACEERN
COC[C@@]1(C#N)CCCC1=O	307515339	346085575	/nfs/dbraw/zinc/08/55/75/346085575.db2.gz	GSVDKYBSGPOUCU-QMMMGPOBSA-N	0	0	153.181	0.896	10	30		ACEERN
Cc1nc2c([nH]1)CN(CC#N)CC2	307515570	346085818	/nfs/dbraw/zinc/08/58/18/346085818.db2.gz	PERYMQUUBWDYDS-UHFFFAOYSA-N	0	0	176.223	0.600	10	30		ACEERN
C#CCCCNc1ncnc(N)n1	307516615	346086307	/nfs/dbraw/zinc/08/63/07/346086307.db2.gz	HBXQITJYPWBEFZ-UHFFFAOYSA-N	0	0	177.211	0.279	10	30		ACEERN
Cc1nnc(C(C#N)C#N)nc1C	307516703	346086311	/nfs/dbraw/zinc/08/63/11/346086311.db2.gz	WBCJHOKBRSBOAN-UHFFFAOYSA-N	0	0	173.179	0.619	10	30		ACEERN
C#C[C@@H](C)Oc1cc(C#N)ncn1	307517390	346086599	/nfs/dbraw/zinc/08/65/99/346086599.db2.gz	IZFPXLMMPRWVHU-SSDOTTSWSA-N	0	0	173.175	0.749	10	30		ACEERN
N#CCNc1ncnc2[nH]ccc12	307518039	346087332	/nfs/dbraw/zinc/08/73/32/346087332.db2.gz	KLEUOZPSKGSVLA-UHFFFAOYSA-N	0	0	173.179	0.893	10	30		ACEERN
O=C(Cc1cccc(O)c1F)NO	307519069	346087824	/nfs/dbraw/zinc/08/78/24/346087824.db2.gz	MCOHQJQTBCLORB-UHFFFAOYSA-N	0	0	185.154	0.579	10	30		ACEERN
C=C(C)CCN1C[C@H](O)CO1	307518682	346087842	/nfs/dbraw/zinc/08/78/42/346087842.db2.gz	LLSJBVCHSDQVTP-QMMMGPOBSA-N	0	0	157.213	0.561	10	30		ACEERN
C=C(C)CCN1C[C@@H](O)CO1	307518680	346088040	/nfs/dbraw/zinc/08/80/40/346088040.db2.gz	LLSJBVCHSDQVTP-MRVPVSSYSA-N	0	0	157.213	0.561	10	30		ACEERN
N#C[C@@H]1CN(CC2(F)CC2)CCO1	307519547	346088313	/nfs/dbraw/zinc/08/83/13/346088313.db2.gz	NHRHWDFYWRTQQJ-MRVPVSSYSA-N	0	0	184.214	0.713	10	30		ACEERN
O=C(C1=COCC1)c1nc[nH]n1	307519224	346088362	/nfs/dbraw/zinc/08/83/62/346088362.db2.gz	VZVMASGBVPHUIR-UHFFFAOYSA-N	0	0	165.152	0.292	10	30		ACEERN
CCOC(=O)C#Cc1cccc(=O)[nH]1	307520479	346088984	/nfs/dbraw/zinc/08/89/84/346088984.db2.gz	QQTJZNHIDHRCHZ-UHFFFAOYSA-N	0	0	191.186	0.702	10	30		ACEERN
O=C(CS)NCCF	307521484	346089612	/nfs/dbraw/zinc/08/96/12/346089612.db2.gz	VNYMCFVCZVPCIG-UHFFFAOYSA-N	0	0	137.179	0.002	10	30		ACEERN
CN([C@@H]1CCNC1=O)C(C)(C)C#N	307523375	346090373	/nfs/dbraw/zinc/09/03/73/346090373.db2.gz	CIWWRMQOXMIPTQ-SSDOTTSWSA-N	0	0	181.239	0.109	10	30		ACEERN
CN([C@H]1CCNC1=O)C(C)(C)C#N	307523377	346090382	/nfs/dbraw/zinc/09/03/82/346090382.db2.gz	CIWWRMQOXMIPTQ-ZETCQYMHSA-N	0	0	181.239	0.109	10	30		ACEERN
Cn1ncnc1C1=CC(=O)CC1	307522984	346090418	/nfs/dbraw/zinc/09/04/18/346090418.db2.gz	QCFFJQJMXRYNPB-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
O=C(C1=COCC1)c1ccnnc1	307523708	346091020	/nfs/dbraw/zinc/09/10/20/346091020.db2.gz	ZAVJSCYRJZHFBV-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
CC#CCn1ccnn1	307525499	346091465	/nfs/dbraw/zinc/09/14/65/346091465.db2.gz	GOMAXTKDGYWMQY-UHFFFAOYSA-N	0	0	121.143	0.301	10	30		ACEERN
COS(=O)(=O)c1c(C)n[nH]c1C	307524535	346091624	/nfs/dbraw/zinc/09/16/24/346091624.db2.gz	CYRIFCPBYSNADC-UHFFFAOYSA-N	0	0	190.224	0.362	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CF	307526003	346092115	/nfs/dbraw/zinc/09/21/15/346092115.db2.gz	RJCXVKKZWIFZEL-LURJTMIESA-N	0	0	143.161	0.484	10	30		ACEERN
C#CCCNC(=S)NCC#C	307525778	346092131	/nfs/dbraw/zinc/09/21/31/346092131.db2.gz	DSJZBUGVUORZEV-UHFFFAOYSA-N	0	0	166.249	0.107	10	30		ACEERN
CC#CC(=O)N[C@H](C)CF	307526009	346092135	/nfs/dbraw/zinc/09/21/35/346092135.db2.gz	RJCXVKKZWIFZEL-ZCFIWIBFSA-N	0	0	143.161	0.484	10	30		ACEERN
N#Cc1cc([N+](=O)[O-])ncc1N	307526455	346092256	/nfs/dbraw/zinc/09/22/56/346092256.db2.gz	JBKKCTDNMMLWNO-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1COCC1(C)C	307526772	346092530	/nfs/dbraw/zinc/09/25/30/346092530.db2.gz	IUFLCMOHZCKYKX-JGVFFNPUSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](C#N)N[C@H]1COCC1(C)C	307526773	346092553	/nfs/dbraw/zinc/09/25/53/346092553.db2.gz	IUFLCMOHZCKYKX-SFYZADRCSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@H](C#N)N[C@@H]1COCC1(C)C	307526771	346092733	/nfs/dbraw/zinc/09/27/33/346092733.db2.gz	IUFLCMOHZCKYKX-HTQZYQBOSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H](C#N)N[C@H]1COCC1(C)C	307526775	346092691	/nfs/dbraw/zinc/09/26/91/346092691.db2.gz	IUFLCMOHZCKYKX-YUMQZZPRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC[C@@H](C#N)N1CCCNC1=O	307527991	346093241	/nfs/dbraw/zinc/09/32/41/346093241.db2.gz	SKWAVSRBXZZNRE-ZETCQYMHSA-N	0	0	167.212	0.704	10	30		ACEERN
CCOC(=O)c1ncc(N)cc1C#N	307529077	346093924	/nfs/dbraw/zinc/09/39/24/346093924.db2.gz	LEQOLTQOCYCSCJ-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#CCNCc1snnc1C	307529741	346094458	/nfs/dbraw/zinc/09/44/58/346094458.db2.gz	OVGLAJONNFRTKN-UHFFFAOYSA-N	0	0	167.237	0.569	10	30		ACEERN
CCNC(=NN)c1ccc(C)nn1	307531451	346094673	/nfs/dbraw/zinc/09/46/73/346094673.db2.gz	VDAHVLMDWHQPPL-UHFFFAOYSA-N	0	0	179.227	0.015	10	30		ACEERN
N#CCCCN1CCOCCC1=O	307530732	346094930	/nfs/dbraw/zinc/09/49/30/346094930.db2.gz	WBKFMXVMHHFYAZ-UHFFFAOYSA-N	0	0	182.223	0.539	10	30		ACEERN
C#C[C@H](CCC)NC(=S)NC	307532924	346095756	/nfs/dbraw/zinc/09/57/56/346095756.db2.gz	AONMAABZEHIMEW-SSDOTTSWSA-N	0	0	170.281	0.882	10	30		ACEERN
CC#CCNc1ccc(C#N)nn1	307533347	346095804	/nfs/dbraw/zinc/09/58/04/346095804.db2.gz	AXWGZLCJAWNRBR-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C#CCON=C(N)C(C)(C)C	307532617	346095822	/nfs/dbraw/zinc/09/58/22/346095822.db2.gz	ZOPRASZJYOBXTL-UHFFFAOYSA-N	0	0	154.213	0.955	10	30		ACEERN
C#C[C@@H](CCC)NC(=S)NC	307532928	346095923	/nfs/dbraw/zinc/09/59/23/346095923.db2.gz	AONMAABZEHIMEW-ZETCQYMHSA-N	0	0	170.281	0.882	10	30		ACEERN
O=C(C1=COCC1)c1ncccn1	307532957	346096032	/nfs/dbraw/zinc/09/60/32/346096032.db2.gz	HHRNZZCSRUYLGK-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
C#C[C@@H](NC(=S)NC)[C@@H]1CCCO1	307534760	346096986	/nfs/dbraw/zinc/09/69/86/346096986.db2.gz	HSBXBCACDBQDRY-SFYZADRCSA-N	0	0	198.291	0.261	10	30		ACEERN
C#C[C@@H](NC(=S)NC)[C@H]1CCCO1	307534753	346097008	/nfs/dbraw/zinc/09/70/08/346097008.db2.gz	HSBXBCACDBQDRY-HTQZYQBOSA-N	0	0	198.291	0.261	10	30		ACEERN
C#C[C@H](NC(=S)NC)[C@@H]1CCCO1	307534764	346097016	/nfs/dbraw/zinc/09/70/16/346097016.db2.gz	HSBXBCACDBQDRY-YUMQZZPRSA-N	0	0	198.291	0.261	10	30		ACEERN
C#C[C@H](NC(=S)NC)[C@H]1CCCO1	307534756	346097129	/nfs/dbraw/zinc/09/71/29/346097129.db2.gz	HSBXBCACDBQDRY-JGVFFNPUSA-N	0	0	198.291	0.261	10	30		ACEERN
C[C@H](NCC#N)c1cc[nH]n1	307535119	346097456	/nfs/dbraw/zinc/09/74/56/346097456.db2.gz	HYBRRFOJCHVLIC-LURJTMIESA-N	0	0	150.185	0.584	10	30		ACEERN
C#CCn1ccnc(C)c1=O	307535618	346097508	/nfs/dbraw/zinc/09/75/08/346097508.db2.gz	NKDZAWXNLJKRRA-UHFFFAOYSA-N	0	0	148.165	0.185	10	30		ACEERN
C[C@@H](NCC#N)c1cc[nH]n1	307535120	346097723	/nfs/dbraw/zinc/09/77/23/346097723.db2.gz	HYBRRFOJCHVLIC-ZCFIWIBFSA-N	0	0	150.185	0.584	10	30		ACEERN
C[C@@H]1C[C@H]1[C@](C)(O)CC=O	307537049	346098660	/nfs/dbraw/zinc/09/86/60/346098660.db2.gz	LZKYSQQLDCEENM-BWZBUEFSSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@](C)(O)CC=O	307537051	346098724	/nfs/dbraw/zinc/09/87/24/346098724.db2.gz	LZKYSQQLDCEENM-CSMHCCOUSA-N	0	0	142.198	0.982	10	30		ACEERN
N#Cc1cc(O)cnc1F	307536846	346098737	/nfs/dbraw/zinc/09/87/37/346098737.db2.gz	UFSBSCJCSQDHES-UHFFFAOYSA-N	0	0	138.101	0.798	10	30		ACEERN
C#CCON[C@@H](C)CC#N	307536725	346098826	/nfs/dbraw/zinc/09/88/26/346098826.db2.gz	QCIOZXNNJBRMBT-ZETCQYMHSA-N	0	0	138.170	0.443	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@](C)(O)CC=O	307537053	346098843	/nfs/dbraw/zinc/09/88/43/346098843.db2.gz	LZKYSQQLDCEENM-GJMOJQLCSA-N	0	0	142.198	0.982	10	30		ACEERN
C[C@@H]1C[C@H]1[C@@](C)(O)CC=O	307537054	346098857	/nfs/dbraw/zinc/09/88/57/346098857.db2.gz	LZKYSQQLDCEENM-PRJMDXOYSA-N	0	0	142.198	0.982	10	30		ACEERN
CCCn1ncnc1C#CC(C)(C)O	307537428	346099020	/nfs/dbraw/zinc/09/90/20/346099020.db2.gz	QTBUZLKUZZFTGG-UHFFFAOYSA-N	0	0	193.250	0.811	10	30		ACEERN
C#CCOC(=O)c1cnoc1C	307537403	346099210	/nfs/dbraw/zinc/09/92/10/346099210.db2.gz	QRTWNOXUVMCIJU-UHFFFAOYSA-N	0	0	165.148	0.773	10	30		ACEERN
C#CCNC(=O)[C@H]1CCCO[C@@H]1C	307538483	346099484	/nfs/dbraw/zinc/09/94/84/346099484.db2.gz	PIKBXMVGVQJUEJ-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)[C@@H]1CCCO[C@H]1C	307538484	346099530	/nfs/dbraw/zinc/09/95/30/346099530.db2.gz	PIKBXMVGVQJUEJ-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C(C)[C@H](NN)c1cn[nH]c1	307538888	346099650	/nfs/dbraw/zinc/09/96/50/346099650.db2.gz	WYBPZTCSTCTWOX-ZETCQYMHSA-N	0	0	152.201	0.490	10	30		ACEERN
C=C(C)[C@@H](NN)c1cn[nH]c1	307538885	346099810	/nfs/dbraw/zinc/09/98/10/346099810.db2.gz	WYBPZTCSTCTWOX-SSDOTTSWSA-N	0	0	152.201	0.490	10	30		ACEERN
CC[C@H](S)C(=O)NC1CC1	307539873	346100200	/nfs/dbraw/zinc/10/02/00/346100200.db2.gz	QQZUPGXAUWNCEH-LURJTMIESA-N	0	0	159.254	0.973	10	30		ACEERN
CC[C@@H](S)C(=O)NC1CC1	307539874	346100239	/nfs/dbraw/zinc/10/02/39/346100239.db2.gz	QQZUPGXAUWNCEH-ZCFIWIBFSA-N	0	0	159.254	0.973	10	30		ACEERN
CC(=O)[C@](C)(C#N)Cc1cnn(C)n1	307540106	346100556	/nfs/dbraw/zinc/10/05/56/346100556.db2.gz	VJEUSMRBHPSGIW-VIFPVBQESA-N	0	0	192.222	0.476	10	30		ACEERN
CC(=O)[C@@H](C#N)C1=NC(=O)CS1	307540819	346100702	/nfs/dbraw/zinc/10/07/02/346100702.db2.gz	AKOHXNOFRAGBLE-RXMQYKEDSA-N	0	0	182.204	0.387	10	30		ACEERN
CC(=O)[C@H](C#N)C1=NC(=O)CS1	307540822	346100794	/nfs/dbraw/zinc/10/07/94/346100794.db2.gz	AKOHXNOFRAGBLE-YFKPBYRVSA-N	0	0	182.204	0.387	10	30		ACEERN
C#CCN1CC(OCC)C1	307541737	346101249	/nfs/dbraw/zinc/10/12/49/346101249.db2.gz	YDHFQOONOKOXCX-UHFFFAOYSA-N	0	0	139.198	0.340	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H](OC)C1	307541479	346101517	/nfs/dbraw/zinc/10/15/17/346101517.db2.gz	SCLQKKAKJZIIRG-OCAPTIKFSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCNC(=S)NOCC	307542160	346101982	/nfs/dbraw/zinc/10/19/82/346101982.db2.gz	YZGUYCCNLHSWIF-UHFFFAOYSA-N	0	0	158.226	0.035	10	30		ACEERN
C#Cc1c[nH]c(=O)cn1	307542527	346102332	/nfs/dbraw/zinc/10/23/32/346102332.db2.gz	QHPDSIXDLFFHCN-UHFFFAOYSA-N	0	0	120.111	0.164	10	30		ACEERN
CCC(=O)N1CCC(=NN)CC1	307542754	346102535	/nfs/dbraw/zinc/10/25/35/346102535.db2.gz	UFGRDZPYIDIOQB-UHFFFAOYSA-N	0	0	169.228	0.334	10	30		ACEERN
C=C(C)CCn1cnc(N)n1	307544002	346102972	/nfs/dbraw/zinc/10/29/72/346102972.db2.gz	VNYOGLZPYMZMRT-UHFFFAOYSA-N	0	0	152.201	0.827	10	30		ACEERN
C#CCON1CCC(=O)C[C@@H]1C	307544869	346103341	/nfs/dbraw/zinc/10/33/41/346103341.db2.gz	IRROSSHHJPFGKW-QMMMGPOBSA-N	0	0	167.208	0.605	10	30		ACEERN
C=C(C)[C@@H](O)c1nc[nH]n1	307544883	346103372	/nfs/dbraw/zinc/10/33/72/346103372.db2.gz	ITZOFTFPZCJPNJ-RXMQYKEDSA-N	0	0	139.158	0.414	10	30		ACEERN
Cc1cc(C(=O)OCC#N)ncn1	307544351	346103426	/nfs/dbraw/zinc/10/34/26/346103426.db2.gz	GZQZNYLQVKXKIC-UHFFFAOYSA-N	0	0	177.163	0.465	10	30		ACEERN
C#CCNCc1nnc(C)s1	307544372	346103488	/nfs/dbraw/zinc/10/34/88/346103488.db2.gz	HDARWCTVJCDXDJ-UHFFFAOYSA-N	0	0	167.237	0.569	10	30		ACEERN
C#CCON=c1cnc(N)c[nH]1	307544880	346103547	/nfs/dbraw/zinc/10/35/47/346103547.db2.gz	ITNWYDWLAXQYNC-UHFFFAOYSA-N	0	0	164.168	0.036	10	30		ACEERN
C#CCON1CCC(=O)C[C@H]1C	307544868	346103620	/nfs/dbraw/zinc/10/36/20/346103620.db2.gz	IRROSSHHJPFGKW-MRVPVSSYSA-N	0	0	167.208	0.605	10	30		ACEERN
N#Cc1cnccc1N1CC(CO)C1	307545305	346103901	/nfs/dbraw/zinc/10/39/01/346103901.db2.gz	JLUQNEDFYYKVBG-UHFFFAOYSA-N	0	0	189.218	0.382	10	30		ACEERN
C#CC(=O)N[C@H](C)c1ncc(C)o1	307546400	346104333	/nfs/dbraw/zinc/10/43/33/346104333.db2.gz	ZOIRFXOSTUZPNH-SSDOTTSWSA-N	0	0	178.191	0.793	10	30		ACEERN
CC(C)N1CC(C=O)=CN1	307546850	346104448	/nfs/dbraw/zinc/10/44/48/346104448.db2.gz	SCXYGNKJDHZYHP-SSDOTTSWSA-N	0	0	140.186	0.511	10	30		ACEERN
C[C@@H](C#N)CNc1cncc(N)n1	307546096	346104504	/nfs/dbraw/zinc/10/45/04/346104504.db2.gz	ZFWCQLZYZNWYFR-LURJTMIESA-N	0	0	177.211	0.630	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ncc(C)o1	307546401	346104553	/nfs/dbraw/zinc/10/45/53/346104553.db2.gz	ZOIRFXOSTUZPNH-ZETCQYMHSA-N	0	0	178.191	0.793	10	30		ACEERN
C/C=C/C(=O)c1nnc(C)n1C	307546739	346104629	/nfs/dbraw/zinc/10/46/29/346104629.db2.gz	ABZMENSYYVCMMI-SNAWJCMRSA-N	0	0	165.196	0.882	10	30		ACEERN
C[C@H](C#N)CNc1cncc(N)n1	307546097	346104663	/nfs/dbraw/zinc/10/46/63/346104663.db2.gz	ZFWCQLZYZNWYFR-ZCFIWIBFSA-N	0	0	177.211	0.630	10	30		ACEERN
C#CCNC(=S)N[C@@H](C)C#C	307547214	346104968	/nfs/dbraw/zinc/10/49/68/346104968.db2.gz	AVQPFMOVILWZSY-ZETCQYMHSA-N	0	0	166.249	0.105	10	30		ACEERN
N#CCC(=O)N1CCC[C@]12CCOC2	307547615	346105056	/nfs/dbraw/zinc/10/50/56/346105056.db2.gz	TVNBQIDYIDPSBT-SNVBAGLBSA-N	0	0	194.234	0.682	10	30		ACEERN
N#CCC(=O)N1CCC[C@@]12CCOC2	307547614	346105074	/nfs/dbraw/zinc/10/50/74/346105074.db2.gz	TVNBQIDYIDPSBT-JTQLQIEISA-N	0	0	194.234	0.682	10	30		ACEERN
O=CCN1CC[C@](O)(C(F)(F)F)C1	307547041	346105139	/nfs/dbraw/zinc/10/51/39/346105139.db2.gz	KYVWVTAYSBRQPB-ZCFIWIBFSA-N	0	0	197.156	0.184	10	30		ACEERN
O=CCN1CC[C@@](O)(C(F)(F)F)C1	307547040	346105264	/nfs/dbraw/zinc/10/52/64/346105264.db2.gz	KYVWVTAYSBRQPB-LURJTMIESA-N	0	0	197.156	0.184	10	30		ACEERN
CC(C)N1CC(C=O)=CN1	307546851	346105310	/nfs/dbraw/zinc/10/53/10/346105310.db2.gz	SCXYGNKJDHZYHP-ZETCQYMHSA-N	0	0	140.186	0.511	10	30		ACEERN
C#CCNC(=S)N[C@H](C)C#C	307547213	346105316	/nfs/dbraw/zinc/10/53/16/346105316.db2.gz	AVQPFMOVILWZSY-SSDOTTSWSA-N	0	0	166.249	0.105	10	30		ACEERN
N#CC1(NC2CC2)COCCOC1	307548261	346105660	/nfs/dbraw/zinc/10/56/60/346105660.db2.gz	MBIJMWIQINUSGA-UHFFFAOYSA-N	0	0	182.223	0.048	10	30		ACEERN
CN[C@@H](C#N)c1cncnc1	307547815	346105669	/nfs/dbraw/zinc/10/56/69/346105669.db2.gz	NQPVADUBJGBRMB-ZETCQYMHSA-N	0	0	148.169	0.261	10	30		ACEERN
CN[C@H](C#N)c1cncnc1	307547814	346105706	/nfs/dbraw/zinc/10/57/06/346105706.db2.gz	NQPVADUBJGBRMB-SSDOTTSWSA-N	0	0	148.169	0.261	10	30		ACEERN
C=CC(=O)CN1CCOCC1	307548230	346105829	/nfs/dbraw/zinc/10/58/29/346105829.db2.gz	USZVXWKLDBQJTJ-UHFFFAOYSA-N	0	0	155.197	0.074	10	30		ACEERN
CC1(C)SC[C@H]1NC(=O)CS	307549268	346106158	/nfs/dbraw/zinc/10/61/58/346106158.db2.gz	PJFUMAWQCSDKAD-RXMQYKEDSA-N	0	0	191.321	0.926	10	30		ACEERN
CC1(C)SC[C@@H]1NC(=O)CS	307549270	346106216	/nfs/dbraw/zinc/10/62/16/346106216.db2.gz	PJFUMAWQCSDKAD-YFKPBYRVSA-N	0	0	191.321	0.926	10	30		ACEERN
C#CC(=O)N[C@@]1(C#N)CCC[C@H]1C	307549116	346106282	/nfs/dbraw/zinc/10/62/82/346106282.db2.gz	NDCOKXBPYBLWCD-PSASIEDQSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@@]1(C#N)CCC[C@@H]1C	307549118	346106341	/nfs/dbraw/zinc/10/63/41/346106341.db2.gz	NDCOKXBPYBLWCD-WCBMZHEXSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CC(=O)N[C@]1(C#N)CCC[C@H]1C	307549117	346106370	/nfs/dbraw/zinc/10/63/70/346106370.db2.gz	NDCOKXBPYBLWCD-SCZZXKLOSA-N	0	0	176.219	0.818	10	30		ACEERN
N#Cc1ccc(F)c(C(N)=O)c1F	307549279	346106384	/nfs/dbraw/zinc/10/63/84/346106384.db2.gz	PJWJOLDLEBARGE-UHFFFAOYSA-N	0	0	182.129	0.935	10	30		ACEERN
C#CC(=O)N[C@]1(C#N)CCC[C@@H]1C	307549119	346106424	/nfs/dbraw/zinc/10/64/24/346106424.db2.gz	NDCOKXBPYBLWCD-WPRPVWTQSA-N	0	0	176.219	0.818	10	30		ACEERN
O=CCN1CC(F)(F)C(F)(F)C1	307551558	346107973	/nfs/dbraw/zinc/10/79/73/346107973.db2.gz	SSQARFAHUHSYDW-UHFFFAOYSA-N	0	0	185.120	0.772	10	30		ACEERN
C#CC(=O)NCCCF	307553943	346108964	/nfs/dbraw/zinc/10/89/64/346108964.db2.gz	RVJYOTFOAVNMPO-UHFFFAOYSA-N	0	0	129.134	0.095	10	30		ACEERN
C#C[C@@](C)(CC)n1cc[nH]c1=O	307552299	346108201	/nfs/dbraw/zinc/10/82/01/346108201.db2.gz	KKFIDPZLBPXMCQ-VIFPVBQESA-N	0	0	164.208	0.935	10	30		ACEERN
Cn1cc(CC2(C=O)CC2)cn1	307551869	346108211	/nfs/dbraw/zinc/10/82/11/346108211.db2.gz	UAQLBAMQQOCXRW-UHFFFAOYSA-N	0	0	164.208	0.942	10	30		ACEERN
CO[C@@H](C=O)c1cncnc1	307551842	346108277	/nfs/dbraw/zinc/10/82/77/346108277.db2.gz	TXWGPNHNONHRDQ-ZETCQYMHSA-N	0	0	152.153	0.363	10	30		ACEERN
C#CCCNc1ccn(C)c(=O)c1	307551909	346108303	/nfs/dbraw/zinc/10/83/03/346108303.db2.gz	UETXGOVVSXGDRN-UHFFFAOYSA-N	0	0	176.219	0.821	10	30		ACEERN
C#CCN(C)c1nc(Cl)ncc1N	307552510	346108335	/nfs/dbraw/zinc/10/83/35/346108335.db2.gz	UNYQZRHMTVLSES-UHFFFAOYSA-N	0	0	196.641	0.782	10	30		ACEERN
CCN(C)N=Cc1cc[nH]n1	307552884	346108430	/nfs/dbraw/zinc/10/84/30/346108430.db2.gz	QUNFZVHKENERPG-RMKNXTFCSA-N	0	0	152.201	0.695	10	30		ACEERN
CO[C@H](C=O)c1cncnc1	307551841	346108477	/nfs/dbraw/zinc/10/84/77/346108477.db2.gz	TXWGPNHNONHRDQ-SSDOTTSWSA-N	0	0	152.153	0.363	10	30		ACEERN
COC(=O)c1c(N)cc(N)cc1C#N	307552489	346108506	/nfs/dbraw/zinc/10/85/06/346108506.db2.gz	UKBDLZCCWYCDNP-UHFFFAOYSA-N	0	0	191.190	0.509	10	30		ACEERN
C#C[C@](C)(CC)n1cc[nH]c1=O	307552296	346108521	/nfs/dbraw/zinc/10/85/21/346108521.db2.gz	KKFIDPZLBPXMCQ-SECBINFHSA-N	0	0	164.208	0.935	10	30		ACEERN
COC(=O)c1nc(N)ccc1C#N	307554949	346109972	/nfs/dbraw/zinc/10/99/72/346109972.db2.gz	HPBHMDQXPHBUEL-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
CC#CCNCc1cnns1	307555510	346110109	/nfs/dbraw/zinc/11/01/09/346110109.db2.gz	NNRGUPXHIKCTMW-UHFFFAOYSA-N	0	0	167.237	0.651	10	30		ACEERN
CC(C)(O)C#Cc1cc[nH]n1	307555399	346110195	/nfs/dbraw/zinc/11/01/95/346110195.db2.gz	SZFOLQQKDKRUIM-UHFFFAOYSA-N	0	0	150.181	0.532	10	30		ACEERN
CO[C@]1(C=O)CCOC1(C)C	307557263	346111037	/nfs/dbraw/zinc/11/10/37/346111037.db2.gz	BPEVSJFGMSIPJN-QMMMGPOBSA-N	0	0	158.197	0.769	10	30		ACEERN
CN(O)C(=O)c1ccc(F)nc1	307556458	346111107	/nfs/dbraw/zinc/11/11/07/346111107.db2.gz	JVZZRIYLADUKLG-UHFFFAOYSA-N	0	0	170.143	0.682	10	30		ACEERN
CO[C@@]1(C=O)CCOC1(C)C	307557259	346111197	/nfs/dbraw/zinc/11/11/97/346111197.db2.gz	BPEVSJFGMSIPJN-MRVPVSSYSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)=NN1CC(=O)N(C)C1=O	307559067	346112091	/nfs/dbraw/zinc/11/20/91/346112091.db2.gz	FGBDOMFELGKNGM-UHFFFAOYSA-N	0	0	169.184	0.276	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@H]2C[C@H]2C1	307558773	346112317	/nfs/dbraw/zinc/11/23/17/346112317.db2.gz	DWWGURJJAWVSIV-BIIVOSGPSA-N	0	0	164.208	0.624	10	30		ACEERN
COC1CN(C(C)(C)C=O)C1	307559611	346112575	/nfs/dbraw/zinc/11/25/75/346112575.db2.gz	GETGVADVOOKOBR-UHFFFAOYSA-N	0	0	157.213	0.295	10	30		ACEERN
CC1(C)OCC[C@@H]1OS(C)(=O)=O	307559600	346112653	/nfs/dbraw/zinc/11/26/53/346112653.db2.gz	GCJSFJKTHVVZQO-LURJTMIESA-N	0	0	194.252	0.530	10	30		ACEERN
CC1(C)OCC[C@H]1OS(C)(=O)=O	307559601	346112668	/nfs/dbraw/zinc/11/26/68/346112668.db2.gz	GCJSFJKTHVVZQO-ZCFIWIBFSA-N	0	0	194.252	0.530	10	30		ACEERN
CCN[C@]1(C#N)COCC1(C)C	307559590	346112682	/nfs/dbraw/zinc/11/26/82/346112682.db2.gz	GBTJDULVVKKXRX-SECBINFHSA-N	0	0	168.240	0.915	10	30		ACEERN
CCN[C@@]1(C#N)COCC1(C)C	307559591	346112938	/nfs/dbraw/zinc/11/29/38/346112938.db2.gz	GBTJDULVVKKXRX-VIFPVBQESA-N	0	0	168.240	0.915	10	30		ACEERN
N#CC1(NC2CC2)CSC1	307560929	346113128	/nfs/dbraw/zinc/11/31/28/346113128.db2.gz	RKNQABSXWXYOJR-UHFFFAOYSA-N	0	0	154.238	0.748	10	30		ACEERN
C=CCCSc1nnnn1C	307561096	346113419	/nfs/dbraw/zinc/11/34/19/346113419.db2.gz	ANZMDGFSJZDWCE-UHFFFAOYSA-N	0	0	170.241	0.878	10	30		ACEERN
C[C@H](C#N)NCCF	307562314	346113770	/nfs/dbraw/zinc/11/37/70/346113770.db2.gz	ZPLDDVUBMMZTBE-RXMQYKEDSA-N	0	0	116.139	0.458	10	30		ACEERN
C[C@@H](C#N)NCCF	307562315	346113776	/nfs/dbraw/zinc/11/37/76/346113776.db2.gz	ZPLDDVUBMMZTBE-YFKPBYRVSA-N	0	0	116.139	0.458	10	30		ACEERN
O=C(C1=COCC1)[C@H]1CCOC1	307563498	346114462	/nfs/dbraw/zinc/11/44/62/346114462.db2.gz	ARCHPVWBGAEDPM-QMMMGPOBSA-N	0	0	168.192	0.896	10	30		ACEERN
O=C(C1=COCC1)[C@@H]1CCOC1	307563497	346114493	/nfs/dbraw/zinc/11/44/93/346114493.db2.gz	ARCHPVWBGAEDPM-MRVPVSSYSA-N	0	0	168.192	0.896	10	30		ACEERN
C#CC[C@@H](N)C(=O)c1c(C)cnn1C	307564191	346115031	/nfs/dbraw/zinc/11/50/31/346115031.db2.gz	YLXJPGQRVGKFBH-MRVPVSSYSA-N	0	0	191.234	0.262	10	30		ACEERN
C[C@H]1OCC[C@]1(C)C(=O)NCC#N	307564093	346115047	/nfs/dbraw/zinc/11/50/47/346115047.db2.gz	BCBWMAXRZKLAII-APPZFPTMSA-N	0	0	182.223	0.441	10	30		ACEERN
C#CC[C@H](N)C(=O)c1c(C)cnn1C	307564192	346115077	/nfs/dbraw/zinc/11/50/77/346115077.db2.gz	YLXJPGQRVGKFBH-QMMMGPOBSA-N	0	0	191.234	0.262	10	30		ACEERN
O=C1C=C(NCc2cn[nH]n2)CC1	307563778	346115178	/nfs/dbraw/zinc/11/51/78/346115178.db2.gz	CKLJXHPCBZJPTF-UHFFFAOYSA-N	0	0	178.195	0.141	10	30		ACEERN
C[C@@H]1OCC[C@@]1(C)C(=O)NCC#N	307564097	346115181	/nfs/dbraw/zinc/11/51/81/346115181.db2.gz	BCBWMAXRZKLAII-IONNQARKSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H]1OCC[C@@]1(C)C(=O)NCC#N	307564099	346115210	/nfs/dbraw/zinc/11/52/10/346115210.db2.gz	BCBWMAXRZKLAII-VXNVDRBHSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H]1OCC[C@]1(C)C(=O)NCC#N	307564095	346115220	/nfs/dbraw/zinc/11/52/20/346115220.db2.gz	BCBWMAXRZKLAII-CBAPKCEASA-N	0	0	182.223	0.441	10	30		ACEERN
N#CCC(=O)N1CC2(CC(F)C2)C1	307565075	346115479	/nfs/dbraw/zinc/11/54/79/346115479.db2.gz	BQRJQJCDGFHPEZ-UHFFFAOYSA-N	0	0	182.198	0.861	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1cccnn1	307565390	346115521	/nfs/dbraw/zinc/11/55/21/346115521.db2.gz	RHTAPJIOTAMVHM-SECBINFHSA-N	0	0	175.191	0.847	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1cccnn1	307565391	346115714	/nfs/dbraw/zinc/11/57/14/346115714.db2.gz	RHTAPJIOTAMVHM-VIFPVBQESA-N	0	0	175.191	0.847	10	30		ACEERN
CC1(C)COC[C@]1(O)CC=O	307565295	346115654	/nfs/dbraw/zinc/11/56/54/346115654.db2.gz	FEZLKDGSEMSOHT-MRVPVSSYSA-N	0	0	158.197	0.363	10	30		ACEERN
CC1(C)COC[C@@]1(O)CC=O	307565296	346115767	/nfs/dbraw/zinc/11/57/67/346115767.db2.gz	FEZLKDGSEMSOHT-QMMMGPOBSA-N	0	0	158.197	0.363	10	30		ACEERN
C=CCNC(=O)C1=CCCO1	307565082	346115821	/nfs/dbraw/zinc/11/58/21/346115821.db2.gz	BROQVBITUXEYHX-UHFFFAOYSA-N	0	0	153.181	0.593	10	30		ACEERN
CC(C)[C@](C)(CO)NCC#N	307565511	346115918	/nfs/dbraw/zinc/11/59/18/346115918.db2.gz	MVDHHEACOAURCI-QMMMGPOBSA-N	0	0	156.229	0.507	10	30		ACEERN
CC(C)[C@@](C)(CO)NCC#N	307565510	346116245	/nfs/dbraw/zinc/11/62/45/346116245.db2.gz	MVDHHEACOAURCI-MRVPVSSYSA-N	0	0	156.229	0.507	10	30		ACEERN
C#CCONc1cccc(C#N)n1	307565637	346116268	/nfs/dbraw/zinc/11/62/68/346116268.db2.gz	CKHBLQWKFFRAFW-UHFFFAOYSA-N	0	0	173.175	0.930	10	30		ACEERN
N#CCNC(=O)CC1(C#N)CCC1	307565605	346116356	/nfs/dbraw/zinc/11/63/56/346116356.db2.gz	CFXOFYOOPVZDNM-UHFFFAOYSA-N	0	0	177.207	0.710	10	30		ACEERN
CC(C)(C)[C@@H]1CNC[C@H](C#N)O1	307567599	346117396	/nfs/dbraw/zinc/11/73/96/346117396.db2.gz	UJYWAXOBELXTBD-YUMQZZPRSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)(C)[C@@H]1CNC[C@@H](C#N)O1	307567598	346117410	/nfs/dbraw/zinc/11/74/10/346117410.db2.gz	UJYWAXOBELXTBD-SFYZADRCSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)(C)[C@H]1CNC[C@@H](C#N)O1	307567596	346117455	/nfs/dbraw/zinc/11/74/55/346117455.db2.gz	UJYWAXOBELXTBD-HTQZYQBOSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)(C)[C@H]1CNC[C@H](C#N)O1	307567597	346117712	/nfs/dbraw/zinc/11/77/12/346117712.db2.gz	UJYWAXOBELXTBD-JGVFFNPUSA-N	0	0	168.240	0.913	10	30		ACEERN
C=CCON1CCC(=O)CC1	307568997	346118545	/nfs/dbraw/zinc/11/85/45/346118545.db2.gz	WRXPORNSSSJBPS-UHFFFAOYSA-N	0	0	155.197	0.769	10	30		ACEERN
C[C@H](N/C(N)=[NH+]/O)[C@@H]1CCCOC1	307569135	346118582	/nfs/dbraw/zinc/11/85/82/346118582.db2.gz	VNPJUHGSUHSJKY-NKWVEPMBSA-N	0	0	187.243	0.095	10	30		ACEERN
C[C@H](N/C(N)=[NH+]/O)[C@H]1CCCOC1	307569134	346118605	/nfs/dbraw/zinc/11/86/05/346118605.db2.gz	VNPJUHGSUHSJKY-BQBZGAKWSA-N	0	0	187.243	0.095	10	30		ACEERN
C[C@@H](N/C(N)=[NH+]/O)[C@@H]1CCCOC1	307569136	346118627	/nfs/dbraw/zinc/11/86/27/346118627.db2.gz	VNPJUHGSUHSJKY-RNFRBKRXSA-N	0	0	187.243	0.095	10	30		ACEERN
C[C@@H](N/C(N)=[NH+]/O)[C@H]1CCCOC1	307569137	346118664	/nfs/dbraw/zinc/11/86/64/346118664.db2.gz	VNPJUHGSUHSJKY-RQJHMYQMSA-N	0	0	187.243	0.095	10	30		ACEERN
O=C(C1=CCCO1)[C@@H]1[C@H]2COC[C@H]21	307569293	346118688	/nfs/dbraw/zinc/11/86/88/346118688.db2.gz	XBKOQCZKSVMOCS-QMSLJYSESA-N	0	0	180.203	0.752	10	30		ACEERN
CC[S@](=O)Nc1n[nH]cc1C#N	307569691	346119261	/nfs/dbraw/zinc/11/92/61/346119261.db2.gz	XSRVBWLVQBAOPT-LBPRGKRZSA-N	0	0	184.224	0.377	10	30		ACEERN
CC[S@@](=O)Nc1n[nH]cc1C#N	307569690	346119285	/nfs/dbraw/zinc/11/92/85/346119285.db2.gz	XSRVBWLVQBAOPT-GFCCVEGCSA-N	0	0	184.224	0.377	10	30		ACEERN
CC#CCN[C@@H]1C[C@@H](C)OC1=O	307570805	346119523	/nfs/dbraw/zinc/11/95/23/346119523.db2.gz	BFHOPDPQUPFION-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CCN[C@H]1C[C@@H](C)OC1=O	307570807	346119571	/nfs/dbraw/zinc/11/95/71/346119571.db2.gz	BFHOPDPQUPFION-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CCN[C@@H]1C[C@H](C)OC1=O	307570806	346119727	/nfs/dbraw/zinc/11/97/27/346119727.db2.gz	BFHOPDPQUPFION-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
CC#CCN[C@H]1C[C@H](C)OC1=O	307570808	346119776	/nfs/dbraw/zinc/11/97/76/346119776.db2.gz	BFHOPDPQUPFION-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1ncccn1	307570656	346119884	/nfs/dbraw/zinc/11/98/84/346119884.db2.gz	CREZWPLFPOUMIB-VIFPVBQESA-N	0	0	175.191	0.847	10	30		ACEERN
O=C(Cn1cncn1)C1=COCCC1	307570953	346120222	/nfs/dbraw/zinc/12/02/22/346120222.db2.gz	CJGYZRIIXDUTNT-UHFFFAOYSA-N	0	0	193.206	0.542	10	30		ACEERN
CONC(=O)NC[C@@H](C)C#N	307571775	346120708	/nfs/dbraw/zinc/12/07/08/346120708.db2.gz	DZOTXBRCTCPZQC-YFKPBYRVSA-N	0	0	157.173	0.007	10	30		ACEERN
CONC(=O)NC[C@H](C)C#N	307571774	346120959	/nfs/dbraw/zinc/12/09/59/346120959.db2.gz	DZOTXBRCTCPZQC-RXMQYKEDSA-N	0	0	157.173	0.007	10	30		ACEERN
COC[C@H]1CC[C@@](C)(C=O)O1	307575885	346123676	/nfs/dbraw/zinc/12/36/76/346123676.db2.gz	LEKADRZBAOZVAN-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
COC[C@@H]1CC[C@](C)(C=O)O1	307575884	346123811	/nfs/dbraw/zinc/12/38/11/346123811.db2.gz	LEKADRZBAOZVAN-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
Cn1cnc([C@@](C)(O)CC=O)c1	307575859	346123836	/nfs/dbraw/zinc/12/38/36/346123836.db2.gz	JODDEFWDVGCLFX-QMMMGPOBSA-N	0	0	168.196	0.217	10	30		ACEERN
COC[C@H]1CC[C@](C)(C=O)O1	307575883	346123844	/nfs/dbraw/zinc/12/38/44/346123844.db2.gz	LEKADRZBAOZVAN-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@H]1C[N@H+](CC[C@@H]2CO2)C[C@@H](C)O1	307576973	346124103	/nfs/dbraw/zinc/12/41/03/346124103.db2.gz	KXELDTOWVXVFNX-KXUCPTDWSA-N	0	0	185.267	0.885	10	30		ACEERN
C#CCON=c1cc(C)c(N)c[nH]1	307576435	346124152	/nfs/dbraw/zinc/12/41/52/346124152.db2.gz	KEQNFXCFQJNHPH-UHFFFAOYSA-N	0	0	177.207	0.949	10	30		ACEERN
C[C@H]1C[N@H+](CC[C@H]2CO2)C[C@@H](C)O1	307576971	346124344	/nfs/dbraw/zinc/12/43/44/346124344.db2.gz	KXELDTOWVXVFNX-AEJSXWLSSA-N	0	0	185.267	0.885	10	30		ACEERN
Cc1cnc(=O)n(CC[C@H]2CO2)c1	307579200	346125676	/nfs/dbraw/zinc/12/56/76/346125676.db2.gz	PDKPDFZEKFATNJ-QMMMGPOBSA-N	0	0	180.207	0.341	10	30		ACEERN
Cc1cnc(=O)n(CC[C@@H]2CO2)c1	307579199	346125882	/nfs/dbraw/zinc/12/58/82/346125882.db2.gz	PDKPDFZEKFATNJ-MRVPVSSYSA-N	0	0	180.207	0.341	10	30		ACEERN
CC(=O)CCn1cc(C#N)ccc1=O	307579950	346126279	/nfs/dbraw/zinc/12/62/79/346126279.db2.gz	QPSFTTKQPBPUPQ-UHFFFAOYSA-N	0	0	190.202	0.699	10	30		ACEERN
CC#CC(=O)NCc1ccccn1	307581299	346126757	/nfs/dbraw/zinc/12/67/57/346126757.db2.gz	CKEPTXPXQMNYDD-UHFFFAOYSA-N	0	0	174.203	0.721	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@]1(C)CO	307581790	346127186	/nfs/dbraw/zinc/12/71/86/346127186.db2.gz	SGSDMAFSSMZHRM-PSASIEDQSA-N	0	0	181.235	0.287	10	30		ACEERN
N/N=C/c1c(F)ccc(O)c1F	307581738	346127212	/nfs/dbraw/zinc/12/72/12/346127212.db2.gz	SABDEHMDCNWYPQ-QDEBKDIKSA-N	0	0	172.134	0.963	10	30		ACEERN
O=C(NO)c1ccc2n[nH]cc2c1	307581529	346127328	/nfs/dbraw/zinc/12/73/28/346127328.db2.gz	RLLMMDHOTZHIDF-UHFFFAOYSA-N	0	0	177.163	0.682	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@]1(C)CO	307581793	346127383	/nfs/dbraw/zinc/12/73/83/346127383.db2.gz	SGSDMAFSSMZHRM-WPRPVWTQSA-N	0	0	181.235	0.287	10	30		ACEERN
C[C@@H](CO)CN1CC[C@@](F)(C#N)C1	307582907	346127739	/nfs/dbraw/zinc/12/77/39/346127739.db2.gz	WSTZLYOTXGKLQW-RKDXNWHRSA-N	0	0	186.230	0.552	10	30		ACEERN
C[C@H](CO)CN1CC[C@](F)(C#N)C1	307582906	346127842	/nfs/dbraw/zinc/12/78/42/346127842.db2.gz	WSTZLYOTXGKLQW-IUCAKERBSA-N	0	0	186.230	0.552	10	30		ACEERN
C[C@H](CO)CN1CC[C@@](F)(C#N)C1	307582905	346127875	/nfs/dbraw/zinc/12/78/75/346127875.db2.gz	WSTZLYOTXGKLQW-DTWKUNHWSA-N	0	0	186.230	0.552	10	30		ACEERN
C[C@@H](CO)CN1CC[C@](F)(C#N)C1	307582904	346127908	/nfs/dbraw/zinc/12/79/08/346127908.db2.gz	WSTZLYOTXGKLQW-BDAKNGLRSA-N	0	0	186.230	0.552	10	30		ACEERN
N#CC1(NC(=O)C2=CCCO2)CC1	307582961	346127916	/nfs/dbraw/zinc/12/79/16/346127916.db2.gz	WZJUHZYDPKZORU-UHFFFAOYSA-N	0	0	178.191	0.463	10	30		ACEERN
N#CC[n+]1cccc([O-])c1	307583410	346128261	/nfs/dbraw/zinc/12/82/61/346128261.db2.gz	YKILQEVCEDHEBJ-UHFFFAOYSA-O	0	0	135.146	0.203	10	30		ACEERN
CCOC(=O)C1=C(O)COCC1	307584028	346128828	/nfs/dbraw/zinc/12/88/28/346128828.db2.gz	GSODXCYNOCUDEO-VURMDHGXSA-N	0	0	172.180	0.782	10	30		ACEERN
CC(C)(C=O)OC1COC1	307584563	346129116	/nfs/dbraw/zinc/12/91/16/346129116.db2.gz	IRLGTWSSURQXSX-UHFFFAOYSA-N	0	0	144.170	0.379	10	30		ACEERN
Cn1nncc1[C@H]1CC(=O)C=CO1	307585368	346129803	/nfs/dbraw/zinc/12/98/03/346129803.db2.gz	LIMYPVPEVDQHAV-MRVPVSSYSA-N	0	0	179.179	0.359	10	30		ACEERN
Cn1nncc1[C@@H]1CC(=O)C=CO1	307585369	346129931	/nfs/dbraw/zinc/12/99/31/346129931.db2.gz	LIMYPVPEVDQHAV-QMMMGPOBSA-N	0	0	179.179	0.359	10	30		ACEERN
C#CCOC(=O)NOCC	307586472	346130252	/nfs/dbraw/zinc/13/02/52/346130252.db2.gz	PTJLHVCBKSPOBC-UHFFFAOYSA-N	0	0	143.142	0.297	10	30		ACEERN
C=CCN[S@](=O)C(C)C	307587006	346130289	/nfs/dbraw/zinc/13/02/89/346130289.db2.gz	RRDPLZBAQRUZJP-SECBINFHSA-N	0	0	147.243	0.834	10	30		ACEERN
C=CCN[S@@](=O)C(C)C	307587007	346130431	/nfs/dbraw/zinc/13/04/31/346130431.db2.gz	RRDPLZBAQRUZJP-VIFPVBQESA-N	0	0	147.243	0.834	10	30		ACEERN
CNC(=O)c1cscc1C#N	307587345	346130831	/nfs/dbraw/zinc/13/08/31/346130831.db2.gz	SUANQBVLZZULSX-UHFFFAOYSA-N	0	0	166.205	0.979	10	30		ACEERN
Cc1nnsc1[C@@H](O)CC=O	307589655	346132395	/nfs/dbraw/zinc/13/23/95/346132395.db2.gz	AVABYKMJAXJTAQ-YFKPBYRVSA-N	0	0	172.209	0.469	10	30		ACEERN
Cc1nnsc1[C@H](O)CC=O	307589654	346132473	/nfs/dbraw/zinc/13/24/73/346132473.db2.gz	AVABYKMJAXJTAQ-RXMQYKEDSA-N	0	0	172.209	0.469	10	30		ACEERN
CC(=O)[C@](C)(C#N)c1ncns1	307590258	346132527	/nfs/dbraw/zinc/13/25/27/346132527.db2.gz	BWBPRHLAMACNPE-ZETCQYMHSA-N	0	0	181.220	0.908	10	30		ACEERN
CC#CC(=O)N[C@@H](C)CSC	307590005	346132531	/nfs/dbraw/zinc/13/25/31/346132531.db2.gz	BJISBOQIGHPFSD-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
C=CC(=O)Cc1cnn(C)n1	307589460	346132556	/nfs/dbraw/zinc/13/25/56/346132556.db2.gz	BDJRRFVRQSVSDI-UHFFFAOYSA-N	0	0	151.169	0.113	10	30		ACEERN
CC#CC(=O)N[C@H](C)CSC	307590003	346132600	/nfs/dbraw/zinc/13/26/00/346132600.db2.gz	BJISBOQIGHPFSD-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
CC(=O)[C@@](C)(C#N)c1ncns1	307590257	346132677	/nfs/dbraw/zinc/13/26/77/346132677.db2.gz	BWBPRHLAMACNPE-SSDOTTSWSA-N	0	0	181.220	0.908	10	30		ACEERN
CCC1(O)CN(CCS)C1	307590289	346132698	/nfs/dbraw/zinc/13/26/98/346132698.db2.gz	BYEDZWXWGBUFER-UHFFFAOYSA-N	0	0	161.270	0.373	10	30		ACEERN
C[C@@H]1C[C@](O)(CC=O)[C@@H](C)O1	307590356	346132997	/nfs/dbraw/zinc/13/29/97/346132997.db2.gz	GKLVCVMXXRIYHX-BWZBUEFSSA-N	0	0	158.197	0.504	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@]1(O)CC=O	307590358	346133015	/nfs/dbraw/zinc/13/30/15/346133015.db2.gz	GKLVCVMXXRIYHX-GJMOJQLCSA-N	0	0	158.197	0.504	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC=O)[C@@H](C)O1	307590359	346133027	/nfs/dbraw/zinc/13/30/27/346133027.db2.gz	GKLVCVMXXRIYHX-PRJMDXOYSA-N	0	0	158.197	0.504	10	30		ACEERN
Cc1nc(C(=O)NCC#N)c(C)o1	307590415	346133276	/nfs/dbraw/zinc/13/32/76/346133276.db2.gz	BODILBPOLSXDQW-UHFFFAOYSA-N	0	0	179.179	0.545	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@]1(O)CC=O	307590357	346133310	/nfs/dbraw/zinc/13/33/10/346133310.db2.gz	GKLVCVMXXRIYHX-CSMHCCOUSA-N	0	0	158.197	0.504	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@@H]2C[C@@H]21	307591537	346133662	/nfs/dbraw/zinc/13/36/62/346133662.db2.gz	CKTFHCINWUPXBO-UTLUCORTSA-N	0	0	160.220	0.901	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@H]2C[C@H]21	307591533	346133667	/nfs/dbraw/zinc/13/36/67/346133667.db2.gz	CKTFHCINWUPXBO-AEJSXWLSSA-N	0	0	160.220	0.901	10	30		ACEERN
CC(=O)NC1CCC(=NN)CC1	307591949	346133875	/nfs/dbraw/zinc/13/38/75/346133875.db2.gz	CTKURGUYKIRZNT-UHFFFAOYSA-N	0	0	169.228	0.380	10	30		ACEERN
C#C[C@](C)(CC)N1CC(=O)NC1=O	307592615	346134253	/nfs/dbraw/zinc/13/42/53/346134253.db2.gz	FLMRMNRPXHJVEP-SECBINFHSA-N	0	0	180.207	0.340	10	30		ACEERN
C#C[C@@](C)(CC)N1CC(=O)NC1=O	307592616	346134287	/nfs/dbraw/zinc/13/42/87/346134287.db2.gz	FLMRMNRPXHJVEP-VIFPVBQESA-N	0	0	180.207	0.340	10	30		ACEERN
C[C@H]1CC[N@@H+](C(C)(C)C=O)C[C@H]1O	307594504	346135231	/nfs/dbraw/zinc/13/52/31/346135231.db2.gz	ITONXEIRDVWSGQ-DTWKUNHWSA-N	0	0	185.267	0.667	10	30		ACEERN
C[C@@H]1CCC[C@]1(C#N)[C@H](O)C=O	307594310	346135247	/nfs/dbraw/zinc/13/52/47/346135247.db2.gz	KABOWMPTTGHLEK-IWSPIJDZSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1NC(=O)CC#N	307596124	346136200	/nfs/dbraw/zinc/13/62/00/346136200.db2.gz	LNQZYFJKHQPWBH-GJMOJQLCSA-N	0	0	182.223	0.582	10	30		ACEERN
C=CCNC(=O)Nc1cn[nH]c1	307595905	346136325	/nfs/dbraw/zinc/13/63/25/346136325.db2.gz	LTUIJVQAQBYFOV-UHFFFAOYSA-N	0	0	166.184	0.717	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CC#N)[C@@H](C)O1	307596122	346136390	/nfs/dbraw/zinc/13/63/90/346136390.db2.gz	LNQZYFJKHQPWBH-BWZBUEFSSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1NC(=O)CC#N	307596123	346136396	/nfs/dbraw/zinc/13/63/96/346136396.db2.gz	LNQZYFJKHQPWBH-CSMHCCOUSA-N	0	0	182.223	0.582	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CC#N)[C@@H](C)O1	307596125	346136413	/nfs/dbraw/zinc/13/64/13/346136413.db2.gz	LNQZYFJKHQPWBH-PRJMDXOYSA-N	0	0	182.223	0.582	10	30		ACEERN
C=CC(=O)Cn1ccnc1C	307595594	346136468	/nfs/dbraw/zinc/13/64/68/346136468.db2.gz	KOXPDFISEJRCEC-UHFFFAOYSA-N	0	0	150.181	0.947	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CS)[C@@H](C)O1	307597870	346137306	/nfs/dbraw/zinc/13/73/06/346137306.db2.gz	OCUBGKACLBNGGS-FSDSQADBSA-N	0	0	189.280	0.598	10	30		ACEERN
CC#C[C@@](C)(O)COC	307597101	346137316	/nfs/dbraw/zinc/13/73/16/346137316.db2.gz	NENSHGZEWXVZHP-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C[C@H](O)[C@@H](C)N[C@H](C)C#N	307597411	346137333	/nfs/dbraw/zinc/13/73/33/346137333.db2.gz	NQIFEFOIESDSJP-QYNIQEEDSA-N	0	0	142.202	0.257	10	30		ACEERN
C[C@H](O)[C@H](C)N[C@H](C)C#N	307597414	346137413	/nfs/dbraw/zinc/13/74/13/346137413.db2.gz	NQIFEFOIESDSJP-VQVTYTSYSA-N	0	0	142.202	0.257	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1NC(=O)CS	307597868	346137562	/nfs/dbraw/zinc/13/75/62/346137562.db2.gz	OCUBGKACLBNGGS-DSYKOEDSSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1NC(=O)CS	307597874	346137615	/nfs/dbraw/zinc/13/76/15/346137615.db2.gz	OCUBGKACLBNGGS-VQVTYTSYSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CS)[C@@H](C)O1	307597872	346137660	/nfs/dbraw/zinc/13/76/60/346137660.db2.gz	OCUBGKACLBNGGS-QYNIQEEDSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@H](N[C@H](C)C#N)[C@@H](C)O	307597407	346137670	/nfs/dbraw/zinc/13/76/70/346137670.db2.gz	NQIFEFOIESDSJP-DSYKOEDSSA-N	0	0	142.202	0.257	10	30		ACEERN
CC#C[C@](C)(O)COC	307597102	346137710	/nfs/dbraw/zinc/13/77/10/346137710.db2.gz	NENSHGZEWXVZHP-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
N#CCNCC1=CCCOC1	307599011	346138436	/nfs/dbraw/zinc/13/84/36/346138436.db2.gz	PPEHJFITRLUQMI-UHFFFAOYSA-N	0	0	152.197	0.446	10	30		ACEERN
C#CCOC(=O)Nc1n[nH]cc1N	307598896	346138678	/nfs/dbraw/zinc/13/86/78/346138678.db2.gz	QAWGHEVRMROSIM-UHFFFAOYSA-N	0	0	180.167	0.174	10	30		ACEERN
Cc1nnc(CNCC#N)s1	307599831	346139026	/nfs/dbraw/zinc/13/90/26/346139026.db2.gz	QMJAHWBINLKXFT-UHFFFAOYSA-N	0	0	168.225	0.460	10	30		ACEERN
CCCNC(=O)NC(=O)CS	307600600	346139660	/nfs/dbraw/zinc/13/96/60/346139660.db2.gz	STBROGGIQDAYTN-UHFFFAOYSA-N	0	0	176.241	0.152	10	30		ACEERN
C=C(CS)CN1CCS1(=O)=O	307602551	346140668	/nfs/dbraw/zinc/14/06/68/346140668.db2.gz	WVPPNCHJLAAWKF-UHFFFAOYSA-N	0	0	193.293	0.118	10	30		ACEERN
C#C[C@](C)(CC)n1cnc(N)n1	307603183	346141234	/nfs/dbraw/zinc/14/12/34/346141234.db2.gz	ZADMBAGKSXQSGN-MRVPVSSYSA-N	0	0	164.212	0.619	10	30		ACEERN
C#C[C@@](C)(CC)n1cnc(N)n1	307603184	346141266	/nfs/dbraw/zinc/14/12/66/346141266.db2.gz	ZADMBAGKSXQSGN-QMMMGPOBSA-N	0	0	164.212	0.619	10	30		ACEERN
C[C@@H](O)[C@@H](C)NC1=CC(=O)CC1	307604160	346141775	/nfs/dbraw/zinc/14/17/75/346141775.db2.gz	VKTWUQJDSSUERA-RNFRBKRXSA-N	0	0	169.224	0.592	10	30		ACEERN
C[C@H](NC1=CC(=O)CC1)[C@@H](C)O	307604159	346141792	/nfs/dbraw/zinc/14/17/92/346141792.db2.gz	VKTWUQJDSSUERA-NKWVEPMBSA-N	0	0	169.224	0.592	10	30		ACEERN
C[C@H](O)[C@H](C)NC1=CC(=O)CC1	307604158	346141801	/nfs/dbraw/zinc/14/18/01/346141801.db2.gz	VKTWUQJDSSUERA-BQBZGAKWSA-N	0	0	169.224	0.592	10	30		ACEERN
Cn1cncc1CNCC#N	307604634	346141809	/nfs/dbraw/zinc/14/18/09/346141809.db2.gz	WTFIKRCPKMVUML-UHFFFAOYSA-N	0	0	150.185	0.033	10	30		ACEERN
C[C@H](O)[C@@H](C)NC1=CC(=O)CC1	307604161	346141898	/nfs/dbraw/zinc/14/18/98/346141898.db2.gz	VKTWUQJDSSUERA-RQJHMYQMSA-N	0	0	169.224	0.592	10	30		ACEERN
Cc1ncn(CCS)c(=O)c1C	307605366	346142397	/nfs/dbraw/zinc/14/23/97/346142397.db2.gz	YGDFZNOLNBFWCG-UHFFFAOYSA-N	0	0	184.264	0.790	10	30		ACEERN
N#Cc1csc([C@H]2NCC(=O)N2)c1	307606616	346142808	/nfs/dbraw/zinc/14/28/08/346142808.db2.gz	AZHFNDHNZGIMSS-QMMMGPOBSA-N	0	0	193.231	0.338	10	30		ACEERN
N#Cc1csc([C@@H]2NCC(=O)N2)c1	307606613	346142901	/nfs/dbraw/zinc/14/29/01/346142901.db2.gz	AZHFNDHNZGIMSS-MRVPVSSYSA-N	0	0	193.231	0.338	10	30		ACEERN
C[C@@H](CO)N(C)c1ccnc(C#N)n1	307606858	346142957	/nfs/dbraw/zinc/14/29/57/346142957.db2.gz	BTINUZAAYFVVMI-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
N#CCC(=O)N[C@H]1[C@H]2CCC[C@H]21	307606659	346142991	/nfs/dbraw/zinc/14/29/91/346142991.db2.gz	BALCWOZZXYKKTJ-SRSLHRDFSA-N	0	0	164.208	0.815	10	30		ACEERN
Oc1c[nH]c(Nn2cccc2)c1	307606274	346143087	/nfs/dbraw/zinc/14/30/87/346143087.db2.gz	AUSOZWHGQJFETI-UHFFFAOYSA-N	0	0	163.180	0.695	10	30		ACEERN
CC#CC(=O)N[C@]1(C#N)CC1(C)C	307606960	346143254	/nfs/dbraw/zinc/14/32/54/346143254.db2.gz	DVTIZQAIBUDYSB-JTQLQIEISA-N	0	0	176.219	0.818	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1nncs1	307607096	346143370	/nfs/dbraw/zinc/14/33/70/346143370.db2.gz	ATULCZFUFYXLAW-YFKPBYRVSA-N	0	0	196.235	0.681	10	30		ACEERN
N#CCCNc1nccnc1N	307607184	346143626	/nfs/dbraw/zinc/14/36/26/346143626.db2.gz	BMEZXJBXGSEWRJ-UHFFFAOYSA-N	0	0	163.184	0.384	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1nncs1	307607095	346143629	/nfs/dbraw/zinc/14/36/29/346143629.db2.gz	ATULCZFUFYXLAW-RXMQYKEDSA-N	0	0	196.235	0.681	10	30		ACEERN
CON=Cc1ncc[nH]1	307607631	346143651	/nfs/dbraw/zinc/14/36/51/346143651.db2.gz	BYIRGNWYASJHSY-XBXARRHUSA-N	0	0	125.131	0.390	10	30		ACEERN
N#C[C@]1(Cc2cnns2)CCCN1	307608192	346143887	/nfs/dbraw/zinc/14/38/87/346143887.db2.gz	CZUXZCITZJTEPU-MRVPVSSYSA-N	0	0	194.263	0.726	10	30		ACEERN
Cn1ncc(CC2=CC(=O)CC2)n1	307608329	346143963	/nfs/dbraw/zinc/14/39/63/346143963.db2.gz	GMSRSYFAJRRVSK-UHFFFAOYSA-N	0	0	177.207	0.647	10	30		ACEERN
N#C[C@@]1(Cc2cnns2)CCCN1	307608193	346144055	/nfs/dbraw/zinc/14/40/55/346144055.db2.gz	CZUXZCITZJTEPU-QMMMGPOBSA-N	0	0	194.263	0.726	10	30		ACEERN
C#CCNC(=O)/C=C/C1CC1	307608811	346144353	/nfs/dbraw/zinc/14/43/53/346144353.db2.gz	FERVRJHMLHGFRK-AATRIKPKSA-N	0	0	149.193	0.702	10	30		ACEERN
O=C[C@@H](O)C#Cc1ccccc1	307609094	346144410	/nfs/dbraw/zinc/14/44/10/346144410.db2.gz	DWPRUIZGNWVZFU-JTQLQIEISA-N	0	0	160.172	0.598	10	30		ACEERN
O=C[C@H](O)C#Cc1ccccc1	307609095	346144488	/nfs/dbraw/zinc/14/44/88/346144488.db2.gz	DWPRUIZGNWVZFU-SNVBAGLBSA-N	0	0	160.172	0.598	10	30		ACEERN
N#CC1(NC(=O)c2cnoc2)CC1	307608712	346144528	/nfs/dbraw/zinc/14/45/28/346144528.db2.gz	DAQBACGMRIQOAJ-UHFFFAOYSA-N	0	0	177.163	0.461	10	30		ACEERN
CC#CC(=O)NCc1ccn(C)n1	307610110	346144888	/nfs/dbraw/zinc/14/48/88/346144888.db2.gz	IHBYYACZBNGNRN-UHFFFAOYSA-N	0	0	177.207	0.060	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H]2CC[C@@H]1O2	307610381	346145476	/nfs/dbraw/zinc/14/54/76/346145476.db2.gz	HIFHWEGXZJXWEF-HLTSFMKQSA-N	0	0	179.219	0.303	10	30		ACEERN
CO[C@]1(C=O)CSC[C@@H]1C	307610587	346145493	/nfs/dbraw/zinc/14/54/93/346145493.db2.gz	HMXXADLAVLAMKJ-NKWVEPMBSA-N	0	0	160.238	0.953	10	30		ACEERN
CO[C@@]1(C=O)CSC[C@@H]1C	307610586	346145531	/nfs/dbraw/zinc/14/55/31/346145531.db2.gz	HMXXADLAVLAMKJ-BQBZGAKWSA-N	0	0	160.238	0.953	10	30		ACEERN
CO[C@]1(C=O)CSC[C@H]1C	307610588	346145568	/nfs/dbraw/zinc/14/55/68/346145568.db2.gz	HMXXADLAVLAMKJ-RNFRBKRXSA-N	0	0	160.238	0.953	10	30		ACEERN
CO[C@@]1(C=O)CSC[C@H]1C	307610589	346145595	/nfs/dbraw/zinc/14/55/95/346145595.db2.gz	HMXXADLAVLAMKJ-RQJHMYQMSA-N	0	0	160.238	0.953	10	30		ACEERN
CC#CCNC(=O)C#CC	307611337	346146030	/nfs/dbraw/zinc/14/60/30/346146030.db2.gz	INJBBLMLIPVREU-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
CC#C[C@H](O)c1c(C)nn(C)c1OC	307613517	346147383	/nfs/dbraw/zinc/14/73/83/346147383.db2.gz	MQJCDJHBNMYQDU-QMMMGPOBSA-N	0	0	194.234	0.794	10	30		ACEERN
C#CCNC(=O)Nc1cncnc1	307613965	346147391	/nfs/dbraw/zinc/14/73/91/346147391.db2.gz	KMHNPWCNGYQPKX-UHFFFAOYSA-N	0	0	176.179	0.231	10	30		ACEERN
CC#C[C@@H](O)c1c(C)nn(C)c1OC	307613516	346147466	/nfs/dbraw/zinc/14/74/66/346147466.db2.gz	MQJCDJHBNMYQDU-MRVPVSSYSA-N	0	0	194.234	0.794	10	30		ACEERN
C[C@@H]1CC[C@@H](O)CN1C(=O)CC#N	307614194	346148050	/nfs/dbraw/zinc/14/80/50/346148050.db2.gz	OBXZNGYFXRBNLB-HTQZYQBOSA-N	0	0	182.223	0.272	10	30		ACEERN
C[C@@H]1C[N@H+](C/C(N)=N/O)[C@H](C)[C@H]1C	307615160	346148543	/nfs/dbraw/zinc/14/85/43/346148543.db2.gz	PREIRNUAHPMNQI-GJMOJQLCSA-N	0	0	185.271	0.709	10	30		ACEERN
C[C@@H]1C[N@H+](C/C(N)=N/O)[C@@H](C)[C@@H]1C	307615161	346148584	/nfs/dbraw/zinc/14/85/84/346148584.db2.gz	PREIRNUAHPMNQI-PRJMDXOYSA-N	0	0	185.271	0.709	10	30		ACEERN
C=C[C@H](NN)c1cn[nH]c1	307615295	346148605	/nfs/dbraw/zinc/14/86/05/346148605.db2.gz	OGBJYDSVLFYOIR-LURJTMIESA-N	0	0	138.174	0.100	10	30		ACEERN
C=C[C@@H](NN)c1cn[nH]c1	307615296	346148623	/nfs/dbraw/zinc/14/86/23/346148623.db2.gz	OGBJYDSVLFYOIR-ZCFIWIBFSA-N	0	0	138.174	0.100	10	30		ACEERN
C[C@@H]1C[N@H+](C/C(N)=N/O)[C@@H](C)[C@H]1C	307615159	346148656	/nfs/dbraw/zinc/14/86/56/346148656.db2.gz	PREIRNUAHPMNQI-CSMHCCOUSA-N	0	0	185.271	0.709	10	30		ACEERN
C[C@@H]1C[N@H+](C/C(N)=N/O)[C@H](C)[C@@H]1C	307615158	346148676	/nfs/dbraw/zinc/14/86/76/346148676.db2.gz	PREIRNUAHPMNQI-BWZBUEFSSA-N	0	0	185.271	0.709	10	30		ACEERN
C=CCCC(=O)N[C@H](C)C#N	307616267	346149809	/nfs/dbraw/zinc/14/98/09/346149809.db2.gz	PUZUNPNYWUBWCN-SSDOTTSWSA-N	0	0	152.197	0.981	10	30		ACEERN
Cc1ncc(C#N)c(SCCO)n1	307618674	346150934	/nfs/dbraw/zinc/15/09/34/346150934.db2.gz	ZRLDRYPXYKLYPV-UHFFFAOYSA-N	0	0	195.247	0.741	10	30		ACEERN
CO[C@]1(C=O)COCC1(C)C	307620982	346152219	/nfs/dbraw/zinc/15/22/19/346152219.db2.gz	BJSLXFIWZKGBNA-MRVPVSSYSA-N	0	0	158.197	0.627	10	30		ACEERN
N#Cc1ccc(N)c(F)n1	307621315	346152245	/nfs/dbraw/zinc/15/22/45/346152245.db2.gz	BVUHUXAROJJQII-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C[C@@H]1CSC[C@@]1(C#N)NCCO	307621898	346152924	/nfs/dbraw/zinc/15/29/24/346152924.db2.gz	CEIBHJFRBLYDOB-HTQZYQBOSA-N	0	0	186.280	0.214	10	30		ACEERN
C#C[C@H](O)c1ccc(OC)nc1OC	307621648	346153015	/nfs/dbraw/zinc/15/30/15/346153015.db2.gz	KGDHPCBSZQJVIK-QMMMGPOBSA-N	0	0	193.202	0.765	10	30		ACEERN
C#CCNC(=O)C1=CCCSC1	307625331	346154829	/nfs/dbraw/zinc/15/48/29/346154829.db2.gz	SLKABTZAKYQVSU-UHFFFAOYSA-N	0	0	181.260	0.799	10	30		ACEERN
C#C[C@](C)(CC)n1cn[nH]c1=O	307626172	346155061	/nfs/dbraw/zinc/15/50/61/346155061.db2.gz	KBUGGGSDEOXLHU-MRVPVSSYSA-N	0	0	165.196	0.330	10	30		ACEERN
C#CCNC(=O)N1CCC12CCC2	307626284	346155239	/nfs/dbraw/zinc/15/52/39/346155239.db2.gz	UGFNDEMYFSAMPY-UHFFFAOYSA-N	0	0	178.235	0.958	10	30		ACEERN
COC1CN(c2cnccc2C#N)C1	307625838	346155267	/nfs/dbraw/zinc/15/52/67/346155267.db2.gz	SZOYBOCMHMFBIN-UHFFFAOYSA-N	0	0	189.218	0.788	10	30		ACEERN
C#CC(=O)c1coc(C)n1	307627526	346155704	/nfs/dbraw/zinc/15/57/04/346155704.db2.gz	JKVZWVKRKPBOTK-UHFFFAOYSA-N	0	0	135.122	0.799	10	30		ACEERN
COC(=O)NC1(C#N)CCC1	307626923	346155775	/nfs/dbraw/zinc/15/57/75/346155775.db2.gz	LAEQXPQRTONOKU-UHFFFAOYSA-N	0	0	154.169	0.789	10	30		ACEERN
N#Cc1cnn(CCc2cn[nH]c2)c1	307627340	346155904	/nfs/dbraw/zinc/15/59/04/346155904.db2.gz	LGIZRMOXSNCWDU-UHFFFAOYSA-N	0	0	187.206	0.721	10	30		ACEERN
COC(=O)c1ccc(C#N)c(F)n1	307628090	346156458	/nfs/dbraw/zinc/15/64/58/346156458.db2.gz	SMFVOZQDLWINIP-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
N#Cc1ccnc(N2C[C@@H](O)CO2)c1	307628897	346156891	/nfs/dbraw/zinc/15/68/91/346156891.db2.gz	KWZROAOHJGFFTO-MRVPVSSYSA-N	0	0	191.190	0.066	10	30		ACEERN
N#Cc1ccnc(N2C[C@H](O)CO2)c1	307628898	346157102	/nfs/dbraw/zinc/15/71/02/346157102.db2.gz	KWZROAOHJGFFTO-QMMMGPOBSA-N	0	0	191.190	0.066	10	30		ACEERN
C[S@](=O)N1CCC(C=O)CC1	307629488	346157375	/nfs/dbraw/zinc/15/73/75/346157375.db2.gz	LKMLAIMMMVTBKS-NSHDSACASA-N	0	0	175.253	0.191	10	30		ACEERN
C[S@@](=O)N1CCC(C=O)CC1	307629486	346157650	/nfs/dbraw/zinc/15/76/50/346157650.db2.gz	LKMLAIMMMVTBKS-LLVKDONJSA-N	0	0	175.253	0.191	10	30		ACEERN
C#CCSc1ncc(C#N)c(N)n1	307630147	346158339	/nfs/dbraw/zinc/15/83/39/346158339.db2.gz	YGLFNRALAGVUHN-UHFFFAOYSA-N	0	0	190.231	0.656	10	30		ACEERN
C#CCCNC(=O)Nc1ncco1	307630169	346158419	/nfs/dbraw/zinc/15/84/19/346158419.db2.gz	YHEUQZMSLJZJSX-UHFFFAOYSA-N	0	0	179.179	0.819	10	30		ACEERN
Cc1cc(C#N)nc(NCC#N)n1	307632537	346159155	/nfs/dbraw/zinc/15/91/55/346159155.db2.gz	QBOFDAXJBBDSKV-UHFFFAOYSA-N	0	0	173.179	0.592	10	30		ACEERN
Cc1[nH]ccc1C(=O)NO	307632933	346159270	/nfs/dbraw/zinc/15/92/70/346159270.db2.gz	QIYMHSAYRMCZNN-UHFFFAOYSA-N	0	0	140.142	0.442	10	30		ACEERN
C[C@H]1OCCN(C(=O)CS)[C@@H]1C	307633146	346159274	/nfs/dbraw/zinc/15/92/74/346159274.db2.gz	NMYDTSQSIXPBIV-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H]1[C@@H](C)OCCN1C(=O)CS	307633145	346159294	/nfs/dbraw/zinc/15/92/94/346159294.db2.gz	NMYDTSQSIXPBIV-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
Cc1ncc(NC(=O)CS)cn1	307632807	346159302	/nfs/dbraw/zinc/15/93/02/346159302.db2.gz	MUTNOLJVYLVFSR-UHFFFAOYSA-N	0	0	183.236	0.653	10	30		ACEERN
C[C@@H]1OCCN(C(=O)CS)[C@H]1C	307633144	346159432	/nfs/dbraw/zinc/15/94/32/346159432.db2.gz	NMYDTSQSIXPBIV-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@@H]1OCCN(C(=O)CS)[C@@H]1C	307633147	346159566	/nfs/dbraw/zinc/15/95/66/346159566.db2.gz	NMYDTSQSIXPBIV-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
C#CCO[N-]C(=O)[C@@]1(C)CCC[C@@H]1[NH3+]	307634416	346160319	/nfs/dbraw/zinc/16/03/19/346160319.db2.gz	PRGWOMADVKHDSR-WPRPVWTQSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CCO[N-]C(=O)[C@]1(C)CCC[C@H]1[NH3+]	307634413	346160508	/nfs/dbraw/zinc/16/05/08/346160508.db2.gz	PRGWOMADVKHDSR-PSASIEDQSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CCO[N-]C(=O)[C@@]1(C)CCC[C@H]1[NH3+]	307634414	346160632	/nfs/dbraw/zinc/16/06/32/346160632.db2.gz	PRGWOMADVKHDSR-SCZZXKLOSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CCO[N-]C(=O)[C@]1(C)CCC[C@@H]1[NH3+]	307634415	346160713	/nfs/dbraw/zinc/16/07/13/346160713.db2.gz	PRGWOMADVKHDSR-WCBMZHEXSA-N	0	0	196.250	0.185	10	30		ACEERN
C#CCNC(=O)Nc1ncc(C)o1	307636325	346161181	/nfs/dbraw/zinc/16/11/81/346161181.db2.gz	WWMJFKAQSNFQKD-UHFFFAOYSA-N	0	0	179.179	0.738	10	30		ACEERN
CO[C@@H](C=O)c1cn(C)cn1	307637245	346161504	/nfs/dbraw/zinc/16/15/04/346161504.db2.gz	WKKLTRDEYQQTPZ-ZETCQYMHSA-N	0	0	154.169	0.307	10	30		ACEERN
CO[C@H](C=O)c1cn(C)cn1	307637244	346161645	/nfs/dbraw/zinc/16/16/45/346161645.db2.gz	WKKLTRDEYQQTPZ-SSDOTTSWSA-N	0	0	154.169	0.307	10	30		ACEERN
C=CCS[C@@H](C[NH3+])C(=O)[O-]	307638608	346162186	/nfs/dbraw/zinc/16/21/86/346162186.db2.gz	YJBLJLLARFTCQH-YFKPBYRVSA-N	0	0	161.226	0.318	10	30		ACEERN
C[C@@](O)(C=O)Cc1csnn1	307638789	346162198	/nfs/dbraw/zinc/16/21/98/346162198.db2.gz	DJYCOTSHPSRCQD-LURJTMIESA-N	0	0	172.209	0.031	10	30		ACEERN
C[C@](O)(C=O)Cc1csnn1	307638790	346162337	/nfs/dbraw/zinc/16/23/37/346162337.db2.gz	DJYCOTSHPSRCQD-ZCFIWIBFSA-N	0	0	172.209	0.031	10	30		ACEERN
C=CCS[C@H](C[NH3+])C(=O)[O-]	307638607	346162358	/nfs/dbraw/zinc/16/23/58/346162358.db2.gz	YJBLJLLARFTCQH-RXMQYKEDSA-N	0	0	161.226	0.318	10	30		ACEERN
N#Cc1cnn(-c2ncc(N)s2)c1	307640414	346163259	/nfs/dbraw/zinc/16/32/59/346163259.db2.gz	FYUKUTFKJRVTOJ-UHFFFAOYSA-N	0	0	191.219	0.783	10	30		ACEERN
C#CC(=O)NCc1ccn(C)c1	307640251	346163261	/nfs/dbraw/zinc/16/32/61/346163261.db2.gz	GSBFEEZVSQIUBY-UHFFFAOYSA-N	0	0	162.192	0.275	10	30		ACEERN
N#Cc1ccc(F)nc1N	307642146	346163667	/nfs/dbraw/zinc/16/36/67/346163667.db2.gz	KZPMOZCQPOMBJG-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C#CCNc1nc(N)nc(CC)n1	307642424	346163711	/nfs/dbraw/zinc/16/37/11/346163711.db2.gz	LUTPTANWFYUMCS-UHFFFAOYSA-N	0	0	177.211	0.061	10	30		ACEERN
CN(O)C(=O)c1cccc(=O)[nH]1	307643742	346164633	/nfs/dbraw/zinc/16/46/33/346164633.db2.gz	PZKDMEPTQYCOCC-UHFFFAOYSA-N	0	0	168.152	0.248	10	30		ACEERN
C=C(C)[C@H](CO)N(C)CC#N	307643585	346164735	/nfs/dbraw/zinc/16/47/35/346164735.db2.gz	PNDHSNZFRTVKPM-QMMMGPOBSA-N	0	0	154.213	0.379	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)CC#N	307643584	346164871	/nfs/dbraw/zinc/16/48/71/346164871.db2.gz	PNDHSNZFRTVKPM-MRVPVSSYSA-N	0	0	154.213	0.379	10	30		ACEERN
Cn1cc(C[C@@]2(C#N)CCCN2)nn1	307644847	346165112	/nfs/dbraw/zinc/16/51/12/346165112.db2.gz	VUKLRGDBEVINEZ-SECBINFHSA-N	0	0	191.238	0.003	10	30		ACEERN
O=C1CSCC1=O	307644644	346165116	/nfs/dbraw/zinc/16/51/16/346165116.db2.gz	UUPXVTJYUMGCPP-UHFFFAOYSA-N	0	0	116.141	0.702	10	30		ACEERN
Cn1cc(C[C@]2(C#N)CCCN2)nn1	307644848	346165379	/nfs/dbraw/zinc/16/53/79/346165379.db2.gz	VUKLRGDBEVINEZ-VIFPVBQESA-N	0	0	191.238	0.003	10	30		ACEERN
N#CCNC(=O)[C@H]1CC[C@@H](F)C1	307646887	346165703	/nfs/dbraw/zinc/16/57/03/346165703.db2.gz	NDWCQLQDPQEFFL-NKWVEPMBSA-N	0	0	170.187	0.764	10	30		ACEERN
COC(=O)c1cc(N)nc(C#N)c1	307647015	346165715	/nfs/dbraw/zinc/16/57/15/346165715.db2.gz	DCUFWHXUGIVDNB-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#CCNC(=O)[C@@H]1CC[C@H](F)C1	307646889	346165800	/nfs/dbraw/zinc/16/58/00/346165800.db2.gz	NDWCQLQDPQEFFL-RQJHMYQMSA-N	0	0	170.187	0.764	10	30		ACEERN
N#CCNC(=O)[C@@H]1CC[C@@H](F)C1	307646888	346165805	/nfs/dbraw/zinc/16/58/05/346165805.db2.gz	NDWCQLQDPQEFFL-RNFRBKRXSA-N	0	0	170.187	0.764	10	30		ACEERN
N#CCNC(=O)[C@H]1CC[C@H](F)C1	307646886	346165926	/nfs/dbraw/zinc/16/59/26/346165926.db2.gz	NDWCQLQDPQEFFL-BQBZGAKWSA-N	0	0	170.187	0.764	10	30		ACEERN
COC[C@H]1CCN1CCC#N	307647570	346166092	/nfs/dbraw/zinc/16/60/92/346166092.db2.gz	CXDSSTCUOMGDJP-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
COC[C@@H]1CCN1CCC#N	307647571	346166218	/nfs/dbraw/zinc/16/62/18/346166218.db2.gz	CXDSSTCUOMGDJP-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CNC(=O)CCS[C@@H](C)C#N	307650563	346166784	/nfs/dbraw/zinc/16/67/84/346166784.db2.gz	HQSCKZWDPGBAFA-LURJTMIESA-N	0	0	172.253	0.768	10	30		ACEERN
CNC(=O)CCS[C@H](C)C#N	307650565	346166836	/nfs/dbraw/zinc/16/68/36/346166836.db2.gz	HQSCKZWDPGBAFA-ZCFIWIBFSA-N	0	0	172.253	0.768	10	30		ACEERN
N#Cc1cncnc1OC1COC1	307652633	346167109	/nfs/dbraw/zinc/16/71/09/346167109.db2.gz	NZQWEKFKYFSCJT-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
C=CCN1C(=O)C2(CC2)NC1=S	307657311	346168192	/nfs/dbraw/zinc/16/81/92/346168192.db2.gz	BJBSZBWHCJHRFZ-UHFFFAOYSA-N	0	0	182.248	0.422	10	30		ACEERN
C=C[C@H](CO)Nc1ncns1	307658225	346168622	/nfs/dbraw/zinc/16/86/22/346168622.db2.gz	CBBDCSWYSIUUDX-RXMQYKEDSA-N	0	0	171.225	0.497	10	30		ACEERN
C=C[C@@H](CO)Nc1ncns1	307658228	346168742	/nfs/dbraw/zinc/16/87/42/346168742.db2.gz	CBBDCSWYSIUUDX-YFKPBYRVSA-N	0	0	171.225	0.497	10	30		ACEERN
Cc1ccc(C#N)c(NC(N)=O)n1	307658197	346168879	/nfs/dbraw/zinc/16/88/79/346168879.db2.gz	BZHXNZYDFSJXGI-UHFFFAOYSA-N	0	0	176.179	0.752	10	30		ACEERN
Cn1ncnc1C1=CCCC1=O	307660292	346169760	/nfs/dbraw/zinc/16/97/60/346169760.db2.gz	BJUFSQYLMRQPTG-UHFFFAOYSA-N	0	0	163.180	0.561	10	30		ACEERN
C[C@](N)(C#N)CN1CCC(F)(F)C1	307660263	346169928	/nfs/dbraw/zinc/16/99/28/346169928.db2.gz	UFPNDKTYTFAKQH-ZETCQYMHSA-N	0	0	189.209	0.568	10	30		ACEERN
C[C@@](N)(C#N)CN1CCC(F)(F)C1	307660258	346169941	/nfs/dbraw/zinc/16/99/41/346169941.db2.gz	UFPNDKTYTFAKQH-SSDOTTSWSA-N	0	0	189.209	0.568	10	30		ACEERN
C=C[C@H](NN)[C@@]1(C)C[C@H]1F	307661119	346170140	/nfs/dbraw/zinc/17/01/40/346170140.db2.gz	GCXAROVAXHITGT-VQVTYTSYSA-N	0	0	144.193	0.752	10	30		ACEERN
CC#CC(=O)NCc1nnc(C)o1	307660585	346170185	/nfs/dbraw/zinc/17/01/85/346170185.db2.gz	CKHNWCIEWGECRM-UHFFFAOYSA-N	0	0	179.179	0.018	10	30		ACEERN
C#C[C@H](NC)C(C)(F)F	307661018	346170190	/nfs/dbraw/zinc/17/01/90/346170190.db2.gz	VCZGZVWMDNOHIG-YFKPBYRVSA-N	0	0	133.141	0.863	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@@H](OC)C1	307660553	346170218	/nfs/dbraw/zinc/17/02/18/346170218.db2.gz	CGQDQCCFDHDWBC-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C[C@H](NN)[C@@]1(C)C[C@@H]1F	307661113	346170220	/nfs/dbraw/zinc/17/02/20/346170220.db2.gz	GCXAROVAXHITGT-ACZMJKKPSA-N	0	0	144.193	0.752	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@H](OC)C1	307660550	346170259	/nfs/dbraw/zinc/17/02/59/346170259.db2.gz	CGQDQCCFDHDWBC-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@H](OC)C1	307660552	346170276	/nfs/dbraw/zinc/17/02/76/346170276.db2.gz	CGQDQCCFDHDWBC-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@@H](NC)C(C)(F)F	307661017	346170279	/nfs/dbraw/zinc/17/02/79/346170279.db2.gz	VCZGZVWMDNOHIG-RXMQYKEDSA-N	0	0	133.141	0.863	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[C@@H](OC)C1	307660551	346170299	/nfs/dbraw/zinc/17/02/99/346170299.db2.gz	CGQDQCCFDHDWBC-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C[C@H](NN)[C@]1(C)C[C@H]1F	307661115	346170347	/nfs/dbraw/zinc/17/03/47/346170347.db2.gz	GCXAROVAXHITGT-DSYKOEDSSA-N	0	0	144.193	0.752	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CC[C@H]2C[C@H]21	307662762	346170610	/nfs/dbraw/zinc/17/06/10/346170610.db2.gz	IBAUUOAJKKCCIW-DJLDLDEBSA-N	0	0	194.303	0.882	10	30		ACEERN
N#Cc1ccc(F)c(N)n1	307662821	346170695	/nfs/dbraw/zinc/17/06/95/346170695.db2.gz	YVQPCMDVAMYZGL-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
CCOC(=O)c1ccc(N)c(C#N)n1	307662786	346170717	/nfs/dbraw/zinc/17/07/17/346170717.db2.gz	YONRGJINQDQOOM-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
C#CCNC(=S)N[C@@H]1CC[C@@H]2C[C@@H]21	307662763	346170773	/nfs/dbraw/zinc/17/07/73/346170773.db2.gz	IBAUUOAJKKCCIW-HRDYMLBCSA-N	0	0	194.303	0.882	10	30		ACEERN
C[C@H]1SCC[C@H]1NC(=O)CS	307662022	346170779	/nfs/dbraw/zinc/17/07/79/346170779.db2.gz	WWEOVGRUMCBZQV-PHDIDXHHSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@H]1SCC[C@@H]1NC(=O)CS	307662023	346170810	/nfs/dbraw/zinc/17/08/10/346170810.db2.gz	WWEOVGRUMCBZQV-RITPCOANSA-N	0	0	191.321	0.926	10	30		ACEERN
N#Cc1ccsc1NC(=O)C(N)=O	307662242	346170831	/nfs/dbraw/zinc/17/08/31/346170831.db2.gz	HGJXIDNIPCGSJJ-UHFFFAOYSA-N	0	0	195.203	0.044	10	30		ACEERN
CO[C@H](C=O)c1cnn(C)c1	307662407	346170833	/nfs/dbraw/zinc/17/08/33/346170833.db2.gz	YCJLKGHAVVOIRI-SSDOTTSWSA-N	0	0	154.169	0.307	10	30		ACEERN
C[C@@H]1SCC[C@@H]1NC(=O)CS	307662024	346170865	/nfs/dbraw/zinc/17/08/65/346170865.db2.gz	WWEOVGRUMCBZQV-WDSKDSINSA-N	0	0	191.321	0.926	10	30		ACEERN
N#C[C@]1(CCO)CCCC1=O	307667631	346172683	/nfs/dbraw/zinc/17/26/83/346172683.db2.gz	OYVDSHSMDQNRMA-MRVPVSSYSA-N	0	0	153.181	0.632	10	30		ACEERN
CC(C)(CO)SCC=O	307667274	346172707	/nfs/dbraw/zinc/17/27/07/346172707.db2.gz	OLKONZGOQMFWJD-UHFFFAOYSA-N	0	0	148.227	0.689	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC1(C)C	307666823	346172906	/nfs/dbraw/zinc/17/29/06/346172906.db2.gz	NMNIAGUIIORYMM-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
N#C[C@@]1(CCO)CCCC1=O	307667632	346172968	/nfs/dbraw/zinc/17/29/68/346172968.db2.gz	OYVDSHSMDQNRMA-QMMMGPOBSA-N	0	0	153.181	0.632	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CS)CS1	307668435	346173193	/nfs/dbraw/zinc/17/31/93/346173193.db2.gz	QDJAHCIMENFPOA-PHDIDXHHSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@H]1C[C@@H](NC(=O)CS)CS1	307668434	346173196	/nfs/dbraw/zinc/17/31/96/346173196.db2.gz	QDJAHCIMENFPOA-NTSWFWBYSA-N	0	0	191.321	0.926	10	30		ACEERN
C[C@H]1C[C@H](NC(=O)CS)CS1	307668437	346173237	/nfs/dbraw/zinc/17/32/37/346173237.db2.gz	QDJAHCIMENFPOA-WDSKDSINSA-N	0	0	191.321	0.926	10	30		ACEERN
CN(O)C(=O)c1ccncc1F	307668133	346173249	/nfs/dbraw/zinc/17/32/49/346173249.db2.gz	PTNISLQYSUZBCR-UHFFFAOYSA-N	0	0	170.143	0.682	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CS)CS1	307668436	346173268	/nfs/dbraw/zinc/17/32/68/346173268.db2.gz	QDJAHCIMENFPOA-RITPCOANSA-N	0	0	191.321	0.926	10	30		ACEERN
N#Cc1ccc(N2C[C@H](O)CO2)cc1	307668607	346173407	/nfs/dbraw/zinc/17/34/07/346173407.db2.gz	QMFPOZZKYRBYKA-JTQLQIEISA-N	0	0	190.202	0.671	10	30		ACEERN
C#Cc1ccc2[nH]c(=O)[nH]c2c1	307669353	346173792	/nfs/dbraw/zinc/17/37/92/346173792.db2.gz	SECFJKSMHVCELC-UHFFFAOYSA-N	0	0	158.160	0.838	10	30		ACEERN
C#CC(=O)N[C@@](C)(C#N)C1CC1	307669818	346174229	/nfs/dbraw/zinc/17/42/29/346174229.db2.gz	TWXVZLRPOPFJNG-VIFPVBQESA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@](C)(C#N)C1CC1	307669817	346174249	/nfs/dbraw/zinc/17/42/49/346174249.db2.gz	TWXVZLRPOPFJNG-SECBINFHSA-N	0	0	162.192	0.428	10	30		ACEERN
CC[C@@H](S)C(=O)NC	307669745	346174294	/nfs/dbraw/zinc/17/42/94/346174294.db2.gz	SURRIWVNDNCDJB-SCSAIBSYSA-N	0	0	133.216	0.441	10	30		ACEERN
Cc1nc(-n2cncn2)ccc1C#N	307670167	346174340	/nfs/dbraw/zinc/17/43/40/346174340.db2.gz	PKCQMMJLUSNVAQ-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC[C@H](S)C(=O)NC	307669744	346174501	/nfs/dbraw/zinc/17/45/01/346174501.db2.gz	SURRIWVNDNCDJB-BYPYZUCNSA-N	0	0	133.216	0.441	10	30		ACEERN
C#C[C@@H](C)NC(=O)C(=C)Cl	307672800	346175312	/nfs/dbraw/zinc/17/53/12/346175312.db2.gz	ZFQZTAFAYAEEAF-RXMQYKEDSA-N	0	0	157.600	0.877	10	30		ACEERN
C#CC(=O)C(C)(F)F	307672644	346175412	/nfs/dbraw/zinc/17/54/12/346175412.db2.gz	YQJDIMSCJPSOAY-UHFFFAOYSA-N	0	0	118.082	0.844	10	30		ACEERN
C#C[C@H](C)NC(=O)C(=C)Cl	307672801	346175481	/nfs/dbraw/zinc/17/54/81/346175481.db2.gz	ZFQZTAFAYAEEAF-YFKPBYRVSA-N	0	0	157.600	0.877	10	30		ACEERN
C1C[C@@H]2O[C@@H]2[C@H]2O[C@@H]12	307674116	346175808	/nfs/dbraw/zinc/17/58/08/346175808.db2.gz	APXNRLPBXNJAGG-BXKVDMCESA-N	0	0	112.128	0.315	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@]1(C)C[C@@H]1F	307673766	346175815	/nfs/dbraw/zinc/17/58/15/346175815.db2.gz	BHTFVRAUDMVJNM-ACLDMZEESA-N	0	0	169.199	0.872	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@]1(C)C[C@H]1F	307673770	346175911	/nfs/dbraw/zinc/17/59/11/346175911.db2.gz	BHTFVRAUDMVJNM-OOZYFLPDSA-N	0	0	169.199	0.872	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@]1(C)C[C@@H]1F	307673771	346176074	/nfs/dbraw/zinc/17/60/74/346176074.db2.gz	BHTFVRAUDMVJNM-ZKWXMUAHSA-N	0	0	169.199	0.872	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@]1(C)C[C@H]1F	307673768	346176095	/nfs/dbraw/zinc/17/60/95/346176095.db2.gz	BHTFVRAUDMVJNM-LKEWCRSYSA-N	0	0	169.199	0.872	10	30		ACEERN
C[C@](O)(C=O)c1ccsn1	307675191	346176296	/nfs/dbraw/zinc/17/62/96/346176296.db2.gz	FJWKGRWSIFZTLE-LURJTMIESA-N	0	0	157.194	0.550	10	30		ACEERN
CC(C)(C#N)N1CCCNC(=O)C1	307674934	346176443	/nfs/dbraw/zinc/17/64/43/346176443.db2.gz	CYWMMXCLBBTLOJ-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@](O)(C=O)c1ccsn1	307675192	346176511	/nfs/dbraw/zinc/17/65/11/346176511.db2.gz	FJWKGRWSIFZTLE-ZCFIWIBFSA-N	0	0	157.194	0.550	10	30		ACEERN
CNC(=NN)c1cc(C)cc(C)n1	307674821	346176540	/nfs/dbraw/zinc/17/65/40/346176540.db2.gz	DPHTVRHOUBHBFK-UHFFFAOYSA-N	0	0	178.239	0.538	10	30		ACEERN
N#CCNc1ncc([N+](=O)[O-])cn1	307676460	346177154	/nfs/dbraw/zinc/17/71/54/346177154.db2.gz	HKAKEVMUGOLOKD-UHFFFAOYSA-N	0	0	179.139	0.320	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC[C@H](O)C1	307676933	346177170	/nfs/dbraw/zinc/17/71/70/346177170.db2.gz	IHWGPVMFVMUJPT-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
C#CCNC(=S)N(C)CC	307676895	346177233	/nfs/dbraw/zinc/17/72/33/346177233.db2.gz	IELICOJOSPQOGW-UHFFFAOYSA-N	0	0	156.254	0.446	10	30		ACEERN
C#C[C@@H](C)N(C)c1nccnc1N	307676632	346177246	/nfs/dbraw/zinc/17/72/46/346177246.db2.gz	HRTKAVKNHQGOIL-SSDOTTSWSA-N	0	0	176.223	0.517	10	30		ACEERN
N#CCNCCF	307676404	346177471	/nfs/dbraw/zinc/17/74/71/346177471.db2.gz	HGRWNOGTAZNYOU-UHFFFAOYSA-N	0	0	102.112	0.069	10	30		ACEERN
CC#CCn1cc(C(N)=O)cn1	307676732	346177314	/nfs/dbraw/zinc/17/73/14/346177314.db2.gz	HXVXALZBPHRDFI-UHFFFAOYSA-N	0	0	163.180	0.005	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC[C@@H](O)C1	307676932	346177360	/nfs/dbraw/zinc/17/73/60/346177360.db2.gz	IHWGPVMFVMUJPT-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
C#C[C@H](C)N(C)c1nccnc1N	307676633	346177474	/nfs/dbraw/zinc/17/74/74/346177474.db2.gz	HRTKAVKNHQGOIL-ZETCQYMHSA-N	0	0	176.223	0.517	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CC[C@H](O)C1	307676931	346177481	/nfs/dbraw/zinc/17/74/81/346177481.db2.gz	IHWGPVMFVMUJPT-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
O=C(CC[C@H]1CCC[NH2+]1)NO	307677884	346177853	/nfs/dbraw/zinc/17/78/53/346177853.db2.gz	MUDGNYKQBVCGHC-ZCFIWIBFSA-N	0	0	158.201	0.024	10	30		ACEERN
COc1ncc(C#CC[NH3+])s1	307677298	346177911	/nfs/dbraw/zinc/17/79/11/346177911.db2.gz	LCKTXPQCYSEMBX-UHFFFAOYSA-N	0	0	168.221	0.462	10	30		ACEERN
O=C(CC[C@@H]1CCC[NH2+]1)NO	307677883	346178037	/nfs/dbraw/zinc/17/80/37/346178037.db2.gz	MUDGNYKQBVCGHC-LURJTMIESA-N	0	0	158.201	0.024	10	30		ACEERN
CCCN(CC#N)OC	307678565	346178292	/nfs/dbraw/zinc/17/82/92/346178292.db2.gz	OPFRGKOTFQDRNR-UHFFFAOYSA-N	0	0	128.175	0.783	10	30		ACEERN
CCN(C)NC1=CC(=O)CN1	307678043	346178312	/nfs/dbraw/zinc/17/83/12/346178312.db2.gz	JXPRJFCHCGZCNH-UHFFFAOYSA-N	0	0	155.201	0.297	10	30		ACEERN
CN(O)C(=O)c1ccnc(F)c1	307678414	346178365	/nfs/dbraw/zinc/17/83/65/346178365.db2.gz	OFAWIHQSYCLFLA-UHFFFAOYSA-N	0	0	170.143	0.682	10	30		ACEERN
C[C@@H](O)C(=O)N[C@@H]1CC[C@@H](C#N)C1	307680620	346179292	/nfs/dbraw/zinc/17/92/92/346179292.db2.gz	OSMOCOTYVXHZDO-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@H]1C1CC1	307680411	346179333	/nfs/dbraw/zinc/17/93/33/346179333.db2.gz	OHGGUNOHURSSFE-IUCAKERBSA-N	0	0	163.220	0.924	10	30		ACEERN
C#CCCNC(=O)Nc1nncs1	307680658	346179379	/nfs/dbraw/zinc/17/93/79/346179379.db2.gz	OVJQFZVSWNFEKW-UHFFFAOYSA-N	0	0	196.235	0.683	10	30		ACEERN
C[C@@H](O)C(=O)N[C@H]1CC[C@@H](C#N)C1	307680623	346179381	/nfs/dbraw/zinc/17/93/81/346179381.db2.gz	OSMOCOTYVXHZDO-PRJMDXOYSA-N	0	0	182.223	0.176	10	30		ACEERN
CC#CC(=O)N[C@@H]1C[C@@H]1C1CC1	307680413	346179384	/nfs/dbraw/zinc/17/93/84/346179384.db2.gz	OHGGUNOHURSSFE-RKDXNWHRSA-N	0	0	163.220	0.924	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H]1C1CC1	307680408	346179393	/nfs/dbraw/zinc/17/93/93/346179393.db2.gz	OHGGUNOHURSSFE-BDAKNGLRSA-N	0	0	163.220	0.924	10	30		ACEERN
CC(C)(C#N)c1ccc2nnnn2n1	307680953	346179705	/nfs/dbraw/zinc/17/97/05/346179705.db2.gz	PIIWLBTXQKCUTF-UHFFFAOYSA-N	0	0	188.194	0.320	10	30		ACEERN
C[C@H]1CNC(=O)N(CCC#N)C1=O	307683070	346180756	/nfs/dbraw/zinc/18/07/56/346180756.db2.gz	GNZKFHPBTNZPCQ-LURJTMIESA-N	0	0	181.195	0.088	10	30		ACEERN
C[C@@H]1CNC(=O)N(CCC#N)C1=O	307683073	346180838	/nfs/dbraw/zinc/18/08/38/346180838.db2.gz	GNZKFHPBTNZPCQ-ZCFIWIBFSA-N	0	0	181.195	0.088	10	30		ACEERN
CC[C@H](S)C(=O)N1CCC1	307682642	346180914	/nfs/dbraw/zinc/18/09/14/346180914.db2.gz	RXEPPLAZCKAEPI-LURJTMIESA-N	0	0	159.254	0.927	10	30		ACEERN
CC[C@@H](S)C(=O)N1CCC1	307682643	346181003	/nfs/dbraw/zinc/18/10/03/346181003.db2.gz	RXEPPLAZCKAEPI-ZCFIWIBFSA-N	0	0	159.254	0.927	10	30		ACEERN
CS[C@@H](C)C(=O)NCC#N	307683749	346181273	/nfs/dbraw/zinc/18/12/73/346181273.db2.gz	HVSZOODIGQXAPX-YFKPBYRVSA-N	0	0	158.226	0.378	10	30		ACEERN
Cc1ccnc([C@]2(C#N)CCOC2)n1	307683671	346181384	/nfs/dbraw/zinc/18/13/84/346181384.db2.gz	UUGGDZLYLGXZLK-JTQLQIEISA-N	0	0	189.218	0.967	10	30		ACEERN
CN(C)C(=O)c1c[nH]c(C#N)c1	307683730	346181495	/nfs/dbraw/zinc/18/14/95/346181495.db2.gz	HTYGFYBAQFIQDB-UHFFFAOYSA-N	0	0	163.180	0.588	10	30		ACEERN
CN(C#N)C(=O)CCCC#N	307683336	346181572	/nfs/dbraw/zinc/18/15/72/346181572.db2.gz	GYMNBXUMELDZKA-UHFFFAOYSA-N	0	0	151.169	0.620	10	30		ACEERN
CS[C@H](C)C(=O)NCC#N	307683748	346181581	/nfs/dbraw/zinc/18/15/81/346181581.db2.gz	HVSZOODIGQXAPX-RXMQYKEDSA-N	0	0	158.226	0.378	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC1(C)C	307684329	346181987	/nfs/dbraw/zinc/18/19/87/346181987.db2.gz	VTDUPCMXLYCFIZ-SSDOTTSWSA-N	0	0	166.224	0.717	10	30		ACEERN
Cc1cc(C(=O)NO)cc(=O)[nH]1	307684623	346182020	/nfs/dbraw/zinc/18/20/20/346182020.db2.gz	JCNULWYOOAVILP-UHFFFAOYSA-N	0	0	168.152	0.215	10	30		ACEERN
N#C[C@@H]1CCN(C(N)=O)CC1(F)F	307684206	346182051	/nfs/dbraw/zinc/18/20/51/346182051.db2.gz	VLJZTTGDPWDCIM-YFKPBYRVSA-N	0	0	189.165	0.546	10	30		ACEERN
O=c1[nH]ncn1N=Cc1ccoc1	307684738	346182068	/nfs/dbraw/zinc/18/20/68/346182068.db2.gz	WJMUMKCBXDSGTG-YCRREMRBSA-N	0	0	178.151	0.047	10	30		ACEERN
N#C[C@H]1CCN(C(N)=O)CC1(F)F	307684205	346182214	/nfs/dbraw/zinc/18/22/14/346182214.db2.gz	VLJZTTGDPWDCIM-RXMQYKEDSA-N	0	0	189.165	0.546	10	30		ACEERN
CN(CC#N)Cc1nc(C#N)cs1	307685324	346182502	/nfs/dbraw/zinc/18/25/02/346182502.db2.gz	YHQSCKCLIUCBPM-UHFFFAOYSA-N	0	0	192.247	0.970	10	30		ACEERN
C#CCNC(=O)/C=C/C(C)C	307684948	346182693	/nfs/dbraw/zinc/18/26/93/346182693.db2.gz	WZNYWNGPXSXBBI-AATRIKPKSA-N	0	0	151.209	0.948	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]2OCCC[C@H]21	307686268	346182932	/nfs/dbraw/zinc/18/29/32/346182932.db2.gz	CSVANDMQVCPDJQ-YIZRAAEISA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]2OCCC[C@@H]12	307686262	346182960	/nfs/dbraw/zinc/18/29/60/346182960.db2.gz	CSVANDMQVCPDJQ-DJLDLDEBSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]2OCCC[C@H]12	307686266	346183000	/nfs/dbraw/zinc/18/30/00/346183000.db2.gz	CSVANDMQVCPDJQ-IWSPIJDZSA-N	0	0	179.219	0.303	10	30		ACEERN
Cc1nccc(CN(C)CC#N)n1	307685949	346183004	/nfs/dbraw/zinc/18/30/04/346183004.db2.gz	APHAIVJFXFCBKB-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H]2OCCC[C@@H]21	307686264	346183047	/nfs/dbraw/zinc/18/30/47/346183047.db2.gz	CSVANDMQVCPDJQ-HLTSFMKQSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC[C@@H](O)[C@@]1(OC)CCOC1	307688045	346184474	/nfs/dbraw/zinc/18/44/74/346184474.db2.gz	FXZSYFFHOFSRMF-RKDXNWHRSA-N	0	0	170.208	0.176	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCOC1	307687438	346183755	/nfs/dbraw/zinc/18/37/55/346183755.db2.gz	DWBHTDQCOWUBOG-QMMMGPOBSA-N	0	0	167.208	0.162	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCOC1	307687436	346183788	/nfs/dbraw/zinc/18/37/88/346183788.db2.gz	DWBHTDQCOWUBOG-MRVPVSSYSA-N	0	0	167.208	0.162	10	30		ACEERN
C#CC[C@@H](O)[C@]1(OC)CCOC1	307688042	346184317	/nfs/dbraw/zinc/18/43/17/346184317.db2.gz	FXZSYFFHOFSRMF-BDAKNGLRSA-N	0	0	170.208	0.176	10	30		ACEERN
C[C@H](C#N)CC(=O)NCC#N	307688464	346184327	/nfs/dbraw/zinc/18/43/27/346184327.db2.gz	FLJNGLHPFQTWIY-LURJTMIESA-N	0	0	151.169	0.176	10	30		ACEERN
C#CC[C@H](O)[C@]1(OC)CCOC1	307688044	346184333	/nfs/dbraw/zinc/18/43/33/346184333.db2.gz	FXZSYFFHOFSRMF-IUCAKERBSA-N	0	0	170.208	0.176	10	30		ACEERN
COC[C@@](C)(C#N)C(C)=O	307688525	346184345	/nfs/dbraw/zinc/18/43/45/346184345.db2.gz	HMWKSUHWGUHWEX-SSDOTTSWSA-N	0	0	141.170	0.752	10	30		ACEERN
C[C@@H](C#N)CC(=O)NCC#N	307688466	346184355	/nfs/dbraw/zinc/18/43/55/346184355.db2.gz	FLJNGLHPFQTWIY-ZCFIWIBFSA-N	0	0	151.169	0.176	10	30		ACEERN
CC#CC(=O)NCc1nnc(C)s1	307688368	346184489	/nfs/dbraw/zinc/18/44/89/346184489.db2.gz	FHZKCNVHWXWFSX-UHFFFAOYSA-N	0	0	195.247	0.486	10	30		ACEERN
COC[C@](C)(C#N)C(C)=O	307688526	346184533	/nfs/dbraw/zinc/18/45/33/346184533.db2.gz	HMWKSUHWGUHWEX-ZETCQYMHSA-N	0	0	141.170	0.752	10	30		ACEERN
C#CC[C@H](O)[C@@]1(OC)CCOC1	307688043	346184662	/nfs/dbraw/zinc/18/46/62/346184662.db2.gz	FXZSYFFHOFSRMF-DTWKUNHWSA-N	0	0	170.208	0.176	10	30		ACEERN
C#CC(=O)N1CCC(=O)[C@@H](C)C1	307688673	346184977	/nfs/dbraw/zinc/18/49/77/346184977.db2.gz	MBINQYRXUUTDKU-ZETCQYMHSA-N	0	0	165.192	0.057	10	30		ACEERN
C#CC(=O)N1CCC(=O)[C@H](C)C1	307688671	346185140	/nfs/dbraw/zinc/18/51/40/346185140.db2.gz	MBINQYRXUUTDKU-SSDOTTSWSA-N	0	0	165.192	0.057	10	30		ACEERN
N#CCOC(=O)C1CC(=O)C1	307689859	346185640	/nfs/dbraw/zinc/18/56/40/346185640.db2.gz	HEVMKFDYNKNPHQ-UHFFFAOYSA-N	0	0	153.137	0.032	10	30		ACEERN
C#CC(=O)NCC(F)(F)F	307689776	346185681	/nfs/dbraw/zinc/18/56/81/346185681.db2.gz	HAYLLBKJIUDLNW-UHFFFAOYSA-N	0	0	151.087	0.298	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCC[C@H]1O	307691059	346186041	/nfs/dbraw/zinc/18/60/41/346186041.db2.gz	PIGIHDFFRWYXLW-BIIVOSGPSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCC[C@@H]1O	307691060	346186181	/nfs/dbraw/zinc/18/61/81/346186181.db2.gz	PIGIHDFFRWYXLW-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCC[C@@H]1O	307691061	346186197	/nfs/dbraw/zinc/18/61/97/346186197.db2.gz	PIGIHDFFRWYXLW-RNJXMRFFSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCNC(=O)N[C@H]1[C@H]2CCC[C@H]21	307691123	346186240	/nfs/dbraw/zinc/18/62/40/346186240.db2.gz	INJZDLJNOLAOEE-AYMMMOKOSA-N	0	0	178.235	0.717	10	30		ACEERN
C=CCNc1n[nH]cc1C#N	307691121	346186250	/nfs/dbraw/zinc/18/62/50/346186250.db2.gz	IMZACMVVCAVLGG-UHFFFAOYSA-N	0	0	148.169	0.879	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCC[C@H]1O	307691062	346186255	/nfs/dbraw/zinc/18/62/55/346186255.db2.gz	PIGIHDFFRWYXLW-XLPZGREQSA-N	0	0	182.223	0.176	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@@H]1C	307691364	346186533	/nfs/dbraw/zinc/18/65/33/346186533.db2.gz	IVESWEGYZFKZQH-NKWVEPMBSA-N	0	0	152.197	0.327	10	30		ACEERN
CN/N=C/c1ccc(O)c(O)c1O	307692074	346186656	/nfs/dbraw/zinc/18/66/56/346186656.db2.gz	QXLZTEYFQUBTQC-ONNFQVAWSA-N	0	0	182.179	0.357	10	30		ACEERN
O=C[C@H]1CC[C@@H](c2ccncn2)O1	307692453	346186980	/nfs/dbraw/zinc/18/69/80/346186980.db2.gz	ROMMWLUVRONFDQ-APPZFPTMSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@@H]1CC[C@H](c2ccncn2)O1	307692461	346187008	/nfs/dbraw/zinc/18/70/08/346187008.db2.gz	ROMMWLUVRONFDQ-IONNQARKSA-N	0	0	178.191	0.896	10	30		ACEERN
C#CCNC(=O)c1nc(C)ns1	307692954	346187117	/nfs/dbraw/zinc/18/71/17/346187117.db2.gz	SPJNKOIYJVUKEV-UHFFFAOYSA-N	0	0	181.220	0.210	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307692600	346187159	/nfs/dbraw/zinc/18/71/59/346187159.db2.gz	SSGLOAGWUMVFHV-HXFLIBJXSA-N	0	0	179.219	0.017	10	30		ACEERN
C[C@H](S)C(=O)NCc1cocn1	307692432	346187169	/nfs/dbraw/zinc/18/71/69/346187169.db2.gz	RYQDFJGRSOBHOD-YFKPBYRVSA-N	0	0	186.236	0.609	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	307692601	346187191	/nfs/dbraw/zinc/18/71/91/346187191.db2.gz	SSGLOAGWUMVFHV-RBXMUDONSA-N	0	0	179.219	0.017	10	30		ACEERN
C[C@@H](S)C(=O)NCc1cocn1	307692431	346187250	/nfs/dbraw/zinc/18/72/50/346187250.db2.gz	RYQDFJGRSOBHOD-RXMQYKEDSA-N	0	0	186.236	0.609	10	30		ACEERN
O=C[C@H]1CC[C@H](c2ccncn2)O1	307692465	346187255	/nfs/dbraw/zinc/18/72/55/346187255.db2.gz	ROMMWLUVRONFDQ-VXNVDRBHSA-N	0	0	178.191	0.896	10	30		ACEERN
SCCc1cn[nH]c1	307693310	346187522	/nfs/dbraw/zinc/18/75/22/346187522.db2.gz	TXEZMFSTOGCIKR-UHFFFAOYSA-N	0	0	128.200	0.882	10	30		ACEERN
CO[C@@H](C)[C@H](C)N[C@@H](C)C#N	307694042	346188096	/nfs/dbraw/zinc/18/80/96/346188096.db2.gz	VMOXIKXHZLVISH-FXQIFTODSA-N	0	0	156.229	0.911	10	30		ACEERN
CSC1([C@@H](N)C#N)CC1	307694189	346188139	/nfs/dbraw/zinc/18/81/39/346188139.db2.gz	ZYHZYXLNEYRXFJ-YFKPBYRVSA-N	0	0	142.227	0.733	10	30		ACEERN
CSC1([C@H](N)C#N)CC1	307694188	346188240	/nfs/dbraw/zinc/18/82/40/346188240.db2.gz	ZYHZYXLNEYRXFJ-RXMQYKEDSA-N	0	0	142.227	0.733	10	30		ACEERN
CO[C@@H](C)[C@H](C)N[C@H](C)C#N	307694041	346188352	/nfs/dbraw/zinc/18/83/52/346188352.db2.gz	VMOXIKXHZLVISH-CSMHCCOUSA-N	0	0	156.229	0.911	10	30		ACEERN
CO[C@H](C)[C@H](C)N[C@H](C)C#N	307694043	346188375	/nfs/dbraw/zinc/18/83/75/346188375.db2.gz	VMOXIKXHZLVISH-GJMOJQLCSA-N	0	0	156.229	0.911	10	30		ACEERN
CO[C@H](C)[C@H](C)N[C@@H](C)C#N	307694040	346188517	/nfs/dbraw/zinc/18/85/17/346188517.db2.gz	VMOXIKXHZLVISH-BIIVOSGPSA-N	0	0	156.229	0.911	10	30		ACEERN
Cc1[nH]nc(C(=O)NCC#N)c1F	307695600	346188864	/nfs/dbraw/zinc/18/88/64/346188864.db2.gz	FPBGSJIVJFQFMB-UHFFFAOYSA-N	0	0	182.158	0.111	10	30		ACEERN
CN(C#N)C(=O)CSCC#N	307695249	346189039	/nfs/dbraw/zinc/18/90/39/346189039.db2.gz	ZZONHMMJAAYZRN-UHFFFAOYSA-N	0	0	169.209	0.183	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cnc[nH]1	307695599	346189092	/nfs/dbraw/zinc/18/90/92/346189092.db2.gz	FOYQEDSSMSPFSP-UHFFFAOYSA-N	0	0	178.195	0.442	10	30		ACEERN
C=CCSCc1nnn(C)n1	307696302	346189426	/nfs/dbraw/zinc/18/94/26/346189426.db2.gz	DCMPWURDJUREKZ-UHFFFAOYSA-N	0	0	170.241	0.629	10	30		ACEERN
C=CCn1nnnc1SCC	307697199	346189858	/nfs/dbraw/zinc/18/98/58/346189858.db2.gz	FZFRBWQXTPVRTG-UHFFFAOYSA-N	0	0	170.241	0.971	10	30		ACEERN
Cc1ncc(C#N)c(NCCO)n1	307697240	346190004	/nfs/dbraw/zinc/19/00/04/346190004.db2.gz	GDNFJQQYQGOMBF-UHFFFAOYSA-N	0	0	178.195	0.061	10	30		ACEERN
C#CCNc1ccncc1C#N	307698112	346190770	/nfs/dbraw/zinc/19/07/70/346190770.db2.gz	MSEYTBUDMRTVOQ-UHFFFAOYSA-N	0	0	157.176	0.998	10	30		ACEERN
CC(C)(C#N)NC(=O)C1COC1	307697753	346190630	/nfs/dbraw/zinc/19/06/30/346190630.db2.gz	MHTLTIDLSXUCGI-UHFFFAOYSA-N	0	0	168.196	0.051	10	30		ACEERN
N#CCCCC(=O)N1CCC1	307697597	346190777	/nfs/dbraw/zinc/19/07/77/346190777.db2.gz	GQPDPXDTMCZQCN-UHFFFAOYSA-N	0	0	152.197	0.913	10	30		ACEERN
C[C@@H]1COCC[C@]1(O)CCC=O	307699246	346190935	/nfs/dbraw/zinc/19/09/35/346190935.db2.gz	OKFGFKGDRMCEOH-RKDXNWHRSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@H]1COCC[C@@]1(O)CCC=O	307699245	346190951	/nfs/dbraw/zinc/19/09/51/346190951.db2.gz	OKFGFKGDRMCEOH-IUCAKERBSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@H]1COCC[C@]1(O)CCC=O	307699244	346191078	/nfs/dbraw/zinc/19/10/78/346191078.db2.gz	OKFGFKGDRMCEOH-DTWKUNHWSA-N	0	0	172.224	0.753	10	30		ACEERN
C[C@@H]1COCC[C@@]1(O)CCC=O	307699243	346191176	/nfs/dbraw/zinc/19/11/76/346191176.db2.gz	OKFGFKGDRMCEOH-BDAKNGLRSA-N	0	0	172.224	0.753	10	30		ACEERN
COC[C@H]1CC[C@H](C=O)O1	307701341	346192174	/nfs/dbraw/zinc/19/21/74/346192174.db2.gz	NIOIHGGIFBEYOP-RNFRBKRXSA-N	0	0	144.170	0.379	10	30		ACEERN
COC[C@H]1CC[C@@H](C=O)O1	307701340	346192198	/nfs/dbraw/zinc/19/21/98/346192198.db2.gz	NIOIHGGIFBEYOP-NKWVEPMBSA-N	0	0	144.170	0.379	10	30		ACEERN
CC(C)(C)NC(=O)NC(=O)CS	307701694	346192247	/nfs/dbraw/zinc/19/22/47/346192247.db2.gz	SLQQBXQLXSHJGS-UHFFFAOYSA-N	0	0	190.268	0.541	10	30		ACEERN
COC[C@@H]1CC[C@@H](C=O)O1	307701338	346192270	/nfs/dbraw/zinc/19/22/70/346192270.db2.gz	NIOIHGGIFBEYOP-BQBZGAKWSA-N	0	0	144.170	0.379	10	30		ACEERN
COC[C@@H]1CC[C@H](C=O)O1	307701343	346192310	/nfs/dbraw/zinc/19/23/10/346192310.db2.gz	NIOIHGGIFBEYOP-RQJHMYQMSA-N	0	0	144.170	0.379	10	30		ACEERN
CC(C)/C=C/C(=O)NCC#N	307701535	346192352	/nfs/dbraw/zinc/19/23/52/346192352.db2.gz	SAMLDHKRNSXNLF-ONEGZZNKSA-N	0	0	152.197	0.838	10	30		ACEERN
NC(=O)CC#Cc1ccccc1	307701046	346192446	/nfs/dbraw/zinc/19/24/46/346192446.db2.gz	MOPMQRLFYLLDRM-UHFFFAOYSA-N	0	0	159.188	0.914	10	30		ACEERN
C=C([C@@H](C)NN)C(F)(F)F	307725828	346205124	/nfs/dbraw/zinc/20/51/24/346205124.db2.gz	BOMQYDWHSQRTFV-SCSAIBSYSA-N	0	0	154.135	0.957	10	30		ACEERN
C#C[C@H](NC(C)=O)[C@@H]1CCOC1	307702310	346192945	/nfs/dbraw/zinc/19/29/45/346192945.db2.gz	TZRLSHBVNMZOQB-BDAKNGLRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@@H](NC(C)=O)[C@@H]1CCOC1	307702313	346192914	/nfs/dbraw/zinc/19/29/14/346192914.db2.gz	TZRLSHBVNMZOQB-RKDXNWHRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@@H](NC(C)=O)[C@H]1CCOC1	307702311	346192949	/nfs/dbraw/zinc/19/29/49/346192949.db2.gz	TZRLSHBVNMZOQB-DTWKUNHWSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@H](NC(C)=O)[C@H]1CCOC1	307702312	346193019	/nfs/dbraw/zinc/19/30/19/346193019.db2.gz	TZRLSHBVNMZOQB-IUCAKERBSA-N	0	0	167.208	0.161	10	30		ACEERN
N#CCC(=O)Nc1cc(Cl)[nH]n1	307705332	346193933	/nfs/dbraw/zinc/19/39/33/346193933.db2.gz	YFUCTWBBCYGVGL-UHFFFAOYSA-N	0	0	184.586	0.915	10	30		ACEERN
N#CCNC(=O)C1=CCC1	307706453	346194571	/nfs/dbraw/zinc/19/45/71/346194571.db2.gz	ZTVQLXXEWCUSRY-UHFFFAOYSA-N	0	0	136.154	0.346	10	30		ACEERN
C[C@@H](C=O)Cc1ncnn1C	307706639	346194583	/nfs/dbraw/zinc/19/45/83/346194583.db2.gz	GCBUCFGSSURZNT-ZCFIWIBFSA-N	0	0	153.185	0.193	10	30		ACEERN
COCC#CCN1CCC(=O)CC1	307706064	346194613	/nfs/dbraw/zinc/19/46/13/346194613.db2.gz	ZJOGREGJEUDQBL-UHFFFAOYSA-N	0	0	181.235	0.301	10	30		ACEERN
CC(C)NC1(C#N)COCCOC1	307705876	346194619	/nfs/dbraw/zinc/19/46/19/346194619.db2.gz	ZFADYXNSPHHHSW-UHFFFAOYSA-N	0	0	184.239	0.294	10	30		ACEERN
N#Cc1cnc(N2CCC2)c(N)c1	307706647	346194622	/nfs/dbraw/zinc/19/46/22/346194622.db2.gz	GDRFCVSGGPGMBM-UHFFFAOYSA-N	0	0	174.207	0.746	10	30		ACEERN
CON=C(N)CC1CC1	307705562	346194673	/nfs/dbraw/zinc/19/46/73/346194673.db2.gz	YPXSNROLLFZVFE-UHFFFAOYSA-N	0	0	128.175	0.705	10	30		ACEERN
C(=N/N1CCOCC1)\c1cc[nH]c1	307706204	346194677	/nfs/dbraw/zinc/19/46/77/346194677.db2.gz	ZNBRWEAOOPMZEA-DHZHZOJOSA-N	0	0	179.223	0.681	10	30		ACEERN
C[C@H](C=O)Cc1ncnn1C	307706638	346194767	/nfs/dbraw/zinc/19/47/67/346194767.db2.gz	GCBUCFGSSURZNT-LURJTMIESA-N	0	0	153.185	0.193	10	30		ACEERN
COC1(C#N)CCN(C(N)=O)CC1	307706640	346194784	/nfs/dbraw/zinc/19/47/84/346194784.db2.gz	GCRDZDCOBINOFO-UHFFFAOYSA-N	0	0	183.211	0.070	10	30		ACEERN
CC#CCNC(=O)CCSC	307705932	346194787	/nfs/dbraw/zinc/19/47/87/346194787.db2.gz	WNZXMVLHOORWHW-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
N#Cc1cnc(N2CC(F)C2)cn1	307706861	346194809	/nfs/dbraw/zinc/19/48/09/346194809.db2.gz	GGFWCYGZQGGNTA-UHFFFAOYSA-N	0	0	178.170	0.506	10	30		ACEERN
CO[C@@H](C)CN(C)CC=O	307707474	346195186	/nfs/dbraw/zinc/19/51/86/346195186.db2.gz	HLORXCZSLQKFTC-ZETCQYMHSA-N	0	0	145.202	0.152	10	30		ACEERN
CO[C@H](C)CN(C)CC=O	307707472	346195588	/nfs/dbraw/zinc/19/55/88/346195588.db2.gz	HLORXCZSLQKFTC-SSDOTTSWSA-N	0	0	145.202	0.152	10	30		ACEERN
C=C(C)CNC(=S)NOC	307708879	346195780	/nfs/dbraw/zinc/19/57/80/346195780.db2.gz	KNXYZPDPOMRMLK-UHFFFAOYSA-N	0	0	160.242	0.588	10	30		ACEERN
C#CC(=O)NC[C@H](O)C(C)(C)C	307743724	346213887	/nfs/dbraw/zinc/21/38/87/346213887.db2.gz	MSBRDEFDUMMZJO-ZETCQYMHSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CCNC(=O)Nc1cnoc1C	307709483	346196430	/nfs/dbraw/zinc/19/64/30/346196430.db2.gz	MMGOKHAKROWROJ-UHFFFAOYSA-N	0	0	179.179	0.738	10	30		ACEERN
CC#CC(=O)NC1CC(OC)C1	307711116	346197183	/nfs/dbraw/zinc/19/71/83/346197183.db2.gz	SCLQKKAKJZIIRG-UHFFFAOYSA-N	0	0	167.208	0.303	10	30		ACEERN
Cc1n[nH]c(C)c1C(=O)NO	307711228	346197259	/nfs/dbraw/zinc/19/72/59/346197259.db2.gz	SNKFFIJQHHECLB-UHFFFAOYSA-N	0	0	155.157	0.146	10	30		ACEERN
Cc1nnc(NCC#N)nc1C	307711082	346197319	/nfs/dbraw/zinc/19/73/19/346197319.db2.gz	RYEJNZPPMKDLFY-UHFFFAOYSA-N	0	0	163.184	0.424	10	30		ACEERN
C#CCNC(=O)c1c(C)ncn1C	307711206	346197408	/nfs/dbraw/zinc/19/74/08/346197408.db2.gz	SKTJWSTZBQCTBD-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
N#CCCN1CC(F)(F)C[C@@H]1CO	307712483	346197725	/nfs/dbraw/zinc/19/77/25/346197725.db2.gz	XEKSVJMWKGVGAU-SSDOTTSWSA-N	0	0	190.193	0.602	10	30		ACEERN
N#CCCN1CC(F)(F)C[C@H]1CO	307712484	346198044	/nfs/dbraw/zinc/19/80/44/346198044.db2.gz	XEKSVJMWKGVGAU-ZETCQYMHSA-N	0	0	190.193	0.602	10	30		ACEERN
CCc1cc(NCC#N)ncn1	307712760	346198271	/nfs/dbraw/zinc/19/82/71/346198271.db2.gz	XZOVTERBTXVRHN-UHFFFAOYSA-N	0	0	162.196	0.974	10	30		ACEERN
C=CC(=O)Cn1cc(C)cn1	307714400	346198867	/nfs/dbraw/zinc/19/88/67/346198867.db2.gz	FEYIXUAPKCFFLR-UHFFFAOYSA-N	0	0	150.181	0.947	10	30		ACEERN
CC#CC(=O)N[C@@H](C)COC	307713669	346198920	/nfs/dbraw/zinc/19/89/20/346198920.db2.gz	CHDVRJWDSPWVSX-ZETCQYMHSA-N	0	0	155.197	0.161	10	30		ACEERN
CN[C@]1(C#N)COC(C)(C)C1	307714595	346199158	/nfs/dbraw/zinc/19/91/58/346199158.db2.gz	FKLUSQNYBJMRKE-MRVPVSSYSA-N	0	0	154.213	0.667	10	30		ACEERN
C#C[C@H](NC(C)=O)[C@H]1CCCO1	307714551	346199207	/nfs/dbraw/zinc/19/92/07/346199207.db2.gz	DPUMCBLTLNVILD-DTWKUNHWSA-N	0	0	167.208	0.303	10	30		ACEERN
CC(=NO)c1cc[nH]n1	307770008	346228590	/nfs/dbraw/zinc/22/85/90/346228590.db2.gz	BHVNLJSTCFLIAI-UHFFFAOYSA-N	0	0	125.131	0.608	10	30		ACEERN
C#C[C@H](NC(C)=O)[C@@H]1CCCO1	307714552	346199238	/nfs/dbraw/zinc/19/92/38/346199238.db2.gz	DPUMCBLTLNVILD-IUCAKERBSA-N	0	0	167.208	0.303	10	30		ACEERN
CN[C@@]1(C#N)COC(C)(C)C1	307714596	346199361	/nfs/dbraw/zinc/19/93/61/346199361.db2.gz	FKLUSQNYBJMRKE-QMMMGPOBSA-N	0	0	154.213	0.667	10	30		ACEERN
C#C[C@@H](NC(C)=O)[C@H]1CCCO1	307714553	346199372	/nfs/dbraw/zinc/19/93/72/346199372.db2.gz	DPUMCBLTLNVILD-RKDXNWHRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)NCc1ncc(Cl)n1C	307715769	346199730	/nfs/dbraw/zinc/19/97/30/346199730.db2.gz	GNVGTRKNAUJUQE-UHFFFAOYSA-N	0	0	197.625	0.323	10	30		ACEERN
O=C[C@H]1CC[C@@]2(CCCOC2)O1	307716662	346200162	/nfs/dbraw/zinc/20/01/62/346200162.db2.gz	KXRXKQOUZVFIHJ-RKDXNWHRSA-N	0	0	170.208	0.914	10	30		ACEERN
O=C[C@@H]1CC[C@]2(CCCOC2)O1	307716661	346200287	/nfs/dbraw/zinc/20/02/87/346200287.db2.gz	KXRXKQOUZVFIHJ-IUCAKERBSA-N	0	0	170.208	0.914	10	30		ACEERN
O=C[C@H]1CC[C@]2(CCCOC2)O1	307716658	346200363	/nfs/dbraw/zinc/20/03/63/346200363.db2.gz	KXRXKQOUZVFIHJ-BDAKNGLRSA-N	0	0	170.208	0.914	10	30		ACEERN
O=C[C@@H]1CC[C@@]2(CCCOC2)O1	307716660	346200380	/nfs/dbraw/zinc/20/03/80/346200380.db2.gz	KXRXKQOUZVFIHJ-DTWKUNHWSA-N	0	0	170.208	0.914	10	30		ACEERN
Cc1ocnc1CNCC#N	307718717	346200688	/nfs/dbraw/zinc/20/06/88/346200688.db2.gz	PUAOALNIYDFGKB-UHFFFAOYSA-N	0	0	151.169	0.596	10	30		ACEERN
N#C[C@@]1(NC(=O)C(F)F)CCOC1	307718003	346200782	/nfs/dbraw/zinc/20/07/82/346200782.db2.gz	KPWFCSWCKXPTFX-ZETCQYMHSA-N	0	0	190.149	0.050	10	30		ACEERN
CN(O)C(=O)c1ccc(N)cc1	307720990	346202223	/nfs/dbraw/zinc/20/22/23/346202223.db2.gz	VIWXHPMQPDSOCG-UHFFFAOYSA-N	0	0	166.180	0.730	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1cocn1	307720801	346202230	/nfs/dbraw/zinc/20/22/30/346202230.db2.gz	PLNMDOZNHIFLJQ-LURJTMIESA-N	0	0	179.179	0.818	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1cocn1	307720802	346202245	/nfs/dbraw/zinc/20/22/45/346202245.db2.gz	PLNMDOZNHIFLJQ-ZCFIWIBFSA-N	0	0	179.179	0.818	10	30		ACEERN
O=C(CS)NCc1cnns1	307721488	346202337	/nfs/dbraw/zinc/20/23/37/346202337.db2.gz	QQNSBJNKEVCIKG-UHFFFAOYSA-N	0	0	189.265	0.084	10	30		ACEERN
N/N=C/c1cc(O)cc(F)c1	307721235	346202371	/nfs/dbraw/zinc/20/23/71/346202371.db2.gz	QCJAGZPJNWNYPQ-ONNFQVAWSA-N	0	0	154.144	0.824	10	30		ACEERN
C=C(C[NH+]1CC=CC1)C(=O)[O-]	307722155	346203198	/nfs/dbraw/zinc/20/31/98/346203198.db2.gz	YBKCQDFMSBOSHY-UHFFFAOYSA-N	0	0	153.181	0.499	10	30		ACEERN
c1nc(N=NC2CCC2)n[nH]1	307723236	346203549	/nfs/dbraw/zinc/20/35/49/346203549.db2.gz	UMIOTILASOCCBA-UHFFFAOYSA-N	0	0	151.173	0.757	10	30		ACEERN
C#CC[C@H](C)N1C(=O)N[C@@H](C)C1=O	307723570	346203554	/nfs/dbraw/zinc/20/35/54/346203554.db2.gz	VMAZOVNYTPZASE-BQBZGAKWSA-N	0	0	180.207	0.339	10	30		ACEERN
C#CC[C@@H](C)N1C(=O)N[C@@H](C)C1=O	307723571	346203756	/nfs/dbraw/zinc/20/37/56/346203756.db2.gz	VMAZOVNYTPZASE-RQJHMYQMSA-N	0	0	180.207	0.339	10	30		ACEERN
CC(=O)C(C)(C#N)C(C)=O	307724976	346204552	/nfs/dbraw/zinc/20/45/52/346204552.db2.gz	BEZOUAOURCCVJR-UHFFFAOYSA-N	0	0	139.154	0.694	10	30		ACEERN
C#CCOC(=O)NC1CC1	307725034	346204567	/nfs/dbraw/zinc/20/45/67/346204567.db2.gz	BHZNRKSQWLVXEL-UHFFFAOYSA-N	0	0	139.154	0.508	10	30		ACEERN
C=C(Cl)Cn1nc(N)sc1=O	307724838	346204576	/nfs/dbraw/zinc/20/45/76/346204576.db2.gz	ZQCYYSBYSAOOFF-UHFFFAOYSA-N	0	0	191.643	0.640	10	30		ACEERN
CCC(N)=[NH+]O[C@@H]1CCOC1	307724945	346204611	/nfs/dbraw/zinc/20/46/11/346204611.db2.gz	ZZDFEEVMYQYEEJ-ZCFIWIBFSA-N	0	0	158.201	0.474	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@@H]1CCCO1	307725039	346204677	/nfs/dbraw/zinc/20/46/77/346204677.db2.gz	BIZWROHDXPVKSC-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CC(=O)N[C@H](C)[C@H]1CCCO1	307725040	346204713	/nfs/dbraw/zinc/20/47/13/346204713.db2.gz	BIZWROHDXPVKSC-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@H](C)CCC	307725600	346204737	/nfs/dbraw/zinc/20/47/37/346204737.db2.gz	BBRHKKFYHRDOIC-SSDOTTSWSA-N	0	0	139.198	0.924	10	30		ACEERN
CCC(N)=[NH+]O[C@H]1CCOC1	307724944	346204746	/nfs/dbraw/zinc/20/47/46/346204746.db2.gz	ZZDFEEVMYQYEEJ-LURJTMIESA-N	0	0	158.201	0.474	10	30		ACEERN
CC#CC(=O)N[C@H](C)[C@@H]1CCCO1	307725037	346204771	/nfs/dbraw/zinc/20/47/71/346204771.db2.gz	BIZWROHDXPVKSC-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)N[C@@H](C)CCC	307725601	346204779	/nfs/dbraw/zinc/20/47/79/346204779.db2.gz	BBRHKKFYHRDOIC-ZETCQYMHSA-N	0	0	139.198	0.924	10	30		ACEERN
C[C@@](O)(CC=O)C1(C#N)CC1	307726275	346205004	/nfs/dbraw/zinc/20/50/04/346205004.db2.gz	CBXZGLDHMOUAOJ-SSDOTTSWSA-N	0	0	153.181	0.630	10	30		ACEERN
C[C@H](S)C(=O)NCCF	307726160	346205074	/nfs/dbraw/zinc/20/50/74/346205074.db2.gz	BTVXANMKYISOCG-BYPYZUCNSA-N	0	0	151.206	0.390	10	30		ACEERN
CN(C)C(=O)N[C@]1(C#N)CC1(C)C	307725788	346205121	/nfs/dbraw/zinc/20/51/21/346205121.db2.gz	BLKYWQQRXHOEMN-VIFPVBQESA-N	0	0	181.239	0.950	10	30		ACEERN
CN(C)C(=O)N[C@@]1(C#N)CC1(C)C	307725787	346205145	/nfs/dbraw/zinc/20/51/45/346205145.db2.gz	BLKYWQQRXHOEMN-SECBINFHSA-N	0	0	181.239	0.950	10	30		ACEERN
C=C([C@H](C)NN)C(F)(F)F	307725827	346205188	/nfs/dbraw/zinc/20/51/88/346205188.db2.gz	BOMQYDWHSQRTFV-BYPYZUCNSA-N	0	0	154.135	0.957	10	30		ACEERN
C[C@@H](S)C(=O)NCCF	307726161	346205283	/nfs/dbraw/zinc/20/52/83/346205283.db2.gz	BTVXANMKYISOCG-SCSAIBSYSA-N	0	0	151.206	0.390	10	30		ACEERN
C[C@](O)(CC=O)C1(C#N)CC1	307726277	346205291	/nfs/dbraw/zinc/20/52/91/346205291.db2.gz	CBXZGLDHMOUAOJ-ZETCQYMHSA-N	0	0	153.181	0.630	10	30		ACEERN
CN(CC#N)CC1(CO)CC1	307727828	346206232	/nfs/dbraw/zinc/20/62/32/346206232.db2.gz	GGSGQKRBZLGYQO-UHFFFAOYSA-N	0	0	154.213	0.214	10	30		ACEERN
N#CC1(CC(N)=O)CC1	307729430	346206751	/nfs/dbraw/zinc/20/67/51/346206751.db2.gz	HCQVJCPQRTYCEW-UHFFFAOYSA-N	0	0	124.143	0.166	10	30		ACEERN
N#Cc1cncnc1NCCF	307728665	346207020	/nfs/dbraw/zinc/20/70/20/346207020.db2.gz	FHCDQDMKOJKPKY-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
CC#CCNC(=O)Nc1cocn1	307728764	346207026	/nfs/dbraw/zinc/20/70/26/346207026.db2.gz	FMIUMFDLJWXIIJ-UHFFFAOYSA-N	0	0	179.179	0.819	10	30		ACEERN
C#CCn1cnc2[nH]ccc2c1=O	307729703	346207515	/nfs/dbraw/zinc/20/75/15/346207515.db2.gz	JMTCGNNFWMQMHX-UHFFFAOYSA-N	0	0	173.175	0.358	10	30		ACEERN
N#Cc1ccnc(NC(N)=O)c1	307731173	346207934	/nfs/dbraw/zinc/20/79/34/346207934.db2.gz	MJTKJNUTVVHILO-UHFFFAOYSA-N	0	0	162.152	0.444	10	30		ACEERN
CSCCn1cncc(C#N)c1=O	307731365	346207966	/nfs/dbraw/zinc/20/79/66/346207966.db2.gz	JXOHCWWFARBRQQ-UHFFFAOYSA-N	0	0	195.247	0.478	10	30		ACEERN
CNC(=O)[C@@H](C#N)CC1CC1	307731162	346207973	/nfs/dbraw/zinc/20/79/73/346207973.db2.gz	JKFSELRSQQJLOK-SSDOTTSWSA-N	0	0	152.197	0.672	10	30		ACEERN
CNC(=O)[C@H](C#N)CC1CC1	307731164	346208290	/nfs/dbraw/zinc/20/82/90/346208290.db2.gz	JKFSELRSQQJLOK-ZETCQYMHSA-N	0	0	152.197	0.672	10	30		ACEERN
Cc1nccc(C(C#N)C#N)n1	307733127	346209805	/nfs/dbraw/zinc/20/98/05/346209805.db2.gz	RDLJHPILLLJSEX-UHFFFAOYSA-N	0	0	158.164	0.916	10	30		ACEERN
N#CCNCc1csnn1	307734043	346210057	/nfs/dbraw/zinc/21/00/57/346210057.db2.gz	UKTPDKIHRVLJDF-UHFFFAOYSA-N	0	0	154.198	0.151	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@H](C)CO	307734614	346210316	/nfs/dbraw/zinc/21/03/16/346210316.db2.gz	VYHXTZHXDUCBRD-HTRCEHHLSA-N	0	0	155.197	0.734	10	30		ACEERN
CC(=O)[C@@](C)(C#N)[C@H](C)CO	307734751	346210341	/nfs/dbraw/zinc/21/03/41/346210341.db2.gz	VYHXTZHXDUCBRD-SVRRBLITSA-N	0	0	155.197	0.734	10	30		ACEERN
CC(=O)[C@@](C)(C#N)[C@@H](C)CO	307734752	346210444	/nfs/dbraw/zinc/21/04/44/346210444.db2.gz	VYHXTZHXDUCBRD-XPUUQOCRSA-N	0	0	155.197	0.734	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@@H](C)CO	307734615	346210499	/nfs/dbraw/zinc/21/04/99/346210499.db2.gz	VYHXTZHXDUCBRD-POYBYMJQSA-N	0	0	155.197	0.734	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	307735992	346210945	/nfs/dbraw/zinc/21/09/45/346210945.db2.gz	RHZPISMXUDCNPR-MAUMQABQSA-N	0	0	179.219	0.159	10	30		ACEERN
N#Cc1csc(CNO)n1	307735503	346211026	/nfs/dbraw/zinc/21/10/26/346211026.db2.gz	QOQOMURBYQIXNU-UHFFFAOYSA-N	0	0	155.182	0.494	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H]1[C@H]2CCO[C@H]21	307735990	346211058	/nfs/dbraw/zinc/21/10/58/346211058.db2.gz	RHZPISMXUDCNPR-JQCXWYLXSA-N	0	0	179.219	0.159	10	30		ACEERN
Cc1n[nH]cc1C=Nn1cnnc1	307738646	346212040	/nfs/dbraw/zinc/21/20/40/346212040.db2.gz	XEEFCOWINFFRAB-QDEBKDIKSA-N	0	0	176.183	0.192	10	30		ACEERN
CC(C)(C#N)N1CC[C@@H](C(N)=O)C1	307740698	346212410	/nfs/dbraw/zinc/21/24/10/346212410.db2.gz	HZKJDJUBGZSTTA-SSDOTTSWSA-N	0	0	181.239	0.096	10	30		ACEERN
CC(C)(C#N)N1CC[C@H](C(N)=O)C1	307740699	346212516	/nfs/dbraw/zinc/21/25/16/346212516.db2.gz	HZKJDJUBGZSTTA-ZETCQYMHSA-N	0	0	181.239	0.096	10	30		ACEERN
CN(C)Nc1ccnc(C#N)n1	307742352	346213019	/nfs/dbraw/zinc/21/30/19/346213019.db2.gz	KIVHAWAQUYQRND-UHFFFAOYSA-N	0	0	163.184	0.237	10	30		ACEERN
C=CC(=O)N[C@@H](C#N)CC	307741634	346213079	/nfs/dbraw/zinc/21/30/79/346213079.db2.gz	JGFQWFRLLWGHOI-ZCFIWIBFSA-N	0	0	138.170	0.591	10	30		ACEERN
C=CC(=O)N[C@H](C#N)CC	307741633	346213238	/nfs/dbraw/zinc/21/32/38/346213238.db2.gz	JGFQWFRLLWGHOI-LURJTMIESA-N	0	0	138.170	0.591	10	30		ACEERN
CC#CC(=O)NC1(C)CC1	307743406	346213780	/nfs/dbraw/zinc/21/37/80/346213780.db2.gz	MBZRCFLJMZOLBE-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
C#CC(=O)NC[C@@H](O)C(C)(C)C	307743723	346214031	/nfs/dbraw/zinc/21/40/31/346214031.db2.gz	MSBRDEFDUMMZJO-SSDOTTSWSA-N	0	0	169.224	0.143	10	30		ACEERN
C#CC(=O)NCc1nc(C)c(C)o1	307743261	346214126	/nfs/dbraw/zinc/21/41/26/346214126.db2.gz	LWXKHCMADLRQKI-UHFFFAOYSA-N	0	0	178.191	0.541	10	30		ACEERN
CC#CC(=O)N[C@](C)(C#N)CC	307743865	346214470	/nfs/dbraw/zinc/21/44/70/346214470.db2.gz	NFZVZSOCGXMNAW-VIFPVBQESA-N	0	0	164.208	0.818	10	30		ACEERN
CC#CC(=O)N[C@@](C)(C#N)CC	307743864	346214765	/nfs/dbraw/zinc/21/47/65/346214765.db2.gz	NFZVZSOCGXMNAW-SECBINFHSA-N	0	0	164.208	0.818	10	30		ACEERN
Cc1ccn(CC[C@H]2CO2)c(=O)c1	307744909	346215101	/nfs/dbraw/zinc/21/51/01/346215101.db2.gz	QAEUJIKSFNZSFJ-VIFPVBQESA-N	0	0	179.219	0.946	10	30		ACEERN
CC(C)(C#N)CNC(=O)[C@H]1CCO1	307745163	346215194	/nfs/dbraw/zinc/21/51/94/346215194.db2.gz	QXXGLTLCNPAVDT-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
Cc1ccn(CC[C@@H]2CO2)c(=O)c1	307744908	346215287	/nfs/dbraw/zinc/21/52/87/346215287.db2.gz	QAEUJIKSFNZSFJ-SECBINFHSA-N	0	0	179.219	0.946	10	30		ACEERN
C[C@H]1CC(=O)CC[C@H]1C(=O)NO	307745181	346215298	/nfs/dbraw/zinc/21/52/98/346215298.db2.gz	QZTREEMCDSRPLP-CAHLUQPWSA-N	0	0	171.196	0.497	10	30		ACEERN
C[C@@H]1CC(=O)CC[C@H]1C(=O)NO	307745183	346215359	/nfs/dbraw/zinc/21/53/59/346215359.db2.gz	QZTREEMCDSRPLP-IYSWYEEDSA-N	0	0	171.196	0.497	10	30		ACEERN
C[C@@H]1CC(=O)CC[C@@H]1C(=O)NO	307745184	346215413	/nfs/dbraw/zinc/21/54/13/346215413.db2.gz	QZTREEMCDSRPLP-VDTYLAMSSA-N	0	0	171.196	0.497	10	30		ACEERN
CC(C)(C#N)CNC(=O)[C@@H]1CCO1	307745164	346215420	/nfs/dbraw/zinc/21/54/20/346215420.db2.gz	QXXGLTLCNPAVDT-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
Cc1ncn(CCC#N)c(=O)c1C	307744943	346215436	/nfs/dbraw/zinc/21/54/36/346215436.db2.gz	QBMMLEBLKZTBMU-UHFFFAOYSA-N	0	0	177.207	0.774	10	30		ACEERN
C[C@H]1CC(=O)CC[C@@H]1C(=O)NO	307745182	346215444	/nfs/dbraw/zinc/21/54/44/346215444.db2.gz	QZTREEMCDSRPLP-FSPLSTOPSA-N	0	0	171.196	0.497	10	30		ACEERN
S=C1N=NCN1N=Cc1cc[nH]n1	307745762	346215740	/nfs/dbraw/zinc/21/57/40/346215740.db2.gz	SQVXOWANYSZIMG-YCRREMRBSA-N	0	0	194.223	0.172	10	30		ACEERN
CC#CCN1C(=O)NC2(CC2)C1=O	307745733	346215754	/nfs/dbraw/zinc/21/57/54/346215754.db2.gz	SNSPOWBOIFUKRG-UHFFFAOYSA-N	0	0	178.191	0.094	10	30		ACEERN
Cn1nccc1C(=O)C1=COCC1	307745862	346216110	/nfs/dbraw/zinc/21/61/10/346216110.db2.gz	SYERDOHUWALTPJ-UHFFFAOYSA-N	0	0	178.191	0.907	10	30		ACEERN
C=CCNC(=O)NOC	307746486	346216782	/nfs/dbraw/zinc/21/67/82/346216782.db2.gz	VOCRZOXOHXTXGT-UHFFFAOYSA-N	0	0	130.147	0.033	10	30		ACEERN
CCNC(=O)C(F)(F)C#N	307746929	346216984	/nfs/dbraw/zinc/21/69/84/346216984.db2.gz	WZQCZMVEOPNRPN-UHFFFAOYSA-N	0	0	148.112	0.281	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@H]1C	307748027	346217704	/nfs/dbraw/zinc/21/77/04/346217704.db2.gz	AMUSBZQMRXUNLM-HTQZYQBOSA-N	0	0	166.224	0.717	10	30		ACEERN
C#CCNC(=O)N[C@H]1CC[C@@H]1C	307748030	346217759	/nfs/dbraw/zinc/21/77/59/346217759.db2.gz	AMUSBZQMRXUNLM-YUMQZZPRSA-N	0	0	166.224	0.717	10	30		ACEERN
C#CCNC(=O)N[C@@H]1CC[C@@H]1C	307748028	346217804	/nfs/dbraw/zinc/21/78/04/346217804.db2.gz	AMUSBZQMRXUNLM-JGVFFNPUSA-N	0	0	166.224	0.717	10	30		ACEERN
CC#CC(=O)Nc1nnc(CC)[nH]1	307749070	346218663	/nfs/dbraw/zinc/21/86/63/346218663.db2.gz	FEUZWWIDNPQZQZ-UHFFFAOYSA-N	0	0	178.195	0.329	10	30		ACEERN
CC#CCCn1cnnc1[S@@](C)=O	307749207	346218799	/nfs/dbraw/zinc/21/87/99/346218799.db2.gz	FUDZZHXLTRXHHP-CYBMUJFWSA-N	0	0	197.263	0.429	10	30		ACEERN
CC#CCCn1cnnc1[S@](C)=O	307749208	346218906	/nfs/dbraw/zinc/21/89/06/346218906.db2.gz	FUDZZHXLTRXHHP-ZDUSSCGKSA-N	0	0	197.263	0.429	10	30		ACEERN
CNC(=S)NN=C1CCC1	307749468	346219042	/nfs/dbraw/zinc/21/90/42/346219042.db2.gz	GTZUZHTVMYBGHE-UHFFFAOYSA-N	0	0	157.242	0.620	10	30		ACEERN
C#CCNC(=O)CC1(C)CC1	307749455	346219092	/nfs/dbraw/zinc/21/90/92/346219092.db2.gz	GSWOHRBWXRCAPJ-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C#C[C@@H](C)NC(=S)NC1CC1	307749954	346219482	/nfs/dbraw/zinc/21/94/82/346219482.db2.gz	INEJKHPEJMNNJD-ZCFIWIBFSA-N	0	0	168.265	0.635	10	30		ACEERN
C#C[C@H](C)NC(=S)NC1CC1	307749953	346219612	/nfs/dbraw/zinc/21/96/12/346219612.db2.gz	INEJKHPEJMNNJD-LURJTMIESA-N	0	0	168.265	0.635	10	30		ACEERN
CC=CC(=O)c1ncnn1C	307750125	346219644	/nfs/dbraw/zinc/21/96/44/346219644.db2.gz	IWISCUOPPKXTAA-UHFFFAOYSA-N	0	0	151.169	0.574	10	30		ACEERN
C=C[C@@H](C)[N@@H+]1CCCNC(=O)C1	307751096	346219968	/nfs/dbraw/zinc/21/99/68/346219968.db2.gz	MLMORVLYJCLDST-MRVPVSSYSA-N	0	0	168.240	0.383	10	30		ACEERN
C[C@H]1OCC/C1=C\C(=O)NCC#N	307750550	346220035	/nfs/dbraw/zinc/22/00/35/346220035.db2.gz	KKNNKIWDZOJVDX-UQBZRGDZSA-N	0	0	180.207	0.361	10	30		ACEERN
C=C[C@H](C)[N@@H+]1CCCNC(=O)C1	307751097	346220050	/nfs/dbraw/zinc/22/00/50/346220050.db2.gz	MLMORVLYJCLDST-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C[C@@H](NCC#N)c1cn[nH]c1	307750604	346220103	/nfs/dbraw/zinc/22/01/03/346220103.db2.gz	KRTSIBLKNUWPHK-ZCFIWIBFSA-N	0	0	150.185	0.584	10	30		ACEERN
C[C@H](NCC#N)c1cn[nH]c1	307750603	346220116	/nfs/dbraw/zinc/22/01/16/346220116.db2.gz	KRTSIBLKNUWPHK-LURJTMIESA-N	0	0	150.185	0.584	10	30		ACEERN
C[C@@H]1OCC/C1=C\C(=O)NCC#N	307750549	346220278	/nfs/dbraw/zinc/22/02/78/346220278.db2.gz	KKNNKIWDZOJVDX-DGUDBNDOSA-N	0	0	180.207	0.361	10	30		ACEERN
CNc1ncc(C(=O)NCC#N)s1	307751085	346220393	/nfs/dbraw/zinc/22/03/93/346220393.db2.gz	MJXORNYQCIRRGT-UHFFFAOYSA-N	0	0	196.235	0.438	10	30		ACEERN
C[C@]1(C=O)CC[C@]2(CCOC2)O1	307752417	346221438	/nfs/dbraw/zinc/22/14/38/346221438.db2.gz	RNIBODNIRRIMJL-RKDXNWHRSA-N	0	0	170.208	0.914	10	30		ACEERN
C#CCSCC(C)=O	307752218	346221459	/nfs/dbraw/zinc/22/14/59/346221459.db2.gz	QXIFVEIDPUFZPV-UHFFFAOYSA-N	0	0	128.196	0.942	10	30		ACEERN
N/N=C/c1ccc(F)nc1	307752491	346221502	/nfs/dbraw/zinc/22/15/02/346221502.db2.gz	RVOCKWXNFURCOQ-ONNFQVAWSA-N	0	0	139.133	0.513	10	30		ACEERN
C#CC(=O)NCc1ccc(Cl)cn1	307752205	346221572	/nfs/dbraw/zinc/22/15/72/346221572.db2.gz	QVOFHQHYYLAFRT-UHFFFAOYSA-N	0	0	194.621	0.984	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[N@@H+](CC)C1	307752482	346221615	/nfs/dbraw/zinc/22/16/15/346221615.db2.gz	RVFIQVDEYPZKKS-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C[C@]1(C=O)CC[C@@]2(CCOC2)O1	307752414	346221667	/nfs/dbraw/zinc/22/16/67/346221667.db2.gz	RNIBODNIRRIMJL-BDAKNGLRSA-N	0	0	170.208	0.914	10	30		ACEERN
C[C@@]1(C=O)CC[C@]2(CCOC2)O1	307752415	346221698	/nfs/dbraw/zinc/22/16/98/346221698.db2.gz	RNIBODNIRRIMJL-DTWKUNHWSA-N	0	0	170.208	0.914	10	30		ACEERN
C[C@@]1(C=O)CC[C@@]2(CCOC2)O1	307752416	346221711	/nfs/dbraw/zinc/22/17/11/346221711.db2.gz	RNIBODNIRRIMJL-IUCAKERBSA-N	0	0	170.208	0.914	10	30		ACEERN
C#CC(=O)N[C@H]1CCC[N@@H+](CC)C1	307752483	346221756	/nfs/dbraw/zinc/22/17/56/346221756.db2.gz	RVFIQVDEYPZKKS-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
COC[C@@H](C)C(=O)N[C@@H](C)C#N	307974207	346245336	/nfs/dbraw/zinc/24/53/36/346245336.db2.gz	JMZSMEDPWQFCJF-RQJHMYQMSA-N	0	0	170.212	0.297	10	30		ACEERN
C=CC[C@@H]1NC(=S)N(C)C1=O	307753011	346222214	/nfs/dbraw/zinc/22/22/14/346222214.db2.gz	UMIMTEJFDGMDPU-YFKPBYRVSA-N	0	0	170.237	0.278	10	30		ACEERN
C=CC[C@H]1NC(=S)N(C)C1=O	307753010	346222410	/nfs/dbraw/zinc/22/24/10/346222410.db2.gz	UMIMTEJFDGMDPU-RXMQYKEDSA-N	0	0	170.237	0.278	10	30		ACEERN
C#CC(=O)N[C@H](C)CC(C)=O	307753417	346222458	/nfs/dbraw/zinc/22/24/58/346222458.db2.gz	VRJQCHXEVDDICK-ZCFIWIBFSA-N	0	0	153.181	0.103	10	30		ACEERN
C#CC(=O)N[C@@H](C)CC(C)=O	307753416	346222492	/nfs/dbraw/zinc/22/24/92/346222492.db2.gz	VRJQCHXEVDDICK-LURJTMIESA-N	0	0	153.181	0.103	10	30		ACEERN
CN/N=C(/C)c1ccc[nH]1	307753803	346222796	/nfs/dbraw/zinc/22/27/96/346222796.db2.gz	XEBYAEBQUOQBON-POHAHGRESA-N	0	0	137.186	0.958	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@@H](OC)C1	307753622	346222955	/nfs/dbraw/zinc/22/29/55/346222955.db2.gz	WOOGECMXPKTCBT-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
N#CCN1CCCC[C@@H]1/C(N)=N/O	307753850	346222961	/nfs/dbraw/zinc/22/29/61/346222961.db2.gz	XKQNUVYKVHZFFY-SSDOTTSWSA-N	0	0	182.227	0.111	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC[C@@H](OC)C1	307753624	346223113	/nfs/dbraw/zinc/22/31/13/346223113.db2.gz	WOOGECMXPKTCBT-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CC(=O)N[C@@H]1CC[C@H](OC)C1	307753621	346223123	/nfs/dbraw/zinc/22/31/23/346223123.db2.gz	WOOGECMXPKTCBT-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
N#CCN1CCCC[C@H]1/C(N)=N/O	307753851	346223165	/nfs/dbraw/zinc/22/31/65/346223165.db2.gz	XKQNUVYKVHZFFY-ZETCQYMHSA-N	0	0	182.227	0.111	10	30		ACEERN
CC#CC(=O)N[C@H]1CC[C@H](OC)C1	307753623	346223203	/nfs/dbraw/zinc/22/32/03/346223203.db2.gz	WOOGECMXPKTCBT-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#C[C@@H](C)N(C)c1cncc(N)n1	307754484	346223439	/nfs/dbraw/zinc/22/34/39/346223439.db2.gz	ZNGZMLGKFPBRNY-SSDOTTSWSA-N	0	0	176.223	0.517	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cncs1	307754618	346223515	/nfs/dbraw/zinc/22/35/15/346223515.db2.gz	ZVBHZAYNSGNQJM-LURJTMIESA-N	0	0	180.232	0.954	10	30		ACEERN
C#C[C@H](C)N(C)c1cncc(N)n1	307754485	346223639	/nfs/dbraw/zinc/22/36/39/346223639.db2.gz	ZNGZMLGKFPBRNY-ZETCQYMHSA-N	0	0	176.223	0.517	10	30		ACEERN
COC[C@H](C)C(=O)N[C@@H](C)C#N	307974204	346245368	/nfs/dbraw/zinc/24/53/68/346245368.db2.gz	JMZSMEDPWQFCJF-BQBZGAKWSA-N	0	0	170.212	0.297	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCC[C@H]1O	307755451	346224241	/nfs/dbraw/zinc/22/42/41/346224241.db2.gz	DNFBFZHKRPCTBB-DTWKUNHWSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCC[C@@H]1O	307755452	346224258	/nfs/dbraw/zinc/22/42/58/346224258.db2.gz	DNFBFZHKRPCTBB-IUCAKERBSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCC[C@H]1O	307755453	346224288	/nfs/dbraw/zinc/22/42/88/346224288.db2.gz	DNFBFZHKRPCTBB-RKDXNWHRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NCCF	307755089	346224328	/nfs/dbraw/zinc/22/43/28/346224328.db2.gz	CHPXAHYGMHQDMJ-UHFFFAOYSA-N	0	0	129.134	0.095	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCC[C@@H]1O	307755450	346224485	/nfs/dbraw/zinc/22/44/85/346224485.db2.gz	DNFBFZHKRPCTBB-BDAKNGLRSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CC(=O)NCc1cccnc1	307756108	346224728	/nfs/dbraw/zinc/22/47/28/346224728.db2.gz	GTJSAPBTFXMMKH-UHFFFAOYSA-N	0	0	174.203	0.721	10	30		ACEERN
CCOc1ncncc1C#N	307758022	346225187	/nfs/dbraw/zinc/22/51/87/346225187.db2.gz	NEMGGBCBSOTUDG-UHFFFAOYSA-N	0	0	149.153	0.747	10	30		ACEERN
N#CCC(=O)Nc1ccncc1O	307758193	346225889	/nfs/dbraw/zinc/22/58/89/346225889.db2.gz	NVLGEHZKDZWRLM-UHFFFAOYSA-N	0	0	177.163	0.639	10	30		ACEERN
C#CC(=O)NCc1c(C)noc1C	307758766	346225990	/nfs/dbraw/zinc/22/59/90/346225990.db2.gz	PPPWBSJJJBVXDI-UHFFFAOYSA-N	0	0	178.191	0.541	10	30		ACEERN
N#Cc1c(F)cccc1C(=O)NO	307759039	346226602	/nfs/dbraw/zinc/22/66/02/346226602.db2.gz	QNPYHLOGYROHIZ-UHFFFAOYSA-N	0	0	180.138	0.816	10	30		ACEERN
CC#CCNC(=O)c1nc(C)ns1	307759843	346227079	/nfs/dbraw/zinc/22/70/79/346227079.db2.gz	UDXKZRANKSSIEY-UHFFFAOYSA-N	0	0	195.247	0.600	10	30		ACEERN
C#CC[N-]C(=O)C(F)(F)Cl	307761409	346227944	/nfs/dbraw/zinc/22/79/44/346227944.db2.gz	ZIQVOYOMESHPMU-UHFFFAOYSA-N	0	0	167.542	0.567	10	30		ACEERN
C[C@H]1C[C@@H]1C=NN	307766047	346228312	/nfs/dbraw/zinc/22/83/12/346228312.db2.gz	CQKSTPDAJBGNHP-CRCLSJGQSA-N	0	0	98.149	0.587	10	30		ACEERN
CNN=Cc1c[nH]nc1C	307769641	346228321	/nfs/dbraw/zinc/22/83/21/346228321.db2.gz	BBYIUIJZUWUZIR-UHFFFAOYSA-N	0	0	138.174	0.271	10	30		ACEERN
CNC(=S)NN=CC1CC1	307776439	346228334	/nfs/dbraw/zinc/22/83/34/346228334.db2.gz	HSQVRMLKBWQFOP-UHFFFAOYSA-N	0	0	157.242	0.476	10	30		ACEERN
Cc1[nH]nc(Cl)c1C=NN	307776961	346228386	/nfs/dbraw/zinc/22/83/86/346228386.db2.gz	IHCJIZIERXSDDD-UHFFFAOYSA-N	0	0	158.592	0.664	10	30		ACEERN
CSc1nsc(NN)c1C#N	307774711	346228405	/nfs/dbraw/zinc/22/84/05/346228405.db2.gz	JJZSPHKUZGIWES-UHFFFAOYSA-N	0	0	186.265	0.444	10	30		ACEERN
Cc1cc(C=NN)c(C)[nH]1	307770490	346228427	/nfs/dbraw/zinc/22/84/27/346228427.db2.gz	BOJWTSPTHLVZHP-UHFFFAOYSA-N	0	0	137.186	0.924	10	30		ACEERN
CCC=NO	307763328	346228491	/nfs/dbraw/zinc/22/84/91/346228491.db2.gz	IFDZZSXEPSSHNC-UHFFFAOYSA-N	0	0	73.095	0.856	10	30		ACEERN
C[C@@H]1C[C@H]1C=NN	307766049	346228538	/nfs/dbraw/zinc/22/85/38/346228538.db2.gz	CQKSTPDAJBGNHP-UHNVWZDZSA-N	0	0	98.149	0.587	10	30		ACEERN
C[C@H]1C[C@H]1C=NN	307766050	346228540	/nfs/dbraw/zinc/22/85/40/346228540.db2.gz	CQKSTPDAJBGNHP-WHFBIAKZSA-N	0	0	98.149	0.587	10	30		ACEERN
C[C@@H]1CSCC1=NN	307778395	346228552	/nfs/dbraw/zinc/22/85/52/346228552.db2.gz	JNPVIALBHGWNOS-SCSAIBSYSA-N	0	0	130.216	0.684	10	30		ACEERN
CCC(C)=NNCCCO	307768830	346228579	/nfs/dbraw/zinc/22/85/79/346228579.db2.gz	ARXUAVYGENXCMX-UHFFFAOYSA-N	0	0	144.218	0.744	10	30		ACEERN
C[C@H]1CSCC1=NN	307778393	346228594	/nfs/dbraw/zinc/22/85/94/346228594.db2.gz	JNPVIALBHGWNOS-BYPYZUCNSA-N	0	0	130.216	0.684	10	30		ACEERN
CC(=NO)c1csc(N)n1	307770552	346228645	/nfs/dbraw/zinc/22/86/45/346228645.db2.gz	BUJNUJSCWOUYEV-UHFFFAOYSA-N	0	0	157.198	0.924	10	30		ACEERN
C[C@@H]1C[C@@H]1C=NN	307766048	346228650	/nfs/dbraw/zinc/22/86/50/346228650.db2.gz	CQKSTPDAJBGNHP-RFZPGFLSSA-N	0	0	98.149	0.587	10	30		ACEERN
CCCC=NNC(=S)NC	307769719	346228662	/nfs/dbraw/zinc/22/86/62/346228662.db2.gz	BKCPYQGZINRNHY-UHFFFAOYSA-N	0	0	159.258	0.866	10	30		ACEERN
Cc1n[nH]c(C)c1C=NO	307798706	346229007	/nfs/dbraw/zinc/22/90/07/346229007.db2.gz	VWPNMBVWGACDIP-UHFFFAOYSA-N	0	0	139.158	0.835	10	30		ACEERN
C[C@H]1CC(=NN)CCO1	307799105	346229054	/nfs/dbraw/zinc/22/90/54/346229054.db2.gz	FGVSWELWBKQIHR-YFKPBYRVSA-N	0	0	128.175	0.500	10	30		ACEERN
Cn1c(Cl)cnc1C=NN	307795275	346229090	/nfs/dbraw/zinc/22/90/90/346229090.db2.gz	TVCINENBWMWBDK-UHFFFAOYSA-N	0	0	158.592	0.366	10	30		ACEERN
CC(=NN)c1ncc[nH]1	307793988	346229226	/nfs/dbraw/zinc/22/92/26/346229226.db2.gz	CUNLQWJCUAIFOF-UHFFFAOYSA-N	0	0	124.147	0.092	10	30		ACEERN
C[C@@H]1CC(=NN)CCO1	307799103	346229237	/nfs/dbraw/zinc/22/92/37/346229237.db2.gz	FGVSWELWBKQIHR-RXMQYKEDSA-N	0	0	128.175	0.500	10	30		ACEERN
CNNC1=CC(=O)CCC1	307803485	346229296	/nfs/dbraw/zinc/22/92/96/346229296.db2.gz	ZEXLNWRKEHEKHZ-UHFFFAOYSA-N	0	0	140.186	0.705	10	30		ACEERN
CC1(C=NN)CCOCC1	307835043	346229822	/nfs/dbraw/zinc/22/98/22/346229822.db2.gz	NXQDBHQJYUAOAU-UHFFFAOYSA-N	0	0	142.202	0.748	10	30		ACEERN
CC(=NN)[C@@]1(C)CCCO1	307829353	346229844	/nfs/dbraw/zinc/22/98/44/346229844.db2.gz	JFHODIKIGWCLMK-SSDOTTSWSA-N	0	0	142.202	0.890	10	30		ACEERN
CC(=NN)c1cc[nH]n1	307821502	346229879	/nfs/dbraw/zinc/22/98/79/346229879.db2.gz	ZIARJRPKJRZHDR-UHFFFAOYSA-N	0	0	124.147	0.092	10	30		ACEERN
CON=C(C)c1cn[nH]c1	307830181	346229963	/nfs/dbraw/zinc/22/99/63/346229963.db2.gz	JPBJEPLOMKJVIO-UHFFFAOYSA-N	0	0	139.158	0.780	10	30		ACEERN
CC(=NN)[C@]1(C)CCCO1	307829357	346229995	/nfs/dbraw/zinc/22/99/95/346229995.db2.gz	JFHODIKIGWCLMK-ZETCQYMHSA-N	0	0	142.202	0.890	10	30		ACEERN
CCn1ccc(C=NN)c1	307829360	346230051	/nfs/dbraw/zinc/23/00/51/346230051.db2.gz	JFJKGVMCLFHXIE-UHFFFAOYSA-N	0	0	137.186	0.801	10	30		ACEERN
O=C1CCCC(=NO)C1	307822920	346230119	/nfs/dbraw/zinc/23/01/19/346230119.db2.gz	MICZMUYJSRZXCJ-UHFFFAOYSA-N	0	0	127.143	0.960	10	30		ACEERN
NNC1=CC(=O)CCC1	307822843	346230137	/nfs/dbraw/zinc/23/01/37/346230137.db2.gz	MFSQEFOFZYEEFA-UHFFFAOYSA-N	0	0	126.159	0.444	10	30		ACEERN
C[C@H](O)CCCN(C)CC#N	307852267	346230687	/nfs/dbraw/zinc/23/06/87/346230687.db2.gz	BZWRNBJLXHFSGO-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
CC/C=C\C(=O)N[C@@H](C)C#N	307856388	346230704	/nfs/dbraw/zinc/23/07/04/346230704.db2.gz	DRKYPOGZXZHURZ-MJSGSUOKSA-N	0	0	152.197	0.981	10	30		ACEERN
CON=CC(=O)N1CCSC1	307855880	346230738	/nfs/dbraw/zinc/23/07/38/346230738.db2.gz	CLHQVPHSMONLOO-UHFFFAOYSA-N	0	0	174.225	0.152	10	30		ACEERN
C[C@@H](O)CCCN(C)CC#N	307852266	346230810	/nfs/dbraw/zinc/23/08/10/346230810.db2.gz	BZWRNBJLXHFSGO-MRVPVSSYSA-N	0	0	156.229	0.603	10	30		ACEERN
C(=NN[C@@H]1CCOC1)C1CC1	307867774	346231163	/nfs/dbraw/zinc/23/11/63/346231163.db2.gz	KBMTVRQOIGSDMQ-MRVPVSSYSA-N	0	0	154.213	0.761	10	30		ACEERN
C(=NN[C@H]1CCOC1)C1CC1	307867783	346231307	/nfs/dbraw/zinc/23/13/07/346231307.db2.gz	KBMTVRQOIGSDMQ-QMMMGPOBSA-N	0	0	154.213	0.761	10	30		ACEERN
CC1(C)CCC1=NNC(N)=S	307873826	346231498	/nfs/dbraw/zinc/23/14/98/346231498.db2.gz	MYFJLMRQDFQOGR-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
C=CCCCNC(=O)CC#N	307867676	346231500	/nfs/dbraw/zinc/23/15/00/346231500.db2.gz	HDDIYTHIBYPGBF-UHFFFAOYSA-N	0	0	152.197	0.982	10	30		ACEERN
C=C[C@H](OC)[C@H](O)[C@@H](C)CO	307881928	346231858	/nfs/dbraw/zinc/23/18/58/346231858.db2.gz	SHIQMNIXCAMIAB-BIIVOSGPSA-N	0	0	160.213	0.177	10	30		ACEERN
C=C[C@H](CO)NC(=O)CSC	307892830	346232511	/nfs/dbraw/zinc/23/25/11/346232511.db2.gz	GCKORICASTWGJF-ZCFIWIBFSA-N	0	0	175.253	0.013	10	30		ACEERN
C[C@H]1SCCC1=NNC(N)=S	307896029	346233155	/nfs/dbraw/zinc/23/31/55/346233155.db2.gz	LDPJFSKXJXMRTG-SCSAIBSYSA-N	0	0	189.309	0.701	10	30		ACEERN
CC(C)NC(=S)NN=CC#N	307897332	346233175	/nfs/dbraw/zinc/23/31/75/346233175.db2.gz	JPWNCENZGMYENA-UHFFFAOYSA-N	0	0	170.241	0.368	10	30		ACEERN
c1nc(N=NCC2CC2)n[nH]1	307893749	346233187	/nfs/dbraw/zinc/23/31/87/346233187.db2.gz	GXYLZCBONKEMOD-UHFFFAOYSA-N	0	0	151.173	0.612	10	30		ACEERN
C[C@@H]1SCCC1=NNC(N)=S	307896028	346233303	/nfs/dbraw/zinc/23/33/03/346233303.db2.gz	LDPJFSKXJXMRTG-BYPYZUCNSA-N	0	0	189.309	0.701	10	30		ACEERN
NN=C1CCCc2c[nH]nc21	307895751	346233319	/nfs/dbraw/zinc/23/33/19/346233319.db2.gz	IGIHWIWQPKNMHD-UHFFFAOYSA-N	0	0	150.185	0.409	10	30		ACEERN
N#CC=NNC(=S)NC1CC1	307900646	346233765	/nfs/dbraw/zinc/23/37/65/346233765.db2.gz	MVEAAHDXZWRXDD-UHFFFAOYSA-N	0	0	168.225	0.122	10	30		ACEERN
CNN=C(C)c1csc(N)n1	307903857	346233816	/nfs/dbraw/zinc/23/38/16/346233816.db2.gz	PXMJELCRKCZINH-UHFFFAOYSA-N	0	0	170.241	0.669	10	30		ACEERN
CCON=Cc1nccn1C	307900622	346234003	/nfs/dbraw/zinc/23/40/03/346234003.db2.gz	MUGPBMUVNRZJEW-UHFFFAOYSA-N	0	0	153.185	0.791	10	30		ACEERN
NN=Cc1cc(C(N)=O)cs1	307911587	346234261	/nfs/dbraw/zinc/23/42/61/346234261.db2.gz	WZWKGNPIUFEFDH-UHFFFAOYSA-N	0	0	169.209	0.140	10	30		ACEERN
N#Cc1cccc(C=NN)c1	307906003	346234451	/nfs/dbraw/zinc/23/44/51/346234451.db2.gz	RPRKBCQDNVVVMX-UHFFFAOYSA-N	0	0	145.165	0.851	10	30		ACEERN
C(=NNC1CC1)c1c[nH]cn1	307911011	346234479	/nfs/dbraw/zinc/23/44/79/346234479.db2.gz	WNRRQCOCBIHVOJ-UHFFFAOYSA-N	0	0	150.185	0.496	10	30		ACEERN
CCNS(=O)(=O)CCCC#N	307917573	346234759	/nfs/dbraw/zinc/23/47/59/346234759.db2.gz	CEHYQDMJQSVWNM-UHFFFAOYSA-N	0	0	176.241	0.229	10	30		ACEERN
CNC(=S)NN=C1CCSC1	307914630	346234841	/nfs/dbraw/zinc/23/48/41/346234841.db2.gz	BLEFIACNJYYIHB-UHFFFAOYSA-N	0	0	189.309	0.573	10	30		ACEERN
C=C[C@@H](CCCO)OCOC	307917123	346234862	/nfs/dbraw/zinc/23/48/62/346234862.db2.gz	ZQWBZQYAWIEBAW-QMMMGPOBSA-N	0	0	160.213	0.934	10	30		ACEERN
C=C[C@H](C)[C@@H](CO)OCOC	307915243	346235033	/nfs/dbraw/zinc/23/50/33/346235033.db2.gz	RDDHOVXPGBAOOT-JGVFFNPUSA-N	0	0	160.213	0.790	10	30		ACEERN
C=CCN(C)CC(=O)N(C)C	307919590	346235318	/nfs/dbraw/zinc/23/53/18/346235318.db2.gz	HCGVFBHNKNFRGA-UHFFFAOYSA-N	0	0	156.229	0.192	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)[C@@H]1C	307918858	346235340	/nfs/dbraw/zinc/23/53/40/346235340.db2.gz	FOKTUUZOPQGRMF-CRCLSJGQSA-N	0	0	171.269	0.852	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)[C@H]1C	307918861	346235348	/nfs/dbraw/zinc/23/53/48/346235348.db2.gz	FOKTUUZOPQGRMF-WHFBIAKZSA-N	0	0	171.269	0.852	10	30		ACEERN
C[C@@H]1C(=NNC(N)=S)C[C@H]1C	307918860	346235366	/nfs/dbraw/zinc/23/53/66/346235366.db2.gz	FOKTUUZOPQGRMF-UHNVWZDZSA-N	0	0	171.269	0.852	10	30		ACEERN
C[C@@H]1CC(=NNC(N)=S)[C@@H]1C	307918859	346235443	/nfs/dbraw/zinc/23/54/43/346235443.db2.gz	FOKTUUZOPQGRMF-RFZPGFLSSA-N	0	0	171.269	0.852	10	30		ACEERN
C[C@@H]1CSCC1=NNC(N)=S	307921038	346235500	/nfs/dbraw/zinc/23/55/00/346235500.db2.gz	KVDQMRRAVDJXDM-SCSAIBSYSA-N	0	0	189.309	0.559	10	30		ACEERN
C[C@H]1CSCC1=NNC(N)=S	307921037	346235558	/nfs/dbraw/zinc/23/55/58/346235558.db2.gz	KVDQMRRAVDJXDM-BYPYZUCNSA-N	0	0	189.309	0.559	10	30		ACEERN
C=CCOCC(=O)N[C@H](C)C#N	307929067	346236098	/nfs/dbraw/zinc/23/60/98/346236098.db2.gz	CXWPXUKDSKYERB-SSDOTTSWSA-N	0	0	168.196	0.217	10	30		ACEERN
CC1N=NC(=S)N1N=CC#N	307927148	346236199	/nfs/dbraw/zinc/23/61/99/346236199.db2.gz	SBHQSPQXKDGTRL-UHFFFAOYSA-N	0	0	167.197	0.233	10	30		ACEERN
CNC(=S)NN=C(C)C1CC1	307927186	346236227	/nfs/dbraw/zinc/23/62/27/346236227.db2.gz	SCOYIPIAFMMUST-UHFFFAOYSA-N	0	0	171.269	0.866	10	30		ACEERN
C[C@@H](O)CCCN(C)CCC#N	307929979	346236541	/nfs/dbraw/zinc/23/65/41/346236541.db2.gz	BNYFACIUCCEEAF-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
C[C@H](O)CCCN(C)CCC#N	307929981	346236613	/nfs/dbraw/zinc/23/66/13/346236613.db2.gz	BNYFACIUCCEEAF-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CC(=NNC(N)=S)[C@@H]1CCCO1	307932123	346236656	/nfs/dbraw/zinc/23/66/56/346236656.db2.gz	ABZOLNNYWWTRGQ-LURJTMIESA-N	0	0	187.268	0.375	10	30		ACEERN
CC(=NNC(N)=S)[C@H]1CCCO1	307932126	346236732	/nfs/dbraw/zinc/23/67/32/346236732.db2.gz	ABZOLNNYWWTRGQ-ZCFIWIBFSA-N	0	0	187.268	0.375	10	30		ACEERN
CSC1(C=NNC(N)=S)CC1	307936969	346236997	/nfs/dbraw/zinc/23/69/97/346236997.db2.gz	YYIAIFDOUQMFGP-UHFFFAOYSA-N	0	0	189.309	0.701	10	30		ACEERN
CNN=C(C)c1c(C)nsc1N	307935942	346237002	/nfs/dbraw/zinc/23/70/02/346237002.db2.gz	OTODYVVWHUVCPA-UHFFFAOYSA-N	0	0	184.268	0.977	10	30		ACEERN
C=CCOC[C@@H](O)C/C=C\CO	307933801	346237139	/nfs/dbraw/zinc/23/71/39/346237139.db2.gz	FEESGQLDELDAAH-TYRPZCRBSA-N	0	0	172.224	0.489	10	30		ACEERN
C=CCOC[C@H](O)C/C=C\CO	307933802	346237228	/nfs/dbraw/zinc/23/72/28/346237228.db2.gz	FEESGQLDELDAAH-ZBJFTSOASA-N	0	0	172.224	0.489	10	30		ACEERN
CSCC(=O)N(CC#N)C1CC1	307934720	346237310	/nfs/dbraw/zinc/23/73/10/346237310.db2.gz	MFNUFGOZQIUEJS-UHFFFAOYSA-N	0	0	184.264	0.864	10	30		ACEERN
C=CCNC(=O)NCC[C@@H](C)O	307936482	346237323	/nfs/dbraw/zinc/23/73/23/346237323.db2.gz	PPDLTHAQRRPJSO-SSDOTTSWSA-N	0	0	172.228	0.243	10	30		ACEERN
CCC1N=NC(=S)N1N=CC#N	307939301	346237814	/nfs/dbraw/zinc/23/78/14/346237814.db2.gz	URZRDODFDSRTCQ-UHFFFAOYSA-N	0	0	181.224	0.487	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)CSCC#N	307945822	346239326	/nfs/dbraw/zinc/23/93/26/346239326.db2.gz	IVJGTIATYNNYQP-RQJHMYQMSA-N	0	0	184.264	0.768	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)CSCC#N	307945820	346239364	/nfs/dbraw/zinc/23/93/64/346239364.db2.gz	IVJGTIATYNNYQP-NKWVEPMBSA-N	0	0	184.264	0.768	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)CSCC#N	307945819	346239376	/nfs/dbraw/zinc/23/93/76/346239376.db2.gz	IVJGTIATYNNYQP-BQBZGAKWSA-N	0	0	184.264	0.768	10	30		ACEERN
C=CCOCC(=O)N[C@@H]1C[C@@H]1C	307945278	346239425	/nfs/dbraw/zinc/23/94/25/346239425.db2.gz	IEVNQJUVTPPNMP-JGVFFNPUSA-N	0	0	169.224	0.714	10	30		ACEERN
C=CCOCC(=O)N[C@H]1C[C@@H]1C	307945280	346239464	/nfs/dbraw/zinc/23/94/64/346239464.db2.gz	IEVNQJUVTPPNMP-YUMQZZPRSA-N	0	0	169.224	0.714	10	30		ACEERN
C=CCOCC(=O)N[C@H]1C[C@H]1C	307945279	346239535	/nfs/dbraw/zinc/23/95/35/346239535.db2.gz	IEVNQJUVTPPNMP-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)CSCC#N	307945821	346239586	/nfs/dbraw/zinc/23/95/86/346239586.db2.gz	IVJGTIATYNNYQP-RNFRBKRXSA-N	0	0	184.264	0.768	10	30		ACEERN
C=CCOCC(=O)N[C@@H]1C[C@H]1C	307945277	346239762	/nfs/dbraw/zinc/23/97/62/346239762.db2.gz	IEVNQJUVTPPNMP-HTQZYQBOSA-N	0	0	169.224	0.714	10	30		ACEERN
CC(C)(C)c1n[nH]cc1C=NN	307949976	346240165	/nfs/dbraw/zinc/24/01/65/346240165.db2.gz	NEBCZBIHMWXOIO-UHFFFAOYSA-N	0	0	166.228	1.000	10	30		ACEERN
C=CCn1nnnc1SCC#N	307956062	346240622	/nfs/dbraw/zinc/24/06/22/346240622.db2.gz	FQJVUKFHJNKRAD-UHFFFAOYSA-N	0	0	181.224	0.475	10	30		ACEERN
C[C@H](C#N)C(=O)NCCCC#N	307956425	346240681	/nfs/dbraw/zinc/24/06/81/346240681.db2.gz	GDEXTVBZYKCKFV-SSDOTTSWSA-N	0	0	165.196	0.566	10	30		ACEERN
CC[C@@H](OC)C(=O)N[C@H](C)C#N	307952299	346240759	/nfs/dbraw/zinc/24/07/59/346240759.db2.gz	OVTFORFUCLGEFG-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
C[C@@H](C#N)C(=O)NCCCC#N	307956426	346240821	/nfs/dbraw/zinc/24/08/21/346240821.db2.gz	GDEXTVBZYKCKFV-ZETCQYMHSA-N	0	0	165.196	0.566	10	30		ACEERN
CC[C@H](OC)C(=O)N[C@H](C)C#N	307952303	346240913	/nfs/dbraw/zinc/24/09/13/346240913.db2.gz	OVTFORFUCLGEFG-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
CC1CN(C(=O)CSCC#N)C1	307963433	346242584	/nfs/dbraw/zinc/24/25/84/346242584.db2.gz	ZGIWCPHOMMCIAD-UHFFFAOYSA-N	0	0	184.264	0.721	10	30		ACEERN
CCN(CC#N)CCC[C@H](C)O	307962238	346242671	/nfs/dbraw/zinc/24/26/71/346242671.db2.gz	MZFDRVNKPFXHFF-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CCN(CC#N)CCC[C@@H](C)O	307962237	346242878	/nfs/dbraw/zinc/24/28/78/346242878.db2.gz	MZFDRVNKPFXHFF-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CNc1nc(CC(C)=NN)ns1	307968262	346243795	/nfs/dbraw/zinc/24/37/95/346243795.db2.gz	DSMIAGXFYCPNAS-UHFFFAOYSA-N	0	0	185.256	0.457	10	30		ACEERN
CC#CCN(C)[C@@H](C)C(=O)OC	307966911	346243824	/nfs/dbraw/zinc/24/38/24/346243824.db2.gz	CQRHIHALRLBLQL-QMMMGPOBSA-N	0	0	169.224	0.503	10	30		ACEERN
CC#CCN(C)[C@H](C)C(=O)OC	307966910	346243846	/nfs/dbraw/zinc/24/38/46/346243846.db2.gz	CQRHIHALRLBLQL-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
C=CCN(CC(=O)OC)C1CC1	308136434	346258798	/nfs/dbraw/zinc/25/87/98/346258798.db2.gz	DRBXNMBYHQOITD-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
CON=CC(=O)N1CC[C@H](C)C1	307970089	346244437	/nfs/dbraw/zinc/24/44/37/346244437.db2.gz	GKGZQSOMCRSRLK-ZETCQYMHSA-N	0	0	170.212	0.487	10	30		ACEERN
CON=CC(=O)N1CC[C@@H](C)C1	307970088	346244473	/nfs/dbraw/zinc/24/44/73/346244473.db2.gz	GKGZQSOMCRSRLK-SSDOTTSWSA-N	0	0	170.212	0.487	10	30		ACEERN
C=CCC[C@H](O)CN(C)CC#N	307968619	346244481	/nfs/dbraw/zinc/24/44/81/346244481.db2.gz	FFSKHBOXEANTGH-VIFPVBQESA-N	0	0	168.240	0.769	10	30		ACEERN
C=CCC[C@@H](O)CN(C)CC#N	307968618	346244497	/nfs/dbraw/zinc/24/44/97/346244497.db2.gz	FFSKHBOXEANTGH-SECBINFHSA-N	0	0	168.240	0.769	10	30		ACEERN
CON=CC(=O)NC1(C)CCC1	307972109	346244746	/nfs/dbraw/zinc/24/47/46/346244746.db2.gz	HXZZQRYYQTVROA-UHFFFAOYSA-N	0	0	170.212	0.677	10	30		ACEERN
CN(CC#N)CCc1cn[nH]c1	307971694	346244809	/nfs/dbraw/zinc/24/48/09/346244809.db2.gz	HPQDPNPLLOMUEM-UHFFFAOYSA-N	0	0	164.212	0.408	10	30		ACEERN
CC(C)C=NN=c1cc[nH]n1C	307971976	346244933	/nfs/dbraw/zinc/24/49/33/346244933.db2.gz	YRHBHSVVTAQCPM-UHFFFAOYSA-N	0	0	166.228	0.896	10	30		ACEERN
COC[C@H](C)C(=O)N[C@H](C)C#N	307974205	346245589	/nfs/dbraw/zinc/24/55/89/346245589.db2.gz	JMZSMEDPWQFCJF-NKWVEPMBSA-N	0	0	170.212	0.297	10	30		ACEERN
C=CCOCCNC(=O)CC#N	307973184	346245624	/nfs/dbraw/zinc/24/56/24/346245624.db2.gz	ZXPNKQKWOWFDKG-UHFFFAOYSA-N	0	0	168.196	0.219	10	30		ACEERN
COC[C@@H](C)C(=O)N[C@H](C)C#N	307974206	346245674	/nfs/dbraw/zinc/24/56/74/346245674.db2.gz	JMZSMEDPWQFCJF-RNFRBKRXSA-N	0	0	170.212	0.297	10	30		ACEERN
C=CCC[C@](C)(CO)[C@@H](O)CO	307976291	346245971	/nfs/dbraw/zinc/24/59/71/346245971.db2.gz	HQEJOXMHXYZQCN-DTWKUNHWSA-N	0	0	174.240	0.304	10	30		ACEERN
Cc1n[nH]c(C)c1C=NN(C)C	307981229	346247134	/nfs/dbraw/zinc/24/71/34/346247134.db2.gz	OUESLSZFGCWSKA-UHFFFAOYSA-N	0	0	166.228	0.922	10	30		ACEERN
CCO[C@H](C)C(=O)N[C@H](C)C#N	307982693	346247257	/nfs/dbraw/zinc/24/72/57/346247257.db2.gz	PRISDARVSFUMGV-RNFRBKRXSA-N	0	0	170.212	0.440	10	30		ACEERN
CCO[C@@H](C)C(=O)N[C@H](C)C#N	307982694	346247279	/nfs/dbraw/zinc/24/72/79/346247279.db2.gz	PRISDARVSFUMGV-RQJHMYQMSA-N	0	0	170.212	0.440	10	30		ACEERN
C=CC[C@H](O)[C@@](O)(CO)CCC	307988844	346247562	/nfs/dbraw/zinc/24/75/62/346247562.db2.gz	VBLBWFKHIWCKHO-IUCAKERBSA-N	0	0	174.240	0.447	10	30		ACEERN
CO[C@@H](C)[C@H](C)NC(=O)CC#N	307994805	346248145	/nfs/dbraw/zinc/24/81/45/346248145.db2.gz	VRXYQCQTHBNMPC-BQBZGAKWSA-N	0	0	170.212	0.440	10	30		ACEERN
CON=C1CCC[C@H]1S(C)(=O)=O	307992914	346248303	/nfs/dbraw/zinc/24/83/03/346248303.db2.gz	UVOPYLZEKOPOMR-SSDOTTSWSA-N	0	0	191.252	0.586	10	30		ACEERN
CON=C1CCC[C@@H]1S(C)(=O)=O	307992916	346248325	/nfs/dbraw/zinc/24/83/25/346248325.db2.gz	UVOPYLZEKOPOMR-ZETCQYMHSA-N	0	0	191.252	0.586	10	30		ACEERN
CO[C@H](C)[C@H](C)NC(=O)CC#N	307994806	346248469	/nfs/dbraw/zinc/24/84/69/346248469.db2.gz	VRXYQCQTHBNMPC-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
COC[C@@H](C)C(=O)N(C)CC#N	307998776	346248874	/nfs/dbraw/zinc/24/88/74/346248874.db2.gz	XYTPXOPGXGWTNU-SSDOTTSWSA-N	0	0	170.212	0.251	10	30		ACEERN
CCNC(=S)NN=C1CCOC1	307998351	346249008	/nfs/dbraw/zinc/24/90/08/346249008.db2.gz	XRNBAGQYIPCJCQ-UHFFFAOYSA-N	0	0	187.268	0.247	10	30		ACEERN
COC[C@H](C)C(=O)N(C)CC#N	307998777	346249101	/nfs/dbraw/zinc/24/91/01/346249101.db2.gz	XYTPXOPGXGWTNU-ZETCQYMHSA-N	0	0	170.212	0.251	10	30		ACEERN
NC(=S)NN=C1CCC[C@@H]2C[C@H]12	308001282	346249379	/nfs/dbraw/zinc/24/93/79/346249379.db2.gz	HNTSEWSYJZUEIH-RITPCOANSA-N	0	0	183.280	0.996	10	30		ACEERN
C[C@H](C#N)NC(=O)CCCC#N	308003457	346249416	/nfs/dbraw/zinc/24/94/16/346249416.db2.gz	BWTFMEUAZOZWFX-SSDOTTSWSA-N	0	0	165.196	0.709	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCCC#N	308003458	346249504	/nfs/dbraw/zinc/24/95/04/346249504.db2.gz	BWTFMEUAZOZWFX-ZETCQYMHSA-N	0	0	165.196	0.709	10	30		ACEERN
NC(=S)NN=C1CCC[C@H]2C[C@@H]12	308001272	346249524	/nfs/dbraw/zinc/24/95/24/346249524.db2.gz	HNTSEWSYJZUEIH-NTSWFWBYSA-N	0	0	183.280	0.996	10	30		ACEERN
C=CCOCC(=O)N[C@@H](C)C#N	308005329	346250323	/nfs/dbraw/zinc/25/03/23/346250323.db2.gz	CXWPXUKDSKYERB-ZETCQYMHSA-N	0	0	168.196	0.217	10	30		ACEERN
C[C@H](C#N)CNCc1cocn1	308010737	346250528	/nfs/dbraw/zinc/25/05/28/346250528.db2.gz	FXEVPEPEWDODAW-SSDOTTSWSA-N	0	0	165.196	0.924	10	30		ACEERN
C[C@H]1COCCC1=NNC(N)=S	308011082	346250731	/nfs/dbraw/zinc/25/07/31/346250731.db2.gz	PIHXBWKLFRARGB-YFKPBYRVSA-N	0	0	187.268	0.232	10	30		ACEERN
C[C@@H]1COCCC1=NNC(N)=S	308011063	346250761	/nfs/dbraw/zinc/25/07/61/346250761.db2.gz	PIHXBWKLFRARGB-RXMQYKEDSA-N	0	0	187.268	0.232	10	30		ACEERN
C[C@@H](C#N)CNCc1cocn1	308010739	346250782	/nfs/dbraw/zinc/25/07/82/346250782.db2.gz	FXEVPEPEWDODAW-ZETCQYMHSA-N	0	0	165.196	0.924	10	30		ACEERN
CCN(CC#N)Cc1cn[nH]c1	308033194	346251332	/nfs/dbraw/zinc/25/13/32/346251332.db2.gz	JQPDZKSSMIYXRP-UHFFFAOYSA-N	0	0	164.212	0.755	10	30		ACEERN
CN(CC#N)C(=O)CCCC#N	308070524	346253560	/nfs/dbraw/zinc/25/35/60/346253560.db2.gz	ATBRAGTYPPXQCD-UHFFFAOYSA-N	0	0	165.196	0.662	10	30		ACEERN
N#CCN[C@@H](CO)c1ccsc1	308071258	346253879	/nfs/dbraw/zinc/25/38/79/346253879.db2.gz	BUAGAIQRFUPGKF-QMMMGPOBSA-N	0	0	182.248	0.895	10	30		ACEERN
NN=Cc1c[nH]c2nccnc12	308072977	346253920	/nfs/dbraw/zinc/25/39/20/346253920.db2.gz	CUAJYAOWDWSCLN-UHFFFAOYSA-N	0	0	161.168	0.251	10	30		ACEERN
C=CCCn1cnc([N+](=O)[O-])n1	308071279	346253971	/nfs/dbraw/zinc/25/39/71/346253971.db2.gz	BXNDGYKXFQSNBY-UHFFFAOYSA-N	0	0	168.156	0.762	10	30		ACEERN
N#CCN[C@H](CO)c1ccsc1	308071257	346254005	/nfs/dbraw/zinc/25/40/05/346254005.db2.gz	BUAGAIQRFUPGKF-MRVPVSSYSA-N	0	0	182.248	0.895	10	30		ACEERN
COC(=O)CN(CC#N)C1CC1	308073553	346254177	/nfs/dbraw/zinc/25/41/77/346254177.db2.gz	BTPWEWDBVNYYDB-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
N#CC1(CSC[C@H](O)CO)CC1	308077503	346254466	/nfs/dbraw/zinc/25/44/66/346254466.db2.gz	GPQFTZOTJXHZHX-SSDOTTSWSA-N	0	0	187.264	0.377	10	30		ACEERN
N#CC1(CSC[C@@H](O)CO)CC1	308077504	346254530	/nfs/dbraw/zinc/25/45/30/346254530.db2.gz	GPQFTZOTJXHZHX-ZETCQYMHSA-N	0	0	187.264	0.377	10	30		ACEERN
NN=Cc1cnc2ncccn12	308077428	346254696	/nfs/dbraw/zinc/25/46/96/346254696.db2.gz	GIQBKMCIHLWEKO-UHFFFAOYSA-N	0	0	161.168	0.022	10	30		ACEERN
FC1(C=NN2CN=NC2=S)CC1	308086586	346255055	/nfs/dbraw/zinc/25/50/55/346255055.db2.gz	OVRDMRLZUFMQOZ-UHFFFAOYSA-N	0	0	186.215	0.903	10	30		ACEERN
CC(=O)/C=C1\CCS(=O)(=O)[C@@H]1C	308090129	346255174	/nfs/dbraw/zinc/25/51/74/346255174.db2.gz	SKBBXOLCGLFHPA-KBUNYLKBSA-N	0	0	188.248	0.709	10	30		ACEERN
CC(=O)/C(C)=C\c1cnn(C)n1	308088050	346255221	/nfs/dbraw/zinc/25/52/21/346255221.db2.gz	QPHCQZOYQRPUAA-XQRVVYSFSA-N	0	0	165.196	0.807	10	30		ACEERN
CC(=O)/C=C1\CCS(=O)(=O)[C@H]1C	308090132	346255232	/nfs/dbraw/zinc/25/52/32/346255232.db2.gz	SKBBXOLCGLFHPA-QAZRXNLGSA-N	0	0	188.248	0.709	10	30		ACEERN
FC1(CN=Nc2nc[nH]n2)CC1	308094360	346255875	/nfs/dbraw/zinc/25/58/75/346255875.db2.gz	WTYDWHAXEPXITA-UHFFFAOYSA-N	0	0	169.163	0.705	10	30		ACEERN
CO[C@@H]1CCCC(N=NC(N)=[NH2+])C1	308119684	346257185	/nfs/dbraw/zinc/25/71/85/346257185.db2.gz	DJJPKRBERHWXCI-SSDOTTSWSA-N	0	0	184.243	0.414	10	30		ACEERN
CO[C@H]1CCCC(N=NC(N)=[NH2+])C1	308119686	346257282	/nfs/dbraw/zinc/25/72/82/346257282.db2.gz	DJJPKRBERHWXCI-ZETCQYMHSA-N	0	0	184.243	0.414	10	30		ACEERN
CC(=Nn1cnnc1)c1cn[nH]c1	308133499	346258849	/nfs/dbraw/zinc/25/88/49/346258849.db2.gz	CNKLNXNOTYWTEW-UHFFFAOYSA-N	0	0	176.183	0.274	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)C(C)C	308134073	346258856	/nfs/dbraw/zinc/25/88/56/346258856.db2.gz	CZZMFLKVAACRSE-MRVPVSSYSA-N	0	0	186.255	0.489	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)C(C)C	308134074	346258987	/nfs/dbraw/zinc/25/89/87/346258987.db2.gz	CZZMFLKVAACRSE-QMMMGPOBSA-N	0	0	186.255	0.489	10	30		ACEERN
CCOc1ccc(C=NN)nc1	308140040	346260123	/nfs/dbraw/zinc/26/01/23/346260123.db2.gz	GVFWRSHVXKGJJG-UHFFFAOYSA-N	0	0	165.196	0.773	10	30		ACEERN
CNC(=S)NN=C1CCCOC1	308143043	346260617	/nfs/dbraw/zinc/26/06/17/346260617.db2.gz	IJZUHTUWLMPHDB-UHFFFAOYSA-N	0	0	187.268	0.247	10	30		ACEERN
CSCCC(=O)NC1(C#N)CC1	308145253	346260627	/nfs/dbraw/zinc/26/06/27/346260627.db2.gz	JSIJMKPJDWVIHY-UHFFFAOYSA-N	0	0	184.264	0.912	10	30		ACEERN
Cc1nc(/C=C\C(=O)NO)cs1	308143557	346260918	/nfs/dbraw/zinc/26/09/18/346260918.db2.gz	ITDWHNDMKLDWCR-IHWYPQMZSA-N	0	0	184.220	0.970	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)CCO	308149060	346261248	/nfs/dbraw/zinc/26/12/48/346261248.db2.gz	LVRKFJWALFKYIC-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
C=C[C@H](CO)NC(=O)CCSC	308150816	346262089	/nfs/dbraw/zinc/26/20/89/346262089.db2.gz	MOZGGUQFQGTWTQ-SSDOTTSWSA-N	0	0	189.280	0.403	10	30		ACEERN
C=CCOCCNC(=O)CSC	308153884	346262425	/nfs/dbraw/zinc/26/24/25/346262425.db2.gz	NVLWXOVUVJPJFG-UHFFFAOYSA-N	0	0	189.280	0.668	10	30		ACEERN
C=C(C)[C@@H](CO)SCC(=O)NC	308153635	346262457	/nfs/dbraw/zinc/26/24/57/346262457.db2.gz	NRUGZVHSZWIDKX-SSDOTTSWSA-N	0	0	189.280	0.403	10	30		ACEERN
C=C(C)[C@H](CO)SCC(=O)NC	308153637	346262648	/nfs/dbraw/zinc/26/26/48/346262648.db2.gz	NRUGZVHSZWIDKX-ZETCQYMHSA-N	0	0	189.280	0.403	10	30		ACEERN
COCC(=NN)c1ccccc1	308154976	346263046	/nfs/dbraw/zinc/26/30/46/346263046.db2.gz	OLBPGNQKDSMAET-UHFFFAOYSA-N	0	0	164.208	0.996	10	30		ACEERN
C[C@H](C#N)NC(=O)COCC1CC1	308155935	346263106	/nfs/dbraw/zinc/26/31/06/346263106.db2.gz	AVDGTCUMDMPZJR-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
C=CCNC(=O)NCC[C@H](C)O	308157415	346263363	/nfs/dbraw/zinc/26/33/63/346263363.db2.gz	PPDLTHAQRRPJSO-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
CSCCC(=O)N(CC#N)CC#N	308158318	346263429	/nfs/dbraw/zinc/26/34/29/346263429.db2.gz	CGNBOHZIHTYHRZ-UHFFFAOYSA-N	0	0	197.263	0.615	10	30		ACEERN
CC(C)(C)OCCNC(=O)CC#N	308161649	346264110	/nfs/dbraw/zinc/26/41/10/346264110.db2.gz	VKDVQBUTYCDNQZ-UHFFFAOYSA-N	0	0	184.239	0.831	10	30		ACEERN
C[C@@H](CO)N(C)CC1(C#N)CC1	308163683	346264485	/nfs/dbraw/zinc/26/44/85/346264485.db2.gz	SUPKTUYFSKQIPE-QMMMGPOBSA-N	0	0	168.240	0.603	10	30		ACEERN
C=CCCC(=O)NC(C)(C)C(N)=O	308168580	346265383	/nfs/dbraw/zinc/26/53/83/346265383.db2.gz	YOVHZAZOYHWRAN-UHFFFAOYSA-N	0	0	184.239	0.333	10	30		ACEERN
C=C(C#C/C=C\COC(C)=O)CO	308169230	346265393	/nfs/dbraw/zinc/26/53/93/346265393.db2.gz	ULRSXEHGSWNIDV-HYXAFXHYSA-N	0	0	180.203	0.658	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CSC	308170664	346265827	/nfs/dbraw/zinc/26/58/27/346265827.db2.gz	WOUJQPKORKLNTL-SSDOTTSWSA-N	0	0	189.280	0.403	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CSC	308170665	346265905	/nfs/dbraw/zinc/26/59/05/346265905.db2.gz	WOUJQPKORKLNTL-ZETCQYMHSA-N	0	0	189.280	0.403	10	30		ACEERN
Cc1cnn(CCN(C)CC#N)c1	308172149	346266211	/nfs/dbraw/zinc/26/62/11/346266211.db2.gz	CTBLIFDQTQAXNJ-UHFFFAOYSA-N	0	0	178.239	0.647	10	30		ACEERN
N#C[C@@H]1COCCN1CCCCF	308181640	346267033	/nfs/dbraw/zinc/26/70/33/346267033.db2.gz	GUYXXVIHHKLWNQ-SECBINFHSA-N	0	0	186.230	0.960	10	30		ACEERN
C[C@H]1OCC/C1=C/C(=O)NCC#N	308186723	346267059	/nfs/dbraw/zinc/26/70/59/346267059.db2.gz	KKNNKIWDZOJVDX-QHRPWQPMSA-N	0	0	180.207	0.361	10	30		ACEERN
N#CCCCN1C[C@@H](F)C[C@@H]1CO	308186436	346267091	/nfs/dbraw/zinc/26/70/91/346267091.db2.gz	JKWGDISLJMDLBO-DTWKUNHWSA-N	0	0	186.230	0.695	10	30		ACEERN
N#C[C@H]1COCCN1CCCCF	308181641	346267139	/nfs/dbraw/zinc/26/71/39/346267139.db2.gz	GUYXXVIHHKLWNQ-VIFPVBQESA-N	0	0	186.230	0.960	10	30		ACEERN
N#CCCCN1C[C@H](F)C[C@@H]1CO	308186438	346267176	/nfs/dbraw/zinc/26/71/76/346267176.db2.gz	JKWGDISLJMDLBO-RKDXNWHRSA-N	0	0	186.230	0.695	10	30		ACEERN
N#CCCCN1C[C@@H](F)C[C@H]1CO	308186437	346267250	/nfs/dbraw/zinc/26/72/50/346267250.db2.gz	JKWGDISLJMDLBO-IUCAKERBSA-N	0	0	186.230	0.695	10	30		ACEERN
C[C@@H]1OCC/C1=C/C(=O)NCC#N	308186724	346267257	/nfs/dbraw/zinc/26/72/57/346267257.db2.gz	KKNNKIWDZOJVDX-VQKCLUMFSA-N	0	0	180.207	0.361	10	30		ACEERN
N#CCCCN1C[C@H](F)C[C@H]1CO	308186435	346267314	/nfs/dbraw/zinc/26/73/14/346267314.db2.gz	JKWGDISLJMDLBO-BDAKNGLRSA-N	0	0	186.230	0.695	10	30		ACEERN
CNN=Cc1cccc(OC)c1O	308187503	346267586	/nfs/dbraw/zinc/26/75/86/346267586.db2.gz	KNGIGTDCLHAIEE-UHFFFAOYSA-N	0	0	180.207	0.954	10	30		ACEERN
N#CCCCC(=O)N[C@@H]1C[C@H]1CO	308187166	346267910	/nfs/dbraw/zinc/26/79/10/346267910.db2.gz	KFFNQLXUAIFULF-JGVFFNPUSA-N	0	0	182.223	0.177	10	30		ACEERN
O=C1CNC(=O)N1N=CC1(F)CC1	308193591	346268267	/nfs/dbraw/zinc/26/82/67/346268267.db2.gz	QHDUBVOPYMKZBW-UHFFFAOYSA-N	0	0	185.158	0.026	10	30		ACEERN
CNC(=S)NN=C1CCCC(=O)C1	308196516	346268480	/nfs/dbraw/zinc/26/84/80/346268480.db2.gz	STJCYVOPCWWVSM-UHFFFAOYSA-N	0	0	199.279	0.579	10	30		ACEERN
C[C@H](C#N)NC(=O)CCC(C)(C)O	308202430	346269025	/nfs/dbraw/zinc/26/90/25/346269025.db2.gz	ZPEFVVQURFLOPV-SSDOTTSWSA-N	0	0	184.239	0.566	10	30		ACEERN
C#CCNC(=O)/C=C1/CCO[C@@H]1C	308202536	346269169	/nfs/dbraw/zinc/26/91/69/346269169.db2.gz	WHVPYVTXQQURTP-XZZQCUQZSA-N	0	0	179.219	0.471	10	30		ACEERN
C#CCNC(=O)/C=C1/CCO[C@H]1C	308202535	346269147	/nfs/dbraw/zinc/26/91/47/346269147.db2.gz	WHVPYVTXQQURTP-FZGDARCMSA-N	0	0	179.219	0.471	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C(C)(C)CO	308207514	346269937	/nfs/dbraw/zinc/26/99/37/346269937.db2.gz	DETJOSUXPIEWJW-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCCOCC(=O)N[C@H](C)C#N	308210736	346270166	/nfs/dbraw/zinc/27/01/66/346270166.db2.gz	GHVHVXPIMFMOAR-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
CC[C@@H](C)OCC(=O)N[C@H](C)C#N	308211631	346270253	/nfs/dbraw/zinc/27/02/53/346270253.db2.gz	GSRCPVBSCMGQGK-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CC[C@H](C)OCC(=O)N[C@H](C)C#N	308211648	346270467	/nfs/dbraw/zinc/27/04/67/346270467.db2.gz	GSRCPVBSCMGQGK-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
COC[C@@](C)(CCO)NCCC#N	308217750	346270974	/nfs/dbraw/zinc/27/09/74/346270974.db2.gz	AVIHXEZIKRYLTO-SECBINFHSA-N	0	0	186.255	0.277	10	30		ACEERN
CO[C@H](C(=O)N[C@H](C)C#N)C1CC1	308218295	346271000	/nfs/dbraw/zinc/27/10/00/346271000.db2.gz	BBZLPYAKTHMJML-SVRRBLITSA-N	0	0	182.223	0.440	10	30		ACEERN
COCC(C)(C)C(=O)N(C)CC#N	308218928	346271037	/nfs/dbraw/zinc/27/10/37/346271037.db2.gz	BMBOFTBSXFYBDN-UHFFFAOYSA-N	0	0	184.239	0.641	10	30		ACEERN
COC[C@](C)(CCO)NCCC#N	308217752	346271151	/nfs/dbraw/zinc/27/11/51/346271151.db2.gz	AVIHXEZIKRYLTO-VIFPVBQESA-N	0	0	186.255	0.277	10	30		ACEERN
CO[C@@H](C(=O)N[C@H](C)C#N)C1CC1	308218290	346271171	/nfs/dbraw/zinc/27/11/71/346271171.db2.gz	BBZLPYAKTHMJML-HTRCEHHLSA-N	0	0	182.223	0.440	10	30		ACEERN
COC(=O)c1cccc(C=NN)c1	308219831	346271822	/nfs/dbraw/zinc/27/18/22/346271822.db2.gz	BWFCNRWUQUYKOW-UHFFFAOYSA-N	0	0	178.191	0.766	10	30		ACEERN
C=CCNC(=O)N[C@@H](CC)CCO	308225520	346272408	/nfs/dbraw/zinc/27/24/08/346272408.db2.gz	MWGLAJMAFIWJRD-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)N[C@H](CC)CCO	308225518	346272510	/nfs/dbraw/zinc/27/25/10/346272510.db2.gz	MWGLAJMAFIWJRD-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
N#CCNC(=O)COc1ccsc1	308223920	346272650	/nfs/dbraw/zinc/27/26/50/346272650.db2.gz	MICXUHAWGGLLIN-UHFFFAOYSA-N	0	0	196.231	0.767	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H](C)COC	308239016	346273704	/nfs/dbraw/zinc/27/37/04/346273704.db2.gz	RYWVIUWYVXOYAM-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H](C)COC	308239014	346273786	/nfs/dbraw/zinc/27/37/86/346273786.db2.gz	RYWVIUWYVXOYAM-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H](C)COC	308239017	346273850	/nfs/dbraw/zinc/27/38/50/346273850.db2.gz	RYWVIUWYVXOYAM-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H](C)COC	308239013	346273919	/nfs/dbraw/zinc/27/39/19/346273919.db2.gz	RYWVIUWYVXOYAM-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
CC#CCN(CC)CC(=O)N(C)C	308248995	346275248	/nfs/dbraw/zinc/27/52/48/346275248.db2.gz	ANKRLOZAHHCVAI-UHFFFAOYSA-N	0	0	182.267	0.420	10	30		ACEERN
C=CCOCC(=O)N(C)CC(F)F	308249607	346275866	/nfs/dbraw/zinc/27/58/66/346275866.db2.gz	AWBCKFXOWRNJBK-UHFFFAOYSA-N	0	0	193.193	0.913	10	30		ACEERN
CON=CC(=O)Nc1c[nH]nc1C	308249202	346276018	/nfs/dbraw/zinc/27/60/18/346276018.db2.gz	AQSIMLUWRRKDFC-UHFFFAOYSA-N	0	0	182.183	0.289	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@H]1C(=O)OC	308250881	346276075	/nfs/dbraw/zinc/27/60/75/346276075.db2.gz	BOPVLQZTBGLLDU-RNFRBKRXSA-N	0	0	183.207	0.098	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@@H]1C(=O)OC	308250878	346276096	/nfs/dbraw/zinc/27/60/96/346276096.db2.gz	BOPVLQZTBGLLDU-BQBZGAKWSA-N	0	0	183.207	0.098	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H]1C(=O)OC	308250882	346276233	/nfs/dbraw/zinc/27/62/33/346276233.db2.gz	BOPVLQZTBGLLDU-RQJHMYQMSA-N	0	0	183.207	0.098	10	30		ACEERN
C=CCOCC(=O)NC[C@@H]1C[C@H]1C	308251545	346276471	/nfs/dbraw/zinc/27/64/71/346276471.db2.gz	HRUHWSQBWAMEKE-BDAKNGLRSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCOCC(=O)NC[C@H]1C[C@@H]1C	308251546	346276556	/nfs/dbraw/zinc/27/65/56/346276556.db2.gz	HRUHWSQBWAMEKE-DTWKUNHWSA-N	0	0	183.251	0.961	10	30		ACEERN
c1nc(N=NC[C@@H]2CCSC2)n[nH]1	308251592	346276594	/nfs/dbraw/zinc/27/65/94/346276594.db2.gz	FUPGUFHTQZZPPF-LURJTMIESA-N	0	0	197.267	0.956	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N(C)CC#N	308253373	346276656	/nfs/dbraw/zinc/27/66/56/346276656.db2.gz	CNPVUMGCUNWPNC-SECBINFHSA-N	0	0	179.223	0.908	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N(C)CC#N	308253375	346276762	/nfs/dbraw/zinc/27/67/62/346276762.db2.gz	CNPVUMGCUNWPNC-VIFPVBQESA-N	0	0	179.223	0.908	10	30		ACEERN
C=CCOCC(=O)NC[C@H]1C[C@H]1C	308251548	346276817	/nfs/dbraw/zinc/27/68/17/346276817.db2.gz	HRUHWSQBWAMEKE-RKDXNWHRSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCOCC(=O)NC[C@@H]1C[C@@H]1C	308251547	346276857	/nfs/dbraw/zinc/27/68/57/346276857.db2.gz	HRUHWSQBWAMEKE-IUCAKERBSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCCC(=O)N(CC#N)CC#N	308251893	346276876	/nfs/dbraw/zinc/27/68/76/346276876.db2.gz	GBHBXGKDCDHEMN-UHFFFAOYSA-N	0	0	177.207	0.828	10	30		ACEERN
c1nc(N=NC[C@H]2CCSC2)n[nH]1	308251593	346276974	/nfs/dbraw/zinc/27/69/74/346276974.db2.gz	FUPGUFHTQZZPPF-ZCFIWIBFSA-N	0	0	197.267	0.956	10	30		ACEERN
CC[C@@H](OC)C(=O)N(CC)CC#N	308253763	346277527	/nfs/dbraw/zinc/27/75/27/346277527.db2.gz	CTBFWKPOSSKYAK-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CC(C)(C)[C@@H](O)CNC(=O)CC#N	308254280	346277595	/nfs/dbraw/zinc/27/75/95/346277595.db2.gz	JNUVGSNJDCIEAT-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)(C)[C@H](O)CNC(=O)CC#N	308254279	346277615	/nfs/dbraw/zinc/27/76/15/346277615.db2.gz	JNUVGSNJDCIEAT-SSDOTTSWSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@H](OC)C(=O)N(CC)CC#N	308253764	346277630	/nfs/dbraw/zinc/27/76/30/346277630.db2.gz	CTBFWKPOSSKYAK-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
C=C[C@H](CO)NC(=O)C1CC(C)C1	308267220	346278979	/nfs/dbraw/zinc/27/89/79/346278979.db2.gz	QGMDSZMHXPFVAD-AMDVSUOASA-N	0	0	183.251	0.696	10	30		ACEERN
CNN=Cc1c(O)cccc1OC	308267143	346278987	/nfs/dbraw/zinc/27/89/87/346278987.db2.gz	QFFJBHGMGUJYKX-UHFFFAOYSA-N	0	0	180.207	0.954	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H](C)C#N	308271206	346279420	/nfs/dbraw/zinc/27/94/20/346279420.db2.gz	RYXQXHLSPZJFRH-SFYZADRCSA-N	0	0	182.223	0.199	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H](C)C#N	308271202	346279519	/nfs/dbraw/zinc/27/95/19/346279519.db2.gz	RYXQXHLSPZJFRH-HTQZYQBOSA-N	0	0	182.223	0.199	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H](C)C#N	308271204	346279535	/nfs/dbraw/zinc/27/95/35/346279535.db2.gz	RYXQXHLSPZJFRH-JGVFFNPUSA-N	0	0	182.223	0.199	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H](C)C#N	308271208	346279561	/nfs/dbraw/zinc/27/95/61/346279561.db2.gz	RYXQXHLSPZJFRH-YUMQZZPRSA-N	0	0	182.223	0.199	10	30		ACEERN
COC[C@@H](C#N)N[C@@H](C)[C@@H](C)OC	308279325	346280586	/nfs/dbraw/zinc/28/05/86/346280586.db2.gz	XBJGMVABPIRAKM-DJLDLDEBSA-N	0	0	186.255	0.538	10	30		ACEERN
COC[C@H](C#N)N[C@@H](C)[C@@H](C)OC	308279331	346280743	/nfs/dbraw/zinc/28/07/43/346280743.db2.gz	XBJGMVABPIRAKM-YIZRAAEISA-N	0	0	186.255	0.538	10	30		ACEERN
COC(=O)c1coc(C(C)=NN)c1	308283619	346280822	/nfs/dbraw/zinc/28/08/22/346280822.db2.gz	ZCYYIJNDJYTXEY-UHFFFAOYSA-N	0	0	182.179	0.749	10	30		ACEERN
COC[C@@H](C#N)N[C@@H](C)[C@H](C)OC	308279330	346280905	/nfs/dbraw/zinc/28/09/05/346280905.db2.gz	XBJGMVABPIRAKM-XHNCKOQMSA-N	0	0	186.255	0.538	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@@H](C)CO	308286346	346281235	/nfs/dbraw/zinc/28/12/35/346281235.db2.gz	ZFIKYUNTCYCABF-YUMQZZPRSA-N	0	0	186.255	0.489	10	30		ACEERN
C[C@H]1COC(=O)C1=NOCC(F)F	308286456	346281243	/nfs/dbraw/zinc/28/12/43/346281243.db2.gz	DUHZMBYCDJKEJE-BYPYZUCNSA-N	0	0	193.149	0.817	10	30		ACEERN
C=CCNC(=O)N[C@H](C)[C@H](C)CO	308286343	346281291	/nfs/dbraw/zinc/28/12/91/346281291.db2.gz	ZFIKYUNTCYCABF-HTQZYQBOSA-N	0	0	186.255	0.489	10	30		ACEERN
Cc1nc(CCN(C)CC#N)no1	308285240	346281295	/nfs/dbraw/zinc/28/12/95/346281295.db2.gz	BNYKBEQXURMDQC-UHFFFAOYSA-N	0	0	180.211	0.376	10	30		ACEERN
C=CCOCC(=O)NCC[C@@H](C)O	308284242	346281308	/nfs/dbraw/zinc/28/13/08/346281308.db2.gz	YGMMUFDDOXONSW-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C[C@@H](O)CCNC(=O)CCCC#N	308285925	346281326	/nfs/dbraw/zinc/28/13/26/346281326.db2.gz	YZFXZOGAJMWCER-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@H](C)CO	308286345	346281408	/nfs/dbraw/zinc/28/14/08/346281408.db2.gz	ZFIKYUNTCYCABF-SFYZADRCSA-N	0	0	186.255	0.489	10	30		ACEERN
C=CCNC(=O)N[C@H](C)[C@@H](C)CO	308286344	346281466	/nfs/dbraw/zinc/28/14/66/346281466.db2.gz	ZFIKYUNTCYCABF-JGVFFNPUSA-N	0	0	186.255	0.489	10	30		ACEERN
CC1(C=Nn2cn[nH]c2=O)CCC1	308284930	346281513	/nfs/dbraw/zinc/28/15/13/346281513.db2.gz	CZDCAKSVEIDLDK-UHFFFAOYSA-N	0	0	180.211	0.596	10	30		ACEERN
CCc1nnc(CN(C)CC#N)[nH]1	308291586	346282944	/nfs/dbraw/zinc/28/29/44/346282944.db2.gz	FFJDJPAKKQQMRR-UHFFFAOYSA-N	0	0	179.227	0.322	10	30		ACEERN
CC[C@@H](C)[C@@H](O)C(=O)N[C@@H](C)C#N	308293781	346283195	/nfs/dbraw/zinc/28/31/95/346283195.db2.gz	IYXLHXNTRXUWJC-GJMOJQLCSA-N	0	0	184.239	0.422	10	30		ACEERN
CC[C@@H](C)[C@H](O)C(=O)N[C@@H](C)C#N	308293779	346283275	/nfs/dbraw/zinc/28/32/75/346283275.db2.gz	IYXLHXNTRXUWJC-CSMHCCOUSA-N	0	0	184.239	0.422	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)N[C@@H](C)C#N	308293780	346283394	/nfs/dbraw/zinc/28/33/94/346283394.db2.gz	IYXLHXNTRXUWJC-FXQIFTODSA-N	0	0	184.239	0.422	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)N[C@@H](C)C#N	308293777	346283568	/nfs/dbraw/zinc/28/35/68/346283568.db2.gz	IYXLHXNTRXUWJC-BIIVOSGPSA-N	0	0	184.239	0.422	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)N[C@H](C)C#N	308293784	346283681	/nfs/dbraw/zinc/28/36/81/346283681.db2.gz	IYXLHXNTRXUWJC-XLPZGREQSA-N	0	0	184.239	0.422	10	30		ACEERN
C=CCNC(=O)NC[C@@](C)(O)CC	308304285	346284839	/nfs/dbraw/zinc/28/48/39/346284839.db2.gz	NPVNUZCRAYDKQF-VIFPVBQESA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)NC[C@](C)(O)CC	308304284	346284935	/nfs/dbraw/zinc/28/49/35/346284935.db2.gz	NPVNUZCRAYDKQF-SECBINFHSA-N	0	0	186.255	0.633	10	30		ACEERN
CC[C@H](C)[C@@H](O)C(=O)N(C)CC#N	308314547	346286883	/nfs/dbraw/zinc/28/68/83/346286883.db2.gz	ULYFZYZPQKAVQN-JGVFFNPUSA-N	0	0	184.239	0.375	10	30		ACEERN
CC[C@@H](C)[C@H](O)C(=O)N(C)CC#N	308314548	346286928	/nfs/dbraw/zinc/28/69/28/346286928.db2.gz	ULYFZYZPQKAVQN-SFYZADRCSA-N	0	0	184.239	0.375	10	30		ACEERN
CC[C@@H](C)[C@@H](O)C(=O)N(C)CC#N	308314546	346286994	/nfs/dbraw/zinc/28/69/94/346286994.db2.gz	ULYFZYZPQKAVQN-HTQZYQBOSA-N	0	0	184.239	0.375	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)N(C)CC#N	308314549	346287196	/nfs/dbraw/zinc/28/71/96/346287196.db2.gz	ULYFZYZPQKAVQN-YUMQZZPRSA-N	0	0	184.239	0.375	10	30		ACEERN
C=CCCCN1C(=O)N[C@H](C)C1=O	308317422	346287606	/nfs/dbraw/zinc/28/76/06/346287606.db2.gz	WKKSBLNLTWDNEW-SSDOTTSWSA-N	0	0	182.223	0.893	10	30		ACEERN
C=CCCCN1C(=O)N[C@@H](C)C1=O	308317423	346287769	/nfs/dbraw/zinc/28/77/69/346287769.db2.gz	WKKSBLNLTWDNEW-ZETCQYMHSA-N	0	0	182.223	0.893	10	30		ACEERN
CC#CCCSCc1nnn(C)n1	308323546	346289071	/nfs/dbraw/zinc/28/90/71/346289071.db2.gz	DCYZSBXGIJBBRB-UHFFFAOYSA-N	0	0	196.279	0.857	10	30		ACEERN
COCCN(C)C(=O)CCCC#N	308328024	346289658	/nfs/dbraw/zinc/28/96/58/346289658.db2.gz	GVTGXZKQBONONH-UHFFFAOYSA-N	0	0	184.239	0.785	10	30		ACEERN
CCC[C@@H](O)CC(=O)N[C@H](C)C#N	308327980	346289688	/nfs/dbraw/zinc/28/96/88/346289688.db2.gz	GUGXGLFQHNUUMJ-HTQZYQBOSA-N	0	0	184.239	0.566	10	30		ACEERN
C=CCCCN1CCN(C)C(=O)C1	308328168	346289718	/nfs/dbraw/zinc/28/97/18/346289718.db2.gz	GXTXAFSRWIULFB-UHFFFAOYSA-N	0	0	182.267	0.727	10	30		ACEERN
CCC[C@H](O)CC(=O)N[C@H](C)C#N	308327981	346289962	/nfs/dbraw/zinc/28/99/62/346289962.db2.gz	GUGXGLFQHNUUMJ-SFYZADRCSA-N	0	0	184.239	0.566	10	30		ACEERN
C=CCOCC(=O)Nc1cnoc1	308345912	346291932	/nfs/dbraw/zinc/29/19/32/346291932.db2.gz	VGDNGVFOBJMJNW-UHFFFAOYSA-N	0	0	182.179	0.816	10	30		ACEERN
Cn1ccc(C=Nn2cncn2)c1	308361608	346292166	/nfs/dbraw/zinc/29/21/66/346292166.db2.gz	DWOUKPIOALHUOL-UHFFFAOYSA-N	0	0	175.195	0.499	10	30		ACEERN
CCC[C@@](C)(O)C(=O)N[C@H](C)C#N	308363905	346293062	/nfs/dbraw/zinc/29/30/62/346293062.db2.gz	NGCKMZWUXCPSOI-VXNVDRBHSA-N	0	0	184.239	0.566	10	30		ACEERN
CCC[C@](C)(O)C(=O)N[C@H](C)C#N	308363902	346293410	/nfs/dbraw/zinc/29/34/10/346293410.db2.gz	NGCKMZWUXCPSOI-APPZFPTMSA-N	0	0	184.239	0.566	10	30		ACEERN
CN1CCC(=NN2CCOCC2)C1	308375098	346293739	/nfs/dbraw/zinc/29/37/39/346293739.db2.gz	RUJISLGOSYETFT-UHFFFAOYSA-N	0	0	183.255	0.010	10	30		ACEERN
Cc1[nH]cnc1C=Nn1cnnc1	308370480	346293815	/nfs/dbraw/zinc/29/38/15/346293815.db2.gz	KNSLTXHIZZYMKK-UHFFFAOYSA-N	0	0	176.183	0.192	10	30		ACEERN
N#CC=NNC(=S)NC1CCCC1	308374266	346294133	/nfs/dbraw/zinc/29/41/33/346294133.db2.gz	MJCFNZNGEBTNPY-UHFFFAOYSA-N	0	0	196.279	0.902	10	30		ACEERN
N#CC=NN1C(=S)N=NC1C1CC1	308376277	346294532	/nfs/dbraw/zinc/29/45/32/346294532.db2.gz	NRTGXDVTKXRESM-UHFFFAOYSA-N	0	0	193.235	0.802	10	30		ACEERN
CON=CC(=O)Nc1n[nH]cc1C	308376136	346294612	/nfs/dbraw/zinc/29/46/12/346294612.db2.gz	SGLIJDURJJGPMM-UHFFFAOYSA-N	0	0	182.183	0.289	10	30		ACEERN
Cc1cc(C=NNC(N)=S)c(C)[nH]1	308384215	346295068	/nfs/dbraw/zinc/29/50/68/346295068.db2.gz	SQCLPDYJHYCBMP-UHFFFAOYSA-N	0	0	196.279	0.799	10	30		ACEERN
N#CCNC(=O)CCOCC1CC1	308386105	346296102	/nfs/dbraw/zinc/29/61/02/346296102.db2.gz	UNTYHCZBXWUIRY-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
Cc1[nH]nc2ncc(C=NN)cc12	308389039	346296113	/nfs/dbraw/zinc/29/61/13/346296113.db2.gz	WUAOMEVSCVGWFP-UHFFFAOYSA-N	0	0	175.195	0.559	10	30		ACEERN
O=C1C=C(Nn2cnnc2)CCC1	308387494	346296117	/nfs/dbraw/zinc/29/61/17/346296117.db2.gz	VSHPVVBPXXPHCM-UHFFFAOYSA-N	0	0	178.195	0.625	10	30		ACEERN
C[C@H](O)CNCc1nc(C#N)cs1	308387029	346296245	/nfs/dbraw/zinc/29/62/45/346296245.db2.gz	VGRKXEHTAZZAOB-LURJTMIESA-N	0	0	197.263	0.485	10	30		ACEERN
COCCCCC(=O)N[C@H](C)C#N	308388610	346296259	/nfs/dbraw/zinc/29/62/59/346296259.db2.gz	YLWBFMNLDXKNDG-MRVPVSSYSA-N	0	0	184.239	0.831	10	30		ACEERN
COCCN(CC#N)[C@@H]1CCOC1	308390042	346296540	/nfs/dbraw/zinc/29/65/40/346296540.db2.gz	YZSQWBDBOUJPEL-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
CO[C@@H](C(=O)N[C@H](C)C#N)C(C)C	308391232	346296553	/nfs/dbraw/zinc/29/65/53/346296553.db2.gz	ZRWMNBGBLPIPNL-HTQZYQBOSA-N	0	0	184.239	0.686	10	30		ACEERN
COCCN(CC#N)[C@H]1CCOC1	308390044	346296676	/nfs/dbraw/zinc/29/66/76/346296676.db2.gz	YZSQWBDBOUJPEL-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
C[C@@H](CO)NCc1nc(C#N)cs1	308390952	346296721	/nfs/dbraw/zinc/29/67/21/346296721.db2.gz	YGXZFRNNXWRFDV-LURJTMIESA-N	0	0	197.263	0.485	10	30		ACEERN
CO[C@H](C(=O)N[C@H](C)C#N)C(C)C	308391235	346296846	/nfs/dbraw/zinc/29/68/46/346296846.db2.gz	ZRWMNBGBLPIPNL-SFYZADRCSA-N	0	0	184.239	0.686	10	30		ACEERN
C[C@H](CO)NCc1nc(C#N)cs1	308390955	346296935	/nfs/dbraw/zinc/29/69/35/346296935.db2.gz	YGXZFRNNXWRFDV-ZCFIWIBFSA-N	0	0	197.263	0.485	10	30		ACEERN
C=CCN(C)C(=O)CC(=O)OCC	308394626	346297378	/nfs/dbraw/zinc/29/73/78/346297378.db2.gz	CPMCNALYDNHHJF-UHFFFAOYSA-N	0	0	185.223	0.584	10	30		ACEERN
S=C1N=NCN1N=Cc1c[nH]cn1	308394801	346297451	/nfs/dbraw/zinc/29/74/51/346297451.db2.gz	CQJWYFKDXUQMLE-UHFFFAOYSA-N	0	0	194.223	0.172	10	30		ACEERN
COCCCN1CC[C@](F)(C#N)C1	308398832	346298204	/nfs/dbraw/zinc/29/82/04/346298204.db2.gz	GBSMPZAEHHOVFD-VIFPVBQESA-N	0	0	186.230	0.960	10	30		ACEERN
COCCCN1CC[C@@](F)(C#N)C1	308398829	346298330	/nfs/dbraw/zinc/29/83/30/346298330.db2.gz	GBSMPZAEHHOVFD-SECBINFHSA-N	0	0	186.230	0.960	10	30		ACEERN
C=CCNC(=O)NCC1(O)CCC1	308404837	346299030	/nfs/dbraw/zinc/29/90/30/346299030.db2.gz	KZRVDBFCIPOAGK-UHFFFAOYSA-N	0	0	184.239	0.387	10	30		ACEERN
CCO[C@@H](CC)C(=O)N[C@H](C)C#N	308417847	346300223	/nfs/dbraw/zinc/30/02/23/346300223.db2.gz	NTOIVFINFFCNGN-SFYZADRCSA-N	0	0	184.239	0.830	10	30		ACEERN
CCO[C@H](CC)C(=O)N[C@H](C)C#N	308417844	346300348	/nfs/dbraw/zinc/30/03/48/346300348.db2.gz	NTOIVFINFFCNGN-HTQZYQBOSA-N	0	0	184.239	0.830	10	30		ACEERN
CON=Cc1c[nH]c2nccnc12	308426274	346301647	/nfs/dbraw/zinc/30/16/47/346301647.db2.gz	RKNMHSWAMZCALW-UHFFFAOYSA-N	0	0	176.179	0.938	10	30		ACEERN
CN(CC#N)CCc1cncn1C	308446955	346303947	/nfs/dbraw/zinc/30/39/47/346303947.db2.gz	BQKPVSRYVUFCNN-UHFFFAOYSA-N	0	0	178.239	0.418	10	30		ACEERN
CN(CC1(CO)CC1)C(=O)CC#N	308456907	346304379	/nfs/dbraw/zinc/30/43/79/346304379.db2.gz	GGQMASXBNLBZFL-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
CO[C@@H](C)C(=O)N(CC#N)C1CC1	308463243	346305135	/nfs/dbraw/zinc/30/51/35/346305135.db2.gz	IEIIBDPAOJUREV-ZETCQYMHSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@H](C)C(=O)N(CC#N)C1CC1	308463239	346305188	/nfs/dbraw/zinc/30/51/88/346305188.db2.gz	IEIIBDPAOJUREV-SSDOTTSWSA-N	0	0	182.223	0.536	10	30		ACEERN
C=C1CC[NH+](C[C@H](O)COC)CC1	308460829	346305473	/nfs/dbraw/zinc/30/54/73/346305473.db2.gz	HJLQTEFYPLOAET-JTQLQIEISA-N	0	0	185.267	0.646	10	30		ACEERN
C=CC[N@@H+](C)C[C@](C)(O)C(=O)OC	308477405	346305759	/nfs/dbraw/zinc/30/57/59/346305759.db2.gz	MHZKUGGHNVDUPW-VIFPVBQESA-N	0	0	187.239	0.028	10	30		ACEERN
C=CC[N@@H+](C)C[C@@](C)(O)C(=O)OC	308477404	346305834	/nfs/dbraw/zinc/30/58/34/346305834.db2.gz	MHZKUGGHNVDUPW-SECBINFHSA-N	0	0	187.239	0.028	10	30		ACEERN
N#Cc1nccn1CCCCC(N)=O	308494163	346307558	/nfs/dbraw/zinc/30/75/58/346307558.db2.gz	SFUTUBMLGIBAAP-UHFFFAOYSA-N	0	0	192.222	0.410	10	30		ACEERN
CC[C@@H](NC(=O)[C@H](C)C#N)C(=O)OC	308495620	346308257	/nfs/dbraw/zinc/30/82/57/346308257.db2.gz	SRCMRALFCHPYPB-RNFRBKRXSA-N	0	0	198.222	0.214	10	30		ACEERN
CC[C@@H](NC(=O)[C@@H](C)C#N)C(=O)OC	308495619	346308364	/nfs/dbraw/zinc/30/83/64/346308364.db2.gz	SRCMRALFCHPYPB-NKWVEPMBSA-N	0	0	198.222	0.214	10	30		ACEERN
COC[C@H](C)C(=O)NC1(C#N)CC1	308502131	346308605	/nfs/dbraw/zinc/30/86/05/346308605.db2.gz	XMZYFZDQGVLGJZ-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
COC[C@@H](C)C(=O)NC1(C#N)CC1	308502129	346309256	/nfs/dbraw/zinc/30/92/56/346309256.db2.gz	XMZYFZDQGVLGJZ-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
COC[C@@H](C)C(=O)NC[C@H](C)C#N	308506701	346309497	/nfs/dbraw/zinc/30/94/97/346309497.db2.gz	ZNEHWHCWHGZHKN-HTQZYQBOSA-N	0	0	184.239	0.545	10	30		ACEERN
COC[C@@H](C)C(=O)NC[C@@H](C)C#N	308506705	346309557	/nfs/dbraw/zinc/30/95/57/346309557.db2.gz	ZNEHWHCWHGZHKN-JGVFFNPUSA-N	0	0	184.239	0.545	10	30		ACEERN
COC[C@H](C)C(=O)NC[C@@H](C)C#N	308506710	346309592	/nfs/dbraw/zinc/30/95/92/346309592.db2.gz	ZNEHWHCWHGZHKN-YUMQZZPRSA-N	0	0	184.239	0.545	10	30		ACEERN
COC[C@H](C)C(=O)NC[C@H](C)C#N	308506707	346309671	/nfs/dbraw/zinc/30/96/71/346309671.db2.gz	ZNEHWHCWHGZHKN-SFYZADRCSA-N	0	0	184.239	0.545	10	30		ACEERN
C=CCOCCNC(=O)C(C)(C)C#N	308526664	346310760	/nfs/dbraw/zinc/31/07/60/346310760.db2.gz	JCOKTSRTYSOUIJ-UHFFFAOYSA-N	0	0	196.250	0.855	10	30		ACEERN
Cn1ccnc1CNCC1(C#N)CC1	308550650	346312264	/nfs/dbraw/zinc/31/22/64/346312264.db2.gz	WDTNPBISQZXDLQ-UHFFFAOYSA-N	0	0	190.250	0.813	10	30		ACEERN
COC(=O)CC1(NCC#N)CCCC1	308574162	346313048	/nfs/dbraw/zinc/31/30/48/346313048.db2.gz	CWKMWRRYIAWPIM-UHFFFAOYSA-N	0	0	196.250	0.975	10	30		ACEERN
COc1ccc(/C=N/CCO)c(O)c1	308624290	346315488	/nfs/dbraw/zinc/31/54/88/346315488.db2.gz	IYZHUQHAPYOQTC-YRNVUSSQSA-N	0	0	195.218	0.812	10	30		ACEERN
CNC(=O)[C@@H]([NH2+]CCCC#N)C(C)C	308633468	346315836	/nfs/dbraw/zinc/31/58/36/346315836.db2.gz	ZZJJOAJSBWKMJR-VIFPVBQESA-N	0	0	197.282	0.650	10	30		ACEERN
CC(C)(C[NH+]1CCCC1)NCC#N	308633040	346315949	/nfs/dbraw/zinc/31/59/49/346315949.db2.gz	IHEREQBLHSHWRY-UHFFFAOYSA-N	0	0	181.283	0.974	10	30		ACEERN
CNC(=O)[C@H]([NH2+]CCCC#N)C(C)C	308633467	346316154	/nfs/dbraw/zinc/31/61/54/346316154.db2.gz	ZZJJOAJSBWKMJR-SECBINFHSA-N	0	0	197.282	0.650	10	30		ACEERN
CN(CC#N)C(=O)CCn1ccnc1	308641600	346316894	/nfs/dbraw/zinc/31/68/94/346316894.db2.gz	DLHNIBLDQMWKRT-UHFFFAOYSA-N	0	0	192.222	0.255	10	30		ACEERN
N#CCCCNC(=O)Cn1ccnc1	308658074	346317541	/nfs/dbraw/zinc/31/75/41/346317541.db2.gz	OJSZSHXQNMCKNU-UHFFFAOYSA-N	0	0	192.222	0.303	10	30		ACEERN
C[C@@H](CC#N)NC(=O)Cn1ccnc1	308658227	346317563	/nfs/dbraw/zinc/31/75/63/346317563.db2.gz	OLTBSYDOTCSBMQ-QMMMGPOBSA-N	0	0	192.222	0.301	10	30		ACEERN
C[C@@H](C#N)CNC(=O)Cn1ccnc1	308711162	346318234	/nfs/dbraw/zinc/31/82/34/346318234.db2.gz	YVOVVYMAXYHYIZ-QMMMGPOBSA-N	0	0	192.222	0.159	10	30		ACEERN
CCN(CC#N)C(=O)Cn1ccnc1	308708254	346318296	/nfs/dbraw/zinc/31/82/96/346318296.db2.gz	XOCICKYBDXKHQH-UHFFFAOYSA-N	0	0	192.222	0.255	10	30		ACEERN
CC[C@H](C#N)NC(=O)Cn1ccnc1	308703805	346318413	/nfs/dbraw/zinc/31/84/13/346318413.db2.gz	VXRIZXRYYCIMPG-MRVPVSSYSA-N	0	0	192.222	0.301	10	30		ACEERN
C[C@H](C#N)CNC(=O)Cn1ccnc1	308711161	346318449	/nfs/dbraw/zinc/31/84/49/346318449.db2.gz	YVOVVYMAXYHYIZ-MRVPVSSYSA-N	0	0	192.222	0.159	10	30		ACEERN
COC(=O)CCCn1cc(C#N)cn1	308690640	346318614	/nfs/dbraw/zinc/31/86/14/346318614.db2.gz	RIOYGWOMKMAVMT-UHFFFAOYSA-N	0	0	193.206	0.708	10	30		ACEERN
CC[C@@H](C#N)NC(=O)Cn1ccnc1	308703812	346318630	/nfs/dbraw/zinc/31/86/30/346318630.db2.gz	VXRIZXRYYCIMPG-QMMMGPOBSA-N	0	0	192.222	0.301	10	30		ACEERN
CC1(C)COCC1=NNC(N)=S	312973692	346321322	/nfs/dbraw/zinc/32/13/22/346321322.db2.gz	KTAPAIGWEJJQHV-UHFFFAOYSA-N	0	0	187.268	0.232	10	30		ACEERN
COCCN(CC#N)C[C@H](C)OC	316425490	346321660	/nfs/dbraw/zinc/32/16/60/346321660.db2.gz	AHJIMVIFKJXWNJ-VIFPVBQESA-N	0	0	186.255	0.493	10	30		ACEERN
COCCN(CC#N)C[C@@H](C)OC	316425487	346321746	/nfs/dbraw/zinc/32/17/46/346321746.db2.gz	AHJIMVIFKJXWNJ-SECBINFHSA-N	0	0	186.255	0.493	10	30		ACEERN
N#CCCC[N@H+]1CCC[C@](O)(CO)C1	313639134	346321758	/nfs/dbraw/zinc/32/17/58/346321758.db2.gz	OLQDCXKNPWRCAX-SNVBAGLBSA-N	0	0	198.266	0.109	10	30		ACEERN
N#CCCC[N@H+]1CCC[C@@](O)(CO)C1	313639131	346322029	/nfs/dbraw/zinc/32/20/29/346322029.db2.gz	OLQDCXKNPWRCAX-JTQLQIEISA-N	0	0	198.266	0.109	10	30		ACEERN
CC(=NC(N)=S)N(C)C	334138392	346326315	/nfs/dbraw/zinc/32/63/15/346326315.db2.gz	SZCZDSRYTNGUCJ-UHFFFAOYSA-N	0	0	145.231	0.210	10	30		ACEERN
CN1CN(CCC(C)(C)C#N)CC1=O	334178800	346330024	/nfs/dbraw/zinc/33/00/24/346330024.db2.gz	DHELIPQDNQNCIM-UHFFFAOYSA-N	0	0	195.266	0.658	10	30		ACEERN
C[C@H](C#N)CN(C)[C@@H]1CCCNC1=O	334193177	346331125	/nfs/dbraw/zinc/33/11/25/346331125.db2.gz	SCTXNTOBAJJDNL-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H](C#N)CN(C)[C@H]1CCCNC1=O	334193169	346331281	/nfs/dbraw/zinc/33/12/81/346331281.db2.gz	SCTXNTOBAJJDNL-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CC#CCNC(=O)N[C@@H]1CCCOC1	334198898	346331619	/nfs/dbraw/zinc/33/16/19/346331619.db2.gz	MGBDCAMIJZQFBP-SECBINFHSA-N	0	0	196.250	0.488	10	30		ACEERN
CC1CN(C(=O)c2ccc(C#N)[nH]2)C1	334237130	346333707	/nfs/dbraw/zinc/33/37/07/346333707.db2.gz	IRNZAKGDGPQGES-UHFFFAOYSA-N	0	0	189.218	0.978	10	30		ACEERN
CC1CN(C(=O)c2cc(C#N)c[nH]2)C1	334766044	346363151	/nfs/dbraw/zinc/36/31/51/346363151.db2.gz	QLCKRKGIPOXURA-UHFFFAOYSA-N	0	0	189.218	0.978	10	30		ACEERN
CC#CCN1CCN(C(=O)CC)C1	335099062	346378683	/nfs/dbraw/zinc/37/86/83/346378683.db2.gz	SVHKFKDAPWZIJM-UHFFFAOYSA-N	0	0	180.251	0.521	10	30		ACEERN
CC#CCN(C)C(=O)c1ccnnc1	335126172	346380082	/nfs/dbraw/zinc/38/00/82/346380082.db2.gz	LJECFUYMNMHPOA-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
CCC(=O)N1CCN(CC#N)C1	335124014	346380201	/nfs/dbraw/zinc/38/02/01/346380201.db2.gz	GSAWQPBCYGNYGI-UHFFFAOYSA-N	0	0	167.212	0.022	10	30		ACEERN
CCC(=O)N1CCN(CCC#N)C1	335123992	346380323	/nfs/dbraw/zinc/38/03/23/346380323.db2.gz	GLSOPUSSSKVYJR-UHFFFAOYSA-N	0	0	181.239	0.412	10	30		ACEERN
Cc1cc(C#N)c(=O)n(CCF)c1	335461222	346399266	/nfs/dbraw/zinc/39/92/66/346399266.db2.gz	CFIPJLFUXDWHGS-UHFFFAOYSA-N	0	0	180.182	0.998	10	30		ACEERN
CC#CCN1C[C@@H]2CC[C@H](C1)O2	335890343	346426400	/nfs/dbraw/zinc/42/64/00/346426400.db2.gz	CLRLSLNPIKWNMN-AOOOYVTPSA-N	0	0	165.236	0.873	10	30		ACEERN
CC#CCCN1CCN(C)C(=O)C1	336171853	346442500	/nfs/dbraw/zinc/44/25/00/346442500.db2.gz	AIPATSSHMACNQE-UHFFFAOYSA-N	0	0	180.251	0.174	10	30		ACEERN
C[C@H](CO)NC(=O)CC1(C#N)CC1	378742098	346483951	/nfs/dbraw/zinc/48/39/51/346483951.db2.gz	JPQDBLGFJASJDM-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C[C@@H](N[C@@H]1CCO[C@@H]1C)C(=O)OC	378671165	346483382	/nfs/dbraw/zinc/48/33/82/346483382.db2.gz	KDAVKXTUIJDDKY-IWSPIJDZSA-N	0	0	199.250	0.481	10	30		ACEERN
CNC(=S)NN=C1CC[C@H]2C[C@@H]12	378682234	346483921	/nfs/dbraw/zinc/48/39/21/346483921.db2.gz	XRZXUJREPMZZCF-NTSWFWBYSA-N	0	0	183.280	0.866	10	30		ACEERN
C=C[C@@H](N[C@@H]1C[C@H]1C)C(=O)OC	378721200	346483973	/nfs/dbraw/zinc/48/39/73/346483973.db2.gz	GFJUSRIJYUJHCM-BWZBUEFSSA-N	0	0	169.224	0.712	10	30		ACEERN
COC[C@@H]1C[C@H](OC)CN1CC#N	378678721	346484038	/nfs/dbraw/zinc/48/40/38/346484038.db2.gz	SNBOFLLXJNEPSJ-IUCAKERBSA-N	0	0	184.239	0.246	10	30		ACEERN
C[C@@H](CO)NC(=O)CC1(C#N)CC1	378742099	346484153	/nfs/dbraw/zinc/48/41/53/346484153.db2.gz	JPQDBLGFJASJDM-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
CC(=NN)c1c[nH]nc1C	378797651	346484642	/nfs/dbraw/zinc/48/46/42/346484642.db2.gz	RKOVQHSRSVQAQB-UHFFFAOYSA-N	0	0	138.174	0.401	10	30		ACEERN
S=C1N=NCN1N=Cc1cocn1	378794186	346484674	/nfs/dbraw/zinc/48/46/74/346484674.db2.gz	PABSDMVTOWOWII-UHFFFAOYSA-N	0	0	195.207	0.437	10	30		ACEERN
CO[C@](C)(C=NN)C1CC1	378864779	346485041	/nfs/dbraw/zinc/48/50/41/346485041.db2.gz	YBPMTZHDSFVCJY-SSDOTTSWSA-N	0	0	142.202	0.746	10	30		ACEERN
CO[C@@](C)(C=NN)C1CC1	378864780	346485045	/nfs/dbraw/zinc/48/50/45/346485045.db2.gz	YBPMTZHDSFVCJY-ZETCQYMHSA-N	0	0	142.202	0.746	10	30		ACEERN
CN(CC#N)C(=O)CC1(C#N)CC1	378860131	346485127	/nfs/dbraw/zinc/48/51/27/346485127.db2.gz	OHIQINCZYGFYEN-UHFFFAOYSA-N	0	0	177.207	0.662	10	30		ACEERN
CON=C[C@@H](C)OC	378865305	346485236	/nfs/dbraw/zinc/48/52/36/346485236.db2.gz	ZARODGHVFHHWQB-RXMQYKEDSA-N	0	0	117.148	0.654	10	30		ACEERN
CC(=Nn1cncn1)c1cc[nH]n1	378863843	346485296	/nfs/dbraw/zinc/48/52/96/346485296.db2.gz	WHKGMDUQIGLFLF-UHFFFAOYSA-N	0	0	176.183	0.274	10	30		ACEERN
CON=Cc1cocn1	378860600	346485416	/nfs/dbraw/zinc/48/54/16/346485416.db2.gz	PEUPRBQSLSVIPJ-UHFFFAOYSA-N	0	0	126.115	0.655	10	30		ACEERN
C(=Nn1cncn1)[C@@H]1CCCOC1	378869946	346485956	/nfs/dbraw/zinc/48/59/56/346485956.db2.gz	LFKTWXKIIVABKI-QMMMGPOBSA-N	0	0	180.211	0.539	10	30		ACEERN
NC(=S)NN=C1CC[C@H]2C[C@@H]12	378894027	346486026	/nfs/dbraw/zinc/48/60/26/346486026.db2.gz	BHMZAQSMJBSRHP-CRCLSJGQSA-N	0	0	169.253	0.606	10	30		ACEERN
C(=Nn1cncn1)[C@H]1CCCOC1	378869945	346486019	/nfs/dbraw/zinc/48/60/19/346486019.db2.gz	LFKTWXKIIVABKI-MRVPVSSYSA-N	0	0	180.211	0.539	10	30		ACEERN
C=CCOCCn1ccnc1C#N	378872685	346486103	/nfs/dbraw/zinc/48/61/03/346486103.db2.gz	RTXGPNRWKSEFBE-UHFFFAOYSA-N	0	0	177.207	0.957	10	30		ACEERN
Cc1c[nH]nc1C=Nn1cncn1	378865307	346486147	/nfs/dbraw/zinc/48/61/47/346486147.db2.gz	ZAXHOTVFSXFXJN-UHFFFAOYSA-N	0	0	176.183	0.192	10	30		ACEERN
C=CCNC(=O)CC1(C#N)CC1	378869712	346486219	/nfs/dbraw/zinc/48/62/19/346486219.db2.gz	KOBZIDRCRXWINO-UHFFFAOYSA-N	0	0	164.208	0.982	10	30		ACEERN
NC(=S)NN=C1CC[C@@H]2C[C@H]12	378894029	346486288	/nfs/dbraw/zinc/48/62/88/346486288.db2.gz	BHMZAQSMJBSRHP-UHNVWZDZSA-N	0	0	169.253	0.606	10	30		ACEERN
CON=C[C@H](C)OC	378865306	346486353	/nfs/dbraw/zinc/48/63/53/346486353.db2.gz	ZARODGHVFHHWQB-YFKPBYRVSA-N	0	0	117.148	0.654	10	30		ACEERN
C=CCN(C)[C@H](C)C(=O)OC	378904270	346486752	/nfs/dbraw/zinc/48/67/52/346486752.db2.gz	DEJIGMSRIQJXPH-SSDOTTSWSA-N	0	0	157.213	0.666	10	30		ACEERN
NC(=S)NN=C[C@H]1CCSC1	378962759	346486879	/nfs/dbraw/zinc/48/68/79/346486879.db2.gz	ZLRJLMVMZWCNRM-RXMQYKEDSA-N	0	0	189.309	0.559	10	30		ACEERN
NC(=S)NN=C[C@@H]1CCSC1	378962760	346486891	/nfs/dbraw/zinc/48/68/91/346486891.db2.gz	ZLRJLMVMZWCNRM-YFKPBYRVSA-N	0	0	189.309	0.559	10	30		ACEERN
Cc1n[nH]cc1C=NN(C)C	378919128	346487072	/nfs/dbraw/zinc/48/70/72/346487072.db2.gz	OFDVJWHYJQNAFS-UHFFFAOYSA-N	0	0	152.201	0.614	10	30		ACEERN
CON=Cc1c[nH]nc1C	378972583	346487514	/nfs/dbraw/zinc/48/75/14/346487514.db2.gz	GOPNAVOLFFPRTJ-UHFFFAOYSA-N	0	0	139.158	0.698	10	30		ACEERN
Cc1n[nH]c(C)c1C=NN	378964842	346487517	/nfs/dbraw/zinc/48/75/17/346487517.db2.gz	VUQGWJGVIHXNBB-UHFFFAOYSA-N	0	0	138.174	0.319	10	30		ACEERN
C[C@H]1CCC1=NNC(N)=S	378975263	346487581	/nfs/dbraw/zinc/48/75/81/346487581.db2.gz	OZOCMRFRWDNECP-BYPYZUCNSA-N	0	0	157.242	0.606	10	30		ACEERN
C=CCNC(=O)[C@@H](C)COC	379235388	346489685	/nfs/dbraw/zinc/48/96/85/346489685.db2.gz	RTWYOFKMXUNYIE-ZETCQYMHSA-N	0	0	157.213	0.571	10	30		ACEERN
C[C@@H]1CCC1=NNC(N)=S	378975265	346487704	/nfs/dbraw/zinc/48/77/04/346487704.db2.gz	OZOCMRFRWDNECP-SCSAIBSYSA-N	0	0	157.242	0.606	10	30		ACEERN
CCON=Cc1c[nH]cn1	378965232	346487709	/nfs/dbraw/zinc/48/77/09/346487709.db2.gz	XOWYIOCCNSJGNM-UHFFFAOYSA-N	0	0	139.158	0.780	10	30		ACEERN
CON=Cc1ncccc1O	378980050	346488342	/nfs/dbraw/zinc/48/83/42/346488342.db2.gz	RBNXVWFNGPJWKX-UHFFFAOYSA-N	0	0	152.153	0.768	10	30		ACEERN
CC=NOC(=O)NCC	378996828	346488369	/nfs/dbraw/zinc/48/83/69/346488369.db2.gz	OJFKTSUHIVWFTK-UHFFFAOYSA-N	0	0	130.147	0.738	10	30		ACEERN
N#CCN(CCCO)C1CC1	379038021	346488397	/nfs/dbraw/zinc/48/83/97/346488397.db2.gz	HCLGIAPMBVIEKC-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
CCN(C)N=Cc1c[nH]cn1	379157131	346489062	/nfs/dbraw/zinc/48/90/62/346489062.db2.gz	FPMHKVQDJIMJMJ-UHFFFAOYSA-N	0	0	152.201	0.695	10	30		ACEERN
CCCNC(=S)NN=CC#N	379173747	346489268	/nfs/dbraw/zinc/48/92/68/346489268.db2.gz	MBJVLNSHCWUUPU-UHFFFAOYSA-N	0	0	170.241	0.370	10	30		ACEERN
C=CCOCC(=O)NCCC	379150232	346489298	/nfs/dbraw/zinc/48/92/98/346489298.db2.gz	BTKHUOBZBHFGND-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CCNC(=O)[C@H](C)COC	379235387	346489731	/nfs/dbraw/zinc/48/97/31/346489731.db2.gz	RTWYOFKMXUNYIE-SSDOTTSWSA-N	0	0	157.213	0.571	10	30		ACEERN
C=CCCO[C@H](C)C(=O)NC	379216031	346489863	/nfs/dbraw/zinc/48/98/63/346489863.db2.gz	HJKXJQQGFVBCJV-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
CC(C)=NN=c1cc[nH]n1C	379208425	346490043	/nfs/dbraw/zinc/49/00/43/346490043.db2.gz	COWXEICDRSHHTJ-UHFFFAOYSA-N	0	0	152.201	0.650	10	30		ACEERN
C=CCCO[C@@H](C)C(=O)NC	379216032	346490119	/nfs/dbraw/zinc/49/01/19/346490119.db2.gz	HJKXJQQGFVBCJV-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
CNN=Cc1c(C)n[nH]c1C	379279080	346491359	/nfs/dbraw/zinc/49/13/59/346491359.db2.gz	BTNBRXYRHPVKJK-UHFFFAOYSA-N	0	0	152.201	0.580	10	30		ACEERN
CON=CC(=O)N[C@H]1C[C@@H]1C	379307899	346491933	/nfs/dbraw/zinc/49/19/33/346491933.db2.gz	WOPXFSPNZORLPZ-WDSKDSINSA-N	0	0	156.185	0.143	10	30		ACEERN
CON=CC(=O)N[C@H]1C[C@H]1C	379307898	346492040	/nfs/dbraw/zinc/49/20/40/346492040.db2.gz	WOPXFSPNZORLPZ-RITPCOANSA-N	0	0	156.185	0.143	10	30		ACEERN
CON=CC(=O)N[C@@H]1C[C@@H]1C	379307897	346492056	/nfs/dbraw/zinc/49/20/56/346492056.db2.gz	WOPXFSPNZORLPZ-NTSWFWBYSA-N	0	0	156.185	0.143	10	30		ACEERN
C=CCNC(=O)N[C@H](C)CCO	379314164	346493469	/nfs/dbraw/zinc/49/34/69/346493469.db2.gz	LVRKFJWALFKYIC-SSDOTTSWSA-N	0	0	172.228	0.243	10	30		ACEERN
C[C@H](C#N)CNCc1cn[nH]c1	379320251	346495433	/nfs/dbraw/zinc/49/54/33/346495433.db2.gz	VNEMVPKJLBPYHS-SSDOTTSWSA-N	0	0	164.212	0.659	10	30		ACEERN
C[C@@H](C#N)CNCc1cn[nH]c1	379320252	346495762	/nfs/dbraw/zinc/49/57/62/346495762.db2.gz	VNEMVPKJLBPYHS-ZETCQYMHSA-N	0	0	164.212	0.659	10	30		ACEERN
CCOCC(=O)NC1(C#N)CC1	379325022	346496948	/nfs/dbraw/zinc/49/69/48/346496948.db2.gz	ANHUHZDHCMRQHR-UHFFFAOYSA-N	0	0	168.196	0.195	10	30		ACEERN
C=CCC[N@H+]1CCC[C@H]1C(N)=O	379325416	346497080	/nfs/dbraw/zinc/49/70/80/346497080.db2.gz	CEDLJBQUPVUTDH-QMMMGPOBSA-N	0	0	168.240	0.512	10	30		ACEERN
C=C[C@H](N[C@@H](C)CF)C(=O)OC	379325708	346497346	/nfs/dbraw/zinc/49/73/46/346497346.db2.gz	DNKMLLUQDLWKRN-BQBZGAKWSA-N	0	0	175.203	0.662	10	30		ACEERN
C=C[C@@H](N[C@@H](C)CF)C(=O)OC	379325709	346497425	/nfs/dbraw/zinc/49/74/25/346497425.db2.gz	DNKMLLUQDLWKRN-NKWVEPMBSA-N	0	0	175.203	0.662	10	30		ACEERN
C[C@H](C#N)NC(=O)COC(F)F	379328852	346498793	/nfs/dbraw/zinc/49/87/93/346498793.db2.gz	RLJDKSSFDZLQKA-SCSAIBSYSA-N	0	0	178.138	0.254	10	30		ACEERN
C=CCN(CC#N)CC(=O)OC	379331479	346500037	/nfs/dbraw/zinc/50/00/37/346500037.db2.gz	DHWIFIHDLQFRGD-UHFFFAOYSA-N	0	0	168.196	0.171	10	30		ACEERN
CN(CCCO)CC1(C#N)CC1	379333312	346501231	/nfs/dbraw/zinc/50/12/31/346501231.db2.gz	LRSDSRZWGKKATH-UHFFFAOYSA-N	0	0	168.240	0.604	10	30		ACEERN
C=CCNC(=O)N(C)CCOC	379335545	346501825	/nfs/dbraw/zinc/50/18/25/346501825.db2.gz	OTINKWFZTGZJCL-UHFFFAOYSA-N	0	0	172.228	0.460	10	30		ACEERN
CN(CCC#N)CC1(CO)CC1	379336465	346501933	/nfs/dbraw/zinc/50/19/33/346501933.db2.gz	QLSNURJFZCFNPV-UHFFFAOYSA-N	0	0	168.240	0.604	10	30		ACEERN
CSCC(=O)N(CC#N)CC#N	379336768	346502175	/nfs/dbraw/zinc/50/21/75/346502175.db2.gz	SFZIDPQUAVTLGP-UHFFFAOYSA-N	0	0	183.236	0.225	10	30		ACEERN
C[C@H](NCCC#N)c1cn[nH]c1	379335769	346501997	/nfs/dbraw/zinc/50/19/97/346501997.db2.gz	VWYMJRPURNHVDU-ZETCQYMHSA-N	0	0	164.212	0.974	10	30		ACEERN
C[C@@H](NCCC#N)c1cn[nH]c1	379335768	346502050	/nfs/dbraw/zinc/50/20/50/346502050.db2.gz	VWYMJRPURNHVDU-SSDOTTSWSA-N	0	0	164.212	0.974	10	30		ACEERN
CN(CC#N)CCOCC(F)F	379338255	346502836	/nfs/dbraw/zinc/50/28/36/346502836.db2.gz	GUWPYZMGYIVQOX-UHFFFAOYSA-N	0	0	178.182	0.723	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)CCC	379359569	346506266	/nfs/dbraw/zinc/50/62/66/346506266.db2.gz	ZBMUZYYHZUESFS-MRVPVSSYSA-N	0	0	186.255	0.633	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)CCC	379359570	346506547	/nfs/dbraw/zinc/50/65/47/346506547.db2.gz	ZBMUZYYHZUESFS-QMMMGPOBSA-N	0	0	186.255	0.633	10	30		ACEERN
CCN(CCOCCO)[C@@H](C)C#N	379361911	346506864	/nfs/dbraw/zinc/50/68/64/346506864.db2.gz	CSCRGDZFVPCGLZ-VIFPVBQESA-N	0	0	186.255	0.229	10	30		ACEERN
C[C@@H](O)C(=O)NCC1(CC#N)CC1	379362371	346507070	/nfs/dbraw/zinc/50/70/70/346507070.db2.gz	HHDBOAAVPZIMAI-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@H](O)C(=O)NCC1(CC#N)CC1	379362372	346507225	/nfs/dbraw/zinc/50/72/25/346507225.db2.gz	HHDBOAAVPZIMAI-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
CCN(CCOCCO)[C@H](C)C#N	379361910	346507259	/nfs/dbraw/zinc/50/72/59/346507259.db2.gz	CSCRGDZFVPCGLZ-SECBINFHSA-N	0	0	186.255	0.229	10	30		ACEERN
C=C[C@@H](N[C@H](C)CF)C(=O)OC	388414581	346553511	/nfs/dbraw/zinc/55/35/11/346553511.db2.gz	DNKMLLUQDLWKRN-RNFRBKRXSA-N	0	0	175.203	0.662	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)CCCC#N	379367223	346507576	/nfs/dbraw/zinc/50/75/76/346507576.db2.gz	UJVXTGFHRRZXTN-QMMMGPOBSA-N	0	0	184.239	0.519	10	30		ACEERN
C=CCNC(=O)COCCOCC	379366280	346507632	/nfs/dbraw/zinc/50/76/32/346507632.db2.gz	RHROUIYBUQMWGB-UHFFFAOYSA-N	0	0	187.239	0.342	10	30		ACEERN
COC(=O)C1(CN(C)CC#N)CC1	379372086	346508636	/nfs/dbraw/zinc/50/86/36/346508636.db2.gz	JAJZKFTULCZTQX-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
C=CCOCCNC(=O)[C@H](C)C#N	379372456	346508616	/nfs/dbraw/zinc/50/86/16/346508616.db2.gz	VLDJYGANTPEETG-MRVPVSSYSA-N	0	0	182.223	0.465	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)C1CC1	379373692	346508834	/nfs/dbraw/zinc/50/88/34/346508834.db2.gz	LTUZBWVFMHYZLY-MRVPVSSYSA-N	0	0	184.239	0.243	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)C1CC1	379373693	346508873	/nfs/dbraw/zinc/50/88/73/346508873.db2.gz	LTUZBWVFMHYZLY-QMMMGPOBSA-N	0	0	184.239	0.243	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](C)C#N	379372457	346508888	/nfs/dbraw/zinc/50/88/88/346508888.db2.gz	VLDJYGANTPEETG-QMMMGPOBSA-N	0	0	182.223	0.465	10	30		ACEERN
S=C1N=NCN1N=Cc1cc[nH]n1	379376302	346509167	/nfs/dbraw/zinc/50/91/67/346509167.db2.gz	SQVXOWANYSZIMG-UHFFFAOYSA-N	0	0	194.223	0.172	10	30		ACEERN
N#CC1(CNCc2cn[nH]c2)CC1	379374948	346509180	/nfs/dbraw/zinc/50/91/80/346509180.db2.gz	NWUODEKFUCXYFC-UHFFFAOYSA-N	0	0	176.223	0.803	10	30		ACEERN
C=C(C)CN(CC)C(=O)CC(N)=O	379376272	346509439	/nfs/dbraw/zinc/50/94/39/346509439.db2.gz	SNPAEGJVUBLCRR-UHFFFAOYSA-N	0	0	184.239	0.286	10	30		ACEERN
C=CCn1nnnc1SCC#CC	379380304	346510669	/nfs/dbraw/zinc/51/06/69/346510669.db2.gz	DQGTWDFFFNJMDW-UHFFFAOYSA-N	0	0	194.263	0.975	10	30		ACEERN
CN(CC#N)CCCN(C)CC#N	379380083	346510790	/nfs/dbraw/zinc/51/07/90/346510790.db2.gz	BPQVUVOHBBKEQP-UHFFFAOYSA-N	0	0	180.255	0.287	10	30		ACEERN
CC#CCN(C)[C@H](CC)C(=O)OC	379382587	346511063	/nfs/dbraw/zinc/51/10/63/346511063.db2.gz	FGPIZDIDVKBANW-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
CC#CCN(C)[C@@H](CC)C(=O)OC	379382588	346511151	/nfs/dbraw/zinc/51/11/51/346511151.db2.gz	FGPIZDIDVKBANW-VIFPVBQESA-N	0	0	183.251	0.893	10	30		ACEERN
COCC1(C(=O)N[C@H](C)C#N)CC1	379383715	346511287	/nfs/dbraw/zinc/51/12/87/346511287.db2.gz	LGYNMCSAUKZQCY-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
c1nc(N=NC2CCCOC2)n[nH]1	379384541	346512120	/nfs/dbraw/zinc/51/21/20/346512120.db2.gz	ORJRLBRIXNYHSE-UHFFFAOYSA-N	0	0	181.199	0.383	10	30		ACEERN
C=CCNC(=O)N[C@H](C)C(C)(C)O	379387208	346512656	/nfs/dbraw/zinc/51/26/56/346512656.db2.gz	GWYBWTVTVVAPHD-SSDOTTSWSA-N	0	0	186.255	0.631	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C(C)(C)O	379387209	346512848	/nfs/dbraw/zinc/51/28/48/346512848.db2.gz	GWYBWTVTVVAPHD-ZETCQYMHSA-N	0	0	186.255	0.631	10	30		ACEERN
CC(C)Cn1nnnc1SCC#N	379387768	346512992	/nfs/dbraw/zinc/51/29/92/346512992.db2.gz	IEQFOYMLRZANPP-UHFFFAOYSA-N	0	0	197.267	0.945	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H](C)COC	379389877	346513501	/nfs/dbraw/zinc/51/35/01/346513501.db2.gz	MMYAJGKYCAKAQL-QMMMGPOBSA-N	0	0	184.239	0.641	10	30		ACEERN
CCN(CC#N)C(=O)[C@H](C)COC	379389876	346513602	/nfs/dbraw/zinc/51/36/02/346513602.db2.gz	MMYAJGKYCAKAQL-MRVPVSSYSA-N	0	0	184.239	0.641	10	30		ACEERN
C=CCNC(=O)N(CC)CCOC	379395640	346515732	/nfs/dbraw/zinc/51/57/32/346515732.db2.gz	AQVLHOKANDZGMS-UHFFFAOYSA-N	0	0	186.255	0.850	10	30		ACEERN
C=CCCO[C@H](C)C(=O)N(C)C#N	379397539	346515747	/nfs/dbraw/zinc/51/57/47/346515747.db2.gz	DTDIZNYIMYIIJB-MRVPVSSYSA-N	0	0	182.223	0.907	10	30		ACEERN
CCN1CN(CCCC#N)CC1=O	379396231	346515756	/nfs/dbraw/zinc/51/57/56/346515756.db2.gz	CLWPBIUCVGQFJS-UHFFFAOYSA-N	0	0	181.239	0.412	10	30		ACEERN
CCN(CC#N)C(=O)COC(F)F	379395730	346515805	/nfs/dbraw/zinc/51/58/05/346515805.db2.gz	BEPYLRXZCFWNMO-UHFFFAOYSA-N	0	0	192.165	0.598	10	30		ACEERN
CN1CN(CCCCC#N)CC1=O	379395447	346515937	/nfs/dbraw/zinc/51/59/37/346515937.db2.gz	ZMHJZMLAKAQGES-UHFFFAOYSA-N	0	0	181.239	0.412	10	30		ACEERN
CC#CCNC(=O)CC(=O)OCC	379395909	346515945	/nfs/dbraw/zinc/51/59/45/346515945.db2.gz	CEUXOPFKHSTTDI-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
CC(=NO)c1c(C)[nH]c(=O)[nH]c1=O	379396273	346516034	/nfs/dbraw/zinc/51/60/34/346516034.db2.gz	COPQTADXRBHNQT-UHFFFAOYSA-N	0	0	183.167	0.394	10	30		ACEERN
C=CCCO[C@@H](C)C(=O)N(C)C#N	379397540	346516076	/nfs/dbraw/zinc/51/60/76/346516076.db2.gz	DTDIZNYIMYIIJB-QMMMGPOBSA-N	0	0	182.223	0.907	10	30		ACEERN
CN(CC#N)C[C@@H](C#N)CCC#N	379399023	346516312	/nfs/dbraw/zinc/51/63/12/346516312.db2.gz	GHIXXHFXLQUWGG-SECBINFHSA-N	0	0	176.223	0.885	10	30		ACEERN
CO[C@@H](C)[C@H](C)NC(=O)[C@@H](C)C#N	379398937	346516318	/nfs/dbraw/zinc/51/63/18/346516318.db2.gz	GCEZINODGIDINA-FXQIFTODSA-N	0	0	184.239	0.686	10	30		ACEERN
CO[C@H](C)[C@H](C)NC(=O)[C@@H](C)C#N	379398935	346516356	/nfs/dbraw/zinc/51/63/56/346516356.db2.gz	GCEZINODGIDINA-BIIVOSGPSA-N	0	0	184.239	0.686	10	30		ACEERN
C[C@@H](C#N)CNC(=O)CCCC#N	379399611	346516403	/nfs/dbraw/zinc/51/64/03/346516403.db2.gz	HIYMAIJXZAWMEX-QMMMGPOBSA-N	0	0	179.223	0.956	10	30		ACEERN
CO[C@H](C)[C@H](C)NC(=O)[C@H](C)C#N	379398938	346516422	/nfs/dbraw/zinc/51/64/22/346516422.db2.gz	GCEZINODGIDINA-GJMOJQLCSA-N	0	0	184.239	0.686	10	30		ACEERN
CN(CC#N)C[C@H](C#N)CCC#N	379399024	346516437	/nfs/dbraw/zinc/51/64/37/346516437.db2.gz	GHIXXHFXLQUWGG-VIFPVBQESA-N	0	0	176.223	0.885	10	30		ACEERN
C[C@@H](C#N)CN(CC(N)=O)C1CC1	379399201	346516445	/nfs/dbraw/zinc/51/64/45/346516445.db2.gz	GNAPIRFCGOUGGS-ZETCQYMHSA-N	0	0	181.239	0.096	10	30		ACEERN
CO[C@@H](C)[C@H](C)NC(=O)[C@H](C)C#N	379398936	346516479	/nfs/dbraw/zinc/51/64/79/346516479.db2.gz	GCEZINODGIDINA-CSMHCCOUSA-N	0	0	184.239	0.686	10	30		ACEERN
C[C@H](C#N)CNC(=O)CCCC#N	379399610	346516751	/nfs/dbraw/zinc/51/67/51/346516751.db2.gz	HIYMAIJXZAWMEX-MRVPVSSYSA-N	0	0	179.223	0.956	10	30		ACEERN
C[C@H](C#N)CN(CC(N)=O)C1CC1	379399200	346516826	/nfs/dbraw/zinc/51/68/26/346516826.db2.gz	GNAPIRFCGOUGGS-SSDOTTSWSA-N	0	0	181.239	0.096	10	30		ACEERN
CNC(=S)NN=C(C)c1cn[nH]c1	379403530	346518094	/nfs/dbraw/zinc/51/80/94/346518094.db2.gz	POAHXJXMDCPBHU-UHFFFAOYSA-N	0	0	197.267	0.228	10	30		ACEERN
COCC(C)(C)C(=O)N[C@H](C)C#N	379404161	346518267	/nfs/dbraw/zinc/51/82/67/346518267.db2.gz	QZJMWIXZNJFREM-SSDOTTSWSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@@H](C)C(=O)N[C@H](C)CC#N	379407054	346519699	/nfs/dbraw/zinc/51/96/99/346519699.db2.gz	XWQXTIVNVDQBFS-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C[C@H](CO)NC(=O)C(C)(C)OC	379409097	346519610	/nfs/dbraw/zinc/51/96/10/346519610.db2.gz	CERSKXVGILZYAH-SSDOTTSWSA-N	0	0	187.239	0.075	10	30		ACEERN
COC[C@H](C)C(=O)N[C@@H](C)CC#N	379407057	346519880	/nfs/dbraw/zinc/51/98/80/346519880.db2.gz	XWQXTIVNVDQBFS-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@H](C)C(=O)N[C@H](C)CC#N	379407055	346520011	/nfs/dbraw/zinc/52/00/11/346520011.db2.gz	XWQXTIVNVDQBFS-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@@H](C)C(=O)N[C@@H](C)CC#N	379407056	346520014	/nfs/dbraw/zinc/52/00/14/346520014.db2.gz	XWQXTIVNVDQBFS-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
COC(=O)[C@H](NCC#N)C(C)(C)C	379406729	346520127	/nfs/dbraw/zinc/52/01/27/346520127.db2.gz	XAVITBCHMRZESU-ZETCQYMHSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@@H](C)C#N	379415339	346521971	/nfs/dbraw/zinc/52/19/71/346521971.db2.gz	PTVVBXTXUJTNEP-CBAPKCEASA-N	0	0	182.223	0.342	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@@H](C)C#N	379415340	346522373	/nfs/dbraw/zinc/52/23/73/346522373.db2.gz	PTVVBXTXUJTNEP-IONNQARKSA-N	0	0	182.223	0.342	10	30		ACEERN
C=CCOCCCC(=O)N(C)C#N	379416135	346522379	/nfs/dbraw/zinc/52/23/79/346522379.db2.gz	RCVSNSNOLOJGFC-UHFFFAOYSA-N	0	0	182.223	0.909	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@H](C)C#N	379415338	346522473	/nfs/dbraw/zinc/52/24/73/346522473.db2.gz	PTVVBXTXUJTNEP-APPZFPTMSA-N	0	0	182.223	0.342	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)NCCCC#N	379417240	346522907	/nfs/dbraw/zinc/52/29/07/346522907.db2.gz	UEWYHBYXBWNVAD-YUMQZZPRSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)NCCCC#N	379417239	346522982	/nfs/dbraw/zinc/52/29/82/346522982.db2.gz	UEWYHBYXBWNVAD-SFYZADRCSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)NCCCC#N	379417237	346523013	/nfs/dbraw/zinc/52/30/13/346523013.db2.gz	UEWYHBYXBWNVAD-HTQZYQBOSA-N	0	0	181.239	0.998	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)NCCCC#N	379417238	346523083	/nfs/dbraw/zinc/52/30/83/346523083.db2.gz	UEWYHBYXBWNVAD-JGVFFNPUSA-N	0	0	181.239	0.998	10	30		ACEERN
CC(C)N(CC#N)C[C@@H]1CCC(=O)N1	379503395	346524433	/nfs/dbraw/zinc/52/44/33/346524433.db2.gz	MDTHZNFHNIZGIC-VIFPVBQESA-N	0	0	195.266	0.499	10	30		ACEERN
CC(C)N(CC#N)C[C@H]1CCC(=O)N1	379503394	346524482	/nfs/dbraw/zinc/52/44/82/346524482.db2.gz	MDTHZNFHNIZGIC-SECBINFHSA-N	0	0	195.266	0.499	10	30		ACEERN
CN(CC#N)C(=O)CCn1cccn1	379567361	346525083	/nfs/dbraw/zinc/52/50/83/346525083.db2.gz	DLXCLUVNYPYPSE-UHFFFAOYSA-N	0	0	192.222	0.255	10	30		ACEERN
COC(=O)[C@@H](N[C@@H](C)CC#N)C1CC1	379567498	346525022	/nfs/dbraw/zinc/52/50/22/346525022.db2.gz	DQBBSYSXYQFYFE-CBAPKCEASA-N	0	0	196.250	0.830	10	30		ACEERN
C=CCNC(=O)Cn1cc(C#N)cn1	379541832	346525028	/nfs/dbraw/zinc/52/50/28/346525028.db2.gz	QMPAHWXBXGXFCS-UHFFFAOYSA-N	0	0	190.206	0.057	10	30		ACEERN
COC(=O)[C@H](N[C@@H](C)CC#N)C1CC1	379567499	346525107	/nfs/dbraw/zinc/52/51/07/346525107.db2.gz	DQBBSYSXYQFYFE-IONNQARKSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(=O)[C@H](N[C@H](C)CC#N)C1CC1	379567502	346525123	/nfs/dbraw/zinc/52/51/23/346525123.db2.gz	DQBBSYSXYQFYFE-VXNVDRBHSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(=O)[C@@H](N[C@H](C)CC#N)C1CC1	379567497	346525247	/nfs/dbraw/zinc/52/52/47/346525247.db2.gz	DQBBSYSXYQFYFE-APPZFPTMSA-N	0	0	196.250	0.830	10	30		ACEERN
COC(=O)[C@@H]1CCCC[C@@H]1NCC#N	379586373	346526076	/nfs/dbraw/zinc/52/60/76/346526076.db2.gz	QWSYEIFCYOIJQP-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)NC(=O)CCn1ccnc1	379591711	346526751	/nfs/dbraw/zinc/52/67/51/346526751.db2.gz	XSONMDTWAKXEKF-MRVPVSSYSA-N	0	0	192.222	0.301	10	30		ACEERN
CC(=NN)c1c(C)nsc1N	381873342	346530548	/nfs/dbraw/zinc/53/05/48/346530548.db2.gz	ZNOZUFFDHMPGRI-UHFFFAOYSA-N	0	0	170.241	0.716	10	30		ACEERN
CCNC(=S)NN=CC1CC1	381873138	346530639	/nfs/dbraw/zinc/53/06/39/346530639.db2.gz	ZAJMDZCCYWHHFN-UHFFFAOYSA-N	0	0	171.269	0.866	10	30		ACEERN
C#CC(=O)NCC/C=C\C	381853001	346530681	/nfs/dbraw/zinc/53/06/81/346530681.db2.gz	RDCGLLXPJAZSCL-HYXAFXHYSA-N	0	0	137.182	0.702	10	30		ACEERN
CNC(=S)NN=Cc1cocn1	382006717	346531295	/nfs/dbraw/zinc/53/12/95/346531295.db2.gz	BHVPNAPSJZARIV-UHFFFAOYSA-N	0	0	184.224	0.102	10	30		ACEERN
C[C@H](O)CNC(=O)CC1(C#N)CC1	382008122	346531507	/nfs/dbraw/zinc/53/15/07/346531507.db2.gz	BXWLHJGLVKLFFC-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
CNC(=S)NN=C[C@@H](C)OC	382097311	346532186	/nfs/dbraw/zinc/53/21/86/346532186.db2.gz	FFBJVBLDUYEPGQ-RXMQYKEDSA-N	0	0	175.257	0.101	10	30		ACEERN
C[C@@H]1CCC(=NOCC(N)=O)C1	382105071	346532191	/nfs/dbraw/zinc/53/21/91/346532191.db2.gz	HXWGZRJEHLLZKO-ZCFIWIBFSA-N	0	0	170.212	0.664	10	30		ACEERN
C[C@H]1CCC(=NOCC(N)=O)C1	382105065	346532213	/nfs/dbraw/zinc/53/22/13/346532213.db2.gz	HXWGZRJEHLLZKO-LURJTMIESA-N	0	0	170.212	0.664	10	30		ACEERN
CNC(=S)NN=C[C@H](C)OC	382097319	346532218	/nfs/dbraw/zinc/53/22/18/346532218.db2.gz	FFBJVBLDUYEPGQ-YFKPBYRVSA-N	0	0	175.257	0.101	10	30		ACEERN
CO[C@H](C)CN=Nc1cnn(C)c1	382100052	346532395	/nfs/dbraw/zinc/53/23/95/346532395.db2.gz	GFYCINILRMFMPO-SSDOTTSWSA-N	0	0	182.227	0.853	10	30		ACEERN
CO[C@@H](C)CN=Nc1cnn(C)c1	382100053	346532504	/nfs/dbraw/zinc/53/25/04/346532504.db2.gz	GFYCINILRMFMPO-ZETCQYMHSA-N	0	0	182.227	0.853	10	30		ACEERN
COCCNC(=O)CC1(C#N)CC1	382111315	346532489	/nfs/dbraw/zinc/53/24/89/346532489.db2.gz	KNXNKDMMBOELEC-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
CC1(C=NN2CN=NC2=S)COC1	382111285	346532511	/nfs/dbraw/zinc/53/25/11/346532511.db2.gz	KMYLYNHFIBBZCV-UHFFFAOYSA-N	0	0	198.251	0.437	10	30		ACEERN
C=CCNN=C[C@H](C)OC	382148425	346533144	/nfs/dbraw/zinc/53/31/44/346533144.db2.gz	ORVRPYOHEXDOHE-ZETCQYMHSA-N	0	0	142.202	0.783	10	30		ACEERN
C=CCNN=C[C@@H](C)OC	382148418	346533177	/nfs/dbraw/zinc/53/31/77/346533177.db2.gz	ORVRPYOHEXDOHE-SSDOTTSWSA-N	0	0	142.202	0.783	10	30		ACEERN
N#CC1(CC(=O)NCCCO)CC1	382182698	346533247	/nfs/dbraw/zinc/53/32/47/346533247.db2.gz	ZVRNWOVCBAODGT-UHFFFAOYSA-N	0	0	182.223	0.179	10	30		ACEERN
CC1(C=NO[C@H]2CCOC2)COC1	382180844	346533250	/nfs/dbraw/zinc/53/32/50/346533250.db2.gz	ZIXWXXPSRWOADP-QMMMGPOBSA-N	0	0	185.223	0.814	10	30		ACEERN
CON=C1CC[N@H+](C)C1	382154961	346533284	/nfs/dbraw/zinc/53/32/84/346533284.db2.gz	GDEPVVAYXXBAMP-UHFFFAOYSA-N	0	0	128.175	0.324	10	30		ACEERN
CC1(C=NO[C@@H]2CCOC2)COC1	382180843	346533340	/nfs/dbraw/zinc/53/33/40/346533340.db2.gz	ZIXWXXPSRWOADP-MRVPVSSYSA-N	0	0	185.223	0.814	10	30		ACEERN
C=CCNC(=O)NC[C@@H]1CCC[C@H]1O	382299079	346533938	/nfs/dbraw/zinc/53/39/38/346533938.db2.gz	MVGKUKHXJADOBF-DTWKUNHWSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCOCCSC[C@@H](O)CO	382185541	346533970	/nfs/dbraw/zinc/53/39/70/346533970.db2.gz	BOXZXNHQVIWUMF-QMMMGPOBSA-N	0	0	192.280	0.275	10	30		ACEERN
C=CCNC(=O)NC[C@H]1CCC[C@@H]1O	382298743	346534023	/nfs/dbraw/zinc/53/40/23/346534023.db2.gz	MVGKUKHXJADOBF-BDAKNGLRSA-N	0	0	198.266	0.633	10	30		ACEERN
CCN(C)N=Cc1cnn(C)n1	382333584	346534029	/nfs/dbraw/zinc/53/40/29/346534029.db2.gz	XIISNVLFDKERMR-UHFFFAOYSA-N	0	0	167.216	0.101	10	30		ACEERN
Cn1nncc1N=NC1CCSC1	382315603	346534055	/nfs/dbraw/zinc/53/40/55/346534055.db2.gz	RMGKCSJTPYVFSU-UHFFFAOYSA-N	0	0	197.267	0.720	10	30		ACEERN
Cc1c[nH]nc1C=Nn1cnnc1	382209748	346534064	/nfs/dbraw/zinc/53/40/64/346534064.db2.gz	GVHQWQQPAQPASZ-UHFFFAOYSA-N	0	0	176.183	0.192	10	30		ACEERN
C=CCNC(=O)NC[C@@H]1CCC[C@@H]1O	382299080	346534144	/nfs/dbraw/zinc/53/41/44/346534144.db2.gz	MVGKUKHXJADOBF-IUCAKERBSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCCS(=O)(=O)N[C@@H]1C[C@H]1C	382251079	346534158	/nfs/dbraw/zinc/53/41/58/346534158.db2.gz	VCGJDBFRKAEBHB-HTQZYQBOSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCOCCSC[C@H](O)CO	382185539	346534190	/nfs/dbraw/zinc/53/41/90/346534190.db2.gz	BOXZXNHQVIWUMF-MRVPVSSYSA-N	0	0	192.280	0.275	10	30		ACEERN
Cc1c[nH]nc1C=NN	382200872	346534207	/nfs/dbraw/zinc/53/42/07/346534207.db2.gz	FAFROKQXJYOEDG-UHFFFAOYSA-N	0	0	124.147	0.011	10	30		ACEERN
CN(CCO)C(=O)CC1(C#N)CC1	382407287	346534735	/nfs/dbraw/zinc/53/47/35/346534735.db2.gz	SLPNMXSNHFMRIJ-UHFFFAOYSA-N	0	0	182.223	0.131	10	30		ACEERN
CC[C@H](CC#N)[NH2+]CCCNC(C)=O	383455372	346536492	/nfs/dbraw/zinc/53/64/92/346536492.db2.gz	DSAZELMYMMUPII-SNVBAGLBSA-N	0	0	197.282	0.794	10	30		ACEERN
CC[C@@H](CC#N)[NH2+]CCCNC(C)=O	383455369	346536847	/nfs/dbraw/zinc/53/68/47/346536847.db2.gz	DSAZELMYMMUPII-JTQLQIEISA-N	0	0	197.282	0.794	10	30		ACEERN
O=C1C(=NO)CCC1=NO	383820324	346537749	/nfs/dbraw/zinc/53/77/49/346537749.db2.gz	HELXNKLADADCQF-UHFFFAOYSA-N	0	0	142.114	0.010	10	30		ACEERN
CCOC(C)(C)C(=O)N[C@H](C)C#N	384137312	346537763	/nfs/dbraw/zinc/53/77/63/346537763.db2.gz	QDPZMGQMWCFPFC-SSDOTTSWSA-N	0	0	184.239	0.830	10	30		ACEERN
C[C@@H]1O[C@H](C)CC1=NNC(N)=S	384517805	346538237	/nfs/dbraw/zinc/53/82/37/346538237.db2.gz	AMPRODLVVXSBMF-UHNVWZDZSA-N	0	0	187.268	0.373	10	30		ACEERN
C=C[C@H](NC/C=C/C)C(=O)OC	384742209	346538319	/nfs/dbraw/zinc/53/83/19/346538319.db2.gz	MDWFKMNTHAIZED-JQTRYQTASA-N	0	0	169.224	0.880	10	30		ACEERN
C=C[C@H](NC/C=C\C)C(=O)OC	384742206	346538334	/nfs/dbraw/zinc/53/83/34/346538334.db2.gz	MDWFKMNTHAIZED-HORMHSFOSA-N	0	0	169.224	0.880	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)[C@H](C)O1	384517806	346538533	/nfs/dbraw/zinc/53/85/33/346538533.db2.gz	AMPRODLVVXSBMF-WHFBIAKZSA-N	0	0	187.268	0.373	10	30		ACEERN
C[C@@H]1CC(=NNC(N)=S)[C@@H](C)O1	384517804	346538540	/nfs/dbraw/zinc/53/85/40/346538540.db2.gz	AMPRODLVVXSBMF-RFZPGFLSSA-N	0	0	187.268	0.373	10	30		ACEERN
C=C[C@@H](NC/C=C/C)C(=O)OC	384742576	346538547	/nfs/dbraw/zinc/53/85/47/346538547.db2.gz	MDWFKMNTHAIZED-YZCDNWJKSA-N	0	0	169.224	0.880	10	30		ACEERN
C=C[C@@H](NC/C=C\C)C(=O)OC	384742218	346538566	/nfs/dbraw/zinc/53/85/66/346538566.db2.gz	MDWFKMNTHAIZED-RZAAKKIOSA-N	0	0	169.224	0.880	10	30		ACEERN
C[C@H]1CC(=NNC(N)=S)[C@@H](C)O1	384517803	346538605	/nfs/dbraw/zinc/53/86/05/346538605.db2.gz	AMPRODLVVXSBMF-CRCLSJGQSA-N	0	0	187.268	0.373	10	30		ACEERN
CN(CCCCO)C(=O)C(C)(C)C#N	384788780	346539236	/nfs/dbraw/zinc/53/92/36/346539236.db2.gz	SXJIRZFQUZEEQO-UHFFFAOYSA-N	0	0	198.266	0.767	10	30		ACEERN
CC[C@@H](C#N)C(=O)N(C)CCCCO	384788569	346539282	/nfs/dbraw/zinc/53/92/82/346539282.db2.gz	SVHNUPWVUOLTRQ-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
CC[C@H](C#N)C(=O)N(C)CCCCO	384788567	346539283	/nfs/dbraw/zinc/53/92/83/346539283.db2.gz	SVHNUPWVUOLTRQ-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
C/C=C\CNC(=O)CC#N	384939759	346541789	/nfs/dbraw/zinc/54/17/89/346541789.db2.gz	DVWYDNTVTCLHFY-IHWYPQMZSA-N	0	0	138.170	0.592	10	30		ACEERN
C/C=C\CNC(=O)[C@@H](C)C#N	385053338	346542277	/nfs/dbraw/zinc/54/22/77/346542277.db2.gz	SZCPDOSKTMBNIU-AVALRIAPSA-N	0	0	152.197	0.838	10	30		ACEERN
C/C=C\CNC(=O)[C@H](C)C#N	385053365	346542879	/nfs/dbraw/zinc/54/28/79/346542879.db2.gz	SZCPDOSKTMBNIU-KFOINNEUSA-N	0	0	152.197	0.838	10	30		ACEERN
C=CCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	385609133	346544360	/nfs/dbraw/zinc/54/43/60/346544360.db2.gz	GFNHOYWZPGQQKF-BRPSZJMVSA-N	0	0	181.235	0.571	10	30		ACEERN
N#CCCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	385602795	346544471	/nfs/dbraw/zinc/54/44/71/346544471.db2.gz	ZQWLLFYFVYJSRC-BRPSZJMVSA-N	0	0	194.234	0.299	10	30		ACEERN
C=CCOCCn1cc(C#N)cn1	385417942	346544787	/nfs/dbraw/zinc/54/47/87/346544787.db2.gz	IBKWSHFOSMZPHJ-UHFFFAOYSA-N	0	0	177.207	0.957	10	30		ACEERN
CCON=CC(=O)OCC	387874088	346545987	/nfs/dbraw/zinc/54/59/87/346545987.db2.gz	OOGIESXDYGABFG-UHFFFAOYSA-N	0	0	145.158	0.572	10	30		ACEERN
C=CCOCC(=O)N1CCC1	388115164	346546638	/nfs/dbraw/zinc/54/66/38/346546638.db2.gz	FYQUHAWKJPNZEZ-UHFFFAOYSA-N	0	0	155.197	0.421	10	30		ACEERN
C=CCN(C)[C@@H](C)C(=O)OC	388112858	346546757	/nfs/dbraw/zinc/54/67/57/346546757.db2.gz	DEJIGMSRIQJXPH-ZETCQYMHSA-N	0	0	157.213	0.666	10	30		ACEERN
CC#CCSCCOCCO	388152740	346547189	/nfs/dbraw/zinc/54/71/89/346547189.db2.gz	NNBPWCHVXPWJNN-UHFFFAOYSA-N	0	0	174.265	0.752	10	30		ACEERN
C=C[C@H](CO)NC(=O)CCC	388144370	346547401	/nfs/dbraw/zinc/54/74/01/346547401.db2.gz	GFNLZZXQGLOIMV-SSDOTTSWSA-N	0	0	157.213	0.450	10	30		ACEERN
CCOCCN1CC[C@@](F)(C#N)C1	388200845	346547743	/nfs/dbraw/zinc/54/77/43/346547743.db2.gz	ARXFUQPXIVWECV-SECBINFHSA-N	0	0	186.230	0.960	10	30		ACEERN
CCOCCN1CC[C@](F)(C#N)C1	388200846	346547782	/nfs/dbraw/zinc/54/77/82/346547782.db2.gz	ARXFUQPXIVWECV-VIFPVBQESA-N	0	0	186.230	0.960	10	30		ACEERN
C=CCCNC(=O)Cn1ccnc1	388210587	346548155	/nfs/dbraw/zinc/54/81/55/346548155.db2.gz	OZDRUALABVHAIP-UHFFFAOYSA-N	0	0	179.223	0.575	10	30		ACEERN
N#CCCCC(=O)NC1(CO)CC1	388255261	346548696	/nfs/dbraw/zinc/54/86/96/346548696.db2.gz	ZBZHSOLJZBRYLW-UHFFFAOYSA-N	0	0	182.223	0.321	10	30		ACEERN
CCN(C)C(=O)CCN(C)CC#N	388259664	346548802	/nfs/dbraw/zinc/54/88/02/346548802.db2.gz	AVWQDCIADBJMJE-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
CCN(C)S(=O)(=O)CCCC#N	388263200	346549532	/nfs/dbraw/zinc/54/95/32/346549532.db2.gz	BBNHBABJNLKQAI-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
C=CCOCC(=O)N(C)C1CC1	388390630	346551678	/nfs/dbraw/zinc/55/16/78/346551678.db2.gz	BTEUNSRRTFZILO-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
CCNS(=O)(=O)CCCCC#N	388390536	346551731	/nfs/dbraw/zinc/55/17/31/346551731.db2.gz	BRTBEFKDRJUKCW-UHFFFAOYSA-N	0	0	190.268	0.620	10	30		ACEERN
C=C[C@H](N[C@H](C)CF)C(=O)OC	388414583	346553583	/nfs/dbraw/zinc/55/35/83/346553583.db2.gz	DNKMLLUQDLWKRN-RQJHMYQMSA-N	0	0	175.203	0.662	10	30		ACEERN
COCC(COC)NCCC#N	388415727	346553763	/nfs/dbraw/zinc/55/37/63/346553763.db2.gz	BDRITGWVLKTHOQ-UHFFFAOYSA-N	0	0	172.228	0.151	10	30		ACEERN
C=C[C@H](C(=O)OC)N(C)CC#N	388419631	346554208	/nfs/dbraw/zinc/55/42/08/346554208.db2.gz	GVVYUVPOPJRVCE-SSDOTTSWSA-N	0	0	168.196	0.169	10	30		ACEERN
C=C[C@@H](C(=O)OC)N(C)CC#N	388419633	346554394	/nfs/dbraw/zinc/55/43/94/346554394.db2.gz	GVVYUVPOPJRVCE-ZETCQYMHSA-N	0	0	168.196	0.169	10	30		ACEERN
CN(C(=O)CSCC#N)C1CC1	388456956	346555817	/nfs/dbraw/zinc/55/58/17/346555817.db2.gz	DMAZFEBUKFBFQI-UHFFFAOYSA-N	0	0	184.264	0.864	10	30		ACEERN
CCOC(=O)C(C)(C)NCC#N	388477344	346556385	/nfs/dbraw/zinc/55/63/85/346556385.db2.gz	RTWBLJRDAZFYKP-UHFFFAOYSA-N	0	0	170.212	0.441	10	30		ACEERN
CCO[C@H]1C[C@H]1C(=O)N(C)CC#N	388579492	346559050	/nfs/dbraw/zinc/55/90/50/346559050.db2.gz	AWUKAQDYMGYEQT-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C(=O)N(C)CC#N	388579489	346559049	/nfs/dbraw/zinc/55/90/49/346559049.db2.gz	AWUKAQDYMGYEQT-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
CCO[C@H]1C[C@@H]1C(=O)N(C)CC#N	388579494	346558998	/nfs/dbraw/zinc/55/89/98/346558998.db2.gz	AWUKAQDYMGYEQT-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
CN(CC#N)C[C@@H](O)CC(F)(F)F	388598185	346560876	/nfs/dbraw/zinc/56/08/76/346560876.db2.gz	PHLKXZQVZJZZRY-LURJTMIESA-N	0	0	196.172	0.755	10	30		ACEERN
CN(CC#N)C[C@H](O)CC(F)(F)F	388598186	346560980	/nfs/dbraw/zinc/56/09/80/346560980.db2.gz	PHLKXZQVZJZZRY-ZCFIWIBFSA-N	0	0	196.172	0.755	10	30		ACEERN
CC(C)[C@](C)(CO)NC(=O)CC#N	388619942	346561343	/nfs/dbraw/zinc/56/13/43/346561343.db2.gz	FATOPIQRBUNXKH-VIFPVBQESA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)[C@@](C)(CO)NC(=O)CC#N	388619941	346561437	/nfs/dbraw/zinc/56/14/37/346561437.db2.gz	FATOPIQRBUNXKH-SECBINFHSA-N	0	0	184.239	0.423	10	30		ACEERN
COC[C@@H](C)C(=O)NCCCC#N	388619238	346561489	/nfs/dbraw/zinc/56/14/89/346561489.db2.gz	GMBSQXLDHGBIAF-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
CN(C)C=[NH+]c1ncn[n-]1	393515068	346578138	/nfs/dbraw/zinc/57/81/38/346578138.db2.gz	DAEHJCJJONIPCX-UHFFFAOYSA-N	0	0	139.162	0.026	10	30		ACEERN
COC[C@H](C)C(=O)NCCCC#N	388619239	346561594	/nfs/dbraw/zinc/56/15/94/346561594.db2.gz	GMBSQXLDHGBIAF-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
COC[C@H](C)C(=O)N(C)CCC#N	388638209	346562201	/nfs/dbraw/zinc/56/22/01/346562201.db2.gz	NMNSUNZNIYGAOF-QMMMGPOBSA-N	0	0	184.239	0.641	10	30		ACEERN
COC[C@@H](C)C(=O)N(C)CCC#N	388638208	346562336	/nfs/dbraw/zinc/56/23/36/346562336.db2.gz	NMNSUNZNIYGAOF-MRVPVSSYSA-N	0	0	184.239	0.641	10	30		ACEERN
COC[C@@H](C)C(=O)NC(C)(C)C#N	388627661	346562341	/nfs/dbraw/zinc/56/23/41/346562341.db2.gz	JPKFFWKUBNEIDV-SSDOTTSWSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@H](C)C(=O)NC(C)(C)C#N	388627686	346562427	/nfs/dbraw/zinc/56/24/27/346562427.db2.gz	JPKFFWKUBNEIDV-ZETCQYMHSA-N	0	0	184.239	0.687	10	30		ACEERN
CC#CCNC(C)(C)C(=O)OCC	388690607	346563740	/nfs/dbraw/zinc/56/37/40/346563740.db2.gz	KSFFFQJZXFARCV-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
COC(=O)[C@H](C1CC1)N(C)CC#N	388719447	346564498	/nfs/dbraw/zinc/56/44/98/346564498.db2.gz	RYQNIKLQNKFAOH-QMMMGPOBSA-N	0	0	182.223	0.393	10	30		ACEERN
COC(=O)[C@@H](C1CC1)N(C)CC#N	388719443	346564737	/nfs/dbraw/zinc/56/47/37/346564737.db2.gz	RYQNIKLQNKFAOH-MRVPVSSYSA-N	0	0	182.223	0.393	10	30		ACEERN
C=CCCCN(C)c1nnnn1C	388751101	346565187	/nfs/dbraw/zinc/56/51/87/346565187.db2.gz	BTWAUKKAUVUAJH-UHFFFAOYSA-N	0	0	181.243	0.613	10	30		ACEERN
CCO[C@@H]1C[C@H]1C(=O)N[C@H](C)C#N	388749739	346565240	/nfs/dbraw/zinc/56/52/40/346565240.db2.gz	ZWFGJJOBCNNUFX-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
CCO[C@@H]1C[C@@H]1C(=O)N[C@H](C)C#N	388749743	346565464	/nfs/dbraw/zinc/56/54/64/346565464.db2.gz	ZWFGJJOBCNNUFX-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
C=CCNC(=O)NC[C@@H](C)CCO	388834224	346567816	/nfs/dbraw/zinc/56/78/16/346567816.db2.gz	WWWMDRADRSEZQO-QMMMGPOBSA-N	0	0	186.255	0.490	10	30		ACEERN
C=CCNC(=O)NC[C@H](C)CCO	388834223	346567829	/nfs/dbraw/zinc/56/78/29/346567829.db2.gz	WWWMDRADRSEZQO-MRVPVSSYSA-N	0	0	186.255	0.490	10	30		ACEERN
CCO[C@@H](CC)C(=O)N(C)CC#N	388858868	346568765	/nfs/dbraw/zinc/56/87/65/346568765.db2.gz	DIWKRIKDWKZYJU-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CC[C@H](N[C@@H]1CCC[C@H]1C#N)C(N)=O	389240586	346570611	/nfs/dbraw/zinc/57/06/11/346570611.db2.gz	YDVTWUOZEANNGP-XHNCKOQMSA-N	0	0	195.266	0.532	10	30		ACEERN
CC[C@H](N[C@H]1CCC[C@@H]1C#N)C(N)=O	389240585	346570766	/nfs/dbraw/zinc/57/07/66/346570766.db2.gz	YDVTWUOZEANNGP-VGMNWLOBSA-N	0	0	195.266	0.532	10	30		ACEERN
CC[C@H](N[C@H]1CCC[C@H]1C#N)C(N)=O	389240583	346570870	/nfs/dbraw/zinc/57/08/70/346570870.db2.gz	YDVTWUOZEANNGP-CIUDSAMLSA-N	0	0	195.266	0.532	10	30		ACEERN
CC[C@H](N[C@@H]1CCC[C@@H]1C#N)C(N)=O	389240584	346570967	/nfs/dbraw/zinc/57/09/67/346570967.db2.gz	YDVTWUOZEANNGP-HRDYMLBCSA-N	0	0	195.266	0.532	10	30		ACEERN
C[C@H](C#N)NC(=O)CCn1cccn1	389260006	346571444	/nfs/dbraw/zinc/57/14/44/346571444.db2.gz	GFKZMWWABXHLMB-MRVPVSSYSA-N	0	0	192.222	0.301	10	30		ACEERN
C=C[C@H](CO)NCc1ccc(C#N)o1	389283731	346571601	/nfs/dbraw/zinc/57/16/01/346571601.db2.gz	UCKLYAYTEMAOCU-MRVPVSSYSA-N	0	0	192.218	0.788	10	30		ACEERN
COC[C@@H]1C[C@@H](OC)CN1CC#N	393225673	346574790	/nfs/dbraw/zinc/57/47/90/346574790.db2.gz	SNBOFLLXJNEPSJ-DTWKUNHWSA-N	0	0	184.239	0.246	10	30		ACEERN
Cn1cccc1C=NN	393296278	346575072	/nfs/dbraw/zinc/57/50/72/346575072.db2.gz	DBQYQOIPPZTHKY-UHFFFAOYSA-N	0	0	123.159	0.318	10	30		ACEERN
CC#CCNC(=O)CCCC#N	393346083	346576301	/nfs/dbraw/zinc/57/63/01/346576301.db2.gz	DBQUAQVLJVPLGQ-UHFFFAOYSA-N	0	0	164.208	0.820	10	30		ACEERN
NN=Cc1cccc2nccn12	393347616	346576375	/nfs/dbraw/zinc/57/63/75/346576375.db2.gz	HRYMHGGPXCWEDL-UHFFFAOYSA-N	0	0	160.180	0.627	10	30		ACEERN
COCCC(=O)NC1(C#N)CC1	393346453	346576442	/nfs/dbraw/zinc/57/64/42/346576442.db2.gz	DZWJPESHIDFYPS-UHFFFAOYSA-N	0	0	168.196	0.195	10	30		ACEERN
C=CCNC(=O)NCC(C)(C)O	393349982	346576747	/nfs/dbraw/zinc/57/67/47/346576747.db2.gz	TYUBNAYBWAYKLK-UHFFFAOYSA-N	0	0	172.228	0.243	10	30		ACEERN
CN(CC#N)CCn1ccnc1	393354045	346576952	/nfs/dbraw/zinc/57/69/52/346576952.db2.gz	HEAPNAMPPFXROB-UHFFFAOYSA-N	0	0	164.212	0.338	10	30		ACEERN
O=C1N=NCN1N=CC1(F)CC1	393354330	346577068	/nfs/dbraw/zinc/57/70/68/346577068.db2.gz	ISAWDTWPJJNAKU-UHFFFAOYSA-N	0	0	170.147	0.320	10	30		ACEERN
CC(=NNC(N)=S)C1CCC1	393393822	346577477	/nfs/dbraw/zinc/57/74/77/346577477.db2.gz	CPMSKWXVHXSGQD-UHFFFAOYSA-N	0	0	171.269	0.996	10	30		ACEERN
CNC(=S)NN=Cc1conc1C	393455446	346577557	/nfs/dbraw/zinc/57/75/57/346577557.db2.gz	ZWBDOILTBYNFDT-UHFFFAOYSA-N	0	0	198.251	0.411	10	30		ACEERN
CCN(C)N=Cc1ccn(C)n1	393493795	346577585	/nfs/dbraw/zinc/57/75/85/346577585.db2.gz	WLIAACASZSPAIE-UHFFFAOYSA-N	0	0	166.228	0.706	10	30		ACEERN
CC(=NN)C1CCOCC1	393487838	346577590	/nfs/dbraw/zinc/57/75/90/346577590.db2.gz	QWDMPTABMOVPQT-UHFFFAOYSA-N	0	0	142.202	0.748	10	30		ACEERN
CNC(=S)NN=CC1(F)CC1	393481401	346577611	/nfs/dbraw/zinc/57/76/11/346577611.db2.gz	LMKKCVIMRNHNBG-UHFFFAOYSA-N	0	0	175.232	0.568	10	30		ACEERN
CC(C)C[C@H](CO)N(C)CC#N	393374686	346577649	/nfs/dbraw/zinc/57/76/49/346577649.db2.gz	SOQKSDPSQSGDPP-SECBINFHSA-N	0	0	170.256	0.849	10	30		ACEERN
CC(C)C[C@@H](CO)N(C)CC#N	393374687	346577767	/nfs/dbraw/zinc/57/77/67/346577767.db2.gz	SOQKSDPSQSGDPP-VIFPVBQESA-N	0	0	170.256	0.849	10	30		ACEERN
C=CCOCCn1cnc(C#N)n1	393455231	346577786	/nfs/dbraw/zinc/57/77/86/346577786.db2.gz	GSFCIQPCXJSPPF-UHFFFAOYSA-N	0	0	178.195	0.352	10	30		ACEERN
CCCC=NN	393522720	346578429	/nfs/dbraw/zinc/57/84/29/346578429.db2.gz	VDQKXPPTYHGNGW-UHFFFAOYSA-N	0	0	86.138	0.731	10	30		ACEERN
CC(C)CC=NNC(N)=S	393562008	346579032	/nfs/dbraw/zinc/57/90/32/346579032.db2.gz	LXINIHQPLNZOPZ-UHFFFAOYSA-N	0	0	159.258	0.852	10	30		ACEERN
C=CCOCCN[C@@H](C=C)C(=O)OC	393672537	346580276	/nfs/dbraw/zinc/58/02/76/346580276.db2.gz	LLVSDHUKGUJDJL-VIFPVBQESA-N	0	0	199.250	0.506	10	30		ACEERN
C=CCOCCN[C@H](C=C)C(=O)OC	393672536	346580638	/nfs/dbraw/zinc/58/06/38/346580638.db2.gz	LLVSDHUKGUJDJL-SECBINFHSA-N	0	0	199.250	0.506	10	30		ACEERN
N#CCC(=O)NCCCCF	393682197	346581078	/nfs/dbraw/zinc/58/10/78/346581078.db2.gz	QWFLEOAOPQPCRI-UHFFFAOYSA-N	0	0	158.176	0.766	10	30		ACEERN
N#CC=Nn1c(=S)[nH][nH]c1=S	393687071	346581277	/nfs/dbraw/zinc/58/12/77/346581277.db2.gz	XVZMZAMPSIPVMI-UHFFFAOYSA-N	0	0	185.237	0.213	10	30		ACEERN
C=CCNC(=O)N(C)C[C@@H](C)C#N	393712261	346581944	/nfs/dbraw/zinc/58/19/44/346581944.db2.gz	BOLKOBQYPGEFDR-QMMMGPOBSA-N	0	0	181.239	0.973	10	30		ACEERN
CC(=Nn1cncn1)c1cn[nH]c1	393713407	346582007	/nfs/dbraw/zinc/58/20/07/346582007.db2.gz	HAOXDULRWSNACZ-UHFFFAOYSA-N	0	0	176.183	0.274	10	30		ACEERN
C=CCNC(=O)N(C)C[C@H](C)C#N	393712260	346582122	/nfs/dbraw/zinc/58/21/22/346582122.db2.gz	BOLKOBQYPGEFDR-MRVPVSSYSA-N	0	0	181.239	0.973	10	30		ACEERN
C=CCNC(=O)NC[C@](C)(O)C1CC1	393967679	346583830	/nfs/dbraw/zinc/58/38/30/346583830.db2.gz	NOQAPPZZLOANDZ-JTQLQIEISA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)NC[C@@](C)(O)C1CC1	393967680	346583840	/nfs/dbraw/zinc/58/38/40/346583840.db2.gz	NOQAPPZZLOANDZ-SNVBAGLBSA-N	0	0	198.266	0.633	10	30		ACEERN
NC(=O)CON=C1CCCSC1	393918349	346584338	/nfs/dbraw/zinc/58/43/38/346584338.db2.gz	AUKUSIPFVNKGGN-UHFFFAOYSA-N	0	0	188.252	0.371	10	30		ACEERN
CC(C)NC(=O)N1CCC(=NO)C1	396451211	346589338	/nfs/dbraw/zinc/58/93/38/346589338.db2.gz	DEOFUUKLHRCGJR-UHFFFAOYSA-N	0	0	185.227	0.640	10	30		ACEERN
CCNC(=O)N1CCC(=NO)C1	396448515	346589367	/nfs/dbraw/zinc/58/93/67/346589367.db2.gz	BKVJQIFXKUDJMF-UHFFFAOYSA-N	0	0	171.200	0.252	10	30		ACEERN
ON=C1CCN(c2cccnn2)C1	396520791	346589785	/nfs/dbraw/zinc/58/97/85/346589785.db2.gz	CKZCUEHGACMKLC-UHFFFAOYSA-N	0	0	178.195	0.517	10	30		ACEERN
O=C(NC1CC1)N1CCC(=NO)C1	396484610	346589792	/nfs/dbraw/zinc/58/97/92/346589792.db2.gz	ZQJMADGOFZEEKE-UHFFFAOYSA-N	0	0	183.211	0.394	10	30		ACEERN
CC1(C)CC(=NNC(N)=S)CO1	396938978	346590893	/nfs/dbraw/zinc/59/08/93/346590893.db2.gz	RXQALTXLBPRCQV-UHFFFAOYSA-N	0	0	187.268	0.375	10	30		ACEERN
CO[C@@H](CN(C)CC#N)C1CC1	400190015	346600296	/nfs/dbraw/zinc/60/02/96/346600296.db2.gz	UDVVEHXCDPHLGU-VIFPVBQESA-N	0	0	168.240	0.867	10	30		ACEERN
CO[C@H](Cn1cnc(C#N)n1)C1CC1	400119721	346600339	/nfs/dbraw/zinc/60/03/39/346600339.db2.gz	KUTPPGRWSGFBBJ-MRVPVSSYSA-N	0	0	192.222	0.575	10	30		ACEERN
CO[C@@H](Cn1cnc(C#N)n1)C1CC1	400119722	346600539	/nfs/dbraw/zinc/60/05/39/346600539.db2.gz	KUTPPGRWSGFBBJ-QMMMGPOBSA-N	0	0	192.222	0.575	10	30		ACEERN
CO[C@H](CN(C)CC#N)C1CC1	400190013	346600547	/nfs/dbraw/zinc/60/05/47/346600547.db2.gz	UDVVEHXCDPHLGU-SECBINFHSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)Cc1cc[nH]n1	400278349	346600689	/nfs/dbraw/zinc/60/06/89/346600689.db2.gz	HSEFREPDMJNXQW-ZETCQYMHSA-N	0	0	192.222	0.528	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)Cc1cc[nH]n1	400277949	346600775	/nfs/dbraw/zinc/60/07/75/346600775.db2.gz	HSEFREPDMJNXQW-SSDOTTSWSA-N	0	0	192.222	0.528	10	30		ACEERN
C#CCNc1cncc(C#N)n1	401192865	346602920	/nfs/dbraw/zinc/60/29/20/346602920.db2.gz	JPFQFEPRHGFDRC-UHFFFAOYSA-N	0	0	158.164	0.393	10	30		ACEERN
C#C[C@H](C)Nc1cncc(C#N)n1	401201487	346602921	/nfs/dbraw/zinc/60/29/21/346602921.db2.gz	OTGBTAJVYFZNBY-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
C#C[C@@H](C)Nc1cncc(C#N)n1	401201483	346603014	/nfs/dbraw/zinc/60/30/14/346603014.db2.gz	OTGBTAJVYFZNBY-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
C=CCNc1cncc(C#N)n1	401185060	346603018	/nfs/dbraw/zinc/60/30/18/346603018.db2.gz	DJARLUABDOPFHM-UHFFFAOYSA-N	0	0	160.180	0.946	10	30		ACEERN
C[C@@H]1C[C@H](N(C)CC=O)CO1	401346509	346603483	/nfs/dbraw/zinc/60/34/83/346603483.db2.gz	CRLLMKCEYIHANS-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
CN[C@@]1(C#N)CO[C@@H](C)C1	401352572	346603519	/nfs/dbraw/zinc/60/35/19/346603519.db2.gz	ACGONEYVGNBKSR-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
CN[C@@]1(C#N)CO[C@H](C)C1	401352578	346603525	/nfs/dbraw/zinc/60/35/25/346603525.db2.gz	ACGONEYVGNBKSR-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
CN[C@]1(C#N)CO[C@H](C)C1	401352576	346603547	/nfs/dbraw/zinc/60/35/47/346603547.db2.gz	ACGONEYVGNBKSR-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1C[C@@H](N(C)CC=O)CO1	401346507	346603578	/nfs/dbraw/zinc/60/35/78/346603578.db2.gz	CRLLMKCEYIHANS-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
CCN(CC#N)C(=O)C[C@@H]1CCOC1	401304756	346603662	/nfs/dbraw/zinc/60/36/62/346603662.db2.gz	BIIMBXNVCFXYBF-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
COCC1(CC(=O)N[C@H](C)C#N)CC1	401349124	346603676	/nfs/dbraw/zinc/60/36/76/346603676.db2.gz	ONPRTMXZYVUGKC-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H]1C[C@H](N(C)CC=O)CO1	401346511	346603817	/nfs/dbraw/zinc/60/38/17/346603817.db2.gz	CRLLMKCEYIHANS-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
CN[C@]1(C#N)CO[C@@H](C)C1	401352575	346603821	/nfs/dbraw/zinc/60/38/21/346603821.db2.gz	ACGONEYVGNBKSR-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@H]1CC[C@](N)(C#N)CO1	401360465	346604288	/nfs/dbraw/zinc/60/42/88/346604288.db2.gz	HRSSMLQFFAHFJY-BQBZGAKWSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@H]1C[C@](N)(C#N)CO1	401364043	346604315	/nfs/dbraw/zinc/60/43/15/346604315.db2.gz	DELAFAASMMCNDQ-WDSKDSINSA-N	0	0	126.159	0.016	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)CO1	401364036	346604351	/nfs/dbraw/zinc/60/43/51/346604351.db2.gz	DELAFAASMMCNDQ-PHDIDXHHSA-N	0	0	126.159	0.016	10	30		ACEERN
C[C@H](C#N)NC(=O)CC[C@@H]1CCOC1	401358861	346604360	/nfs/dbraw/zinc/60/43/60/346604360.db2.gz	QDYLVFDQFKIQMA-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)CO1	401364039	346604366	/nfs/dbraw/zinc/60/43/66/346604366.db2.gz	DELAFAASMMCNDQ-RITPCOANSA-N	0	0	126.159	0.016	10	30		ACEERN
C[C@H](C#N)NC(=O)CC[C@H]1CCOC1	401358855	346604417	/nfs/dbraw/zinc/60/44/17/346604417.db2.gz	QDYLVFDQFKIQMA-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H]1CC[C@@](N)(C#N)CO1	401360466	346604520	/nfs/dbraw/zinc/60/45/20/346604520.db2.gz	HRSSMLQFFAHFJY-NKWVEPMBSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1CC[C@@](N)(C#N)CO1	401360467	346604533	/nfs/dbraw/zinc/60/45/33/346604533.db2.gz	HRSSMLQFFAHFJY-RNFRBKRXSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1CC[C@](N)(C#N)CO1	401360468	346604587	/nfs/dbraw/zinc/60/45/87/346604587.db2.gz	HRSSMLQFFAHFJY-RQJHMYQMSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NC2CC2)CO1	401381945	346605140	/nfs/dbraw/zinc/60/51/40/346605140.db2.gz	IVZXOWBSMIVTRQ-VXNVDRBHSA-N	0	0	166.224	0.810	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NC2CC2)CO1	401381942	346605207	/nfs/dbraw/zinc/60/52/07/346605207.db2.gz	IVZXOWBSMIVTRQ-APPZFPTMSA-N	0	0	166.224	0.810	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NC2CC2)CO1	401381943	346605257	/nfs/dbraw/zinc/60/52/57/346605257.db2.gz	IVZXOWBSMIVTRQ-CBAPKCEASA-N	0	0	166.224	0.810	10	30		ACEERN
C[C@H]1C[C@](C#N)(NC2CC2)CO1	401381944	346605355	/nfs/dbraw/zinc/60/53/55/346605355.db2.gz	IVZXOWBSMIVTRQ-IONNQARKSA-N	0	0	166.224	0.810	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@H](C)C1	401415506	346606538	/nfs/dbraw/zinc/60/65/38/346606538.db2.gz	RVJGCGBOFDRDPZ-RKDXNWHRSA-N	0	0	164.208	0.280	10	30		ACEERN
C[C@H]1CC[C@@H](NC(=O)CC#N)CO1	401413623	346606636	/nfs/dbraw/zinc/60/66/36/346606636.db2.gz	SWBIRDZQFMHOCL-JGVFFNPUSA-N	0	0	182.223	0.584	10	30		ACEERN
C#CCN[C@@]1(C#N)CO[C@@H](C)C1	401415504	346606645	/nfs/dbraw/zinc/60/66/45/346606645.db2.gz	RVJGCGBOFDRDPZ-IUCAKERBSA-N	0	0	164.208	0.280	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H](C)OC1	401417223	346606694	/nfs/dbraw/zinc/60/66/94/346606694.db2.gz	ULWCPXZOULPHFJ-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H](CO)N(C)c1cncc(C#N)n1	401418487	346606747	/nfs/dbraw/zinc/60/67/47/346606747.db2.gz	AJBSVZIAJUZUTL-ZETCQYMHSA-N	0	0	192.222	0.165	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H](C)OC1	401417222	346606752	/nfs/dbraw/zinc/60/67/52/346606752.db2.gz	ULWCPXZOULPHFJ-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H](C)OC1	401417224	346606824	/nfs/dbraw/zinc/60/68/24/346606824.db2.gz	ULWCPXZOULPHFJ-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H]1CC[C@@H](NC(=O)CC#N)CO1	401413617	346606834	/nfs/dbraw/zinc/60/68/34/346606834.db2.gz	SWBIRDZQFMHOCL-HTQZYQBOSA-N	0	0	182.223	0.584	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@@H](C)C1	401415503	346606894	/nfs/dbraw/zinc/60/68/94/346606894.db2.gz	RVJGCGBOFDRDPZ-DTWKUNHWSA-N	0	0	164.208	0.280	10	30		ACEERN
C#CCN[C@@]1(C#N)CO[C@H](C)C1	401415500	346606948	/nfs/dbraw/zinc/60/69/48/346606948.db2.gz	RVJGCGBOFDRDPZ-BDAKNGLRSA-N	0	0	164.208	0.280	10	30		ACEERN
C[C@H]1CC[C@H](NC(=O)CC#N)CO1	401413626	346606954	/nfs/dbraw/zinc/60/69/54/346606954.db2.gz	SWBIRDZQFMHOCL-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H]1CC[C@H](NC(=O)CC#N)CO1	401413624	346606994	/nfs/dbraw/zinc/60/69/94/346606994.db2.gz	SWBIRDZQFMHOCL-SFYZADRCSA-N	0	0	182.223	0.584	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](C)OC1	401417225	346607013	/nfs/dbraw/zinc/60/70/13/346607013.db2.gz	ULWCPXZOULPHFJ-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCN[C@@]1(C#N)CC[C@H](C)OC1	401421383	346607165	/nfs/dbraw/zinc/60/71/65/346607165.db2.gz	VMLZCTYAVZRTIB-VHSXEESVSA-N	0	0	178.235	0.670	10	30		ACEERN
C#CCN[C@@]1(C#N)CC[C@@H](C)OC1	401421376	346607248	/nfs/dbraw/zinc/60/72/48/346607248.db2.gz	VMLZCTYAVZRTIB-NXEZZACHSA-N	0	0	178.235	0.670	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@@H](C)OC1	401421385	346607506	/nfs/dbraw/zinc/60/75/06/346607506.db2.gz	VMLZCTYAVZRTIB-ZJUUUORDSA-N	0	0	178.235	0.670	10	30		ACEERN
C#CCN[C@]1(C#N)CC[C@H](C)OC1	401421379	346607577	/nfs/dbraw/zinc/60/75/77/346607577.db2.gz	VMLZCTYAVZRTIB-UWVGGRQHSA-N	0	0	178.235	0.670	10	30		ACEERN
C[C@@H](O)CCNc1cncc(C#N)n1	401445944	346607782	/nfs/dbraw/zinc/60/77/82/346607782.db2.gz	ILEPLTIZXZVKFL-SSDOTTSWSA-N	0	0	192.222	0.531	10	30		ACEERN
CCN[C@]1(C#N)CO[C@H](C)C1	401447223	346607808	/nfs/dbraw/zinc/60/78/08/346607808.db2.gz	XZWVALPALDZWAZ-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@@]1(C#N)CO[C@H](C)C1	401447225	346607826	/nfs/dbraw/zinc/60/78/26/346607826.db2.gz	XZWVALPALDZWAZ-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@]1(C#N)CO[C@@H](C)C1	401447224	346607965	/nfs/dbraw/zinc/60/79/65/346607965.db2.gz	XZWVALPALDZWAZ-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@@]1(C#N)CO[C@@H](C)C1	401447226	346608003	/nfs/dbraw/zinc/60/80/03/346608003.db2.gz	XZWVALPALDZWAZ-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
N#Cc1cncc(NC2(CO)CC2)n1	401461394	346608929	/nfs/dbraw/zinc/60/89/29/346608929.db2.gz	QSMOEHLQTKOQJP-UHFFFAOYSA-N	0	0	190.206	0.285	10	30		ACEERN
CSC(=NC#N)N[C@H]1CO[C@H](C)C1	401470034	346609030	/nfs/dbraw/zinc/60/90/30/346609030.db2.gz	OIAIHZVJZVCBLU-RNFRBKRXSA-N	0	0	199.279	0.953	10	30		ACEERN
CSC(=NC#N)N[C@H]1CO[C@@H](C)C1	401470033	346609082	/nfs/dbraw/zinc/60/90/82/346609082.db2.gz	OIAIHZVJZVCBLU-NKWVEPMBSA-N	0	0	199.279	0.953	10	30		ACEERN
CSC(=NC#N)N[C@@H]1CO[C@H](C)C1	401470035	346609084	/nfs/dbraw/zinc/60/90/84/346609084.db2.gz	OIAIHZVJZVCBLU-RQJHMYQMSA-N	0	0	199.279	0.953	10	30		ACEERN
CSC(=NC#N)N[C@@H]1CO[C@@H](C)C1	401470032	346609096	/nfs/dbraw/zinc/60/90/96/346609096.db2.gz	OIAIHZVJZVCBLU-BQBZGAKWSA-N	0	0	199.279	0.953	10	30		ACEERN
C#CC(=O)Nc1cccnc1F	401499124	346610951	/nfs/dbraw/zinc/61/09/51/346610951.db2.gz	FZNHGESKKFLRTP-UHFFFAOYSA-N	0	0	164.139	0.792	10	30		ACEERN
C[C@H]1CC[C@@H](NC(=O)CS)CO1	401537826	346611964	/nfs/dbraw/zinc/61/19/64/346611964.db2.gz	SMAPMGSEYNUNSE-NKWVEPMBSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@H]1CC[C@H](NC(=O)CS)CO1	401537825	346611978	/nfs/dbraw/zinc/61/19/78/346611978.db2.gz	SMAPMGSEYNUNSE-BQBZGAKWSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1CC[C@H](NC(=O)CS)CO1	401537830	346612000	/nfs/dbraw/zinc/61/20/00/346612000.db2.gz	SMAPMGSEYNUNSE-RQJHMYQMSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1CC[C@@H](NC(=O)CS)CO1	401537828	346612002	/nfs/dbraw/zinc/61/20/02/346612002.db2.gz	SMAPMGSEYNUNSE-RNFRBKRXSA-N	0	0	189.280	0.600	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)CS)CO1	401574244	346612232	/nfs/dbraw/zinc/61/22/32/346612232.db2.gz	NEPSWCLVQRCGBZ-RITPCOANSA-N	0	0	175.253	0.210	10	30		ACEERN
CCO[C@@]1(C=O)CO[C@@H](C)C1	401558528	346612246	/nfs/dbraw/zinc/61/22/46/346612246.db2.gz	FGGJNSZEDQXYPA-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@]1(C=O)CO[C@@H](C)C1	401558949	346612278	/nfs/dbraw/zinc/61/22/78/346612278.db2.gz	FODRRQZEILTJGA-NKWVEPMBSA-N	0	0	144.170	0.379	10	30		ACEERN
CCO[C@]1(C=O)CO[C@@H](C)C1	401558522	346612302	/nfs/dbraw/zinc/61/23/02/346612302.db2.gz	FGGJNSZEDQXYPA-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@]1(C=O)CC[C@@H](C)OC1	401563555	346612306	/nfs/dbraw/zinc/61/23/06/346612306.db2.gz	HYCQRSHIVDYAJV-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@]1(C=O)CC[C@@H](C)OC1	401563552	346612342	/nfs/dbraw/zinc/61/23/42/346612342.db2.gz	HYCQRSHIVDYAJV-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@H]1C[C@H](NC(=O)CS)CO1	401574246	346612390	/nfs/dbraw/zinc/61/23/90/346612390.db2.gz	NEPSWCLVQRCGBZ-WDSKDSINSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@H]1CCC(=NNC(N)=S)CO1	401558050	346612396	/nfs/dbraw/zinc/61/23/96/346612396.db2.gz	FDMFSZYTPJXUOI-YFKPBYRVSA-N	0	0	187.268	0.375	10	30		ACEERN
CO[C@]1(C=O)CO[C@H](C)C1	401558950	346612408	/nfs/dbraw/zinc/61/24/08/346612408.db2.gz	FODRRQZEILTJGA-RNFRBKRXSA-N	0	0	144.170	0.379	10	30		ACEERN
CO[C@@]1(C=O)CC[C@H](C)OC1	401563554	346612498	/nfs/dbraw/zinc/61/24/98/346612498.db2.gz	HYCQRSHIVDYAJV-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
CCO[C@]1(C=O)CO[C@H](C)C1	401558518	346612560	/nfs/dbraw/zinc/61/25/60/346612560.db2.gz	FGGJNSZEDQXYPA-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H]1CCC(=NNC(N)=S)CO1	401558049	346612588	/nfs/dbraw/zinc/61/25/88/346612588.db2.gz	FDMFSZYTPJXUOI-RXMQYKEDSA-N	0	0	187.268	0.375	10	30		ACEERN
CO[C@@]1(C=O)CO[C@@H](C)C1	401558948	346612652	/nfs/dbraw/zinc/61/26/52/346612652.db2.gz	FODRRQZEILTJGA-BQBZGAKWSA-N	0	0	144.170	0.379	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)CS)CO1	401574243	346612673	/nfs/dbraw/zinc/61/26/73/346612673.db2.gz	NEPSWCLVQRCGBZ-PHDIDXHHSA-N	0	0	175.253	0.210	10	30		ACEERN
C[C@H]1C[C@@H](NC(=O)CS)CO1	401574240	346612686	/nfs/dbraw/zinc/61/26/86/346612686.db2.gz	NEPSWCLVQRCGBZ-NTSWFWBYSA-N	0	0	175.253	0.210	10	30		ACEERN
CCO[C@@]1(C=O)CO[C@H](C)C1	401558526	346612698	/nfs/dbraw/zinc/61/26/98/346612698.db2.gz	FGGJNSZEDQXYPA-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@]1(C=O)CC[C@H](C)OC1	401563556	346612709	/nfs/dbraw/zinc/61/27/09/346612709.db2.gz	HYCQRSHIVDYAJV-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@]1(C=O)CO[C@H](C)C1	401558951	346612713	/nfs/dbraw/zinc/61/27/13/346612713.db2.gz	FODRRQZEILTJGA-RQJHMYQMSA-N	0	0	144.170	0.379	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1CO[C@H](C)C1	401592193	346612993	/nfs/dbraw/zinc/61/29/93/346612993.db2.gz	XOVZEJGCIFZMFJ-DSYKOEDSSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)[C@@H](C)S)CO1	401592195	346613088	/nfs/dbraw/zinc/61/30/88/346613088.db2.gz	XOVZEJGCIFZMFJ-QYNIQEEDSA-N	0	0	189.280	0.598	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1CO[C@H](C)C1	401592196	346613181	/nfs/dbraw/zinc/61/31/81/346613181.db2.gz	XOVZEJGCIFZMFJ-VQVTYTSYSA-N	0	0	189.280	0.598	10	30		ACEERN
CN(CC=O)[C@H]1CCCOC1	401600160	346613185	/nfs/dbraw/zinc/61/31/85/346613185.db2.gz	DHXDHUZIDSZHFY-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)[C@@H](C)S)CO1	401592194	346613236	/nfs/dbraw/zinc/61/32/36/346613236.db2.gz	XOVZEJGCIFZMFJ-FSDSQADBSA-N	0	0	189.280	0.598	10	30		ACEERN
CN[C@@]1(C#N)CNC[C@H](C)C1	401656428	346614201	/nfs/dbraw/zinc/61/42/01/346614201.db2.gz	UVPXUICNMNBPFF-SFYZADRCSA-N	0	0	153.229	0.098	10	30		ACEERN
CN[C@]1(C#N)CNC[C@@H](C)C1	401656427	346614288	/nfs/dbraw/zinc/61/42/88/346614288.db2.gz	UVPXUICNMNBPFF-JGVFFNPUSA-N	0	0	153.229	0.098	10	30		ACEERN
CN[C@@]1(C#N)CNC[C@@H](C)C1	401656429	346614366	/nfs/dbraw/zinc/61/43/66/346614366.db2.gz	UVPXUICNMNBPFF-YUMQZZPRSA-N	0	0	153.229	0.098	10	30		ACEERN
CN[C@]1(C#N)CNC[C@H](C)C1	401656424	346614534	/nfs/dbraw/zinc/61/45/34/346614534.db2.gz	UVPXUICNMNBPFF-HTQZYQBOSA-N	0	0	153.229	0.098	10	30		ACEERN
CC(C)N[C@@]1(C#N)CNC[C@H](C)C1	401679624	346614815	/nfs/dbraw/zinc/61/48/15/346614815.db2.gz	QNSWEYBPMXEHPC-ZJUUUORDSA-N	0	0	181.283	0.876	10	30		ACEERN
CC(C)N[C@]1(C#N)CNC[C@@H](C)C1	401679622	346614864	/nfs/dbraw/zinc/61/48/64/346614864.db2.gz	QNSWEYBPMXEHPC-VHSXEESVSA-N	0	0	181.283	0.876	10	30		ACEERN
C[C@H]1CNC[C@](C#N)(NC2CC2)C1	401673410	346614890	/nfs/dbraw/zinc/61/48/90/346614890.db2.gz	MVHHZHGODOKPPH-SCZZXKLOSA-N	0	0	179.267	0.630	10	30		ACEERN
C[Si](C)(C)CN1CCNC[C@H]1C#N	401673919	346614923	/nfs/dbraw/zinc/61/49/23/346614923.db2.gz	HREKZRZVEROXEV-SECBINFHSA-N	0	0	197.358	0.661	10	30		ACEERN
C#CCN[C@@]1(C#N)CNC[C@H](C)C1	401678557	346615012	/nfs/dbraw/zinc/61/50/12/346615012.db2.gz	PVQNBEOXJWXPCL-ZJUUUORDSA-N	0	0	177.251	0.101	10	30		ACEERN
C[C@@H]1CNC[C@@](C#N)(NC2CC2)C1	401673412	346615072	/nfs/dbraw/zinc/61/50/72/346615072.db2.gz	MVHHZHGODOKPPH-WCBMZHEXSA-N	0	0	179.267	0.630	10	30		ACEERN
C[C@H]1CNC[C@@](C#N)(NC2CC2)C1	401673406	346615102	/nfs/dbraw/zinc/61/51/02/346615102.db2.gz	MVHHZHGODOKPPH-PSASIEDQSA-N	0	0	179.267	0.630	10	30		ACEERN
C#CCN[C@@]1(C#N)CNC[C@@H](C)C1	401678555	346615157	/nfs/dbraw/zinc/61/51/57/346615157.db2.gz	PVQNBEOXJWXPCL-UWVGGRQHSA-N	0	0	177.251	0.101	10	30		ACEERN
C[Si](C)(C)CN1CCNC[C@@H]1C#N	401673922	346615180	/nfs/dbraw/zinc/61/51/80/346615180.db2.gz	HREKZRZVEROXEV-VIFPVBQESA-N	0	0	197.358	0.661	10	30		ACEERN
CC(C)N[C@@]1(C#N)CNC[C@@H](C)C1	401679621	346615201	/nfs/dbraw/zinc/61/52/01/346615201.db2.gz	QNSWEYBPMXEHPC-UWVGGRQHSA-N	0	0	181.283	0.876	10	30		ACEERN
C#CCN[C@]1(C#N)CNC[C@H](C)C1	401678554	346615264	/nfs/dbraw/zinc/61/52/64/346615264.db2.gz	PVQNBEOXJWXPCL-NXEZZACHSA-N	0	0	177.251	0.101	10	30		ACEERN
C#CCN[C@]1(C#N)CNC[C@@H](C)C1	401678556	346615270	/nfs/dbraw/zinc/61/52/70/346615270.db2.gz	PVQNBEOXJWXPCL-VHSXEESVSA-N	0	0	177.251	0.101	10	30		ACEERN
CC(C)N[C@]1(C#N)CNC[C@H](C)C1	401679620	346615286	/nfs/dbraw/zinc/61/52/86/346615286.db2.gz	QNSWEYBPMXEHPC-NXEZZACHSA-N	0	0	181.283	0.876	10	30		ACEERN
C#C[C@@H](NN)C1CCSCC1	401682436	346615539	/nfs/dbraw/zinc/61/55/39/346615539.db2.gz	ZNHMSEVULLZCRN-MRVPVSSYSA-N	0	0	170.281	0.595	10	30		ACEERN
CCN[C@@]1(C#N)CNC[C@@H](C)C1	401688370	346615677	/nfs/dbraw/zinc/61/56/77/346615677.db2.gz	YOHNHKWJSVOTMU-IUCAKERBSA-N	0	0	167.256	0.488	10	30		ACEERN
CCN[C@]1(C#N)CNC[C@@H](C)C1	401688369	346615747	/nfs/dbraw/zinc/61/57/47/346615747.db2.gz	YOHNHKWJSVOTMU-DTWKUNHWSA-N	0	0	167.256	0.488	10	30		ACEERN
CCN[C@@]1(C#N)CNC[C@H](C)C1	401688366	346615763	/nfs/dbraw/zinc/61/57/63/346615763.db2.gz	YOHNHKWJSVOTMU-BDAKNGLRSA-N	0	0	167.256	0.488	10	30		ACEERN
C#C[C@H](NN)C1CCSCC1	401682440	346615818	/nfs/dbraw/zinc/61/58/18/346615818.db2.gz	ZNHMSEVULLZCRN-QMMMGPOBSA-N	0	0	170.281	0.595	10	30		ACEERN
CCN[C@]1(C#N)CNC[C@H](C)C1	401688372	346615831	/nfs/dbraw/zinc/61/58/31/346615831.db2.gz	YOHNHKWJSVOTMU-RKDXNWHRSA-N	0	0	167.256	0.488	10	30		ACEERN
CO[C@@]1(CO)CCCN(CCC#N)C1	401780565	346617597	/nfs/dbraw/zinc/61/75/97/346617597.db2.gz	PUNBAJHMGLRAGX-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
C=CC(=O)Cc1cncn1C	401774333	346617610	/nfs/dbraw/zinc/61/76/10/346617610.db2.gz	QXQZKUKBSBRUCM-UHFFFAOYSA-N	0	0	150.181	0.718	10	30		ACEERN
CO[C@]1(CO)CCCN(CCC#N)C1	401780566	346617626	/nfs/dbraw/zinc/61/76/26/346617626.db2.gz	PUNBAJHMGLRAGX-SNVBAGLBSA-N	0	0	198.266	0.373	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H](O)CC[C@@H]1C	401802370	346618481	/nfs/dbraw/zinc/61/84/81/346618481.db2.gz	VRLLJUQBCHSGJF-CIUDSAMLSA-N	0	0	196.250	0.518	10	30		ACEERN
C=CCn1nncc1C(C)=O	401820013	346619177	/nfs/dbraw/zinc/61/91/77/346619177.db2.gz	JNTYDNLFJAEIKP-UHFFFAOYSA-N	0	0	151.169	0.667	10	30		ACEERN
C[C@@H]1CC[C@@]2(CO1)CO2	401822761	346619475	/nfs/dbraw/zinc/61/94/75/346619475.db2.gz	AIVXBXXOJDXZGQ-RNFRBKRXSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@H]1CC[C@]2(CO1)CO2	401822758	346619537	/nfs/dbraw/zinc/61/95/37/346619537.db2.gz	AIVXBXXOJDXZGQ-BQBZGAKWSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@H]1CC[C@@]2(CO1)CO2	401822760	346619633	/nfs/dbraw/zinc/61/96/33/346619633.db2.gz	AIVXBXXOJDXZGQ-NKWVEPMBSA-N	0	0	128.171	0.954	10	30		ACEERN
C[C@@H]1CC[C@]2(CO1)CO2	401822762	346619845	/nfs/dbraw/zinc/61/98/45/346619845.db2.gz	AIVXBXXOJDXZGQ-RQJHMYQMSA-N	0	0	128.171	0.954	10	30		ACEERN
C=CCCNC(=O)[C@]1(OC)CCOC1	401861429	346620131	/nfs/dbraw/zinc/62/01/31/346620131.db2.gz	QPHRFWKOHDVODO-JTQLQIEISA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCCNC(=O)[C@@]1(OC)CCOC1	401861431	346620195	/nfs/dbraw/zinc/62/01/95/346620195.db2.gz	QPHRFWKOHDVODO-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
CC(C)(O)C#Cc1c[nH]cn1	401872891	346620752	/nfs/dbraw/zinc/62/07/52/346620752.db2.gz	IXMCSXBEEYJIGH-UHFFFAOYSA-N	0	0	150.181	0.532	10	30		ACEERN
C=CCn1nnc(C(=O)OCC)c1C	401867140	346620926	/nfs/dbraw/zinc/62/09/26/346620926.db2.gz	GGJSGSIHWCGSDH-UHFFFAOYSA-N	0	0	195.222	0.949	10	30		ACEERN
C[C@@H]1C[C@@]2(CC[C@@H](C=O)O2)CO1	401875459	346621463	/nfs/dbraw/zinc/62/14/63/346621463.db2.gz	CPGWIORJLCTCHN-VGMNWLOBSA-N	0	0	170.208	0.912	10	30		ACEERN
C[C@@H]1C[C@]2(CC[C@H](C=O)O2)CO1	401875458	346621546	/nfs/dbraw/zinc/62/15/46/346621546.db2.gz	CPGWIORJLCTCHN-IWSPIJDZSA-N	0	0	170.208	0.912	10	30		ACEERN
Cn1cncc1CC[C@@H]1CO1	401875859	346621622	/nfs/dbraw/zinc/62/16/22/346621622.db2.gz	NIUZWMTZCBVLQO-MRVPVSSYSA-N	0	0	152.197	0.752	10	30		ACEERN
C[C@@H]1C[C@]2(CC[C@@H](C=O)O2)CO1	401875457	346621766	/nfs/dbraw/zinc/62/17/66/346621766.db2.gz	CPGWIORJLCTCHN-HRDYMLBCSA-N	0	0	170.208	0.912	10	30		ACEERN
Cn1cncc1CC[C@H]1CO1	401875860	346621816	/nfs/dbraw/zinc/62/18/16/346621816.db2.gz	NIUZWMTZCBVLQO-QMMMGPOBSA-N	0	0	152.197	0.752	10	30		ACEERN
C[C@@H]1C[C@@]2(CC[C@H](C=O)O2)CO1	401875456	346621885	/nfs/dbraw/zinc/62/18/85/346621885.db2.gz	CPGWIORJLCTCHN-HLTSFMKQSA-N	0	0	170.208	0.912	10	30		ACEERN
COC(=O)[C@]1(C)O[C@@]12CO[C@H](C)C2	401897569	346623113	/nfs/dbraw/zinc/62/31/13/346623113.db2.gz	YYFWLVGJQNAMKV-YEPSODPASA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@]1(C)O[C@]12CO[C@H](C)C2	401897566	346623183	/nfs/dbraw/zinc/62/31/83/346623183.db2.gz	YYFWLVGJQNAMKV-BWVDBABLSA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@]1(C)O[C@]12CO[C@@H](C)C2	401897567	346623279	/nfs/dbraw/zinc/62/32/79/346623279.db2.gz	YYFWLVGJQNAMKV-CNUIFLNQSA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@]1(C)O[C@@]12CO[C@@H](C)C2	401897568	346623345	/nfs/dbraw/zinc/62/33/45/346623345.db2.gz	YYFWLVGJQNAMKV-XVYDVKMFSA-N	0	0	186.207	0.496	10	30		ACEERN
C[C@@H]1C[C@@]2(CO1)O[C@@H]2C#N	401900792	346623780	/nfs/dbraw/zinc/62/37/80/346623780.db2.gz	FHNJJWJRVBBSGF-QYNIQEEDSA-N	0	0	139.154	0.456	10	30		ACEERN
OCCCC#Cc1c[nH]cn1	401903575	346623785	/nfs/dbraw/zinc/62/37/85/346623785.db2.gz	POTZIPXHOWQGLP-UHFFFAOYSA-N	0	0	150.181	0.534	10	30		ACEERN
C[C@@H]1C[C@]2(CO1)O[C@H]2C#N	401900779	346623828	/nfs/dbraw/zinc/62/38/28/346623828.db2.gz	FHNJJWJRVBBSGF-DSYKOEDSSA-N	0	0	139.154	0.456	10	30		ACEERN
C[C@@H]1C[C@]2(CO1)O[C@@H]2C#N	401900791	346623888	/nfs/dbraw/zinc/62/38/88/346623888.db2.gz	FHNJJWJRVBBSGF-FSDSQADBSA-N	0	0	139.154	0.456	10	30		ACEERN
C[C@@H]1C[C@@](O)(CC=O)CO1	401900750	346623894	/nfs/dbraw/zinc/62/38/94/346623894.db2.gz	FGNXYMBIAYALCB-RQJHMYQMSA-N	0	0	144.170	0.115	10	30		ACEERN
C[C@@H]1C[C@@]2(CO1)O[C@H]2C#N	401900794	346623945	/nfs/dbraw/zinc/62/39/45/346623945.db2.gz	FHNJJWJRVBBSGF-VQVTYTSYSA-N	0	0	139.154	0.456	10	30		ACEERN
C[C@@H]1C[C@](O)(CC=O)CO1	401900747	346623950	/nfs/dbraw/zinc/62/39/50/346623950.db2.gz	FGNXYMBIAYALCB-RNFRBKRXSA-N	0	0	144.170	0.115	10	30		ACEERN
C[C@H]1C[C@@](O)(CC=O)CO1	401900744	346623956	/nfs/dbraw/zinc/62/39/56/346623956.db2.gz	FGNXYMBIAYALCB-BQBZGAKWSA-N	0	0	144.170	0.115	10	30		ACEERN
C[C@H]1C[C@](O)(CC=O)CO1	401900745	346624049	/nfs/dbraw/zinc/62/40/49/346624049.db2.gz	FGNXYMBIAYALCB-NKWVEPMBSA-N	0	0	144.170	0.115	10	30		ACEERN
CC[C@](C)(O)C#Cc1c[nH]cn1	401918810	346624451	/nfs/dbraw/zinc/62/44/51/346624451.db2.gz	YSEJWHUOADRZQC-VIFPVBQESA-N	0	0	164.208	0.922	10	30		ACEERN
CCOC(=O)C#Cc1c[nH]cn1	401917279	346624482	/nfs/dbraw/zinc/62/44/82/346624482.db2.gz	XWIDMZNCSIKOEM-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
C[C@@H]1C[C@@](O)(CCC=O)CO1	401925864	346624484	/nfs/dbraw/zinc/62/44/84/346624484.db2.gz	LNQORXNMSJMJOV-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
OCCC#Cc1c[nH]cn1	401914437	346624496	/nfs/dbraw/zinc/62/44/96/346624496.db2.gz	VSVWFDPTCLGIMD-UHFFFAOYSA-N	0	0	136.154	0.144	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CC[C@H](C)OC2	401939762	346625021	/nfs/dbraw/zinc/62/50/21/346625021.db2.gz	OGQVRCOESAKUOZ-ZKWXMUAHSA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]12CC[C@@H](C)OC2	401939759	346625023	/nfs/dbraw/zinc/62/50/23/346625023.db2.gz	OGQVRCOESAKUOZ-BKPPORCPSA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@H](C)C2	401937217	346625031	/nfs/dbraw/zinc/62/50/31/346625031.db2.gz	NHJJPLMDGCSREH-GKROBHDKSA-N	0	0	172.180	0.106	10	30		ACEERN
C[C@@H]1CC[C@@](O)(CC=O)CO1	401941166	346625053	/nfs/dbraw/zinc/62/50/53/346625053.db2.gz	OWZUJZJJWZIPBB-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@H]1C[C@@]2(CO1)CO2	401950297	346625076	/nfs/dbraw/zinc/62/50/76/346625076.db2.gz	UHSHOBONXAQTII-NTSWFWBYSA-N	0	0	114.144	0.564	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]12CC[C@H](C)OC2	401939758	346625079	/nfs/dbraw/zinc/62/50/79/346625079.db2.gz	OGQVRCOESAKUOZ-ACLDMZEESA-N	0	0	186.207	0.496	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]12CO[C@@H](C)C2	401937219	346625109	/nfs/dbraw/zinc/62/51/09/346625109.db2.gz	NHJJPLMDGCSREH-HAFWLYHUSA-N	0	0	172.180	0.106	10	30		ACEERN
C=CCn1cc(C=O)nn1	401949408	346625125	/nfs/dbraw/zinc/62/51/25/346625125.db2.gz	LEBJDLXHGJZMER-UHFFFAOYSA-N	0	0	137.142	0.277	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@@H](C)C2	401937222	346625130	/nfs/dbraw/zinc/62/51/30/346625130.db2.gz	NHJJPLMDGCSREH-VMHSAVOQSA-N	0	0	172.180	0.106	10	30		ACEERN
C=CCn1cc(N)nn1	401952035	346625152	/nfs/dbraw/zinc/62/51/52/346625152.db2.gz	MUSKRSNKYQBWJI-UHFFFAOYSA-N	0	0	124.147	0.046	10	30		ACEERN
C[C@@H]1C[C@@]2(CO1)CO2	401950300	346625172	/nfs/dbraw/zinc/62/51/72/346625172.db2.gz	UHSHOBONXAQTII-PHDIDXHHSA-N	0	0	114.144	0.564	10	30		ACEERN
C[C@H]1C[C@]2(CO1)CO2	401950302	346625183	/nfs/dbraw/zinc/62/51/83/346625183.db2.gz	UHSHOBONXAQTII-WDSKDSINSA-N	0	0	114.144	0.564	10	30		ACEERN
C[C@H]1CC[C@@](O)(CC=O)CO1	401941167	346625189	/nfs/dbraw/zinc/62/51/89/346625189.db2.gz	OWZUJZJJWZIPBB-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@@H]1C[C@]2(CO1)CO2	401950301	346625200	/nfs/dbraw/zinc/62/52/00/346625200.db2.gz	UHSHOBONXAQTII-RITPCOANSA-N	0	0	114.144	0.564	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CC[C@@H](C)OC2	401939761	346625237	/nfs/dbraw/zinc/62/52/37/346625237.db2.gz	OGQVRCOESAKUOZ-FJXKBIBVSA-N	0	0	186.207	0.496	10	30		ACEERN
C[C@@H]1CC[C@](O)(CC=O)CO1	401941170	346625254	/nfs/dbraw/zinc/62/52/54/346625254.db2.gz	OWZUJZJJWZIPBB-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@H]1CC[C@](O)(CC=O)CO1	401941171	346625260	/nfs/dbraw/zinc/62/52/60/346625260.db2.gz	OWZUJZJJWZIPBB-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
COC(=O)[C@@H]1O[C@@]12CO[C@H](C)C2	401937215	346625272	/nfs/dbraw/zinc/62/52/72/346625272.db2.gz	NHJJPLMDGCSREH-CHKWXVPMSA-N	0	0	172.180	0.106	10	30		ACEERN
C=CCn1nnc(N)c1CC	401940705	346625276	/nfs/dbraw/zinc/62/52/76/346625276.db2.gz	FYSDCWBAAPDYQU-UHFFFAOYSA-N	0	0	152.201	0.609	10	30		ACEERN
C[C@@H]1CC[C@@]2(CO1)O[C@H]2C#N	401955359	346625795	/nfs/dbraw/zinc/62/57/95/346625795.db2.gz	YQDVQJVYVYDNIO-CSMHCCOUSA-N	0	0	153.181	0.846	10	30		ACEERN
C[C@@H]1CC[C@]2(CO1)O[C@H]2C#N	401955361	346625632	/nfs/dbraw/zinc/62/56/32/346625632.db2.gz	YQDVQJVYVYDNIO-GJMOJQLCSA-N	0	0	153.181	0.846	10	30		ACEERN
C[C@@H]1CC[C@]2(CO1)O[C@@H]2C#N	401955357	346625689	/nfs/dbraw/zinc/62/56/89/346625689.db2.gz	YQDVQJVYVYDNIO-BWZBUEFSSA-N	0	0	153.181	0.846	10	30		ACEERN
C[C@@H]1CC[C@@]2(CO1)O[C@@H]2C#N	401955363	346625705	/nfs/dbraw/zinc/62/57/05/346625705.db2.gz	YQDVQJVYVYDNIO-PRJMDXOYSA-N	0	0	153.181	0.846	10	30		ACEERN
C=CCn1nnc(N)c1C	401962504	346626001	/nfs/dbraw/zinc/62/60/01/346626001.db2.gz	YEPDFKLYDPERKF-UHFFFAOYSA-N	0	0	138.174	0.355	10	30		ACEERN
CCc1cnn(C[C@H]2CO2)c1	402023953	346626260	/nfs/dbraw/zinc/62/62/60/346626260.db2.gz	UBXVWEGDXZXYJO-QMMMGPOBSA-N	0	0	152.197	0.844	10	30		ACEERN
CCc1cnn(C[C@@H]2CO2)c1	402023951	346626313	/nfs/dbraw/zinc/62/63/13/346626313.db2.gz	UBXVWEGDXZXYJO-MRVPVSSYSA-N	0	0	152.197	0.844	10	30		ACEERN
CCc1cnn(CC=O)c1	402047739	346626548	/nfs/dbraw/zinc/62/65/48/346626548.db2.gz	OYOXABGFJURETF-UHFFFAOYSA-N	0	0	138.170	0.644	10	30		ACEERN
O=CCn1cc(C2CC2)cn1	402057672	346626986	/nfs/dbraw/zinc/62/69/86/346626986.db2.gz	SHVNMIYAUMQHPQ-UHFFFAOYSA-N	0	0	150.181	0.959	10	30		ACEERN
C[C@H]1C[C@H](N[C@H](C)C#N)CO1	402354914	346628774	/nfs/dbraw/zinc/62/87/74/346628774.db2.gz	TXDMMQJWQLLQEH-CSMHCCOUSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H]1C[C@@H](N[C@H](C)C#N)CO1	402354916	346628826	/nfs/dbraw/zinc/62/88/26/346628826.db2.gz	TXDMMQJWQLLQEH-GJMOJQLCSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CO[C@H](C)C1	402354917	346628890	/nfs/dbraw/zinc/62/88/90/346628890.db2.gz	TXDMMQJWQLLQEH-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
C[C@H](C#N)N[C@H]1CO[C@H](C)C1	402354912	346629261	/nfs/dbraw/zinc/62/92/61/346629261.db2.gz	TXDMMQJWQLLQEH-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
CN[C@@]1(C#N)CC[C@@H](O)C1	402418880	346629537	/nfs/dbraw/zinc/62/95/37/346629537.db2.gz	AZXASXJGFRGLHP-RQJHMYQMSA-N	0	0	140.186	0.013	10	30		ACEERN
C[C@@H]1CC[C@@H](NCC#N)CO1	402382287	346629594	/nfs/dbraw/zinc/62/95/94/346629594.db2.gz	NPRGGRNHEDFURY-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@]1(C#N)CC[C@H](O)C1	402418877	346629613	/nfs/dbraw/zinc/62/96/13/346629613.db2.gz	AZXASXJGFRGLHP-BQBZGAKWSA-N	0	0	140.186	0.013	10	30		ACEERN
CN[C@]1(C#N)CC[C@H](O)C1	402418878	346629616	/nfs/dbraw/zinc/62/96/16/346629616.db2.gz	AZXASXJGFRGLHP-NKWVEPMBSA-N	0	0	140.186	0.013	10	30		ACEERN
CCN[C@]1(C#N)CC[C@@H](O)C1	402424052	346629700	/nfs/dbraw/zinc/62/97/00/346629700.db2.gz	DFIAWNDPNWGXNA-HTQZYQBOSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@@H]1C[C@H](NCC#N)CO1	402367940	346629705	/nfs/dbraw/zinc/62/97/05/346629705.db2.gz	XKJJCMXYBOXCQN-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
CCN[C@]1(C#N)CCC[C@H](O)C1	402426631	346629717	/nfs/dbraw/zinc/62/97/17/346629717.db2.gz	DPQUZPMFURAUKL-DTWKUNHWSA-N	0	0	168.240	0.793	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H](O)C1	402418879	346629750	/nfs/dbraw/zinc/62/97/50/346629750.db2.gz	AZXASXJGFRGLHP-RNFRBKRXSA-N	0	0	140.186	0.013	10	30		ACEERN
CCN[C@@]1(C#N)CCC[C@@H](O)C1	402426630	346629831	/nfs/dbraw/zinc/62/98/31/346629831.db2.gz	DPQUZPMFURAUKL-BDAKNGLRSA-N	0	0	168.240	0.793	10	30		ACEERN
N#C[C@]1(NC2CC2)CC[C@H](O)C1	402424844	346629776	/nfs/dbraw/zinc/62/97/76/346629776.db2.gz	CKINAHHELSLNFH-IUCAKERBSA-N	0	0	166.224	0.546	10	30		ACEERN
CCN[C@@]1(C#N)CC[C@@H](O)C1	402424057	346629787	/nfs/dbraw/zinc/62/97/87/346629787.db2.gz	DFIAWNDPNWGXNA-SFYZADRCSA-N	0	0	154.213	0.403	10	30		ACEERN
CCN[C@@]1(C#N)CC[C@H](O)C1	402424058	346629821	/nfs/dbraw/zinc/62/98/21/346629821.db2.gz	DFIAWNDPNWGXNA-YUMQZZPRSA-N	0	0	154.213	0.403	10	30		ACEERN
C[C@H]1C[C@H](NCC#N)CO1	402367935	346629854	/nfs/dbraw/zinc/62/98/54/346629854.db2.gz	XKJJCMXYBOXCQN-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@@H]1C[C@@H](NCC#N)CO1	402367939	346629912	/nfs/dbraw/zinc/62/99/12/346629912.db2.gz	XKJJCMXYBOXCQN-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
N#C[C@@]1(NC2CC2)CC[C@H](O)C1	402424843	346629916	/nfs/dbraw/zinc/62/99/16/346629916.db2.gz	CKINAHHELSLNFH-DTWKUNHWSA-N	0	0	166.224	0.546	10	30		ACEERN
N#C[C@@]1(NC2CC2)CC[C@@H](O)C1	402424846	346629921	/nfs/dbraw/zinc/62/99/21/346629921.db2.gz	CKINAHHELSLNFH-RKDXNWHRSA-N	0	0	166.224	0.546	10	30		ACEERN
C[C@H]1CC[C@@H](NCC#N)CO1	402382288	346629931	/nfs/dbraw/zinc/62/99/31/346629931.db2.gz	NPRGGRNHEDFURY-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CCN[C@]1(C#N)CC[C@H](O)C1	402424055	346629965	/nfs/dbraw/zinc/62/99/65/346629965.db2.gz	DFIAWNDPNWGXNA-JGVFFNPUSA-N	0	0	154.213	0.403	10	30		ACEERN
N#C[C@]1(NC2CC2)CC[C@@H](O)C1	402424841	346629971	/nfs/dbraw/zinc/62/99/71/346629971.db2.gz	CKINAHHELSLNFH-BDAKNGLRSA-N	0	0	166.224	0.546	10	30		ACEERN
C[C@@H]1CC[C@H](NCC#N)CO1	402382289	346629981	/nfs/dbraw/zinc/62/99/81/346629981.db2.gz	NPRGGRNHEDFURY-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1CC[C@H](NCC#N)CO1	402382290	346630032	/nfs/dbraw/zinc/63/00/32/346630032.db2.gz	NPRGGRNHEDFURY-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1C[C@@H](NCC#N)CO1	402367937	346630041	/nfs/dbraw/zinc/63/00/41/346630041.db2.gz	XKJJCMXYBOXCQN-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
N#C[C@]1(NC2CC2)CCC[C@@H](O)C1	402460524	346630246	/nfs/dbraw/zinc/63/02/46/346630246.db2.gz	XSBGFJKEFZQWGR-ZJUUUORDSA-N	0	0	180.251	0.936	10	30		ACEERN
C#C[C@H](C)NC(=O)c1conc1C	402491500	346630250	/nfs/dbraw/zinc/63/02/50/346630250.db2.gz	BPEDTUCCAQEMAP-LURJTMIESA-N	0	0	178.191	0.735	10	30		ACEERN
CN[C@@]1(C#N)CCC[C@@H](O)C1	402472267	346630263	/nfs/dbraw/zinc/63/02/63/346630263.db2.gz	IYVBZCUCUIRULN-SFYZADRCSA-N	0	0	154.213	0.403	10	30		ACEERN
N#C[C@]1(N)CCC[C@@H]1CCO	402467796	346630273	/nfs/dbraw/zinc/63/02/73/346630273.db2.gz	FHRHUGUKWDMMHR-HTQZYQBOSA-N	0	0	154.213	0.390	10	30		ACEERN
CCN[C@@]1(C#N)CCC[C@H](O)C1	402426632	346630281	/nfs/dbraw/zinc/63/02/81/346630281.db2.gz	DPQUZPMFURAUKL-IUCAKERBSA-N	0	0	168.240	0.793	10	30		ACEERN
CN[C@@](C)(C#N)C[C@@H](C)O	402467084	346630305	/nfs/dbraw/zinc/63/03/05/346630305.db2.gz	DOOISOSUGORDMX-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
N#C[C@@]1(N)CCC[C@H]1CCO	402467799	346630313	/nfs/dbraw/zinc/63/03/13/346630313.db2.gz	FHRHUGUKWDMMHR-YUMQZZPRSA-N	0	0	154.213	0.390	10	30		ACEERN
CN[C@](C)(C#N)C[C@H](C)O	402467082	346630319	/nfs/dbraw/zinc/63/03/19/346630319.db2.gz	DOOISOSUGORDMX-BQBZGAKWSA-N	0	0	142.202	0.259	10	30		ACEERN
N#C[C@](N)(CO)c1ccccc1	402434794	346630324	/nfs/dbraw/zinc/63/03/24/346630324.db2.gz	JVSDCSNRVFHXBC-VIFPVBQESA-N	0	0	162.192	0.356	10	30		ACEERN
N#C[C@]1(NC2CC2)CCC[C@H](O)C1	402460522	346630327	/nfs/dbraw/zinc/63/03/27/346630327.db2.gz	XSBGFJKEFZQWGR-UWVGGRQHSA-N	0	0	180.251	0.936	10	30		ACEERN
CN[C@@]1(C#N)CCC[C@H](O)C1	402472268	346630334	/nfs/dbraw/zinc/63/03/34/346630334.db2.gz	IYVBZCUCUIRULN-YUMQZZPRSA-N	0	0	154.213	0.403	10	30		ACEERN
CN[C@](C)(C#N)C[C@@H](C)O	402467085	346630338	/nfs/dbraw/zinc/63/03/38/346630338.db2.gz	DOOISOSUGORDMX-RQJHMYQMSA-N	0	0	142.202	0.259	10	30		ACEERN
CN[C@]1(C#N)CCC[C@H](O)C1	402472266	346630347	/nfs/dbraw/zinc/63/03/47/346630347.db2.gz	IYVBZCUCUIRULN-JGVFFNPUSA-N	0	0	154.213	0.403	10	30		ACEERN
CC(C)N[C@@]1(C#N)CC[C@@H](O)C1	402432935	346630380	/nfs/dbraw/zinc/63/03/80/346630380.db2.gz	IPBGYRSMFIJIAH-BDAKNGLRSA-N	0	0	168.240	0.792	10	30		ACEERN
N#C[C@@](N)(CO)c1ccccc1	402434791	346630387	/nfs/dbraw/zinc/63/03/87/346630387.db2.gz	JVSDCSNRVFHXBC-SECBINFHSA-N	0	0	162.192	0.356	10	30		ACEERN
CC(C)N[C@]1(C#N)CC[C@@H](O)C1	402432938	346630396	/nfs/dbraw/zinc/63/03/96/346630396.db2.gz	IPBGYRSMFIJIAH-RKDXNWHRSA-N	0	0	168.240	0.792	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1conc1C	402491501	346630417	/nfs/dbraw/zinc/63/04/17/346630417.db2.gz	BPEDTUCCAQEMAP-ZCFIWIBFSA-N	0	0	178.191	0.735	10	30		ACEERN
CN[C@]1(C#N)CCC[C@@H](O)C1	402472265	346630438	/nfs/dbraw/zinc/63/04/38/346630438.db2.gz	IYVBZCUCUIRULN-HTQZYQBOSA-N	0	0	154.213	0.403	10	30		ACEERN
CCN[C@]1(C#N)CCC[C@@H](O)C1	402426633	346630453	/nfs/dbraw/zinc/63/04/53/346630453.db2.gz	DPQUZPMFURAUKL-RKDXNWHRSA-N	0	0	168.240	0.793	10	30		ACEERN
CC(C)N[C@]1(C#N)CC[C@H](O)C1	402432936	346630459	/nfs/dbraw/zinc/63/04/59/346630459.db2.gz	IPBGYRSMFIJIAH-DTWKUNHWSA-N	0	0	168.240	0.792	10	30		ACEERN
CC(C)N[C@@]1(C#N)CC[C@H](O)C1	402432937	346630476	/nfs/dbraw/zinc/63/04/76/346630476.db2.gz	IPBGYRSMFIJIAH-IUCAKERBSA-N	0	0	168.240	0.792	10	30		ACEERN
N#C[C@]1(N)CCC[C@H]1CCO	402467797	346630481	/nfs/dbraw/zinc/63/04/81/346630481.db2.gz	FHRHUGUKWDMMHR-JGVFFNPUSA-N	0	0	154.213	0.390	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCC[C@@H](O)C1	402460521	346630487	/nfs/dbraw/zinc/63/04/87/346630487.db2.gz	XSBGFJKEFZQWGR-NXEZZACHSA-N	0	0	180.251	0.936	10	30		ACEERN
N#C[C@@]1(NC2CC2)CCC[C@H](O)C1	402460523	346630512	/nfs/dbraw/zinc/63/05/12/346630512.db2.gz	XSBGFJKEFZQWGR-VHSXEESVSA-N	0	0	180.251	0.936	10	30		ACEERN
Cc1nocc1/C(=N/C1CC1)NN	402506266	346630532	/nfs/dbraw/zinc/63/05/32/346630532.db2.gz	BHEUDXQTMCNEEM-UHFFFAOYSA-N	0	0	180.211	0.355	10	30		ACEERN
N#C[C@@]1(N)CCC[C@@H]1CCO	402467798	346630537	/nfs/dbraw/zinc/63/05/37/346630537.db2.gz	FHRHUGUKWDMMHR-SFYZADRCSA-N	0	0	154.213	0.390	10	30		ACEERN
CN[C@@](C)(C#N)C[C@H](C)O	402467083	346630543	/nfs/dbraw/zinc/63/05/43/346630543.db2.gz	DOOISOSUGORDMX-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
CC(C)C/N=C1/NC(=O)CS1	402668300	346630983	/nfs/dbraw/zinc/63/09/83/346630983.db2.gz	BFSOMIBNLVRDAC-UHFFFAOYSA-N	0	0	172.253	0.861	10	30		ACEERN
CC/N=C(/NN)c1conc1C	402648973	346630995	/nfs/dbraw/zinc/63/09/95/346630995.db2.gz	GEHFGZFNPDDVGY-UHFFFAOYSA-N	0	0	168.200	0.213	10	30		ACEERN
C#CCOc1nccnc1F	402654471	346631069	/nfs/dbraw/zinc/63/10/69/346631069.db2.gz	LGOQCDYFICQUIG-UHFFFAOYSA-N	0	0	152.128	0.628	10	30		ACEERN
C#CCNc1nccnc1F	402734383	346631499	/nfs/dbraw/zinc/63/14/99/346631499.db2.gz	PCQPVYBOJCFXMX-UHFFFAOYSA-N	0	0	151.144	0.661	10	30		ACEERN
CCN(C(=O)CC#N)[C@@H]1CCCOC1	402745742	346631534	/nfs/dbraw/zinc/63/15/34/346631534.db2.gz	VTVWCCWKSQPWLK-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
CCN(C(=O)CC#N)[C@H]1CCCOC1	402745744	346631704	/nfs/dbraw/zinc/63/17/04/346631704.db2.gz	VTVWCCWKSQPWLK-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CN[C@@]1(C#N)CCC[C@@H](CO)C1	403194948	346633913	/nfs/dbraw/zinc/63/39/13/346633913.db2.gz	LMYDYYSIBKXPSI-BDAKNGLRSA-N	0	0	168.240	0.651	10	30		ACEERN
CN[C@]1(C#N)CCC[C@H](CO)C1	403194950	346633934	/nfs/dbraw/zinc/63/39/34/346633934.db2.gz	LMYDYYSIBKXPSI-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
N#C[C@@]1(N)CCC[C@@H](O)C1	403218350	346633940	/nfs/dbraw/zinc/63/39/40/346633940.db2.gz	KANASUBJPBENRJ-RNFRBKRXSA-N	0	0	140.186	0.142	10	30		ACEERN
N#C[C@@]1(N)CCC[C@@H](CO)C1	403219746	346633944	/nfs/dbraw/zinc/63/39/44/346633944.db2.gz	KJIPRAHBHCHSSH-HTQZYQBOSA-N	0	0	154.213	0.390	10	30		ACEERN
N#C[C@@]1(N)CCC[C@H](O)C1	403218349	346633949	/nfs/dbraw/zinc/63/39/49/346633949.db2.gz	KANASUBJPBENRJ-NKWVEPMBSA-N	0	0	140.186	0.142	10	30		ACEERN
N#C[C@@]1(N)CCC[C@H](CO)C1	403219748	346633957	/nfs/dbraw/zinc/63/39/57/346633957.db2.gz	KJIPRAHBHCHSSH-JGVFFNPUSA-N	0	0	154.213	0.390	10	30		ACEERN
N#C[C@]1(N)CCC[C@H](O)C1	403218346	346633968	/nfs/dbraw/zinc/63/39/68/346633968.db2.gz	KANASUBJPBENRJ-BQBZGAKWSA-N	0	0	140.186	0.142	10	30		ACEERN
N#C[C@]1(N)CCC[C@@H](O)C1	403218351	346633972	/nfs/dbraw/zinc/63/39/72/346633972.db2.gz	KANASUBJPBENRJ-RQJHMYQMSA-N	0	0	140.186	0.142	10	30		ACEERN
CN[C@@]1(C#N)CCC[C@H](CO)C1	403194952	346633998	/nfs/dbraw/zinc/63/39/98/346633998.db2.gz	LMYDYYSIBKXPSI-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
N#C[C@]1(N)CCC[C@H](CO)C1	403219752	346634019	/nfs/dbraw/zinc/63/40/19/346634019.db2.gz	KJIPRAHBHCHSSH-YUMQZZPRSA-N	0	0	154.213	0.390	10	30		ACEERN
CN[C@]1(C#N)CCC[C@@H](CO)C1	403194955	346634023	/nfs/dbraw/zinc/63/40/23/346634023.db2.gz	LMYDYYSIBKXPSI-RKDXNWHRSA-N	0	0	168.240	0.651	10	30		ACEERN
N#C[C@]1(N)CCC[C@@H](CO)C1	403219750	346634042	/nfs/dbraw/zinc/63/40/42/346634042.db2.gz	KJIPRAHBHCHSSH-SFYZADRCSA-N	0	0	154.213	0.390	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@H]2C[C@H]2C1	403228355	346634261	/nfs/dbraw/zinc/63/42/61/346634261.db2.gz	NKOPPHKYCRAQRQ-JXUBOQSCSA-N	0	0	164.252	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC[C@@H]2C[C@@H]2C1	403228357	346634406	/nfs/dbraw/zinc/63/44/06/346634406.db2.gz	NKOPPHKYCRAQRQ-KYXWUPHJSA-N	0	0	164.252	0.888	10	30		ACEERN
C[NH+](C)[C@@H]1CCC[C@@](N)(C#N)C1	403321055	346635257	/nfs/dbraw/zinc/63/52/57/346635257.db2.gz	LBNQJXQNHLHXTC-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[NH+](C)[C@H]1CCC[C@](N)(C#N)C1	403321056	346635344	/nfs/dbraw/zinc/63/53/44/346635344.db2.gz	LBNQJXQNHLHXTC-DTWKUNHWSA-N	0	0	167.256	0.712	10	30		ACEERN
C[NH+](C)[C@H]1CCC[C@@](N)(C#N)C1	403321057	346635353	/nfs/dbraw/zinc/63/53/53/346635353.db2.gz	LBNQJXQNHLHXTC-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
C[NH+](C)[C@@H]1CCC[C@](N)(C#N)C1	403321058	346635359	/nfs/dbraw/zinc/63/53/59/346635359.db2.gz	LBNQJXQNHLHXTC-RKDXNWHRSA-N	0	0	167.256	0.712	10	30		ACEERN
CNC(N=N)N[C@@H]1CC[C@@H]2C[C@@H]2C1	403502156	346636326	/nfs/dbraw/zinc/63/63/26/346636326.db2.gz	YSFVGLDECOERKR-BWZBUEFSSA-N	0	0	182.271	0.214	10	30		ACEERN
N#Cc1ccc(CNN)cc1F	404093475	346639824	/nfs/dbraw/zinc/63/98/24/346639824.db2.gz	BDXFIMDHSPBNRH-UHFFFAOYSA-N	0	0	165.171	0.661	10	30		ACEERN
N#CCC1(CNC=O)CC1	404151961	346639964	/nfs/dbraw/zinc/63/99/64/346639964.db2.gz	MTKFJEOUMZUKCA-UHFFFAOYSA-N	0	0	138.170	0.426	10	30		ACEERN
N#Cc1ccc(CNC=O)cc1F	404090258	346640008	/nfs/dbraw/zinc/64/00/08/346640008.db2.gz	TXCHZFDLWUDPJD-UHFFFAOYSA-N	0	0	178.166	0.943	10	30		ACEERN
CNC(N=N)N1CCC=C(Cl)C1	404334142	346641047	/nfs/dbraw/zinc/64/10/47/346641047.db2.gz	GFVKWNZVCSRUOJ-UHFFFAOYSA-N	0	0	188.662	0.264	10	30		ACEERN
N#CCNCc1ccns1	404321380	346641292	/nfs/dbraw/zinc/64/12/92/346641292.db2.gz	QWINBLZIVPQPFN-UHFFFAOYSA-N	0	0	153.210	0.756	10	30		ACEERN
O=CC[C@H](O)c1ccns1	404429419	346642322	/nfs/dbraw/zinc/64/23/22/346642322.db2.gz	HHQBHTQXWPGKDW-YFKPBYRVSA-N	0	0	157.194	0.766	10	30		ACEERN
O=C(CS)NCc1ccns1	404432793	346642460	/nfs/dbraw/zinc/64/24/60/346642460.db2.gz	OMUDHSACEDJHLX-UHFFFAOYSA-N	0	0	188.277	0.689	10	30		ACEERN
CN[C@@H](C#N)c1ccns1	404449531	346642934	/nfs/dbraw/zinc/64/29/34/346642934.db2.gz	FNRRDKFOUPBSST-YFKPBYRVSA-N	0	0	153.210	0.927	10	30		ACEERN
CN[C@H](C#N)c1ccns1	404449523	346642982	/nfs/dbraw/zinc/64/29/82/346642982.db2.gz	FNRRDKFOUPBSST-RXMQYKEDSA-N	0	0	153.210	0.927	10	30		ACEERN
C#CCNCc1ccns1	404475577	346644755	/nfs/dbraw/zinc/64/47/55/346644755.db2.gz	QOZPZSKPWLCBLR-UHFFFAOYSA-N	0	0	152.222	0.866	10	30		ACEERN
Cc1cc(C(N)=NN)sn1	404473180	346644916	/nfs/dbraw/zinc/64/49/16/346644916.db2.gz	NKUMOBBULDXYFS-UHFFFAOYSA-N	0	0	156.214	0.031	10	30		ACEERN
NC(=NO)c1ccns1	404478821	346644936	/nfs/dbraw/zinc/64/49/36/346644936.db2.gz	UQOJGHFVAYIRBQ-UHFFFAOYSA-N	0	0	143.171	0.238	10	30		ACEERN
C=CCCn1cc(N)nn1	404490924	346645421	/nfs/dbraw/zinc/64/54/21/346645421.db2.gz	SISBEZWPWCIKEC-UHFFFAOYSA-N	0	0	138.174	0.436	10	30		ACEERN
C=CCCn1nnc(N)c1C	404491528	346645460	/nfs/dbraw/zinc/64/54/60/346645460.db2.gz	UISOTPSQMJDOBE-UHFFFAOYSA-N	0	0	152.201	0.745	10	30		ACEERN
CCn1cc(CNCCC#N)nn1	404486487	346645514	/nfs/dbraw/zinc/64/55/14/346645514.db2.gz	CENLNLPWBALUBZ-UHFFFAOYSA-N	0	0	179.227	0.301	10	30		ACEERN
CNC(N=N)N1CCCC(F)(F)C1	404789014	346650973	/nfs/dbraw/zinc/65/09/73/346650973.db2.gz	QNWXGSGIQPXYHW-UHFFFAOYSA-N	0	0	192.213	0.167	10	30		ACEERN
C[C@](O)(CC=O)c1cnsc1	404891111	346654433	/nfs/dbraw/zinc/65/44/33/346654433.db2.gz	WSPMUFPCJFAQTP-ZETCQYMHSA-N	0	0	171.221	0.940	10	30		ACEERN
C[C@@](O)(CC=O)c1cnsc1	404891110	346654474	/nfs/dbraw/zinc/65/44/74/346654474.db2.gz	WSPMUFPCJFAQTP-SSDOTTSWSA-N	0	0	171.221	0.940	10	30		ACEERN
O=C[C@H](O)c1cnsc1	404901823	346654992	/nfs/dbraw/zinc/65/49/92/346654992.db2.gz	BBTSIMYDTYJVHC-YFKPBYRVSA-N	0	0	143.167	0.375	10	30		ACEERN
C[C@](O)(C=O)c1cnsc1	405029284	346656130	/nfs/dbraw/zinc/65/61/30/346656130.db2.gz	UGOSGDANOSFZCS-LURJTMIESA-N	0	0	157.194	0.550	10	30		ACEERN
C[C@@](O)(C=O)c1cnsc1	405029299	346656190	/nfs/dbraw/zinc/65/61/90/346656190.db2.gz	UGOSGDANOSFZCS-ZCFIWIBFSA-N	0	0	157.194	0.550	10	30		ACEERN
C#CC[C@@H](NN)C1CSC1	405065658	346656463	/nfs/dbraw/zinc/65/64/63/346656463.db2.gz	AORHETDOYSFRQX-SSDOTTSWSA-N	0	0	156.254	0.205	10	30		ACEERN
C=C[C@H](NN)C1CSC1	405075075	346656581	/nfs/dbraw/zinc/65/65/81/346656581.db2.gz	IDOOZBCSWFNFET-LURJTMIESA-N	0	0	144.243	0.367	10	30		ACEERN
C=C[C@@H](NN)C1CSC1	405075078	346656623	/nfs/dbraw/zinc/65/66/23/346656623.db2.gz	IDOOZBCSWFNFET-ZCFIWIBFSA-N	0	0	144.243	0.367	10	30		ACEERN
C#CC[C@H](NN)C1CSC1	405065660	346656685	/nfs/dbraw/zinc/65/66/85/346656685.db2.gz	AORHETDOYSFRQX-ZETCQYMHSA-N	0	0	156.254	0.205	10	30		ACEERN
CC(C)(C#N)CN1CCC(=O)C1	405104749	346657630	/nfs/dbraw/zinc/65/76/30/346657630.db2.gz	GFQCJRFXDNUJAS-UHFFFAOYSA-N	0	0	166.224	0.811	10	30		ACEERN
N#C[C@@H](N)CN1CCC(F)(F)CC1	405100740	346657653	/nfs/dbraw/zinc/65/76/53/346657653.db2.gz	UIOWGMJEBMWFAQ-SSDOTTSWSA-N	0	0	189.209	0.568	10	30		ACEERN
N#Cc1cccc2c1CN(CCO)C2	405115828	346658312	/nfs/dbraw/zinc/65/83/12/346658312.db2.gz	GNMFRIOEGQLATE-UHFFFAOYSA-N	0	0	188.230	0.866	10	30		ACEERN
CC(C)(C#N)CN1CC(=O)NC1=O	405150826	346658635	/nfs/dbraw/zinc/65/86/35/346658635.db2.gz	DWOVYSVZBORMSY-UHFFFAOYSA-N	0	0	181.195	0.088	10	30		ACEERN
C#CC(=O)C1CSC1	405189295	346659277	/nfs/dbraw/zinc/65/92/77/346659277.db2.gz	OPUQNSQINAUYRL-UHFFFAOYSA-N	0	0	126.180	0.552	10	30		ACEERN
C#CCC(=O)C1CSC1	405193013	346659380	/nfs/dbraw/zinc/65/93/80/346659380.db2.gz	VFABZILSXMTVLE-UHFFFAOYSA-N	0	0	140.207	0.942	10	30		ACEERN
C[C@@H]1OC[C@]2(O[C@@H]2C#N)[C@H]1C	405568050	346668317	/nfs/dbraw/zinc/66/83/17/346668317.db2.gz	DBVILBJWKPECBC-HSNKUXOKSA-N	0	0	153.181	0.702	10	30		ACEERN
C[C@@H]1OC[C@@H](NCC#N)[C@H]1C	405589769	346669078	/nfs/dbraw/zinc/66/90/78/346669078.db2.gz	HWFWTFGKSUNIIE-BIIVOSGPSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1OC[C@](N)(C#N)[C@@H]1C	405635182	346670189	/nfs/dbraw/zinc/67/01/89/346670189.db2.gz	XIIDRFUTGSLZTB-DSYKOEDSSA-N	0	0	140.186	0.262	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@@H](C)[C@@H]1C	405565675	346668322	/nfs/dbraw/zinc/66/83/22/346668322.db2.gz	FCJXQJJJVNGVBU-LPEHRKFASA-N	0	0	178.235	0.526	10	30		ACEERN
C[C@@H]1OC[C@]2(O[C@@H]2C#N)[C@@H]1C	405567967	346668378	/nfs/dbraw/zinc/66/83/78/346668378.db2.gz	DBVILBJWKPECBC-CWKFCGSDSA-N	0	0	153.181	0.702	10	30		ACEERN
C[C@@H]1OC[C@@H](NC(=O)CS)[C@@H]1C	405584412	346668578	/nfs/dbraw/zinc/66/85/78/346668578.db2.gz	GVWZQNMBQYVYKO-DSYKOEDSSA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@@H]1OC[C@@H](NC(=O)CS)[C@H]1C	405584413	346668490	/nfs/dbraw/zinc/66/84/90/346668490.db2.gz	GVWZQNMBQYVYKO-LYFYHCNISA-N	0	0	189.280	0.456	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@@H](C)[C@H]1C	405565674	346668626	/nfs/dbraw/zinc/66/86/26/346668626.db2.gz	FCJXQJJJVNGVBU-KXUCPTDWSA-N	0	0	178.235	0.526	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@H](C)[C@H]1C	405565677	346668564	/nfs/dbraw/zinc/66/85/64/346668564.db2.gz	FCJXQJJJVNGVBU-OPRDCNLKSA-N	0	0	178.235	0.526	10	30		ACEERN
C[C@@H]1OC[C@]2(O[C@H]2C#N)[C@H]1C	405568053	346668569	/nfs/dbraw/zinc/66/85/69/346668569.db2.gz	DBVILBJWKPECBC-XAMCCFCMSA-N	0	0	153.181	0.702	10	30		ACEERN
C[C@@H]1OC[C@H](NC(=O)CS)[C@@H]1C	405584414	346668572	/nfs/dbraw/zinc/66/85/72/346668572.db2.gz	GVWZQNMBQYVYKO-VQVTYTSYSA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@@H]1OC[C@H](NC(=O)CS)[C@H]1C	405584411	346668574	/nfs/dbraw/zinc/66/85/74/346668574.db2.gz	GVWZQNMBQYVYKO-ACZMJKKPSA-N	0	0	189.280	0.456	10	30		ACEERN
C#CCN[C@]1(C#N)CO[C@H](C)[C@@H]1C	405565669	346668669	/nfs/dbraw/zinc/66/86/69/346668669.db2.gz	FCJXQJJJVNGVBU-IVZWLZJFSA-N	0	0	178.235	0.526	10	30		ACEERN
C[C@@H]1OC[C@]2(O[C@H]2C#N)[C@@H]1C	405568052	346668718	/nfs/dbraw/zinc/66/87/18/346668718.db2.gz	DBVILBJWKPECBC-KVPKETBZSA-N	0	0	153.181	0.702	10	30		ACEERN
CCN[C@]1(C#N)CO[C@H](C)[C@@H]1C	405604184	346668985	/nfs/dbraw/zinc/66/89/85/346668985.db2.gz	OATLQAMYDIPXOL-DJLDLDEBSA-N	0	0	168.240	0.913	10	30		ACEERN
CCN[C@]1(C#N)CO[C@@H](C)[C@H]1C	405604192	346669009	/nfs/dbraw/zinc/66/90/09/346669009.db2.gz	OATLQAMYDIPXOL-HRDYMLBCSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1OC[C@H](NCC#N)[C@H]1C	405589771	346669039	/nfs/dbraw/zinc/66/90/39/346669039.db2.gz	HWFWTFGKSUNIIE-FXQIFTODSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1OC[C@H](NCC#N)[C@@H]1C	405589770	346669047	/nfs/dbraw/zinc/66/90/47/346669047.db2.gz	HWFWTFGKSUNIIE-CSMHCCOUSA-N	0	0	154.213	0.523	10	30		ACEERN
CCN[C@]1(C#N)CO[C@H](C)[C@H]1C	405604197	346669122	/nfs/dbraw/zinc/66/91/22/346669122.db2.gz	OATLQAMYDIPXOL-IWSPIJDZSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1OC[C@@H](NCC#N)[C@@H]1C	405589772	346669173	/nfs/dbraw/zinc/66/91/73/346669173.db2.gz	HWFWTFGKSUNIIE-GJMOJQLCSA-N	0	0	154.213	0.523	10	30		ACEERN
CCN[C@]1(C#N)CO[C@@H](C)[C@@H]1C	405604200	346669227	/nfs/dbraw/zinc/66/92/27/346669227.db2.gz	OATLQAMYDIPXOL-XHNCKOQMSA-N	0	0	168.240	0.913	10	30		ACEERN
C[C@@H]1OC[C@]2(CO2)[C@H]1C	405606211	346669560	/nfs/dbraw/zinc/66/95/60/346669560.db2.gz	MAZFDNRLEYGADB-ACZMJKKPSA-N	0	0	128.171	0.810	10	30		ACEERN
CN[C@]1(C#N)CO[C@@H](C)[C@H]1C	405628530	346669578	/nfs/dbraw/zinc/66/95/78/346669578.db2.gz	VLTFUKSAGBEYEC-GJMOJQLCSA-N	0	0	154.213	0.523	10	30		ACEERN
CN[C@]1(C#N)CO[C@H](C)[C@@H]1C	405628532	346669597	/nfs/dbraw/zinc/66/95/97/346669597.db2.gz	VLTFUKSAGBEYEC-XLPZGREQSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1OC[C@@]2(CO2)[C@@H]1C	405606213	346669661	/nfs/dbraw/zinc/66/96/61/346669661.db2.gz	MAZFDNRLEYGADB-DSYKOEDSSA-N	0	0	128.171	0.810	10	30		ACEERN
C[C@@H]1OC[C@@]2(CO2)[C@H]1C	405606217	346669679	/nfs/dbraw/zinc/66/96/79/346669679.db2.gz	MAZFDNRLEYGADB-LYFYHCNISA-N	0	0	128.171	0.810	10	30		ACEERN
C#CC(=O)CNC(=O)OC(C)(C)C	405625063	346669684	/nfs/dbraw/zinc/66/96/84/346669684.db2.gz	VPYDBMGQRWFOEW-UHFFFAOYSA-N	0	0	183.207	0.713	10	30		ACEERN
CN[C@]1(C#N)CO[C@H](C)[C@H]1C	405628525	346669695	/nfs/dbraw/zinc/66/96/95/346669695.db2.gz	VLTFUKSAGBEYEC-BWZBUEFSSA-N	0	0	154.213	0.523	10	30		ACEERN
CN[C@]1(C#N)CO[C@@H](C)[C@@H]1C	405628523	346669710	/nfs/dbraw/zinc/66/97/10/346669710.db2.gz	VLTFUKSAGBEYEC-BIIVOSGPSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1OC[C@]2(CO2)[C@@H]1C	405606220	346669717	/nfs/dbraw/zinc/66/97/17/346669717.db2.gz	MAZFDNRLEYGADB-VQVTYTSYSA-N	0	0	128.171	0.810	10	30		ACEERN
C[C@@H]1OC[C@@H](NC(=O)CC#N)[C@@H]1C	405635396	346669948	/nfs/dbraw/zinc/66/99/48/346669948.db2.gz	NRQRBPBYJPGJMP-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@@H](C)[C@H]2C	405653368	346669963	/nfs/dbraw/zinc/66/99/63/346669963.db2.gz	ZPCMVDPSHBDSRZ-XKBZYTNZSA-N	0	0	186.207	0.352	10	30		ACEERN
C[C@@H]1OC[C@H](NC(=O)CC#N)[C@@H]1C	405635393	346670003	/nfs/dbraw/zinc/67/00/03/346670003.db2.gz	NRQRBPBYJPGJMP-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@@H](C)[C@@H]2C	405653366	346670099	/nfs/dbraw/zinc/67/00/99/346670099.db2.gz	ZPCMVDPSHBDSRZ-AZRUVXNYSA-N	0	0	186.207	0.352	10	30		ACEERN
C[C@@H]1OC[C@H](NC(=O)CC#N)[C@H]1C	405635394	346670108	/nfs/dbraw/zinc/67/01/08/346670108.db2.gz	NRQRBPBYJPGJMP-FXQIFTODSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H]1OC[C@](N)(C#N)[C@H]1C	405635184	346670111	/nfs/dbraw/zinc/67/01/11/346670111.db2.gz	XIIDRFUTGSLZTB-LYFYHCNISA-N	0	0	140.186	0.262	10	30		ACEERN
C[C@@H]1OC[C@@H](NC(=O)CC#N)[C@H]1C	405635390	346670121	/nfs/dbraw/zinc/67/01/21/346670121.db2.gz	NRQRBPBYJPGJMP-BIIVOSGPSA-N	0	0	182.223	0.440	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@H](C)[C@@H]2C	405653369	346670139	/nfs/dbraw/zinc/67/01/39/346670139.db2.gz	ZPCMVDPSHBDSRZ-XQXXSGGOSA-N	0	0	186.207	0.352	10	30		ACEERN
COC(=O)[C@@H]1O[C@]12CO[C@H](C)[C@H]2C	405653367	346670141	/nfs/dbraw/zinc/67/01/41/346670141.db2.gz	ZPCMVDPSHBDSRZ-JAKMQLQISA-N	0	0	186.207	0.352	10	30		ACEERN
C[C@@H]1OC[C@@](N)(C#N)[C@H]1C	405635181	346670167	/nfs/dbraw/zinc/67/01/67/346670167.db2.gz	XIIDRFUTGSLZTB-ACZMJKKPSA-N	0	0	140.186	0.262	10	30		ACEERN
C[C@@H]1OC[C@@](N)(C#N)[C@@H]1C	405635185	346670207	/nfs/dbraw/zinc/67/02/07/346670207.db2.gz	XIIDRFUTGSLZTB-VQVTYTSYSA-N	0	0	140.186	0.262	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CO[C@H](C)[C@@H]1C	405682003	346670476	/nfs/dbraw/zinc/67/04/76/346670476.db2.gz	UWGMOWVUBNPYSZ-BZNPZCIMSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@@H]1OC[C@@H](N[C@H](C)C#N)[C@@H]1C	405682006	346670530	/nfs/dbraw/zinc/67/05/30/346670530.db2.gz	UWGMOWVUBNPYSZ-LURQLKTLSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@H]1[C@H](N[C@H](C)C#N)CO[C@@H]1C	405682004	346670565	/nfs/dbraw/zinc/67/05/65/346670565.db2.gz	UWGMOWVUBNPYSZ-FNCVBFRFSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@@H]1OC[C@@H](N[C@H](C)C#N)[C@H]1C	405682008	346671117	/nfs/dbraw/zinc/67/11/17/346671117.db2.gz	UWGMOWVUBNPYSZ-RYPBNFRJSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@@H]1OC[C@@H](C=O)[C@H]1C	405707167	346671152	/nfs/dbraw/zinc/67/11/52/346671152.db2.gz	NYFHIPVJXMPFQV-LYFYHCNISA-N	0	0	128.171	0.856	10	30		ACEERN
C[C@@H]1OC[C@](O)(CC=O)[C@@H]1C	405730629	346671914	/nfs/dbraw/zinc/67/19/14/346671914.db2.gz	SYCXLCJQALXLTQ-GJMOJQLCSA-N	0	0	158.197	0.361	10	30		ACEERN
C[C@@H]1OC[C@@](O)(CC=O)[C@H]1C	405730627	346671953	/nfs/dbraw/zinc/67/19/53/346671953.db2.gz	SYCXLCJQALXLTQ-FXQIFTODSA-N	0	0	158.197	0.361	10	30		ACEERN
C[C@@H]1OC[C@](O)(CC=O)[C@H]1C	405730625	346671994	/nfs/dbraw/zinc/67/19/94/346671994.db2.gz	SYCXLCJQALXLTQ-BIIVOSGPSA-N	0	0	158.197	0.361	10	30		ACEERN
C[C@@H]1OC[C@@](O)(CC=O)[C@@H]1C	405730626	346672022	/nfs/dbraw/zinc/67/20/22/346672022.db2.gz	SYCXLCJQALXLTQ-CSMHCCOUSA-N	0	0	158.197	0.361	10	30		ACEERN
C[C@@H]1OCC(=NNC(N)=S)[C@H]1C	405770625	346673193	/nfs/dbraw/zinc/67/31/93/346673193.db2.gz	QUYSLMAQSMPQLI-WHFBIAKZSA-N	0	0	187.268	0.230	10	30		ACEERN
C[C@@H]1OCC(=NNC(N)=S)[C@@H]1C	405770622	346673194	/nfs/dbraw/zinc/67/31/94/346673194.db2.gz	QUYSLMAQSMPQLI-UHNVWZDZSA-N	0	0	187.268	0.230	10	30		ACEERN
CO[C@]1(C=O)CO[C@H](C)[C@@H]1C	405766685	346673283	/nfs/dbraw/zinc/67/32/83/346673283.db2.gz	PURSQVMJITWICH-XLPZGREQSA-N	0	0	158.197	0.625	10	30		ACEERN
CO[C@]1(C=O)CO[C@H](C)[C@H]1C	405766680	346673286	/nfs/dbraw/zinc/67/32/86/346673286.db2.gz	PURSQVMJITWICH-BWZBUEFSSA-N	0	0	158.197	0.625	10	30		ACEERN
CO[C@]1(C=O)CO[C@@H](C)[C@H]1C	405766682	346673310	/nfs/dbraw/zinc/67/33/10/346673310.db2.gz	PURSQVMJITWICH-GJMOJQLCSA-N	0	0	158.197	0.625	10	30		ACEERN
CO[C@]1(C=O)CO[C@@H](C)[C@@H]1C	405766678	346673437	/nfs/dbraw/zinc/67/34/37/346673437.db2.gz	PURSQVMJITWICH-BIIVOSGPSA-N	0	0	158.197	0.625	10	30		ACEERN
C[C@H]1C(=NNC(N)=S)CO[C@@H]1C	405770620	346673537	/nfs/dbraw/zinc/67/35/37/346673537.db2.gz	QUYSLMAQSMPQLI-RFZPGFLSSA-N	0	0	187.268	0.230	10	30		ACEERN
C#CC[C@H]1C(=O)CO[C@H]1C	405776683	346673942	/nfs/dbraw/zinc/67/39/42/346673942.db2.gz	DBQVWIWFNPGSSP-NKWVEPMBSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC[C@@H]1C(=O)CO[C@H]1C	405776682	346673951	/nfs/dbraw/zinc/67/39/51/346673951.db2.gz	DBQVWIWFNPGSSP-BQBZGAKWSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC[C@@H]1C(=O)CO[C@@H]1C	405776685	346674094	/nfs/dbraw/zinc/67/40/94/346674094.db2.gz	DBQVWIWFNPGSSP-RQJHMYQMSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC[C@H]1C(=O)CO[C@@H]1C	405776684	346674222	/nfs/dbraw/zinc/67/42/22/346674222.db2.gz	DBQVWIWFNPGSSP-RNFRBKRXSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CCO[C@@H]1CC[C@H](OC)OC1	584626602	346733314	/nfs/dbraw/zinc/73/33/14/346733314.db2.gz	OXFJZSUJIXYYSQ-RKDXNWHRSA-N	0	0	170.208	0.788	10	30		ACEERN
CCC#CC(=O)OCCOC	584627264	346733340	/nfs/dbraw/zinc/73/33/40/346733340.db2.gz	QBIITXXPXVFPTL-UHFFFAOYSA-N	0	0	156.181	0.589	10	30		ACEERN
CNC(N=N)NC(C)(C)C(C)(F)F	407030590	346677838	/nfs/dbraw/zinc/67/78/38/346677838.db2.gz	VQEDFFODZWEDLS-UHFFFAOYSA-N	0	0	194.229	0.459	10	30		ACEERN
N#Cc1cc(NN)c([N+](=O)[O-])s1	407230226	346678459	/nfs/dbraw/zinc/67/84/59/346678459.db2.gz	RTNCVCWONYGJTM-UHFFFAOYSA-N	0	0	184.180	0.814	10	30		ACEERN
CN(CCC#N)c1ccc(=O)[nH]n1	409427250	346685858	/nfs/dbraw/zinc/68/58/58/346685858.db2.gz	IHNPCDCZZCSUTC-UHFFFAOYSA-N	0	0	178.195	0.532	10	30		ACEERN
N#CCC(=O)N1C[C@H]2COC[C@@H]2C1	409428393	346687254	/nfs/dbraw/zinc/68/72/54/346687254.db2.gz	MIGDGYONNVWNHE-YUMQZZPRSA-N	0	0	180.207	0.005	10	30		ACEERN
N#CCC(=O)N1C[C@@H]2COC[C@H]2C1	409428390	346687450	/nfs/dbraw/zinc/68/74/50/346687450.db2.gz	MIGDGYONNVWNHE-HTQZYQBOSA-N	0	0	180.207	0.005	10	30		ACEERN
O=CC1(COc2ncc(F)cn2)CC1	409428867	346687636	/nfs/dbraw/zinc/68/76/36/346687636.db2.gz	BCRPZIFBXKURKP-UHFFFAOYSA-N	0	0	196.181	0.974	10	30		ACEERN
O=CC1(COc2ncccn2)CC1	409428933	346687751	/nfs/dbraw/zinc/68/77/51/346687751.db2.gz	BRDQAYMZDBBCLK-UHFFFAOYSA-N	0	0	178.191	0.835	10	30		ACEERN
N#CCC(=O)N1CCC2(CC1)COC2	409428775	346687884	/nfs/dbraw/zinc/68/78/84/346687884.db2.gz	NCJWQNAHGCFXBN-UHFFFAOYSA-N	0	0	194.234	0.539	10	30		ACEERN
C#C[C@H]1OC(=O)NCC1(C)C	409428671	346688152	/nfs/dbraw/zinc/68/81/52/346688152.db2.gz	ANCRCTMSYXQYKD-ZCFIWIBFSA-N	0	0	153.181	0.754	10	30		ACEERN
C#C[C@@H]1OC(=O)NCC1(C)C	409428662	346688156	/nfs/dbraw/zinc/68/81/56/346688156.db2.gz	ANCRCTMSYXQYKD-LURJTMIESA-N	0	0	153.181	0.754	10	30		ACEERN
O=C[C@@]12COC[C@@H]1C2	409428970	346688474	/nfs/dbraw/zinc/68/84/74/346688474.db2.gz	BTMRTZQGZHCQLQ-WDSKDSINSA-N	0	0	112.128	0.222	10	30		ACEERN
O=C[C@]12COC[C@H]1C2	409428966	346688618	/nfs/dbraw/zinc/68/86/18/346688618.db2.gz	BTMRTZQGZHCQLQ-PHDIDXHHSA-N	0	0	112.128	0.222	10	30		ACEERN
C#CC1CC(=O)N(C)C(=O)C1	409429283	346688802	/nfs/dbraw/zinc/68/88/02/346688802.db2.gz	CBCOWFBCPUIWGE-UHFFFAOYSA-N	0	0	151.165	0.015	10	30		ACEERN
CCOC[C@H]1CCCN1C(=O)CC#N	409429660	346689330	/nfs/dbraw/zinc/68/93/30/346689330.db2.gz	PBDFGJRUZXDULL-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](O)[C@@H]1CCCN1C(=O)CC#N	409429898	346689443	/nfs/dbraw/zinc/68/94/43/346689443.db2.gz	PRCMXXITVXCPTL-YUMQZZPRSA-N	0	0	182.223	0.272	10	30		ACEERN
CCOC[C@@H]1CCCN1C(=O)CC#N	409429661	346689510	/nfs/dbraw/zinc/68/95/10/346689510.db2.gz	PBDFGJRUZXDULL-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@@H](O)[C@@H]1CCCN1C(=O)CC#N	409429897	346689522	/nfs/dbraw/zinc/68/95/22/346689522.db2.gz	PRCMXXITVXCPTL-SFYZADRCSA-N	0	0	182.223	0.272	10	30		ACEERN
C#C[C@@H]1CN(CC)C(=O)O1	409430203	346690201	/nfs/dbraw/zinc/69/02/01/346690201.db2.gz	FYVWJWVUIPUSDW-ZCFIWIBFSA-N	0	0	139.154	0.460	10	30		ACEERN
C#C[C@H]1CN(CC)C(=O)O1	409430202	346690202	/nfs/dbraw/zinc/69/02/02/346690202.db2.gz	FYVWJWVUIPUSDW-LURJTMIESA-N	0	0	139.154	0.460	10	30		ACEERN
C#C[C@@H]1CN(C(C)C)C(=O)O1	409431484	346691730	/nfs/dbraw/zinc/69/17/30/346691730.db2.gz	KDVKQXKBVJEAOP-SSDOTTSWSA-N	0	0	153.181	0.849	10	30		ACEERN
O=CC1(COc2ccncn2)CC1	409431528	346692301	/nfs/dbraw/zinc/69/23/01/346692301.db2.gz	KIVOZRXCKCCRND-UHFFFAOYSA-N	0	0	178.191	0.835	10	30		ACEERN
C#C[C@H]1CN(C(C)C)C(=O)O1	409431487	346692732	/nfs/dbraw/zinc/69/27/32/346692732.db2.gz	KDVKQXKBVJEAOP-ZETCQYMHSA-N	0	0	153.181	0.849	10	30		ACEERN
CC1(C)CNC(=O)O[C@@H]1C=O	409431969	346692994	/nfs/dbraw/zinc/69/29/94/346692994.db2.gz	MWQUINUEIFOOSM-RXMQYKEDSA-N	0	0	157.169	0.320	10	30		ACEERN
CC1(C)CNC(=O)O[C@H]1C=O	409431970	346693416	/nfs/dbraw/zinc/69/34/16/346693416.db2.gz	MWQUINUEIFOOSM-YFKPBYRVSA-N	0	0	157.169	0.320	10	30		ACEERN
C#CC1(C(=O)OC)CCC1	409431971	346693586	/nfs/dbraw/zinc/69/35/86/346693586.db2.gz	MXHNQMCBRZVLET-UHFFFAOYSA-N	0	0	138.166	0.963	10	30		ACEERN
CCN(C(=O)CC#N)C1CCOCC1	409432623	346693865	/nfs/dbraw/zinc/69/38/65/346693865.db2.gz	LKUPSHQSQYXRIW-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
O=CC1(COc2cccnn2)CC1	409432483	346694227	/nfs/dbraw/zinc/69/42/27/346694227.db2.gz	ODWMOVDPQWRZAA-UHFFFAOYSA-N	0	0	178.191	0.835	10	30		ACEERN
C#CC1(C=O)CC1	409433801	346696411	/nfs/dbraw/zinc/69/64/11/346696411.db2.gz	TYCYKUJYTUKDME-UHFFFAOYSA-N	0	0	94.113	0.599	10	30		ACEERN
O=CC1(COc2cnccn2)CC1	409433796	346696725	/nfs/dbraw/zinc/69/67/25/346696725.db2.gz	TWZAMNKVSVCSFH-UHFFFAOYSA-N	0	0	178.191	0.835	10	30		ACEERN
CC1(C)CN(C(=O)CC#N)C[C@H]1CO	409434718	346697374	/nfs/dbraw/zinc/69/73/74/346697374.db2.gz	QIQOGIKIZXHSJM-QMMMGPOBSA-N	0	0	196.250	0.377	10	30		ACEERN
CN1CC(C)(C)[C@@H](C=O)OC1=O	409434536	346697414	/nfs/dbraw/zinc/69/74/14/346697414.db2.gz	XTUREGCRDJYTLK-ZCFIWIBFSA-N	0	0	171.196	0.662	10	30		ACEERN
C#C[C@]12COC[C@H]1C2	409434444	346697572	/nfs/dbraw/zinc/69/75/72/346697572.db2.gz	XEMQPPJQXWWENG-RQJHMYQMSA-N	0	0	108.140	0.656	10	30		ACEERN
CC1(C)CN(C(=O)CC#N)C[C@@H]1CO	409434716	346697655	/nfs/dbraw/zinc/69/76/55/346697655.db2.gz	QIQOGIKIZXHSJM-MRVPVSSYSA-N	0	0	196.250	0.377	10	30		ACEERN
CN1CC(C)(C)[C@H](C=O)OC1=O	409434532	346697658	/nfs/dbraw/zinc/69/76/58/346697658.db2.gz	XTUREGCRDJYTLK-LURJTMIESA-N	0	0	171.196	0.662	10	30		ACEERN
CC[C@H]1CN(C(=O)CC#N)CC[C@@H]1O	409435212	346697940	/nfs/dbraw/zinc/69/79/40/346697940.db2.gz	SYKBBEJVIYUXKP-IUCAKERBSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@H]1CN(C(=O)CC#N)CC[C@H]1O	409435211	346698000	/nfs/dbraw/zinc/69/80/00/346698000.db2.gz	SYKBBEJVIYUXKP-DTWKUNHWSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@@H]1CN(C(=O)CC#N)CC[C@H]1O	409435213	346698490	/nfs/dbraw/zinc/69/84/90/346698490.db2.gz	SYKBBEJVIYUXKP-RKDXNWHRSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@@H]1CN(C(=O)CC#N)CC[C@@H]1O	409435210	346698576	/nfs/dbraw/zinc/69/85/76/346698576.db2.gz	SYKBBEJVIYUXKP-BDAKNGLRSA-N	0	0	196.250	0.519	10	30		ACEERN
CCOCc1cc(C#N)ncn1	409436543	346700024	/nfs/dbraw/zinc/70/00/24/346700024.db2.gz	GQQSYKXCRHVDPO-UHFFFAOYSA-N	0	0	163.180	0.885	10	30		ACEERN
N#Cc1cc(-c2cnccn2)ncn1	409436580	346700121	/nfs/dbraw/zinc/70/01/21/346700121.db2.gz	KTQOALHZBRTWIV-UHFFFAOYSA-N	0	0	183.174	0.805	10	30		ACEERN
C#CCn1nccc1N	409436782	346700539	/nfs/dbraw/zinc/70/05/39/346700539.db2.gz	ANZBCIREZHTNIK-UHFFFAOYSA-N	0	0	121.143	0.099	10	30		ACEERN
N#CCN1CCn2nccc2C1	409436920	346700570	/nfs/dbraw/zinc/70/05/70/346700570.db2.gz	AGPBKVLRMZTNCW-UHFFFAOYSA-N	0	0	162.196	0.222	10	30		ACEERN
C#CCn1nc2c(c1C#N)COCC2	409436751	346700611	/nfs/dbraw/zinc/70/06/11/346700611.db2.gz	AATQYUCREPGTKC-UHFFFAOYSA-N	0	0	187.202	0.461	10	30		ACEERN
Cn1cc(C#N)c(-c2cnccn2)n1	409437100	346700644	/nfs/dbraw/zinc/70/06/44/346700644.db2.gz	DNVXJSBPBMVRMO-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
O=CCc1c[nH]nc1-c1cnccn1	409437189	346700663	/nfs/dbraw/zinc/70/06/63/346700663.db2.gz	FEOPVYPFXVLENH-UHFFFAOYSA-N	0	0	188.190	0.608	10	30		ACEERN
C#CCn1cc(-c2cnccn2)cn1	409436973	346700674	/nfs/dbraw/zinc/70/06/74/346700674.db2.gz	CVXTUQDDEVHHMZ-UHFFFAOYSA-N	0	0	184.202	0.973	10	30		ACEERN
Cc1cc2n(n1)CCN(CC#N)C2	409437044	346700679	/nfs/dbraw/zinc/70/06/79/346700679.db2.gz	BXHDMOPHBAKGKX-UHFFFAOYSA-N	0	0	176.223	0.531	10	30		ACEERN
C#CCn1nc(C2CC2)cc1N	409437257	346700709	/nfs/dbraw/zinc/70/07/09/346700709.db2.gz	FIESDIVNAWGINH-UHFFFAOYSA-N	0	0	161.208	0.976	10	30		ACEERN
C#CCn1ccn2nccc12	409436798	346700742	/nfs/dbraw/zinc/70/07/42/346700742.db2.gz	ARZWGKMXWZOVDX-UHFFFAOYSA-N	0	0	145.165	0.769	10	30		ACEERN
C#CCn1ccn2nc(C)c(CO)c12	409437212	346700792	/nfs/dbraw/zinc/70/07/92/346700792.db2.gz	DPOOVGCFLXJEBI-UHFFFAOYSA-N	0	0	189.218	0.570	10	30		ACEERN
C#CCn1ccn2nc(C)c(C#N)c12	409437729	346701233	/nfs/dbraw/zinc/70/12/33/346701233.db2.gz	IPOKDCXVKCZSNC-UHFFFAOYSA-N	0	0	184.202	0.949	10	30		ACEERN
N#CCn1cc(-c2cnccn2)cn1	409437714	346701308	/nfs/dbraw/zinc/70/13/08/346701308.db2.gz	IGJHJPDZVBOJKV-UHFFFAOYSA-N	0	0	185.190	0.864	10	30		ACEERN
C#CCn1nc2c(c1CO)COCC2	409437321	346701330	/nfs/dbraw/zinc/70/13/30/346701330.db2.gz	FZRQABSRMWNUHB-UHFFFAOYSA-N	0	0	192.218	0.081	10	30		ACEERN
C#CCn1nc2c(c1C#N)CCC2	409437524	346701353	/nfs/dbraw/zinc/70/13/53/346701353.db2.gz	HSYLWLWRXISJMN-UHFFFAOYSA-N	0	0	171.203	0.877	10	30		ACEERN
C[C@](C#N)(C1CC1)N1CC(O)C1	409438090	346701855	/nfs/dbraw/zinc/70/18/55/346701855.db2.gz	BZRLAJJOKFIDAT-VIFPVBQESA-N	0	0	166.224	0.355	10	30		ACEERN
N#CC1(N2CC(O)C2)CCCC1	409437795	346701906	/nfs/dbraw/zinc/70/19/06/346701906.db2.gz	BHXALGIOKFMSKE-UHFFFAOYSA-N	0	0	166.224	0.499	10	30		ACEERN
C#CCn1ccn2nc(CO)cc12	409437912	346701918	/nfs/dbraw/zinc/70/19/18/346701918.db2.gz	JFOPYASWBXLWPE-UHFFFAOYSA-N	0	0	175.191	0.261	10	30		ACEERN
C[C@@](C#N)(C1CC1)N1CC(O)C1	409438086	346701919	/nfs/dbraw/zinc/70/19/19/346701919.db2.gz	BZRLAJJOKFIDAT-SECBINFHSA-N	0	0	166.224	0.355	10	30		ACEERN
C#CCn1ccc(-c2cnccn2)n1	409438021	346701925	/nfs/dbraw/zinc/70/19/25/346701925.db2.gz	BRDPTVDIXNJTAI-UHFFFAOYSA-N	0	0	184.202	0.973	10	30		ACEERN
C#CCN1CCn2nc(C)cc2C1	409438073	346701927	/nfs/dbraw/zinc/70/19/27/346701927.db2.gz	KEWXHBWHBOZMPB-UHFFFAOYSA-N	0	0	175.235	0.640	10	30		ACEERN
C#CCn1nc2c(c1CO)CCC2	409438232	346701942	/nfs/dbraw/zinc/70/19/42/346701942.db2.gz	KZQZTLLUIKLGME-UHFFFAOYSA-N	0	0	176.219	0.497	10	30		ACEERN
C#CCn1ccn2nc(C#N)cc12	409438418	346702305	/nfs/dbraw/zinc/70/23/05/346702305.db2.gz	MQMBRTDOWMOLQH-UHFFFAOYSA-N	0	0	170.175	0.641	10	30		ACEERN
C#CCN1CCn2nc(CC)cc2C1	409438506	346702321	/nfs/dbraw/zinc/70/23/21/346702321.db2.gz	NCKIJWVYCQHWDI-UHFFFAOYSA-N	0	0	189.262	0.894	10	30		ACEERN
N#CCC(=O)N1CC(CF)C1	409438741	346702415	/nfs/dbraw/zinc/70/24/15/346702415.db2.gz	ODWXOFYATFBVDP-UHFFFAOYSA-N	0	0	156.160	0.328	10	30		ACEERN
COCc1cc(C#N)nc(C)n1	409438390	346702497	/nfs/dbraw/zinc/70/24/97/346702497.db2.gz	MOZSJRLERUTHEX-UHFFFAOYSA-N	0	0	163.180	0.803	10	30		ACEERN
N#CCn1ccn2nc(C#N)cc12	409438750	346702594	/nfs/dbraw/zinc/70/25/94/346702594.db2.gz	OGAJPRRXEALNPC-UHFFFAOYSA-N	0	0	171.163	0.531	10	30		ACEERN
CC(C)[C@@](C)(C#N)N1CC(O)C1	409439016	346702844	/nfs/dbraw/zinc/70/28/44/346702844.db2.gz	FQQBHSXVSUGRTB-SECBINFHSA-N	0	0	168.240	0.601	10	30		ACEERN
N#C[C@H](c1cccs1)N1CC(O)C1	409438952	346702850	/nfs/dbraw/zinc/70/28/50/346702850.db2.gz	FDWUWSUDGWSVAS-MRVPVSSYSA-N	0	0	194.259	0.989	10	30		ACEERN
N#C[C@@H](c1cccs1)N1CC(O)C1	409438954	346702862	/nfs/dbraw/zinc/70/28/62/346702862.db2.gz	FDWUWSUDGWSVAS-QMMMGPOBSA-N	0	0	194.259	0.989	10	30		ACEERN
N#CCC(=O)N1CC[C@@H]2COC[C@H]2C1	409439311	346702885	/nfs/dbraw/zinc/70/28/85/346702885.db2.gz	QTCRTEWTRNNICN-RKDXNWHRSA-N	0	0	194.234	0.395	10	30		ACEERN
CC(C)[C@](C)(C#N)N1CC(O)C1	409439018	346703054	/nfs/dbraw/zinc/70/30/54/346703054.db2.gz	FQQBHSXVSUGRTB-VIFPVBQESA-N	0	0	168.240	0.601	10	30		ACEERN
N#CCC(=O)N1CC[C@H]2COC[C@H]2C1	409439308	346703185	/nfs/dbraw/zinc/70/31/85/346703185.db2.gz	QTCRTEWTRNNICN-DTWKUNHWSA-N	0	0	194.234	0.395	10	30		ACEERN
N#CC1(N2CC(O)C2)CCCCC1	409438930	346703225	/nfs/dbraw/zinc/70/32/25/346703225.db2.gz	FBTNFDWWDQCFPX-UHFFFAOYSA-N	0	0	180.251	0.889	10	30		ACEERN
N#CCC(=O)N1CC[C@H]2COC[C@@H]2C1	409439310	346703257	/nfs/dbraw/zinc/70/32/57/346703257.db2.gz	QTCRTEWTRNNICN-IUCAKERBSA-N	0	0	194.234	0.395	10	30		ACEERN
Cc1cc2n(CC#N)ccn2n1	409439020	346703330	/nfs/dbraw/zinc/70/33/30/346703330.db2.gz	NPIFRSDSZGFXQB-UHFFFAOYSA-N	0	0	160.180	0.968	10	30		ACEERN
N#CCn1nc(C2CC2)cc1N	409438995	346703293	/nfs/dbraw/zinc/70/32/93/346703293.db2.gz	NLRMXMFYKXIWHQ-UHFFFAOYSA-N	0	0	162.196	0.866	10	30		ACEERN
N#CCn1ccn2nc(C=O)cc12	409439145	346703346	/nfs/dbraw/zinc/70/33/46/346703346.db2.gz	PXQQIDHKZHEMCF-UHFFFAOYSA-N	0	0	174.163	0.472	10	30		ACEERN
N#CCC(=O)N1CC[C@@H]2COC[C@@H]2C1	409439299	346703372	/nfs/dbraw/zinc/70/33/72/346703372.db2.gz	QTCRTEWTRNNICN-BDAKNGLRSA-N	0	0	194.234	0.395	10	30		ACEERN
CCc1cc2n(n1)CCN(CC#N)C2	409439203	346703387	/nfs/dbraw/zinc/70/33/87/346703387.db2.gz	QGWJKKCLFRYATK-UHFFFAOYSA-N	0	0	190.250	0.785	10	30		ACEERN
Cn1cc(Cl)cc(C#N)c1=O	409439608	346703622	/nfs/dbraw/zinc/70/36/22/346703622.db2.gz	HQLXOOJCUKNHEB-UHFFFAOYSA-N	0	0	168.583	0.910	10	30		ACEERN
C#CCn1nc2c(c1C#N)CNCC2	409439728	346703674	/nfs/dbraw/zinc/70/36/74/346703674.db2.gz	QJWAIFLFJWYPPR-UHFFFAOYSA-N	0	0	186.218	0.034	10	30		ACEERN
NC(=NO)c1cc(Cl)c[nH]c1=O	409439749	346703680	/nfs/dbraw/zinc/70/36/80/346703680.db2.gz	IELYAZMGDGQDAD-UHFFFAOYSA-N	0	0	187.586	0.535	10	30		ACEERN
O=CCn1ccc(-c2cnccn2)n1	409439910	346703717	/nfs/dbraw/zinc/70/37/17/346703717.db2.gz	KTFHAKXEHZSXCI-UHFFFAOYSA-N	0	0	188.190	0.539	10	30		ACEERN
C#CCn1nc2c(c1CO)CCCC2	409439417	346703812	/nfs/dbraw/zinc/70/38/12/346703812.db2.gz	PKASVQOHQSCGDA-UHFFFAOYSA-N	0	0	190.246	0.887	10	30		ACEERN
C#CCn1ccn2ncc(CO)c12	409439537	346704014	/nfs/dbraw/zinc/70/40/14/346704014.db2.gz	RWSQIZIYRDTULL-UHFFFAOYSA-N	0	0	175.191	0.261	10	30		ACEERN
Cc1nn2ccn(C)c2c1C#N	409439979	346704319	/nfs/dbraw/zinc/70/43/19/346704319.db2.gz	UUKHMIXUGLTNAQ-UHFFFAOYSA-N	0	0	160.180	0.853	10	30		ACEERN
C#CCN1CCn2nccc2C1	409439952	346704378	/nfs/dbraw/zinc/70/43/78/346704378.db2.gz	UMXBAQCXTVQXBW-UHFFFAOYSA-N	0	0	161.208	0.332	10	30		ACEERN
C#CCn1nc(C)cc1N	409440046	346704678	/nfs/dbraw/zinc/70/46/78/346704678.db2.gz	RJHNEXZEKFRHRQ-UHFFFAOYSA-N	0	0	135.170	0.407	10	30		ACEERN
N#CCc1c[nH]nc1-c1cnccn1	409440536	346704974	/nfs/dbraw/zinc/70/49/74/346704974.db2.gz	UJKSMJXMIWYCNY-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
CN(C)c1ccc([C@H](N)C#N)o1	409440408	346705452	/nfs/dbraw/zinc/70/54/52/346705452.db2.gz	KWFTUTJDEKDPFX-ZCFIWIBFSA-N	0	0	165.196	0.869	10	30		ACEERN
Cc1cc(N)n(CC#N)n1	409440888	346705253	/nfs/dbraw/zinc/70/52/53/346705253.db2.gz	VKNVTFPACVBQKY-UHFFFAOYSA-N	0	0	136.158	0.297	10	30		ACEERN
CN(C)c1ccc([C@@H](N)C#N)o1	409440405	346705308	/nfs/dbraw/zinc/70/53/08/346705308.db2.gz	KWFTUTJDEKDPFX-LURJTMIESA-N	0	0	165.196	0.869	10	30		ACEERN
C#CCn1[nH]ccc1=O	409441108	346705746	/nfs/dbraw/zinc/70/57/46/346705746.db2.gz	WIMAKIOXACORJX-UHFFFAOYSA-N	0	0	122.127	0.222	10	30		ACEERN
O=CCn1cc(-c2cnccn2)cn1	409441169	346705799	/nfs/dbraw/zinc/70/57/99/346705799.db2.gz	XBPUMRDDVVUEBJ-UHFFFAOYSA-N	0	0	188.190	0.539	10	30		ACEERN
C#CCn1nc(-c2cnccn2)cc1N	409441449	346706078	/nfs/dbraw/zinc/70/60/78/346706078.db2.gz	XXUVAYWYXRARAQ-UHFFFAOYSA-N	0	0	199.217	0.556	10	30		ACEERN
N#C[C@H](c1ccncc1)N1CC(O)C1	409441629	346706950	/nfs/dbraw/zinc/70/69/50/346706950.db2.gz	QBTDKDVDPSAERD-SNVBAGLBSA-N	0	0	189.218	0.323	10	30		ACEERN
N#C[C@@H](c1ccncc1)N1CC(O)C1	409441625	346706992	/nfs/dbraw/zinc/70/69/92/346706992.db2.gz	QBTDKDVDPSAERD-JTQLQIEISA-N	0	0	189.218	0.323	10	30		ACEERN
Cc1cn2cccc(C(N)=NO)c2n1	409441777	346707019	/nfs/dbraw/zinc/70/70/19/346707019.db2.gz	QRZDOLSSZGSVTJ-UHFFFAOYSA-N	0	0	190.206	0.737	10	30		ACEERN
N#C[C@H](c1ccco1)N1CC(O)C1	409442263	346707426	/nfs/dbraw/zinc/70/74/26/346707426.db2.gz	UMGHECRYQQWBDI-MRVPVSSYSA-N	0	0	178.191	0.521	10	30		ACEERN
N#C[C@@H](c1ccco1)N1CC(O)C1	409442271	346707464	/nfs/dbraw/zinc/70/74/64/346707464.db2.gz	UMGHECRYQQWBDI-QMMMGPOBSA-N	0	0	178.191	0.521	10	30		ACEERN
N#C[C@H](c1ccccn1)N1CC(O)C1	409442499	346707546	/nfs/dbraw/zinc/70/75/46/346707546.db2.gz	VZNKYEZNVRKVTN-SNVBAGLBSA-N	0	0	189.218	0.323	10	30		ACEERN
N#C[C@@H](c1ccccn1)N1CC(O)C1	409442498	346707626	/nfs/dbraw/zinc/70/76/26/346707626.db2.gz	VZNKYEZNVRKVTN-JTQLQIEISA-N	0	0	189.218	0.323	10	30		ACEERN
N#Cc1c[nH]nc1-c1cnccn1	409442397	346707766	/nfs/dbraw/zinc/70/77/66/346707766.db2.gz	ZIZQZGGUQJYHFK-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#Cc1cc(-c2cnccn2)[nH]n1	409442970	346708149	/nfs/dbraw/zinc/70/81/49/346708149.db2.gz	DYKCGSMFAFTXEC-UHFFFAOYSA-N	0	0	171.163	0.738	10	30		ACEERN
N#C[C@@H](C1CCCC1)N1CC(O)C1	409442742	346708187	/nfs/dbraw/zinc/70/81/87/346708187.db2.gz	ZVONGRCDCASXMV-JTQLQIEISA-N	0	0	180.251	0.745	10	30		ACEERN
N#C[C@@H](c1cccnc1)N1CC(O)C1	409442730	346708194	/nfs/dbraw/zinc/70/81/94/346708194.db2.gz	ZTZDOYAYZNGEJH-JTQLQIEISA-N	0	0	189.218	0.323	10	30		ACEERN
Cn1nc(-c2cnccn2)cc1CC#N	409443188	346708225	/nfs/dbraw/zinc/70/82/25/346708225.db2.gz	INHFFDRLKWWMQM-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
N#C[C@H](c1cccnc1)N1CC(O)C1	409442731	346708293	/nfs/dbraw/zinc/70/82/93/346708293.db2.gz	ZTZDOYAYZNGEJH-SNVBAGLBSA-N	0	0	189.218	0.323	10	30		ACEERN
N#CCCC1(CCO)N=N1	409443163	346708297	/nfs/dbraw/zinc/70/82/97/346708297.db2.gz	IBMALAKIMSGOQH-UHFFFAOYSA-N	0	0	139.158	0.835	10	30		ACEERN
N#C[C@H](C1CCCC1)N1CC(O)C1	409442743	346708348	/nfs/dbraw/zinc/70/83/48/346708348.db2.gz	ZVONGRCDCASXMV-SNVBAGLBSA-N	0	0	180.251	0.745	10	30		ACEERN
Cc1cc(C)n(C)c(=O)c1C(N)=NO	409442715	346708407	/nfs/dbraw/zinc/70/84/07/346708407.db2.gz	ZMLMTFRFICEPCI-UHFFFAOYSA-N	0	0	195.222	0.097	10	30		ACEERN
N#CCc1cc(-c2cnccn2)n[nH]1	409443311	346708812	/nfs/dbraw/zinc/70/88/12/346708812.db2.gz	LABLCSMXBBPASP-UHFFFAOYSA-N	0	0	185.190	0.933	10	30		ACEERN
N#CCn1ccc(-c2cnccn2)n1	409443735	346708953	/nfs/dbraw/zinc/70/89/53/346708953.db2.gz	SQVGZJXHKCEDEB-UHFFFAOYSA-N	0	0	185.190	0.864	10	30		ACEERN
Cc1ncc(CO)cc1C#N	498036557	346709462	/nfs/dbraw/zinc/70/94/62/346709462.db2.gz	KSNFNJYRUDYPQJ-UHFFFAOYSA-N	0	0	148.165	0.754	10	30		ACEERN
C#C[C@H](NN)c1ccns1	575585592	346715991	/nfs/dbraw/zinc/71/59/91/346715991.db2.gz	IKLCNWPQDDDABR-YFKPBYRVSA-N	0	0	153.210	0.281	10	30		ACEERN
CC#CCn1cc(C=O)cn1	575506967	346716002	/nfs/dbraw/zinc/71/60/02/346716002.db2.gz	PVCXZZBIVIZKHP-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
C#Cc1ccc2nncn2n1	575601014	346716055	/nfs/dbraw/zinc/71/60/55/346716055.db2.gz	FQQBJCUDZMIQPF-UHFFFAOYSA-N	0	0	144.137	0.106	10	30		ACEERN
C#CCCn1cc(C=O)cn1	575506115	346716127	/nfs/dbraw/zinc/71/61/27/346716127.db2.gz	DYZXVBSDJWPCLT-UHFFFAOYSA-N	0	0	148.165	0.719	10	30		ACEERN
C=CCC(F)(C[NH3+])C[NH3+]	575623151	346716952	/nfs/dbraw/zinc/71/69/52/346716952.db2.gz	IPMDAKWDIVHTJO-UHFFFAOYSA-N	0	0	132.182	0.188	10	30		ACEERN
C=C[C@]1(C)COC(=O)[C@@]12OCCC2=O	584590722	346718730	/nfs/dbraw/zinc/71/87/30/346718730.db2.gz	NMHGJGXDGKVSES-NXEZZACHSA-N	0	0	196.202	0.464	10	30		ACEERN
C=C[C@@]1(C)COC(=O)[C@@]12OCCC2=O	584590723	346718739	/nfs/dbraw/zinc/71/87/39/346718739.db2.gz	NMHGJGXDGKVSES-VHSXEESVSA-N	0	0	196.202	0.464	10	30		ACEERN
COC(=O)c1cncc(/C=[N+](/C)[O-])c1	575733550	346718753	/nfs/dbraw/zinc/71/87/53/346718753.db2.gz	XOXZHPPBJKRJHM-UHFFFAOYSA-N	0	0	195.198	0.319	10	30		ACEERN
C=CCO[C@@H]1O[C@H]([C@@H](C)O)C[C@H]1O	584591474	346718941	/nfs/dbraw/zinc/71/89/41/346718941.db2.gz	HYBKGASDNFTREC-LURQLKTLSA-N	0	0	188.223	0.046	10	30		ACEERN
C#CCCOC(=O)n1ccnc1	584600032	346719703	/nfs/dbraw/zinc/71/97/03/346719703.db2.gz	DUKATMULQYHZTR-UHFFFAOYSA-N	0	0	164.164	0.891	10	30		ACEERN
CS(=O)(=O)CC1CC(C=O)C1	584600715	346720305	/nfs/dbraw/zinc/72/03/05/346720305.db2.gz	YIIULHWVRMDQQI-UHFFFAOYSA-N	0	0	176.237	0.256	10	30		ACEERN
CS(=O)(=O)OC[C@H]1C[C@@H](C#N)C1	584600728	346720406	/nfs/dbraw/zinc/72/04/06/346720406.db2.gz	ZTXNKSKRDSXUEI-KNVOCYPGSA-N	0	0	189.236	0.512	10	30		ACEERN
C=C[C@@H]1COC(=O)[C@@H]1C	584601164	346720426	/nfs/dbraw/zinc/72/04/26/346720426.db2.gz	XQMHAZYVKKZIOP-PHDIDXHHSA-N	0	0	126.155	0.982	10	30		ACEERN
N#C[C@H]1C[C@@H](CO)C1	584600298	346720455	/nfs/dbraw/zinc/72/04/55/346720455.db2.gz	GTCQMROOEJOBNO-OLQVQODUSA-N	0	0	111.144	0.528	10	30		ACEERN
C#CC1CC(CS(C)(=O)=O)C1	584600543	346720457	/nfs/dbraw/zinc/72/04/57/346720457.db2.gz	QFRMSDBJQKFJSM-UHFFFAOYSA-N	0	0	172.249	0.690	10	30		ACEERN
N#C[C@H]1C[C@H](CO)C1	584600292	346720475	/nfs/dbraw/zinc/72/04/75/346720475.db2.gz	GTCQMROOEJOBNO-IZLXSQMJSA-N	0	0	111.144	0.528	10	30		ACEERN
C#C[C@H]1C[C@H](C(=O)OC)C1	584600630	346720482	/nfs/dbraw/zinc/72/04/82/346720482.db2.gz	UNEDVAVUJZUTFW-LJGSYFOKSA-N	0	0	138.166	0.819	10	30		ACEERN
CS(=O)(=O)OC[C@H]1C[C@H](C#N)C1	584600730	346720494	/nfs/dbraw/zinc/72/04/94/346720494.db2.gz	ZTXNKSKRDSXUEI-LJGSYFOKSA-N	0	0	189.236	0.512	10	30		ACEERN
CO[C@H]1C[C@H](OS(C)(=O)=O)C1	584600645	346720528	/nfs/dbraw/zinc/72/05/28/346720528.db2.gz	VPPFAGZXGLASQF-IZLXSQMJSA-N	0	0	180.225	0.140	10	30		ACEERN
CCOS(=O)(=O)[C@H]1C[C@@H]1CC#N	584602216	346720886	/nfs/dbraw/zinc/72/08/86/346720886.db2.gz	OXYYTICLBUSWLG-BQBZGAKWSA-N	0	0	189.236	0.655	10	30		ACEERN
CCOS(=O)(=O)[C@@H]1C[C@H]1CC#N	584602222	346720964	/nfs/dbraw/zinc/72/09/64/346720964.db2.gz	OXYYTICLBUSWLG-RNFRBKRXSA-N	0	0	189.236	0.655	10	30		ACEERN
CCOS(=O)(=O)[C@@H]1C[C@@H]1CC#N	584602221	346721055	/nfs/dbraw/zinc/72/10/55/346721055.db2.gz	OXYYTICLBUSWLG-NKWVEPMBSA-N	0	0	189.236	0.655	10	30		ACEERN
CCOS(=O)(=O)[C@H]1C[C@H]1CC#N	584602223	346721180	/nfs/dbraw/zinc/72/11/80/346721180.db2.gz	OXYYTICLBUSWLG-RQJHMYQMSA-N	0	0	189.236	0.655	10	30		ACEERN
C=C1CN=C(CC(=O)OCC)O1	584603891	346721918	/nfs/dbraw/zinc/72/19/18/346721918.db2.gz	UZOBWACJMOGDOS-UHFFFAOYSA-N	0	0	169.180	0.882	10	30		ACEERN
C#C[C@](C)(O)[C@]1(C#N)C[C@@H]1C	584603443	346721941	/nfs/dbraw/zinc/72/19/41/346721941.db2.gz	WNAZESFBDYSYER-CIUDSAMLSA-N	0	0	149.193	0.920	10	30		ACEERN
C#C[C@](C)(O)[C@@]1(C#N)C[C@H]1C	584603444	346721993	/nfs/dbraw/zinc/72/19/93/346721993.db2.gz	WNAZESFBDYSYER-HRDYMLBCSA-N	0	0	149.193	0.920	10	30		ACEERN
CCOC(=O)/C=N/NC(C)(C)C	584604535	346722111	/nfs/dbraw/zinc/72/21/11/346722111.db2.gz	QDHRYZIOZVMMSO-RMKNXTFCSA-N	0	0	172.228	0.923	10	30		ACEERN
C#C[C@](C)(O)[C@]1(C#N)C[C@H]1C	584603445	346722201	/nfs/dbraw/zinc/72/22/01/346722201.db2.gz	WNAZESFBDYSYER-VGMNWLOBSA-N	0	0	149.193	0.920	10	30		ACEERN
C#C[C@](C)(O)[C@@]1(C#N)C[C@@H]1C	584603446	346722215	/nfs/dbraw/zinc/72/22/15/346722215.db2.gz	WNAZESFBDYSYER-XHNCKOQMSA-N	0	0	149.193	0.920	10	30		ACEERN
CC(C)(O)C/C(=N\O)C(C)(C)O	584609923	346726400	/nfs/dbraw/zinc/72/64/00/346726400.db2.gz	SBQYQRICYNQBBV-RMKNXTFCSA-N	0	0	175.228	0.749	10	30		ACEERN
C=C1C(=O)C=C[C@H]1CC(=O)OC	584606237	346722572	/nfs/dbraw/zinc/72/25/72/346722572.db2.gz	GJSBYNXNIKIEKU-ZETCQYMHSA-N	0	0	166.176	0.861	10	30		ACEERN
COC(=O)/C(=N/C(C)=O)C(F)(F)F	584606771	346722578	/nfs/dbraw/zinc/72/25/78/346722578.db2.gz	OSTYAFKNCFBIFA-WMZJFQQLSA-N	0	0	197.112	0.709	10	30		ACEERN
C=C1C(=O)C=C[C@@H]1CC(=O)OC	584606234	346722598	/nfs/dbraw/zinc/72/25/98/346722598.db2.gz	GJSBYNXNIKIEKU-SSDOTTSWSA-N	0	0	166.176	0.861	10	30		ACEERN
C#C[C@]1(C)OC(=O)O[C@]1(C)C#C	584605363	346722825	/nfs/dbraw/zinc/72/28/25/346722825.db2.gz	LPSKWKHGFVHWJD-DTORHVGOSA-N	0	0	164.160	0.937	10	30		ACEERN
Cc1c(C#N)nc2ccc(C=O)nn12	584605774	346722987	/nfs/dbraw/zinc/72/29/87/346722987.db2.gz	GYFIBEMNKAKPIB-UHFFFAOYSA-N	0	0	186.174	0.722	10	30		ACEERN
COC(=O)[C@@]1(C)CC(=O)C=C(C)C1=O	584606925	346723216	/nfs/dbraw/zinc/72/32/16/346723216.db2.gz	VXKHWVICKAGVAF-JTQLQIEISA-N	0	0	196.202	0.654	10	30		ACEERN
C=C[C@@H]1C[C@]1(NC(C)=O)C(=O)OC	584607213	346723257	/nfs/dbraw/zinc/72/32/57/346723257.db2.gz	GZUFWSKFNLAODH-VXNVDRBHSA-N	0	0	183.207	0.240	10	30		ACEERN
C=C(C)C(=O)NCC1(C)OCCO1	584607215	346723319	/nfs/dbraw/zinc/72/33/19/346723319.db2.gz	PPWVOSNIHGLULW-UHFFFAOYSA-N	0	0	185.223	0.442	10	30		ACEERN
COC(=O)[C@]1(C)CC(=O)C=C(C)C1=O	584606926	346723336	/nfs/dbraw/zinc/72/33/36/346723336.db2.gz	VXKHWVICKAGVAF-SNVBAGLBSA-N	0	0	196.202	0.654	10	30		ACEERN
CS(=O)(=O)O[C@@H]1C[C@@H]2C[C@@H]2C1	584607195	346723499	/nfs/dbraw/zinc/72/34/99/346723499.db2.gz	GGTAIBWHTXKABY-ZMONIFLSSA-N	0	0	176.237	0.761	10	30		ACEERN
C(=N/N=C/c1ncc[nH]1)\c1ncc[nH]1	584607312	346723912	/nfs/dbraw/zinc/72/39/12/346723912.db2.gz	SWFRFVAFFDMZQJ-ACFHMISVSA-N	0	0	188.194	0.586	10	30		ACEERN
C=C[C@](C)(CO)[C@H](O)C[C@H](C)O	584608061	346724492	/nfs/dbraw/zinc/72/44/92/346724492.db2.gz	MKPCGYZGBPDJPS-DJLDLDEBSA-N	0	0	174.240	0.303	10	30		ACEERN
CC(=O)/N=C(/C)N(C)C	584611568	346728336	/nfs/dbraw/zinc/72/83/36/346728336.db2.gz	KIKAGQFJTPNQAV-ALCCZGGFSA-N	0	0	128.175	0.513	10	30		ACEERN
C=C[C@H](C)[C@@H](C=O)OCOC	584608834	346725030	/nfs/dbraw/zinc/72/50/30/346725030.db2.gz	RVJJPQNTVXKSOS-JGVFFNPUSA-N	0	0	158.197	0.997	10	30		ACEERN
CO[C@@]12C=CC(=O)C[C@@H]1OCC2	584609150	346725080	/nfs/dbraw/zinc/72/50/80/346725080.db2.gz	XCIKBUHKDFFXCI-DTWKUNHWSA-N	0	0	168.192	0.690	10	30		ACEERN
C=CC[C@@H]1OC(=O)C[C@H]1CO	584609193	346725089	/nfs/dbraw/zinc/72/50/89/346725089.db2.gz	PRUYDRNVZISMMZ-BQBZGAKWSA-N	0	0	156.181	0.487	10	30		ACEERN
O=C1C=CC2=C1CCC2=O	584609092	346725095	/nfs/dbraw/zinc/72/50/95/346725095.db2.gz	NOPSIDRYOQHRGW-UHFFFAOYSA-N	0	0	134.134	0.785	10	30		ACEERN
C=C[C@@](C)(CO)[C@@H](O)C[C@H](C)O	584608795	346725139	/nfs/dbraw/zinc/72/51/39/346725139.db2.gz	MKPCGYZGBPDJPS-CIUDSAMLSA-N	0	0	174.240	0.303	10	30		ACEERN
CC(=O)/C=C/C(=O)N1CCOC1=O	584609615	346725763	/nfs/dbraw/zinc/72/57/63/346725763.db2.gz	UVYHFBAOHOOQPA-NSCUHMNNSA-N	0	0	183.163	0.110	10	30		ACEERN
CCOC(=O)/C(=N/N)c1ccccc1	584610273	346726557	/nfs/dbraw/zinc/72/65/57/346726557.db2.gz	WLKKMMMWRHZDEV-FMIVXFBMSA-N	0	0	192.218	0.913	10	30		ACEERN
CCOC(=O)/C(=N/N)C(C)C	584610287	346726567	/nfs/dbraw/zinc/72/65/67/346726567.db2.gz	XQUKRDCSDHHQOF-RMKNXTFCSA-N	0	0	158.201	0.520	10	30		ACEERN
C=C[C@H]1CC(=C)C(=O)N1	584610600	346727218	/nfs/dbraw/zinc/72/72/18/346727218.db2.gz	OYJNLOJNWJWNRI-LURJTMIESA-N	0	0	123.155	0.617	10	30		ACEERN
COCC(=O)N/C(C)=C\C(C)=O	584611071	346727583	/nfs/dbraw/zinc/72/75/83/346727583.db2.gz	CJVFALCZAVGHEQ-XQRVVYSFSA-N	0	0	171.196	0.242	10	30		ACEERN
C=CCOC(=O)CC[C@@H]1CCC(=O)N1	584610849	346727689	/nfs/dbraw/zinc/72/76/89/346727689.db2.gz	LNCQDOQZBKFUSJ-QMMMGPOBSA-N	0	0	197.234	0.774	10	30		ACEERN
COC(=O)N(C)[C@H](C=O)C(C)C	584610875	346727826	/nfs/dbraw/zinc/72/78/26/346727826.db2.gz	VCVBMYLVWCGJSF-SSDOTTSWSA-N	0	0	173.212	0.908	10	30		ACEERN
C[C@@H](C#C/C=C\CCO)CO	584611170	346728061	/nfs/dbraw/zinc/72/80/61/346728061.db2.gz	SEVRKXDDRPCFFI-XADBCAIWSA-N	0	0	154.209	0.557	10	30		ACEERN
C[C@@H](/C=C\C#CCCO)CO	584611095	346728067	/nfs/dbraw/zinc/72/80/67/346728067.db2.gz	PAQSYHBNGMOIQR-RNEXMXFGSA-N	0	0	154.209	0.557	10	30		ACEERN
OCCC#C/C=C\CCO	584611573	346728113	/nfs/dbraw/zinc/72/81/13/346728113.db2.gz	KUPSHOCXPYKVOI-IWQZZHSRSA-N	0	0	140.182	0.311	10	30		ACEERN
OCC/C=C\C#CCCCO	584611723	346728151	/nfs/dbraw/zinc/72/81/51/346728151.db2.gz	QRGLNKOOSQLDIG-RQOWECAXSA-N	0	0	154.209	0.701	10	30		ACEERN
CC(=O)OC1(CC=O)CC1	584613461	346728685	/nfs/dbraw/zinc/72/86/85/346728685.db2.gz	IDLDLASWYIAQFH-UHFFFAOYSA-N	0	0	142.154	0.671	10	30		ACEERN
C=CCOCCN1CC1	584615720	346729287	/nfs/dbraw/zinc/72/92/87/346729287.db2.gz	LNVVPXYIQIGRGH-UHFFFAOYSA-N	0	0	127.187	0.505	10	30		ACEERN
O=C1C=C[C@]2(CCCO2)OC1	584615923	346729327	/nfs/dbraw/zinc/72/93/27/346729327.db2.gz	VQACIBMOUKADMQ-QMMMGPOBSA-N	0	0	154.165	0.649	10	30		ACEERN
CC(=O)OCC#CC[C@@H](C)OC(C)=O	584615862	346729333	/nfs/dbraw/zinc/72/93/33/346729333.db2.gz	NSCFHUXSUINRQZ-MRVPVSSYSA-N	0	0	198.218	0.895	10	30		ACEERN
CC(=O)OCC#CC[C@H](C)OC(C)=O	584615863	346729370	/nfs/dbraw/zinc/72/93/70/346729370.db2.gz	NSCFHUXSUINRQZ-QMMMGPOBSA-N	0	0	198.218	0.895	10	30		ACEERN
O=C1C=C[C@@]2(CCCO2)OC1	584615921	346729499	/nfs/dbraw/zinc/72/94/99/346729499.db2.gz	VQACIBMOUKADMQ-MRVPVSSYSA-N	0	0	154.165	0.649	10	30		ACEERN
N#CCCN1CC(F)(F)C1	584616617	346729959	/nfs/dbraw/zinc/72/99/59/346729959.db2.gz	KEUYZIQMNHVFMZ-UHFFFAOYSA-N	0	0	146.140	0.851	10	30		ACEERN
NC(=NO)c1ccn(C(F)F)n1	584619568	346730572	/nfs/dbraw/zinc/73/05/72/346730572.db2.gz	VVXLLFOGIJMCMY-UHFFFAOYSA-N	0	0	176.126	0.373	10	30		ACEERN
CC(=O)C1=CCN(C)C=C1	584619796	346730600	/nfs/dbraw/zinc/73/06/00/346730600.db2.gz	CQPWVYLOJSNGRU-UHFFFAOYSA-N	0	0	136.174	0.764	10	30		ACEERN
C#CC[C@@H]1CCN(C)C1=O	584619787	346730658	/nfs/dbraw/zinc/73/06/58/346730658.db2.gz	BVDASISMBNEGGR-SSDOTTSWSA-N	0	0	137.182	0.488	10	30		ACEERN
Cn1ncc(-c2ncccn2)c1C#N	584619963	346730663	/nfs/dbraw/zinc/73/06/63/346730663.db2.gz	QBBPNWGDNAGKKH-UHFFFAOYSA-N	0	0	185.190	0.749	10	30		ACEERN
NC(=NO)c1ccn(CC(F)F)n1	584619307	346730698	/nfs/dbraw/zinc/73/06/98/346730698.db2.gz	LWVDJNNQSXZWBX-UHFFFAOYSA-N	0	0	190.153	0.243	10	30		ACEERN
C#CC[C@H]1CCN(C)C1=O	584619789	346730714	/nfs/dbraw/zinc/73/07/14/346730714.db2.gz	BVDASISMBNEGGR-ZETCQYMHSA-N	0	0	137.182	0.488	10	30		ACEERN
COP1(=O)CCC(N)(C#N)CC1	584619777	346730760	/nfs/dbraw/zinc/73/07/60/346730760.db2.gz	AMXMMPAMUJYDJM-UHFFFAOYSA-N	0	0	188.167	0.926	10	30		ACEERN
COc1ccc2[nH]nc(C#N)c2n1	584619886	346730812	/nfs/dbraw/zinc/73/08/12/346730812.db2.gz	SYOPDOKEMXCCCR-UHFFFAOYSA-N	0	0	174.163	0.838	10	30		ACEERN
C[C@@]1(CO)CCC(=O)CC1=O	584624643	346732166	/nfs/dbraw/zinc/73/21/66/346732166.db2.gz	AOMFUPZLOHZWMI-QMMMGPOBSA-N	0	0	156.181	0.790	10	30		ACEERN
N#CC(C#N)Cc1ccc(=O)[nH]c1	584624679	346732193	/nfs/dbraw/zinc/73/21/93/346732193.db2.gz	FDLZKGOCDYMFAI-UHFFFAOYSA-N	0	0	173.175	0.993	10	30		ACEERN
C[C@]1(CO)CCC(=O)CC1=O	584624639	346732418	/nfs/dbraw/zinc/73/24/18/346732418.db2.gz	AOMFUPZLOHZWMI-MRVPVSSYSA-N	0	0	156.181	0.790	10	30		ACEERN
COC1(OC)C=CC(=O)C(F)=C1	584625179	346732356	/nfs/dbraw/zinc/73/23/56/346732356.db2.gz	BVBJPHKDLSHEGC-UHFFFAOYSA-N	0	0	172.155	0.968	10	30		ACEERN
C#CCO[C@H]1CC[C@H](OC)OC1	584626600	346733016	/nfs/dbraw/zinc/73/30/16/346733016.db2.gz	OXFJZSUJIXYYSQ-DTWKUNHWSA-N	0	0	170.208	0.788	10	30		ACEERN
C=Cc1cncc(C#N)n1	584628215	346733195	/nfs/dbraw/zinc/73/31/95/346733195.db2.gz	DXENGBPMUMAWES-UHFFFAOYSA-N	0	0	131.138	0.991	10	30		ACEERN
C#CCO[C@@H]1CC[C@@H](OC)OC1	584626595	346733289	/nfs/dbraw/zinc/73/32/89/346733289.db2.gz	OXFJZSUJIXYYSQ-BDAKNGLRSA-N	0	0	170.208	0.788	10	30		ACEERN
C#CCO[C@H]1CC[C@@H](OC)OC1	584626601	346733324	/nfs/dbraw/zinc/73/33/24/346733324.db2.gz	OXFJZSUJIXYYSQ-IUCAKERBSA-N	0	0	170.208	0.788	10	30		ACEERN
CCC#CC(=O)NC1CC1	584627332	346733372	/nfs/dbraw/zinc/73/33/72/346733372.db2.gz	UEOFJYMMMBDXJR-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
C#Cc1nc(N2CCCC2=O)cn1C	584629240	346733643	/nfs/dbraw/zinc/73/36/43/346733643.db2.gz	LZFDHORRTHATCY-UHFFFAOYSA-N	0	0	189.218	0.528	10	30		ACEERN
N#CCCc1cnc(N)cn1	584628625	346733713	/nfs/dbraw/zinc/73/37/13/346733713.db2.gz	PGIUUHNRVNWKRP-UHFFFAOYSA-N	0	0	148.169	0.515	10	30		ACEERN
CSc1cnc(C(N)=NO)nc1	584629349	346734005	/nfs/dbraw/zinc/73/40/05/346734005.db2.gz	QIMKPCLEBITCFY-UHFFFAOYSA-N	0	0	184.224	0.293	10	30		ACEERN
NC(=O)C#Cc1ccc([N+](=O)[O-])cc1	584629788	346734339	/nfs/dbraw/zinc/73/43/39/346734339.db2.gz	VWFHGJNGWZLBEF-UHFFFAOYSA-N	0	0	190.158	0.432	10	30		ACEERN
NC(=NO)c1ncc(Cl)cn1	584629487	346734387	/nfs/dbraw/zinc/73/43/87/346734387.db2.gz	UGQTWGLQSQIQPO-UHFFFAOYSA-N	0	0	172.575	0.225	10	30		ACEERN
N#Cc1ncc(OC(F)F)cn1	584629499	346734468	/nfs/dbraw/zinc/73/44/68/346734468.db2.gz	WCAGJIUTSYCBFK-UHFFFAOYSA-N	0	0	171.106	0.950	10	30		ACEERN
C#CCn1cnc2ncccc2c1=O	584630735	346734905	/nfs/dbraw/zinc/73/49/05/346734905.db2.gz	BETRBFGUPYQTHT-UHFFFAOYSA-N	0	0	185.186	0.425	10	30		ACEERN
C=CCN(CC=C)[C@H]1COC[C@@H]1[NH3+]	584630646	346734929	/nfs/dbraw/zinc/73/49/29/346734929.db2.gz	PXPYGTKWSDJLMD-UWVGGRQHSA-N	0	0	182.267	0.387	10	30		ACEERN
CC(=O)OCC#Cc1ncc[nH]1	584630201	346735001	/nfs/dbraw/zinc/73/50/01/346735001.db2.gz	RSDKNDUYOQQFAY-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
C=CC[C@H](C(C)=O)N1CCOCC1	584631516	346735798	/nfs/dbraw/zinc/73/57/98/346735798.db2.gz	BTOLUCCDRDDNNN-SNVBAGLBSA-N	0	0	183.251	0.852	10	30		ACEERN
C#C[C@](O)(C(C)C)C1(C#N)COC1	584631636	346735822	/nfs/dbraw/zinc/73/58/22/346735822.db2.gz	GHMDEKGTMXEBAP-JTQLQIEISA-N	0	0	179.219	0.547	10	30		ACEERN
C#C[C@](C)(OC)C1(C#N)COC1	584631625	346735823	/nfs/dbraw/zinc/73/58/23/346735823.db2.gz	FCLWOODHWBHZFT-QMMMGPOBSA-N	0	0	165.192	0.565	10	30		ACEERN
C#C[C@](C)(OC(C)=O)C1(C#N)COC1	584631774	346735825	/nfs/dbraw/zinc/73/58/25/346735825.db2.gz	VMOVLWHOYQKVEC-VIFPVBQESA-N	0	0	193.202	0.482	10	30		ACEERN
C#C[C@](O)(C1CC1)C1(C#N)COC1	584631679	346735827	/nfs/dbraw/zinc/73/58/27/346735827.db2.gz	KOGAHGMZVCCXDH-JTQLQIEISA-N	0	0	177.203	0.301	10	30		ACEERN
C#C[C@@](C)(OC(C)=O)C1(C#N)COC1	584631773	346735831	/nfs/dbraw/zinc/73/58/31/346735831.db2.gz	VMOVLWHOYQKVEC-SECBINFHSA-N	0	0	193.202	0.482	10	30		ACEERN
OCc1cc(C#CC2CC2)on1	584631884	346735839	/nfs/dbraw/zinc/73/58/39/346735839.db2.gz	AQOXLOKNPSTTCO-UHFFFAOYSA-N	0	0	163.176	0.928	10	30		ACEERN
C#C[C@@](C)(OC)C1(C#N)COC1	584631624	346735845	/nfs/dbraw/zinc/73/58/45/346735845.db2.gz	FCLWOODHWBHZFT-MRVPVSSYSA-N	0	0	165.192	0.565	10	30		ACEERN
C#C[C@@](O)(CCC)C1(C#N)COC1	584631692	346735853	/nfs/dbraw/zinc/73/58/53/346735853.db2.gz	LFUDQLCTRUQWAC-SNVBAGLBSA-N	0	0	179.219	0.691	10	30		ACEERN
C=CC[C@@H](C(C)=O)N1CCOCC1	584631515	346735867	/nfs/dbraw/zinc/73/58/67/346735867.db2.gz	BTOLUCCDRDDNNN-JTQLQIEISA-N	0	0	183.251	0.852	10	30		ACEERN
C#C[C@](OC)(C1CC1)C1(C#N)COC1	584631729	346735904	/nfs/dbraw/zinc/73/59/04/346735904.db2.gz	PREZFVPYWYHTEI-NSHDSACASA-N	0	0	191.230	0.955	10	30		ACEERN
COC1(OC)C=CC(=O)C=C1F	584631951	346735918	/nfs/dbraw/zinc/73/59/18/346735918.db2.gz	BLBPIFYMBUFRDJ-UHFFFAOYSA-N	0	0	172.155	0.968	10	30		ACEERN
C#C[C@@](O)(C(C)C)C1(C#N)COC1	584631637	346735922	/nfs/dbraw/zinc/73/59/22/346735922.db2.gz	GHMDEKGTMXEBAP-SNVBAGLBSA-N	0	0	179.219	0.547	10	30		ACEERN
C#C[C@](O)(CCC)C1(C#N)COC1	584631691	346735949	/nfs/dbraw/zinc/73/59/49/346735949.db2.gz	LFUDQLCTRUQWAC-JTQLQIEISA-N	0	0	179.219	0.691	10	30		ACEERN
C#C[C@@](O)(C1CC1)C1(C#N)COC1	584631680	346735961	/nfs/dbraw/zinc/73/59/61/346735961.db2.gz	KOGAHGMZVCCXDH-SNVBAGLBSA-N	0	0	177.203	0.301	10	30		ACEERN
C=C(C(=O)OCC)C1COC1	584631649	346736004	/nfs/dbraw/zinc/73/60/04/346736004.db2.gz	HMRDVNARROFFSR-UHFFFAOYSA-N	0	0	156.181	0.752	10	30		ACEERN
C#C[C@@](OC)(C1CC1)C1(C#N)COC1	584631728	346736015	/nfs/dbraw/zinc/73/60/15/346736015.db2.gz	PREZFVPYWYHTEI-LLVKDONJSA-N	0	0	191.230	0.955	10	30		ACEERN
C#CN1C(=O)OCC1(C)C	584632441	346736399	/nfs/dbraw/zinc/73/63/99/346736399.db2.gz	QCKZAPQDUMMYRH-UHFFFAOYSA-N	0	0	139.154	0.808	10	30		ACEERN
CC1(C)CC(=O)C=C2NC(=O)C(=O)C21	584632548	346736427	/nfs/dbraw/zinc/73/64/27/346736427.db2.gz	JRQHGPAJMRBKAU-UHFFFAOYSA-N	0	0	193.202	0.811	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(C2CC2)C(=O)N1	584633835	346736453	/nfs/dbraw/zinc/73/64/53/346736453.db2.gz	OFLIZMHGJUWIHY-HZGVNTEJSA-N	0	0	164.208	0.815	10	30		ACEERN
Cn1ccc(N2CC[C@@H](C#N)C2=O)n1	584633948	346736867	/nfs/dbraw/zinc/73/68/67/346736867.db2.gz	SEGVCWBVTVDIOU-ZETCQYMHSA-N	0	0	190.206	0.297	10	30		ACEERN
Cn1ccc(N2CC[C@H](C#N)C2=O)n1	584633947	346736887	/nfs/dbraw/zinc/73/68/87/346736887.db2.gz	SEGVCWBVTVDIOU-SSDOTTSWSA-N	0	0	190.206	0.297	10	30		ACEERN
OCCC#Cc1ccccc1CCO	584635703	346737432	/nfs/dbraw/zinc/73/74/32/346737432.db2.gz	DXLBDXABXGQLGI-UHFFFAOYSA-N	0	0	190.242	0.955	10	30		ACEERN
N#CCCC(=S)N1CCOCC1	584635992	346737615	/nfs/dbraw/zinc/73/76/15/346737615.db2.gz	FHJVFOWADUHBGJ-UHFFFAOYSA-N	0	0	184.264	0.950	10	30		ACEERN
COC1=CC(=O)C=C(OC)C1(C)O	584636340	346737937	/nfs/dbraw/zinc/73/79/37/346737937.db2.gz	ZLZRVTYRHYHMQX-UHFFFAOYSA-N	0	0	184.191	0.381	10	30		ACEERN
O=CCCC#Cc1cnccn1	584636539	346737940	/nfs/dbraw/zinc/73/79/40/346737940.db2.gz	DLRNOWLNMGWNCW-UHFFFAOYSA-N	0	0	160.176	0.807	10	30		ACEERN
C=CC[C@](C#N)(CF)S(C)(=O)=O	584636490	346737943	/nfs/dbraw/zinc/73/79/43/346737943.db2.gz	UESPZBSFPSMMGP-SSDOTTSWSA-N	0	0	191.227	0.839	10	30		ACEERN
C=CC[C@@H](C)CS(N)(=O)=O	584636506	346737949	/nfs/dbraw/zinc/73/79/49/346737949.db2.gz	WKFPQXDNKUXFBW-ZCFIWIBFSA-N	0	0	163.242	0.487	10	30		ACEERN
C=CC[C@@](C#N)(CF)S(C)(=O)=O	584636491	346737959	/nfs/dbraw/zinc/73/79/59/346737959.db2.gz	UESPZBSFPSMMGP-ZETCQYMHSA-N	0	0	191.227	0.839	10	30		ACEERN
C=CC[C@H](C)CS(N)(=O)=O	584636505	346737987	/nfs/dbraw/zinc/73/79/87/346737987.db2.gz	WKFPQXDNKUXFBW-LURJTMIESA-N	0	0	163.242	0.487	10	30		ACEERN
C=CC[C@@H](CC)CS(N)(=O)=O	584636409	346738004	/nfs/dbraw/zinc/73/80/04/346738004.db2.gz	AWOSFGXKOYBWMZ-SSDOTTSWSA-N	0	0	177.269	0.877	10	30		ACEERN
N#CCC1CCN([N+](=O)[O-])CC1	584636507	346738016	/nfs/dbraw/zinc/73/80/16/346738016.db2.gz	WULXMBSGHVEWCE-UHFFFAOYSA-N	0	0	169.184	0.804	10	30		ACEERN
C=CC[C@H](CC)CS(N)(=O)=O	584636410	346738021	/nfs/dbraw/zinc/73/80/21/346738021.db2.gz	AWOSFGXKOYBWMZ-ZETCQYMHSA-N	0	0	177.269	0.877	10	30		ACEERN
C=CCC(C)(C)S(N)(=O)=O	584636419	346738030	/nfs/dbraw/zinc/73/80/30/346738030.db2.gz	DFFCBMDECLDWAW-UHFFFAOYSA-N	0	0	163.242	0.630	10	30		ACEERN
C=CCC(C)(C)CS(N)(=O)=O	584636413	346738109	/nfs/dbraw/zinc/73/81/09/346738109.db2.gz	CDMPBRZPZPJKTQ-UHFFFAOYSA-N	0	0	177.269	0.877	10	30		ACEERN
C=CC[C@H](CC)S(N)(=O)=O	584638879	346738338	/nfs/dbraw/zinc/73/83/38/346738338.db2.gz	NFIAWKLSQXJFEU-LURJTMIESA-N	0	0	163.242	0.630	10	30		ACEERN
C=CC[C@@H](CC)S(N)(=O)=O	584638880	346738384	/nfs/dbraw/zinc/73/83/84/346738384.db2.gz	NFIAWKLSQXJFEU-ZCFIWIBFSA-N	0	0	163.242	0.630	10	30		ACEERN
C#Cc1cnsc1C(N)=O	584638540	346738484	/nfs/dbraw/zinc/73/84/84/346738484.db2.gz	DZIIHCMZCFCKDG-UHFFFAOYSA-N	0	0	152.178	0.223	10	30		ACEERN
C=CC[C@H](C)[C@H](C)S(N)(=O)=O	584638947	346738828	/nfs/dbraw/zinc/73/88/28/346738828.db2.gz	OCSITWXGPHLSLB-BQBZGAKWSA-N	0	0	177.269	0.876	10	30		ACEERN
C=CC[C@@H](C)[C@@H](C)S(N)(=O)=O	584638949	346738830	/nfs/dbraw/zinc/73/88/30/346738830.db2.gz	OCSITWXGPHLSLB-RNFRBKRXSA-N	0	0	177.269	0.876	10	30		ACEERN
C=CCC[C@@H](C)S(N)(=O)=O	584638964	346738832	/nfs/dbraw/zinc/73/88/32/346738832.db2.gz	OKGPPLDRYCXYBM-ZCFIWIBFSA-N	0	0	163.242	0.630	10	30		ACEERN
C=CC[C@@H](C)[C@H](C)S(N)(=O)=O	584638950	346738854	/nfs/dbraw/zinc/73/88/54/346738854.db2.gz	OCSITWXGPHLSLB-RQJHMYQMSA-N	0	0	177.269	0.876	10	30		ACEERN
C=CCC[C@H](C)S(N)(=O)=O	584638962	346738861	/nfs/dbraw/zinc/73/88/61/346738861.db2.gz	OKGPPLDRYCXYBM-LURJTMIESA-N	0	0	163.242	0.630	10	30		ACEERN
Cc1nc([N+](=O)[O-])c(C)n1CC=O	584641458	346739240	/nfs/dbraw/zinc/73/92/40/346739240.db2.gz	ZZGNHOHRPIKBRL-UHFFFAOYSA-N	0	0	183.167	0.607	10	30		ACEERN
CC(=O)Oc1ccccc1/C=N/N	584641002	346739269	/nfs/dbraw/zinc/73/92/69/346739269.db2.gz	DPBUTXFDRGLVTE-IZZDOVSWSA-N	0	0	178.191	0.905	10	30		ACEERN
N#CCCc1c(CO)nc[nH]c1=O	584642594	346739645	/nfs/dbraw/zinc/73/96/45/346739645.db2.gz	QXTDAXZXINYNMT-UHFFFAOYSA-N	0	0	179.179	0.131	10	30		ACEERN
CN(C#CC1CC1)S(C)(=O)=O	584644193	346740058	/nfs/dbraw/zinc/74/00/58/346740058.db2.gz	NBGRCSKKLUGYNK-UHFFFAOYSA-N	0	0	173.237	0.249	10	30		ACEERN
C#C[C@@](C)(O)c1cc(CC#N)on1	584645012	346740411	/nfs/dbraw/zinc/74/04/11/346740411.db2.gz	PROCYPNQEOJAFJ-SECBINFHSA-N	0	0	176.175	0.581	10	30		ACEERN
C=C[C@@H](NC=O)C(C)C	584645444	346740432	/nfs/dbraw/zinc/74/04/32/346740432.db2.gz	YNDTULADEMBETJ-SSDOTTSWSA-N	0	0	127.187	0.943	10	30		ACEERN
C=C[C@H](NC=O)C(C)C	584645447	346740484	/nfs/dbraw/zinc/74/04/84/346740484.db2.gz	YNDTULADEMBETJ-ZETCQYMHSA-N	0	0	127.187	0.943	10	30		ACEERN
C#C[C@](C)(O)c1cc(CC#N)on1	584645013	346740688	/nfs/dbraw/zinc/74/06/88/346740688.db2.gz	PROCYPNQEOJAFJ-VIFPVBQESA-N	0	0	176.175	0.581	10	30		ACEERN
CCCC#CC(=O)N(C)OC	584647680	346741236	/nfs/dbraw/zinc/74/12/36/346741236.db2.gz	RIAMCSHZKJMNQM-UHFFFAOYSA-N	0	0	155.197	0.810	10	30		ACEERN
N#Cc1ccc(C(=NO)NO)cc1	584647085	346741240	/nfs/dbraw/zinc/74/12/40/346741240.db2.gz	FZBAHSZVQDERES-UHFFFAOYSA-N	0	0	177.163	0.673	10	30		ACEERN
Cc1cc(C#N)ccc1C(=NO)NO	584647736	346741340	/nfs/dbraw/zinc/74/13/40/346741340.db2.gz	VNCHHMFXHWCADP-UHFFFAOYSA-N	0	0	191.190	0.981	10	30		ACEERN
C/C(=N\O)c1ccn(C)n1	584647713	346741388	/nfs/dbraw/zinc/74/13/88/346741388.db2.gz	TYJRBRKNVYWWQU-VMPITWQZSA-N	0	0	139.158	0.618	10	30		ACEERN
ON=C(NO)c1ccc(O)cc1	584647471	346741424	/nfs/dbraw/zinc/74/14/24/346741424.db2.gz	VRHNCHVYBYIPLE-UHFFFAOYSA-N	0	0	168.152	0.507	10	30		ACEERN
N/N=C1C(=N/O)\Cc2ccccc2\1	584656754	346742910	/nfs/dbraw/zinc/74/29/10/346742910.db2.gz	BFRQWHIDMUSQTF-WBWBCYDVSA-N	0	0	175.191	0.736	10	30		ACEERN
N#Cc1nc2nsnc2nc1C#N	584656865	346743365	/nfs/dbraw/zinc/74/33/65/346743365.db2.gz	MTAUIJRFIZUERD-UHFFFAOYSA-N	0	0	188.175	0.225	10	30		ACEERN
CC(C)OC1=CC(=O)C12OCCO2	584657222	346743906	/nfs/dbraw/zinc/74/39/06/346743906.db2.gz	CFVAMLPWPBKEMR-UHFFFAOYSA-N	0	0	184.191	0.621	10	30		ACEERN
C/C(=N\O)c1cccnn1	584657559	346744401	/nfs/dbraw/zinc/74/44/01/346744401.db2.gz	CLSWONOPECSVMO-WEVVVXLNSA-N	0	0	137.142	0.675	10	30		ACEERN
C=CCN(C=O)/C=N/C=C	584657687	346744479	/nfs/dbraw/zinc/74/44/79/346744479.db2.gz	CYSLXWFIWXYNBQ-SOFGYWHQSA-N	0	0	138.170	0.803	10	30		ACEERN
Cc1cn2c(n1)CCN(C)/C2=N\C#N	584657683	346744553	/nfs/dbraw/zinc/74/45/53/346744553.db2.gz	DABWRZSBBUCKNS-PKNBQFBNSA-N	0	0	189.222	0.365	10	30		ACEERN
CC(C)/N=C/C#N	584657900	346744923	/nfs/dbraw/zinc/74/49/23/346744923.db2.gz	SHBKJAAZKLYVQW-QPJJXVBHSA-N	0	0	96.133	0.989	10	30		ACEERN
C=C/N=C/N(C)C(C)=O	584657793	346745083	/nfs/dbraw/zinc/74/50/83/346745083.db2.gz	KVAFWQOXSRJLPR-FNORWQNLSA-N	0	0	126.159	0.637	10	30		ACEERN
CC(=O)O[C@H]1[C@H]2O[C@H]2[C@H]2[C@H]3[C@@H]1[C@@]23C#N	584659021	346745744	/nfs/dbraw/zinc/74/57/44/346745744.db2.gz	IBWDNLPLYCYZJT-WJYUXPQESA-N	0	0	191.186	0.085	10	30		ACEERN
Nc1ccc2c(c1)[C@@H](N)C(=O)C=C2	584659585	346745903	/nfs/dbraw/zinc/74/59/03/346745903.db2.gz	MHSWQANVFGNWMT-SNVBAGLBSA-N	0	0	174.203	0.865	10	30		ACEERN
Nc1ccc2c(c1)C=CC(=O)[C@H]2N	584659560	346745972	/nfs/dbraw/zinc/74/59/72/346745972.db2.gz	CIXYJOAVMJQMFQ-JTQLQIEISA-N	0	0	174.203	0.865	10	30		ACEERN
Nc1ccc2c(c1)C=CC(=O)[C@@H]2N	584659561	346746061	/nfs/dbraw/zinc/74/60/61/346746061.db2.gz	CIXYJOAVMJQMFQ-SNVBAGLBSA-N	0	0	174.203	0.865	10	30		ACEERN
N#C[C@@H]1[C@H]2[C@H](O)[C@H]3[C@H]4[C@@H]([C@@H]12)[C@@]34C#N	584659771	346746116	/nfs/dbraw/zinc/74/61/16/346746116.db2.gz	VJPQUMCUUXARIX-UVFJHJTHSA-N	0	0	172.187	0.132	10	30		ACEERN
C#CCN1COCC1(C)C	584881275	346748283	/nfs/dbraw/zinc/74/82/83/346748283.db2.gz	PCJVAVGWYPEQFH-UHFFFAOYSA-N	0	0	139.198	0.688	10	30		ACEERN
C#CC[C@H](F)CO	585142167	346753546	/nfs/dbraw/zinc/75/35/46/346753546.db2.gz	HRLRIXQZNODTNG-YFKPBYRVSA-N	0	0	102.108	0.340	10	30		ACEERN
CC#CC[C@H](F)CO	585142268	346753551	/nfs/dbraw/zinc/75/35/51/346753551.db2.gz	SSLNTDISNXDWQX-LURJTMIESA-N	0	0	116.135	0.730	10	30		ACEERN
N#CC[C@H](F)CO	585142123	346753623	/nfs/dbraw/zinc/75/36/23/346753623.db2.gz	FAUQYGRLNSAORD-BYPYZUCNSA-N	0	0	103.096	0.230	10	30		ACEERN
CC#CCC(F)(CO)CO	585142084	346753674	/nfs/dbraw/zinc/75/36/74/346753674.db2.gz	CAYFMDXJCMKFBU-UHFFFAOYSA-N	0	0	146.161	0.093	10	30		ACEERN
CC#CC[C@@H](F)CO	585142269	346753683	/nfs/dbraw/zinc/75/36/83/346753683.db2.gz	SSLNTDISNXDWQX-ZCFIWIBFSA-N	0	0	116.135	0.730	10	30		ACEERN
C#CC[C@@H](F)CO	585142166	346753716	/nfs/dbraw/zinc/75/37/16/346753716.db2.gz	HRLRIXQZNODTNG-RXMQYKEDSA-N	0	0	102.108	0.340	10	30		ACEERN
N#CC[C@@H](F)CO	585142127	346753768	/nfs/dbraw/zinc/75/37/68/346753768.db2.gz	FAUQYGRLNSAORD-SCSAIBSYSA-N	0	0	103.096	0.230	10	30		ACEERN
C#Cc1cnn(-c2cnccn2)c1	585142708	346754038	/nfs/dbraw/zinc/75/40/38/346754038.db2.gz	GFVAGSMBTOWQOV-UHFFFAOYSA-N	0	0	170.175	0.644	10	30		ACEERN
N#CCC[C@H](F)CO	585142612	346754134	/nfs/dbraw/zinc/75/41/34/346754134.db2.gz	OPVQSJXBZVUORX-YFKPBYRVSA-N	0	0	117.123	0.621	10	30		ACEERN
C#CCC[C@@H](F)CO	585142550	346754139	/nfs/dbraw/zinc/75/41/39/346754139.db2.gz	KLVGLALQTMEFFN-ZCFIWIBFSA-N	0	0	116.135	0.730	10	30		ACEERN
N#CCC[C@@H](F)CO	585142605	346754210	/nfs/dbraw/zinc/75/42/10/346754210.db2.gz	OPVQSJXBZVUORX-RXMQYKEDSA-N	0	0	117.123	0.621	10	30		ACEERN
C#CCC[C@H](F)CO	585142549	346754267	/nfs/dbraw/zinc/75/42/67/346754267.db2.gz	KLVGLALQTMEFFN-LURJTMIESA-N	0	0	116.135	0.730	10	30		ACEERN
C#CCCCC(F)(CO)CO	585142594	346754275	/nfs/dbraw/zinc/75/42/75/346754275.db2.gz	NNZCHJRCRIZQKJ-UHFFFAOYSA-N	0	0	160.188	0.483	10	30		ACEERN
C#Cc1cnn(-c2ncccn2)c1	585142703	346754285	/nfs/dbraw/zinc/75/42/85/346754285.db2.gz	BPSVMFWUAVECOX-UHFFFAOYSA-N	0	0	170.175	0.644	10	30		ACEERN
C=CCCC(F)(CO)CO	585142580	346754287	/nfs/dbraw/zinc/75/42/87/346754287.db2.gz	LSZSZXCWHZPPMO-UHFFFAOYSA-N	0	0	148.177	0.646	10	30		ACEERN
C#CCCC(F)(CO)CO	585142615	346754290	/nfs/dbraw/zinc/75/42/90/346754290.db2.gz	OSECJYOTBAZVMY-UHFFFAOYSA-N	0	0	146.161	0.093	10	30		ACEERN
C=C(C)CC(F)(CO)CO	585142682	346754293	/nfs/dbraw/zinc/75/42/93/346754293.db2.gz	YFHBECIXFOCULR-UHFFFAOYSA-N	0	0	148.177	0.646	10	30		ACEERN
CC(=O)c1cnn(CCC#N)c1	585142883	346754648	/nfs/dbraw/zinc/75/46/48/346754648.db2.gz	GZHARFSNJPAROV-UHFFFAOYSA-N	0	0	163.180	0.999	10	30		ACEERN
C#Cc1cnn(CCC(=O)OCC)c1	585142877	346754672	/nfs/dbraw/zinc/75/46/72/346754672.db2.gz	GVRPQMNLKRHSEE-UHFFFAOYSA-N	0	0	192.218	0.818	10	30		ACEERN
C#CCCn1cc(CCCO)cn1	585142936	346754687	/nfs/dbraw/zinc/75/46/87/346754687.db2.gz	KEMDTGSDEXTQJD-UHFFFAOYSA-N	0	0	178.235	0.831	10	30		ACEERN
N#CCn1cc(CCCO)cn1	585142869	346754703	/nfs/dbraw/zinc/75/47/03/346754703.db2.gz	KDBDIKCZUSXDPP-UHFFFAOYSA-N	0	0	165.196	0.332	10	30		ACEERN
CC#CCn1cc(CCCO)cn1	585142843	346754754	/nfs/dbraw/zinc/75/47/54/346754754.db2.gz	IWKLIAXHUYRFHD-UHFFFAOYSA-N	0	0	178.235	0.831	10	30		ACEERN
C#Cc1cnn([C@@H]2CCOC2)c1	585142848	346754776	/nfs/dbraw/zinc/75/47/76/346754776.db2.gz	FFPCJIBKBRBDNX-SECBINFHSA-N	0	0	162.192	0.826	10	30		ACEERN
C#Cc1cnn([C@H]2CCOC2)c1	585142849	346754785	/nfs/dbraw/zinc/75/47/85/346754785.db2.gz	FFPCJIBKBRBDNX-VIFPVBQESA-N	0	0	162.192	0.826	10	30		ACEERN
C#Cc1cnn(CC#CC)c1	585142750	346754899	/nfs/dbraw/zinc/75/48/99/346754899.db2.gz	DJLFPEYQCYEUQL-UHFFFAOYSA-N	0	0	144.177	0.888	10	30		ACEERN
C#Cc1cnn(CC(=O)OCC)c1	585142909	346754994	/nfs/dbraw/zinc/75/49/94/346754994.db2.gz	MPPWQRGHJADFIS-UHFFFAOYSA-N	0	0	178.191	0.428	10	30		ACEERN
C=CCn1cc(CCCO)cn1	585142955	346755259	/nfs/dbraw/zinc/75/52/59/346755259.db2.gz	QYQFRAZTFLSNMI-UHFFFAOYSA-N	0	0	166.224	0.994	10	30		ACEERN
C#CCn1cc(C#C)cn1	585142961	346755281	/nfs/dbraw/zinc/75/52/81/346755281.db2.gz	RXYODAPVQYJHLJ-UHFFFAOYSA-N	0	0	130.150	0.498	10	30		ACEERN
COC(=O)C#Cc1nc(C)cc(C)n1	585143518	346755637	/nfs/dbraw/zinc/75/56/37/346755637.db2.gz	AXAAMOQISGSRBP-UHFFFAOYSA-N	0	0	190.202	0.618	10	30		ACEERN
C[C@@H](O)C#Cc1ncccc1F	585143546	346755631	/nfs/dbraw/zinc/75/56/31/346755631.db2.gz	BYHSQDWWFHCYJV-SSDOTTSWSA-N	0	0	165.167	0.953	10	30		ACEERN
CCOC(=O)C#Cc1ccc(N)cn1	585143542	346755790	/nfs/dbraw/zinc/75/57/90/346755790.db2.gz	BVRWZRBJAWDVGC-UHFFFAOYSA-N	0	0	190.202	0.578	10	30		ACEERN
CCOC(=O)C#Cc1ncccn1	585143612	346755743	/nfs/dbraw/zinc/75/57/43/346755743.db2.gz	CVSPVQPNQJVOOQ-UHFFFAOYSA-N	0	0	176.175	0.391	10	30		ACEERN
Cc1ccc(C#C[C@@H](C)O)nn1	585143616	346755749	/nfs/dbraw/zinc/75/57/49/346755749.db2.gz	CYYDPCMHPVRLFS-MRVPVSSYSA-N	0	0	162.192	0.517	10	30		ACEERN
COC(=O)C#Cc1nc(C)ns1	585143627	346755755	/nfs/dbraw/zinc/75/57/55/346755755.db2.gz	DJFPIUMBENBXEW-UHFFFAOYSA-N	0	0	182.204	0.371	10	30		ACEERN
C[C@H](O)C#Cc1cnn(C)c1	585143592	346755762	/nfs/dbraw/zinc/75/57/62/346755762.db2.gz	CODGTTSSZVKFOH-ZETCQYMHSA-N	0	0	150.181	0.152	10	30		ACEERN
C[C@H](O)C#Cc1ncccc1F	585143553	346755764	/nfs/dbraw/zinc/75/57/64/346755764.db2.gz	BYHSQDWWFHCYJV-ZETCQYMHSA-N	0	0	165.167	0.953	10	30		ACEERN
C[C@@H](O)C#Cc1cnn(C)c1	585143590	346755767	/nfs/dbraw/zinc/75/57/67/346755767.db2.gz	CODGTTSSZVKFOH-SSDOTTSWSA-N	0	0	150.181	0.152	10	30		ACEERN
Cc1ccc(C#C[C@H](C)O)nn1	585143618	346755800	/nfs/dbraw/zinc/75/58/00/346755800.db2.gz	CYYDPCMHPVRLFS-QMMMGPOBSA-N	0	0	162.192	0.517	10	30		ACEERN
CCOC(=O)C#Cc1cc(N)ccn1	585143681	346756168	/nfs/dbraw/zinc/75/61/68/346756168.db2.gz	GIDLHHLFAQEXPL-UHFFFAOYSA-N	0	0	190.202	0.578	10	30		ACEERN
C[C@H](O)C#Cc1ccc2nccn2n1	585143885	346756499	/nfs/dbraw/zinc/75/64/99/346756499.db2.gz	RMHWGZFSUGFJBV-QMMMGPOBSA-N	0	0	187.202	0.462	10	30		ACEERN
C[C@@H](O)C#Cc1ccc2nccn2n1	585143884	346756508	/nfs/dbraw/zinc/75/65/08/346756508.db2.gz	RMHWGZFSUGFJBV-MRVPVSSYSA-N	0	0	187.202	0.462	10	30		ACEERN
COC(=O)C#Cc1ccc(C#N)cn1	585143836	346756509	/nfs/dbraw/zinc/75/65/09/346756509.db2.gz	PIPKNRISODQALD-UHFFFAOYSA-N	0	0	186.170	0.478	10	30		ACEERN
COC(=O)C#Cc1ccc(N)cn1	585143853	346756512	/nfs/dbraw/zinc/75/65/12/346756512.db2.gz	QIGDWUUDHAPPGF-UHFFFAOYSA-N	0	0	176.175	0.188	10	30		ACEERN
C[C@H](O)C#Cc1cc2c(nn1)CCC2	585143845	346756539	/nfs/dbraw/zinc/75/65/39/346756539.db2.gz	PWRIRXRCJMOPLZ-QMMMGPOBSA-N	0	0	188.230	0.698	10	30		ACEERN
C[C@@H](O)C#Cc1cc2c(nn1)CCC2	585143844	346756556	/nfs/dbraw/zinc/75/65/56/346756556.db2.gz	PWRIRXRCJMOPLZ-MRVPVSSYSA-N	0	0	188.230	0.698	10	30		ACEERN
N#Cc1ncc(C#CCCO)cn1	585144082	346757195	/nfs/dbraw/zinc/75/71/95/346757195.db2.gz	BMWQCJBAXRVHAK-UHFFFAOYSA-N	0	0	173.175	0.082	10	30		ACEERN
CCOC(=O)C#Cc1ccnc(C)n1	585143994	346757116	/nfs/dbraw/zinc/75/71/16/346757116.db2.gz	YAOOCGQGUCDBPX-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
Cc1cncc(C#C[C@H](C)O)n1	585144007	346757125	/nfs/dbraw/zinc/75/71/25/346757125.db2.gz	YXIGUCBPHLZHJU-QMMMGPOBSA-N	0	0	162.192	0.517	10	30		ACEERN
Cc1cc(C#C[C@@H](C)O)ncn1	585144138	346757173	/nfs/dbraw/zinc/75/71/73/346757173.db2.gz	CROULRGRTQBAHA-MRVPVSSYSA-N	0	0	162.192	0.517	10	30		ACEERN
Cc1cc(C#C[C@H](C)O)ncn1	585144139	346757190	/nfs/dbraw/zinc/75/71/90/346757190.db2.gz	CROULRGRTQBAHA-QMMMGPOBSA-N	0	0	162.192	0.517	10	30		ACEERN
OCCC#Cc1ncc(F)cn1	585144054	346757231	/nfs/dbraw/zinc/75/72/31/346757231.db2.gz	ASZFAFSDUIELNN-UHFFFAOYSA-N	0	0	166.155	0.350	10	30		ACEERN
CCOC(=O)C#Cc1nnc(C)s1	585144026	346757234	/nfs/dbraw/zinc/75/72/34/346757234.db2.gz	ZYPMMHVDEYHHOY-UHFFFAOYSA-N	0	0	196.231	0.761	10	30		ACEERN
COC(=O)C#Cc1nccnc1C	585144027	346757237	/nfs/dbraw/zinc/75/72/37/346757237.db2.gz	ZZUFMMJHTLZVMK-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
N#Cc1cccc(C#CCCO)n1	585144048	346757238	/nfs/dbraw/zinc/75/72/38/346757238.db2.gz	APCKMRTWVAQAFR-UHFFFAOYSA-N	0	0	172.187	0.687	10	30		ACEERN
Cc1nccnc1C#CCCO	585144060	346757252	/nfs/dbraw/zinc/75/72/52/346757252.db2.gz	BDWRTFHPDIJJRD-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
Cc1cncc(C#C[C@@H](C)O)n1	585144006	346757269	/nfs/dbraw/zinc/75/72/69/346757269.db2.gz	YXIGUCBPHLZHJU-MRVPVSSYSA-N	0	0	162.192	0.517	10	30		ACEERN
C#Cc1ccc(C(=O)OC)nn1	585144045	346757300	/nfs/dbraw/zinc/75/73/00/346757300.db2.gz	ACQCOHCCLWHPIQ-UHFFFAOYSA-N	0	0	162.148	0.245	10	30		ACEERN
Cn1cncc1C#CCCO	585144300	346757616	/nfs/dbraw/zinc/75/76/16/346757616.db2.gz	JURYZAFIZNLCRP-UHFFFAOYSA-N	0	0	150.181	0.154	10	30		ACEERN
Cc1nccc(C#CCCO)n1	585144515	346757626	/nfs/dbraw/zinc/75/76/26/346757626.db2.gz	QSTBWYKNWXCDQO-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
C[C@H](O)C#Cc1ncnc2[nH]ccc12	585144478	346757744	/nfs/dbraw/zinc/75/77/44/346757744.db2.gz	QLHGQCWBDYQROI-ZETCQYMHSA-N	0	0	187.202	0.642	10	30		ACEERN
C#Cc1ccc2nccn2n1	585144281	346757636	/nfs/dbraw/zinc/75/76/36/346757636.db2.gz	KGFABDRFAUBCQX-UHFFFAOYSA-N	0	0	143.149	0.711	10	30		ACEERN
C[C@@H](O)C#Cc1ncnc2[nH]ccc12	585144477	346757645	/nfs/dbraw/zinc/75/76/45/346757645.db2.gz	QLHGQCWBDYQROI-SSDOTTSWSA-N	0	0	187.202	0.642	10	30		ACEERN
C#Cc1nncs1	585144464	346757664	/nfs/dbraw/zinc/75/76/64/346757664.db2.gz	PNNOBPCYWVPIAC-UHFFFAOYSA-N	0	0	110.141	0.519	10	30		ACEERN
C[C@H](O)C#Cc1ncccn1	585144233	346757770	/nfs/dbraw/zinc/75/77/70/346757770.db2.gz	GIJYSHVLJGJEPB-ZETCQYMHSA-N	0	0	148.165	0.209	10	30		ACEERN
Cc1ccc(C#CCCO)nn1	585144301	346757709	/nfs/dbraw/zinc/75/77/09/346757709.db2.gz	JYFQJBGHWTUJSK-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
OCCC#Cc1nncs1	585144456	346757720	/nfs/dbraw/zinc/75/77/20/346757720.db2.gz	PJGURJAYPUTAEN-UHFFFAOYSA-N	0	0	154.194	0.272	10	30		ACEERN
Cc1cc(C)nc(C#C[C@@H](C)O)n1	585144335	346757749	/nfs/dbraw/zinc/75/77/49/346757749.db2.gz	LNEKXXVSTGSVSN-SECBINFHSA-N	0	0	176.219	0.826	10	30		ACEERN
C#Cc1cc(N(C)C)ncn1	585144345	346757753	/nfs/dbraw/zinc/75/77/53/346757753.db2.gz	KUMKOJUYXKPWPV-UHFFFAOYSA-N	0	0	147.181	0.524	10	30		ACEERN
C[C@H](O)C#Cc1cncnc1	585144291	346757757	/nfs/dbraw/zinc/75/77/57/346757757.db2.gz	JBHPRTLVWUQVSJ-ZETCQYMHSA-N	0	0	148.165	0.209	10	30		ACEERN
Cc1cc(C#C[C@H](C)O)nc(C)n1	585144379	346757764	/nfs/dbraw/zinc/75/77/64/346757764.db2.gz	MSFRMSGDWBXEQM-QMMMGPOBSA-N	0	0	176.219	0.826	10	30		ACEERN
CCc1ncnc(C#C[C@H](C)O)c1F	585144420	346757778	/nfs/dbraw/zinc/75/77/78/346757778.db2.gz	OATXQIKBASPLCX-ZETCQYMHSA-N	0	0	194.209	0.910	10	30		ACEERN
C[C@@H](O)C#Cc1ncc(F)cn1	585144366	346757781	/nfs/dbraw/zinc/75/77/81/346757781.db2.gz	MLCUTCZCSQTDGL-ZCFIWIBFSA-N	0	0	166.155	0.348	10	30		ACEERN
O=Cc1cccnc1C#CCCO	585144242	346757784	/nfs/dbraw/zinc/75/77/84/346757784.db2.gz	GUXFBKHPOIDCLR-UHFFFAOYSA-N	0	0	175.187	0.628	10	30		ACEERN
C[C@@H](O)C#Cc1cnc(C#N)nc1	585144400	346757805	/nfs/dbraw/zinc/75/78/05/346757805.db2.gz	NBEJDXZWULJKOT-SSDOTTSWSA-N	0	0	173.175	0.081	10	30		ACEERN
C[C@H](O)C#Cc1cnc(C#N)nc1	585144401	346757807	/nfs/dbraw/zinc/75/78/07/346757807.db2.gz	NBEJDXZWULJKOT-ZETCQYMHSA-N	0	0	173.175	0.081	10	30		ACEERN
C[C@@H](O)C#Cc1nccs1	585144325	346757827	/nfs/dbraw/zinc/75/78/27/346757827.db2.gz	LFNCKNOGTZKPEG-ZCFIWIBFSA-N	0	0	153.206	0.875	10	30		ACEERN
Cc1cc(C)nc(C#CCCO)n1	585144367	346757830	/nfs/dbraw/zinc/75/78/30/346757830.db2.gz	MLOBSGHCELXUON-UHFFFAOYSA-N	0	0	176.219	0.827	10	30		ACEERN
Cc1cc(C)nc(C#C[C@H](C)O)n1	585144336	346757836	/nfs/dbraw/zinc/75/78/36/346757836.db2.gz	LNEKXXVSTGSVSN-VIFPVBQESA-N	0	0	176.219	0.826	10	30		ACEERN
Cc1nccc(C#C[C@H](C)O)n1	585144317	346757840	/nfs/dbraw/zinc/75/78/40/346757840.db2.gz	KRIGVLHBMHUABX-ZETCQYMHSA-N	0	0	162.192	0.517	10	30		ACEERN
Cc1ncnc(C#CCCO)c1C	585144326	346757848	/nfs/dbraw/zinc/75/78/48/346757848.db2.gz	LIOAGEVOUBQVHG-UHFFFAOYSA-N	0	0	176.219	0.827	10	30		ACEERN
N#Cc1ccnc(C#CCCO)c1	585144512	346757866	/nfs/dbraw/zinc/75/78/66/346757866.db2.gz	QPWBAFUTSIQRMC-UHFFFAOYSA-N	0	0	172.187	0.687	10	30		ACEERN
N#Cc1nccnc1C#CCCO	585144459	346757879	/nfs/dbraw/zinc/75/78/79/346757879.db2.gz	PUZKVTCTDQIVHR-UHFFFAOYSA-N	0	0	173.175	0.082	10	30		ACEERN
Cc1ccnc(C#CCCO)n1	585144310	346757883	/nfs/dbraw/zinc/75/78/83/346757883.db2.gz	KKAHJNSXNXZLIW-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
C[C@@H](O)C#Cc1cncnc1	585144290	346757886	/nfs/dbraw/zinc/75/78/86/346757886.db2.gz	JBHPRTLVWUQVSJ-SSDOTTSWSA-N	0	0	148.165	0.209	10	30		ACEERN
Cc1nsc(C#CCCO)n1	585144457	346757904	/nfs/dbraw/zinc/75/79/04/346757904.db2.gz	PNUHFVQUXPMKHE-UHFFFAOYSA-N	0	0	168.221	0.580	10	30		ACEERN
Cc1cncc(C#CCCO)n1	585144337	346757917	/nfs/dbraw/zinc/75/79/17/346757917.db2.gz	LPGMTUXRQKSEHJ-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
OCCC#Cc1ncnc2[nH]ccc12	585144406	346757921	/nfs/dbraw/zinc/75/79/21/346757921.db2.gz	NDLBOMOENFPHQD-UHFFFAOYSA-N	0	0	187.202	0.643	10	30		ACEERN
OCCC#Cc1cc2c(nn1)CCC2	585144262	346757925	/nfs/dbraw/zinc/75/79/25/346757925.db2.gz	HEMSIBVSJJYYCY-UHFFFAOYSA-N	0	0	188.230	0.699	10	30		ACEERN
CCc1ncnc(C#C[C@@H](C)O)c1F	585144418	346757944	/nfs/dbraw/zinc/75/79/44/346757944.db2.gz	OATXQIKBASPLCX-SSDOTTSWSA-N	0	0	194.209	0.910	10	30		ACEERN
C#Cc1nccn2nccc12	585144510	346757952	/nfs/dbraw/zinc/75/79/52/346757952.db2.gz	UGGKROPOOHKXOM-UHFFFAOYSA-N	0	0	143.149	0.711	10	30		ACEERN
OCCC#Cc1ncccc1F	585144293	346757971	/nfs/dbraw/zinc/75/79/71/346757971.db2.gz	JGLXNQGGSNXEMM-UHFFFAOYSA-N	0	0	165.167	0.955	10	30		ACEERN
Cc1nccc(C#C[C@@H](C)O)n1	585144316	346757984	/nfs/dbraw/zinc/75/79/84/346757984.db2.gz	KRIGVLHBMHUABX-SSDOTTSWSA-N	0	0	162.192	0.517	10	30		ACEERN
Cc1cc(C#C[C@@H](C)O)nc(C)n1	585144378	346757996	/nfs/dbraw/zinc/75/79/96/346757996.db2.gz	MSFRMSGDWBXEQM-MRVPVSSYSA-N	0	0	176.219	0.826	10	30		ACEERN
COC(=O)C#Cc1ccc(C=O)cn1	585144433	346758008	/nfs/dbraw/zinc/75/80/08/346758008.db2.gz	OXDNVJASPRQSHY-UHFFFAOYSA-N	0	0	189.170	0.419	10	30		ACEERN
C[C@H](O)C#Cc1nccs1	585144324	346758016	/nfs/dbraw/zinc/75/80/16/346758016.db2.gz	LFNCKNOGTZKPEG-LURJTMIESA-N	0	0	153.206	0.875	10	30		ACEERN
C[C@H](O)C#Cc1ncc(F)cn1	585144365	346758020	/nfs/dbraw/zinc/75/80/20/346758020.db2.gz	MLCUTCZCSQTDGL-LURJTMIESA-N	0	0	166.155	0.348	10	30		ACEERN
COc1ccnc(C#CCCO)n1	585144327	346758029	/nfs/dbraw/zinc/75/80/29/346758029.db2.gz	LITWACAACRDSRC-UHFFFAOYSA-N	0	0	178.191	0.219	10	30		ACEERN
Cc1cc(C#CCCO)ncn1	585144429	346758033	/nfs/dbraw/zinc/75/80/33/346758033.db2.gz	OEOAKOHMOIXPNH-UHFFFAOYSA-N	0	0	162.192	0.519	10	30		ACEERN
C[C@@H](O)C#Cc1ccc(C=O)cn1	585144609	346758309	/nfs/dbraw/zinc/75/83/09/346758309.db2.gz	VMXHKVPTNKTVLN-MRVPVSSYSA-N	0	0	175.187	0.626	10	30		ACEERN
Cc1ncnc(C#C[C@@H](C)O)c1C	585144571	346758315	/nfs/dbraw/zinc/75/83/15/346758315.db2.gz	SZEBRWIBRWRIAF-SSDOTTSWSA-N	0	0	176.219	0.826	10	30		ACEERN
C#Cc1nc(C)ns1	585144616	346758324	/nfs/dbraw/zinc/75/83/24/346758324.db2.gz	XTVZKBNBPGMKLQ-UHFFFAOYSA-N	0	0	124.168	0.828	10	30		ACEERN
C[C@@H](O)C#Cc1ncccc1C=O	585144647	346758327	/nfs/dbraw/zinc/75/83/27/346758327.db2.gz	WQMDBQVNOWAHEJ-MRVPVSSYSA-N	0	0	175.187	0.626	10	30		ACEERN
O=Cc1ccc(C#CCCO)nc1	585144627	346758336	/nfs/dbraw/zinc/75/83/36/346758336.db2.gz	VULTUBFBAMNPAC-UHFFFAOYSA-N	0	0	175.187	0.628	10	30		ACEERN
C[C@H](O)C#Cc1ccc(C=O)cn1	585144614	346758340	/nfs/dbraw/zinc/75/83/40/346758340.db2.gz	VMXHKVPTNKTVLN-QMMMGPOBSA-N	0	0	175.187	0.626	10	30		ACEERN
CCc1cc(C#C[C@@H](C)O)ncn1	585144595	346758355	/nfs/dbraw/zinc/75/83/55/346758355.db2.gz	VBIZYPRQNNUESR-MRVPVSSYSA-N	0	0	176.219	0.771	10	30		ACEERN
Cc1ncnc(C#C[C@H](C)O)c1C	585144572	346758358	/nfs/dbraw/zinc/75/83/58/346758358.db2.gz	SZEBRWIBRWRIAF-ZETCQYMHSA-N	0	0	176.219	0.826	10	30		ACEERN
CCc1cc(C#C[C@H](C)O)ncn1	585144596	346758376	/nfs/dbraw/zinc/75/83/76/346758376.db2.gz	VBIZYPRQNNUESR-QMMMGPOBSA-N	0	0	176.219	0.771	10	30		ACEERN
Cc1nnc(C#CCCO)s1	585144653	346758388	/nfs/dbraw/zinc/75/83/88/346758388.db2.gz	WWOKHKINBOVEJD-UHFFFAOYSA-N	0	0	168.221	0.580	10	30		ACEERN
OCCC#Cc1ccc(F)cn1	585144555	346758392	/nfs/dbraw/zinc/75/83/92/346758392.db2.gz	SAYMWJAKQKNOEJ-UHFFFAOYSA-N	0	0	165.167	0.955	10	30		ACEERN
C[C@@H](O)C#Cc1cc(N(C)C)ncn1	585144654	346758406	/nfs/dbraw/zinc/75/84/06/346758406.db2.gz	WXHRXPLDCJTXHY-MRVPVSSYSA-N	0	0	191.234	0.275	10	30		ACEERN
C[C@H](O)C#Cc1cc(N(C)C)ncn1	585144661	346758432	/nfs/dbraw/zinc/75/84/32/346758432.db2.gz	WXHRXPLDCJTXHY-QMMMGPOBSA-N	0	0	191.234	0.275	10	30		ACEERN
C[C@H](O)C#Cc1ncccc1C=O	585144648	346758452	/nfs/dbraw/zinc/75/84/52/346758452.db2.gz	WQMDBQVNOWAHEJ-QMMMGPOBSA-N	0	0	175.187	0.626	10	30		ACEERN
CCc1cc(C#CCCO)ncn1	585144580	346758455	/nfs/dbraw/zinc/75/84/55/346758455.db2.gz	TXWOLWAHCMUZRN-UHFFFAOYSA-N	0	0	176.219	0.773	10	30		ACEERN
CN(C)c1cc(C#CCCO)ncn1	585144671	346758469	/nfs/dbraw/zinc/75/84/69/346758469.db2.gz	XTUBRKNYRFQODV-UHFFFAOYSA-N	0	0	191.234	0.277	10	30		ACEERN
Cc1ncnc(C#CCO)c1C	585144779	346758925	/nfs/dbraw/zinc/75/89/25/346758925.db2.gz	DUSXJFNKDQZCMB-UHFFFAOYSA-N	0	0	162.192	0.437	10	30		ACEERN
Cc1nnc(C#CCO)s1	585144827	346758842	/nfs/dbraw/zinc/75/88/42/346758842.db2.gz	IHKKAUKHUUSETH-UHFFFAOYSA-N	0	0	154.194	0.190	10	30		ACEERN
Cc1cc(C#CC(C)(C)O)ncn1	585144843	346758847	/nfs/dbraw/zinc/75/88/47/346758847.db2.gz	JCSNSSCWCRTOBE-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
CCc1ncnc(C#CCO)c1F	585144820	346758879	/nfs/dbraw/zinc/75/88/79/346758879.db2.gz	HVZVZOYGECQDQQ-UHFFFAOYSA-N	0	0	180.182	0.522	10	30		ACEERN
Cc1cc(C#CCO)ncn1	585144818	346758886	/nfs/dbraw/zinc/75/88/86/346758886.db2.gz	HPWDZUKDHBXVDL-UHFFFAOYSA-N	0	0	148.165	0.129	10	30		ACEERN
OCC#Cc1ccnc(C2CC2)n1	585144846	346758902	/nfs/dbraw/zinc/75/89/02/346758902.db2.gz	JFJJXONOYBKIHI-UHFFFAOYSA-N	0	0	174.203	0.698	10	30		ACEERN
N#Cc1cccc(C#CCO)n1	585144765	346758913	/nfs/dbraw/zinc/75/89/13/346758913.db2.gz	CUYKYFDUFANRED-UHFFFAOYSA-N	0	0	158.160	0.297	10	30		ACEERN
Cc1nccnc1C#CCCCO	585144839	346758922	/nfs/dbraw/zinc/75/89/22/346758922.db2.gz	IVXUSWYZVPJMTJ-UHFFFAOYSA-N	0	0	176.219	0.909	10	30		ACEERN
Nc1ccc(C#CCO)nc1	585144831	346758930	/nfs/dbraw/zinc/75/89/30/346758930.db2.gz	IKUWWCRTSNYMGP-UHFFFAOYSA-N	0	0	148.165	0.008	10	30		ACEERN
Cc1cc(C#CCCCO)ncn1	585144838	346758937	/nfs/dbraw/zinc/75/89/37/346758937.db2.gz	ISZSFCNBVARTTD-UHFFFAOYSA-N	0	0	176.219	0.909	10	30		ACEERN
N#Cc1cccnc1C#CCO	585144830	346758957	/nfs/dbraw/zinc/75/89/57/346758957.db2.gz	IJSQTBXLNRKOBO-UHFFFAOYSA-N	0	0	158.160	0.297	10	30		ACEERN
Cc1nccc(C#CCO)n1	585144767	346758968	/nfs/dbraw/zinc/75/89/68/346758968.db2.gz	CVPVEKSBIJUUPC-UHFFFAOYSA-N	0	0	148.165	0.129	10	30		ACEERN
COc1ccnc(C#CCCCO)n1	585144782	346758971	/nfs/dbraw/zinc/75/89/71/346758971.db2.gz	DZLXCQZIBSRBTL-UHFFFAOYSA-N	0	0	192.218	0.609	10	30		ACEERN
Cn1cncc1C#CC(C)(C)O	585144844	346758979	/nfs/dbraw/zinc/75/89/79/346758979.db2.gz	JCUACHXOBUCOBO-UHFFFAOYSA-N	0	0	164.208	0.543	10	30		ACEERN
CCc1cc(C#CCO)ncn1	585144761	346758994	/nfs/dbraw/zinc/75/89/94/346758994.db2.gz	CMGIIXYHEPLVAM-UHFFFAOYSA-N	0	0	162.192	0.383	10	30		ACEERN
Cc1ccnc(C#CC(C)(C)O)n1	585144845	346759034	/nfs/dbraw/zinc/75/90/34/346759034.db2.gz	JDNRPGHDVYVUIQ-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
[NH3+]CC#Cc1ncccc1C(=O)[O-]	585144847	346759040	/nfs/dbraw/zinc/75/90/40/346759040.db2.gz	JFPNESVYGKDBJQ-UHFFFAOYSA-N	0	0	176.175	0.090	10	30		ACEERN
OCC#Cc1cc(C2CC2)ncn1	585144793	346759071	/nfs/dbraw/zinc/75/90/71/346759071.db2.gz	GDTIODJFPAEUBO-UHFFFAOYSA-N	0	0	174.203	0.698	10	30		ACEERN
Cc1cc(C#CCO)ncc1F	585144805	346759077	/nfs/dbraw/zinc/75/90/77/346759077.db2.gz	GTOSFAMFCOTVHW-UHFFFAOYSA-N	0	0	165.167	0.873	10	30		ACEERN
Cc1cncc(C#CCCCO)n1	585144967	346759312	/nfs/dbraw/zinc/75/93/12/346759312.db2.gz	QEVQJXZARXKZTP-UHFFFAOYSA-N	0	0	176.219	0.909	10	30		ACEERN
CCc1cnc(C#CCO)nc1	585144997	346759331	/nfs/dbraw/zinc/75/93/31/346759331.db2.gz	RMWDRUOTSPXLFK-UHFFFAOYSA-N	0	0	162.192	0.383	10	30		ACEERN
Cc1cncc(C#CCO)n1	585144989	346759336	/nfs/dbraw/zinc/75/93/36/346759336.db2.gz	RJIZOWYLLYHGEM-UHFFFAOYSA-N	0	0	148.165	0.129	10	30		ACEERN
O=Cc1cc(F)ccc1C#CCO	585144969	346759341	/nfs/dbraw/zinc/75/93/41/346759341.db2.gz	QGTVLKZBJOIHLJ-UHFFFAOYSA-N	0	0	178.162	0.982	10	30		ACEERN
OCC#Cc1ccc(C2CC2)nn1	585145007	346759356	/nfs/dbraw/zinc/75/93/56/346759356.db2.gz	RYTDBZMQUPTEOL-UHFFFAOYSA-N	0	0	174.203	0.698	10	30		ACEERN
COCC#Cc1ccc(C#N)cn1	585145002	346759373	/nfs/dbraw/zinc/75/93/73/346759373.db2.gz	BRLNQRKJYYVEKF-UHFFFAOYSA-N	0	0	172.187	0.951	10	30		ACEERN
Cc1nccc(C#CC(C)(C)O)n1	585144954	346759383	/nfs/dbraw/zinc/75/93/83/346759383.db2.gz	OSVPSSRCMHPXDF-UHFFFAOYSA-N	0	0	176.219	0.907	10	30		ACEERN
Cc1cc(F)cnc1C#CCO	585145011	346759401	/nfs/dbraw/zinc/75/94/01/346759401.db2.gz	SCORSFXCWHNFHO-UHFFFAOYSA-N	0	0	165.167	0.873	10	30		ACEERN
Cc1nccnc1C#CCO	585145012	346759424	/nfs/dbraw/zinc/75/94/24/346759424.db2.gz	SDOOPDDESHQARW-UHFFFAOYSA-N	0	0	148.165	0.129	10	30		ACEERN
COCC#Cc1cnn(C)c1	585144999	346759511	/nfs/dbraw/zinc/75/95/11/346759511.db2.gz	BQQNRTJUNXGBFO-UHFFFAOYSA-N	0	0	150.181	0.418	10	30		ACEERN
OCC#Cc1ccc(F)cn1	585144992	346759515	/nfs/dbraw/zinc/75/95/15/346759515.db2.gz	RMBTZPHAVNWJKE-UHFFFAOYSA-N	0	0	151.140	0.565	10	30		ACEERN
N#Cc1ccc(C#CCO)nc1	585144961	346759520	/nfs/dbraw/zinc/75/95/20/346759520.db2.gz	PJUCDZMFRNLENH-UHFFFAOYSA-N	0	0	158.160	0.297	10	30		ACEERN
OCCCC#Cc1nncs1	585144998	346759550	/nfs/dbraw/zinc/75/95/50/346759550.db2.gz	RMZKGBLOWJGGIO-UHFFFAOYSA-N	0	0	168.221	0.662	10	30		ACEERN
Cc1ccc(C#CCCCO)nn1	585145017	346759563	/nfs/dbraw/zinc/75/95/63/346759563.db2.gz	SRVSBCAJFVIFSR-UHFFFAOYSA-N	0	0	176.219	0.909	10	30		ACEERN
Cc1cnc(C#CCO)c(F)c1	585144927	346759569	/nfs/dbraw/zinc/75/95/69/346759569.db2.gz	NSXXDKSYSIMQOY-UHFFFAOYSA-N	0	0	165.167	0.873	10	30		ACEERN
Cc1nnc(C#CCCCO)s1	585144947	346759590	/nfs/dbraw/zinc/75/95/90/346759590.db2.gz	OHPJJBXCSGVWTL-UHFFFAOYSA-N	0	0	182.248	0.971	10	30		ACEERN
C(#Cc1cn[nH]c1)Cn1cccn1	585145357	346760083	/nfs/dbraw/zinc/76/00/83/346760083.db2.gz	OZGOSIHDCONEEN-UHFFFAOYSA-N	0	0	172.191	0.658	10	30		ACEERN
COCC#Cc1nnc(C)s1	585145340	346760100	/nfs/dbraw/zinc/76/01/00/346760100.db2.gz	OFFBNVPKWSCCOI-UHFFFAOYSA-N	0	0	168.221	0.844	10	30		ACEERN
Cn1cc(C#CCn2ccnc2)cn1	585145421	346760126	/nfs/dbraw/zinc/76/01/26/346760126.db2.gz	SZJDWEGBVUMENW-UHFFFAOYSA-N	0	0	186.218	0.668	10	30		ACEERN
COCC#Cc1ccc(N)cn1	585145352	346760151	/nfs/dbraw/zinc/76/01/51/346760151.db2.gz	OWTMHVIPIOHTKT-UHFFFAOYSA-N	0	0	162.192	0.662	10	30		ACEERN
Nc1ccc(C#CCn2ccnc2)nc1	585145412	346760174	/nfs/dbraw/zinc/76/01/74/346760174.db2.gz	SBOBTRDQFAHRMH-UHFFFAOYSA-N	0	0	198.229	0.912	10	30		ACEERN
C(#Cc1cncnc1)Cn1ccnc1	585145393	346760185	/nfs/dbraw/zinc/76/01/85/346760185.db2.gz	QOJDPNTZPLEDBS-UHFFFAOYSA-N	0	0	184.202	0.725	10	30		ACEERN
Nc1ccnc(C#CCn2cccn2)c1	585145417	346760192	/nfs/dbraw/zinc/76/01/92/346760192.db2.gz	SQYWNRQCQNFEQB-UHFFFAOYSA-N	0	0	198.229	0.912	10	30		ACEERN
Cn1cncc1C#CCn1cccn1	585145351	346760196	/nfs/dbraw/zinc/76/01/96/346760196.db2.gz	OUVGOCJMQFKGHE-UHFFFAOYSA-N	0	0	186.218	0.668	10	30		ACEERN
Nc1ccc(C#CCn2cccn2)nc1	585145394	346760213	/nfs/dbraw/zinc/76/02/13/346760213.db2.gz	QPWCKSVJKPIEGS-UHFFFAOYSA-N	0	0	198.229	0.912	10	30		ACEERN
C(#Cc1cnccn1)Cn1cccn1	585145360	346760228	/nfs/dbraw/zinc/76/02/28/346760228.db2.gz	PBGNYFQZURKJTR-UHFFFAOYSA-N	0	0	184.202	0.725	10	30		ACEERN
N#CCC(=O)N[C@@H]1CC12CC2	591794844	346822430	/nfs/dbraw/zinc/82/24/30/346822430.db2.gz	KWJFDEHVXOGPHM-ZCFIWIBFSA-N	0	0	150.181	0.569	10	30		ACEERN
Cc1ncc(Cn2ccnc2C#N)cn1	586194154	346762851	/nfs/dbraw/zinc/76/28/51/346762851.db2.gz	LSNLNXXPMOHYNX-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
Cc1ncc(Cn2cc(C#N)cn2)cn1	586194149	346762934	/nfs/dbraw/zinc/76/29/34/346762934.db2.gz	BFAPEMILQPBNIB-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)N1CC(CO)C1	586806869	346763455	/nfs/dbraw/zinc/76/34/55/346763455.db2.gz	QAOPHXHLLHCQNG-JTQLQIEISA-N	0	0	196.250	0.377	10	30		ACEERN
N#CCC(=O)NC1(CCO)CCCC1	586873111	346763475	/nfs/dbraw/zinc/76/34/75/346763475.db2.gz	MICGXCDRTDNHCZ-UHFFFAOYSA-N	0	0	196.250	0.711	10	30		ACEERN
N#CCN1CCO[C@@]2(CCCOC2)C1	586772806	346763491	/nfs/dbraw/zinc/76/34/91/346763491.db2.gz	CUEIHLPHNIBNMZ-JTQLQIEISA-N	0	0	196.250	0.391	10	30		ACEERN
CC[C@](C)(C#N)C(=O)N1CC(CO)C1	586806873	346763529	/nfs/dbraw/zinc/76/35/29/346763529.db2.gz	QAOPHXHLLHCQNG-SNVBAGLBSA-N	0	0	196.250	0.377	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCn2nccc21	586840136	346763678	/nfs/dbraw/zinc/76/36/78/346763678.db2.gz	FJABADPPKBRZOU-ZETCQYMHSA-N	0	0	190.206	0.389	10	30		ACEERN
N#CCN1CCO[C@]2(CCCOC2)C1	586772807	346763945	/nfs/dbraw/zinc/76/39/45/346763945.db2.gz	CUEIHLPHNIBNMZ-SNVBAGLBSA-N	0	0	196.250	0.391	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCn2nccc21	586840135	346763949	/nfs/dbraw/zinc/76/39/49/346763949.db2.gz	FJABADPPKBRZOU-SSDOTTSWSA-N	0	0	190.206	0.389	10	30		ACEERN
CO[C@H]1C[C@@H](N(C)C(=O)[C@H](C)C#N)C1	586904716	346764587	/nfs/dbraw/zinc/76/45/87/346764587.db2.gz	WUNSZCFFPFDBRK-HLTSFMKQSA-N	0	0	196.250	0.782	10	30		ACEERN
CO[C@H]1C[C@@H](N(C)C(=O)[C@@H](C)C#N)C1	586904722	346764626	/nfs/dbraw/zinc/76/46/26/346764626.db2.gz	WUNSZCFFPFDBRK-XHNCKOQMSA-N	0	0	196.250	0.782	10	30		ACEERN
C=CCCC(=O)N[C@H]1CCCNC1=O	588102230	346765298	/nfs/dbraw/zinc/76/52/98/346765298.db2.gz	VIUIEWOBPGTMIN-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
C=CCN1CCOC[C@@H]1CC(=O)OC	588213145	346765695	/nfs/dbraw/zinc/76/56/95/346765695.db2.gz	HYTPUOMJUKLWNM-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCN1CCOC[C@H]1CC(=O)OC	588213144	346765715	/nfs/dbraw/zinc/76/57/15/346765715.db2.gz	HYTPUOMJUKLWNM-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCCC(=O)N[C@@H](C)C(=O)N(C)C	588214133	346765855	/nfs/dbraw/zinc/76/58/55/346765855.db2.gz	FMWRKIKLAPQHGH-QMMMGPOBSA-N	0	0	198.266	0.546	10	30		ACEERN
N#Cc1ccnc(C(=O)N2CCC2)c1	588262153	346766610	/nfs/dbraw/zinc/76/66/10/346766610.db2.gz	ROYIRPLGYFYBDJ-UHFFFAOYSA-N	0	0	187.202	0.799	10	30		ACEERN
N#Cc1nccn1C[C@H]1COCCO1	588310119	346766722	/nfs/dbraw/zinc/76/67/22/346766722.db2.gz	HZFAVKJYFDKDHY-QMMMGPOBSA-N	0	0	193.206	0.170	10	30		ACEERN
N#Cc1nccn1C[C@@H]1COCCO1	588310118	346766825	/nfs/dbraw/zinc/76/68/25/346766825.db2.gz	HZFAVKJYFDKDHY-MRVPVSSYSA-N	0	0	193.206	0.170	10	30		ACEERN
Cc1cnc(Cn2ccnc2C#N)nc1	588829778	346767174	/nfs/dbraw/zinc/76/71/74/346767174.db2.gz	ZSUFJFSPTGYAMO-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
Cc1nnnn1-c1cccc(C#N)n1	588827326	346767831	/nfs/dbraw/zinc/76/78/31/346767831.db2.gz	CMXXPZSTQFYUHY-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
CN(C#N)C(=O)c1cnccc1C#N	588970660	346768817	/nfs/dbraw/zinc/76/88/17/346768817.db2.gz	QONCWCIYJKAROK-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
N#Cc1cncn(CCCCF)c1=O	589257903	346769644	/nfs/dbraw/zinc/76/96/44/346769644.db2.gz	AGKBDQHVVWJENH-UHFFFAOYSA-N	0	0	195.197	0.865	10	30		ACEERN
COC(=O)CN(C)C(=O)CCCC#N	589687879	346770923	/nfs/dbraw/zinc/77/09/23/346770923.db2.gz	AALCQSRKHGZRAP-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
N#CCCCC(=O)N[C@H]1CCCOC1	589699625	346771516	/nfs/dbraw/zinc/77/15/16/346771516.db2.gz	CGKACYZGHHEZOD-VIFPVBQESA-N	0	0	196.250	0.975	10	30		ACEERN
N#CCCCC(=O)N[C@@H]1CCCOC1	589699624	346771630	/nfs/dbraw/zinc/77/16/30/346771630.db2.gz	CGKACYZGHHEZOD-SECBINFHSA-N	0	0	196.250	0.975	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCCC#N	589720626	346771912	/nfs/dbraw/zinc/77/19/12/346771912.db2.gz	PVRSVBWIAPPVEF-VIFPVBQESA-N	0	0	196.250	0.733	10	30		ACEERN
C[C@H](CO)[C@H](C)NC(=O)CCCC#N	589708280	346771986	/nfs/dbraw/zinc/77/19/86/346771986.db2.gz	RCPNRBQLILSVSP-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](NC(=O)CCCC#N)[C@@H](C)CO	589708282	346771997	/nfs/dbraw/zinc/77/19/97/346771997.db2.gz	RCPNRBQLILSVSP-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CO)[C@@H](C)NC(=O)CCCC#N	589708283	346772009	/nfs/dbraw/zinc/77/20/09/346772009.db2.gz	RCPNRBQLILSVSP-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
CN(C(=O)CCCC#N)[C@H]1CCOC1	589708205	346772059	/nfs/dbraw/zinc/77/20/59/346772059.db2.gz	UGVOZGJWPXZXBM-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CN(C(=O)CCCC#N)[C@@H]1CCOC1	589708204	346772085	/nfs/dbraw/zinc/77/20/85/346772085.db2.gz	UGVOZGJWPXZXBM-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@@H](CO)[C@@H](C)NC(=O)CCCC#N	589708281	346772142	/nfs/dbraw/zinc/77/21/42/346772142.db2.gz	RCPNRBQLILSVSP-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
N#CCCCC(=O)N[C@@H]1[C@H]2COC[C@H]21	589719545	346772161	/nfs/dbraw/zinc/77/21/61/346772161.db2.gz	VPWULAHSXDEEMA-MBTKJCJQSA-N	0	0	194.234	0.441	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCCC#N	589720625	346772164	/nfs/dbraw/zinc/77/21/64/346772164.db2.gz	PVRSVBWIAPPVEF-SECBINFHSA-N	0	0	196.250	0.733	10	30		ACEERN
N#CCCCC(=O)N(CC#N)CC#N	589775350	346772584	/nfs/dbraw/zinc/77/25/84/346772584.db2.gz	HXQSVJMFZTXJRD-UHFFFAOYSA-N	0	0	190.206	0.556	10	30		ACEERN
CC[C@@H](NC(=O)CCCC#N)C(N)=O	589818881	346772790	/nfs/dbraw/zinc/77/27/90/346772790.db2.gz	RGQSEBARLPIYQC-SSDOTTSWSA-N	0	0	197.238	0.060	10	30		ACEERN
CN(C#N)C(=O)c1cccc(C#N)n1	589794055	346772844	/nfs/dbraw/zinc/77/28/44/346772844.db2.gz	WCRRYKZJROAHBL-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
C[C@@H](O)C(C)(C)NC(=O)CCCC#N	589844189	346773156	/nfs/dbraw/zinc/77/31/56/346773156.db2.gz	MHFXFWIIQLEPFH-MRVPVSSYSA-N	0	0	198.266	0.956	10	30		ACEERN
CC(C)(C)C[C@@H](O)CC(=O)NCC#N	589835176	346773230	/nfs/dbraw/zinc/77/32/30/346773230.db2.gz	WEKARTRDSYBOQN-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)(C)C[C@H](O)CC(=O)NCC#N	589835173	346773320	/nfs/dbraw/zinc/77/33/20/346773320.db2.gz	WEKARTRDSYBOQN-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
Cc1cc(Cn2ccnc2C#N)ncn1	589854744	346773354	/nfs/dbraw/zinc/77/33/54/346773354.db2.gz	WIEIHTOLTQHFPK-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
C[C@@H](NC(=O)CCCC#N)C(C)(C)O	589839608	346773374	/nfs/dbraw/zinc/77/33/74/346773374.db2.gz	VMYRRCHFRISLQX-MRVPVSSYSA-N	0	0	198.266	0.956	10	30		ACEERN
CCOC1CC(C(=O)N(C)CC#N)C1	589834518	346773384	/nfs/dbraw/zinc/77/33/84/346773384.db2.gz	DLTDHDSGINVURY-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@](C)(C(=O)N(C)CC#N)C1CC1	589834548	346773412	/nfs/dbraw/zinc/77/34/12/346773412.db2.gz	HHZPDAFRAWTJBJ-JTQLQIEISA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@@](C)(C(=O)N(C)CC#N)C1CC1	589834549	346773441	/nfs/dbraw/zinc/77/34/41/346773441.db2.gz	HHZPDAFRAWTJBJ-SNVBAGLBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](O)C(C)(C)NC(=O)CCCC#N	589844190	346773444	/nfs/dbraw/zinc/77/34/44/346773444.db2.gz	MHFXFWIIQLEPFH-QMMMGPOBSA-N	0	0	198.266	0.956	10	30		ACEERN
CN(CCCCO)C(=O)CCCC#N	589849598	346773446	/nfs/dbraw/zinc/77/34/46/346773446.db2.gz	YGEDKGNXKCZHLP-UHFFFAOYSA-N	0	0	198.266	0.911	10	30		ACEERN
N#CCC(=O)N1CC2(CCCOC2)C1	589940312	346774039	/nfs/dbraw/zinc/77/40/39/346774039.db2.gz	RFDQMZUBTDJJEN-UHFFFAOYSA-N	0	0	194.234	0.539	10	30		ACEERN
C=CCN(CCC#N)[C@@H](C)C(=O)OC	590001937	346774640	/nfs/dbraw/zinc/77/46/40/346774640.db2.gz	FYEZDLVFAWAZME-VIFPVBQESA-N	0	0	196.250	0.950	10	30		ACEERN
CC(C)[C@](C)(CO)NC(=O)[C@@H](C)C#N	589969131	346774602	/nfs/dbraw/zinc/77/46/02/346774602.db2.gz	PRYMQSNTCBBCNE-WPRPVWTQSA-N	0	0	198.266	0.669	10	30		ACEERN
C=CCN(CCC#N)[C@@H]1CCNC1=O	590002400	346774685	/nfs/dbraw/zinc/77/46/85/346774685.db2.gz	YXASHZBILWYTFQ-SECBINFHSA-N	0	0	193.250	0.277	10	30		ACEERN
C=CCN(CCC#N)[C@H](C)C(=O)OC	590001934	346774734	/nfs/dbraw/zinc/77/47/34/346774734.db2.gz	FYEZDLVFAWAZME-SECBINFHSA-N	0	0	196.250	0.950	10	30		ACEERN
C=CCN(CCC#N)[C@H]1CCNC1=O	590002401	346774763	/nfs/dbraw/zinc/77/47/63/346774763.db2.gz	YXASHZBILWYTFQ-VIFPVBQESA-N	0	0	193.250	0.277	10	30		ACEERN
Cc1cc(Cn2cc(C#N)cn2)ncn1	589968953	346774770	/nfs/dbraw/zinc/77/47/70/346774770.db2.gz	XVKPCMYXMHAOAJ-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
CC(C)[C@](C)(CO)NC(=O)[C@H](C)C#N	589969128	346774774	/nfs/dbraw/zinc/77/47/74/346774774.db2.gz	PRYMQSNTCBBCNE-SCZZXKLOSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)[C@@](C)(CO)NC(=O)[C@@H](C)C#N	589969129	346774813	/nfs/dbraw/zinc/77/48/13/346774813.db2.gz	PRYMQSNTCBBCNE-WCBMZHEXSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)[C@@](C)(CO)NC(=O)[C@H](C)C#N	589969126	346774895	/nfs/dbraw/zinc/77/48/95/346774895.db2.gz	PRYMQSNTCBBCNE-PSASIEDQSA-N	0	0	198.266	0.669	10	30		ACEERN
N#Cc1cnc(N2CC(C#N)C2)cn1	590084920	346776086	/nfs/dbraw/zinc/77/60/86/346776086.db2.gz	GCHJXHKITKYQQY-UHFFFAOYSA-N	0	0	185.190	0.308	10	30		ACEERN
C=CCN(CCC#N)C(=O)COCC	590038419	346776168	/nfs/dbraw/zinc/77/61/68/346776168.db2.gz	AXRIXFQHONZLLG-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
CN(CC(C)(C)C#N)c1nnnn1C	590085254	346776367	/nfs/dbraw/zinc/77/63/67/346776367.db2.gz	BNHXCQUMKGYIPK-UHFFFAOYSA-N	0	0	194.242	0.196	10	30		ACEERN
C[C@@H]1CCN(C(=O)N2CC(C#N)C2)C1	590092473	346776883	/nfs/dbraw/zinc/77/68/83/346776883.db2.gz	IKAGQGAVJNSSHJ-MRVPVSSYSA-N	0	0	193.250	0.904	10	30		ACEERN
C[C@H]1CCN(C(=O)N2CC(C#N)C2)C1	590092474	346777007	/nfs/dbraw/zinc/77/70/07/346777007.db2.gz	IKAGQGAVJNSSHJ-QMMMGPOBSA-N	0	0	193.250	0.904	10	30		ACEERN
COCCCNC(=O)CC1(C#N)CC1	590126118	346777388	/nfs/dbraw/zinc/77/73/88/346777388.db2.gz	JOUSUNNFFSGIIL-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=CCOCCn1nccc1[N+](=O)[O-]	590126883	346777434	/nfs/dbraw/zinc/77/74/34/346777434.db2.gz	GFITVFXXPBGBIU-UHFFFAOYSA-N	0	0	197.194	0.994	10	30		ACEERN
COC[C@@H](C)NC(=O)CC1(C#N)CC1	590126012	346777582	/nfs/dbraw/zinc/77/75/82/346777582.db2.gz	XCEAIZRIUIYXEY-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
N#CC1(CC(=O)Nc2nc[nH]n2)CC1	590161450	346778308	/nfs/dbraw/zinc/77/83/08/346778308.db2.gz	VZECERYTMGQQHW-UHFFFAOYSA-N	0	0	191.194	0.437	10	30		ACEERN
CCOCCNC(=O)CC1(C#N)CC1	590160069	346778445	/nfs/dbraw/zinc/77/84/45/346778445.db2.gz	FGGUUSRVVYAKOC-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
COCCN(C)C(=O)CC1(C#N)CC1	590166976	346778623	/nfs/dbraw/zinc/77/86/23/346778623.db2.gz	NGSXBLIUSHTOKA-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
Cc1cc(C(=O)NCC#N)[nH]c(=O)c1	590200180	346779272	/nfs/dbraw/zinc/77/92/72/346779272.db2.gz	ZRAIKXBARAOBQA-UHFFFAOYSA-N	0	0	191.190	0.349	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)CC1(C#N)CC1	590313529	346779702	/nfs/dbraw/zinc/77/97/02/346779702.db2.gz	HUAKQJQUWALNHX-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(C)(CO)NC(=O)CC1(C#N)CC1	590315348	346779715	/nfs/dbraw/zinc/77/97/15/346779715.db2.gz	VBSRJLPEQYAJOO-UHFFFAOYSA-N	0	0	196.250	0.567	10	30		ACEERN
CCOCCC(=O)N1CC(C#N)C1	590483156	346780833	/nfs/dbraw/zinc/78/08/33/346780833.db2.gz	ACCBRTMZNKVBCS-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
N#CC1CN(C(=O)C2=CCOCC2)C1	590480740	346780924	/nfs/dbraw/zinc/78/09/24/346780924.db2.gz	AANCYQMYBCVSCU-UHFFFAOYSA-N	0	0	192.218	0.315	10	30		ACEERN
CCCCOCC(=O)N1CC(C#N)C1	590481315	346780938	/nfs/dbraw/zinc/78/09/38/346780938.db2.gz	BVQBHRVMBWOICN-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
N#CCSCC(=O)N1CC(C#N)C1	590481195	346780982	/nfs/dbraw/zinc/78/09/82/346780982.db2.gz	ATJONDRUAWVVFI-UHFFFAOYSA-N	0	0	195.247	0.225	10	30		ACEERN
COCCCC(=O)N1CC(C#N)C1	590487689	346781401	/nfs/dbraw/zinc/78/14/01/346781401.db2.gz	BVDGUGOJWHGCFC-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
COC(C)(C)C(=O)N1CC(C#N)C1	590488154	346781598	/nfs/dbraw/zinc/78/15/98/346781598.db2.gz	WWNKGXCETVFXMN-UHFFFAOYSA-N	0	0	182.223	0.393	10	30		ACEERN
CSCCC(=O)N1CC(C#N)C1	590484946	346781617	/nfs/dbraw/zinc/78/16/17/346781617.db2.gz	ACHHUICLUHXMIE-UHFFFAOYSA-N	0	0	184.264	0.721	10	30		ACEERN
C=CCOCC(=O)N1CC(C#N)C1	590486613	346781738	/nfs/dbraw/zinc/78/17/38/346781738.db2.gz	DQPWIYVOQQNKLH-UHFFFAOYSA-N	0	0	180.207	0.171	10	30		ACEERN
N#CC1CN(C(=O)Cc2ccon2)C1	590490594	346782045	/nfs/dbraw/zinc/78/20/45/346782045.db2.gz	KBQACJPUTZLANX-UHFFFAOYSA-N	0	0	191.190	0.199	10	30		ACEERN
C[C@@]1(C(=O)N2CC(C#N)C2)CCCO1	590488991	346782129	/nfs/dbraw/zinc/78/21/29/346782129.db2.gz	TYBVOSGMYKSCDD-JTQLQIEISA-N	0	0	194.234	0.537	10	30		ACEERN
CSCC(=O)N1CC(C#N)C1	590491029	346782270	/nfs/dbraw/zinc/78/22/70/346782270.db2.gz	QEZXWYHWKFKMGY-UHFFFAOYSA-N	0	0	170.237	0.331	10	30		ACEERN
C[C@]1(C(=O)N2CC(C#N)C2)CCCO1	590488992	346782314	/nfs/dbraw/zinc/78/23/14/346782314.db2.gz	TYBVOSGMYKSCDD-SNVBAGLBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#Cc1nccn1CCc1cn[nH]n1	590597083	346783867	/nfs/dbraw/zinc/78/38/67/346783867.db2.gz	URWKLCIMGYQUCU-UHFFFAOYSA-N	0	0	188.194	0.116	10	30		ACEERN
N#CCN1CCc2nc[nH]c2C1	590598855	346784059	/nfs/dbraw/zinc/78/40/59/346784059.db2.gz	CIEWQSSILUTXBH-UHFFFAOYSA-N	0	0	162.196	0.291	10	30		ACEERN
Cc1nc(CN(C)CC#N)co1	590600462	346784117	/nfs/dbraw/zinc/78/41/17/346784117.db2.gz	AZTDHCNQYNYPER-UHFFFAOYSA-N	0	0	165.196	0.938	10	30		ACEERN
CN(CCC#N)C(=O)[C@@H](O)C1CCC1	590665020	346786629	/nfs/dbraw/zinc/78/66/29/346786629.db2.gz	FKGUYCXSWVPZQY-VIFPVBQESA-N	0	0	196.250	0.519	10	30		ACEERN
CN(CCC#N)C(=O)[C@H](O)C1CCC1	590665019	346786862	/nfs/dbraw/zinc/78/68/62/346786862.db2.gz	FKGUYCXSWVPZQY-SECBINFHSA-N	0	0	196.250	0.519	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)CC(=O)OC	590684683	346786704	/nfs/dbraw/zinc/78/67/04/346786704.db2.gz	XJHHWICWFCGIAZ-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H](O)C1CCC1	590665227	346786793	/nfs/dbraw/zinc/78/67/93/346786793.db2.gz	KZWLSWPDFNBJHB-DTWKUNHWSA-N	0	0	196.250	0.566	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H](O)C1CCC1	590665229	346786950	/nfs/dbraw/zinc/78/69/50/346786950.db2.gz	KZWLSWPDFNBJHB-RKDXNWHRSA-N	0	0	196.250	0.566	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H](O)C1CCC1	590665228	346786980	/nfs/dbraw/zinc/78/69/80/346786980.db2.gz	KZWLSWPDFNBJHB-IUCAKERBSA-N	0	0	196.250	0.566	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H](O)C1CCC1	590664392	346787062	/nfs/dbraw/zinc/78/70/62/346787062.db2.gz	NVACLQVMBBWUDB-VIFPVBQESA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H](O)C1CCC1	590665226	346787112	/nfs/dbraw/zinc/78/71/12/346787112.db2.gz	KZWLSWPDFNBJHB-BDAKNGLRSA-N	0	0	196.250	0.566	10	30		ACEERN
C=C(C)[C@H](CO)N(C)CC(=O)OC	590684684	346787129	/nfs/dbraw/zinc/78/71/29/346787129.db2.gz	XJHHWICWFCGIAZ-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
CCN(CC#N)C(=O)[C@H](O)C1CCC1	590664391	346787147	/nfs/dbraw/zinc/78/71/47/346787147.db2.gz	NVACLQVMBBWUDB-SECBINFHSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)C(=O)N(C[C@@H](C)C#N)C1CC1	590690542	346787675	/nfs/dbraw/zinc/78/76/75/346787675.db2.gz	YDDQJSUXNLAWOS-YUMQZZPRSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@H](C#N)CN(C(=O)[C@H](C)O)C1CC1	590690541	346787681	/nfs/dbraw/zinc/78/76/81/346787681.db2.gz	YDDQJSUXNLAWOS-SFYZADRCSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@H](C#N)CN(C(=O)[C@@H](C)O)C1CC1	590690539	346787698	/nfs/dbraw/zinc/78/76/98/346787698.db2.gz	YDDQJSUXNLAWOS-HTQZYQBOSA-N	0	0	196.250	0.518	10	30		ACEERN
COC(=O)C1(CN(C)CCC#N)CC1	590699177	346788091	/nfs/dbraw/zinc/78/80/91/346788091.db2.gz	OEDFDCUKEDWEJP-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](C#N)CN(C(=O)[C@@H](C)O)C1CC1	590690540	346788214	/nfs/dbraw/zinc/78/82/14/346788214.db2.gz	YDDQJSUXNLAWOS-JGVFFNPUSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C(C)[C@H](CO)SCC(=O)OC	590713042	346788721	/nfs/dbraw/zinc/78/87/21/346788721.db2.gz	YQZCMVXCUMUZLK-ZETCQYMHSA-N	0	0	190.264	0.830	10	30		ACEERN
C=C(C)[C@@H](CO)SCC(=O)OC	590713041	346789032	/nfs/dbraw/zinc/78/90/32/346789032.db2.gz	YQZCMVXCUMUZLK-SSDOTTSWSA-N	0	0	190.264	0.830	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CC[C@H](F)C1	590755563	346792692	/nfs/dbraw/zinc/79/26/92/346792692.db2.gz	GKJOCPWOWHWOQI-JGVFFNPUSA-N	0	0	187.214	0.758	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CC[C@H](F)C1	590755564	346792705	/nfs/dbraw/zinc/79/27/05/346792705.db2.gz	GKJOCPWOWHWOQI-YUMQZZPRSA-N	0	0	187.214	0.758	10	30		ACEERN
C=C[C@@H](C(=O)OC)N1CC[C@@H](F)C1	590755781	346793051	/nfs/dbraw/zinc/79/30/51/346793051.db2.gz	GKJOCPWOWHWOQI-SFYZADRCSA-N	0	0	187.214	0.758	10	30		ACEERN
C=C[C@H](C(=O)OC)N1CC[C@@H](F)C1	590755780	346793076	/nfs/dbraw/zinc/79/30/76/346793076.db2.gz	GKJOCPWOWHWOQI-HTQZYQBOSA-N	0	0	187.214	0.758	10	30		ACEERN
N#CC1CN(C(=O)[C@@H](O)C2CCC2)C1	590768341	346793682	/nfs/dbraw/zinc/79/36/82/346793682.db2.gz	XKCQZYCZPIJCKN-VIFPVBQESA-N	0	0	194.234	0.129	10	30		ACEERN
N#CC1CN(C(=O)[C@H](O)C2CCC2)C1	590768340	346793726	/nfs/dbraw/zinc/79/37/26/346793726.db2.gz	XKCQZYCZPIJCKN-SECBINFHSA-N	0	0	194.234	0.129	10	30		ACEERN
CC1(O)CC(C(=O)N2CC(C#N)C2)C1	590766282	346793876	/nfs/dbraw/zinc/79/38/76/346793876.db2.gz	TZFDMVOZZJUPSP-UHFFFAOYSA-N	0	0	194.234	0.129	10	30		ACEERN
COCCN(CC#N)CC1(F)CC1	590781341	346794363	/nfs/dbraw/zinc/79/43/63/346794363.db2.gz	QQILXGSFVUSILZ-UHFFFAOYSA-N	0	0	186.230	0.960	10	30		ACEERN
CN(CC#N)CC(=O)c1cccn1C	590930223	346797088	/nfs/dbraw/zinc/79/70/88/346797088.db2.gz	FMQPTTLREGNNRI-UHFFFAOYSA-N	0	0	191.234	0.663	10	30		ACEERN
C[C@H](C#N)CN(C[C@@H](C)O)C1CC1	590954542	346797658	/nfs/dbraw/zinc/79/76/58/346797658.db2.gz	INSOEEHCUGQRQU-RKDXNWHRSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H](O)CN(C[C@@H](C)C#N)C1CC1	590954540	346797666	/nfs/dbraw/zinc/79/76/66/346797666.db2.gz	INSOEEHCUGQRQU-DTWKUNHWSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](O)CN(C[C@@H](C)C#N)C1CC1	590954541	346797698	/nfs/dbraw/zinc/79/76/98/346797698.db2.gz	INSOEEHCUGQRQU-IUCAKERBSA-N	0	0	182.267	0.991	10	30		ACEERN
CCN(CC#N)CC1(O)CCC1	590951805	346797705	/nfs/dbraw/zinc/79/77/05/346797705.db2.gz	WQVUCWLXOYYSLI-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
C[C@H](O)CN(C[C@H](C)C#N)C1CC1	590954539	346797756	/nfs/dbraw/zinc/79/77/56/346797756.db2.gz	INSOEEHCUGQRQU-BDAKNGLRSA-N	0	0	182.267	0.991	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N(C)C#N	590990537	346798796	/nfs/dbraw/zinc/79/87/96/346798796.db2.gz	CWZJANWDUQHJOU-SFYZADRCSA-N	0	0	180.207	0.517	10	30		ACEERN
C=CCCOCC(=O)N(C)[C@H](C)C#N	590993831	346799355	/nfs/dbraw/zinc/79/93/55/346799355.db2.gz	DDEYOEIYWNENCG-SECBINFHSA-N	0	0	196.250	0.950	10	30		ACEERN
C=CCCOCC(=O)N(C)[C@@H](C)C#N	590993832	346799362	/nfs/dbraw/zinc/79/93/62/346799362.db2.gz	DDEYOEIYWNENCG-VIFPVBQESA-N	0	0	196.250	0.950	10	30		ACEERN
CCN1CN([C@H](C)CCC#N)CC1=O	591031844	346801678	/nfs/dbraw/zinc/80/16/78/346801678.db2.gz	SVPYGUFAQWLGGC-SECBINFHSA-N	0	0	195.266	0.800	10	30		ACEERN
CCN1CN([C@@H](C)CCC#N)CC1=O	591031850	346801695	/nfs/dbraw/zinc/80/16/95/346801695.db2.gz	SVPYGUFAQWLGGC-VIFPVBQESA-N	0	0	195.266	0.800	10	30		ACEERN
COCC#CCSCCCO	591134309	346808185	/nfs/dbraw/zinc/80/81/85/346808185.db2.gz	IBDWJZLGTFTKGK-UHFFFAOYSA-N	0	0	174.265	0.752	10	30		ACEERN
CC[C@@H](CN1CCOC[C@H]1C#N)OC	591376519	346813150	/nfs/dbraw/zinc/81/31/50/346813150.db2.gz	GGOWDHFEOBZOCO-ZJUUUORDSA-N	0	0	198.266	0.636	10	30		ACEERN
CC[C@H](CN1CCOC[C@H]1C#N)OC	591376516	346813203	/nfs/dbraw/zinc/81/32/03/346813203.db2.gz	GGOWDHFEOBZOCO-NXEZZACHSA-N	0	0	198.266	0.636	10	30		ACEERN
CC[C@H](CN1CCOC[C@@H]1C#N)OC	591376518	346813232	/nfs/dbraw/zinc/81/32/32/346813232.db2.gz	GGOWDHFEOBZOCO-VHSXEESVSA-N	0	0	198.266	0.636	10	30		ACEERN
CC1(F)CN(c2cncc(C#N)n2)C1	591461326	346816209	/nfs/dbraw/zinc/81/62/09/346816209.db2.gz	VWFCEYBSFLEKIA-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC1(C#N)CN([C@H]2CCOC2)C1	591589531	346817191	/nfs/dbraw/zinc/81/71/91/346817191.db2.gz	RZALBRNWRJLSAB-QMMMGPOBSA-N	0	0	166.224	0.621	10	30		ACEERN
CC1(C#N)CN([C@@H]2CCOC2)C1	591589530	346817413	/nfs/dbraw/zinc/81/74/13/346817413.db2.gz	RZALBRNWRJLSAB-MRVPVSSYSA-N	0	0	166.224	0.621	10	30		ACEERN
N#CCCNCc1noc(C2CC2)n1	591757710	346820638	/nfs/dbraw/zinc/82/06/38/346820638.db2.gz	CJQIQJTUFNPGQB-UHFFFAOYSA-N	0	0	192.222	0.950	10	30		ACEERN
Cc1cc(CNCCC#N)n(C)n1	591765706	346821209	/nfs/dbraw/zinc/82/12/09/346821209.db2.gz	BLBXVVOMEQUQJK-UHFFFAOYSA-N	0	0	178.239	0.732	10	30		ACEERN
N#CCSCC(=O)N[C@H]1CC12CC2	591794889	346822500	/nfs/dbraw/zinc/82/25/00/346822500.db2.gz	VJHGLMGXPAIIHE-ZETCQYMHSA-N	0	0	196.275	0.912	10	30		ACEERN
N#CCC(=O)N[C@H]1CC12CC2	591794832	346822542	/nfs/dbraw/zinc/82/25/42/346822542.db2.gz	KWJFDEHVXOGPHM-LURJTMIESA-N	0	0	150.181	0.569	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)CC#N	591786507	346822549	/nfs/dbraw/zinc/82/25/49/346822549.db2.gz	SINGZUUQXVBNOW-IUCAKERBSA-N	0	0	194.234	0.607	10	30		ACEERN
N#CCSCC(=O)N[C@@H]1CC12CC2	591794882	346822781	/nfs/dbraw/zinc/82/27/81/346822781.db2.gz	VJHGLMGXPAIIHE-SSDOTTSWSA-N	0	0	196.275	0.912	10	30		ACEERN
CC1CN(c2cncc(C#N)n2)C1	591931059	346826416	/nfs/dbraw/zinc/82/64/16/346826416.db2.gz	IPZYPLOXSSTIHT-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
C[C@H]1CCN1c1cncc(C#N)n1	591899891	346826460	/nfs/dbraw/zinc/82/64/60/346826460.db2.gz	BXQUHYRRDNDTNZ-ZETCQYMHSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@@H]1CCN1c1cncc(C#N)n1	591899890	346826805	/nfs/dbraw/zinc/82/68/05/346826805.db2.gz	BXQUHYRRDNDTNZ-SSDOTTSWSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H](F)CCNc1ncncc1C#N	591948462	346827264	/nfs/dbraw/zinc/82/72/64/346827264.db2.gz	JLDVPYUTVBSXHO-ZETCQYMHSA-N	0	0	194.213	0.930	10	30		ACEERN
C[C@@H](F)CCNc1ncncc1C#N	591948458	346827278	/nfs/dbraw/zinc/82/72/78/346827278.db2.gz	JLDVPYUTVBSXHO-SSDOTTSWSA-N	0	0	194.213	0.930	10	30		ACEERN
C[C@H]1C(=O)N(C)CN1CCCC#N	592188404	346827982	/nfs/dbraw/zinc/82/79/82/346827982.db2.gz	QJVZESCJCQAOCO-QMMMGPOBSA-N	0	0	181.239	0.410	10	30		ACEERN
C[C@@H]1C(=O)N(C)CN1CCC#N	592187795	346828011	/nfs/dbraw/zinc/82/80/11/346828011.db2.gz	OYUSRULZAIEJOL-SSDOTTSWSA-N	0	0	167.212	0.020	10	30		ACEERN
C[C@H](CCC#N)N1CN(C)C(=O)[C@H]1C	592187964	346828045	/nfs/dbraw/zinc/82/80/45/346828045.db2.gz	BBRUTMMNWJPFPV-RKDXNWHRSA-N	0	0	195.266	0.799	10	30		ACEERN
C[C@H]1C(=O)N(C)CN1CCC#N	592187823	346828127	/nfs/dbraw/zinc/82/81/27/346828127.db2.gz	OYUSRULZAIEJOL-ZETCQYMHSA-N	0	0	167.212	0.020	10	30		ACEERN
C[C@@H](CCC#N)N1CN(C)C(=O)[C@H]1C	592187961	346828145	/nfs/dbraw/zinc/82/81/45/346828145.db2.gz	BBRUTMMNWJPFPV-DTWKUNHWSA-N	0	0	195.266	0.799	10	30		ACEERN
C[C@@H]1C(=O)N(C)CN1CC1(C#N)CC1	592188057	346828276	/nfs/dbraw/zinc/82/82/76/346828276.db2.gz	CAYVLTXVLQJEHH-MRVPVSSYSA-N	0	0	193.250	0.410	10	30		ACEERN
C[C@H]1C(=O)N(C)CN1CC1(C#N)CC1	592188058	346828298	/nfs/dbraw/zinc/82/82/98/346828298.db2.gz	CAYVLTXVLQJEHH-QMMMGPOBSA-N	0	0	193.250	0.410	10	30		ACEERN
C[C@@H](CCC#N)N1CN(C)C(=O)[C@@H]1C	592187963	346828316	/nfs/dbraw/zinc/82/83/16/346828316.db2.gz	BBRUTMMNWJPFPV-IUCAKERBSA-N	0	0	195.266	0.799	10	30		ACEERN
C[C@@H]1C(=O)N(C)CN1CCCCC#N	592190158	346828413	/nfs/dbraw/zinc/82/84/13/346828413.db2.gz	MKWFKUAYUVPCIZ-SECBINFHSA-N	0	0	195.266	0.800	10	30		ACEERN
C[C@H]1C(=O)N(C)CN1[C@H](C)CCC#N	592187959	346828439	/nfs/dbraw/zinc/82/84/39/346828439.db2.gz	BBRUTMMNWJPFPV-BDAKNGLRSA-N	0	0	195.266	0.799	10	30		ACEERN
C[C@H]1C(=O)N(C)CN1CCCCC#N	592190159	346828517	/nfs/dbraw/zinc/82/85/17/346828517.db2.gz	MKWFKUAYUVPCIZ-VIFPVBQESA-N	0	0	195.266	0.800	10	30		ACEERN
COCCCn1cnc(C#N)cc1=O	592358033	346829551	/nfs/dbraw/zinc/82/95/51/346829551.db2.gz	BWIBPLNRVVDDFU-UHFFFAOYSA-N	0	0	193.206	0.151	10	30		ACEERN
C[C@H](NCCC#N)[C@H](O)C(F)(F)F	592430859	346830377	/nfs/dbraw/zinc/83/03/77/346830377.db2.gz	HUWIEXGUCVUJAY-WDSKDSINSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@@H](NCCC#N)[C@H](O)C(F)(F)F	592430855	346830540	/nfs/dbraw/zinc/83/05/40/346830540.db2.gz	HUWIEXGUCVUJAY-RITPCOANSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@H](NCCC#N)[C@@H](O)C(F)(F)F	592430849	346830613	/nfs/dbraw/zinc/83/06/13/346830613.db2.gz	HUWIEXGUCVUJAY-NTSWFWBYSA-N	0	0	196.172	0.801	10	30		ACEERN
C[C@@H](NCCC#N)[C@@H](O)C(F)(F)F	592430853	346830625	/nfs/dbraw/zinc/83/06/25/346830625.db2.gz	HUWIEXGUCVUJAY-PHDIDXHHSA-N	0	0	196.172	0.801	10	30		ACEERN
N#CCCNCc1cccc(CO)n1	592432433	346831121	/nfs/dbraw/zinc/83/11/21/346831121.db2.gz	ZBQFAFBPVBQRAD-UHFFFAOYSA-N	0	0	191.234	0.577	10	30		ACEERN
CC[C@H](NCCC#N)[C@@H](O)C(F)F	592432618	346831199	/nfs/dbraw/zinc/83/11/99/346831199.db2.gz	DOVRILVPLXKMOP-NKWVEPMBSA-N	0	0	192.209	0.894	10	30		ACEERN
CC[C@@H](NCCC#N)[C@H](O)C(F)F	592432620	346831290	/nfs/dbraw/zinc/83/12/90/346831290.db2.gz	DOVRILVPLXKMOP-RQJHMYQMSA-N	0	0	192.209	0.894	10	30		ACEERN
CC[C@H](NCCC#N)[C@H](O)C(F)F	592432617	346831435	/nfs/dbraw/zinc/83/14/35/346831435.db2.gz	DOVRILVPLXKMOP-BQBZGAKWSA-N	0	0	192.209	0.894	10	30		ACEERN
N#CCCN[C@@H](CO)C(F)(F)F	592431503	346831439	/nfs/dbraw/zinc/83/14/39/346831439.db2.gz	XUTLMEFFRWVXGJ-YFKPBYRVSA-N	0	0	182.145	0.413	10	30		ACEERN
CC[C@@H](NCCC#N)[C@@H](O)C(F)F	592432619	346831455	/nfs/dbraw/zinc/83/14/55/346831455.db2.gz	DOVRILVPLXKMOP-RNFRBKRXSA-N	0	0	192.209	0.894	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)C1(OC)CC1	592612521	346832551	/nfs/dbraw/zinc/83/25/51/346832551.db2.gz	BHFOJPXRVBEDTF-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
COC1(C(=O)N(C)CCC#N)CC1	592754306	346832585	/nfs/dbraw/zinc/83/25/85/346832585.db2.gz	GTXJIGBPRCYVNL-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
CCN(CC#N)C(=O)C1(OC)CC1	592587154	346832592	/nfs/dbraw/zinc/83/25/92/346832592.db2.gz	OZMMKSLVUHCEIG-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
COC1(C(=O)NCCCC#N)CC1	592618654	346832603	/nfs/dbraw/zinc/83/26/03/346832603.db2.gz	YZAMSGKVQKZLMP-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C1(OC)CC1	592611989	346832674	/nfs/dbraw/zinc/83/26/74/346832674.db2.gz	DWBJNBWRBUCYKE-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
CCn1ccc(C(=O)NCC#N)n1	592755902	346832679	/nfs/dbraw/zinc/83/26/79/346832679.db2.gz	GHAPSRGFWGMBMZ-UHFFFAOYSA-N	0	0	178.195	0.156	10	30		ACEERN
CCC(=O)Nc1nn(C)c(C)c1C#N	592645370	346832701	/nfs/dbraw/zinc/83/27/01/346832701.db2.gz	ALYWOBXRBIJMJL-UHFFFAOYSA-N	0	0	192.222	0.949	10	30		ACEERN
N#CC[C@@]1(O)CCN(CC2(F)CC2)C1	592522049	346832708	/nfs/dbraw/zinc/83/27/08/346832708.db2.gz	HBUSMCFUYXLCMK-SNVBAGLBSA-N	0	0	198.241	0.839	10	30		ACEERN
COC1(C(=O)N[C@@H](C#N)C(C)C)CC1	592620019	346832730	/nfs/dbraw/zinc/83/27/30/346832730.db2.gz	OQLYNNFEABHEIP-QMMMGPOBSA-N	0	0	196.250	0.830	10	30		ACEERN
COC1(C(=O)N[C@@H](C)C#N)CC1	592613800	346832798	/nfs/dbraw/zinc/83/27/98/346832798.db2.gz	PKHYEEAKJCEDHC-LURJTMIESA-N	0	0	168.196	0.194	10	30		ACEERN
COC1(C(=O)N[C@@H](C)CC#N)CC1	592755181	346832815	/nfs/dbraw/zinc/83/28/15/346832815.db2.gz	NOUSFURATOKCFB-ZETCQYMHSA-N	0	0	182.223	0.584	10	30		ACEERN
COC1(C(=O)N(C)CC#N)CC1	592757023	346832857	/nfs/dbraw/zinc/83/28/57/346832857.db2.gz	GAYHZYZPSDXDIY-UHFFFAOYSA-N	0	0	168.196	0.147	10	30		ACEERN
COC1(C(=O)N(C)[C@H](C)C#N)CC1	592634890	346832867	/nfs/dbraw/zinc/83/28/67/346832867.db2.gz	HXEJAOVVPYFXOG-SSDOTTSWSA-N	0	0	182.223	0.536	10	30		ACEERN
COC1(C(=O)N(C)C[C@H](C)C#N)CC1	592754727	346832871	/nfs/dbraw/zinc/83/28/71/346832871.db2.gz	JTBHQJOGCAJEMG-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CCC[C@H](C#N)NC(=O)C1(OC)CC1	592612520	346832876	/nfs/dbraw/zinc/83/28/76/346832876.db2.gz	BHFOJPXRVBEDTF-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CCn1cc(C(=O)N(C)C#N)nn1	592622366	346832973	/nfs/dbraw/zinc/83/29/73/346832973.db2.gz	DJDPGJDKGJGQBA-UHFFFAOYSA-N	0	0	191.194	0.017	10	30		ACEERN
COC1(C(=O)NCCCCC#N)CC1	592591962	346832885	/nfs/dbraw/zinc/83/28/85/346832885.db2.gz	ZFRAFIHWSYQWJZ-UHFFFAOYSA-N	0	0	196.250	0.975	10	30		ACEERN
CC[C@H](C#N)NC(=O)C1(OC)CC1	592611970	346832890	/nfs/dbraw/zinc/83/28/90/346832890.db2.gz	DWBJNBWRBUCYKE-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
CCN(CCC#N)C(=O)C1(OC)CC1	592753933	346832900	/nfs/dbraw/zinc/83/29/00/346832900.db2.gz	BFMKWTJZUBTINF-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
COC1(C(=O)N(C)C[C@@H](C)C#N)CC1	592754728	346832919	/nfs/dbraw/zinc/83/29/19/346832919.db2.gz	JTBHQJOGCAJEMG-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CC[C@]1(O)CCN(CC2(F)CC2)C1	592522040	346832931	/nfs/dbraw/zinc/83/29/31/346832931.db2.gz	HBUSMCFUYXLCMK-JTQLQIEISA-N	0	0	198.241	0.839	10	30		ACEERN
COC1(C(=O)N[C@H](C)CC#N)CC1	592755179	346832978	/nfs/dbraw/zinc/83/29/78/346832978.db2.gz	NOUSFURATOKCFB-SSDOTTSWSA-N	0	0	182.223	0.584	10	30		ACEERN
COC1(C(=O)N(C)[C@@H](C)C#N)CC1	592634891	346832996	/nfs/dbraw/zinc/83/29/96/346832996.db2.gz	HXEJAOVVPYFXOG-ZETCQYMHSA-N	0	0	182.223	0.536	10	30		ACEERN
N#CCC(=O)N1CC[C@@H]2OCC[C@@H]2C1	592826477	346833319	/nfs/dbraw/zinc/83/33/19/346833319.db2.gz	FBBFHFLAMYBZEW-BDAKNGLRSA-N	0	0	194.234	0.537	10	30		ACEERN
C=CCOCC(=O)N(C)[C@@H]1CCOC1	592802206	346833339	/nfs/dbraw/zinc/83/33/39/346833339.db2.gz	GECPFWDQGDIVMF-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
COC1(C(=O)NC[C@@H](C)C#N)CC1	592761690	346833371	/nfs/dbraw/zinc/83/33/71/346833371.db2.gz	ABUMONXIWWFEHB-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
CCCC[C@@](C)(CO)NC(=O)CC#N	592857496	346833470	/nfs/dbraw/zinc/83/34/70/346833470.db2.gz	YOKHXHNJAOHDJZ-JTQLQIEISA-N	0	0	198.266	0.957	10	30		ACEERN
COC1(C(=O)N2CC(C)(C#N)C2)CC1	592796262	346833512	/nfs/dbraw/zinc/83/35/12/346833512.db2.gz	KATRVMYYKYNFIM-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
COC1(C(=O)NCC2(C#N)CC2)CC1	592797083	346833542	/nfs/dbraw/zinc/83/35/42/346833542.db2.gz	OHNHYVZWQNICDG-UHFFFAOYSA-N	0	0	194.234	0.585	10	30		ACEERN
C=CCOCC(=O)N(C)[C@H]1CCOC1	592802207	346833556	/nfs/dbraw/zinc/83/35/56/346833556.db2.gz	GECPFWDQGDIVMF-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
COC1(C(=O)NC[C@H](C)C#N)CC1	592761689	346833575	/nfs/dbraw/zinc/83/35/75/346833575.db2.gz	ABUMONXIWWFEHB-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
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COCC1(CCNC(=O)CC#N)CC1	592827231	346833624	/nfs/dbraw/zinc/83/36/24/346833624.db2.gz	YGRXGICUTRVOAC-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)C1(OC)CC1	592789302	346833668	/nfs/dbraw/zinc/83/36/68/346833668.db2.gz	BDCBYOSHDPQLMN-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
COC1(C(=O)NCC(C)(C)C#N)CC1	592784879	346833677	/nfs/dbraw/zinc/83/36/77/346833677.db2.gz	AAHOTHXUIGWVMH-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
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COC1(C(=O)N2CC(C#N)C2)CC1	592800330	346833873	/nfs/dbraw/zinc/83/38/73/346833873.db2.gz	BZWUAMRESBWBKM-UHFFFAOYSA-N	0	0	180.207	0.147	10	30		ACEERN
CC[C@H](CC#N)NC(=O)C1(OC)CC1	592789301	346833924	/nfs/dbraw/zinc/83/39/24/346833924.db2.gz	BDCBYOSHDPQLMN-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H](CCC#N)N1CCO[C@@H](CO)C1	593015274	346834762	/nfs/dbraw/zinc/83/47/62/346834762.db2.gz	PNJUQYKEWSUWKH-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@@H](CCC#N)N1CCO[C@H](CO)C1	593015275	346834806	/nfs/dbraw/zinc/83/48/06/346834806.db2.gz	PNJUQYKEWSUWKH-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
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C[C@H](CCC#N)N1CCO[C@H](CO)C1	593015277	346834965	/nfs/dbraw/zinc/83/49/65/346834965.db2.gz	PNJUQYKEWSUWKH-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
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CCC[C@@H](C)[C@H](CO)NCC#N	593050076	346836058	/nfs/dbraw/zinc/83/60/58/346836058.db2.gz	AXZPRYGGQFTRQN-BDAKNGLRSA-N	0	0	170.256	0.897	10	30		ACEERN
CCC[C@H](C)[C@@H](CO)NCC#N	593050079	346836294	/nfs/dbraw/zinc/83/62/94/346836294.db2.gz	AXZPRYGGQFTRQN-DTWKUNHWSA-N	0	0	170.256	0.897	10	30		ACEERN
CCC[C@@H](C)[C@@H](CO)NCC#N	593050082	346836311	/nfs/dbraw/zinc/83/63/11/346836311.db2.gz	AXZPRYGGQFTRQN-RKDXNWHRSA-N	0	0	170.256	0.897	10	30		ACEERN
CCC[C@H](C)[C@H](CO)NCC#N	593050080	346836322	/nfs/dbraw/zinc/83/63/22/346836322.db2.gz	AXZPRYGGQFTRQN-IUCAKERBSA-N	0	0	170.256	0.897	10	30		ACEERN
C=CCN1C[C@@H]2C[C@H]1C[S@@]2=O	593094130	346836747	/nfs/dbraw/zinc/83/67/47/346836747.db2.gz	IOOYWWKMKOJZEG-LAEOZQHASA-N	0	0	171.265	0.378	10	30		ACEERN
N#CCCN1C[C@@H]2C[C@H]1C[S@]2=O	593102645	346836762	/nfs/dbraw/zinc/83/67/62/346836762.db2.gz	UOFFDJWWLZYGQV-YVZVNANGSA-N	0	0	184.264	0.105	10	30		ACEERN
COC(=O)CC1(NCCC#N)CC1	593059305	346836863	/nfs/dbraw/zinc/83/68/63/346836863.db2.gz	NDGRSSNOIUJBSG-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
COC(=O)CC1(NCC#N)CC1	593059254	346836938	/nfs/dbraw/zinc/83/69/38/346836938.db2.gz	XSBDGYCUJSPXQW-UHFFFAOYSA-N	0	0	168.196	0.195	10	30		ACEERN
CC#CCN1C[C@@H]2C[C@H]1C[S@]2=O	593096753	346836949	/nfs/dbraw/zinc/83/69/49/346836949.db2.gz	INONKSHHZJIESJ-HOTUBEGUSA-N	0	0	183.276	0.215	10	30		ACEERN
N#CCCN1C[C@@H]2C[C@H]1C[S@@]2=O	593102646	346837072	/nfs/dbraw/zinc/83/70/72/346837072.db2.gz	UOFFDJWWLZYGQV-UBJUHAIHSA-N	0	0	184.264	0.105	10	30		ACEERN
N#CCCCN1C[C@@H]2C[C@H]1C[S@@]2=O	593102223	346837261	/nfs/dbraw/zinc/83/72/61/346837261.db2.gz	RGKINIWRMQYSHS-RVBZMBCESA-N	0	0	198.291	0.495	10	30		ACEERN
CC#CCN1C[C@@H]2C[C@H]1C[S@@]2=O	593096754	346837294	/nfs/dbraw/zinc/83/72/94/346837294.db2.gz	INONKSHHZJIESJ-AUTRQRHGSA-N	0	0	183.276	0.215	10	30		ACEERN
N#CCCCN1C[C@@H]2C[C@H]1C[S@]2=O	593102227	346837475	/nfs/dbraw/zinc/83/74/75/346837475.db2.gz	RGKINIWRMQYSHS-MWODSPESSA-N	0	0	198.291	0.495	10	30		ACEERN
C=CCN1C[C@@H]2C[C@H]1C[S@]2=O	593094131	346837535	/nfs/dbraw/zinc/83/75/35/346837535.db2.gz	IOOYWWKMKOJZEG-DKCNOQQISA-N	0	0	171.265	0.378	10	30		ACEERN
CC1(C)CN(CC#N)[C@@H]2COC[C@H]2O1	593115589	346838017	/nfs/dbraw/zinc/83/80/17/346838017.db2.gz	HLGRGYJXNGMUNU-RKDXNWHRSA-N	0	0	196.250	0.388	10	30		ACEERN
CCC(C#N)C(=O)N(CC)CC#N	593417444	346838640	/nfs/dbraw/zinc/83/86/40/346838640.db2.gz	FTVQLYQHXYADSH-QMMMGPOBSA-N	0	0	179.223	0.908	10	30		ACEERN
CCC(C#N)C(=O)N(CC)CC#N	593417441	346838815	/nfs/dbraw/zinc/83/88/15/346838815.db2.gz	FTVQLYQHXYADSH-MRVPVSSYSA-N	0	0	179.223	0.908	10	30		ACEERN
CC#CCSCCC(=O)NC	593433000	346839672	/nfs/dbraw/zinc/83/96/72/346839672.db2.gz	BZPPNAZVCRYOLX-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
CC[C@@H](C#N)C(=O)NCC1(C)COC1	593468849	346840163	/nfs/dbraw/zinc/84/01/63/346840163.db2.gz	RHBNFBMYUFLYHS-QMMMGPOBSA-N	0	0	196.250	0.689	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H](C)C(C)(C)O	593498049	346840286	/nfs/dbraw/zinc/84/02/86/346840286.db2.gz	GSOBWWMGYCYTOI-HTQZYQBOSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)NCC1(C)COC1	593468847	346840358	/nfs/dbraw/zinc/84/03/58/346840358.db2.gz	RHBNFBMYUFLYHS-MRVPVSSYSA-N	0	0	196.250	0.689	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@H](C)C(C)(C)O	593498051	346840370	/nfs/dbraw/zinc/84/03/70/346840370.db2.gz	GSOBWWMGYCYTOI-SFYZADRCSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)NC(C)(C)[C@H](C)O	593571155	346840400	/nfs/dbraw/zinc/84/04/00/346840400.db2.gz	BPWSQBGKZPIETM-JGVFFNPUSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC(C)(C)[C@@H](C)O	593571156	346840460	/nfs/dbraw/zinc/84/04/60/346840460.db2.gz	BPWSQBGKZPIETM-SFYZADRCSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)NC(C)(C)[C@@H](C)O	593571154	346840520	/nfs/dbraw/zinc/84/05/20/346840520.db2.gz	BPWSQBGKZPIETM-HTQZYQBOSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC(C)(C)[C@H](C)O	593571157	346840541	/nfs/dbraw/zinc/84/05/41/346840541.db2.gz	BPWSQBGKZPIETM-YUMQZZPRSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@@H]1[C@H]2COC[C@H]21	593675836	346841009	/nfs/dbraw/zinc/84/10/09/346841009.db2.gz	DBLBFFLSPVDTJN-HXFLIBJXSA-N	0	0	194.234	0.297	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@@H]1[C@H]2COC[C@H]21	593675847	346841189	/nfs/dbraw/zinc/84/11/89/346841189.db2.gz	DBLBFFLSPVDTJN-RBXMUDONSA-N	0	0	194.234	0.297	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H](C#N)CC	593605127	346841234	/nfs/dbraw/zinc/84/12/34/346841234.db2.gz	XPRUVLJFNTYONT-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H](C#N)CC	593605128	346841243	/nfs/dbraw/zinc/84/12/43/346841243.db2.gz	XPRUVLJFNTYONT-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H](C#N)CC	593605126	346841379	/nfs/dbraw/zinc/84/13/79/346841379.db2.gz	XPRUVLJFNTYONT-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC[C@@H]1COC	593728591	346841630	/nfs/dbraw/zinc/84/16/30/346841630.db2.gz	YSRJBOPQJLHUIH-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC[C@@H]1COC	593728593	346841639	/nfs/dbraw/zinc/84/16/39/346841639.db2.gz	YSRJBOPQJLHUIH-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC[C@H]1COC	593728590	346841664	/nfs/dbraw/zinc/84/16/64/346841664.db2.gz	YSRJBOPQJLHUIH-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC[C@H]1COC	593728592	346841841	/nfs/dbraw/zinc/84/18/41/346841841.db2.gz	YSRJBOPQJLHUIH-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCC(=O)NCCC1(CO)CCC1	593880188	346842196	/nfs/dbraw/zinc/84/21/96/346842196.db2.gz	VAYYXWLRGAJPHV-UHFFFAOYSA-N	0	0	196.250	0.569	10	30		ACEERN
CCC[C@@H](C)[C@@H](CO)NC(=O)CC#N	593787497	346842286	/nfs/dbraw/zinc/84/22/86/346842286.db2.gz	MMYJDWIWICLHSD-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
CCC[C@H](C)[C@@H](CO)NC(=O)CC#N	593787494	346842373	/nfs/dbraw/zinc/84/23/73/346842373.db2.gz	MMYJDWIWICLHSD-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
COCC(=O)NCC1(C#N)CCCC1	593785506	346842406	/nfs/dbraw/zinc/84/24/06/346842406.db2.gz	MAOPVCWYRKFJNR-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C[C@H](O)C(=O)NCC1(C#N)CCCC1	593773305	346842426	/nfs/dbraw/zinc/84/24/26/346842426.db2.gz	HCMHMPPTJKEZJV-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CC1(CNC(=O)CO)CCCC1	593776359	346842429	/nfs/dbraw/zinc/84/24/29/346842429.db2.gz	VYZCBGPTKZCHGG-UHFFFAOYSA-N	0	0	182.223	0.179	10	30		ACEERN
CCC[C@@H](C)[C@H](CO)NC(=O)CC#N	593787492	346842497	/nfs/dbraw/zinc/84/24/97/346842497.db2.gz	MMYJDWIWICLHSD-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
CCC[C@H](C)[C@H](CO)NC(=O)CC#N	593787495	346842499	/nfs/dbraw/zinc/84/24/99/346842499.db2.gz	MMYJDWIWICLHSD-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
COC(=O)CC1(NC(=O)CC#N)CC1	593791787	346842504	/nfs/dbraw/zinc/84/25/04/346842504.db2.gz	MAJGQOJDCOKCKF-UHFFFAOYSA-N	0	0	196.206	0.112	10	30		ACEERN
C[C@@H](O)C(=O)NCC1(C#N)CCCC1	593773304	346842517	/nfs/dbraw/zinc/84/25/17/346842517.db2.gz	HCMHMPPTJKEZJV-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)n1cnc(NC(=O)CC#N)n1	593784408	346842564	/nfs/dbraw/zinc/84/25/64/346842564.db2.gz	QDFOSHGSFCSEGG-UHFFFAOYSA-N	0	0	193.210	0.711	10	30		ACEERN
N#CCCCCC(=O)N1CCOCC1	593936745	346842898	/nfs/dbraw/zinc/84/28/98/346842898.db2.gz	GHIRITHILCLIOI-UHFFFAOYSA-N	0	0	196.250	0.929	10	30		ACEERN
CO[C@H](C)CN1CC(C)(C#N)C1	593980447	346843026	/nfs/dbraw/zinc/84/30/26/346843026.db2.gz	GPFYARBGGMTBKR-MRVPVSSYSA-N	0	0	168.240	0.867	10	30		ACEERN
CO[C@@H](C)CN1CC(C)(C#N)C1	593980448	346843303	/nfs/dbraw/zinc/84/33/03/346843303.db2.gz	GPFYARBGGMTBKR-QMMMGPOBSA-N	0	0	168.240	0.867	10	30		ACEERN
Cn1ccc(CN2CC(C)(C#N)C2)n1	593980762	346843786	/nfs/dbraw/zinc/84/37/86/346843786.db2.gz	SLWSQPLEZPHHTD-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
COCC#CCN1CC(C)(C#N)C1	593984895	346843811	/nfs/dbraw/zinc/84/38/11/346843811.db2.gz	AGJVGOMWRHHWGT-UHFFFAOYSA-N	0	0	178.235	0.482	10	30		ACEERN
CC1(C#N)CN(CCCCO)C1	593982280	346843855	/nfs/dbraw/zinc/84/38/55/346843855.db2.gz	CMNKVRIUZSARNG-UHFFFAOYSA-N	0	0	168.240	0.604	10	30		ACEERN
CC(=O)NCCCN1CC(C)(C#N)C1	593984900	346843891	/nfs/dbraw/zinc/84/38/91/346843891.db2.gz	ARRBUFVPCJBFCK-UHFFFAOYSA-N	0	0	195.266	0.358	10	30		ACEERN
C=C(C)[C@H](CO)N1CC(C)(C#N)C1	593984944	346843901	/nfs/dbraw/zinc/84/39/01/346843901.db2.gz	DWUJXQFWLOWHPM-VIFPVBQESA-N	0	0	180.251	0.769	10	30		ACEERN
C=C(C)[C@@H](CO)N1CC(C)(C#N)C1	593984943	346844007	/nfs/dbraw/zinc/84/40/07/346844007.db2.gz	DWUJXQFWLOWHPM-SECBINFHSA-N	0	0	180.251	0.769	10	30		ACEERN
CC[C@@H](CC#N)N[C@H]1CCNC1=O	594008915	346844511	/nfs/dbraw/zinc/84/45/11/346844511.db2.gz	KFAWQFMXPSBPLN-YUMQZZPRSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@@H](CC#N)N[C@@H]1CCNC1=O	594008913	346844696	/nfs/dbraw/zinc/84/46/96/346844696.db2.gz	KFAWQFMXPSBPLN-JGVFFNPUSA-N	0	0	181.239	0.157	10	30		ACEERN
N#CCCCCC(=O)N[C@@H]1CCOC1	593998902	346844781	/nfs/dbraw/zinc/84/47/81/346844781.db2.gz	ROIKATULUVJFFQ-SECBINFHSA-N	0	0	196.250	0.975	10	30		ACEERN
CC[C@H](CC#N)N[C@@H]1CCNC1=O	594008911	346844846	/nfs/dbraw/zinc/84/48/46/346844846.db2.gz	KFAWQFMXPSBPLN-HTQZYQBOSA-N	0	0	181.239	0.157	10	30		ACEERN
N#CCCCCC(=O)N[C@H]1CCOC1	593998903	346844863	/nfs/dbraw/zinc/84/48/63/346844863.db2.gz	ROIKATULUVJFFQ-VIFPVBQESA-N	0	0	196.250	0.975	10	30		ACEERN
CC[C@H](CC#N)N[C@H]1CCNC1=O	594008914	346844881	/nfs/dbraw/zinc/84/48/81/346844881.db2.gz	KFAWQFMXPSBPLN-SFYZADRCSA-N	0	0	181.239	0.157	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@H]1CCOC1	594093535	346845620	/nfs/dbraw/zinc/84/56/20/346845620.db2.gz	BWGDCMVOFDCIRR-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@H](C)OC	594087383	346845701	/nfs/dbraw/zinc/84/57/01/346845701.db2.gz	DSNFHWLKTVTMEJ-YUMQZZPRSA-N	0	0	184.239	0.782	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)C1(OC)CC1	594082511	346845719	/nfs/dbraw/zinc/84/57/19/346845719.db2.gz	AZYUMARJXLYPNZ-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@@H](C)OC	594087382	346845736	/nfs/dbraw/zinc/84/57/36/346845736.db2.gz	DSNFHWLKTVTMEJ-SFYZADRCSA-N	0	0	184.239	0.782	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@H]1CCOC1	594093536	346845748	/nfs/dbraw/zinc/84/57/48/346845748.db2.gz	BWGDCMVOFDCIRR-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)C1(OC)CC1	594082507	346845791	/nfs/dbraw/zinc/84/57/91/346845791.db2.gz	AZYUMARJXLYPNZ-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@@H]1CCOC1	594093537	346845817	/nfs/dbraw/zinc/84/58/17/346845817.db2.gz	BWGDCMVOFDCIRR-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@@H](C)OC	594087378	346845835	/nfs/dbraw/zinc/84/58/35/346845835.db2.gz	DSNFHWLKTVTMEJ-HTQZYQBOSA-N	0	0	184.239	0.782	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)[C@@H]1CCOC1	594093534	346845878	/nfs/dbraw/zinc/84/58/78/346845878.db2.gz	BWGDCMVOFDCIRR-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C#N)N(C)C(=O)CCOC	594093523	346845884	/nfs/dbraw/zinc/84/58/84/346845884.db2.gz	BQXSVCUZQGLYHQ-QMMMGPOBSA-N	0	0	184.239	0.783	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)CCOC	594093522	346845947	/nfs/dbraw/zinc/84/59/47/346845947.db2.gz	BQXSVCUZQGLYHQ-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
CC[C@H](C#N)N(C)C(=O)[C@H](C)OC	594087381	346845979	/nfs/dbraw/zinc/84/59/79/346845979.db2.gz	DSNFHWLKTVTMEJ-JGVFFNPUSA-N	0	0	184.239	0.782	10	30		ACEERN
CCN(CC#N)C(=O)[C@@](C)(CC)CO	594248436	346846268	/nfs/dbraw/zinc/84/62/68/346846268.db2.gz	QEBAFHAIJDYQST-JTQLQIEISA-N	0	0	198.266	0.767	10	30		ACEERN
CCN(CCO)C(=O)CCCCC#N	594232289	346846317	/nfs/dbraw/zinc/84/63/17/346846317.db2.gz	LVBHNYWUJGCLOH-UHFFFAOYSA-N	0	0	198.266	0.911	10	30		ACEERN
COC(=O)CNC(=O)CCCCC#N	594208972	346846542	/nfs/dbraw/zinc/84/65/42/346846542.db2.gz	JERPJUMEROLACR-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
CC[C@H](CO)NC(=O)CCCCC#N	594230357	346846576	/nfs/dbraw/zinc/84/65/76/346846576.db2.gz	HZCKKEMHZWGJED-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
N#CCCCCC(=O)Nc1nc[nH]n1	594245196	346846634	/nfs/dbraw/zinc/84/66/34/346846634.db2.gz	LXVWQMGERMPRLA-UHFFFAOYSA-N	0	0	193.210	0.827	10	30		ACEERN
CC[C@@H](CO)NC(=O)CCCCC#N	594230358	346846645	/nfs/dbraw/zinc/84/66/45/346846645.db2.gz	HZCKKEMHZWGJED-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
CCN(CC#N)C(=O)[C@](C)(CC)CO	594248437	346846720	/nfs/dbraw/zinc/84/67/20/346846720.db2.gz	QEBAFHAIJDYQST-SNVBAGLBSA-N	0	0	198.266	0.767	10	30		ACEERN
COCCNC(=O)CCCCC#N	594213443	346846756	/nfs/dbraw/zinc/84/67/56/346846756.db2.gz	JKEMTGFVPHGUKS-UHFFFAOYSA-N	0	0	184.239	0.833	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)CCCCC#N	594330406	346846969	/nfs/dbraw/zinc/84/69/69/346846969.db2.gz	WVGDHEYGGYRZIA-VIFPVBQESA-N	0	0	198.266	0.910	10	30		ACEERN
CC(C)(CO)NC(=O)CCCCC#N	594337456	346846977	/nfs/dbraw/zinc/84/69/77/346846977.db2.gz	VDVQSUUAIPTTSB-UHFFFAOYSA-N	0	0	198.266	0.957	10	30		ACEERN
N#CCCCCC(=O)N1CC(O)C1	594317694	346847001	/nfs/dbraw/zinc/84/70/01/346847001.db2.gz	CYYVFFJMPYNJBM-UHFFFAOYSA-N	0	0	182.223	0.273	10	30		ACEERN
CC[C@@](C)(CO)C(=O)NCC#N	594257662	346847009	/nfs/dbraw/zinc/84/70/09/346847009.db2.gz	KUWTWWGLOYOPEN-QMMMGPOBSA-N	0	0	170.212	0.035	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@](C)(CC)CO	594259943	346847037	/nfs/dbraw/zinc/84/70/37/346847037.db2.gz	OLEFIIBTCVRFIH-SCZZXKLOSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](C#N)NC(=O)CN1CC(C)(C)C1	594254897	346847161	/nfs/dbraw/zinc/84/71/61/346847161.db2.gz	MEDOIOSISOTGFV-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
CC[C@](C)(CO)C(=O)N[C@@H](C)CC#N	594258372	346847048	/nfs/dbraw/zinc/84/70/48/346847048.db2.gz	JKFUCNIAUKNTLN-WCBMZHEXSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](O)CN(C)C(=O)CCCCC#N	594307159	346847055	/nfs/dbraw/zinc/84/70/55/346847055.db2.gz	DTUOMSAYDLDSGQ-VIFPVBQESA-N	0	0	198.266	0.910	10	30		ACEERN
CC1(O)CN(C(=O)CCCCC#N)C1	594321553	346847072	/nfs/dbraw/zinc/84/70/72/346847072.db2.gz	IXPRTBDUHQAMAI-UHFFFAOYSA-N	0	0	196.250	0.664	10	30		ACEERN
CC[C@@](C)(CO)C(=O)NC[C@H](C)C#N	594287147	346847080	/nfs/dbraw/zinc/84/70/80/346847080.db2.gz	PXDZJGFDDPAMMF-SCZZXKLOSA-N	0	0	198.266	0.671	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N[C@@H](C)C#N	594254551	346847093	/nfs/dbraw/zinc/84/70/93/346847093.db2.gz	IRHNZRSCUPKSFD-CBAPKCEASA-N	0	0	184.239	0.423	10	30		ACEERN
COc1ccc(C(=O)N(C)CC#N)o1	594255397	346847110	/nfs/dbraw/zinc/84/71/10/346847110.db2.gz	CJFWKUIWJCRSCH-UHFFFAOYSA-N	0	0	194.190	0.884	10	30		ACEERN
C[C@@H](O)CCNC(=O)CCCCC#N	594301406	346847135	/nfs/dbraw/zinc/84/71/35/346847135.db2.gz	MUDXZKHAGZYLDF-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C[C@H](CCO)NC(=O)CCCCC#N	594318114	346847199	/nfs/dbraw/zinc/84/71/99/346847199.db2.gz	KWZMGVGRYBSIFE-SECBINFHSA-N	0	0	198.266	0.957	10	30		ACEERN
C[C@H](O)CCNC(=O)CCCCC#N	594301407	346847221	/nfs/dbraw/zinc/84/72/21/346847221.db2.gz	MUDXZKHAGZYLDF-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N[C@@H](C)CC#N	594258373	346847246	/nfs/dbraw/zinc/84/72/46/346847246.db2.gz	JKFUCNIAUKNTLN-WPRPVWTQSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N[C@H](C)CC#N	594258371	346847268	/nfs/dbraw/zinc/84/72/68/346847268.db2.gz	JKFUCNIAUKNTLN-SCZZXKLOSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@](C)(CO)C(=O)NC[C@@H](C)C#N	594287149	346847278	/nfs/dbraw/zinc/84/72/78/346847278.db2.gz	PXDZJGFDDPAMMF-WPRPVWTQSA-N	0	0	198.266	0.671	10	30		ACEERN
CC[C@](C)(CO)C(=O)N[C@H](C)CC#N	594258370	346847284	/nfs/dbraw/zinc/84/72/84/346847284.db2.gz	JKFUCNIAUKNTLN-PSASIEDQSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@](C)(CO)C(=O)N(C)CCC#N	594254265	346847320	/nfs/dbraw/zinc/84/73/20/346847320.db2.gz	BJMIQGGJHXPXOX-SNVBAGLBSA-N	0	0	198.266	0.767	10	30		ACEERN
C[C@H](CO)N(C)C(=O)CCCCC#N	594330405	346847327	/nfs/dbraw/zinc/84/73/27/346847327.db2.gz	WVGDHEYGGYRZIA-SECBINFHSA-N	0	0	198.266	0.910	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@](C)(CC)CO	594259942	346847330	/nfs/dbraw/zinc/84/73/30/346847330.db2.gz	OLEFIIBTCVRFIH-PSASIEDQSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N(C)CC#N	594255333	346847339	/nfs/dbraw/zinc/84/73/39/346847339.db2.gz	BSMKGYSNFZIFOW-VIFPVBQESA-N	0	0	184.239	0.377	10	30		ACEERN
CC(C)(O)CNC(=O)CCCCC#N	594303948	346847350	/nfs/dbraw/zinc/84/73/50/346847350.db2.gz	KPQXACXISYZSNE-UHFFFAOYSA-N	0	0	198.266	0.957	10	30		ACEERN
CN(CC#N)C(=O)CN1CC(C)(C)C1	594256070	346847361	/nfs/dbraw/zinc/84/73/61/346847361.db2.gz	LWJNSYFAUSBNLZ-UHFFFAOYSA-N	0	0	195.266	0.310	10	30		ACEERN
CC[C@](C)(CO)C(=O)N[C@@H](C)C#N	594254552	346847367	/nfs/dbraw/zinc/84/73/67/346847367.db2.gz	IRHNZRSCUPKSFD-IONNQARKSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@](C)(CO)C(=O)NC[C@@H](C)C#N	594287148	346847377	/nfs/dbraw/zinc/84/73/77/346847377.db2.gz	PXDZJGFDDPAMMF-WCBMZHEXSA-N	0	0	198.266	0.671	10	30		ACEERN
CC[C@](C)(CO)C(=O)NCC#N	594257661	346847397	/nfs/dbraw/zinc/84/73/97/346847397.db2.gz	KUWTWWGLOYOPEN-MRVPVSSYSA-N	0	0	170.212	0.035	10	30		ACEERN
C[C@@H](CCO)NC(=O)CCCCC#N	594318115	346847423	/nfs/dbraw/zinc/84/74/23/346847423.db2.gz	KWZMGVGRYBSIFE-VIFPVBQESA-N	0	0	198.266	0.957	10	30		ACEERN
CC[C@](C)(CO)C(=O)N(C)CC#N	594255332	346847427	/nfs/dbraw/zinc/84/74/27/346847427.db2.gz	BSMKGYSNFZIFOW-SECBINFHSA-N	0	0	184.239	0.377	10	30		ACEERN
CC[C@@](C)(CO)C(=O)NCCCC#N	594338097	346847473	/nfs/dbraw/zinc/84/74/73/346847473.db2.gz	ZZXJFBOCZCOHIN-JTQLQIEISA-N	0	0	198.266	0.815	10	30		ACEERN
CC[C@](C)(CO)C(=O)NC[C@H](C)C#N	594287146	346847510	/nfs/dbraw/zinc/84/75/10/346847510.db2.gz	PXDZJGFDDPAMMF-PSASIEDQSA-N	0	0	198.266	0.671	10	30		ACEERN
C[C@@H](O)CN(C)C(=O)CCCCC#N	594307158	346847523	/nfs/dbraw/zinc/84/75/23/346847523.db2.gz	DTUOMSAYDLDSGQ-SECBINFHSA-N	0	0	198.266	0.910	10	30		ACEERN
CC[C@](C)(CO)C(=O)NCCCC#N	594338098	346847527	/nfs/dbraw/zinc/84/75/27/346847527.db2.gz	ZZXJFBOCZCOHIN-SNVBAGLBSA-N	0	0	198.266	0.815	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N(C)CCC#N	594254264	346847531	/nfs/dbraw/zinc/84/75/31/346847531.db2.gz	BJMIQGGJHXPXOX-JTQLQIEISA-N	0	0	198.266	0.767	10	30		ACEERN
CN(CCCO)C(=O)CCCCC#N	594355759	346847746	/nfs/dbraw/zinc/84/77/46/346847746.db2.gz	QEZJXRBVLFKSIP-UHFFFAOYSA-N	0	0	198.266	0.911	10	30		ACEERN
CC[C@](C)(CO)C(=O)N1CC(C#N)C1	594364962	346847901	/nfs/dbraw/zinc/84/79/01/346847901.db2.gz	PIFIGJKJIAVWDF-SNVBAGLBSA-N	0	0	196.250	0.377	10	30		ACEERN
N#CCCCCC(=O)N[C@H]1C[C@@H](O)C1	594421091	346847951	/nfs/dbraw/zinc/84/79/51/346847951.db2.gz	LXZVHIBCGJQDAA-DTORHVGOSA-N	0	0	196.250	0.710	10	30		ACEERN
COCC1(CNC(=O)[C@@H](C)C#N)CC1	594395638	346847966	/nfs/dbraw/zinc/84/79/66/346847966.db2.gz	BBMIMROAOPXAGA-QMMMGPOBSA-N	0	0	196.250	0.689	10	30		ACEERN
COCC1(CNC(=O)CC#N)CC1	594397717	346847999	/nfs/dbraw/zinc/84/79/99/346847999.db2.gz	NBGMPWQOJNENGK-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
CC[C@@](C)(CO)C(=O)N1CC(C#N)C1	594364961	346848307	/nfs/dbraw/zinc/84/83/07/346848307.db2.gz	PIFIGJKJIAVWDF-JTQLQIEISA-N	0	0	196.250	0.377	10	30		ACEERN
CNC(=O)N[C@H]1CCCC[C@@H]1C#N	594686507	346850264	/nfs/dbraw/zinc/85/02/64/346850264.db2.gz	NUTDDCOCAIBDTH-SFYZADRCSA-N	0	0	181.239	0.998	10	30		ACEERN
CNC(=O)N[C@H]1CCCC[C@H]1C#N	594686508	346850283	/nfs/dbraw/zinc/85/02/83/346850283.db2.gz	NUTDDCOCAIBDTH-YUMQZZPRSA-N	0	0	181.239	0.998	10	30		ACEERN
N#CCCN1CC(CC#N)C1	594716274	346850417	/nfs/dbraw/zinc/85/04/17/346850417.db2.gz	NWUSILFPSYXPRM-UHFFFAOYSA-N	0	0	149.197	0.746	10	30		ACEERN
N#CCCNCCO[C@@H]1CC1(F)F	594716760	346850648	/nfs/dbraw/zinc/85/06/48/346850648.db2.gz	VHEFGTUNDCFWSN-SSDOTTSWSA-N	0	0	190.193	0.914	10	30		ACEERN
CNC(=O)N[C@@H]1CCCC[C@H]1C#N	594686506	346850567	/nfs/dbraw/zinc/85/05/67/346850567.db2.gz	NUTDDCOCAIBDTH-JGVFFNPUSA-N	0	0	181.239	0.998	10	30		ACEERN
CNC(=O)N[C@@H]1CCCC[C@@H]1C#N	594686505	346850710	/nfs/dbraw/zinc/85/07/10/346850710.db2.gz	NUTDDCOCAIBDTH-HTQZYQBOSA-N	0	0	181.239	0.998	10	30		ACEERN
N#CCCNCCO[C@H]1CC1(F)F	594716761	346850759	/nfs/dbraw/zinc/85/07/59/346850759.db2.gz	VHEFGTUNDCFWSN-ZETCQYMHSA-N	0	0	190.193	0.914	10	30		ACEERN
COCCC1CN(CCC#N)C1	594718503	346851072	/nfs/dbraw/zinc/85/10/72/346851072.db2.gz	RNFKYASIHBZLAK-UHFFFAOYSA-N	0	0	168.240	0.868	10	30		ACEERN
Cc1cncc(CCNCCC#N)n1	594731977	346851364	/nfs/dbraw/zinc/85/13/64/346851364.db2.gz	IEINVQBEHFQBAX-UHFFFAOYSA-N	0	0	190.250	0.831	10	30		ACEERN
N#Cc1ncn(CC2(C#N)CCC2)n1	594882526	346852000	/nfs/dbraw/zinc/85/20/00/346852000.db2.gz	USCSQXCTLMIIAJ-UHFFFAOYSA-N	0	0	187.206	0.844	10	30		ACEERN
CCNC(=O)N1CC(CC#N)C1	594826035	346852098	/nfs/dbraw/zinc/85/20/98/346852098.db2.gz	RXHJTGDWQUUACR-UHFFFAOYSA-N	0	0	167.212	0.561	10	30		ACEERN
CC1(C)C[C@H](n2cnc(C#N)n2)CO1	594882498	346852104	/nfs/dbraw/zinc/85/21/04/346852104.db2.gz	SYEAWFOSFBNJAZ-ZETCQYMHSA-N	0	0	192.222	0.890	10	30		ACEERN
CCS(=O)(=O)N1CC(CC#N)C1	594826612	346852122	/nfs/dbraw/zinc/85/21/22/346852122.db2.gz	KLFRDMGSQKVORW-UHFFFAOYSA-N	0	0	188.252	0.182	10	30		ACEERN
CCC(=O)N1CC(CC#N)C1	594827546	346852202	/nfs/dbraw/zinc/85/22/02/346852202.db2.gz	PKUHHZLHTJDSTE-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
CC1(C)C[C@@H](n2cnc(C#N)n2)CO1	594882497	346852253	/nfs/dbraw/zinc/85/22/53/346852253.db2.gz	SYEAWFOSFBNJAZ-SSDOTTSWSA-N	0	0	192.222	0.890	10	30		ACEERN
Cc1nnnn1CC1(C#N)CCC1	594890212	346852528	/nfs/dbraw/zinc/85/25/28/346852528.db2.gz	AETJPMIYWIOYAE-UHFFFAOYSA-N	0	0	177.211	0.675	10	30		ACEERN
N#CC1(Cn2cnccc2=O)CCC1	594890658	346852682	/nfs/dbraw/zinc/85/26/82/346852682.db2.gz	QQZOCCXUKIAFMP-UHFFFAOYSA-N	0	0	189.218	0.937	10	30		ACEERN
Cn1ncn(CC2(C#N)CCC2)c1=O	594894956	346853448	/nfs/dbraw/zinc/85/34/48/346853448.db2.gz	XDDQBFQGILGTPH-UHFFFAOYSA-N	0	0	192.222	0.276	10	30		ACEERN
COC[C@H](Cn1ccnc1C#N)OC	594893577	346853451	/nfs/dbraw/zinc/85/34/51/346853451.db2.gz	DTLFOOZGFRJYPX-QMMMGPOBSA-N	0	0	195.222	0.416	10	30		ACEERN
COC[C@@H](Cn1ccnc1C#N)OC	594893575	346853538	/nfs/dbraw/zinc/85/35/38/346853538.db2.gz	DTLFOOZGFRJYPX-MRVPVSSYSA-N	0	0	195.222	0.416	10	30		ACEERN
Cc1nn(CC2(C#N)CCC2)c(=O)o1	594916877	346855200	/nfs/dbraw/zinc/85/52/00/346855200.db2.gz	MCCIBDODEMUSTR-UHFFFAOYSA-N	0	0	193.206	0.839	10	30		ACEERN
Cc1nn(CC2(CC#N)CC2)c(=O)o1	594917197	346855238	/nfs/dbraw/zinc/85/52/38/346855238.db2.gz	QCVDUXWTQLBKMU-UHFFFAOYSA-N	0	0	193.206	0.839	10	30		ACEERN
Cc1nn(CCCCC#N)c(=O)o1	594911000	346855354	/nfs/dbraw/zinc/85/53/54/346855354.db2.gz	WQJGGNOMHDNCCK-UHFFFAOYSA-N	0	0	181.195	0.839	10	30		ACEERN
CCN1CC[C@H](N(CC)CC#N)C1=O	595300362	346857366	/nfs/dbraw/zinc/85/73/66/346857366.db2.gz	AVIRWMAWGLHJEH-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CO[C@@H](CN(C)CC#N)[C@H]1CCOC1	595303816	346857901	/nfs/dbraw/zinc/85/79/01/346857901.db2.gz	BTKDIDFQLGUGPY-UWVGGRQHSA-N	0	0	198.266	0.493	10	30		ACEERN
COC[C@H](CN(C)CC#N)OC	595303665	346858027	/nfs/dbraw/zinc/85/80/27/346858027.db2.gz	ADQDRVXLXVHFTF-QMMMGPOBSA-N	0	0	172.228	0.103	10	30		ACEERN
CO[C@H](CN(C)CC#N)[C@H]1CCOC1	595303818	346858058	/nfs/dbraw/zinc/85/80/58/346858058.db2.gz	BTKDIDFQLGUGPY-VHSXEESVSA-N	0	0	198.266	0.493	10	30		ACEERN
CO[C@H](CN(C)CC#N)[C@@H]1CCOC1	595303814	346858106	/nfs/dbraw/zinc/85/81/06/346858106.db2.gz	BTKDIDFQLGUGPY-NXEZZACHSA-N	0	0	198.266	0.493	10	30		ACEERN
CN(CC#N)CCO[C@@H]1CC1(F)F	595306203	346858161	/nfs/dbraw/zinc/85/81/61/346858161.db2.gz	MEGKIHXBERBLRZ-SSDOTTSWSA-N	0	0	190.193	0.866	10	30		ACEERN
COC[C@@H](CN(C)CC#N)OC	595303655	346858167	/nfs/dbraw/zinc/85/81/67/346858167.db2.gz	ADQDRVXLXVHFTF-MRVPVSSYSA-N	0	0	172.228	0.103	10	30		ACEERN
COC[C@@H](CN(CC#N)C1CC1)OC	595301383	346858198	/nfs/dbraw/zinc/85/81/98/346858198.db2.gz	JRWASLPMQREGBS-SNVBAGLBSA-N	0	0	198.266	0.636	10	30		ACEERN
COC[C@H](CN(CC#N)C1CC1)OC	595301382	346858218	/nfs/dbraw/zinc/85/82/18/346858218.db2.gz	JRWASLPMQREGBS-JTQLQIEISA-N	0	0	198.266	0.636	10	30		ACEERN
COc1cc(CN(C)CC#N)on1	595304315	346858253	/nfs/dbraw/zinc/85/82/53/346858253.db2.gz	CLSICGAJICMHRQ-UHFFFAOYSA-N	0	0	181.195	0.639	10	30		ACEERN
CO[C@@H](CN(C)CC#N)[C@@H]1CCOC1	595303819	346858256	/nfs/dbraw/zinc/85/82/56/346858256.db2.gz	BTKDIDFQLGUGPY-ZJUUUORDSA-N	0	0	198.266	0.493	10	30		ACEERN
CCc1nnc([C@H](C)N(C)CC#N)[nH]1	595305672	346858278	/nfs/dbraw/zinc/85/82/78/346858278.db2.gz	IPCKTZOYLYRCFA-ZETCQYMHSA-N	0	0	193.254	0.883	10	30		ACEERN
CCc1nnc([C@@H](C)N(C)CC#N)[nH]1	595305671	346858285	/nfs/dbraw/zinc/85/82/85/346858285.db2.gz	IPCKTZOYLYRCFA-SSDOTTSWSA-N	0	0	193.254	0.883	10	30		ACEERN
CCN(CC#N)C[C@H](COC)OC	595301709	346858313	/nfs/dbraw/zinc/85/83/13/346858313.db2.gz	NHKDBFKYLJFQKT-SECBINFHSA-N	0	0	186.255	0.493	10	30		ACEERN
CCN(CC#N)C[C@@H](COC)OC	595301716	346858327	/nfs/dbraw/zinc/85/83/27/346858327.db2.gz	NHKDBFKYLJFQKT-VIFPVBQESA-N	0	0	186.255	0.493	10	30		ACEERN
CCN(C(C)=O)[C@H](C)C#N	595355739	346858757	/nfs/dbraw/zinc/85/87/57/346858757.db2.gz	FGFHGZIFMHVPRA-ZCFIWIBFSA-N	0	0	140.186	0.767	10	30		ACEERN
CC(=O)N1CC[C@@](C)(C#N)C1	595369099	346858794	/nfs/dbraw/zinc/85/87/94/346858794.db2.gz	NNPTVGGEWYJBHL-QMMMGPOBSA-N	0	0	152.197	0.768	10	30		ACEERN
CCN(C(C)=O)[C@@H](C)C#N	595355710	346858830	/nfs/dbraw/zinc/85/88/30/346858830.db2.gz	FGFHGZIFMHVPRA-LURJTMIESA-N	0	0	140.186	0.767	10	30		ACEERN
COC[C@H](CN(C)CCC#N)OC	595341559	346858857	/nfs/dbraw/zinc/85/88/57/346858857.db2.gz	COBTUEFUJXODIT-VIFPVBQESA-N	0	0	186.255	0.493	10	30		ACEERN
CN(CCC#N)C[C@]1(O)CCCOC1	595343521	346858868	/nfs/dbraw/zinc/85/88/68/346858868.db2.gz	HORBHCUTNWKCRE-SNVBAGLBSA-N	0	0	198.266	0.373	10	30		ACEERN
C[C@]1(C#N)CCN(S(C)(=O)=O)C1	595371646	346858902	/nfs/dbraw/zinc/85/89/02/346858902.db2.gz	KXVQODASHFVQDA-SSDOTTSWSA-N	0	0	188.252	0.182	10	30		ACEERN
CN(C)C(=O)N1CC[C@](C)(C#N)C1	595371759	346858936	/nfs/dbraw/zinc/85/89/36/346858936.db2.gz	MCCIEUUPWZKXSJ-SECBINFHSA-N	0	0	181.239	0.904	10	30		ACEERN
C[C@@]1(C#N)CCN(S(C)(=O)=O)C1	595371647	346859080	/nfs/dbraw/zinc/85/90/80/346859080.db2.gz	KXVQODASHFVQDA-ZETCQYMHSA-N	0	0	188.252	0.182	10	30		ACEERN
CN(CCC#N)C[C@@]1(O)CCCOC1	595343520	346858994	/nfs/dbraw/zinc/85/89/94/346858994.db2.gz	HORBHCUTNWKCRE-JTQLQIEISA-N	0	0	198.266	0.373	10	30		ACEERN
N#CCNC(=O)C12CC(C1)C2	599232600	346903148	/nfs/dbraw/zinc/90/31/48/346903148.db2.gz	BXOCGDUKHZJJFH-UHFFFAOYSA-N	0	0	150.181	0.426	10	30		ACEERN
CC(=O)N1CC[C@](C)(C#N)C1	595369094	346859075	/nfs/dbraw/zinc/85/90/75/346859075.db2.gz	NNPTVGGEWYJBHL-MRVPVSSYSA-N	0	0	152.197	0.768	10	30		ACEERN
CN(C)C(=O)N1CC[C@@](C)(C#N)C1	595371760	346859261	/nfs/dbraw/zinc/85/92/61/346859261.db2.gz	MCCIEUUPWZKXSJ-VIFPVBQESA-N	0	0	181.239	0.904	10	30		ACEERN
COC[C@@H](CN(C)CCC#N)OC	595341558	346859332	/nfs/dbraw/zinc/85/93/32/346859332.db2.gz	COBTUEFUJXODIT-SECBINFHSA-N	0	0	186.255	0.493	10	30		ACEERN
COC[C@H](CN1CC(C)(C#N)C1)OC	595465575	346859800	/nfs/dbraw/zinc/85/98/00/346859800.db2.gz	CEZOUXOGBCUDRS-VIFPVBQESA-N	0	0	198.266	0.493	10	30		ACEERN
COC[C@@H](CN1CC(C)(C#N)C1)OC	595465574	346859836	/nfs/dbraw/zinc/85/98/36/346859836.db2.gz	CEZOUXOGBCUDRS-SECBINFHSA-N	0	0	198.266	0.493	10	30		ACEERN
C[C@H](O)[C@@H]1CN(CCCC#N)CCO1	595541351	346860235	/nfs/dbraw/zinc/86/02/35/346860235.db2.gz	KNGHIDHCTZDFJE-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
CN(C)C(=O)C1([NH2+]CCCC#N)CC1	595536512	346860259	/nfs/dbraw/zinc/86/02/59/346860259.db2.gz	YWELGRCEOURAAZ-UHFFFAOYSA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@@H](O)[C@H]1CN(CCCC#N)CCO1	595541350	346860477	/nfs/dbraw/zinc/86/04/77/346860477.db2.gz	KNGHIDHCTZDFJE-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@H](O)[C@H]1CN(CCCC#N)CCO1	595541352	346860606	/nfs/dbraw/zinc/86/06/06/346860606.db2.gz	KNGHIDHCTZDFJE-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@@H](O)[C@@H]1CN(CCCC#N)CCO1	595541353	346860778	/nfs/dbraw/zinc/86/07/78/346860778.db2.gz	KNGHIDHCTZDFJE-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
N#CCN1CC[C@H](Cn2ccnn2)C1	595604005	346860985	/nfs/dbraw/zinc/86/09/85/346860985.db2.gz	BZTYGGGMIAQSHW-VIFPVBQESA-N	0	0	191.238	0.124	10	30		ACEERN
N#CCN1CC[C@@H](Cn2ccnn2)C1	595604004	346861036	/nfs/dbraw/zinc/86/10/36/346861036.db2.gz	BZTYGGGMIAQSHW-SECBINFHSA-N	0	0	191.238	0.124	10	30		ACEERN
COC[C@@H](NCC#N)C1CCOCC1	595617657	346861217	/nfs/dbraw/zinc/86/12/17/346861217.db2.gz	XVVTXAYNDKWQHF-SNVBAGLBSA-N	0	0	198.266	0.541	10	30		ACEERN
COC[C@H](NCC#N)C1CCOCC1	595617655	346861315	/nfs/dbraw/zinc/86/13/15/346861315.db2.gz	XVVTXAYNDKWQHF-JTQLQIEISA-N	0	0	198.266	0.541	10	30		ACEERN
N#CCN[C@H](CO)C1CCC1	595616036	346861370	/nfs/dbraw/zinc/86/13/70/346861370.db2.gz	LFYWGVRUBIHYHT-MRVPVSSYSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCN[C@@H](CO)C1CCC1	595616037	346861378	/nfs/dbraw/zinc/86/13/78/346861378.db2.gz	LFYWGVRUBIHYHT-QMMMGPOBSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCN1CC[C@@H](O)C(F)(F)C1	595659858	346861414	/nfs/dbraw/zinc/86/14/14/346861414.db2.gz	BBMIASDOUFRMQR-ZCFIWIBFSA-N	0	0	176.166	0.212	10	30		ACEERN
N#CCN1CC[C@H](O)C(F)(F)C1	595659848	346861417	/nfs/dbraw/zinc/86/14/17/346861417.db2.gz	BBMIASDOUFRMQR-LURJTMIESA-N	0	0	176.166	0.212	10	30		ACEERN
N#CCCN1CC[C@H](O)C(F)(F)C1	595663142	346861978	/nfs/dbraw/zinc/86/19/78/346861978.db2.gz	RRVWQIHKNJYBPO-ZETCQYMHSA-N	0	0	190.193	0.602	10	30		ACEERN
N#CCCN1CC[C@@H](O)C(F)(F)C1	595663141	346862017	/nfs/dbraw/zinc/86/20/17/346862017.db2.gz	RRVWQIHKNJYBPO-SSDOTTSWSA-N	0	0	190.193	0.602	10	30		ACEERN
COC(=O)C12CC(CN1CC#N)C2	595678804	346862063	/nfs/dbraw/zinc/86/20/63/346862063.db2.gz	WZNZFPLKKOROFR-UHFFFAOYSA-N	0	0	180.207	0.147	10	30		ACEERN
C=CCN1CC2CC1(C(=O)OC)C2	595675116	346862202	/nfs/dbraw/zinc/86/22/02/346862202.db2.gz	OFFUJTOLGBGSCN-UHFFFAOYSA-N	0	0	181.235	0.810	10	30		ACEERN
C[C@]12COC[C@@]1(C)CN(CC#N)C2	595688864	346862211	/nfs/dbraw/zinc/86/22/11/346862211.db2.gz	JLAHLUNTERWUTI-AOOOYVTPSA-N	0	0	180.251	0.868	10	30		ACEERN
COC(=O)C12CC(CN1CCC#N)C2	595677999	346862427	/nfs/dbraw/zinc/86/24/27/346862427.db2.gz	NQHHTSDGKZAYIM-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
CC#CCN1CC2CC1(C(=O)OC)C2	595673760	346862433	/nfs/dbraw/zinc/86/24/33/346862433.db2.gz	FFJIHTCKOQKKHN-UHFFFAOYSA-N	0	0	193.246	0.647	10	30		ACEERN
N#CCCN1CC[C@@]2(O)C[C@H]2C1	595762927	346863267	/nfs/dbraw/zinc/86/32/67/346863267.db2.gz	CFOQJOVVIKFJQU-DTWKUNHWSA-N	0	0	166.224	0.357	10	30		ACEERN
COC(=O)[C@@](C)(CCF)NCC#N	595770345	346863591	/nfs/dbraw/zinc/86/35/91/346863591.db2.gz	RDRGQBQLLMEDEL-MRVPVSSYSA-N	0	0	188.202	0.391	10	30		ACEERN
N#CCN[C@H]1C[C@@H](O)C12CCC2	595777002	346863738	/nfs/dbraw/zinc/86/37/38/346863738.db2.gz	DZBZNTGMLGNQAT-JGVFFNPUSA-N	0	0	166.224	0.403	10	30		ACEERN
COC(=O)[C@](C)(CCF)NCC#N	595770347	346863793	/nfs/dbraw/zinc/86/37/93/346863793.db2.gz	RDRGQBQLLMEDEL-QMMMGPOBSA-N	0	0	188.202	0.391	10	30		ACEERN
N#CCN[C@@H]1C[C@@H](O)C12CCC2	595777001	346863917	/nfs/dbraw/zinc/86/39/17/346863917.db2.gz	DZBZNTGMLGNQAT-HTQZYQBOSA-N	0	0	166.224	0.403	10	30		ACEERN
CCN(CCC(=O)NC)[C@@H](C)C#N	595811272	346864295	/nfs/dbraw/zinc/86/42/95/346864295.db2.gz	AEXPOYRVLBGTKH-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CC[C@@H](O)CN(CC)[C@@H](C)C#N	595812041	346864477	/nfs/dbraw/zinc/86/44/77/346864477.db2.gz	CKEXAOULIUMHJW-DTWKUNHWSA-N	0	0	170.256	0.991	10	30		ACEERN
CCN(CCC(=O)NC)[C@H](C)C#N	595811262	346864650	/nfs/dbraw/zinc/86/46/50/346864650.db2.gz	AEXPOYRVLBGTKH-MRVPVSSYSA-N	0	0	183.255	0.356	10	30		ACEERN
CC[C@@H](O)CN(CC)[C@H](C)C#N	595812044	346864665	/nfs/dbraw/zinc/86/46/65/346864665.db2.gz	CKEXAOULIUMHJW-RKDXNWHRSA-N	0	0	170.256	0.991	10	30		ACEERN
CC[C@H](O)CN(CC)[C@@H](C)C#N	595812043	346864670	/nfs/dbraw/zinc/86/46/70/346864670.db2.gz	CKEXAOULIUMHJW-IUCAKERBSA-N	0	0	170.256	0.991	10	30		ACEERN
CC[C@H](O)CN(CC)[C@H](C)C#N	595812040	346864687	/nfs/dbraw/zinc/86/46/87/346864687.db2.gz	CKEXAOULIUMHJW-BDAKNGLRSA-N	0	0	170.256	0.991	10	30		ACEERN
CCN(C)C(=O)CN(CC)[C@H](C)C#N	595812089	346864870	/nfs/dbraw/zinc/86/48/70/346864870.db2.gz	CNUQWWBLRKUEKM-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(Cc1ncnn1C)[C@@H](C)C#N	595812086	346864897	/nfs/dbraw/zinc/86/48/97/346864897.db2.gz	CNMLLMMSKJWIFG-QMMMGPOBSA-N	0	0	193.254	0.549	10	30		ACEERN
CCN(C)C(=O)CN(CC)[C@@H](C)C#N	595812090	346864947	/nfs/dbraw/zinc/86/49/47/346864947.db2.gz	CNUQWWBLRKUEKM-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(CCCCO)[C@H](C)C#N	595812826	346864999	/nfs/dbraw/zinc/86/49/99/346864999.db2.gz	IOWBFIGDPDHJFJ-SECBINFHSA-N	0	0	170.256	0.993	10	30		ACEERN
CCN(Cc1ncnn1C)[C@H](C)C#N	595812084	346865018	/nfs/dbraw/zinc/86/50/18/346865018.db2.gz	CNMLLMMSKJWIFG-MRVPVSSYSA-N	0	0	193.254	0.549	10	30		ACEERN
CCN(CCCCO)[C@@H](C)C#N	595812828	346865085	/nfs/dbraw/zinc/86/50/85/346865085.db2.gz	IOWBFIGDPDHJFJ-VIFPVBQESA-N	0	0	170.256	0.993	10	30		ACEERN
CCN(C[C@@H]1COCCO1)[C@H](C)C#N	595817208	346865459	/nfs/dbraw/zinc/86/54/59/346865459.db2.gz	IBXWGJZMSUQQNO-NXEZZACHSA-N	0	0	198.266	0.636	10	30		ACEERN
CCN(CCC(=O)N(C)C)[C@H](C)C#N	595814800	346865396	/nfs/dbraw/zinc/86/53/96/346865396.db2.gz	XSSZCLGMBSHPFG-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(C[C@H]1COCCO1)[C@H](C)C#N	595817212	346865436	/nfs/dbraw/zinc/86/54/36/346865436.db2.gz	IBXWGJZMSUQQNO-ZJUUUORDSA-N	0	0	198.266	0.636	10	30		ACEERN
CCN(C[C@@H]1COCCO1)[C@@H](C)C#N	595817211	346865439	/nfs/dbraw/zinc/86/54/39/346865439.db2.gz	IBXWGJZMSUQQNO-VHSXEESVSA-N	0	0	198.266	0.636	10	30		ACEERN
CCN(CCC(=O)N(C)C)[C@@H](C)C#N	595814801	346865472	/nfs/dbraw/zinc/86/54/72/346865472.db2.gz	XSSZCLGMBSHPFG-VIFPVBQESA-N	0	0	197.282	0.699	10	30		ACEERN
CCN(C[C@H]1COCCO1)[C@@H](C)C#N	595817209	346865565	/nfs/dbraw/zinc/86/55/65/346865565.db2.gz	IBXWGJZMSUQQNO-UWVGGRQHSA-N	0	0	198.266	0.636	10	30		ACEERN
N#CCN1CC[C@H]2COC[C@@H]2C1	595831305	346865915	/nfs/dbraw/zinc/86/59/15/346865915.db2.gz	NROKPBRKFNXTBP-IUCAKERBSA-N	0	0	166.224	0.478	10	30		ACEERN
N#CCN1CC[C@H]2COC[C@H]2C1	595831304	346865941	/nfs/dbraw/zinc/86/59/41/346865941.db2.gz	NROKPBRKFNXTBP-DTWKUNHWSA-N	0	0	166.224	0.478	10	30		ACEERN
CCN(C[C@@H](C)CO)[C@@H](C)C#N	595821392	346866125	/nfs/dbraw/zinc/86/61/25/346866125.db2.gz	VFKXTTRHYYAWDT-BDAKNGLRSA-N	0	0	170.256	0.849	10	30		ACEERN
CCN(C[C@H](C)CO)[C@H](C)C#N	595821393	346866197	/nfs/dbraw/zinc/86/61/97/346866197.db2.gz	VFKXTTRHYYAWDT-DTWKUNHWSA-N	0	0	170.256	0.849	10	30		ACEERN
CCN(C[C@H](C)CO)[C@@H](C)C#N	595821394	346866216	/nfs/dbraw/zinc/86/62/16/346866216.db2.gz	VFKXTTRHYYAWDT-IUCAKERBSA-N	0	0	170.256	0.849	10	30		ACEERN
CCN(C[C@@H](C)CO)[C@H](C)C#N	595821395	346866308	/nfs/dbraw/zinc/86/63/08/346866308.db2.gz	VFKXTTRHYYAWDT-RKDXNWHRSA-N	0	0	170.256	0.849	10	30		ACEERN
N#CCN1CC[C@@H]2COC[C@H]2C1	595831307	346866385	/nfs/dbraw/zinc/86/63/85/346866385.db2.gz	NROKPBRKFNXTBP-RKDXNWHRSA-N	0	0	166.224	0.478	10	30		ACEERN
N#CCN1CC[C@@H]2COC[C@@H]2C1	595831302	346866497	/nfs/dbraw/zinc/86/64/97/346866497.db2.gz	NROKPBRKFNXTBP-BDAKNGLRSA-N	0	0	166.224	0.478	10	30		ACEERN
COC(=O)CCN1CC[C@@](C)(C#N)C1	595834316	346866849	/nfs/dbraw/zinc/86/68/49/346866849.db2.gz	KSCGDIDCDTXDGE-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
CCNC(=O)CN1CC[C@@](C)(C#N)C1	595836005	346866886	/nfs/dbraw/zinc/86/68/86/346866886.db2.gz	UPNGYWMSHMFEJX-JTQLQIEISA-N	0	0	195.266	0.358	10	30		ACEERN
CN(C)C(=O)CN1CC[C@](C)(C#N)C1	595835473	346866912	/nfs/dbraw/zinc/86/69/12/346866912.db2.gz	QTTAOEKMVVTMOD-SNVBAGLBSA-N	0	0	195.266	0.310	10	30		ACEERN
COC(=O)CN1CC[C@@](C)(C#N)C1	595834634	346866920	/nfs/dbraw/zinc/86/69/20/346866920.db2.gz	NCMRJNBULVVUCB-VIFPVBQESA-N	0	0	182.223	0.395	10	30		ACEERN
N#CCCN1CCC2(COC2)C1	595835074	346866928	/nfs/dbraw/zinc/86/69/28/346866928.db2.gz	NIPFZVZXJUJHMI-UHFFFAOYSA-N	0	0	166.224	0.622	10	30		ACEERN
CCNC(=O)CN1CC[C@](C)(C#N)C1	595836006	346866959	/nfs/dbraw/zinc/86/69/59/346866959.db2.gz	UPNGYWMSHMFEJX-SNVBAGLBSA-N	0	0	195.266	0.358	10	30		ACEERN
COC(=O)CN1CC[C@](C)(C#N)C1	595834631	346866969	/nfs/dbraw/zinc/86/69/69/346866969.db2.gz	NCMRJNBULVVUCB-SECBINFHSA-N	0	0	182.223	0.395	10	30		ACEERN
CCOC(=O)CN1CC[C@](C)(C#N)C1	595832355	346866972	/nfs/dbraw/zinc/86/69/72/346866972.db2.gz	BEKNTONOBOQJBT-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
COCCN1CC[C@](C)(C#N)C1	595835363	346866994	/nfs/dbraw/zinc/86/69/94/346866994.db2.gz	OWEOJTWRCUFNQJ-SECBINFHSA-N	0	0	168.240	0.868	10	30		ACEERN
CN(C)C(=O)CN1CC[C@@](C)(C#N)C1	595835472	346867286	/nfs/dbraw/zinc/86/72/86/346867286.db2.gz	QTTAOEKMVVTMOD-JTQLQIEISA-N	0	0	195.266	0.310	10	30		ACEERN
C[C@@]1(C#N)CCN(CC#N)C1	595834169	346867248	/nfs/dbraw/zinc/86/72/48/346867248.db2.gz	KADJLTFABCAIEA-QMMMGPOBSA-N	0	0	149.197	0.746	10	30		ACEERN
C[C@]1(C#N)CCN(CC#N)C1	595834147	346867337	/nfs/dbraw/zinc/86/73/37/346867337.db2.gz	KADJLTFABCAIEA-MRVPVSSYSA-N	0	0	149.197	0.746	10	30		ACEERN
COC(=O)[C@@H](C)N1CC[C@](C)(C#N)C1	595836373	346867398	/nfs/dbraw/zinc/86/73/98/346867398.db2.gz	YSNLMYZVBFKMNW-PSASIEDQSA-N	0	0	196.250	0.783	10	30		ACEERN
COC(=O)CCN1CC[C@](C)(C#N)C1	595834317	346867419	/nfs/dbraw/zinc/86/74/19/346867419.db2.gz	KSCGDIDCDTXDGE-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
COC(=O)[C@H](C)N1CC[C@](C)(C#N)C1	595836375	346867509	/nfs/dbraw/zinc/86/75/09/346867509.db2.gz	YSNLMYZVBFKMNW-WCBMZHEXSA-N	0	0	196.250	0.783	10	30		ACEERN
COCCN1CC[C@@](C)(C#N)C1	595835364	346867512	/nfs/dbraw/zinc/86/75/12/346867512.db2.gz	OWEOJTWRCUFNQJ-VIFPVBQESA-N	0	0	168.240	0.868	10	30		ACEERN
COC(=O)[C@@H](C)N1CC[C@@](C)(C#N)C1	595836374	346867523	/nfs/dbraw/zinc/86/75/23/346867523.db2.gz	YSNLMYZVBFKMNW-SCZZXKLOSA-N	0	0	196.250	0.783	10	30		ACEERN
COC(=O)[C@H](C)N1CC[C@@](C)(C#N)C1	595836376	346867543	/nfs/dbraw/zinc/86/75/43/346867543.db2.gz	YSNLMYZVBFKMNW-WPRPVWTQSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCN1CCC2(COC2)C1	595834887	346867556	/nfs/dbraw/zinc/86/75/56/346867556.db2.gz	QFTVVTRBEFILKC-UHFFFAOYSA-N	0	0	152.197	0.232	10	30		ACEERN
CCOC(=O)CN1CC[C@@](C)(C#N)C1	595832354	346867561	/nfs/dbraw/zinc/86/75/61/346867561.db2.gz	BEKNTONOBOQJBT-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
CC[C@@H](C(N)=O)N1CC[C@@](C)(C#N)C1	595839028	346867832	/nfs/dbraw/zinc/86/78/32/346867832.db2.gz	GFJMAJJEHRSIMP-WPRPVWTQSA-N	0	0	195.266	0.486	10	30		ACEERN
CC[C@H](C(N)=O)N1CC[C@](C)(C#N)C1	595839024	346867860	/nfs/dbraw/zinc/86/78/60/346867860.db2.gz	GFJMAJJEHRSIMP-PSASIEDQSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@]1(C#N)CCN(CCO)C1	595838538	346867867	/nfs/dbraw/zinc/86/78/67/346867867.db2.gz	WDLKLPLJMSEETK-MRVPVSSYSA-N	0	0	154.213	0.214	10	30		ACEERN
COC[C@@H](O)CN1CC[C@@](C)(C#N)C1	595839783	346867876	/nfs/dbraw/zinc/86/78/76/346867876.db2.gz	LLHMZSNBCRIPMS-UWVGGRQHSA-N	0	0	198.266	0.229	10	30		ACEERN
CC[C@@H](C(N)=O)N1CC[C@](C)(C#N)C1	595839027	346867899	/nfs/dbraw/zinc/86/78/99/346867899.db2.gz	GFJMAJJEHRSIMP-WCBMZHEXSA-N	0	0	195.266	0.486	10	30		ACEERN
COC[C@@H](O)CN1CC[C@](C)(C#N)C1	595839784	346867935	/nfs/dbraw/zinc/86/79/35/346867935.db2.gz	LLHMZSNBCRIPMS-VHSXEESVSA-N	0	0	198.266	0.229	10	30		ACEERN
C[C@@]1(C#N)CCN(Cc2cn[nH]n2)C1	595840418	346868059	/nfs/dbraw/zinc/86/80/59/346868059.db2.gz	AYAANBOANNMQAM-VIFPVBQESA-N	0	0	191.238	0.540	10	30		ACEERN
C[C@@]1(C#N)CCN(CCO)C1	595838539	346868089	/nfs/dbraw/zinc/86/80/89/346868089.db2.gz	WDLKLPLJMSEETK-QMMMGPOBSA-N	0	0	154.213	0.214	10	30		ACEERN
C[C@]1(C#N)CCN([C@H]2CCNC2=O)C1	595838556	346868124	/nfs/dbraw/zinc/86/81/24/346868124.db2.gz	WKJRGSSWFIAPBD-WCBMZHEXSA-N	0	0	193.250	0.110	10	30		ACEERN
COC[C@H](O)CN1CC[C@](C)(C#N)C1	595839782	346868133	/nfs/dbraw/zinc/86/81/33/346868133.db2.gz	LLHMZSNBCRIPMS-NXEZZACHSA-N	0	0	198.266	0.229	10	30		ACEERN
C[C@@]1(C#N)CCN([C@@H]2CCNC2=O)C1	595838555	346868186	/nfs/dbraw/zinc/86/81/86/346868186.db2.gz	WKJRGSSWFIAPBD-SCZZXKLOSA-N	0	0	193.250	0.110	10	30		ACEERN
C[C@@]1(C#N)CCN(CCOCCO)C1	595839546	346868207	/nfs/dbraw/zinc/86/82/07/346868207.db2.gz	JDJCBKKFOQUZKP-JTQLQIEISA-N	0	0	198.266	0.231	10	30		ACEERN
C[C@@]1(C#N)CCN([C@H]2CCNC2=O)C1	595838557	346868286	/nfs/dbraw/zinc/86/82/86/346868286.db2.gz	WKJRGSSWFIAPBD-WPRPVWTQSA-N	0	0	193.250	0.110	10	30		ACEERN
C[C@]1(C#N)CCN(Cc2cn[nH]n2)C1	595840417	346868367	/nfs/dbraw/zinc/86/83/67/346868367.db2.gz	AYAANBOANNMQAM-SECBINFHSA-N	0	0	191.238	0.540	10	30		ACEERN
C[C@]1(C#N)CCN([C@@H]2CCNC2=O)C1	595838554	346868425	/nfs/dbraw/zinc/86/84/25/346868425.db2.gz	WKJRGSSWFIAPBD-PSASIEDQSA-N	0	0	193.250	0.110	10	30		ACEERN
C[C@]1(C#N)CCN(CCOCCO)C1	595839549	346868588	/nfs/dbraw/zinc/86/85/88/346868588.db2.gz	JDJCBKKFOQUZKP-SNVBAGLBSA-N	0	0	198.266	0.231	10	30		ACEERN
COC[C@H](O)CN1CC[C@@](C)(C#N)C1	595839785	346868634	/nfs/dbraw/zinc/86/86/34/346868634.db2.gz	LLHMZSNBCRIPMS-ZJUUUORDSA-N	0	0	198.266	0.229	10	30		ACEERN
CC[C@H](C(N)=O)N1CC[C@@](C)(C#N)C1	595839025	346868658	/nfs/dbraw/zinc/86/86/58/346868658.db2.gz	GFJMAJJEHRSIMP-SCZZXKLOSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@]1(C)CO	595868274	346869786	/nfs/dbraw/zinc/86/97/86/346869786.db2.gz	ADLZCZVCIQEEDU-DTWKUNHWSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@@H]1CN(CC#N)C[C@]1(C)CO	595868276	346869818	/nfs/dbraw/zinc/86/98/18/346869818.db2.gz	ADLZCZVCIQEEDU-RKDXNWHRSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@@H]1[C@@H](C)N(CC#N)CCN1CC#N	595884665	346869819	/nfs/dbraw/zinc/86/98/19/346869819.db2.gz	AWJWDWAGFGBNOW-NXEZZACHSA-N	0	0	192.266	0.428	10	30		ACEERN
C[C@@H]1CN(CC#N)C[C@@]1(C)CO	595868273	346869839	/nfs/dbraw/zinc/86/98/39/346869839.db2.gz	ADLZCZVCIQEEDU-BDAKNGLRSA-N	0	0	168.240	0.460	10	30		ACEERN
C[C@H]1[C@H](C)N(CC#N)CCN1CC#N	595884666	346869886	/nfs/dbraw/zinc/86/98/86/346869886.db2.gz	AWJWDWAGFGBNOW-UWVGGRQHSA-N	0	0	192.266	0.428	10	30		ACEERN
CCOC(=O)C12CC(CN1CC#N)C2	595860265	346869941	/nfs/dbraw/zinc/86/99/41/346869941.db2.gz	QKVSCMVXSRGAOF-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@H]1[C@@H](C)N(CC#N)CCN1CC#N	595884660	346870031	/nfs/dbraw/zinc/87/00/31/346870031.db2.gz	AWJWDWAGFGBNOW-AOOOYVTPSA-N	0	0	192.266	0.428	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@@]1(C)CO	595868275	346870107	/nfs/dbraw/zinc/87/01/07/346870107.db2.gz	ADLZCZVCIQEEDU-IUCAKERBSA-N	0	0	168.240	0.460	10	30		ACEERN
COC(=O)[C@H]1C[C@@H](N(C)CCC#N)C1	595851747	346870150	/nfs/dbraw/zinc/87/01/50/346870150.db2.gz	KEXIPYYBNKHJNX-DTORHVGOSA-N	0	0	196.250	0.783	10	30		ACEERN
COC(=O)[C@H]1C[C@@H](N(C)CC#N)C1	595853711	346870195	/nfs/dbraw/zinc/87/01/95/346870195.db2.gz	XKOFUNKOSVJXSO-OCAPTIKFSA-N	0	0	182.223	0.393	10	30		ACEERN
N#CCN1CCc2nccnc2C1	595865237	346870211	/nfs/dbraw/zinc/87/02/11/346870211.db2.gz	UINZXFACTGPMDA-UHFFFAOYSA-N	0	0	174.207	0.358	10	30		ACEERN
N#CCCN1CCc2nccnc2C1	595863614	346870277	/nfs/dbraw/zinc/87/02/77/346870277.db2.gz	NBPVTBBDVMTWPJ-UHFFFAOYSA-N	0	0	188.234	0.748	10	30		ACEERN
C[C@@]1(C(F)F)CN(CC#N)CCO1	595917707	346870968	/nfs/dbraw/zinc/87/09/68/346870968.db2.gz	RPYGXELDHXRJGD-QMMMGPOBSA-N	0	0	190.193	0.866	10	30		ACEERN
C[C@]1(C(F)F)CN(CC#N)CCO1	595917706	346870981	/nfs/dbraw/zinc/87/09/81/346870981.db2.gz	RPYGXELDHXRJGD-MRVPVSSYSA-N	0	0	190.193	0.866	10	30		ACEERN
C[C@@H]1CCN1c1cc(C#N)cnn1	596086774	346873329	/nfs/dbraw/zinc/87/33/29/346873329.db2.gz	DAWKDSMCEVKXHR-SSDOTTSWSA-N	0	0	174.207	0.947	10	30		ACEERN
C[C@H]1CCN1c1cc(C#N)cnn1	596086787	346873482	/nfs/dbraw/zinc/87/34/82/346873482.db2.gz	DAWKDSMCEVKXHR-ZETCQYMHSA-N	0	0	174.207	0.947	10	30		ACEERN
CC1CN(c2cc(C#N)cnn2)C1	596218868	346873859	/nfs/dbraw/zinc/87/38/59/346873859.db2.gz	NDWNMKZXGCOSOB-UHFFFAOYSA-N	0	0	174.207	0.804	10	30		ACEERN
N#CC1(Cn2cccnc2=O)CCC1	596249996	346873927	/nfs/dbraw/zinc/87/39/27/346873927.db2.gz	FBZLAWQRPJKSPU-UHFFFAOYSA-N	0	0	189.218	0.937	10	30		ACEERN
CC1(F)CN(c2cc(C#N)cnn2)C1	596223156	346873953	/nfs/dbraw/zinc/87/39/53/346873953.db2.gz	NCNIWMVWINRMAR-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
N#Cc1ccn(C[C@@H]2COCCO2)c1	596264589	346874530	/nfs/dbraw/zinc/87/45/30/346874530.db2.gz	KGUBEQOYSVIBRP-SNVBAGLBSA-N	0	0	192.218	0.775	10	30		ACEERN
N#Cc1ccn(C[C@H]2COCCO2)c1	596264587	346874539	/nfs/dbraw/zinc/87/45/39/346874539.db2.gz	KGUBEQOYSVIBRP-JTQLQIEISA-N	0	0	192.218	0.775	10	30		ACEERN
N#Cc1cnc(N[C@H]2C[C@H](O)C2)cn1	596555504	346878691	/nfs/dbraw/zinc/87/86/91/346878691.db2.gz	GENKJRKWQHRFAM-FKQCQYRASA-N	0	0	190.206	0.283	10	30		ACEERN
Cn1ncnc1N1CC[C@@](C)(C#N)C1	596531064	346878750	/nfs/dbraw/zinc/87/87/50/346878750.db2.gz	HSEDYCYCQDZYCR-VIFPVBQESA-N	0	0	191.238	0.555	10	30		ACEERN
Cn1ncnc1N1CC[C@](C)(C#N)C1	596531063	346878758	/nfs/dbraw/zinc/87/87/58/346878758.db2.gz	HSEDYCYCQDZYCR-SECBINFHSA-N	0	0	191.238	0.555	10	30		ACEERN
C[C@H]1CN(C(=O)[C@@H](C)CC#N)CCO1	596696190	346879104	/nfs/dbraw/zinc/87/91/04/346879104.db2.gz	YFBNBKYVWAMYQO-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1ccncc1	596674546	346879181	/nfs/dbraw/zinc/87/91/81/346879181.db2.gz	IEXWDWRIOPGGIQ-QMMMGPOBSA-N	0	0	189.218	0.992	10	30		ACEERN
COC[C@H](C)NC(=O)[C@H](C)CC#N	596631291	346879194	/nfs/dbraw/zinc/87/91/94/346879194.db2.gz	NMYDNYGPTZDLER-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC1	596672883	346879205	/nfs/dbraw/zinc/87/92/05/346879205.db2.gz	DXFYKPATJPLVHD-SSDOTTSWSA-N	0	0	152.197	0.768	10	30		ACEERN
C[C@H]1CN(C(=O)[C@H](C)CC#N)CCO1	596696186	346879283	/nfs/dbraw/zinc/87/92/83/346879283.db2.gz	YFBNBKYVWAMYQO-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H](C)NC(=O)[C@@H](C)CC#N	596631289	346879298	/nfs/dbraw/zinc/87/92/98/346879298.db2.gz	NMYDNYGPTZDLER-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
COC[C@H](C)NC(=O)[C@@H](C)CC#N	596631299	346879314	/nfs/dbraw/zinc/87/93/14/346879314.db2.gz	NMYDNYGPTZDLER-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CCNC(=O)CC1(C#N)CCOCC1	596623735	346879337	/nfs/dbraw/zinc/87/93/37/346879337.db2.gz	DRPRWERPDDPILU-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C[C@@H]1CN(C(=O)[C@H](C)CC#N)CCO1	596696191	346879395	/nfs/dbraw/zinc/87/93/95/346879395.db2.gz	YFBNBKYVWAMYQO-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H](C)NC(=O)[C@H](C)CC#N	596631284	346879408	/nfs/dbraw/zinc/87/94/08/346879408.db2.gz	NMYDNYGPTZDLER-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCO[C@H](C)C1	596696188	346879417	/nfs/dbraw/zinc/87/94/17/346879417.db2.gz	YFBNBKYVWAMYQO-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC1	596672884	346879467	/nfs/dbraw/zinc/87/94/67/346879467.db2.gz	DXFYKPATJPLVHD-ZETCQYMHSA-N	0	0	152.197	0.768	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1ccncc1	596674545	346879495	/nfs/dbraw/zinc/87/94/95/346879495.db2.gz	IEXWDWRIOPGGIQ-MRVPVSSYSA-N	0	0	189.218	0.992	10	30		ACEERN
CCCN(CCO)C(=O)[C@H](C)CC#N	596773451	346879784	/nfs/dbraw/zinc/87/97/84/346879784.db2.gz	NWCQMEFBBZNAAP-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cn[nH]c1	596789331	346879820	/nfs/dbraw/zinc/87/98/20/346879820.db2.gz	GBFAZPJJBOCBBG-LURJTMIESA-N	0	0	178.195	0.898	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H](C)CO	596775789	346879844	/nfs/dbraw/zinc/87/98/44/346879844.db2.gz	VPUCHKPSOQOCOC-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@H](O)CNC(=O)[C@@H](C)CC#N	596774189	346879855	/nfs/dbraw/zinc/87/98/55/346879855.db2.gz	PFNQNIQBABYVQJ-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@H](C)CC#N	596764932	346879898	/nfs/dbraw/zinc/87/98/98/346879898.db2.gz	JVVVYNRNHCGYSY-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
COC(=O)CCNC(=O)[C@@H](C)CC#N	596722742	346879958	/nfs/dbraw/zinc/87/99/58/346879958.db2.gz	LRQJGHKEIYULPT-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
COC(=O)CCNC(=O)[C@H](C)CC#N	596722741	346879979	/nfs/dbraw/zinc/87/99/79/346879979.db2.gz	LRQJGHKEIYULPT-SSDOTTSWSA-N	0	0	198.222	0.215	10	30		ACEERN
CC[C@@H](CO)NC(=O)[C@@H](C)CC#N	596764933	346879986	/nfs/dbraw/zinc/87/99/86/346879986.db2.gz	JVVVYNRNHCGYSY-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC[C@@H](O)C1	596775576	346880090	/nfs/dbraw/zinc/88/00/90/346880090.db2.gz	YAAFXQDQSDDWLD-RKDXNWHRSA-N	0	0	196.250	0.519	10	30		ACEERN
CCN(CCO)C(=O)[C@H](C)CC#N	596774284	346880000	/nfs/dbraw/zinc/88/00/00/346880000.db2.gz	QQIVMOIGXAPUTC-MRVPVSSYSA-N	0	0	184.239	0.377	10	30		ACEERN
C[C@@H](CO)NC(=O)[C@@H](C)CC#N	596775788	346880006	/nfs/dbraw/zinc/88/00/06/346880006.db2.gz	VPUCHKPSOQOCOC-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
COC(=O)CN(C)C(=O)[C@H](C)CC#N	596724621	346880010	/nfs/dbraw/zinc/88/00/10/346880010.db2.gz	SNAOPUUALYDLHO-SSDOTTSWSA-N	0	0	198.222	0.168	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC[C@@H](O)C1	596775574	346880015	/nfs/dbraw/zinc/88/00/15/346880015.db2.gz	YAAFXQDQSDDWLD-DTWKUNHWSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC[C@H](O)C1	596775573	346880020	/nfs/dbraw/zinc/88/00/20/346880020.db2.gz	YAAFXQDQSDDWLD-BDAKNGLRSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC[C@H](O)C1	596775575	346880069	/nfs/dbraw/zinc/88/00/69/346880069.db2.gz	YAAFXQDQSDDWLD-IUCAKERBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CNC(=O)[C@H](C)CC#N	596774193	346880085	/nfs/dbraw/zinc/88/00/85/346880085.db2.gz	PFNQNIQBABYVQJ-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
CCN(CCO)C(=O)[C@@H](C)CC#N	596774285	346880107	/nfs/dbraw/zinc/88/01/07/346880107.db2.gz	QQIVMOIGXAPUTC-QMMMGPOBSA-N	0	0	184.239	0.377	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCCO	596767451	346880139	/nfs/dbraw/zinc/88/01/39/346880139.db2.gz	XEICUISTXZBGGT-SSDOTTSWSA-N	0	0	170.212	0.035	10	30		ACEERN
CC[C@H](CO)NC(=O)[C@@H](C)CC#N	596764931	346880161	/nfs/dbraw/zinc/88/01/61/346880161.db2.gz	JVVVYNRNHCGYSY-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
COC(=O)[C@H](C)NC(=O)[C@@H](C)CC#N	596717240	346880194	/nfs/dbraw/zinc/88/01/94/346880194.db2.gz	GSCDQAMWPCCGMA-BQBZGAKWSA-N	0	0	198.222	0.214	10	30		ACEERN
CC[C@H](CO)NC(=O)[C@H](C)CC#N	596764930	346880196	/nfs/dbraw/zinc/88/01/96/346880196.db2.gz	JVVVYNRNHCGYSY-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@@H](O)CNC(=O)[C@H](C)CC#N	596774192	346880218	/nfs/dbraw/zinc/88/02/18/346880218.db2.gz	PFNQNIQBABYVQJ-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@@H](C)O	596774191	346880225	/nfs/dbraw/zinc/88/02/25/346880225.db2.gz	PFNQNIQBABYVQJ-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCCO	596767452	346880248	/nfs/dbraw/zinc/88/02/48/346880248.db2.gz	XEICUISTXZBGGT-ZETCQYMHSA-N	0	0	170.212	0.035	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cnn(C)c1	596782628	346880251	/nfs/dbraw/zinc/88/02/51/346880251.db2.gz	AMSWKAPLQOXYMJ-ZETCQYMHSA-N	0	0	192.222	0.908	10	30		ACEERN
CCCN(CCO)C(=O)[C@@H](C)CC#N	596773452	346880254	/nfs/dbraw/zinc/88/02/54/346880254.db2.gz	NWCQMEFBBZNAAP-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cnn(C)c1	596782627	346880266	/nfs/dbraw/zinc/88/02/66/346880266.db2.gz	AMSWKAPLQOXYMJ-SSDOTTSWSA-N	0	0	192.222	0.908	10	30		ACEERN
C[C@@H](CO)NC(=O)[C@H](C)CC#N	596775791	346880279	/nfs/dbraw/zinc/88/02/79/346880279.db2.gz	VPUCHKPSOQOCOC-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
COC(=O)CN(C)C(=O)[C@@H](C)CC#N	596724622	346880282	/nfs/dbraw/zinc/88/02/82/346880282.db2.gz	SNAOPUUALYDLHO-ZETCQYMHSA-N	0	0	198.222	0.168	10	30		ACEERN
C[C@H](CO)NC(=O)[C@H](C)CC#N	596775790	346880294	/nfs/dbraw/zinc/88/02/94/346880294.db2.gz	VPUCHKPSOQOCOC-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
COC(=O)[C@H](C)NC(=O)[C@H](C)CC#N	596717359	346880299	/nfs/dbraw/zinc/88/02/99/346880299.db2.gz	GSCDQAMWPCCGMA-RQJHMYQMSA-N	0	0	198.222	0.214	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cn[nH]c1	596789333	346880320	/nfs/dbraw/zinc/88/03/20/346880320.db2.gz	GBFAZPJJBOCBBG-ZCFIWIBFSA-N	0	0	178.195	0.898	10	30		ACEERN
CCOC(=O)CNC(=O)[C@@H](C)CC#N	596844017	346880494	/nfs/dbraw/zinc/88/04/94/346880494.db2.gz	XKUPTYJSBJDKCU-ZETCQYMHSA-N	0	0	198.222	0.215	10	30		ACEERN
COCCN(C)C(=O)[C@@H](C)CC#N	596870945	346880530	/nfs/dbraw/zinc/88/05/30/346880530.db2.gz	CIHPUVXANMBNOQ-QMMMGPOBSA-N	0	0	184.239	0.641	10	30		ACEERN
COCCN(C)C(=O)[C@H](C)CC#N	596870944	346880540	/nfs/dbraw/zinc/88/05/40/346880540.db2.gz	CIHPUVXANMBNOQ-MRVPVSSYSA-N	0	0	184.239	0.641	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H](C)CC#N	596915909	346880552	/nfs/dbraw/zinc/88/05/52/346880552.db2.gz	CZMZRPXXZPLJTP-QMMMGPOBSA-N	0	0	179.223	0.908	10	30		ACEERN
CCOC(=O)CNC(=O)[C@H](C)CC#N	596844016	346880556	/nfs/dbraw/zinc/88/05/56/346880556.db2.gz	XKUPTYJSBJDKCU-SSDOTTSWSA-N	0	0	198.222	0.215	10	30		ACEERN
CCOCCNC(=O)[C@H](C)CC#N	596829163	346880619	/nfs/dbraw/zinc/88/06/19/346880619.db2.gz	JUERESFYKSUVFX-MRVPVSSYSA-N	0	0	184.239	0.689	10	30		ACEERN
CCN(CC#N)C(=O)[C@H](C)CC#N	596915907	346880633	/nfs/dbraw/zinc/88/06/33/346880633.db2.gz	CZMZRPXXZPLJTP-MRVPVSSYSA-N	0	0	179.223	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CCC#N	596912418	346880673	/nfs/dbraw/zinc/88/06/73/346880673.db2.gz	ONHLPPWYMHUWGO-QMMMGPOBSA-N	0	0	179.223	0.908	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)CCC#N	596912417	346880765	/nfs/dbraw/zinc/88/07/65/346880765.db2.gz	ONHLPPWYMHUWGO-MRVPVSSYSA-N	0	0	179.223	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCc1cc[nH]n1	596802969	346880787	/nfs/dbraw/zinc/88/07/87/346880787.db2.gz	ZJDGASCYVRATDQ-ZETCQYMHSA-N	0	0	192.222	0.576	10	30		ACEERN
C[C@H](CC#N)C(=O)NCc1cc[nH]n1	596802968	346880838	/nfs/dbraw/zinc/88/08/38/346880838.db2.gz	ZJDGASCYVRATDQ-SSDOTTSWSA-N	0	0	192.222	0.576	10	30		ACEERN
CCOCCNC(=O)[C@@H](C)CC#N	596829164	346880873	/nfs/dbraw/zinc/88/08/73/346880873.db2.gz	JUERESFYKSUVFX-QMMMGPOBSA-N	0	0	184.239	0.689	10	30		ACEERN
CCOC1(C(=O)N[C@@H](C)C#N)CCC1	596968961	346881194	/nfs/dbraw/zinc/88/11/94/346881194.db2.gz	USBOTRQXILEOFB-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CO[C@@H](C(=O)N[C@H](C)C#N)C1CCC1	596967356	346881215	/nfs/dbraw/zinc/88/12/15/346881215.db2.gz	GUFXKMMUEBLQMM-VXNVDRBHSA-N	0	0	196.250	0.830	10	30		ACEERN
CCn1cnc(C(=O)N[C@H](C)C#N)c1	596967049	346881263	/nfs/dbraw/zinc/88/12/63/346881263.db2.gz	BVCXTTOVYWIRDN-SSDOTTSWSA-N	0	0	192.222	0.545	10	30		ACEERN
CO[C@@H]1CC[C@@H](C(=O)N[C@@H](C)C#N)C1	596968825	346881316	/nfs/dbraw/zinc/88/13/16/346881316.db2.gz	TTYVPKHQPZFMIC-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@H](C(=O)N[C@H](C)C#N)C1CCC1	596967352	346881409	/nfs/dbraw/zinc/88/14/09/346881409.db2.gz	GUFXKMMUEBLQMM-APPZFPTMSA-N	0	0	196.250	0.830	10	30		ACEERN
COC[C@@H](C)CNC(=O)[C@@H](C)CC#N	596937130	346881426	/nfs/dbraw/zinc/88/14/26/346881426.db2.gz	JGTKPQMLLJXDLE-IUCAKERBSA-N	0	0	198.266	0.935	10	30		ACEERN
COC[C@H](C)CNC(=O)[C@@H](C)CC#N	596937128	346881447	/nfs/dbraw/zinc/88/14/47/346881447.db2.gz	JGTKPQMLLJXDLE-BDAKNGLRSA-N	0	0	198.266	0.935	10	30		ACEERN
CO[C@@H]1CC[C@H](C(=O)N[C@@H](C)C#N)C1	596968828	346881481	/nfs/dbraw/zinc/88/14/81/346881481.db2.gz	TTYVPKHQPZFMIC-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
COC[C@H](C)CNC(=O)[C@H](C)CC#N	596937131	346881485	/nfs/dbraw/zinc/88/14/85/346881485.db2.gz	JGTKPQMLLJXDLE-RKDXNWHRSA-N	0	0	198.266	0.935	10	30		ACEERN
CO[C@@H](C(=O)N[C@@H](C)C#N)C1CCC1	596967355	346881502	/nfs/dbraw/zinc/88/15/02/346881502.db2.gz	GUFXKMMUEBLQMM-IONNQARKSA-N	0	0	196.250	0.830	10	30		ACEERN
COC[C@@H](C)CNC(=O)[C@H](C)CC#N	596937129	346881514	/nfs/dbraw/zinc/88/15/14/346881514.db2.gz	JGTKPQMLLJXDLE-DTWKUNHWSA-N	0	0	198.266	0.935	10	30		ACEERN
CO[C@H](C(=O)N[C@@H](C)C#N)C1CCC1	596967353	346881525	/nfs/dbraw/zinc/88/15/25/346881525.db2.gz	GUFXKMMUEBLQMM-CBAPKCEASA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@@H](C(=O)N(C)CC#N)C1CCC1	597012683	346881856	/nfs/dbraw/zinc/88/18/56/346881856.db2.gz	YTCFNABEDZEJOV-SECBINFHSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@@H]1CC[C@@H](C(=O)N(C)CC#N)C1	597011813	346881890	/nfs/dbraw/zinc/88/18/90/346881890.db2.gz	DYKAPBQYRALSFH-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCCOCC1	596992457	346881936	/nfs/dbraw/zinc/88/19/36/346881936.db2.gz	BHLPYMQJNYTABE-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@H](C)CC#N	596999281	346881947	/nfs/dbraw/zinc/88/19/47/346881947.db2.gz	UWHGOOYDTYPFTG-SFYZADRCSA-N	0	0	179.223	0.955	10	30		ACEERN
CCOC1(C(=O)N(C)CC#N)CCC1	597011945	346881960	/nfs/dbraw/zinc/88/19/60/346881960.db2.gz	IMJOUCSMOOQPLZ-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)CC#N	597012652	346881967	/nfs/dbraw/zinc/88/19/67/346881967.db2.gz	XVFCLDOTONWGTM-SSDOTTSWSA-N	0	0	165.196	0.518	10	30		ACEERN
CO[C@H](C(=O)N(C)CC#N)C1CCC1	597012684	346881983	/nfs/dbraw/zinc/88/19/83/346881983.db2.gz	YTCFNABEDZEJOV-VIFPVBQESA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@H]1CC[C@H](C(=O)N(C)CC#N)C1	597011812	346881987	/nfs/dbraw/zinc/88/19/87/346881987.db2.gz	DYKAPBQYRALSFH-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@H](C(=O)NCC#N)C1CCCC1	597029015	346881992	/nfs/dbraw/zinc/88/19/92/346881992.db2.gz	BIJFGUDZRDWDED-VIFPVBQESA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@H](C)CC#N	596999276	346882027	/nfs/dbraw/zinc/88/20/27/346882027.db2.gz	UWHGOOYDTYPFTG-HTQZYQBOSA-N	0	0	179.223	0.955	10	30		ACEERN
CO[C@@H]1CC[C@H](C(=O)NCC#N)C1	597029039	346882032	/nfs/dbraw/zinc/88/20/32/346882032.db2.gz	BYZZHCVXFKXLBF-JGVFFNPUSA-N	0	0	182.223	0.441	10	30		ACEERN
CO[C@H]1CC[C@H](C(=O)NCC#N)C1	597029041	346882054	/nfs/dbraw/zinc/88/20/54/346882054.db2.gz	BYZZHCVXFKXLBF-YUMQZZPRSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCCOCC1	596992450	346882070	/nfs/dbraw/zinc/88/20/70/346882070.db2.gz	BHLPYMQJNYTABE-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CO[C@@H](C(=O)NCC#N)C1CCCC1	597029013	346882073	/nfs/dbraw/zinc/88/20/73/346882073.db2.gz	BIJFGUDZRDWDED-SECBINFHSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H](C)CC#N	596969456	346882077	/nfs/dbraw/zinc/88/20/77/346882077.db2.gz	ZQCVTHMLKMUGBH-RQJHMYQMSA-N	0	0	165.196	0.564	10	30		ACEERN
CO[C@H]1CC[C@@H](C(=O)N(C)CC#N)C1	597011810	346882083	/nfs/dbraw/zinc/88/20/83/346882083.db2.gz	DYKAPBQYRALSFH-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@H](C)CC#N	596999283	346882090	/nfs/dbraw/zinc/88/20/90/346882090.db2.gz	UWHGOOYDTYPFTG-YUMQZZPRSA-N	0	0	179.223	0.955	10	30		ACEERN
CCc1nocc1C(=O)N(C)CC#N	597011596	346882157	/nfs/dbraw/zinc/88/21/57/346882157.db2.gz	DJBDIQBRILTLSK-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
CO[C@@H]1CC[C@H](C(=O)N(C)CC#N)C1	597011811	346882162	/nfs/dbraw/zinc/88/21/62/346882162.db2.gz	DYKAPBQYRALSFH-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@H]1CC[C@@H](C(=O)NCC#N)C1	597029040	346882169	/nfs/dbraw/zinc/88/21/69/346882169.db2.gz	BYZZHCVXFKXLBF-SFYZADRCSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H](C)CC#N	596999280	346882185	/nfs/dbraw/zinc/88/21/85/346882185.db2.gz	UWHGOOYDTYPFTG-JGVFFNPUSA-N	0	0	179.223	0.955	10	30		ACEERN
CO[C@@H]1CC[C@@H](C(=O)NCC#N)C1	597029038	346882210	/nfs/dbraw/zinc/88/22/10/346882210.db2.gz	BYZZHCVXFKXLBF-HTQZYQBOSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H](C)CC#N	596969453	346882219	/nfs/dbraw/zinc/88/22/19/346882219.db2.gz	ZQCVTHMLKMUGBH-BQBZGAKWSA-N	0	0	165.196	0.564	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CC#N	597012653	346882244	/nfs/dbraw/zinc/88/22/44/346882244.db2.gz	XVFCLDOTONWGTM-ZETCQYMHSA-N	0	0	165.196	0.518	10	30		ACEERN
C[C@@H](CC(=O)NCC#N)[C@@H]1CCCO1	597030925	346882548	/nfs/dbraw/zinc/88/25/48/346882548.db2.gz	ODPDUEUIHGJZGX-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC(=O)NCC#N)[C@H]1CCCO1	597030924	346882690	/nfs/dbraw/zinc/88/26/90/346882690.db2.gz	ODPDUEUIHGJZGX-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@@H](C(=O)NCC#N)C1CCC1	597029602	346882659	/nfs/dbraw/zinc/88/26/59/346882659.db2.gz	FZIZYOYQBGURLG-MRVPVSSYSA-N	0	0	182.223	0.441	10	30		ACEERN
CC(C)(C(=O)NCC#N)n1cccn1	597031188	346882726	/nfs/dbraw/zinc/88/27/26/346882726.db2.gz	PLEINFBEZMSKLR-UHFFFAOYSA-N	0	0	192.222	0.258	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1ccnn1C	597038602	346882739	/nfs/dbraw/zinc/88/27/39/346882739.db2.gz	PITNOOZARFQUDA-ZETCQYMHSA-N	0	0	192.222	0.908	10	30		ACEERN
CC1(C)OC[C@@H]2C[C@@]21C(=O)NCC#N	597029599	346882763	/nfs/dbraw/zinc/88/27/63/346882763.db2.gz	FXWLLYGHXKSEEG-XVKPBYJWSA-N	0	0	194.234	0.441	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(CC#N)CC#N	597032849	346882790	/nfs/dbraw/zinc/88/27/90/346882790.db2.gz	BFEUPLVNMIUSQK-QMMMGPOBSA-N	0	0	190.206	0.412	10	30		ACEERN
C[C@H](CC(=O)NCC#N)[C@H]1CCCO1	597030927	346882799	/nfs/dbraw/zinc/88/27/99/346882799.db2.gz	ODPDUEUIHGJZGX-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CCOC1(C(=O)NCC#N)CCC1	597032400	346882814	/nfs/dbraw/zinc/88/28/14/346882814.db2.gz	XHUFKBGXXKJGOA-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1ccnn1C	597038601	346882840	/nfs/dbraw/zinc/88/28/40/346882840.db2.gz	PITNOOZARFQUDA-SSDOTTSWSA-N	0	0	192.222	0.908	10	30		ACEERN
C[C@H](CC#N)C(=O)N(CC#N)CC#N	597032848	346882846	/nfs/dbraw/zinc/88/28/46/346882846.db2.gz	BFEUPLVNMIUSQK-MRVPVSSYSA-N	0	0	190.206	0.412	10	30		ACEERN
CO[C@H](C(=O)NCC#N)C1CCC1	597029603	346882854	/nfs/dbraw/zinc/88/28/54/346882854.db2.gz	FZIZYOYQBGURLG-QMMMGPOBSA-N	0	0	182.223	0.441	10	30		ACEERN
CC1(C)OC[C@H]2C[C@]21C(=O)NCC#N	597029595	346882891	/nfs/dbraw/zinc/88/28/91/346882891.db2.gz	FXWLLYGHXKSEEG-GMSGAONNSA-N	0	0	194.234	0.441	10	30		ACEERN
CCn1cnc(C(=O)NCC#N)c1	597030039	346882897	/nfs/dbraw/zinc/88/28/97/346882897.db2.gz	HYUBFIHRHAKIEK-UHFFFAOYSA-N	0	0	178.195	0.156	10	30		ACEERN
C[C@H](CC(=O)NCC#N)[C@@H]1CCCO1	597030923	346882902	/nfs/dbraw/zinc/88/29/02/346882902.db2.gz	ODPDUEUIHGJZGX-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@H](C)CC#N	597044728	346883313	/nfs/dbraw/zinc/88/33/13/346883313.db2.gz	XUJAXEWJRAGJFH-SFYZADRCSA-N	0	0	179.223	0.955	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H](C)CC#N	597044727	346883267	/nfs/dbraw/zinc/88/32/67/346883267.db2.gz	XUJAXEWJRAGJFH-JGVFFNPUSA-N	0	0	179.223	0.955	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H](C)CC#N	597044729	346883518	/nfs/dbraw/zinc/88/35/18/346883518.db2.gz	XUJAXEWJRAGJFH-YUMQZZPRSA-N	0	0	179.223	0.955	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@H](C)CC#N	597044726	346883710	/nfs/dbraw/zinc/88/37/10/346883710.db2.gz	XUJAXEWJRAGJFH-HTQZYQBOSA-N	0	0	179.223	0.955	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H]1CCCOC1	597169103	346884023	/nfs/dbraw/zinc/88/40/23/346884023.db2.gz	GJEOHDLQGDUWAB-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1CCCOC1	597169102	346884044	/nfs/dbraw/zinc/88/40/44/346884044.db2.gz	GJEOHDLQGDUWAB-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
Cc1nc(NC(=O)[C@H](C)CC#N)n[nH]1	597136833	346884048	/nfs/dbraw/zinc/88/40/48/346884048.db2.gz	JVSYITNPLXJLDI-RXMQYKEDSA-N	0	0	193.210	0.601	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)[C@@H]1CCOC1	597177104	346884060	/nfs/dbraw/zinc/88/40/60/346884060.db2.gz	RQNFCBVJPZWEJS-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@H]1CCCOC1	597169105	346884082	/nfs/dbraw/zinc/88/40/82/346884082.db2.gz	GJEOHDLQGDUWAB-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1CCCOC1	597169104	346884096	/nfs/dbraw/zinc/88/40/96/346884096.db2.gz	GJEOHDLQGDUWAB-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1(C#N)CCCC1	597156117	346884106	/nfs/dbraw/zinc/88/41/06/346884106.db2.gz	FKGXXKUASCPJFN-MRVPVSSYSA-N	0	0	194.234	0.486	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC(C)(C)C#N	597183873	346884158	/nfs/dbraw/zinc/88/41/58/346884158.db2.gz	XWQJAOCAVQIHER-ZETCQYMHSA-N	0	0	179.223	0.955	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)[C@H]1CCOC1	597177103	346884159	/nfs/dbraw/zinc/88/41/59/346884159.db2.gz	RQNFCBVJPZWEJS-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
Cc1nc(NC(=O)[C@@H](C)CC#N)n[nH]1	597136834	346884177	/nfs/dbraw/zinc/88/41/77/346884177.db2.gz	JVSYITNPLXJLDI-YFKPBYRVSA-N	0	0	193.210	0.601	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)[C@H]1CCOC1	597177106	346884388	/nfs/dbraw/zinc/88/43/88/346884388.db2.gz	RQNFCBVJPZWEJS-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@H](O)C(=O)NC1(C#N)CCCC1	597156127	346884406	/nfs/dbraw/zinc/88/44/06/346884406.db2.gz	FKGXXKUASCPJFN-QMMMGPOBSA-N	0	0	194.234	0.486	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC[C@@H](C)C#N	597201281	346884664	/nfs/dbraw/zinc/88/46/64/346884664.db2.gz	NCAQUWVRBGPQFI-YUMQZZPRSA-N	0	0	179.223	0.812	10	30		ACEERN
Cn1nccc1CN1CC(CC#N)C1	597192951	346884676	/nfs/dbraw/zinc/88/46/76/346884676.db2.gz	AYJPNEXMZYMALW-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@H](C)CC#N	597201280	346884703	/nfs/dbraw/zinc/88/47/03/346884703.db2.gz	NCAQUWVRBGPQFI-SFYZADRCSA-N	0	0	179.223	0.812	10	30		ACEERN
Cn1cncc1CN1CC(CC#N)C1	597193596	346884716	/nfs/dbraw/zinc/88/47/16/346884716.db2.gz	HPTXLVBBKIWIRU-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
Cn1cc(CN2CC(CC#N)C2)cn1	597192841	346884745	/nfs/dbraw/zinc/88/47/45/346884745.db2.gz	OLXWARRMQPIQOU-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
Cn1ccnc1CN1CC(CC#N)C1	597193150	346884779	/nfs/dbraw/zinc/88/47/79/346884779.db2.gz	DRJRQBXCSBHKBQ-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@H](C)CC#N	597201278	346884826	/nfs/dbraw/zinc/88/48/26/346884826.db2.gz	NCAQUWVRBGPQFI-HTQZYQBOSA-N	0	0	179.223	0.812	10	30		ACEERN
N#CCC1CN(Cc2cc[nH]n2)C1	597193641	346884868	/nfs/dbraw/zinc/88/48/68/346884868.db2.gz	JTZJAOCERHOXJN-UHFFFAOYSA-N	0	0	176.223	0.755	10	30		ACEERN
Cn1ccc(CN2CC(CC#N)C2)n1	597194434	346884934	/nfs/dbraw/zinc/88/49/34/346884934.db2.gz	SXSIBYJMHSFWJS-UHFFFAOYSA-N	0	0	190.250	0.766	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@H](C)CC#N	597201279	346884959	/nfs/dbraw/zinc/88/49/59/346884959.db2.gz	NCAQUWVRBGPQFI-JGVFFNPUSA-N	0	0	179.223	0.812	10	30		ACEERN
C[C@H](O)CCNC(=O)[C@H](C)CC#N	597266537	346886042	/nfs/dbraw/zinc/88/60/42/346886042.db2.gz	FORXCGDJTOFZDX-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](O)CCNC(=O)[C@@H](C)CC#N	597266538	346886055	/nfs/dbraw/zinc/88/60/55/346886055.db2.gz	FORXCGDJTOFZDX-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
N#CC1(NC(=O)[C@@H]2[C@H]3COC[C@H]32)CC1	597249756	346886071	/nfs/dbraw/zinc/88/60/71/346886071.db2.gz	ZOKOYDGQZUPOFT-JIGDXULJSA-N	0	0	192.218	0.051	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC[C@@H](C)O	597266536	346886077	/nfs/dbraw/zinc/88/60/77/346886077.db2.gz	FORXCGDJTOFZDX-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)NCC1(O)CCC1	597280087	346886082	/nfs/dbraw/zinc/88/60/82/346886082.db2.gz	XMNOCHMWTSFAMQ-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC1(O)CCC1	597280088	346886088	/nfs/dbraw/zinc/88/60/88/346886088.db2.gz	XMNOCHMWTSFAMQ-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@](C)(O)C1	597343032	346886641	/nfs/dbraw/zinc/88/66/41/346886641.db2.gz	UKBYXFZYXZNUDK-WPRPVWTQSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](O)CCNC(=O)[C@H](C)CC#N	597266527	346886171	/nfs/dbraw/zinc/88/61/71/346886171.db2.gz	FORXCGDJTOFZDX-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H](C)C(C)(C)O	597325082	346886626	/nfs/dbraw/zinc/88/66/26/346886626.db2.gz	CVBMJQLFKPCTEW-HTQZYQBOSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@@](C)(O)CNC(=O)[C@H](C)CC#N	597322069	346886650	/nfs/dbraw/zinc/88/66/50/346886650.db2.gz	ZSVAXIQGPRAOAY-PSASIEDQSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](O)CN(C)C(=O)[C@H](C)CC#N	597333072	346886655	/nfs/dbraw/zinc/88/66/55/346886655.db2.gz	DCNXFXWBLPKACZ-SFYZADRCSA-N	0	0	184.239	0.375	10	30		ACEERN
C[C@H](O)CN(C)C(=O)[C@@H](C)CC#N	597333074	346886661	/nfs/dbraw/zinc/88/66/61/346886661.db2.gz	DCNXFXWBLPKACZ-YUMQZZPRSA-N	0	0	184.239	0.375	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)C[C@@H](C)O	597333070	346886671	/nfs/dbraw/zinc/88/66/71/346886671.db2.gz	DCNXFXWBLPKACZ-JGVFFNPUSA-N	0	0	184.239	0.375	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CC[C@@H](C)O	597337128	346886705	/nfs/dbraw/zinc/88/67/05/346886705.db2.gz	MYNGFBSVMTXIOL-DTWKUNHWSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](CC#N)C(=O)NCC(F)F	597323955	346886733	/nfs/dbraw/zinc/88/67/33/346886733.db2.gz	CWTHYFGWZKNYKU-RXMQYKEDSA-N	0	0	176.166	0.917	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC(F)F	597323956	346886744	/nfs/dbraw/zinc/88/67/44/346886744.db2.gz	CWTHYFGWZKNYKU-YFKPBYRVSA-N	0	0	176.166	0.917	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC(C)(C)O	597317244	346886751	/nfs/dbraw/zinc/88/67/51/346886751.db2.gz	GTVAFHOUGXMDDP-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
CO[C@H]1CCN(C(=O)[C@H](C)CC#N)C1	597344203	346886756	/nfs/dbraw/zinc/88/67/56/346886756.db2.gz	JXHXXWZSPNIXCE-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](O)CCN(C)C(=O)[C@H](C)CC#N	597336879	346886765	/nfs/dbraw/zinc/88/67/65/346886765.db2.gz	MYNGFBSVMTXIOL-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@](C)(O)C1	597343029	346886766	/nfs/dbraw/zinc/88/67/66/346886766.db2.gz	UKBYXFZYXZNUDK-SCZZXKLOSA-N	0	0	196.250	0.519	10	30		ACEERN
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CO[C@@H](C)CNC(=O)[C@@H](C)CC#N	597543940	346888209	/nfs/dbraw/zinc/88/82/09/346888209.db2.gz	AQBWSGQRMGIWHE-YUMQZZPRSA-N	0	0	184.239	0.687	10	30		ACEERN
CO[C@@H](C)CNC(=O)[C@H](C)CC#N	597543939	346888213	/nfs/dbraw/zinc/88/82/13/346888213.db2.gz	AQBWSGQRMGIWHE-SFYZADRCSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)[C@@H](C)CC#N	597492784	346888216	/nfs/dbraw/zinc/88/82/16/346888216.db2.gz	JHLAAFMQJSTRCU-CIUDSAMLSA-N	0	0	198.266	0.812	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cncnc1	597515720	346888232	/nfs/dbraw/zinc/88/82/32/346888232.db2.gz	AHQPCILBZUUYMD-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC(F)C1	597495659	346888237	/nfs/dbraw/zinc/88/82/37/346888237.db2.gz	RFMDZIQQAUFPBG-ZCFIWIBFSA-N	0	0	170.187	0.716	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)[C@H](C)CC#N	597492785	346888253	/nfs/dbraw/zinc/88/82/53/346888253.db2.gz	JHLAAFMQJSTRCU-HLTSFMKQSA-N	0	0	198.266	0.812	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1nncn1C	597518375	346888276	/nfs/dbraw/zinc/88/82/76/346888276.db2.gz	NHVHFYOKVZDANJ-LURJTMIESA-N	0	0	193.210	0.303	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCCC#N	597494361	346888301	/nfs/dbraw/zinc/88/83/01/346888301.db2.gz	ITYKINQGEOEKSH-QMMMGPOBSA-N	0	0	179.223	0.956	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cncnc1	597515721	346888337	/nfs/dbraw/zinc/88/83/37/346888337.db2.gz	AHQPCILBZUUYMD-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC(F)C1	597495654	346888350	/nfs/dbraw/zinc/88/83/50/346888350.db2.gz	RFMDZIQQAUFPBG-LURJTMIESA-N	0	0	170.187	0.716	10	30		ACEERN
CO[C@H](C)CNC(=O)[C@H](C)CC#N	597543937	346888382	/nfs/dbraw/zinc/88/83/82/346888382.db2.gz	AQBWSGQRMGIWHE-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCC(C)(C)O	597531111	346888396	/nfs/dbraw/zinc/88/83/96/346888396.db2.gz	PJEMRSTUYVTHOL-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
CO[C@H](C)CNC(=O)[C@@H](C)CC#N	597543938	346888463	/nfs/dbraw/zinc/88/84/63/346888463.db2.gz	AQBWSGQRMGIWHE-JGVFFNPUSA-N	0	0	184.239	0.687	10	30		ACEERN
C[C@H](O)C[C@H](C)NC(=O)[C@H](C)CC#N	597492786	346888501	/nfs/dbraw/zinc/88/85/01/346888501.db2.gz	JHLAAFMQJSTRCU-VGMNWLOBSA-N	0	0	198.266	0.812	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@H](C)CC#N	597500082	346888505	/nfs/dbraw/zinc/88/85/05/346888505.db2.gz	ISFXWLJQMOFSRS-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@H](C)CC#N	597500079	346888545	/nfs/dbraw/zinc/88/85/45/346888545.db2.gz	ISFXWLJQMOFSRS-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H](C)CC#N	597500081	346888556	/nfs/dbraw/zinc/88/85/56/346888556.db2.gz	ISFXWLJQMOFSRS-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H](C)CC#N	597500080	346888564	/nfs/dbraw/zinc/88/85/64/346888564.db2.gz	ISFXWLJQMOFSRS-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCCC#N	597494360	346888604	/nfs/dbraw/zinc/88/86/04/346888604.db2.gz	ITYKINQGEOEKSH-MRVPVSSYSA-N	0	0	179.223	0.956	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCC(C)(C)O	597531110	346888624	/nfs/dbraw/zinc/88/86/24/346888624.db2.gz	PJEMRSTUYVTHOL-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](O)C[C@@H](C)NC(=O)[C@@H](C)CC#N	597492787	346888693	/nfs/dbraw/zinc/88/86/93/346888693.db2.gz	JHLAAFMQJSTRCU-YIZRAAEISA-N	0	0	198.266	0.812	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@H](O)C[C@H]1C	597553401	346888955	/nfs/dbraw/zinc/88/89/55/346888955.db2.gz	MJQVMNSUTXBATJ-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
CO[C@H]1CC[C@@H](C(=O)N[C@@H](C)C#N)C1	597568478	346888959	/nfs/dbraw/zinc/88/89/59/346888959.db2.gz	TTYVPKHQPZFMIC-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](CC#N)C(=O)NCC1(C#N)CC1	597608306	346888963	/nfs/dbraw/zinc/88/89/63/346888963.db2.gz	BBZPZHNOODMGQW-MRVPVSSYSA-N	0	0	191.234	0.956	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC(C)(C#N)C1	597604127	346888966	/nfs/dbraw/zinc/88/89/66/346888966.db2.gz	KMDBDHABBSZYFD-QMMMGPOBSA-N	0	0	191.234	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCOC[C@H]1C	597572158	346888968	/nfs/dbraw/zinc/88/89/68/346888968.db2.gz	VIQHXPWKXPOSJF-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CCCCO	597554324	346888973	/nfs/dbraw/zinc/88/89/73/346888973.db2.gz	UTYKXIAQXRBRDE-VIFPVBQESA-N	0	0	198.266	0.767	10	30		ACEERN
CO[C@H]1CC[C@H](C(=O)N[C@@H](C)C#N)C1	597568476	346888974	/nfs/dbraw/zinc/88/89/74/346888974.db2.gz	TTYVPKHQPZFMIC-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](O)CCCNC(=O)[C@@H](C)CC#N	597578632	346888975	/nfs/dbraw/zinc/88/89/75/346888975.db2.gz	QYMYTPSCAVRPMK-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCCCCO	597582445	346888984	/nfs/dbraw/zinc/88/89/84/346888984.db2.gz	GETXMZFGAOXRSP-SECBINFHSA-N	0	0	198.266	0.815	10	30		ACEERN
C[C@H]1C[C@H](O)CN1C(=O)[C@H](C)CC#N	597553402	346888987	/nfs/dbraw/zinc/88/89/87/346888987.db2.gz	MJQVMNSUTXBATJ-VGMNWLOBSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCF	597608833	346888991	/nfs/dbraw/zinc/88/89/91/346888991.db2.gz	GGKUHZCKVLFXLA-LURJTMIESA-N	0	0	158.176	0.622	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@@H](O)C[C@H]1C	597553399	346889028	/nfs/dbraw/zinc/88/90/28/346889028.db2.gz	MJQVMNSUTXBATJ-HLTSFMKQSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)CCCCO	597554323	346889008	/nfs/dbraw/zinc/88/90/08/346889008.db2.gz	UTYKXIAQXRBRDE-SECBINFHSA-N	0	0	198.266	0.767	10	30		ACEERN
C[C@@H](O)CCCNC(=O)[C@H](C)CC#N	597578633	346889013	/nfs/dbraw/zinc/88/90/13/346889013.db2.gz	QYMYTPSCAVRPMK-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](O)CCCNC(=O)[C@H](C)CC#N	597578630	346889023	/nfs/dbraw/zinc/88/90/23/346889023.db2.gz	QYMYTPSCAVRPMK-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCOC[C@H]1C	597572159	346889039	/nfs/dbraw/zinc/88/90/39/346889039.db2.gz	VIQHXPWKXPOSJF-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H]1[C@H]2COC[C@H]21	597601023	346889100	/nfs/dbraw/zinc/88/91/00/346889100.db2.gz	WKKKKODIGMWASW-RBXMUDONSA-N	0	0	194.234	0.297	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC1(C#N)CC1	597608307	346889075	/nfs/dbraw/zinc/88/90/75/346889075.db2.gz	BBZPZHNOODMGQW-QMMMGPOBSA-N	0	0	191.234	0.956	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCC[C@@H](C)O	597578631	346889124	/nfs/dbraw/zinc/88/91/24/346889124.db2.gz	QYMYTPSCAVRPMK-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@H]1[C@H]2COC[C@H]21	597601019	346889082	/nfs/dbraw/zinc/88/90/82/346889082.db2.gz	WKKKKODIGMWASW-HXFLIBJXSA-N	0	0	194.234	0.297	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCCCCO	597582446	346889128	/nfs/dbraw/zinc/88/91/28/346889128.db2.gz	GETXMZFGAOXRSP-VIFPVBQESA-N	0	0	198.266	0.815	10	30		ACEERN
C[C@H]1C[C@@H](O)CN1C(=O)[C@H](C)CC#N	597553400	346889140	/nfs/dbraw/zinc/88/91/40/346889140.db2.gz	MJQVMNSUTXBATJ-HRDYMLBCSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC(C)(C#N)C1	597604126	346889149	/nfs/dbraw/zinc/88/91/49/346889149.db2.gz	KMDBDHABBSZYFD-MRVPVSSYSA-N	0	0	191.234	0.908	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCF	597608843	346889187	/nfs/dbraw/zinc/88/91/87/346889187.db2.gz	GGKUHZCKVLFXLA-ZCFIWIBFSA-N	0	0	158.176	0.622	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCCOC1	597638365	346889607	/nfs/dbraw/zinc/88/96/07/346889607.db2.gz	PNLYPGJLICRTAF-MRVPVSSYSA-N	0	0	182.223	0.743	10	30		ACEERN
C[C@H](C#N)C(=O)N1COCC1(C)C	597617197	346889654	/nfs/dbraw/zinc/88/96/54/346889654.db2.gz	LGIUNOXIWRQEPV-SSDOTTSWSA-N	0	0	182.223	0.741	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCO[C@H]2C[C@H]21	597685177	346889667	/nfs/dbraw/zinc/88/96/67/346889667.db2.gz	PCRAJABZZZIAOE-HLTSFMKQSA-N	0	0	194.234	0.536	10	30		ACEERN
CCC1(O)CN(C(=O)[C@@H](C)CC#N)C1	597632715	346889677	/nfs/dbraw/zinc/88/96/77/346889677.db2.gz	PTWSCOPPKMWFMJ-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCO[C@@H]2C[C@@H]21	597685178	346889704	/nfs/dbraw/zinc/88/97/04/346889704.db2.gz	PCRAJABZZZIAOE-HRDYMLBCSA-N	0	0	194.234	0.536	10	30		ACEERN
CC1(C)COCN1C(=O)CC#N	597620944	346889715	/nfs/dbraw/zinc/88/97/15/346889715.db2.gz	WDMAKYGQMAJYRP-UHFFFAOYSA-N	0	0	168.196	0.495	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)CCCO	597621423	346889735	/nfs/dbraw/zinc/88/97/35/346889735.db2.gz	OZNLURMLORMJSI-QMMMGPOBSA-N	0	0	184.239	0.377	10	30		ACEERN
N#CC1(CC(=O)N2CCCCN2)CC1	597643961	346889808	/nfs/dbraw/zinc/88/98/08/346889808.db2.gz	VVNBHHDCJGJXML-UHFFFAOYSA-N	0	0	193.250	0.807	10	30		ACEERN
CCC1(O)CN(C(=O)[C@H](C)CC#N)C1	597632714	346889821	/nfs/dbraw/zinc/88/98/21/346889821.db2.gz	PTWSCOPPKMWFMJ-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCCOC1	597638366	346889833	/nfs/dbraw/zinc/88/98/33/346889833.db2.gz	PNLYPGJLICRTAF-QMMMGPOBSA-N	0	0	182.223	0.743	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)C1(CO)CC1	597644283	346889840	/nfs/dbraw/zinc/88/98/40/346889840.db2.gz	RLRDPRFUGGGVBO-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)CCCO	597621422	346889852	/nfs/dbraw/zinc/88/98/52/346889852.db2.gz	OZNLURMLORMJSI-MRVPVSSYSA-N	0	0	184.239	0.377	10	30		ACEERN
C[C@@H](C#N)C(=O)N1COCC1(C)C	597617198	346889892	/nfs/dbraw/zinc/88/98/92/346889892.db2.gz	LGIUNOXIWRQEPV-ZETCQYMHSA-N	0	0	182.223	0.741	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)C1(CO)CC1	597644284	346889899	/nfs/dbraw/zinc/88/98/99/346889899.db2.gz	RLRDPRFUGGGVBO-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1(CCO)CC1	597692134	346890304	/nfs/dbraw/zinc/89/03/04/346890304.db2.gz	KYSDAMCBNMUSJX-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
CCOC1CN(C(=O)[C@H](C)CC#N)C1	597700655	346890309	/nfs/dbraw/zinc/89/03/09/346890309.db2.gz	MBLOWCUNAPBQSA-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@H]1CCN1C(=O)[C@@H](C)CC#N	597694238	346890313	/nfs/dbraw/zinc/89/03/13/346890313.db2.gz	AFPZVWPUBSRODM-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1ncn(C)n1	597692324	346890355	/nfs/dbraw/zinc/89/03/55/346890355.db2.gz	NEQYQJIHEUJJSA-LURJTMIESA-N	0	0	193.210	0.303	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1ncn(C)n1	597692326	346890378	/nfs/dbraw/zinc/89/03/78/346890378.db2.gz	NEQYQJIHEUJJSA-ZCFIWIBFSA-N	0	0	193.210	0.303	10	30		ACEERN
CCN(C(=O)[C@H](C)CC#N)[C@@H](C)CO	597698458	346890381	/nfs/dbraw/zinc/89/03/81/346890381.db2.gz	JZVNCZINIMWCCZ-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC(C#N)C1	597697111	346890417	/nfs/dbraw/zinc/89/04/17/346890417.db2.gz	BKAVFNOVBYOJQM-ZETCQYMHSA-N	0	0	177.207	0.518	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1(CCO)CC1	597692132	346890428	/nfs/dbraw/zinc/89/04/28/346890428.db2.gz	KYSDAMCBNMUSJX-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
CCN(C(=O)[C@@H](C)CC#N)[C@@H](C)CO	597698460	346890436	/nfs/dbraw/zinc/89/04/36/346890436.db2.gz	JZVNCZINIMWCCZ-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC(C#N)C1	597697110	346890479	/nfs/dbraw/zinc/89/04/79/346890479.db2.gz	BKAVFNOVBYOJQM-SSDOTTSWSA-N	0	0	177.207	0.518	10	30		ACEERN
CCOC1CN(C(=O)[C@@H](C)CC#N)C1	597700656	346890484	/nfs/dbraw/zinc/89/04/84/346890484.db2.gz	MBLOWCUNAPBQSA-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@H]1CCN1C(=O)[C@H](C)CC#N	597694240	346890486	/nfs/dbraw/zinc/89/04/86/346890486.db2.gz	AFPZVWPUBSRODM-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H]1CCN1C(=O)[C@H](C)CC#N	597694237	346890489	/nfs/dbraw/zinc/89/04/89/346890489.db2.gz	AFPZVWPUBSRODM-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
COC[C@@H]1CCN1C(=O)[C@@H](C)CC#N	597694239	346890494	/nfs/dbraw/zinc/89/04/94/346890494.db2.gz	AFPZVWPUBSRODM-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
N#Cc1ccc(C(=O)N2CCOC2)[nH]1	597721937	346890663	/nfs/dbraw/zinc/89/06/63/346890663.db2.gz	AGEIPAGRKQOCKK-UHFFFAOYSA-N	0	0	191.190	0.316	10	30		ACEERN
CCC[C@@H](C)C(=O)N[C@H](C#N)CO	597745997	346892378	/nfs/dbraw/zinc/89/23/78/346892378.db2.gz	GVRPHKCJEWVTKP-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CCC12COC2	597725897	346890813	/nfs/dbraw/zinc/89/08/13/346890813.db2.gz	CRVYBJIBUWSXGN-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC1(C(=O)N2CCOC2)CCC1	597722514	346890832	/nfs/dbraw/zinc/89/08/32/346890832.db2.gz	FAKWRTYVCOPQOJ-UHFFFAOYSA-N	0	0	180.207	0.497	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CCC12COC2	597725898	346890838	/nfs/dbraw/zinc/89/08/38/346890838.db2.gz	CRVYBJIBUWSXGN-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#Cc1c[nH]c(C(=O)N2CCOC2)c1	597723579	346890877	/nfs/dbraw/zinc/89/08/77/346890877.db2.gz	OBUVSKRUMMEQGD-UHFFFAOYSA-N	0	0	191.190	0.316	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC(C)(CO)C1	597726742	346890899	/nfs/dbraw/zinc/89/08/99/346890899.db2.gz	FANSVHPSWJFGFG-MRVPVSSYSA-N	0	0	196.250	0.377	10	30		ACEERN
CC[C@H](NC(=O)[C@@H](C)CC#N)[C@H](C)O	597728076	346890925	/nfs/dbraw/zinc/89/09/25/346890925.db2.gz	MIEIBJMGIAQUFL-CIUDSAMLSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CCC12COC2	597728334	346890941	/nfs/dbraw/zinc/89/09/41/346890941.db2.gz	SCOLTXXIJHIVAA-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
CC[C@H](NC(=O)[C@@H](C)CC#N)[C@@H](C)O	597728079	346890957	/nfs/dbraw/zinc/89/09/57/346890957.db2.gz	MIEIBJMGIAQUFL-YIZRAAEISA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CCOC1	597725544	346890969	/nfs/dbraw/zinc/89/09/69/346890969.db2.gz	XSVCUPDTTQJKMR-ZETCQYMHSA-N	0	0	168.196	0.352	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC(C)(CO)C1	597726743	346891029	/nfs/dbraw/zinc/89/10/29/346891029.db2.gz	FANSVHPSWJFGFG-QMMMGPOBSA-N	0	0	196.250	0.377	10	30		ACEERN
CC1CC(C#N)(C(=O)N2CCOC2)C1	597723493	346891105	/nfs/dbraw/zinc/89/11/05/346891105.db2.gz	LXZQKSJWKRXZCX-UHFFFAOYSA-N	0	0	194.234	0.743	10	30		ACEERN
N#Cc1cc(C(=O)N2CCOC2)c[nH]1	597722020	346891110	/nfs/dbraw/zinc/89/11/10/346891110.db2.gz	DCPCIEKIPOSLMI-UHFFFAOYSA-N	0	0	191.190	0.316	10	30		ACEERN
N#CCCCCC(=O)N1CCOC1	597722649	346891121	/nfs/dbraw/zinc/89/11/21/346891121.db2.gz	GPGZWRQFFQOWQL-UHFFFAOYSA-N	0	0	182.223	0.887	10	30		ACEERN
CC[C@H](NC(=O)[C@H](C)CC#N)[C@@H](C)O	597728077	346891177	/nfs/dbraw/zinc/89/11/77/346891177.db2.gz	MIEIBJMGIAQUFL-HLTSFMKQSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](NC(=O)[C@H](C)CC#N)[C@H](C)O	597728078	346891205	/nfs/dbraw/zinc/89/12/05/346891205.db2.gz	MIEIBJMGIAQUFL-VGMNWLOBSA-N	0	0	198.266	0.812	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CCOC1	597725543	346891209	/nfs/dbraw/zinc/89/12/09/346891209.db2.gz	XSVCUPDTTQJKMR-SSDOTTSWSA-N	0	0	168.196	0.352	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CCC12COC2	597728335	346891225	/nfs/dbraw/zinc/89/12/25/346891225.db2.gz	SCOLTXXIJHIVAA-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CCCCC(=O)N1CCC12COC2	597727151	346891235	/nfs/dbraw/zinc/89/12/35/346891235.db2.gz	IEDAGSNWHGQTKA-UHFFFAOYSA-N	0	0	194.234	0.682	10	30		ACEERN
N#CC1(CC(=O)N2CCOC2)CC1	597724183	346891241	/nfs/dbraw/zinc/89/12/41/346891241.db2.gz	OVQRTWJPBPCLKU-UHFFFAOYSA-N	0	0	180.207	0.497	10	30		ACEERN
C=C/C(C)=C\CC(=O)N[C@@H](C#N)CO	597740878	346891354	/nfs/dbraw/zinc/89/13/54/346891354.db2.gz	FWBRYOZBAXWUTH-OTOXVQDCSA-N	0	0	194.234	0.509	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	597739209	346891360	/nfs/dbraw/zinc/89/13/60/346891360.db2.gz	JXUAHWNKEZMEOZ-RYPBNFRJSA-N	0	0	194.234	0.033	10	30		ACEERN
C[C@H](C(=O)N[C@H](C#N)CO)C1CC1	597740648	346891364	/nfs/dbraw/zinc/89/13/64/346891364.db2.gz	INOKYUOSSZWCOW-POYBYMJQSA-N	0	0	182.223	0.033	10	30		ACEERN
CC(C)(C(=O)N[C@H](C#N)CO)C1CC1	597736547	346891368	/nfs/dbraw/zinc/89/13/68/346891368.db2.gz	CCSZOHOEMKMGOD-MRVPVSSYSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C1CC1	597740546	346891373	/nfs/dbraw/zinc/89/13/73/346891373.db2.gz	ZZTLJBLWZNTMMM-YIZRAAEISA-N	0	0	194.234	0.033	10	30		ACEERN
C[C@@H](C(=O)N[C@H](C#N)CO)C1CCC1	597738863	346891383	/nfs/dbraw/zinc/89/13/83/346891383.db2.gz	JIIXLBJUAATIQF-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
CCC[C@@H]1C[C@H]1C(=O)N[C@H](C#N)CO	597736550	346891388	/nfs/dbraw/zinc/89/13/88/346891388.db2.gz	CDACCCZORKBJTG-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)N[C@H](C#N)CO	597739847	346891390	/nfs/dbraw/zinc/89/13/90/346891390.db2.gz	NCTKRCGKLGDBJE-BWZBUEFSSA-N	0	0	182.223	0.033	10	30		ACEERN
C[C@@H](C(=O)N[C@@H](C#N)CO)C1CC1	597740649	346891400	/nfs/dbraw/zinc/89/14/00/346891400.db2.gz	INOKYUOSSZWCOW-SVRRBLITSA-N	0	0	182.223	0.033	10	30		ACEERN
CCCC[C@@H](C)C(=O)N[C@H](C#N)CO	597737394	346891407	/nfs/dbraw/zinc/89/14/07/346891407.db2.gz	KXJGPGNVDTYCGX-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CCCC1CC1	597738057	346891413	/nfs/dbraw/zinc/89/14/13/346891413.db2.gz	OYGVLGMLBWUZFL-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)CCCC(=O)N[C@@H](C#N)CO	597738116	346891418	/nfs/dbraw/zinc/89/14/18/346891418.db2.gz	PNMNOJUSGZJZEI-VIFPVBQESA-N	0	0	198.266	0.813	10	30		ACEERN
CCC(CC)CC(=O)N[C@@H](C#N)CO	597740261	346891431	/nfs/dbraw/zinc/89/14/31/346891431.db2.gz	FPNZOKDCBJIHPK-VIFPVBQESA-N	0	0	198.266	0.813	10	30		ACEERN
CCC(C)(C)CC(=O)N[C@@H](C#N)CO	597740573	346891434	/nfs/dbraw/zinc/89/14/34/346891434.db2.gz	HCMLATQQLCBNHZ-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCC12COC2	597730697	346891446	/nfs/dbraw/zinc/89/14/46/346891446.db2.gz	HNSGZDKBEGEEKW-ZETCQYMHSA-N	0	0	180.207	0.147	10	30		ACEERN
CCC(CC)CC(=O)N[C@H](C#N)CO	597740258	346891454	/nfs/dbraw/zinc/89/14/54/346891454.db2.gz	FPNZOKDCBJIHPK-SECBINFHSA-N	0	0	198.266	0.813	10	30		ACEERN
CCC1(C(=O)N[C@H](C#N)CO)CC1	597739902	346891459	/nfs/dbraw/zinc/89/14/59/346891459.db2.gz	CRSCDKVJDLKNMR-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
Cc1cc(C(=O)N[C@@H](C#N)CO)co1	597740580	346891468	/nfs/dbraw/zinc/89/14/68/346891468.db2.gz	FGKIAPNWUHDUDL-QMMMGPOBSA-N	0	0	194.190	0.202	10	30		ACEERN
CCC(C)(C)CC(=O)N[C@H](C#N)CO	597740572	346891471	/nfs/dbraw/zinc/89/14/71/346891471.db2.gz	HCMLATQQLCBNHZ-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
CCC(C)(CC)C(=O)N[C@@H](C#N)CO	597740110	346891490	/nfs/dbraw/zinc/89/14/90/346891490.db2.gz	FEXOWPIYFXKEJD-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@@H](O)[C@H]1C	597740308	346891496	/nfs/dbraw/zinc/89/14/96/346891496.db2.gz	XXXLJDYQSZPGCS-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
CC1(CC(=O)N[C@@H](C#N)CO)CC1	597737372	346891503	/nfs/dbraw/zinc/89/15/03/346891503.db2.gz	KLRDKPFZQABVCJ-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C(C)C(C)(C)C(=O)N[C@@H](C#N)CO	597738740	346891507	/nfs/dbraw/zinc/89/15/07/346891507.db2.gz	HNXUQEUJPKTRHB-QMMMGPOBSA-N	0	0	196.250	0.589	10	30		ACEERN
C[C@H](C(=O)N[C@@H](C#N)CO)C1CC1	597740650	346891522	/nfs/dbraw/zinc/89/15/22/346891522.db2.gz	INOKYUOSSZWCOW-XPUUQOCRSA-N	0	0	182.223	0.033	10	30		ACEERN
CC[C@H](C)CCC(=O)N[C@@H](C#N)CO	597740364	346891528	/nfs/dbraw/zinc/89/15/28/346891528.db2.gz	YTXLWWTZWSJDRL-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@H](C)CCC(=O)N[C@@H](C#N)CO	597740362	346891545	/nfs/dbraw/zinc/89/15/45/346891545.db2.gz	YTXLWWTZWSJDRL-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C=C/C(C)=C/CC(=O)N[C@@H](C#N)CO	597740879	346891549	/nfs/dbraw/zinc/89/15/49/346891549.db2.gz	FWBRYOZBAXWUTH-SGDMMICCSA-N	0	0	194.234	0.509	10	30		ACEERN
CCCC(C)(C)C(=O)N[C@H](C#N)CO	597737725	346891567	/nfs/dbraw/zinc/89/15/67/346891567.db2.gz	ANPIUDREOVPEGR-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H](C#N)CO	597740816	346891574	/nfs/dbraw/zinc/89/15/74/346891574.db2.gz	QODQFJAHSWJCOR-ZETCQYMHSA-N	0	0	182.223	0.199	10	30		ACEERN
C[C@H](C(=O)N[C@@H](C#N)CO)C1CCC1	597738860	346891578	/nfs/dbraw/zinc/89/15/78/346891578.db2.gz	JIIXLBJUAATIQF-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
CCC(C)(CC)C(=O)N[C@H](C#N)CO	597740109	346891588	/nfs/dbraw/zinc/89/15/88/346891588.db2.gz	FEXOWPIYFXKEJD-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCC12COC2	597730696	346891592	/nfs/dbraw/zinc/89/15/92/346891592.db2.gz	HNSGZDKBEGEEKW-SSDOTTSWSA-N	0	0	180.207	0.147	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C#N)CO)co1	597740570	346891599	/nfs/dbraw/zinc/89/15/99/346891599.db2.gz	FGKIAPNWUHDUDL-MRVPVSSYSA-N	0	0	194.190	0.202	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C1CC1	597740545	346891603	/nfs/dbraw/zinc/89/16/03/346891603.db2.gz	ZZTLJBLWZNTMMM-HLTSFMKQSA-N	0	0	194.234	0.033	10	30		ACEERN
C[C@@H](C(=O)N[C@@H](C#N)CO)C1CCC1	597738859	346891608	/nfs/dbraw/zinc/89/16/08/346891608.db2.gz	JIIXLBJUAATIQF-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
CCC1(C(=O)N[C@@H](C#N)CO)CC1	597739904	346891610	/nfs/dbraw/zinc/89/16/10/346891610.db2.gz	CRSCDKVJDLKNMR-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)CO	597739849	346891616	/nfs/dbraw/zinc/89/16/16/346891616.db2.gz	NCTKRCGKLGDBJE-GJMOJQLCSA-N	0	0	182.223	0.033	10	30		ACEERN
CC(C)(C(=O)N[C@@H](C#N)CO)C1CC1	597736548	346891621	/nfs/dbraw/zinc/89/16/21/346891621.db2.gz	CCSZOHOEMKMGOD-QMMMGPOBSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)CCCC1CC1	597738055	346891630	/nfs/dbraw/zinc/89/16/30/346891630.db2.gz	OYGVLGMLBWUZFL-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
CCCC(C)(C)C(=O)N[C@@H](C#N)CO	597737728	346891634	/nfs/dbraw/zinc/89/16/34/346891634.db2.gz	ANPIUDREOVPEGR-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)CCCC(=O)N[C@H](C#N)CO	597738115	346891659	/nfs/dbraw/zinc/89/16/59/346891659.db2.gz	PNMNOJUSGZJZEI-SECBINFHSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@@H](C)CCC(=O)N[C@H](C#N)CO	597740365	346891666	/nfs/dbraw/zinc/89/16/66/346891666.db2.gz	YTXLWWTZWSJDRL-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](C(=O)N[C@H](C#N)CO)C1CCC1	597738861	346891675	/nfs/dbraw/zinc/89/16/75/346891675.db2.gz	JIIXLBJUAATIQF-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
CCCC[C@H](C)C(=O)N[C@H](C#N)CO	597737392	346891684	/nfs/dbraw/zinc/89/16/84/346891684.db2.gz	KXJGPGNVDTYCGX-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
CC[C@H](C)CCC(=O)N[C@H](C#N)CO	597740363	346891689	/nfs/dbraw/zinc/89/16/89/346891689.db2.gz	YTXLWWTZWSJDRL-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
C=CCC(C)(C)C(=O)N[C@@H](C#N)CO	597737182	346891695	/nfs/dbraw/zinc/89/16/95/346891695.db2.gz	JLGSEHVFQJHDBE-QMMMGPOBSA-N	0	0	196.250	0.589	10	30		ACEERN
C[C@@H](C(=O)N[C@H](C#N)CO)C1CC1	597740647	346891702	/nfs/dbraw/zinc/89/17/02/346891702.db2.gz	INOKYUOSSZWCOW-HTRCEHHLSA-N	0	0	182.223	0.033	10	30		ACEERN
CC1(CC(=O)N[C@H](C#N)CO)CC1	597737371	346891713	/nfs/dbraw/zinc/89/17/13/346891713.db2.gz	KLRDKPFZQABVCJ-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
C=C/C(C)=C/CC(=O)N[C@H](C#N)CO	597740888	346891726	/nfs/dbraw/zinc/89/17/26/346891726.db2.gz	FWBRYOZBAXWUTH-VGANXODHSA-N	0	0	194.234	0.509	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H](C#N)CO	597740815	346891732	/nfs/dbraw/zinc/89/17/32/346891732.db2.gz	QODQFJAHSWJCOR-SSDOTTSWSA-N	0	0	182.223	0.199	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@@H](O)[C@H]1C	597740306	346891737	/nfs/dbraw/zinc/89/17/37/346891737.db2.gz	XXXLJDYQSZPGCS-DJLDLDEBSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C(C)C(C)(C)C(=O)N[C@H](C#N)CO	597738739	346891742	/nfs/dbraw/zinc/89/17/42/346891742.db2.gz	HNXUQEUJPKTRHB-MRVPVSSYSA-N	0	0	196.250	0.589	10	30		ACEERN
CCCC[C@H](C)C(=O)N[C@@H](C#N)CO	597737393	346891748	/nfs/dbraw/zinc/89/17/48/346891748.db2.gz	KXJGPGNVDTYCGX-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)(C#N)C(=O)N1CCC12COC2	597731848	346891752	/nfs/dbraw/zinc/89/17/52/346891752.db2.gz	YVIAYBUEHQBZQZ-UHFFFAOYSA-N	0	0	194.234	0.537	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	597739207	346891759	/nfs/dbraw/zinc/89/17/59/346891759.db2.gz	JXUAHWNKEZMEOZ-KDXUFGMBSA-N	0	0	194.234	0.033	10	30		ACEERN
C=CCC(C)(C)C(=O)N[C@H](C#N)CO	597737181	346891764	/nfs/dbraw/zinc/89/17/64/346891764.db2.gz	JLGSEHVFQJHDBE-MRVPVSSYSA-N	0	0	196.250	0.589	10	30		ACEERN
CCC[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)CO	597736549	346891769	/nfs/dbraw/zinc/89/17/69/346891769.db2.gz	CDACCCZORKBJTG-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C/C(C)=C\CC(=O)N[C@H](C#N)CO	597740880	346891774	/nfs/dbraw/zinc/89/17/74/346891774.db2.gz	FWBRYOZBAXWUTH-USYJTPIQSA-N	0	0	194.234	0.509	10	30		ACEERN
CCCC[C@@H](C)C(=O)N[C@@H](C#N)CO	597737391	346891779	/nfs/dbraw/zinc/89/17/79/346891779.db2.gz	KXJGPGNVDTYCGX-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)[C@H](C)CCO	597822089	346893070	/nfs/dbraw/zinc/89/30/70/346893070.db2.gz	MKKQLHPLHHURPX-DTWKUNHWSA-N	0	0	198.266	0.765	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CC1CCC1	597742193	346892075	/nfs/dbraw/zinc/89/20/75/346892075.db2.gz	SXMHMSKNEPSZQJ-QMMMGPOBSA-N	0	0	182.223	0.177	10	30		ACEERN
CC(C)[C@@H](C)C(=O)N[C@H](C#N)CO	597745833	346892076	/nfs/dbraw/zinc/89/20/76/346892076.db2.gz	FQNZXOJVAWYYDC-HTQZYQBOSA-N	0	0	184.239	0.279	10	30		ACEERN
CC(C)C(C)(C)C(=O)N[C@@H](C#N)CO	597743228	346892078	/nfs/dbraw/zinc/89/20/78/346892078.db2.gz	XHFBLCMKOBMMAH-QMMMGPOBSA-N	0	0	198.266	0.669	10	30		ACEERN
CCCCC(=O)N[C@@H](C#N)CO	597746718	346892079	/nfs/dbraw/zinc/89/20/79/346892079.db2.gz	VDROSCFYPJLBOV-ZETCQYMHSA-N	0	0	170.212	0.177	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CC1CCCC1	597746175	346892081	/nfs/dbraw/zinc/89/20/81/346892081.db2.gz	LAFMZMHPWAMOAA-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)N[C@H](C#N)CO)C1	597743104	346892083	/nfs/dbraw/zinc/89/20/83/346892083.db2.gz	UOYYYNCPPDODRR-HRDYMLBCSA-N	0	0	196.250	0.423	10	30		ACEERN
CC(C)C(C)(C)C(=O)N[C@H](C#N)CO	597743227	346892086	/nfs/dbraw/zinc/89/20/86/346892086.db2.gz	XHFBLCMKOBMMAH-MRVPVSSYSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)C[C@H](C)C(=O)N[C@H](C#N)CO	597742528	346892088	/nfs/dbraw/zinc/89/20/88/346892088.db2.gz	MYBWMJARXRAXRZ-DTWKUNHWSA-N	0	0	198.266	0.669	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	597742379	346892090	/nfs/dbraw/zinc/89/20/90/346892090.db2.gz	VEUGGHFLENTXPO-HXFLIBJXSA-N	0	0	194.234	0.033	10	30		ACEERN
CC[C@@H](C)CC(=O)N[C@H](C#N)CO	597742736	346892092	/nfs/dbraw/zinc/89/20/92/346892092.db2.gz	OPKLZZUECVDTNF-HTQZYQBOSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C1CCCCC1	597746744	346892094	/nfs/dbraw/zinc/89/20/94/346892094.db2.gz	PXZGFFCUAUXYFW-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)(C)C(=O)N[C@@H](C#N)CO	597746491	346892096	/nfs/dbraw/zinc/89/20/96/346892096.db2.gz	STHVCVGEJRYZPM-LURJTMIESA-N	0	0	170.212	0.033	10	30		ACEERN
CCC[C@H](C)C(=O)N[C@H](C#N)CO	597745998	346892098	/nfs/dbraw/zinc/89/20/98/346892098.db2.gz	GVRPHKCJEWVTKP-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)c1cccs1	597745095	346892101	/nfs/dbraw/zinc/89/21/01/346892101.db2.gz	FJYBIIIGKRJHFE-ZCFIWIBFSA-N	0	0	196.231	0.362	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@@H]1CC12CCC2	597742373	346892103	/nfs/dbraw/zinc/89/21/03/346892103.db2.gz	VBCMEGGLYWJRMC-SFYZADRCSA-N	0	0	194.234	0.177	10	30		ACEERN
CC(C)CC(=O)N[C@H](C#N)CO	597744676	346892105	/nfs/dbraw/zinc/89/21/05/346892105.db2.gz	CKMWBUDSIFGLGX-SSDOTTSWSA-N	0	0	170.212	0.033	10	30		ACEERN
CC(C)(C)C(=O)N[C@H](C#N)CO	597746492	346892109	/nfs/dbraw/zinc/89/21/09/346892109.db2.gz	STHVCVGEJRYZPM-ZCFIWIBFSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC1CSC1	597746667	346892111	/nfs/dbraw/zinc/89/21/11/346892111.db2.gz	ONPVOXPLTZXQOJ-LURJTMIESA-N	0	0	184.264	0.625	10	30		ACEERN
CCC[C@@H](C)C(=O)N[C@@H](C#N)CO	597745999	346892116	/nfs/dbraw/zinc/89/21/16/346892116.db2.gz	GVRPHKCJEWVTKP-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)CC1CCC1	597742192	346892121	/nfs/dbraw/zinc/89/21/21/346892121.db2.gz	SXMHMSKNEPSZQJ-MRVPVSSYSA-N	0	0	182.223	0.177	10	30		ACEERN
CC1(C)C[C@@H]1C(=O)N[C@@H](C#N)CO	597742873	346892124	/nfs/dbraw/zinc/89/21/24/346892124.db2.gz	ZICKUTUVMHLHMA-NKWVEPMBSA-N	0	0	182.223	0.033	10	30		ACEERN
CCCCC(=O)N[C@H](C#N)CO	597746717	346892129	/nfs/dbraw/zinc/89/21/29/346892129.db2.gz	VDROSCFYPJLBOV-SSDOTTSWSA-N	0	0	170.212	0.177	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N[C@@H](C#N)CO	597743037	346892131	/nfs/dbraw/zinc/89/21/31/346892131.db2.gz	SLEBMHUWFPCVFM-BDAKNGLRSA-N	0	0	196.250	0.589	10	30		ACEERN
CC[C@H](C)CC(=O)N[C@@H](C#N)CO	597742739	346892133	/nfs/dbraw/zinc/89/21/33/346892133.db2.gz	OPKLZZUECVDTNF-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
CC1(C)CC[C@@H]1C(=O)N[C@H](C#N)CO	597742346	346892146	/nfs/dbraw/zinc/89/21/46/346892146.db2.gz	YJUSFEZODUEPGK-HTQZYQBOSA-N	0	0	196.250	0.423	10	30		ACEERN
CC1(C(=O)N[C@H](C#N)CO)CCC1	597741975	346892149	/nfs/dbraw/zinc/89/21/49/346892149.db2.gz	RBBSWFOWVOSLOY-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)N[C@@H](C#N)CO)C1	597743103	346892152	/nfs/dbraw/zinc/89/21/52/346892152.db2.gz	UOYYYNCPPDODRR-HLTSFMKQSA-N	0	0	196.250	0.423	10	30		ACEERN
CCC[C@@H](C)CC(=O)N[C@H](C#N)CO	597746330	346892156	/nfs/dbraw/zinc/89/21/56/346892156.db2.gz	IWHGDTPDLDFJBR-RKDXNWHRSA-N	0	0	198.266	0.813	10	30		ACEERN
CCC[C@H](C)CC(=O)N[C@H](C#N)CO	597746328	346892160	/nfs/dbraw/zinc/89/21/60/346892160.db2.gz	IWHGDTPDLDFJBR-DTWKUNHWSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)C[C@@H](C)C(=O)N[C@@H](C#N)CO	597742527	346892162	/nfs/dbraw/zinc/89/21/62/346892162.db2.gz	MYBWMJARXRAXRZ-BDAKNGLRSA-N	0	0	198.266	0.669	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@H]1CC=CCC1	597745070	346892165	/nfs/dbraw/zinc/89/21/65/346892165.db2.gz	GFFFPWZZSZKPLH-IUCAKERBSA-N	0	0	194.234	0.343	10	30		ACEERN
CC(C)C[C@H](C)C(=O)N[C@@H](C#N)CO	597742529	346892171	/nfs/dbraw/zinc/89/21/71/346892171.db2.gz	MYBWMJARXRAXRZ-IUCAKERBSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)[C@@H](C)C(=O)N[C@@H](C#N)CO	597745835	346892174	/nfs/dbraw/zinc/89/21/74/346892174.db2.gz	FQNZXOJVAWYYDC-SFYZADRCSA-N	0	0	184.239	0.279	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N[C@H](C#N)CO	597743038	346892177	/nfs/dbraw/zinc/89/21/77/346892177.db2.gz	SLEBMHUWFPCVFM-DTWKUNHWSA-N	0	0	196.250	0.589	10	30		ACEERN
CC(C)[C@H](C)C(=O)N[C@H](C#N)CO	597745834	346892180	/nfs/dbraw/zinc/89/21/80/346892180.db2.gz	FQNZXOJVAWYYDC-JGVFFNPUSA-N	0	0	184.239	0.279	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)N[C@H](C#N)CO)C1	597743105	346892184	/nfs/dbraw/zinc/89/21/84/346892184.db2.gz	UOYYYNCPPDODRR-IWSPIJDZSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C[C@](C)(CC)C(=O)N[C@H](C#N)CO	597743315	346892187	/nfs/dbraw/zinc/89/21/87/346892187.db2.gz	ZAQCSSSLRQVZNA-PSASIEDQSA-N	0	0	196.250	0.589	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@@H]1[C@H]2CCC[C@H]21	597742380	346892213	/nfs/dbraw/zinc/89/22/13/346892213.db2.gz	VEUGGHFLENTXPO-RBXMUDONSA-N	0	0	194.234	0.033	10	30		ACEERN
CCC(CC)C(=O)N[C@H](C#N)CO	597745498	346892199	/nfs/dbraw/zinc/89/21/99/346892199.db2.gz	KJFBWQJIDSNQLO-MRVPVSSYSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)CC(=O)N[C@@H](C#N)CO	597744678	346892203	/nfs/dbraw/zinc/89/22/03/346892203.db2.gz	CKMWBUDSIFGLGX-ZETCQYMHSA-N	0	0	170.212	0.033	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N[C@@H](C#N)CO	597743039	346892210	/nfs/dbraw/zinc/89/22/10/346892210.db2.gz	SLEBMHUWFPCVFM-IUCAKERBSA-N	0	0	196.250	0.589	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@H]1CC12CCC2	597742272	346892216	/nfs/dbraw/zinc/89/22/16/346892216.db2.gz	VBCMEGGLYWJRMC-JGVFFNPUSA-N	0	0	194.234	0.177	10	30		ACEERN
CCC[C@H](C)CC(=O)N[C@@H](C#N)CO	597746329	346892222	/nfs/dbraw/zinc/89/22/22/346892222.db2.gz	IWHGDTPDLDFJBR-IUCAKERBSA-N	0	0	198.266	0.813	10	30		ACEERN
CCCC1(C(=O)N[C@H](C#N)CO)CC1	597742933	346892225	/nfs/dbraw/zinc/89/22/25/346892225.db2.gz	ZTIYQMONRXFVTI-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)C[C@@H](C)C(=O)N[C@H](C#N)CO	597742530	346892229	/nfs/dbraw/zinc/89/22/29/346892229.db2.gz	MYBWMJARXRAXRZ-RKDXNWHRSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)N[C@@H](C#N)CO)C1	597743106	346892232	/nfs/dbraw/zinc/89/22/32/346892232.db2.gz	UOYYYNCPPDODRR-VGMNWLOBSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@H]1CC=CCC1	597745068	346892241	/nfs/dbraw/zinc/89/22/41/346892241.db2.gz	GFFFPWZZSZKPLH-DTWKUNHWSA-N	0	0	194.234	0.343	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N[C@H](C#N)CO	597743040	346892244	/nfs/dbraw/zinc/89/22/44/346892244.db2.gz	SLEBMHUWFPCVFM-RKDXNWHRSA-N	0	0	196.250	0.589	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C1CC2(CC2)C1	597741483	346892250	/nfs/dbraw/zinc/89/22/50/346892250.db2.gz	UJOGLNUNQVVARH-QMMMGPOBSA-N	0	0	194.234	0.177	10	30		ACEERN
CC1(C)C[C@@H]1C(=O)N[C@H](C#N)CO	597742874	346892265	/nfs/dbraw/zinc/89/22/65/346892265.db2.gz	ZICKUTUVMHLHMA-RNFRBKRXSA-N	0	0	182.223	0.033	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@@H]1CC=CCC1	597745066	346892268	/nfs/dbraw/zinc/89/22/68/346892268.db2.gz	GFFFPWZZSZKPLH-BDAKNGLRSA-N	0	0	194.234	0.343	10	30		ACEERN
N#C[C@H](CO)NC(=O)CC1CCCC1	597746174	346892271	/nfs/dbraw/zinc/89/22/71/346892271.db2.gz	LAFMZMHPWAMOAA-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@H]1CC12CCC2	597742271	346892274	/nfs/dbraw/zinc/89/22/74/346892274.db2.gz	VBCMEGGLYWJRMC-HTQZYQBOSA-N	0	0	194.234	0.177	10	30		ACEERN
CCC[C@H](C)C(=O)N[C@@H](C#N)CO	597746000	346892277	/nfs/dbraw/zinc/89/22/77/346892277.db2.gz	GVRPHKCJEWVTKP-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@@H](CO)NC(=O)c1cccs1	597745085	346892281	/nfs/dbraw/zinc/89/22/81/346892281.db2.gz	FJYBIIIGKRJHFE-LURJTMIESA-N	0	0	196.231	0.362	10	30		ACEERN
N#C[C@H](CO)NC(=O)CCC1CCC1	597741713	346892283	/nfs/dbraw/zinc/89/22/83/346892283.db2.gz	PUFGPDSYORVIEJ-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
C=C[C@](C)(CC)C(=O)N[C@@H](C#N)CO	597743317	346892288	/nfs/dbraw/zinc/89/22/88/346892288.db2.gz	ZAQCSSSLRQVZNA-WCBMZHEXSA-N	0	0	196.250	0.589	10	30		ACEERN
CC[C@H](C)CC(=O)N[C@H](C#N)CO	597742737	346892294	/nfs/dbraw/zinc/89/22/94/346892294.db2.gz	OPKLZZUECVDTNF-JGVFFNPUSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCCCC(=O)N[C@@H](C#N)CO	597746147	346892302	/nfs/dbraw/zinc/89/23/02/346892302.db2.gz	PMRDLVPKLYNMQD-QMMMGPOBSA-N	0	0	184.239	0.567	10	30		ACEERN
CC(C)(C)CC(=O)N[C@@H](C#N)CO	597746141	346892309	/nfs/dbraw/zinc/89/23/09/346892309.db2.gz	PJCCGPWHZRUTIV-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)(C)CC(=O)N[C@H](C#N)CO	597746140	346892314	/nfs/dbraw/zinc/89/23/14/346892314.db2.gz	PJCCGPWHZRUTIV-SSDOTTSWSA-N	0	0	184.239	0.423	10	30		ACEERN
CC1(C)CC[C@H]1C(=O)N[C@H](C#N)CO	597742348	346892317	/nfs/dbraw/zinc/89/23/17/346892317.db2.gz	YJUSFEZODUEPGK-SFYZADRCSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)C1CCCCC1	597746743	346892320	/nfs/dbraw/zinc/89/23/20/346892320.db2.gz	PXZGFFCUAUXYFW-SECBINFHSA-N	0	0	196.250	0.567	10	30		ACEERN
CCC(CC)C(=O)N[C@@H](C#N)CO	597745499	346892324	/nfs/dbraw/zinc/89/23/24/346892324.db2.gz	KJFBWQJIDSNQLO-QMMMGPOBSA-N	0	0	184.239	0.423	10	30		ACEERN
CC1(C)CC[C@H]1C(=O)N[C@@H](C#N)CO	597742349	346892328	/nfs/dbraw/zinc/89/23/28/346892328.db2.gz	YJUSFEZODUEPGK-YUMQZZPRSA-N	0	0	196.250	0.423	10	30		ACEERN
CC(C)[C@H](C)C(=O)N[C@@H](C#N)CO	597745836	346892330	/nfs/dbraw/zinc/89/23/30/346892330.db2.gz	FQNZXOJVAWYYDC-YUMQZZPRSA-N	0	0	184.239	0.279	10	30		ACEERN
CCC[C@@H](C)CC(=O)N[C@@H](C#N)CO	597746327	346892334	/nfs/dbraw/zinc/89/23/34/346892334.db2.gz	IWHGDTPDLDFJBR-BDAKNGLRSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](C#N)C(=O)NCC1CSC1	597746687	346892338	/nfs/dbraw/zinc/89/23/38/346892338.db2.gz	ONPVOXPLTZXQOJ-ZCFIWIBFSA-N	0	0	184.264	0.625	10	30		ACEERN
N#C[C@@H](CO)NC(=O)[C@@H]1CC12CCC2	597742374	346892342	/nfs/dbraw/zinc/89/23/42/346892342.db2.gz	VBCMEGGLYWJRMC-YUMQZZPRSA-N	0	0	194.234	0.177	10	30		ACEERN
C=C[C@@](C)(CC)C(=O)N[C@@H](C#N)CO	597743318	346892346	/nfs/dbraw/zinc/89/23/46/346892346.db2.gz	ZAQCSSSLRQVZNA-WPRPVWTQSA-N	0	0	196.250	0.589	10	30		ACEERN
CC(C)(C)CCC(=O)N[C@@H](C#N)CO	597745558	346892351	/nfs/dbraw/zinc/89/23/51/346892351.db2.gz	DKYQKXWGJWVUFY-QMMMGPOBSA-N	0	0	198.266	0.813	10	30		ACEERN
CC(C)(C)CCC(=O)N[C@H](C#N)CO	597745557	346892354	/nfs/dbraw/zinc/89/23/54/346892354.db2.gz	DKYQKXWGJWVUFY-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
CC1(C)CC[C@@H]1C(=O)N[C@@H](C#N)CO	597742347	346892357	/nfs/dbraw/zinc/89/23/57/346892357.db2.gz	YJUSFEZODUEPGK-JGVFFNPUSA-N	0	0	196.250	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)[C@@H]1CC=CCC1	597745071	346892359	/nfs/dbraw/zinc/89/23/59/346892359.db2.gz	GFFFPWZZSZKPLH-RKDXNWHRSA-N	0	0	194.234	0.343	10	30		ACEERN
CC[C@@H](C)CC(=O)N[C@@H](C#N)CO	597742738	346892364	/nfs/dbraw/zinc/89/23/64/346892364.db2.gz	OPKLZZUECVDTNF-SFYZADRCSA-N	0	0	184.239	0.423	10	30		ACEERN
CCCC1(C(=O)N[C@@H](C#N)CO)CC1	597742934	346892369	/nfs/dbraw/zinc/89/23/69/346892369.db2.gz	ZTIYQMONRXFVTI-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
C=C[C@@](C)(CC)C(=O)N[C@H](C#N)CO	597743316	346892373	/nfs/dbraw/zinc/89/23/73/346892373.db2.gz	ZAQCSSSLRQVZNA-SCZZXKLOSA-N	0	0	196.250	0.589	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CCC1CCC1	597741714	346892381	/nfs/dbraw/zinc/89/23/81/346892381.db2.gz	PUFGPDSYORVIEJ-VIFPVBQESA-N	0	0	196.250	0.567	10	30		ACEERN
CCCCCC(=O)N[C@H](C#N)CO	597746146	346892384	/nfs/dbraw/zinc/89/23/84/346892384.db2.gz	PMRDLVPKLYNMQD-MRVPVSSYSA-N	0	0	184.239	0.567	10	30		ACEERN
CC1(C(=O)N[C@@H](C#N)CO)CCC1	597741976	346892390	/nfs/dbraw/zinc/89/23/90/346892390.db2.gz	RBBSWFOWVOSLOY-ZETCQYMHSA-N	0	0	182.223	0.177	10	30		ACEERN
Cc1ccc(C(=O)N[C@@H](C#N)CO)o1	597748592	346892681	/nfs/dbraw/zinc/89/26/81/346892681.db2.gz	ARHNGVHYADRTBM-ZETCQYMHSA-N	0	0	194.190	0.202	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1CO[C@H](C)C1	597813467	346892706	/nfs/dbraw/zinc/89/27/06/346892706.db2.gz	FXRJENMFXSWHIO-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C(=O)N[C@@H](C#N)CO)C(C)(C)C	597747792	346892755	/nfs/dbraw/zinc/89/27/55/346892755.db2.gz	SQZGXTMSEKWGPS-YUMQZZPRSA-N	0	0	198.266	0.669	10	30		ACEERN
CC[C@H](C)C(=O)N[C@@H](C#N)CO	597746876	346892767	/nfs/dbraw/zinc/89/27/67/346892767.db2.gz	WYWCGKYZYDMUMM-BQBZGAKWSA-N	0	0	170.212	0.033	10	30		ACEERN
N#C[C@H](CO)NC(=O)c1ccsc1	597750509	346892782	/nfs/dbraw/zinc/89/27/82/346892782.db2.gz	YYONNDZDSUALIW-SSDOTTSWSA-N	0	0	196.231	0.362	10	30		ACEERN
CC1(C(=O)N[C@@H](C#N)CO)CCCC1	597747296	346892838	/nfs/dbraw/zinc/89/28/38/346892838.db2.gz	PHSHFSKULNBGBN-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1C[C@@](C)(O)C1	597785074	346892842	/nfs/dbraw/zinc/89/28/42/346892842.db2.gz	WRYLQDBLGDIVEC-OYNCUSHFSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C(=O)N[C@H](C#N)CO)C(C)(C)C	597747789	346892850	/nfs/dbraw/zinc/89/28/50/346892850.db2.gz	SQZGXTMSEKWGPS-HTQZYQBOSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H]1C[C@H](NC(=O)[C@H](C)CC#N)CO1	597813468	346892854	/nfs/dbraw/zinc/89/28/54/346892854.db2.gz	FXRJENMFXSWHIO-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
Cc1ccc(C(=O)N[C@H](C#N)CO)o1	597748591	346892856	/nfs/dbraw/zinc/89/28/56/346892856.db2.gz	ARHNGVHYADRTBM-SSDOTTSWSA-N	0	0	194.190	0.202	10	30		ACEERN
C[C@@H](C(=O)N[C@H](C#N)CO)C(C)(C)C	597747790	346892871	/nfs/dbraw/zinc/89/28/71/346892871.db2.gz	SQZGXTMSEKWGPS-JGVFFNPUSA-N	0	0	198.266	0.669	10	30		ACEERN
CCC(C)(C)C(=O)N[C@@H](C#N)CO	597746928	346892886	/nfs/dbraw/zinc/89/28/86/346892886.db2.gz	MJNAUEUCKZHBGW-ZETCQYMHSA-N	0	0	184.239	0.423	10	30		ACEERN
CC[C@H](C)C(=O)N[C@H](C#N)CO	597746877	346892900	/nfs/dbraw/zinc/89/29/00/346892900.db2.gz	WYWCGKYZYDMUMM-NKWVEPMBSA-N	0	0	170.212	0.033	10	30		ACEERN
C[C@@H]1C[C@@H](NC(=O)[C@H](C)CC#N)CO1	597813469	346892913	/nfs/dbraw/zinc/89/29/13/346892913.db2.gz	FXRJENMFXSWHIO-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
CCC(C)(C)C(=O)N[C@H](C#N)CO	597746927	346892929	/nfs/dbraw/zinc/89/29/29/346892929.db2.gz	MJNAUEUCKZHBGW-SSDOTTSWSA-N	0	0	184.239	0.423	10	30		ACEERN
CC(C)CCC(=O)N[C@@H](C#N)CO	597749001	346892935	/nfs/dbraw/zinc/89/29/35/346892935.db2.gz	DPYMNOISPPUFEM-QMMMGPOBSA-N	0	0	184.239	0.423	10	30		ACEERN
N#C[C@H](CO)NC(=O)C1CCCC1	597747538	346892937	/nfs/dbraw/zinc/89/29/37/346892937.db2.gz	XAIQGJGYIOETDS-MRVPVSSYSA-N	0	0	182.223	0.177	10	30		ACEERN
CC[C@@H](C)C(=O)N[C@@H](C#N)CO	597746879	346892940	/nfs/dbraw/zinc/89/29/40/346892940.db2.gz	WYWCGKYZYDMUMM-RQJHMYQMSA-N	0	0	170.212	0.033	10	30		ACEERN
N#C[C@@H](CO)NC(=O)CCC1CC1	597747712	346892959	/nfs/dbraw/zinc/89/29/59/346892959.db2.gz	RPGSFBNOTVMTBB-QMMMGPOBSA-N	0	0	182.223	0.177	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C1CCCC1	597747539	346892963	/nfs/dbraw/zinc/89/29/63/346892963.db2.gz	XAIQGJGYIOETDS-QMMMGPOBSA-N	0	0	182.223	0.177	10	30		ACEERN
N#C[C@H](CO)NC(=O)C[C@H]1C=CCC1	597749246	346892968	/nfs/dbraw/zinc/89/29/68/346892968.db2.gz	IBRUJFCBFIRGQZ-DTWKUNHWSA-N	0	0	194.234	0.343	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1C[C@@](C)(O)C1	597785073	346893068	/nfs/dbraw/zinc/89/30/68/346893068.db2.gz	WRYLQDBLGDIVEC-MRTMQBJTSA-N	0	0	196.250	0.566	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C[C@@H]1C=CCC1	597749245	346892971	/nfs/dbraw/zinc/89/29/71/346892971.db2.gz	IBRUJFCBFIRGQZ-BDAKNGLRSA-N	0	0	194.234	0.343	10	30		ACEERN
C[C@H](C(=O)N[C@@H](C#N)CO)C(C)(C)C	597747791	346892973	/nfs/dbraw/zinc/89/29/73/346892973.db2.gz	SQZGXTMSEKWGPS-SFYZADRCSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1nccn1C	597779496	346892979	/nfs/dbraw/zinc/89/29/79/346892979.db2.gz	PMEWIPCYOWIJFR-ZETCQYMHSA-N	0	0	192.222	0.908	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@@H]1CO[C@H](C)C1	597813470	346892993	/nfs/dbraw/zinc/89/29/93/346892993.db2.gz	FXRJENMFXSWHIO-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
CC[C@@H](C)C(=O)N[C@H](C#N)CO	597746878	346892999	/nfs/dbraw/zinc/89/29/99/346892999.db2.gz	WYWCGKYZYDMUMM-RNFRBKRXSA-N	0	0	170.212	0.033	10	30		ACEERN
N#C[C@@H](CO)NC(=O)c1ccsc1	597750510	346893004	/nfs/dbraw/zinc/89/30/04/346893004.db2.gz	YYONNDZDSUALIW-ZETCQYMHSA-N	0	0	196.231	0.362	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)[C@H](C)CCO	597822091	346893022	/nfs/dbraw/zinc/89/30/22/346893022.db2.gz	MKKQLHPLHHURPX-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
N#C[C@H](CO)NC(=O)C[C@@H]1C=CCC1	597749248	346893031	/nfs/dbraw/zinc/89/30/31/346893031.db2.gz	IBRUJFCBFIRGQZ-RKDXNWHRSA-N	0	0	194.234	0.343	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1nccn1C	597779488	346893033	/nfs/dbraw/zinc/89/30/33/346893033.db2.gz	PMEWIPCYOWIJFR-SSDOTTSWSA-N	0	0	192.222	0.908	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C[C@H]1C=CCC1	597749247	346893035	/nfs/dbraw/zinc/89/30/35/346893035.db2.gz	IBRUJFCBFIRGQZ-IUCAKERBSA-N	0	0	194.234	0.343	10	30		ACEERN
CC1(C(=O)N[C@H](C#N)CO)CCCC1	597747294	346893039	/nfs/dbraw/zinc/89/30/39/346893039.db2.gz	PHSHFSKULNBGBN-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
N#C[C@H](CO)NC(=O)CCC1CC1	597747711	346893051	/nfs/dbraw/zinc/89/30/51/346893051.db2.gz	RPGSFBNOTVMTBB-MRVPVSSYSA-N	0	0	182.223	0.177	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)[C@@H](C)CCO	597822090	346893063	/nfs/dbraw/zinc/89/30/63/346893063.db2.gz	MKKQLHPLHHURPX-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
C[C@@H](CCO)N(C)C(=O)[C@H](C)CC#N	597822088	346893065	/nfs/dbraw/zinc/89/30/65/346893065.db2.gz	MKKQLHPLHHURPX-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
CC(C)CCC(=O)N[C@H](C#N)CO	597749000	346893066	/nfs/dbraw/zinc/89/30/66/346893066.db2.gz	DPYMNOISPPUFEM-MRVPVSSYSA-N	0	0	184.239	0.423	10	30		ACEERN
N#CCC(=O)N[C@H](CO)C1CCC1	597921588	346893281	/nfs/dbraw/zinc/89/32/81/346893281.db2.gz	WELDUKONDLNIOK-MRVPVSSYSA-N	0	0	182.223	0.177	10	30		ACEERN
COC1CC(CCNC(=O)CC#N)C1	597862566	346893307	/nfs/dbraw/zinc/89/33/07/346893307.db2.gz	UTEJOTCWCKGPHB-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
C=CCCNC(=O)[C@@H](CC)C(=O)OC	597971719	346893556	/nfs/dbraw/zinc/89/35/56/346893556.db2.gz	HJQSFCVDKSFXOM-MRVPVSSYSA-N	0	0	199.250	0.878	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](CO)C1CCC1	597920290	346893627	/nfs/dbraw/zinc/89/36/27/346893627.db2.gz	RZYLYQLNOSVBRB-VXNVDRBHSA-N	0	0	196.250	0.423	10	30		ACEERN
C=CCCNC(=O)[C@H](CC)C(=O)OC	597971723	346893661	/nfs/dbraw/zinc/89/36/61/346893661.db2.gz	HJQSFCVDKSFXOM-QMMMGPOBSA-N	0	0	199.250	0.878	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H](CO)C1CCC1	597920289	346893667	/nfs/dbraw/zinc/89/36/67/346893667.db2.gz	RZYLYQLNOSVBRB-IONNQARKSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H](CO)C1CCC1	597920287	346893697	/nfs/dbraw/zinc/89/36/97/346893697.db2.gz	RZYLYQLNOSVBRB-APPZFPTMSA-N	0	0	196.250	0.423	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@@H](CO)C1CCC1	597920288	346893728	/nfs/dbraw/zinc/89/37/28/346893728.db2.gz	RZYLYQLNOSVBRB-CBAPKCEASA-N	0	0	196.250	0.423	10	30		ACEERN
N#CCC(=O)N[C@@H](CO)C1CCC1	597921589	346893784	/nfs/dbraw/zinc/89/37/84/346893784.db2.gz	WELDUKONDLNIOK-QMMMGPOBSA-N	0	0	182.223	0.177	10	30		ACEERN
CC(C)(O)CC(=O)N1CC(CC#N)C1	598025645	346893969	/nfs/dbraw/zinc/89/39/69/346893969.db2.gz	WMMVZSXTHWEKTP-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
N#CCC1CN(C(=O)[C@H](O)C2CC2)C1	598025703	346893976	/nfs/dbraw/zinc/89/39/76/346893976.db2.gz	YGUWQXKXRFAIAY-SECBINFHSA-N	0	0	194.234	0.129	10	30		ACEERN
C=CCOCC(=O)N1CC(CC#N)C1	598030667	346894048	/nfs/dbraw/zinc/89/40/48/346894048.db2.gz	GFZMAYAZGDHCPX-UHFFFAOYSA-N	0	0	194.234	0.561	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC(CC#N)C1	598025087	346894095	/nfs/dbraw/zinc/89/40/95/346894095.db2.gz	HDCVOHZBRLIQJE-SECBINFHSA-N	0	0	191.234	0.908	10	30		ACEERN
N#CCC1CN(C(=O)C2(O)CCC2)C1	598029780	346894098	/nfs/dbraw/zinc/89/40/98/346894098.db2.gz	DMYUHJOMAYTJGR-UHFFFAOYSA-N	0	0	194.234	0.273	10	30		ACEERN
CC1(C(=O)N2CC(CC#N)C2)COC1	598030015	346894174	/nfs/dbraw/zinc/89/41/74/346894174.db2.gz	KQZBFIOFVQGQSW-UHFFFAOYSA-N	0	0	194.234	0.395	10	30		ACEERN
CC(C)[C@@H](O)C(=O)N1CC(CC#N)C1	598024715	346894183	/nfs/dbraw/zinc/89/41/83/346894183.db2.gz	MTKCTVRPEIHRJB-SECBINFHSA-N	0	0	196.250	0.375	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC(CC#N)C1	598025088	346894187	/nfs/dbraw/zinc/89/41/87/346894187.db2.gz	HDCVOHZBRLIQJE-VIFPVBQESA-N	0	0	191.234	0.908	10	30		ACEERN
CC(C)[C@H](O)C(=O)N1CC(CC#N)C1	598024716	346894205	/nfs/dbraw/zinc/89/42/05/346894205.db2.gz	MTKCTVRPEIHRJB-VIFPVBQESA-N	0	0	196.250	0.375	10	30		ACEERN
CCOCCC(=O)N1CC(CC#N)C1	598031881	346894218	/nfs/dbraw/zinc/89/42/18/346894218.db2.gz	XBUDCAYGMLVADJ-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CC[C@@H](O)CC(=O)N1CC(CC#N)C1	598025759	346894278	/nfs/dbraw/zinc/89/42/78/346894278.db2.gz	NJKZAZLKMUZJQH-SECBINFHSA-N	0	0	196.250	0.519	10	30		ACEERN
CC(C)(O)C(=O)N1CC(CC#N)C1	598023325	346894284	/nfs/dbraw/zinc/89/42/84/346894284.db2.gz	SWUQXJHNKQRZMM-UHFFFAOYSA-N	0	0	182.223	0.129	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC(CC#N)C1	598020189	346894316	/nfs/dbraw/zinc/89/43/16/346894316.db2.gz	HKVFTINNQUCJEC-SNVBAGLBSA-N	0	0	194.234	0.295	10	30		ACEERN
N#CCC1CN(C(=O)[C@@H](O)C2CC2)C1	598025704	346894321	/nfs/dbraw/zinc/89/43/21/346894321.db2.gz	YGUWQXKXRFAIAY-VIFPVBQESA-N	0	0	194.234	0.129	10	30		ACEERN
CC[C@H](O)CC(=O)N1CC(CC#N)C1	598025760	346894326	/nfs/dbraw/zinc/89/43/26/346894326.db2.gz	NJKZAZLKMUZJQH-VIFPVBQESA-N	0	0	196.250	0.519	10	30		ACEERN
COC(C)(C)C(=O)N1CC(CC#N)C1	598032060	346894334	/nfs/dbraw/zinc/89/43/34/346894334.db2.gz	YDSRVNYNDNXBOP-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC(C)(CO)C(=O)N1CC(CC#N)C1	598022174	346894404	/nfs/dbraw/zinc/89/44/04/346894404.db2.gz	ARJGKWZLYGGOFQ-UHFFFAOYSA-N	0	0	196.250	0.377	10	30		ACEERN
COCCC(=O)N1CC(CC#N)C1	598030646	346894408	/nfs/dbraw/zinc/89/44/08/346894408.db2.gz	FPHSTTNCOKUTMC-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
CCO[C@H]1C[C@H](NC(=O)[C@@H](C)C#N)C1	598059615	346894890	/nfs/dbraw/zinc/89/48/90/346894890.db2.gz	HJPPQCHWFOGCTL-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
CCOCC(=O)N1CC(CC#N)C1	598037344	346894835	/nfs/dbraw/zinc/89/48/35/346894835.db2.gz	WWCLYPMLNMQYSG-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
COCC(=O)N[C@H]1CCCC[C@@H]1C#N	598068232	346894839	/nfs/dbraw/zinc/89/48/39/346894839.db2.gz	GFROUHXXKVEPTQ-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CO[C@H](C)C(=O)N1CC(CC#N)C1	598035881	346894870	/nfs/dbraw/zinc/89/48/70/346894870.db2.gz	YVOHVYAHCWYQMN-SSDOTTSWSA-N	0	0	182.223	0.393	10	30		ACEERN
CSCC(=O)N1CC(CC#N)C1	598041366	346894878	/nfs/dbraw/zinc/89/48/78/346894878.db2.gz	CVNYSODHTQOIEH-UHFFFAOYSA-N	0	0	184.264	0.721	10	30		ACEERN
COCC(=O)N[C@H]1CCCC[C@H]1C#N	598068234	346894906	/nfs/dbraw/zinc/89/49/06/346894906.db2.gz	GFROUHXXKVEPTQ-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CCO[C@H]1C[C@H](NC(=O)[C@H](C)C#N)C1	598059617	346894913	/nfs/dbraw/zinc/89/49/13/346894913.db2.gz	HJPPQCHWFOGCTL-IWSPIJDZSA-N	0	0	196.250	0.830	10	30		ACEERN
CC(C)(C#N)C(=O)N1CC(CC#N)C1	598036420	346894927	/nfs/dbraw/zinc/89/49/27/346894927.db2.gz	GYSYUGPHDWHUSJ-UHFFFAOYSA-N	0	0	191.234	0.908	10	30		ACEERN
CCO[C@@H](C)C(=O)N1CC(CC#N)C1	598036589	346894935	/nfs/dbraw/zinc/89/49/35/346894935.db2.gz	KFRJYJSJXRLTSH-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](OC)C(=O)N1CC(CC#N)C1	598035714	346894949	/nfs/dbraw/zinc/89/49/49/346894949.db2.gz	TXCBUGNKCQLRDL-SECBINFHSA-N	0	0	196.250	0.783	10	30		ACEERN
CCCOCC(=O)N1CC(CC#N)C1	598035405	346894950	/nfs/dbraw/zinc/89/49/50/346894950.db2.gz	NUCSFXJMVCVNLR-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
COCC(=O)N(C1CC1)[C@H](C)C#N	598122853	346894954	/nfs/dbraw/zinc/89/49/54/346894954.db2.gz	GYUKCQQQSPHRDX-SSDOTTSWSA-N	0	0	182.223	0.536	10	30		ACEERN
CO[C@@H](C)C(=O)N1CC(CC#N)C1	598035882	346894990	/nfs/dbraw/zinc/89/49/90/346894990.db2.gz	YVOHVYAHCWYQMN-ZETCQYMHSA-N	0	0	182.223	0.393	10	30		ACEERN
CCO[C@H]1C[C@H](NC(=O)CC#N)C1	598060290	346895007	/nfs/dbraw/zinc/89/50/07/346895007.db2.gz	RWUDTMLPMJSWDN-ZKCHVHJHSA-N	0	0	182.223	0.584	10	30		ACEERN
COCCCC(=O)N1CC(CC#N)C1	598036217	346895018	/nfs/dbraw/zinc/89/50/18/346895018.db2.gz	ARAVHFGTNZRWBF-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
COCC(=O)N(C1CC1)[C@@H](C)C#N	598122854	346895032	/nfs/dbraw/zinc/89/50/32/346895032.db2.gz	GYUKCQQQSPHRDX-ZETCQYMHSA-N	0	0	182.223	0.536	10	30		ACEERN
CCO[C@H](C)C(=O)N1CC(CC#N)C1	598036588	346895047	/nfs/dbraw/zinc/89/50/47/346895047.db2.gz	KFRJYJSJXRLTSH-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC(C)OCC(=O)N1CC(CC#N)C1	598035649	346895052	/nfs/dbraw/zinc/89/50/52/346895052.db2.gz	SKZADEQSVKHXBC-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCOCCCNC(=O)CC#N	598206886	346895493	/nfs/dbraw/zinc/89/54/93/346895493.db2.gz	KHQRKPSCSKVXDL-UHFFFAOYSA-N	0	0	182.223	0.609	10	30		ACEERN
C[C@@]12COC[C@H]1CN(C(=O)CC#N)C2	598230939	346895522	/nfs/dbraw/zinc/89/55/22/346895522.db2.gz	XCVSGBNISCQZPY-PSASIEDQSA-N	0	0	194.234	0.395	10	30		ACEERN
C=CCOCCCNC(=O)[C@@H](C)C#N	598210076	346895552	/nfs/dbraw/zinc/89/55/52/346895552.db2.gz	YALZLIDIJDSUOS-VIFPVBQESA-N	0	0	196.250	0.855	10	30		ACEERN
C[C@]12COC[C@H]1CN(C(=O)CC#N)C2	598230941	346895578	/nfs/dbraw/zinc/89/55/78/346895578.db2.gz	XCVSGBNISCQZPY-SCZZXKLOSA-N	0	0	194.234	0.395	10	30		ACEERN
COCCC(=O)N(C1CC1)[C@H](C)C#N	598128887	346895597	/nfs/dbraw/zinc/89/55/97/346895597.db2.gz	DCAFMMDGQDKOGT-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
COCCC(=O)N(C1CC1)[C@@H](C)C#N	598128889	346895600	/nfs/dbraw/zinc/89/56/00/346895600.db2.gz	DCAFMMDGQDKOGT-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@]12COC[C@@H]1CN(C(=O)CC#N)C2	598230945	346895605	/nfs/dbraw/zinc/89/56/05/346895605.db2.gz	XCVSGBNISCQZPY-WPRPVWTQSA-N	0	0	194.234	0.395	10	30		ACEERN
C[C@H]1CCC[C@@H](CNC(=O)CC#N)O1	598213778	346895622	/nfs/dbraw/zinc/89/56/22/346895622.db2.gz	PZBFFZAKVCNZED-IUCAKERBSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H]1CN(C(=O)CC#N)CC[C@@H](C)O1	598298646	346895626	/nfs/dbraw/zinc/89/56/26/346895626.db2.gz	KQHAPAOMNNZQJV-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@H]1CCC[C@H](CNC(=O)CC#N)O1	598213777	346895644	/nfs/dbraw/zinc/89/56/44/346895644.db2.gz	PZBFFZAKVCNZED-DTWKUNHWSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@]12COC[C@@H]1CN(C(=O)CC#N)C2	598230943	346895655	/nfs/dbraw/zinc/89/56/55/346895655.db2.gz	XCVSGBNISCQZPY-WCBMZHEXSA-N	0	0	194.234	0.395	10	30		ACEERN
C=CCOCCCNC(=O)[C@H](C)C#N	598210074	346895728	/nfs/dbraw/zinc/89/57/28/346895728.db2.gz	YALZLIDIJDSUOS-SECBINFHSA-N	0	0	196.250	0.855	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@@H](O)C12CCC2	598314208	346896089	/nfs/dbraw/zinc/89/60/89/346896089.db2.gz	WIJRJSNNLBZASH-HTQZYQBOSA-N	0	0	194.234	0.320	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@H](O)C12CCC2	598314210	346896137	/nfs/dbraw/zinc/89/61/37/346896137.db2.gz	WIJRJSNNLBZASH-SFYZADRCSA-N	0	0	194.234	0.320	10	30		ACEERN
CCN(C(=O)c1cn[nH]c1)[C@H](C)C#N	598348886	346896224	/nfs/dbraw/zinc/89/62/24/346896224.db2.gz	DGWZVBDTHLKPJZ-SSDOTTSWSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1cn[nH]c1)[C@@H](C)C#N	598348893	346896275	/nfs/dbraw/zinc/89/62/75/346896275.db2.gz	DGWZVBDTHLKPJZ-ZETCQYMHSA-N	0	0	192.222	0.784	10	30		ACEERN
N#CCC(=O)N[C@H]1C[C@@H](O)C12CCC2	598314209	346896393	/nfs/dbraw/zinc/89/63/93/346896393.db2.gz	WIJRJSNNLBZASH-JGVFFNPUSA-N	0	0	194.234	0.320	10	30		ACEERN
N#CCC(=O)N[C@H]1C[C@H](O)C12CCC2	598314211	346896395	/nfs/dbraw/zinc/89/63/95/346896395.db2.gz	WIJRJSNNLBZASH-YUMQZZPRSA-N	0	0	194.234	0.320	10	30		ACEERN
CCN(C(=O)[C@@H](C)O)[C@@H](C)C#N	598356930	346896783	/nfs/dbraw/zinc/89/67/83/346896783.db2.gz	AOJSKBFWUQLULV-NKWVEPMBSA-N	0	0	170.212	0.128	10	30		ACEERN
CCN(C(=O)[C@H](C)O)[C@@H](C)C#N	598356929	346896786	/nfs/dbraw/zinc/89/67/86/346896786.db2.gz	AOJSKBFWUQLULV-BQBZGAKWSA-N	0	0	170.212	0.128	10	30		ACEERN
CCN(C(=O)[C@@H](C)O)[C@H](C)C#N	598356931	346896797	/nfs/dbraw/zinc/89/67/97/346896797.db2.gz	AOJSKBFWUQLULV-RNFRBKRXSA-N	0	0	170.212	0.128	10	30		ACEERN
CCN(C(=O)[C@H](C)O)[C@H](C)C#N	598356932	346896801	/nfs/dbraw/zinc/89/68/01/346896801.db2.gz	AOJSKBFWUQLULV-RQJHMYQMSA-N	0	0	170.212	0.128	10	30		ACEERN
CCN(C(=O)c1cc[nH]n1)[C@@H](C)C#N	598353755	346896822	/nfs/dbraw/zinc/89/68/22/346896822.db2.gz	SRSKQHPDRFSEOO-ZETCQYMHSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1c[nH]cn1)[C@H](C)C#N	598358178	346896865	/nfs/dbraw/zinc/89/68/65/346896865.db2.gz	DENWLPDEOXXCRV-SSDOTTSWSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1c[nH]cn1)[C@@H](C)C#N	598358180	346896871	/nfs/dbraw/zinc/89/68/71/346896871.db2.gz	DENWLPDEOXXCRV-ZETCQYMHSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1cc[nH]n1)[C@H](C)C#N	598353754	346896929	/nfs/dbraw/zinc/89/69/29/346896929.db2.gz	SRSKQHPDRFSEOO-SSDOTTSWSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1ncc[nH]1)[C@@H](C)C#N	598351280	346896949	/nfs/dbraw/zinc/89/69/49/346896949.db2.gz	XNFWMKZBRFSNNZ-ZETCQYMHSA-N	0	0	192.222	0.784	10	30		ACEERN
CCN(C(=O)c1ncc[nH]1)[C@H](C)C#N	598351279	346896961	/nfs/dbraw/zinc/89/69/61/346896961.db2.gz	XNFWMKZBRFSNNZ-SSDOTTSWSA-N	0	0	192.222	0.784	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1([C@H](C)O)CC1	598386276	346897473	/nfs/dbraw/zinc/89/74/73/346897473.db2.gz	MWQJDPYCAIRNHX-YUMQZZPRSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1([C@@H](C)O)CC1	598386273	346897380	/nfs/dbraw/zinc/89/73/80/346897380.db2.gz	MWQJDPYCAIRNHX-HTQZYQBOSA-N	0	0	196.250	0.566	10	30		ACEERN
CCN(C(=O)CC(C)(C)O)[C@@H](C)C#N	598361592	346897419	/nfs/dbraw/zinc/89/74/19/346897419.db2.gz	LJILMGXTXUMTSQ-QMMMGPOBSA-N	0	0	198.266	0.908	10	30		ACEERN
CCN(C(=O)[C@@H](O)C(C)C)[C@H](C)C#N	598362864	346897432	/nfs/dbraw/zinc/89/74/32/346897432.db2.gz	KETUTQIUMJSUOV-BDAKNGLRSA-N	0	0	198.266	0.764	10	30		ACEERN
CC[C@@H](O)CC(=O)N(CC)[C@@H](C)C#N	598363216	346897446	/nfs/dbraw/zinc/89/74/46/346897446.db2.gz	NOILVAWKDQIJCF-DTWKUNHWSA-N	0	0	198.266	0.908	10	30		ACEERN
C=C[C@@H](O)C(=O)N(CC)[C@@H](C)C#N	598363198	346897449	/nfs/dbraw/zinc/89/74/49/346897449.db2.gz	NEQJTXWHNRNRAO-JGVFFNPUSA-N	0	0	182.223	0.294	10	30		ACEERN
C=C[C@H](O)C(=O)N(CC)[C@@H](C)C#N	598363201	346897490	/nfs/dbraw/zinc/89/74/90/346897490.db2.gz	NEQJTXWHNRNRAO-YUMQZZPRSA-N	0	0	182.223	0.294	10	30		ACEERN
CCN(C(=O)[C@H](O)C1CC1)[C@@H](C)C#N	598362689	346897524	/nfs/dbraw/zinc/89/75/24/346897524.db2.gz	IARQSQTYPQMOHQ-IONNQARKSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@H](O)C1(NC(=O)[C@H](C)CC#N)CC1	598386275	346897545	/nfs/dbraw/zinc/89/75/45/346897545.db2.gz	MWQJDPYCAIRNHX-SFYZADRCSA-N	0	0	196.250	0.566	10	30		ACEERN
CCN(C(=O)[C@@H](O)C1CC1)[C@H](C)C#N	598362687	346897556	/nfs/dbraw/zinc/89/75/56/346897556.db2.gz	IARQSQTYPQMOHQ-APPZFPTMSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1([C@@H](C)O)CC1	598386274	346897563	/nfs/dbraw/zinc/89/75/63/346897563.db2.gz	MWQJDPYCAIRNHX-JGVFFNPUSA-N	0	0	196.250	0.566	10	30		ACEERN
CCN(C(=O)[C@H](O)C1CC1)[C@H](C)C#N	598362690	346897578	/nfs/dbraw/zinc/89/75/78/346897578.db2.gz	IARQSQTYPQMOHQ-VXNVDRBHSA-N	0	0	196.250	0.518	10	30		ACEERN
C=C[C@H](O)C(=O)N(CC)[C@H](C)C#N	598363200	346897584	/nfs/dbraw/zinc/89/75/84/346897584.db2.gz	NEQJTXWHNRNRAO-SFYZADRCSA-N	0	0	182.223	0.294	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCC2(COC2)C1	598403777	346897598	/nfs/dbraw/zinc/89/75/98/346897598.db2.gz	IRAFRSFBFCOMRA-QMMMGPOBSA-N	0	0	194.234	0.395	10	30		ACEERN
CC[C@H](O)CC(=O)N(CC)[C@H](C)C#N	598363215	346897605	/nfs/dbraw/zinc/89/76/05/346897605.db2.gz	NOILVAWKDQIJCF-BDAKNGLRSA-N	0	0	198.266	0.908	10	30		ACEERN
C=C[C@@H](O)C(=O)N(CC)[C@H](C)C#N	598363197	346897609	/nfs/dbraw/zinc/89/76/09/346897609.db2.gz	NEQJTXWHNRNRAO-HTQZYQBOSA-N	0	0	182.223	0.294	10	30		ACEERN
CCN(C(=O)[C@@H](O)C1CC1)[C@@H](C)C#N	598362688	346897637	/nfs/dbraw/zinc/89/76/37/346897637.db2.gz	IARQSQTYPQMOHQ-CBAPKCEASA-N	0	0	196.250	0.518	10	30		ACEERN
CCN(C(=O)[C@H](O)C(C)C)[C@@H](C)C#N	598362866	346897651	/nfs/dbraw/zinc/89/76/51/346897651.db2.gz	KETUTQIUMJSUOV-DTWKUNHWSA-N	0	0	198.266	0.764	10	30		ACEERN
CC[C@@H](O)CC(=O)N(CC)[C@H](C)C#N	598363219	346897661	/nfs/dbraw/zinc/89/76/61/346897661.db2.gz	NOILVAWKDQIJCF-RKDXNWHRSA-N	0	0	198.266	0.908	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCC2(COC2)C1	598403776	346897673	/nfs/dbraw/zinc/89/76/73/346897673.db2.gz	IRAFRSFBFCOMRA-MRVPVSSYSA-N	0	0	194.234	0.395	10	30		ACEERN
COCC(=O)N1CC[C@](C)(C#N)C1	598405175	346897703	/nfs/dbraw/zinc/89/77/03/346897703.db2.gz	HOPOHHCZLIEIFB-SECBINFHSA-N	0	0	182.223	0.395	10	30		ACEERN
CC[C@H](O)CC(=O)N(CC)[C@@H](C)C#N	598363218	346897717	/nfs/dbraw/zinc/89/77/17/346897717.db2.gz	NOILVAWKDQIJCF-IUCAKERBSA-N	0	0	198.266	0.908	10	30		ACEERN
CCN(C(=O)[C@@H](O)C(C)C)[C@@H](C)C#N	598362867	346897722	/nfs/dbraw/zinc/89/77/22/346897722.db2.gz	KETUTQIUMJSUOV-IUCAKERBSA-N	0	0	198.266	0.764	10	30		ACEERN
CCN(C(=O)[C@H](O)C(C)C)[C@H](C)C#N	598362868	346897765	/nfs/dbraw/zinc/89/77/65/346897765.db2.gz	KETUTQIUMJSUOV-RKDXNWHRSA-N	0	0	198.266	0.764	10	30		ACEERN
COCC(=O)N1CC[C@@](C)(C#N)C1	598405176	346897787	/nfs/dbraw/zinc/89/77/87/346897787.db2.gz	HOPOHHCZLIEIFB-VIFPVBQESA-N	0	0	182.223	0.395	10	30		ACEERN
CCN(C(=O)CC(C)(C)O)[C@H](C)C#N	598361591	346897795	/nfs/dbraw/zinc/89/77/95/346897795.db2.gz	LJILMGXTXUMTSQ-MRVPVSSYSA-N	0	0	198.266	0.908	10	30		ACEERN
CCOCC(=O)N1CC[C@](C)(C#N)C1	598406169	346898147	/nfs/dbraw/zinc/89/81/47/346898147.db2.gz	QTXREKLEJPEYOV-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
C=C[C@H](CO)NC(=O)CCCCC#N	598460619	346898150	/nfs/dbraw/zinc/89/81/50/346898150.db2.gz	TZIDSBGDDBFKCJ-SECBINFHSA-N	0	0	196.250	0.733	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H](C)CC#N	598461035	346898171	/nfs/dbraw/zinc/89/81/71/346898171.db2.gz	ZOIFCGLBNCUEPA-JGVFFNPUSA-N	0	0	182.223	0.199	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@](C)(C#N)C1	598420803	346898207	/nfs/dbraw/zinc/89/82/07/346898207.db2.gz	SAFQNTHNPWSCSN-WCBMZHEXSA-N	0	0	194.234	0.295	10	30		ACEERN
C[C@@H](O)C(=O)N1CC[C@@](C)(C#N)C1	598414671	346898212	/nfs/dbraw/zinc/89/82/12/346898212.db2.gz	GZDNWCBAKXZRPF-APPZFPTMSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@H](O)C(=O)N1CC[C@@](C)(C#N)C1	598414672	346898215	/nfs/dbraw/zinc/89/82/15/346898215.db2.gz	GZDNWCBAKXZRPF-CBAPKCEASA-N	0	0	182.223	0.129	10	30		ACEERN
CC1(C)OCC[C@@H]1CNC(=O)CC#N	598453015	346898227	/nfs/dbraw/zinc/89/82/27/346898227.db2.gz	DCDYLTATNYCDRP-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@](C)(C#N)C1	598420802	346898231	/nfs/dbraw/zinc/89/82/31/346898231.db2.gz	SAFQNTHNPWSCSN-SCZZXKLOSA-N	0	0	194.234	0.295	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@](C)(C#N)C1	598409500	346898240	/nfs/dbraw/zinc/89/82/40/346898240.db2.gz	BGKZSYWEBKSIEU-PSASIEDQSA-N	0	0	191.234	0.908	10	30		ACEERN
CO[C@@H](C)C(=O)N1CC[C@](C)(C#N)C1	598411035	346898249	/nfs/dbraw/zinc/89/82/49/346898249.db2.gz	HYOCYDBJWNRJHO-WCBMZHEXSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@](C)(C#N)C1	598420801	346898275	/nfs/dbraw/zinc/89/82/75/346898275.db2.gz	SAFQNTHNPWSCSN-PSASIEDQSA-N	0	0	194.234	0.295	10	30		ACEERN
CO[C@H](C)C(=O)N1CC[C@](C)(C#N)C1	598411033	346898295	/nfs/dbraw/zinc/89/82/95/346898295.db2.gz	HYOCYDBJWNRJHO-PSASIEDQSA-N	0	0	196.250	0.783	10	30		ACEERN
CCOCC(=O)N1CC[C@@](C)(C#N)C1	598406168	346898307	/nfs/dbraw/zinc/89/83/07/346898307.db2.gz	QTXREKLEJPEYOV-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
CO[C@@H](C)C(=O)N1CC[C@@](C)(C#N)C1	598411036	346898308	/nfs/dbraw/zinc/89/83/08/346898308.db2.gz	HYOCYDBJWNRJHO-WPRPVWTQSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H](C)CC#N	598461033	346898317	/nfs/dbraw/zinc/89/83/17/346898317.db2.gz	ZOIFCGLBNCUEPA-HTQZYQBOSA-N	0	0	182.223	0.199	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@](C)(C#N)C1	598409503	346898325	/nfs/dbraw/zinc/89/83/25/346898325.db2.gz	BGKZSYWEBKSIEU-WPRPVWTQSA-N	0	0	191.234	0.908	10	30		ACEERN
C[C@@H](O)C(=O)N1CC[C@](C)(C#N)C1	598414674	346898337	/nfs/dbraw/zinc/89/83/37/346898337.db2.gz	GZDNWCBAKXZRPF-VXNVDRBHSA-N	0	0	182.223	0.129	10	30		ACEERN
C[C@H](O)C(=O)N1CC[C@](C)(C#N)C1	598414673	346898568	/nfs/dbraw/zinc/89/85/68/346898568.db2.gz	GZDNWCBAKXZRPF-IONNQARKSA-N	0	0	182.223	0.129	10	30		ACEERN
CO[C@@]1(C)C[C@H]1NC(=O)[C@@H](C)CC#N	598459139	346898376	/nfs/dbraw/zinc/89/83/76/346898376.db2.gz	PXBZTSIAXRCQSC-XKSSXDPKSA-N	0	0	196.250	0.830	10	30		ACEERN
COCCC(=O)N1CC[C@@](C)(C#N)C1	598416734	346898381	/nfs/dbraw/zinc/89/83/81/346898381.db2.gz	VOHNQHWTMVNFQE-JTQLQIEISA-N	0	0	196.250	0.785	10	30		ACEERN
CO[C@@]1(C)C[C@H]1NC(=O)[C@H](C)CC#N	598459138	346898393	/nfs/dbraw/zinc/89/83/93/346898393.db2.gz	PXBZTSIAXRCQSC-MRTMQBJTSA-N	0	0	196.250	0.830	10	30		ACEERN
COCCC(=O)N1CC[C@](C)(C#N)C1	598416735	346898409	/nfs/dbraw/zinc/89/84/09/346898409.db2.gz	VOHNQHWTMVNFQE-SNVBAGLBSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@@](C)(C#N)C1	598409501	346898413	/nfs/dbraw/zinc/89/84/13/346898413.db2.gz	BGKZSYWEBKSIEU-SCZZXKLOSA-N	0	0	191.234	0.908	10	30		ACEERN
CC1(C)OCC[C@H]1CNC(=O)CC#N	598453016	346898493	/nfs/dbraw/zinc/89/84/93/346898493.db2.gz	DCDYLTATNYCDRP-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@](C)(C#N)C1	598420804	346898494	/nfs/dbraw/zinc/89/84/94/346898494.db2.gz	SAFQNTHNPWSCSN-WPRPVWTQSA-N	0	0	194.234	0.295	10	30		ACEERN
CC(C)(O)C(=O)N1CC[C@@](C)(C#N)C1	598414274	346898499	/nfs/dbraw/zinc/89/84/99/346898499.db2.gz	ALAWNOSNMLERRW-JTQLQIEISA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@](C)(C#N)C1	598409502	346898517	/nfs/dbraw/zinc/89/85/17/346898517.db2.gz	BGKZSYWEBKSIEU-WCBMZHEXSA-N	0	0	191.234	0.908	10	30		ACEERN
CO[C@H](C)C(=O)N1CC[C@@](C)(C#N)C1	598411034	346898535	/nfs/dbraw/zinc/89/85/35/346898535.db2.gz	HYOCYDBJWNRJHO-SCZZXKLOSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@]1(C#N)CCN(C(=O)CC#N)C1	598415362	346898543	/nfs/dbraw/zinc/89/85/43/346898543.db2.gz	PBHFCMLTSPKQQX-VIFPVBQESA-N	0	0	177.207	0.662	10	30		ACEERN
CC(C)(O)C(=O)N1CC[C@](C)(C#N)C1	598414275	346898555	/nfs/dbraw/zinc/89/85/55/346898555.db2.gz	ALAWNOSNMLERRW-SNVBAGLBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@]1(C#N)CCN(C(=O)CC#N)C1	598415361	346898559	/nfs/dbraw/zinc/89/85/59/346898559.db2.gz	PBHFCMLTSPKQQX-SECBINFHSA-N	0	0	177.207	0.662	10	30		ACEERN
C=C[C@H](CO)NC(=O)CC1(C#N)CC1	598459731	346898579	/nfs/dbraw/zinc/89/85/79/346898579.db2.gz	LDIODRGXYWXSEY-MRVPVSSYSA-N	0	0	194.234	0.343	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1C[C@H](O)C1	598530137	346898758	/nfs/dbraw/zinc/89/87/58/346898758.db2.gz	POEGZFNGWKOYRM-BWZBUEFSSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1C[C@H](O)C1	598530138	346898869	/nfs/dbraw/zinc/89/88/69/346898869.db2.gz	POEGZFNGWKOYRM-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
CC12CC(CN1C(=O)CC#N)C2	598571555	346898908	/nfs/dbraw/zinc/89/89/08/346898908.db2.gz	QIBAAFRZTXFYPE-UHFFFAOYSA-N	0	0	164.208	0.911	10	30		ACEERN
N#CC1(CC(=O)N[C@H]2C[C@H](O)C2)CC1	598528641	346898989	/nfs/dbraw/zinc/89/89/89/346898989.db2.gz	UAWYQKPJKJMLJO-ZKCHVHJHSA-N	0	0	194.234	0.320	10	30		ACEERN
N#CCCCCC(=O)N[C@H]1C[C@H](O)C1	598529719	346898994	/nfs/dbraw/zinc/89/89/94/346898994.db2.gz	LXZVHIBCGJQDAA-KYZUINATSA-N	0	0	196.250	0.710	10	30		ACEERN
Cc1nccnc1CN(C)CC#N	598677892	346899751	/nfs/dbraw/zinc/89/97/51/346899751.db2.gz	CHNHJRARHAATJV-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
C[C@H](CC#N)C(=O)N(C)C#N	598832879	346900269	/nfs/dbraw/zinc/90/02/69/346900269.db2.gz	DAUOGUKFGUIHGA-ZCFIWIBFSA-N	0	0	151.169	0.476	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1cnccn1	598804152	346900291	/nfs/dbraw/zinc/90/02/91/346900291.db2.gz	UNCVSRXYYYNOJE-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@@H](CC#N)C(=O)N(C)C#N	598832878	346900331	/nfs/dbraw/zinc/90/03/31/346900331.db2.gz	DAUOGUKFGUIHGA-LURJTMIESA-N	0	0	151.169	0.476	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1cnccn1	598804153	346900406	/nfs/dbraw/zinc/90/04/06/346900406.db2.gz	UNCVSRXYYYNOJE-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nc1ncccn1	598802993	346900449	/nfs/dbraw/zinc/90/04/49/346900449.db2.gz	DXYRPZCURPJCFG-ZETCQYMHSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@H](CC#N)C(=O)Nc1ncccn1	598802988	346900617	/nfs/dbraw/zinc/90/06/17/346900617.db2.gz	DXYRPZCURPJCFG-SSDOTTSWSA-N	0	0	190.206	0.965	10	30		ACEERN
C[C@@H](C#N)NC(=O)C12CC(C1)C2	599188864	346901719	/nfs/dbraw/zinc/90/17/19/346901719.db2.gz	VMIZTBVKERJVQF-PTNSZRNDSA-N	0	0	164.208	0.815	10	30		ACEERN
COC1CC(C(=O)N[C@H](C)C#N)C1	599189095	346901960	/nfs/dbraw/zinc/90/19/60/346901960.db2.gz	WSFXMKJYHSOUFY-JECWYVHBSA-N	0	0	182.223	0.440	10	30		ACEERN
C[C@@H](C#N)NC(=O)COCC(F)F	599187489	346902172	/nfs/dbraw/zinc/90/21/72/346902172.db2.gz	IIHWUWYFZZIHBL-YFKPBYRVSA-N	0	0	192.165	0.296	10	30		ACEERN
CN(CC#N)C[C@H](O)CC1(C#N)CC1	599280088	346902618	/nfs/dbraw/zinc/90/26/18/346902618.db2.gz	BQJCBOWAJDSAIR-SECBINFHSA-N	0	0	193.250	0.497	10	30		ACEERN
N#CCN(CC#N)C(=O)C12CC(C1)C2	599245924	346902650	/nfs/dbraw/zinc/90/26/50/346902650.db2.gz	WJFQHGUWQQIMKG-UHFFFAOYSA-N	0	0	189.218	0.662	10	30		ACEERN
CCO[C@H](C(=O)NCC#N)C(C)C	599232647	346902691	/nfs/dbraw/zinc/90/26/91/346902691.db2.gz	DFDJCOZNKGUSMP-QMMMGPOBSA-N	0	0	184.239	0.687	10	30		ACEERN
CN(CC#N)C(=O)COCC(F)F	599226621	346902745	/nfs/dbraw/zinc/90/27/45/346902745.db2.gz	FYSZQRLELCAWNI-UHFFFAOYSA-N	0	0	192.165	0.250	10	30		ACEERN
CN(CC#N)C[C@@H](O)CC1(C#N)CC1	599280089	346902820	/nfs/dbraw/zinc/90/28/20/346902820.db2.gz	BQJCBOWAJDSAIR-VIFPVBQESA-N	0	0	193.250	0.497	10	30		ACEERN
COc1cncc(CN(C)CC#N)n1	599281494	346902854	/nfs/dbraw/zinc/90/28/54/346902854.db2.gz	VGQCWZYXFCZNGO-UHFFFAOYSA-N	0	0	192.222	0.441	10	30		ACEERN
CN(CC#N)CCOC1CCOCC1	599280798	346902930	/nfs/dbraw/zinc/90/29/30/346902930.db2.gz	MIJRIEYGLKJHMK-UHFFFAOYSA-N	0	0	198.266	0.637	10	30		ACEERN
CN(CC#N)C[C@@H](O)CC1(O)CCC1	599281094	346902966	/nfs/dbraw/zinc/90/29/66/346902966.db2.gz	PISXOFHDVVGRRN-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
COc1nc(C(=O)N(C)CC#N)co1	599226590	346903015	/nfs/dbraw/zinc/90/30/15/346903015.db2.gz	DRMBSNMKOXXTRR-UHFFFAOYSA-N	0	0	195.178	0.279	10	30		ACEERN
CCO[C@@H](C(=O)NCC#N)C(C)C	599232646	346903056	/nfs/dbraw/zinc/90/30/56/346903056.db2.gz	DFDJCOZNKGUSMP-MRVPVSSYSA-N	0	0	184.239	0.687	10	30		ACEERN
CN(CC#N)C(=O)C12CC(C1)C2	599227158	346903062	/nfs/dbraw/zinc/90/30/62/346903062.db2.gz	VILQZYFZNNISLF-UHFFFAOYSA-N	0	0	164.208	0.768	10	30		ACEERN
COC1CC(C(=O)NCC#N)C1	599232650	346903208	/nfs/dbraw/zinc/90/32/08/346903208.db2.gz	DQCVDOWOYABYBJ-UHFFFAOYSA-N	0	0	168.196	0.051	10	30		ACEERN
CN(CC#N)C[C@H](O)CC1(O)CCC1	599281093	346903212	/nfs/dbraw/zinc/90/32/12/346903212.db2.gz	PISXOFHDVVGRRN-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
N#CC1(NC(=O)C23CC(C2)C3)CC1	599507934	346903442	/nfs/dbraw/zinc/90/34/42/346903442.db2.gz	JROIRGRXSXFZKV-UHFFFAOYSA-N	0	0	176.219	0.959	10	30		ACEERN
N#CC1(C[C@@H](O)Cn2ccnc2)CC1	599318989	346904049	/nfs/dbraw/zinc/90/40/49/346904049.db2.gz	YHWADQNSDAEYHA-SECBINFHSA-N	0	0	191.234	0.938	10	30		ACEERN
COC[C@@]1(C)CN(CC#N)CCO1	599691315	346905327	/nfs/dbraw/zinc/90/53/27/346905327.db2.gz	DRBIZDCVLOVDME-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
N#CCCN1CCO[C@H](CCF)C1	599643830	346905349	/nfs/dbraw/zinc/90/53/49/346905349.db2.gz	WDNREMDQNIGFQE-SECBINFHSA-N	0	0	186.230	0.960	10	30		ACEERN
COC[C@]1(C)CN(CCC#N)CCO1	599693941	346905446	/nfs/dbraw/zinc/90/54/46/346905446.db2.gz	PSXAHMBOIXSLGU-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
N#CCCN1CCO[C@@H](CCF)C1	599643836	346905478	/nfs/dbraw/zinc/90/54/78/346905478.db2.gz	WDNREMDQNIGFQE-VIFPVBQESA-N	0	0	186.230	0.960	10	30		ACEERN
COC[C@@]1(C)CN(CCC#N)CCO1	599693942	346905728	/nfs/dbraw/zinc/90/57/28/346905728.db2.gz	PSXAHMBOIXSLGU-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
COC[C@]1(C)CN(CC#N)CCO1	599691316	346905817	/nfs/dbraw/zinc/90/58/17/346905817.db2.gz	DRBIZDCVLOVDME-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
N#CCN1CCO[C@H](CCF)C1	599640458	346905906	/nfs/dbraw/zinc/90/59/06/346905906.db2.gz	DITJIGNWZFTPLH-MRVPVSSYSA-N	0	0	172.203	0.570	10	30		ACEERN
C[C@@H]1C[C@H](CO)CCN1CC#N	599675741	346905960	/nfs/dbraw/zinc/90/59/60/346905960.db2.gz	ZAUSUMFGQKLLNX-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
N#CCN1CCO[C@@H](CCF)C1	599640463	346905985	/nfs/dbraw/zinc/90/59/85/346905985.db2.gz	DITJIGNWZFTPLH-QMMMGPOBSA-N	0	0	172.203	0.570	10	30		ACEERN
N#CC1CN(C(=O)C23CC(C2)C3)C1	599967846	346906197	/nfs/dbraw/zinc/90/61/97/346906197.db2.gz	AVNLDBLHGPGCPH-UHFFFAOYSA-N	0	0	176.219	0.768	10	30		ACEERN
N#CCC(=O)NCC[C@@H]1CCCOC1	600166169	346906422	/nfs/dbraw/zinc/90/64/22/346906422.db2.gz	XCGPIDXMBUZSNP-VIFPVBQESA-N	0	0	196.250	0.833	10	30		ACEERN
N#CCSCC(=O)N1CC=CCN1	600137204	346906563	/nfs/dbraw/zinc/90/65/63/346906563.db2.gz	KIUTUMINUFMOIT-UHFFFAOYSA-N	0	0	197.263	0.146	10	30		ACEERN
COC1CC(C(=O)N2CC(C#N)C2)C1	599968323	346906637	/nfs/dbraw/zinc/90/66/37/346906637.db2.gz	IEWKBYRFTYQEGW-UHFFFAOYSA-N	0	0	194.234	0.393	10	30		ACEERN
N#CCSCC(=O)N1C[C@H]2C[C@H]2C1	600216631	346907350	/nfs/dbraw/zinc/90/73/50/346907350.db2.gz	BIJZCMTUISICJU-OCAPTIKFSA-N	0	0	196.275	0.721	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC2(CCCO2)C1	600314278	346907658	/nfs/dbraw/zinc/90/76/58/346907658.db2.gz	KHWFVURLJZFXQA-QMMMGPOBSA-N	0	0	194.234	0.537	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC2(CCCO2)C1	600314277	346907688	/nfs/dbraw/zinc/90/76/88/346907688.db2.gz	KHWFVURLJZFXQA-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CCC(=O)N1CC2(CCCO2)C1	600314651	346907805	/nfs/dbraw/zinc/90/78/05/346907805.db2.gz	RFEDZAMWCMNEJS-UHFFFAOYSA-N	0	0	180.207	0.291	10	30		ACEERN
C/C=C\CNC(=O)CSCC#N	600489674	346908526	/nfs/dbraw/zinc/90/85/26/346908526.db2.gz	GLHMZXWGNJJZBM-IHWYPQMZSA-N	0	0	184.264	0.935	10	30		ACEERN
C/C=C/CNC(=O)CSCC#N	600489685	346908632	/nfs/dbraw/zinc/90/86/32/346908632.db2.gz	GLHMZXWGNJJZBM-NSCUHMNNSA-N	0	0	184.264	0.935	10	30		ACEERN
C[C@H]1C[C@H]1Cn1cnc(C#N)n1	600516515	346908974	/nfs/dbraw/zinc/90/89/74/346908974.db2.gz	HDOFARLOEPNWBJ-BQBZGAKWSA-N	0	0	162.196	0.806	10	30		ACEERN
N#CCC(=O)N[C@H]1CO[C@@H](C2CC2)C1	600523006	346908994	/nfs/dbraw/zinc/90/89/94/346908994.db2.gz	TUKMXKLAMZPZCF-RKDXNWHRSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H]1C[C@@H]1Cn1cnc(C#N)n1	600516521	346909021	/nfs/dbraw/zinc/90/90/21/346909021.db2.gz	HDOFARLOEPNWBJ-NKWVEPMBSA-N	0	0	162.196	0.806	10	30		ACEERN
C[C@@H]1C[C@H]1Cn1cnc(C#N)n1	600516523	346909037	/nfs/dbraw/zinc/90/90/37/346909037.db2.gz	HDOFARLOEPNWBJ-RQJHMYQMSA-N	0	0	162.196	0.806	10	30		ACEERN
N#CCC(=O)N[C@H]1CO[C@H](C2CC2)C1	600523003	346909042	/nfs/dbraw/zinc/90/90/42/346909042.db2.gz	TUKMXKLAMZPZCF-BDAKNGLRSA-N	0	0	194.234	0.584	10	30		ACEERN
N#CCC(=O)N[C@@H]1CO[C@@H](C2CC2)C1	600523004	346909138	/nfs/dbraw/zinc/90/91/38/346909138.db2.gz	TUKMXKLAMZPZCF-DTWKUNHWSA-N	0	0	194.234	0.584	10	30		ACEERN
N#CCC(=O)N[C@@H]1CO[C@H](C2CC2)C1	600523005	346909144	/nfs/dbraw/zinc/90/91/44/346909144.db2.gz	TUKMXKLAMZPZCF-IUCAKERBSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@@H]1C[C@@H]1Cn1cnc(C#N)cc1=O	600562263	346910933	/nfs/dbraw/zinc/91/09/33/346910933.db2.gz	LMYHQISKLXVIKY-HTQZYQBOSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@@H]1C[C@H]1Cn1cnc(C#N)cc1=O	600562265	346910730	/nfs/dbraw/zinc/91/07/30/346910730.db2.gz	LMYHQISKLXVIKY-SFYZADRCSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@@H]1C[C@H]1Cn1cncc(C#N)c1=O	600555639	346910869	/nfs/dbraw/zinc/91/08/69/346910869.db2.gz	UPAGTOFRIBWNPG-SFYZADRCSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@@H]1C[C@@H]1Cn1cncc(C#N)c1=O	600555637	346910902	/nfs/dbraw/zinc/91/09/02/346910902.db2.gz	UPAGTOFRIBWNPG-HTQZYQBOSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@H]1C[C@@H]1Cn1cncc(C#N)c1=O	600555638	346910993	/nfs/dbraw/zinc/91/09/93/346910993.db2.gz	UPAGTOFRIBWNPG-JGVFFNPUSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@H]1C[C@H]1Cn1cncc(C#N)c1=O	600555640	346911039	/nfs/dbraw/zinc/91/10/39/346911039.db2.gz	UPAGTOFRIBWNPG-YUMQZZPRSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@H]1C[C@@H]1Cn1cnc(C#N)cc1=O	600562264	346911064	/nfs/dbraw/zinc/91/10/64/346911064.db2.gz	LMYHQISKLXVIKY-JGVFFNPUSA-N	0	0	189.218	0.771	10	30		ACEERN
C[C@H]1C[C@H]1Cn1cnc(C#N)cc1=O	600562266	346911113	/nfs/dbraw/zinc/91/11/13/346911113.db2.gz	LMYHQISKLXVIKY-YUMQZZPRSA-N	0	0	189.218	0.771	10	30		ACEERN
C=C(C)[C@H](CO)SCCC(N)=O	600610626	346911556	/nfs/dbraw/zinc/91/15/56/346911556.db2.gz	VAZDJUPGNJZCIU-ZETCQYMHSA-N	0	0	189.280	0.532	10	30		ACEERN
C=C(C)[C@@H](CO)SCCC(N)=O	600610625	346911805	/nfs/dbraw/zinc/91/18/05/346911805.db2.gz	VAZDJUPGNJZCIU-SSDOTTSWSA-N	0	0	189.280	0.532	10	30		ACEERN
N#CC1(C(=O)NCCO)CC2(CC2)C1	600883659	346917140	/nfs/dbraw/zinc/91/71/40/346917140.db2.gz	NSQBYWWJPQFSFG-UHFFFAOYSA-N	0	0	194.234	0.179	10	30		ACEERN
CO[C@H]1C[C@@H](CNC(=O)[C@H](C)C#N)C1	600800692	346917387	/nfs/dbraw/zinc/91/73/87/346917387.db2.gz	NGXXYDAIOYZMBX-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
N#CC1(C(N)=O)CC2(CC2)C1	600930272	346917417	/nfs/dbraw/zinc/91/74/17/346917417.db2.gz	QDQDQVOZCVNGJV-UHFFFAOYSA-N	0	0	150.181	0.556	10	30		ACEERN
C=C1CC(C)(C(=O)NCC(=O)OC)C1	600892428	346917442	/nfs/dbraw/zinc/91/74/42/346917442.db2.gz	PIPVZQYZTYWNTG-UHFFFAOYSA-N	0	0	197.234	0.632	10	30		ACEERN
N#CCC(=O)N1CC[C@@H]2CC[C@@H](O)[C@@H]21	600803780	346917521	/nfs/dbraw/zinc/91/75/21/346917521.db2.gz	YVFJNWOISQFJIT-QXFUBDJGSA-N	0	0	194.234	0.272	10	30		ACEERN
CO[C@H]1C[C@@H](CNC(=O)[C@@H](C)C#N)C1	600800708	346917564	/nfs/dbraw/zinc/91/75/64/346917564.db2.gz	NGXXYDAIOYZMBX-XHNCKOQMSA-N	0	0	196.250	0.687	10	30		ACEERN
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C[C@H]1C[C@@H](C(=O)N[C@H](C)C#N)[C@@H](C)O1	601018693	346919228	/nfs/dbraw/zinc/91/92/28/346919228.db2.gz	NWWCEYJSECMIOB-BZNPZCIMSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@@H]1C(=O)N(C)CC#N	601024221	346919261	/nfs/dbraw/zinc/91/92/61/346919261.db2.gz	UIGQARCWPHHDNJ-VGMNWLOBSA-N	0	0	196.250	0.782	10	30		ACEERN
C[C@@H]1O[C@H](C)C[C@H]1C(=O)N[C@H](C)C#N	601018695	346919269	/nfs/dbraw/zinc/91/92/69/346919269.db2.gz	NWWCEYJSECMIOB-LURQLKTLSA-N	0	0	196.250	0.828	10	30		ACEERN
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C[C@@H]1O[C@H](C)C[C@@H]1C(=O)NCC#N	601026808	346919869	/nfs/dbraw/zinc/91/98/69/346919869.db2.gz	SDFRJDNGDKFXJB-CSMHCCOUSA-N	0	0	182.223	0.440	10	30		ACEERN
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C[C@@H]1O[C@H](C)C[C@H]1C(=O)NCC#N	601026809	346920100	/nfs/dbraw/zinc/92/01/00/346920100.db2.gz	SDFRJDNGDKFXJB-GJMOJQLCSA-N	0	0	182.223	0.440	10	30		ACEERN
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C[C@@H]1C[C@@H](C(=O)NCC#N)[C@@H](C)O1	601026807	346920294	/nfs/dbraw/zinc/92/02/94/346920294.db2.gz	SDFRJDNGDKFXJB-BWZBUEFSSA-N	0	0	182.223	0.440	10	30		ACEERN
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CC(C)NC(=O)N1CC(CC#N)C1	601464827	346923961	/nfs/dbraw/zinc/92/39/61/346923961.db2.gz	PZYQUFURAGDJBP-UHFFFAOYSA-N	0	0	181.239	0.950	10	30		ACEERN
CC(=O)N1C[C@@H](C)N(CC#N)[C@H](C)C1	601492135	346924046	/nfs/dbraw/zinc/92/40/46/346924046.db2.gz	JRERWKVLMZUWJI-RKDXNWHRSA-N	0	0	195.266	0.451	10	30		ACEERN
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COc1nnc(NC(=O)CC#N)s1	601726473	346924340	/nfs/dbraw/zinc/92/43/40/346924340.db2.gz	ACXNBAUNVXEFSX-UHFFFAOYSA-N	0	0	198.207	0.399	10	30		ACEERN
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CN(C(=O)CO)[C@H]1CCC[C@@H]1C#N	601810488	346924830	/nfs/dbraw/zinc/92/48/30/346924830.db2.gz	IJPMXAYERQAMRM-SFYZADRCSA-N	0	0	182.223	0.129	10	30		ACEERN
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C[C@H](CC#N)C(=O)NC1(C)COC1	601795139	346925068	/nfs/dbraw/zinc/92/50/68/346925068.db2.gz	AREPXFBJWIYMGO-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
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C[C@@H](O)C(=O)N(C)[C@H]1CCC[C@H]1C#N	601819635	346925226	/nfs/dbraw/zinc/92/52/26/346925226.db2.gz	LZVLQQPIDSYMEB-VGMNWLOBSA-N	0	0	196.250	0.518	10	30		ACEERN
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C[C@@H](CC#N)C(=O)NC1(C)COC1	601795152	346925274	/nfs/dbraw/zinc/92/52/74/346925274.db2.gz	AREPXFBJWIYMGO-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1COC1	601841902	346925473	/nfs/dbraw/zinc/92/54/73/346925473.db2.gz	AZWXHIYNHFVNSD-ZCFIWIBFSA-N	0	0	168.196	0.051	10	30		ACEERN
N#CCCCC(=O)NC1COC1	601843088	346925486	/nfs/dbraw/zinc/92/54/86/346925486.db2.gz	MBPXJCYQQDLWHM-UHFFFAOYSA-N	0	0	168.196	0.195	10	30		ACEERN
CC(C)(C#N)C(=O)NC1COC1	601842566	346925488	/nfs/dbraw/zinc/92/54/88/346925488.db2.gz	JYKUICMVEXIEGV-UHFFFAOYSA-N	0	0	168.196	0.051	10	30		ACEERN
N#Cc1cc(C(=O)NC2COC2)c[nH]1	601842587	346925503	/nfs/dbraw/zinc/92/55/03/346925503.db2.gz	KJFPIMZEGNCRHO-UHFFFAOYSA-N	0	0	191.190	0.015	10	30		ACEERN
C[C@@H](CC#N)C(=O)N[C@H]1CCC[C@@H]1O	601877644	346925522	/nfs/dbraw/zinc/92/55/22/346925522.db2.gz	YKMDNDXBGUAZEG-CIUDSAMLSA-N	0	0	196.250	0.566	10	30		ACEERN
N#CC1(C(=O)NC2COC2)CCC1	601843712	346925538	/nfs/dbraw/zinc/92/55/38/346925538.db2.gz	RCXMZNZOEOQHFA-UHFFFAOYSA-N	0	0	180.207	0.195	10	30		ACEERN
N#CC1(C(=O)NC2COC2)CCCC1	601842500	346925542	/nfs/dbraw/zinc/92/55/42/346925542.db2.gz	IEHMOWFGAXKOCF-UHFFFAOYSA-N	0	0	194.234	0.585	10	30		ACEERN
N#Cc1c[nH]c(C(=O)NC2COC2)c1	601842478	346925550	/nfs/dbraw/zinc/92/55/50/346925550.db2.gz	HSZPENUVJHVTCN-UHFFFAOYSA-N	0	0	191.190	0.015	10	30		ACEERN
CCC(C#N)(CC)C(=O)NC1COC1	601842266	346925557	/nfs/dbraw/zinc/92/55/57/346925557.db2.gz	JMMWYIXCLIAUOD-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC1COC1	601841924	346925560	/nfs/dbraw/zinc/92/55/60/346925560.db2.gz	BRQXNFVZJDIYPX-LURJTMIESA-N	0	0	168.196	0.051	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1CCC[C@@H]1O	601877645	346925583	/nfs/dbraw/zinc/92/55/83/346925583.db2.gz	YKMDNDXBGUAZEG-VGMNWLOBSA-N	0	0	196.250	0.566	10	30		ACEERN
CC(C)(C#N)CC(=O)NC1COC1	601843683	346925614	/nfs/dbraw/zinc/92/56/14/346925614.db2.gz	PZWGCFDCQJTJOL-UHFFFAOYSA-N	0	0	182.223	0.441	10	30		ACEERN
N#CC1(CC(=O)NC2COC2)CC1	601844255	346925618	/nfs/dbraw/zinc/92/56/18/346925618.db2.gz	ZLLYFWZECUWSHF-UHFFFAOYSA-N	0	0	180.207	0.195	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1COC1	601841901	346925646	/nfs/dbraw/zinc/92/56/46/346925646.db2.gz	AZWXHIYNHFVNSD-LURJTMIESA-N	0	0	168.196	0.051	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NC1COC1	601841970	346925663	/nfs/dbraw/zinc/92/56/63/346925663.db2.gz	CSRNWZRMKGMOLI-SECBINFHSA-N	0	0	182.223	0.441	10	30		ACEERN
N#Cc1ccc(C(=O)NC2COC2)[nH]1	601843063	346925679	/nfs/dbraw/zinc/92/56/79/346925679.db2.gz	KPYUWNWHCNJCFR-UHFFFAOYSA-N	0	0	191.190	0.015	10	30		ACEERN
N#CCCCCCC(=O)NC1COC1	601843740	346925725	/nfs/dbraw/zinc/92/57/25/346925725.db2.gz	SLRDSXKDIADZFN-UHFFFAOYSA-N	0	0	196.250	0.975	10	30		ACEERN
CC1CC(C#N)(C(=O)NC2COC2)C1	601841964	346925743	/nfs/dbraw/zinc/92/57/43/346925743.db2.gz	CPGILMAFQZNFET-UHFFFAOYSA-N	0	0	194.234	0.441	10	30		ACEERN
N#CCCCCC(=O)NC1COC1	601842384	346925766	/nfs/dbraw/zinc/92/57/66/346925766.db2.gz	GCUVXAMLMROUIL-UHFFFAOYSA-N	0	0	182.223	0.585	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1CCC[C@@H]1O	601874668	346925812	/nfs/dbraw/zinc/92/58/12/346925812.db2.gz	DJJQPELVOJNCDE-FXQIFTODSA-N	0	0	182.223	0.176	10	30		ACEERN
CC[C@H](C#N)C(=O)NC1COC1	601841925	346925822	/nfs/dbraw/zinc/92/58/22/346925822.db2.gz	BRQXNFVZJDIYPX-ZCFIWIBFSA-N	0	0	168.196	0.051	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NC1COC1	601841972	346925859	/nfs/dbraw/zinc/92/58/59/346925859.db2.gz	CSRNWZRMKGMOLI-VIFPVBQESA-N	0	0	182.223	0.441	10	30		ACEERN
CC1=NN(CCC#N)C(=O)[C@H]2C[C@@H]12	601931314	346926197	/nfs/dbraw/zinc/92/61/97/346926197.db2.gz	HXRPNOWECDGRGR-YUMQZZPRSA-N	0	0	177.207	0.754	10	30		ACEERN
C[C@@H]1CC=NN(CCC#N)C1=O	601930643	346926372	/nfs/dbraw/zinc/92/63/72/346926372.db2.gz	BUFQZTUJTIEART-SSDOTTSWSA-N	0	0	165.196	0.754	10	30		ACEERN
Cc1nn(CCC#N)c2c1C(=O)NC2	601932270	346926393	/nfs/dbraw/zinc/92/63/93/346926393.db2.gz	SPJSNCQNTVTWNA-UHFFFAOYSA-N	0	0	190.206	0.349	10	30		ACEERN
N#CCCN1NC=C2[C@H](C1=O)C2(F)F	601932976	346926412	/nfs/dbraw/zinc/92/64/12/346926412.db2.gz	VZNLXKLKRZGQKY-NTSWFWBYSA-N	0	0	199.160	0.609	10	30		ACEERN
CC1=NN(CCC#N)C(=O)[C@@H]2C[C@H]12	601931305	346926431	/nfs/dbraw/zinc/92/64/31/346926431.db2.gz	HXRPNOWECDGRGR-HTQZYQBOSA-N	0	0	177.207	0.754	10	30		ACEERN
N#CCCN1NC=C2[C@H](C1=O)C2(F)F	601932985	346926461	/nfs/dbraw/zinc/92/64/61/346926461.db2.gz	VZNLXKLKRZGQKY-PHDIDXHHSA-N	0	0	199.160	0.609	10	30		ACEERN
N#CCCN1NC=C2[C@@H](C1=O)C2(F)F	601932986	346926524	/nfs/dbraw/zinc/92/65/24/346926524.db2.gz	VZNLXKLKRZGQKY-RITPCOANSA-N	0	0	199.160	0.609	10	30		ACEERN
C[C@H]1CC=NN(CCC#N)C1=O	601930644	346926666	/nfs/dbraw/zinc/92/66/66/346926666.db2.gz	BUFQZTUJTIEART-ZETCQYMHSA-N	0	0	165.196	0.754	10	30		ACEERN
N#CC1(C[C@@H](O)Cn2cccn2)CC1	601957480	346926978	/nfs/dbraw/zinc/92/69/78/346926978.db2.gz	JZYRDOIYWITVLQ-SECBINFHSA-N	0	0	191.234	0.938	10	30		ACEERN
N#CC1(C[C@@H](O)Cn2ccnn2)CC1	601955711	346927184	/nfs/dbraw/zinc/92/71/84/346927184.db2.gz	AWUWDDCOKZPAQW-MRVPVSSYSA-N	0	0	192.222	0.333	10	30		ACEERN
N#CC1(C[C@@H](O)CN2CC(F)C2)CC1	601959726	346927327	/nfs/dbraw/zinc/92/73/27/346927327.db2.gz	RLBQFXYBHVZPCB-SECBINFHSA-N	0	0	198.241	0.695	10	30		ACEERN
N#CC1(C[C@H](O)Cn2ccnn2)CC1	601955712	346927490	/nfs/dbraw/zinc/92/74/90/346927490.db2.gz	AWUWDDCOKZPAQW-QMMMGPOBSA-N	0	0	192.222	0.333	10	30		ACEERN
N#CC1(C[C@H](O)Cn2cccn2)CC1	601957845	346927553	/nfs/dbraw/zinc/92/75/53/346927553.db2.gz	JZYRDOIYWITVLQ-VIFPVBQESA-N	0	0	191.234	0.938	10	30		ACEERN
N#CCCN1CC2(CCCO2)C1	601966032	346927929	/nfs/dbraw/zinc/92/79/29/346927929.db2.gz	XHFVHLCMTHAHMX-UHFFFAOYSA-N	0	0	166.224	0.765	10	30		ACEERN
CN1CCCC[C@@H](N(C)CC#N)C1=O	601971845	346927846	/nfs/dbraw/zinc/92/78/46/346927846.db2.gz	WSEWCQNCWVTWCD-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
N#CCN1CCO[C@@H](C(F)F)CC1	601976972	346927918	/nfs/dbraw/zinc/92/79/18/346927918.db2.gz	SBESFHVABHYOIC-SSDOTTSWSA-N	0	0	190.193	0.866	10	30		ACEERN
N#CC1(C[C@H](O)CN2CC(F)C2)CC1	601959727	346927950	/nfs/dbraw/zinc/92/79/50/346927950.db2.gz	RLBQFXYBHVZPCB-VIFPVBQESA-N	0	0	198.241	0.695	10	30		ACEERN
N#CCN1CCO[C@H](C(F)F)CC1	601976973	346927956	/nfs/dbraw/zinc/92/79/56/346927956.db2.gz	SBESFHVABHYOIC-ZETCQYMHSA-N	0	0	190.193	0.866	10	30		ACEERN
N#CCN1C[C@H]2COC[C@H]2C1	601971440	346928020	/nfs/dbraw/zinc/92/80/20/346928020.db2.gz	BEJMKRCANMMYDO-OCAPTIKFSA-N	0	0	152.197	0.088	10	30		ACEERN
CN1CCCC[C@H](N(C)CC#N)C1=O	601971853	346928200	/nfs/dbraw/zinc/92/82/00/346928200.db2.gz	WSEWCQNCWVTWCD-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N1CC=CC1	602286100	346929578	/nfs/dbraw/zinc/92/95/78/346929578.db2.gz	GBTHNTDHIHMIQV-QMMMGPOBSA-N	0	0	179.223	0.727	10	30		ACEERN
C[C@H](C#N)CNC(=O)N1CC=CC1	602286099	346929608	/nfs/dbraw/zinc/92/96/08/346929608.db2.gz	GBTHNTDHIHMIQV-MRVPVSSYSA-N	0	0	179.223	0.727	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)COC(F)F	602421875	346931170	/nfs/dbraw/zinc/93/11/70/346931170.db2.gz	FZTWZPOESHFBPA-YFKPBYRVSA-N	0	0	192.165	0.596	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)COC(F)F	602421870	346931182	/nfs/dbraw/zinc/93/11/82/346931182.db2.gz	FZTWZPOESHFBPA-RXMQYKEDSA-N	0	0	192.165	0.596	10	30		ACEERN
C=CCOCC(=O)N(C)[C@@H](C)C#N	602422122	346931216	/nfs/dbraw/zinc/93/12/16/346931216.db2.gz	AXJFDJQWRBBGEA-QMMMGPOBSA-N	0	0	182.223	0.559	10	30		ACEERN
C=CCOCC(=O)N(C)[C@H](C)C#N	602422121	346931231	/nfs/dbraw/zinc/93/12/31/346931231.db2.gz	AXJFDJQWRBBGEA-MRVPVSSYSA-N	0	0	182.223	0.559	10	30		ACEERN
C=CCOCC(=O)NCC1(C)COC1	602727153	346941656	/nfs/dbraw/zinc/94/16/56/346941656.db2.gz	RKGPLKCTWVAKLN-UHFFFAOYSA-N	0	0	199.250	0.342	10	30		ACEERN
C=CCN(C)CCN(C#N)CC	602809619	346944683	/nfs/dbraw/zinc/94/46/83/346944683.db2.gz	APDNBFJIOGSYFW-UHFFFAOYSA-N	0	0	167.256	0.907	10	30		ACEERN
CO[C@H]1CN(CCCC#N)CCO1	602894521	346947168	/nfs/dbraw/zinc/94/71/68/346947168.db2.gz	DAVUJAMIWJWTRF-SECBINFHSA-N	0	0	184.239	0.595	10	30		ACEERN
CO[C@@H]1CN(CCCC#N)CCO1	602894522	346947305	/nfs/dbraw/zinc/94/73/05/346947305.db2.gz	DAVUJAMIWJWTRF-VIFPVBQESA-N	0	0	184.239	0.595	10	30		ACEERN
C[C@@H]1C[C@H](O)CCN1CCC#N	602930164	346948460	/nfs/dbraw/zinc/94/84/60/346948460.db2.gz	IQCNNCFOSCGBJP-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
Cc1cc(N(C)CC#N)n[nH]1	603012153	346949887	/nfs/dbraw/zinc/94/98/87/346949887.db2.gz	DRFJUISNCMIEIW-UHFFFAOYSA-N	0	0	150.185	0.678	10	30		ACEERN
C[C@H]1CCN1C(=O)[C@H](C)C#N	603265594	346952328	/nfs/dbraw/zinc/95/23/28/346952328.db2.gz	HXMUCBFQVYSNGQ-RQJHMYQMSA-N	0	0	152.197	0.767	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@H]1C	603265593	346952344	/nfs/dbraw/zinc/95/23/44/346952344.db2.gz	HXMUCBFQVYSNGQ-RNFRBKRXSA-N	0	0	152.197	0.767	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@H]1C	603265591	346952455	/nfs/dbraw/zinc/95/24/55/346952455.db2.gz	HXMUCBFQVYSNGQ-BQBZGAKWSA-N	0	0	152.197	0.767	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@H]1C	603265592	346952526	/nfs/dbraw/zinc/95/25/26/346952526.db2.gz	HXMUCBFQVYSNGQ-NKWVEPMBSA-N	0	0	152.197	0.767	10	30		ACEERN
C=C(C)[C@H](CO)SCCO	603311247	346952992	/nfs/dbraw/zinc/95/29/92/346952992.db2.gz	JJHLVXKORFMHFG-ZETCQYMHSA-N	0	0	162.254	0.649	10	30		ACEERN
C=C(C)[C@@H](CO)SCCO	603311246	346953134	/nfs/dbraw/zinc/95/31/34/346953134.db2.gz	JJHLVXKORFMHFG-SSDOTTSWSA-N	0	0	162.254	0.649	10	30		ACEERN
N#Cc1cn(CCCF)nn1	603332672	346953631	/nfs/dbraw/zinc/95/36/31/346953631.db2.gz	FFJUGCNGCXUFIJ-UHFFFAOYSA-N	0	0	154.148	0.509	10	30		ACEERN
COCCCCCn1cc(C#N)nn1	603332831	346953833	/nfs/dbraw/zinc/95/38/33/346953833.db2.gz	HQSIVSJZEGVYQT-UHFFFAOYSA-N	0	0	194.238	0.966	10	30		ACEERN
N#Cc1ccn(CCF)c(=O)c1	603347033	346954687	/nfs/dbraw/zinc/95/46/87/346954687.db2.gz	FWUGWTLHUILVNI-UHFFFAOYSA-N	0	0	166.155	0.689	10	30		ACEERN
COC(=O)Cn1c(C#N)nc(C)c1C	603347426	346954904	/nfs/dbraw/zinc/95/49/04/346954904.db2.gz	BXDQWSIMDBLVQH-UHFFFAOYSA-N	0	0	193.206	0.545	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H](C)C=C	612262426	347046214	/nfs/dbraw/zinc/04/62/14/347046214.db2.gz	BJEIXBLSGZAIMP-RQJHMYQMSA-N	0	0	155.197	0.224	10	30		ACEERN
C=CCN(CC=C)Cc1nncn1C	604046742	346961231	/nfs/dbraw/zinc/96/12/31/346961231.db2.gz	IDXWBBSQWHDUHJ-UHFFFAOYSA-N	0	0	192.266	0.989	10	30		ACEERN
COC(=O)CC1CCN(CC#N)CC1	604274426	346962061	/nfs/dbraw/zinc/96/20/61/346962061.db2.gz	BFZKQDPKGLXOAN-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
Cc1noc(CN(CC#N)C2CC2)n1	604490120	346963254	/nfs/dbraw/zinc/96/32/54/346963254.db2.gz	AMXYIVKYARQABG-UHFFFAOYSA-N	0	0	192.222	0.866	10	30		ACEERN
CC(=O)NCCCN(C)C[C@H](C)C#N	604434973	346963338	/nfs/dbraw/zinc/96/33/38/346963338.db2.gz	BRDMWWYFCPBQQP-SECBINFHSA-N	0	0	197.282	0.604	10	30		ACEERN
CCOCC(=O)N(C)C1(C#N)CCC1	604465617	346963353	/nfs/dbraw/zinc/96/33/53/346963353.db2.gz	FUKXHFPIABGKGH-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CC(=O)NCCCN(C)C[C@@H](C)C#N	604434974	346963446	/nfs/dbraw/zinc/96/34/46/346963446.db2.gz	BRDMWWYFCPBQQP-VIFPVBQESA-N	0	0	197.282	0.604	10	30		ACEERN
COCCCC(=O)N(CC#N)C1CC1	604481247	346963475	/nfs/dbraw/zinc/96/34/75/346963475.db2.gz	CJCVKUUXFGIVFW-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CCN(CC#N)C(=O)COCC1CC1	604481066	346963534	/nfs/dbraw/zinc/96/35/34/346963534.db2.gz	IBQIPXMXFIRBLP-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CCOC(=O)CCN(CC#N)C1CC1	604526593	346963948	/nfs/dbraw/zinc/96/39/48/346963948.db2.gz	GEQRXYUZUKPHPL-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CCN(CC#N)CCN1CCCC1=O	604541021	346964145	/nfs/dbraw/zinc/96/41/45/346964145.db2.gz	ATMVXFQLPHPULI-UHFFFAOYSA-N	0	0	195.266	0.454	10	30		ACEERN
CCc1n[nH]cc1C(=O)N[C@@H](C)C#N	604543869	346964660	/nfs/dbraw/zinc/96/46/60/346964660.db2.gz	QHOQLTQGNDPSPN-LURJTMIESA-N	0	0	192.222	0.614	10	30		ACEERN
CCOC(=O)CCC(=O)N[C@H](C)C#N	604544071	346964713	/nfs/dbraw/zinc/96/47/13/346964713.db2.gz	QBRAQZDCHRKBII-SSDOTTSWSA-N	0	0	198.222	0.358	10	30		ACEERN
CCO[C@@H](C)C(=O)N(CC#N)CC#N	604544411	346964821	/nfs/dbraw/zinc/96/48/21/346964821.db2.gz	IDFSCZWWVRILCL-QMMMGPOBSA-N	0	0	195.222	0.287	10	30		ACEERN
CCOC(=O)CC(=O)N(CC)CC#N	604573140	346965377	/nfs/dbraw/zinc/96/53/77/346965377.db2.gz	FDWCOBSJZCTIOF-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ccc[nH]c1=O	604572529	346965544	/nfs/dbraw/zinc/96/55/44/346965544.db2.gz	JMBBLUXAGSEIMF-ZCFIWIBFSA-N	0	0	191.190	0.429	10	30		ACEERN
C=CCNC(=O)[C@@H](O)C1CCOCC1	605423276	346970920	/nfs/dbraw/zinc/97/09/20/346970920.db2.gz	XLQXUNFRWAVPEV-VIFPVBQESA-N	0	0	199.250	0.076	10	30		ACEERN
C=CCCC(=O)NCc1noc(C)n1	605516424	346971658	/nfs/dbraw/zinc/97/16/58/346971658.db2.gz	AWRCEFIPXNGECT-UHFFFAOYSA-N	0	0	195.222	0.960	10	30		ACEERN
C=CCCCN(C)C(=O)CNC(C)=O	605644596	346972867	/nfs/dbraw/zinc/97/28/67/346972867.db2.gz	QSEYUYIELLOQNU-UHFFFAOYSA-N	0	0	198.266	0.547	10	30		ACEERN
C=CCCCN(C)C(=O)CNC(N)=O	605897026	346973409	/nfs/dbraw/zinc/97/34/09/346973409.db2.gz	SKRHITHWKHQMPU-UHFFFAOYSA-N	0	0	199.254	0.079	10	30		ACEERN
C/[N+]([O-])=C\c1ccccn1	606223623	346974036	/nfs/dbraw/zinc/97/40/36/346974036.db2.gz	WNZXXXUZOCBZCU-RMKNXTFCSA-N	0	0	137.162	0.532	10	30		ACEERN
Cc1cc(=O)n(CC2(C#N)CC2)cn1	606260974	346974652	/nfs/dbraw/zinc/97/46/52/346974652.db2.gz	HAKJZXCWGPZWJZ-UHFFFAOYSA-N	0	0	189.218	0.856	10	30		ACEERN
Cc1nnccc1C(=O)N[C@H](C)C#N	606262699	346974639	/nfs/dbraw/zinc/97/46/39/346974639.db2.gz	BJYNHLKZHMENCG-ZCFIWIBFSA-N	0	0	190.206	0.427	10	30		ACEERN
C[C@H](C#N)NC(=O)c1ncccc1O	606263967	346974849	/nfs/dbraw/zinc/97/48/49/346974849.db2.gz	FSWIIJNPAIYNPX-ZCFIWIBFSA-N	0	0	191.190	0.429	10	30		ACEERN
CN1CC(=O)N(CC2(C#N)CC2)C1=O	606266851	346975085	/nfs/dbraw/zinc/97/50/85/346975085.db2.gz	FGFPOAMFFQESFI-UHFFFAOYSA-N	0	0	193.206	0.184	10	30		ACEERN
C[C@]1(C(=O)NC2(C#N)CC2)CCCO1	606267556	346975560	/nfs/dbraw/zinc/97/55/60/346975560.db2.gz	XAZCRLSWGWITSQ-SECBINFHSA-N	0	0	194.234	0.728	10	30		ACEERN
C[C@@]1(C(=O)NC2(C#N)CC2)CCCO1	606267558	346975974	/nfs/dbraw/zinc/97/59/74/346975974.db2.gz	XAZCRLSWGWITSQ-VIFPVBQESA-N	0	0	194.234	0.728	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](COC)C1	606967129	346987101	/nfs/dbraw/zinc/98/71/01/346987101.db2.gz	XUHSMDJVJKNLBB-SECBINFHSA-N	0	0	198.266	0.850	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](COC)C1	606967130	346987188	/nfs/dbraw/zinc/98/71/88/346987188.db2.gz	XUHSMDJVJKNLBB-VIFPVBQESA-N	0	0	198.266	0.850	10	30		ACEERN
CC#CCN(C)Cc1cc[nH]n1	607731975	346994318	/nfs/dbraw/zinc/99/43/18/346994318.db2.gz	WWKMOPLNRNXBPW-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
CC#CCN(C)Cc1nnc(C)n1C	607753637	346996439	/nfs/dbraw/zinc/99/64/39/346996439.db2.gz	QYWDLNFZXWKFJK-UHFFFAOYSA-N	0	0	192.266	0.579	10	30		ACEERN
C=CCNC(=O)NCc1noc(C)n1	608142639	347000198	/nfs/dbraw/zinc/00/01/98/347000198.db2.gz	COANDLOGLKOQDQ-UHFFFAOYSA-N	0	0	196.210	0.363	10	30		ACEERN
C=C(C)CN(C)Cc1ncnn1C	608752394	347013242	/nfs/dbraw/zinc/01/32/42/347013242.db2.gz	DQDMQRNCCGNRBU-UHFFFAOYSA-N	0	0	180.255	0.823	10	30		ACEERN
C=CCNC(=O)N(CCO)CC1CC1	608615777	347013356	/nfs/dbraw/zinc/01/33/56/347013356.db2.gz	OMPCKIPBFYQDAF-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C[C@@H](OCC1CC1)C(=O)N(C)CC#N	608777516	347014563	/nfs/dbraw/zinc/01/45/63/347014563.db2.gz	DAZFAGKLGMCIRU-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCCO[C@H](C)C(=O)N(C)CC#N	608777523	347014639	/nfs/dbraw/zinc/01/46/39/347014639.db2.gz	FOSKOKCPTUMJAE-SECBINFHSA-N	0	0	196.250	0.950	10	30		ACEERN
CCc1n[nH]cc1C(=O)N(C)CC#N	608777535	347014688	/nfs/dbraw/zinc/01/46/88/347014688.db2.gz	UIFSTBPAIISSFE-UHFFFAOYSA-N	0	0	192.222	0.568	10	30		ACEERN
C[C@H](OCC1CC1)C(=O)N(C)CC#N	608777518	347014792	/nfs/dbraw/zinc/01/47/92/347014792.db2.gz	DAZFAGKLGMCIRU-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
CN(CC#N)C(=O)C1(C)CCOCC1	608853334	347015325	/nfs/dbraw/zinc/01/53/25/347015325.db2.gz	DWQCYUSFGREQFW-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
N#CCN(CCn1cncn1)C1CC1	608909303	347015346	/nfs/dbraw/zinc/01/53/46/347015346.db2.gz	BIEXEFYOGCBBEM-UHFFFAOYSA-N	0	0	191.238	0.266	10	30		ACEERN
COCCC(=O)N(C)C1(C#N)CCC1	608903384	347015356	/nfs/dbraw/zinc/01/53/56/347015356.db2.gz	BPNKOSSTWSBCON-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CN(CC#N)CCCN1CCCC1=O	609039863	347015879	/nfs/dbraw/zinc/01/58/79/347015879.db2.gz	HKRLAVZNYQRXHT-UHFFFAOYSA-N	0	0	195.266	0.454	10	30		ACEERN
CC(C)n1nnnc1CN(C)CC#N	609039920	347015971	/nfs/dbraw/zinc/01/59/71/347015971.db2.gz	UUWZFSDLRXUNLJ-UHFFFAOYSA-N	0	0	194.242	0.209	10	30		ACEERN
CN(CC#N)C/C=C/CN(C)CC#N	609039847	347016009	/nfs/dbraw/zinc/01/60/09/347016009.db2.gz	AEZHGJUZGUCQPD-ONEGZZNKSA-N	0	0	192.266	0.453	10	30		ACEERN
CN(CC#N)C/C=C\CN(C)CC#N	609039843	347016086	/nfs/dbraw/zinc/01/60/86/347016086.db2.gz	AEZHGJUZGUCQPD-ARJAWSKDSA-N	0	0	192.266	0.453	10	30		ACEERN
CN(CC#N)CC(=O)N(C)CC1CC1	609039876	347016112	/nfs/dbraw/zinc/01/61/12/347016112.db2.gz	IRQNNZMSDKYCOJ-UHFFFAOYSA-N	0	0	195.266	0.310	10	30		ACEERN
CCn1ccnc1CN(C)CC#N	609039866	347016181	/nfs/dbraw/zinc/01/61/81/347016181.db2.gz	HPGJYQSEFFYGHQ-UHFFFAOYSA-N	0	0	178.239	0.858	10	30		ACEERN
C=CCOCC(=O)N(CC#N)CC#N	609168645	347016687	/nfs/dbraw/zinc/01/66/87/347016687.db2.gz	IAOQSZMPNIJCAR-UHFFFAOYSA-N	0	0	193.206	0.065	10	30		ACEERN
CCc1nc(CN(C)CC#N)no1	609203452	347016699	/nfs/dbraw/zinc/01/66/99/347016699.db2.gz	BPVCCALQLBQPHC-UHFFFAOYSA-N	0	0	180.211	0.587	10	30		ACEERN
N#CCN(CCCCO)C1CC1	609144490	347016713	/nfs/dbraw/zinc/01/67/13/347016713.db2.gz	GVFQMIJLSLHEQR-UHFFFAOYSA-N	0	0	168.240	0.747	10	30		ACEERN
N#CCCN1CC(n2cccn2)C1	609260238	347017255	/nfs/dbraw/zinc/01/72/55/347017255.db2.gz	MXKJLWWLMNMBBS-UHFFFAOYSA-N	0	0	176.223	0.653	10	30		ACEERN
N#Cc1cnc(Nc2cn[nH]c2)cn1	609287658	347017304	/nfs/dbraw/zinc/01/73/04/347017304.db2.gz	IZPBZGYQPWDRSP-UHFFFAOYSA-N	0	0	186.178	0.815	10	30		ACEERN
C=CCOCC(=O)N(CC)CCC#N	609213766	347017494	/nfs/dbraw/zinc/01/74/94/347017494.db2.gz	HXIPLKVZYRTISL-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
CCc1nc(CN(CC)CC#N)no1	609536426	347018517	/nfs/dbraw/zinc/01/85/17/347018517.db2.gz	BJOGBJWVXGCLAW-UHFFFAOYSA-N	0	0	194.238	0.977	10	30		ACEERN
N#CCNC(=O)c1ccc(C#N)nc1	609661249	347019765	/nfs/dbraw/zinc/01/97/65/347019765.db2.gz	LIDHARDZTLZCGY-UHFFFAOYSA-N	0	0	186.174	0.207	10	30		ACEERN
CN(CC#N)CCCCN(C)CC#N	609823457	347019813	/nfs/dbraw/zinc/01/98/13/347019813.db2.gz	HCOWAKAEQDWNOB-UHFFFAOYSA-N	0	0	194.282	0.677	10	30		ACEERN
N#Cc1ccc(C(=O)N2CCC2)cn1	609659074	347019851	/nfs/dbraw/zinc/01/98/51/347019851.db2.gz	NRFGRYLNXBHAKO-UHFFFAOYSA-N	0	0	187.202	0.799	10	30		ACEERN
CC(C)OC(=O)[C@@H]1CCCN1CC#N	609895408	347019892	/nfs/dbraw/zinc/01/98/92/347019892.db2.gz	NLKNLKLKCRIMBV-VIFPVBQESA-N	0	0	196.250	0.926	10	30		ACEERN
CC(=O)NCCCN(C)[C@@H](C)CC#N	609799746	347020057	/nfs/dbraw/zinc/02/00/57/347020057.db2.gz	GVKZHROHBZDDAY-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
COC(=O)CCCN(CC#N)C1CC1	609709219	347020131	/nfs/dbraw/zinc/02/01/31/347020131.db2.gz	DQXZOTBIQRWMJH-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
CC(=O)NCCCN(C)[C@H](C)CC#N	609799745	347020181	/nfs/dbraw/zinc/02/01/81/347020181.db2.gz	GVKZHROHBZDDAY-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CN(CC#N)Cc1ccon1	610079882	347020703	/nfs/dbraw/zinc/02/07/03/347020703.db2.gz	AQIWODLJMDCYGL-UHFFFAOYSA-N	0	0	151.169	0.630	10	30		ACEERN
CCOC(=O)CC(=O)NC1(C#N)CC1	609990257	347020829	/nfs/dbraw/zinc/02/08/29/347020829.db2.gz	DXGGEUPJSGWIKZ-UHFFFAOYSA-N	0	0	196.206	0.112	10	30		ACEERN
CCc1ocnc1C(=O)N(C)CC#N	610062560	347020979	/nfs/dbraw/zinc/02/09/79/347020979.db2.gz	FCIDUTLDBCGPLH-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
C=CCn1nc(C(=O)OC)ccc1=O	610034264	347021068	/nfs/dbraw/zinc/02/10/68/347021068.db2.gz	GAIFJHLCXLHDGL-UHFFFAOYSA-N	0	0	194.190	0.216	10	30		ACEERN
CCCC(=O)N(CC#N)CC(=O)OC	609992225	347021086	/nfs/dbraw/zinc/02/10/86/347021086.db2.gz	GIKYOVSBTXFVKU-UHFFFAOYSA-N	0	0	198.222	0.312	10	30		ACEERN
COC(=O)CN(CC#N)C(=O)C(C)C	609991924	347021154	/nfs/dbraw/zinc/02/11/54/347021154.db2.gz	FSFSIHNFMIJCNQ-UHFFFAOYSA-N	0	0	198.222	0.168	10	30		ACEERN
CN1CC[C@@H](N(C)CCCC#N)C1=O	610003487	347021248	/nfs/dbraw/zinc/02/12/48/347021248.db2.gz	ACGFUEVAAFHDPC-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CN1CC[C@H](N(C)CCCC#N)C1=O	610003488	347021264	/nfs/dbraw/zinc/02/12/64/347021264.db2.gz	ACGFUEVAAFHDPC-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CN(CC#N)CCOC[C@@H]1CCCO1	610161262	347021581	/nfs/dbraw/zinc/02/15/81/347021581.db2.gz	ABDDDAVUSNUUOX-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
CC(C)OCCCn1cnc(C#N)n1	610167348	347021657	/nfs/dbraw/zinc/02/16/57/347021657.db2.gz	IALUGQKBWQKEHP-UHFFFAOYSA-N	0	0	194.238	0.965	10	30		ACEERN
CN(CC#N)CCOC[C@H]1CCCO1	610161263	347021907	/nfs/dbraw/zinc/02/19/07/347021907.db2.gz	ABDDDAVUSNUUOX-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
CCN(CC#N)C(=O)Cc1ccon1	610115441	347022008	/nfs/dbraw/zinc/02/20/08/347022008.db2.gz	YLMAARYKQBWFQX-UHFFFAOYSA-N	0	0	193.206	0.589	10	30		ACEERN
CC#CCN(CCOC)CC(=O)OC	610213396	347022662	/nfs/dbraw/zinc/02/26/62/347022662.db2.gz	BPEVBVPPXZNNBZ-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
COCCOC[C@H]1CCN(CC#N)C1	610370696	347024233	/nfs/dbraw/zinc/02/42/33/347024233.db2.gz	FEVZPNDCUYKMQN-JTQLQIEISA-N	0	0	198.266	0.495	10	30		ACEERN
CN(CC#N)CC1(C)COC1	610370180	347024281	/nfs/dbraw/zinc/02/42/81/347024281.db2.gz	BHVVLOYGXOGPLQ-UHFFFAOYSA-N	0	0	154.213	0.478	10	30		ACEERN
COCCOC[C@@H]1CCN(CC#N)C1	610370697	347024481	/nfs/dbraw/zinc/02/44/81/347024481.db2.gz	FEVZPNDCUYKMQN-SNVBAGLBSA-N	0	0	198.266	0.495	10	30		ACEERN
CN(CC#N)CCCN1CCOCC1	610370185	347024683	/nfs/dbraw/zinc/02/46/83/347024683.db2.gz	GYVHQBHCPZVRSO-UHFFFAOYSA-N	0	0	197.282	0.164	10	30		ACEERN
CN(CCC#N)Cc1cnccn1	610432563	347025030	/nfs/dbraw/zinc/02/50/30/347025030.db2.gz	NHLHFVAMVYRKSF-UHFFFAOYSA-N	0	0	176.223	0.822	10	30		ACEERN
C[C@H](C(=O)NCC#N)c1cccnc1	610424939	347025038	/nfs/dbraw/zinc/02/50/38/347025038.db2.gz	GJCJZDVCVVJTSE-QMMMGPOBSA-N	0	0	189.218	0.825	10	30		ACEERN
CC(C)N(CCC#N)C(=O)CC(N)=O	610425358	347025070	/nfs/dbraw/zinc/02/50/70/347025070.db2.gz	WVTVGWWOTDRZCQ-UHFFFAOYSA-N	0	0	197.238	0.012	10	30		ACEERN
C[C@@H](C(=O)NCC#N)c1cccnc1	610424938	347025170	/nfs/dbraw/zinc/02/51/70/347025170.db2.gz	GJCJZDVCVVJTSE-MRVPVSSYSA-N	0	0	189.218	0.825	10	30		ACEERN
CCN(CCC#N)CCCNC(C)=O	610485197	347025624	/nfs/dbraw/zinc/02/56/24/347025624.db2.gz	IAQKFWMMFJQAPO-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
CN(CC#N)Cc1cn[nH]c1	610487246	347026003	/nfs/dbraw/zinc/02/60/03/347026003.db2.gz	DJMCTWOZLFUVNA-UHFFFAOYSA-N	0	0	150.185	0.365	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)N1CCC1	610577864	347026489	/nfs/dbraw/zinc/02/64/89/347026489.db2.gz	LEXAKPOTYFJEDR-UHFFFAOYSA-N	0	0	189.218	0.743	10	30		ACEERN
N#CCNC(=O)Cc1cccc(C#N)c1	610520948	347026509	/nfs/dbraw/zinc/02/65/09/347026509.db2.gz	QCBSSRKBJJADPW-UHFFFAOYSA-N	0	0	199.213	0.741	10	30		ACEERN
C[C@@H](C#N)NC(=O)CCOCC1CC1	610578916	347026700	/nfs/dbraw/zinc/02/67/00/347026700.db2.gz	XKPAYFRKWKSOFQ-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(CC#N)C(=O)CCOCC1CC1	610578855	347026728	/nfs/dbraw/zinc/02/67/28/347026728.db2.gz	SAXXKJLTBYENKI-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
Cn1cncc1CN(CC#N)C1CC1	610580925	347027069	/nfs/dbraw/zinc/02/70/69/347027069.db2.gz	CEJYVGWAFSLJMJ-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
N#C[C@H]1CN(CC2(O)CCC2)CCO1	610710523	347029726	/nfs/dbraw/zinc/02/97/26/347029726.db2.gz	WZCWYBDOWPFRKQ-VIFPVBQESA-N	0	0	196.250	0.126	10	30		ACEERN
CCN(CCC#N)[C@H]1CCCNC1=O	610843842	347031533	/nfs/dbraw/zinc/03/15/33/347031533.db2.gz	ZRZCZMUWTCXCTC-VIFPVBQESA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)NC2(C#N)CC2)O1	610785780	347031612	/nfs/dbraw/zinc/03/16/12/347031612.db2.gz	GTMVJGBBYFLLRJ-JGVFFNPUSA-N	0	0	194.234	0.726	10	30		ACEERN
Cc1c(CN(C)CC#N)cnn1C	610842990	347031665	/nfs/dbraw/zinc/03/16/65/347031665.db2.gz	WNQGNGQDMHKISJ-UHFFFAOYSA-N	0	0	178.239	0.684	10	30		ACEERN
CCN(CCC#N)[C@@H]1CCCNC1=O	610843841	347031669	/nfs/dbraw/zinc/03/16/69/347031669.db2.gz	ZRZCZMUWTCXCTC-SECBINFHSA-N	0	0	195.266	0.501	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)NC2(C#N)CC2)O1	610785782	347031699	/nfs/dbraw/zinc/03/16/99/347031699.db2.gz	GTMVJGBBYFLLRJ-YUMQZZPRSA-N	0	0	194.234	0.726	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)NC2(C#N)CC2)O1	610785781	347031867	/nfs/dbraw/zinc/03/18/67/347031867.db2.gz	GTMVJGBBYFLLRJ-SFYZADRCSA-N	0	0	194.234	0.726	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)NC2(C#N)CC2)O1	610785779	347031930	/nfs/dbraw/zinc/03/19/30/347031930.db2.gz	GTMVJGBBYFLLRJ-HTQZYQBOSA-N	0	0	194.234	0.726	10	30		ACEERN
Cc1ccncc1Cn1cnc(C#N)n1	610914557	347032283	/nfs/dbraw/zinc/03/22/83/347032283.db2.gz	HASKLWJKDSTWSF-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
CCN(CCC#N)[C@H]1CCNC1=O	610899108	347032580	/nfs/dbraw/zinc/03/25/80/347032580.db2.gz	GAITXWQXHQVPCQ-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H](CCN(C)CC#N)N(C)CC#N	610899970	347032653	/nfs/dbraw/zinc/03/26/53/347032653.db2.gz	GVCUQNDXZQLGJA-SNVBAGLBSA-N	0	0	194.282	0.676	10	30		ACEERN
C[C@@H](CCN(C)CC#N)N(C)CC#N	610899969	347032781	/nfs/dbraw/zinc/03/27/81/347032781.db2.gz	GVCUQNDXZQLGJA-JTQLQIEISA-N	0	0	194.282	0.676	10	30		ACEERN
CCN(CCC#N)[C@@H]1CCNC1=O	610899107	347032870	/nfs/dbraw/zinc/03/28/70/347032870.db2.gz	GAITXWQXHQVPCQ-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
CCN(C)C(=O)CCN(C)CCC#N	610899109	347032923	/nfs/dbraw/zinc/03/29/23/347032923.db2.gz	HICMGMCNSJRTDX-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
COC(=O)C[C@@H]1CCCN1CCC#N	610991174	347033578	/nfs/dbraw/zinc/03/35/78/347033578.db2.gz	HODOXMPRDHTLLS-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCOCCO[C@H]1CCN(CC#N)C1	611003744	347033650	/nfs/dbraw/zinc/03/36/50/347033650.db2.gz	CAMFBKAMAYQRBN-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
COC(=O)C[C@H]1CCCN1CCC#N	610991173	347033867	/nfs/dbraw/zinc/03/38/67/347033867.db2.gz	HODOXMPRDHTLLS-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
COCCC1(C(=O)N(C)CC#N)CC1	610949674	347033938	/nfs/dbraw/zinc/03/39/38/347033938.db2.gz	HEWSOFDCWOYPQX-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CNC(=O)CN(C[C@H](C)C#N)C1CC1	611091607	347034816	/nfs/dbraw/zinc/03/48/16/347034816.db2.gz	FJGNLLXPSOVOLP-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)CN(C[C@@H](C)C#N)C1CC1	611091608	347034858	/nfs/dbraw/zinc/03/48/58/347034858.db2.gz	FJGNLLXPSOVOLP-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
Cn1cc(CN(CC#N)C2CC2)nn1	611185053	347035178	/nfs/dbraw/zinc/03/51/78/347035178.db2.gz	BTVHEKUZQPPKPM-UHFFFAOYSA-N	0	0	191.238	0.303	10	30		ACEERN
Cc1cnc(CN(C)CC#N)nc1	611170628	347035297	/nfs/dbraw/zinc/03/52/97/347035297.db2.gz	PRLFUEAFEABKKN-UHFFFAOYSA-N	0	0	176.223	0.740	10	30		ACEERN
N#CCN1CCOC[C@H]1C(F)(F)F	611178456	347035501	/nfs/dbraw/zinc/03/55/01/347035501.db2.gz	IWCPPZPVSBOAMK-LURJTMIESA-N	0	0	194.156	0.773	10	30		ACEERN
N#CCN1CC[C@@H](N2CCCC2=O)C1	611180424	347035513	/nfs/dbraw/zinc/03/55/13/347035513.db2.gz	HGLHJDAXCBQHBK-SECBINFHSA-N	0	0	193.250	0.207	10	30		ACEERN
N#CCN1CC[C@H](N2CCCC2=O)C1	611180426	347035671	/nfs/dbraw/zinc/03/56/71/347035671.db2.gz	HGLHJDAXCBQHBK-VIFPVBQESA-N	0	0	193.250	0.207	10	30		ACEERN
CC#CCNC(=O)c1ccc(C#N)nc1	611194425	347036102	/nfs/dbraw/zinc/03/61/02/347036102.db2.gz	FBDZVBCFIBKTES-UHFFFAOYSA-N	0	0	199.213	0.706	10	30		ACEERN
Cn1ccc(CN(CC#N)C2CC2)n1	611264912	347036746	/nfs/dbraw/zinc/03/67/46/347036746.db2.gz	DBJDTNCWCPAJOR-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
CC(=O)NCCCn1ccnc1C#N	611290834	347036843	/nfs/dbraw/zinc/03/68/43/347036843.db2.gz	WBLVMGQJMSPGAK-UHFFFAOYSA-N	0	0	192.222	0.281	10	30		ACEERN
C[C@H]1OCC[C@H]1N(CCO)CCC#N	611290240	347036872	/nfs/dbraw/zinc/03/68/72/347036872.db2.gz	DJEPIRHLDAIYAK-NXEZZACHSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@H]1OCC[C@@H]1N(CCO)CCC#N	611290243	347036961	/nfs/dbraw/zinc/03/69/61/347036961.db2.gz	DJEPIRHLDAIYAK-ZJUUUORDSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@@H]1OCC[C@@H]1N(CCO)CCC#N	611290241	347036967	/nfs/dbraw/zinc/03/69/67/347036967.db2.gz	DJEPIRHLDAIYAK-UWVGGRQHSA-N	0	0	198.266	0.372	10	30		ACEERN
C[C@@H]1OCC[C@H]1N(CCO)CCC#N	611290242	347037050	/nfs/dbraw/zinc/03/70/50/347037050.db2.gz	DJEPIRHLDAIYAK-VHSXEESVSA-N	0	0	198.266	0.372	10	30		ACEERN
Cn1nncc1CN(CC#N)C1CC1	611264913	347037090	/nfs/dbraw/zinc/03/70/90/347037090.db2.gz	DPQHQMZKLPPFSP-UHFFFAOYSA-N	0	0	191.238	0.303	10	30		ACEERN
Cn1nccc1CN(CC#N)C1CC1	611265085	347037118	/nfs/dbraw/zinc/03/71/18/347037118.db2.gz	AQTRUHFHPACAPI-UHFFFAOYSA-N	0	0	190.250	0.908	10	30		ACEERN
Cn1nccc1Cn1ccnc1C#N	611372055	347037871	/nfs/dbraw/zinc/03/78/71/347037871.db2.gz	QJHIKPZQPFPGOZ-UHFFFAOYSA-N	0	0	187.206	0.537	10	30		ACEERN
C[C@H](C#N)C(=O)NCCc1ccc[nH]1	611331637	347037961	/nfs/dbraw/zinc/03/79/61/347037961.db2.gz	CIAUIWODMYLZBN-MRVPVSSYSA-N	0	0	191.234	0.833	10	30		ACEERN
C[C@@H](C#N)C(=O)NCCc1ccc[nH]1	611331646	347037986	/nfs/dbraw/zinc/03/79/86/347037986.db2.gz	CIAUIWODMYLZBN-QMMMGPOBSA-N	0	0	191.234	0.833	10	30		ACEERN
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CN(CC#N)C(=O)Cc1ccncc1	611534793	347039832	/nfs/dbraw/zinc/03/98/32/347039832.db2.gz	GCGKGOLDYSGIAT-UHFFFAOYSA-N	0	0	189.218	0.606	10	30		ACEERN
COC[C@](C)(C#N)NC(=O)C1=CCC1	611543989	347039863	/nfs/dbraw/zinc/03/98/63/347039863.db2.gz	ZHQWGPRPTKCALU-JTQLQIEISA-N	0	0	194.234	0.751	10	30		ACEERN
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C[C@H](C#N)CNC(=O)NCC[C@@H](C)O	611634715	347040934	/nfs/dbraw/zinc/04/09/34/347040934.db2.gz	NPPQSPMCDFQZHO-HTQZYQBOSA-N	0	0	199.254	0.216	10	30		ACEERN
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C[C@@H](O)CCNC(=O)NC[C@@H](C)C#N	611634716	347041188	/nfs/dbraw/zinc/04/11/88/347041188.db2.gz	NPPQSPMCDFQZHO-JGVFFNPUSA-N	0	0	199.254	0.216	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCC[C@H]1C	611649232	347041592	/nfs/dbraw/zinc/04/15/92/347041592.db2.gz	HQDSIOYUKFVVSJ-HTQZYQBOSA-N	0	0	169.224	0.544	10	30		ACEERN
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C=C[C@@H](O)C(=O)N1CCC[C@@H]1C	611649249	347041809	/nfs/dbraw/zinc/04/18/09/347041809.db2.gz	HQDSIOYUKFVVSJ-JGVFFNPUSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCC[C@@H]1C	611649253	347041956	/nfs/dbraw/zinc/04/19/56/347041956.db2.gz	HQDSIOYUKFVVSJ-YUMQZZPRSA-N	0	0	169.224	0.544	10	30		ACEERN
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C=C[C@H](O)C(=O)NC1(CC)CCC1	611897644	347043263	/nfs/dbraw/zinc/04/32/63/347043263.db2.gz	PXYHBYRLPYVADD-QMMMGPOBSA-N	0	0	183.251	0.982	10	30		ACEERN
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Cc1cn2c(n1)CN(CCC#N)CC2	611801991	347043388	/nfs/dbraw/zinc/04/33/88/347043388.db2.gz	DWIZYSOKSMFUBT-UHFFFAOYSA-N	0	0	190.250	0.921	10	30		ACEERN
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C=C[C@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	612265537	347046936	/nfs/dbraw/zinc/04/69/36/347046936.db2.gz	ZTVNZPBHOODYFG-RBXMUDONSA-N	0	0	181.235	0.570	10	30		ACEERN
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C=C[C@H](C)NC(=O)Cc1cnnn1C	612264020	347047025	/nfs/dbraw/zinc/04/70/25/347047025.db2.gz	MQJDIJKOPHIKSY-ZETCQYMHSA-N	0	0	194.238	0.048	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	612265536	347047088	/nfs/dbraw/zinc/04/70/88/347047088.db2.gz	ZTVNZPBHOODYFG-HXFLIBJXSA-N	0	0	181.235	0.570	10	30		ACEERN
CCOC(=O)CC(=O)NCCCC#N	612333647	347047526	/nfs/dbraw/zinc/04/75/26/347047526.db2.gz	GPCXPLZSHCFNRD-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
COc1cc(C(=O)N[C@H](C)C#N)on1	612416986	347048235	/nfs/dbraw/zinc/04/82/35/347048235.db2.gz	BZFVBSAZXODXKO-RXMQYKEDSA-N	0	0	195.178	0.325	10	30		ACEERN
C[C@@H](O)CCNC(=O)NCCCC#N	612379975	347048268	/nfs/dbraw/zinc/04/82/68/347048268.db2.gz	CBIQLRCOWONFKF-MRVPVSSYSA-N	0	0	199.254	0.360	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)NCCCC#N	612380243	347048383	/nfs/dbraw/zinc/04/83/83/347048383.db2.gz	VAHZTUGBBSBAAD-QMMMGPOBSA-N	0	0	199.254	0.312	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C(C)(C)C#N	612572388	347049831	/nfs/dbraw/zinc/04/98/31/347049831.db2.gz	GAONDWJVWILRCK-QMMMGPOBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C(C)(C)C#N	612572377	347050101	/nfs/dbraw/zinc/05/01/01/347050101.db2.gz	GAONDWJVWILRCK-MRVPVSSYSA-N	0	0	196.250	0.589	10	30		ACEERN
COCCOC1CN(CCC#N)C1	612678922	347051245	/nfs/dbraw/zinc/05/12/45/347051245.db2.gz	CLVLEZYFZBCUKW-UHFFFAOYSA-N	0	0	184.239	0.247	10	30		ACEERN
COCCCOC1CN(CCC#N)C1	612679021	347051340	/nfs/dbraw/zinc/05/13/40/347051340.db2.gz	RZQUHCMNMGETQL-UHFFFAOYSA-N	0	0	198.266	0.637	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC2(CC(F)C2)C1	612888932	347053197	/nfs/dbraw/zinc/05/31/97/347053197.db2.gz	WPIKAXZAWYLYJY-MRVPVSSYSA-N	0	0	199.225	0.494	10	30		ACEERN
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C=CCN1C(=O)C(=O)N(CC=C)C1=O	612877860	347053299	/nfs/dbraw/zinc/05/32/99/347053299.db2.gz	HSXAJNOCUQVCIM-UHFFFAOYSA-N	0	0	194.190	0.149	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1csc(C)n1	612880949	347053354	/nfs/dbraw/zinc/05/33/54/347053354.db2.gz	VDHYPCKZTFMHMF-LURJTMIESA-N	0	0	198.247	0.937	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1csc(C)n1	612880950	347053486	/nfs/dbraw/zinc/05/34/86/347053486.db2.gz	VDHYPCKZTFMHMF-ZCFIWIBFSA-N	0	0	198.247	0.937	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H](C)c1cn[nH]c1	613018191	347053765	/nfs/dbraw/zinc/05/37/65/347053765.db2.gz	JUPSNRSDIPDCPO-POYBYMJQSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H](C)c1cn[nH]c1	613018192	347053779	/nfs/dbraw/zinc/05/37/79/347053779.db2.gz	JUPSNRSDIPDCPO-SVRRBLITSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H](C)c1cn[nH]c1	613018188	347053977	/nfs/dbraw/zinc/05/39/77/347053977.db2.gz	JUPSNRSDIPDCPO-HTRCEHHLSA-N	0	0	195.222	0.134	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H](C)c1cn[nH]c1	613018193	347054027	/nfs/dbraw/zinc/05/40/27/347054027.db2.gz	JUPSNRSDIPDCPO-XPUUQOCRSA-N	0	0	195.222	0.134	10	30		ACEERN
Cc1cnc(C(=O)NCC#N)c(O)c1	613082326	347054585	/nfs/dbraw/zinc/05/45/85/347054585.db2.gz	WJJPFHLHUBNJLU-UHFFFAOYSA-N	0	0	191.190	0.349	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC[C@@H](OC)C1	613120395	347054600	/nfs/dbraw/zinc/05/46/00/347054600.db2.gz	BFGOVRKQOMPVDJ-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
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CC#CCNC(=O)[C@@H]1CC[C@@H](OC)C1	613120389	347054678	/nfs/dbraw/zinc/05/46/78/347054678.db2.gz	BFGOVRKQOMPVDJ-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
CCC(=O)CNC(=O)[C@@H](C)CC#N	613132903	347055042	/nfs/dbraw/zinc/05/50/42/347055042.db2.gz	QKBIYGISIUANCE-ZETCQYMHSA-N	0	0	182.223	0.631	10	30		ACEERN
CC#CCNC(=O)[C@H](OC)C1CCC1	613120545	347055066	/nfs/dbraw/zinc/05/50/66/347055066.db2.gz	CZORXXBBAZPBEI-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
CC#CCNC(=O)[C@@H](OC)C1CCC1	613120542	347055164	/nfs/dbraw/zinc/05/51/64/347055164.db2.gz	CZORXXBBAZPBEI-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1C[C@@]12CCOC2	613130561	347055286	/nfs/dbraw/zinc/05/52/86/347055286.db2.gz	AKUBFGRPLKYRDB-PSASIEDQSA-N	0	0	194.234	0.395	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1C[C@]12CCOC2	613130566	347055292	/nfs/dbraw/zinc/05/52/92/347055292.db2.gz	AKUBFGRPLKYRDB-SCZZXKLOSA-N	0	0	194.234	0.395	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1C[C@]12CCOC2	613130568	347055333	/nfs/dbraw/zinc/05/53/33/347055333.db2.gz	AKUBFGRPLKYRDB-WPRPVWTQSA-N	0	0	194.234	0.395	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CC[C@H](OC)C1	613120396	347055341	/nfs/dbraw/zinc/05/53/41/347055341.db2.gz	BFGOVRKQOMPVDJ-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
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CCC(=O)CNC(=O)[C@H](C)CC#N	613132902	347055473	/nfs/dbraw/zinc/05/54/73/347055473.db2.gz	QKBIYGISIUANCE-SSDOTTSWSA-N	0	0	182.223	0.631	10	30		ACEERN
C[C@H](CC#N)C(=O)NCC(=O)C1CC1	613205957	347056360	/nfs/dbraw/zinc/05/63/60/347056360.db2.gz	GZDRDFHMJFFSTC-SSDOTTSWSA-N	0	0	194.234	0.631	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCC(=O)C1CC1	613205959	347056414	/nfs/dbraw/zinc/05/64/14/347056414.db2.gz	GZDRDFHMJFFSTC-ZETCQYMHSA-N	0	0	194.234	0.631	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCc1ccno1	613285728	347057696	/nfs/dbraw/zinc/05/76/96/347057696.db2.gz	XLKVHDYSGSAJPL-VIFPVBQESA-N	0	0	196.206	0.228	10	30		ACEERN
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C=C(C)C[C@@H](C)C(=O)NCC(=O)OC	613395446	347058812	/nfs/dbraw/zinc/05/88/12/347058812.db2.gz	KPWIRFDNUNRLJO-MRVPVSSYSA-N	0	0	199.250	0.878	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC(F)C1	613444879	347059095	/nfs/dbraw/zinc/05/90/95/347059095.db2.gz	CSNWELHSRORXAM-QMMMGPOBSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC(F)C1	613444878	347059264	/nfs/dbraw/zinc/05/92/64/347059264.db2.gz	CSNWELHSRORXAM-MRVPVSSYSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC[C@H]1CCOC1	613461019	347059858	/nfs/dbraw/zinc/05/98/58/347059858.db2.gz	AEUTWALIZWELSI-DTWKUNHWSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@H](O)C(=O)NCC[C@H]1CCOC1	613461020	347060117	/nfs/dbraw/zinc/06/01/17/347060117.db2.gz	AEUTWALIZWELSI-IUCAKERBSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC[C@@H]1CCOC1	613461021	347060124	/nfs/dbraw/zinc/06/01/24/347060124.db2.gz	AEUTWALIZWELSI-RKDXNWHRSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@H](O)C(=O)NCC[C@@H]1CCOC1	613461018	347060227	/nfs/dbraw/zinc/06/02/27/347060227.db2.gz	AEUTWALIZWELSI-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
CCOC(=O)CN(CC#N)C1CCC1	613492724	347060664	/nfs/dbraw/zinc/06/06/64/347060664.db2.gz	TXYUQKGYYRVUIB-UHFFFAOYSA-N	0	0	196.250	0.928	10	30		ACEERN
C=CC[C@H](CO)NC(=O)c1ncc[nH]1	613490489	347060711	/nfs/dbraw/zinc/06/07/11/347060711.db2.gz	YFSDUPYLVMDKCV-SSDOTTSWSA-N	0	0	195.222	0.077	10	30		ACEERN
C=CC[C@H](CO)NC(=O)CCCF	613486537	347060933	/nfs/dbraw/zinc/06/09/33/347060933.db2.gz	COZTVLOXKHJYFJ-MRVPVSSYSA-N	0	0	189.230	0.789	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)CCCF	613486542	347060992	/nfs/dbraw/zinc/06/09/92/347060992.db2.gz	COZTVLOXKHJYFJ-QMMMGPOBSA-N	0	0	189.230	0.789	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)c1ncc[nH]1	613490490	347061000	/nfs/dbraw/zinc/06/10/00/347061000.db2.gz	YFSDUPYLVMDKCV-ZETCQYMHSA-N	0	0	195.222	0.077	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)C[C@H]1CCCO1	613514857	347061535	/nfs/dbraw/zinc/06/15/35/347061535.db2.gz	JRKCNYSTYJUDLK-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
N#CCCN1CCO[C@@]2(CCOC2)C1	613584627	347061390	/nfs/dbraw/zinc/06/13/90/347061390.db2.gz	CPQSMSHHCFDVIF-JTQLQIEISA-N	0	0	196.250	0.391	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)C[C@H]1CCCO1	613514856	347061445	/nfs/dbraw/zinc/06/14/45/347061445.db2.gz	JRKCNYSTYJUDLK-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
N#CCCN1CCO[C@]2(CCOC2)C1	613584630	347061737	/nfs/dbraw/zinc/06/17/37/347061737.db2.gz	CPQSMSHHCFDVIF-SNVBAGLBSA-N	0	0	196.250	0.391	10	30		ACEERN
C[C@H]1C[C@@H]1C(=O)N1CCOC[C@@H]1C#N	613604190	347062283	/nfs/dbraw/zinc/06/22/83/347062283.db2.gz	ODKUBQWQVWGJDH-CIUDSAMLSA-N	0	0	194.234	0.393	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)C[C@@H]1CCCO1	613614188	347062144	/nfs/dbraw/zinc/06/21/44/347062144.db2.gz	JRKCNYSTYJUDLK-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
COC[C@@](C)(C#N)NC(=O)[C@H]1C[C@@H]1C	613602606	347062329	/nfs/dbraw/zinc/06/23/29/347062329.db2.gz	IGTIAHMGNLQVHF-OYNCUSHFSA-N	0	0	196.250	0.687	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)C[C@@H]1CCCO1	613614189	347062346	/nfs/dbraw/zinc/06/23/46/347062346.db2.gz	JRKCNYSTYJUDLK-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](COC)OC	613664184	347062913	/nfs/dbraw/zinc/06/29/13/347062913.db2.gz	GCFOGQAYKXADIU-MRVPVSSYSA-N	0	0	187.239	0.292	10	30		ACEERN
C=CCN(C)C(=O)Cc1cnnn1C	613666184	347063025	/nfs/dbraw/zinc/06/30/25/347063025.db2.gz	XYTASRYRTVWFLV-UHFFFAOYSA-N	0	0	194.238	0.002	10	30		ACEERN
C=C(C)CNC(=O)Cc1cnnn1C	613668688	347063046	/nfs/dbraw/zinc/06/30/46/347063046.db2.gz	ARKHBQYRYQZZBX-UHFFFAOYSA-N	0	0	194.238	0.050	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H](C)COCC	613682647	347063080	/nfs/dbraw/zinc/06/30/80/347063080.db2.gz	DHZILLBLAKOXKJ-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H](C)COCC	613682646	347063125	/nfs/dbraw/zinc/06/31/25/347063125.db2.gz	DHZILLBLAKOXKJ-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=CCN(C)C(=O)[C@H](COC)OC	613664187	347063130	/nfs/dbraw/zinc/06/31/30/347063130.db2.gz	GCFOGQAYKXADIU-QMMMGPOBSA-N	0	0	187.239	0.292	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC(=C)C	613663954	347063137	/nfs/dbraw/zinc/06/31/37/347063137.db2.gz	DYKDMMGWBHRQTO-SSDOTTSWSA-N	0	0	155.197	0.226	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)C=C	613663869	347063148	/nfs/dbraw/zinc/06/31/48/347063148.db2.gz	CTSLCMOZKLVJLT-ZETCQYMHSA-N	0	0	155.197	0.178	10	30		ACEERN
C=C[C@H](O)C(=O)NCC(=C)C	613663955	347063161	/nfs/dbraw/zinc/06/31/61/347063161.db2.gz	DYKDMMGWBHRQTO-ZETCQYMHSA-N	0	0	155.197	0.226	10	30		ACEERN
C=CCN(C)C(=O)[C@H](O)C=C	613663868	347063176	/nfs/dbraw/zinc/06/31/76/347063176.db2.gz	CTSLCMOZKLVJLT-SSDOTTSWSA-N	0	0	155.197	0.178	10	30		ACEERN
CN(CC#N)Cc1nc(N(C)C)no1	613786330	347063622	/nfs/dbraw/zinc/06/36/22/347063622.db2.gz	VQRMKRXLTXTITF-UHFFFAOYSA-N	0	0	195.226	0.091	10	30		ACEERN
C=CCCN(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	613842608	347064188	/nfs/dbraw/zinc/06/41/88/347064188.db2.gz	PVJLAWCESAUMFP-MYJAWHEDSA-N	0	0	195.262	0.913	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CCCCCO1	613881142	347064973	/nfs/dbraw/zinc/06/49/73/347064973.db2.gz	PEKGBVLKNQOZGM-SNVBAGLBSA-N	0	0	199.250	0.868	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCCCCO1	613881668	347065090	/nfs/dbraw/zinc/06/50/90/347065090.db2.gz	ZVLCSHUUXCAYDZ-MRVPVSSYSA-N	0	0	185.223	0.477	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCCCCO1	613881675	347065163	/nfs/dbraw/zinc/06/51/63/347065163.db2.gz	ZVLCSHUUXCAYDZ-QMMMGPOBSA-N	0	0	185.223	0.477	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CCCCCO1	613881133	347065230	/nfs/dbraw/zinc/06/52/30/347065230.db2.gz	PEKGBVLKNQOZGM-JTQLQIEISA-N	0	0	199.250	0.868	10	30		ACEERN
CCc1onc(C)c1C(=O)NCC#N	613919933	347065613	/nfs/dbraw/zinc/06/56/13/347065613.db2.gz	GGVNMPYJUVAHGU-UHFFFAOYSA-N	0	0	193.206	0.799	10	30		ACEERN
N#CCC(=O)N1CC(n2cccn2)C1	613929911	347065645	/nfs/dbraw/zinc/06/56/45/347065645.db2.gz	PLJALKIJLQRDCZ-UHFFFAOYSA-N	0	0	190.206	0.180	10	30		ACEERN
COc1ccc(NC(=O)CC#N)nc1	613976025	347066364	/nfs/dbraw/zinc/06/63/64/347066364.db2.gz	TXSJOAILQRDIQI-UHFFFAOYSA-N	0	0	191.190	0.942	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1CC12CCCC2	613996560	347066383	/nfs/dbraw/zinc/06/63/83/347066383.db2.gz	QBCGATVIUUMNML-BDAKNGLRSA-N	0	0	195.262	0.982	10	30		ACEERN
N#CCC(=O)NCC1(CCO)CCC1	613999835	347066473	/nfs/dbraw/zinc/06/64/73/347066473.db2.gz	NGYPIEBSDWZDLC-UHFFFAOYSA-N	0	0	196.250	0.569	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC12CCCC2	613996569	347066554	/nfs/dbraw/zinc/06/65/54/347066554.db2.gz	QBCGATVIUUMNML-DTWKUNHWSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CC12CCCC2	613996572	347066559	/nfs/dbraw/zinc/06/65/59/347066559.db2.gz	QBCGATVIUUMNML-IUCAKERBSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1CC12CCCC2	613996573	347066594	/nfs/dbraw/zinc/06/65/94/347066594.db2.gz	QBCGATVIUUMNML-RKDXNWHRSA-N	0	0	195.262	0.982	10	30		ACEERN
N#CCC(=O)NCCOCC1CCC1	614044040	347066925	/nfs/dbraw/zinc/06/69/25/347066925.db2.gz	VVIGYKRDVHKEHW-UHFFFAOYSA-N	0	0	196.250	0.833	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CCOC[C@@H]1C	614021645	347066970	/nfs/dbraw/zinc/06/69/70/347066970.db2.gz	WQQNWZUHMFFNDH-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC(C)C1	614026489	347066984	/nfs/dbraw/zinc/06/69/84/347066984.db2.gz	QVWYQFKQENOPRZ-VIFPVBQESA-N	0	0	169.224	0.402	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CCOC[C@@H]1C	614021636	347067034	/nfs/dbraw/zinc/06/70/34/347067034.db2.gz	WQQNWZUHMFFNDH-CIUDSAMLSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC(C)C1	614026485	347067076	/nfs/dbraw/zinc/06/70/76/347067076.db2.gz	QVWYQFKQENOPRZ-SECBINFHSA-N	0	0	169.224	0.402	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C)C1	614027074	347067306	/nfs/dbraw/zinc/06/73/06/347067306.db2.gz	WJENMILSVPEYHM-ZETCQYMHSA-N	0	0	155.197	0.012	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CCOC[C@H]1C	614021643	347067322	/nfs/dbraw/zinc/06/73/22/347067322.db2.gz	WQQNWZUHMFFNDH-VGMNWLOBSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CCOC[C@H]1C	614021642	347067357	/nfs/dbraw/zinc/06/73/57/347067357.db2.gz	WQQNWZUHMFFNDH-HLTSFMKQSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C)C1	614027066	347067391	/nfs/dbraw/zinc/06/73/91/347067391.db2.gz	WJENMILSVPEYHM-SSDOTTSWSA-N	0	0	155.197	0.012	10	30		ACEERN
CC(C)C[C@H](CO)N(C)C(=O)CC#N	614085839	347067610	/nfs/dbraw/zinc/06/76/10/347067610.db2.gz	PBNMPKSOZLUTNB-SECBINFHSA-N	0	0	198.266	0.765	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	614150500	347067746	/nfs/dbraw/zinc/06/77/46/347067746.db2.gz	NHXJVXOSDLXIKP-SJQPAMGKSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	614150501	347067753	/nfs/dbraw/zinc/06/77/53/347067753.db2.gz	NHXJVXOSDLXIKP-UYAYMFIHSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1[C@H]2CCC[C@H]21	614150498	347067773	/nfs/dbraw/zinc/06/77/73/347067773.db2.gz	NHXJVXOSDLXIKP-DKIAZLNASA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1[C@H]2CCC[C@H]21	614151652	347067940	/nfs/dbraw/zinc/06/79/40/347067940.db2.gz	OOYMBUPGPZFADT-KZVJFYERSA-N	0	0	181.235	0.448	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	614151654	347068082	/nfs/dbraw/zinc/06/80/82/347068082.db2.gz	OOYMBUPGPZFADT-XAVMHZPKSA-N	0	0	181.235	0.448	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1[C@H]2CCC[C@H]21	614151650	347068087	/nfs/dbraw/zinc/06/80/87/347068087.db2.gz	OOYMBUPGPZFADT-BZNPZCIMSA-N	0	0	181.235	0.448	10	30		ACEERN
CC(C)C[C@@H](CO)N(C)C(=O)CC#N	614085840	347068101	/nfs/dbraw/zinc/06/81/01/347068101.db2.gz	PBNMPKSOZLUTNB-VIFPVBQESA-N	0	0	198.266	0.765	10	30		ACEERN
C=C(C)CCN(CC#N)CC(=O)OC	614169728	347068108	/nfs/dbraw/zinc/06/81/08/347068108.db2.gz	NNIKOLLHZDPXOG-UHFFFAOYSA-N	0	0	196.250	0.951	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@H]1[C@H]2CCC[C@H]21	614150499	347068137	/nfs/dbraw/zinc/06/81/37/347068137.db2.gz	NHXJVXOSDLXIKP-PKIKSRDPSA-N	0	0	195.262	0.838	10	30		ACEERN
C=CCCCNC(=O)[C@@H]1[C@H]2COC[C@H]21	614210703	347068773	/nfs/dbraw/zinc/06/87/73/347068773.db2.gz	UUWLRHGFBMKRPJ-MYJAWHEDSA-N	0	0	195.262	0.961	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C)(F)C1	614237106	347069091	/nfs/dbraw/zinc/06/90/91/347069091.db2.gz	COYZBFKFBUCRCD-LURJTMIESA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1[C@@H](C)C[C@@H]1C	614242038	347069164	/nfs/dbraw/zinc/06/91/64/347069164.db2.gz	MELQLSXQCHOAAH-NRPADANISA-N	0	0	183.251	0.933	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1[C@H](C)C[C@H]1C	614242037	347069265	/nfs/dbraw/zinc/06/92/65/347069265.db2.gz	MELQLSXQCHOAAH-MRTMQBJTSA-N	0	0	183.251	0.933	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1[C@@H](C)C[C@H]1C	614242036	347069286	/nfs/dbraw/zinc/06/92/86/347069286.db2.gz	MELQLSXQCHOAAH-KHQFGBGNSA-N	0	0	183.251	0.933	10	30		ACEERN
C=C[C@H](O)C(=O)N1[C@@H](C)C[C@@H]1C	614242032	347069337	/nfs/dbraw/zinc/06/93/37/347069337.db2.gz	MEGUQVOYVOWSSC-FXQIFTODSA-N	0	0	169.224	0.543	10	30		ACEERN
C=C[C@H](O)C(=O)N1[C@@H](C)C[C@H]1C	614242035	347069361	/nfs/dbraw/zinc/06/93/61/347069361.db2.gz	MEGUQVOYVOWSSC-RNJXMRFFSA-N	0	0	169.224	0.543	10	30		ACEERN
C=C[C@@H](O)C(=O)N1[C@@H](C)C[C@H]1C	614242033	347069376	/nfs/dbraw/zinc/06/93/76/347069376.db2.gz	MEGUQVOYVOWSSC-GJMOJQLCSA-N	0	0	169.224	0.543	10	30		ACEERN
C=C[C@H](O)C(=O)N1[C@H](C)C[C@H]1C	614242034	347069411	/nfs/dbraw/zinc/06/94/11/347069411.db2.gz	MEGUQVOYVOWSSC-PRJMDXOYSA-N	0	0	169.224	0.543	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C)(F)C1	614237123	347069427	/nfs/dbraw/zinc/06/94/27/347069427.db2.gz	COYZBFKFBUCRCD-ZCFIWIBFSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC(C)(F)C1	614237304	347069436	/nfs/dbraw/zinc/06/94/36/347069436.db2.gz	FSXGFZAQJFYVPO-VIFPVBQESA-N	0	0	187.214	0.494	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC(C)(F)C1	614237303	347069450	/nfs/dbraw/zinc/06/94/50/347069450.db2.gz	FSXGFZAQJFYVPO-SECBINFHSA-N	0	0	187.214	0.494	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1[C@@H](C)C[C@H]1C	614242039	347069454	/nfs/dbraw/zinc/06/94/54/347069454.db2.gz	MELQLSXQCHOAAH-XKSSXDPKSA-N	0	0	183.251	0.933	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1C[C@H]1C1CC1	614356335	347069797	/nfs/dbraw/zinc/06/97/97/347069797.db2.gz	VNWHCUZSVHTSSU-IQJOONFLSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1C[C@H]1C1CC1	614356336	347069853	/nfs/dbraw/zinc/06/98/53/347069853.db2.gz	VNWHCUZSVHTSSU-NGZCFLSTSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@@H](O)C(=O)NC(C)(C)C(F)F	614254804	347069890	/nfs/dbraw/zinc/06/98/90/347069890.db2.gz	WWWVECBNPILUMK-RXMQYKEDSA-N	0	0	193.193	0.693	10	30		ACEERN
C=C[C@H](O)C(=O)NC(C)(C)C(F)F	614254805	347070143	/nfs/dbraw/zinc/07/01/43/347070143.db2.gz	WWWVECBNPILUMK-YFKPBYRVSA-N	0	0	193.193	0.693	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C)=C[C@@H](C)C1	614362483	347070453	/nfs/dbraw/zinc/07/04/53/347070453.db2.gz	SDMPZNORAXOFBY-SCZZXKLOSA-N	0	0	195.262	0.958	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C)=C[C@H](C)C1	614362484	347070590	/nfs/dbraw/zinc/07/05/90/347070590.db2.gz	SDMPZNORAXOFBY-WCBMZHEXSA-N	0	0	195.262	0.958	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C)=C[C@@H](C)C1	614362472	347070574	/nfs/dbraw/zinc/07/05/74/347070574.db2.gz	SDMPZNORAXOFBY-PSASIEDQSA-N	0	0	195.262	0.958	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1C1CC1	614358008	347070628	/nfs/dbraw/zinc/07/06/28/347070628.db2.gz	DWXYNJFAGYLTSR-YIZRAAEISA-N	0	0	181.235	0.448	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C)=C[C@H](C)C1	614362485	347070658	/nfs/dbraw/zinc/07/06/58/347070658.db2.gz	SDMPZNORAXOFBY-WPRPVWTQSA-N	0	0	195.262	0.958	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1C1CC1	614358007	347070869	/nfs/dbraw/zinc/07/08/69/347070869.db2.gz	DWXYNJFAGYLTSR-DJLDLDEBSA-N	0	0	181.235	0.448	10	30		ACEERN
C[C@@H](CO)COc1cnc(C#N)nc1	614471030	347071922	/nfs/dbraw/zinc/07/19/22/347071922.db2.gz	TYUWCUGWIGOZCA-ZETCQYMHSA-N	0	0	193.206	0.355	10	30		ACEERN
C[C@H](CO)COc1cnc(C#N)nc1	614471029	347071993	/nfs/dbraw/zinc/07/19/93/347071993.db2.gz	TYUWCUGWIGOZCA-SSDOTTSWSA-N	0	0	193.206	0.355	10	30		ACEERN
COC(=O)[C@]1(C)CCCN1CCC#N	614591110	347072239	/nfs/dbraw/zinc/07/22/39/347072239.db2.gz	ADPUWYZFCCWQJP-JTQLQIEISA-N	0	0	196.250	0.928	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H]1C	614603069	347072323	/nfs/dbraw/zinc/07/23/23/347072323.db2.gz	MXQUAMBSCWACMS-QYNIQEEDSA-N	0	0	155.197	0.058	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1C[C@H]1C	614603034	347072327	/nfs/dbraw/zinc/07/23/27/347072327.db2.gz	MGCCWZYUIISDBH-BHNWBGBOSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1C[C@H]1C	614603067	347072388	/nfs/dbraw/zinc/07/23/88/347072388.db2.gz	MXQUAMBSCWACMS-FSDSQADBSA-N	0	0	155.197	0.058	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1C[C@H]1C	614603035	347072564	/nfs/dbraw/zinc/07/25/64/347072564.db2.gz	MGCCWZYUIISDBH-ZXFLCMHBSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)[C@H]1C[C@@H](OC)C1	614694029	347073083	/nfs/dbraw/zinc/07/30/83/347073083.db2.gz	BKHJSAXQHQSKFC-YIZRAAEISA-N	0	0	199.250	0.169	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)[C@H]1C[C@@H](OC)C1	614694028	347073410	/nfs/dbraw/zinc/07/34/10/347073410.db2.gz	BKHJSAXQHQSKFC-HRDYMLBCSA-N	0	0	199.250	0.169	10	30		ACEERN
COC(=O)CCCCC(=O)NCC#N	614714815	347073820	/nfs/dbraw/zinc/07/38/20/347073820.db2.gz	OVCSPIAUJCVIHZ-UHFFFAOYSA-N	0	0	198.222	0.360	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CC[C@@H]1C	614797211	347074401	/nfs/dbraw/zinc/07/44/01/347074401.db2.gz	LXWCBCJHTRRPLK-FXQIFTODSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1CC[C@H]1C	614797461	347074443	/nfs/dbraw/zinc/07/44/43/347074443.db2.gz	MLSMRNDCXWSHGD-WEDXCCLWSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC[C@@H]1C	614797213	347074564	/nfs/dbraw/zinc/07/45/64/347074564.db2.gz	LXWCBCJHTRRPLK-RNJXMRFFSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC[C@H]1C	614797212	347074567	/nfs/dbraw/zinc/07/45/67/347074567.db2.gz	LXWCBCJHTRRPLK-PRJMDXOYSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1CC[C@@H]1C	614797460	347074668	/nfs/dbraw/zinc/07/46/68/347074668.db2.gz	MLSMRNDCXWSHGD-NRPADANISA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CC[C@H]1C	614797210	347074718	/nfs/dbraw/zinc/07/47/18/347074718.db2.gz	LXWCBCJHTRRPLK-CSMHCCOUSA-N	0	0	169.224	0.448	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1CC[C@H]1C	614797458	347074733	/nfs/dbraw/zinc/07/47/33/347074733.db2.gz	MLSMRNDCXWSHGD-MRTMQBJTSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1CC[C@@H]1C	614797463	347075018	/nfs/dbraw/zinc/07/50/18/347075018.db2.gz	MLSMRNDCXWSHGD-XKSSXDPKSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCCCCF	615102534	347075695	/nfs/dbraw/zinc/07/56/95/347075695.db2.gz	UWOPARWDLZSFCC-VIFPVBQESA-N	0	0	189.230	0.789	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1CCCOC1	614902109	347075728	/nfs/dbraw/zinc/07/57/28/347075728.db2.gz	VGZXYYOQDHMCMZ-WPRPVWTQSA-N	0	0	199.250	0.219	10	30		ACEERN
CN(CC1(C#N)CC1)CC1(CO)CC1	614997675	347075921	/nfs/dbraw/zinc/07/59/21/347075921.db2.gz	FYPZAPIMUSBFNP-UHFFFAOYSA-N	0	0	194.278	0.994	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NCCCCF	615102510	347076037	/nfs/dbraw/zinc/07/60/37/347076037.db2.gz	UWOPARWDLZSFCC-SECBINFHSA-N	0	0	189.230	0.789	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@H]1CCCOC1	614902104	347076057	/nfs/dbraw/zinc/07/60/57/347076057.db2.gz	VGZXYYOQDHMCMZ-WCBMZHEXSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1CCCOC1	614935995	347076094	/nfs/dbraw/zinc/07/60/94/347076094.db2.gz	VGZXYYOQDHMCMZ-PSASIEDQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C2CC2)C1	615102741	347076128	/nfs/dbraw/zinc/07/61/28/347076128.db2.gz	BTPFUYLINSWOCC-SECBINFHSA-N	0	0	181.235	0.402	10	30		ACEERN
C=C[C@@H](O)C(=O)NCCCCF	615102837	347076133	/nfs/dbraw/zinc/07/61/33/347076133.db2.gz	MJPMSTGAZLPPMW-SSDOTTSWSA-N	0	0	175.203	0.399	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C2CC2)C1	615102746	347076157	/nfs/dbraw/zinc/07/61/57/347076157.db2.gz	BTPFUYLINSWOCC-VIFPVBQESA-N	0	0	181.235	0.402	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1CCCOC1	614935998	347076180	/nfs/dbraw/zinc/07/61/80/347076180.db2.gz	VGZXYYOQDHMCMZ-SCZZXKLOSA-N	0	0	199.250	0.219	10	30		ACEERN
COC[C@H](C)CN1CCO[C@H](C#N)C1	615114937	347076526	/nfs/dbraw/zinc/07/65/26/347076526.db2.gz	DDOIWPLBHLTKCG-NXEZZACHSA-N	0	0	198.266	0.493	10	30		ACEERN
C=C[C@@H](O)C(=O)N(CC)[C@H]1CCOC1	615113828	347076564	/nfs/dbraw/zinc/07/65/64/347076564.db2.gz	UWSOPFPARVKIPX-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
COC[C@@H](C)CN1CCO[C@H](C#N)C1	615114939	347076600	/nfs/dbraw/zinc/07/66/00/347076600.db2.gz	DDOIWPLBHLTKCG-VHSXEESVSA-N	0	0	198.266	0.493	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC(C2CC2)C1	615105544	347076628	/nfs/dbraw/zinc/07/66/28/347076628.db2.gz	DXXLCDHWUYBSQB-LLVKDONJSA-N	0	0	195.262	0.792	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC(C2CC2)C1	615105545	347076644	/nfs/dbraw/zinc/07/66/44/347076644.db2.gz	DXXLCDHWUYBSQB-NSHDSACASA-N	0	0	195.262	0.792	10	30		ACEERN
C=C[C@@H](O)C(=O)N(CC)[C@@H]1CCOC1	615113830	347076661	/nfs/dbraw/zinc/07/66/61/347076661.db2.gz	UWSOPFPARVKIPX-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@H](O)C(=O)N(CC)[C@H]1CCOC1	615113829	347076671	/nfs/dbraw/zinc/07/66/71/347076671.db2.gz	UWSOPFPARVKIPX-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
COC[C@H](C)CN1CCO[C@@H](C#N)C1	615114940	347076714	/nfs/dbraw/zinc/07/67/14/347076714.db2.gz	DDOIWPLBHLTKCG-ZJUUUORDSA-N	0	0	198.266	0.493	10	30		ACEERN
COC[C@@H](C)CN1CCO[C@@H](C#N)C1	615114938	347076757	/nfs/dbraw/zinc/07/67/57/347076757.db2.gz	DDOIWPLBHLTKCG-UWVGGRQHSA-N	0	0	198.266	0.493	10	30		ACEERN
C=C[C@H](O)C(=O)NCCCCF	615102841	347076768	/nfs/dbraw/zinc/07/67/68/347076768.db2.gz	MJPMSTGAZLPPMW-ZETCQYMHSA-N	0	0	175.203	0.399	10	30		ACEERN
C=C[C@H](O)C(=O)N(CC)[C@@H]1CCOC1	615113827	347076897	/nfs/dbraw/zinc/07/68/97/347076897.db2.gz	UWSOPFPARVKIPX-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
C[C@@H]1CN(C(=O)CC#N)[C@H](C)[C@@H](C)O1	615143884	347077305	/nfs/dbraw/zinc/07/73/05/347077305.db2.gz	OQNBHSAXLXQZIW-IWSPIJDZSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@H]1[C@@H](C)O[C@H](C)CN1C(=O)CC#N	615143883	347077350	/nfs/dbraw/zinc/07/73/50/347077350.db2.gz	OQNBHSAXLXQZIW-HRDYMLBCSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H]1O[C@H](C)CN(C(=O)CC#N)[C@@H]1C	615143882	347077380	/nfs/dbraw/zinc/07/73/80/347077380.db2.gz	OQNBHSAXLXQZIW-HLTSFMKQSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H]1O[C@H](C)CN(C(=O)CC#N)[C@H]1C	615143885	347077411	/nfs/dbraw/zinc/07/74/11/347077411.db2.gz	OQNBHSAXLXQZIW-VGMNWLOBSA-N	0	0	196.250	0.924	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)CC1(CO)CC1	615143842	347077474	/nfs/dbraw/zinc/07/74/74/347077474.db2.gz	DLKHGRLGNMURBA-QMMMGPOBSA-N	0	0	196.250	0.377	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NCC[C@H](C)F	615355713	347078492	/nfs/dbraw/zinc/07/84/92/347078492.db2.gz	YZVJJUVTYGLPBI-IONNQARKSA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@H]1CC	615212846	347077816	/nfs/dbraw/zinc/07/78/16/347077816.db2.gz	VGFJSEAIUWLEGT-HTQZYQBOSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@H]1CC	615212416	347077830	/nfs/dbraw/zinc/07/78/30/347077830.db2.gz	IPWGIEYVECKOAY-PSASIEDQSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@@H]1COC	615294779	347077868	/nfs/dbraw/zinc/07/78/68/347077868.db2.gz	QHOAQYFOFJJOHH-PSASIEDQSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@@H]1CC	615212419	347077965	/nfs/dbraw/zinc/07/79/65/347077965.db2.gz	IPWGIEYVECKOAY-WPRPVWTQSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@H]1CC	615212417	347077902	/nfs/dbraw/zinc/07/79/02/347077902.db2.gz	IPWGIEYVECKOAY-SCZZXKLOSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@@H]1COC	615294781	347077938	/nfs/dbraw/zinc/07/79/38/347077938.db2.gz	QHOAQYFOFJJOHH-SCZZXKLOSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@H]1CC	615212849	347078018	/nfs/dbraw/zinc/07/80/18/347078018.db2.gz	VGFJSEAIUWLEGT-YUMQZZPRSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@H]1COC	615294782	347078031	/nfs/dbraw/zinc/07/80/31/347078031.db2.gz	QHOAQYFOFJJOHH-WCBMZHEXSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@H]1CC	615212848	347078073	/nfs/dbraw/zinc/07/80/73/347078073.db2.gz	VGFJSEAIUWLEGT-SFYZADRCSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H]1CC	615212847	347078097	/nfs/dbraw/zinc/07/80/97/347078097.db2.gz	VGFJSEAIUWLEGT-JGVFFNPUSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@H]1COC	615294783	347078107	/nfs/dbraw/zinc/07/81/07/347078107.db2.gz	QHOAQYFOFJJOHH-WPRPVWTQSA-N	0	0	199.250	0.171	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@@H]1CC	615212418	347078111	/nfs/dbraw/zinc/07/81/11/347078111.db2.gz	IPWGIEYVECKOAY-WCBMZHEXSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC[C@@H](C)F	615353744	347078615	/nfs/dbraw/zinc/07/86/15/347078615.db2.gz	KMROSXHUULWESJ-RNFRBKRXSA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NCC[C@@H](C)F	615355714	347078690	/nfs/dbraw/zinc/07/86/90/347078690.db2.gz	YZVJJUVTYGLPBI-VXNVDRBHSA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC[C@H](C)F	615353743	347078698	/nfs/dbraw/zinc/07/86/98/347078698.db2.gz	KMROSXHUULWESJ-NKWVEPMBSA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCC[C@H](C)F	615355711	347078759	/nfs/dbraw/zinc/07/87/59/347078759.db2.gz	YZVJJUVTYGLPBI-CBAPKCEASA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCC[C@@H](C)F	615355710	347078842	/nfs/dbraw/zinc/07/88/42/347078842.db2.gz	YZVJJUVTYGLPBI-APPZFPTMSA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@H](O)C(=O)NCC[C@@H](C)F	615353745	347078849	/nfs/dbraw/zinc/07/88/49/347078849.db2.gz	KMROSXHUULWESJ-RQJHMYQMSA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@H](O)C(=O)NCC[C@H](C)F	615353742	347078851	/nfs/dbraw/zinc/07/88/51/347078851.db2.gz	KMROSXHUULWESJ-BQBZGAKWSA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1C[C@H](C)[C@@H]1C	615364838	347079094	/nfs/dbraw/zinc/07/90/94/347079094.db2.gz	NZCGYLUCUWIMFV-NRPADANISA-N	0	0	183.251	0.790	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1C[C@@H](C)[C@@H]1C	615364842	347079197	/nfs/dbraw/zinc/07/91/97/347079197.db2.gz	NZCGYLUCUWIMFV-WEDXCCLWSA-N	0	0	183.251	0.790	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1[C@H]2COC[C@H]21	615406058	347079202	/nfs/dbraw/zinc/07/92/02/347079202.db2.gz	COXBWLQYSMDKEG-MYJAWHEDSA-N	0	0	193.246	0.361	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1C[C@@H](C)[C@H]1C	615364836	347079248	/nfs/dbraw/zinc/07/92/48/347079248.db2.gz	NZCGYLUCUWIMFV-MRTMQBJTSA-N	0	0	183.251	0.790	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@H](C)[C@H]1C	615364748	347079263	/nfs/dbraw/zinc/07/92/63/347079263.db2.gz	NHEKCEUNRNEROW-RNJXMRFFSA-N	0	0	169.224	0.400	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@@H](C)[C@H]1C	615364742	347079351	/nfs/dbraw/zinc/07/93/51/347079351.db2.gz	NHEKCEUNRNEROW-PRJMDXOYSA-N	0	0	169.224	0.400	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1C[C@H](C)[C@H]1C	615364850	347079381	/nfs/dbraw/zinc/07/93/81/347079381.db2.gz	NZCGYLUCUWIMFV-XKSSXDPKSA-N	0	0	183.251	0.790	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@H](C)[C@@H]1C	615364741	347079394	/nfs/dbraw/zinc/07/93/94/347079394.db2.gz	NHEKCEUNRNEROW-FXQIFTODSA-N	0	0	169.224	0.400	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@@H](C)[C@@H]1C	615364738	347079464	/nfs/dbraw/zinc/07/94/64/347079464.db2.gz	NHEKCEUNRNEROW-CSMHCCOUSA-N	0	0	169.224	0.400	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(C)(OCC)C1	615471385	347080490	/nfs/dbraw/zinc/08/04/90/347080490.db2.gz	XCXJTDYUIFVNFM-MRVPVSSYSA-N	0	0	199.250	0.171	10	30		ACEERN
N#Cc1cnc(N2CCCCO2)cn1	615499082	347080657	/nfs/dbraw/zinc/08/06/57/347080657.db2.gz	ZKMXLQPFANRZRJ-UHFFFAOYSA-N	0	0	190.206	0.880	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(C)(OCC)C1	615471386	347080778	/nfs/dbraw/zinc/08/07/78/347080778.db2.gz	XCXJTDYUIFVNFM-QMMMGPOBSA-N	0	0	199.250	0.171	10	30		ACEERN
N#C[C@]1(F)CCN(c2cccnn2)C1	615530993	347081154	/nfs/dbraw/zinc/08/11/54/347081154.db2.gz	MGNJAITXKBYLGS-SECBINFHSA-N	0	0	192.197	0.919	10	30		ACEERN
N#C[C@@]1(F)CCN(c2cccnn2)C1	615530994	347081168	/nfs/dbraw/zinc/08/11/68/347081168.db2.gz	MGNJAITXKBYLGS-VIFPVBQESA-N	0	0	192.197	0.919	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@H]1C1CC1	615684526	347082213	/nfs/dbraw/zinc/08/22/13/347082213.db2.gz	IVFBKKGNUJCQLW-DTWKUNHWSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@@H]1C1CC1	615684502	347082221	/nfs/dbraw/zinc/08/22/21/347082221.db2.gz	CWACXPQEUSCELB-KOLCDFICSA-N	0	0	195.262	0.934	10	30		ACEERN
Cc1ccc(N(C)CCO)nc1C#N	615691066	347082266	/nfs/dbraw/zinc/08/22/66/347082266.db2.gz	CXFHSWVMFISQRS-UHFFFAOYSA-N	0	0	191.234	0.690	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@H]1C1CC1	615684501	347082348	/nfs/dbraw/zinc/08/23/48/347082348.db2.gz	CWACXPQEUSCELB-GXSJLCMTSA-N	0	0	195.262	0.934	10	30		ACEERN
COC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@H]1C	615656257	347082361	/nfs/dbraw/zinc/08/23/61/347082361.db2.gz	IGTIAHMGNLQVHF-NQMVMOMDSA-N	0	0	196.250	0.687	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1CCOC1(C)C	615676609	347082390	/nfs/dbraw/zinc/08/23/90/347082390.db2.gz	QUYOHDVDSQDHJG-SFYZADRCSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@H]1C1CC1	615684527	347082443	/nfs/dbraw/zinc/08/24/43/347082443.db2.gz	IVFBKKGNUJCQLW-IUCAKERBSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@H]1C1CC1	615684525	347082471	/nfs/dbraw/zinc/08/24/71/347082471.db2.gz	IVFBKKGNUJCQLW-BDAKNGLRSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@@H]1C1CC1	615684503	347082474	/nfs/dbraw/zinc/08/24/74/347082474.db2.gz	CWACXPQEUSCELB-MWLCHTKSSA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CCOC1(C)C	615676738	347082582	/nfs/dbraw/zinc/08/25/82/347082582.db2.gz	QUYOHDVDSQDHJG-YUMQZZPRSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H]1C1CC1	615684528	347082587	/nfs/dbraw/zinc/08/25/87/347082587.db2.gz	IVFBKKGNUJCQLW-RKDXNWHRSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@H]1C1CC1	615684716	347082652	/nfs/dbraw/zinc/08/26/52/347082652.db2.gz	CWACXPQEUSCELB-ONGXEEELSA-N	0	0	195.262	0.934	10	30		ACEERN
Cc1cc(C(=O)N[C@@H](C)C#N)cnn1	615732968	347083077	/nfs/dbraw/zinc/08/30/77/347083077.db2.gz	KOIXVYTXHKXTBA-ZETCQYMHSA-N	0	0	190.206	0.427	10	30		ACEERN
Cc1ccc(N2CC(O)C2)nc1C#N	615698555	347083089	/nfs/dbraw/zinc/08/30/89/347083089.db2.gz	UIEWCYLPJJPWNP-UHFFFAOYSA-N	0	0	189.218	0.443	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@H](F)C1	615746669	347083563	/nfs/dbraw/zinc/08/35/63/347083563.db2.gz	BZRPROIKPMQCBF-RQJHMYQMSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@H](F)C1	615746666	347083738	/nfs/dbraw/zinc/08/37/38/347083738.db2.gz	BZRPROIKPMQCBF-BQBZGAKWSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H](F)C1	615746668	347083853	/nfs/dbraw/zinc/08/38/53/347083853.db2.gz	BZRPROIKPMQCBF-RNFRBKRXSA-N	0	0	173.187	0.104	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@H](F)C1	615746667	347083877	/nfs/dbraw/zinc/08/38/77/347083877.db2.gz	BZRPROIKPMQCBF-NKWVEPMBSA-N	0	0	173.187	0.104	10	30		ACEERN
C=CCCOCC(=O)N1CCOC1	615758391	347084355	/nfs/dbraw/zinc/08/43/55/347084355.db2.gz	DGSXILZCPPDAKS-UHFFFAOYSA-N	0	0	185.223	0.395	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@H]2[C@@H]1C(N)=O	615807094	347087727	/nfs/dbraw/zinc/08/77/27/347087727.db2.gz	CDRKIOAJBRNWMA-DJLDLDEBSA-N	0	0	193.250	0.096	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@@H]2[C@@H]1C(N)=O	615807095	347087794	/nfs/dbraw/zinc/08/77/94/347087794.db2.gz	CDRKIOAJBRNWMA-XHNCKOQMSA-N	0	0	193.250	0.096	10	30		ACEERN
CCOC(=O)[C@@H](C)N(CC#N)C1CC1	615822869	347087818	/nfs/dbraw/zinc/08/78/18/347087818.db2.gz	FFVYLINSVBBAQH-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@H]2[C@H]1C(N)=O	615807096	347087880	/nfs/dbraw/zinc/08/78/80/347087880.db2.gz	CDRKIOAJBRNWMA-YIZRAAEISA-N	0	0	193.250	0.096	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N1CCOC1	615766638	347087924	/nfs/dbraw/zinc/08/79/24/347087924.db2.gz	XFCQGWQBZRCPKB-VIFPVBQESA-N	0	0	185.223	0.130	10	30		ACEERN
N#CCN1C[C@@H]2CCC[C@@H]2[C@H]1C(N)=O	615807093	347087960	/nfs/dbraw/zinc/08/79/60/347087960.db2.gz	CDRKIOAJBRNWMA-CIUDSAMLSA-N	0	0	193.250	0.096	10	30		ACEERN
C=C(C)CCNC(=O)[C@@H]1[C@H]2COC[C@H]21	615827370	347087972	/nfs/dbraw/zinc/08/79/72/347087972.db2.gz	QVTDZYQQPOENJG-MYJAWHEDSA-N	0	0	195.262	0.961	10	30		ACEERN
CCOC(=O)[C@H](C)N(CC#N)C1CC1	615822870	347088051	/nfs/dbraw/zinc/08/80/51/347088051.db2.gz	FFVYLINSVBBAQH-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N1CCOC1	615766635	347088062	/nfs/dbraw/zinc/08/80/62/347088062.db2.gz	XFCQGWQBZRCPKB-SECBINFHSA-N	0	0	185.223	0.130	10	30		ACEERN
C=CCCC(=O)N1CCC12COC2	615926896	347089030	/nfs/dbraw/zinc/08/90/30/347089030.db2.gz	FEITUSHNVFRKRN-UHFFFAOYSA-N	0	0	181.235	0.954	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1COCC1(C)C	615984449	347089328	/nfs/dbraw/zinc/08/93/28/347089328.db2.gz	KUXQQLCTGKPVOD-HTQZYQBOSA-N	0	0	199.250	0.075	10	30		ACEERN
C=CCOCC(=O)N1CCC12COC2	615927179	347089369	/nfs/dbraw/zinc/08/93/69/347089369.db2.gz	KEWNMOXEBUTIQA-UHFFFAOYSA-N	0	0	197.234	0.190	10	30		ACEERN
CCn1cc(CCN(C)CC#N)cn1	616015868	347090042	/nfs/dbraw/zinc/09/00/42/347090042.db2.gz	BMTBHFJGNJDKLP-UHFFFAOYSA-N	0	0	192.266	0.901	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1(C2(C)CC2)CC1	616001527	347090046	/nfs/dbraw/zinc/09/00/46/347090046.db2.gz	RVYREUNABDZXOZ-MRVPVSSYSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)NC1(C2(C)CC2)CC1	616001528	347090050	/nfs/dbraw/zinc/09/00/50/347090050.db2.gz	RVYREUNABDZXOZ-QMMMGPOBSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1COCC1(C)C	615984451	347090129	/nfs/dbraw/zinc/09/01/29/347090129.db2.gz	KUXQQLCTGKPVOD-SFYZADRCSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1COCC1(C)C	615984452	347090282	/nfs/dbraw/zinc/09/02/82/347090282.db2.gz	KUXQQLCTGKPVOD-YUMQZZPRSA-N	0	0	199.250	0.075	10	30		ACEERN
CCn1nccc1CCN(C)CC#N	616015884	347090291	/nfs/dbraw/zinc/09/02/91/347090291.db2.gz	RBBNVTYIYVHMIX-UHFFFAOYSA-N	0	0	192.266	0.901	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1COCC1(C)C	615984450	347090418	/nfs/dbraw/zinc/09/04/18/347090418.db2.gz	KUXQQLCTGKPVOD-JGVFFNPUSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@H](O)C(=O)NCC1CSC1	616050432	347090751	/nfs/dbraw/zinc/09/07/51/347090751.db2.gz	WREJTFGBBWIBQS-ZETCQYMHSA-N	0	0	187.264	0.013	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC1CSC1	616050431	347091082	/nfs/dbraw/zinc/09/10/82/347091082.db2.gz	WREJTFGBBWIBQS-SSDOTTSWSA-N	0	0	187.264	0.013	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(CC)C1	616192337	347092056	/nfs/dbraw/zinc/09/20/56/347092056.db2.gz	HDVRSVPKCJRLDK-QMMMGPOBSA-N	0	0	169.224	0.402	10	30		ACEERN
COCC(=O)Nc1cc(C#N)ccn1	616175363	347092096	/nfs/dbraw/zinc/09/20/96/347092096.db2.gz	VJZVWJLITDPCQS-UHFFFAOYSA-N	0	0	191.190	0.538	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(CC)C1	616192336	347092183	/nfs/dbraw/zinc/09/21/83/347092183.db2.gz	HDVRSVPKCJRLDK-MRVPVSSYSA-N	0	0	169.224	0.402	10	30		ACEERN
O=CCn1ccc2occc2c1=O	616219279	347092527	/nfs/dbraw/zinc/09/25/27/347092527.db2.gz	ONQRCPDFAXJZGW-UHFFFAOYSA-N	0	0	177.159	0.793	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1nccn1CC	616313518	347092795	/nfs/dbraw/zinc/09/27/95/347092795.db2.gz	XRVZQUFFMVDZMI-SSDOTTSWSA-N	0	0	195.222	0.388	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1nccn1C	616291711	347092936	/nfs/dbraw/zinc/09/29/36/347092936.db2.gz	FLZQTZDGNDCZIR-VIFPVBQESA-N	0	0	195.222	0.296	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1nccn1CC	616313519	347093148	/nfs/dbraw/zinc/09/31/48/347093148.db2.gz	XRVZQUFFMVDZMI-ZETCQYMHSA-N	0	0	195.222	0.388	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1nccn1C	616291710	347093317	/nfs/dbraw/zinc/09/33/17/347093317.db2.gz	FLZQTZDGNDCZIR-SECBINFHSA-N	0	0	195.222	0.296	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1CC12CC2	616412854	347093755	/nfs/dbraw/zinc/09/37/55/347093755.db2.gz	IVWYWNXNIZGWGT-RNFRBKRXSA-N	0	0	167.208	0.202	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	616428474	347093646	/nfs/dbraw/zinc/09/36/46/347093646.db2.gz	KDSVQNUSGMKOLI-DKIAZLNASA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	616428689	347093707	/nfs/dbraw/zinc/09/37/07/347093707.db2.gz	OSNRZARTXKNGOT-BZNPZCIMSA-N	0	0	181.235	0.448	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC12CC2	616412853	347093726	/nfs/dbraw/zinc/09/37/26/347093726.db2.gz	IVWYWNXNIZGWGT-NKWVEPMBSA-N	0	0	167.208	0.202	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@H]1CC12CC2	616412984	347093737	/nfs/dbraw/zinc/09/37/37/347093737.db2.gz	NAYFWMOBPKMDDM-IONNQARKSA-N	0	0	181.235	0.592	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	616428690	347093743	/nfs/dbraw/zinc/09/37/43/347093743.db2.gz	OSNRZARTXKNGOT-KZVJFYERSA-N	0	0	181.235	0.448	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@@H]1CC12CC2	616412982	347093748	/nfs/dbraw/zinc/09/37/48/347093748.db2.gz	NAYFWMOBPKMDDM-APPZFPTMSA-N	0	0	181.235	0.592	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	616428476	347093788	/nfs/dbraw/zinc/09/37/88/347093788.db2.gz	KDSVQNUSGMKOLI-PKIKSRDPSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1CC12CC2	616412985	347093928	/nfs/dbraw/zinc/09/39/28/347093928.db2.gz	NAYFWMOBPKMDDM-VXNVDRBHSA-N	0	0	181.235	0.592	10	30		ACEERN
C=C[C@](C)(O)C(=O)N[C@H]1CC12CC2	616412983	347093961	/nfs/dbraw/zinc/09/39/61/347093961.db2.gz	NAYFWMOBPKMDDM-CBAPKCEASA-N	0	0	181.235	0.592	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CC12CC2	616412851	347094028	/nfs/dbraw/zinc/09/40/28/347094028.db2.gz	IVWYWNXNIZGWGT-BQBZGAKWSA-N	0	0	167.208	0.202	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1CC12CC2	616412855	347094048	/nfs/dbraw/zinc/09/40/48/347094048.db2.gz	IVWYWNXNIZGWGT-RQJHMYQMSA-N	0	0	167.208	0.202	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1	616503194	347094446	/nfs/dbraw/zinc/09/44/46/347094446.db2.gz	MLVZDLJLXIRKDE-QEYWKRMJSA-N	0	0	195.262	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1	616503193	347094554	/nfs/dbraw/zinc/09/45/54/347094554.db2.gz	MLVZDLJLXIRKDE-KYXWUPHJSA-N	0	0	195.262	0.838	10	30		ACEERN
C=CC[C@H]([NH3+])c1ocnc1C(=O)[O-]	616568229	347095553	/nfs/dbraw/zinc/09/55/53/347095553.db2.gz	GXLPZNCASRAZML-YFKPBYRVSA-N	0	0	182.179	0.949	10	30		ACEERN
C=CC[C@@H]([NH3+])c1ocnc1C(=O)[O-]	616568227	347095637	/nfs/dbraw/zinc/09/56/37/347095637.db2.gz	GXLPZNCASRAZML-RXMQYKEDSA-N	0	0	182.179	0.949	10	30		ACEERN
C=C(C)COC(C)=O	616568223	347095714	/nfs/dbraw/zinc/09/57/14/347095714.db2.gz	NAZYZMCMDIPONQ-UHFFFAOYSA-N	0	0	113.136	0.940	10	30		ACEERN
C=CC[NH2+]Cc1ocnc1C(=O)[O-]	616569496	347097345	/nfs/dbraw/zinc/09/73/45/347097345.db2.gz	VAIBPNVQJTVHDI-UHFFFAOYSA-N	0	0	182.179	0.648	10	30		ACEERN
C#CC[C@@H]([NH3+])c1ocnc1C(=O)[O-]	616569818	347098029	/nfs/dbraw/zinc/09/80/29/347098029.db2.gz	YCGZQMDYNRZLJB-RXMQYKEDSA-N	0	0	180.163	0.396	10	30		ACEERN
C#CC[C@H]([NH3+])c1ocnc1C(=O)[O-]	616569822	347098267	/nfs/dbraw/zinc/09/82/67/347098267.db2.gz	YCGZQMDYNRZLJB-YFKPBYRVSA-N	0	0	180.163	0.396	10	30		ACEERN
CC(C)(O)[C@H]1CCN(C(=O)CC#N)C1	616573987	347101556	/nfs/dbraw/zinc/10/15/56/347101556.db2.gz	VOYHQWXNDFXPJO-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
N#CCC(=O)NCc1ncccc1N	616573466	347101563	/nfs/dbraw/zinc/10/15/63/347101563.db2.gz	SHSNJKYIRBCBRT-UHFFFAOYSA-N	0	0	190.206	0.194	10	30		ACEERN
COCc1nc(C#N)c(N(C)C)o1	616573660	347101665	/nfs/dbraw/zinc/10/16/65/347101665.db2.gz	JNJOKYKPTCMLJA-UHFFFAOYSA-N	0	0	181.195	0.759	10	30		ACEERN
CC(C)(O)[C@@H]1CCN(C(=O)CC#N)C1	616573978	347102000	/nfs/dbraw/zinc/10/20/00/347102000.db2.gz	VOYHQWXNDFXPJO-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C=CC[C@]1(C)NC(=O)CCC1=O	616578213	347104078	/nfs/dbraw/zinc/10/40/78/347104078.db2.gz	KIMHFOCMJILYMI-VIFPVBQESA-N	0	0	167.208	0.800	10	30		ACEERN
C=CC[C@@]1(C)NC(=O)CCC1=O	616578211	347104115	/nfs/dbraw/zinc/10/41/15/347104115.db2.gz	KIMHFOCMJILYMI-SECBINFHSA-N	0	0	167.208	0.800	10	30		ACEERN
C[Si](C)(C)C#C[C@@H]1COC[C@H]1O	616581378	347104895	/nfs/dbraw/zinc/10/48/95/347104895.db2.gz	PEHKXGJXWMACCX-RKDXNWHRSA-N	0	0	184.311	0.875	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC1(COC)CC1	616698709	347169560	/nfs/dbraw/zinc/16/95/60/347169560.db2.gz	GLKIKIZPUOORJT-MRVPVSSYSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@H](O)C(=O)NCC1(COC)CC1	616698710	347169850	/nfs/dbraw/zinc/16/98/50/347169850.db2.gz	GLKIKIZPUOORJT-QMMMGPOBSA-N	0	0	199.250	0.076	10	30		ACEERN
N#CCN(Cc1ncccn1)C1CC1	616750728	347170015	/nfs/dbraw/zinc/17/00/15/347170015.db2.gz	OIKPYDMRZNJBSC-UHFFFAOYSA-N	0	0	188.234	0.965	10	30		ACEERN
CCN1CN(CCCCC#N)CC1=O	616882848	347170238	/nfs/dbraw/zinc/17/02/38/347170238.db2.gz	RBJVOIZBPMQTEX-UHFFFAOYSA-N	0	0	195.266	0.802	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@H]1CCNC1=O	616957684	347170708	/nfs/dbraw/zinc/17/07/08/347170708.db2.gz	VRPPULHIFYDKOF-ZETCQYMHSA-N	0	0	196.250	0.203	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1COC(C)(C)C1	617046972	347172119	/nfs/dbraw/zinc/17/21/19/347172119.db2.gz	WIKYNPQQNMEILM-SFYZADRCSA-N	0	0	199.250	0.217	10	30		ACEERN
COC(=O)CN(CC#N)C[C@H]1C[C@@H]1C	617099100	347172218	/nfs/dbraw/zinc/17/22/18/347172218.db2.gz	SAAUBWXKVLUUSR-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1COC(C)(C)C1	617046973	347172284	/nfs/dbraw/zinc/17/22/84/347172284.db2.gz	WIKYNPQQNMEILM-YUMQZZPRSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1COC(C)(C)C1	617046970	347172492	/nfs/dbraw/zinc/17/24/92/347172492.db2.gz	WIKYNPQQNMEILM-HTQZYQBOSA-N	0	0	199.250	0.217	10	30		ACEERN
COC(=O)CN(CC#N)C[C@@H]1C[C@H]1C	617099097	347172508	/nfs/dbraw/zinc/17/25/08/347172508.db2.gz	SAAUBWXKVLUUSR-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1COC(C)(C)C1	617046971	347172551	/nfs/dbraw/zinc/17/25/51/347172551.db2.gz	WIKYNPQQNMEILM-JGVFFNPUSA-N	0	0	199.250	0.217	10	30		ACEERN
COC(=O)CN(CC#N)C[C@@H]1C[C@@H]1C	617099101	347172616	/nfs/dbraw/zinc/17/26/16/347172616.db2.gz	SAAUBWXKVLUUSR-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1c(C)cnn1C	617277550	347174937	/nfs/dbraw/zinc/17/49/37/347174937.db2.gz	JQOGHFHRSMFSRV-ZETCQYMHSA-N	0	0	195.222	0.214	10	30		ACEERN
N#CCN1CCc2cc[nH]c(=O)c2C1	617262405	347175006	/nfs/dbraw/zinc/17/50/06/347175006.db2.gz	SDDVZOLVJNDRGC-UHFFFAOYSA-N	0	0	189.218	0.669	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1c(C)cnn1C	617277548	347175132	/nfs/dbraw/zinc/17/51/32/347175132.db2.gz	JQOGHFHRSMFSRV-SSDOTTSWSA-N	0	0	195.222	0.214	10	30		ACEERN
C=CCCNC(=O)C1CC(C)(O)C1	617611270	347176570	/nfs/dbraw/zinc/17/65/70/347176570.db2.gz	RPDDBASIGGSQPM-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCCNC(=O)[C@H](O)C1CCC1	617610869	347176616	/nfs/dbraw/zinc/17/66/16/347176616.db2.gz	CGOHIPVOGORTMH-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCCNC(=O)C[C@@H](C)NC(N)=O	617610858	347177067	/nfs/dbraw/zinc/17/70/67/347177067.db2.gz	BVWXIFFYNAQXBF-SSDOTTSWSA-N	0	0	199.254	0.126	10	30		ACEERN
C=CCCNC(=O)Cc1cnnn1C	617611162	347177078	/nfs/dbraw/zinc/17/70/78/347177078.db2.gz	NQLSDKJQCKLGHS-UHFFFAOYSA-N	0	0	194.238	0.050	10	30		ACEERN
C=CCCNC(=O)[C@@H](O)C1CCC1	617610870	347177083	/nfs/dbraw/zinc/17/70/83/347177083.db2.gz	CGOHIPVOGORTMH-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCCNC(=O)C[C@H](C)NC(N)=O	617610859	347177085	/nfs/dbraw/zinc/17/70/85/347177085.db2.gz	BVWXIFFYNAQXBF-ZETCQYMHSA-N	0	0	199.254	0.126	10	30		ACEERN
C=CCCNC(=O)C1(OC)CC1	617611362	347177522	/nfs/dbraw/zinc/17/75/22/347177522.db2.gz	WGQRKVGCHQNBKN-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
C=CCCNC(=O)c1cocn1	617615309	347177739	/nfs/dbraw/zinc/17/77/39/347177739.db2.gz	GTBQAPIMGJEUSW-UHFFFAOYSA-N	0	0	166.180	0.981	10	30		ACEERN
C=CCCNC(=O)CNC(=O)CCC	617614908	347177776	/nfs/dbraw/zinc/17/77/76/347177776.db2.gz	STSCWBBJZRYJAS-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C=CCCNC(=O)COCC=C	617615130	347177807	/nfs/dbraw/zinc/17/78/07/347177807.db2.gz	AAQUEPWHKXUZKY-UHFFFAOYSA-N	0	0	169.224	0.881	10	30		ACEERN
C=CCCNC(=O)[C@H](C)O	617616748	347178115	/nfs/dbraw/zinc/17/81/15/347178115.db2.gz	GFLUJMBYUPJZMQ-LURJTMIESA-N	0	0	143.186	0.060	10	30		ACEERN
C=CCCNC(=O)[C@@H](C)O	617616749	347178275	/nfs/dbraw/zinc/17/82/75/347178275.db2.gz	GFLUJMBYUPJZMQ-ZCFIWIBFSA-N	0	0	143.186	0.060	10	30		ACEERN
C=CCCNC(=O)Cc1ccon1	617616457	347178531	/nfs/dbraw/zinc/17/85/31/347178531.db2.gz	XWNDIQQMXCMGSA-UHFFFAOYSA-N	0	0	180.207	0.909	10	30		ACEERN
C=CCCNC(=O)CCCCC(N)=O	617617629	347178859	/nfs/dbraw/zinc/17/88/59/347178859.db2.gz	OCNJMVADPBPXBR-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
C=CCCNC(=O)Cc1ccnn1C	617617552	347179022	/nfs/dbraw/zinc/17/90/22/347179022.db2.gz	LEEVJKUSBBXLBK-UHFFFAOYSA-N	0	0	193.250	0.655	10	30		ACEERN
C=CCCNC(=O)C1(C)COC1	617617361	347179073	/nfs/dbraw/zinc/17/90/73/347179073.db2.gz	CPMHAZWMIBAORG-UHFFFAOYSA-N	0	0	169.224	0.715	10	30		ACEERN
C=CCCNC(=O)Cc1cncnc1	617617359	347179164	/nfs/dbraw/zinc/17/91/64/347179164.db2.gz	COAWCUXWWNWVQI-UHFFFAOYSA-N	0	0	191.234	0.711	10	30		ACEERN
C=CCCNC(=O)C[C@H](O)CC	617619156	347179876	/nfs/dbraw/zinc/17/98/76/347179876.db2.gz	KHTUKQUHRRWUIN-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
C=CCCNC(=O)C[C@@H](O)CC	617619157	347179895	/nfs/dbraw/zinc/17/98/95/347179895.db2.gz	KHTUKQUHRRWUIN-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
CC(=O)CCC(=O)N1CC(CC#N)C1	617896505	347184738	/nfs/dbraw/zinc/18/47/38/347184738.db2.gz	TWWVNYDGILNTNK-UHFFFAOYSA-N	0	0	194.234	0.728	10	30		ACEERN
N#CCC1CN(C(=O)C2CC(=O)C2)C1	617896135	347184918	/nfs/dbraw/zinc/18/49/18/347184918.db2.gz	KRDUXGDNHOKDRY-UHFFFAOYSA-N	0	0	192.218	0.338	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1C[C@H](OCC)C1	617954215	347185403	/nfs/dbraw/zinc/18/54/03/347185403.db2.gz	DKMLPWHLNDVTAM-IWSPIJDZSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1C[C@H](OCC)C1	617954214	347185489	/nfs/dbraw/zinc/18/54/89/347185489.db2.gz	DKMLPWHLNDVTAM-CIUDSAMLSA-N	0	0	199.250	0.217	10	30		ACEERN
C[C@@H]1CN(C(=O)CC#N)C[C@@H](C)C1=O	618098121	347186314	/nfs/dbraw/zinc/18/63/14/347186314.db2.gz	XWBGQSRNADKZLO-HTQZYQBOSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCOC[C@@H]1C	618139221	347187030	/nfs/dbraw/zinc/18/70/30/347187030.db2.gz	FNBBILUQPPEPAL-XHNCKOQMSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCOC[C@H]1C	618139220	347187044	/nfs/dbraw/zinc/18/70/44/347187044.db2.gz	FNBBILUQPPEPAL-VGMNWLOBSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCOC[C@@H]1C	618139218	347187099	/nfs/dbraw/zinc/18/70/99/347187099.db2.gz	FNBBILUQPPEPAL-CIUDSAMLSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCOC[C@H]1C	618139219	347187117	/nfs/dbraw/zinc/18/71/17/347187117.db2.gz	FNBBILUQPPEPAL-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
N#CCN1CCC12CCOCC2	618318278	347188681	/nfs/dbraw/zinc/18/86/81/347188681.db2.gz	NQBQAXLJVIIPON-UHFFFAOYSA-N	0	0	166.224	0.765	10	30		ACEERN
C=CCOCCCNC(=O)[C@@H](C)O	618524483	347190615	/nfs/dbraw/zinc/19/06/15/347190615.db2.gz	GLUVONNMOONOCD-MRVPVSSYSA-N	0	0	187.239	0.076	10	30		ACEERN
C=CCOCCCNC(=O)COC	618515135	347190831	/nfs/dbraw/zinc/19/08/31/347190831.db2.gz	SSGVMIAPSAUSTK-UHFFFAOYSA-N	0	0	187.239	0.342	10	30		ACEERN
C=CCOCCCNC(=O)[C@H](O)C=C	618525956	347190845	/nfs/dbraw/zinc/19/08/45/347190845.db2.gz	OHPFZHSAAUSWTP-SECBINFHSA-N	0	0	199.250	0.242	10	30		ACEERN
C=CCOCCCNC(=O)[C@@H](O)C=C	618525959	347190872	/nfs/dbraw/zinc/19/08/72/347190872.db2.gz	OHPFZHSAAUSWTP-VIFPVBQESA-N	0	0	199.250	0.242	10	30		ACEERN
C=CCOCCCNC(=O)[C@H](C)O	618524484	347190895	/nfs/dbraw/zinc/19/08/95/347190895.db2.gz	GLUVONNMOONOCD-QMMMGPOBSA-N	0	0	187.239	0.076	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCCOCC1	618682107	347191983	/nfs/dbraw/zinc/19/19/83/347191983.db2.gz	SYSQYZOUSIOPRT-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCCOCC1	618682106	347192061	/nfs/dbraw/zinc/19/20/61/347192061.db2.gz	SYSQYZOUSIOPRT-DTWKUNHWSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H]1CCCOCC1	618682108	347192084	/nfs/dbraw/zinc/19/20/84/347192084.db2.gz	SYSQYZOUSIOPRT-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C=CCCC(=O)N1CC[C@@]2(O)C[C@H]2C1	618752912	347192167	/nfs/dbraw/zinc/19/21/67/347192167.db2.gz	MYBJBEBLHOEPLX-GXSJLCMTSA-N	0	0	195.262	0.936	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1CCCOCC1	618682105	347192299	/nfs/dbraw/zinc/19/22/99/347192299.db2.gz	SYSQYZOUSIOPRT-BDAKNGLRSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1CCCOCC1	618821215	347192785	/nfs/dbraw/zinc/19/27/85/347192785.db2.gz	NWMOUPIMUOTDJN-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1CCCOCC1	618821212	347192976	/nfs/dbraw/zinc/19/29/76/347192976.db2.gz	NWMOUPIMUOTDJN-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@H](O)CCNC(=O)CC(C)(C)C#N	618903855	347195254	/nfs/dbraw/zinc/19/52/54/347195254.db2.gz	LZCORSLIZPPSPX-MRVPVSSYSA-N	0	0	198.266	0.813	10	30		ACEERN
CN(CC#N)Cc1ccc(C#N)cn1	618904086	347195420	/nfs/dbraw/zinc/19/54/20/347195420.db2.gz	GWXQNHBPNWVPRG-UHFFFAOYSA-N	0	0	186.218	0.909	10	30		ACEERN
C[C@@H](CO)N(C)C(=O)CC(C)(C)C#N	618903857	347195461	/nfs/dbraw/zinc/19/54/61/347195461.db2.gz	MDFVLSORGLHNJM-QMMMGPOBSA-N	0	0	198.266	0.765	10	30		ACEERN
CC(C)(C#N)CC(=O)N1CC(CO)C1	618939811	347196020	/nfs/dbraw/zinc/19/60/20/347196020.db2.gz	APPLHXAMBPTPRZ-UHFFFAOYSA-N	0	0	196.250	0.377	10	30		ACEERN
N#CCCN1CC[C@]2(CNC(=O)C2)C1	619057263	347196828	/nfs/dbraw/zinc/19/68/28/347196828.db2.gz	PDDBSELMSHWUEW-JTQLQIEISA-N	0	0	193.250	0.112	10	30		ACEERN
C=CCCC(=O)NC[C@@H]1CCC(=O)N1	619142065	347196841	/nfs/dbraw/zinc/19/68/41/347196841.db2.gz	LPWPBQCBENTRRU-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
N#CCCN1CC[C@@]2(CNC(=O)C2)C1	619057264	347196953	/nfs/dbraw/zinc/19/69/53/347196953.db2.gz	PDDBSELMSHWUEW-SNVBAGLBSA-N	0	0	193.250	0.112	10	30		ACEERN
C[C@H]1OCC[C@@]12CN(CC#N)CCO2	619291226	347197413	/nfs/dbraw/zinc/19/74/13/347197413.db2.gz	BQHUKDIQJMFMSZ-NXEZZACHSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@H]1OCC[C@]12CN(CC#N)CCO2	619291237	347197420	/nfs/dbraw/zinc/19/74/20/347197420.db2.gz	BQHUKDIQJMFMSZ-ZJUUUORDSA-N	0	0	196.250	0.390	10	30		ACEERN
C[C@@H]1OCC[C@]12CN(CC#N)CCO2	619291232	347197455	/nfs/dbraw/zinc/19/74/55/347197455.db2.gz	BQHUKDIQJMFMSZ-UWVGGRQHSA-N	0	0	196.250	0.390	10	30		ACEERN
Cc1ccnc(C(=O)N[C@@H](C)C#N)n1	619305717	347197473	/nfs/dbraw/zinc/19/74/73/347197473.db2.gz	SQRUULFSALKJOJ-ZETCQYMHSA-N	0	0	190.206	0.427	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@@H](C#N)CC	619259616	347197501	/nfs/dbraw/zinc/19/75/01/347197501.db2.gz	IDNUYUDUJJXIEN-SCZZXKLOSA-N	0	0	196.250	0.732	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@H](C#N)CC	619259640	347197519	/nfs/dbraw/zinc/19/75/19/347197519.db2.gz	IDNUYUDUJJXIEN-WPRPVWTQSA-N	0	0	196.250	0.732	10	30		ACEERN
C[C@@H]1OCC[C@@]12CN(CC#N)CCO2	619291234	347197546	/nfs/dbraw/zinc/19/75/46/347197546.db2.gz	BQHUKDIQJMFMSZ-VHSXEESVSA-N	0	0	196.250	0.390	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@H](C#N)CC	619259629	347197583	/nfs/dbraw/zinc/19/75/83/347197583.db2.gz	IDNUYUDUJJXIEN-WCBMZHEXSA-N	0	0	196.250	0.732	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@@H](C#N)CC	619259610	347197597	/nfs/dbraw/zinc/19/75/97/347197597.db2.gz	IDNUYUDUJJXIEN-PSASIEDQSA-N	0	0	196.250	0.732	10	30		ACEERN
N#CCC(=O)NCc1ncccc1O	619423201	347199624	/nfs/dbraw/zinc/19/96/24/347199624.db2.gz	YLCZDIXLVKIUKQ-UHFFFAOYSA-N	0	0	191.190	0.317	10	30		ACEERN
N#Cc1cc(C(=O)N2CCC2)ccn1	619424787	347199698	/nfs/dbraw/zinc/19/96/98/347199698.db2.gz	YFEJMCQHBOKWPL-UHFFFAOYSA-N	0	0	187.202	0.799	10	30		ACEERN
C[C@H](C#N)CNC(=O)N1CC(C)(F)C1	619373456	347199713	/nfs/dbraw/zinc/19/97/13/347199713.db2.gz	URJPRUOMAJCWEO-SSDOTTSWSA-N	0	0	199.229	0.899	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N1CC(C)(F)C1	619373463	347199756	/nfs/dbraw/zinc/19/97/56/347199756.db2.gz	URJPRUOMAJCWEO-ZETCQYMHSA-N	0	0	199.229	0.899	10	30		ACEERN
N#CCN1CCN(CC2(F)CC2)CC1	619424153	347199813	/nfs/dbraw/zinc/19/98/13/347199813.db2.gz	LYOCINNLBMQTQB-UHFFFAOYSA-N	0	0	197.257	0.630	10	30		ACEERN
CC1(F)CN(c2cc(C#N)ncn2)C1	619500303	347200362	/nfs/dbraw/zinc/20/03/62/347200362.db2.gz	JZWISYLDKCGUJY-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC1(F)CN(c2nccnc2C#N)C1	619500401	347200370	/nfs/dbraw/zinc/20/03/70/347200370.db2.gz	TVMRIHHCPLRCQB-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC(C)(C#N)C(=O)N[C@@H]1[C@H]2COC[C@H]21	619456070	347200375	/nfs/dbraw/zinc/20/03/75/347200375.db2.gz	YPWGJKYNKAYVCW-JIGDXULJSA-N	0	0	194.234	0.297	10	30		ACEERN
C[C@H](CO)COc1cccnc1C#N	619460826	347200403	/nfs/dbraw/zinc/20/04/03/347200403.db2.gz	STRNXESUGUSISW-MRVPVSSYSA-N	0	0	192.218	0.960	10	30		ACEERN
CC1(F)CN(c2ccc(C#N)nn2)C1	619500509	347200429	/nfs/dbraw/zinc/20/04/29/347200429.db2.gz	GJSQBHLQKCBFOF-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
Cc1nccc(Cn2ccnc2C#N)n1	619460430	347200446	/nfs/dbraw/zinc/20/04/46/347200446.db2.gz	ZHZLKCAVXVKJLJ-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
C[C@@H](CO)COc1cccnc1C#N	619460827	347200453	/nfs/dbraw/zinc/20/04/53/347200453.db2.gz	STRNXESUGUSISW-QMMMGPOBSA-N	0	0	192.218	0.960	10	30		ACEERN
CC1(F)CN(c2cnc(C#N)cn2)C1	619500634	347200462	/nfs/dbraw/zinc/20/04/62/347200462.db2.gz	SLXOCYMVUKLMRV-UHFFFAOYSA-N	0	0	192.197	0.896	10	30		ACEERN
CC1(C#N)CN(c2cnc(C#N)cn2)C1	619504786	347200539	/nfs/dbraw/zinc/20/05/39/347200539.db2.gz	IOLWDNZWPSCDJH-UHFFFAOYSA-N	0	0	199.217	0.698	10	30		ACEERN
CNC(=O)COc1cccnc1C#N	619460818	347200551	/nfs/dbraw/zinc/20/05/51/347200551.db2.gz	IZFNXKTYLZMDQF-UHFFFAOYSA-N	0	0	191.190	0.078	10	30		ACEERN
C=CCOCC(=O)N1CC(C)(C#N)C1	619510400	347201200	/nfs/dbraw/zinc/20/12/00/347201200.db2.gz	CUBBLZYOFLEKEE-UHFFFAOYSA-N	0	0	194.234	0.561	10	30		ACEERN
CN(C#N)C(=O)c1ccnc(C#N)c1	619521030	347201300	/nfs/dbraw/zinc/20/13/00/347201300.db2.gz	ZXGIDMILIJFIPI-UHFFFAOYSA-N	0	0	186.174	0.506	10	30		ACEERN
Cc1ccc(CN(CC#N)CCO)o1	619516506	347201363	/nfs/dbraw/zinc/20/13/63/347201363.db2.gz	LDTSTEXYWMMLSX-UHFFFAOYSA-N	0	0	194.234	0.906	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC1(CC#N)CC1	619545112	347202128	/nfs/dbraw/zinc/20/21/28/347202128.db2.gz	DIJRDVXKWZHUCR-QMMMGPOBSA-N	0	0	191.234	0.956	10	30		ACEERN
CC(C)(O)C(=O)NCC1(CC#N)CC1	619545107	347202228	/nfs/dbraw/zinc/20/22/28/347202228.db2.gz	AIGCKZCRMMXCOC-UHFFFAOYSA-N	0	0	196.250	0.567	10	30		ACEERN
COC(C)(C)C(=O)NCC1(C#N)CC1	619546428	347202347	/nfs/dbraw/zinc/20/23/47/347202347.db2.gz	FUALBXGAQTYTKB-UHFFFAOYSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)C(=O)NCC1(CC#N)CC1	619545111	347202399	/nfs/dbraw/zinc/20/23/99/347202399.db2.gz	DIJRDVXKWZHUCR-MRVPVSSYSA-N	0	0	191.234	0.956	10	30		ACEERN
N#Cc1ccc(C(=O)NCCF)cn1	619558741	347202571	/nfs/dbraw/zinc/20/25/71/347202571.db2.gz	DDVGEBHONRPADA-UHFFFAOYSA-N	0	0	193.181	0.653	10	30		ACEERN
COCCOCCN1CC(C)(C#N)C1	619569378	347202890	/nfs/dbraw/zinc/20/28/90/347202890.db2.gz	HQEOKXWDKCUOON-UHFFFAOYSA-N	0	0	198.266	0.495	10	30		ACEERN
COC(=O)CC1(CN(C)CC#N)CC1	619648021	347203369	/nfs/dbraw/zinc/20/33/69/347203369.db2.gz	BAFQIWKIXNVXMD-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C=CCN1CC[C@@H](N(C)CC#N)C1=O	619620193	347203476	/nfs/dbraw/zinc/20/34/76/347203476.db2.gz	HGKRVFQEOLKTHC-SECBINFHSA-N	0	0	193.250	0.229	10	30		ACEERN
Cc1c(C(=O)N(C)CC#N)ccn1C	619611648	347203592	/nfs/dbraw/zinc/20/35/92/347203592.db2.gz	DIEKQQXNTUEOAY-UHFFFAOYSA-N	0	0	191.234	0.929	10	30		ACEERN
Cc1c(C(=O)N[C@@H](C)C#N)ccn1C	619611414	347203690	/nfs/dbraw/zinc/20/36/90/347203690.db2.gz	LXYKAJRYMSQQEJ-ZETCQYMHSA-N	0	0	191.234	0.975	10	30		ACEERN
C=CCN1CC[C@H](N(C)CC#N)C1=O	619620194	347203805	/nfs/dbraw/zinc/20/38/05/347203805.db2.gz	HGKRVFQEOLKTHC-VIFPVBQESA-N	0	0	193.250	0.229	10	30		ACEERN
CN(CCCO)C[C@H](C#N)CCC#N	619657415	347204306	/nfs/dbraw/zinc/20/43/06/347204306.db2.gz	STRYKPWPCXGWRQ-JTQLQIEISA-N	0	0	195.266	0.744	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N(C)CCCO	619669607	347204336	/nfs/dbraw/zinc/20/43/36/347204336.db2.gz	ZSFVZSWTBKEZLR-QMMMGPOBSA-N	0	0	199.254	0.170	10	30		ACEERN
CN(CCCO)C[C@@H](C#N)CCC#N	619657416	347204470	/nfs/dbraw/zinc/20/44/70/347204470.db2.gz	STRYKPWPCXGWRQ-SNVBAGLBSA-N	0	0	195.266	0.744	10	30		ACEERN
CN(CCCO)C(=O)NCCCC#N	619669533	347204519	/nfs/dbraw/zinc/20/45/19/347204519.db2.gz	AABPLSSURJRABX-UHFFFAOYSA-N	0	0	199.254	0.314	10	30		ACEERN
C[C@H](C#N)CNC(=O)N(C)CCCO	619669606	347204540	/nfs/dbraw/zinc/20/45/40/347204540.db2.gz	ZSFVZSWTBKEZLR-MRVPVSSYSA-N	0	0	199.254	0.170	10	30		ACEERN
Cc1nccc(Cn2cc(C#N)cn2)n1	619745465	347205970	/nfs/dbraw/zinc/20/59/70/347205970.db2.gz	JYAHGGXRCSWTOB-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
CCN(C(=O)C1CC(=O)C1)[C@H](C)C#N	619935220	347206400	/nfs/dbraw/zinc/20/64/00/347206400.db2.gz	LADMPRNAZCASPI-SSDOTTSWSA-N	0	0	194.234	0.726	10	30		ACEERN
CCN(C(=O)C1CC(=O)C1)[C@@H](C)C#N	619935221	347206628	/nfs/dbraw/zinc/20/66/28/347206628.db2.gz	LADMPRNAZCASPI-ZETCQYMHSA-N	0	0	194.234	0.726	10	30		ACEERN
C=C(C)CN(CC)C(=O)CNC(N)=O	620167866	347210971	/nfs/dbraw/zinc/21/09/71/347210971.db2.gz	XKNIIHFRYNEQEU-UHFFFAOYSA-N	0	0	199.254	0.079	10	30		ACEERN
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)CO	620306677	347212345	/nfs/dbraw/zinc/21/23/45/347212345.db2.gz	MRADMKBSBPQRBH-DTORHVGOSA-N	0	0	181.235	0.688	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@]1(C)CCCO1	620590697	347215135	/nfs/dbraw/zinc/21/51/35/347215135.db2.gz	NMGPQTFALAOJTP-PSASIEDQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@]1(C)CCCO1	620590698	347215155	/nfs/dbraw/zinc/21/51/55/347215155.db2.gz	NMGPQTFALAOJTP-SCZZXKLOSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]1C(C)C	620590911	347215925	/nfs/dbraw/zinc/21/59/25/347215925.db2.gz	MGXXMBOHXWLXIA-BBBLOLIVSA-N	0	0	197.278	0.942	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1CC12CC2	620592126	347215961	/nfs/dbraw/zinc/21/59/61/347215961.db2.gz	LGDGOHRYZSSMES-SFYZADRCSA-N	0	0	181.235	0.450	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C(C)C	620590913	347215965	/nfs/dbraw/zinc/21/59/65/347215965.db2.gz	MGXXMBOHXWLXIA-OPRDCNLKSA-N	0	0	197.278	0.942	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1C(C)C	620590912	347215989	/nfs/dbraw/zinc/21/59/89/347215989.db2.gz	MGXXMBOHXWLXIA-KXUCPTDWSA-N	0	0	197.278	0.942	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1CC12CC2	620592125	347216033	/nfs/dbraw/zinc/21/60/33/347216033.db2.gz	LGDGOHRYZSSMES-HTQZYQBOSA-N	0	0	181.235	0.450	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1CC[C@@H](C)O1	620591148	347216054	/nfs/dbraw/zinc/21/60/54/347216054.db2.gz	KKSMQSLBIXDBSV-IWSPIJDZSA-N	0	0	199.250	0.217	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1OCC[C@H]1C	620591202	347216123	/nfs/dbraw/zinc/21/61/23/347216123.db2.gz	OIXMHDXZKDPGKV-HLTSFMKQSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1C[C@@H]2C[C@@H]2C1	620592401	347216162	/nfs/dbraw/zinc/21/61/62/347216162.db2.gz	QZGCSNASQCSIIP-UTINFBMNSA-N	0	0	195.262	0.696	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	620591226	347216171	/nfs/dbraw/zinc/21/61/71/347216171.db2.gz	QZGCSNASQCSIIP-XFWSIPNHSA-N	0	0	195.262	0.696	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(C)C	620590914	347216176	/nfs/dbraw/zinc/21/61/76/347216176.db2.gz	MGXXMBOHXWLXIA-UTLUCORTSA-N	0	0	197.278	0.942	10	30		ACEERN
C=C[C@H](CO)NC(=O)[C@@H]1C[C@H]1CC	620591252	347216228	/nfs/dbraw/zinc/21/62/28/347216228.db2.gz	VBZNUXCTUWIBPC-IWSPIJDZSA-N	0	0	183.251	0.696	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1CC(C)(C)C1	620736269	347216961	/nfs/dbraw/zinc/21/69/61/347216961.db2.gz	RCCLWPVFTCTTBT-MRVPVSSYSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](O)C(=O)NC1CC(C)(C)C1	620736270	347216993	/nfs/dbraw/zinc/21/69/93/347216993.db2.gz	RCCLWPVFTCTTBT-QMMMGPOBSA-N	0	0	183.251	0.838	10	30		ACEERN
C=CCCC(C)(C)NC(=O)CC(N)=O	620859100	347218191	/nfs/dbraw/zinc/21/81/91/347218191.db2.gz	WQAGDHVNMGDYKW-UHFFFAOYSA-N	0	0	198.266	0.723	10	30		ACEERN
C=CCCC(=O)NC1CC(CO)C1	620885232	347220267	/nfs/dbraw/zinc/22/02/67/347220267.db2.gz	GMGRJEUOLWANLG-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC2CC1(C)C2	621218153	347223860	/nfs/dbraw/zinc/22/38/60/347223860.db2.gz	WMEBEJGKAYSGFX-CCNFQMFXSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC2CC1(C)C2	621218069	347224018	/nfs/dbraw/zinc/22/40/18/347224018.db2.gz	SFBMTMYXYAJOBT-BOBPJJCASA-N	0	0	195.262	0.934	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC2CC1(C)C2	621218154	347224244	/nfs/dbraw/zinc/22/42/44/347224244.db2.gz	WMEBEJGKAYSGFX-ZCUBBSJVSA-N	0	0	181.235	0.544	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(CC2CC2)C1	623041403	347252176	/nfs/dbraw/zinc/25/21/76/347252176.db2.gz	JWSMHCVLSFZXQP-SNVBAGLBSA-N	0	0	195.262	0.792	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(CC2CC2)C1	623041402	347252259	/nfs/dbraw/zinc/25/22/59/347252259.db2.gz	JWSMHCVLSFZXQP-JTQLQIEISA-N	0	0	195.262	0.792	10	30		ACEERN
C=CCNC(=O)NC[C@H]1C[C@@H](OC)C1	623337358	347254822	/nfs/dbraw/zinc/25/48/22/347254822.db2.gz	GSCNONFXCIULMI-DTORHVGOSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCNC(=O)NCC1COC1	623337686	347254886	/nfs/dbraw/zinc/25/48/86/347254886.db2.gz	UDJSXWRNKPTVAM-UHFFFAOYSA-N	0	0	170.212	0.118	10	30		ACEERN
C=CCNC(=O)COCC(F)F	623372519	347255985	/nfs/dbraw/zinc/25/59/85/347255985.db2.gz	XUHBCTDQGRJGBV-UHFFFAOYSA-N	0	0	179.166	0.570	10	30		ACEERN
C=CCNC(=O)c1coc(OC)n1	623372055	347256247	/nfs/dbraw/zinc/25/62/47/347256247.db2.gz	ASNWEGUPIOLPNT-UHFFFAOYSA-N	0	0	182.179	0.599	10	30		ACEERN
C=CC[C@@H](C)NC(=O)NCC1COC1	623623514	347259543	/nfs/dbraw/zinc/25/95/43/347259543.db2.gz	QMKBZEKBYJRQOK-MRVPVSSYSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CC[C@H](C)NC(=O)NCC1COC1	623623515	347259605	/nfs/dbraw/zinc/25/96/05/347259605.db2.gz	QMKBZEKBYJRQOK-QMMMGPOBSA-N	0	0	198.266	0.897	10	30		ACEERN
C=C[C@@H](C)NC(=O)NCC1COC1	623746684	347262505	/nfs/dbraw/zinc/26/25/05/347262505.db2.gz	IUHOMWIDEJLWGK-SSDOTTSWSA-N	0	0	184.239	0.507	10	30		ACEERN
C=C[C@H](C)NC(=O)NCC1COC1	623746685	347262755	/nfs/dbraw/zinc/26/27/55/347262755.db2.gz	IUHOMWIDEJLWGK-ZETCQYMHSA-N	0	0	184.239	0.507	10	30		ACEERN
CC#CCNC(=O)NC/C=C/C	623822392	347265676	/nfs/dbraw/zinc/26/56/76/347265676.db2.gz	HHGAKZQVYANBOY-HWKANZROSA-N	0	0	166.224	0.885	10	30		ACEERN
CC#CCNC(=O)NC/C=C\C	623822393	347265737	/nfs/dbraw/zinc/26/57/37/347265737.db2.gz	HHGAKZQVYANBOY-HYXAFXHYSA-N	0	0	166.224	0.885	10	30		ACEERN
C=C(C)CNC(=O)NCC1COC1	623908678	347266741	/nfs/dbraw/zinc/26/67/41/347266741.db2.gz	LOQYDMSGZYNPPN-UHFFFAOYSA-N	0	0	184.239	0.508	10	30		ACEERN
C=CCCCNC(=O)NCC1COC1	623964305	347268702	/nfs/dbraw/zinc/26/87/02/347268702.db2.gz	CGGAODKRZCUFOM-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C=C(C)CCNC(=O)NCC1COC1	624153205	347270735	/nfs/dbraw/zinc/27/07/35/347270735.db2.gz	YHOLMXJNLHVXQZ-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C=C(CC)CNC(=O)NCC1COC1	624178466	347270891	/nfs/dbraw/zinc/27/08/91/347270891.db2.gz	KZFHCSSMENATRY-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
C=CCNC(=O)N(C)C[C@H]1CCCO1	624398189	347277504	/nfs/dbraw/zinc/27/75/04/347277504.db2.gz	DFJKTSKZSQKKPU-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=C(C)CN(CC)Cc1nnnn1C	624365566	347277522	/nfs/dbraw/zinc/27/75/22/347277522.db2.gz	HXZHSQWNFSKPRL-UHFFFAOYSA-N	0	0	195.270	0.608	10	30		ACEERN
C=CCN(CC=C)Cc1nnnn1C	624365559	347277711	/nfs/dbraw/zinc/27/77/11/347277711.db2.gz	HAXRYSHFQCSJDE-UHFFFAOYSA-N	0	0	193.254	0.384	10	30		ACEERN
C=CCNC(=O)N(C)C[C@@H]1CCCO1	624398190	347277730	/nfs/dbraw/zinc/27/77/30/347277730.db2.gz	DFJKTSKZSQKKPU-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCCNC(=O)NCC1COC1	624345582	347277817	/nfs/dbraw/zinc/27/78/17/347277817.db2.gz	NDHUPYOPKWPZFO-UHFFFAOYSA-N	0	0	184.239	0.508	10	30		ACEERN
C=C[C@H](CO)NC(=O)NC/C=C/C	624816068	347281598	/nfs/dbraw/zinc/28/15/98/347281598.db2.gz	AOPKLVXKVPXKQE-RYEJSQLPSA-N	0	0	184.239	0.409	10	30		ACEERN
C=C[C@H](CO)NC(=O)NC/C=C\C	624816063	347281601	/nfs/dbraw/zinc/28/16/01/347281601.db2.gz	AOPKLVXKVPXKQE-QIUOEGRZSA-N	0	0	184.239	0.409	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NC/C=C/C	624823931	347281986	/nfs/dbraw/zinc/28/19/86/347281986.db2.gz	LFAPTJMDVUYSRH-HYYFJVDXSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NC/C=C/C	624823933	347282038	/nfs/dbraw/zinc/28/20/38/347282038.db2.gz	LFAPTJMDVUYSRH-SGRBOOSSSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)NC/C=C\C	624823932	347282071	/nfs/dbraw/zinc/28/20/71/347282071.db2.gz	LFAPTJMDVUYSRH-LVCFMKKZSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NC/C=C\C	624823930	347282354	/nfs/dbraw/zinc/28/23/54/347282354.db2.gz	LFAPTJMDVUYSRH-AZVKUDOFSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCN(C)C(=O)NCC1COC1	624887583	347282843	/nfs/dbraw/zinc/28/28/43/347282843.db2.gz	JQPFVTNNLYLGMG-UHFFFAOYSA-N	0	0	184.239	0.460	10	30		ACEERN
C=CCCN(C)C(=O)NCC1COC1	624887311	347283194	/nfs/dbraw/zinc/28/31/94/347283194.db2.gz	BDBQAZSMRSMKCU-UHFFFAOYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=C(C)CN(C)C(=O)NCC1COC1	624882073	347283235	/nfs/dbraw/zinc/28/32/35/347283235.db2.gz	CKPBGKBLGINLOA-UHFFFAOYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=CC[C@H]1CCN(S(C)(=O)=O)C1	625350004	347285202	/nfs/dbraw/zinc/28/52/02/347285202.db2.gz	JAVLEQXKELDFDI-QMMMGPOBSA-N	0	0	189.280	0.844	10	30		ACEERN
C=CC[C@@H]1CCN(S(C)(=O)=O)C1	625349993	347285378	/nfs/dbraw/zinc/28/53/78/347285378.db2.gz	JAVLEQXKELDFDI-MRVPVSSYSA-N	0	0	189.280	0.844	10	30		ACEERN
C=CC(C)(C)CCNS(N)(=O)=O	625328521	347285596	/nfs/dbraw/zinc/28/55/96/347285596.db2.gz	WCXXFMZAGGQEFE-UHFFFAOYSA-N	0	0	192.284	0.382	10	30		ACEERN
C=C[C@H](C)NC(=O)Cn1cncc1C	626066793	347296266	/nfs/dbraw/zinc/29/62/66/347296266.db2.gz	RBRQUNLRGIIPLC-QMMMGPOBSA-N	0	0	193.250	0.882	10	30		ACEERN
C=C[C@H](C)NC(=O)c1coc(OC)n1	626067012	347296563	/nfs/dbraw/zinc/29/65/63/347296563.db2.gz	XIPWEKMUGYQYTC-LURJTMIESA-N	0	0	196.206	0.988	10	30		ACEERN
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C=C[C@H](CO)NCc1cnc(C)o1	628352777	347315649	/nfs/dbraw/zinc/31/56/49/347315649.db2.gz	UBVVCVWCFXPZDI-MRVPVSSYSA-N	0	0	182.223	0.620	10	30		ACEERN
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C=CC[C@@H]1CCN(C(=O)[C@@H](O)C=C)C1	628492027	347319500	/nfs/dbraw/zinc/31/95/00/347319500.db2.gz	MMARMJKPSFUEQL-ZJUUUORDSA-N	0	0	195.262	0.958	10	30		ACEERN
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CCC#C[C@@H](C)S(C)(=O)=O	629182017	347337117	/nfs/dbraw/zinc/33/71/17/347337117.db2.gz	JPPJVIQEQQJHFK-SSDOTTSWSA-N	0	0	160.238	0.833	10	30		ACEERN
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CCC#C[C@H](C)S(C)(=O)=O	629182020	347337461	/nfs/dbraw/zinc/33/74/61/347337461.db2.gz	JPPJVIQEQQJHFK-ZETCQYMHSA-N	0	0	160.238	0.833	10	30		ACEERN
CC#CCNc1cc(OC)n[nH]1	629205452	347337778	/nfs/dbraw/zinc/33/77/78/347337778.db2.gz	IGLYJMQDBIKZFL-UHFFFAOYSA-N	0	0	165.196	0.854	10	30		ACEERN
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CC#CCCCC(=O)NCC1COC1	629202109	347338069	/nfs/dbraw/zinc/33/80/69/347338069.db2.gz	VRGMZRHQZZIYDE-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
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C=C(CC)Cn1nc(CO)ccc1=O	629384433	347341188	/nfs/dbraw/zinc/34/11/88/347341188.db2.gz	XJMFQOWSRZUARJ-UHFFFAOYSA-N	0	0	194.234	0.702	10	30		ACEERN
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C=C(C)CCn1nc(CO)ccc1=O	629384435	347341973	/nfs/dbraw/zinc/34/19/73/347341973.db2.gz	XPKSPRZPZIQEFK-UHFFFAOYSA-N	0	0	194.234	0.702	10	30		ACEERN
C=CC(C)(C)CCNC(=O)C(=O)NC	629427717	347344428	/nfs/dbraw/zinc/34/44/28/347344428.db2.gz	OVCBKOIAMXVKPX-UHFFFAOYSA-N	0	0	198.266	0.451	10	30		ACEERN
C=CCOCC(=O)N1C[C@@H]2C[C@H]1CO2	629709815	347356606	/nfs/dbraw/zinc/35/66/06/347356606.db2.gz	GCFDDOVKQQHWLK-IUCAKERBSA-N	0	0	197.234	0.189	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@H]1C[C@@H](OC)C1	629817086	347357777	/nfs/dbraw/zinc/35/77/77/347357777.db2.gz	VEAQXDWTRFTEBU-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@H]1C[C@@H](OC)C1	629817085	347357843	/nfs/dbraw/zinc/35/78/43/347357843.db2.gz	VEAQXDWTRFTEBU-HRDYMLBCSA-N	0	0	199.250	0.075	10	30		ACEERN
C=CC[C@H]1CCN(C(N)=O)C1	630393994	347362237	/nfs/dbraw/zinc/36/22/37/347362237.db2.gz	DOFWRPPXJSDJTQ-ZETCQYMHSA-N	0	0	154.213	0.963	10	30		ACEERN
C=CCNC(=O)N1CC2(CCCO2)C1	630394392	347362301	/nfs/dbraw/zinc/36/23/01/347362301.db2.gz	MMTHGXARAOBESM-UHFFFAOYSA-N	0	0	196.250	0.747	10	30		ACEERN
C=CC[C@@H]1CCN(C(N)=O)C1	630393993	347362476	/nfs/dbraw/zinc/36/24/76/347362476.db2.gz	DOFWRPPXJSDJTQ-SSDOTTSWSA-N	0	0	154.213	0.963	10	30		ACEERN
C=CCNC(=O)NC[C@H]1C[C@@H](O)C1	630397674	347362917	/nfs/dbraw/zinc/36/29/17/347362917.db2.gz	ZXQFNJFHPXJFHO-OCAPTIKFSA-N	0	0	184.239	0.243	10	30		ACEERN
C=CCNC(=O)N(C)C[C@H]1C[C@@H](O)C1	630397256	347362919	/nfs/dbraw/zinc/36/29/19/347362919.db2.gz	NAGWGGNRLCBOOS-DTORHVGOSA-N	0	0	198.266	0.585	10	30		ACEERN
C=C1CC(C)(C(=O)NCCO)C1	630399296	347363109	/nfs/dbraw/zinc/36/31/09/347363109.db2.gz	FJWYYTQAXRDODY-UHFFFAOYSA-N	0	0	169.224	0.451	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](O)C[C@H]1C	630400045	347363497	/nfs/dbraw/zinc/36/34/97/347363497.db2.gz	GLXKCZQJFQJOFY-RKDXNWHRSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@@H](CO)C1	630400888	347363635	/nfs/dbraw/zinc/36/36/35/347363635.db2.gz	QTKQJJQWWUZLNT-OCAPTIKFSA-N	0	0	184.239	0.243	10	30		ACEERN
C=CCNC(=O)NC1(C)COC1	630406319	347364078	/nfs/dbraw/zinc/36/40/78/347364078.db2.gz	QMFCVCSERQVHDI-UHFFFAOYSA-N	0	0	170.212	0.261	10	30		ACEERN
C=CCNC(=O)N1CC=CC1	630409231	347364341	/nfs/dbraw/zinc/36/43/41/347364341.db2.gz	ILCKCXMRLYBNIE-UHFFFAOYSA-N	0	0	152.197	0.754	10	30		ACEERN
C=CCNC(=O)C1CSC1	630409813	347364931	/nfs/dbraw/zinc/36/49/31/347364931.db2.gz	HFUHYCQCIBNRMD-UHFFFAOYSA-N	0	0	157.238	0.652	10	30		ACEERN
C=CCNC(=O)C1CCN(OC)CC1	630410093	347364969	/nfs/dbraw/zinc/36/49/69/347364969.db2.gz	ROKKBGXMNPVKID-UHFFFAOYSA-N	0	0	198.266	0.562	10	30		ACEERN
C=C(C)c1nn(C)cc1CO	630494885	347366017	/nfs/dbraw/zinc/36/60/17/347366017.db2.gz	LVFMQXDIZMVJOZ-UHFFFAOYSA-N	0	0	152.197	0.946	10	30		ACEERN
C=C1CC(C)(C(=O)NCC(=O)NC)C1	630502311	347366041	/nfs/dbraw/zinc/36/60/41/347366041.db2.gz	QCBXMYVIHGNZDL-UHFFFAOYSA-N	0	0	196.250	0.205	10	30		ACEERN
C=C(C)c1nn(C)c(=O)n1C	630494832	347366230	/nfs/dbraw/zinc/36/62/30/347366230.db2.gz	KPPFGQZXLVRGIW-UHFFFAOYSA-N	0	0	153.185	0.152	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@@H](C)C(N)=O)C1	630619739	347369335	/nfs/dbraw/zinc/36/93/35/347369335.db2.gz	AABWQTDIUAGHJW-ZETCQYMHSA-N	0	0	196.250	0.333	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@H](C)C(N)=O)C1	630619738	347369341	/nfs/dbraw/zinc/36/93/41/347369341.db2.gz	AABWQTDIUAGHJW-SSDOTTSWSA-N	0	0	196.250	0.333	10	30		ACEERN
C=C1CC(C)(C(=O)NCCCO)C1	630708248	347370858	/nfs/dbraw/zinc/37/08/58/347370858.db2.gz	DKFCXUVIZDBCJW-UHFFFAOYSA-N	0	0	183.251	0.841	10	30		ACEERN
C=C1CC(C)(C(=O)N(C)CCO)C1	630709502	347370893	/nfs/dbraw/zinc/37/08/93/347370893.db2.gz	XXWNUGSNWLGQSX-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@@H](C)CO)C1	630725850	347371198	/nfs/dbraw/zinc/37/11/98/347371198.db2.gz	ITTCUWXKPZMOHX-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C1CC(C)(C(=O)NC[C@@H](C)O)C1	630710870	347371266	/nfs/dbraw/zinc/37/12/66/347371266.db2.gz	UFURLQXSTBOOAR-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C1CC(C)(C(=O)N(C)CC(N)=O)C1	630739940	347371282	/nfs/dbraw/zinc/37/12/82/347371282.db2.gz	LMNNPXZJCPYHDL-UHFFFAOYSA-N	0	0	196.250	0.286	10	30		ACEERN
C=C1CC(C)(C(=O)NC[C@H](C)O)C1	630710872	347371368	/nfs/dbraw/zinc/37/13/68/347371368.db2.gz	UFURLQXSTBOOAR-QMMMGPOBSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@H](C)CO)C1	630725849	347371385	/nfs/dbraw/zinc/37/13/85/347371385.db2.gz	ITTCUWXKPZMOHX-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
CCCCC(=O)Cn1cnc(C#N)n1	631011546	347373726	/nfs/dbraw/zinc/37/37/26/347373726.db2.gz	FTMJSGDTIOXCDC-UHFFFAOYSA-N	0	0	192.222	0.909	10	30		ACEERN
C=CCOCn1nc(C)oc1=O	631020836	347375421	/nfs/dbraw/zinc/37/54/21/347375421.db2.gz	IETVVTCANDERAL-UHFFFAOYSA-N	0	0	170.168	0.305	10	30		ACEERN
C=CCNC(=O)c1nnc(C2CC2)o1	631316732	347380907	/nfs/dbraw/zinc/38/09/07/347380907.db2.gz	KCRMIUGJVLXMTH-UHFFFAOYSA-N	0	0	193.206	0.863	10	30		ACEERN
C=C1CC(C)(C(=O)Nc2nn[nH]n2)C1	631362912	347381850	/nfs/dbraw/zinc/38/18/50/347381850.db2.gz	VMGGSODYBFKIMO-UHFFFAOYSA-N	0	0	193.210	0.495	10	30		ACEERN
C=C1CC(C)(C(=O)NCCC(N)=O)C1	631461163	347382546	/nfs/dbraw/zinc/38/25/46/347382546.db2.gz	BIEOHXZIQVIXGB-UHFFFAOYSA-N	0	0	196.250	0.334	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC[C@H](O)C2)C1	631608584	347383462	/nfs/dbraw/zinc/38/34/62/347383462.db2.gz	QILFRQJYXZBYKU-VIFPVBQESA-N	0	0	195.262	0.936	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC[C@@H](O)C2)C1	631595022	347383556	/nfs/dbraw/zinc/38/35/56/347383556.db2.gz	QILFRQJYXZBYKU-SECBINFHSA-N	0	0	195.262	0.936	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC(O)C2)C1	631772704	347388044	/nfs/dbraw/zinc/38/80/44/347388044.db2.gz	MWTVLSLPTZKMFI-UHFFFAOYSA-N	0	0	181.235	0.546	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@H]2C[C@@H](O)C2)C1	631941881	347393753	/nfs/dbraw/zinc/39/37/53/347393753.db2.gz	KBFCQSCQOFWISQ-DTORHVGOSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC(C)(O)C2)C1	631995961	347394544	/nfs/dbraw/zinc/39/45/44/347394544.db2.gz	RVUHIGAWZRHYIE-UHFFFAOYSA-N	0	0	195.262	0.936	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@H](C)O[C@H]1C	632195541	347395099	/nfs/dbraw/zinc/39/50/99/347395099.db2.gz	CJQZOMYOWKFGBW-LPEHRKFASA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@H](C)O[C@@H]1C	632195537	347395127	/nfs/dbraw/zinc/39/51/27/347395127.db2.gz	CJQZOMYOWKFGBW-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@@H](C)O[C@@H]1C	632195542	347395208	/nfs/dbraw/zinc/39/52/08/347395208.db2.gz	CJQZOMYOWKFGBW-OPRDCNLKSA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CCNC(=O)C1CSC1	632195766	347395237	/nfs/dbraw/zinc/39/52/37/347395237.db2.gz	GCQGTPPGASDWGY-UHFFFAOYSA-N	0	0	169.249	0.489	10	30		ACEERN
CC#CCNC(=O)CC1CSC1	632195838	347395279	/nfs/dbraw/zinc/39/52/79/347395279.db2.gz	IGNNWHVBNVKBJY-UHFFFAOYSA-N	0	0	183.276	0.879	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@@H](C)O[C@H]1C	632195540	347395351	/nfs/dbraw/zinc/39/53/51/347395351.db2.gz	CJQZOMYOWKFGBW-KXUCPTDWSA-N	0	0	195.262	0.939	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC(CO)C2)C1	632424036	347396013	/nfs/dbraw/zinc/39/60/13/347396013.db2.gz	BBKJGNRCXFOPFB-UHFFFAOYSA-N	0	0	195.262	0.793	10	30		ACEERN
C=CCN(C)C(=O)C1CSC1	632570124	347397069	/nfs/dbraw/zinc/39/70/69/347397069.db2.gz	HMZIOCUTRAUPHT-UHFFFAOYSA-N	0	0	171.265	0.994	10	30		ACEERN
C=CCCS(=O)(=O)N[C@@H]1C[C@@H]1C	632631117	347397800	/nfs/dbraw/zinc/39/78/00/347397800.db2.gz	VCGJDBFRKAEBHB-JGVFFNPUSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCCS(=O)(=O)N[C@H]1C[C@H]1C	632631118	347397847	/nfs/dbraw/zinc/39/78/47/347397847.db2.gz	VCGJDBFRKAEBHB-SFYZADRCSA-N	0	0	189.280	0.890	10	30		ACEERN
C=CCCS(=O)(=O)N[C@H]1C[C@@H]1C	632631119	347397856	/nfs/dbraw/zinc/39/78/56/347397856.db2.gz	VCGJDBFRKAEBHB-YUMQZZPRSA-N	0	0	189.280	0.890	10	30		ACEERN
C=C1CC(C)(C(=O)NCC#CCO)C1	632905191	347399214	/nfs/dbraw/zinc/39/92/14/347399214.db2.gz	HEICIKYNWZXANC-UHFFFAOYSA-N	0	0	193.246	0.455	10	30		ACEERN
C=C1CC(C)(C(=O)N[C@H]2C[C@H](O)C2)C1	633654087	347402837	/nfs/dbraw/zinc/40/28/37/347402837.db2.gz	KBFCQSCQOFWISQ-KYZUINATSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@](C)(O)C(=O)NCC(C)(C)F	633721345	347404101	/nfs/dbraw/zinc/40/41/01/347404101.db2.gz	XOUWFNHFNZHDAM-VIFPVBQESA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC(C)(C)F	633723083	347404190	/nfs/dbraw/zinc/40/41/90/347404190.db2.gz	YFGPRHXLDOHDHG-ZCFIWIBFSA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NCC(C)(C)F	633721331	347404414	/nfs/dbraw/zinc/40/44/14/347404414.db2.gz	XOUWFNHFNZHDAM-SECBINFHSA-N	0	0	189.230	0.788	10	30		ACEERN
C=C[C@H](O)C(=O)NCC(C)(C)F	633723082	347404470	/nfs/dbraw/zinc/40/44/70/347404470.db2.gz	YFGPRHXLDOHDHG-LURJTMIESA-N	0	0	175.203	0.398	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1CCCC12CC2	633781261	347404700	/nfs/dbraw/zinc/40/47/00/347404700.db2.gz	XKYKBTZVGXBPJY-RKDXNWHRSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1CCCC12CC2	633781259	347404868	/nfs/dbraw/zinc/40/48/68/347404868.db2.gz	XKYKBTZVGXBPJY-IUCAKERBSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1CCCC12CC2	633781258	347404991	/nfs/dbraw/zinc/40/49/91/347404991.db2.gz	XKYKBTZVGXBPJY-DTWKUNHWSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1CCCC12CC2	633781253	347405013	/nfs/dbraw/zinc/40/50/13/347405013.db2.gz	XKYKBTZVGXBPJY-BDAKNGLRSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	634030055	347406813	/nfs/dbraw/zinc/40/68/13/347406813.db2.gz	ODOSPYXEYQBQLQ-KDXUFGMBSA-N	0	0	199.250	0.215	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	634030054	347406832	/nfs/dbraw/zinc/40/68/32/347406832.db2.gz	ODOSPYXEYQBQLQ-BGZDPUMWSA-N	0	0	199.250	0.215	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	634030057	347406869	/nfs/dbraw/zinc/40/68/69/347406869.db2.gz	ODOSPYXEYQBQLQ-XAVMHZPKSA-N	0	0	199.250	0.215	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@H](C)O[C@H]1C	634030056	347406903	/nfs/dbraw/zinc/40/69/03/347406903.db2.gz	ODOSPYXEYQBQLQ-MAUMQABQSA-N	0	0	199.250	0.215	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@]12CCCC[C@H]1C2	634089501	347407428	/nfs/dbraw/zinc/40/74/28/347407428.db2.gz	KEQAMTCCUSXVJK-QXEWZRGKSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@]12CCCC[C@@H]1C2	634089502	347407600	/nfs/dbraw/zinc/40/76/00/347407600.db2.gz	KEQAMTCCUSXVJK-WCABBAIRSA-N	0	0	195.262	0.982	10	30		ACEERN
C=CCCC(=O)NC1COC1	634255837	347409827	/nfs/dbraw/zinc/40/98/27/347409827.db2.gz	VGVXXYOROCTDNQ-UHFFFAOYSA-N	0	0	155.197	0.468	10	30		ACEERN
C=CCCO[C@@H](C)C(=O)NC1COC1	634255536	347409860	/nfs/dbraw/zinc/40/98/60/347409860.db2.gz	QGXKYDXSSVNDPE-QMMMGPOBSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CCCO[C@H](C)C(=O)NC1COC1	634255531	347409960	/nfs/dbraw/zinc/40/99/60/347409960.db2.gz	QGXKYDXSSVNDPE-MRVPVSSYSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CCCOCC(=O)NC1COC1	634254880	347410030	/nfs/dbraw/zinc/41/00/30/347410030.db2.gz	GQCOBIUYTKXBKI-UHFFFAOYSA-N	0	0	185.223	0.094	10	30		ACEERN
C=CCOCCCC(=O)NC1COC1	634255644	347410110	/nfs/dbraw/zinc/41/01/10/347410110.db2.gz	NMUMUFOQIRTHDX-UHFFFAOYSA-N	0	0	199.250	0.484	10	30		ACEERN
CC#CCCCC(=O)NC1COC1	634257678	347410599	/nfs/dbraw/zinc/41/05/99/347410599.db2.gz	IQLKVWJTBFALHA-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NC1COC1	634258650	347411282	/nfs/dbraw/zinc/41/12/82/347411282.db2.gz	JPFIWXMPOPIRMW-BDAKNGLRSA-N	0	0	197.234	0.093	10	30		ACEERN
C=CC(C)(C)C(=O)NC1COC1	634259421	347411315	/nfs/dbraw/zinc/41/13/15/347411315.db2.gz	RPSCMDXNQJFCCQ-UHFFFAOYSA-N	0	0	169.224	0.714	10	30		ACEERN
C=C1CC(C)(C(=O)NC2COC2)C1	634261831	347412443	/nfs/dbraw/zinc/41/24/43/347412443.db2.gz	XUQJYUJTBPDAIA-UHFFFAOYSA-N	0	0	181.235	0.858	10	30		ACEERN
C=CCn1cc2c(n1)CCCNC2=O	634551700	347414432	/nfs/dbraw/zinc/41/44/32/347414432.db2.gz	ZROASDUCDXGYEE-UHFFFAOYSA-N	0	0	191.234	0.745	10	30		ACEERN
C=C(C)Cn1[n-]c2c(c1=O)C[NH2+]CC2	634604181	347419327	/nfs/dbraw/zinc/41/93/27/347419327.db2.gz	XMQVCFKYKJCVLA-QMMMGPOBSA-N	0	0	193.250	0.370	10	30		ACEERN
C=C(C)CN1NC(=O)CC(C)(C)C1=O	634603645	347419793	/nfs/dbraw/zinc/41/97/93/347419793.db2.gz	FWAHEFGJQXOWAP-UHFFFAOYSA-N	0	0	196.250	0.852	10	30		ACEERN
C=C(C)Cn1[n-]c2c(c1=O)C[NH2+]CC2	634604180	347419809	/nfs/dbraw/zinc/41/98/09/347419809.db2.gz	XMQVCFKYKJCVLA-MRVPVSSYSA-N	0	0	193.250	0.370	10	30		ACEERN
C=CC[C@H](CO)NCc1ccon1	634975591	347430854	/nfs/dbraw/zinc/43/08/54/347430854.db2.gz	BVBIRCRBPNIOOS-SECBINFHSA-N	0	0	182.223	0.701	10	30		ACEERN
C=CC[C@@H](CO)NCc1ccon1	634975592	347431037	/nfs/dbraw/zinc/43/10/37/347431037.db2.gz	BVBIRCRBPNIOOS-VIFPVBQESA-N	0	0	182.223	0.701	10	30		ACEERN
C=CCNC(=O)Cc1nc(CC)c[nH]1	635070806	347437733	/nfs/dbraw/zinc/43/77/33/347437733.db2.gz	UUOGXQHELJEUST-UHFFFAOYSA-N	0	0	193.250	0.817	10	30		ACEERN
C=CCNC(=O)[C@H]1C[C@@H](O)C1	635068375	347437847	/nfs/dbraw/zinc/43/78/47/347437847.db2.gz	DYOSBYRTMCXUNT-KNVOCYPGSA-N	0	0	155.197	0.060	10	30		ACEERN
C=CCNC(=O)[C@@]1(C)CCN(C)C1=O	635068735	347437914	/nfs/dbraw/zinc/43/79/14/347437914.db2.gz	HHXIZPUTIKHABY-SNVBAGLBSA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCNC(=O)[C@]1(C)CCN(C)C1=O	635068734	347438027	/nfs/dbraw/zinc/43/80/27/347438027.db2.gz	HHXIZPUTIKHABY-JTQLQIEISA-N	0	0	196.250	0.157	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@H]1c1c[nH]cn1	635068740	347438209	/nfs/dbraw/zinc/43/82/09/347438209.db2.gz	HJVSCZNPEYGWAH-HTQZYQBOSA-N	0	0	191.234	0.815	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](C)[NH+](C)C	635672976	347446360	/nfs/dbraw/zinc/44/63/60/347446360.db2.gz	BTJSXBCNEPRBHZ-HTQZYQBOSA-N	0	0	170.256	0.627	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](C)[NH+](C)C	635672980	347446371	/nfs/dbraw/zinc/44/63/71/347446371.db2.gz	BTJSXBCNEPRBHZ-JGVFFNPUSA-N	0	0	170.256	0.627	10	30		ACEERN
CC#CCNC(=O)[C@H](O)C(C)(C)CC	635746422	347447377	/nfs/dbraw/zinc/44/73/77/347447377.db2.gz	DMJZHDPAJRVNKC-VIFPVBQESA-N	0	0	197.278	0.923	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)C(C)(C)CC	635746421	347447499	/nfs/dbraw/zinc/44/74/99/347447499.db2.gz	DMJZHDPAJRVNKC-SECBINFHSA-N	0	0	197.278	0.923	10	30		ACEERN
CC#CCNC(=O)c1coc(CO)c1	635746266	347447539	/nfs/dbraw/zinc/44/75/39/347447539.db2.gz	BSTDXFSTXGJKHJ-UHFFFAOYSA-N	0	0	193.202	0.525	10	30		ACEERN
C=CCCCCCNC(=O)C(N)=O	636138779	347454344	/nfs/dbraw/zinc/45/43/44/347454344.db2.gz	DUMZXUAEVQBGTK-UHFFFAOYSA-N	0	0	184.239	0.334	10	30		ACEERN
C=CC(C)(C)CCNC(=O)C(N)=O	636249177	347455376	/nfs/dbraw/zinc/45/53/76/347455376.db2.gz	BDQSQONDYYRKKQ-UHFFFAOYSA-N	0	0	184.239	0.190	10	30		ACEERN
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)C(N)=O	636235607	347455467	/nfs/dbraw/zinc/45/54/67/347455467.db2.gz	HHTKKFXSUWGRFU-OCAPTIKFSA-N	0	0	194.234	0.181	10	30		ACEERN
C=CCCC(C)(C)CNC(=O)C(N)=O	636309956	347455961	/nfs/dbraw/zinc/45/59/61/347455961.db2.gz	IJDPKOQOCIYGCS-UHFFFAOYSA-N	0	0	198.266	0.580	10	30		ACEERN
C=C[C@@H](O)C(=O)N1OC2CCC1CC2	636404177	347456832	/nfs/dbraw/zinc/45/68/32/347456832.db2.gz	BWOVPZKBWLRQLH-AMDVSUOASA-N	0	0	197.234	0.618	10	30		ACEERN
C=C[C@H](O)C(=O)N1OC2CCC1CC2	636404178	347456850	/nfs/dbraw/zinc/45/68/50/347456850.db2.gz	BWOVPZKBWLRQLH-HACHORDNSA-N	0	0	197.234	0.618	10	30		ACEERN
CC#CCCNC(=O)NCC1COC1	637059149	347457939	/nfs/dbraw/zinc/45/79/39/347457939.db2.gz	ZMJQPTRBMOCKEY-UHFFFAOYSA-N	0	0	196.250	0.345	10	30		ACEERN
CC#CCCNC(=O)N1CC=CC1	637057776	347458126	/nfs/dbraw/zinc/45/81/26/347458126.db2.gz	CXZKNBKBMIWRKV-UHFFFAOYSA-N	0	0	178.235	0.981	10	30		ACEERN
C=CCNC(=O)Cc1cnc(C)o1	639449617	347518073	/nfs/dbraw/zinc/51/80/73/347518073.db2.gz	MNDVKYHMDKYXMS-UHFFFAOYSA-N	0	0	180.207	0.828	10	30		ACEERN
COCCN(CC#N)CC(C)=O	639667751	347531594	/nfs/dbraw/zinc/53/15/94/347531594.db2.gz	BRWYLWRRPVDAIU-UHFFFAOYSA-N	0	0	170.212	0.047	10	30		ACEERN
CC[C@H](CC#N)NCC(C)=O	639667972	347531703	/nfs/dbraw/zinc/53/17/03/347531703.db2.gz	FVOBXOWITDCTCV-MRVPVSSYSA-N	0	0	154.213	0.857	10	30		ACEERN
CC[C@@H](CC#N)NCC(C)=O	639667973	347532066	/nfs/dbraw/zinc/53/20/66/347532066.db2.gz	FVOBXOWITDCTCV-QMMMGPOBSA-N	0	0	154.213	0.857	10	30		ACEERN
CC(=O)[C@@](C)(O)CN[C@@H](C)CC#N	639727251	347533535	/nfs/dbraw/zinc/53/35/35/347533535.db2.gz	LFIZPLPMTWBZPR-CBAPKCEASA-N	0	0	184.239	0.218	10	30		ACEERN
CC(=O)[C@](C)(O)CN[C@H](C)CC#N	639727254	347533589	/nfs/dbraw/zinc/53/35/89/347533589.db2.gz	LFIZPLPMTWBZPR-VXNVDRBHSA-N	0	0	184.239	0.218	10	30		ACEERN
CC(=O)[C@@](C)(O)CN[C@H](C)CC#N	639727250	347533604	/nfs/dbraw/zinc/53/36/04/347533604.db2.gz	LFIZPLPMTWBZPR-APPZFPTMSA-N	0	0	184.239	0.218	10	30		ACEERN
CC(=O)CN[C@H](C)CC#N	639726744	347533779	/nfs/dbraw/zinc/53/37/79/347533779.db2.gz	DLTXRSXBVWHIJZ-ZCFIWIBFSA-N	0	0	140.186	0.467	10	30		ACEERN
CC(=O)CN[C@@H](C)CC#N	639726743	347533863	/nfs/dbraw/zinc/53/38/63/347533863.db2.gz	DLTXRSXBVWHIJZ-LURJTMIESA-N	0	0	140.186	0.467	10	30		ACEERN
CC(=O)[C@](C)(O)CN[C@@H](C)CC#N	639727252	347533904	/nfs/dbraw/zinc/53/39/04/347533904.db2.gz	LFIZPLPMTWBZPR-IONNQARKSA-N	0	0	184.239	0.218	10	30		ACEERN
C=C(C)CN1CCO[C@H](OC)C1	639832319	347536348	/nfs/dbraw/zinc/53/63/48/347536348.db2.gz	ANNCIMGSQQMSDW-VIFPVBQESA-N	0	0	171.240	0.867	10	30		ACEERN
C=C(C)CN1CCO[C@@H](OC)C1	639832314	347536959	/nfs/dbraw/zinc/53/69/59/347536959.db2.gz	ANNCIMGSQQMSDW-SECBINFHSA-N	0	0	171.240	0.867	10	30		ACEERN
CC#CCN1CCO[C@H](OC)C1	639834964	347537284	/nfs/dbraw/zinc/53/72/84/347537284.db2.gz	AJAVUEGXZADESK-VIFPVBQESA-N	0	0	169.224	0.314	10	30		ACEERN
CC#CCN1CCO[C@@H](OC)C1	639834953	347537294	/nfs/dbraw/zinc/53/72/94/347537294.db2.gz	AJAVUEGXZADESK-SECBINFHSA-N	0	0	169.224	0.314	10	30		ACEERN
C=CCNC(CO)(CO)C(F)(F)F	639846031	347538573	/nfs/dbraw/zinc/53/85/73/347538573.db2.gz	RNSDXVJMGKCNTF-UHFFFAOYSA-N	0	0	199.172	0.048	10	30		ACEERN
CC#CCNC(=O)Cc1cnc(C)o1	640039563	347543599	/nfs/dbraw/zinc/54/35/99/347543599.db2.gz	DSRSQUIUQUFFAY-UHFFFAOYSA-N	0	0	192.218	0.665	10	30		ACEERN
C=CCNC(=O)CN1CCCCCO1	640123242	347546012	/nfs/dbraw/zinc/54/60/12/347546012.db2.gz	KLFMZPTVTWHORR-UHFFFAOYSA-N	0	0	198.266	0.706	10	30		ACEERN
C=C(C)Cn1cc(C(=O)N(C)C)nn1	640803244	347558190	/nfs/dbraw/zinc/55/81/90/347558190.db2.gz	JCVKAVTXEIBMQE-UHFFFAOYSA-N	0	0	194.238	0.556	10	30		ACEERN
CC#CCNC(=O)N[C@H](C)C(F)F	641010399	347559582	/nfs/dbraw/zinc/55/95/82/347559582.db2.gz	VUOKNBDCTGKLMB-ZCFIWIBFSA-N	0	0	190.193	0.963	10	30		ACEERN
CC#CCNC(=O)N[C@@H](C)C(F)F	641010398	347559607	/nfs/dbraw/zinc/55/96/07/347559607.db2.gz	VUOKNBDCTGKLMB-LURJTMIESA-N	0	0	190.193	0.963	10	30		ACEERN
C=C(C)CCn1cc(CCO)nn1	641069453	347560422	/nfs/dbraw/zinc/56/04/22/347560422.db2.gz	IKQZZZYILWGLAB-UHFFFAOYSA-N	0	0	181.239	0.779	10	30		ACEERN
C=CCOCCn1cc(C(C)=O)nn1	641029443	347560611	/nfs/dbraw/zinc/56/06/11/347560611.db2.gz	FUZQOCLDOPZJMG-UHFFFAOYSA-N	0	0	195.222	0.683	10	30		ACEERN
C=C(C)[C@@H](CO)n1cc(C(C)=O)nn1	641084923	347561225	/nfs/dbraw/zinc/56/12/25/347561225.db2.gz	VVWZTUAFGFZWFY-SECBINFHSA-N	0	0	195.222	0.590	10	30		ACEERN
C=C(C)[C@H](CO)n1cc(C(C)=O)nn1	641084924	347561329	/nfs/dbraw/zinc/56/13/29/347561329.db2.gz	VVWZTUAFGFZWFY-VIFPVBQESA-N	0	0	195.222	0.590	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@H]1C	641241952	347564698	/nfs/dbraw/zinc/56/46/98/347564698.db2.gz	DTLCWFOJYWYBDI-APPZFPTMSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@H]1C	641241957	347564788	/nfs/dbraw/zinc/56/47/88/347564788.db2.gz	DTLCWFOJYWYBDI-VXNVDRBHSA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@](C)(O)C(=O)N1CC[C@@H]1C	641241955	347564849	/nfs/dbraw/zinc/56/48/49/347564849.db2.gz	DTLCWFOJYWYBDI-CBAPKCEASA-N	0	0	169.224	0.544	10	30		ACEERN
C=C[C@@](C)(O)C(=O)N1CC[C@@H]1C	641241956	347564874	/nfs/dbraw/zinc/56/48/74/347564874.db2.gz	DTLCWFOJYWYBDI-IONNQARKSA-N	0	0	169.224	0.544	10	30		ACEERN
C=CC[C@H](CO)Nc1ccncc1F	641488469	347573477	/nfs/dbraw/zinc/57/34/77/347573477.db2.gz	HZIVEFITMGBAHF-MRVPVSSYSA-N	0	0	196.225	0.992	10	30		ACEERN
C=CC[C@@H](CO)Nc1ccncc1F	641488474	347573578	/nfs/dbraw/zinc/57/35/78/347573578.db2.gz	HZIVEFITMGBAHF-QMMMGPOBSA-N	0	0	196.225	0.992	10	30		ACEERN
C=CCCC(=O)Cn1cc(C#N)nn1	641501761	347573845	/nfs/dbraw/zinc/57/38/45/347573845.db2.gz	CSBMVMQPXQNIKT-UHFFFAOYSA-N	0	0	190.206	0.685	10	30		ACEERN
C=CCCCCn1nnn(C)c1=O	641534296	347575721	/nfs/dbraw/zinc/57/57/21/347575721.db2.gz	CMUQKAXNYRCKGP-UHFFFAOYSA-N	0	0	182.227	0.333	10	30		ACEERN
C=CCCC(=O)N1C[C@@H]2C[C@]2(O)C1	641589149	347576964	/nfs/dbraw/zinc/57/69/64/347576964.db2.gz	SXNWBJIRWNJCSF-WPRPVWTQSA-N	0	0	181.235	0.546	10	30		ACEERN
C=CC(C)(C)C(=O)N1C[C@@H]2C[C@]2(O)C1	641585295	347576980	/nfs/dbraw/zinc/57/69/80/347576980.db2.gz	GEYFUMXYQWGPHO-KWQFWETISA-N	0	0	195.262	0.792	10	30		ACEERN
C=CC(C)(C)C(=O)N1C[C@H]2C[C@@]2(O)C1	641585296	347577008	/nfs/dbraw/zinc/57/70/08/347577008.db2.gz	GEYFUMXYQWGPHO-LDYMZIIASA-N	0	0	195.262	0.792	10	30		ACEERN
C=CCCC(=O)N1C[C@H]2C[C@@]2(O)C1	641589146	347577069	/nfs/dbraw/zinc/57/70/69/347577069.db2.gz	SXNWBJIRWNJCSF-PSASIEDQSA-N	0	0	181.235	0.546	10	30		ACEERN
C=C1CN(c2nccn(CC)c2=O)C1	641658054	347578147	/nfs/dbraw/zinc/57/81/47/347578147.db2.gz	CCZJEHHJFHALGJ-UHFFFAOYSA-N	0	0	191.234	0.639	10	30		ACEERN
C=C1CN(c2nnc(C)c(C)n2)C1	641658077	347578234	/nfs/dbraw/zinc/57/82/34/347578234.db2.gz	CSSLIJFQGQSPTK-UHFFFAOYSA-N	0	0	176.223	0.865	10	30		ACEERN
C=C(C)CCn1ccc(=O)n(C)c1=O	641729802	347582111	/nfs/dbraw/zinc/58/21/11/347582111.db2.gz	CMEFERLFDRPHSX-UHFFFAOYSA-N	0	0	194.234	0.513	10	30		ACEERN
C=C(CC)Cn1ccc(=O)n(C)c1=O	641731731	347582584	/nfs/dbraw/zinc/58/25/84/347582584.db2.gz	JEUXWUGQAMWWGH-UHFFFAOYSA-N	0	0	194.234	0.513	10	30		ACEERN
C=CCCCn1ccc(=O)n(C)c1=O	641732188	347582755	/nfs/dbraw/zinc/58/27/55/347582755.db2.gz	TWNOIOFVFHFOBK-UHFFFAOYSA-N	0	0	194.234	0.513	10	30		ACEERN
C=CCCn1ccc(=O)n(C)c1=O	641730884	347582833	/nfs/dbraw/zinc/58/28/33/347582833.db2.gz	QWWMQQHVRVIYFC-UHFFFAOYSA-N	0	0	180.207	0.123	10	30		ACEERN
CC#CC[C@H](CO)NCc1cocn1	641767669	347583458	/nfs/dbraw/zinc/58/34/58/347583458.db2.gz	OAPPUKOSXBAMOV-SECBINFHSA-N	0	0	194.234	0.539	10	30		ACEERN
CC#CC[C@@H](CO)NCc1cocn1	641767670	347583226	/nfs/dbraw/zinc/58/32/26/347583226.db2.gz	OAPPUKOSXBAMOV-VIFPVBQESA-N	0	0	194.234	0.539	10	30		ACEERN
C=CCCNC(=O)N1C[C@H]2C[C@@]2(O)C1	641834790	347585221	/nfs/dbraw/zinc/58/52/21/347585221.db2.gz	CQWKQORBJYFRFE-PSASIEDQSA-N	0	0	196.250	0.339	10	30		ACEERN
C=CCCNC(=O)N1C[C@@H]2C[C@]2(O)C1	641834809	347585763	/nfs/dbraw/zinc/58/57/63/347585763.db2.gz	CQWKQORBJYFRFE-WPRPVWTQSA-N	0	0	196.250	0.339	10	30		ACEERN
C=CCNC(=O)NCc1ccnn1C	642104474	347589472	/nfs/dbraw/zinc/58/94/72/347589472.db2.gz	HWJJZHMHEPFYIZ-UHFFFAOYSA-N	0	0	194.238	0.405	10	30		ACEERN
C=CCCCCn1ncn(C)c1=O	642250746	347591611	/nfs/dbraw/zinc/59/16/11/347591611.db2.gz	DKTZUAXBWSTMLC-UHFFFAOYSA-N	0	0	181.239	0.938	10	30		ACEERN
C=C(C)COCCc1cn[nH]n1	642367178	347594628	/nfs/dbraw/zinc/59/46/28/347594628.db2.gz	IZDCIZSZVFNPJM-UHFFFAOYSA-N	0	0	167.212	0.940	10	30		ACEERN
C=CCNC(=O)N(CC)[C@@H]1CCOC1	642936772	347605592	/nfs/dbraw/zinc/60/55/92/347605592.db2.gz	OYUKEOWIYSGTFN-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)N(CC)[C@H]1CCOC1	642936773	347605772	/nfs/dbraw/zinc/60/57/72/347605772.db2.gz	OYUKEOWIYSGTFN-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
CCS(=O)(=O)c1ccc(C#N)cn1	110300	351270889	/nfs/dbraw/zinc/27/08/89/351270889.db2.gz	XJPFTPJFKAIEKU-UHFFFAOYSA-N	0	0	196.231	0.747	10	30		ACEERN
Oc1ccc(/C=N/n2cncn2)cc1	248288	351274073	/nfs/dbraw/zinc/27/40/73/351274073.db2.gz	VCYZLGOMNUOJMA-VZUCSPMQSA-N	0	0	188.190	0.866	10	30		ACEERN
Oc1ccccc1/C=N/n1cncn1	248286	351274654	/nfs/dbraw/zinc/27/46/54/351274654.db2.gz	IPGGERJNJCRBOK-VZUCSPMQSA-N	0	0	188.190	0.866	10	30		ACEERN
COC1=C(C)C(=O)C[C@H]1O	402321	351278902	/nfs/dbraw/zinc/27/89/02/351278902.db2.gz	CPTFQWPRAWNXIE-ZCFIWIBFSA-N	0	0	142.154	0.241	10	30		ACEERN
COC1=C(C)C(=O)C[C@@H]1O	402320	351279066	/nfs/dbraw/zinc/27/90/66/351279066.db2.gz	CPTFQWPRAWNXIE-LURJTMIESA-N	0	0	142.154	0.241	10	30		ACEERN
O=C[C@H](O)c1ccc(O)c(O)c1	895798	351282380	/nfs/dbraw/zinc/28/23/80/351282380.db2.gz	YUGMCLJIWGEKCK-QMMMGPOBSA-N	0	0	168.148	0.330	10	30	endogenous,in-man	ACEERN
NC(=S)C1C=CC(=O)C=C1	2540612	351309942	/nfs/dbraw/zinc/30/99/42/351309942.db2.gz	DOCQBKMMNPJLOR-UHFFFAOYSA-N	0	0	153.206	0.782	10	30		ACEERN
OCCCC/C=N/O	4521589	351329884	/nfs/dbraw/zinc/32/98/84/351329884.db2.gz	YWEKQYZNCOGVBB-GQCTYLIASA-N	0	0	117.148	0.609	10	30		ACEERN
Oc1cccc(/C=N/n2cncn2)c1	4738499	351331977	/nfs/dbraw/zinc/33/19/77/351331977.db2.gz	ZSPPZRPEPPSVDW-VZUCSPMQSA-N	0	0	188.190	0.866	10	30		ACEERN
N#CC#CBr	5112465	351337823	/nfs/dbraw/zinc/33/78/23/351337823.db2.gz	NGGPAYDRGCXCBY-UHFFFAOYSA-N	0	0	129.944	0.866	10	30		ACEERN
CC#CC#N	5158078	351339454	/nfs/dbraw/zinc/33/94/54/351339454.db2.gz	WNXDCVVDPKHWMW-UHFFFAOYSA-N	0	0	65.075	0.533	10	30		ACEERN
O=C1C=CC1	5133322	351339625	/nfs/dbraw/zinc/33/96/25/351339625.db2.gz	DFLRGCFWSRELEL-UHFFFAOYSA-N	0	0	68.075	0.515	10	30		ACEERN
O=CC1C=CC=C1	5133089	351339915	/nfs/dbraw/zinc/33/99/15/351339915.db2.gz	KARVQDZQWAUTBO-UHFFFAOYSA-N	0	0	94.113	0.928	10	30		ACEERN
O=C1C=CCC1=O	5133312	351339982	/nfs/dbraw/zinc/33/99/82/351339982.db2.gz	WMNNFUMNTPIROQ-UHFFFAOYSA-N	0	0	96.085	0.085	10	30		ACEERN
CC(C)(O)C#CC#CC#CC(C)(C)O	5379385	351342363	/nfs/dbraw/zinc/34/23/63/351342363.db2.gz	DROQHZDMAMDQMY-UHFFFAOYSA-N	0	0	190.242	0.538	10	30		ACEERN
O=c1ccnc(SC[C@@H]2CO2)[nH]1	5595279	351345706	/nfs/dbraw/zinc/34/57/06/351345706.db2.gz	GNVYPADHQJRUCW-YFKPBYRVSA-N	0	0	184.220	0.673	10	30		ACEERN
CC#CCC(=O)OC	12363758	351364462	/nfs/dbraw/zinc/36/44/62/351364462.db2.gz	UMYFLLZNADNNSZ-UHFFFAOYSA-N	0	0	112.128	0.573	10	30		ACEERN
CC(C)[NH2+][C@H](CS)C(=O)[O-]	13472440	351369200	/nfs/dbraw/zinc/36/92/00/351369200.db2.gz	AIFYCUKWFYJXJO-RXMQYKEDSA-N	0	0	163.242	0.367	10	30		ACEERN
CC(C)=N/N=C1\NC(=O)[C@@H](C)S1	13658819	351370768	/nfs/dbraw/zinc/37/07/68/351370768.db2.gz	GERBDSYNZUNKSH-RXMQYKEDSA-N	0	0	185.252	0.990	10	30		ACEERN
C[C@@H](S)[C@H](C)CO	14589091	351374550	/nfs/dbraw/zinc/37/45/50/351374550.db2.gz	RFMHFOPFUZZBAD-RFZPGFLSSA-N	0	0	120.217	0.933	10	30		ACEERN
C#CC(C)(C)O/C=C/C(N)=O	17630655	351384276	/nfs/dbraw/zinc/38/42/76/351384276.db2.gz	LCYJKQVERQXTHG-AATRIKPKSA-N	0	0	153.181	0.414	10	30		ACEERN
CC(C)=N/N=C1\NC(=O)[C@H](C)S1	18118799	351385222	/nfs/dbraw/zinc/38/52/22/351385222.db2.gz	GERBDSYNZUNKSH-YFKPBYRVSA-N	0	0	185.252	0.990	10	30		ACEERN
C[C@@H](Oc1cccc(C#N)c1)C(N)=O	20297334	351404236	/nfs/dbraw/zinc/40/42/36/351404236.db2.gz	ZOLKACZPWGMKKC-SSDOTTSWSA-N	0	0	190.202	0.811	10	30		ACEERN
CC(C)=NOCCO	21983797	351409003	/nfs/dbraw/zinc/40/90/03/351409003.db2.gz	SJTCPULGRKWPDM-UHFFFAOYSA-N	0	0	117.148	0.391	10	30		ACEERN
C[C@@](N)(C#N)c1ccccn1	22222105	351413323	/nfs/dbraw/zinc/41/33/23/351413323.db2.gz	ZKORBTZBSYQUKO-MRVPVSSYSA-N	0	0	147.181	0.779	10	30		ACEERN
C[C@@H]1CN(C[C@@H]2CO2)CCO1	22211349	351413753	/nfs/dbraw/zinc/41/37/53/351413753.db2.gz	ZKRZHCYVIMIJKQ-HTQZYQBOSA-N	0	0	157.213	0.106	10	30		ACEERN
CC[C@@H](C=O)OC	34156130	351435711	/nfs/dbraw/zinc/43/57/11/351435711.db2.gz	CERVLVANLTVGSM-YFKPBYRVSA-N	0	0	102.133	0.610	10	30		ACEERN
CC[C@@H](C)[C@@H](N)C#N	34144002	351435767	/nfs/dbraw/zinc/43/57/67/351435767.db2.gz	WYCYTTXKDCBDRD-RITPCOANSA-N	0	0	112.176	0.883	10	30		ACEERN
O=C[C@@H]1CCCC12OCCO2	34310308	351438093	/nfs/dbraw/zinc/43/80/93/351438093.db2.gz	CLAHYLYHCVDQIG-ZETCQYMHSA-N	0	0	156.181	0.729	10	30		ACEERN
C[C@@H]1CCN[C@@H](C#N)C1	34380563	351438659	/nfs/dbraw/zinc/43/86/59/351438659.db2.gz	YDHDNRCXNGNUKM-RNFRBKRXSA-N	0	0	124.187	0.898	10	30		ACEERN
OCC#CCO[C@@H]1CCCCO1	34408263	351439841	/nfs/dbraw/zinc/43/98/41/351439841.db2.gz	USEMUTURTYPBIO-SECBINFHSA-N	0	0	170.208	0.525	10	30		ACEERN
OCC#CCO[C@H]1CCCCO1	34408264	351440050	/nfs/dbraw/zinc/44/00/50/351440050.db2.gz	USEMUTURTYPBIO-VIFPVBQESA-N	0	0	170.208	0.525	10	30		ACEERN
CC(C)(S)[C@H]([NH3+])CC(=O)[O-]	34477452	351441711	/nfs/dbraw/zinc/44/17/11/351441711.db2.gz	FHNSQNJUOKMHEF-SCSAIBSYSA-N	0	0	163.242	0.497	10	30		ACEERN
C[C@@H]1COCCN1C[C@@H]1CO1	35775763	351454123	/nfs/dbraw/zinc/45/41/23/351454123.db2.gz	FGEWBAMJXWVXOB-HTQZYQBOSA-N	0	0	157.213	0.106	10	30		ACEERN
C[C@@H]1CCCN(C(=O)C/C(N)=N/O)C1	36929677	351461213	/nfs/dbraw/zinc/46/12/13/351461213.db2.gz	ZOEBFNBIONHIJS-SSDOTTSWSA-N	0	0	199.254	0.381	10	30		ACEERN
C[C@@H]1C[C@H]1C(=O)NCC#N	37714204	351473172	/nfs/dbraw/zinc/47/31/72/351473172.db2.gz	GYTPECLLOALXHE-PHDIDXHHSA-N	0	0	138.170	0.282	10	30		ACEERN
C[C@@H]1CCCN1CC#N	37910721	351475430	/nfs/dbraw/zinc/47/54/30/351475430.db2.gz	KFKYAPHITBFAPH-SSDOTTSWSA-N	0	0	124.187	0.994	10	30		ACEERN
C[C@@H]1CCCN1C(=O)C/C(N)=N/O	37912445	351475773	/nfs/dbraw/zinc/47/57/73/351475773.db2.gz	MROMLGIVPQFLSH-ZCFIWIBFSA-N	0	0	185.227	0.134	10	30		ACEERN
OCC#Cc1ccco1	38250879	351480452	/nfs/dbraw/zinc/48/04/52/351480452.db2.gz	OTFWKDGMVFWJSU-UHFFFAOYSA-N	0	0	122.123	0.623	10	30		ACEERN
OCC#Cc1ccc2c(c1)OCO2	38292715	351480460	/nfs/dbraw/zinc/48/04/60/351480460.db2.gz	IDACMXRFNPOSPL-UHFFFAOYSA-N	0	0	176.171	0.759	10	30		ACEERN
CC#Cc1cncnc1	39052267	351486175	/nfs/dbraw/zinc/48/61/75/351486175.db2.gz	LMEHJKJEPRYEEB-UHFFFAOYSA-N	0	0	118.139	0.848	10	30		ACEERN
OCc1ccccc1/C=N\O	39062101	351486809	/nfs/dbraw/zinc/48/68/09/351486809.db2.gz	IYJNYYVRBZPQPR-UITAMQMPSA-N	0	0	151.165	0.987	10	30		ACEERN
O=C[C@@H]1CCN2C(=O)CC[C@H]12	39062473	351486849	/nfs/dbraw/zinc/48/68/49/351486849.db2.gz	QUNHXAQCYHKALK-NKWVEPMBSA-N	0	0	153.181	0.196	10	30		ACEERN
OCc1ccc(/C=N\O)cc1	39062131	351486886	/nfs/dbraw/zinc/48/68/86/351486886.db2.gz	DTMHHXCNEAGIRG-UITAMQMPSA-N	0	0	151.165	0.987	10	30		ACEERN
O=C[C@@H]1CCN2C(=O)CC[C@@H]12	39062465	351486906	/nfs/dbraw/zinc/48/69/06/351486906.db2.gz	QUNHXAQCYHKALK-BQBZGAKWSA-N	0	0	153.181	0.196	10	30		ACEERN
O=C[C@H]1CCN2C(=O)CC[C@@H]12	39062460	351487164	/nfs/dbraw/zinc/48/71/64/351487164.db2.gz	QUNHXAQCYHKALK-RQJHMYQMSA-N	0	0	153.181	0.196	10	30		ACEERN
C[C@@H]1CC(=O)C=CN1C	39073805	351487929	/nfs/dbraw/zinc/48/79/29/351487929.db2.gz	PHKPAXIFUVBUTI-ZCFIWIBFSA-N	0	0	125.171	0.793	10	30		ACEERN
C[C@@H]1CCN(CC#N)C1=O	39078384	351489124	/nfs/dbraw/zinc/48/91/24/351489124.db2.gz	UWPVYYMTFBCZFZ-ZCFIWIBFSA-N	0	0	138.170	0.378	10	30		ACEERN
CC[C@@H](C#N)[C@@H](O)N(C)C	39078962	351489609	/nfs/dbraw/zinc/48/96/09/351489609.db2.gz	FFFMBWISUQUJBY-NKWVEPMBSA-N	0	0	142.202	0.416	10	30		ACEERN
CC[C@@H](C#N)[C@H](O)N(C)C	39078958	351489625	/nfs/dbraw/zinc/48/96/25/351489625.db2.gz	FFFMBWISUQUJBY-BQBZGAKWSA-N	0	0	142.202	0.416	10	30		ACEERN
CCOc1ccc(N)c(C#N)n1	39089504	351490726	/nfs/dbraw/zinc/49/07/26/351490726.db2.gz	FODZHFBQKIYUQQ-UHFFFAOYSA-N	0	0	163.180	0.934	10	30	in-vitro	ACEERN
C[C@@H]1CN(CC#N)CCN1CC#N	39114138	351492511	/nfs/dbraw/zinc/49/25/11/351492511.db2.gz	FUEDQQHTMWITRL-SECBINFHSA-N	0	0	178.239	0.040	10	30		ACEERN
C[C@@H](S)C(=O)N1CCN(C)CC1	39115296	351493319	/nfs/dbraw/zinc/49/33/19/351493319.db2.gz	DAKBYHKEUCMJTA-SSDOTTSWSA-N	0	0	188.296	0.079	10	30		ACEERN
C[C@@H]1C[C@@](N)(C#N)CCO1	39118586	351493332	/nfs/dbraw/zinc/49/33/32/351493332.db2.gz	DOWFQVRQRQFOGU-RNFRBKRXSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1C[C@](N)(C#N)CCO1	39118582	351493518	/nfs/dbraw/zinc/49/35/18/351493518.db2.gz	DOWFQVRQRQFOGU-RQJHMYQMSA-N	0	0	140.186	0.406	10	30		ACEERN
SC[C@H]1O[C@@H]1CS	39132188	351494616	/nfs/dbraw/zinc/49/46/16/351494616.db2.gz	OBJBWZLPECUFNR-QWWZWVQMSA-N	0	0	136.241	0.613	10	30		ACEERN
SC[C@H]1O[C@H]1CS	39132185	351494782	/nfs/dbraw/zinc/49/47/82/351494782.db2.gz	OBJBWZLPECUFNR-ZXZARUISSA-N	0	0	136.241	0.613	10	30		ACEERN
N#C[C@H]1C=CC=N1	39698221	351504733	/nfs/dbraw/zinc/50/47/33/351504733.db2.gz	KQNAFGSKUKUMNA-RXMQYKEDSA-N	0	0	92.101	0.519	10	30		ACEERN
N#C[C@@H]1C=CC=N1	39698222	351504934	/nfs/dbraw/zinc/50/49/34/351504934.db2.gz	KQNAFGSKUKUMNA-YFKPBYRVSA-N	0	0	92.101	0.519	10	30		ACEERN
CCS(=O)(=O)NC(C)(C)C#N	40349759	351505642	/nfs/dbraw/zinc/50/56/42/351505642.db2.gz	BBVAUCUAHSVAFI-UHFFFAOYSA-N	0	0	176.241	0.228	10	30		ACEERN
CC[C@@H](C#N)N1CCCS1(=O)=O	40366134	351506313	/nfs/dbraw/zinc/50/63/13/351506313.db2.gz	JRSZBFDWESAHPB-ZETCQYMHSA-N	0	0	188.252	0.324	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)CCCC1=O	40365883	351506622	/nfs/dbraw/zinc/50/66/22/351506622.db2.gz	CNLYURZVIIUNQM-ZETCQYMHSA-N	0	0	180.207	0.828	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)CCC1=O	40365873	351506885	/nfs/dbraw/zinc/50/68/85/351506885.db2.gz	YINGSCLWYQRSTL-LURJTMIESA-N	0	0	166.180	0.438	10	30		ACEERN
CC[C@@H](C#N)N1C(=O)C=C(C)C1=O	40365869	351506917	/nfs/dbraw/zinc/50/69/17/351506917.db2.gz	NMZGEWNTZTVDBQ-ZETCQYMHSA-N	0	0	178.191	0.604	10	30		ACEERN
N#CCN1CCCSCC1	42443864	351523101	/nfs/dbraw/zinc/52/31/01/351523101.db2.gz	QGZDQLQAQIHMNM-UHFFFAOYSA-N	0	0	156.254	0.949	10	30		ACEERN
C[C@@H](Sc1ncccn1)/C(N)=N/O	43517195	351529751	/nfs/dbraw/zinc/52/97/51/351529751.db2.gz	SOCISNQTEWVZQK-RXMQYKEDSA-N	0	0	198.251	0.704	10	30		ACEERN
CCS[C@H](C)/C(N)=N/O	43517216	351529895	/nfs/dbraw/zinc/52/98/95/351529895.db2.gz	YPRRRIPIJXZJKX-SCSAIBSYSA-N	0	0	148.231	0.874	10	30		ACEERN
CC[C@@H](C#N)N1CCC(=O)CC1	43542450	351530622	/nfs/dbraw/zinc/53/06/22/351530622.db2.gz	OBXHPEPJROUUAV-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
CC[C@@H](C#N)NCCOC	43539070	351530657	/nfs/dbraw/zinc/53/06/57/351530657.db2.gz	AJRHOEFAZFJFJI-ZETCQYMHSA-N	0	0	142.202	0.525	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@@H]1C(N)=O	43556185	351530825	/nfs/dbraw/zinc/53/08/25/351530825.db2.gz	MKNQROQLEDVIPX-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
CC[C@@H](C#N)N1CCC(CO)CC1	43556208	351530839	/nfs/dbraw/zinc/53/08/39/351530839.db2.gz	HXFLFCAJSXSBDD-JTQLQIEISA-N	0	0	182.267	0.993	10	30		ACEERN
CC[C@@H](/C(N)=N/O)n1nc(C)nc1C	43540737	351531226	/nfs/dbraw/zinc/53/12/26/351531226.db2.gz	ZMHWYBHGPRJHCK-ZETCQYMHSA-N	0	0	197.242	0.592	10	30		ACEERN
OCC#Cc1ccc(CO)s1	43682931	351532940	/nfs/dbraw/zinc/53/29/40/351532940.db2.gz	VWDLXEFCBVPBJK-UHFFFAOYSA-N	0	0	168.217	0.584	10	30		ACEERN
OCCC#Cc1ccsc1CO	43682935	351533214	/nfs/dbraw/zinc/53/32/14/351533214.db2.gz	QRSLTPMIDKSUTC-UHFFFAOYSA-N	0	0	182.244	0.974	10	30		ACEERN
C[C@@H]1CN(CC=O)C[C@@H](C)O1	43803186	351534515	/nfs/dbraw/zinc/53/45/15/351534515.db2.gz	BQKXJLYYPRQLTQ-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
CC(C)C(=O)N[C@H](C)C#N	44362186	351537822	/nfs/dbraw/zinc/53/78/22/351537822.db2.gz	UPZZZLLGCFAGGX-ZCFIWIBFSA-N	0	0	140.186	0.671	10	30		ACEERN
CC[C@@H](C)[C@H]([NH2+]CCC#N)C(=O)[O-]	48544806	351547485	/nfs/dbraw/zinc/54/74/85/351547485.db2.gz	SYLKPFKVJHIHES-SFYZADRCSA-N	0	0	184.239	0.989	10	30		ACEERN
CC[C@@H](C)[C@@H]([NH2+]CCC#N)C(=O)[O-]	48544810	351547542	/nfs/dbraw/zinc/54/75/42/351547542.db2.gz	SYLKPFKVJHIHES-HTQZYQBOSA-N	0	0	184.239	0.989	10	30		ACEERN
N#CCCCN1CCS(=O)CC1	49691679	351548544	/nfs/dbraw/zinc/54/85/44/351548544.db2.gz	HJNFRCVFEZDVDP-UHFFFAOYSA-N	0	0	186.280	0.354	10	30		ACEERN
O=C[C@H](O)Cc1ccc(F)cc1	50161292	351552141	/nfs/dbraw/zinc/55/21/41/351552141.db2.gz	CIHWBKWTSRTDCI-SECBINFHSA-N	0	0	168.167	0.928	10	30		ACEERN
C[C@@](N)(C#N)COC1CCC1	50521427	351554376	/nfs/dbraw/zinc/55/43/76/351554376.db2.gz	WSFXTMGFJKNNIR-MRVPVSSYSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@@H]1CCCCO1	50963419	351555094	/nfs/dbraw/zinc/55/50/94/351555094.db2.gz	GXOLZWGJQXGPTA-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CCCCO1	50963411	351555403	/nfs/dbraw/zinc/55/54/03/351555403.db2.gz	HUTGKBWCDPCVTJ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1CCCCO1	50963417	351555681	/nfs/dbraw/zinc/55/56/81/351555681.db2.gz	GXOLZWGJQXGPTA-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CCCCO1	50963409	351555740	/nfs/dbraw/zinc/55/57/40/351555740.db2.gz	HUTGKBWCDPCVTJ-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@H]1CCCCO1	50963423	351555755	/nfs/dbraw/zinc/55/57/55/351555755.db2.gz	GXOLZWGJQXGPTA-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
CC#CCn1ccnc1CO	51664503	351558358	/nfs/dbraw/zinc/55/83/58/351558358.db2.gz	SMVCNCPMCIOWCW-UHFFFAOYSA-N	0	0	150.181	0.399	10	30		ACEERN
C[C@@H]1C[C@H]1NCC#N	52287745	351565681	/nfs/dbraw/zinc/56/56/81/351565681.db2.gz	DWECMYKGPIDLJS-PHDIDXHHSA-N	0	0	110.160	0.508	10	30		ACEERN
C[C@@H]1C[C@@H]1NCC#N	52287739	351565841	/nfs/dbraw/zinc/56/58/41/351565841.db2.gz	DWECMYKGPIDLJS-RITPCOANSA-N	0	0	110.160	0.508	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)CC#N	52290204	351566800	/nfs/dbraw/zinc/56/68/00/351566800.db2.gz	SOFJPQGTXQZZOO-RITPCOANSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)CC#N	52290209	351566854	/nfs/dbraw/zinc/56/68/54/351566854.db2.gz	SOFJPQGTXQZZOO-PHDIDXHHSA-N	0	0	138.170	0.425	10	30		ACEERN
CC(C)(N[C@@H]1CCC[C@H]1C#N)C(N)=O	54826191	351576144	/nfs/dbraw/zinc/57/61/44/351576144.db2.gz	JUQHGOKSSHTMFJ-JGVFFNPUSA-N	0	0	195.266	0.532	10	30		ACEERN
CC(C)(N[C@H]1CCC[C@H]1C#N)C(N)=O	54826192	351576513	/nfs/dbraw/zinc/57/65/13/351576513.db2.gz	JUQHGOKSSHTMFJ-YUMQZZPRSA-N	0	0	195.266	0.532	10	30		ACEERN
CC(C)(N[C@H]1CCC[C@@H]1C#N)C(N)=O	54826190	351576546	/nfs/dbraw/zinc/57/65/46/351576546.db2.gz	JUQHGOKSSHTMFJ-SFYZADRCSA-N	0	0	195.266	0.532	10	30		ACEERN
CC(C)(N[C@@H]1CCC[C@@H]1C#N)C(N)=O	54826189	351576686	/nfs/dbraw/zinc/57/66/86/351576686.db2.gz	JUQHGOKSSHTMFJ-HTQZYQBOSA-N	0	0	195.266	0.532	10	30		ACEERN
CSCC(=O)Nc1nc[nH]n1	57362762	351578250	/nfs/dbraw/zinc/57/82/50/351578250.db2.gz	JNCLRFXHYHTXSS-UHFFFAOYSA-N	0	0	172.213	0.756	10	30		ACEERN
CC(C)CCS(=O)(=O)CC#N	58254987	351580001	/nfs/dbraw/zinc/58/00/01/351580001.db2.gz	JZISTIKYRCTLIA-UHFFFAOYSA-N	0	0	175.253	0.971	10	30		ACEERN
C=CCCC(=O)N1CCNC(=O)CC1	61559204	351582851	/nfs/dbraw/zinc/58/28/51/351582851.db2.gz	AXDMERFFTAPWHV-UHFFFAOYSA-N	0	0	196.250	0.301	10	30		ACEERN
C=CCCC(=O)N1CC[C@@H](O)C1	61706515	351583766	/nfs/dbraw/zinc/58/37/66/351583766.db2.gz	FJAHMWNZXCEYAV-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
CN(CCO)c1cccc(C#N)c1	61954482	351585263	/nfs/dbraw/zinc/58/52/63/351585263.db2.gz	MCZILBVOPBHNCD-UHFFFAOYSA-N	0	0	176.219	0.987	10	30		ACEERN
CC[C@@H](C)N[C@@]1(C#N)CCN(C)C1	61991118	351586204	/nfs/dbraw/zinc/58/62/04/351586204.db2.gz	NOEHTQRTCGRJLQ-NXEZZACHSA-N	0	0	181.283	0.972	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@@H]1CCCOC1	62235346	351586301	/nfs/dbraw/zinc/58/63/01/351586301.db2.gz	BJKWCDXHYGJKHV-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@H]1CCCOC1	62235344	351586445	/nfs/dbraw/zinc/58/64/45/351586445.db2.gz	BJKWCDXHYGJKHV-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
O=S1(=O)CC[C@H](CCS)C1	64873925	351591591	/nfs/dbraw/zinc/59/15/91/351591591.db2.gz	BOYDZQAIPKHHSX-LURJTMIESA-N	0	0	180.294	0.741	10	30		ACEERN
CC(O)=C(C)C=O	67738758	351594025	/nfs/dbraw/zinc/59/40/25/351594025.db2.gz	KNTLTMLEQPLVDA-SCSAIBSYSA-N	0	0	100.117	0.410	10	30		ACEERN
OCC#Cc1ccoc1	68978131	351596081	/nfs/dbraw/zinc/59/60/81/351596081.db2.gz	RBRVDYPUVVPDDK-UHFFFAOYSA-N	0	0	122.123	0.623	10	30		ACEERN
C#CCNc1ccc(=O)n(CC)c1	68990853	351596827	/nfs/dbraw/zinc/59/68/27/351596827.db2.gz	RUBDEIKHQUSUFD-UHFFFAOYSA-N	0	0	176.219	0.913	10	30		ACEERN
C[C@@H](C#N)CN(C)[C@@H]1CCOC1	69622552	351597627	/nfs/dbraw/zinc/59/76/27/351597627.db2.gz	LKAZSFXTBADZPY-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H](C#N)CN(C)[C@@H]1CCOC1	69622547	351596926	/nfs/dbraw/zinc/59/69/26/351596926.db2.gz	LKAZSFXTBADZPY-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
CCN(CC#N)[C@H]1CCOC1	69622578	351597564	/nfs/dbraw/zinc/59/75/64/351597564.db2.gz	LWRTWTMCFLEKDL-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
CCN(CC#N)[C@@H]1CCOC1	69622575	351597727	/nfs/dbraw/zinc/59/77/27/351597727.db2.gz	LWRTWTMCFLEKDL-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CCCNc1nccnc1C#N	69791004	351599843	/nfs/dbraw/zinc/59/98/43/351599843.db2.gz	UYDQCMRGOHHCPI-UHFFFAOYSA-N	0	0	172.191	0.783	10	30		ACEERN
C#CCCNc1nccn(C)c1=O	69790778	351599572	/nfs/dbraw/zinc/59/95/72/351599572.db2.gz	QRAYNBPDRHAUQV-UHFFFAOYSA-N	0	0	177.207	0.216	10	30		ACEERN
C#CCCNc1cccnn1	69790823	351599681	/nfs/dbraw/zinc/59/96/81/351599681.db2.gz	QZQQJBYMURITIS-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C#CCCNC(=O)c1ccc(F)nc1	69790922	351599709	/nfs/dbraw/zinc/59/97/09/351599709.db2.gz	QUMBZPSVAVIXSN-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C#CCCNc1ncnc2nc[nH]c12	69790836	351599711	/nfs/dbraw/zinc/59/97/11/351599711.db2.gz	NVQPWEHOQCXBEP-UHFFFAOYSA-N	0	0	187.206	0.788	10	30		ACEERN
C#CCCNc1ncc([N+](=O)[O-])cn1	69791011	351599785	/nfs/dbraw/zinc/59/97/85/351599785.db2.gz	UEOPRRUKFUKGHJ-UHFFFAOYSA-N	0	0	192.178	0.820	10	30		ACEERN
C#CCCNc1ccncn1	69791010	351599927	/nfs/dbraw/zinc/59/99/27/351599927.db2.gz	MNFANLSWHUFVTL-UHFFFAOYSA-N	0	0	147.181	0.912	10	30		ACEERN
C#CCCNc1ccnc(C(N)=O)c1	69790954	351599943	/nfs/dbraw/zinc/59/99/43/351599943.db2.gz	BEMICRFGFKCFBE-UHFFFAOYSA-N	0	0	189.218	0.616	10	30		ACEERN
C#CCCNC(=O)c1ccnc(F)c1	69790925	351600050	/nfs/dbraw/zinc/60/00/50/351600050.db2.gz	RWOBJTTWCGKDFS-UHFFFAOYSA-N	0	0	192.193	0.974	10	30		ACEERN
C#CCCNc1c([N+](=O)[O-])ncn1C	69790953	351600058	/nfs/dbraw/zinc/60/00/58/351600058.db2.gz	NOCZDWAQHQJAHO-UHFFFAOYSA-N	0	0	194.194	0.764	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1CCCS1	69982253	351601667	/nfs/dbraw/zinc/60/16/67/351601667.db2.gz	HLIKSABJIOARFV-SSDOTTSWSA-N	0	0	184.264	0.864	10	30		ACEERN
C=CCNC(=O)c1ccnn1C	70232862	351602720	/nfs/dbraw/zinc/60/27/20/351602720.db2.gz	BMNCBXHVAGZWDD-UHFFFAOYSA-N	0	0	165.196	0.336	10	30		ACEERN
N#C[C@@H](NC(=O)c1ccn[nH]1)C1CC1	70650650	351604804	/nfs/dbraw/zinc/60/48/04/351604804.db2.gz	CGKJRGRGIDGCIY-MRVPVSSYSA-N	0	0	190.206	0.442	10	30		ACEERN
N#C[C@H](NC(=O)c1ccn[nH]1)C1CC1	70650649	351604998	/nfs/dbraw/zinc/60/49/98/351604998.db2.gz	CGKJRGRGIDGCIY-QMMMGPOBSA-N	0	0	190.206	0.442	10	30		ACEERN
C[C@H](CC#N)NCc1nccn1C	70853555	351607791	/nfs/dbraw/zinc/60/77/91/351607791.db2.gz	WTGWHKJKKHBTNF-MRVPVSSYSA-N	0	0	178.239	0.812	10	30		ACEERN
S[C@@H]1CCOC1	70962682	351607963	/nfs/dbraw/zinc/60/79/63/351607963.db2.gz	YBOQHGVVMRFVDJ-SCSAIBSYSA-N	0	0	104.174	0.705	10	30	in-vitro	ACEERN
Cn1ccnc1CNCCCC#N	70853364	351608263	/nfs/dbraw/zinc/60/82/63/351608263.db2.gz	YEVZXGQQXKPILI-UHFFFAOYSA-N	0	0	178.239	0.813	10	30		ACEERN
C[C@@H](CC#N)NCc1nccn1C	70853548	351608406	/nfs/dbraw/zinc/60/84/06/351608406.db2.gz	WTGWHKJKKHBTNF-QMMMGPOBSA-N	0	0	178.239	0.812	10	30		ACEERN
Cn1ccnc1CNCC#N	70853388	351608545	/nfs/dbraw/zinc/60/85/45/351608545.db2.gz	YBLYCJBBQTUXIZ-UHFFFAOYSA-N	0	0	150.185	0.033	10	30		ACEERN
CC[C@@H](C#N)N(C)C(C)=O	77260255	351625938	/nfs/dbraw/zinc/62/59/38/351625938.db2.gz	AFTNVZZTKHYZHV-ZETCQYMHSA-N	0	0	140.186	0.767	10	30		ACEERN
C=CCNC(=O)c1cccn1C	82267506	351634996	/nfs/dbraw/zinc/63/49/96/351634996.db2.gz	BUJUEPVVGUDVQU-UHFFFAOYSA-N	0	0	164.208	0.941	10	30		ACEERN
C=CCNC(=O)[C@H]1CCCOC1	82299372	351635209	/nfs/dbraw/zinc/63/52/09/351635209.db2.gz	AXBFVPNSOMKLBG-QMMMGPOBSA-N	0	0	169.224	0.715	10	30		ACEERN
C=CCNC(=O)c1n[nH]c(C)c1C	82299257	351635276	/nfs/dbraw/zinc/63/52/76/351635276.db2.gz	IRRMWEDTIJSTEF-UHFFFAOYSA-N	0	0	179.223	0.942	10	30		ACEERN
Cc1cc(C(=O)N[C@@H](C)C#N)no1	82303833	351635922	/nfs/dbraw/zinc/63/59/22/351635922.db2.gz	FTEIOQKUYUIXMB-YFKPBYRVSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1cc(C(=O)N[C@H](C)C#N)no1	82303834	351636019	/nfs/dbraw/zinc/63/60/19/351636019.db2.gz	FTEIOQKUYUIXMB-RXMQYKEDSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1ncccc1C(=O)N(C)CC#N	82605240	351640124	/nfs/dbraw/zinc/64/01/24/351640124.db2.gz	FLBHWCDORYNWKP-UHFFFAOYSA-N	0	0	189.218	0.986	10	30		ACEERN
N#CCC(=O)NC[C@@H]1CCCC[C@@H]1O	82997285	351643212	/nfs/dbraw/zinc/64/32/12/351643212.db2.gz	UYLCZXDDOYSSEK-IUCAKERBSA-N	0	0	196.250	0.567	10	30		ACEERN
C[C@@H]1C(=O)N(CCC#N)C(=O)[C@H]1C	86016836	351654641	/nfs/dbraw/zinc/65/46/41/351654641.db2.gz	HFWFKITVCIEWJK-BQBZGAKWSA-N	0	0	180.207	0.541	10	30		ACEERN
C=CCNC(=O)c1csnn1	86485844	351654920	/nfs/dbraw/zinc/65/49/20/351654920.db2.gz	BFWAAMYTOCBXIH-UHFFFAOYSA-N	0	0	169.209	0.454	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1CCO[C@@H]1C	86757581	351655851	/nfs/dbraw/zinc/65/58/51/351655851.db2.gz	CFMYMLDWYNENJP-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C=C(C)CN1CCO[C@@H](CO)C1	86831683	351655979	/nfs/dbraw/zinc/65/59/79/351655979.db2.gz	BYLMLDRUJGMROK-SECBINFHSA-N	0	0	171.240	0.256	10	30		ACEERN
C=C(C)CN1CCO[C@H](CO)C1	86831682	351656001	/nfs/dbraw/zinc/65/60/01/351656001.db2.gz	BYLMLDRUJGMROK-VIFPVBQESA-N	0	0	171.240	0.256	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CCO[C@H]1C	86757587	351656214	/nfs/dbraw/zinc/65/62/14/351656214.db2.gz	CFMYMLDWYNENJP-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CCN(CC#N)C(=O)[C@H]1CCO[C@@H]1C	86757583	351656280	/nfs/dbraw/zinc/65/62/80/351656280.db2.gz	CFMYMLDWYNENJP-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@@]1(C)CCCO1	87230083	351658423	/nfs/dbraw/zinc/65/84/23/351658423.db2.gz	NDXLMSLHWPIPLK-PSASIEDQSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@H](CC#N)NC(=O)[C@]1(C)CCCO1	87230081	351658362	/nfs/dbraw/zinc/65/83/62/351658362.db2.gz	NDXLMSLHWPIPLK-SCZZXKLOSA-N	0	0	196.250	0.974	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@]1(C)CCCO1	87230068	351658386	/nfs/dbraw/zinc/65/83/86/351658386.db2.gz	CSJNPTNVVLYGAI-WPRPVWTQSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@@]1(C)CCCO1	87230082	351658433	/nfs/dbraw/zinc/65/84/33/351658433.db2.gz	NDXLMSLHWPIPLK-WCBMZHEXSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CCNC(=O)[C@@]1(C)CCCO1	87230378	351658470	/nfs/dbraw/zinc/65/84/70/351658470.db2.gz	BOVIYWCMIJRSOR-SECBINFHSA-N	0	0	169.224	0.858	10	30		ACEERN
C=CCNC(=O)[C@]1(C)CCCO1	87230379	351658515	/nfs/dbraw/zinc/65/85/15/351658515.db2.gz	BOVIYWCMIJRSOR-VIFPVBQESA-N	0	0	169.224	0.858	10	30		ACEERN
CCN(CC#N)C(=O)[C@@]1(C)CCCO1	87230075	351658525	/nfs/dbraw/zinc/65/85/25/351658525.db2.gz	IFVTTXROXSASCU-SNVBAGLBSA-N	0	0	196.250	0.928	10	30		ACEERN
CN(CC#N)C(=O)C[C@H]1CCCCO1	87263053	351658620	/nfs/dbraw/zinc/65/86/20/351658620.db2.gz	ANJJRDHVGQQYLA-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)[C@]1(C)CCCO1	87230077	351658646	/nfs/dbraw/zinc/65/86/46/351658646.db2.gz	QOTLCXRLDKCYKC-SCZZXKLOSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@@]1(C)CCCO1	87230091	351658711	/nfs/dbraw/zinc/65/87/11/351658711.db2.gz	ODETUBSQMSOXRR-WCBMZHEXSA-N	0	0	196.250	0.831	10	30		ACEERN
CCN(CC#N)C(=O)[C@]1(C)CCCO1	87230074	351658733	/nfs/dbraw/zinc/65/87/33/351658733.db2.gz	IFVTTXROXSASCU-JTQLQIEISA-N	0	0	196.250	0.928	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@]1(C)CCCO1	87230071	351658764	/nfs/dbraw/zinc/65/87/64/351658764.db2.gz	CSJNPTNVVLYGAI-PSASIEDQSA-N	0	0	196.250	0.974	10	30		ACEERN
CN(CC#N)C(=O)C[C@@H]1CCCCO1	87263052	351658785	/nfs/dbraw/zinc/65/87/85/351658785.db2.gz	ANJJRDHVGQQYLA-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@]1(C)CCCO1	87230064	351658813	/nfs/dbraw/zinc/65/88/13/351658813.db2.gz	RMAYWZOUFBNZGO-CBAPKCEASA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](C#N)CNC(=O)[C@]1(C)CCCO1	87230089	351658875	/nfs/dbraw/zinc/65/88/75/351658875.db2.gz	ODETUBSQMSOXRR-WPRPVWTQSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(CCC#N)C(=O)[C@@]1(C)CCCO1	87230058	351658920	/nfs/dbraw/zinc/65/89/20/351658920.db2.gz	GGNRITZOWJMKQS-SNVBAGLBSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@]1(C)CCCO1	87230088	351658949	/nfs/dbraw/zinc/65/89/49/351658949.db2.gz	ODETUBSQMSOXRR-SCZZXKLOSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@H](C#N)CNC(=O)[C@@]1(C)CCCO1	87230090	351658954	/nfs/dbraw/zinc/65/89/54/351658954.db2.gz	ODETUBSQMSOXRR-PSASIEDQSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@]1(C)CCCO1	87230070	351658994	/nfs/dbraw/zinc/65/89/94/351658994.db2.gz	CSJNPTNVVLYGAI-WCBMZHEXSA-N	0	0	196.250	0.974	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@]1(C)CCCO1	87230076	351659148	/nfs/dbraw/zinc/65/91/48/351659148.db2.gz	QOTLCXRLDKCYKC-WPRPVWTQSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)[C@@]1(C)CCCO1	87230078	351659162	/nfs/dbraw/zinc/65/91/62/351659162.db2.gz	QOTLCXRLDKCYKC-WCBMZHEXSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@]1(C)CCCO1	87230066	351659236	/nfs/dbraw/zinc/65/92/36/351659236.db2.gz	RMAYWZOUFBNZGO-IONNQARKSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@@H](CC#N)NC(=O)[C@]1(C)CCCO1	87230080	351659241	/nfs/dbraw/zinc/65/92/41/351659241.db2.gz	NDXLMSLHWPIPLK-WPRPVWTQSA-N	0	0	196.250	0.974	10	30		ACEERN
N#C[C@H]1CN(CCCF)CCO1	88025272	351660564	/nfs/dbraw/zinc/66/05/64/351660564.db2.gz	CZLIDRZLEZKYMZ-QMMMGPOBSA-N	0	0	172.203	0.570	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)N(C)CC#N)O1	87920774	351660624	/nfs/dbraw/zinc/66/06/24/351660624.db2.gz	XSSFGIOQPGUKMZ-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)N(C)CCC#N)O1	87917825	351660726	/nfs/dbraw/zinc/66/07/26/351660726.db2.gz	WMUYFVZPHFQIJQ-RKDXNWHRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)N(C)CC#N)O1	87920777	351660875	/nfs/dbraw/zinc/66/08/75/351660875.db2.gz	XSSFGIOQPGUKMZ-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)N(C)CCC#N)O1	87917828	351660946	/nfs/dbraw/zinc/66/09/46/351660946.db2.gz	WMUYFVZPHFQIJQ-IUCAKERBSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)N(C)CCC#N)O1	87917827	351661021	/nfs/dbraw/zinc/66/10/21/351661021.db2.gz	WMUYFVZPHFQIJQ-BDAKNGLRSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)N(C)CC#N)O1	87920776	351661199	/nfs/dbraw/zinc/66/11/99/351661199.db2.gz	XSSFGIOQPGUKMZ-SFYZADRCSA-N	0	0	182.223	0.536	10	30		ACEERN
COC(=O)[C@@H]1CCN(CC#N)C1	88300486	351662120	/nfs/dbraw/zinc/66/21/20/351662120.db2.gz	BLUVTKFIQXHQDU-SSDOTTSWSA-N	0	0	168.196	0.005	10	30		ACEERN
COC(=O)[C@H]1CCN(CC#N)C1	88300488	351662158	/nfs/dbraw/zinc/66/21/58/351662158.db2.gz	BLUVTKFIQXHQDU-ZETCQYMHSA-N	0	0	168.196	0.005	10	30		ACEERN
CN(C(=O)C(C)(C)C#N)[C@@H]1CCOC1	96810614	351684251	/nfs/dbraw/zinc/68/42/51/351684251.db2.gz	RLCLAACUQZUOJG-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CN(C(=O)C(C)(C)C#N)[C@H]1CCOC1	96810617	351684711	/nfs/dbraw/zinc/68/47/11/351684711.db2.gz	RLCLAACUQZUOJG-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
CCO[C@@H]1C=CN(C(=O)C#N)CC1	100242164	351693108	/nfs/dbraw/zinc/69/31/08/351693108.db2.gz	DTVUDWXPGDMXDJ-MRVPVSSYSA-N	0	0	180.207	0.661	10	30		ACEERN
C[C@@H]1CC(=O)N(CCC#N)C1=O	103974574	351709010	/nfs/dbraw/zinc/70/90/10/351709010.db2.gz	HUCZNIRTYISTMZ-ZCFIWIBFSA-N	0	0	166.180	0.295	10	30		ACEERN
O=C[C@H]1CC[C@@H](CO)C1	113085470	351722724	/nfs/dbraw/zinc/72/27/24/351722724.db2.gz	DPRSHVKDHISHIX-NKWVEPMBSA-N	0	0	128.171	0.594	10	30		ACEERN
O=C[C@@H]1CC[C@H](CO)C1	113085475	351722732	/nfs/dbraw/zinc/72/27/32/351722732.db2.gz	DPRSHVKDHISHIX-RQJHMYQMSA-N	0	0	128.171	0.594	10	30		ACEERN
O=C[C@@H]1CC[C@@H](CO)C1	113085474	351722881	/nfs/dbraw/zinc/72/28/81/351722881.db2.gz	DPRSHVKDHISHIX-RNFRBKRXSA-N	0	0	128.171	0.594	10	30		ACEERN
COC(=O)[C@@H]1CCCN(CC#N)C1	112336467	351722890	/nfs/dbraw/zinc/72/28/90/351722890.db2.gz	QQFXCUFQEZSRGP-MRVPVSSYSA-N	0	0	182.223	0.395	10	30		ACEERN
O=C[C@H]1CC[C@H](CO)C1	113085472	351723089	/nfs/dbraw/zinc/72/30/89/351723089.db2.gz	DPRSHVKDHISHIX-BQBZGAKWSA-N	0	0	128.171	0.594	10	30		ACEERN
CC(C)(O)C#Cc1cnccn1	114488961	351724450	/nfs/dbraw/zinc/72/44/50/351724450.db2.gz	VSRIFYUYVHWUKK-UHFFFAOYSA-N	0	0	162.192	0.599	10	30		ACEERN
C[C@@H]1C(=O)N(CCC#N)C(=O)[C@@H]1C	117871431	351725523	/nfs/dbraw/zinc/72/55/23/351725523.db2.gz	HFWFKITVCIEWJK-KNVOCYPGSA-N	0	0	180.207	0.541	10	30		ACEERN
C[C@H]1C(=O)N(CCC#N)C(=O)[C@@H]1C	117871433	351726002	/nfs/dbraw/zinc/72/60/02/351726002.db2.gz	HFWFKITVCIEWJK-RNFRBKRXSA-N	0	0	180.207	0.541	10	30		ACEERN
C=CCNC(=O)N1CCN(C)CC1	118255955	351726847	/nfs/dbraw/zinc/72/68/47/351726847.db2.gz	KOELHWJXGRJGEP-UHFFFAOYSA-N	0	0	183.255	0.129	10	30		ACEERN
CNC(=O)N[C@H]1CCC[C@@H]1C#N	125187095	351729329	/nfs/dbraw/zinc/72/93/29/351729329.db2.gz	CNUTYRHKKCIGQJ-RQJHMYQMSA-N	0	0	167.212	0.608	10	30		ACEERN
CNC(=O)N[C@H]1CCC[C@H]1C#N	125187483	351729354	/nfs/dbraw/zinc/72/93/54/351729354.db2.gz	CNUTYRHKKCIGQJ-BQBZGAKWSA-N	0	0	167.212	0.608	10	30		ACEERN
CNC(=O)N[C@@H]1CCC[C@H]1C#N	125187260	351729978	/nfs/dbraw/zinc/72/99/78/351729978.db2.gz	CNUTYRHKKCIGQJ-NKWVEPMBSA-N	0	0	167.212	0.608	10	30		ACEERN
CNC(=O)N[C@@H]1CCC[C@@H]1C#N	125186922	351730161	/nfs/dbraw/zinc/73/01/61/351730161.db2.gz	CNUTYRHKKCIGQJ-RNFRBKRXSA-N	0	0	167.212	0.608	10	30		ACEERN
C=CCN(C)C(=O)NC1CC1	127610097	351732646	/nfs/dbraw/zinc/73/26/46/351732646.db2.gz	DJCVWJOAWIAKOK-UHFFFAOYSA-N	0	0	154.213	0.976	10	30		ACEERN
CC#CCn1ccsc1=O	127377371	351733315	/nfs/dbraw/zinc/73/33/15/351733315.db2.gz	DXHVDWZQJUNCTR-UHFFFAOYSA-N	0	0	153.206	0.933	10	30		ACEERN
COC(=O)C#Cc1ccncc1C	135336858	351739261	/nfs/dbraw/zinc/73/92/61/351739261.db2.gz	MXUPGNLYKBHCER-UHFFFAOYSA-N	0	0	175.187	0.915	10	30		ACEERN
CCn1ccnc1CC#CC(=O)OC	135337374	351739403	/nfs/dbraw/zinc/73/94/03/351739403.db2.gz	ZBRHVFCTWKQZET-UHFFFAOYSA-N	0	0	192.218	0.622	10	30		ACEERN
C#CC(=O)NCCC#CC	135335449	351739470	/nfs/dbraw/zinc/73/94/70/351739470.db2.gz	GIPXKGWSXKVOCN-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
C#CC(=O)Nc1ccc(Cl)nn1	135339026	351739479	/nfs/dbraw/zinc/73/94/79/351739479.db2.gz	OPXAPHYWRFVYSJ-UHFFFAOYSA-N	0	0	181.582	0.702	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1ncc[nH]1	135338852	351739502	/nfs/dbraw/zinc/73/95/02/351739502.db2.gz	WWYGWUKYZZVHKT-LURJTMIESA-N	0	0	163.180	0.220	10	30		ACEERN
CCOC(=O)C#Cc1cn[nH]c1	135335976	351739559	/nfs/dbraw/zinc/73/95/59/351739559.db2.gz	ILXXBASNKOMISM-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
C#CC(=O)NCCC=C	135338523	351739608	/nfs/dbraw/zinc/73/96/08/351739608.db2.gz	MCQPONJBWPRDAX-UHFFFAOYSA-N	0	0	123.155	0.312	10	30		ACEERN
C#CC(=O)Nc1cccc(N)c1	135338926	351739623	/nfs/dbraw/zinc/73/96/23/351739623.db2.gz	DVLORFXXINEWRF-UHFFFAOYSA-N	0	0	160.176	0.841	10	30		ACEERN
CCOC(=O)C#Cc1cnn(C)c1	135336001	351739628	/nfs/dbraw/zinc/73/96/28/351739628.db2.gz	OXROMCFBSDEUMR-UHFFFAOYSA-N	0	0	178.191	0.335	10	30		ACEERN
Cc1ccncc1/C=N/NC(N)=S	135556045	351740744	/nfs/dbraw/zinc/74/07/44/351740744.db2.gz	ZZLLBONIFCANMB-VZUCSPMQSA-N	0	0	194.263	0.557	10	30		ACEERN
CC(=O)Nc1cccc(C(=O)NO)c1	136430964	351741452	/nfs/dbraw/zinc/74/14/52/351741452.db2.gz	HKRUXCKYVNDWMC-UHFFFAOYSA-N	0	0	194.190	0.764	10	30		ACEERN
C=C(C)C(=O)OC1COCOC1	138332653	351742811	/nfs/dbraw/zinc/74/28/11/351742811.db2.gz	MKWLYHVMTQWQHI-UHFFFAOYSA-N	0	0	172.180	0.479	10	30		ACEERN
CCC(CO)(CO)CS	139517142	351744611	/nfs/dbraw/zinc/74/46/11/351744611.db2.gz	MFDLGGHTCMGAFW-UHFFFAOYSA-N	0	0	150.243	0.297	10	30		ACEERN
C#CCO[C@H]1CCOC1	141066635	351744940	/nfs/dbraw/zinc/74/49/40/351744940.db2.gz	VQOMGCFFCASDHO-ZETCQYMHSA-N	0	0	126.155	0.425	10	30		ACEERN
OCCC#Cc1ccc[nH]1	149521969	351749209	/nfs/dbraw/zinc/74/92/09/351749209.db2.gz	GQZWQWYFTDZOGK-UHFFFAOYSA-N	0	0	135.166	0.749	10	30		ACEERN
C=C(C)CN(CC)S(N)(=O)=O	157529522	351750808	/nfs/dbraw/zinc/75/08/08/351750808.db2.gz	ATWTZRQYPYJLTO-UHFFFAOYSA-N	0	0	178.257	0.088	10	30		ACEERN
C#C[C@@H](NN)c1ccc(N(C)C)cc1	158062334	351752711	/nfs/dbraw/zinc/75/27/11/351752711.db2.gz	DPQPFMBHWXMBDW-LLVKDONJSA-N	0	0	189.262	0.890	10	30		ACEERN
C#C[C@H](NN)c1ccc(N(C)C)cc1	158062488	351752725	/nfs/dbraw/zinc/75/27/25/351752725.db2.gz	DPQPFMBHWXMBDW-NSHDSACASA-N	0	0	189.262	0.890	10	30		ACEERN
C#C[C@H](Cc1c(F)cccc1F)NN	158060632	351752928	/nfs/dbraw/zinc/75/29/28/351752928.db2.gz	RDGYEPIPVZBPNL-SSDOTTSWSA-N	0	0	196.200	0.972	10	30		ACEERN
C#C[C@@H](Cc1c(F)cccc1F)NN	158060487	351752939	/nfs/dbraw/zinc/75/29/39/351752939.db2.gz	RDGYEPIPVZBPNL-ZETCQYMHSA-N	0	0	196.200	0.972	10	30		ACEERN
C=CCNC(=O)[C@H]1OCC[C@H]1C	160262459	351755354	/nfs/dbraw/zinc/75/53/54/351755354.db2.gz	HRSDWUMIWLCADU-SFYZADRCSA-N	0	0	169.224	0.714	10	30		ACEERN
CO[C@H](C)C(=O)NC1(C#N)CCCC1	160544838	351756570	/nfs/dbraw/zinc/75/65/70/351756570.db2.gz	OWPPNVFTPZXNDW-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
CC#CCNC(=O)NC1CC1	160548938	351756712	/nfs/dbraw/zinc/75/67/12/351756712.db2.gz	DPMWRMIZNDJNMI-UHFFFAOYSA-N	0	0	152.197	0.471	10	30		ACEERN
CCN(CC#N)C(=O)[C@H](C)OC	160566218	351757475	/nfs/dbraw/zinc/75/74/75/351757475.db2.gz	FFLJWDCUIIDHFJ-ZETCQYMHSA-N	0	0	170.212	0.393	10	30		ACEERN
C#C[C@@H](O)c1cc(C)nn1C	160567104	351757356	/nfs/dbraw/zinc/75/73/56/351757356.db2.gz	KJJFFEXSVUGRGM-MRVPVSSYSA-N	0	0	150.181	0.395	10	30		ACEERN
C#C[C@H](O)c1cc(C)nn1C	160567214	351757390	/nfs/dbraw/zinc/75/73/90/351757390.db2.gz	KJJFFEXSVUGRGM-QMMMGPOBSA-N	0	0	150.181	0.395	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H](C)OC	160566083	351757442	/nfs/dbraw/zinc/75/74/42/351757442.db2.gz	FFLJWDCUIIDHFJ-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
C[C@@]1(O)CCCN(CC#N)C1	160992858	351758652	/nfs/dbraw/zinc/75/86/52/351758652.db2.gz	DWMXHIRLEJZTNM-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@H]1CNC(=O)C1	163115466	351761296	/nfs/dbraw/zinc/76/12/96/351761296.db2.gz	HYUHAYOVPNPOKB-MRVPVSSYSA-N	0	0	196.250	0.157	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H]1CNC(=O)C1	163115574	351761657	/nfs/dbraw/zinc/76/16/57/351761657.db2.gz	HYUHAYOVPNPOKB-QMMMGPOBSA-N	0	0	196.250	0.157	10	30		ACEERN
C[C@@H](C#N)N1CC[C@H](CCO)C1	163599043	351762670	/nfs/dbraw/zinc/76/26/70/351762670.db2.gz	FPTMOTXJFFFQBK-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)N1CC[C@H](CCO)C1	163599158	351762699	/nfs/dbraw/zinc/76/26/99/351762699.db2.gz	FPTMOTXJFFFQBK-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)N(C)CCC#N	163855263	351763156	/nfs/dbraw/zinc/76/31/56/351763156.db2.gz	WPVLGQJAEQNNQR-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)CNC(=O)NC1CCC1	163752635	351763566	/nfs/dbraw/zinc/76/35/66/351763566.db2.gz	AWZRKHRFCXJKFO-ZETCQYMHSA-N	0	0	181.239	0.998	10	30		ACEERN
CCN(CC#N)C(=O)[C@@H]1OCC[C@@H]1C	163870915	351763630	/nfs/dbraw/zinc/76/36/30/351763630.db2.gz	SUZLCDOCSOKGFZ-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCSCC(=O)N1CCCO1	164362668	351764039	/nfs/dbraw/zinc/76/40/39/351764039.db2.gz	FURHHCOLOQPYHT-UHFFFAOYSA-N	0	0	186.236	0.407	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@](C)(O)C1	164229039	351764277	/nfs/dbraw/zinc/76/42/77/351764277.db2.gz	WSOLUGAMVADNIV-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@](C)(O)C1	164228939	351764549	/nfs/dbraw/zinc/76/45/49/351764549.db2.gz	WSOLUGAMVADNIV-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H]1C[C@H]1CNC(=O)CC#N	164923037	351766166	/nfs/dbraw/zinc/76/61/66/351766166.db2.gz	KOCBPXWEVBBELX-RQJHMYQMSA-N	0	0	152.197	0.672	10	30		ACEERN
C[C@@H]1C[C@H](OS(C)(=O)=O)CCO1	166206128	351766785	/nfs/dbraw/zinc/76/67/85/351766785.db2.gz	MADASEHUCLKZHJ-RNFRBKRXSA-N	0	0	194.252	0.530	10	30		ACEERN
C=C(C)CNC(=O)c1ccnnc1	167666923	351767821	/nfs/dbraw/zinc/76/78/21/351767821.db2.gz	VEBWKTZISJSSJF-UHFFFAOYSA-N	0	0	177.207	0.783	10	30		ACEERN
C=C(C)CNC(=O)c1nnc[nH]1	167667543	351767908	/nfs/dbraw/zinc/76/79/08/351767908.db2.gz	FTZXIPPCNJUQHX-UHFFFAOYSA-N	0	0	166.184	0.111	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](O)C1(C)C	170282591	351772854	/nfs/dbraw/zinc/77/28/54/351772854.db2.gz	YAPZSUNXFCKOMV-MRVPVSSYSA-N	0	0	198.266	0.727	10	30		ACEERN
COCCNC(C)=CC(C)=O	196170802	351775006	/nfs/dbraw/zinc/77/50/06/351775006.db2.gz	QWMKPLYMMPNRNB-VOTSOKGWSA-N	0	0	157.213	0.715	10	30		ACEERN
C=CC[C@@](C)(O)[C@H](O)[C@H](C)O	196308534	351775469	/nfs/dbraw/zinc/77/54/69/351775469.db2.gz	UZIRTTNUQDPSIB-XLPZGREQSA-N	0	0	160.213	0.055	10	30		ACEERN
COC(=O)C/N=C/C(C)C	196313779	351775474	/nfs/dbraw/zinc/77/54/74/351775474.db2.gz	RAUNKMYYZRYQFZ-XBXARRHUSA-N	0	0	143.186	0.886	10	30		ACEERN
C#CC[C@H]1C[NH2+][C@@H](C(=O)[O-])C1	199483498	351779347	/nfs/dbraw/zinc/77/93/47/351779347.db2.gz	QXUSFQCJGVVVJR-RNFRBKRXSA-N	0	0	153.181	0.072	10	30		ACEERN
C#CC[C@@H]1C[NH2+][C@@H](C(=O)[O-])C1	199483510	351779381	/nfs/dbraw/zinc/77/93/81/351779381.db2.gz	QXUSFQCJGVVVJR-NKWVEPMBSA-N	0	0	153.181	0.072	10	30		ACEERN
C#CC[C@@H]1C[NH2+][C@H](C(=O)[O-])C1	199483529	351779393	/nfs/dbraw/zinc/77/93/93/351779393.db2.gz	QXUSFQCJGVVVJR-BQBZGAKWSA-N	0	0	153.181	0.072	10	30		ACEERN
N#Cc1nc(Cl)nc(C#N)n1	199754958	351779796	/nfs/dbraw/zinc/77/97/96/351779796.db2.gz	IXFRMEBPAAQQCJ-UHFFFAOYSA-N	0	0	165.543	0.268	10	30		ACEERN
C[Si](C)(C)C#C/C(=C/CO)CO	205241391	351784415	/nfs/dbraw/zinc/78/44/15/351784415.db2.gz	AXQQCMNLRXJPLQ-WTKPLQERSA-N	0	0	184.311	0.778	10	30		ACEERN
C#CCCOCC(O)COCCC#C	205257631	351784433	/nfs/dbraw/zinc/78/44/33/351784433.db2.gz	PQLABSDWWQJXMY-UHFFFAOYSA-N	0	0	196.246	0.427	10	30		ACEERN
CC1=Nn2cc[nH+]c2/C1=N/[O-]	216017357	351787250	/nfs/dbraw/zinc/78/72/50/351787250.db2.gz	LXCWWEQACXWMRC-WEVVVXLNSA-N	0	0	150.141	0.299	10	30		ACEERN
C#C[C@@]1(O)C(=O)Nc2ccccc21	216026075	351787268	/nfs/dbraw/zinc/78/72/68/351787268.db2.gz	GMKYYVQMUSJQRD-JTQLQIEISA-N	0	0	173.171	0.460	10	30		ACEERN
C#C[C@]1(O)C(=O)Nc2ccccc21	216026125	351787339	/nfs/dbraw/zinc/78/73/39/351787339.db2.gz	GMKYYVQMUSJQRD-SNVBAGLBSA-N	0	0	173.171	0.460	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](CO)C1	216182172	351787669	/nfs/dbraw/zinc/78/76/69/351787669.db2.gz	ASJATJNKAQELNV-DTWKUNHWSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](CO)C1	216182226	351787743	/nfs/dbraw/zinc/78/77/43/351787743.db2.gz	ASJATJNKAQELNV-RKDXNWHRSA-N	0	0	168.240	0.603	10	30		ACEERN
CO[C@@H]1CN(C(=O)CC#N)CC[C@H]1C	221264304	351792381	/nfs/dbraw/zinc/79/23/81/351792381.db2.gz	PGMPFVLLWRDITK-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@@H]1CN(C(=O)CC#N)CC[C@@H]1C	221264176	351792442	/nfs/dbraw/zinc/79/24/42/351792442.db2.gz	PGMPFVLLWRDITK-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@H]1CN(C(=O)CC#N)CC[C@@H]1C	221264237	351792815	/nfs/dbraw/zinc/79/28/15/351792815.db2.gz	PGMPFVLLWRDITK-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CO[C@H]1CN(CC#N)CC[C@@H]1C	221124711	351792893	/nfs/dbraw/zinc/79/28/93/351792893.db2.gz	BKMXMYNQQXFGBG-IUCAKERBSA-N	0	0	168.240	0.867	10	30		ACEERN
CO[C@@H]1CN(CC#N)CC[C@@H]1C	221124671	351793022	/nfs/dbraw/zinc/79/30/22/351793022.db2.gz	BKMXMYNQQXFGBG-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
CO[C@H]1CN(C(=O)CC#N)CC[C@H]1C	221264369	351793024	/nfs/dbraw/zinc/79/30/24/351793024.db2.gz	PGMPFVLLWRDITK-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H]1CCN(CC#N)C[C@@H]1O	221459632	351793368	/nfs/dbraw/zinc/79/33/68/351793368.db2.gz	CBCYQYMVPSTLKY-SFYZADRCSA-N	0	0	154.213	0.213	10	30		ACEERN
C[C@H]1CCN(CC#N)C[C@@H]1O	221459690	351793402	/nfs/dbraw/zinc/79/34/02/351793402.db2.gz	CBCYQYMVPSTLKY-YUMQZZPRSA-N	0	0	154.213	0.213	10	30		ACEERN
C[C@H](O)C1CCN(CCC#N)CC1	225796653	351799515	/nfs/dbraw/zinc/79/95/15/351799515.db2.gz	JJITZCUUOFXHTQ-VIFPVBQESA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H](O)C1CCN(CCC#N)CC1	225796631	351799735	/nfs/dbraw/zinc/79/97/35/351799735.db2.gz	JJITZCUUOFXHTQ-SECBINFHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H](C#N)C[N@@H+]1CC[C@@H](CO)C1	225973600	351800569	/nfs/dbraw/zinc/80/05/69/351800569.db2.gz	QSYKQHFPJHJEAR-RKDXNWHRSA-N	0	0	168.240	0.460	10	30		ACEERN
O=C1Cc2ccc(O)cc2N1	225959165	351800712	/nfs/dbraw/zinc/80/07/12/351800712.db2.gz	ZGYPBUMEBPAVDC-UHFFFAOYSA-N	0	0	149.149	0.289	10	30		ACEERN
C[C@@H](C#N)C[N@@H+]1CC[C@@H](CO)C1	225973584	351800731	/nfs/dbraw/zinc/80/07/31/351800731.db2.gz	QSYKQHFPJHJEAR-DTWKUNHWSA-N	0	0	168.240	0.460	10	30		ACEERN
COC(=O)CN1CCC(C)(C#N)CC1	227352633	351803186	/nfs/dbraw/zinc/80/31/86/351803186.db2.gz	SIKCNRDXZUSSJF-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
CNC(=O)[C@@]1(C)CCN([C@@H](C)C#N)C1	228069837	351804404	/nfs/dbraw/zinc/80/44/04/351804404.db2.gz	YMCBDUBJJWUNAO-WPRPVWTQSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H](C#N)N1CCN2C(=O)CC[C@H]2C1	228050225	351804282	/nfs/dbraw/zinc/80/42/82/351804282.db2.gz	OCJJXQBIMVUURV-IUCAKERBSA-N	0	0	193.250	0.205	10	30		ACEERN
C[C@H](C#N)N1CCN2C(=O)CC[C@H]2C1	228050233	351804488	/nfs/dbraw/zinc/80/44/88/351804488.db2.gz	OCJJXQBIMVUURV-BDAKNGLRSA-N	0	0	193.250	0.205	10	30		ACEERN
CNC(=O)[C@]1(C)CCN([C@@H](C)C#N)C1	228069845	351804508	/nfs/dbraw/zinc/80/45/08/351804508.db2.gz	YMCBDUBJJWUNAO-WCBMZHEXSA-N	0	0	195.266	0.356	10	30		ACEERN
COC(=O)[C@@H]1CCCN([C@@H](C)C#N)C1	228483095	351805044	/nfs/dbraw/zinc/80/50/44/351805044.db2.gz	ZXQNJYYQXDTISD-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@H](CCO)C1	228484264	351805182	/nfs/dbraw/zinc/80/51/82/351805182.db2.gz	FPTMOTXJFFFQBK-IUCAKERBSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](C#N)N1CC[C@@H](CCO)C1	228484269	351805280	/nfs/dbraw/zinc/80/52/80/351805280.db2.gz	FPTMOTXJFFFQBK-BDAKNGLRSA-N	0	0	168.240	0.603	10	30		ACEERN
C[C@H](O)C1CCN([C@H](C)C#N)CC1	230077913	351810101	/nfs/dbraw/zinc/81/01/01/351810101.db2.gz	GWYPFYBTDVEZLF-BDAKNGLRSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCN1C[C@H](C)O[C@@H](CO)C1	230009834	351810021	/nfs/dbraw/zinc/81/00/21/351810021.db2.gz	FDGQLFOMXCAUGP-DTWKUNHWSA-N	0	0	171.240	0.254	10	30		ACEERN
C[C@H](C#N)N1CC[C@@](C)(O)C1	230081778	351810050	/nfs/dbraw/zinc/81/00/50/351810050.db2.gz	COOCAVCOAWMETH-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H](O)C1CCN([C@@H](C)C#N)CC1	230077904	351810062	/nfs/dbraw/zinc/81/00/62/351810062.db2.gz	GWYPFYBTDVEZLF-IUCAKERBSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCN1C[C@@H](C)O[C@@H](CO)C1	230009830	351810079	/nfs/dbraw/zinc/81/00/79/351810079.db2.gz	FDGQLFOMXCAUGP-RKDXNWHRSA-N	0	0	171.240	0.254	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@](C)(O)C1	230081770	351810105	/nfs/dbraw/zinc/81/01/05/351810105.db2.gz	COOCAVCOAWMETH-JGVFFNPUSA-N	0	0	154.213	0.355	10	30		ACEERN
CNC(=O)[C@@H]1CCCN([C@@H](C)C#N)C1	230077882	351810143	/nfs/dbraw/zinc/81/01/43/351810143.db2.gz	PGKATPZTVGLVPA-DTWKUNHWSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)[C@H]1CCCN([C@@H](C)C#N)C1	230077887	351810152	/nfs/dbraw/zinc/81/01/52/351810152.db2.gz	PGKATPZTVGLVPA-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H](C#N)N1CCC([C@@H](C)O)CC1	230077900	351810163	/nfs/dbraw/zinc/81/01/63/351810163.db2.gz	GWYPFYBTDVEZLF-DTWKUNHWSA-N	0	0	182.267	0.991	10	30		ACEERN
N#CCC(=O)N[C@@H]1CCCC[C@H]1CO	231142527	351811501	/nfs/dbraw/zinc/81/15/01/351811501.db2.gz	RLXFBHBKDNAFNN-DTWKUNHWSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CCC(=O)N[C@H]1CCCC[C@@H]1CO	231142502	351811544	/nfs/dbraw/zinc/81/15/44/351811544.db2.gz	RLXFBHBKDNAFNN-BDAKNGLRSA-N	0	0	196.250	0.567	10	30		ACEERN
N#Cc1ccnc(OC2COC2)n1	231909578	351813312	/nfs/dbraw/zinc/81/33/12/351813312.db2.gz	IKSYEDCAKDCRGA-UHFFFAOYSA-N	0	0	177.163	0.126	10	30		ACEERN
C=CCCNC(=O)c1ccn(C)n1	231909483	351813497	/nfs/dbraw/zinc/81/34/97/351813497.db2.gz	FEBIAALHYLYYOY-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
CC#CCNc1ccnc(N)n1	232455967	351814480	/nfs/dbraw/zinc/81/44/80/351814480.db2.gz	FRJGVOVDPIPXGG-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
CC#CCNc1nc(C)no1	232456221	351814612	/nfs/dbraw/zinc/81/46/12/351814612.db2.gz	MKHIICDDRIXDNQ-UHFFFAOYSA-N	0	0	151.169	0.813	10	30		ACEERN
CC#CCCNC(=O)[C@H](C)S	232456124	351814755	/nfs/dbraw/zinc/81/47/55/351814755.db2.gz	JAYZBHPXRNMUCA-ZETCQYMHSA-N	0	0	171.265	0.834	10	30		ACEERN
CC#CCCNC(=O)[C@@H](C)S	232455218	351814825	/nfs/dbraw/zinc/81/48/25/351814825.db2.gz	JAYZBHPXRNMUCA-SSDOTTSWSA-N	0	0	171.265	0.834	10	30		ACEERN
C[C@H](C#N)N1CC[C@@](C)(C(N)=O)C1	235390123	351815190	/nfs/dbraw/zinc/81/51/90/351815190.db2.gz	FBGGJPYADVTZOE-VXNVDRBHSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@](C)(C(N)=O)C1	235084302	351815902	/nfs/dbraw/zinc/81/59/02/351815902.db2.gz	FBGGJPYADVTZOE-IONNQARKSA-N	0	0	181.239	0.096	10	30		ACEERN
C#C[C@H](C)NC(=O)CCS	235513227	351816304	/nfs/dbraw/zinc/81/63/04/351816304.db2.gz	ZYYXBGZHKVRCEH-LURJTMIESA-N	0	0	157.238	0.444	10	30		ACEERN
C#C[C@H](C)NCc1noc(C)n1	235516292	351816730	/nfs/dbraw/zinc/81/67/30/351816730.db2.gz	DMPMOZYQXBFZQS-LURJTMIESA-N	0	0	165.196	0.489	10	30		ACEERN
C[C@@H](C#N)NCc1ccncn1	235516013	351816733	/nfs/dbraw/zinc/81/67/33/351816733.db2.gz	CBSOMOAVVAAPPB-ZETCQYMHSA-N	0	0	162.196	0.478	10	30		ACEERN
COC(=O)C#Cc1ncc(F)cn1	238349575	351820907	/nfs/dbraw/zinc/82/09/07/351820907.db2.gz	NNAXUDLOGJUQER-UHFFFAOYSA-N	0	0	180.138	0.140	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCCOC1	238932243	351826398	/nfs/dbraw/zinc/82/63/98/351826398.db2.gz	VEOBZPIMNRRZLG-MRVPVSSYSA-N	0	0	184.239	0.651	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCCOC1	238932244	351826575	/nfs/dbraw/zinc/82/65/75/351826575.db2.gz	VEOBZPIMNRRZLG-QMMMGPOBSA-N	0	0	184.239	0.651	10	30		ACEERN
C=CCNC(=O)N1CCN(CC)CC1	242603629	351828196	/nfs/dbraw/zinc/82/81/96/351828196.db2.gz	CKLZQHZTSPRTGQ-UHFFFAOYSA-N	0	0	197.282	0.520	10	30		ACEERN
CN(C)C=Nc1oncc1C#N	242688028	351828879	/nfs/dbraw/zinc/82/88/79/351828879.db2.gz	VCYOYJDOVSIAFQ-UHFFFAOYSA-N	0	0	164.168	0.768	10	30		ACEERN
C[C@@H]1CN([C@H](C)C#N)CCO1	251594107	351835309	/nfs/dbraw/zinc/83/53/09/351835309.db2.gz	CWTYOPUEAJZNBU-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@H]1CCOC1	252440735	351838405	/nfs/dbraw/zinc/83/84/05/351838405.db2.gz	NDZVVZALEVLAET-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H]1CCOC1	252440736	351838475	/nfs/dbraw/zinc/83/84/75/351838475.db2.gz	NDZVVZALEVLAET-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
COC(=O)[C@@H]1CCCN([C@H](C)C#N)C1	252708367	351841682	/nfs/dbraw/zinc/84/16/82/351841682.db2.gz	ZXQNJYYQXDTISD-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
Cc1cc(C=NO)[nH]c(=O)n1	254484847	351847042	/nfs/dbraw/zinc/84/70/42/351847042.db2.gz	NTWNLPJRFQXHEX-UHFFFAOYSA-N	0	0	153.141	0.299	10	30		ACEERN
O=CCCC1(O)CCC1	257852479	351852513	/nfs/dbraw/zinc/85/25/13/351852513.db2.gz	BJGTVVMOPQTXJA-UHFFFAOYSA-N	0	0	128.171	0.881	10	30		ACEERN
COC1(C=O)CSC1	257844526	351852686	/nfs/dbraw/zinc/85/26/86/351852686.db2.gz	PLFZKVGUVTWJKX-UHFFFAOYSA-N	0	0	132.184	0.317	10	30		ACEERN
COc1cnn(CC=O)c1	257897360	351854326	/nfs/dbraw/zinc/85/43/26/351854326.db2.gz	HIXWQPOQVIXMOP-UHFFFAOYSA-N	0	0	140.142	0.091	10	30		ACEERN
COC(=O)c1cnc(C#N)c(F)c1	258014404	351857412	/nfs/dbraw/zinc/85/74/12/351857412.db2.gz	NHNKQJXMHGXTTE-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
O=CCN1CCCC(F)(F)C1	258147345	351859613	/nfs/dbraw/zinc/85/96/13/351859613.db2.gz	RRTZBAYZBNNZMG-UHFFFAOYSA-N	0	0	163.167	0.916	10	30		ACEERN
O=CCN1CCC(F)(F)CC1	258198598	351860418	/nfs/dbraw/zinc/86/04/18/351860418.db2.gz	WQRLWXHNBIJZDB-UHFFFAOYSA-N	0	0	163.167	0.916	10	30		ACEERN
CC(C)(C=O)CS(C)(=O)=O	258431587	351862005	/nfs/dbraw/zinc/86/20/05/351862005.db2.gz	CZTDNLWAVXUMER-UHFFFAOYSA-N	0	0	164.226	0.256	10	30		ACEERN
CO[C@]1(C=O)CCSC1	258469092	351862358	/nfs/dbraw/zinc/86/23/58/351862358.db2.gz	ICHAGARRVZBLKP-LURJTMIESA-N	0	0	146.211	0.707	10	30		ACEERN
CO[C@@]1(C=O)CCSC1	258469095	351862548	/nfs/dbraw/zinc/86/25/48/351862548.db2.gz	ICHAGARRVZBLKP-ZCFIWIBFSA-N	0	0	146.211	0.707	10	30		ACEERN
CO[C@@H](C=O)[C@@H]1CCCOC1	258472808	351863126	/nfs/dbraw/zinc/86/31/26/351863126.db2.gz	ILSIXDNGOKUPHV-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@H](C=O)[C@@H]1CCCOC1	258472778	351863187	/nfs/dbraw/zinc/86/31/87/351863187.db2.gz	ILSIXDNGOKUPHV-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@@H](C=O)[C@H]1CCCOC1	258472816	351863247	/nfs/dbraw/zinc/86/32/47/351863247.db2.gz	ILSIXDNGOKUPHV-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@H](C=O)[C@H]1CCCOC1	258472798	351863293	/nfs/dbraw/zinc/86/32/93/351863293.db2.gz	ILSIXDNGOKUPHV-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
CO[C@]1(C=O)CCCOCC1	258547877	351864454	/nfs/dbraw/zinc/86/44/54/351864454.db2.gz	PBIUZLCABNGYJX-MRVPVSSYSA-N	0	0	158.197	0.771	10	30		ACEERN
CO[C@@]1(C=O)CCCOCC1	258547883	351864490	/nfs/dbraw/zinc/86/44/90/351864490.db2.gz	PBIUZLCABNGYJX-QMMMGPOBSA-N	0	0	158.197	0.771	10	30		ACEERN
CNc1cc(C#N)nc(C)n1	258882950	351868000	/nfs/dbraw/zinc/86/80/00/351868000.db2.gz	DYAQBXVXNNELLS-UHFFFAOYSA-N	0	0	148.169	0.698	10	30		ACEERN
CN(CC#N)Cc1cc[nH]c1	258915678	351868106	/nfs/dbraw/zinc/86/81/06/351868106.db2.gz	ZLCOVPNDUJIOQT-UHFFFAOYSA-N	0	0	149.197	0.970	10	30		ACEERN
C=CCNC(=O)c1cc(C#N)ccn1	258921954	351868210	/nfs/dbraw/zinc/86/82/10/351868210.db2.gz	IQFGUWUTAGDWKC-UHFFFAOYSA-N	0	0	187.202	0.869	10	30		ACEERN
CCOC1(C=O)CSC1	259064022	351869043	/nfs/dbraw/zinc/86/90/43/351869043.db2.gz	BRPCVQZTDNCKBR-UHFFFAOYSA-N	0	0	146.211	0.707	10	30		ACEERN
C=CCNC(=O)c1ccnc(C#N)c1	259003040	351869121	/nfs/dbraw/zinc/86/91/21/351869121.db2.gz	QHSSGWXQMUOLBV-UHFFFAOYSA-N	0	0	187.202	0.869	10	30		ACEERN
CC(C)O[C@@]1(C=O)CCOC1	259086852	351869613	/nfs/dbraw/zinc/86/96/13/351869613.db2.gz	CYMPRRFXPSIREB-MRVPVSSYSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)O[C@]1(C=O)CCOC1	259086853	351869624	/nfs/dbraw/zinc/86/96/24/351869624.db2.gz	CYMPRRFXPSIREB-QMMMGPOBSA-N	0	0	158.197	0.769	10	30		ACEERN
CC(C)S(=O)(=O)CCS	259218150	351870868	/nfs/dbraw/zinc/87/08/68/351870868.db2.gz	MDFPMMCCDAUDPX-UHFFFAOYSA-N	0	0	168.283	0.739	10	30		ACEERN
CCCN1CCOC[C@H]1C#N	259214115	351871076	/nfs/dbraw/zinc/87/10/76/351871076.db2.gz	GIVBLOYEYFHMCL-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
C=CCN1CCOC[C@@H]1C#N	259195742	351871265	/nfs/dbraw/zinc/87/12/65/351871265.db2.gz	FIQWWPPQMQBNTO-QMMMGPOBSA-N	0	0	152.197	0.397	10	30		ACEERN
CCc1nc(N)cc(C#N)n1	259224403	351871391	/nfs/dbraw/zinc/87/13/91/351871391.db2.gz	JMKCDRMHHKQMKW-UHFFFAOYSA-N	0	0	148.169	0.493	10	30		ACEERN
CC(C)OC1(C=O)COC1	259253671	351871683	/nfs/dbraw/zinc/87/16/83/351871683.db2.gz	LDQIRRPITSINEL-UHFFFAOYSA-N	0	0	144.170	0.379	10	30		ACEERN
O=CCN1CCC(F)(F)C1	259236591	351871773	/nfs/dbraw/zinc/87/17/73/351871773.db2.gz	KNMLTORVHLHKOX-UHFFFAOYSA-N	0	0	149.140	0.526	10	30		ACEERN
O=S1(=O)CCCCN1CCS	259259829	351872074	/nfs/dbraw/zinc/87/20/74/351872074.db2.gz	MZBTYNMCFSBIIV-UHFFFAOYSA-N	0	0	195.309	0.342	10	30		ACEERN
Cc1nc(N)cc(C#N)n1	259279732	351872125	/nfs/dbraw/zinc/87/21/25/351872125.db2.gz	MCNXIXRQKZLDPF-UHFFFAOYSA-N	0	0	134.142	0.239	10	30		ACEERN
CCCN1CC[C@](N)(C#N)C1	259311711	351872693	/nfs/dbraw/zinc/87/26/93/351872693.db2.gz	HYCKVPHMBHMNNV-QMMMGPOBSA-N	0	0	153.229	0.323	10	30		ACEERN
N#CCN1CCC(F)(F)C1	259289064	351872753	/nfs/dbraw/zinc/87/27/53/351872753.db2.gz	CAKSPAPNRQMKRO-UHFFFAOYSA-N	0	0	146.140	0.851	10	30		ACEERN
CCCN1CC[C@@](N)(C#N)C1	259311706	351872865	/nfs/dbraw/zinc/87/28/65/351872865.db2.gz	HYCKVPHMBHMNNV-MRVPVSSYSA-N	0	0	153.229	0.323	10	30		ACEERN
O=CC[N@H+]1CCC[C@@H](O)CC1	259488863	351875123	/nfs/dbraw/zinc/87/51/23/351875123.db2.gz	XUGMHFYFDTYWNM-MRVPVSSYSA-N	0	0	157.213	0.032	10	30		ACEERN
Cc1cc(=O)cc(C#N)[nH]1	259470942	351875227	/nfs/dbraw/zinc/87/52/27/351875227.db2.gz	BKFWXOJMRNAEIQ-UHFFFAOYSA-N	0	0	134.138	0.967	10	30		ACEERN
O=CC[N@H+]1CCC[C@H](O)CC1	259488868	351875271	/nfs/dbraw/zinc/87/52/71/351875271.db2.gz	XUGMHFYFDTYWNM-QMMMGPOBSA-N	0	0	157.213	0.032	10	30		ACEERN
C[C@H]1C[C@@H](N(C)CC#N)CC[N@@H+]1C	259552683	351875902	/nfs/dbraw/zinc/87/59/02/351875902.db2.gz	DCBPAWPSKAXXCR-UWVGGRQHSA-N	0	0	181.283	0.924	10	30		ACEERN
C[C@@H]1C[C@H](N(C)CC#N)CC[N@@H+]1C	259552681	351875964	/nfs/dbraw/zinc/87/59/64/351875964.db2.gz	DCBPAWPSKAXXCR-NXEZZACHSA-N	0	0	181.283	0.924	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cnco1	259553653	351875982	/nfs/dbraw/zinc/87/59/82/351875982.db2.gz	BFWOETRBCVRTFB-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
Cc1cc(C(=O)NCCC#N)nn1C	259551920	351876034	/nfs/dbraw/zinc/87/60/34/351876034.db2.gz	BAMRCVCCAYWMGL-UHFFFAOYSA-N	0	0	192.222	0.372	10	30		ACEERN
C[C@H]1C[C@H](N(C)CC#N)CC[N@@H+]1C	259552686	351876047	/nfs/dbraw/zinc/87/60/47/351876047.db2.gz	DCBPAWPSKAXXCR-VHSXEESVSA-N	0	0	181.283	0.924	10	30		ACEERN
CO[C@@H](C=O)[C@@H]1CCSC1	259609700	351877137	/nfs/dbraw/zinc/87/71/37/351877137.db2.gz	DPBORPZUGMZOQF-RQJHMYQMSA-N	0	0	160.238	0.953	10	30		ACEERN
C[C@@H]1C[C@@H](N(C)CC#N)CC[N@@H+]1C	259552688	351876237	/nfs/dbraw/zinc/87/62/37/351876237.db2.gz	DCBPAWPSKAXXCR-ZJUUUORDSA-N	0	0	181.283	0.924	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnco1	259553652	351876245	/nfs/dbraw/zinc/87/62/45/351876245.db2.gz	BFWOETRBCVRTFB-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
CO[C@H](C=O)[C@H]1CCSC1	259609669	351876710	/nfs/dbraw/zinc/87/67/10/351876710.db2.gz	DPBORPZUGMZOQF-NKWVEPMBSA-N	0	0	160.238	0.953	10	30		ACEERN
Cc1c[nH]nc1C(=O)N(C)[C@@H](C)C#N	259603339	351876599	/nfs/dbraw/zinc/87/65/99/351876599.db2.gz	IAGVZTXNYWHYIL-ZETCQYMHSA-N	0	0	192.222	0.702	10	30		ACEERN
Cc1c[nH]nc1C(=O)N(C)[C@H](C)C#N	259603336	351876663	/nfs/dbraw/zinc/87/66/63/351876663.db2.gz	IAGVZTXNYWHYIL-SSDOTTSWSA-N	0	0	192.222	0.702	10	30		ACEERN
N#C[C@H]1COC[C@H]1F	259578004	351876683	/nfs/dbraw/zinc/87/66/83/351876683.db2.gz	DLGIEWMIRGCXOZ-CRCLSJGQSA-N	0	0	115.107	0.494	10	30		ACEERN
CO[C@@H](C=O)[C@H]1CCSC1	259609654	351876766	/nfs/dbraw/zinc/87/67/66/351876766.db2.gz	DPBORPZUGMZOQF-BQBZGAKWSA-N	0	0	160.238	0.953	10	30		ACEERN
N#CCCc1nc(-c2cn[nH]c2)no1	259623166	351876841	/nfs/dbraw/zinc/87/68/41/351876841.db2.gz	GZWHLHZJBNQINP-UHFFFAOYSA-N	0	0	189.178	0.916	10	30		ACEERN
N#Cc1cnnc(F)c1	259604309	351876868	/nfs/dbraw/zinc/87/68/68/351876868.db2.gz	DDUQIERBGBDGQX-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
CO[C@H](C=O)[C@@H]1CCSC1	259609680	351876917	/nfs/dbraw/zinc/87/69/17/351876917.db2.gz	DPBORPZUGMZOQF-RNFRBKRXSA-N	0	0	160.238	0.953	10	30		ACEERN
N#C[C@@H]1COC[C@@H]1F	259578023	351876927	/nfs/dbraw/zinc/87/69/27/351876927.db2.gz	DLGIEWMIRGCXOZ-UHNVWZDZSA-N	0	0	115.107	0.494	10	30		ACEERN
Cc1ncc([C@@H](N)C#N)s1	259597864	351876963	/nfs/dbraw/zinc/87/69/63/351876963.db2.gz	CNMLGDPYNWYMBA-YFKPBYRVSA-N	0	0	153.210	0.975	10	30		ACEERN
Cc1ccncc1C(=O)N(C)CC#N	259563492	351876974	/nfs/dbraw/zinc/87/69/74/351876974.db2.gz	CJVSXDXGAKBSFB-UHFFFAOYSA-N	0	0	189.218	0.986	10	30		ACEERN
Cc1[nH]nc(C(=O)N[C@@H](C)C#N)c1C	259616846	351876989	/nfs/dbraw/zinc/87/69/89/351876989.db2.gz	JFAZSRLEUBVATR-YFKPBYRVSA-N	0	0	192.222	0.668	10	30		ACEERN
N#C[C@H]1COC[C@@H]1F	259579417	351877073	/nfs/dbraw/zinc/87/70/73/351877073.db2.gz	DLGIEWMIRGCXOZ-WHFBIAKZSA-N	0	0	115.107	0.494	10	30		ACEERN
N#C[C@@H]1COC[C@H]1F	259578011	351877126	/nfs/dbraw/zinc/87/71/26/351877126.db2.gz	DLGIEWMIRGCXOZ-RFZPGFLSSA-N	0	0	115.107	0.494	10	30		ACEERN
Cc1ncc([C@H](N)C#N)s1	259597862	351877135	/nfs/dbraw/zinc/87/71/35/351877135.db2.gz	CNMLGDPYNWYMBA-RXMQYKEDSA-N	0	0	153.210	0.975	10	30		ACEERN
Cc1[nH]nc(C(=O)N(C)CC#N)c1C	259633615	351877325	/nfs/dbraw/zinc/87/73/25/351877325.db2.gz	KTJLRHLOIWELCA-UHFFFAOYSA-N	0	0	192.222	0.622	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cnoc1	259662765	351877605	/nfs/dbraw/zinc/87/76/05/351877605.db2.gz	NTJVHKUFPHEQFJ-UHFFFAOYSA-N	0	0	179.179	0.707	10	30		ACEERN
CN1CCCN(CCC#N)C1=O	259644184	351877620	/nfs/dbraw/zinc/87/76/20/351877620.db2.gz	JKEBXEUVJYXISG-UHFFFAOYSA-N	0	0	167.212	0.658	10	30		ACEERN
O=C(CS)N1CCC(F)(F)C1	259660511	351877708	/nfs/dbraw/zinc/87/77/08/351877708.db2.gz	XZNRVHMUUOTQKX-UHFFFAOYSA-N	0	0	181.207	0.784	10	30		ACEERN
N#C[C@H]1CNCCN1[C@H]1CCSC1	259700028	351878086	/nfs/dbraw/zinc/87/80/86/351878086.db2.gz	MUGKEEXQBDSTSN-IUCAKERBSA-N	0	0	197.307	0.289	10	30		ACEERN
N#C[C@@H]1COCCN1[C@H]1CCSC1	259703319	351878116	/nfs/dbraw/zinc/87/81/16/351878116.db2.gz	IIQHXKKNCHJNSQ-DTWKUNHWSA-N	0	0	198.291	0.716	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cnoc1	259706798	351878122	/nfs/dbraw/zinc/87/81/22/351878122.db2.gz	SHWLXOSXUBZLTK-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
N#C[C@H]1CNCCN1[C@@H]1CCSC1	259700026	351878175	/nfs/dbraw/zinc/87/81/75/351878175.db2.gz	MUGKEEXQBDSTSN-BDAKNGLRSA-N	0	0	197.307	0.289	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cnoc1	259706797	351878189	/nfs/dbraw/zinc/87/81/89/351878189.db2.gz	SHWLXOSXUBZLTK-RXMQYKEDSA-N	0	0	165.152	0.316	10	30		ACEERN
N#C[C@@H]1CNCCN1[C@@H]1CCSC1	259700030	351878282	/nfs/dbraw/zinc/87/82/82/351878282.db2.gz	MUGKEEXQBDSTSN-RKDXNWHRSA-N	0	0	197.307	0.289	10	30		ACEERN
N#C[C@H]1COCCN1[C@@H]1CCSC1	259703318	351878409	/nfs/dbraw/zinc/87/84/09/351878409.db2.gz	IIQHXKKNCHJNSQ-BDAKNGLRSA-N	0	0	198.291	0.716	10	30		ACEERN
Cc1c[nH]nc1C(=O)NC(C)(C)C#N	259696659	351878445	/nfs/dbraw/zinc/87/84/45/351878445.db2.gz	RDHXWFCVGJXVJR-UHFFFAOYSA-N	0	0	192.222	0.750	10	30		ACEERN
N#C[C@@H]1CNCCN1[C@H]1CCSC1	259700027	351878485	/nfs/dbraw/zinc/87/84/85/351878485.db2.gz	MUGKEEXQBDSTSN-DTWKUNHWSA-N	0	0	197.307	0.289	10	30		ACEERN
N#C[C@H]1COCCN1[C@H]1CCSC1	259703321	351878492	/nfs/dbraw/zinc/87/84/92/351878492.db2.gz	IIQHXKKNCHJNSQ-IUCAKERBSA-N	0	0	198.291	0.716	10	30		ACEERN
N#C[C@@H]1COCCN1[C@@H]1CCSC1	259703323	351878497	/nfs/dbraw/zinc/87/84/97/351878497.db2.gz	IIQHXKKNCHJNSQ-RKDXNWHRSA-N	0	0	198.291	0.716	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1ccco1	259697828	351878505	/nfs/dbraw/zinc/87/85/05/351878505.db2.gz	RFQRKQYFBXZPON-SSDOTTSWSA-N	0	0	178.191	0.850	10	30		ACEERN
CCN(C)c1ncncc1C#N	259738657	351878575	/nfs/dbraw/zinc/87/85/75/351878575.db2.gz	ONKWQONHKOSZOH-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
CC(C)(C#N)NC(=O)c1cnco1	259759455	351879091	/nfs/dbraw/zinc/87/90/91/351879091.db2.gz	ZHYPKZKPZSPSPP-UHFFFAOYSA-N	0	0	179.179	0.707	10	30		ACEERN
N#C[C@@H](N)[C@@H]1CCCSC1	259793815	351879446	/nfs/dbraw/zinc/87/94/46/351879446.db2.gz	IXGCQIWATJETGP-RNFRBKRXSA-N	0	0	156.254	0.980	10	30		ACEERN
N#C[C@H](N)[C@@H]1CCCSC1	259793833	351879584	/nfs/dbraw/zinc/87/95/84/351879584.db2.gz	IXGCQIWATJETGP-RQJHMYQMSA-N	0	0	156.254	0.980	10	30		ACEERN
CC[C@H](C#N)NC(=O)c1cnoc1	259762827	351879637	/nfs/dbraw/zinc/87/96/37/351879637.db2.gz	ZQPMIFLXRWYAKU-SSDOTTSWSA-N	0	0	179.179	0.707	10	30		ACEERN
N#C[C@H](N)[C@H]1CCCSC1	259793790	351879651	/nfs/dbraw/zinc/87/96/51/351879651.db2.gz	IXGCQIWATJETGP-BQBZGAKWSA-N	0	0	156.254	0.980	10	30		ACEERN
O=CC1(N2CCOCC2)CCCC1	259803198	351879736	/nfs/dbraw/zinc/87/97/36/351879736.db2.gz	SBMPHNGNNKHBEH-UHFFFAOYSA-N	0	0	183.251	0.830	10	30		ACEERN
N#CCc1nc(-c2cn[nH]c2)no1	259791152	351879810	/nfs/dbraw/zinc/87/98/10/351879810.db2.gz	NNGDODLSNFLFMZ-UHFFFAOYSA-N	0	0	175.151	0.526	10	30		ACEERN
N#C[C@@H](N)[C@H]1CCCSC1	259793799	351879829	/nfs/dbraw/zinc/87/98/29/351879829.db2.gz	IXGCQIWATJETGP-NKWVEPMBSA-N	0	0	156.254	0.980	10	30		ACEERN
CCOC(=O)c1ccnc(N)c1C#N	259830285	351880074	/nfs/dbraw/zinc/88/00/74/351880074.db2.gz	ODYIUQLUXSXHLM-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
CC(=O)N[C@H]1CC[C@@H](C#N)C1	259835253	351880121	/nfs/dbraw/zinc/88/01/21/351880121.db2.gz	FDEIADOWGUZDJA-SFYZADRCSA-N	0	0	152.197	0.815	10	30		ACEERN
CC(=O)N[C@H]1CC[C@H](C#N)C1	259835254	351880220	/nfs/dbraw/zinc/88/02/20/351880220.db2.gz	FDEIADOWGUZDJA-YUMQZZPRSA-N	0	0	152.197	0.815	10	30		ACEERN
CC(=O)N[C@@H]1CC[C@@H](C#N)C1	259835251	351880352	/nfs/dbraw/zinc/88/03/52/351880352.db2.gz	FDEIADOWGUZDJA-HTQZYQBOSA-N	0	0	152.197	0.815	10	30		ACEERN
Cc1cn(CCC#N)c(=O)[nH]1	259838604	351880371	/nfs/dbraw/zinc/88/03/71/351880371.db2.gz	PIFFSPYDFIXFCU-UHFFFAOYSA-N	0	0	151.169	0.811	10	30		ACEERN
N#Cc1ccnnc1F	259814849	351880722	/nfs/dbraw/zinc/88/07/22/351880722.db2.gz	LWEZIUMTWAWTNN-UHFFFAOYSA-N	0	0	123.090	0.487	10	30		ACEERN
N#C[C@@H]1CN([C@H]2CCSC2)CCO1	259862132	351881264	/nfs/dbraw/zinc/88/12/64/351881264.db2.gz	MQPWFEUPRVNYJL-DTWKUNHWSA-N	0	0	198.291	0.716	10	30		ACEERN
N#C[C@H]1CN([C@H]2CCSC2)CCO1	259862135	351881286	/nfs/dbraw/zinc/88/12/86/351881286.db2.gz	MQPWFEUPRVNYJL-IUCAKERBSA-N	0	0	198.291	0.716	10	30		ACEERN
N#C[C@H]1CN([C@@H]2CCSC2)CCO1	259862131	351881290	/nfs/dbraw/zinc/88/12/90/351881290.db2.gz	MQPWFEUPRVNYJL-BDAKNGLRSA-N	0	0	198.291	0.716	10	30		ACEERN
N#Cc1c(N)cncc1O	259884907	351881316	/nfs/dbraw/zinc/88/13/16/351881316.db2.gz	BOBRILWIQOWPFV-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
N#C[C@@H]1CN([C@@H]2CCSC2)CCO1	259862137	351881439	/nfs/dbraw/zinc/88/14/39/351881439.db2.gz	MQPWFEUPRVNYJL-RKDXNWHRSA-N	0	0	198.291	0.716	10	30		ACEERN
COc1ncc([C@@H](N)C#N)s1	259915012	351881861	/nfs/dbraw/zinc/88/18/61/351881861.db2.gz	ZINSMVTYGYZZPI-BYPYZUCNSA-N	0	0	169.209	0.675	10	30		ACEERN
N#CCCC(=O)c1cncnc1	259903560	351881982	/nfs/dbraw/zinc/88/19/82/351881982.db2.gz	XVMDZFCZSUOQFT-UHFFFAOYSA-N	0	0	161.164	0.963	10	30		ACEERN
COc1ncc([C@H](N)C#N)s1	259915016	351882080	/nfs/dbraw/zinc/88/20/80/351882080.db2.gz	ZINSMVTYGYZZPI-SCSAIBSYSA-N	0	0	169.209	0.675	10	30		ACEERN
Cc1cnc([C@@H](N)C#N)s1	259989564	351882394	/nfs/dbraw/zinc/88/23/94/351882394.db2.gz	FERJRLABLAOTNL-YFKPBYRVSA-N	0	0	153.210	0.975	10	30		ACEERN
COC(=O)c1cnc(NCC#N)nc1	260062812	351882611	/nfs/dbraw/zinc/88/26/11/351882611.db2.gz	AYIBXEXRFQVCML-UHFFFAOYSA-N	0	0	192.178	0.199	10	30		ACEERN
N#C[C@@H](N)[C@@H]1CCCCO1	259999840	351882722	/nfs/dbraw/zinc/88/27/22/351882722.db2.gz	GXANZVBPECVESH-RQJHMYQMSA-N	0	0	140.186	0.406	10	30		ACEERN
N#C[C@H](N)[C@H]1CCCCO1	259999834	351882755	/nfs/dbraw/zinc/88/27/55/351882755.db2.gz	GXANZVBPECVESH-NKWVEPMBSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@H](CC#N)NC(=O)c1cccnn1	260011125	351882804	/nfs/dbraw/zinc/88/28/04/351882804.db2.gz	NWMFEVQEOLOLCD-SSDOTTSWSA-N	0	0	190.206	0.509	10	30		ACEERN
N#C[C@@H](N)[C@H]1CCCCO1	259999837	351882842	/nfs/dbraw/zinc/88/28/42/351882842.db2.gz	GXANZVBPECVESH-RNFRBKRXSA-N	0	0	140.186	0.406	10	30		ACEERN
N#C[C@H](N)[C@@H]1CCCCO1	259999832	351882894	/nfs/dbraw/zinc/88/28/94/351882894.db2.gz	GXANZVBPECVESH-BQBZGAKWSA-N	0	0	140.186	0.406	10	30		ACEERN
Cc1cnc([C@H](N)C#N)s1	259989561	351882938	/nfs/dbraw/zinc/88/29/38/351882938.db2.gz	FERJRLABLAOTNL-RXMQYKEDSA-N	0	0	153.210	0.975	10	30		ACEERN
CCc1oncc1C(=O)NCC#N	260119969	351883360	/nfs/dbraw/zinc/88/33/60/351883360.db2.gz	RJCRHEKOZJPBNF-UHFFFAOYSA-N	0	0	179.179	0.490	10	30		ACEERN
COc1nc(C)cc(NCC#N)n1	260175516	351883378	/nfs/dbraw/zinc/88/33/78/351883378.db2.gz	PIVWXOBBXCXFIO-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
C#CC(=O)N(C)C1CCC1	306492712	351937666	/nfs/dbraw/zinc/93/76/66/351937666.db2.gz	YEPKIWYPGXVKRF-UHFFFAOYSA-N	0	0	137.182	0.631	10	30		ACEERN
CC(C)N1CC(NCC#N)C1	260219043	351884393	/nfs/dbraw/zinc/88/43/93/351884393.db2.gz	SKOMDYNBOGHVAZ-UHFFFAOYSA-N	0	0	153.229	0.192	10	30		ACEERN
Cc1ccc(C(=O)NCC#N)nn1	260257691	351884029	/nfs/dbraw/zinc/88/40/29/351884029.db2.gz	XPHFBVDPVLJJLE-UHFFFAOYSA-N	0	0	176.179	0.038	10	30		ACEERN
N#CCCn1cccc(C#N)c1=O	260192729	351884063	/nfs/dbraw/zinc/88/40/63/351884063.db2.gz	USZOOQXBRRUXCV-UHFFFAOYSA-N	0	0	173.175	0.634	10	30		ACEERN
COc1cc(C)nc(NCC#N)n1	260271488	351884081	/nfs/dbraw/zinc/88/40/81/351884081.db2.gz	UKYGZGKESVTVBW-UHFFFAOYSA-N	0	0	178.195	0.729	10	30		ACEERN
Cc1cnoc1C(=O)N[C@H](C)C#N	260212894	351884186	/nfs/dbraw/zinc/88/41/86/351884186.db2.gz	VXCXKFCTMXKBJJ-ZCFIWIBFSA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1cnoc1C(=O)N[C@@H](C)C#N	260212891	351884144	/nfs/dbraw/zinc/88/41/44/351884144.db2.gz	VXCXKFCTMXKBJJ-LURJTMIESA-N	0	0	179.179	0.625	10	30		ACEERN
Cc1cnoc1C(=O)NCC#N	260251866	351884202	/nfs/dbraw/zinc/88/42/02/351884202.db2.gz	XKACEOJXDBRYGA-UHFFFAOYSA-N	0	0	165.152	0.236	10	30		ACEERN
C[C@H](C#N)CNC(=O)c1cccnn1	260320883	351884732	/nfs/dbraw/zinc/88/47/32/351884732.db2.gz	ZMXDSRRBWORMJN-SSDOTTSWSA-N	0	0	190.206	0.366	10	30		ACEERN
N#CCO[C@H]1CCCOC1	260289765	351884746	/nfs/dbraw/zinc/88/47/46/351884746.db2.gz	ASLUYWMUTPTRSR-ZETCQYMHSA-N	0	0	141.170	0.706	10	30		ACEERN
C[C@@H](C#N)CNC(=O)c1cccnn1	260320888	351884795	/nfs/dbraw/zinc/88/47/95/351884795.db2.gz	ZMXDSRRBWORMJN-ZETCQYMHSA-N	0	0	190.206	0.366	10	30		ACEERN
N#CCO[C@@H]1CCCOC1	260289761	351884866	/nfs/dbraw/zinc/88/48/66/351884866.db2.gz	ASLUYWMUTPTRSR-SSDOTTSWSA-N	0	0	141.170	0.706	10	30		ACEERN
CC[C@@H](C#N)NC(=O)c1cccnn1	260280174	351885013	/nfs/dbraw/zinc/88/50/13/351885013.db2.gz	YHVQSXYAOATBHE-ZETCQYMHSA-N	0	0	190.206	0.509	10	30		ACEERN
CC[C@H](C#N)NC(=O)c1cccnn1	260280145	351885043	/nfs/dbraw/zinc/88/50/43/351885043.db2.gz	YHVQSXYAOATBHE-SSDOTTSWSA-N	0	0	190.206	0.509	10	30		ACEERN
COc1cc(C#N)cc(N)n1	260372742	351885051	/nfs/dbraw/zinc/88/50/51/351885051.db2.gz	ZTOOVKBCLGELNT-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
Cc1nccn1-c1ccnc(C#N)n1	260286314	351885064	/nfs/dbraw/zinc/88/50/64/351885064.db2.gz	AQOKKTIZJMMJMN-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
COc1c(N)ccnc1C#N	260421491	351885429	/nfs/dbraw/zinc/88/54/29/351885429.db2.gz	HQBVTKMEBMWVEL-UHFFFAOYSA-N	0	0	149.153	0.544	10	30		ACEERN
N#Cc1cccc([C@@H]2CNC(=O)N2)c1	260602543	351885743	/nfs/dbraw/zinc/88/57/43/351885743.db2.gz	BEGXUZFOYLMGDP-VIFPVBQESA-N	0	0	187.202	0.912	10	30		ACEERN
N#C[C@]1([C@H]2CCOC2)CCCN1	260651206	351885804	/nfs/dbraw/zinc/88/58/04/351885804.db2.gz	NDFGYICFNOSCGH-IUCAKERBSA-N	0	0	166.224	0.669	10	30		ACEERN
N#C[C@@]1(CCO)CCCN1	260780790	351885848	/nfs/dbraw/zinc/88/58/48/351885848.db2.gz	ZPAQEKZXINMYMA-ZETCQYMHSA-N	0	0	140.186	0.015	10	30		ACEERN
N#C[C@]1(CCO)CCCCN1	260676554	351885950	/nfs/dbraw/zinc/88/59/50/351885950.db2.gz	PHUSHIDDUBOTPJ-MRVPVSSYSA-N	0	0	154.213	0.405	10	30		ACEERN
COCC[C@]1(C#N)CCCN1	260755216	351886041	/nfs/dbraw/zinc/88/60/41/351886041.db2.gz	XFUYITGBRBJZDS-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
N#C[C@]1([C@@H]2CCOC2)CCCN1	260651202	351886050	/nfs/dbraw/zinc/88/60/50/351886050.db2.gz	NDFGYICFNOSCGH-BDAKNGLRSA-N	0	0	166.224	0.669	10	30		ACEERN
N#C[C@]1(CCCO)CCCCN1	260745396	351886130	/nfs/dbraw/zinc/88/61/30/351886130.db2.gz	WKWPXYQBIJRNJD-SECBINFHSA-N	0	0	168.240	0.795	10	30		ACEERN
N#C[C@@]1(CCO)CCCCN1	260676556	351886185	/nfs/dbraw/zinc/88/61/85/351886185.db2.gz	PHUSHIDDUBOTPJ-QMMMGPOBSA-N	0	0	154.213	0.405	10	30		ACEERN
N#Cc1cn[nH]c(=S)c1	260706956	351886196	/nfs/dbraw/zinc/88/61/96/351886196.db2.gz	VGNYLFPDSQYFLA-UHFFFAOYSA-N	0	0	137.167	0.637	10	30		ACEERN
N#C[C@@]1([C@@H]2CCOC2)CCCN1	260651209	351886230	/nfs/dbraw/zinc/88/62/30/351886230.db2.gz	NDFGYICFNOSCGH-RKDXNWHRSA-N	0	0	166.224	0.669	10	30		ACEERN
N#C[C@]1(CCCO)CCCN1	260780893	351886290	/nfs/dbraw/zinc/88/62/90/351886290.db2.gz	ZQDTYLVTXBOHDP-MRVPVSSYSA-N	0	0	154.213	0.405	10	30		ACEERN
COCC[C@@]1(C#N)CCCN1	260755214	351886298	/nfs/dbraw/zinc/88/62/98/351886298.db2.gz	XFUYITGBRBJZDS-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#C[C@]1(CCO)CCCN1	260780787	351886306	/nfs/dbraw/zinc/88/63/06/351886306.db2.gz	ZPAQEKZXINMYMA-SSDOTTSWSA-N	0	0	140.186	0.015	10	30		ACEERN
N#C[C@@]1([C@H]2CCOC2)CCCN1	260651204	351886340	/nfs/dbraw/zinc/88/63/40/351886340.db2.gz	NDFGYICFNOSCGH-DTWKUNHWSA-N	0	0	166.224	0.669	10	30		ACEERN
N#C[C@@]1(CCCO)CCCN1	260780895	351886344	/nfs/dbraw/zinc/88/63/44/351886344.db2.gz	ZQDTYLVTXBOHDP-QMMMGPOBSA-N	0	0	154.213	0.405	10	30		ACEERN
N#C[C@@]1(CCCO)CCCCN1	260745399	351886351	/nfs/dbraw/zinc/88/63/51/351886351.db2.gz	WKWPXYQBIJRNJD-VIFPVBQESA-N	0	0	168.240	0.795	10	30		ACEERN
C[NH2+]Cc1ncc(C#N)s1	260851508	351886591	/nfs/dbraw/zinc/88/65/91/351886591.db2.gz	HMKVJMHEJUFMGF-UHFFFAOYSA-N	0	0	153.210	0.734	10	30		ACEERN
Cc1nnc(C#N)nc1C	260845799	351886642	/nfs/dbraw/zinc/88/66/42/351886642.db2.gz	ZOVPYTUNLZFWCF-UHFFFAOYSA-N	0	0	134.142	0.360	10	30		ACEERN
C[C@](N)(C#N)C(F)F	260902125	351886878	/nfs/dbraw/zinc/88/68/78/351886878.db2.gz	RDDJBXGJXJVYNF-BYPYZUCNSA-N	0	0	120.102	0.492	10	30		ACEERN
C[C@@](N)(C#N)C(F)F	260902127	351886886	/nfs/dbraw/zinc/88/68/86/351886886.db2.gz	RDDJBXGJXJVYNF-SCSAIBSYSA-N	0	0	120.102	0.492	10	30		ACEERN
CN1CCN(CC2CC2)C[C@@H]1C#N	261005911	351887188	/nfs/dbraw/zinc/88/71/88/351887188.db2.gz	UUKXDTHIHUPDON-JTQLQIEISA-N	0	0	179.267	0.536	10	30		ACEERN
N#C[C@@H]1COCCN1C1CCC1	260951479	351887275	/nfs/dbraw/zinc/88/72/75/351887275.db2.gz	GZQRYDWCDXSMLG-SECBINFHSA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@H]1COCC[C@]1(N)C#N	260981881	351887314	/nfs/dbraw/zinc/88/73/14/351887314.db2.gz	WIUZEUDHYXTPOD-BQBZGAKWSA-N	0	0	140.186	0.264	10	30		ACEERN
N#CCNC1CSC1	260971595	351887412	/nfs/dbraw/zinc/88/74/12/351887412.db2.gz	LBBWHVQUCZEJAM-UHFFFAOYSA-N	0	0	128.200	0.215	10	30		ACEERN
N#CCNc1ccncc1C#N	260993438	351887457	/nfs/dbraw/zinc/88/74/57/351887457.db2.gz	QTVNUAQJIBWAEL-UHFFFAOYSA-N	0	0	158.164	0.889	10	30		ACEERN
C[C@@H]1COCC[C@@]1(N)C#N	260981883	351887477	/nfs/dbraw/zinc/88/74/77/351887477.db2.gz	WIUZEUDHYXTPOD-RNFRBKRXSA-N	0	0	140.186	0.264	10	30		ACEERN
N#C[C@]1(N)CC[C@@H]2C[C@@H]21	260933046	351887508	/nfs/dbraw/zinc/88/75/08/351887508.db2.gz	MHPKUCZTTCZCME-DSYKOEDSSA-N	0	0	122.171	0.637	10	30		ACEERN
C[C@H]1COCC[C@@]1(N)C#N	260981882	351887542	/nfs/dbraw/zinc/88/75/42/351887542.db2.gz	WIUZEUDHYXTPOD-NKWVEPMBSA-N	0	0	140.186	0.264	10	30		ACEERN
N#C[C@]1(N)CC[C@H]2C[C@H]21	260933052	351887615	/nfs/dbraw/zinc/88/76/15/351887615.db2.gz	MHPKUCZTTCZCME-RRKCRQDMSA-N	0	0	122.171	0.637	10	30		ACEERN
Cc1nn(C)c(F)c1C#N	260963892	351887660	/nfs/dbraw/zinc/88/76/60/351887660.db2.gz	JIORRBGQHZYOAW-UHFFFAOYSA-N	0	0	139.133	0.739	10	30		ACEERN
N#C[C@H]1COCCN1C1CCC1	260951483	351887694	/nfs/dbraw/zinc/88/76/94/351887694.db2.gz	GZQRYDWCDXSMLG-VIFPVBQESA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@@H]1COCC[C@]1(N)C#N	260981884	351887698	/nfs/dbraw/zinc/88/76/98/351887698.db2.gz	WIUZEUDHYXTPOD-RQJHMYQMSA-N	0	0	140.186	0.264	10	30		ACEERN
N#CC[C@H]1CCN(C(N)=O)C1	260976146	351887708	/nfs/dbraw/zinc/88/77/08/351887708.db2.gz	LZUBQKWHUUMJQS-LURJTMIESA-N	0	0	153.185	0.301	10	30		ACEERN
CCn1ncc(C#N)c1F	260944702	351887749	/nfs/dbraw/zinc/88/77/49/351887749.db2.gz	ZXQPBTXETQXRCB-UHFFFAOYSA-N	0	0	139.133	0.914	10	30		ACEERN
N#CC[C@@H]1CCN(C(N)=O)C1	260976148	351887800	/nfs/dbraw/zinc/88/78/00/351887800.db2.gz	LZUBQKWHUUMJQS-ZCFIWIBFSA-N	0	0	153.185	0.301	10	30		ACEERN
N#Cc1cnc(C=O)s1	261009576	351888068	/nfs/dbraw/zinc/88/80/68/351888068.db2.gz	VWJUWBCLDNWBND-UHFFFAOYSA-N	0	0	138.151	0.827	10	30		ACEERN
C[C@H]1CN([C@H](C)CC#N)CC(=O)N1	261033132	351888101	/nfs/dbraw/zinc/88/81/01/351888101.db2.gz	GDFANRNOKCWRNT-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
CC(C)(C#N)N1CC[C@@H](O)C1	261048356	351888115	/nfs/dbraw/zinc/88/81/15/351888115.db2.gz	FGMYYFWMYHNRHT-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
N#CC=C1NNC(=S)N1	261054719	351888176	/nfs/dbraw/zinc/88/81/76/351888176.db2.gz	NBEHNTKBYFWRHG-UHFFFAOYSA-N	0	0	140.171	0.159	10	30		ACEERN
CN1CCN(CC2CC2)C[C@H]1C#N	261005912	351888228	/nfs/dbraw/zinc/88/82/28/351888228.db2.gz	UUKXDTHIHUPDON-SNVBAGLBSA-N	0	0	179.267	0.536	10	30		ACEERN
C[C@H]1CN([C@@H](C)CC#N)CC(=O)N1	261033184	351888322	/nfs/dbraw/zinc/88/83/22/351888322.db2.gz	GDFANRNOKCWRNT-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
N#CC1(CN2CCC2)CC1	261036756	351888327	/nfs/dbraw/zinc/88/83/27/351888327.db2.gz	BYOGIMNISPDSMW-UHFFFAOYSA-N	0	0	136.198	0.996	10	30		ACEERN
CC(C)(C#N)N1CC[C@H](O)C1	261048359	351888353	/nfs/dbraw/zinc/88/83/53/351888353.db2.gz	FGMYYFWMYHNRHT-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H](CC#N)N1CC(=O)N[C@H](C)C1	261033151	351888368	/nfs/dbraw/zinc/88/83/68/351888368.db2.gz	GDFANRNOKCWRNT-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
CC(C)n1cc([C@@H](N)C#N)nn1	261031980	351888391	/nfs/dbraw/zinc/88/83/91/351888391.db2.gz	BAUZHSHJLCSLDI-LURJTMIESA-N	0	0	165.200	0.382	10	30		ACEERN
CC(C)n1cc([C@H](N)C#N)nn1	261031999	351888456	/nfs/dbraw/zinc/88/84/56/351888456.db2.gz	BAUZHSHJLCSLDI-ZCFIWIBFSA-N	0	0	165.200	0.382	10	30		ACEERN
CCc1nc(C#N)cc(OC)n1	261042376	351888460	/nfs/dbraw/zinc/88/84/60/351888460.db2.gz	DANKKGZXFMEHNE-UHFFFAOYSA-N	0	0	163.180	0.919	10	30		ACEERN
C[C@@H]1CN([C@H](C)CC#N)CC(=O)N1	261033109	351888465	/nfs/dbraw/zinc/88/84/65/351888465.db2.gz	GDFANRNOKCWRNT-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1CN(CCC#N)CC(=O)N1C	261073884	351888846	/nfs/dbraw/zinc/88/88/46/351888846.db2.gz	QBOBKIZHJZLVFV-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C[C@H](C#N)CN1CCCN(C)C1=O	261110840	351888980	/nfs/dbraw/zinc/88/89/80/351888980.db2.gz	GVBNLSQPCPOPJA-MRVPVSSYSA-N	0	0	181.239	0.904	10	30		ACEERN
C[C@@H](C#N)CN1CCCN(C)C1=O	261110843	351888983	/nfs/dbraw/zinc/88/89/83/351888983.db2.gz	GVBNLSQPCPOPJA-QMMMGPOBSA-N	0	0	181.239	0.904	10	30		ACEERN
CCN(CC#N)C1COC1	261106486	351889139	/nfs/dbraw/zinc/88/91/39/351889139.db2.gz	FYWYPHJFGLAPPB-UHFFFAOYSA-N	0	0	140.186	0.231	10	30		ACEERN
N#CCCN1C(=O)[C@H]2CC[C@@H]2C1=O	261102161	351889246	/nfs/dbraw/zinc/88/92/46/351889246.db2.gz	YQSZVLUYDHLCFU-BQBZGAKWSA-N	0	0	178.191	0.295	10	30		ACEERN
N#CCCN1CCN(C2CC2)C(=O)C1	261082353	351889249	/nfs/dbraw/zinc/88/92/49/351889249.db2.gz	SEGJPXHFBATFJP-UHFFFAOYSA-N	0	0	193.250	0.207	10	30		ACEERN
N#CCCN1C(=O)[C@@H]2CC[C@H]2C1=O	261102163	351889252	/nfs/dbraw/zinc/88/92/52/351889252.db2.gz	YQSZVLUYDHLCFU-RNFRBKRXSA-N	0	0	178.191	0.295	10	30		ACEERN
N#C[C@H](CO)C[C@@H]1CCOC1	261160198	351889509	/nfs/dbraw/zinc/88/95/09/351889509.db2.gz	WSPPJUROIJWGDG-JGVFFNPUSA-N	0	0	155.197	0.545	10	30		ACEERN
COC(=O)c1cc(C)nn1CC#N	261147888	351889543	/nfs/dbraw/zinc/88/95/43/351889543.db2.gz	QPHKQRKFHKHHOJ-UHFFFAOYSA-N	0	0	179.179	0.502	10	30		ACEERN
N#C[C@@H](CO)C[C@H]1CCOC1	261160201	351889585	/nfs/dbraw/zinc/88/95/85/351889585.db2.gz	WSPPJUROIJWGDG-SFYZADRCSA-N	0	0	155.197	0.545	10	30		ACEERN
N#C[C@@H](CO)C[C@@H]1CCOC1	261160205	351889672	/nfs/dbraw/zinc/88/96/72/351889672.db2.gz	WSPPJUROIJWGDG-YUMQZZPRSA-N	0	0	155.197	0.545	10	30		ACEERN
N#C[C@H](CO)C[C@H]1CCOC1	261160195	351889859	/nfs/dbraw/zinc/88/98/59/351889859.db2.gz	WSPPJUROIJWGDG-HTQZYQBOSA-N	0	0	155.197	0.545	10	30		ACEERN
Cc1nsc(NCC#N)n1	261142404	351889867	/nfs/dbraw/zinc/88/98/67/351889867.db2.gz	OQGGLBZSQVMASL-UHFFFAOYSA-N	0	0	154.198	0.782	10	30		ACEERN
N#Cc1ccc(N)c(=O)[n-]1	261188206	351890189	/nfs/dbraw/zinc/89/01/89/351890189.db2.gz	MSQPSKIEXILZBQ-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
COc1cncc([C@@H](N)C#N)c1	261240089	351890238	/nfs/dbraw/zinc/89/02/38/351890238.db2.gz	ZPQMNCUXDOXGFY-QMMMGPOBSA-N	0	0	163.180	0.614	10	30		ACEERN
CCc1nnc(C#N)s1	261254716	351890273	/nfs/dbraw/zinc/89/02/73/351890273.db2.gz	HZATXZZOXJIDQL-UHFFFAOYSA-N	0	0	139.183	0.972	10	30		ACEERN
N#C[C@@H]1CC[C@@H](NC(N)=O)C1	261227379	351890277	/nfs/dbraw/zinc/89/02/77/351890277.db2.gz	XVPMFESSNPUJDZ-PHDIDXHHSA-N	0	0	153.185	0.347	10	30		ACEERN
COC(=O)c1nc(C#N)c(N(C)C)o1	261218712	351890281	/nfs/dbraw/zinc/89/02/81/351890281.db2.gz	UBBRRZJHKSJBBW-UHFFFAOYSA-N	0	0	195.178	0.399	10	30		ACEERN
COc1cncc([C@H](N)C#N)c1	261240088	351890334	/nfs/dbraw/zinc/89/03/34/351890334.db2.gz	ZPQMNCUXDOXGFY-MRVPVSSYSA-N	0	0	163.180	0.614	10	30		ACEERN
CCn1ncc([C@H](N)C#N)c1C	261205232	351890348	/nfs/dbraw/zinc/89/03/48/351890348.db2.gz	DVDDCRKMJDCJBP-MRVPVSSYSA-N	0	0	164.212	0.735	10	30		ACEERN
N#C[C@H]1CC[C@H](NC(N)=O)C1	261227381	351890471	/nfs/dbraw/zinc/89/04/71/351890471.db2.gz	XVPMFESSNPUJDZ-WDSKDSINSA-N	0	0	153.185	0.347	10	30		ACEERN
N#C[C@@H]1CC[C@H](NC(N)=O)C1	261227380	351890519	/nfs/dbraw/zinc/89/05/19/351890519.db2.gz	XVPMFESSNPUJDZ-RITPCOANSA-N	0	0	153.185	0.347	10	30		ACEERN
N#CC1(CCO)CCOCC1	261167094	351890536	/nfs/dbraw/zinc/89/05/36/351890536.db2.gz	XQZTXGNDORJLEV-UHFFFAOYSA-N	0	0	155.197	0.689	10	30		ACEERN
CCn1ncc([C@@H](N)C#N)c1C	261205233	351890586	/nfs/dbraw/zinc/89/05/86/351890586.db2.gz	DVDDCRKMJDCJBP-QMMMGPOBSA-N	0	0	164.212	0.735	10	30		ACEERN
C[C@H](O)C[C@@]1(C#N)CCOC1	261331269	351890894	/nfs/dbraw/zinc/89/08/94/351890894.db2.gz	UXUKVEFGHLBHGN-JGVFFNPUSA-N	0	0	155.197	0.688	10	30		ACEERN
C[C@H](O)C[C@]1(C#N)CCOC1	261331271	351890922	/nfs/dbraw/zinc/89/09/22/351890922.db2.gz	UXUKVEFGHLBHGN-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
N#CCC[C@H]1CCNC1=O	261323206	351890939	/nfs/dbraw/zinc/89/09/39/351890939.db2.gz	LTWVOHNAXOIRKI-LURJTMIESA-N	0	0	138.170	0.426	10	30		ACEERN
C[C@@H](O)C[C@@]1(C#N)CCOC1	261331268	351890983	/nfs/dbraw/zinc/89/09/83/351890983.db2.gz	UXUKVEFGHLBHGN-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
N#CCC[C@@H]1CCNC1=O	261323207	351891100	/nfs/dbraw/zinc/89/11/00/351891100.db2.gz	LTWVOHNAXOIRKI-ZCFIWIBFSA-N	0	0	138.170	0.426	10	30		ACEERN
C[C@@]1(F)CCN(CC#N)C1	261318680	351891228	/nfs/dbraw/zinc/89/12/28/351891228.db2.gz	GCCMMIPKBLSULS-SSDOTTSWSA-N	0	0	142.177	0.944	10	30		ACEERN
C[C@@H](O)C[C@]1(C#N)CCOC1	261331270	351891262	/nfs/dbraw/zinc/89/12/62/351891262.db2.gz	UXUKVEFGHLBHGN-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
N#CCNc1cc2c(nn1)CCC2	261333522	351891482	/nfs/dbraw/zinc/89/14/82/351891482.db2.gz	XMPVLFWDHRPMBM-UHFFFAOYSA-N	0	0	174.207	0.901	10	30		ACEERN
C[C@H]1CCN(CC#N)C[C@H]1O	299890981	351893333	/nfs/dbraw/zinc/89/33/33/351893333.db2.gz	CBCYQYMVPSTLKY-JGVFFNPUSA-N	0	0	154.213	0.213	10	30		ACEERN
CNC(=O)[C@H]1CCCN([C@H](C)C#N)C1	299962860	351894045	/nfs/dbraw/zinc/89/40/45/351894045.db2.gz	PGKATPZTVGLVPA-BDAKNGLRSA-N	0	0	195.266	0.356	10	30		ACEERN
CO[C@H]1CN(CC#N)CC[C@H]1C	299892622	351894077	/nfs/dbraw/zinc/89/40/77/351894077.db2.gz	BKMXMYNQQXFGBG-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
C=CCN1C[C@@H](CO)O[C@H](C)C1	299957251	351894302	/nfs/dbraw/zinc/89/43/02/351894302.db2.gz	FDGQLFOMXCAUGP-BDAKNGLRSA-N	0	0	171.240	0.254	10	30		ACEERN
CO[C@@H]1CN(CC#N)CC[C@H]1C	299892623	351894334	/nfs/dbraw/zinc/89/43/34/351894334.db2.gz	BKMXMYNQQXFGBG-RKDXNWHRSA-N	0	0	168.240	0.867	10	30		ACEERN
CNC(=O)[C@@H]1CCCN([C@H](C)C#N)C1	299962862	351894427	/nfs/dbraw/zinc/89/44/27/351894427.db2.gz	PGKATPZTVGLVPA-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@H](C#N)N1CC[C@](C)(O)C1	300014353	351894932	/nfs/dbraw/zinc/89/49/32/351894932.db2.gz	COOCAVCOAWMETH-SFYZADRCSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@@H](C#N)N1CC[C@](C)(O)C1	300014354	351895144	/nfs/dbraw/zinc/89/51/44/351895144.db2.gz	COOCAVCOAWMETH-YUMQZZPRSA-N	0	0	154.213	0.355	10	30		ACEERN
C[C@H](C#N)N1CC[C@](C)(C(N)=O)C1	300351865	351895571	/nfs/dbraw/zinc/89/55/71/351895571.db2.gz	FBGGJPYADVTZOE-APPZFPTMSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](C#N)N1CC[C@](C)(C(N)=O)C1	300351866	351895710	/nfs/dbraw/zinc/89/57/10/351895710.db2.gz	FBGGJPYADVTZOE-CBAPKCEASA-N	0	0	181.239	0.096	10	30		ACEERN
CNC(=O)[C@]1(C)CCN([C@H](C)C#N)C1	300399048	351896582	/nfs/dbraw/zinc/89/65/82/351896582.db2.gz	YMCBDUBJJWUNAO-PSASIEDQSA-N	0	0	195.266	0.356	10	30		ACEERN
CNC(=O)[C@@]1(C)CCN([C@H](C)C#N)C1	300399049	351896647	/nfs/dbraw/zinc/89/66/47/351896647.db2.gz	YMCBDUBJJWUNAO-SCZZXKLOSA-N	0	0	195.266	0.356	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCOC[C@@H]1C	300909616	351898235	/nfs/dbraw/zinc/89/82/35/351898235.db2.gz	XQFJMIADSWYJIY-DTWKUNHWSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCNC(=O)[C@H]1CCOC[C@@H]1C	300909617	351898244	/nfs/dbraw/zinc/89/82/44/351898244.db2.gz	XQFJMIADSWYJIY-IUCAKERBSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCNC(=O)[C@H]1CCOC[C@H]1C	300909615	351898301	/nfs/dbraw/zinc/89/83/01/351898301.db2.gz	XQFJMIADSWYJIY-BDAKNGLRSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCOC[C@H]1C	300909618	351898363	/nfs/dbraw/zinc/89/83/63/351898363.db2.gz	XQFJMIADSWYJIY-RKDXNWHRSA-N	0	0	183.251	0.961	10	30		ACEERN
C#CCNc1ccc(=O)[nH]c1	306147763	351899895	/nfs/dbraw/zinc/89/98/95/351899895.db2.gz	AAOXUBKQWKAKDZ-UHFFFAOYSA-N	0	0	148.165	0.832	10	30		ACEERN
CN(C)C(=O)[C@@H]1CCCN1CC#N	306153449	351900751	/nfs/dbraw/zinc/90/07/51/351900751.db2.gz	APIHFTQZWSWCKY-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
CCCCN1CCN(C)[C@H](C#N)C1	306155993	351901274	/nfs/dbraw/zinc/90/12/74/351901274.db2.gz	KYJJEQDZLJNHKC-SNVBAGLBSA-N	0	0	181.283	0.926	10	30		ACEERN
CCCCN1CCN(C)[C@@H](C#N)C1	306155992	351901332	/nfs/dbraw/zinc/90/13/32/351901332.db2.gz	KYJJEQDZLJNHKC-JTQLQIEISA-N	0	0	181.283	0.926	10	30		ACEERN
N#CC1(C(=O)N2CC2)CCCC1	306156457	351901448	/nfs/dbraw/zinc/90/14/48/351901448.db2.gz	LDYJJJCZJLJMEH-UHFFFAOYSA-N	0	0	164.208	0.913	10	30		ACEERN
C=CCN1CC(=O)N(C)[C@@H](C)C1	306156107	351901492	/nfs/dbraw/zinc/90/14/92/351901492.db2.gz	ITYDOJJJMYDNPO-QMMMGPOBSA-N	0	0	168.240	0.335	10	30		ACEERN
C=CCN1CC(=O)N(C)[C@H](C)C1	306156105	351901571	/nfs/dbraw/zinc/90/15/71/351901571.db2.gz	ITYDOJJJMYDNPO-MRVPVSSYSA-N	0	0	168.240	0.335	10	30		ACEERN
C#CC[C@@H](C)Nc1ccc(=O)[nH]n1	306156935	351902136	/nfs/dbraw/zinc/90/21/36/351902136.db2.gz	LPDANPWUMZREAQ-SSDOTTSWSA-N	0	0	177.207	0.594	10	30		ACEERN
CNC(=O)CC1(C#N)CCC1	306157972	351903213	/nfs/dbraw/zinc/90/32/13/351903213.db2.gz	AHJHWDFOLBAVEC-UHFFFAOYSA-N	0	0	152.197	0.816	10	30		ACEERN
CC#CCN1C[C@@H](F)C[C@H]1CO	306160885	351903404	/nfs/dbraw/zinc/90/34/04/351903404.db2.gz	ULFMKCLORPUMQO-IUCAKERBSA-N	0	0	171.215	0.414	10	30		ACEERN
C#CCON=c1[n-]cnc(N)c1Cl	306158004	351903458	/nfs/dbraw/zinc/90/34/58/351903458.db2.gz	CZGAPQUKXCVPCV-UHFFFAOYSA-N	0	0	198.613	0.689	10	30		ACEERN
C=CCN1CCNC(=O)[C@H]1CC	306163678	351903976	/nfs/dbraw/zinc/90/39/76/351903976.db2.gz	HUCDGZRSPFYDQF-MRVPVSSYSA-N	0	0	168.240	0.383	10	30		ACEERN
C=CCN1CCNC(=O)[C@@H]1CC	306163681	351904049	/nfs/dbraw/zinc/90/40/49/351904049.db2.gz	HUCDGZRSPFYDQF-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
COC1([C@@H](N)C#N)CCCC1	306173489	351904908	/nfs/dbraw/zinc/90/49/08/351904908.db2.gz	GODOKZRKIWQRJA-ZETCQYMHSA-N	0	0	154.213	0.796	10	30		ACEERN
COC1([C@H](N)C#N)CCCC1	306173488	351904927	/nfs/dbraw/zinc/90/49/27/351904927.db2.gz	GODOKZRKIWQRJA-SSDOTTSWSA-N	0	0	154.213	0.796	10	30		ACEERN
C=C(C)CCn1cnn(C)c1=O	306195666	351905716	/nfs/dbraw/zinc/90/57/16/351905716.db2.gz	BEOFGRYEVKQDAZ-UHFFFAOYSA-N	0	0	167.212	0.548	10	30		ACEERN
CC(C)[C@@H]1C[C@@H]1C(=O)NCC#N	306198725	351906507	/nfs/dbraw/zinc/90/65/07/351906507.db2.gz	YQOYCAKLSRAWRN-YUMQZZPRSA-N	0	0	166.224	0.918	10	30		ACEERN
CC(C)[C@@H]1C[C@H]1C(=O)NCC#N	306198721	351906520	/nfs/dbraw/zinc/90/65/20/351906520.db2.gz	YQOYCAKLSRAWRN-JGVFFNPUSA-N	0	0	166.224	0.918	10	30		ACEERN
CC(C)[C@H]1C[C@H]1C(=O)NCC#N	306198719	351906558	/nfs/dbraw/zinc/90/65/58/351906558.db2.gz	YQOYCAKLSRAWRN-HTQZYQBOSA-N	0	0	166.224	0.918	10	30		ACEERN
CC(C)[C@H]1C[C@@H]1C(=O)NCC#N	306198723	351906600	/nfs/dbraw/zinc/90/66/00/351906600.db2.gz	YQOYCAKLSRAWRN-SFYZADRCSA-N	0	0	166.224	0.918	10	30		ACEERN
CC[C@]1(C=O)CCS(=O)(=O)C1	306221086	351909375	/nfs/dbraw/zinc/90/93/75/351909375.db2.gz	VMGNAVTYHTZTKN-SSDOTTSWSA-N	0	0	176.237	0.400	10	30		ACEERN
CC[C@@]1(C=O)CCS(=O)(=O)C1	306221087	351909491	/nfs/dbraw/zinc/90/94/91/351909491.db2.gz	VMGNAVTYHTZTKN-ZETCQYMHSA-N	0	0	176.237	0.400	10	30		ACEERN
C#CCON=c1[nH]cc(C)cc1N	306226611	351910604	/nfs/dbraw/zinc/91/06/04/351910604.db2.gz	GRERRZIRFXYIQV-UHFFFAOYSA-N	0	0	177.207	0.949	10	30		ACEERN
CN(CC#N)C(=O)c1nccs1	306226990	351910623	/nfs/dbraw/zinc/91/06/23/351910623.db2.gz	GLSHJBPPJMARPU-UHFFFAOYSA-N	0	0	181.220	0.739	10	30		ACEERN
Cc1ncccc1C/C(N)=N/O	306226908	351910639	/nfs/dbraw/zinc/91/06/39/351910639.db2.gz	CUAZMDNUGMKYOE-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
N#C[C@@H]1COCCN1CCCF	306236776	351911165	/nfs/dbraw/zinc/91/11/65/351911165.db2.gz	FJQLOCLDHQZBFA-MRVPVSSYSA-N	0	0	172.203	0.570	10	30		ACEERN
N#C[C@H]1COCCN1CCCF	306236779	351911383	/nfs/dbraw/zinc/91/13/83/351911383.db2.gz	FJQLOCLDHQZBFA-QMMMGPOBSA-N	0	0	172.203	0.570	10	30		ACEERN
C[C@@]1(C(N)=O)CCCCN1CC#N	306234445	351911389	/nfs/dbraw/zinc/91/13/89/351911389.db2.gz	DHUZCIWWSDANBQ-VIFPVBQESA-N	0	0	181.239	0.240	10	30		ACEERN
CN(CC#N)C(=O)c1cc(F)c[nH]1	306238593	351911715	/nfs/dbraw/zinc/91/17/15/351911715.db2.gz	MXKSQASECNKAFA-UHFFFAOYSA-N	0	0	181.170	0.749	10	30		ACEERN
CC(C)(C)NNC1=CC(=O)CN1	306240394	351912202	/nfs/dbraw/zinc/91/22/02/351912202.db2.gz	RHLPNUGJOURRES-UHFFFAOYSA-N	0	0	169.228	0.733	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H](O)C1	306242076	351912222	/nfs/dbraw/zinc/91/22/22/351912222.db2.gz	VHSAAFNQDNYOCP-QMMMGPOBSA-N	0	0	184.239	0.339	10	30		ACEERN
C#CC(=O)N[C@@]1(C#N)CC1(C)C	306240368	351912294	/nfs/dbraw/zinc/91/22/94/351912294.db2.gz	SWNZDRGGWMOYFS-SECBINFHSA-N	0	0	162.192	0.428	10	30		ACEERN
C#CC(=O)N[C@]1(C#N)CC1(C)C	306240369	351912315	/nfs/dbraw/zinc/91/23/15/351912315.db2.gz	SWNZDRGGWMOYFS-VIFPVBQESA-N	0	0	162.192	0.428	10	30		ACEERN
CC#CCNC(=O)N[C@@H]1C[C@H]1C	306258828	351912861	/nfs/dbraw/zinc/91/28/61/351912861.db2.gz	RKKLXIFDZGSXOA-HTQZYQBOSA-N	0	0	166.224	0.717	10	30		ACEERN
CCN1CCN([C@@H](C)C#N)CC1=O	306250772	351912896	/nfs/dbraw/zinc/91/28/96/351912896.db2.gz	ZIBVXLGKCXFWCI-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
CCN1CCN([C@H](C)C#N)CC1=O	306250771	351912901	/nfs/dbraw/zinc/91/29/01/351912901.db2.gz	ZIBVXLGKCXFWCI-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
CC#CCNC(=O)[C@@]1(C)CCCO1	306272603	351913618	/nfs/dbraw/zinc/91/36/18/351913618.db2.gz	XRYSNLLXFJCKHS-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
C=C(C)CCN1CCNC(=O)C1	306270020	351913723	/nfs/dbraw/zinc/91/37/23/351913723.db2.gz	TXVUCRWOQJCEDX-UHFFFAOYSA-N	0	0	168.240	0.384	10	30		ACEERN
CC#CCNC(=O)[C@]1(C)CCCO1	306272602	351914077	/nfs/dbraw/zinc/91/40/77/351914077.db2.gz	XRYSNLLXFJCKHS-JTQLQIEISA-N	0	0	181.235	0.695	10	30		ACEERN
CC#CCn1nc(OC)ccc1=O	306276298	351914282	/nfs/dbraw/zinc/91/42/82/351914282.db2.gz	DQRUDYQNDVEGHA-UHFFFAOYSA-N	0	0	178.191	0.275	10	30		ACEERN
C=C(C)CCN1C(=O)CN(C)C1=O	306276087	351914344	/nfs/dbraw/zinc/91/43/44/351914344.db2.gz	GTXABYGPOZDZPH-UHFFFAOYSA-N	0	0	182.223	0.847	10	30		ACEERN
CC#CCCn1nc(C)ccc1=O	306274353	351914463	/nfs/dbraw/zinc/91/44/63/351914463.db2.gz	BQXQMQPYJATTQV-UHFFFAOYSA-N	0	0	176.219	0.965	10	30		ACEERN
C=CC(=O)c1ncnn1CC	306286991	351916204	/nfs/dbraw/zinc/91/62/04/351916204.db2.gz	YHGJFYUBNDLCEO-UHFFFAOYSA-N	0	0	151.169	0.667	10	30		ACEERN
C=C(CC)Cn1cnc(N)n1	306286792	351916249	/nfs/dbraw/zinc/91/62/49/351916249.db2.gz	DXSBMOQGKPGLDN-UHFFFAOYSA-N	0	0	152.201	0.827	10	30		ACEERN
CC#CC(=O)N(C)C1CCOCC1	306286776	351916489	/nfs/dbraw/zinc/91/64/89/351916489.db2.gz	LAAYWUIFTZBQRG-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
CC(C)c1ncncc1C(=O)NO	306288371	351916914	/nfs/dbraw/zinc/91/69/14/351916914.db2.gz	MOUFZCFTMGQUFV-UHFFFAOYSA-N	0	0	181.195	0.719	10	30		ACEERN
C=CCCN1C(=O)C[C@@H](C)C1=O	306302484	351918727	/nfs/dbraw/zinc/91/87/27/351918727.db2.gz	BYUJFRKFDJBVPX-SSDOTTSWSA-N	0	0	167.208	0.958	10	30		ACEERN
C=CCNC(=O)N[C@@H]1C[C@@H]1C	306342245	351921403	/nfs/dbraw/zinc/92/14/03/351921403.db2.gz	ZNYVEAPPQYKPNB-NKWVEPMBSA-N	0	0	154.213	0.880	10	30		ACEERN
C[C@H](C#N)NC(=O)C1=CCC1	306346339	351921506	/nfs/dbraw/zinc/92/15/06/351921506.db2.gz	FRNYOKNBIGFZMZ-ZCFIWIBFSA-N	0	0	150.181	0.735	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@@H]1C	306342244	351921637	/nfs/dbraw/zinc/92/16/37/351921637.db2.gz	ZNYVEAPPQYKPNB-BQBZGAKWSA-N	0	0	154.213	0.880	10	30		ACEERN
CN(CC#N)C[C@H]1CCCC[C@H]1O	306341667	351921689	/nfs/dbraw/zinc/92/16/89/351921689.db2.gz	YAQKHAUYHZYRRX-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@H]1C	306342246	351921703	/nfs/dbraw/zinc/92/17/03/351921703.db2.gz	ZNYVEAPPQYKPNB-RQJHMYQMSA-N	0	0	154.213	0.880	10	30		ACEERN
CN(CC#N)C[C@H]1CCCC[C@@H]1O	306341670	351921723	/nfs/dbraw/zinc/92/17/23/351921723.db2.gz	YAQKHAUYHZYRRX-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
CN(CC#N)C[C@@H]1CCCC[C@H]1O	306341669	351921770	/nfs/dbraw/zinc/92/17/70/351921770.db2.gz	YAQKHAUYHZYRRX-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
CN(CC#N)C(=O)C1(C#N)CCC1	306355973	351922824	/nfs/dbraw/zinc/92/28/24/351922824.db2.gz	CUMSAJJPKMJHQZ-UHFFFAOYSA-N	0	0	177.207	0.662	10	30		ACEERN
C[C@@H]1CC[C@@H]1NC(=O)CC#N	306381232	351924228	/nfs/dbraw/zinc/92/42/28/351924228.db2.gz	VZSDPSDUTJYXLD-RQJHMYQMSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@H]1CC[C@H]1NC(=O)CC#N	306381230	351924366	/nfs/dbraw/zinc/92/43/66/351924366.db2.gz	VZSDPSDUTJYXLD-NKWVEPMBSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@@H]1CC[C@H]1NC(=O)CC#N	306381231	351924402	/nfs/dbraw/zinc/92/44/02/351924402.db2.gz	VZSDPSDUTJYXLD-RNFRBKRXSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@H]1CC[C@@H]1NC(=O)CC#N	306381229	351924525	/nfs/dbraw/zinc/92/45/25/351924525.db2.gz	VZSDPSDUTJYXLD-BQBZGAKWSA-N	0	0	152.197	0.815	10	30		ACEERN
C=C1CCN(S(=O)(=O)CC)CC1	306396547	351925357	/nfs/dbraw/zinc/92/53/57/351925357.db2.gz	IDYMPOXQJYSJKI-UHFFFAOYSA-N	0	0	189.280	0.988	10	30		ACEERN
C=CCNC(=O)c1nccc(C)n1	306399912	351925677	/nfs/dbraw/zinc/92/56/77/351925677.db2.gz	NYIDWESXGPYHSI-UHFFFAOYSA-N	0	0	177.207	0.701	10	30		ACEERN
C=CCn1cnc2[nH]ccc2c1=O	306391760	351925746	/nfs/dbraw/zinc/92/57/46/351925746.db2.gz	DJQNFQQIOHYNBF-UHFFFAOYSA-N	0	0	175.191	0.911	10	30		ACEERN
CC(C)(C#N)N1CC[C@@](F)(CO)C1	306413451	351926892	/nfs/dbraw/zinc/92/68/92/351926892.db2.gz	NITQAKNAOUQKPK-VIFPVBQESA-N	0	0	186.230	0.695	10	30		ACEERN
CC(C)(C#N)N1CC[C@](F)(CO)C1	306413450	351927109	/nfs/dbraw/zinc/92/71/09/351927109.db2.gz	NITQAKNAOUQKPK-SECBINFHSA-N	0	0	186.230	0.695	10	30		ACEERN
CN(CC#N)C1(CO)CCC1	306422529	351927490	/nfs/dbraw/zinc/92/74/90/351927490.db2.gz	FIWGJMGGQRYFJL-UHFFFAOYSA-N	0	0	154.213	0.357	10	30		ACEERN
CC#CCN1CC[C@](F)(CO)C1	306422929	351927525	/nfs/dbraw/zinc/92/75/25/351927525.db2.gz	HRGNZLYUCODCGK-SECBINFHSA-N	0	0	171.215	0.416	10	30		ACEERN
CC#CCN1CC[C@@](F)(CO)C1	306422930	351927818	/nfs/dbraw/zinc/92/78/18/351927818.db2.gz	HRGNZLYUCODCGK-VIFPVBQESA-N	0	0	171.215	0.416	10	30		ACEERN
C#CCON=c1nc(N)[nH]s1	306436485	351929688	/nfs/dbraw/zinc/92/96/88/351929688.db2.gz	DIOHZBLJCQOERF-UHFFFAOYSA-N	0	0	170.197	0.097	10	30		ACEERN
C[C@H]1COCCN(CC#N)C1	306437346	351929692	/nfs/dbraw/zinc/92/96/92/351929692.db2.gz	FIFXHEYCMHBUSP-MRVPVSSYSA-N	0	0	154.213	0.478	10	30		ACEERN
C#CC(=O)NCc1cncs1	306437043	351929710	/nfs/dbraw/zinc/92/97/10/351929710.db2.gz	DSMHLOLLDCWBFI-UHFFFAOYSA-N	0	0	166.205	0.393	10	30		ACEERN
C[C@@H]1COCCN(CC#N)C1	306437347	351929721	/nfs/dbraw/zinc/92/97/21/351929721.db2.gz	FIFXHEYCMHBUSP-QMMMGPOBSA-N	0	0	154.213	0.478	10	30		ACEERN
CC(C)CN1CCN(C)[C@H](C#N)C1	306438078	351930420	/nfs/dbraw/zinc/93/04/20/351930420.db2.gz	MGRGFMCVVZVIMQ-SNVBAGLBSA-N	0	0	181.283	0.782	10	30		ACEERN
C=C(C)Cn1nnn(C2CC2)c1=O	306439436	351930452	/nfs/dbraw/zinc/93/04/52/351930452.db2.gz	NBVCKAMUCYSDND-UHFFFAOYSA-N	0	0	180.211	0.351	10	30		ACEERN
CC(C)CN1CCN(C)[C@@H](C#N)C1	306438077	351930608	/nfs/dbraw/zinc/93/06/08/351930608.db2.gz	MGRGFMCVVZVIMQ-JTQLQIEISA-N	0	0	181.283	0.782	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCCO1	306447373	351931087	/nfs/dbraw/zinc/93/10/87/351931087.db2.gz	DTCJLZRTKIUSIJ-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
C[C@H](C#N)N1CC[C@@](F)(CO)C1	306447445	351931209	/nfs/dbraw/zinc/93/12/09/351931209.db2.gz	DYAGJAXUUONHSJ-SFYZADRCSA-N	0	0	172.203	0.305	10	30		ACEERN
C[C@@H](C#N)N1CC[C@](F)(CO)C1	306447442	351931223	/nfs/dbraw/zinc/93/12/23/351931223.db2.gz	DYAGJAXUUONHSJ-JGVFFNPUSA-N	0	0	172.203	0.305	10	30		ACEERN
C[C@@H](C#N)N1CC[C@@](F)(CO)C1	306447448	351931292	/nfs/dbraw/zinc/93/12/92/351931292.db2.gz	DYAGJAXUUONHSJ-YUMQZZPRSA-N	0	0	172.203	0.305	10	30		ACEERN
C[C@H](C#N)N1CC[C@](F)(CO)C1	306447439	351931345	/nfs/dbraw/zinc/93/13/45/351931345.db2.gz	DYAGJAXUUONHSJ-HTQZYQBOSA-N	0	0	172.203	0.305	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCCO1	306447369	351931377	/nfs/dbraw/zinc/93/13/77/351931377.db2.gz	DTCJLZRTKIUSIJ-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
N#CCC(=O)N1CCCO1	306444112	351931385	/nfs/dbraw/zinc/93/13/85/351931385.db2.gz	OBMUGZKFBCRIEA-UHFFFAOYSA-N	0	0	140.142	0.064	10	30		ACEERN
Cn1ccc(CC2(C=O)CC2)n1	306449631	351932161	/nfs/dbraw/zinc/93/21/61/351932161.db2.gz	AYFLMCCUOBBUBH-UHFFFAOYSA-N	0	0	164.208	0.942	10	30		ACEERN
CC#CCSc1nncn1C	306459417	351933257	/nfs/dbraw/zinc/93/32/57/351933257.db2.gz	GNOOQYABKSRDPG-UHFFFAOYSA-N	0	0	167.237	0.931	10	30		ACEERN
C=CCCNc1nc(C)nc(N)n1	306469188	351933984	/nfs/dbraw/zinc/93/39/84/351933984.db2.gz	OKVHQCYDUNYDFF-UHFFFAOYSA-N	0	0	179.227	0.750	10	30		ACEERN
C[C@H](O)C(=O)NC1(C#N)CCCC1	306466535	351934260	/nfs/dbraw/zinc/93/42/60/351934260.db2.gz	GLDYAMPJLLXSHT-ZETCQYMHSA-N	0	0	182.223	0.320	10	30		ACEERN
N#CCCNC(=O)C1CC=CC1	306474514	351934764	/nfs/dbraw/zinc/93/47/64/351934764.db2.gz	GAGYMQJPVARTEI-UHFFFAOYSA-N	0	0	164.208	0.982	10	30		ACEERN
Cn1cccc1C(=O)NCC#N	306473358	351934670	/nfs/dbraw/zinc/93/46/70/351934670.db2.gz	DFFWUNFKOYJTPQ-UHFFFAOYSA-N	0	0	163.180	0.278	10	30		ACEERN
C[C@@H](C#N)NC(=O)Cc1ccoc1	306494819	351937406	/nfs/dbraw/zinc/93/74/06/351937406.db2.gz	BGRKRNDDXKIGGP-ZETCQYMHSA-N	0	0	178.191	0.850	10	30		ACEERN
Cc1nc(C(=O)OCC#N)c[nH]1	306492803	351937565	/nfs/dbraw/zinc/93/75/65/351937565.db2.gz	RVWQFGROGFAYJS-UHFFFAOYSA-N	0	0	165.152	0.399	10	30		ACEERN
C#CCOc1cccnc1C=O	306492769	351937769	/nfs/dbraw/zinc/93/77/69/351937769.db2.gz	RJHBLJNEFGPRRU-UHFFFAOYSA-N	0	0	161.160	0.906	10	30		ACEERN
C#CCS(=O)(=O)N(C)C1CCC1	306492733	351937821	/nfs/dbraw/zinc/93/78/21/351937821.db2.gz	QUPATAKQDDQUGM-UHFFFAOYSA-N	0	0	187.264	0.434	10	30		ACEERN
N#CCCN1C[C@H](F)C[C@@H]1CO	306501491	351939304	/nfs/dbraw/zinc/93/93/04/351939304.db2.gz	ACSXRYOIXVABDD-HTQZYQBOSA-N	0	0	172.203	0.305	10	30		ACEERN
N#CCCN1C[C@H](F)C[C@H]1CO	306501501	351939395	/nfs/dbraw/zinc/93/93/95/351939395.db2.gz	ACSXRYOIXVABDD-SFYZADRCSA-N	0	0	172.203	0.305	10	30		ACEERN
CC1(C)SC[C@@H]1NC(=O)CC#N	306506390	351939446	/nfs/dbraw/zinc/93/94/46/351939446.db2.gz	VIDXBYHXVPVZPU-LURJTMIESA-N	0	0	184.264	0.910	10	30		ACEERN
CC1(C)SC[C@H]1NC(=O)CC#N	306506391	351939947	/nfs/dbraw/zinc/93/99/47/351939947.db2.gz	VIDXBYHXVPVZPU-ZCFIWIBFSA-N	0	0	184.264	0.910	10	30		ACEERN
C#CC(=O)NC1(C#N)CCC1	306508044	351940267	/nfs/dbraw/zinc/94/02/67/351940267.db2.gz	AAGYDPFFFJUGFI-UHFFFAOYSA-N	0	0	148.165	0.182	10	30		ACEERN
CC#CCN1C[C@H](F)C[C@@H]1CO	306514397	351940916	/nfs/dbraw/zinc/94/09/16/351940916.db2.gz	ULFMKCLORPUMQO-RKDXNWHRSA-N	0	0	171.215	0.414	10	30		ACEERN
CC#CCN1C[C@@H](F)C[C@@H]1CO	306514396	351940980	/nfs/dbraw/zinc/94/09/80/351940980.db2.gz	ULFMKCLORPUMQO-DTWKUNHWSA-N	0	0	171.215	0.414	10	30		ACEERN
CC#CCN1C[C@H](F)C[C@H]1CO	306514395	351941021	/nfs/dbraw/zinc/94/10/21/351941021.db2.gz	ULFMKCLORPUMQO-BDAKNGLRSA-N	0	0	171.215	0.414	10	30		ACEERN
CN1CN(CC2(C#N)CC2)CC1=O	306533475	351942229	/nfs/dbraw/zinc/94/22/29/351942229.db2.gz	JXZLFPSMIPUKQM-UHFFFAOYSA-N	0	0	179.223	0.022	10	30		ACEERN
CC(C)(C#N)N1CCNC(=O)CC1	306531773	351942454	/nfs/dbraw/zinc/94/24/54/351942454.db2.gz	IPKZTZHNGJJCEB-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cnccn1	306541044	351943530	/nfs/dbraw/zinc/94/35/30/351943530.db2.gz	PIQWRUUVUUVXAE-QMMMGPOBSA-N	0	0	176.223	0.820	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cnccn1	306541039	351943744	/nfs/dbraw/zinc/94/37/44/351943744.db2.gz	PIQWRUUVUUVXAE-MRVPVSSYSA-N	0	0	176.223	0.820	10	30		ACEERN
CC[C@@]1(O)CCN(CC#N)C1	306550113	351944724	/nfs/dbraw/zinc/94/47/24/351944724.db2.gz	HFWRDPHYJVACFL-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
C[C@@](N)(C#N)CN1C[C@H]2C[C@H]2C1	306553110	351945426	/nfs/dbraw/zinc/94/54/26/351945426.db2.gz	KQXZZZSTLNBVKY-HRDYMLBCSA-N	0	0	165.240	0.179	10	30		ACEERN
CC1(C)[C@H](O)CCN1CC#N	306554429	351945486	/nfs/dbraw/zinc/94/54/86/351945486.db2.gz	FMDDZMZAVSWKKQ-SSDOTTSWSA-N	0	0	154.213	0.355	10	30		ACEERN
CC1(C)[C@@H](O)CCN1CC#N	306554434	351945504	/nfs/dbraw/zinc/94/55/04/351945504.db2.gz	FMDDZMZAVSWKKQ-ZETCQYMHSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CC[C@@]1(C#N)CCS(=O)(=O)C1	306553354	351945510	/nfs/dbraw/zinc/94/55/10/351945510.db2.gz	BEYCVBXPOHNLHO-QMMMGPOBSA-N	0	0	185.248	0.891	10	30		ACEERN
C=C1CCN(CC(N)=O)CC1	306554085	351945524	/nfs/dbraw/zinc/94/55/24/351945524.db2.gz	BTTYITGRIMHHCA-UHFFFAOYSA-N	0	0	154.213	0.124	10	30		ACEERN
C[C@](N)(C#N)CN1C[C@H]2C[C@H]2C1	306553111	351945535	/nfs/dbraw/zinc/94/55/35/351945535.db2.gz	KQXZZZSTLNBVKY-YIZRAAEISA-N	0	0	165.240	0.179	10	30		ACEERN
C=CC[C@]1(C#N)CCS(=O)(=O)C1	306553353	351945560	/nfs/dbraw/zinc/94/55/60/351945560.db2.gz	BEYCVBXPOHNLHO-MRVPVSSYSA-N	0	0	185.248	0.891	10	30		ACEERN
CC#CCSc1cn[nH]n1	306559449	351945828	/nfs/dbraw/zinc/94/58/28/351945828.db2.gz	AJKMTRLDIMLWOD-UHFFFAOYSA-N	0	0	153.210	0.920	10	30		ACEERN
CC(C)(C#N)C(=O)N1CCCO1	306562463	351946408	/nfs/dbraw/zinc/94/64/08/351946408.db2.gz	URVNKZJNBPTVFY-UHFFFAOYSA-N	0	0	168.196	0.700	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@H]1C1CC1	306586800	351948763	/nfs/dbraw/zinc/94/87/63/351948763.db2.gz	LOXMWJFNRQVSBT-JGVFFNPUSA-N	0	0	164.208	0.815	10	30		ACEERN
C=C(C)CCn1c(=O)ncn1C	306594718	351949284	/nfs/dbraw/zinc/94/92/84/351949284.db2.gz	XMHODOGBKKISEG-UHFFFAOYSA-N	0	0	167.212	0.548	10	30		ACEERN
C=C(C)CCN1CCCS1(=O)=O	306611606	351950336	/nfs/dbraw/zinc/95/03/36/351950336.db2.gz	GQJJFQHOIKTRIR-UHFFFAOYSA-N	0	0	189.280	0.988	10	30		ACEERN
C=C(C)CNC(=O)C1CC(=O)C1	306615258	351951067	/nfs/dbraw/zinc/95/10/67/351951067.db2.gz	BGWHXBWAZQUECI-UHFFFAOYSA-N	0	0	167.208	0.658	10	30		ACEERN
C[C@H](C#N)NC(=O)Cc1ccoc1	306646944	351953048	/nfs/dbraw/zinc/95/30/48/351953048.db2.gz	BGRKRNDDXKIGGP-SSDOTTSWSA-N	0	0	178.191	0.850	10	30		ACEERN
C=C[C@H](C)NC(=O)c1ccnnc1	306646241	351953077	/nfs/dbraw/zinc/95/30/77/351953077.db2.gz	BMGBPJVYNUZLSR-ZETCQYMHSA-N	0	0	177.207	0.781	10	30		ACEERN
C=CCNC(=O)N[C@@H]1C[C@H](O)C1(C)C	306684398	351955111	/nfs/dbraw/zinc/95/51/11/351955111.db2.gz	ZUDWSRISUOHWPX-SFYZADRCSA-N	0	0	198.266	0.631	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@H](O)C1(C)C	306684399	351955173	/nfs/dbraw/zinc/95/51/73/351955173.db2.gz	ZUDWSRISUOHWPX-YUMQZZPRSA-N	0	0	198.266	0.631	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@@H](O)C1(C)C	306684397	351955339	/nfs/dbraw/zinc/95/53/39/351955339.db2.gz	ZUDWSRISUOHWPX-JGVFFNPUSA-N	0	0	198.266	0.631	10	30		ACEERN
C=CCNC(=O)N[C@@H]1C[C@@H](O)C1(C)C	306684396	351955409	/nfs/dbraw/zinc/95/54/09/351955409.db2.gz	ZUDWSRISUOHWPX-HTQZYQBOSA-N	0	0	198.266	0.631	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC[C@H](O)C1(C)C	306689348	351956172	/nfs/dbraw/zinc/95/61/72/351956172.db2.gz	KSZONXRAAXAJEB-SFYZADRCSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@@H](O)C1(C)C	306689347	351956194	/nfs/dbraw/zinc/95/61/94/351956194.db2.gz	KSZONXRAAXAJEB-JGVFFNPUSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC[C@H](O)C1(C)C	306689357	351956383	/nfs/dbraw/zinc/95/63/83/351956383.db2.gz	KSZONXRAAXAJEB-YUMQZZPRSA-N	0	0	196.250	0.518	10	30		ACEERN
C=CCNC(=O)C1(O)CCC1	306699017	351957056	/nfs/dbraw/zinc/95/70/56/351957056.db2.gz	DUOBZEDJIRUYIQ-UHFFFAOYSA-N	0	0	155.197	0.204	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC[C@H](C)O1	306703176	351957255	/nfs/dbraw/zinc/95/72/55/351957255.db2.gz	AJFQBIPWEVLJMZ-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CCNC(=O)c1cn(C)cn1	306702389	351957321	/nfs/dbraw/zinc/95/73/21/351957321.db2.gz	AFOLJAXBUZUMIV-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CC[C@@H](C)O1	306703174	351957404	/nfs/dbraw/zinc/95/74/04/351957404.db2.gz	AJFQBIPWEVLJMZ-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CCNC(=O)[C@H]1CC[C@@H](C)O1	306703178	351957506	/nfs/dbraw/zinc/95/75/06/351957506.db2.gz	AJFQBIPWEVLJMZ-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@@H](O)[C@@H]1CCN(C(C)(C)C#N)C1	306719909	351958484	/nfs/dbraw/zinc/95/84/84/351958484.db2.gz	YSUZLQODRPSKNP-RKDXNWHRSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H](O)[C@H]1CCN(C(C)(C)C#N)C1	306719906	351958521	/nfs/dbraw/zinc/95/85/21/351958521.db2.gz	YSUZLQODRPSKNP-BDAKNGLRSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](O)[C@H]1CCN(C(C)(C)C#N)C1	306719908	351958546	/nfs/dbraw/zinc/95/85/46/351958546.db2.gz	YSUZLQODRPSKNP-IUCAKERBSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H](O)[C@@H]1CCN(C(C)(C)C#N)C1	306719907	351958716	/nfs/dbraw/zinc/95/87/16/351958716.db2.gz	YSUZLQODRPSKNP-DTWKUNHWSA-N	0	0	182.267	0.991	10	30		ACEERN
CCN1CCN(C)[C@@H](C#N)C1	306726817	351959099	/nfs/dbraw/zinc/95/90/99/351959099.db2.gz	CBXGWEBZZYGXMY-QMMMGPOBSA-N	0	0	153.229	0.146	10	30		ACEERN
CCN1CCN(C)[C@H](C#N)C1	306726814	351959141	/nfs/dbraw/zinc/95/91/41/351959141.db2.gz	CBXGWEBZZYGXMY-MRVPVSSYSA-N	0	0	153.229	0.146	10	30		ACEERN
CSCCN1CCN(C)[C@H](C#N)C1	306725947	351959230	/nfs/dbraw/zinc/95/92/30/351959230.db2.gz	LHXMNOLUDXGAMF-SECBINFHSA-N	0	0	199.323	0.489	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@@H](O)CC1	306734271	351959813	/nfs/dbraw/zinc/95/98/13/351959813.db2.gz	UOOUHRBASPLXDY-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H](O)CC1	306734270	351959858	/nfs/dbraw/zinc/95/98/58/351959858.db2.gz	UOOUHRBASPLXDY-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](O)CC1	306734273	351959893	/nfs/dbraw/zinc/95/98/93/351959893.db2.gz	UOOUHRBASPLXDY-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](C#N)N1CCC[C@H](O)CC1	306734272	351959897	/nfs/dbraw/zinc/95/98/97/351959897.db2.gz	UOOUHRBASPLXDY-IUCAKERBSA-N	0	0	168.240	0.745	10	30		ACEERN
C[C@@H](N/C(N)=N/O)C(F)(F)F	306740803	351960208	/nfs/dbraw/zinc/96/02/08/351960208.db2.gz	UCYFRDRFQCICJN-UWTATZPHSA-N	0	0	171.122	0.231	10	30		ACEERN
C[C@H]1SCC[C@@H]1NCC#N	306740485	351960242	/nfs/dbraw/zinc/96/02/42/351960242.db2.gz	TZEBJLQWNTZYIV-RQJHMYQMSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@@H]1SCC[C@H]1NCC#N	306740483	351960390	/nfs/dbraw/zinc/96/03/90/351960390.db2.gz	TZEBJLQWNTZYIV-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@H](N/C(N)=N/O)C(F)(F)F	306740802	351960393	/nfs/dbraw/zinc/96/03/93/351960393.db2.gz	UCYFRDRFQCICJN-REOHCLBHSA-N	0	0	171.122	0.231	10	30		ACEERN
C[C@H]1SCC[C@H]1NCC#N	306740484	351960402	/nfs/dbraw/zinc/96/04/02/351960402.db2.gz	TZEBJLQWNTZYIV-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
C[C@@H]1SCC[C@@H]1NCC#N	306740482	351960577	/nfs/dbraw/zinc/96/05/77/351960577.db2.gz	TZEBJLQWNTZYIV-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
N#CCNC(=O)C1CC=CC1	306745590	351960839	/nfs/dbraw/zinc/96/08/39/351960839.db2.gz	BIRXUBMTLKMKOS-UHFFFAOYSA-N	0	0	150.181	0.592	10	30		ACEERN
C#CCON=C(N)C(C)C	306751053	351961532	/nfs/dbraw/zinc/96/15/32/351961532.db2.gz	HFSRVDDZJRMVFR-UHFFFAOYSA-N	0	0	140.186	0.564	10	30		ACEERN
CC#CCNC(=O)c1ccn(C)c1	306751504	351961637	/nfs/dbraw/zinc/96/16/37/351961637.db2.gz	HVPFNGLYXNYJLP-UHFFFAOYSA-N	0	0	176.219	0.778	10	30		ACEERN
N#C[C@H](N)CN1C2CCC1CC2	306750790	351961665	/nfs/dbraw/zinc/96/16/65/351961665.db2.gz	MXTDOZRHTAYWGV-UEJVZZJDSA-N	0	0	165.240	0.464	10	30		ACEERN
CC(=O)N1CCC(=NN(C)C)CC1	306750661	351961696	/nfs/dbraw/zinc/96/16/96/351961696.db2.gz	GVWCVYGWQFDFMN-UHFFFAOYSA-N	0	0	183.255	0.546	10	30		ACEERN
N#C[C@@H](N)CN1C2CCC1CC2	306750789	351961704	/nfs/dbraw/zinc/96/17/04/351961704.db2.gz	MXTDOZRHTAYWGV-AFPNSQJFSA-N	0	0	165.240	0.464	10	30		ACEERN
N#CCN[C@H]1CCC[C@H]1O	306753562	351962155	/nfs/dbraw/zinc/96/21/55/351962155.db2.gz	MMCWAWBCTGTOLD-NKWVEPMBSA-N	0	0	140.186	0.013	10	30		ACEERN
Cc1ccc(C#N)c(=O)n1C[C@H]1CO1	306753609	351962320	/nfs/dbraw/zinc/96/23/20/351962320.db2.gz	MPQHNJZZFSVVNO-VIFPVBQESA-N	0	0	190.202	0.427	10	30		ACEERN
N#CCN[C@@H]1CCC[C@@H]1O	306753566	351962330	/nfs/dbraw/zinc/96/23/30/351962330.db2.gz	MMCWAWBCTGTOLD-RQJHMYQMSA-N	0	0	140.186	0.013	10	30		ACEERN
N#CCN[C@@H]1CCC[C@H]1O	306753564	351962401	/nfs/dbraw/zinc/96/24/01/351962401.db2.gz	MMCWAWBCTGTOLD-RNFRBKRXSA-N	0	0	140.186	0.013	10	30		ACEERN
CC#CCNC(=O)c1ccnnc1	306767874	351963481	/nfs/dbraw/zinc/96/34/81/351963481.db2.gz	YMDXUWUUZJWGQY-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
C=CCCN1CCOC[C@@H]1C#N	306770165	351964049	/nfs/dbraw/zinc/96/40/49/351964049.db2.gz	AKBKONASIKGZLZ-VIFPVBQESA-N	0	0	166.224	0.787	10	30		ACEERN
COC(=O)[C@@]1(C)CCCN1CC#N	306795356	351965623	/nfs/dbraw/zinc/96/56/23/351965623.db2.gz	IOCBESWIAGBXJY-SECBINFHSA-N	0	0	182.223	0.537	10	30		ACEERN
C=CCCN1C(=O)[C@H]2C[C@H]2C1=O	306788042	351965715	/nfs/dbraw/zinc/96/57/15/351965715.db2.gz	NTERLXZUYQFMCR-KNVOCYPGSA-N	0	0	165.192	0.567	10	30		ACEERN
C[C@@H]1CSC[C@H]1NCC#N	306818828	351966816	/nfs/dbraw/zinc/96/68/16/351966816.db2.gz	FUQQPDOWNKSNSR-RNFRBKRXSA-N	0	0	156.254	0.851	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cncnc1	306819493	351966860	/nfs/dbraw/zinc/96/68/60/351966860.db2.gz	HBMNNCVWXAYQDO-ZETCQYMHSA-N	0	0	177.207	0.781	10	30		ACEERN
C[C@H]1CSC[C@H]1NCC#N	306818826	351966943	/nfs/dbraw/zinc/96/69/43/351966943.db2.gz	FUQQPDOWNKSNSR-NKWVEPMBSA-N	0	0	156.254	0.851	10	30		ACEERN
C[C@H]1CSC[C@@H]1NCC#N	306818824	351967030	/nfs/dbraw/zinc/96/70/30/351967030.db2.gz	FUQQPDOWNKSNSR-BQBZGAKWSA-N	0	0	156.254	0.851	10	30		ACEERN
C[C@@H]1CSC[C@@H]1NCC#N	306818831	351967040	/nfs/dbraw/zinc/96/70/40/351967040.db2.gz	FUQQPDOWNKSNSR-RQJHMYQMSA-N	0	0	156.254	0.851	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cncnc1	306819491	351967095	/nfs/dbraw/zinc/96/70/95/351967095.db2.gz	HBMNNCVWXAYQDO-SSDOTTSWSA-N	0	0	177.207	0.781	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N1CCCO1	306824445	351967371	/nfs/dbraw/zinc/96/73/71/351967371.db2.gz	UELYWPLEGHAVMQ-ZETCQYMHSA-N	0	0	183.211	0.493	10	30		ACEERN
C[C@H](C#N)CNC(=O)N1CCCO1	306824444	351967426	/nfs/dbraw/zinc/96/74/26/351967426.db2.gz	UELYWPLEGHAVMQ-SSDOTTSWSA-N	0	0	183.211	0.493	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H](O)[C@@H]1C	306841638	351967877	/nfs/dbraw/zinc/96/78/77/351967877.db2.gz	FMEYFURDTBETRY-IUCAKERBSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H](O)[C@@H]1C	306841637	351967898	/nfs/dbraw/zinc/96/78/98/351967898.db2.gz	FMEYFURDTBETRY-DTWKUNHWSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H](O)[C@H]1C	306841639	351967925	/nfs/dbraw/zinc/96/79/25/351967925.db2.gz	FMEYFURDTBETRY-RKDXNWHRSA-N	0	0	198.266	0.727	10	30		ACEERN
C[C@H]1CC[C@H](C#N)C(=O)N1	306862552	351969759	/nfs/dbraw/zinc/96/97/59/351969759.db2.gz	HOKPMMOONLJIIL-NTSWFWBYSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H]1CC[C@@H](C#N)C(=O)N1	306862570	351969840	/nfs/dbraw/zinc/96/98/40/351969840.db2.gz	HOKPMMOONLJIIL-RITPCOANSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@H]1CC[C@@H](C#N)C(=O)N1	306862579	351969918	/nfs/dbraw/zinc/96/99/18/351969918.db2.gz	HOKPMMOONLJIIL-WDSKDSINSA-N	0	0	138.170	0.425	10	30		ACEERN
C[C@@H]1CC[C@H](C#N)C(=O)N1	306862561	351969958	/nfs/dbraw/zinc/96/99/58/351969958.db2.gz	HOKPMMOONLJIIL-PHDIDXHHSA-N	0	0	138.170	0.425	10	30		ACEERN
C=CCCN1CC(=O)N(C)C1	306889389	351972282	/nfs/dbraw/zinc/97/22/82/351972282.db2.gz	XMBBEVDHCGIVLM-UHFFFAOYSA-N	0	0	154.213	0.294	10	30		ACEERN
CN[C@]1(C#N)CSC[C@@H]1C	306908819	351973403	/nfs/dbraw/zinc/97/34/03/351973403.db2.gz	GRXMVPPGASLDDD-NKWVEPMBSA-N	0	0	156.254	0.851	10	30		ACEERN
CN[C@@]1(C#N)CSC[C@@H]1C	306908818	351973433	/nfs/dbraw/zinc/97/34/33/351973433.db2.gz	GRXMVPPGASLDDD-BQBZGAKWSA-N	0	0	156.254	0.851	10	30		ACEERN
CN[C@]1(C#N)CSC[C@H]1C	306908820	351973534	/nfs/dbraw/zinc/97/35/34/351973534.db2.gz	GRXMVPPGASLDDD-RNFRBKRXSA-N	0	0	156.254	0.851	10	30		ACEERN
Cc1nnc(C2=CCCC2=O)n1C	306908770	351973672	/nfs/dbraw/zinc/97/36/72/351973672.db2.gz	OILDNANSPJYNEL-UHFFFAOYSA-N	0	0	177.207	0.870	10	30		ACEERN
CN[C@@]1(C#N)CSC[C@H]1C	306908821	351973819	/nfs/dbraw/zinc/97/38/19/351973819.db2.gz	GRXMVPPGASLDDD-RQJHMYQMSA-N	0	0	156.254	0.851	10	30		ACEERN
CC#CCn1cnc(C)c(C)c1=O	306919629	351974206	/nfs/dbraw/zinc/97/42/06/351974206.db2.gz	DYPSLCOZQVLQAK-UHFFFAOYSA-N	0	0	176.219	0.883	10	30		ACEERN
C#Cc1cc(=O)[nH]c(C)n1	306934141	351976154	/nfs/dbraw/zinc/97/61/54/351976154.db2.gz	DXYOZAKFOFAHGS-UHFFFAOYSA-N	0	0	134.138	0.472	10	30		ACEERN
C#C[C@H]1CC(=O)N(C(C)C)C1	306982384	351979482	/nfs/dbraw/zinc/97/94/82/351979482.db2.gz	RMKKLVURVFSZGC-QMMMGPOBSA-N	0	0	151.209	0.877	10	30		ACEERN
C#C[C@@H]1CC(=O)N(C(C)C)C1	306982383	351979500	/nfs/dbraw/zinc/97/95/00/351979500.db2.gz	RMKKLVURVFSZGC-MRVPVSSYSA-N	0	0	151.209	0.877	10	30		ACEERN
CCC(=O)N1CCN(C)[C@H](C#N)C1	307025759	351981957	/nfs/dbraw/zinc/98/19/57/351981957.db2.gz	XLESBWLISKMKHC-MRVPVSSYSA-N	0	0	181.239	0.063	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCCC[C@@H]1O	307025738	351981715	/nfs/dbraw/zinc/98/17/15/351981715.db2.gz	XJSNAVNANQLMEQ-IUCAKERBSA-N	0	0	198.266	0.775	10	30		ACEERN
CCC(=O)N1CCN(C)[C@@H](C#N)C1	307025760	351981874	/nfs/dbraw/zinc/98/18/74/351981874.db2.gz	XLESBWLISKMKHC-QMMMGPOBSA-N	0	0	181.239	0.063	10	30		ACEERN
C#C[C@@]1(O)COC(C)(C)C1	307066951	351984503	/nfs/dbraw/zinc/98/45/03/351984503.db2.gz	WZJMRNNWCSEMNK-QMMMGPOBSA-N	0	0	140.182	0.550	10	30		ACEERN
C#C[C@]1(O)COC(C)(C)C1	307066950	351984718	/nfs/dbraw/zinc/98/47/18/351984718.db2.gz	WZJMRNNWCSEMNK-MRVPVSSYSA-N	0	0	140.182	0.550	10	30		ACEERN
Cc1ncn(CC#N)c(=O)c1C	307074561	351985263	/nfs/dbraw/zinc/98/52/63/351985263.db2.gz	DPTFDVCMMQUVJH-UHFFFAOYSA-N	0	0	163.180	0.384	10	30		ACEERN
C=C(C)CN1C[C@H](F)C[C@H]1C(N)=O	307075133	351985316	/nfs/dbraw/zinc/98/53/16/351985316.db2.gz	DYFOSIYTFNQCEK-SFYZADRCSA-N	0	0	186.230	0.460	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCCC[C@H]1O	307071563	351985324	/nfs/dbraw/zinc/98/53/24/351985324.db2.gz	XJSNAVNANQLMEQ-DTWKUNHWSA-N	0	0	198.266	0.775	10	30		ACEERN
Cn1ccnc1NC(=O)C(C)(C)C#N	307122919	351987799	/nfs/dbraw/zinc/98/77/99/351987799.db2.gz	WQYIJVIJBKUMOA-UHFFFAOYSA-N	0	0	192.222	0.908	10	30		ACEERN
C=C(C)[C@@H]1OCCC[C@@H]1C(N)=O	307135136	351988373	/nfs/dbraw/zinc/98/83/73/351988373.db2.gz	PYLJTJCPLUPMPL-YUMQZZPRSA-N	0	0	169.224	0.843	10	30		ACEERN
C=C(CC)CN1C(=O)[C@H]2C[C@H]2C1=O	307154333	351990631	/nfs/dbraw/zinc/99/06/31/351990631.db2.gz	CVZDGBHNUPEDFY-OCAPTIKFSA-N	0	0	179.219	0.958	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1C(=O)CC#N	307167045	351992052	/nfs/dbraw/zinc/99/20/52/351992052.db2.gz	QNEPKQNPARFLMU-RNFRBKRXSA-N	0	0	152.197	0.909	10	30		ACEERN
C[C@H]1C[C@H](C)N1C(=O)CC#N	307167043	351991991	/nfs/dbraw/zinc/99/19/91/351991991.db2.gz	QNEPKQNPARFLMU-BQBZGAKWSA-N	0	0	152.197	0.909	10	30		ACEERN
C[C@H]1C[C@@H](C)N1C(=O)CC#N	307167044	351992033	/nfs/dbraw/zinc/99/20/33/351992033.db2.gz	QNEPKQNPARFLMU-KNVOCYPGSA-N	0	0	152.197	0.909	10	30		ACEERN
N#CCC(=O)N1CCCCCO1	307197483	351993931	/nfs/dbraw/zinc/99/39/31/351993931.db2.gz	VVVVLRLIGNYQDX-UHFFFAOYSA-N	0	0	168.196	0.844	10	30		ACEERN
CC#CCN1CC(=O)N(C)[C@H](C)C1	307208880	351994730	/nfs/dbraw/zinc/99/47/30/351994730.db2.gz	OOZZRFRTFHUOHZ-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
CC#CCN1CC(=O)N(C)[C@@H](C)C1	307208881	351994740	/nfs/dbraw/zinc/99/47/40/351994740.db2.gz	OOZZRFRTFHUOHZ-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
COC(=O)Cc1ccc(C#N)nc1N	307213410	351996247	/nfs/dbraw/zinc/99/62/47/351996247.db2.gz	QGXOBWLBJFNZLM-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
COC[C@@H]1CCN1CC#N	307225316	351996839	/nfs/dbraw/zinc/99/68/39/351996839.db2.gz	ULLHLANOURAGAI-ZETCQYMHSA-N	0	0	140.186	0.231	10	30		ACEERN
CC#CCNC(=O)c1cc(F)c[nH]1	307252420	351998428	/nfs/dbraw/zinc/99/84/28/351998428.db2.gz	SFMDSNCWOULUKP-UHFFFAOYSA-N	0	0	180.182	0.907	10	30		ACEERN
C[C@H]1C[C@H](C)N1CC(=O)NCC#N	307257467	351998894	/nfs/dbraw/zinc/99/88/94/351998894.db2.gz	BDCRUVMNPLCAPP-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1C[C@@H](C)N1CC(=O)NCC#N	307257465	351998995	/nfs/dbraw/zinc/99/89/95/351998995.db2.gz	BDCRUVMNPLCAPP-OCAPTIKFSA-N	0	0	181.239	0.109	10	30		ACEERN
COC(=O)Cc1cnc(C#N)c(N)c1	307268853	351999968	/nfs/dbraw/zinc/99/99/68/351999968.db2.gz	LQBVOGSDNQCWOF-UHFFFAOYSA-N	0	0	191.190	0.251	10	30		ACEERN
CCNC(=O)N[C@@H]1CC[C@@H](C#N)C1	307268930	352000118	/nfs/dbraw/zinc/00/01/18/352000118.db2.gz	GGRKUXNVGFIHGE-HTQZYQBOSA-N	0	0	181.239	0.998	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)C[C@@H](O)C1	307279009	352000553	/nfs/dbraw/zinc/00/05/53/352000553.db2.gz	VWVAYRDGGUUHQP-DTWKUNHWSA-N	0	0	198.266	0.585	10	30		ACEERN
N#CCN1CC[C@](O)(C(F)(F)F)C1	307283146	352000643	/nfs/dbraw/zinc/00/06/43/352000643.db2.gz	JLFNJBBWCNZNSH-ZCFIWIBFSA-N	0	0	194.156	0.509	10	30		ACEERN
Cc1c[nH]cc1C(=O)N(C)CC#N	307281079	352000701	/nfs/dbraw/zinc/00/07/01/352000701.db2.gz	GULGFWHVDZDAPK-UHFFFAOYSA-N	0	0	177.207	0.919	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)C[C@@H](O)C1	307279011	352000705	/nfs/dbraw/zinc/00/07/05/352000705.db2.gz	VWVAYRDGGUUHQP-RKDXNWHRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)C[C@H](O)C1	307279010	352000766	/nfs/dbraw/zinc/00/07/66/352000766.db2.gz	VWVAYRDGGUUHQP-IUCAKERBSA-N	0	0	198.266	0.585	10	30		ACEERN
C/C(=N/O)c1cc(C(N)=O)n(C)c1	307308939	352002867	/nfs/dbraw/zinc/00/28/67/352002867.db2.gz	DJJLBRFAXVLLRH-YHYXMXQVSA-N	0	0	181.195	0.322	10	30		ACEERN
N#CCNC(=O)[C@H]1C[C@@H]1C1CC1	307323596	352003172	/nfs/dbraw/zinc/00/31/72/352003172.db2.gz	ATFPAUBUABWFBC-SFYZADRCSA-N	0	0	164.208	0.672	10	30		ACEERN
C=CCn1cnn(C(C)(C)C)c1=O	307324797	352003457	/nfs/dbraw/zinc/00/34/57/352003457.db2.gz	KRBCYPPDCBDVEP-UHFFFAOYSA-N	0	0	181.239	0.986	10	30		ACEERN
CC#CCNC(=O)C1CC(=O)C1	307340254	352004973	/nfs/dbraw/zinc/00/49/73/352004973.db2.gz	XUQVRWMVLKPNGT-UHFFFAOYSA-N	0	0	165.192	0.105	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCO[C@@H]1C	307345382	352005635	/nfs/dbraw/zinc/00/56/35/352005635.db2.gz	AUSWIVWOYUPJGO-HTQZYQBOSA-N	0	0	184.239	0.649	10	30		ACEERN
CC#CCN1CCO[C@@H](C)C1	307352937	352006080	/nfs/dbraw/zinc/00/60/80/352006080.db2.gz	CHLNQBJLORNAPB-VIFPVBQESA-N	0	0	153.225	0.730	10	30		ACEERN
C[C@@H](C#N)NCc1cocn1	307355719	352006554	/nfs/dbraw/zinc/00/65/54/352006554.db2.gz	YPRCIBBJZOOHEX-LURJTMIESA-N	0	0	151.169	0.676	10	30		ACEERN
C[C@H](C#N)NCc1cocn1	307355720	352006844	/nfs/dbraw/zinc/00/68/44/352006844.db2.gz	YPRCIBBJZOOHEX-ZCFIWIBFSA-N	0	0	151.169	0.676	10	30		ACEERN
C=CCNC(=O)c1cnnc(C)c1	307362641	352007229	/nfs/dbraw/zinc/00/72/29/352007229.db2.gz	GLJODSHCQGIVCZ-UHFFFAOYSA-N	0	0	177.207	0.701	10	30		ACEERN
c1cc([C@@H]2CO2)ncn1	307385391	352009240	/nfs/dbraw/zinc/00/92/40/352009240.db2.gz	KMDCVVHZHQOUPS-LURJTMIESA-N	0	0	122.127	0.548	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cnccn1	307386899	352009294	/nfs/dbraw/zinc/00/92/94/352009294.db2.gz	BSPNDNHAGJPUKP-ZETCQYMHSA-N	0	0	177.207	0.781	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cnccn1	307386898	352009325	/nfs/dbraw/zinc/00/93/25/352009325.db2.gz	BSPNDNHAGJPUKP-SSDOTTSWSA-N	0	0	177.207	0.781	10	30		ACEERN
C=CCN1C[C@H](F)C[C@H]1C(N)=O	307413289	352011332	/nfs/dbraw/zinc/01/13/32/352011332.db2.gz	TZZYPWSNRQKRBM-RQJHMYQMSA-N	0	0	172.203	0.070	10	30		ACEERN
C=C[C@@H](C)N1C(=O)N[C@H](C)C1=O	307419183	352012348	/nfs/dbraw/zinc/01/23/48/352012348.db2.gz	GXNQQQNHPNNSSS-PHDIDXHHSA-N	0	0	168.196	0.501	10	30		ACEERN
C=C[C@H](C)N1C(=O)N[C@H](C)C1=O	307419182	352012355	/nfs/dbraw/zinc/01/23/55/352012355.db2.gz	GXNQQQNHPNNSSS-NTSWFWBYSA-N	0	0	168.196	0.501	10	30		ACEERN
C#Cc1ccoc1C[NH2+]C	307419108	352012385	/nfs/dbraw/zinc/01/23/85/352012385.db2.gz	GUHJPEVPAZFKDO-UHFFFAOYSA-N	0	0	135.166	0.980	10	30		ACEERN
C=CCN1CC[C@@H](S(C)(=O)=O)C1	307442470	352013223	/nfs/dbraw/zinc/01/32/23/352013223.db2.gz	ARNUWCLWCOUJPZ-MRVPVSSYSA-N	0	0	189.280	0.291	10	30		ACEERN
C=CCN1CC[C@H](S(C)(=O)=O)C1	307442473	352013344	/nfs/dbraw/zinc/01/33/44/352013344.db2.gz	ARNUWCLWCOUJPZ-QMMMGPOBSA-N	0	0	189.280	0.291	10	30		ACEERN
CC#CCNC(=O)c1cc(C)no1	307460442	352014820	/nfs/dbraw/zinc/01/48/20/352014820.db2.gz	FKFMVQXONBRAHD-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C=CCNC(=O)N1CCO[C@@H](C#N)C1	307448549	352014141	/nfs/dbraw/zinc/01/41/41/352014141.db2.gz	KUFDNPOFUKRJTB-QMMMGPOBSA-N	0	0	195.222	0.106	10	30		ACEERN
C=CCNC(=O)N1CCO[C@H](C#N)C1	307448546	352014157	/nfs/dbraw/zinc/01/41/57/352014157.db2.gz	KUFDNPOFUKRJTB-MRVPVSSYSA-N	0	0	195.222	0.106	10	30		ACEERN
CC#CCCn1ncsc1=O	307461230	352014918	/nfs/dbraw/zinc/01/49/18/352014918.db2.gz	FOOPBOBKIVIZPU-UHFFFAOYSA-N	0	0	168.221	0.718	10	30		ACEERN
CC#CCNC(=O)c1ccncc1	307462116	352014816	/nfs/dbraw/zinc/01/48/16/352014816.db2.gz	BNPPHDNZAYVXSI-UHFFFAOYSA-N	0	0	174.203	0.835	10	30		ACEERN
C=C(C)CS(=O)(=O)N1CC(C)C1	307470648	352016078	/nfs/dbraw/zinc/01/60/78/352016078.db2.gz	ORBWZYGZWAPKEO-UHFFFAOYSA-N	0	0	189.280	0.844	10	30		ACEERN
COC(=O)[C@@]1(C)CCN(CC#N)C1	307479198	352016126	/nfs/dbraw/zinc/01/61/26/352016126.db2.gz	FQMKZSGVALPBAA-VIFPVBQESA-N	0	0	182.223	0.395	10	30		ACEERN
COC(=O)[C@]1(C)CCN(CC#N)C1	307479195	352016193	/nfs/dbraw/zinc/01/61/93/352016193.db2.gz	FQMKZSGVALPBAA-SECBINFHSA-N	0	0	182.223	0.395	10	30		ACEERN
C=CCN1C(=O)[C@H]2C[C@H]2C1=O	307485943	352016441	/nfs/dbraw/zinc/01/64/41/352016441.db2.gz	IVHAEYPCMQCTJW-OLQVQODUSA-N	0	0	151.165	0.177	10	30		ACEERN
C=CCNC(=O)[C@H]1CC(F)(F)CN1	307505325	352018011	/nfs/dbraw/zinc/01/80/11/352018011.db2.gz	XHJWIXOATKALJA-ZCFIWIBFSA-N	0	0	190.193	0.286	10	30		ACEERN
C=CCNC(=O)[C@@H]1CC(F)(F)CN1	307505323	352018171	/nfs/dbraw/zinc/01/81/71/352018171.db2.gz	XHJWIXOATKALJA-LURJTMIESA-N	0	0	190.193	0.286	10	30		ACEERN
C=C1CCC[N@@H+](CC(=O)[O-])C1	307521034	352019461	/nfs/dbraw/zinc/01/94/61/352019461.db2.gz	YRYSZJQJVAKZOA-UHFFFAOYSA-N	0	0	155.197	0.723	10	30		ACEERN
C#CCN(CC)c1ncncc1C#N	307521120	352019504	/nfs/dbraw/zinc/01/95/04/352019504.db2.gz	SVYCOMSUUXZUDR-UHFFFAOYSA-N	0	0	186.218	0.808	10	30		ACEERN
N/N=C1/C(=O)Nc2cc(F)ccc21	307522755	352019927	/nfs/dbraw/zinc/01/99/27/352019927.db2.gz	CFUPKYORGUYPSQ-UHFFFAOYSA-N	0	0	179.154	0.441	10	30		ACEERN
Cc1cn2c(n1)CN(CC#N)CC2	307522663	352020196	/nfs/dbraw/zinc/02/01/96/352020196.db2.gz	PQSBGSKVTOJXIQ-UHFFFAOYSA-N	0	0	176.223	0.531	10	30		ACEERN
C[C@@H]1CN(C(C)(C)C#N)CC[C@@H]1O	307548282	352021740	/nfs/dbraw/zinc/02/17/40/352021740.db2.gz	MCWNERGGAYZMSF-BDAKNGLRSA-N	0	0	182.267	0.991	10	30		ACEERN
CC1(C)CNC(=O)CN1CCC#N	307546080	352021755	/nfs/dbraw/zinc/02/17/55/352021755.db2.gz	ZCRSGSFJTDWFQL-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H]1CN(C(C)(C)C#N)CC[C@@H]1O	307548284	352021770	/nfs/dbraw/zinc/02/17/70/352021770.db2.gz	MCWNERGGAYZMSF-IUCAKERBSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@H]1CN(C(C)(C)C#N)CC[C@H]1O	307548283	352021779	/nfs/dbraw/zinc/02/17/79/352021779.db2.gz	MCWNERGGAYZMSF-DTWKUNHWSA-N	0	0	182.267	0.991	10	30		ACEERN
C[C@@H]1CN(C(C)(C)C#N)CC[C@H]1O	307548285	352021839	/nfs/dbraw/zinc/02/18/39/352021839.db2.gz	MCWNERGGAYZMSF-RKDXNWHRSA-N	0	0	182.267	0.991	10	30		ACEERN
CC#CCN1C[C@H](C)[S@@](=O)[C@H](C)C1	307563904	352022138	/nfs/dbraw/zinc/02/21/38/352022138.db2.gz	AVYWIACDKAUSHL-IWIIMEHWSA-N	0	0	199.319	0.851	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@H]1C1CC1	307563572	352022165	/nfs/dbraw/zinc/02/21/65/352022165.db2.gz	ATFPAUBUABWFBC-JGVFFNPUSA-N	0	0	164.208	0.672	10	30		ACEERN
CC#CCN1C[C@@H](C)S(=O)[C@H](C)C1	307563905	352022298	/nfs/dbraw/zinc/02/22/98/352022298.db2.gz	AVYWIACDKAUSHL-NXEZZACHSA-N	0	0	199.319	0.851	10	30		ACEERN
CC#CCN1C[C@H](C)S(=O)[C@@H](C)C1	307563906	352022304	/nfs/dbraw/zinc/02/23/04/352022304.db2.gz	AVYWIACDKAUSHL-UWVGGRQHSA-N	0	0	199.319	0.851	10	30		ACEERN
N#CCNC(=O)[C@H]1C[C@H]1C1CC1	307563586	352022327	/nfs/dbraw/zinc/02/23/27/352022327.db2.gz	ATFPAUBUABWFBC-YUMQZZPRSA-N	0	0	164.208	0.672	10	30		ACEERN
CC1(C)[C@H](O)CC[N@@H+]1CCC#N	307579935	352023754	/nfs/dbraw/zinc/02/37/54/352023754.db2.gz	QOEHYGQPMBXMDF-MRVPVSSYSA-N	0	0	168.240	0.745	10	30		ACEERN
CC1(C)[C@@H](O)CC[N@@H+]1CCC#N	307579936	352023794	/nfs/dbraw/zinc/02/37/94/352023794.db2.gz	QOEHYGQPMBXMDF-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H](O)CC1	307589283	352024275	/nfs/dbraw/zinc/02/42/75/352024275.db2.gz	FRMJZXZBLAJKBL-VIFPVBQESA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H](O)CC1	307589281	352024313	/nfs/dbraw/zinc/02/43/13/352024313.db2.gz	FRMJZXZBLAJKBL-SECBINFHSA-N	0	0	198.266	0.729	10	30		ACEERN
C[C@@H]1COC[C@@H](C)N1C(=O)CC#N	307606482	352024948	/nfs/dbraw/zinc/02/49/48/352024948.db2.gz	CSXMPTVABLEGRS-HTQZYQBOSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@H]1COC[C@H](C)N1C(=O)CC#N	307606509	352024984	/nfs/dbraw/zinc/02/49/84/352024984.db2.gz	CSXMPTVABLEGRS-YUMQZZPRSA-N	0	0	182.223	0.536	10	30		ACEERN
C=C(C)Cn1nc(OC)ccc1=O	307609507	352025512	/nfs/dbraw/zinc/02/55/12/352025512.db2.gz	GGHAKFTUKBLZFL-UHFFFAOYSA-N	0	0	180.207	0.828	10	30		ACEERN
C=CCN1CCS(=O)(=O)C[C@@H]1C	307609220	352025518	/nfs/dbraw/zinc/02/55/18/352025518.db2.gz	DRSIAKSMPPGNDA-QMMMGPOBSA-N	0	0	189.280	0.291	10	30		ACEERN
C=CCN1CCS(=O)(=O)C[C@H]1C	307609219	352025596	/nfs/dbraw/zinc/02/55/96/352025596.db2.gz	DRSIAKSMPPGNDA-MRVPVSSYSA-N	0	0	189.280	0.291	10	30		ACEERN
N#CCN1CCOCC2(CC2)C1	307616133	352026104	/nfs/dbraw/zinc/02/61/04/352026104.db2.gz	RUFZXQKMXRLVED-UHFFFAOYSA-N	0	0	166.224	0.622	10	30		ACEERN
C=C(C)CN1CC(=O)N(C)C1	307618773	352026310	/nfs/dbraw/zinc/02/63/10/352026310.db2.gz	UOFQETQFVPXTFO-UHFFFAOYSA-N	0	0	154.213	0.294	10	30		ACEERN
C[C@@H]1CC[C@](CO)(N(C)CC#N)C1	307630545	352027179	/nfs/dbraw/zinc/02/71/79/352027179.db2.gz	YLFOVTSZIJRMLM-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H]1CC[C@@](CO)(N(C)CC#N)C1	307630543	352027233	/nfs/dbraw/zinc/02/72/33/352027233.db2.gz	YLFOVTSZIJRMLM-VHSXEESVSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@@H]1CC[C@@](CO)(N(C)CC#N)C1	307630540	352027511	/nfs/dbraw/zinc/02/75/11/352027511.db2.gz	YLFOVTSZIJRMLM-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
C[C@H]1CC[C@](CO)(N(C)CC#N)C1	307630542	352027631	/nfs/dbraw/zinc/02/76/31/352027631.db2.gz	YLFOVTSZIJRMLM-UWVGGRQHSA-N	0	0	182.267	0.993	10	30		ACEERN
C=CCN[C@H]1CCO[C@@H]1C#N	307640790	352027969	/nfs/dbraw/zinc/02/79/69/352027969.db2.gz	HNXKNEKQGAQBHH-JGVFFNPUSA-N	0	0	152.197	0.443	10	30		ACEERN
COC(=O)c1cc(N)ncc1C#N	307640880	352027982	/nfs/dbraw/zinc/02/79/82/352027982.db2.gz	HLNUDAIXXQCISN-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CCCO1	307640066	352027992	/nfs/dbraw/zinc/02/79/92/352027992.db2.gz	GKXKLYGGXKPHBR-LURJTMIESA-N	0	0	154.169	0.310	10	30		ACEERN
C=CCN[C@@H]1CCO[C@H]1C#N	307640791	352027998	/nfs/dbraw/zinc/02/79/98/352027998.db2.gz	HNXKNEKQGAQBHH-SFYZADRCSA-N	0	0	152.197	0.443	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCCO1	307640067	352028123	/nfs/dbraw/zinc/02/81/23/352028123.db2.gz	GKXKLYGGXKPHBR-ZCFIWIBFSA-N	0	0	154.169	0.310	10	30		ACEERN
COC(=O)Cc1nc(F)ccc1C#N	307640195	352028148	/nfs/dbraw/zinc/02/81/48/352028148.db2.gz	FBMOQCHULWIZRE-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
C=CCN[C@H]1CCO[C@H]1C#N	307640792	352028189	/nfs/dbraw/zinc/02/81/89/352028189.db2.gz	HNXKNEKQGAQBHH-YUMQZZPRSA-N	0	0	152.197	0.443	10	30		ACEERN
C=CCN[C@@H]1CCO[C@@H]1C#N	307640789	352028379	/nfs/dbraw/zinc/02/83/79/352028379.db2.gz	HNXKNEKQGAQBHH-HTQZYQBOSA-N	0	0	152.197	0.443	10	30		ACEERN
C=CCNC(=O)N[C@]1(C)CCOC1	307658201	352029383	/nfs/dbraw/zinc/02/93/83/352029383.db2.gz	BYKDHRYSCCAWQL-SECBINFHSA-N	0	0	184.239	0.651	10	30		ACEERN
CC#CCN1CCO[C@H](C)C1	307659065	352029430	/nfs/dbraw/zinc/02/94/30/352029430.db2.gz	CHLNQBJLORNAPB-SECBINFHSA-N	0	0	153.225	0.730	10	30		ACEERN
CNC(=O)NCC1(CC#N)CC1	307659478	352029480	/nfs/dbraw/zinc/02/94/80/352029480.db2.gz	AZJJXBAYXAPORT-UHFFFAOYSA-N	0	0	167.212	0.609	10	30		ACEERN
C=CCN1CCN(C(C)=O)C[C@H]1C	307708611	352034093	/nfs/dbraw/zinc/03/40/93/352034093.db2.gz	JJRLIYYQBNVTFX-SECBINFHSA-N	0	0	182.267	0.725	10	30		ACEERN
CCSCn1cncc(C#N)c1=O	307661340	352030043	/nfs/dbraw/zinc/03/00/43/352030043.db2.gz	VULZVFRPSSHQMW-UHFFFAOYSA-N	0	0	195.247	0.826	10	30		ACEERN
CC#CCN1CC[C@@H](C)[S@](=O)CC1	307676358	352030506	/nfs/dbraw/zinc/03/05/06/352030506.db2.gz	HDNOTHXESVJRPC-ZWNOBZJWSA-N	0	0	199.319	0.853	10	30		ACEERN
CC#CCN1CC[C@H](C)[S@@](=O)CC1	307676352	352030525	/nfs/dbraw/zinc/03/05/25/352030525.db2.gz	HDNOTHXESVJRPC-GWCFXTLKSA-N	0	0	199.319	0.853	10	30		ACEERN
C[C@H](C#N)Sc1cn[nH]n1	307675830	352030542	/nfs/dbraw/zinc/03/05/42/352030542.db2.gz	GEEPCZIAQSNVRM-SCSAIBSYSA-N	0	0	154.198	0.809	10	30		ACEERN
CC#CCN1CC[C@@H](C)[S@@](=O)CC1	307676357	352030555	/nfs/dbraw/zinc/03/05/55/352030555.db2.gz	HDNOTHXESVJRPC-MFKMUULPSA-N	0	0	199.319	0.853	10	30		ACEERN
CC#CCN1CC[C@H](C)[S@](=O)CC1	307676354	352030563	/nfs/dbraw/zinc/03/05/63/352030563.db2.gz	HDNOTHXESVJRPC-GXFFZTMASA-N	0	0	199.319	0.853	10	30		ACEERN
C[C@@H](C#N)Sc1cn[nH]n1	307675829	352030635	/nfs/dbraw/zinc/03/06/35/352030635.db2.gz	GEEPCZIAQSNVRM-BYPYZUCNSA-N	0	0	154.198	0.809	10	30		ACEERN
C=CCn1nccc1C(N)=O	307674316	352030763	/nfs/dbraw/zinc/03/07/63/352030763.db2.gz	DPGVVAJSGPYRJK-UHFFFAOYSA-N	0	0	151.169	0.168	10	30		ACEERN
CN1CCO[C@H](CSCC#N)C1	307679616	352031392	/nfs/dbraw/zinc/03/13/92/352031392.db2.gz	RMSLUIWXYQTSMD-QMMMGPOBSA-N	0	0	186.280	0.574	10	30		ACEERN
CN1CCO[C@@H](CSCC#N)C1	307679615	352031490	/nfs/dbraw/zinc/03/14/90/352031490.db2.gz	RMSLUIWXYQTSMD-MRVPVSSYSA-N	0	0	186.280	0.574	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cn(C)cn1	307689761	352032437	/nfs/dbraw/zinc/03/24/37/352032437.db2.gz	HAFFVUMEVWUZSR-ZETCQYMHSA-N	0	0	179.223	0.724	10	30		ACEERN
C=CCN1CCN(C(C)=O)C[C@@H]1C	307708612	352033868	/nfs/dbraw/zinc/03/38/68/352033868.db2.gz	JJRLIYYQBNVTFX-VIFPVBQESA-N	0	0	182.267	0.725	10	30		ACEERN
CC#CCOn1nnc2ccccc21	307713544	352034711	/nfs/dbraw/zinc/03/47/11/352034711.db2.gz	CBQLXQMBUDNGDP-UHFFFAOYSA-N	0	0	187.202	0.883	10	30		ACEERN
C#Cc1cnc(NC)cn1	307710729	352034882	/nfs/dbraw/zinc/03/48/82/352034882.db2.gz	QTESLEKJLAAKTI-UHFFFAOYSA-N	0	0	133.154	0.500	10	30		ACEERN
C=CCN(C)S(=O)(=O)C1CC1	307728147	352036061	/nfs/dbraw/zinc/03/60/61/352036061.db2.gz	GSZMFTCRVRXFKM-UHFFFAOYSA-N	0	0	175.253	0.596	10	30		ACEERN
N#CCNC(=O)C1(C#N)CCCC1	307725796	352036098	/nfs/dbraw/zinc/03/60/98/352036098.db2.gz	BLZAECNDQRUTBJ-UHFFFAOYSA-N	0	0	177.207	0.710	10	30		ACEERN
C=CCN1CCn2ccnc2C1	307727034	352036100	/nfs/dbraw/zinc/03/61/00/352036100.db2.gz	CVLUHAFFIOFGDY-UHFFFAOYSA-N	0	0	163.224	0.885	10	30		ACEERN
CC#CCNC(=O)c1ncoc1C	307725864	352036323	/nfs/dbraw/zinc/03/63/23/352036323.db2.gz	BQHJONDIDWDDMW-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C=CCNC(=O)N(C)C1CC1	307733947	352036762	/nfs/dbraw/zinc/03/67/62/352036762.db2.gz	UGETXRJIEMXWDA-UHFFFAOYSA-N	0	0	154.213	0.976	10	30		ACEERN
C=CCN1CCN2C(=O)CC[C@@H]2C1	307749775	352038095	/nfs/dbraw/zinc/03/80/95/352038095.db2.gz	HYHUEUIDVKTKPB-SECBINFHSA-N	0	0	180.251	0.479	10	30		ACEERN
C=CCN1CCN2C(=O)CC[C@H]2C1	307749776	352038213	/nfs/dbraw/zinc/03/82/13/352038213.db2.gz	HYHUEUIDVKTKPB-VIFPVBQESA-N	0	0	180.251	0.479	10	30		ACEERN
C=CCN1C(=O)CC(C)CC1=O	307753093	352038686	/nfs/dbraw/zinc/03/86/86/352038686.db2.gz	UQKOBVQPJZBCAQ-UHFFFAOYSA-N	0	0	167.208	0.958	10	30		ACEERN
C=CCNC(=O)[C@H](C)OCC	307918589	352040682	/nfs/dbraw/zinc/04/06/82/352040682.db2.gz	DYENTLCCLKQINN-ZETCQYMHSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCNC(=O)[C@@H](C)OCC	307918588	352040577	/nfs/dbraw/zinc/04/05/77/352040577.db2.gz	DYENTLCCLKQINN-SSDOTTSWSA-N	0	0	157.213	0.714	10	30		ACEERN
C=CCN(C)C(=O)[C@@H]1CCCO1	307966729	352041198	/nfs/dbraw/zinc/04/11/98/352041198.db2.gz	CLHIYJQKEMBXNB-QMMMGPOBSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1CCCO1	307966728	352041246	/nfs/dbraw/zinc/04/12/46/352041246.db2.gz	CLHIYJQKEMBXNB-MRVPVSSYSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CCCS(=O)(=O)N1CCCO1	307970716	352041309	/nfs/dbraw/zinc/04/13/09/352041309.db2.gz	XDOYPPWXQIHWCU-UHFFFAOYSA-N	0	0	191.252	0.530	10	30		ACEERN
CSC1(C(=O)N(C)CC#N)CC1	308075850	352043247	/nfs/dbraw/zinc/04/32/47/352043247.db2.gz	CVUANKNZPCWRCC-UHFFFAOYSA-N	0	0	184.264	0.864	10	30		ACEERN
N#CCCCC(=O)N1CCCO1	308170539	352045249	/nfs/dbraw/zinc/04/52/49/352045249.db2.gz	WKGOWFXKXMVCOL-UHFFFAOYSA-N	0	0	168.196	0.844	10	30		ACEERN
CCN(C(=O)CC#N)[C@@H]1CCOC1	308208302	352046313	/nfs/dbraw/zinc/04/63/13/352046313.db2.gz	VBVUAUZZENTPIC-MRVPVSSYSA-N	0	0	182.223	0.537	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N1CC(C)C1	308252486	352046956	/nfs/dbraw/zinc/04/69/56/352046956.db2.gz	IKFQGHNXECXMNY-JTQLQIEISA-N	0	0	183.251	0.792	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N1CC(C)C1	308252487	352047096	/nfs/dbraw/zinc/04/70/96/352047096.db2.gz	IKFQGHNXECXMNY-SNVBAGLBSA-N	0	0	183.251	0.792	10	30		ACEERN
CO[C@H]1C[C@@H](N(C)C(=O)CC#N)C1	308323738	352048182	/nfs/dbraw/zinc/04/81/82/352048182.db2.gz	DEKFPIQAFKPTIW-OCAPTIKFSA-N	0	0	182.223	0.536	10	30		ACEERN
OC[C@H](O)C/N=C/c1ccccc1O	308340077	352049187	/nfs/dbraw/zinc/04/91/87/352049187.db2.gz	XWLNTSFXBFTPKL-JTTRITNRSA-N	0	0	195.218	0.164	10	30		ACEERN
C(=NN[C@@H]1CCSC1)c1c[nH]cn1	308338634	352049307	/nfs/dbraw/zinc/04/93/07/352049307.db2.gz	PJWLVYLYBVAWLZ-SSDOTTSWSA-N	0	0	196.279	0.839	10	30		ACEERN
C(=NN[C@H]1CCSC1)c1c[nH]cn1	308338635	352049407	/nfs/dbraw/zinc/04/94/07/352049407.db2.gz	PJWLVYLYBVAWLZ-ZETCQYMHSA-N	0	0	196.279	0.839	10	30		ACEERN
OC[C@@H](O)C/N=C/c1ccccc1O	308340078	352049459	/nfs/dbraw/zinc/04/94/59/352049459.db2.gz	XWLNTSFXBFTPKL-WUFUFFIZSA-N	0	0	195.218	0.164	10	30		ACEERN
C=CCNC(=O)N1CCC[C@H]1CO	308361560	352050196	/nfs/dbraw/zinc/05/01/96/352050196.db2.gz	DTMCGIMDDVRVBZ-QMMMGPOBSA-N	0	0	184.239	0.339	10	30		ACEERN
CCN(C(=O)[C@H](C)C#N)[C@@H]1CCOC1	308464109	352051607	/nfs/dbraw/zinc/05/16/07/352051607.db2.gz	FLNNKEXPWXFASL-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCN(C(=O)[C@H](C)C#N)[C@H]1CCOC1	308464104	352051729	/nfs/dbraw/zinc/05/17/29/352051729.db2.gz	FLNNKEXPWXFASL-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
CCN(C(=O)[C@@H](C)C#N)[C@@H]1CCOC1	308464106	352051806	/nfs/dbraw/zinc/05/18/06/352051806.db2.gz	FLNNKEXPWXFASL-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
CCN(C(=O)[C@@H](C)C#N)[C@H]1CCOC1	308464107	352051857	/nfs/dbraw/zinc/05/18/57/352051857.db2.gz	FLNNKEXPWXFASL-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
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CC#CCN1CCN2C(=O)CC[C@@H]2C1	334245737	352059102	/nfs/dbraw/zinc/05/91/02/352059102.db2.gz	GJPQGLAKQHMJFG-SNVBAGLBSA-N	0	0	192.262	0.316	10	30		ACEERN
CC#CCN1CCN2C(=O)CC[C@H]2C1	334245735	352059769	/nfs/dbraw/zinc/05/97/69/352059769.db2.gz	GJPQGLAKQHMJFG-JTQLQIEISA-N	0	0	192.262	0.316	10	30		ACEERN
C=CCN1C(=O)[C@H]2CCCCN2C1=O	334261743	352060479	/nfs/dbraw/zinc/06/04/79/352060479.db2.gz	UFPTXUOCDCHBMS-MRVPVSSYSA-N	0	0	194.234	0.989	10	30		ACEERN
C=CCN1C(=O)[C@@H]2CCCCN2C1=O	334261744	352060596	/nfs/dbraw/zinc/06/05/96/352060596.db2.gz	UFPTXUOCDCHBMS-QMMMGPOBSA-N	0	0	194.234	0.989	10	30		ACEERN
N#C[C@H]1COCCN1C(=O)C1=CCC1	334263412	352062049	/nfs/dbraw/zinc/06/20/49/352062049.db2.gz	WCVCGNXCCFBQLP-VIFPVBQESA-N	0	0	192.218	0.458	10	30		ACEERN
N#C[C@@H]1COCCN1C(=O)C1=CCC1	334263411	352062235	/nfs/dbraw/zinc/06/22/35/352062235.db2.gz	WCVCGNXCCFBQLP-SECBINFHSA-N	0	0	192.218	0.458	10	30		ACEERN
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CC#CCNC(=O)[C@@H]1CCOC[C@H]1C	334308482	352062994	/nfs/dbraw/zinc/06/29/94/352062994.db2.gz	KRQMGLBTMMGQEH-NXEZZACHSA-N	0	0	195.262	0.799	10	30		ACEERN
CC#CCNC(=O)c1cc(C#N)ccn1	334325663	352063732	/nfs/dbraw/zinc/06/37/32/352063732.db2.gz	BCBMTWWLGBQESW-UHFFFAOYSA-N	0	0	199.213	0.706	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCOC[C@H]1C	334308498	352064035	/nfs/dbraw/zinc/06/40/35/352064035.db2.gz	KRQMGLBTMMGQEH-ZJUUUORDSA-N	0	0	195.262	0.799	10	30		ACEERN
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C=CC1CC[NH+]([C@H]2CCNC2=O)CC1	334333459	352065225	/nfs/dbraw/zinc/06/52/25/352065225.db2.gz	UMEFETDRMCBPSH-JTQLQIEISA-N	0	0	194.278	0.773	10	30		ACEERN
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CC#CCCN1CC(=O)N(C)[C@@H](C)C1	334410979	352067843	/nfs/dbraw/zinc/06/78/43/352067843.db2.gz	TXSXYYYTNOAPCN-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
CC#CCN1CCN2CCOC[C@H]2C1	334414906	352067961	/nfs/dbraw/zinc/06/79/61/352067961.db2.gz	NIBCWDLXEKYGBJ-LLVKDONJSA-N	0	0	194.278	0.026	10	30		ACEERN
CC#CCN1CCN2CCOC[C@@H]2C1	334414908	352068069	/nfs/dbraw/zinc/06/80/69/352068069.db2.gz	NIBCWDLXEKYGBJ-NSHDSACASA-N	0	0	194.278	0.026	10	30		ACEERN
CC#CCCN1CC(=O)N(C)[C@H](C)C1	334410982	352068607	/nfs/dbraw/zinc/06/86/07/352068607.db2.gz	TXSXYYYTNOAPCN-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
CC#CCN(C)C(=O)N1CCOCC1	334456179	352070884	/nfs/dbraw/zinc/07/08/84/352070884.db2.gz	GYKJMPCJXPUDNB-UHFFFAOYSA-N	0	0	196.250	0.394	10	30		ACEERN
CC#CCN(C)C(=O)c1ccnn1C	334466410	352072109	/nfs/dbraw/zinc/07/21/09/352072109.db2.gz	DGICCHMEWTXJDI-UHFFFAOYSA-N	0	0	191.234	0.515	10	30		ACEERN
COC[C@@H]1CCN1C(=O)[C@H](C)C#N	334477497	352072600	/nfs/dbraw/zinc/07/26/00/352072600.db2.gz	QHBIWAZEQKWPTL-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
COC[C@H]1CCN1C(=O)[C@@H](C)C#N	334477494	352073223	/nfs/dbraw/zinc/07/32/23/352073223.db2.gz	QHBIWAZEQKWPTL-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
COC[C@H]1CCN1C(=O)[C@H](C)C#N	334477493	352073236	/nfs/dbraw/zinc/07/32/36/352073236.db2.gz	QHBIWAZEQKWPTL-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
COC[C@@H]1CCN1C(=O)[C@@H](C)C#N	334477498	352073287	/nfs/dbraw/zinc/07/32/87/352073287.db2.gz	QHBIWAZEQKWPTL-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
C=CCNC(=O)N[C@H]1COCC1(C)C	334511634	352073703	/nfs/dbraw/zinc/07/37/03/352073703.db2.gz	XNGJZYPKUUGDCB-QMMMGPOBSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCNC(=O)N[C@@H]1COCC1(C)C	334511632	352074065	/nfs/dbraw/zinc/07/40/65/352074065.db2.gz	XNGJZYPKUUGDCB-MRVPVSSYSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCNC(=O)N1CCCO[C@H](C)C1	334539933	352074500	/nfs/dbraw/zinc/07/45/00/352074500.db2.gz	LLHDOPYEPBTKTN-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
CCOC1(C)CN(C(=O)CC#N)C1	334533581	352074896	/nfs/dbraw/zinc/07/48/96/352074896.db2.gz	MLJCOVZUNUPOKM-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
C=CCNC(=O)N1CCCO[C@@H](C)C1	334539936	352075242	/nfs/dbraw/zinc/07/52/42/352075242.db2.gz	LLHDOPYEPBTKTN-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCO1	334583359	352075696	/nfs/dbraw/zinc/07/56/96/352075696.db2.gz	YROYFCFLTNVJDE-BDAKNGLRSA-N	0	0	197.234	0.741	10	30		ACEERN
CC#CCN1C[C@@H](C)CS1(=O)=O	334582283	352075836	/nfs/dbraw/zinc/07/58/36/352075836.db2.gz	IAWGTKKJIGSQCG-MRVPVSSYSA-N	0	0	187.264	0.291	10	30		ACEERN
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CC#CCN1CCn2nc(C)nc2C1	334677416	352079032	/nfs/dbraw/zinc/07/90/32/352079032.db2.gz	CXECZPZCZZOFEP-UHFFFAOYSA-N	0	0	190.250	0.425	10	30		ACEERN
C=C(C)CN1CCn2nc(C)nc2C1	334677417	352079296	/nfs/dbraw/zinc/07/92/96/352079296.db2.gz	CZJPIIQTZZKGML-UHFFFAOYSA-N	0	0	192.266	0.978	10	30		ACEERN
CC[C@H](O)CC(=O)N1CC(C)(C#N)C1	334691606	352079844	/nfs/dbraw/zinc/07/98/44/352079844.db2.gz	BIQDDDXHNISXPC-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
CC[C@@H](O)CC(=O)N1CC(C)(C#N)C1	334691605	352080125	/nfs/dbraw/zinc/08/01/25/352080125.db2.gz	BIQDDDXHNISXPC-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C=CCNC(=O)N1C[C@@H]2CC[C@H](C1)O2	334834453	352083591	/nfs/dbraw/zinc/08/35/91/352083591.db2.gz	YTBHPIDBVUVVSO-DTORHVGOSA-N	0	0	196.250	0.745	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)OC[C@@H]1C	334896060	352084046	/nfs/dbraw/zinc/08/40/46/352084046.db2.gz	XFBOPMMACQNAGV-IUCAKERBSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)OC[C@H]1C	334896061	352084065	/nfs/dbraw/zinc/08/40/65/352084065.db2.gz	XFBOPMMACQNAGV-RKDXNWHRSA-N	0	0	198.266	0.991	10	30		ACEERN
C=C[C@H](C)NC(=O)N1CC(F)C1	334896454	352084174	/nfs/dbraw/zinc/08/41/74/352084174.db2.gz	APSDKLGHIIHREV-LURJTMIESA-N	0	0	172.203	0.924	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](C)OC[C@@H]1C	334896058	352084179	/nfs/dbraw/zinc/08/41/79/352084179.db2.gz	XFBOPMMACQNAGV-DTWKUNHWSA-N	0	0	198.266	0.991	10	30		ACEERN
C=C[C@@H](C)NC(=O)N1CC(F)C1	334896457	352084193	/nfs/dbraw/zinc/08/41/93/352084193.db2.gz	APSDKLGHIIHREV-ZCFIWIBFSA-N	0	0	172.203	0.924	10	30		ACEERN
C=CCNC(=O)N1C[C@H](C)OC[C@H]1C	334896056	352084212	/nfs/dbraw/zinc/08/42/12/352084212.db2.gz	XFBOPMMACQNAGV-BDAKNGLRSA-N	0	0	198.266	0.991	10	30		ACEERN
CC#CCNC(=O)C1CCC(=O)CC1	334926768	352085749	/nfs/dbraw/zinc/08/57/49/352085749.db2.gz	AXSSYMISLSKXGO-UHFFFAOYSA-N	0	0	193.246	0.885	10	30		ACEERN
N#CCN(CC#N)C(=O)C1CC=CC1	334963372	352086148	/nfs/dbraw/zinc/08/61/48/352086148.db2.gz	DKJPLJFRZAEVQL-UHFFFAOYSA-N	0	0	189.218	0.828	10	30		ACEERN
C[C@@H]1CN(CCCC#N)CC(=O)N1C	334975991	352087034	/nfs/dbraw/zinc/08/70/34/352087034.db2.gz	ZWRKBCQGGBPRLE-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@H]1CN(CCCC#N)CC(=O)N1C	334975994	352087208	/nfs/dbraw/zinc/08/72/08/352087208.db2.gz	ZWRKBCQGGBPRLE-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(C)=O	335117820	352089285	/nfs/dbraw/zinc/08/92/85/352089285.db2.gz	OYTQLVXTNMSSKO-IUCAKERBSA-N	0	0	169.224	0.714	10	30		ACEERN
C[C@H](C#N)CNC(=O)N[C@@H]1CC12CC2	335212197	352091216	/nfs/dbraw/zinc/09/12/16/352091216.db2.gz	ABHITQIZPKHPSF-HTQZYQBOSA-N	0	0	193.250	0.998	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N[C@H]1CC12CC2	335212203	352091324	/nfs/dbraw/zinc/09/13/24/352091324.db2.gz	ABHITQIZPKHPSF-YUMQZZPRSA-N	0	0	193.250	0.998	10	30		ACEERN
C[C@@H](C#N)CNC(=O)N[C@@H]1CC12CC2	335212199	352091419	/nfs/dbraw/zinc/09/14/19/352091419.db2.gz	ABHITQIZPKHPSF-JGVFFNPUSA-N	0	0	193.250	0.998	10	30		ACEERN
N#CCC(=O)N1CCO[C@H](C2CC2)C1	335207007	352091586	/nfs/dbraw/zinc/09/15/86/352091586.db2.gz	VOTXDROMQSYBAK-VIFPVBQESA-N	0	0	194.234	0.537	10	30		ACEERN
CC#CCn1ccc2ncncc2c1=O	335243794	352092929	/nfs/dbraw/zinc/09/29/29/352092929.db2.gz	GYEUNQGEGKYAFP-UHFFFAOYSA-N	0	0	199.213	0.815	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)N(C)C	335304092	352094145	/nfs/dbraw/zinc/09/41/45/352094145.db2.gz	UVXJRWWYNGYFNA-IUCAKERBSA-N	0	0	198.266	0.849	10	30		ACEERN
CCSCn1cnc(C#N)cc1=O	335358944	352095917	/nfs/dbraw/zinc/09/59/17/352095917.db2.gz	FBKMFGWFEQLPGG-UHFFFAOYSA-N	0	0	195.247	0.826	10	30		ACEERN
CC1(C(N)=O)CN(CCC#N)C1	335387476	352096633	/nfs/dbraw/zinc/09/66/33/352096633.db2.gz	DKOBAWQYBYBTHR-UHFFFAOYSA-N	0	0	167.212	0.757	10	30		ACEERN
CO[C@H]1CCCC[C@@H]1NC(=O)CC#N	335387136	352096680	/nfs/dbraw/zinc/09/66/80/352096680.db2.gz	CDIXXPIGOSMREH-IUCAKERBSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CC(C)(C)C(=O)N1CCN(C)CC1	335397862	352096710	/nfs/dbraw/zinc/09/67/10/352096710.db2.gz	FTDSYVLJUUJOCY-UHFFFAOYSA-N	0	0	196.294	0.973	10	30		ACEERN
CCOC1(C)CN(C(=O)[C@H](C)C#N)C1	335422242	352097322	/nfs/dbraw/zinc/09/73/22/352097322.db2.gz	QEYDHHCWVHTCJE-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCN1CCO[C@]2(CCSC2)C1	335409702	352097366	/nfs/dbraw/zinc/09/73/66/352097366.db2.gz	JZXCZBXTKBBQQG-SECBINFHSA-N	0	0	198.291	0.718	10	30		ACEERN
N#CCN1CCO[C@@]2(CCSC2)C1	335409704	352097374	/nfs/dbraw/zinc/09/73/74/352097374.db2.gz	JZXCZBXTKBBQQG-VIFPVBQESA-N	0	0	198.291	0.718	10	30		ACEERN
CCOC1(C)CN(C(=O)[C@@H](C)C#N)C1	335422245	352097693	/nfs/dbraw/zinc/09/76/93/352097693.db2.gz	QEYDHHCWVHTCJE-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](F)C1	335451448	352098818	/nfs/dbraw/zinc/09/88/18/352098818.db2.gz	RYAIWKRHJVFRHJ-SSDOTTSWSA-N	0	0	172.203	0.926	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](F)C1	335451449	352099109	/nfs/dbraw/zinc/09/91/09/352099109.db2.gz	RYAIWKRHJVFRHJ-ZETCQYMHSA-N	0	0	172.203	0.926	10	30		ACEERN
C[C@H]1COC[C@@H](C)N1CC#N	335492221	352100337	/nfs/dbraw/zinc/10/03/37/352100337.db2.gz	QURYQRQTDBFMSH-OCAPTIKFSA-N	0	0	154.213	0.619	10	30		ACEERN
C[C@H]1COC[C@H](C)N1CC#N	335492222	352100372	/nfs/dbraw/zinc/10/03/72/352100372.db2.gz	QURYQRQTDBFMSH-YUMQZZPRSA-N	0	0	154.213	0.619	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCC(=O)C1	335488231	352100413	/nfs/dbraw/zinc/10/04/13/352100413.db2.gz	DMWWCAOQPHUVKO-MRVPVSSYSA-N	0	0	179.219	0.495	10	30		ACEERN
C[C@@H]1COC[C@@H](C)N1CC#N	335492220	352100419	/nfs/dbraw/zinc/10/04/19/352100419.db2.gz	QURYQRQTDBFMSH-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
N#CC1(CN2C[C@H](F)C[C@H]2CO)CC1	335516489	352101081	/nfs/dbraw/zinc/10/10/81/352101081.db2.gz	KEJLOLQXDFOLOI-BDAKNGLRSA-N	0	0	198.241	0.695	10	30		ACEERN
N#CC1(CN2C[C@H](F)C[C@@H]2CO)CC1	335516491	352101149	/nfs/dbraw/zinc/10/11/49/352101149.db2.gz	KEJLOLQXDFOLOI-RKDXNWHRSA-N	0	0	198.241	0.695	10	30		ACEERN
N#CC1(CN2C[C@@H](F)C[C@@H]2CO)CC1	335516490	352101348	/nfs/dbraw/zinc/10/13/48/352101348.db2.gz	KEJLOLQXDFOLOI-DTWKUNHWSA-N	0	0	198.241	0.695	10	30		ACEERN
C=CCNC(=O)c1cn2c(n1)CCC2	335507972	352101469	/nfs/dbraw/zinc/10/14/69/352101469.db2.gz	SDNIDNRALJSDIF-UHFFFAOYSA-N	0	0	191.234	0.745	10	30		ACEERN
N#CCN1CCSC[C@@H]1CCO	335529205	352101859	/nfs/dbraw/zinc/10/18/59/352101859.db2.gz	ZWRRFNGLCDAWNN-QMMMGPOBSA-N	0	0	186.280	0.310	10	30		ACEERN
C[C@@H](C#N)C(=O)N1CC(C)(C(N)=O)C1	335536940	352102436	/nfs/dbraw/zinc/10/24/36/352102436.db2.gz	WIGXABDLQVUWNO-LURJTMIESA-N	0	0	195.222	0.530	10	30		ACEERN
CC#CCNC(=O)[C@@]1(C)C[C@@H]1F	335538133	352102528	/nfs/dbraw/zinc/10/25/28/352102528.db2.gz	GKJMAKQIDQCHQP-CBAPKCEASA-N	0	0	169.199	0.874	10	30		ACEERN
CC(C)(C#N)CC(=O)N[C@@H]1CC[C@H]1O	335546415	352102711	/nfs/dbraw/zinc/10/27/11/352102711.db2.gz	JOERFJGIQONVDA-HTQZYQBOSA-N	0	0	196.250	0.566	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1CCC(=O)C1	335546541	352102718	/nfs/dbraw/zinc/10/27/18/352102718.db2.gz	FNVCUPPKWAHPTF-SECBINFHSA-N	0	0	193.246	0.837	10	30		ACEERN
C[C@H](C#N)C(=O)N1CC(C)(C(N)=O)C1	335536941	352102800	/nfs/dbraw/zinc/10/28/00/352102800.db2.gz	WIGXABDLQVUWNO-ZCFIWIBFSA-N	0	0	195.222	0.530	10	30		ACEERN
CC#CCNC(=O)[C@]1(C)C[C@H]1F	335538135	352102811	/nfs/dbraw/zinc/10/28/11/352102811.db2.gz	GKJMAKQIDQCHQP-VXNVDRBHSA-N	0	0	169.199	0.874	10	30		ACEERN
CC#CCNC(=O)[C@@]1(C)C[C@H]1F	335538132	352102821	/nfs/dbraw/zinc/10/28/21/352102821.db2.gz	GKJMAKQIDQCHQP-APPZFPTMSA-N	0	0	169.199	0.874	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CCC(=O)C1	335546542	352102858	/nfs/dbraw/zinc/10/28/58/352102858.db2.gz	FNVCUPPKWAHPTF-VIFPVBQESA-N	0	0	193.246	0.837	10	30		ACEERN
CC#CCNC(=O)[C@]1(C)C[C@@H]1F	335538134	352102864	/nfs/dbraw/zinc/10/28/64/352102864.db2.gz	GKJMAKQIDQCHQP-IONNQARKSA-N	0	0	169.199	0.874	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H]1CC[C@H]1O	335569201	352103239	/nfs/dbraw/zinc/10/32/39/352103239.db2.gz	QXFVTOOLYCKDGQ-HTQZYQBOSA-N	0	0	183.251	0.838	10	30		ACEERN
COC[C@H]1CCN1C(=O)C(C)(C)C#N	335556846	352103251	/nfs/dbraw/zinc/10/32/51/352103251.db2.gz	IEPLGQIFQBEEHB-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CC1(Cn2ncsc2=O)CCC1	335573319	352103844	/nfs/dbraw/zinc/10/38/44/352103844.db2.gz	OQTGDYZJZUJLCC-UHFFFAOYSA-N	0	0	195.247	0.999	10	30		ACEERN
CC#CCN1CCCCS1(=O)=O	335570282	352104089	/nfs/dbraw/zinc/10/40/89/352104089.db2.gz	FSHJDXGQCOHULU-UHFFFAOYSA-N	0	0	187.264	0.435	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](OC)C1	335573825	352104149	/nfs/dbraw/zinc/10/41/49/352104149.db2.gz	SHJZLAZQXLUDKP-MRVPVSSYSA-N	0	0	184.239	0.603	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N1CCCO1	335585067	352105352	/nfs/dbraw/zinc/10/53/52/352105352.db2.gz	ZSKBMKMLPHFBRR-VIFPVBQESA-N	0	0	185.223	0.477	10	30		ACEERN
C=CC(C)(C)C(=O)N1CC(=O)N(C)C1	335591793	352105432	/nfs/dbraw/zinc/10/54/32/352105432.db2.gz	WAMXRQVSSVIZJO-UHFFFAOYSA-N	0	0	196.250	0.457	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)N1CC(O)C1	335593751	352105901	/nfs/dbraw/zinc/10/59/01/352105901.db2.gz	MGIJOAATGWSEDF-QMMMGPOBSA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)N1CC(O)C1	335593750	352106052	/nfs/dbraw/zinc/10/60/52/352106052.db2.gz	MGIJOAATGWSEDF-MRVPVSSYSA-N	0	0	183.251	0.792	10	30		ACEERN
CC#CCN1C(=O)CC2(CCC2)C1=O	335621398	352106930	/nfs/dbraw/zinc/10/69/30/352106930.db2.gz	CAWQIPCZGDHGAM-UHFFFAOYSA-N	0	0	191.230	0.939	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@H]1CC	335671539	352108073	/nfs/dbraw/zinc/10/80/73/352108073.db2.gz	LZSJAYHFYPZASK-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
CC#CCNC(=O)c1cnnc(C)c1	335679376	352108091	/nfs/dbraw/zinc/10/80/91/352108091.db2.gz	OTGDUYAFJJGGHR-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
C=CCNC(=O)N1CCOC[C@@H]1CC	335671540	352108474	/nfs/dbraw/zinc/10/84/74/352108474.db2.gz	LZSJAYHFYPZASK-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
COC(C)(C)C(=O)N1CC(C)(C#N)C1	335691454	352108914	/nfs/dbraw/zinc/10/89/14/352108914.db2.gz	MSVBAWMYEBSDAP-UHFFFAOYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC1(C)CC[C@H](CNC(=O)CC#N)O1	335684291	352109292	/nfs/dbraw/zinc/10/92/92/352109292.db2.gz	IWGXJSGZAVBCCK-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CCNC(=O)[C@@H]1CCCCC(=O)N1	335687925	352109412	/nfs/dbraw/zinc/10/94/12/352109412.db2.gz	BOLXOBOLKNYMAF-QMMMGPOBSA-N	0	0	196.250	0.347	10	30		ACEERN
CC(C)c1n[nH]cc1C(=O)NCC#N	335761952	352111613	/nfs/dbraw/zinc/11/16/13/352111613.db2.gz	YYXICHQDBONUSX-UHFFFAOYSA-N	0	0	192.222	0.786	10	30		ACEERN
C=CCNC(=O)N1CC(=O)N(CC)C1	335751223	352111652	/nfs/dbraw/zinc/11/16/52/352111652.db2.gz	FPDMPWBSOZFTIR-UHFFFAOYSA-N	0	0	197.238	0.004	10	30		ACEERN
CC#CCn1ncc2cccnc2c1=O	335779125	352112829	/nfs/dbraw/zinc/11/28/29/352112829.db2.gz	GZEVFCFUDMVLQI-UHFFFAOYSA-N	0	0	199.213	0.815	10	30		ACEERN
CC#CCn1cnc2c(c1=O)CCC2	335809520	352113425	/nfs/dbraw/zinc/11/34/25/352113425.db2.gz	GXLFGFQZCDUGBK-UHFFFAOYSA-N	0	0	188.230	0.755	10	30		ACEERN
C=C(C)[C@H]1OCC[C@H]1C(=O)NCC#N	335802747	352114003	/nfs/dbraw/zinc/11/40/03/352114003.db2.gz	CALBCPJLKPQJEU-RKDXNWHRSA-N	0	0	194.234	0.607	10	30		ACEERN
N#CC1CCC(CNC(=O)CO)CC1	335880887	352116272	/nfs/dbraw/zinc/11/62/72/352116272.db2.gz	LAGCWZBJRDPFTH-UHFFFAOYSA-N	0	0	196.250	0.425	10	30		ACEERN
CCc1nc(C(=O)NCC#N)c(C)o1	335914608	352118573	/nfs/dbraw/zinc/11/85/73/352118573.db2.gz	AKQMKGLYMHHYBW-UHFFFAOYSA-N	0	0	193.206	0.799	10	30		ACEERN
C=CCN1CC[C@H](n2ccnc2)C1=O	335921428	352118966	/nfs/dbraw/zinc/11/89/66/352118966.db2.gz	BHSXSUHOGLDBST-VIFPVBQESA-N	0	0	191.234	0.843	10	30		ACEERN
C=CCN1CC[C@@H](n2ccnc2)C1=O	335921427	352118977	/nfs/dbraw/zinc/11/89/77/352118977.db2.gz	BHSXSUHOGLDBST-SECBINFHSA-N	0	0	191.234	0.843	10	30		ACEERN
C=C(C)C[N@@H+]1CCNC(=O)CC1	335916984	352119270	/nfs/dbraw/zinc/11/92/70/352119270.db2.gz	CKUSEFCHVNTYMB-UHFFFAOYSA-N	0	0	168.240	0.384	10	30		ACEERN
CC#CCN(C)C(=O)c1cn(C)cn1	335984491	352120761	/nfs/dbraw/zinc/12/07/61/352120761.db2.gz	GWXDIZQNKYRQNZ-UHFFFAOYSA-N	0	0	191.234	0.515	10	30		ACEERN
CC#CCN(C)C(=O)C1CC(=O)C1	335973715	352120676	/nfs/dbraw/zinc/12/06/76/352120676.db2.gz	CILAKZBKYVPMKC-UHFFFAOYSA-N	0	0	179.219	0.447	10	30		ACEERN
CC#CCN(C)C(=O)c1cc[nH]n1	335984785	352120811	/nfs/dbraw/zinc/12/08/11/352120811.db2.gz	DCECQEXCDFWKAR-UHFFFAOYSA-N	0	0	177.207	0.505	10	30		ACEERN
CC#CCn1cnn(C(C)(C)C)c1=O	335968240	352120973	/nfs/dbraw/zinc/12/09/73/352120973.db2.gz	MTVAHONCSNWTFE-UHFFFAOYSA-N	0	0	193.250	0.823	10	30		ACEERN
C=C(C)CN(C)C(=O)[C@@H]1COCCO1	335965239	352121010	/nfs/dbraw/zinc/12/10/10/352121010.db2.gz	AXVJUBHKIIBJNJ-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
CC#CCN(C)C(=O)c1ccon1	335984493	352121134	/nfs/dbraw/zinc/12/11/34/352121134.db2.gz	HAZBFKDNTLBWMT-UHFFFAOYSA-N	0	0	178.191	0.770	10	30		ACEERN
C[C@H]1COCCN1C(=O)CCCC#N	336030694	352123199	/nfs/dbraw/zinc/12/31/99/352123199.db2.gz	VLCLFVYYBIDQPF-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CN1CCN(C(=O)C2CC2)C[C@H]1C#N	336060610	352123616	/nfs/dbraw/zinc/12/36/16/352123616.db2.gz	MPBUPONWOIVHAD-SECBINFHSA-N	0	0	193.250	0.063	10	30		ACEERN
CN1CCN(C(=O)C2CC2)C[C@@H]1C#N	336060611	352124104	/nfs/dbraw/zinc/12/41/04/352124104.db2.gz	MPBUPONWOIVHAD-VIFPVBQESA-N	0	0	193.250	0.063	10	30		ACEERN
CN(CC#N)C(=O)[C@H]1CCC(C)(C)O1	336107133	352125471	/nfs/dbraw/zinc/12/54/71/352125471.db2.gz	DNZJRLLDZPKUBJ-MRVPVSSYSA-N	0	0	196.250	0.926	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1CCC(C)(C)O1	336093981	352125821	/nfs/dbraw/zinc/12/58/21/352125821.db2.gz	AVMFCFBGSMLOJH-YUMQZZPRSA-N	0	0	196.250	0.972	10	30		ACEERN
C=CCN(C)C(=O)c1cnn(C)c1C	336098126	352125581	/nfs/dbraw/zinc/12/55/81/352125581.db2.gz	AYEKDFAPTFFIGS-UHFFFAOYSA-N	0	0	193.250	0.987	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1CCC(C)(C)O1	336093980	352125651	/nfs/dbraw/zinc/12/56/51/352125651.db2.gz	AVMFCFBGSMLOJH-JGVFFNPUSA-N	0	0	196.250	0.972	10	30		ACEERN
C=CCCC(=O)N1C[C@@H](O)C2(CC2)C1	336110144	352125834	/nfs/dbraw/zinc/12/58/34/352125834.db2.gz	BHGMENZAYUMKST-SECBINFHSA-N	0	0	195.262	0.936	10	30		ACEERN
C=CCCC(=O)N1C[C@H](O)C2(CC2)C1	336110145	352125860	/nfs/dbraw/zinc/12/58/60/352125860.db2.gz	BHGMENZAYUMKST-VIFPVBQESA-N	0	0	195.262	0.936	10	30		ACEERN
CN(CC#N)C(=O)[C@@H]1CCC(C)(C)O1	336107134	352125964	/nfs/dbraw/zinc/12/59/64/352125964.db2.gz	DNZJRLLDZPKUBJ-QMMMGPOBSA-N	0	0	196.250	0.926	10	30		ACEERN
CC#CCNC(=O)C1CC(C)(O)C1	336203654	352128841	/nfs/dbraw/zinc/12/88/41/352128841.db2.gz	IGOVYUCHDLVAFY-UHFFFAOYSA-N	0	0	181.235	0.287	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1CC(C)(O)C1	336191960	352129264	/nfs/dbraw/zinc/12/92/64/352129264.db2.gz	VPZYVWJGAGQNLP-ZNFPMYQNSA-N	0	0	183.251	0.838	10	30		ACEERN
CN(CCC#N)C(=O)C1CC(C)(O)C1	336240364	352132202	/nfs/dbraw/zinc/13/22/02/352132202.db2.gz	HRWJULJTQIIPLL-UHFFFAOYSA-N	0	0	196.250	0.519	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCOC[C@H]1C	336281131	352133485	/nfs/dbraw/zinc/13/34/85/352133485.db2.gz	BXRLPWHTIMJONN-BDAKNGLRSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCOC[C@@H]1C	336281132	352133524	/nfs/dbraw/zinc/13/35/24/352133524.db2.gz	BXRLPWHTIMJONN-DTWKUNHWSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCN(C)C(=O)C1CC(C)(O)C1	336273048	352133551	/nfs/dbraw/zinc/13/35/51/352133551.db2.gz	UGTSRYLPQKWEEN-UHFFFAOYSA-N	0	0	183.251	0.792	10	30		ACEERN
C=CCN(C)C(=O)c1cc(C)n(C)n1	336266176	352133937	/nfs/dbraw/zinc/13/39/37/352133937.db2.gz	BMLFQJBLMBZOHT-UHFFFAOYSA-N	0	0	193.250	0.987	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCOC[C@H]1C	336281134	352134075	/nfs/dbraw/zinc/13/40/75/352134075.db2.gz	BXRLPWHTIMJONN-RKDXNWHRSA-N	0	0	198.266	0.897	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCOC[C@@H]1C	336281133	352134133	/nfs/dbraw/zinc/13/41/33/352134133.db2.gz	BXRLPWHTIMJONN-IUCAKERBSA-N	0	0	198.266	0.897	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H](O)C2(CC2)C1	336307654	352135308	/nfs/dbraw/zinc/13/53/08/352135308.db2.gz	SGAFQPPVKNZAJU-JGVFFNPUSA-N	0	0	194.234	0.129	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@@H](O)C2(CC2)C1	336307653	352135351	/nfs/dbraw/zinc/13/53/51/352135351.db2.gz	SGAFQPPVKNZAJU-HTQZYQBOSA-N	0	0	194.234	0.129	10	30		ACEERN
C=CCN1C(=O)C(=O)N(C(C)C)C1=O	336324195	352135385	/nfs/dbraw/zinc/13/53/85/352135385.db2.gz	AYAXRQOOBIORAP-UHFFFAOYSA-N	0	0	196.206	0.372	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@H](O)C2(CC2)C1	336307655	352135405	/nfs/dbraw/zinc/13/54/05/352135405.db2.gz	SGAFQPPVKNZAJU-SFYZADRCSA-N	0	0	194.234	0.129	10	30		ACEERN
C=CCNC(=O)[C@@]1(C)CCC(=O)NC1	336324372	352135753	/nfs/dbraw/zinc/13/57/53/352135753.db2.gz	HKLUDOVBRGCIFQ-JTQLQIEISA-N	0	0	196.250	0.205	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@H](O)C2(CC2)C1	336307656	352135943	/nfs/dbraw/zinc/13/59/43/352135943.db2.gz	SGAFQPPVKNZAJU-YUMQZZPRSA-N	0	0	194.234	0.129	10	30		ACEERN
CC#CCN(C)C(=O)c1ccncn1	336314414	352136002	/nfs/dbraw/zinc/13/60/02/352136002.db2.gz	BFUSMULUAQSFMU-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
CCc1cnccc1C(=O)NCC#N	336360013	352138703	/nfs/dbraw/zinc/13/87/03/352138703.db2.gz	BEXNFUTXXDAECL-UHFFFAOYSA-N	0	0	189.218	0.897	10	30		ACEERN
C=CCCC(=O)N1CC(=O)N(C)C1	336358175	352138809	/nfs/dbraw/zinc/13/88/09/352138809.db2.gz	IXSRTBVYABJNKI-UHFFFAOYSA-N	0	0	182.223	0.211	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CCCOCC1	336421139	352141478	/nfs/dbraw/zinc/14/14/78/352141478.db2.gz	KCTURNDVXLNLKX-SNVBAGLBSA-N	0	0	195.262	0.943	10	30		ACEERN
CC#CCN(C)C(=O)c1cncn1C	336378616	352139846	/nfs/dbraw/zinc/13/98/46/352139846.db2.gz	CAIKWINKCQQAFM-UHFFFAOYSA-N	0	0	191.234	0.515	10	30		ACEERN
CCCCC(=O)N1CCOC[C@H]1C#N	336396872	352140318	/nfs/dbraw/zinc/14/03/18/352140318.db2.gz	DOQIHLWGSPEBOQ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
CC#CCNC(=O)c1ccnc(C#N)c1	336414336	352140581	/nfs/dbraw/zinc/14/05/81/352140581.db2.gz	PHQYILUZXPDEMK-UHFFFAOYSA-N	0	0	199.213	0.706	10	30		ACEERN
CC#CCNC(=O)[C@H]1CCCOCC1	336421130	352141040	/nfs/dbraw/zinc/14/10/40/352141040.db2.gz	KCTURNDVXLNLKX-JTQLQIEISA-N	0	0	195.262	0.943	10	30		ACEERN
C=C1CCN(Cc2ncnn2C)CC1	336418306	352141214	/nfs/dbraw/zinc/14/12/14/352141214.db2.gz	BIGFYBSUWVUBIN-UHFFFAOYSA-N	0	0	192.266	0.967	10	30		ACEERN
C=C(C)CN1CCN2C(=O)N=NC2C1	336420845	352141260	/nfs/dbraw/zinc/14/12/60/352141260.db2.gz	IYRFIOMUHGQHKF-UHFFFAOYSA-N	0	0	194.238	0.375	10	30		ACEERN
C=C(C)CNC(=O)N1CC(=O)N(C)C1	336453714	352142532	/nfs/dbraw/zinc/14/25/32/352142532.db2.gz	GAVWYEHHHSOWTF-UHFFFAOYSA-N	0	0	197.238	0.004	10	30		ACEERN
C=CCN(C)C(=O)C1=CCOCC1	336474812	352142935	/nfs/dbraw/zinc/14/29/35/352142935.db2.gz	GNITZHPOULDDSR-UHFFFAOYSA-N	0	0	181.235	0.978	10	30		ACEERN
C=CCN(C)C(=O)N[C@@H]1CCCOC1	336513967	352143271	/nfs/dbraw/zinc/14/32/71/352143271.db2.gz	FGWWUQBOUOIWAQ-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
CC(C)N(C(=O)CC#N)[C@H]1CCOC1	336504332	352143560	/nfs/dbraw/zinc/14/35/60/352143560.db2.gz	LMCKFZYJTPYEAW-VIFPVBQESA-N	0	0	196.250	0.926	10	30		ACEERN
CC#CCN(C)C(=O)[C@@]1(C)CCOC1	336535829	352144801	/nfs/dbraw/zinc/14/48/01/352144801.db2.gz	BZFVKWSSBVTHLQ-NSHDSACASA-N	0	0	195.262	0.895	10	30		ACEERN
C=C(C)CN1CCNC(=O)[C@@H]1C	336553808	352146147	/nfs/dbraw/zinc/14/61/47/352146147.db2.gz	DSHJFHHAEMNOTA-QMMMGPOBSA-N	0	0	168.240	0.383	10	30		ACEERN
C=C(C)CN1CCNC(=O)[C@H]1C	336553807	352146405	/nfs/dbraw/zinc/14/64/05/352146405.db2.gz	DSHJFHHAEMNOTA-MRVPVSSYSA-N	0	0	168.240	0.383	10	30		ACEERN
CC#CCN1C(=O)CC(C)CC1=O	336553124	352146639	/nfs/dbraw/zinc/14/66/39/352146639.db2.gz	CCXXPUHOILAZPJ-UHFFFAOYSA-N	0	0	179.219	0.795	10	30		ACEERN
C=C(C)CN1C(=O)[C@H]2C[C@H]2C1=O	336554213	352147052	/nfs/dbraw/zinc/14/70/52/352147052.db2.gz	FXWOKYVMXZHSLX-KNVOCYPGSA-N	0	0	165.192	0.567	10	30		ACEERN
C=C(C)CN1C(=O)C[C@H](C)C1=O	336555732	352147230	/nfs/dbraw/zinc/14/72/30/352147230.db2.gz	HNPPNHOKMPNLGA-ZETCQYMHSA-N	0	0	167.208	0.958	10	30		ACEERN
C=C[C@@H](C)NC(=O)N1CC(=O)N(C)C1	336569883	352148816	/nfs/dbraw/zinc/14/88/16/352148816.db2.gz	LWDIYDIHFYITLP-SSDOTTSWSA-N	0	0	197.238	0.002	10	30		ACEERN
C=C(C)CN1CCN(C2CC2)C(=O)C1	336578173	352149485	/nfs/dbraw/zinc/14/94/85/352149485.db2.gz	KCYQMDHOSAQBIR-UHFFFAOYSA-N	0	0	194.278	0.869	10	30		ACEERN
CC#CCN1CCN(C2CC2)C(=O)C1	336578168	352149591	/nfs/dbraw/zinc/14/95/91/352149591.db2.gz	JEINJKVOSPEWCM-UHFFFAOYSA-N	0	0	192.262	0.316	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CO[C@H](C)C1	336594397	352150433	/nfs/dbraw/zinc/15/04/33/352150433.db2.gz	HOIYEGUPAVNSCW-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H]1CO[C@H](C)C1	336594400	352150780	/nfs/dbraw/zinc/15/07/80/352150780.db2.gz	HOIYEGUPAVNSCW-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
CC#CCN(C)C(=O)[C@H]1CO[C@@H](C)C1	336594399	352150795	/nfs/dbraw/zinc/15/07/95/352150795.db2.gz	HOIYEGUPAVNSCW-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)N[C@H](CF)C1=O	348977409	352152043	/nfs/dbraw/zinc/15/20/43/352152043.db2.gz	CFKZQHLEVZBNAZ-NTSWFWBYSA-N	0	0	199.185	0.036	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)N[C@@H](CF)C1=O	348977414	352152057	/nfs/dbraw/zinc/15/20/57/352152057.db2.gz	CFKZQHLEVZBNAZ-WDSKDSINSA-N	0	0	199.185	0.036	10	30		ACEERN
N#CCCCN1C(=O)N[C@H](CF)C1=O	348978444	352152080	/nfs/dbraw/zinc/15/20/80/352152080.db2.gz	CXVMIBMJHDUJDK-ZCFIWIBFSA-N	0	0	199.185	0.180	10	30		ACEERN
C[C@H](C#N)CN1C(=O)N[C@H](CF)C1=O	348977411	352152084	/nfs/dbraw/zinc/15/20/84/352152084.db2.gz	CFKZQHLEVZBNAZ-PHDIDXHHSA-N	0	0	199.185	0.036	10	30		ACEERN
C[C@H](C#N)CN1C(=O)N[C@@H](CF)C1=O	348977412	352152111	/nfs/dbraw/zinc/15/21/11/352152111.db2.gz	CFKZQHLEVZBNAZ-RITPCOANSA-N	0	0	199.185	0.036	10	30		ACEERN
CCN1CC(=O)N(CCCC#N)C1=O	349121133	352152118	/nfs/dbraw/zinc/15/21/18/352152118.db2.gz	GZCVQWDREQJZCR-UHFFFAOYSA-N	0	0	195.222	0.574	10	30		ACEERN
N#CCCCN1C(=O)N[C@@H](CF)C1=O	348978437	352152154	/nfs/dbraw/zinc/15/21/54/352152154.db2.gz	CXVMIBMJHDUJDK-LURJTMIESA-N	0	0	199.185	0.180	10	30		ACEERN
C[C@@H](O)CNC(=O)CC1(C#N)CC1	378848515	352152611	/nfs/dbraw/zinc/15/26/11/352152611.db2.gz	BXWLHJGLVKLFFC-SSDOTTSWSA-N	0	0	182.223	0.177	10	30		ACEERN
N#Cc1cnc(C2CSC2)nc1N	405142349	352157111	/nfs/dbraw/zinc/15/71/11/352157111.db2.gz	SZUWWZZORHQUBC-UHFFFAOYSA-N	0	0	192.247	0.591	10	30		ACEERN
C#CC1CC(O)C1	409434188	352161338	/nfs/dbraw/zinc/16/13/38/352161338.db2.gz	VHLPAIGJHUGXCS-UHFFFAOYSA-N	0	0	96.129	0.391	10	30		ACEERN
COC[C@@H]1CN(C(=O)CC#N)C[C@@H]1C	409434138	352161445	/nfs/dbraw/zinc/16/14/45/352161445.db2.gz	OEZLBVDOVBSZRT-IUCAKERBSA-N	0	0	196.250	0.641	10	30		ACEERN
COC[C@@H]1CN(C(=O)CC#N)C[C@H]1C	409434136	352161457	/nfs/dbraw/zinc/16/14/57/352161457.db2.gz	OEZLBVDOVBSZRT-BDAKNGLRSA-N	0	0	196.250	0.641	10	30		ACEERN
COC[C@H]1CN(C(=O)CC#N)C[C@@H]1C	409434137	352161575	/nfs/dbraw/zinc/16/15/75/352161575.db2.gz	OEZLBVDOVBSZRT-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
COC[C@H]1CN(C(=O)CC#N)C[C@H]1C	409434139	352161642	/nfs/dbraw/zinc/16/16/42/352161642.db2.gz	OEZLBVDOVBSZRT-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C#C[C@@]12COC[C@@H]1C2	409434380	352162103	/nfs/dbraw/zinc/16/21/03/352162103.db2.gz	XEMQPPJQXWWENG-NKWVEPMBSA-N	0	0	108.140	0.656	10	30		ACEERN
O=C(CS)N1CC(C(F)F)C1	575454105	352223691	/nfs/dbraw/zinc/22/36/91/352223691.db2.gz	LUCCMJMUHDPVKL-UHFFFAOYSA-N	0	0	181.207	0.640	10	30		ACEERN
CC#CCN(C)C(=O)c1cccnn1	527532002	352165684	/nfs/dbraw/zinc/16/56/84/352165684.db2.gz	GTJQDOUGAPFPCN-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
C=CCNC(=O)Cn1cncc1C	527643540	352167834	/nfs/dbraw/zinc/16/78/34/352167834.db2.gz	RVULULXJHRRAQX-UHFFFAOYSA-N	0	0	179.223	0.494	10	30		ACEERN
Cc1c(CCC=O)cnn1C	575464276	352258360	/nfs/dbraw/zinc/25/83/60/352258360.db2.gz	HSDSKDUTJSVWKJ-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@H](NCC#N)[C@@H]1C	528758344	352180692	/nfs/dbraw/zinc/18/06/92/352180692.db2.gz	SYMWSWFRUJGBQA-BZNPZCIMSA-N	0	0	168.240	0.911	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@H](NCC#N)[C@H]1C	528758346	352180824	/nfs/dbraw/zinc/18/08/24/352180824.db2.gz	SYMWSWFRUJGBQA-RBXMUDONSA-N	0	0	168.240	0.911	10	30		ACEERN
CCO[C@@]1(C)C[C@H]1NC(=O)[C@@H](C)C#N	529852387	352184099	/nfs/dbraw/zinc/18/40/99/352184099.db2.gz	AFJMFYCRNBSBMH-XKSSXDPKSA-N	0	0	196.250	0.830	10	30		ACEERN
CC1(C)OC[C@H]2C[C@]21NC(=O)CC#N	529795347	352184123	/nfs/dbraw/zinc/18/41/23/352184123.db2.gz	MNHXAFHAUUISSA-XCBNKYQSSA-N	0	0	194.234	0.584	10	30		ACEERN
CC1(C)OC[C@@H]2C[C@@]21NC(=O)CC#N	529795346	352184184	/nfs/dbraw/zinc/18/41/84/352184184.db2.gz	MNHXAFHAUUISSA-OIBJUYFYSA-N	0	0	194.234	0.584	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@@H]1C[C@]1(C)OCC	529857161	352184443	/nfs/dbraw/zinc/18/44/43/352184443.db2.gz	CBFREVOGOLXYRY-XKSSXDPKSA-N	0	0	199.250	0.217	10	30		ACEERN
CCO[C@@]1(C)C[C@H]1NC(=O)[C@H](C)C#N	529852381	352184480	/nfs/dbraw/zinc/18/44/80/352184480.db2.gz	AFJMFYCRNBSBMH-MRTMQBJTSA-N	0	0	196.250	0.830	10	30		ACEERN
CCO[C@@]1(C)C[C@H]1NC(=O)CC#N	529855372	352184501	/nfs/dbraw/zinc/18/45/01/352184501.db2.gz	NFZRTGUDESCGMN-APPZFPTMSA-N	0	0	182.223	0.584	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@@H]1C[C@]1(C)OCC	529857160	352184532	/nfs/dbraw/zinc/18/45/32/352184532.db2.gz	CBFREVOGOLXYRY-MRTMQBJTSA-N	0	0	199.250	0.217	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@H](NC(=O)CC#N)[C@H]1C	529977290	352184571	/nfs/dbraw/zinc/18/45/71/352184571.db2.gz	IJVBNGLDBNVNPG-QHOPCYEYSA-N	0	0	196.250	0.828	10	30		ACEERN
C[C@@H]1O[C@H](C)[C@@H](NC(=O)CC#N)[C@H]1C	529977289	352184590	/nfs/dbraw/zinc/18/45/90/352184590.db2.gz	IJVBNGLDBNVNPG-OORONAJNSA-N	0	0	196.250	0.828	10	30		ACEERN
C=CC(C)(C)C(=O)NCC1COC1	530120861	352184883	/nfs/dbraw/zinc/18/48/83/352184883.db2.gz	YFGZCOCPJDMBPJ-UHFFFAOYSA-N	0	0	183.251	0.961	10	30		ACEERN
C=CCN(C)C(=O)c1nncs1	530185841	352187352	/nfs/dbraw/zinc/18/73/52/352187352.db2.gz	GNHPVCLDVCGHBA-UHFFFAOYSA-N	0	0	183.236	0.796	10	30		ACEERN
N#Cc1ncccn1	575357034	352197559	/nfs/dbraw/zinc/19/75/59/352197559.db2.gz	RUIHTUSGYAFWOZ-UHFFFAOYSA-N	0	0	105.100	0.138	10	30		ACEERN
[O-][N+]1=C(c2cccs2)CN(O)C1	575349205	352197562	/nfs/dbraw/zinc/19/75/62/352197562.db2.gz	PSJFBQYVBWZPQS-SREVYHEPSA-N	0	0	185.228	0.006	10	30		ACEERN
[O-][N+]1=C(c2cccs2)CN(O)C1	575349206	352197786	/nfs/dbraw/zinc/19/77/86/352197786.db2.gz	PSJFBQYVBWZPQS-VOTSOKGWSA-N	0	0	185.228	0.006	10	30		ACEERN
C#CCOCCOCCS	575419645	352198421	/nfs/dbraw/zinc/19/84/21/352198421.db2.gz	HGQFMLCBJVWAEY-UHFFFAOYSA-N	0	0	160.238	0.583	10	30		ACEERN
C=CCn1oc(N)cc1=O	575423379	352199630	/nfs/dbraw/zinc/19/96/30/352199630.db2.gz	UFRJTADLRMSJGX-UHFFFAOYSA-N	0	0	140.142	0.210	10	30		ACEERN
N#Cc1c(C=O)[nH]c2c1COCC2	575433693	352201462	/nfs/dbraw/zinc/20/14/62/352201462.db2.gz	COGYVRGYQLJJMJ-UHFFFAOYSA-N	0	0	176.175	0.772	10	30		ACEERN
N#Cc1cnc(Cl)c(NN)c1	575434059	352201961	/nfs/dbraw/zinc/20/19/61/352201961.db2.gz	DRZMXSVOTGPSOA-UHFFFAOYSA-N	0	0	168.587	0.892	10	30		ACEERN
CC#CC(C(=O)OCC)C(=O)OCC	575444267	352206817	/nfs/dbraw/zinc/20/68/17/352206817.db2.gz	HQAIIYFCJNAORW-UHFFFAOYSA-N	0	0	198.218	0.752	10	30		ACEERN
CC(C)(C)OC(=O)N=CNN	575444438	352206863	/nfs/dbraw/zinc/20/68/63/352206863.db2.gz	KSXSXOROBGJNQS-UHFFFAOYSA-N	0	0	159.189	0.413	10	30		ACEERN
C#CCC(=O)NCC(C)(F)F	575449576	352208527	/nfs/dbraw/zinc/20/85/27/352208527.db2.gz	DIFMTPNIWRITSW-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
C=C[C@@H](O)c1cccc(N)n1	575449575	352208563	/nfs/dbraw/zinc/20/85/63/352208563.db2.gz	BVFYARMDKGHZFL-SSDOTTSWSA-N	0	0	150.181	0.883	10	30		ACEERN
NN=C(N)c1n[nH]c2ccccc12	575449586	352208569	/nfs/dbraw/zinc/20/85/69/352208569.db2.gz	CGHFVNOOBHHTMN-UHFFFAOYSA-N	0	0	175.195	0.142	10	30		ACEERN
C=C[C@H](O)c1cccc(N)n1	575449580	352208588	/nfs/dbraw/zinc/20/85/88/352208588.db2.gz	BVFYARMDKGHZFL-ZETCQYMHSA-N	0	0	150.181	0.883	10	30		ACEERN
C[C@@H](CF)NCC#N	575449567	352208600	/nfs/dbraw/zinc/20/86/00/352208600.db2.gz	CXFYSJCPHFWITB-YFKPBYRVSA-N	0	0	116.139	0.458	10	30		ACEERN
C[C@H](CF)NCC#N	575449565	352208616	/nfs/dbraw/zinc/20/86/16/352208616.db2.gz	CXFYSJCPHFWITB-RXMQYKEDSA-N	0	0	116.139	0.458	10	30		ACEERN
CC(C)(F)C(=O)NC1(C#N)CC1	575449787	352208804	/nfs/dbraw/zinc/20/88/04/352208804.db2.gz	RWYKMZQYNXQWEM-UHFFFAOYSA-N	0	0	170.187	0.907	10	30		ACEERN
N#C[C@@H]1CCCN(CC=O)C1	575449901	352208948	/nfs/dbraw/zinc/20/89/48/352208948.db2.gz	VKMWMEJTGRDQTI-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@H]1CCCN(CC=O)C1	575449895	352209123	/nfs/dbraw/zinc/20/91/23/352209123.db2.gz	VKMWMEJTGRDQTI-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
C=C[C@H]([NH3+])[C@@H]1CCCS1(=O)=O	575450479	352209533	/nfs/dbraw/zinc/20/95/33/352209533.db2.gz	HHJZYMZBSQJTMX-BQBZGAKWSA-N	0	0	175.253	0.077	10	30		ACEERN
C=C[C@H]([NH3+])[C@H]1CCCS1(=O)=O	575450480	352209776	/nfs/dbraw/zinc/20/97/76/352209776.db2.gz	HHJZYMZBSQJTMX-NKWVEPMBSA-N	0	0	175.253	0.077	10	30		ACEERN
C=C[C@@H]([NH3+])[C@@H]1CCCS1(=O)=O	575450482	352209785	/nfs/dbraw/zinc/20/97/85/352209785.db2.gz	HHJZYMZBSQJTMX-RQJHMYQMSA-N	0	0	175.253	0.077	10	30		ACEERN
C=C[C@@H]([NH3+])[C@H]1CCCS1(=O)=O	575450481	352209873	/nfs/dbraw/zinc/20/98/73/352209873.db2.gz	HHJZYMZBSQJTMX-RNFRBKRXSA-N	0	0	175.253	0.077	10	30		ACEERN
O=C(CS)N1CC2(CCCO2)C1	575450996	352211912	/nfs/dbraw/zinc/21/19/12/352211912.db2.gz	RVVKPYCNMZZGLJ-UHFFFAOYSA-N	0	0	187.264	0.308	10	30		ACEERN
N#C[C@H]1CCN(CCC=O)C1	575450892	352211957	/nfs/dbraw/zinc/21/19/57/352211957.db2.gz	FTSMTNWBSNMJCB-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@@H]1CCN(CCC=O)C1	575450893	352211975	/nfs/dbraw/zinc/21/19/75/352211975.db2.gz	FTSMTNWBSNMJCB-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@@H]1CCN([C@H]2CCC(=O)C2)C1	575451143	352212341	/nfs/dbraw/zinc/21/23/41/352212341.db2.gz	SGEABINGNQSQFH-IUCAKERBSA-N	0	0	178.235	0.953	10	30		ACEERN
CC(=O)[C@](C)(C#N)C[C@H]1CO1	575451080	352212376	/nfs/dbraw/zinc/21/23/76/352212376.db2.gz	SYGBTKRMWHZFPJ-YUMQZZPRSA-N	0	0	153.181	0.894	10	30		ACEERN
CC(=O)[C@@](C)(C#N)C[C@@H]1CO1	575451077	352212399	/nfs/dbraw/zinc/21/23/99/352212399.db2.gz	SYGBTKRMWHZFPJ-HTQZYQBOSA-N	0	0	153.181	0.894	10	30		ACEERN
CC(=O)[C@@](C)(C#N)C[C@H]1CO1	575451078	352212533	/nfs/dbraw/zinc/21/25/33/352212533.db2.gz	SYGBTKRMWHZFPJ-JGVFFNPUSA-N	0	0	153.181	0.894	10	30		ACEERN
N#C[C@H]1CCN([C@@H]2CCC(=O)C2)C1	575451144	352212567	/nfs/dbraw/zinc/21/25/67/352212567.db2.gz	SGEABINGNQSQFH-RKDXNWHRSA-N	0	0	178.235	0.953	10	30		ACEERN
CC(=O)[C@](C)(C#N)C[C@@H]1CO1	575451079	352212637	/nfs/dbraw/zinc/21/26/37/352212637.db2.gz	SYGBTKRMWHZFPJ-SFYZADRCSA-N	0	0	153.181	0.894	10	30		ACEERN
N#C[C@H]1CCN([C@H]2CCC(=O)C2)C1	575451141	352212687	/nfs/dbraw/zinc/21/26/87/352212687.db2.gz	SGEABINGNQSQFH-BDAKNGLRSA-N	0	0	178.235	0.953	10	30		ACEERN
N#C[C@@H]1CCN([C@@H]2CCC(=O)C2)C1	575451142	352212811	/nfs/dbraw/zinc/21/28/11/352212811.db2.gz	SGEABINGNQSQFH-DTWKUNHWSA-N	0	0	178.235	0.953	10	30		ACEERN
CC1(C)OCC[C@@]1(C=O)CO	575451201	352213397	/nfs/dbraw/zinc/21/33/97/352213397.db2.gz	OLHUBSYOGQXGRP-MRVPVSSYSA-N	0	0	158.197	0.363	10	30		ACEERN
C#C[C@@H](O)c1cnc(Cl)n1C	575451179	352213451	/nfs/dbraw/zinc/21/34/51/352213451.db2.gz	JCTSNNGZPOUBBG-ZCFIWIBFSA-N	0	0	170.599	0.740	10	30		ACEERN
C#C[C@H](O)c1cnc(Cl)n1C	575451178	352213464	/nfs/dbraw/zinc/21/34/64/352213464.db2.gz	JCTSNNGZPOUBBG-LURJTMIESA-N	0	0	170.599	0.740	10	30		ACEERN
CC1(C)OCC[C@]1(C=O)CO	575451202	352213505	/nfs/dbraw/zinc/21/35/05/352213505.db2.gz	OLHUBSYOGQXGRP-QMMMGPOBSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H]1CCN1CC=O	575451386	352214005	/nfs/dbraw/zinc/21/40/05/352214005.db2.gz	YCIDWOLRZNUTTQ-LURJTMIESA-N	0	0	113.160	0.280	10	30		ACEERN
C#CCOc1cc(C)nc(F)n1	575451375	352214027	/nfs/dbraw/zinc/21/40/27/352214027.db2.gz	WDXJUDQTDLUXIP-UHFFFAOYSA-N	0	0	166.155	0.936	10	30		ACEERN
C[C@@H]1CCN1CC=O	575451387	352214251	/nfs/dbraw/zinc/21/42/51/352214251.db2.gz	YCIDWOLRZNUTTQ-ZCFIWIBFSA-N	0	0	113.160	0.280	10	30		ACEERN
C=C(Cl)CCNN	575451487	352214578	/nfs/dbraw/zinc/21/45/78/352214578.db2.gz	IMOKBNWEPCIOQW-UHFFFAOYSA-N	0	0	120.583	0.592	10	30		ACEERN
C#CCNCc1ccsn1	575451547	352214951	/nfs/dbraw/zinc/21/49/51/352214951.db2.gz	MFTOOAKTTQLMII-UHFFFAOYSA-N	0	0	152.222	0.866	10	30		ACEERN
C[C@@](N)(C#N)C[C@@H]1CCOC1	575451703	352215432	/nfs/dbraw/zinc/21/54/32/352215432.db2.gz	AMXUNRPXJQGLBM-YUMQZZPRSA-N	0	0	154.213	0.654	10	30		ACEERN
C[C@@](N)(C#N)C[C@H]1CCOC1	575451702	352215488	/nfs/dbraw/zinc/21/54/88/352215488.db2.gz	AMXUNRPXJQGLBM-SFYZADRCSA-N	0	0	154.213	0.654	10	30		ACEERN
C[C@](N)(C#N)C[C@H]1CCOC1	575451698	352215530	/nfs/dbraw/zinc/21/55/30/352215530.db2.gz	AMXUNRPXJQGLBM-HTQZYQBOSA-N	0	0	154.213	0.654	10	30		ACEERN
C[C@](N)(C#N)C[C@@H]1CCOC1	575451701	352215539	/nfs/dbraw/zinc/21/55/39/352215539.db2.gz	AMXUNRPXJQGLBM-JGVFFNPUSA-N	0	0	154.213	0.654	10	30		ACEERN
N#CCNCC1CSC1	575451804	352215626	/nfs/dbraw/zinc/21/56/26/352215626.db2.gz	SNXUXNWHDPWJIR-UHFFFAOYSA-N	0	0	142.227	0.463	10	30		ACEERN
CC=CC(=O)[C@@H]1CNCC1(F)F	575452054	352216788	/nfs/dbraw/zinc/21/67/88/352216788.db2.gz	AURHTGDXKMNOCU-SZKDQXIBSA-N	0	0	175.178	0.986	10	30		ACEERN
C#CCC(=O)NC1CC=CC1	575452170	352216806	/nfs/dbraw/zinc/21/68/06/352216806.db2.gz	RLARUUINODFSLH-UHFFFAOYSA-N	0	0	149.193	0.845	10	30		ACEERN
O=C[C@@H](O)CC1CC=CC1	575452121	352216840	/nfs/dbraw/zinc/21/68/40/352216840.db2.gz	MSQXVAKOLDUXHJ-QMMMGPOBSA-N	0	0	140.182	0.903	10	30		ACEERN
CC=CC(=O)[C@H]1CNCC1(F)F	575452055	352217026	/nfs/dbraw/zinc/21/70/26/352217026.db2.gz	AURHTGDXKMNOCU-YRFDSLTASA-N	0	0	175.178	0.986	10	30		ACEERN
O=C[C@H](O)CC1CC=CC1	575452120	352217152	/nfs/dbraw/zinc/21/71/52/352217152.db2.gz	MSQXVAKOLDUXHJ-MRVPVSSYSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(=O)[C@@H](C)N1CC[C@H](C#N)C1	575452348	352217767	/nfs/dbraw/zinc/21/77/67/352217767.db2.gz	XMHPSVGJJYHRRV-VXNVDRBHSA-N	0	0	166.224	0.809	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@H]1CNOC1	575452255	352218050	/nfs/dbraw/zinc/21/80/50/352218050.db2.gz	OLNCLSUAPWFCKM-XHNCKOQMSA-N	0	0	181.239	0.172	10	30		ACEERN
CC(=O)[C@@H](C)N1CC[C@@H](C#N)C1	575452337	352218071	/nfs/dbraw/zinc/21/80/71/352218071.db2.gz	XMHPSVGJJYHRRV-APPZFPTMSA-N	0	0	166.224	0.809	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@@H]1CNOC1	575452256	352218101	/nfs/dbraw/zinc/21/81/01/352218101.db2.gz	OLNCLSUAPWFCKM-YIZRAAEISA-N	0	0	181.239	0.172	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@H]1CNOC1	575452253	352218106	/nfs/dbraw/zinc/21/81/06/352218106.db2.gz	OLNCLSUAPWFCKM-CIUDSAMLSA-N	0	0	181.239	0.172	10	30		ACEERN
CC(=O)[C@H](C)N1CC[C@H](C#N)C1	575452343	352218113	/nfs/dbraw/zinc/21/81/13/352218113.db2.gz	XMHPSVGJJYHRRV-IONNQARKSA-N	0	0	166.224	0.809	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@@H]1CNOC1	575452254	352218170	/nfs/dbraw/zinc/21/81/70/352218170.db2.gz	OLNCLSUAPWFCKM-DJLDLDEBSA-N	0	0	181.239	0.172	10	30		ACEERN
CC(=O)[C@H](C)N1CC[C@@H](C#N)C1	575452342	352218186	/nfs/dbraw/zinc/21/81/86/352218186.db2.gz	XMHPSVGJJYHRRV-CBAPKCEASA-N	0	0	166.224	0.809	10	30		ACEERN
N#CCNCC1SCCS1	575453238	352218688	/nfs/dbraw/zinc/21/86/88/352218688.db2.gz	IFPRYUZQDXCSHA-UHFFFAOYSA-N	0	0	174.294	0.906	10	30		ACEERN
C#CCC(=O)Nc1n[nH]cc1C#N	575453530	352220403	/nfs/dbraw/zinc/22/04/03/352220403.db2.gz	GBHZLTNPTDTTNO-UHFFFAOYSA-N	0	0	174.163	0.243	10	30		ACEERN
N=NC(NC1CC1)N1CC[C@@H](F)C1	575453682	352221072	/nfs/dbraw/zinc/22/10/72/352221072.db2.gz	JMJPVKRFQHQHHR-ZCFIWIBFSA-N	0	0	186.234	0.012	10	30		ACEERN
N=NC(NC1CC1)N1CC[C@H](F)C1	575453665	352221096	/nfs/dbraw/zinc/22/10/96/352221096.db2.gz	JMJPVKRFQHQHHR-LURJTMIESA-N	0	0	186.234	0.012	10	30		ACEERN
C#CC(=O)C[C@@H](N)C(F)(F)F	575453654	352221138	/nfs/dbraw/zinc/22/11/38/352221138.db2.gz	AHAXGSHUIVOMRO-RXMQYKEDSA-N	0	0	165.114	0.468	10	30		ACEERN
O=C(C1=COCC1)c1cccnn1	575453628	352221223	/nfs/dbraw/zinc/22/12/23/352221223.db2.gz	CMQMPAMNAJMFEF-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
CS(=O)(=O)N1CCC[C@@H](S)C1	575453681	352221357	/nfs/dbraw/zinc/22/13/57/352221357.db2.gz	QGFRCYOVDCXAIW-ZCFIWIBFSA-N	0	0	195.309	0.340	10	30		ACEERN
CS(=O)(=O)N1CCC[C@H](S)C1	575453673	352221372	/nfs/dbraw/zinc/22/13/72/352221372.db2.gz	QGFRCYOVDCXAIW-LURJTMIESA-N	0	0	195.309	0.340	10	30		ACEERN
C#CC(=O)C[C@H](N)C(F)(F)F	575453692	352221378	/nfs/dbraw/zinc/22/13/78/352221378.db2.gz	AHAXGSHUIVOMRO-YFKPBYRVSA-N	0	0	165.114	0.468	10	30		ACEERN
CCc1nnc(CC=O)n1C	575453787	352221825	/nfs/dbraw/zinc/22/18/25/352221825.db2.gz	RNPYTNJYGYLOLR-UHFFFAOYSA-N	0	0	153.185	0.119	10	30		ACEERN
C[C@@H]1COC[C@@H]1OCC=O	575453780	352221855	/nfs/dbraw/zinc/22/18/55/352221855.db2.gz	NMLURKPSQFIRCI-RQJHMYQMSA-N	0	0	144.170	0.237	10	30		ACEERN
C[C@H]1COC[C@H]1OCC=O	575453776	352221929	/nfs/dbraw/zinc/22/19/29/352221929.db2.gz	NMLURKPSQFIRCI-NKWVEPMBSA-N	0	0	144.170	0.237	10	30		ACEERN
C[C@@H]1COC[C@H]1OCC=O	575453777	352221946	/nfs/dbraw/zinc/22/19/46/352221946.db2.gz	NMLURKPSQFIRCI-RNFRBKRXSA-N	0	0	144.170	0.237	10	30		ACEERN
O=C(CS)NCC1CSC1	575453798	352221997	/nfs/dbraw/zinc/22/19/97/352221997.db2.gz	CEWOKMUTDFZIFQ-UHFFFAOYSA-N	0	0	177.294	0.395	10	30		ACEERN
C=C1CN(C(=O)CC(C)=O)C1	575453719	352222063	/nfs/dbraw/zinc/22/20/63/352222063.db2.gz	RDLKYNVHCPSHEP-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C[C@H]1COC[C@@H]1OCC=O	575453734	352222087	/nfs/dbraw/zinc/22/20/87/352222087.db2.gz	NMLURKPSQFIRCI-BQBZGAKWSA-N	0	0	144.170	0.237	10	30		ACEERN
CC#CCn1cc(C)[nH]c1=O	575454051	352222703	/nfs/dbraw/zinc/22/27/03/352222703.db2.gz	UEBQXUHRUVZRRB-UHFFFAOYSA-N	0	0	150.181	0.920	10	30		ACEERN
N#Cc1ccc(NC2COC2)cn1	575453999	352222809	/nfs/dbraw/zinc/22/28/09/352222809.db2.gz	ILRNLHPCPSTENG-UHFFFAOYSA-N	0	0	175.191	0.764	10	30		ACEERN
C#CCC(=O)N[C@H]1CCOC[C@@H]1C	575454190	352223310	/nfs/dbraw/zinc/22/33/10/352223310.db2.gz	OUADCPGLQFXPBU-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCOC[C@@H]1C	575454167	352223516	/nfs/dbraw/zinc/22/35/16/352223516.db2.gz	OUADCPGLQFXPBU-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCC(=O)N[C@H]1CCOC[C@H]1C	575454165	352223581	/nfs/dbraw/zinc/22/35/81/352223581.db2.gz	OUADCPGLQFXPBU-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)c1ccns1	575454318	352224020	/nfs/dbraw/zinc/22/40/20/352224020.db2.gz	PYMXVRQXQFZFCP-UHFFFAOYSA-N	0	0	137.163	0.959	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCOC[C@H]1C	575454212	352224098	/nfs/dbraw/zinc/22/40/98/352224098.db2.gz	OUADCPGLQFXPBU-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@H](O)Cc1cccc(N)c1	575454327	352224167	/nfs/dbraw/zinc/22/41/67/352224167.db2.gz	UPFRILQJOXMUAC-JTQLQIEISA-N	0	0	161.204	0.805	10	30		ACEERN
C#C[C@@H](O)Cc1cccc(N)c1	575454336	352224221	/nfs/dbraw/zinc/22/42/21/352224221.db2.gz	UPFRILQJOXMUAC-SNVBAGLBSA-N	0	0	161.204	0.805	10	30		ACEERN
O=CC=C(O)C1(Cl)CC1	575454490	352224840	/nfs/dbraw/zinc/22/48/40/352224840.db2.gz	ZFCPDULHMXWJLI-UHFFFAOYSA-N	0	0	146.573	0.916	10	30		ACEERN
O=CCN1CCC(CF)CC1	575454671	352225335	/nfs/dbraw/zinc/22/53/35/352225335.db2.gz	YBYUGHNDXSQUBS-UHFFFAOYSA-N	0	0	159.204	0.867	10	30		ACEERN
C=C1CN(C(=O)c2n[nH]cc2N)C1	575454673	352225409	/nfs/dbraw/zinc/22/54/09/352225409.db2.gz	YIRDHZVJHMXBDE-UHFFFAOYSA-N	0	0	178.195	0.004	10	30		ACEERN
CCc1nnc(CS)n1C	575454591	352225434	/nfs/dbraw/zinc/22/54/34/352225434.db2.gz	MOEYOXJMAWWLKW-UHFFFAOYSA-N	0	0	157.242	0.807	10	30		ACEERN
CC[C@H]1C[C@@H](NCC#N)CO1	575455664	352226727	/nfs/dbraw/zinc/22/67/27/352226727.db2.gz	WZLBZOCMOXZWRB-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCC(=O)N[C@H]1CO[C@@H](C)C1	575455701	352226764	/nfs/dbraw/zinc/22/67/64/352226764.db2.gz	RYZXOSGWMYUCCX-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@H](C)C1	575455702	352226768	/nfs/dbraw/zinc/22/67/68/352226768.db2.gz	RYZXOSGWMYUCCX-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@H]1CO[C@H](C)C1	575455698	352226898	/nfs/dbraw/zinc/22/68/98/352226898.db2.gz	RYZXOSGWMYUCCX-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CC[C@@H]1C[C@@H](NCC#N)CO1	575455661	352226929	/nfs/dbraw/zinc/22/69/29/352226929.db2.gz	WZLBZOCMOXZWRB-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CCC1CN(CC=O)C1	575455537	352226933	/nfs/dbraw/zinc/22/69/33/352226933.db2.gz	NAXAGGMMTOTPKP-UHFFFAOYSA-N	0	0	127.187	0.527	10	30		ACEERN
CC(C)/C=N/N=c1cc[nH]n1C	575455712	352226986	/nfs/dbraw/zinc/22/69/86/352226986.db2.gz	YRHBHSVVTAQCPM-FTSZSPGESA-N	0	0	166.228	0.896	10	30		ACEERN
CC[C@@H]1C[C@H](NCC#N)CO1	575455663	352227048	/nfs/dbraw/zinc/22/70/48/352227048.db2.gz	WZLBZOCMOXZWRB-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CC[C@H]1C[C@H](NCC#N)CO1	575455665	352227208	/nfs/dbraw/zinc/22/72/08/352227208.db2.gz	WZLBZOCMOXZWRB-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@@H](C)C1	575455703	352227227	/nfs/dbraw/zinc/22/72/27/352227227.db2.gz	RYZXOSGWMYUCCX-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
Cn1c([C@H](O)C=O)cnc1Cl	575456042	352228172	/nfs/dbraw/zinc/22/81/72/352228172.db2.gz	WPONZOMEZMKCPW-RXMQYKEDSA-N	0	0	174.587	0.306	10	30		ACEERN
Cn1c([C@@H](O)C=O)cnc1Cl	575456043	352228188	/nfs/dbraw/zinc/22/81/88/352228188.db2.gz	WPONZOMEZMKCPW-YFKPBYRVSA-N	0	0	174.587	0.306	10	30		ACEERN
C[C@H]1CC[NH2+]C[C@]1(CC#N)C(=O)[O-]	575456067	352228293	/nfs/dbraw/zinc/22/82/93/352228293.db2.gz	ZWYAXWISKJKXRU-CBAPKCEASA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@@H]1CC[NH2+]C[C@@]1(CC#N)C(=O)[O-]	575456069	352228361	/nfs/dbraw/zinc/22/83/61/352228361.db2.gz	ZWYAXWISKJKXRU-VXNVDRBHSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@H]1CC[NH2+]C[C@@]1(CC#N)C(=O)[O-]	575456068	352228395	/nfs/dbraw/zinc/22/83/95/352228395.db2.gz	ZWYAXWISKJKXRU-IONNQARKSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@@H]1CC[NH2+]C[C@]1(CC#N)C(=O)[O-]	575456066	352228501	/nfs/dbraw/zinc/22/85/01/352228501.db2.gz	ZWYAXWISKJKXRU-APPZFPTMSA-N	0	0	182.223	0.600	10	30		ACEERN
C#CCC(=O)[C@@H](N)C(F)(F)F	575456186	352228817	/nfs/dbraw/zinc/22/88/17/352228817.db2.gz	HZHUZIQLLRXXDX-RXMQYKEDSA-N	0	0	165.114	0.468	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(=O)CC	575456191	352229039	/nfs/dbraw/zinc/22/90/39/352229039.db2.gz	LRVGKLHQVRWJRP-LURJTMIESA-N	0	0	153.181	0.103	10	30		ACEERN
C#CC(=O)N[C@H](C)C(=O)CC	575456193	352229070	/nfs/dbraw/zinc/22/90/70/352229070.db2.gz	LRVGKLHQVRWJRP-ZCFIWIBFSA-N	0	0	153.181	0.103	10	30		ACEERN
C#CCC(=O)[C@H](N)C(F)(F)F	575456187	352229147	/nfs/dbraw/zinc/22/91/47/352229147.db2.gz	HZHUZIQLLRXXDX-YFKPBYRVSA-N	0	0	165.114	0.468	10	30		ACEERN
C=C1CC[N@@H+](CCC(=O)[O-])C1	575456503	352230181	/nfs/dbraw/zinc/23/01/81/352230181.db2.gz	SFEIKPWLBNNMKZ-UHFFFAOYSA-N	0	0	155.197	0.723	10	30		ACEERN
COCC#CCC(C)=O	575456515	352230230	/nfs/dbraw/zinc/23/02/30/352230230.db2.gz	BHEBIDDEHSLKAR-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
C#CCNCC(C)(F)F	575456514	352230351	/nfs/dbraw/zinc/23/03/51/352230351.db2.gz	ARSOIOQZKXAHSK-UHFFFAOYSA-N	0	0	133.141	0.864	10	30		ACEERN
C=CCN1C(=O)CCCNC1=O	575456554	352230373	/nfs/dbraw/zinc/23/03/73/352230373.db2.gz	VJVXOEUMSIODQF-UHFFFAOYSA-N	0	0	168.196	0.504	10	30		ACEERN
N#C[C@H]1CCCN(C[C@@H]2CO2)C1	575456561	352230390	/nfs/dbraw/zinc/23/03/90/352230390.db2.gz	WDMHNYYKYVGONY-RKDXNWHRSA-N	0	0	166.224	0.621	10	30		ACEERN
N#C[C@@H]1CCCN(C[C@@H]2CO2)C1	575456560	352230606	/nfs/dbraw/zinc/23/06/06/352230606.db2.gz	WDMHNYYKYVGONY-DTWKUNHWSA-N	0	0	166.224	0.621	10	30		ACEERN
Cc1ncc(C#N)c(F)n1	575456631	352231385	/nfs/dbraw/zinc/23/13/85/352231385.db2.gz	PCMHQYDSCQQFQZ-UHFFFAOYSA-N	0	0	137.117	0.796	10	30		ACEERN
N#C[C@@H](N)CN1CCC[C@@H](F)C1	575456815	352231872	/nfs/dbraw/zinc/23/18/72/352231872.db2.gz	QCGJOIIGHDBZHY-HTQZYQBOSA-N	0	0	171.219	0.271	10	30		ACEERN
N#C[C@@H](N)CN1CCC[C@H](F)C1	575456819	352231828	/nfs/dbraw/zinc/23/18/28/352231828.db2.gz	QCGJOIIGHDBZHY-JGVFFNPUSA-N	0	0	171.219	0.271	10	30		ACEERN
N#C[C@H](N)CN1CCC[C@H](F)C1	575456821	352231857	/nfs/dbraw/zinc/23/18/57/352231857.db2.gz	QCGJOIIGHDBZHY-YUMQZZPRSA-N	0	0	171.219	0.271	10	30		ACEERN
N#C[C@H](N)CN1CCC[C@@H](F)C1	575456820	352231863	/nfs/dbraw/zinc/23/18/63/352231863.db2.gz	QCGJOIIGHDBZHY-SFYZADRCSA-N	0	0	171.219	0.271	10	30		ACEERN
C=C1CC[N@@H+](CC(=O)[O-])C1	575456783	352231976	/nfs/dbraw/zinc/23/19/76/352231976.db2.gz	LRIIJGZZEVWMRC-UHFFFAOYSA-N	0	0	141.170	0.333	10	30		ACEERN
N#Cc1ccnnc1NC1CSC1	575456754	352232045	/nfs/dbraw/zinc/23/20/45/352232045.db2.gz	JBZWMDWXDZIVSE-UHFFFAOYSA-N	0	0	192.247	0.876	10	30		ACEERN
C#C[C@@H](O)[C@](C)(N)C(F)(F)F	575457550	352232389	/nfs/dbraw/zinc/23/23/89/352232389.db2.gz	GATCKHMHVYRVSL-UHNVWZDZSA-N	0	0	167.130	0.260	10	30		ACEERN
O=S1(=O)CCCC[C@H]1CS	575457577	352232454	/nfs/dbraw/zinc/23/24/54/352232454.db2.gz	OTWCHBRTEZRQNS-LURJTMIESA-N	0	0	180.294	0.884	10	30		ACEERN
C#CC/C=C(\C)[C@@H]1C[NH2+]CCO1	575457584	352232524	/nfs/dbraw/zinc/23/25/24/352232524.db2.gz	PTOMKBJJISEGKG-CYNRKNSPSA-N	0	0	165.236	0.944	10	30		ACEERN
C#C[C@H](O)[C@@](C)(N)C(F)(F)F	575457548	352232562	/nfs/dbraw/zinc/23/25/62/352232562.db2.gz	GATCKHMHVYRVSL-CRCLSJGQSA-N	0	0	167.130	0.260	10	30		ACEERN
C#C[C@H](O)[C@](C)(N)C(F)(F)F	575457551	352232596	/nfs/dbraw/zinc/23/25/96/352232596.db2.gz	GATCKHMHVYRVSL-WHFBIAKZSA-N	0	0	167.130	0.260	10	30		ACEERN
C#C[C@@H](O)[C@@](C)(N)C(F)(F)F	575457549	352232760	/nfs/dbraw/zinc/23/27/60/352232760.db2.gz	GATCKHMHVYRVSL-RFZPGFLSSA-N	0	0	167.130	0.260	10	30		ACEERN
O=S1(=O)CCCC[C@@H]1CS	575457578	352232790	/nfs/dbraw/zinc/23/27/90/352232790.db2.gz	OTWCHBRTEZRQNS-ZCFIWIBFSA-N	0	0	180.294	0.884	10	30		ACEERN
C#CC/C=C(\C)[C@H]1C[NH2+]CCO1	575457586	352232817	/nfs/dbraw/zinc/23/28/17/352232817.db2.gz	PTOMKBJJISEGKG-NAZIUFLLSA-N	0	0	165.236	0.944	10	30		ACEERN
C#CCCC1(S(N)(=O)=O)CC1	575457541	352232830	/nfs/dbraw/zinc/23/28/30/352232830.db2.gz	DIZSLBQPNXQMFJ-UHFFFAOYSA-N	0	0	173.237	0.221	10	30		ACEERN
C#CC/C=C(/C)[C@H]1C[NH2+]CCO1	575457585	352232912	/nfs/dbraw/zinc/23/29/12/352232912.db2.gz	PTOMKBJJISEGKG-HYHWUIIZSA-N	0	0	165.236	0.944	10	30		ACEERN
CC#CC[C@]1(C(=O)[O-])C[C@H](F)C[NH2+]1	575457686	352233066	/nfs/dbraw/zinc/23/30/66/352233066.db2.gz	LCXMULLKYKYZHA-IONNQARKSA-N	0	0	185.198	0.555	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)CS)C1	575457746	352233205	/nfs/dbraw/zinc/23/32/05/352233205.db2.gz	WZHWDCRJERXWRT-MRVPVSSYSA-N	0	0	183.276	0.788	10	30		ACEERN
CCN[C@]1(C#N)COC[C@@H]1C	575457643	352233256	/nfs/dbraw/zinc/23/32/56/352233256.db2.gz	ZIQGBOZEILEAEO-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@]1(C#N)COC[C@H]1C	575457642	352233315	/nfs/dbraw/zinc/23/33/15/352233315.db2.gz	ZIQGBOZEILEAEO-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
CC#CC[C@@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1	575457684	352233371	/nfs/dbraw/zinc/23/33/71/352233371.db2.gz	LCXMULLKYKYZHA-APPZFPTMSA-N	0	0	185.198	0.555	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)CS)C1	575457747	352233407	/nfs/dbraw/zinc/23/34/07/352233407.db2.gz	WZHWDCRJERXWRT-QMMMGPOBSA-N	0	0	183.276	0.788	10	30		ACEERN
CCN[C@@]1(C#N)COC[C@@H]1C	575457645	352233449	/nfs/dbraw/zinc/23/34/49/352233449.db2.gz	ZIQGBOZEILEAEO-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
CCN[C@@]1(C#N)COC[C@H]1C	575457644	352233560	/nfs/dbraw/zinc/23/35/60/352233560.db2.gz	ZIQGBOZEILEAEO-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CC#CC[C@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1	575457687	352233570	/nfs/dbraw/zinc/23/35/70/352233570.db2.gz	LCXMULLKYKYZHA-VXNVDRBHSA-N	0	0	185.198	0.555	10	30		ACEERN
CC#CC[C@@]1(C(=O)[O-])C[C@H](F)C[NH2+]1	575457685	352233582	/nfs/dbraw/zinc/23/35/82/352233582.db2.gz	LCXMULLKYKYZHA-CBAPKCEASA-N	0	0	185.198	0.555	10	30		ACEERN
C=C(Cl)C[C@H](O)c1cn[nH]n1	575457813	352233832	/nfs/dbraw/zinc/23/38/32/352233832.db2.gz	AJVKDOKZVKKLCA-LURJTMIESA-N	0	0	173.603	0.981	10	30		ACEERN
NC(=S)NNC=CC(F)(F)F	575457817	352233985	/nfs/dbraw/zinc/23/39/85/352233985.db2.gz	BCJJCZAXKWYVHN-UHFFFAOYSA-N	0	0	185.174	0.758	10	30		ACEERN
C=C(Cl)C[C@@H](O)c1cn[nH]n1	575457814	352234269	/nfs/dbraw/zinc/23/42/69/352234269.db2.gz	AJVKDOKZVKKLCA-ZCFIWIBFSA-N	0	0	173.603	0.981	10	30		ACEERN
O=C[C@H](O)CC1CCC1	575458072	352234632	/nfs/dbraw/zinc/23/46/32/352234632.db2.gz	AMUGMNBNGDZXJD-SSDOTTSWSA-N	0	0	128.171	0.736	10	30		ACEERN
Cc1c[nH]nc1C#CCCCO	575458002	352234684	/nfs/dbraw/zinc/23/46/84/352234684.db2.gz	SJWWXZUPEUOABA-UHFFFAOYSA-N	0	0	164.208	0.842	10	30		ACEERN
O=C[C@H](O)c1c(F)cncc1F	575457916	352234776	/nfs/dbraw/zinc/23/47/76/352234776.db2.gz	MXEZDAMQYRQUMU-LURJTMIESA-N	0	0	173.118	0.592	10	30		ACEERN
NC=CC(=O)C1(Cl)CC1	575458047	352234812	/nfs/dbraw/zinc/23/48/12/352234812.db2.gz	VNJWTCGCKIPGGG-DAFODLJHSA-N	0	0	145.589	0.799	10	30		ACEERN
O=C[C@@H](O)CC1CCC1	575458073	352234946	/nfs/dbraw/zinc/23/49/46/352234946.db2.gz	AMUGMNBNGDZXJD-ZETCQYMHSA-N	0	0	128.171	0.736	10	30		ACEERN
C#CC[C@@H](NN)c1ccns1	575457953	352235051	/nfs/dbraw/zinc/23/50/51/352235051.db2.gz	PKQRYGFLKBLTAW-ZCFIWIBFSA-N	0	0	167.237	0.671	10	30		ACEERN
C#CC[C@H](NN)c1ccns1	575457949	352235055	/nfs/dbraw/zinc/23/50/55/352235055.db2.gz	PKQRYGFLKBLTAW-LURJTMIESA-N	0	0	167.237	0.671	10	30		ACEERN
O=C[C@@H](O)c1c(F)cncc1F	575457917	352235066	/nfs/dbraw/zinc/23/50/66/352235066.db2.gz	MXEZDAMQYRQUMU-ZCFIWIBFSA-N	0	0	173.118	0.592	10	30		ACEERN
SCCCn1ccnn1	575458159	352235446	/nfs/dbraw/zinc/23/54/46/352235446.db2.gz	VFYHASODVJQHFT-UHFFFAOYSA-N	0	0	143.215	0.598	10	30		ACEERN
C=C(Cl)Cn1cnc(CN)n1	575458126	352235480	/nfs/dbraw/zinc/23/54/80/352235480.db2.gz	LSKLRZZXPKVJKI-UHFFFAOYSA-N	0	0	172.619	0.489	10	30		ACEERN
CO[C@@]1(C)C[C@H]1NC(=O)CS	575458332	352236312	/nfs/dbraw/zinc/23/63/12/352236312.db2.gz	IREIWPOQXSDDQP-VDTYLAMSSA-N	0	0	175.253	0.210	10	30		ACEERN
C=C(CS)CN1CCNC1=O	575458287	352236477	/nfs/dbraw/zinc/23/64/77/352236477.db2.gz	OMRAQGNUEVSNKM-UHFFFAOYSA-N	0	0	172.253	0.498	10	30		ACEERN
N#Cc1cccn1[C@H]1CCNC1=O	575458487	352236963	/nfs/dbraw/zinc/23/69/63/352236963.db2.gz	ZBOFWTIDUOYEBE-QMMMGPOBSA-N	0	0	175.191	0.421	10	30		ACEERN
CC#CCC(=O)[C@H]1CNCC1(F)F	575458535	352237036	/nfs/dbraw/zinc/23/70/36/352237036.db2.gz	AJPPBWFHPLHFAB-SSDOTTSWSA-N	0	0	187.189	0.824	10	30		ACEERN
N#Cc1cccn1[C@@H]1CCNC1=O	575458486	352237128	/nfs/dbraw/zinc/23/71/28/352237128.db2.gz	ZBOFWTIDUOYEBE-MRVPVSSYSA-N	0	0	175.191	0.421	10	30		ACEERN
CC#CCC(=O)[C@@H]1CNCC1(F)F	575458537	352237148	/nfs/dbraw/zinc/23/71/48/352237148.db2.gz	AJPPBWFHPLHFAB-ZETCQYMHSA-N	0	0	187.189	0.824	10	30		ACEERN
O=CCc1cn2c(n1)COCC2	575458572	352237221	/nfs/dbraw/zinc/23/72/21/352237221.db2.gz	CTWBLCBZYOYGQD-UHFFFAOYSA-N	0	0	166.180	0.155	10	30		ACEERN
C[C@@H](SC1COC1)[C@@H](N)C#N	575458675	352237519	/nfs/dbraw/zinc/23/75/19/352237519.db2.gz	HBXRIZYZSVNBEE-VDTYLAMSSA-N	0	0	172.253	0.358	10	30		ACEERN
C[C@@H](SC1COC1)[C@H](N)C#N	575458674	352237539	/nfs/dbraw/zinc/23/75/39/352237539.db2.gz	HBXRIZYZSVNBEE-IYSWYEEDSA-N	0	0	172.253	0.358	10	30		ACEERN
O=C(CS)N[C@@H]1C=CCC1	575458775	352237622	/nfs/dbraw/zinc/23/76/22/352237622.db2.gz	SGNZXFKAQKRXEB-ZCFIWIBFSA-N	0	0	157.238	0.751	10	30		ACEERN
O=C(CS)N[C@H]1C=CCC1	575458772	352237637	/nfs/dbraw/zinc/23/76/37/352237637.db2.gz	SGNZXFKAQKRXEB-LURJTMIESA-N	0	0	157.238	0.751	10	30		ACEERN
C[C@H](SC1COC1)[C@@H](N)C#N	575458672	352237649	/nfs/dbraw/zinc/23/76/49/352237649.db2.gz	HBXRIZYZSVNBEE-FSPLSTOPSA-N	0	0	172.253	0.358	10	30		ACEERN
C[C@H](SC1COC1)[C@H](N)C#N	575458669	352237893	/nfs/dbraw/zinc/23/78/93/352237893.db2.gz	HBXRIZYZSVNBEE-CAHLUQPWSA-N	0	0	172.253	0.358	10	30		ACEERN
C#CC[C@@H](O)[C@@H](N)C(F)(F)F	575458831	352238341	/nfs/dbraw/zinc/23/83/41/352238341.db2.gz	NQDVGYDQPHNKOD-RFZPGFLSSA-N	0	0	167.130	0.260	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@H]1C	575458947	352238440	/nfs/dbraw/zinc/23/84/40/352238440.db2.gz	KAXCYCULPQMGPY-RQJHMYQMSA-N	0	0	155.197	0.720	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]1C	575458943	352238452	/nfs/dbraw/zinc/23/84/52/352238452.db2.gz	KAXCYCULPQMGPY-NKWVEPMBSA-N	0	0	155.197	0.720	10	30		ACEERN
C#CC[C@H](O)[C@H](N)C(F)(F)F	575458835	352238568	/nfs/dbraw/zinc/23/85/68/352238568.db2.gz	NQDVGYDQPHNKOD-WHFBIAKZSA-N	0	0	167.130	0.260	10	30		ACEERN
C#CC[C@H](O)[C@@H](N)C(F)(F)F	575458830	352238656	/nfs/dbraw/zinc/23/86/56/352238656.db2.gz	NQDVGYDQPHNKOD-CRCLSJGQSA-N	0	0	167.130	0.260	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H]1C	575458946	352238715	/nfs/dbraw/zinc/23/87/15/352238715.db2.gz	KAXCYCULPQMGPY-RNFRBKRXSA-N	0	0	155.197	0.720	10	30		ACEERN
C[C@@H](S)C(=O)NC1CSC1	575458912	352238727	/nfs/dbraw/zinc/23/87/27/352238727.db2.gz	WMQVGOXLGZIFFN-SCSAIBSYSA-N	0	0	177.294	0.536	10	30		ACEERN
C#CC[C@@H](O)[C@H](N)C(F)(F)F	575458833	352238768	/nfs/dbraw/zinc/23/87/68/352238768.db2.gz	NQDVGYDQPHNKOD-UHNVWZDZSA-N	0	0	167.130	0.260	10	30		ACEERN
C[C@H](S)C(=O)NC1CSC1	575458909	352238771	/nfs/dbraw/zinc/23/87/71/352238771.db2.gz	WMQVGOXLGZIFFN-BYPYZUCNSA-N	0	0	177.294	0.536	10	30		ACEERN
O=[N+]([O-])c1nccn1CCS	575458897	352238806	/nfs/dbraw/zinc/23/88/06/352238806.db2.gz	DQOWJCKGOZHASC-UHFFFAOYSA-N	0	0	173.197	0.721	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]1C	575458942	352238816	/nfs/dbraw/zinc/23/88/16/352238816.db2.gz	KAXCYCULPQMGPY-BQBZGAKWSA-N	0	0	155.197	0.720	10	30		ACEERN
C#C[C@H](C)OC(=O)C1(N)CC1	575459079	352239036	/nfs/dbraw/zinc/23/90/36/352239036.db2.gz	BIMOLDAKLIIGOU-LURJTMIESA-N	0	0	153.181	0.043	10	30		ACEERN
N#Cc1cnn(Cc2cc[nH]n2)c1	575458970	352239043	/nfs/dbraw/zinc/23/90/43/352239043.db2.gz	KSQRDUGWSUNCFS-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
O=C(NO)c1ccnc(F)c1F	575459127	352239099	/nfs/dbraw/zinc/23/90/99/352239099.db2.gz	PAYUYRPSHSSWND-UHFFFAOYSA-N	0	0	174.106	0.479	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(N)CC1	575459080	352239318	/nfs/dbraw/zinc/23/93/18/352239318.db2.gz	BIMOLDAKLIIGOU-ZCFIWIBFSA-N	0	0	153.181	0.043	10	30		ACEERN
COC1(OC)CCCC[C@]1(N)C#N	575459028	352239399	/nfs/dbraw/zinc/23/93/99/352239399.db2.gz	TZMMNABUXDBDFP-QMMMGPOBSA-N	0	0	184.239	0.771	10	30		ACEERN
COC1(OC)CCCC[C@@]1(N)C#N	575459027	352239471	/nfs/dbraw/zinc/23/94/71/352239471.db2.gz	TZMMNABUXDBDFP-MRVPVSSYSA-N	0	0	184.239	0.771	10	30		ACEERN
O=C(C1=CCCO1)c1cccnn1	575459175	352239868	/nfs/dbraw/zinc/23/98/68/352239868.db2.gz	XVGSWBDZFBWEIG-UHFFFAOYSA-N	0	0	176.175	0.964	10	30		ACEERN
CS(=O)(=O)CC1(CS)CC1	575459388	352240734	/nfs/dbraw/zinc/24/07/34/352240734.db2.gz	HCJWBLZQFBUFHW-UHFFFAOYSA-N	0	0	180.294	0.741	10	30		ACEERN
C#CC[C@@H](NN)c1ccsn1	575459770	352242069	/nfs/dbraw/zinc/24/20/69/352242069.db2.gz	UTJBPTFUBSDJJB-ZCFIWIBFSA-N	0	0	167.237	0.671	10	30		ACEERN
C#CC[C@H](NN)c1ccsn1	575459769	352242259	/nfs/dbraw/zinc/24/22/59/352242259.db2.gz	UTJBPTFUBSDJJB-LURJTMIESA-N	0	0	167.237	0.671	10	30		ACEERN
C#C[C@@H](O)c1ncc[nH]1	575460483	352242867	/nfs/dbraw/zinc/24/28/67/352242867.db2.gz	AKYVQMKALKKVMF-RXMQYKEDSA-N	0	0	122.127	0.076	10	30		ACEERN
C#C[C@H](O)c1ncc[nH]1	575460485	352243156	/nfs/dbraw/zinc/24/31/56/352243156.db2.gz	AKYVQMKALKKVMF-YFKPBYRVSA-N	0	0	122.127	0.076	10	30		ACEERN
CC#CCNc1nnn(C)c1C	575460355	352243227	/nfs/dbraw/zinc/24/32/27/352243227.db2.gz	FUTYMTKZYVYATO-UHFFFAOYSA-N	0	0	164.212	0.559	10	30		ACEERN
COCC#CCN1CCCC(=O)C1	575460480	352243235	/nfs/dbraw/zinc/24/32/35/352243235.db2.gz	AVLCGBOCGIKDRZ-UHFFFAOYSA-N	0	0	181.235	0.301	10	30		ACEERN
C=C1CN(C(=O)CS)C1	575460653	352243733	/nfs/dbraw/zinc/24/37/33/352243733.db2.gz	RWXLDFXCTZMQKW-UHFFFAOYSA-N	0	0	143.211	0.315	10	30		ACEERN
O=C[C@@H](O)c1cn2c(n1)CCCC2	575460594	352243793	/nfs/dbraw/zinc/24/37/93/352243793.db2.gz	HXBVCXSXJZACPK-MRVPVSSYSA-N	0	0	180.207	0.452	10	30		ACEERN
C#Cc1nc(C)nc(=S)[n-]1	575460590	352243949	/nfs/dbraw/zinc/24/39/49/352243949.db2.gz	HSECOYBLWLWYJH-UHFFFAOYSA-N	0	0	151.194	0.450	10	30		ACEERN
O=C[C@H](O)c1cn2c(n1)CCCC2	575460595	352244034	/nfs/dbraw/zinc/24/40/34/352244034.db2.gz	HXBVCXSXJZACPK-QMMMGPOBSA-N	0	0	180.207	0.452	10	30		ACEERN
COCC#CC[C@@H]1CCCNC1=O	575460704	352244742	/nfs/dbraw/zinc/24/47/42/352244742.db2.gz	PUTFGNKUVTUYIH-SECBINFHSA-N	0	0	181.235	0.553	10	30		ACEERN
COCC#CC[C@H]1CCCNC1=O	575460711	352244775	/nfs/dbraw/zinc/24/47/75/352244775.db2.gz	PUTFGNKUVTUYIH-VIFPVBQESA-N	0	0	181.235	0.553	10	30		ACEERN
COCC#CC[C@H]1COCC1=O	575460992	352244959	/nfs/dbraw/zinc/24/49/59/352244959.db2.gz	LQBSBEJKRUVSFU-QMMMGPOBSA-N	0	0	168.192	0.242	10	30		ACEERN
C=C(Cl)CC1(S(N)(=O)=O)CC1	575460942	352245398	/nfs/dbraw/zinc/24/53/98/352245398.db2.gz	IKTDJXRFLWNBHS-UHFFFAOYSA-N	0	0	195.671	0.950	10	30		ACEERN
COCC#CC[C@@H]1COCC1=O	575460989	352245456	/nfs/dbraw/zinc/24/54/56/352245456.db2.gz	LQBSBEJKRUVSFU-MRVPVSSYSA-N	0	0	168.192	0.242	10	30		ACEERN
C=C1CCN(c2ncncc2N)C1	575461170	352245855	/nfs/dbraw/zinc/24/58/55/352245855.db2.gz	JYDRSTQMADZGPY-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
N#CCNCc1ncccn1	575461048	352246011	/nfs/dbraw/zinc/24/60/11/352246011.db2.gz	YTEHVIBBGWNVAB-UHFFFAOYSA-N	0	0	148.169	0.090	10	30		ACEERN
CC(C)(C)n1nnc(CS)n1	575461188	352246426	/nfs/dbraw/zinc/24/64/26/352246426.db2.gz	LIYCROJHFPNHIR-UHFFFAOYSA-N	0	0	172.257	0.858	10	30		ACEERN
CN1CC[C@@H](CS)C1=O	575461179	352246673	/nfs/dbraw/zinc/24/66/73/352246673.db2.gz	LFERWCMIWZAFKA-YFKPBYRVSA-N	0	0	145.227	0.395	10	30		ACEERN
CC(=NNC(N)=S)C1(Cl)CC1	575461327	352246795	/nfs/dbraw/zinc/24/67/95/352246795.db2.gz	VYYQYPWPUYIFIA-UHFFFAOYSA-N	0	0	191.687	0.967	10	30		ACEERN
CN1CC[C@H](CS)C1=O	575461176	352246805	/nfs/dbraw/zinc/24/68/05/352246805.db2.gz	LFERWCMIWZAFKA-RXMQYKEDSA-N	0	0	145.227	0.395	10	30		ACEERN
C#CCC(=O)N[C@@H]1C=CCC1	575461237	352246875	/nfs/dbraw/zinc/24/68/75/352246875.db2.gz	OXKPIWKPPKNBJI-MRVPVSSYSA-N	0	0	149.193	0.845	10	30		ACEERN
Cc1nn(CCS)c(=O)o1	575461208	352246924	/nfs/dbraw/zinc/24/69/24/352246924.db2.gz	MKIATADQDRDCNI-UHFFFAOYSA-N	0	0	160.198	0.075	10	30		ACEERN
C#CCC(=O)N[C@H]1C=CCC1	575461239	352246937	/nfs/dbraw/zinc/24/69/37/352246937.db2.gz	OXKPIWKPPKNBJI-QMMMGPOBSA-N	0	0	149.193	0.845	10	30		ACEERN
C#CC(=O)NCc1cc(C)ccn1	575461424	352247142	/nfs/dbraw/zinc/24/71/42/352247142.db2.gz	GUZJEIUTPMSDCP-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
O=C(NO)c1ccc(Cl)nn1	575461372	352247384	/nfs/dbraw/zinc/24/73/84/352247384.db2.gz	AVXLNEAFACLEME-UHFFFAOYSA-N	0	0	173.559	0.249	10	30		ACEERN
O=CCCN1CCSCC1=O	575461526	352248118	/nfs/dbraw/zinc/24/81/18/352248118.db2.gz	QCJYKVXEBMIEAR-UHFFFAOYSA-N	0	0	173.237	0.151	10	30		ACEERN
C=C1CCN(C(=O)CS)C1	575461947	352249379	/nfs/dbraw/zinc/24/93/79/352249379.db2.gz	JKEMAVBIMUXHTD-UHFFFAOYSA-N	0	0	157.238	0.705	10	30		ACEERN
O=CCO[C@@H]1CC1(F)F	575462101	352250029	/nfs/dbraw/zinc/25/00/29/352250029.db2.gz	JULVMGMCKDOBKT-SCSAIBSYSA-N	0	0	136.097	0.610	10	30		ACEERN
O=CCO[C@H]1CC1(F)F	575462080	352250044	/nfs/dbraw/zinc/25/00/44/352250044.db2.gz	JULVMGMCKDOBKT-BYPYZUCNSA-N	0	0	136.097	0.610	10	30		ACEERN
CC(C)(C)OC(=O)NC1(C#N)CNC1	575462107	352250147	/nfs/dbraw/zinc/25/01/47/352250147.db2.gz	PIODZVTYMNCVMP-UHFFFAOYSA-N	0	0	197.238	0.377	10	30		ACEERN
O=S1(=O)CCC[C@H](S)CC1	575462269	352250750	/nfs/dbraw/zinc/25/07/50/352250750.db2.gz	LLVYKEJWRHZTHX-LURJTMIESA-N	0	0	180.294	0.884	10	30		ACEERN
O=S1(=O)CCC[C@@H](S)CC1	575462270	352250907	/nfs/dbraw/zinc/25/09/07/352250907.db2.gz	LLVYKEJWRHZTHX-ZCFIWIBFSA-N	0	0	180.294	0.884	10	30		ACEERN
CC(=O)/C(C)=C\c1nnn(C)n1	575462419	352251706	/nfs/dbraw/zinc/25/17/06/352251706.db2.gz	ZGAVSZHFNMTFID-PLNGDYQASA-N	0	0	166.184	0.202	10	30		ACEERN
CC(=O)/C(C)=C/c1nnn(C)n1	575462420	352251762	/nfs/dbraw/zinc/25/17/62/352251762.db2.gz	ZGAVSZHFNMTFID-SNAWJCMRSA-N	0	0	166.184	0.202	10	30		ACEERN
COCC#CCC(=O)C(F)F	575462412	352251833	/nfs/dbraw/zinc/25/18/33/352251833.db2.gz	XPQHOMYWXODTDN-UHFFFAOYSA-N	0	0	162.135	0.861	10	30		ACEERN
C#C[C@@H](O)c1csc(C[NH3+])n1	575462602	352252166	/nfs/dbraw/zinc/25/21/66/352252166.db2.gz	ZBISYYCKELLIBP-ZCFIWIBFSA-N	0	0	168.221	0.268	10	30		ACEERN
C#Cc1cc(C=O)n(C)n1	575462595	352252174	/nfs/dbraw/zinc/25/21/74/352252174.db2.gz	YALPRLLLXVVIHM-UHFFFAOYSA-N	0	0	134.138	0.214	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1[C@@H]([NH3+])C(=O)[O-]	575462547	352252209	/nfs/dbraw/zinc/25/22/09/352252209.db2.gz	MRBGDVQGQGXAER-LYFYHCNISA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1[C@H]([NH3+])C(=O)[O-]	575462549	352252244	/nfs/dbraw/zinc/25/22/44/352252244.db2.gz	MRBGDVQGQGXAER-XVMARJQXSA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1[C@H]([NH3+])C(=O)[O-]	575462546	352252319	/nfs/dbraw/zinc/25/23/19/352252319.db2.gz	MRBGDVQGQGXAER-ACZMJKKPSA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1[C@@H]([NH3+])C(=O)[O-]	575462548	352252397	/nfs/dbraw/zinc/25/23/97/352252397.db2.gz	MRBGDVQGQGXAER-RRKCRQDMSA-N	0	0	168.196	0.338	10	30		ACEERN
C#C[C@H](O)c1csc(C[NH3+])n1	575462601	352252471	/nfs/dbraw/zinc/25/24/71/352252471.db2.gz	ZBISYYCKELLIBP-LURJTMIESA-N	0	0	168.221	0.268	10	30		ACEERN
N#CCC(=O)[C@@]12COC[C@@H]1C2	575462920	352253620	/nfs/dbraw/zinc/25/36/20/352253620.db2.gz	WJRWIRAQZJNHAC-XPUUQOCRSA-N	0	0	151.165	0.506	10	30		ACEERN
N#CCC(=O)[C@]12COC[C@H]1C2	575462916	352253636	/nfs/dbraw/zinc/25/36/36/352253636.db2.gz	WJRWIRAQZJNHAC-HTRCEHHLSA-N	0	0	151.165	0.506	10	30		ACEERN
Cc1nc(F)cc(C#N)n1	575463380	352254426	/nfs/dbraw/zinc/25/44/26/352254426.db2.gz	TUHAIQLZTGNGFM-UHFFFAOYSA-N	0	0	137.117	0.796	10	30		ACEERN
CN(N)c1nc(Cl)c(C#N)s1	575463309	352254515	/nfs/dbraw/zinc/25/45/15/352254515.db2.gz	CXZHRUHOBXNUOB-UHFFFAOYSA-N	0	0	188.643	0.978	10	30		ACEERN
COCC#CCc1cccnc1N	575463962	352256743	/nfs/dbraw/zinc/25/67/43/352256743.db2.gz	RFYCYUWJMQEJAN-UHFFFAOYSA-N	0	0	176.219	0.856	10	30		ACEERN
O=C(NO)c1cnc(Cl)nc1	575463987	352256796	/nfs/dbraw/zinc/25/67/96/352256796.db2.gz	KKGPMHICSDMCRU-UHFFFAOYSA-N	0	0	173.559	0.249	10	30		ACEERN
N#CC[C@@]1(C(=O)[O-])CCC[NH2+]1	575464070	352257577	/nfs/dbraw/zinc/25/75/77/352257577.db2.gz	RZMYVJXVLARWKM-SSDOTTSWSA-N	0	0	154.169	0.107	10	30		ACEERN
N#CC[C@]1(C(=O)[O-])CCC[NH2+]1	575464071	352257744	/nfs/dbraw/zinc/25/77/44/352257744.db2.gz	RZMYVJXVLARWKM-ZETCQYMHSA-N	0	0	154.169	0.107	10	30		ACEERN
CC(F)(F)CNCC#N	575464340	352258274	/nfs/dbraw/zinc/25/82/74/352258274.db2.gz	ARPJJZYXAXOQIC-UHFFFAOYSA-N	0	0	134.129	0.755	10	30		ACEERN
C=C(Cl)C[C@H](C)NN	575464296	352258382	/nfs/dbraw/zinc/25/83/82/352258382.db2.gz	QMEHGLSYTAIOQD-YFKPBYRVSA-N	0	0	134.610	0.981	10	30		ACEERN
C=C(Cl)C[C@@H](C)NN	575464274	352258423	/nfs/dbraw/zinc/25/84/23/352258423.db2.gz	QMEHGLSYTAIOQD-RXMQYKEDSA-N	0	0	134.610	0.981	10	30		ACEERN
C=C[C@@H](O)[C@@](C)(N)C(F)(F)F	575464439	352258787	/nfs/dbraw/zinc/25/87/87/352258787.db2.gz	TVDLYUXRYUAUOY-RFZPGFLSSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C[C@H](O)[C@](C)(N)C(F)(F)F	575464442	352259145	/nfs/dbraw/zinc/25/91/45/352259145.db2.gz	TVDLYUXRYUAUOY-WHFBIAKZSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C[C@@H](O)[C@](C)(N)C(F)(F)F	575464441	352259157	/nfs/dbraw/zinc/25/91/57/352259157.db2.gz	TVDLYUXRYUAUOY-UHNVWZDZSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C[C@H](O)[C@@](C)(N)C(F)(F)F	575464438	352259168	/nfs/dbraw/zinc/25/91/68/352259168.db2.gz	TVDLYUXRYUAUOY-CRCLSJGQSA-N	0	0	169.146	0.813	10	30		ACEERN
COC(=O)C#Cc1cnc(Cl)n1C	575464527	352259355	/nfs/dbraw/zinc/25/93/55/352259355.db2.gz	MVQKORCONHTMHB-UHFFFAOYSA-N	0	0	198.609	0.598	10	30		ACEERN
C#C[C@H](N)c1ccsn1	575464571	352259381	/nfs/dbraw/zinc/25/93/81/352259381.db2.gz	GWLDXJVEKSOFTN-YFKPBYRVSA-N	0	0	138.195	0.776	10	30		ACEERN
C#C[C@@H](N)c1ccsn1	575464570	352259393	/nfs/dbraw/zinc/25/93/93/352259393.db2.gz	GWLDXJVEKSOFTN-RXMQYKEDSA-N	0	0	138.195	0.776	10	30		ACEERN
C=C(C[N@H+]1CC[C@@H]1C)C(=O)[O-]	575464694	352260078	/nfs/dbraw/zinc/26/00/78/352260078.db2.gz	PFFGAPQHFOOXKE-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
C=C(C[N@H+]1CC[C@H]1C)C(=O)[O-]	575464693	352260161	/nfs/dbraw/zinc/26/01/61/352260161.db2.gz	PFFGAPQHFOOXKE-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
C#C[C@@H](NN)c1cocc1C	575464855	352260801	/nfs/dbraw/zinc/26/08/01/352260801.db2.gz	ZZAGYBYGEMTMGQ-MRVPVSSYSA-N	0	0	150.181	0.726	10	30		ACEERN
C#C[C@H](NN)c1cocc1C	575464856	352260923	/nfs/dbraw/zinc/26/09/23/352260923.db2.gz	ZZAGYBYGEMTMGQ-QMMMGPOBSA-N	0	0	150.181	0.726	10	30		ACEERN
Cn1c(C(=O)NO)cnc1Cl	575464895	352260984	/nfs/dbraw/zinc/26/09/84/352260984.db2.gz	SMRJMLLYHXGBNU-UHFFFAOYSA-N	0	0	175.575	0.193	10	30		ACEERN
Cn1c(C#CC#N)cnc1Cl	575465153	352261341	/nfs/dbraw/zinc/26/13/41/352261341.db2.gz	WPEOMEXAHRRVGO-UHFFFAOYSA-N	0	0	165.583	0.949	10	30		ACEERN
C=C(C)Cn1cc(N)nn1	575465128	352261673	/nfs/dbraw/zinc/26/16/73/352261673.db2.gz	BVRSQNZGOXXGOH-UHFFFAOYSA-N	0	0	138.174	0.436	10	30		ACEERN
C#Cc1nc(C)nc(Cl)n1	575465266	352262475	/nfs/dbraw/zinc/26/24/75/352262475.db2.gz	QYKYHNPBEKHUFA-UHFFFAOYSA-N	0	0	153.572	0.815	10	30		ACEERN
O=CCS[C@H]1CCOC1	575465642	352263695	/nfs/dbraw/zinc/26/36/95/352263695.db2.gz	KCOAVXPZEWVTQV-LURJTMIESA-N	0	0	146.211	0.707	10	30		ACEERN
O=CCS[C@@H]1CCOC1	575465643	352264010	/nfs/dbraw/zinc/26/40/10/352264010.db2.gz	KCOAVXPZEWVTQV-ZCFIWIBFSA-N	0	0	146.211	0.707	10	30		ACEERN
COC1CC(C(=O)CC#N)C1	575465792	352264423	/nfs/dbraw/zinc/26/44/23/352264423.db2.gz	RVXZMPBQKUKWLY-UHFFFAOYSA-N	0	0	153.181	0.894	10	30		ACEERN
O=S1(=O)CCC[C@@H]1CS	575465998	352264989	/nfs/dbraw/zinc/26/49/89/352264989.db2.gz	RCUYLNOVJCGYIP-RXMQYKEDSA-N	0	0	166.267	0.493	10	30		ACEERN
O=S1(=O)CCC[C@H]1CS	575465999	352265274	/nfs/dbraw/zinc/26/52/74/352265274.db2.gz	RCUYLNOVJCGYIP-YFKPBYRVSA-N	0	0	166.267	0.493	10	30		ACEERN
C#C[C@H]1CCC[N@@H+](/C=C/C(=O)[O-])C1	575465858	352265450	/nfs/dbraw/zinc/26/54/50/352265450.db2.gz	WNQKEYQIYXZOHO-IWGCBNPKSA-N	0	0	179.219	0.930	10	30		ACEERN
C#C[C@@H]1CCC[N@@H+](/C=C/C(=O)[O-])C1	575465859	352265553	/nfs/dbraw/zinc/26/55/53/352265553.db2.gz	WNQKEYQIYXZOHO-VPIOIWJLSA-N	0	0	179.219	0.930	10	30		ACEERN
Cc1nc(C(N)=NO)[nH]c1C	575466020	352266211	/nfs/dbraw/zinc/26/62/11/352266211.db2.gz	WHEUJJGHHGCZDT-UHFFFAOYSA-N	0	0	154.173	0.121	10	30		ACEERN
C#CC(=O)NCC(F)(F)CC	575466435	352266456	/nfs/dbraw/zinc/26/64/56/352266456.db2.gz	DPMQTVTYCJQOQW-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
SCCCc1ncno1	575466640	352267419	/nfs/dbraw/zinc/26/74/19/352267419.db2.gz	SELNMUIKMJEBSS-UHFFFAOYSA-N	0	0	144.199	0.932	10	30		ACEERN
C#CC(=O)c1cccnn1	575466649	352267642	/nfs/dbraw/zinc/26/76/42/352267642.db2.gz	VAYDXMBEOFUYQI-UHFFFAOYSA-N	0	0	132.122	0.293	10	30		ACEERN
C#C[C@H]1CCCN(C(N)=O)C1	575466823	352268026	/nfs/dbraw/zinc/26/80/26/352268026.db2.gz	BDMOVBFBSMPTQH-ZETCQYMHSA-N	0	0	152.197	0.410	10	30		ACEERN
CC#CC[C@](C)(O)CC=O	575466724	352268057	/nfs/dbraw/zinc/26/80/57/352268057.db2.gz	ZGHHAAJJTHYCSV-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
CC#CC[C@@](C)(O)CC=O	575466723	352268281	/nfs/dbraw/zinc/26/82/81/352268281.db2.gz	ZGHHAAJJTHYCSV-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
C#C[C@@H]1CCCN(C(N)=O)C1	575466822	352268498	/nfs/dbraw/zinc/26/84/98/352268498.db2.gz	BDMOVBFBSMPTQH-SSDOTTSWSA-N	0	0	152.197	0.410	10	30		ACEERN
O=C(CS)N1CCC(F)CC1	575466862	352268806	/nfs/dbraw/zinc/26/88/06/352268806.db2.gz	ILRHSGCZISQHHB-UHFFFAOYSA-N	0	0	177.244	0.877	10	30		ACEERN
C=C1CN(CC(F)(F)CN)C1	575466960	352268906	/nfs/dbraw/zinc/26/89/06/352268906.db2.gz	XVFLGCICVCIVPA-UHFFFAOYSA-N	0	0	162.183	0.452	10	30		ACEERN
Cc1ccn([C@@H](C)[C@H](N)C#N)n1	575467030	352269508	/nfs/dbraw/zinc/26/95/08/352269508.db2.gz	LYEOQKJXDRMHKA-JGVFFNPUSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1ccn([C@H](C)[C@@H](N)C#N)n1	575467032	352269596	/nfs/dbraw/zinc/26/95/96/352269596.db2.gz	LYEOQKJXDRMHKA-SFYZADRCSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1ccn([C@@H](C)[C@@H](N)C#N)n1	575467033	352269695	/nfs/dbraw/zinc/26/96/95/352269695.db2.gz	LYEOQKJXDRMHKA-YUMQZZPRSA-N	0	0	164.212	0.603	10	30		ACEERN
N#C[C@H]1CCN(C(N)=S)C1	575467057	352269704	/nfs/dbraw/zinc/26/97/04/352269704.db2.gz	QNNKMYRHXIMAQQ-RXMQYKEDSA-N	0	0	155.226	0.075	10	30		ACEERN
C=CC(=O)c1nnc2n1CCOC2	575467037	352269807	/nfs/dbraw/zinc/26/98/07/352269807.db2.gz	IDZXUYZPYJXUMJ-UHFFFAOYSA-N	0	0	179.179	0.177	10	30		ACEERN
Cc1ccn([C@H](C)[C@H](N)C#N)n1	575467029	352269915	/nfs/dbraw/zinc/26/99/15/352269915.db2.gz	LYEOQKJXDRMHKA-HTQZYQBOSA-N	0	0	164.212	0.603	10	30		ACEERN
N#C[C@@H]1CCN(C(N)=S)C1	575467060	352269936	/nfs/dbraw/zinc/26/99/36/352269936.db2.gz	QNNKMYRHXIMAQQ-YFKPBYRVSA-N	0	0	155.226	0.075	10	30		ACEERN
O=C(CCS)N1CC[C@H](F)C1	575467272	352270263	/nfs/dbraw/zinc/27/02/63/352270263.db2.gz	JDMBEULACGHWJV-LURJTMIESA-N	0	0	177.244	0.877	10	30		ACEERN
NC(N)N=NC=CC(F)(F)F	575467308	352270258	/nfs/dbraw/zinc/27/02/58/352270258.db2.gz	YFTDHFZWBPNOQK-UHFFFAOYSA-N	0	0	168.122	0.408	10	30		ACEERN
N#CC1(n2cc[nH]c2=O)CC1	575467190	352270300	/nfs/dbraw/zinc/27/03/00/352270300.db2.gz	XDXSABYTLAVYIQ-UHFFFAOYSA-N	0	0	149.153	0.601	10	30		ACEERN
O=C(CCS)N1CC[C@@H](F)C1	575467273	352270365	/nfs/dbraw/zinc/27/03/65/352270365.db2.gz	JDMBEULACGHWJV-ZCFIWIBFSA-N	0	0	177.244	0.877	10	30		ACEERN
Cn1[nH]cc/c1=N\N=C1CCOC1	575467510	352270992	/nfs/dbraw/zinc/27/09/92/352270992.db2.gz	GWJRBOPENTZSDJ-WEUQBPLZSA-N	0	0	180.211	0.030	10	30		ACEERN
C=C(Cl)CC1(C(=O)[O-])C[NH2+]C1	575467381	352271301	/nfs/dbraw/zinc/27/13/01/352271301.db2.gz	PKPVSNUQBKILIP-UHFFFAOYSA-N	0	0	175.615	0.803	10	30		ACEERN
C#CC(=O)c1ccsn1	575467451	352271461	/nfs/dbraw/zinc/27/14/61/352271461.db2.gz	MUXBXOJHKVUQIM-UHFFFAOYSA-N	0	0	137.163	0.959	10	30		ACEERN
C=CCNc1cc[nH]c(=O)c1N	575467400	352271477	/nfs/dbraw/zinc/27/14/77/352271477.db2.gz	XGQOSMSDDKOBOG-UHFFFAOYSA-N	0	0	165.196	0.967	10	30		ACEERN
CN1C[C@@H](CS)OC1=O	575467531	352271754	/nfs/dbraw/zinc/27/17/54/352271754.db2.gz	OBHWDGSHZKBTNI-BYPYZUCNSA-N	0	0	147.199	0.367	10	30		ACEERN
C=C[C@@H](C)Nc1cn(C)nn1	575467590	352271779	/nfs/dbraw/zinc/27/17/79/352271779.db2.gz	MUMGUHZGIHILLH-ZCFIWIBFSA-N	0	0	152.201	0.802	10	30		ACEERN
C#CC(=O)N(C)c1ccc(N)cc1	575467547	352271953	/nfs/dbraw/zinc/27/19/53/352271953.db2.gz	USFKPHJMCCXWRG-UHFFFAOYSA-N	0	0	174.203	0.865	10	30		ACEERN
C=C[C@H](C)Nc1cn(C)nn1	575467589	352272075	/nfs/dbraw/zinc/27/20/75/352272075.db2.gz	MUMGUHZGIHILLH-LURJTMIESA-N	0	0	152.201	0.802	10	30		ACEERN
CN1C[C@H](CS)OC1=O	575467532	352272116	/nfs/dbraw/zinc/27/21/16/352272116.db2.gz	OBHWDGSHZKBTNI-SCSAIBSYSA-N	0	0	147.199	0.367	10	30		ACEERN
C#CCC(=O)NCCF	575467713	352272550	/nfs/dbraw/zinc/27/25/50/352272550.db2.gz	JVLSQMXOXVWYDC-UHFFFAOYSA-N	0	0	129.134	0.095	10	30		ACEERN
O=C(/C=C/Cl)[C@H]1COCCO1	575467996	352272598	/nfs/dbraw/zinc/27/25/98/352272598.db2.gz	KFLCQGOVONUKQK-QOHHWTFISA-N	0	0	176.599	0.723	10	30		ACEERN
O=C(/C=C/Cl)[C@@H]1COCCO1	575467995	352272712	/nfs/dbraw/zinc/27/27/12/352272712.db2.gz	KFLCQGOVONUKQK-HIXXPVPXSA-N	0	0	176.599	0.723	10	30		ACEERN
CC(C)[C@H](CS)ON	575467770	352272717	/nfs/dbraw/zinc/27/27/17/352272717.db2.gz	XQSVXWMPFXJLJP-YFKPBYRVSA-N	0	0	135.232	0.831	10	30		ACEERN
CC(C)[C@@H](CS)ON	575467769	352272852	/nfs/dbraw/zinc/27/28/52/352272852.db2.gz	XQSVXWMPFXJLJP-RXMQYKEDSA-N	0	0	135.232	0.831	10	30		ACEERN
C#CCNCC1(C#N)CC1	575468169	352273381	/nfs/dbraw/zinc/27/33/81/352273381.db2.gz	HBJNITMQCHVCSD-UHFFFAOYSA-N	0	0	134.182	0.513	10	30		ACEERN
CS(=O)(=O)N1CC[C@@H](CS)C1	575468042	352273487	/nfs/dbraw/zinc/27/34/87/352273487.db2.gz	WGOILDKGZLTZJO-ZCFIWIBFSA-N	0	0	195.309	0.198	10	30		ACEERN
CS(=O)(=O)N1CC[C@H](CS)C1	575468041	352273538	/nfs/dbraw/zinc/27/35/38/352273538.db2.gz	WGOILDKGZLTZJO-LURJTMIESA-N	0	0	195.309	0.198	10	30		ACEERN
N#C[C@H]1CCN(CCS)C1	575468297	352274120	/nfs/dbraw/zinc/27/41/20/352274120.db2.gz	QCOSPRFMHARBQP-SSDOTTSWSA-N	0	0	156.254	0.762	10	30		ACEERN
C=C1CCN(C(=O)c2nc[nH]n2)C1	575468200	352274133	/nfs/dbraw/zinc/27/41/33/352274133.db2.gz	QNAYPOBNWKRNBH-UHFFFAOYSA-N	0	0	178.195	0.207	10	30		ACEERN
C#CC(=O)[C@H]1C[C@H]1OC	575468224	352274140	/nfs/dbraw/zinc/27/41/40/352274140.db2.gz	ACTYNDUKNSMUIA-IYSWYEEDSA-N	0	0	124.139	0.224	10	30		ACEERN
C#C[C@@H](O)C[C@H](N)C(F)(F)F	575468213	352274144	/nfs/dbraw/zinc/27/41/44/352274144.db2.gz	XTWJKLDHFGWXKR-UHNVWZDZSA-N	0	0	167.130	0.260	10	30		ACEERN
C#CC(=O)[C@@H]1C[C@@H]1OC	575468223	352274170	/nfs/dbraw/zinc/27/41/70/352274170.db2.gz	ACTYNDUKNSMUIA-FSPLSTOPSA-N	0	0	124.139	0.224	10	30		ACEERN
C#C[C@H](O)C[C@@H](N)C(F)(F)F	575468211	352274252	/nfs/dbraw/zinc/27/42/52/352274252.db2.gz	XTWJKLDHFGWXKR-CRCLSJGQSA-N	0	0	167.130	0.260	10	30		ACEERN
C#CC(=O)[C@H]1C[C@@H]1OC	575468225	352274256	/nfs/dbraw/zinc/27/42/56/352274256.db2.gz	ACTYNDUKNSMUIA-VDTYLAMSSA-N	0	0	124.139	0.224	10	30		ACEERN
N#CCCC1(S(N)(=O)=O)CC1	575468208	352274288	/nfs/dbraw/zinc/27/42/88/352274288.db2.gz	VGHMSFRWCXTPCH-UHFFFAOYSA-N	0	0	174.225	0.111	10	30		ACEERN
C#C[C@@H](O)C[C@@H](N)C(F)(F)F	575468212	352274353	/nfs/dbraw/zinc/27/43/53/352274353.db2.gz	XTWJKLDHFGWXKR-RFZPGFLSSA-N	0	0	167.130	0.260	10	30		ACEERN
C#C[C@H](O)C[C@H](N)C(F)(F)F	575468214	352274361	/nfs/dbraw/zinc/27/43/61/352274361.db2.gz	XTWJKLDHFGWXKR-WHFBIAKZSA-N	0	0	167.130	0.260	10	30		ACEERN
C#CC(=O)[C@@H]1C[C@H]1OC	575468222	352274367	/nfs/dbraw/zinc/27/43/67/352274367.db2.gz	ACTYNDUKNSMUIA-CAHLUQPWSA-N	0	0	124.139	0.224	10	30		ACEERN
N#C[C@@H]1CCN(CCS)C1	575468298	352274405	/nfs/dbraw/zinc/27/44/05/352274405.db2.gz	QCOSPRFMHARBQP-ZETCQYMHSA-N	0	0	156.254	0.762	10	30		ACEERN
Cn1nnnc1C1=CC(=O)CCC1	575468464	352274727	/nfs/dbraw/zinc/27/47/27/352274727.db2.gz	OMXYEHQBWDZAFX-UHFFFAOYSA-N	0	0	178.195	0.347	10	30		ACEERN
C=C[C@H](NN)c1cccnn1	575468627	352275523	/nfs/dbraw/zinc/27/55/23/352275523.db2.gz	RXOUXCALBILDRN-LURJTMIESA-N	0	0	150.185	0.167	10	30		ACEERN
C=C[C@@H](NN)c1cccnn1	575468628	352275628	/nfs/dbraw/zinc/27/56/28/352275628.db2.gz	RXOUXCALBILDRN-ZCFIWIBFSA-N	0	0	150.185	0.167	10	30		ACEERN
Cn1nc(C#N)cc1C=O	575468562	352275741	/nfs/dbraw/zinc/27/57/41/352275741.db2.gz	VNXNEJIZQMJZIY-UHFFFAOYSA-N	0	0	135.126	0.104	10	30		ACEERN
N#CCNC1CC(F)(F)C1	575468808	352276431	/nfs/dbraw/zinc/27/64/31/352276431.db2.gz	NHUMOWYUNVTMNU-UHFFFAOYSA-N	0	0	146.140	0.897	10	30		ACEERN
C=C1CCN(c2cnc(N)cn2)C1	575468919	352277146	/nfs/dbraw/zinc/27/71/46/352277146.db2.gz	SNWABJBOTXGCNY-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C[C@@H]1CN(CC=O)C(=O)O1	575468917	352277158	/nfs/dbraw/zinc/27/71/58/352277158.db2.gz	SGHAKYMFNACSRH-RXMQYKEDSA-N	0	0	143.142	0.026	10	30		ACEERN
C[C@H]1CN(CC=O)C(=O)O1	575468918	352277287	/nfs/dbraw/zinc/27/72/87/352277287.db2.gz	SGHAKYMFNACSRH-YFKPBYRVSA-N	0	0	143.142	0.026	10	30		ACEERN
COc1cnn([C@H](C)C=O)c1	575468974	352277320	/nfs/dbraw/zinc/27/73/20/352277320.db2.gz	HKKQLZZANASXOP-ZCFIWIBFSA-N	0	0	154.169	0.652	10	30		ACEERN
COc1cnn([C@@H](C)C=O)c1	575468973	352277335	/nfs/dbraw/zinc/27/73/35/352277335.db2.gz	HKKQLZZANASXOP-LURJTMIESA-N	0	0	154.169	0.652	10	30		ACEERN
O=CC[C@H](O)c1cnccn1	575469152	352277725	/nfs/dbraw/zinc/27/77/25/352277725.db2.gz	XNGSWTOCRLSERK-ZETCQYMHSA-N	0	0	152.153	0.099	10	30		ACEERN
O=CC[C@@H](O)c1cnccn1	575469151	352277887	/nfs/dbraw/zinc/27/78/87/352277887.db2.gz	XNGSWTOCRLSERK-SSDOTTSWSA-N	0	0	152.153	0.099	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@@H]1C#N	575469316	352278493	/nfs/dbraw/zinc/27/84/93/352278493.db2.gz	PYMNZVVOODYNRL-BDAKNGLRSA-N	0	0	176.219	0.818	10	30		ACEERN
O=C(C1=CCCO1)[C@H]1C[NH2+]CCS1	575469285	352278550	/nfs/dbraw/zinc/27/85/50/352278550.db2.gz	BMTQFIMCVXKZCY-MRVPVSSYSA-N	0	0	199.275	0.565	10	30		ACEERN
O=C(C1=CCCO1)[C@@H]1C[NH2+]CCS1	575469289	352278826	/nfs/dbraw/zinc/27/88/26/352278826.db2.gz	BMTQFIMCVXKZCY-QMMMGPOBSA-N	0	0	199.275	0.565	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@@H]1C#N	575469320	352279372	/nfs/dbraw/zinc/27/93/72/352279372.db2.gz	PYMNZVVOODYNRL-RKDXNWHRSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@H]1C#N	575469319	352279391	/nfs/dbraw/zinc/27/93/91/352279391.db2.gz	PYMNZVVOODYNRL-IUCAKERBSA-N	0	0	176.219	0.818	10	30		ACEERN
Cc1n[nH]cc1COS(C)(=O)=O	575469818	352280109	/nfs/dbraw/zinc/28/01/09/352280109.db2.gz	LEBUVTAXYJLKIM-UHFFFAOYSA-N	0	0	190.224	0.194	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[NH+]1CC(C)C1	575469867	352280730	/nfs/dbraw/zinc/28/07/30/352280730.db2.gz	AMNCQKDBPWDNEP-ZETCQYMHSA-N	0	0	155.197	0.577	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@H]1CC[C@@H]1O	575469918	352280764	/nfs/dbraw/zinc/28/07/64/352280764.db2.gz	LRAUVMRZSYSIFF-CIUDSAMLSA-N	0	0	167.208	0.876	10	30		ACEERN
C=C[C@H](C(=O)[O-])[NH+]1CC(C)C1	575469866	352280837	/nfs/dbraw/zinc/28/08/37/352280837.db2.gz	AMNCQKDBPWDNEP-SSDOTTSWSA-N	0	0	155.197	0.577	10	30		ACEERN
O=CC1(N2CC(O)C2)CCCCC1	575469858	352281018	/nfs/dbraw/zinc/28/10/18/352281018.db2.gz	YDSPZUDVTPPMFT-UHFFFAOYSA-N	0	0	183.251	0.565	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@H]1CC[C@H]1O	575469921	352281093	/nfs/dbraw/zinc/28/10/93/352281093.db2.gz	LRAUVMRZSYSIFF-YIZRAAEISA-N	0	0	167.208	0.876	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@@H]1CC[C@@H]1O	575469920	352281097	/nfs/dbraw/zinc/28/10/97/352281097.db2.gz	LRAUVMRZSYSIFF-VGMNWLOBSA-N	0	0	167.208	0.876	10	30		ACEERN
CC(=O)[C@](C)(C#N)[C@@H]1CC[C@H]1O	575469919	352281133	/nfs/dbraw/zinc/28/11/33/352281133.db2.gz	LRAUVMRZSYSIFF-HLTSFMKQSA-N	0	0	167.208	0.876	10	30		ACEERN
C[C@@]1(C(=O)NC2(C#N)CC2)C[C@@H]1F	575470274	352282197	/nfs/dbraw/zinc/28/21/97/352282197.db2.gz	KTYSJWZGPSPPTF-POYBYMJQSA-N	0	0	182.198	0.907	10	30		ACEERN
C[C@@]1(C(=O)NC2(C#N)CC2)C[C@H]1F	575470271	352282201	/nfs/dbraw/zinc/28/22/01/352282201.db2.gz	KTYSJWZGPSPPTF-HTRCEHHLSA-N	0	0	182.198	0.907	10	30		ACEERN
C[C@]1(C(=O)NC2(C#N)CC2)C[C@@H]1F	575470277	352282392	/nfs/dbraw/zinc/28/23/92/352282392.db2.gz	KTYSJWZGPSPPTF-XPUUQOCRSA-N	0	0	182.198	0.907	10	30		ACEERN
C[C@]1(C(=O)NC2(C#N)CC2)C[C@H]1F	575470275	352282456	/nfs/dbraw/zinc/28/24/56/352282456.db2.gz	KTYSJWZGPSPPTF-SVRRBLITSA-N	0	0	182.198	0.907	10	30		ACEERN
C#CCC(=O)N[C@@]1(C)CCCOC1	575470427	352282862	/nfs/dbraw/zinc/28/28/62/352282862.db2.gz	CMFFYJRYNMICBI-JTQLQIEISA-N	0	0	181.235	0.695	10	30		ACEERN
C#CC(=O)N[C@H]1COC(C)(C)C1	575470367	352282948	/nfs/dbraw/zinc/28/29/48/352282948.db2.gz	SGYFFTNPQMVVPH-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@]1(C)CCCOC1	575470428	352283139	/nfs/dbraw/zinc/28/31/39/352283139.db2.gz	CMFFYJRYNMICBI-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CC(=O)N[C@@H]1COC(C)(C)C1	575470368	352283240	/nfs/dbraw/zinc/28/32/40/352283240.db2.gz	SGYFFTNPQMVVPH-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
CC[C@H]1COC[C@@]1(C=O)OC	575470920	352284734	/nfs/dbraw/zinc/28/47/34/352284734.db2.gz	NPCSVIKWSCXBTP-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
CC[C@H]1COC[C@]1(C=O)OC	575470922	352284746	/nfs/dbraw/zinc/28/47/46/352284746.db2.gz	NPCSVIKWSCXBTP-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
CC#C[C@H](O)c1cn[nH]c1	575470810	352284749	/nfs/dbraw/zinc/28/47/49/352284749.db2.gz	YDMKENWIUPYHLC-ZETCQYMHSA-N	0	0	136.154	0.466	10	30		ACEERN
C#CCOc1nc(F)ncc1C	575470799	352284780	/nfs/dbraw/zinc/28/47/80/352284780.db2.gz	VWXFGEMIGCOOTB-UHFFFAOYSA-N	0	0	166.155	0.936	10	30		ACEERN
O=C[C@@H](O)C[C@@H]1CC1(F)F	575470863	352284788	/nfs/dbraw/zinc/28/47/88/352284788.db2.gz	XJLJNHGZBRZLHJ-UHNVWZDZSA-N	0	0	150.124	0.592	10	30		ACEERN
O=C[C@@H](O)C[C@H]1CC1(F)F	575470864	352284807	/nfs/dbraw/zinc/28/48/07/352284807.db2.gz	XJLJNHGZBRZLHJ-WHFBIAKZSA-N	0	0	150.124	0.592	10	30		ACEERN
CC[C@@H]1COC[C@]1(C=O)OC	575470921	352284860	/nfs/dbraw/zinc/28/48/60/352284860.db2.gz	NPCSVIKWSCXBTP-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
SCCn1ccnn1	575470944	352284864	/nfs/dbraw/zinc/28/48/64/352284864.db2.gz	QBUBJZDSOPCGIF-UHFFFAOYSA-N	0	0	129.188	0.208	10	30		ACEERN
Cn1cc(N=[N+]=[N-])nn1	575470897	352284870	/nfs/dbraw/zinc/28/48/70/352284870.db2.gz	IZYQZZNSNAZEFQ-UHFFFAOYSA-N	0	0	124.107	0.757	10	30		ACEERN
O=C[C@H](O)C[C@@H]1CC1(F)F	575470862	352284898	/nfs/dbraw/zinc/28/48/98/352284898.db2.gz	XJLJNHGZBRZLHJ-RFZPGFLSSA-N	0	0	150.124	0.592	10	30		ACEERN
CC#C[C@@H](O)c1cn[nH]c1	575470809	352284959	/nfs/dbraw/zinc/28/49/59/352284959.db2.gz	YDMKENWIUPYHLC-SSDOTTSWSA-N	0	0	136.154	0.466	10	30		ACEERN
O=C[C@H](O)C[C@H]1CC1(F)F	575470861	352284961	/nfs/dbraw/zinc/28/49/61/352284961.db2.gz	XJLJNHGZBRZLHJ-CRCLSJGQSA-N	0	0	150.124	0.592	10	30		ACEERN
CC[C@@H]1COC[C@@]1(C=O)OC	575470919	352284963	/nfs/dbraw/zinc/28/49/63/352284963.db2.gz	NPCSVIKWSCXBTP-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
C[C@@H]([C@H](N)C#N)n1cc(Cl)cn1	575471151	352285897	/nfs/dbraw/zinc/28/58/97/352285897.db2.gz	PAVHJBIYRJBQPF-CAHLUQPWSA-N	0	0	184.630	0.948	10	30		ACEERN
C[C@H]([C@H](N)C#N)n1cc(Cl)cn1	575471153	352285942	/nfs/dbraw/zinc/28/59/42/352285942.db2.gz	PAVHJBIYRJBQPF-IYSWYEEDSA-N	0	0	184.630	0.948	10	30		ACEERN
C/C=C/[C@@](C)(O)CC=O	575471174	352285966	/nfs/dbraw/zinc/28/59/66/352285966.db2.gz	VKIQEGSDTVSHAS-KGGZQZJCSA-N	0	0	128.171	0.903	10	30		ACEERN
C/C=C/[C@](C)(O)CC=O	575471175	352286115	/nfs/dbraw/zinc/28/61/15/352286115.db2.gz	VKIQEGSDTVSHAS-SDLBARTOSA-N	0	0	128.171	0.903	10	30		ACEERN
C[C@H]([C@@H](N)C#N)n1cc(Cl)cn1	575471154	352286137	/nfs/dbraw/zinc/28/61/37/352286137.db2.gz	PAVHJBIYRJBQPF-VDTYLAMSSA-N	0	0	184.630	0.948	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)n1cc(Cl)cn1	575471152	352286332	/nfs/dbraw/zinc/28/63/32/352286332.db2.gz	PAVHJBIYRJBQPF-FSPLSTOPSA-N	0	0	184.630	0.948	10	30		ACEERN
C=C1CN(c2ncc(N)cn2)C1	575471662	352287257	/nfs/dbraw/zinc/28/72/57/352287257.db2.gz	SVFDCSGYCSSPGK-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
N#CC1(CNC2COC2)CC1	575471639	352287302	/nfs/dbraw/zinc/28/73/02/352287302.db2.gz	QQFZRBFYJLBZIF-UHFFFAOYSA-N	0	0	152.197	0.279	10	30		ACEERN
C=C(Cl)Cn1cc(N)nn1	575471762	352287638	/nfs/dbraw/zinc/28/76/38/352287638.db2.gz	HZWLEDJYXPWOHE-UHFFFAOYSA-N	0	0	158.592	0.613	10	30		ACEERN
C#CCC(=O)NC1CCC(=O)CC1	575471781	352288103	/nfs/dbraw/zinc/28/81/03/352288103.db2.gz	KKHHJYKQRQVPRY-UHFFFAOYSA-N	0	0	179.219	0.638	10	30		ACEERN
O=C(NO)c1cc(F)cnc1Cl	575472056	352289057	/nfs/dbraw/zinc/28/90/57/352289057.db2.gz	FYPQRGDYPQEAGQ-UHFFFAOYSA-N	0	0	190.561	0.993	10	30		ACEERN
CC(=O)N1CC(=O)C(C#N)=C1N	575472154	352289617	/nfs/dbraw/zinc/28/96/17/352289617.db2.gz	AHIXOFBVUWPJDZ-UHFFFAOYSA-N	0	0	165.152	0.308	10	30		ACEERN
Cn1nc(CC=O)cc1Cl	575472395	352290340	/nfs/dbraw/zinc/29/03/40/352290340.db2.gz	QXGLXVFPIOLJJQ-UHFFFAOYSA-N	0	0	158.588	0.815	10	30		ACEERN
C=C[C@H](C)C1(S(N)(=O)=O)CC1	575472523	352290726	/nfs/dbraw/zinc/29/07/26/352290726.db2.gz	UACFISZFRFHYTE-LURJTMIESA-N	0	0	175.253	0.630	10	30		ACEERN
C=C[C@@H](C)C1(S(N)(=O)=O)CC1	575472524	352290758	/nfs/dbraw/zinc/29/07/58/352290758.db2.gz	UACFISZFRFHYTE-ZCFIWIBFSA-N	0	0	175.253	0.630	10	30		ACEERN
O=S1(=O)CCC(CS)CC1	575472531	352290939	/nfs/dbraw/zinc/29/09/39/352290939.db2.gz	WNBNEQWAOOOSOM-UHFFFAOYSA-N	0	0	180.294	0.741	10	30		ACEERN
C[C@H](C#N)N(C)[C@H]1CCCNC1=O	575475252	352291577	/nfs/dbraw/zinc/29/15/77/352291577.db2.gz	DHQBTSYLXVDYBF-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N(C)[C@H]1CCCNC1=O	575475253	352291702	/nfs/dbraw/zinc/29/17/02/352291702.db2.gz	DHQBTSYLXVDYBF-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)N(C)[C@@H]1CCCNC1=O	575475250	352291722	/nfs/dbraw/zinc/29/17/22/352291722.db2.gz	DHQBTSYLXVDYBF-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1CC(=O)NCCN1CCC#N	575475291	352291762	/nfs/dbraw/zinc/29/17/62/352291762.db2.gz	ZRLLTEVTGJJNRZ-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@H]1CC(=O)NCCN1CCC#N	575475290	352291798	/nfs/dbraw/zinc/29/17/98/352291798.db2.gz	ZRLLTEVTGJJNRZ-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H]1CCCNC1=O	575475251	352291881	/nfs/dbraw/zinc/29/18/81/352291881.db2.gz	DHQBTSYLXVDYBF-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C=O)N1CC[C@H](C#N)C1	575478362	352295490	/nfs/dbraw/zinc/29/54/90/352295490.db2.gz	BUKYMQRDYNCUGQ-HTQZYQBOSA-N	0	0	152.197	0.419	10	30		ACEERN
CC(C)(C=O)N1CC[C@H](C#N)C1	575478289	352294611	/nfs/dbraw/zinc/29/46/11/352294611.db2.gz	AEJHPEXTHMUQPD-MRVPVSSYSA-N	0	0	166.224	0.809	10	30		ACEERN
CC(C)(C=O)N1CC[C@@H](C#N)C1	575478290	352294749	/nfs/dbraw/zinc/29/47/49/352294749.db2.gz	AEJHPEXTHMUQPD-QMMMGPOBSA-N	0	0	166.224	0.809	10	30		ACEERN
CC(=O)CN1CC[C@](C)(C#N)C1	575478431	352295495	/nfs/dbraw/zinc/29/54/95/352295495.db2.gz	FQKJYGBKBRSFCL-SECBINFHSA-N	0	0	166.224	0.811	10	30		ACEERN
CC(=O)CN1CC[C@@](C)(C#N)C1	575478432	352295455	/nfs/dbraw/zinc/29/54/55/352295455.db2.gz	FQKJYGBKBRSFCL-VIFPVBQESA-N	0	0	166.224	0.811	10	30		ACEERN
C[C@H](C=O)N1CCC[C@H](C#N)C1	575478550	352295876	/nfs/dbraw/zinc/29/58/76/352295876.db2.gz	HQNRRBPQIZFGCG-RKDXNWHRSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C=O)N1CCC[C@@H](C#N)C1	575478549	352296103	/nfs/dbraw/zinc/29/61/03/352296103.db2.gz	HQNRRBPQIZFGCG-IUCAKERBSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@H](C=O)N1CCC[C@@H](C#N)C1	575478547	352296206	/nfs/dbraw/zinc/29/62/06/352296206.db2.gz	HQNRRBPQIZFGCG-BDAKNGLRSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C=O)N1CCC[C@H](C#N)C1	575478548	352296240	/nfs/dbraw/zinc/29/62/40/352296240.db2.gz	HQNRRBPQIZFGCG-DTWKUNHWSA-N	0	0	166.224	0.809	10	30		ACEERN
C#CCN[C@@](C)(C#N)C(F)F	575478702	352296646	/nfs/dbraw/zinc/29/66/46/352296646.db2.gz	JUNSWMXRFPEOMW-ZETCQYMHSA-N	0	0	158.151	0.757	10	30		ACEERN
C#CCN[C@](C)(C#N)C(F)F	575478700	352296684	/nfs/dbraw/zinc/29/66/84/352296684.db2.gz	JUNSWMXRFPEOMW-SSDOTTSWSA-N	0	0	158.151	0.757	10	30		ACEERN
C[C@@H](C=O)N1CC[C@@](C)(C#N)C1	575478690	352296714	/nfs/dbraw/zinc/29/67/14/352296714.db2.gz	JIMUTXXGQLDDIN-IUCAKERBSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C=O)N1CC[C@](C)(C#N)C1	575478689	352296820	/nfs/dbraw/zinc/29/68/20/352296820.db2.gz	JIMUTXXGQLDDIN-DTWKUNHWSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@H](C=O)N1CC[C@](C)(C#N)C1	575478691	352296869	/nfs/dbraw/zinc/29/68/69/352296869.db2.gz	JIMUTXXGQLDDIN-RKDXNWHRSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@H](C=O)N1CC[C@@](C)(C#N)C1	575478688	352296887	/nfs/dbraw/zinc/29/68/87/352296887.db2.gz	JIMUTXXGQLDDIN-BDAKNGLRSA-N	0	0	166.224	0.809	10	30		ACEERN
CNC(N=N)NC[C@]12CCC[C@H]1C2	575478932	352298154	/nfs/dbraw/zinc/29/81/54/352298154.db2.gz	DIFLJGSMFIUTLF-IONNQARKSA-N	0	0	182.271	0.215	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@@H]2C[C@@H]2C1	575478793	352297404	/nfs/dbraw/zinc/29/74/04/352297404.db2.gz	GDWHJZCRPFIAMC-AYMMMOKOSA-N	0	0	163.220	0.782	10	30		ACEERN
C[C@@]1(C#N)CCN(CC=O)C1	575479118	352298508	/nfs/dbraw/zinc/29/85/08/352298508.db2.gz	MGNHIDZNNJAKCQ-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
O=C(CS)N[C@@]12CCC[C@@H]1C2	575479137	352298563	/nfs/dbraw/zinc/29/85/63/352298563.db2.gz	FLNFGUKLEQVENE-HTRCEHHLSA-N	0	0	171.265	0.975	10	30		ACEERN
C[C@]1(C#N)CCN(CC=O)C1	575479117	352298617	/nfs/dbraw/zinc/29/86/17/352298617.db2.gz	MGNHIDZNNJAKCQ-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
O=C(CS)N[C@]12CCC[C@H]1C2	575479142	352298837	/nfs/dbraw/zinc/29/88/37/352298837.db2.gz	FLNFGUKLEQVENE-XPUUQOCRSA-N	0	0	171.265	0.975	10	30		ACEERN
C#C[C@H](O)c1ccc(N)cn1	575479259	352299226	/nfs/dbraw/zinc/29/92/26/352299226.db2.gz	WJLGZSACSJUZFB-QMMMGPOBSA-N	0	0	148.165	0.330	10	30		ACEERN
C=C[C@H](O)c1ccc(N)cn1	575479204	352299274	/nfs/dbraw/zinc/29/92/74/352299274.db2.gz	SDOWKZYQOCFOSR-QMMMGPOBSA-N	0	0	150.181	0.883	10	30		ACEERN
C#CC[C@@H](O)c1ccc(N)cn1	575479236	352299393	/nfs/dbraw/zinc/29/93/93/352299393.db2.gz	VQDOHBZESHPPDR-SECBINFHSA-N	0	0	162.192	0.721	10	30		ACEERN
C=C[C@@H](O)c1ccc(N)cn1	575479203	352299430	/nfs/dbraw/zinc/29/94/30/352299430.db2.gz	SDOWKZYQOCFOSR-MRVPVSSYSA-N	0	0	150.181	0.883	10	30		ACEERN
C#C[C@@H](O)c1ccc(N)cn1	575479247	352299445	/nfs/dbraw/zinc/29/94/45/352299445.db2.gz	WJLGZSACSJUZFB-MRVPVSSYSA-N	0	0	148.165	0.330	10	30		ACEERN
C#CC[C@H](O)c1ccc(N)cn1	575479240	352299488	/nfs/dbraw/zinc/29/94/88/352299488.db2.gz	VQDOHBZESHPPDR-VIFPVBQESA-N	0	0	162.192	0.721	10	30		ACEERN
CC(C)N[C@]1(C#N)COC[C@@H]1C	575479337	352299835	/nfs/dbraw/zinc/29/98/35/352299835.db2.gz	DBJZYJJLNPYRKI-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@]1(C#N)COC[C@@H]1C	575479298	352299872	/nfs/dbraw/zinc/29/98/72/352299872.db2.gz	CQEPVHYNMKHSRW-NKWVEPMBSA-N	0	0	140.186	0.134	10	30		ACEERN
CC(C)N[C@@]1(C#N)COC[C@H]1C	575479336	352299917	/nfs/dbraw/zinc/29/99/17/352299917.db2.gz	DBJZYJJLNPYRKI-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@@]1(C#N)COC[C@@H]1C	575479293	352300046	/nfs/dbraw/zinc/30/00/46/352300046.db2.gz	CQEPVHYNMKHSRW-BQBZGAKWSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@@]1(C#N)COC[C@H]1C	575479300	352300075	/nfs/dbraw/zinc/30/00/75/352300075.db2.gz	CQEPVHYNMKHSRW-RQJHMYQMSA-N	0	0	140.186	0.134	10	30		ACEERN
CN[C@]1(C#N)COC[C@H]1C	575479299	352300078	/nfs/dbraw/zinc/30/00/78/352300078.db2.gz	CQEPVHYNMKHSRW-RNFRBKRXSA-N	0	0	140.186	0.134	10	30		ACEERN
CC(C)N[C@@]1(C#N)COC[C@@H]1C	575479339	352300115	/nfs/dbraw/zinc/30/01/15/352300115.db2.gz	DBJZYJJLNPYRKI-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
CC(C)N[C@]1(C#N)COC[C@H]1C	575479340	352300132	/nfs/dbraw/zinc/30/01/32/352300132.db2.gz	DBJZYJJLNPYRKI-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@](C)(C#N)C(F)F	575480088	352303393	/nfs/dbraw/zinc/30/33/93/352303393.db2.gz	RPWNPSFWLIEXCQ-RXMQYKEDSA-N	0	0	134.129	0.753	10	30		ACEERN
CN[C@@](C)(C#N)C(F)F	575480090	352303642	/nfs/dbraw/zinc/30/36/42/352303642.db2.gz	RPWNPSFWLIEXCQ-YFKPBYRVSA-N	0	0	134.129	0.753	10	30		ACEERN
N#C[C@H]1CCN([C@H]2CCCC2=O)C1	575480475	352305391	/nfs/dbraw/zinc/30/53/91/352305391.db2.gz	XLQXTPAGXCCFHG-BDAKNGLRSA-N	0	0	178.235	0.953	10	30		ACEERN
N#C[C@@H]1CCN([C@H]2CCCC2=O)C1	575480477	352305435	/nfs/dbraw/zinc/30/54/35/352305435.db2.gz	XLQXTPAGXCCFHG-IUCAKERBSA-N	0	0	178.235	0.953	10	30		ACEERN
N#C[C@@H]1CCN([C@@H]2CCCC2=O)C1	575480476	352305522	/nfs/dbraw/zinc/30/55/22/352305522.db2.gz	XLQXTPAGXCCFHG-DTWKUNHWSA-N	0	0	178.235	0.953	10	30		ACEERN
N#C[C@H]1CCN([C@@H]2CCCC2=O)C1	575480478	352305659	/nfs/dbraw/zinc/30/56/59/352305659.db2.gz	XLQXTPAGXCCFHG-RKDXNWHRSA-N	0	0	178.235	0.953	10	30		ACEERN
CC(C)[C@H]1COC[C@]1(N)C#N	575480616	352305955	/nfs/dbraw/zinc/30/59/55/352305955.db2.gz	KBNOHBXSFJVLCY-HTQZYQBOSA-N	0	0	154.213	0.510	10	30		ACEERN
CC(C)[C@@H]1COC[C@]1(N)C#N	575480617	352306068	/nfs/dbraw/zinc/30/60/68/352306068.db2.gz	KBNOHBXSFJVLCY-JGVFFNPUSA-N	0	0	154.213	0.510	10	30		ACEERN
CC(C)[C@H]1COC[C@@]1(N)C#N	575480618	352306110	/nfs/dbraw/zinc/30/61/10/352306110.db2.gz	KBNOHBXSFJVLCY-SFYZADRCSA-N	0	0	154.213	0.510	10	30		ACEERN
CC(C)[C@@H]1COC[C@@]1(N)C#N	575480619	352306429	/nfs/dbraw/zinc/30/64/29/352306429.db2.gz	KBNOHBXSFJVLCY-YUMQZZPRSA-N	0	0	154.213	0.510	10	30		ACEERN
C[C@H](C=O)N1CCC(C#N)CC1	575480767	352306837	/nfs/dbraw/zinc/30/68/37/352306837.db2.gz	ZSCPLXSHZXNZOA-MRVPVSSYSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@@H](C=O)N1CCC(C#N)CC1	575480768	352307039	/nfs/dbraw/zinc/30/70/39/352307039.db2.gz	ZSCPLXSHZXNZOA-QMMMGPOBSA-N	0	0	166.224	0.809	10	30		ACEERN
CN[C@]1(C#N)COC[C@H]1C(C)C	575480891	352307468	/nfs/dbraw/zinc/30/74/68/352307468.db2.gz	LWKJHSONCFEFSD-DTWKUNHWSA-N	0	0	168.240	0.771	10	30		ACEERN
CN[C@@]1(C#N)COC[C@@H]1C(C)C	575480888	352307542	/nfs/dbraw/zinc/30/75/42/352307542.db2.gz	LWKJHSONCFEFSD-BDAKNGLRSA-N	0	0	168.240	0.771	10	30		ACEERN
CN[C@]1(C#N)COC[C@@H]1C(C)C	575480896	352307674	/nfs/dbraw/zinc/30/76/74/352307674.db2.gz	LWKJHSONCFEFSD-RKDXNWHRSA-N	0	0	168.240	0.771	10	30		ACEERN
CN[C@@]1(C#N)COC[C@H]1C(C)C	575480895	352307820	/nfs/dbraw/zinc/30/78/20/352307820.db2.gz	LWKJHSONCFEFSD-IUCAKERBSA-N	0	0	168.240	0.771	10	30		ACEERN
CNC(N=N)N[C@]12CCCC[C@H]1C2	575480989	352308229	/nfs/dbraw/zinc/30/82/29/352308229.db2.gz	PCRKQEMIXQOJQN-CBAPKCEASA-N	0	0	182.271	0.358	10	30		ACEERN
C[C@@H]1COC[C@]1(C#N)NC1CC1	575480943	352308296	/nfs/dbraw/zinc/30/82/96/352308296.db2.gz	MGZFHAOOXXSPJV-APPZFPTMSA-N	0	0	166.224	0.667	10	30		ACEERN
C[C@H]1COC[C@@]1(C#N)NC1CC1	575480946	352308504	/nfs/dbraw/zinc/30/85/04/352308504.db2.gz	MGZFHAOOXXSPJV-IONNQARKSA-N	0	0	166.224	0.667	10	30		ACEERN
C[C@@H]1COC[C@@]1(C#N)NC1CC1	575480947	352308510	/nfs/dbraw/zinc/30/85/10/352308510.db2.gz	MGZFHAOOXXSPJV-VXNVDRBHSA-N	0	0	166.224	0.667	10	30		ACEERN
C[C@H]1COC[C@]1(C#N)NC1CC1	575480945	352308650	/nfs/dbraw/zinc/30/86/50/352308650.db2.gz	MGZFHAOOXXSPJV-CBAPKCEASA-N	0	0	166.224	0.667	10	30		ACEERN
CCC[C@@H]1COC[C@@]1(N)C#N	575481127	352308855	/nfs/dbraw/zinc/30/88/55/352308855.db2.gz	MWEAPFOJIGNOCT-SFYZADRCSA-N	0	0	154.213	0.654	10	30		ACEERN
C#CC(=O)NC[C@]12CCC[C@H]1C2	575481067	352309022	/nfs/dbraw/zinc/30/90/22/352309022.db2.gz	QEQAVXXTHSKQNI-WCBMZHEXSA-N	0	0	163.220	0.926	10	30		ACEERN
CCC[C@H]1COC[C@@]1(N)C#N	575481128	352309075	/nfs/dbraw/zinc/30/90/75/352309075.db2.gz	MWEAPFOJIGNOCT-YUMQZZPRSA-N	0	0	154.213	0.654	10	30		ACEERN
CCC[C@H]1COC[C@]1(N)C#N	575481126	352309086	/nfs/dbraw/zinc/30/90/86/352309086.db2.gz	MWEAPFOJIGNOCT-JGVFFNPUSA-N	0	0	154.213	0.654	10	30		ACEERN
C#CC(=O)NC[C@@]12CCC[C@@H]1C2	575481066	352309140	/nfs/dbraw/zinc/30/91/40/352309140.db2.gz	QEQAVXXTHSKQNI-SCZZXKLOSA-N	0	0	163.220	0.926	10	30		ACEERN
CCC[C@@H]1COC[C@]1(N)C#N	575481125	352309148	/nfs/dbraw/zinc/30/91/48/352309148.db2.gz	MWEAPFOJIGNOCT-HTQZYQBOSA-N	0	0	154.213	0.654	10	30		ACEERN
CC(F)(F)CNC(=O)CS	575481177	352309683	/nfs/dbraw/zinc/30/96/83/352309683.db2.gz	NIWSEYMPILSWRE-UHFFFAOYSA-N	0	0	169.196	0.688	10	30		ACEERN
C#CC(=O)N[C@@]12CCC[C@@H]1C2	575481324	352310221	/nfs/dbraw/zinc/31/02/21/352310221.db2.gz	REXOWJPZGHVJHU-VXNVDRBHSA-N	0	0	149.193	0.678	10	30		ACEERN
C#CC(=O)N[C@]12CCC[C@H]1C2	575481319	352310305	/nfs/dbraw/zinc/31/03/05/352310305.db2.gz	REXOWJPZGHVJHU-CBAPKCEASA-N	0	0	149.193	0.678	10	30		ACEERN
N#CCNC[C@@H]1CC12CC2	575481278	352310323	/nfs/dbraw/zinc/31/03/23/352310323.db2.gz	FGWZKCYYORPFNC-ZETCQYMHSA-N	0	0	136.198	0.900	10	30		ACEERN
N#CCNC[C@H]1CC12CC2	575481277	352310375	/nfs/dbraw/zinc/31/03/75/352310375.db2.gz	FGWZKCYYORPFNC-SSDOTTSWSA-N	0	0	136.198	0.900	10	30		ACEERN
C#CC[C@H](O)c1cccc(N)n1	575481576	352311524	/nfs/dbraw/zinc/31/15/24/352311524.db2.gz	AJOSUVSNINTGAY-QMMMGPOBSA-N	0	0	162.192	0.721	10	30		ACEERN
C#CC[C@@H](O)c1cccc(N)n1	575481575	352311811	/nfs/dbraw/zinc/31/18/11/352311811.db2.gz	AJOSUVSNINTGAY-MRVPVSSYSA-N	0	0	162.192	0.721	10	30		ACEERN
CC[C@H]1COC[C@@]1(N)C#N	575481713	352312182	/nfs/dbraw/zinc/31/21/82/352312182.db2.gz	PRNFUXGWHCFXAM-BQBZGAKWSA-N	0	0	140.186	0.264	10	30		ACEERN
CC[C@H]1COC[C@]1(N)C#N	575481715	352312326	/nfs/dbraw/zinc/31/23/26/352312326.db2.gz	PRNFUXGWHCFXAM-NKWVEPMBSA-N	0	0	140.186	0.264	10	30		ACEERN
CC[C@@H]1COC[C@@H]1NCC#N	575481827	352312358	/nfs/dbraw/zinc/31/23/58/352312358.db2.gz	ARFVTVCJOYFHLP-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CC[C@@H]1COC[C@@]1(N)C#N	575481717	352312365	/nfs/dbraw/zinc/31/23/65/352312365.db2.gz	PRNFUXGWHCFXAM-RQJHMYQMSA-N	0	0	140.186	0.264	10	30		ACEERN
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C[C@H]1COC[C@@]12CC(=O)C=CO2	575481970	352312966	/nfs/dbraw/zinc/31/29/66/352312966.db2.gz	BEHJIJHQLUBLTJ-CBAPKCEASA-N	0	0	168.192	0.895	10	30		ACEERN
C[C@@H]1COC[C@@]12CC(=O)C=CO2	575481967	352313030	/nfs/dbraw/zinc/31/30/30/352313030.db2.gz	BEHJIJHQLUBLTJ-APPZFPTMSA-N	0	0	168.192	0.895	10	30		ACEERN
C[C@H]1COC[C@]12CC(=O)C=CO2	575481971	352313408	/nfs/dbraw/zinc/31/34/08/352313408.db2.gz	BEHJIJHQLUBLTJ-IONNQARKSA-N	0	0	168.192	0.895	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1COC[C@@H]1C	575482246	352314540	/nfs/dbraw/zinc/31/45/40/352314540.db2.gz	BWZPPXHYDDCQHN-ACZMJKKPSA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1COC[C@@H]1C	575482252	352314635	/nfs/dbraw/zinc/31/46/35/352314635.db2.gz	BWZPPXHYDDCQHN-LYFYHCNISA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@H](S)C(=O)N[C@@H]1COC[C@H]1C	575482250	352314646	/nfs/dbraw/zinc/31/46/46/352314646.db2.gz	BWZPPXHYDDCQHN-DSYKOEDSSA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@H](S)C(=O)N[C@H]1COC[C@H]1C	575482255	352315149	/nfs/dbraw/zinc/31/51/49/352315149.db2.gz	BWZPPXHYDDCQHN-VQVTYTSYSA-N	0	0	189.280	0.456	10	30		ACEERN
C[C@H]1COC[C@H]1NC1=CC(=O)CC1	575482438	352315777	/nfs/dbraw/zinc/31/57/77/352315777.db2.gz	CMRLUDWTZOYSAL-OIBJUYFYSA-N	0	0	181.235	0.858	10	30		ACEERN
CCNC(N=N)N[C@]12CCC[C@H]1C2	575482449	352315897	/nfs/dbraw/zinc/31/58/97/352315897.db2.gz	WSQWUWLIBAUDKJ-CBAPKCEASA-N	0	0	182.271	0.358	10	30		ACEERN
C[C@@H]1COC[C@H]1NC1=CC(=O)CC1	575482435	352315958	/nfs/dbraw/zinc/31/59/58/352315958.db2.gz	CMRLUDWTZOYSAL-GMSGAONNSA-N	0	0	181.235	0.858	10	30		ACEERN
C[C@H]1COC[C@@H]1NC1=CC(=O)CC1	575482440	352315976	/nfs/dbraw/zinc/31/59/76/352315976.db2.gz	CMRLUDWTZOYSAL-XVKPBYJWSA-N	0	0	181.235	0.858	10	30		ACEERN
C[C@@H]1COC[C@@H]1NC1=CC(=O)CC1	575482439	352316008	/nfs/dbraw/zinc/31/60/08/352316008.db2.gz	CMRLUDWTZOYSAL-XCBNKYQSSA-N	0	0	181.235	0.858	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	575482495	352316670	/nfs/dbraw/zinc/31/66/70/352316670.db2.gz	KOVBJYJPRGXBES-KVSKUHBBSA-N	0	0	185.173	0.780	10	30		ACEERN
CC[C@@H]1COC[C@@]1(C#N)NC	575482698	352317052	/nfs/dbraw/zinc/31/70/52/352317052.db2.gz	SEFKZNRONPHMOC-HTQZYQBOSA-N	0	0	154.213	0.525	10	30		ACEERN
CC[C@H]1COC[C@@]1(C#N)NC	575482699	352317056	/nfs/dbraw/zinc/31/70/56/352317056.db2.gz	SEFKZNRONPHMOC-JGVFFNPUSA-N	0	0	154.213	0.525	10	30		ACEERN
CC[C@H]1COC[C@]1(C#N)NC	575482701	352317270	/nfs/dbraw/zinc/31/72/70/352317270.db2.gz	SEFKZNRONPHMOC-YUMQZZPRSA-N	0	0	154.213	0.525	10	30		ACEERN
CC[C@@H]1COC[C@]1(C#N)NC	575482700	352317395	/nfs/dbraw/zinc/31/73/95/352317395.db2.gz	SEFKZNRONPHMOC-SFYZADRCSA-N	0	0	154.213	0.525	10	30		ACEERN
CCO[C@]1(C=O)COC[C@H]1C	575482865	352317801	/nfs/dbraw/zinc/31/78/01/352317801.db2.gz	DOCWXIYBPFFZPP-HTQZYQBOSA-N	0	0	158.197	0.627	10	30		ACEERN
CCO[C@]1(C=O)COC[C@@H]1C	575482867	352317816	/nfs/dbraw/zinc/31/78/16/352317816.db2.gz	DOCWXIYBPFFZPP-JGVFFNPUSA-N	0	0	158.197	0.627	10	30		ACEERN
CCO[C@@]1(C=O)COC[C@@H]1C	575482871	352318532	/nfs/dbraw/zinc/31/85/32/352318532.db2.gz	DOCWXIYBPFFZPP-YUMQZZPRSA-N	0	0	158.197	0.627	10	30		ACEERN
CCO[C@@]1(C=O)COC[C@H]1C	575482869	352318611	/nfs/dbraw/zinc/31/86/11/352318611.db2.gz	DOCWXIYBPFFZPP-SFYZADRCSA-N	0	0	158.197	0.627	10	30		ACEERN
C#C[C@H](O)c1cccc(N)n1	575483045	352319219	/nfs/dbraw/zinc/31/92/19/352319219.db2.gz	LZSXEUWGUZQGOL-ZETCQYMHSA-N	0	0	148.165	0.330	10	30		ACEERN
C#C[C@@H](O)c1cccc(N)n1	575483043	352319373	/nfs/dbraw/zinc/31/93/73/352319373.db2.gz	LZSXEUWGUZQGOL-SSDOTTSWSA-N	0	0	148.165	0.330	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	575483369	352320966	/nfs/dbraw/zinc/32/09/66/352320966.db2.gz	OJHBCCXHXOBHAB-BRPSZJMVSA-N	0	0	163.220	0.782	10	30		ACEERN
C#CCNc1cncc(F)n1	575483772	352323344	/nfs/dbraw/zinc/32/33/44/352323344.db2.gz	RAIHASXCWXFZTN-UHFFFAOYSA-N	0	0	151.144	0.661	10	30		ACEERN
C#CCN[C@]1(C#N)COC[C@H]1C	575484184	352325560	/nfs/dbraw/zinc/32/55/60/352325560.db2.gz	XNSGEZRVSVMOLB-RKDXNWHRSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CCN[C@@]1(C#N)COC[C@H]1C	575484181	352325578	/nfs/dbraw/zinc/32/55/78/352325578.db2.gz	XNSGEZRVSVMOLB-BDAKNGLRSA-N	0	0	164.208	0.138	10	30		ACEERN
C#CCN[C@@]1(C#N)COC[C@@H]1C	575484183	352325745	/nfs/dbraw/zinc/32/57/45/352325745.db2.gz	XNSGEZRVSVMOLB-IUCAKERBSA-N	0	0	164.208	0.138	10	30		ACEERN
O=C(CS)NC1CC(F)(F)C1	575484372	352326937	/nfs/dbraw/zinc/32/69/37/352326937.db2.gz	UNOOOZHMUBXDKY-UHFFFAOYSA-N	0	0	181.207	0.830	10	30		ACEERN
CSC(=NC#N)N[C@H]1COC[C@H]1C	575484525	352327688	/nfs/dbraw/zinc/32/76/88/352327688.db2.gz	JCWAAPHZYFQRHD-RQJHMYQMSA-N	0	0	199.279	0.811	10	30		ACEERN
CSC(=NC#N)N[C@@H]1COC[C@@H]1C	575484522	352327864	/nfs/dbraw/zinc/32/78/64/352327864.db2.gz	JCWAAPHZYFQRHD-NKWVEPMBSA-N	0	0	199.279	0.811	10	30		ACEERN
CSC(=NC#N)N[C@@H]1COC[C@H]1C	575484524	352327970	/nfs/dbraw/zinc/32/79/70/352327970.db2.gz	JCWAAPHZYFQRHD-RNFRBKRXSA-N	0	0	199.279	0.811	10	30		ACEERN
CSC(=NC#N)N[C@H]1COC[C@@H]1C	575484520	352327911	/nfs/dbraw/zinc/32/79/11/352327911.db2.gz	JCWAAPHZYFQRHD-BQBZGAKWSA-N	0	0	199.279	0.811	10	30		ACEERN
C#CCC(=O)NC1CC(F)(F)C1	575485060	352329941	/nfs/dbraw/zinc/32/99/41/352329941.db2.gz	YDYBELRPLZHVFR-UHFFFAOYSA-N	0	0	173.162	0.924	10	30		ACEERN
CCNC(N=N)NC1CC(F)(F)C1	575485081	352329960	/nfs/dbraw/zinc/32/99/60/352329960.db2.gz	YONXMEUNCBDSRV-UHFFFAOYSA-N	0	0	192.213	0.213	10	30		ACEERN
O=CCN1CCC[C@H]2COC[C@H]21	575485359	352330320	/nfs/dbraw/zinc/33/03/20/352330320.db2.gz	NOYBDJZVNMMHKY-DTWKUNHWSA-N	0	0	169.224	0.296	10	30		ACEERN
C[C@H](C=O)N1CCC[C@@H]2COC[C@@H]21	575485170	352330326	/nfs/dbraw/zinc/33/03/26/352330326.db2.gz	LCMGMVHZGQCWMZ-BBBLOLIVSA-N	0	0	183.251	0.685	10	30		ACEERN
O=CCN1CCC[C@@H]2COC[C@@H]21	575485358	352330425	/nfs/dbraw/zinc/33/04/25/352330425.db2.gz	NOYBDJZVNMMHKY-BDAKNGLRSA-N	0	0	169.224	0.296	10	30		ACEERN
C[C@H](C=O)N1CCC[C@@H]2COC[C@H]21	575485173	352330547	/nfs/dbraw/zinc/33/05/47/352330547.db2.gz	LCMGMVHZGQCWMZ-OPRDCNLKSA-N	0	0	183.251	0.685	10	30		ACEERN
C[C@H](C=O)N1CCC[C@H]2COC[C@H]21	575485171	352330615	/nfs/dbraw/zinc/33/06/15/352330615.db2.gz	LCMGMVHZGQCWMZ-KXUCPTDWSA-N	0	0	183.251	0.685	10	30		ACEERN
O=CCN1CCC[C@H]2COC[C@@H]21	575485360	352330624	/nfs/dbraw/zinc/33/06/24/352330624.db2.gz	NOYBDJZVNMMHKY-IUCAKERBSA-N	0	0	169.224	0.296	10	30		ACEERN
C[C@H](C=O)N1CCC[C@H]2COC[C@@H]21	575485176	352330691	/nfs/dbraw/zinc/33/06/91/352330691.db2.gz	LCMGMVHZGQCWMZ-UTLUCORTSA-N	0	0	183.251	0.685	10	30		ACEERN
O=CCN1CCC[C@@H]2COC[C@H]21	575485362	352330805	/nfs/dbraw/zinc/33/08/05/352330805.db2.gz	NOYBDJZVNMMHKY-RKDXNWHRSA-N	0	0	169.224	0.296	10	30		ACEERN
C[C@H](C#N)N[C@H]1COC[C@@H]1C	575485525	352331165	/nfs/dbraw/zinc/33/11/65/352331165.db2.gz	QDNHWTUODAXPPN-RNJXMRFFSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1COC[C@@H]1N[C@H](C)C#N	575485523	352331258	/nfs/dbraw/zinc/33/12/58/352331258.db2.gz	QDNHWTUODAXPPN-PRJMDXOYSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@H](C#N)N[C@@H]1COC[C@@H]1C	575485526	352331424	/nfs/dbraw/zinc/33/14/24/352331424.db2.gz	QDNHWTUODAXPPN-XLPZGREQSA-N	0	0	154.213	0.523	10	30		ACEERN
C[C@@H]1COC[C@H]1N[C@H](C)C#N	575485518	352331480	/nfs/dbraw/zinc/33/14/80/352331480.db2.gz	QDNHWTUODAXPPN-BWZBUEFSSA-N	0	0	154.213	0.523	10	30		ACEERN
C#CCC(=O)N[C@H]1COC[C@@H]1C	575485642	352331990	/nfs/dbraw/zinc/33/19/90/352331990.db2.gz	AWUHOTAWSUEGNF-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCC(=O)N[C@H]1COC[C@H]1C	575485641	352332025	/nfs/dbraw/zinc/33/20/25/352332025.db2.gz	AWUHOTAWSUEGNF-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCC(=O)N[C@@H]1COC[C@@H]1C	575485640	352332036	/nfs/dbraw/zinc/33/20/36/352332036.db2.gz	AWUHOTAWSUEGNF-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CCC(=O)N[C@@H]1COC[C@H]1C	575485638	352332374	/nfs/dbraw/zinc/33/23/74/352332374.db2.gz	AWUHOTAWSUEGNF-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C[C@@H]1COC[C@@H]1NC(=O)CS	575486071	352334355	/nfs/dbraw/zinc/33/43/55/352334355.db2.gz	UUTBVABQEKYWIN-RITPCOANSA-N	0	0	175.253	0.067	10	30		ACEERN
C[C@H]1COC[C@@H]1NC(=O)CS	575486072	352334363	/nfs/dbraw/zinc/33/43/63/352334363.db2.gz	UUTBVABQEKYWIN-WDSKDSINSA-N	0	0	175.253	0.067	10	30		ACEERN
C[C@@H]1COC[C@H]1NC(=O)CS	575486069	352334448	/nfs/dbraw/zinc/33/44/48/352334448.db2.gz	UUTBVABQEKYWIN-PHDIDXHHSA-N	0	0	175.253	0.067	10	30		ACEERN
C[C@H]1COC[C@H]1NC(=O)CS	575486068	352334509	/nfs/dbraw/zinc/33/45/09/352334509.db2.gz	UUTBVABQEKYWIN-NTSWFWBYSA-N	0	0	175.253	0.067	10	30		ACEERN
CC[C@@H]1COCC1=NNC(N)=S	575486492	352336698	/nfs/dbraw/zinc/33/66/98/352336698.db2.gz	XCZSOAVSWJEEEG-RXMQYKEDSA-N	0	0	187.268	0.232	10	30		ACEERN
CC[C@H]1COCC1=NNC(N)=S	575486493	352336788	/nfs/dbraw/zinc/33/67/88/352336788.db2.gz	XCZSOAVSWJEEEG-YFKPBYRVSA-N	0	0	187.268	0.232	10	30		ACEERN
CC(C)=CC(=O)c1nnnn1C	575486454	352336919	/nfs/dbraw/zinc/33/69/19/352336919.db2.gz	GYSHQEZPQIBOMG-UHFFFAOYSA-N	0	0	166.184	0.359	10	30		ACEERN
C[C@@H](C#N)NCC1CSC1	575486524	352337311	/nfs/dbraw/zinc/33/73/11/352337311.db2.gz	IABFTGLMDWWVQH-LURJTMIESA-N	0	0	156.254	0.851	10	30		ACEERN
C[C@H](C#N)NCC1CSC1	575486525	352337516	/nfs/dbraw/zinc/33/75/16/352337516.db2.gz	IABFTGLMDWWVQH-ZCFIWIBFSA-N	0	0	156.254	0.851	10	30		ACEERN
CC1CN([C@@H](C)C=O)C1	575486721	352338063	/nfs/dbraw/zinc/33/80/63/352338063.db2.gz	GQPZCKNVBSJMFE-ZETCQYMHSA-N	0	0	127.187	0.526	10	30		ACEERN
CC1CN([C@H](C)C=O)C1	575486709	352338127	/nfs/dbraw/zinc/33/81/27/352338127.db2.gz	GQPZCKNVBSJMFE-SSDOTTSWSA-N	0	0	127.187	0.526	10	30		ACEERN
CO[C@]1(C=O)COC[C@@H]1C	575486948	352339641	/nfs/dbraw/zinc/33/96/41/352339641.db2.gz	ZWGVXKBQEPZRTD-NKWVEPMBSA-N	0	0	144.170	0.237	10	30		ACEERN
O=CC[N@@H+]1CC[C@@H]2COC[C@@H]2C1	575486936	352339669	/nfs/dbraw/zinc/33/96/69/352339669.db2.gz	ZVCQLNDMOBXWFZ-BDAKNGLRSA-N	0	0	169.224	0.154	10	30		ACEERN
O=CC[N@@H+]1CC[C@H]2COC[C@@H]2C1	575486939	352339802	/nfs/dbraw/zinc/33/98/02/352339802.db2.gz	ZVCQLNDMOBXWFZ-IUCAKERBSA-N	0	0	169.224	0.154	10	30		ACEERN
CO[C@@]1(C=O)COC[C@@H]1C	575486943	352339822	/nfs/dbraw/zinc/33/98/22/352339822.db2.gz	ZWGVXKBQEPZRTD-BQBZGAKWSA-N	0	0	144.170	0.237	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC12CC2	575486942	352339848	/nfs/dbraw/zinc/33/98/48/352339848.db2.gz	JPDFSBAVOHKLQS-ZETCQYMHSA-N	0	0	149.193	0.536	10	30		ACEERN
C#CC(=O)NC[C@H]1CC12CC2	575486940	352339907	/nfs/dbraw/zinc/33/99/07/352339907.db2.gz	JPDFSBAVOHKLQS-SSDOTTSWSA-N	0	0	149.193	0.536	10	30		ACEERN
CO[C@]1(C=O)COC[C@H]1C	575486951	352339934	/nfs/dbraw/zinc/33/99/34/352339934.db2.gz	ZWGVXKBQEPZRTD-RNFRBKRXSA-N	0	0	144.170	0.237	10	30		ACEERN
CO[C@@]1(C=O)COC[C@H]1C	575486952	352339954	/nfs/dbraw/zinc/33/99/54/352339954.db2.gz	ZWGVXKBQEPZRTD-RQJHMYQMSA-N	0	0	144.170	0.237	10	30		ACEERN
O=CC[N@@H+]1CC[C@H]2COC[C@H]2C1	575486938	352339972	/nfs/dbraw/zinc/33/99/72/352339972.db2.gz	ZVCQLNDMOBXWFZ-DTWKUNHWSA-N	0	0	169.224	0.154	10	30		ACEERN
O=CC[N@@H+]1CC[C@@H]2COC[C@H]2C1	575486941	352340023	/nfs/dbraw/zinc/34/00/23/352340023.db2.gz	ZVCQLNDMOBXWFZ-RKDXNWHRSA-N	0	0	169.224	0.154	10	30		ACEERN
C=C1CN(Cc2onc(C)c2N)C1	575487038	352340326	/nfs/dbraw/zinc/34/03/26/352340326.db2.gz	KCFKGCKKEIXVGZ-UHFFFAOYSA-N	0	0	179.223	0.937	10	30		ACEERN
Cn1nnnc1C1=CCCCC1=O	575487031	352340442	/nfs/dbraw/zinc/34/04/42/352340442.db2.gz	NRMSOZZVCRKOTE-UHFFFAOYSA-N	0	0	178.195	0.347	10	30		ACEERN
C#CC(=O)[C@H]1CC12CC2	575487472	352343215	/nfs/dbraw/zinc/34/32/15/352343215.db2.gz	MECHDDHISDSWQR-ZCFIWIBFSA-N	0	0	120.151	0.989	10	30		ACEERN
C#CC(=O)[C@@H]1CC12CC2	575487465	352343479	/nfs/dbraw/zinc/34/34/79/352343479.db2.gz	MECHDDHISDSWQR-LURJTMIESA-N	0	0	120.151	0.989	10	30		ACEERN
C[C@@H]1COC[C@H]1N(C)CC=O	575487573	352344067	/nfs/dbraw/zinc/34/40/67/352344067.db2.gz	MXIPPMCDVCLZPH-HTQZYQBOSA-N	0	0	157.213	0.152	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[NH2+]CC[C@H]1C	575487647	352344122	/nfs/dbraw/zinc/34/41/22/352344122.db2.gz	DVTLZMIXGZCPKY-PSASIEDQSA-N	0	0	181.235	0.710	10	30		ACEERN
C[C@H]1COC[C@@H]1N(C)CC=O	575487578	352344164	/nfs/dbraw/zinc/34/41/64/352344164.db2.gz	MXIPPMCDVCLZPH-YUMQZZPRSA-N	0	0	157.213	0.152	10	30		ACEERN
C[C@H]1COC[C@H]1N(C)CC=O	575487575	352344179	/nfs/dbraw/zinc/34/41/79/352344179.db2.gz	MXIPPMCDVCLZPH-JGVFFNPUSA-N	0	0	157.213	0.152	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[NH2+]CC[C@@H]1C	575487649	352344189	/nfs/dbraw/zinc/34/41/89/352344189.db2.gz	DVTLZMIXGZCPKY-WCBMZHEXSA-N	0	0	181.235	0.710	10	30		ACEERN
C#CC[C@]1(C(=O)[O-])C[NH2+]CC[C@@H]1C	575487650	352344242	/nfs/dbraw/zinc/34/42/42/352344242.db2.gz	DVTLZMIXGZCPKY-WPRPVWTQSA-N	0	0	181.235	0.710	10	30		ACEERN
C#CC[C@]1(C(=O)[O-])C[NH2+]CC[C@H]1C	575487648	352344259	/nfs/dbraw/zinc/34/42/59/352344259.db2.gz	DVTLZMIXGZCPKY-SCZZXKLOSA-N	0	0	181.235	0.710	10	30		ACEERN
C[C@@H]1COC[C@@H]1N(C)CC=O	575487577	352344274	/nfs/dbraw/zinc/34/42/74/352344274.db2.gz	MXIPPMCDVCLZPH-SFYZADRCSA-N	0	0	157.213	0.152	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@@H]1CC	575487824	352345454	/nfs/dbraw/zinc/34/54/54/352345454.db2.gz	NNEPXDBEGIKBCO-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@@H]1CC	575487819	352345246	/nfs/dbraw/zinc/34/52/46/352345246.db2.gz	NNEPXDBEGIKBCO-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@H]1CC	575487816	352345356	/nfs/dbraw/zinc/34/53/56/352345356.db2.gz	NNEPXDBEGIKBCO-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@H]1CC	575487821	352345580	/nfs/dbraw/zinc/34/55/80/352345580.db2.gz	NNEPXDBEGIKBCO-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#C[C@@H](C)N1C(=O)CCCNC1=O	575488375	352348213	/nfs/dbraw/zinc/34/82/13/352348213.db2.gz	KXPQNMWPRIVRDB-SSDOTTSWSA-N	0	0	180.207	0.340	10	30		ACEERN
C=C[C@@H](C)N1C(=O)CCCNC1=O	575488377	352348276	/nfs/dbraw/zinc/34/82/76/352348276.db2.gz	KYCMWSKRTUYDOE-SSDOTTSWSA-N	0	0	182.223	0.893	10	30		ACEERN
C#C[C@H](C)N1C(=O)CCCNC1=O	575488376	352348345	/nfs/dbraw/zinc/34/83/45/352348345.db2.gz	KXPQNMWPRIVRDB-ZETCQYMHSA-N	0	0	180.207	0.340	10	30		ACEERN
C=C[C@H](C)N1C(=O)CCCNC1=O	575488379	352348381	/nfs/dbraw/zinc/34/83/81/352348381.db2.gz	KYCMWSKRTUYDOE-ZETCQYMHSA-N	0	0	182.223	0.893	10	30		ACEERN
CC#CCN1C(=O)CCCNC1=O	575488439	352348957	/nfs/dbraw/zinc/34/89/57/352348957.db2.gz	MAWIWQQNTUQAAJ-UHFFFAOYSA-N	0	0	180.207	0.342	10	30		ACEERN
CNC(N=N)Nc1cncc(Cl)c1	575488623	352349252	/nfs/dbraw/zinc/34/92/52/352349252.db2.gz	OQRLECHYVPMQDL-UHFFFAOYSA-N	0	0	199.645	0.596	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@@H]1C(C)C	575488671	352349717	/nfs/dbraw/zinc/34/97/17/352349717.db2.gz	VSNPPWMIYMHABH-BDAKNGLRSA-N	0	0	181.235	0.407	10	30		ACEERN
C#CC(=O)N[C@H]1COC[C@H]1C(C)C	575488673	352349768	/nfs/dbraw/zinc/34/97/68/352349768.db2.gz	VSNPPWMIYMHABH-IUCAKERBSA-N	0	0	181.235	0.407	10	30		ACEERN
CNC(N=N)N[C@@H]1CCC[C@@H]2C[C@@H]21	575488749	352349851	/nfs/dbraw/zinc/34/98/51/352349851.db2.gz	QNOOBDXWLSHFSP-GJMOJQLCSA-N	0	0	182.271	0.214	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@@H]1C(C)C	575488674	352350066	/nfs/dbraw/zinc/35/00/66/352350066.db2.gz	VSNPPWMIYMHABH-RKDXNWHRSA-N	0	0	181.235	0.407	10	30		ACEERN
C#CC(=O)N[C@@H]1COC[C@H]1C(C)C	575488672	352350117	/nfs/dbraw/zinc/35/01/17/352350117.db2.gz	VSNPPWMIYMHABH-DTWKUNHWSA-N	0	0	181.235	0.407	10	30		ACEERN
O=C(CS)NC[C@@H]1CC12CC2	575488831	352350615	/nfs/dbraw/zinc/35/06/15/352350615.db2.gz	YBTJOBWSJHBYGT-LURJTMIESA-N	0	0	171.265	0.833	10	30		ACEERN
O=C(CS)NC[C@H]1CC12CC2	575488832	352350833	/nfs/dbraw/zinc/35/08/33/352350833.db2.gz	YBTJOBWSJHBYGT-ZCFIWIBFSA-N	0	0	171.265	0.833	10	30		ACEERN
CNC(=S)Nc1ccc(C#N)nc1	575488959	352351206	/nfs/dbraw/zinc/35/12/06/352351206.db2.gz	UMAVDUZVOCTYQF-UHFFFAOYSA-N	0	0	192.247	0.869	10	30		ACEERN
C=C(C)CN1C(=O)CCCNC1=O	575489010	352351269	/nfs/dbraw/zinc/35/12/69/352351269.db2.gz	VNPWOJSCOCLBOZ-UHFFFAOYSA-N	0	0	182.223	0.895	10	30		ACEERN
C#CCCN1C(=O)CCCNC1=O	575489128	352352067	/nfs/dbraw/zinc/35/20/67/352352067.db2.gz	ZKBMGDGWPOOSHR-UHFFFAOYSA-N	0	0	180.207	0.342	10	30		ACEERN
N#CCCN1C(=O)CCCNC1=O	575489086	352352152	/nfs/dbraw/zinc/35/21/52/352352152.db2.gz	YCVPIKDQPVCUJT-UHFFFAOYSA-N	0	0	181.195	0.232	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccns1	575489271	352352471	/nfs/dbraw/zinc/35/24/71/352352471.db2.gz	ASKYSYGEBABHTP-ZETCQYMHSA-N	0	0	171.221	0.636	10	30		ACEERN
C[C@](O)(C=O)Cc1ccns1	575489270	352352618	/nfs/dbraw/zinc/35/26/18/352352618.db2.gz	ASKYSYGEBABHTP-SSDOTTSWSA-N	0	0	171.221	0.636	10	30		ACEERN
CNC(N=N)N(C)[C@@H]1CCC[C@@H]1C	575489394	352353089	/nfs/dbraw/zinc/35/30/89/352353089.db2.gz	IHFCYSZQWJOJJL-JGVFFNPUSA-N	0	0	184.287	0.556	10	30		ACEERN
CNC(N=N)N(C)[C@@H]1CCC[C@H]1C	575489389	352353154	/nfs/dbraw/zinc/35/31/54/352353154.db2.gz	IHFCYSZQWJOJJL-HTQZYQBOSA-N	0	0	184.287	0.556	10	30		ACEERN
C[C@H](S)C(=O)NCC1CSC1	575489657	352354632	/nfs/dbraw/zinc/35/46/32/352354632.db2.gz	HNEXSXLEEWMRFI-YFKPBYRVSA-N	0	0	191.321	0.784	10	30		ACEERN
C[C@@H](S)C(=O)NCC1CSC1	575489655	352354690	/nfs/dbraw/zinc/35/46/90/352354690.db2.gz	HNEXSXLEEWMRFI-RXMQYKEDSA-N	0	0	191.321	0.784	10	30		ACEERN
CN(O)C(=O)c1cccnc1N	575490226	352356699	/nfs/dbraw/zinc/35/66/99/352356699.db2.gz	ZMHFSVHKAMLFPG-UHFFFAOYSA-N	0	0	167.168	0.125	10	30		ACEERN
CNC(N=N)NC(C)(C)C(C)C	575490262	352356897	/nfs/dbraw/zinc/35/68/97/352356897.db2.gz	IXZNKJCWXICROM-UHFFFAOYSA-N	0	0	172.276	0.460	10	30		ACEERN
N#CCC(=O)NCC1CSC1	575490341	352357258	/nfs/dbraw/zinc/35/72/58/352357258.db2.gz	KKDCSGMHNFMQIW-UHFFFAOYSA-N	0	0	170.237	0.379	10	30		ACEERN
C#CCC(=O)NCC1CSC1	575490381	352357661	/nfs/dbraw/zinc/35/76/61/352357661.db2.gz	KZWVNLOHSPPFGW-UHFFFAOYSA-N	0	0	169.249	0.489	10	30		ACEERN
Cc1ncc([C@@H](O)C=O)s1	575490544	352358009	/nfs/dbraw/zinc/35/80/09/352358009.db2.gz	HMRSFIABJXTQNS-YFKPBYRVSA-N	0	0	157.194	0.684	10	30		ACEERN
Cc1ncc([C@H](O)C=O)s1	575490538	352358202	/nfs/dbraw/zinc/35/82/02/352358202.db2.gz	HMRSFIABJXTQNS-RXMQYKEDSA-N	0	0	157.194	0.684	10	30		ACEERN
O=C[C@@H](O)Cc1ccns1	575490856	352359590	/nfs/dbraw/zinc/35/95/90/352359590.db2.gz	VURXKYRNQQIANM-YFKPBYRVSA-N	0	0	157.194	0.245	10	30		ACEERN
O=C[C@H](O)Cc1ccns1	575490855	352359604	/nfs/dbraw/zinc/35/96/04/352359604.db2.gz	VURXKYRNQQIANM-RXMQYKEDSA-N	0	0	157.194	0.245	10	30		ACEERN
C#CC(=O)NCC1CSC1	575490966	352360463	/nfs/dbraw/zinc/36/04/63/352360463.db2.gz	XYRDTXJEHFIWEB-UHFFFAOYSA-N	0	0	155.222	0.099	10	30		ACEERN
Cc1ncc([C@](C)(O)C=O)s1	575491553	352362820	/nfs/dbraw/zinc/36/28/20/352362820.db2.gz	XPKQXGKHPOKJCF-SSDOTTSWSA-N	0	0	171.221	0.858	10	30		ACEERN
Cc1ncc([C@@](C)(O)C=O)s1	575491557	352362957	/nfs/dbraw/zinc/36/29/57/352362957.db2.gz	XPKQXGKHPOKJCF-ZETCQYMHSA-N	0	0	171.221	0.858	10	30		ACEERN
C[C@](O)(C=O)C[C@H]1CC1(F)F	575492526	352368105	/nfs/dbraw/zinc/36/81/05/352368105.db2.gz	CWNFBCZZTCFEJH-NTSWFWBYSA-N	0	0	164.151	0.982	10	30		ACEERN
C=CC(=O)Cn1cc(N)cn1	575492615	352368122	/nfs/dbraw/zinc/36/81/22/352368122.db2.gz	FCLGQWIDKKIPSQ-UHFFFAOYSA-N	0	0	151.169	0.220	10	30		ACEERN
C[C@@](O)(C=O)C[C@H]1CC1(F)F	575492529	352368212	/nfs/dbraw/zinc/36/82/12/352368212.db2.gz	CWNFBCZZTCFEJH-WDSKDSINSA-N	0	0	164.151	0.982	10	30		ACEERN
C[C@@](O)(C=O)C[C@@H]1CC1(F)F	575492528	352368442	/nfs/dbraw/zinc/36/84/42/352368442.db2.gz	CWNFBCZZTCFEJH-RITPCOANSA-N	0	0	164.151	0.982	10	30		ACEERN
C[C@](O)(C=O)C[C@@H]1CC1(F)F	575492527	352368484	/nfs/dbraw/zinc/36/84/84/352368484.db2.gz	CWNFBCZZTCFEJH-PHDIDXHHSA-N	0	0	164.151	0.982	10	30		ACEERN
C=C(C)C(O)=C1CCCS1(=O)=O	575492686	352368728	/nfs/dbraw/zinc/36/87/28/352368728.db2.gz	JGTKJDXASXQZIS-SSDOTTSWSA-N	0	0	188.248	0.709	10	30		ACEERN
C=C(C)C(O)=C1CCCS1(=O)=O	575492687	352368850	/nfs/dbraw/zinc/36/88/50/352368850.db2.gz	JGTKJDXASXQZIS-ZETCQYMHSA-N	0	0	188.248	0.709	10	30		ACEERN
C#CC(=O)N1C[C@H](C)C(=O)[C@H](C)C1	575493534	352372833	/nfs/dbraw/zinc/37/28/33/352372833.db2.gz	HHFNQYKESYISHU-OCAPTIKFSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)C(=O)[C@H](C)C1	575493532	352372997	/nfs/dbraw/zinc/37/29/97/352372997.db2.gz	HHFNQYKESYISHU-HTQZYQBOSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N1C[C@H](C)C(=O)[C@@H](C)C1	575493538	352373060	/nfs/dbraw/zinc/37/30/60/352373060.db2.gz	HHFNQYKESYISHU-YUMQZZPRSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)C(C)(C)n1cc(N)cn1	575493643	352373834	/nfs/dbraw/zinc/37/38/34/352373834.db2.gz	RYRZUFVQAZBLCP-UHFFFAOYSA-N	0	0	177.207	0.403	10	30		ACEERN
C#CCC(=O)[C@@H]1CCCS1(=O)=O	575493808	352374830	/nfs/dbraw/zinc/37/48/30/352374830.db2.gz	UUFZVKRHFMCQNX-QMMMGPOBSA-N	0	0	186.232	0.156	10	30		ACEERN
C#CCC(=O)[C@H]1CCCS1(=O)=O	575493802	352375058	/nfs/dbraw/zinc/37/50/58/352375058.db2.gz	UUFZVKRHFMCQNX-MRVPVSSYSA-N	0	0	186.232	0.156	10	30		ACEERN
C#C[C@@H](O)C(C)(C)n1cc(N)cn1	575493908	352375488	/nfs/dbraw/zinc/37/54/88/352375488.db2.gz	KRXMOHSJVKCTIF-MRVPVSSYSA-N	0	0	179.223	0.195	10	30		ACEERN
C#CC(=O)N(C)C1CCC(=O)CC1	575494004	352375533	/nfs/dbraw/zinc/37/55/33/352375533.db2.gz	NRDQOWCGUXGWIY-UHFFFAOYSA-N	0	0	179.219	0.590	10	30		ACEERN
C#C[C@H](O)C(C)(C)n1cc(N)cn1	575493914	352375966	/nfs/dbraw/zinc/37/59/66/352375966.db2.gz	KRXMOHSJVKCTIF-QMMMGPOBSA-N	0	0	179.223	0.195	10	30		ACEERN
CN(O)C(=O)C1CCC(=O)CC1	575494035	352376444	/nfs/dbraw/zinc/37/64/44/352376444.db2.gz	TZHZNTJKMNVSAI-UHFFFAOYSA-N	0	0	171.196	0.593	10	30		ACEERN
C#CC(=O)N1CCC(=O)[C@@H](CC)C1	575494501	352378674	/nfs/dbraw/zinc/37/86/74/352378674.db2.gz	TWIGJUGLXMWRJI-QMMMGPOBSA-N	0	0	179.219	0.447	10	30		ACEERN
C=CC(O)=C1CCCS1(=O)=O	575494490	352378710	/nfs/dbraw/zinc/37/87/10/352378710.db2.gz	ZQKRPAWKLKYBTK-SSDOTTSWSA-N	0	0	174.221	0.319	10	30		ACEERN
C=CC(O)=C1CCCS1(=O)=O	575494494	352378741	/nfs/dbraw/zinc/37/87/41/352378741.db2.gz	ZQKRPAWKLKYBTK-ZETCQYMHSA-N	0	0	174.221	0.319	10	30		ACEERN
C#C[C@@H](NC)c1nc(C)c(C)[nH]1	575494462	352378784	/nfs/dbraw/zinc/37/87/84/352378784.db2.gz	SRTMLZKNRPQQQA-MRVPVSSYSA-N	0	0	163.224	0.920	10	30		ACEERN
C#C[C@H](NC)c1nc(C)c(C)[nH]1	575494463	352378968	/nfs/dbraw/zinc/37/89/68/352378968.db2.gz	SRTMLZKNRPQQQA-QMMMGPOBSA-N	0	0	163.224	0.920	10	30		ACEERN
C#CC(=O)N1CCC(=O)[C@H](CC)C1	575494493	352378977	/nfs/dbraw/zinc/37/89/77/352378977.db2.gz	TWIGJUGLXMWRJI-MRVPVSSYSA-N	0	0	179.219	0.447	10	30		ACEERN
C#CCNC(=O)[C@@]12CCC[C@@H]1C2	575494605	352379294	/nfs/dbraw/zinc/37/92/94/352379294.db2.gz	GMSDYWFLRVLYMP-PSASIEDQSA-N	0	0	163.220	0.926	10	30		ACEERN
C#CCNC(=O)[C@]12CCC[C@H]1C2	575494621	352379500	/nfs/dbraw/zinc/37/95/00/352379500.db2.gz	GMSDYWFLRVLYMP-WPRPVWTQSA-N	0	0	163.220	0.926	10	30		ACEERN
N#CC1(N2CCCNC2=O)CC1	575495720	352382773	/nfs/dbraw/zinc/38/27/73/352382773.db2.gz	ACLFRYHVDDIXFA-UHFFFAOYSA-N	0	0	165.196	0.458	10	30		ACEERN
N#CC1(CN2CCNC2=O)CC1	575495813	352383178	/nfs/dbraw/zinc/38/31/78/352383178.db2.gz	CBSYFMYMIYZFNA-UHFFFAOYSA-N	0	0	165.196	0.315	10	30		ACEERN
C#CCN(C)c1nc(F)ncc1N	575495998	352383870	/nfs/dbraw/zinc/38/38/70/352383870.db2.gz	CKTPZNLOBMNIRC-UHFFFAOYSA-N	0	0	180.186	0.267	10	30		ACEERN
C#CC(=O)Cc1cnn(C)c1	575496116	352384580	/nfs/dbraw/zinc/38/45/80/352384580.db2.gz	JDULWZRUXHEQQU-UHFFFAOYSA-N	0	0	148.165	0.165	10	30		ACEERN
N#CC1(Cn2cc(N)cn2)CC1	575496134	352384665	/nfs/dbraw/zinc/38/46/65/352384665.db2.gz	JZBIWYZPZLDSNP-UHFFFAOYSA-N	0	0	162.196	0.769	10	30		ACEERN
N#CC1(NC(=O)NC2CC2)CC1	575496394	352385260	/nfs/dbraw/zinc/38/52/60/352385260.db2.gz	MQDNSONUHQAAED-UHFFFAOYSA-N	0	0	165.196	0.504	10	30		ACEERN
C[C@](O)(C=O)c1c(F)cncc1F	575496338	352385295	/nfs/dbraw/zinc/38/52/95/352385295.db2.gz	LVZMMFDMEBNHFE-QMMMGPOBSA-N	0	0	187.145	0.766	10	30		ACEERN
C#C[C@H](C)NCC1(C#N)CC1	575496310	352385421	/nfs/dbraw/zinc/38/54/21/352385421.db2.gz	LPBGGCOQFOYAKL-QMMMGPOBSA-N	0	0	148.209	0.901	10	30		ACEERN
C[C@@](O)(C=O)c1c(F)cncc1F	575496332	352385525	/nfs/dbraw/zinc/38/55/25/352385525.db2.gz	LVZMMFDMEBNHFE-MRVPVSSYSA-N	0	0	187.145	0.766	10	30		ACEERN
C#C[C@@H](C)NCC1(C#N)CC1	575496307	352385573	/nfs/dbraw/zinc/38/55/73/352385573.db2.gz	LPBGGCOQFOYAKL-MRVPVSSYSA-N	0	0	148.209	0.901	10	30		ACEERN
CCNC(=O)NC1(C#N)CC1	575496609	352386715	/nfs/dbraw/zinc/38/67/15/352386715.db2.gz	PYTBAZUIGYNYSK-UHFFFAOYSA-N	0	0	153.185	0.362	10	30		ACEERN
N#CC1(CN2CCC(=O)C2)CC1	575497145	352388410	/nfs/dbraw/zinc/38/84/10/352388410.db2.gz	WGBOYGZOZDVZDC-UHFFFAOYSA-N	0	0	164.208	0.565	10	30		ACEERN
CC1(C(=O)NC2(C#N)CC2)CC1	575497061	352388427	/nfs/dbraw/zinc/38/84/27/352388427.db2.gz	UUTVATPNICYXMW-UHFFFAOYSA-N	0	0	164.208	0.959	10	30		ACEERN
O=C1C=COC2(COC2)C1	575497391	352389364	/nfs/dbraw/zinc/38/93/64/352389364.db2.gz	GSZAYEYECMLVLW-UHFFFAOYSA-N	0	0	140.138	0.259	10	30		ACEERN
CC(C)(C)OC(=O)NC1(C#N)COC1	575497379	352389434	/nfs/dbraw/zinc/38/94/34/352389434.db2.gz	XMDJHBYMLHWGQL-UHFFFAOYSA-N	0	0	198.222	0.804	10	30		ACEERN
N#CC1(NC(=O)N2CCCC2)CC1	575497475	352390395	/nfs/dbraw/zinc/39/03/95/352390395.db2.gz	YBQRINFBBCZWKT-UHFFFAOYSA-N	0	0	179.223	0.848	10	30		ACEERN
CC(C)NC(=O)NC1(C#N)CC1	575497523	352390402	/nfs/dbraw/zinc/39/04/02/352390402.db2.gz	YWHDMUIFLXSDDR-UHFFFAOYSA-N	0	0	167.212	0.750	10	30		ACEERN
N#CC1(N2CCNC2=O)CC1	575497528	352390424	/nfs/dbraw/zinc/39/04/24/352390424.db2.gz	YYNRZYPLHHTFFF-UHFFFAOYSA-N	0	0	151.169	0.068	10	30		ACEERN
C#CCN(C)c1ncnc(F)c1N	575497505	352390435	/nfs/dbraw/zinc/39/04/35/352390435.db2.gz	VWIKSGDGZMNGOZ-UHFFFAOYSA-N	0	0	180.186	0.267	10	30		ACEERN
N#CC1(NC(=O)NC2CCC2)CC1	575497594	352390437	/nfs/dbraw/zinc/39/04/37/352390437.db2.gz	ZHVWFRFNTFQHTQ-UHFFFAOYSA-N	0	0	179.223	0.894	10	30		ACEERN
C#C[C@@H](N)C(F)(F)CC	575497895	352392355	/nfs/dbraw/zinc/39/23/55/352392355.db2.gz	OCFXXGMCGBRKQJ-RXMQYKEDSA-N	0	0	133.141	0.992	10	30		ACEERN
C#C[C@H](N)C(F)(F)CC	575497896	352392373	/nfs/dbraw/zinc/39/23/73/352392373.db2.gz	OCFXXGMCGBRKQJ-YFKPBYRVSA-N	0	0	133.141	0.992	10	30		ACEERN
C#CC(=O)c1nc(C)c(C)[nH]1	575498355	352394667	/nfs/dbraw/zinc/39/46/67/352394667.db2.gz	AATZHWOXEPFGCE-UHFFFAOYSA-N	0	0	148.165	0.842	10	30		ACEERN
CNC(N=N)N1CCCC2(CC2)C1	575498495	352395307	/nfs/dbraw/zinc/39/53/07/352395307.db2.gz	GWIMYPOKGJHPSV-UHFFFAOYSA-N	0	0	182.271	0.312	10	30		ACEERN
C=C[C@H](O)Cn1cc(N)cn1	575498589	352395851	/nfs/dbraw/zinc/39/58/51/352395851.db2.gz	LKKXSEZBIVZGJZ-ZETCQYMHSA-N	0	0	153.185	0.012	10	30		ACEERN
C=C[C@@H](O)Cn1cc(N)cn1	575498588	352395868	/nfs/dbraw/zinc/39/58/68/352395868.db2.gz	LKKXSEZBIVZGJZ-SSDOTTSWSA-N	0	0	153.185	0.012	10	30		ACEERN
CC(=O)Cn1c(C#N)nc(C)c1C	575498714	352396575	/nfs/dbraw/zinc/39/65/75/352396575.db2.gz	XPTLYYOSQREDSA-UHFFFAOYSA-N	0	0	177.207	0.961	10	30		ACEERN
CC#CCSC1=[NH+]C[C@@H](O)CN1	575499079	352398873	/nfs/dbraw/zinc/39/88/73/352398873.db2.gz	ZNTFNKSVAXNYIS-UHFFFAOYSA-N	0	0	184.264	0.063	10	30		ACEERN
C[C@H]1CN(CC=O)CC[C@@H](C)O1	575499135	352398884	/nfs/dbraw/zinc/39/88/84/352398884.db2.gz	FPDWGFTZJKEOQO-BDAKNGLRSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]1CCN(CC=O)C[C@H](C)O1	575499137	352398940	/nfs/dbraw/zinc/39/89/40/352398940.db2.gz	FPDWGFTZJKEOQO-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@@H]1CCN(CC=O)C[C@@H](C)O1	575499138	352399129	/nfs/dbraw/zinc/39/91/29/352399129.db2.gz	FPDWGFTZJKEOQO-RKDXNWHRSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]1CCN(CC=O)C[C@@H](C)O1	575499136	352399195	/nfs/dbraw/zinc/39/91/95/352399195.db2.gz	FPDWGFTZJKEOQO-DTWKUNHWSA-N	0	0	171.240	0.685	10	30		ACEERN
CCNC(N=N)N1CC[C@@H]2C[C@@H]2C1	575499336	352400431	/nfs/dbraw/zinc/40/04/31/352400431.db2.gz	JLBLHIXXVJRSRO-HTQZYQBOSA-N	0	0	182.271	0.167	10	30		ACEERN
C#CC(=O)Cc1ccn(C)n1	575499686	352403133	/nfs/dbraw/zinc/40/31/33/352403133.db2.gz	LRUGDSZLNAAALX-UHFFFAOYSA-N	0	0	148.165	0.165	10	30		ACEERN
C=C1C[NH+]([C@H](C)CC(=O)[O-])C1	575499943	352404326	/nfs/dbraw/zinc/40/43/26/352404326.db2.gz	BWYUOCPXJGXWSC-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
CC(C)[C@H]1C[C@](N)(C#N)CO1	575499993	352404374	/nfs/dbraw/zinc/40/43/74/352404374.db2.gz	CMJKLYUAYNZXHY-SFYZADRCSA-N	0	0	154.213	0.652	10	30		ACEERN
C=C[C@H](C(=O)[O-])N1CC(=C)C1	575499798	352404027	/nfs/dbraw/zinc/40/40/27/352404027.db2.gz	AZFPRKCQJAGZJC-SSDOTTSWSA-N	0	0	153.181	0.497	10	30		ACEERN
CC(C)[C@H]1C[C@@](N)(C#N)CO1	575499985	352404301	/nfs/dbraw/zinc/40/43/01/352404301.db2.gz	CMJKLYUAYNZXHY-HTQZYQBOSA-N	0	0	154.213	0.652	10	30		ACEERN
C=C1C[NH+](CCC(=O)[O-])C1	575499949	352404330	/nfs/dbraw/zinc/40/43/30/352404330.db2.gz	BXRQEYMXANAXBK-UHFFFAOYSA-N	0	0	141.170	0.333	10	30		ACEERN
CC(C)[C@@H]1C[C@](N)(C#N)CO1	575499994	352404336	/nfs/dbraw/zinc/40/43/36/352404336.db2.gz	CMJKLYUAYNZXHY-YUMQZZPRSA-N	0	0	154.213	0.652	10	30		ACEERN
C[C@H]1CN(CC=O)C(=O)C[C@@H](C)O1	575500000	352404347	/nfs/dbraw/zinc/40/43/47/352404347.db2.gz	PMJRCBJGQBZRGE-SFYZADRCSA-N	0	0	185.223	0.211	10	30		ACEERN
C#CCN(C)c1cc[nH]c(=O)c1N	575500052	352404392	/nfs/dbraw/zinc/40/43/92/352404392.db2.gz	QGQTZXWJUDKEEC-UHFFFAOYSA-N	0	0	177.207	0.439	10	30		ACEERN
C[C@@H]1CC(=O)N(CC=O)C[C@@H](C)O1	575499990	352404473	/nfs/dbraw/zinc/40/44/73/352404473.db2.gz	PMJRCBJGQBZRGE-HTQZYQBOSA-N	0	0	185.223	0.211	10	30		ACEERN
C=C1C[NH+]([C@@H](C)CC(=O)[O-])C1	575499946	352404608	/nfs/dbraw/zinc/40/46/08/352404608.db2.gz	BWYUOCPXJGXWSC-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
C[C@H]1CC(=O)N(CC=O)C[C@H](C)O1	575500001	352404719	/nfs/dbraw/zinc/40/47/19/352404719.db2.gz	PMJRCBJGQBZRGE-YUMQZZPRSA-N	0	0	185.223	0.211	10	30		ACEERN
CC(C)[C@@H]1C[C@@](N)(C#N)CO1	575499991	352404729	/nfs/dbraw/zinc/40/47/29/352404729.db2.gz	CMJKLYUAYNZXHY-JGVFFNPUSA-N	0	0	154.213	0.652	10	30		ACEERN
C[C@H]1CC(=O)N(CC=O)C[C@@H](C)O1	575499998	352404769	/nfs/dbraw/zinc/40/47/69/352404769.db2.gz	PMJRCBJGQBZRGE-JGVFFNPUSA-N	0	0	185.223	0.211	10	30		ACEERN
CC1(C)OCC[C@]1(C#N)[C@@H](O)C=O	575500099	352405309	/nfs/dbraw/zinc/40/53/09/352405309.db2.gz	ILXGWGRTIKVGKG-CBAPKCEASA-N	0	0	183.207	0.255	10	30		ACEERN
CC1(C)OCC[C@]1(C#N)[C@H](O)C=O	575500098	352405386	/nfs/dbraw/zinc/40/53/86/352405386.db2.gz	ILXGWGRTIKVGKG-APPZFPTMSA-N	0	0	183.207	0.255	10	30		ACEERN
CC1(C)OCC[C@@]1(C#N)[C@@H](O)C=O	575500100	352405466	/nfs/dbraw/zinc/40/54/66/352405466.db2.gz	ILXGWGRTIKVGKG-IONNQARKSA-N	0	0	183.207	0.255	10	30		ACEERN
CC1(C)OCC[C@@]1(C#N)[C@H](O)C=O	575500101	352405600	/nfs/dbraw/zinc/40/56/00/352405600.db2.gz	ILXGWGRTIKVGKG-VXNVDRBHSA-N	0	0	183.207	0.255	10	30		ACEERN
C=C1CN(C(=O)c2cc(N)c[nH]2)C1	575500125	352405681	/nfs/dbraw/zinc/40/56/81/352405681.db2.gz	DIOVWGLLSGPFBW-UHFFFAOYSA-N	0	0	177.207	0.609	10	30		ACEERN
C=C1CN(c2cc[nH]c(=O)c2N)C1	575500298	352406225	/nfs/dbraw/zinc/40/62/25/352406225.db2.gz	FTENZRBZCZZWGG-UHFFFAOYSA-N	0	0	177.207	0.746	10	30		ACEERN
N#C[C@]1(N)CO[C@@H](C2CC2)C1	575500576	352407412	/nfs/dbraw/zinc/40/74/12/352407412.db2.gz	GNIWTSUSHRPUME-SFYZADRCSA-N	0	0	152.197	0.406	10	30		ACEERN
N#C[C@@]1(N)CO[C@H](C2CC2)C1	575500570	352407453	/nfs/dbraw/zinc/40/74/53/352407453.db2.gz	GNIWTSUSHRPUME-JGVFFNPUSA-N	0	0	152.197	0.406	10	30		ACEERN
N#C[C@@]1(N)CO[C@@H](C2CC2)C1	575500569	352407501	/nfs/dbraw/zinc/40/75/01/352407501.db2.gz	GNIWTSUSHRPUME-HTQZYQBOSA-N	0	0	152.197	0.406	10	30		ACEERN
N#C[C@]1(N)CO[C@H](C2CC2)C1	575500579	352407637	/nfs/dbraw/zinc/40/76/37/352407637.db2.gz	GNIWTSUSHRPUME-YUMQZZPRSA-N	0	0	152.197	0.406	10	30		ACEERN
N#CCNC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1	575500741	352408278	/nfs/dbraw/zinc/40/82/78/352408278.db2.gz	OCDNEDXLSCPOTG-JIGDXULJSA-N	0	0	164.208	0.672	10	30		ACEERN
N#C[C@H](N)CN1CC[C@@H]2C[C@@H]2C1	575500883	352408994	/nfs/dbraw/zinc/40/89/94/352408994.db2.gz	VWRNJKYBXUJXEV-HLTSFMKQSA-N	0	0	165.240	0.179	10	30		ACEERN
N#C[C@H](N)CN1CC[C@H]2C[C@H]2C1	575500880	352409014	/nfs/dbraw/zinc/40/90/14/352409014.db2.gz	VWRNJKYBXUJXEV-CIUDSAMLSA-N	0	0	165.240	0.179	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@H]2C[C@H]2C1	575501165	352410252	/nfs/dbraw/zinc/41/02/52/352410252.db2.gz	YRVJLHNYDIFSQN-GUBZILKMSA-N	0	0	179.267	0.569	10	30		ACEERN
C=C1CN(c2nc(F)ncc2N)C1	575501098	352410319	/nfs/dbraw/zinc/41/03/19/352410319.db2.gz	IPTXLFVIJOFXLO-UHFFFAOYSA-N	0	0	180.186	0.574	10	30		ACEERN
C=C1CN(c2nn(C)cc2N)C1	575501463	352411922	/nfs/dbraw/zinc/41/19/22/352411922.db2.gz	LWERMPWRFQOTPD-UHFFFAOYSA-N	0	0	164.212	0.379	10	30		ACEERN
C=C1CN(c2c(N)c(C)nn2C)C1	575501116	352410476	/nfs/dbraw/zinc/41/04/76/352410476.db2.gz	JCIJHNKSPNRNNY-UHFFFAOYSA-N	0	0	178.239	0.687	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@@H]2C[C@@H]2C1	575501164	352410520	/nfs/dbraw/zinc/41/05/20/352410520.db2.gz	YRVJLHNYDIFSQN-BBBLOLIVSA-N	0	0	179.267	0.569	10	30		ACEERN
C#C[C@@H](O)c1ncccc1N	575501308	352410991	/nfs/dbraw/zinc/41/09/91/352410991.db2.gz	JPUCZLPMTZXUHH-SSDOTTSWSA-N	0	0	148.165	0.330	10	30		ACEERN
C#C[C@H](O)c1ncccc1N	575501309	352410995	/nfs/dbraw/zinc/41/09/95/352410995.db2.gz	JPUCZLPMTZXUHH-ZETCQYMHSA-N	0	0	148.165	0.330	10	30		ACEERN
C=C1C[NH+](C[C@H](C)C(=O)[O-])C1	575501343	352411654	/nfs/dbraw/zinc/41/16/54/352411654.db2.gz	KKXZXXIOUNOLNS-ZETCQYMHSA-N	0	0	155.197	0.579	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@@H](C(C)C)C1	575501405	352411688	/nfs/dbraw/zinc/41/16/88/352411688.db2.gz	KUGZNBTYMYCWSV-RKDXNWHRSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@@H](C(C)C)C1	575501402	352411706	/nfs/dbraw/zinc/41/17/06/352411706.db2.gz	KUGZNBTYMYCWSV-DTWKUNHWSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@H](C(C)C)C1	575501404	352411722	/nfs/dbraw/zinc/41/17/22/352411722.db2.gz	KUGZNBTYMYCWSV-IUCAKERBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@H](C(C)C)C1	575501400	352411828	/nfs/dbraw/zinc/41/18/28/352411828.db2.gz	KUGZNBTYMYCWSV-BDAKNGLRSA-N	0	0	181.235	0.549	10	30		ACEERN
C=C1C[NH+](C[C@@H](C)C(=O)[O-])C1	575501340	352411956	/nfs/dbraw/zinc/41/19/56/352411956.db2.gz	KKXZXXIOUNOLNS-SSDOTTSWSA-N	0	0	155.197	0.579	10	30		ACEERN
C=C1CCN(c2nn(C)cc2N)C1	575501417	352411997	/nfs/dbraw/zinc/41/19/97/352411997.db2.gz	LGPMAHPKFBHGPP-UHFFFAOYSA-N	0	0	178.239	0.769	10	30		ACEERN
C=C1C[NH+]([C@H]2CC[C@@H]2C(=O)[O-])C1	575501522	352412634	/nfs/dbraw/zinc/41/26/34/352412634.db2.gz	MSCORTAQOBRJBL-YUMQZZPRSA-N	0	0	167.208	0.721	10	30		ACEERN
C=C1C[NH+]([C@H]2CC[C@H]2C(=O)[O-])C1	575501521	352412819	/nfs/dbraw/zinc/41/28/19/352412819.db2.gz	MSCORTAQOBRJBL-SFYZADRCSA-N	0	0	167.208	0.721	10	30		ACEERN
C=C1C[NH+]([C@@H]2CC[C@@H]2C(=O)[O-])C1	575501520	352412838	/nfs/dbraw/zinc/41/28/38/352412838.db2.gz	MSCORTAQOBRJBL-JGVFFNPUSA-N	0	0	167.208	0.721	10	30		ACEERN
C=C1C[NH+]([C@@H]2CC[C@H]2C(=O)[O-])C1	575501519	352412870	/nfs/dbraw/zinc/41/28/70/352412870.db2.gz	MSCORTAQOBRJBL-HTQZYQBOSA-N	0	0	167.208	0.721	10	30		ACEERN
CN[C@]1(C#N)CO[C@@H](C2CC2)C1	575501640	352413340	/nfs/dbraw/zinc/41/33/40/352413340.db2.gz	NIVGJJCTMQQMGA-RKDXNWHRSA-N	0	0	166.224	0.667	10	30		ACEERN
CN[C@@]1(C#N)CO[C@H](C2CC2)C1	575501639	352413582	/nfs/dbraw/zinc/41/35/82/352413582.db2.gz	NIVGJJCTMQQMGA-IUCAKERBSA-N	0	0	166.224	0.667	10	30		ACEERN
C=C1CC[N@@H+](/C=C/C(=O)[O-])C1	575501694	352413625	/nfs/dbraw/zinc/41/36/25/352413625.db2.gz	NTNSMJBDJVTVMV-HWKANZROSA-N	0	0	153.181	0.847	10	30		ACEERN
CN[C@]1(C#N)CO[C@H](C2CC2)C1	575501638	352413656	/nfs/dbraw/zinc/41/36/56/352413656.db2.gz	NIVGJJCTMQQMGA-DTWKUNHWSA-N	0	0	166.224	0.667	10	30		ACEERN
CN[C@@]1(C#N)CO[C@@H](C2CC2)C1	575501637	352413678	/nfs/dbraw/zinc/41/36/78/352413678.db2.gz	NIVGJJCTMQQMGA-BDAKNGLRSA-N	0	0	166.224	0.667	10	30		ACEERN
C=C1CCN(c2ncc(N)cn2)C1	575501840	352414296	/nfs/dbraw/zinc/41/42/96/352414296.db2.gz	ONXLSWRETQQARN-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C=C1CN(c2ncnc(F)c2N)C1	575501933	352414723	/nfs/dbraw/zinc/41/47/23/352414723.db2.gz	PNKBFTNPFGMUPA-UHFFFAOYSA-N	0	0	180.186	0.574	10	30		ACEERN
C#CC[C@H](O)c1ncccc1N	575501993	352414741	/nfs/dbraw/zinc/41/47/41/352414741.db2.gz	RXDSIGQFYWMZOA-QMMMGPOBSA-N	0	0	162.192	0.721	10	30		ACEERN
C=C1CN([C@H](CC)C(=O)[O-])C1	575501975	352414856	/nfs/dbraw/zinc/41/48/56/352414856.db2.gz	QCGNRTAEPHRPMA-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
C#CC[C@@H](O)c1ncccc1N	575501992	352414863	/nfs/dbraw/zinc/41/48/63/352414863.db2.gz	RXDSIGQFYWMZOA-MRVPVSSYSA-N	0	0	162.192	0.721	10	30		ACEERN
C=C1CN([C@@H](CC)C(=O)[O-])C1	575501977	352414940	/nfs/dbraw/zinc/41/49/40/352414940.db2.gz	QCGNRTAEPHRPMA-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
CN[C@]1(C#N)CO[C@H](C(C)C)C1	575502066	352415261	/nfs/dbraw/zinc/41/52/61/352415261.db2.gz	QUXAMMQZXVXFKZ-DTWKUNHWSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@]1(C#N)CO[C@@H](C(C)C)C1	575502071	352415625	/nfs/dbraw/zinc/41/56/25/352415625.db2.gz	QUXAMMQZXVXFKZ-RKDXNWHRSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@@]1(C#N)CO[C@H](C(C)C)C1	575502068	352415631	/nfs/dbraw/zinc/41/56/31/352415631.db2.gz	QUXAMMQZXVXFKZ-IUCAKERBSA-N	0	0	168.240	0.913	10	30		ACEERN
CN[C@@]1(C#N)CO[C@@H](C(C)C)C1	575502065	352415681	/nfs/dbraw/zinc/41/56/81/352415681.db2.gz	QUXAMMQZXVXFKZ-BDAKNGLRSA-N	0	0	168.240	0.913	10	30		ACEERN
C=C1CN(c2ncc(C=O)cn2)C1	575502204	352416265	/nfs/dbraw/zinc/41/62/65/352416265.db2.gz	SSZPGZJUBMKLPJ-UHFFFAOYSA-N	0	0	175.191	0.665	10	30		ACEERN
NC(=S)NN=C1CO[C@@H](C2CC2)C1	575502687	352418122	/nfs/dbraw/zinc/41/81/22/352418122.db2.gz	XTYWTNLXVRTBEG-SSDOTTSWSA-N	0	0	199.279	0.375	10	30		ACEERN
C=C[C@H](O)c1ncccc1N	575502654	352418142	/nfs/dbraw/zinc/41/81/42/352418142.db2.gz	XJIMTVWQIMRIBS-ZETCQYMHSA-N	0	0	150.181	0.883	10	30		ACEERN
NC(=S)NN=C1CO[C@H](C2CC2)C1	575502688	352418209	/nfs/dbraw/zinc/41/82/09/352418209.db2.gz	XTYWTNLXVRTBEG-ZETCQYMHSA-N	0	0	199.279	0.375	10	30		ACEERN
C=C[C@@H](O)c1ncccc1N	575502650	352418284	/nfs/dbraw/zinc/41/82/84/352418284.db2.gz	XJIMTVWQIMRIBS-SSDOTTSWSA-N	0	0	150.181	0.883	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@H](C2CC2)C1	575502798	352418736	/nfs/dbraw/zinc/41/87/36/352418736.db2.gz	ZCMJEZKTLWCVTQ-IUCAKERBSA-N	0	0	179.219	0.303	10	30		ACEERN
C=C1CN(c2ncncc2N)C1	575502841	352418822	/nfs/dbraw/zinc/41/88/22/352418822.db2.gz	XXESVFALKSVNGX-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@H](C2CC2)C1	575502792	352418880	/nfs/dbraw/zinc/41/88/80/352418880.db2.gz	ZCMJEZKTLWCVTQ-BDAKNGLRSA-N	0	0	179.219	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@@H](C2CC2)C1	575502795	352418913	/nfs/dbraw/zinc/41/89/13/352418913.db2.gz	ZCMJEZKTLWCVTQ-DTWKUNHWSA-N	0	0	179.219	0.303	10	30		ACEERN
C=C1CC[N@@H+]([C@@H](C)C(=O)[O-])C1	575502991	352419134	/nfs/dbraw/zinc/41/91/34/352419134.db2.gz	ZQNBMKOMAIPSGD-ZETCQYMHSA-N	0	0	155.197	0.721	10	30		ACEERN
C=C1CC[N@@H+]([C@H](C)C(=O)[O-])C1	575502990	352419232	/nfs/dbraw/zinc/41/92/32/352419232.db2.gz	ZQNBMKOMAIPSGD-SSDOTTSWSA-N	0	0	155.197	0.721	10	30		ACEERN
Cn1cnc2cncc(CC=O)c21	575502900	352419479	/nfs/dbraw/zinc/41/94/79/352419479.db2.gz	ZZFAYDLLRVWTLV-UHFFFAOYSA-N	0	0	175.191	0.710	10	30		ACEERN
C=C1CN(C(=O)c2cc(N)on2)C1	575503111	352420174	/nfs/dbraw/zinc/42/01/74/352420174.db2.gz	CDLRVAOMWFKVNC-UHFFFAOYSA-N	0	0	179.179	0.269	10	30		ACEERN
C=C1CN(C(=O)c2occc2N)C1	575503293	352421876	/nfs/dbraw/zinc/42/18/76/352421876.db2.gz	KJBXVTNZSQHZMX-UHFFFAOYSA-N	0	0	178.191	0.874	10	30		ACEERN
C#CC(=O)N[C@H]1C=CCC1	575503336	352422421	/nfs/dbraw/zinc/42/24/21/352422421.db2.gz	LUKQWQBQKGAYEP-ZETCQYMHSA-N	0	0	135.166	0.454	10	30		ACEERN
C#CC(=O)N[C@@H]1C=CCC1	575503335	352422608	/nfs/dbraw/zinc/42/26/08/352422608.db2.gz	LUKQWQBQKGAYEP-SSDOTTSWSA-N	0	0	135.166	0.454	10	30		ACEERN
C=C1CN(CC(C)=C2C[NH2+]C2)C1	575503516	352422947	/nfs/dbraw/zinc/42/29/47/352422947.db2.gz	SKGIUYRLSZWFQF-UHFFFAOYSA-N	0	0	164.252	0.778	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CSCN2)C1	575503447	352423209	/nfs/dbraw/zinc/42/32/09/352423209.db2.gz	QAELXGZYQVHPKE-SSDOTTSWSA-N	0	0	184.264	0.047	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CSCN2)C1	575503448	352423331	/nfs/dbraw/zinc/42/33/31/352423331.db2.gz	QAELXGZYQVHPKE-ZETCQYMHSA-N	0	0	184.264	0.047	10	30		ACEERN
C=C1CN(c2ccncc2C[NH3+])C1	575504348	352426822	/nfs/dbraw/zinc/42/68/22/352426822.db2.gz	IAXYLPDGNBZCQG-UHFFFAOYSA-N	0	0	175.235	0.917	10	30		ACEERN
C#CCCN(C)C(N)=O	575504307	352426856	/nfs/dbraw/zinc/42/68/56/352426856.db2.gz	GYQIOGHBTLLKHI-UHFFFAOYSA-N	0	0	126.159	0.020	10	30		ACEERN
C#CCNCc1nc(C)c[nH]1	575506179	352433700	/nfs/dbraw/zinc/43/37/00/352433700.db2.gz	GXBJDRKCZOTUAA-UHFFFAOYSA-N	0	0	149.197	0.441	10	30		ACEERN
C[C@H](C#N)n1cc(C=O)cn1	575506133	352433988	/nfs/dbraw/zinc/43/39/88/352433988.db2.gz	FWWVOFAMEOSGGB-ZCFIWIBFSA-N	0	0	149.153	0.780	10	30		ACEERN
C[C@@H](C#N)n1cc(C=O)cn1	575506132	352434070	/nfs/dbraw/zinc/43/40/70/352434070.db2.gz	FWWVOFAMEOSGGB-LURJTMIESA-N	0	0	149.153	0.780	10	30		ACEERN
C[C@H](C=O)N(C)[C@@H]1CCOC1	575506593	352435694	/nfs/dbraw/zinc/43/56/94/352435694.db2.gz	AOHITTXJJZNDAP-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
C[C@@H](OC1CCC1)[C@H](N)C#N	575506581	352435710	/nfs/dbraw/zinc/43/57/10/352435710.db2.gz	AMNVUMDWTGKQSY-HTRCEHHLSA-N	0	0	154.213	0.795	10	30		ACEERN
CC1CN(C(N=N)NC(C)C)C1	575506597	352435718	/nfs/dbraw/zinc/43/57/18/352435718.db2.gz	MNQAZRAIRLLTIF-UHFFFAOYSA-N	0	0	170.260	0.166	10	30		ACEERN
C[C@H](OC1CCC1)[C@H](N)C#N	575506582	352435883	/nfs/dbraw/zinc/43/58/83/352435883.db2.gz	AMNVUMDWTGKQSY-POYBYMJQSA-N	0	0	154.213	0.795	10	30		ACEERN
C[C@H](OC1CCC1)[C@@H](N)C#N	575506584	352435956	/nfs/dbraw/zinc/43/59/56/352435956.db2.gz	AMNVUMDWTGKQSY-XPUUQOCRSA-N	0	0	154.213	0.795	10	30		ACEERN
CN=C1NC(=O)[C@@H](CC(F)(F)F)N1	575506599	352435964	/nfs/dbraw/zinc/43/59/64/352435964.db2.gz	MPZAYMMULHALQX-GSVOUGTGSA-N	0	0	195.144	0.013	10	30		ACEERN
C[C@@H](OC1CCC1)[C@@H](N)C#N	575506583	352436106	/nfs/dbraw/zinc/43/61/06/352436106.db2.gz	AMNVUMDWTGKQSY-SVRRBLITSA-N	0	0	154.213	0.795	10	30		ACEERN
Cc1nc(C)n([C@@H](C)[C@@H](N)C#N)n1	575506671	352436436	/nfs/dbraw/zinc/43/64/36/352436436.db2.gz	AZZDLNHZSADVNW-XNCJUZBTSA-N	0	0	179.227	0.307	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC[C@H](C)O1	575506649	352436451	/nfs/dbraw/zinc/43/64/51/352436451.db2.gz	AVJAWUQVEQRAIA-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC[C@H](C)O1	575506648	352436513	/nfs/dbraw/zinc/43/65/13/352436513.db2.gz	AVJAWUQVEQRAIA-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
Cc1nc(C)n([C@@H](C)[C@H](N)C#N)n1	575506675	352436579	/nfs/dbraw/zinc/43/65/79/352436579.db2.gz	AZZDLNHZSADVNW-YLWLKBPMSA-N	0	0	179.227	0.307	10	30		ACEERN
C=C1CN(C(=O)NC)C1	575506685	352436610	/nfs/dbraw/zinc/43/66/10/352436610.db2.gz	BFWIGBDVPZOKRC-UHFFFAOYSA-N	0	0	126.159	0.198	10	30		ACEERN
C[C@@H](C=O)N(C)[C@H]1CCOC1	575506610	352436632	/nfs/dbraw/zinc/43/66/32/352436632.db2.gz	AOHITTXJJZNDAP-YUMQZZPRSA-N	0	0	157.213	0.295	10	30		ACEERN
Cc1nc(C)n([C@H](C)[C@H](N)C#N)n1	575506665	352436646	/nfs/dbraw/zinc/43/66/46/352436646.db2.gz	AZZDLNHZSADVNW-SVGQVSJJSA-N	0	0	179.227	0.307	10	30		ACEERN
CN=C1NC(=O)[C@H](CC(F)(F)F)N1	575506604	352436703	/nfs/dbraw/zinc/43/67/03/352436703.db2.gz	MPZAYMMULHALQX-VKHMYHEASA-N	0	0	195.144	0.013	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCC[C@@H](C)O1	575506647	352436719	/nfs/dbraw/zinc/43/67/19/352436719.db2.gz	AVJAWUQVEQRAIA-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@H](C=O)N(C)[C@H]1CCOC1	575506607	352436774	/nfs/dbraw/zinc/43/67/74/352436774.db2.gz	AOHITTXJJZNDAP-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
C#CC(=O)NC[C@H]1CCC[C@@H](C)O1	575506651	352436852	/nfs/dbraw/zinc/43/68/52/352436852.db2.gz	AVJAWUQVEQRAIA-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
Cc1nc(C)n([C@H](C)[C@@H](N)C#N)n1	575506673	352436857	/nfs/dbraw/zinc/43/68/57/352436857.db2.gz	AZZDLNHZSADVNW-XRGYYRRGSA-N	0	0	179.227	0.307	10	30		ACEERN
C[C@@H](C=O)N(C)[C@@H]1CCOC1	575506606	352436873	/nfs/dbraw/zinc/43/68/73/352436873.db2.gz	AOHITTXJJZNDAP-JGVFFNPUSA-N	0	0	157.213	0.295	10	30		ACEERN
C=C1CN(C(=O)NCC)C1	575506841	352437499	/nfs/dbraw/zinc/43/74/99/352437499.db2.gz	CHGFLCOQAYSQRK-UHFFFAOYSA-N	0	0	140.186	0.588	10	30		ACEERN
Cc1cnn([C@@H](C)[C@@H](N)C#N)c1	575506818	352437375	/nfs/dbraw/zinc/43/73/75/352437375.db2.gz	BRCDVGIJZOXWHO-YUMQZZPRSA-N	0	0	164.212	0.603	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC[C@@H](C)C1	575506827	352437399	/nfs/dbraw/zinc/43/73/99/352437399.db2.gz	BWNWRIDWKSGOBD-KXUCPTDWSA-N	0	0	181.283	0.958	10	30		ACEERN
C#CC(=O)c1c(Cl)cnn1C	575506783	352437433	/nfs/dbraw/zinc/43/74/33/352437433.db2.gz	IVBQNFFWNDHKTD-UHFFFAOYSA-N	0	0	168.583	0.889	10	30		ACEERN
C[C@H](C=O)N1CCC(C)(O)CC1	575506824	352437459	/nfs/dbraw/zinc/43/74/59/352437459.db2.gz	BSVXFAKJOBJBCN-MRVPVSSYSA-N	0	0	171.240	0.421	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC[C@@H](C)C1	575506829	352437465	/nfs/dbraw/zinc/43/74/65/352437465.db2.gz	BWNWRIDWKSGOBD-UTLUCORTSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@@H](C=O)N1CCOCC1(C)C	575506814	352437482	/nfs/dbraw/zinc/43/74/82/352437482.db2.gz	BPTOCAARLIRQGL-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
Cc1cnn([C@@H](C)[C@H](N)C#N)c1	575506816	352437526	/nfs/dbraw/zinc/43/75/26/352437526.db2.gz	BRCDVGIJZOXWHO-JGVFFNPUSA-N	0	0	164.212	0.603	10	30		ACEERN
C[C@@H]1CCCN([C@H](C)[C@H](N)C#N)C1	575506828	352437565	/nfs/dbraw/zinc/43/75/65/352437565.db2.gz	BWNWRIDWKSGOBD-OPRDCNLKSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@@H](C=O)N1CCC(C)(O)CC1	575506825	352437574	/nfs/dbraw/zinc/43/75/74/352437574.db2.gz	BSVXFAKJOBJBCN-QMMMGPOBSA-N	0	0	171.240	0.421	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC(C)(C)C1	575506823	352437582	/nfs/dbraw/zinc/43/75/82/352437582.db2.gz	BSHHDQVTQLERIK-RKDXNWHRSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC(C)(C)C1	575506822	352437600	/nfs/dbraw/zinc/43/76/00/352437600.db2.gz	BSHHDQVTQLERIK-IUCAKERBSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@@H]1CCCN([C@H](C)[C@@H](N)C#N)C1	575506826	352437618	/nfs/dbraw/zinc/43/76/18/352437618.db2.gz	BWNWRIDWKSGOBD-BBBLOLIVSA-N	0	0	181.283	0.958	10	30		ACEERN
C=C1CCN(C(N)=O)C1	575506839	352437636	/nfs/dbraw/zinc/43/76/36/352437636.db2.gz	CHFSVYOFYDAMNZ-UHFFFAOYSA-N	0	0	126.159	0.327	10	30		ACEERN
Cn1c(CC=O)cnc1Cl	575506741	352437658	/nfs/dbraw/zinc/43/76/58/352437658.db2.gz	HWVDQMUTVUGMOV-UHFFFAOYSA-N	0	0	158.588	0.815	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC(C)(C)C1	575506821	352437688	/nfs/dbraw/zinc/43/76/88/352437688.db2.gz	BSHHDQVTQLERIK-DTWKUNHWSA-N	0	0	181.283	0.958	10	30		ACEERN
Cc1cnn([C@H](C)[C@@H](N)C#N)c1	575506817	352437729	/nfs/dbraw/zinc/43/77/29/352437729.db2.gz	BRCDVGIJZOXWHO-SFYZADRCSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1cnn([C@H](C)[C@H](N)C#N)c1	575506815	352437735	/nfs/dbraw/zinc/43/77/35/352437735.db2.gz	BRCDVGIJZOXWHO-HTQZYQBOSA-N	0	0	164.212	0.603	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC(C)(C)C1	575506820	352437749	/nfs/dbraw/zinc/43/77/49/352437749.db2.gz	BSHHDQVTQLERIK-BDAKNGLRSA-N	0	0	181.283	0.958	10	30		ACEERN
C[C@H](C=O)N1CCOCC1(C)C	575506813	352437759	/nfs/dbraw/zinc/43/77/59/352437759.db2.gz	BPTOCAARLIRQGL-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
CC(C)N[C@@H](C#N)[C@@H](C)O	575506991	352438133	/nfs/dbraw/zinc/43/81/33/352438133.db2.gz	CVGJKZVJIHXUBE-RQJHMYQMSA-N	0	0	142.202	0.257	10	30		ACEERN
CC(C)N[C@@H](C#N)[C@H](C)O	575506978	352438151	/nfs/dbraw/zinc/43/81/51/352438151.db2.gz	CVGJKZVJIHXUBE-BQBZGAKWSA-N	0	0	142.202	0.257	10	30		ACEERN
CC(C)N[C@H](C#N)[C@@H](C)O	575506990	352438159	/nfs/dbraw/zinc/43/81/59/352438159.db2.gz	CVGJKZVJIHXUBE-RNFRBKRXSA-N	0	0	142.202	0.257	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@@H](CC)C1	575506947	352438163	/nfs/dbraw/zinc/43/81/63/352438163.db2.gz	CTPHJBJGAQZSGI-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C[C@@H](C=O)N1C[C@@H](C)OC[C@@H]1C	575506874	352438194	/nfs/dbraw/zinc/43/81/94/352438194.db2.gz	CKFXCWHMNKYFMN-XHNCKOQMSA-N	0	0	171.240	0.683	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@H](CC)C1	575506938	352438242	/nfs/dbraw/zinc/43/82/42/352438242.db2.gz	CTPHJBJGAQZSGI-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)[C@H](C)CO1	575506873	352438370	/nfs/dbraw/zinc/43/83/70/352438370.db2.gz	CKFXCWHMNKYFMN-IWSPIJDZSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@@H](C=O)N1C[C@@H](C)OC[C@H]1C	575506862	352438379	/nfs/dbraw/zinc/43/83/79/352438379.db2.gz	CKFXCWHMNKYFMN-DJLDLDEBSA-N	0	0	171.240	0.683	10	30		ACEERN
C=C1CN(C(=O)N[C@@H]2CCOC2)C1	575506918	352438392	/nfs/dbraw/zinc/43/83/92/352438392.db2.gz	CPZKPIGOEVPFEF-MRVPVSSYSA-N	0	0	182.223	0.357	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@H](CC)C1	575506940	352438404	/nfs/dbraw/zinc/43/84/04/352438404.db2.gz	CTPHJBJGAQZSGI-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CO[C@@H](CC)C1	575506944	352438440	/nfs/dbraw/zinc/43/84/40/352438440.db2.gz	CTPHJBJGAQZSGI-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
CC(C)N[C@H](C#N)[C@H](C)O	575506988	352438462	/nfs/dbraw/zinc/43/84/62/352438462.db2.gz	CVGJKZVJIHXUBE-NKWVEPMBSA-N	0	0	142.202	0.257	10	30		ACEERN
C=C1CN(C(=O)N[C@H]2CCOC2)C1	575506919	352438468	/nfs/dbraw/zinc/43/84/68/352438468.db2.gz	CPZKPIGOEVPFEF-QMMMGPOBSA-N	0	0	182.223	0.357	10	30		ACEERN
C[C@H]1CO[C@H](C)CN1[C@H](C)C=O	575506872	352438573	/nfs/dbraw/zinc/43/85/73/352438573.db2.gz	CKFXCWHMNKYFMN-HRDYMLBCSA-N	0	0	171.240	0.683	10	30		ACEERN
C=C1CCN(c2cncc(N)n2)C1	575506842	352438606	/nfs/dbraw/zinc/43/86/06/352438606.db2.gz	CIVVRIOLRVEJER-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C=C1CCN(c2cc(N)ncn2)C1	575507025	352439495	/nfs/dbraw/zinc/43/94/95/352439495.db2.gz	CYIUYYICCKCGQI-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC2(CC2)C1	575507319	352440598	/nfs/dbraw/zinc/44/05/98/352440598.db2.gz	DJAXERBSKLTLKC-BDAKNGLRSA-N	0	0	179.267	0.712	10	30		ACEERN
CC[C@H]1C[C@](O)(CC=O)CO1	575507368	352440614	/nfs/dbraw/zinc/44/06/14/352440614.db2.gz	DWYYUZCXLQBULH-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
CC[C@@H]1C[C@](O)(CC=O)CO1	575507367	352440628	/nfs/dbraw/zinc/44/06/28/352440628.db2.gz	DWYYUZCXLQBULH-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
C=C1CN(C(=O)NCCC)C1	575507331	352440633	/nfs/dbraw/zinc/44/06/33/352440633.db2.gz	DMACADUBKCIFSL-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC2(CC2)C1	575507321	352440748	/nfs/dbraw/zinc/44/07/48/352440748.db2.gz	DJAXERBSKLTLKC-IUCAKERBSA-N	0	0	179.267	0.712	10	30		ACEERN
C[C@H](O)[C@H](C#N)NC1CC1	575507316	352440852	/nfs/dbraw/zinc/44/08/52/352440852.db2.gz	DIDXZDPZTRQRTC-FSPLSTOPSA-N	0	0	140.186	0.011	10	30		ACEERN
C[C@H](O)[C@@H](C#N)NC1CC1	575507315	352440856	/nfs/dbraw/zinc/44/08/56/352440856.db2.gz	DIDXZDPZTRQRTC-CAHLUQPWSA-N	0	0	140.186	0.011	10	30		ACEERN
CC(C)N(C)[C@@H](C)[C@H](N)C#N	575507324	352440886	/nfs/dbraw/zinc/44/08/86/352440886.db2.gz	DKGLTOKJQNPQAB-JGVFFNPUSA-N	0	0	155.245	0.566	10	30		ACEERN
CC[C@H]1C[C@@](O)(CC=O)CO1	575507370	352440979	/nfs/dbraw/zinc/44/09/79/352440979.db2.gz	DWYYUZCXLQBULH-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
CC(C)N(C)[C@H](C)[C@@H](N)C#N	575507325	352440990	/nfs/dbraw/zinc/44/09/90/352440990.db2.gz	DKGLTOKJQNPQAB-SFYZADRCSA-N	0	0	155.245	0.566	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC2(CC2)C1	575507320	352441039	/nfs/dbraw/zinc/44/10/39/352441039.db2.gz	DJAXERBSKLTLKC-DTWKUNHWSA-N	0	0	179.267	0.712	10	30		ACEERN
CC[C@@H]1C[C@@](O)(CC=O)CO1	575507369	352441056	/nfs/dbraw/zinc/44/10/56/352441056.db2.gz	DWYYUZCXLQBULH-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC2(CC2)C1	575507322	352441092	/nfs/dbraw/zinc/44/10/92/352441092.db2.gz	DJAXERBSKLTLKC-RKDXNWHRSA-N	0	0	179.267	0.712	10	30		ACEERN
C[C@@H](O)[C@H](C#N)NC1CC1	575507318	352441133	/nfs/dbraw/zinc/44/11/33/352441133.db2.gz	DIDXZDPZTRQRTC-VDTYLAMSSA-N	0	0	140.186	0.011	10	30		ACEERN
CC(C)N(C)[C@H](C)[C@H](N)C#N	575507323	352441136	/nfs/dbraw/zinc/44/11/36/352441136.db2.gz	DKGLTOKJQNPQAB-HTQZYQBOSA-N	0	0	155.245	0.566	10	30		ACEERN
C[C@@H](O)[C@@H](C#N)NC1CC1	575507317	352441150	/nfs/dbraw/zinc/44/11/50/352441150.db2.gz	DIDXZDPZTRQRTC-IYSWYEEDSA-N	0	0	140.186	0.011	10	30		ACEERN
CC(C)N(C)[C@@H](C)[C@@H](N)C#N	575507326	352441160	/nfs/dbraw/zinc/44/11/60/352441160.db2.gz	DKGLTOKJQNPQAB-YUMQZZPRSA-N	0	0	155.245	0.566	10	30		ACEERN
Cc1nccn1[C@@H](C)[C@H](N)C#N	575507445	352441467	/nfs/dbraw/zinc/44/14/67/352441467.db2.gz	FXEAYXFRRBUTMW-POYBYMJQSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1nccn1[C@H](C)[C@H](N)C#N	575507440	352441509	/nfs/dbraw/zinc/44/15/09/352441509.db2.gz	FXEAYXFRRBUTMW-HTRCEHHLSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1nccn1[C@@H](C)[C@@H](N)C#N	575507470	352441630	/nfs/dbraw/zinc/44/16/30/352441630.db2.gz	FXEAYXFRRBUTMW-XPUUQOCRSA-N	0	0	164.212	0.603	10	30		ACEERN
Cc1nccn1[C@H](C)[C@@H](N)C#N	575507468	352441641	/nfs/dbraw/zinc/44/16/41/352441641.db2.gz	FXEAYXFRRBUTMW-SVRRBLITSA-N	0	0	164.212	0.603	10	30		ACEERN
C[C@H](C=O)N1CC(C)(C)C1	575507805	352444050	/nfs/dbraw/zinc/44/40/50/352444050.db2.gz	GDWSPDCOVJPMSY-SSDOTTSWSA-N	0	0	141.214	0.916	10	30		ACEERN
C[C@@H](C=O)N1CC(C)(C)C1	575507837	352443673	/nfs/dbraw/zinc/44/36/73/352443673.db2.gz	GDWSPDCOVJPMSY-ZETCQYMHSA-N	0	0	141.214	0.916	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC[C@H]1C	575508018	352444493	/nfs/dbraw/zinc/44/44/93/352444493.db2.gz	GTGMCDGJHYTFJR-VGMNWLOBSA-N	0	0	167.256	0.710	10	30		ACEERN
C[C@@H]1CCCN1[C@H](C)[C@@H](N)C#N	575508002	352444535	/nfs/dbraw/zinc/44/45/35/352444535.db2.gz	GTGMCDGJHYTFJR-HLTSFMKQSA-N	0	0	167.256	0.710	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC[C@H]1C	575508006	352444566	/nfs/dbraw/zinc/44/45/66/352444566.db2.gz	GTGMCDGJHYTFJR-HRDYMLBCSA-N	0	0	167.256	0.710	10	30		ACEERN
C[C@@H]1CCCN1[C@H](C)[C@H](N)C#N	575508008	352444736	/nfs/dbraw/zinc/44/47/36/352444736.db2.gz	GTGMCDGJHYTFJR-IWSPIJDZSA-N	0	0	167.256	0.710	10	30		ACEERN
C=C1CN(c2nccnc2N)C1	575508112	352445130	/nfs/dbraw/zinc/44/51/30/352445130.db2.gz	HBTATSCTZPAPPH-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
CCN(C)[C@H](C)[C@H](N)C#N	575508152	352445204	/nfs/dbraw/zinc/44/52/04/352445204.db2.gz	HFTXEAOXNGXGOK-RNFRBKRXSA-N	0	0	141.218	0.177	10	30		ACEERN
CCN(C)[C@@H](C)[C@@H](N)C#N	575508150	352445220	/nfs/dbraw/zinc/44/52/20/352445220.db2.gz	HFTXEAOXNGXGOK-BQBZGAKWSA-N	0	0	141.218	0.177	10	30		ACEERN
CCN(C)[C@@H](C)[C@H](N)C#N	575508151	352445237	/nfs/dbraw/zinc/44/52/37/352445237.db2.gz	HFTXEAOXNGXGOK-NKWVEPMBSA-N	0	0	141.218	0.177	10	30		ACEERN
C[C@@H](C=O)N1CCCOCC1	575508085	352445327	/nfs/dbraw/zinc/44/53/27/352445327.db2.gz	GZGOYRBFSNVWJZ-QMMMGPOBSA-N	0	0	157.213	0.296	10	30		ACEERN
C[C@H](C=O)N1CCCOCC1	575508083	352445361	/nfs/dbraw/zinc/44/53/61/352445361.db2.gz	GZGOYRBFSNVWJZ-MRVPVSSYSA-N	0	0	157.213	0.296	10	30		ACEERN
CCN(C)[C@H](C)[C@@H](N)C#N	575508153	352445416	/nfs/dbraw/zinc/44/54/16/352445416.db2.gz	HFTXEAOXNGXGOK-RQJHMYQMSA-N	0	0	141.218	0.177	10	30		ACEERN
Cc1ncn([C@@H](C)[C@@H](N)C#N)c1C	575508279	352445813	/nfs/dbraw/zinc/44/58/13/352445813.db2.gz	IDRDRLLXVYKGQX-IUCAKERBSA-N	0	0	178.239	0.912	10	30		ACEERN
Cc1ncn([C@@H](C)[C@H](N)C#N)c1C	575508277	352445957	/nfs/dbraw/zinc/44/59/57/352445957.db2.gz	IDRDRLLXVYKGQX-DTWKUNHWSA-N	0	0	178.239	0.912	10	30		ACEERN
Cc1ncn([C@H](C)[C@@H](N)C#N)c1C	575508273	352446053	/nfs/dbraw/zinc/44/60/53/352446053.db2.gz	IDRDRLLXVYKGQX-BDAKNGLRSA-N	0	0	178.239	0.912	10	30		ACEERN
CCS[C@H](C)[C@@H](N)C#N	575508203	352446072	/nfs/dbraw/zinc/44/60/72/352446072.db2.gz	HLXILAVFLGOXIB-RITPCOANSA-N	0	0	144.243	0.979	10	30		ACEERN
CCS[C@H](C)[C@H](N)C#N	575508202	352446093	/nfs/dbraw/zinc/44/60/93/352446093.db2.gz	HLXILAVFLGOXIB-PHDIDXHHSA-N	0	0	144.243	0.979	10	30		ACEERN
CCS[C@@H](C)[C@H](N)C#N	575508200	352446245	/nfs/dbraw/zinc/44/62/45/352446245.db2.gz	HLXILAVFLGOXIB-NTSWFWBYSA-N	0	0	144.243	0.979	10	30		ACEERN
CCS[C@@H](C)[C@@H](N)C#N	575508210	352446277	/nfs/dbraw/zinc/44/62/77/352446277.db2.gz	HLXILAVFLGOXIB-WDSKDSINSA-N	0	0	144.243	0.979	10	30		ACEERN
Cc1ncn([C@H](C)[C@H](N)C#N)c1C	575508281	352446313	/nfs/dbraw/zinc/44/63/13/352446313.db2.gz	IDRDRLLXVYKGQX-RKDXNWHRSA-N	0	0	178.239	0.912	10	30		ACEERN
O=C1C=C(N2CC3(COC3)C2)CC1	575508235	352446355	/nfs/dbraw/zinc/44/63/55/352446355.db2.gz	LFVMEYFWRGCCQL-UHFFFAOYSA-N	0	0	179.219	0.565	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)N(C)C	575508600	352448168	/nfs/dbraw/zinc/44/81/68/352448168.db2.gz	JPHPYRJHITWYOR-RNFRBKRXSA-N	0	0	141.218	0.048	10	30		ACEERN
CN[C@H](C#N)[C@H](C)N(C)C	575508599	352448333	/nfs/dbraw/zinc/44/83/33/352448333.db2.gz	JPHPYRJHITWYOR-NKWVEPMBSA-N	0	0	141.218	0.048	10	30		ACEERN
C#CC(=O)c1cnc(Cl)n1C	575508583	352448352	/nfs/dbraw/zinc/44/83/52/352448352.db2.gz	RETXXLNIVOBPEK-UHFFFAOYSA-N	0	0	168.583	0.889	10	30		ACEERN
C=C1CCN(C(=O)NC)C1	575508561	352448369	/nfs/dbraw/zinc/44/83/69/352448369.db2.gz	JEXKPTBACRWMDD-UHFFFAOYSA-N	0	0	140.186	0.588	10	30		ACEERN
CC[C@H]1C[C@](N)(C#N)CO1	575508566	352448395	/nfs/dbraw/zinc/44/83/95/352448395.db2.gz	JHDRGHPEKSMNHP-BQBZGAKWSA-N	0	0	140.186	0.406	10	30		ACEERN
CN[C@@H](C#N)[C@H](C)N(C)C	575508598	352448412	/nfs/dbraw/zinc/44/84/12/352448412.db2.gz	JPHPYRJHITWYOR-BQBZGAKWSA-N	0	0	141.218	0.048	10	30		ACEERN
CC[C@H]1C[C@@](N)(C#N)CO1	575508567	352448423	/nfs/dbraw/zinc/44/84/23/352448423.db2.gz	JHDRGHPEKSMNHP-NKWVEPMBSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)CCO1	575508554	352448432	/nfs/dbraw/zinc/44/84/32/352448432.db2.gz	JAIFIQBBWPABLJ-HTQZYQBOSA-N	0	0	157.213	0.295	10	30		ACEERN
CC[C@@H]1C[C@](N)(C#N)CO1	575508569	352448447	/nfs/dbraw/zinc/44/84/47/352448447.db2.gz	JHDRGHPEKSMNHP-RQJHMYQMSA-N	0	0	140.186	0.406	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)CCO1	575508555	352448510	/nfs/dbraw/zinc/44/85/10/352448510.db2.gz	JAIFIQBBWPABLJ-SFYZADRCSA-N	0	0	157.213	0.295	10	30		ACEERN
CC[C@@H]1C[C@@](N)(C#N)CO1	575508568	352448520	/nfs/dbraw/zinc/44/85/20/352448520.db2.gz	JHDRGHPEKSMNHP-RNFRBKRXSA-N	0	0	140.186	0.406	10	30		ACEERN
CN[C@@H](C#N)[C@@H](C)N(C)C	575508601	352448588	/nfs/dbraw/zinc/44/85/88/352448588.db2.gz	JPHPYRJHITWYOR-RQJHMYQMSA-N	0	0	141.218	0.048	10	30		ACEERN
C=C1CN(C(=O)NC(C)C)C1	575508711	352449029	/nfs/dbraw/zinc/44/90/29/352449029.db2.gz	KHFBLVKQASIXFV-UHFFFAOYSA-N	0	0	154.213	0.976	10	30		ACEERN
CC1CCN([C@@H](C)[C@@H](N)C#N)CC1	575508715	352449046	/nfs/dbraw/zinc/44/90/46/352449046.db2.gz	KKAIEINQILXJLO-UWVGGRQHSA-N	0	0	181.283	0.958	10	30		ACEERN
CC1CCN([C@@H](C)[C@H](N)C#N)CC1	575508719	352449168	/nfs/dbraw/zinc/44/91/68/352449168.db2.gz	KKAIEINQILXJLO-VHSXEESVSA-N	0	0	181.283	0.958	10	30		ACEERN
CC1CCN([C@H](C)[C@@H](N)C#N)CC1	575508720	352449193	/nfs/dbraw/zinc/44/91/93/352449193.db2.gz	KKAIEINQILXJLO-ZJUUUORDSA-N	0	0	181.283	0.958	10	30		ACEERN
CC1CCN([C@H](C)[C@H](N)C#N)CC1	575508713	352449226	/nfs/dbraw/zinc/44/92/26/352449226.db2.gz	KKAIEINQILXJLO-NXEZZACHSA-N	0	0	181.283	0.958	10	30		ACEERN
C#C[C@@H](NC)c1c(Cl)cnn1C	575508815	352449539	/nfs/dbraw/zinc/44/95/39/352449539.db2.gz	TXVRBZZJUDBCIB-SSDOTTSWSA-N	0	0	183.642	0.967	10	30		ACEERN
C#C[C@H](NC)c1c(Cl)cnn1C	575508816	352449825	/nfs/dbraw/zinc/44/98/25/352449825.db2.gz	TXVRBZZJUDBCIB-ZETCQYMHSA-N	0	0	183.642	0.967	10	30		ACEERN
CN[C@H](C#N)[C@H](C)SC	575508997	352450392	/nfs/dbraw/zinc/45/03/92/352450392.db2.gz	LOVMXJXQHGTPNY-NTSWFWBYSA-N	0	0	144.243	0.849	10	30		ACEERN
Cn1c([C@](C)(O)C=O)cnc1Cl	575508895	352450467	/nfs/dbraw/zinc/45/04/67/352450467.db2.gz	UINTWAYJFKJPPB-SSDOTTSWSA-N	0	0	188.614	0.480	10	30		ACEERN
Cn1c([C@@](C)(O)C=O)cnc1Cl	575508898	352450533	/nfs/dbraw/zinc/45/05/33/352450533.db2.gz	UINTWAYJFKJPPB-ZETCQYMHSA-N	0	0	188.614	0.480	10	30		ACEERN
C=C1CCN(C(=O)NCC)C1	575508960	352450597	/nfs/dbraw/zinc/45/05/97/352450597.db2.gz	KTQTTXRTJMHYKQ-UHFFFAOYSA-N	0	0	154.213	0.978	10	30		ACEERN
CN[C@@H](C#N)[C@@H](C)SC	575509007	352451113	/nfs/dbraw/zinc/45/11/13/352451113.db2.gz	LOVMXJXQHGTPNY-RITPCOANSA-N	0	0	144.243	0.849	10	30		ACEERN
CN[C@@H](C#N)[C@H](C)SC	575509011	352451241	/nfs/dbraw/zinc/45/12/41/352451241.db2.gz	LOVMXJXQHGTPNY-WDSKDSINSA-N	0	0	144.243	0.849	10	30		ACEERN
CN[C@H](C#N)[C@@H](C)SC	575509003	352451481	/nfs/dbraw/zinc/45/14/81/352451481.db2.gz	LOVMXJXQHGTPNY-PHDIDXHHSA-N	0	0	144.243	0.849	10	30		ACEERN
CS[C@H](C)[C@H](N)C#N	575509155	352451731	/nfs/dbraw/zinc/45/17/31/352451731.db2.gz	LZQGPOFHXMMLEG-RFZPGFLSSA-N	0	0	130.216	0.589	10	30		ACEERN
CS[C@H](C)[C@@H](N)C#N	575509156	352451832	/nfs/dbraw/zinc/45/18/32/352451832.db2.gz	LZQGPOFHXMMLEG-UHNVWZDZSA-N	0	0	130.216	0.589	10	30		ACEERN
CC[C@@H]1C[C@](C#N)(NC)CO1	575509175	352451869	/nfs/dbraw/zinc/45/18/69/352451869.db2.gz	MGHIETCRTHZSLO-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CS[C@@H](C)[C@H](N)C#N	575509127	352451940	/nfs/dbraw/zinc/45/19/40/352451940.db2.gz	LZQGPOFHXMMLEG-CRCLSJGQSA-N	0	0	130.216	0.589	10	30		ACEERN
CS[C@@H](C)[C@@H](N)C#N	575509158	352451975	/nfs/dbraw/zinc/45/19/75/352451975.db2.gz	LZQGPOFHXMMLEG-WHFBIAKZSA-N	0	0	130.216	0.589	10	30		ACEERN
CC[C@H]1C[C@@](C#N)(NC)CO1	575509183	352451985	/nfs/dbraw/zinc/45/19/85/352451985.db2.gz	MGHIETCRTHZSLO-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
CC[C@H]1C[C@](C#N)(NC)CO1	575509178	352452031	/nfs/dbraw/zinc/45/20/31/352452031.db2.gz	MGHIETCRTHZSLO-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CC[C@@H]1C[C@@](C#N)(NC)CO1	575509181	352452054	/nfs/dbraw/zinc/45/20/54/352452054.db2.gz	MGHIETCRTHZSLO-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC(F)(F)C1	575509360	352452983	/nfs/dbraw/zinc/45/29/83/352452983.db2.gz	MRUDJDVPILXENQ-BQBZGAKWSA-N	0	0	189.209	0.567	10	30		ACEERN
CC(C)[N@H+](C)[C@H](C)C=O	575509416	352452992	/nfs/dbraw/zinc/45/29/92/352452992.db2.gz	NCIZAHIXTBVVEG-SSDOTTSWSA-N	0	0	129.203	0.914	10	30		ACEERN
CC(C)[N@H+](C)[C@@H](C)C=O	575509417	352453003	/nfs/dbraw/zinc/45/30/03/352453003.db2.gz	NCIZAHIXTBVVEG-ZETCQYMHSA-N	0	0	129.203	0.914	10	30		ACEERN
CC[S@](=O)[C@H](C)C=O	575510606	352461568	/nfs/dbraw/zinc/46/15/68/352461568.db2.gz	HFNKAWBNDOYNOV-XRGYYRRGSA-N	0	0	134.200	0.342	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC(F)(F)C1	575509361	352453068	/nfs/dbraw/zinc/45/30/68/352453068.db2.gz	MRUDJDVPILXENQ-NKWVEPMBSA-N	0	0	189.209	0.567	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC(F)(F)C1	575509362	352453229	/nfs/dbraw/zinc/45/32/29/352453229.db2.gz	MRUDJDVPILXENQ-RNFRBKRXSA-N	0	0	189.209	0.567	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC(F)(F)C1	575509363	352453415	/nfs/dbraw/zinc/45/34/15/352453415.db2.gz	MRUDJDVPILXENQ-RQJHMYQMSA-N	0	0	189.209	0.567	10	30		ACEERN
C[C@H]1CN(C)CCN1[C@H](C)C=O	575509544	352453800	/nfs/dbraw/zinc/45/38/00/352453800.db2.gz	OGSLFYAFBDRRAF-DTWKUNHWSA-N	0	0	170.256	0.210	10	30		ACEERN
C[C@@H](C=O)N1CCN(C)C[C@H]1C	575509542	352453744	/nfs/dbraw/zinc/45/37/44/352453744.db2.gz	OGSLFYAFBDRRAF-BDAKNGLRSA-N	0	0	170.256	0.210	10	30		ACEERN
C=C1CN(c2cc(N)ncn2)C1	575509513	352453970	/nfs/dbraw/zinc/45/39/70/352453970.db2.gz	NYNMAZALTAZFPP-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)CCN1C	575509890	352456637	/nfs/dbraw/zinc/45/66/37/352456637.db2.gz	QMBWFRZVWUMPSQ-RKDXNWHRSA-N	0	0	170.256	0.210	10	30		ACEERN
C=C1CN(c2cncc(N)n2)C1	575509488	352454137	/nfs/dbraw/zinc/45/41/37/352454137.db2.gz	NRTNWQIQVZNZAU-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C#C[C@@H](N)c1c(Cl)cnn1C	575509641	352454416	/nfs/dbraw/zinc/45/44/16/352454416.db2.gz	XUMUHMPPNKQVRV-ZCFIWIBFSA-N	0	0	169.615	0.707	10	30		ACEERN
C#C[C@H](N)c1c(Cl)cnn1C	575509640	352454441	/nfs/dbraw/zinc/45/44/41/352454441.db2.gz	XUMUHMPPNKQVRV-LURJTMIESA-N	0	0	169.615	0.707	10	30		ACEERN
C[C@H]([C@H](N)C#N)N(C)C1CC1	575509929	352457147	/nfs/dbraw/zinc/45/71/47/352457147.db2.gz	REALOLIWQSADKI-HTRCEHHLSA-N	0	0	153.229	0.320	10	30		ACEERN
C[C@H]([C@H](N)C#N)n1ccnc1C#N	575509764	352455129	/nfs/dbraw/zinc/45/51/29/352455129.db2.gz	PGZHSFNOKKLTTR-RNFRBKRXSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCCCC1	575509779	352455218	/nfs/dbraw/zinc/45/52/18/352455218.db2.gz	POXCEWMPVJJQLX-DTWKUNHWSA-N	0	0	167.256	0.712	10	30		ACEERN
Cc1cc(C)n([C@@H](C)[C@H](N)C#N)n1	575509750	352455276	/nfs/dbraw/zinc/45/52/76/352455276.db2.gz	OXENCARQEKPLPO-DTWKUNHWSA-N	0	0	178.239	0.912	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCCCC1	575509778	352455296	/nfs/dbraw/zinc/45/52/96/352455296.db2.gz	POXCEWMPVJJQLX-BDAKNGLRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H](C=O)N1CCN(C)C[C@@H]1C	575509720	352455345	/nfs/dbraw/zinc/45/53/45/352455345.db2.gz	OGSLFYAFBDRRAF-IUCAKERBSA-N	0	0	170.256	0.210	10	30		ACEERN
C[C@H](C=O)N1CCC(O)CC1	575509772	352455383	/nfs/dbraw/zinc/45/53/83/352455383.db2.gz	PKOJQFYRSPKWDA-SSDOTTSWSA-N	0	0	157.213	0.031	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)n1ccnc1C#N	575509762	352455406	/nfs/dbraw/zinc/45/54/06/352455406.db2.gz	PGZHSFNOKKLTTR-BQBZGAKWSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCCCC1	575509781	352455423	/nfs/dbraw/zinc/45/54/23/352455423.db2.gz	POXCEWMPVJJQLX-RKDXNWHRSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H]([C@H](N)C#N)n1ccnc1C#N	575509763	352455432	/nfs/dbraw/zinc/45/54/32/352455432.db2.gz	PGZHSFNOKKLTTR-NKWVEPMBSA-N	0	0	175.195	0.167	10	30		ACEERN
Cc1cc(C)n([C@H](C)[C@@H](N)C#N)n1	575509749	352455466	/nfs/dbraw/zinc/45/54/66/352455466.db2.gz	OXENCARQEKPLPO-BDAKNGLRSA-N	0	0	178.239	0.912	10	30		ACEERN
Cc1cc(C)n([C@@H](C)[C@@H](N)C#N)n1	575509751	352455593	/nfs/dbraw/zinc/45/55/93/352455593.db2.gz	OXENCARQEKPLPO-IUCAKERBSA-N	0	0	178.239	0.912	10	30		ACEERN
C[C@H](C=O)N1CCN(C)C[C@H]1C	575509723	352455626	/nfs/dbraw/zinc/45/56/26/352455626.db2.gz	OGSLFYAFBDRRAF-RKDXNWHRSA-N	0	0	170.256	0.210	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCCCC1	575509780	352455663	/nfs/dbraw/zinc/45/56/63/352455663.db2.gz	POXCEWMPVJJQLX-IUCAKERBSA-N	0	0	167.256	0.712	10	30		ACEERN
C[C@@H](C=O)N1CCC(O)CC1	575509773	352455678	/nfs/dbraw/zinc/45/56/78/352455678.db2.gz	PKOJQFYRSPKWDA-ZETCQYMHSA-N	0	0	157.213	0.031	10	30		ACEERN
C[C@H]([C@@H](N)C#N)n1ccnc1C#N	575509765	352455776	/nfs/dbraw/zinc/45/57/76/352455776.db2.gz	PGZHSFNOKKLTTR-RQJHMYQMSA-N	0	0	175.195	0.167	10	30		ACEERN
Cc1cc(C)n([C@H](C)[C@H](N)C#N)n1	575509752	352455799	/nfs/dbraw/zinc/45/57/99/352455799.db2.gz	OXENCARQEKPLPO-RKDXNWHRSA-N	0	0	178.239	0.912	10	30		ACEERN
C[C@@H](C=O)N1CCN(C)[C@H](C)C1	575509887	352456203	/nfs/dbraw/zinc/45/62/03/352456203.db2.gz	QMBWFRZVWUMPSQ-BDAKNGLRSA-N	0	0	170.256	0.210	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)CCN1C	575509889	352456413	/nfs/dbraw/zinc/45/64/13/352456413.db2.gz	QMBWFRZVWUMPSQ-IUCAKERBSA-N	0	0	170.256	0.210	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)CCN1C	575509888	352456741	/nfs/dbraw/zinc/45/67/41/352456741.db2.gz	QMBWFRZVWUMPSQ-DTWKUNHWSA-N	0	0	170.256	0.210	10	30		ACEERN
CC[C@H]1C[C@](C=O)(OC)CO1	575509956	352457066	/nfs/dbraw/zinc/45/70/66/352457066.db2.gz	RNAYJWOXNPRUDL-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)n1cccn1	575509937	352457074	/nfs/dbraw/zinc/45/70/74/352457074.db2.gz	REWYHDIIVPXNNF-BQBZGAKWSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N(C)C1CC1	575509932	352457076	/nfs/dbraw/zinc/45/70/76/352457076.db2.gz	REALOLIWQSADKI-XPUUQOCRSA-N	0	0	153.229	0.320	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N(C)C1CC1	575509931	352457088	/nfs/dbraw/zinc/45/70/88/352457088.db2.gz	REALOLIWQSADKI-SVRRBLITSA-N	0	0	153.229	0.320	10	30		ACEERN
CC[C@@H]1C[C@](C=O)(OC)CO1	575509955	352457110	/nfs/dbraw/zinc/45/71/10/352457110.db2.gz	RNAYJWOXNPRUDL-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
CC[C@@H]1C[C@@](C=O)(OC)CO1	575509957	352457144	/nfs/dbraw/zinc/45/71/44/352457144.db2.gz	RNAYJWOXNPRUDL-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
C[C@H]([C@@H](N)C#N)n1cccn1	575509940	352457220	/nfs/dbraw/zinc/45/72/20/352457220.db2.gz	REWYHDIIVPXNNF-RQJHMYQMSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)n1ccnc1	575510007	352457238	/nfs/dbraw/zinc/45/72/38/352457238.db2.gz	SIFLZHPPQVQIEO-BQBZGAKWSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@@H]([C@H](N)C#N)n1ccnc1	575510008	352457258	/nfs/dbraw/zinc/45/72/58/352457258.db2.gz	SIFLZHPPQVQIEO-NKWVEPMBSA-N	0	0	150.185	0.295	10	30		ACEERN
CC[C@H]1C[C@@](C=O)(OC)CO1	575509958	352457279	/nfs/dbraw/zinc/45/72/79/352457279.db2.gz	RNAYJWOXNPRUDL-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
C=C1CN(C(=O)NC2CC2)C1	575510016	352457299	/nfs/dbraw/zinc/45/72/99/352457299.db2.gz	SMQPEYXCXXVZGV-UHFFFAOYSA-N	0	0	152.197	0.730	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N(C)C1CC1	575509930	352457303	/nfs/dbraw/zinc/45/73/03/352457303.db2.gz	REALOLIWQSADKI-POYBYMJQSA-N	0	0	153.229	0.320	10	30		ACEERN
C[C@H]([C@H](N)C#N)n1cccn1	575509939	352457322	/nfs/dbraw/zinc/45/73/22/352457322.db2.gz	REWYHDIIVPXNNF-RNFRBKRXSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@H]([C@@H](N)C#N)n1ccnc1	575510010	352457416	/nfs/dbraw/zinc/45/74/16/352457416.db2.gz	SIFLZHPPQVQIEO-RQJHMYQMSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@@H]([C@H](N)C#N)n1cccn1	575509938	352457445	/nfs/dbraw/zinc/45/74/45/352457445.db2.gz	REWYHDIIVPXNNF-NKWVEPMBSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@H]([C@H](N)C#N)n1ccnc1	575510009	352457562	/nfs/dbraw/zinc/45/75/62/352457562.db2.gz	SIFLZHPPQVQIEO-RNFRBKRXSA-N	0	0	150.185	0.295	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)C[C@@H](C)O1	575510110	352457855	/nfs/dbraw/zinc/45/78/55/352457855.db2.gz	VRIRGZHFEGYEFB-IWSPIJDZSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCCC1	575510131	352457910	/nfs/dbraw/zinc/45/79/10/352457910.db2.gz	WKDOCFUGRGHGMC-SFYZADRCSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@H](C=O)N1CCn2ccnc2C1	575510098	352457887	/nfs/dbraw/zinc/45/78/87/352457887.db2.gz	VHFRTBLKNOVXRA-MRVPVSSYSA-N	0	0	179.223	0.286	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1C2CCC1CC2	575510063	352457902	/nfs/dbraw/zinc/45/79/02/352457902.db2.gz	UIPIZLUGYRSQOQ-NFTFJBJSSA-N	0	0	179.267	0.853	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCCC1	575510129	352458002	/nfs/dbraw/zinc/45/80/02/352458002.db2.gz	WKDOCFUGRGHGMC-HTQZYQBOSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)C[C@@H](C)O1	575510111	352458017	/nfs/dbraw/zinc/45/80/17/352458017.db2.gz	VRIRGZHFEGYEFB-XHNCKOQMSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@@H](C=O)N1CCCO[C@H](C)C1	575510101	352458076	/nfs/dbraw/zinc/45/80/76/352458076.db2.gz	VOIDTQMJMAVDOG-DTWKUNHWSA-N	0	0	171.240	0.685	10	30		ACEERN
CC[C@@H]1CC(=NNC(N)=S)CO1	575510072	352458097	/nfs/dbraw/zinc/45/80/97/352458097.db2.gz	UQUYTYRFAWXTIG-ZCFIWIBFSA-N	0	0	187.268	0.375	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1C2CCC1CC2	575510064	352458113	/nfs/dbraw/zinc/45/81/13/352458113.db2.gz	UIPIZLUGYRSQOQ-SEZDTBSWSA-N	0	0	179.267	0.853	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCCC1	575510132	352458123	/nfs/dbraw/zinc/45/81/23/352458123.db2.gz	WKDOCFUGRGHGMC-YUMQZZPRSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@@H](C=O)N1C[C@@H](C)O[C@H](C)C1	575510108	352458149	/nfs/dbraw/zinc/45/81/49/352458149.db2.gz	VRIRGZHFEGYEFB-DJLDLDEBSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)C[C@@H](C)O1	575510109	352458156	/nfs/dbraw/zinc/45/81/56/352458156.db2.gz	VRIRGZHFEGYEFB-HLTSFMKQSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1C2CCC1CC2	575510062	352458191	/nfs/dbraw/zinc/45/81/91/352458191.db2.gz	UIPIZLUGYRSQOQ-AUXWQGHOSA-N	0	0	179.267	0.853	10	30		ACEERN
C=C1CN(c2cnc(N)cn2)C1	575510137	352458227	/nfs/dbraw/zinc/45/82/27/352458227.db2.gz	WQEWURJJQRCXNT-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C[C@@H](C=O)N1CCn2ccnc2C1	575510099	352458246	/nfs/dbraw/zinc/45/82/46/352458246.db2.gz	VHFRTBLKNOVXRA-QMMMGPOBSA-N	0	0	179.223	0.286	10	30		ACEERN
CC[C@H]1CC(=NNC(N)=S)CO1	575510071	352458266	/nfs/dbraw/zinc/45/82/66/352458266.db2.gz	UQUYTYRFAWXTIG-LURJTMIESA-N	0	0	187.268	0.375	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)CCCO1	575510102	352458287	/nfs/dbraw/zinc/45/82/87/352458287.db2.gz	VOIDTQMJMAVDOG-IUCAKERBSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1C2CCC1CC2	575510065	352458311	/nfs/dbraw/zinc/45/83/11/352458311.db2.gz	UIPIZLUGYRSQOQ-WOOKNIGNSA-N	0	0	179.267	0.853	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCCC1	575510130	352458317	/nfs/dbraw/zinc/45/83/17/352458317.db2.gz	WKDOCFUGRGHGMC-JGVFFNPUSA-N	0	0	153.229	0.322	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)CCCO1	575510103	352458328	/nfs/dbraw/zinc/45/83/28/352458328.db2.gz	VOIDTQMJMAVDOG-RKDXNWHRSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)CCCO1	575510100	352458345	/nfs/dbraw/zinc/45/83/45/352458345.db2.gz	VOIDTQMJMAVDOG-BDAKNGLRSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@@H]2C[C@@H]2C1	575510168	352458635	/nfs/dbraw/zinc/45/86/35/352458635.db2.gz	WZDAMDDPOXPCRG-ZYUZMQFOSA-N	0	0	179.267	0.568	10	30		ACEERN
C[C@H](C=O)N1CCO[C@@H]2CCC[C@@H]21	575510189	352458650	/nfs/dbraw/zinc/45/86/50/352458650.db2.gz	XMVLUFLNMLKJAS-KXUCPTDWSA-N	0	0	183.251	0.827	10	30		ACEERN
C[C@H](C=O)N1CCO[C@@H]2CCC[C@H]21	575510190	352458691	/nfs/dbraw/zinc/45/86/91/352458691.db2.gz	XMVLUFLNMLKJAS-OPRDCNLKSA-N	0	0	183.251	0.827	10	30		ACEERN
C[C@@H](C=O)N1CCC1	575510179	352458730	/nfs/dbraw/zinc/45/87/30/352458730.db2.gz	XHDJXUVRSXJTJS-LURJTMIESA-N	0	0	113.160	0.280	10	30		ACEERN
C=C1CCN(c2nccnc2N)C1	575510186	352458762	/nfs/dbraw/zinc/45/87/62/352458762.db2.gz	XMKICRJZXWMTHA-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C[C@H](C=O)N1CCO[C@H]2CCC[C@@H]21	575510191	352458764	/nfs/dbraw/zinc/45/87/64/352458764.db2.gz	XMVLUFLNMLKJAS-UTLUCORTSA-N	0	0	183.251	0.827	10	30		ACEERN
C[C@H](C=O)N1CCC1	575510180	352458817	/nfs/dbraw/zinc/45/88/17/352458817.db2.gz	XHDJXUVRSXJTJS-ZCFIWIBFSA-N	0	0	113.160	0.280	10	30		ACEERN
C[C@H](C=O)N1CCO[C@H]2CCC[C@H]21	575510188	352458827	/nfs/dbraw/zinc/45/88/27/352458827.db2.gz	XMVLUFLNMLKJAS-BBBLOLIVSA-N	0	0	183.251	0.827	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@H]2C[C@H]2C1	575510167	352459157	/nfs/dbraw/zinc/45/91/57/352459157.db2.gz	WZDAMDDPOXPCRG-XFWSIPNHSA-N	0	0	179.267	0.568	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)n1cc(C#N)cn1	575510306	352459429	/nfs/dbraw/zinc/45/94/29/352459429.db2.gz	ZSGVKYOPVUCLJW-XPUUQOCRSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@H](C=O)n1ccnc1C#N	575510366	352459505	/nfs/dbraw/zinc/45/95/05/352459505.db2.gz	BLYDONQXRIRJGW-ZCFIWIBFSA-N	0	0	149.153	0.515	10	30		ACEERN
C[C@@H](C=O)n1ccnc1C#N	575510365	352459548	/nfs/dbraw/zinc/45/95/48/352459548.db2.gz	BLYDONQXRIRJGW-LURJTMIESA-N	0	0	149.153	0.515	10	30		ACEERN
C[C@H](C=O)n1cncn1	575510351	352459697	/nfs/dbraw/zinc/45/96/97/352459697.db2.gz	AXGHDZDCUMLHQG-RXMQYKEDSA-N	0	0	125.131	0.038	10	30		ACEERN
C[C@H]([C@@H](N)C#N)n1cc(C#N)cn1	575510305	352459736	/nfs/dbraw/zinc/45/97/36/352459736.db2.gz	ZSGVKYOPVUCLJW-SVRRBLITSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@@H](C=O)N1CCC(=O)CC1	575510291	352459771	/nfs/dbraw/zinc/45/97/71/352459771.db2.gz	ZOGBERPSIAZIJK-ZETCQYMHSA-N	0	0	155.197	0.239	10	30		ACEERN
C[C@@H]([C@H](N)C#N)n1cc(C#N)cn1	575510304	352459816	/nfs/dbraw/zinc/45/98/16/352459816.db2.gz	ZSGVKYOPVUCLJW-POYBYMJQSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@H]([C@H](N)C#N)n1cc(C#N)cn1	575510303	352459822	/nfs/dbraw/zinc/45/98/22/352459822.db2.gz	ZSGVKYOPVUCLJW-HTRCEHHLSA-N	0	0	175.195	0.167	10	30		ACEERN
C[C@@H](C=O)n1cncn1	575510352	352459855	/nfs/dbraw/zinc/45/98/55/352459855.db2.gz	AXGHDZDCUMLHQG-YFKPBYRVSA-N	0	0	125.131	0.038	10	30		ACEERN
C[C@H](C=O)N1CCC(=O)CC1	575510290	352460039	/nfs/dbraw/zinc/46/00/39/352460039.db2.gz	ZOGBERPSIAZIJK-SSDOTTSWSA-N	0	0	155.197	0.239	10	30		ACEERN
C[C@@H]1OCCN([C@H](C)C=O)[C@H]1C	575510407	352460454	/nfs/dbraw/zinc/46/04/54/352460454.db2.gz	CSPNHYPMMCMHFL-VGMNWLOBSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@H](C=O)N1CCC[S@](=O)CC1	575510394	352460502	/nfs/dbraw/zinc/46/05/02/352460502.db2.gz	CHINNKMIOODFGS-PELKAZGASA-N	0	0	189.280	0.028	10	30		ACEERN
C[C@@H](C=O)N1CCC[S@](=O)CC1	575510397	352460525	/nfs/dbraw/zinc/46/05/25/352460525.db2.gz	CHINNKMIOODFGS-UFBFGSQYSA-N	0	0	189.280	0.028	10	30		ACEERN
C[C@@H]1OCCN([C@@H](C)C=O)[C@H]1C	575510405	352460541	/nfs/dbraw/zinc/46/05/41/352460541.db2.gz	CSPNHYPMMCMHFL-CIUDSAMLSA-N	0	0	171.240	0.683	10	30		ACEERN
C[C@H](C=O)N1CCC[S@@](=O)CC1	575510395	352460550	/nfs/dbraw/zinc/46/05/50/352460550.db2.gz	CHINNKMIOODFGS-PRHODGIISA-N	0	0	189.280	0.028	10	30		ACEERN
C[C@@H]1OCCN([C@@H](C)C=O)[C@@H]1C	575510408	352460643	/nfs/dbraw/zinc/46/06/43/352460643.db2.gz	CSPNHYPMMCMHFL-YIZRAAEISA-N	0	0	171.240	0.683	10	30		ACEERN
Cc1cnn([C@H](C)C=O)c1	575510613	352461172	/nfs/dbraw/zinc/46/11/72/352461172.db2.gz	HJIHZMXWIHXHLQ-SSDOTTSWSA-N	0	0	138.170	0.951	10	30		ACEERN
CC[S@@](=O)[C@@H](C)C=O	575510607	352461332	/nfs/dbraw/zinc/46/13/32/352461332.db2.gz	HFNKAWBNDOYNOV-YLWLKBPMSA-N	0	0	134.200	0.342	10	30		ACEERN
C[C@@H](C=O)N1CCC(F)(F)C1	575510687	352461333	/nfs/dbraw/zinc/46/13/33/352461333.db2.gz	JRPLSQGSYQMPLS-LURJTMIESA-N	0	0	163.167	0.915	10	30		ACEERN
CC[S@@](=O)[C@H](C)C=O	575510604	352461347	/nfs/dbraw/zinc/46/13/47/352461347.db2.gz	HFNKAWBNDOYNOV-SVGQVSJJSA-N	0	0	134.200	0.342	10	30		ACEERN
CC[S@](=O)[C@@H](C)C=O	575510605	352461435	/nfs/dbraw/zinc/46/14/35/352461435.db2.gz	HFNKAWBNDOYNOV-XNCJUZBTSA-N	0	0	134.200	0.342	10	30		ACEERN
CC(C)S(=O)(=O)[C@@H](C)C=O	575510667	352461473	/nfs/dbraw/zinc/46/14/73/352461473.db2.gz	IZUBSKHAEJGEBL-LURJTMIESA-N	0	0	164.226	0.397	10	30		ACEERN
CC(C)S(=O)(=O)[C@H](C)C=O	575510668	352461492	/nfs/dbraw/zinc/46/14/92/352461492.db2.gz	IZUBSKHAEJGEBL-ZCFIWIBFSA-N	0	0	164.226	0.397	10	30		ACEERN
C[C@H](C=O)N1CCC(F)(F)C1	575510688	352461515	/nfs/dbraw/zinc/46/15/15/352461515.db2.gz	JRPLSQGSYQMPLS-ZCFIWIBFSA-N	0	0	163.167	0.915	10	30		ACEERN
Cc1cnn([C@@H](C)C=O)c1	575510614	352461529	/nfs/dbraw/zinc/46/15/29/352461529.db2.gz	HJIHZMXWIHXHLQ-ZETCQYMHSA-N	0	0	138.170	0.951	10	30		ACEERN
C[C@@H](C=O)n1ccnc1	575510744	352461850	/nfs/dbraw/zinc/46/18/50/352461850.db2.gz	LYTKOSPPUZDNJK-LURJTMIESA-N	0	0	124.143	0.643	10	30		ACEERN
Cc1nccn1[C@@H](C)C=O	575510733	352462314	/nfs/dbraw/zinc/46/23/14/352462314.db2.gz	LMRJSIVJYUONBT-LURJTMIESA-N	0	0	138.170	0.951	10	30		ACEERN
Cc1nccn1[C@H](C)C=O	575510734	352462329	/nfs/dbraw/zinc/46/23/29/352462329.db2.gz	LMRJSIVJYUONBT-ZCFIWIBFSA-N	0	0	138.170	0.951	10	30		ACEERN
C[C@H](C#N)[C@@]1(C(=O)[O-])CC[NH2+]C1	575510909	352462417	/nfs/dbraw/zinc/46/24/17/352462417.db2.gz	ATPFWLQXIYLSNB-HTRCEHHLSA-N	0	0	168.196	0.210	10	30		ACEERN
C[C@H](C=O)n1ccnc1	575510745	352462424	/nfs/dbraw/zinc/46/24/24/352462424.db2.gz	LYTKOSPPUZDNJK-ZCFIWIBFSA-N	0	0	124.143	0.643	10	30		ACEERN
C[C@H](C#N)[C@]1(C(=O)[O-])CC[NH2+]C1	575510914	352462916	/nfs/dbraw/zinc/46/29/16/352462916.db2.gz	ATPFWLQXIYLSNB-SVRRBLITSA-N	0	0	168.196	0.210	10	30		ACEERN
C[C@@H](C#N)[C@]1(C(=O)[O-])CC[NH2+]C1	575510916	352462950	/nfs/dbraw/zinc/46/29/50/352462950.db2.gz	ATPFWLQXIYLSNB-XPUUQOCRSA-N	0	0	168.196	0.210	10	30		ACEERN
C[C@@H]1C[NH2+]C[C@@](CC#N)(C(=O)[O-])C1	575510985	352463005	/nfs/dbraw/zinc/46/30/05/352463005.db2.gz	IQRGCMDLCMGOFR-CBAPKCEASA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@@H]1C[NH2+]C[C@](CC#N)(C(=O)[O-])C1	575510986	352463021	/nfs/dbraw/zinc/46/30/21/352463021.db2.gz	IQRGCMDLCMGOFR-IONNQARKSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@H]1C[NH2+]C[C@@](CC#N)(C(=O)[O-])C1	575510983	352463092	/nfs/dbraw/zinc/46/30/92/352463092.db2.gz	IQRGCMDLCMGOFR-APPZFPTMSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@@H](C#N)[C@@]1(C(=O)[O-])CC[NH2+]C1	575510913	352463153	/nfs/dbraw/zinc/46/31/53/352463153.db2.gz	ATPFWLQXIYLSNB-POYBYMJQSA-N	0	0	168.196	0.210	10	30		ACEERN
C[C@H]1C[NH2+]C[C@](CC#N)(C(=O)[O-])C1	575510989	352463165	/nfs/dbraw/zinc/46/31/65/352463165.db2.gz	IQRGCMDLCMGOFR-VXNVDRBHSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@H](C=O)SC1COC1	575511026	352463523	/nfs/dbraw/zinc/46/35/23/352463523.db2.gz	ORBUXMSMCWHPDW-RXMQYKEDSA-N	0	0	146.211	0.706	10	30		ACEERN
C[C@@H](C=O)SC1COC1	575511030	352463568	/nfs/dbraw/zinc/46/35/68/352463568.db2.gz	ORBUXMSMCWHPDW-YFKPBYRVSA-N	0	0	146.211	0.706	10	30		ACEERN
Cc1ccn([C@@H](C)C=O)n1	575511022	352463656	/nfs/dbraw/zinc/46/36/56/352463656.db2.gz	OQYNUDXQDSEUGF-ZETCQYMHSA-N	0	0	138.170	0.951	10	30		ACEERN
COC1(C)CN([C@@H](C)C=O)C1	575511048	352463683	/nfs/dbraw/zinc/46/36/83/352463683.db2.gz	OYDZDZHAFGAJCV-ZETCQYMHSA-N	0	0	157.213	0.295	10	30		ACEERN
COC1(C)CN([C@H](C)C=O)C1	575511042	352463696	/nfs/dbraw/zinc/46/36/96/352463696.db2.gz	OYDZDZHAFGAJCV-SSDOTTSWSA-N	0	0	157.213	0.295	10	30		ACEERN
Cc1ccn([C@H](C)C=O)n1	575511021	352463727	/nfs/dbraw/zinc/46/37/27/352463727.db2.gz	OQYNUDXQDSEUGF-SSDOTTSWSA-N	0	0	138.170	0.951	10	30		ACEERN
C[C@@H](C=O)n1ccnn1	575511186	352464468	/nfs/dbraw/zinc/46/44/68/352464468.db2.gz	QHBXTLUREQLUEK-YFKPBYRVSA-N	0	0	125.131	0.038	10	30		ACEERN
C[C@@H](C#N)C1(C(=O)[O-])CC[NH2+]CC1	575511212	352464503	/nfs/dbraw/zinc/46/45/03/352464503.db2.gz	QATMNSBNXSOHLD-ZETCQYMHSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@H](C=O)n1ccnn1	575511185	352464634	/nfs/dbraw/zinc/46/46/34/352464634.db2.gz	QHBXTLUREQLUEK-RXMQYKEDSA-N	0	0	125.131	0.038	10	30		ACEERN
C[C@H](C#N)C1(C(=O)[O-])CC[NH2+]CC1	575511211	352464727	/nfs/dbraw/zinc/46/47/27/352464727.db2.gz	QATMNSBNXSOHLD-SSDOTTSWSA-N	0	0	182.223	0.600	10	30		ACEERN
C[C@@H](C=O)Sc1nc[nH]n1	575511281	352465063	/nfs/dbraw/zinc/46/50/63/352465063.db2.gz	QNVHBNYSZDDLAL-BYPYZUCNSA-N	0	0	157.198	0.484	10	30		ACEERN
C[C@@H](C=O)N1C[C@@H](C)C(=O)[C@H](C)C1	575511286	352465162	/nfs/dbraw/zinc/46/51/62/352465162.db2.gz	QOTXXSZOTAABIG-HLTSFMKQSA-N	0	0	183.251	0.731	10	30		ACEERN
Cc1nc(C)n([C@H](C)C=O)n1	575511341	352465208	/nfs/dbraw/zinc/46/52/08/352465208.db2.gz	RFANQBFFRWDYTL-RXMQYKEDSA-N	0	0	153.185	0.655	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)C[C@@H](C)C1=O	575511289	352465546	/nfs/dbraw/zinc/46/55/46/352465546.db2.gz	QOTXXSZOTAABIG-YIZRAAEISA-N	0	0	183.251	0.731	10	30		ACEERN
Cc1nc(C)n([C@@H](C)C=O)n1	575511344	352465430	/nfs/dbraw/zinc/46/54/30/352465430.db2.gz	RFANQBFFRWDYTL-YFKPBYRVSA-N	0	0	153.185	0.655	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)C[C@@H](C)C1=O	575511288	352465496	/nfs/dbraw/zinc/46/54/96/352465496.db2.gz	QOTXXSZOTAABIG-IWSPIJDZSA-N	0	0	183.251	0.731	10	30		ACEERN
C[C@H](C=O)Sc1nc[nH]n1	575511283	352465514	/nfs/dbraw/zinc/46/55/14/352465514.db2.gz	QNVHBNYSZDDLAL-SCSAIBSYSA-N	0	0	157.198	0.484	10	30		ACEERN
C[C@H](C=O)n1cc(C#N)cn1	575511276	352465587	/nfs/dbraw/zinc/46/55/87/352465587.db2.gz	QLYPKPJNHDYSNX-ZCFIWIBFSA-N	0	0	149.153	0.515	10	30		ACEERN
C[C@@H](C=O)n1cc(C#N)cn1	575511275	352465598	/nfs/dbraw/zinc/46/55/98/352465598.db2.gz	QLYPKPJNHDYSNX-LURJTMIESA-N	0	0	149.153	0.515	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)C[C@@H](C)C1=O	575511287	352465622	/nfs/dbraw/zinc/46/56/22/352465622.db2.gz	QOTXXSZOTAABIG-HRDYMLBCSA-N	0	0	183.251	0.731	10	30		ACEERN
C[C@@H](C=O)n1cnc(C#N)c1C#N	575511376	352465967	/nfs/dbraw/zinc/46/59/67/352465967.db2.gz	RQKXMTJZYVTNGB-LURJTMIESA-N	0	0	174.163	0.386	10	30		ACEERN
C[C@H](C=O)n1cnc(C#N)c1C#N	575511379	352465978	/nfs/dbraw/zinc/46/59/78/352465978.db2.gz	RQKXMTJZYVTNGB-ZCFIWIBFSA-N	0	0	174.163	0.386	10	30		ACEERN
C[C@H](C=O)Sc1ncnn1C	575511399	352465989	/nfs/dbraw/zinc/46/59/89/352465989.db2.gz	SAULMWHWDQWQEQ-RXMQYKEDSA-N	0	0	171.225	0.495	10	30		ACEERN
Cc1ncsc1[C@H](O)C=O	575511443	352466072	/nfs/dbraw/zinc/46/60/72/352466072.db2.gz	SPMKLHSZUCIULM-RXMQYKEDSA-N	0	0	157.194	0.684	10	30		ACEERN
C[C@@H](C=O)Sc1ncnn1C	575511401	352466177	/nfs/dbraw/zinc/46/61/77/352466177.db2.gz	SAULMWHWDQWQEQ-YFKPBYRVSA-N	0	0	171.225	0.495	10	30		ACEERN
Cc1ncsc1[C@@H](O)C=O	575511444	352466274	/nfs/dbraw/zinc/46/62/74/352466274.db2.gz	SPMKLHSZUCIULM-YFKPBYRVSA-N	0	0	157.194	0.684	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)CCC1=O	575511692	352467629	/nfs/dbraw/zinc/46/76/29/352467629.db2.gz	VTIOUVWGFIQDCJ-HTQZYQBOSA-N	0	0	169.224	0.485	10	30		ACEERN
C[C@@](O)(CC=O)c1cncs1	575511672	352467666	/nfs/dbraw/zinc/46/76/66/352467666.db2.gz	VBWVYIWPPQPMOE-SSDOTTSWSA-N	0	0	171.221	0.940	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)CCC1=O	575511693	352467750	/nfs/dbraw/zinc/46/77/50/352467750.db2.gz	VTIOUVWGFIQDCJ-JGVFFNPUSA-N	0	0	169.224	0.485	10	30		ACEERN
Cc1nc(S[C@@H](C)C=O)n[nH]1	575511648	352467759	/nfs/dbraw/zinc/46/77/59/352467759.db2.gz	UMGXKFLWYLYMPX-BYPYZUCNSA-N	0	0	171.225	0.793	10	30		ACEERN
C[C@](O)(C=O)c1cncs1	575511677	352467777	/nfs/dbraw/zinc/46/77/77/352467777.db2.gz	VHJUDIPCSDLGGC-LURJTMIESA-N	0	0	157.194	0.550	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)CCC1=O	575511695	352467790	/nfs/dbraw/zinc/46/77/90/352467790.db2.gz	VTIOUVWGFIQDCJ-YUMQZZPRSA-N	0	0	169.224	0.485	10	30		ACEERN
C[C@](O)(CC=O)c1cncs1	575511673	352467793	/nfs/dbraw/zinc/46/77/93/352467793.db2.gz	VBWVYIWPPQPMOE-ZETCQYMHSA-N	0	0	171.221	0.940	10	30		ACEERN
O=C[C@H](O)c1cncs1	575511697	352467909	/nfs/dbraw/zinc/46/79/09/352467909.db2.gz	VVTZKKGPESLARF-BYPYZUCNSA-N	0	0	143.167	0.375	10	30		ACEERN
C[C@@H](C=O)N1CCC(=O)[C@H](C)C1	575511694	352467963	/nfs/dbraw/zinc/46/79/63/352467963.db2.gz	VTIOUVWGFIQDCJ-SFYZADRCSA-N	0	0	169.224	0.485	10	30		ACEERN
O=C[C@@H](O)c1cncs1	575511698	352468008	/nfs/dbraw/zinc/46/80/08/352468008.db2.gz	VVTZKKGPESLARF-SCSAIBSYSA-N	0	0	143.167	0.375	10	30		ACEERN
Cc1nc(S[C@H](C)C=O)n[nH]1	575511649	352468018	/nfs/dbraw/zinc/46/80/18/352468018.db2.gz	UMGXKFLWYLYMPX-SCSAIBSYSA-N	0	0	171.225	0.793	10	30		ACEERN
C[C@@](O)(C=O)c1cncs1	575511678	352468150	/nfs/dbraw/zinc/46/81/50/352468150.db2.gz	VHJUDIPCSDLGGC-ZCFIWIBFSA-N	0	0	157.194	0.550	10	30		ACEERN
CC(C)[S@](=O)[C@H](C)C=O	575511858	352469474	/nfs/dbraw/zinc/46/94/74/352469474.db2.gz	XKPUTEVSQVKAOB-MUWHJKNJSA-N	0	0	148.227	0.731	10	30		ACEERN
CC(C)[S@@](=O)[C@@H](C)C=O	575511857	352469493	/nfs/dbraw/zinc/46/94/93/352469493.db2.gz	XKPUTEVSQVKAOB-IMTBSYHQSA-N	0	0	148.227	0.731	10	30		ACEERN
CC(C)[S@](=O)[C@@H](C)C=O	575511859	352469589	/nfs/dbraw/zinc/46/95/89/352469589.db2.gz	XKPUTEVSQVKAOB-RCOVLWMOSA-N	0	0	148.227	0.731	10	30		ACEERN
CC(C)[S@@](=O)[C@H](C)C=O	575511856	352469612	/nfs/dbraw/zinc/46/96/12/352469612.db2.gz	XKPUTEVSQVKAOB-HZGVNTEJSA-N	0	0	148.227	0.731	10	30		ACEERN
C[C@@H](C=O)N1C[C@@H]2CC[C@H](C1)O2	575511980	352470298	/nfs/dbraw/zinc/47/02/98/352470298.db2.gz	YUDUXVWJDJYFQT-XHNCKOQMSA-N	0	0	169.224	0.437	10	30		ACEERN
C[C@H](C=O)N1C[C@@H]2CC[C@H](C1)O2	575511971	352470347	/nfs/dbraw/zinc/47/03/47/352470347.db2.gz	YUDUXVWJDJYFQT-HLTSFMKQSA-N	0	0	169.224	0.437	10	30		ACEERN
O=C[C@@H]1CCCC2(COC2)O1	575512200	352470735	/nfs/dbraw/zinc/47/07/35/352470735.db2.gz	HQQDEJWMDLXJNQ-ZETCQYMHSA-N	0	0	156.181	0.523	10	30		ACEERN
C[C@H]1C[C@](C#N)(NC2CC2)CC[NH2+]1	575512145	352470784	/nfs/dbraw/zinc/47/07/84/352470784.db2.gz	LBMFJMSJCJNGKR-WCBMZHEXSA-N	0	0	179.267	0.773	10	30		ACEERN
C[C@@H]1C[C@@](C#N)(NC2CC2)CC[NH2+]1	575512144	352470978	/nfs/dbraw/zinc/47/09/78/352470978.db2.gz	LBMFJMSJCJNGKR-SCZZXKLOSA-N	0	0	179.267	0.773	10	30		ACEERN
C#CC1(Oc2nccnc2N)CC1	575512174	352470984	/nfs/dbraw/zinc/47/09/84/352470984.db2.gz	GPKFMKODZUNYCD-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
C[C@H]1C[C@@](C#N)(NC2CC2)CC[NH2+]1	575512146	352471003	/nfs/dbraw/zinc/47/10/03/352471003.db2.gz	LBMFJMSJCJNGKR-WPRPVWTQSA-N	0	0	179.267	0.773	10	30		ACEERN
O=C[C@H]1CCCC2(COC2)O1	575512199	352471016	/nfs/dbraw/zinc/47/10/16/352471016.db2.gz	HQQDEJWMDLXJNQ-SSDOTTSWSA-N	0	0	156.181	0.523	10	30		ACEERN
C[C@@H]1C[C@](C#N)(NC2CC2)CC[NH2+]1	575512143	352471111	/nfs/dbraw/zinc/47/11/11/352471111.db2.gz	LBMFJMSJCJNGKR-PSASIEDQSA-N	0	0	179.267	0.773	10	30		ACEERN
C[C@@]1(C=O)CCC2(COC2)O1	575512413	352472361	/nfs/dbraw/zinc/47/23/61/352472361.db2.gz	NGLFUPOYDGUXRF-ZETCQYMHSA-N	0	0	156.181	0.523	10	30		ACEERN
C[C@]1(C=O)CCC2(COC2)O1	575512411	352472372	/nfs/dbraw/zinc/47/23/72/352472372.db2.gz	NGLFUPOYDGUXRF-SSDOTTSWSA-N	0	0	156.181	0.523	10	30		ACEERN
C#CC1(Oc2cc(N)ncn2)CC1	575512368	352472455	/nfs/dbraw/zinc/47/24/55/352472455.db2.gz	LMAJXTCOPXEIFV-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
CCN[C@@]1(C#N)CC[NH2+][C@H](C)C1	575512563	352472907	/nfs/dbraw/zinc/47/29/07/352472907.db2.gz	RAJJJIDFCLUCHU-BDAKNGLRSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CC1(Oc2cnc(N)cn2)CC1	575512509	352473059	/nfs/dbraw/zinc/47/30/59/352473059.db2.gz	PTGUMEFWQMLPLF-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
CCN[C@]1(C#N)CC[NH2+][C@@H](C)C1	575512564	352473160	/nfs/dbraw/zinc/47/31/60/352473160.db2.gz	RAJJJIDFCLUCHU-DTWKUNHWSA-N	0	0	167.256	0.630	10	30		ACEERN
CCN[C@@]1(C#N)CC[NH2+][C@@H](C)C1	575512565	352473205	/nfs/dbraw/zinc/47/32/05/352473205.db2.gz	RAJJJIDFCLUCHU-IUCAKERBSA-N	0	0	167.256	0.630	10	30		ACEERN
C#CC1(Oc2cncc(N)n2)CC1	575512706	352473598	/nfs/dbraw/zinc/47/35/98/352473598.db2.gz	SUUCPGCITRPNTC-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
C[C@@]1(C[C@@H](O)C=O)CC1(F)F	575521272	352515908	/nfs/dbraw/zinc/51/59/08/352515908.db2.gz	ZCHRJENMTYNTFT-PHDIDXHHSA-N	0	0	164.151	0.982	10	30		ACEERN
O=C[C@@H]1CCC2(COC2)O1	575512639	352473637	/nfs/dbraw/zinc/47/36/37/352473637.db2.gz	RSYAJPFFLYXZBX-LURJTMIESA-N	0	0	142.154	0.133	10	30		ACEERN
O=C[C@H]1CCC2(COC2)O1	575512643	352473737	/nfs/dbraw/zinc/47/37/37/352473737.db2.gz	RSYAJPFFLYXZBX-ZCFIWIBFSA-N	0	0	142.154	0.133	10	30		ACEERN
C=CCn1cc(N)c(C)n1	575512720	352473823	/nfs/dbraw/zinc/47/38/23/352473823.db2.gz	TWZFJIFVQVAYBY-UHFFFAOYSA-N	0	0	137.186	0.960	10	30		ACEERN
Cc1c(N)cnn1CC#N	575512895	352475179	/nfs/dbraw/zinc/47/51/79/352475179.db2.gz	XEOOXIRAVXSTIP-UHFFFAOYSA-N	0	0	136.158	0.297	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	575513204	352476696	/nfs/dbraw/zinc/47/66/96/352476696.db2.gz	VLTPTZTXGRWFNX-RNLVFQAGSA-N	0	0	149.193	0.534	10	30		ACEERN
O=C1NCCN1CCCS	575513448	352477771	/nfs/dbraw/zinc/47/77/71/352477771.db2.gz	CAVYCOZDROLBJF-UHFFFAOYSA-N	0	0	160.242	0.332	10	30		ACEERN
C[C@H](CS)CN1CCNC1=O	575513631	352478664	/nfs/dbraw/zinc/47/86/64/352478664.db2.gz	DHADQJOPCLXOCN-LURJTMIESA-N	0	0	174.269	0.578	10	30		ACEERN
C[C@@H](CS)CN1CCNC1=O	575513633	352478604	/nfs/dbraw/zinc/47/86/04/352478604.db2.gz	DHADQJOPCLXOCN-ZCFIWIBFSA-N	0	0	174.269	0.578	10	30		ACEERN
C#CC(=O)NCc1cccc(N)c1	575513745	352479839	/nfs/dbraw/zinc/47/98/39/352479839.db2.gz	GAHCNMMWGWLWEE-UHFFFAOYSA-N	0	0	174.203	0.518	10	30		ACEERN
CNC(N=N)N1CCC(CF)CC1	575513855	352480742	/nfs/dbraw/zinc/48/07/42/352480742.db2.gz	AHCBGHIBYIIOTH-UHFFFAOYSA-N	0	0	188.250	0.117	10	30		ACEERN
C[C@@](N)(C#N)CN1CCC[C@H](F)C1	575514147	352481863	/nfs/dbraw/zinc/48/18/63/352481863.db2.gz	FBRIOYXNOBIUON-DTWKUNHWSA-N	0	0	185.246	0.661	10	30		ACEERN
C[C@](N)(C#N)CN1CCC[C@H](F)C1	575514148	352481948	/nfs/dbraw/zinc/48/19/48/352481948.db2.gz	FBRIOYXNOBIUON-IUCAKERBSA-N	0	0	185.246	0.661	10	30		ACEERN
C[C@@](N)(C#N)CN1CCC[C@@H](F)C1	575514150	352482119	/nfs/dbraw/zinc/48/21/19/352482119.db2.gz	FBRIOYXNOBIUON-RKDXNWHRSA-N	0	0	185.246	0.661	10	30		ACEERN
C[C@](N)(C#N)CN1CCC[C@@H](F)C1	575514145	352482182	/nfs/dbraw/zinc/48/21/82/352482182.db2.gz	FBRIOYXNOBIUON-BDAKNGLRSA-N	0	0	185.246	0.661	10	30		ACEERN
CCN[C@H](C#N)c1cn[nH]c1	575514161	352482559	/nfs/dbraw/zinc/48/25/59/352482559.db2.gz	VDXVNMKNUGCSQT-SSDOTTSWSA-N	0	0	150.185	0.584	10	30		ACEERN
CCN[C@@H](C#N)c1cn[nH]c1	575514163	352482605	/nfs/dbraw/zinc/48/26/05/352482605.db2.gz	VDXVNMKNUGCSQT-ZETCQYMHSA-N	0	0	150.185	0.584	10	30		ACEERN
CN[C@H](C#N)c1cn[nH]c1	575514229	352482793	/nfs/dbraw/zinc/48/27/93/352482793.db2.gz	WXUVREQEUGRHQN-ZCFIWIBFSA-N	0	0	136.158	0.194	10	30		ACEERN
CN[C@@H](C#N)c1cn[nH]c1	575514227	352482938	/nfs/dbraw/zinc/48/29/38/352482938.db2.gz	WXUVREQEUGRHQN-LURJTMIESA-N	0	0	136.158	0.194	10	30		ACEERN
CCNC(N=N)N1CCC(F)CC1	575514556	352484328	/nfs/dbraw/zinc/48/43/28/352484328.db2.gz	IXABEUOMYJIYSS-UHFFFAOYSA-N	0	0	188.250	0.260	10	30		ACEERN
C[C@@H]([C@@H](N)C#N)N1CCC(F)CC1	575514610	352485196	/nfs/dbraw/zinc/48/51/96/352485196.db2.gz	JJKOFYUYHPPRGW-CBAPKCEASA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC(F)CC1	575514607	352485251	/nfs/dbraw/zinc/48/52/51/352485251.db2.gz	JJKOFYUYHPPRGW-APPZFPTMSA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@@H]([C@H](N)C#N)N1CCC(F)CC1	575514614	352485255	/nfs/dbraw/zinc/48/52/55/352485255.db2.gz	JJKOFYUYHPPRGW-IONNQARKSA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC(F)CC1	575514616	352485330	/nfs/dbraw/zinc/48/53/30/352485330.db2.gz	JJKOFYUYHPPRGW-VXNVDRBHSA-N	0	0	185.246	0.660	10	30		ACEERN
N#C[C@@H](N)CN1CCC(F)CC1	575515334	352488024	/nfs/dbraw/zinc/48/80/24/352488024.db2.gz	OCGCWMMUTBBAOV-MRVPVSSYSA-N	0	0	171.219	0.271	10	30		ACEERN
N#C[C@H](N)CN1CCC(F)CC1	575515337	352488029	/nfs/dbraw/zinc/48/80/29/352488029.db2.gz	OCGCWMMUTBBAOV-QMMMGPOBSA-N	0	0	171.219	0.271	10	30		ACEERN
CCNC(N=N)N1CCC[C@H](F)C1	575515558	352489861	/nfs/dbraw/zinc/48/98/61/352489861.db2.gz	QWDHGEMCTZPZAK-ZETCQYMHSA-N	0	0	188.250	0.260	10	30		ACEERN
CCNC(N=N)N1CCC[C@@H](F)C1	575515557	352489891	/nfs/dbraw/zinc/48/98/91/352489891.db2.gz	QWDHGEMCTZPZAK-SSDOTTSWSA-N	0	0	188.250	0.260	10	30		ACEERN
C[C@](N)(C#N)CN1CCC(F)CC1	575516224	352492718	/nfs/dbraw/zinc/49/27/18/352492718.db2.gz	YDLNIKKMRUDEIR-VIFPVBQESA-N	0	0	185.246	0.661	10	30		ACEERN
O=C1NCCN1C/C=C/CS	575516162	352492769	/nfs/dbraw/zinc/49/27/69/352492769.db2.gz	YEOOLBGDUJQNNW-OWOJBTEDSA-N	0	0	172.253	0.498	10	30		ACEERN
C[C@@](N)(C#N)CN1CCC(F)CC1	575516222	352492807	/nfs/dbraw/zinc/49/28/07/352492807.db2.gz	YDLNIKKMRUDEIR-SECBINFHSA-N	0	0	185.246	0.661	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC[C@H](F)C1	575516251	352492832	/nfs/dbraw/zinc/49/28/32/352492832.db2.gz	YTVQHHWCVDMTFG-HRDYMLBCSA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC[C@@H](F)C1	575516250	352492871	/nfs/dbraw/zinc/49/28/71/352492871.db2.gz	YTVQHHWCVDMTFG-HLTSFMKQSA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CCC[C@@H](F)C1	575516252	352493347	/nfs/dbraw/zinc/49/33/47/352493347.db2.gz	YTVQHHWCVDMTFG-IWSPIJDZSA-N	0	0	185.246	0.660	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CCC[C@H](F)C1	575516253	352493632	/nfs/dbraw/zinc/49/36/32/352493632.db2.gz	YTVQHHWCVDMTFG-VGMNWLOBSA-N	0	0	185.246	0.660	10	30		ACEERN
CC(C)NC(N=N)N1CC[C@H](F)C1	575517130	352495586	/nfs/dbraw/zinc/49/55/86/352495586.db2.gz	GAHVQCDGOXZNTM-ZETCQYMHSA-N	0	0	188.250	0.258	10	30		ACEERN
CC(C)NC(N=N)N1CC[C@@H](F)C1	575517129	352495668	/nfs/dbraw/zinc/49/56/68/352495668.db2.gz	GAHVQCDGOXZNTM-SSDOTTSWSA-N	0	0	188.250	0.258	10	30		ACEERN
C[C@H](C=O)N1CC[C@@H](F)C1	575517154	352495880	/nfs/dbraw/zinc/49/58/80/352495880.db2.gz	GPRYVBMHTFLLGZ-RNFRBKRXSA-N	0	0	145.177	0.618	10	30		ACEERN
C[C@H](C=O)N1CC[C@H](F)C1	575517155	352495916	/nfs/dbraw/zinc/49/59/16/352495916.db2.gz	GPRYVBMHTFLLGZ-RQJHMYQMSA-N	0	0	145.177	0.618	10	30		ACEERN
C[C@@H](C=O)N1CC[C@H](F)C1	575517152	352495989	/nfs/dbraw/zinc/49/59/89/352495989.db2.gz	GPRYVBMHTFLLGZ-BQBZGAKWSA-N	0	0	145.177	0.618	10	30		ACEERN
C=CC(=O)C1CCS(=O)(=O)CC1	575517181	352496334	/nfs/dbraw/zinc/49/63/34/352496334.db2.gz	HNLHMRBKGJWYJJ-UHFFFAOYSA-N	0	0	188.248	0.566	10	30		ACEERN
C[C@@H](C=O)N1CC[C@@H](F)C1	575517153	352496368	/nfs/dbraw/zinc/49/63/68/352496368.db2.gz	GPRYVBMHTFLLGZ-NKWVEPMBSA-N	0	0	145.177	0.618	10	30		ACEERN
C#C[C@H](O)c1cc(OC)ccc1N	575517578	352497969	/nfs/dbraw/zinc/49/79/69/352497969.db2.gz	PTVRMCFEXQFKIP-JTQLQIEISA-N	0	0	177.203	0.944	10	30		ACEERN
C#C[C@@H](O)c1cc(OC)ccc1N	575517580	352498126	/nfs/dbraw/zinc/49/81/26/352498126.db2.gz	PTVRMCFEXQFKIP-SNVBAGLBSA-N	0	0	177.203	0.944	10	30		ACEERN
C[C@@H](C(=O)C=CCl)S(C)(=O)=O	575517806	352498442	/nfs/dbraw/zinc/49/84/42/352498442.db2.gz	UYXKAHHSXNUHHT-BHYDHMSTSA-N	0	0	196.655	0.741	10	30		ACEERN
C[C@H](C(=O)C=CCl)S(C)(=O)=O	575517807	352498504	/nfs/dbraw/zinc/49/85/04/352498504.db2.gz	UYXKAHHSXNUHHT-QLSVQJPWSA-N	0	0	196.655	0.741	10	30		ACEERN
O=CCCN1CC[C@H](F)C1	575517897	352499069	/nfs/dbraw/zinc/49/90/69/352499069.db2.gz	NXQUTQOCPABGFR-ZETCQYMHSA-N	0	0	145.177	0.619	10	30		ACEERN
O=CCCN1CC[C@@H](F)C1	575517896	352499096	/nfs/dbraw/zinc/49/90/96/352499096.db2.gz	NXQUTQOCPABGFR-SSDOTTSWSA-N	0	0	145.177	0.619	10	30		ACEERN
C#CC(=O)NCC(=C)CC	575517960	352499743	/nfs/dbraw/zinc/49/97/43/352499743.db2.gz	JGHQBOGZWXVKRC-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
Cn1ncc(C(=O)/C=C/Cl)n1	575518038	352500036	/nfs/dbraw/zinc/50/00/36/352500036.db2.gz	ZUFRBRPJLAUDLC-NSCUHMNNSA-N	0	0	171.587	0.750	10	30		ACEERN
CS(=O)(=O)CC(=O)C=CCl	575517967	352500142	/nfs/dbraw/zinc/50/01/42/352500142.db2.gz	XVZMKDMHQCPNIK-NSCUHMNNSA-N	0	0	182.628	0.353	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@@H](F)C1	575518450	352502212	/nfs/dbraw/zinc/50/22/12/352502212.db2.gz	WRRZCXRJMKFIAU-SFYZADRCSA-N	0	0	171.219	0.271	10	30		ACEERN
C[C@@](N)(C#N)CN1CC[C@@H](F)C1	575518448	352502295	/nfs/dbraw/zinc/50/22/95/352502295.db2.gz	WRRZCXRJMKFIAU-HTQZYQBOSA-N	0	0	171.219	0.271	10	30		ACEERN
C[C@@](N)(C#N)CN1CC[C@H](F)C1	575518449	352502303	/nfs/dbraw/zinc/50/23/03/352502303.db2.gz	WRRZCXRJMKFIAU-JGVFFNPUSA-N	0	0	171.219	0.271	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@H](F)C1	575518451	352502440	/nfs/dbraw/zinc/50/24/40/352502440.db2.gz	WRRZCXRJMKFIAU-YUMQZZPRSA-N	0	0	171.219	0.271	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CC[C@H](F)C1	575518543	352503181	/nfs/dbraw/zinc/50/31/81/352503181.db2.gz	YSOIRLFRJYMMQN-CSMHCCOUSA-N	0	0	171.219	0.270	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1CC[C@@H](F)C1	575518545	352503202	/nfs/dbraw/zinc/50/32/02/352503202.db2.gz	YSOIRLFRJYMMQN-PRJMDXOYSA-N	0	0	171.219	0.270	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@@H](F)C1	575518542	352503389	/nfs/dbraw/zinc/50/33/89/352503389.db2.gz	YSOIRLFRJYMMQN-BWZBUEFSSA-N	0	0	171.219	0.270	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@H](F)C1	575518544	352503416	/nfs/dbraw/zinc/50/34/16/352503416.db2.gz	YSOIRLFRJYMMQN-GJMOJQLCSA-N	0	0	171.219	0.270	10	30		ACEERN
C#CC(=O)NCc1ccc(C)cn1	575518852	352503677	/nfs/dbraw/zinc/50/36/77/352503677.db2.gz	ADOCZXOAUPEGRK-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CC(=O)NCc1csc(=O)[nH]1	575518860	352503705	/nfs/dbraw/zinc/50/37/05/352503705.db2.gz	AKJGQXZSUXQANE-UHFFFAOYSA-N	0	0	182.204	0.098	10	30		ACEERN
C#CC(=O)NC[C@H]1CC[C@@H](C)O1	575518877	352503995	/nfs/dbraw/zinc/50/39/95/352503995.db2.gz	ATTNKKLLQBNHCD-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)NC[C@H]1CC[C@H](C)O1	575518878	352504195	/nfs/dbraw/zinc/50/41/95/352504195.db2.gz	ATTNKKLLQBNHCD-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1csnn1	575518945	352504395	/nfs/dbraw/zinc/50/43/95/352504395.db2.gz	CKQVYPUJOXBQGI-YFKPBYRVSA-N	0	0	181.220	0.349	10	30		ACEERN
C#CC(=O)NCc1conc1C	575518883	352504475	/nfs/dbraw/zinc/50/44/75/352504475.db2.gz	AZXYUZSEZLUQEL-UHFFFAOYSA-N	0	0	164.164	0.232	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC[C@H](C)O1	575518880	352504563	/nfs/dbraw/zinc/50/45/63/352504563.db2.gz	ATTNKKLLQBNHCD-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)NCCC(C)(F)F	575518939	352504625	/nfs/dbraw/zinc/50/46/25/352504625.db2.gz	CGKPRKWSCFESAR-UHFFFAOYSA-N	0	0	161.151	0.781	10	30		ACEERN
C#CC(=O)Nc1sccc1C(N)=O	575518933	352504761	/nfs/dbraw/zinc/50/47/61/352504761.db2.gz	CELLBQAVOAGBGH-UHFFFAOYSA-N	0	0	194.215	0.419	10	30		ACEERN
C#CC(=O)N[C@H](C)c1csnn1	575518944	352504881	/nfs/dbraw/zinc/50/48/81/352504881.db2.gz	CKQVYPUJOXBQGI-RXMQYKEDSA-N	0	0	181.220	0.349	10	30		ACEERN
C#CC(=O)NCc1ccnc(C)c1	575518894	352504898	/nfs/dbraw/zinc/50/48/98/352504898.db2.gz	BKXUSXFMPOFWHO-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC[C@@H](C)O1	575518879	352504908	/nfs/dbraw/zinc/50/49/08/352504908.db2.gz	ATTNKKLLQBNHCD-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)NCc1cc[nH]c(=O)c1	575519134	352505557	/nfs/dbraw/zinc/50/55/57/352505557.db2.gz	GANBICFTYUKUHE-UHFFFAOYSA-N	0	0	176.175	0.037	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@]1(C)CC	575519254	352505986	/nfs/dbraw/zinc/50/59/86/352505986.db2.gz	GQSPPYBAHKEYTB-CBAPKCEASA-N	0	0	151.209	0.924	10	30		ACEERN
C#C[C@H]1CCC[N@@H+]([C@@H](C)C(=O)[O-])C1	575519198	352506074	/nfs/dbraw/zinc/50/60/74/352506074.db2.gz	FHAZAECGLDJERE-IUCAKERBSA-N	0	0	181.235	0.805	10	30		ACEERN
C#C[C@@H]1CCC[N@@H+]([C@@H](C)C(=O)[O-])C1	575519197	352506148	/nfs/dbraw/zinc/50/61/48/352506148.db2.gz	FHAZAECGLDJERE-DTWKUNHWSA-N	0	0	181.235	0.805	10	30		ACEERN
C#C[C@H]1CCC[N@@H+]([C@H](C)C(=O)[O-])C1	575519196	352506200	/nfs/dbraw/zinc/50/62/00/352506200.db2.gz	FHAZAECGLDJERE-BDAKNGLRSA-N	0	0	181.235	0.805	10	30		ACEERN
C#C[C@@H]1CCC[N@@H+]([C@H](C)C(=O)[O-])C1	575519199	352506348	/nfs/dbraw/zinc/50/63/48/352506348.db2.gz	FHAZAECGLDJERE-RKDXNWHRSA-N	0	0	181.235	0.805	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@]1(C)CC	575519252	352506473	/nfs/dbraw/zinc/50/64/73/352506473.db2.gz	GQSPPYBAHKEYTB-APPZFPTMSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@]1(C)CC	575519258	352506533	/nfs/dbraw/zinc/50/65/33/352506533.db2.gz	GQSPPYBAHKEYTB-VXNVDRBHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@H]1C[C@@]1(C)CC	575519256	352506535	/nfs/dbraw/zinc/50/65/35/352506535.db2.gz	GQSPPYBAHKEYTB-IONNQARKSA-N	0	0	151.209	0.924	10	30		ACEERN
C#C[C@H]1CCCN(C(=O)[C@H](C)[NH3+])C1	575519315	352506759	/nfs/dbraw/zinc/50/67/59/352506759.db2.gz	KOZDOESYRKRVIQ-IUCAKERBSA-N	0	0	180.251	0.205	10	30		ACEERN
C#CC(=O)Nc1nc(C(C)=O)cs1	575519344	352506814	/nfs/dbraw/zinc/50/68/14/352506814.db2.gz	INTFJWBTEGLBMH-UHFFFAOYSA-N	0	0	194.215	0.917	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1	575519314	352506925	/nfs/dbraw/zinc/50/69/25/352506925.db2.gz	KOZDOESYRKRVIQ-DTWKUNHWSA-N	0	0	180.251	0.205	10	30		ACEERN
C#C[C@](C)(F)[C@H]1C[NH2+]CCO1	575519308	352506994	/nfs/dbraw/zinc/50/69/94/352506994.db2.gz	IDGTVOZOWURZDL-SFYZADRCSA-N	0	0	157.188	0.336	10	30		ACEERN
C#CC(=O)N[C@H](C)C(C)(F)F	575519302	352507031	/nfs/dbraw/zinc/50/70/31/352507031.db2.gz	IADHZSMOSFZPLG-RXMQYKEDSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(C)(F)F	575519303	352507047	/nfs/dbraw/zinc/50/70/47/352507047.db2.gz	IADHZSMOSFZPLG-YFKPBYRVSA-N	0	0	161.151	0.780	10	30		ACEERN
C#C[C@@](C)(F)[C@H]1C[NH2+]CCO1	575519306	352507087	/nfs/dbraw/zinc/50/70/87/352507087.db2.gz	IDGTVOZOWURZDL-HTQZYQBOSA-N	0	0	157.188	0.336	10	30		ACEERN
C#C[C@@](C)(F)[C@@H]1C[NH2+]CCO1	575519307	352507115	/nfs/dbraw/zinc/50/71/15/352507115.db2.gz	IDGTVOZOWURZDL-JGVFFNPUSA-N	0	0	157.188	0.336	10	30		ACEERN
C#C[C@](C)(F)[C@@H]1C[NH2+]CCO1	575519309	352507195	/nfs/dbraw/zinc/50/71/95/352507195.db2.gz	IDGTVOZOWURZDL-YUMQZZPRSA-N	0	0	157.188	0.336	10	30		ACEERN
C#CC1CCN(C(=O)[C@@H](C)[NH3+])CC1	575519320	352507244	/nfs/dbraw/zinc/50/72/44/352507244.db2.gz	LICJFMHAQJWZQD-MRVPVSSYSA-N	0	0	180.251	0.205	10	30		ACEERN
C#CC(=O)NCC(C)(C)C=C	575519304	352507325	/nfs/dbraw/zinc/50/73/25/352507325.db2.gz	IBFOAKPZVHYCDV-UHFFFAOYSA-N	0	0	151.209	0.948	10	30		ACEERN
C#CC1CCN(C(=O)[C@H](C)[NH3+])CC1	575519322	352507344	/nfs/dbraw/zinc/50/73/44/352507344.db2.gz	LICJFMHAQJWZQD-QMMMGPOBSA-N	0	0	180.251	0.205	10	30		ACEERN
C#C[C@@H]1CCCN(C(=O)NC)C1	575519435	352507480	/nfs/dbraw/zinc/50/74/80/352507480.db2.gz	VMLPJQDAGXZKOA-MRVPVSSYSA-N	0	0	166.224	0.671	10	30		ACEERN
C#CC(=O)NC/C=C/CC	575519484	352507505	/nfs/dbraw/zinc/50/75/05/352507505.db2.gz	JQLPVRJYIZFPJR-AATRIKPKSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CC(=O)NCc1cnccc1C	575519511	352507615	/nfs/dbraw/zinc/50/76/15/352507615.db2.gz	KKXKLORFIWIYFG-UHFFFAOYSA-N	0	0	174.203	0.639	10	30		ACEERN
C#CCC(=O)N[C@H](C)C(F)F	575519538	352507732	/nfs/dbraw/zinc/50/77/32/352507732.db2.gz	MCBWDKGBIRDBCA-RXMQYKEDSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC(=O)N[C@H]1COCC1(C)C	575519493	352507737	/nfs/dbraw/zinc/50/77/37/352507737.db2.gz	JXASZBIYFDLQDF-ZETCQYMHSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCO[C@H]1C	575519543	352507756	/nfs/dbraw/zinc/50/77/56/352507756.db2.gz	MDPAULLIWOSKMD-YUMQZZPRSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](C)[C@@H]1C	575519549	352507817	/nfs/dbraw/zinc/50/78/17/352507817.db2.gz	MJQMEAYTPDDTCW-BIIVOSGPSA-N	0	0	151.209	0.780	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C(F)F	575519539	352507827	/nfs/dbraw/zinc/50/78/27/352507827.db2.gz	MCBWDKGBIRDBCA-YFKPBYRVSA-N	0	0	161.151	0.780	10	30		ACEERN
C#CC(=O)N[C@@H]1COCC1(C)C	575519491	352507845	/nfs/dbraw/zinc/50/78/45/352507845.db2.gz	JXASZBIYFDLQDF-SSDOTTSWSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](C)[C@H]1C	575519552	352507850	/nfs/dbraw/zinc/50/78/50/352507850.db2.gz	MJQMEAYTPDDTCW-XLPZGREQSA-N	0	0	151.209	0.780	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](C)[C@@H]1C	575519551	352507900	/nfs/dbraw/zinc/50/79/00/352507900.db2.gz	MJQMEAYTPDDTCW-GJMOJQLCSA-N	0	0	151.209	0.780	10	30		ACEERN
C#CC(=O)NC[C@H]1CCO[C@H]1C	575519541	352507907	/nfs/dbraw/zinc/50/79/07/352507907.db2.gz	MDPAULLIWOSKMD-JGVFFNPUSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCO[C@@H]1C	575519542	352507917	/nfs/dbraw/zinc/50/79/17/352507917.db2.gz	MDPAULLIWOSKMD-SFYZADRCSA-N	0	0	167.208	0.161	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](C)[C@H]1C	575519550	352507937	/nfs/dbraw/zinc/50/79/37/352507937.db2.gz	MJQMEAYTPDDTCW-BWZBUEFSSA-N	0	0	151.209	0.780	10	30		ACEERN
C#C[C@H](N)c1nnn(C(C)(C)C)n1	575519675	352508286	/nfs/dbraw/zinc/50/82/86/352508286.db2.gz	RBFLOUQGGLZDJK-LURJTMIESA-N	0	0	179.227	0.061	10	30		ACEERN
C#CC(=O)NC1(CC)CC1	575519634	352508357	/nfs/dbraw/zinc/50/83/57/352508357.db2.gz	PLVZGACOUXUGCN-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
C#C[C@@H](N)c1nnn(C(C)(C)C)n1	575519676	352508656	/nfs/dbraw/zinc/50/86/56/352508656.db2.gz	RBFLOUQGGLZDJK-ZCFIWIBFSA-N	0	0	179.227	0.061	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	575519729	352508932	/nfs/dbraw/zinc/50/89/32/352508932.db2.gz	SYDUMEFTCAALJB-BWZBUEFSSA-N	0	0	167.208	0.302	10	30		ACEERN
C#CC(=O)NCc1cnc(C)cn1	575519776	352508988	/nfs/dbraw/zinc/50/89/88/352508988.db2.gz	VCPKGINKZHDUIZ-UHFFFAOYSA-N	0	0	175.191	0.034	10	30		ACEERN
C#CC(=O)N[C@H]1CC12CCOCC2	575519763	352509122	/nfs/dbraw/zinc/50/91/22/352509122.db2.gz	UPVYNYAWHDDRIT-QMMMGPOBSA-N	0	0	179.219	0.305	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](C)O[C@H]1C	575519728	352509170	/nfs/dbraw/zinc/50/91/70/352509170.db2.gz	SYDUMEFTCAALJB-BIIVOSGPSA-N	0	0	167.208	0.302	10	30		ACEERN
C#CC(=O)c1nnn(C(C)(C)C)n1	575519698	352509176	/nfs/dbraw/zinc/50/91/76/352509176.db2.gz	RSTMTQRZMPLVOL-UHFFFAOYSA-N	0	0	178.195	0.244	10	30		ACEERN
C#CC(=O)NCCC(F)F	575519749	352509197	/nfs/dbraw/zinc/50/91/97/352509197.db2.gz	UEFUEMAFXRULLR-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@@H](C)[C@H]1C	575519810	352509206	/nfs/dbraw/zinc/50/92/06/352509206.db2.gz	WLDIBQNXWKMDGT-GJMOJQLCSA-N	0	0	167.208	0.159	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C	575519811	352509251	/nfs/dbraw/zinc/50/92/51/352509251.db2.gz	WLDIBQNXWKMDGT-XLPZGREQSA-N	0	0	167.208	0.159	10	30		ACEERN
C#CC(=O)N[C@@H]1CC12CCOCC2	575519762	352509262	/nfs/dbraw/zinc/50/92/62/352509262.db2.gz	UPVYNYAWHDDRIT-MRVPVSSYSA-N	0	0	179.219	0.305	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	575519731	352509277	/nfs/dbraw/zinc/50/92/77/352509277.db2.gz	SYDUMEFTCAALJB-XLPZGREQSA-N	0	0	167.208	0.302	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@@H]1CC	575519712	352509288	/nfs/dbraw/zinc/50/92/88/352509288.db2.gz	SBOFGJDDYRGHNT-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CC(=O)NC1CC(C)(C)C1	575519707	352509309	/nfs/dbraw/zinc/50/93/09/352509309.db2.gz	RWYPZBUOSRKRHQ-UHFFFAOYSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C	575519808	352509311	/nfs/dbraw/zinc/50/93/11/352509311.db2.gz	WLDIBQNXWKMDGT-BIIVOSGPSA-N	0	0	167.208	0.159	10	30		ACEERN
C#CC(=O)NC[C@@H]1C[C@@H]1CC	575519714	352509314	/nfs/dbraw/zinc/50/93/14/352509314.db2.gz	SBOFGJDDYRGHNT-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CC(=O)NC1(C(F)(F)F)CC1	575519722	352509316	/nfs/dbraw/zinc/50/93/16/352509316.db2.gz	SJAQNCOJTVLWBN-UHFFFAOYSA-N	0	0	177.125	0.831	10	30		ACEERN
C#CC(=O)NC[C@H]1C[C@H]1CC	575519711	352509318	/nfs/dbraw/zinc/50/93/18/352509318.db2.gz	SBOFGJDDYRGHNT-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CC(=O)N[C@@H]1CO[C@H](C)[C@H]1C	575519809	352509320	/nfs/dbraw/zinc/50/93/20/352509320.db2.gz	WLDIBQNXWKMDGT-BWZBUEFSSA-N	0	0	167.208	0.159	10	30		ACEERN
C#CC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	575519730	352509323	/nfs/dbraw/zinc/50/93/23/352509323.db2.gz	SYDUMEFTCAALJB-GJMOJQLCSA-N	0	0	167.208	0.302	10	30		ACEERN
C#CC(=O)NCc1ccc(C)o1	575519855	352509575	/nfs/dbraw/zinc/50/95/75/352509575.db2.gz	XYDHAXJXRGCDLG-UHFFFAOYSA-N	0	0	163.176	0.837	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@H](C)OC1	575519915	352509629	/nfs/dbraw/zinc/50/96/29/352509629.db2.gz	ZLMQNDARZNZGCX-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CC[C@@H](C)OC1	575519914	352509666	/nfs/dbraw/zinc/50/96/66/352509666.db2.gz	ZLMQNDARZNZGCX-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H](C)OC1	575519912	352509693	/nfs/dbraw/zinc/50/96/93/352509693.db2.gz	ZLMQNDARZNZGCX-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H](C)OC1	575519913	352509704	/nfs/dbraw/zinc/50/97/04/352509704.db2.gz	ZLMQNDARZNZGCX-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)NCC1=CCOCC1	575519877	352509895	/nfs/dbraw/zinc/50/98/95/352509895.db2.gz	YOUJOXABIFQKAA-UHFFFAOYSA-N	0	0	165.192	0.083	10	30		ACEERN
C#CC(=O)N[C@@H]1CCOC1(C)C	575519910	352509968	/nfs/dbraw/zinc/50/99/68/352509968.db2.gz	ZLLIPIFSKUQXBH-SSDOTTSWSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CC(=O)N[C@H]1CCOC1(C)C	575519911	352510002	/nfs/dbraw/zinc/51/00/02/352510002.db2.gz	ZLLIPIFSKUQXBH-ZETCQYMHSA-N	0	0	167.208	0.303	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@]12COC[C@@H]1C2	575519988	352510330	/nfs/dbraw/zinc/51/03/30/352510330.db2.gz	BHRZWZQDZFPGPR-FJXKBIBVSA-N	0	0	180.207	0.051	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@]12COC[C@H]1C2	575519989	352510391	/nfs/dbraw/zinc/51/03/91/352510391.db2.gz	BHRZWZQDZFPGPR-ZXFLCMHBSA-N	0	0	180.207	0.051	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@]12COC[C@H]1C2	575520147	352510696	/nfs/dbraw/zinc/51/06/96/352510696.db2.gz	GJVZXAKXACRLNZ-QXFUBDJGSA-N	0	0	179.219	0.161	10	30		ACEERN
O=C(C1=CCCO1)[C@]12COC[C@H]1C2	575520107	352510727	/nfs/dbraw/zinc/51/07/27/352510727.db2.gz	FMBUKYDTAATTJX-GMSGAONNSA-N	0	0	180.203	0.896	10	30		ACEERN
O=C(C1=CCCO1)[C@@]12COC[C@@H]1C2	575520110	352510728	/nfs/dbraw/zinc/51/07/28/352510728.db2.gz	FMBUKYDTAATTJX-XVKPBYJWSA-N	0	0	180.203	0.896	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@]12COC[C@@H]1C2	575520145	352510763	/nfs/dbraw/zinc/51/07/63/352510763.db2.gz	GJVZXAKXACRLNZ-NRPADANISA-N	0	0	179.219	0.161	10	30		ACEERN
C#CCC(=O)[C@@]12COC[C@@H]1C2	575520292	352511301	/nfs/dbraw/zinc/51/13/01/352511301.db2.gz	KBGDYMMPSWVAOI-CBAPKCEASA-N	0	0	150.177	0.615	10	30		ACEERN
C#CCC(=O)[C@]12COC[C@H]1C2	575520294	352511240	/nfs/dbraw/zinc/51/12/40/352511240.db2.gz	KBGDYMMPSWVAOI-VXNVDRBHSA-N	0	0	150.177	0.615	10	30		ACEERN
C#CCNc1ccncc1F	575520216	352511327	/nfs/dbraw/zinc/51/13/27/352511327.db2.gz	HVHDTGOZEDTNPM-UHFFFAOYSA-N	0	0	150.156	0.688	10	30		ACEERN
C[C@H](C#N)C(=O)[C@@]12COC[C@@H]1C2	575520664	352512919	/nfs/dbraw/zinc/51/29/19/352512919.db2.gz	REFHFMLQFVRXGS-FJXKBIBVSA-N	0	0	165.192	0.752	10	30		ACEERN
C[C@H](C#N)C(=O)[C@]12COC[C@H]1C2	575520665	352513194	/nfs/dbraw/zinc/51/31/94/352513194.db2.gz	REFHFMLQFVRXGS-ZXFLCMHBSA-N	0	0	165.192	0.752	10	30		ACEERN
N#C[C@H]1CCN(C(=S)NC2CC2)C1	575520758	352513463	/nfs/dbraw/zinc/51/34/63/352513463.db2.gz	GGEQHXGKGHENDR-SSDOTTSWSA-N	0	0	195.291	0.869	10	30		ACEERN
CN[C@]1(C#N)CN(C)C(C)(C)C1	575520727	352513546	/nfs/dbraw/zinc/51/35/46/352513546.db2.gz	FYVKFYPSHNQIIM-SECBINFHSA-N	0	0	167.256	0.582	10	30		ACEERN
CN[C@@]1(C#N)CN(C)C(C)(C)C1	575520731	352513632	/nfs/dbraw/zinc/51/36/32/352513632.db2.gz	FYVKFYPSHNQIIM-VIFPVBQESA-N	0	0	167.256	0.582	10	30		ACEERN
N#CCNC[C@]12COC[C@H]1C2	575520683	352513711	/nfs/dbraw/zinc/51/37/11/352513711.db2.gz	RQUASXSCPJUMLF-HTQZYQBOSA-N	0	0	152.197	0.136	10	30		ACEERN
N#CCNC[C@@]12COC[C@@H]1C2	575520686	352513733	/nfs/dbraw/zinc/51/37/33/352513733.db2.gz	RQUASXSCPJUMLF-YUMQZZPRSA-N	0	0	152.197	0.136	10	30		ACEERN
C#CC(=O)[C@@]12COC[C@@H]1C2	575520886	352513995	/nfs/dbraw/zinc/51/39/95/352513995.db2.gz	UMEYSNVJZDMFCC-XPUUQOCRSA-N	0	0	136.150	0.225	10	30		ACEERN
CNC(=S)N1CC[C@@H](C#N)C1	575520897	352514102	/nfs/dbraw/zinc/51/41/02/352514102.db2.gz	IRPOBPZUYPIWNP-LURJTMIESA-N	0	0	169.253	0.336	10	30		ACEERN
CNC(=S)N1CC[C@H](C#N)C1	575520898	352514195	/nfs/dbraw/zinc/51/41/95/352514195.db2.gz	IRPOBPZUYPIWNP-ZCFIWIBFSA-N	0	0	169.253	0.336	10	30		ACEERN
C#CC(=O)[C@]12COC[C@H]1C2	575520883	352514384	/nfs/dbraw/zinc/51/43/84/352514384.db2.gz	UMEYSNVJZDMFCC-HTRCEHHLSA-N	0	0	136.150	0.225	10	30		ACEERN
C[C@@]1(C#N)CCN(C(N)=S)C1	575521033	352514634	/nfs/dbraw/zinc/51/46/34/352514634.db2.gz	MJISRPIXIJEWHD-ZETCQYMHSA-N	0	0	169.253	0.466	10	30		ACEERN
C#C[C@H](O)c1cccc(N)c1	575521017	352514693	/nfs/dbraw/zinc/51/46/93/352514693.db2.gz	LVIYGBLLUOITAF-VIFPVBQESA-N	0	0	147.177	0.935	10	30		ACEERN
C[C@]1(C#N)CCN(C(N)=S)C1	575521032	352514714	/nfs/dbraw/zinc/51/47/14/352514714.db2.gz	MJISRPIXIJEWHD-SSDOTTSWSA-N	0	0	169.253	0.466	10	30		ACEERN
CCNC(=S)N1CC[C@H](C#N)C1	575521026	352514857	/nfs/dbraw/zinc/51/48/57/352514857.db2.gz	MGCWAZRQSFWXSE-SSDOTTSWSA-N	0	0	183.280	0.726	10	30		ACEERN
CCNC(=S)N1CC[C@@H](C#N)C1	575521027	352514861	/nfs/dbraw/zinc/51/48/61/352514861.db2.gz	MGCWAZRQSFWXSE-ZETCQYMHSA-N	0	0	183.280	0.726	10	30		ACEERN
C#C[C@@H](O)c1cccc(N)c1	575521016	352514878	/nfs/dbraw/zinc/51/48/78/352514878.db2.gz	LVIYGBLLUOITAF-SECBINFHSA-N	0	0	147.177	0.935	10	30		ACEERN
N#CC1CCN(C(N)=S)CC1	575521186	352515263	/nfs/dbraw/zinc/51/52/63/352515263.db2.gz	PNJBDODARQCIMI-UHFFFAOYSA-N	0	0	169.253	0.466	10	30		ACEERN
O=C(C1=COCC1)[C@]12COC[C@H]1C2	575521202	352515508	/nfs/dbraw/zinc/51/55/08/352515508.db2.gz	YGTIQBDLQJMICC-PSASIEDQSA-N	0	0	180.203	0.896	10	30		ACEERN
C[C@]1(C[C@H](O)C=O)CC1(F)F	575521275	352515901	/nfs/dbraw/zinc/51/59/01/352515901.db2.gz	ZCHRJENMTYNTFT-WDSKDSINSA-N	0	0	164.151	0.982	10	30		ACEERN
O=C(C1=COCC1)[C@@]12COC[C@@H]1C2	575521205	352515932	/nfs/dbraw/zinc/51/59/32/352515932.db2.gz	YGTIQBDLQJMICC-WPRPVWTQSA-N	0	0	180.203	0.896	10	30		ACEERN
C[C@]1(C[C@@H](O)C=O)CC1(F)F	575521273	352515972	/nfs/dbraw/zinc/51/59/72/352515972.db2.gz	ZCHRJENMTYNTFT-RITPCOANSA-N	0	0	164.151	0.982	10	30		ACEERN
C[C@@]1(C[C@H](O)C=O)CC1(F)F	575521271	352515987	/nfs/dbraw/zinc/51/59/87/352515987.db2.gz	ZCHRJENMTYNTFT-NTSWFWBYSA-N	0	0	164.151	0.982	10	30		ACEERN
N#C[C@H]1CCCN(C(N)=S)C1	575521303	352516006	/nfs/dbraw/zinc/51/60/06/352516006.db2.gz	RILLXYGQXOQZBA-ZCFIWIBFSA-N	0	0	169.253	0.466	10	30		ACEERN
N#C[C@@H]1CCCN(C(N)=S)C1	575521300	352516144	/nfs/dbraw/zinc/51/61/44/352516144.db2.gz	RILLXYGQXOQZBA-LURJTMIESA-N	0	0	169.253	0.466	10	30		ACEERN
CNC(=S)N1CC[C@@](C)(C#N)C1	575521291	352516181	/nfs/dbraw/zinc/51/61/81/352516181.db2.gz	RCKHGKRHYXTLSM-QMMMGPOBSA-N	0	0	183.280	0.726	10	30		ACEERN
CNC(=S)N1CC[C@](C)(C#N)C1	575521289	352516184	/nfs/dbraw/zinc/51/61/84/352516184.db2.gz	RCKHGKRHYXTLSM-MRVPVSSYSA-N	0	0	183.280	0.726	10	30		ACEERN
C=CC(=O)[C@@]12COC[C@@H]1C2	575521357	352516486	/nfs/dbraw/zinc/51/64/86/352516486.db2.gz	ZYIQRRWKMZSXBT-XPUUQOCRSA-N	0	0	138.166	0.778	10	30		ACEERN
Cn1cc(C(=O)/C=C/Cl)nn1	575521369	352516555	/nfs/dbraw/zinc/51/65/55/352516555.db2.gz	SVCOUPCBXONZII-NSCUHMNNSA-N	0	0	171.587	0.750	10	30		ACEERN
C=CC(=O)[C@]12COC[C@H]1C2	575521353	352516571	/nfs/dbraw/zinc/51/65/71/352516571.db2.gz	ZYIQRRWKMZSXBT-HTRCEHHLSA-N	0	0	138.166	0.778	10	30		ACEERN
CCN[C@@]1(C#N)CN(C)C(C)(C)C1	575521426	352516590	/nfs/dbraw/zinc/51/65/90/352516590.db2.gz	UTHVWTVKLXIOQA-JTQLQIEISA-N	0	0	181.283	0.972	10	30		ACEERN
CCN[C@]1(C#N)CN(C)C(C)(C)C1	575521427	352516793	/nfs/dbraw/zinc/51/67/93/352516793.db2.gz	UTHVWTVKLXIOQA-SNVBAGLBSA-N	0	0	181.283	0.972	10	30		ACEERN
C=CC(=O)c1cn2cnnc2cn1	575521455	352517313	/nfs/dbraw/zinc/51/73/13/352517313.db2.gz	WCKBNJIIYFXOTK-UHFFFAOYSA-N	0	0	174.163	0.493	10	30		ACEERN
Cn1nnc(C(=O)/C=C/Cl)n1	575521481	352517418	/nfs/dbraw/zinc/51/74/18/352517418.db2.gz	WVSCBIHPKMEMCV-NSCUHMNNSA-N	0	0	172.575	0.145	10	30		ACEERN
O=C[C@@H](O)c1ccc2c(c1)COC2	575521918	352519182	/nfs/dbraw/zinc/51/91/82/352519182.db2.gz	SCXRBJRUCIOFMU-SNVBAGLBSA-N	0	0	178.187	0.949	10	30		ACEERN
O=C[C@H](O)c1ccc2c(c1)COC2	575521917	352519389	/nfs/dbraw/zinc/51/93/89/352519389.db2.gz	SCXRBJRUCIOFMU-JTQLQIEISA-N	0	0	178.187	0.949	10	30		ACEERN
C#CCC(=O)NC1(C)CCOCC1	575521996	352519818	/nfs/dbraw/zinc/51/98/18/352519818.db2.gz	CAIVRZUIZZKHRF-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCC(=O)NC[C@H](C)C#N	575521992	352519835	/nfs/dbraw/zinc/51/98/35/352519835.db2.gz	AUJHDUIHMDMQEI-SSDOTTSWSA-N	0	0	150.181	0.286	10	30		ACEERN
C#CCC(=O)NC[C@@H](C)C#N	575521993	352519859	/nfs/dbraw/zinc/51/98/59/352519859.db2.gz	AUJHDUIHMDMQEI-ZETCQYMHSA-N	0	0	150.181	0.286	10	30		ACEERN
C#CCC(=O)N[C@H]1COCC1(C)C	575522043	352519870	/nfs/dbraw/zinc/51/98/70/352519870.db2.gz	GPEQDKYQYHOMQA-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@H]1C	575522002	352519907	/nfs/dbraw/zinc/51/99/07/352519907.db2.gz	DJROFDIBGCSCPJ-RNFRBKRXSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C1CC1	575521995	352519941	/nfs/dbraw/zinc/51/99/41/352519941.db2.gz	BFVILZSJWARGRL-ZETCQYMHSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)NC1(C)CC1	575522033	352519969	/nfs/dbraw/zinc/51/99/69/352519969.db2.gz	FUMBKFYAQICTAE-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCOC1(C)C	575522011	352519975	/nfs/dbraw/zinc/51/99/75/352519975.db2.gz	DNCZMIPSJCCPAN-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1COC(C)(C)C1	575522031	352520037	/nfs/dbraw/zinc/52/00/37/352520037.db2.gz	FSCGRGYWACKPAE-MRVPVSSYSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CCOC1(C)C	575522013	352520016	/nfs/dbraw/zinc/52/00/16/352520016.db2.gz	DNCZMIPSJCCPAN-QMMMGPOBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H](C)C1CC1	575521994	352520043	/nfs/dbraw/zinc/52/00/43/352520043.db2.gz	BFVILZSJWARGRL-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@@H]1C	575521999	352520044	/nfs/dbraw/zinc/52/00/44/352520044.db2.gz	DJROFDIBGCSCPJ-BQBZGAKWSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@@H]1C	575522000	352520048	/nfs/dbraw/zinc/52/00/48/352520048.db2.gz	DJROFDIBGCSCPJ-NKWVEPMBSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@H]1C	575522003	352520059	/nfs/dbraw/zinc/52/00/59/352520059.db2.gz	DJROFDIBGCSCPJ-RQJHMYQMSA-N	0	0	137.182	0.534	10	30		ACEERN
C#CCC(=O)N[C@@H]1COCC1(C)C	575522040	352520064	/nfs/dbraw/zinc/52/00/64/352520064.db2.gz	GPEQDKYQYHOMQA-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@@H](O)C1	575522127	352520336	/nfs/dbraw/zinc/52/03/36/352520336.db2.gz	QYVPASLZVQSPDI-DTWKUNHWSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCSC1	575522136	352520368	/nfs/dbraw/zinc/52/03/68/352520368.db2.gz	RJARZPPNOFJXBC-SSDOTTSWSA-N	0	0	169.249	0.631	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@H](C)[C@@H]1C	575522059	352520407	/nfs/dbraw/zinc/52/04/07/352520407.db2.gz	JYYKCUKYTTXEBR-DJLDLDEBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	575522115	352520411	/nfs/dbraw/zinc/52/04/11/352520411.db2.gz	PBYNGKOWYPGCOZ-IWSPIJDZSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCC(=O)NCC#CC	575522049	352520433	/nfs/dbraw/zinc/52/04/33/352520433.db2.gz	IZFKGWMUAWWWIH-UHFFFAOYSA-N	0	0	135.166	0.149	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@@H](O)C1	575522130	352520449	/nfs/dbraw/zinc/52/04/49/352520449.db2.gz	QYVPASLZVQSPDI-RKDXNWHRSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@H](C)[C@H]1C	575522063	352520472	/nfs/dbraw/zinc/52/04/72/352520472.db2.gz	JYYKCUKYTTXEBR-IWSPIJDZSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCOC1	575522090	352520476	/nfs/dbraw/zinc/52/04/76/352520476.db2.gz	LUXUVQHDLBPWPY-MRVPVSSYSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	575522107	352520507	/nfs/dbraw/zinc/52/05/07/352520507.db2.gz	PBYNGKOWYPGCOZ-DJLDLDEBSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCC(=O)N[C@@]1(C)CCOC1	575522123	352520521	/nfs/dbraw/zinc/52/05/21/352520521.db2.gz	PTGLJTCPCJMNMP-VIFPVBQESA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	575522113	352520525	/nfs/dbraw/zinc/52/05/25/352520525.db2.gz	PBYNGKOWYPGCOZ-HRDYMLBCSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCC(=O)NCC(F)(F)F	575522047	352520549	/nfs/dbraw/zinc/52/05/49/352520549.db2.gz	HLJUOYUVFNGNPS-UHFFFAOYSA-N	0	0	165.114	0.688	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@@H](C)[C@H]1C	575522061	352520578	/nfs/dbraw/zinc/52/05/78/352520578.db2.gz	JYYKCUKYTTXEBR-HRDYMLBCSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCOCC1	575522106	352520582	/nfs/dbraw/zinc/52/05/82/352520582.db2.gz	OQZLQMVABTVIJX-VIFPVBQESA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	575522144	352520596	/nfs/dbraw/zinc/52/05/96/352520596.db2.gz	RMPPILBTEYQVHS-AYMMMOKOSA-N	0	0	163.220	0.924	10	30		ACEERN
C#CCC(=O)NC[C@@H]1C[C@@H]1C	575522095	352520610	/nfs/dbraw/zinc/52/06/10/352520610.db2.gz	MXASDVPGNTZVCY-YUMQZZPRSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCC(=O)N[C@@H]1CO[C@@H](C)[C@@H]1C	575522065	352520612	/nfs/dbraw/zinc/52/06/12/352520612.db2.gz	JYYKCUKYTTXEBR-XHNCKOQMSA-N	0	0	181.235	0.549	10	30		ACEERN
C#CCC(=O)N[C@H]1CCC[C@H](O)C1	575522128	352520621	/nfs/dbraw/zinc/52/06/21/352520621.db2.gz	QYVPASLZVQSPDI-IUCAKERBSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCCOCC1	575522105	352520628	/nfs/dbraw/zinc/52/06/28/352520628.db2.gz	OQZLQMVABTVIJX-SECBINFHSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCC(=O)N[C@H]1CCSC1	575522143	352520657	/nfs/dbraw/zinc/52/06/57/352520657.db2.gz	RJARZPPNOFJXBC-ZETCQYMHSA-N	0	0	169.249	0.631	10	30		ACEERN
C#CCC(=O)NC[C@@H]1C[C@H]1C	575522094	352520661	/nfs/dbraw/zinc/52/06/61/352520661.db2.gz	MXASDVPGNTZVCY-SFYZADRCSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCC(=O)N[C@]1(C)CCOC1	575522121	352520678	/nfs/dbraw/zinc/52/06/78/352520678.db2.gz	PTGLJTCPCJMNMP-SECBINFHSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCC(=O)NC1CCC1	575522132	352520689	/nfs/dbraw/zinc/52/06/89/352520689.db2.gz	RACVDAKTCSFCRR-UHFFFAOYSA-N	0	0	137.182	0.678	10	30		ACEERN
C#CCC(=O)NCC(F)F	575522120	352520691	/nfs/dbraw/zinc/52/06/91/352520691.db2.gz	PMOMDLUQVKVIJE-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C#CCC(=O)NCCC#N	575522057	352520702	/nfs/dbraw/zinc/52/07/02/352520702.db2.gz	JTRZUQXWJAVQLH-UHFFFAOYSA-N	0	0	136.154	0.040	10	30		ACEERN
C#CCC(=O)N[C@H]1CCCOC1	575522091	352520704	/nfs/dbraw/zinc/52/07/04/352520704.db2.gz	LUXUVQHDLBPWPY-QMMMGPOBSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCC(=O)NC[C@H]1C[C@@H]1C	575522093	352520709	/nfs/dbraw/zinc/52/07/09/352520709.db2.gz	MXASDVPGNTZVCY-JGVFFNPUSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCC(=O)NC[C@H]1C[C@H]1C	575522092	352520711	/nfs/dbraw/zinc/52/07/11/352520711.db2.gz	MXASDVPGNTZVCY-HTQZYQBOSA-N	0	0	151.209	0.782	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@H](C)O[C@H]1C	575522116	352520721	/nfs/dbraw/zinc/52/07/21/352520721.db2.gz	PBYNGKOWYPGCOZ-XHNCKOQMSA-N	0	0	181.235	0.692	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCC[C@H](O)C1	575522126	352520734	/nfs/dbraw/zinc/52/07/34/352520734.db2.gz	QYVPASLZVQSPDI-BDAKNGLRSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CCC(=O)NC1CCS(=O)CC1	575522197	352521177	/nfs/dbraw/zinc/52/11/77/352521177.db2.gz	SIGRZSOWERVCDY-UHFFFAOYSA-N	0	0	199.275	0.037	10	30		ACEERN
C#CCC(=O)N[C@H]1CCO[C@H]1C	575522221	352521219	/nfs/dbraw/zinc/52/12/19/352521219.db2.gz	XHKDOEQPHYMNND-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@@H]1CSC[C@@H]1C	575522178	352521251	/nfs/dbraw/zinc/52/12/51/352521251.db2.gz	RRLAZGWHGSAEEK-JGVFFNPUSA-N	0	0	183.276	0.877	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@H](C)OC1	575522192	352521286	/nfs/dbraw/zinc/52/12/86/352521286.db2.gz	RXCUILYGEFNUSY-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CSC[C@H]1C	575522179	352521291	/nfs/dbraw/zinc/52/12/91/352521291.db2.gz	RRLAZGWHGSAEEK-SFYZADRCSA-N	0	0	183.276	0.877	10	30		ACEERN
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C#CCC(=O)N[C@@]1(C)CCO[C@H]1C	575522201	352521327	/nfs/dbraw/zinc/52/13/27/352521327.db2.gz	SUVABLSIQWGMLB-WPRPVWTQSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@@H](C)OC1	575522193	352521331	/nfs/dbraw/zinc/52/13/31/352521331.db2.gz	RXCUILYGEFNUSY-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@@]1(C)CCO[C@@H]1C	575522199	352521337	/nfs/dbraw/zinc/52/13/37/352521337.db2.gz	SUVABLSIQWGMLB-SCZZXKLOSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@@H]1CSC[C@H]1C	575522174	352521364	/nfs/dbraw/zinc/52/13/64/352521364.db2.gz	RRLAZGWHGSAEEK-HTQZYQBOSA-N	0	0	183.276	0.877	10	30		ACEERN
C#CCC(=O)N[C@]1(C)CCO[C@H]1C	575522200	352521393	/nfs/dbraw/zinc/52/13/93/352521393.db2.gz	SUVABLSIQWGMLB-WCBMZHEXSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@@]1(CC#N)CCNC1=O	575522159	352521389	/nfs/dbraw/zinc/52/13/89/352521389.db2.gz	YUUKQCSDSBVOLI-SSDOTTSWSA-N	0	0	138.170	0.426	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCO[C@@H]1C	575522218	352521403	/nfs/dbraw/zinc/52/14/03/352521403.db2.gz	XHKDOEQPHYMNND-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC1(C)C	575522185	352521407	/nfs/dbraw/zinc/52/14/07/352521407.db2.gz	RVIGKHZXUDHZIO-SSDOTTSWSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@@H](C(N)=O)N1CC[C@](C)(C#N)C1	575522418	352521602	/nfs/dbraw/zinc/52/16/02/352521602.db2.gz	DAJICDUXVJLSLU-IONNQARKSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](C(N)=O)N1CC[C@@](C)(C#N)C1	575522417	352521614	/nfs/dbraw/zinc/52/16/14/352521614.db2.gz	DAJICDUXVJLSLU-CBAPKCEASA-N	0	0	181.239	0.096	10	30		ACEERN
CC(C)NC(=O)N1CC[C@@H](C#N)C1	575522539	352521706	/nfs/dbraw/zinc/52/17/06/352521706.db2.gz	FWWCRYNRSOZKGK-QMMMGPOBSA-N	0	0	181.239	0.950	10	30		ACEERN
C[C@H](C(N)=O)N1CC[C@@](C)(C#N)C1	575522416	352521857	/nfs/dbraw/zinc/52/18/57/352521857.db2.gz	DAJICDUXVJLSLU-APPZFPTMSA-N	0	0	181.239	0.096	10	30		ACEERN
CCNC(=O)N1CC[C@@](C)(C#N)C1	575522524	352521939	/nfs/dbraw/zinc/52/19/39/352521939.db2.gz	FLBLPGNSSJRDCA-VIFPVBQESA-N	0	0	181.239	0.951	10	30		ACEERN
N#C[C@@H]1CCN(C(=O)NC2CC2)C1	575522593	352521971	/nfs/dbraw/zinc/52/19/71/352521971.db2.gz	GNPCWKJGXSGKHR-ZETCQYMHSA-N	0	0	179.223	0.704	10	30		ACEERN
N#C[C@H]1CCN(C(=O)NC2CC2)C1	575522590	352522016	/nfs/dbraw/zinc/52/20/16/352522016.db2.gz	GNPCWKJGXSGKHR-SSDOTTSWSA-N	0	0	179.223	0.704	10	30		ACEERN
C[C@H](C(N)=O)N1CC[C@](C)(C#N)C1	575522419	352522046	/nfs/dbraw/zinc/52/20/46/352522046.db2.gz	DAJICDUXVJLSLU-VXNVDRBHSA-N	0	0	181.239	0.096	10	30		ACEERN
CC(C)NC(=O)N1CC[C@H](C#N)C1	575522537	352522066	/nfs/dbraw/zinc/52/20/66/352522066.db2.gz	FWWCRYNRSOZKGK-MRVPVSSYSA-N	0	0	181.239	0.950	10	30		ACEERN
CCNC(=O)N1CC[C@](C)(C#N)C1	575522522	352522183	/nfs/dbraw/zinc/52/21/83/352522183.db2.gz	FLBLPGNSSJRDCA-SECBINFHSA-N	0	0	181.239	0.951	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](C#N)C1	575522649	352522446	/nfs/dbraw/zinc/52/24/46/352522446.db2.gz	HUWFHDPKCJNJNI-NKWVEPMBSA-N	0	0	168.196	0.305	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@@H](C#N)C1	575522653	352522530	/nfs/dbraw/zinc/52/25/30/352522530.db2.gz	HUWFHDPKCJNJNI-RQJHMYQMSA-N	0	0	168.196	0.305	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](C#N)C1	575522646	352522975	/nfs/dbraw/zinc/52/29/75/352522975.db2.gz	HUWFHDPKCJNJNI-BQBZGAKWSA-N	0	0	168.196	0.305	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](C#N)C1	575522651	352522990	/nfs/dbraw/zinc/52/29/90/352522990.db2.gz	HUWFHDPKCJNJNI-RNFRBKRXSA-N	0	0	168.196	0.305	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C#N)C1	575522847	352523227	/nfs/dbraw/zinc/52/32/27/352523227.db2.gz	JNEGSOMSJIOITO-VXNVDRBHSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@](C)(C#N)C1	575522846	352523280	/nfs/dbraw/zinc/52/32/80/352523280.db2.gz	JNEGSOMSJIOITO-IONNQARKSA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C#N)C1	575522845	352523370	/nfs/dbraw/zinc/52/33/70/352523370.db2.gz	JNEGSOMSJIOITO-CBAPKCEASA-N	0	0	182.223	0.695	10	30		ACEERN
C[C@H](C(=O)[O-])[N@@H+]1CC[C@@](C)(C#N)C1	575522844	352523469	/nfs/dbraw/zinc/52/34/69/352523469.db2.gz	JNEGSOMSJIOITO-APPZFPTMSA-N	0	0	182.223	0.695	10	30		ACEERN
C#CC(=O)NCCC(=C)C	575522773	352523536	/nfs/dbraw/zinc/52/35/36/352523536.db2.gz	LILNYHYMVWTSDU-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CC(=O)N[C@H]1COC2(CCC2)C1	575523078	352523939	/nfs/dbraw/zinc/52/39/39/352523939.db2.gz	FUAAXFLGHXRSEX-MRVPVSSYSA-N	0	0	179.219	0.447	10	30		ACEERN
N#CCN[C@H]1COC2(CCC2)C1	575523064	352524080	/nfs/dbraw/zinc/52/40/80/352524080.db2.gz	FJKOZDDSRFHZGX-MRVPVSSYSA-N	0	0	166.224	0.811	10	30		ACEERN
O=CC[N@H+]1C[C@H]2CC[C@H]2C1	575523076	352524092	/nfs/dbraw/zinc/52/40/92/352524092.db2.gz	FTLHCXUTBOWDJJ-OCAPTIKFSA-N	0	0	139.198	0.527	10	30		ACEERN
C#CC(=O)N[C@@H]1COC2(CCC2)C1	575523079	352524099	/nfs/dbraw/zinc/52/40/99/352524099.db2.gz	FUAAXFLGHXRSEX-QMMMGPOBSA-N	0	0	179.219	0.447	10	30		ACEERN
N#CCN[C@@H]1COC2(CCC2)C1	575523065	352524104	/nfs/dbraw/zinc/52/41/04/352524104.db2.gz	FJKOZDDSRFHZGX-QMMMGPOBSA-N	0	0	166.224	0.811	10	30		ACEERN
CNC(N=N)N(C)[C@H]1CCC1(C)C	575523179	352524645	/nfs/dbraw/zinc/52/46/45/352524645.db2.gz	NNYMBDJTIHPCOO-ZETCQYMHSA-N	0	0	184.287	0.556	10	30		ACEERN
CNC(N=N)N(C)[C@@H]1CCC1(C)C	575523178	352524724	/nfs/dbraw/zinc/52/47/24/352524724.db2.gz	NNYMBDJTIHPCOO-SSDOTTSWSA-N	0	0	184.287	0.556	10	30		ACEERN
CNC(=O)N1CC[C@H](C#N)C1	575523207	352524890	/nfs/dbraw/zinc/52/48/90/352524890.db2.gz	PAADOZRYYYZZLS-ZCFIWIBFSA-N	0	0	153.185	0.171	10	30		ACEERN
CNC(=O)N1CC[C@@H](C#N)C1	575523206	352524904	/nfs/dbraw/zinc/52/49/04/352524904.db2.gz	PAADOZRYYYZZLS-LURJTMIESA-N	0	0	153.185	0.171	10	30		ACEERN
CCNC(=O)N1CC[C@H](C#N)C1	575523193	352524996	/nfs/dbraw/zinc/52/49/96/352524996.db2.gz	OFLAGTNFEAGAGH-SSDOTTSWSA-N	0	0	167.212	0.561	10	30		ACEERN
CCNC(=O)N1CC[C@@H](C#N)C1	575523194	352525087	/nfs/dbraw/zinc/52/50/87/352525087.db2.gz	OFLAGTNFEAGAGH-ZETCQYMHSA-N	0	0	167.212	0.561	10	30		ACEERN
CCNC(N=N)N1C[C@H]2CC[C@H]2C1	575523472	352526006	/nfs/dbraw/zinc/52/60/06/352526006.db2.gz	LANGJPGILONZGN-OCAPTIKFSA-N	0	0	182.271	0.167	10	30		ACEERN
CCNC(N=N)N1C[C@@H]2CC[C@H]2C1	575523473	352526443	/nfs/dbraw/zinc/52/64/43/352526443.db2.gz	LANGJPGILONZGN-YUMQZZPRSA-N	0	0	182.271	0.167	10	30		ACEERN
C[C@]1(C#N)CCN(C(N)=O)C1	575523711	352526927	/nfs/dbraw/zinc/52/69/27/352526927.db2.gz	VWZDMVRACPDWJP-SSDOTTSWSA-N	0	0	153.185	0.301	10	30		ACEERN
CNC(=O)N1CC[C@@](C)(C#N)C1	575523660	352526895	/nfs/dbraw/zinc/52/68/95/352526895.db2.gz	UWJXGTLUZODUOL-QMMMGPOBSA-N	0	0	167.212	0.561	10	30		ACEERN
CNC(=O)N1CC[C@](C)(C#N)C1	575523657	352527018	/nfs/dbraw/zinc/52/70/18/352527018.db2.gz	UWJXGTLUZODUOL-MRVPVSSYSA-N	0	0	167.212	0.561	10	30		ACEERN
C[C@@]1(C#N)CCN(C(N)=O)C1	575523712	352527044	/nfs/dbraw/zinc/52/70/44/352527044.db2.gz	VWZDMVRACPDWJP-ZETCQYMHSA-N	0	0	153.185	0.301	10	30		ACEERN
C[C@@H](C=O)[N@H+]1C[C@H]2CC[C@H]2C1	575523815	352527696	/nfs/dbraw/zinc/52/76/96/352527696.db2.gz	OVJXIHAHNRSBDC-XHNCKOQMSA-N	0	0	153.225	0.916	10	30		ACEERN
C[C@H](C=O)[N@H+]1C[C@H]2CC[C@H]2C1	575523812	352527707	/nfs/dbraw/zinc/52/77/07/352527707.db2.gz	OVJXIHAHNRSBDC-HLTSFMKQSA-N	0	0	153.225	0.916	10	30		ACEERN
CNC(N=N)NC[C@@]1(C)CC1(F)F	575524098	352528029	/nfs/dbraw/zinc/52/80/29/352528029.db2.gz	RDQTXZWGTFGCBD-ZCFIWIBFSA-N	0	0	192.213	0.070	10	30		ACEERN
CNC(N=N)NC[C@]1(C)CC1(F)F	575524097	352528039	/nfs/dbraw/zinc/52/80/39/352528039.db2.gz	RDQTXZWGTFGCBD-LURJTMIESA-N	0	0	192.213	0.070	10	30		ACEERN
C#CC(=O)NC[C@]1(C)CC1(F)F	575524007	352528207	/nfs/dbraw/zinc/52/82/07/352528207.db2.gz	PEVCTMCAQHZNIU-ZETCQYMHSA-N	0	0	173.162	0.781	10	30		ACEERN
N#C[C@H](N)CN1CCCC2(CC2)C1	575523928	352528289	/nfs/dbraw/zinc/52/82/89/352528289.db2.gz	ZJKLEYDXJRAGOW-VIFPVBQESA-N	0	0	179.267	0.713	10	30		ACEERN
N#C[C@@H](N)CN1CCCC2(CC2)C1	575523921	352528304	/nfs/dbraw/zinc/52/83/04/352528304.db2.gz	ZJKLEYDXJRAGOW-SECBINFHSA-N	0	0	179.267	0.713	10	30		ACEERN
C#CC(=O)NC[C@@]1(C)CC1(F)F	575524006	352528410	/nfs/dbraw/zinc/52/84/10/352528410.db2.gz	PEVCTMCAQHZNIU-SSDOTTSWSA-N	0	0	173.162	0.781	10	30		ACEERN
C[C@@H]1CN(C(N)=O)C[C@@H](C)C1=NO	575524201	352528668	/nfs/dbraw/zinc/52/86/68/352528668.db2.gz	BJZLCSGXZWWGHS-PHDIDXHHSA-N	0	0	185.227	0.483	10	30		ACEERN
C[C@H]1CN(C(N)=O)C[C@@H](C)C1=NO	575524200	352528756	/nfs/dbraw/zinc/52/87/56/352528756.db2.gz	BJZLCSGXZWWGHS-OLQVQODUSA-N	0	0	185.227	0.483	10	30		ACEERN
C[C@H]1CN(C(N)=O)C[C@H](C)C1=NO	575524202	352528918	/nfs/dbraw/zinc/52/89/18/352528918.db2.gz	BJZLCSGXZWWGHS-WDSKDSINSA-N	0	0	185.227	0.483	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CCCCO1	575524977	352532585	/nfs/dbraw/zinc/53/25/85/352532585.db2.gz	WWCRDRGFBKCSCX-SFYZADRCSA-N	0	0	154.213	0.667	10	30		ACEERN
CN[C@@H](C#N)[C@H]1CCCCO1	575524974	352532591	/nfs/dbraw/zinc/53/25/91/352532591.db2.gz	WWCRDRGFBKCSCX-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1CN(CC=O)C[C@@H](C)C1=O	575525013	352532610	/nfs/dbraw/zinc/53/26/10/352532610.db2.gz	HPOVBSUGZCSWFD-OCAPTIKFSA-N	0	0	169.224	0.342	10	30		ACEERN
CN[C@H](C#N)[C@H]1CCCCO1	575524973	352532639	/nfs/dbraw/zinc/53/26/39/352532639.db2.gz	WWCRDRGFBKCSCX-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1CN(CC=O)C[C@H](C)C1=O	575525016	352532909	/nfs/dbraw/zinc/53/29/09/352532909.db2.gz	HPOVBSUGZCSWFD-YUMQZZPRSA-N	0	0	169.224	0.342	10	30		ACEERN
C[C@@H]1CN(CC=O)C[C@@H](C)C1=O	575525011	352532926	/nfs/dbraw/zinc/53/29/26/352532926.db2.gz	HPOVBSUGZCSWFD-HTQZYQBOSA-N	0	0	169.224	0.342	10	30		ACEERN
CN[C@@H](C#N)[C@@H]1CCCCO1	575524981	352532980	/nfs/dbraw/zinc/53/29/80/352532980.db2.gz	WWCRDRGFBKCSCX-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1C[C@@H]2CC[C@H]2C1	575525267	352533368	/nfs/dbraw/zinc/53/33/68/352533368.db2.gz	HTZWWSOIEKRYQH-XFWSIPNHSA-N	0	0	179.267	0.568	10	30		ACEERN
C[C@H]([C@@H](N)C#N)N1C[C@H]2CC[C@H]2C1	575525265	352533497	/nfs/dbraw/zinc/53/34/97/352533497.db2.gz	HTZWWSOIEKRYQH-IMSYWVGJSA-N	0	0	179.267	0.568	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1C[C@H]2CC[C@H]2C1	575525263	352533527	/nfs/dbraw/zinc/53/35/27/352533527.db2.gz	HTZWWSOIEKRYQH-DOLQZWNJSA-N	0	0	179.267	0.568	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1C[C@H]2CC[C@@H]2C1	575525270	352533689	/nfs/dbraw/zinc/53/36/89/352533689.db2.gz	HTZWWSOIEKRYQH-ZYUZMQFOSA-N	0	0	179.267	0.568	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@H]1CC	575525397	352534342	/nfs/dbraw/zinc/53/43/42/352534342.db2.gz	JVAUYPYOFMMJGC-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@@H]1C[C@@H]1CC	575525399	352534369	/nfs/dbraw/zinc/53/43/69/352534369.db2.gz	JVAUYPYOFMMJGC-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@](N)(C#N)CN1C[C@@H]2CC[C@H]2C1	575525410	352534395	/nfs/dbraw/zinc/53/43/95/352534395.db2.gz	JYCIJGWNNXDBPT-GUBZILKMSA-N	0	0	179.267	0.569	10	30		ACEERN
C#CCC(=O)NCC1(C)CC1	575525348	352534473	/nfs/dbraw/zinc/53/44/73/352534473.db2.gz	INGIGLMWOGYJDX-UHFFFAOYSA-N	0	0	151.209	0.926	10	30		ACEERN
C[C@@](N)(C#N)CN1C[C@H]2CC[C@H]2C1	575525411	352534590	/nfs/dbraw/zinc/53/45/90/352534590.db2.gz	JYCIJGWNNXDBPT-KXUCPTDWSA-N	0	0	179.267	0.569	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@@H]1CC	575525402	352534611	/nfs/dbraw/zinc/53/46/11/352534611.db2.gz	JVAUYPYOFMMJGC-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@](N)(C#N)CN1C[C@H]2CC[C@H]2C1	575525406	352534654	/nfs/dbraw/zinc/53/46/54/352534654.db2.gz	JYCIJGWNNXDBPT-AEJSXWLSSA-N	0	0	179.267	0.569	10	30		ACEERN
C#CCC(=O)N[C@H]1C[C@H]1CC	575525401	352534674	/nfs/dbraw/zinc/53/46/74/352534674.db2.gz	JVAUYPYOFMMJGC-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
C[C@](N)(C#N)CN1C[C@H]2CC[C@@H]2C1	575525408	352534893	/nfs/dbraw/zinc/53/48/93/352534893.db2.gz	JYCIJGWNNXDBPT-BBBLOLIVSA-N	0	0	179.267	0.569	10	30		ACEERN
C#CCC(=O)NC/C=C/C	575525533	352535606	/nfs/dbraw/zinc/53/56/06/352535606.db2.gz	KRLLPNOTBVJKBL-HWKANZROSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCO[C@H](C)C1	575525606	352536124	/nfs/dbraw/zinc/53/61/24/352536124.db2.gz	LWKNQWVJSZMDIG-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CCO[C@@H](C)C1	575525605	352536145	/nfs/dbraw/zinc/53/61/45/352536145.db2.gz	LWKNQWVJSZMDIG-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
Cc1cc(CCC=O)nn1C	575525558	352536149	/nfs/dbraw/zinc/53/61/49/352536149.db2.gz	LEKOZJQHEZELJU-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
C#CCC(=O)N[C@@H]1CCO[C@@H](C)C1	575525604	352536189	/nfs/dbraw/zinc/53/61/89/352536189.db2.gz	LWKNQWVJSZMDIG-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H]1CCO[C@H](C)C1	575525603	352536282	/nfs/dbraw/zinc/53/62/82/352536282.db2.gz	LWKNQWVJSZMDIG-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCC(=O)N[C@H](C)C=C	575525851	352536810	/nfs/dbraw/zinc/53/68/10/352536810.db2.gz	NVYHVTZRSNJTGN-SSDOTTSWSA-N	0	0	137.182	0.700	10	30		ACEERN
C=C(C)C(=O)[C@H]1CN(C)C[C@H](C)O1	575525824	352536863	/nfs/dbraw/zinc/53/68/63/352536863.db2.gz	NJAAZKCYPYDCJD-DTWKUNHWSA-N	0	0	183.251	0.851	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CN(C)C[C@H](C)O1	575525825	352537210	/nfs/dbraw/zinc/53/72/10/352537210.db2.gz	NJAAZKCYPYDCJD-IUCAKERBSA-N	0	0	183.251	0.851	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C=C	575525853	352537303	/nfs/dbraw/zinc/53/73/03/352537303.db2.gz	NVYHVTZRSNJTGN-ZETCQYMHSA-N	0	0	137.182	0.700	10	30		ACEERN
C=C(C)C(=O)[C@H]1CN(C)C[C@@H](C)O1	575525826	352537336	/nfs/dbraw/zinc/53/73/36/352537336.db2.gz	NJAAZKCYPYDCJD-RKDXNWHRSA-N	0	0	183.251	0.851	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CN(C)C[C@@H](C)O1	575525822	352537352	/nfs/dbraw/zinc/53/73/52/352537352.db2.gz	NJAAZKCYPYDCJD-BDAKNGLRSA-N	0	0	183.251	0.851	10	30		ACEERN
N#C[C@@]1(N)CCc2ncccc2C1	575526011	352538035	/nfs/dbraw/zinc/53/80/35/352538035.db2.gz	ONJMZCMBFPRZMC-SNVBAGLBSA-N	0	0	173.219	0.791	10	30		ACEERN
N#C[C@]1(N)CCc2ncccc2C1	575526010	352538069	/nfs/dbraw/zinc/53/80/69/352538069.db2.gz	ONJMZCMBFPRZMC-JTQLQIEISA-N	0	0	173.219	0.791	10	30		ACEERN
N#C[C@@H](N)CN1C[C@H]2CC[C@H]2C1	575526387	352539312	/nfs/dbraw/zinc/53/93/12/352539312.db2.gz	UHRTWNZYCMHWGL-HRDYMLBCSA-N	0	0	165.240	0.179	10	30		ACEERN
N#C[C@H](N)CN1C[C@H]2CC[C@H]2C1	575526388	352539456	/nfs/dbraw/zinc/53/94/56/352539456.db2.gz	UHRTWNZYCMHWGL-YIZRAAEISA-N	0	0	165.240	0.179	10	30		ACEERN
O=C(CS)NC1(C2CC2)CC1	575526479	352539558	/nfs/dbraw/zinc/53/95/58/352539558.db2.gz	SWSWIMCGJGZQPH-UHFFFAOYSA-N	0	0	171.265	0.975	10	30		ACEERN
N#C[C@H](N)CN1C[C@@H]2CC[C@H]2C1	575526385	352539580	/nfs/dbraw/zinc/53/95/80/352539580.db2.gz	UHRTWNZYCMHWGL-CIUDSAMLSA-N	0	0	165.240	0.179	10	30		ACEERN
N#C[C@H](N)CN1C[C@H]2CC[C@@H]2C1	575526386	352539622	/nfs/dbraw/zinc/53/96/22/352539622.db2.gz	UHRTWNZYCMHWGL-HLTSFMKQSA-N	0	0	165.240	0.179	10	30		ACEERN
C=C(Cl)CN[C@H]1CCNC1=O	575526580	352540056	/nfs/dbraw/zinc/54/00/56/352540056.db2.gz	VEVVIMOQQOGBDA-LURJTMIESA-N	0	0	174.631	0.217	10	30		ACEERN
C#CC(=O)N[C@@H](C)c1cscn1	575526605	352540154	/nfs/dbraw/zinc/54/01/54/352540154.db2.gz	VOKCPAKCJKDFQV-LURJTMIESA-N	0	0	180.232	0.954	10	30		ACEERN
C#CCC(=O)NC1CC(C)C1	575526544	352540169	/nfs/dbraw/zinc/54/01/69/352540169.db2.gz	VECHJZPNIJHERQ-UHFFFAOYSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCN1C[C@H](C)C(=O)[C@@H](C)C1	575526624	352540240	/nfs/dbraw/zinc/54/02/40/352540240.db2.gz	WYWQMQKRMGWREH-IUCAKERBSA-N	0	0	165.236	0.777	10	30		ACEERN
C=C(Cl)CN[C@@H]1CCNC1=O	575526581	352540332	/nfs/dbraw/zinc/54/03/32/352540332.db2.gz	VEVVIMOQQOGBDA-ZCFIWIBFSA-N	0	0	174.631	0.217	10	30		ACEERN
C#CCN1C[C@@H](C)C(=O)[C@H](C)C1	575526625	352540373	/nfs/dbraw/zinc/54/03/73/352540373.db2.gz	WYWQMQKRMGWREH-RKDXNWHRSA-N	0	0	165.236	0.777	10	30		ACEERN
C#CCC(=O)[C@@H]1CN(C)C[C@H](C)O1	575526641	352540593	/nfs/dbraw/zinc/54/05/93/352540593.db2.gz	XHNCWOXBKHGCSF-WPRPVWTQSA-N	0	0	181.235	0.298	10	30		ACEERN
C#CCC(=O)[C@@H]1CN(C)C[C@@H](C)O1	575526639	352540631	/nfs/dbraw/zinc/54/06/31/352540631.db2.gz	XHNCWOXBKHGCSF-SCZZXKLOSA-N	0	0	181.235	0.298	10	30		ACEERN
C#CCC(=O)[C@H]1CN(C)C[C@H](C)O1	575526640	352540651	/nfs/dbraw/zinc/54/06/51/352540651.db2.gz	XHNCWOXBKHGCSF-WCBMZHEXSA-N	0	0	181.235	0.298	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@@H](C)C1=O	575526693	352540952	/nfs/dbraw/zinc/54/09/52/352540952.db2.gz	XWBJHMLFDYGKAR-OCAPTIKFSA-N	0	0	166.224	0.667	10	30		ACEERN
CNC(N=N)N[C@@H](C)c1cscn1	575526660	352541049	/nfs/dbraw/zinc/54/10/49/352541049.db2.gz	VUSAOFRABMRKRA-YFKPBYRVSA-N	0	0	199.283	0.243	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@H](C)C1=O	575526694	352541062	/nfs/dbraw/zinc/54/10/62/352541062.db2.gz	XWBJHMLFDYGKAR-YUMQZZPRSA-N	0	0	166.224	0.667	10	30		ACEERN
C#CC(=O)N[C@H](C)c1cscn1	575526650	352541125	/nfs/dbraw/zinc/54/11/25/352541125.db2.gz	VOKCPAKCJKDFQV-ZCFIWIBFSA-N	0	0	180.232	0.954	10	30		ACEERN
C[C@@H]1CN(CC#N)C[C@@H](C)C1=O	575526691	352541138	/nfs/dbraw/zinc/54/11/38/352541138.db2.gz	XWBJHMLFDYGKAR-HTQZYQBOSA-N	0	0	166.224	0.667	10	30		ACEERN
CNC(N=N)N[C@H](C)c1cscn1	575526659	352541140	/nfs/dbraw/zinc/54/11/40/352541140.db2.gz	VUSAOFRABMRKRA-RXMQYKEDSA-N	0	0	199.283	0.243	10	30		ACEERN
C#CCC(=O)[C@H]1CN(C)C[C@@H](C)O1	575526638	352541164	/nfs/dbraw/zinc/54/11/64/352541164.db2.gz	XHNCWOXBKHGCSF-PSASIEDQSA-N	0	0	181.235	0.298	10	30		ACEERN
CNC(N=N)NC1CC2(CCC2)C1	575526711	352541196	/nfs/dbraw/zinc/54/11/96/352541196.db2.gz	WZHZUPSTFFOUJP-UHFFFAOYSA-N	0	0	182.271	0.358	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@@H]1C	575526823	352541412	/nfs/dbraw/zinc/54/14/12/352541412.db2.gz	ZMFNBWBMRUUWGD-JGVFFNPUSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@@H]1CC[C@H]1C	575526818	352541495	/nfs/dbraw/zinc/54/14/95/352541495.db2.gz	ZMFNBWBMRUUWGD-HTQZYQBOSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@@H]1C	575526829	352541796	/nfs/dbraw/zinc/54/17/96/352541796.db2.gz	ZMFNBWBMRUUWGD-YUMQZZPRSA-N	0	0	151.209	0.924	10	30		ACEERN
C#CCC(=O)N[C@H]1CC[C@H]1C	575526827	352541917	/nfs/dbraw/zinc/54/19/17/352541917.db2.gz	ZMFNBWBMRUUWGD-SFYZADRCSA-N	0	0	151.209	0.924	10	30		ACEERN
CO[C@]1(C)C[C@@H]1NC(=O)CS	575527516	352543901	/nfs/dbraw/zinc/54/39/01/352543901.db2.gz	IREIWPOQXSDDQP-CAHLUQPWSA-N	0	0	175.253	0.210	10	30		ACEERN
CO[C@@]1(C)C[C@@H]1NC(=O)CS	575527518	352543965	/nfs/dbraw/zinc/54/39/65/352543965.db2.gz	IREIWPOQXSDDQP-FSPLSTOPSA-N	0	0	175.253	0.210	10	30		ACEERN
CO[C@]1(C)C[C@H]1NC(=O)CS	575527520	352543999	/nfs/dbraw/zinc/54/39/99/352543999.db2.gz	IREIWPOQXSDDQP-IYSWYEEDSA-N	0	0	175.253	0.210	10	30		ACEERN
CO[C@H](C=O)[C@@H]1CCCCO1	575527734	352544457	/nfs/dbraw/zinc/54/44/57/352544457.db2.gz	AMRQPSMZLWDOMW-JGVFFNPUSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@H](C=O)[C@H]1CCCCO1	575527732	352544504	/nfs/dbraw/zinc/54/45/04/352544504.db2.gz	AMRQPSMZLWDOMW-HTQZYQBOSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@H](C=O)[C@H]1CCCCO1	575527736	352544571	/nfs/dbraw/zinc/54/45/71/352544571.db2.gz	AMRQPSMZLWDOMW-SFYZADRCSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@H](C=O)[C@@H]1CCCCO1	575527737	352544763	/nfs/dbraw/zinc/54/47/63/352544763.db2.gz	AMRQPSMZLWDOMW-YUMQZZPRSA-N	0	0	158.197	0.769	10	30		ACEERN
CO[C@@]1(C)C[C@H]1N[C@H](C)C#N	575527838	352544960	/nfs/dbraw/zinc/54/49/60/352544960.db2.gz	DVVIVSALPBZOSY-PRJMDXOYSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@@]1(C)C[C@H]1N[C@@H](C)C#N	575527843	352544994	/nfs/dbraw/zinc/54/49/94/352544994.db2.gz	DVVIVSALPBZOSY-RNJXMRFFSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@@]1(C)C[C@H]1NCC#N	575528245	352547075	/nfs/dbraw/zinc/54/70/75/352547075.db2.gz	INCKCNRNPBGMOH-RQJHMYQMSA-N	0	0	140.186	0.277	10	30		ACEERN
NC(=S)NN=C[C@H]1CCCCO1	575528586	352548164	/nfs/dbraw/zinc/54/81/64/352548164.db2.gz	NDISJXNIOKWPGZ-ZCFIWIBFSA-N	0	0	187.268	0.375	10	30		ACEERN
NC(=S)NN=C[C@@H]1CCCCO1	575528584	352548157	/nfs/dbraw/zinc/54/81/57/352548157.db2.gz	NDISJXNIOKWPGZ-LURJTMIESA-N	0	0	187.268	0.375	10	30		ACEERN
O=CC[C@@H](O)[C@H]1CCCCO1	575528736	352548755	/nfs/dbraw/zinc/54/87/55/352548755.db2.gz	UWFKOZLUDXFRHT-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
O=CC[C@H](O)[C@H]1CCCCO1	575528738	352548783	/nfs/dbraw/zinc/54/87/83/352548783.db2.gz	UWFKOZLUDXFRHT-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
O=CC[C@H](O)[C@@H]1CCCCO1	575528742	352548792	/nfs/dbraw/zinc/54/87/92/352548792.db2.gz	UWFKOZLUDXFRHT-YUMQZZPRSA-N	0	0	158.197	0.505	10	30		ACEERN
O=CC[C@@H](O)[C@@H]1CCCCO1	575528740	352548866	/nfs/dbraw/zinc/54/88/66/352548866.db2.gz	UWFKOZLUDXFRHT-SFYZADRCSA-N	0	0	158.197	0.505	10	30		ACEERN
CNC(N=N)NCC1C[C@@H]2C[C@@H]2C1	575529450	352551873	/nfs/dbraw/zinc/55/18/73/352551873.db2.gz	XZVQSBXPJUYEJU-IEESLHIDSA-N	0	0	182.271	0.071	10	30		ACEERN
CC#CC[C@H]1COCC1=O	575529665	352552266	/nfs/dbraw/zinc/55/22/66/352552266.db2.gz	BHHAXIIOGPBGPX-ZETCQYMHSA-N	0	0	138.166	0.615	10	30		ACEERN
CC#CC[C@@H]1COCC1=O	575529664	352552295	/nfs/dbraw/zinc/55/22/95/352552295.db2.gz	BHHAXIIOGPBGPX-SSDOTTSWSA-N	0	0	138.166	0.615	10	30		ACEERN
O=C(CS)NC1(C(F)F)CC1	575529679	352552345	/nfs/dbraw/zinc/55/23/45/352552345.db2.gz	CBKYIFLISONJFY-UHFFFAOYSA-N	0	0	181.207	0.830	10	30		ACEERN
C#CC[C@H]1COCC1=O	575529928	352553799	/nfs/dbraw/zinc/55/37/99/352553799.db2.gz	GZTHAFGVEOMSCK-LURJTMIESA-N	0	0	124.139	0.225	10	30		ACEERN
C#CC[C@@H]1COCC1=O	575529929	352553825	/nfs/dbraw/zinc/55/38/25/352553825.db2.gz	GZTHAFGVEOMSCK-ZCFIWIBFSA-N	0	0	124.139	0.225	10	30		ACEERN
C[C@@H]1COC[C@@]1(O)CCC=O	575530163	352555152	/nfs/dbraw/zinc/55/51/52/352555152.db2.gz	HGEZSWVWWSJZLE-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@@H]1COC[C@]1(O)CCC=O	575530161	352555157	/nfs/dbraw/zinc/55/51/57/352555157.db2.gz	HGEZSWVWWSJZLE-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H]1COC[C@@]1(O)CCC=O	575530165	352555191	/nfs/dbraw/zinc/55/51/91/352555191.db2.gz	HGEZSWVWWSJZLE-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@H]1COC[C@]1(O)CCC=O	575530162	352555271	/nfs/dbraw/zinc/55/52/71/352555271.db2.gz	HGEZSWVWWSJZLE-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1	575530445	352556522	/nfs/dbraw/zinc/55/65/22/352556522.db2.gz	QYYWJSAEQWIOJT-IWSPIJDZSA-N	0	0	163.220	0.924	10	30		ACEERN
C#CC(=O)N[C@@H]1CC[C@H]2C[C@H]2C1	575530447	352556625	/nfs/dbraw/zinc/55/66/25/352556625.db2.gz	QYYWJSAEQWIOJT-XHNCKOQMSA-N	0	0	163.220	0.924	10	30		ACEERN
C=CC(=O)[C@@H]1C[C@@H]1OC	575530627	352557302	/nfs/dbraw/zinc/55/73/02/352557302.db2.gz	FAHBLYVHCZFOBP-FSPLSTOPSA-N	0	0	126.155	0.776	10	30		ACEERN
C=CC(=O)[C@H]1C[C@H]1OC	575530629	352557404	/nfs/dbraw/zinc/55/74/04/352557404.db2.gz	FAHBLYVHCZFOBP-IYSWYEEDSA-N	0	0	126.155	0.776	10	30		ACEERN
C[C@](N)(C#N)C[C@@H]1CCCO1	575530620	352557452	/nfs/dbraw/zinc/55/74/52/352557452.db2.gz	DZUGSLMUFYUMFJ-JGVFFNPUSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@@](N)(C#N)C[C@@H]1CCCO1	575530624	352557511	/nfs/dbraw/zinc/55/75/11/352557511.db2.gz	DZUGSLMUFYUMFJ-YUMQZZPRSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@](N)(C#N)C[C@H]1CCCO1	575530615	352557587	/nfs/dbraw/zinc/55/75/87/352557587.db2.gz	DZUGSLMUFYUMFJ-HTQZYQBOSA-N	0	0	154.213	0.796	10	30		ACEERN
C=CC(=O)[C@H]1C[C@@H]1OC	575530631	352557613	/nfs/dbraw/zinc/55/76/13/352557613.db2.gz	FAHBLYVHCZFOBP-VDTYLAMSSA-N	0	0	126.155	0.776	10	30		ACEERN
C=CC(=O)[C@@H]1C[C@H]1OC	575530625	352557615	/nfs/dbraw/zinc/55/76/15/352557615.db2.gz	FAHBLYVHCZFOBP-CAHLUQPWSA-N	0	0	126.155	0.776	10	30		ACEERN
C[C@@](N)(C#N)C[C@H]1CCCO1	575530622	352557663	/nfs/dbraw/zinc/55/76/63/352557663.db2.gz	DZUGSLMUFYUMFJ-SFYZADRCSA-N	0	0	154.213	0.796	10	30		ACEERN
CC[C@H]1COC[C@]1(O)CC=O	575530928	352558435	/nfs/dbraw/zinc/55/84/35/352558435.db2.gz	LRMLIPGJVQEXET-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
CC[C@H]1COC[C@H]1C=O	575530845	352558526	/nfs/dbraw/zinc/55/85/26/352558526.db2.gz	KVGPQAOQCDKHAX-NKWVEPMBSA-N	0	0	128.171	0.858	10	30		ACEERN
CC[C@@H]1COC[C@]1(O)CC=O	575530925	352558549	/nfs/dbraw/zinc/55/85/49/352558549.db2.gz	LRMLIPGJVQEXET-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
CC[C@@H]1COC[C@@H]1C=O	575530859	352558576	/nfs/dbraw/zinc/55/85/76/352558576.db2.gz	KVGPQAOQCDKHAX-RQJHMYQMSA-N	0	0	128.171	0.858	10	30		ACEERN
CC[C@H]1COC[C@@H]1C=O	575530839	352558584	/nfs/dbraw/zinc/55/85/84/352558584.db2.gz	KVGPQAOQCDKHAX-BQBZGAKWSA-N	0	0	128.171	0.858	10	30		ACEERN
CC[C@@H]1COC[C@H]1C=O	575530857	352558641	/nfs/dbraw/zinc/55/86/41/352558641.db2.gz	KVGPQAOQCDKHAX-RNFRBKRXSA-N	0	0	128.171	0.858	10	30		ACEERN
CC[C@H]1COC[C@@]1(O)CC=O	575530933	352558645	/nfs/dbraw/zinc/55/86/45/352558645.db2.gz	LRMLIPGJVQEXET-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
CC[C@@H]1COC[C@@]1(O)CC=O	575530931	352558667	/nfs/dbraw/zinc/55/86/67/352558667.db2.gz	LRMLIPGJVQEXET-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
C#CCC[C@H]1COCC1=O	575531126	352559626	/nfs/dbraw/zinc/55/96/26/352559626.db2.gz	NQCSEGJRACJHKP-ZETCQYMHSA-N	0	0	138.166	0.615	10	30		ACEERN
C#CCC[C@@H]1COCC1=O	575531124	352559669	/nfs/dbraw/zinc/55/96/69/352559669.db2.gz	NQCSEGJRACJHKP-SSDOTTSWSA-N	0	0	138.166	0.615	10	30		ACEERN
N#CCNC1(C(F)F)CC1	575531498	352561313	/nfs/dbraw/zinc/56/13/13/352561313.db2.gz	PMVKWTANDGGLMG-UHFFFAOYSA-N	0	0	146.140	0.897	10	30		ACEERN
C#C[C@H](O)Cc1ccc(N)cc1	575531436	352561529	/nfs/dbraw/zinc/56/15/29/352561529.db2.gz	NLLZXVROPUEXEB-JTQLQIEISA-N	0	0	161.204	0.805	10	30		ACEERN
C#C[C@@H](O)Cc1ccc(N)cc1	575531437	352561585	/nfs/dbraw/zinc/56/15/85/352561585.db2.gz	NLLZXVROPUEXEB-SNVBAGLBSA-N	0	0	161.204	0.805	10	30		ACEERN
C#C[C@@H](O)c1ccc(OC)cc1N	575531872	352562955	/nfs/dbraw/zinc/56/29/55/352562955.db2.gz	ROTGEDGXIFLBRN-SNVBAGLBSA-N	0	0	177.203	0.944	10	30		ACEERN
C#C[C@H](O)c1ccc(OC)cc1N	575531871	352563257	/nfs/dbraw/zinc/56/32/57/352563257.db2.gz	ROTGEDGXIFLBRN-JTQLQIEISA-N	0	0	177.203	0.944	10	30		ACEERN
C#CCC(=O)[C@H]1C[C@H]1OC	575531888	352563512	/nfs/dbraw/zinc/56/35/12/352563512.db2.gz	KZAKSBLZOLNKDV-HTRCEHHLSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H]1COC[C@@]12CC[C@@H](C=O)O2	575531905	352563521	/nfs/dbraw/zinc/56/35/21/352563521.db2.gz	RMSFEUQCZDEPGG-VGMNWLOBSA-N	0	0	170.208	0.769	10	30		ACEERN
C[C@@H]1COC[C@]12CC[C@@H](C=O)O2	575531900	352563542	/nfs/dbraw/zinc/56/35/42/352563542.db2.gz	RMSFEUQCZDEPGG-HRDYMLBCSA-N	0	0	170.208	0.769	10	30		ACEERN
C#CCC(=O)[C@@H]1C[C@H]1OC	575531889	352563573	/nfs/dbraw/zinc/56/35/73/352563573.db2.gz	KZAKSBLZOLNKDV-POYBYMJQSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H]1COC[C@@]12CC[C@H](C=O)O2	575531897	352563633	/nfs/dbraw/zinc/56/36/33/352563633.db2.gz	RMSFEUQCZDEPGG-HLTSFMKQSA-N	0	0	170.208	0.769	10	30		ACEERN
C#CCC(=O)[C@H]1C[C@@H]1OC	575531890	352563665	/nfs/dbraw/zinc/56/36/65/352563665.db2.gz	KZAKSBLZOLNKDV-SVRRBLITSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CCC(=O)[C@@H]1C[C@@H]1OC	575531891	352563726	/nfs/dbraw/zinc/56/37/26/352563726.db2.gz	KZAKSBLZOLNKDV-XPUUQOCRSA-N	0	0	138.166	0.614	10	30		ACEERN
C[C@@H]1COC[C@]12CC[C@H](C=O)O2	575531903	352563813	/nfs/dbraw/zinc/56/38/13/352563813.db2.gz	RMSFEUQCZDEPGG-IWSPIJDZSA-N	0	0	170.208	0.769	10	30		ACEERN
C=CCC(=O)[C@H]1C[NH2+]CCS1	575532804	352568012	/nfs/dbraw/zinc/56/80/12/352568012.db2.gz	CJSURKKUPXVFGZ-MRVPVSSYSA-N	0	0	171.265	0.837	10	30		ACEERN
C=CCC(=O)[C@@H]1C[NH2+]CCS1	575532805	352568023	/nfs/dbraw/zinc/56/80/23/352568023.db2.gz	CJSURKKUPXVFGZ-QMMMGPOBSA-N	0	0	171.265	0.837	10	30		ACEERN
C[C@@]1(C(F)F)CNC[C@H](C#N)O1	575532813	352568069	/nfs/dbraw/zinc/56/80/69/352568069.db2.gz	CSOYMOLPMQBZNT-FSPLSTOPSA-N	0	0	176.166	0.522	10	30		ACEERN
C[C@]1(C(F)F)CNC[C@@H](C#N)O1	575532814	352568143	/nfs/dbraw/zinc/56/81/43/352568143.db2.gz	CSOYMOLPMQBZNT-IYSWYEEDSA-N	0	0	176.166	0.522	10	30		ACEERN
C[C@@]1(C(F)F)CNC[C@@H](C#N)O1	575532815	352568154	/nfs/dbraw/zinc/56/81/54/352568154.db2.gz	CSOYMOLPMQBZNT-VDTYLAMSSA-N	0	0	176.166	0.522	10	30		ACEERN
C[C@]1(C(F)F)CNC[C@H](C#N)O1	575532812	352568223	/nfs/dbraw/zinc/56/82/23/352568223.db2.gz	CSOYMOLPMQBZNT-CAHLUQPWSA-N	0	0	176.166	0.522	10	30		ACEERN
N#CCNCc1cnccn1	575533042	352569082	/nfs/dbraw/zinc/56/90/82/352569082.db2.gz	ZUGMQBDIRVLUHP-UHFFFAOYSA-N	0	0	148.169	0.090	10	30		ACEERN
CO[C@]1(C)C[C@@H]1N[C@H](C)C#N	575533115	352569743	/nfs/dbraw/zinc/56/97/43/352569743.db2.gz	DVVIVSALPBZOSY-GJMOJQLCSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@]1(C)C[C@H]1N[C@@H](C)C#N	575533116	352569778	/nfs/dbraw/zinc/56/97/78/352569778.db2.gz	DVVIVSALPBZOSY-XLPZGREQSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@]1(C)C[C@H]1N[C@H](C)C#N	575533114	352569814	/nfs/dbraw/zinc/56/98/14/352569814.db2.gz	DVVIVSALPBZOSY-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@]1(C)C[C@@H]1N[C@@H](C)C#N	575533113	352569941	/nfs/dbraw/zinc/56/99/41/352569941.db2.gz	DVVIVSALPBZOSY-BIIVOSGPSA-N	0	0	154.213	0.665	10	30		ACEERN
C=CC(=O)Nc1n[nH]cc1C#N	575533382	352570982	/nfs/dbraw/zinc/57/09/82/352570982.db2.gz	HBXSNOGPERERTF-UHFFFAOYSA-N	0	0	162.152	0.406	10	30		ACEERN
CC(=O)CN1CC[C@@H](C#N)C1	575533593	352571591	/nfs/dbraw/zinc/57/15/91/352571591.db2.gz	IXXZBGLMGDPVRA-QMMMGPOBSA-N	0	0	152.197	0.421	10	30		ACEERN
CC(=O)CN1CC[C@H](C#N)C1	575533592	352571624	/nfs/dbraw/zinc/57/16/24/352571624.db2.gz	IXXZBGLMGDPVRA-MRVPVSSYSA-N	0	0	152.197	0.421	10	30		ACEERN
CO[C@]1(C)C[C@H]1NCC#N	575533578	352571664	/nfs/dbraw/zinc/57/16/64/352571664.db2.gz	INCKCNRNPBGMOH-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
CO[C@]1(C)C[C@@H]1NCC#N	575533577	352571701	/nfs/dbraw/zinc/57/17/01/352571701.db2.gz	INCKCNRNPBGMOH-NKWVEPMBSA-N	0	0	140.186	0.277	10	30		ACEERN
OC1(C#Cc2ccc[nH]2)CC1	575533527	352571709	/nfs/dbraw/zinc/57/17/09/352571709.db2.gz	OKOKXJNVUKVCHB-UHFFFAOYSA-N	0	0	147.177	0.891	10	30		ACEERN
CO[C@@]1(C)C[C@@H]1NCC#N	575533574	352571842	/nfs/dbraw/zinc/57/18/42/352571842.db2.gz	INCKCNRNPBGMOH-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
C[C@]1(C(F)(F)F)CNC[C@H](C#N)O1	575534064	352573373	/nfs/dbraw/zinc/57/33/73/352573373.db2.gz	NESSTIDNWVWDGU-NTSWFWBYSA-N	0	0	194.156	0.819	10	30		ACEERN
C[C@]1(C(F)(F)F)CNC[C@@H](C#N)O1	575534066	352573346	/nfs/dbraw/zinc/57/33/46/352573346.db2.gz	NESSTIDNWVWDGU-PHDIDXHHSA-N	0	0	194.156	0.819	10	30		ACEERN
C[C@@]1(C(F)(F)F)CNC[C@@H](C#N)O1	575534067	352573362	/nfs/dbraw/zinc/57/33/62/352573362.db2.gz	NESSTIDNWVWDGU-RITPCOANSA-N	0	0	194.156	0.819	10	30		ACEERN
C[C@@]1(C(F)(F)F)CNC[C@H](C#N)O1	575534069	352573535	/nfs/dbraw/zinc/57/35/35/352573535.db2.gz	NESSTIDNWVWDGU-WDSKDSINSA-N	0	0	194.156	0.819	10	30		ACEERN
CO[C@H]1C[C@@H]1c1nc(C#N)c(N)o1	575534162	352574000	/nfs/dbraw/zinc/57/40/00/352574000.db2.gz	VGNQZUSWVBYTTE-NJGYIYPDSA-N	0	0	179.179	0.631	10	30		ACEERN
CO[C@H]1C[C@H]1c1nc(C#N)c(N)o1	575534164	352574085	/nfs/dbraw/zinc/57/40/85/352574085.db2.gz	VGNQZUSWVBYTTE-XINAWCOVSA-N	0	0	179.179	0.631	10	30		ACEERN
CO[C@@H]1C[C@@H]1c1nc(C#N)c(N)o1	575534163	352574093	/nfs/dbraw/zinc/57/40/93/352574093.db2.gz	VGNQZUSWVBYTTE-UJURSFKZSA-N	0	0	179.179	0.631	10	30		ACEERN
CO[C@@H]1C[C@H]1c1nc(C#N)c(N)o1	575534158	352574135	/nfs/dbraw/zinc/57/41/35/352574135.db2.gz	VGNQZUSWVBYTTE-INEUFUBQSA-N	0	0	179.179	0.631	10	30		ACEERN
N#CCNC(=O)[C@]12CCC[C@H]1C2	575534751	352576087	/nfs/dbraw/zinc/57/60/87/352576087.db2.gz	YKDABFJTMIMWBE-CBAPKCEASA-N	0	0	164.208	0.816	10	30		ACEERN
N#C[C@H]1CCN(CC=O)C1	575534884	352576438	/nfs/dbraw/zinc/57/64/38/352576438.db2.gz	SEGQOJSXFHKEQQ-SSDOTTSWSA-N	0	0	138.170	0.031	10	30		ACEERN
N#C[C@@H]1CCN(CC=O)C1	575534886	352576558	/nfs/dbraw/zinc/57/65/58/352576558.db2.gz	SEGQOJSXFHKEQQ-ZETCQYMHSA-N	0	0	138.170	0.031	10	30		ACEERN
CO[C@H]1C[C@H]1C(=O)CC#N	575535150	352577896	/nfs/dbraw/zinc/57/78/96/352577896.db2.gz	BPIXYNFOFPGSJJ-FSPLSTOPSA-N	0	0	139.154	0.504	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)CC#N	575535152	352577947	/nfs/dbraw/zinc/57/79/47/352577947.db2.gz	BPIXYNFOFPGSJJ-IYSWYEEDSA-N	0	0	139.154	0.504	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)CC#N	575535142	352577998	/nfs/dbraw/zinc/57/79/98/352577998.db2.gz	BPIXYNFOFPGSJJ-CAHLUQPWSA-N	0	0	139.154	0.504	10	30		ACEERN
CO[C@H]1C[C@@H]1C(=O)CC#N	575535154	352578140	/nfs/dbraw/zinc/57/81/40/352578140.db2.gz	BPIXYNFOFPGSJJ-VDTYLAMSSA-N	0	0	139.154	0.504	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)[C@H](C)C#N	575535311	352578452	/nfs/dbraw/zinc/57/84/52/352578452.db2.gz	HKTAFICJUOYDNM-DSYKOEDSSA-N	0	0	153.181	0.750	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)[C@H](C)C#N	575535315	352578623	/nfs/dbraw/zinc/57/86/23/352578623.db2.gz	HKTAFICJUOYDNM-FSDSQADBSA-N	0	0	153.181	0.750	10	30		ACEERN
CO[C@@H]1C[C@@H]1C(=O)[C@@H](C)C#N	575535317	352579163	/nfs/dbraw/zinc/57/91/63/352579163.db2.gz	HKTAFICJUOYDNM-LYFYHCNISA-N	0	0	153.181	0.750	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)[C@@H](C)C#N	575535319	352579271	/nfs/dbraw/zinc/57/92/71/352579271.db2.gz	HKTAFICJUOYDNM-RRKCRQDMSA-N	0	0	153.181	0.750	10	30		ACEERN
C#CC(=O)[C@H]1C[C@H]1OCC	575535576	352579660	/nfs/dbraw/zinc/57/96/60/352579660.db2.gz	RUQKFMYIMQFAML-HTRCEHHLSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@@H]1C[C@H]1OCC	575535577	352579937	/nfs/dbraw/zinc/57/99/37/352579937.db2.gz	RUQKFMYIMQFAML-POYBYMJQSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@H]1C[C@@H]1OCC	575535578	352580681	/nfs/dbraw/zinc/58/06/81/352580681.db2.gz	RUQKFMYIMQFAML-SVRRBLITSA-N	0	0	138.166	0.614	10	30		ACEERN
C#CC(=O)[C@@H]1C[C@@H]1OCC	575535579	352580769	/nfs/dbraw/zinc/58/07/69/352580769.db2.gz	RUQKFMYIMQFAML-XPUUQOCRSA-N	0	0	138.166	0.614	10	30		ACEERN
C=C[C@H](O)c1nc(C)c[nH]1	575535939	352581181	/nfs/dbraw/zinc/58/11/81/352581181.db2.gz	PVGUKSSDGLKCON-LURJTMIESA-N	0	0	138.170	0.938	10	30		ACEERN
C=C(Cl)C[C@@H](O)c1nc[nH]n1	575535927	352581397	/nfs/dbraw/zinc/58/13/97/352581397.db2.gz	KVCFJEBLYJEDTI-RXMQYKEDSA-N	0	0	173.603	0.981	10	30		ACEERN
C=C(Cl)C[C@H](O)c1nc[nH]n1	575535928	352581448	/nfs/dbraw/zinc/58/14/48/352581448.db2.gz	KVCFJEBLYJEDTI-YFKPBYRVSA-N	0	0	173.603	0.981	10	30		ACEERN
C=C[C@@H](O)c1nc(C)c[nH]1	575535940	352581528	/nfs/dbraw/zinc/58/15/28/352581528.db2.gz	PVGUKSSDGLKCON-ZCFIWIBFSA-N	0	0	138.170	0.938	10	30		ACEERN
O=C(CS)NCc1ccsn1	575536125	352581858	/nfs/dbraw/zinc/58/18/58/352581858.db2.gz	UCENODDWAZLRJT-UHFFFAOYSA-N	0	0	188.277	0.689	10	30		ACEERN
C[C@@H](CF)NC(=O)CS	575536103	352581879	/nfs/dbraw/zinc/58/18/79/352581879.db2.gz	RQVFUPBXZUNCMM-BYPYZUCNSA-N	0	0	151.206	0.390	10	30		ACEERN
C[C@H](CF)NC(=O)CS	575536104	352582287	/nfs/dbraw/zinc/58/22/87/352582287.db2.gz	RQVFUPBXZUNCMM-SCSAIBSYSA-N	0	0	151.206	0.390	10	30		ACEERN
C[C@H]1C[C@@]1(C)NC(=O)CS	575536196	352582786	/nfs/dbraw/zinc/58/27/86/352582786.db2.gz	WZWYUUQTWWBFHR-CAHLUQPWSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H]1C[C@]1(C)NC(=O)CS	575536198	352583017	/nfs/dbraw/zinc/58/30/17/352583017.db2.gz	WZWYUUQTWWBFHR-FSPLSTOPSA-N	0	0	159.254	0.831	10	30		ACEERN
CC1CN(C(=O)CS)C1	575536208	352583116	/nfs/dbraw/zinc/58/31/16/352583116.db2.gz	ODTPWVGWQCVJAC-UHFFFAOYSA-N	0	0	145.227	0.395	10	30		ACEERN
C[C@@H]1C[C@]1(C)NC(=O)CS	575536200	352583155	/nfs/dbraw/zinc/58/31/55/352583155.db2.gz	WZWYUUQTWWBFHR-VDTYLAMSSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@@H]1C[C@@]1(C)NC(=O)CS	575536199	352583185	/nfs/dbraw/zinc/58/31/85/352583185.db2.gz	WZWYUUQTWWBFHR-IYSWYEEDSA-N	0	0	159.254	0.831	10	30		ACEERN
C[C@H](S)C(=O)N[C@H](C)CF	575536240	352583560	/nfs/dbraw/zinc/58/35/60/352583560.db2.gz	UYYQZNXANOAWHX-UHNVWZDZSA-N	0	0	165.233	0.779	10	30		ACEERN
C[C@@H](CF)NC(=O)[C@@H](C)S	575536238	352583605	/nfs/dbraw/zinc/58/36/05/352583605.db2.gz	UYYQZNXANOAWHX-CRCLSJGQSA-N	0	0	165.233	0.779	10	30		ACEERN
O=C(CCS)NC1CSC1	575536343	352583732	/nfs/dbraw/zinc/58/37/32/352583732.db2.gz	BJPRRVAMDFLTBY-UHFFFAOYSA-N	0	0	177.294	0.538	10	30		ACEERN
C[C@H](CF)NC(=O)[C@@H](C)S	575536239	352583777	/nfs/dbraw/zinc/58/37/77/352583777.db2.gz	UYYQZNXANOAWHX-RFZPGFLSSA-N	0	0	165.233	0.779	10	30		ACEERN
C[C@@H](CF)NC(=O)[C@H](C)S	575536241	352583964	/nfs/dbraw/zinc/58/39/64/352583964.db2.gz	UYYQZNXANOAWHX-WHFBIAKZSA-N	0	0	165.233	0.779	10	30		ACEERN
CC1CN(C(=O)[C@H](C)S)C1	575536486	352584361	/nfs/dbraw/zinc/58/43/61/352584361.db2.gz	HVJCNRAHBUIJLL-LURJTMIESA-N	0	0	159.254	0.783	10	30		ACEERN
O=CC[C@H](O)[C@H]1C[C@@H]2C[C@@H]2C1	575536481	352584369	/nfs/dbraw/zinc/58/43/69/352584369.db2.gz	HRPLBWJYAHNCCM-KZVJFYERSA-N	0	0	154.209	0.982	10	30		ACEERN
CC1CN(C(=O)[C@@H](C)S)C1	575536487	352584627	/nfs/dbraw/zinc/58/46/27/352584627.db2.gz	HVJCNRAHBUIJLL-ZCFIWIBFSA-N	0	0	159.254	0.783	10	30		ACEERN
O=CC[C@@H](O)[C@H]1C[C@@H]2C[C@@H]2C1	575536480	352584628	/nfs/dbraw/zinc/58/46/28/352584628.db2.gz	HRPLBWJYAHNCCM-BZNPZCIMSA-N	0	0	154.209	0.982	10	30		ACEERN
Cc1cn(C)nc1NC(=O)CCS	575536447	352584682	/nfs/dbraw/zinc/58/46/82/352584682.db2.gz	FJESOPHILOTOAN-UHFFFAOYSA-N	0	0	199.279	0.987	10	30		ACEERN
C[C@@H]1CCCCN(CC=O)C1=O	575536637	352585054	/nfs/dbraw/zinc/58/50/54/352585054.db2.gz	CSSRWEHEFKRFKO-MRVPVSSYSA-N	0	0	169.224	0.834	10	30		ACEERN
C[C@H]1CCCCN(CC=O)C1=O	575536638	352585194	/nfs/dbraw/zinc/58/51/94/352585194.db2.gz	CSSRWEHEFKRFKO-QMMMGPOBSA-N	0	0	169.224	0.834	10	30		ACEERN
Cc1c[nH]nc1C#CCO	575536819	352586148	/nfs/dbraw/zinc/58/61/48/352586148.db2.gz	BMILKAUJVHSQTK-UHFFFAOYSA-N	0	0	136.154	0.062	10	30		ACEERN
CCC1CN(C(=O)CS)C1	575536812	352586264	/nfs/dbraw/zinc/58/62/64/352586264.db2.gz	WAFNIIUYHPUTLQ-UHFFFAOYSA-N	0	0	159.254	0.785	10	30		ACEERN
O=C(CS)NC1CSC1	575536736	352586270	/nfs/dbraw/zinc/58/62/70/352586270.db2.gz	SYAKOYRCPQBMHT-UHFFFAOYSA-N	0	0	163.267	0.148	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H](N)C#N	575536903	352586901	/nfs/dbraw/zinc/58/69/01/352586901.db2.gz	AZWXFNGYVULZHX-NGJCXOISSA-N	0	0	110.160	0.493	10	30		ACEERN
C[C@@H]1C[C@H]1[C@H](N)C#N	575536899	352586897	/nfs/dbraw/zinc/58/68/97/352586897.db2.gz	AZWXFNGYVULZHX-HSUXUTPPSA-N	0	0	110.160	0.493	10	30		ACEERN
C[C@@H]1C[C@H]1[C@@H](N)C#N	575536904	352586929	/nfs/dbraw/zinc/58/69/29/352586929.db2.gz	AZWXFNGYVULZHX-PBXRRBTRSA-N	0	0	110.160	0.493	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@H](N)C#N	575536905	352587006	/nfs/dbraw/zinc/58/70/06/352587006.db2.gz	AZWXFNGYVULZHX-SRQIZXRXSA-N	0	0	110.160	0.493	10	30		ACEERN
N#C[C@@H](N)[C@@H]1CC12CC2	575536986	352587513	/nfs/dbraw/zinc/58/75/13/352587513.db2.gz	CDZABFMZDGWJJZ-NTSWFWBYSA-N	0	0	122.171	0.637	10	30		ACEERN
N#C[C@H](N)[C@@H]1CC12CC2	575536989	352587424	/nfs/dbraw/zinc/58/74/24/352587424.db2.gz	CDZABFMZDGWJJZ-WDSKDSINSA-N	0	0	122.171	0.637	10	30		ACEERN
N#C[C@@H](N)[C@H]1CC12CC2	575536987	352587750	/nfs/dbraw/zinc/58/77/50/352587750.db2.gz	CDZABFMZDGWJJZ-PHDIDXHHSA-N	0	0	122.171	0.637	10	30		ACEERN
N#C[C@H](N)[C@H]1CC12CC2	575536988	352587798	/nfs/dbraw/zinc/58/77/98/352587798.db2.gz	CDZABFMZDGWJJZ-RITPCOANSA-N	0	0	122.171	0.637	10	30		ACEERN
CC1(C)CN(CC=O)C(=O)O1	575537487	352590115	/nfs/dbraw/zinc/59/01/15/352590115.db2.gz	FVPLBUHRZAVINH-UHFFFAOYSA-N	0	0	157.169	0.416	10	30		ACEERN
C[C@@H]1CN([C@H](C)C=O)CC[N@H+](C)C1	575537971	352592876	/nfs/dbraw/zinc/59/28/76/352592876.db2.gz	JWNNOJJLXQRUMD-VHSXEESVSA-N	0	0	184.283	0.457	10	30		ACEERN
C[C@@H](C=O)N1CC[N@H+](C)C[C@H](C)C1	575537970	352592965	/nfs/dbraw/zinc/59/29/65/352592965.db2.gz	JWNNOJJLXQRUMD-UWVGGRQHSA-N	0	0	184.283	0.457	10	30		ACEERN
C[C@H]1CN([C@@H](C)C=O)CC[N@H+](C)C1	575537972	352592986	/nfs/dbraw/zinc/59/29/86/352592986.db2.gz	JWNNOJJLXQRUMD-ZJUUUORDSA-N	0	0	184.283	0.457	10	30		ACEERN
C[C@H]1CN([C@H](C)C=O)CC[N@H+](C)C1	575537969	352593009	/nfs/dbraw/zinc/59/30/09/352593009.db2.gz	JWNNOJJLXQRUMD-NXEZZACHSA-N	0	0	184.283	0.457	10	30		ACEERN
C#C[C@@H](N)c1nc(C)c(C)[nH]1	575538100	352593409	/nfs/dbraw/zinc/59/34/09/352593409.db2.gz	OZTMKHLNCFTNNX-SSDOTTSWSA-N	0	0	149.197	0.660	10	30		ACEERN
C#C[C@H](N)c1nc(C)c(C)[nH]1	575538101	352593622	/nfs/dbraw/zinc/59/36/22/352593622.db2.gz	OZTMKHLNCFTNNX-ZETCQYMHSA-N	0	0	149.197	0.660	10	30		ACEERN
CN[C@H](C#N)[C@@H]1CC12CC2	575538897	352596943	/nfs/dbraw/zinc/59/69/43/352596943.db2.gz	QQFUAVGHLLAAMF-NKWVEPMBSA-N	0	0	136.198	0.898	10	30		ACEERN
CN[C@H](C#N)[C@H]1CC12CC2	575538898	352597000	/nfs/dbraw/zinc/59/70/00/352597000.db2.gz	QQFUAVGHLLAAMF-RNFRBKRXSA-N	0	0	136.198	0.898	10	30		ACEERN
CN[C@@H](C#N)[C@@H]1CC12CC2	575538895	352597136	/nfs/dbraw/zinc/59/71/36/352597136.db2.gz	QQFUAVGHLLAAMF-BQBZGAKWSA-N	0	0	136.198	0.898	10	30		ACEERN
CN[C@@H](C#N)[C@H]1CC12CC2	575538899	352597154	/nfs/dbraw/zinc/59/71/54/352597154.db2.gz	QQFUAVGHLLAAMF-RQJHMYQMSA-N	0	0	136.198	0.898	10	30		ACEERN
O=C[C@H]1CC[C@H](c2cnccn2)O1	575539093	352597451	/nfs/dbraw/zinc/59/74/51/352597451.db2.gz	WNUIMPGSWVEWDK-VXNVDRBHSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@@H]1CC[C@H](c2cnccn2)O1	575539092	352597564	/nfs/dbraw/zinc/59/75/64/352597564.db2.gz	WNUIMPGSWVEWDK-IONNQARKSA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@@H]1CC[C@@H](c2cnccn2)O1	575539091	352597674	/nfs/dbraw/zinc/59/76/74/352597674.db2.gz	WNUIMPGSWVEWDK-CBAPKCEASA-N	0	0	178.191	0.896	10	30		ACEERN
O=C[C@H]1CC[C@@H](c2cnccn2)O1	575539090	352597968	/nfs/dbraw/zinc/59/79/68/352597968.db2.gz	WNUIMPGSWVEWDK-APPZFPTMSA-N	0	0	178.191	0.896	10	30		ACEERN
CO[C@H](C=O)[C@@H]1C[C@H]1C	575539365	352598980	/nfs/dbraw/zinc/59/89/80/352598980.db2.gz	VBGKPAGVTLKVAN-FSDSQADBSA-N	0	0	128.171	0.856	10	30		ACEERN
CO[C@H](C=O)[C@@H]1C[C@@H]1C	575539367	352599006	/nfs/dbraw/zinc/59/90/06/352599006.db2.gz	VBGKPAGVTLKVAN-RRKCRQDMSA-N	0	0	128.171	0.856	10	30		ACEERN
CO[C@H](C=O)[C@H]1C[C@H]1C	575539364	352599274	/nfs/dbraw/zinc/59/92/74/352599274.db2.gz	VBGKPAGVTLKVAN-DSYKOEDSSA-N	0	0	128.171	0.856	10	30		ACEERN
CO[C@H](C=O)[C@H]1C[C@@H]1C	575539366	352599445	/nfs/dbraw/zinc/59/94/45/352599445.db2.gz	VBGKPAGVTLKVAN-LYFYHCNISA-N	0	0	128.171	0.856	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1C[C@H]1C	575539596	352600531	/nfs/dbraw/zinc/60/05/31/352600531.db2.gz	YAYRFPTXQGSPKC-IWSPIJDZSA-N	0	0	148.209	0.757	10	30		ACEERN
CN[C@H](C#N)[C@H]1C[C@@H]1C	575539649	352600603	/nfs/dbraw/zinc/60/06/03/352600603.db2.gz	YVHXDCHICRFMAM-LYFYHCNISA-N	0	0	124.187	0.754	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1C[C@H]1C	575539595	352600836	/nfs/dbraw/zinc/60/08/36/352600836.db2.gz	YAYRFPTXQGSPKC-HRDYMLBCSA-N	0	0	148.209	0.757	10	30		ACEERN
CN[C@H](C#N)[C@H]1C[C@H]1C	575539647	352600844	/nfs/dbraw/zinc/60/08/44/352600844.db2.gz	YVHXDCHICRFMAM-DSYKOEDSSA-N	0	0	124.187	0.754	10	30		ACEERN
CN[C@H](C#N)[C@@H]1C[C@@H]1C	575539650	352600860	/nfs/dbraw/zinc/60/08/60/352600860.db2.gz	YVHXDCHICRFMAM-RRKCRQDMSA-N	0	0	124.187	0.754	10	30		ACEERN
C#CCN[C@H](C#N)[C@H]1C[C@@H]1C	575539597	352600872	/nfs/dbraw/zinc/60/08/72/352600872.db2.gz	YAYRFPTXQGSPKC-XHNCKOQMSA-N	0	0	148.209	0.757	10	30		ACEERN
CN[C@H](C#N)[C@@H]1C[C@H]1C	575539648	352600883	/nfs/dbraw/zinc/60/08/83/352600883.db2.gz	YVHXDCHICRFMAM-FSDSQADBSA-N	0	0	124.187	0.754	10	30		ACEERN
C#CCN[C@H](C#N)[C@@H]1C[C@@H]1C	575539594	352600907	/nfs/dbraw/zinc/60/09/07/352600907.db2.gz	YAYRFPTXQGSPKC-DJLDLDEBSA-N	0	0	148.209	0.757	10	30		ACEERN
C=C(C)Cn1nnc(N)c1C	575539938	352601342	/nfs/dbraw/zinc/60/13/42/352601342.db2.gz	HEWFGQJAWAGDSQ-UHFFFAOYSA-N	0	0	152.201	0.745	10	30		ACEERN
N#CC1(C[C@H]([NH3+])C(=O)[O-])CC1	575540060	352601886	/nfs/dbraw/zinc/60/18/86/352601886.db2.gz	KIOPWLCTJASDLK-YFKPBYRVSA-N	0	0	154.169	0.092	10	30		ACEERN
N#CC1(C[C@@H]([NH3+])C(=O)[O-])CC1	575540059	352601910	/nfs/dbraw/zinc/60/19/10/352601910.db2.gz	KIOPWLCTJASDLK-RXMQYKEDSA-N	0	0	154.169	0.092	10	30		ACEERN
CC(C)(C#N)C[C@H]([NH3+])C(=O)[O-]	575540062	352602051	/nfs/dbraw/zinc/60/20/51/352602051.db2.gz	KOKAEFGCZGLIHO-YFKPBYRVSA-N	0	0	156.185	0.338	10	30		ACEERN
CC(C)(C#N)C[C@@H]([NH3+])C(=O)[O-]	575540061	352602359	/nfs/dbraw/zinc/60/23/59/352602359.db2.gz	KOKAEFGCZGLIHO-RXMQYKEDSA-N	0	0	156.185	0.338	10	30		ACEERN
C#CC(=O)N[C@@H](C)C(F)F	575540491	352603498	/nfs/dbraw/zinc/60/34/98/352603498.db2.gz	ALJJQPQSBSRFFV-BYPYZUCNSA-N	0	0	147.124	0.389	10	30		ACEERN
C#CC(=O)N[C@H](C)C(F)F	575540493	352603630	/nfs/dbraw/zinc/60/36/30/352603630.db2.gz	ALJJQPQSBSRFFV-SCSAIBSYSA-N	0	0	147.124	0.389	10	30		ACEERN
OC1(C#Cc2c[nH]cn2)CC1	575540683	352604484	/nfs/dbraw/zinc/60/44/84/352604484.db2.gz	HENXPTIAVFFZIM-UHFFFAOYSA-N	0	0	148.165	0.286	10	30		ACEERN
C[S@](=O)/N=C/c1cc[nH]c1	575540812	352604951	/nfs/dbraw/zinc/60/49/51/352604951.db2.gz	XNUPIUDLGHFCPH-YVFTVSHDSA-N	0	0	156.210	0.727	10	30		ACEERN
Cc1cc(COS(C)(=O)=O)n[nH]1	575540828	352604955	/nfs/dbraw/zinc/60/49/55/352604955.db2.gz	ZZKCXCNKXBBNCC-UHFFFAOYSA-N	0	0	190.224	0.194	10	30		ACEERN
C[C@@H](O)CC#Cc1cccc(=O)[nH]1	575540771	352605005	/nfs/dbraw/zinc/60/50/05/352605005.db2.gz	SXTOJZCBOYJTBZ-MRVPVSSYSA-N	0	0	177.203	0.910	10	30		ACEERN
C[C@H](O)CC#Cc1cccc(=O)[nH]1	575540773	352605209	/nfs/dbraw/zinc/60/52/09/352605209.db2.gz	SXTOJZCBOYJTBZ-QMMMGPOBSA-N	0	0	177.203	0.910	10	30		ACEERN
C#Cc1cc(CC)nc(=O)[nH]1	575540803	352605232	/nfs/dbraw/zinc/60/52/32/352605232.db2.gz	AJSWBHAHBIZSQY-UHFFFAOYSA-N	0	0	148.165	0.726	10	30		ACEERN
COCC#CCn1cc(C)[nH]c1=O	575540761	352605256	/nfs/dbraw/zinc/60/52/56/352605256.db2.gz	RGEGZQFKDPQPPR-UHFFFAOYSA-N	0	0	180.207	0.547	10	30		ACEERN
C[S@@](=O)/N=C/c1cc[nH]c1	575540796	352605282	/nfs/dbraw/zinc/60/52/82/352605282.db2.gz	XNUPIUDLGHFCPH-VHODGJRUSA-N	0	0	156.210	0.727	10	30		ACEERN
C#CC(=O)NCC(C)(F)F	575541310	352607167	/nfs/dbraw/zinc/60/71/67/352607167.db2.gz	FCKVZMLUBILAHG-UHFFFAOYSA-N	0	0	147.124	0.391	10	30		ACEERN
C[C@@H]1COC[C@H]1OCCS	575541664	352608400	/nfs/dbraw/zinc/60/84/00/352608400.db2.gz	JOQWIZKOYRNEQG-RNFRBKRXSA-N	0	0	162.254	0.968	10	30		ACEERN
C[C@H]1COC[C@H]1OCCS	575541663	352608435	/nfs/dbraw/zinc/60/84/35/352608435.db2.gz	JOQWIZKOYRNEQG-NKWVEPMBSA-N	0	0	162.254	0.968	10	30		ACEERN
C[C@H]1COC[C@@H]1OCCS	575541662	352608666	/nfs/dbraw/zinc/60/86/66/352608666.db2.gz	JOQWIZKOYRNEQG-BQBZGAKWSA-N	0	0	162.254	0.968	10	30		ACEERN
C[C@@H]1COC[C@@H]1OCCS	575542014	352609688	/nfs/dbraw/zinc/60/96/88/352609688.db2.gz	JOQWIZKOYRNEQG-RQJHMYQMSA-N	0	0	162.254	0.968	10	30		ACEERN
C=C(Cl)Cn1nnc(N)c1C	575542099	352610300	/nfs/dbraw/zinc/61/03/00/352610300.db2.gz	OLMDTMSCSJDWTO-UHFFFAOYSA-N	0	0	172.619	0.921	10	30		ACEERN
C[C@H]1CCN1C(=O)CS	575542295	352610372	/nfs/dbraw/zinc/61/03/72/352610372.db2.gz	NVUYQIBCRABKRR-YFKPBYRVSA-N	0	0	145.227	0.537	10	30		ACEERN
C[C@@H]1CCN1C(=O)CS	575542294	352610441	/nfs/dbraw/zinc/61/04/41/352610441.db2.gz	NVUYQIBCRABKRR-RXMQYKEDSA-N	0	0	145.227	0.537	10	30		ACEERN
CC1(C)C[C@]1(C=O)[C@@H]1COC[C@H]1O	575542546	352610800	/nfs/dbraw/zinc/61/08/00/352610800.db2.gz	PTZVYAYGODHYIB-MRTMQBJTSA-N	0	0	184.235	0.609	10	30		ACEERN
CC1(C)C[C@]1(C=O)[C@@H]1COC[C@@H]1O	575542548	352610808	/nfs/dbraw/zinc/61/08/08/352610808.db2.gz	PTZVYAYGODHYIB-WEDXCCLWSA-N	0	0	184.235	0.609	10	30		ACEERN
CC1(C)CCN1C(=O)CS	575542368	352610854	/nfs/dbraw/zinc/61/08/54/352610854.db2.gz	RWQDWGHBYYDVJJ-UHFFFAOYSA-N	0	0	159.254	0.927	10	30		ACEERN
CC1(C)C[C@]1(C=O)[C@H]1COC[C@@H]1O	575542547	352610855	/nfs/dbraw/zinc/61/08/55/352610855.db2.gz	PTZVYAYGODHYIB-NRPADANISA-N	0	0	184.235	0.609	10	30		ACEERN
C[C@H]1CN(C(=O)CS)[C@@H]1C	575542386	352610897	/nfs/dbraw/zinc/61/08/97/352610897.db2.gz	SQEBYLANHJOAIV-NTSWFWBYSA-N	0	0	159.254	0.783	10	30		ACEERN
CC1(C)C[C@]1(C=O)[C@H]1COC[C@H]1O	575542549	352610934	/nfs/dbraw/zinc/61/09/34/352610934.db2.gz	PTZVYAYGODHYIB-XKSSXDPKSA-N	0	0	184.235	0.609	10	30		ACEERN
CC1CN(C(=O)CCS)C1	575542325	352610984	/nfs/dbraw/zinc/61/09/84/352610984.db2.gz	PVMHDBKBIJDTBE-UHFFFAOYSA-N	0	0	159.254	0.785	10	30		ACEERN
C[C@H]1[C@H](C)CN1C(=O)CS	575542613	352611610	/nfs/dbraw/zinc/61/16/10/352611610.db2.gz	SQEBYLANHJOAIV-RITPCOANSA-N	0	0	159.254	0.783	10	30		ACEERN
C[C@@H]1CN(C(=O)CS)[C@@H]1C	575542612	352611663	/nfs/dbraw/zinc/61/16/63/352611663.db2.gz	SQEBYLANHJOAIV-PHDIDXHHSA-N	0	0	159.254	0.783	10	30		ACEERN
C[C@H]1CN(C(=O)CS)[C@H]1C	575542615	352611722	/nfs/dbraw/zinc/61/17/22/352611722.db2.gz	SQEBYLANHJOAIV-WDSKDSINSA-N	0	0	159.254	0.783	10	30		ACEERN
Cc1cn(CCC=O)c(=O)[nH]1	575543254	352614383	/nfs/dbraw/zinc/61/43/83/352614383.db2.gz	VXBRGTINBIMCFW-UHFFFAOYSA-N	0	0	154.169	0.486	10	30		ACEERN
C#CC(=O)NCc1ccc(C)nn1	575543467	352614791	/nfs/dbraw/zinc/61/47/91/352614791.db2.gz	PTEFASAYKQTAFK-UHFFFAOYSA-N	0	0	175.191	0.034	10	30		ACEERN
CC#CCNc1cn(C)nn1	575543684	352615833	/nfs/dbraw/zinc/61/58/33/352615833.db2.gz	BIXIAAZLPIAPCH-UHFFFAOYSA-N	0	0	150.185	0.250	10	30		ACEERN
C#C[C@@H](C)Nc1nnn(C)c1C	575543732	352615853	/nfs/dbraw/zinc/61/58/53/352615853.db2.gz	DGAPFMGXZFIDMI-ZCFIWIBFSA-N	0	0	164.212	0.557	10	30		ACEERN
C#CCCNc1cn(C)nn1	575543686	352615863	/nfs/dbraw/zinc/61/58/63/352615863.db2.gz	BREIBCTXYPLUSI-UHFFFAOYSA-N	0	0	150.185	0.250	10	30		ACEERN
C[C@H](CC#N)Nc1cn(C)nn1	575543726	352615880	/nfs/dbraw/zinc/61/58/80/352615880.db2.gz	DDIYLKAVAHKZJU-ZCFIWIBFSA-N	0	0	165.200	0.529	10	30		ACEERN
C#C[C@H](C)Nc1cn(C)nn1	575543737	352615931	/nfs/dbraw/zinc/61/59/31/352615931.db2.gz	DMLWJFHESLZJRG-LURJTMIESA-N	0	0	150.185	0.249	10	30		ACEERN
C#C[C@@H](C)Nc1cn(C)nn1	575543738	352615961	/nfs/dbraw/zinc/61/59/61/352615961.db2.gz	DMLWJFHESLZJRG-ZCFIWIBFSA-N	0	0	150.185	0.249	10	30		ACEERN
C[C@H](C#N)Nc1cn(C)nn1	575543744	352616013	/nfs/dbraw/zinc/61/60/13/352616013.db2.gz	DRNZSIKECHSBOM-RXMQYKEDSA-N	0	0	151.173	0.139	10	30		ACEERN
C[C@@H](C#N)Nc1cn(C)nn1	575543745	352616102	/nfs/dbraw/zinc/61/61/02/352616102.db2.gz	DRNZSIKECHSBOM-YFKPBYRVSA-N	0	0	151.173	0.139	10	30		ACEERN
C[C@@H](CC#N)Nc1cn(C)nn1	575543725	352616149	/nfs/dbraw/zinc/61/61/49/352616149.db2.gz	DDIYLKAVAHKZJU-LURJTMIESA-N	0	0	165.200	0.529	10	30		ACEERN
C#C[C@H](C)Nc1nnn(C)c1C	575543731	352616217	/nfs/dbraw/zinc/61/62/17/352616217.db2.gz	DGAPFMGXZFIDMI-LURJTMIESA-N	0	0	164.212	0.557	10	30		ACEERN
Cc1c(NC[C@H](C)C#N)nnn1C	575544165	352616588	/nfs/dbraw/zinc/61/65/88/352616588.db2.gz	FUVQAWRAUVEOKI-ZCFIWIBFSA-N	0	0	179.227	0.695	10	30		ACEERN
CC[C@H](C#N)Nc1cn(C)nn1	575544101	352616873	/nfs/dbraw/zinc/61/68/73/352616873.db2.gz	FHVIKPQWZKEEOU-ZCFIWIBFSA-N	0	0	165.200	0.529	10	30		ACEERN
Cc1c(NC[C@@H](C)C#N)nnn1C	575544163	352616889	/nfs/dbraw/zinc/61/68/89/352616889.db2.gz	FUVQAWRAUVEOKI-LURJTMIESA-N	0	0	179.227	0.695	10	30		ACEERN
CC[C@@H](C#N)Nc1cn(C)nn1	575544099	352616907	/nfs/dbraw/zinc/61/69/07/352616907.db2.gz	FHVIKPQWZKEEOU-LURJTMIESA-N	0	0	165.200	0.529	10	30		ACEERN
C#CC(=O)NCc1ccns1	575544241	352617373	/nfs/dbraw/zinc/61/73/73/352617373.db2.gz	VIVPEYHIWHLVNJ-UHFFFAOYSA-N	0	0	166.205	0.393	10	30		ACEERN
C#C[C@@H](CC)Nc1cn(C)nn1	575544296	352617404	/nfs/dbraw/zinc/61/74/04/352617404.db2.gz	HXBQIIYBPWKXKG-ZETCQYMHSA-N	0	0	164.212	0.639	10	30		ACEERN
C#C[C@H](CC)Nc1cn(C)nn1	575544295	352617489	/nfs/dbraw/zinc/61/74/89/352617489.db2.gz	HXBQIIYBPWKXKG-SSDOTTSWSA-N	0	0	164.212	0.639	10	30		ACEERN
C=CCNc1nnn(C)c1C	575544292	352617621	/nfs/dbraw/zinc/61/76/21/352617621.db2.gz	HTGZKMMGYQPFOA-UHFFFAOYSA-N	0	0	152.201	0.721	10	30		ACEERN
C=CCNc1cn(C)nn1	575544278	352617634	/nfs/dbraw/zinc/61/76/34/352617634.db2.gz	HHMHVZJFLQIPHS-UHFFFAOYSA-N	0	0	138.174	0.413	10	30		ACEERN
C=C(C)CNc1cn(C)nn1	575544373	352618287	/nfs/dbraw/zinc/61/82/87/352618287.db2.gz	JUKLGFQMZLMPFR-UHFFFAOYSA-N	0	0	152.201	0.803	10	30		ACEERN
Cc1c(NCCC#N)nnn1C	575544799	352619575	/nfs/dbraw/zinc/61/95/75/352619575.db2.gz	LHUFRZCRFYUJAN-UHFFFAOYSA-N	0	0	165.200	0.449	10	30		ACEERN
C=C(Cl)CNc1cn(C)nn1	575544874	352620027	/nfs/dbraw/zinc/62/00/27/352620027.db2.gz	LYSATAHJCDQEJN-UHFFFAOYSA-N	0	0	172.619	0.980	10	30		ACEERN
C=C(C)Cn1cc(C=O)nn1	575544993	352620136	/nfs/dbraw/zinc/62/01/36/352620136.db2.gz	DOOGWPMJECDXSJ-UHFFFAOYSA-N	0	0	151.169	0.667	10	30		ACEERN
C#CC(=O)NCc1cc(C)ns1	575545139	352620683	/nfs/dbraw/zinc/62/06/83/352620683.db2.gz	ZUOYCURZOUCPHN-UHFFFAOYSA-N	0	0	180.232	0.701	10	30		ACEERN
C#CC(=O)[C@H]1CCCN1C	575545127	352620848	/nfs/dbraw/zinc/62/08/48/352620848.db2.gz	ILZRTJMJABESOC-SSDOTTSWSA-N	0	0	137.182	0.283	10	30		ACEERN
C#CC(=O)[C@@H]1CCCN1C	575545128	352620892	/nfs/dbraw/zinc/62/08/92/352620892.db2.gz	ILZRTJMJABESOC-ZETCQYMHSA-N	0	0	137.182	0.283	10	30		ACEERN
CC[C@@H](C#N)Nc1nnn(C)c1C	575545569	352621786	/nfs/dbraw/zinc/62/17/86/352621786.db2.gz	OWLVZYFGZNVYMB-ZETCQYMHSA-N	0	0	179.227	0.838	10	30		ACEERN
Cc1c(NCC#N)nnn1C	575545599	352621828	/nfs/dbraw/zinc/62/18/28/352621828.db2.gz	PCONQLIKBHBZQW-UHFFFAOYSA-N	0	0	151.173	0.059	10	30		ACEERN
Cn1cc(NCC2(C#N)CC2)nn1	575545591	352621942	/nfs/dbraw/zinc/62/19/42/352621942.db2.gz	PARJRVUMWCLDMF-UHFFFAOYSA-N	0	0	177.211	0.531	10	30		ACEERN
CC[C@H](C#N)Nc1nnn(C)c1C	575545558	352622044	/nfs/dbraw/zinc/62/20/44/352622044.db2.gz	OWLVZYFGZNVYMB-SSDOTTSWSA-N	0	0	179.227	0.838	10	30		ACEERN
C=CCCNc1cn(C)nn1	575545548	352622235	/nfs/dbraw/zinc/62/22/35/352622235.db2.gz	OOUWIXCOWWNXKP-UHFFFAOYSA-N	0	0	152.201	0.803	10	30		ACEERN
C#CCCNc1nnn(C)c1C	575545737	352622947	/nfs/dbraw/zinc/62/29/47/352622947.db2.gz	PXLXLLCOSTVDLU-UHFFFAOYSA-N	0	0	164.212	0.559	10	30		ACEERN
CC#CCCNc1cn(C)nn1	575545844	352623510	/nfs/dbraw/zinc/62/35/10/352623510.db2.gz	QRAVESHVZUAUAZ-UHFFFAOYSA-N	0	0	164.212	0.640	10	30		ACEERN
N#C[C@@H](N)[C@H]1C[C@@H]2C[C@@H]2C1	575546616	352625448	/nfs/dbraw/zinc/62/54/48/352625448.db2.gz	WHYUGHKLIVZJPO-ULAWRXDQSA-N	0	0	136.198	0.883	10	30		ACEERN
N#C[C@H](N)[C@H]1C[C@@H]2C[C@@H]2C1	575546618	352626224	/nfs/dbraw/zinc/62/62/24/352626224.db2.gz	WHYUGHKLIVZJPO-YWIQKCBGSA-N	0	0	136.198	0.883	10	30		ACEERN
C#C[C@H](CC)Nc1nnn(C)c1C	575546752	352626238	/nfs/dbraw/zinc/62/62/38/352626238.db2.gz	ZASSZUSPZDAXKI-MRVPVSSYSA-N	0	0	178.239	0.947	10	30		ACEERN
CC#CCCNc1nnn(C)c1C	575546695	352626279	/nfs/dbraw/zinc/62/62/79/352626279.db2.gz	YBJANVVDKLUOSH-UHFFFAOYSA-N	0	0	178.239	0.949	10	30		ACEERN
Cc1c(N[C@@H](C)CC#N)nnn1C	575546665	352626417	/nfs/dbraw/zinc/62/64/17/352626417.db2.gz	XPJOHMOOSQLVCX-LURJTMIESA-N	0	0	179.227	0.838	10	30		ACEERN
Cc1c(N[C@H](C)CC#N)nnn1C	575546666	352626429	/nfs/dbraw/zinc/62/64/29/352626429.db2.gz	XPJOHMOOSQLVCX-ZCFIWIBFSA-N	0	0	179.227	0.838	10	30		ACEERN
C#C[C@@H](CC)Nc1nnn(C)c1C	575546758	352626466	/nfs/dbraw/zinc/62/64/66/352626466.db2.gz	ZASSZUSPZDAXKI-QMMMGPOBSA-N	0	0	178.239	0.947	10	30		ACEERN
C#C[C@@H](O)c1nc(C)c[nH]1	575547569	352629257	/nfs/dbraw/zinc/62/92/57/352629257.db2.gz	IRGRTQBQRQJOTE-ZCFIWIBFSA-N	0	0	136.154	0.385	10	30		ACEERN
C#C[C@H](O)c1nc(C)c[nH]1	575547568	352629289	/nfs/dbraw/zinc/62/92/89/352629289.db2.gz	IRGRTQBQRQJOTE-LURJTMIESA-N	0	0	136.154	0.385	10	30		ACEERN
C/C=C/C(=O)[C@@H]1CN(C)CCO1	575548166	352629962	/nfs/dbraw/zinc/62/99/62/352629962.db2.gz	ASGDMHHLSQBDQA-NWALNABHSA-N	0	0	169.224	0.462	10	30		ACEERN
C/C=C/C(=O)[C@H]1CN(C)CCO1	575548158	352630105	/nfs/dbraw/zinc/63/01/05/352630105.db2.gz	ASGDMHHLSQBDQA-CDAZIORVSA-N	0	0	169.224	0.462	10	30		ACEERN
CC1(C)C[C@@]1(C#N)[C@@H](O)C=O	575548253	352630602	/nfs/dbraw/zinc/63/06/02/352630602.db2.gz	BMXLMDKVWUYQSM-POYBYMJQSA-N	0	0	153.181	0.486	10	30		ACEERN
C/C=C/C(=O)[C@H](O)C1CC1	575548395	352630606	/nfs/dbraw/zinc/63/06/06/352630606.db2.gz	CRQXGIXWYMBBDL-UFUPEUMYSA-N	0	0	140.182	0.903	10	30		ACEERN
CC1(C)C[C@]1(C#N)[C@H](O)C=O	575548254	352630762	/nfs/dbraw/zinc/63/07/62/352630762.db2.gz	BMXLMDKVWUYQSM-SVRRBLITSA-N	0	0	153.181	0.486	10	30		ACEERN
CC1(C)C[C@]1(C#N)[C@@H](O)C=O	575548255	352630800	/nfs/dbraw/zinc/63/08/00/352630800.db2.gz	BMXLMDKVWUYQSM-XPUUQOCRSA-N	0	0	153.181	0.486	10	30		ACEERN
CC=CC(=O)c1cn[nH]n1	575548331	352630806	/nfs/dbraw/zinc/63/08/06/352630806.db2.gz	CAONNGQLEDURGI-NSCUHMNNSA-N	0	0	137.142	0.564	10	30		ACEERN
CC1(C)C[C@@]1(C#N)[C@H](O)C=O	575548252	352630944	/nfs/dbraw/zinc/63/09/44/352630944.db2.gz	BMXLMDKVWUYQSM-HTRCEHHLSA-N	0	0	153.181	0.486	10	30		ACEERN
C#CC(=O)[C@H]1CCCCN1C	575548502	352631292	/nfs/dbraw/zinc/63/12/92/352631292.db2.gz	DYHQRPVZPIIOBV-MRVPVSSYSA-N	0	0	151.209	0.673	10	30		ACEERN
C#CC(=O)[C@@H]1CCCCN1C	575548503	352631303	/nfs/dbraw/zinc/63/13/03/352631303.db2.gz	DYHQRPVZPIIOBV-QMMMGPOBSA-N	0	0	151.209	0.673	10	30		ACEERN
CC[C@@H](S)C(=O)NC1CSC1	575548539	352631427	/nfs/dbraw/zinc/63/14/27/352631427.db2.gz	AJJWAAPDGPUMMW-ZCFIWIBFSA-N	0	0	191.321	0.926	10	30		ACEERN
CC[C@H](S)C(=O)NC1CSC1	575548534	352631470	/nfs/dbraw/zinc/63/14/70/352631470.db2.gz	AJJWAAPDGPUMMW-LURJTMIESA-N	0	0	191.321	0.926	10	30		ACEERN
C=C(Cl)Cn1cc(C=O)nn1	575548992	352632629	/nfs/dbraw/zinc/63/26/29/352632629.db2.gz	GOXFFKASBFUVHU-UHFFFAOYSA-N	0	0	171.587	0.843	10	30		ACEERN
CC(C)(O)Cn1ncc(C#N)c1N	575549055	352632996	/nfs/dbraw/zinc/63/29/96/352632996.db2.gz	HAJGADGQDNTIEK-UHFFFAOYSA-N	0	0	180.211	0.108	10	30		ACEERN
N#Cc1cnc(NC2CSC2)cn1	575549235	352633427	/nfs/dbraw/zinc/63/34/27/352633427.db2.gz	JKXYHQHAXMKFKL-UHFFFAOYSA-N	0	0	192.247	0.876	10	30		ACEERN
CC1(C)C[C@@]1(C=O)CO	575549244	352633635	/nfs/dbraw/zinc/63/36/35/352633635.db2.gz	JNOCDWOUGUOUFI-SSDOTTSWSA-N	0	0	128.171	0.594	10	30		ACEERN
CC1(C)C[C@]1(C=O)CO	575549245	352634058	/nfs/dbraw/zinc/63/40/58/352634058.db2.gz	JNOCDWOUGUOUFI-ZETCQYMHSA-N	0	0	128.171	0.594	10	30		ACEERN
N#Cc1ccnc(NC2CSC2)n1	575549680	352635519	/nfs/dbraw/zinc/63/55/19/352635519.db2.gz	LPZMUVNOSJDAIN-UHFFFAOYSA-N	0	0	192.247	0.876	10	30		ACEERN
C[C@H]1CCN1C(=O)CCS	575549937	352636150	/nfs/dbraw/zinc/63/61/50/352636150.db2.gz	QBXKETZDMXZYMW-LURJTMIESA-N	0	0	159.254	0.927	10	30		ACEERN
C[C@@H]1CCN1C(=O)CCS	575549938	352636255	/nfs/dbraw/zinc/63/62/55/352636255.db2.gz	QBXKETZDMXZYMW-ZCFIWIBFSA-N	0	0	159.254	0.927	10	30		ACEERN
CC=CC(=O)c1nc[nH]n1	575550005	352636597	/nfs/dbraw/zinc/63/65/97/352636597.db2.gz	NGXNHWZALPHKLX-NSCUHMNNSA-N	0	0	137.142	0.564	10	30		ACEERN
O=C1C=C(NC2CSC2)CC1	575550813	352639657	/nfs/dbraw/zinc/63/96/57/352639657.db2.gz	UMRGXMFUSYYXDM-UHFFFAOYSA-N	0	0	169.249	0.938	10	30		ACEERN
C=C1CN(C(=O)c2n[nH]c(C)n2)C1	575550945	352640330	/nfs/dbraw/zinc/64/03/30/352640330.db2.gz	ZXNSCZSTVGTRHE-UHFFFAOYSA-N	0	0	178.195	0.125	10	30		ACEERN
C/C=C/C(=O)[C@@H]1CN2CCN1CC2	575551268	352640692	/nfs/dbraw/zinc/64/06/92/352640692.db2.gz	WXYLIMHXJCGBCS-HPOULIHZSA-N	0	0	180.251	0.131	10	30		ACEERN
C/C=C/C(=O)[C@H]1CN2CCN1CC2	575551261	352640963	/nfs/dbraw/zinc/64/09/63/352640963.db2.gz	WXYLIMHXJCGBCS-GKQMSVHHSA-N	0	0	180.251	0.131	10	30		ACEERN
C[S@](=O)/N=C/c1ccc[nH]1	575551391	352641548	/nfs/dbraw/zinc/64/15/48/352641548.db2.gz	JJECDUVOWRMYLH-YVFTVSHDSA-N	0	0	156.210	0.727	10	30		ACEERN
C[S@@](=O)/N=C/c1ccc[nH]1	575551389	352641783	/nfs/dbraw/zinc/64/17/83/352641783.db2.gz	JJECDUVOWRMYLH-VHODGJRUSA-N	0	0	156.210	0.727	10	30		ACEERN
CC1(C)C[C@@]1(C=O)CCO	575551560	352642143	/nfs/dbraw/zinc/64/21/43/352642143.db2.gz	WOWUOCRZQZIVES-MRVPVSSYSA-N	0	0	142.198	0.984	10	30		ACEERN
CC1(C)C[C@]1(C=O)CCO	575551562	352642198	/nfs/dbraw/zinc/64/21/98/352642198.db2.gz	WOWUOCRZQZIVES-QMMMGPOBSA-N	0	0	142.198	0.984	10	30		ACEERN
C/C=C/C(=O)[C@@H]1CCS(=O)(=O)C1	575551626	352642253	/nfs/dbraw/zinc/64/22/53/352642253.db2.gz	ZRNUIJSVSVPYNS-TYWZFMJISA-N	0	0	188.248	0.566	10	30		ACEERN
C/C=C/C(=O)[C@H]1CCS(=O)(=O)C1	575551625	352642364	/nfs/dbraw/zinc/64/23/64/352642364.db2.gz	ZRNUIJSVSVPYNS-AIYRYJHASA-N	0	0	188.248	0.566	10	30		ACEERN
CC1(C)C[C@@]1(C#N)[C@](C)(O)C=O	575551673	352643016	/nfs/dbraw/zinc/64/30/16/352643016.db2.gz	XQSAUEYQLLHBEX-BDAKNGLRSA-N	0	0	167.208	0.876	10	30		ACEERN
CC1(C)C[C@]1(C#N)[C@@](C)(O)C=O	575551674	352643019	/nfs/dbraw/zinc/64/30/19/352643019.db2.gz	XQSAUEYQLLHBEX-DTWKUNHWSA-N	0	0	167.208	0.876	10	30		ACEERN
CC1(C)C[C@]1(C#N)[C@](C)(O)C=O	575551677	352643114	/nfs/dbraw/zinc/64/31/14/352643114.db2.gz	XQSAUEYQLLHBEX-RKDXNWHRSA-N	0	0	167.208	0.876	10	30		ACEERN
CC1(C)C[C@@]1(C#N)[C@@](C)(O)C=O	575551675	352643144	/nfs/dbraw/zinc/64/31/44/352643144.db2.gz	XQSAUEYQLLHBEX-IUCAKERBSA-N	0	0	167.208	0.876	10	30		ACEERN
C=C1CN(C(=O)[C@H](C)S)C1	575551826	352643568	/nfs/dbraw/zinc/64/35/68/352643568.db2.gz	TXBFOOJXOQSSKO-LURJTMIESA-N	0	0	157.238	0.703	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@H]1C	575551867	352643648	/nfs/dbraw/zinc/64/36/48/352643648.db2.gz	WRXYPPYFYBGJAU-RITPCOANSA-N	0	0	159.254	0.926	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@H]1C	575551868	352643669	/nfs/dbraw/zinc/64/36/69/352643669.db2.gz	WRXYPPYFYBGJAU-WDSKDSINSA-N	0	0	159.254	0.926	10	30		ACEERN
C[C@H]1CCN1C(=O)[C@@H](C)S	575551865	352643691	/nfs/dbraw/zinc/64/36/91/352643691.db2.gz	WRXYPPYFYBGJAU-NTSWFWBYSA-N	0	0	159.254	0.926	10	30		ACEERN
C=C1CN(C(=O)[C@@H](C)S)C1	575551834	352643908	/nfs/dbraw/zinc/64/39/08/352643908.db2.gz	TXBFOOJXOQSSKO-ZCFIWIBFSA-N	0	0	157.238	0.703	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@H]1C	575551866	352643923	/nfs/dbraw/zinc/64/39/23/352643923.db2.gz	WRXYPPYFYBGJAU-PHDIDXHHSA-N	0	0	159.254	0.926	10	30		ACEERN
Cc1c[nH]nc1C#CC1(O)CC1	575552130	352644392	/nfs/dbraw/zinc/64/43/92/352644392.db2.gz	SNGQHZXWNXYBPJ-UHFFFAOYSA-N	0	0	162.192	0.595	10	30		ACEERN
N#C[C@H]1CCN(C[C@H]2CO2)C1	575552056	352644447	/nfs/dbraw/zinc/64/44/47/352644447.db2.gz	MDYAULPHFDBSEF-SFYZADRCSA-N	0	0	152.197	0.231	10	30		ACEERN
N#C[C@@H]1CCN(C[C@@H]2CO2)C1	575552055	352644521	/nfs/dbraw/zinc/64/45/21/352644521.db2.gz	MDYAULPHFDBSEF-JGVFFNPUSA-N	0	0	152.197	0.231	10	30		ACEERN
N#C[C@H]1CCN(C[C@@H]2CO2)C1	575552050	352644553	/nfs/dbraw/zinc/64/45/53/352644553.db2.gz	MDYAULPHFDBSEF-HTQZYQBOSA-N	0	0	152.197	0.231	10	30		ACEERN
N#C[C@@H]1CCN(C[C@H]2CO2)C1	575552057	352644557	/nfs/dbraw/zinc/64/45/57/352644557.db2.gz	MDYAULPHFDBSEF-YUMQZZPRSA-N	0	0	152.197	0.231	10	30		ACEERN
Cc1c[nH]nc1COS(C)(=O)=O	575552266	352644883	/nfs/dbraw/zinc/64/48/83/352644883.db2.gz	YMCHHHDGAYFTEV-UHFFFAOYSA-N	0	0	190.224	0.194	10	30		ACEERN
C[C@]1(C#N)CCN(C[C@@H]2CO2)C1	575552299	352645030	/nfs/dbraw/zinc/64/50/30/352645030.db2.gz	PICRBTNBVRGJNB-RKDXNWHRSA-N	0	0	166.224	0.621	10	30		ACEERN
C[C@@]1(C#N)CCN(C[C@@H]2CO2)C1	575552296	352645098	/nfs/dbraw/zinc/64/50/98/352645098.db2.gz	PICRBTNBVRGJNB-BDAKNGLRSA-N	0	0	166.224	0.621	10	30		ACEERN
Cn1[nH]cc/c1=N\N=CC1(F)CC1	575552270	352645128	/nfs/dbraw/zinc/64/51/28/352645128.db2.gz	ZPJYSHQDGRJQTE-XRIQQKOHSA-N	0	0	182.202	0.742	10	30		ACEERN
C[C@]1(C#N)CCN(C[C@H]2CO2)C1	575552297	352645164	/nfs/dbraw/zinc/64/51/64/352645164.db2.gz	PICRBTNBVRGJNB-DTWKUNHWSA-N	0	0	166.224	0.621	10	30		ACEERN
C[C@@]1(C#N)CCN(C[C@H]2CO2)C1	575552298	352645175	/nfs/dbraw/zinc/64/51/75/352645175.db2.gz	PICRBTNBVRGJNB-IUCAKERBSA-N	0	0	166.224	0.621	10	30		ACEERN
CS[C@@H]1CC[C@H]1NC(=O)CS	575552638	352646255	/nfs/dbraw/zinc/64/62/55/352646255.db2.gz	GWPUSKIIJPMDPJ-PHDIDXHHSA-N	0	0	191.321	0.926	10	30		ACEERN
CS[C@H]1CC[C@H]1NC(=O)CS	575552639	352646382	/nfs/dbraw/zinc/64/63/82/352646382.db2.gz	GWPUSKIIJPMDPJ-RITPCOANSA-N	0	0	191.321	0.926	10	30		ACEERN
CS[C@@H]1CC[C@@H]1NC(=O)CS	575552637	352646399	/nfs/dbraw/zinc/64/63/99/352646399.db2.gz	GWPUSKIIJPMDPJ-NTSWFWBYSA-N	0	0	191.321	0.926	10	30		ACEERN
N#C[C@H]1CCCN(C[C@H]2CO2)C1	575552670	352646475	/nfs/dbraw/zinc/64/64/75/352646475.db2.gz	WDMHNYYKYVGONY-BDAKNGLRSA-N	0	0	166.224	0.621	10	30		ACEERN
CS[C@H]1CC[C@@H]1NC(=O)CS	575552640	352646557	/nfs/dbraw/zinc/64/65/57/352646557.db2.gz	GWPUSKIIJPMDPJ-WDSKDSINSA-N	0	0	191.321	0.926	10	30		ACEERN
N#C[C@@H]1CCCN(C[C@H]2CO2)C1	575552671	352646559	/nfs/dbraw/zinc/64/65/59/352646559.db2.gz	WDMHNYYKYVGONY-IUCAKERBSA-N	0	0	166.224	0.621	10	30		ACEERN
O=C1CSCCN1CCS	575553022	352647138	/nfs/dbraw/zinc/64/71/38/352647138.db2.gz	RGTVTGGGAYSBKE-UHFFFAOYSA-N	0	0	177.294	0.492	10	30		ACEERN
C#CC1CCN(C(=O)CS)CC1	575553223	352647592	/nfs/dbraw/zinc/64/75/92/352647592.db2.gz	WODCIHIBHDMHLM-UHFFFAOYSA-N	0	0	183.276	0.788	10	30		ACEERN
CCn1nnnc1CS	575553175	352647812	/nfs/dbraw/zinc/64/78/12/352647812.db2.gz	SJVGMFAUTIPGAM-UHFFFAOYSA-N	0	0	144.203	0.123	10	30		ACEERN
C=C1CN(C(=O)CCS)C1	575553443	352648289	/nfs/dbraw/zinc/64/82/89/352648289.db2.gz	ZTUMEOMOWOGGER-UHFFFAOYSA-N	0	0	157.238	0.705	10	30		ACEERN
N/N=C/c1ccc(O)cc1F	575553491	352648450	/nfs/dbraw/zinc/64/84/50/352648450.db2.gz	ZLQZGGOPIPIDLY-ONNFQVAWSA-N	0	0	154.144	0.824	10	30		ACEERN
CC#CC(=O)N[C@@H](C)C(C)=O	575553721	352649711	/nfs/dbraw/zinc/64/97/11/352649711.db2.gz	FXUCEZDTEXKOIE-LURJTMIESA-N	0	0	153.181	0.103	10	30		ACEERN
CC#CC(=O)N[C@H](C)C(C)=O	575553722	352649967	/nfs/dbraw/zinc/64/99/67/352649967.db2.gz	FXUCEZDTEXKOIE-ZCFIWIBFSA-N	0	0	153.181	0.103	10	30		ACEERN
CO[C@H]1C[C@H](NCC#N)C1	575554114	352651985	/nfs/dbraw/zinc/65/19/85/352651985.db2.gz	CUJWQKXGNSPCNJ-LJGSYFOKSA-N	0	0	140.186	0.277	10	30		ACEERN
C#CC[N@H+]1CCNC(=O)CC1(C)C	575554412	352652336	/nfs/dbraw/zinc/65/23/36/352652336.db2.gz	BRIGHONIPWTRRH-UHFFFAOYSA-N	0	0	180.251	0.220	10	30		ACEERN
CC#C[C@@H](O)c1nc(C)c[nH]1	575554398	352652594	/nfs/dbraw/zinc/65/25/94/352652594.db2.gz	JBDLOXMSECEWPD-SSDOTTSWSA-N	0	0	150.181	0.775	10	30		ACEERN
CC#C[C@H](O)c1nc(C)c[nH]1	575554405	352652651	/nfs/dbraw/zinc/65/26/51/352652651.db2.gz	JBDLOXMSECEWPD-ZETCQYMHSA-N	0	0	150.181	0.775	10	30		ACEERN
C=CCC(=O)N1CCC(=O)C1	575554577	352653249	/nfs/dbraw/zinc/65/32/49/352653249.db2.gz	FTMSUOWUGQXMQH-UHFFFAOYSA-N	0	0	153.181	0.364	10	30		ACEERN
C#Cc1nc2ccccc2[nH]c1=O	575554981	352654256	/nfs/dbraw/zinc/65/42/56/352654256.db2.gz	SXHAAKBDTSTGNW-UHFFFAOYSA-N	0	0	170.171	0.904	10	30		ACEERN
CO[C@H]1C[C@H](N[C@H](C)C#N)C1	575554878	352654260	/nfs/dbraw/zinc/65/42/60/352654260.db2.gz	HNZWKEODBLHIEI-BWZBUEFSSA-N	0	0	154.213	0.665	10	30		ACEERN
CO[C@H]1C[C@H](N[C@@H](C)C#N)C1	575554880	352654356	/nfs/dbraw/zinc/65/43/56/352654356.db2.gz	HNZWKEODBLHIEI-FXQIFTODSA-N	0	0	154.213	0.665	10	30		ACEERN
C#CCC(=O)c1ccnnc1C	575554872	352654357	/nfs/dbraw/zinc/65/43/57/352654357.db2.gz	WPHYHCVKRNULSO-UHFFFAOYSA-N	0	0	160.176	0.991	10	30		ACEERN
C[C@@H]1COC[C@]12O[C@H]2C#N	575555140	352655094	/nfs/dbraw/zinc/65/50/94/352655094.db2.gz	YEWLUQPVVMPFFU-VQVTYTSYSA-N	0	0	139.154	0.314	10	30		ACEERN
C[C@@H]1COC[C@@]12O[C@@H]2C#N	575555138	352655120	/nfs/dbraw/zinc/65/51/20/352655120.db2.gz	YEWLUQPVVMPFFU-FSDSQADBSA-N	0	0	139.154	0.314	10	30		ACEERN
C[C@@H]1COC[C@@]12O[C@H]2C#N	575555136	352655165	/nfs/dbraw/zinc/65/51/65/352655165.db2.gz	YEWLUQPVVMPFFU-DSYKOEDSSA-N	0	0	139.154	0.314	10	30		ACEERN
C#CC[C@H](NN)[C@@]1(C)C[C@H]1C	575555371	352655566	/nfs/dbraw/zinc/65/55/66/352655566.db2.gz	AYLOSEPQOSWJKJ-VGMNWLOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CC[C@H](NN)[C@]1(C)C[C@H]1C	575555366	352655592	/nfs/dbraw/zinc/65/55/92/352655592.db2.gz	AYLOSEPQOSWJKJ-HRDYMLBCSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CC[C@H](NN)[C@]1(C)C[C@@H]1C	575555375	352655818	/nfs/dbraw/zinc/65/58/18/352655818.db2.gz	AYLOSEPQOSWJKJ-XHNCKOQMSA-N	0	0	152.241	0.888	10	30		ACEERN
CC#CC(=O)N1CCCC(=O)C1	575555362	352655825	/nfs/dbraw/zinc/65/58/25/352655825.db2.gz	KRENNWCFCVJMJC-UHFFFAOYSA-N	0	0	165.192	0.201	10	30		ACEERN
N#CC1CCN(C(=O)CS)CC1	575555378	352655881	/nfs/dbraw/zinc/65/58/81/352655881.db2.gz	BQWNGTLLPCWFGB-UHFFFAOYSA-N	0	0	184.264	0.678	10	30		ACEERN
C#CC[C@H](NN)[C@@]1(C)C[C@@H]1C	575555360	352655949	/nfs/dbraw/zinc/65/59/49/352655949.db2.gz	AYLOSEPQOSWJKJ-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CC(=O)c1ccnnc1C	575555292	352655957	/nfs/dbraw/zinc/65/59/57/352655957.db2.gz	ZYMDVBNRJUBNIJ-UHFFFAOYSA-N	0	0	146.149	0.601	10	30		ACEERN
C[C@@](N)(C#N)[C@H]1CCCCO1	575562807	352688302	/nfs/dbraw/zinc/68/83/02/352688302.db2.gz	FJFIPUYHJRZQKD-HTQZYQBOSA-N	0	0	154.213	0.796	10	30		ACEERN
Cc1nc([C@](C)(O)C=O)cn1C	575556467	352659751	/nfs/dbraw/zinc/65/97/51/352659751.db2.gz	HVPRQRMFKZPTAQ-MRVPVSSYSA-N	0	0	168.196	0.135	10	30		ACEERN
Cc1nc([C@@](C)(O)C=O)cn1C	575556472	352659781	/nfs/dbraw/zinc/65/97/81/352659781.db2.gz	HVPRQRMFKZPTAQ-QMMMGPOBSA-N	0	0	168.196	0.135	10	30		ACEERN
CS(=O)(=O)CC1(C=O)CC1	575564246	352694894	/nfs/dbraw/zinc/69/48/94/352694894.db2.gz	DSBLZXNODMYEFI-UHFFFAOYSA-N	0	0	162.210	0.010	10	30		ACEERN
C[C@@H](C#N)N1CCNC(=O)C[C@@H]1C	575556948	352661831	/nfs/dbraw/zinc/66/18/31/352661831.db2.gz	FCSROXKRCACMBB-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)N1CCNC(=O)C[C@H]1C	575556942	352661778	/nfs/dbraw/zinc/66/17/78/352661778.db2.gz	FCSROXKRCACMBB-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N1CCNC(=O)C[C@H]1C	575556946	352661800	/nfs/dbraw/zinc/66/18/00/352661800.db2.gz	FCSROXKRCACMBB-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H]1CC(=O)NCCN1[C@H](C)C#N	575556944	352661847	/nfs/dbraw/zinc/66/18/47/352661847.db2.gz	FCSROXKRCACMBB-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
COCC#CC[C@H]1CCNC1=O	575556985	352662230	/nfs/dbraw/zinc/66/22/30/352662230.db2.gz	ARFVLAHBRRSQHP-QMMMGPOBSA-N	0	0	167.208	0.162	10	30		ACEERN
COCC#CC[C@@H]1CCNC1=O	575556981	352662444	/nfs/dbraw/zinc/66/24/44/352662444.db2.gz	ARFVLAHBRRSQHP-MRVPVSSYSA-N	0	0	167.208	0.162	10	30		ACEERN
N#C[C@H]1CCC[C@H]1[C@@H]([NH3+])C(=O)[O-]	575557242	352662771	/nfs/dbraw/zinc/66/27/71/352662771.db2.gz	MRBGDVQGQGXAER-FSDSQADBSA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@H]1CCC[C@H]1[C@H]([NH3+])C(=O)[O-]	575557243	352662979	/nfs/dbraw/zinc/66/29/79/352662979.db2.gz	MRBGDVQGQGXAER-QYNIQEEDSA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1[C@@H]([NH3+])C(=O)[O-]	575557241	352663023	/nfs/dbraw/zinc/66/30/23/352663023.db2.gz	MRBGDVQGQGXAER-DSYKOEDSSA-N	0	0	168.196	0.338	10	30		ACEERN
N#C[C@H]1CCC[C@@H]1[C@H]([NH3+])C(=O)[O-]	575557244	352663093	/nfs/dbraw/zinc/66/30/93/352663093.db2.gz	MRBGDVQGQGXAER-VQVTYTSYSA-N	0	0	168.196	0.338	10	30		ACEERN
CC(C)N1CC[C@@H](S)C1=O	575557533	352664470	/nfs/dbraw/zinc/66/44/70/352664470.db2.gz	CXWLZPFFQMGFTM-ZCFIWIBFSA-N	0	0	159.254	0.926	10	30		ACEERN
CS[C@@H]1CC[C@H]1NCC#N	575567119	352710178	/nfs/dbraw/zinc/71/01/78/352710178.db2.gz	XLUVHHDUQVOIKW-RNFRBKRXSA-N	0	0	156.254	0.994	10	30		ACEERN
CC1(C)CC(=O)NCCN1CC#N	575557537	352664428	/nfs/dbraw/zinc/66/44/28/352664428.db2.gz	FRXPLMIEGYURNJ-UHFFFAOYSA-N	0	0	181.239	0.110	10	30		ACEERN
CC(C)N1CC[C@H](S)C1=O	575557531	352664579	/nfs/dbraw/zinc/66/45/79/352664579.db2.gz	CXWLZPFFQMGFTM-LURJTMIESA-N	0	0	159.254	0.926	10	30		ACEERN
C#CC[C@@H](NN)C1CC(C)C1	575557622	352665036	/nfs/dbraw/zinc/66/50/36/352665036.db2.gz	FFTPHUUOVNPLSX-AMDVSUOASA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)C(C)(C)C(F)F	575557682	352665057	/nfs/dbraw/zinc/66/50/57/352665057.db2.gz	GDTKMSBKRAVQGQ-YFKPBYRVSA-N	0	0	162.183	0.743	10	30		ACEERN
C#CC[C@H](NN)C1CC(C)C1	575557624	352665158	/nfs/dbraw/zinc/66/51/58/352665158.db2.gz	FFTPHUUOVNPLSX-HACHORDNSA-N	0	0	152.241	0.888	10	30		ACEERN
Cc1cccc(O)c1C(=O)NO	575557733	352665190	/nfs/dbraw/zinc/66/51/90/352665190.db2.gz	KWBFBVMHJAHELO-UHFFFAOYSA-N	0	0	167.164	0.820	10	30		ACEERN
C#C[C@@H](NN)C(C)(C)C(F)F	575557678	352665215	/nfs/dbraw/zinc/66/52/15/352665215.db2.gz	GDTKMSBKRAVQGQ-RXMQYKEDSA-N	0	0	162.183	0.743	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1[C@@H]([NH3+])C(=O)[O-]	575557917	352666100	/nfs/dbraw/zinc/66/61/00/352666100.db2.gz	PVZUMHHKMYQCSE-GJMOJQLCSA-N	0	0	182.223	0.728	10	30		ACEERN
C#CCC(=O)N1CCCC(=O)C1	575557953	352666120	/nfs/dbraw/zinc/66/61/20/352666120.db2.gz	AOQLBMDCOZKSGL-UHFFFAOYSA-N	0	0	165.192	0.201	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1[C@@H]([NH3+])C(=O)[O-]	575557910	352666130	/nfs/dbraw/zinc/66/61/30/352666130.db2.gz	PVZUMHHKMYQCSE-BIIVOSGPSA-N	0	0	182.223	0.728	10	30		ACEERN
CCn1c(C)nnc1CC=O	575557925	352666188	/nfs/dbraw/zinc/66/61/88/352666188.db2.gz	PWIYPBXFFNQHME-UHFFFAOYSA-N	0	0	153.185	0.348	10	30		ACEERN
N#C[C@@H]1CCCC[C@H]1[C@@H]([NH3+])C(=O)[O-]	575557923	352666347	/nfs/dbraw/zinc/66/63/47/352666347.db2.gz	PVZUMHHKMYQCSE-XLPZGREQSA-N	0	0	182.223	0.728	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1[C@H]([NH3+])C(=O)[O-]	575557919	352666416	/nfs/dbraw/zinc/66/64/16/352666416.db2.gz	PVZUMHHKMYQCSE-PRJMDXOYSA-N	0	0	182.223	0.728	10	30		ACEERN
N#C[C@H]1CCCC[C@H]1[C@@H]([NH3+])C(=O)[O-]	575557911	352666535	/nfs/dbraw/zinc/66/65/35/352666535.db2.gz	PVZUMHHKMYQCSE-BWZBUEFSSA-N	0	0	182.223	0.728	10	30		ACEERN
N#C[C@@H]1CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-]	575557916	352666550	/nfs/dbraw/zinc/66/65/50/352666550.db2.gz	PVZUMHHKMYQCSE-FXQIFTODSA-N	0	0	182.223	0.728	10	30		ACEERN
N#C[C@H]1CCCC[C@@H]1[C@H]([NH3+])C(=O)[O-]	575557914	352666689	/nfs/dbraw/zinc/66/66/89/352666689.db2.gz	PVZUMHHKMYQCSE-CSMHCCOUSA-N	0	0	182.223	0.728	10	30		ACEERN
C#CC[C@H](NN)[C@H]1CC12CC2	575558524	352668278	/nfs/dbraw/zinc/66/82/78/352668278.db2.gz	KBDHRDBFHKIAFK-SFYZADRCSA-N	0	0	150.225	0.642	10	30		ACEERN
C#CC[C@@H](NN)[C@H]1CC12CC2	575558521	352668294	/nfs/dbraw/zinc/66/82/94/352668294.db2.gz	KBDHRDBFHKIAFK-HTQZYQBOSA-N	0	0	150.225	0.642	10	30		ACEERN
C#CC[C@H](NN)[C@@H]1CC12CC2	575558525	352668308	/nfs/dbraw/zinc/66/83/08/352668308.db2.gz	KBDHRDBFHKIAFK-YUMQZZPRSA-N	0	0	150.225	0.642	10	30		ACEERN
C#C[C@H](NN)C(F)(F)CC	575558463	352668428	/nfs/dbraw/zinc/66/84/28/352668428.db2.gz	HNKGNFMWAQAMRW-YFKPBYRVSA-N	0	0	148.156	0.497	10	30		ACEERN
C#C[C@@H](NN)C(F)(F)CC	575558462	352668504	/nfs/dbraw/zinc/66/85/04/352668504.db2.gz	HNKGNFMWAQAMRW-RXMQYKEDSA-N	0	0	148.156	0.497	10	30		ACEERN
C#CC[C@@H](NN)[C@@H]1CC12CC2	575558523	352668509	/nfs/dbraw/zinc/66/85/09/352668509.db2.gz	KBDHRDBFHKIAFK-JGVFFNPUSA-N	0	0	150.225	0.642	10	30		ACEERN
C#C[C@@H](NN)C1(C(C)C)CC1	575558450	352668633	/nfs/dbraw/zinc/66/86/33/352668633.db2.gz	HMBLDNZPQLRZGO-MRVPVSSYSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)C1(C(C)C)CC1	575558452	352668643	/nfs/dbraw/zinc/66/86/43/352668643.db2.gz	HMBLDNZPQLRZGO-QMMMGPOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C[C@@H]1COC[C@@H]1[N@H+](C)CCS	575558672	352668919	/nfs/dbraw/zinc/66/89/19/352668919.db2.gz	MFOYWMRHIASBKA-SFYZADRCSA-N	0	0	175.297	0.883	10	30		ACEERN
C[C@@H]1COC[C@H]1[N@H+](C)CCS	575558653	352668926	/nfs/dbraw/zinc/66/89/26/352668926.db2.gz	MFOYWMRHIASBKA-HTQZYQBOSA-N	0	0	175.297	0.883	10	30		ACEERN
C#C[C@H](NN)[C@@H](C)C1CCC1	575558636	352668939	/nfs/dbraw/zinc/66/89/39/352668939.db2.gz	LYBQONJLHKHJSW-CBAPKCEASA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H](C)C1CCC1	575558631	352668954	/nfs/dbraw/zinc/66/89/54/352668954.db2.gz	LYBQONJLHKHJSW-APPZFPTMSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@@H](NN)[C@H](C)C1CCC1	575558643	352668973	/nfs/dbraw/zinc/66/89/73/352668973.db2.gz	LYBQONJLHKHJSW-VXNVDRBHSA-N	0	0	152.241	0.888	10	30		ACEERN
C=C[C@H](NN)[C@@H]1CC12CC2	575558564	352668985	/nfs/dbraw/zinc/66/89/85/352668985.db2.gz	KXRMBTJKAXZKBD-BQBZGAKWSA-N	0	0	138.214	0.804	10	30		ACEERN
C=C[C@@H](NN)[C@H]1CC12CC2	575558569	352669044	/nfs/dbraw/zinc/66/90/44/352669044.db2.gz	KXRMBTJKAXZKBD-RNFRBKRXSA-N	0	0	138.214	0.804	10	30		ACEERN
O=C1CSCCN1CCCS	575558615	352669046	/nfs/dbraw/zinc/66/90/46/352669046.db2.gz	LXUSSGQJFZLTOO-UHFFFAOYSA-N	0	0	191.321	0.882	10	30		ACEERN
C#C[C@@H](NN)[C@@H](C)C1CCC1	575558642	352669130	/nfs/dbraw/zinc/66/91/30/352669130.db2.gz	LYBQONJLHKHJSW-IONNQARKSA-N	0	0	152.241	0.888	10	30		ACEERN
C=C[C@@H](NN)[C@@H]1CC12CC2	575558568	352669184	/nfs/dbraw/zinc/66/91/84/352669184.db2.gz	KXRMBTJKAXZKBD-NKWVEPMBSA-N	0	0	138.214	0.804	10	30		ACEERN
C[C@H]1COC[C@H]1[N@H+](C)CCS	575558664	352669206	/nfs/dbraw/zinc/66/92/06/352669206.db2.gz	MFOYWMRHIASBKA-JGVFFNPUSA-N	0	0	175.297	0.883	10	30		ACEERN
C=C[C@H](NN)[C@H]1CC12CC2	575558571	352669215	/nfs/dbraw/zinc/66/92/15/352669215.db2.gz	KXRMBTJKAXZKBD-RQJHMYQMSA-N	0	0	138.214	0.804	10	30		ACEERN
C[C@H](C=O)[S@@](=O)[C@H]1CCOC1	575559064	352670706	/nfs/dbraw/zinc/67/07/06/352670706.db2.gz	FJFCYHVUQRPUOJ-PTZCXBDSSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@H](C=O)[S@@](=O)[C@@H]1CCOC1	575559061	352670710	/nfs/dbraw/zinc/67/07/10/352670710.db2.gz	FJFCYHVUQRPUOJ-OPVBNTEQSA-N	0	0	176.237	0.111	10	30		ACEERN
C[C@H](C=O)[S@](=O)[C@H]1CCOC1	575559060	352670883	/nfs/dbraw/zinc/67/08/83/352670883.db2.gz	FJFCYHVUQRPUOJ-BUYFANAVSA-N	0	0	176.237	0.111	10	30		ACEERN
CN(C(N)=O)C1(C#N)CC1	575572354	352736184	/nfs/dbraw/zinc/73/61/84/352736184.db2.gz	SQVSYRSNLKKZKH-UHFFFAOYSA-N	0	0	139.158	0.053	10	30		ACEERN
C[C@H](C=O)[S@](=O)[C@@H]1CCOC1	575558994	352671012	/nfs/dbraw/zinc/67/10/12/352671012.db2.gz	FJFCYHVUQRPUOJ-AMXGMDGSSA-N	0	0	176.237	0.111	10	30		ACEERN
C#C[C@H](NN)C1CC(C)(C)C1	575559233	352671612	/nfs/dbraw/zinc/67/16/12/352671612.db2.gz	NNJXFVRPGAIYQW-QMMMGPOBSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@@H](NN)C1CC(C)(C)C1	575559231	352671779	/nfs/dbraw/zinc/67/17/79/352671779.db2.gz	NNJXFVRPGAIYQW-MRVPVSSYSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@H]1C1CC1	575559274	352672174	/nfs/dbraw/zinc/67/21/74/352672174.db2.gz	ONFMPFZWGRSDAZ-CIUDSAMLSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@@H]1C1CC1	575559275	352672247	/nfs/dbraw/zinc/67/22/47/352672247.db2.gz	ONFMPFZWGRSDAZ-HLTSFMKQSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@@H](NN)C1CC(C)C1	575559320	352672274	/nfs/dbraw/zinc/67/22/74/352672274.db2.gz	PWYVECSKEBOOMJ-KAVNDROISA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)C1CC(C)C1	575559321	352672281	/nfs/dbraw/zinc/67/22/81/352672281.db2.gz	PWYVECSKEBOOMJ-RRQHEKLDSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@H]1C1CC1	575559277	352672377	/nfs/dbraw/zinc/67/23/77/352672377.db2.gz	ONFMPFZWGRSDAZ-YIZRAAEISA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@H](NN)[C@H]1C[C@@H]1C1CC1	575559276	352672406	/nfs/dbraw/zinc/67/24/06/352672406.db2.gz	ONFMPFZWGRSDAZ-VGMNWLOBSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CC12CC2	575559807	352674258	/nfs/dbraw/zinc/67/42/58/352674258.db2.gz	SKBHMUKHIRIIIA-NKWVEPMBSA-N	0	0	136.198	0.252	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)C[C@H]1C	575559980	352674261	/nfs/dbraw/zinc/67/42/61/352674261.db2.gz	VTTMKJXJODZEQO-CSMHCCOUSA-N	0	0	138.214	0.498	10	30		ACEERN
C=C(C)Cn1cc(N)c(=O)[nH]c1=O	575559828	352674286	/nfs/dbraw/zinc/67/42/86/352674286.db2.gz	PONPTASWCYYVQG-UHFFFAOYSA-N	0	0	181.195	0.107	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)C[C@@H]1C	575559977	352674329	/nfs/dbraw/zinc/67/43/29/352674329.db2.gz	VTTMKJXJODZEQO-BIIVOSGPSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CC12CC2	575559808	352674410	/nfs/dbraw/zinc/67/44/10/352674410.db2.gz	SKBHMUKHIRIIIA-RNFRBKRXSA-N	0	0	136.198	0.252	10	30		ACEERN
C[C@@H]1SCCN(CCS)C1=O	575559813	352674458	/nfs/dbraw/zinc/67/44/58/352674458.db2.gz	SYMCEFAEDMLNGZ-LURJTMIESA-N	0	0	191.321	0.880	10	30		ACEERN
C[C@H]1SCCN(CCS)C1=O	575559814	352674491	/nfs/dbraw/zinc/67/44/91/352674491.db2.gz	SYMCEFAEDMLNGZ-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
CO[C@H]1C[C@H](NC(=O)CS)C1	575559943	352674495	/nfs/dbraw/zinc/67/44/95/352674495.db2.gz	UUKPFZFCOMRVDR-IZLXSQMJSA-N	0	0	175.253	0.210	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)C[C@H]1C	575559985	352674528	/nfs/dbraw/zinc/67/45/28/352674528.db2.gz	VTTMKJXJODZEQO-GJMOJQLCSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC12CC2	575559809	352674538	/nfs/dbraw/zinc/67/45/38/352674538.db2.gz	SKBHMUKHIRIIIA-RQJHMYQMSA-N	0	0	136.198	0.252	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)C[C@@H]1C	575559982	352674548	/nfs/dbraw/zinc/67/45/48/352674548.db2.gz	VTTMKJXJODZEQO-FXQIFTODSA-N	0	0	138.214	0.498	10	30		ACEERN
C#C[C@H](NN)[C@]1(C)CC1(C)C	575560042	352674924	/nfs/dbraw/zinc/67/49/24/352674924.db2.gz	WDRRGSUYLPNFIP-CBAPKCEASA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@@H](NN)[C@@]1(C)CC1(C)C	575560051	352675121	/nfs/dbraw/zinc/67/51/21/352675121.db2.gz	WDRRGSUYLPNFIP-VXNVDRBHSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@]1(C)CC1(C)C	575560047	352675244	/nfs/dbraw/zinc/67/52/44/352675244.db2.gz	WDRRGSUYLPNFIP-IONNQARKSA-N	0	0	152.241	0.888	10	30		ACEERN
C#C[C@@H](NN)[C@]1(C)CC1(C)C	575560040	352675318	/nfs/dbraw/zinc/67/53/18/352675318.db2.gz	WDRRGSUYLPNFIP-APPZFPTMSA-N	0	0	152.241	0.888	10	30		ACEERN
C#CCC(=O)N1CCC(=O)[C@@H](C)C1	575560345	352676682	/nfs/dbraw/zinc/67/66/82/352676682.db2.gz	IZFVEPSPGBPHPV-QMMMGPOBSA-N	0	0	179.219	0.447	10	30		ACEERN
C#CCC(=O)N1CCC(=O)[C@H](C)C1	575560342	352676775	/nfs/dbraw/zinc/67/67/75/352676775.db2.gz	IZFVEPSPGBPHPV-MRVPVSSYSA-N	0	0	179.219	0.447	10	30		ACEERN
Cn1[nH]cc/c1=N\N=CC1CC1	575560900	352678996	/nfs/dbraw/zinc/67/89/96/352678996.db2.gz	HFWUMMZTQVDLRJ-GWVBEGLUSA-N	0	0	164.212	0.650	10	30		ACEERN
C=C1CCN(C(=O)c2cn[nH]n2)C1	575561016	352679180	/nfs/dbraw/zinc/67/91/80/352679180.db2.gz	RICCSQRBQDSLEN-UHFFFAOYSA-N	0	0	178.195	0.207	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C)[C@@H](C(=O)[O-])C1	575561115	352679607	/nfs/dbraw/zinc/67/96/07/352679607.db2.gz	YDMSBQBDIBIZTC-IUCAKERBSA-N	0	0	181.235	0.662	10	30		ACEERN
C#CC[N@H+]1CC[C@H](C)[C@H](C(=O)[O-])C1	575561113	352679715	/nfs/dbraw/zinc/67/97/15/352679715.db2.gz	YDMSBQBDIBIZTC-DTWKUNHWSA-N	0	0	181.235	0.662	10	30		ACEERN
C#CC[N@H+]1CC[C@@H](C)[C@H](C(=O)[O-])C1	575561117	352679867	/nfs/dbraw/zinc/67/98/67/352679867.db2.gz	YDMSBQBDIBIZTC-RKDXNWHRSA-N	0	0	181.235	0.662	10	30		ACEERN
CC#CC(=O)NC1CCC(=O)CC1	575561391	352680673	/nfs/dbraw/zinc/68/06/73/352680673.db2.gz	QAUYRWBRJXMBEY-UHFFFAOYSA-N	0	0	179.219	0.638	10	30		ACEERN
C#CCC(=O)N1CCC(=O)CC1	575561219	352680683	/nfs/dbraw/zinc/68/06/83/352680683.db2.gz	OAAMYUYYRBDLDN-UHFFFAOYSA-N	0	0	165.192	0.201	10	30		ACEERN
C#CCC(=O)N[C@H](C)C(C)=O	575561688	352682614	/nfs/dbraw/zinc/68/26/14/352682614.db2.gz	SROWJDGYEZVHTB-ZCFIWIBFSA-N	0	0	153.181	0.103	10	30		ACEERN
C#CCC(=O)N[C@@H](C)C(C)=O	575561687	352682664	/nfs/dbraw/zinc/68/26/64/352682664.db2.gz	SROWJDGYEZVHTB-LURJTMIESA-N	0	0	153.181	0.103	10	30		ACEERN
N#C[C@@H]1O[C@]12CO[C@@H](C1CC1)C2	575562010	352683938	/nfs/dbraw/zinc/68/39/38/352683938.db2.gz	DPTVBNPTJKCMAT-HRDYMLBCSA-N	0	0	165.192	0.846	10	30		ACEERN
CC[C@@H]1C[C@@]2(CO1)O[C@H]2C#N	575562057	352683976	/nfs/dbraw/zinc/68/39/76/352683976.db2.gz	LTGKPQAZHOAJPY-CSMHCCOUSA-N	0	0	153.181	0.846	10	30		ACEERN
CC[C@@H]1C[C@]2(CO1)O[C@@H]2C#N	575562056	352684033	/nfs/dbraw/zinc/68/40/33/352684033.db2.gz	LTGKPQAZHOAJPY-BWZBUEFSSA-N	0	0	153.181	0.846	10	30		ACEERN
CC[C@@H]1C[C@]2(CO1)O[C@H]2C#N	575562058	352684041	/nfs/dbraw/zinc/68/40/41/352684041.db2.gz	LTGKPQAZHOAJPY-GJMOJQLCSA-N	0	0	153.181	0.846	10	30		ACEERN
N#C[C@@H]1O[C@@]12CO[C@@H](C1CC1)C2	575562011	352684097	/nfs/dbraw/zinc/68/40/97/352684097.db2.gz	DPTVBNPTJKCMAT-VGMNWLOBSA-N	0	0	165.192	0.846	10	30		ACEERN
C#CC(=O)NC1CCC(=O)CC1	575561945	352684271	/nfs/dbraw/zinc/68/42/71/352684271.db2.gz	XGNVZGBSWKLWDI-UHFFFAOYSA-N	0	0	165.192	0.248	10	30		ACEERN
N#C[C@@H]1O[C@]12CO[C@H](C1CC1)C2	575562012	352684198	/nfs/dbraw/zinc/68/41/98/352684198.db2.gz	DPTVBNPTJKCMAT-XHNCKOQMSA-N	0	0	165.192	0.846	10	30		ACEERN
N#C[C@@H]1O[C@@]12CO[C@H](C1CC1)C2	575562009	352684251	/nfs/dbraw/zinc/68/42/51/352684251.db2.gz	DPTVBNPTJKCMAT-CIUDSAMLSA-N	0	0	165.192	0.846	10	30		ACEERN
CC[C@@H]1COC[C@@]12O[C@H]2C#N	575562156	352684853	/nfs/dbraw/zinc/68/48/53/352684853.db2.gz	VNGHCQOROXGTER-GJMOJQLCSA-N	0	0	153.181	0.704	10	30		ACEERN
CC(C)[C@@H]1COC[C@]12O[C@@H]2C#N	575562109	352684628	/nfs/dbraw/zinc/68/46/28/352684628.db2.gz	SXFZKBGROXNCTK-YIZRAAEISA-N	0	0	167.208	0.950	10	30		ACEERN
CC[C@@H]1C[C@@]2(CO1)O[C@@H]2C#N	575562059	352684692	/nfs/dbraw/zinc/68/46/92/352684692.db2.gz	LTGKPQAZHOAJPY-PRJMDXOYSA-N	0	0	153.181	0.846	10	30		ACEERN
CC(C)[C@@H]1COC[C@]12O[C@H]2C#N	575562104	352684733	/nfs/dbraw/zinc/68/47/33/352684733.db2.gz	SXFZKBGROXNCTK-CIUDSAMLSA-N	0	0	167.208	0.950	10	30		ACEERN
CC(C)[C@@H]1COC[C@@]12O[C@H]2C#N	575562107	352684738	/nfs/dbraw/zinc/68/47/38/352684738.db2.gz	SXFZKBGROXNCTK-XHNCKOQMSA-N	0	0	167.208	0.950	10	30		ACEERN
CC[C@@H]1COC[C@@]12O[C@@H]2C#N	575562152	352684755	/nfs/dbraw/zinc/68/47/55/352684755.db2.gz	VNGHCQOROXGTER-BWZBUEFSSA-N	0	0	153.181	0.704	10	30		ACEERN
C[C@H](O)CC#Cc1cc[nH]n1	575562077	352684757	/nfs/dbraw/zinc/68/47/57/352684757.db2.gz	OKYHBBIIPYJOOF-ZETCQYMHSA-N	0	0	150.181	0.532	10	30		ACEERN
C[C@@H](O)CC#Cc1cc[nH]n1	575562076	352684828	/nfs/dbraw/zinc/68/48/28/352684828.db2.gz	OKYHBBIIPYJOOF-SSDOTTSWSA-N	0	0	150.181	0.532	10	30		ACEERN
CC(C)[C@@H]1COC[C@@]12O[C@@H]2C#N	575562106	352684832	/nfs/dbraw/zinc/68/48/32/352684832.db2.gz	SXFZKBGROXNCTK-DJLDLDEBSA-N	0	0	167.208	0.950	10	30		ACEERN
CC[C@@H]1COC[C@]12O[C@@H]2C#N	575562158	352684884	/nfs/dbraw/zinc/68/48/84/352684884.db2.gz	VNGHCQOROXGTER-PRJMDXOYSA-N	0	0	153.181	0.704	10	30		ACEERN
CC[C@@H]1COC[C@]12O[C@H]2C#N	575562154	352684920	/nfs/dbraw/zinc/68/49/20/352684920.db2.gz	VNGHCQOROXGTER-CSMHCCOUSA-N	0	0	153.181	0.704	10	30		ACEERN
C#CC(=O)C1CC(OC)C1	575562258	352685370	/nfs/dbraw/zinc/68/53/70/352685370.db2.gz	ZUMZSRLRLHEMHP-UHFFFAOYSA-N	0	0	138.166	0.614	10	30		ACEERN
C=C1CN(C(=O)c2cn[nH]c2)C1	575562358	352686135	/nfs/dbraw/zinc/68/61/35/352686135.db2.gz	HVKJOPNEAXPEET-UHFFFAOYSA-N	0	0	163.180	0.422	10	30		ACEERN
Cc1c[nH]nc1C#CCCO	575562435	352686495	/nfs/dbraw/zinc/68/64/95/352686495.db2.gz	UYRUEXPDLKVRAM-UHFFFAOYSA-N	0	0	150.181	0.452	10	30		ACEERN
C#C[C@H](NN)[C@@]12CCC[C@@H]1C2	575562654	352687231	/nfs/dbraw/zinc/68/72/31/352687231.db2.gz	AIBZGZFGLRXIRC-HRDYMLBCSA-N	0	0	150.225	0.642	10	30		ACEERN
C#C[C@H](NN)[C@]12CCC[C@H]1C2	575562652	352687443	/nfs/dbraw/zinc/68/74/43/352687443.db2.gz	AIBZGZFGLRXIRC-CIUDSAMLSA-N	0	0	150.225	0.642	10	30		ACEERN
C[C@@](N)(C#N)[C@@H]1CCCCO1	575562808	352687934	/nfs/dbraw/zinc/68/79/34/352687934.db2.gz	FJFIPUYHJRZQKD-JGVFFNPUSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@](N)(C#N)[C@H]1CCCCO1	575562809	352688037	/nfs/dbraw/zinc/68/80/37/352688037.db2.gz	FJFIPUYHJRZQKD-SFYZADRCSA-N	0	0	154.213	0.796	10	30		ACEERN
C[C@@H]1COC[C@@H](C)N1C(=O)CS	575562820	352688111	/nfs/dbraw/zinc/68/81/11/352688111.db2.gz	FHVHAVGKDSGXOF-RNFRBKRXSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H]1COC[C@@H](C)N1C(=O)CS	575562819	352688144	/nfs/dbraw/zinc/68/81/44/352688144.db2.gz	FHVHAVGKDSGXOF-KNVOCYPGSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@H]1COC[C@H](C)N1C(=O)CS	575562818	352688231	/nfs/dbraw/zinc/68/82/31/352688231.db2.gz	FHVHAVGKDSGXOF-BQBZGAKWSA-N	0	0	189.280	0.552	10	30		ACEERN
C[C@](N)(C#N)[C@@H]1CCCCO1	575562853	352688251	/nfs/dbraw/zinc/68/82/51/352688251.db2.gz	FJFIPUYHJRZQKD-YUMQZZPRSA-N	0	0	154.213	0.796	10	30		ACEERN
C#CCNc1nnn(C)c1C	575563157	352689527	/nfs/dbraw/zinc/68/95/27/352689527.db2.gz	GHBCAYCYOQEAST-UHFFFAOYSA-N	0	0	150.185	0.169	10	30		ACEERN
C[S@@](=O)/N=C/c1ccc(O)c(O)c1	575563288	352690083	/nfs/dbraw/zinc/69/00/83/352690083.db2.gz	VRDQTUMSIQBTJX-OMDQHUAHSA-N	0	0	199.231	0.810	10	30		ACEERN
O=C(CS)N1CC[C@H]2C[C@H]2C1	575563422	352690116	/nfs/dbraw/zinc/69/01/16/352690116.db2.gz	KSSKDEOHJWBKAM-BQBZGAKWSA-N	0	0	171.265	0.785	10	30		ACEERN
C[S@](=O)/N=C/c1ccc(O)c(O)c1	575563287	352690227	/nfs/dbraw/zinc/69/02/27/352690227.db2.gz	VRDQTUMSIQBTJX-NEXMIYJRSA-N	0	0	199.231	0.810	10	30		ACEERN
CC[C@H](C#N)NC1CSC1	575563538	352690705	/nfs/dbraw/zinc/69/07/05/352690705.db2.gz	MVMLBOGLRQFDPX-ZCFIWIBFSA-N	0	0	156.254	0.994	10	30		ACEERN
CC[C@@H](C#N)NC1CSC1	575563537	352690923	/nfs/dbraw/zinc/69/09/23/352690923.db2.gz	MVMLBOGLRQFDPX-LURJTMIESA-N	0	0	156.254	0.994	10	30		ACEERN
O=C(CS)N1CC[C@@H]2C[C@@H]2C1	575563426	352691005	/nfs/dbraw/zinc/69/10/05/352691005.db2.gz	KSSKDEOHJWBKAM-RNFRBKRXSA-N	0	0	171.265	0.785	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCC[C@@H]2C[C@@H]21	575563753	352692042	/nfs/dbraw/zinc/69/20/42/352692042.db2.gz	UCWFNVUECZGFGR-IMSYWVGJSA-N	0	0	164.252	0.888	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCC[C@H]2C[C@H]21	575563754	352692120	/nfs/dbraw/zinc/69/21/20/352692120.db2.gz	UCWFNVUECZGFGR-JLIMGVALSA-N	0	0	164.252	0.888	10	30		ACEERN
C[C@H]1COC[C@H]1OC(=O)CS	575563740	352692131	/nfs/dbraw/zinc/69/21/31/352692131.db2.gz	TVLKMMYVDAQUOU-NTSWFWBYSA-N	0	0	176.237	0.494	10	30		ACEERN
C#C[C@@H](C[C@@H]1CC1(F)F)NN	575563696	352692139	/nfs/dbraw/zinc/69/21/39/352692139.db2.gz	QSAURDNUFPMVPU-RITPCOANSA-N	0	0	160.167	0.497	10	30		ACEERN
C[C@@H]1COC[C@@H]1OC(=O)CS	575563742	352692181	/nfs/dbraw/zinc/69/21/81/352692181.db2.gz	TVLKMMYVDAQUOU-RITPCOANSA-N	0	0	176.237	0.494	10	30		ACEERN
C[C@H]1COC[C@@H]1OC(=O)CS	575563743	352692197	/nfs/dbraw/zinc/69/21/97/352692197.db2.gz	TVLKMMYVDAQUOU-WDSKDSINSA-N	0	0	176.237	0.494	10	30		ACEERN
C#C[C@@H](C[C@H]1CC1(F)F)NN	575563697	352692312	/nfs/dbraw/zinc/69/23/12/352692312.db2.gz	QSAURDNUFPMVPU-WDSKDSINSA-N	0	0	160.167	0.497	10	30		ACEERN
C#C[C@H](C[C@@H]1CC1(F)F)NN	575563695	352692318	/nfs/dbraw/zinc/69/23/18/352692318.db2.gz	QSAURDNUFPMVPU-PHDIDXHHSA-N	0	0	160.167	0.497	10	30		ACEERN
C[C@@H]1COC[C@H]1OC(=O)CS	575563741	352692358	/nfs/dbraw/zinc/69/23/58/352692358.db2.gz	TVLKMMYVDAQUOU-PHDIDXHHSA-N	0	0	176.237	0.494	10	30		ACEERN
CCN1CCN(CCS)C1=O	575563731	352692393	/nfs/dbraw/zinc/69/23/93/352692393.db2.gz	SQCYTKZJYYNMQS-UHFFFAOYSA-N	0	0	174.269	0.674	10	30		ACEERN
C#C[C@H](C[C@H]1CC1(F)F)NN	575563694	352692396	/nfs/dbraw/zinc/69/23/96/352692396.db2.gz	QSAURDNUFPMVPU-NTSWFWBYSA-N	0	0	160.167	0.497	10	30		ACEERN
O=C(CS)N1CCC[C@@H](F)C1	575563880	352692859	/nfs/dbraw/zinc/69/28/59/352692859.db2.gz	YDCYIIKTDARZKT-ZCFIWIBFSA-N	0	0	177.244	0.877	10	30		ACEERN
O=C(CS)N1CCC[C@H](F)C1	575563879	352692866	/nfs/dbraw/zinc/69/28/66/352692866.db2.gz	YDCYIIKTDARZKT-LURJTMIESA-N	0	0	177.244	0.877	10	30		ACEERN
O=C(CS)N1CC[C@H](F)C1	575563805	352692896	/nfs/dbraw/zinc/69/28/96/352692896.db2.gz	VLTNILDOJUVWCQ-YFKPBYRVSA-N	0	0	163.217	0.487	10	30		ACEERN
O=C(CS)N1CC[C@@H](F)C1	575563804	352693003	/nfs/dbraw/zinc/69/30/03/352693003.db2.gz	VLTNILDOJUVWCQ-RXMQYKEDSA-N	0	0	163.217	0.487	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@@H]2C[C@@H]2C1	575563934	352693477	/nfs/dbraw/zinc/69/34/77/352693477.db2.gz	ZRUDSSTTWOCPMH-KDXUFGMBSA-N	0	0	150.225	0.498	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1C[C@@H]2C[C@@H]2C1	575563942	352693479	/nfs/dbraw/zinc/69/34/79/352693479.db2.gz	ZRUDSSTTWOCPMH-RYPBNFRJSA-N	0	0	150.225	0.498	10	30		ACEERN
C[C@@H](C#N)NC1CSC1	575563947	352693619	/nfs/dbraw/zinc/69/36/19/352693619.db2.gz	ZTRYNCBMVYKTFR-YFKPBYRVSA-N	0	0	142.227	0.603	10	30		ACEERN
C[C@H](C#N)NC1CSC1	575563944	352693766	/nfs/dbraw/zinc/69/37/66/352693766.db2.gz	ZTRYNCBMVYKTFR-RXMQYKEDSA-N	0	0	142.227	0.603	10	30		ACEERN
O=c1cccc(C#CC2(O)CC2)[nH]1	575564427	352695590	/nfs/dbraw/zinc/69/55/90/352695590.db2.gz	PWLMOPZKZYOKSK-UHFFFAOYSA-N	0	0	175.187	0.664	10	30		ACEERN
N#Cc1cccn1Cc1nc[nH]n1	575564339	352695838	/nfs/dbraw/zinc/69/58/38/352695838.db2.gz	FGSXCMOFOAFHRG-UHFFFAOYSA-N	0	0	173.179	0.526	10	30		ACEERN
C#CC[C@@H](O)c1nc(C)c[nH]1	575564583	352696752	/nfs/dbraw/zinc/69/67/52/352696752.db2.gz	HPLQDUBPPQLKRK-SSDOTTSWSA-N	0	0	150.181	0.775	10	30		ACEERN
C#CC[C@H](O)c1nc(C)c[nH]1	575564586	352696998	/nfs/dbraw/zinc/69/69/98/352696998.db2.gz	HPLQDUBPPQLKRK-ZETCQYMHSA-N	0	0	150.181	0.775	10	30		ACEERN
Cn1cnnc1CC1=CC(=O)CC1	575564891	352697847	/nfs/dbraw/zinc/69/78/47/352697847.db2.gz	JKTWTWKMGBJMDB-UHFFFAOYSA-N	0	0	177.207	0.647	10	30		ACEERN
CCCn1nnnc1CS	575565067	352699192	/nfs/dbraw/zinc/69/91/92/352699192.db2.gz	BIWNAKGUTKECQD-UHFFFAOYSA-N	0	0	158.230	0.513	10	30		ACEERN
N#C[C@H]1CCN(C(=O)CS)C1	575565165	352699996	/nfs/dbraw/zinc/69/99/96/352699996.db2.gz	DXQMQWMAERAARX-ZCFIWIBFSA-N	0	0	170.237	0.288	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CNCC1(F)F	575565169	352700038	/nfs/dbraw/zinc/70/00/38/352700038.db2.gz	FLEIHTZKUDTWEN-LURJTMIESA-N	0	0	175.178	0.986	10	30		ACEERN
C=CC(=O)[C@H]1CNCC1(F)F	575565185	352700096	/nfs/dbraw/zinc/70/00/96/352700096.db2.gz	GTYRNAOWSSMODO-RXMQYKEDSA-N	0	0	161.151	0.596	10	30		ACEERN
C=CC(=O)[C@@H]1CNCC1(F)F	575565186	352700165	/nfs/dbraw/zinc/70/01/65/352700165.db2.gz	GTYRNAOWSSMODO-YFKPBYRVSA-N	0	0	161.151	0.596	10	30		ACEERN
C=C(C)C(=O)[C@H]1CNCC1(F)F	575565170	352700194	/nfs/dbraw/zinc/70/01/94/352700194.db2.gz	FLEIHTZKUDTWEN-ZCFIWIBFSA-N	0	0	175.178	0.986	10	30		ACEERN
N#C[C@@H]1CCN(C(=O)CS)C1	575565164	352700199	/nfs/dbraw/zinc/70/01/99/352700199.db2.gz	DXQMQWMAERAARX-LURJTMIESA-N	0	0	170.237	0.288	10	30		ACEERN
O=C(CS)N1C[C@@H]2CCC[C@H]21	575565466	352701336	/nfs/dbraw/zinc/70/13/36/352701336.db2.gz	KYSIKOZBOQHFMS-NKWVEPMBSA-N	0	0	171.265	0.927	10	30		ACEERN
O=C(CS)N1C[C@H]2CCC[C@@H]21	575565468	352701393	/nfs/dbraw/zinc/70/13/93/352701393.db2.gz	KYSIKOZBOQHFMS-RQJHMYQMSA-N	0	0	171.265	0.927	10	30		ACEERN
O=C(CS)N1C[C@@H]2CCC[C@@H]21	575565465	352701444	/nfs/dbraw/zinc/70/14/44/352701444.db2.gz	KYSIKOZBOQHFMS-BQBZGAKWSA-N	0	0	171.265	0.927	10	30		ACEERN
N#C[C@@]1(CC2(O)CCC2)CCCN1	575565409	352701447	/nfs/dbraw/zinc/70/14/47/352701447.db2.gz	OLNMTWABRGQQPY-VIFPVBQESA-N	0	0	180.251	0.937	10	30		ACEERN
O=C(CS)N1C[C@H]2CCC[C@H]21	575565467	352701518	/nfs/dbraw/zinc/70/15/18/352701518.db2.gz	KYSIKOZBOQHFMS-RNFRBKRXSA-N	0	0	171.265	0.927	10	30		ACEERN
N#C[C@]1(CC2(O)CCC2)CCCN1	575565404	352701580	/nfs/dbraw/zinc/70/15/80/352701580.db2.gz	OLNMTWABRGQQPY-SECBINFHSA-N	0	0	180.251	0.937	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CC12CCOCC2	575565577	352702093	/nfs/dbraw/zinc/70/20/93/352702093.db2.gz	LMEBVFFTSNOVFR-IUCAKERBSA-N	0	0	180.251	0.268	10	30		ACEERN
C#C[C@H](NN)[C@H]1CC12CCOCC2	575565570	352702123	/nfs/dbraw/zinc/70/21/23/352702123.db2.gz	LMEBVFFTSNOVFR-BDAKNGLRSA-N	0	0	180.251	0.268	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CC12CCOCC2	575565574	352702261	/nfs/dbraw/zinc/70/22/61/352702261.db2.gz	LMEBVFFTSNOVFR-DTWKUNHWSA-N	0	0	180.251	0.268	10	30		ACEERN
C[C@H]1CN(CC=O)[C@@H]1C	575565721	352702939	/nfs/dbraw/zinc/70/29/39/352702939.db2.gz	PRUBGHUNGRMEFT-NKWVEPMBSA-N	0	0	127.187	0.526	10	30		ACEERN
C[C@H]1CN(CC=O)[C@H]1C	575565720	352702975	/nfs/dbraw/zinc/70/29/75/352702975.db2.gz	PRUBGHUNGRMEFT-BQBZGAKWSA-N	0	0	127.187	0.526	10	30		ACEERN
C[C@H]1[C@H](C)CN1CC=O	575565723	352703617	/nfs/dbraw/zinc/70/36/17/352703617.db2.gz	PRUBGHUNGRMEFT-RQJHMYQMSA-N	0	0	127.187	0.526	10	30		ACEERN
C[C@@H]1CN(CC=O)[C@@H]1C	575565722	352703783	/nfs/dbraw/zinc/70/37/83/352703783.db2.gz	PRUBGHUNGRMEFT-RNFRBKRXSA-N	0	0	127.187	0.526	10	30		ACEERN
C[C@@H](S)C(=O)N1CC2(COC2)C1	575565928	352704123	/nfs/dbraw/zinc/70/41/23/352704123.db2.gz	NDKCFANYOGETLR-ZCFIWIBFSA-N	0	0	187.264	0.164	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1	575565996	352704153	/nfs/dbraw/zinc/70/41/53/352704153.db2.gz	CNHPZDFLAVQJDG-SVRRBLITSA-N	0	0	171.171	0.165	10	30		ACEERN
C#CC[C@@]1(C(=O)[O-])C[C@H](F)C[NH2+]1	575565998	352704159	/nfs/dbraw/zinc/70/41/59/352704159.db2.gz	CNHPZDFLAVQJDG-XPUUQOCRSA-N	0	0	171.171	0.165	10	30		ACEERN
C[C@H](S)C(=O)N1CC2(COC2)C1	575565924	352704187	/nfs/dbraw/zinc/70/41/87/352704187.db2.gz	NDKCFANYOGETLR-LURJTMIESA-N	0	0	187.264	0.164	10	30		ACEERN
C#CC[C@]1(C(=O)[O-])C[C@H](F)C[NH2+]1	575565995	352704207	/nfs/dbraw/zinc/70/42/07/352704207.db2.gz	CNHPZDFLAVQJDG-POYBYMJQSA-N	0	0	171.171	0.165	10	30		ACEERN
C#CC[C@]1(C(=O)[O-])C[C@@H](F)C[NH2+]1	575565977	352704415	/nfs/dbraw/zinc/70/44/15/352704415.db2.gz	CNHPZDFLAVQJDG-HTRCEHHLSA-N	0	0	171.171	0.165	10	30		ACEERN
C#CC(=O)[C@H]1CNCC1(F)F	575566122	352704874	/nfs/dbraw/zinc/70/48/74/352704874.db2.gz	QFGGKLCVUSMUIL-RXMQYKEDSA-N	0	0	159.135	0.043	10	30		ACEERN
C#CC(=O)[C@@H]1CNCC1(F)F	575566123	352705049	/nfs/dbraw/zinc/70/50/49/352705049.db2.gz	QFGGKLCVUSMUIL-YFKPBYRVSA-N	0	0	159.135	0.043	10	30		ACEERN
C#C[C@H](NN)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	575566033	352705124	/nfs/dbraw/zinc/70/51/24/352705124.db2.gz	OWAXHDPNNQMNOF-YWIQKCBGSA-N	0	0	186.205	0.743	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F	575566026	352705219	/nfs/dbraw/zinc/70/52/19/352705219.db2.gz	OWAXHDPNNQMNOF-ULAWRXDQSA-N	0	0	186.205	0.743	10	30		ACEERN
Cc1nc(CCC=O)n(C)n1	575566233	352705671	/nfs/dbraw/zinc/70/56/71/352705671.db2.gz	SAOKTVYXVVRHAG-UHFFFAOYSA-N	0	0	153.185	0.255	10	30		ACEERN
O=C(CS)N1CC[C@@H]2C[C@@H]21	575566387	352706259	/nfs/dbraw/zinc/70/62/59/352706259.db2.gz	RJEZCBVRARAVLL-RITPCOANSA-N	0	0	157.238	0.537	10	30		ACEERN
O=C(CS)N1CC[C@H]2C[C@H]21	575566379	352706284	/nfs/dbraw/zinc/70/62/84/352706284.db2.gz	RJEZCBVRARAVLL-NTSWFWBYSA-N	0	0	157.238	0.537	10	30		ACEERN
C[C@@H](O)CC#Cc1c[nH]cn1	575566381	352706295	/nfs/dbraw/zinc/70/62/95/352706295.db2.gz	CVIGAYBTZGWFAX-SSDOTTSWSA-N	0	0	150.181	0.532	10	30		ACEERN
C[C@H](O)CC#Cc1c[nH]cn1	575566382	352706409	/nfs/dbraw/zinc/70/64/09/352706409.db2.gz	CVIGAYBTZGWFAX-ZETCQYMHSA-N	0	0	150.181	0.532	10	30		ACEERN
C#CCC(=O)[C@@H]1CNCC1(F)F	575566459	352707059	/nfs/dbraw/zinc/70/70/59/352707059.db2.gz	SDTSXYYGDFNDCO-LURJTMIESA-N	0	0	173.162	0.434	10	30		ACEERN
C[C@@]1(C#N)CCN(C(=O)CS)C1	575566488	352707070	/nfs/dbraw/zinc/70/70/70/352707070.db2.gz	SOQBDRYXQWUMRN-QMMMGPOBSA-N	0	0	184.264	0.678	10	30		ACEERN
C#CCC(=O)[C@H]1CNCC1(F)F	575566460	352707163	/nfs/dbraw/zinc/70/71/63/352707163.db2.gz	SDTSXYYGDFNDCO-ZCFIWIBFSA-N	0	0	173.162	0.434	10	30		ACEERN
C[C@]1(C#N)CCN(C(=O)CS)C1	575566486	352707207	/nfs/dbraw/zinc/70/72/07/352707207.db2.gz	SOQBDRYXQWUMRN-MRVPVSSYSA-N	0	0	184.264	0.678	10	30		ACEERN
Cc1nc(C#N)n(C[C@H]2CO2)c1C	575566541	352707881	/nfs/dbraw/zinc/70/78/81/352707881.db2.gz	KDZWENVWHUZVJV-QMMMGPOBSA-N	0	0	177.207	0.770	10	30		ACEERN
Cc1nc(C#N)n(C[C@@H]2CO2)c1C	575566538	352708002	/nfs/dbraw/zinc/70/80/02/352708002.db2.gz	KDZWENVWHUZVJV-MRVPVSSYSA-N	0	0	177.207	0.770	10	30		ACEERN
CCOC(=O)C#Cc1n[nH]cc1C	575567027	352709358	/nfs/dbraw/zinc/70/93/58/352709358.db2.gz	HGMUSYOHKCWPPP-UHFFFAOYSA-N	0	0	178.191	0.633	10	30		ACEERN
CS[C@@H]1CC[C@@H]1NCC#N	575567116	352709864	/nfs/dbraw/zinc/70/98/64/352709864.db2.gz	XLUVHHDUQVOIKW-NKWVEPMBSA-N	0	0	156.254	0.994	10	30		ACEERN
CS[C@H]1CC[C@H]1NCC#N	575567121	352710011	/nfs/dbraw/zinc/71/00/11/352710011.db2.gz	XLUVHHDUQVOIKW-RQJHMYQMSA-N	0	0	156.254	0.994	10	30		ACEERN
CS[C@H]1CC[C@@H]1NCC#N	575567113	352710285	/nfs/dbraw/zinc/71/02/85/352710285.db2.gz	XLUVHHDUQVOIKW-BQBZGAKWSA-N	0	0	156.254	0.994	10	30		ACEERN
O=C(NO)c1cc(O)ccc1F	575567607	352712556	/nfs/dbraw/zinc/71/25/56/352712556.db2.gz	VQGZFKVCYGXNRW-UHFFFAOYSA-N	0	0	171.127	0.650	10	30		ACEERN
COCC#CCNc1cnn(C)c1	575567646	352712559	/nfs/dbraw/zinc/71/25/59/352712559.db2.gz	ZNQAARNDFSBRJN-UHFFFAOYSA-N	0	0	179.223	0.482	10	30		ACEERN
CN=C1NC(=O)[C@H]([C@H]2CC2(C)C)N1	575567651	352712724	/nfs/dbraw/zinc/71/27/24/352712724.db2.gz	WLFQDHCWEYNRLI-RITPCOANSA-N	0	0	181.239	0.106	10	30		ACEERN
CN=C1NC(=O)[C@H]([C@@H]2CC2(C)C)N1	575567652	352712755	/nfs/dbraw/zinc/71/27/55/352712755.db2.gz	WLFQDHCWEYNRLI-WDSKDSINSA-N	0	0	181.239	0.106	10	30		ACEERN
C=C1CCN(C(=O)c2cn[nH]c2)C1	575567851	352713323	/nfs/dbraw/zinc/71/33/23/352713323.db2.gz	AUKQHBWFEAFEPF-UHFFFAOYSA-N	0	0	177.207	0.812	10	30		ACEERN
CC1(O)CCC(NCC#N)CC1	575568153	352715251	/nfs/dbraw/zinc/71/52/51/352715251.db2.gz	DYRLZESOFUOLPJ-UHFFFAOYSA-N	0	0	168.240	0.793	10	30		ACEERN
O=C(CS)N1C[C@H]2CC[C@@H]2C1	575568509	352717140	/nfs/dbraw/zinc/71/71/40/352717140.db2.gz	DWVZYMPRWYPYTH-RNFRBKRXSA-N	0	0	171.265	0.785	10	30		ACEERN
O=C(CS)N1C[C@H]2CC[C@H]2C1	575568508	352717210	/nfs/dbraw/zinc/71/72/10/352717210.db2.gz	DWVZYMPRWYPYTH-KNVOCYPGSA-N	0	0	171.265	0.785	10	30		ACEERN
O=C(CS)N1C[C@@H]2CC[C@H]2C1	575568507	352717215	/nfs/dbraw/zinc/71/72/15/352717215.db2.gz	DWVZYMPRWYPYTH-BQBZGAKWSA-N	0	0	171.265	0.785	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCCSCC1	575568942	352718455	/nfs/dbraw/zinc/71/84/55/352718455.db2.gz	IJXPEISKRFXWHR-BDAKNGLRSA-N	0	0	184.308	0.985	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCCSCC1	575568956	352718597	/nfs/dbraw/zinc/71/85/97/352718597.db2.gz	IJXPEISKRFXWHR-DTWKUNHWSA-N	0	0	184.308	0.985	10	30		ACEERN
SC/C=C/Cn1ccnn1	575568832	352718629	/nfs/dbraw/zinc/71/86/29/352718629.db2.gz	IFILNIDITRFJLB-OWOJBTEDSA-N	0	0	155.226	0.764	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@H](F)C1	575568870	352718634	/nfs/dbraw/zinc/71/86/34/352718634.db2.gz	IGRMXXMLEGIJEH-NTSWFWBYSA-N	0	0	177.244	0.875	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@H](F)C1	575568911	352718637	/nfs/dbraw/zinc/71/86/37/352718637.db2.gz	IGRMXXMLEGIJEH-RITPCOANSA-N	0	0	177.244	0.875	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@H](F)C1	575568933	352718647	/nfs/dbraw/zinc/71/86/47/352718647.db2.gz	IGRMXXMLEGIJEH-WDSKDSINSA-N	0	0	177.244	0.875	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@@H](F)C1	575568908	352718674	/nfs/dbraw/zinc/71/86/74/352718674.db2.gz	IGRMXXMLEGIJEH-PHDIDXHHSA-N	0	0	177.244	0.875	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@H](C#N)C1	575569043	352719073	/nfs/dbraw/zinc/71/90/73/352719073.db2.gz	IYYLGQYNCGEDLA-RNFRBKRXSA-N	0	0	184.264	0.677	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCCSCC1	575568968	352719075	/nfs/dbraw/zinc/71/90/75/352719075.db2.gz	IJXPEISKRFXWHR-RKDXNWHRSA-N	0	0	184.308	0.985	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@H](C#N)C1	575569036	352719110	/nfs/dbraw/zinc/71/91/10/352719110.db2.gz	IYYLGQYNCGEDLA-BQBZGAKWSA-N	0	0	184.264	0.677	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@H](C#N)C1	575569041	352719132	/nfs/dbraw/zinc/71/91/32/352719132.db2.gz	IYYLGQYNCGEDLA-NKWVEPMBSA-N	0	0	184.264	0.677	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCCSCC1	575568966	352719247	/nfs/dbraw/zinc/71/92/47/352719247.db2.gz	IJXPEISKRFXWHR-IUCAKERBSA-N	0	0	184.308	0.985	10	30		ACEERN
N#CC1CC[NH+](/C=C/C(=O)[O-])CC1	575569252	352719684	/nfs/dbraw/zinc/71/96/84/352719684.db2.gz	BAEXITKYFIOWOF-ZZXKWVIFSA-N	0	0	180.207	0.820	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@H]2C[C@H]21	575569423	352720225	/nfs/dbraw/zinc/72/02/25/352720225.db2.gz	JKCAOPGWMBQAQI-LYFYHCNISA-N	0	0	171.265	0.926	10	30		ACEERN
C[C@@H](S)C(=O)N1CC[C@@H](C#N)C1	575569421	352720306	/nfs/dbraw/zinc/72/03/06/352720306.db2.gz	IYYLGQYNCGEDLA-RQJHMYQMSA-N	0	0	184.264	0.677	10	30		ACEERN
C[C@H](S)C(=O)N1CC[C@@H]2C[C@@H]21	575569425	352720531	/nfs/dbraw/zinc/72/05/31/352720531.db2.gz	JKCAOPGWMBQAQI-XVMARJQXSA-N	0	0	171.265	0.926	10	30		ACEERN
N#CCNCc1ccsn1	575569356	352720574	/nfs/dbraw/zinc/72/05/74/352720574.db2.gz	UBBQUCLICGERDN-UHFFFAOYSA-N	0	0	153.210	0.756	10	30		ACEERN
CN1CCC(=O)N(CCS)C1=O	575569482	352721277	/nfs/dbraw/zinc/72/12/77/352721277.db2.gz	KQMYEXMKWQRTBD-UHFFFAOYSA-N	0	0	188.252	0.200	10	30		ACEERN
CCO[C@@H]1CS(=O)(=O)C[C@H]1S	575569732	352721783	/nfs/dbraw/zinc/72/17/83/352721783.db2.gz	MMQMMYBAMSPGGF-PHDIDXHHSA-N	0	0	196.293	0.118	10	30		ACEERN
C[C@@H](C#N)NC1CC(CO)C1	575569708	352721849	/nfs/dbraw/zinc/72/18/49/352721849.db2.gz	INYYGCOQWIIKIN-KKMMWDRVSA-N	0	0	154.213	0.259	10	30		ACEERN
CCO[C@H]1CS(=O)(=O)C[C@H]1S	575569730	352721885	/nfs/dbraw/zinc/72/18/85/352721885.db2.gz	MMQMMYBAMSPGGF-NTSWFWBYSA-N	0	0	196.293	0.118	10	30		ACEERN
C[C@H](C#N)NC1CC(CO)C1	575569699	352721996	/nfs/dbraw/zinc/72/19/96/352721996.db2.gz	INYYGCOQWIIKIN-JECWYVHBSA-N	0	0	154.213	0.259	10	30		ACEERN
CCO[C@@H]1CS(=O)(=O)C[C@@H]1S	575569735	352722010	/nfs/dbraw/zinc/72/20/10/352722010.db2.gz	MMQMMYBAMSPGGF-RITPCOANSA-N	0	0	196.293	0.118	10	30		ACEERN
CCO[C@H]1CS(=O)(=O)C[C@@H]1S	575569756	352722692	/nfs/dbraw/zinc/72/26/92/352722692.db2.gz	MMQMMYBAMSPGGF-WDSKDSINSA-N	0	0	196.293	0.118	10	30		ACEERN
C=C(C[NH+]1CC(C)C1)C(=O)[O-]	575570030	352724303	/nfs/dbraw/zinc/72/43/03/352724303.db2.gz	JPJCBWRXKBKKRB-UHFFFAOYSA-N	0	0	155.197	0.579	10	30		ACEERN
N#C[C@H]1CCCN(C(=O)CS)C1	575570230	352724702	/nfs/dbraw/zinc/72/47/02/352724702.db2.gz	QWPBJDRKLYRBJF-SSDOTTSWSA-N	0	0	184.264	0.678	10	30		ACEERN
N#C[C@@H]1CCCN(C(=O)CS)C1	575570238	352724830	/nfs/dbraw/zinc/72/48/30/352724830.db2.gz	QWPBJDRKLYRBJF-ZETCQYMHSA-N	0	0	184.264	0.678	10	30		ACEERN
C#C[C@@H](N)c1ccns1	575570528	352726179	/nfs/dbraw/zinc/72/61/79/352726179.db2.gz	YOIDDYXKQYIADC-RXMQYKEDSA-N	0	0	138.195	0.776	10	30		ACEERN
C#C[C@H](N)c1ccns1	575570538	352726219	/nfs/dbraw/zinc/72/62/19/352726219.db2.gz	YOIDDYXKQYIADC-YFKPBYRVSA-N	0	0	138.195	0.776	10	30		ACEERN
SCCN1CC2(CCCO2)C1	575570748	352727490	/nfs/dbraw/zinc/72/74/90/352727490.db2.gz	OBCHDRWWMYLUBO-UHFFFAOYSA-N	0	0	173.281	0.781	10	30		ACEERN
C=C[C@H](NN)[C@H]1COC[C@@H]1C	575570990	352728942	/nfs/dbraw/zinc/72/89/42/352728942.db2.gz	QGAUCPQBSYVFSM-FXQIFTODSA-N	0	0	156.229	0.287	10	30		ACEERN
O=C(CCS)N1CC[C@H]2C[C@H]21	575570967	352728965	/nfs/dbraw/zinc/72/89/65/352728965.db2.gz	ZREDFLHZSWSVNE-NKWVEPMBSA-N	0	0	171.265	0.927	10	30		ACEERN
C=C[C@H](NN)[C@H]1COC[C@H]1C	575570983	352729078	/nfs/dbraw/zinc/72/90/78/352729078.db2.gz	QGAUCPQBSYVFSM-CSMHCCOUSA-N	0	0	156.229	0.287	10	30		ACEERN
C=C[C@H](NN)[C@@H]1COC[C@@H]1C	575570999	352729101	/nfs/dbraw/zinc/72/91/01/352729101.db2.gz	QGAUCPQBSYVFSM-RNJXMRFFSA-N	0	0	156.229	0.287	10	30		ACEERN
O=C(CCS)N1CC[C@@H]2C[C@@H]21	575570971	352729111	/nfs/dbraw/zinc/72/91/11/352729111.db2.gz	ZREDFLHZSWSVNE-RQJHMYQMSA-N	0	0	171.265	0.927	10	30		ACEERN
C=C[C@H](NN)[C@@H]1COC[C@H]1C	575570998	352729126	/nfs/dbraw/zinc/72/91/26/352729126.db2.gz	QGAUCPQBSYVFSM-PRJMDXOYSA-N	0	0	156.229	0.287	10	30		ACEERN
C[C@@H]1CCCCN(C[C@H](N)C#N)C1	575571452	352731050	/nfs/dbraw/zinc/73/10/50/352731050.db2.gz	PAVFACMESAFYNC-NXEZZACHSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@@H]1CCCCN(C[C@@H](N)C#N)C1	575571460	352731201	/nfs/dbraw/zinc/73/12/01/352731201.db2.gz	PAVFACMESAFYNC-ZJUUUORDSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@H]1CCCCN(C[C@H](N)C#N)C1	575571457	352731243	/nfs/dbraw/zinc/73/12/43/352731243.db2.gz	PAVFACMESAFYNC-VHSXEESVSA-N	0	0	181.283	0.959	10	30		ACEERN
C[C@H]1CCCCN(C[C@@H](N)C#N)C1	575571454	352731310	/nfs/dbraw/zinc/73/13/10/352731310.db2.gz	PAVFACMESAFYNC-UWVGGRQHSA-N	0	0	181.283	0.959	10	30		ACEERN
SCC1(Cn2ccnn2)CC1	575571604	352731653	/nfs/dbraw/zinc/73/16/53/352731653.db2.gz	ZPYQDCDFVVKRRS-UHFFFAOYSA-N	0	0	169.253	0.988	10	30		ACEERN
O=CC[C@H](O)[C@@H]1CC12CC2	575571784	352732344	/nfs/dbraw/zinc/73/23/44/352732344.db2.gz	OJMOATDCNMKPLX-BQBZGAKWSA-N	0	0	140.182	0.736	10	30		ACEERN
O=CC[C@@H](O)[C@H]1CC12CC2	575571789	352732480	/nfs/dbraw/zinc/73/24/80/352732480.db2.gz	OJMOATDCNMKPLX-RNFRBKRXSA-N	0	0	140.182	0.736	10	30		ACEERN
O=CC[C@H](O)[C@H]1CC12CC2	575571791	352732487	/nfs/dbraw/zinc/73/24/87/352732487.db2.gz	OJMOATDCNMKPLX-RQJHMYQMSA-N	0	0	140.182	0.736	10	30		ACEERN
O=CC[C@@H](O)[C@@H]1CC12CC2	575571786	352732513	/nfs/dbraw/zinc/73/25/13/352732513.db2.gz	OJMOATDCNMKPLX-NKWVEPMBSA-N	0	0	140.182	0.736	10	30		ACEERN
C#CC[N@H+]1C[C@H]2C[C@@]2(C(=O)[O-])C1	575571996	352733996	/nfs/dbraw/zinc/73/39/96/352733996.db2.gz	SCUYFFXCLZCKTN-VXNVDRBHSA-N	0	0	165.192	0.026	10	30		ACEERN
C#CC[N@H+]1C[C@@H]2C[C@]2(C(=O)[O-])C1	575571994	352734180	/nfs/dbraw/zinc/73/41/80/352734180.db2.gz	SCUYFFXCLZCKTN-CBAPKCEASA-N	0	0	165.192	0.026	10	30		ACEERN
CC#CC[N@@H+]1C[C@@H]2C[C@]2(C(=O)[O-])C1	575572418	352735867	/nfs/dbraw/zinc/73/58/67/352735867.db2.gz	VHCWOYPGKVYIIY-WPRPVWTQSA-N	0	0	179.219	0.416	10	30		ACEERN
C=CC(=O)Cc1nncn1C	575572286	352736134	/nfs/dbraw/zinc/73/61/34/352736134.db2.gz	QZNDSGSXZGPCLV-UHFFFAOYSA-N	0	0	151.169	0.113	10	30		ACEERN
CC#CC[N@@H+]1C[C@H]2C[C@@]2(C(=O)[O-])C1	575572415	352736219	/nfs/dbraw/zinc/73/62/19/352736219.db2.gz	VHCWOYPGKVYIIY-PSASIEDQSA-N	0	0	179.219	0.416	10	30		ACEERN
C#CC(=O)NC[C@H]1CCOC1(C)C	575572495	352736885	/nfs/dbraw/zinc/73/68/85/352736885.db2.gz	OPFLQAIOHFJIOL-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CC(=O)NC[C@@H]1CCOC1(C)C	575572496	352736913	/nfs/dbraw/zinc/73/69/13/352736913.db2.gz	OPFLQAIOHFJIOL-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
CNC(=O)N(C)C(C)(C)C#N	575573197	352740051	/nfs/dbraw/zinc/74/00/51/352740051.db2.gz	ZJFWEOBPAUMXRV-UHFFFAOYSA-N	0	0	155.201	0.560	10	30		ACEERN
CNC(=O)N(C)C1(C#N)CC1	575573235	352740089	/nfs/dbraw/zinc/74/00/89/352740089.db2.gz	ZQXLWMWDCIANBV-UHFFFAOYSA-N	0	0	153.185	0.314	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@@H](O)CC=O	575573558	352741530	/nfs/dbraw/zinc/74/15/30/352741530.db2.gz	YJAWUHRIZAEUST-VQVTYTSYSA-N	0	0	128.171	0.592	10	30		ACEERN
C[C@@H]1C[C@@H]1[C@H](O)CC=O	575573555	352741808	/nfs/dbraw/zinc/74/18/08/352741808.db2.gz	YJAWUHRIZAEUST-DSYKOEDSSA-N	0	0	128.171	0.592	10	30		ACEERN
N#C[C@@H]1CCCN(/C=C/C(=O)[O-])C1	575573471	352741888	/nfs/dbraw/zinc/74/18/88/352741888.db2.gz	WGNVZEAXYYXNNU-WGAJWPLOSA-N	0	0	180.207	0.820	10	30		ACEERN
C[C@@H]1C[C@H]1[C@@H](O)CC=O	575573557	352741899	/nfs/dbraw/zinc/74/18/99/352741899.db2.gz	YJAWUHRIZAEUST-QYNIQEEDSA-N	0	0	128.171	0.592	10	30		ACEERN
N#C[C@H]1CCCN(/C=C/C(=O)[O-])C1	575573470	352741919	/nfs/dbraw/zinc/74/19/19/352741919.db2.gz	WGNVZEAXYYXNNU-RYEJSQLPSA-N	0	0	180.207	0.820	10	30		ACEERN
C[C@@H]1C[C@H]1[C@H](O)CC=O	575573556	352741968	/nfs/dbraw/zinc/74/19/68/352741968.db2.gz	YJAWUHRIZAEUST-FSDSQADBSA-N	0	0	128.171	0.592	10	30		ACEERN
CCC(=O)C(=N)C(F)(F)F	575573811	352742943	/nfs/dbraw/zinc/74/29/43/352742943.db2.gz	BNPZBEFQYNIIRY-BYPYZUCNSA-N	0	0	153.103	0.631	10	30		ACEERN
CCC(=O)C(=N)C(F)(F)F	575573818	352743245	/nfs/dbraw/zinc/74/32/45/352743245.db2.gz	BNPZBEFQYNIIRY-SCSAIBSYSA-N	0	0	153.103	0.631	10	30		ACEERN
CC1(C)C[C@@H]1[C@@H](N)C#N	575574137	352744331	/nfs/dbraw/zinc/74/43/31/352744331.db2.gz	JEOIYMFWIUDJCF-RITPCOANSA-N	0	0	124.187	0.883	10	30		ACEERN
CC1(C)C[C@H]1[C@@H](N)C#N	575574138	352744553	/nfs/dbraw/zinc/74/45/53/352744553.db2.gz	JEOIYMFWIUDJCF-WDSKDSINSA-N	0	0	124.187	0.883	10	30		ACEERN
CC1(C)C[C@H]1[C@H](N)C#N	575574135	352744692	/nfs/dbraw/zinc/74/46/92/352744692.db2.gz	JEOIYMFWIUDJCF-NTSWFWBYSA-N	0	0	124.187	0.883	10	30		ACEERN
C=CC(=O)C(=N)C(F)(F)F	575574488	352745751	/nfs/dbraw/zinc/74/57/51/352745751.db2.gz	WESCBBJPSXCICW-BYPYZUCNSA-N	0	0	151.087	0.078	10	30		ACEERN
C=CC(=O)C(=N)C(F)(F)F	575574489	352746209	/nfs/dbraw/zinc/74/62/09/352746209.db2.gz	WESCBBJPSXCICW-SCSAIBSYSA-N	0	0	151.087	0.078	10	30		ACEERN
C#CCn1cc(C)[nH]c1=O	575574583	352746458	/nfs/dbraw/zinc/74/64/58/352746458.db2.gz	CVZDMRUAQNNQAJ-UHFFFAOYSA-N	0	0	136.154	0.530	10	30		ACEERN
C#C[C@@H](O)c1cn[nH]c1	575574598	352746578	/nfs/dbraw/zinc/74/65/78/352746578.db2.gz	FMMSEOJEAKGUTP-ZCFIWIBFSA-N	0	0	122.127	0.076	10	30		ACEERN
C#C[C@H](O)c1cn[nH]c1	575574597	352746650	/nfs/dbraw/zinc/74/66/50/352746650.db2.gz	FMMSEOJEAKGUTP-LURJTMIESA-N	0	0	122.127	0.076	10	30		ACEERN
CC[C@@](C)(O)C#Cc1cn[nH]n1	575574694	352747186	/nfs/dbraw/zinc/74/71/86/352747186.db2.gz	WTMOCEDTPJCYNU-MRVPVSSYSA-N	0	0	165.196	0.317	10	30		ACEERN
C[C@H]1C[C@H]1/C=N/N=c1cc[nH]n1C	575574685	352747233	/nfs/dbraw/zinc/74/72/33/352747233.db2.gz	RIVASDOUBDFVCG-UGZNSVFXSA-N	0	0	178.239	0.896	10	30		ACEERN
C[C@H]1C[C@@H]1/C=N/N=c1cc[nH]n1C	575574682	352747251	/nfs/dbraw/zinc/74/72/51/352747251.db2.gz	RIVASDOUBDFVCG-AHTZLVCWSA-N	0	0	178.239	0.896	10	30		ACEERN
CC[C@](C)(O)C#Cc1cn[nH]n1	575574695	352747279	/nfs/dbraw/zinc/74/72/79/352747279.db2.gz	WTMOCEDTPJCYNU-QMMMGPOBSA-N	0	0	165.196	0.317	10	30		ACEERN
C[C@@H]1C[C@H]1/C=N/N=c1cc[nH]n1C	575574683	352747301	/nfs/dbraw/zinc/74/73/01/352747301.db2.gz	RIVASDOUBDFVCG-HPEWECGFSA-N	0	0	178.239	0.896	10	30		ACEERN
C[C@@H]1C[C@@H]1/C=N/N=c1cc[nH]n1C	575574684	352747310	/nfs/dbraw/zinc/74/73/10/352747310.db2.gz	RIVASDOUBDFVCG-NUJLHVKMSA-N	0	0	178.239	0.896	10	30		ACEERN
C=CCC(=O)Nc1n[nH]cc1C#N	575574681	352747335	/nfs/dbraw/zinc/74/73/35/352747335.db2.gz	QWCLEJSPYGYIGR-UHFFFAOYSA-N	0	0	176.179	0.796	10	30		ACEERN
Cc1cn(CCS)c(=O)[nH]1	575574626	352747564	/nfs/dbraw/zinc/74/75/64/352747564.db2.gz	JPUUXHRBLZKIGY-UHFFFAOYSA-N	0	0	158.226	0.827	10	30		ACEERN
OC1(C#Cc2cc[nH]n2)CC1	575574707	352747571	/nfs/dbraw/zinc/74/75/71/352747571.db2.gz	XGXJWFDOQZZHSD-UHFFFAOYSA-N	0	0	148.165	0.286	10	30		ACEERN
C#CC(=O)[C@@H]1COC[C@@H]1C	575574970	352748533	/nfs/dbraw/zinc/74/85/33/352748533.db2.gz	BBRACYKSKYIRBM-NKWVEPMBSA-N	0	0	138.166	0.471	10	30		ACEERN
C#CC(=O)[C@@H]1COC[C@H]1C	575574971	352748537	/nfs/dbraw/zinc/74/85/37/352748537.db2.gz	BBRACYKSKYIRBM-RNFRBKRXSA-N	0	0	138.166	0.471	10	30		ACEERN
C=C(CS)Cn1ccnn1	575574949	352748700	/nfs/dbraw/zinc/74/87/00/352748700.db2.gz	NAGMJTWDHMKATP-UHFFFAOYSA-N	0	0	155.226	0.764	10	30		ACEERN
C#CC(=O)[C@H]1COC[C@@H]1C	575574969	352748834	/nfs/dbraw/zinc/74/88/34/352748834.db2.gz	BBRACYKSKYIRBM-BQBZGAKWSA-N	0	0	138.166	0.471	10	30		ACEERN
C#CC(=O)[C@H]1COC[C@H]1C	575574972	352748862	/nfs/dbraw/zinc/74/88/62/352748862.db2.gz	BBRACYKSKYIRBM-RQJHMYQMSA-N	0	0	138.166	0.471	10	30		ACEERN
C[C@@H]1CN(CCS)C(=O)O1	575575514	352751504	/nfs/dbraw/zinc/75/15/04/352751504.db2.gz	KFVOPXDPZSMCBP-RXMQYKEDSA-N	0	0	161.226	0.757	10	30		ACEERN
C[C@@H](C#N)N[C@H](C)CF	575575436	352751576	/nfs/dbraw/zinc/75/15/76/352751576.db2.gz	INFQVAACEFGPGS-RITPCOANSA-N	0	0	130.166	0.846	10	30		ACEERN
C[C@H](C#N)N[C@H](C)CF	575575435	352751679	/nfs/dbraw/zinc/75/16/79/352751679.db2.gz	INFQVAACEFGPGS-PHDIDXHHSA-N	0	0	130.166	0.846	10	30		ACEERN
C[C@@H](CF)N[C@H](C)C#N	575575434	352751846	/nfs/dbraw/zinc/75/18/46/352751846.db2.gz	INFQVAACEFGPGS-NTSWFWBYSA-N	0	0	130.166	0.846	10	30		ACEERN
C[C@@H](C#N)N[C@@H](C)CF	575575437	352751877	/nfs/dbraw/zinc/75/18/77/352751877.db2.gz	INFQVAACEFGPGS-WDSKDSINSA-N	0	0	130.166	0.846	10	30		ACEERN
C[C@H]1CN(CCS)C(=O)O1	575575515	352751959	/nfs/dbraw/zinc/75/19/59/352751959.db2.gz	KFVOPXDPZSMCBP-YFKPBYRVSA-N	0	0	161.226	0.757	10	30		ACEERN
O=C1C=C(NC2CC(CO)C2)CC1	575575626	352752398	/nfs/dbraw/zinc/75/23/98/352752398.db2.gz	KUHUYYASIXTVTN-UHFFFAOYSA-N	0	0	181.235	0.594	10	30		ACEERN
COc1cnc(CC=O)cn1	575575561	352752504	/nfs/dbraw/zinc/75/25/04/352752504.db2.gz	KKARHCPAYAKUFW-UHFFFAOYSA-N	0	0	152.153	0.227	10	30		ACEERN
C[C@H](C=O)N1CC(C(F)F)C1	575575766	352753097	/nfs/dbraw/zinc/75/30/97/352753097.db2.gz	DVRNOHGPBRZAMX-RXMQYKEDSA-N	0	0	163.167	0.771	10	30		ACEERN
C[C@@H](C=O)N1CC(C(F)F)C1	575575768	352753291	/nfs/dbraw/zinc/75/32/91/352753291.db2.gz	DVRNOHGPBRZAMX-YFKPBYRVSA-N	0	0	163.167	0.771	10	30		ACEERN
C[C@@H]1C[C@]1(C)NCC#N	575575895	352753729	/nfs/dbraw/zinc/75/37/29/352753729.db2.gz	OGBGAVXYPLVKBG-RQJHMYQMSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@H]1C[C@@]1(C)NCC#N	575575892	352753859	/nfs/dbraw/zinc/75/38/59/352753859.db2.gz	OGBGAVXYPLVKBG-NKWVEPMBSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@@H]1C[C@@]1(C)NCC#N	575575893	352754028	/nfs/dbraw/zinc/75/40/28/352754028.db2.gz	OGBGAVXYPLVKBG-RNFRBKRXSA-N	0	0	124.187	0.898	10	30		ACEERN
C[C@H]1C[C@]1(C)NCC#N	575575889	352754158	/nfs/dbraw/zinc/75/41/58/352754158.db2.gz	OGBGAVXYPLVKBG-BQBZGAKWSA-N	0	0	124.187	0.898	10	30		ACEERN
O=CCc1cnc2n1CCOC2	575576257	352755391	/nfs/dbraw/zinc/75/53/91/352755391.db2.gz	QMVKJRLYCXKJCN-UHFFFAOYSA-N	0	0	166.180	0.155	10	30		ACEERN
CC#CC[N@@H+]1CCS[C@@H](C(=O)[O-])C1	575576133	352755569	/nfs/dbraw/zinc/75/55/69/352755569.db2.gz	PVXGSXCRAVCUTJ-MRVPVSSYSA-N	0	0	199.275	0.512	10	30		ACEERN
C#CC[N@@H+]1CCS[C@H](C(=O)[O-])C1	575576126	352755583	/nfs/dbraw/zinc/75/55/83/352755583.db2.gz	PUDMXDGYKYPTPN-ZETCQYMHSA-N	0	0	185.248	0.122	10	30		ACEERN
CC#CC[N@@H+]1CCS[C@H](C(=O)[O-])C1	575576143	352755602	/nfs/dbraw/zinc/75/56/02/352755602.db2.gz	PVXGSXCRAVCUTJ-QMMMGPOBSA-N	0	0	199.275	0.512	10	30		ACEERN
C#CC[N@@H+]1CCS[C@@H](C(=O)[O-])C1	575576125	352755714	/nfs/dbraw/zinc/75/57/14/352755714.db2.gz	PUDMXDGYKYPTPN-SSDOTTSWSA-N	0	0	185.248	0.122	10	30		ACEERN
C#CCCn1cc(C)[nH]c1=O	575576329	352755924	/nfs/dbraw/zinc/75/59/24/352755924.db2.gz	MNKFVICQTOTNDV-UHFFFAOYSA-N	0	0	150.181	0.920	10	30		ACEERN
N#C[C@H](N)CS[C@@H]1CCOC1	575576576	352757475	/nfs/dbraw/zinc/75/74/75/352757475.db2.gz	UBCOJDDYVWIXAM-NKWVEPMBSA-N	0	0	172.253	0.359	10	30		ACEERN
N#C[C@H](N)CS[C@H]1CCOC1	575576573	352757532	/nfs/dbraw/zinc/75/75/32/352757532.db2.gz	UBCOJDDYVWIXAM-BQBZGAKWSA-N	0	0	172.253	0.359	10	30		ACEERN
N#C[C@@H](N)CS[C@H]1CCOC1	575576579	352757621	/nfs/dbraw/zinc/75/76/21/352757621.db2.gz	UBCOJDDYVWIXAM-RQJHMYQMSA-N	0	0	172.253	0.359	10	30		ACEERN
N#C[C@@H](N)CS[C@@H]1CCOC1	575576577	352757713	/nfs/dbraw/zinc/75/77/13/352757713.db2.gz	UBCOJDDYVWIXAM-RNFRBKRXSA-N	0	0	172.253	0.359	10	30		ACEERN
C=CC(=O)c1cnc2n1CCOC2	575576712	352758480	/nfs/dbraw/zinc/75/84/80/352758480.db2.gz	VEABEBJXEWJOTO-UHFFFAOYSA-N	0	0	178.191	0.782	10	30		ACEERN
O=CC1([C@@H]2CC[C@H]2O)CCOCC1	575576996	352758908	/nfs/dbraw/zinc/75/89/08/352758908.db2.gz	AZUXNFDENCXNFU-RKDXNWHRSA-N	0	0	184.235	0.753	10	30		ACEERN
C#C[C@@H](NN)[C@@H]1CCOC1(C)C	575576929	352758928	/nfs/dbraw/zinc/75/89/28/352758928.db2.gz	WAJXQYTWFRRIFU-JGVFFNPUSA-N	0	0	168.240	0.267	10	30		ACEERN
C#C[C@@H](NN)[C@H]1CCOC1(C)C	575576928	352758940	/nfs/dbraw/zinc/75/89/40/352758940.db2.gz	WAJXQYTWFRRIFU-HTQZYQBOSA-N	0	0	168.240	0.267	10	30		ACEERN
C#C[C@H](NN)[C@H]1CCOC1(C)C	575576930	352758960	/nfs/dbraw/zinc/75/89/60/352758960.db2.gz	WAJXQYTWFRRIFU-SFYZADRCSA-N	0	0	168.240	0.267	10	30		ACEERN
O=CC1([C@H]2CC[C@@H]2O)CCOCC1	575576995	352758992	/nfs/dbraw/zinc/75/89/92/352758992.db2.gz	AZUXNFDENCXNFU-IUCAKERBSA-N	0	0	184.235	0.753	10	30		ACEERN
N#C[C@]1([C@H]2CC[C@H]2O)CCCN1	575577009	352759027	/nfs/dbraw/zinc/75/90/27/352759027.db2.gz	AWIAKLADFLCUJI-YIZRAAEISA-N	0	0	166.224	0.403	10	30		ACEERN
N#C[C@]1([C@@H]2CC[C@@H]2O)CCCN1	575577004	352759069	/nfs/dbraw/zinc/75/90/69/352759069.db2.gz	AWIAKLADFLCUJI-VGMNWLOBSA-N	0	0	166.224	0.403	10	30		ACEERN
O=CC1([C@@H]2CC[C@@H]2O)CCOCC1	575576971	352759082	/nfs/dbraw/zinc/75/90/82/352759082.db2.gz	AZUXNFDENCXNFU-BDAKNGLRSA-N	0	0	184.235	0.753	10	30		ACEERN
C#C[C@H](NN)[C@@H]1CCOC1(C)C	575576931	352759092	/nfs/dbraw/zinc/75/90/92/352759092.db2.gz	WAJXQYTWFRRIFU-YUMQZZPRSA-N	0	0	168.240	0.267	10	30		ACEERN
N#C[C@]1([C@H]2CC[C@@H]2O)CCCN1	575576997	352759103	/nfs/dbraw/zinc/75/91/03/352759103.db2.gz	AWIAKLADFLCUJI-CIUDSAMLSA-N	0	0	166.224	0.403	10	30		ACEERN
O=CC1([C@H]2CC[C@H]2O)CCOCC1	575576994	352759166	/nfs/dbraw/zinc/75/91/66/352759166.db2.gz	AZUXNFDENCXNFU-DTWKUNHWSA-N	0	0	184.235	0.753	10	30		ACEERN
N#C[C@]1([C@@H]2CC[C@H]2O)CCCN1	575576999	352759227	/nfs/dbraw/zinc/75/92/27/352759227.db2.gz	AWIAKLADFLCUJI-HLTSFMKQSA-N	0	0	166.224	0.403	10	30		ACEERN
O=C[C@]1([C@H]2CC[C@@H]2O)CCCOC1	575577065	352759543	/nfs/dbraw/zinc/75/95/43/352759543.db2.gz	BHNXHGRMGKHALV-LPEHRKFASA-N	0	0	184.235	0.753	10	30		ACEERN
N#C[C@]1([C@H]2CC[C@H]2O)CCCCN1	575577196	352759594	/nfs/dbraw/zinc/75/95/94/352759594.db2.gz	ILASNZWSDQQSES-AEJSXWLSSA-N	0	0	180.251	0.793	10	30		ACEERN
O=C[C@]1([C@@H]2CC[C@H]2O)CCCOC1	575577067	352759604	/nfs/dbraw/zinc/75/96/04/352759604.db2.gz	BHNXHGRMGKHALV-OPRDCNLKSA-N	0	0	184.235	0.753	10	30		ACEERN
O=CC1([C@@H]2CC[C@H]2O)CC1	575577144	352759696	/nfs/dbraw/zinc/75/96/96/352759696.db2.gz	CEWLMINUMBYPQX-RNFRBKRXSA-N	0	0	140.182	0.736	10	30		ACEERN
O=CC1([C@@H]2CC[C@@H]2O)CC1	575577145	352759742	/nfs/dbraw/zinc/75/97/42/352759742.db2.gz	CEWLMINUMBYPQX-RQJHMYQMSA-N	0	0	140.182	0.736	10	30		ACEERN
O=C[C@]1([C@H]2CC[C@H]2O)CCCOC1	575577062	352759821	/nfs/dbraw/zinc/75/98/21/352759821.db2.gz	BHNXHGRMGKHALV-IVZWLZJFSA-N	0	0	184.235	0.753	10	30		ACEERN
O=C[C@]1([C@@H]2CC[C@@H]2O)CCCOC1	575577063	352759972	/nfs/dbraw/zinc/75/99/72/352759972.db2.gz	BHNXHGRMGKHALV-KXUCPTDWSA-N	0	0	184.235	0.753	10	30		ACEERN
N#C[C@]1([C@@H]2CC[C@H]2O)CCCCN1	575577200	352760010	/nfs/dbraw/zinc/76/00/10/352760010.db2.gz	ILASNZWSDQQSES-BBBLOLIVSA-N	0	0	180.251	0.793	10	30		ACEERN
O=CC1([C@H]2CC[C@@H]2O)CC1	575577141	352760068	/nfs/dbraw/zinc/76/00/68/352760068.db2.gz	CEWLMINUMBYPQX-BQBZGAKWSA-N	0	0	140.182	0.736	10	30		ACEERN
O=CC1([C@H]2CC[C@H]2O)CC1	575577143	352760144	/nfs/dbraw/zinc/76/01/44/352760144.db2.gz	CEWLMINUMBYPQX-NKWVEPMBSA-N	0	0	140.182	0.736	10	30		ACEERN
N#C[C@@]1(C[C@H]2CO2)CCCN1	575577427	352761332	/nfs/dbraw/zinc/76/13/32/352761332.db2.gz	OYDBPKJWHVHIAF-YUMQZZPRSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@]1(C[C@H]2CO2)CCCN1	575577425	352761337	/nfs/dbraw/zinc/76/13/37/352761337.db2.gz	OYDBPKJWHVHIAF-JGVFFNPUSA-N	0	0	152.197	0.421	10	30		ACEERN
N#C[C@]1(C[C@@H]2CO2)CCCN1	575577414	352761435	/nfs/dbraw/zinc/76/14/35/352761435.db2.gz	OYDBPKJWHVHIAF-HTQZYQBOSA-N	0	0	152.197	0.421	10	30		ACEERN
O=CCN1CC(C(F)F)C1	575577401	352761470	/nfs/dbraw/zinc/76/14/70/352761470.db2.gz	OSBVAWKZWLHZLY-UHFFFAOYSA-N	0	0	149.140	0.382	10	30		ACEERN
N#C[C@@]1(C[C@@H]2CO2)CCCN1	575577426	352761518	/nfs/dbraw/zinc/76/15/18/352761518.db2.gz	OYDBPKJWHVHIAF-SFYZADRCSA-N	0	0	152.197	0.421	10	30		ACEERN
C[C@H](C#N)C(=O)[C@@H]1COC[C@@H]1C	575577968	352764458	/nfs/dbraw/zinc/76/44/58/352764458.db2.gz	SGISUSWYNLKNHJ-GJMOJQLCSA-N	0	0	167.208	0.998	10	30		ACEERN
C[C@H](C#N)C(=O)[C@H]1COC[C@@H]1C	575577967	352764533	/nfs/dbraw/zinc/76/45/33/352764533.db2.gz	SGISUSWYNLKNHJ-CSMHCCOUSA-N	0	0	167.208	0.998	10	30		ACEERN
C[C@H]1COC[C@H]1C(=O)C(C#N)C#N	575577959	352764570	/nfs/dbraw/zinc/76/45/70/352764570.db2.gz	SBHNWASTZMZAKK-POYBYMJQSA-N	0	0	178.191	0.501	10	30		ACEERN
C[C@@H]1COC[C@H]1C(=O)C(C#N)C#N	575577956	352764622	/nfs/dbraw/zinc/76/46/22/352764622.db2.gz	SBHNWASTZMZAKK-HTRCEHHLSA-N	0	0	178.191	0.501	10	30		ACEERN
C[C@@H]1COC[C@H]1C(=O)[C@H](C)C#N	575577965	352764663	/nfs/dbraw/zinc/76/46/63/352764663.db2.gz	SGISUSWYNLKNHJ-BWZBUEFSSA-N	0	0	167.208	0.998	10	30		ACEERN
C[C@@H]1COC[C@@H]1C(=O)C(C#N)C#N	575577960	352764683	/nfs/dbraw/zinc/76/46/83/352764683.db2.gz	SBHNWASTZMZAKK-SVRRBLITSA-N	0	0	178.191	0.501	10	30		ACEERN
C[C@@H]1COC[C@@H]1C(=O)[C@H](C)C#N	575577969	352764774	/nfs/dbraw/zinc/76/47/74/352764774.db2.gz	SGISUSWYNLKNHJ-PRJMDXOYSA-N	0	0	167.208	0.998	10	30		ACEERN
C[C@H]1COC[C@@H]1C(=O)C(C#N)C#N	575577961	352764821	/nfs/dbraw/zinc/76/48/21/352764821.db2.gz	SBHNWASTZMZAKK-XPUUQOCRSA-N	0	0	178.191	0.501	10	30		ACEERN
C=C[C@H](NN)[C@]12COC[C@H]1C2	575578010	352765204	/nfs/dbraw/zinc/76/52/04/352765204.db2.gz	SSWIERVLSVZXCD-GJMOJQLCSA-N	0	0	154.213	0.041	10	30		ACEERN
CC(C)(C=O)[C@@H]1CC[C@H]1O	575578077	352765295	/nfs/dbraw/zinc/76/52/95/352765295.db2.gz	XSMRXAIUIUNGSL-RNFRBKRXSA-N	0	0	142.198	0.982	10	30		ACEERN
C=C[C@H](NN)[C@@]12COC[C@@H]1C2	575578008	352765355	/nfs/dbraw/zinc/76/53/55/352765355.db2.gz	SSWIERVLSVZXCD-FXQIFTODSA-N	0	0	154.213	0.041	10	30		ACEERN
CC(C)(C=O)[C@H]1CC[C@H]1O	575578076	352765446	/nfs/dbraw/zinc/76/54/46/352765446.db2.gz	XSMRXAIUIUNGSL-NKWVEPMBSA-N	0	0	142.198	0.982	10	30		ACEERN
CC(C)(C=O)[C@H]1CC[C@@H]1O	575578074	352765494	/nfs/dbraw/zinc/76/54/94/352765494.db2.gz	XSMRXAIUIUNGSL-BQBZGAKWSA-N	0	0	142.198	0.982	10	30		ACEERN
CC(C)(C=O)[C@@H]1CC[C@@H]1O	575578078	352765534	/nfs/dbraw/zinc/76/55/34/352765534.db2.gz	XSMRXAIUIUNGSL-RQJHMYQMSA-N	0	0	142.198	0.982	10	30		ACEERN
C#CCC(=O)[C@@H]1COC[C@@H]1C	575578306	352766734	/nfs/dbraw/zinc/76/67/34/352766734.db2.gz	UHOLSCZVKWVBCY-JGVFFNPUSA-N	0	0	152.193	0.861	10	30		ACEERN
C=CC(=O)C=C=CCOC	575578358	352766761	/nfs/dbraw/zinc/76/67/61/352766761.db2.gz	VNBLKAXAXBOQAL-UHFFFAOYSA-N	0	0	138.166	0.781	10	30		ACEERN
C#CCC(=O)[C@H]1COC[C@H]1C	575578307	352766765	/nfs/dbraw/zinc/76/67/65/352766765.db2.gz	UHOLSCZVKWVBCY-SFYZADRCSA-N	0	0	152.193	0.861	10	30		ACEERN
C#CCC(=O)[C@H]1COC[C@@H]1C	575578308	352766822	/nfs/dbraw/zinc/76/68/22/352766822.db2.gz	UHOLSCZVKWVBCY-YUMQZZPRSA-N	0	0	152.193	0.861	10	30		ACEERN
C#CCC(=O)[C@@H]1COC[C@H]1C	575578304	352767193	/nfs/dbraw/zinc/76/71/93/352767193.db2.gz	UHOLSCZVKWVBCY-HTQZYQBOSA-N	0	0	152.193	0.861	10	30		ACEERN
CC=CC(=O)[C@@H](C)S(C)(=O)=O	575578725	352768443	/nfs/dbraw/zinc/76/84/43/352768443.db2.gz	DXBXBYLBDHXAJU-BMMSZFGTSA-N	0	0	176.237	0.565	10	30		ACEERN
C[C@H]1COC[C@H]1C(=O)CC#N	575578698	352768533	/nfs/dbraw/zinc/76/85/33/352768533.db2.gz	YPIPNCAADCKHTH-NKWVEPMBSA-N	0	0	153.181	0.752	10	30		ACEERN
CC=CC(=O)[C@H](C)S(C)(=O)=O	575578728	352768565	/nfs/dbraw/zinc/76/85/65/352768565.db2.gz	DXBXBYLBDHXAJU-OVCGOVNKSA-N	0	0	176.237	0.565	10	30		ACEERN
C[C@@H]1COC[C@@H]1C(=O)CC#N	575578701	352768586	/nfs/dbraw/zinc/76/85/86/352768586.db2.gz	YPIPNCAADCKHTH-RQJHMYQMSA-N	0	0	153.181	0.752	10	30		ACEERN
C[C@H]1COC[C@@H]1C(=O)CC#N	575578697	352768644	/nfs/dbraw/zinc/76/86/44/352768644.db2.gz	YPIPNCAADCKHTH-BQBZGAKWSA-N	0	0	153.181	0.752	10	30		ACEERN
C[C@@H](C#N)N[C@H]1CCCN(C)C1=O	575578863	352769232	/nfs/dbraw/zinc/76/92/32/352769232.db2.gz	VDHQUTXWACWDBJ-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C/C=C/C(=O)[C@@H]1COCCN1C	575578786	352769296	/nfs/dbraw/zinc/76/92/96/352769296.db2.gz	FGFWKMHPXHHERQ-RTMURIBGSA-N	0	0	169.224	0.462	10	30		ACEERN
C[C@H](C#N)N[C@H]1CCCN(C)C1=O	575578859	352769336	/nfs/dbraw/zinc/76/93/36/352769336.db2.gz	VDHQUTXWACWDBJ-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C/C=C/C(=O)[C@H]1COCCN1C	575578783	352769391	/nfs/dbraw/zinc/76/93/91/352769391.db2.gz	FGFWKMHPXHHERQ-MPJRPATESA-N	0	0	169.224	0.462	10	30		ACEERN
O=C[C@]1([C@H]2CC[C@@H]2O)CCOC1	575578904	352769410	/nfs/dbraw/zinc/76/94/10/352769410.db2.gz	JBHOLOYGUAOQGS-XHNCKOQMSA-N	0	0	170.208	0.363	10	30		ACEERN
O=C[C@]1([C@@H]2CC[C@@H]2O)CCOC1	575578897	352769442	/nfs/dbraw/zinc/76/94/42/352769442.db2.gz	JBHOLOYGUAOQGS-HRDYMLBCSA-N	0	0	170.208	0.363	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCCN(C)C1=O	575578856	352769460	/nfs/dbraw/zinc/76/94/60/352769460.db2.gz	VDHQUTXWACWDBJ-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N[C@@H]1CCCN(C)C1=O	575578857	352769466	/nfs/dbraw/zinc/76/94/66/352769466.db2.gz	VDHQUTXWACWDBJ-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
O=C[C@]1([C@@H]2CC[C@H]2O)CCOC1	575578900	352769471	/nfs/dbraw/zinc/76/94/71/352769471.db2.gz	JBHOLOYGUAOQGS-IWSPIJDZSA-N	0	0	170.208	0.363	10	30		ACEERN
O=C[C@]1([C@H]2CC[C@H]2O)CCOC1	575578894	352769565	/nfs/dbraw/zinc/76/95/65/352769565.db2.gz	JBHOLOYGUAOQGS-DJLDLDEBSA-N	0	0	170.208	0.363	10	30		ACEERN
Cc1nc(CCC=O)cn1C	575579700	352772946	/nfs/dbraw/zinc/77/29/46/352772946.db2.gz	MCNOVBXYQPMMIS-UHFFFAOYSA-N	0	0	152.197	0.860	10	30		ACEERN
C/C=C/C(=O)[C@H]1CN(C)C[C@H](C)O1	575579847	352773463	/nfs/dbraw/zinc/77/34/63/352773463.db2.gz	OWPWXABGPYZYFR-JCWDWRBFSA-N	0	0	183.251	0.851	10	30		ACEERN
C/C=C/C(=O)[C@H]1CN(C)C[C@@H](C)O1	575579849	352773547	/nfs/dbraw/zinc/77/35/47/352773547.db2.gz	OWPWXABGPYZYFR-XQULCHSSSA-N	0	0	183.251	0.851	10	30		ACEERN
C/C=C/C(=O)[C@@H]1CN(C)C[C@H](C)O1	575579846	352773677	/nfs/dbraw/zinc/77/36/77/352773677.db2.gz	OWPWXABGPYZYFR-AGCSXLRFSA-N	0	0	183.251	0.851	10	30		ACEERN
C/C=C/C(=O)[C@@H]1CN(C)C[C@@H](C)O1	575579848	352773743	/nfs/dbraw/zinc/77/37/43/352773743.db2.gz	OWPWXABGPYZYFR-OBKXUREESA-N	0	0	183.251	0.851	10	30		ACEERN
C/C=C/C(=O)Cn1cncn1	575579943	352774339	/nfs/dbraw/zinc/77/43/39/352774339.db2.gz	PHTZGASGLSTCRQ-NSCUHMNNSA-N	0	0	151.169	0.423	10	30		ACEERN
C/C=C/C(=O)[C@H]1COCCO1	575580069	352775008	/nfs/dbraw/zinc/77/50/08/352775008.db2.gz	SYGVGAGAOZPXPV-UFUPEUMYSA-N	0	0	156.181	0.547	10	30		ACEERN
C/C=C/C(=O)[C@@H]1COCCO1	575580068	352775217	/nfs/dbraw/zinc/77/52/17/352775217.db2.gz	SYGVGAGAOZPXPV-SGJFDWMWSA-N	0	0	156.181	0.547	10	30		ACEERN
Cc1nc(CC=O)cn1C	575580182	352775786	/nfs/dbraw/zinc/77/57/86/352775786.db2.gz	WJUVSJAXRCKFFQ-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
C=CC(=O)c1cn2c(n1)COCC2	575580244	352776710	/nfs/dbraw/zinc/77/67/10/352776710.db2.gz	XPCFWXSQSLMNPY-UHFFFAOYSA-N	0	0	178.191	0.782	10	30		ACEERN
C[C@@H](CF)Nc1ncncc1C#N	575580441	352777303	/nfs/dbraw/zinc/77/73/03/352777303.db2.gz	UEHNKVFXKGSEAV-LURJTMIESA-N	0	0	180.186	0.540	10	30		ACEERN
C[C@H](CF)Nc1ncncc1C#N	575580442	352777411	/nfs/dbraw/zinc/77/74/11/352777411.db2.gz	UEHNKVFXKGSEAV-ZCFIWIBFSA-N	0	0	180.186	0.540	10	30		ACEERN
COCC#CCCC=O	575581263	352782314	/nfs/dbraw/zinc/78/23/14/352782314.db2.gz	NBKFLWDZWHQNHJ-UHFFFAOYSA-N	0	0	126.155	0.615	10	30		ACEERN
C[C@H]1SCCN(CC=O)C1=O	575581581	352783349	/nfs/dbraw/zinc/78/33/49/352783349.db2.gz	SXACWRNOLIJAGS-ZCFIWIBFSA-N	0	0	173.237	0.149	10	30		ACEERN
C[C@@H]1SCCN(CC=O)C1=O	575581580	352783468	/nfs/dbraw/zinc/78/34/68/352783468.db2.gz	SXACWRNOLIJAGS-LURJTMIESA-N	0	0	173.237	0.149	10	30		ACEERN
O=C(NO)c1ccc([N+](=O)[O-])[nH]1	575582261	352787533	/nfs/dbraw/zinc/78/75/33/352787533.db2.gz	FNPOKVVQTAUISN-UHFFFAOYSA-N	0	0	171.112	0.042	10	30		ACEERN
C#C[C@@H](NC)c1cccnn1	575582271	352787785	/nfs/dbraw/zinc/78/77/85/352787785.db2.gz	DKHVUWRMJSHMEV-SSDOTTSWSA-N	0	0	147.181	0.370	10	30		ACEERN
C#C[C@H](NC)c1cccnn1	575582272	352787846	/nfs/dbraw/zinc/78/78/46/352787846.db2.gz	DKHVUWRMJSHMEV-ZETCQYMHSA-N	0	0	147.181	0.370	10	30		ACEERN
O=C1COCCCN1CCS	575582876	352789998	/nfs/dbraw/zinc/78/99/98/352789998.db2.gz	SLVKGPMCPGTNDM-UHFFFAOYSA-N	0	0	175.253	0.165	10	30		ACEERN
Cc1nn([C@H](C)C#N)cc1N	575583115	352791346	/nfs/dbraw/zinc/79/13/46/352791346.db2.gz	KAIRIESOZQAFLY-RXMQYKEDSA-N	0	0	150.185	0.858	10	30		ACEERN
C[C@@H](O)CC#Cc1cn[nH]c1	575584589	352798489	/nfs/dbraw/zinc/79/84/89/352798489.db2.gz	SNAHJWFSCPUHEI-SSDOTTSWSA-N	0	0	150.181	0.532	10	30		ACEERN
C[C@H](O)CC#Cc1cn[nH]c1	575584592	352798514	/nfs/dbraw/zinc/79/85/14/352798514.db2.gz	SNAHJWFSCPUHEI-ZETCQYMHSA-N	0	0	150.181	0.532	10	30		ACEERN
C#C[C@@H](N)c1cccnn1	575584850	352799008	/nfs/dbraw/zinc/79/90/08/352799008.db2.gz	RSQOCSWECYZLAP-ZCFIWIBFSA-N	0	0	133.154	0.110	10	30		ACEERN
C#C[C@H](N)c1cccnn1	575584849	352799454	/nfs/dbraw/zinc/79/94/54/352799454.db2.gz	RSQOCSWECYZLAP-LURJTMIESA-N	0	0	133.154	0.110	10	30		ACEERN
C=C[C@@H](NN)c1ccsn1	575585531	352802480	/nfs/dbraw/zinc/80/24/80/352802480.db2.gz	HHLNEAJJZBKCKG-RXMQYKEDSA-N	0	0	155.226	0.834	10	30		ACEERN
C=C[C@H](NN)c1ccsn1	575585532	352802776	/nfs/dbraw/zinc/80/27/76/352802776.db2.gz	HHLNEAJJZBKCKG-YFKPBYRVSA-N	0	0	155.226	0.834	10	30		ACEERN
C#C[C@@H](NN)c1ccns1	575585590	352803354	/nfs/dbraw/zinc/80/33/54/352803354.db2.gz	IKLCNWPQDDDABR-RXMQYKEDSA-N	0	0	153.210	0.281	10	30		ACEERN
C#C[C@H](NN)c1ccsn1	575585855	352804915	/nfs/dbraw/zinc/80/49/15/352804915.db2.gz	NXNAICRPUCULSW-YFKPBYRVSA-N	0	0	153.210	0.281	10	30		ACEERN
C#C[C@@H](NN)c1ccsn1	575585854	352805222	/nfs/dbraw/zinc/80/52/22/352805222.db2.gz	NXNAICRPUCULSW-RXMQYKEDSA-N	0	0	153.210	0.281	10	30		ACEERN
C#CC[NH2+]C[C@@]1(O)CCSC1	575586071	352806037	/nfs/dbraw/zinc/80/60/37/352806037.db2.gz	SWNGYWIIYKDNJV-QMMMGPOBSA-N	0	0	171.265	0.077	10	30		ACEERN
C#CC[NH2+]C[C@]1(O)CCSC1	575586069	352806114	/nfs/dbraw/zinc/80/61/14/352806114.db2.gz	SWNGYWIIYKDNJV-MRVPVSSYSA-N	0	0	171.265	0.077	10	30		ACEERN
C=C[C@@H](NN)c1ccns1	575586430	352807634	/nfs/dbraw/zinc/80/76/34/352807634.db2.gz	ZZVLBOTWEPFVGX-RXMQYKEDSA-N	0	0	155.226	0.834	10	30		ACEERN
C=C[C@H](NN)c1ccns1	575586431	352807729	/nfs/dbraw/zinc/80/77/29/352807729.db2.gz	ZZVLBOTWEPFVGX-YFKPBYRVSA-N	0	0	155.226	0.834	10	30		ACEERN
C=C(C)[C@@H](O)[C@@H](N)C(F)(F)F	575587012	352809632	/nfs/dbraw/zinc/80/96/32/352809632.db2.gz	LBBYBHHAGSGMMS-RFZPGFLSSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C(C)[C@H](O)[C@@H](N)C(F)(F)F	575587011	352809893	/nfs/dbraw/zinc/80/98/93/352809893.db2.gz	LBBYBHHAGSGMMS-CRCLSJGQSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C(C)[C@@H](O)[C@H](N)C(F)(F)F	575587013	352810183	/nfs/dbraw/zinc/81/01/83/352810183.db2.gz	LBBYBHHAGSGMMS-UHNVWZDZSA-N	0	0	169.146	0.813	10	30		ACEERN
C=C(C)[C@H](O)[C@H](N)C(F)(F)F	575587014	352810425	/nfs/dbraw/zinc/81/04/25/352810425.db2.gz	LBBYBHHAGSGMMS-WHFBIAKZSA-N	0	0	169.146	0.813	10	30		ACEERN
Cc1c[nH]nc1C#CC[C@H](C)O	575587295	352811939	/nfs/dbraw/zinc/81/19/39/352811939.db2.gz	KNKRPGZSOOXNFA-QMMMGPOBSA-N	0	0	164.208	0.841	10	30		ACEERN
N#CC1(C(=O)Nc2nc[nH]n2)CC1	575587296	352811983	/nfs/dbraw/zinc/81/19/83/352811983.db2.gz	MICYZZIXPGTNRG-UHFFFAOYSA-N	0	0	177.167	0.047	10	30		ACEERN
Cc1c[nH]nc1C#CC[C@@H](C)O	575587294	352812063	/nfs/dbraw/zinc/81/20/63/352812063.db2.gz	KNKRPGZSOOXNFA-MRVPVSSYSA-N	0	0	164.208	0.841	10	30		ACEERN
CC(C)c1n[nH]c(C(=O)NO)n1	575587346	352812118	/nfs/dbraw/zinc/81/21/18/352812118.db2.gz	XUGILTLWCOVIBO-UHFFFAOYSA-N	0	0	170.172	0.047	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@@H]2C[C@@H]21	575587594	352812684	/nfs/dbraw/zinc/81/26/84/352812684.db2.gz	JVXLYXTVMKHOGS-BGZDPUMWSA-N	0	0	165.240	0.320	10	30		ACEERN
C[C@H]([C@H](N)C#N)N1CC[C@H]2C[C@H]21	575587596	352812770	/nfs/dbraw/zinc/81/27/70/352812770.db2.gz	JVXLYXTVMKHOGS-BZNPZCIMSA-N	0	0	165.240	0.320	10	30		ACEERN
CC#C[C@H](O)c1ncc[nH]1	575587702	352813353	/nfs/dbraw/zinc/81/33/53/352813353.db2.gz	INCUFCUDMNCCAX-LURJTMIESA-N	0	0	136.154	0.466	10	30		ACEERN
CC#C[C@@H](O)c1ncc[nH]1	575587703	352813453	/nfs/dbraw/zinc/81/34/53/352813453.db2.gz	INCUFCUDMNCCAX-ZCFIWIBFSA-N	0	0	136.154	0.466	10	30		ACEERN
C#C[C@@H](O)c1c(C)n[nH]c1C	575587662	352813513	/nfs/dbraw/zinc/81/35/13/352813513.db2.gz	HMEODRQISNLUDX-SSDOTTSWSA-N	0	0	150.181	0.693	10	30		ACEERN
C#C[C@H](O)c1c(C)n[nH]c1C	575587663	352813630	/nfs/dbraw/zinc/81/36/30/352813630.db2.gz	HMEODRQISNLUDX-ZETCQYMHSA-N	0	0	150.181	0.693	10	30		ACEERN
C#C[C@@H](NN)c1c(Cl)cnn1C	575587844	352814124	/nfs/dbraw/zinc/81/41/24/352814124.db2.gz	FBJJEQCDYBTKCX-ZCFIWIBFSA-N	0	0	184.630	0.211	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@@H]2C[C@@H]21	575588169	352815937	/nfs/dbraw/zinc/81/59/37/352815937.db2.gz	LMQZHXFQUWJIJT-VGMNWLOBSA-N	0	0	165.240	0.322	10	30		ACEERN
C[C@](N)(C#N)CN1CC[C@H]2C[C@H]21	575588170	352816040	/nfs/dbraw/zinc/81/60/40/352816040.db2.gz	LMQZHXFQUWJIJT-YIZRAAEISA-N	0	0	165.240	0.322	10	30		ACEERN
OC1(C#Cc2cn[nH]c2)CC1	575588225	352817184	/nfs/dbraw/zinc/81/71/84/352817184.db2.gz	CMNZWSGTWBWKAX-UHFFFAOYSA-N	0	0	148.165	0.286	10	30		ACEERN
O=CCN1CC2(CCCO2)C1	575588426	352817479	/nfs/dbraw/zinc/81/74/79/352817479.db2.gz	KJEZQYFPMJBKRN-UHFFFAOYSA-N	0	0	155.197	0.050	10	30		ACEERN
CC#CCC1(S(N)(=O)=O)CC1	575588441	352818019	/nfs/dbraw/zinc/81/80/19/352818019.db2.gz	YMBURNQYVDRWSN-UHFFFAOYSA-N	0	0	173.237	0.221	10	30		ACEERN
C=C[C@@H](O)[C@@H](N)C(F)(F)F	575588587	352818389	/nfs/dbraw/zinc/81/83/89/352818389.db2.gz	QJVHLWWDBICENE-QWWZWVQMSA-N	0	0	155.119	0.423	10	30		ACEERN
C=C[C@H](O)[C@H](N)C(F)(F)F	575588583	352818499	/nfs/dbraw/zinc/81/84/99/352818499.db2.gz	QJVHLWWDBICENE-IMJSIDKUSA-N	0	0	155.119	0.423	10	30		ACEERN
C#C[C@H](NN)c1cnc(Cl)n1C	575588566	352818623	/nfs/dbraw/zinc/81/86/23/352818623.db2.gz	NCOSJBRBRBYEAJ-YFKPBYRVSA-N	0	0	184.630	0.211	10	30		ACEERN
C#C[C@@H](NN)c1cnc(Cl)n1C	575588559	352818651	/nfs/dbraw/zinc/81/86/51/352818651.db2.gz	NCOSJBRBRBYEAJ-RXMQYKEDSA-N	0	0	184.630	0.211	10	30		ACEERN
CC(C)(C)c1n[nH]c(C(=O)NO)n1	575588563	352818655	/nfs/dbraw/zinc/81/86/55/352818655.db2.gz	ZEOSMZKVWMQGAU-UHFFFAOYSA-N	0	0	184.199	0.221	10	30		ACEERN
C=C[C@@H](O)[C@H](N)C(F)(F)F	575588536	352818761	/nfs/dbraw/zinc/81/87/61/352818761.db2.gz	QJVHLWWDBICENE-DMTCNVIQSA-N	0	0	155.119	0.423	10	30		ACEERN
C=C[C@H](O)[C@@H](N)C(F)(F)F	575588586	352818828	/nfs/dbraw/zinc/81/88/28/352818828.db2.gz	QJVHLWWDBICENE-IUYQGCFVSA-N	0	0	155.119	0.423	10	30		ACEERN
CC1(C)C[C@H]1[C@H](O)CC=O	575588658	352819186	/nfs/dbraw/zinc/81/91/86/352819186.db2.gz	QXJXTAZAAVOSFB-NKWVEPMBSA-N	0	0	142.198	0.982	10	30		ACEERN
CC1(C)C[C@H]1[C@@H](O)CC=O	575588655	352819253	/nfs/dbraw/zinc/81/92/53/352819253.db2.gz	QXJXTAZAAVOSFB-BQBZGAKWSA-N	0	0	142.198	0.982	10	30		ACEERN
CC1(C)C[C@@H]1[C@@H](O)CC=O	575588664	352819609	/nfs/dbraw/zinc/81/96/09/352819609.db2.gz	QXJXTAZAAVOSFB-RQJHMYQMSA-N	0	0	142.198	0.982	10	30		ACEERN
CC1(C)C[C@@H]1[C@H](O)CC=O	575588661	352819779	/nfs/dbraw/zinc/81/97/79/352819779.db2.gz	QXJXTAZAAVOSFB-RNFRBKRXSA-N	0	0	142.198	0.982	10	30		ACEERN
O=CCC1=CSC2=NCCN12	575589332	352822034	/nfs/dbraw/zinc/82/20/34/352822034.db2.gz	VOPIQYQGTMOWJL-UHFFFAOYSA-N	0	0	168.221	0.835	10	30		ACEERN
CN(C)c1nc(CC=O)ns1	575589301	352822053	/nfs/dbraw/zinc/82/20/53/352822053.db2.gz	BNJSDCMKEFXLON-UHFFFAOYSA-N	0	0	171.225	0.346	10	30		ACEERN
C[C@@H](C=O)N1CC2(CCCO2)C1	575589758	352824308	/nfs/dbraw/zinc/82/43/08/352824308.db2.gz	XDCDHGKKNMTXFE-QMMMGPOBSA-N	0	0	169.224	0.439	10	30		ACEERN
CC(C)(C=O)N1CC2(CCCO2)C1	575589739	352824753	/nfs/dbraw/zinc/82/47/53/352824753.db2.gz	WWVZLRQHTZEKHH-UHFFFAOYSA-N	0	0	183.251	0.829	10	30		ACEERN
C[C@H](C=O)N1CC2(CCCO2)C1	575589755	352824841	/nfs/dbraw/zinc/82/48/41/352824841.db2.gz	XDCDHGKKNMTXFE-MRVPVSSYSA-N	0	0	169.224	0.439	10	30		ACEERN
CC#CC[C@@](C)(O)C=O	575589947	352825386	/nfs/dbraw/zinc/82/53/86/352825386.db2.gz	MTQRFGDZWXMVOW-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
CC#CC[C@](C)(O)C=O	575589948	352825646	/nfs/dbraw/zinc/82/56/46/352825646.db2.gz	MTQRFGDZWXMVOW-ZETCQYMHSA-N	0	0	126.155	0.350	10	30		ACEERN
CCCC(=O)C1=NCCOC1	575591208	352831413	/nfs/dbraw/zinc/83/14/13/352831413.db2.gz	SFYUTIJHDMWHAM-TYWZFMJISA-N	0	0	155.197	0.120	10	30		ACEERN
CCCC(=O)C1=NCCOC1	575591206	352831421	/nfs/dbraw/zinc/83/14/21/352831421.db2.gz	SFYUTIJHDMWHAM-AIYRYJHASA-N	0	0	155.197	0.120	10	30		ACEERN
Cn1cc(NCCC#N)nn1	575591267	352831508	/nfs/dbraw/zinc/83/15/08/352831508.db2.gz	SNYGKWARVDAOPD-UHFFFAOYSA-N	0	0	151.173	0.141	10	30		ACEERN
C[C@H]1CN(CCC=O)C(=O)O1	575591311	352832030	/nfs/dbraw/zinc/83/20/30/352832030.db2.gz	UDPYFCVBFCSNAA-LURJTMIESA-N	0	0	157.169	0.416	10	30		ACEERN
C[C@@H]1CN(CCC=O)C(=O)O1	575591312	352832291	/nfs/dbraw/zinc/83/22/91/352832291.db2.gz	UDPYFCVBFCSNAA-ZCFIWIBFSA-N	0	0	157.169	0.416	10	30		ACEERN
C[C@H](C=O)N1CCOCC12CCC2	575591542	352832802	/nfs/dbraw/zinc/83/28/02/352832802.db2.gz	LEQWTSFYAKCWRM-SECBINFHSA-N	0	0	183.251	0.829	10	30		ACEERN
C[C@@H](C=O)N1CCOCC12CCC2	575591543	352832740	/nfs/dbraw/zinc/83/27/40/352832740.db2.gz	LEQWTSFYAKCWRM-VIFPVBQESA-N	0	0	183.251	0.829	10	30		ACEERN
COCC#CC[C@@H]1COCCC1=O	575591463	352832827	/nfs/dbraw/zinc/83/28/27/352832827.db2.gz	KUHRVPKQPCZTPE-SECBINFHSA-N	0	0	182.219	0.632	10	30		ACEERN
COCC#CC[C@H]1COCCC1=O	575591474	352832968	/nfs/dbraw/zinc/83/29/68/352832968.db2.gz	KUHRVPKQPCZTPE-VIFPVBQESA-N	0	0	182.219	0.632	10	30		ACEERN
C[C@@H]1N(CC=O)CCOC1(C)C	575591732	352833860	/nfs/dbraw/zinc/83/38/60/352833860.db2.gz	YTWSQNHBVONVRB-QMMMGPOBSA-N	0	0	171.240	0.685	10	30		ACEERN
C[C@H]1N(CC=O)CCOC1(C)C	575591728	352833874	/nfs/dbraw/zinc/83/38/74/352833874.db2.gz	YTWSQNHBVONVRB-MRVPVSSYSA-N	0	0	171.240	0.685	10	30		ACEERN
C/C=C/C(=O)[C@H]1NCCO[C@@H]1C	575591890	352834242	/nfs/dbraw/zinc/83/42/42/352834242.db2.gz	VRMDLKYKKSQZIT-AOPRFVCJSA-N	0	0	169.224	0.509	10	30		ACEERN
C/C=C/C(=O)[C@@H]1NCCO[C@H]1C	575591896	352834255	/nfs/dbraw/zinc/83/42/55/352834255.db2.gz	VRMDLKYKKSQZIT-NBUMFNHOSA-N	0	0	169.224	0.509	10	30		ACEERN
C/C=C/C(=O)[C@@H]1NCCO[C@@H]1C	575591908	352834501	/nfs/dbraw/zinc/83/45/01/352834501.db2.gz	VRMDLKYKKSQZIT-QOQPHZPJSA-N	0	0	169.224	0.509	10	30		ACEERN
C/C=C/C(=O)[C@H]1NCCO[C@H]1C	575591874	352834646	/nfs/dbraw/zinc/83/46/46/352834646.db2.gz	VRMDLKYKKSQZIT-AHRVOVDLSA-N	0	0	169.224	0.509	10	30		ACEERN
O=CCN1CCOCC12CCC2	575591997	352835595	/nfs/dbraw/zinc/83/55/95/352835595.db2.gz	NPXCTIOVALGEPU-UHFFFAOYSA-N	0	0	169.224	0.440	10	30		ACEERN
Cn1cc(NCC(C)(C)C#N)nn1	575592282	352837142	/nfs/dbraw/zinc/83/71/42/352837142.db2.gz	ZZTRIDMZVYFWMJ-UHFFFAOYSA-N	0	0	179.227	0.777	10	30		ACEERN
COCC#CC[C@H]1C(=O)CO[C@H]1C	575592427	352838000	/nfs/dbraw/zinc/83/80/00/352838000.db2.gz	RXDVRBPKUMOHIA-DTWKUNHWSA-N	0	0	182.219	0.630	10	30		ACEERN
COCC#CC[C@H]1C(=O)CO[C@@H]1C	575592429	352838416	/nfs/dbraw/zinc/83/84/16/352838416.db2.gz	RXDVRBPKUMOHIA-RKDXNWHRSA-N	0	0	182.219	0.630	10	30		ACEERN
COCC#CC[C@@H]1C(=O)CO[C@H]1C	575592428	352838516	/nfs/dbraw/zinc/83/85/16/352838516.db2.gz	RXDVRBPKUMOHIA-IUCAKERBSA-N	0	0	182.219	0.630	10	30		ACEERN
COCC#CC[C@@H]1C(=O)CO[C@@H]1C	575592426	352838551	/nfs/dbraw/zinc/83/85/51/352838551.db2.gz	RXDVRBPKUMOHIA-BDAKNGLRSA-N	0	0	182.219	0.630	10	30		ACEERN
Cc1nn(CCCS)c(=O)o1	575592892	352839791	/nfs/dbraw/zinc/83/97/91/352839791.db2.gz	RPJBWKUPOCWDKS-UHFFFAOYSA-N	0	0	174.225	0.465	10	30		ACEERN
C[C@@H](CS)CS(C)(=O)=O	575592931	352840057	/nfs/dbraw/zinc/84/00/57/352840057.db2.gz	VAMQZIUOKYDGFV-YFKPBYRVSA-N	0	0	168.283	0.597	10	30		ACEERN
C[C@H](CS)CS(C)(=O)=O	575592923	352840161	/nfs/dbraw/zinc/84/01/61/352840161.db2.gz	VAMQZIUOKYDGFV-RXMQYKEDSA-N	0	0	168.283	0.597	10	30		ACEERN
C[C@H](S)C(=O)Nc1cn(C)nn1	575592803	352840206	/nfs/dbraw/zinc/84/02/06/352840206.db2.gz	MDDASOAVLKWAJZ-BYPYZUCNSA-N	0	0	186.240	0.072	10	30		ACEERN
Cn1cc(NC(=O)CCS)nn1	575592916	352840213	/nfs/dbraw/zinc/84/02/13/352840213.db2.gz	TXYFNRKICIZOPS-UHFFFAOYSA-N	0	0	186.240	0.074	10	30		ACEERN
C[C@@H](S)C(=O)Nc1cn(C)nn1	575592808	352840344	/nfs/dbraw/zinc/84/03/44/352840344.db2.gz	MDDASOAVLKWAJZ-SCSAIBSYSA-N	0	0	186.240	0.072	10	30		ACEERN
CC(C)(CS)CS(C)(=O)=O	575592882	352840373	/nfs/dbraw/zinc/84/03/73/352840373.db2.gz	RBLCYUFNCUNPHM-UHFFFAOYSA-N	0	0	182.310	0.987	10	30		ACEERN
Cn1nnnc1CC1=CC(=O)CC1	575593217	352841906	/nfs/dbraw/zinc/84/19/06/352841906.db2.gz	YUCFOYBIGFVWRB-UHFFFAOYSA-N	0	0	178.195	0.042	10	30		ACEERN
C[C@H]1CCC(=O)N(CC=O)C1	575593151	352841923	/nfs/dbraw/zinc/84/19/23/352841923.db2.gz	XWCWFBSHBMFUFJ-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
C[C@@H]1CCC(=O)N(CC=O)C1	575593150	352842233	/nfs/dbraw/zinc/84/22/33/352842233.db2.gz	XWCWFBSHBMFUFJ-SSDOTTSWSA-N	0	0	155.197	0.444	10	30		ACEERN
C=C(C)C(=O)[C@H]1COCCN1C	575593337	352842893	/nfs/dbraw/zinc/84/28/93/352842893.db2.gz	BXIALFHNVFZLPL-MRVPVSSYSA-N	0	0	169.224	0.462	10	30		ACEERN
C=C(C)C(=O)[C@@H]1COCCN1C	575593338	352843115	/nfs/dbraw/zinc/84/31/15/352843115.db2.gz	BXIALFHNVFZLPL-QMMMGPOBSA-N	0	0	169.224	0.462	10	30		ACEERN
CC(C)=CC(=O)[C@H]1COCCN1C	575593572	352844126	/nfs/dbraw/zinc/84/41/26/352844126.db2.gz	JHAHAKBIHLOTIR-SECBINFHSA-N	0	0	183.251	0.852	10	30		ACEERN
CC(C)=CC(=O)[C@@H]1COCCN1C	575593573	352844131	/nfs/dbraw/zinc/84/41/31/352844131.db2.gz	JHAHAKBIHLOTIR-VIFPVBQESA-N	0	0	183.251	0.852	10	30		ACEERN
Cc1cn(C)nc1NC(=O)CS	575593574	352844416	/nfs/dbraw/zinc/84/44/16/352844416.db2.gz	JHFDYQYHCNYANE-UHFFFAOYSA-N	0	0	185.252	0.597	10	30		ACEERN
CC#CCC(=O)[C@@H]1COCCN1C	575593980	352846277	/nfs/dbraw/zinc/84/62/77/352846277.db2.gz	VJHXJRWAGMIMPK-VIFPVBQESA-N	0	0	181.235	0.300	10	30		ACEERN
CC#CCC(=O)[C@H]1COCCN1C	575593979	352846348	/nfs/dbraw/zinc/84/63/48/352846348.db2.gz	VJHXJRWAGMIMPK-SECBINFHSA-N	0	0	181.235	0.300	10	30		ACEERN
C=CC(=O)[C@@H]1COCCN1C	575593938	352846350	/nfs/dbraw/zinc/84/63/50/352846350.db2.gz	UERJQTYBDRVAGB-ZETCQYMHSA-N	0	0	155.197	0.072	10	30		ACEERN
C=CC(=O)[C@H]1COCCN1C	575593937	352846391	/nfs/dbraw/zinc/84/63/91/352846391.db2.gz	UERJQTYBDRVAGB-SSDOTTSWSA-N	0	0	155.197	0.072	10	30		ACEERN
CC(F)(F)CN1CCNC[C@H]1C#N	575594425	352849560	/nfs/dbraw/zinc/84/95/60/352849560.db2.gz	IEKJRPZYEITJCD-SSDOTTSWSA-N	0	0	189.209	0.439	10	30		ACEERN
O=CC1=C(O)C2(CC1)CC2	575594464	352849699	/nfs/dbraw/zinc/84/96/99/352849699.db2.gz	IVIJERKKNIBMJD-LURJTMIESA-N	0	0	138.166	0.945	10	30		ACEERN
CC(F)(F)CN1CCNC[C@@H]1C#N	575594426	352849701	/nfs/dbraw/zinc/84/97/01/352849701.db2.gz	IEKJRPZYEITJCD-ZETCQYMHSA-N	0	0	189.209	0.439	10	30		ACEERN
O=CC1=C(O)C2(CC1)CC2	575594465	352849812	/nfs/dbraw/zinc/84/98/12/352849812.db2.gz	IVIJERKKNIBMJD-ZCFIWIBFSA-N	0	0	138.166	0.945	10	30		ACEERN
C[C@@H](C=O)N1CCO[C@@H]2CCC[C@@H]21	575595206	352853812	/nfs/dbraw/zinc/85/38/12/352853812.db2.gz	XMVLUFLNMLKJAS-LPEHRKFASA-N	0	0	183.251	0.827	10	30		ACEERN
Cc1cc(C#N)nc(F)n1	575595494	352855312	/nfs/dbraw/zinc/85/53/12/352855312.db2.gz	LXYGOXBCMKJZSE-UHFFFAOYSA-N	0	0	137.117	0.796	10	30		ACEERN
N#C[C@@H](N)CN1CCC2(CC1)CC2	575595425	352855411	/nfs/dbraw/zinc/85/54/11/352855411.db2.gz	ILGZCKZFOZKERZ-SECBINFHSA-N	0	0	179.267	0.713	10	30		ACEERN
N#C[C@H](N)CN1CCC2(CC1)CC2	575595426	352855503	/nfs/dbraw/zinc/85/55/03/352855503.db2.gz	ILGZCKZFOZKERZ-VIFPVBQESA-N	0	0	179.267	0.713	10	30		ACEERN
C#CCOc1cncc(F)n1	575596869	352858718	/nfs/dbraw/zinc/85/87/18/352858718.db2.gz	KBDIJFZIDDXPJN-UHFFFAOYSA-N	0	0	152.128	0.628	10	30		ACEERN
C#CCOc1ccnc(F)n1	575596900	352859116	/nfs/dbraw/zinc/85/91/16/352859116.db2.gz	MCFBWEKNGKSXNT-UHFFFAOYSA-N	0	0	152.128	0.628	10	30		ACEERN
C#CCOc1cc(F)nc(F)n1	575597210	352859745	/nfs/dbraw/zinc/85/97/45/352859745.db2.gz	YKOPJMCBFJDAFN-UHFFFAOYSA-N	0	0	170.118	0.767	10	30		ACEERN
C#CCOc1nc(C)nc(Cl)n1	575597692	352860417	/nfs/dbraw/zinc/86/04/17/352860417.db2.gz	QEBQLLAMZKJBQP-UHFFFAOYSA-N	0	0	183.598	0.845	10	30		ACEERN
C#CCONc1ncnc(F)c1C	575600031	352862831	/nfs/dbraw/zinc/86/28/31/352862831.db2.gz	HTFDARMWZQKNPG-UHFFFAOYSA-N	0	0	181.170	0.901	10	30		ACEERN
C#CCON=c1cc(C)[n-]c(F)n1	575600273	352863447	/nfs/dbraw/zinc/86/34/47/352863447.db2.gz	YOLKQINQAWUOEC-UHFFFAOYSA-N	0	0	181.170	0.901	10	30		ACEERN
O=C(NO)c1ccc(F)nc1	575600087	352863609	/nfs/dbraw/zinc/86/36/09/352863609.db2.gz	GOXCRHBHMLNMLE-UHFFFAOYSA-N	0	0	156.116	0.340	10	30		ACEERN
C#Cc1cc2n(n1)CCCO2	575600966	352864148	/nfs/dbraw/zinc/86/41/48/352864148.db2.gz	BBHCJNHEMUOEHD-UHFFFAOYSA-N	0	0	148.165	0.647	10	30		ACEERN
N#Cc1ccn(CC2COC2)n1	575601653	352864796	/nfs/dbraw/zinc/86/47/96/352864796.db2.gz	AQHJNEMLOXVKLX-UHFFFAOYSA-N	0	0	163.180	0.401	10	30		ACEERN
C#CCn1cnc(CC)c(C)c1=O	575601574	352864801	/nfs/dbraw/zinc/86/48/01/352864801.db2.gz	JETNYUJESOOYOK-UHFFFAOYSA-N	0	0	176.219	0.747	10	30		ACEERN
N#Cc1nn2c(c1N)OCCC2	575601516	352865050	/nfs/dbraw/zinc/86/50/50/352865050.db2.gz	DCTZDPQEDQOCLI-UHFFFAOYSA-N	0	0	164.168	0.119	10	30		ACEERN
COc1ccc(/C=N/O)cc1CO	575602658	352866418	/nfs/dbraw/zinc/86/64/18/352866418.db2.gz	SHTYONMXMIWDJE-BJMVGYQFSA-N	0	0	181.191	0.996	10	30		ACEERN
C[C@H]1COc2c(N)c(C#N)nn2C1	575602911	352866754	/nfs/dbraw/zinc/86/67/54/352866754.db2.gz	WFBCWHPRHJJDDL-RXMQYKEDSA-N	0	0	178.195	0.365	10	30		ACEERN
N#Cc1ccn(CC2CC(O)C2)n1	575602867	352866923	/nfs/dbraw/zinc/86/69/23/352866923.db2.gz	YRELBEXVZOSPKA-UHFFFAOYSA-N	0	0	177.207	0.526	10	30		ACEERN
C[C@@H]1COc2c(N)c(C#N)nn2C1	575602915	352867142	/nfs/dbraw/zinc/86/71/42/352867142.db2.gz	WFBCWHPRHJJDDL-YFKPBYRVSA-N	0	0	178.195	0.365	10	30		ACEERN
COC(=O)c1cc(C)n(CC#N)n1	575602896	352867168	/nfs/dbraw/zinc/86/71/68/352867168.db2.gz	VVSAXHJQRJNGKJ-UHFFFAOYSA-N	0	0	179.179	0.502	10	30		ACEERN
CCCC[C@@H]1OCC[C@@H]1C(=O)ON	575623999	352867473	/nfs/dbraw/zinc/86/74/73/352867473.db2.gz	NGELLQSLVJMOTJ-YUMQZZPRSA-N	0	0	187.239	0.999	10	30		ACEERN
CCCC[C@H]1OCC[C@@H]1C(=O)ON	575623997	352867719	/nfs/dbraw/zinc/86/77/19/352867719.db2.gz	NGELLQSLVJMOTJ-JGVFFNPUSA-N	0	0	187.239	0.999	10	30		ACEERN
N#CCc1cc(N)c(O)c([N+](=O)[O-])c1	575718234	352897261	/nfs/dbraw/zinc/89/72/61/352897261.db2.gz	BHPPUQTXUNKSQO-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c(O)cc(N)cc1[N+](=O)[O-]	575718201	352897410	/nfs/dbraw/zinc/89/74/10/352897410.db2.gz	AOBYZXVHENXKBW-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1ccc([N+](=O)[O-])c(N)c1O	575718248	352897448	/nfs/dbraw/zinc/89/74/48/352897448.db2.gz	BNZRYWMVHWZVIV-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c([N+](=O)[O-])ccc(N)c1O	575718276	352897569	/nfs/dbraw/zinc/89/75/69/352897569.db2.gz	CQFBPULVXHHYDL-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(O)c(N)c([N+](=O)[O-])c1	575718568	352898065	/nfs/dbraw/zinc/89/80/65/352898065.db2.gz	GKJPVPYQDVXOMH-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c(N)cc([N+](=O)[O-])cc1O	575718580	352898126	/nfs/dbraw/zinc/89/81/26/352898126.db2.gz	GPNRCTZRAQBFPT-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1ccc(N)c(O)c1[N+](=O)[O-]	575718373	352898285	/nfs/dbraw/zinc/89/82/85/352898285.db2.gz	FSZBRVJLYWXTFG-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c([N+](=O)[O-])ccc(O)c1N	575718822	352898599	/nfs/dbraw/zinc/89/85/99/352898599.db2.gz	LGTUSCWGWJECRY-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc([N+](=O)[O-])cc(N)c1O	575718767	352898713	/nfs/dbraw/zinc/89/87/13/352898713.db2.gz	KFNDMOSJGWLZCQ-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1ccc(O)c(N)c1[N+](=O)[O-]	575718680	352898741	/nfs/dbraw/zinc/89/87/41/352898741.db2.gz	ICDJCXGBEJZSIG-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c(N)ccc(O)c1[N+](=O)[O-]	575718800	352898790	/nfs/dbraw/zinc/89/87/90/352898790.db2.gz	KWCMAHCPTWIAKV-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(N)c([N+](=O)[O-])cc1O	575718609	352898828	/nfs/dbraw/zinc/89/88/28/352898828.db2.gz	GVNTYXOQUZCGQS-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c(O)ccc(N)c1[N+](=O)[O-]	575718983	352899291	/nfs/dbraw/zinc/89/92/91/352899291.db2.gz	MEWWAGFLPDAERD-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(N)c(O)cc1[N+](=O)[O-]	575719076	352899383	/nfs/dbraw/zinc/89/93/83/352899383.db2.gz	NYAFQINTYAQFOJ-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(O)cc([N+](=O)[O-])c1N	575719440	352900078	/nfs/dbraw/zinc/90/00/78/352900078.db2.gz	VCUNLWZGJHOVIS-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1c(N)cc(O)cc1[N+](=O)[O-]	575719303	352900103	/nfs/dbraw/zinc/90/01/03/352900103.db2.gz	PJWBMVNCFQCRLF-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc([N+](=O)[O-])cc(O)c1N	575719417	352900118	/nfs/dbraw/zinc/90/01/18/352900118.db2.gz	UGZJZROYTGEFMO-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(O)c(N)cc1[N+](=O)[O-]	575719665	352900463	/nfs/dbraw/zinc/90/04/63/352900463.db2.gz	YJWFMBTWVFONBK-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#Cc1cc(N)c(O)cc1N	575722203	352901875	/nfs/dbraw/zinc/90/18/75/352901875.db2.gz	DRQGRINCDWQWHH-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#CCc1ccc([N+](=O)[O-])c(O)c1N	575719652	352900495	/nfs/dbraw/zinc/90/04/95/352900495.db2.gz	XWBNPIBPTJXBJV-UHFFFAOYSA-N	0	0	193.162	0.949	10	30		ACEERN
N#CCc1cc(O)c(N)cc1N	575722154	352901798	/nfs/dbraw/zinc/90/17/98/352901798.db2.gz	CATFDUZPOBMMEP-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
COc1cc(N)cc(N)c1CC#N	575722171	352901832	/nfs/dbraw/zinc/90/18/32/352901832.db2.gz	CYQNCYMQSYBCCL-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
COc1cc(CC#N)c(N)cc1N	575722184	352901854	/nfs/dbraw/zinc/90/18/54/352901854.db2.gz	DLIJBGMXBUBMCF-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
COc1c(N)cc(N)cc1CC#N	575722215	352901871	/nfs/dbraw/zinc/90/18/71/352901871.db2.gz	FCBOISPYMQEIBV-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
N#Cc1cc(O)c(N)cc1N	575722006	352901898	/nfs/dbraw/zinc/90/18/98/352901898.db2.gz	APLADZSIYUKMLO-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#Cc1cc(N)c(F)c(N)c1	575722192	352901924	/nfs/dbraw/zinc/90/19/24/352901924.db2.gz	DREDCTJJMJAPHC-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
N#CCc1c(N)cc(N)cc1O	575722106	352901948	/nfs/dbraw/zinc/90/19/48/352901948.db2.gz	BJKAOULNQOBOKZ-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
N#CCc1cc(N)cc(N)c1O	575722704	352902526	/nfs/dbraw/zinc/90/25/26/352902526.db2.gz	LHCZDOVZZZZNQK-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
N#Cc1c(N)cc(N)cc1O	575723027	352902476	/nfs/dbraw/zinc/90/24/76/352902476.db2.gz	MKOCYRDZKMRNLM-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#Cc1c(N)cc(N)cc1F	575722572	352902506	/nfs/dbraw/zinc/90/25/06/352902506.db2.gz	GJWQTVMESXQQET-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
N#Cc1c(N)ccc(N)c1F	575722574	352902508	/nfs/dbraw/zinc/90/25/08/352902508.db2.gz	GKQOVURVFLAVRY-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
COc1c(N)cc(CC#N)cc1N	575723022	352902524	/nfs/dbraw/zinc/90/25/24/352902524.db2.gz	MHODWECYWPTZRL-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
N#CCc1cc(N)c(O)cc1N	575723026	352902533	/nfs/dbraw/zinc/90/25/33/352902533.db2.gz	MJLFPSALZTTYQZ-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
N#Cc1cc(N)cc(N)c1F	575723017	352902542	/nfs/dbraw/zinc/90/25/42/352902542.db2.gz	MADGHVPKQVOZES-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
N#CCc1cc(N)c(O)c(N)c1	575723075	352902548	/nfs/dbraw/zinc/90/25/48/352902548.db2.gz	OHWZTOKGSSAHHG-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
N#CCc1cc(N)cc(O)c1N	575722586	352902555	/nfs/dbraw/zinc/90/25/55/352902555.db2.gz	HBJVNYJRIJLKBD-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
COc1cc(N)cc(CC#N)c1N	575722661	352902597	/nfs/dbraw/zinc/90/25/97/352902597.db2.gz	IZXAWRWLKOWCME-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
N#Cc1cc(N)cc(O)c1N	575723142	352902968	/nfs/dbraw/zinc/90/29/68/352902968.db2.gz	PZUFESDBVCYUIK-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#Cc1cc(N)c(O)c(N)c1	575723576	352902998	/nfs/dbraw/zinc/90/29/98/352902998.db2.gz	XXPBNEBRLHEVTL-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#Cc1ccc(N)c(O)c1N	575723116	352903061	/nfs/dbraw/zinc/90/30/61/352903061.db2.gz	PCBDZOHTNVYRAQ-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#Cc1cc(N)cc(N)c1O	575723653	352903075	/nfs/dbraw/zinc/90/30/75/352903075.db2.gz	ZUPAAGGFZBKOLJ-UHFFFAOYSA-N	0	0	149.153	0.428	10	30		ACEERN
N#CCc1c(N)ccc(N)c1O	575723423	352903143	/nfs/dbraw/zinc/90/31/43/352903143.db2.gz	UIQMMMJAQOOMEY-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
COc1cc(N)c(CC#N)cc1N	575723133	352903173	/nfs/dbraw/zinc/90/31/73/352903173.db2.gz	PQFXHINFUPYYMI-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
COc1c(N)ccc(N)c1CC#N	575723465	352903241	/nfs/dbraw/zinc/90/32/41/352903241.db2.gz	WMIQREDDVHNMSM-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
N#Cc1cc(N)cc(F)c1N	575723458	352903305	/nfs/dbraw/zinc/90/33/05/352903305.db2.gz	VZYYLYHUCDMOHV-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
N#CCc1ccc(N)c(O)c1N	575723548	352903322	/nfs/dbraw/zinc/90/33/22/352903322.db2.gz	XJBXBQMTJRTWBC-UHFFFAOYSA-N	0	0	163.180	0.623	10	30		ACEERN
N#Cc1ccc(N)c(F)c1N	575723343	352903332	/nfs/dbraw/zinc/90/33/32/352903332.db2.gz	RGBSQPMNOQILFQ-UHFFFAOYSA-N	0	0	151.144	0.862	10	30		ACEERN
C#C[C@](C)(O)C1(C#N)CC1	584603243	352906278	/nfs/dbraw/zinc/90/62/78/352906278.db2.gz	NJZXQFCQRKAYAO-ZETCQYMHSA-N	0	0	135.166	0.674	10	30		ACEERN
C#C[C@@](C)(O)C1(C#N)CC1	584603242	352906313	/nfs/dbraw/zinc/90/63/13/352906313.db2.gz	NJZXQFCQRKAYAO-SSDOTTSWSA-N	0	0	135.166	0.674	10	30		ACEERN
N[C@@H]1Oc2ccc(CC=O)cc2O1	584624008	352907870	/nfs/dbraw/zinc/90/78/70/352907870.db2.gz	PHLCNWJCTGGSGM-SECBINFHSA-N	0	0	179.175	0.442	10	30		ACEERN
N[C@H]1Oc2ccc(CC=O)cc2O1	584624011	352907899	/nfs/dbraw/zinc/90/78/99/352907899.db2.gz	PHLCNWJCTGGSGM-VIFPVBQESA-N	0	0	179.175	0.442	10	30		ACEERN
O=C1CC[C@@H]2C/C(=N/O)CCN12	584631424	352908283	/nfs/dbraw/zinc/90/82/83/352908283.db2.gz	UWNLNZQVKFVFPA-TUOMEMKJSA-N	0	0	168.196	0.601	10	30		ACEERN
C=CCOCC#CC(C)(C)O	584637251	352908533	/nfs/dbraw/zinc/90/85/33/352908533.db2.gz	QJVZFMIVHWOHLX-UHFFFAOYSA-N	0	0	154.209	0.963	10	30		ACEERN
CSc1c(C#N)c(=O)n(C)n1C	584658920	352909767	/nfs/dbraw/zinc/90/97/67/352909767.db2.gz	RVQGSQJZSNIWLP-UHFFFAOYSA-N	0	0	183.236	0.317	10	30		ACEERN
C=CCc1c(C(=O)OC)n(C)[nH]c1=O	584658908	352909776	/nfs/dbraw/zinc/90/97/76/352909776.db2.gz	RQIUYJUUAPGJFZ-UHFFFAOYSA-N	0	0	196.206	0.641	10	30		ACEERN
CCOC(=O)C#Cc1ccc(C)nn1	585143816	352910465	/nfs/dbraw/zinc/91/04/65/352910465.db2.gz	OHEUJVRLRBYHMR-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
CCOC(=O)C#Cc1ncc(F)cn1	585143827	352910489	/nfs/dbraw/zinc/91/04/89/352910489.db2.gz	PCBSWNLWRKGRAJ-UHFFFAOYSA-N	0	0	194.165	0.530	10	30		ACEERN
CCOC(=O)C#Cc1cc(C)ncn1	585143829	352910497	/nfs/dbraw/zinc/91/04/97/352910497.db2.gz	PDBGNBPBBJRUTJ-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
C[C@@H](O)C#Cc1ncccn1	585144228	352910805	/nfs/dbraw/zinc/91/08/05/352910805.db2.gz	GIJYSHVLJGJEPB-SSDOTTSWSA-N	0	0	148.165	0.209	10	30		ACEERN
C(#Cc1cnccn1)Cn1ccnc1	585144918	352911063	/nfs/dbraw/zinc/91/10/63/352911063.db2.gz	AHVXOLSWCFHMJQ-UHFFFAOYSA-N	0	0	184.202	0.725	10	30		ACEERN
COCC#Cc1cnc(C#N)nc1	585145271	352911494	/nfs/dbraw/zinc/91/14/94/352911494.db2.gz	KGLYUKXNRDHJLQ-UHFFFAOYSA-N	0	0	173.175	0.346	10	30		ACEERN
COCC#Cc1nccnc1C	585145321	352911457	/nfs/dbraw/zinc/91/14/57/352911457.db2.gz	MXIFPNYWGPXAON-UHFFFAOYSA-N	0	0	162.192	0.783	10	30		ACEERN
COCC#Cc1cncnc1	585145235	352911464	/nfs/dbraw/zinc/91/14/64/352911464.db2.gz	ITRRUHNPBYRQDN-UHFFFAOYSA-N	0	0	148.165	0.475	10	30		ACEERN
C#CC1=NS(=O)(=O)c2ccccc21	585145267	352911473	/nfs/dbraw/zinc/91/14/73/352911473.db2.gz	KANQAKJXYXGTGI-UHFFFAOYSA-N	0	0	191.211	0.811	10	30		ACEERN
COCC#Cc1ccc(C)nn1	585145268	352911477	/nfs/dbraw/zinc/91/14/77/352911477.db2.gz	KBGZNJUIMIIQMA-UHFFFAOYSA-N	0	0	162.192	0.783	10	30		ACEERN
C(#Cc1ncccn1)Cn1cccn1	585145218	352911527	/nfs/dbraw/zinc/91/15/27/352911527.db2.gz	IFJLKJNIPWDVNE-UHFFFAOYSA-N	0	0	184.202	0.725	10	30		ACEERN
COCC#Cc1cc(N(C)C)ncn1	585145272	352911533	/nfs/dbraw/zinc/91/15/33/352911533.db2.gz	KLFSRNPKHDBQHR-UHFFFAOYSA-N	0	0	191.234	0.541	10	30		ACEERN
C#Cc1cc2c(nn1)CCC2	585145283	352911542	/nfs/dbraw/zinc/91/15/42/352911542.db2.gz	KZMLGILCAMLKCI-UHFFFAOYSA-N	0	0	144.177	0.947	10	30		ACEERN
C#Cc1nccn2c(C)nnc12	585145309	352911545	/nfs/dbraw/zinc/91/15/45/352911545.db2.gz	MGKFNUJIQVYFKZ-UHFFFAOYSA-N	0	0	158.164	0.414	10	30		ACEERN
Cn1cncc1C#CCn1ccnc1	585145222	352911556	/nfs/dbraw/zinc/91/15/56/352911556.db2.gz	IJSRVQNRLDCUFE-UHFFFAOYSA-N	0	0	186.218	0.668	10	30		ACEERN
COCC#Cc1ccnc(C)n1	585145239	352911563	/nfs/dbraw/zinc/91/15/63/352911563.db2.gz	IVNPTJMHSBLSRA-UHFFFAOYSA-N	0	0	162.192	0.783	10	30		ACEERN
Nc1ccnc(C#CCn2ccnc2)c1	585145319	352911570	/nfs/dbraw/zinc/91/15/70/352911570.db2.gz	MUWGWZQBLLFFGQ-UHFFFAOYSA-N	0	0	198.229	0.912	10	30		ACEERN
COCC#Cc1nccc(C)n1	585145322	352911577	/nfs/dbraw/zinc/91/15/77/352911577.db2.gz	MXTWHKYRDZFGPD-UHFFFAOYSA-N	0	0	162.192	0.783	10	30		ACEERN
C(#Cc1cncnc1)Cn1cccn1	585145285	352911580	/nfs/dbraw/zinc/91/15/80/352911580.db2.gz	LFSRXVHVDRHMLJ-UHFFFAOYSA-N	0	0	184.202	0.725	10	30		ACEERN
COCC#Cc1cncc(C)n1	585145225	352911583	/nfs/dbraw/zinc/91/15/83/352911583.db2.gz	IMJMYOLCHLQXAO-UHFFFAOYSA-N	0	0	162.192	0.783	10	30		ACEERN
C#Cc1ccc2nnc(C)n2n1	585145310	352911598	/nfs/dbraw/zinc/91/15/98/352911598.db2.gz	MGOYHXZBFQFYHD-UHFFFAOYSA-N	0	0	158.164	0.414	10	30		ACEERN
CC#CCN(C)C(=O)CSC	590531442	352914267	/nfs/dbraw/zinc/91/42/67/352914267.db2.gz	ORWSSPTZBZTAOI-UHFFFAOYSA-N	0	0	171.265	0.831	10	30		ACEERN
C[C@@H](CCO)NC(=O)CC1(C#N)CC1	590304117	352912532	/nfs/dbraw/zinc/91/25/32/352912532.db2.gz	CIBFZLRQEGHBQT-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
CC(C)(O)CNC(=O)CC1(C#N)CC1	590286262	352912587	/nfs/dbraw/zinc/91/25/87/352912587.db2.gz	GNWHUBSSFRTKQT-UHFFFAOYSA-N	0	0	196.250	0.567	10	30		ACEERN
N#CC1(CC(=O)N2CC[C@@H](O)C2)CC1	590289989	352912628	/nfs/dbraw/zinc/91/26/28/352912628.db2.gz	YBCMTAVMCKYJTI-MRVPVSSYSA-N	0	0	194.234	0.273	10	30		ACEERN
N#CC1(CC(=O)N[C@@H]2CCOC2)CC1	590313060	352912644	/nfs/dbraw/zinc/91/26/44/352912644.db2.gz	HZUFCIWCFVZGLQ-MRVPVSSYSA-N	0	0	194.234	0.585	10	30		ACEERN
C[C@H](CO)N(C)C(=O)CC1(C#N)CC1	590313528	352912654	/nfs/dbraw/zinc/91/26/54/352912654.db2.gz	HUAKQJQUWALNHX-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@H](O)CN(C)C(=O)CC1(C#N)CC1	590289745	352912709	/nfs/dbraw/zinc/91/27/09/352912709.db2.gz	UVXISEIQPKSDMH-QMMMGPOBSA-N	0	0	196.250	0.519	10	30		ACEERN
C[C@@H](O)CN(C)C(=O)CC1(C#N)CC1	590289744	352912756	/nfs/dbraw/zinc/91/27/56/352912756.db2.gz	UVXISEIQPKSDMH-MRVPVSSYSA-N	0	0	196.250	0.519	10	30		ACEERN
CC1(O)CN(C(=O)CC2(C#N)CC2)C1	590309553	352912766	/nfs/dbraw/zinc/91/27/66/352912766.db2.gz	SOYFEVCWIOFKBZ-UHFFFAOYSA-N	0	0	194.234	0.273	10	30		ACEERN
N#CC1(CC(=O)N[C@H]2CCOC2)CC1	590313063	352912787	/nfs/dbraw/zinc/91/27/87/352912787.db2.gz	HZUFCIWCFVZGLQ-QMMMGPOBSA-N	0	0	194.234	0.585	10	30		ACEERN
N#CC1(CC(=O)NC2(CO)CC2)CC1	590313521	352912859	/nfs/dbraw/zinc/91/28/59/352912859.db2.gz	AVUDHMSMCPDDLR-UHFFFAOYSA-N	0	0	194.234	0.321	10	30		ACEERN
N#CC1(CC(=O)N2CC[C@H](O)C2)CC1	590289758	352912888	/nfs/dbraw/zinc/91/28/88/352912888.db2.gz	YBCMTAVMCKYJTI-QMMMGPOBSA-N	0	0	194.234	0.273	10	30		ACEERN
C[C@H](CCO)NC(=O)CC1(C#N)CC1	590304116	352912961	/nfs/dbraw/zinc/91/29/61/352912961.db2.gz	CIBFZLRQEGHBQT-MRVPVSSYSA-N	0	0	196.250	0.567	10	30		ACEERN
COC[C@@H]1CCN1C(=O)CC#N	590496783	352913179	/nfs/dbraw/zinc/91/31/79/352913179.db2.gz	GYGVYDRPCARPBV-ZETCQYMHSA-N	0	0	168.196	0.147	10	30		ACEERN
COC[C@@H]1CCN1C(=O)CCCC#N	590496785	352913372	/nfs/dbraw/zinc/91/33/72/352913372.db2.gz	ITVQFEHTXIGYMJ-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
COC[C@H]1CCN1C(=O)CC#N	590496779	352913467	/nfs/dbraw/zinc/91/34/67/352913467.db2.gz	GYGVYDRPCARPBV-SSDOTTSWSA-N	0	0	168.196	0.147	10	30		ACEERN
N#CC1CN(C(=O)CC2(C#N)CC2)C1	590492488	352913659	/nfs/dbraw/zinc/91/36/59/352913659.db2.gz	XZLMPIYDOKNCNW-UHFFFAOYSA-N	0	0	189.218	0.662	10	30		ACEERN
COC[C@H]1CCN1C(=O)CCCC#N	590496784	352913708	/nfs/dbraw/zinc/91/37/08/352913708.db2.gz	ITVQFEHTXIGYMJ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C[C@H](F)CCNC(=O)CC#N	590506355	352914334	/nfs/dbraw/zinc/91/43/34/352914334.db2.gz	MBLJSDUBEQUIAD-LURJTMIESA-N	0	0	158.176	0.764	10	30		ACEERN
C[C@@H](F)CCNC(=O)CC#N	590506356	352914422	/nfs/dbraw/zinc/91/44/22/352914422.db2.gz	MBLJSDUBEQUIAD-ZCFIWIBFSA-N	0	0	158.176	0.764	10	30		ACEERN
C=CCN(C)Cc1nnc(C)n1C	590966629	352915532	/nfs/dbraw/zinc/91/55/32/352915532.db2.gz	YSXSWBRGOPNYTK-UHFFFAOYSA-N	0	0	180.255	0.741	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC(C)(CO)C1	593735279	352919074	/nfs/dbraw/zinc/91/90/74/352919074.db2.gz	LGJRXMPBRWKYLF-QMMMGPOBSA-N	0	0	196.250	0.377	10	30		ACEERN
CC[C@@H](C#N)C(=O)N[C@H]1C[C@@](C)(O)C1	593744084	352919133	/nfs/dbraw/zinc/91/91/33/352919133.db2.gz	KGXNSTYESLOCHK-OYNCUSHFSA-N	0	0	196.250	0.566	10	30		ACEERN
CC[C@H](C#N)C(=O)N[C@H]1C[C@@](C)(O)C1	593744083	352919169	/nfs/dbraw/zinc/91/91/69/352919169.db2.gz	KGXNSTYESLOCHK-MRTMQBJTSA-N	0	0	196.250	0.566	10	30		ACEERN
C=CCn1cc(CC(=O)OCC)nn1	594647862	352919817	/nfs/dbraw/zinc/91/98/17/352919817.db2.gz	NFLFCFCJXYRWCM-UHFFFAOYSA-N	0	0	195.222	0.570	10	30		ACEERN
C=CCn1cc(CCC#N)nn1	594647272	352920020	/nfs/dbraw/zinc/92/00/20/352920020.db2.gz	FJPACWOHQODVBK-UHFFFAOYSA-N	0	0	162.196	0.920	10	30		ACEERN
COCCN(CC#N)CC1(C)COC1	595523029	352920304	/nfs/dbraw/zinc/92/03/04/352920304.db2.gz	FYKAKZIUADPBJG-UHFFFAOYSA-N	0	0	198.266	0.495	10	30		ACEERN
C[C@]12COC[C@H]1CN(CC#N)C2	595756923	352921442	/nfs/dbraw/zinc/92/14/42/352921442.db2.gz	HTJFJQUXBGVMSZ-BDAKNGLRSA-N	0	0	166.224	0.478	10	30		ACEERN
N#CCN1CCC[C@](O)(C2CC2)C1	595753330	352921486	/nfs/dbraw/zinc/92/14/86/352921486.db2.gz	YSCUAUYYKVMQSM-SNVBAGLBSA-N	0	0	180.251	0.747	10	30		ACEERN
C[C@@]12COC[C@@H]1CN(CC#N)C2	595756924	352921545	/nfs/dbraw/zinc/92/15/45/352921545.db2.gz	HTJFJQUXBGVMSZ-DTWKUNHWSA-N	0	0	166.224	0.478	10	30		ACEERN
C[C@H]1CN(CCC#N)C[C@@H](C)[C@@H]1O	595752913	352921585	/nfs/dbraw/zinc/92/15/85/352921585.db2.gz	ZDPCQICOORFKEB-MYJAWHEDSA-N	0	0	182.267	0.849	10	30		ACEERN
N#CC1(CN2CC[C@@]3(O)C[C@H]3C2)CC1	595757034	352921618	/nfs/dbraw/zinc/92/16/18/352921618.db2.gz	LFVXHIOZZQVACA-GXSJLCMTSA-N	0	0	192.262	0.747	10	30		ACEERN
C[C@H]1CN(CCC#N)C[C@H](C)C1O	595752912	352921631	/nfs/dbraw/zinc/92/16/31/352921631.db2.gz	ZDPCQICOORFKEB-IUCAKERBSA-N	0	0	182.267	0.849	10	30		ACEERN
C[C@@]12COC[C@H]1CN(CC#N)C2	595756926	352921669	/nfs/dbraw/zinc/92/16/69/352921669.db2.gz	HTJFJQUXBGVMSZ-RKDXNWHRSA-N	0	0	166.224	0.478	10	30		ACEERN
N#CCN1CCC[C@@](O)(C2CC2)C1	595753328	352921684	/nfs/dbraw/zinc/92/16/84/352921684.db2.gz	YSCUAUYYKVMQSM-JTQLQIEISA-N	0	0	180.251	0.747	10	30		ACEERN
C[C@@H]1CN(CCC#N)C[C@@H](C)C1O	595752914	352921701	/nfs/dbraw/zinc/92/17/01/352921701.db2.gz	ZDPCQICOORFKEB-RKDXNWHRSA-N	0	0	182.267	0.849	10	30		ACEERN
C[C@]12COC[C@@H]1CN(CC#N)C2	595756925	352921708	/nfs/dbraw/zinc/92/17/08/352921708.db2.gz	HTJFJQUXBGVMSZ-IUCAKERBSA-N	0	0	166.224	0.478	10	30		ACEERN
CCN(CCCNC(C)=O)[C@H](C)C#N	595814311	352922086	/nfs/dbraw/zinc/92/20/86/352922086.db2.gz	TXSPFSFBXYUXLS-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCN(CCCNC(C)=O)[C@@H](C)C#N	595814312	352922110	/nfs/dbraw/zinc/92/21/10/352922110.db2.gz	TXSPFSFBXYUXLS-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@@H](O)[C@H](C)C1	597462296	352923669	/nfs/dbraw/zinc/92/36/69/352923669.db2.gz	LKDXFTFLISQPOC-IWSPIJDZSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H]1CN(C(=O)[C@H](C)CC#N)C[C@@H]1O	597462297	352923672	/nfs/dbraw/zinc/92/36/72/352923672.db2.gz	LKDXFTFLISQPOC-VGMNWLOBSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@@H](C)[C@@H](O)C1	597462294	352923679	/nfs/dbraw/zinc/92/36/79/352923679.db2.gz	LKDXFTFLISQPOC-HLTSFMKQSA-N	0	0	196.250	0.375	10	30		ACEERN
C[C@H]1CN(C(=O)[C@H](C)CC#N)C[C@H]1O	597462295	352923682	/nfs/dbraw/zinc/92/36/82/352923682.db2.gz	LKDXFTFLISQPOC-HRDYMLBCSA-N	0	0	196.250	0.375	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)[C@H](C)CC#N	597459330	352923686	/nfs/dbraw/zinc/92/36/86/352923686.db2.gz	MSLKKXFRPZLSEN-RKDXNWHRSA-N	0	0	198.266	0.669	10	30		ACEERN
C=CCOCCNC(=O)[C@H](C)CC#N	597489572	352923693	/nfs/dbraw/zinc/92/36/93/352923693.db2.gz	SXJUDDOBWNCMJQ-SECBINFHSA-N	0	0	196.250	0.855	10	30		ACEERN
C=CCOCCNC(=O)[C@@H](C)CC#N	597489577	352923697	/nfs/dbraw/zinc/92/36/97/352923697.db2.gz	SXJUDDOBWNCMJQ-VIFPVBQESA-N	0	0	196.250	0.855	10	30		ACEERN
CC[C@H](C)[C@@H](C)C(=O)N[C@@H](C#N)CO	597741354	352923986	/nfs/dbraw/zinc/92/39/86/352923986.db2.gz	HMXFECZDSWTFHB-YIZRAAEISA-N	0	0	198.266	0.669	10	30		ACEERN
N#C[C@H](CO)NC(=O)C1=CCCCC1	597741300	352923917	/nfs/dbraw/zinc/92/39/17/352923917.db2.gz	HKXIHLOMYQQMBY-SECBINFHSA-N	0	0	194.234	0.487	10	30		ACEERN
CC[C@H](C)[C@H](C)C(=O)N[C@H](C#N)CO	597741352	352923929	/nfs/dbraw/zinc/92/39/29/352923929.db2.gz	HMXFECZDSWTFHB-XHNCKOQMSA-N	0	0	198.266	0.669	10	30		ACEERN
CC1=C(C(=O)N[C@@H](C#N)CO)CCC1	597741333	352923937	/nfs/dbraw/zinc/92/39/37/352923937.db2.gz	NRMYHOXRSGRHCO-QMMMGPOBSA-N	0	0	194.234	0.487	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C1=CCCCC1	597741301	352923942	/nfs/dbraw/zinc/92/39/42/352923942.db2.gz	HKXIHLOMYQQMBY-VIFPVBQESA-N	0	0	194.234	0.487	10	30		ACEERN
CC[C@H](C)[C@@H](C)C(=O)N[C@H](C#N)CO	597741350	352923948	/nfs/dbraw/zinc/92/39/48/352923948.db2.gz	HMXFECZDSWTFHB-DJLDLDEBSA-N	0	0	198.266	0.669	10	30		ACEERN
CC[C@H](C)[C@H](C)C(=O)N[C@@H](C#N)CO	597741348	352923953	/nfs/dbraw/zinc/92/39/53/352923953.db2.gz	HMXFECZDSWTFHB-CIUDSAMLSA-N	0	0	198.266	0.669	10	30		ACEERN
CC(C)[C@@H]1C[C@@H]1C(=O)N[C@@H](C#N)CO	597741288	352923958	/nfs/dbraw/zinc/92/39/58/352923958.db2.gz	HHJKNQNONVAKBA-CIUDSAMLSA-N	0	0	196.250	0.279	10	30		ACEERN
CC1=C(C(=O)N[C@H](C#N)CO)CCC1	597741330	352923960	/nfs/dbraw/zinc/92/39/60/352923960.db2.gz	NRMYHOXRSGRHCO-MRVPVSSYSA-N	0	0	194.234	0.487	10	30		ACEERN
N#C[C@H](CO)NC(=O)C1CC2(CC2)C1	597741482	352923965	/nfs/dbraw/zinc/92/39/65/352923965.db2.gz	UJOGLNUNQVVARH-MRVPVSSYSA-N	0	0	194.234	0.177	10	30		ACEERN
CC(C)[C@@H]1C[C@H]1C(=O)N[C@@H](C#N)CO	597741291	352923970	/nfs/dbraw/zinc/92/39/70/352923970.db2.gz	HHJKNQNONVAKBA-XHNCKOQMSA-N	0	0	196.250	0.279	10	30		ACEERN
CC(C)[C@@H]1C[C@H]1C(=O)N[C@H](C#N)CO	597741289	352923974	/nfs/dbraw/zinc/92/39/74/352923974.db2.gz	HHJKNQNONVAKBA-HRDYMLBCSA-N	0	0	196.250	0.279	10	30		ACEERN
CC(C)[C@@H]1C[C@@H]1C(=O)N[C@H](C#N)CO	597741290	352923982	/nfs/dbraw/zinc/92/39/82/352923982.db2.gz	HHJKNQNONVAKBA-VGMNWLOBSA-N	0	0	196.250	0.279	10	30		ACEERN
Cc1nc(C#N)n(CCCO)c1C	603349280	352925962	/nfs/dbraw/zinc/92/59/62/352925962.db2.gz	IKKCICUIPFSWFZ-UHFFFAOYSA-N	0	0	179.223	0.754	10	30		ACEERN
Cc1nc(C#N)n(CC#N)c1C	603349939	352925924	/nfs/dbraw/zinc/92/59/24/352925924.db2.gz	OFRDMAHEXMQORP-UHFFFAOYSA-N	0	0	160.180	0.895	10	30		ACEERN
CNC(=O)Cn1c(C#N)nc(C)c1C	603349270	352925954	/nfs/dbraw/zinc/92/59/54/352925954.db2.gz	VEKWEWOWXVFLDU-UHFFFAOYSA-N	0	0	192.222	0.118	10	30		ACEERN
Cc1nc(C#N)n(CCO)c1C	603350395	352925956	/nfs/dbraw/zinc/92/59/56/352925956.db2.gz	TVKGGBXOYWKCMX-UHFFFAOYSA-N	0	0	165.196	0.364	10	30		ACEERN
CC#CCN(C)CC(=O)NC(C)(C)C	607725695	352926827	/nfs/dbraw/zinc/92/68/27/352926827.db2.gz	PMYNKDDHVDEAID-UHFFFAOYSA-N	0	0	196.294	0.856	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCC[C@@H](O)C1	610483853	352927111	/nfs/dbraw/zinc/92/71/11/352927111.db2.gz	JTMCBOHBMWAZPM-HRDYMLBCSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCC[C@H](O)C1	610483852	352927135	/nfs/dbraw/zinc/92/71/35/352927135.db2.gz	JTMCBOHBMWAZPM-HLTSFMKQSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1CCC[C@@H](O)C1	610483854	352927160	/nfs/dbraw/zinc/92/71/60/352927160.db2.gz	JTMCBOHBMWAZPM-IWSPIJDZSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1CCC[C@H](O)C1	610483855	352927169	/nfs/dbraw/zinc/92/71/69/352927169.db2.gz	JTMCBOHBMWAZPM-VGMNWLOBSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](C(=O)NCC#N)C1CCOCC1	611114991	352927620	/nfs/dbraw/zinc/92/76/20/352927620.db2.gz	VRVOVSMPFPTSTM-QMMMGPOBSA-N	0	0	196.250	0.689	10	30		ACEERN
C[C@@H](C(=O)NCC#N)C1CCOCC1	611114990	352927779	/nfs/dbraw/zinc/92/77/79/352927779.db2.gz	VRVOVSMPFPTSTM-MRVPVSSYSA-N	0	0	196.250	0.689	10	30		ACEERN
CN(CC(N)=O)Cc1ccc(C#N)o1	611253832	352928638	/nfs/dbraw/zinc/92/86/38/352928638.db2.gz	JQRFWXUGJCHFSP-UHFFFAOYSA-N	0	0	193.206	0.068	10	30		ACEERN
C[C@@H](CO)CN(CCC#N)CCC#N	611236038	352929168	/nfs/dbraw/zinc/92/91/68/352929168.db2.gz	KHAGOIAXYGXMGZ-SNVBAGLBSA-N	0	0	195.266	0.744	10	30		ACEERN
COC[C@H](C)CN1CC(O)(CC#N)C1	616140801	352930760	/nfs/dbraw/zinc/93/07/60/352930760.db2.gz	BDIBSWAIMZYIIF-SECBINFHSA-N	0	0	198.266	0.229	10	30		ACEERN
C=C(CC)CNC(=O)[C@@H]1[C@H]2COC[C@H]21	616114740	352930779	/nfs/dbraw/zinc/93/07/79/352930779.db2.gz	CYDUTLWBPQLIMY-MYJAWHEDSA-N	0	0	195.262	0.961	10	30		ACEERN
COC[C@@H](C)CN1CC(O)(CC#N)C1	616140807	352930830	/nfs/dbraw/zinc/93/08/30/352930830.db2.gz	BDIBSWAIMZYIIF-VIFPVBQESA-N	0	0	198.266	0.229	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@@H]1C[C@H]1C1CC1	616117857	352930869	/nfs/dbraw/zinc/93/08/69/352930869.db2.gz	RNAUAEAPWXRNTR-GUBZILKMSA-N	0	0	195.262	0.696	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@@H]1C[C@H]1C1CC1	616117859	352930884	/nfs/dbraw/zinc/93/08/84/352930884.db2.gz	RNAUAEAPWXRNTR-LPEHRKFASA-N	0	0	195.262	0.696	10	30		ACEERN
N#CCNC(=O)c1cc(C#N)ccn1	619877399	352933398	/nfs/dbraw/zinc/93/33/98/352933398.db2.gz	UWGKNYDBVVXDST-UHFFFAOYSA-N	0	0	186.174	0.207	10	30		ACEERN
CC#CCN1CCOC[C@@H]1CCOC	643406200	352951091	/nfs/dbraw/zinc/95/10/91/352951091.db2.gz	FSPSNEKGPWAGMO-NSHDSACASA-N	0	0	197.278	0.747	10	30		ACEERN
CC#CCN1CCOC[C@H]1CCOC	643406199	352951381	/nfs/dbraw/zinc/95/13/81/352951381.db2.gz	FSPSNEKGPWAGMO-LLVKDONJSA-N	0	0	197.278	0.747	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)NCC	643624206	353004635	/nfs/dbraw/zinc/00/46/35/353004635.db2.gz	SJUVREXHLKWNME-IUCAKERBSA-N	0	0	198.266	0.897	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(N)=O	643624191	353004722	/nfs/dbraw/zinc/00/47/22/353004722.db2.gz	QUAMLSSHAILPEX-BQBZGAKWSA-N	0	0	170.212	0.246	10	30		ACEERN
C#CCSO	643847235	353008082	/nfs/dbraw/zinc/00/80/82/353008082.db2.gz	ILTRHAOVATZZHZ-UHFFFAOYSA-N	0	0	88.131	0.826	10	30		ACEERN
N#CCSO	643846654	353008270	/nfs/dbraw/zinc/00/82/70/353008270.db2.gz	LMOWLLDGTITRKF-UHFFFAOYSA-N	0	0	89.119	0.716	10	30		ACEERN
C#CCSc1n[nH]c(=O)n1C(C)C	3046092	371617071	/nfs/dbraw/zinc/61/70/71/371617071.db2.gz	HPENCMHIKAHCHH-UHFFFAOYSA-N	0	0	197.263	0.878	10	30		ACEERN
O=S(=O)(C[C@H]1CO1)c1ccccc1	5774979	371619646	/nfs/dbraw/zinc/61/96/46/371619646.db2.gz	YIHDITYSCQZFDX-MRVPVSSYSA-N	0	0	198.243	0.859	10	30		ACEERN
O=S(=O)(C[C@@H]1CO1)c1ccccc1	5774977	371619748	/nfs/dbraw/zinc/61/97/48/371619748.db2.gz	YIHDITYSCQZFDX-QMMMGPOBSA-N	0	0	198.243	0.859	10	30		ACEERN
CN1C(C)(C)C(=CN=O)N(O)C1(C)C	19324187	371625220	/nfs/dbraw/zinc/62/52/20/371625220.db2.gz	UKTJOOBURCPLTL-UXBLZVDNSA-N	0	0	199.254	0.858	10	30		ACEERN
[N-]=[N+]=Nc1ccc2nnnn2n1	32224817	371630821	/nfs/dbraw/zinc/63/08/21/371630821.db2.gz	PTKPVHXLFXCKSF-UHFFFAOYSA-N	0	0	162.116	0.461	10	30		ACEERN
CC[C@@H](C#N)C(=O)OC	32214483	371631266	/nfs/dbraw/zinc/63/12/66/371631266.db2.gz	DZTZUXKILWFDMG-YFKPBYRVSA-N	0	0	127.143	0.709	10	30		ACEERN
O=CC1=C(O)CCC1	32302947	371631842	/nfs/dbraw/zinc/63/18/42/371631842.db2.gz	ZAIBWUAGAZIQMM-YFKPBYRVSA-N	0	0	112.128	0.555	10	30		ACEERN
O=C1C=CC(=O)C(CCO)=C1	59436105	371636750	/nfs/dbraw/zinc/63/67/50/371636750.db2.gz	WHQBBZVPUDDZTH-UHFFFAOYSA-N	0	0	152.149	0.003	10	30		ACEERN
CC(C)[C@@H](C#N)N1C(=O)C=CC1=O	70664474	371643148	/nfs/dbraw/zinc/64/31/48/371643148.db2.gz	BUTMVULECQTTRF-SSDOTTSWSA-N	0	0	178.191	0.460	10	30		ACEERN
C#CCNc1cc(C(N)=O)ccc1F	68990144	371641954	/nfs/dbraw/zinc/64/19/54/371641954.db2.gz	ZZZJIBODZYLKMF-UHFFFAOYSA-N	0	0	192.193	0.970	10	30		ACEERN
C[C@@H]1CC(=O)N([C@@H](C#N)C2CC2)C1=O	70664575	371642789	/nfs/dbraw/zinc/64/27/89/371642789.db2.gz	VXFQULOCHJGPKC-SVRRBLITSA-N	0	0	192.218	0.684	10	30		ACEERN
CC[C@H](C(N)=O)N1CCCC[C@@H]1C#N	70662692	371642799	/nfs/dbraw/zinc/64/27/99/371642799.db2.gz	VCISOGMHKLCMPF-RKDXNWHRSA-N	0	0	195.266	0.628	10	30		ACEERN
CC[C@@H](C(N)=O)N1CCCC[C@@H]1C#N	70662691	371642977	/nfs/dbraw/zinc/64/29/77/371642977.db2.gz	VCISOGMHKLCMPF-BDAKNGLRSA-N	0	0	195.266	0.628	10	30		ACEERN
CNC(=O)CN1CCCC[C@@H]1C#N	70662663	371642996	/nfs/dbraw/zinc/64/29/96/371642996.db2.gz	PEPUASGGHIKTIV-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
C[C@H](C(N)=O)N1CCCC[C@@H]1C#N	70662726	371643001	/nfs/dbraw/zinc/64/30/01/371643001.db2.gz	RHKUEOKAUAZMCP-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
CCNC(=O)N[C@@H](C#N)C(C)C	70664264	371643008	/nfs/dbraw/zinc/64/30/08/371643008.db2.gz	XDBAEWYWBDCMDF-ZETCQYMHSA-N	0	0	169.228	0.854	10	30		ACEERN
N#C[C@@H](NC(=O)NC1CC1)C1CC1	70664320	371643047	/nfs/dbraw/zinc/64/30/47/371643047.db2.gz	YIUQOFXYIOOLHJ-MRVPVSSYSA-N	0	0	179.223	0.750	10	30		ACEERN
CC(C)NC(=O)N[C@@H](C#N)C1CC1	70664306	371643053	/nfs/dbraw/zinc/64/30/53/371643053.db2.gz	VBJXYOIIVOTRFO-QMMMGPOBSA-N	0	0	181.239	0.996	10	30		ACEERN
C[C@@H](O)CN1CCCC[C@@H]1C#N	70662754	371643060	/nfs/dbraw/zinc/64/30/60/371643060.db2.gz	AOLYIZIEFOYFJN-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
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C[C@H](O)CN1CCCC[C@@H]1C#N	70662753	371643156	/nfs/dbraw/zinc/64/31/56/371643156.db2.gz	AOLYIZIEFOYFJN-DTWKUNHWSA-N	0	0	168.240	0.745	10	30		ACEERN
N#C[C@@H](C1CC1)N1C(=O)CCC1=O	70664516	371643204	/nfs/dbraw/zinc/64/32/04/371643204.db2.gz	LRLXXZAVPBTOOD-ZETCQYMHSA-N	0	0	178.191	0.438	10	30		ACEERN
N#C[C@H]1CCCCN1CCO	70662696	371643246	/nfs/dbraw/zinc/64/32/46/371643246.db2.gz	WCUUWMLLABTOGO-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
N#C[C@@H]1CCCCN1CCO	70662695	371643275	/nfs/dbraw/zinc/64/32/75/371643275.db2.gz	WCUUWMLLABTOGO-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
CC(C)[C@H](C#N)N1C(=O)C=CC1=O	70664475	371643339	/nfs/dbraw/zinc/64/33/39/371643339.db2.gz	BUTMVULECQTTRF-ZETCQYMHSA-N	0	0	178.191	0.460	10	30		ACEERN
CC1=CC(=O)N([C@H](C#N)C(C)C)C1=O	70664498	371643344	/nfs/dbraw/zinc/64/33/44/371643344.db2.gz	MMQLVVJWERGGOK-MRVPVSSYSA-N	0	0	192.218	0.850	10	30		ACEERN
N#C[C@H](C1CC1)N1C(=O)CCC1=O	70664515	371643351	/nfs/dbraw/zinc/64/33/51/371643351.db2.gz	LRLXXZAVPBTOOD-SSDOTTSWSA-N	0	0	178.191	0.438	10	30		ACEERN
C[C@@H](C(N)=O)N1CCCC[C@@H]1C#N	70662725	371643402	/nfs/dbraw/zinc/64/34/02/371643402.db2.gz	RHKUEOKAUAZMCP-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
CC(C)[C@@H](C#N)N1C(=O)C[C@@H](C)C1=O	70664504	371643426	/nfs/dbraw/zinc/64/34/26/371643426.db2.gz	XVAFZBRYGZOXLQ-HTQZYQBOSA-N	0	0	194.234	0.930	10	30		ACEERN
CCC(=O)N1CCC[C@H](/C(N)=N/O)C1	70663412	371643445	/nfs/dbraw/zinc/64/34/45/371643445.db2.gz	BUGYKMHRESFPOY-ZETCQYMHSA-N	0	0	199.254	0.381	10	30		ACEERN
CC(C)NC(=O)N[C@H](C#N)C1CC1	70664307	371643450	/nfs/dbraw/zinc/64/34/50/371643450.db2.gz	VBJXYOIIVOTRFO-MRVPVSSYSA-N	0	0	181.239	0.996	10	30		ACEERN
CC(C)[C@H](C#N)NC(N)=O	70664287	371643469	/nfs/dbraw/zinc/64/34/69/371643469.db2.gz	MJSWJIVSZINDDH-YFKPBYRVSA-N	0	0	141.174	0.203	10	30		ACEERN
N#C[C@H](C1CC1)N1C(=O)CCCC1=O	70664549	371643491	/nfs/dbraw/zinc/64/34/91/371643491.db2.gz	KGKHLPOXFHDRFE-MRVPVSSYSA-N	0	0	192.218	0.828	10	30		ACEERN
N#C[C@@H](C1CC1)N1C(=O)C=CC1=O	70664527	371643499	/nfs/dbraw/zinc/64/34/99/371643499.db2.gz	ACVQJGMQZYHFMN-ZETCQYMHSA-N	0	0	176.175	0.214	10	30		ACEERN
CC(C)[C@H](C#N)n1cnnc1	70664487	371643504	/nfs/dbraw/zinc/64/35/04/371643504.db2.gz	YPYGGLWROQRTBS-ZETCQYMHSA-N	0	0	150.185	0.999	10	30		ACEERN
N#C[C@H](NC(=O)NC1CC1)C1CC1	70664321	371643511	/nfs/dbraw/zinc/64/35/11/371643511.db2.gz	YIUQOFXYIOOLHJ-QMMMGPOBSA-N	0	0	179.223	0.750	10	30		ACEERN
CC(C)[C@H](C#N)N1C(=O)C[C@@H](C)C1=O	70664503	371643606	/nfs/dbraw/zinc/64/36/06/371643606.db2.gz	XVAFZBRYGZOXLQ-SFYZADRCSA-N	0	0	194.234	0.930	10	30		ACEERN
CC(C)[C@@H](C#N)n1cnnc1	70664486	371643612	/nfs/dbraw/zinc/64/36/12/371643612.db2.gz	YPYGGLWROQRTBS-SSDOTTSWSA-N	0	0	150.185	0.999	10	30		ACEERN
CNC(=O)CN1CCCC[C@H]1C#N	70662664	371643635	/nfs/dbraw/zinc/64/36/35/371643635.db2.gz	PEPUASGGHIKTIV-QMMMGPOBSA-N	0	0	181.239	0.110	10	30		ACEERN
CC(C)[C@@H](C#N)NC(N)=O	70664286	371643671	/nfs/dbraw/zinc/64/36/71/371643671.db2.gz	MJSWJIVSZINDDH-RXMQYKEDSA-N	0	0	141.174	0.203	10	30		ACEERN
CCC(=O)N1CCC[C@@H](/C(N)=N/O)C1	70663413	371643677	/nfs/dbraw/zinc/64/36/77/371643677.db2.gz	BUGYKMHRESFPOY-SSDOTTSWSA-N	0	0	199.254	0.381	10	30		ACEERN
N#C[C@@H](C1CC1)N1C(=O)CCCC1=O	70664546	371643730	/nfs/dbraw/zinc/64/37/30/371643730.db2.gz	KGKHLPOXFHDRFE-QMMMGPOBSA-N	0	0	192.218	0.828	10	30		ACEERN
N#C[C@H](C1CC1)N1C(=O)C=CC1=O	70664524	371643737	/nfs/dbraw/zinc/64/37/37/371643737.db2.gz	ACVQJGMQZYHFMN-SSDOTTSWSA-N	0	0	176.175	0.214	10	30		ACEERN
CCNC(=O)N[C@H](C#N)C(C)C	70664265	371643747	/nfs/dbraw/zinc/64/37/47/371643747.db2.gz	XDBAEWYWBDCMDF-SSDOTTSWSA-N	0	0	169.228	0.854	10	30		ACEERN
C[C@@H](N/C(N)=N/O)c1nccs1	70734791	371644486	/nfs/dbraw/zinc/64/44/86/371644486.db2.gz	FLXCWKAMLQVSMQ-SCSAIBSYSA-N	0	0	186.240	0.498	10	30		ACEERN
CC(C)N(CC#N)[C@@H]1CCN(C)C1=O	70715109	371644505	/nfs/dbraw/zinc/64/45/05/371644505.db2.gz	GVJBTLHNDKGBAX-SECBINFHSA-N	0	0	195.266	0.451	10	30		ACEERN
C#CCN(CC#N)C(C)C	70715084	371644724	/nfs/dbraw/zinc/64/47/24/371644724.db2.gz	LSBIOFOPVAZSLN-UHFFFAOYSA-N	0	0	136.198	0.854	10	30		ACEERN
CC(C)N(CC#N)[C@@H]1CCOC1=O	70715115	371644854	/nfs/dbraw/zinc/64/48/54/371644854.db2.gz	PBRKDWDIUQYLFR-MRVPVSSYSA-N	0	0	182.223	0.536	10	30		ACEERN
C[C@@H]1CC(=O)N([C@H](C#N)C2CC2)C1=O	70664577	371644906	/nfs/dbraw/zinc/64/49/06/371644906.db2.gz	VXFQULOCHJGPKC-HTRCEHHLSA-N	0	0	192.218	0.684	10	30		ACEERN
C[C@H](N/C(N)=N/O)c1nccs1	70734790	371645314	/nfs/dbraw/zinc/64/53/14/371645314.db2.gz	FLXCWKAMLQVSMQ-BYPYZUCNSA-N	0	0	186.240	0.498	10	30		ACEERN
CC(C)N(CC#N)[C@H]1CCOC1=O	70715117	371645459	/nfs/dbraw/zinc/64/54/59/371645459.db2.gz	PBRKDWDIUQYLFR-QMMMGPOBSA-N	0	0	182.223	0.536	10	30		ACEERN
CC(C)N(CC#N)[C@H]1CCN(C)C1=O	70715110	371645489	/nfs/dbraw/zinc/64/54/89/371645489.db2.gz	GVJBTLHNDKGBAX-VIFPVBQESA-N	0	0	195.266	0.451	10	30		ACEERN
CN(C)C(=O)N[C@@H]1CCC[C@H]1C#N	85956390	371651350	/nfs/dbraw/zinc/65/13/50/371651350.db2.gz	UYUCONRABYOXGH-JGVFFNPUSA-N	0	0	181.239	0.950	10	30		ACEERN
CN(C)C(=O)N[C@H]1CCC[C@@H]1C#N	85956388	371651380	/nfs/dbraw/zinc/65/13/80/371651380.db2.gz	UYUCONRABYOXGH-SFYZADRCSA-N	0	0	181.239	0.950	10	30		ACEERN
CN(C)C(=O)N[C@H]1CCC[C@H]1C#N	85956392	371652205	/nfs/dbraw/zinc/65/22/05/371652205.db2.gz	UYUCONRABYOXGH-YUMQZZPRSA-N	0	0	181.239	0.950	10	30		ACEERN
CN(C)C(=O)N[C@@H]1CCC[C@@H]1C#N	85956386	371652226	/nfs/dbraw/zinc/65/22/26/371652226.db2.gz	UYUCONRABYOXGH-HTQZYQBOSA-N	0	0	181.239	0.950	10	30		ACEERN
COC(=O)[C@H]1CCCN(CC#N)C1	97989590	371656960	/nfs/dbraw/zinc/65/69/60/371656960.db2.gz	QQFXCUFQEZSRGP-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)[C@H]1CCOC1	98018135	371657257	/nfs/dbraw/zinc/65/72/57/371657257.db2.gz	NLPAVQRLNHNLEU-YUMQZZPRSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)[C@@H]1CCOC1	98018134	371657286	/nfs/dbraw/zinc/65/72/86/371657286.db2.gz	NLPAVQRLNHNLEU-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)[C@@H]1CCOC1	98018133	371657359	/nfs/dbraw/zinc/65/73/59/371657359.db2.gz	NLPAVQRLNHNLEU-JGVFFNPUSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)[C@H]1CCOC1	98018136	371657403	/nfs/dbraw/zinc/65/74/03/371657403.db2.gz	NLPAVQRLNHNLEU-SFYZADRCSA-N	0	0	182.223	0.393	10	30		ACEERN
C#C[C@H](O)c1ccc(F)cn1	160563550	371669199	/nfs/dbraw/zinc/66/91/99/371669199.db2.gz	RCANFFZRJFGQHK-QMMMGPOBSA-N	0	0	151.140	0.887	10	30		ACEERN
C#C[C@@H](O)c1ccc(F)cn1	160563671	371669356	/nfs/dbraw/zinc/66/93/56/371669356.db2.gz	RCANFFZRJFGQHK-MRVPVSSYSA-N	0	0	151.140	0.887	10	30		ACEERN
OCc1ccc(/C=N/O)cc1	164961299	371674939	/nfs/dbraw/zinc/67/49/39/371674939.db2.gz	DTMHHXCNEAGIRG-WEVVVXLNSA-N	0	0	151.165	0.987	10	30		ACEERN
C[C@@H]1C[C@@H]2O[C@@H]2CO1	164879693	371675457	/nfs/dbraw/zinc/67/54/57/371675457.db2.gz	HWCSACZFJVCMAJ-NGJCXOISSA-N	0	0	114.144	0.563	10	30		ACEERN
C=C(C)CNc1nccn(C)c1=O	167630657	371683235	/nfs/dbraw/zinc/68/32/35/371683235.db2.gz	DTVJHTKURFSANU-UHFFFAOYSA-N	0	0	179.223	0.768	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCC[C@@H]1O	170282408	371689095	/nfs/dbraw/zinc/68/90/95/371689095.db2.gz	MMOYMCKKIBLAGW-YUMQZZPRSA-N	0	0	184.239	0.385	10	30		ACEERN
C=CCNC(=O)N(CC)CCO	170282420	371689158	/nfs/dbraw/zinc/68/91/58/371689158.db2.gz	JCPXYVSKCWAHGH-UHFFFAOYSA-N	0	0	172.228	0.196	10	30		ACEERN
CC(=O)/C=C(/C)NC(C)=O	196213684	371693363	/nfs/dbraw/zinc/69/33/63/371693363.db2.gz	QMGDSBNNZBOUIV-PLNGDYQASA-N	0	0	141.170	0.615	10	30		ACEERN
O=C1C=CC(=O)[C@@H]2CC=C12	196370572	371694564	/nfs/dbraw/zinc/69/45/64/371694564.db2.gz	ZWSJOIUWKUSEAF-PHDIDXHHSA-N	0	0	134.134	0.497	10	30		ACEERN
O=C1C=CC(O)=C2CC=C12	196370578	371694591	/nfs/dbraw/zinc/69/45/91/371694591.db2.gz	ZWSJOIUWKUSEAF-OLQVQODUSA-N	0	0	134.134	0.497	10	30		ACEERN
O=C1C=CC(=O)[C@H]2CC=C12	196370588	371694616	/nfs/dbraw/zinc/69/46/16/371694616.db2.gz	ZWSJOIUWKUSEAF-WDSKDSINSA-N	0	0	134.134	0.497	10	30		ACEERN
C#C[C@H](C)O/C=C/C(=O)OC	198621988	371698004	/nfs/dbraw/zinc/69/80/04/371698004.db2.gz	PQWTUTPZDQJPML-XPPMVYLVSA-N	0	0	154.165	0.711	10	30		ACEERN
C#C[C@@H](C)O/C=C/C(=O)OC	198622003	371698385	/nfs/dbraw/zinc/69/83/85/371698385.db2.gz	PQWTUTPZDQJPML-WEWAHIQMSA-N	0	0	154.165	0.711	10	30		ACEERN
N#C[C@H]1C[C@H]1F	199318492	371699163	/nfs/dbraw/zinc/69/91/63/371699163.db2.gz	KWUDEALSRGHQIP-QWWZWVQMSA-N	0	0	85.081	0.868	10	30		ACEERN
N#C[C@@H]1C[C@H]1F	199318502	371699291	/nfs/dbraw/zinc/69/92/91/371699291.db2.gz	KWUDEALSRGHQIP-IUYQGCFVSA-N	0	0	85.081	0.868	10	30		ACEERN
COC(=O)C(C)(C)NCCC#N	200391078	371701092	/nfs/dbraw/zinc/70/10/92/371701092.db2.gz	FUBWFXBXSBOYFP-UHFFFAOYSA-N	0	0	170.212	0.441	10	30		ACEERN
C=CCCC(=O)N1CCN(C)CC1	203119367	371704202	/nfs/dbraw/zinc/70/42/02/371704202.db2.gz	ATHBEERBFNWOGP-UHFFFAOYSA-N	0	0	182.267	0.727	10	30		ACEERN
C=C[C@](C)(CO)CC1OCCO1	205057989	371705702	/nfs/dbraw/zinc/70/57/02/371705702.db2.gz	COYVQEYHUNLZGL-VIFPVBQESA-N	0	0	172.224	0.934	10	30		ACEERN
N#CC#CC#CC#CC#CC#N	205081033	371705718	/nfs/dbraw/zinc/70/57/18/371705718.db2.gz	SVTDXEWDECWVFQ-UHFFFAOYSA-N	0	0	148.124	0.047	10	30		ACEERN
COC(=O)C#Cc1cc(C)ccn1	238348828	371727554	/nfs/dbraw/zinc/72/75/54/371727554.db2.gz	OGQPTWJGIOASBS-UHFFFAOYSA-N	0	0	175.187	0.915	10	30		ACEERN
N#Cc1ccnc(O[C@@H]2CCOC2)n1	231908978	371723720	/nfs/dbraw/zinc/72/37/20/371723720.db2.gz	RMUSWUAXVJJDEV-MRVPVSSYSA-N	0	0	191.190	0.516	10	30		ACEERN
Cc1cc(C#N)nc(-n2cccn2)n1	231907229	371723744	/nfs/dbraw/zinc/72/37/44/371723744.db2.gz	ULRHIDQUSNVAMY-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
N#Cc1ccnc(O[C@H]2CCOC2)n1	231908980	371723865	/nfs/dbraw/zinc/72/38/65/371723865.db2.gz	RMUSWUAXVJJDEV-QMMMGPOBSA-N	0	0	191.190	0.516	10	30		ACEERN
C#C[C@H](C)Nc1nccc(C#N)n1	231906357	371723884	/nfs/dbraw/zinc/72/38/84/371723884.db2.gz	CUMITJQQOLTGPP-ZETCQYMHSA-N	0	0	172.191	0.782	10	30		ACEERN
C#CCOc1nc(C)cc(C#N)n1	231908373	371723907	/nfs/dbraw/zinc/72/39/07/371723907.db2.gz	GXEBDHNZZFXARZ-UHFFFAOYSA-N	0	0	173.175	0.669	10	30		ACEERN
C#C[C@@H](C)Nc1nccc(C#N)n1	231906354	371723937	/nfs/dbraw/zinc/72/39/37/371723937.db2.gz	CUMITJQQOLTGPP-SSDOTTSWSA-N	0	0	172.191	0.782	10	30		ACEERN
Cc1cc(C#N)nc(-n2cncn2)n1	231907235	371723942	/nfs/dbraw/zinc/72/39/42/371723942.db2.gz	QMMUKCOLRLTTOO-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
N#Cc1ccnc(OCC(F)F)n1	231909382	371723956	/nfs/dbraw/zinc/72/39/56/371723956.db2.gz	FXZLWXHRBAKDMX-UHFFFAOYSA-N	0	0	185.133	0.992	10	30		ACEERN
Cc1ccn(-c2nccc(C#N)n2)n1	231907368	371723989	/nfs/dbraw/zinc/72/39/89/371723989.db2.gz	JOXNLMFEEFFVAL-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
CC1=CC(=O)C12OCCO2	238216120	371726084	/nfs/dbraw/zinc/72/60/84/371726084.db2.gz	GVFFOGZLLRZVGH-UHFFFAOYSA-N	0	0	140.138	0.259	10	30		ACEERN
CC1(C)NC(=O)N2OC[C@H](C#N)[C@@]21C	238249139	371727175	/nfs/dbraw/zinc/72/71/75/371727175.db2.gz	DJCYNZRFMICXMI-IMTBSYHQSA-N	0	0	195.222	0.634	10	30		ACEERN
CC1(C)NC(=O)N2OC[C@H](C#N)[C@]21C	238249153	371727176	/nfs/dbraw/zinc/72/71/76/371727176.db2.gz	DJCYNZRFMICXMI-RCOVLWMOSA-N	0	0	195.222	0.634	10	30		ACEERN
CC1(C)NC(=O)N2OC[C@@H](C#N)[C@]21C	238249126	371727147	/nfs/dbraw/zinc/72/71/47/371727147.db2.gz	DJCYNZRFMICXMI-MUWHJKNJSA-N	0	0	195.222	0.634	10	30		ACEERN
CC1(C)NC(=O)N2OC[C@@H](C#N)[C@@]21C	238249112	371727163	/nfs/dbraw/zinc/72/71/63/371727163.db2.gz	DJCYNZRFMICXMI-HZGVNTEJSA-N	0	0	195.222	0.634	10	30		ACEERN
COC(=O)C#Cc1ccc(OC)nc1	238349123	371727657	/nfs/dbraw/zinc/72/76/57/371727657.db2.gz	HSALZAFCHVMBGD-UHFFFAOYSA-N	0	0	191.186	0.615	10	30		ACEERN
C[C@@H](O)C#C[C@@H]1CCCO1	238413129	371728332	/nfs/dbraw/zinc/72/83/32/371728332.db2.gz	ZSVZSRAZQGCZEI-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@@H](O)C#C[C@H]1CCCO1	238413470	371728424	/nfs/dbraw/zinc/72/84/24/371728424.db2.gz	ZSVZSRAZQGCZEI-HTQZYQBOSA-N	0	0	140.182	0.550	10	30		ACEERN
C[C@@H](O)C#Cc1cnccn1	238414288	371728497	/nfs/dbraw/zinc/72/84/97/371728497.db2.gz	KKTXWUUHYGXOJQ-SSDOTTSWSA-N	0	0	148.165	0.209	10	30		ACEERN
CC(C)NC(=S)NCCC#N	242766630	371732860	/nfs/dbraw/zinc/73/28/60/371732860.db2.gz	DPLYLQSKHKBWMH-UHFFFAOYSA-N	0	0	171.269	0.773	10	30		ACEERN
CN(C)C=NC(=O)c1ccncc1	255004090	371737570	/nfs/dbraw/zinc/73/75/70/371737570.db2.gz	NHTKJBCNJJVEAN-UHFFFAOYSA-N	0	0	177.207	0.812	10	30		ACEERN
C(=Nn1cncn1)c1cccnc1	254867235	371737663	/nfs/dbraw/zinc/73/76/63/371737663.db2.gz	BZCMLWKKMOLBLM-UHFFFAOYSA-N	0	0	173.179	0.555	10	30		ACEERN
NNC(=S)N=Cc1ccc(F)cc1	254858318	371737714	/nfs/dbraw/zinc/73/77/14/371737714.db2.gz	NLWDPMWFHWEAFX-UHFFFAOYSA-N	0	0	197.238	0.993	10	30		ACEERN
CC(CS)=NO	254875234	371737776	/nfs/dbraw/zinc/73/77/76/371737776.db2.gz	RYOVLPIUSNOGAK-UHFFFAOYSA-N	0	0	105.162	0.766	10	30		ACEERN
C[C@H]1C[N@H+](C)CCN1C[C@H]1CO1	255996888	371738592	/nfs/dbraw/zinc/73/85/92/371738592.db2.gz	QJDIOCZPTGRLIX-IUCAKERBSA-N	0	0	170.256	0.021	10	30		ACEERN
Nc1ccc(C=NN2CCOC2=O)o1	256001394	371738658	/nfs/dbraw/zinc/73/86/58/371738658.db2.gz	SHZQPZHRROVVMS-UHFFFAOYSA-N	0	0	195.178	0.648	10	30		ACEERN
Cc1[nH]cnc1C=NN	256008071	371738714	/nfs/dbraw/zinc/73/87/14/371738714.db2.gz	VYXKNLZBZOOVEV-UHFFFAOYSA-N	0	0	124.147	0.011	10	30		ACEERN
Cc1cccc(C=NNC(N)=S)n1	255999099	371738803	/nfs/dbraw/zinc/73/88/03/371738803.db2.gz	RGSKQRUEJICXLG-UHFFFAOYSA-N	0	0	194.263	0.557	10	30		ACEERN
C[C@@H]1C[N@H+](C)CCN1C[C@H]1CO1	255996887	371738824	/nfs/dbraw/zinc/73/88/24/371738824.db2.gz	QJDIOCZPTGRLIX-BDAKNGLRSA-N	0	0	170.256	0.021	10	30		ACEERN
COc1cccc(C(C[NH3+])=N[O-])c1	256113847	371739260	/nfs/dbraw/zinc/73/92/60/371739260.db2.gz	AYQBKVLYVDZEKO-UHFFFAOYSA-N	0	0	180.207	0.832	10	30		ACEERN
C#CC(=O)NCC1CC1	306173425	371744868	/nfs/dbraw/zinc/74/48/68/371744868.db2.gz	GDRYPLNTHIQKON-UHFFFAOYSA-N	0	0	123.155	0.146	10	30		ACEERN
N#CCC(=O)N1Cc2c[nH]nc2C1	306240230	371746894	/nfs/dbraw/zinc/74/68/94/371746894.db2.gz	KIMCKYBTURJQMT-UHFFFAOYSA-N	0	0	176.179	0.166	10	30		ACEERN
C#C[C@H](NC(=S)NC)C(C)C	306240023	371747000	/nfs/dbraw/zinc/74/70/00/371747000.db2.gz	HAGNQRXBYHMQEE-ZETCQYMHSA-N	0	0	170.281	0.738	10	30		ACEERN
C#CCN1CCc2nc(C)[nH]c2C1	306316349	371751073	/nfs/dbraw/zinc/75/10/73/371751073.db2.gz	RELCQJQVKGHDNK-UHFFFAOYSA-N	0	0	175.235	0.709	10	30		ACEERN
N#CCN1CCO[C@H](C2CC2)C1	306430544	371753112	/nfs/dbraw/zinc/75/31/12/371753112.db2.gz	QDVSFPWYWALRGG-VIFPVBQESA-N	0	0	166.224	0.621	10	30		ACEERN
CC1(C)CN(C(C)(C)C#N)C[C@@H]1O	306429101	371753118	/nfs/dbraw/zinc/75/31/18/371753118.db2.gz	OAWAUYRVZLQRBT-QMMMGPOBSA-N	0	0	182.267	0.991	10	30		ACEERN
C=CCN1CCN(C2CC2)C(=O)C1	306428368	371753209	/nfs/dbraw/zinc/75/32/09/371753209.db2.gz	MGCGDDQCILZHPS-UHFFFAOYSA-N	0	0	180.251	0.479	10	30		ACEERN
C=C(C)CCN1C(=O)[C@H]2C[C@H]2C1=O	306430963	371753287	/nfs/dbraw/zinc/75/32/87/371753287.db2.gz	QPWHUFHUQYSGBU-OCAPTIKFSA-N	0	0	179.219	0.958	10	30		ACEERN
C=C(C)CN1CC(=O)N(C)[C@H](C)C1	306428365	371753378	/nfs/dbraw/zinc/75/33/78/371753378.db2.gz	MFOQDSIOXAQPOE-SECBINFHSA-N	0	0	182.267	0.725	10	30		ACEERN
C=C(C)CN1CC(=O)N(C)[C@@H](C)C1	306428366	371753458	/nfs/dbraw/zinc/75/34/58/371753458.db2.gz	MFOQDSIOXAQPOE-VIFPVBQESA-N	0	0	182.267	0.725	10	30		ACEERN
CC1(C)CN(C(C)(C)C#N)C[C@H]1O	306429100	371753466	/nfs/dbraw/zinc/75/34/66/371753466.db2.gz	OAWAUYRVZLQRBT-MRVPVSSYSA-N	0	0	182.267	0.991	10	30		ACEERN
C#C[C@H](C)NC(=O)Nc1ncco1	306491949	371756963	/nfs/dbraw/zinc/75/69/63/371756963.db2.gz	PGNHTGKEBDAELE-LURJTMIESA-N	0	0	179.179	0.818	10	30		ACEERN
C#C[C@@H](C)NC(=O)Nc1ncco1	306491950	371756990	/nfs/dbraw/zinc/75/69/90/371756990.db2.gz	PGNHTGKEBDAELE-ZCFIWIBFSA-N	0	0	179.179	0.818	10	30		ACEERN
C=C(CC)CN1CC(=O)N(C)C1	306520985	371759683	/nfs/dbraw/zinc/75/96/83/371759683.db2.gz	FLCFUHKROCCPGF-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
C[C@H](C#N)NCc1csnn1	306612525	371762373	/nfs/dbraw/zinc/76/23/73/371762373.db2.gz	MWBLHYGNFFJZJC-RXMQYKEDSA-N	0	0	168.225	0.540	10	30		ACEERN
C[C@@H](C#N)NCc1csnn1	306612526	371762402	/nfs/dbraw/zinc/76/24/02/371762402.db2.gz	MWBLHYGNFFJZJC-YFKPBYRVSA-N	0	0	168.225	0.540	10	30		ACEERN
COC(=O)Cc1cnc(F)cc1C#N	306621635	371763186	/nfs/dbraw/zinc/76/31/86/371763186.db2.gz	ZNSQXDGQVLEHOP-UHFFFAOYSA-N	0	0	194.165	0.808	10	30		ACEERN
N#Cc1nccc(NCCF)n1	306926570	371767239	/nfs/dbraw/zinc/76/72/39/371767239.db2.gz	QJCKARWGWHYKIP-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@@H]2CCO[C@@H]21	306928483	371768412	/nfs/dbraw/zinc/76/84/12/371768412.db2.gz	YIOCUFPRUIPPQU-YIZRAAEISA-N	0	0	179.219	0.161	10	30		ACEERN
C=CCNC(=O)Nc1nncs1	307009390	371770620	/nfs/dbraw/zinc/77/06/20/371770620.db2.gz	IAMDYBNAHOHHRZ-UHFFFAOYSA-N	0	0	184.224	0.846	10	30		ACEERN
CC(F)(F)C(=O)NCC#N	307103654	371772048	/nfs/dbraw/zinc/77/20/48/371772048.db2.gz	ASUMSSHCOMFLEH-UHFFFAOYSA-N	0	0	148.112	0.281	10	30		ACEERN
CC(C)(C#N)NC(=O)C1=COCC1	307136464	371773226	/nfs/dbraw/zinc/77/32/26/371773226.db2.gz	UTVGKXZTMPXUPM-UHFFFAOYSA-N	0	0	180.207	0.709	10	30		ACEERN
C#CC(=O)N[C@](C)(C#C)CC	307205388	371776240	/nfs/dbraw/zinc/77/62/40/371776240.db2.gz	HGVQQPUSXLDUSY-SECBINFHSA-N	0	0	149.193	0.538	10	30		ACEERN
CC#CCN1CCCNC(=O)[C@H]1C	307207600	371776271	/nfs/dbraw/zinc/77/62/71/371776271.db2.gz	MWXVZSFYDCMZME-SECBINFHSA-N	0	0	180.251	0.220	10	30		ACEERN
C#CC(=O)N[C@@](C)(C#C)CC	307205389	371776314	/nfs/dbraw/zinc/77/63/14/371776314.db2.gz	HGVQQPUSXLDUSY-VIFPVBQESA-N	0	0	149.193	0.538	10	30		ACEERN
CC(C)C(=O)N[C@@]1(C#N)CCOC1	307205492	371776394	/nfs/dbraw/zinc/77/63/94/371776394.db2.gz	JPTCSMAMLCOWSY-SECBINFHSA-N	0	0	182.223	0.441	10	30		ACEERN
CC(C)C(=O)N[C@]1(C#N)CCOC1	307205494	371776426	/nfs/dbraw/zinc/77/64/26/371776426.db2.gz	JPTCSMAMLCOWSY-VIFPVBQESA-N	0	0	182.223	0.441	10	30		ACEERN
C#Cc1nc[nH]c(=O)c1OC	307205527	371776502	/nfs/dbraw/zinc/77/65/02/371776502.db2.gz	GQUAHAKNMCDOAF-UHFFFAOYSA-N	0	0	150.137	0.172	10	30		ACEERN
C=CCCC(=O)Nc1cn(C)nn1	307212481	371777082	/nfs/dbraw/zinc/77/70/82/371777082.db2.gz	VVHBNDAKNCLFSA-UHFFFAOYSA-N	0	0	180.211	0.720	10	30		ACEERN
N#CC1CC2(C1)CC(C(N)=O)C2	307756770	371783826	/nfs/dbraw/zinc/78/38/26/371783826.db2.gz	ITVVIHOVJWLEJQ-UHFFFAOYSA-N	0	0	164.208	0.802	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](C)[C@@H]1CO	327639090	371795682	/nfs/dbraw/zinc/79/56/82/371795682.db2.gz	QVUBGSFMUZWLBE-BDAKNGLRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CC[C@H](C)[C@@H]1CO	327639093	371795786	/nfs/dbraw/zinc/79/57/86/371795786.db2.gz	QVUBGSFMUZWLBE-IUCAKERBSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CCC(CO)CC1	328019531	371795927	/nfs/dbraw/zinc/79/59/27/371795927.db2.gz	KVSWSBUXCLINJT-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C=CCNC(=O)N1CC[C@H]([C@H](C)O)C1	328120406	371796457	/nfs/dbraw/zinc/79/64/57/371796457.db2.gz	ZFSNOLZVATZHQW-IUCAKERBSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CC[C@H]([C@@H](C)O)C1	328120404	371796520	/nfs/dbraw/zinc/79/65/20/371796520.db2.gz	ZFSNOLZVATZHQW-BDAKNGLRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H]([C@H](C)O)C1	328120405	371796555	/nfs/dbraw/zinc/79/65/55/371796555.db2.gz	ZFSNOLZVATZHQW-DTWKUNHWSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](C)[C@H]1CO	327639095	371796702	/nfs/dbraw/zinc/79/67/02/371796702.db2.gz	QVUBGSFMUZWLBE-RKDXNWHRSA-N	0	0	198.266	0.585	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1NCCO[C@@H]1C	328447312	371796798	/nfs/dbraw/zinc/79/67/98/371796798.db2.gz	GEPRNIFTJVROSY-BDAKNGLRSA-N	0	0	198.266	0.008	10	30		ACEERN
CC#CCN1C(=O)[C@@H](C)[C@@H](C)C1=O	334140460	371797816	/nfs/dbraw/zinc/79/78/16/371797816.db2.gz	GLKAMUZHZTWEER-OCAPTIKFSA-N	0	0	179.219	0.651	10	30		ACEERN
CC#CCN1C(=O)[C@H](C)[C@@H](C)C1=O	334140459	371797865	/nfs/dbraw/zinc/79/78/65/371797865.db2.gz	GLKAMUZHZTWEER-HTQZYQBOSA-N	0	0	179.219	0.651	10	30		ACEERN
CC#CCN1C(=O)[C@@H](C)[C@H](C)C1=O	334140461	371798365	/nfs/dbraw/zinc/79/83/65/371798365.db2.gz	GLKAMUZHZTWEER-YUMQZZPRSA-N	0	0	179.219	0.651	10	30		ACEERN
CN(CC(C)(C)C#N)[C@@H]1CCNC1=O	336131855	371805109	/nfs/dbraw/zinc/80/51/09/371805109.db2.gz	GOTWQJRZXXMGBT-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CN(CC(C)(C)C#N)[C@H]1CCNC1=O	336131856	371805343	/nfs/dbraw/zinc/80/53/43/371805343.db2.gz	GOTWQJRZXXMGBT-QMMMGPOBSA-N	0	0	195.266	0.356	10	30		ACEERN
C=CC[C@H]1OC(=N)NC1=O	584634671	371841325	/nfs/dbraw/zinc/84/13/25/371841325.db2.gz	XUALPZPKVNBQLP-SCSAIBSYSA-N	0	0	140.142	0.012	10	30		ACEERN
N#Cc1cncc(NCCF)n1	401220999	371814609	/nfs/dbraw/zinc/81/46/09/371814609.db2.gz	ZUDWWKKQVORCFL-UHFFFAOYSA-N	0	0	166.159	0.730	10	30		ACEERN
CN(CC#N)C(=O)CC[C@@H]1CCOC1	401276740	371814696	/nfs/dbraw/zinc/81/46/96/371814696.db2.gz	AWJYUGNKCYVQAG-SECBINFHSA-N	0	0	196.250	0.785	10	30		ACEERN
CN(CC#N)C(=O)CC[C@H]1CCOC1	401276741	371814788	/nfs/dbraw/zinc/81/47/88/371814788.db2.gz	AWJYUGNKCYVQAG-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
C#C[C@H](NN)C1(C(F)F)CC1	575463878	371821514	/nfs/dbraw/zinc/82/15/14/371821514.db2.gz	JJIBLTYOCHYJJA-YFKPBYRVSA-N	0	0	160.167	0.497	10	30		ACEERN
C#C[C@@H](NN)C1(C(F)F)CC1	575463856	371821575	/nfs/dbraw/zinc/82/15/75/371821575.db2.gz	JJIBLTYOCHYJJA-RXMQYKEDSA-N	0	0	160.167	0.497	10	30		ACEERN
C#CC(=O)NCc1oc(C)nc1C	575543601	371827691	/nfs/dbraw/zinc/82/76/91/371827691.db2.gz	QHARWKTUWUNFKU-UHFFFAOYSA-N	0	0	178.191	0.541	10	30		ACEERN
Cc1c(N[C@H](C)C#N)nnn1C	575543631	371828396	/nfs/dbraw/zinc/82/83/96/371828396.db2.gz	AYKMZEWZCYGTGW-RXMQYKEDSA-N	0	0	165.200	0.448	10	30		ACEERN
Cc1c(N[C@@H](C)C#N)nnn1C	575543632	371828424	/nfs/dbraw/zinc/82/84/24/371828424.db2.gz	AYKMZEWZCYGTGW-YFKPBYRVSA-N	0	0	165.200	0.448	10	30		ACEERN
C#C[C@@H](NN)c1nc(C)c(C)[nH]1	575564761	371829750	/nfs/dbraw/zinc/82/97/50/371829750.db2.gz	JRVJRFONNDBUNB-SSDOTTSWSA-N	0	0	164.212	0.164	10	30		ACEERN
C#C[C@H](NN)c1nc(C)c(C)[nH]1	575564762	371829818	/nfs/dbraw/zinc/82/98/18/371829818.db2.gz	JRVJRFONNDBUNB-ZETCQYMHSA-N	0	0	164.212	0.164	10	30		ACEERN
O=C1[C@H](S)CCN1C1CC1	575566669	371830383	/nfs/dbraw/zinc/83/03/83/371830383.db2.gz	VWDKDLBOAOMTBX-ZCFIWIBFSA-N	0	0	157.238	0.680	10	30		ACEERN
CCN=C1NC(=O)[C@H]([C@@H]2C[C@@H]2C)N1	575566736	371830423	/nfs/dbraw/zinc/83/04/23/371830423.db2.gz	KVAFQRKLOKRZKZ-XVMARJQXSA-N	0	0	181.239	0.106	10	30		ACEERN
O=C1[C@@H](S)CCN1C1CC1	575566668	371830616	/nfs/dbraw/zinc/83/06/16/371830616.db2.gz	VWDKDLBOAOMTBX-LURJTMIESA-N	0	0	157.238	0.680	10	30		ACEERN
CCN=C1NC(=O)[C@H]([C@@H]2C[C@H]2C)N1	575566729	371830996	/nfs/dbraw/zinc/83/09/96/371830996.db2.gz	KVAFQRKLOKRZKZ-QYNIQEEDSA-N	0	0	181.239	0.106	10	30		ACEERN
O=C[C@H](O)C[C@@H]1CCCOC1	575566762	371831627	/nfs/dbraw/zinc/83/16/27/371831627.db2.gz	FRHFGYPTDIPVMV-JGVFFNPUSA-N	0	0	158.197	0.363	10	30		ACEERN
O=C[C@@H](O)C[C@H]1CCCOC1	575566764	371831651	/nfs/dbraw/zinc/83/16/51/371831651.db2.gz	FRHFGYPTDIPVMV-SFYZADRCSA-N	0	0	158.197	0.363	10	30		ACEERN
O=C[C@H](O)C[C@H]1CCCOC1	575566761	371831790	/nfs/dbraw/zinc/83/17/90/371831790.db2.gz	FRHFGYPTDIPVMV-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
O=C[C@@H](O)C[C@@H]1CCCOC1	575566765	371831801	/nfs/dbraw/zinc/83/18/01/371831801.db2.gz	FRHFGYPTDIPVMV-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
C#C[C@](C)(O)[C@@]1(C#N)CC1(F)F	584603141	371835583	/nfs/dbraw/zinc/83/55/83/371835583.db2.gz	KPAQGMOTYHPNCA-BQBZGAKWSA-N	0	0	171.146	0.920	10	30		ACEERN
C#C[C@](C)(O)[C@]1(C#N)CC1(F)F	584603145	371835591	/nfs/dbraw/zinc/83/55/91/371835591.db2.gz	KPAQGMOTYHPNCA-NKWVEPMBSA-N	0	0	171.146	0.920	10	30		ACEERN
C#C[C@@](C)(O)[C@]1(C#N)CC1(F)F	584603146	371835596	/nfs/dbraw/zinc/83/55/96/371835596.db2.gz	KPAQGMOTYHPNCA-RNFRBKRXSA-N	0	0	171.146	0.920	10	30		ACEERN
C#C[C@@](C)(O)[C@@]1(C#N)CC1(F)F	584603147	371835627	/nfs/dbraw/zinc/83/56/27/371835627.db2.gz	KPAQGMOTYHPNCA-RQJHMYQMSA-N	0	0	171.146	0.920	10	30		ACEERN
C#C[C@]1(O)CCC[C@@H]1OC(C)=O	584614370	371837232	/nfs/dbraw/zinc/83/72/32/371837232.db2.gz	FYQLURBDFKIDPW-IUCAKERBSA-N	0	0	168.192	0.466	10	30		ACEERN
C#C[C@@]1(O)CCC[C@@H]1OC(C)=O	584614369	371837245	/nfs/dbraw/zinc/83/72/45/371837245.db2.gz	FYQLURBDFKIDPW-DTWKUNHWSA-N	0	0	168.192	0.466	10	30		ACEERN
C#C[C@@]1(O)CCC[C@H]1OC(C)=O	584614371	371837272	/nfs/dbraw/zinc/83/72/72/371837272.db2.gz	FYQLURBDFKIDPW-RKDXNWHRSA-N	0	0	168.192	0.466	10	30		ACEERN
C#C[C@]1(O)CCC[C@H]1OC(C)=O	584614368	371837308	/nfs/dbraw/zinc/83/73/08/371837308.db2.gz	FYQLURBDFKIDPW-BDAKNGLRSA-N	0	0	168.192	0.466	10	30		ACEERN
C=CC[C@@H]1OC(=N)NC1=O	584634670	371841305	/nfs/dbraw/zinc/84/13/05/371841305.db2.gz	XUALPZPKVNBQLP-BYPYZUCNSA-N	0	0	140.142	0.012	10	30		ACEERN
CC(=O)[C@H](S)CCOC=O	584646827	371842708	/nfs/dbraw/zinc/84/27/08/371842708.db2.gz	OAWWSGONWUSFSE-ZCFIWIBFSA-N	0	0	162.210	0.437	10	30		ACEERN
CC(=O)[C@@H](S)CCOC=O	584646826	371842820	/nfs/dbraw/zinc/84/28/20/371842820.db2.gz	OAWWSGONWUSFSE-LURJTMIESA-N	0	0	162.210	0.437	10	30		ACEERN
C=C(C)Cn1ccc(=O)n(C)c1=O	585123082	371843720	/nfs/dbraw/zinc/84/37/20/371843720.db2.gz	UKNYNKNSIUEPOP-UHFFFAOYSA-N	0	0	180.207	0.123	10	30		ACEERN
C#CCn1cc(CCCO)cn1	585143052	371844449	/nfs/dbraw/zinc/84/44/49/371844449.db2.gz	WWFMWQRLGNVNKH-UHFFFAOYSA-N	0	0	164.208	0.441	10	30		ACEERN
C#CCCn1cc(C#C)cn1	585143120	371844467	/nfs/dbraw/zinc/84/44/67/371844467.db2.gz	VPZMQWPHQVTCKM-UHFFFAOYSA-N	0	0	144.177	0.888	10	30		ACEERN
C#Cc1cnn(C[C@H]2CCOC2)c1	585143143	371844748	/nfs/dbraw/zinc/84/47/48/371844748.db2.gz	XCHVJJNMJKSGNU-SNVBAGLBSA-N	0	0	176.219	0.901	10	30		ACEERN
C#Cc1cnn(CC#N)c1	585143037	371844819	/nfs/dbraw/zinc/84/48/19/371844819.db2.gz	WLJDZQDNKLDSAC-UHFFFAOYSA-N	0	0	131.138	0.388	10	30		ACEERN
C#Cc1cnn(CCC#N)c1	585143177	371844845	/nfs/dbraw/zinc/84/48/45/371844845.db2.gz	ZCYGJJRCEMQTAY-UHFFFAOYSA-N	0	0	145.165	0.778	10	30		ACEERN
C#Cc1cnn(CCOCC)c1	585142988	371845005	/nfs/dbraw/zinc/84/50/05/371845005.db2.gz	TWDKYRAPSUULQI-UHFFFAOYSA-N	0	0	164.208	0.901	10	30		ACEERN
CCOC(=O)C#Cc1nccnc1C	585143932	371846343	/nfs/dbraw/zinc/84/63/43/371846343.db2.gz	ULUUKXRBAHQIKO-UHFFFAOYSA-N	0	0	190.202	0.700	10	30		ACEERN
C[C@@H](O)C#Cc1nncs1	585143933	371846355	/nfs/dbraw/zinc/84/63/55/371846355.db2.gz	URERHMNGMIGAAT-RXMQYKEDSA-N	0	0	154.194	0.270	10	30		ACEERN
C[C@H](O)C#Cc1nncs1	585143934	371846358	/nfs/dbraw/zinc/84/63/58/371846358.db2.gz	URERHMNGMIGAAT-YFKPBYRVSA-N	0	0	154.194	0.270	10	30		ACEERN
C[C@H](O)C#Cc1ncnc2[nH]cnc12	585144721	371846903	/nfs/dbraw/zinc/84/69/03/371846903.db2.gz	ZXZBXFPAMPDJAX-LURJTMIESA-N	0	0	188.190	0.085	10	30		ACEERN
C[C@@H](O)C#Cc1ncnc2[nH]cnc12	585144722	371846930	/nfs/dbraw/zinc/84/69/30/371846930.db2.gz	ZXZBXFPAMPDJAX-ZCFIWIBFSA-N	0	0	188.190	0.085	10	30		ACEERN
N#Cc1ccc(C#CCCO)nc1	585144723	371846946	/nfs/dbraw/zinc/84/69/46/371846946.db2.gz	ZYOKGFQHWBRGQP-UHFFFAOYSA-N	0	0	172.187	0.687	10	30		ACEERN
O=C1CCCN1CC#Cc1cn[nH]c1	585145091	371847696	/nfs/dbraw/zinc/84/76/96/371847696.db2.gz	CVGROOIXAADBHD-UHFFFAOYSA-N	0	0	189.218	0.384	10	30		ACEERN
COCC#Cc1cc2c(nn1)CCC2	585145504	371848337	/nfs/dbraw/zinc/84/83/37/371848337.db2.gz	YNSNDMRQJJWODV-UHFFFAOYSA-N	0	0	188.230	0.963	10	30		ACEERN
N#CC1(CC(=O)NCCF)CC1	590358263	371850517	/nfs/dbraw/zinc/85/05/17/371850517.db2.gz	GNECKRVVJLQFFH-UHFFFAOYSA-N	0	0	170.187	0.766	10	30		ACEERN
CN(CCCO)C(=O)CC1(C#N)CC1	590362359	371850559	/nfs/dbraw/zinc/85/05/59/371850559.db2.gz	ZWRDQHGRWQHLIV-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
N#Cc1nccc(N[C@@H]2CC23CC3)n1	594592924	371854707	/nfs/dbraw/zinc/85/47/07/371854707.db2.gz	BJQLFDHQTPEYBS-SSDOTTSWSA-N	0	0	186.218	0.735	10	30		ACEERN
N#Cc1nccc(N[C@H]2CC23CC3)n1	594592925	371855086	/nfs/dbraw/zinc/85/50/86/371855086.db2.gz	BJQLFDHQTPEYBS-ZETCQYMHSA-N	0	0	186.218	0.735	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@@H](C)[C@@H]1O	595747719	371857158	/nfs/dbraw/zinc/85/71/58/371857158.db2.gz	CXSJWIRXJFFULE-BRPSZJMVSA-N	0	0	168.240	0.459	10	30		ACEERN
C[C@@H]1CN(CC#N)C[C@@H](C)C1O	595747720	371857350	/nfs/dbraw/zinc/85/73/50/371857350.db2.gz	CXSJWIRXJFFULE-HTQZYQBOSA-N	0	0	168.240	0.459	10	30		ACEERN
C[C@H]1CN(CC#N)C[C@H](C)C1O	595747721	371857706	/nfs/dbraw/zinc/85/77/06/371857706.db2.gz	CXSJWIRXJFFULE-YUMQZZPRSA-N	0	0	168.240	0.459	10	30		ACEERN
CCN(CCc1cn[nH]n1)[C@@H](C)C#N	595820120	371858482	/nfs/dbraw/zinc/85/84/82/371858482.db2.gz	JSYKXVBIAHSHGC-QMMMGPOBSA-N	0	0	193.254	0.581	10	30		ACEERN
CCN(CCCC(=O)NC)[C@@H](C)C#N	595820128	371858585	/nfs/dbraw/zinc/85/85/85/371858585.db2.gz	KADDHTKLAOARNN-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCN(CCCC(=O)NC)[C@H](C)C#N	595820127	371858675	/nfs/dbraw/zinc/85/86/75/371858675.db2.gz	KADDHTKLAOARNN-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
CCN(CCc1cn[nH]n1)[C@H](C)C#N	595820119	371859206	/nfs/dbraw/zinc/85/92/06/371859206.db2.gz	JSYKXVBIAHSHGC-MRVPVSSYSA-N	0	0	193.254	0.581	10	30		ACEERN
COC(=O)CN(C[C@H](C)C#N)C1CC1	611091332	371864235	/nfs/dbraw/zinc/86/42/35/371864235.db2.gz	WSVWYPVFWBXPRI-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@]1(O)CCCN(CC#N)C1	602981624	371861326	/nfs/dbraw/zinc/86/13/26/371861326.db2.gz	GZGZGPFMAVBSLA-SECBINFHSA-N	0	0	168.240	0.747	10	30		ACEERN
CC[C@]1(O)CCCN(CC#N)C1	602981625	371861439	/nfs/dbraw/zinc/86/14/39/371861439.db2.gz	GZGZGPFMAVBSLA-VIFPVBQESA-N	0	0	168.240	0.747	10	30		ACEERN
COC(=O)CN(C[C@@H](C)C#N)C1CC1	611091333	371864139	/nfs/dbraw/zinc/86/41/39/371864139.db2.gz	WSVWYPVFWBXPRI-QMMMGPOBSA-N	0	0	196.250	0.783	10	30		ACEERN
CC[C@@H](C(=O)N[C@@H](C)C#N)C(=O)OC	616274963	371867733	/nfs/dbraw/zinc/86/77/33/371867733.db2.gz	BHXDETAZULMKDO-BQBZGAKWSA-N	0	0	198.222	0.214	10	30		ACEERN
C=CCN(CC=C)CC(=O)N1CCC1	613415133	371865908	/nfs/dbraw/zinc/86/59/08/371865908.db2.gz	BVVMDDUNMNBEPG-UHFFFAOYSA-N	0	0	194.278	0.893	10	30		ACEERN
C=CCN(C)C(=O)[C@H](C)CC(=O)OC	614534158	371866889	/nfs/dbraw/zinc/86/68/89/371866889.db2.gz	CKZWRSSLAGXZAI-MRVPVSSYSA-N	0	0	199.250	0.830	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](C)CC(=O)OC	614534159	371866937	/nfs/dbraw/zinc/86/69/37/371866937.db2.gz	CKZWRSSLAGXZAI-QMMMGPOBSA-N	0	0	199.250	0.830	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC(CCOC)C1	616250020	371867612	/nfs/dbraw/zinc/86/76/12/371867612.db2.gz	MZRYOKLZMDVCPI-VIFPVBQESA-N	0	0	199.250	0.028	10	30		ACEERN
CC[C@H](C(=O)N[C@@H](C)C#N)C(=O)OC	616274964	371868026	/nfs/dbraw/zinc/86/80/26/371868026.db2.gz	BHXDETAZULMKDO-NKWVEPMBSA-N	0	0	198.222	0.214	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC(CCOC)C1	616250019	371868061	/nfs/dbraw/zinc/86/80/61/371868061.db2.gz	MZRYOKLZMDVCPI-SECBINFHSA-N	0	0	199.250	0.028	10	30		ACEERN
C=C[C@@H](O)C(=O)N1C[C@@H]2C[C@H]1CS2	616246337	371868136	/nfs/dbraw/zinc/86/81/36/371868136.db2.gz	FVMBHXUTFUXOGZ-BIIVOSGPSA-N	0	0	199.275	0.250	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@@H]2C[C@H]1CS2	616246338	371868165	/nfs/dbraw/zinc/86/81/65/371868165.db2.gz	FVMBHXUTFUXOGZ-FXQIFTODSA-N	0	0	199.275	0.250	10	30		ACEERN
[NH3+][C@@H](CS)c1ocnc1C(=O)[O-]	616568125	371868830	/nfs/dbraw/zinc/86/88/30/371868830.db2.gz	DLVRDAXYOCZNPW-VKHMYHEASA-N	0	0	188.208	0.302	10	30		ACEERN
[NH3+][C@H](CS)c1ocnc1C(=O)[O-]	616568123	371868877	/nfs/dbraw/zinc/86/88/77/371868877.db2.gz	DLVRDAXYOCZNPW-GSVOUGTGSA-N	0	0	188.208	0.302	10	30		ACEERN
C/C=C/C(=O)[C@H](O)OCSC	616581958	371870142	/nfs/dbraw/zinc/87/01/42/371870142.db2.gz	GGWCAGUMGMOYMY-KGGZQZJCSA-N	0	0	176.237	0.787	10	30		ACEERN
C/C=C/C(=O)[C@@H](O)OCSC	616581960	371870148	/nfs/dbraw/zinc/87/01/48/371870148.db2.gz	GGWCAGUMGMOYMY-SDLBARTOSA-N	0	0	176.237	0.787	10	30		ACEERN
Cn1cc([C@@H]2C[C@H]2C=O)cn1	616582124	371870223	/nfs/dbraw/zinc/87/02/23/371870223.db2.gz	FFNHLYUFLYJAAZ-POYBYMJQSA-N	0	0	150.181	0.723	10	30		ACEERN
C=CCN1CCCC(C(=O)OC)=N1	616581920	371870266	/nfs/dbraw/zinc/87/02/66/371870266.db2.gz	LDDQJKDUAHIYJG-UHFFFAOYSA-N	0	0	182.223	0.797	10	30		ACEERN
COC(=O)CCC(C=O)(OC)OC	616581766	371870324	/nfs/dbraw/zinc/87/03/24/371870324.db2.gz	CKJAGBDRZXWUMT-UHFFFAOYSA-N	0	0	190.195	0.128	10	30		ACEERN
C=CCNC(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1	644086540	371874820	/nfs/dbraw/zinc/87/48/20/371874820.db2.gz	QYBULVSROKOKFA-BRPSZJMVSA-N	0	0	196.250	0.052	10	30		ACEERN
C=CCCn1cc(C(=O)NC)nn1	644536773	371883686	/nfs/dbraw/zinc/88/36/86/371883686.db2.gz	BTNWOMDGEROIOL-UHFFFAOYSA-N	0	0	180.211	0.214	10	30		ACEERN
C=CCNC(=O)c1cn(C(C)C)nn1	644647071	371893066	/nfs/dbraw/zinc/89/30/66/371893066.db2.gz	IMVAEXCMBHSZKB-UHFFFAOYSA-N	0	0	194.238	0.775	10	30		ACEERN
C=C(C)[C@@H](CO)[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1	644715154	371900742	/nfs/dbraw/zinc/90/07/42/371900742.db2.gz	VCCRKICEZRRGJF-VPOLOUISSA-N	0	0	197.278	0.094	10	30		ACEERN
C=C(C)[C@H](CO)[N@H+]1C[C@@H]2[C@@H](CO)[C@@H]2C1	644715159	371901146	/nfs/dbraw/zinc/90/11/46/371901146.db2.gz	VCCRKICEZRRGJF-ZDCRXTMVSA-N	0	0	197.278	0.094	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)[C@H](C)O	644785270	371908561	/nfs/dbraw/zinc/90/85/61/371908561.db2.gz	VOKGYRURGMSFRY-CIUDSAMLSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)COC	644784581	371906787	/nfs/dbraw/zinc/90/67/87/371906787.db2.gz	RQTZOILXSLVOMO-IUCAKERBSA-N	0	0	199.250	0.340	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1CNC(=O)[C@@H](C)O	644785271	371907586	/nfs/dbraw/zinc/90/75/86/371907586.db2.gz	VOKGYRURGMSFRY-VGMNWLOBSA-N	0	0	199.250	0.075	10	30		ACEERN
C=CCC(C)(C)C(=O)N[C@H](C)C(N)=O	644787768	371912501	/nfs/dbraw/zinc/91/25/01/371912501.db2.gz	AMTYAGAMSLHJPS-SSDOTTSWSA-N	0	0	198.266	0.579	10	30		ACEERN
C=CCOCC(=O)N[C@H]1CC12CC2	644794169	371913264	/nfs/dbraw/zinc/91/32/64/371913264.db2.gz	VIMREECRPNRRIW-QMMMGPOBSA-N	0	0	181.235	0.858	10	30		ACEERN
C=CCOCC(=O)N[C@@H]1CC12CC2	644794168	371913868	/nfs/dbraw/zinc/91/38/68/371913868.db2.gz	VIMREECRPNRRIW-MRVPVSSYSA-N	0	0	181.235	0.858	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@H]1CC12CC2	644796158	371916716	/nfs/dbraw/zinc/91/67/16/371916716.db2.gz	DEWMXRBFQRAYMO-WCBMZHEXSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)N[C@@H]1CC12CC2	644796156	371916739	/nfs/dbraw/zinc/91/67/39/371916739.db2.gz	DEWMXRBFQRAYMO-PSASIEDQSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@H]1CC12CC2	644796159	371916813	/nfs/dbraw/zinc/91/68/13/371916813.db2.gz	DEWMXRBFQRAYMO-WPRPVWTQSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@@H]1CC12CC2	644796157	371916822	/nfs/dbraw/zinc/91/68/22/371916822.db2.gz	DEWMXRBFQRAYMO-SCZZXKLOSA-N	0	0	195.262	0.982	10	30		ACEERN
COCC#CCn1ccc(C(C)=O)n1	644869822	371923746	/nfs/dbraw/zinc/92/37/46/371923746.db2.gz	DQWRMEWBVUNDTG-UHFFFAOYSA-N	0	0	192.218	0.736	10	30		ACEERN
C=C(C)CNC(=O)N1CCO[C@@H]2C[C@@H]21	644914888	371928729	/nfs/dbraw/zinc/92/87/29/371928729.db2.gz	BISGDMVHRISLBI-DTWKUNHWSA-N	0	0	196.250	0.745	10	30		ACEERN
C=C(C)CNC(=O)N1CCO[C@H]2C[C@H]21	644914886	371928798	/nfs/dbraw/zinc/92/87/98/371928798.db2.gz	BISGDMVHRISLBI-BDAKNGLRSA-N	0	0	196.250	0.745	10	30		ACEERN
C=C(C)CNC(=O)N1CC[C@@H]1COC	644947105	371935945	/nfs/dbraw/zinc/93/59/45/371935945.db2.gz	QFCMYQSNTGAPRZ-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
CC#CCNC(=O)N1CC[C@@H]1COC	644945471	371935983	/nfs/dbraw/zinc/93/59/83/371935983.db2.gz	SBFWEYXIQVRBJB-SECBINFHSA-N	0	0	196.250	0.440	10	30		ACEERN
C=C[C@H](C)NC(=O)N1CC[C@H]1COC	644944337	371936085	/nfs/dbraw/zinc/93/60/85/371936085.db2.gz	RSQBGGSVSARVNN-IUCAKERBSA-N	0	0	198.266	0.991	10	30		ACEERN
C=C[C@H](C)NC(=O)N1CC[C@@H]1COC	644944336	371936302	/nfs/dbraw/zinc/93/63/02/371936302.db2.gz	RSQBGGSVSARVNN-DTWKUNHWSA-N	0	0	198.266	0.991	10	30		ACEERN
C=C(C)CNC(=O)N1CC[C@H]1COC	644947106	371936269	/nfs/dbraw/zinc/93/62/69/371936269.db2.gz	QFCMYQSNTGAPRZ-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=C[C@@H](C)NC(=O)N1CC[C@@H]1COC	644944339	371936581	/nfs/dbraw/zinc/93/65/81/371936581.db2.gz	RSQBGGSVSARVNN-RKDXNWHRSA-N	0	0	198.266	0.991	10	30		ACEERN
CC#CCNC(=O)N1CC[C@H]1COC	644945475	371936835	/nfs/dbraw/zinc/93/68/35/371936835.db2.gz	SBFWEYXIQVRBJB-VIFPVBQESA-N	0	0	196.250	0.440	10	30		ACEERN
C=C[C@@H](C)NC(=O)N1CC[C@H]1COC	644944333	371936938	/nfs/dbraw/zinc/93/69/38/371936938.db2.gz	RSQBGGSVSARVNN-BDAKNGLRSA-N	0	0	198.266	0.991	10	30		ACEERN
C=CCOCCn1nc(C)ccc1=O	645028836	371939891	/nfs/dbraw/zinc/93/98/91/371939891.db2.gz	FDTLMZNUVITSMC-UHFFFAOYSA-N	0	0	194.234	0.754	10	30		ACEERN
C=CCOCCn1nnnc1CCC	645028835	371939893	/nfs/dbraw/zinc/93/98/93/371939893.db2.gz	FBHPSHQRKSYZTB-UHFFFAOYSA-N	0	0	196.254	0.828	10	30		ACEERN
C=CCOCCn1cnc(C)cc1=O	645029148	371939909	/nfs/dbraw/zinc/93/99/09/371939909.db2.gz	HDYBETNQUHMCQD-UHFFFAOYSA-N	0	0	194.234	0.754	10	30		ACEERN
C=CCNC(=O)N1CN(C)C(=O)[C@@H]1C	645097960	371945420	/nfs/dbraw/zinc/94/54/20/371945420.db2.gz	BZGUOVZMHHJMFT-ZETCQYMHSA-N	0	0	197.238	0.002	10	30		ACEERN
C=CCNC(=O)N[C@@H](CO)CC#CC	645100351	371945641	/nfs/dbraw/zinc/94/56/41/371945641.db2.gz	IKKCAUPGKNRMPX-SECBINFHSA-N	0	0	196.250	0.246	10	30		ACEERN
C=CCOCCN1CC(=O)N(CC)C1	645130974	371945699	/nfs/dbraw/zinc/94/56/99/371945699.db2.gz	FUMZILZHRLRIJB-UHFFFAOYSA-N	0	0	198.266	0.311	10	30		ACEERN
C=CCNC(=O)N[C@H](CO)CC#CC	645100352	371945827	/nfs/dbraw/zinc/94/58/27/371945827.db2.gz	IKKCAUPGKNRMPX-VIFPVBQESA-N	0	0	196.250	0.246	10	30		ACEERN
C=CCNC(=O)N1CN(C)C(=O)[C@H]1C	645097958	371946198	/nfs/dbraw/zinc/94/61/98/371946198.db2.gz	BZGUOVZMHHJMFT-SSDOTTSWSA-N	0	0	197.238	0.002	10	30		ACEERN
CC#CCN(C)Cc1ncnn1CC	645262380	371961104	/nfs/dbraw/zinc/96/11/04/371961104.db2.gz	GIVNAHDPBGCGOU-UHFFFAOYSA-N	0	0	192.266	0.753	10	30		ACEERN
CCC(=O)CNC(=O)CC1(C#N)CC1	645950010	371971862	/nfs/dbraw/zinc/97/18/62/371971862.db2.gz	TZOJUWPHJWRAEO-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
C[C@@H]1CC[C@H](C(N)=O)CN1CC#N	42428677	375299982	/nfs/dbraw/zinc/29/99/82/375299982.db2.gz	HTGSIXFEFIMWQJ-SFYZADRCSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H]1CC[C@@H](C(N)=O)CN1CC#N	42428679	375300027	/nfs/dbraw/zinc/30/00/27/375300027.db2.gz	HTGSIXFEFIMWQJ-HTQZYQBOSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@H]1CC[C@H](C(N)=O)CN1CC#N	42428678	375300118	/nfs/dbraw/zinc/30/01/18/375300118.db2.gz	HTGSIXFEFIMWQJ-YUMQZZPRSA-N	0	0	181.239	0.096	10	30		ACEERN
C#CCCN1CCC(=O)[C@@H](C)C1	69790667	375316964	/nfs/dbraw/zinc/31/69/64/375316964.db2.gz	AUFJCGWWJOQIDS-VIFPVBQESA-N	0	0	165.236	0.921	10	30		ACEERN
N#CCCN1C[C@@H]2CC[C@H](C1)O2	85540375	375386790	/nfs/dbraw/zinc/38/67/90/375386790.db2.gz	ICANCGNQHYJCJQ-DTORHVGOSA-N	0	0	166.224	0.763	10	30		ACEERN
C[C@H](CC#N)NC(=O)c1ccnnc1	158844406	375396070	/nfs/dbraw/zinc/39/60/70/375396070.db2.gz	GQDGAWAMVFDAAI-SSDOTTSWSA-N	0	0	190.206	0.509	10	30		ACEERN
CC(C)(C#N)NC(=O)c1ccnnc1	158843145	375396132	/nfs/dbraw/zinc/39/61/32/375396132.db2.gz	UEOBXAKTMUYYII-UHFFFAOYSA-N	0	0	190.206	0.509	10	30		ACEERN
C[C@@H](CC#N)NC(=O)c1ccnnc1	158844262	375396358	/nfs/dbraw/zinc/39/63/58/375396358.db2.gz	GQDGAWAMVFDAAI-ZETCQYMHSA-N	0	0	190.206	0.509	10	30		ACEERN
C[C@]1(O)CCCN(CC#N)C1	160992722	375397219	/nfs/dbraw/zinc/39/72/19/375397219.db2.gz	DWMXHIRLEJZTNM-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
CC#CCNc1nccc(N)n1	161661126	375397818	/nfs/dbraw/zinc/39/78/18/375397818.db2.gz	RKLZWHBMOUPLKJ-UHFFFAOYSA-N	0	0	162.196	0.494	10	30		ACEERN
CC(=O)C#CC(=O)OC(C)(C)C	200340793	375406096	/nfs/dbraw/zinc/40/60/96/375406096.db2.gz	VVTJUIZWBNIRCQ-UHFFFAOYSA-N	0	0	168.192	0.921	10	30		ACEERN
N#CC1(NC(=O)C2CC2)CC1	203629540	375411693	/nfs/dbraw/zinc/41/16/93/375411693.db2.gz	ARWVRKNIBVUVPS-UHFFFAOYSA-N	0	0	150.181	0.569	10	30		ACEERN
C[C@@]12CN=N[C@]1(C#N)CNC2	211630295	375415584	/nfs/dbraw/zinc/41/55/84/375415584.db2.gz	SQLPWMUOYZBSDR-RNFRBKRXSA-N	0	0	150.185	0.324	10	30		ACEERN
COC[C@]1(C#N)CCCN1	260594950	375435777	/nfs/dbraw/zinc/43/57/77/375435777.db2.gz	YIFGFFYKPKIDLB-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
COC(=O)c1cc(N)cc(C#N)n1	260588232	375435852	/nfs/dbraw/zinc/43/58/52/375435852.db2.gz	IGFBBJXQTLCWHX-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#C[C@]1(CO)CCCCN1	260523344	375435881	/nfs/dbraw/zinc/43/58/81/375435881.db2.gz	MPGKUONOWXGUSQ-ZETCQYMHSA-N	0	0	140.186	0.015	10	30		ACEERN
COC[C@@]1(C#N)CCCN1	260594952	375435939	/nfs/dbraw/zinc/43/59/39/375435939.db2.gz	YIFGFFYKPKIDLB-ZETCQYMHSA-N	0	0	140.186	0.279	10	30		ACEERN
CC[C@](N)(C#N)[C@@H]1CCOC1	260599702	375435953	/nfs/dbraw/zinc/43/59/53/375435953.db2.gz	WIMIDNNOWHQSMR-SFYZADRCSA-N	0	0	154.213	0.654	10	30		ACEERN
CC[C@@](N)(C#N)[C@H]1CCOC1	260599687	375435980	/nfs/dbraw/zinc/43/59/80/375435980.db2.gz	WIMIDNNOWHQSMR-JGVFFNPUSA-N	0	0	154.213	0.654	10	30		ACEERN
CC[C@](N)(C#N)[C@H]1CCOC1	260599721	375436022	/nfs/dbraw/zinc/43/60/22/375436022.db2.gz	WIMIDNNOWHQSMR-YUMQZZPRSA-N	0	0	154.213	0.654	10	30		ACEERN
C[C@@H]1C(=O)NCCCN1CCC#N	260593910	375436041	/nfs/dbraw/zinc/43/60/41/375436041.db2.gz	BYTBXHVLKSYOLD-MRVPVSSYSA-N	0	0	181.239	0.110	10	30		ACEERN
N#C[C@@]1(CO)CCCCN1	260523342	375436056	/nfs/dbraw/zinc/43/60/56/375436056.db2.gz	MPGKUONOWXGUSQ-SSDOTTSWSA-N	0	0	140.186	0.015	10	30		ACEERN
CCOC(=O)c1cc(N)cc(C#N)n1	260583136	375436116	/nfs/dbraw/zinc/43/61/16/375436116.db2.gz	HWLGLUQOCGUJSF-UHFFFAOYSA-N	0	0	191.190	0.712	10	30		ACEERN
Cc1c(N)ccnc1C#N	260599292	375436149	/nfs/dbraw/zinc/43/61/49/375436149.db2.gz	QTEDTXXJJGPRLN-UHFFFAOYSA-N	0	0	133.154	0.844	10	30		ACEERN
CC[C@@](N)(C#N)[C@@H]1CCOC1	260599670	375436157	/nfs/dbraw/zinc/43/61/57/375436157.db2.gz	WIMIDNNOWHQSMR-HTQZYQBOSA-N	0	0	154.213	0.654	10	30		ACEERN
COC[C@]1(C#N)CCCCN1	260501965	375436214	/nfs/dbraw/zinc/43/62/14/375436214.db2.gz	SCIMLTKASWJDCM-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#Cc1cccc([C@H]2CNC(=O)N2)c1	260602538	375436229	/nfs/dbraw/zinc/43/62/29/375436229.db2.gz	BEGXUZFOYLMGDP-SECBINFHSA-N	0	0	187.202	0.912	10	30		ACEERN
COC[C@@]1(C#N)CCCCN1	260501966	375436301	/nfs/dbraw/zinc/43/63/01/375436301.db2.gz	SCIMLTKASWJDCM-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
CC#CC(=O)N[C@@H](C#N)C1CC1	306152698	375439063	/nfs/dbraw/zinc/43/90/63/375439063.db2.gz	BHSKTEAKGQQGBX-QMMMGPOBSA-N	0	0	162.192	0.428	10	30		ACEERN
N#CCN1CC[C@H](n2cccn2)C1	306155162	375441186	/nfs/dbraw/zinc/44/11/86/375441186.db2.gz	DARUEEJVFPYGMZ-VIFPVBQESA-N	0	0	176.223	0.653	10	30		ACEERN
C[N@@H+]1CCC[C@H](CC(=O)NO)CC1	306314397	375444158	/nfs/dbraw/zinc/44/41/58/375444158.db2.gz	OEYHQQRKVSBTND-QMMMGPOBSA-N	0	0	186.255	0.614	10	30		ACEERN
C[N@@H+]1CCC[C@@H](CC(=O)NO)CC1	306314392	375444128	/nfs/dbraw/zinc/44/41/28/375444128.db2.gz	OEYHQQRKVSBTND-MRVPVSSYSA-N	0	0	186.255	0.614	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H](O)C1	306338929	375445502	/nfs/dbraw/zinc/44/55/02/375445502.db2.gz	VHSAAFNQDNYOCP-MRVPVSSYSA-N	0	0	184.239	0.339	10	30		ACEERN
C#CCCC(=O)N1CC(C)(F)C1	306426540	375446174	/nfs/dbraw/zinc/44/61/74/375446174.db2.gz	KJISXJDQNPUYMW-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
O=C1CCOCCN1CCCS	306426516	375446204	/nfs/dbraw/zinc/44/62/04/375446204.db2.gz	KGQPMXRGOGUFFI-UHFFFAOYSA-N	0	0	189.280	0.555	10	30		ACEERN
Cc1nc(/C=C/C(=O)NO)cs1	306482352	375448583	/nfs/dbraw/zinc/44/85/83/375448583.db2.gz	ITDWHNDMKLDWCR-NSCUHMNNSA-N	0	0	184.220	0.970	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@@H]1CCNC1=O	306507953	375450782	/nfs/dbraw/zinc/45/07/82/375450782.db2.gz	ZUNDEGLOCNPVNX-DJLDLDEBSA-N	0	0	193.250	0.157	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@H]1CCNC1=O	306507955	375450802	/nfs/dbraw/zinc/45/08/02/375450802.db2.gz	ZUNDEGLOCNPVNX-YIZRAAEISA-N	0	0	193.250	0.157	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@H]1CCNC1=O	306507952	375450828	/nfs/dbraw/zinc/45/08/28/375450828.db2.gz	ZUNDEGLOCNPVNX-CIUDSAMLSA-N	0	0	193.250	0.157	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@@H]1CCNC1=O	306507954	375450976	/nfs/dbraw/zinc/45/09/76/375450976.db2.gz	ZUNDEGLOCNPVNX-XHNCKOQMSA-N	0	0	193.250	0.157	10	30		ACEERN
N#CC1(NC(=O)C(F)F)CCC1	306554695	375453309	/nfs/dbraw/zinc/45/33/09/375453309.db2.gz	BYAOCJXBGKDQHQ-UHFFFAOYSA-N	0	0	174.150	0.814	10	30		ACEERN
C#CCN[C@H](C)c1csnn1	306612434	375455504	/nfs/dbraw/zinc/45/55/04/375455504.db2.gz	MTARNOOIHRFAIL-ZCFIWIBFSA-N	0	0	167.237	0.822	10	30		ACEERN
C#CCN[C@@H](C)c1csnn1	306612432	375455529	/nfs/dbraw/zinc/45/55/29/375455529.db2.gz	MTARNOOIHRFAIL-LURJTMIESA-N	0	0	167.237	0.822	10	30		ACEERN
Cn1ccc([C@H]2CC[C@H](C=O)O2)n1	306612424	375455596	/nfs/dbraw/zinc/45/55/96/375455596.db2.gz	IQLNZAUCSFXBRY-VXNVDRBHSA-N	0	0	180.207	0.839	10	30		ACEERN
C=CCNC(=O)N1C[C@H](O)C[C@@H]1C	306654145	375456217	/nfs/dbraw/zinc/45/62/17/375456217.db2.gz	HFTKTTWJCAVBRZ-JGVFFNPUSA-N	0	0	184.239	0.337	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)C[C@H]1C	306654146	375456239	/nfs/dbraw/zinc/45/62/39/375456239.db2.gz	HFTKTTWJCAVBRZ-SFYZADRCSA-N	0	0	184.239	0.337	10	30		ACEERN
C=CCNC(=O)N1C[C@H](O)C[C@H]1C	306654139	375456337	/nfs/dbraw/zinc/45/63/37/375456337.db2.gz	HFTKTTWJCAVBRZ-HTQZYQBOSA-N	0	0	184.239	0.337	10	30		ACEERN
O=C1C=C(NCCF)CC1	306718100	375457715	/nfs/dbraw/zinc/45/77/15/375457715.db2.gz	IEOYWDCRGNBSCK-UHFFFAOYSA-N	0	0	143.161	0.792	10	30		ACEERN
COC(=O)c1cnc(C#N)cc1N	306718181	375457826	/nfs/dbraw/zinc/45/78/26/375457826.db2.gz	INWQLHPBLDMZMM-UHFFFAOYSA-N	0	0	177.163	0.322	10	30		ACEERN
N#CCN[C@H]1CCC[C@@H]1O	306753560	375458954	/nfs/dbraw/zinc/45/89/54/375458954.db2.gz	MMCWAWBCTGTOLD-BQBZGAKWSA-N	0	0	140.186	0.013	10	30		ACEERN
CC#CCNC(=O)[C@@H]1[C@H]2CCO[C@H]21	306928482	375461633	/nfs/dbraw/zinc/46/16/33/375461633.db2.gz	YIOCUFPRUIPPQU-IWSPIJDZSA-N	0	0	179.219	0.161	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1ccno1	307298409	375467288	/nfs/dbraw/zinc/46/72/88/375467288.db2.gz	UEEGLXWACWPFPS-YFKPBYRVSA-N	0	0	165.152	0.316	10	30		ACEERN
COC(=O)c1ccc(C#N)nc1F	307384751	375470812	/nfs/dbraw/zinc/47/08/12/375470812.db2.gz	JYNMYRCXUJLUCG-UHFFFAOYSA-N	0	0	180.138	0.879	10	30		ACEERN
C#C[C@H](C)N1CCOCC1	307649503	375474346	/nfs/dbraw/zinc/47/43/46/375474346.db2.gz	IPPZQTPGJZCMMK-QMMMGPOBSA-N	0	0	139.198	0.340	10	30		ACEERN
C#C[C@@H](C)N1CCOCC1	307649502	375474395	/nfs/dbraw/zinc/47/43/95/375474395.db2.gz	IPPZQTPGJZCMMK-MRVPVSSYSA-N	0	0	139.198	0.340	10	30		ACEERN
C#CCCN(CC)OC	307686430	375475701	/nfs/dbraw/zinc/47/57/01/375475701.db2.gz	AXNMQDPCPBRENT-UHFFFAOYSA-N	0	0	127.187	0.893	10	30		ACEERN
C=CCOCCN(CC#N)CCOC	316558626	375477192	/nfs/dbraw/zinc/47/71/92/375477192.db2.gz	DUGUWXQFVLKSMW-UHFFFAOYSA-N	0	0	198.266	0.661	10	30		ACEERN
COCCN(CC#N)CCCC#N	317071971	375477628	/nfs/dbraw/zinc/47/76/28/375477628.db2.gz	AZYZQZBBBRQDDG-UHFFFAOYSA-N	0	0	181.239	0.762	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)CC	328025317	375479821	/nfs/dbraw/zinc/47/98/21/375479821.db2.gz	LPUNDHKKYLDDRA-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
C=CCn1ncc2cccnc2c1=O	334209336	375482537	/nfs/dbraw/zinc/48/25/37/375482537.db2.gz	CUBZSVXUXBSZGE-UHFFFAOYSA-N	0	0	187.202	0.978	10	30		ACEERN
C=CCNC(=O)[C@@]1(OCC)CCOC1	401701425	375513185	/nfs/dbraw/zinc/51/31/85/375513185.db2.gz	ZUTMAEFEDJHBOE-SNVBAGLBSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCNC(=O)[C@]1(OCC)CCOC1	401701419	375513589	/nfs/dbraw/zinc/51/35/89/375513589.db2.gz	ZUTMAEFEDJHBOE-JTQLQIEISA-N	0	0	199.250	0.484	10	30		ACEERN
CO[C@]1(CS)CCOC1	575449705	375547845	/nfs/dbraw/zinc/54/78/45/375547845.db2.gz	NICOVLLBVXQAHK-ZCFIWIBFSA-N	0	0	148.227	0.722	10	30		ACEERN
CO[C@@]1(CS)CCOC1	575449703	375548036	/nfs/dbraw/zinc/54/80/36/375548036.db2.gz	NICOVLLBVXQAHK-LURJTMIESA-N	0	0	148.227	0.722	10	30		ACEERN
COCC#CC[C@H]1CSCC1=O	575470497	375549371	/nfs/dbraw/zinc/54/93/71/375549371.db2.gz	URJWWKZFSGXWDX-QMMMGPOBSA-N	0	0	184.260	0.958	10	30		ACEERN
COCC#CC[C@@H]1CSCC1=O	575470496	375549389	/nfs/dbraw/zinc/54/93/89/375549389.db2.gz	URJWWKZFSGXWDX-MRVPVSSYSA-N	0	0	184.260	0.958	10	30		ACEERN
C=C1CCN(C(=O)[C@H]2CSCN2)C1	575470558	375549460	/nfs/dbraw/zinc/54/94/60/375549460.db2.gz	KZYJMXHPIVVWND-MRVPVSSYSA-N	0	0	198.291	0.437	10	30		ACEERN
C=C1CCN(C(=O)[C@@H]2CSCN2)C1	575470559	375549716	/nfs/dbraw/zinc/54/97/16/375549716.db2.gz	KZYJMXHPIVVWND-QMMMGPOBSA-N	0	0	198.291	0.437	10	30		ACEERN
CCC(C)(C)[C@@H](O)C=O	575594618	375551219	/nfs/dbraw/zinc/55/12/19/375551219.db2.gz	KLNHPNXNKSZOST-LURJTMIESA-N	0	0	130.187	0.982	10	30		ACEERN
CCC(C)(C)[C@H](O)C=O	575594619	375551334	/nfs/dbraw/zinc/55/13/34/375551334.db2.gz	KLNHPNXNKSZOST-ZCFIWIBFSA-N	0	0	130.187	0.982	10	30		ACEERN
C=C1CN(CC2CC2)C1=O	584613948	375553318	/nfs/dbraw/zinc/55/33/18/375553318.db2.gz	SVJAUQWHIFRLDY-UHFFFAOYSA-N	0	0	137.182	0.795	10	30		ACEERN
CC#CCN1C=CC(=O)CC1	584613906	375553482	/nfs/dbraw/zinc/55/34/82/375553482.db2.gz	PZGNGMUUSWEPTM-UHFFFAOYSA-N	0	0	149.193	0.798	10	30		ACEERN
C=CCOC1N=NC(=O)N1C1CC1	584651743	375555454	/nfs/dbraw/zinc/55/54/54/375555454.db2.gz	OPBMHJXTSNBBIX-UHFFFAOYSA-N	0	0	181.195	0.883	10	30		ACEERN
COC(=O)C#Cc1cc(C)nc(C)n1	585143781	375556025	/nfs/dbraw/zinc/55/60/25/375556025.db2.gz	MPSRNNDBWHKBIZ-UHFFFAOYSA-N	0	0	190.202	0.618	10	30		ACEERN
Cc1nccnc1C#C[C@H](C)O	585143780	375556045	/nfs/dbraw/zinc/55/60/45/375556045.db2.gz	MNADKKIZTGZJFS-ZETCQYMHSA-N	0	0	162.192	0.517	10	30		ACEERN
Cc1nccnc1C#C[C@@H](C)O	585143779	375556057	/nfs/dbraw/zinc/55/60/57/375556057.db2.gz	MNADKKIZTGZJFS-SSDOTTSWSA-N	0	0	162.192	0.517	10	30		ACEERN
COc1ccnc(C#C[C@H](C)O)n1	585144693	375556501	/nfs/dbraw/zinc/55/65/01/375556501.db2.gz	YIIYWKYSFWWTDM-ZETCQYMHSA-N	0	0	178.191	0.218	10	30		ACEERN
CCc1cnc(C#C[C@@H](C)O)nc1	585144698	375556514	/nfs/dbraw/zinc/55/65/14/375556514.db2.gz	YNVDVKNYBFRVHG-MRVPVSSYSA-N	0	0	176.219	0.771	10	30		ACEERN
CCc1cnc(C#CCCO)nc1	585144694	375556522	/nfs/dbraw/zinc/55/65/22/375556522.db2.gz	YLBMGZWHPHHOII-UHFFFAOYSA-N	0	0	176.219	0.773	10	30		ACEERN
C[C@@H](O)C#Cc1ccc(C#N)cn1	585144687	375556536	/nfs/dbraw/zinc/55/65/36/375556536.db2.gz	YGECEJCWCGIBBD-MRVPVSSYSA-N	0	0	172.187	0.686	10	30		ACEERN
COc1ccnc(C#C[C@@H](C)O)n1	585144692	375556545	/nfs/dbraw/zinc/55/65/45/375556545.db2.gz	YIIYWKYSFWWTDM-SSDOTTSWSA-N	0	0	178.191	0.218	10	30		ACEERN
N#Cc1cccnc1C#CCCO	585144684	375556554	/nfs/dbraw/zinc/55/65/54/375556554.db2.gz	YEXIFMGKEJOWLJ-UHFFFAOYSA-N	0	0	172.187	0.687	10	30		ACEERN
Cc1ccnc(C#C[C@H](C)O)n1	585144681	375556562	/nfs/dbraw/zinc/55/65/62/375556562.db2.gz	YDYPOIXRXPWQOW-QMMMGPOBSA-N	0	0	162.192	0.517	10	30		ACEERN
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CCC#C[C@H](C)N1CN(C)C(=O)[C@@H]1C	646127236	375578978	/nfs/dbraw/zinc/57/89/78/375578978.db2.gz	YETXWWKEXREMBT-UWVGGRQHSA-N	0	0	194.278	0.908	10	30		ACEERN
C[C@H](O)CCNC(=O)CC1(C#N)CC1	590262624	375559010	/nfs/dbraw/zinc/55/90/10/375559010.db2.gz	AHJSUBSVZIYFTO-QMMMGPOBSA-N	0	0	196.250	0.567	10	30		ACEERN
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C[C@H]1COCCN1C(=O)[C@H](C)CC#N	597707988	375565156	/nfs/dbraw/zinc/56/51/56/375565156.db2.gz	VIQHXPWKXPOSJF-BDAKNGLRSA-N	0	0	196.250	0.783	10	30		ACEERN
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CC[C@@H](CO)N(C)C(=O)[C@H](C)CC#N	597704895	375565263	/nfs/dbraw/zinc/56/52/63/375565263.db2.gz	OSFYCYDHWZZKRU-BDAKNGLRSA-N	0	0	198.266	0.765	10	30		ACEERN
CC[C@H](CO)N(C)C(=O)[C@H](C)CC#N	597704898	375565319	/nfs/dbraw/zinc/56/53/19/375565319.db2.gz	OSFYCYDHWZZKRU-RKDXNWHRSA-N	0	0	198.266	0.765	10	30		ACEERN
CC[C@@H](CO)N(C)C(=O)[C@@H](C)CC#N	597704897	375565378	/nfs/dbraw/zinc/56/53/78/375565378.db2.gz	OSFYCYDHWZZKRU-IUCAKERBSA-N	0	0	198.266	0.765	10	30		ACEERN
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CCN(C[C@@H](C)C#N)[C@H]1CCNC1=O	611205640	375568468	/nfs/dbraw/zinc/56/84/68/375568468.db2.gz	KGSXBZKUFARWTH-IUCAKERBSA-N	0	0	195.266	0.356	10	30		ACEERN
CCN(C[C@H](C)C#N)[C@@H]1CCNC1=O	611205641	375568498	/nfs/dbraw/zinc/56/84/98/375568498.db2.gz	KGSXBZKUFARWTH-RKDXNWHRSA-N	0	0	195.266	0.356	10	30		ACEERN
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C=CCN1CN(C)C(=O)[C@@H]1C	646120678	375576559	/nfs/dbraw/zinc/57/65/59/375576559.db2.gz	IFTASKGKHAKFEK-ZETCQYMHSA-N	0	0	154.213	0.292	10	30		ACEERN
C=CCN1CN(C)C(=O)[C@H]1C	646120677	375576600	/nfs/dbraw/zinc/57/66/00/375576600.db2.gz	IFTASKGKHAKFEK-SSDOTTSWSA-N	0	0	154.213	0.292	10	30		ACEERN
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C=CCCN1CN(C)C(=O)[C@H]1C	646123834	375577542	/nfs/dbraw/zinc/57/75/42/375577542.db2.gz	FSNQXMLRSFJFDW-MRVPVSSYSA-N	0	0	168.240	0.683	10	30		ACEERN
CC#CCN1CN(C)C(=O)[C@H]1C	646124743	375577760	/nfs/dbraw/zinc/57/77/60/375577760.db2.gz	VFPNXGHRMKSKKF-MRVPVSSYSA-N	0	0	166.224	0.130	10	30		ACEERN
CC#CCN1CN(C)C(=O)[C@@H]1C	646124744	375577854	/nfs/dbraw/zinc/57/78/54/375577854.db2.gz	VFPNXGHRMKSKKF-QMMMGPOBSA-N	0	0	166.224	0.130	10	30		ACEERN
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CCC#C[C@@H](C)N1CN(C)C(=O)[C@H]1C	646127233	375578973	/nfs/dbraw/zinc/57/89/73/375578973.db2.gz	YETXWWKEXREMBT-NXEZZACHSA-N	0	0	194.278	0.908	10	30		ACEERN
CCC#C[C@@H](C)N1CN(C)C(=O)[C@@H]1C	646127239	375578976	/nfs/dbraw/zinc/57/89/76/375578976.db2.gz	YETXWWKEXREMBT-ZJUUUORDSA-N	0	0	194.278	0.908	10	30		ACEERN
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C=C(C)[C@@H](CO)N1CN(C)C(=O)[C@H]1C	646126052	375579016	/nfs/dbraw/zinc/57/90/16/375579016.db2.gz	BJBDWHUMGOOPMG-RKDXNWHRSA-N	0	0	198.266	0.043	10	30		ACEERN
CC#CCCN1CN(C)C(=O)[C@@H]1C	646126481	375579061	/nfs/dbraw/zinc/57/90/61/375579061.db2.gz	LYPYIXXCTVCCEI-VIFPVBQESA-N	0	0	180.251	0.520	10	30		ACEERN
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CCC#C[C@H](C)N1CN(C)C(=O)[C@H]1C	646127237	375579246	/nfs/dbraw/zinc/57/92/46/375579246.db2.gz	YETXWWKEXREMBT-VHSXEESVSA-N	0	0	194.278	0.908	10	30		ACEERN
CC#CCCN1CN(C)C(=O)[C@H]1C	646126480	375579255	/nfs/dbraw/zinc/57/92/55/375579255.db2.gz	LYPYIXXCTVCCEI-SECBINFHSA-N	0	0	180.251	0.520	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCCCC1	646560842	375593772	/nfs/dbraw/zinc/59/37/72/375593772.db2.gz	BAFZDVYYKHGGKN-MRVPVSSYSA-N	0	0	169.224	0.546	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCCCC1	646560845	375593862	/nfs/dbraw/zinc/59/38/62/375593862.db2.gz	BAFZDVYYKHGGKN-QMMMGPOBSA-N	0	0	169.224	0.546	10	30		ACEERN
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C=CCNC(=O)CN1CC(C)(C)C1	646581446	375596293	/nfs/dbraw/zinc/59/62/93/375596293.db2.gz	LYZQKPWMDMHTPV-UHFFFAOYSA-N	0	0	182.267	0.630	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC(C)C	646583326	375596568	/nfs/dbraw/zinc/59/65/68/375596568.db2.gz	BGDVTDPWIUIRQV-SSDOTTSWSA-N	0	0	157.213	0.306	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)C(C)C	646619498	375598723	/nfs/dbraw/zinc/59/87/23/375598723.db2.gz	HHXNILZLFVPLGB-SSDOTTSWSA-N	0	0	157.213	0.400	10	30		ACEERN
C=C[C@H](O)C(=O)N(C)CC	646648129	375599020	/nfs/dbraw/zinc/59/90/20/375599020.db2.gz	GEEWCUNAYACCSF-LURJTMIESA-N	0	0	143.186	0.012	10	30		ACEERN
C=C[C@@H](O)C(=O)N(C)CC	646648130	375599024	/nfs/dbraw/zinc/59/90/24/375599024.db2.gz	GEEWCUNAYACCSF-ZCFIWIBFSA-N	0	0	143.186	0.012	10	30		ACEERN
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C=C[C@@H](O)C(=O)N(C)CC(C)C	646776073	375603972	/nfs/dbraw/zinc/60/39/72/375603972.db2.gz	GLKPNLIUXOBIED-MRVPVSSYSA-N	0	0	171.240	0.648	10	30		ACEERN
C=C[C@@H](O)C(=O)NCc1cscn1	646784336	375604000	/nfs/dbraw/zinc/60/40/00/375604000.db2.gz	UVNNWKILMSKEDV-SSDOTTSWSA-N	0	0	198.247	0.306	10	30		ACEERN
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C=C[C@H](O)C(=O)N(C)CC(C)C	646776074	375604494	/nfs/dbraw/zinc/60/44/94/375604494.db2.gz	GLKPNLIUXOBIED-QMMMGPOBSA-N	0	0	171.240	0.648	10	30		ACEERN
C=C[C@H](O)C(=O)NCc1cscn1	646784337	375604527	/nfs/dbraw/zinc/60/45/27/375604527.db2.gz	UVNNWKILMSKEDV-ZETCQYMHSA-N	0	0	198.247	0.306	10	30		ACEERN
C=C[C@@H](O)C(=O)NCC1(C)CCC1	646898833	375605280	/nfs/dbraw/zinc/60/52/80/375605280.db2.gz	APXPBXQUMFGXGO-MRVPVSSYSA-N	0	0	183.251	0.840	10	30		ACEERN
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CC#CCN(C)C(=O)C(C)(C)O	647540824	375653865	/nfs/dbraw/zinc/65/38/65/375653865.db2.gz	AILAMVWDQDJABE-UHFFFAOYSA-N	0	0	169.224	0.239	10	30		ACEERN
CC#CCN(C)C(=O)Cn1cccn1	647540850	375653933	/nfs/dbraw/zinc/65/39/33/375653933.db2.gz	HKVQIWHLBNBQFC-UHFFFAOYSA-N	0	0	191.234	0.365	10	30		ACEERN
CC#CCN(C)C(=O)C1(COC)CC1	647540838	375654049	/nfs/dbraw/zinc/65/40/49/375654049.db2.gz	DGWJVOYWROKXKJ-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CCN(C)C(=O)C(C)(C)OC	647541583	375654125	/nfs/dbraw/zinc/65/41/25/375654125.db2.gz	XOAJGIUBFXAXJF-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
CC#CCN(C)C(=O)Cn1ccnc1	647540881	375654242	/nfs/dbraw/zinc/65/42/42/375654242.db2.gz	ZKEZJJPYYMXIPT-UHFFFAOYSA-N	0	0	191.234	0.365	10	30		ACEERN
CC#CCN(C)C(=O)Cc1ccon1	647541897	375655123	/nfs/dbraw/zinc/65/51/23/375655123.db2.gz	LVXLIFRQFQTVDQ-UHFFFAOYSA-N	0	0	192.218	0.699	10	30		ACEERN
CC#CCOCCc1cn[nH]n1	647882799	375672956	/nfs/dbraw/zinc/67/29/56/375672956.db2.gz	XITBWJTVNRJSCR-UHFFFAOYSA-N	0	0	165.196	0.387	10	30		ACEERN
CC(=O)c1cc(CN(C)CC#N)on1	647961872	375679581	/nfs/dbraw/zinc/67/95/81/375679581.db2.gz	BZPLPWFFOMKDCO-UHFFFAOYSA-N	0	0	193.206	0.833	10	30		ACEERN
C=C[C@H](C)NC(=O)C1(OC)CC1	648320957	375709101	/nfs/dbraw/zinc/70/91/01/375709101.db2.gz	WOOZKCFGFIIJDL-ZETCQYMHSA-N	0	0	169.224	0.856	10	30		ACEERN
C=C[C@@H](C)NC(=O)C1(OC)CC1	648320956	375709240	/nfs/dbraw/zinc/70/92/40/375709240.db2.gz	WOOZKCFGFIIJDL-SSDOTTSWSA-N	0	0	169.224	0.856	10	30		ACEERN
C=CCN(C)C(=O)C1(OC)CC1	648362023	375710343	/nfs/dbraw/zinc/71/03/43/375710343.db2.gz	COMMPRMVGUTNLV-UHFFFAOYSA-N	0	0	169.224	0.810	10	30		ACEERN
C=CCOCCNC(=O)C1(OC)CC1	648349271	375710551	/nfs/dbraw/zinc/71/05/51/375710551.db2.gz	KXELIILQMZNSGQ-UHFFFAOYSA-N	0	0	199.250	0.484	10	30		ACEERN
C=CCNC(=O)[C@@H](O)C1CCC1	648396199	375710647	/nfs/dbraw/zinc/71/06/47/375710647.db2.gz	FFQLAEZJKHSQRF-QMMMGPOBSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CCNC(=O)[C@H](O)C1CCC1	648396198	375711022	/nfs/dbraw/zinc/71/10/22/375711022.db2.gz	FFQLAEZJKHSQRF-MRVPVSSYSA-N	0	0	169.224	0.450	10	30		ACEERN
C=CCNCc1nccnc1OC	648536822	375717813	/nfs/dbraw/zinc/71/78/13/375717813.db2.gz	VZYJRQCRKRZPJQ-UHFFFAOYSA-N	0	0	179.223	0.761	10	30		ACEERN
C=CCCC(=O)N1CN(C)C(=O)[C@H]1C	648645528	375729204	/nfs/dbraw/zinc/72/92/04/375729204.db2.gz	MYMLWTCGVMKIRJ-MRVPVSSYSA-N	0	0	196.250	0.599	10	30		ACEERN
C=CCCC(=O)N1CN(C)C(=O)[C@@H]1C	648645529	375729528	/nfs/dbraw/zinc/72/95/28/375729528.db2.gz	MYMLWTCGVMKIRJ-QMMMGPOBSA-N	0	0	196.250	0.599	10	30		ACEERN
C=CCNC(=O)C1(OC)CC1	648713541	375734600	/nfs/dbraw/zinc/73/46/00/375734600.db2.gz	KOMFJSWQYBRJHY-UHFFFAOYSA-N	0	0	155.197	0.468	10	30		ACEERN
CC#CCNC(=O)C1(OC)CC1	648844417	375749570	/nfs/dbraw/zinc/74/95/70/375749570.db2.gz	DVPMZUVNJKPEAE-UHFFFAOYSA-N	0	0	167.208	0.305	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1(OC)CC1	648861114	375754807	/nfs/dbraw/zinc/75/48/07/375754807.db2.gz	LMDSTDIPZFTYIN-MRVPVSSYSA-N	0	0	199.250	0.219	10	30		ACEERN
CC#CCCNC(=O)C1(OC)CC1	648855347	375754076	/nfs/dbraw/zinc/75/40/76/375754076.db2.gz	LQPVBHFIBZHMDH-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1(OC)CC1	648861115	375755332	/nfs/dbraw/zinc/75/53/32/375755332.db2.gz	LMDSTDIPZFTYIN-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(C)CNC(=O)C1(OC)CC1	648866232	375757020	/nfs/dbraw/zinc/75/70/20/375757020.db2.gz	KECOBZXIARKFFY-UHFFFAOYSA-N	0	0	169.224	0.858	10	30		ACEERN
Nc1nnnn1N=Cc1ccccc1	17128745	409314573	/nfs/dbraw/zinc/31/45/73/409314573.db2.gz	RZJIJGAXFQVTRK-UHFFFAOYSA-N	0	0	188.194	0.138	10	30		ACEERN
C=CCCn1cncc(F)c1=O	651197954	409324768	/nfs/dbraw/zinc/32/47/68/409324768.db2.gz	GSGJCGUMEPTGIA-UHFFFAOYSA-N	0	0	168.171	0.959	10	30		ACEERN
C=CC[NH+](CC=C)CCOCC(=O)[O-]	652367240	409354817	/nfs/dbraw/zinc/35/48/17/409354817.db2.gz	ANNFZPAFTXSPDX-UHFFFAOYSA-N	0	0	199.250	0.762	10	30		ACEERN
C=C(C)CCNC(=O)Cn1ccnc1	652397575	409355362	/nfs/dbraw/zinc/35/53/62/409355362.db2.gz	FFRNWURMVJXDSS-UHFFFAOYSA-N	0	0	193.250	0.966	10	30		ACEERN
CCOC[C@H](C)NC(=O)CC#N	44727532	409359161	/nfs/dbraw/zinc/35/91/61/409359161.db2.gz	MDYKTRFFVJNJJN-ZETCQYMHSA-N	0	0	170.212	0.441	10	30		ACEERN
C=CCCC(=O)N[C@H]1C[C@@H](C(N)=O)C1	652796064	409359765	/nfs/dbraw/zinc/35/97/65/409359765.db2.gz	LWHSXJZAKCFIQL-OCAPTIKFSA-N	0	0	196.250	0.333	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@@H](C)O[C@H](C)C1	44808899	409360674	/nfs/dbraw/zinc/36/06/74/409360674.db2.gz	PFJQCHZJAHOJAE-DJLDLDEBSA-N	0	0	196.250	0.782	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)[C@@H]1CCCO1	44822915	409361526	/nfs/dbraw/zinc/36/15/26/409361526.db2.gz	DPDSRLZBAWLJHS-VGMNWLOBSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)C(=O)NCC[C@H]1CCCO1	44828027	409361885	/nfs/dbraw/zinc/36/18/85/409361885.db2.gz	NSOKRYPWPINACE-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
CN(CC#N)C[C@@H]1CCOC1	45060020	409362163	/nfs/dbraw/zinc/36/21/63/409362163.db2.gz	DFYVURWXYHPFKW-QMMMGPOBSA-N	0	0	154.213	0.478	10	30		ACEERN
CN(CC#N)C[C@H]1CCOC1	45060022	409362666	/nfs/dbraw/zinc/36/26/66/409362666.db2.gz	DFYVURWXYHPFKW-MRVPVSSYSA-N	0	0	154.213	0.478	10	30		ACEERN
CN(CC#N)CC(=O)N(C)C1CC1	45060008	409362687	/nfs/dbraw/zinc/36/26/87/409362687.db2.gz	CBHBNCNMYVYDRZ-UHFFFAOYSA-N	0	0	181.239	0.063	10	30		ACEERN
CN(CC#N)CCCC(=O)N(C)C	45060175	409362882	/nfs/dbraw/zinc/36/28/82/409362882.db2.gz	GHXZOBMSFSHLPJ-UHFFFAOYSA-N	0	0	183.255	0.310	10	30		ACEERN
CN(CC#N)CCn1cccn1	45060000	409363062	/nfs/dbraw/zinc/36/30/62/409363062.db2.gz	BNKGZTMTRVHZQQ-UHFFFAOYSA-N	0	0	164.212	0.338	10	30		ACEERN
CCC(C)(C)NC(=O)CN(C)CC#N	45059985	409363141	/nfs/dbraw/zinc/36/31/41/409363141.db2.gz	PTBWUIDOPWDKIA-UHFFFAOYSA-N	0	0	197.282	0.747	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)[C@@H]1CCCO1	44822917	409363448	/nfs/dbraw/zinc/36/34/48/409363448.db2.gz	DPDSRLZBAWLJHS-HLTSFMKQSA-N	0	0	196.250	0.830	10	30		ACEERN
C=CCNC(=O)CC(F)(F)CN	653056416	409363975	/nfs/dbraw/zinc/36/39/75/409363975.db2.gz	FOIMHVOPJOSAMV-UHFFFAOYSA-N	0	0	178.182	0.273	10	30		ACEERN
C=CCN(C)C(=O)CC(F)(F)CN	653138377	409365508	/nfs/dbraw/zinc/36/55/08/409365508.db2.gz	YQRIPQXYDSZRCZ-UHFFFAOYSA-N	0	0	192.209	0.615	10	30		ACEERN
C[C@@H](C#N)Sc1nnnn1C	47822356	409366219	/nfs/dbraw/zinc/36/62/19/409366219.db2.gz	HBYLQJMXWHVNHX-BYPYZUCNSA-N	0	0	169.213	0.214	10	30		ACEERN
C[C@H](C#N)Sc1nnnn1C	47822360	409366449	/nfs/dbraw/zinc/36/64/49/409366449.db2.gz	HBYLQJMXWHVNHX-SCSAIBSYSA-N	0	0	169.213	0.214	10	30		ACEERN
C[C@@H](C#N)Sc1nc[nH]n1	47822647	409366543	/nfs/dbraw/zinc/36/65/43/409366543.db2.gz	GIVBJUBKOJXUFF-BYPYZUCNSA-N	0	0	154.198	0.809	10	30		ACEERN
C[C@H](C#N)Sc1nc[nH]n1	47822651	409367107	/nfs/dbraw/zinc/36/71/07/409367107.db2.gz	GIVBJUBKOJXUFF-SCSAIBSYSA-N	0	0	154.198	0.809	10	30		ACEERN
C=C(C)CCNc1ncnn1C	653465458	409368119	/nfs/dbraw/zinc/36/81/19/409368119.db2.gz	BQUFUQSQABJPLE-UHFFFAOYSA-N	0	0	166.228	0.615	10	30		ACEERN
C[C@H](C#N)Sc1nncn1C	48103135	409368254	/nfs/dbraw/zinc/36/82/54/409368254.db2.gz	GIALLIHAUVZVJY-RXMQYKEDSA-N	0	0	168.225	0.819	10	30		ACEERN
C[C@@H](C#N)Sc1nncn1C	48103131	409369163	/nfs/dbraw/zinc/36/91/63/409369163.db2.gz	GIALLIHAUVZVJY-YFKPBYRVSA-N	0	0	168.225	0.819	10	30		ACEERN
CC(=O)CN(C)CCC#N	48013384	409369769	/nfs/dbraw/zinc/36/97/69/409369769.db2.gz	BNASISZIWXRKDX-UHFFFAOYSA-N	0	0	140.186	0.421	10	30		ACEERN
C=CCNC(=O)NCC1(COC)CC1	653477882	409371881	/nfs/dbraw/zinc/37/18/81/409371881.db2.gz	KNCONRUCENOWAM-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
Cc1ncc(CNC(=O)CC#N)s1	49534640	409372220	/nfs/dbraw/zinc/37/22/20/409372220.db2.gz	KXTIWDRLUHBMKU-UHFFFAOYSA-N	0	0	195.247	0.981	10	30		ACEERN
C=CCNC(=O)N(C[C@@H](C)O)C1CC1	653481349	409372310	/nfs/dbraw/zinc/37/23/10/409372310.db2.gz	FLGNJHLKHZZYSC-MRVPVSSYSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N(C[C@H](C)O)C1CC1	653481350	409372421	/nfs/dbraw/zinc/37/24/21/409372421.db2.gz	FLGNJHLKHZZYSC-QMMMGPOBSA-N	0	0	198.266	0.727	10	30		ACEERN
CC(=O)[C@](C)(O)CN1CC(C)(C#N)C1	653654365	409374122	/nfs/dbraw/zinc/37/41/22/409374122.db2.gz	MYNLVEDWJZSSRL-SNVBAGLBSA-N	0	0	196.250	0.172	10	30		ACEERN
CC[C@H](CC#N)NC[C@@](C)(O)C(C)=O	653756860	409376953	/nfs/dbraw/zinc/37/69/53/409376953.db2.gz	VPPBSRSFMVZXKE-NXEZZACHSA-N	0	0	198.266	0.608	10	30		ACEERN
CCN(CCC#N)CC(C)=O	50148533	409377315	/nfs/dbraw/zinc/37/73/15/409377315.db2.gz	FJVYCEVMCHLKER-UHFFFAOYSA-N	0	0	154.213	0.811	10	30		ACEERN
CC[C@@H](CC#N)NC[C@@](C)(O)C(C)=O	653756862	409378173	/nfs/dbraw/zinc/37/81/73/409378173.db2.gz	VPPBSRSFMVZXKE-VHSXEESVSA-N	0	0	198.266	0.608	10	30		ACEERN
CC[C@H](CC#N)NC[C@](C)(O)C(C)=O	653756863	409378355	/nfs/dbraw/zinc/37/83/55/409378355.db2.gz	VPPBSRSFMVZXKE-ZJUUUORDSA-N	0	0	198.266	0.608	10	30		ACEERN
CC[C@@H](CC#N)NC[C@](C)(O)C(C)=O	653756861	409378402	/nfs/dbraw/zinc/37/84/02/409378402.db2.gz	VPPBSRSFMVZXKE-UWVGGRQHSA-N	0	0	198.266	0.608	10	30		ACEERN
CC#CCN1CCn2nncc2C1	653793567	409378587	/nfs/dbraw/zinc/37/85/87/409378587.db2.gz	LWMIFEYBNFZOLK-UHFFFAOYSA-N	0	0	176.223	0.117	10	30		ACEERN
C=CCNC(=O)[C@@](C)(CC)CO	654370992	409387568	/nfs/dbraw/zinc/38/75/68/409387568.db2.gz	DOXVDLYBNPCRSV-VIFPVBQESA-N	0	0	171.240	0.697	10	30		ACEERN
C=CCNC(=O)[C@](C)(CC)CO	654370991	409387783	/nfs/dbraw/zinc/38/77/83/409387783.db2.gz	DOXVDLYBNPCRSV-SECBINFHSA-N	0	0	171.240	0.697	10	30		ACEERN
C=C(CC)CNC(=O)Cn1ccnc1	654375451	409389414	/nfs/dbraw/zinc/38/94/14/409389414.db2.gz	BVQPKZGQIOWZGH-UHFFFAOYSA-N	0	0	193.250	0.966	10	30		ACEERN
C=CCCC(=O)N(C)C[C@@H](C)O	54400541	409392128	/nfs/dbraw/zinc/39/21/28/409392128.db2.gz	GPHADPUYHAKYMG-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCN(CC=C)C(=O)COC	59014327	409395670	/nfs/dbraw/zinc/39/56/70/409395670.db2.gz	BAJGIMOYEZLNKC-UHFFFAOYSA-N	0	0	169.224	0.833	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@@H](C)NC(N)=O	654883531	409397380	/nfs/dbraw/zinc/39/73/80/409397380.db2.gz	DVTRBOWGNDXUBP-NKWVEPMBSA-N	0	0	199.254	0.124	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@H](C)NC(N)=O	654883533	409397392	/nfs/dbraw/zinc/39/73/92/409397392.db2.gz	DVTRBOWGNDXUBP-RQJHMYQMSA-N	0	0	199.254	0.124	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@@H](C)NC(N)=O	654883532	409397573	/nfs/dbraw/zinc/39/75/73/409397573.db2.gz	DVTRBOWGNDXUBP-RNFRBKRXSA-N	0	0	199.254	0.124	10	30		ACEERN
C=CCNC(=O)N1CC(C)(OCC)C1	654853165	409397729	/nfs/dbraw/zinc/39/77/29/409397729.db2.gz	DENLXOUYQSEYSC-UHFFFAOYSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCNC(=O)N1CC(OCC)C1	654853190	409398403	/nfs/dbraw/zinc/39/84/03/409398403.db2.gz	WZJQWZHUMVWHTQ-UHFFFAOYSA-N	0	0	184.239	0.603	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@H](C)NC(N)=O	654883530	409398500	/nfs/dbraw/zinc/39/85/00/409398500.db2.gz	DVTRBOWGNDXUBP-BQBZGAKWSA-N	0	0	199.254	0.124	10	30		ACEERN
CC#CCCNC(=O)[C@](C)(CC)CO	654987585	409399280	/nfs/dbraw/zinc/39/92/80/409399280.db2.gz	DKJJJQFABKNSSR-LLVKDONJSA-N	0	0	197.278	0.925	10	30		ACEERN
CC#CCNC(=O)[C@@](C)(CC)CO	654971547	409399444	/nfs/dbraw/zinc/39/94/44/409399444.db2.gz	BCAJZMLVJNBSNU-JTQLQIEISA-N	0	0	183.251	0.535	10	30		ACEERN
C=CCN(C)C(=O)CN1CC(C)(C)C1	655009203	409399555	/nfs/dbraw/zinc/39/95/55/409399555.db2.gz	MSTGNWLTHGZDMO-UHFFFAOYSA-N	0	0	196.294	0.973	10	30		ACEERN
CC#CCNC(=O)[C@](C)(CC)CO	654971548	409399649	/nfs/dbraw/zinc/39/96/49/409399649.db2.gz	BCAJZMLVJNBSNU-SNVBAGLBSA-N	0	0	183.251	0.535	10	30		ACEERN
C=C(C)CNC(=O)C[C@H](C)NC(N)=O	655009301	409399710	/nfs/dbraw/zinc/39/97/10/409399710.db2.gz	VFBCTGXNNPUFBT-ZETCQYMHSA-N	0	0	199.254	0.126	10	30		ACEERN
CC#CCCNC(=O)[C@@](C)(CC)CO	654987586	409399755	/nfs/dbraw/zinc/39/97/55/409399755.db2.gz	DKJJJQFABKNSSR-NSHDSACASA-N	0	0	197.278	0.925	10	30		ACEERN
C=CCN(C)C(=O)C[C@@H](C)NC(N)=O	655009305	409400053	/nfs/dbraw/zinc/40/00/53/409400053.db2.gz	VLGIGKBSFIYVPN-SSDOTTSWSA-N	0	0	199.254	0.078	10	30		ACEERN
CC#CCNC(=O)CN1CC(C)(C)C1	654971660	409400085	/nfs/dbraw/zinc/40/00/85/409400085.db2.gz	JLUPRDFVLGTNCO-UHFFFAOYSA-N	0	0	194.278	0.468	10	30		ACEERN
C=CCN(C)C(=O)C[C@H](C)NC(N)=O	655009306	409400276	/nfs/dbraw/zinc/40/02/76/409400276.db2.gz	VLGIGKBSFIYVPN-ZETCQYMHSA-N	0	0	199.254	0.078	10	30		ACEERN
CC1CC(C(=O)NCC#CCO)C1	655057320	409401250	/nfs/dbraw/zinc/40/12/50/409401250.db2.gz	LBBYSPQMUHFTPN-UHFFFAOYSA-N	0	0	181.235	0.144	10	30		ACEERN
O=C(NCC#CCO)C1(CCF)CC1	655057517	409401437	/nfs/dbraw/zinc/40/14/37/409401437.db2.gz	CPTNMOMPZDUGAZ-UHFFFAOYSA-N	0	0	199.225	0.238	10	30		ACEERN
O=C(CCC(F)F)NCC#CCO	655057324	409401652	/nfs/dbraw/zinc/40/16/52/409401652.db2.gz	LPNDEKSVABSRKZ-UHFFFAOYSA-N	0	0	191.177	0.144	10	30		ACEERN
C=C/C(C)=C/CC(=O)NCC#CCO	655057316	409401774	/nfs/dbraw/zinc/40/17/74/409401774.db2.gz	KOXXUOHHOSCZOV-UXBLZVDNSA-N	0	0	193.246	0.621	10	30		ACEERN
C=C/C(C)=C\CC(=O)NCC#CCO	655057315	409401965	/nfs/dbraw/zinc/40/19/65/409401965.db2.gz	KOXXUOHHOSCZOV-POHAHGRESA-N	0	0	193.246	0.621	10	30		ACEERN
CC#CCN(C)C(=O)[C@](C)(CC)CO	655116311	409403144	/nfs/dbraw/zinc/40/31/44/409403144.db2.gz	QFFWDFFIBBXHOX-LLVKDONJSA-N	0	0	197.278	0.877	10	30		ACEERN
CC#CCN(C)C(=O)[C@@](C)(CC)CO	655116312	409403208	/nfs/dbraw/zinc/40/32/08/409403208.db2.gz	QFFWDFFIBBXHOX-NSHDSACASA-N	0	0	197.278	0.877	10	30		ACEERN
C=CCCCCCNC(=O)CO	655246988	409405284	/nfs/dbraw/zinc/40/52/84/409405284.db2.gz	LBANDHJCBRNVJE-UHFFFAOYSA-N	0	0	171.240	0.841	10	30		ACEERN
C=CCCCCCNC(=O)CC(N)=O	655247021	409405290	/nfs/dbraw/zinc/40/52/90/409405290.db2.gz	RGFDOEBQBIKDNK-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
C=CCCCCCNS(N)(=O)=O	655634852	409412932	/nfs/dbraw/zinc/41/29/32/409412932.db2.gz	VFFDODLVFNWGSP-UHFFFAOYSA-N	0	0	192.284	0.526	10	30		ACEERN
C=CCNC(=O)Cn1ccnc1C	70162637	409419571	/nfs/dbraw/zinc/41/95/71/409419571.db2.gz	GZWGUIYMXVMWQB-UHFFFAOYSA-N	0	0	179.223	0.494	10	30		ACEERN
C=CCCCCCNC(=O)C(=O)NC	655908279	409420535	/nfs/dbraw/zinc/42/05/35/409420535.db2.gz	PDAMCMYMYGNSHI-UHFFFAOYSA-N	0	0	198.266	0.595	10	30		ACEERN
C=CCn1cc(C2(F)COC2)nn1	656445753	409430687	/nfs/dbraw/zinc/43/06/87/409430687.db2.gz	UPLQAWXFWKDLFR-UHFFFAOYSA-N	0	0	183.186	0.659	10	30		ACEERN
C=CCn1cc(Cn2cncn2)nn1	656445383	409431906	/nfs/dbraw/zinc/43/19/06/409431906.db2.gz	FGNARFZPVILQBD-UHFFFAOYSA-N	0	0	190.210	0.104	10	30		ACEERN
C=CCn1cc([C@H]2COCCN2)nn1	656445903	409431920	/nfs/dbraw/zinc/43/19/20/409431920.db2.gz	YFMPVJMSXSCRKG-SECBINFHSA-N	0	0	194.238	0.125	10	30		ACEERN
C=CCn1cc([C@@H]2COCCN2)nn1	656445904	409432015	/nfs/dbraw/zinc/43/20/15/409432015.db2.gz	YFMPVJMSXSCRKG-VIFPVBQESA-N	0	0	194.238	0.125	10	30		ACEERN
Cn1ccnc1NC(=O)CC#N	82275104	409437983	/nfs/dbraw/zinc/43/79/83/409437983.db2.gz	PDJSNEHRUZMVHL-UHFFFAOYSA-N	0	0	164.168	0.272	10	30		ACEERN
CCOCCN1CCO[C@@H](C#N)C1	82474155	409438885	/nfs/dbraw/zinc/43/88/85/409438885.db2.gz	CNSVCNKFLSMELB-VIFPVBQESA-N	0	0	184.239	0.247	10	30		ACEERN
CCOCCN1CCO[C@H](C#N)C1	82474154	409438904	/nfs/dbraw/zinc/43/89/04/409438904.db2.gz	CNSVCNKFLSMELB-SECBINFHSA-N	0	0	184.239	0.247	10	30		ACEERN
C=CCNC(=O)NC/C=C\CO	656542097	409441436	/nfs/dbraw/zinc/44/14/36/409441436.db2.gz	AEYCMXACILKPKH-ARJAWSKDSA-N	0	0	170.212	0.020	10	30		ACEERN
C=CCOCCCNC(N)=O	656550374	409441438	/nfs/dbraw/zinc/44/14/38/409441438.db2.gz	RFDMGXBYJMXTAR-UHFFFAOYSA-N	0	0	158.201	0.247	10	30		ACEERN
C=CCNC(=O)N[C@H](C)C1(CO)CC1	656543453	409441491	/nfs/dbraw/zinc/44/14/91/409441491.db2.gz	FFKSOJOSHFMHPD-MRVPVSSYSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCOCCCNC(=O)NCC	656549594	409441505	/nfs/dbraw/zinc/44/15/05/409441505.db2.gz	FQKXCJDYKSBQGL-UHFFFAOYSA-N	0	0	186.255	0.898	10	30		ACEERN
C=CCNC(=O)N[C@H](CO)C1CCC1	656540007	409441553	/nfs/dbraw/zinc/44/15/53/409441553.db2.gz	VUSVTJMXUHURQT-SECBINFHSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)N1CC(CCOC)C1	656540474	409441788	/nfs/dbraw/zinc/44/17/88/409441788.db2.gz	JRNLXDADDRHACX-UHFFFAOYSA-N	0	0	198.266	0.850	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C1(CO)CC1	656543454	409441825	/nfs/dbraw/zinc/44/18/25/409441825.db2.gz	FFKSOJOSHFMHPD-QMMMGPOBSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)NC/C=C/CO	656542102	409441828	/nfs/dbraw/zinc/44/18/28/409441828.db2.gz	AEYCMXACILKPKH-ONEGZZNKSA-N	0	0	170.212	0.020	10	30		ACEERN
C=CCNC(=O)N[C@@H](CO)C1CCC1	656540009	409441898	/nfs/dbraw/zinc/44/18/98/409441898.db2.gz	VUSVTJMXUHURQT-VIFPVBQESA-N	0	0	198.266	0.633	10	30		ACEERN
C[C@H]1SC(CC#N)=NC1=O	100206918	409442518	/nfs/dbraw/zinc/44/25/18/409442518.db2.gz	SSXZGUZIRXKDJZ-SCSAIBSYSA-N	0	0	154.194	0.960	10	30		ACEERN
C=CCNC(=O)N1CC[C@@]2(O)C[C@H]2C1	656551194	409442999	/nfs/dbraw/zinc/44/29/99/409442999.db2.gz	IGSFJFRJIRXBNH-WCBMZHEXSA-N	0	0	196.250	0.339	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H]1[C@@H](C)O	656554861	409443582	/nfs/dbraw/zinc/44/35/82/409443582.db2.gz	QWPIYRNMAHKZHP-RKDXNWHRSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@H]1[C@H](C)O	656554860	409443611	/nfs/dbraw/zinc/44/36/11/409443611.db2.gz	QWPIYRNMAHKZHP-DTWKUNHWSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCOCCCNC(=O)NC	656550619	409443840	/nfs/dbraw/zinc/44/38/40/409443840.db2.gz	VBTWANGYOACLSW-UHFFFAOYSA-N	0	0	172.228	0.508	10	30		ACEERN
CC(=O)C(C(C)=O)N1C(=O)CCC1=O	102777461	409449158	/nfs/dbraw/zinc/44/91/58/409449158.db2.gz	XGQPEXGJEVGBEM-WEVVVXLNSA-N	0	0	197.190	0.514	10	30		ACEERN
C=CCCN1C(=O)N[C@@H](CF)C1=O	656828812	409451704	/nfs/dbraw/zinc/45/17/04/409451704.db2.gz	CWKFYULDROBZJO-LURJTMIESA-N	0	0	186.186	0.452	10	30		ACEERN
C=CCCN1C(=O)N[C@H](CF)C1=O	656828817	409452315	/nfs/dbraw/zinc/45/23/15/409452315.db2.gz	CWKFYULDROBZJO-ZCFIWIBFSA-N	0	0	186.186	0.452	10	30		ACEERN
C=CCOCCCN1C(=O)CNC1=O	656842423	409452331	/nfs/dbraw/zinc/45/23/31/409452331.db2.gz	ZABPPPNSYYWHOX-UHFFFAOYSA-N	0	0	198.222	0.131	10	30		ACEERN
N#Cc1cc(Cl)cn1N	104676953	409454716	/nfs/dbraw/zinc/45/47/16/409454716.db2.gz	CRHVOFAHSRKZTR-UHFFFAOYSA-N	0	0	141.561	0.727	10	30		ACEERN
CC(NC(C)C)=C1C(=O)O[C@H](C)C1=O	105291517	409455794	/nfs/dbraw/zinc/45/57/94/409455794.db2.gz	FELDNEFDBZIOMG-QHRPWQPMSA-N	0	0	197.234	0.773	10	30		ACEERN
CC(NC(C)C)=C1C(=O)O[C@@H](C)C1=O	105291522	409455844	/nfs/dbraw/zinc/45/58/44/409455844.db2.gz	FELDNEFDBZIOMG-VQKCLUMFSA-N	0	0	197.234	0.773	10	30		ACEERN
C=CCOCCCNC(=O)N(C)C	657147601	409457142	/nfs/dbraw/zinc/45/71/42/409457142.db2.gz	BHSVQZBSLGWXPK-UHFFFAOYSA-N	0	0	186.255	0.850	10	30		ACEERN
C=CCOCCCNS(C)(=O)=O	657147643	409457172	/nfs/dbraw/zinc/45/71/72/409457172.db2.gz	CHFXYNXFSAYHQK-UHFFFAOYSA-N	0	0	193.268	0.128	10	30		ACEERN
C=CCOCCCNC(C)=O	657149517	409457948	/nfs/dbraw/zinc/45/79/48/409457948.db2.gz	MRZZZEILVIIJQD-UHFFFAOYSA-N	0	0	157.213	0.715	10	30		ACEERN
CC[C@@H]1OS(=O)(=O)C(C)=C1N	108806919	409461025	/nfs/dbraw/zinc/46/10/25/409461025.db2.gz	FFXZXLCCCIBDBC-YFKPBYRVSA-N	0	0	177.225	0.315	10	30		ACEERN
CC[C@H]1OS(=O)(=O)C(C)=C1N	108806916	409461284	/nfs/dbraw/zinc/46/12/84/409461284.db2.gz	FFXZXLCCCIBDBC-RXMQYKEDSA-N	0	0	177.225	0.315	10	30		ACEERN
CC#CCn1nc(C)oc1=O	657278493	409465876	/nfs/dbraw/zinc/46/58/76/409465876.db2.gz	FWGUXZOHSZYNHX-UHFFFAOYSA-N	0	0	152.153	0.168	10	30		ACEERN
C=CCOCCn1nc(C)oc1=O	657278732	409466250	/nfs/dbraw/zinc/46/62/50/409466250.db2.gz	FFCGHONBOVOUHN-UHFFFAOYSA-N	0	0	184.195	0.347	10	30		ACEERN
C=CCC[C@H](CO)[NH2+]Cc1cn[nH]c1	657485473	409478898	/nfs/dbraw/zinc/47/88/98/409478898.db2.gz	LSKUXDMOHFCRBJ-SNVBAGLBSA-N	0	0	195.266	0.826	10	30		ACEERN
C=CCC[C@@H](CO)[NH2+]Cc1cn[nH]c1	657485472	409479699	/nfs/dbraw/zinc/47/96/99/409479699.db2.gz	LSKUXDMOHFCRBJ-JTQLQIEISA-N	0	0	195.266	0.826	10	30		ACEERN
C=CCCn1cnccc1=O	131233816	409485928	/nfs/dbraw/zinc/48/59/28/409485928.db2.gz	CUHDLYSQVDKFIC-UHFFFAOYSA-N	0	0	150.181	0.819	10	30		ACEERN
C=CCN(C)C(=O)CCCCO	132185461	409489212	/nfs/dbraw/zinc/48/92/12/409489212.db2.gz	DMXPNMFHPCVPKY-UHFFFAOYSA-N	0	0	171.240	0.793	10	30		ACEERN
CC#CCN1CCC(=O)[C@H](C)C1	167966516	409504368	/nfs/dbraw/zinc/50/43/68/409504368.db2.gz	IAKHQHISYAJTNS-SECBINFHSA-N	0	0	165.236	0.921	10	30		ACEERN
CC(=O)O[C@@H]1C=C(C)C(=O)C1	167872189	409504659	/nfs/dbraw/zinc/50/46/59/409504659.db2.gz	JOYKVLUXIQFTMN-SSDOTTSWSA-N	0	0	154.165	0.837	10	30		ACEERN
CC#CCN1CCC(=O)[C@@H](C)C1	167966633	409504698	/nfs/dbraw/zinc/50/46/98/409504698.db2.gz	IAKHQHISYAJTNS-VIFPVBQESA-N	0	0	165.236	0.921	10	30		ACEERN
C#CCOC1CCOCC1	196388287	409506973	/nfs/dbraw/zinc/50/69/73/409506973.db2.gz	LEJNNXAVSLOWIS-UHFFFAOYSA-N	0	0	140.182	0.815	10	30		ACEERN
C#C[C@H]1OC(C)(C)O[C@@H]1C#C	196923921	409507475	/nfs/dbraw/zinc/50/74/75/409507475.db2.gz	YALCFYFPLXNAOZ-HTQZYQBOSA-N	0	0	150.177	0.773	10	30		ACEERN
C=CCOC(=O)N1CCC[C@@H]1O	196900723	409507496	/nfs/dbraw/zinc/50/74/96/409507496.db2.gz	LGHLVSNEZZWVOP-ZETCQYMHSA-N	0	0	171.196	0.723	10	30		ACEERN
C=CCOC(=O)N1CCC[C@H]1O	196900736	409507528	/nfs/dbraw/zinc/50/75/28/409507528.db2.gz	LGHLVSNEZZWVOP-SSDOTTSWSA-N	0	0	171.196	0.723	10	30		ACEERN
C[C@@]1(NCC#N)CCOC1	229457232	409522499	/nfs/dbraw/zinc/52/24/99/409522499.db2.gz	WTFBEUKWUMQIIL-SSDOTTSWSA-N	0	0	140.186	0.279	10	30		ACEERN
CC#CCNC(=O)[C@@H]1CC[C@H](C)O1	306182863	409544942	/nfs/dbraw/zinc/54/49/42/409544942.db2.gz	AJFQBIPWEVLJMZ-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
CC#CCNC(=O)C1(C(C)=O)CC1	306286615	409550313	/nfs/dbraw/zinc/55/03/13/409550313.db2.gz	DMOLTQWHFBTMHH-UHFFFAOYSA-N	0	0	179.219	0.495	10	30		ACEERN
C[C@H](C#N)NC(=O)CC(C)(C)O	306288128	409554428	/nfs/dbraw/zinc/55/44/28/409554428.db2.gz	LYMBPFXLYUVGGO-ZCFIWIBFSA-N	0	0	170.212	0.176	10	30		ACEERN
C=CCN1CCO[C@@H]2CCOC[C@H]21	306289702	409554959	/nfs/dbraw/zinc/55/49/59/409554959.db2.gz	OQVVAMDDWZFWCU-NXEZZACHSA-N	0	0	183.251	0.662	10	30		ACEERN
C=CCN1CCO[C@H]2CCOC[C@@H]21	306289703	409554994	/nfs/dbraw/zinc/55/49/94/409554994.db2.gz	OQVVAMDDWZFWCU-UWVGGRQHSA-N	0	0	183.251	0.662	10	30		ACEERN
C=CCN1CCO[C@@H]2CCOC[C@@H]21	306289704	409555620	/nfs/dbraw/zinc/55/56/20/409555620.db2.gz	OQVVAMDDWZFWCU-VHSXEESVSA-N	0	0	183.251	0.662	10	30		ACEERN
C=CCN1CCO[C@H]2CCOC[C@H]21	306289705	409556296	/nfs/dbraw/zinc/55/62/96/409556296.db2.gz	OQVVAMDDWZFWCU-ZJUUUORDSA-N	0	0	183.251	0.662	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)Cc1ncc[nH]1	660142502	409584412	/nfs/dbraw/zinc/58/44/12/409584412.db2.gz	GDGDOTGCCGWEDH-SECBINFHSA-N	0	0	195.266	0.779	10	30		ACEERN
C=C(C)[C@H](CO)N(C)Cc1ncc[nH]1	660142503	409584497	/nfs/dbraw/zinc/58/44/97/409584497.db2.gz	GDGDOTGCCGWEDH-VIFPVBQESA-N	0	0	195.266	0.779	10	30		ACEERN
CC#CCSc1nnnn1C	306750645	409587674	/nfs/dbraw/zinc/58/76/74/409587674.db2.gz	GUCHKEYDGHQIKX-UHFFFAOYSA-N	0	0	168.225	0.326	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cc(F)c[nH]1	306737269	409588290	/nfs/dbraw/zinc/58/82/90/409588290.db2.gz	YSDJTBCKLCERKN-YFKPBYRVSA-N	0	0	181.170	0.796	10	30		ACEERN
C=CCN(C)[C@H]1CON(CC)C1=O	660328856	409595483	/nfs/dbraw/zinc/59/54/83/409595483.db2.gz	QZSIRIDYVNFLKK-QMMMGPOBSA-N	0	0	184.239	0.267	10	30		ACEERN
C=CCN(C)[C@@H]1CON(CC)C1=O	660328855	409597358	/nfs/dbraw/zinc/59/73/58/409597358.db2.gz	QZSIRIDYVNFLKK-MRVPVSSYSA-N	0	0	184.239	0.267	10	30		ACEERN
C=CCCN(C)[C@H]1CON(CC)C1=O	660400318	409597695	/nfs/dbraw/zinc/59/76/95/409597695.db2.gz	LBUUBEQHVMYSTQ-VIFPVBQESA-N	0	0	198.266	0.657	10	30		ACEERN
C=CCCN(C)[C@@H]1CON(CC)C1=O	660400317	409597999	/nfs/dbraw/zinc/59/79/99/409597999.db2.gz	LBUUBEQHVMYSTQ-SECBINFHSA-N	0	0	198.266	0.657	10	30		ACEERN
C=CCNC(=O)N1C[C@H](O)CC[C@@H]1C	306857989	409598389	/nfs/dbraw/zinc/59/83/89/409598389.db2.gz	BOWIBTOIGONLRX-DTWKUNHWSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)CC[C@@H]1C	306857990	409598482	/nfs/dbraw/zinc/59/84/82/409598482.db2.gz	BOWIBTOIGONLRX-IUCAKERBSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1C[C@@H](O)CC[C@H]1C	306857988	409598781	/nfs/dbraw/zinc/59/87/81/409598781.db2.gz	BOWIBTOIGONLRX-BDAKNGLRSA-N	0	0	198.266	0.727	10	30		ACEERN
C=CCNC(=O)N1C[C@H](O)CC[C@H]1C	306857991	409599089	/nfs/dbraw/zinc/59/90/89/409599089.db2.gz	BOWIBTOIGONLRX-RKDXNWHRSA-N	0	0	198.266	0.727	10	30		ACEERN
CC#CCN(C)Cc1c[nH]cn1	307077147	409612166	/nfs/dbraw/zinc/61/21/66/409612166.db2.gz	GCPCSZGYMMYVDP-UHFFFAOYSA-N	0	0	163.224	0.865	10	30		ACEERN
CC#CCN(C)[C@@H]1CON(CC)C1=O	660646050	409612667	/nfs/dbraw/zinc/61/26/67/409612667.db2.gz	FAJOWMOYTVUQAB-SECBINFHSA-N	0	0	196.250	0.104	10	30		ACEERN
C=CCCNC(=O)NCC1(C)COC1	660650531	409612879	/nfs/dbraw/zinc/61/28/79/409612879.db2.gz	OARHBENDTCUEAM-UHFFFAOYSA-N	0	0	198.266	0.898	10	30		ACEERN
CC#CCN(C)[C@H]1CON(CC)C1=O	660646051	409613311	/nfs/dbraw/zinc/61/33/11/409613311.db2.gz	FAJOWMOYTVUQAB-VIFPVBQESA-N	0	0	196.250	0.104	10	30		ACEERN
CC#CCN(C)[C@@H]1CCN(CC)C1=O	660643632	409613445	/nfs/dbraw/zinc/61/34/45/409613445.db2.gz	BBNMWESSZDGICO-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
CC#CCN(C)[C@H]1CCN(CC)C1=O	660643631	409614344	/nfs/dbraw/zinc/61/43/44/409614344.db2.gz	BBNMWESSZDGICO-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)Cc1c[nH]cn1	661088161	409630806	/nfs/dbraw/zinc/63/08/06/409630806.db2.gz	FAMNXXBCFMPAOV-SNVBAGLBSA-N	0	0	195.266	0.779	10	30		ACEERN
C=C(C)[C@H](CO)N(C)Cc1c[nH]cn1	661088160	409631310	/nfs/dbraw/zinc/63/13/10/409631310.db2.gz	FAMNXXBCFMPAOV-JTQLQIEISA-N	0	0	195.266	0.779	10	30		ACEERN
C=CC[N@@H+]1CC[C@H](Cn2ccnn2)C1	661144650	409634367	/nfs/dbraw/zinc/63/43/67/409634367.db2.gz	MYHPMRAMJPRGMC-JTQLQIEISA-N	0	0	192.266	0.786	10	30		ACEERN
C=CC[N@@H+]1CC[C@@H](Cn2ccnn2)C1	661144651	409634973	/nfs/dbraw/zinc/63/49/73/409634973.db2.gz	MYHPMRAMJPRGMC-SNVBAGLBSA-N	0	0	192.266	0.786	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@@H]1CC12CC2	661337707	409636335	/nfs/dbraw/zinc/63/63/35/409636335.db2.gz	WMRLBJRFNIMTFI-HTQZYQBOSA-N	0	0	196.250	0.385	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@H]1CC[C@H]1C	661181615	409636357	/nfs/dbraw/zinc/63/63/57/409636357.db2.gz	YLGBIGDNPFAWOK-HLTSFMKQSA-N	0	0	198.266	0.631	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@H]1CC12CC2	661337717	409636454	/nfs/dbraw/zinc/63/64/54/409636454.db2.gz	WMRLBJRFNIMTFI-SFYZADRCSA-N	0	0	196.250	0.385	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@@H]1CC[C@@H]1C	661181613	409636858	/nfs/dbraw/zinc/63/68/58/409636858.db2.gz	YLGBIGDNPFAWOK-DJLDLDEBSA-N	0	0	198.266	0.631	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@H]1CC[C@@H]1C	661181618	409638717	/nfs/dbraw/zinc/63/87/17/409638717.db2.gz	YLGBIGDNPFAWOK-YIZRAAEISA-N	0	0	198.266	0.631	10	30		ACEERN
C=C[C@H](CO)NC(=O)N[C@@H]1CC[C@H]1C	661181617	409638800	/nfs/dbraw/zinc/63/88/00/409638800.db2.gz	YLGBIGDNPFAWOK-IWSPIJDZSA-N	0	0	198.266	0.631	10	30		ACEERN
CC#CCN1CC[C@@H](O)C(F)(F)C1	661399480	409640536	/nfs/dbraw/zinc/64/05/36/409640536.db2.gz	JHEZOFQZNHLLGH-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
C=CCN1CC[C@H](O)C(F)(F)C1	661394990	409640775	/nfs/dbraw/zinc/64/07/75/409640775.db2.gz	BKPOOBNVTBUKPB-ZETCQYMHSA-N	0	0	177.194	0.874	10	30		ACEERN
CC#CCN1CC[C@H](O)C(F)(F)C1	661399481	409641439	/nfs/dbraw/zinc/64/14/39/409641439.db2.gz	JHEZOFQZNHLLGH-QMMMGPOBSA-N	0	0	189.205	0.712	10	30		ACEERN
C=CCN1CC[C@@H](O)C(F)(F)C1	661394989	409642696	/nfs/dbraw/zinc/64/26/96/409642696.db2.gz	BKPOOBNVTBUKPB-SSDOTTSWSA-N	0	0	177.194	0.874	10	30		ACEERN
C=CCCNC(=O)N[C@H](CO)CC=C	661569976	409644832	/nfs/dbraw/zinc/64/48/32/409644832.db2.gz	GVBSHONNOXKWOB-VIFPVBQESA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCCNC(=O)N1CC[C@@H]1COC	661569884	409645174	/nfs/dbraw/zinc/64/51/74/409645174.db2.gz	VZDWXTSEUKHVOK-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCCNC(=O)N1CC(=O)N(C)C1	661570522	409645626	/nfs/dbraw/zinc/64/56/26/409645626.db2.gz	OLGCNVUVZCUSCD-UHFFFAOYSA-N	0	0	197.238	0.004	10	30		ACEERN
C=CCCNC(=O)N1CC(F)C1	661565006	409646084	/nfs/dbraw/zinc/64/60/84/409646084.db2.gz	HYILRHZMEOZVKE-UHFFFAOYSA-N	0	0	172.203	0.926	10	30		ACEERN
C=CCCNC(=O)N1CC[C@H]1COC	661569885	409646304	/nfs/dbraw/zinc/64/63/04/409646304.db2.gz	VZDWXTSEUKHVOK-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCCNC(=O)N[C@@H](CO)CC=C	661569974	409646465	/nfs/dbraw/zinc/64/64/65/409646465.db2.gz	GVBSHONNOXKWOB-SECBINFHSA-N	0	0	198.266	0.799	10	30		ACEERN
C=CCNC(=O)N[C@@H]1CCO[C@H]1C	307493479	409650661	/nfs/dbraw/zinc/65/06/61/409650661.db2.gz	AUSWIVWOYUPJGO-JGVFFNPUSA-N	0	0	184.239	0.649	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCO[C@@H]1C	307493485	409650861	/nfs/dbraw/zinc/65/08/61/409650861.db2.gz	AUSWIVWOYUPJGO-SFYZADRCSA-N	0	0	184.239	0.649	10	30		ACEERN
C=CCNC(=O)N1CCC[C@@](C)(O)C1	307611676	409659209	/nfs/dbraw/zinc/65/92/09/409659209.db2.gz	JBFFPOWPAHUBSZ-SNVBAGLBSA-N	0	0	198.266	0.729	10	30		ACEERN
C=CCNC(=O)N1CCC(O)CC1	307629640	409662776	/nfs/dbraw/zinc/66/27/76/409662776.db2.gz	XNQUDDHIIORGHF-UHFFFAOYSA-N	0	0	184.239	0.339	10	30		ACEERN
C=CCOCCCNC(=O)N1CCC1	661793528	409662908	/nfs/dbraw/zinc/66/29/08/409662908.db2.gz	ZVHFZPSQHYLEBB-UHFFFAOYSA-N	0	0	198.266	0.994	10	30		ACEERN
C=CCCCS(=O)(=O)NCC	307917643	409672432	/nfs/dbraw/zinc/67/24/32/409672432.db2.gz	CJQJLFVMAQETSP-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C=CCCC(=O)N[C@@H]1CCOC1	307957822	409675885	/nfs/dbraw/zinc/67/58/85/409675885.db2.gz	HOFMINNPNJEZLG-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
C=CCCCN(C)C(=O)[C@@H](C)O	308073550	409680905	/nfs/dbraw/zinc/68/09/05/409680905.db2.gz	BTKHUKSKSRRQEG-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=C1C[C@@H]2CC[C@H](C1)[N@@H+]2CC(N)=O	662082484	409689363	/nfs/dbraw/zinc/68/93/63/409689363.db2.gz	VOCCGXJRJPFIMM-DTORHVGOSA-N	0	0	180.251	0.655	10	30		ACEERN
C=C1C[C@@H]2CC[C@H](C1)[N@@H+]2CC(=O)NC	662082428	409690047	/nfs/dbraw/zinc/69/00/47/409690047.db2.gz	UTDAQEHKAPEMLD-AOOOYVTPSA-N	0	0	194.278	0.915	10	30		ACEERN
CC#CCN1CCc2nccnc2C1	662122297	409690259	/nfs/dbraw/zinc/69/02/59/409690259.db2.gz	YUOWQNSVDXCMSE-UHFFFAOYSA-N	0	0	187.246	0.858	10	30		ACEERN
C=C[C@H](CO)NCc1nc(C)c(C)o1	662165411	409695112	/nfs/dbraw/zinc/69/51/12/409695112.db2.gz	FJYQXLKXJJTRRJ-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C=C[C@H](CO)NCc1cc(C)ncn1	662168676	409696586	/nfs/dbraw/zinc/69/65/86/409696586.db2.gz	QGGOMMSYEQUSEQ-SECBINFHSA-N	0	0	193.250	0.422	10	30		ACEERN
C=C[C@H](CO)N[C@H](C)c1nnc(C)[nH]1	662168277	409696839	/nfs/dbraw/zinc/69/68/39/409696839.db2.gz	AARMLFZENQNSAT-HTRCEHHLSA-N	0	0	196.254	0.311	10	30		ACEERN
C=C[C@H](CO)N[C@@H](C)c1nnc(C)[nH]1	662168278	409698656	/nfs/dbraw/zinc/69/86/56/409698656.db2.gz	AARMLFZENQNSAT-POYBYMJQSA-N	0	0	196.254	0.311	10	30		ACEERN
C=C[C@H](CO)NCc1nc(C)oc1C	662168735	409698755	/nfs/dbraw/zinc/69/87/55/409698755.db2.gz	SAHNGENLMIFQGH-SECBINFHSA-N	0	0	196.250	0.928	10	30		ACEERN
C=C[C@H](CO)NCc1coc(C)n1	662168487	409699600	/nfs/dbraw/zinc/69/96/00/409699600.db2.gz	IOSQOCQSTVBKCF-MRVPVSSYSA-N	0	0	182.223	0.620	10	30		ACEERN
C=CC[N@H+]1C[C@@H]2COC[C@]2(C(=O)[O-])C1	662219479	409701220	/nfs/dbraw/zinc/70/12/20/409701220.db2.gz	YDHRMQGJMCNOPB-PSASIEDQSA-N	0	0	197.234	0.205	10	30		ACEERN
C=CCNC(=O)NC1(CCO)CC1	308288977	409707937	/nfs/dbraw/zinc/70/79/37/409707937.db2.gz	CUFUDEHFKKNXNK-UHFFFAOYSA-N	0	0	184.239	0.387	10	30		ACEERN
C=CCNC(=O)[C@H](N)C(F)(F)F	308369285	409713427	/nfs/dbraw/zinc/71/34/27/409713427.db2.gz	JVHNNZKYTOEPJI-BYPYZUCNSA-N	0	0	182.145	0.178	10	30		ACEERN
C=CCNC(=O)[C@@H](N)C(F)(F)F	308369286	409715844	/nfs/dbraw/zinc/71/58/44/409715844.db2.gz	JVHNNZKYTOEPJI-SCSAIBSYSA-N	0	0	182.145	0.178	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H]1COC	308397791	409718374	/nfs/dbraw/zinc/71/83/74/409718374.db2.gz	GENYJBLBZIPDCW-MRVPVSSYSA-N	0	0	184.239	0.603	10	30		ACEERN
C=CCNC(=O)N1CC[C@H]1COC	308397792	409718839	/nfs/dbraw/zinc/71/88/39/409718839.db2.gz	GENYJBLBZIPDCW-QMMMGPOBSA-N	0	0	184.239	0.603	10	30		ACEERN
C=CCN(CC=C)[C@H]1CCCNC1=O	662450309	409737550	/nfs/dbraw/zinc/73/75/50/409737550.db2.gz	VRRSNNCIVBNCDA-JTQLQIEISA-N	0	0	194.278	0.939	10	30		ACEERN
C=CCN(CC=C)[C@@H]1CCNC1=O	662450267	409737408	/nfs/dbraw/zinc/73/74/08/409737408.db2.gz	HYEYLMYOHCOZDE-SECBINFHSA-N	0	0	180.251	0.549	10	30		ACEERN
C=CCN(CC=C)[C@@H]1CCN(C)C1=O	662450259	409737778	/nfs/dbraw/zinc/73/77/78/409737778.db2.gz	CFIPAIJXDAGOBL-SNVBAGLBSA-N	0	0	194.278	0.891	10	30		ACEERN
C=CCN(CC=C)[C@H]1CCNC1=O	662450268	409737860	/nfs/dbraw/zinc/73/78/60/409737860.db2.gz	HYEYLMYOHCOZDE-VIFPVBQESA-N	0	0	180.251	0.549	10	30		ACEERN
C=CCN(CC=C)[C@H]1CCN(C)C1=O	662450258	409737921	/nfs/dbraw/zinc/73/79/21/409737921.db2.gz	CFIPAIJXDAGOBL-JTQLQIEISA-N	0	0	194.278	0.891	10	30		ACEERN
C=CCN(CC=C)[C@@H]1CCCNC1=O	662450310	409738276	/nfs/dbraw/zinc/73/82/76/409738276.db2.gz	VRRSNNCIVBNCDA-SNVBAGLBSA-N	0	0	194.278	0.939	10	30		ACEERN
C=CCCNC(=O)[C@H](N)C(F)(F)F	662627715	409748563	/nfs/dbraw/zinc/74/85/63/409748563.db2.gz	IXTOUEJSSIHOIG-YFKPBYRVSA-N	0	0	196.172	0.568	10	30		ACEERN
C=CCCNC(=O)[C@@H](N)C(F)(F)F	662627714	409748706	/nfs/dbraw/zinc/74/87/06/409748706.db2.gz	IXTOUEJSSIHOIG-RXMQYKEDSA-N	0	0	196.172	0.568	10	30		ACEERN
C=CCCNC(=O)CC(F)(F)CN	662628789	409750615	/nfs/dbraw/zinc/75/06/15/409750615.db2.gz	ULPHPGRMXAQCKY-UHFFFAOYSA-N	0	0	192.209	0.663	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](N)C(F)(F)F	308667755	409750733	/nfs/dbraw/zinc/75/07/33/409750733.db2.gz	UAONVPVQMBIQRR-RXMQYKEDSA-N	0	0	196.172	0.520	10	30		ACEERN
C=CCN(C)C(=O)[C@H](N)C(F)(F)F	308667757	409751050	/nfs/dbraw/zinc/75/10/50/409751050.db2.gz	UAONVPVQMBIQRR-YFKPBYRVSA-N	0	0	196.172	0.520	10	30		ACEERN
C=CCNC(=O)N1CCC2(COC2)C1	663235493	409772575	/nfs/dbraw/zinc/77/25/75/409772575.db2.gz	JLCYPQNFCXVTNA-UHFFFAOYSA-N	0	0	196.250	0.604	10	30		ACEERN
C=CCNC(=O)NC1CC(CO)C1	663242506	409774920	/nfs/dbraw/zinc/77/49/20/409774920.db2.gz	QTKQJJQWWUZLNT-UHFFFAOYSA-N	0	0	184.239	0.243	10	30		ACEERN
C=CCNC(=O)N[C@H]1CCC[C@H]1CO	312660860	409775110	/nfs/dbraw/zinc/77/51/10/409775110.db2.gz	HCEOUIQKZNJDOX-IUCAKERBSA-N	0	0	198.266	0.633	10	30		ACEERN
C=C(CC)CNC(=O)[C@@H]1CNC(=O)C1	313487471	409777913	/nfs/dbraw/zinc/77/79/13/409777913.db2.gz	DQMHUOAVJCKQQN-QMMMGPOBSA-N	0	0	196.250	0.205	10	30		ACEERN
C=C(CC)CNC(=O)[C@H]1CNC(=O)C1	313487469	409779384	/nfs/dbraw/zinc/77/93/84/409779384.db2.gz	DQMHUOAVJCKQQN-MRVPVSSYSA-N	0	0	196.250	0.205	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)C1CCC1	315638200	409781827	/nfs/dbraw/zinc/78/18/27/409781827.db2.gz	ZIKSWXRXDDTSKA-VIFPVBQESA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCNC(=O)NC[C@@H](O)C1CCC1	315638199	409782389	/nfs/dbraw/zinc/78/23/89/409782389.db2.gz	ZIKSWXRXDDTSKA-SECBINFHSA-N	0	0	198.266	0.633	10	30		ACEERN
C=CCC[C@@H]1NC(=O)N(CC)C1=O	316535435	409784419	/nfs/dbraw/zinc/78/44/19/409784419.db2.gz	WVBDMCZBFGZFQK-ZETCQYMHSA-N	0	0	182.223	0.893	10	30		ACEERN
C=CCC[C@H]1NC(=O)N(CC)C1=O	316535434	409784445	/nfs/dbraw/zinc/78/44/45/409784445.db2.gz	WVBDMCZBFGZFQK-SSDOTTSWSA-N	0	0	182.223	0.893	10	30		ACEERN
N#CCCCNC(=O)N1CCCO1	335630570	409792982	/nfs/dbraw/zinc/79/29/82/409792982.db2.gz	XYNOSWVPKBZMFR-UHFFFAOYSA-N	0	0	183.211	0.637	10	30		ACEERN
C=C1CCN(Cc2cn[nH]n2)CC1	336188820	409795084	/nfs/dbraw/zinc/79/50/84/409795084.db2.gz	DOMCYTFSCFFPCU-UHFFFAOYSA-N	0	0	178.239	0.957	10	30		ACEERN
COCC#CCn1ccc(C)nc1=O	663965247	409800050	/nfs/dbraw/zinc/80/00/50/409800050.db2.gz	BFLATGYKZWYWHH-UHFFFAOYSA-N	0	0	192.218	0.202	10	30		ACEERN
C=CCOCCn1c(=O)ccn1C	664048459	409809278	/nfs/dbraw/zinc/80/92/78/409809278.db2.gz	HULUSIIMFUHRFI-UHFFFAOYSA-N	0	0	182.223	0.389	10	30		ACEERN
C=CCCn1c(=O)ccn1C	664051089	409811867	/nfs/dbraw/zinc/81/18/67/409811867.db2.gz	ISPNCHBDNLFTGF-UHFFFAOYSA-N	0	0	152.197	0.763	10	30		ACEERN
C=CCCn1c(=O)c(C)cn(C)c1=O	664059997	409812014	/nfs/dbraw/zinc/81/20/14/409812014.db2.gz	HVMJAKJGULQSMQ-UHFFFAOYSA-N	0	0	194.234	0.432	10	30		ACEERN
C=CCn1c(=O)c(C)cn(C)c1=O	664059562	409812044	/nfs/dbraw/zinc/81/20/44/409812044.db2.gz	BTNOKHZNSILPEM-UHFFFAOYSA-N	0	0	180.207	0.041	10	30		ACEERN
C=C(C)Cn1c(=O)c(C)cn(C)c1=O	664059590	409812215	/nfs/dbraw/zinc/81/22/15/409812215.db2.gz	CMVZNSYDDSSKEI-UHFFFAOYSA-N	0	0	194.234	0.432	10	30		ACEERN
CC#CCn1c(=O)ccn1C	664052365	409812375	/nfs/dbraw/zinc/81/23/75/409812375.db2.gz	ZCCRZIMRAXRMNM-UHFFFAOYSA-N	0	0	150.181	0.210	10	30		ACEERN
COCC#CCOc1ccnnc1	664069558	409812803	/nfs/dbraw/zinc/81/28/03/409812803.db2.gz	SYMCBJPRWYJORV-UHFFFAOYSA-N	0	0	178.191	0.505	10	30		ACEERN
C=C(C)Cn1c(=O)ccn1C	664051903	409812820	/nfs/dbraw/zinc/81/28/20/409812820.db2.gz	UKTRMQXHCGQPPS-UHFFFAOYSA-N	0	0	152.197	0.763	10	30		ACEERN
CC#CCCn1c(=O)ccn1C	664052141	409812867	/nfs/dbraw/zinc/81/28/67/409812867.db2.gz	VGYVIBSJJCTDFR-UHFFFAOYSA-N	0	0	164.208	0.600	10	30		ACEERN
CC#CCOc1ccnnc1	664070051	409812999	/nfs/dbraw/zinc/81/29/99/409812999.db2.gz	XELLEQSXMJWKPI-UHFFFAOYSA-N	0	0	148.165	0.879	10	30		ACEERN
CC#CCN(C)CC(=O)N1CCC1	378868405	409813067	/nfs/dbraw/zinc/81/30/67/409813067.db2.gz	HNBHENXIYIAAAI-UHFFFAOYSA-N	0	0	180.251	0.174	10	30		ACEERN
CC#CCn1cc2c(n1)CCOC2	664050687	409813323	/nfs/dbraw/zinc/81/33/23/409813323.db2.gz	WWNAARVHXPHWQM-UHFFFAOYSA-N	0	0	176.219	0.979	10	30		ACEERN
COCC#CCn1cc(C)nn1	664083824	409815625	/nfs/dbraw/zinc/81/56/25/409815625.db2.gz	HHMCHKDBYNTLFB-UHFFFAOYSA-N	0	0	165.196	0.236	10	30		ACEERN
C=C(C)Cn1ncc(N(C)C)cc1=O	664089123	409817393	/nfs/dbraw/zinc/81/73/93/409817393.db2.gz	CRVRWOAZRIKIMD-UHFFFAOYSA-N	0	0	193.250	0.885	10	30		ACEERN
C=C(C)CCn1cc(CO)nn1	664087406	409818449	/nfs/dbraw/zinc/81/84/49/409818449.db2.gz	YBSYZJHGHYECNP-UHFFFAOYSA-N	0	0	167.212	0.737	10	30		ACEERN
COCC#CCn1cc(C2CC2)nn1	664121642	409820140	/nfs/dbraw/zinc/82/01/40/409820140.db2.gz	DXGZWSPBPUMFOZ-UHFFFAOYSA-N	0	0	191.234	0.805	10	30		ACEERN
C=CCC[N@@H+](CCC)CC(N)=O	379325231	409825165	/nfs/dbraw/zinc/82/51/65/409825165.db2.gz	BKZPGJJMWXCXMM-UHFFFAOYSA-N	0	0	170.256	0.760	10	30		ACEERN
C=CCCNC(=O)c1noc(CC)n1	664325550	409825634	/nfs/dbraw/zinc/82/56/34/409825634.db2.gz	OBLSHKWFPWSNDG-UHFFFAOYSA-N	0	0	195.222	0.938	10	30		ACEERN
C=CCOCCCN=c1nc[nH]n1C	664389151	409828687	/nfs/dbraw/zinc/82/86/87/409828687.db2.gz	WPXUHRWHZOBHIB-UHFFFAOYSA-N	0	0	196.254	0.242	10	30		ACEERN
C=CCCNC(=O)N[C@@H]1[C@H]2COC[C@H]21	664795728	409832013	/nfs/dbraw/zinc/83/20/13/409832013.db2.gz	ZHXDYRGQXRUQGV-BRPSZJMVSA-N	0	0	196.250	0.507	10	30		ACEERN
C=CCNC(=O)N(CCO)C1CC1	379359714	409833504	/nfs/dbraw/zinc/83/35/04/409833504.db2.gz	ZOTDMHBSCPWYHS-UHFFFAOYSA-N	0	0	184.239	0.339	10	30		ACEERN
C=C(C)C[C@@H](NC(C)=O)C(=O)NCC	665112540	409841163	/nfs/dbraw/zinc/84/11/63/409841163.db2.gz	BCLYOIQJBPPPJA-SECBINFHSA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCNC(=O)[C@H](OC)[C@@H]1CCOC1	665112174	409841440	/nfs/dbraw/zinc/84/14/40/409841440.db2.gz	FTFVNUWBKRMYIL-RKDXNWHRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCNC(=O)[C@@H](OC)[C@H]1CCOC1	665112173	409841449	/nfs/dbraw/zinc/84/14/49/409841449.db2.gz	FTFVNUWBKRMYIL-IUCAKERBSA-N	0	0	199.250	0.340	10	30		ACEERN
C=C(C)C[C@H](NC(C)=O)C(=O)NCC	665112541	409841527	/nfs/dbraw/zinc/84/15/27/409841527.db2.gz	BCLYOIQJBPPPJA-VIFPVBQESA-N	0	0	198.266	0.593	10	30		ACEERN
C=CCNC(=O)[C@H](OC)[C@H]1CCOC1	665112172	409841678	/nfs/dbraw/zinc/84/16/78/409841678.db2.gz	FTFVNUWBKRMYIL-DTWKUNHWSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCNC(=O)[C@@H](OC)[C@@H]1CCOC1	665112171	409842502	/nfs/dbraw/zinc/84/25/02/409842502.db2.gz	FTFVNUWBKRMYIL-BDAKNGLRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCNC(=O)C(C)(C)n1cccn1	665112996	409842660	/nfs/dbraw/zinc/84/26/60/409842660.db2.gz	POEIDZAKRNEBBC-UHFFFAOYSA-N	0	0	193.250	0.920	10	30		ACEERN
C=C[C@](C)(O)C(=O)NC1CC1	665123516	409843764	/nfs/dbraw/zinc/84/37/64/409843764.db2.gz	HYESZLPNDVAURL-QMMMGPOBSA-N	0	0	155.197	0.202	10	30		ACEERN
C=C[C@@](C)(O)C(=O)NC1CC1	665123515	409844708	/nfs/dbraw/zinc/84/47/08/409844708.db2.gz	HYESZLPNDVAURL-MRVPVSSYSA-N	0	0	155.197	0.202	10	30		ACEERN
C=CCCCNc1nc(C)nc(N)n1	379524710	409850502	/nfs/dbraw/zinc/85/05/02/409850502.db2.gz	NEYIDPMLPZFNQF-UHFFFAOYSA-N	0	0	193.254	0.562	10	30		ACEERN
C=CCN(C)Cc1noc(CN)n1	379576587	409852120	/nfs/dbraw/zinc/85/21/20/409852120.db2.gz	OIERYSLXNXYPEF-UHFFFAOYSA-N	0	0	182.227	0.146	10	30		ACEERN
CC#CCCN1CCO[C@@H]([C@@H](C)O)C1	665274965	409863767	/nfs/dbraw/zinc/86/37/67/409863767.db2.gz	VCJDISSXAHFRDM-GHMZBOCLSA-N	0	0	197.278	0.481	10	30		ACEERN
CC#CCCN1CCO[C@H]([C@@H](C)O)C1	665274966	409863854	/nfs/dbraw/zinc/86/38/54/409863854.db2.gz	VCJDISSXAHFRDM-MNOVXSKESA-N	0	0	197.278	0.481	10	30		ACEERN
CC#CCCN1CCO[C@@H]([C@H](C)O)C1	665274968	409865342	/nfs/dbraw/zinc/86/53/42/409865342.db2.gz	VCJDISSXAHFRDM-WDEREUQCSA-N	0	0	197.278	0.481	10	30		ACEERN
CC#CCCN1CCO[C@H]([C@H](C)O)C1	665274967	409865654	/nfs/dbraw/zinc/86/56/54/409865654.db2.gz	VCJDISSXAHFRDM-QWRGUYRKSA-N	0	0	197.278	0.481	10	30		ACEERN
C[C@@H]1CCC[C@H]1C(=O)NCC#CCO	665489685	409877716	/nfs/dbraw/zinc/87/77/16/409877716.db2.gz	ZIMQBAYLKHZSAY-NXEZZACHSA-N	0	0	195.262	0.535	10	30		ACEERN
CC(C)C[C@@H](C)C(=O)NCC#CCO	665489674	409878023	/nfs/dbraw/zinc/87/80/23/409878023.db2.gz	SGOBIJDUTIDRCP-SNVBAGLBSA-N	0	0	197.278	0.781	10	30		ACEERN
CC(C)[C@H]1C[C@H]1C(=O)NCC#CCO	665489655	409878109	/nfs/dbraw/zinc/87/81/09/409878109.db2.gz	FVAHFAXROHXPEE-NXEZZACHSA-N	0	0	195.262	0.390	10	30		ACEERN
C[C@H]1CCC[C@@H]1C(=O)NCC#CCO	665489686	409878177	/nfs/dbraw/zinc/87/81/77/409878177.db2.gz	ZIMQBAYLKHZSAY-UWVGGRQHSA-N	0	0	195.262	0.535	10	30		ACEERN
CC(C)C[C@H](C)C(=O)NCC#CCO	665489673	409878313	/nfs/dbraw/zinc/87/83/13/409878313.db2.gz	SGOBIJDUTIDRCP-JTQLQIEISA-N	0	0	197.278	0.781	10	30		ACEERN
C=C(C)C[C@@H](C)C(=O)NCC#CCO	665489664	409878651	/nfs/dbraw/zinc/87/86/51/409878651.db2.gz	LGMYSEPZYSEVCP-SNVBAGLBSA-N	0	0	195.262	0.701	10	30		ACEERN
CC[C@@H]1C[C@H]1C(=O)NCC#CCO	665489672	409878671	/nfs/dbraw/zinc/87/86/71/409878671.db2.gz	SBSTWYVQNOFXEC-RKDXNWHRSA-N	0	0	181.235	0.144	10	30		ACEERN
CC(C)[C@@H]1C[C@@H]1C(=O)NCC#CCO	665489656	409878689	/nfs/dbraw/zinc/87/86/89/409878689.db2.gz	FVAHFAXROHXPEE-UWVGGRQHSA-N	0	0	195.262	0.390	10	30		ACEERN
CC(C)[C@H]1C[C@@H]1C(=O)NCC#CCO	665489658	409878727	/nfs/dbraw/zinc/87/87/27/409878727.db2.gz	FVAHFAXROHXPEE-ZJUUUORDSA-N	0	0	195.262	0.390	10	30		ACEERN
CC(C)CCCC(=O)NCC#CCO	665489644	409878873	/nfs/dbraw/zinc/87/88/73/409878873.db2.gz	AHAVGBJQLMQQLH-UHFFFAOYSA-N	0	0	197.278	0.925	10	30		ACEERN
C[C@H]1CCC[C@H]1C(=O)NCC#CCO	665489687	409878979	/nfs/dbraw/zinc/87/89/79/409878979.db2.gz	ZIMQBAYLKHZSAY-VHSXEESVSA-N	0	0	195.262	0.535	10	30		ACEERN
CC(C)[C@@H]1C[C@H]1C(=O)NCC#CCO	665489657	409879181	/nfs/dbraw/zinc/87/91/81/409879181.db2.gz	FVAHFAXROHXPEE-VHSXEESVSA-N	0	0	195.262	0.390	10	30		ACEERN
C[C@@H]1CCC[C@@H]1C(=O)NCC#CCO	665489688	409879239	/nfs/dbraw/zinc/87/92/39/409879239.db2.gz	ZIMQBAYLKHZSAY-ZJUUUORDSA-N	0	0	195.262	0.535	10	30		ACEERN
C=C(C)C[C@H](C)C(=O)NCC#CCO	665489663	409879259	/nfs/dbraw/zinc/87/92/59/409879259.db2.gz	LGMYSEPZYSEVCP-JTQLQIEISA-N	0	0	195.262	0.701	10	30		ACEERN
COCC#CCN1CC[C@@H]1COC	382096237	409890896	/nfs/dbraw/zinc/89/08/96/409890896.db2.gz	DVVFORGUKJZTLK-SNVBAGLBSA-N	0	0	183.251	0.357	10	30		ACEERN
COCC#CCN1CC[C@H]1COC	382096236	409892155	/nfs/dbraw/zinc/89/21/55/409892155.db2.gz	DVVFORGUKJZTLK-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
C=CCCCN(C)C(=O)[C@H](C)O	388369032	409956113	/nfs/dbraw/zinc/95/61/13/409956113.db2.gz	BTKHUKSKSRRQEG-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCNC(=O)N(CCC)CCO	388579071	409958589	/nfs/dbraw/zinc/95/85/89/409958589.db2.gz	ASPZQCQUVVMCTP-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
C=CCCC(=O)N[C@@H](CC)C(N)=O	393583088	409986800	/nfs/dbraw/zinc/98/68/00/409986800.db2.gz	LKMRJCAUZKLJEQ-ZETCQYMHSA-N	0	0	184.239	0.333	10	30		ACEERN
C=CCCC(=O)N[C@H](CC)C(N)=O	393583087	409986884	/nfs/dbraw/zinc/98/68/84/409986884.db2.gz	LKMRJCAUZKLJEQ-SSDOTTSWSA-N	0	0	184.239	0.333	10	30		ACEERN
CC#CCN(C)CC(=O)N(C)CC	393539720	409987259	/nfs/dbraw/zinc/98/72/59/409987259.db2.gz	CZCXQJJHSIUBIC-UHFFFAOYSA-N	0	0	182.267	0.420	10	30		ACEERN
Cc1cn(C)nc1N[C@@H](C)CC#N	575478710	410060853	/nfs/dbraw/zinc/06/08/53/410060853.db2.gz	JXLSYMYFCGRVSD-QMMMGPOBSA-N	0	0	178.239	1.443	10	30		ACEERN
C#Cc1cc(C2CC2)nc(NC)n1	575451371	410054227	/nfs/dbraw/zinc/05/42/27/410054227.db2.gz	RUJGQHWYICNREG-UHFFFAOYSA-N	0	0	173.219	1.377	10	30		ACEERN
C=C1CCN(c2ccc(N)nn2)C1	575460889	410057158	/nfs/dbraw/zinc/05/71/58/410057158.db2.gz	HHNBVYWHEMQIDF-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C=C1CCN(c2nccc(N)n2)C1	575461121	410057561	/nfs/dbraw/zinc/05/75/61/410057561.db2.gz	DLUJTNFCRXFOAY-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
N#C[C@@H]1CCN(c2nc(N)ns2)C1	575462566	410057911	/nfs/dbraw/zinc/05/79/11/410057911.db2.gz	QKVMKMNCEUCORR-YFKPBYRVSA-N	0	0	195.251	0.470	10	30		ACEERN
N#C[C@H]1CCN(c2nc(N)ns2)C1	575462565	410058139	/nfs/dbraw/zinc/05/81/39/410058139.db2.gz	QKVMKMNCEUCORR-RXMQYKEDSA-N	0	0	195.251	0.470	10	30		ACEERN
CNNc1nc(Cl)c(C#N)s1	575470268	410059576	/nfs/dbraw/zinc/05/95/76/410059576.db2.gz	WQWHZMMVACXLPN-UHFFFAOYSA-N	0	0	188.643	1.214	10	30		ACEERN
Cc1cc(C#N)cnc1NCCO	575479746	410060592	/nfs/dbraw/zinc/06/05/92/410060592.db2.gz	VZPUKFGZLIIQLZ-UHFFFAOYSA-N	0	0	177.207	0.666	10	30		ACEERN
Cc1cn(C)nc1N[C@H](C)CC#N	575478709	410060602	/nfs/dbraw/zinc/06/06/02/410060602.db2.gz	JXLSYMYFCGRVSD-MRVPVSSYSA-N	0	0	178.239	1.443	10	30		ACEERN
CC[C@@H](C#N)Nc1nn(C)cc1C	575479761	410060753	/nfs/dbraw/zinc/06/07/53/410060753.db2.gz	PQZTTWWQBVBTHC-QMMMGPOBSA-N	0	0	178.239	1.443	10	30		ACEERN
C#CCCNc1nn(C)cc1C	575478696	410060768	/nfs/dbraw/zinc/06/07/68/410060768.db2.gz	JLMBPEOZWHNYGT-UHFFFAOYSA-N	0	0	163.224	1.164	10	30		ACEERN
CC#CCCNc1nn(C)cc1C	575479426	410060847	/nfs/dbraw/zinc/06/08/47/410060847.db2.gz	NLELODOEBLVCGP-UHFFFAOYSA-N	0	0	177.251	1.554	10	30		ACEERN
CC[C@H](C#N)Nc1nn(C)cc1C	575479760	410060857	/nfs/dbraw/zinc/06/08/57/410060857.db2.gz	PQZTTWWQBVBTHC-MRVPVSSYSA-N	0	0	178.239	1.443	10	30		ACEERN
C#CCNc1ncc(C#N)cc1C	575478934	410060864	/nfs/dbraw/zinc/06/08/64/410060864.db2.gz	ILEYGFSYZAZDHE-UHFFFAOYSA-N	0	0	171.203	1.307	10	30		ACEERN
C=CCNc1nn(C)cc1C	575480527	410061569	/nfs/dbraw/zinc/06/15/69/410061569.db2.gz	YINYWUZBUAGMLY-UHFFFAOYSA-N	0	0	151.213	1.326	10	30		ACEERN
Cc1cn(C)nc1NC[C@H](C)C#N	575480695	410061615	/nfs/dbraw/zinc/06/16/15/410061615.db2.gz	YWAHKGDNKHWOPC-SSDOTTSWSA-N	0	0	178.239	1.300	10	30		ACEERN
CC#CCNc1nn(C)cc1C	575480485	410061676	/nfs/dbraw/zinc/06/16/76/410061676.db2.gz	XSHNXKRFNQFEJP-UHFFFAOYSA-N	0	0	163.224	1.164	10	30		ACEERN
Cc1cn(C)nc1NCC#N	575480458	410061722	/nfs/dbraw/zinc/06/17/22/410061722.db2.gz	WRSCOLBVZAOBKZ-UHFFFAOYSA-N	0	0	150.185	0.664	10	30		ACEERN
Cc1cn(C)nc1NC[C@@H](C)C#N	575480696	410061750	/nfs/dbraw/zinc/06/17/50/410061750.db2.gz	YWAHKGDNKHWOPC-ZETCQYMHSA-N	0	0	178.239	1.300	10	30		ACEERN
Cc1cn(C)nc1NCCC#N	575480457	410061860	/nfs/dbraw/zinc/06/18/60/410061860.db2.gz	WRBZBBVCIUFIMD-UHFFFAOYSA-N	0	0	164.212	1.054	10	30		ACEERN
C#CCNc1nn(C)cc1C	575480453	410061901	/nfs/dbraw/zinc/06/19/01/410061901.db2.gz	WJMFCHMPZVXQBO-UHFFFAOYSA-N	0	0	149.197	0.774	10	30		ACEERN
C#Cc1nc(C)nc(NCC)n1	575492774	410068458	/nfs/dbraw/zinc/06/84/58/410068458.db2.gz	LMBYMJHRSOJNSH-UHFFFAOYSA-N	0	0	162.196	0.593	10	30		ACEERN
C#CC(C)(C)Nc1cncc(F)n1	575482002	410062960	/nfs/dbraw/zinc/06/29/60/410062960.db2.gz	ICMLTLNXUIRERS-UHFFFAOYSA-N	0	0	179.198	1.439	10	30		ACEERN
C#C[C@@H](C)Nc1cc(C)nc(F)n1	575489642	410067008	/nfs/dbraw/zinc/06/70/08/410067008.db2.gz	KZVOVWMZNQDOTB-ZCFIWIBFSA-N	0	0	179.198	1.358	10	30		ACEERN
C#C[C@H](C)Nc1cc(C)nc(F)n1	575489640	410067077	/nfs/dbraw/zinc/06/70/77/410067077.db2.gz	KZVOVWMZNQDOTB-LURJTMIESA-N	0	0	179.198	1.358	10	30		ACEERN
C#CCNc1cc(F)nc(F)n1	575490218	410067123	/nfs/dbraw/zinc/06/71/23/410067123.db2.gz	ZKOLRZZYMMGMQK-UHFFFAOYSA-N	0	0	169.134	0.800	10	30		ACEERN
CC#CCNc1cc(C)nc(F)n1	575489212	410067215	/nfs/dbraw/zinc/06/72/15/410067215.db2.gz	CCSJOLYNHROVFS-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
C#CCCNc1cc(F)nc(F)n1	575489665	410067253	/nfs/dbraw/zinc/06/72/53/410067253.db2.gz	LHCHYTQWNSCMDC-UHFFFAOYSA-N	0	0	183.161	1.190	10	30		ACEERN
C#CCNc1cc(C)nc(F)n1	575490118	410067401	/nfs/dbraw/zinc/06/74/01/410067401.db2.gz	XITRXRGBXBSSBW-UHFFFAOYSA-N	0	0	165.171	0.969	10	30		ACEERN
C=CCNc1cc(C)nc(F)n1	575489366	410067577	/nfs/dbraw/zinc/06/75/77/410067577.db2.gz	HUEJCDDPQROXMI-UHFFFAOYSA-N	0	0	167.187	1.522	10	30		ACEERN
C=CCNc1cc(F)nc(F)n1	575490013	410067642	/nfs/dbraw/zinc/06/76/42/410067642.db2.gz	RDDBARIQAVWJCV-UHFFFAOYSA-N	0	0	171.150	1.353	10	30		ACEERN
CC#CCNc1cc(F)nc(F)n1	575490151	410067648	/nfs/dbraw/zinc/06/76/48/410067648.db2.gz	YFHUNLPYKOSEOL-UHFFFAOYSA-N	0	0	183.161	1.190	10	30		ACEERN
C#CCCNc1cc(C)nc(F)n1	575490129	410067757	/nfs/dbraw/zinc/06/77/57/410067757.db2.gz	XRZQGPTUBHGRAE-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
C#C[C@@H](C)Nc1cc(F)nc(F)n1	575490174	410067771	/nfs/dbraw/zinc/06/77/71/410067771.db2.gz	YYGJNKUTPTYBAA-RXMQYKEDSA-N	0	0	183.161	1.188	10	30		ACEERN
C#C[C@H](C)Nc1cc(F)nc(F)n1	575490175	410067816	/nfs/dbraw/zinc/06/78/16/410067816.db2.gz	YYGJNKUTPTYBAA-YFKPBYRVSA-N	0	0	183.161	1.188	10	30		ACEERN
C#CCCNc1nc(F)ncc1C	575492490	410068357	/nfs/dbraw/zinc/06/83/57/410068357.db2.gz	IKSKGRVATXAPQG-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
C#Cc1nc(C)nc(NCCC)n1	575492723	410068365	/nfs/dbraw/zinc/06/83/65/410068365.db2.gz	KCFQQPBOQCASRT-UHFFFAOYSA-N	0	0	176.223	0.983	10	30		ACEERN
CC#CCNc1nc(F)ncc1C	575492376	410068384	/nfs/dbraw/zinc/06/83/84/410068384.db2.gz	DRMLAMAUDZSECU-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
C#CCNc1nc(F)ncc1C	575492422	410068420	/nfs/dbraw/zinc/06/84/20/410068420.db2.gz	GIJPDABUNABCLG-UHFFFAOYSA-N	0	0	165.171	0.969	10	30		ACEERN
C#CCCNc1nc(C)nc(Cl)n1	575492779	410068437	/nfs/dbraw/zinc/06/84/37/410068437.db2.gz	LRVGZHKLOSSJOM-UHFFFAOYSA-N	0	0	196.641	1.269	10	30		ACEERN
C=C(C)CNc1nc(F)ncc1N	575492545	410068462	/nfs/dbraw/zinc/06/84/62/410068462.db2.gz	DGMXCUSOTGKIOK-UHFFFAOYSA-N	0	0	182.202	1.186	10	30		ACEERN
C=CCNc1nc(F)ncc1C	575492340	410068594	/nfs/dbraw/zinc/06/85/94/410068594.db2.gz	CDFXIYNUVCMSKQ-UHFFFAOYSA-N	0	0	167.187	1.522	10	30		ACEERN
CC#CCNc1nc(C)nc(Cl)n1	575492377	410068672	/nfs/dbraw/zinc/06/86/72/410068672.db2.gz	DRZGZYWQEKWOGZ-UHFFFAOYSA-N	0	0	196.641	1.269	10	30		ACEERN
C#C[C@H](C)Nc1nc(F)ncc1C	575494297	410069781	/nfs/dbraw/zinc/06/97/81/410069781.db2.gz	WVTKFHDQNQMKNB-ZETCQYMHSA-N	0	0	179.198	1.358	10	30		ACEERN
C=C[C@H](O)Cc1csc(N)n1	575494731	410069852	/nfs/dbraw/zinc/06/98/52/410069852.db2.gz	ZHJNXHZJVYJRSG-LURJTMIESA-N	0	0	170.237	0.815	10	30		ACEERN
N#CC1(Cn2ccc(N)n2)CC1	575495748	410069878	/nfs/dbraw/zinc/06/98/78/410069878.db2.gz	AKFFOHDXAIGQEN-UHFFFAOYSA-N	0	0	162.196	0.769	10	30		ACEERN
C#C[C@@H](C)Nc1nc(F)ncc1C	575494296	410069890	/nfs/dbraw/zinc/06/98/90/410069890.db2.gz	WVTKFHDQNQMKNB-SSDOTTSWSA-N	0	0	179.198	1.358	10	30		ACEERN
C#C[C@@H](O)Cc1csc(N)n1	575493565	410069984	/nfs/dbraw/zinc/06/99/84/410069984.db2.gz	HZMKNSFSJGIDLB-ZCFIWIBFSA-N	0	0	168.221	0.262	10	30		ACEERN
C#CCNc1nc(C)nc(Cl)n1	575493120	410069994	/nfs/dbraw/zinc/06/99/94/410069994.db2.gz	PEUJSZJGXZDLOU-UHFFFAOYSA-N	0	0	182.614	0.879	10	30		ACEERN
C=C[C@H](C)Nc1nc(F)ncc1N	575493491	410070005	/nfs/dbraw/zinc/07/00/05/410070005.db2.gz	ONYNBYRUCUMXEM-YFKPBYRVSA-N	0	0	182.202	1.184	10	30		ACEERN
C#C[C@@H](C)Nc1nc(C)nc(Cl)n1	575494328	410070049	/nfs/dbraw/zinc/07/00/49/410070049.db2.gz	XUMQKEQVDJSFNB-RXMQYKEDSA-N	0	0	196.641	1.267	10	30		ACEERN
C#C[C@H](C)Nc1nc(C)nc(Cl)n1	575494332	410070129	/nfs/dbraw/zinc/07/01/29/410070129.db2.gz	XUMQKEQVDJSFNB-YFKPBYRVSA-N	0	0	196.641	1.267	10	30		ACEERN
Cc1cc(N)nn1CC1(C#N)CC1	575495924	410070171	/nfs/dbraw/zinc/07/01/71/410070171.db2.gz	FORYPEODYVFULJ-UHFFFAOYSA-N	0	0	176.223	1.078	10	30		ACEERN
C=C[C@@H](C)Nc1nc(F)ncc1N	575493483	410070191	/nfs/dbraw/zinc/07/01/91/410070191.db2.gz	ONYNBYRUCUMXEM-RXMQYKEDSA-N	0	0	182.202	1.184	10	30		ACEERN
C=C[C@@H](O)Cc1csc(N)n1	575494732	410070259	/nfs/dbraw/zinc/07/02/59/410070259.db2.gz	ZHJNXHZJVYJRSG-ZCFIWIBFSA-N	0	0	170.237	0.815	10	30		ACEERN
C#C[C@H](O)Cc1csc(N)n1	575493558	410070311	/nfs/dbraw/zinc/07/03/11/410070311.db2.gz	HZMKNSFSJGIDLB-LURJTMIESA-N	0	0	168.221	0.262	10	30		ACEERN
Cc1cn(CC2(C#N)CC2)nc1N	575495973	410070331	/nfs/dbraw/zinc/07/03/31/410070331.db2.gz	GXSYGCVVKLKEGE-UHFFFAOYSA-N	0	0	176.223	1.078	10	30		ACEERN
C=C1CN(c2ccc(N)nn2)C1	575508556	410077756	/nfs/dbraw/zinc/07/77/56/410077756.db2.gz	JAUIXPAMCIIEHT-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
Cn1ccc(NCC2(C#N)CC2)n1	575496407	410071278	/nfs/dbraw/zinc/07/12/78/410071278.db2.gz	MZENMFHJYOAYLI-UHFFFAOYSA-N	0	0	176.223	1.136	10	30		ACEERN
C=C(C)CNc1ncnc(F)c1N	575496428	410071286	/nfs/dbraw/zinc/07/12/86/410071286.db2.gz	KMYXPWWJRYKQOV-UHFFFAOYSA-N	0	0	182.202	1.186	10	30		ACEERN
C=C1CN(c2ccc(N)nc2)C1	575501194	410073433	/nfs/dbraw/zinc/07/34/33/410073433.db2.gz	KFQXGIWAJDSLDZ-UHFFFAOYSA-N	0	0	161.208	1.040	10	30		ACEERN
C=C1CN(C(=O)c2csc(N)n2)C1	575503325	410075514	/nfs/dbraw/zinc/07/55/14/410075514.db2.gz	LNIQSADKFVCKPD-UHFFFAOYSA-N	0	0	195.247	0.737	10	30		ACEERN
C=C1CN(c2ncc(F)c(N)n2)C1	575508570	410077787	/nfs/dbraw/zinc/07/77/87/410077787.db2.gz	JHMUTTRUHGVIRC-UHFFFAOYSA-N	0	0	180.186	0.574	10	30		ACEERN
C=C1CCN(c2ccnc(N)n2)C1	575508330	410078047	/nfs/dbraw/zinc/07/80/47/410078047.db2.gz	IGCPYWMSDSASML-UHFFFAOYSA-N	0	0	176.223	0.825	10	30		ACEERN
C#Cc1cc(CC)nc(NCC)n1	575519422	410082533	/nfs/dbraw/zinc/08/25/33/410082533.db2.gz	URCXLBNXXRBISG-UHFFFAOYSA-N	0	0	175.235	1.452	10	30		ACEERN
C#CC1(Oc2ccc(N)nn2)CC1	575512649	410079012	/nfs/dbraw/zinc/07/90/12/410079012.db2.gz	RWDLCTNXLFHJHG-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
C#CC1(Oc2ccnc(N)n2)CC1	575512198	410079056	/nfs/dbraw/zinc/07/90/56/410079056.db2.gz	HNHSVLAXGJWBNN-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
C=C1CN(c2nccc(N)n2)C1	575509891	410079159	/nfs/dbraw/zinc/07/91/59/410079159.db2.gz	QNWHMLZLYMVJST-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C#CC1(Oc2nccc(N)n2)CC1	575512967	410079486	/nfs/dbraw/zinc/07/94/86/410079486.db2.gz	YOJQPXJJQKAGJF-UHFFFAOYSA-N	0	0	175.191	0.603	10	30		ACEERN
C=C1CN(c2ccnc(N)n2)C1	575509847	410079550	/nfs/dbraw/zinc/07/95/50/410079550.db2.gz	QBLRWDFQOMKZLL-UHFFFAOYSA-N	0	0	162.196	0.435	10	30		ACEERN
C#CCNc1ccnc(F)n1	575517703	410080800	/nfs/dbraw/zinc/08/08/00/410080800.db2.gz	HRDLOGBBEVSGMN-UHFFFAOYSA-N	0	0	151.144	0.661	10	30		ACEERN
C=CCNc1ncnc(F)c1C	575516182	410080990	/nfs/dbraw/zinc/08/09/90/410080990.db2.gz	YLCHGBMJIQWWLN-UHFFFAOYSA-N	0	0	167.187	1.522	10	30		ACEERN
C#CC[C@H](C)Nc1ccnc(F)n1	575517758	410081164	/nfs/dbraw/zinc/08/11/64/410081164.db2.gz	ISRRIWRNZFODEW-ZETCQYMHSA-N	0	0	179.198	1.439	10	30		ACEERN
C#CCNc1ncnc(F)c1C	575515342	410081185	/nfs/dbraw/zinc/08/11/85/410081185.db2.gz	QFIILVCQVUGIRM-UHFFFAOYSA-N	0	0	165.171	0.969	10	30		ACEERN
C#CC[C@@H](C)Nc1ccnc(F)n1	575517756	410081233	/nfs/dbraw/zinc/08/12/33/410081233.db2.gz	ISRRIWRNZFODEW-SSDOTTSWSA-N	0	0	179.198	1.439	10	30		ACEERN
C#CCCNc1ncnc(F)c1C	575515839	410081287	/nfs/dbraw/zinc/08/12/87/410081287.db2.gz	UJZOBQFGCFJMEO-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
CC#CCNc1ncnc(F)c1C	575515947	410081431	/nfs/dbraw/zinc/08/14/31/410081431.db2.gz	VTXPKSHNJXKKBH-UHFFFAOYSA-N	0	0	179.198	1.359	10	30		ACEERN
C#C[C@@H](CC)Nc1ccnc(F)n1	575516971	410081437	/nfs/dbraw/zinc/08/14/37/410081437.db2.gz	BPPGAZGDEOUHQF-ZETCQYMHSA-N	0	0	179.198	1.439	10	30		ACEERN
C#C[C@H](CC)Nc1ccnc(F)n1	575516969	410081461	/nfs/dbraw/zinc/08/14/61/410081461.db2.gz	BPPGAZGDEOUHQF-SSDOTTSWSA-N	0	0	179.198	1.439	10	30		ACEERN
C#CCCNc1ccnc(F)n1	575518815	410082541	/nfs/dbraw/zinc/08/25/41/410082541.db2.gz	VIUJJAXHLFXALV-UHFFFAOYSA-N	0	0	165.171	1.051	10	30		ACEERN
C#Cc1cc(C2CC2)nc(N)n1	575519856	410082549	/nfs/dbraw/zinc/08/25/49/410082549.db2.gz	YCLLWIPBPMXPQP-UHFFFAOYSA-N	0	0	159.192	0.918	10	30		ACEERN
C#Cc1cc(C(C)C)nc(N)n1	575519651	410082624	/nfs/dbraw/zinc/08/26/24/410082624.db2.gz	QAVMXYGWQLYWKQ-UHFFFAOYSA-N	0	0	161.208	1.164	10	30		ACEERN
CC#CCNc1ccnc(F)n1	575519095	410082751	/nfs/dbraw/zinc/08/27/51/410082751.db2.gz	ZZXJTOPIIUZOIE-UHFFFAOYSA-N	0	0	165.171	1.051	10	30		ACEERN
C#Cc1cc(CC)nc(N)n1	575519497	410083142	/nfs/dbraw/zinc/08/31/42/410083142.db2.gz	YZDZKHBOBMQXEM-UHFFFAOYSA-N	0	0	147.181	0.603	10	30		ACEERN
C#C[C@H](C)Nc1ccnc(F)n1	575518736	410083152	/nfs/dbraw/zinc/08/31/52/410083152.db2.gz	SGDUXEUQXXIYQS-LURJTMIESA-N	0	0	165.171	1.049	10	30		ACEERN
CC#CCCNc1ccnc(F)n1	575518824	410083175	/nfs/dbraw/zinc/08/31/75/410083175.db2.gz	VYJHFOHXXRWMJW-UHFFFAOYSA-N	0	0	179.198	1.441	10	30		ACEERN
C=CCNc1ccnc(F)n1	575518347	410083432	/nfs/dbraw/zinc/08/34/32/410083432.db2.gz	NKVKLIZAEVYERI-UHFFFAOYSA-N	0	0	153.160	1.214	10	30		ACEERN
C#Cc1cc(CC)nc(NC)n1	575519157	410083533	/nfs/dbraw/zinc/08/35/33/410083533.db2.gz	CEWNNXXGXGFNQV-UHFFFAOYSA-N	0	0	161.208	1.062	10	30		ACEERN
C#C[C@@H](C)Nc1ccnc(F)n1	575518737	410083563	/nfs/dbraw/zinc/08/35/63/410083563.db2.gz	SGDUXEUQXXIYQS-ZCFIWIBFSA-N	0	0	165.171	1.049	10	30		ACEERN
CC1CN(c2snc(N)c2C#N)C1	575521680	410085796	/nfs/dbraw/zinc/08/57/96/410085796.db2.gz	FLJXMTRMFUKGPS-UHFFFAOYSA-N	0	0	194.263	1.053	10	30		ACEERN
CC#CC(=O)Nc1ccnc(N)c1	575526891	410087306	/nfs/dbraw/zinc/08/73/06/410087306.db2.gz	ZHAIFBQMFJTQRY-UHFFFAOYSA-N	0	0	175.191	0.626	10	30		ACEERN
C#CC(=O)Nc1ccnc(N)c1	575526260	410087187	/nfs/dbraw/zinc/08/71/87/410087187.db2.gz	RNBHZKZSSQDPQK-UHFFFAOYSA-N	0	0	161.164	0.236	10	30		ACEERN
C#CCC(=O)Nc1ccnc(N)c1	575525727	410087429	/nfs/dbraw/zinc/08/74/29/410087429.db2.gz	JVWSVMRXAMHQNY-UHFFFAOYSA-N	0	0	175.191	0.626	10	30		ACEERN
Cc1cn(C)nc1NC(=O)[C@H](C)S	575536113	410092731	/nfs/dbraw/zinc/09/27/31/410092731.db2.gz	SVIKBGACOXKBOA-LURJTMIESA-N	0	0	199.279	0.985	10	30		ACEERN
Cc1cn(C)nc1NC(=O)[C@@H](C)S	575536114	410092911	/nfs/dbraw/zinc/09/29/11/410092911.db2.gz	SVIKBGACOXKBOA-ZCFIWIBFSA-N	0	0	199.279	0.985	10	30		ACEERN
CC=CC(=O)c1c[nH]nc1N	575549645	410099245	/nfs/dbraw/zinc/09/92/45/410099245.db2.gz	LFPRJSQEHLGITL-NSCUHMNNSA-N	0	0	151.169	0.751	10	30		ACEERN
C=CCCn1ccc(N)n1	575557786	410101085	/nfs/dbraw/zinc/10/10/85/410101085.db2.gz	LSRQUZLDNIKIDL-UHFFFAOYSA-N	0	0	137.186	1.041	10	30		ACEERN
C=C(C)Cn1ccc(N)n1	575560483	410102566	/nfs/dbraw/zinc/10/25/66/410102566.db2.gz	TWHYZGMUTNQUOJ-UHFFFAOYSA-N	0	0	137.186	1.041	10	30		ACEERN
C#C[C@@H](n1cnc(N)n1)C(C)(C)C	575561728	410102927	/nfs/dbraw/zinc/10/29/27/410102927.db2.gz	UMNHSTIKTMEGHW-SSDOTTSWSA-N	0	0	178.239	1.081	10	30		ACEERN
C#C[C@H](n1cnc(N)n1)C(C)(C)C	575561729	410103379	/nfs/dbraw/zinc/10/33/79/410103379.db2.gz	UMNHSTIKTMEGHW-ZETCQYMHSA-N	0	0	178.239	1.081	10	30		ACEERN
N#CC1(C(=O)Nc2cc[nH]n2)CC1	575588228	410116656	/nfs/dbraw/zinc/11/66/56/410116656.db2.gz	FEKOHPYSCUVXPN-UHFFFAOYSA-N	0	0	176.179	0.652	10	30		ACEERN
COCC#CCc1cnc(N)s1	575590878	410117143	/nfs/dbraw/zinc/11/71/43/410117143.db2.gz	IDYCAUVNIOLJTQ-UHFFFAOYSA-N	0	0	182.248	0.918	10	30		ACEERN
C#C[C@@H](C)Nc1nccnc1CC	575594335	410119318	/nfs/dbraw/zinc/11/93/18/410119318.db2.gz	YZEIZKBMYFOION-MRVPVSSYSA-N	0	0	175.235	1.473	10	30		ACEERN
C#C[C@H](C)Nc1nccnc1CC	575594336	410119388	/nfs/dbraw/zinc/11/93/88/410119388.db2.gz	YZEIZKBMYFOION-QMMMGPOBSA-N	0	0	175.235	1.473	10	30		ACEERN
C=C[C@H](C)CS(N)(=O)=O	584631178	410124278	/nfs/dbraw/zinc/12/42/78/410124278.db2.gz	DOXWCBAACAYSGJ-YFKPBYRVSA-N	0	0	149.215	0.097	10	30		ACEERN
COc1cnccc1C#CCCO	584631271	410124326	/nfs/dbraw/zinc/12/43/26/410124326.db2.gz	JOSWWSCYKZNMDH-UHFFFAOYSA-N	0	0	177.203	0.824	10	30		ACEERN
C=C[C@@H](C)CS(N)(=O)=O	584631172	410124365	/nfs/dbraw/zinc/12/43/65/410124365.db2.gz	DOXWCBAACAYSGJ-RXMQYKEDSA-N	0	0	149.215	0.097	10	30		ACEERN
C[C@H](O)C#Cc1ccc(N)cn1	585144209	410125708	/nfs/dbraw/zinc/12/57/08/410125708.db2.gz	FMNYJHIPZYKOCW-ZETCQYMHSA-N	0	0	162.192	0.396	10	30		ACEERN
C#Cc1cnc(C#N)nc1	585144183	410125771	/nfs/dbraw/zinc/12/57/71/410125771.db2.gz	FXYLUBIMDJJKOR-UHFFFAOYSA-N	0	0	129.122	0.330	10	30		ACEERN
Nc1ccc(C#CCCO)nc1	585144195	410125814	/nfs/dbraw/zinc/12/58/14/410125814.db2.gz	FFRPZKXARZKXQQ-UHFFFAOYSA-N	0	0	162.192	0.398	10	30		ACEERN
C[C@@H](O)C#Cc1ccc(N)cn1	585144206	410125859	/nfs/dbraw/zinc/12/58/59/410125859.db2.gz	FMNYJHIPZYKOCW-SSDOTTSWSA-N	0	0	162.192	0.396	10	30		ACEERN
OCCC#Cc1ccc2nccn2n1	585144199	410125890	/nfs/dbraw/zinc/12/58/90/410125890.db2.gz	FHGAIRWIORZUFW-UHFFFAOYSA-N	0	0	187.202	0.463	10	30		ACEERN
C#Cc1nccc(N(C)C)n1	585144165	410125901	/nfs/dbraw/zinc/12/59/01/410125901.db2.gz	DVZGBDFOTNNLFZ-UHFFFAOYSA-N	0	0	147.181	0.524	10	30		ACEERN
C(#Cc1nncs1)Cn1ccnc1	585145493	410126955	/nfs/dbraw/zinc/12/69/55/410126955.db2.gz	XSTPVMNZGZLMND-UHFFFAOYSA-N	0	0	190.231	0.786	10	30		ACEERN
C#Cc1nnc(C)s1	585145495	410126965	/nfs/dbraw/zinc/12/69/65/410126965.db2.gz	XVOKQHFZVPVYSJ-UHFFFAOYSA-N	0	0	124.168	0.828	10	30		ACEERN
C[C@@H](F)CCNc1cc(C#N)cnn1	596243197	410130479	/nfs/dbraw/zinc/13/04/79/410130479.db2.gz	HXJOXABTXIGWEB-SSDOTTSWSA-N	0	0	194.213	1.508	10	30		ACEERN
N#CCNC1(CCO)CCCC1	595508063	410130983	/nfs/dbraw/zinc/13/09/83/410130983.db2.gz	GCGHGPLHKUVRQO-UHFFFAOYSA-N	0	0	168.240	0.795	10	30		ACEERN
C[C@H](F)CCNc1cc(C#N)cnn1	596243455	410131869	/nfs/dbraw/zinc/13/18/69/410131869.db2.gz	HXJOXABTXIGWEB-ZETCQYMHSA-N	0	0	194.213	1.508	10	30		ACEERN
C=C(C)CN(C)c1nc(C)nc(N)n1	631196128	410148970	/nfs/dbraw/zinc/14/89/70/410148970.db2.gz	IEIXGTFZEHLCDU-UHFFFAOYSA-N	0	0	193.254	0.775	10	30		ACEERN
C=CCCN(C)c1nc(C)nc(N)n1	631239596	410150059	/nfs/dbraw/zinc/15/00/59/410150059.db2.gz	WYDWOOBWEBCDTH-UHFFFAOYSA-N	0	0	193.254	0.775	10	30		ACEERN
C=CCNc1ncncc1C	641251666	410156127	/nfs/dbraw/zinc/15/61/27/410156127.db2.gz	CCLIPXWZUKBHOD-UHFFFAOYSA-N	0	0	149.197	1.383	10	30		ACEERN
CC#CCNc1ncncc1C	641467735	410157519	/nfs/dbraw/zinc/15/75/19/410157519.db2.gz	GOBFVJYHZQBBNQ-UHFFFAOYSA-N	0	0	161.208	1.220	10	30		ACEERN
CC#CC[C@@H](CO)Nc1cccnn1	645404892	410166050	/nfs/dbraw/zinc/16/60/50/410166050.db2.gz	RIEOIHFBMQQMMT-VIFPVBQESA-N	0	0	191.234	0.663	10	30		ACEERN
CC#CC[C@H](CO)Nc1cccnn1	645404891	410166060	/nfs/dbraw/zinc/16/60/60/410166060.db2.gz	RIEOIHFBMQQMMT-SECBINFHSA-N	0	0	191.234	0.663	10	30		ACEERN
C=CCCCN(C)C(=O)CO	648981111	410168809	/nfs/dbraw/zinc/16/88/09/410168809.db2.gz	SNNRYVIXIZINSP-UHFFFAOYSA-N	0	0	157.213	0.403	10	30		ACEERN
C=CCCC(=O)N1CC(C)(C(N)=O)C1	648953411	410169436	/nfs/dbraw/zinc/16/94/36/410169436.db2.gz	OAAWVLKBVMVFIK-UHFFFAOYSA-N	0	0	196.250	0.286	10	30		ACEERN
CC#CCN(C)C(=O)C1(OC)CC1	648915644	410170519	/nfs/dbraw/zinc/17/05/19/410170519.db2.gz	NGZAVHJVZRDHDC-UHFFFAOYSA-N	0	0	181.235	0.647	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H](O)C1CCC1	649169954	410173917	/nfs/dbraw/zinc/17/39/17/410173917.db2.gz	NPLQUIYPFGUKKK-APPZFPTMSA-N	0	0	183.251	0.838	10	30		ACEERN
CC#CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C	649183382	410175046	/nfs/dbraw/zinc/17/50/46/410175046.db2.gz	RQEKKDABIVUZHW-KXUCPTDWSA-N	0	0	195.262	0.533	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H](O)C1CCC1	649169957	410175082	/nfs/dbraw/zinc/17/50/82/410175082.db2.gz	NPLQUIYPFGUKKK-IONNQARKSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@H](O)CC	649169938	410175162	/nfs/dbraw/zinc/17/51/62/410175162.db2.gz	HGJMFGSIXFFZRW-HTQZYQBOSA-N	0	0	171.240	0.838	10	30		ACEERN
C=C[C@@H](C)NC(=O)C[C@@H](O)CC	649169940	410175372	/nfs/dbraw/zinc/17/53/72/410175372.db2.gz	HGJMFGSIXFFZRW-SFYZADRCSA-N	0	0	171.240	0.838	10	30		ACEERN
CC#CC[C@@H](CO)NC(=O)[C@H]1C[C@@H]1C	649183381	410175407	/nfs/dbraw/zinc/17/54/07/410175407.db2.gz	RQEKKDABIVUZHW-GUBZILKMSA-N	0	0	195.262	0.533	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@@H](O)CC	649169941	410175449	/nfs/dbraw/zinc/17/54/49/410175449.db2.gz	HGJMFGSIXFFZRW-YUMQZZPRSA-N	0	0	171.240	0.838	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H](O)C1CCC1	649169956	410175488	/nfs/dbraw/zinc/17/54/88/410175488.db2.gz	NPLQUIYPFGUKKK-CBAPKCEASA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@H](C)NC(=O)C[C@H](O)CC	649169939	410175529	/nfs/dbraw/zinc/17/55/29/410175529.db2.gz	HGJMFGSIXFFZRW-JGVFFNPUSA-N	0	0	171.240	0.838	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H](O)C1CCC1	649169959	410175551	/nfs/dbraw/zinc/17/55/51/410175551.db2.gz	NPLQUIYPFGUKKK-VXNVDRBHSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C(C)[C@@H](CO)N(C)Cc1cc[nH]n1	649310254	410187323	/nfs/dbraw/zinc/18/73/23/410187323.db2.gz	ZQDFQTJEAOIFRK-SNVBAGLBSA-N	0	0	195.266	0.779	10	30		ACEERN
C=C(C)[C@H](CO)N(C)Cc1cc[nH]n1	649310253	410187563	/nfs/dbraw/zinc/18/75/63/410187563.db2.gz	ZQDFQTJEAOIFRK-JTQLQIEISA-N	0	0	195.266	0.779	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)C1CCC1	649344143	410189514	/nfs/dbraw/zinc/18/95/14/410189514.db2.gz	ZQMJAMZUFXILGD-VIFPVBQESA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CCNC(=O)C[C@H](O)CC	649344102	410189751	/nfs/dbraw/zinc/18/97/51/410189751.db2.gz	GVCPMFCESIKSFL-MRVPVSSYSA-N	0	0	169.224	0.287	10	30		ACEERN
CC#CCCNC(=O)C1CC(C)(O)C1	649341427	410190004	/nfs/dbraw/zinc/19/00/04/410190004.db2.gz	QZPRMRYOVRJQRI-UHFFFAOYSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CCNC(=O)C[C@@H](O)CC	649344103	410190331	/nfs/dbraw/zinc/19/03/31/410190331.db2.gz	GVCPMFCESIKSFL-QMMMGPOBSA-N	0	0	169.224	0.287	10	30		ACEERN
CCN(CCC#N)C[C@@](C)(O)C(C)=O	649336999	410191118	/nfs/dbraw/zinc/19/11/18/410191118.db2.gz	AMJSKPTYVZKHTH-SNVBAGLBSA-N	0	0	198.266	0.562	10	30		ACEERN
CCN(CCC#N)C[C@](C)(O)C(C)=O	649336998	410191432	/nfs/dbraw/zinc/19/14/32/410191432.db2.gz	AMJSKPTYVZKHTH-JTQLQIEISA-N	0	0	198.266	0.562	10	30		ACEERN
CC#CCNC(=O)[C@H](O)C1CCC1	649344142	410191649	/nfs/dbraw/zinc/19/16/49/410191649.db2.gz	ZQMJAMZUFXILGD-SECBINFHSA-N	0	0	181.235	0.287	10	30		ACEERN
CC#CCCNC(=O)C[C@@H](O)CC	649415428	410195945	/nfs/dbraw/zinc/19/59/45/410195945.db2.gz	UWXLQICBECYOOQ-VIFPVBQESA-N	0	0	183.251	0.677	10	30		ACEERN
CC#CCCNC(=O)[C@H](O)C1CCC1	649415424	410196526	/nfs/dbraw/zinc/19/65/26/410196526.db2.gz	MKWNZVCMHVXKKX-SNVBAGLBSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CCCNC(=O)[C@@H](O)C1CCC1	649415423	410196646	/nfs/dbraw/zinc/19/66/46/410196646.db2.gz	MKWNZVCMHVXKKX-JTQLQIEISA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CCCNC(=O)C[C@H](O)CC	649415427	410197054	/nfs/dbraw/zinc/19/70/54/410197054.db2.gz	UWXLQICBECYOOQ-SECBINFHSA-N	0	0	183.251	0.677	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1Nc1cccnn1	649454553	410205421	/nfs/dbraw/zinc/20/54/21/410205421.db2.gz	SRVOKBMOHIBQLZ-BDAKNGLRSA-N	0	0	191.234	0.654	10	30		ACEERN
C=CCCCCn1cnn(C)c1=O	649534014	410211065	/nfs/dbraw/zinc/21/10/65/410211065.db2.gz	AHAVLUHJDTWGRR-UHFFFAOYSA-N	0	0	181.239	0.938	10	30		ACEERN
C=CCN(C)C(=O)C[C@@H](O)CC	649625422	410217106	/nfs/dbraw/zinc/21/71/06/410217106.db2.gz	IFCWEQGOEBDXNC-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)C1CCC1	649625440	410217138	/nfs/dbraw/zinc/21/71/38/410217138.db2.gz	MZPIRCDJYYBCKN-VIFPVBQESA-N	0	0	183.251	0.792	10	30		ACEERN
C=C(C)CNC(=O)[C@H](O)C1CCC1	649625479	410217595	/nfs/dbraw/zinc/21/75/95/410217595.db2.gz	NBRUBTUBEMKYHJ-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CCN(C)C(=O)[C@H](O)C1CCC1	649625439	410217752	/nfs/dbraw/zinc/21/77/52/410217752.db2.gz	MZPIRCDJYYBCKN-SECBINFHSA-N	0	0	183.251	0.792	10	30		ACEERN
C=CCN(C)C(=O)C[C@H](O)CC	649625421	410217834	/nfs/dbraw/zinc/21/78/34/410217834.db2.gz	IFCWEQGOEBDXNC-MRVPVSSYSA-N	0	0	171.240	0.792	10	30		ACEERN
C=C(C)CNC(=O)[C@@H](O)C1CCC1	649625480	410218236	/nfs/dbraw/zinc/21/82/36/410218236.db2.gz	NBRUBTUBEMKYHJ-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
C=C(C)CNC(=O)C[C@@H](O)CC	649625482	410218764	/nfs/dbraw/zinc/21/87/64/410218764.db2.gz	PCPQLSDGSXQVFM-QMMMGPOBSA-N	0	0	171.240	0.840	10	30		ACEERN
C=C(C)CNC(=O)C[C@H](O)CC	649625481	410219192	/nfs/dbraw/zinc/21/91/92/410219192.db2.gz	PCPQLSDGSXQVFM-MRVPVSSYSA-N	0	0	171.240	0.840	10	30		ACEERN
CC#CCN(C)Cc1cn[nH]n1	649655362	410222194	/nfs/dbraw/zinc/22/21/94/410222194.db2.gz	APXNNNOSRSHWEC-UHFFFAOYSA-N	0	0	164.212	0.260	10	30		ACEERN
COCC#CCN1CCOC[C@@H]1C	649739547	410234931	/nfs/dbraw/zinc/23/49/31/410234931.db2.gz	GEDMKQBHLCRDFF-JTQLQIEISA-N	0	0	183.251	0.357	10	30		ACEERN
CCC#C[C@@H](C)N1CCN(C)C(=O)C1	649778734	410236539	/nfs/dbraw/zinc/23/65/39/410236539.db2.gz	BUDJFPQOZFDQGA-SNVBAGLBSA-N	0	0	194.278	0.562	10	30		ACEERN
CCC#C[C@H](C)N1CCN(C)C(=O)C1	649778733	410237429	/nfs/dbraw/zinc/23/74/29/410237429.db2.gz	BUDJFPQOZFDQGA-JTQLQIEISA-N	0	0	194.278	0.562	10	30		ACEERN
C=CC(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@H]21	649883955	410244853	/nfs/dbraw/zinc/24/48/53/410244853.db2.gz	VJZFXWGFUPXXKG-BRPSZJMVSA-N	0	0	195.262	0.960	10	30		ACEERN
CCC#C[C@@H](C)[N@@H+]1C[C@@H](O)[C@H](OC)C1	650124514	410255582	/nfs/dbraw/zinc/25/55/82/410255582.db2.gz	BVROJEJJKFHWRI-GMTAPVOTSA-N	0	0	197.278	0.480	10	30		ACEERN
CCC#C[C@H](C)[N@@H+]1C[C@@H](O)[C@H](OC)C1	650124515	410257543	/nfs/dbraw/zinc/25/75/43/410257543.db2.gz	BVROJEJJKFHWRI-HBNTYKKESA-N	0	0	197.278	0.480	10	30		ACEERN
COCC#CC[N@H+]1C[C@@H](O)C[C@@H](C)C1	650330370	410262876	/nfs/dbraw/zinc/26/28/76/410262876.db2.gz	ATJHMIHCOGIJEQ-MNOVXSKESA-N	0	0	197.278	0.339	10	30		ACEERN
COCC#CC[N@@H+]1C[C@H](C)C[C@@H](O)C1	650330369	410262987	/nfs/dbraw/zinc/26/29/87/410262987.db2.gz	ATJHMIHCOGIJEQ-GHMZBOCLSA-N	0	0	197.278	0.339	10	30		ACEERN
COCC#CC[N@@H+]1C[C@@H](C)C[C@H](O)C1	650330371	410264598	/nfs/dbraw/zinc/26/45/98/410264598.db2.gz	ATJHMIHCOGIJEQ-QWRGUYRKSA-N	0	0	197.278	0.339	10	30		ACEERN
C=CCOCCn1nc(C)n(C)c1=O	650348591	410265911	/nfs/dbraw/zinc/26/59/11/410265911.db2.gz	VTQVWOPOJCJEHU-UHFFFAOYSA-N	0	0	197.238	0.093	10	30		ACEERN
C=CCCn1nc(C)n(C)c1=O	650347512	410266030	/nfs/dbraw/zinc/26/60/30/410266030.db2.gz	CVJSDZWQYFRJAT-UHFFFAOYSA-N	0	0	167.212	0.466	10	30		ACEERN
C=CCCCn1nc(C)n(C)c1=O	650347502	410266186	/nfs/dbraw/zinc/26/61/86/410266186.db2.gz	CNLHQCBQXQGOFU-UHFFFAOYSA-N	0	0	181.239	0.856	10	30		ACEERN
C=C(CC)Cn1nc(C)n(C)c1=O	650348626	410266530	/nfs/dbraw/zinc/26/65/30/410266530.db2.gz	XCPNLKQDSBYSKR-UHFFFAOYSA-N	0	0	181.239	0.856	10	30		ACEERN
COCC#CCOCc1n[nH]cc1C	650345861	410267563	/nfs/dbraw/zinc/26/75/63/410267563.db2.gz	DUAHLEMGPFIAJX-UHFFFAOYSA-N	0	0	194.234	0.885	10	30		ACEERN
C=C(C)CCn1nc(C)n(C)c1=O	650348320	410267556	/nfs/dbraw/zinc/26/75/56/410267556.db2.gz	IXIDEZARSSLUAK-UHFFFAOYSA-N	0	0	181.239	0.856	10	30		ACEERN
C=CCOCC(=O)N1CCOC[C@@H]1C	650577538	410273907	/nfs/dbraw/zinc/27/39/07/410273907.db2.gz	CFEVGIVVFYWVKW-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
CC#CCN(C)C(=O)C[C@@H](O)CC	650767819	410277834	/nfs/dbraw/zinc/27/78/34/410277834.db2.gz	SEIUGRPMYNVTAY-VIFPVBQESA-N	0	0	183.251	0.629	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H](O)C1CCC1	650767799	410278228	/nfs/dbraw/zinc/27/82/28/410278228.db2.gz	GQWLNXQGJQCACB-JTQLQIEISA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CCN(C)C(=O)C[C@H](O)CC	650767818	410279709	/nfs/dbraw/zinc/27/97/09/410279709.db2.gz	SEIUGRPMYNVTAY-SECBINFHSA-N	0	0	183.251	0.629	10	30		ACEERN
CC#CCN(C)C(=O)[C@H](O)C1CCC1	650767800	410279827	/nfs/dbraw/zinc/27/98/27/410279827.db2.gz	GQWLNXQGJQCACB-SNVBAGLBSA-N	0	0	195.262	0.629	10	30		ACEERN
C[C@H](C(=O)[O-])[N+](C)(C)C	13309796	717107755	/nfs/dbraw/zinc/10/77/55/717107755.db2.gz	CJKONRHMUGBAQI-RXMQYKEDSA-O	0	0	132.183	0.166	10	30		ACEERN
C[C@@H](C(=O)[O-])[N+](C)(C)C	13309794	717107869	/nfs/dbraw/zinc/10/78/69/717107869.db2.gz	CJKONRHMUGBAQI-YFKPBYRVSA-O	0	0	132.183	0.166	10	30		ACEERN
O=C([O-])C[N+]12CCC(CC1)CC2	169388904	717156513	/nfs/dbraw/zinc/15/65/13/717156513.db2.gz	BRMKMOFLPAVWDA-UHFFFAOYSA-O	0	0	170.232	0.702	10	30		ACEERN
C[N+](C)(C)[C@@H](CS)C(=O)[O-]	238485534	717161858	/nfs/dbraw/zinc/16/18/58/717161858.db2.gz	MEUNEBZJWDGHRR-YFKPBYRVSA-O	0	0	164.250	0.076	10	30	in-vitro	ACEERN
CN(CC#N)CN1CCOC1=S	307577198	629783030	/nfs/dbraw/zinc/78/30/30/629783030.db2.gz	LQDUQRQTLGEHCL-UHFFFAOYSA-N	0	0	185.252	0.016	10	30		ACEERN
C#CCCNC(=O)c1csc(=O)[nH]1	307758759	629813728	/nfs/dbraw/zinc/81/37/28/629813728.db2.gz	POSUZYMLFLXSCB-UHFFFAOYSA-N	0	0	196.231	0.190	10	30		ACEERN
CC(=NN[C@@H](C)CO)c1cn[nH]c1	308252833	629850305	/nfs/dbraw/zinc/85/03/05/629850305.db2.gz	ITHHIVCWFWIYSP-LURJTMIESA-N	0	0	182.227	0.104	10	30		ACEERN
C=C[C@H](C)OC(=O)[C@H](C)NC(C)=O	308172259	629994993	/nfs/dbraw/zinc/99/49/93/629994993.db2.gz	AIPDYGXTRZJAHF-BQBZGAKWSA-N	0	0	185.223	0.629	10	30		ACEERN
C=CC[C@H](CO)Nc1cncc(C)n1	388901105	538439056	/nfs/dbraw/zinc/43/90/56/538439056.db2.gz	VLPVYGUZKIUCSJ-SECBINFHSA-N	0	0	193.250	0.556	10	30		ACEERN
COC(=O)/C=C1/C[C@@H]1C#N	687677783	571909713	/nfs/dbraw/zinc/90/97/13/571909713.db2.gz	RAWQOGHNFXNSNC-CWVDAHFDSA-N	0	0	137.138	0.629	10	30		ACEERN
CCN(CC1CC1)C[C@H](C#N)NC	68948002	572012207	/nfs/dbraw/zinc/01/22/07/572012207.db2.gz	HNJYANAJOBBJMY-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
C=C(C)c1cnnn1CCOCCO	114230207	572012222	/nfs/dbraw/zinc/01/22/22/572012222.db2.gz	ZKHGBTNFXFLLBZ-UHFFFAOYSA-N	0	0	197.238	0.320	10	30		ACEERN
C[C@H](CC#N)N1CCCC[C@@H]1C(N)=O	42404960	572016624	/nfs/dbraw/zinc/01/66/24/572016624.db2.gz	WZWYWHTVAZEOAQ-RKDXNWHRSA-N	0	0	195.266	0.628	10	30		ACEERN
C/C=C\COCC=O	82131130	572016660	/nfs/dbraw/zinc/01/66/60/572016660.db2.gz	XMYMKKRXVHNGPK-IHWYPQMZSA-N	0	0	114.144	0.778	10	30		ACEERN
CC#CC(=O)N1C[C@@H]2CC[C@@H](O)[C@H]2C1	300348114	572164862	/nfs/dbraw/zinc/16/48/62/572164862.db2.gz	WHBXCLPNUZEVTP-LPEHRKFASA-N	0	0	193.246	0.239	10	30		ACEERN
C=C(C[NH2+][C@@H]1CCO[C@@H]1C)C(=O)[O-]	235600501	572043728	/nfs/dbraw/zinc/04/37/28/572043728.db2.gz	BSTJBKVODMTZKG-HTQZYQBOSA-N	0	0	185.223	0.394	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@@]1(C)CO1	34319739	572071354	/nfs/dbraw/zinc/07/13/54/572071354.db2.gz	MFBNDRWSSVJXSM-BIIVOSGPSA-N	0	0	142.198	0.958	10	30		ACEERN
N#CCC[C@@H](C#N)CNC=O	34307585	572071374	/nfs/dbraw/zinc/07/13/74/572071374.db2.gz	YHZKGEWYMFURIN-ZETCQYMHSA-N	0	0	151.169	0.176	10	30		ACEERN
CC(=O)N[C@@H]1C=CC(=O)C1	34478551	572086666	/nfs/dbraw/zinc/08/66/66/572086666.db2.gz	WTFQWBLHFAFSAO-ZCFIWIBFSA-N	0	0	139.154	0.020	10	30		ACEERN
COC(=O)[C@H](C#N)CCOC1CC1	711705707	572086688	/nfs/dbraw/zinc/08/66/88/572086688.db2.gz	VSTDTFXBTWEQOI-ZETCQYMHSA-N	0	0	183.207	0.868	10	30		ACEERN
C=C(C[NH2+]C[C@H]1CCO[C@H]1C)C(=O)[O-]	300372174	572143774	/nfs/dbraw/zinc/14/37/74/572143774.db2.gz	FWUZPBXXRMOISS-DTWKUNHWSA-N	0	0	199.250	0.642	10	30		ACEERN
O=CCNOC(=O)Cc1ccccc1	238615602	572879713	/nfs/dbraw/zinc/87/97/13/572879713.db2.gz	BVQUMERYIHLAJT-UHFFFAOYSA-N	0	0	193.202	0.476	10	30		ACEERN
C[C@@H](C=O)C[C@@H]1C(=O)C2CCN1CC2	75598174	572879726	/nfs/dbraw/zinc/87/97/26/572879726.db2.gz	OHJWKZZZBZXABF-PSASIEDQSA-N	0	0	195.262	0.875	10	30		ACEERN
C=CCC(=O)NCC1(O)CCCC1	83467738	572223929	/nfs/dbraw/zinc/22/39/29/572223929.db2.gz	OEBXFUCOVVYRFA-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
CCSC[C@@H](C#N)NC	45333430	572528762	/nfs/dbraw/zinc/52/87/62/572528762.db2.gz	BEVBSOZJQSWXLR-ZCFIWIBFSA-N	0	0	144.243	0.851	10	30		ACEERN
C#CCC[C@H](NN)c1cn(C)cn1	236097210	572628388	/nfs/dbraw/zinc/62/83/88/572628388.db2.gz	XEQMANZLBLKJIV-QMMMGPOBSA-N	0	0	178.239	0.338	10	30		ACEERN
C#CC#C[C@@H](O)CCC=C	307663714	572678201	/nfs/dbraw/zinc/67/82/01/572678201.db2.gz	IZKRTMCSDAKXSB-SECBINFHSA-N	0	0	134.178	0.950	10	30		ACEERN
CO[C@H]1CCN(C(=O)[C@@H](C)S)C1	234789647	572678203	/nfs/dbraw/zinc/67/82/03/572678203.db2.gz	PZJQTOBRXYILRE-RQJHMYQMSA-N	0	0	189.280	0.552	10	30		ACEERN
COc1nc(C)c(OC)c(CC#N)n1	214715835	572678212	/nfs/dbraw/zinc/67/82/12/572678212.db2.gz	RZRJJUPPQHRBMH-UHFFFAOYSA-N	0	0	193.206	0.868	10	30		ACEERN
C[C@@H](CO)CS[C@H](C)/C(N)=N/O	85139172	572678227	/nfs/dbraw/zinc/67/82/27/572678227.db2.gz	UGULHVBJVMSBQG-NTSWFWBYSA-N	0	0	192.284	0.483	10	30		ACEERN
C=CCONC(=O)C=C(C)N	307675544	572678245	/nfs/dbraw/zinc/67/82/45/572678245.db2.gz	DOAIEBXYQXSDDI-AATRIKPKSA-N	0	0	156.185	0.083	10	30		ACEERN
C=CCO[C@H](C)C(=O)OCC#N	307943993	572811369	/nfs/dbraw/zinc/81/13/69/572811369.db2.gz	GIKMHRVYZQRFQT-SSDOTTSWSA-N	0	0	169.180	0.644	10	30		ACEERN
C[C@@H](C#N)CN(C)CC[S@@](C)=O	307944789	572811379	/nfs/dbraw/zinc/81/13/79/572811379.db2.gz	HLJXIJRVOHMJLE-QPUJVOFHSA-N	0	0	188.296	0.456	10	30		ACEERN
C#CCSc1nc2ncccn2n1	306980071	572830470	/nfs/dbraw/zinc/83/04/70/572830470.db2.gz	FESQLISMNIFDHY-UHFFFAOYSA-N	0	0	190.231	0.850	10	30		ACEERN
C=CCCCO[C@@H](C)C(N)=O	85867629	572830489	/nfs/dbraw/zinc/83/04/89/572830489.db2.gz	GWAFBJDBHOEDNA-ZETCQYMHSA-N	0	0	157.213	0.843	10	30		ACEERN
COC(C[C@](C)(O)CC#N)OC	85879658	572830506	/nfs/dbraw/zinc/83/05/06/572830506.db2.gz	XLGWVAKTZMKHRO-MRVPVSSYSA-N	0	0	173.212	0.660	10	30		ACEERN
CN1N=CN(C(C)(C)C#N)N(C)C1=O	75598008	572878960	/nfs/dbraw/zinc/87/89/60/572878960.db2.gz	DISITWPZXMXBHI-UHFFFAOYSA-N	0	0	195.226	0.446	10	30		ACEERN
CCC[S@@](=O)c1cncc(C#N)n1	75598046	572878964	/nfs/dbraw/zinc/87/89/64/572878964.db2.gz	DBWQQZKWFFKUHS-ZDUSSCGKSA-N	0	0	195.247	0.866	10	30		ACEERN
C[C@H](CC#N)N(C)Cc1cn[nH]n1	308162258	572878992	/nfs/dbraw/zinc/87/89/92/572878992.db2.gz	VSGPCGBYYMRZQI-SSDOTTSWSA-N	0	0	179.227	0.539	10	30		ACEERN
C/C=C/C(=O)OC[C@H](C)C=O	75542498	572879006	/nfs/dbraw/zinc/87/90/06/572879006.db2.gz	JSLZVCULQMZVMF-KGGZQZJCSA-N	0	0	156.181	0.941	10	30		ACEERN
CN(CCC#N)c1nccn1C	50605421	572916060	/nfs/dbraw/zinc/91/60/60/572916060.db2.gz	MKLFGJSULUDEQQ-UHFFFAOYSA-N	0	0	164.212	0.770	10	30		ACEERN
C[N@H+](CC=NO)[C@H]1CCCC[C@@H]1O	714615403	572946319	/nfs/dbraw/zinc/94/63/19/572946319.db2.gz	HGSKARIVIOIAJI-IUCAKERBSA-N	0	0	186.255	0.682	10	30		ACEERN
C[C@H](C#N)N(C)C(=O)c1cn(C)cn1	235425919	572946462	/nfs/dbraw/zinc/94/64/62/572946462.db2.gz	ILBPQYDZEWRIJK-SSDOTTSWSA-N	0	0	192.222	0.404	10	30		ACEERN
COCc1nc(C#N)nc2[nH]ccc12	259302119	572996286	/nfs/dbraw/zinc/99/62/86/572996286.db2.gz	IPJAQVXQNGUOGA-UHFFFAOYSA-N	0	0	188.190	0.976	10	30		ACEERN
C#C[C@@H](COC)NC(=O)C(C)(F)F	308217808	572996311	/nfs/dbraw/zinc/99/63/11/572996311.db2.gz	AWYQUHVDZUUROE-LURJTMIESA-N	0	0	191.177	0.406	10	30		ACEERN
CO[C@]1(CC=O)CCCOC1	258470638	572996340	/nfs/dbraw/zinc/99/63/40/572996340.db2.gz	IHMKLYJZXAIILE-QMMMGPOBSA-N	0	0	158.197	0.771	10	30		ACEERN
C[C@@H](CO)COC(=O)C(C)(C)C#N	308256614	573100757	/nfs/dbraw/zinc/10/07/57/573100757.db2.gz	LAZSWNJXDVUWIB-ZETCQYMHSA-N	0	0	185.223	0.708	10	30		ACEERN
C=CCCN1CCN(C)C[C@H]1C#N	690115633	573011520	/nfs/dbraw/zinc/01/15/20/573011520.db2.gz	PSJXUIIFRFTXOQ-SNVBAGLBSA-N	0	0	179.267	0.702	10	30		ACEERN
COc1cccc(N[C@H](S)NN)c1	104559882	573011538	/nfs/dbraw/zinc/01/15/38/573011538.db2.gz	DRINGBNOPJFJDB-QMMMGPOBSA-N	0	0	199.279	0.784	10	30		ACEERN
CC[C@@H](CO)NC(=O)C[C@H](C)C#N	308222369	573011594	/nfs/dbraw/zinc/01/15/94/573011594.db2.gz	LVXXXJJJNLNXBR-YUMQZZPRSA-N	0	0	184.239	0.423	10	30		ACEERN
C=C([C@H](C)OCOC)[C@@H]1O[C@@H]1CO	308222097	573011665	/nfs/dbraw/zinc/01/16/65/573011665.db2.gz	OTKIPTNMOYAVLJ-YIZRAAEISA-N	0	0	188.223	0.311	10	30		ACEERN
CC1=C[C@H](CC=O)OC1=O	238253361	573011677	/nfs/dbraw/zinc/01/16/77/573011677.db2.gz	IAKWBVLXOSMTDD-LURJTMIESA-N	0	0	140.138	0.447	10	30		ACEERN
C=C(C)C(=O)N1CCC[C@@H]1O	141897195	573016299	/nfs/dbraw/zinc/01/62/99/573016299.db2.gz	VKRPYLCSAIGTST-ZETCQYMHSA-N	0	0	155.197	0.503	10	30		ACEERN
CCO/C=C/C#CCO	238271542	573085525	/nfs/dbraw/zinc/08/55/25/573085525.db2.gz	AOHMFYIPDUOPTQ-FNORWQNLSA-N	0	0	126.155	0.532	10	30		ACEERN
CCO/C=C/C#CC#CCO	238271495	573085547	/nfs/dbraw/zinc/08/55/47/573085547.db2.gz	IFKASPODWVNGJJ-VQHVLOKHSA-N	0	0	150.177	0.536	10	30		ACEERN
CC[C@H](C)[C@H](O)C#CC(=O)OC	238272027	573085555	/nfs/dbraw/zinc/08/55/55/573085555.db2.gz	HXORERPOANJURG-JGVFFNPUSA-N	0	0	170.208	0.570	10	30		ACEERN
C=CCC[C@@H](CO)N1CCCC1=O	320596995	573100633	/nfs/dbraw/zinc/10/06/33/573100633.db2.gz	ATAAAJFBXNASID-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
C#CC[C@H](CC)OC(N)=O	104633755	573100634	/nfs/dbraw/zinc/10/06/34/573100634.db2.gz	YOYZMVMGHYVUME-LURJTMIESA-N	0	0	141.170	0.884	10	30		ACEERN
CCOC(=O)[C@@](C)(C#N)C=O	238277996	573100678	/nfs/dbraw/zinc/10/06/78/573100678.db2.gz	GNUIANQTEOIAKA-ZETCQYMHSA-N	0	0	155.153	0.278	10	30		ACEERN
CCOC(=O)C(=O)C1=C(C)C1	238291930	573151259	/nfs/dbraw/zinc/15/12/59/573151259.db2.gz	TYIRXQRTPWVDNC-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
CC[C@@](C)(C=O)OCO	238292754	573151290	/nfs/dbraw/zinc/15/12/90/573151290.db2.gz	GVTONIHCAXJFRO-LURJTMIESA-N	0	0	132.159	0.320	10	30		ACEERN
N#CCc1nc(-c2c[nH]cn2)no1	259601467	573106100	/nfs/dbraw/zinc/10/61/00/573106100.db2.gz	GRGYSRHNIUURBT-UHFFFAOYSA-N	0	0	175.151	0.526	10	30		ACEERN
O=C(CS)NC[C@@H]1CCCO1	88225520	573111027	/nfs/dbraw/zinc/11/10/27/573111027.db2.gz	DWXNMKBRVRLJMA-LURJTMIESA-N	0	0	175.253	0.211	10	30		ACEERN
C#CC=CC(=O)[C@@H]1CCC(=O)O1	197985270	573111243	/nfs/dbraw/zinc/11/12/43/573111243.db2.gz	DQMPHLQMVHOZAY-RTMURIBGSA-N	0	0	164.160	0.451	10	30		ACEERN
C=CCN(CC)c1cncc(CO)n1	131904064	573111257	/nfs/dbraw/zinc/11/12/57/573111257.db2.gz	WNXSOECYRDLKFN-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
C#CCCCC(=O)N[C@H](C)[C@@H](C)O	308262302	573111275	/nfs/dbraw/zinc/11/12/75/573111275.db2.gz	NWSPHGBYYSOZRU-RKDXNWHRSA-N	0	0	183.251	0.675	10	30		ACEERN
C=C[C@H](C)[C@H](C)C(=O)NC[C@H](C)O	308263936	573111283	/nfs/dbraw/zinc/11/12/83/573111283.db2.gz	OTXFRJBWRHNOGE-CIUDSAMLSA-N	0	0	185.267	0.942	10	30		ACEERN
CCOC(N)=CC(C)=O	104644918	573113779	/nfs/dbraw/zinc/11/37/79/573113779.db2.gz	BSIRSHOHZPLKID-GQCTYLIASA-N	0	0	129.159	0.412	10	30		ACEERN
C[C@H](C#N)COC(=O)c1ccon1	308261530	573113792	/nfs/dbraw/zinc/11/37/92/573113792.db2.gz	NPWSBFZWJOYUIC-ZCFIWIBFSA-N	0	0	180.163	0.991	10	30		ACEERN
C=CCC(=O)N1CC[C@](C)(O)C1	235710461	573113795	/nfs/dbraw/zinc/11/37/95/573113795.db2.gz	VFDDONFCHUBJIV-VIFPVBQESA-N	0	0	169.224	0.546	10	30		ACEERN
COCC1(C#N)CC(=O)C1	114741783	573113805	/nfs/dbraw/zinc/11/38/05/573113805.db2.gz	RZRVMUOPWGCXJL-UHFFFAOYSA-N	0	0	139.154	0.506	10	30		ACEERN
CC(C)(S)[C@@H](N)C#N	104647036	573113827	/nfs/dbraw/zinc/11/38/27/573113827.db2.gz	VSHMVOZULYHPFW-BYPYZUCNSA-N	0	0	130.216	0.546	10	30		ACEERN
C=CCC[C@@H](O)CN1CC(OC)C1	308262075	573113876	/nfs/dbraw/zinc/11/38/76/573113876.db2.gz	NBVBPSBXQDYUTL-SECBINFHSA-N	0	0	185.267	0.644	10	30		ACEERN
N#C[C@H](N)[C@@H]1CCCOC1	82584706	573113897	/nfs/dbraw/zinc/11/38/97/573113897.db2.gz	ZLNRAKOWIWCPNE-RQJHMYQMSA-N	0	0	140.186	0.264	10	30		ACEERN
N#Cc1cc(N)nc(-c2cccnc2)n1	259352323	573166605	/nfs/dbraw/zinc/16/66/05/573166605.db2.gz	PRHLXMOYUKBSJJ-UHFFFAOYSA-N	0	0	197.201	0.992	10	30		ACEERN
C#C[C@](C)(O)[C@@](C)(CC)CO	238291441	573151180	/nfs/dbraw/zinc/15/11/80/573151180.db2.gz	YNFQQSBITZFVGI-IUCAKERBSA-N	0	0	156.225	0.779	10	30		ACEERN
CN(CC=O)c1ncc(F)cn1	714640507	573151189	/nfs/dbraw/zinc/15/11/89/573151189.db2.gz	DYVSNJOKWROQPJ-UHFFFAOYSA-N	0	0	169.159	0.251	10	30		ACEERN
CC[C@@](C)(O)C#CCC=O	238297348	573166721	/nfs/dbraw/zinc/16/67/21/573166721.db2.gz	INAOUKQETFTHGA-MRVPVSSYSA-N	0	0	140.182	0.740	10	30		ACEERN
C=CCOC(=O)COCCOCC	308289226	573166752	/nfs/dbraw/zinc/16/67/52/573166752.db2.gz	COOVUYDUYVRIMT-UHFFFAOYSA-N	0	0	188.223	0.769	10	30		ACEERN
N#CC[C@H](N)c1cccc(=O)[nH]1	104674298	573166762	/nfs/dbraw/zinc/16/67/62/573166762.db2.gz	WQWOTRBXELYVID-LURJTMIESA-N	0	0	163.180	0.701	10	30		ACEERN
C#CCCNC(=O)C1(C#N)CCC1	82730568	573166807	/nfs/dbraw/zinc/16/68/07/573166807.db2.gz	WAITZCJHBYPXFQ-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
CC[C@](C)(C#N)NNC(N)=S	238296617	573166874	/nfs/dbraw/zinc/16/68/74/573166874.db2.gz	YSMHXOPSXJXZDB-ZCFIWIBFSA-N	0	0	172.257	0.016	10	30		ACEERN
C[C@H](C#N)Nn1cccc1	85830800	573168141	/nfs/dbraw/zinc/16/81/41/573168141.db2.gz	KQNDYYQJTHTSNY-SSDOTTSWSA-N	0	0	135.170	0.944	10	30		ACEERN
CC[C@@H]1CCC(=O)N1CC=O	238303199	573168162	/nfs/dbraw/zinc/16/81/62/573168162.db2.gz	CQTVYYOVZYOCCZ-SSDOTTSWSA-N	0	0	155.197	0.586	10	30		ACEERN
N#C[C@H](NCC(N)=O)c1ccccc1	308511362	573168194	/nfs/dbraw/zinc/16/81/94/573168194.db2.gz	JSAIFSKKSYNZEW-VIFPVBQESA-N	0	0	189.218	0.326	10	30		ACEERN
C=C[C@H](C)NC(=O)CC(=O)N(C)C	308286031	573168313	/nfs/dbraw/zinc/16/83/13/573168313.db2.gz	ZBROHCNHRQZDOV-ZETCQYMHSA-N	0	0	184.239	0.155	10	30		ACEERN
O=CCN1O[C@@H](C2CCC2)CC1=O	257961004	573183561	/nfs/dbraw/zinc/18/35/61/573183561.db2.gz	XJPIEDMRLUAFAW-MRVPVSSYSA-N	0	0	183.207	0.518	10	30		ACEERN
CC[C@H](C#N)[C@]1(O)CCOC1	85883252	573183617	/nfs/dbraw/zinc/18/36/17/573183617.db2.gz	JVBZLSPTSPMHOI-SFYZADRCSA-N	0	0	155.197	0.688	10	30		ACEERN
CC(C)CN1CCC[C@](N)(C#N)C1	259356280	573183645	/nfs/dbraw/zinc/18/36/45/573183645.db2.gz	OUIDXEIXRXTIHG-JTQLQIEISA-N	0	0	181.283	0.959	10	30		ACEERN
O=C1C=C(N2CCCC2)C1	142102637	573183750	/nfs/dbraw/zinc/18/37/50/573183750.db2.gz	GBZYLEXCCYOAHH-UHFFFAOYSA-N	0	0	137.182	0.939	10	30		ACEERN
C[C@@H](C#N)C1(O)CCOCC1	85883072	573183753	/nfs/dbraw/zinc/18/37/53/573183753.db2.gz	OORRJOJMBHMMGJ-ZETCQYMHSA-N	0	0	155.197	0.688	10	30		ACEERN
Cn1cncc1[C@H](O)CC#N	85879687	573183783	/nfs/dbraw/zinc/18/37/83/573183783.db2.gz	UDNAYLURWWXCOL-SSDOTTSWSA-N	0	0	151.169	0.367	10	30		ACEERN
CCn1cncc1[C@H](O)CC#N	85879696	573183831	/nfs/dbraw/zinc/18/38/31/573183831.db2.gz	FRAAWQNTZHXPNO-MRVPVSSYSA-N	0	0	165.196	0.850	10	30		ACEERN
Cn1nc(CS)cc1N	257961831	573183862	/nfs/dbraw/zinc/18/38/62/573183862.db2.gz	UKLBRNYOBJFCPH-UHFFFAOYSA-N	0	0	143.215	0.432	10	30		ACEERN
C[C@@H](C=O)Cc1cncnc1	82762874	573183869	/nfs/dbraw/zinc/18/38/69/573183869.db2.gz	UVPJLJBMZGBCFA-SSDOTTSWSA-N	0	0	150.181	0.854	10	30		ACEERN
C=CCN1C[C@H](CCCO)OCC1=O	259356194	573183914	/nfs/dbraw/zinc/18/39/14/573183914.db2.gz	OTOGFHRKIVKNHI-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
COC[C@](C)(O)[C@]1(C#N)CCOC1	85882659	573184053	/nfs/dbraw/zinc/18/40/53/573184053.db2.gz	ZOJISCXSYJDJKK-IUCAKERBSA-N	0	0	185.223	0.314	10	30		ACEERN
CNC(=O)O/N=C/CCC#N	238300550	573184102	/nfs/dbraw/zinc/18/41/02/573184102.db2.gz	VLCGGFLJKNHOOY-WEVVVXLNSA-N	0	0	155.157	0.632	10	30		ACEERN
C=C1C(=O)C[C@@H]1COC(C)=O	142140920	573184122	/nfs/dbraw/zinc/18/41/22/573184122.db2.gz	YDKWUAZNPFYMSB-SSDOTTSWSA-N	0	0	154.165	0.695	10	30		ACEERN
COC[C@](C)(O)C(C)(C)C#N	85882584	573184158	/nfs/dbraw/zinc/18/41/58/573184158.db2.gz	XYCYCGRXHLYBNO-QMMMGPOBSA-N	0	0	157.213	0.934	10	30		ACEERN
COC[C@@](C)(O)[C@H](C)C#N	85882590	573184176	/nfs/dbraw/zinc/18/41/76/573184176.db2.gz	UALTYIDEXAWYPY-RNFRBKRXSA-N	0	0	143.186	0.543	10	30		ACEERN
CC[C@@H](C#N)[C@]1(O)CCOC1	85883250	573184189	/nfs/dbraw/zinc/18/41/89/573184189.db2.gz	JVBZLSPTSPMHOI-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
N#CCNCC1(O)CCSCC1	642861717	573184258	/nfs/dbraw/zinc/18/42/58/573184258.db2.gz	LSAWRRKLOPVGNA-UHFFFAOYSA-N	0	0	186.280	0.358	10	30		ACEERN
C[C@@](O)(CC#N)CC=O	85879668	573184264	/nfs/dbraw/zinc/18/42/64/573184264.db2.gz	KWHMEHZAWZENEV-ZCFIWIBFSA-N	0	0	127.143	0.240	10	30		ACEERN
C=CCN1C[C@@H](CCCO)OCC1=O	259356192	573184439	/nfs/dbraw/zinc/18/44/39/573184439.db2.gz	OTOGFHRKIVKNHI-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C=C[C@@H]([NH3+])c1cc(C(=O)[O-])cnc1N	104683315	573184495	/nfs/dbraw/zinc/18/44/95/573184495.db2.gz	DFTQZTWPKLOCOA-SSDOTTSWSA-N	0	0	193.206	0.548	10	30		ACEERN
C#CC/C=C/CO	142161209	573184500	/nfs/dbraw/zinc/18/45/00/573184500.db2.gz	ROZZXYYVJIBDOZ-SNAWJCMRSA-N	0	0	96.129	0.558	10	30		ACEERN
C=CCNC(=O)NC(=N)OC	142165096	573184565	/nfs/dbraw/zinc/18/45/65/573184565.db2.gz	SRWFEGWSUXNIHZ-UHFFFAOYSA-N	0	0	157.173	0.053	10	30		ACEERN
COC[C@@](C)(O)[C@]1(C#N)CCOC1	85882657	573184615	/nfs/dbraw/zinc/18/46/15/573184615.db2.gz	ZOJISCXSYJDJKK-BDAKNGLRSA-N	0	0	185.223	0.314	10	30		ACEERN
C[C@@H](C=O)Cc1nccn1C	82762953	573184656	/nfs/dbraw/zinc/18/46/56/573184656.db2.gz	VGCCZCQIJHHBPM-SSDOTTSWSA-N	0	0	152.197	0.798	10	30		ACEERN
CC[S@@](=O)CCC#N	82788507	573199355	/nfs/dbraw/zinc/19/93/55/573199355.db2.gz	AMZRKWKCPJZAQK-QMMMGPOBSA-N	0	0	131.200	0.669	10	30		ACEERN
C[C@H](C#N)C[S@@](C)=O	82789468	573199431	/nfs/dbraw/zinc/19/94/31/573199431.db2.gz	QSRFAVDLNMJUSI-XRGYYRRGSA-N	0	0	131.200	0.525	10	30		ACEERN
N#CCC[S@](=O)C1CCOCC1	82789611	573200193	/nfs/dbraw/zinc/20/01/93/573200193.db2.gz	SJGQERCGLMDGEL-GFCCVEGCSA-N	0	0	187.264	0.828	10	30		ACEERN
C[C@H](C#N)[C@](C)(O)C=O	85897790	573200195	/nfs/dbraw/zinc/20/01/95/573200195.db2.gz	UGRINHITRPSWLT-PHDIDXHHSA-N	0	0	127.143	0.096	10	30		ACEERN
N#C[C@]1(c2cccnc2)C[C@@H]1CO	90727707	573199511	/nfs/dbraw/zinc/19/95/11/573199511.db2.gz	LBTCEBCDWSNRLK-ZJUUUORDSA-N	0	0	174.203	0.855	10	30		ACEERN
COC(=O)[C@H](O)C1(C#N)CCC1	85896792	573199520	/nfs/dbraw/zinc/19/95/20/573199520.db2.gz	OVHWHRWERAFZEU-LURJTMIESA-N	0	0	169.180	0.214	10	30		ACEERN
CC[S@@](=O)[C@@H](C)C#N	82788561	573199532	/nfs/dbraw/zinc/19/95/32/573199532.db2.gz	ZTIPJTPMHXTQRP-XNCJUZBTSA-N	0	0	131.200	0.667	10	30		ACEERN
O=C[C@H]1C[C@@H]1c1c[nH]cn1	104696328	573199533	/nfs/dbraw/zinc/19/95/33/573199533.db2.gz	XOUJCSCPDBINFL-RITPCOANSA-N	0	0	136.154	0.712	10	30		ACEERN
C[C@@](O)(CC=O)[C@@]1(C#N)CCOC1	85897608	573199598	/nfs/dbraw/zinc/19/95/98/573199598.db2.gz	PROFOQOUZGEXLD-RKDXNWHRSA-N	0	0	183.207	0.257	10	30		ACEERN
COC(OC)[C@@H](O)[C@H](C)C#N	85897131	573200202	/nfs/dbraw/zinc/20/02/02/573200202.db2.gz	NLTJKVJULJGZMX-RITPCOANSA-N	0	0	159.185	0.126	10	30		ACEERN
N#CC1([C@@H](O)C=O)CCCC1	85897259	573199619	/nfs/dbraw/zinc/19/96/19/573199619.db2.gz	AGNUJVUQXGUIED-ZETCQYMHSA-N	0	0	153.181	0.630	10	30		ACEERN
CC[C@H](C#N)[C@@](C)(O)CC=O	85897566	573199627	/nfs/dbraw/zinc/19/96/27/573199627.db2.gz	GCBCDXCQFWASCL-SFYZADRCSA-N	0	0	155.197	0.876	10	30		ACEERN
CC[C@H](C#N)[C@](C)(O)C=O	85897820	573199639	/nfs/dbraw/zinc/19/96/39/573199639.db2.gz	OGJRJSOMUSLFTR-RNFRBKRXSA-N	0	0	141.170	0.486	10	30		ACEERN
CC(C)[S@@](=O)CC#N	82789295	573199641	/nfs/dbraw/zinc/19/96/41/573199641.db2.gz	XDJXIUOIYKQWPA-MRVPVSSYSA-N	0	0	131.200	0.667	10	30		ACEERN
N#C[C@@H](CN)c1cccnc1	258582871	573199715	/nfs/dbraw/zinc/19/97/15/573199715.db2.gz	MIYATLVWVZYMKZ-MRVPVSSYSA-N	0	0	147.181	0.647	10	30		ACEERN
CC[S@@](=O)C[C@H](C)C#N	82788579	573199724	/nfs/dbraw/zinc/19/97/24/573199724.db2.gz	CWXCGDOJKGROHU-MUWHJKNJSA-N	0	0	145.227	0.915	10	30		ACEERN
CC(C)(C#N)[C@@H](O)C=O	85897240	573199743	/nfs/dbraw/zinc/19/97/43/573199743.db2.gz	SEDYOKUSGAWLEG-YFKPBYRVSA-N	0	0	127.143	0.096	10	30		ACEERN
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N#C[C@H](CN)c1cccnc1	258582875	573200867	/nfs/dbraw/zinc/20/08/67/573200867.db2.gz	MIYATLVWVZYMKZ-QMMMGPOBSA-N	0	0	147.181	0.647	10	30		ACEERN
CO[C@@H](C)C[C@](C)(N)C#N	82796073	573200872	/nfs/dbraw/zinc/20/08/72/573200872.db2.gz	VNYGUPYHXVYAQY-BQBZGAKWSA-N	0	0	142.202	0.652	10	30		ACEERN
C#C[C@H]1CC[C@@H](C#N)N1	104698161	573200900	/nfs/dbraw/zinc/20/09/00/573200900.db2.gz	PQESSNBQYNKIEW-BQBZGAKWSA-N	0	0	120.155	0.264	10	30		ACEERN
CC[S@](=O)[C@H](C)C#N	82788567	573200950	/nfs/dbraw/zinc/20/09/50/573200950.db2.gz	ZTIPJTPMHXTQRP-SVGQVSJJSA-N	0	0	131.200	0.667	10	30		ACEERN
C[C@H](CC#N)[S@@](C)=O	82789513	573200979	/nfs/dbraw/zinc/20/09/79/573200979.db2.gz	AKPGUWIOJIIGEV-XRGYYRRGSA-N	0	0	131.200	0.667	10	30		ACEERN
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COCC[S@](=O)[C@H](C)C#N	82789078	573201022	/nfs/dbraw/zinc/20/10/22/573201022.db2.gz	CKLJMSXSWZLEHL-LHLIQPBNSA-N	0	0	161.226	0.294	10	30		ACEERN
CCC(=O)NCCCC=O	104702961	573203600	/nfs/dbraw/zinc/20/36/00/573203600.db2.gz	XVHHPOUFOALLIJ-UHFFFAOYSA-N	0	0	143.186	0.492	10	30		ACEERN
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N#CCc1ccn(-c2ccncn2)n1	74281742	573202944	/nfs/dbraw/zinc/20/29/44/573202944.db2.gz	WCLBJUFMCKLHQC-UHFFFAOYSA-N	0	0	185.190	0.728	10	30		ACEERN
N#Cc1cnc(Nc2cncnc2)nc1	259603453	573202952	/nfs/dbraw/zinc/20/29/52/573202952.db2.gz	DCUNPTUPHWTAFT-UHFFFAOYSA-N	0	0	198.189	0.882	10	30		ACEERN
C#CCN[C@@]1(C#N)CC1(C)C	104705303	573202962	/nfs/dbraw/zinc/20/29/62/573202962.db2.gz	CCSNNYIQQDQBOB-SECBINFHSA-N	0	0	148.209	0.901	10	30		ACEERN
COC(=O)N1CC[C@H](F)[C@H](C#N)C1	257967906	573203022	/nfs/dbraw/zinc/20/30/22/573203022.db2.gz	YGQPOWPRZUZWDR-RQJHMYQMSA-N	0	0	186.186	0.936	10	30		ACEERN
C=C1C(=O)C=C[C@@]1(O)CC	238310878	573203024	/nfs/dbraw/zinc/20/30/24/573203024.db2.gz	HSLWZEHUCGXIPI-QMMMGPOBSA-N	0	0	138.166	0.823	10	30		ACEERN
C=CCN(CCO)C(=O)/C(C)=C/C	308307326	573203128	/nfs/dbraw/zinc/20/31/28/573203128.db2.gz	PCKUGVLJMLLMFF-WEVVVXLNSA-N	0	0	183.251	0.960	10	30		ACEERN
C=CCCNC(=O)NC	104705332	573203141	/nfs/dbraw/zinc/20/31/41/573203141.db2.gz	KJSSBDGIOQBVPD-UHFFFAOYSA-N	0	0	128.175	0.492	10	30		ACEERN
O=CC[C@@H]1CCCNC1=O	104701665	573203158	/nfs/dbraw/zinc/20/31/58/573203158.db2.gz	WAXISEQAUCHCOF-LURJTMIESA-N	0	0	141.170	0.102	10	30		ACEERN
CC[C@H](O)[C@@H]1CC=CC1=O	238311567	573203271	/nfs/dbraw/zinc/20/32/71/573203271.db2.gz	FKXPTZYGVPRFKI-BQBZGAKWSA-N	0	0	140.182	0.903	10	30		ACEERN
COC(=O)NC1=CCCC1=O	238311656	573203324	/nfs/dbraw/zinc/20/33/24/573203324.db2.gz	RRFLWQGBOKHKJA-UHFFFAOYSA-N	0	0	155.153	0.589	10	30		ACEERN
O=CCNC(=O)N[C@@H]1CCCCO1	258484156	573203376	/nfs/dbraw/zinc/20/33/76/573203376.db2.gz	LMFXXCNDTXPQSV-ZETCQYMHSA-N	0	0	186.211	0.011	10	30		ACEERN
CN[C@@H](C#N)C(C)(C)F	104705341	573203424	/nfs/dbraw/zinc/20/34/24/573203424.db2.gz	WNUATNDMOFJVHL-YFKPBYRVSA-N	0	0	130.166	0.846	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC1(CCO)CC1	133185958	573203469	/nfs/dbraw/zinc/20/34/69/573203469.db2.gz	LMPFTJNANBRRSM-QMMMGPOBSA-N	0	0	196.250	0.425	10	30		ACEERN
CC(C)=NN(C)CCO	238312066	573203471	/nfs/dbraw/zinc/20/34/71/573203471.db2.gz	VYEXITNYFUYKEJ-UHFFFAOYSA-N	0	0	130.191	0.306	10	30		ACEERN
C#CCOC(=S)NC(=O)OC	238310752	573203552	/nfs/dbraw/zinc/20/35/52/573203552.db2.gz	AXXLTIBVAIYKKE-UHFFFAOYSA-N	0	0	173.193	0.277	10	30		ACEERN
CC[C@@H](C=O)COC(C)=O	238311253	573203561	/nfs/dbraw/zinc/20/35/61/573203561.db2.gz	ZXAUMFXOMOZUJN-ZETCQYMHSA-N	0	0	144.170	0.775	10	30		ACEERN
CN[C@@](C)(C#N)C[C@H](C)OC	82796092	573203563	/nfs/dbraw/zinc/20/35/63/573203563.db2.gz	LDAHJQUDGRCJPL-JGVFFNPUSA-N	0	0	156.229	0.913	10	30		ACEERN
CCNC(=O)/C=C/C(C)=O	104703476	573205318	/nfs/dbraw/zinc/20/53/18/573205318.db2.gz	XVXKRCOIGXXKHJ-SNAWJCMRSA-N	0	0	141.170	0.268	10	30		ACEERN
C#C[C@@]1(O)CC[C@H]1OC	642876062	573205395	/nfs/dbraw/zinc/20/53/95/573205395.db2.gz	VHEYZRCKUYEQFA-RNFRBKRXSA-N	0	0	126.155	0.160	10	30		ACEERN
COC(=O)C(C#N)=C(O)C(C)(C)C	308308194	573205576	/nfs/dbraw/zinc/20/55/76/573205576.db2.gz	PEUGLCOYZSOSML-ZCFIWIBFSA-N	0	0	183.207	0.914	10	30		ACEERN
CC(C)N1C(=O)CCN1CCC=O	257965442	573206033	/nfs/dbraw/zinc/20/60/33/573206033.db2.gz	XWXRKTLLTWTNCN-UHFFFAOYSA-N	0	0	184.239	0.433	10	30		ACEERN
C#Cc1c(CC)nc2ccnn2c1N	238312568	573205699	/nfs/dbraw/zinc/20/56/99/573205699.db2.gz	QVUNRROWEGCQCW-UHFFFAOYSA-N	0	0	186.218	0.855	10	30		ACEERN
C=CCC[C@@](C)(C#N)NCCO	132086589	573206047	/nfs/dbraw/zinc/20/60/47/573206047.db2.gz	VJSSJPHTHRGFMN-VIFPVBQESA-N	0	0	168.240	0.817	10	30		ACEERN
CC1=C[C@@H](C(=O)N(C)C)CC1=O	238312200	573205813	/nfs/dbraw/zinc/20/58/13/573205813.db2.gz	UMFBFXQESPDOEH-SSDOTTSWSA-N	0	0	167.208	0.610	10	30		ACEERN
C[C@@H](C#N)O[C@H](C)NC=O	104707337	573205847	/nfs/dbraw/zinc/20/58/47/573205847.db2.gz	HZAASOPSESBKES-NTSWFWBYSA-N	0	0	142.158	0.007	10	30		ACEERN
C[C@H](O)CCNC(=O)[C@@H](C)S	235536260	573209348	/nfs/dbraw/zinc/20/93/48/573209348.db2.gz	HQXYKQQLGRPPCV-NTSWFWBYSA-N	0	0	177.269	0.192	10	30		ACEERN
C=C(F)CNCCOC	104706261	573208734	/nfs/dbraw/zinc/20/87/34/573208734.db2.gz	RRLQDTXPFVETOO-UHFFFAOYSA-N	0	0	133.166	0.706	10	30		ACEERN
Cn1ccc(CN2CCC[C@@H]2C#N)n1	123841703	573208905	/nfs/dbraw/zinc/20/89/05/573208905.db2.gz	BBDOAQWKMXBSHM-SNVBAGLBSA-N	0	0	190.250	0.908	10	30		ACEERN
N#Cc1c[nH]c([C@@H]([NH3+])CC(=O)[O-])c1	306579766	573209041	/nfs/dbraw/zinc/20/90/41/573209041.db2.gz	XRCOCPHHCGNZOH-LURJTMIESA-N	0	0	179.179	0.361	10	30		ACEERN
C#CC(=O)NC/C=C/C	104708595	573209096	/nfs/dbraw/zinc/20/90/96/573209096.db2.gz	PYHGKUDPHGIIPK-HWKANZROSA-N	0	0	123.155	0.312	10	30		ACEERN
CC[C@@]1(O)C(=O)C[C@@H](C)C[C@@H]1C=O	238312764	573209107	/nfs/dbraw/zinc/20/91/07/573209107.db2.gz	BHYQAROJXUDCNS-XKSSXDPKSA-N	0	0	184.235	0.942	10	30		ACEERN
O=CCCc1cc[nH]c(=O)c1	222892735	573209120	/nfs/dbraw/zinc/20/91/20/573209120.db2.gz	ZRZGMCMIFGODEX-UHFFFAOYSA-N	0	0	151.165	0.506	10	30		ACEERN
CC[C@@]1(O)C=CC(=O)[C@@H](C)O1	238312671	573209197	/nfs/dbraw/zinc/20/91/97/573209197.db2.gz	VLWQANDCTPLJFS-SVRRBLITSA-N	0	0	156.181	0.629	10	30		ACEERN
C[C@H](Sc1ncc[nH]1)/C(N)=N/O	235537253	573213246	/nfs/dbraw/zinc/21/32/46/573213246.db2.gz	FIVTUGIIBLZVKV-BYPYZUCNSA-N	0	0	186.240	0.637	10	30		ACEERN
CNc1[nH]oc(=O)c1-c1ccccc1	238313619	573213303	/nfs/dbraw/zinc/21/33/03/573213303.db2.gz	LXWYQKMLGBXDOC-MRVPVSSYSA-N	0	0	190.202	0.860	10	30		ACEERN
C[C@H](O)CCNC(=O)[C@H](C)S	235537038	573212572	/nfs/dbraw/zinc/21/25/72/573212572.db2.gz	HQXYKQQLGRPPCV-WDSKDSINSA-N	0	0	177.269	0.192	10	30		ACEERN
C#C[C@H](C)Oc1nnccc1C#N	235538235	573212621	/nfs/dbraw/zinc/21/26/21/573212621.db2.gz	TVSWJBCTFOMFAY-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
CC[C@@H](C#N)NC(=O)N(C)C	85956352	573212663	/nfs/dbraw/zinc/21/26/63/573212663.db2.gz	GMFBQNXHCIHNTA-LURJTMIESA-N	0	0	155.201	0.560	10	30		ACEERN
CNN=C(N)c1cc(Cl)ccn1	73825248	573212705	/nfs/dbraw/zinc/21/27/05/573212705.db2.gz	AJTTZINAFKJQEU-UHFFFAOYSA-N	0	0	184.630	0.575	10	30		ACEERN
O=C1C=C(NC2CC2)CC1	104710085	573212860	/nfs/dbraw/zinc/21/28/60/573212860.db2.gz	IHPAHHSKHDDQLK-UHFFFAOYSA-N	0	0	137.182	0.985	10	30		ACEERN
C#C[C@H](C)Oc1ncc(C=O)cn1	235536289	573212901	/nfs/dbraw/zinc/21/29/01/573212901.db2.gz	SMDHKRLIXDBAMA-ZETCQYMHSA-N	0	0	176.175	0.690	10	30		ACEERN
C#C[C@H](C)Oc1nccnc1C#N	235537533	573213021	/nfs/dbraw/zinc/21/30/21/573213021.db2.gz	IUHGURFGTVOTGO-ZETCQYMHSA-N	0	0	173.175	0.749	10	30		ACEERN
CN(C)C(=O)N1CCC(=NO)CC1	85956603	573213051	/nfs/dbraw/zinc/21/30/51/573213051.db2.gz	SFOXQZGMGPMLEC-UHFFFAOYSA-N	0	0	185.227	0.594	10	30		ACEERN
CC[C@@H](C#N)CN1CCOCC1	258586188	573213099	/nfs/dbraw/zinc/21/30/99/573213099.db2.gz	FTOXWULDAIGRDQ-VIFPVBQESA-N	0	0	168.240	0.868	10	30		ACEERN
C[C@]1(C=O)C=CC=CN1	104709956	573213140	/nfs/dbraw/zinc/21/31/40/573213140.db2.gz	ZZWCZVKPIXUMCY-SSDOTTSWSA-N	0	0	123.155	0.617	10	30		ACEERN
CC[C@@H](C#N)NC(=O)N1CCOCC1	85963143	573213167	/nfs/dbraw/zinc/21/31/67/573213167.db2.gz	UKRNXEXDFHIOAS-QMMMGPOBSA-N	0	0	197.238	0.330	10	30		ACEERN
C#CC(C)(C)NS(=O)(=O)C(F)F	69680687	573225367	/nfs/dbraw/zinc/22/53/67/573225367.db2.gz	HNBXLOSIUVWZLY-UHFFFAOYSA-N	0	0	197.206	0.540	10	30		ACEERN
C[C@H]1CCO[C@@H]1C(=O)CC#N	123865328	573225442	/nfs/dbraw/zinc/22/54/42/573225442.db2.gz	LXTFWDZGETWNBH-XPUUQOCRSA-N	0	0	153.181	0.894	10	30		ACEERN
Cc1[nH]c(-c2cn[nH]c2)nc1C#N	259381878	573225501	/nfs/dbraw/zinc/22/55/01/573225501.db2.gz	FPFKBMKTATYVJO-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
N#CCCCCNC#N	104736549	573224902	/nfs/dbraw/zinc/22/49/02/573224902.db2.gz	GBEOJWAODBXMDP-UHFFFAOYSA-N	0	0	123.159	0.751	10	30		ACEERN
C=C(CN1CCC[C@@H]([NH3+])C1)C(=O)[O-]	69907676	573224912	/nfs/dbraw/zinc/22/49/12/573224912.db2.gz	BMNXETVKVBKADK-MRVPVSSYSA-N	0	0	184.239	0.050	10	30		ACEERN
COc1cnn(CC[C@@](C)(N)C#N)c1	308520384	573225005	/nfs/dbraw/zinc/22/50/05/573225005.db2.gz	HINVSUXHZRDIGT-SECBINFHSA-N	0	0	194.238	0.523	10	30		ACEERN
N#Cc1ncc2c(N)coc2n1	259384808	573225211	/nfs/dbraw/zinc/22/52/11/573225211.db2.gz	PJDZYXXGJHJVAG-UHFFFAOYSA-N	0	0	160.136	0.677	10	30		ACEERN
CC1(C)CCC(=NNCC(N)=O)C1	308312548	573225277	/nfs/dbraw/zinc/22/52/77/573225277.db2.gz	SITUUNUNBSSYTI-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
C=C(C[N@H+]1CC[C@H](C)C1)C(=O)[O-]	69907662	573225341	/nfs/dbraw/zinc/22/53/41/573225341.db2.gz	NFMVNRGJPYHGII-ZETCQYMHSA-N	0	0	169.224	0.969	10	30		ACEERN
C[C@H]1[C@H](C)C[C@@]1(C#N)NCCCO	308312628	573225567	/nfs/dbraw/zinc/22/55/67/573225567.db2.gz	SYGCLFRGVDNQFC-UTLUCORTSA-N	0	0	182.267	0.897	10	30		ACEERN
C=C(C[NH+]1CCSCC1)C(=O)[O-]	69907513	573225593	/nfs/dbraw/zinc/22/55/93/573225593.db2.gz	ZUTLDMQZBATGMH-UHFFFAOYSA-N	0	0	187.264	0.676	10	30		ACEERN
CC1=C[C@H](C)[C@H]2O[C@H]2C1=O	104842684	573225665	/nfs/dbraw/zinc/22/56/65/573225665.db2.gz	PAZJGIORGHYFCF-ARDNSNSESA-N	0	0	138.166	0.919	10	30		ACEERN
C[C@@H]1C[NH+](C/C(N)=N/O)C[C@H]1C	86014787	573225714	/nfs/dbraw/zinc/22/57/14/573225714.db2.gz	YNBLORHAOOZEPD-RNFRBKRXSA-N	0	0	171.244	0.321	10	30		ACEERN
C=C(C[N@@H+](C)CC)C(=O)[O-]	69907524	573225721	/nfs/dbraw/zinc/22/57/21/573225721.db2.gz	LOCJUJYKKPPTED-UHFFFAOYSA-N	0	0	143.186	0.579	10	30		ACEERN
O=C(c1cc[nH]c1)[C@H]1CO1	259038420	573225824	/nfs/dbraw/zinc/22/58/24/573225824.db2.gz	CBBSJJDJYVFXOR-ZCFIWIBFSA-N	0	0	137.138	0.596	10	30		ACEERN
C=C(C[NH+]1C[C@H](C)O[C@@H](C)C1)C(=O)[O-]	69907458	573225828	/nfs/dbraw/zinc/22/58/28/573225828.db2.gz	KIZHCVUYCWJIDS-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
CC[C@H](C#N)N(C)CC(=O)OC	50047770	573225879	/nfs/dbraw/zinc/22/58/79/573225879.db2.gz	ZDRLVYRUFOKFMR-SSDOTTSWSA-N	0	0	170.212	0.393	10	30		ACEERN
Cc1ccc([C@@H](O)C=O)cn1	82840675	573225893	/nfs/dbraw/zinc/22/58/93/573225893.db2.gz	IXNGWGFVUPPOSQ-QMMMGPOBSA-N	0	0	151.165	0.622	10	30		ACEERN
C=C(CSCC[NH3+])C(=O)[O-]	69907188	573225969	/nfs/dbraw/zinc/22/59/69/573225969.db2.gz	KOLNXUIAXMLMPL-UHFFFAOYSA-N	0	0	161.226	0.319	10	30		ACEERN
CC[C@@H](C#N)N1CCC[C@@H]1C(=O)OC	50048590	573226017	/nfs/dbraw/zinc/22/60/17/573226017.db2.gz	NHVKIMGXSUHAIT-DTWKUNHWSA-N	0	0	196.250	0.926	10	30		ACEERN
C=C(C[N@H+]1CCCN(C)CC1)C(=O)[O-]	69907506	573226028	/nfs/dbraw/zinc/22/60/28/573226028.db2.gz	VBXCWCQOWLXVHC-UHFFFAOYSA-N	0	0	198.266	0.265	10	30		ACEERN
CC#CC[NH2+]Cc1c[nH]nc1C(=O)[O-]	308519965	573226106	/nfs/dbraw/zinc/22/61/06/573226106.db2.gz	HFYGQHOXCRZQJZ-UHFFFAOYSA-N	0	0	193.206	0.221	10	30		ACEERN
C[C@@H]1[C@H](C#N)CC(=O)N1C1CC1	259384310	573226205	/nfs/dbraw/zinc/22/62/05/573226205.db2.gz	LLGBCDBYDXLPGC-RQJHMYQMSA-N	0	0	164.208	0.909	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)[C@H](C)CC	308312005	573226233	/nfs/dbraw/zinc/22/62/33/573226233.db2.gz	RYAKBAJTVWAOAY-VGMNWLOBSA-N	0	0	183.251	0.531	10	30		ACEERN
COC(=O)CC1=CCC[C@@H](O)CC1=O	238321996	573229920	/nfs/dbraw/zinc/22/99/20/573229920.db2.gz	ZJZLGMORZNUDGY-MRVPVSSYSA-N	0	0	198.218	0.590	10	30		ACEERN
CN[C@H](C#N)CN1C[C@@H](C)[C@H](C)C1	86011652	573229938	/nfs/dbraw/zinc/22/99/38/573229938.db2.gz	LRLHEXWOTYNIND-OPRDCNLKSA-N	0	0	181.283	0.686	10	30		ACEERN
COC(=O)[C@@H](O)C(C)(C)S	238321075	573229965	/nfs/dbraw/zinc/22/99/65/573229965.db2.gz	WFXWRXOITYOZDR-SCSAIBSYSA-N	0	0	164.226	0.229	10	30		ACEERN
C#CC[C@@H]1C=CC[C@H](C(=O)OC)N1	238321353	573229988	/nfs/dbraw/zinc/22/99/88/573229988.db2.gz	UZAWRLMOWWTIBP-RKDXNWHRSA-N	0	0	179.219	0.469	10	30		ACEERN
O=C[C@H](O)c1ccccc1O	115882377	573230012	/nfs/dbraw/zinc/23/00/12/573230012.db2.gz	XUDTYVSXWFQEFJ-QMMMGPOBSA-N	0	0	152.149	0.625	10	30		ACEERN
C=C(CCO)[C@H]1CCS(=O)(=O)C1	258239912	573230013	/nfs/dbraw/zinc/23/00/13/573230013.db2.gz	QAEWOMXFVAQOST-QMMMGPOBSA-N	0	0	190.264	0.360	10	30		ACEERN
C=CCO[C@H](C)C(=O)N(C)OCC	308314846	573230039	/nfs/dbraw/zinc/23/00/39/573230039.db2.gz	VXHSXKSGTXMSNC-MRVPVSSYSA-N	0	0	187.239	0.987	10	30		ACEERN
CN[C@H](C#N)CN1C[C@H](C)[C@@H](C)C1	86011649	573230064	/nfs/dbraw/zinc/23/00/64/573230064.db2.gz	LRLHEXWOTYNIND-LPEHRKFASA-N	0	0	181.283	0.686	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)C(C#N)C#N)O1	123878144	573230084	/nfs/dbraw/zinc/23/00/84/573230084.db2.gz	DZNQKPYBJTZQMF-XPUUQOCRSA-N	0	0	178.191	0.786	10	30		ACEERN
N#C[C@H]1CNCc2nc3n(c21)CCN3	259387089	573230121	/nfs/dbraw/zinc/23/01/21/573230121.db2.gz	ACXOZWNSCKWONK-LURJTMIESA-N	0	0	189.222	0.019	10	30		ACEERN
C[C@@H]1OCC/C1=C/C(=O)OCC#N	308314602	573230204	/nfs/dbraw/zinc/23/02/04/573230204.db2.gz	UOQGBFFUQHYNPL-VQKCLUMFSA-N	0	0	181.191	0.788	10	30		ACEERN
CN1C(=O)[C@@H](CC#N)NC1(C)C	238322158	573230265	/nfs/dbraw/zinc/23/02/65/573230265.db2.gz	DLRGZHKJHYUQSV-ZCFIWIBFSA-N	0	0	167.212	0.066	10	30		ACEERN
CN1CCOc2nsc(C#N)c21	259603820	573230289	/nfs/dbraw/zinc/23/02/89/573230289.db2.gz	FMEVBHFBAOTBST-UHFFFAOYSA-N	0	0	181.220	0.843	10	30		ACEERN
C#Cc1ccc(S(N)(=O)=O)s1	115927698	573230304	/nfs/dbraw/zinc/23/03/04/573230304.db2.gz	HCEALRCEDNZDIJ-UHFFFAOYSA-N	0	0	187.245	0.377	10	30		ACEERN
C#C[C@H](COC)NC(=O)[C@@H](C)CC	308313519	573230316	/nfs/dbraw/zinc/23/03/16/573230316.db2.gz	TUCWBORKSRDTHU-DTWKUNHWSA-N	0	0	183.251	0.797	10	30		ACEERN
COC(=O)[C@H](C(C)C)N(C)CC#N	308314478	573230322	/nfs/dbraw/zinc/23/03/22/573230322.db2.gz	VNAHEBNANMIQKE-QMMMGPOBSA-N	0	0	184.239	0.639	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)C(C#N)C#N)O1	123877715	573230329	/nfs/dbraw/zinc/23/03/29/573230329.db2.gz	DZNQKPYBJTZQMF-POYBYMJQSA-N	0	0	178.191	0.786	10	30		ACEERN
COC(=O)[C@@H](O)C#Cc1ccccc1	238320995	573230396	/nfs/dbraw/zinc/23/03/96/573230396.db2.gz	HGBTWLKDTOKBCF-JTQLQIEISA-N	0	0	190.198	0.572	10	30		ACEERN
C[C@H](S)C(=O)N(C)[C@@H]1CCOC1	235546961	573230481	/nfs/dbraw/zinc/23/04/81/573230481.db2.gz	DDTYKTDUVJTFAH-NKWVEPMBSA-N	0	0	189.280	0.552	10	30		ACEERN
COC(=O)CC1=CCC[C@H](O)CC1=O	238322004	573230537	/nfs/dbraw/zinc/23/05/37/573230537.db2.gz	ZJZLGMORZNUDGY-QMMMGPOBSA-N	0	0	198.218	0.590	10	30		ACEERN
C[C@H](CC#N)NCc1cncnc1N	308527911	573237014	/nfs/dbraw/zinc/23/70/14/573237014.db2.gz	RCZYOBOQJBVWMK-SSDOTTSWSA-N	0	0	191.238	0.451	10	30		ACEERN
COCC(=O)O[C@H]1CC[C@H](C#N)C1	308315689	573237048	/nfs/dbraw/zinc/23/70/48/573237048.db2.gz	WNIHPMXSQDMZQV-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
CC(=O)C1=C(C)N(C)CN(C)C1	238314995	573237105	/nfs/dbraw/zinc/23/71/05/573237105.db2.gz	BYRRNJCSPBQULG-UHFFFAOYSA-N	0	0	168.240	0.684	10	30		ACEERN
N#C[C@@]1(c2ccccn2)C[C@H]1CO	115990360	573237236	/nfs/dbraw/zinc/23/72/36/573237236.db2.gz	BYEFITOGQSHULC-WPRPVWTQSA-N	0	0	174.203	0.855	10	30		ACEERN
N#Cc1[nH]nc(N)c1Br	259388701	573237283	/nfs/dbraw/zinc/23/72/83/573237283.db2.gz	AHMSATAJEMPAPZ-UHFFFAOYSA-N	0	0	187.000	0.626	10	30		ACEERN
CNC(=O)CCC1=NOC(=O)C1(C)C	238324009	573237351	/nfs/dbraw/zinc/23/73/51/573237351.db2.gz	MGJGLYLASNVJBH-UHFFFAOYSA-N	0	0	198.222	0.452	10	30		ACEERN
C[C@](O)(C=O)c1ccccc1O	258488434	573237368	/nfs/dbraw/zinc/23/73/68/573237368.db2.gz	JVMROZVBQCBHRH-VIFPVBQESA-N	0	0	166.176	0.799	10	30		ACEERN
CC[C@]12C[C@@]1(C=O)COC2=O	238314546	573237575	/nfs/dbraw/zinc/23/75/75/573237575.db2.gz	ZJBQPHPPULARSD-HTQZYQBOSA-N	0	0	154.165	0.529	10	30		ACEERN
C=C(CO)C(=O)N(C)[C@H](C)COC	308316063	573237594	/nfs/dbraw/zinc/23/75/94/573237594.db2.gz	WXUSUNHQSVLYHM-MRVPVSSYSA-N	0	0	187.239	0.028	10	30		ACEERN
COCC(O)=C(C)C=O	238323936	573237722	/nfs/dbraw/zinc/23/77/22/573237722.db2.gz	QPUIWTHZNZDACP-RXMQYKEDSA-N	0	0	130.143	0.037	10	30		ACEERN
CN(C)c1ccc([C@@H](O)C=O)cc1	238314511	573239285	/nfs/dbraw/zinc/23/92/85/573239285.db2.gz	DYLDFTXBKCOZCG-JTQLQIEISA-N	0	0	179.219	0.985	10	30		ACEERN
N#Cc1cccc(N)c1CO	116003053	573239287	/nfs/dbraw/zinc/23/92/87/573239287.db2.gz	XQBIGEOYADEDDU-UHFFFAOYSA-N	0	0	148.165	0.633	10	30		ACEERN
N#C[C@]1(c2ccccn2)C[C@H]1CO	115990362	573239348	/nfs/dbraw/zinc/23/93/48/573239348.db2.gz	BYEFITOGQSHULC-WCBMZHEXSA-N	0	0	174.203	0.855	10	30		ACEERN
C[C@@H](C#N)OCCn1ccnc1C=O	308528078	573239412	/nfs/dbraw/zinc/23/94/12/573239412.db2.gz	JMZDLYHPRADNFT-QMMMGPOBSA-N	0	0	193.206	0.624	10	30		ACEERN
C=CC[C@@H](NN)[C@H]1CCCCO1	129117427	573239436	/nfs/dbraw/zinc/23/94/36/573239436.db2.gz	FYEVWGAYFXVJLI-RKDXNWHRSA-N	0	0	170.256	0.964	10	30		ACEERN
N#C[C@]1(c2ccccn2)C[C@@H]1CO	115990357	573239440	/nfs/dbraw/zinc/23/94/40/573239440.db2.gz	BYEFITOGQSHULC-PSASIEDQSA-N	0	0	174.203	0.855	10	30		ACEERN
Cc1cc(N2C[C@@H]3[C@@H](C#N)[C@@H]3C2)n[nH]1	259388582	573239566	/nfs/dbraw/zinc/23/95/66/573239566.db2.gz	AFJVMMDQEWXJIU-PSVAKVPMSA-N	0	0	188.234	0.924	10	30		ACEERN
CCc1c[nH]c(C2(C#N)COC2)n1	259042730	573239620	/nfs/dbraw/zinc/23/96/20/573239620.db2.gz	HSMQYRQVSFXHGH-UHFFFAOYSA-N	0	0	177.207	0.764	10	30		ACEERN
CCO/C(=N/O)[C@H](C)O	238314888	573239624	/nfs/dbraw/zinc/23/96/24/573239624.db2.gz	KZPXCHNWILGANQ-RTNQAQHFSA-N	0	0	133.147	0.191	10	30		ACEERN
CC[C@H](O)[C@H]1CC=CC1=O	238314840	573239668	/nfs/dbraw/zinc/23/96/68/573239668.db2.gz	FKXPTZYGVPRFKI-RQJHMYQMSA-N	0	0	140.182	0.903	10	30		ACEERN
C=C(C)C(=O)c1c[nH]nc1N	86023387	573239751	/nfs/dbraw/zinc/23/97/51/573239751.db2.gz	MBXJWUOOIAJTSW-UHFFFAOYSA-N	0	0	151.169	0.751	10	30		ACEERN
C=CC[N@H+](C[C@H](N)C(=O)[O-])C(C)C	132182523	573239880	/nfs/dbraw/zinc/23/98/80/573239880.db2.gz	XTYMQRSSNOYPFE-QMMMGPOBSA-N	0	0	186.255	0.295	10	30		ACEERN
CCC[C@H]([NH3+])C(=O)[N-]C#N	86076097	573247097	/nfs/dbraw/zinc/24/70/97/573247097.db2.gz	JNTZNNPVADHJLG-YFKPBYRVSA-N	0	0	141.174	0.551	10	30		ACEERN
CC(C)[C@@H](S)[C@H]([NH3+])C(=O)[O-]	116128273	573247131	/nfs/dbraw/zinc/24/71/31/573247131.db2.gz	WKYPQDXTDPCZHT-CRCLSJGQSA-N	0	0	163.242	0.353	10	30		ACEERN
N#C[N-]C(=O)C1([NH3+])CCCC1	86075860	573247818	/nfs/dbraw/zinc/24/78/18/573247818.db2.gz	LDHNMOGDRFQZBO-UHFFFAOYSA-N	0	0	153.185	0.695	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C(=O)C(C#N)C#N	123904329	573247828	/nfs/dbraw/zinc/24/78/28/573247828.db2.gz	ZCVABJBIFYVFFR-MUWHJKNJSA-N	0	0	178.191	0.644	10	30		ACEERN
N#CC1(S(=O)(=O)c2ccc[nH]2)CC1	259051195	573247290	/nfs/dbraw/zinc/24/72/90/573247290.db2.gz	LNDUPZAJOHILSY-UHFFFAOYSA-N	0	0	196.231	0.845	10	30		ACEERN
CC[C@H](C)C(O)=C(C#N)C(=O)OC	308322609	573247325	/nfs/dbraw/zinc/24/73/25/573247325.db2.gz	ZOMRZKXHZZEFFW-BQBZGAKWSA-N	0	0	183.207	0.914	10	30		ACEERN
C#C[C@H](COC)NCc1nccn1C	308522328	573247482	/nfs/dbraw/zinc/24/74/82/573247482.db2.gz	PJGLHZFZUMQHPC-SECBINFHSA-N	0	0	193.250	0.158	10	30		ACEERN
C[C@H]1CCO[C@@H]1C(=O)C(C#N)C#N	123904532	573247496	/nfs/dbraw/zinc/24/74/96/573247496.db2.gz	ZCVABJBIFYVFFR-RCOVLWMOSA-N	0	0	178.191	0.644	10	30		ACEERN
CC(=O)C(C(C)=O)=C(N)C#N	105293922	573247512	/nfs/dbraw/zinc/24/75/12/573247512.db2.gz	YELYOBIYCQJRMK-UHFFFAOYSA-N	0	0	152.153	0.324	10	30		ACEERN
C=C(CCO)C(C)(C)O	197254735	573247560	/nfs/dbraw/zinc/24/75/60/573247560.db2.gz	CFKNRRWUEPUPRT-UHFFFAOYSA-N	0	0	130.187	0.696	10	30		ACEERN
N#C[N-]C(=O)[C@@H]1CCC[NH2+]1	86075769	573247602	/nfs/dbraw/zinc/24/76/02/573247602.db2.gz	GBPQUNWORHPWSG-YFKPBYRVSA-N	0	0	139.158	0.176	10	30		ACEERN
C[C@@H]1CCO[C@H]1C(=O)C(C#N)C#N	123904794	573247620	/nfs/dbraw/zinc/24/76/20/573247620.db2.gz	ZCVABJBIFYVFFR-HZGVNTEJSA-N	0	0	178.191	0.644	10	30		ACEERN
CC(C)C[C@H]([NH3+])C(=O)[N-]C#N	86075746	573247633	/nfs/dbraw/zinc/24/76/33/573247633.db2.gz	FTKJLTQQZMLPRU-LURJTMIESA-N	0	0	155.201	0.797	10	30		ACEERN
C#C[C@@H](O)C1(OCC)CC1	238316367	573247778	/nfs/dbraw/zinc/24/77/78/573247778.db2.gz	RQPQOHMNBKMNIK-SSDOTTSWSA-N	0	0	140.182	0.550	10	30		ACEERN
Nc1cccn2nc(CS)nc12	258609578	573247792	/nfs/dbraw/zinc/24/77/92/573247792.db2.gz	TWOCWSNGMYUJNJ-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
C#CCNN(CC=C)[C@@H]1CCOC1	308326101	573251551	/nfs/dbraw/zinc/25/15/51/573251551.db2.gz	GBFSSJZYFMLZIH-SNVBAGLBSA-N	0	0	180.251	0.401	10	30		ACEERN
C#CCNN(CC=C)[C@H]1CCOC1	308326100	573251575	/nfs/dbraw/zinc/25/15/75/573251575.db2.gz	GBFSSJZYFMLZIH-JTQLQIEISA-N	0	0	180.251	0.401	10	30		ACEERN
C#CC(=O)N(CC(=O)OC)C(C)C	42712582	573251627	/nfs/dbraw/zinc/25/16/27/573251627.db2.gz	HXGCUUBMJIDRJI-UHFFFAOYSA-N	0	0	183.207	0.030	10	30		ACEERN
Cc1ccnc(CN(C)CC=O)n1	714661912	573251660	/nfs/dbraw/zinc/25/16/60/573251660.db2.gz	DUMNVUKEKOADBW-UHFFFAOYSA-N	0	0	179.223	0.416	10	30		ACEERN
C=CC[C@@]1(C)C[C@H](CO)NC1=O	197788274	573251662	/nfs/dbraw/zinc/25/16/62/573251662.db2.gz	BFPXWVJOWUXYAO-APPZFPTMSA-N	0	0	169.224	0.450	10	30		ACEERN
CN(CC#N)CC(=O)c1cccnc1	259393677	573251780	/nfs/dbraw/zinc/25/17/80/573251780.db2.gz	AQRLAOZEKORWGI-UHFFFAOYSA-N	0	0	189.218	0.720	10	30		ACEERN
C#CCCCOC(=O)c1nc[nH]n1	308397313	573251791	/nfs/dbraw/zinc/25/17/91/573251791.db2.gz	FSEIGCWJWUOVNW-UHFFFAOYSA-N	0	0	179.179	0.375	10	30		ACEERN
O=CC[C@H]1CCCC1=O	116192612	573251817	/nfs/dbraw/zinc/25/18/17/573251817.db2.gz	IZKFOBJJTXXUCQ-ZCFIWIBFSA-N	0	0	126.155	0.945	10	30		ACEERN
N#Cc1cc(N)ccc1N1CC(O)C1	306593402	573251872	/nfs/dbraw/zinc/25/18/72/573251872.db2.gz	AEGJRTKKWODZKD-UHFFFAOYSA-N	0	0	189.218	0.321	10	30		ACEERN
N#Cc1nccnc1N[C@H]1C[C@@H]1CO	306597507	573251967	/nfs/dbraw/zinc/25/19/67/573251967.db2.gz	WMTOLIDVPVSUNH-RQJHMYQMSA-N	0	0	190.206	0.141	10	30		ACEERN
CCOC[C@@H](O)C[C@@]1(C#N)CCOC1	308529637	573252122	/nfs/dbraw/zinc/25/21/22/573252122.db2.gz	JURGXXHGGFDIGM-VHSXEESVSA-N	0	0	199.250	0.704	10	30		ACEERN
N#Cc1cc(N)ncc1O	306600128	573252139	/nfs/dbraw/zinc/25/21/39/573252139.db2.gz	IRYXUFKFNYHHDJ-UHFFFAOYSA-N	0	0	135.126	0.241	10	30		ACEERN
C[C@H]1C/C(=N\N)CS1	222964543	573252243	/nfs/dbraw/zinc/25/22/43/573252243.db2.gz	MUQNJIIZSRIHRC-LXZBKHJPSA-N	0	0	130.216	0.827	10	30		ACEERN
N#Cc1cn(CC=O)c(Cl)n1	259605509	573271071	/nfs/dbraw/zinc/27/10/71/573271071.db2.gz	MJYACIRHRAHCQO-UHFFFAOYSA-N	0	0	169.571	0.607	10	30		ACEERN
C=CCN(C)c1ncnc2nc[nH]c12	238330111	573271079	/nfs/dbraw/zinc/27/10/79/573271079.db2.gz	WXTVCMPWUANVCA-UHFFFAOYSA-N	0	0	189.222	0.975	10	30		ACEERN
CCC(=O)CN(CC#N)CC#N	50180208	573271148	/nfs/dbraw/zinc/27/11/48/573271148.db2.gz	NWVROXUCKOQFQI-UHFFFAOYSA-N	0	0	165.196	0.315	10	30		ACEERN
Cc1ccc2oc(=O)c(C#N)c-2[nH]1	105590138	573271180	/nfs/dbraw/zinc/27/11/80/573271180.db2.gz	AXNGURPULCWXSA-LURJTMIESA-N	0	0	174.159	0.916	10	30		ACEERN
CC(C)[N@@H+]1CC[C@@H](C#CC(=O)[O-])C1	258273814	573271198	/nfs/dbraw/zinc/27/11/98/573271198.db2.gz	SCATXXVTMWFVJP-SECBINFHSA-N	0	0	181.235	0.805	10	30		ACEERN
C#COc1ccc([C@H]([NH3+])C(=O)[O-])cc1	142471886	573271205	/nfs/dbraw/zinc/27/12/05/573271205.db2.gz	BPZUHNZRQTXKAW-VIFPVBQESA-N	0	0	191.186	0.741	10	30		ACEERN
C[C@@H](O)C(=O)OCC1(C#N)CCC1	308338982	573271352	/nfs/dbraw/zinc/27/13/52/573271352.db2.gz	PUZGVFNKKFLZNH-SSDOTTSWSA-N	0	0	183.207	0.604	10	30		ACEERN
C[C@@H]1O[C@H]1C(=O)C=C1NC(C)(C)CO1	308337804	573271394	/nfs/dbraw/zinc/27/13/94/573271394.db2.gz	GNYLVGOJZSRHEI-WMYHQBSZSA-N	0	0	197.234	0.583	10	30		ACEERN
C[C@@H]1C[C@@H]1CNC(=O)NCCC#N	308339369	573271434	/nfs/dbraw/zinc/27/14/34/573271434.db2.gz	QATKFCUCXKLBBN-HTQZYQBOSA-N	0	0	181.239	0.855	10	30		ACEERN
Cc1cccc(C/C(N)=N/O)n1	86136336	573271437	/nfs/dbraw/zinc/27/14/37/573271437.db2.gz	BAPYHQIEPQHEAB-UHFFFAOYSA-N	0	0	165.196	0.679	10	30		ACEERN
CCO/C(C)=N/c1nn(C)nc1C=O	308337746	573271606	/nfs/dbraw/zinc/27/16/06/573271606.db2.gz	GEZCPSUZELXPHL-RMKNXTFCSA-N	0	0	196.210	0.714	10	30		ACEERN
COC[C@@H](C)CN(C)C[C@@](C)(N)C#N	308535676	573271669	/nfs/dbraw/zinc/27/16/69/573271669.db2.gz	SMPHGTJHUIPPAF-UWVGGRQHSA-N	0	0	199.298	0.442	10	30		ACEERN
C[C@H](O)C(=O)OCC1(C#N)CCC1	308338987	573271827	/nfs/dbraw/zinc/27/18/27/573271827.db2.gz	PUZGVFNKKFLZNH-ZETCQYMHSA-N	0	0	183.207	0.604	10	30		ACEERN
C[C@@H]1O[C@@H]1C(=O)C=C1NC(C)(C)CO1	308337802	573271941	/nfs/dbraw/zinc/27/19/41/573271941.db2.gz	GNYLVGOJZSRHEI-GUZTYWLKSA-N	0	0	197.234	0.583	10	30		ACEERN
C=C(CC(=O)[O-])[C@@H]1CCC[NH2+]1	258273871	573271946	/nfs/dbraw/zinc/27/19/46/573271946.db2.gz	SDIDPCVINACFEU-ZETCQYMHSA-N	0	0	155.197	0.769	10	30		ACEERN
C=CC[N@@H+](CCCC#N)CC(=O)[O-]	86138750	573272256	/nfs/dbraw/zinc/27/22/56/573272256.db2.gz	HYCQKPJXVWZJGJ-UHFFFAOYSA-N	0	0	182.223	0.863	10	30		ACEERN
C#CCNN[C@@H](C)c1cc(C)on1	308338872	573272262	/nfs/dbraw/zinc/27/22/62/573272262.db2.gz	PTNGNZBMAULLNI-QMMMGPOBSA-N	0	0	179.223	0.771	10	30		ACEERN
C=CCO[C@H]1OCCC[C@H]1O	142474104	573274043	/nfs/dbraw/zinc/27/40/43/573274043.db2.gz	VSBLGMVQWDCGCK-SFYZADRCSA-N	0	0	158.197	0.686	10	30		ACEERN
COC[C@H](C)CN(C)C[C@](C)(N)C#N	308535674	573273436	/nfs/dbraw/zinc/27/34/36/573273436.db2.gz	SMPHGTJHUIPPAF-NXEZZACHSA-N	0	0	199.298	0.442	10	30		ACEERN
OCCSC1N=C=CS1	642815044	573273470	/nfs/dbraw/zinc/27/34/70/573273470.db2.gz	VQEIDZNUTUATFI-UHFFFAOYSA-N	0	0	160.243	0.414	10	30		ACEERN
CC[C@H](C)NC(=O)C1(C#N)COC1	258616454	573273628	/nfs/dbraw/zinc/27/36/28/573273628.db2.gz	BRNZFOBOODZYPS-ZETCQYMHSA-N	0	0	182.223	0.441	10	30		ACEERN
CCc1nc(C)c(C)n1OC(=O)NC	238329987	573273665	/nfs/dbraw/zinc/27/36/65/573273665.db2.gz	FLGUZVZHWVEJEG-UHFFFAOYSA-N	0	0	197.238	0.830	10	30		ACEERN
CC(=NNC1CC1)[C@@H]1COCCO1	308337289	573273677	/nfs/dbraw/zinc/27/36/77/573273677.db2.gz	OTOLQVBUQCSTDT-VIFPVBQESA-N	0	0	184.239	0.530	10	30		ACEERN
CCSCCN(C)C/C(N)=N/O	129246303	573273681	/nfs/dbraw/zinc/27/36/81/573273681.db2.gz	FFNGIIOBOZZISE-UHFFFAOYSA-N	0	0	191.300	0.418	10	30		ACEERN
C=C[C@@H](CCO)OC	142432781	573273804	/nfs/dbraw/zinc/27/38/04/573273804.db2.gz	KVBBAXLKKDCHKF-LURJTMIESA-N	0	0	116.160	0.570	10	30		ACEERN
COC[C@H](C)CN(C)C[C@@](C)(N)C#N	308535680	573273912	/nfs/dbraw/zinc/27/39/12/573273912.db2.gz	SMPHGTJHUIPPAF-ZJUUUORDSA-N	0	0	199.298	0.442	10	30		ACEERN
C#CC#C[C@H](O)/C=C/C	142493272	573274165	/nfs/dbraw/zinc/27/41/65/573274165.db2.gz	XHSCULCJPHHPST-YZCDNWJKSA-N	0	0	120.151	0.560	10	30		ACEERN
CC(C)OCn1cnc(C#N)n1	306885761	573274293	/nfs/dbraw/zinc/27/42/93/573274293.db2.gz	RRAPOUZWDDSTDI-UHFFFAOYSA-N	0	0	166.184	0.532	10	30		ACEERN
C=C(C(=O)[O-])[C@@H]1CC[NH2+]C1	258276075	573274379	/nfs/dbraw/zinc/27/43/79/573274379.db2.gz	SGKZQXAYJCFGFX-ZCFIWIBFSA-N	0	0	141.170	0.237	10	30		ACEERN
C=C(C(=O)[O-])[C@H]1CC[NH2+]C1	258276073	573274391	/nfs/dbraw/zinc/27/43/91/573274391.db2.gz	SGKZQXAYJCFGFX-LURJTMIESA-N	0	0	141.170	0.237	10	30		ACEERN
CC1(C)CC(=O)C(=CNN)C(=O)C1	105594719	573274415	/nfs/dbraw/zinc/27/44/15/573274415.db2.gz	SSKKCYPZCJYCDI-UHFFFAOYSA-N	0	0	182.223	0.292	10	30		ACEERN
C#CC[C@H](NN)c1ccnc(C)c1	235752679	573274693	/nfs/dbraw/zinc/27/46/93/573274693.db2.gz	IIHPXZRGBDXQTP-JTQLQIEISA-N	0	0	175.235	0.918	10	30		ACEERN
CN(Cc1cscn1)C[C@@H]1CO1	42864633	573274847	/nfs/dbraw/zinc/27/48/47/573274847.db2.gz	OHOLBYXTZRZBSK-MRVPVSSYSA-N	0	0	184.264	0.974	10	30		ACEERN
N#C[C@@H]1CSCC[C@H]1O	258617504	573276516	/nfs/dbraw/zinc/27/65/16/573276516.db2.gz	WNRVFZXIBHOOFV-PHDIDXHHSA-N	0	0	143.211	0.624	10	30		ACEERN
COC(C)(C)[C@H]1OC=CC1=O	238330943	573276585	/nfs/dbraw/zinc/27/65/85/573276585.db2.gz	GPRWQZGTCVUTNT-ZETCQYMHSA-N	0	0	156.181	0.893	10	30		ACEERN
O=C[C@@H](O)CC[C@H]1CCCO1	116394354	573276617	/nfs/dbraw/zinc/27/66/17/573276617.db2.gz	FASCYVMAQGRTOA-JGVFFNPUSA-N	0	0	158.197	0.505	10	30		ACEERN
N#C[C@]1(NCC2CC2)CCCNC1	86161476	573276696	/nfs/dbraw/zinc/27/66/96/573276696.db2.gz	YXUFLYDQVPPJTI-SNVBAGLBSA-N	0	0	179.267	0.632	10	30		ACEERN
Cc1cnc(N)c([C@H](O)C=O)c1	116393846	573276916	/nfs/dbraw/zinc/27/69/16/573276916.db2.gz	KXTRNWHOVPQUPI-SSDOTTSWSA-N	0	0	166.180	0.205	10	30		ACEERN
C=C1C(=O)C[C@H]2C[C@@]12C(=O)OC	238324907	573291579	/nfs/dbraw/zinc/29/15/79/573291579.db2.gz	DTWITBCTXRHLNL-IMTBSYHQSA-N	0	0	166.176	0.695	10	30		ACEERN
CC[S@@+](C)CCC(=O)[O-]	238325190	573291599	/nfs/dbraw/zinc/29/15/99/573291599.db2.gz	HYZSDHMEZRMOSH-VIFPVBQESA-O	0	0	149.235	0.729	10	30		ACEERN
C=CCOC(=O)Cc1cncnc1	308329429	573291644	/nfs/dbraw/zinc/29/16/44/573291644.db2.gz	JOGUJFORPOIJLR-UHFFFAOYSA-N	0	0	178.191	0.748	10	30		ACEERN
C[NH2+][C@H](C)CC1=CC(=O)C([O-])=CC1=O	238324646	573291687	/nfs/dbraw/zinc/29/16/87/573291687.db2.gz	GBDFGERSTBUIQW-ZCFIWIBFSA-N	0	0	195.218	0.505	10	30		ACEERN
N#Cc1cnccc1OCCO	306893882	573291755	/nfs/dbraw/zinc/29/17/55/573291755.db2.gz	KFZNETAFZSUOKA-UHFFFAOYSA-N	0	0	164.164	0.324	10	30		ACEERN
CC[S@@](=O)CCN[C@H](C)C#N	217331087	573291763	/nfs/dbraw/zinc/29/17/63/573291763.db2.gz	PQOHIBRWRRQCKW-RDDDGLTNSA-N	0	0	174.269	0.257	10	30		ACEERN
C#CCN[C@H](C(=C)C)C(=O)OC	158917098	573291803	/nfs/dbraw/zinc/29/18/03/573291803.db2.gz	QVDBRSURJGVTAW-MRVPVSSYSA-N	0	0	167.208	0.327	10	30		ACEERN
C=CCN[C@@H](C(=C)C)C(=O)OC	158916086	573291860	/nfs/dbraw/zinc/29/18/60/573291860.db2.gz	NICWMVOZXURASO-QMMMGPOBSA-N	0	0	169.224	0.880	10	30		ACEERN
C#CCN[C@H](C(=C)C)C(=O)OCC	158917231	573291890	/nfs/dbraw/zinc/29/18/90/573291890.db2.gz	GBNJLVFBJOIHEW-SECBINFHSA-N	0	0	181.235	0.717	10	30		ACEERN
C[NH+](C)CC#CC#CCCC(=O)[O-]	238325278	573291906	/nfs/dbraw/zinc/29/19/06/573291906.db2.gz	JFGHHMBCVMFQHJ-UHFFFAOYSA-N	0	0	179.219	0.420	10	30		ACEERN
COc1cnc([N+](=O)[O-])cc1C#N	306896418	573291965	/nfs/dbraw/zinc/29/19/65/573291965.db2.gz	PSNBHVXQJCEEMS-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
N#Cc1c(N)ccnc1[N+](=O)[O-]	306899081	573292073	/nfs/dbraw/zinc/29/20/73/573292073.db2.gz	ZCLMEHQCHWVQEN-UHFFFAOYSA-N	0	0	164.124	0.444	10	30		ACEERN
N#C[C@@H](N)CCSC1COC1	86195710	573294924	/nfs/dbraw/zinc/29/49/24/573294924.db2.gz	WUKFBBNCJDFIMD-LURJTMIESA-N	0	0	172.253	0.359	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)CCC=O	393582145	573294365	/nfs/dbraw/zinc/29/43/65/573294365.db2.gz	KHGOOOGFJBCNTP-MRVPVSSYSA-N	0	0	182.223	0.726	10	30		ACEERN
CC[S@@+](C)CC(=O)[O-]	238325174	573294452	/nfs/dbraw/zinc/29/44/52/573294452.db2.gz	YTJLBFKNNVIVRN-QMMMGPOBSA-O	0	0	135.208	0.339	10	30		ACEERN
C=CCN[C@H](C(=C)C)C(=O)OC	158916228	573294575	/nfs/dbraw/zinc/29/45/75/573294575.db2.gz	NICWMVOZXURASO-MRVPVSSYSA-N	0	0	169.224	0.880	10	30		ACEERN
C[C@H](SC1COC1)/C(N)=N/O	86195256	573294602	/nfs/dbraw/zinc/29/46/02/573294602.db2.gz	MHGHLMLFKMTVPY-BYPYZUCNSA-N	0	0	176.241	0.253	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1cccnn1	260215162	573294678	/nfs/dbraw/zinc/29/46/78/573294678.db2.gz	WCGJVZNYZPMXCM-LURJTMIESA-N	0	0	176.179	0.118	10	30		ACEERN
CNC(=O)NC(N)=C(C)C=O	238335143	573294716	/nfs/dbraw/zinc/29/47/16/573294716.db2.gz	YTQLTDZNGJPWRW-ONEGZZNKSA-N	0	0	157.173	0.145	10	30		ACEERN
N#C[C@H](N)CCSC1COC1	86195711	573294717	/nfs/dbraw/zinc/29/47/17/573294717.db2.gz	WUKFBBNCJDFIMD-ZCFIWIBFSA-N	0	0	172.253	0.359	10	30		ACEERN
CO[C@@H]1C[C@H](C#N)[C@@H](OC)O1	238335096	573294798	/nfs/dbraw/zinc/29/47/98/573294798.db2.gz	DPQYTBQXZDLFLQ-VQVTYTSYSA-N	0	0	157.169	0.491	10	30		ACEERN
CC[C@H]1C[C@@H](C)OS1(=O)=O	223976097	573295667	/nfs/dbraw/zinc/29/56/67/573295667.db2.gz	JUCUYCJVUXACMB-RITPCOANSA-N	0	0	164.226	0.904	10	30		ACEERN
C#CCN[C@@H](C(=C)C)C(=O)OCC	158917372	573295725	/nfs/dbraw/zinc/29/57/25/573295725.db2.gz	GBNJLVFBJOIHEW-VIFPVBQESA-N	0	0	181.235	0.717	10	30		ACEERN
C=C[C@H]1CC(O)=C(C(=O)OC)C1	238336474	573295765	/nfs/dbraw/zinc/29/57/65/573295765.db2.gz	WACICLGZKAFCON-RQJHMYQMSA-N	0	0	168.192	0.941	10	30		ACEERN
N#CCCCCCn1cnc(N)n1	385283361	573295825	/nfs/dbraw/zinc/29/58/25/573295825.db2.gz	AOPDOLGFSWEMPG-UHFFFAOYSA-N	0	0	179.227	0.775	10	30		ACEERN
O=CCCSC1COC1	86195445	573295880	/nfs/dbraw/zinc/29/58/80/573295880.db2.gz	MNSCMWHXXNRJEN-UHFFFAOYSA-N	0	0	146.211	0.707	10	30		ACEERN
C=CC[C@@H](CCO)OC	118049245	573295894	/nfs/dbraw/zinc/29/58/94/573295894.db2.gz	WIVYAZMXQVRNFK-ZETCQYMHSA-N	0	0	130.187	0.960	10	30		ACEERN
CC[C@@H]1CN(CC#N)C(=O)N1C	259605755	573296014	/nfs/dbraw/zinc/29/60/14/573296014.db2.gz	WUMOYMWAXQEAOY-SSDOTTSWSA-N	0	0	167.212	0.656	10	30		ACEERN
C#CCOC(=O)C1=CN(C)CCC1	238336488	573296029	/nfs/dbraw/zinc/29/60/29/573296029.db2.gz	PMCAFLNQXRWTNM-UHFFFAOYSA-N	0	0	179.219	0.772	10	30		ACEERN
N#Cc1cc(C[NH3+])c(C(=O)[O-])cc1O	307039501	573298211	/nfs/dbraw/zinc/29/82/11/573298211.db2.gz	KAUYEKQFHQBBIS-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
C=CC[C@H](CCO)OC	118049244	573298217	/nfs/dbraw/zinc/29/82/17/573298217.db2.gz	WIVYAZMXQVRNFK-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
N#Cc1cc(C2([NH3+])CC2)c([O-])cc1O	257998922	573298226	/nfs/dbraw/zinc/29/82/26/573298226.db2.gz	GFPOXKOHLVHOMJ-UHFFFAOYSA-N	0	0	190.202	0.917	10	30		ACEERN
Cc1nccnc1-n1cc(C#N)cn1	306904845	573298241	/nfs/dbraw/zinc/29/82/41/573298241.db2.gz	VKAJDFJRNJBIDM-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C[C@H](C#N)NC(=O)c1cccnn1	260215168	573298385	/nfs/dbraw/zinc/29/83/85/573298385.db2.gz	WCGJVZNYZPMXCM-ZCFIWIBFSA-N	0	0	176.179	0.118	10	30		ACEERN
CC[C@H]1C[C@H](C)OS1(=O)=O	223975989	573298570	/nfs/dbraw/zinc/29/85/70/573298570.db2.gz	JUCUYCJVUXACMB-WDSKDSINSA-N	0	0	164.226	0.904	10	30		ACEERN
O=CC[C@H]1CC12COC2	211631135	573298606	/nfs/dbraw/zinc/29/86/06/573298606.db2.gz	GPCRDOKBVCJJPM-LURJTMIESA-N	0	0	126.155	0.612	10	30		ACEERN
CC[C@@H]1C[C@@H](C)OS1(=O)=O	223976043	573298674	/nfs/dbraw/zinc/29/86/74/573298674.db2.gz	JUCUYCJVUXACMB-PHDIDXHHSA-N	0	0	164.226	0.904	10	30		ACEERN
C=C[C@@H]1C[C@H](C(=O)OC)NC(=O)O1	238336502	573298813	/nfs/dbraw/zinc/29/88/13/573298813.db2.gz	LMOOLXQIPYMXAS-PHDIDXHHSA-N	0	0	185.179	0.213	10	30		ACEERN
N#CC[C@@H]1C[C@@H](F)CN1	116591099	573298834	/nfs/dbraw/zinc/29/88/34/573298834.db2.gz	JHJHHUJIIAEQMW-PHDIDXHHSA-N	0	0	128.150	0.600	10	30		ACEERN
CCN(CC=O)CCC#N	106398669	573298860	/nfs/dbraw/zinc/29/88/60/573298860.db2.gz	FNZMJDKRNNNVPR-UHFFFAOYSA-N	0	0	140.186	0.421	10	30		ACEERN
Cc1cc(C#N)cc(C#N)[n+]1[O-]	307031458	573298880	/nfs/dbraw/zinc/29/88/80/573298880.db2.gz	QKAHUFOMQPWIGS-UHFFFAOYSA-N	0	0	159.148	0.372	10	30		ACEERN
C=CCCOCC(=O)OC1COC1	308342248	573298936	/nfs/dbraw/zinc/29/89/36/573298936.db2.gz	RREIXNDUUFDPHG-UHFFFAOYSA-N	0	0	186.207	0.521	10	30		ACEERN
N#C[C@H]1CCCN1C(=O)C(F)F	236128250	573298973	/nfs/dbraw/zinc/29/89/73/573298973.db2.gz	LGCPKPLDNGIVMO-RXMQYKEDSA-N	0	0	174.150	0.766	10	30		ACEERN
N#Cc1cncc(N)c1F	306907425	573299189	/nfs/dbraw/zinc/29/91/89/573299189.db2.gz	CVIVHXRDNGDGNU-UHFFFAOYSA-N	0	0	137.117	0.675	10	30		ACEERN
C#Cc1cc(OC)nc(C(=O)NC)c1	238336923	573299381	/nfs/dbraw/zinc/29/93/81/573299381.db2.gz	MCFQLKSJUZEVHU-UHFFFAOYSA-N	0	0	190.202	0.431	10	30		ACEERN
C#CCN(CC=C)c1nccnc1C#N	308855857	573299401	/nfs/dbraw/zinc/29/94/01/573299401.db2.gz	OBCROUNWZNQYTC-UHFFFAOYSA-N	0	0	198.229	0.974	10	30		ACEERN
CO[C@@H]1C[C@H](O)C(=O)C(C)C1=O	238336372	573299470	/nfs/dbraw/zinc/29/94/70/573299470.db2.gz	NQTOFMAYEYRDOR-NTSWFWBYSA-N	0	0	172.180	0.167	10	30		ACEERN
Cn1cc(C[C@@]2(C#N)CCOC2)nn1	236121735	573299472	/nfs/dbraw/zinc/29/94/72/573299472.db2.gz	MMJRVNOCZSQQGF-SECBINFHSA-N	0	0	192.222	0.288	10	30		ACEERN
C=CCN1CCC[C@]([NH3+])(C(=O)[O-])C1	259410148	573302282	/nfs/dbraw/zinc/30/22/82/573302282.db2.gz	SEWUBBQVSOQWCM-SECBINFHSA-N	0	0	184.239	0.050	10	30		ACEERN
C#C[C@H](C)NCc1ccc(OC)nn1	308548091	573302408	/nfs/dbraw/zinc/30/24/08/573302408.db2.gz	OUMSULORFJOQJY-QMMMGPOBSA-N	0	0	191.234	0.597	10	30		ACEERN
C#C[C@@H](C)NCc1ccc(OC)nn1	308548090	573302446	/nfs/dbraw/zinc/30/24/46/573302446.db2.gz	OUMSULORFJOQJY-MRVPVSSYSA-N	0	0	191.234	0.597	10	30		ACEERN
COCCCn1cc(C(N)=NO)cn1	308548369	573302481	/nfs/dbraw/zinc/30/24/81/573302481.db2.gz	QMJUUQSLJVPOGI-UHFFFAOYSA-N	0	0	198.226	0.014	10	30		ACEERN
C#Cc1c(C)[nH]ccc1=O	209767770	573302559	/nfs/dbraw/zinc/30/25/59/573302559.db2.gz	VJFCZYQPKRGGSF-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
C/C=C/C=NNC(N)=S	254589983	573302690	/nfs/dbraw/zinc/30/26/90/573302690.db2.gz	OWTTWSQTSRNFHY-HTDRKYIHSA-N	0	0	143.215	0.382	10	30		ACEERN
N#Cc1cnn(Cc2cccnc2)c1N	238642230	573302817	/nfs/dbraw/zinc/30/28/17/573302817.db2.gz	JVHRBUCRNSKEDC-UHFFFAOYSA-N	0	0	199.217	0.780	10	30		ACEERN
CO[C@H]1C=CC(=O)C=C[C@H]1O	238339001	573302830	/nfs/dbraw/zinc/30/28/30/573302830.db2.gz	VVGBQSGKOSLPNG-SFYZADRCSA-N	0	0	154.165	0.057	10	30		ACEERN
C=CCNC(=O)Cc1cnccn1	308343364	573302882	/nfs/dbraw/zinc/30/28/82/573302882.db2.gz	SHHLZCGGISZTAX-UHFFFAOYSA-N	0	0	177.207	0.321	10	30		ACEERN
N[C@H](CS)C(=O)Oc1ccccn1	215137082	573303122	/nfs/dbraw/zinc/30/31/22/573303122.db2.gz	VHUJYLNPAJDFIP-ZCFIWIBFSA-N	0	0	198.247	0.244	10	30		ACEERN
C#CC[C@@H](NN)c1ccc(OC)nc1	308547652	573303157	/nfs/dbraw/zinc/30/31/57/573303157.db2.gz	WGHKYYMEAAJRND-SECBINFHSA-N	0	0	191.234	0.618	10	30		ACEERN
CCCCN1CC[C@@](N)(C#N)C1	259409993	573303187	/nfs/dbraw/zinc/30/31/87/573303187.db2.gz	MUCLFZBESIOQHD-SECBINFHSA-N	0	0	167.256	0.713	10	30		ACEERN
O=CC[C@H]1CCOCCO1	257993401	573303196	/nfs/dbraw/zinc/30/31/96/573303196.db2.gz	KXWYKOZVUOUYOU-ZETCQYMHSA-N	0	0	144.170	0.381	10	30		ACEERN
CO[C@H]1C=C(Cl)C(=O)[C@H]1O	238338887	573303223	/nfs/dbraw/zinc/30/32/23/573303223.db2.gz	XAIDFYFXKRRQQF-NJGYIYPDSA-N	0	0	162.572	0.068	10	30		ACEERN
C=C[C@@H]1OC(=O)C=C1NCOC	238338602	573303273	/nfs/dbraw/zinc/30/32/73/573303273.db2.gz	MXLIDOUZNXMXCE-ZETCQYMHSA-N	0	0	169.180	0.175	10	30		ACEERN
Nc1ccc(CNC(=O)C=NO)cc1	393583486	573303289	/nfs/dbraw/zinc/30/32/89/573303289.db2.gz	MJGOBVVCYOYRCX-UHFFFAOYSA-N	0	0	193.206	0.345	10	30		ACEERN
CCCCN1CC[C@](N)(C#N)C1	259409995	573303379	/nfs/dbraw/zinc/30/33/79/573303379.db2.gz	MUCLFZBESIOQHD-VIFPVBQESA-N	0	0	167.256	0.713	10	30		ACEERN
C=C[C@H]1OC(=O)C=C1NCOC	238338586	573303407	/nfs/dbraw/zinc/30/34/07/573303407.db2.gz	MXLIDOUZNXMXCE-SSDOTTSWSA-N	0	0	169.180	0.175	10	30		ACEERN
N#Cc1cccc(-c2cc(=O)[nH][nH]2)c1	157402667	573303425	/nfs/dbraw/zinc/30/34/25/573303425.db2.gz	UDIKEGHRWBNCBY-UHFFFAOYSA-N	0	0	185.186	0.782	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1OCC[C@H]1C	132521005	573313904	/nfs/dbraw/zinc/31/39/04/573313904.db2.gz	IKQMGJZHIWFEGN-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
COC(=O)/C=C/C#CCCO	238344758	573313233	/nfs/dbraw/zinc/31/32/33/573313233.db2.gz	BLSJRNQAADJWNK-GQCTYLIASA-N	0	0	154.165	0.101	10	30		ACEERN
Cc1c[nH]c(C2(C#N)COC2)n1	259083129	573313283	/nfs/dbraw/zinc/31/32/83/573313283.db2.gz	LYLRJTLLHFRPHH-UHFFFAOYSA-N	0	0	163.180	0.510	10	30		ACEERN
Cc1ccn(-c2ccc(C#N)nn2)n1	306914032	573313293	/nfs/dbraw/zinc/31/32/93/573313293.db2.gz	UQYCLGQCLUVFCP-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1OCC[C@@H]1C	132521202	573313427	/nfs/dbraw/zinc/31/34/27/573313427.db2.gz	IKQMGJZHIWFEGN-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
Cn1c(C#N)c(N)c2cncnc21	259414748	573313447	/nfs/dbraw/zinc/31/34/47/573313447.db2.gz	RZKPAVUCYPFFNM-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
N#Cc1ccccc1C(=O)NO	307062347	573313507	/nfs/dbraw/zinc/31/35/07/573313507.db2.gz	NXELGKDRGRNYLZ-UHFFFAOYSA-N	0	0	162.148	0.677	10	30		ACEERN
C=CCN1CCOC[C@H]1CCO	259414579	573313558	/nfs/dbraw/zinc/31/35/58/573313558.db2.gz	SOCSLUHMSNHDHD-SECBINFHSA-N	0	0	171.240	0.256	10	30		ACEERN
COCO[C@@H](C)[C@@H](C)C=O	238346290	573313688	/nfs/dbraw/zinc/31/36/88/573313688.db2.gz	LOEYBPGETNMIDD-BQBZGAKWSA-N	0	0	146.186	0.830	10	30		ACEERN
CN1CCC[C@@H]1C(F)(F)C=O	258627572	573313756	/nfs/dbraw/zinc/31/37/56/573313756.db2.gz	XIJGKNVWAUPPMX-ZCFIWIBFSA-N	0	0	163.167	0.915	10	30		ACEERN
C=C[C@@H]1C=CC(=O)N[C@@H]1C(=O)OC	238345004	573313784	/nfs/dbraw/zinc/31/37/84/573313784.db2.gz	FWZLRXORWWUYOE-SVRRBLITSA-N	0	0	181.191	0.016	10	30		ACEERN
OCC#C[C@@H]1CCSC1	258000959	573314509	/nfs/dbraw/zinc/31/45/09/573314509.db2.gz	AJQKQCJZDZJEAJ-SSDOTTSWSA-N	0	0	142.223	0.735	10	30		ACEERN
C#CCC[C@@H](OC(N)=O)[C@H](O)C=C	212567778	573314540	/nfs/dbraw/zinc/31/45/40/573314540.db2.gz	JDFDWADZBDDCAW-HTQZYQBOSA-N	0	0	183.207	0.411	10	30		ACEERN
C#Cc1cc(=O)c(C)c[nH]1	209760783	573314599	/nfs/dbraw/zinc/31/45/99/573314599.db2.gz	IDWVVKHXSFBHAI-UHFFFAOYSA-N	0	0	133.150	0.665	10	30		ACEERN
Cn1cnnc1-c1cc(C#N)c[nH]1	74309751	573314693	/nfs/dbraw/zinc/31/46/93/573314693.db2.gz	VSCYUAREOIFXID-UHFFFAOYSA-N	0	0	173.179	0.682	10	30		ACEERN
O=CC[C@@H]1CC=C[C@@H]1O	224011584	573314694	/nfs/dbraw/zinc/31/46/94/573314694.db2.gz	QVNUECSBGJGDNB-BQBZGAKWSA-N	0	0	126.155	0.512	10	30		ACEERN
N#Cc1c[nH]nc1Cc1ncco1	74309340	573314787	/nfs/dbraw/zinc/31/47/87/573314787.db2.gz	SODSYSPEOOJMFS-UHFFFAOYSA-N	0	0	174.163	0.860	10	30		ACEERN
CN1CC[C@@H](C#N)OC1=O	259414589	573314845	/nfs/dbraw/zinc/31/48/45/573314845.db2.gz	SOEFJMIAEWCKIK-YFKPBYRVSA-N	0	0	140.142	0.351	10	30		ACEERN
N#CCC(CCO)CCO	117029757	573314967	/nfs/dbraw/zinc/31/49/67/573314967.db2.gz	FENYLDYMNSIGSJ-UHFFFAOYSA-N	0	0	143.186	0.281	10	30		ACEERN
Cc1ncc(CO)c(C#N)c1O	221375648	573315007	/nfs/dbraw/zinc/31/50/07/573315007.db2.gz	PXGIQOJNOVZKOF-UHFFFAOYSA-N	0	0	164.164	0.460	10	30		ACEERN
COC1=C(OC)C(=O)[C@@H](OC)C1	238342163	573324228	/nfs/dbraw/zinc/32/42/28/573324228.db2.gz	LFZDMKVJGMNTGW-YFKPBYRVSA-N	0	0	172.180	0.479	10	30		ACEERN
Cc1ccc([C@@H](C)NC(N)N=N)o1	82955581	573324293	/nfs/dbraw/zinc/32/42/93/573324293.db2.gz	YENBMJXSWTWVBX-ZCFIWIBFSA-N	0	0	182.227	0.427	10	30		ACEERN
COc1ccc(C#N)c2c1CNC2=O	238341857	573324305	/nfs/dbraw/zinc/32/43/05/573324305.db2.gz	JLLCKISRGMQRCS-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
C=C1C2NN(C(=O)NC)C1C2=C	238342425	573324320	/nfs/dbraw/zinc/32/43/20/573324320.db2.gz	PAVCGGRGOGJRAJ-UHFFFAOYSA-N	0	0	165.196	0.009	10	30		ACEERN
COC1=CC(=O)[C@@H](OC)C1	238342181	573324334	/nfs/dbraw/zinc/32/43/34/573324334.db2.gz	DMNRSKYYGWPZNU-ZETCQYMHSA-N	0	0	142.154	0.505	10	30		ACEERN
CC[C@@H](NC(N)N=N)c1cccs1	82955636	573324361	/nfs/dbraw/zinc/32/43/61/573324361.db2.gz	WGDVJAYNRONNFC-ZCFIWIBFSA-N	0	0	198.295	0.977	10	30		ACEERN
N=NC(N)N1CCC[C@H]1C1CCCC1	82955364	573324398	/nfs/dbraw/zinc/32/43/98/573324398.db2.gz	RINSKQAKIGUMCJ-VIFPVBQESA-N	0	0	196.298	0.829	10	30		ACEERN
COC1=C(C)C[C@H](OC)C1=O	238341882	573324406	/nfs/dbraw/zinc/32/44/06/573324406.db2.gz	BEXFMDNBPBTFIY-LURJTMIESA-N	0	0	156.181	0.895	10	30		ACEERN
CCC[C@@H](CC)NC(N)N=N	82955529	573324435	/nfs/dbraw/zinc/32/44/35/573324435.db2.gz	KRUSZQYNNBXVTK-ZCFIWIBFSA-N	0	0	158.249	0.343	10	30		ACEERN
N#CCC1(C=O)CC1	78013698	573324460	/nfs/dbraw/zinc/32/44/60/573324460.db2.gz	WETCYLZJPYQRMI-UHFFFAOYSA-N	0	0	109.128	0.879	10	30		ACEERN
N=NC(N)NCCc1cccs1	82955443	573324525	/nfs/dbraw/zinc/32/45/25/573324525.db2.gz	YISASFLGVXXMIV-UHFFFAOYSA-N	0	0	184.268	0.069	10	30		ACEERN
CO[C@H](C=O)[C@H](C)CC#N	222660185	573324542	/nfs/dbraw/zinc/32/45/42/573324542.db2.gz	BJTSFUBZAHPIHG-RNFRBKRXSA-N	0	0	141.170	0.750	10	30		ACEERN
C[C@@H]1CCCC[C@@H]1N(C)C(N)N=N	82955332	573324569	/nfs/dbraw/zinc/32/45/69/573324569.db2.gz	MHVHYXCDANNWDE-SFYZADRCSA-N	0	0	184.287	0.685	10	30		ACEERN
Cc1cc(=O)n(CC=O)cc1[N+](=O)[O-]	86237571	573324570	/nfs/dbraw/zinc/32/45/70/573324570.db2.gz	GUPYTRXRKIVRTC-UHFFFAOYSA-N	0	0	196.162	0.264	10	30		ACEERN
CN(Cc1ccc(F)cc1)C(N)N=N	82955244	573324596	/nfs/dbraw/zinc/32/45/96/573324596.db2.gz	GISDRYQFOSNBFA-UHFFFAOYSA-N	0	0	196.229	0.446	10	30		ACEERN
CO[C@@H](C=O)[C@H](C)CC#N	222660254	573324702	/nfs/dbraw/zinc/32/47/02/573324702.db2.gz	BJTSFUBZAHPIHG-RQJHMYQMSA-N	0	0	141.170	0.750	10	30		ACEERN
C[C@H](NC(N)N=N)c1cccs1	82955484	573324770	/nfs/dbraw/zinc/32/47/70/573324770.db2.gz	VXFALQKKAABXGT-YFKPBYRVSA-N	0	0	184.268	0.587	10	30		ACEERN
C[C@@H](c1cccs1)N(C)C(N)N=N	82955297	573324776	/nfs/dbraw/zinc/32/47/76/573324776.db2.gz	FBTCZPJKNFXOJL-LURJTMIESA-N	0	0	198.295	0.929	10	30		ACEERN
N=NC(N)NCc1ccccc1F	82955444	573324803	/nfs/dbraw/zinc/32/48/03/573324803.db2.gz	YRYGKJJMRSJLAP-UHFFFAOYSA-N	0	0	182.202	0.104	10	30		ACEERN
Cc1cccc(CN(C)C(N)N=N)c1	82955241	573324820	/nfs/dbraw/zinc/32/48/20/573324820.db2.gz	KWVGYRPPRGMKAH-UHFFFAOYSA-N	0	0	192.266	0.615	10	30		ACEERN
N=NC(N)NCCc1ccccc1F	82955434	573324846	/nfs/dbraw/zinc/32/48/46/573324846.db2.gz	FMMUGMNVFDCXAO-UHFFFAOYSA-N	0	0	196.229	0.146	10	30		ACEERN
CCN(c1ccccc1F)C(N)N=N	82955382	573325637	/nfs/dbraw/zinc/32/56/37/573325637.db2.gz	UHHYFFDWOYVCNL-UHFFFAOYSA-N	0	0	196.229	0.840	10	30		ACEERN
C[C@H]1CCCC[C@H]1N(C)C(N)N=N	82955335	573324907	/nfs/dbraw/zinc/32/49/07/573324907.db2.gz	MHVHYXCDANNWDE-JGVFFNPUSA-N	0	0	184.287	0.685	10	30		ACEERN
Cc1ccc(CNC(N)N=N)s1	82955525	573324939	/nfs/dbraw/zinc/32/49/39/573324939.db2.gz	BAGVLHGBHGAPJO-UHFFFAOYSA-N	0	0	184.268	0.335	10	30		ACEERN
Cc1ccccc1N(C)C(N)N=N	82955377	573324947	/nfs/dbraw/zinc/32/49/47/573324947.db2.gz	ZVYHXQQSENMTLC-UHFFFAOYSA-N	0	0	178.239	0.620	10	30		ACEERN
N=NC(N)NC1CCCCCC1	82955457	573324994	/nfs/dbraw/zinc/32/49/94/573324994.db2.gz	HWBKCZDPHCQIQH-UHFFFAOYSA-N	0	0	170.260	0.487	10	30		ACEERN
CC(C)(C)C1CCN(C(N)N=N)CC1	82955384	573325029	/nfs/dbraw/zinc/32/50/29/573325029.db2.gz	AGEAWPNHZGQUNZ-UHFFFAOYSA-N	0	0	198.314	0.933	10	30		ACEERN
C[C@@H]1CCC[C@@H](N(C)C(N)N=N)C1	82955284	573325067	/nfs/dbraw/zinc/32/50/67/573325067.db2.gz	DEGGBRDMNUJCIH-HTQZYQBOSA-N	0	0	184.287	0.685	10	30		ACEERN
C[C@@H](NC(N)N=N)c1ccco1	82955479	573325077	/nfs/dbraw/zinc/32/50/77/573325077.db2.gz	QPWJZCBWNXTBET-RXMQYKEDSA-N	0	0	168.200	0.119	10	30		ACEERN
C[C@H]1[C@H](C)CCCN1C(N)N=N	82955387	573325086	/nfs/dbraw/zinc/32/50/86/573325086.db2.gz	DRGNQLGFOFOHLX-RQJHMYQMSA-N	0	0	170.260	0.295	10	30		ACEERN
COC(=O)c1sccc1O	117213217	573325105	/nfs/dbraw/zinc/32/51/05/573325105.db2.gz	OPMQXFGKUMTZGP-YFKPBYRVSA-N	0	0	158.178	0.358	10	30		ACEERN
CC[C@H]1CCCN1C(N)N=N	82955233	573325211	/nfs/dbraw/zinc/32/52/11/573325211.db2.gz	PJTUJYCZSGWGFN-LURJTMIESA-N	0	0	156.233	0.049	10	30		ACEERN
CC[C@H](NC(N)N=N)c1ccccc1	82955521	573325231	/nfs/dbraw/zinc/32/52/31/573325231.db2.gz	GYTONYBTPQNRSZ-VIFPVBQESA-N	0	0	192.266	0.916	10	30		ACEERN
C=C[C@@H]1C[C@@H](C(=O)OC)NC(=O)O1	238344312	573325286	/nfs/dbraw/zinc/32/52/86/573325286.db2.gz	LMOOLXQIPYMXAS-RITPCOANSA-N	0	0	185.179	0.213	10	30		ACEERN
C=C1C(=O)[C@H](C)C[C@H]1C(=O)OC	238343986	573325323	/nfs/dbraw/zinc/32/53/23/573325323.db2.gz	NCPKZJIFWTZZNJ-IYSWYEEDSA-N	0	0	168.192	0.941	10	30		ACEERN
COC(=O)c1sccc1O	117213215	573325404	/nfs/dbraw/zinc/32/54/04/573325404.db2.gz	OPMQXFGKUMTZGP-RXMQYKEDSA-N	0	0	158.178	0.358	10	30		ACEERN
CCC1CCC(CNC(N)N=N)CC1	82955399	573325436	/nfs/dbraw/zinc/32/54/36/573325436.db2.gz	PXPVUVYCWYLMJX-UHFFFAOYSA-N	0	0	198.314	0.981	10	30		ACEERN
C[C@H](NC(N)N=N)c1ccccc1F	82955642	573325447	/nfs/dbraw/zinc/32/54/47/573325447.db2.gz	KREQVAQBDSGKER-LURJTMIESA-N	0	0	196.229	0.665	10	30		ACEERN
C[C@H](NC(N)N=N)c1ccco1	82955478	573325626	/nfs/dbraw/zinc/32/56/26/573325626.db2.gz	QPWJZCBWNXTBET-YFKPBYRVSA-N	0	0	168.200	0.119	10	30		ACEERN
Cc1nn(C)c(C)c1CC=O	82954676	573325663	/nfs/dbraw/zinc/32/56/63/573325663.db2.gz	CLZBJHDBVPJFPH-UHFFFAOYSA-N	0	0	152.197	0.778	10	30		ACEERN
C[C@@H]1CCCC[C@H]1N(C)C(N)N=N	82955334	573325692	/nfs/dbraw/zinc/32/56/92/573325692.db2.gz	MHVHYXCDANNWDE-HTQZYQBOSA-N	0	0	184.287	0.685	10	30		ACEERN
C=C[C@@H]1CCC(=O)[C@H]1O	222660317	573325756	/nfs/dbraw/zinc/32/57/56/573325756.db2.gz	OEICKBIRJLBOLY-VDTYLAMSSA-N	0	0	126.155	0.512	10	30		ACEERN
COC1(CC=O)CCOCC1	258629606	573325762	/nfs/dbraw/zinc/32/57/62/573325762.db2.gz	XQKZLBLACPCVSR-UHFFFAOYSA-N	0	0	158.197	0.771	10	30		ACEERN
Cc1ccc(N(C)C(N)N=N)cc1	82955379	573325782	/nfs/dbraw/zinc/32/57/82/573325782.db2.gz	OHCAVWGLUIFCSV-UHFFFAOYSA-N	0	0	178.239	0.620	10	30		ACEERN
Cn1nc2c(c1C#N)CCOC2	258629594	573325786	/nfs/dbraw/zinc/32/57/86/573325786.db2.gz	XPVBZLKMMNUCIC-UHFFFAOYSA-N	0	0	163.180	0.364	10	30		ACEERN
CCc1ccc(N(C)C(N)N=N)cc1	82955373	573325787	/nfs/dbraw/zinc/32/57/87/573325787.db2.gz	AITDONQSIWLVKN-UHFFFAOYSA-N	0	0	192.266	0.874	10	30		ACEERN
CC[C@H](C)[C@H](C)NC(N)N=N	82955647	573325801	/nfs/dbraw/zinc/32/58/01/573325801.db2.gz	DROJRZOZWSYWLC-WDSKDSINSA-N	0	0	158.249	0.199	10	30		ACEERN
C#C[C@@H](NN)[C@H](OCC)C(C)(C)C	124819228	573325807	/nfs/dbraw/zinc/32/58/07/573325807.db2.gz	YNXGNHORCZWBDN-BDAKNGLRSA-N	0	0	184.283	0.903	10	30		ACEERN
CC1(NC(N)N=N)CCCC1	82955625	573325825	/nfs/dbraw/zinc/32/58/25/573325825.db2.gz	YAYQLTXWIJIAGW-UHFFFAOYSA-N	0	0	156.233	0.097	10	30		ACEERN
C#CC[C@H](CC)NC(=O)[C@@H]1CCOC1	126078530	573325869	/nfs/dbraw/zinc/32/58/69/573325869.db2.gz	DDGRYLIIVFYHAG-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
NC(=[NH2+])Nc1cccc(CC(=O)[O-])c1	197315143	573325892	/nfs/dbraw/zinc/32/58/92/573325892.db2.gz	ABUUUPMVTMNEMW-UHFFFAOYSA-N	0	0	193.206	0.219	10	30		ACEERN
N#C[C@H]1C[C@H]1c1ncno1	236157388	573326060	/nfs/dbraw/zinc/32/60/60/573326060.db2.gz	WWRWAIDOCCPTII-RFZPGFLSSA-N	0	0	135.126	0.697	10	30		ACEERN
CCOc1nccc([C@@H](O)C=O)c1F	308552845	573326081	/nfs/dbraw/zinc/32/60/81/573326081.db2.gz	QVXHRRNNLJZRCW-ZETCQYMHSA-N	0	0	199.181	0.852	10	30		ACEERN
CCC[C@H](O)CC#C[C@@H](C)O	143605484	573326230	/nfs/dbraw/zinc/32/62/30/573326230.db2.gz	RVIRVNNWQWNDNF-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
C1CO[C@H]([C@@H]2CO2)C1	117162313	573326240	/nfs/dbraw/zinc/32/62/40/573326240.db2.gz	VONIIIGNMROHOI-WDSKDSINSA-N	0	0	114.144	0.564	10	30		ACEERN
N#CCCCc1nnc[nH]1	259418347	573326451	/nfs/dbraw/zinc/32/64/51/573326451.db2.gz	MVWOECRQNBYAHF-UHFFFAOYSA-N	0	0	136.158	0.651	10	30		ACEERN
C[C@H]1CN(C(N)N=N)C[C@H](C)S1	82955989	573326463	/nfs/dbraw/zinc/32/64/63/573326463.db2.gz	NCSMDXPSDGMVLJ-WDSKDSINSA-N	0	0	188.300	0.001	10	30		ACEERN
N#CCCCc1nc(N)n[nH]1	259418340	573326480	/nfs/dbraw/zinc/32/64/80/573326480.db2.gz	MVNYTEICWDKYPA-UHFFFAOYSA-N	0	0	151.173	0.233	10	30		ACEERN
C[C@H](CO)Cn1cnc(C#N)c1C#N	135533056	573326486	/nfs/dbraw/zinc/32/64/86/573326486.db2.gz	OERMXMZNTUKNQW-ZETCQYMHSA-N	0	0	190.206	0.255	10	30		ACEERN
C[C@@H](CO)Cn1cnc(C#N)c1C#N	135533075	573326666	/nfs/dbraw/zinc/32/66/66/573326666.db2.gz	OERMXMZNTUKNQW-SSDOTTSWSA-N	0	0	190.206	0.255	10	30		ACEERN
C#CC[C@H](C(=O)OC)[C@@H](C)O	238344115	573326682	/nfs/dbraw/zinc/32/66/82/573326682.db2.gz	JBSZYFZHGSOBGJ-RQJHMYQMSA-N	0	0	156.181	0.180	10	30		ACEERN
C#CC[C@H](CC)NC(=O)COC	126080782	573326705	/nfs/dbraw/zinc/32/67/05/573326705.db2.gz	HYSQXCNRSOVOOA-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
COc1ccc(C#N)nc1[N+](=O)[O-]	238343690	573326767	/nfs/dbraw/zinc/32/67/67/573326767.db2.gz	OWPHHSFBHBKTLD-UHFFFAOYSA-N	0	0	179.135	0.870	10	30		ACEERN
C[C@@H]1CCC[C@H](CCNC(N)N=N)C1	82955996	573326789	/nfs/dbraw/zinc/32/67/89/573326789.db2.gz	VASVJQUZRBOYMN-RKDXNWHRSA-N	0	0	198.314	0.981	10	30		ACEERN
CO[C@@H]1O[C@@H](C)C(=O)C=C1C	238344135	573326795	/nfs/dbraw/zinc/32/67/95/573326795.db2.gz	LYXZBLLMWVSYLA-POYBYMJQSA-N	0	0	156.181	0.893	10	30		ACEERN
C[C@@H]1CC(NC(N)N=N)C[C@@H](C)C1	82956055	573326835	/nfs/dbraw/zinc/32/68/35/573326835.db2.gz	BUYFAYFJPOJNPZ-BQBZGAKWSA-N	0	0	184.287	0.589	10	30		ACEERN
O=CCc1ncccc1F	117187199	573326884	/nfs/dbraw/zinc/32/68/84/573326884.db2.gz	LBQKYMISHNQAST-UHFFFAOYSA-N	0	0	139.129	0.962	10	30		ACEERN
C[C@@H](NC(N)N=N)C1CCCC1	82955987	573326885	/nfs/dbraw/zinc/32/68/85/573326885.db2.gz	NVNCGBMLDSFPHJ-ZCFIWIBFSA-N	0	0	170.260	0.343	10	30		ACEERN
COCCCn1nccc1[C@@H](O)C=O	308550367	573326950	/nfs/dbraw/zinc/32/69/50/573326950.db2.gz	PSMFWDYJZRKJQU-VIFPVBQESA-N	0	0	198.222	0.152	10	30		ACEERN
C=C[C@]1(C#N)C[C@@H]1C(=O)OC	238344165	573326980	/nfs/dbraw/zinc/32/69/80/573326980.db2.gz	VDCQXLDYNMEFCR-HTRCEHHLSA-N	0	0	151.165	0.875	10	30		ACEERN
C[C@H]1CC(NC(N)N=N)C[C@H](C)C1	82956056	573327088	/nfs/dbraw/zinc/32/70/88/573327088.db2.gz	BUYFAYFJPOJNPZ-RNFRBKRXSA-N	0	0	184.287	0.589	10	30		ACEERN
C=C[C@@H]1OCCC[C@@H]1OCCO	238646015	573328543	/nfs/dbraw/zinc/32/85/43/573328543.db2.gz	CVWQAPPKXZLGHO-IUCAKERBSA-N	0	0	172.224	0.729	10	30		ACEERN
C[C@@H]1CCC[C@@H](CCNC(N)N=N)C1	82955998	573328567	/nfs/dbraw/zinc/32/85/67/573328567.db2.gz	VASVJQUZRBOYMN-BDAKNGLRSA-N	0	0	198.314	0.981	10	30		ACEERN
COC(=O)[C@@H](C)n1ncc(C#N)c1N	238343428	573328665	/nfs/dbraw/zinc/32/86/65/573328665.db2.gz	ZAXKZOLSZJZMSB-RXMQYKEDSA-N	0	0	194.194	0.071	10	30		ACEERN
COc1cncc(C#N)c1OC	238344217	573328682	/nfs/dbraw/zinc/32/86/82/573328682.db2.gz	UWSNHBKWMJRMLZ-UHFFFAOYSA-N	0	0	164.164	0.970	10	30		ACEERN
C1CO[C@@H]([C@@H]2CO2)C1	117162319	573328720	/nfs/dbraw/zinc/32/87/20/573328720.db2.gz	VONIIIGNMROHOI-RITPCOANSA-N	0	0	114.144	0.564	10	30		ACEERN
CC[C@H]1CCCN(C(N)N=N)CC1	82956006	573328771	/nfs/dbraw/zinc/32/87/71/573328771.db2.gz	PGTBMGTYCCECKI-QMMMGPOBSA-N	0	0	184.287	0.687	10	30		ACEERN
CC[C@H]1CCC[C@@H](NC(N)N=N)C1	82956064	573328831	/nfs/dbraw/zinc/32/88/31/573328831.db2.gz	VXRNMQQWEXFWEV-JGVFFNPUSA-N	0	0	184.287	0.733	10	30		ACEERN
C1CO[C@@H]([C@H]2CO2)C1	117162322	573328865	/nfs/dbraw/zinc/32/88/65/573328865.db2.gz	VONIIIGNMROHOI-PHDIDXHHSA-N	0	0	114.144	0.564	10	30		ACEERN
CSCCn1cnc(C#N)c1C#N	135533026	573328878	/nfs/dbraw/zinc/32/88/78/573328878.db2.gz	JVISUCBNZNUDEX-UHFFFAOYSA-N	0	0	192.247	0.989	10	30		ACEERN
C[C@H]1C[C@@H](NC(N)N=N)CC[C@H]1C	82956057	573328882	/nfs/dbraw/zinc/32/88/82/573328882.db2.gz	WQLYJXJFFNKQAU-CSMHCCOUSA-N	0	0	184.287	0.589	10	30		ACEERN
CC(C)[C@@H](C)CNC(N)N=N	82956039	573328898	/nfs/dbraw/zinc/32/88/98/573328898.db2.gz	PZXWBCQNQPURAS-LURJTMIESA-N	0	0	158.249	0.057	10	30		ACEERN
C#CC[C@H](C(=O)OC)[C@H](C)O	238344128	573328915	/nfs/dbraw/zinc/32/89/15/573328915.db2.gz	JBSZYFZHGSOBGJ-BQBZGAKWSA-N	0	0	156.181	0.180	10	30		ACEERN
CC(C)[C@H]1CCCN(C(N)N=N)CC1	82956010	573329058	/nfs/dbraw/zinc/32/90/58/573329058.db2.gz	WQSGCKWBNXXBQH-VIFPVBQESA-N	0	0	198.314	0.933	10	30		ACEERN
CC(=O)CCC(=O)/C=C1\CCC(=O)N1	308349230	573329197	/nfs/dbraw/zinc/32/91/97/573329197.db2.gz	ZOMPVNQEIBWQSW-SOFGYWHQSA-N	0	0	195.218	0.719	10	30		ACEERN
CC(C)CSC(=NO)C(N)=O	393515573	573329201	/nfs/dbraw/zinc/32/92/01/573329201.db2.gz	BTEVCJUXGSEZKE-UHFFFAOYSA-N	0	0	176.241	0.649	10	30		ACEERN
CCC[C@H](O)CC#C[C@H](C)O	143605884	573329223	/nfs/dbraw/zinc/32/92/23/573329223.db2.gz	RVIRVNNWQWNDNF-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
C[C@@H]1CC[C@H](NC(N)N=N)[C@H](C)C1	82955977	573329254	/nfs/dbraw/zinc/32/92/54/573329254.db2.gz	UPJAFSJCNCOLRJ-PRJMDXOYSA-N	0	0	184.287	0.589	10	30		ACEERN
C[C@@H]1O[C@H](C)C=CC1=O	117154663	573329367	/nfs/dbraw/zinc/32/93/67/573329367.db2.gz	ZJTOOLLBLOGTDH-RITPCOANSA-N	0	0	126.155	0.919	10	30		ACEERN
C[C@@H]1CN(C(N)N=N)C[C@@H](C)S1	82955990	573329461	/nfs/dbraw/zinc/32/94/61/573329461.db2.gz	NCSMDXPSDGMVLJ-PHDIDXHHSA-N	0	0	188.300	0.001	10	30		ACEERN
C[C@H]1CCC[C@H](CCNC(N)N=N)C1	82955997	573329520	/nfs/dbraw/zinc/32/95/20/573329520.db2.gz	VASVJQUZRBOYMN-DTWKUNHWSA-N	0	0	198.314	0.981	10	30		ACEERN
CC[C@@H]1CCCN(C(N)N=N)CC1	82956005	573329700	/nfs/dbraw/zinc/32/97/00/573329700.db2.gz	PGTBMGTYCCECKI-MRVPVSSYSA-N	0	0	184.287	0.687	10	30		ACEERN
C[C@H](NC(N)N=N)C1CCCC1	82955986	573329754	/nfs/dbraw/zinc/32/97/54/573329754.db2.gz	NVNCGBMLDSFPHJ-LURJTMIESA-N	0	0	170.260	0.343	10	30		ACEERN
C=CCn1nnnc1SC1COC1	308349216	573329769	/nfs/dbraw/zinc/32/97/69/573329769.db2.gz	XMSPZTBXMXBWHI-UHFFFAOYSA-N	0	0	198.251	0.350	10	30		ACEERN
Cc1csc([C@@H](C)NC(N)N=N)n1	82956031	573329793	/nfs/dbraw/zinc/32/97/93/573329793.db2.gz	BRJZMUUGWOSKNR-RXMQYKEDSA-N	0	0	199.283	0.291	10	30		ACEERN
CO[C@H]1C(=O)CC[C@H]1CC#N	238358594	573329801	/nfs/dbraw/zinc/32/98/01/573329801.db2.gz	IURSERASHWCOJY-POYBYMJQSA-N	0	0	153.181	0.894	10	30		ACEERN
C[C@H]1C[C@H](NC(N)N=N)CC[C@H]1C	82956059	573329820	/nfs/dbraw/zinc/32/98/20/573329820.db2.gz	WQLYJXJFFNKQAU-GJMOJQLCSA-N	0	0	184.287	0.589	10	30		ACEERN
CC(N)=C1C[C@@H]2OC(C)(C)O[C@H]2C1=O	308348799	573329834	/nfs/dbraw/zinc/32/98/34/573329834.db2.gz	SDEZVZPRNFCBQK-SPKZNMDWSA-N	0	0	197.234	0.712	10	30		ACEERN
COCCCn1nccc1[C@H](O)C=O	308550364	573329853	/nfs/dbraw/zinc/32/98/53/573329853.db2.gz	PSMFWDYJZRKJQU-SECBINFHSA-N	0	0	198.222	0.152	10	30		ACEERN
CC(C)[C@H](C)CNC(N)N=N	82956040	573330066	/nfs/dbraw/zinc/33/00/66/573330066.db2.gz	PZXWBCQNQPURAS-ZCFIWIBFSA-N	0	0	158.249	0.057	10	30		ACEERN
CNC(=O)OCc1cccc(C#N)n1	238358012	573331323	/nfs/dbraw/zinc/33/13/23/573331323.db2.gz	USHPWDODNJTXOQ-UHFFFAOYSA-N	0	0	191.190	0.809	10	30		ACEERN
COC1(F)C=CC(=O)C=C1	238359511	573331399	/nfs/dbraw/zinc/33/13/99/573331399.db2.gz	ZVURIKDRPMZEQO-UHFFFAOYSA-N	0	0	142.129	0.994	10	30		ACEERN
CC(=O)N[C@H](C=O)C(C)C	78039966	573331436	/nfs/dbraw/zinc/33/14/36/573331436.db2.gz	XGQSVYQUYAIRFA-SSDOTTSWSA-N	0	0	143.186	0.346	10	30		ACEERN
C[C@H]1OCC[C@@H]1C#N	86245132	573331468	/nfs/dbraw/zinc/33/14/68/573331468.db2.gz	BONJSTPZAYYRDZ-PHDIDXHHSA-N	0	0	111.144	0.935	10	30		ACEERN
N#C[C@@H]1CCO[C@H]1[C@@H]1CCOC1	86245056	573331562	/nfs/dbraw/zinc/33/15/62/573331562.db2.gz	FIRYIJGSKADLKH-DJLDLDEBSA-N	0	0	167.208	0.952	10	30		ACEERN
CNc1nc[nH]c(=O)c1NCC#N	238359179	573331676	/nfs/dbraw/zinc/33/16/76/573331676.db2.gz	GYQBAXNMFZOBNG-UHFFFAOYSA-N	0	0	179.183	0.159	10	30		ACEERN
N#Cc1c[nH]nc1-c1cn[nH]c1	259608254	573331708	/nfs/dbraw/zinc/33/17/08/573331708.db2.gz	DNEJEQKWACNOES-UHFFFAOYSA-N	0	0	159.152	0.671	10	30		ACEERN
COC1(OC)C=CC(=O)C1	238360082	573331838	/nfs/dbraw/zinc/33/18/38/573331838.db2.gz	VVJYBPXQIOZMHF-UHFFFAOYSA-N	0	0	142.154	0.505	10	30		ACEERN
N#C[C@@H]1CCO[C@H]1[C@H]1CCOC1	86245057	573331992	/nfs/dbraw/zinc/33/19/92/573331992.db2.gz	FIRYIJGSKADLKH-XHNCKOQMSA-N	0	0	167.208	0.952	10	30		ACEERN
N#Cc1nonc1-c1cnoc1	259608228	573331995	/nfs/dbraw/zinc/33/19/95/573331995.db2.gz	DMRYZJOGFXRMQN-UHFFFAOYSA-N	0	0	162.108	0.596	10	30		ACEERN
CO[C@H]1C[C@@H]1C(=O)C(C#N)C#N	690043083	573334883	/nfs/dbraw/zinc/33/48/83/573334883.db2.gz	MBWVNXDLYPXDSO-BQBZGAKWSA-N	0	0	164.164	0.254	10	30		ACEERN
O=C([O-])C#CC[C@@H]1CC[NH2+]C1	258007082	573334349	/nfs/dbraw/zinc/33/43/49/573334349.db2.gz	AVLVGTGCHVBQGU-SSDOTTSWSA-N	0	0	153.181	0.074	10	30		ACEERN
COCCNc1nnc(CC#N)o1	74383941	573334393	/nfs/dbraw/zinc/33/43/93/573334393.db2.gz	IEPGICGWQZKBQE-UHFFFAOYSA-N	0	0	182.183	0.194	10	30		ACEERN
C=CCN(CCO)Cc1cnns1	308343804	573334453	/nfs/dbraw/zinc/33/44/53/573334453.db2.gz	SRWXCKUKRISZFT-UHFFFAOYSA-N	0	0	199.279	0.518	10	30		ACEERN
N#C[C@@H]1CCO[C@@H]1[C@@H]1CCOC1	86245054	573334565	/nfs/dbraw/zinc/33/45/65/573334565.db2.gz	FIRYIJGSKADLKH-YIZRAAEISA-N	0	0	167.208	0.952	10	30		ACEERN
COC1(OC)C=CC(=O)CC1=O	238359937	573334681	/nfs/dbraw/zinc/33/46/81/573334681.db2.gz	IVHWCQGZFHELKI-UHFFFAOYSA-N	0	0	170.164	0.556	10	30		ACEERN
Cc1noc(CCCN(C)CC=O)n1	714670638	573337843	/nfs/dbraw/zinc/33/78/43/573337843.db2.gz	YNRIFHVCUKTIQO-UHFFFAOYSA-N	0	0	197.238	0.441	10	30		ACEERN
C#CCCOc1cccc(NN)[nH+]1	236166978	573337910	/nfs/dbraw/zinc/33/79/10/573337910.db2.gz	WFPCQXYETYMZRJ-UHFFFAOYSA-N	0	0	177.207	0.769	10	30		ACEERN
C=C(C(=O)OC)[C@H](O)c1ccc[nH]1	238354275	573337947	/nfs/dbraw/zinc/33/79/47/573337947.db2.gz	SBTRPWFNUQKCAQ-QMMMGPOBSA-N	0	0	181.191	0.777	10	30		ACEERN
N#CC1(C(=O)c2cccnc2)COC1	259091702	573337975	/nfs/dbraw/zinc/33/79/75/573337975.db2.gz	JFLJDRKGFPHMKJ-UHFFFAOYSA-N	0	0	188.186	0.804	10	30		ACEERN
Nc1ccc2nc(CS)nn2c1	258633438	573338060	/nfs/dbraw/zinc/33/80/60/573338060.db2.gz	VQNIOFUVTOOYNF-UHFFFAOYSA-N	0	0	180.236	0.741	10	30		ACEERN
C[C@@H]1C(=O)[C@@H](C#N)CN1C	107075111	573338149	/nfs/dbraw/zinc/33/81/49/573338149.db2.gz	OWRHLASKBPLIHR-RITPCOANSA-N	0	0	138.170	0.029	10	30		ACEERN
CCOC(=O)N1CC(=O)[C@H](C#N)C1	107075201	573338256	/nfs/dbraw/zinc/33/82/56/573338256.db2.gz	QRPIMRATQXLMBP-ZCFIWIBFSA-N	0	0	182.179	0.167	10	30		ACEERN
COC(OC)c1nc(C#N)c[nH]1	238355247	573338291	/nfs/dbraw/zinc/33/82/91/573338291.db2.gz	NMKVLYKFRGJELV-UHFFFAOYSA-N	0	0	167.168	0.573	10	30		ACEERN
COCCC[C@@H](C=O)OC	238357789	573342090	/nfs/dbraw/zinc/34/20/90/573342090.db2.gz	QOJAXPXIQRFTBN-ZETCQYMHSA-N	0	0	146.186	0.627	10	30		ACEERN
CN(Cc1cc[nH]c1)C(=O)C#N	258634467	573342132	/nfs/dbraw/zinc/34/21/32/573342132.db2.gz	FDLJJMUCXZBAEI-UHFFFAOYSA-N	0	0	163.180	0.497	10	30		ACEERN
CCCCOCCNCC#N	40507393	573342145	/nfs/dbraw/zinc/34/21/45/573342145.db2.gz	LGYGBGZEJGLVFW-UHFFFAOYSA-N	0	0	156.229	0.916	10	30		ACEERN
N#C[C@@H](N)Cc1ccc2[nH]cnc2c1	259090616	573342318	/nfs/dbraw/zinc/34/23/18/573342318.db2.gz	PBTIJBYMVSDKJC-QMMMGPOBSA-N	0	0	186.218	0.956	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)c1cn[nH]n1	126093564	573342513	/nfs/dbraw/zinc/34/25/13/573342513.db2.gz	KUDSHGKFPMKSMG-SSDOTTSWSA-N	0	0	192.222	0.336	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](C)OC	132736124	573342568	/nfs/dbraw/zinc/34/25/68/573342568.db2.gz	BVISKJATZMRHHR-MRVPVSSYSA-N	0	0	169.224	0.503	10	30		ACEERN
CS(=O)(=O)Cc1cnccc1C#N	238362774	573342687	/nfs/dbraw/zinc/34/26/87/573342687.db2.gz	ARVCKSYHVGIJSO-UHFFFAOYSA-N	0	0	196.231	0.498	10	30		ACEERN
O=CCc1noc([C@@H]2CCCCN2)n1	258005234	573342029	/nfs/dbraw/zinc/34/20/29/573342029.db2.gz	MLOHRMJOEYDHFJ-ZETCQYMHSA-N	0	0	195.222	0.626	10	30		ACEERN
COC1=C(C(C)=O)COC1=O	238365895	573347778	/nfs/dbraw/zinc/34/77/78/573347778.db2.gz	RVSKREVUIKHEGL-UHFFFAOYSA-N	0	0	156.137	0.033	10	30		ACEERN
Cn1cnc([C@@H](C#N)OCCCO)c1	308557649	573347798	/nfs/dbraw/zinc/34/77/98/573347798.db2.gz	CDKSGZSFYLHQNG-SECBINFHSA-N	0	0	195.222	0.384	10	30		ACEERN
CC[C@@H](NC(=O)C1(C)CC1)C(N)=NO	308558034	573347856	/nfs/dbraw/zinc/34/78/56/573347856.db2.gz	VJNTWHKFWATHAO-ZCFIWIBFSA-N	0	0	199.254	0.428	10	30		ACEERN
Cc1n[nH]c(CCC#N)c1N	259609649	573347122	/nfs/dbraw/zinc/34/71/22/573347122.db2.gz	MSIKRJLTNDUZBN-UHFFFAOYSA-N	0	0	150.185	0.757	10	30		ACEERN
CCC=C1O[C@H](O)C=CC1=O	143690290	573347296	/nfs/dbraw/zinc/34/72/96/573347296.db2.gz	RWMIJKFTJUNIFQ-HZIBQTDNSA-N	0	0	154.165	0.405	10	30		ACEERN
O=CCCC(=O)NCc1ccon1	308358823	573347480	/nfs/dbraw/zinc/34/74/80/573347480.db2.gz	COIVWNCQIYYAIH-UHFFFAOYSA-N	0	0	182.179	0.270	10	30		ACEERN
C=CCO[C@@H](C)C(=O)N[C@@H](C)CO	308380294	573347510	/nfs/dbraw/zinc/34/75/10/573347510.db2.gz	PZPNNJGBRWDXSL-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
COc1cccc(CC(C)=NN)n1	308358967	573347687	/nfs/dbraw/zinc/34/76/87/573347687.db2.gz	LMHBXSZHQGXYSG-UHFFFAOYSA-N	0	0	179.223	0.967	10	30		ACEERN
C[C@@H](CC=O)C(=O)CC#N	143670390	573347755	/nfs/dbraw/zinc/34/77/55/573347755.db2.gz	PSVYVFBKXKOIHB-LURJTMIESA-N	0	0	139.154	0.694	10	30		ACEERN
COC[C@@H](C)n1cc(C#N)cn1	307071953	573347899	/nfs/dbraw/zinc/34/78/99/573347899.db2.gz	XVRRTSFMYMXOGT-SSDOTTSWSA-N	0	0	165.196	0.962	10	30		ACEERN
C[C@@H](C#N)NCC[C@@H](C)O	82996061	573347902	/nfs/dbraw/zinc/34/79/02/573347902.db2.gz	YGOFYZULITWMNG-NKWVEPMBSA-N	0	0	142.202	0.259	10	30		ACEERN
C#Cc1cncc(C(=O)NC)c1	209787479	573348005	/nfs/dbraw/zinc/34/80/05/573348005.db2.gz	CTNWIWAOTSBNFP-UHFFFAOYSA-N	0	0	160.176	0.423	10	30		ACEERN
C[C@@H](O)CCN[C@H](C)C#N	82996064	573348026	/nfs/dbraw/zinc/34/80/26/573348026.db2.gz	YGOFYZULITWMNG-RNFRBKRXSA-N	0	0	142.202	0.259	10	30		ACEERN
COCCN(C)N=C1CCOCC1	308358948	573348090	/nfs/dbraw/zinc/34/80/90/573348090.db2.gz	LLVRKLHSTXHGIL-UHFFFAOYSA-N	0	0	186.255	0.731	10	30		ACEERN
N#CCNC[C@@H]1CCCC[C@H]1O	82994453	573348117	/nfs/dbraw/zinc/34/81/17/573348117.db2.gz	JIBIQEVYQAQEMG-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
COC1=C(C(C)=O)C(=O)[C@H](C)O1	238365853	573348164	/nfs/dbraw/zinc/34/81/64/573348164.db2.gz	ZOLQZLCKULSZOE-YFKPBYRVSA-N	0	0	170.164	0.421	10	30		ACEERN
C#Cc1cncc2ncn(C)c12	209787395	573348167	/nfs/dbraw/zinc/34/81/67/573348167.db2.gz	MKCAGXQRACCJIE-UHFFFAOYSA-N	0	0	157.176	0.950	10	30		ACEERN
COC1=C(C(C)=O)C(=O)[C@@H](C)O1	238365840	573348292	/nfs/dbraw/zinc/34/82/92/573348292.db2.gz	ZOLQZLCKULSZOE-RXMQYKEDSA-N	0	0	170.164	0.421	10	30		ACEERN
CN1C(=O)CCC[C@@H]1C#N	107115428	573348313	/nfs/dbraw/zinc/34/83/13/573348313.db2.gz	GYLRIDAVKBFCMG-ZCFIWIBFSA-N	0	0	138.170	0.521	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)[C@@H]1C[C@H]1OC	689947503	573348441	/nfs/dbraw/zinc/34/84/41/573348441.db2.gz	BWLCWIDPXKADTB-NQMVMOMDSA-N	0	0	196.250	0.830	10	30		ACEERN
C#Cc1cccnc1N(C)N	209785555	573348455	/nfs/dbraw/zinc/34/84/55/573348455.db2.gz	DUIKYIWFOJOVBR-UHFFFAOYSA-N	0	0	147.181	0.373	10	30		ACEERN
CC[C@H](NC(=O)C1(C)CC1)C(N)=NO	308558033	573348641	/nfs/dbraw/zinc/34/86/41/573348641.db2.gz	VJNTWHKFWATHAO-LURJTMIESA-N	0	0	199.254	0.428	10	30		ACEERN
C=CCOCCNC(=O)N(C)OC	308363915	573361510	/nfs/dbraw/zinc/36/15/10/573361510.db2.gz	NGICFZPRQMGLAY-UHFFFAOYSA-N	0	0	188.227	0.392	10	30		ACEERN
Cn1cc(C=NNC(C)(C)C)nn1	308364309	573357268	/nfs/dbraw/zinc/35/72/68/573357268.db2.gz	GRCIWQLFXWJBJQ-UHFFFAOYSA-N	0	0	181.243	0.537	10	30		ACEERN
C=CCNC(=O)NCSC	238368494	573357314	/nfs/dbraw/zinc/35/73/14/573357314.db2.gz	KAGKEWZUPOGKLN-UHFFFAOYSA-N	0	0	160.242	0.792	10	30		ACEERN
C[C@@H](C#N)OCCN(CC#N)CC#N	308561431	573357354	/nfs/dbraw/zinc/35/73/54/573357354.db2.gz	WEOXVSADEFOPFI-VIFPVBQESA-N	0	0	192.222	0.264	10	30		ACEERN
CC[C@H](C#N)N1C[C@@H](OC)C[C@@H]1CO	308561108	573357365	/nfs/dbraw/zinc/35/73/65/573357365.db2.gz	FJWJCAQEBUIQBV-BBBLOLIVSA-N	0	0	198.266	0.370	10	30		ACEERN
COC1=CC(=O)C=C(C)[C@@]1(C)O	238369511	573357475	/nfs/dbraw/zinc/35/74/75/573357475.db2.gz	YHKHGIUPLQWEAL-SECBINFHSA-N	0	0	168.192	0.797	10	30		ACEERN
COC1=CC(=O)C=C(C)[C@]1(C)O	238369524	573357551	/nfs/dbraw/zinc/35/75/51/573357551.db2.gz	YHKHGIUPLQWEAL-VIFPVBQESA-N	0	0	168.192	0.797	10	30		ACEERN
CSCOCC#CCO	238368816	573357591	/nfs/dbraw/zinc/35/75/91/573357591.db2.gz	RKOBVVKJQRDBOM-UHFFFAOYSA-N	0	0	146.211	0.319	10	30		ACEERN
C[C@@H](CO)C1=CC(=O)C(C)(C)O1	238369138	573357597	/nfs/dbraw/zinc/35/75/97/573357597.db2.gz	OFCRWGNXHCIHGN-LURJTMIESA-N	0	0	170.208	0.877	10	30		ACEERN
N#Cc1ccc(CNO)o1	135560868	573357601	/nfs/dbraw/zinc/35/76/01/573357601.db2.gz	WAVMQSDRBZULPV-UHFFFAOYSA-N	0	0	138.126	0.630	10	30		ACEERN
COC(=O)CNCc1ccc(C#N)o1	135558958	573357620	/nfs/dbraw/zinc/35/76/20/573357620.db2.gz	JJWZRQNDEICEOI-UHFFFAOYSA-N	0	0	194.190	0.414	10	30		ACEERN
CN(C)c1cc(N)n(C)c1CC#N	259609332	573357644	/nfs/dbraw/zinc/35/76/44/573357644.db2.gz	FWFWYWMDDAHTRR-UHFFFAOYSA-N	0	0	178.239	0.739	10	30		ACEERN
COC1=C([C@H](C)O)C(=O)C(C)(C)O1	238369049	573357810	/nfs/dbraw/zinc/35/78/10/573357810.db2.gz	OVNOMQYPKXYQSQ-YFKPBYRVSA-N	0	0	186.207	0.603	10	30		ACEERN
C[C@@H](CCO)[C@@H](C)C=O	238369262	573357815	/nfs/dbraw/zinc/35/78/15/573357815.db2.gz	OTYKEZYRPNDVFG-BQBZGAKWSA-N	0	0	130.187	0.840	10	30		ACEERN
CC1CCN(C(=O)C#N)CC1	258635553	573357862	/nfs/dbraw/zinc/35/78/62/573357862.db2.gz	DLGCJSUKBPVIFN-UHFFFAOYSA-N	0	0	152.197	0.768	10	30		ACEERN
N#Cc1cc(O)c[nH]c1=S	307088542	573357904	/nfs/dbraw/zinc/35/79/04/573357904.db2.gz	TVPWFNPFTZNSFB-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
C=CCCCCOC(=O)CN	39058005	573357934	/nfs/dbraw/zinc/35/79/34/573357934.db2.gz	WQPKHFWMUGMRHK-UHFFFAOYSA-N	0	0	157.213	0.845	10	30		ACEERN
C#CCONC(=O)[C@@H](C)CCOC	308363436	573357943	/nfs/dbraw/zinc/35/79/43/573357943.db2.gz	MWUMXKKUTVLMLL-QMMMGPOBSA-N	0	0	185.223	0.340	10	30		ACEERN
COC[C@@H]([NH3+])c1cccc(C#N)c1[O-]	238380077	573361884	/nfs/dbraw/zinc/36/18/84/573361884.db2.gz	CMLKQGDGMBUNSS-SECBINFHSA-N	0	0	192.218	0.910	10	30		ACEERN
O=CC#C[C@@H]1CCCCO1	258297962	573361888	/nfs/dbraw/zinc/36/18/88/573361888.db2.gz	ULPLYUKHONMIKG-QMMMGPOBSA-N	0	0	138.166	0.758	10	30		ACEERN
C=C[C@H](CCC)N(C=O)C=O	39080764	573361902	/nfs/dbraw/zinc/36/19/02/573361902.db2.gz	MXJSQCJSSAFYLC-MRVPVSSYSA-N	0	0	155.197	0.956	10	30		ACEERN
C#CCC[C@H](COC1CCC1)NN	714917093	573361995	/nfs/dbraw/zinc/36/19/95/573361995.db2.gz	YSGWXIOHFJRKMO-SECBINFHSA-N	0	0	182.267	0.801	10	30		ACEERN
N#C[C@H](C(=O)[O-])C1CC[NH2+]CC1	107121547	573362023	/nfs/dbraw/zinc/36/20/23/573362023.db2.gz	YMMOZIAWOMAONT-ZETCQYMHSA-N	0	0	168.196	0.210	10	30		ACEERN
C[C@]1(C=O)O[C@H]1CC[C@H]1O[C@]1(C)C=O	308367956	573362171	/nfs/dbraw/zinc/36/21/71/573362171.db2.gz	MGSKRWHPZGKISB-UTINFBMNSA-N	0	0	198.218	0.479	10	30		ACEERN
C[C@]1(C=O)O[C@@H]1CC[C@H]1O[C@]1(C)C=O	308367961	573362203	/nfs/dbraw/zinc/36/22/03/573362203.db2.gz	MGSKRWHPZGKISB-ZYUZMQFOSA-N	0	0	198.218	0.479	10	30		ACEERN
CCC[C@H](C#N)[C@H](O)C=O	86328159	573366010	/nfs/dbraw/zinc/36/60/10/573366010.db2.gz	SHLADUBNNYJZNF-RNFRBKRXSA-N	0	0	141.170	0.486	10	30		ACEERN
CN1CCC/C(=N/N)C1	39077569	573366033	/nfs/dbraw/zinc/36/60/33/573366033.db2.gz	HEUGDLUTZVCKGY-VURMDHGXSA-N	0	0	127.191	0.027	10	30		ACEERN
COc1ccc(N)c(/C(N)=N/O)c1	238362275	573366067	/nfs/dbraw/zinc/36/60/67/573366067.db2.gz	HGLXSWJBLALGCQ-UHFFFAOYSA-N	0	0	181.195	0.372	10	30		ACEERN
COC[C@H]1CCN1[C@@H](C)C#N	307135069	573366125	/nfs/dbraw/zinc/36/61/25/573366125.db2.gz	PQSVLDTWZRCCDO-JGVFFNPUSA-N	0	0	154.213	0.619	10	30		ACEERN
CNC(=S)NC1=CC(=O)CCC1	238361942	573366160	/nfs/dbraw/zinc/36/61/60/573366160.db2.gz	BUEVPKBIKSSXQI-UHFFFAOYSA-N	0	0	184.264	0.717	10	30		ACEERN
C=CCNC(=O)NC[C@H](O)C(F)F	308369772	573366170	/nfs/dbraw/zinc/36/61/70/573366170.db2.gz	KACPLZKPOMRWEV-YFKPBYRVSA-N	0	0	194.181	0.098	10	30		ACEERN
COc1ccc2[nH]c(=O)[nH]c2c1C#N	238362036	573366184	/nfs/dbraw/zinc/36/61/84/573366184.db2.gz	OLWUQBPAKFNMLQ-UHFFFAOYSA-N	0	0	189.174	0.736	10	30		ACEERN
C#C[C@@H](O)P(=O)(OC)OC	238360776	573366270	/nfs/dbraw/zinc/36/62/70/573366270.db2.gz	CNMPOEJZUDWZSL-YFKPBYRVSA-N	0	0	164.097	0.424	10	30		ACEERN
CCC[C@@H](C#N)[C@H](O)C=O	86328155	573366323	/nfs/dbraw/zinc/36/63/23/573366323.db2.gz	SHLADUBNNYJZNF-NKWVEPMBSA-N	0	0	141.170	0.486	10	30		ACEERN
CN1CC(C(F)(F)C=O)C1	258492843	573366331	/nfs/dbraw/zinc/36/63/31/573366331.db2.gz	KJHKSPJMYMDMSG-UHFFFAOYSA-N	0	0	149.140	0.382	10	30		ACEERN
C=CCOCOCCSCCO	238650758	573366376	/nfs/dbraw/zinc/36/63/76/573366376.db2.gz	DNJVRIHQFWUIMI-UHFFFAOYSA-N	0	0	192.280	0.889	10	30		ACEERN
OC[C@H](CS)C1CCOCC1	258318671	573366452	/nfs/dbraw/zinc/36/64/52/573366452.db2.gz	XQDBZMGTKKFVNV-MRVPVSSYSA-N	0	0	176.281	0.951	10	30		ACEERN
CNC(=O)[C@H](C)N[C@H](C)[C@@H](C)C#N	308369319	573366519	/nfs/dbraw/zinc/36/65/19/573366519.db2.gz	PNAJIKHKHGNTGE-RNJXMRFFSA-N	0	0	183.255	0.259	10	30		ACEERN
C[C@]1(C=O)O[C@@H]1CC[C@H]1O[C@@]1(C)C=O	308367953	573366752	/nfs/dbraw/zinc/36/67/52/573366752.db2.gz	MGSKRWHPZGKISB-KYXWUPHJSA-N	0	0	198.218	0.479	10	30		ACEERN
C#CCCC1(C(=O)[O-])CC[NH2+]CC1	86341263	573369940	/nfs/dbraw/zinc/36/99/40/573369940.db2.gz	CGWWOKICILQNKR-UHFFFAOYSA-N	0	0	181.235	0.854	10	30		ACEERN
N#CC1([C@H](O)C=O)CCC1	117820641	573369974	/nfs/dbraw/zinc/36/99/74/573369974.db2.gz	RDQKMHIGRWSGSX-ZCFIWIBFSA-N	0	0	139.154	0.240	10	30		ACEERN
O=CCNC(=O)Nc1cccc(O)c1	258008544	573370052	/nfs/dbraw/zinc/37/00/52/573370052.db2.gz	FEYNVZCOIBHFMK-UHFFFAOYSA-N	0	0	194.190	0.713	10	30		ACEERN
C=C(C[N@H+]1CCN(C)C[C@@H]1C)C(=O)[O-]	235573681	573370075	/nfs/dbraw/zinc/37/00/75/573370075.db2.gz	XCHSFYINRNYBOB-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
C[C@@H]1C(=O)N(C[C@@H](C)C#N)C(=O)[C@@H]1C	117871436	573370133	/nfs/dbraw/zinc/37/01/33/573370133.db2.gz	HIBYXVXEDXMECD-BIIVOSGPSA-N	0	0	194.234	0.787	10	30		ACEERN
COC(=O)[C@@H]1[C@@H](C=O)[C@H]2C[C@H]21	238370231	573370242	/nfs/dbraw/zinc/37/02/42/573370242.db2.gz	NINZAZHMBNHOOY-VZFHVOOUSA-N	0	0	154.165	0.240	10	30		ACEERN
CO[C@@]1(C)NC(=O)C[C@@]1(C)C#N	238380154	573370269	/nfs/dbraw/zinc/37/02/69/573370269.db2.gz	JZZBRHIMCHGZIM-JGVFFNPUSA-N	0	0	168.196	0.399	10	30		ACEERN
Cc1ccc(N(C)CC#N)nn1	259428746	573370477	/nfs/dbraw/zinc/37/04/77/573370477.db2.gz	XJHWBDIBQSEMHS-UHFFFAOYSA-N	0	0	162.196	0.745	10	30		ACEERN
C=CCCCON	86335559	573370562	/nfs/dbraw/zinc/37/05/62/573370562.db2.gz	ZTSWMJCLOBXFMM-UHFFFAOYSA-N	0	0	101.149	0.843	10	30		ACEERN
CO[C@@H]1O[C@@]2(CCCO2)C[C@@H]1C=O	238369871	573370581	/nfs/dbraw/zinc/37/05/81/573370581.db2.gz	AQIOGPPSUUGNPQ-HLTSFMKQSA-N	0	0	186.207	0.701	10	30		ACEERN
COC1=CC(=O)CO1	238369921	573370617	/nfs/dbraw/zinc/37/06/17/573370617.db2.gz	DNITXBXOYLMRBM-UHFFFAOYSA-N	0	0	114.100	0.074	10	30		ACEERN
C#CCN(CC)C(=O)c1cnon1	308366046	573370651	/nfs/dbraw/zinc/37/06/51/573370651.db2.gz	NZPZZRBJJSJERS-UHFFFAOYSA-N	0	0	179.179	0.165	10	30		ACEERN
CC(C)(C#N)[C@H](O)C=O	117820606	573370745	/nfs/dbraw/zinc/37/07/45/573370745.db2.gz	SEDYOKUSGAWLEG-RXMQYKEDSA-N	0	0	127.143	0.096	10	30		ACEERN
N#CCCCCON	86335221	573370886	/nfs/dbraw/zinc/37/08/86/573370886.db2.gz	ZPQLYAPLUAHYSY-UHFFFAOYSA-N	0	0	114.148	0.571	10	30		ACEERN
COC1=CC(=O)CC[C@H]1CO	238369879	573370888	/nfs/dbraw/zinc/37/08/88/573370888.db2.gz	PDIRZNVHMCBOCN-LURJTMIESA-N	0	0	156.181	0.488	10	30		ACEERN
C[C@H]1C(=O)N(CC#N)C(=O)[C@@H]1C	117871428	573370904	/nfs/dbraw/zinc/37/09/04/573370904.db2.gz	NTKBVODWMXXKSQ-PHDIDXHHSA-N	0	0	166.180	0.151	10	30		ACEERN
C[C@H](C=O)[C@@H](C)CCO	238369922	573370957	/nfs/dbraw/zinc/37/09/57/573370957.db2.gz	OTYKEZYRPNDVFG-NKWVEPMBSA-N	0	0	130.187	0.840	10	30		ACEERN
O=C[C@H]1Cc2c(O)cccc2O1	258324804	573370979	/nfs/dbraw/zinc/37/09/79/573370979.db2.gz	WQODYFVHNKYPSN-ZCFIWIBFSA-N	0	0	164.160	0.895	10	30		ACEERN
C=C(CC=O)CCCO	258015705	573371051	/nfs/dbraw/zinc/37/10/51/573371051.db2.gz	BIGMSSQNECWHTG-UHFFFAOYSA-N	0	0	128.171	0.904	10	30		ACEERN
C=CCN(CC)C(=O)[C@H]1COCCN1	133053685	573371091	/nfs/dbraw/zinc/37/10/91/573371091.db2.gz	CUHMNPDUSBMJER-SECBINFHSA-N	0	0	198.266	0.009	10	30		ACEERN
CC(C)(C#N)CCON	86335448	573371133	/nfs/dbraw/zinc/37/11/33/573371133.db2.gz	WZPROVORNPMIJH-UHFFFAOYSA-N	0	0	128.175	0.817	10	30		ACEERN
C=C(C)C[C@@H](O)[C@@H](C)CO	238380361	573371325	/nfs/dbraw/zinc/37/13/25/573371325.db2.gz	JGDDLYUEPOSJTC-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@@H]1Nc2c(cn(C)c2C#N)NC1=O	259428477	573371332	/nfs/dbraw/zinc/37/13/32/573371332.db2.gz	TZWJZBGQPQPKIG-YFKPBYRVSA-N	0	0	190.206	0.649	10	30		ACEERN
C[C@@H](CC(F)F)[NH2+]CCC(N)=NO	308370399	573371383	/nfs/dbraw/zinc/37/13/83/573371383.db2.gz	KLQMSDLUWVVDMK-YFKPBYRVSA-N	0	0	195.213	0.756	10	30		ACEERN
C#C[C@H](NN)[C@H](OC)c1ccccc1	126138281	573371459	/nfs/dbraw/zinc/37/14/59/573371459.db2.gz	QSZQKIVOBWNAAC-WDEREUQCSA-N	0	0	190.246	0.839	10	30		ACEERN
CC[C@@H](C#N)ON	86335316	573371463	/nfs/dbraw/zinc/37/14/63/573371463.db2.gz	MWJWLSNQHKOZNE-BYPYZUCNSA-N	0	0	100.121	0.179	10	30		ACEERN
CO[C@@]1(C)NC(=O)C[C@]1(C)C#N	238380173	573371547	/nfs/dbraw/zinc/37/15/47/573371547.db2.gz	JZZBRHIMCHGZIM-HTQZYQBOSA-N	0	0	168.196	0.399	10	30		ACEERN
C=C[C@H](C)[C@H](O)CCCO	238373812	573379397	/nfs/dbraw/zinc/37/93/97/573379397.db2.gz	MZQNZKDKUOBEQO-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
N#Cc1nc2c(C(N)=O)cccc2[nH]1	306629228	573378746	/nfs/dbraw/zinc/37/87/46/573378746.db2.gz	JUYVBNHYXGEZBG-UHFFFAOYSA-N	0	0	186.174	0.533	10	30		ACEERN
N#Cc1ncccc1N1CCC(=O)C1	306622927	573378765	/nfs/dbraw/zinc/37/87/65/573378765.db2.gz	BFCPPSNDNNCZJH-UHFFFAOYSA-N	0	0	187.202	0.732	10	30		ACEERN
COC1=CC(=O)[C@](C)(O)C(C)=C1	238372969	573378836	/nfs/dbraw/zinc/37/88/36/573378836.db2.gz	SDPPBGVHJFKXNW-SECBINFHSA-N	0	0	168.192	0.797	10	30		ACEERN
C=CCn1c(CCOC)noc1=O	308370596	573378887	/nfs/dbraw/zinc/37/88/87/573378887.db2.gz	QAIFQMUKWVEOAV-UHFFFAOYSA-N	0	0	184.195	0.211	10	30		ACEERN
C=CCCN(C)c1cncc(CO)n1	308565617	573378924	/nfs/dbraw/zinc/37/89/24/573378924.db2.gz	YEGAIHVNJMDOEI-UHFFFAOYSA-N	0	0	193.250	0.981	10	30		ACEERN
CO[C@H]1OC(C)=CC1=O	238372520	573379029	/nfs/dbraw/zinc/37/90/29/573379029.db2.gz	GPELWGXXLCELOI-LURJTMIESA-N	0	0	128.127	0.462	10	30		ACEERN
O=C[C@H]1CCn2cncc2C1	107157393	573379032	/nfs/dbraw/zinc/37/90/32/573379032.db2.gz	YSMHWKCHOUXXGC-ZETCQYMHSA-N	0	0	150.181	0.644	10	30		ACEERN
CS(=O)(=O)OC1(CC=O)CC1	238373693	573379124	/nfs/dbraw/zinc/37/91/24/573379124.db2.gz	ZHGVYXLEJRNCLQ-UHFFFAOYSA-N	0	0	178.209	0.084	10	30		ACEERN
N#Cc1ccc(NN)cc1C=O	306620726	573379583	/nfs/dbraw/zinc/37/95/83/573379583.db2.gz	XPXGMGOBGLTBSY-UHFFFAOYSA-N	0	0	161.164	0.656	10	30		ACEERN
CS(=O)(=O)OC1(CO)CC=CC1	238373766	573379615	/nfs/dbraw/zinc/37/96/15/573379615.db2.gz	WSFLAEHPLHVPNV-UHFFFAOYSA-N	0	0	192.236	0.044	10	30		ACEERN
COc1cnc2[nH]nc(C#N)c2c1	238373739	573379637	/nfs/dbraw/zinc/37/96/37/573379637.db2.gz	CGUXIGOXQKMGCW-UHFFFAOYSA-N	0	0	174.163	0.838	10	30		ACEERN
C#CCN(CC#C)CC(=O)OCC	308371214	573379751	/nfs/dbraw/zinc/37/97/51/573379751.db2.gz	QHOGGPDRCCKJLY-UHFFFAOYSA-N	0	0	179.219	0.118	10	30		ACEERN
Cc1cc(CC=O)no1	107155864	573379755	/nfs/dbraw/zinc/37/97/55/573379755.db2.gz	WQHFCNBJJWWMOJ-UHFFFAOYSA-N	0	0	125.127	0.724	10	30		ACEERN
O=C[C@H]1CCc2cncn2C1	107157389	573379875	/nfs/dbraw/zinc/37/98/75/573379875.db2.gz	SIGAOWDLVOKFOC-ZETCQYMHSA-N	0	0	150.181	0.644	10	30		ACEERN
O=CCn1ccc(C2CC2)n1	107157399	573379909	/nfs/dbraw/zinc/37/99/09/573379909.db2.gz	ZSIJEGVDNUHMSQ-UHFFFAOYSA-N	0	0	150.181	0.959	10	30		ACEERN
C[C@H](C=O)c1ccnn1C	107156282	573379962	/nfs/dbraw/zinc/37/99/62/573379962.db2.gz	SIVGLCNFCAMHQE-ZCFIWIBFSA-N	0	0	138.170	0.723	10	30		ACEERN
Cn1ccnc1-c1cc(C#N)on1	259431489	573380002	/nfs/dbraw/zinc/38/00/02/573380002.db2.gz	JKWSLILIJODUNY-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
N#CC[C@H]1CO[C@H](CCCO)O1	258018291	573380044	/nfs/dbraw/zinc/38/00/44/573380044.db2.gz	AHIQVCKGHSGQIH-YUMQZZPRSA-N	0	0	171.196	0.414	10	30		ACEERN
COc1nc(C)ccc1[C@@H](N)C#N	238372456	573380054	/nfs/dbraw/zinc/38/00/54/573380054.db2.gz	MHANCGBHWKSAOP-QMMMGPOBSA-N	0	0	177.207	0.922	10	30		ACEERN
COC(=O)Cc1nccc(C)c1C#N	306620821	573380175	/nfs/dbraw/zinc/38/01/75/573380175.db2.gz	YFMZMZPTFHONAQ-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
CN(Cc1ccc[nH]1)C(=O)CS	258641047	573380216	/nfs/dbraw/zinc/38/02/16/573380216.db2.gz	FXVHEEVMRLPBSR-UHFFFAOYSA-N	0	0	184.264	0.903	10	30		ACEERN
COC1=CC(O)=C(C=O)CC1	238372506	573380228	/nfs/dbraw/zinc/38/02/28/573380228.db2.gz	BXXDLBFIRDTLHJ-LURJTMIESA-N	0	0	154.165	0.695	10	30		ACEERN
CO[C@@H](C=O)C(F)(F)F	107156855	573380233	/nfs/dbraw/zinc/38/02/33/573380233.db2.gz	CBOKIBNVPUPRLU-VKHMYHEASA-N	0	0	142.076	0.763	10	30		ACEERN
CC[C@@H](C#N)NOCCOC	133195742	573384463	/nfs/dbraw/zinc/38/44/63/573384463.db2.gz	PVPQFAUJZDKOIN-ZETCQYMHSA-N	0	0	158.201	0.456	10	30		ACEERN
C=CC#C[C@](C)(CO)OC	238375515	573384470	/nfs/dbraw/zinc/38/44/70/573384470.db2.gz	NZCZFUZWCNFIDO-MRVPVSSYSA-N	0	0	140.182	0.573	10	30		ACEERN
CC1(C)[C@H]2[C@H](C#N)NC[C@H]21	118047988	573384481	/nfs/dbraw/zinc/38/44/81/573384481.db2.gz	ZLISHYOBWCRHFE-DSYKOEDSSA-N	0	0	136.198	0.754	10	30		ACEERN
COc1nc(C=O)ccc1C#N	238374426	573384508	/nfs/dbraw/zinc/38/45/08/573384508.db2.gz	MJZPUIDERCPCRA-UHFFFAOYSA-N	0	0	162.148	0.774	10	30		ACEERN
C#C[C@](C)(OC)[C@H](C)O	238374281	573384522	/nfs/dbraw/zinc/38/45/22/573384522.db2.gz	OKBODYZYBISMPX-BQBZGAKWSA-N	0	0	128.171	0.406	10	30		ACEERN
CO[C@](C)(C=O)SC	238375834	573384537	/nfs/dbraw/zinc/38/45/37/573384537.db2.gz	OHPOIDLNTUXKOQ-YFKPBYRVSA-N	0	0	134.200	0.911	10	30		ACEERN
CO[C@H](C=O)c1cccnc1	107157471	573383807	/nfs/dbraw/zinc/38/38/07/573383807.db2.gz	DATRJOCHBMUJHL-MRVPVSSYSA-N	0	0	151.165	0.968	10	30		ACEERN
C=CCN1CCC[C@@](N)(C#N)C1	259434512	573383831	/nfs/dbraw/zinc/38/38/31/573383831.db2.gz	USIBNFFLJVBWER-SECBINFHSA-N	0	0	165.240	0.489	10	30		ACEERN
C#C[C@](C=O)(OC)[C@@H]1COC(C)(C)O1	238375996	573383851	/nfs/dbraw/zinc/38/38/51/573383851.db2.gz	FVEXDCJMSSWHOW-WCBMZHEXSA-N	0	0	198.218	0.355	10	30		ACEERN
C=C[C@](C)(CCO)OC	238375123	573383890	/nfs/dbraw/zinc/38/38/90/573383890.db2.gz	LWJOQHFRUUPXBK-SSDOTTSWSA-N	0	0	130.187	0.960	10	30		ACEERN
CC[C@@H](C)ON=Cc1cnnn1C	308373661	573383934	/nfs/dbraw/zinc/38/39/34/573383934.db2.gz	RFMWRHJPQFKBNC-SSDOTTSWSA-N	0	0	182.227	0.964	10	30		ACEERN
C#CCCC(=O)N1CC[C@H](C)[C@@H](O)C1	235580376	573384033	/nfs/dbraw/zinc/38/40/33/573384033.db2.gz	KGBOCONNPOJCAM-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
N#Cc1nsc2cncnc12	259432344	573384034	/nfs/dbraw/zinc/38/40/34/573384034.db2.gz	MECLFMSUCKBYEK-UHFFFAOYSA-N	0	0	162.177	0.958	10	30		ACEERN
CNC(=O)CNc1cnccc1C#N	135591918	573384079	/nfs/dbraw/zinc/38/40/79/573384079.db2.gz	JKPFNZLOEALZLE-UHFFFAOYSA-N	0	0	190.206	0.111	10	30		ACEERN
C#C[C@](C)(CCCO)OC	238375099	573384245	/nfs/dbraw/zinc/38/42/45/573384245.db2.gz	NYICBSLDYNQXER-MRVPVSSYSA-N	0	0	142.198	0.797	10	30		ACEERN
CO[C@H](C=O)c1cc(C)on1	107158304	573384275	/nfs/dbraw/zinc/38/42/75/573384275.db2.gz	CLYGDFNDEVXUSP-SSDOTTSWSA-N	0	0	155.153	0.869	10	30		ACEERN
CN[C@@](C)(C#N)Cn1cc(OC)cn1	308566767	573384312	/nfs/dbraw/zinc/38/43/12/573384312.db2.gz	YTONRODHAYCMKD-VIFPVBQESA-N	0	0	194.238	0.393	10	30		ACEERN
CC(C)(C)OCCNC(=O)CS	308568149	573384364	/nfs/dbraw/zinc/38/43/64/573384364.db2.gz	AKQPHXMYYNZAIZ-UHFFFAOYSA-N	0	0	191.296	0.848	10	30		ACEERN
CC[C@H](CC#N)NOCCOC	133200498	573384443	/nfs/dbraw/zinc/38/44/43/573384443.db2.gz	XZIWTCOOYZYNDY-MRVPVSSYSA-N	0	0	172.228	0.846	10	30		ACEERN
CC[C@H](C)[C@@H](O)C=O	118099800	573386498	/nfs/dbraw/zinc/38/64/98/573386498.db2.gz	IBQPEMCNMXJFSB-WDSKDSINSA-N	0	0	116.160	0.592	10	30		ACEERN
COCCON[C@@H](C)CC#N	133204520	573385817	/nfs/dbraw/zinc/38/58/17/573385817.db2.gz	QGTLMUMYIDOXRC-ZETCQYMHSA-N	0	0	158.201	0.456	10	30		ACEERN
COCCONCCCC#N	133207881	573385875	/nfs/dbraw/zinc/38/58/75/573385875.db2.gz	LMBIEXJBFUCTGK-UHFFFAOYSA-N	0	0	158.201	0.458	10	30		ACEERN
C#C[C@H](CC(C)=O)OC	238374777	573385892	/nfs/dbraw/zinc/38/58/92/573385892.db2.gz	NAAPWCDUYNJSRZ-SSDOTTSWSA-N	0	0	126.155	0.614	10	30		ACEERN
CC[C@H](C)ON=Cc1cnnn1C	308373662	573385940	/nfs/dbraw/zinc/38/59/40/573385940.db2.gz	RFMWRHJPQFKBNC-ZETCQYMHSA-N	0	0	182.227	0.964	10	30		ACEERN
C=C[C@H]([NH3+])c1cc(C(N)=O)ccc1[O-]	211713264	573386005	/nfs/dbraw/zinc/38/60/05/573386005.db2.gz	JMHHLNBFRLJCPR-QMMMGPOBSA-N	0	0	192.218	0.677	10	30		ACEERN
Cc1ccc(=O)n(CC=O)c1	107157475	573386048	/nfs/dbraw/zinc/38/60/48/573386048.db2.gz	MPAAYOFXJIUTFM-UHFFFAOYSA-N	0	0	151.165	0.356	10	30		ACEERN
CN(CC#N)CCc1nccn1C	126161864	573386140	/nfs/dbraw/zinc/38/61/40/573386140.db2.gz	PNAATTRLLYBYEW-UHFFFAOYSA-N	0	0	178.239	0.418	10	30		ACEERN
C=C1C(C(=O)OC)=C(C)O[C@@]1(C)CO	238377311	573386317	/nfs/dbraw/zinc/38/63/17/573386317.db2.gz	SDAGDYLGLGIBDR-JTQLQIEISA-N	0	0	198.218	0.771	10	30		ACEERN
COC[C@@H](C#N)N(C)CCCCO	308372456	573386417	/nfs/dbraw/zinc/38/64/17/573386417.db2.gz	QTJQLRNVHCENAO-SECBINFHSA-N	0	0	186.255	0.229	10	30		ACEERN
CS/C(=N\C#N)N[C@@H](C)CCO	133287474	573388951	/nfs/dbraw/zinc/38/89/51/573388951.db2.gz	NYRRAINNKLSKMV-LURJTMIESA-N	0	0	187.268	0.547	10	30		ACEERN
C[C@H](C#C[C@@H](C)C=O)C=O	238376626	573388988	/nfs/dbraw/zinc/38/89/88/573388988.db2.gz	WTTCPACLKMJAFM-HTQZYQBOSA-N	0	0	138.166	0.660	10	30		ACEERN
CO[C@@](N)(C#N)c1cccc(C=O)c1	238376283	573389000	/nfs/dbraw/zinc/38/90/00/573389000.db2.gz	VUGPREZBUWHEFA-JTQLQIEISA-N	0	0	190.202	0.781	10	30		ACEERN
C[C@H]1C[C@@](C#N)(OCCO)CS1	235585974	573388396	/nfs/dbraw/zinc/38/83/96/573388396.db2.gz	KCTKGNPBUYLSIF-YUMQZZPRSA-N	0	0	187.264	0.783	10	30		ACEERN
C=C1C(C(=O)OC)=C(C)O[C@]1(C)CO	238377349	573388450	/nfs/dbraw/zinc/38/84/50/573388450.db2.gz	SDAGDYLGLGIBDR-SNVBAGLBSA-N	0	0	198.218	0.771	10	30		ACEERN
C#CCC(=O)N1CC[C@H](C)[C@@H]1CO	235579824	573388521	/nfs/dbraw/zinc/38/85/21/573388521.db2.gz	KFDCYLWWFKQAQL-IUCAKERBSA-N	0	0	181.235	0.239	10	30		ACEERN
C=CC#C[C@H](C)O[C@@H](C)CO	238376660	573388573	/nfs/dbraw/zinc/38/85/73/573388573.db2.gz	GYFQBCWHTPQKAO-IUCAKERBSA-N	0	0	154.209	0.962	10	30		ACEERN
CO[C@@](N)(C#N)c1ccc(C=O)cc1	238376249	573388585	/nfs/dbraw/zinc/38/85/85/573388585.db2.gz	MXEOCAXQGNIYSO-JTQLQIEISA-N	0	0	190.202	0.781	10	30		ACEERN
Cc1ncc2n1C[C@@H](C=O)CC2	107160321	573388629	/nfs/dbraw/zinc/38/86/29/573388629.db2.gz	WMMNAYOLZCJKDA-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
C[C@H](O)[C@H](C)SC/C(N)=N/O	235579982	573388659	/nfs/dbraw/zinc/38/86/59/573388659.db2.gz	KTXZGEZHPCNONR-WHFBIAKZSA-N	0	0	178.257	0.235	10	30		ACEERN
COC1=C[C@@](C)(O)C(C)=CC1=O	238377171	573388813	/nfs/dbraw/zinc/38/88/13/573388813.db2.gz	ZDAMJZXALIBUJM-SECBINFHSA-N	0	0	168.192	0.797	10	30		ACEERN
COC1=C[C@@H]2O[C@H]1C[C@@H]2C=O	238376922	573388936	/nfs/dbraw/zinc/38/89/36/573388936.db2.gz	LESHMHDLSPYMDZ-CHKWXVPMSA-N	0	0	154.165	0.503	10	30		ACEERN
CC(C)CN[C@H](C#N)c1cn(C)nn1	308570797	573396338	/nfs/dbraw/zinc/39/63/38/573396338.db2.gz	KDORONZXQVBBPE-MRVPVSSYSA-N	0	0	193.254	0.625	10	30		ACEERN
CO[C@]12C=CC(=O)C=C1N(C)CCO2	238387020	573396373	/nfs/dbraw/zinc/39/63/73/573396373.db2.gz	CCTHADIGVQCAOW-JTQLQIEISA-N	0	0	195.218	0.314	10	30		ACEERN
C[C@@H]1OC(C=O)O[C@H]1C	118325242	573396430	/nfs/dbraw/zinc/39/64/30/573396430.db2.gz	PVNBCJCYXGYYRI-WHFBIAKZSA-N	0	0	130.143	0.335	10	30		ACEERN
C#CCNCc1ccnc(N(C)C)n1	308570598	573396446	/nfs/dbraw/zinc/39/64/46/573396446.db2.gz	BWAVRXXDKVUBNK-UHFFFAOYSA-N	0	0	190.250	0.265	10	30		ACEERN
C#C[C@@]1(C)O[C@H](OC)C=CC1=O	238386260	573396538	/nfs/dbraw/zinc/39/65/38/573396538.db2.gz	CCDKCPCVXWCFJU-DTWKUNHWSA-N	0	0	166.176	0.506	10	30		ACEERN
CCCNC(=NN)c1ccncc1F	83094419	573396569	/nfs/dbraw/zinc/39/65/69/573396569.db2.gz	CQVYDIFSJXRHHW-UHFFFAOYSA-N	0	0	196.229	0.841	10	30		ACEERN
COC1=C(C(C)=O)C(=O)[C@H]2C[C@@H]12	238386350	573396588	/nfs/dbraw/zinc/39/65/88/573396588.db2.gz	MPGDHKXUJFRUJD-NTSWFWBYSA-N	0	0	166.176	0.695	10	30		ACEERN
N#CCNCC[C@H]1CCOC1	236210137	573396610	/nfs/dbraw/zinc/39/66/10/573396610.db2.gz	DQKBEFKUTJTAPA-QMMMGPOBSA-N	0	0	154.213	0.526	10	30		ACEERN
CC[C@@H](C)[C@@H](O)C=O	86388462	573396620	/nfs/dbraw/zinc/39/66/20/573396620.db2.gz	IBQPEMCNMXJFSB-RITPCOANSA-N	0	0	116.160	0.592	10	30		ACEERN
COC1=C(C(C)=O)C(=O)[C@@H]2C[C@H]12	238386314	573396746	/nfs/dbraw/zinc/39/67/46/573396746.db2.gz	MPGDHKXUJFRUJD-RITPCOANSA-N	0	0	166.176	0.695	10	30		ACEERN
CO[C@]12C=CC(=O)C[C@H]1CCO2	238387036	573396753	/nfs/dbraw/zinc/39/67/53/573396753.db2.gz	XEIZLYFMJNDOHQ-APPZFPTMSA-N	0	0	168.192	0.895	10	30		ACEERN
CN(CC=O)C[C@](C)(O)C(F)(F)F	714689163	573396758	/nfs/dbraw/zinc/39/67/58/573396758.db2.gz	NICSGIJQWCTNBI-LURJTMIESA-N	0	0	199.172	0.430	10	30		ACEERN
N#Cc1c(N)sc2c1CNC2=O	259611209	573396820	/nfs/dbraw/zinc/39/68/20/573396820.db2.gz	GBAOQBBEQAHJIB-UHFFFAOYSA-N	0	0	179.204	0.445	10	30		ACEERN
CC[C@@H](C)[C@H](O)C=O	86388459	573396834	/nfs/dbraw/zinc/39/68/34/573396834.db2.gz	IBQPEMCNMXJFSB-PHDIDXHHSA-N	0	0	116.160	0.592	10	30		ACEERN
N#C[C@@H]1CCCn2c1nc1c2CNC1	259611180	573396913	/nfs/dbraw/zinc/39/69/13/573396913.db2.gz	FZSUMEFBSRXTIK-ZETCQYMHSA-N	0	0	188.234	0.887	10	30		ACEERN
C=C(C)C(=O)O[C@@H](C)C=O	118328982	573396953	/nfs/dbraw/zinc/39/69/53/573396953.db2.gz	DYBFNOGJZRAJKE-LURJTMIESA-N	0	0	142.154	0.693	10	30		ACEERN
Cc1c(CCC#N)[nH]c(=O)[nH]c1=O	259611157	573397008	/nfs/dbraw/zinc/39/70/08/573397008.db2.gz	FXZPJFMDJKGBHW-UHFFFAOYSA-N	0	0	179.179	0.652	10	30		ACEERN
CC[C@H](C)[C@](C)(O)C=O	86388489	573397109	/nfs/dbraw/zinc/39/71/09/573397109.db2.gz	NQYCOZGPHRZXCS-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
CC#C[C@H](O)[C@]1(OC)C=C[C@@H](OC)O1	238386522	573398641	/nfs/dbraw/zinc/39/86/41/573398641.db2.gz	BQKAHBQWXAELPV-GUBZILKMSA-N	0	0	198.218	0.272	10	30		ACEERN
N#C[C@H]1CCCn2c1nc1c2CNC1	259611179	573397999	/nfs/dbraw/zinc/39/79/99/573397999.db2.gz	FZSUMEFBSRXTIK-SSDOTTSWSA-N	0	0	188.234	0.887	10	30		ACEERN
C=C(C)[C@H](NC(=O)OC)OC	238386205	573398012	/nfs/dbraw/zinc/39/80/12/573398012.db2.gz	XTJHVPITSNTLPF-ZCFIWIBFSA-N	0	0	159.185	0.891	10	30		ACEERN
COc1ccnc2c(C#N)c(C)nn12	238386420	573398390	/nfs/dbraw/zinc/39/83/90/573398390.db2.gz	KDPXXSQRAYBYRU-UHFFFAOYSA-N	0	0	188.190	0.918	10	30		ACEERN
CO[C@]12C=CC(=O)[C@H]1CC2	238385649	573398470	/nfs/dbraw/zinc/39/84/70/573398470.db2.gz	OAYMHPHKKZUJMT-HTRCEHHLSA-N	0	0	138.166	0.921	10	30		ACEERN
Cn1cnc(-c2noc(CC#N)n2)c1	259611195	573398506	/nfs/dbraw/zinc/39/85/06/573398506.db2.gz	GADITJMFZXCWQJ-UHFFFAOYSA-N	0	0	189.178	0.536	10	30		ACEERN
C[C@H]1COc2c(C#N)nn(C)c2N1	259611212	573398527	/nfs/dbraw/zinc/39/85/27/573398527.db2.gz	GBEMKTGQTIJEGB-YFKPBYRVSA-N	0	0	178.195	0.485	10	30		ACEERN
CO[C@]12C=CC(=O)C[C@@H]1CCO2	238387048	573398712	/nfs/dbraw/zinc/39/87/12/573398712.db2.gz	XEIZLYFMJNDOHQ-CBAPKCEASA-N	0	0	168.192	0.895	10	30		ACEERN
COCC(C)(C)N(C)C[C@](C)(N)C#N	308572970	573398744	/nfs/dbraw/zinc/39/87/44/573398744.db2.gz	LHYPOFZOSDBXHV-SNVBAGLBSA-N	0	0	199.298	0.584	10	30		ACEERN
CC(C)NC(=NN)c1ccncc1F	83094421	573398879	/nfs/dbraw/zinc/39/88/79/573398879.db2.gz	OUZNXFPSLPVHKB-UHFFFAOYSA-N	0	0	196.229	0.839	10	30		ACEERN
C[C@@]1(C2CC2)CC(=O)N(CC=O)N1	257810222	573399073	/nfs/dbraw/zinc/39/90/73/573399073.db2.gz	AGGRBBXKTBFBQL-VIFPVBQESA-N	0	0	182.223	0.091	10	30		ACEERN
COc1ccc(CC#N)c(N)c1N	238379820	573399076	/nfs/dbraw/zinc/39/90/76/573399076.db2.gz	BOIGWGKKUULPJV-UHFFFAOYSA-N	0	0	177.207	0.926	10	30		ACEERN
CO[C@]12C=CC(=O)[C@@H]1CC2	238386182	573399178	/nfs/dbraw/zinc/39/91/78/573399178.db2.gz	OAYMHPHKKZUJMT-POYBYMJQSA-N	0	0	138.166	0.921	10	30		ACEERN
N#CCNCC[C@@H]1CCOC1	236210061	573399428	/nfs/dbraw/zinc/39/94/28/573399428.db2.gz	DQKBEFKUTJTAPA-MRVPVSSYSA-N	0	0	154.213	0.526	10	30		ACEERN
C[C@H](C#N)OCCn1ccnc1C#N	308572869	573399576	/nfs/dbraw/zinc/39/95/76/573399576.db2.gz	FWWSYOQLPIHFRQ-MRVPVSSYSA-N	0	0	190.206	0.683	10	30		ACEERN
C[C@@H](C#N)OCCn1ccnc1C#N	308572870	573399614	/nfs/dbraw/zinc/39/96/14/573399614.db2.gz	FWWSYOQLPIHFRQ-QMMMGPOBSA-N	0	0	190.206	0.683	10	30		ACEERN
CN1CC[C@H](N(C)C)[C@H](C#N)C1	259611246	573399693	/nfs/dbraw/zinc/39/96/93/573399693.db2.gz	HDFMXRBYFUKPRF-BDAKNGLRSA-N	0	0	167.256	0.392	10	30		ACEERN
C#CCC(CC#C)N[C@H](C)C(=O)OC	308571167	573399695	/nfs/dbraw/zinc/39/96/95/573399695.db2.gz	CABXVHIVURPRKS-SECBINFHSA-N	0	0	193.246	0.553	10	30		ACEERN
CCN(C[C@@H](N)C#N)C(C)(C)C	394316728	573399735	/nfs/dbraw/zinc/39/97/35/573399735.db2.gz	AYIHQBNRYSXEQB-QMMMGPOBSA-N	0	0	169.272	0.958	10	30		ACEERN
CO[C@@H]1C(=O)C=CO[C@@H]1C	238387276	573399813	/nfs/dbraw/zinc/39/98/13/573399813.db2.gz	XTZTWZQWBFSVJO-VDTYLAMSSA-N	0	0	142.154	0.503	10	30		ACEERN
N#Cc1ccncc1OCCCO	135623363	573399853	/nfs/dbraw/zinc/39/98/53/573399853.db2.gz	HPQGZDKOLYFCTO-UHFFFAOYSA-N	0	0	178.191	0.714	10	30		ACEERN
COC1=CC(=O)N[C@H]2C[C@H](C#N)[C@@H]12	238387300	573400010	/nfs/dbraw/zinc/40/00/10/573400010.db2.gz	QNSNLOCQKLFDHN-QIOHGKGESA-N	0	0	178.191	0.175	10	30		ACEERN
C#CCONCCC(=O)OC(C)(C)C	308572922	573400056	/nfs/dbraw/zinc/40/00/56/573400056.db2.gz	LGIXHLZFOVCBPM-UHFFFAOYSA-N	0	0	199.250	0.873	10	30		ACEERN
COc1cc(O)c2[nH]cccc-2c1=O	238387750	573400093	/nfs/dbraw/zinc/40/00/93/573400093.db2.gz	GRTLQJDTXNRYSO-RCOVLWMOSA-N	0	0	191.186	0.294	10	30		ACEERN
COc1cc(O)c2[nH]cccc-2c1=O	238387764	573400138	/nfs/dbraw/zinc/40/01/38/573400138.db2.gz	GRTLQJDTXNRYSO-MUWHJKNJSA-N	0	0	191.186	0.294	10	30		ACEERN
C=C(CO)C1CCOCC1	258340695	573400213	/nfs/dbraw/zinc/40/02/13/573400213.db2.gz	XRQQZXHLSVQWTC-UHFFFAOYSA-N	0	0	142.198	0.962	10	30		ACEERN
C#CCC(CC#C)N[C@@H](C)C(=O)OC	308571169	573400330	/nfs/dbraw/zinc/40/03/30/573400330.db2.gz	CABXVHIVURPRKS-VIFPVBQESA-N	0	0	193.246	0.553	10	30		ACEERN
CON[C@H]1CCC[C@@H]1C#N	83099507	573400345	/nfs/dbraw/zinc/40/03/45/573400345.db2.gz	MRLVAFKPXOTJGS-RQJHMYQMSA-N	0	0	140.186	0.830	10	30		ACEERN
C=C[C@H]1OC(C)(C)O[C@H]1C(N)=O	34165773	573406999	/nfs/dbraw/zinc/40/69/99/573406999.db2.gz	VCFOUBSACDLDHP-PHDIDXHHSA-N	0	0	171.196	0.178	10	30		ACEERN
C=CCO[C@H](C)C(=O)N[C@@H](C)CO	308380290	573406417	/nfs/dbraw/zinc/40/64/17/573406417.db2.gz	PZPNNJGBRWDXSL-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
COC1=C[C@H]2C[C@H]2C(=O)C1=O	238389640	573406544	/nfs/dbraw/zinc/40/65/44/573406544.db2.gz	JHONHQWRAADIDF-RFZPGFLSSA-N	0	0	152.149	0.305	10	30		ACEERN
CC(=O)CC(=O)N[C@@H](C)CC#N	50392601	573406608	/nfs/dbraw/zinc/40/66/08/573406608.db2.gz	VPRRFJUBAVJISL-LURJTMIESA-N	0	0	168.196	0.384	10	30		ACEERN
Cc1n[nH]c(C)c1[C@H](N)C#N	83116889	573406779	/nfs/dbraw/zinc/40/67/79/573406779.db2.gz	LWRACFUYOGKHPW-ZCFIWIBFSA-N	0	0	150.185	0.550	10	30		ACEERN
N#C[C@@H](CN)c1ccco1	258645766	573406840	/nfs/dbraw/zinc/40/68/40/573406840.db2.gz	SMFMDHIJPDSWGR-ZCFIWIBFSA-N	0	0	136.154	0.845	10	30		ACEERN
Cc1c(C#N)cnc(N)c1N	118676767	573412424	/nfs/dbraw/zinc/41/24/24/573412424.db2.gz	CAIOLPBBLOJYRW-UHFFFAOYSA-N	0	0	148.169	0.426	10	30		ACEERN
C=C[C@@H]1CO[C@@H]([C@@H](O)C=C)[C@@H]1CCO	308578045	573412476	/nfs/dbraw/zinc/41/24/76/573412476.db2.gz	IKMYTMDOEHCDEA-CHWFTXMASA-N	0	0	198.262	0.733	10	30		ACEERN
N#CC[C@H](N)[C@@H](O)c1ccc(O)cc1	259610972	573412534	/nfs/dbraw/zinc/41/25/34/573412534.db2.gz	GTKJKHUUIDAEKD-UWVGGRQHSA-N	0	0	192.218	0.667	10	30		ACEERN
CCC1=NOC(=O)[C@@H]1C	107217272	573412599	/nfs/dbraw/zinc/41/25/99/573412599.db2.gz	KOQGOHGHIDJVDX-SCSAIBSYSA-N	0	0	127.143	0.945	10	30		ACEERN
N#Cc1cc([C@@H](O)C2CC2)[nH]n1	259442275	573412627	/nfs/dbraw/zinc/41/26/27/573412627.db2.gz	KDJVMSFDCDZNET-QMMMGPOBSA-N	0	0	163.180	0.725	10	30		ACEERN
C[C@@H](C#N)c1cc(N)n[nH]1	107217421	573412675	/nfs/dbraw/zinc/41/26/75/573412675.db2.gz	KEVLWWGMTQPNPT-BYPYZUCNSA-N	0	0	136.158	0.619	10	30		ACEERN
CC(=NN)c1cc(O)ccc1O	118621562	573412698	/nfs/dbraw/zinc/41/26/98/573412698.db2.gz	JPPMWSFHVDTWEQ-YHYXMXQVSA-N	0	0	166.180	0.781	10	30		ACEERN
C/C(Cl)=N/[C@@H](C)O	238381322	573412784	/nfs/dbraw/zinc/41/27/84/573412784.db2.gz	HKYWIGMVVVCIHD-NQVOMJLRSA-N	0	0	121.567	0.982	10	30		ACEERN
N#CCc1cc(N)n[nH]1	107217086	573412786	/nfs/dbraw/zinc/41/27/86/573412786.db2.gz	NUPSRNRSAGEAMN-UHFFFAOYSA-N	0	0	122.131	0.058	10	30		ACEERN
C[C@@H]1C(C#N)C(=O)CN1C	107217489	573412829	/nfs/dbraw/zinc/41/28/29/573412829.db2.gz	SYHYLGBLBBTCCP-RITPCOANSA-N	0	0	138.170	0.029	10	30		ACEERN
C[C@H](CNC(=O)C/C(N)=N/O)C1CC1	133572174	573412848	/nfs/dbraw/zinc/41/28/48/573412848.db2.gz	MCCDLMALTLIMEK-ZCFIWIBFSA-N	0	0	199.254	0.285	10	30		ACEERN
C#CCC[C@@H](NN)c1ccnn1C	133662132	573412961	/nfs/dbraw/zinc/41/29/61/573412961.db2.gz	ADGJUVGVUQUKFK-MRVPVSSYSA-N	0	0	178.239	0.338	10	30		ACEERN
C#CCC[C@H](NN)[C@H]1C[C@@H]1C	235591488	573412964	/nfs/dbraw/zinc/41/29/64/573412964.db2.gz	WGBJXECHKSMOQH-CIUDSAMLSA-N	0	0	152.241	0.888	10	30		ACEERN
N#CCc1cc(=O)o[nH]1	107217111	573412999	/nfs/dbraw/zinc/41/29/99/573412999.db2.gz	MEYOSTUTSFSLJL-UHFFFAOYSA-N	0	0	124.099	0.034	10	30		ACEERN
CO[C@H](C)c1nc(C)c(C#N)c(N)n1	135632211	573416409	/nfs/dbraw/zinc/41/64/09/573416409.db2.gz	BFXWXMBZLZABSD-ZCFIWIBFSA-N	0	0	192.222	0.946	10	30		ACEERN
C[C@@H]1OC=C[C@H](N[C@H](C)C#N)[C@H]1O	238383831	573416477	/nfs/dbraw/zinc/41/64/77/573416477.db2.gz	LQUCNYUTSXFDGI-XGEHTFHBSA-N	0	0	182.223	0.150	10	30		ACEERN
CN1C[C@H](C#N)[C@@H](O)C1(C)C	107219716	573416601	/nfs/dbraw/zinc/41/66/01/573416601.db2.gz	NGFCHSSSXUENQU-NKWVEPMBSA-N	0	0	154.213	0.211	10	30		ACEERN
COC1(OC)C=CC(=O)[C@H]2C[C@H]21	238383999	573416741	/nfs/dbraw/zinc/41/67/41/573416741.db2.gz	HFKSPICZPMZVTR-NKWVEPMBSA-N	0	0	168.192	0.751	10	30		ACEERN
COC1[C@H](C=O)CC[C@H]1C=O	238383163	573416749	/nfs/dbraw/zinc/41/67/49/573416749.db2.gz	VUCJEOJYZXQUAY-BQBZGAKWSA-N	0	0	156.181	0.425	10	30		ACEERN
C[C@@H](CC#N)C[C@@H]1NC(=O)NC1=O	238384538	573416787	/nfs/dbraw/zinc/41/67/87/573416787.db2.gz	MXTNYHXXFHPONY-WDSKDSINSA-N	0	0	181.195	0.134	10	30		ACEERN
C#C[C@@H](C)COCCO	238384671	573416821	/nfs/dbraw/zinc/41/68/21/573416821.db2.gz	YBCRRHXJLGYNLC-SSDOTTSWSA-N	0	0	128.171	0.265	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)c1nncn1C	50418457	573416823	/nfs/dbraw/zinc/41/68/23/573416823.db2.gz	IFILBGOUECIDCD-HTQZYQBOSA-N	0	0	193.254	0.768	10	30		ACEERN
CO[C@H]1O[C@H](C=O)CC=C1C	238383358	573416831	/nfs/dbraw/zinc/41/68/31/573416831.db2.gz	CGIKPOHFOUOTOK-YUMQZZPRSA-N	0	0	156.181	0.893	10	30		ACEERN
C#Cc1ccnc(CC(=O)OC)c1	238384226	573416904	/nfs/dbraw/zinc/41/69/04/573416904.db2.gz	AKVWZILEDWOWQP-UHFFFAOYSA-N	0	0	175.187	0.778	10	30		ACEERN
C[C@@H](CNC(=O)C/C(N)=N/O)C1CC1	133571971	573416918	/nfs/dbraw/zinc/41/69/18/573416918.db2.gz	MCCDLMALTLIMEK-LURJTMIESA-N	0	0	199.254	0.285	10	30		ACEERN
COc1nc2nonc2nc1N=[N+]=[N-]	238383707	573416933	/nfs/dbraw/zinc/41/69/33/573416933.db2.gz	DXXWVRVTXACBRO-UHFFFAOYSA-N	0	0	193.126	0.963	10	30		ACEERN
CO[C@@H](C)c1nc(C)c(C#N)c(N)n1	135632241	573416970	/nfs/dbraw/zinc/41/69/70/573416970.db2.gz	BFXWXMBZLZABSD-LURJTMIESA-N	0	0	192.222	0.946	10	30		ACEERN
COc1ccc(O)c(/C=N/N)c1	118618151	573417016	/nfs/dbraw/zinc/41/70/16/573417016.db2.gz	KZRVXOAQVUFWLN-BJMVGYQFSA-N	0	0	166.180	0.693	10	30		ACEERN
CN=C1NC(=O)[C@@H](C2(C)CCC2)N1	686128466	573419178	/nfs/dbraw/zinc/41/91/78/573419178.db2.gz	BSCHDSDKCNFPLB-LURJTMIESA-N	0	0	181.239	0.250	10	30		ACEERN
O=CCNC(=O)NC1CCCC1	258334449	573419188	/nfs/dbraw/zinc/41/91/88/573419188.db2.gz	YUDFCZIXAWLXCU-UHFFFAOYSA-N	0	0	170.212	0.427	10	30		ACEERN
C=C1C[C@@H]2C(=O)NC(C)=C[C@@]12OC	238383732	573419190	/nfs/dbraw/zinc/41/91/90/573419190.db2.gz	MYWCFVHWRAVMMX-PSASIEDQSA-N	0	0	179.219	0.981	10	30		ACEERN
C#CCONC(=O)[C@H]1CCC[C@H]1C[NH3+]	308579293	573419256	/nfs/dbraw/zinc/41/92/56/573419256.db2.gz	OHOMKYCFZMXPMG-IUCAKERBSA-N	0	0	196.250	0.042	10	30		ACEERN
C=C[C@H]1O[C@H]1CCC=O	211750711	573419304	/nfs/dbraw/zinc/41/93/04/573419304.db2.gz	QPJQCVDESVZRRR-RQJHMYQMSA-N	0	0	126.155	0.919	10	30		ACEERN
C#CCN(C)C(=O)C[C@H]1CCOC1	308463270	573419353	/nfs/dbraw/zinc/41/93/53/573419353.db2.gz	IFCJODGMIISVFX-SECBINFHSA-N	0	0	181.235	0.505	10	30		ACEERN
C#CCONC(=O)[C@@H]1CCC[C@@H]1C[NH3+]	308579294	573419408	/nfs/dbraw/zinc/41/94/08/573419408.db2.gz	OHOMKYCFZMXPMG-RKDXNWHRSA-N	0	0	196.250	0.042	10	30		ACEERN
CN(C)c1cnc(C#N)o1	259443875	573419518	/nfs/dbraw/zinc/41/95/18/573419518.db2.gz	VNVWHPQVHLCQQW-UHFFFAOYSA-N	0	0	137.142	0.612	10	30		ACEERN
CCN(CCO)c1cccnc1C#N	129892594	573419544	/nfs/dbraw/zinc/41/95/44/573419544.db2.gz	KHXXXJUQYNKSEH-UHFFFAOYSA-N	0	0	191.234	0.772	10	30		ACEERN
CCc1nnc([C@H](C)NCC#N)[nH]1	308381836	573419580	/nfs/dbraw/zinc/41/95/80/573419580.db2.gz	UWOQJFYLPXJGQJ-LURJTMIESA-N	0	0	179.227	0.541	10	30		ACEERN
CO[C@@]1(O)C=C(C)C(C)=CC1=O	238383369	573419684	/nfs/dbraw/zinc/41/96/84/573419684.db2.gz	HTBIIKYOGUTCBV-VIFPVBQESA-N	0	0	168.192	0.797	10	30		ACEERN
CC[C@@H]1[C@H](O)[C@H](C#N)CN1C	107219699	573419686	/nfs/dbraw/zinc/41/96/86/573419686.db2.gz	DGJMRNAVWVORIR-BWZBUEFSSA-N	0	0	154.213	0.211	10	30		ACEERN
C#CCC[C@@H](NN)c1cnn(C)c1C	133709192	573419725	/nfs/dbraw/zinc/41/97/25/573419725.db2.gz	HVPIGWVGOKMMTG-SNVBAGLBSA-N	0	0	192.266	0.646	10	30		ACEERN
C#CCC[C@H](NN)c1ccnnc1	133712051	573419741	/nfs/dbraw/zinc/41/97/41/573419741.db2.gz	RULQUXFIDSMWQJ-VIFPVBQESA-N	0	0	176.223	0.394	10	30		ACEERN
C=C[C@@H]1O[C@H]1CCC=O	211750798	573419743	/nfs/dbraw/zinc/41/97/43/573419743.db2.gz	QPJQCVDESVZRRR-BQBZGAKWSA-N	0	0	126.155	0.919	10	30		ACEERN
COC(=O)N1CC[C@@H](C#N)C1	107219472	573419788	/nfs/dbraw/zinc/41/97/88/573419788.db2.gz	SILYFVASWJNVBZ-LURJTMIESA-N	0	0	154.169	0.598	10	30		ACEERN
C[NH+](C)CCc1c(C#N)o[n-]c1=O	259444889	573419827	/nfs/dbraw/zinc/41/98/27/573419827.db2.gz	NIFUOSQTUSHFAT-UHFFFAOYSA-N	0	0	181.195	0.356	10	30		ACEERN
C#CCC[C@@H](NN)c1csnn1	133673969	573419859	/nfs/dbraw/zinc/41/98/59/573419859.db2.gz	JFMXXOLXLVKPRX-ZCFIWIBFSA-N	0	0	182.252	0.456	10	30		ACEERN
C#CCC[C@@H](NN)c1ccnnc1	133712282	573421096	/nfs/dbraw/zinc/42/10/96/573421096.db2.gz	RULQUXFIDSMWQJ-SECBINFHSA-N	0	0	176.223	0.394	10	30		ACEERN
CCc1nnc([C@@H](C)NCC#N)[nH]1	308381838	573420333	/nfs/dbraw/zinc/42/03/33/573420333.db2.gz	UWOQJFYLPXJGQJ-ZCFIWIBFSA-N	0	0	179.227	0.541	10	30		ACEERN
CS/C(C)=N/C(=O)N(C)CO	238399370	573420497	/nfs/dbraw/zinc/42/04/97/573420497.db2.gz	WVLCTPZWWWLMML-FNORWQNLSA-N	0	0	176.241	0.769	10	30		ACEERN
C#CCC[C@@H](COC(C)C)NN	133652464	573420521	/nfs/dbraw/zinc/42/05/21/573420521.db2.gz	LEGRYDQWPBOUMV-VIFPVBQESA-N	0	0	170.256	0.657	10	30		ACEERN
C[C@H](NCCC#N)c1nncn1C	50419291	573420654	/nfs/dbraw/zinc/42/06/54/573420654.db2.gz	YNMHDERWIAYSBI-ZETCQYMHSA-N	0	0	179.227	0.379	10	30		ACEERN
COCC[C@@H](COC)N[C@H](C)C#N	308380956	573420660	/nfs/dbraw/zinc/42/06/60/573420660.db2.gz	QFFPPMNGAZFNOQ-BDAKNGLRSA-N	0	0	186.255	0.540	10	30		ACEERN
CO[C@@H]1CCCN[C@@H]1CC#N	238399433	573420706	/nfs/dbraw/zinc/42/07/06/573420706.db2.gz	JDBUFGARQRPDQZ-HTQZYQBOSA-N	0	0	154.213	0.667	10	30		ACEERN
CC[C@H]1C(=O)[C@H](C#N)CCN1C	107221860	573420762	/nfs/dbraw/zinc/42/07/62/573420762.db2.gz	AVVOXUOUPCWUMR-YUMQZZPRSA-N	0	0	166.224	0.809	10	30		ACEERN
COC(=O)[C@@]1(C)CCC(=O)C=C1CO	238391434	573423721	/nfs/dbraw/zinc/42/37/21/573423721.db2.gz	SAFDBZOLAPKPRE-JTQLQIEISA-N	0	0	198.218	0.447	10	30		ACEERN
O=CCc1nc(-c2cccnc2)no1	258026076	573420823	/nfs/dbraw/zinc/42/08/23/573420823.db2.gz	NRBQBLRJKZBEDS-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
C=C(CO)C[C@H]1CCS(=O)(=O)C1	258026288	573420852	/nfs/dbraw/zinc/42/08/52/573420852.db2.gz	BTUFHKCYMXJTND-MRVPVSSYSA-N	0	0	190.264	0.360	10	30		ACEERN
C#CCC[C@H](NN)c1cnsn1	133678052	573420923	/nfs/dbraw/zinc/42/09/23/573420923.db2.gz	PFRLSKIIMDEYPE-LURJTMIESA-N	0	0	182.252	0.456	10	30		ACEERN
C[C@@H]1C=CC(=O)C[C@@H]1CO	238399341	573420927	/nfs/dbraw/zinc/42/09/27/573420927.db2.gz	ARVUABAMSVKUAE-RNFRBKRXSA-N	0	0	140.182	0.760	10	30		ACEERN
Cc1n[nH]cc1-c1ncc(C#N)n1C	259444315	573420940	/nfs/dbraw/zinc/42/09/40/573420940.db2.gz	VTKAXSYEYFSXJI-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
COCCc1nsc(NCC#N)n1	308381192	573420945	/nfs/dbraw/zinc/42/09/45/573420945.db2.gz	URTDWNSFMFCTGC-UHFFFAOYSA-N	0	0	198.251	0.662	10	30		ACEERN
C=C[C@@H](O)CCC=O	118726044	573420966	/nfs/dbraw/zinc/42/09/66/573420966.db2.gz	YIZRARSWIQQYMC-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
C[C@@H]1C=CC(=O)C[C@H]1CO	238399363	573421002	/nfs/dbraw/zinc/42/10/02/573421002.db2.gz	ARVUABAMSVKUAE-RQJHMYQMSA-N	0	0	140.182	0.760	10	30		ACEERN
C=C[C@H]1O[C@@H]1CCC=O	211750866	573421034	/nfs/dbraw/zinc/42/10/34/573421034.db2.gz	QPJQCVDESVZRRR-RNFRBKRXSA-N	0	0	126.155	0.919	10	30		ACEERN
COC[C@](C)(Cl)C=O	238390601	573423793	/nfs/dbraw/zinc/42/37/93/573423793.db2.gz	JDPGNSFNAYSBBH-RXMQYKEDSA-N	0	0	136.578	0.829	10	30		ACEERN
CO[C@H]1C(=O)C(=O)CC1C(C)C	238391785	573423915	/nfs/dbraw/zinc/42/39/15/573423915.db2.gz	RSVNEXTZPDJDDZ-RKDXNWHRSA-N	0	0	170.208	0.527	10	30		ACEERN
C#CCC[C@@H](NN)c1cnns1	133652015	573423980	/nfs/dbraw/zinc/42/39/80/573423980.db2.gz	ZAOSGDRBZWNWJP-ZCFIWIBFSA-N	0	0	182.252	0.456	10	30		ACEERN
C#CCC[C@@H](NN)c1snnc1C	133650628	573424004	/nfs/dbraw/zinc/42/40/04/573424004.db2.gz	NAKQDNBHUPHONB-SSDOTTSWSA-N	0	0	196.279	0.764	10	30		ACEERN
CC(C)[C@H]1C(=O)[C@H](C#N)CN1C	107221843	573424126	/nfs/dbraw/zinc/42/41/26/573424126.db2.gz	GQUJCLCJEXRBEW-SFYZADRCSA-N	0	0	166.224	0.665	10	30		ACEERN
C[C@@H]1[C@H](C#N)[C@H](O)CN1C1CC1	107221912	573424224	/nfs/dbraw/zinc/42/42/24/573424224.db2.gz	VOSBXFWNRZEKEJ-BWVDBABLSA-N	0	0	166.224	0.354	10	30		ACEERN
C#CCC[C@H](NN)c1cnn(C)c1C	133709380	573424249	/nfs/dbraw/zinc/42/42/49/573424249.db2.gz	HVPIGWVGOKMMTG-JTQLQIEISA-N	0	0	192.266	0.646	10	30		ACEERN
C[C@@H]1C(C#N)C(=O)CN1C1CC1	107221349	573424253	/nfs/dbraw/zinc/42/42/53/573424253.db2.gz	PQEUZXDWFREZKJ-SVRRBLITSA-N	0	0	164.208	0.562	10	30		ACEERN
CC(C)=NNC[C@@H](C)O	238390166	573424385	/nfs/dbraw/zinc/42/43/85/573424385.db2.gz	RBSWYSOBVAGDOU-ZCFIWIBFSA-N	0	0	130.191	0.353	10	30		ACEERN
C=CCN(CCO)c1nc(C)co1	308389104	573424421	/nfs/dbraw/zinc/42/44/21/573424421.db2.gz	XAKUSLJBELSADE-UHFFFAOYSA-N	0	0	182.223	0.968	10	30		ACEERN
CCOC(=O)[C@@H](C#N)c1cncnc1	308389464	573424432	/nfs/dbraw/zinc/42/44/32/573424432.db2.gz	XIEYLNGTXJBTCL-QMMMGPOBSA-N	0	0	191.190	0.647	10	30		ACEERN
C=C(C)C[C@H](O)[C@H](C)O	235598235	573424581	/nfs/dbraw/zinc/42/45/81/573424581.db2.gz	BDIZQVREGVYPKB-BQBZGAKWSA-N	0	0	130.187	0.694	10	30		ACEERN
CC(C)N1CC(=O)[C@H](C#N)[C@H]1C	107221878	573424600	/nfs/dbraw/zinc/42/46/00/573424600.db2.gz	AFIVFHBMPZTPLZ-HTQZYQBOSA-N	0	0	166.224	0.808	10	30		ACEERN
CC[C@H](C#N)NC[C@H]1[C@@H]2COC[C@H]12	308389307	573424625	/nfs/dbraw/zinc/42/46/25/573424625.db2.gz	YTVRXPPAUWRLFC-KYXWUPHJSA-N	0	0	180.251	0.771	10	30		ACEERN
C[C@@H]1[C@H](O)[C@H](C#N)CN1C1CC1	107221922	573424840	/nfs/dbraw/zinc/42/48/40/573424840.db2.gz	CLIHGAHRBRDJBA-BHNWBGBOSA-N	0	0	166.224	0.354	10	30		ACEERN
C[C@H]1C(=O)[C@@H](C#N)CN1C1CC1	107221370	573424870	/nfs/dbraw/zinc/42/48/70/573424870.db2.gz	NCCCLYJWZDGOEN-BQBZGAKWSA-N	0	0	164.208	0.562	10	30		ACEERN
C=C(CO)C[C@@H]1CCS(=O)(=O)C1	258026290	573424991	/nfs/dbraw/zinc/42/49/91/573424991.db2.gz	BTUFHKCYMXJTND-QMMMGPOBSA-N	0	0	190.264	0.360	10	30		ACEERN
C#CCC[C@@H](NN)[C@H]1CCCCO1	133685418	573425001	/nfs/dbraw/zinc/42/50/01/573425001.db2.gz	DENNRBVLWCPVBC-NXEZZACHSA-N	0	0	182.267	0.801	10	30		ACEERN
CC(C)N1CCC(=O)[C@@H](C#N)C1	107221905	573425043	/nfs/dbraw/zinc/42/50/43/573425043.db2.gz	AVNVRPYPAVNEQZ-QMMMGPOBSA-N	0	0	166.224	0.809	10	30		ACEERN
CC(C)N1CCC(C#N)C(=O)C1	107221898	573425103	/nfs/dbraw/zinc/42/51/03/573425103.db2.gz	ZPVJZEGAFPDELN-QMMMGPOBSA-N	0	0	166.224	0.809	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1cncnc1	308389463	573425331	/nfs/dbraw/zinc/42/53/31/573425331.db2.gz	XIEYLNGTXJBTCL-MRVPVSSYSA-N	0	0	191.190	0.647	10	30		ACEERN
CC(C)N1CC(=O)[C@@H](C#N)[C@H]1C	107221873	573425335	/nfs/dbraw/zinc/42/53/35/573425335.db2.gz	AFIVFHBMPZTPLZ-SFYZADRCSA-N	0	0	166.224	0.808	10	30		ACEERN
N#C[C@@H]1CN(C2CC2)CC[C@H]1O	107221944	573425339	/nfs/dbraw/zinc/42/53/39/573425339.db2.gz	GLYAFYLYTVWGIN-VXNVDRBHSA-N	0	0	166.224	0.355	10	30		ACEERN
C#CCCC[C@H](O)[C@H](C)O	235598471	573427765	/nfs/dbraw/zinc/42/77/65/573427765.db2.gz	SUJXIWOWUWFCOK-YUMQZZPRSA-N	0	0	142.198	0.532	10	30		ACEERN
COC(=O)N1CC[C@H](CC#N)C1	107223197	573427821	/nfs/dbraw/zinc/42/78/21/573427821.db2.gz	CQVHHPWRQHAXJR-ZETCQYMHSA-N	0	0	168.196	0.988	10	30		ACEERN
O=CCN1CCc2ccncc21	258029227	573427840	/nfs/dbraw/zinc/42/78/40/573427840.db2.gz	CRGPNRDBTMPILM-UHFFFAOYSA-N	0	0	162.192	0.643	10	30		ACEERN
C#CCNC(=S)N[C@@H](CC)CC#C	308389293	573427096	/nfs/dbraw/zinc/42/70/96/573427096.db2.gz	YTJCNYKCEINBQS-VIFPVBQESA-N	0	0	194.303	0.886	10	30		ACEERN
CC[C@H](CC#N)NC=O	83145899	573427103	/nfs/dbraw/zinc/42/71/03/573427103.db2.gz	ZVDILSQGVKTXMM-ZCFIWIBFSA-N	0	0	126.159	0.425	10	30		ACEERN
C[C@H](CC#N)NC=O	83145885	573427235	/nfs/dbraw/zinc/42/72/35/573427235.db2.gz	WQJGIFWXGVSXFP-RXMQYKEDSA-N	0	0	112.132	0.035	10	30		ACEERN
CCN(C=O)CCC#N	83145605	573427412	/nfs/dbraw/zinc/42/74/12/573427412.db2.gz	RBHUJQUOUVTSBA-UHFFFAOYSA-N	0	0	126.159	0.378	10	30		ACEERN
CO[C@@H]1C=CC(=O)C=C[C@@H]1O	238393254	573427422	/nfs/dbraw/zinc/42/74/22/573427422.db2.gz	VVGBQSGKOSLPNG-JGVFFNPUSA-N	0	0	154.165	0.057	10	30		ACEERN
COC(=O)N1CC[C@@H](CC#N)C1	107223199	573427628	/nfs/dbraw/zinc/42/76/28/573427628.db2.gz	CQVHHPWRQHAXJR-SSDOTTSWSA-N	0	0	168.196	0.988	10	30		ACEERN
COC(=O)N1C[C@@H](C#N)C[C@H]1C	107223185	573431404	/nfs/dbraw/zinc/43/14/04/573431404.db2.gz	YSOKOLMQGFUOJH-RNFRBKRXSA-N	0	0	168.196	0.987	10	30		ACEERN
CC(C)N(CC#N)CC[C@H](C)O	133784652	573431433	/nfs/dbraw/zinc/43/14/33/573431433.db2.gz	IJAZLZFKAUEHKB-VIFPVBQESA-N	0	0	170.256	0.991	10	30		ACEERN
CC(C)N(C=O)CC#N	83146363	573431435	/nfs/dbraw/zinc/43/14/35/573431435.db2.gz	LWZGELLHFNNTMS-UHFFFAOYSA-N	0	0	126.159	0.377	10	30		ACEERN
C[C@]1(C=O)CCCCS1(=O)=O	257812038	573431436	/nfs/dbraw/zinc/43/14/36/573431436.db2.gz	BKOGDIIDTKLIFR-SSDOTTSWSA-N	0	0	176.237	0.543	10	30		ACEERN
C#CCC[C@@H](C[C@@H](C)COC)NN	133750637	573430716	/nfs/dbraw/zinc/43/07/16/573430716.db2.gz	LPNZXTJRPLLPFQ-ZJUUUORDSA-N	0	0	184.283	0.904	10	30		ACEERN
O=C[C@@H](F)[C@H]1CCCS(=O)(=O)C1	257811877	573430744	/nfs/dbraw/zinc/43/07/44/573430744.db2.gz	BLTMSJLNUKSIPO-NKWVEPMBSA-N	0	0	194.227	0.348	10	30		ACEERN
C/C=N/N(C)C(=S)NCC	144193542	573430791	/nfs/dbraw/zinc/43/07/91/573430791.db2.gz	MSHBDDZWZCTEQA-VMPITWQZSA-N	0	0	159.258	0.818	10	30		ACEERN
C[C@H](CO)CN1CCCC(=O)O1	257812352	573430819	/nfs/dbraw/zinc/43/08/19/573430819.db2.gz	BMGXJACTOODSJO-ZETCQYMHSA-N	0	0	173.212	0.169	10	30		ACEERN
COc1cc(C#N)c2c(c1)CNC2=O	238393190	573431016	/nfs/dbraw/zinc/43/10/16/573431016.db2.gz	MWKCGIAXSJCWBJ-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
C=C(C)CNc1nc(N)nc(OC)n1	238392630	573431111	/nfs/dbraw/zinc/43/11/11/573431111.db2.gz	PAZSNUOIXGCXPR-UHFFFAOYSA-N	0	0	195.226	0.450	10	30		ACEERN
N#CCN(C=O)C1CCCC1	83146362	573431180	/nfs/dbraw/zinc/43/11/80/573431180.db2.gz	YAHKWNQACOLOPR-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
C=CC[C@@H]1OCCC1=O	144149317	573431203	/nfs/dbraw/zinc/43/12/03/573431203.db2.gz	DPMBZFWUEMTXKU-ZETCQYMHSA-N	0	0	126.155	0.921	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1NC=O	83146091	573431250	/nfs/dbraw/zinc/43/12/50/573431250.db2.gz	XVORNWYWDICDNL-NKWVEPMBSA-N	0	0	138.170	0.425	10	30		ACEERN
CCCC1C(=O)C=C[C@@H](C=O)C1(O)O	144205306	573434162	/nfs/dbraw/zinc/43/41/62/573434162.db2.gz	JLMQJRYCUFXQIL-ZETCQYMHSA-N	0	0	198.218	0.664	10	30		ACEERN
N#CCN1C[C@@H](C2CCC2)NC1=O	259448169	573434172	/nfs/dbraw/zinc/43/41/72/573434172.db2.gz	MUWQZKUYKACETP-QMMMGPOBSA-N	0	0	179.223	0.704	10	30		ACEERN
C#CCC[C@@H](NN)c1cnc(C)cn1	133719182	573434333	/nfs/dbraw/zinc/43/43/33/573434333.db2.gz	LBRUEDGHLJIXMX-SECBINFHSA-N	0	0	190.250	0.703	10	30		ACEERN
CC[C@](C)(C#N)NC=O	83146340	573434334	/nfs/dbraw/zinc/43/43/34/573434334.db2.gz	JQQMRERXDQUZTL-ZCFIWIBFSA-N	0	0	126.159	0.425	10	30		ACEERN
[S-]C12OCC(CO1)CO2	259449160	573434371	/nfs/dbraw/zinc/43/43/71/573434371.db2.gz	KIVZXHOTERCMNO-UHFFFAOYSA-N	0	0	148.183	0.221	10	30		ACEERN
CNC(=O)CC[NH2+]CC(C)(C)C#N	405194489	573434490	/nfs/dbraw/zinc/43/44/90/573434490.db2.gz	ZYKMKTFAPBMMRZ-UHFFFAOYSA-N	0	0	183.255	0.262	10	30		ACEERN
C[C@@H]1OCC[C@H](C=O)O1	144273901	573434503	/nfs/dbraw/zinc/43/45/03/573434503.db2.gz	FULCIJJTDPQSAJ-PHDIDXHHSA-N	0	0	130.143	0.337	10	30		ACEERN
CCCS/C(N)=N\[N+](=O)[O-]	215203214	573434557	/nfs/dbraw/zinc/43/45/57/573434557.db2.gz	TXRDUVSDKSFMKM-UHFFFAOYSA-N	0	0	163.202	0.636	10	30		ACEERN
C=CC[C@@H]1NC(=O)[C@H]1C(C)(C)O	144283151	573434621	/nfs/dbraw/zinc/43/46/21/573434621.db2.gz	UHXLXNWEQZMPKE-BQBZGAKWSA-N	0	0	169.224	0.448	10	30		ACEERN
C=CC[C@H]1NC(=O)[C@@H]1C(C)(C)O	144279443	573434687	/nfs/dbraw/zinc/43/46/87/573434687.db2.gz	UHXLXNWEQZMPKE-RNFRBKRXSA-N	0	0	169.224	0.448	10	30		ACEERN
C#CCC[C@H](NN)c1cnc(C)cn1	133719379	573434696	/nfs/dbraw/zinc/43/46/96/573434696.db2.gz	LBRUEDGHLJIXMX-VIFPVBQESA-N	0	0	190.250	0.703	10	30		ACEERN
COC(=O)N1CC[C@@H](C#N)[C@H]1C	107223173	573434756	/nfs/dbraw/zinc/43/47/56/573434756.db2.gz	PYAGLDGFDYWKAO-RQJHMYQMSA-N	0	0	168.196	0.987	10	30		ACEERN
O=C[C@H](F)[C@@H]1CCCS(=O)(=O)C1	257811879	573434881	/nfs/dbraw/zinc/43/48/81/573434881.db2.gz	BLTMSJLNUKSIPO-RQJHMYQMSA-N	0	0	194.227	0.348	10	30		ACEERN
C[C@@]1(C=O)CCCCS1(=O)=O	257812040	573434890	/nfs/dbraw/zinc/43/48/90/573434890.db2.gz	BKOGDIIDTKLIFR-ZETCQYMHSA-N	0	0	176.237	0.543	10	30		ACEERN
C=CCN1C(=S)N[C@H](C)N[C@@H]1C	238398506	573446799	/nfs/dbraw/zinc/44/67/99/573446799.db2.gz	XENNYNCNVYUMPI-RQJHMYQMSA-N	0	0	185.296	0.644	10	30		ACEERN
C=CCOCCNc1ncnc(N)n1	308586093	573446259	/nfs/dbraw/zinc/44/62/59/573446259.db2.gz	MIQPXHFUFSSZHF-UHFFFAOYSA-N	0	0	195.226	0.068	10	30		ACEERN
C=C(CO)CCOC	258346437	573446317	/nfs/dbraw/zinc/44/63/17/573446317.db2.gz	YCJGXRYCWNZFRI-UHFFFAOYSA-N	0	0	116.160	0.571	10	30		ACEERN
COc1cc2c(cc1C#N)OC[C@H]2[NH3+]	238398856	573446384	/nfs/dbraw/zinc/44/63/84/573446384.db2.gz	JOVOTWBPLSSNIM-MRVPVSSYSA-N	0	0	190.202	0.959	10	30		ACEERN
C#CCCOc1cncc(NN)n1	236239348	573446418	/nfs/dbraw/zinc/44/64/18/573446418.db2.gz	UQQCFGCMWZBATP-UHFFFAOYSA-N	0	0	178.195	0.164	10	30		ACEERN
CC[C@H](C#N)CN1CCN(C=O)CC1	258654155	573446460	/nfs/dbraw/zinc/44/64/60/573446460.db2.gz	MYXCZEWVYDNDES-SNVBAGLBSA-N	0	0	195.266	0.310	10	30		ACEERN
C=C1C[C@@H](O)c2cc(OC)nc(=O)n21	238398923	573446491	/nfs/dbraw/zinc/44/64/91/573446491.db2.gz	ZURDCIAMCHLKDJ-SSDOTTSWSA-N	0	0	194.190	0.160	10	30		ACEERN
Cn1ccc(CCC=O)n1	124415796	573457126	/nfs/dbraw/zinc/45/71/26/573457126.db2.gz	BDVPYRQWTALUAM-UHFFFAOYSA-N	0	0	138.170	0.552	10	30		ACEERN
CC1C(=O)C=CC1=O	107264688	573457202	/nfs/dbraw/zinc/45/72/02/573457202.db2.gz	HFXYSMJSQQCXTO-UHFFFAOYSA-N	0	0	110.112	0.331	10	30		ACEERN
N#CCc1nc(C[C@@H]2CCOC2)no1	236238344	573457292	/nfs/dbraw/zinc/45/72/92/573457292.db2.gz	YOASWMSUYFBPNH-ZETCQYMHSA-N	0	0	193.206	0.715	10	30		ACEERN
N#CC1(N)CC(CF)C1	107263616	573457305	/nfs/dbraw/zinc/45/73/05/573457305.db2.gz	VOQHWWCVQVUYQT-UHFFFAOYSA-N	0	0	128.150	0.587	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C#N)C(C)C	130170720	573457364	/nfs/dbraw/zinc/45/73/64/573457364.db2.gz	ZOFQNUFUYWHXCQ-SECBINFHSA-N	0	0	178.235	0.874	10	30		ACEERN
C[C@@H]1OC(=O)C[C@@H](C=O)[C@@H]1C	238401818	573457380	/nfs/dbraw/zinc/45/73/80/573457380.db2.gz	NGSRQJPJIGCRJK-VQVTYTSYSA-N	0	0	156.181	0.773	10	30		ACEERN
N#CCc1nc(N2CCCC2)no1	236238810	573457383	/nfs/dbraw/zinc/45/73/83/573457383.db2.gz	BAEWBHGORYUINB-UHFFFAOYSA-N	0	0	178.195	0.736	10	30		ACEERN
N#C[C@@H]1CCCN1O	138280612	573457490	/nfs/dbraw/zinc/45/74/90/573457490.db2.gz	LEMHTWZMABNIOZ-YFKPBYRVSA-N	0	0	112.132	0.364	10	30		ACEERN
CC(C)(C#N)Cn1cnc(CO)c1	405197238	573457536	/nfs/dbraw/zinc/45/75/36/573457536.db2.gz	OZYXMYAKGAZXAR-UHFFFAOYSA-N	0	0	179.223	0.925	10	30		ACEERN
C[C@@H](O)Cn1ncnc1N=[N+]=[N-]	238403647	573457579	/nfs/dbraw/zinc/45/75/79/573457579.db2.gz	NZPSYMZVQKBSPK-SCSAIBSYSA-N	0	0	168.160	0.601	10	30		ACEERN
C[C@H](NCc1cnnn1C)[C@@H](C)C#N	308590931	573457647	/nfs/dbraw/zinc/45/76/47/573457647.db2.gz	KJOCRBUFBLIOGL-YUMQZZPRSA-N	0	0	193.254	0.453	10	30		ACEERN
CON(CC=O)C(=O)OC(C)(C)C	257817699	573457650	/nfs/dbraw/zinc/45/76/50/573457650.db2.gz	DWYLSVHEPJANNP-UHFFFAOYSA-N	0	0	189.211	0.984	10	30		ACEERN
Cn1cnc(-c2cc(C#N)on2)c1	259455483	573457656	/nfs/dbraw/zinc/45/76/56/573457656.db2.gz	LGANNKQRGSSWRJ-UHFFFAOYSA-N	0	0	174.163	0.947	10	30		ACEERN
CCOC(=O)C[C@@H]1CC(=O)C=C[C@@H]1O	308591143	573457728	/nfs/dbraw/zinc/45/77/28/573457728.db2.gz	PADSSAHCMKGOCJ-CBAPKCEASA-N	0	0	198.218	0.446	10	30		ACEERN
C[C@@](N)(C#N)[C@@H](O)c1ccccc1	238408838	573468583	/nfs/dbraw/zinc/46/85/83/573468583.db2.gz	PYCAFNDDFKXSIU-VHSXEESVSA-N	0	0	176.219	0.961	10	30		ACEERN
C=C[C@H](O)[C@@H](C)C#N	238409696	573467915	/nfs/dbraw/zinc/46/79/15/573467915.db2.gz	ODKCFMMRYVZBNS-WDSKDSINSA-N	0	0	111.144	0.693	10	30		ACEERN
C#C[C@H](C=C)[C@@H](C)O	238408970	573467928	/nfs/dbraw/zinc/46/79/28/573467928.db2.gz	HNUPDPRVUBFIOY-RNFRBKRXSA-N	0	0	110.156	0.803	10	30		ACEERN
C[C@@H](C=O)[C@@H](C)OC=O	238408680	573467946	/nfs/dbraw/zinc/46/79/46/573467946.db2.gz	WKSWOPBTBBHHSI-NTSWFWBYSA-N	0	0	130.143	0.383	10	30		ACEERN
C=CCOC(=O)N(CC#N)[C@H](C)CO	308592626	573467951	/nfs/dbraw/zinc/46/79/51/573467951.db2.gz	PUMCQHSZGGMRDW-MRVPVSSYSA-N	0	0	198.222	0.515	10	30		ACEERN
C=CC[C@H](C)[C@@H]1O[C@@H]1CO	238409793	573467952	/nfs/dbraw/zinc/46/79/52/573467952.db2.gz	KQLIGLNXOWSCGH-RNJXMRFFSA-N	0	0	142.198	0.958	10	30		ACEERN
O=C([O-])[C@@H](CS)[C@H]1CC[NH2+]C1	258035590	573467973	/nfs/dbraw/zinc/46/79/73/573467973.db2.gz	GTEAIZWFXVFPRO-WDSKDSINSA-N	0	0	175.253	0.227	10	30		ACEERN
C[C@@H](C#N)[C@@H]1COCCN1C	259461424	573467997	/nfs/dbraw/zinc/46/79/97/573467997.db2.gz	ADDUTLQSBRMMRH-YUMQZZPRSA-N	0	0	154.213	0.477	10	30		ACEERN
COc1cnc(C#N)o1	259461444	573468016	/nfs/dbraw/zinc/46/80/16/573468016.db2.gz	ADRXCSMNDVPDOK-UHFFFAOYSA-N	0	0	124.099	0.555	10	30		ACEERN
C[C@@H](C#N)N(C)[C@@H]1CCC1=O	238408958	573468188	/nfs/dbraw/zinc/46/81/88/573468188.db2.gz	HFMIBVDXUUERFN-NKWVEPMBSA-N	0	0	152.197	0.562	10	30		ACEERN
C#CCOc1nc(NN)c(F)cc1F	236248370	573468225	/nfs/dbraw/zinc/46/82/25/573468225.db2.gz	COJDYQZPUDVGGA-UHFFFAOYSA-N	0	0	199.160	0.657	10	30		ACEERN
C[C@@H](C#N)[C@H]1COCCN1C	259461419	573468271	/nfs/dbraw/zinc/46/82/71/573468271.db2.gz	ADDUTLQSBRMMRH-JGVFFNPUSA-N	0	0	154.213	0.477	10	30		ACEERN
N#Cc1ccc(N2CCSC2)nn1	306632592	573468275	/nfs/dbraw/zinc/46/82/75/573468275.db2.gz	PPCDMXDDMNLFME-UHFFFAOYSA-N	0	0	192.247	0.859	10	30		ACEERN
CC[C@@H](CC#N)NC(C)(C)C(N)=O	40675002	573468772	/nfs/dbraw/zinc/46/87/72/573468772.db2.gz	XDZJMYJKWYSGIM-ZETCQYMHSA-N	0	0	183.255	0.532	10	30		ACEERN
C=CCC(=O)N1C[C@H](OC)C[C@@H]1CO	308593154	573468821	/nfs/dbraw/zinc/46/88/21/573468821.db2.gz	WVGHYGGBGKWMAK-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC[C@H](C)[C@@H](O)CCO	238409698	573468842	/nfs/dbraw/zinc/46/88/42/573468842.db2.gz	NDDKUFJTMSMYHA-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
C=CC[C@H](C)C(=O)CO	238408928	573468880	/nfs/dbraw/zinc/46/88/80/573468880.db2.gz	KVKAEQNSQANCFJ-LURJTMIESA-N	0	0	128.171	0.760	10	30		ACEERN
C[C@@H]1OC(=O)C2=C(O)C=CC[C@H]21	238405702	573468925	/nfs/dbraw/zinc/46/89/25/573468925.db2.gz	HWXFBCSFTUZCLZ-HAFWLYHUSA-N	0	0	166.176	0.693	10	30		ACEERN
C=CC[C@H](C)[C@H](O)CCO	238409901	573468960	/nfs/dbraw/zinc/46/89/60/573468960.db2.gz	NDDKUFJTMSMYHA-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
CCCC[N@@H+]1CC[C@H](NCC#N)C1	258663093	573469050	/nfs/dbraw/zinc/46/90/50/573469050.db2.gz	UPVVETCFQGTETP-JTQLQIEISA-N	0	0	181.283	0.974	10	30		ACEERN
CC[C@H]1O[C@@H](O)C=C(Cl)C1=O	78419880	573469056	/nfs/dbraw/zinc/46/90/56/573469056.db2.gz	IBSOWVDZAXZPTI-PHDIDXHHSA-N	0	0	176.599	0.805	10	30		ACEERN
C=C[C@H](O)[C@H](O)[C@@H](O)c1ccccc1	308583069	573469149	/nfs/dbraw/zinc/46/91/49/573469149.db2.gz	KUYBENQUYDMLFZ-DCAQKATOSA-N	0	0	194.230	0.628	10	30		ACEERN
CC[C@@H]1O[C@@H](O)C=C(Cl)C1=O	78419883	573469196	/nfs/dbraw/zinc/46/91/96/573469196.db2.gz	IBSOWVDZAXZPTI-NTSWFWBYSA-N	0	0	176.599	0.805	10	30		ACEERN
CC[C@H]1O[C@H](O)C=C(Cl)C1=O	78419886	573469341	/nfs/dbraw/zinc/46/93/41/573469341.db2.gz	IBSOWVDZAXZPTI-RITPCOANSA-N	0	0	176.599	0.805	10	30		ACEERN
O=C[C@H](CO)c1ccccc1	78420694	573469386	/nfs/dbraw/zinc/46/93/86/573469386.db2.gz	DGNQXQJVAILJBW-SECBINFHSA-N	0	0	150.177	0.961	10	30		ACEERN
O=C[C@@]1(O)CCc2cc(O)ccc2C1	257820679	573469492	/nfs/dbraw/zinc/46/94/92/573469492.db2.gz	FVAXURZCTAEIDW-LLVKDONJSA-N	0	0	192.214	0.811	10	30		ACEERN
N#CCc1nc(-c2ncccn2)no1	236241112	573469558	/nfs/dbraw/zinc/46/95/58/573469558.db2.gz	IDXZGVYYBDXUQN-UHFFFAOYSA-N	0	0	187.162	0.593	10	30		ACEERN
CCOC(=O)C1(C#N)CC(O)C1	86501587	573469620	/nfs/dbraw/zinc/46/96/20/573469620.db2.gz	HURFBLUPWYGIDE-UHFFFAOYSA-N	0	0	169.180	0.214	10	30		ACEERN
N#Cc1cccc(C[NH3+])c1C(=O)[O-]	306636904	573469671	/nfs/dbraw/zinc/46/96/71/573469671.db2.gz	BEEXJHMNIPHYLA-UHFFFAOYSA-N	0	0	176.175	0.715	10	30		ACEERN
Cc1[nH]c(-c2cnn(C)c2)nc1C#N	259463006	573469704	/nfs/dbraw/zinc/46/97/04/573469704.db2.gz	MANCPGCRDLQLIR-UHFFFAOYSA-N	0	0	187.206	0.990	10	30		ACEERN
Cc1cc([C@@](C)(O)CC=O)sn1	642832517	573469720	/nfs/dbraw/zinc/46/97/20/573469720.db2.gz	LIYPFGIYCMCRGC-QMMMGPOBSA-N	0	0	185.248	0.964	10	30		ACEERN
C[C@H](C#N)c1ncn(C)n1	259465586	573469926	/nfs/dbraw/zinc/46/99/26/573469926.db2.gz	AQUNDGNQUPDGDJ-RXMQYKEDSA-N	0	0	136.158	0.442	10	30		ACEERN
N#CC[C@H](CO)N1CCCC1	259465550	573469932	/nfs/dbraw/zinc/46/99/32/573469932.db2.gz	APQDXELCZJALKV-MRVPVSSYSA-N	0	0	154.213	0.357	10	30		ACEERN
CC[C@@]1(O)CC(=O)C=C[C@@H]1O	211809621	573469951	/nfs/dbraw/zinc/46/99/51/573469951.db2.gz	POBHIYUNRWDASY-JGVFFNPUSA-N	0	0	156.181	0.017	10	30		ACEERN
CCCC[N@@H+]1CC[C@@H](NCC#N)C1	258663095	573469974	/nfs/dbraw/zinc/46/99/74/573469974.db2.gz	UPVVETCFQGTETP-SNVBAGLBSA-N	0	0	181.283	0.974	10	30		ACEERN
C=CCC(=O)N1C[C@@H](OC)C[C@H]1CO	308593153	573469978	/nfs/dbraw/zinc/46/99/78/573469978.db2.gz	WVGHYGGBGKWMAK-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
CO[C@@H](C)CNCC#N	224175353	573470023	/nfs/dbraw/zinc/47/00/23/573470023.db2.gz	QFTUSNOJRDGKCZ-LURJTMIESA-N	0	0	128.175	0.134	10	30		ACEERN
C#CCONCc1cn(C)nc1CC	308584030	573470048	/nfs/dbraw/zinc/47/00/48/573470048.db2.gz	QURIDLBVOKNDON-UHFFFAOYSA-N	0	0	193.250	0.637	10	30		ACEERN
Cc1nc2noc(C#N)c2n1C	259464096	573470083	/nfs/dbraw/zinc/47/00/83/573470083.db2.gz	AMPMMZGNZOIJSI-UHFFFAOYSA-N	0	0	162.152	0.741	10	30		ACEERN
C[C@@H]1OC(=O)[C@H]2C=CC(=O)C[C@@H]12	238405571	573470310	/nfs/dbraw/zinc/47/03/10/573470310.db2.gz	YOGRKVKNCZVHKS-GEVIPFJHSA-N	0	0	166.176	0.693	10	30		ACEERN
N#Cc1cc([C@H](N)c2ccco2)[nH]n1	259462998	573470341	/nfs/dbraw/zinc/47/03/41/573470341.db2.gz	LZVIFTXRPLNLSI-VIFPVBQESA-N	0	0	188.190	0.922	10	30		ACEERN
N#Cc1ccc(N2C[C@H](O)CO2)cn1	306632431	573470407	/nfs/dbraw/zinc/47/04/07/573470407.db2.gz	BPJQVWPKHSFGHA-VIFPVBQESA-N	0	0	191.190	0.066	10	30		ACEERN
CCN(OC)c1nccc(C#N)c1N	306413790	573470425	/nfs/dbraw/zinc/47/04/25/573470425.db2.gz	NGBDNMPOTQWVBG-UHFFFAOYSA-N	0	0	192.222	0.923	10	30		ACEERN
C=C[C@H]([C@@H](C)O)N1CCOCC1	238409057	573470557	/nfs/dbraw/zinc/47/05/57/573470557.db2.gz	ZLOPZHKIMQILBA-RKDXNWHRSA-N	0	0	171.240	0.254	10	30		ACEERN
CC(=O)[C@@H](C)OCC=O	238409798	573470573	/nfs/dbraw/zinc/47/05/73/573470573.db2.gz	ANFRJMCXBDTETK-ZCFIWIBFSA-N	0	0	130.143	0.179	10	30		ACEERN
O=CCCC(=O)NOC1CCCC1	308391258	573470642	/nfs/dbraw/zinc/47/06/42/573470642.db2.gz	YKXSCFFCUBIMEX-UHFFFAOYSA-N	0	0	185.223	0.956	10	30		ACEERN
CCN(C)c1ccnc(C#N)n1	306417492	573470675	/nfs/dbraw/zinc/47/06/75/573470675.db2.gz	SXAXZFDHABURPH-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
C[C@@H](C#N)NC[C@@H](C)CO	83386068	573470767	/nfs/dbraw/zinc/47/07/67/573470767.db2.gz	LDMVDCPWCUXWKK-RQJHMYQMSA-N	0	0	142.202	0.116	10	30		ACEERN
CO[C@@H](C=O)SC	238409080	573470776	/nfs/dbraw/zinc/47/07/76/573470776.db2.gz	VJJPLGPNAXHQIR-SCSAIBSYSA-N	0	0	120.173	0.521	10	30		ACEERN
Cc1cnc(C[C@@H](N)C#N)cn1	259465590	573470827	/nfs/dbraw/zinc/47/08/27/573470827.db2.gz	ARAHWTSLCHNHSR-SSDOTTSWSA-N	0	0	162.196	0.178	10	30		ACEERN
CO[C@@H](C=O)OC(C)(C)C	238408743	573470864	/nfs/dbraw/zinc/47/08/64/573470864.db2.gz	LNRWUOVDSJNOEA-ZCFIWIBFSA-N	0	0	146.186	0.973	10	30		ACEERN
CCCOC[C@](C)(O)C=O	86521189	573472882	/nfs/dbraw/zinc/47/28/82/573472882.db2.gz	HSZKVPCFOVCWQH-SSDOTTSWSA-N	0	0	146.186	0.363	10	30		ACEERN
C=C(C)[C@H](CO)NC1(C(=O)OC)CC1	308584607	573472883	/nfs/dbraw/zinc/47/28/83/573472883.db2.gz	HVMIUMXHGKOSPR-QMMMGPOBSA-N	0	0	199.250	0.219	10	30		ACEERN
Cn1cncc1C(=O)C#N	259465650	573472913	/nfs/dbraw/zinc/47/29/13/573472913.db2.gz	ASEPVKCMVPXMAL-UHFFFAOYSA-N	0	0	135.126	0.126	10	30		ACEERN
CCCOC[C@@](C)(O)C=O	86521191	573472921	/nfs/dbraw/zinc/47/29/21/573472921.db2.gz	HSZKVPCFOVCWQH-ZETCQYMHSA-N	0	0	146.186	0.363	10	30		ACEERN
C[C@@H]1COC(C#N)=N1	259465503	573472955	/nfs/dbraw/zinc/47/29/55/573472955.db2.gz	APAMSDYALPVNCY-SCSAIBSYSA-N	0	0	110.116	0.327	10	30		ACEERN
C=CCO[C@@H](C)C[NH2+]CC(=C)C(=O)[O-]	308583591	573472969	/nfs/dbraw/zinc/47/29/69/573472969.db2.gz	KZZHXEATBKVLIZ-VIFPVBQESA-N	0	0	199.250	0.808	10	30		ACEERN
C[C@H]1CC[C@@H](CO)CN1C(=O)CC#N	688725141	573473034	/nfs/dbraw/zinc/47/30/34/573473034.db2.gz	NVUHJZRBXHVKEX-DTWKUNHWSA-N	0	0	196.250	0.519	10	30		ACEERN
C=C[C@@H](CO)NCc1nnc(C)o1	717445524	573473099	/nfs/dbraw/zinc/47/30/99/573473099.db2.gz	DHSKVISXWQHJIM-ZETCQYMHSA-N	0	0	183.211	0.015	10	30		ACEERN
Cc1ccc(C=NNCC(N)=O)s1	308391731	573473130	/nfs/dbraw/zinc/47/31/30/573473130.db2.gz	YQXYACMJONFGIX-UHFFFAOYSA-N	0	0	197.263	0.465	10	30		ACEERN
C#CCCCC(=O)NCC	224174786	573473133	/nfs/dbraw/zinc/47/31/33/573473133.db2.gz	NFOAVEROLUVQRZ-UHFFFAOYSA-N	0	0	139.198	0.926	10	30		ACEERN
CCC(=O)Cc1cc(=O)o[nH]1	107282751	573473148	/nfs/dbraw/zinc/47/31/48/573473148.db2.gz	USSQZALNHGXYKK-UHFFFAOYSA-N	0	0	155.153	0.659	10	30		ACEERN
C[C@@H](O)C#CCC(C)(C)O	238411990	573473204	/nfs/dbraw/zinc/47/32/04/573473204.db2.gz	KGMYTSVXLILGMJ-SSDOTTSWSA-N	0	0	142.198	0.532	10	30		ACEERN
CO[C@H](C)CNCC#N	224175411	573473217	/nfs/dbraw/zinc/47/32/17/573473217.db2.gz	QFTUSNOJRDGKCZ-ZCFIWIBFSA-N	0	0	128.175	0.134	10	30		ACEERN
N#CC(=O)NCc1ccccc1F	258668973	573473237	/nfs/dbraw/zinc/47/32/37/573473237.db2.gz	JHPRINKXDHSFDF-UHFFFAOYSA-N	0	0	178.166	0.965	10	30		ACEERN
C[C@@H](CC=O)SCCO	238411634	573473254	/nfs/dbraw/zinc/47/32/54/573473254.db2.gz	IYHZPFAPTDTVLQ-LURJTMIESA-N	0	0	148.227	0.689	10	30		ACEERN
C=CCN(C)C(=O)N(C)CCOC	308391823	573473260	/nfs/dbraw/zinc/47/32/60/573473260.db2.gz	ZZGFBVMOLPJNLV-UHFFFAOYSA-N	0	0	186.255	0.802	10	30		ACEERN
C[C@@H](O)C#CC1(C)OCCO1	238411684	573473287	/nfs/dbraw/zinc/47/32/87/573473287.db2.gz	PZLBFZGANUZQIT-SSDOTTSWSA-N	0	0	156.181	0.134	10	30		ACEERN
C[C@H](C#N)c1[nH]nc(N)c1C#N	107282422	573473289	/nfs/dbraw/zinc/47/32/89/573473289.db2.gz	MLQMDYSYENZOAV-SCSAIBSYSA-N	0	0	161.168	0.491	10	30		ACEERN
C#CC[C@H](CC)NC(=O)C1COC1	308391191	573473328	/nfs/dbraw/zinc/47/33/28/573473328.db2.gz	ZQKIWQFGRBKZKS-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
Cc1cnn(C)c1[C@@](C)(O)CC=O	642816354	573473391	/nfs/dbraw/zinc/47/33/91/573473391.db2.gz	AHGANPYOCOHMRQ-VIFPVBQESA-N	0	0	181.215	0.335	10	30		ACEERN
CCc1nc(N)nc(C#N)c1C	259462807	573473431	/nfs/dbraw/zinc/47/34/31/573473431.db2.gz	AHXPAIVGZWHTLK-UHFFFAOYSA-N	0	0	162.196	0.801	10	30		ACEERN
CC(=O)SCC#C[C@@H](C)O	238412547	573473439	/nfs/dbraw/zinc/47/34/39/573473439.db2.gz	OJVSFVLSIWRHPI-ZCFIWIBFSA-N	0	0	158.222	0.650	10	30		ACEERN
CCOC[C@](C)(O)CC=O	86521156	573473493	/nfs/dbraw/zinc/47/34/93/573473493.db2.gz	XBKUAMKPZPUAEZ-SSDOTTSWSA-N	0	0	146.186	0.363	10	30		ACEERN
CC(C)OC[C@@](C)(O)C=O	86521200	573473523	/nfs/dbraw/zinc/47/35/23/573473523.db2.gz	GLTKXRMGTGUQJG-ZETCQYMHSA-N	0	0	146.186	0.361	10	30		ACEERN
C#CC[C@@H](CC)NC(=O)C1COC1	308391190	573473645	/nfs/dbraw/zinc/47/36/45/573473645.db2.gz	ZQKIWQFGRBKZKS-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
N#Cc1nccc2nc[nH]c12	306411471	573473716	/nfs/dbraw/zinc/47/37/16/573473716.db2.gz	WLHGMCRVKCNZPG-UHFFFAOYSA-N	0	0	144.137	0.781	10	30		ACEERN
N#CC[C@@H](CO)N1CCCC1	259465552	573473767	/nfs/dbraw/zinc/47/37/67/573473767.db2.gz	APQDXELCZJALKV-QMMMGPOBSA-N	0	0	154.213	0.357	10	30		ACEERN
CC(C)(CNC(=O)C#N)c1cc[nH]c1	258665307	573473829	/nfs/dbraw/zinc/47/38/29/573473829.db2.gz	ISABEBYFNVUYFX-UHFFFAOYSA-N	0	0	191.234	0.932	10	30		ACEERN
C[C@@H](CC=O)[C@@H]1C=CC(=O)O1	238412656	573473893	/nfs/dbraw/zinc/47/38/93/573473893.db2.gz	JPVLIXIHRFBQQD-BQBZGAKWSA-N	0	0	154.165	0.693	10	30		ACEERN
Cc1cnc(C[C@H](N)C#N)cn1	259465591	573473898	/nfs/dbraw/zinc/47/38/98/573473898.db2.gz	ARAHWTSLCHNHSR-ZETCQYMHSA-N	0	0	162.196	0.178	10	30		ACEERN
C[C@H](CO)CN[C@H](C)C#N	83386069	573473922	/nfs/dbraw/zinc/47/39/22/573473922.db2.gz	LDMVDCPWCUXWKK-NKWVEPMBSA-N	0	0	142.202	0.116	10	30		ACEERN
CC(=O)[C@H](C)c1cc(=O)o[nH]1	107282722	573473994	/nfs/dbraw/zinc/47/39/94/573473994.db2.gz	NRMGOFGTDFOYFG-BYPYZUCNSA-N	0	0	155.153	0.514	10	30		ACEERN
CC(=O)[C@@H](C)c1cc(=O)o[nH]1	107282720	573474084	/nfs/dbraw/zinc/47/40/84/573474084.db2.gz	NRMGOFGTDFOYFG-SCSAIBSYSA-N	0	0	155.153	0.514	10	30		ACEERN
CC1C(=O)N(C)NC1=CC#N	107284641	573474153	/nfs/dbraw/zinc/47/41/53/573474153.db2.gz	CNFRKPZZRAPHMV-UHFFFAOYSA-N	0	0	151.169	0.500	10	30		ACEERN
CO[C@](N)(C#N)c1cccc(C=O)c1	238411768	573474166	/nfs/dbraw/zinc/47/41/66/573474166.db2.gz	VUGPREZBUWHEFA-SNVBAGLBSA-N	0	0	190.202	0.781	10	30		ACEERN
CC1=C(C)[C@@H]2C(=O)OC[C@@H]2C1=O	223098032	573474186	/nfs/dbraw/zinc/47/41/86/573474186.db2.gz	JWRKRFZYNNBFNA-BQBZGAKWSA-N	0	0	166.176	0.695	10	30		ACEERN
Cc1c(C(=O)C#N)cnn1C	259465652	573474191	/nfs/dbraw/zinc/47/41/91/573474191.db2.gz	ASFBZCWDKDPPBQ-UHFFFAOYSA-N	0	0	149.153	0.435	10	30		ACEERN
CCC(=O)c1cc(C#N)n[nH]1	259463035	573474256	/nfs/dbraw/zinc/47/42/56/573474256.db2.gz	MBJQYKIOKJGEFV-UHFFFAOYSA-N	0	0	149.153	0.874	10	30		ACEERN
CC(C)n1cc(C#N)nn1	306414286	573474261	/nfs/dbraw/zinc/47/42/61/573474261.db2.gz	VQVPOCHNNNAEIS-UHFFFAOYSA-N	0	0	136.158	0.731	10	30		ACEERN
C#CCC[C@H](NN)[C@@H]1C[C@@H]1C	235603242	573474388	/nfs/dbraw/zinc/47/43/88/573474388.db2.gz	WGBJXECHKSMOQH-YIZRAAEISA-N	0	0	152.241	0.888	10	30		ACEERN
N#CCn1cnc2c1OCC2	259465677	573474391	/nfs/dbraw/zinc/47/43/91/573474391.db2.gz	ASNSTDBABZCIDK-UHFFFAOYSA-N	0	0	149.153	0.342	10	30		ACEERN
C#CCOC(=O)/C=C/C(=O)OCC	308392029	573474407	/nfs/dbraw/zinc/47/44/07/573474407.db2.gz	BLAPCOUNYALUFN-AATRIKPKSA-N	0	0	182.175	0.282	10	30		ACEERN
N#C[C@H]1CCN1CC(F)F	211816503	573474505	/nfs/dbraw/zinc/47/45/05/573474505.db2.gz	CBLINUFDJNGUTK-RXMQYKEDSA-N	0	0	146.140	0.849	10	30		ACEERN
C[C@@H]1OCC[C@H](CC=O)CO1	238411725	573474523	/nfs/dbraw/zinc/47/45/23/573474523.db2.gz	JUAOMXUXWOEQKB-SFYZADRCSA-N	0	0	158.197	0.975	10	30		ACEERN
C[C@]1(O)C(=O)N[C@@H]1C#C[Si](C)(C)C	238411786	573474558	/nfs/dbraw/zinc/47/45/58/573474558.db2.gz	IJWQXZIVWRLNAV-VXNVDRBHSA-N	0	0	197.310	0.117	10	30		ACEERN
C[C@H](C#N)N(C)[C@@H]1CCC1=O	238412457	573474566	/nfs/dbraw/zinc/47/45/66/573474566.db2.gz	HFMIBVDXUUERFN-RNFRBKRXSA-N	0	0	152.197	0.562	10	30		ACEERN
C#CCN[C@]1(C(=O)OC)C[C@@H](C)[C@@H]1C	308593984	573474722	/nfs/dbraw/zinc/47/47/22/573474722.db2.gz	XIFWBPCVDCSECY-WCABBAIRSA-N	0	0	195.262	0.797	10	30		ACEERN
C[C@@H]1CO[C@@H]2CC(=O)C=C[C@@]12O	238411760	573474843	/nfs/dbraw/zinc/47/48/43/573474843.db2.gz	OMNVVLOKHMPKTO-FTLITQJKSA-N	0	0	168.192	0.281	10	30		ACEERN
C#CCCOc1nc(NN)ncc1F	236259210	573474861	/nfs/dbraw/zinc/47/48/61/573474861.db2.gz	OJCBAMZSSKPPRA-UHFFFAOYSA-N	0	0	196.185	0.303	10	30		ACEERN
CSC(=Nc1n[nH]c(C)n1)NC=O	238411653	573474866	/nfs/dbraw/zinc/47/48/66/573474866.db2.gz	PAVHABHCBHIWMA-UHFFFAOYSA-N	0	0	199.239	0.210	10	30		ACEERN
C[C@H](O)C#CCCCC#C[C@@H](C)O	238412170	573474956	/nfs/dbraw/zinc/47/49/56/573474956.db2.gz	SDUBUKAFIIYGFS-PHIMTYICSA-N	0	0	180.247	0.925	10	30		ACEERN
CO[C@](N)(C#N)c1ccccc1C=O	238411782	573474960	/nfs/dbraw/zinc/47/49/60/573474960.db2.gz	CKBSWYCFRMADSH-SNVBAGLBSA-N	0	0	190.202	0.781	10	30		ACEERN
C=CCNc1snc(N)c1C(N)=O	236255834	573475009	/nfs/dbraw/zinc/47/50/09/573475009.db2.gz	SGXVMFBBYLWUGC-UHFFFAOYSA-N	0	0	198.251	0.422	10	30		ACEERN
COC(=O)[C@@H](CS)CCO	258045226	573475019	/nfs/dbraw/zinc/47/50/19/573475019.db2.gz	HFBIOJTYNBQJOF-RXMQYKEDSA-N	0	0	164.226	0.088	10	30		ACEERN
CC1=C(C)[C@@H]2C(=O)OC[C@H]2C1=O	223098098	573475031	/nfs/dbraw/zinc/47/50/31/573475031.db2.gz	JWRKRFZYNNBFNA-RQJHMYQMSA-N	0	0	166.176	0.695	10	30		ACEERN
C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@@H]2O[C@H]12	308585022	573475047	/nfs/dbraw/zinc/47/50/47/573475047.db2.gz	LTZSTGONUVZIKC-PYHGXSLLSA-N	0	0	196.202	0.172	10	30		ACEERN
C[C@@H]1CO[C@H](C=O)O[C@@H]1C	238412287	573475116	/nfs/dbraw/zinc/47/51/16/573475116.db2.gz	CKARWWAVAXPUQC-QYNIQEEDSA-N	0	0	144.170	0.583	10	30		ACEERN
C[C@@H](O)C#CCCCC#C[C@@H](C)O	238412157	573475210	/nfs/dbraw/zinc/47/52/10/573475210.db2.gz	SDUBUKAFIIYGFS-GHMZBOCLSA-N	0	0	180.247	0.925	10	30		ACEERN
CC(=O)Cc1cc(=O)o[nH]1	107282717	573475234	/nfs/dbraw/zinc/47/52/34/573475234.db2.gz	RDXJUNRODZOBHJ-UHFFFAOYSA-N	0	0	141.126	0.268	10	30		ACEERN
CC[C@@H](C#N)NCCc1ncnn1C	308594125	573475238	/nfs/dbraw/zinc/47/52/38/573475238.db2.gz	LPHBGONTGSTRSM-QMMMGPOBSA-N	0	0	193.254	0.249	10	30		ACEERN
C[C@]1(O)C(=O)N[C@H]1C#C[Si](C)(C)C	238412381	573475239	/nfs/dbraw/zinc/47/52/39/573475239.db2.gz	IJWQXZIVWRLNAV-IONNQARKSA-N	0	0	197.310	0.117	10	30		ACEERN
CC(C)OC[C@](C)(O)C=O	86521198	573475284	/nfs/dbraw/zinc/47/52/84/573475284.db2.gz	GLTKXRMGTGUQJG-SSDOTTSWSA-N	0	0	146.186	0.361	10	30		ACEERN
C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@H]2O[C@@H]12	308585023	573475296	/nfs/dbraw/zinc/47/52/96/573475296.db2.gz	LTZSTGONUVZIKC-WHQQTDPMSA-N	0	0	196.202	0.172	10	30		ACEERN
C[C@@H](C#N)c1[nH]nc(N)c1C#N	107282420	573475311	/nfs/dbraw/zinc/47/53/11/573475311.db2.gz	MLQMDYSYENZOAV-BYPYZUCNSA-N	0	0	161.168	0.491	10	30		ACEERN
C[C@H](C#N)c1cc(=O)n(C)n1C	107283500	573475360	/nfs/dbraw/zinc/47/53/60/573475360.db2.gz	LVXJNSFUFOXQMP-ZCFIWIBFSA-N	0	0	165.196	0.351	10	30		ACEERN
C[C@H](CO)CN[C@@H](C)C#N	83386067	573475380	/nfs/dbraw/zinc/47/53/80/573475380.db2.gz	LDMVDCPWCUXWKK-BQBZGAKWSA-N	0	0	142.202	0.116	10	30		ACEERN
CC(C#N)=C1CC(=O)NC(=O)N1	107283814	573475418	/nfs/dbraw/zinc/47/54/18/573475418.db2.gz	NFDOZMNVHFGBKF-SCSAIBSYSA-N	0	0	165.152	0.515	10	30		ACEERN
CC(=O)OCCC#C[C@@H](C)O	238412315	573475453	/nfs/dbraw/zinc/47/54/53/573475453.db2.gz	YSRICLIURLCARQ-SSDOTTSWSA-N	0	0	156.181	0.324	10	30		ACEERN
C=CCOCCC#C[C@@H](C)O	238412329	573475501	/nfs/dbraw/zinc/47/55/01/573475501.db2.gz	IPQQOZPOQWMIHW-SECBINFHSA-N	0	0	154.209	0.963	10	30		ACEERN
C[C@@H](CC=O)[C@H]1C=CC(=O)O1	238412209	573475515	/nfs/dbraw/zinc/47/55/15/573475515.db2.gz	JPVLIXIHRFBQQD-NKWVEPMBSA-N	0	0	154.165	0.693	10	30		ACEERN
C[C@@H]1OC(=O)C=C[C@H](O)C=C[C@H]2O[C@H]12	308585021	573475528	/nfs/dbraw/zinc/47/55/28/573475528.db2.gz	LTZSTGONUVZIKC-OKJYPTKPSA-N	0	0	196.202	0.172	10	30		ACEERN
O=C[C@@]1(F)CCCS(=O)(=O)CC1	257818280	573475644	/nfs/dbraw/zinc/47/56/44/573475644.db2.gz	FAWOTKNPDRNUPF-SSDOTTSWSA-N	0	0	194.227	0.492	10	30		ACEERN
CN1C(=O)OCC[C@H]1C#N	259466740	573475652	/nfs/dbraw/zinc/47/56/52/573475652.db2.gz	XOJVQFBWJBUCNO-YFKPBYRVSA-N	0	0	140.142	0.351	10	30		ACEERN
C[C@@H]1CO[C@H]2CC(=O)C=C[C@]21O	238412597	573475663	/nfs/dbraw/zinc/47/56/63/573475663.db2.gz	OMNVVLOKHMPKTO-BWVDBABLSA-N	0	0	168.192	0.281	10	30		ACEERN
CCOC[C@@](C)(O)CC=O	86521159	573475744	/nfs/dbraw/zinc/47/57/44/573475744.db2.gz	XBKUAMKPZPUAEZ-ZETCQYMHSA-N	0	0	146.186	0.363	10	30		ACEERN
N#CCc1cc(=O)o[nH]1	107282724	573475752	/nfs/dbraw/zinc/47/57/52/573475752.db2.gz	JMXMCDDLDMSHDZ-UHFFFAOYSA-N	0	0	124.099	0.203	10	30		ACEERN
CCN(CC)[C@H](C#N)c1cnn(C)n1	393665976	573475783	/nfs/dbraw/zinc/47/57/83/573475783.db2.gz	JDFNLRRSPBGLQG-SECBINFHSA-N	0	0	193.254	0.722	10	30		ACEERN
Cc1nc2ccncn2c1C#N	259466835	573475830	/nfs/dbraw/zinc/47/58/30/573475830.db2.gz	ATOSKEYWZFYQBI-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
CO[C@](N)(C#N)c1ccc(C=O)cc1	238411743	573475856	/nfs/dbraw/zinc/47/58/56/573475856.db2.gz	MXEOCAXQGNIYSO-SNVBAGLBSA-N	0	0	190.202	0.781	10	30		ACEERN
C[C@@H](C#N)c1cc(=O)[nH]cn1	107283655	573475882	/nfs/dbraw/zinc/47/58/82/573475882.db2.gz	NINPMOCIUYPIQX-YFKPBYRVSA-N	0	0	149.153	0.809	10	30		ACEERN
Cc1onc2c1CCN[C@H]2C#N	259466831	573475894	/nfs/dbraw/zinc/47/58/94/573475894.db2.gz	ATNDEXVKWKHJEO-ZETCQYMHSA-N	0	0	163.180	0.693	10	30		ACEERN
CON=CC(=O)NCc1cncs1	308392252	573479180	/nfs/dbraw/zinc/47/91/80/573479180.db2.gz	BOSZIVCECSBANW-UHFFFAOYSA-N	0	0	199.235	0.392	10	30		ACEERN
C[C@H]1CCC[C@]1(C#N)NCCO	83393543	573479244	/nfs/dbraw/zinc/47/92/44/573479244.db2.gz	WLZLOBAWRQBXSO-DTWKUNHWSA-N	0	0	168.240	0.651	10	30		ACEERN
C[C@@H]1CC(O)=C(C=O)[C@@H](C)O1	238414238	573479291	/nfs/dbraw/zinc/47/92/91/573479291.db2.gz	JZDICBLKJTYXKH-QYNIQEEDSA-N	0	0	156.181	0.568	10	30		ACEERN
Cn1cc2cncnc2c1C#N	259467404	573479952	/nfs/dbraw/zinc/47/99/52/573479952.db2.gz	YLGMDAPPAGECEF-UHFFFAOYSA-N	0	0	158.164	0.840	10	30		ACEERN
C[C@@H]1OCO/C1=C/C#C[C@@H](C)O	238413621	573479515	/nfs/dbraw/zinc/47/95/15/573479515.db2.gz	ONGZEBLTPGZYQN-JGIWROLQSA-N	0	0	168.192	0.647	10	30		ACEERN
C[C@H]1CCC[C@@]1(C#N)NCCO	83393539	573479562	/nfs/dbraw/zinc/47/95/62/573479562.db2.gz	WLZLOBAWRQBXSO-IUCAKERBSA-N	0	0	168.240	0.651	10	30		ACEERN
C#CCONCc1cnccc1OC	308596165	573479676	/nfs/dbraw/zinc/47/96/76/573479676.db2.gz	YTHQJJXSWPLACX-UHFFFAOYSA-N	0	0	192.218	0.745	10	30		ACEERN
Cc1cc([C@@H](C)C#N)nc(N)n1	107289659	573479774	/nfs/dbraw/zinc/47/97/74/573479774.db2.gz	WXRXSVNYIFWGCN-YFKPBYRVSA-N	0	0	162.196	0.994	10	30		ACEERN
C[C@H](C#N)OCCNCc1ncon1	308596175	573479864	/nfs/dbraw/zinc/47/98/64/573479864.db2.gz	RXWLRWLJHOECBM-SSDOTTSWSA-N	0	0	196.210	0.088	10	30		ACEERN
Cc1c([C@@H](C#N)N(C)C)cnn1C	86552742	573485242	/nfs/dbraw/zinc/48/52/42/573485242.db2.gz	NBSPZOJQAOCUML-SECBINFHSA-N	0	0	178.239	0.855	10	30		ACEERN
COC(=O)[C@H](CC=O)c1cscn1	143199868	573485278	/nfs/dbraw/zinc/48/52/78/573485278.db2.gz	FJKNZKNLRWLPAO-ZCFIWIBFSA-N	0	0	199.231	0.989	10	30		ACEERN
C#CCOC(=O)C(=C)[C@@H](C)O	238414992	573485282	/nfs/dbraw/zinc/48/52/82/573485282.db2.gz	SDCHBAJMQFQHJB-SSDOTTSWSA-N	0	0	154.165	0.100	10	30		ACEERN
CC(C)[C@H](O)[C@H](C)[C@H]1O[C@H]1CO	215222027	573485395	/nfs/dbraw/zinc/48/53/95/573485395.db2.gz	KVFOMEOHXIGUEQ-XSPKLOCKSA-N	0	0	174.240	0.399	10	30		ACEERN
CC[C@H](C)N[C@H](C#N)c1cn(C)nn1	308599334	573485520	/nfs/dbraw/zinc/48/55/20/573485520.db2.gz	AZQRSUGOGORJCQ-JGVFFNPUSA-N	0	0	193.254	0.768	10	30		ACEERN
Cc1c[nH]c(=O)n1CCC#N	259469820	573485537	/nfs/dbraw/zinc/48/55/37/573485537.db2.gz	BFNPWDSRFGRAMI-UHFFFAOYSA-N	0	0	151.169	0.811	10	30		ACEERN
CC[C@@H](C)N[C@H](C#N)c1cn(C)nn1	308599333	573485595	/nfs/dbraw/zinc/48/55/95/573485595.db2.gz	AZQRSUGOGORJCQ-HTQZYQBOSA-N	0	0	193.254	0.768	10	30		ACEERN
CC[C@H](C)N[C@@H](C#N)c1cn(C)nn1	308599337	573485836	/nfs/dbraw/zinc/48/58/36/573485836.db2.gz	AZQRSUGOGORJCQ-YUMQZZPRSA-N	0	0	193.254	0.768	10	30		ACEERN
C=CCO[C@H](C)CNc1n[nH]c(N)n1	308599830	573485842	/nfs/dbraw/zinc/48/58/42/573485842.db2.gz	UHEHNCXJJZXBEJ-ZCFIWIBFSA-N	0	0	197.242	0.390	10	30		ACEERN
C[C@H](CC#N)Nc1cnn(CCO)c1	308599944	573485856	/nfs/dbraw/zinc/48/58/56/573485856.db2.gz	ALFCTASPRGLUGI-MRVPVSSYSA-N	0	0	194.238	0.589	10	30		ACEERN
Cc1ncc(CC#N)[nH]c1=O	259468308	573485857	/nfs/dbraw/zinc/48/58/57/573485857.db2.gz	BBCQUCYMXDDCDG-UHFFFAOYSA-N	0	0	149.153	0.557	10	30		ACEERN
N#Cc1ncc(N2CCC[C@@H](O)C2)o1	259471359	573485996	/nfs/dbraw/zinc/48/59/96/573485996.db2.gz	ZBUNYIVQEZZVQK-SSDOTTSWSA-N	0	0	193.206	0.507	10	30		ACEERN
CC[C@@H](C)N[C@@H](C#N)c1cn(C)nn1	308599336	573486139	/nfs/dbraw/zinc/48/61/39/573486139.db2.gz	AZQRSUGOGORJCQ-SFYZADRCSA-N	0	0	193.254	0.768	10	30		ACEERN
Cc1n[nH]nc1CCC#N	259469855	573486150	/nfs/dbraw/zinc/48/61/50/573486150.db2.gz	BHABTTWERQGTNO-UHFFFAOYSA-N	0	0	136.158	0.569	10	30		ACEERN
Cc1c([C@H](N)C#N)cnn1C	86552274	573486158	/nfs/dbraw/zinc/48/61/58/573486158.db2.gz	JLHDDPPQERKNJR-SSDOTTSWSA-N	0	0	150.185	0.252	10	30		ACEERN
C=CCO[C@@H](C)CNc1n[nH]c(N)n1	308599829	573486173	/nfs/dbraw/zinc/48/61/73/573486173.db2.gz	UHEHNCXJJZXBEJ-LURJTMIESA-N	0	0	197.242	0.390	10	30		ACEERN
C#CCNCc1nnc(CC)n1CC	308599727	573486245	/nfs/dbraw/zinc/48/62/45/573486245.db2.gz	NYQIRIULGPQVFV-UHFFFAOYSA-N	0	0	192.266	0.583	10	30		ACEERN
C[N@@H+]1CC[C@@H](CNC(C)(C)C#N)C1	258676304	573486299	/nfs/dbraw/zinc/48/62/99/573486299.db2.gz	BXIUITBDWGSXCM-VIFPVBQESA-N	0	0	181.283	0.830	10	30		ACEERN
Cc1onc2c1CN[C@@H]2C#N	259471100	573486309	/nfs/dbraw/zinc/48/63/09/573486309.db2.gz	BNKBQYDXRXJGEH-ZCFIWIBFSA-N	0	0	149.153	0.651	10	30		ACEERN
C=CCN1C[C@H](CCO)COC1=O	259468523	573486321	/nfs/dbraw/zinc/48/63/21/573486321.db2.gz	XTTYBOIRYVTISJ-QMMMGPOBSA-N	0	0	185.223	0.623	10	30		ACEERN
C[C@@H](CC#N)Nc1cnn(CCO)c1	308599945	573486353	/nfs/dbraw/zinc/48/63/53/573486353.db2.gz	ALFCTASPRGLUGI-QMMMGPOBSA-N	0	0	194.238	0.589	10	30		ACEERN
CN(C)[C@@H](C=O)c1ccc[nH]1	259468378	573486413	/nfs/dbraw/zinc/48/64/13/573486413.db2.gz	KBZFQJHVBWIWMH-QMMMGPOBSA-N	0	0	152.197	0.816	10	30		ACEERN
CCN[C@@H](C#N)c1cnn(C)c1C	86552280	573486485	/nfs/dbraw/zinc/48/64/85/573486485.db2.gz	MUVJYEMOTRITFG-VIFPVBQESA-N	0	0	178.239	0.903	10	30		ACEERN
O=CCCCCC#CC[C@H]1O[C@H]1CO	238670319	573486495	/nfs/dbraw/zinc/48/64/95/573486495.db2.gz	UQZPFUBWWQCOCN-MNOVXSKESA-N	0	0	196.246	0.899	10	30		ACEERN
C[C@@H]1OC=C[C@@H](N[C@H](C)C#N)[C@H]1O	238416691	573486627	/nfs/dbraw/zinc/48/66/27/573486627.db2.gz	LQUCNYUTSXFDGI-XAVMHZPKSA-N	0	0	182.223	0.150	10	30		ACEERN
CC(C)C(C#N)=CNn1cncn1	388691552	573490720	/nfs/dbraw/zinc/49/07/20/573490720.db2.gz	KYKBPBDGLXFGRX-MRVPVSSYSA-N	0	0	177.211	0.908	10	30		ACEERN
Cc1ncc2c(N)c(C#N)n(C)c2n1	259472972	573490757	/nfs/dbraw/zinc/49/07/57/573490757.db2.gz	ZEGXJRGFTGTLEX-UHFFFAOYSA-N	0	0	187.206	0.731	10	30		ACEERN
Cn1cc(C2(C#N)COC2)cn1	259472294	573490777	/nfs/dbraw/zinc/49/07/77/573490777.db2.gz	BPGLIOMXKGAGAG-UHFFFAOYSA-N	0	0	163.180	0.212	10	30		ACEERN
CC(C)(C)C[C@H](CO)NCC#N	393530269	573490798	/nfs/dbraw/zinc/49/07/98/573490798.db2.gz	VZSYSYNJHOZSFL-MRVPVSSYSA-N	0	0	170.256	0.897	10	30		ACEERN
CO[C@@H](C#N)c1cnn(C)c1C	86553352	573490936	/nfs/dbraw/zinc/49/09/36/573490936.db2.gz	YNRQSYJGZMZCLM-QMMMGPOBSA-N	0	0	165.196	0.940	10	30		ACEERN
N#CC=C(O)c1ncccn1	197362732	573490972	/nfs/dbraw/zinc/49/09/72/573490972.db2.gz	VMCANUJYRLABBA-UHFFFAOYSA-N	0	0	147.137	0.573	10	30		ACEERN
CC(=O)OCCC#C/C=C/C#CCO	222680946	573491003	/nfs/dbraw/zinc/49/10/03/573491003.db2.gz	YJKZPKLKAPNWCU-NSCUHMNNSA-N	0	0	192.214	0.495	10	30		ACEERN
CC(C)(C)C[C@@H](CO)NCC#N	393530270	573491038	/nfs/dbraw/zinc/49/10/38/573491038.db2.gz	VZSYSYNJHOZSFL-QMMMGPOBSA-N	0	0	170.256	0.897	10	30		ACEERN
Cc1c([C@@H]2CO2)cnn1C	86553163	573491050	/nfs/dbraw/zinc/49/10/50/573491050.db2.gz	QUADZBVYZFRNSP-ZETCQYMHSA-N	0	0	138.170	0.800	10	30		ACEERN
N#CCC1COCCOC1	258039651	573491111	/nfs/dbraw/zinc/49/11/11/573491111.db2.gz	PZDKHZOOQOUIHV-UHFFFAOYSA-N	0	0	141.170	0.563	10	30		ACEERN
C=C(C)[C@@H](NC(=O)OC)OC	238406927	573491118	/nfs/dbraw/zinc/49/11/18/573491118.db2.gz	XTJHVPITSNTLPF-LURJTMIESA-N	0	0	159.185	0.891	10	30		ACEERN
C[C@@H]1CC(=O)C(=O)CO1	238406659	573491322	/nfs/dbraw/zinc/49/13/22/573491322.db2.gz	LNXVHVPMOUDDSN-SCSAIBSYSA-N	0	0	128.127	0.764	10	30		ACEERN
C[C@@H]1COC(=O)[C@@]1(C)C=O	238406896	573491354	/nfs/dbraw/zinc/49/13/54/573491354.db2.gz	IGWQDUDQHHLNNO-VDTYLAMSSA-N	0	0	142.154	0.385	10	30		ACEERN
Cc1c([C@H](O)CC#N)cnn1C	86553413	573491383	/nfs/dbraw/zinc/49/13/83/573491383.db2.gz	XTLVCWWFRIXXSJ-MRVPVSSYSA-N	0	0	165.196	0.676	10	30		ACEERN
C[C@](Cl)(C=O)CCCO	238406851	573491442	/nfs/dbraw/zinc/49/14/42/573491442.db2.gz	ITAWXBZAVURWCX-ZCFIWIBFSA-N	0	0	150.605	0.955	10	30		ACEERN
CCOC(=O)[C@@H](NCC#N)C(C)C	308393493	573493938	/nfs/dbraw/zinc/49/39/38/573493938.db2.gz	CDDIMNJGRYIZKL-QMMMGPOBSA-N	0	0	184.239	0.687	10	30		ACEERN
C#CCN[C@]1(C#N)CCCOCC1	83426190	573494035	/nfs/dbraw/zinc/49/40/35/573494035.db2.gz	JVZCECSUUSBKNG-SNVBAGLBSA-N	0	0	178.235	0.672	10	30		ACEERN
CN[C@@]1(C#N)CCCOCC1	83426101	573494069	/nfs/dbraw/zinc/49/40/69/573494069.db2.gz	HVZGNOIZSTZKDC-QMMMGPOBSA-N	0	0	154.213	0.669	10	30		ACEERN
C=C[C@H](CO)NCC(C)(C)C#N	717456519	573494125	/nfs/dbraw/zinc/49/41/25/573494125.db2.gz	CNOKUOIEJUIBSD-MRVPVSSYSA-N	0	0	168.240	0.673	10	30		ACEERN
C1COCC[C@@]2(C1)CO2	83426852	573494213	/nfs/dbraw/zinc/49/42/13/573494213.db2.gz	YJBYKQVSWRRNSA-ZETCQYMHSA-N	0	0	128.171	0.956	10	30		ACEERN
C=C[C@@H](C)[C@H](C)C(=O)N[C@@H](C)CO	308394215	573494270	/nfs/dbraw/zinc/49/42/70/573494270.db2.gz	CHUUWQOACXTMOX-VGMNWLOBSA-N	0	0	185.267	0.942	10	30		ACEERN
C#C[C@](C)(O)[C@H](C)[C@@H](C)O	238408263	573494273	/nfs/dbraw/zinc/49/42/73/573494273.db2.gz	FIEKTXYUTXQOCX-PRJMDXOYSA-N	0	0	142.198	0.388	10	30		ACEERN
C[C@@]1(F)CCN(CC=O)C1	259474228	573494302	/nfs/dbraw/zinc/49/43/02/573494302.db2.gz	WVMDULGGXQFFPT-SSDOTTSWSA-N	0	0	145.177	0.619	10	30		ACEERN
N#C[C@H]1COCC(=O)N1C1CCCC1	259473882	573494320	/nfs/dbraw/zinc/49/43/20/573494320.db2.gz	YGOCTNIWNBWKSC-VIFPVBQESA-N	0	0	194.234	0.680	10	30		ACEERN
C=C[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1C=O	222686162	573494349	/nfs/dbraw/zinc/49/43/49/573494349.db2.gz	VXGYZHBDTJKTTQ-XSPKLOCKSA-N	0	0	198.218	0.864	10	30		ACEERN
C[C@H](Nc1ccnc(C#N)c1)C(N)=O	61811695	573494405	/nfs/dbraw/zinc/49/44/05/573494405.db2.gz	FQRJSYKYVBKTQQ-LURJTMIESA-N	0	0	190.206	0.239	10	30		ACEERN
N#C[C@@H]1COCC(=O)N1C1CCCC1	259473881	573494441	/nfs/dbraw/zinc/49/44/41/573494441.db2.gz	YGOCTNIWNBWKSC-SECBINFHSA-N	0	0	194.234	0.680	10	30		ACEERN
CC(C)CCNC(=O)C1(C#N)COC1	258684894	573494466	/nfs/dbraw/zinc/49/44/66/573494466.db2.gz	IQZMXSSDLXKFIC-UHFFFAOYSA-N	0	0	196.250	0.689	10	30		ACEERN
CN[C@]1(C#N)CCCOCC1	83426100	573494549	/nfs/dbraw/zinc/49/45/49/573494549.db2.gz	HVZGNOIZSTZKDC-MRVPVSSYSA-N	0	0	154.213	0.669	10	30		ACEERN
N#C[C@@]1(N)CCCOCC1	83426092	573494591	/nfs/dbraw/zinc/49/45/91/573494591.db2.gz	FKFKRVSZUUBNJS-SSDOTTSWSA-N	0	0	140.186	0.408	10	30		ACEERN
C[C@@H]1O[C@@H](OC=O)C=CC1=O	238418002	573499718	/nfs/dbraw/zinc/49/97/18/573499718.db2.gz	ZPDVKJBIJICNKM-CAHLUQPWSA-N	0	0	156.137	0.030	10	30		ACEERN
N#CCN(CC#N)C[C@H]1CCCO1	308397938	573499725	/nfs/dbraw/zinc/49/97/25/573499725.db2.gz	GIRMPHLSYQTADS-SECBINFHSA-N	0	0	179.223	0.515	10	30		ACEERN
CCOC(=O)[C@H](C#N)c1nncs1	126387328	573499819	/nfs/dbraw/zinc/49/98/19/573499819.db2.gz	KKKLGWHLNMMPPO-RXMQYKEDSA-N	0	0	197.219	0.708	10	30		ACEERN
CC(C)c1nc(CC=O)no1	258044590	573499887	/nfs/dbraw/zinc/49/98/87/573499887.db2.gz	OOQJFLPXKXMZRQ-UHFFFAOYSA-N	0	0	154.169	0.934	10	30		ACEERN
N#Cc1nc(CCO)n2ccccc12	259475477	573500001	/nfs/dbraw/zinc/50/00/01/573500001.db2.gz	OGFOKGCXBNLWLX-UHFFFAOYSA-N	0	0	187.202	0.741	10	30		ACEERN
CN(CCc1ccc[nH]1)C(=O)CC#N	258702420	573500009	/nfs/dbraw/zinc/50/00/09/573500009.db2.gz	NKDNIECPVALIAG-UHFFFAOYSA-N	0	0	191.234	0.929	10	30		ACEERN
C[C@@H]1CCC[N@@H+]1CC#CC(=O)[O-]	717457485	573500030	/nfs/dbraw/zinc/50/00/30/573500030.db2.gz	VSDFBGHVIPSJSU-MRVPVSSYSA-N	0	0	167.208	0.559	10	30		ACEERN
C#C[C@@]1(O)C=C[C@@]1(C)OC	222696060	573500117	/nfs/dbraw/zinc/50/01/17/573500117.db2.gz	DDNFPJVEJTVAPO-HTQZYQBOSA-N	0	0	138.166	0.326	10	30		ACEERN
C#CC(=O)NCCOCC1CCC1	308398640	573500150	/nfs/dbraw/zinc/50/01/50/573500150.db2.gz	GXBVHNTZMKZOSF-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C=CC[NH2+]C[C@@H](C)CC(=O)[O-]	258701741	573500239	/nfs/dbraw/zinc/50/02/39/573500239.db2.gz	RKZJBUHBEQAQSO-ZETCQYMHSA-N	0	0	157.213	0.873	10	30		ACEERN
C=CCCN1C(=O)OC[C@@H]1[C@@H](O)C=C	308607450	573500285	/nfs/dbraw/zinc/50/02/85/573500285.db2.gz	XADAFPNCKNPJLT-BDAKNGLRSA-N	0	0	197.234	0.930	10	30		ACEERN
CCN(CC)Cn1cnc(C#N)n1	308399315	573500308	/nfs/dbraw/zinc/50/03/08/573500308.db2.gz	GGWUZZXQTPZYKZ-UHFFFAOYSA-N	0	0	179.227	0.449	10	30		ACEERN
CCO[C@@H](C)C(N)=NOCCOC	308397858	573500440	/nfs/dbraw/zinc/50/04/40/573500440.db2.gz	FKKSNUNEVKXHEU-ZETCQYMHSA-N	0	0	190.243	0.347	10	30		ACEERN
CCN(CCO)c1ncncc1C#N	308609410	573500454	/nfs/dbraw/zinc/50/04/54/573500454.db2.gz	XRBBPUZGYQOVJQ-UHFFFAOYSA-N	0	0	192.222	0.167	10	30		ACEERN
CO[C@]1(O)C=C(C)C(C)=CC1=O	238417736	573500643	/nfs/dbraw/zinc/50/06/43/573500643.db2.gz	HTBIIKYOGUTCBV-SECBINFHSA-N	0	0	168.192	0.797	10	30		ACEERN
C=CCCN1C(=O)OC[C@H]1[C@H](O)C=C	308607451	573500722	/nfs/dbraw/zinc/50/07/22/573500722.db2.gz	XADAFPNCKNPJLT-DTWKUNHWSA-N	0	0	197.234	0.930	10	30		ACEERN
N#C[C@H]1CC(=O)c2nnsc2C1	259613223	573500822	/nfs/dbraw/zinc/50/08/22/573500822.db2.gz	GFDMVWMRRSTPKJ-BYPYZUCNSA-N	0	0	179.204	0.807	10	30		ACEERN
Cn1ncnc1[C@@H]1CCN[C@@H](C#N)C1	259613332	573500830	/nfs/dbraw/zinc/50/08/30/573500830.db2.gz	GVMWMDNWUNDLLQ-HTQZYQBOSA-N	0	0	191.238	0.174	10	30		ACEERN
CO[C@]12CCC(=O)[C@@]1(C)C[C@@H](C=O)O2	238418770	573500893	/nfs/dbraw/zinc/50/08/93/573500893.db2.gz	IESLPZPHTRDKNE-SFGNSQDASA-N	0	0	198.218	0.686	10	30		ACEERN
C[C@@H]([NH3+])c1cc(C#N)cnc1N	238417832	573501049	/nfs/dbraw/zinc/50/10/49/573501049.db2.gz	MHGSZUNFKZSXRJ-RXMQYKEDSA-N	0	0	162.196	0.555	10	30		ACEERN
C[C@@H]1CC[C@](O)(CCC=O)CO1	401923783	573501226	/nfs/dbraw/zinc/50/12/26/573501226.db2.gz	KLJFOZOXFGLQQX-RKDXNWHRSA-N	0	0	172.224	0.896	10	30		ACEERN
C=CCOCC[NH2+]C/C(C)=C\C(=O)[O-]	308608084	573501230	/nfs/dbraw/zinc/50/12/30/573501230.db2.gz	XGHKRQCUSVPLIT-CLFYSBASSA-N	0	0	199.250	0.810	10	30		ACEERN
N#CCCC(=O)NCCc1cc[nH]c1	258702387	573501299	/nfs/dbraw/zinc/50/12/99/573501299.db2.gz	NIFBLZXBSOIOJJ-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
O=C(CCS)NCc1cc[nH]c1	258712813	573508637	/nfs/dbraw/zinc/50/86/37/573508637.db2.gz	OVFCROZSBYXDIY-UHFFFAOYSA-N	0	0	184.264	0.951	10	30		ACEERN
CN(CCc1ccncc1)C(=O)C#N	258713213	573508645	/nfs/dbraw/zinc/50/86/45/573508645.db2.gz	LERVZTCXDUAHSA-UHFFFAOYSA-N	0	0	189.218	0.606	10	30		ACEERN
C=C[C@](C)(O)[C@@H](C)CCO	224213140	573508704	/nfs/dbraw/zinc/50/87/04/573508704.db2.gz	GXXZXEBLLMJXIF-YUMQZZPRSA-N	0	0	144.214	0.942	10	30		ACEERN
O=C[C@H]1CCn2nncc2C1	107325130	573508789	/nfs/dbraw/zinc/50/87/89/573508789.db2.gz	MEVGQTJWRNLDDW-LURJTMIESA-N	0	0	151.169	0.039	10	30		ACEERN
C[C@@H]1C[C@@H](C)[C@@H](C=O)C(=O)O1	238420241	573508803	/nfs/dbraw/zinc/50/88/03/573508803.db2.gz	XWDQWTCDWFFYJL-FSDSQADBSA-N	0	0	156.181	0.773	10	30		ACEERN
O=C[C@H]1CCc2ncnn2C1	107325150	573508832	/nfs/dbraw/zinc/50/88/32/573508832.db2.gz	UFDBDOLYKXQQBQ-LURJTMIESA-N	0	0	151.169	0.039	10	30		ACEERN
Cn1cc(C#N)cc1C(=O)NO	307154985	573508987	/nfs/dbraw/zinc/50/89/87/573508987.db2.gz	VDRKOEJNIOGFDE-UHFFFAOYSA-N	0	0	165.152	0.016	10	30		ACEERN
C=C[C@@H](CO)NC[C@@H](C#N)C(C)C	717461524	573509017	/nfs/dbraw/zinc/50/90/17/573509017.db2.gz	BDYFQJAIEUSZAX-ZJUUUORDSA-N	0	0	182.267	0.919	10	30		ACEERN
C#CCOC(=O)C[C@@H]1COC(=O)C1	308396295	573509051	/nfs/dbraw/zinc/50/90/51/573509051.db2.gz	DRNONOGGBCWOBK-ZETCQYMHSA-N	0	0	182.175	0.116	10	30		ACEERN
COc1cc(CC=O)ccn1	107325086	573509054	/nfs/dbraw/zinc/50/90/54/573509054.db2.gz	CCPBOEYNDUMDSW-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
O=C[C@H]1CCc2ccnn2C1	107324974	573509068	/nfs/dbraw/zinc/50/90/68/573509068.db2.gz	PXGXZEYWVXBDIT-ZETCQYMHSA-N	0	0	150.181	0.644	10	30		ACEERN
C#CCOC(=O)CCCCC(N)=O	308396023	573509079	/nfs/dbraw/zinc/50/90/79/573509079.db2.gz	DJVQBBWXLIELRQ-UHFFFAOYSA-N	0	0	183.207	0.209	10	30		ACEERN
O=C[C@@H]1CCCn2cnnc21	107325161	573509092	/nfs/dbraw/zinc/50/90/92/573509092.db2.gz	BRDJBMAHVIYKNS-LURJTMIESA-N	0	0	151.169	0.354	10	30		ACEERN
C#CCN(CC#C)C(=S)NCC	308396045	573509104	/nfs/dbraw/zinc/50/91/04/573509104.db2.gz	DKYAVIADPVUYDJ-UHFFFAOYSA-N	0	0	180.276	0.449	10	30		ACEERN
Cc1n[nH]cc1CC=O	107323610	573509145	/nfs/dbraw/zinc/50/91/45/573509145.db2.gz	QMKIUDYMFYMCPX-UHFFFAOYSA-N	0	0	124.143	0.460	10	30		ACEERN
COc1cncc(CC=O)c1	107325072	573509167	/nfs/dbraw/zinc/50/91/67/573509167.db2.gz	APMFLIBTMLLJKB-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
Cc1nc(C[C@@H](O)C=O)sc1C	124537089	573509172	/nfs/dbraw/zinc/50/91/72/573509172.db2.gz	CBAQOBBJWRBIGO-SSDOTTSWSA-N	0	0	185.248	0.862	10	30		ACEERN
O=CCc1cn[nH]c1	107323480	573509181	/nfs/dbraw/zinc/50/91/81/573509181.db2.gz	LBDILIFKEONERK-UHFFFAOYSA-N	0	0	110.116	0.151	10	30		ACEERN
C#CC[C@@H](CC)[NH2+]CCC(=O)[O-]	130275057	573509182	/nfs/dbraw/zinc/50/91/82/573509182.db2.gz	GKBHVVQYFYAQBE-MRVPVSSYSA-N	0	0	169.224	0.853	10	30		ACEERN
C#C[C@H](CC)OC(=O)COC	393639498	573509193	/nfs/dbraw/zinc/50/91/93/573509193.db2.gz	SDXROOMBMURLMU-SSDOTTSWSA-N	0	0	156.181	0.588	10	30		ACEERN
C#CC[C@H](CC)[NH2+]CCC(=O)[O-]	130274830	573509195	/nfs/dbraw/zinc/50/91/95/573509195.db2.gz	GKBHVVQYFYAQBE-QMMMGPOBSA-N	0	0	169.224	0.853	10	30		ACEERN
C[C@H](O)C1=CC(=O)C=C[C@]1(C)O	238421438	573509224	/nfs/dbraw/zinc/50/92/24/573509224.db2.gz	RKZSDVTXUANPNB-RCOVLWMOSA-N	0	0	168.192	0.184	10	30		ACEERN
CCC[C@H](C(=O)OCC#N)N(C)C	308396149	573509258	/nfs/dbraw/zinc/50/92/58/573509258.db2.gz	DGLXKYBHNIZDHR-MRVPVSSYSA-N	0	0	184.239	0.783	10	30		ACEERN
COc1ccc(CC=O)cn1	107325088	573509263	/nfs/dbraw/zinc/50/92/63/573509263.db2.gz	SIPGAKFPTFFJEM-UHFFFAOYSA-N	0	0	151.165	0.832	10	30		ACEERN
CN[C@@H](C#N)CN(C)CCC1CC1	308396269	573509296	/nfs/dbraw/zinc/50/92/96/573509296.db2.gz	DRAZCLBYTKFIHY-JTQLQIEISA-N	0	0	181.283	0.830	10	30		ACEERN
COCCCc1nnc(CC#N)[nH]1	83441165	573509304	/nfs/dbraw/zinc/50/93/04/573509304.db2.gz	RZBRGSHZOMNNBO-UHFFFAOYSA-N	0	0	180.211	0.450	10	30		ACEERN
Cn1ccc(-c2noc(N)c2C#N)n1	259482909	573509353	/nfs/dbraw/zinc/50/93/53/573509353.db2.gz	CCBWKWSBEFSEEB-UHFFFAOYSA-N	0	0	189.178	0.529	10	30		ACEERN
C=CCCOC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	308400081	573509362	/nfs/dbraw/zinc/50/93/62/573509362.db2.gz	HTZYYJJIFXILBG-RNFRBKRXSA-N	0	0	185.179	0.771	10	30		ACEERN
Cc1nn(C)cc1CC=O	107323999	573509375	/nfs/dbraw/zinc/50/93/75/573509375.db2.gz	FXHRSRBRVHDHOZ-UHFFFAOYSA-N	0	0	138.170	0.470	10	30		ACEERN
CCN(CC)C(=O)C1(C#N)COC1	258741145	573519834	/nfs/dbraw/zinc/51/98/34/573519834.db2.gz	NMEXTCKXWMBXKO-UHFFFAOYSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCCNC(=O)[C@](C)(O)CCC	308400733	573519090	/nfs/dbraw/zinc/51/90/90/573519090.db2.gz	HBAGARNPTFTHQD-SNVBAGLBSA-N	0	0	183.251	0.677	10	30		ACEERN
C[C@@H]1O[C@]1(C=O)C(F)(F)F	238424287	573519112	/nfs/dbraw/zinc/51/91/12/573519112.db2.gz	DSSACYWTMGMMJV-IMJSIDKUSA-N	0	0	154.087	0.905	10	30		ACEERN
N#Cc1ncccc1/C(N)=N\O	107327478	573519132	/nfs/dbraw/zinc/51/91/32/573519132.db2.gz	JMJHMOWBZNUPBF-UHFFFAOYSA-N	0	0	162.152	0.048	10	30		ACEERN
N#CC(=O)NCc1cccs1	258740553	573519148	/nfs/dbraw/zinc/51/91/48/573519148.db2.gz	SDTPKQHEFHBEQT-UHFFFAOYSA-N	0	0	166.205	0.888	10	30		ACEERN
COc1nc(CC=O)cs1	107326805	573519235	/nfs/dbraw/zinc/51/92/35/573519235.db2.gz	XVWYIILWTHYBNA-UHFFFAOYSA-N	0	0	157.194	0.893	10	30		ACEERN
C[C@@H](O)C1=CC(=O)C=C[C@]1(C)O	238424025	573519246	/nfs/dbraw/zinc/51/92/46/573519246.db2.gz	RKZSDVTXUANPNB-MUWHJKNJSA-N	0	0	168.192	0.184	10	30		ACEERN
C[C@H](O)[C@H]1CC[C@@H]1C#N	238424538	573519272	/nfs/dbraw/zinc/51/92/72/573519272.db2.gz	GXSKAGKZJYFLRD-RRKCRQDMSA-N	0	0	125.171	0.917	10	30		ACEERN
CC(C)c1nc(CN(C)CC=O)no1	714705306	573519312	/nfs/dbraw/zinc/51/93/12/573519312.db2.gz	LPKWZBRFLBLRII-UHFFFAOYSA-N	0	0	197.238	0.824	10	30		ACEERN
CN(C)c1ncncc1CC=O	107328746	573519361	/nfs/dbraw/zinc/51/93/61/573519361.db2.gz	BSIHSCGMQPFYQR-UHFFFAOYSA-N	0	0	165.196	0.284	10	30		ACEERN
CCCOCC#CCO	33605720	573519362	/nfs/dbraw/zinc/51/93/62/573519362.db2.gz	HCWMOGDFRDCBQN-UHFFFAOYSA-N	0	0	128.171	0.409	10	30		ACEERN
CN(C)c1cc[nH+]c(CC=O)c1	107328180	573519457	/nfs/dbraw/zinc/51/94/57/573519457.db2.gz	NWOOLGMARZOQMS-UHFFFAOYSA-N	0	0	164.208	0.889	10	30		ACEERN
C[C@H](O)CC#CCCCCO	238423898	573519494	/nfs/dbraw/zinc/51/94/94/573519494.db2.gz	OBPWOOBPKDLZOS-VIFPVBQESA-N	0	0	156.225	0.923	10	30		ACEERN
Cc1nc2n(n1)CCC[C@@H]2C=O	107328841	573519516	/nfs/dbraw/zinc/51/95/16/573519516.db2.gz	UGTRYCWCLTZODW-SSDOTTSWSA-N	0	0	165.196	0.663	10	30		ACEERN
CC(=O)C1=C(N)C[C@@H](C)O[C@@H]1C	238424211	573519524	/nfs/dbraw/zinc/51/95/24/573519524.db2.gz	ZSLDXDVUEPQWKO-IYSWYEEDSA-N	0	0	169.224	0.986	10	30		ACEERN
Cc1cc2n(n1)C[C@@H](C=O)CC2	107328319	573519587	/nfs/dbraw/zinc/51/95/87/573519587.db2.gz	FGIWMEVDIWBSHY-QMMMGPOBSA-N	0	0	164.208	0.953	10	30		ACEERN
N#CC(=O)Nc1ccc2c(c1)OCO2	258738063	573519697	/nfs/dbraw/zinc/51/96/97/573519697.db2.gz	NBXPECBSJROUPJ-UHFFFAOYSA-N	0	0	190.158	0.877	10	30		ACEERN
C[C@@H](O)C1=CC[C@H](C#N)N(C)C1	238424563	573519747	/nfs/dbraw/zinc/51/97/47/573519747.db2.gz	QVTVAKJRERIJFT-VXNVDRBHSA-N	0	0	166.224	0.521	10	30		ACEERN
CN(C)c1cc[nH+]cc1CC=O	107328182	573519823	/nfs/dbraw/zinc/51/98/23/573519823.db2.gz	HWTFFDXIVZPDOQ-UHFFFAOYSA-N	0	0	164.208	0.889	10	30		ACEERN
C=C[C@@H](CO)NCc1cc(C)n(C)n1	717468660	573531989	/nfs/dbraw/zinc/53/19/89/573531989.db2.gz	VGNNSHVQKQOPCL-VIFPVBQESA-N	0	0	195.266	0.365	10	30		ACEERN
C[C@H]1CCCC[C@@]1(O)C#CC(N)=O	238430066	573532100	/nfs/dbraw/zinc/53/21/00/573532100.db2.gz	RCGRJAWKNRYOKH-WCBMZHEXSA-N	0	0	181.235	0.416	10	30		ACEERN
O=CCCc1cccc([C@@H](O)CO)c1	258059139	573532101	/nfs/dbraw/zinc/53/21/01/573532101.db2.gz	LEDBFTPALLCIIU-NSHDSACASA-N	0	0	194.230	0.844	10	30		ACEERN
C[C@@H](C#N)C/C=N/NC(N)=S	238429225	573532221	/nfs/dbraw/zinc/53/22/21/573532221.db2.gz	JBLQSSPYTUACEU-YRQANVMGSA-N	0	0	170.241	0.355	10	30		ACEERN
CN[C@]1(C#N)CC[C@@H](n2cncn2)C1	86623140	573532250	/nfs/dbraw/zinc/53/22/50/573532250.db2.gz	VSFIEBUSFIRGQT-RKDXNWHRSA-N	0	0	191.238	0.485	10	30		ACEERN
Cc1c(C/C(N)=N/O)cnn1C	107331158	573532366	/nfs/dbraw/zinc/53/23/66/573532366.db2.gz	GPHPSTCHHSUMLF-UHFFFAOYSA-N	0	0	168.200	0.017	10	30		ACEERN
CCn1ncc(/C(N)=N\O)c1C	107331155	573532544	/nfs/dbraw/zinc/53/25/44/573532544.db2.gz	HHXHIRXGBDJDFA-UHFFFAOYSA-N	0	0	168.200	0.306	10	30		ACEERN
COC(=O)C#Cc1nccc(C)n1	585143794	573532551	/nfs/dbraw/zinc/53/25/51/573532551.db2.gz	NCKCEBLVJZTUIV-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
C[C@H](CO)C1=CC(=O)C(C)(C)O1	238430125	573532717	/nfs/dbraw/zinc/53/27/17/573532717.db2.gz	OFCRWGNXHCIHGN-ZCFIWIBFSA-N	0	0	170.208	0.877	10	30		ACEERN
C=CC(=O)CC[C@@H](C)O	238429231	573532725	/nfs/dbraw/zinc/53/27/25/573532725.db2.gz	GQZTXAIAFJXUSK-ZCFIWIBFSA-N	0	0	128.171	0.903	10	30		ACEERN
Cc1nsc(C#C[C@H](C)O)n1	585143797	573532730	/nfs/dbraw/zinc/53/27/30/573532730.db2.gz	NHNABLUHFDIHIG-YFKPBYRVSA-N	0	0	168.221	0.579	10	30		ACEERN
N#Cc1nn(C2CC2)c2c1CNC2	257829034	573537447	/nfs/dbraw/zinc/53/74/47/573537447.db2.gz	IQCIVCXZYGSZMS-UHFFFAOYSA-N	0	0	174.207	0.693	10	30		ACEERN
N#C[C@@H]1CN(c2ncns2)CCO1	86655657	573537450	/nfs/dbraw/zinc/53/74/50/573537450.db2.gz	MLLUNJYEOBKROR-ZCFIWIBFSA-N	0	0	196.235	0.267	10	30		ACEERN
N#CCCOCCn1ccc(N)n1	385362745	573536811	/nfs/dbraw/zinc/53/68/11/573536811.db2.gz	IKVCDGOMQRHSAN-UHFFFAOYSA-N	0	0	180.211	0.226	10	30		ACEERN
C=C(C)C(=O)[C@@H]1CN(C)CCN1C	86640751	573536904	/nfs/dbraw/zinc/53/69/04/573536904.db2.gz	VUHNTBVKLRSDIV-VIFPVBQESA-N	0	0	182.267	0.377	10	30		ACEERN
O=CC1(C2CCOCC2)COC1	259105015	573536930	/nfs/dbraw/zinc/53/69/30/573536930.db2.gz	FRWDWYJHULPZCC-UHFFFAOYSA-N	0	0	170.208	0.629	10	30		ACEERN
Cc1cc(F)cc(/C(N)=N\O)c1O	107346314	573537104	/nfs/dbraw/zinc/53/71/04/573537104.db2.gz	LHUYEVFFTCFJON-UHFFFAOYSA-N	0	0	184.170	0.934	10	30		ACEERN
CC#C[C@@]1(O)CC[C@H](C)OC1	401959103	573537115	/nfs/dbraw/zinc/53/71/15/573537115.db2.gz	SZPGQUBIGHBGNO-DTWKUNHWSA-N	0	0	154.209	0.940	10	30		ACEERN
NC(=NO)c1ccc2n[nH]nc2c1	107335865	573537164	/nfs/dbraw/zinc/53/71/64/573537164.db2.gz	MRWNWURHSOWDQC-UHFFFAOYSA-N	0	0	177.167	0.052	10	30		ACEERN
Cn1ccnc1N1CCO[C@H](C#N)C1	86655653	573537226	/nfs/dbraw/zinc/53/72/26/573537226.db2.gz	QJZBXDJQKKFTIV-MRVPVSSYSA-N	0	0	192.222	0.149	10	30		ACEERN
C#CC[C@]1(O)CC[C@H](C)OC1	401961561	573537240	/nfs/dbraw/zinc/53/72/40/573537240.db2.gz	XCEYENCNOGSGOW-IUCAKERBSA-N	0	0	154.209	0.940	10	30		ACEERN
CC(C)Cn1cc(/C(N)=N\O)cn1	107344759	573537414	/nfs/dbraw/zinc/53/74/14/573537414.db2.gz	JNKDOIKGGOEISL-UHFFFAOYSA-N	0	0	182.227	0.634	10	30		ACEERN
C#CC[C@]1(O)CC[C@@H](C)OC1	401961559	573537538	/nfs/dbraw/zinc/53/75/38/573537538.db2.gz	XCEYENCNOGSGOW-BDAKNGLRSA-N	0	0	154.209	0.940	10	30		ACEERN
C=CCC(=O)[C@H](C)NC(C)=O	238430586	573537541	/nfs/dbraw/zinc/53/75/41/573537541.db2.gz	AVYSHQDZTIZEDS-LURJTMIESA-N	0	0	155.197	0.656	10	30		ACEERN
CC[C@H](C#N)N1CCO[C@H](C#N)C1	86655454	573537564	/nfs/dbraw/zinc/53/75/64/573537564.db2.gz	MKSBMACAKMVLCO-RKDXNWHRSA-N	0	0	179.223	0.513	10	30		ACEERN
CC(C)(C#N)N1CCCC1=O	259104676	573537639	/nfs/dbraw/zinc/53/76/39/573537639.db2.gz	ASHALEWSRAQQAP-UHFFFAOYSA-N	0	0	152.197	0.911	10	30		ACEERN
C[C@@H](C#N)N1CCO[C@H](C#N)C1	86655447	573537680	/nfs/dbraw/zinc/53/76/80/573537680.db2.gz	CHWHOUFFFIRODZ-JGVFFNPUSA-N	0	0	165.196	0.123	10	30		ACEERN
COC(=O)C#Cc1cc(C)ncn1	585143702	573537700	/nfs/dbraw/zinc/53/77/00/573537700.db2.gz	HOEAQFQYKQOJSH-UHFFFAOYSA-N	0	0	176.175	0.310	10	30		ACEERN
CCCn1cc(/C(N)=N\O)c(C)n1	107344667	573537921	/nfs/dbraw/zinc/53/79/21/573537921.db2.gz	HJXGFBQBFXLPRU-UHFFFAOYSA-N	0	0	182.227	0.696	10	30		ACEERN
C=C[C@@H](C)[C@@H](NCC#CC)C(=O)OC	308617431	573538152	/nfs/dbraw/zinc/53/81/52/573538152.db2.gz	SCKMXUZEEBCJJF-NXEZZACHSA-N	0	0	195.262	0.963	10	30		ACEERN
N#Cc1cc(-c2c[nH]cn2)no1	259492116	573538238	/nfs/dbraw/zinc/53/82/38/573538238.db2.gz	OYGPDFJEVYPXBO-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
Cc1cn(CCOCCC#N)nc1N	385377767	573538252	/nfs/dbraw/zinc/53/82/52/573538252.db2.gz	MYDKSGGUGHVYPT-UHFFFAOYSA-N	0	0	194.238	0.534	10	30		ACEERN
CC(=O)C[C@@H](C)N1CCO[C@H](C#N)C1	86655680	573546185	/nfs/dbraw/zinc/54/61/85/573546185.db2.gz	CZAIYXSQAZMMBF-PSASIEDQSA-N	0	0	196.250	0.578	10	30		ACEERN
C=C(C)C[C@H](O)[C@H](C)CO	238435839	573546249	/nfs/dbraw/zinc/54/62/49/573546249.db2.gz	JGDDLYUEPOSJTC-SFYZADRCSA-N	0	0	144.214	0.942	10	30		ACEERN
CCc1nc(OC)cc(/C(N)=N\O)n1	107364055	573546251	/nfs/dbraw/zinc/54/62/51/573546251.db2.gz	KMONAINHEVJCGF-UHFFFAOYSA-N	0	0	196.210	0.142	10	30		ACEERN
C#CC[C@H](O)[C@H](OCCC)[C@H](O)C=C	308611307	573546265	/nfs/dbraw/zinc/54/62/65/573546265.db2.gz	YLGKEUZMKNDWTQ-OUAUKWLOSA-N	0	0	198.262	0.713	10	30		ACEERN
COc1[nH]ccc1[C@@H](N)CC#N	238436515	573546266	/nfs/dbraw/zinc/54/62/66/573546266.db2.gz	JPMMXKUAWWABDU-ZETCQYMHSA-N	0	0	165.196	0.937	10	30		ACEERN
C[C@H](C=O)[C@H](C)CO	238436729	573546300	/nfs/dbraw/zinc/54/63/00/573546300.db2.gz	QQZFDCJFBSAIBQ-PHDIDXHHSA-N	0	0	116.160	0.450	10	30		ACEERN
N#C[C@H]1CN(c2nncs2)CCO1	86655672	573546359	/nfs/dbraw/zinc/54/63/59/573546359.db2.gz	QUHWEHDVSVVZHG-LURJTMIESA-N	0	0	196.235	0.267	10	30		ACEERN
N#C[C@@H]1CN([C@@H]2CCC(=O)C2)CCO1	86655677	573546365	/nfs/dbraw/zinc/54/63/65/573546365.db2.gz	OOSYCPQOVVTSJW-PSASIEDQSA-N	0	0	194.234	0.332	10	30		ACEERN
COc1[nH]ccc1[C@H](N)CC#N	238436704	573546435	/nfs/dbraw/zinc/54/64/35/573546435.db2.gz	JPMMXKUAWWABDU-SSDOTTSWSA-N	0	0	165.196	0.937	10	30		ACEERN
N#C[C@@H]1CN([C@H]2CCCC2=O)CCO1	86655699	573546539	/nfs/dbraw/zinc/54/65/39/573546539.db2.gz	LNIQMHDQVONZTE-BDAKNGLRSA-N	0	0	194.234	0.332	10	30		ACEERN
CC(C)Oc1ncncc1/C(N)=N\O	107364097	573546545	/nfs/dbraw/zinc/54/65/45/573546545.db2.gz	CECFAVAONHIYFW-UHFFFAOYSA-N	0	0	196.210	0.358	10	30		ACEERN
CC[C@@H](CO)N[C@@H]1CCCO[C@@H]1C#N	308626571	573546644	/nfs/dbraw/zinc/54/66/44/573546644.db2.gz	WVMPHXFSUPGGMV-IVZWLZJFSA-N	0	0	198.266	0.418	10	30		ACEERN
CCC(=O)CN1CCO[C@H](C#N)C1	86655715	573546807	/nfs/dbraw/zinc/54/68/07/573546807.db2.gz	WFTXLTCFURIFHU-SECBINFHSA-N	0	0	182.223	0.190	10	30		ACEERN
C[C@@]12CCCN1C(N)=CC2=O	238435920	573546811	/nfs/dbraw/zinc/54/68/11/573546811.db2.gz	PERNUQAKGGTMQC-QMMMGPOBSA-N	0	0	152.197	0.224	10	30		ACEERN
CCOCCNc1cnc(C#N)nc1	308628998	573549555	/nfs/dbraw/zinc/54/95/55/573549555.db2.gz	YDGXCQLARARMTP-UHFFFAOYSA-N	0	0	192.222	0.797	10	30		ACEERN
CCNC(=S)N1CCO/C1=N/C	238263075	573549591	/nfs/dbraw/zinc/54/95/91/573549591.db2.gz	FJUWYGCELUTJBL-SOFGYWHQSA-N	0	0	187.268	0.199	10	30		ACEERN
C#C[C@@H](CCC)OCCC(N)=O	238263109	573549646	/nfs/dbraw/zinc/54/96/46/573549646.db2.gz	ZLPVTQGVZPPNGA-QMMMGPOBSA-N	0	0	169.224	0.680	10	30		ACEERN
C=C(C)C[C@@H](O)[C@H](C)CO	238437251	573549844	/nfs/dbraw/zinc/54/98/44/573549844.db2.gz	JGDDLYUEPOSJTC-HTQZYQBOSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@@H]1[C@@H](C=O)CC[C@@]1(C)O	238437099	573549855	/nfs/dbraw/zinc/54/98/55/573549855.db2.gz	IEWQWXCFOLHCLT-BWZBUEFSSA-N	0	0	142.198	0.982	10	30		ACEERN
CC(C)[C@@]1(C)CC(=O)N(CC=O)O1	257826005	573549918	/nfs/dbraw/zinc/54/99/18/573549918.db2.gz	HITJSJYACFRTNI-SECBINFHSA-N	0	0	185.223	0.764	10	30		ACEERN
C=CC(C)(C)[C@H]1NC(=O)[C@@H]1[C@@H](C)O	238437954	573550001	/nfs/dbraw/zinc/55/00/01/573550001.db2.gz	MIRDLYAZQCJZPZ-PRJMDXOYSA-N	0	0	183.251	0.694	10	30		ACEERN
CC(C)[C@]1(C)CC(=O)N(CC=O)O1	257826006	573550179	/nfs/dbraw/zinc/55/01/79/573550179.db2.gz	HITJSJYACFRTNI-VIFPVBQESA-N	0	0	185.223	0.764	10	30		ACEERN
CCOC[C@]12O[C@H]1C=CC2=O	197043930	573554710	/nfs/dbraw/zinc/55/47/10/573554710.db2.gz	NABWKNIQXPUQOO-JGVFFNPUSA-N	0	0	154.165	0.299	10	30		ACEERN
N#CC[C@@H]1CC[S@@](=O)C[C@@H]1O	259505219	573554728	/nfs/dbraw/zinc/55/47/28/573554728.db2.gz	BENJRFLOQAJFOS-PTZCXBDSSA-N	0	0	173.237	0.030	10	30		ACEERN
N#C[C@@H]1CC[C@H]2C(=O)CCCN12	259504458	573554931	/nfs/dbraw/zinc/55/49/31/573554931.db2.gz	BDNVVZKNZKKKFB-YUMQZZPRSA-N	0	0	164.208	0.706	10	30		ACEERN
C[C@H]1C(=O)O[C@@H]1CCCC=O	238438644	573554964	/nfs/dbraw/zinc/55/49/64/573554964.db2.gz	XWNRYNMRETUPAM-RNFRBKRXSA-N	0	0	156.181	0.917	10	30		ACEERN
CC[C@@H](C#N)C12OCC(CO1)CO2	259508329	573554978	/nfs/dbraw/zinc/55/49/78/573554978.db2.gz	ORSXHWSCRRWUFC-MGURRDGZSA-N	0	0	183.207	0.883	10	30		ACEERN
C[C@H]1CC[C@H](C#N)NC1=O	211908494	573554985	/nfs/dbraw/zinc/55/49/85/573554985.db2.gz	KSRZKLVIIKKFQA-NTSWFWBYSA-N	0	0	138.170	0.425	10	30		ACEERN
C#C[C@](C)(O)c1ccnnc1	238438577	573555083	/nfs/dbraw/zinc/55/50/83/573555083.db2.gz	UQEWEOUICDWVRP-QMMMGPOBSA-N	0	0	148.165	0.317	10	30		ACEERN
C#CCC(=O)NCC(C)(C)C(C)(C)O	393535330	573555090	/nfs/dbraw/zinc/55/50/90/573555090.db2.gz	CEZQSBKZKPDBRG-UHFFFAOYSA-N	0	0	197.278	0.923	10	30		ACEERN
CC(C)[C@H](O)c1cc(C#N)n[nH]1	259508187	573555131	/nfs/dbraw/zinc/55/51/31/573555131.db2.gz	QXGFJNJFPZZKPA-QMMMGPOBSA-N	0	0	165.196	0.971	10	30		ACEERN
CCN(C)C(=O)C1(C#N)COC1	258775428	573555132	/nfs/dbraw/zinc/55/51/32/573555132.db2.gz	MQZYBFAGXHRNIF-UHFFFAOYSA-N	0	0	168.196	0.005	10	30		ACEERN
O=C[C@H](O)c1ccsc1	78636818	573555235	/nfs/dbraw/zinc/55/52/35/573555235.db2.gz	GCHSGMWHWIJXBS-LURJTMIESA-N	0	0	142.179	0.980	10	30		ACEERN
C=CC(C)(C)[C@@H]1NC(=O)[C@@H]1[C@@H](C)O	238438612	573555360	/nfs/dbraw/zinc/55/53/60/573555360.db2.gz	MIRDLYAZQCJZPZ-BWZBUEFSSA-N	0	0	183.251	0.694	10	30		ACEERN
C[C@](O)(C#CCO)c1cccs1	238438884	573555442	/nfs/dbraw/zinc/55/54/42/573555442.db2.gz	RLVQZZIKZDAECQ-VIFPVBQESA-N	0	0	182.244	0.951	10	30		ACEERN
C#C[C@@H]1COC(=O)N1CC=C=C	145195399	573560131	/nfs/dbraw/zinc/56/01/31/573560131.db2.gz	GJPVRZLLPJRUGZ-MRVPVSSYSA-N	0	0	163.176	0.782	10	30		ACEERN
COC[C@H](C)Oc1cc(C#N)ncn1	308622448	573560265	/nfs/dbraw/zinc/56/02/65/573560265.db2.gz	UPMILHXETOJJPX-ZETCQYMHSA-N	0	0	193.206	0.762	10	30		ACEERN
CNC(=NN)c1snnc1C(C)C	83577452	573560327	/nfs/dbraw/zinc/56/03/27/573560327.db2.gz	LVVFQIOOKUWIDF-UHFFFAOYSA-N	0	0	199.283	0.501	10	30		ACEERN
Cc1nnsc1C(=NN)NC1CC1	83576175	573560478	/nfs/dbraw/zinc/56/04/78/573560478.db2.gz	DGKINEJKKNTKTO-UHFFFAOYSA-N	0	0	197.267	0.219	10	30		ACEERN
N#Cc1cnc(-n2cncn2)c(N)c1	236338111	573560498	/nfs/dbraw/zinc/56/04/98/573560498.db2.gz	AXQQLDOSFQFLHS-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
OCCCC#Cc1ncc(F)cn1	585144892	573560525	/nfs/dbraw/zinc/56/05/25/573560525.db2.gz	MDWSOORNDUXBTG-UHFFFAOYSA-N	0	0	180.182	0.740	10	30		ACEERN
N#Cc1cc(C[NH3+])c(C(=O)[O-])cc1F	307093091	573565536	/nfs/dbraw/zinc/56/55/36/573565536.db2.gz	CKSLWBDABBZLDJ-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C[C@@H](O)[C@@H]1CC(=O)C=CO1	238432910	573565552	/nfs/dbraw/zinc/56/55/52/573565552.db2.gz	FLSXRNQBNLRBFP-VDTYLAMSSA-N	0	0	142.154	0.239	10	30		ACEERN
Cc1nc([C@H](C#N)NCCO)cs1	126482004	573565618	/nfs/dbraw/zinc/56/56/18/573565618.db2.gz	FSGARLFEWUZPTA-ZETCQYMHSA-N	0	0	197.263	0.598	10	30		ACEERN
CC1=CC(=O)[C@H](C)[C@](C)(O)O1	238432883	573565629	/nfs/dbraw/zinc/56/56/29/573565629.db2.gz	BUHNGNVANNGDHV-POYBYMJQSA-N	0	0	156.181	0.834	10	30		ACEERN
CC#CC(=O)O[C@@H](C)/C=C/[C@@H](C)O	215533816	573565652	/nfs/dbraw/zinc/56/56/52/573565652.db2.gz	WCYDKJXIAMJMAR-BXELRRQVSA-N	0	0	182.219	0.878	10	30		ACEERN
N#C[C@@H]1SCCC[C@H]1O	259512643	573565663	/nfs/dbraw/zinc/56/56/63/573565663.db2.gz	CEJICVATEUOAOE-RITPCOANSA-N	0	0	143.211	0.766	10	30		ACEERN
N#C[C@H](N)Cc1ncc2sccn12	259512585	573565688	/nfs/dbraw/zinc/56/56/88/573565688.db2.gz	AEYCVDNANCYQDH-ZCFIWIBFSA-N	0	0	192.247	0.789	10	30		ACEERN
N#C[C@H]1SCCC[C@@H]1O	259512641	573565776	/nfs/dbraw/zinc/56/57/76/573565776.db2.gz	CEJICVATEUOAOE-NTSWFWBYSA-N	0	0	143.211	0.766	10	30		ACEERN
CC=CC(=O)C(C)=O	145534024	573565827	/nfs/dbraw/zinc/56/58/27/573565827.db2.gz	VVZVXSHVLWHVPG-ARJAWSKDSA-N	0	0	112.128	0.721	10	30		ACEERN
C#C[C@@H]([NH2+]CC(C)(C)O)C(C)(C)OC	308625744	573565880	/nfs/dbraw/zinc/56/58/80/573565880.db2.gz	WABCOPUOESSUOI-SECBINFHSA-N	0	0	199.294	0.774	10	30		ACEERN
C[C@@H](CC#N)N1CCNC1=O	86681170	573565996	/nfs/dbraw/zinc/56/59/96/573565996.db2.gz	IVULOHCWIQECLH-LURJTMIESA-N	0	0	153.185	0.314	10	30		ACEERN
N#C[C@@H](NCCO)c1cscn1	126481294	573566006	/nfs/dbraw/zinc/56/60/06/573566006.db2.gz	MNFAZRPDPMJULE-ZCFIWIBFSA-N	0	0	183.236	0.290	10	30		ACEERN
CC1=CC(=O)[C@H](C)[C@@](C)(O)O1	238432890	573566014	/nfs/dbraw/zinc/56/60/14/573566014.db2.gz	BUHNGNVANNGDHV-XPUUQOCRSA-N	0	0	156.181	0.834	10	30		ACEERN
CC#CC(=O)O[C@@H](C)/C=C\CO	215533182	573566017	/nfs/dbraw/zinc/56/60/17/573566017.db2.gz	KBBPHBCCGQNOIW-HORMHSFOSA-N	0	0	168.192	0.490	10	30		ACEERN
Cc1n[nH]c(CC#N)c1N	259512631	573566045	/nfs/dbraw/zinc/56/60/45/573566045.db2.gz	CEBQUQBAHIQOEZ-UHFFFAOYSA-N	0	0	136.158	0.366	10	30		ACEERN
N#CC1COC2(CCCOC2)OC1	259512218	573568364	/nfs/dbraw/zinc/56/83/64/573568364.db2.gz	ABIOXJIXXZGRDI-UHFFFAOYSA-N	0	0	183.207	0.680	10	30		ACEERN
CC#CC(=O)O[C@@H](C)/C=C/CO	215533232	573568471	/nfs/dbraw/zinc/56/84/71/573568471.db2.gz	KBBPHBCCGQNOIW-JQTRYQTASA-N	0	0	168.192	0.490	10	30		ACEERN
CN1CC(n2cc(CC#N)cn2)C1	257832327	573568483	/nfs/dbraw/zinc/56/84/83/573568483.db2.gz	JZOKHPINSRLIJZ-UHFFFAOYSA-N	0	0	176.223	0.436	10	30		ACEERN
Cc1ccc([C@@H](N)C=O)o1	259511485	573568526	/nfs/dbraw/zinc/56/85/26/573568526.db2.gz	VEJDUCONRPLYHS-LURJTMIESA-N	0	0	139.154	0.787	10	30		ACEERN
Cc1nc(N)c(C#N)c2c1CN(C)C2	82391287	573568535	/nfs/dbraw/zinc/56/85/35/573568535.db2.gz	RKFQFMOBDRRAQX-UHFFFAOYSA-N	0	0	188.234	0.789	10	30		ACEERN
C[C@H]1C[C@H](C#N)CS1(=O)=O	107400234	573568546	/nfs/dbraw/zinc/56/85/46/573568546.db2.gz	ZDXIPXIIKSPKGE-NTSWFWBYSA-N	0	0	159.210	0.333	10	30		ACEERN
N#C[C@@H](N)Cc1ncc2sccn12	259512583	573568611	/nfs/dbraw/zinc/56/86/11/573568611.db2.gz	AEYCVDNANCYQDH-LURJTMIESA-N	0	0	192.247	0.789	10	30		ACEERN
CN(C)c1ncc(C#N)cc1[N+](=O)[O-]	307096725	573568650	/nfs/dbraw/zinc/56/86/50/573568650.db2.gz	IGNOUCNITAUNKZ-UHFFFAOYSA-N	0	0	192.178	0.927	10	30		ACEERN
Cc1nc(N)c(C#N)c2c1COCC2	82390934	573568715	/nfs/dbraw/zinc/56/87/15/573568715.db2.gz	RVBCWIMWUQFGLO-UHFFFAOYSA-N	0	0	189.218	0.917	10	30		ACEERN
Cn1cnc([C@H](C#N)NCC2CC2)c1	308623786	573568721	/nfs/dbraw/zinc/56/87/21/573568721.db2.gz	YNBALOVFAYBRMY-VIFPVBQESA-N	0	0	190.250	0.984	10	30		ACEERN
N#CCCN1CC2(CC2)C1	86681339	573568802	/nfs/dbraw/zinc/56/88/02/573568802.db2.gz	UXFZTOJIWUVKKA-UHFFFAOYSA-N	0	0	136.198	0.996	10	30		ACEERN
CC[C@H](CC#N)N1CCNC1=O	86681455	573568851	/nfs/dbraw/zinc/56/88/51/573568851.db2.gz	YKXQOYKXBCNTJA-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
C[C@@H]1C[C@H]1NC(=O)NCCC#N	306427561	573568957	/nfs/dbraw/zinc/56/89/57/573568957.db2.gz	LENJJZVVYUHTOE-RNFRBKRXSA-N	0	0	167.212	0.608	10	30		ACEERN
C[C@@H]1C[C@H](C=O)CS1(=O)=O	107400907	573568988	/nfs/dbraw/zinc/56/89/88/573568988.db2.gz	BWZZXRNBZXXJCC-PHDIDXHHSA-N	0	0	162.210	0.009	10	30		ACEERN
C[C@@H]1CCO[C@@]2(C1)O[C@@H](O)C=CC2=O	238433520	573569849	/nfs/dbraw/zinc/56/98/49/573569849.db2.gz	CSOVHBMVXGGLFD-QNSHHTMESA-N	0	0	198.218	0.603	10	30		ACEERN
C[C@@H]1C[C@H](C#N)CS1(=O)=O	107400231	573569869	/nfs/dbraw/zinc/56/98/69/573569869.db2.gz	ZDXIPXIIKSPKGE-PHDIDXHHSA-N	0	0	159.210	0.333	10	30		ACEERN
N#Cc1c([C@H]2CCC[C@H]2[NH3+])o[n-]c1=O	259514344	573569906	/nfs/dbraw/zinc/56/99/06/573569906.db2.gz	AHUKLEMQQPAERW-CAHLUQPWSA-N	0	0	193.206	0.434	10	30		ACEERN
COC[C@H](C#N)N[C@H](C)[C@@H]1CCOC1	308623738	573570033	/nfs/dbraw/zinc/57/00/33/573570033.db2.gz	VEHUATVJFBLUNX-BBBLOLIVSA-N	0	0	198.266	0.540	10	30		ACEERN
C[C@H]1C[C@@H](C#N)CS1(=O)=O	107400238	573570040	/nfs/dbraw/zinc/57/00/40/573570040.db2.gz	ZDXIPXIIKSPKGE-WDSKDSINSA-N	0	0	159.210	0.333	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1CCNC1=O	86681534	573570089	/nfs/dbraw/zinc/57/00/89/573570089.db2.gz	GCLKHSKCGRXNJM-YUMQZZPRSA-N	0	0	179.223	0.704	10	30		ACEERN
COC[C@H](C#N)N[C@H](C)[C@H]1CCOC1	308623741	573570092	/nfs/dbraw/zinc/57/00/92/573570092.db2.gz	VEHUATVJFBLUNX-UTLUCORTSA-N	0	0	198.266	0.540	10	30		ACEERN
C[C@@H](O)[C@@H]1CC=CC1=O	238433193	573570214	/nfs/dbraw/zinc/57/02/14/573570214.db2.gz	VGURITMVXBFWPA-RITPCOANSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@H](CC#N)N1CCCNC1=O	86681226	573570229	/nfs/dbraw/zinc/57/02/29/573570229.db2.gz	PEOZKMFXUACRQP-SSDOTTSWSA-N	0	0	167.212	0.704	10	30		ACEERN
C[C@H](C=O)[C@H]1OC(C)(C)O[C@@H]1CO	238444067	573570236	/nfs/dbraw/zinc/57/02/36/573570236.db2.gz	WHOAQGVXKYEQHD-BWZBUEFSSA-N	0	0	188.223	0.334	10	30		ACEERN
N/C(=N/O)c1ccc(Cl)cn1	83610007	573570259	/nfs/dbraw/zinc/57/02/59/573570259.db2.gz	XXCHVPFWISBFAU-UHFFFAOYSA-N	0	0	171.587	0.830	10	30		ACEERN
O=C[C@H](F)C1COC1	257832133	573570263	/nfs/dbraw/zinc/57/02/63/573570263.db2.gz	KMJXDNIALSBDMB-YFKPBYRVSA-N	0	0	118.107	0.170	10	30		ACEERN
C/C(Cl)=N/[C@H](C)O	238433696	573570337	/nfs/dbraw/zinc/57/03/37/573570337.db2.gz	HKYWIGMVVVCIHD-XVZWPQLSSA-N	0	0	121.567	0.982	10	30		ACEERN
Cc1ncc([C@@H](C)O)c(C=NO)c1O	308624425	573570379	/nfs/dbraw/zinc/57/03/79/573570379.db2.gz	JMTGRLJVWKPESD-ZCFIWIBFSA-N	0	0	196.206	0.957	10	30		ACEERN
C=C[C@H](O)[C@H](O)C[C@@H](O)CCCC	393537923	573573889	/nfs/dbraw/zinc/57/38/89/573573889.db2.gz	KYZICZSBRFKXNB-LPEHRKFASA-N	0	0	188.267	0.835	10	30		ACEERN
CC1=CC(=O)C(C)(C)C(=O)N1C	197400986	573573896	/nfs/dbraw/zinc/57/38/96/573573896.db2.gz	HOHYLHXPWQQJHH-UHFFFAOYSA-N	0	0	167.208	0.958	10	30		ACEERN
C=C[C@H](O)[C@@H](O)C[C@@H](O)CCCC	393537922	573573409	/nfs/dbraw/zinc/57/34/09/573573409.db2.gz	KYZICZSBRFKXNB-GUBZILKMSA-N	0	0	188.267	0.835	10	30		ACEERN
C[C@H]1CN(C)c2nn(C)c(C#N)c2N1	259615614	573573439	/nfs/dbraw/zinc/57/34/39/573573439.db2.gz	GZPTZFLCOGXUJZ-LURJTMIESA-N	0	0	191.238	0.542	10	30		ACEERN
N#CC(=O)Nc1ccncc1	258782709	573573449	/nfs/dbraw/zinc/57/34/49/573573449.db2.gz	YSULIYYDVUMZCW-UHFFFAOYSA-N	0	0	147.137	0.544	10	30		ACEERN
CCc1nc2c(C#N)n[nH]c2c(=O)[nH]1	259514571	573573516	/nfs/dbraw/zinc/57/35/16/573573516.db2.gz	WQBUYMQMJHNFFR-UHFFFAOYSA-N	0	0	189.178	0.493	10	30		ACEERN
C[C@H](O)C[C@@H](C)C#N	83632201	573573518	/nfs/dbraw/zinc/57/35/18/573573518.db2.gz	LQEFMYGEBZHVCM-RITPCOANSA-N	0	0	113.160	0.917	10	30		ACEERN
COC[C@H](C)[C@H](C)NC(=O)[C@@H](C)C#N	308634849	573573626	/nfs/dbraw/zinc/57/36/26/573573626.db2.gz	ARGGTKIEXRYLBM-CIUDSAMLSA-N	0	0	198.266	0.933	10	30		ACEERN
C[C@@H]1SCC[C@@H]1[C@H](N)C#N	259517110	573576944	/nfs/dbraw/zinc/57/69/44/573576944.db2.gz	CRHZLLVACCRSGZ-LYFYHCNISA-N	0	0	156.254	0.979	10	30		ACEERN
C#CCNC(=O)N1CC[C@H]1COC	308400997	573577037	/nfs/dbraw/zinc/57/70/37/573577037.db2.gz	IMFFUQJFIGELRS-QMMMGPOBSA-N	0	0	182.223	0.050	10	30		ACEERN
C[C@H](OCCC=O)[C@@H](C)O	238444755	573577075	/nfs/dbraw/zinc/57/70/75/573577075.db2.gz	LHVICZVUQGXFRV-RQJHMYQMSA-N	0	0	146.186	0.361	10	30		ACEERN
C=CC[C@@H](NC(C)=O)C(=O)N(C)C	308405767	573577081	/nfs/dbraw/zinc/57/70/81/573577081.db2.gz	JNSGFQVUPLXMHJ-MRVPVSSYSA-N	0	0	184.239	0.155	10	30		ACEERN
CN(C)/N=C/[C@H](O)C(C)(C)C	145281605	573577142	/nfs/dbraw/zinc/57/71/42/573577142.db2.gz	IUHOQAPDVVAFLC-QCCBYXMRSA-N	0	0	158.245	0.941	10	30		ACEERN
C#CC(C)(C)OC[C@H](C)O	238444693	573577196	/nfs/dbraw/zinc/57/71/96/573577196.db2.gz	AQMVILRLXDHQEX-ZETCQYMHSA-N	0	0	142.198	0.796	10	30		ACEERN
C[C@H](O)C[C@H](C)C#N	83632199	573577205	/nfs/dbraw/zinc/57/72/05/573577205.db2.gz	LQEFMYGEBZHVCM-WDSKDSINSA-N	0	0	113.160	0.917	10	30		ACEERN
C#CCNC(=O)N[C@@H](C)[C@@H](C)OC	308401263	573577315	/nfs/dbraw/zinc/57/73/15/573577315.db2.gz	HFDAUOABURRQSN-JGVFFNPUSA-N	0	0	184.239	0.342	10	30		ACEERN
N#C[C@@H]1CN[C@H](C(F)(F)F)C[C@@H]1O	259615646	573577411	/nfs/dbraw/zinc/57/74/11/573577411.db2.gz	GZXBYRRODHBJSI-SRQIZXRXSA-N	0	0	194.156	0.411	10	30		ACEERN
CNc1cc(N(C)CC#N)nc(C)n1	258796029	573577418	/nfs/dbraw/zinc/57/74/18/573577418.db2.gz	SNAUIUJOCDVPCH-UHFFFAOYSA-N	0	0	191.238	0.787	10	30		ACEERN
C[C@@H]1SCC[C@H]1[C@@H](N)C#N	259517113	573577427	/nfs/dbraw/zinc/57/74/27/573577427.db2.gz	CRHZLLVACCRSGZ-XVMARJQXSA-N	0	0	156.254	0.979	10	30		ACEERN
CC[C@H](C=O)[C@H](O)CC	144324098	573577526	/nfs/dbraw/zinc/57/75/26/573577526.db2.gz	AUQQMGMQTMMXCN-RNFRBKRXSA-N	0	0	130.187	0.982	10	30		ACEERN
C[C@H]1C=CC(=O)C[C@@H]1CO	238442629	573584239	/nfs/dbraw/zinc/58/42/39/573584239.db2.gz	ARVUABAMSVKUAE-NKWVEPMBSA-N	0	0	140.182	0.760	10	30		ACEERN
Cn1cnc([C@H]2C[C@@H](C#N)CCN2)n1	259615389	573584257	/nfs/dbraw/zinc/58/42/57/573584257.db2.gz	GXPXFCNMDPTBTH-JGVFFNPUSA-N	0	0	191.238	0.379	10	30		ACEERN
N#C[C@@H](CO)c1ncns1	83674948	573584365	/nfs/dbraw/zinc/58/43/65/573584365.db2.gz	ZDTCGEKKUNTUPE-BYPYZUCNSA-N	0	0	155.182	0.138	10	30		ACEERN
C=C(C)COC(=O)CN(C)C(N)=O	308403154	573584409	/nfs/dbraw/zinc/58/44/09/573584409.db2.gz	IDRQUKRTKZHDSR-UHFFFAOYSA-N	0	0	186.211	0.116	10	30		ACEERN
C[C@H](C=O)[C@@H](O)c1ccncc1	238442092	573583804	/nfs/dbraw/zinc/58/38/04/573583804.db2.gz	SLNGEMACXZSORY-VXNVDRBHSA-N	0	0	165.192	0.950	10	30		ACEERN
C=C(Cl)C[C@](C)(O)C(=O)CO	238442165	573584434	/nfs/dbraw/zinc/58/44/34/573584434.db2.gz	HSXOVSNBSWNBCD-ZETCQYMHSA-N	0	0	178.615	0.441	10	30		ACEERN
COC[C@H](C)CN(C)C[C@H](N)C#N	308402258	573583838	/nfs/dbraw/zinc/58/38/38/573583838.db2.gz	JFVCUHZFWHHGKK-RKDXNWHRSA-N	0	0	185.271	0.052	10	30		ACEERN
N[C@H](C=O)c1cc[nH]c1	259115301	573583932	/nfs/dbraw/zinc/58/39/32/573583932.db2.gz	BRBJHQMVVMIZOR-ZCFIWIBFSA-N	0	0	124.143	0.213	10	30		ACEERN
N#CCCN(C[C@@H]1CCCO1)C(N)=O	259615509	573585774	/nfs/dbraw/zinc/58/57/74/573585774.db2.gz	GYLHOLOAYBYGFJ-QMMMGPOBSA-N	0	0	197.238	0.460	10	30		ACEERN
N#CCCN(C[C@H]1CCCO1)C(N)=O	259615505	573585875	/nfs/dbraw/zinc/58/58/75/573585875.db2.gz	GYLHOLOAYBYGFJ-MRVPVSSYSA-N	0	0	197.238	0.460	10	30		ACEERN
CCSC(=O)/C(=C/CO)CO	238275110	573585879	/nfs/dbraw/zinc/58/58/79/573585879.db2.gz	WBIGLRWUSZCERC-ZZXKWVIFSA-N	0	0	176.237	0.177	10	30		ACEERN
Cn1cnc([C@@H]2C[C@@H](C#N)CCN2)n1	259615397	573585932	/nfs/dbraw/zinc/58/59/32/573585932.db2.gz	GXPXFCNMDPTBTH-YUMQZZPRSA-N	0	0	191.238	0.379	10	30		ACEERN
CSc1nsc(NN)c1C#N	306429805	573585974	/nfs/dbraw/zinc/58/59/74/573585974.db2.gz	JJZSPHKUZGIWES-YWEYNIOJSA-N	0	0	186.265	0.444	10	30		ACEERN
O=C[C@@H]1CCCN(c2ncns2)C1	83672722	573585996	/nfs/dbraw/zinc/58/59/96/573585996.db2.gz	FDQKKJLIJICFAG-SSDOTTSWSA-N	0	0	197.263	0.953	10	30		ACEERN
C=CC[C@@](C)(O)C=O	86716147	573586016	/nfs/dbraw/zinc/58/60/16/573586016.db2.gz	UMUZMZLLYJGRNA-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
N#Cc1ccnc(N2CC=CC2)c1N	307099888	573586124	/nfs/dbraw/zinc/58/61/24/573586124.db2.gz	GHOTYNSHVDIACL-UHFFFAOYSA-N	0	0	186.218	0.912	10	30		ACEERN
CCCCN(C)C(=O)C1(C#N)COC1	258807380	573586176	/nfs/dbraw/zinc/58/61/76/573586176.db2.gz	UAEGWURPVDAPRD-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C=CCOC(=O)NC1(CO)CC1	126625051	573586207	/nfs/dbraw/zinc/58/62/07/573586207.db2.gz	JEFFIKRZJYFAQH-UHFFFAOYSA-N	0	0	171.196	0.424	10	30		ACEERN
C[C@H](C=O)[C@@H](O)c1ccccn1	238442061	573586255	/nfs/dbraw/zinc/58/62/55/573586255.db2.gz	ZOQOPXICSFHFQL-VXNVDRBHSA-N	0	0	165.192	0.950	10	30		ACEERN
C[C@H](C=O)[C@@H](O)[C@@H]1COC(C)(C)O1	238441938	573586268	/nfs/dbraw/zinc/58/62/68/573586268.db2.gz	KXILDMBXIGLJPA-GJMOJQLCSA-N	0	0	188.223	0.334	10	30		ACEERN
C=C(CO)C[C@@H](O)C(C)C	144449344	573586278	/nfs/dbraw/zinc/58/62/78/573586278.db2.gz	ZFQQZHPYOJOHIN-MRVPVSSYSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@@]([NH3+])(CO)c1ccc(CC#N)cn1	238441661	573586338	/nfs/dbraw/zinc/58/63/38/573586338.db2.gz	CWECBFOXDVYBAB-SNVBAGLBSA-N	0	0	191.234	0.314	10	30		ACEERN
C[C@H](C=O)[C@@H]1OC(C)(C)O[C@@H]1CO	238442866	573587349	/nfs/dbraw/zinc/58/73/49/573587349.db2.gz	WHOAQGVXKYEQHD-PRJMDXOYSA-N	0	0	188.223	0.334	10	30		ACEERN
C=CCNC(=O)NC[C@H](C)OCC	308404612	573587388	/nfs/dbraw/zinc/58/73/88/573587388.db2.gz	JAJMPAJHULQDBZ-QMMMGPOBSA-N	0	0	186.255	0.897	10	30		ACEERN
C#C[C@H](C)O[C@@H]1C=CC(=O)CO1	144435399	573587450	/nfs/dbraw/zinc/58/74/50/573587450.db2.gz	SGTGXRUYTJXMSW-IONNQARKSA-N	0	0	166.176	0.506	10	30		ACEERN
C[C@H](C=O)[C@@H]1CC=CC1=O	238442254	573587558	/nfs/dbraw/zinc/58/75/58/573587558.db2.gz	SAJOMRUAWMVBRJ-RQJHMYQMSA-N	0	0	138.166	0.967	10	30		ACEERN
CON=CC(=O)NCc1cscn1	308404551	573587577	/nfs/dbraw/zinc/58/75/77/573587577.db2.gz	IXXUJKUBWDGGRP-UHFFFAOYSA-N	0	0	199.235	0.392	10	30		ACEERN
N#CCN(CC#N)Cc1csnn1	308404387	573587640	/nfs/dbraw/zinc/58/76/40/573587640.db2.gz	KRZJDHZRLOPAHZ-UHFFFAOYSA-N	0	0	193.235	0.387	10	30		ACEERN
CCc1nsc([C@@H](C#N)CO)n1	83674955	573587725	/nfs/dbraw/zinc/58/77/25/573587725.db2.gz	MWHXYAASQTWCHR-YFKPBYRVSA-N	0	0	183.236	0.700	10	30		ACEERN
C[C@@H](C#N)CC=NNC(N)=S	378974948	573587730	/nfs/dbraw/zinc/58/77/30/573587730.db2.gz	JBLQSSPYTUACEU-RXMQYKEDSA-N	0	0	170.241	0.355	10	30		ACEERN
C=C[C@H]1[C@H]2Cc3c(C(N)=O)n[nH]c3[C@@H]12	144432110	573587773	/nfs/dbraw/zinc/58/77/73/573587773.db2.gz	BJOYBDMRBSSVRE-BFHQHQDPSA-N	0	0	189.218	0.580	10	30		ACEERN
C=C[C@@H](CO)NC(=O)C[C@H]1CCOC1	717500918	573587806	/nfs/dbraw/zinc/58/78/06/573587806.db2.gz	AJCQEHJACLBOBV-BDAKNGLRSA-N	0	0	199.250	0.076	10	30		ACEERN
C=C[C@@H]1[C@H]2Cc3c(C(N)=O)n[nH]c3[C@@H]12	144431702	573587874	/nfs/dbraw/zinc/58/78/74/573587874.db2.gz	BJOYBDMRBSSVRE-XAHCXIQSSA-N	0	0	189.218	0.580	10	30		ACEERN
CCCNC(=O)[C@H](C#N)C(=O)CC	308404255	573587958	/nfs/dbraw/zinc/58/79/58/573587958.db2.gz	IRCNGTYWPXISEM-SSDOTTSWSA-N	0	0	182.223	0.631	10	30		ACEERN
CC(C)[C@H](C#N)C(=O)NC1(CO)CC1	126557906	573588069	/nfs/dbraw/zinc/58/80/69/573588069.db2.gz	XSBZAANSOJYAEA-QMMMGPOBSA-N	0	0	196.250	0.423	10	30		ACEERN
C=C1C[C@@H](CC)N(CO)C1=O	224957815	573590336	/nfs/dbraw/zinc/59/03/36/573590336.db2.gz	KJWHABCFNJDJAI-SSDOTTSWSA-N	0	0	155.197	0.503	10	30		ACEERN
C#CCN(CC=C)C(=O)C[NH2+]C1CC1	308640484	573590399	/nfs/dbraw/zinc/59/03/99/573590399.db2.gz	CTKQLEDZVUOEJV-UHFFFAOYSA-N	0	0	192.262	0.386	10	30		ACEERN
C[C@@H]1[C@@H](O)C(=O)C=CN1C1CC1	238443405	573590418	/nfs/dbraw/zinc/59/04/18/573590418.db2.gz	IUFGAWIXBJUEJM-HZGVNTEJSA-N	0	0	167.208	0.297	10	30		ACEERN
C=CC[C@H]1C(=O)NC(=O)[C@H]1C	238443668	573590475	/nfs/dbraw/zinc/59/04/75/573590475.db2.gz	ACDGMLHADNSLCU-NTSWFWBYSA-N	0	0	153.181	0.471	10	30		ACEERN
N#CCOc1ccccc1C=NN	308404363	573590487	/nfs/dbraw/zinc/59/04/87/573590487.db2.gz	KPRGLMWDXIJQSA-UHFFFAOYSA-N	0	0	175.191	0.882	10	30		ACEERN
C[C@H]1C=CC(=O)[C@H]1CCO	238442941	573590573	/nfs/dbraw/zinc/59/05/73/573590573.db2.gz	YBCSJKIVJGJXBU-BQBZGAKWSA-N	0	0	140.182	0.760	10	30		ACEERN
Cc1cc(N)nc(C#N)c1C#N	238454949	573590580	/nfs/dbraw/zinc/59/05/80/573590580.db2.gz	OIVCXKDDUDXKMJ-UHFFFAOYSA-N	0	0	158.164	0.716	10	30		ACEERN
N#CCCCC[S@@](=O)c1nc[nH]n1	308404406	573590582	/nfs/dbraw/zinc/59/05/82/573590582.db2.gz	KUKKTGXJHYODRE-CYBMUJFWSA-N	0	0	198.251	0.606	10	30		ACEERN
C[C@H](Cc1cnn(C)c1)[NH2+]CCC#N	308641132	573590823	/nfs/dbraw/zinc/59/08/23/573590823.db2.gz	DUYQMWUUGQHEQV-SECBINFHSA-N	0	0	192.266	0.854	10	30		ACEERN
CC1=C[C@H](O)[C@@H](C)C1=O	238443787	573590908	/nfs/dbraw/zinc/59/09/08/573590908.db2.gz	CFUGYDSQHCOKNG-RITPCOANSA-N	0	0	126.155	0.512	10	30		ACEERN
C[C@H](C#N)CN1C(=O)CC(C)(C)C1=O	83685958	573590928	/nfs/dbraw/zinc/59/09/28/573590928.db2.gz	LGKDELYPWFDWKI-SSDOTTSWSA-N	0	0	194.234	0.931	10	30		ACEERN
C[C@@H](Cc1cnn(C)c1)[NH2+]CCC#N	308641133	573590941	/nfs/dbraw/zinc/59/09/41/573590941.db2.gz	DUYQMWUUGQHEQV-VIFPVBQESA-N	0	0	192.266	0.854	10	30		ACEERN
N#C[C@H]1C[C@@H](c2cnsn2)CCN1	259519027	573592177	/nfs/dbraw/zinc/59/21/77/573592177.db2.gz	ARXXZXLNUVWIOM-NKWVEPMBSA-N	0	0	194.263	0.897	10	30		ACEERN
N#Cc1nc(-n2cccn2)ccc1N	236378957	573592395	/nfs/dbraw/zinc/59/23/95/573592395.db2.gz	ISCYKFYZZYXLFB-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C[C@H](CO)CC=O	75517355	573592403	/nfs/dbraw/zinc/59/24/03/573592403.db2.gz	RWXBAXNFTXQJAY-YFKPBYRVSA-N	0	0	102.133	0.204	10	30		ACEERN
CCC(O)(C=O)CC	75519197	573592519	/nfs/dbraw/zinc/59/25/19/573592519.db2.gz	OWJBUOUIJMHBKY-UHFFFAOYSA-N	0	0	116.160	0.736	10	30		ACEERN
N#CC[C@H]1C=CCO1	75517749	573592538	/nfs/dbraw/zinc/59/25/38/573592538.db2.gz	UAFPRZJTFBOQGG-ZCFIWIBFSA-N	0	0	109.128	0.855	10	30		ACEERN
CC(C)[C@@H](C#N)CO	75518475	573592599	/nfs/dbraw/zinc/59/25/99/573592599.db2.gz	KVPGGGXEXDYHCU-LURJTMIESA-N	0	0	113.160	0.774	10	30		ACEERN
C#CC[C@H](NN)c1cc(CC)nn1C	126628320	573592686	/nfs/dbraw/zinc/59/26/86/573592686.db2.gz	OWYYXXPVRXFNMF-VIFPVBQESA-N	0	0	192.266	0.510	10	30		ACEERN
CC[C@H](C#N)NCC1CN(C(C)=O)C1	308631896	573594086	/nfs/dbraw/zinc/59/40/86/573594086.db2.gz	ZGHMFNGOSSRSTH-SNVBAGLBSA-N	0	0	195.266	0.356	10	30		ACEERN
C[C@@H]1C(=O)O[C@@H](C=O)[C@@H]1C	238455268	573594139	/nfs/dbraw/zinc/59/41/39/573594139.db2.gz	SINKCMXFRJWBAJ-SRQIZXRXSA-N	0	0	142.154	0.383	10	30		ACEERN
CC(C)[C@H](C#N)CO	75518472	573594185	/nfs/dbraw/zinc/59/41/85/573594185.db2.gz	KVPGGGXEXDYHCU-ZCFIWIBFSA-N	0	0	113.160	0.774	10	30		ACEERN
C[C@H](C=NN)NC(=O)OC(C)(C)C	308405672	573594329	/nfs/dbraw/zinc/59/43/29/573594329.db2.gz	LMZSINVHHZENKB-ZCFIWIBFSA-N	0	0	187.243	0.844	10	30		ACEERN
C=CC[C@]1(C(N)=O)C[C@H](C)OC1=O	238455338	573594334	/nfs/dbraw/zinc/59/43/34/573594334.db2.gz	HLELVNFEQYZSLZ-IMTBSYHQSA-N	0	0	183.207	0.370	10	30		ACEERN
O[C@H](CS)c1cc[nH]c1	259137022	573594440	/nfs/dbraw/zinc/59/44/40/573594440.db2.gz	JOILRTRBIFDRBJ-ZCFIWIBFSA-N	0	0	143.211	0.978	10	30		ACEERN
C[C@H]1CC(=O)N[C@H]1C#N	75521044	573594446	/nfs/dbraw/zinc/59/44/46/573594446.db2.gz	IMPDOBPJSRMLOG-WHFBIAKZSA-N	0	0	124.143	0.035	10	30		ACEERN
C=C(C)[C@@H]1NC(=O)[C@H](C)C[C@@H]1O	238456373	573594462	/nfs/dbraw/zinc/59/44/62/573594462.db2.gz	ZAFHJVLSCXSNQL-CSMHCCOUSA-N	0	0	169.224	0.448	10	30		ACEERN
C[C@@H](C#N)N1C(=O)CC(C)(C)C1=O	83685946	573594522	/nfs/dbraw/zinc/59/45/22/573594522.db2.gz	OVGICQTZIIAMAQ-LURJTMIESA-N	0	0	180.207	0.684	10	30		ACEERN
C[C@H](C=O)C1OCCO1	60249278	573594543	/nfs/dbraw/zinc/59/45/43/573594543.db2.gz	LWEGDORAJNSHHS-RXMQYKEDSA-N	0	0	130.143	0.194	10	30		ACEERN
C[C@@H]1C(=O)O[C@H](C=O)[C@@H]1C	238455212	573594696	/nfs/dbraw/zinc/59/46/96/573594696.db2.gz	SINKCMXFRJWBAJ-NGJCXOISSA-N	0	0	142.154	0.383	10	30		ACEERN
C#C[C@@H]1[C@H](C)[C@@H]1C=O	238456766	573598070	/nfs/dbraw/zinc/59/80/70/573598070.db2.gz	IGJNOIPFWDRWNV-XVMARJQXSA-N	0	0	108.140	0.701	10	30		ACEERN
Cc1nc(C#N)ncc1S(C)(=O)=O	259520748	573598265	/nfs/dbraw/zinc/59/82/65/573598265.db2.gz	AUKAUPMAZYMJMR-UHFFFAOYSA-N	0	0	197.219	0.060	10	30		ACEERN
CC(C)(C#N)NC=O	78737902	573598369	/nfs/dbraw/zinc/59/83/69/573598369.db2.gz	OMYPKEFHLLONSA-UHFFFAOYSA-N	0	0	112.132	0.035	10	30		ACEERN
O=CCNCc1ccc[nH]1	258816788	573598376	/nfs/dbraw/zinc/59/83/76/573598376.db2.gz	FSXKUGOLKBSJGN-UHFFFAOYSA-N	0	0	138.170	0.303	10	30		ACEERN
CN1C(=O)C[C@H](C#N)C1(C)C	259139027	573598400	/nfs/dbraw/zinc/59/84/00/573598400.db2.gz	DMNFIZAYNXVRDG-ZCFIWIBFSA-N	0	0	152.197	0.767	10	30		ACEERN
CCC[C@H](C#N)NC=O	78730723	573598412	/nfs/dbraw/zinc/59/84/12/573598412.db2.gz	AWTKJYKSTHOKIE-ZCFIWIBFSA-N	0	0	126.159	0.425	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@H](C)[C@@H](C)C(=O)[O-]	717504749	573598427	/nfs/dbraw/zinc/59/84/27/573598427.db2.gz	IXIVZCJVPHNFEX-BWZBUEFSSA-N	0	0	187.239	0.232	10	30		ACEERN
C[C@@H]1[C@H](C=O)CC[C@@]1(C)O	238456628	573598453	/nfs/dbraw/zinc/59/84/53/573598453.db2.gz	IEWQWXCFOLHCLT-GJMOJQLCSA-N	0	0	142.198	0.982	10	30		ACEERN
CN(CC#N)[C@H]1CCc2nocc2C1	259526466	573598496	/nfs/dbraw/zinc/59/84/96/573598496.db2.gz	BJHNIKJABRDZOP-VIFPVBQESA-N	0	0	191.234	0.987	10	30		ACEERN
COc1cc(C#N)cc2c1C(=O)NC2	238457404	573598615	/nfs/dbraw/zinc/59/86/15/573598615.db2.gz	LKDZOMJIBFBZSE-UHFFFAOYSA-N	0	0	188.186	0.810	10	30		ACEERN
C#CC[C@@H](C)OCCO	238445883	573598659	/nfs/dbraw/zinc/59/86/59/573598659.db2.gz	JBXDMHBBQFQJPI-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
N#CC[C@@H]1SC[C@@H]1O	259523026	573598751	/nfs/dbraw/zinc/59/87/51/573598751.db2.gz	DLTXTQAJKFPWJX-WHFBIAKZSA-N	0	0	129.184	0.376	10	30		ACEERN
CCO[C@@H](C=O)[C@@H](C)OC	75537752	573601916	/nfs/dbraw/zinc/60/19/16/573601916.db2.gz	LUZVDVAHRVKYLU-RQJHMYQMSA-N	0	0	146.186	0.625	10	30		ACEERN
C[C@H]1CC(=O)[C@@H](CC#N)CO1	259525608	573601920	/nfs/dbraw/zinc/60/19/20/573601920.db2.gz	DSKYMGPQYADCCW-BQBZGAKWSA-N	0	0	153.181	0.894	10	30		ACEERN
CCO[C@@H](C=O)[C@H](C)OC	75537758	573601971	/nfs/dbraw/zinc/60/19/71/573601971.db2.gz	LUZVDVAHRVKYLU-BQBZGAKWSA-N	0	0	146.186	0.625	10	30		ACEERN
O=C[C@@H](O)[C@H]1CCc2cccnc21	86735523	573602040	/nfs/dbraw/zinc/60/20/40/573602040.db2.gz	REMJJHAJBDMHPT-RKDXNWHRSA-N	0	0	177.203	0.671	10	30		ACEERN
C=C[C@H](CO)[NH2+][C@H](CCC)C(=O)[O-]	717506147	573602101	/nfs/dbraw/zinc/60/21/01/573602101.db2.gz	XWZBPZXISPKLDL-HTQZYQBOSA-N	0	0	187.239	0.376	10	30		ACEERN
CCCN(N)C[C@@H](C)S	75538254	573602103	/nfs/dbraw/zinc/60/21/03/573602103.db2.gz	XIOGZTAMVKBQKR-ZCFIWIBFSA-N	0	0	148.275	0.890	10	30		ACEERN
CCO[C@H](C=O)[C@H](C)OC	75537760	573602146	/nfs/dbraw/zinc/60/21/46/573602146.db2.gz	LUZVDVAHRVKYLU-NKWVEPMBSA-N	0	0	146.186	0.625	10	30		ACEERN
C[C@@H]1C[C@H](C#N)C1=O	238446221	573602398	/nfs/dbraw/zinc/60/23/98/573602398.db2.gz	VVGGETXEQFARSZ-RFZPGFLSSA-N	0	0	109.128	0.735	10	30		ACEERN
CC1(S)COC1	258817780	573602459	/nfs/dbraw/zinc/60/24/59/573602459.db2.gz	YIUORNZCPHMPSB-UHFFFAOYSA-N	0	0	104.174	0.705	10	30		ACEERN
C#C[C@@H](C=C)[C@@H](C)O	238446287	573602559	/nfs/dbraw/zinc/60/25/59/573602559.db2.gz	HNUPDPRVUBFIOY-RQJHMYQMSA-N	0	0	110.156	0.803	10	30		ACEERN
C[C@@H]1CC(=O)[C@H](CC#N)CO1	259525612	573602597	/nfs/dbraw/zinc/60/25/97/573602597.db2.gz	DSKYMGPQYADCCW-RNFRBKRXSA-N	0	0	153.181	0.894	10	30		ACEERN
CC[C@@H]1CC(=O)N(CCC=O)N1	258504644	573607029	/nfs/dbraw/zinc/60/70/29/573607029.db2.gz	LAEITLSLTQSRKB-SSDOTTSWSA-N	0	0	170.212	0.091	10	30		ACEERN
C#CC[C@H](COC(C)C)NN	126612029	573607038	/nfs/dbraw/zinc/60/70/38/573607038.db2.gz	JDCTXEOFADDWDI-MRVPVSSYSA-N	0	0	156.229	0.267	10	30		ACEERN
Cc1cc(C2(C#N)COC2)no1	259616324	573607063	/nfs/dbraw/zinc/60/70/63/573607063.db2.gz	HOQQJTTYDFXSIX-UHFFFAOYSA-N	0	0	164.164	0.775	10	30		ACEERN
C#CC[C@@H](COC(C)C)NN	126612289	573607064	/nfs/dbraw/zinc/60/70/64/573607064.db2.gz	JDCTXEOFADDWDI-QMMMGPOBSA-N	0	0	156.229	0.267	10	30		ACEERN
CN(CC#N)[C@H]1CCCCC1=O	75547435	573607069	/nfs/dbraw/zinc/60/70/69/573607069.db2.gz	KELQPKPCFYENPH-QMMMGPOBSA-N	0	0	166.224	0.953	10	30		ACEERN
C[C@@H](C=O)CC1C=CC(=O)O1	238448229	573607209	/nfs/dbraw/zinc/60/72/09/573607209.db2.gz	WZQVTXPFISHQPT-RNFRBKRXSA-N	0	0	154.165	0.693	10	30		ACEERN
CC(C)(CN1CCOCC1)NCC#N	308647742	573607275	/nfs/dbraw/zinc/60/72/75/573607275.db2.gz	NQPPOCMBFVIOOL-UHFFFAOYSA-N	0	0	197.282	0.210	10	30		ACEERN
CCCC[C@@]1(C#N)N=CNC1=N	75546242	573607323	/nfs/dbraw/zinc/60/73/23/573607323.db2.gz	YZEAUSWOGBIIMV-QMMMGPOBSA-N	0	0	164.212	0.838	10	30		ACEERN
CC1=CC(=O)C(C)C(=CCO)C1=O	238448629	573607478	/nfs/dbraw/zinc/60/74/78/573607478.db2.gz	PBYFSBOAQMKPCN-UHFFFAOYSA-N	0	0	180.203	0.783	10	30		ACEERN
CN/N=C(\C)C(C)=O	142746736	573609875	/nfs/dbraw/zinc/60/98/75/573609875.db2.gz	PFPIXBZMFBFOPM-QPJJXVBHSA-N	0	0	114.148	0.171	10	30		ACEERN
C=C[C@H](O)CC(=C)CCO	198369163	573609893	/nfs/dbraw/zinc/60/98/93/573609893.db2.gz	VYGISHJASYBUCK-QMMMGPOBSA-N	0	0	142.198	0.862	10	30		ACEERN
C[C@H]([NH2+]CCC#N)C(C)(C)O	83725779	573609932	/nfs/dbraw/zinc/60/99/32/573609932.db2.gz	IDZNZSCLBVCEIT-ZETCQYMHSA-N	0	0	156.229	0.649	10	30		ACEERN
C=C1[C@H](C)C[C@H](C(=O)[O-])[N@@H+]1C	238448382	573609936	/nfs/dbraw/zinc/60/99/36/573609936.db2.gz	VAPBHTINAVEUMG-IYSWYEEDSA-N	0	0	155.197	0.925	10	30		ACEERN
O=CC[C@@H]1NC(=O)C[C@@H]1C(F)(F)F	142752810	573610021	/nfs/dbraw/zinc/61/00/21/573610021.db2.gz	BTJFBLXOOUIADB-WHFBIAKZSA-N	0	0	195.140	0.642	10	30		ACEERN
O=CCNC(=O)Nc1cccnc1	258821406	573610084	/nfs/dbraw/zinc/61/00/84/573610084.db2.gz	YTZMMMZQHVTQSK-UHFFFAOYSA-N	0	0	179.179	0.402	10	30		ACEERN
C[N@@H+]1CC[C@H](C(=O)/C=C/C(=O)[O-])C1	259126157	573610143	/nfs/dbraw/zinc/61/01/43/573610143.db2.gz	JCJIVORWVGERCI-AIYRYJHASA-N	0	0	183.207	0.148	10	30		ACEERN
C/C(=N\O)c1nc(CO)c[nH]1	142762488	573610144	/nfs/dbraw/zinc/61/01/44/573610144.db2.gz	UTJXIJXNABTQQX-RUDMXATFSA-N	0	0	155.157	0.100	10	30		ACEERN
N#CCc1nnc(C2CCOCC2)[nH]1	83720068	573610148	/nfs/dbraw/zinc/61/01/48/573610148.db2.gz	JXKGBFXOEKIULC-UHFFFAOYSA-N	0	0	192.222	0.765	10	30		ACEERN
COCCN1CC[C@@H](C#N)[C@H]1C	259125144	573610247	/nfs/dbraw/zinc/61/02/47/573610247.db2.gz	CNKNZRQMTDFUMN-BDAKNGLRSA-N	0	0	168.240	0.867	10	30		ACEERN
C[C@](O)(CO)CCCC#N	238447793	573610308	/nfs/dbraw/zinc/61/03/08/573610308.db2.gz	VLLCKWRFTGAVLL-SSDOTTSWSA-N	0	0	143.186	0.424	10	30		ACEERN
N#CCc1nc([C@@H]2CCOC2)n[nH]1	83718900	573610385	/nfs/dbraw/zinc/61/03/85/573610385.db2.gz	OZKWYXIUYSSICE-ZCFIWIBFSA-N	0	0	178.195	0.375	10	30		ACEERN
CCCS(=O)(=O)C1(C#N)CC1	259128653	573611123	/nfs/dbraw/zinc/61/11/23/573611123.db2.gz	SHYACORLXIWNJD-UHFFFAOYSA-N	0	0	173.237	0.867	10	30		ACEERN
C=C[C@H](O)C[C@H](O)CC	142716646	573611143	/nfs/dbraw/zinc/61/11/43/573611143.db2.gz	ORXQCSFBMXUINI-NKWVEPMBSA-N	0	0	130.187	0.694	10	30		ACEERN
COCCN1CC[C@H](C#N)[C@@H]1C	259125147	573611149	/nfs/dbraw/zinc/61/11/49/573611149.db2.gz	CNKNZRQMTDFUMN-DTWKUNHWSA-N	0	0	168.240	0.867	10	30		ACEERN
C=C[C@@H](O)C[C@@H](O)CC	142717276	573611306	/nfs/dbraw/zinc/61/13/06/573611306.db2.gz	ORXQCSFBMXUINI-RQJHMYQMSA-N	0	0	130.187	0.694	10	30		ACEERN
CC1(C)NN(CCC#N)CCO1	75557978	573611316	/nfs/dbraw/zinc/61/13/16/573611316.db2.gz	MTAAZOXSWOFJRK-UHFFFAOYSA-N	0	0	169.228	0.473	10	30		ACEERN
C#C[C@H](CCC)NC(=O)C1COC1	308406171	573611349	/nfs/dbraw/zinc/61/13/49/573611349.db2.gz	JSZXZLLNYQYION-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
COC(=O)C(C#N)[C@H](C)C(C)=O	75557504	573611375	/nfs/dbraw/zinc/61/13/75/573611375.db2.gz	RDSSIQDUMBAURV-IYSWYEEDSA-N	0	0	169.180	0.524	10	30		ACEERN
C[C@@H](C#N)Nc1ccn(C)n1	86780690	573611464	/nfs/dbraw/zinc/61/14/64/573611464.db2.gz	RLPUPQOKEVFMNH-LURJTMIESA-N	0	0	150.185	0.744	10	30		ACEERN
CC(C)CNC(=O)C#N	258822891	573611554	/nfs/dbraw/zinc/61/15/54/573611554.db2.gz	VHKCMRMMZRQPHU-UHFFFAOYSA-N	0	0	126.159	0.282	10	30		ACEERN
C[C@H](C#N)Nc1cnn(C)c1	86779659	573611588	/nfs/dbraw/zinc/61/15/88/573611588.db2.gz	ATTNWFLYHOHXFR-ZCFIWIBFSA-N	0	0	150.185	0.744	10	30		ACEERN
O=CC[S@@](=O)C[C@@H]1CCCO1	236417801	573611635	/nfs/dbraw/zinc/61/16/35/573611635.db2.gz	GWZZYKGVOVHYME-WRWORJQWSA-N	0	0	176.237	0.113	10	30		ACEERN
COCc1nnc2n1[C@@H](C#N)CCC2	259528084	573611653	/nfs/dbraw/zinc/61/16/53/573611653.db2.gz	BLEGDUDXAZURDX-SSDOTTSWSA-N	0	0	192.222	0.825	10	30		ACEERN
C#CCN(CCC)C(=O)C(=O)OCC	130609675	573611674	/nfs/dbraw/zinc/61/16/74/573611674.db2.gz	DLQGTILSSNPXES-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
COc1ccc(NC(=N)NC#N)cn1	142712946	573611681	/nfs/dbraw/zinc/61/16/81/573611681.db2.gz	WLPPDIMLGILXNX-UHFFFAOYSA-N	0	0	191.194	0.298	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)C1COC1	308406172	573611682	/nfs/dbraw/zinc/61/16/82/573611682.db2.gz	JSZXZLLNYQYION-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
C[C@H]1CC(=O)C(=O)CO1	238449580	573611725	/nfs/dbraw/zinc/61/17/25/573611725.db2.gz	LNXVHVPMOUDDSN-BYPYZUCNSA-N	0	0	128.127	0.764	10	30		ACEERN
CC[C@H](Nc1ccn(C)n1)/C(N)=N/O	86780003	573611727	/nfs/dbraw/zinc/61/17/27/573611727.db2.gz	JGYBVHWIXSOTCG-LURJTMIESA-N	0	0	197.242	0.357	10	30		ACEERN
C=CC[C@@H](CO)C[C@H](C)O	238449530	573611742	/nfs/dbraw/zinc/61/17/42/573611742.db2.gz	DGAFOWMNEFJDDB-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
C#CC[C@@H](CCCOCC)NN	126663645	573622929	/nfs/dbraw/zinc/62/29/29/573622929.db2.gz	WNDMYBYWHQXMCR-VIFPVBQESA-N	0	0	170.256	0.658	10	30		ACEERN
CCC(=O)N/C(C)=N\C	142863130	573622309	/nfs/dbraw/zinc/62/23/09/573622309.db2.gz	KWNREHZZHVETAJ-UHFFFAOYSA-N	0	0	128.175	0.561	10	30		ACEERN
C#CC[C@@H](CC[C@@H]1CCCO1)NN	126663886	573622404	/nfs/dbraw/zinc/62/24/04/573622404.db2.gz	NUDXQTAZEBFJQX-UWVGGRQHSA-N	0	0	182.267	0.801	10	30		ACEERN
CC(C)(C#N)[C@@H]1CCS(=O)(=O)C1	83775579	573622508	/nfs/dbraw/zinc/62/25/08/573622508.db2.gz	YMJLJCCLYPHJKL-SSDOTTSWSA-N	0	0	187.264	0.971	10	30		ACEERN
C=CC[C@]1(C(=O)CO)CCCC1=O	238687912	573622522	/nfs/dbraw/zinc/62/25/22/573622522.db2.gz	OLYVVEOKHVRGFH-JTQLQIEISA-N	0	0	182.219	0.863	10	30		ACEERN
C[C@H](C#N)[C@@H](C)NC[C@@H]1CNC(=O)O1	308644829	573622546	/nfs/dbraw/zinc/62/25/46/573622546.db2.gz	GZNXIZNOWQGBDH-BWZBUEFSSA-N	0	0	197.238	0.233	10	30		ACEERN
O=C[C@@H](O)c1cccc(O)c1	142895802	573622678	/nfs/dbraw/zinc/62/26/78/573622678.db2.gz	YJORBKIYCRGONC-MRVPVSSYSA-N	0	0	152.149	0.625	10	30		ACEERN
C=C[C@@H](O)[C@](C)(O)c1ccncc1	238451521	573622683	/nfs/dbraw/zinc/62/26/83/573622683.db2.gz	CQYGZUWLJXPUAI-NXEZZACHSA-N	0	0	179.219	0.836	10	30		ACEERN
C[C@@H](C#N)NCc1ccn(C)n1	124754977	573622772	/nfs/dbraw/zinc/62/27/72/573622772.db2.gz	RLERBCJGPNBGCJ-ZETCQYMHSA-N	0	0	164.212	0.422	10	30		ACEERN
CCOC(=O)c1ncoc1CC#N	75569733	573622871	/nfs/dbraw/zinc/62/28/71/573622871.db2.gz	UANPLBFUROAQCE-UHFFFAOYSA-N	0	0	180.163	0.917	10	30		ACEERN
C#CCCCCN[C@H]1C(=O)OC[C@@H]1C	308644233	573622875	/nfs/dbraw/zinc/62/28/75/573622875.db2.gz	GPVFIDMLYQQMDU-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
Cc1cnc([C@H](C#N)CN)o1	259533011	573628846	/nfs/dbraw/zinc/62/88/46/573628846.db2.gz	AHKMQXAAQLAZEY-LURJTMIESA-N	0	0	151.169	0.549	10	30		ACEERN
O=C[C@@]12CC=CC[C@H]1C(=O)C=CC2=O	75579574	573628859	/nfs/dbraw/zinc/62/88/59/573628859.db2.gz	OVRYUJNCIGWKGD-KWQFWETISA-N	0	0	190.198	0.846	10	30		ACEERN
N#CC1([C@@H](N)c2cccnc2)COC1	259132071	573628864	/nfs/dbraw/zinc/62/88/64/573628864.db2.gz	AWWIFEYHVIJUFE-VIFPVBQESA-N	0	0	189.218	0.622	10	30		ACEERN
C[C@H]1CC(=O)NC(=S)[C@@H]1C#N	238453699	573628868	/nfs/dbraw/zinc/62/88/68/573628868.db2.gz	STRNGMRQZDXYBN-CRCLSJGQSA-N	0	0	168.221	0.610	10	30		ACEERN
C[C@H]1CC(=O)NC(NC#N)=C1C#N	238453558	573628937	/nfs/dbraw/zinc/62/89/37/573628937.db2.gz	GDXYNRMAWQTKAO-NTSWFWBYSA-N	0	0	176.179	0.162	10	30		ACEERN
Cc1cc([C@H](N)CC#N)on1	259533003	573628953	/nfs/dbraw/zinc/62/89/53/573628953.db2.gz	AHHLLFAKVFXWFY-ZCFIWIBFSA-N	0	0	151.169	0.897	10	30		ACEERN
N#CCCN(CC[C@H](O)CO)C1CC1	308650385	573629040	/nfs/dbraw/zinc/62/90/40/573629040.db2.gz	JUUKCOUXSPGRFP-JTQLQIEISA-N	0	0	198.266	0.108	10	30		ACEERN
CC(C)[C@H]1CNC(=O)[C@@H]1C#N	259532953	573629058	/nfs/dbraw/zinc/62/90/58/573629058.db2.gz	AGCNQOXPXZJHIF-RNFRBKRXSA-N	0	0	152.197	0.528	10	30		ACEERN
C[C@@H](CC=O)O[C@H](C)O	238454126	573629215	/nfs/dbraw/zinc/62/92/15/573629215.db2.gz	BYMAPNDBJCXHBB-NTSWFWBYSA-N	0	0	132.159	0.319	10	30		ACEERN
Cc1cnc([C@@H](C#N)CN)o1	259533012	573629219	/nfs/dbraw/zinc/62/92/19/573629219.db2.gz	AHKMQXAAQLAZEY-ZCFIWIBFSA-N	0	0	151.169	0.549	10	30		ACEERN
Cc1ccc([N+](=O)[O-])c(=O)n1CC#N	96553091	573629228	/nfs/dbraw/zinc/62/92/28/573629228.db2.gz	HYUMJDXVUVBHEH-UHFFFAOYSA-N	0	0	193.162	0.589	10	30		ACEERN
CC(C)[C@@H]1CNC(=O)[C@H]1C#N	259532949	573629252	/nfs/dbraw/zinc/62/92/52/573629252.db2.gz	AGCNQOXPXZJHIF-BQBZGAKWSA-N	0	0	152.197	0.528	10	30		ACEERN
CC(C)(C)OC(=O)[C@H](C#N)CCO	75576854	573629288	/nfs/dbraw/zinc/62/92/88/573629288.db2.gz	DZLDNCMOADMPBA-ZETCQYMHSA-N	0	0	185.223	0.850	10	30		ACEERN
COC(=O)N1C=C[C@@H](O)[C@@H](C#N)C1	75575860	573629377	/nfs/dbraw/zinc/62/93/77/573629377.db2.gz	JACYVAOTZRPASS-NKWVEPMBSA-N	0	0	182.179	0.083	10	30		ACEERN
Cc1ncc([C@H](N)CC#N)o1	259533027	573629396	/nfs/dbraw/zinc/62/93/96/573629396.db2.gz	AHUKFMZIYNGWKK-ZCFIWIBFSA-N	0	0	151.169	0.897	10	30		ACEERN
C#CCN(CC)c1cncc(CO)n1	130630289	573629415	/nfs/dbraw/zinc/62/94/15/573629415.db2.gz	CFQGIPUFMDYGBM-UHFFFAOYSA-N	0	0	191.234	0.428	10	30		ACEERN
C#CCN(C)C(=O)Cc1cccnc1	130640416	573629507	/nfs/dbraw/zinc/62/95/07/573629507.db2.gz	AUWXSNIMROXGAS-UHFFFAOYSA-N	0	0	188.230	0.716	10	30		ACEERN
C=C1C(=O)[C@@]2(C)O[C@@]2(C)[C@@H]1CO	238459152	573632134	/nfs/dbraw/zinc/63/21/34/573632134.db2.gz	TXWZPCBJGVQEFR-BWVDBABLSA-N	0	0	168.192	0.281	10	30		ACEERN
C=C1C(=O)O[C@H]2CCC(=O)[C@]12C	238460049	573632249	/nfs/dbraw/zinc/63/22/49/573632249.db2.gz	FZQOWMJNCXNMGH-CBAPKCEASA-N	0	0	166.176	0.837	10	30		ACEERN
O=C[C@@H](O)Cc1nccs1	86826887	573632311	/nfs/dbraw/zinc/63/23/11/573632311.db2.gz	RESNXIOAJUSLFB-YFKPBYRVSA-N	0	0	157.194	0.245	10	30		ACEERN
C/C=C\[C@@H](C)[C@H](O)C#CC(=O)OC	393544221	573632324	/nfs/dbraw/zinc/63/23/24/573632324.db2.gz	CYLOEHSLPLKPGB-UVSMVFJQSA-N	0	0	182.219	0.736	10	30		ACEERN
N#CCCCOC(=O)c1cnns1	393544869	573632578	/nfs/dbraw/zinc/63/25/78/573632578.db2.gz	GSMVIBDUAVUDRW-UHFFFAOYSA-N	0	0	197.219	0.999	10	30		ACEERN
CN[C@@H](C=O)c1cccnc1	259134087	573632646	/nfs/dbraw/zinc/63/26/46/573632646.db2.gz	BSMOSGADBXTHDT-QMMMGPOBSA-N	0	0	150.181	0.541	10	30		ACEERN
C#CC[C@H](NN)c1cc(C)nn1CC	126695152	573632669	/nfs/dbraw/zinc/63/26/69/573632669.db2.gz	JSNCUQIZJCDNJS-VIFPVBQESA-N	0	0	192.266	0.739	10	30		ACEERN
C=C[C@@]1(C)O[C@@H]1CO	223211413	573632692	/nfs/dbraw/zinc/63/26/92/573632692.db2.gz	IQUCEYDYYREXHI-PHDIDXHHSA-N	0	0	114.144	0.322	10	30		ACEERN
C[C@H](C#N)CN(C)c1nccnc1N	223216855	573637975	/nfs/dbraw/zinc/63/79/75/573637975.db2.gz	DBBGCZZYHGFHMT-SSDOTTSWSA-N	0	0	191.238	0.655	10	30		ACEERN
C=CC[C@@H]([NH3+])C(=O)NC[C@@H]1CCCO1	126705106	573637990	/nfs/dbraw/zinc/63/79/90/573637990.db2.gz	BNKIRQWEOORTSM-DTWKUNHWSA-N	0	0	198.266	0.185	10	30		ACEERN
C=C[C@@]1(C)O[C@H]1CO	223211305	573638140	/nfs/dbraw/zinc/63/81/40/573638140.db2.gz	IQUCEYDYYREXHI-NTSWFWBYSA-N	0	0	114.144	0.322	10	30		ACEERN
C#CCONC(=O)CCCS	393586168	573638151	/nfs/dbraw/zinc/63/81/51/573638151.db2.gz	AHAQDQVFVCUUAS-UHFFFAOYSA-N	0	0	173.237	0.377	10	30		ACEERN
CCc1nccnc1NCC#CCO	717517162	573638158	/nfs/dbraw/zinc/63/81/58/573638158.db2.gz	FHJYNPKURGCZLV-UHFFFAOYSA-N	0	0	191.234	0.447	10	30		ACEERN
Cc1c[nH+]ccc1NCC#CC(=O)[O-]	717654178	573638208	/nfs/dbraw/zinc/63/82/08/573638208.db2.gz	SIKKKSLMXOKUIA-UHFFFAOYSA-N	0	0	190.202	0.312	10	30		ACEERN
NC(N)=NC(=O)c1ccccc1F	96746286	573638376	/nfs/dbraw/zinc/63/83/76/573638376.db2.gz	SUMAXZGZDNDNRQ-UHFFFAOYSA-N	0	0	181.170	0.239	10	30		ACEERN
COc1ccccc1C(=O)N=C(N)N	96746292	573638384	/nfs/dbraw/zinc/63/83/84/573638384.db2.gz	UPNHQXOLFXIVMZ-UHFFFAOYSA-N	0	0	193.206	0.109	10	30		ACEERN
NC(=[NH2+])NC([O-])=Cc1ccc(F)cc1	96746302	573638498	/nfs/dbraw/zinc/63/84/98/573638498.db2.gz	RGHROKNFPYWJOA-UHFFFAOYSA-N	0	0	195.197	0.168	10	30		ACEERN
O[C@@H](CS)CCC[C@@H](O)CS	238690306	573638578	/nfs/dbraw/zinc/63/85/78/573638578.db2.gz	ZQCXWEXGVSFSNI-RNFRBKRXSA-N	0	0	196.337	0.738	10	30		ACEERN
N#CCc1[nH]c(=O)nc2ccccc12	78137471	573638585	/nfs/dbraw/zinc/63/85/85/573638585.db2.gz	ZNLQFDUHECNORI-UHFFFAOYSA-N	0	0	185.186	0.989	10	30		ACEERN
C[C@@H](C#N)c1ccnc(=O)[nH]1	82408700	573638631	/nfs/dbraw/zinc/63/86/31/573638631.db2.gz	DKVFQSLYLFTUFM-YFKPBYRVSA-N	0	0	149.153	0.397	10	30		ACEERN
C[C@@H](C#N)[C@H]1NCCc2c1cnn2C	259538922	573638652	/nfs/dbraw/zinc/63/86/52/573638652.db2.gz	CIHUGRZHZBBIRJ-OIBJUYFYSA-N	0	0	190.250	0.767	10	30		ACEERN
COCCNc1ccc(N)c(C#N)n1	234662612	573638698	/nfs/dbraw/zinc/63/86/98/573638698.db2.gz	ADFSPYXAROHMND-UHFFFAOYSA-N	0	0	192.222	0.594	10	30		ACEERN
N/C(=N/O)[C@@H]1COc2ccccc2C1	83791359	573638902	/nfs/dbraw/zinc/63/89/02/573638902.db2.gz	XWHILZPVJQBNRZ-QMMMGPOBSA-N	0	0	192.218	0.984	10	30		ACEERN
NC(N)=NC(=O)c1cc(F)ccc1F	96746394	573639015	/nfs/dbraw/zinc/63/90/15/573639015.db2.gz	GSXUIROHGRAKLI-UHFFFAOYSA-N	0	0	199.160	0.378	10	30		ACEERN
C[C@]1(O)C[C@H]2C[C@@]2(C=O)C1	238461890	573639043	/nfs/dbraw/zinc/63/90/43/573639043.db2.gz	RBQTXRHLMQOJEX-FXQIFTODSA-N	0	0	140.182	0.736	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)C[C@H](C)O	393545572	573639097	/nfs/dbraw/zinc/63/90/97/573639097.db2.gz	DZZCCYYKFJRXIH-YUMQZZPRSA-N	0	0	186.255	0.631	10	30		ACEERN
C[C@@](O)(C#CCO)c1cccs1	238461631	573639112	/nfs/dbraw/zinc/63/91/12/573639112.db2.gz	RLVQZZIKZDAECQ-SECBINFHSA-N	0	0	182.244	0.951	10	30		ACEERN
CC(C)CC(=O)C#CN1CCOCC1	259146969	573639141	/nfs/dbraw/zinc/63/91/41/573639141.db2.gz	KDMXWIBPPXUOGL-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C[C@@](O)(C#CCO)C#C[Si](C)(C)C	238461562	573639244	/nfs/dbraw/zinc/63/92/44/573639244.db2.gz	PFYKOLKDNQTCMS-SNVBAGLBSA-N	0	0	196.322	0.614	10	30		ACEERN
C#Cc1cc(CO)nc(OC)c1	238461412	573639262	/nfs/dbraw/zinc/63/92/62/573639262.db2.gz	HNEAJXFKOKJFON-UHFFFAOYSA-N	0	0	163.176	0.564	10	30		ACEERN
NC(N)=NC(=O)c1ccc(F)cc1	96746288	573639282	/nfs/dbraw/zinc/63/92/82/573639282.db2.gz	RJIZXNPKKLVWNP-UHFFFAOYSA-N	0	0	181.170	0.239	10	30		ACEERN
Cc1n[nH]c(CC[NH2+][C@H](C)CC#N)n1	308652712	573639322	/nfs/dbraw/zinc/63/93/22/573639322.db2.gz	LVWQBSRJJJJBNM-SSDOTTSWSA-N	0	0	193.254	0.547	10	30		ACEERN
C[C@@H]1C(=O)N/C(=N/O)[C@H]1C	238458188	573655667	/nfs/dbraw/zinc/65/56/67/573655667.db2.gz	WBIIMJXMNKELBN-IMJSIDKUSA-N	0	0	142.158	0.176	10	30		ACEERN
C=C1[C@H](O)CC[C@](C)(C=O)[C@@H]1C=O	238466761	573655763	/nfs/dbraw/zinc/65/57/63/573655763.db2.gz	ZEVCNSOKVVVMML-OPRDCNLKSA-N	0	0	182.219	0.718	10	30		ACEERN
CCCN1C(=O)CCCN1CCC=O	257841436	573655879	/nfs/dbraw/zinc/65/58/79/573655879.db2.gz	KBTGSYZUILKTFG-UHFFFAOYSA-N	0	0	198.266	0.825	10	30		ACEERN
C=C(C)C[C@H](CO)[C@H](C)O	238458041	573655891	/nfs/dbraw/zinc/65/58/91/573655891.db2.gz	DZVQUYAADBYLBY-JGVFFNPUSA-N	0	0	144.214	0.942	10	30		ACEERN
N#Cc1nonc1CN1CCCCC1	259542189	573656003	/nfs/dbraw/zinc/65/60/03/573656003.db2.gz	CPOIROKHSHUFRU-UHFFFAOYSA-N	0	0	192.222	0.927	10	30		ACEERN
C[C@H](O)CNc1ccc(N)c(C#N)n1	235523526	573656119	/nfs/dbraw/zinc/65/61/19/573656119.db2.gz	SHGDGNNHCCQGHV-LURJTMIESA-N	0	0	192.222	0.328	10	30		ACEERN
COC(=O)Cc1cc(C#N)c(C)cn1	307112040	573656322	/nfs/dbraw/zinc/65/63/22/573656322.db2.gz	LWTMLSZVUMCYOU-UHFFFAOYSA-N	0	0	190.202	0.977	10	30		ACEERN
N#Cc1cc(N)c(=O)n2cc[nH]c12	259542723	573656347	/nfs/dbraw/zinc/65/63/47/573656347.db2.gz	GMGCGJYMAHNRDB-UHFFFAOYSA-N	0	0	174.163	0.081	10	30		ACEERN
N#CC(=O)NCc1ccco1	258845918	573656496	/nfs/dbraw/zinc/65/64/96/573656496.db2.gz	XEFWNTHGXAJKIE-UHFFFAOYSA-N	0	0	150.137	0.419	10	30		ACEERN
C[C@H]1C[C@H]1c1nnc(CC#N)[nH]1	83811099	573656533	/nfs/dbraw/zinc/65/65/33/573656533.db2.gz	IZMZMWXIXXWIQA-NTSWFWBYSA-N	0	0	162.196	0.994	10	30		ACEERN
N#Cc1ccc(N)cc1NN	307118675	573656771	/nfs/dbraw/zinc/65/67/71/573656771.db2.gz	XIITVUBCKGEIJI-UHFFFAOYSA-N	0	0	148.169	0.426	10	30		ACEERN
C=CC[C@@]1(C)CNC(=O)NC1=O	238470975	573656926	/nfs/dbraw/zinc/65/69/26/573656926.db2.gz	QVFFFYBKEISCBM-QMMMGPOBSA-N	0	0	168.196	0.408	10	30		ACEERN
C[C@@H]1C[C@H]1c1nnc(CC#N)[nH]1	83811098	573656964	/nfs/dbraw/zinc/65/69/64/573656964.db2.gz	IZMZMWXIXXWIQA-PHDIDXHHSA-N	0	0	162.196	0.994	10	30		ACEERN
CC(C)N(C)C(=O)C1(C#N)COC1	258863265	573664276	/nfs/dbraw/zinc/66/42/76/573664276.db2.gz	VRZRMNQGUYGQIL-UHFFFAOYSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@]1(C2CCC2)CC(=O)N(CC=O)N1	257844444	573663642	/nfs/dbraw/zinc/66/36/42/573663642.db2.gz	NFIZVGCAYKVFLH-JTQLQIEISA-N	0	0	196.250	0.481	10	30		ACEERN
COCCN/C(=N\C#N)SC	83823936	573663695	/nfs/dbraw/zinc/66/36/95/573663695.db2.gz	NDBGPMYRROOVRQ-UHFFFAOYSA-N	0	0	173.241	0.422	10	30		ACEERN
N#CCNCc1cc[nH]c1	258862880	573663759	/nfs/dbraw/zinc/66/37/59/573663759.db2.gz	SZOAJBJDRGQSBU-UHFFFAOYSA-N	0	0	135.170	0.628	10	30		ACEERN
C[C@H](N[C@H](C)[C@@H](C)C#N)C(=O)N(C)C	308665791	573663901	/nfs/dbraw/zinc/66/39/01/573663901.db2.gz	SKVIXTDTYPNPFW-YIZRAAEISA-N	0	0	197.282	0.601	10	30		ACEERN
C[C@H]1C[C@H]2CC(=O)C=CN2CO1	238474964	573664166	/nfs/dbraw/zinc/66/41/66/573664166.db2.gz	LBYKCZKCAMWORF-YUMQZZPRSA-N	0	0	167.208	0.910	10	30		ACEERN
C#C[C@@](O)(Cc1ccccc1)[C@@H](C)O	238475363	573664190	/nfs/dbraw/zinc/66/41/90/573664190.db2.gz	HOSGXRGUXJUNDZ-ZYHUDNBSSA-N	0	0	190.242	0.974	10	30		ACEERN
C=CCNc1cc(N(C)C#N)ncn1	258854838	573668590	/nfs/dbraw/zinc/66/85/90/573668590.db2.gz	ZGYNARDCAFFLDX-UHFFFAOYSA-N	0	0	189.222	0.992	10	30		ACEERN
Cc1ccc(CNCC=O)o1	258859323	573668729	/nfs/dbraw/zinc/66/87/29/573668729.db2.gz	JTYNEQMHFISOLT-UHFFFAOYSA-N	0	0	153.181	0.877	10	30		ACEERN
C#C[C@H]1C[C@@]1(C)CO	144605907	573668869	/nfs/dbraw/zinc/66/88/69/573668869.db2.gz	HZNNFZRPDXEHSP-BQBZGAKWSA-N	0	0	110.156	0.638	10	30		ACEERN
CC[C@H](C)NC(=O)C#N	258856698	573668921	/nfs/dbraw/zinc/66/89/21/573668921.db2.gz	YFPMCKWFZVKDKI-YFKPBYRVSA-N	0	0	126.159	0.425	10	30		ACEERN
C[C@H]1CCC(=O)N[C@@]1(C)C#N	238475266	573668954	/nfs/dbraw/zinc/66/89/54/573668954.db2.gz	SVBKYYJKJBNJNK-XPUUQOCRSA-N	0	0	152.197	0.815	10	30		ACEERN
C[C@H]1C[C@H](NCCCCC#N)C(=O)O1	308661734	573669118	/nfs/dbraw/zinc/66/91/18/573669118.db2.gz	QGMIVHAJJFNZOW-IUCAKERBSA-N	0	0	196.250	0.974	10	30		ACEERN
COc1nc2c(s1)[C@@H](C#N)CNC2	259546278	573669124	/nfs/dbraw/zinc/66/91/24/573669124.db2.gz	CXVVSRVUQAOCDY-YFKPBYRVSA-N	0	0	195.247	0.862	10	30		ACEERN
CC1(C)CCC[C@H]1N/C(N)=[NH+]/O	86879177	573669211	/nfs/dbraw/zinc/66/92/11/573669211.db2.gz	WSNBZLAZRBPGMV-ZCFIWIBFSA-N	0	0	171.244	0.859	10	30		ACEERN
Cc1ncc(CCO)c(/C=N/O)c1O	238469852	573679291	/nfs/dbraw/zinc/67/92/91/573679291.db2.gz	RHNMGGYMGNFCOP-VZUCSPMQSA-N	0	0	196.206	0.439	10	30		ACEERN
N#CCc1ccc(=O)n2c1NCCC2	259550858	573679364	/nfs/dbraw/zinc/67/93/64/573679364.db2.gz	CXYUZTITIBNPBL-UHFFFAOYSA-N	0	0	189.218	0.730	10	30		ACEERN
C=C[C@H](CO)Nc1ccn(C)c(=O)c1	717529157	573679483	/nfs/dbraw/zinc/67/94/83/573679483.db2.gz	RIKGXJOZTHORCI-MRVPVSSYSA-N	0	0	194.234	0.344	10	30		ACEERN
Cc1c(-c2nonc2C#N)cnn1C	259550990	573679561	/nfs/dbraw/zinc/67/95/61/573679561.db2.gz	DBKJNTXGRCJZAL-UHFFFAOYSA-N	0	0	189.178	0.650	10	30		ACEERN
C[C@H](CC=O)N1C(=O)CCC1=O	238469193	573679568	/nfs/dbraw/zinc/67/95/68/573679568.db2.gz	UVVBRAGJWPGAEL-ZCFIWIBFSA-N	0	0	169.180	0.113	10	30		ACEERN
O=C[C@H]1NCCc2c(O)ccc(F)c21	75707058	573679570	/nfs/dbraw/zinc/67/95/70/573679570.db2.gz	QWONPFUKTGGOHH-MRVPVSSYSA-N	0	0	195.193	0.917	10	30		ACEERN
CC[N@@H+]1CCC[C@H]1CC#CC(=O)[O-]	258090488	573679688	/nfs/dbraw/zinc/67/96/88/573679688.db2.gz	GKOPOMBIWOAKMT-SECBINFHSA-N	0	0	181.235	0.949	10	30		ACEERN
CC[C@H](C#N)N1C(=O)N[C@H](C)C1=O	259548980	573679689	/nfs/dbraw/zinc/67/96/89/573679689.db2.gz	CVMXJPLLTHLQOG-PHDIDXHHSA-N	0	0	181.195	0.229	10	30		ACEERN
C[C@H](CC=O)[C@H]1C=CC(=O)O1	238469814	573679690	/nfs/dbraw/zinc/67/96/90/573679690.db2.gz	JPVLIXIHRFBQQD-RNFRBKRXSA-N	0	0	154.165	0.693	10	30		ACEERN
N#Cc1cc(-c2cc[nH]n2)no1	259548430	573679697	/nfs/dbraw/zinc/67/96/97/573679697.db2.gz	VWPDEFKABRXUAO-UHFFFAOYSA-N	0	0	160.136	0.936	10	30		ACEERN
CCCN(CC#N)CCn1cncn1	308413106	573679742	/nfs/dbraw/zinc/67/97/42/573679742.db2.gz	IMXJHEZPQZJNFM-UHFFFAOYSA-N	0	0	193.254	0.514	10	30		ACEERN
N#CCc1nonc1CN1CCCC1	259548668	573679755	/nfs/dbraw/zinc/67/97/55/573679755.db2.gz	DEYMHADMWOKXJE-UHFFFAOYSA-N	0	0	192.222	0.731	10	30		ACEERN
O=CCN1CCc2cnccc21	258079574	573679758	/nfs/dbraw/zinc/67/97/58/573679758.db2.gz	IDPRIZSLGHVCQB-UHFFFAOYSA-N	0	0	162.192	0.643	10	30		ACEERN
C#CCN(C)Cc1ccc(C[NH3+])cn1	130833917	573679813	/nfs/dbraw/zinc/67/98/13/573679813.db2.gz	ZUDUJDRCWCYYPU-UHFFFAOYSA-N	0	0	189.262	0.605	10	30		ACEERN
N#CCCNC(=O)c1ncco1	259550840	573679832	/nfs/dbraw/zinc/67/98/32/573679832.db2.gz	AZLRUPXFRBCBRC-UHFFFAOYSA-N	0	0	165.152	0.318	10	30		ACEERN
CC[C@H](C#N)N1C(=O)N[C@@H](C)C1=O	259548978	573679937	/nfs/dbraw/zinc/67/99/37/573679937.db2.gz	CVMXJPLLTHLQOG-NTSWFWBYSA-N	0	0	181.195	0.229	10	30		ACEERN
C[C@H](CC=O)OCCCO	238469329	573680000	/nfs/dbraw/zinc/68/00/00/573680000.db2.gz	PGLDYQNRAJRAFU-SSDOTTSWSA-N	0	0	146.186	0.363	10	30		ACEERN
C[C@@H]1Cc2c(nc(N)c(C#N)c2N)O1	145727327	573682235	/nfs/dbraw/zinc/68/22/35/573682235.db2.gz	CGWOHQKHEKWVDT-SCSAIBSYSA-N	0	0	190.206	0.441	10	30		ACEERN
C=C[C@]1(C)OC[C@H]([C@@H](C)O)O1	238468747	573682346	/nfs/dbraw/zinc/68/23/46/573682346.db2.gz	RJOFHXITDUNXIE-BWZBUEFSSA-N	0	0	158.197	0.685	10	30		ACEERN
C=CC[C@@H]1OC(=O)N[C@@H]1[C@@H](C)O	238469966	573682357	/nfs/dbraw/zinc/68/23/57/573682357.db2.gz	PRQAIRJFHXGTEJ-DSYKOEDSSA-N	0	0	171.196	0.420	10	30		ACEERN
C[C@H]1NC(=O)[C@@]1(C)CCC=O	238469141	573682370	/nfs/dbraw/zinc/68/23/70/573682370.db2.gz	DNTDVKURUFOLDN-SVRRBLITSA-N	0	0	155.197	0.490	10	30		ACEERN
CC(C)CN1CCN(CCC=O)C1=O	214945737	573682426	/nfs/dbraw/zinc/68/24/26/573682426.db2.gz	NLBMZDHVDLMCTC-UHFFFAOYSA-N	0	0	198.266	0.969	10	30		ACEERN
COCCCN1C[C@H](C#N)COC1=O	259155779	573682496	/nfs/dbraw/zinc/68/24/96/573682496.db2.gz	BZEXFZNQVFFVLN-QMMMGPOBSA-N	0	0	198.222	0.615	10	30		ACEERN
N#Cc1cnn(-c2ncncc2N)c1	306304804	573682786	/nfs/dbraw/zinc/68/27/86/573682786.db2.gz	CIVNBBGWINCZPK-UHFFFAOYSA-N	0	0	186.178	0.116	10	30		ACEERN
C=C(CO)[C@@H]1CCOC1	258092581	573682803	/nfs/dbraw/zinc/68/28/03/573682803.db2.gz	GNOWXPGTNSYRIS-SSDOTTSWSA-N	0	0	128.171	0.571	10	30		ACEERN
NN=C1[C@H](O)c2ccccc2N1O	393548568	573686151	/nfs/dbraw/zinc/68/61/51/573686151.db2.gz	LUYITTSGFPOTEH-SSDOTTSWSA-N	0	0	179.179	0.201	10	30		ACEERN
C=C[C@H](O)[C@@](C)(O)c1ccncc1	238470102	573686152	/nfs/dbraw/zinc/68/61/52/573686152.db2.gz	CQYGZUWLJXPUAI-UWVGGRQHSA-N	0	0	179.219	0.836	10	30		ACEERN
C#C[C@H](N[C@H](C)CC#N)[C@H]1CCOC1	308671019	573686198	/nfs/dbraw/zinc/68/61/98/573686198.db2.gz	VCLABMPQEUHRQK-VWYCJHECSA-N	0	0	192.262	0.916	10	30		ACEERN
C[C@H](S)CCC(=O)NC(N)=O	238470111	573686271	/nfs/dbraw/zinc/68/62/71/573686271.db2.gz	AQKPERXMCKNORZ-BYPYZUCNSA-N	0	0	176.241	0.280	10	30		ACEERN
Cn1nccc1-c1nc(C#N)c(N)o1	85017051	573686819	/nfs/dbraw/zinc/68/68/19/573686819.db2.gz	JEHXTSBWSPSIFA-UHFFFAOYSA-N	0	0	189.178	0.529	10	30		ACEERN
CC(=NNCCO)[C@H]1CC1(C)C	393547760	573686350	/nfs/dbraw/zinc/68/63/50/573686350.db2.gz	IDUKDHLBOODEBD-MRVPVSSYSA-N	0	0	170.256	0.990	10	30		ACEERN
O=C[C@@H]1CCO[C@@]2(CCOC2)C1	86909519	573686366	/nfs/dbraw/zinc/68/63/66/573686366.db2.gz	PLLJUXKITHTWST-BDAKNGLRSA-N	0	0	170.208	0.771	10	30		ACEERN
CC(C)[C@@H](NCC1(C#N)CC1)C(N)=O	308673405	573686378	/nfs/dbraw/zinc/68/63/78/573686378.db2.gz	VPHTZKZFMLWVLU-MRVPVSSYSA-N	0	0	195.266	0.390	10	30		ACEERN
CONCC1(CC#N)CC1	83854481	573686425	/nfs/dbraw/zinc/68/64/25/573686425.db2.gz	UHZRTIQEGQNWGN-UHFFFAOYSA-N	0	0	140.186	0.831	10	30		ACEERN
CCn1nc(NC2CC2)c(C#N)c1N	227323000	573686454	/nfs/dbraw/zinc/68/64/54/573686454.db2.gz	HWUMWDSNPHDWKZ-UHFFFAOYSA-N	0	0	191.238	0.931	10	30		ACEERN
O=C[C@H](O)[C@H]1CCOC2(CCC2)C1	86908380	573686688	/nfs/dbraw/zinc/68/66/88/573686688.db2.gz	FNKBXBSYPVNOKB-IUCAKERBSA-N	0	0	184.235	0.896	10	30		ACEERN
C[C@H](O)C#C[C@H](C)OCCC#N	238478601	573686788	/nfs/dbraw/zinc/68/67/88/573686788.db2.gz	MNLVWYCZQHJXIP-IUCAKERBSA-N	0	0	167.208	0.689	10	30		ACEERN
CC(C)[C@H](NCC1(C#N)CC1)C(N)=O	308673406	573686809	/nfs/dbraw/zinc/68/68/09/573686809.db2.gz	VPHTZKZFMLWVLU-QMMMGPOBSA-N	0	0	195.266	0.390	10	30		ACEERN
NN=C1[C@@H](O)c2ccccc2N1O	393548569	573686815	/nfs/dbraw/zinc/68/68/15/573686815.db2.gz	LUYITTSGFPOTEH-ZETCQYMHSA-N	0	0	179.179	0.201	10	30		ACEERN
CC[NH+]1CCC(C#CC(=O)[O-])CC1	258088030	573696900	/nfs/dbraw/zinc/69/69/00/573696900.db2.gz	GGOMNLMSWZUGMX-UHFFFAOYSA-N	0	0	181.235	0.806	10	30		ACEERN
N#CCNCCC1CC1	83894740	573696903	/nfs/dbraw/zinc/69/69/03/573696903.db2.gz	MTLDDTKXLACGHV-UHFFFAOYSA-N	0	0	124.187	0.900	10	30		ACEERN
Cc1cn(C[C@@H](C)C#N)c(=O)[nH]c1=O	83892823	573696961	/nfs/dbraw/zinc/69/69/61/573696961.db2.gz	UTALOULANNBFPY-LURJTMIESA-N	0	0	193.206	0.005	10	30		ACEERN
C#CCCCNc1nnns1	237999920	573696985	/nfs/dbraw/zinc/69/69/85/573696985.db2.gz	RKIFLLAPRRCTMM-UHFFFAOYSA-N	0	0	168.225	0.758	10	30		ACEERN
C=C([C@H](O)CO)[Si](C)(C)C	197472312	573697003	/nfs/dbraw/zinc/69/70/03/573697003.db2.gz	NGTKTSIXHDEKFX-SSDOTTSWSA-N	0	0	160.289	0.773	10	30		ACEERN
C#C[C@@H](O)[C@@H]1CCCCO1	122106234	573697023	/nfs/dbraw/zinc/69/70/23/573697023.db2.gz	NXCDSUDKPFWQHR-SFYZADRCSA-N	0	0	140.182	0.550	10	30		ACEERN
C/C=C/C(=O)S[C@@H]1CC(=O)N1	237994782	573697160	/nfs/dbraw/zinc/69/71/60/573697160.db2.gz	MQDHFYBMWJFPSI-YRFDSLTASA-N	0	0	171.221	0.668	10	30		ACEERN
C=CCCN(CO)C(=O)OCC	39139140	573697269	/nfs/dbraw/zinc/69/72/69/573697269.db2.gz	NDMNJMRNMCISLA-UHFFFAOYSA-N	0	0	173.212	0.971	10	30		ACEERN
[NH2+]=C(NO)NCCC1CC1	83912578	573697295	/nfs/dbraw/zinc/69/72/95/573697295.db2.gz	MDCVVRZHWAPJFR-UHFFFAOYSA-N	0	0	143.190	0.080	10	30		ACEERN
N#Cc1cnc(NC/C=C/CO)cn1	717539602	573697315	/nfs/dbraw/zinc/69/73/15/573697315.db2.gz	QPFFWBBSKMMWEZ-OWOJBTEDSA-N	0	0	190.206	0.309	10	30		ACEERN
C=CCN1C(=S)N[C@@H](C)N[C@H]1C	238480969	573697437	/nfs/dbraw/zinc/69/74/37/573697437.db2.gz	XENNYNCNVYUMPI-NKWVEPMBSA-N	0	0	185.296	0.644	10	30		ACEERN
C[C@H]([NH3+])c1cc(C#N)c(O)cc1[O-]	258086393	573697829	/nfs/dbraw/zinc/69/78/29/573697829.db2.gz	WFFDSYGZVQPNQK-YFKPBYRVSA-N	0	0	178.191	0.989	10	30		ACEERN
CC(C)C#CC#CCO	197476954	573697892	/nfs/dbraw/zinc/69/78/92/573697892.db2.gz	GCSSOVQDUYHCPB-UHFFFAOYSA-N	0	0	122.167	0.642	10	30		ACEERN
Cc1nc(C#N)c2n1CCNC2	238483097	573697961	/nfs/dbraw/zinc/69/79/61/573697961.db2.gz	XHCGQIOTFRVEMW-UHFFFAOYSA-N	0	0	162.196	0.166	10	30		ACEERN
C#CC[C@H](O)C1(O)CCCC1	236508307	573698011	/nfs/dbraw/zinc/69/80/11/573698011.db2.gz	YHUGVJHEFSNSIJ-QMMMGPOBSA-N	0	0	154.209	0.676	10	30		ACEERN
COC(=O)N=C(NC#N)SC	39139411	573698122	/nfs/dbraw/zinc/69/81/22/573698122.db2.gz	PPNIQRMHOBRZME-UHFFFAOYSA-N	0	0	173.197	0.542	10	30		ACEERN
C#CC[N@@H+](C)[C@H](C)CC(=O)OCC	308425163	573698310	/nfs/dbraw/zinc/69/83/10/573698310.db2.gz	QSIWUHPOVMSKKZ-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCN(C)S(=O)(=O)CC(C)C	130755060	573698326	/nfs/dbraw/zinc/69/83/26/573698326.db2.gz	IBCASYUURJCHHU-UHFFFAOYSA-N	0	0	189.280	0.537	10	30		ACEERN
C#CCN(CC#C)C(=S)NCCC	308425548	573698482	/nfs/dbraw/zinc/69/84/82/573698482.db2.gz	RAMCZRWKQWKBAZ-UHFFFAOYSA-N	0	0	194.303	0.839	10	30		ACEERN
Cc1cc(C#N)ccc1[C@H]([NH3+])C(=O)[O-]	238482957	573698492	/nfs/dbraw/zinc/69/84/92/573698492.db2.gz	FPSRSKIMKNRDMN-VIFPVBQESA-N	0	0	190.202	0.951	10	30		ACEERN
C[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=O	238482973	573698600	/nfs/dbraw/zinc/69/86/00/573698600.db2.gz	FZKVKAYIRPLCDJ-XAMCCFCMSA-N	0	0	160.213	0.199	10	30		ACEERN
N#C[C@H](CO)C(F)(F)F	236499453	573698684	/nfs/dbraw/zinc/69/86/84/573698684.db2.gz	KZGBUCZHXSFRJB-GSVOUGTGSA-N	0	0	139.076	0.681	10	30		ACEERN
C#CCC[C@@H](O)CCCO	236495359	573698779	/nfs/dbraw/zinc/69/87/79/573698779.db2.gz	TWISWWLFORUCLW-MRVPVSSYSA-N	0	0	142.198	0.533	10	30		ACEERN
N#Cc1cnc(NC/C=C\CO)cn1	717539603	573699005	/nfs/dbraw/zinc/69/90/05/573699005.db2.gz	QPFFWBBSKMMWEZ-UPHRSURJSA-N	0	0	190.206	0.309	10	30		ACEERN
C#CCC(=O)CCCO	236481295	573699028	/nfs/dbraw/zinc/69/90/28/573699028.db2.gz	ZMFRPLXGJNIEBJ-UHFFFAOYSA-N	0	0	126.155	0.351	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1occc1C	717539444	573699038	/nfs/dbraw/zinc/69/90/38/573699038.db2.gz	OMDHBWXKUUOZLW-QMMMGPOBSA-N	0	0	195.218	0.865	10	30		ACEERN
C=CC[C@H](CO)N[C@H](C#N)CC	320333999	573699157	/nfs/dbraw/zinc/69/91/57/573699157.db2.gz	ZTVBAOLAHHOYBY-DTWKUNHWSA-N	0	0	168.240	0.815	10	30		ACEERN
C#CC[C@@H](O)CCCO	236495327	573699170	/nfs/dbraw/zinc/69/91/70/573699170.db2.gz	NVINCWPDMOAPDE-SSDOTTSWSA-N	0	0	128.171	0.143	10	30		ACEERN
C[C@H]1CCN[C@H]1C#N	259558818	573706529	/nfs/dbraw/zinc/70/65/29/573706529.db2.gz	IDYAGZGXYDHDBV-WDSKDSINSA-N	0	0	110.160	0.508	10	30		ACEERN
C#CCC[C@H]1COCC[C@H]1O	236528476	573706541	/nfs/dbraw/zinc/70/65/41/573706541.db2.gz	GCVFFKAFEXBPJV-DTWKUNHWSA-N	0	0	154.209	0.797	10	30		ACEERN
CC(C#N)=C1NCCN1C	108263668	573706624	/nfs/dbraw/zinc/70/66/24/573706624.db2.gz	OMQVQWHQJNJXEJ-ZCFIWIBFSA-N	0	0	137.186	0.490	10	30		ACEERN
c1ccc(NC[C@@H]2CO2)nc1	238017716	573706679	/nfs/dbraw/zinc/70/66/79/573706679.db2.gz	PLCHTPVEFSQGDT-SSDOTTSWSA-N	0	0	150.181	0.892	10	30		ACEERN
CC(C#N)=C1NCCN1C	108263665	573706701	/nfs/dbraw/zinc/70/67/01/573706701.db2.gz	OMQVQWHQJNJXEJ-LURJTMIESA-N	0	0	137.186	0.490	10	30		ACEERN
C=C1C=CC(=O)C1=O	238016904	573706793	/nfs/dbraw/zinc/70/67/93/573706793.db2.gz	OCNFRSNNWWYYAW-UHFFFAOYSA-N	0	0	108.096	0.251	10	30		ACEERN
Cc1[nH]c(=O)n(CC#N)c1C	108264006	573706888	/nfs/dbraw/zinc/70/68/88/573706888.db2.gz	STBRQNMWAOPLMU-UHFFFAOYSA-N	0	0	151.169	0.729	10	30		ACEERN
C[C@H](O)C#CCC(C)(C)O	238477397	573707001	/nfs/dbraw/zinc/70/70/01/573707001.db2.gz	KGMYTSVXLILGMJ-ZETCQYMHSA-N	0	0	142.198	0.532	10	30		ACEERN
C=C1C[C@@H]1C(=O)Nc1ccncn1	238013054	573707003	/nfs/dbraw/zinc/70/70/03/573707003.db2.gz	ZMBKFDWNMOHMMP-ZETCQYMHSA-N	0	0	175.191	0.991	10	30		ACEERN
C[C@H]([NH3+])c1c(C#N)cnn1C	75845314	573707007	/nfs/dbraw/zinc/70/70/07/573707007.db2.gz	DOGJMBRVBDBMGX-YFKPBYRVSA-N	0	0	150.185	0.311	10	30		ACEERN
C=C=CC#C[C@H](C)O	238477306	573707008	/nfs/dbraw/zinc/70/70/08/573707008.db2.gz	ZWZGFAZTHJBXQL-ZETCQYMHSA-N	0	0	108.140	0.712	10	30		ACEERN
C[C@@H](O)C(=O)C#Cc1ccccc1	197502252	573707027	/nfs/dbraw/zinc/70/70/27/573707027.db2.gz	JUEMHLGQNOODPD-SECBINFHSA-N	0	0	174.199	0.988	10	30		ACEERN
C1CCN(CC[C@@H]2CO2)OC1	238014739	573707139	/nfs/dbraw/zinc/70/71/39/573707139.db2.gz	UCFRBEMQDFIXSR-MRVPVSSYSA-N	0	0	157.213	0.803	10	30		ACEERN
C#CCN[C@]1(C#N)CS[C@H](C)C1	86937228	573707207	/nfs/dbraw/zinc/70/72/07/573707207.db2.gz	WUTMLIRUQHQALN-RKDXNWHRSA-N	0	0	180.276	0.997	10	30		ACEERN
C#CCON=C(C)[C@H]1COCCO1	393554600	573712320	/nfs/dbraw/zinc/71/23/20/573712320.db2.gz	ZXPUVVOPIPAHDQ-SECBINFHSA-N	0	0	183.207	0.428	10	30		ACEERN
CO[C@H](C)C=NNC(=S)N(C)C	393500719	573711417	/nfs/dbraw/zinc/71/14/17/573711417.db2.gz	SJWNEHJHMIUPIM-ZCFIWIBFSA-N	0	0	189.284	0.443	10	30		ACEERN
N#CC[C@@H]1CO[C@@H]([C@@H]2CCCO2)O1	258889499	573711437	/nfs/dbraw/zinc/71/14/37/573711437.db2.gz	USMLDOZJHJRZBO-HRDYMLBCSA-N	0	0	183.207	0.821	10	30		ACEERN
N#CC[C@@H]1CO[C@H]([C@H]2CCCO2)O1	258889493	573711482	/nfs/dbraw/zinc/71/14/82/573711482.db2.gz	USMLDOZJHJRZBO-HLTSFMKQSA-N	0	0	183.207	0.821	10	30		ACEERN
C=C(C/C=C\C(C)(C)O)[C@H](O)CO	393554517	573711489	/nfs/dbraw/zinc/71/14/89/573711489.db2.gz	JTSRKLQAWBTFMF-XTULLQBASA-N	0	0	186.251	0.613	10	30		ACEERN
C#Cc1cn(C/C=C/C)c(=O)[nH]c1=O	238023083	573711519	/nfs/dbraw/zinc/71/15/19/573711519.db2.gz	SJWYLVRPEFIKMD-HWKANZROSA-N	0	0	190.202	0.094	10	30		ACEERN
N#C[C@](N)(COCC(F)F)C1CC1	130785669	573711593	/nfs/dbraw/zinc/71/15/93/573711593.db2.gz	LNVBFPIWUDFHHE-QMMMGPOBSA-N	0	0	190.193	0.899	10	30		ACEERN
N#Cc1cc(CC[NH3+])cc(F)c1[O-]	258095828	573711763	/nfs/dbraw/zinc/71/17/63/573711763.db2.gz	XEXHRBARUCXUEX-UHFFFAOYSA-N	0	0	180.182	0.904	10	30		ACEERN
CC(C)N1CCN(CC#N)C1=O	108265071	573711868	/nfs/dbraw/zinc/71/18/68/573711868.db2.gz	KPWSYNWXJRBOOB-UHFFFAOYSA-N	0	0	167.212	0.656	10	30		ACEERN
CN[C@@H](C#N)COCC(F)F	130795570	573711953	/nfs/dbraw/zinc/71/19/53/573711953.db2.gz	XZGIRDFPIQYLML-YFKPBYRVSA-N	0	0	164.155	0.380	10	30		ACEERN
C/C=C/C1=CC(=O)[C@H]2O[C@@H]12	197503819	573711981	/nfs/dbraw/zinc/71/19/81/573711981.db2.gz	VUZNBCQDUFOADZ-RIAPOHOLSA-N	0	0	136.150	0.839	10	30		ACEERN
N#Cc1cccn1CC=O	108280604	573714071	/nfs/dbraw/zinc/71/40/71/573714071.db2.gz	GZFGHSNPPCKKNF-UHFFFAOYSA-N	0	0	134.138	0.559	10	30		ACEERN
C=CCC(=O)O[C@@H](C)C(=O)N(C)C	393554422	573714079	/nfs/dbraw/zinc/71/40/79/573714079.db2.gz	ZRNHRBHAURRVNH-ZETCQYMHSA-N	0	0	185.223	0.582	10	30		ACEERN
C=CC[C@H]1COCC[C@@H]1O	236555762	573714117	/nfs/dbraw/zinc/71/41/17/573714117.db2.gz	VZUYWVLMTGVPHB-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
N#CC[C@@H]1CO[C@H]([C@@H]2CCCO2)O1	258889508	573714166	/nfs/dbraw/zinc/71/41/66/573714166.db2.gz	USMLDOZJHJRZBO-VGMNWLOBSA-N	0	0	183.207	0.821	10	30		ACEERN
CC1=C(C)C(=O)[C@H](CO)C1	197507352	573714174	/nfs/dbraw/zinc/71/41/74/573714174.db2.gz	QUXUSAUPOUULTI-ZETCQYMHSA-N	0	0	140.182	0.904	10	30		ACEERN
C[C@H]1OC(C)(C)O[C@@H]1C[C@@H](O)C=O	238493214	573714244	/nfs/dbraw/zinc/71/42/44/573714244.db2.gz	FANBYMPPVSEZHR-BWZBUEFSSA-N	0	0	188.223	0.476	10	30		ACEERN
N#CCc1ccc(CO)c(O)c1	258101994	573714441	/nfs/dbraw/zinc/71/44/41/573714441.db2.gz	XWBCUAGZWMOAHC-UHFFFAOYSA-N	0	0	163.176	0.951	10	30		ACEERN
CC1(C)CN(CC=O)C1	108280221	573714506	/nfs/dbraw/zinc/71/45/06/573714506.db2.gz	GXHPZPYHXADWHO-UHFFFAOYSA-N	0	0	127.187	0.527	10	30		ACEERN
CC#CCOCC#CC(C)=O	238033199	573714599	/nfs/dbraw/zinc/71/45/99/573714599.db2.gz	NXFKLUZKZCQXPQ-UHFFFAOYSA-N	0	0	150.177	0.619	10	30		ACEERN
C#CCCNC(=O)c1cncc(O)c1	69791428	573714622	/nfs/dbraw/zinc/71/46/22/573714622.db2.gz	VZWXOGZLNWZWSJ-UHFFFAOYSA-N	0	0	190.202	0.540	10	30		ACEERN
C#CCC(=O)NC[C@H]1CCCC[C@@H]1O	236556347	573714674	/nfs/dbraw/zinc/71/46/74/573714674.db2.gz	MVBGJSQVOMRZTB-ZJUUUORDSA-N	0	0	195.262	0.677	10	30		ACEERN
C[P@](=O)(CO)CCC#N	238492726	573715540	/nfs/dbraw/zinc/71/55/40/573715540.db2.gz	SDUFFKFAYQDACG-SECBINFHSA-N	0	0	147.114	0.843	10	30		ACEERN
O=CCCC(=O)NC1CC(F)(F)C1	393554959	573714825	/nfs/dbraw/zinc/71/48/25/573714825.db2.gz	OOKSDKXXAXGGLI-UHFFFAOYSA-N	0	0	191.177	0.879	10	30		ACEERN
C=C[C@@H]1C[C@@]1([NH3+])[P@](C)(=O)[O-]	238492112	573714834	/nfs/dbraw/zinc/71/48/34/573714834.db2.gz	KFVLWLJSYYRXLS-PHDIDXHHSA-N	0	0	161.141	0.748	10	30		ACEERN
C=CC[C@@H]1COCC[C@@H]1O	236560998	573714892	/nfs/dbraw/zinc/71/48/92/573714892.db2.gz	VZUYWVLMTGVPHB-SFYZADRCSA-N	0	0	142.198	0.960	10	30		ACEERN
CC(C)[C@@]1(C)CC(=O)N(CC=O)N1C	257855207	573715015	/nfs/dbraw/zinc/71/50/15/573715015.db2.gz	NMNBZKGUUMOJQV-SNVBAGLBSA-N	0	0	198.266	0.679	10	30		ACEERN
C=C(C/C=C\C(C)(C)O)[C@@H](O)CO	393554514	573715047	/nfs/dbraw/zinc/71/50/47/573715047.db2.gz	JTSRKLQAWBTFMF-RNEXMXFGSA-N	0	0	186.251	0.613	10	30		ACEERN
Cc1cnc2nnnn2c1N=[N+]=[N-]	238492354	573715098	/nfs/dbraw/zinc/71/50/98/573715098.db2.gz	JUOGJQFYHRFHPS-UHFFFAOYSA-N	0	0	176.143	0.770	10	30		ACEERN
C#CCCNC(=O)NCCC	69792000	573715147	/nfs/dbraw/zinc/71/51/47/573715147.db2.gz	BLIXAUVCZYRTQZ-UHFFFAOYSA-N	0	0	154.213	0.719	10	30		ACEERN
O=CCCC1(O)CC1	257854299	573715155	/nfs/dbraw/zinc/71/51/55/573715155.db2.gz	BQHSNOYAAIXKBO-UHFFFAOYSA-N	0	0	114.144	0.490	10	30		ACEERN
C[C@@H](C#N)c1nc[nH]n1	108280020	573715200	/nfs/dbraw/zinc/71/52/00/573715200.db2.gz	UICFGIAMKYBVND-BYPYZUCNSA-N	0	0	122.131	0.432	10	30		ACEERN
C[C@H](C#N)c1nc(N)n[nH]1	108280753	573715211	/nfs/dbraw/zinc/71/52/11/573715211.db2.gz	UXQLINNXFKNGQU-GSVOUGTGSA-N	0	0	137.146	0.014	10	30		ACEERN
C=C(C(C)=O)C(C)(C)O	238039542	573715527	/nfs/dbraw/zinc/71/55/27/573715527.db2.gz	WZFUXBHQSHBPBH-UHFFFAOYSA-N	0	0	128.171	0.903	10	30		ACEERN
CC(=O)[C@](C)(C#N)Cc1ncnn1C	83976895	573731172	/nfs/dbraw/zinc/73/11/72/573731172.db2.gz	ZDIYRXUOOOYKHB-VIFPVBQESA-N	0	0	192.222	0.476	10	30		ACEERN
CC(=O)CCn1cc(C#N)cn1	108285087	573731173	/nfs/dbraw/zinc/73/11/73/573731173.db2.gz	AKUNPVZUEDLACA-UHFFFAOYSA-N	0	0	163.180	0.734	10	30		ACEERN
Cn1ncnc1C[C@@]1(C#N)CCOC1	83976881	573731184	/nfs/dbraw/zinc/73/11/84/573731184.db2.gz	VRVAVDKCQIXKNQ-SECBINFHSA-N	0	0	192.222	0.288	10	30		ACEERN
COC(=O)c1cc(/C=N/O)n(C)c1C	686124577	573731257	/nfs/dbraw/zinc/73/12/57/573731257.db2.gz	AGNFOIHLUXASHQ-BJMVGYQFSA-N	0	0	196.206	0.928	10	30		ACEERN
C#C[C@@H](COC)NCc1csnn1	393557974	573731278	/nfs/dbraw/zinc/73/12/78/573731278.db2.gz	SOVYZQRHGGOTDW-ZETCQYMHSA-N	0	0	197.263	0.276	10	30		ACEERN
C#CCN(CC=C)c1cncc(N)n1	308693635	573731311	/nfs/dbraw/zinc/73/13/11/573731311.db2.gz	SFGPZFNRWYOZNV-UHFFFAOYSA-N	0	0	188.234	0.684	10	30		ACEERN
O=C[C@@]12CCCCN1C(=O)CC2	258112060	573731337	/nfs/dbraw/zinc/73/13/37/573731337.db2.gz	YZVPKUKWRGPWMP-VIFPVBQESA-N	0	0	167.208	0.730	10	30		ACEERN
C=C[C@@H](O)C[C@@H](O)/C=C/C	144838033	573731404	/nfs/dbraw/zinc/73/14/04/573731404.db2.gz	DHEIOBWLFVNBNS-UPULXCRASA-N	0	0	142.198	0.860	10	30		ACEERN
N#Cc1c(F)cc(C[NH3+])cc1C(=O)[O-]	306178031	573731447	/nfs/dbraw/zinc/73/14/47/573731447.db2.gz	QLSDYVGXYJPLJJ-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
Cc1cc(=O)[nH]c(CC=O)n1	238487675	573731520	/nfs/dbraw/zinc/73/15/20/573731520.db2.gz	FPZWEUFHBQDQED-UHFFFAOYSA-N	0	0	152.153	0.232	10	30		ACEERN
C=CC[C@@H](O)[C@@H](O)/C=C\C(=O)OC	393557730	573731599	/nfs/dbraw/zinc/73/15/99/573731599.db2.gz	XWEJTKWMGSMFTH-BWNLKHSUSA-N	0	0	186.207	0.014	10	30		ACEERN
C#C[C@H](C)[C@@H](O)CC1(C)OCCO1	223374395	573731703	/nfs/dbraw/zinc/73/17/03/573731703.db2.gz	NLTIJDARBXJQMX-IUCAKERBSA-N	0	0	184.235	0.770	10	30		ACEERN
C=CC[C@@H](NN)c1cnns1	97701954	573731834	/nfs/dbraw/zinc/73/18/34/573731834.db2.gz	YDGPVPOMUKLXSU-RXMQYKEDSA-N	0	0	170.241	0.619	10	30		ACEERN
N#Cc1ccc(C[NH3+])c(C(=O)[O-])c1O	306172561	573731941	/nfs/dbraw/zinc/73/19/41/573731941.db2.gz	DXRWGGXAWHMKME-UHFFFAOYSA-N	0	0	192.174	0.421	10	30		ACEERN
CO[C@H](C)CN1C[C@@H](C#N)CC1=O	224629850	573732040	/nfs/dbraw/zinc/73/20/40/573732040.db2.gz	OSOWMMUGQKXRDC-HTQZYQBOSA-N	0	0	182.223	0.393	10	30		ACEERN
C#C[C@H](C)[C@H](O)CC1(C)OCCO1	223374290	573732057	/nfs/dbraw/zinc/73/20/57/573732057.db2.gz	NLTIJDARBXJQMX-DTWKUNHWSA-N	0	0	184.235	0.770	10	30		ACEERN
Cn1ncnc1CCC#N	83974830	573732134	/nfs/dbraw/zinc/73/21/34/573732134.db2.gz	AMSHSUQVRCCISH-UHFFFAOYSA-N	0	0	136.158	0.271	10	30		ACEERN
CCn1ncnc1CC=O	83992871	573732146	/nfs/dbraw/zinc/73/21/46/573732146.db2.gz	KSDVIZXCXRJYGP-UHFFFAOYSA-N	0	0	139.158	0.039	10	30		ACEERN
C[C@]1(O)CC[C@@H](C=O)C[C@@]1(C)O	238489947	573732175	/nfs/dbraw/zinc/73/21/75/573732175.db2.gz	CXPSFKLEOOPOOM-HRDYMLBCSA-N	0	0	172.224	0.487	10	30		ACEERN
CCn1ncnc1CCC#N	83994526	573732428	/nfs/dbraw/zinc/73/24/28/573732428.db2.gz	LOHQBWVJRYBNDF-UHFFFAOYSA-N	0	0	150.185	0.754	10	30		ACEERN
C#C[C@H](COC)NCc1csnn1	393557973	573732466	/nfs/dbraw/zinc/73/24/66/573732466.db2.gz	SOVYZQRHGGOTDW-SSDOTTSWSA-N	0	0	197.263	0.276	10	30		ACEERN
CC1=CC(=O)[C@@H](C)CS1(=O)=O	238489441	573732549	/nfs/dbraw/zinc/73/25/49/573732549.db2.gz	MQQVKVYSBPMSQX-YFKPBYRVSA-N	0	0	174.221	0.524	10	30		ACEERN
C=CCN[C@@H]1Nc2ccnn2S1	238074460	573739672	/nfs/dbraw/zinc/73/96/72/573739672.db2.gz	IPPRZDNHQOSWSP-SSDOTTSWSA-N	0	0	182.252	0.864	10	30		ACEERN
CC(=O)C1=C[C@@H]2OCO[C@H]2O1	238073411	573739686	/nfs/dbraw/zinc/73/96/86/573739686.db2.gz	GIDLAEYXANXQGG-BQBZGAKWSA-N	0	0	156.137	0.189	10	30		ACEERN
C=CCN(C)C(=O)c1cc(N)n[nH]1	131025623	573739710	/nfs/dbraw/zinc/73/97/10/573739710.db2.gz	DXFTWOXNLPEQPN-UHFFFAOYSA-N	0	0	180.211	0.250	10	30		ACEERN
N#C[C@@H](N)Cc1cnc2ccccn12	259619830	573739038	/nfs/dbraw/zinc/73/90/38/573739038.db2.gz	GRKCXERQOARSRJ-QMMMGPOBSA-N	0	0	186.218	0.728	10	30		ACEERN
CCC[C@H](N[C@@H](C)CC#N)C(N)=O	308426875	573739072	/nfs/dbraw/zinc/73/90/72/573739072.db2.gz	RQQOBKFPEHSZQP-YUMQZZPRSA-N	0	0	183.255	0.532	10	30		ACEERN
CC(=O)C1=C2CCCN2CC[C@H]1CO	238071712	573739139	/nfs/dbraw/zinc/73/91/39/573739139.db2.gz	CSRYNDFGEWMEKG-VIFPVBQESA-N	0	0	195.262	0.938	10	30		ACEERN
C=C(C)C1=C[C@@H](O)CC1=O	238073295	573739147	/nfs/dbraw/zinc/73/91/47/573739147.db2.gz	GHCUMXQAVGSPIR-ZCFIWIBFSA-N	0	0	138.166	0.823	10	30		ACEERN
N#C[C@H](N)Cc1cnc2ccccn12	259619827	573739173	/nfs/dbraw/zinc/73/91/73/573739173.db2.gz	GRKCXERQOARSRJ-MRVPVSSYSA-N	0	0	186.218	0.728	10	30		ACEERN
CC(=O)C1=C[C@H]2OCO[C@@H]2O1	238073770	573739181	/nfs/dbraw/zinc/73/91/81/573739181.db2.gz	GIDLAEYXANXQGG-RNFRBKRXSA-N	0	0	156.137	0.189	10	30		ACEERN
C=C(C)C1=N[C@@](C)(CO)CO1	238073687	573739246	/nfs/dbraw/zinc/73/92/46/573739246.db2.gz	DAZOLGOYJYILJD-QMMMGPOBSA-N	0	0	155.197	0.742	10	30		ACEERN
C=C[C@@H](CO)NC(=O)c1cc(C)no1	717552283	573739270	/nfs/dbraw/zinc/73/92/70/573739270.db2.gz	OWXCKBQXVPNPMT-ZETCQYMHSA-N	0	0	196.206	0.260	10	30		ACEERN
C=CCN(C)C(=O)c1cc(N)cn1C	131025383	573739272	/nfs/dbraw/zinc/73/92/72/573739272.db2.gz	XGYVNVQRHAYOEL-UHFFFAOYSA-N	0	0	193.250	0.865	10	30		ACEERN
CN1CCS[C@@H](C#N)C1	259619759	573739316	/nfs/dbraw/zinc/73/93/16/573739316.db2.gz	FFSLEZFHJHXUMR-LURJTMIESA-N	0	0	142.227	0.557	10	30		ACEERN
CC(=O)O[C@@H]1C[C@@H]2C(=O)C=C[C@H]21	238072082	573739356	/nfs/dbraw/zinc/73/93/56/573739356.db2.gz	OBQQBBCVTIIQLV-BKPPORCPSA-N	0	0	166.176	0.693	10	30		ACEERN
CN(CC(C)(C)O)C(=O)CCC=O	308427522	573739376	/nfs/dbraw/zinc/73/93/76/573739376.db2.gz	RVALFAMGDQTJBG-UHFFFAOYSA-N	0	0	187.239	0.195	10	30		ACEERN
C=CCNC1=CCS(=O)(=O)C1	238071761	573739425	/nfs/dbraw/zinc/73/94/25/573739425.db2.gz	OHARFNYEXVIICL-UHFFFAOYSA-N	0	0	173.237	0.422	10	30		ACEERN
CC(=O)C1=C[C@@H]2C(=O)CCC[C@@H]2N1	238073876	573739440	/nfs/dbraw/zinc/73/94/40/573739440.db2.gz	MUJHAKRZTFRMCZ-YUMQZZPRSA-N	0	0	179.219	0.800	10	30		ACEERN
C[C@H](CC#N)N(C)C(=O)CS	84004917	573739446	/nfs/dbraw/zinc/73/94/46/573739446.db2.gz	MHHHIZRENLZGCF-ZCFIWIBFSA-N	0	0	172.253	0.677	10	30		ACEERN
COC[C@@H](C#N)C(OC)OC	135995381	573739462	/nfs/dbraw/zinc/73/94/62/573739462.db2.gz	ZOGALNPAGNDURI-ZCFIWIBFSA-N	0	0	159.185	0.391	10	30		ACEERN
CC(=O)C1=C[C@H]2COC(=O)N2C1	238073658	573739498	/nfs/dbraw/zinc/73/94/98/573739498.db2.gz	MXNGYKFFKZRCDZ-ZETCQYMHSA-N	0	0	167.164	0.336	10	30		ACEERN
C[C@@H]1CSCCN1C(=O)CS	84005129	573739515	/nfs/dbraw/zinc/73/95/15/573739515.db2.gz	ABCFMVQEFLYHGZ-ZCFIWIBFSA-N	0	0	191.321	0.880	10	30		ACEERN
CC(=O)O[C@@H]1C[C@H](C=O)O[C@@H]1C	238501575	573744406	/nfs/dbraw/zinc/74/44/06/573744406.db2.gz	HKIBCIZQUJOKKL-LPBLVHEISA-N	0	0	172.180	0.294	10	30		ACEERN
C[C@H]1SCC[C@]1(C#N)OCCO	235642430	573744408	/nfs/dbraw/zinc/74/44/08/573744408.db2.gz	VMJJTIGLFKXRCV-HTQZYQBOSA-N	0	0	187.264	0.783	10	30		ACEERN
C=CCNC1=C(C(C)=O)C(=O)SC1	238061264	573744421	/nfs/dbraw/zinc/74/44/21/573744421.db2.gz	SZRUIRDNJBTEPP-UHFFFAOYSA-N	0	0	197.259	0.879	10	30		ACEERN
C=C[C@@H](CO)Nc1ncnc(F)c1N	717547777	573744426	/nfs/dbraw/zinc/74/44/26/573744426.db2.gz	CELVOGBVBAOTGA-YFKPBYRVSA-N	0	0	198.201	0.157	10	30		ACEERN
C=CCN(CC)C(=O)c1n[nH]cc1N	131035807	573744495	/nfs/dbraw/zinc/74/44/95/573744495.db2.gz	LMZBDXCYUQQEHF-UHFFFAOYSA-N	0	0	194.238	0.640	10	30		ACEERN
C=C[C@H](C)[C@H](O)[C@@H]1O[C@@H]1C	238510417	573744508	/nfs/dbraw/zinc/74/45/08/573744508.db2.gz	DEKJZYWBQYXDCR-FKSUSPILSA-N	0	0	142.198	0.957	10	30		ACEERN
C=C[C@H]1CC(=O)[C@@H](C)O1	238501479	573744696	/nfs/dbraw/zinc/74/46/96/573744696.db2.gz	YVRJXEVGJYNOKD-RITPCOANSA-N	0	0	126.155	0.919	10	30		ACEERN
CC(=O)N[C@]1(C)C=CC(=O)C(C)=C1	238061429	573744709	/nfs/dbraw/zinc/74/47/09/573744709.db2.gz	UQIDTDYHFAQGML-SNVBAGLBSA-N	0	0	179.219	0.966	10	30		ACEERN
Cc1cccc(C#N)c1[C@H](N)C[NH3+]	238500425	573744710	/nfs/dbraw/zinc/74/47/10/573744710.db2.gz	UZZDIFLYAFEUJT-SECBINFHSA-N	0	0	175.235	0.825	10	30		ACEERN
Cc1cnn(C)c1C#CC1(O)CC1	642819180	573744721	/nfs/dbraw/zinc/74/47/21/573744721.db2.gz	WTJYMLKSIATBLU-UHFFFAOYSA-N	0	0	175.211	0.523	10	30		ACEERN
Cc1nc2cc(/C(N)=N\O)ccn2n1	107352649	573744780	/nfs/dbraw/zinc/74/47/80/573744780.db2.gz	QJVSZGTVKWAEEU-UHFFFAOYSA-N	0	0	191.194	0.132	10	30		ACEERN
C=C[C@H](CO)Nc1ncnc(F)c1N	717547775	573744785	/nfs/dbraw/zinc/74/47/85/573744785.db2.gz	CELVOGBVBAOTGA-RXMQYKEDSA-N	0	0	198.201	0.157	10	30		ACEERN
CCOC(=O)C(O)=CC=O	108300121	573744909	/nfs/dbraw/zinc/74/49/09/573744909.db2.gz	FERMMRMKIPAFCZ-ONEGZZNKSA-N	0	0	144.126	0.190	10	30		ACEERN
C[C@@]1(O)CCC[C@@H]1C#CCCO	238500968	573744957	/nfs/dbraw/zinc/74/49/57/573744957.db2.gz	BFJFBOPBEZIMOH-VHSXEESVSA-N	0	0	168.236	0.923	10	30		ACEERN
C=C[C@@H](C(=O)OC)n1cc(C#N)cn1	308703123	573744989	/nfs/dbraw/zinc/74/49/89/573744989.db2.gz	VRLMVHUOEADRSN-QMMMGPOBSA-N	0	0	191.190	0.655	10	30		ACEERN
C=C(C)CC(=O)CCO	238075706	573744997	/nfs/dbraw/zinc/74/49/97/573744997.db2.gz	HDMBWLAGZDFJKI-UHFFFAOYSA-N	0	0	128.171	0.904	10	30		ACEERN
C[C@H]1O[C@@H](CCCO)C=CC1=O	238501767	573745024	/nfs/dbraw/zinc/74/50/24/573745024.db2.gz	HYESDLMNGCUWHO-SFYZADRCSA-N	0	0	170.208	0.672	10	30		ACEERN
CC(=O)O[C@@H]1CCCO[C@H]1C=O	238061755	573745912	/nfs/dbraw/zinc/74/59/12/573745912.db2.gz	ACIBCGVCISIFIR-SFYZADRCSA-N	0	0	172.180	0.296	10	30		ACEERN
CC(C)=CC(=O)COC=O	238075752	573745990	/nfs/dbraw/zinc/74/59/90/573745990.db2.gz	JGPJCOWUPPMEGF-UHFFFAOYSA-N	0	0	142.154	0.695	10	30		ACEERN
Nc1ccc(OCC#CCO)cc1	144857809	573746042	/nfs/dbraw/zinc/74/60/42/573746042.db2.gz	CWHKBMPZSIBOOP-UHFFFAOYSA-N	0	0	177.203	0.643	10	30		ACEERN
Cc1ccc2c(c1)N(O)C(=O)[C@H](O)O2	238501851	573746510	/nfs/dbraw/zinc/74/65/10/573746510.db2.gz	BNKAZOWOUSAOFT-SECBINFHSA-N	0	0	195.174	0.428	10	30		ACEERN
C[C@@H](C#N)OCCn1cc(C#N)cn1	308701435	573746559	/nfs/dbraw/zinc/74/65/59/573746559.db2.gz	VDOWHVAHXPSUQN-QMMMGPOBSA-N	0	0	190.206	0.683	10	30		ACEERN
C[C@]12CC(=O)C(=O)[C@@H]1CC[C@@H]2O	238497787	573747786	/nfs/dbraw/zinc/74/77/86/573747786.db2.gz	BWVPABLUNLUBSI-GCHGDONOSA-N	0	0	168.192	0.788	10	30		ACEERN
C=C[C@H](C(=O)OC)n1cc(C#N)cn1	308703121	573747790	/nfs/dbraw/zinc/74/77/90/573747790.db2.gz	VRLMVHUOEADRSN-MRVPVSSYSA-N	0	0	191.190	0.655	10	30		ACEERN
C=C[C@H](O)[C@@H](C)C(=O)N(C)OC	214835210	573748132	/nfs/dbraw/zinc/74/81/32/573748132.db2.gz	WHGWTVNIYFHOSZ-RQJHMYQMSA-N	0	0	173.212	0.189	10	30		ACEERN
CC(=O)C1=C[C@@H](O)[C@@](C)(O)CC1	238066045	573748163	/nfs/dbraw/zinc/74/81/63/573748163.db2.gz	XDKUISUDMUIILV-BDAKNGLRSA-N	0	0	170.208	0.408	10	30		ACEERN
CN1N(CC=O)C(=O)CC12CCCC2	257863787	573748169	/nfs/dbraw/zinc/74/81/69/573748169.db2.gz	ROQGBEWHIRGRCX-UHFFFAOYSA-N	0	0	196.250	0.577	10	30		ACEERN
C[C@H]1C[C@@H](C=O)OCO1	238497054	573748198	/nfs/dbraw/zinc/74/81/98/573748198.db2.gz	FSXDYTPXMWHAMJ-WDSKDSINSA-N	0	0	130.143	0.337	10	30		ACEERN
CC(=O)C1=CC[C@H](O)C1	238065417	573748226	/nfs/dbraw/zinc/74/82/26/573748226.db2.gz	AHCGOESTTDWACP-ZETCQYMHSA-N	0	0	126.155	0.657	10	30		ACEERN
CC(=O)C1=CC[C@H](O)O1	238065449	573748424	/nfs/dbraw/zinc/74/84/24/573748424.db2.gz	FIKZBVFBVRQQAW-ZCFIWIBFSA-N	0	0	128.127	0.198	10	30		ACEERN
CN(CC(F)F)C[C@H]1CO1	122454870	573748451	/nfs/dbraw/zinc/74/84/51/573748451.db2.gz	ZZGSASVUDHZSPI-YFKPBYRVSA-N	0	0	151.156	0.582	10	30		ACEERN
CC[C@]1(C)CC(=O)N(CC=O)O1	258421814	573750752	/nfs/dbraw/zinc/75/07/52/573750752.db2.gz	BZUINPCTWZVGNC-MRVPVSSYSA-N	0	0	171.196	0.518	10	30		ACEERN
CC(=O)C1=CC[C@H](O)[C@@H](O)C1	238065480	573750845	/nfs/dbraw/zinc/75/08/45/573750845.db2.gz	PMHRFTAYNAQKKL-YUMQZZPRSA-N	0	0	156.181	0.017	10	30		ACEERN
C#CC[C@H](C)NC(=O)Cn1ccnc1	308703497	573750874	/nfs/dbraw/zinc/75/08/74/573750874.db2.gz	VWPSZDNOIORYRV-VIFPVBQESA-N	0	0	191.234	0.411	10	30		ACEERN
C/C=C/[C@H]1OC(=O)O[C@H]1C=O	238063586	573750963	/nfs/dbraw/zinc/75/09/63/573750963.db2.gz	FCPBVSYDGPNQFK-QQTLEDFYSA-N	0	0	156.137	0.665	10	30		ACEERN
CC(=O)C1=CC[C@@](C)(O)[C@@H](O)C1	238065229	573750980	/nfs/dbraw/zinc/75/09/80/573750980.db2.gz	DDAQAKOPPBMOCW-DTWKUNHWSA-N	0	0	170.208	0.408	10	30		ACEERN
Cc1cnc(C(=O)C#N)nc1	238497854	573751059	/nfs/dbraw/zinc/75/10/59/573751059.db2.gz	ICRRTEIFKBWSFD-UHFFFAOYSA-N	0	0	147.137	0.491	10	30		ACEERN
C=C1CNN=C1C(C)=O	238067402	573751185	/nfs/dbraw/zinc/75/11/85/573751185.db2.gz	MZYGCIQESKUICA-UHFFFAOYSA-N	0	0	124.143	0.091	10	30		ACEERN
CC(=O)C1=CC[C@@H](O)[C@H](O)C1	238065077	573751196	/nfs/dbraw/zinc/75/11/96/573751196.db2.gz	PMHRFTAYNAQKKL-HTQZYQBOSA-N	0	0	156.181	0.017	10	30		ACEERN
CC(=O)C1=CC[C@@](C)(O)[C@H](O)C1	238065261	573751283	/nfs/dbraw/zinc/75/12/83/573751283.db2.gz	DDAQAKOPPBMOCW-RKDXNWHRSA-N	0	0	170.208	0.408	10	30		ACEERN
CC(=O)C1=CC[C@](C)(O)[C@@H](O)C1	238065626	573751345	/nfs/dbraw/zinc/75/13/45/573751345.db2.gz	DDAQAKOPPBMOCW-IUCAKERBSA-N	0	0	170.208	0.408	10	30		ACEERN
N#Cc1cc(C#CCO)cc(C=O)c1	118195611	573751394	/nfs/dbraw/zinc/75/13/94/573751394.db2.gz	WDFAIVCRLBCEGQ-UHFFFAOYSA-N	0	0	185.182	0.715	10	30		ACEERN
C[C@@H]1CC(O)=C(C=O)C1	238496784	573751408	/nfs/dbraw/zinc/75/14/08/573751408.db2.gz	YDOHYHZPJZBVMZ-WDSKDSINSA-N	0	0	126.155	0.801	10	30		ACEERN
C#Cc1ccc(C(N)=O)cn1	143306211	573751505	/nfs/dbraw/zinc/75/15/05/573751505.db2.gz	AYLFKDAZQFBWQM-UHFFFAOYSA-N	0	0	146.149	0.162	10	30		ACEERN
C[C@H]1CCO[C@H]1C#N	125040773	573754153	/nfs/dbraw/zinc/75/41/53/573754153.db2.gz	IRDCLHYGEIRQJM-WDSKDSINSA-N	0	0	111.144	0.935	10	30		ACEERN
Cc1nc2c(C#N)cc(=O)[nH]c2[nH]1	259564953	573755114	/nfs/dbraw/zinc/75/51/14/573755114.db2.gz	CRIHTKQZYUKUSM-UHFFFAOYSA-N	0	0	174.163	0.844	10	30		ACEERN
CCCCN(C)C(=O)NCC#N	217264339	573754211	/nfs/dbraw/zinc/75/42/11/573754211.db2.gz	OTHQSAZSCUMUCH-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
Cc1[nH]c2ccnc(=O)n2c1CC#N	238498859	573754216	/nfs/dbraw/zinc/75/42/16/573754216.db2.gz	FQINXMLTVXRVKD-UHFFFAOYSA-N	0	0	188.190	0.397	10	30		ACEERN
C=C(CCO)[C@@H]1CO1	143355042	573754239	/nfs/dbraw/zinc/75/42/39/573754239.db2.gz	JPFQRURGWFWIMZ-LURJTMIESA-N	0	0	114.144	0.324	10	30		ACEERN
CC(C)OC(=O)[C@](C)(C#N)CO	214452250	573754255	/nfs/dbraw/zinc/75/42/55/573754255.db2.gz	LERHKZUSGOCXQM-MRVPVSSYSA-N	0	0	171.196	0.460	10	30		ACEERN
C[C@H]1CCO[C@H]1C=O	125041544	573754269	/nfs/dbraw/zinc/75/42/69/573754269.db2.gz	ZENVZBZVMMFJHM-WDSKDSINSA-N	0	0	114.144	0.610	10	30		ACEERN
CN(C)C#CC(=O)c1cccnc1	259184142	573754337	/nfs/dbraw/zinc/75/43/37/573754337.db2.gz	MHALYJPRDVUASW-UHFFFAOYSA-N	0	0	174.203	0.787	10	30		ACEERN
CC(C)OC(=O)[C@@](C)(C#N)CO	214452303	573754363	/nfs/dbraw/zinc/75/43/63/573754363.db2.gz	LERHKZUSGOCXQM-QMMMGPOBSA-N	0	0	171.196	0.460	10	30		ACEERN
COC(=O)C(C)(C)[C@@H](N)C#N	143443072	573754372	/nfs/dbraw/zinc/75/43/72/573754372.db2.gz	NZPCOKZCZCBZCV-YFKPBYRVSA-N	0	0	156.185	0.036	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C=O	125040982	573754394	/nfs/dbraw/zinc/75/43/94/573754394.db2.gz	ZENVZBZVMMFJHM-PHDIDXHHSA-N	0	0	114.144	0.610	10	30		ACEERN
O=C[C@]1(F)CCCOC1	257865538	573754443	/nfs/dbraw/zinc/75/44/43/573754443.db2.gz	WTGLHYHUBPZTCO-ZCFIWIBFSA-N	0	0	132.134	0.704	10	30		ACEERN
CN(CC#N)c1ccc[nH]1	258907592	573754496	/nfs/dbraw/zinc/75/44/96/573754496.db2.gz	YMRBJQFERLCRNR-UHFFFAOYSA-N	0	0	135.170	0.974	10	30		ACEERN
C=C1C[C@]2(C)NC(=O)NC(=O)[C@@H]12	238499138	573754501	/nfs/dbraw/zinc/75/45/01/573754501.db2.gz	HJDSULVENCIBJZ-XRGYYRRGSA-N	0	0	166.180	0.161	10	30		ACEERN
C=C(C)C(=O)NCc1cn[nH]c1	143316031	573754540	/nfs/dbraw/zinc/75/45/40/573754540.db2.gz	PLPXKWBCCOXZIY-UHFFFAOYSA-N	0	0	165.196	0.602	10	30		ACEERN
C[C@@H]1CCO[C@H]1C=O	125041384	573754581	/nfs/dbraw/zinc/75/45/81/573754581.db2.gz	ZENVZBZVMMFJHM-RITPCOANSA-N	0	0	114.144	0.610	10	30		ACEERN
N#CCN(CC#N)CCS	87056082	573754627	/nfs/dbraw/zinc/75/46/27/573754627.db2.gz	WCGMKOGPPBXULP-UHFFFAOYSA-N	0	0	155.226	0.265	10	30		ACEERN
C=CCN1CC[C@H](CO)OC1=O	259183088	573754692	/nfs/dbraw/zinc/75/46/92/573754692.db2.gz	DNHCPJITDZMOIX-SSDOTTSWSA-N	0	0	171.196	0.376	10	30		ACEERN
C[C@H]1CC[C@@H](C)CN1C[C@H](N)C#N	84052457	573754724	/nfs/dbraw/zinc/75/47/24/573754724.db2.gz	LCXVCEQHOGEJQH-KXUCPTDWSA-N	0	0	181.283	0.958	10	30		ACEERN
C#CCN(CCC)C(=O)CCCO	130976017	573754750	/nfs/dbraw/zinc/75/47/50/573754750.db2.gz	UDXNFBOCSFCTGX-UHFFFAOYSA-N	0	0	183.251	0.631	10	30		ACEERN
C=C1C(=O)C=C[C@@]1(C)O	238499314	573754920	/nfs/dbraw/zinc/75/49/20/573754920.db2.gz	OVAKRVQISXAIKS-SSDOTTSWSA-N	0	0	124.139	0.433	10	30		ACEERN
CN(CCS)CCC#N	87054204	573754930	/nfs/dbraw/zinc/75/49/30/573754930.db2.gz	APFDMNQDXLLPDN-UHFFFAOYSA-N	0	0	144.243	0.762	10	30		ACEERN
C[C@H]1C[N@H+](CCCS)CCN1C	87051095	573755865	/nfs/dbraw/zinc/75/58/65/573755865.db2.gz	KICMVZSNXNBMBW-VIFPVBQESA-N	0	0	188.340	0.942	10	30		ACEERN
CC#CC[C@H](O)COCC	84063450	573755867	/nfs/dbraw/zinc/75/58/67/573755867.db2.gz	SGIZFPQEJBFMJW-QMMMGPOBSA-N	0	0	142.198	0.797	10	30		ACEERN
C[C@@H]1CCO[C@H]1C#N	125040513	573755889	/nfs/dbraw/zinc/75/58/89/573755889.db2.gz	IRDCLHYGEIRQJM-RITPCOANSA-N	0	0	111.144	0.935	10	30		ACEERN
O=CC[NH2+]CCC1CCOCC1	258913634	573755890	/nfs/dbraw/zinc/75/58/90/573755890.db2.gz	PQEHIJWNEUWFPL-UHFFFAOYSA-N	0	0	171.240	0.592	10	30		ACEERN
C#CCN(C)C(=O)CC[C@H](C)O	130973654	573755159	/nfs/dbraw/zinc/75/51/59/573755159.db2.gz	XGBLQXHAMDWIDJ-QMMMGPOBSA-N	0	0	169.224	0.239	10	30		ACEERN
C[C@H]1CCO[C@@H]1C#N	125040251	573755246	/nfs/dbraw/zinc/75/52/46/573755246.db2.gz	IRDCLHYGEIRQJM-NTSWFWBYSA-N	0	0	111.144	0.935	10	30		ACEERN
C#C[C@@H]1CC(=O)CC[C@@]1(C)O	238499726	573755255	/nfs/dbraw/zinc/75/52/55/573755255.db2.gz	ZXJBZRNVTOYZKW-VXNVDRBHSA-N	0	0	152.193	0.740	10	30		ACEERN
CCCOCCCNC(=O)CS	131079997	573755305	/nfs/dbraw/zinc/75/53/05/573755305.db2.gz	FJMSKTPJTLWVTL-UHFFFAOYSA-N	0	0	191.296	0.849	10	30		ACEERN
Cc1ccnn1-c1nc(C#N)c[nH]1	259564977	573755328	/nfs/dbraw/zinc/75/53/28/573755328.db2.gz	CSNTVAITGLYIMH-UHFFFAOYSA-N	0	0	173.179	0.776	10	30		ACEERN
CC=C(OC(C)=O)C(C)=O	238082979	573755462	/nfs/dbraw/zinc/75/54/62/573755462.db2.gz	HFDZJTUUMJVFPY-SSDOTTSWSA-N	0	0	142.154	0.693	10	30		ACEERN
C[C@@H]1CCO[C@@H]1C#N	125039999	573755571	/nfs/dbraw/zinc/75/55/71/573755571.db2.gz	IRDCLHYGEIRQJM-PHDIDXHHSA-N	0	0	111.144	0.935	10	30		ACEERN
CC(=O)[C@H]1C[C@@H]1C#N	238080784	573755629	/nfs/dbraw/zinc/75/56/29/573755629.db2.gz	XZVBXESTSCGHAN-PHDIDXHHSA-N	0	0	109.128	0.735	10	30		ACEERN
CCN=NC(=N)c1cnccn1	238080849	573755657	/nfs/dbraw/zinc/75/56/57/573755657.db2.gz	IQLHBXDYWCYJEV-BIIKFXOESA-N	0	0	163.184	0.188	10	30		ACEERN
Cc1ccc(S(=O)(=O)CC#N)o1	259183593	573755684	/nfs/dbraw/zinc/75/56/84/573755684.db2.gz	XKPLWKLMBCHJGT-UHFFFAOYSA-N	0	0	185.204	0.885	10	30		ACEERN
C=C1C[C@]2(C)NC(=O)NC(=O)[C@H]12	238499163	573756029	/nfs/dbraw/zinc/75/60/29/573756029.db2.gz	HJDSULVENCIBJZ-XNCJUZBTSA-N	0	0	166.180	0.161	10	30		ACEERN
COC(=O)Cc1c[nH]c(C#N)cc1=O	306709123	573756050	/nfs/dbraw/zinc/75/60/50/573756050.db2.gz	UPNSPZYHIDEMOA-UHFFFAOYSA-N	0	0	192.174	0.374	10	30		ACEERN
C#CCN(CC)C(=O)OCCO	130974045	573756062	/nfs/dbraw/zinc/75/60/62/573756062.db2.gz	BGLFFWINLMZFSY-UHFFFAOYSA-N	0	0	171.196	0.070	10	30		ACEERN
C=CCOc1cc[nH]c(=O)c1	238081562	573756141	/nfs/dbraw/zinc/75/61/41/573756141.db2.gz	YLQKMEYPKROSFW-UHFFFAOYSA-N	0	0	151.165	0.940	10	30		ACEERN
COCCN(CCS)CCC#N	87052443	573756239	/nfs/dbraw/zinc/75/62/39/573756239.db2.gz	DYHRJPBIQIHDMC-UHFFFAOYSA-N	0	0	188.296	0.778	10	30		ACEERN
C=CC[C@@H]1COCC(=O)N1	238087963	573756263	/nfs/dbraw/zinc/75/62/63/573756263.db2.gz	PMLIJLKPFJOQIX-ZCFIWIBFSA-N	0	0	141.170	0.078	10	30		ACEERN
C#CCN(CC)C(=O)n1ccnc1	130974501	573756477	/nfs/dbraw/zinc/75/64/77/573756477.db2.gz	ZHCOMVOVKNGNMC-UHFFFAOYSA-N	0	0	177.207	0.806	10	30		ACEERN
SC/C=C/CN1CCOCC1	87054412	573756539	/nfs/dbraw/zinc/75/65/39/573756539.db2.gz	UIYIYMQBIPMBJO-OWOJBTEDSA-N	0	0	173.281	0.805	10	30		ACEERN
C#CCN(CCC)C(=O)OCCO	130975384	573756561	/nfs/dbraw/zinc/75/65/61/573756561.db2.gz	LMRRHBDMGFZKPY-UHFFFAOYSA-N	0	0	185.223	0.461	10	30		ACEERN
C[C@H](C=O)CN1CCC1=O	108331122	573756618	/nfs/dbraw/zinc/75/66/18/573756618.db2.gz	NCNCPAMATSFXML-LURJTMIESA-N	0	0	141.170	0.054	10	30		ACEERN
C#CCN(CC)C(=O)CC[C@@H](C)O	130974947	573756659	/nfs/dbraw/zinc/75/66/59/573756659.db2.gz	HKKPQHZMHWKPEP-SECBINFHSA-N	0	0	183.251	0.629	10	30		ACEERN
C[C@H]1ON2CCCC[C@@H]2[C@@H]1C=O	238505174	573756719	/nfs/dbraw/zinc/75/67/19/573756719.db2.gz	IFQIIVILUAOQLG-IWSPIJDZSA-N	0	0	169.224	0.990	10	30		ACEERN
COCCCN1C(=O)OCC[C@@H]1C#N	259183165	573756735	/nfs/dbraw/zinc/75/67/35/573756735.db2.gz	DODLHUOWQPLLTI-MRVPVSSYSA-N	0	0	198.222	0.757	10	30		ACEERN
O=CCc1noc(-c2cccnc2)n1	258120230	573756787	/nfs/dbraw/zinc/75/67/87/573756787.db2.gz	TYXNKFBGFCMJSI-UHFFFAOYSA-N	0	0	189.174	0.873	10	30		ACEERN
CC(=O)O[C@@]12C=C[C@@H]1C=CC2=O	238080751	573756792	/nfs/dbraw/zinc/75/67/92/573756792.db2.gz	CAWYLDHPOXWPEU-CBAPKCEASA-N	0	0	164.160	0.613	10	30		ACEERN
C#CCN(CC1CC1)C(=O)OCCO	130972202	573757542	/nfs/dbraw/zinc/75/75/42/573757542.db2.gz	LGTUWTAKNMQHRX-UHFFFAOYSA-N	0	0	197.234	0.461	10	30		ACEERN
CCN=NC(=N)c1cncc(Cl)n1	238080817	573756814	/nfs/dbraw/zinc/75/68/14/573756814.db2.gz	RSURKVWSVLTWCM-BIIKFXOESA-N	0	0	197.629	0.841	10	30		ACEERN
CC(=O)NCC#Cc1cccnc1	238081473	573756844	/nfs/dbraw/zinc/75/68/44/573756844.db2.gz	CVLNEGDEVBSDML-UHFFFAOYSA-N	0	0	174.203	0.569	10	30		ACEERN
C=CCCc1nnnn1C	687948225	573757082	/nfs/dbraw/zinc/75/70/82/573757082.db2.gz	HVEXULJSKDDWAQ-UHFFFAOYSA-N	0	0	138.174	0.329	10	30		ACEERN
C[C@H](C=O)Cn1cc[nH]c1=O	108331379	573757129	/nfs/dbraw/zinc/75/71/29/573757129.db2.gz	FJLPVKPQVWVZRQ-LURJTMIESA-N	0	0	154.169	0.011	10	30		ACEERN
Cc1cnc(C2(C#N)COC2)cn1	259564913	573757147	/nfs/dbraw/zinc/75/71/47/573757147.db2.gz	CQDLFCIQVYUVBO-UHFFFAOYSA-N	0	0	175.191	0.577	10	30		ACEERN
O=C[C@]1(Cl)C[C@H]2C=C[C@@H]1O2	238505264	573757195	/nfs/dbraw/zinc/75/71/95/573757195.db2.gz	WFKQOBVCPMTNIP-DSYKOEDSSA-N	0	0	158.584	0.890	10	30		ACEERN
C=CCNc1ccnc(C[NH2+]C)n1	258914543	573757234	/nfs/dbraw/zinc/75/72/34/573757234.db2.gz	HVPNHFRGFYFRPK-UHFFFAOYSA-N	0	0	178.239	0.794	10	30		ACEERN
C#CCN(C)C(=O)CC[C@@H](C)O	130973852	573757521	/nfs/dbraw/zinc/75/75/21/573757521.db2.gz	XGBLQXHAMDWIDJ-MRVPVSSYSA-N	0	0	169.224	0.239	10	30		ACEERN
C[C@H]1O[C@H]1C(=O)C=C1NC(C)(C)CO1	238509698	573768093	/nfs/dbraw/zinc/76/80/93/573768093.db2.gz	GNYLVGOJZSRHEI-SLQKLLSFSA-N	0	0	197.234	0.583	10	30		ACEERN
CC(=O)O[C@H]1CCCO[C@@H]1C=O	238094107	573768238	/nfs/dbraw/zinc/76/82/38/573768238.db2.gz	ACIBCGVCISIFIR-JGVFFNPUSA-N	0	0	172.180	0.296	10	30		ACEERN
CN(C)c1ccc(/C(N)=N/O)nc1	122560215	573768254	/nfs/dbraw/zinc/76/82/54/573768254.db2.gz	VGAOEORLSRESDW-UHFFFAOYSA-N	0	0	180.211	0.242	10	30		ACEERN
CC[C@H](C#N)NCc1cncn1C	308434749	573768307	/nfs/dbraw/zinc/76/83/07/573768307.db2.gz	VMPNJZJVHQRAJS-MRVPVSSYSA-N	0	0	178.239	0.812	10	30		ACEERN
SCCO[C@H]1CCOC1	87081565	573768310	/nfs/dbraw/zinc/76/83/10/573768310.db2.gz	JAGHGKNEVAQKHK-LURJTMIESA-N	0	0	148.227	0.722	10	30		ACEERN
O=c1ncccn1C/C=C/CS	87091291	573768376	/nfs/dbraw/zinc/76/83/76/573768376.db2.gz	LBKAEJQWWLWRJG-OWOJBTEDSA-N	0	0	182.248	0.729	10	30		ACEERN
O=c1[nH]c2c(n1C[C@H]1CO1)CCCC2	76094951	573768417	/nfs/dbraw/zinc/76/84/17/573768417.db2.gz	GXJNOOMHIIMGGW-ZETCQYMHSA-N	0	0	194.234	0.454	10	30		ACEERN
C=CCNC(=O)c1cncc(C#N)c1	258926726	573768516	/nfs/dbraw/zinc/76/85/16/573768516.db2.gz	JJDQLDHLSRFCIO-UHFFFAOYSA-N	0	0	187.202	0.869	10	30		ACEERN
C=CCN(CCO)C(=O)[C@H](C)OC	127084454	573768604	/nfs/dbraw/zinc/76/86/04/573768604.db2.gz	NGNQJVXORXNBIG-QMMMGPOBSA-N	0	0	187.239	0.028	10	30		ACEERN
O=C1CCC(=O)N1C/C=C/CS	87091079	573768619	/nfs/dbraw/zinc/76/86/19/573768619.db2.gz	BAFWIUMCJWKZLG-OWOJBTEDSA-N	0	0	185.248	0.621	10	30		ACEERN
COC[C@@H](C)OCCS	87081172	573768667	/nfs/dbraw/zinc/76/86/67/573768667.db2.gz	OHKYBXLFKCJPCP-ZCFIWIBFSA-N	0	0	150.243	0.968	10	30		ACEERN
SCCOC[C@@H]1CCOC1	87082062	573770032	/nfs/dbraw/zinc/77/00/32/573770032.db2.gz	CPICYVGBGYYIQH-SSDOTTSWSA-N	0	0	162.254	0.969	10	30		ACEERN
Cc1nc(C)c(C=O)c(C)c1C#N	238509601	573770034	/nfs/dbraw/zinc/77/00/34/573770034.db2.gz	SJWOTNDZZHHXBW-YHYXMXQVSA-N	0	0	174.203	0.276	10	30		ACEERN
C[C@@H](CS)CN1C(=O)CCC1=O	87091104	573769394	/nfs/dbraw/zinc/76/93/94/573769394.db2.gz	OQCAJVDYKLZBDE-ZCFIWIBFSA-N	0	0	187.264	0.701	10	30		ACEERN
CC(C)(C)NC(=O)NC(=O)CC#N	238096399	573769525	/nfs/dbraw/zinc/76/95/25/573769525.db2.gz	RWFQLCFEBDWPQW-UHFFFAOYSA-N	0	0	183.211	0.524	10	30		ACEERN
COCCOCCCS	87079387	573769578	/nfs/dbraw/zinc/76/95/78/573769578.db2.gz	MQSRXWSEPBFTOC-UHFFFAOYSA-N	0	0	150.243	0.969	10	30		ACEERN
Cc1nc(C#N)c2nc[nH]c2n1	238508839	573769647	/nfs/dbraw/zinc/76/96/47/573769647.db2.gz	FPZGYKOZFSTYLE-UHFFFAOYSA-N	0	0	159.152	0.533	10	30		ACEERN
SCCn1cncn1	87090947	573769658	/nfs/dbraw/zinc/76/96/58/573769658.db2.gz	SFHVKHUGDWGBFK-UHFFFAOYSA-N	0	0	129.188	0.208	10	30		ACEERN
C[C@@]1(C2CCC2)CC(=O)N(CC=O)O1	257871400	573769685	/nfs/dbraw/zinc/76/96/85/573769685.db2.gz	TVARMZRAPTWHGV-JTQLQIEISA-N	0	0	197.234	0.908	10	30		ACEERN
CC(=O)NC1=C[C@H]2C=CC(=O)[C@@H]12	100092355	573769847	/nfs/dbraw/zinc/76/98/47/573769847.db2.gz	KDLXWXGODQFBEC-HZGVNTEJSA-N	0	0	163.176	0.391	10	30		ACEERN
C#CC[C@@](C)(CO)C(C)=O	238096991	573769854	/nfs/dbraw/zinc/76/98/54/573769854.db2.gz	YJWRAMJALNYOSC-QMMMGPOBSA-N	0	0	140.182	0.597	10	30		ACEERN
COC[C@H](C)OCCS	87081170	573769921	/nfs/dbraw/zinc/76/99/21/573769921.db2.gz	OHKYBXLFKCJPCP-LURJTMIESA-N	0	0	150.243	0.968	10	30		ACEERN
O=C1CCCN1CCCS	87083280	573769989	/nfs/dbraw/zinc/76/99/89/573769989.db2.gz	UAHNINSSLCMKSF-UHFFFAOYSA-N	0	0	159.254	0.929	10	30		ACEERN
SCCCCn1cncn1	87090978	573769997	/nfs/dbraw/zinc/76/99/97/573769997.db2.gz	DZWHOAQCNYTQNV-UHFFFAOYSA-N	0	0	157.242	0.988	10	30		ACEERN
O=c1cccnn1CCS	87093025	573773278	/nfs/dbraw/zinc/77/32/78/573773278.db2.gz	XABJPYHNCUWMEF-UHFFFAOYSA-N	0	0	156.210	0.173	10	30		ACEERN
C=C[C@H](CO)Nc1cnc(OC)nc1	308719778	573773404	/nfs/dbraw/zinc/77/34/04/573773404.db2.gz	COAYRAFEJWLLMB-SSDOTTSWSA-N	0	0	195.222	0.444	10	30		ACEERN
Cc1cnc(=O)n(CCS)c1	87094504	573773408	/nfs/dbraw/zinc/77/34/08/573773408.db2.gz	TWEOAZVFKPVXKP-UHFFFAOYSA-N	0	0	170.237	0.482	10	30		ACEERN
CC(=O)CCOC(=O)CS	238099962	573773445	/nfs/dbraw/zinc/77/34/45/573773445.db2.gz	DGCUPTZXIMITDX-UHFFFAOYSA-N	0	0	162.210	0.439	10	30		ACEERN
C#C[C@@H](O)Cc1cccn1C	238510558	573773449	/nfs/dbraw/zinc/77/34/49/573773449.db2.gz	YLEBKTKNVLJAKM-SECBINFHSA-N	0	0	149.193	0.562	10	30		ACEERN
CC1CC(=O)N(CCS)C(=O)C1	87095874	573773481	/nfs/dbraw/zinc/77/34/81/573773481.db2.gz	VFAXMNMTLUVDJI-UHFFFAOYSA-N	0	0	187.264	0.701	10	30		ACEERN
Cc1cc(=O)n(CCS)c(C)n1	87093252	573773488	/nfs/dbraw/zinc/77/34/88/573773488.db2.gz	CUMRKIZHBNTDPO-UHFFFAOYSA-N	0	0	184.264	0.790	10	30		ACEERN
N#Cc1ncn(CCCS)n1	87094274	573773505	/nfs/dbraw/zinc/77/35/05/573773505.db2.gz	QIAGBHHSKYFFGJ-UHFFFAOYSA-N	0	0	168.225	0.470	10	30		ACEERN
OCC#CCC1CCOCC1	258127607	573773514	/nfs/dbraw/zinc/77/35/14/573773514.db2.gz	ITKDAJPCPQBXBJ-UHFFFAOYSA-N	0	0	154.209	0.799	10	30		ACEERN
COC1CCC(OC[C@H](N)C#N)CC1	686250621	573773577	/nfs/dbraw/zinc/77/35/77/573773577.db2.gz	HRDYEJFVBKEURJ-XNWIYYODSA-N	0	0	198.266	0.811	10	30		ACEERN
C[C@@H]1CC(=O)N(C/C=C/CS)C1=O	87093794	573773603	/nfs/dbraw/zinc/77/36/03/573773603.db2.gz	YELOFOPGRWSPRM-TYWZFMJISA-N	0	0	199.275	0.867	10	30		ACEERN
O=S1(=O)CCCN1CCCS	87092525	573773622	/nfs/dbraw/zinc/77/36/22/573773622.db2.gz	HMTRIKSFFLNHSD-UHFFFAOYSA-N	0	0	195.309	0.342	10	30		ACEERN
O=c1ccn(CCS)cc1	87092977	573773632	/nfs/dbraw/zinc/77/36/32/573773632.db2.gz	GPPKAQIINDFMHW-UHFFFAOYSA-N	0	0	155.222	0.778	10	30		ACEERN
C=CCN(C)C(=O)c1csc(N)n1	131160016	573773664	/nfs/dbraw/zinc/77/36/64/573773664.db2.gz	DQQAUHRVSCHQKE-UHFFFAOYSA-N	0	0	197.263	0.983	10	30		ACEERN
O=C1C=C2C=CCN2CC1	108366102	573773747	/nfs/dbraw/zinc/77/37/47/573773747.db2.gz	IVAXVTHZONNLAW-UHFFFAOYSA-N	0	0	135.166	0.715	10	30		ACEERN
C=C[C@@H](CO)Nc1cnc(OC)nc1	308719779	573773766	/nfs/dbraw/zinc/77/37/66/573773766.db2.gz	COAYRAFEJWLLMB-ZETCQYMHSA-N	0	0	195.222	0.444	10	30		ACEERN
Cn1cnnc1SCCS	87097412	573773822	/nfs/dbraw/zinc/77/38/22/573773822.db2.gz	VGNDGKITKJIFFI-UHFFFAOYSA-N	0	0	175.282	0.837	10	30		ACEERN
C[C@]([NH3+])(CO)c1cccc(C#N)c1[O-]	238511152	573773876	/nfs/dbraw/zinc/77/38/76/573773876.db2.gz	VYKNLCKDIZBAQV-JTQLQIEISA-N	0	0	192.218	0.430	10	30		ACEERN
C[C@@H]1CC(=O)N(CCS)C1	87094304	573773903	/nfs/dbraw/zinc/77/39/03/573773903.db2.gz	BAWBZJZCRBXLOK-ZCFIWIBFSA-N	0	0	159.254	0.785	10	30		ACEERN
O=c1ccncn1CCCS	87093313	573773934	/nfs/dbraw/zinc/77/39/34/573773934.db2.gz	DLJHYBIBVYZXLM-UHFFFAOYSA-N	0	0	170.237	0.563	10	30		ACEERN
Cc1ccc(=O)n(CCCS)n1	87094430	573775007	/nfs/dbraw/zinc/77/50/07/573775007.db2.gz	UMXNHXHKWNEIJK-UHFFFAOYSA-N	0	0	184.264	0.872	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)CCC=O	308436330	573775728	/nfs/dbraw/zinc/77/57/28/573775728.db2.gz	WQVYRXQFTWQCKJ-QMMMGPOBSA-N	0	0	182.223	0.774	10	30		ACEERN
Cn1c(SCCS)n[nH]c1=O	87097911	573775095	/nfs/dbraw/zinc/77/50/95/573775095.db2.gz	ZKVITRCJHYTDGL-UHFFFAOYSA-N	0	0	191.281	0.130	10	30		ACEERN
O=CC#C[C@H]1CCCCS1(=O)=O	258127756	573775104	/nfs/dbraw/zinc/77/51/04/573775104.db2.gz	IUCDUOMAFOJDOB-MRVPVSSYSA-N	0	0	186.232	0.156	10	30		ACEERN
Cc1cnc(=O)n(CCCS)c1	87094521	573775117	/nfs/dbraw/zinc/77/51/17/573775117.db2.gz	KQCGGEGILCIYNT-UHFFFAOYSA-N	0	0	184.264	0.872	10	30		ACEERN
Cc1nccc([C@H](O)CC#N)n1	125074989	573775118	/nfs/dbraw/zinc/77/51/18/573775118.db2.gz	SHOJWXUZQZSOAU-MRVPVSSYSA-N	0	0	163.180	0.732	10	30		ACEERN
O=C1CCCC(=O)N1CCCS	87092458	573775173	/nfs/dbraw/zinc/77/51/73/573775173.db2.gz	WOXMGJRIPUBBEH-UHFFFAOYSA-N	0	0	187.264	0.845	10	30		ACEERN
O=C1[C@H]2C[C@H]2C(=O)N1C/C=C/CS	87095228	573775187	/nfs/dbraw/zinc/77/51/87/573775187.db2.gz	YOLKHTQXYHWRQH-OGKLNQJMSA-N	0	0	197.259	0.477	10	30		ACEERN
CC(C)Cc1nc(=O)n(C)cc1C#N	259178687	573775237	/nfs/dbraw/zinc/77/52/37/573775237.db2.gz	XCISOKLHGVKNAJ-UHFFFAOYSA-N	0	0	191.234	0.850	10	30		ACEERN
C[C@H]1O[C@]1(C=O)C(F)(F)F	238511440	573775242	/nfs/dbraw/zinc/77/52/42/573775242.db2.gz	DSSACYWTMGMMJV-DMTCNVIQSA-N	0	0	154.087	0.905	10	30		ACEERN
O=c1sccn1CCS	87093144	573775266	/nfs/dbraw/zinc/77/52/66/573775266.db2.gz	VFSGWQUTJUAJFQ-UHFFFAOYSA-N	0	0	161.251	0.840	10	30		ACEERN
O=c1n(CCS)nc2n1CCCC2	87094186	573775284	/nfs/dbraw/zinc/77/52/84/573775284.db2.gz	YXOSJSKVHJZNLE-UHFFFAOYSA-N	0	0	199.279	0.311	10	30		ACEERN
C=C(C)C[C@@](C)(O)C(=O)CO	238099413	573775290	/nfs/dbraw/zinc/77/52/90/573775290.db2.gz	MYQHDSIKKMJWGU-MRVPVSSYSA-N	0	0	158.197	0.265	10	30		ACEERN
CC(=O)O[C@H]1C[C@@H](C=O)CO1	238099451	573775312	/nfs/dbraw/zinc/77/53/12/573775312.db2.gz	BMZJICRAAYNULL-BQBZGAKWSA-N	0	0	158.153	0.111	10	30		ACEERN
O=c1cccnn1CCCS	87093044	573775340	/nfs/dbraw/zinc/77/53/40/573775340.db2.gz	DWEIUQOMIAIWFE-UHFFFAOYSA-N	0	0	170.237	0.563	10	30		ACEERN
O[C@@H](CS)c1ccc[nH]1	259180955	573775358	/nfs/dbraw/zinc/77/53/58/573775358.db2.gz	MBAHDDMWNCQIBN-LURJTMIESA-N	0	0	143.211	0.978	10	30		ACEERN
CN(CC#N)C(=O)Cc1ncco1	259567428	573775381	/nfs/dbraw/zinc/77/53/81/573775381.db2.gz	CVCUKOCKSHKWNT-UHFFFAOYSA-N	0	0	179.179	0.199	10	30		ACEERN
C[C@H](CS)Cn1cnc(C#N)n1	87094293	573775392	/nfs/dbraw/zinc/77/53/92/573775392.db2.gz	SBYGPEOOYWFCOJ-LURJTMIESA-N	0	0	182.252	0.716	10	30		ACEERN
CN1CCN(C/C=C/CS)C1=O	87092946	573775417	/nfs/dbraw/zinc/77/54/17/573775417.db2.gz	UVDLFZHPMGUKHN-NSCUHMNNSA-N	0	0	186.280	0.840	10	30		ACEERN
Cc1nc(C)c(C[C@H]2CO2)c(=O)[nH]1	238510493	573775450	/nfs/dbraw/zinc/77/54/50/573775450.db2.gz	LGWYIEBABZWHQI-ZETCQYMHSA-N	0	0	180.207	0.328	10	30		ACEERN
CC#CCNC(=O)CCC(=O)OC	308435211	573775452	/nfs/dbraw/zinc/77/54/52/573775452.db2.gz	VZKQRMHJYWBEML-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
CSc1ccc(/C(N)=N/O)nc1	122623023	573775460	/nfs/dbraw/zinc/77/54/60/573775460.db2.gz	UKIBPSYSRHECSF-UHFFFAOYSA-N	0	0	183.236	0.898	10	30		ACEERN
O=C1COCCN1CCCS	87095846	573775470	/nfs/dbraw/zinc/77/54/70/573775470.db2.gz	AQFTVYHUUAASMY-UHFFFAOYSA-N	0	0	175.253	0.165	10	30		ACEERN
CN1CCN(CCS)C1=O	87092926	573775476	/nfs/dbraw/zinc/77/54/76/573775476.db2.gz	FCJUSGFCRRQXGM-UHFFFAOYSA-N	0	0	160.242	0.284	10	30		ACEERN
Cc1cncnc1/C=N\O	100191847	573775496	/nfs/dbraw/zinc/77/54/96/573775496.db2.gz	JUOABYWTCZHEMT-OQFOIZHKSA-N	0	0	137.142	0.593	10	30		ACEERN
Cc1c[nH]nc1-c1cc(C#N)n[nH]1	259568377	573775514	/nfs/dbraw/zinc/77/55/14/573775514.db2.gz	DAATYOUFLNYAJD-UHFFFAOYSA-N	0	0	173.179	0.980	10	30		ACEERN
O=c1ccncn1CCS	87093289	573775531	/nfs/dbraw/zinc/77/55/31/573775531.db2.gz	RXHBRYRTWMHUTF-UHFFFAOYSA-N	0	0	156.210	0.173	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)[C@@H]1CCO1	308435874	573775574	/nfs/dbraw/zinc/77/55/74/573775574.db2.gz	WINHXPQRRZSNIZ-YUMQZZPRSA-N	0	0	182.223	0.584	10	30		ACEERN
C[C@H]1O[C@]1(C(N)=O)c1ccccc1	238511218	573775676	/nfs/dbraw/zinc/77/56/76/573775676.db2.gz	TUFALWQHQLVFSJ-XCBNKYQSSA-N	0	0	177.203	0.786	10	30		ACEERN
C=C[C@H](O)[C@@H]1O[C@@H]1C	238510361	573775684	/nfs/dbraw/zinc/77/56/84/573775684.db2.gz	IOXISIMWGMDHGT-NGJCXOISSA-N	0	0	114.144	0.321	10	30		ACEERN
C#Cc1cc(CNC(C)=O)ccn1	238102233	573775720	/nfs/dbraw/zinc/77/57/20/573775720.db2.gz	LLIZSFGABYNNSK-UHFFFAOYSA-N	0	0	174.203	0.699	10	30		ACEERN
CC1=C(C=O)[C@@H](C)N(C)N1	100228488	573781940	/nfs/dbraw/zinc/78/19/40/573781940.db2.gz	TZTLUCRWPOANKB-RNFRBKRXSA-N	0	0	140.186	0.511	10	30		ACEERN
CNC=C(C)C(C)=O	100216441	573781957	/nfs/dbraw/zinc/78/19/57/573781957.db2.gz	SISDVTKLAALOJE-SNAWJCMRSA-N	0	0	113.160	0.699	10	30		ACEERN
CC(=O)ON=CNc1cnccn1	238110705	573782032	/nfs/dbraw/zinc/78/20/32/573782032.db2.gz	LYZCJJKBNRNMBB-UHFFFAOYSA-N	0	0	180.167	0.395	10	30		ACEERN
C[C@@H](C#N)[C@@H]1NCCc2nnccc21	259620095	573782046	/nfs/dbraw/zinc/78/20/46/573782046.db2.gz	GUIPDUIISHVDCJ-XVKPBYJWSA-N	0	0	188.234	0.823	10	30		ACEERN
C=C[C@@H](N[C@H]1C[C@@H](OC)C1)C(=O)OC	308741598	573782078	/nfs/dbraw/zinc/78/20/78/573782078.db2.gz	PBTRXAXCPXEBKX-HRDYMLBCSA-N	0	0	199.250	0.481	10	30		ACEERN
C[C@H]1OC=C2C(=O)NCC[C@H]2[C@@H]1C=O	238503136	573782164	/nfs/dbraw/zinc/78/21/64/573782164.db2.gz	GYAZYENIQWDBPA-GJMOJQLCSA-N	0	0	195.218	0.240	10	30		ACEERN
CCO[C@@H](C)C(N)=NOCCCO	308431554	573782176	/nfs/dbraw/zinc/78/21/76/573782176.db2.gz	UBVMZDQVXSWTPQ-ZETCQYMHSA-N	0	0	190.243	0.083	10	30		ACEERN
Cc1n[nH]cc1N1C[C@@H]2[C@@H](C#N)[C@@H]2C1	259620108	573782372	/nfs/dbraw/zinc/78/23/72/573782372.db2.gz	GUQBAXGNLOLHRL-PSVAKVPMSA-N	0	0	188.234	0.924	10	30		ACEERN
Cc1n[nH]cc1-c1nonc1C#N	259570299	573782425	/nfs/dbraw/zinc/78/24/25/573782425.db2.gz	DDALFTIVEQGSIT-UHFFFAOYSA-N	0	0	175.151	0.640	10	30		ACEERN
N/C(CSc1ccncc1)=N\O	87110280	573782429	/nfs/dbraw/zinc/78/24/29/573782429.db2.gz	IRPKLIFKHIQTPN-UHFFFAOYSA-N	0	0	183.236	0.920	10	30		ACEERN
O=CC1(c2ccco2)COC1	258937678	573782498	/nfs/dbraw/zinc/78/24/98/573782498.db2.gz	XVDMQDYOJRTTHI-UHFFFAOYSA-N	0	0	152.149	0.747	10	30		ACEERN
C=CCn1ccs/c1=N/N	100231658	573782536	/nfs/dbraw/zinc/78/25/36/573782536.db2.gz	YTMWPTQHCSAHID-SOFGYWHQSA-N	0	0	155.226	0.510	10	30		ACEERN
CN(CC#N)CCCc1cnn(C)c1	308432601	573784467	/nfs/dbraw/zinc/78/44/67/573784467.db2.gz	YOPDRYRFWGGECT-UHFFFAOYSA-N	0	0	192.266	0.808	10	30		ACEERN
C#C[C@@H]1C[C@@H](O)CC[C@@]1(C)O	238502580	573784503	/nfs/dbraw/zinc/78/45/03/573784503.db2.gz	LPKWXOUUBVSXAW-HRDYMLBCSA-N	0	0	154.209	0.532	10	30		ACEERN
C#CCN(CC)C[C@H](F)C(=O)OC	308431577	573784030	/nfs/dbraw/zinc/78/40/30/573784030.db2.gz	UCLLFFRDKFZVQN-QMMMGPOBSA-N	0	0	187.214	0.453	10	30		ACEERN
CC(=O)[C@@]12C=C[C@@H](O1)[C@H]1[C@@H]2[C@@H]1C#N	238110790	573784226	/nfs/dbraw/zinc/78/42/26/573784226.db2.gz	OLQSQYQNEWTFGR-FHNUBNKASA-N	0	0	175.187	0.669	10	30		ACEERN
CC1=NN=C(C)C1=NO	100249552	573784235	/nfs/dbraw/zinc/78/42/35/573784235.db2.gz	SAGUIQRVKOZRHP-UHFFFAOYSA-N	0	0	125.131	0.667	10	30		ACEERN
COCCN1CC[C@H](C#N)CC1=O	258947429	573784336	/nfs/dbraw/zinc/78/43/36/573784336.db2.gz	AFBKQVBYJIMSFN-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCNCc1ccncc1[N+](=O)[O-]	308741632	573784393	/nfs/dbraw/zinc/78/43/93/573784393.db2.gz	PDZSUQURRAWMEI-UHFFFAOYSA-N	0	0	191.190	0.713	10	30		ACEERN
Cc1ncccc1C(=NN)NC1CC1	87123588	573787117	/nfs/dbraw/zinc/78/71/17/573787117.db2.gz	PEDJAWSTURPXLJ-UHFFFAOYSA-N	0	0	190.250	0.762	10	30		ACEERN
C=C[C@](C)(O)C#C[C@H](O)C(=C)C	238114105	573787160	/nfs/dbraw/zinc/78/71/60/573787160.db2.gz	TVULOIZEFCQAOU-UWVGGRQHSA-N	0	0	166.220	0.864	10	30		ACEERN
N#Cc1ccc(N2CC[C@H](O)C2)o1	306185291	573787162	/nfs/dbraw/zinc/78/71/62/573787162.db2.gz	GYQZORUGXVFCJI-ZETCQYMHSA-N	0	0	178.191	0.722	10	30		ACEERN
C=C(C)[C@@H](O)C(C)=O	238114552	573787168	/nfs/dbraw/zinc/78/71/68/573787168.db2.gz	DFAUZBMKQDUSPZ-ZCFIWIBFSA-N	0	0	114.144	0.512	10	30		ACEERN
CC(=O)CC=CC1(CO)OCCO1	238114385	573787173	/nfs/dbraw/zinc/78/71/73/573787173.db2.gz	WJIRMHSGHLSTRO-NSCUHMNNSA-N	0	0	186.207	0.257	10	30		ACEERN
CC(=O)/C=C/NC(=O)NCl	238114724	573787204	/nfs/dbraw/zinc/78/72/04/573787204.db2.gz	JEDYBZNJZFVMAE-NSCUHMNNSA-N	0	0	162.576	0.542	10	30		ACEERN
Cn1nncc1C(Cl)=NO	395000643	573787282	/nfs/dbraw/zinc/78/72/82/573787282.db2.gz	JEZNFKFDFAYGPM-UHFFFAOYSA-N	0	0	160.564	0.190	10	30		ACEERN
CC(C)N1C=CC(=O)[C@@H](O)C=C1	100267097	573787291	/nfs/dbraw/zinc/78/72/91/573787291.db2.gz	FLIAVHCDYDVSOK-QMMMGPOBSA-N	0	0	167.208	0.668	10	30		ACEERN
C=C[C@@H]1C[C@H]2C=CC(=O)N2C1=O	238115015	573787474	/nfs/dbraw/zinc/78/74/74/573787474.db2.gz	ONWIPALZJHLCQM-RNFRBKRXSA-N	0	0	163.176	0.486	10	30		ACEERN
C[C@]12CCC(=O)[C@H]1[C@@](O)(C=O)CC2	238504602	573787565	/nfs/dbraw/zinc/78/75/65/573787565.db2.gz	MGVLCKKVZUJOGT-BBBLOLIVSA-N	0	0	182.219	0.696	10	30		ACEERN
CC[C@@H](C#N)Nc1cnn(CCO)c1	308722636	573787581	/nfs/dbraw/zinc/78/75/81/573787581.db2.gz	DYHDGOKRJUSXBJ-QMMMGPOBSA-N	0	0	194.238	0.589	10	30		ACEERN
CC(=O)Nc1cccc(C#CCO)n1	37471150	573787711	/nfs/dbraw/zinc/78/77/11/573787711.db2.gz	YMQGWXQZCZDNGR-UHFFFAOYSA-N	0	0	190.202	0.384	10	30		ACEERN
N#C[C@H](N)Cc1ccc2c(c1)OCO2	258943758	573787746	/nfs/dbraw/zinc/78/77/46/573787746.db2.gz	AGURGKFIUHLALK-MRVPVSSYSA-N	0	0	190.202	0.809	10	30		ACEERN
CC(C)(C)NC1=CC(=O)C=CC1=O	238113357	573787777	/nfs/dbraw/zinc/78/77/77/573787777.db2.gz	OZNRUVSOIUGWAU-UHFFFAOYSA-N	0	0	179.219	0.966	10	30		ACEERN
Cn1c(-n2cccn2)cnc1C#N	259568480	573787807	/nfs/dbraw/zinc/78/78/07/573787807.db2.gz	DBSDNTXRQCAUIL-UHFFFAOYSA-N	0	0	173.179	0.477	10	30		ACEERN
COC(=O)c1nc(C#N)ccc1O	306713469	573794191	/nfs/dbraw/zinc/79/41/91/573794191.db2.gz	CWDHRZZHCXRYCA-UHFFFAOYSA-N	0	0	178.147	0.445	10	30		ACEERN
C#C[C@H](C=C)O[C@@H]1CC(=O)N1	238120026	573794215	/nfs/dbraw/zinc/79/42/15/573794215.db2.gz	DKEFWOQYVFDJLT-HTRCEHHLSA-N	0	0	151.165	0.037	10	30		ACEERN
NC1=CC(=O)C(Cl)=CC1=O	100293868	573794388	/nfs/dbraw/zinc/79/43/88/573794388.db2.gz	BGJHAQFMTRZFET-UHFFFAOYSA-N	0	0	157.556	0.104	10	30		ACEERN
COC(=O)[C@H](C#N)NC(C)C	84180696	573794457	/nfs/dbraw/zinc/79/44/57/573794457.db2.gz	INTSSAWLJCEAOQ-LURJTMIESA-N	0	0	156.185	0.050	10	30		ACEERN
CC(C)C1(CC#N)NCCCN1	238103151	573794566	/nfs/dbraw/zinc/79/45/66/573794566.db2.gz	NOEOURLOVXQCRK-UHFFFAOYSA-N	0	0	167.256	0.835	10	30		ACEERN
Cc1nnc(N=[N+]=[N-])nn1	238520911	573794704	/nfs/dbraw/zinc/79/47/04/573794704.db2.gz	BJHUGUDBXOYMKQ-UHFFFAOYSA-N	0	0	137.106	0.517	10	30		ACEERN
CON=C(CO)[C@@H](O)c1ccccc1	308441266	573794901	/nfs/dbraw/zinc/79/49/01/573794901.db2.gz	FBPQAKBOENLBFL-JTQLQIEISA-N	0	0	195.218	0.715	10	30		ACEERN
CN1CCN(CC=O)c2ncccc21	107233239	573795109	/nfs/dbraw/zinc/79/51/09/573795109.db2.gz	BDXWXWCEOQOWFW-UHFFFAOYSA-N	0	0	191.234	0.537	10	30		ACEERN
C=CCCO[C@H](CO)COC(C)=O	215410887	573795144	/nfs/dbraw/zinc/79/51/44/573795144.db2.gz	AIVVDEMFXYZFKX-SECBINFHSA-N	0	0	188.223	0.503	10	30		ACEERN
CC(=O)[C@]1(CC=O)CCOC1=O	238102733	573795171	/nfs/dbraw/zinc/79/51/71/573795171.db2.gz	IXBQKQLNODPFEW-QMMMGPOBSA-N	0	0	170.164	0.098	10	30		ACEERN
CN(N=C[C@H](O)CO)c1ccccc1	308441264	573795428	/nfs/dbraw/zinc/79/54/28/573795428.db2.gz	FBNLMOQNXVYVCL-JTQLQIEISA-N	0	0	194.234	0.462	10	30		ACEERN
C#CCNC=CC(=O)C(F)F	238520237	573795521	/nfs/dbraw/zinc/79/55/21/573795521.db2.gz	OJRKJCOOTOMHAV-HWKANZROSA-N	0	0	159.135	0.557	10	30		ACEERN
CCOCCN1CC[C@H](C#N)CC1=O	258949443	573795680	/nfs/dbraw/zinc/79/56/80/573795680.db2.gz	ANSAXSCPGIGCLQ-VIFPVBQESA-N	0	0	196.250	0.785	10	30		ACEERN
C=C(C)C[C@H]1NCCCOC1=O	238104005	573795718	/nfs/dbraw/zinc/79/57/18/573795718.db2.gz	BYOGIJOQRYCZSI-MRVPVSSYSA-N	0	0	169.224	0.858	10	30		ACEERN
C/C(C#CC#C/C(C)=C\CO)=C/CO	308440671	573795869	/nfs/dbraw/zinc/79/58/69/573795869.db2.gz	DMRNHZYOSYVTBN-OXAWKVHCSA-N	0	0	190.242	0.870	10	30		ACEERN
CNC(N)=CC(=O)C(F)(F)F	100294412	573795924	/nfs/dbraw/zinc/79/59/24/573795924.db2.gz	BNRIGVVLTMGTKS-RQOWECAXSA-N	0	0	168.118	0.137	10	30		ACEERN
C#C[C@](C)(O)CCC(C)=O	238103685	573796012	/nfs/dbraw/zinc/79/60/12/573796012.db2.gz	YPXFCHRUDSZOHX-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
C=CCNC(=O)N(CC)C[C@H](C)O	308442138	573796100	/nfs/dbraw/zinc/79/61/00/573796100.db2.gz	ZGAOQZJHIFJDGE-QMMMGPOBSA-N	0	0	186.255	0.585	10	30		ACEERN
CC#CCON=C(N)[C@H](C)OCC	308441477	573796240	/nfs/dbraw/zinc/79/62/40/573796240.db2.gz	ZACPDCBZECMTQQ-QMMMGPOBSA-N	0	0	184.239	0.724	10	30		ACEERN
C=C(C)[C@@H]1COCC[C@@H]1O	238127995	573804484	/nfs/dbraw/zinc/80/44/84/573804484.db2.gz	MGOHRXPVYKHRSG-YUMQZZPRSA-N	0	0	142.198	0.960	10	30		ACEERN
C#Cc1cc(CO)cnc1C	209741365	573804494	/nfs/dbraw/zinc/80/44/94/573804494.db2.gz	PGVMKWWXXFKNSL-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=C[C@H]1CCc2nc[nH]c(=O)c21	118469795	573804511	/nfs/dbraw/zinc/80/45/11/573804511.db2.gz	VMMDSUGFHNYXQL-LURJTMIESA-N	0	0	162.192	0.986	10	30		ACEERN
C=CS(=O)(=O)c1cc(C#N)ncn1	306182140	573804525	/nfs/dbraw/zinc/80/45/25/573804525.db2.gz	UDFRAFXFDZZRSS-UHFFFAOYSA-N	0	0	195.203	0.265	10	30		ACEERN
C#CCN(C)[C@H](C(=O)OC)C1CC1	308439040	573803821	/nfs/dbraw/zinc/80/38/21/573803821.db2.gz	YDALEOCNXAODPH-VIFPVBQESA-N	0	0	181.235	0.503	10	30		ACEERN
CN(CCCC#N)Cc1ncon1	308439463	573803859	/nfs/dbraw/zinc/80/38/59/573803859.db2.gz	YHDYNKKWTYFFCR-UHFFFAOYSA-N	0	0	180.211	0.805	10	30		ACEERN
O=C(CS)NC[C@@H]1CCC[C@@H]1O	84239515	573803864	/nfs/dbraw/zinc/80/38/64/573803864.db2.gz	FZEQBZAQBDQXDH-BQBZGAKWSA-N	0	0	189.280	0.193	10	30		ACEERN
C=C(C)[C@@H]1COCC[C@H]1O	238128022	573803927	/nfs/dbraw/zinc/80/39/27/573803927.db2.gz	MGOHRXPVYKHRSG-JGVFFNPUSA-N	0	0	142.198	0.960	10	30		ACEERN
C[Si](C)(C)C#C[C@@H]1O[C@H]1C=O	238515846	573803929	/nfs/dbraw/zinc/80/39/29/573803929.db2.gz	ARWCJISVAQQTSD-YUMQZZPRSA-N	0	0	168.268	0.834	10	30		ACEERN
C[Si](C)(C)C#C[C@@H]1O[C@@H]1C=O	238515816	573804034	/nfs/dbraw/zinc/80/40/34/573804034.db2.gz	ARWCJISVAQQTSD-JGVFFNPUSA-N	0	0	168.268	0.834	10	30		ACEERN
CCC=C1OC(=O)C(O)=C1C(=O)OC	258959468	573804142	/nfs/dbraw/zinc/80/41/42/573804142.db2.gz	BWKJKXAKCWJFER-UHFFFAOYSA-N	0	0	198.174	0.340	10	30		ACEERN
C[C@@H](C#N)CN1C(=O)C[C@@H](C)C1=O	108665041	573804161	/nfs/dbraw/zinc/80/41/61/573804161.db2.gz	ZXWVSAXRRRMQPX-NKWVEPMBSA-N	0	0	180.207	0.541	10	30		ACEERN
CC/C=C/C(=O)N(CC#N)CC#N	308438995	573804211	/nfs/dbraw/zinc/80/42/11/573804211.db2.gz	YAEHQFOBGHEBKK-ONEGZZNKSA-N	0	0	177.207	0.828	10	30		ACEERN
Cn1nnc(-c2ccc(CC#N)cc2)n1	214968794	573804284	/nfs/dbraw/zinc/80/42/84/573804284.db2.gz	RTSKCLYJJKUSKD-UHFFFAOYSA-N	0	0	199.217	0.943	10	30		ACEERN
CC(C)(C)C(=O)ON1CCC[C@@H]1O	238128509	573804350	/nfs/dbraw/zinc/80/43/50/573804350.db2.gz	OMUCPZWLNHZUDX-ZETCQYMHSA-N	0	0	187.239	0.905	10	30		ACEERN
Cc1cc(C/C(N)=N/O)n(C)n1	84244873	573805238	/nfs/dbraw/zinc/80/52/38/573805238.db2.gz	YNDLMUQAIUVSKN-UHFFFAOYSA-N	0	0	168.200	0.017	10	30		ACEERN
CC(C)C[C@@H]([NH3+])C#CCC(=O)[O-]	238135409	573805255	/nfs/dbraw/zinc/80/52/55/573805255.db2.gz	HBTUCCPZIXVQJV-QMMMGPOBSA-N	0	0	169.224	0.838	10	30		ACEERN
N#CCNC[C@@H]1CCC[C@H]1O	84237631	573804552	/nfs/dbraw/zinc/80/45/52/573804552.db2.gz	VMNYGUUROCLWON-JGVFFNPUSA-N	0	0	154.213	0.261	10	30		ACEERN
C[C@@H]1C(=O)O[C@@]2(C#CC=O)CCC[C@@H]12	238516588	573804683	/nfs/dbraw/zinc/80/46/83/573804683.db2.gz	MNMCXQCHHYKUPX-ATZCPNFKSA-N	0	0	192.214	0.921	10	30		ACEERN
COC(=O)[C@H](CC(C)C)NCC#N	43435540	573804704	/nfs/dbraw/zinc/80/47/04/573804704.db2.gz	LTSDBCHPBHRKDO-QMMMGPOBSA-N	0	0	184.239	0.687	10	30		ACEERN
C=C[C@@H]1C(=O)C[C@@H]2OC(=O)C[C@H]21	238128341	573804716	/nfs/dbraw/zinc/80/47/16/573804716.db2.gz	VRJBVXFWFHROJF-HAFWLYHUSA-N	0	0	166.176	0.693	10	30		ACEERN
CCc1nc(C(=O)OCC#N)co1	308443522	573804725	/nfs/dbraw/zinc/80/47/25/573804725.db2.gz	AEQVYFSFCZHNQU-UHFFFAOYSA-N	0	0	180.163	0.917	10	30		ACEERN
Cc1cc(CN(C)CC#N)n(C)n1	84244944	573804756	/nfs/dbraw/zinc/80/47/56/573804756.db2.gz	OYNUSZBEXWIGDK-UHFFFAOYSA-N	0	0	178.239	0.684	10	30		ACEERN
C=C(C)[C@@H]1CN[C@H]2OC(=O)C[C@H]21	238127811	573804766	/nfs/dbraw/zinc/80/47/66/573804766.db2.gz	URAFYSGYGFNVTR-ZKWXMUAHSA-N	0	0	167.208	0.671	10	30		ACEERN
C=C[C@H]1C[C@H]2C=CC(=O)N2C1=O	238127659	573804805	/nfs/dbraw/zinc/80/48/05/573804805.db2.gz	ONWIPALZJHLCQM-NKWVEPMBSA-N	0	0	163.176	0.486	10	30		ACEERN
C[C@@H](C#N)N(C)C(=O)c1cnco1	259570928	573804933	/nfs/dbraw/zinc/80/49/33/573804933.db2.gz	DHDPPUHLXMMVSI-LURJTMIESA-N	0	0	179.179	0.659	10	30		ACEERN
CC(C)(C)C(=O)ON1CCC[C@H]1O	238128572	573804941	/nfs/dbraw/zinc/80/49/41/573804941.db2.gz	OMUCPZWLNHZUDX-SSDOTTSWSA-N	0	0	187.239	0.905	10	30		ACEERN
COC(C)(C)CC=NN[C@H](C)CO	308439004	573805033	/nfs/dbraw/zinc/80/50/33/573805033.db2.gz	YARBZGVUPPZCQL-MRVPVSSYSA-N	0	0	188.271	0.758	10	30		ACEERN
C#CCN(C)[C@@H](C(=O)OC)C1CC1	308439039	573805066	/nfs/dbraw/zinc/80/50/66/573805066.db2.gz	YDALEOCNXAODPH-SECBINFHSA-N	0	0	181.235	0.503	10	30		ACEERN
N#C[C@H]1CNC(=O)N2CCSC[C@@H]12	259570836	573805072	/nfs/dbraw/zinc/80/50/72/573805072.db2.gz	JGSUZRZVYXIJHN-BQBZGAKWSA-N	0	0	197.263	0.267	10	30		ACEERN
N#CCNC[C@H]1CCC[C@@H]1O	84237633	573805106	/nfs/dbraw/zinc/80/51/06/573805106.db2.gz	VMNYGUUROCLWON-SFYZADRCSA-N	0	0	154.213	0.261	10	30		ACEERN
N#CCC[C@H]1COCC[C@@H]1O	259572032	573806779	/nfs/dbraw/zinc/80/67/79/573806779.db2.gz	JKGKTEMCKSRDAA-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
CN(CCC#N)CCCC(=O)N(C)C	43453336	573806881	/nfs/dbraw/zinc/80/68/81/573806881.db2.gz	NDNVVARFSMPIPW-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
N#CCOC(=O)NC(F)(F)F	238515653	573806910	/nfs/dbraw/zinc/80/69/10/573806910.db2.gz	VPXOZNFJKITAIW-UHFFFAOYSA-N	0	0	168.074	0.756	10	30		ACEERN
C#Cc1ncc(CO)cc1C	209746822	573806918	/nfs/dbraw/zinc/80/69/18/573806918.db2.gz	GNGCYZZGHJXRKM-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
O=C[C@H](O)c1ccccc1	100495577	573807015	/nfs/dbraw/zinc/80/70/15/573807015.db2.gz	JCISRQNKHZNVHJ-QMMMGPOBSA-N	0	0	136.150	0.919	10	30		ACEERN
C=C[C@H]1CC(=O)O[C@H]1C=O	238120567	573807054	/nfs/dbraw/zinc/80/70/54/573807054.db2.gz	QZOPOHZMXANTOZ-WDSKDSINSA-N	0	0	140.138	0.303	10	30		ACEERN
Cc1cc2nc(C#N)ccn2n1	238516212	573807078	/nfs/dbraw/zinc/80/70/78/573807078.db2.gz	GCQOXQVDAHRHKR-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
C[Si](C)(C)C#C[C@H]1O[C@@H]1C=O	238516682	573807096	/nfs/dbraw/zinc/80/70/96/573807096.db2.gz	ARWCJISVAQQTSD-HTQZYQBOSA-N	0	0	168.268	0.834	10	30		ACEERN
C[Si](C)(C)C#C[C@H]1CC1(CO)CO	238516346	573807308	/nfs/dbraw/zinc/80/73/08/573807308.db2.gz	UWBJPFQZNITVOM-VIFPVBQESA-N	0	0	198.338	0.858	10	30		ACEERN
Cc1cc(C[C@@H](C#N)CO)n(C)n1	84268093	573807445	/nfs/dbraw/zinc/80/74/45/573807445.db2.gz	ONHKWSDGJOFSND-QMMMGPOBSA-N	0	0	179.223	0.403	10	30		ACEERN
C#Cc1nc(N)ccc1C	209746704	573807551	/nfs/dbraw/zinc/80/75/51/573807551.db2.gz	PLTMTDREDGFUGL-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
Cc1cc(C[C@@H]2CO2)on1	238529638	573808366	/nfs/dbraw/zinc/80/83/66/573808366.db2.gz	BLYILNLYGKUCMN-SSDOTTSWSA-N	0	0	139.154	0.924	10	30		ACEERN
C=C[C@H]1CCO[C@H]1C=O	238121796	573808372	/nfs/dbraw/zinc/80/83/72/573808372.db2.gz	GPKRHHGNUGLVEA-BQBZGAKWSA-N	0	0	126.155	0.776	10	30		ACEERN
C=C(C(=O)OC)[C@H](O)c1cccn1C	238354317	573807706	/nfs/dbraw/zinc/80/77/06/573807706.db2.gz	VWUNXKWYNQJVDP-VIFPVBQESA-N	0	0	195.218	0.788	10	30		ACEERN
C#Cc1ncc(N)cc1C	209746858	573808088	/nfs/dbraw/zinc/80/80/88/573808088.db2.gz	BXNNMQBDNKHVOV-UHFFFAOYSA-N	0	0	132.166	0.954	10	30		ACEERN
CCN(C)c1cc(C#N)ncn1	258929971	573808154	/nfs/dbraw/zinc/80/81/54/573808154.db2.gz	XJSKHESZEMPUAT-UHFFFAOYSA-N	0	0	162.196	0.804	10	30		ACEERN
C=C[C@](C)(O)C(C)(C)CO	238121137	573810980	/nfs/dbraw/zinc/81/09/80/573810980.db2.gz	YZJGBRYXIWTHPA-QMMMGPOBSA-N	0	0	144.214	0.942	10	30		ACEERN
C=C[C@H]1CCO[C@@H]1C=O	238121749	573811002	/nfs/dbraw/zinc/81/10/02/573811002.db2.gz	GPKRHHGNUGLVEA-NKWVEPMBSA-N	0	0	126.155	0.776	10	30		ACEERN
C#Cc1nc(N)c(C)cc1O	209746531	573810279	/nfs/dbraw/zinc/81/02/79/573810279.db2.gz	YSWRGQIZKLGMAI-UHFFFAOYSA-N	0	0	148.165	0.659	10	30		ACEERN
C#Cc1nc(N)cc(C)c1O	209746976	573810299	/nfs/dbraw/zinc/81/02/99/573810299.db2.gz	LNTBDRXKKTWLGA-UHFFFAOYSA-N	0	0	148.165	0.659	10	30		ACEERN
C#Cc1nccc(C)c1CO	209744902	573810326	/nfs/dbraw/zinc/81/03/26/573810326.db2.gz	BWHICLDFEJGVOE-UHFFFAOYSA-N	0	0	147.177	0.864	10	30		ACEERN
C=CC[NH2+][C@]1(C(=O)[O-])C[C@@H](C)N(C)C1	127280372	573810388	/nfs/dbraw/zinc/81/03/88/573810388.db2.gz	XSTNMHLOASEAMM-PSASIEDQSA-N	0	0	198.266	0.309	10	30		ACEERN
CC(C)N1C(=O)CCCN1CCC=O	257882508	573810452	/nfs/dbraw/zinc/81/04/52/573810452.db2.gz	SETKKGXAIQKNEX-UHFFFAOYSA-N	0	0	198.266	0.823	10	30		ACEERN
C#Cc1cc(C)c(N)c(N)n1	209745819	573810488	/nfs/dbraw/zinc/81/04/88/573810488.db2.gz	OZTDYGAWBUXZMQ-UHFFFAOYSA-N	0	0	147.181	0.536	10	30		ACEERN
CC=C1CCC(C=O)=C1O	238121868	573810545	/nfs/dbraw/zinc/81/05/45/573810545.db2.gz	GIHTZXNGTASTHK-BQBZGAKWSA-N	0	0	138.166	0.967	10	30		ACEERN
C=C[C@H]1C[C@@]12COC(=O)N2	238123239	573810557	/nfs/dbraw/zinc/81/05/57/573810557.db2.gz	ODONFSCHCTVBNT-CAHLUQPWSA-N	0	0	139.154	0.671	10	30		ACEERN
CCn1nc2c(c1C#N)CNC2	258430143	573810568	/nfs/dbraw/zinc/81/05/68/573810568.db2.gz	CTDALJDFXLRFHA-UHFFFAOYSA-N	0	0	162.196	0.378	10	30		ACEERN
CC(=O)C[C@@]1(O)OC(C)=CC1=O	238123914	573810685	/nfs/dbraw/zinc/81/06/85/573810685.db2.gz	LNXFRHYGBDGEPX-MRVPVSSYSA-N	0	0	170.164	0.157	10	30		ACEERN
C=CCON=C(N)c1cnn(C)c1	393591120	573810882	/nfs/dbraw/zinc/81/08/82/573810882.db2.gz	PLCHZBIEYBGGIS-UHFFFAOYSA-N	0	0	180.211	0.453	10	30		ACEERN
C#C[C@H](O)/C=C/COC(C)=O	238133834	573813787	/nfs/dbraw/zinc/81/37/87/573813787.db2.gz	FRMDXDYUTNPAGN-ZJELKQJVSA-N	0	0	154.165	0.100	10	30		ACEERN
CC(=O)C[C@](C)(O)CC#N	238133209	573813830	/nfs/dbraw/zinc/81/38/30/573813830.db2.gz	WGQPCQUBTHDNDK-SSDOTTSWSA-N	0	0	141.170	0.630	10	30		ACEERN
[NH3+][C@@H](S)C1CCOCC1	259198610	573813855	/nfs/dbraw/zinc/81/38/55/573813855.db2.gz	DHLYBTYGGVNBBS-LURJTMIESA-N	0	0	147.243	0.628	10	30		ACEERN
CC(=O)[C@@H](C#N)[C@@](C)(O)CC#N	238134423	573813916	/nfs/dbraw/zinc/81/39/16/573813916.db2.gz	YUTIHQUUFCWXGS-SFYZADRCSA-N	0	0	166.180	0.380	10	30		ACEERN
O=C[C@H](O)Cc1ccc(O)cc1	87180023	573813932	/nfs/dbraw/zinc/81/39/32/573813932.db2.gz	ZRJRRCZCEKVYKA-SECBINFHSA-N	0	0	166.176	0.495	10	30		ACEERN
O=CCc1nc([C@@H]2CCCCN2)no1	258140341	573814081	/nfs/dbraw/zinc/81/40/81/573814081.db2.gz	VKAVFBOSPQQOFN-ZETCQYMHSA-N	0	0	195.222	0.626	10	30		ACEERN
C=C(C)[C@@](C)([NH3+])C(=O)[O-]	238133196	573814145	/nfs/dbraw/zinc/81/41/45/573814145.db2.gz	QHBVNYZVFCCTNA-ZCFIWIBFSA-N	0	0	129.159	0.365	10	30		ACEERN
Cn1cnc2c1C[C@@H](C=O)CC2	238521918	573814150	/nfs/dbraw/zinc/81/41/50/573814150.db2.gz	DYKREDGDFJANIX-ZETCQYMHSA-N	0	0	164.208	0.724	10	30		ACEERN
C=CC[C@@H](C)[C@H](O)CS(C)(=O)=O	715012197	573814194	/nfs/dbraw/zinc/81/41/94/573814194.db2.gz	YFWZKBANHKICRM-HTQZYQBOSA-N	0	0	192.280	0.604	10	30		ACEERN
O=C[C@@H](O)Cc1cccc(O)c1	87180016	573814234	/nfs/dbraw/zinc/81/42/34/573814234.db2.gz	GNLMOPMZTQBMKT-VIFPVBQESA-N	0	0	166.176	0.495	10	30		ACEERN
N#C[C@H]1Cc2nc3c(n2C1)COCC3	259622416	573814326	/nfs/dbraw/zinc/81/43/26/573814326.db2.gz	GVJSHUNLSLVWRR-SSDOTTSWSA-N	0	0	189.218	0.652	10	30		ACEERN
C[C@]12CC[C@@H](C=O)[C@@]1(O)CCC2=O	238522103	573814445	/nfs/dbraw/zinc/81/44/45/573814445.db2.gz	HZDVMOCKUWFAQJ-SFGNSQDASA-N	0	0	182.219	0.696	10	30		ACEERN
CC(=O)C1C(=O)C=C(C)C1=O	238124118	573814468	/nfs/dbraw/zinc/81/44/68/573814468.db2.gz	SVZYWTCJGDQJEM-UHFFFAOYSA-N	0	0	152.149	0.917	10	30		ACEERN
CC(C)[C@H](C#N)n1ncc(N)n1	259572281	573823890	/nfs/dbraw/zinc/82/38/90/573823890.db2.gz	DINSMWDNQDNPBN-LURJTMIESA-N	0	0	165.200	0.581	10	30		ACEERN
O=CC#CC1CCC1	258149239	573823371	/nfs/dbraw/zinc/82/33/71/573823371.db2.gz	KGIBQYIZFCWNIQ-UHFFFAOYSA-N	0	0	108.140	0.989	10	30		ACEERN
Cc1cc(-n2nncc2C#N)no1	259622825	573823384	/nfs/dbraw/zinc/82/33/84/573823384.db2.gz	HYGMYPUWXHQKTA-UHFFFAOYSA-N	0	0	175.151	0.435	10	30		ACEERN
CC(=O)OC(C)(C)C#CC#CCO	238131189	573823421	/nfs/dbraw/zinc/82/34/21/573823421.db2.gz	ICWHNOXAZAQEQO-UHFFFAOYSA-N	0	0	180.203	0.327	10	30		ACEERN
C=C(C)[C@@H]1OC[C@@H](CO)O1	238130137	573823461	/nfs/dbraw/zinc/82/34/61/573823461.db2.gz	YJRUKBFARVCIIU-RNFRBKRXSA-N	0	0	144.170	0.296	10	30		ACEERN
CC(=O)[C@@](C)(C#N)CC(C)(CO)CO	308754528	573823470	/nfs/dbraw/zinc/82/34/70/573823470.db2.gz	VSTUHHOZJTWWCS-SNVBAGLBSA-N	0	0	199.250	0.486	10	30		ACEERN
Cc1cnc(N(C)CC#N)nc1	259572130	573823478	/nfs/dbraw/zinc/82/34/78/573823478.db2.gz	VFXAEBUXNRMRCQ-UHFFFAOYSA-N	0	0	162.196	0.745	10	30		ACEERN
C=C(C)[C@H](O)C(C)(C)CO	238139883	573823507	/nfs/dbraw/zinc/82/35/07/573823507.db2.gz	RCGYMBJQNKYTPS-ZETCQYMHSA-N	0	0	144.214	0.942	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1nccnc1C#N	306938291	573823575	/nfs/dbraw/zinc/82/35/75/573823575.db2.gz	GKHAYEIHZMAXPZ-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C=C[C@@H](O)[C@H](O)[C@@H](O)c1ccccc1	308444950	573823605	/nfs/dbraw/zinc/82/36/05/573823605.db2.gz	KUYBENQUYDMLFZ-VWYCJHECSA-N	0	0	194.230	0.628	10	30		ACEERN
COC(=O)c1cncc(OC)c1C#N	306934568	573823842	/nfs/dbraw/zinc/82/38/42/573823842.db2.gz	HBECFINPUFQSPI-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
CC(C)=C1C(=O)C=C[C@H]1O	238130752	573823230	/nfs/dbraw/zinc/82/32/30/573823230.db2.gz	JPCFSCVKTOKTHY-HTRCEHHLSA-N	0	0	138.166	0.679	10	30		ACEERN
CC(C)(C)[C@@H](C=O)N1CCOCC1	238130554	573826079	/nfs/dbraw/zinc/82/60/79/573826079.db2.gz	JTNQQPWNAAVZAF-SECBINFHSA-N	0	0	185.267	0.932	10	30		ACEERN
CCCNC(=O)[C@H](C)N[C@H](C)C#N	43515454	573826122	/nfs/dbraw/zinc/82/61/22/573826122.db2.gz	UZEBXGDYOPANDL-SFYZADRCSA-N	0	0	183.255	0.403	10	30		ACEERN
COC[C@H](C)C(=O)OC[C@H](C)C#N	308444575	573826184	/nfs/dbraw/zinc/82/61/84/573826184.db2.gz	ATAZHYKPYUUDFV-SFYZADRCSA-N	0	0	185.223	0.972	10	30		ACEERN
Cc1cc(C#N)nc2nc(C=O)nn12	259622822	573826295	/nfs/dbraw/zinc/82/62/95/573826295.db2.gz	GXGQTLJBNHJQLO-UHFFFAOYSA-N	0	0	187.162	0.117	10	30		ACEERN
C/C=C\CN1CCO[C@@H](C#N)C1	227564472	573826396	/nfs/dbraw/zinc/82/63/96/573826396.db2.gz	QLHLGMHSSOIHLX-XADBCAIWSA-N	0	0	166.224	0.787	10	30		ACEERN
C=C[C@@H](CO)NCc1nccc(C)n1	717560083	573826439	/nfs/dbraw/zinc/82/64/39/573826439.db2.gz	CXUSWIQSTBUVIW-VIFPVBQESA-N	0	0	193.250	0.422	10	30		ACEERN
N#C[C@H]1CNC[C@H](C2CC2)O1	87204705	573826450	/nfs/dbraw/zinc/82/64/50/573826450.db2.gz	FFKZCWDTEYZEOI-JGVFFNPUSA-N	0	0	152.197	0.277	10	30		ACEERN
CC(C)[C@@H](C#N)n1ncc(N)n1	259572283	573826580	/nfs/dbraw/zinc/82/65/80/573826580.db2.gz	DINSMWDNQDNPBN-ZCFIWIBFSA-N	0	0	165.200	0.581	10	30		ACEERN
O=CC(F)(F)C1COC1	258431483	573826735	/nfs/dbraw/zinc/82/67/35/573826735.db2.gz	CZHIYCBZAFRJDW-UHFFFAOYSA-N	0	0	136.097	0.467	10	30		ACEERN
CC[C@@H](C=O)COC	84324927	573826740	/nfs/dbraw/zinc/82/67/40/573826740.db2.gz	INIMGASQGGJEKZ-LURJTMIESA-N	0	0	116.160	0.858	10	30		ACEERN
C=C(C)[C@H]1C(=O)C[C@H]2CC(=O)N21	238129718	573826752	/nfs/dbraw/zinc/82/67/52/573826752.db2.gz	WZFQTTJBSKRNBC-RCOVLWMOSA-N	0	0	165.192	0.505	10	30		ACEERN
CC#CCC[C@@H](NN)c1cn(C)nn1	308445660	573826772	/nfs/dbraw/zinc/82/67/72/573826772.db2.gz	AGAKFTBBMOLKBW-MRVPVSSYSA-N	0	0	193.254	0.123	10	30		ACEERN
CCC(CC)C(=O)C(C#N)C(N)=O	308444757	573826803	/nfs/dbraw/zinc/82/68/03/573826803.db2.gz	AVKDUDMAELBOPB-ZETCQYMHSA-N	0	0	182.223	0.617	10	30		ACEERN
C=C(C)[C@H]1COCC[C@H]1O	238148980	573830243	/nfs/dbraw/zinc/83/02/43/573830243.db2.gz	MGOHRXPVYKHRSG-HTQZYQBOSA-N	0	0	142.198	0.960	10	30		ACEERN
O=C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1CO	143493559	573830244	/nfs/dbraw/zinc/83/02/44/573830244.db2.gz	WRALLPPSFJWKGU-XGEHTFHBSA-N	0	0	152.193	0.616	10	30		ACEERN
O=CCCC(=O)NC[C@H]1CCCO1	393592824	573830295	/nfs/dbraw/zinc/83/02/95/573830295.db2.gz	YNBAJLHLSDHPQV-MRVPVSSYSA-N	0	0	185.223	0.261	10	30		ACEERN
Cn1cnc([C@H](N)CC#N)c1	238526890	573830306	/nfs/dbraw/zinc/83/03/06/573830306.db2.gz	VYZKUQSZKVPBSB-ZCFIWIBFSA-N	0	0	150.185	0.334	10	30		ACEERN
COC(=O)c1nc(C#N)ccc1OC	306724880	573830310	/nfs/dbraw/zinc/83/03/10/573830310.db2.gz	VUXFCHIDWLOMGH-UHFFFAOYSA-N	0	0	192.174	0.748	10	30		ACEERN
CC(=O)N1CC(S)C1	238148500	573830311	/nfs/dbraw/zinc/83/03/11/573830311.db2.gz	ZFBUNXVBIVPCOK-UHFFFAOYSA-N	0	0	131.200	0.147	10	30		ACEERN
CC[C@@]1(C)CO[C@@H](C#N)CN1	87204734	573830349	/nfs/dbraw/zinc/83/03/49/573830349.db2.gz	MPSPYPKQGQGPBE-YUMQZZPRSA-N	0	0	154.213	0.667	10	30		ACEERN
N#C[C@@H]1CNC[C@H](C2CC2)O1	87204710	573830627	/nfs/dbraw/zinc/83/06/27/573830627.db2.gz	FFKZCWDTEYZEOI-HTQZYQBOSA-N	0	0	152.197	0.277	10	30		ACEERN
C[C@H](C#N)NCCn1cccn1	43515365	573830667	/nfs/dbraw/zinc/83/06/67/573830667.db2.gz	VXFCHKOZCMNAPS-MRVPVSSYSA-N	0	0	164.212	0.385	10	30		ACEERN
N#CC[C@@H]1CCOCC[C@H]1O	258431956	573830673	/nfs/dbraw/zinc/83/06/73/573830673.db2.gz	DBMMTUGNWKPCDA-HTQZYQBOSA-N	0	0	155.197	0.688	10	30		ACEERN
Cc1ccc([C@@H](O)[C@H](N)C#N)o1	259573883	573830679	/nfs/dbraw/zinc/83/06/79/573830679.db2.gz	DODFFKKPVWYEFX-SVRRBLITSA-N	0	0	166.180	0.472	10	30		ACEERN
C#CCONC/C=C(/C)C(=O)OC	308446009	573830722	/nfs/dbraw/zinc/83/07/22/573830722.db2.gz	BDBLMKHGFQLKGH-YVMONPNESA-N	0	0	183.207	0.260	10	30		ACEERN
CCc1ncc(CC=O)o1	258143713	573830745	/nfs/dbraw/zinc/83/07/45/573830745.db2.gz	PZQWNXHPZRJHDT-UHFFFAOYSA-N	0	0	139.154	0.978	10	30		ACEERN
N#CC1=NN2CCC[C@@H]2C1	18433082	573830874	/nfs/dbraw/zinc/83/08/74/573830874.db2.gz	MPSUUEANFXGZGJ-SSDOTTSWSA-N	0	0	135.170	0.734	10	30		ACEERN
CC[C@@H]1CO[C@H](C#N)CN1	87204500	573830886	/nfs/dbraw/zinc/83/08/86/573830886.db2.gz	PCGDCVVSNDRPLO-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
O=C[C@]1(F)CCOC1	238531622	573830964	/nfs/dbraw/zinc/83/09/64/573830964.db2.gz	FODVNOLDHBVXCH-RXMQYKEDSA-N	0	0	118.107	0.314	10	30		ACEERN
Cn1cnc([C@@H](N)CC#N)c1	238526845	573830971	/nfs/dbraw/zinc/83/09/71/573830971.db2.gz	VYZKUQSZKVPBSB-LURJTMIESA-N	0	0	150.185	0.334	10	30		ACEERN
N#Cc1ccnc(N2C[C@H]3C[C@H]3C2)n1	306723291	573831102	/nfs/dbraw/zinc/83/11/02/573831102.db2.gz	RHCLLSNFQDHTBR-OCAPTIKFSA-N	0	0	186.218	0.804	10	30		ACEERN
CC[C@H]1CO[C@@H](C#N)CN1	87204511	573831127	/nfs/dbraw/zinc/83/11/27/573831127.db2.gz	PCGDCVVSNDRPLO-BQBZGAKWSA-N	0	0	140.186	0.277	10	30		ACEERN
CN(CC=O)Cc1cc[nH]c1	258965031	573831149	/nfs/dbraw/zinc/83/11/49/573831149.db2.gz	WIGDFNAVANJZGW-UHFFFAOYSA-N	0	0	152.197	0.645	10	30		ACEERN
C=CCn1c(N)c(C)c(=O)[nH]c1=S	238527017	573831154	/nfs/dbraw/zinc/83/11/54/573831154.db2.gz	QFVVREKDNJRKLB-UHFFFAOYSA-N	0	0	197.263	0.983	10	30		ACEERN
CC[C@]1(C)CO[C@@H](C#N)CN1	87204731	573831190	/nfs/dbraw/zinc/83/11/90/573831190.db2.gz	MPSPYPKQGQGPBE-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
CCn1nc(C#N)c2c1CCN(C)C2	257885295	573831240	/nfs/dbraw/zinc/83/12/40/573831240.db2.gz	WCZNNOZLRPQFFM-UHFFFAOYSA-N	0	0	190.250	0.763	10	30		ACEERN
CC(C)[C@H]1CO[C@H](C#N)CN1	87204923	573831253	/nfs/dbraw/zinc/83/12/53/573831253.db2.gz	BBUIHXYUZRMNPV-HTQZYQBOSA-N	0	0	154.213	0.523	10	30		ACEERN
COCC(=O)N(CC#N)C(C)(C)C	308451021	573831309	/nfs/dbraw/zinc/83/13/09/573831309.db2.gz	DKSKOCLHEWHSSC-UHFFFAOYSA-N	0	0	184.239	0.783	10	30		ACEERN
C=CCNc1ncn(C)c1C(N)=O	238526646	573831680	/nfs/dbraw/zinc/83/16/80/573831680.db2.gz	JQAQTBDOYIGPDY-UHFFFAOYSA-N	0	0	180.211	0.117	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)C(=O)N(C)C	43541000	573831711	/nfs/dbraw/zinc/83/17/11/573831711.db2.gz	ZUKVKNROTMJDGF-HTQZYQBOSA-N	0	0	183.255	0.355	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)C(=O)NC	43540978	573831814	/nfs/dbraw/zinc/83/18/14/573831814.db2.gz	HMRAESMCURFFDT-NKWVEPMBSA-N	0	0	169.228	0.013	10	30		ACEERN
CC(C)CN(CC(N)=O)[C@@H](C)C#N	43522384	573831929	/nfs/dbraw/zinc/83/19/29/573831929.db2.gz	RSJILBZVXOMTQQ-QMMMGPOBSA-N	0	0	183.255	0.342	10	30		ACEERN
CCCNC(=O)[C@H](C)N[C@@H](C#N)CC	43541134	573831969	/nfs/dbraw/zinc/83/19/69/573831969.db2.gz	FMGVQOPQJLEXED-DTWKUNHWSA-N	0	0	197.282	0.793	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](C)C(=O)NC	43540977	573831997	/nfs/dbraw/zinc/83/19/97/573831997.db2.gz	HMRAESMCURFFDT-BQBZGAKWSA-N	0	0	169.228	0.013	10	30		ACEERN
CC[C@@H](C#N)NCc1cnn(C)c1	43540889	573832052	/nfs/dbraw/zinc/83/20/52/573832052.db2.gz	LBBYUORWCBDUEX-VIFPVBQESA-N	0	0	178.239	0.812	10	30		ACEERN
CCCN(CC(=O)N(C)C)[C@H](C)C#N	43522256	573832109	/nfs/dbraw/zinc/83/21/09/573832109.db2.gz	FWLWYWJERYGZJP-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
CC(C)Nc1c(NC(C)C)c(=O)c1=O	238146806	573832168	/nfs/dbraw/zinc/83/21/68/573832168.db2.gz	VLGCYKIWPBDJBA-GIRFKFFRSA-N	0	0	196.250	0.354	10	30		ACEERN
N#CC[C@H]1CCOCC[C@@H]1O	258431985	573832203	/nfs/dbraw/zinc/83/22/03/573832203.db2.gz	DBMMTUGNWKPCDA-YUMQZZPRSA-N	0	0	155.197	0.688	10	30		ACEERN
COCCCNN=C[C@@H](C)COC	308451063	573832309	/nfs/dbraw/zinc/83/23/09/573832309.db2.gz	DNPPXFIKFXVYNX-SECBINFHSA-N	0	0	188.271	0.881	10	30		ACEERN
OCC/N=C(\C=NO)c1ccccc1	308446192	573832349	/nfs/dbraw/zinc/83/23/49/573832349.db2.gz	MKFYVOZKKIICBN-UWJGMTHTSA-N	0	0	192.218	0.928	10	30		ACEERN
Cn1ccnc1-c1n[nH]c(CC#N)n1	122845555	573832410	/nfs/dbraw/zinc/83/24/10/573832410.db2.gz	UXDDLHYMVXFEHR-UHFFFAOYSA-N	0	0	188.194	0.271	10	30		ACEERN
OCC/N=C(/C=NO)c1ccccc1	308446191	573832474	/nfs/dbraw/zinc/83/24/74/573832474.db2.gz	MKFYVOZKKIICBN-IUDGQMBESA-N	0	0	192.218	0.928	10	30		ACEERN
CCCN(CC(=O)NC)[C@@H](C)C#N	43522237	573832482	/nfs/dbraw/zinc/83/24/82/573832482.db2.gz	BTIDPACHQFOFHI-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
C=C[C@H](O)[C@H](C)OCC	143498931	573832509	/nfs/dbraw/zinc/83/25/09/573832509.db2.gz	HOPBRYSLBLEJAS-BQBZGAKWSA-N	0	0	130.187	0.958	10	30		ACEERN
Cn1ncc2c1[C@H](C=O)C[C@H]2C=O	238533035	573832564	/nfs/dbraw/zinc/83/25/64/573832564.db2.gz	AABSVTCLAUXRBV-BQBZGAKWSA-N	0	0	178.191	0.389	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)C(=O)N(C)C	43540999	573835307	/nfs/dbraw/zinc/83/53/07/573835307.db2.gz	ZUKVKNROTMJDGF-SFYZADRCSA-N	0	0	183.255	0.355	10	30		ACEERN
COC1CN(C(=O)CCCC#N)C1	308448550	573835308	/nfs/dbraw/zinc/83/53/08/573835308.db2.gz	CHPLYDVZVOJUBX-UHFFFAOYSA-N	0	0	182.223	0.537	10	30		ACEERN
Cn1ncc2c1[C@@H](C=O)C[C@@H]2C=O	238532888	573835394	/nfs/dbraw/zinc/83/53/94/573835394.db2.gz	AABSVTCLAUXRBV-RNFRBKRXSA-N	0	0	178.191	0.389	10	30		ACEERN
CC[C@H](C#N)N[C@@H](C)C(=O)OC	43541166	573835420	/nfs/dbraw/zinc/83/54/20/573835420.db2.gz	UQMKXOKSESOHSI-NKWVEPMBSA-N	0	0	170.212	0.440	10	30		ACEERN
C[C@@]12C[C@@H](C=CC1=O)OC2=O	238532952	573835429	/nfs/dbraw/zinc/83/54/29/573835429.db2.gz	QEXPHHMRDCJYEU-SVGQVSJJSA-N	0	0	152.149	0.447	10	30		ACEERN
C=C(CC)C[C@@H](NN)c1cn(C)nn1	308449474	573835561	/nfs/dbraw/zinc/83/55/61/573835561.db2.gz	BSMPSNIXKRMNOA-MRVPVSSYSA-N	0	0	195.270	0.676	10	30		ACEERN
Cn1ncc2c1[C@H](C=O)C[C@@H]2C=O	238532872	573835571	/nfs/dbraw/zinc/83/55/71/573835571.db2.gz	AABSVTCLAUXRBV-RQJHMYQMSA-N	0	0	178.191	0.389	10	30		ACEERN
C=CC(=O)[C@@H](O)CCC	100953739	573835762	/nfs/dbraw/zinc/83/57/62/573835762.db2.gz	UNYQYFQTANEYOM-ZETCQYMHSA-N	0	0	128.171	0.903	10	30		ACEERN
CC[C@H](C#N)N[C@H](C)C(=O)NC	43540980	573835975	/nfs/dbraw/zinc/83/59/75/573835975.db2.gz	HMRAESMCURFFDT-RNFRBKRXSA-N	0	0	169.228	0.013	10	30		ACEERN
CCN/C(=N/C1CC1)C(=O)OCC	308449320	573836007	/nfs/dbraw/zinc/83/60/07/573836007.db2.gz	CPXFUZRAYWLTCC-UHFFFAOYSA-N	0	0	184.239	0.720	10	30		ACEERN
C#C[C@H](O)CC[C@@H](O)C(=C)C	238140932	573836029	/nfs/dbraw/zinc/83/60/29/573836029.db2.gz	XCMUATSFAPYLRX-DTWKUNHWSA-N	0	0	154.209	0.698	10	30		ACEERN
C#CC[C@H](O)[C@@H]1C[C@@H]1OCC	689892783	573837357	/nfs/dbraw/zinc/83/73/57/573837357.db2.gz	OZOQGPVFXJZNID-CIUDSAMLSA-N	0	0	154.209	0.796	10	30		ACEERN
COC[C@H](C)C(C)=NNCCCO	308448103	573837361	/nfs/dbraw/zinc/83/73/61/573837361.db2.gz	CEGXGFMWWDBGTP-QMMMGPOBSA-N	0	0	188.271	0.617	10	30		ACEERN
Cc1ccc(-n2cc(C#N)cn2)nn1	306328594	573837399	/nfs/dbraw/zinc/83/73/99/573837399.db2.gz	YUENRMKDSUFJRR-UHFFFAOYSA-N	0	0	185.190	0.842	10	30		ACEERN
Cc1cc2c(cc1[C@@H](N)C=O)OCO2	259573580	573837473	/nfs/dbraw/zinc/83/74/73/573837473.db2.gz	YSSXXNFZMRVLTJ-QMMMGPOBSA-N	0	0	193.202	0.922	10	30		ACEERN
CC(C)(C=O)C(=O)N1CCOCC1	238155670	573837487	/nfs/dbraw/zinc/83/74/87/573837487.db2.gz	RONLUTSWMVRPEO-UHFFFAOYSA-N	0	0	185.223	0.070	10	30		ACEERN
C#CCNCc1[nH]ccc1C(=O)OC	308447990	573837509	/nfs/dbraw/zinc/83/75/09/573837509.db2.gz	BJTAWJXKAHRNNH-UHFFFAOYSA-N	0	0	192.218	0.524	10	30		ACEERN
CC[C@H](C#N)NCc1nc(C)no1	43540615	573837673	/nfs/dbraw/zinc/83/76/73/573837673.db2.gz	SLCURKUZRABUCT-SSDOTTSWSA-N	0	0	180.211	0.770	10	30		ACEERN
Cn1ccnc1C=NNCC(F)F	393564865	573837817	/nfs/dbraw/zinc/83/78/17/573837817.db2.gz	OPDZVGVSDHPSLK-UHFFFAOYSA-N	0	0	188.181	0.609	10	30		ACEERN
C#CCN[C@@H](C)c1nc(COC)no1	308757324	573837841	/nfs/dbraw/zinc/83/78/41/573837841.db2.gz	WUUXHZXUKLKICP-ZETCQYMHSA-N	0	0	195.222	0.500	10	30		ACEERN
Cn1c(N)c(C#N)n(C)c1=S	238535596	573837853	/nfs/dbraw/zinc/83/78/53/573837853.db2.gz	ALMNQGHQMVHOKG-UHFFFAOYSA-N	0	0	168.225	0.547	10	30		ACEERN
CC[C@H](C#N)NCC(=O)NC(C)C	43540135	573837863	/nfs/dbraw/zinc/83/78/63/573837863.db2.gz	KCUPNQMQYQQVIA-MRVPVSSYSA-N	0	0	183.255	0.403	10	30		ACEERN
CC[C@@H](C#N)N[C@H](C)COC	43539126	573837879	/nfs/dbraw/zinc/83/78/79/573837879.db2.gz	LIVNFXKAWUPYMA-SFYZADRCSA-N	0	0	156.229	0.913	10	30		ACEERN
CC(C)(C)OC(=O)N1CC(O)=C1C=O	238141738	573837911	/nfs/dbraw/zinc/83/79/11/573837911.db2.gz	CURIHOPTXUDDQN-LURJTMIESA-N	0	0	199.206	0.374	10	30		ACEERN
CC(C)Oc1cnn(CC=O)c1	257886771	573837934	/nfs/dbraw/zinc/83/79/34/573837934.db2.gz	FZQMIRQFXIIFIP-UHFFFAOYSA-N	0	0	168.196	0.869	10	30		ACEERN
C=C(C)[C@H]1CN[C@@H]2OC(=O)C[C@@H]12	238148700	573837964	/nfs/dbraw/zinc/83/79/64/573837964.db2.gz	URAFYSGYGFNVTR-LKEWCRSYSA-N	0	0	167.208	0.671	10	30		ACEERN
CC(C)(C#CCO)C=O	238155394	573837999	/nfs/dbraw/zinc/83/79/99/573837999.db2.gz	UWVUMDGYWCOMKM-UHFFFAOYSA-N	0	0	126.155	0.207	10	30		ACEERN
CC(C)(C)[C@@H](O)C#CC=O	238145602	573838047	/nfs/dbraw/zinc/83/80/47/573838047.db2.gz	IKANKWZSMJPTHH-ZETCQYMHSA-N	0	0	140.182	0.596	10	30		ACEERN
CC[C@@H](C#N)NCCNC(C)=O	43540074	573842486	/nfs/dbraw/zinc/84/24/86/573842486.db2.gz	KYLDYTNDVAXTBL-QMMMGPOBSA-N	0	0	169.228	0.014	10	30		ACEERN
CC[C@@H](C#N)NCCCOC	43539690	573841739	/nfs/dbraw/zinc/84/17/39/573841739.db2.gz	ZIOJDUYJUWBTPG-QMMMGPOBSA-N	0	0	156.229	0.915	10	30		ACEERN
CC[C@@H](C#N)NCCN1CCOCC1	43539296	573841951	/nfs/dbraw/zinc/84/19/51/573841951.db2.gz	ABMMAEQLGWIWKG-JTQLQIEISA-N	0	0	197.282	0.210	10	30		ACEERN
Cn1c(N)c(C#N)cnc1=S	238535579	573842083	/nfs/dbraw/zinc/84/20/83/573842083.db2.gz	NMUNSEQKFSUPBH-UHFFFAOYSA-N	0	0	166.209	0.603	10	30		ACEERN
CC[C@@H](C#N)N[C@@H](CC)CO	43539920	573842190	/nfs/dbraw/zinc/84/21/90/573842190.db2.gz	NHYUTHSFBIWOSO-YUMQZZPRSA-N	0	0	156.229	0.649	10	30		ACEERN
C/C=C/C(=O)CCO	101113141	573842229	/nfs/dbraw/zinc/84/22/29/573842229.db2.gz	TZOOVSLZUHDYNM-NSCUHMNNSA-N	0	0	114.144	0.514	10	30		ACEERN
Cn1c(=S)[nH]cc(C#N)c1=O	238523361	573842262	/nfs/dbraw/zinc/84/22/62/573842262.db2.gz	BAOBUMFLBOGBCI-UHFFFAOYSA-N	0	0	167.193	0.315	10	30		ACEERN
CCCN(CC(=O)NC)[C@@H](C#N)CC	43556682	573847182	/nfs/dbraw/zinc/84/71/82/573847182.db2.gz	CCORUQXZXIDWAR-SECBINFHSA-N	0	0	197.282	0.747	10	30		ACEERN
c1nc(C[C@@H]2CO2)nn1CC1CC1	714761211	573846577	/nfs/dbraw/zinc/84/65/77/573846577.db2.gz	OHBOWXHFCGXZRR-MRVPVSSYSA-N	0	0	179.223	0.629	10	30		ACEERN
C#CCONC(=O)CCCOCC	308453217	573846585	/nfs/dbraw/zinc/84/65/85/573846585.db2.gz	FECBRUITXFQEBV-UHFFFAOYSA-N	0	0	185.223	0.484	10	30		ACEERN
CCC1=CC(=O)C[C@H](O)[C@@H]1O	198613826	573846673	/nfs/dbraw/zinc/84/66/73/573846673.db2.gz	FHXGFGGFIWBNST-JGVFFNPUSA-N	0	0	156.181	0.017	10	30		ACEERN
CC1(C)OC[C@@H]2C[C@@H]3O[C@@H]3[C@H]2O1	306323992	573846693	/nfs/dbraw/zinc/84/66/93/573846693.db2.gz	NFECESYGGUGNCA-XAMCCFCMSA-N	0	0	170.208	0.925	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]([NH3+])[C@@H](C)CC	308451937	573846753	/nfs/dbraw/zinc/84/67/53/573846753.db2.gz	DTWOICQNWKLZBM-JGVFFNPUSA-N	0	0	184.239	0.041	10	30		ACEERN
CCCc1nc(=O)n(C)cc1C#N	258970896	573846780	/nfs/dbraw/zinc/84/67/80/573846780.db2.gz	DBAOPNKVOWSLRV-UHFFFAOYSA-N	0	0	177.207	0.604	10	30		ACEERN
C=C(CO)[C@@H]1CCCCS1(=O)=O	258158785	573846859	/nfs/dbraw/zinc/84/68/59/573846859.db2.gz	KVVOMHOZNYIVAB-QMMMGPOBSA-N	0	0	190.264	0.502	10	30		ACEERN
C#CCO[N-]C(=O)[C@@H]([NH3+])[C@H](C)CC	308451943	573846871	/nfs/dbraw/zinc/84/68/71/573846871.db2.gz	DTWOICQNWKLZBM-SFYZADRCSA-N	0	0	184.239	0.041	10	30		ACEERN
Cn1c(=O)cc(N=[N+]=[N-])c(=O)n1C	238536457	573846924	/nfs/dbraw/zinc/84/69/24/573846924.db2.gz	MQECHOYQBUSCQK-UHFFFAOYSA-N	0	0	181.155	0.026	10	30		ACEERN
CC(C)(C#N)C[NH2+]C[C@@H]1C[C@H]1C(=O)[O-]	715356905	573846998	/nfs/dbraw/zinc/84/69/98/573846998.db2.gz	SDGOUPZQIVVKNJ-JGVFFNPUSA-N	0	0	196.250	0.846	10	30		ACEERN
CC(C)(C#N)C[NH2+]C[C@H]1C[C@H]1C(=O)[O-]	715356904	573847116	/nfs/dbraw/zinc/84/71/16/573847116.db2.gz	SDGOUPZQIVVKNJ-HTQZYQBOSA-N	0	0	196.250	0.846	10	30		ACEERN
C=C(C)[C@H]1O[C@H]1C(C)=O	238150652	573847816	/nfs/dbraw/zinc/84/78/16/573847816.db2.gz	XQMGLQVSELPJLM-RQJHMYQMSA-N	0	0	126.155	0.919	10	30		ACEERN
Cn1c(N)nc2cnc(C#N)cc21	238537434	573847891	/nfs/dbraw/zinc/84/78/91/573847891.db2.gz	FUGAGUKFHSDEID-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
CC[C@@]1(C)CC(=O)N(CC=O)N1	258516911	573847260	/nfs/dbraw/zinc/84/72/60/573847260.db2.gz	LWCYACREEXSIMZ-QMMMGPOBSA-N	0	0	170.212	0.091	10	30		ACEERN
CC[C@@H](C#N)N(C)CC(=O)NC1CC1	43556806	573847324	/nfs/dbraw/zinc/84/73/24/573847324.db2.gz	BKFCXKCOZYTMIM-VIFPVBQESA-N	0	0	195.266	0.499	10	30		ACEERN
CC[C@H]1CC(=O)N(CC=O)C1	87232097	573847459	/nfs/dbraw/zinc/84/74/59/573847459.db2.gz	NOPQILOROKZGSJ-ZETCQYMHSA-N	0	0	155.197	0.444	10	30		ACEERN
CCNC(=O)CN(CC)[C@H](C#N)CC	43556662	573847473	/nfs/dbraw/zinc/84/74/73/573847473.db2.gz	YROBUCXSEXSPND-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
N#Cc1ccc([C@H]([NH3+])CC(=O)[O-])o1	306456860	573847524	/nfs/dbraw/zinc/84/75/24/573847524.db2.gz	XAFWOUYOVMJNJD-ZCFIWIBFSA-N	0	0	180.163	0.626	10	30		ACEERN
O=C[C@@H](F)[C@@H]1CCCOC1	258443118	573847670	/nfs/dbraw/zinc/84/76/70/573847670.db2.gz	FDZIXWYYUKSIOC-RNFRBKRXSA-N	0	0	146.161	0.950	10	30		ACEERN
COCC[N@H+](CCC=O)C(C)C	131357891	573847711	/nfs/dbraw/zinc/84/77/11/573847711.db2.gz	HOTRRPAVGXGCNZ-UHFFFAOYSA-N	0	0	173.256	0.932	10	30		ACEERN
O=C1CCOCCN1CCC[C@H]1CO1	308452214	573847764	/nfs/dbraw/zinc/84/77/64/573847764.db2.gz	AFODSISTSOETBD-VIFPVBQESA-N	0	0	199.250	0.414	10	30		ACEERN
CC(C)=CCN1C(=O)OC[C@H]1C=O	238151805	573847810	/nfs/dbraw/zinc/84/78/10/573847810.db2.gz	WZCMLKOISHRMBB-MRVPVSSYSA-N	0	0	183.207	0.972	10	30		ACEERN
C=CC[NH2+]CC(=O)N(C)C1CCC1	127411606	573858581	/nfs/dbraw/zinc/85/85/81/573858581.db2.gz	NKLYARMQVUNQDE-UHFFFAOYSA-N	0	0	182.267	0.773	10	30		ACEERN
COC(=O)C[C@H](N)c1ccc(C#N)o1	238360950	573858664	/nfs/dbraw/zinc/85/86/64/573858664.db2.gz	KZIFRFNSXBWTML-ZETCQYMHSA-N	0	0	194.190	0.714	10	30		ACEERN
O=C[C@@H]1Cc2cc(O)ccc2N1	258157818	573858679	/nfs/dbraw/zinc/85/86/79/573858679.db2.gz	RKHXZUCKDYWHJZ-ZETCQYMHSA-N	0	0	163.176	0.928	10	30		ACEERN
C#CCONCc1nc(C)c(C)o1	308456416	573858756	/nfs/dbraw/zinc/85/87/56/573858756.db2.gz	GDDDWWQWJFZNLP-UHFFFAOYSA-N	0	0	180.207	0.946	10	30		ACEERN
Cn1c(C#N)cnc1N1CCCC1	259213793	573858761	/nfs/dbraw/zinc/85/87/61/573858761.db2.gz	ARXQIFLNJGFDHW-UHFFFAOYSA-N	0	0	176.223	0.892	10	30		ACEERN
CC(C)(O)C#CC/C=C/CO	238168281	573858838	/nfs/dbraw/zinc/85/88/38/573858838.db2.gz	IUFYDNMAGMROJL-GQCTYLIASA-N	0	0	154.209	0.699	10	30		ACEERN
CC[C@@H](C#N)N1CC(O)(CC)C1	84360244	573858904	/nfs/dbraw/zinc/85/89/04/573858904.db2.gz	CIMHKNIMHBSTRF-QMMMGPOBSA-N	0	0	168.240	0.745	10	30		ACEERN
O=CCc1coc([C@@H]2CCOC2)n1	258157675	573858945	/nfs/dbraw/zinc/85/89/45/573858945.db2.gz	QVBOKPYQEXYRMK-SSDOTTSWSA-N	0	0	181.191	0.920	10	30		ACEERN
CC(C)(O)C#CC#CCCO	238167557	573858961	/nfs/dbraw/zinc/85/89/61/573858961.db2.gz	QXHWPTWKSXIMJU-UHFFFAOYSA-N	0	0	152.193	0.147	10	30		ACEERN
CC(=O)OC[C@H]1O[C@@]1(C)CCC=O	238167980	573859009	/nfs/dbraw/zinc/85/90/09/573859009.db2.gz	PPGBVXXVSBPQLA-BDAKNGLRSA-N	0	0	186.207	0.686	10	30		ACEERN
C=CC[C@H](C)[C@H](O)Cn1cncn1	715028243	573859194	/nfs/dbraw/zinc/85/91/94/573859194.db2.gz	HUIZRXQQRJKMSG-DTWKUNHWSA-N	0	0	181.239	0.851	10	30		ACEERN
CN1CC2(C=CC(=O)C=C2)CC1=O	197073112	573859195	/nfs/dbraw/zinc/85/91/95/573859195.db2.gz	QPUQRJOTEIAHSH-UHFFFAOYSA-N	0	0	177.203	0.530	10	30		ACEERN
CC1(C)OC(=O)[C@]2(C)[C@@H](C=O)[C@H]12	238168349	573859211	/nfs/dbraw/zinc/85/92/11/573859211.db2.gz	YSWFKVTWPPJPDJ-CCGCGBOQSA-N	0	0	168.192	0.773	10	30		ACEERN
SCc1nnc2cnccn12	101285653	573861684	/nfs/dbraw/zinc/86/16/84/573861684.db2.gz	LHYJPCIIHFAFKL-UHFFFAOYSA-N	0	0	166.209	0.554	10	30		ACEERN
CC(C)(O)C#CC#CCCCO	238167502	573861701	/nfs/dbraw/zinc/86/17/01/573861701.db2.gz	VFUJYEOCTOBRGL-UHFFFAOYSA-N	0	0	166.220	0.537	10	30		ACEERN
C[C@@H](C#N)CN1CC(O)(C2CC2)C1	84376956	573861723	/nfs/dbraw/zinc/86/17/23/573861723.db2.gz	CWTIXQBSMWQDFY-QMMMGPOBSA-N	0	0	180.251	0.603	10	30		ACEERN
CN(CC=O)C[C@@H]1CCCCO1	43803438	573861744	/nfs/dbraw/zinc/86/17/44/573861744.db2.gz	ABVQPVKTHLVADW-VIFPVBQESA-N	0	0	171.240	0.686	10	30		ACEERN
C=C[C@@](O)(C=C(C)C)NC(N)=S	238167327	573861774	/nfs/dbraw/zinc/86/17/74/573861774.db2.gz	PCSUERUDBAHUMT-MRVPVSSYSA-N	0	0	186.280	0.660	10	30		ACEERN
CC1(C)OC(CCO)=CC1=O	238169517	573861856	/nfs/dbraw/zinc/86/18/56/573861856.db2.gz	QWQJYOAXAXMQSE-UHFFFAOYSA-N	0	0	156.181	0.631	10	30		ACEERN
N/C(CCc1c[nH]cn1)=N\O	238547883	573861960	/nfs/dbraw/zinc/86/19/60/573861960.db2.gz	UCURXAAWQNXFJN-UHFFFAOYSA-N	0	0	154.173	0.089	10	30		ACEERN
C[C@@H](C#N)N1CC(O)(C2CC2)C1	84377136	573862035	/nfs/dbraw/zinc/86/20/35/573862035.db2.gz	RACVPSYAESEKNT-ZETCQYMHSA-N	0	0	166.224	0.355	10	30		ACEERN
CCO[C@@H]1CCCN(CC=O)C1	43803506	573862062	/nfs/dbraw/zinc/86/20/62/573862062.db2.gz	WDEVCWXCACQRDC-SECBINFHSA-N	0	0	171.240	0.686	10	30		ACEERN
N#CC1(CNc2cc[nH]c2)COC1	258972919	573862128	/nfs/dbraw/zinc/86/21/28/573862128.db2.gz	LJYYUAZTWZEASG-UHFFFAOYSA-N	0	0	177.207	0.967	10	30		ACEERN
Cc1nc2c(C)cnn2c(N)c1C#N	238547405	573862251	/nfs/dbraw/zinc/86/22/51/573862251.db2.gz	FMIMWNMXMVFREQ-UHFFFAOYSA-N	0	0	187.206	0.800	10	30		ACEERN
C=C(Cl)CNc1nc(O)cs1	238540855	573864960	/nfs/dbraw/zinc/86/49/60/573864960.db2.gz	QXYGWYHFWQCXCD-UHFFFAOYSA-N	0	0	190.655	0.958	10	30		ACEERN
N#Cc1ncccc1N[C@@H]1C[C@@H]1CO	306736545	573864974	/nfs/dbraw/zinc/86/49/74/573864974.db2.gz	XOLCGLSUWLPOHT-VXNVDRBHSA-N	0	0	189.218	0.746	10	30		ACEERN
O=C[C@@]1(O)CCc2ccc(O)cc21	257891170	573864988	/nfs/dbraw/zinc/86/49/88/573864988.db2.gz	NLAFRIBQKZIOMI-JTQLQIEISA-N	0	0	178.187	0.725	10	30		ACEERN
N#CC[C@@H]1CCCN[C@H]1C#N	238548736	573865008	/nfs/dbraw/zinc/86/50/08/573865008.db2.gz	IJXOVPDIOSIESK-YUMQZZPRSA-N	0	0	149.197	0.792	10	30		ACEERN
CCCN(C[C@H](N)C#N)[C@H]1CCOC1	308457196	573865100	/nfs/dbraw/zinc/86/51/00/573865100.db2.gz	CBNZYEQARUMHHS-ZJUUUORDSA-N	0	0	197.282	0.338	10	30		ACEERN
CCCN(C[C@H](N)C#N)[C@@H]1CCOC1	308457193	573865191	/nfs/dbraw/zinc/86/51/91/573865191.db2.gz	CBNZYEQARUMHHS-NXEZZACHSA-N	0	0	197.282	0.338	10	30		ACEERN
Cc1ccn2cnnc2c1C#N	238540467	573865508	/nfs/dbraw/zinc/86/55/08/573865508.db2.gz	SNIFZOSQOVJCML-UHFFFAOYSA-N	0	0	158.164	0.909	10	30		ACEERN
N#Cc1c(N)[nH]ccc1=S	306737128	573865527	/nfs/dbraw/zinc/86/55/27/573865527.db2.gz	RAKBPQYPACMWNU-UHFFFAOYSA-N	0	0	151.194	0.824	10	30		ACEERN
O=C1CCCC(=O)N1CCC[C@@H]1CO1	308457210	573865550	/nfs/dbraw/zinc/86/55/50/573865550.db2.gz	CCNSLXOVGOVJLN-MRVPVSSYSA-N	0	0	197.234	0.705	10	30		ACEERN
CNC(=O)c1ccnc(CC#N)c1	258975034	573865569	/nfs/dbraw/zinc/86/55/69/573865569.db2.gz	NZQHCNYVUZKJJR-UHFFFAOYSA-N	0	0	175.191	0.507	10	30		ACEERN
C[C@H]1CC(=O)N(CCC=O)N1C	258440593	573865571	/nfs/dbraw/zinc/86/55/71/573865571.db2.gz	DXOYGVTYQJZUGQ-ZETCQYMHSA-N	0	0	170.212	0.043	10	30		ACEERN
COc1ccc(F)c(N/C(N)=N/O)c1	87287282	573865972	/nfs/dbraw/zinc/86/59/72/573865972.db2.gz	RFAWBXLUFQAOCU-UHFFFAOYSA-N	0	0	199.185	0.950	10	30		ACEERN
COCCNN=CC1(C)COC1	393566771	573866029	/nfs/dbraw/zinc/86/60/29/573866029.db2.gz	QZWWXQVEXNFFAL-UHFFFAOYSA-N	0	0	172.228	0.245	10	30		ACEERN
C#CCO[C@@H](C)C=O	79716131	573866313	/nfs/dbraw/zinc/86/63/13/573866313.db2.gz	YJOOUYWNMYKHNP-LURJTMIESA-N	0	0	112.128	0.224	10	30		ACEERN
N#Cc1cc2c(cc1F)C(=O)NC2	238540347	573866354	/nfs/dbraw/zinc/86/63/54/573866354.db2.gz	MIRBYFBGIVDHEE-UHFFFAOYSA-N	0	0	176.150	0.941	10	30		ACEERN
C[C@@H]1CC(=O)N(CCC=O)N1C	258440583	573866429	/nfs/dbraw/zinc/86/64/29/573866429.db2.gz	DXOYGVTYQJZUGQ-SSDOTTSWSA-N	0	0	170.212	0.043	10	30		ACEERN
Cc1nnc(C2(C=O)CC2)o1	238540411	573866475	/nfs/dbraw/zinc/86/64/75/573866475.db2.gz	NOESWQOPHDFNJK-UHFFFAOYSA-N	0	0	152.153	0.609	10	30		ACEERN
CCC(=O)C#CN1CCOCC1	259216076	573866596	/nfs/dbraw/zinc/86/65/96/573866596.db2.gz	OBBPNBOQQYXLGG-UHFFFAOYSA-N	0	0	167.208	0.259	10	30		ACEERN
N#Cc1ccc(O)cc1OCC(N)=O	238549067	573866623	/nfs/dbraw/zinc/86/66/23/573866623.db2.gz	NGSSNGDCELOCAO-UHFFFAOYSA-N	0	0	192.174	0.128	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](C)[C@@H]1CO	688726636	573866725	/nfs/dbraw/zinc/86/67/25/573866725.db2.gz	AAEJKAAMJUVNOX-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
CC(C)C[C@](C)(O)C#CCO	238162034	573866727	/nfs/dbraw/zinc/86/67/27/573866727.db2.gz	IWWNIPZLTXTNDC-SECBINFHSA-N	0	0	156.225	0.779	10	30		ACEERN
C=C(Cl)C#CC=O	238540332	573866981	/nfs/dbraw/zinc/86/69/81/573866981.db2.gz	UNHQHYCEIIBZIN-UHFFFAOYSA-N	0	0	114.531	0.941	10	30		ACEERN
N#Cc1cc(O)ccc1OCC(N)=O	238549283	573867060	/nfs/dbraw/zinc/86/70/60/573867060.db2.gz	HJKLWWVOKHYHRZ-UHFFFAOYSA-N	0	0	192.174	0.128	10	30		ACEERN
CC(C)[C@@H]1O[C@@]1(C)C=O	238172389	573867176	/nfs/dbraw/zinc/86/71/76/573867176.db2.gz	LVCDHCYEHWVHQX-BQBZGAKWSA-N	0	0	128.171	0.999	10	30		ACEERN
C#CC(=O)C[C@@H]1COC(C)(C)O1	238172488	573867189	/nfs/dbraw/zinc/86/71/89/573867189.db2.gz	APHSMNNFSGMKFJ-MRVPVSSYSA-N	0	0	168.192	0.730	10	30		ACEERN
N#Cc1ncccc1N[C@H]1C[C@@H]1CO	306736543	573867191	/nfs/dbraw/zinc/86/71/91/573867191.db2.gz	XOLCGLSUWLPOHT-APPZFPTMSA-N	0	0	189.218	0.746	10	30		ACEERN
Cc1ncc(C#N)c(-n2cncn2)n1	306735481	573867275	/nfs/dbraw/zinc/86/72/75/573867275.db2.gz	WFTHYRJGBQTMDT-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
C#CCONCC(C)(C)C(=O)OC	308460331	573876432	/nfs/dbraw/zinc/87/64/32/573876432.db2.gz	HEQUBJURYNTGOT-UHFFFAOYSA-N	0	0	185.223	0.340	10	30		ACEERN
C#Cc1cnc2ccn(C)c2n1	238552399	573876459	/nfs/dbraw/zinc/87/64/59/573876459.db2.gz	LKGPUIAXIBKYRI-UHFFFAOYSA-N	0	0	157.176	0.950	10	30		ACEERN
C=CC[C@]1(O)C(=O)N[C@H]1C=C(C)C	238165177	573875832	/nfs/dbraw/zinc/87/58/32/573875832.db2.gz	YCEBNSCUFAEIKX-WCBMZHEXSA-N	0	0	181.235	0.758	10	30		ACEERN
CC(=O)[C@@H]1OC(C)(C)O[C@H]1CC=O	238172571	573875883	/nfs/dbraw/zinc/87/58/83/573875883.db2.gz	IFBHIEIQAJRLJS-YUMQZZPRSA-N	0	0	186.207	0.685	10	30		ACEERN
C=CCCCNN	80023767	573876051	/nfs/dbraw/zinc/87/60/51/573876051.db2.gz	NGNUCBHWTXOGAL-UHFFFAOYSA-N	0	0	100.165	0.416	10	30		ACEERN
N#C[C@@H](C(N)=O)C1C=CC=CC=C1	238551246	573876108	/nfs/dbraw/zinc/87/61/08/573876108.db2.gz	SFPABMWRCGEBNX-SECBINFHSA-N	0	0	174.203	0.910	10	30		ACEERN
C#CCONCc1cc(C)nn1C	308460375	573876212	/nfs/dbraw/zinc/87/62/12/573876212.db2.gz	HGCVKYGJARBOJZ-UHFFFAOYSA-N	0	0	179.223	0.383	10	30		ACEERN
CC1=C(C)C(=O)C(CO)=C(C)C1=O	80028423	573876275	/nfs/dbraw/zinc/87/62/75/573876275.db2.gz	SCLIGIGPTTZMGF-UHFFFAOYSA-N	0	0	180.203	0.783	10	30		ACEERN
N/N=C1C(=N/O)/Cc2ccccc2/1	238552158	573876307	/nfs/dbraw/zinc/87/63/07/573876307.db2.gz	BFRQWHIDMUSQTF-FYDMFQIUSA-N	0	0	175.191	0.736	10	30		ACEERN
CC1=[N+](C)[C@H](C(=O)[O-])CS1	238175771	573878068	/nfs/dbraw/zinc/87/80/68/573878068.db2.gz	UFSYZKWVOLBPEF-YFKPBYRVSA-O	0	0	160.218	0.247	10	30		ACEERN
C#CCCNC(=O)[C@H](O)[C@H](C)CC	393567587	573878082	/nfs/dbraw/zinc/87/80/82/573878082.db2.gz	WOSOCZGUSQWXFW-RKDXNWHRSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@H](CC#N)NC(=O)N[C@@H]1CCOC1	87312211	573878090	/nfs/dbraw/zinc/87/80/90/573878090.db2.gz	JRJWTLZZMZJIHZ-HTQZYQBOSA-N	0	0	197.238	0.377	10	30		ACEERN
N#C[C@@H](C(N)=O)[C@@H]1C=CCCC1	238551349	573878109	/nfs/dbraw/zinc/87/81/09/573878109.db2.gz	FJKFILXDPJLMMR-HTQZYQBOSA-N	0	0	164.208	0.968	10	30		ACEERN
C=CCNC(=S)Nc1n[nH]c(C)n1	238556005	573878237	/nfs/dbraw/zinc/87/82/37/573878237.db2.gz	HRAKSYKPJJTLKN-UHFFFAOYSA-N	0	0	197.267	0.586	10	30		ACEERN
CC[C@H](C#N)NC(=O)N[C@H]1CCOC1	87312178	573878285	/nfs/dbraw/zinc/87/82/85/573878285.db2.gz	VXVHAYCBYWXAMM-SFYZADRCSA-N	0	0	197.238	0.377	10	30		ACEERN
C=C[C@H]([NH2+]CCOC1CC1)C(=O)[O-]	715039504	573878357	/nfs/dbraw/zinc/87/83/57/573878357.db2.gz	INAUOGYRYSSBSG-QMMMGPOBSA-N	0	0	185.223	0.394	10	30		ACEERN
CC#CC#CC#N	37632186	573878400	/nfs/dbraw/zinc/87/84/00/573878400.db2.gz	KPEAXUODRYGJCC-UHFFFAOYSA-N	0	0	89.097	0.537	10	30		ACEERN
CC(=NC#N)N(C)CC#N	393567900	573878618	/nfs/dbraw/zinc/87/86/18/573878618.db2.gz	GKCRLKYCHOIBFA-UHFFFAOYSA-N	0	0	136.158	0.341	10	30		ACEERN
Cc1cscc1CNC/C(N)=N/O	87309763	573878636	/nfs/dbraw/zinc/87/86/36/573878636.db2.gz	DUVHTIKPGSNNCI-UHFFFAOYSA-N	0	0	199.279	0.893	10	30		ACEERN
N#CCN1Cc2ccc(N)cc2C1=O	84413080	573878646	/nfs/dbraw/zinc/87/86/46/573878646.db2.gz	MIAZEZLAGBKRML-UHFFFAOYSA-N	0	0	187.202	0.748	10	30		ACEERN
C[C@H](CC#N)NC(=O)N[C@H]1CCOC1	87312216	573878653	/nfs/dbraw/zinc/87/86/53/573878653.db2.gz	JRJWTLZZMZJIHZ-SFYZADRCSA-N	0	0	197.238	0.377	10	30		ACEERN
C/C=C/C(=O)NCCC#N	87333669	573884010	/nfs/dbraw/zinc/88/40/10/573884010.db2.gz	GJZQLZNNVPEUFB-DUXPYHPUSA-N	0	0	138.170	0.592	10	30		ACEERN
CC(C)=NC(N)=O	101977798	573884050	/nfs/dbraw/zinc/88/40/50/573884050.db2.gz	HGSIJHXAXKGQSA-UHFFFAOYSA-N	0	0	100.121	0.546	10	30		ACEERN
O=CC/C=C\[C@H]1CCS(=O)(=O)C1	258172748	573884166	/nfs/dbraw/zinc/88/41/66/573884166.db2.gz	LNLHPJBWNQKXQG-CJKINAQCSA-N	0	0	188.248	0.566	10	30		ACEERN
N#C[C@@H](c1ccccc1)[C@@H](O)C(N)=O	238556120	573884219	/nfs/dbraw/zinc/88/42/19/573884219.db2.gz	AIAGNSTUIKQRNE-DTWKUNHWSA-N	0	0	190.202	0.140	10	30		ACEERN
C=CC[C@@H](C)[N@H+](CCO)CC(=O)[O-]	715043806	573884370	/nfs/dbraw/zinc/88/43/70/573884370.db2.gz	PSTVDGCJEBUFID-MRVPVSSYSA-N	0	0	187.239	0.330	10	30		ACEERN
O=C(CS)OC[C@@H]1CCCO1	144903299	573884462	/nfs/dbraw/zinc/88/44/62/573884462.db2.gz	OEWVZXXIWUWJQA-LURJTMIESA-N	0	0	176.237	0.638	10	30		ACEERN
O=C1CO[C@H](O)C=C1Cl	80299834	573884478	/nfs/dbraw/zinc/88/44/78/573884478.db2.gz	IGMQAWRMDKAASU-YFKPBYRVSA-N	0	0	148.545	0.027	10	30		ACEERN
CN[C@@](C)(C#N)Cn1ccnc1C#N	87342704	573885989	/nfs/dbraw/zinc/88/59/89/573885989.db2.gz	HNVHVZSFGAQJHB-VIFPVBQESA-N	0	0	189.222	0.256	10	30		ACEERN
N#Cc1cc([C@H](N)c2ccccn2)[nH]n1	259579799	573886046	/nfs/dbraw/zinc/88/60/46/573886046.db2.gz	YVHTYIWJJVBFGL-SNVBAGLBSA-N	0	0	199.217	0.724	10	30		ACEERN
C#CC[C@](C)(CO)C(C)=O	238180081	573886123	/nfs/dbraw/zinc/88/61/23/573886123.db2.gz	YJWRAMJALNYOSC-MRVPVSSYSA-N	0	0	140.182	0.597	10	30		ACEERN
N#Cc1ccc2[nH]c(=O)[nH]c2c1F	238555180	573886229	/nfs/dbraw/zinc/88/62/29/573886229.db2.gz	YQTSHRQJLSAIAD-UHFFFAOYSA-N	0	0	177.138	0.867	10	30		ACEERN
C=C(C)CC1(C)C(=O)NC(=O)NC1=O	197118752	573886243	/nfs/dbraw/zinc/88/62/43/573886243.db2.gz	SFFKKSBLZGJBMU-UHFFFAOYSA-N	0	0	196.206	0.325	10	30		ACEERN
C[C@H](C#N)Cn1ccnc1C#N	87338542	573886395	/nfs/dbraw/zinc/88/63/95/573886395.db2.gz	YFALIBZAFSHZEI-SSDOTTSWSA-N	0	0	160.180	0.914	10	30		ACEERN
N#CC(=O)NCCc1ccccc1	150060750	573886473	/nfs/dbraw/zinc/88/64/73/573886473.db2.gz	PRZCDIPIKAGRRZ-UHFFFAOYSA-N	0	0	174.203	0.869	10	30		ACEERN
C[C@@H](C#N)Cn1ccnc1C#N	87338544	573886540	/nfs/dbraw/zinc/88/65/40/573886540.db2.gz	YFALIBZAFSHZEI-ZETCQYMHSA-N	0	0	160.180	0.914	10	30		ACEERN
Cn1ncc(/C(N)=N\O)c1Cl	220260822	573890840	/nfs/dbraw/zinc/89/08/40/573890840.db2.gz	QQBPJFBEIMCLQO-UHFFFAOYSA-N	0	0	174.591	0.168	10	30		ACEERN
C=C[C@H](O)CC(C)(C)O	238180614	573890197	/nfs/dbraw/zinc/89/01/97/573890197.db2.gz	ROTVOVGOKHKFNR-LURJTMIESA-N	0	0	130.187	0.694	10	30		ACEERN
N#Cc1cc(F)cc(C(=O)[O-])c1C[NH3+]	306357663	573890439	/nfs/dbraw/zinc/89/04/39/573890439.db2.gz	XJOOTYABTUOWFM-UHFFFAOYSA-N	0	0	194.165	0.854	10	30		ACEERN
C[C@H](C#N)n1ccnc1C#N	87338569	573890480	/nfs/dbraw/zinc/89/04/80/573890480.db2.gz	OBHDORDDIGXGEM-ZCFIWIBFSA-N	0	0	146.153	0.839	10	30		ACEERN
O=C[C@@]1(C(F)(F)F)CO1	238562077	573890589	/nfs/dbraw/zinc/89/05/89/573890589.db2.gz	GBCUPFICMOVFPH-VKHMYHEASA-N	0	0	140.060	0.517	10	30		ACEERN
CC/C(C)=N/C(=O)NC(N)=O	238180447	573890595	/nfs/dbraw/zinc/89/05/95/573890595.db2.gz	DFNKSVVLYLCKRQ-XBXARRHUSA-N	0	0	157.173	0.646	10	30		ACEERN
C=C(C#N)N1CCCCC1	84426089	573890623	/nfs/dbraw/zinc/89/06/23/573890623.db2.gz	HCQSTAGQTBLNCH-UHFFFAOYSA-N	0	0	136.198	0.981	10	30		ACEERN
CNc1nc(N)sc1C#N	84426813	573890639	/nfs/dbraw/zinc/89/06/39/573890639.db2.gz	HJXMQNFJGXCROB-UHFFFAOYSA-N	0	0	154.198	0.639	10	30		ACEERN
C[S@](=O)NCc1cccc(C#N)c1	307123064	573890656	/nfs/dbraw/zinc/89/06/56/573890656.db2.gz	WSORWKQNELXGHK-ZDUSSCGKSA-N	0	0	194.259	0.941	10	30		ACEERN
C#CCCCn1cncn1	125391710	573890790	/nfs/dbraw/zinc/89/07/90/573890790.db2.gz	QKLRXUDPSFDOBL-UHFFFAOYSA-N	0	0	135.170	0.692	10	30		ACEERN
N#CCc1nc2occc2c(=O)[nH]1	259625354	573891578	/nfs/dbraw/zinc/89/15/78/573891578.db2.gz	IBRNHPGGPNHBLG-UHFFFAOYSA-N	0	0	175.147	0.994	10	30		ACEERN
CC[C@H](C#N)NC1CC(O)C1	84443427	573890882	/nfs/dbraw/zinc/89/08/82/573890882.db2.gz	VJBUYLDGZFIIST-JECWYVHBSA-N	0	0	154.213	0.401	10	30		ACEERN
OCCOC[C@@H](S)CS	80312327	573890913	/nfs/dbraw/zinc/89/09/13/573890913.db2.gz	PZALLZJVMGPNIQ-RXMQYKEDSA-N	0	0	168.283	0.224	10	30		ACEERN
C=C[C@@H]1OC(C)(C)O[C@H]1[C@@H](O)C=O	238180780	573890940	/nfs/dbraw/zinc/89/09/40/573890940.db2.gz	KOJQWLNDUMDSOW-FXQIFTODSA-N	0	0	186.207	0.252	10	30		ACEERN
C[C@](O)(C#CC[NH3+])C(F)(F)F	144956454	573891035	/nfs/dbraw/zinc/89/10/35/573891035.db2.gz	PKUDCLLWFSEZKP-YFKPBYRVSA-N	0	0	167.130	0.262	10	30		ACEERN
O=C[C@@]1(O)CCc2cccc(O)c2C1	257894863	573891070	/nfs/dbraw/zinc/89/10/70/573891070.db2.gz	XUGONSLZWHOZIS-LLVKDONJSA-N	0	0	192.214	0.811	10	30		ACEERN
CCc1ncc(C#N)c(=O)n1C	84427632	573891116	/nfs/dbraw/zinc/89/11/16/573891116.db2.gz	HAEDYAAKDBQVOF-UHFFFAOYSA-N	0	0	163.180	0.214	10	30		ACEERN
C=CCN1CC(=O)NC(C)(C)C1	259223190	573891139	/nfs/dbraw/zinc/89/11/39/573891139.db2.gz	KLRNTRWTUZCUMQ-UHFFFAOYSA-N	0	0	168.240	0.383	10	30		ACEERN
C[C@H]([NH3+])c1ncc(C#N)c(=O)[n-]1	84427677	573891618	/nfs/dbraw/zinc/89/16/18/573891618.db2.gz	HBUDFTWECSGLQM-BYPYZUCNSA-N	0	0	164.168	0.074	10	30		ACEERN
O=CCCn1sccc1=O	144928326	573891346	/nfs/dbraw/zinc/89/13/46/573891346.db2.gz	TZANCBSPUZGEIX-UHFFFAOYSA-N	0	0	157.194	0.499	10	30		ACEERN
N#Cc1ncc([C@@H]([NH3+])C(=O)[O-])cc1F	238562522	573891350	/nfs/dbraw/zinc/89/13/50/573891350.db2.gz	NYEXLTXNBLXQSX-SSDOTTSWSA-N	0	0	195.153	0.177	10	30		ACEERN
N#Cc1nccn1CCS	87344638	573891413	/nfs/dbraw/zinc/89/14/13/573891413.db2.gz	LPPODPYPVFVTFD-UHFFFAOYSA-N	0	0	153.210	0.685	10	30		ACEERN
OCCOC[C@H](S)CS	80312325	573891457	/nfs/dbraw/zinc/89/14/57/573891457.db2.gz	PZALLZJVMGPNIQ-YFKPBYRVSA-N	0	0	168.283	0.224	10	30		ACEERN
CC[C@H](C)N1CC[C@@](N)(C#N)C1	259222652	573891473	/nfs/dbraw/zinc/89/14/73/573891473.db2.gz	DBCXVDZQDXSWJN-DTWKUNHWSA-N	0	0	167.256	0.712	10	30		ACEERN
C=C(CC)[C@@H](O)CO	238183784	573891501	/nfs/dbraw/zinc/89/15/01/573891501.db2.gz	MGMAWAZBODIPSY-LURJTMIESA-N	0	0	116.160	0.306	10	30		ACEERN
O=CC1CCN(C=O)CC1	78237582	573898649	/nfs/dbraw/zinc/89/86/49/573898649.db2.gz	RZMDMVOHBMAFDF-UHFFFAOYSA-N	0	0	141.170	0.054	10	30		ACEERN
O=CCc1nc(C[C@H]2CCCO2)no1	257902402	573898682	/nfs/dbraw/zinc/89/86/82/573898682.db2.gz	DPQCFUNXTAXILH-SSDOTTSWSA-N	0	0	196.206	0.533	10	30		ACEERN
C[C@@H](C#N)N(C)CC(=O)N1CCCC1	44296989	573898692	/nfs/dbraw/zinc/89/86/92/573898692.db2.gz	OXAPAGGXLQQARE-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
C[C@H](C#N)NCC1CC(O)C1	84449467	573898719	/nfs/dbraw/zinc/89/87/19/573898719.db2.gz	GLSGTLQCTMVIFE-JECWYVHBSA-N	0	0	154.213	0.259	10	30		ACEERN
C[C@H](C#N)C(=O)NCC1CC(O)C1	84449657	573898749	/nfs/dbraw/zinc/89/87/49/573898749.db2.gz	DVBHIXFZHZCONN-JECWYVHBSA-N	0	0	182.223	0.033	10	30		ACEERN
N#Cc1c(N)n[nH]c1C1CCOCC1	84453298	573898760	/nfs/dbraw/zinc/89/87/60/573898760.db2.gz	ZNDZDUILSVDCNE-UHFFFAOYSA-N	0	0	192.222	0.758	10	30		ACEERN
CC(C)[NH2+]Cc1ncc(C#N)c(=O)[n-]1	84453300	573898861	/nfs/dbraw/zinc/89/88/61/573898861.db2.gz	LJTJLJBUIAXVAB-UHFFFAOYSA-N	0	0	192.222	0.552	10	30		ACEERN
Cc1cc(CNCCC#N)no1	44296358	573898907	/nfs/dbraw/zinc/89/89/07/573898907.db2.gz	HNSKZAWLWGDMRZ-UHFFFAOYSA-N	0	0	165.196	0.986	10	30		ACEERN
C/C=C/C(=O)CCCO	80454595	573898977	/nfs/dbraw/zinc/89/89/77/573898977.db2.gz	YHADYKQPBIJTIB-DUXPYHPUSA-N	0	0	128.171	0.904	10	30		ACEERN
CCCCN(C)S(=O)(=O)CC#N	44292660	573899000	/nfs/dbraw/zinc/89/90/00/573899000.db2.gz	YWEXDCWVKKXGOA-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
C[C@@H](C#N)C(=O)NCC1CC(O)C1	84449655	573899089	/nfs/dbraw/zinc/89/90/89/573899089.db2.gz	DVBHIXFZHZCONN-KKMMWDRVSA-N	0	0	182.223	0.033	10	30		ACEERN
C[C@H](C#N)N(C)CC(=O)NC1CC1	44290466	573899125	/nfs/dbraw/zinc/89/91/25/573899125.db2.gz	SXGUUOZAVLVVNM-SSDOTTSWSA-N	0	0	181.239	0.109	10	30		ACEERN
CC(C)(O)[C@H]1CC[C@@](C)(C=O)O1	238190656	573899130	/nfs/dbraw/zinc/89/91/30/573899130.db2.gz	BMIZWSAOWJBOCX-APPZFPTMSA-N	0	0	172.224	0.894	10	30		ACEERN
CC1(C)O[C@@H]2OC=CC(=O)[C@@H]2O1	238190541	573899136	/nfs/dbraw/zinc/89/91/36/573899136.db2.gz	FMHIPYMTZNAGCS-BQBZGAKWSA-N	0	0	170.164	0.577	10	30		ACEERN
CC(C)N(C)C1=C(N)C(Cl)N=C=C1	642820809	573899252	/nfs/dbraw/zinc/89/92/52/573899252.db2.gz	CTSULAZKDMCTJH-UHFFFAOYSA-N	0	0	198.677	0.789	10	30		ACEERN
CC(C)(O)[C@H]1CC[C@](C)(C=O)O1	238190904	573899311	/nfs/dbraw/zinc/89/93/11/573899311.db2.gz	BMIZWSAOWJBOCX-VXNVDRBHSA-N	0	0	172.224	0.894	10	30		ACEERN
N#Cc1cccc(NC2CC(O)C2)n1	84443587	573899424	/nfs/dbraw/zinc/89/94/24/573899424.db2.gz	BGMRKBVGRRYRFW-UHFFFAOYSA-N	0	0	189.218	0.888	10	30		ACEERN
CCCN(CC#N)C(=O)[C@@H]1CCCO1	44427675	573901031	/nfs/dbraw/zinc/90/10/31/573901031.db2.gz	OQTPJMPJNRPVDY-VIFPVBQESA-N	0	0	196.250	0.928	10	30		ACEERN
CCN[C@H](C#N)[C@@H](C)N1CC[C@H](F)C1	689895157	573901192	/nfs/dbraw/zinc/90/11/92/573901192.db2.gz	LUKDXUYJGSZSKD-KXUCPTDWSA-N	0	0	199.273	0.920	10	30		ACEERN
N#C[C@@H](F)[C@H]1CCOC1	259231227	573901206	/nfs/dbraw/zinc/90/12/06/573901206.db2.gz	KHQKGHWTIMURQA-NTSWFWBYSA-N	0	0	129.134	0.885	10	30		ACEERN
Cn1cc2c(c1C#N)NCC(=O)N2	259226148	573901333	/nfs/dbraw/zinc/90/13/33/573901333.db2.gz	BRVVBGFZPXHIDT-UHFFFAOYSA-N	0	0	176.179	0.261	10	30		ACEERN
O=CCN1O[C@@H](C2CCCC2)CC1=O	257902825	573901418	/nfs/dbraw/zinc/90/14/18/573901418.db2.gz	YYWYLZFBEQHSOB-SECBINFHSA-N	0	0	197.234	0.908	10	30		ACEERN
O=CCc1noc(C[C@H]2CCCO2)n1	258176101	573901432	/nfs/dbraw/zinc/90/14/32/573901432.db2.gz	XSUAOYWARBKUKU-SSDOTTSWSA-N	0	0	196.206	0.533	10	30		ACEERN
C#Cc1cnnn1C(C)C	259230617	573901458	/nfs/dbraw/zinc/90/14/58/573901458.db2.gz	KGNWQUUXTVATRE-UHFFFAOYSA-N	0	0	135.170	0.840	10	30		ACEERN
C=C1O[C@H]2OC(C)(C)O[C@H]2C1=O	238190360	573901467	/nfs/dbraw/zinc/90/14/67/573901467.db2.gz	NCZWJSMZPOSSFY-BQBZGAKWSA-N	0	0	170.164	0.577	10	30		ACEERN
N#C[C@@H]1CCC1=O	80521578	573901566	/nfs/dbraw/zinc/90/15/66/573901566.db2.gz	PTXNIPMCMAOFKZ-BYPYZUCNSA-N	0	0	95.101	0.489	10	30		ACEERN
N#C[C@H](F)[C@H]1CCOC1	259231409	573901581	/nfs/dbraw/zinc/90/15/81/573901581.db2.gz	KHQKGHWTIMURQA-WDSKDSINSA-N	0	0	129.134	0.885	10	30		ACEERN
C#CCO[N-]C(=O)[C@H]([NH3+])CC(C)C	308461055	573901634	/nfs/dbraw/zinc/90/16/34/573901634.db2.gz	HNVFEGNLMCHOAN-MRVPVSSYSA-N	0	0	184.239	0.041	10	30		ACEERN
N#C[C@H]1CCC1=O	80521584	573901638	/nfs/dbraw/zinc/90/16/38/573901638.db2.gz	PTXNIPMCMAOFKZ-SCSAIBSYSA-N	0	0	95.101	0.489	10	30		ACEERN
CC1(C)O[C@H]1CC=O	238190016	573901693	/nfs/dbraw/zinc/90/16/93/573901693.db2.gz	AJDROBQGSCAQLD-YFKPBYRVSA-N	0	0	114.144	0.753	10	30		ACEERN
CC1(C)O[C@H]2[C@H](C=O)C[C@H](O)[C@H]2O1	238192965	573903426	/nfs/dbraw/zinc/90/34/26/573903426.db2.gz	YLDRSCNKWCMPQO-DKXJUACHSA-N	0	0	186.207	0.086	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@H]1OCC	642820874	573902809	/nfs/dbraw/zinc/90/28/09/573902809.db2.gz	INQWVOGTOXBBFT-NXEZZACHSA-N	0	0	184.235	0.566	10	30		ACEERN
CC(C)[C@@H](C#N)N(C)CCO	238193130	573902825	/nfs/dbraw/zinc/90/28/25/573902825.db2.gz	HFKACJXNAIPTIG-MRVPVSSYSA-N	0	0	156.229	0.459	10	30		ACEERN
CC#C[C@@H](O)c1cnc(OC)s1	642821288	573902834	/nfs/dbraw/zinc/90/28/34/573902834.db2.gz	ZDOQYXRDYGCGBN-ZCFIWIBFSA-N	0	0	182.224	0.764	10	30		ACEERN
CC(=O)[C@H](C#N)c1nc(N)cs1	238192195	573902879	/nfs/dbraw/zinc/90/28/79/573902879.db2.gz	KJIPABVFVLEBDZ-YFKPBYRVSA-N	0	0	181.220	0.921	10	30		ACEERN
C[C@H](C#N)N1CCC[C@@H](CO)CC1	306773956	573902900	/nfs/dbraw/zinc/90/29/00/573902900.db2.gz	VERPQAPALHKCSM-NXEZZACHSA-N	0	0	182.267	0.993	10	30		ACEERN
CC1(C)O[C@](C)(C#N)CC[C@H]1C(N)=O	238191077	573902941	/nfs/dbraw/zinc/90/29/41/573902941.db2.gz	IAOGXDCTLHBBLU-XVKPBYJWSA-N	0	0	196.250	0.959	10	30		ACEERN
CC1(C)C(=O)C=C2NC=CN2C1=O	238191845	573902982	/nfs/dbraw/zinc/90/29/82/573902982.db2.gz	HTLVGSKKDCZGSO-UHFFFAOYSA-N	0	0	178.191	0.340	10	30		ACEERN
C#CC[C@@]1(O)CCOC[C@@H]1OCC	642820876	573902993	/nfs/dbraw/zinc/90/29/93/573902993.db2.gz	INQWVOGTOXBBFT-VHSXEESVSA-N	0	0	184.235	0.566	10	30		ACEERN
Cc1nc(C[C@H](O)C=O)sc1C	87394574	573902996	/nfs/dbraw/zinc/90/29/96/573902996.db2.gz	CBAQOBBJWRBIGO-ZETCQYMHSA-N	0	0	185.248	0.862	10	30		ACEERN
O=CCCN1O[C@@H](C2CCC2)CC1=O	257896143	573903010	/nfs/dbraw/zinc/90/30/10/573903010.db2.gz	XZSWALIXAGSYBS-SECBINFHSA-N	0	0	197.234	0.908	10	30		ACEERN
N#Cc1cc(F)cc([C@@H](O)CO)c1	306363603	573903061	/nfs/dbraw/zinc/90/30/61/573903061.db2.gz	YQNBRLPWJNZKCY-VIFPVBQESA-N	0	0	181.166	0.723	10	30		ACEERN
C=CC/C=C/C[C@@H]([NH3+])C(=O)[O-]	215321453	573903071	/nfs/dbraw/zinc/90/30/71/573903071.db2.gz	VKFQAZARPWCXIY-SMMXGFFBSA-N	0	0	155.197	0.921	10	30		ACEERN
N#Cc1ccc([C@H]([NH3+])CC(=O)[O-])[nH]1	306780428	573903207	/nfs/dbraw/zinc/90/32/07/573903207.db2.gz	DQOHYCOHAKNMTM-ZCFIWIBFSA-N	0	0	179.179	0.361	10	30		ACEERN
CCN(C[C@@H](C#N)NC)[C@H]1CCOC1	308461858	573903214	/nfs/dbraw/zinc/90/32/14/573903214.db2.gz	DQGXPCVYDODHPR-ZJUUUORDSA-N	0	0	197.282	0.209	10	30		ACEERN
C#CC[C@]1(O)CCOC[C@H]1OCC	642820877	573903223	/nfs/dbraw/zinc/90/32/23/573903223.db2.gz	INQWVOGTOXBBFT-ZJUUUORDSA-N	0	0	184.235	0.566	10	30		ACEERN
Cc1ccc(-n2cnc(C#N)n2)nn1	61843119	573903244	/nfs/dbraw/zinc/90/32/44/573903244.db2.gz	CUNZBDWEJLDCRN-UHFFFAOYSA-N	0	0	186.178	0.237	10	30		ACEERN
Cc1cnc([C@@H](C)N[C@H](C)C#N)o1	642821242	573903312	/nfs/dbraw/zinc/90/33/12/573903312.db2.gz	VWAJKDKNIZQDAK-HTRCEHHLSA-N	0	0	178.215	0.970	10	30		ACEERN
C[C@@H]1CC(=O)[C@H](CC#N)CN1C	259580198	573906930	/nfs/dbraw/zinc/90/69/30/573906930.db2.gz	KEJRXMXIELXRRT-HTQZYQBOSA-N	0	0	166.224	0.809	10	30		ACEERN
C[C@H](C#N)N1CCC[C@H](CO)CC1	306773959	573903414	/nfs/dbraw/zinc/90/34/14/573903414.db2.gz	VERPQAPALHKCSM-ZJUUUORDSA-N	0	0	182.267	0.993	10	30		ACEERN
C=C(C)[C@@H]1C[NH2+]C[C@H]1CC(=O)[O-]	222781198	573906954	/nfs/dbraw/zinc/90/69/54/573906954.db2.gz	KLQTVXGBKLYWRK-SFYZADRCSA-N	0	0	169.224	0.873	10	30		ACEERN
COC(=O)[C@H]1CN(CC#N)C[C@H]1C	87400430	573907075	/nfs/dbraw/zinc/90/70/75/573907075.db2.gz	YVTUALDPIPKFSI-SFYZADRCSA-N	0	0	182.223	0.251	10	30		ACEERN
CON(C)Cc1ccnc(C#N)c1	306794849	573907126	/nfs/dbraw/zinc/90/71/26/573907126.db2.gz	UFJXMPMNWBCQIR-UHFFFAOYSA-N	0	0	177.207	0.946	10	30		ACEERN
CCC(=O)C=C=CCO	238193670	573907165	/nfs/dbraw/zinc/90/71/65/573907165.db2.gz	MYIZRASOFSEVPM-UHFFFAOYSA-N	0	0	126.155	0.669	10	30		ACEERN
CC1(C)O[C@H](C=O)[C@@H]([C@@H]2CO2)O1	238194216	573907205	/nfs/dbraw/zinc/90/72/05/573907205.db2.gz	KJXKPGQWBGRLIB-VQVTYTSYSA-N	0	0	172.180	0.104	10	30		ACEERN
Cc1cc(C#N)n(N)c1	140955148	573907281	/nfs/dbraw/zinc/90/72/81/573907281.db2.gz	UKYIJKYIUWIFIZ-UHFFFAOYSA-N	0	0	121.143	0.382	10	30		ACEERN
CC1(C)O[C@@H]2[C@H](O)C=C[C@@]2(C=O)O1	238193643	573907303	/nfs/dbraw/zinc/90/73/03/573907303.db2.gz	OHYQUAGRIPJBKB-BHNWBGBOSA-N	0	0	184.191	0.006	10	30		ACEERN
COCCN1C(=O)C[C@H](C#N)C1(C)C	259233681	573907316	/nfs/dbraw/zinc/90/73/16/573907316.db2.gz	LEJQAAWIFQWOHL-MRVPVSSYSA-N	0	0	196.250	0.783	10	30		ACEERN
CCn1cnc(C(N)=O)c1N=[N+]=[N-]	45821108	573907318	/nfs/dbraw/zinc/90/73/18/573907318.db2.gz	MJYFGDLYMCZONI-UHFFFAOYSA-N	0	0	180.171	0.944	10	30		ACEERN
CCCN(CC#N)C(=O)OC	44379648	573907436	/nfs/dbraw/zinc/90/74/36/573907436.db2.gz	FIQVKKMVMLFUQK-UHFFFAOYSA-N	0	0	156.185	0.988	10	30		ACEERN
Nc1cccn2c(CC=O)ncc12	258521065	573907518	/nfs/dbraw/zinc/90/75/18/573907518.db2.gz	LOZHDDBZQMCTGU-UHFFFAOYSA-N	0	0	175.191	0.658	10	30		ACEERN
C=CC[C@@H]1C[C@H](O)CN1C(=O)OC	393570531	573907572	/nfs/dbraw/zinc/90/75/72/573907572.db2.gz	WTFGSXAWPYATRX-SFYZADRCSA-N	0	0	185.223	0.764	10	30		ACEERN
C=CCOC(=O)[C@@H](C)OCCOC	308462612	573914053	/nfs/dbraw/zinc/91/40/53/573914053.db2.gz	IAOAIGAWSCHXPV-MRVPVSSYSA-N	0	0	188.223	0.767	10	30		ACEERN
CCC(=O)C=CNC	197134670	573914214	/nfs/dbraw/zinc/91/42/14/573914214.db2.gz	DGOPHEBGEQHPHG-PLNGDYQASA-N	0	0	113.160	0.699	10	30		ACEERN
C=C1[C@H](C)C(=O)N[C@]1(C)C(=O)OC	197135090	573914920	/nfs/dbraw/zinc/91/49/20/573914920.db2.gz	ZMFLKVSSPAVJFA-CDUCUWFYSA-N	0	0	183.207	0.240	10	30		ACEERN
Cc1cc(C)nc(C2(C#N)COC2)n1	259237521	573914955	/nfs/dbraw/zinc/91/49/55/573914955.db2.gz	ZJHDSXNYIQMBIE-UHFFFAOYSA-N	0	0	189.218	0.885	10	30		ACEERN
Cc1cnn(CCC=O)c(=O)c1	235800945	573914294	/nfs/dbraw/zinc/91/42/94/573914294.db2.gz	KAOCREYEKMAEHF-UHFFFAOYSA-N	0	0	166.180	0.141	10	30		ACEERN
CC(=O)[C@@]1(CC=O)CCOC1=O	238184490	573914297	/nfs/dbraw/zinc/91/42/97/573914297.db2.gz	IXBQKQLNODPFEW-MRVPVSSYSA-N	0	0	170.164	0.098	10	30		ACEERN
CC[C@@H]1CC(=O)N(CCC=O)O1	258457445	573914329	/nfs/dbraw/zinc/91/43/29/573914329.db2.gz	GTAHUBOTPNISIK-SSDOTTSWSA-N	0	0	171.196	0.518	10	30		ACEERN
N#Cc1nccc(N2CC=CC2)n1	306527070	573914331	/nfs/dbraw/zinc/91/43/31/573914331.db2.gz	WIYYRTSDKZAAJO-UHFFFAOYSA-N	0	0	172.191	0.724	10	30		ACEERN
C=CCOC(=O)[C@H](C)OCCOC	308462613	573914560	/nfs/dbraw/zinc/91/45/60/573914560.db2.gz	IAOAIGAWSCHXPV-QMMMGPOBSA-N	0	0	188.223	0.767	10	30		ACEERN
CC(=O)C1=C(N)C=C(C)OC1	197133058	573914582	/nfs/dbraw/zinc/91/45/82/573914582.db2.gz	FIPFDUSONKPOEO-UHFFFAOYSA-N	0	0	153.181	0.722	10	30		ACEERN
N#C[C@@H](N)c1nccc2c1CCO2	259581468	573914826	/nfs/dbraw/zinc/91/48/26/573914826.db2.gz	FHTMNYOMLXFXQI-SSDOTTSWSA-N	0	0	175.191	0.540	10	30		ACEERN
CC[C@@H](C#N)NCCOCCOC	44725020	573915098	/nfs/dbraw/zinc/91/50/98/573915098.db2.gz	KJESPRFANLAIAY-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CC1=C[C@]2(C)O[C@@H]2[C@@](C)(O)C1=O	238185483	573915109	/nfs/dbraw/zinc/91/51/09/573915109.db2.gz	KVJGOAVRRQGMRW-CIUDSAMLSA-N	0	0	168.192	0.424	10	30		ACEERN
CNC(=O)N=C(N)SC	80856387	573915256	/nfs/dbraw/zinc/91/52/56/573915256.db2.gz	CISQHOANQXNMGO-UHFFFAOYSA-N	0	0	147.203	0.004	10	30		ACEERN
C=C1[C@@H](C)C(=O)N[C@]1(C)C(=O)OC	197135077	573915512	/nfs/dbraw/zinc/91/55/12/573915512.db2.gz	ZMFLKVSSPAVJFA-ANLVUFKYSA-N	0	0	183.207	0.240	10	30		ACEERN
Cc1nc2c([nH]1)[C@H](C#N)N(C)CC2	259581376	573915525	/nfs/dbraw/zinc/91/55/25/573915525.db2.gz	FGSVROSONXZQKB-QMMMGPOBSA-N	0	0	176.223	0.771	10	30		ACEERN
C#CCC(=O)NCc1c[nH]nc1C	235803399	573915537	/nfs/dbraw/zinc/91/55/37/573915537.db2.gz	WWJCQOPVZDLMNR-UHFFFAOYSA-N	0	0	177.207	0.358	10	30		ACEERN
COc1cc(C#N)cc(CON)c1O	258181677	573915613	/nfs/dbraw/zinc/91/56/13/573915613.db2.gz	WONRLZKOJPMREL-UHFFFAOYSA-N	0	0	194.190	0.663	10	30		ACEERN
CCCNC(=O)CN(C)CCCC#N	42213108	573926536	/nfs/dbraw/zinc/92/65/36/573926536.db2.gz	LSLRZEBHWMWOSO-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
N#Cc1c(-c2cocn2)noc1N	259583019	573926556	/nfs/dbraw/zinc/92/65/56/573926556.db2.gz	FJVNDWKNKILHDI-UHFFFAOYSA-N	0	0	176.135	0.783	10	30		ACEERN
CCC(=O)C#CC#CCCO	238187920	573926612	/nfs/dbraw/zinc/92/66/12/573926612.db2.gz	DNVIPCGUZWHUCR-UHFFFAOYSA-N	0	0	150.177	0.355	10	30		ACEERN
N#C[C@@H]1CN(Cc2cnco2)CCO1	259582846	573926639	/nfs/dbraw/zinc/92/66/39/573926639.db2.gz	BOJJBGQOPKJMPH-MRVPVSSYSA-N	0	0	193.206	0.399	10	30		ACEERN
C#CC[C@H](O)[C@@H]1OC(C)(C)O[C@@H]1C=O	238187906	573926650	/nfs/dbraw/zinc/92/66/50/573926650.db2.gz	WBULUYKSAICSOR-YIZRAAEISA-N	0	0	198.218	0.090	10	30		ACEERN
CC(C)N1CCC[C@@](N)(C#N)C1	259241585	573926711	/nfs/dbraw/zinc/92/67/11/573926711.db2.gz	IAWZPEZQBIJXEO-SECBINFHSA-N	0	0	167.256	0.712	10	30		ACEERN
C#CCOC(=O)N1CCC(=O)CC1	223567442	573926837	/nfs/dbraw/zinc/92/68/37/573926837.db2.gz	HSKFOOZSSVHVRG-UHFFFAOYSA-N	0	0	181.191	0.421	10	30		ACEERN
C=CCN1C(=O)C[C@@H](C(=O)OC)[C@H]1C	259240391	573926874	/nfs/dbraw/zinc/92/68/74/573926874.db2.gz	DVNYSKNBXLDJSG-HTQZYQBOSA-N	0	0	197.234	0.582	10	30		ACEERN
CC(C)[C@@H](C)OC[C@@H](N)C#N	87469883	573926967	/nfs/dbraw/zinc/92/69/67/573926967.db2.gz	WEQYZJOQKXPGDJ-SFYZADRCSA-N	0	0	156.229	0.898	10	30		ACEERN
C=CC[C@@H](Nc1[nH+]ccn1C)C(=O)[O-]	127591976	573927119	/nfs/dbraw/zinc/92/71/19/573927119.db2.gz	VXOJGFBRMVOYSU-SSDOTTSWSA-N	0	0	195.222	0.861	10	30		ACEERN
CC(C)[C@@H](C)OC/C(N)=N/O	87469427	573927140	/nfs/dbraw/zinc/92/71/40/573927140.db2.gz	PWUYMALLTKFMMK-ZCFIWIBFSA-N	0	0	160.217	0.794	10	30		ACEERN
CC(C)[C@H](C)OC[C@@H](N)C#N	87469884	573927151	/nfs/dbraw/zinc/92/71/51/573927151.db2.gz	WEQYZJOQKXPGDJ-YUMQZZPRSA-N	0	0	156.229	0.898	10	30		ACEERN
N#Cc1scc2c1NC(=O)CN2	259242807	573933926	/nfs/dbraw/zinc/93/39/26/573933926.db2.gz	CZXKOJFGCDPKCD-UHFFFAOYSA-N	0	0	179.204	0.984	10	30		ACEERN
CCc1ccnc(C2(C#N)COC2)n1	259017599	573933961	/nfs/dbraw/zinc/93/39/61/573933961.db2.gz	FVOBKBJWHQTIKL-UHFFFAOYSA-N	0	0	189.218	0.831	10	30		ACEERN
CN[C@H](C#N)CN(C)C1CCC1	127735960	573933967	/nfs/dbraw/zinc/93/39/67/573933967.db2.gz	BEDPEJVTHGRBKL-MRVPVSSYSA-N	0	0	167.256	0.582	10	30		ACEERN
Cc1nc2c([nH]1)[C@H](C#N)COC2	259584855	573933979	/nfs/dbraw/zinc/93/39/79/573933979.db2.gz	KRICTRJDUVPMLW-ZCFIWIBFSA-N	0	0	163.180	0.856	10	30		ACEERN
Cc1coc(SC[C@H](N)C#N)n1	235819636	573933982	/nfs/dbraw/zinc/93/39/82/573933982.db2.gz	PVKYMRDHMZMYDR-ZCFIWIBFSA-N	0	0	183.236	0.926	10	30		ACEERN
CCNC(=O)[C@H](C)n1cc(C#N)cn1	306197564	573934040	/nfs/dbraw/zinc/93/40/40/573934040.db2.gz	QOCARNFJQHPSSF-ZETCQYMHSA-N	0	0	192.222	0.452	10	30		ACEERN
C#CCC[C@H](O)C#C	81134845	573934065	/nfs/dbraw/zinc/93/40/65/573934065.db2.gz	CGHNRACJEULISU-SSDOTTSWSA-N	0	0	108.140	0.394	10	30		ACEERN
N#CCc1nnc2cnccn12	103605277	573934111	/nfs/dbraw/zinc/93/41/11/573934111.db2.gz	CPKZCTMDUMJQRA-UHFFFAOYSA-N	0	0	159.152	0.190	10	30		ACEERN
C#CCONC(=O)CCOCCC	308465872	573934118	/nfs/dbraw/zinc/93/41/18/573934118.db2.gz	JAWAOCOZHRJWDX-UHFFFAOYSA-N	0	0	185.223	0.484	10	30		ACEERN
CCN1C(=O)C[C@H](C#N)[C@@H]1C	259586647	573934160	/nfs/dbraw/zinc/93/41/60/573934160.db2.gz	ZRYYZFREXBSRAO-NKWVEPMBSA-N	0	0	152.197	0.767	10	30		ACEERN
CCN1C(=O)C[C@@H](C#N)[C@H]1C	259586653	573934307	/nfs/dbraw/zinc/93/43/07/573934307.db2.gz	ZRYYZFREXBSRAO-RQJHMYQMSA-N	0	0	152.197	0.767	10	30		ACEERN
CC[C@@H]1CC(=O)N(CC=O)O1	258460364	573934324	/nfs/dbraw/zinc/93/43/24/573934324.db2.gz	GZZXQLAHYFOVLH-ZCFIWIBFSA-N	0	0	157.169	0.128	10	30		ACEERN
C#CC[C@@H](N)c1nnc(C(C)(C)O)o1	238196118	573934355	/nfs/dbraw/zinc/93/43/55/573934355.db2.gz	QUBPOWSNGHJNGY-ZCFIWIBFSA-N	0	0	195.222	0.320	10	30		ACEERN
C[C@]1(C#N)CNC(=O)C1	259586201	573934372	/nfs/dbraw/zinc/93/43/72/573934372.db2.gz	GJUJPNHKNJEGHM-LURJTMIESA-N	0	0	124.143	0.036	10	30		ACEERN
CC(C)OC[C@H](C#N)CO	238195995	573934419	/nfs/dbraw/zinc/93/44/19/573934419.db2.gz	YBPCKWAPKHJICM-SSDOTTSWSA-N	0	0	143.186	0.543	10	30		ACEERN
N#C[C@@H]1CC[C@H]2[C@H](O)CCCN12	259586018	573934480	/nfs/dbraw/zinc/93/44/80/573934480.db2.gz	KUBHZNSGPSJZOU-XHNCKOQMSA-N	0	0	166.224	0.498	10	30		ACEERN
C#CC(C)(C)OC(=O)NC(N)=O	238197313	573934502	/nfs/dbraw/zinc/93/45/02/573934502.db2.gz	YGLBYDQCYGYUHY-UHFFFAOYSA-N	0	0	170.168	0.203	10	30		ACEERN
O=C[C@H](O)c1ccc2c(c1)OCCO2	84990500	573937338	/nfs/dbraw/zinc/93/73/38/573937338.db2.gz	VRNBDYXGBQOLAX-QMMMGPOBSA-N	0	0	194.186	0.690	10	30		ACEERN
N#Cc1cc2nc3n(c2[nH]1)CCO3	259585319	573937350	/nfs/dbraw/zinc/93/73/50/573937350.db2.gz	FNFNXHPJFGREQN-UHFFFAOYSA-N	0	0	174.163	0.628	10	30		ACEERN
CC(C)OC[C@@H](C#N)CO	238197690	573937363	/nfs/dbraw/zinc/93/73/63/573937363.db2.gz	YBPCKWAPKHJICM-ZETCQYMHSA-N	0	0	143.186	0.543	10	30		ACEERN
C[C@@H](CC#N)[NH2+]CC1(CO)CC1	131776252	573937426	/nfs/dbraw/zinc/93/74/26/573937426.db2.gz	XBPUEWOZXLVJMO-QMMMGPOBSA-N	0	0	168.240	0.651	10	30		ACEERN
C=C1O[C@@H]2OC(C)(C)O[C@@H]2C1=O	238197831	573937489	/nfs/dbraw/zinc/93/74/89/573937489.db2.gz	NCZWJSMZPOSSFY-RNFRBKRXSA-N	0	0	170.164	0.577	10	30		ACEERN
CCC[C@H](O)C=O	84990614	573937514	/nfs/dbraw/zinc/93/75/14/573937514.db2.gz	SUTLBTHMXYSMSZ-YFKPBYRVSA-N	0	0	102.133	0.346	10	30		ACEERN
CC1(C)O[C@H]2OC=CC(=O)[C@@H]2O1	238197973	573937529	/nfs/dbraw/zinc/93/75/29/573937529.db2.gz	FMHIPYMTZNAGCS-NKWVEPMBSA-N	0	0	170.164	0.577	10	30		ACEERN
CC1(C)O[C@@H]2C(=O)C=CO[C@@H]2O1	238197993	573937608	/nfs/dbraw/zinc/93/76/08/573937608.db2.gz	FMHIPYMTZNAGCS-RNFRBKRXSA-N	0	0	170.164	0.577	10	30		ACEERN
C=C1O[C@@H]2OC(C)(C)O[C@H]2C1=O	238197808	573937763	/nfs/dbraw/zinc/93/77/63/573937763.db2.gz	NCZWJSMZPOSSFY-NKWVEPMBSA-N	0	0	170.164	0.577	10	30		ACEERN
Cc1sncc1C[C@H](N)C#N	259585347	573937832	/nfs/dbraw/zinc/93/78/32/573937832.db2.gz	FOBXNMMGRWAMAW-ZETCQYMHSA-N	0	0	167.237	0.845	10	30		ACEERN
CCCc1nc(CC=O)no1	258184529	573937836	/nfs/dbraw/zinc/93/78/36/573937836.db2.gz	YEGDYCNWXYJGDC-UHFFFAOYSA-N	0	0	154.169	0.764	10	30		ACEERN
CCn1cc([C@H](O)C=O)cn1	84990623	573937870	/nfs/dbraw/zinc/93/78/70/573937870.db2.gz	MIIPJMOUBUENMS-SSDOTTSWSA-N	0	0	154.169	0.135	10	30		ACEERN
C[C@H]1CN(CCC#N)C(=O)N1C	259586933	573940534	/nfs/dbraw/zinc/94/05/34/573940534.db2.gz	WBMSVFLMPVWZQY-ZETCQYMHSA-N	0	0	167.212	0.656	10	30		ACEERN
C[C@@H]1CN(CCC#N)C(=O)N1C	259586930	573940607	/nfs/dbraw/zinc/94/06/07/573940607.db2.gz	WBMSVFLMPVWZQY-SSDOTTSWSA-N	0	0	167.212	0.656	10	30		ACEERN
C[C@@](O)(CC=O)c1cncnc1	84996029	573940690	/nfs/dbraw/zinc/94/06/90/573940690.db2.gz	KIPVAYQOTZYCES-MRVPVSSYSA-N	0	0	166.180	0.273	10	30		ACEERN
O=C[C@H](O)[C@@H]1CCc2ccccc2N1	84990722	573940741	/nfs/dbraw/zinc/94/07/41/573940741.db2.gz	PZJJGELNNLZRJR-QWRGUYRKSA-N	0	0	191.230	0.973	10	30		ACEERN
C#C[C@H](OC(=O)[C@@H](C)OC)C1CC1	308467376	573940782	/nfs/dbraw/zinc/94/07/82/573940782.db2.gz	JJHLFIPUUISJAR-APPZFPTMSA-N	0	0	182.219	0.976	10	30		ACEERN
COc1ccccc1[C@H](O)C=O	84990753	573940783	/nfs/dbraw/zinc/94/07/83/573940783.db2.gz	SKBFOYMEAUJNAT-MRVPVSSYSA-N	0	0	166.176	0.928	10	30		ACEERN
C[C@H](CO)NN=CC1(F)CC1	393598815	573940849	/nfs/dbraw/zinc/94/08/49/573940849.db2.gz	NOEMHTYTDFNWGU-ZCFIWIBFSA-N	0	0	160.192	0.445	10	30		ACEERN
CN(C)Nc1cc(C#N)cnn1	306844023	573940894	/nfs/dbraw/zinc/94/08/94/573940894.db2.gz	DJUSEFUJMJZCAJ-UHFFFAOYSA-N	0	0	163.184	0.237	10	30		ACEERN
CC[C@H](C)C[C@@H](O)C=O	84990809	573940899	/nfs/dbraw/zinc/94/08/99/573940899.db2.gz	XBQUYNDUMHCBOO-NKWVEPMBSA-N	0	0	130.187	0.982	10	30		ACEERN
CC[C@@H](C)C[C@@H](O)C=O	84990807	573940901	/nfs/dbraw/zinc/94/09/01/573940901.db2.gz	XBQUYNDUMHCBOO-RNFRBKRXSA-N	0	0	130.187	0.982	10	30		ACEERN
N#Cc1ccc(=N)n([C@@H]2CC[C@H]2O)c1	725237023	573940913	/nfs/dbraw/zinc/94/09/13/573940913.db2.gz	DSOZDMUAZPGPMY-RKDXNWHRSA-N	0	0	189.218	0.535	10	30		ACEERN
O=C[C@H](O)CC[C@H]1CCCO1	84991311	573941022	/nfs/dbraw/zinc/94/10/22/573941022.db2.gz	FASCYVMAQGRTOA-HTQZYQBOSA-N	0	0	158.197	0.505	10	30		ACEERN
O=C[C@@H](O)Cc1cccs1	84991303	573941059	/nfs/dbraw/zinc/94/10/59/573941059.db2.gz	ZYGRHMXHSKONCW-LURJTMIESA-N	0	0	156.206	0.850	10	30		ACEERN
C[C@](O)(CC=O)[C@H]1CCOC1	84995934	573941125	/nfs/dbraw/zinc/94/11/25/573941125.db2.gz	FDDRKSKXIDIXHD-YUMQZZPRSA-N	0	0	158.197	0.363	10	30		ACEERN
CCCN(CC(=O)NC)C[C@@H](C)C#N	42404791	573941140	/nfs/dbraw/zinc/94/11/40/573941140.db2.gz	FYDKYWYOISYYHD-VIFPVBQESA-N	0	0	197.282	0.604	10	30		ACEERN
CC1=C(C)[C@@](C)(O)C(=O)CC1=O	238201386	573941147	/nfs/dbraw/zinc/94/11/47/573941147.db2.gz	GLSOJFCKDFUMQA-SECBINFHSA-N	0	0	168.192	0.616	10	30		ACEERN
O=C[C@@H](O)[C@@H]1CCc2ccccc2N1	84990719	573941172	/nfs/dbraw/zinc/94/11/72/573941172.db2.gz	PZJJGELNNLZRJR-WDEREUQCSA-N	0	0	191.230	0.973	10	30		ACEERN
CN1N(CCC=O)C(=O)CC12CCC2	257906375	573941173	/nfs/dbraw/zinc/94/11/73/573941173.db2.gz	ZOYSGDNPDQEMBP-UHFFFAOYSA-N	0	0	196.250	0.577	10	30		ACEERN
C#CCC[C@](C)(O)CC=O	84996355	573941204	/nfs/dbraw/zinc/94/12/04/573941204.db2.gz	FIVRVKWSGOEGSK-QMMMGPOBSA-N	0	0	140.182	0.740	10	30		ACEERN
C[C@@](O)(CC=O)[C@@H]1CCOC1	84995930	573941236	/nfs/dbraw/zinc/94/12/36/573941236.db2.gz	FDDRKSKXIDIXHD-HTQZYQBOSA-N	0	0	158.197	0.363	10	30		ACEERN
C[C@](O)(CC=O)c1cccnc1N	84996368	573941340	/nfs/dbraw/zinc/94/13/40/573941340.db2.gz	ZCRPHEPMQSBPDP-VIFPVBQESA-N	0	0	180.207	0.460	10	30		ACEERN
O=C[C@@H](O)Cc1cccc(F)c1	84990824	573941430	/nfs/dbraw/zinc/94/14/30/573941430.db2.gz	HPUOHUYMGHOZDE-VIFPVBQESA-N	0	0	168.167	0.928	10	30		ACEERN
CCC(C#N)(CC)C(=O)NC(N)=S	238201445	573941435	/nfs/dbraw/zinc/94/14/35/573941435.db2.gz	GUBGEEYFEWGBDV-UHFFFAOYSA-N	0	0	199.279	0.676	10	30		ACEERN
CCCNC(=O)CC[NH2+]CCCC#N	45074091	573941438	/nfs/dbraw/zinc/94/14/38/573941438.db2.gz	BLEZZTSLXILXMW-UHFFFAOYSA-N	0	0	197.282	0.796	10	30		ACEERN
C=C(CCO)[C@H]1CCOC1	258184944	573941448	/nfs/dbraw/zinc/94/14/48/573941448.db2.gz	MEJNGTBNGZAKMX-QMMMGPOBSA-N	0	0	142.198	0.962	10	30		ACEERN
CC(C)O[C@@H]1CCC(=O)C1=O	238201029	573941561	/nfs/dbraw/zinc/94/15/61/573941561.db2.gz	MSIBLKGOOZMUBI-HTQZYQBOSA-N	0	0	156.181	0.280	10	30		ACEERN
C#CC[C@@](C)(O)CC=O	84996592	573941622	/nfs/dbraw/zinc/94/16/22/573941622.db2.gz	NUWAOECBQRVQJY-SSDOTTSWSA-N	0	0	126.155	0.350	10	30		ACEERN
COC[C@@H](O)CN(C)C(C)(C)C#N	308469170	573941628	/nfs/dbraw/zinc/94/16/28/573941628.db2.gz	JXUBQLCQPXLMTR-QMMMGPOBSA-N	0	0	186.255	0.228	10	30		ACEERN
C[C@](O)(CC=O)c1cncnc1	84996031	573941720	/nfs/dbraw/zinc/94/17/20/573941720.db2.gz	KIPVAYQOTZYCES-QMMMGPOBSA-N	0	0	166.180	0.273	10	30		ACEERN
CCn1cc(C[C@H](O)C=O)cn1	84990762	573941727	/nfs/dbraw/zinc/94/17/27/573941727.db2.gz	NQVZRXGADIACKX-QMMMGPOBSA-N	0	0	168.196	0.005	10	30		ACEERN
CCCNC(=O)CC[NH2+]C[C@@H](C)C#N	45073769	573941731	/nfs/dbraw/zinc/94/17/31/573941731.db2.gz	UPXFMDTYBODCMM-VIFPVBQESA-N	0	0	197.282	0.652	10	30		ACEERN
C=CCO[C@@H](O)CC#N	222801283	573941742	/nfs/dbraw/zinc/94/17/42/573941742.db2.gz	VKFFEQUPJHMIHE-ZCFIWIBFSA-N	0	0	127.143	0.421	10	30		ACEERN
Cn1nccc1[C@@](C)(O)CC=O	84996206	573941763	/nfs/dbraw/zinc/94/17/63/573941763.db2.gz	XZTVBZGPNJEBEB-QMMMGPOBSA-N	0	0	168.196	0.217	10	30		ACEERN
CCc1nccn1CCC/C(N)=N\O	42419873	573946113	/nfs/dbraw/zinc/94/61/13/573946113.db2.gz	WWTSBIVBBKXTFV-UHFFFAOYSA-N	0	0	196.254	0.972	10	30		ACEERN
CCCNC(=O)CC[NH2+][C@@H](C)CC#N	45073839	573946162	/nfs/dbraw/zinc/94/61/62/573946162.db2.gz	IFRNVRQBLSCADU-VIFPVBQESA-N	0	0	197.282	0.794	10	30		ACEERN
C#CC[C@@H](C)NC(=O)CCCOC	127665768	573946251	/nfs/dbraw/zinc/94/62/51/573946251.db2.gz	BTGBIFWAYANYIH-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
Cc1nc([N+](=O)[O-])c(CC#N)n1C	235826552	573946327	/nfs/dbraw/zinc/94/63/27/573946327.db2.gz	JSQOKTZBJYAXFO-UHFFFAOYSA-N	0	0	180.167	0.703	10	30		ACEERN
C#CC(=O)C1(C)CC1	87549151	573946364	/nfs/dbraw/zinc/94/63/64/573946364.db2.gz	CBWDZMURUUPDSQ-UHFFFAOYSA-N	0	0	108.140	0.989	10	30		ACEERN
CC(C)NC(=O)C#CC(=O)NC(C)C	238205022	573946529	/nfs/dbraw/zinc/94/65/29/573946529.db2.gz	HDLMPZMFIVAERI-UHFFFAOYSA-N	0	0	196.250	0.039	10	30		ACEERN
CC(C)O[C@@H]1C=C[C@H](O)[C@@H](C=O)O1	238204407	573946583	/nfs/dbraw/zinc/94/65/83/573946583.db2.gz	FHCUHBIAIGAUHN-YIZRAAEISA-N	0	0	186.207	0.252	10	30		ACEERN
CC[C@H](CC#N)N(CC(N)=O)C(C)C	42428860	573947597	/nfs/dbraw/zinc/94/75/97/573947597.db2.gz	PEPLSLORLKUXGO-SECBINFHSA-N	0	0	197.282	0.874	10	30		ACEERN
CC[C@H](C#N)NCCc1nccn1C	45134302	573947904	/nfs/dbraw/zinc/94/79/04/573947904.db2.gz	NYUMHHIAQYHJCA-SECBINFHSA-N	0	0	192.266	0.854	10	30		ACEERN
N#Cc1cc(O)c2c(c1)OCO2	257915173	573947941	/nfs/dbraw/zinc/94/79/41/573947941.db2.gz	BGGAEFPEIWRUOO-UHFFFAOYSA-N	0	0	163.132	0.993	10	30		ACEERN
Cn1ccnc1[C@](C)(O)CC=O	84996674	573947946	/nfs/dbraw/zinc/94/79/46/573947946.db2.gz	QMTLQHWAEZQRGT-MRVPVSSYSA-N	0	0	168.196	0.217	10	30		ACEERN
C=CC1=C(C)[C@H](O)CC1=O	238204377	573947965	/nfs/dbraw/zinc/94/79/65/573947965.db2.gz	GFCDOQFPKLTKAM-SSDOTTSWSA-N	0	0	138.166	0.823	10	30		ACEERN
CCNC(=O)OC[C@@H]1CO1	104083288	573947967	/nfs/dbraw/zinc/94/79/67/573947967.db2.gz	CYJYGHFPNHKGNB-YFKPBYRVSA-N	0	0	145.158	0.131	10	30		ACEERN
CC/C=N/NC(=S)NC	104082425	573948188	/nfs/dbraw/zinc/94/81/88/573948188.db2.gz	DESVIMJKMQFOGD-QPJJXVBHSA-N	0	0	145.231	0.476	10	30		ACEERN
CC(C)NC(=O)C1=CCCC1=O	238206162	573948228	/nfs/dbraw/zinc/94/82/28/573948228.db2.gz	YPXZITGBYUCCSI-UHFFFAOYSA-N	0	0	167.208	0.800	10	30		ACEERN
N#CCc1nnc(CC2CC2)[nH]1	87584194	573952546	/nfs/dbraw/zinc/95/25/46/573952546.db2.gz	SUZLKXCZTGFZDC-UHFFFAOYSA-N	0	0	162.196	0.823	10	30		ACEERN
CCCN(CC#N)[C@@H](C)C(=O)NCC	45092514	573951843	/nfs/dbraw/zinc/95/18/43/573951843.db2.gz	KLQLTIUXRXDATO-VIFPVBQESA-N	0	0	197.282	0.747	10	30		ACEERN
CCCN(CC#N)C[C@H](C)C(N)=O	45092556	573951855	/nfs/dbraw/zinc/95/18/55/573951855.db2.gz	YTHWPFNJNILYEC-QMMMGPOBSA-N	0	0	183.255	0.343	10	30		ACEERN
CCCNC(=O)N(CC)CC#N	45049562	573951874	/nfs/dbraw/zinc/95/18/74/573951874.db2.gz	SLGOOQLJKMJOEW-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
Cc1cc(=O)ccn1CC#N	259587323	573951911	/nfs/dbraw/zinc/95/19/11/573951911.db2.gz	KXELOGQEKNPETB-UHFFFAOYSA-N	0	0	148.165	0.680	10	30		ACEERN
CC(C)[C@@](O)(C(N)=O)[C@H](C)C#N	238206558	573951918	/nfs/dbraw/zinc/95/19/18/573951918.db2.gz	XBZFDVLEBBKWFK-SVRRBLITSA-N	0	0	170.212	0.018	10	30		ACEERN
O=[N+]([O-])c1cnn(CCC[C@@H]2CO2)c1	308471941	573951934	/nfs/dbraw/zinc/95/19/34/573951934.db2.gz	IGHLKQBSJIIJCY-MRVPVSSYSA-N	0	0	197.194	0.970	10	30		ACEERN
CC[C@@H](C#N)NCCc1nccn1C	45134301	573952006	/nfs/dbraw/zinc/95/20/06/573952006.db2.gz	NYUMHHIAQYHJCA-VIFPVBQESA-N	0	0	192.266	0.854	10	30		ACEERN
CCCN(CC#N)CC(=O)N(C)CC	45092558	573952056	/nfs/dbraw/zinc/95/20/56/573952056.db2.gz	WCVSZZHFKNDSHW-UHFFFAOYSA-N	0	0	197.282	0.700	10	30		ACEERN
O=[N+]([O-])c1cnn(CCC[C@H]2CO2)c1	308471943	573952145	/nfs/dbraw/zinc/95/21/45/573952145.db2.gz	IGHLKQBSJIIJCY-QMMMGPOBSA-N	0	0	197.194	0.970	10	30		ACEERN
CN1CCCC[C@H]1[C@@H](N)C#N	259587311	573952191	/nfs/dbraw/zinc/95/21/91/573952191.db2.gz	KWVWDBCNMOUZOT-YUMQZZPRSA-N	0	0	153.229	0.322	10	30		ACEERN
CCCN(CC#N)[C@@H](C)C(=O)NC	45092518	573952254	/nfs/dbraw/zinc/95/22/54/573952254.db2.gz	MEOZUGUFBYSDSN-QMMMGPOBSA-N	0	0	183.255	0.356	10	30		ACEERN
CC(C)N1C[C@H](C#N)COC1=O	259248540	573952273	/nfs/dbraw/zinc/95/22/73/573952273.db2.gz	IJHNQEKEGXLNRY-ZETCQYMHSA-N	0	0	168.196	0.987	10	30		ACEERN
CC[C@H](O)CN(CC)CC#N	45061663	573952307	/nfs/dbraw/zinc/95/23/07/573952307.db2.gz	HRTQQACFPGQEGU-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
N#C[C@H]1CN(CCC[C@H]2CO2)CCO1	308471437	573952317	/nfs/dbraw/zinc/95/23/17/573952317.db2.gz	IDTVMOCBEVVLFF-UWVGGRQHSA-N	0	0	196.250	0.390	10	30		ACEERN
N#CCc1cnoc1N	87579909	573952347	/nfs/dbraw/zinc/95/23/47/573952347.db2.gz	ZKIBWNOYQGOGDM-UHFFFAOYSA-N	0	0	123.115	0.323	10	30		ACEERN
CC(C)n1nc2c(c1C#N)CNC2	257915659	573952360	/nfs/dbraw/zinc/95/23/60/573952360.db2.gz	QTYJIUGNHAGHTI-UHFFFAOYSA-N	0	0	176.223	0.939	10	30		ACEERN
N#CCCn1ncc(CC#N)c1N	87579907	573952381	/nfs/dbraw/zinc/95/23/81/573952381.db2.gz	SXXIUUAFKHFTEY-UHFFFAOYSA-N	0	0	175.195	0.445	10	30		ACEERN
C=CCNC(=O)C[C@H](C)C(=O)OC	308471458	573952387	/nfs/dbraw/zinc/95/23/87/573952387.db2.gz	KPJPTHFISAHFEE-ZETCQYMHSA-N	0	0	185.223	0.488	10	30		ACEERN
CCCN(CC#N)[C@H](C)C(=O)N(C)C	45092477	573952538	/nfs/dbraw/zinc/95/25/38/573952538.db2.gz	IKJKXRMPMBJKDA-SECBINFHSA-N	0	0	197.282	0.699	10	30		ACEERN
N/N=C/c1ccc[nH]1	104085687	573955403	/nfs/dbraw/zinc/95/54/03/573955403.db2.gz	ZDCIDTXGDXBIMP-XBXARRHUSA-N	0	0	109.132	0.307	10	30		ACEERN
N#CCc1nc(-c2cncs2)n[nH]1	87575483	573955450	/nfs/dbraw/zinc/95/54/50/573955450.db2.gz	ZOTOGFMBMJUMOR-UHFFFAOYSA-N	0	0	191.219	0.994	10	30		ACEERN
CC(C)[C@H](O)C(=O)OCC#N	238209633	573955480	/nfs/dbraw/zinc/95/54/80/573955480.db2.gz	QIORCDVBIFFTCI-LURJTMIESA-N	0	0	157.169	0.070	10	30		ACEERN
CC(C)[C@H]1CC(=O)N(CC=O)O1	258462016	573955542	/nfs/dbraw/zinc/95/55/42/573955542.db2.gz	HEPKAQSQVHSGBJ-SSDOTTSWSA-N	0	0	171.196	0.374	10	30		ACEERN
O=C[C@H]1CCCN(c2ncc[nH]2)C1	104099473	573955601	/nfs/dbraw/zinc/95/56/01/573955601.db2.gz	HGHSMRREZSNSNH-QMMMGPOBSA-N	0	0	179.223	0.825	10	30		ACEERN
C=CC[C@@H](N)C(=O)OC1CCOCC1	127852618	573956077	/nfs/dbraw/zinc/95/60/77/573956077.db2.gz	HWDOPWIOYLTTTF-SECBINFHSA-N	0	0	199.250	0.612	10	30		ACEERN
C[C@](N)(C#N)CCOC1CCOCC1	45215305	573955664	/nfs/dbraw/zinc/95/56/64/573955664.db2.gz	IUIPHJJOFLFHAY-SNVBAGLBSA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@@](N)(C#N)CCOC1CCOCC1	45215308	573955680	/nfs/dbraw/zinc/95/56/80/573955680.db2.gz	IUIPHJJOFLFHAY-JTQLQIEISA-N	0	0	198.266	0.813	10	30		ACEERN
C[C@H](C#N)N(C)CC(=O)NCC1CC1	45144161	573955699	/nfs/dbraw/zinc/95/56/99/573955699.db2.gz	QXENICABFDULNH-MRVPVSSYSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(C)CNC(=O)CN(C)[C@@H](C)C#N	45144167	573955715	/nfs/dbraw/zinc/95/57/15/573955715.db2.gz	RQHHUORWSSJVNV-VIFPVBQESA-N	0	0	197.282	0.602	10	30		ACEERN
C[C@](N)(C#N)CCOC[C@@H]1CCOC1	45215458	573955722	/nfs/dbraw/zinc/95/57/22/573955722.db2.gz	FABNLZXZCSHWPB-NXEZZACHSA-N	0	0	198.266	0.671	10	30		ACEERN
CCCNC(=O)N(C)[C@@H](C)C#N	45142999	573955766	/nfs/dbraw/zinc/95/57/66/573955766.db2.gz	VHLGUJMEJIWOSI-ZETCQYMHSA-N	0	0	169.228	0.950	10	30		ACEERN
N#CC1([C@@H](N)c2ccncc2)COC1	259249984	573955772	/nfs/dbraw/zinc/95/57/72/573955772.db2.gz	GJICESHWBWXUCR-VIFPVBQESA-N	0	0	189.218	0.622	10	30		ACEERN
N#CC1([C@H](N)c2ccncc2)COC1	259249981	573955789	/nfs/dbraw/zinc/95/57/89/573955789.db2.gz	GJICESHWBWXUCR-SECBINFHSA-N	0	0	189.218	0.622	10	30		ACEERN
CC(C)Oc1cccc(/C(N)=N/O)n1	81621582	573955880	/nfs/dbraw/zinc/95/58/80/573955880.db2.gz	HHATUDUYSAXGBD-UHFFFAOYSA-N	0	0	195.222	0.963	10	30		ACEERN
C[C@@](N)(C#N)CCOC[C@H]1CCOC1	45215465	573955908	/nfs/dbraw/zinc/95/59/08/573955908.db2.gz	FABNLZXZCSHWPB-UWVGGRQHSA-N	0	0	198.266	0.671	10	30		ACEERN
CC1=C(CO)C(C)(C)C(=O)CC1=O	238209573	573955988	/nfs/dbraw/zinc/95/59/88/573955988.db2.gz	VDSNUENXAIRUNK-UHFFFAOYSA-N	0	0	182.219	0.863	10	30		ACEERN
CCOc1cccc(/C(N)=N/O)n1	81621431	573956047	/nfs/dbraw/zinc/95/60/47/573956047.db2.gz	LEYDJVYBIXKWQR-UHFFFAOYSA-N	0	0	181.195	0.575	10	30		ACEERN
CC(C)[C@@]1(O)C=CC(=O)C1	238210714	573956048	/nfs/dbraw/zinc/95/60/48/573956048.db2.gz	ZSPREHCZEOGWJI-MRVPVSSYSA-N	0	0	140.182	0.903	10	30		ACEERN
CC(C)C[C@@](C)(O)C=O	85073688	573963255	/nfs/dbraw/zinc/96/32/55/573963255.db2.gz	QWKREPSZGHHLAY-SSDOTTSWSA-N	0	0	130.187	0.982	10	30		ACEERN
CS/C(=N\C#N)N[C@H]1CCCOC1	87587628	573963316	/nfs/dbraw/zinc/96/33/16/573963316.db2.gz	BSFLSTDYZOASIG-ZETCQYMHSA-N	0	0	199.279	0.955	10	30		ACEERN
CC1=CC(=O)C=CS1(=O)=O	238216343	573963363	/nfs/dbraw/zinc/96/33/63/573963363.db2.gz	ATTVVRBDRZJTEP-UHFFFAOYSA-N	0	0	158.178	0.401	10	30		ACEERN
N#CCCn1nc(NC2CC2)nc1N	87587047	573963401	/nfs/dbraw/zinc/96/34/01/573963401.db2.gz	CSNRNYMMRPRCHR-UHFFFAOYSA-N	0	0	192.226	0.348	10	30		ACEERN
CC(C)[C@H](O)[C@@H](S)CCO	238216781	573963516	/nfs/dbraw/zinc/96/35/16/573963516.db2.gz	NGWPPSBVVSKAMK-BQBZGAKWSA-N	0	0	164.270	0.684	10	30		ACEERN
CCCN(C)C[C@@](C)(C#N)NC	45175821	573963526	/nfs/dbraw/zinc/96/35/26/573963526.db2.gz	NIEAFQGYVRMWGF-SECBINFHSA-N	0	0	169.272	0.830	10	30		ACEERN
C#CC[C@@H](N)c1nc(COCC)no1	127789016	573963530	/nfs/dbraw/zinc/96/35/30/573963530.db2.gz	STNGJGQGGGFESW-SSDOTTSWSA-N	0	0	195.222	0.629	10	30		ACEERN
CC1=CC(=O)CC(=O)[C@@]1(C)O	238216497	573963535	/nfs/dbraw/zinc/96/35/35/573963535.db2.gz	OEJKQQZLTDOZQI-QMMMGPOBSA-N	0	0	154.165	0.226	10	30		ACEERN
C#CC[C@@H](N)c1nc([C@H](C)OC)no1	127792682	573963598	/nfs/dbraw/zinc/96/35/98/573963598.db2.gz	AGWYSFGZOPBFLD-NKWVEPMBSA-N	0	0	195.222	0.800	10	30		ACEERN
CCCCC#C[C@@H](O)[C@@H](C)O	238216527	573963644	/nfs/dbraw/zinc/96/36/44/573963644.db2.gz	IQVZLGJYRIRNCP-RKDXNWHRSA-N	0	0	156.225	0.922	10	30		ACEERN
CC1=CC(=O)CC(=O)[C@]1(C)O	238216504	573963654	/nfs/dbraw/zinc/96/36/54/573963654.db2.gz	OEJKQQZLTDOZQI-MRVPVSSYSA-N	0	0	154.165	0.226	10	30		ACEERN
C=CCNC(=O)c1ccnc(CO)c1	259029014	573963708	/nfs/dbraw/zinc/96/37/08/573963708.db2.gz	SRWDJSLHIMSDFP-UHFFFAOYSA-N	0	0	192.218	0.490	10	30		ACEERN
CS/C(=N\C#N)NC[C@@H]1CCCO1	87587315	573963712	/nfs/dbraw/zinc/96/37/12/573963712.db2.gz	DYOQCGLLDPUNHF-ZETCQYMHSA-N	0	0	199.279	0.955	10	30		ACEERN
C#CC[C@@H](N)c1nc([C@@H](C)OC)no1	127792901	573963714	/nfs/dbraw/zinc/96/37/14/573963714.db2.gz	AGWYSFGZOPBFLD-RNFRBKRXSA-N	0	0	195.222	0.800	10	30		ACEERN
CC1=CC(=O)CCS1(=O)=O	238216737	573963784	/nfs/dbraw/zinc/96/37/84/573963784.db2.gz	XJZAHLFLAGMUSX-UHFFFAOYSA-N	0	0	160.194	0.278	10	30		ACEERN
CS/C(=N\C#N)N[C@H](C)CO	87587618	573963897	/nfs/dbraw/zinc/96/38/97/573963897.db2.gz	IHJGURFQZSGVMU-RXMQYKEDSA-N	0	0	173.241	0.157	10	30		ACEERN
CC(C)CN(C)C[C@@](C)(N)C#N	45175746	573964019	/nfs/dbraw/zinc/96/40/19/573964019.db2.gz	MXHLGKVOXZOFRR-VIFPVBQESA-N	0	0	169.272	0.815	10	30		ACEERN
CC(C)N(CC#N)CCCO	42503924	573966156	/nfs/dbraw/zinc/96/61/56/573966156.db2.gz	IHTVXZYQMNAGEM-UHFFFAOYSA-N	0	0	156.229	0.603	10	30		ACEERN
CCC/N=C/N1CCNC1=O	238219841	573966176	/nfs/dbraw/zinc/96/61/76/573966176.db2.gz	DYUDQIPSUOTJIJ-SOFGYWHQSA-N	0	0	155.201	0.450	10	30		ACEERN
CCCCN=C(NC#N)OC	238218148	573966186	/nfs/dbraw/zinc/96/61/86/573966186.db2.gz	STMIYTQGBUCCKJ-UHFFFAOYSA-N	0	0	155.201	0.860	10	30		ACEERN
C=C=CC(=O)c1cn[nH]n1	87598777	573966213	/nfs/dbraw/zinc/96/62/13/573966213.db2.gz	BBJFSDZOVRIFDB-UHFFFAOYSA-N	0	0	135.126	0.011	10	30		ACEERN
C[C@@](N)(C#N)CCSc1nc[nH]n1	45217757	573965587	/nfs/dbraw/zinc/96/55/87/573965587.db2.gz	IPVKXRHEZLZFNM-ZETCQYMHSA-N	0	0	197.267	0.528	10	30		ACEERN
N#CC1(NCC(F)(F)F)COC1	87597600	573966263	/nfs/dbraw/zinc/96/62/63/573966263.db2.gz	UGNYMHSTLCXZTD-UHFFFAOYSA-N	0	0	180.129	0.431	10	30		ACEERN
CCCC#CCOC(=O)C=O	238218973	573965754	/nfs/dbraw/zinc/96/57/54/573965754.db2.gz	GJAXXDJFDGRYQX-UHFFFAOYSA-N	0	0	154.165	0.532	10	30		ACEERN
Cc1cc(-c2nonc2C#N)on1	259588292	573965820	/nfs/dbraw/zinc/96/58/20/573965820.db2.gz	FUPDXRWGBFBPPW-UHFFFAOYSA-N	0	0	176.135	0.905	10	30		ACEERN
CC(C)=CC(=O)c1cn[nH]n1	87598550	573965846	/nfs/dbraw/zinc/96/58/46/573965846.db2.gz	KNBLIIDVCSNYHP-UHFFFAOYSA-N	0	0	151.169	0.954	10	30		ACEERN
CCC(=O)O[C@H](C#N)CC#N	238219618	573965974	/nfs/dbraw/zinc/96/59/74/573965974.db2.gz	UFXDSKLEVJNVBB-LURJTMIESA-N	0	0	152.153	0.745	10	30		ACEERN
C[C@](O)(C=O)c1cncc(F)c1	85073967	573966025	/nfs/dbraw/zinc/96/60/25/573966025.db2.gz	VTBCCCAHEPOSOS-QMMMGPOBSA-N	0	0	169.155	0.627	10	30		ACEERN
N#CC1(NC2CCCC2)COC1	87597588	573966033	/nfs/dbraw/zinc/96/60/33/573966033.db2.gz	KDIOLWCCSYNSOB-UHFFFAOYSA-N	0	0	166.224	0.811	10	30		ACEERN
C[C@@](O)(C=O)Cc1ccccn1	85073979	573966060	/nfs/dbraw/zinc/96/60/60/573966060.db2.gz	BDDBBWVMHVFXGA-VIFPVBQESA-N	0	0	165.192	0.574	10	30		ACEERN
C=CC[C@H](N)c1nc(CN(C)C)no1	127790701	573966064	/nfs/dbraw/zinc/96/60/64/573966064.db2.gz	AMZWOKICSDOLST-ZETCQYMHSA-N	0	0	196.254	0.707	10	30		ACEERN
CCCCOC[C@@H](C#N)NC	45330301	573966281	/nfs/dbraw/zinc/96/62/81/573966281.db2.gz	CEDJXFUWGXNDHE-MRVPVSSYSA-N	0	0	156.229	0.915	10	30		ACEERN
CCCN[C@H](C#N)CN(C)C1CC1	45309103	573966109	/nfs/dbraw/zinc/96/61/09/573966109.db2.gz	UEMZHSOIYTVXNV-SECBINFHSA-N	0	0	181.283	0.972	10	30		ACEERN
C[C@](O)(C=O)[C@H]1Cc2ccccc2N1	85073899	573966116	/nfs/dbraw/zinc/96/61/16/573966116.db2.gz	TYJNYLCNWYDRLU-MNOVXSKESA-N	0	0	191.230	0.973	10	30		ACEERN
CC1=CC(=O)[C@@H](C(N)=O)CC1	238219543	573966125	/nfs/dbraw/zinc/96/61/25/573966125.db2.gz	MWXYEARTVBMFDH-LURJTMIESA-N	0	0	153.181	0.397	10	30		ACEERN
CCN[C@H](C#N)COC[C@@H]1CCCO1	45325290	573977031	/nfs/dbraw/zinc/97/70/31/573977031.db2.gz	DXVOIPWOWKRETP-ZJUUUORDSA-N	0	0	198.266	0.684	10	30		ACEERN
COC(C#N)(CC#N)OC	104400746	573977071	/nfs/dbraw/zinc/97/70/71/573977071.db2.gz	FTUKJDOJQKUQBF-UHFFFAOYSA-N	0	0	140.142	0.413	10	30		ACEERN
CC1(C)CCOS(=O)(=O)[C@H]1CO	238220478	573977080	/nfs/dbraw/zinc/97/70/80/573977080.db2.gz	KULUVAAAYVCCEQ-LURJTMIESA-N	0	0	194.252	0.124	10	30		ACEERN
C[C@@](N)(C#N)CCCn1cncn1	45322041	573977113	/nfs/dbraw/zinc/97/71/13/573977113.db2.gz	CVOZWEMNRCNOLJ-QMMMGPOBSA-N	0	0	179.227	0.299	10	30		ACEERN
CC(C)N[C@H](C#N)Cn1ccnc1	45321479	573977174	/nfs/dbraw/zinc/97/71/74/573977174.db2.gz	DILUNXHWDGHBRK-SECBINFHSA-N	0	0	178.239	0.773	10	30		ACEERN
CCO[C@@]1(C#N)CCS(=O)(=O)C1	85090743	573976505	/nfs/dbraw/zinc/97/65/05/573976505.db2.gz	PAIGYLDEXXEPCS-SSDOTTSWSA-N	0	0	189.236	0.104	10	30		ACEERN
CCC(=O)O[C@@H]1C=CC(=O)CO1	238220925	573976511	/nfs/dbraw/zinc/97/65/11/573976511.db2.gz	ZVRSZZRFBLRYBA-MRVPVSSYSA-N	0	0	170.164	0.421	10	30		ACEERN
CCCN[C@@H](C#N)Cn1cncn1	45322023	573976516	/nfs/dbraw/zinc/97/65/16/573976516.db2.gz	RAMGCPPURYXOLL-QMMMGPOBSA-N	0	0	179.227	0.170	10	30		ACEERN
CC1=CC(=O)[C@@](C)(C#N)C1=O	238220548	573976532	/nfs/dbraw/zinc/97/65/32/573976532.db2.gz	ZJWHPLFTWOBYSY-MRVPVSSYSA-N	0	0	149.149	0.614	10	30		ACEERN
CCCCN1CCN=C1NC#N	238221322	573976541	/nfs/dbraw/zinc/97/65/41/573976541.db2.gz	GLHYFDYMDBPIGS-UHFFFAOYSA-N	0	0	166.228	0.529	10	30		ACEERN
CCOCCOC[C@H](C#N)NC	45325439	573976560	/nfs/dbraw/zinc/97/65/60/573976560.db2.gz	VDRKJAVSORQIMR-QMMMGPOBSA-N	0	0	172.228	0.151	10	30		ACEERN
C=CC[C@H](N)C(=O)OCCOCC	127824757	573976565	/nfs/dbraw/zinc/97/65/65/573976565.db2.gz	BOCHTPOYZFGRSL-QMMMGPOBSA-N	0	0	187.239	0.470	10	30		ACEERN
CC(=O)[C@@]1(C)OC(C)=CC1=O	238220584	573976585	/nfs/dbraw/zinc/97/65/85/573976585.db2.gz	VWEMSBYQXDDBAJ-MRVPVSSYSA-N	0	0	154.165	0.837	10	30		ACEERN
Cc1nccn1C[C@@H](C#N)NC1CC1	45321616	573976593	/nfs/dbraw/zinc/97/65/93/573976593.db2.gz	MXMWRNAZBIFUEQ-SNVBAGLBSA-N	0	0	190.250	0.836	10	30		ACEERN
CCN[C@H](C#N)Cn1nc(C)nc1C	45322731	573976602	/nfs/dbraw/zinc/97/66/02/573976602.db2.gz	FSTRVUGAJJYJGD-SECBINFHSA-N	0	0	193.254	0.397	10	30		ACEERN
CC[C@@H](CC#N)N[C@H](C)C(=O)NC	42562738	573976684	/nfs/dbraw/zinc/97/66/84/573976684.db2.gz	SDXHVPKXQOLUIR-SFYZADRCSA-N	0	0	183.255	0.403	10	30		ACEERN
C[C@@H](O)Cc1cc(C#N)c(O)cc1O	258194232	573976703	/nfs/dbraw/zinc/97/67/03/573976703.db2.gz	XQIFQTQJKMGLDU-ZCFIWIBFSA-N	0	0	193.202	0.893	10	30		ACEERN
CC1(C)CCOS(=O)(=O)[C@@H]1CO	238220453	573976768	/nfs/dbraw/zinc/97/67/68/573976768.db2.gz	KULUVAAAYVCCEQ-ZCFIWIBFSA-N	0	0	194.252	0.124	10	30		ACEERN
CO[C@]1(C#N)CCCOC1	85090868	573976773	/nfs/dbraw/zinc/97/67/73/573976773.db2.gz	IGENOTNBXBPQLE-ZETCQYMHSA-N	0	0	141.170	0.706	10	30		ACEERN
CCCN[C@H](C#N)Cn1cncn1	45322020	573976786	/nfs/dbraw/zinc/97/67/86/573976786.db2.gz	RAMGCPPURYXOLL-MRVPVSSYSA-N	0	0	179.227	0.170	10	30		ACEERN
CCN[C@@H](C#N)COCCCOC	45323231	573976814	/nfs/dbraw/zinc/97/68/14/573976814.db2.gz	PVUIVVBKFBHFBN-VIFPVBQESA-N	0	0	186.255	0.541	10	30		ACEERN
CC(C)N[C@@H](C#N)Cn1cncn1	45322029	573976824	/nfs/dbraw/zinc/97/68/24/573976824.db2.gz	RWUIJZDHQNSEIU-QMMMGPOBSA-N	0	0	179.227	0.168	10	30		ACEERN
O=CCCCc1c[nH]cn1	104400976	573976854	/nfs/dbraw/zinc/97/68/54/573976854.db2.gz	SKOVGEKYPHWJNF-UHFFFAOYSA-N	0	0	138.170	0.931	10	30		ACEERN
CCO[C@](C)(C#N)COC	85090704	573976868	/nfs/dbraw/zinc/97/68/68/573976868.db2.gz	OVMDNWIPDVJXOH-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
Cc1nccn1C[C@H](C#N)NC1CC1	45321622	573976870	/nfs/dbraw/zinc/97/68/70/573976870.db2.gz	MXMWRNAZBIFUEQ-JTQLQIEISA-N	0	0	190.250	0.836	10	30		ACEERN
COCC[C@](C)(C#N)OC	85090926	573976873	/nfs/dbraw/zinc/97/68/73/573976873.db2.gz	AHEDPHMCGJRJPJ-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C[C@H](CN(CCC#N)C1CC1)C(N)=O	42549146	573976874	/nfs/dbraw/zinc/97/68/74/573976874.db2.gz	VVKVZMWUNQAAOS-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
CO[C@@H](C#N)[C@@H]1CCCOC1	85090928	573976999	/nfs/dbraw/zinc/97/69/99/573976999.db2.gz	MNQKSMWXWSGELS-SFYZADRCSA-N	0	0	155.197	0.952	10	30		ACEERN
CCC(=O)[C@@H](O)[C@@H](C)C=O	238225473	573984144	/nfs/dbraw/zinc/98/41/44/573984144.db2.gz	CWUNGKILWJITLN-FSPLSTOPSA-N	0	0	144.170	0.161	10	30		ACEERN
COCCCC[C@@H](C#N)CO	127980812	573984174	/nfs/dbraw/zinc/98/41/74/573984174.db2.gz	WUTOCICDZONCTL-QMMMGPOBSA-N	0	0	157.213	0.935	10	30		ACEERN
CCC(=O)[C@@H](O)[C@H](C)C=O	238225585	573984280	/nfs/dbraw/zinc/98/42/80/573984280.db2.gz	CWUNGKILWJITLN-VDTYLAMSSA-N	0	0	144.170	0.161	10	30		ACEERN
CC1(C)C[C@@H](O)[C@H](C#N)CO1	259589691	573984307	/nfs/dbraw/zinc/98/43/07/573984307.db2.gz	LEJNOJVORSXYTK-RNFRBKRXSA-N	0	0	155.197	0.686	10	30		ACEERN
N#CC[C@@H](N)c1ccc([N+](=O)[O-])cn1	104454415	573984335	/nfs/dbraw/zinc/98/43/35/573984335.db2.gz	WVUDPNVOOXEZIT-SSDOTTSWSA-N	0	0	192.178	0.903	10	30		ACEERN
N#CC1(N)CC2(COC2)C1	259589676	573984376	/nfs/dbraw/zinc/98/43/76/573984376.db2.gz	LEGPZUZVKHEDBJ-UHFFFAOYSA-N	0	0	138.170	0.018	10	30		ACEERN
Cn1cc(C(=O)C=CO)cn1	110898884	573984380	/nfs/dbraw/zinc/98/43/80/573984380.db2.gz	CUYYLTCITVARFO-NSCUHMNNSA-N	0	0	152.153	0.675	10	30		ACEERN
Cc1nnc(C(C#N)C#N)s1	82095046	573984409	/nfs/dbraw/zinc/98/44/09/573984409.db2.gz	LOCLHXMVKGSIIZ-UHFFFAOYSA-N	0	0	164.193	0.977	10	30		ACEERN
C#Cc1ccc([N+](=O)[O-])c(OC)n1	223700912	573984463	/nfs/dbraw/zinc/98/44/63/573984463.db2.gz	LHXSHSHHLBVCRZ-UHFFFAOYSA-N	0	0	178.147	0.980	10	30		ACEERN
O=CCNC(=O)NCc1ccco1	258195154	573984486	/nfs/dbraw/zinc/98/44/86/573984486.db2.gz	PGGMKYCAXYVJDD-UHFFFAOYSA-N	0	0	182.179	0.278	10	30		ACEERN
CCO[C@H](C=O)OC	82088189	573984516	/nfs/dbraw/zinc/98/45/16/573984516.db2.gz	WTJQHYPHINNSGE-RXMQYKEDSA-N	0	0	118.132	0.194	10	30		ACEERN
O=C([O-])C#CCC[NH+]1CCCC1	258195383	573984602	/nfs/dbraw/zinc/98/46/02/573984602.db2.gz	MZECUSWUUCSWPZ-UHFFFAOYSA-N	0	0	167.208	0.560	10	30		ACEERN
N#CCCCC(=O)C#N	82062996	573984750	/nfs/dbraw/zinc/98/47/50/573984750.db2.gz	HYTJCDIIRHSNMF-UHFFFAOYSA-N	0	0	122.127	0.773	10	30		ACEERN
CN[C@H](C#N)CSc1ncnn1C	127986289	573984848	/nfs/dbraw/zinc/98/48/48/573984848.db2.gz	DTBULHJZNWPRLL-ZCFIWIBFSA-N	0	0	197.267	0.019	10	30		ACEERN
CCCc1ncc(/C(N)=N/O)c(N)n1	238230149	573984864	/nfs/dbraw/zinc/98/48/64/573984864.db2.gz	MYNABVIJWMFUHO-UHFFFAOYSA-N	0	0	195.226	0.106	10	30		ACEERN
C=C(CO)[C@H]1CCCS1(=O)=O	258195352	573985671	/nfs/dbraw/zinc/98/56/71/573985671.db2.gz	MXBQAESEKHOXEG-SSDOTTSWSA-N	0	0	176.237	0.112	10	30		ACEERN
CC1=CC(C)(C)[C@@H](O)C1=O	238224801	573985694	/nfs/dbraw/zinc/98/56/94/573985694.db2.gz	LKRNQWJBCXSLPF-ZETCQYMHSA-N	0	0	140.182	0.903	10	30		ACEERN
C[C@H](C=O)N1CCCC1=O	82062855	573984916	/nfs/dbraw/zinc/98/49/16/573984916.db2.gz	XWKVQLBQTYGLCL-ZCFIWIBFSA-N	0	0	141.170	0.196	10	30		ACEERN
CC1=CC(C)(C)[C@H](O)C1=O	238225123	573984976	/nfs/dbraw/zinc/98/49/76/573984976.db2.gz	LKRNQWJBCXSLPF-SSDOTTSWSA-N	0	0	140.182	0.903	10	30		ACEERN
N#CC[C@@H](N)c1ncccc1CO	104451019	573985166	/nfs/dbraw/zinc/98/51/66/573985166.db2.gz	QCFZSPKBTDPOMG-MRVPVSSYSA-N	0	0	177.207	0.487	10	30		ACEERN
CCCn1nncc1[C@](C)(O)C=O	127981143	573985184	/nfs/dbraw/zinc/98/51/84/573985184.db2.gz	DVRGSDXWSCUOIG-MRVPVSSYSA-N	0	0	183.211	0.095	10	30		ACEERN
N#CC[C@@H](N)c1cccnc1[N+](=O)[O-]	104451411	573985198	/nfs/dbraw/zinc/98/51/98/573985198.db2.gz	QXRQXGZUYJRPTF-SSDOTTSWSA-N	0	0	192.178	0.903	10	30		ACEERN
CCCc1nnc(NC(=O)CC#N)[nH]1	238224321	573985249	/nfs/dbraw/zinc/98/52/49/573985249.db2.gz	BODUZUTZDRTLCU-UHFFFAOYSA-N	0	0	193.210	0.609	10	30		ACEERN
CNC(=O)[C@@H](C)N[C@H](C)CC#N	42562875	573985253	/nfs/dbraw/zinc/98/52/53/573985253.db2.gz	SPSXGOJAQXYCFM-RNFRBKRXSA-N	0	0	169.228	0.013	10	30		ACEERN
COCC[C@@H](CO)CS	258195147	573985310	/nfs/dbraw/zinc/98/53/10/573985310.db2.gz	PGAXVUWKAKVAGM-LURJTMIESA-N	0	0	150.243	0.561	10	30		ACEERN
CC/C=C/[C@H]1O[C@@H]1C=O	238225034	573985383	/nfs/dbraw/zinc/98/53/83/573985383.db2.gz	QQHPPJWMOGGUOH-KYNVUQBWSA-N	0	0	126.155	0.919	10	30		ACEERN
N#CC[C@@H](N)c1cc(C#N)ccn1	104450636	573985481	/nfs/dbraw/zinc/98/54/81/573985481.db2.gz	OBOZODPQIPSECY-MRVPVSSYSA-N	0	0	172.191	0.867	10	30		ACEERN
CC(=O)N=C1NCCCS1	82052256	573985496	/nfs/dbraw/zinc/98/54/96/573985496.db2.gz	OANUNZSILUVHKR-UHFFFAOYSA-N	0	0	158.226	0.615	10	30		ACEERN
N#CCn1cccc1C#N	82050993	573985527	/nfs/dbraw/zinc/98/55/27/573985527.db2.gz	XQJVHYFEHRBWRI-UHFFFAOYSA-N	0	0	131.138	0.883	10	30		ACEERN
CC1(C)COC([C@@H](CO)CC#N)=N1	238232810	573990876	/nfs/dbraw/zinc/99/08/76/573990876.db2.gz	IFHBRWBXKFWLCW-SSDOTTSWSA-N	0	0	182.223	0.716	10	30		ACEERN
O=C[C@H](F)c1c[nH]cn1	104464186	573990922	/nfs/dbraw/zinc/99/09/22/573990922.db2.gz	IHXFXFDPHQBTQR-BYPYZUCNSA-N	0	0	128.106	0.619	10	30		ACEERN
CCC1(NC(C)=O)C=CC(=O)C=C1	238233047	573990943	/nfs/dbraw/zinc/99/09/43/573990943.db2.gz	SNXINIIVTKRCGR-UHFFFAOYSA-N	0	0	179.219	0.966	10	30		ACEERN
COCC[C@H](F)C=O	104466303	573990945	/nfs/dbraw/zinc/99/09/45/573990945.db2.gz	ZKRYWSACVKKMSJ-YFKPBYRVSA-N	0	0	120.123	0.560	10	30		ACEERN
CCC(=O)[C@H](O)[C@@H](C)C=O	238232738	573990952	/nfs/dbraw/zinc/99/09/52/573990952.db2.gz	CWUNGKILWJITLN-CAHLUQPWSA-N	0	0	144.170	0.161	10	30		ACEERN
CCC(=O)[C@H](O)[C@H](C)C=O	238232856	573991000	/nfs/dbraw/zinc/99/10/00/573991000.db2.gz	CWUNGKILWJITLN-IYSWYEEDSA-N	0	0	144.170	0.161	10	30		ACEERN
C#CC[C@](O)(CCC)[C@@H](C)O	238233223	573991102	/nfs/dbraw/zinc/99/11/02/573991102.db2.gz	FFTGHHLMOWPXCN-BDAKNGLRSA-N	0	0	156.225	0.922	10	30		ACEERN
O=C[C@H](F)CCc1ncc[nH]1	104465210	573991115	/nfs/dbraw/zinc/99/11/15/573991115.db2.gz	BTIACMJRDMQJKP-ZCFIWIBFSA-N	0	0	156.160	0.879	10	30		ACEERN
COCC[C@@H](F)C=O	104466307	573991208	/nfs/dbraw/zinc/99/12/08/573991208.db2.gz	ZKRYWSACVKKMSJ-RXMQYKEDSA-N	0	0	120.123	0.560	10	30		ACEERN
C#CC[C@](O)(CCC)[C@H](C)O	238233236	573991257	/nfs/dbraw/zinc/99/12/57/573991257.db2.gz	FFTGHHLMOWPXCN-IUCAKERBSA-N	0	0	156.225	0.922	10	30		ACEERN
C=CCN1CC[C@H]([N@H+](C)CC(=O)[O-])C1	259263641	573991644	/nfs/dbraw/zinc/99/16/44/573991644.db2.gz	JJWKJFHSSFEAEM-VIFPVBQESA-N	0	0	198.266	0.263	10	30		ACEERN
N#Cc1cnc2nnc(Cl)n2c1	104467392	573991266	/nfs/dbraw/zinc/99/12/66/573991266.db2.gz	WDULZLHPXUZRCO-UHFFFAOYSA-N	0	0	179.570	0.649	10	30		ACEERN
CC(C)(C(=O)[N-]C#N)N1CC[NH2+]CC1	87638930	573991339	/nfs/dbraw/zinc/99/13/39/573991339.db2.gz	RLIOACFTSRCKPG-UHFFFAOYSA-N	0	0	196.254	0.108	10	30		ACEERN
COC(=O)C[C@@H](F)C=O	104464664	573991360	/nfs/dbraw/zinc/99/13/60/573991360.db2.gz	TUEXCESZJMPHOS-SCSAIBSYSA-N	0	0	134.106	0.087	10	30		ACEERN
O=C[C@H](F)Cc1c[nH]cn1	104464694	573991417	/nfs/dbraw/zinc/99/14/17/573991417.db2.gz	MNTUEHILNUBPHO-RXMQYKEDSA-N	0	0	142.133	0.489	10	30		ACEERN
C#C[C@H](O)OCCCC	238233359	573991503	/nfs/dbraw/zinc/99/15/03/573991503.db2.gz	ZLHFQVUJDAVDRJ-SSDOTTSWSA-N	0	0	128.171	0.755	10	30		ACEERN
C=CCN1CC[C@@H]([N@H+](C)CC(=O)[O-])C1	259263639	573991528	/nfs/dbraw/zinc/99/15/28/573991528.db2.gz	JJWKJFHSSFEAEM-SECBINFHSA-N	0	0	198.266	0.263	10	30		ACEERN
CC1(C)CO[C@H](C=O)CO1	238235265	573995897	/nfs/dbraw/zinc/99/58/97/573995897.db2.gz	SEOLWZAFJMKEPG-ZCFIWIBFSA-N	0	0	144.170	0.379	10	30		ACEERN
C[C@@H](CO)CSCC=O	85139661	573995322	/nfs/dbraw/zinc/99/53/22/573995322.db2.gz	BDGOHSKNBPQFGU-LURJTMIESA-N	0	0	148.227	0.547	10	30		ACEERN
CC1(C)COC[C@H](C=O)O1	238234544	573995324	/nfs/dbraw/zinc/99/53/24/573995324.db2.gz	HJXUHEYEVNTSHL-LURJTMIESA-N	0	0	144.170	0.379	10	30		ACEERN
C#CC[C@@H]1NC(=O)N(CCCC)C1=O	128019189	573995462	/nfs/dbraw/zinc/99/54/62/573995462.db2.gz	QGDGGJBAPZFDGD-QMMMGPOBSA-N	0	0	194.234	0.730	10	30		ACEERN
O=CCCSCCCO	85164040	573995488	/nfs/dbraw/zinc/99/54/88/573995488.db2.gz	DFDOEZAEMPHEJQ-UHFFFAOYSA-N	0	0	148.227	0.691	10	30		ACEERN
CC1(C)CO[C@@H](C=O)CO1	238234788	573995578	/nfs/dbraw/zinc/99/55/78/573995578.db2.gz	SEOLWZAFJMKEPG-LURJTMIESA-N	0	0	144.170	0.379	10	30		ACEERN
CC1(C)CO[C@@H]1C#N	238234996	573995821	/nfs/dbraw/zinc/99/58/21/573995821.db2.gz	DHZRTQRVZNRARJ-RXMQYKEDSA-N	0	0	111.144	0.935	10	30		ACEERN
Cn1cncc1CC=O	85169405	574001198	/nfs/dbraw/zinc/00/11/98/574001198.db2.gz	RNTINUZQAGELJR-UHFFFAOYSA-N	0	0	124.143	0.162	10	30		ACEERN
CCNC(=O)N1CCO/C1=N\C	238238904	574001282	/nfs/dbraw/zinc/00/12/82/574001282.db2.gz	HOOZWSJYRNPIDT-FPLPWBNLSA-N	0	0	171.200	0.034	10	30		ACEERN
C#CCN[C@H](C#N)c1cncn1C	85170434	574001316	/nfs/dbraw/zinc/00/13/16/574001316.db2.gz	WGOFCYCQPDNPNN-MRVPVSSYSA-N	0	0	174.207	0.208	10	30		ACEERN
CCC[C@@]1(C=O)CO1	238237384	574001361	/nfs/dbraw/zinc/00/13/61/574001361.db2.gz	YUSHPMOSILIHEO-ZCFIWIBFSA-N	0	0	114.144	0.754	10	30		ACEERN
N#CCc1cc([C@@H]([NH3+])C(=O)[O-])cs1	104480481	574001366	/nfs/dbraw/zinc/00/13/66/574001366.db2.gz	OOAVJNAXJJWWQV-SSDOTTSWSA-N	0	0	196.231	0.899	10	30		ACEERN
N#Cc1cnc(C#N)s1	306472322	574001504	/nfs/dbraw/zinc/00/15/04/574001504.db2.gz	SWIQULIHLGWKEB-UHFFFAOYSA-N	0	0	135.151	0.886	10	30		ACEERN
CCC[C@@]1(O)CCO[C@H](C=O)C1	238238579	574001522	/nfs/dbraw/zinc/00/15/22/574001522.db2.gz	OJYZJIVQGFVCOO-DTWKUNHWSA-N	0	0	172.224	0.896	10	30		ACEERN
CCC(=O)N=C1N=C(CC)N1	238237637	574001640	/nfs/dbraw/zinc/00/16/40/574001640.db2.gz	IKYZAZLGNKYBSM-UHFFFAOYSA-N	0	0	153.185	0.691	10	30		ACEERN
CCn1ccn(C[C@@H](C)C#N)c1=O	87666398	574005454	/nfs/dbraw/zinc/00/54/54/574005454.db2.gz	UQFMWAOOIVXIAE-QMMMGPOBSA-N	0	0	179.223	0.829	10	30		ACEERN
CC(C)n1ccn(C[C@H]2CO2)c1=O	87666373	574005466	/nfs/dbraw/zinc/00/54/66/574005466.db2.gz	PLSTWIBOFJGKFT-QMMMGPOBSA-N	0	0	182.223	0.630	10	30		ACEERN
C=CCN1CC(N2C(=O)CCC2=O)C1	585379324	574005527	/nfs/dbraw/zinc/00/55/27/574005527.db2.gz	JAKYDTXQPSTDQM-UHFFFAOYSA-N	0	0	194.234	0.006	10	30		ACEERN
CCn1cncc1[C@H](C#N)NC	85184624	574005711	/nfs/dbraw/zinc/00/57/11/574005711.db2.gz	IZYAZPHXXXXNHC-ZETCQYMHSA-N	0	0	164.212	0.687	10	30		ACEERN
CCn1cncc1[C@H](N)C#N	85184613	574005755	/nfs/dbraw/zinc/00/57/55/574005755.db2.gz	FZSVQPPWPOBFHE-ZCFIWIBFSA-N	0	0	150.185	0.426	10	30		ACEERN
CC(C)n1ccn(CC=O)c1=O	87666611	574005769	/nfs/dbraw/zinc/00/57/69/574005769.db2.gz	KHYUWTCBKAUPFJ-UHFFFAOYSA-N	0	0	168.196	0.430	10	30		ACEERN
C[C@@H](C#N)Cn1ccn(C)c1=O	87666405	574005886	/nfs/dbraw/zinc/00/58/86/574005886.db2.gz	CVPOBYJKGZVQTN-ZETCQYMHSA-N	0	0	165.196	0.346	10	30		ACEERN
CCCn1cncc1[C@H](N)C#N	85186842	574005909	/nfs/dbraw/zinc/00/59/09/574005909.db2.gz	NYTKBXQRLBBMKR-SSDOTTSWSA-N	0	0	164.212	0.816	10	30		ACEERN
CCn1cncc1[C@@H](N)C#N	85184615	574008032	/nfs/dbraw/zinc/00/80/32/574008032.db2.gz	FZSVQPPWPOBFHE-LURJTMIESA-N	0	0	150.185	0.426	10	30		ACEERN
C[C@H]1C[C@@H]1NC(=O)C1(C#N)CC1	87671729	574008098	/nfs/dbraw/zinc/00/80/98/574008098.db2.gz	ILFLZKNQJOYDMK-BQBZGAKWSA-N	0	0	164.208	0.815	10	30		ACEERN
N#CC1(C(=O)Nc2ncccn2)CC1	87671584	574007604	/nfs/dbraw/zinc/00/76/04/574007604.db2.gz	FZNFZQINJIJLAM-UHFFFAOYSA-N	0	0	188.190	0.719	10	30		ACEERN
CNC(=O)c1ccc(N=[N+]=[N-])nn1	87667339	574007717	/nfs/dbraw/zinc/00/77/17/574007717.db2.gz	BBQUCFHSNYYXPB-UHFFFAOYSA-N	0	0	178.155	0.778	10	30		ACEERN
N#CC1(C(=O)N2CCCOCC2)CC1	87671751	574007728	/nfs/dbraw/zinc/00/77/28/574007728.db2.gz	DGLNWIJZEZVUSU-UHFFFAOYSA-N	0	0	194.234	0.539	10	30		ACEERN
CCn1cncc1/C=N/NC(N)=S	85185730	574007729	/nfs/dbraw/zinc/00/77/29/574007729.db2.gz	XOLIQVNNGDTTQO-ONNFQVAWSA-N	0	0	197.267	0.070	10	30		ACEERN
C[C@@H]1COCCN1C(=O)C1(C#N)CC1	87671633	574007744	/nfs/dbraw/zinc/00/77/44/574007744.db2.gz	LHXBJYYQNNUVBY-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
N#CC1(C(=O)Nc2ccon2)CC1	87671745	574007762	/nfs/dbraw/zinc/00/77/62/574007762.db2.gz	WYINIDTXKXIVGU-UHFFFAOYSA-N	0	0	177.163	0.917	10	30		ACEERN
N#CC1(C(=O)N2CCC[C@H]2CO)CC1	87671675	574007766	/nfs/dbraw/zinc/00/77/66/574007766.db2.gz	BRBTYPSUWMXNBI-QMMMGPOBSA-N	0	0	194.234	0.273	10	30		ACEERN
N#CC1(C(=O)Nc2cnccn2)CC1	87671650	574007788	/nfs/dbraw/zinc/00/77/88/574007788.db2.gz	MRPNZAPDXYMWMN-UHFFFAOYSA-N	0	0	188.190	0.719	10	30		ACEERN
C#C[C@]1(O)CC=C(C)[C@@H]1O	238240397	574007794	/nfs/dbraw/zinc/00/77/94/574007794.db2.gz	YRZSBYHLNYCMLX-YUMQZZPRSA-N	0	0	138.166	0.062	10	30		ACEERN
N#CC1(C(=O)NCC2CC(O)C2)CC1	87671816	574007803	/nfs/dbraw/zinc/00/78/03/574007803.db2.gz	VRDYXKHKRRNYEM-UHFFFAOYSA-N	0	0	194.234	0.177	10	30		ACEERN
CCn1cncc1/C=N/O	85185529	574007853	/nfs/dbraw/zinc/00/78/53/574007853.db2.gz	RRNKFYPVLJCBAM-XBXARRHUSA-N	0	0	139.158	0.711	10	30		ACEERN
CC(C)n1cncc1/C(N)=N/O	85187967	574007868	/nfs/dbraw/zinc/00/78/68/574007868.db2.gz	FODWBRVJVWTMCZ-UHFFFAOYSA-N	0	0	168.200	0.559	10	30		ACEERN
N#CC1(C(=O)Nc2ncc[nH]2)CC1	87671770	574007878	/nfs/dbraw/zinc/00/78/78/574007878.db2.gz	XJHZVNXNSUVKGS-UHFFFAOYSA-N	0	0	176.179	0.074	10	30		ACEERN
C/N=C(/C)OC	111340262	574007893	/nfs/dbraw/zinc/00/78/93/574007893.db2.gz	ZVSTUQXCWRZVJO-PLNGDYQASA-N	0	0	87.122	0.681	10	30		ACEERN
N#CC1(C(=O)Nc2nncs2)CC1	87671589	574007904	/nfs/dbraw/zinc/00/79/04/574007904.db2.gz	XPMLMTGRKAABFP-UHFFFAOYSA-N	0	0	194.219	0.780	10	30		ACEERN
N/C(=N\O)C1(C(=O)NC2CC2)CCC1	87678969	574007933	/nfs/dbraw/zinc/00/79/33/574007933.db2.gz	ZKHWFDNJUJJTEC-UHFFFAOYSA-N	0	0	197.238	0.182	10	30		ACEERN
COCCN(CCOC)[C@@H](C)C#N	48372107	574007935	/nfs/dbraw/zinc/00/79/35/574007935.db2.gz	NCAQGTPNCHHXSV-VIFPVBQESA-N	0	0	186.255	0.493	10	30		ACEERN
C=C1C(=O)CC(=O)C1OC	111339898	574007961	/nfs/dbraw/zinc/00/79/61/574007961.db2.gz	VHSDLZNCAMQPIG-UHFFFAOYSA-N	0	0	140.138	0.449	10	30		ACEERN
CN(C(=O)C1(C#N)CC1)C1CC1	87671600	574008663	/nfs/dbraw/zinc/00/86/63/574008663.db2.gz	SEAWGFIWFRDBOY-UHFFFAOYSA-N	0	0	164.208	0.911	10	30		ACEERN
CC(C)NC(=O)C1(/C(N)=N/O)CC1	87678947	574008670	/nfs/dbraw/zinc/00/86/70/574008670.db2.gz	BDMFLCNRSFARPF-UHFFFAOYSA-N	0	0	185.227	0.038	10	30		ACEERN
N#CCNC[C@@H]1CCCS1	87668976	574008696	/nfs/dbraw/zinc/00/86/96/574008696.db2.gz	VWOUCRNTHSVCKC-ZETCQYMHSA-N	0	0	156.254	0.995	10	30		ACEERN
N#CC1(C(=O)NC[C@H]2CCOC2)CC1	87671742	574008706	/nfs/dbraw/zinc/00/87/06/574008706.db2.gz	JJUOTCBGOKNTRN-MRVPVSSYSA-N	0	0	194.234	0.443	10	30		ACEERN
CC1=C[C@@H](CC=O)OC1=O	238247569	574008708	/nfs/dbraw/zinc/00/87/08/574008708.db2.gz	IAKWBVLXOSMTDD-ZCFIWIBFSA-N	0	0	140.138	0.447	10	30		ACEERN
N#CC1(C(=O)N[C@@H]2CCCOC2)CC1	87671769	574008711	/nfs/dbraw/zinc/00/87/11/574008711.db2.gz	RFXPPCZAZWWGQR-MRVPVSSYSA-N	0	0	194.234	0.585	10	30		ACEERN
N#CC1(C(=O)N[C@H]2CCCOC2)CC1	87671768	574008718	/nfs/dbraw/zinc/00/87/18/574008718.db2.gz	RFXPPCZAZWWGQR-QMMMGPOBSA-N	0	0	194.234	0.585	10	30		ACEERN
OCC#C[C@@H]1CCOC1	258203969	574008166	/nfs/dbraw/zinc/00/81/66/574008166.db2.gz	NOMOPDGPWRYXAA-SSDOTTSWSA-N	0	0	126.155	0.019	10	30		ACEERN
N#Cc1cc([C@@H]([NH3+])C(=O)[O-])ccc1N	220806439	574008178	/nfs/dbraw/zinc/00/81/78/574008178.db2.gz	GYCRANFKXIPJOK-MRVPVSSYSA-N	0	0	191.190	0.225	10	30		ACEERN
COCCN(CCOC)[C@H](C)C#N	48372109	574008189	/nfs/dbraw/zinc/00/81/89/574008189.db2.gz	NCAQGTPNCHHXSV-SECBINFHSA-N	0	0	186.255	0.493	10	30		ACEERN
C#CCCNC(=O)C1(C#N)CC1	87671789	574008209	/nfs/dbraw/zinc/00/82/09/574008209.db2.gz	SEXSCKMXVRMACQ-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CN(C)C(=O)C1(C#N)CC1	87671581	574008315	/nfs/dbraw/zinc/00/83/15/574008315.db2.gz	HCLLYWVJOGURGB-UHFFFAOYSA-N	0	0	138.170	0.378	10	30		ACEERN
C[C@@H]1CN(C(=O)C2(C#N)CC2)CCO1	87671553	574008320	/nfs/dbraw/zinc/00/83/20/574008320.db2.gz	MSJMGMWAHAUNJO-MRVPVSSYSA-N	0	0	194.234	0.537	10	30		ACEERN
CCn1cncc1[C@@H](C#N)NC	85184620	574008329	/nfs/dbraw/zinc/00/83/29/574008329.db2.gz	IZYAZPHXXXXNHC-SSDOTTSWSA-N	0	0	164.212	0.687	10	30		ACEERN
N#CC1(C(=O)Nc2cnoc2)CC1	87671746	574008485	/nfs/dbraw/zinc/00/84/85/574008485.db2.gz	HYSKMYRKMGSIMR-UHFFFAOYSA-N	0	0	177.163	0.917	10	30		ACEERN
CO[C@@H]1CCN([C@H](C)C#N)C1	300042063	574008549	/nfs/dbraw/zinc/00/85/49/574008549.db2.gz	MWYPWHUIRVWWDK-HTQZYQBOSA-N	0	0	154.213	0.619	10	30		ACEERN
[N-]=[N+]=Nc1ccc(C(N)=O)nn1	87667497	574008567	/nfs/dbraw/zinc/00/85/67/574008567.db2.gz	SIQBDJUJOMGTLE-UHFFFAOYSA-N	0	0	164.128	0.517	10	30		ACEERN
N#CC1(C(=O)NCC(F)(F)F)CC1	87671583	574008582	/nfs/dbraw/zinc/00/85/82/574008582.db2.gz	NSLHFBUXXRPDNQ-UHFFFAOYSA-N	0	0	192.140	0.969	10	30		ACEERN
CCCn1cncc1[C@@H](N)C#N	85186844	574008583	/nfs/dbraw/zinc/00/85/83/574008583.db2.gz	NYTKBXQRLBBMKR-ZETCQYMHSA-N	0	0	164.212	0.816	10	30		ACEERN
[N-]=[N+]=Nc1cncc2nnnn12	87667423	574008590	/nfs/dbraw/zinc/00/85/90/574008590.db2.gz	BEJMCQCGNDLOKT-UHFFFAOYSA-N	0	0	162.116	0.461	10	30		ACEERN
N#CC[C@H]1Oc2cccnc2NC1=O	259273350	574018667	/nfs/dbraw/zinc/01/86/67/574018667.db2.gz	BGDBGRIRDYYVFH-SSDOTTSWSA-N	0	0	189.174	0.695	10	30		ACEERN
C=CC[C@H](C(=O)[O-])[NH+]1CC(C)C1	128091868	574018776	/nfs/dbraw/zinc/01/87/76/574018776.db2.gz	NTJMZAIBYMNEBX-MRVPVSSYSA-N	0	0	169.224	0.967	10	30		ACEERN
CC#CCn1nc(N(C)C)ccc1=O	585384564	574018779	/nfs/dbraw/zinc/01/87/79/574018779.db2.gz	QZWQEGWCPGYNEM-UHFFFAOYSA-N	0	0	191.234	0.333	10	30		ACEERN
N#CCN1CCN(CCF)CC1	87689916	574018780	/nfs/dbraw/zinc/01/87/80/574018780.db2.gz	NWHYQARZMLQWBS-UHFFFAOYSA-N	0	0	171.219	0.097	10	30		ACEERN
C[C@@]([NH3+])(CO)c1cncc(C#N)c1	104508327	574018814	/nfs/dbraw/zinc/01/88/14/574018814.db2.gz	KVCWVMLECMGRLI-SECBINFHSA-N	0	0	177.207	0.119	10	30		ACEERN
CN(CC#N)CCF	87689908	574018941	/nfs/dbraw/zinc/01/89/41/574018941.db2.gz	PSGVWSKMUHARJN-UHFFFAOYSA-N	0	0	116.139	0.411	10	30		ACEERN
C[C@H]([NH2+][C@H]1CCC[C@@H]1C#N)C(=O)[O-]	85231311	574019007	/nfs/dbraw/zinc/01/90/07/574019007.db2.gz	ZDNFTIBGKHTSGZ-RNJXMRFFSA-N	0	0	182.223	0.741	10	30		ACEERN
CC#CCn1cncc(C)c1=O	585385285	574020820	/nfs/dbraw/zinc/02/08/20/574020820.db2.gz	WASDQPCLOBWCGG-UHFFFAOYSA-N	0	0	162.192	0.575	10	30		ACEERN
CC[C@@H](C#N)NC1CN(CC)C1	393606174	574023680	/nfs/dbraw/zinc/02/36/80/574023680.db2.gz	YVAFIADAASIHPL-QMMMGPOBSA-N	0	0	167.256	0.582	10	30		ACEERN
CCN1CC(C(F)(F)C=O)C1	258524324	574024116	/nfs/dbraw/zinc/02/41/16/574024116.db2.gz	MSRBMJZITVYFRS-UHFFFAOYSA-N	0	0	163.167	0.772	10	30		ACEERN
CC(=O)CC(=O)OCCS	143711568	574032609	/nfs/dbraw/zinc/03/26/09/574032609.db2.gz	QXUCUVZHYIRQTP-UHFFFAOYSA-N	0	0	162.210	0.439	10	30		ACEERN
COC(=O)[C@H]1C[C@@H]1CC#CCO	143720930	574032627	/nfs/dbraw/zinc/03/26/27/574032627.db2.gz	FAIDMOMYHYZYFM-YUMQZZPRSA-N	0	0	168.192	0.181	10	30		ACEERN
O=CC1CCN(CCF)CC1	87777095	574032671	/nfs/dbraw/zinc/03/26/71/574032671.db2.gz	JXNJYXIWLQLBLJ-UHFFFAOYSA-N	0	0	159.204	0.867	10	30		ACEERN
CO/N=C(\C)CO	143705440	574032852	/nfs/dbraw/zinc/03/28/52/574032852.db2.gz	QLHRZVBDPAMBJG-SNAWJCMRSA-N	0	0	103.121	0.001	10	30		ACEERN
Cc1nc(C#N)oc1N1CC[C@@H](O)C1	259287187	574032923	/nfs/dbraw/zinc/03/29/23/574032923.db2.gz	HMPPUSDUXCNIEK-SSDOTTSWSA-N	0	0	193.206	0.426	10	30		ACEERN
C#CCN[C@H](C(=O)OC)C1(C)CCC1	686133512	574032942	/nfs/dbraw/zinc/03/29/42/574032942.db2.gz	MYZKRXPQJRUWOI-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
CCOCCOC(=O)CS	143791965	574032989	/nfs/dbraw/zinc/03/29/89/574032989.db2.gz	UNRYUTKPEGJHPQ-UHFFFAOYSA-N	0	0	164.226	0.496	10	30		ACEERN
O=C[C@H]1CCCN(CCF)C1	87777091	574033032	/nfs/dbraw/zinc/03/30/32/574033032.db2.gz	MQYHZSPQOPZMID-QMMMGPOBSA-N	0	0	159.204	0.867	10	30		ACEERN
Cc1onc(C#N)c1N1CCOCC1	259287365	574033049	/nfs/dbraw/zinc/03/30/49/574033049.db2.gz	ATGKHGGXXGTJPN-UHFFFAOYSA-N	0	0	193.206	0.691	10	30		ACEERN
O=C(NCCS)NCCS	143757876	574033133	/nfs/dbraw/zinc/03/31/33/574033133.db2.gz	ZSMQMFWXMRCFOR-UHFFFAOYSA-N	0	0	180.298	0.145	10	30		ACEERN
C=C[C@@H](F)CCO	143774798	574033253	/nfs/dbraw/zinc/03/32/53/574033253.db2.gz	YEWIWABVOMOVAI-RXMQYKEDSA-N	0	0	104.124	0.893	10	30		ACEERN
COCCC#C[C@@H](C)O	143825257	574033281	/nfs/dbraw/zinc/03/32/81/574033281.db2.gz	MYIWPRMCMYOVCN-SSDOTTSWSA-N	0	0	128.171	0.407	10	30		ACEERN
C#CCCC[NH2+]CC(=O)[O-]	143812352	574033325	/nfs/dbraw/zinc/03/33/25/574033325.db2.gz	HQBHFNXRNXNHHP-UHFFFAOYSA-N	0	0	141.170	0.074	10	30		ACEERN
COC(=O)[C@@H]1C[C@H]1CC#CCO	143721119	574033351	/nfs/dbraw/zinc/03/33/51/574033351.db2.gz	FAIDMOMYHYZYFM-HTQZYQBOSA-N	0	0	168.192	0.181	10	30		ACEERN
COC(=O)[C@@H]1C[C@@H]1CC#CCO	143720737	574033410	/nfs/dbraw/zinc/03/34/10/574033410.db2.gz	FAIDMOMYHYZYFM-JGVFFNPUSA-N	0	0	168.192	0.181	10	30		ACEERN
COC(=O)C1CCC(C#CCO)CC1	143809995	574033429	/nfs/dbraw/zinc/03/34/29/574033429.db2.gz	BZBWVLYNLRFIAQ-UHFFFAOYSA-N	0	0	196.246	0.962	10	30		ACEERN
C#C[C@H](O)C#CCCC=C	143773807	574033433	/nfs/dbraw/zinc/03/34/33/574033433.db2.gz	WGXGMVDRULNKEV-VIFPVBQESA-N	0	0	134.178	0.950	10	30		ACEERN
C=C1[C@@H](C[C@@H]([NH3+])C(=O)[O-])C12CC2	143729480	574033438	/nfs/dbraw/zinc/03/34/38/574033438.db2.gz	FYJWENMIVOPWCE-RNFRBKRXSA-N	0	0	167.208	0.755	10	30		ACEERN
C=C[C@H](F)CCO	143774585	574033584	/nfs/dbraw/zinc/03/35/84/574033584.db2.gz	YEWIWABVOMOVAI-YFKPBYRVSA-N	0	0	104.124	0.893	10	30		ACEERN
C#CCn1cccc1C#N	143833482	574033616	/nfs/dbraw/zinc/03/36/16/574033616.db2.gz	RAWAVTIFUOZXFJ-UHFFFAOYSA-N	0	0	130.150	0.993	10	30		ACEERN
O=C(C=CO)c1cnccn1	112153221	574033680	/nfs/dbraw/zinc/03/36/80/574033680.db2.gz	WPUIAOBJULMCLQ-DAFODLJHSA-N	0	0	150.137	0.731	10	30		ACEERN
O=C[C@@H]1CCCN(CCF)C1	87777092	574033684	/nfs/dbraw/zinc/03/36/84/574033684.db2.gz	MQYHZSPQOPZMID-MRVPVSSYSA-N	0	0	159.204	0.867	10	30		ACEERN
COC(=O)[C@H]1C[C@H]1CC#CCO	143721319	574033915	/nfs/dbraw/zinc/03/39/15/574033915.db2.gz	FAIDMOMYHYZYFM-SFYZADRCSA-N	0	0	168.192	0.181	10	30		ACEERN
COCCC#C[C@H](C)O	143825478	574033983	/nfs/dbraw/zinc/03/39/83/574033983.db2.gz	MYIWPRMCMYOVCN-ZETCQYMHSA-N	0	0	128.171	0.407	10	30		ACEERN
N#C[C@H]1CC(=O)N([C@H]2CCOC2)C1	87789541	574034810	/nfs/dbraw/zinc/03/48/10/574034810.db2.gz	VZJBAWIEWLXUPS-SFYZADRCSA-N	0	0	180.207	0.147	10	30		ACEERN
O=C[C@H]1C[C@@H](C=O)C2(C1)OCCO2	143804731	574034015	/nfs/dbraw/zinc/03/40/15/574034015.db2.gz	RKZKYWLOIWWMLK-YUMQZZPRSA-N	0	0	184.191	0.154	10	30		ACEERN
Cn1nc(-c2ccc(C#N)cc2)nc1N	128181480	574034331	/nfs/dbraw/zinc/03/43/31/574034331.db2.gz	WDVXANDMYXZBJS-UHFFFAOYSA-N	0	0	199.217	0.936	10	30		ACEERN
CCOC(=O)[C@@H](C)NCCC#N	49373809	574034355	/nfs/dbraw/zinc/03/43/55/574034355.db2.gz	QJERSMYDZNFZDK-SSDOTTSWSA-N	0	0	170.212	0.441	10	30		ACEERN
CC(C)(C)OCn1cnc(C#N)n1	306953918	574034403	/nfs/dbraw/zinc/03/44/03/574034403.db2.gz	JAEFVHZGFFDSOD-UHFFFAOYSA-N	0	0	180.211	0.922	10	30		ACEERN
CS/C(=N\C#N)N[C@@H]1CCOC1	87786368	574034471	/nfs/dbraw/zinc/03/44/71/574034471.db2.gz	COBYAFVAGSDOJD-ZCFIWIBFSA-N	0	0	185.252	0.565	10	30		ACEERN
C[C@H](C#N)N[C@@H]1CCOC1	87787366	574034519	/nfs/dbraw/zinc/03/45/19/574034519.db2.gz	RMRQZOOYMLOQJG-RNFRBKRXSA-N	0	0	140.186	0.277	10	30		ACEERN
N#CCC[NH2+][C@@H]1C[C@H]2CC[C@@H]1O2	87791903	574034532	/nfs/dbraw/zinc/03/45/32/574034532.db2.gz	YQCWXBWVVYTGRN-HLTSFMKQSA-N	0	0	166.224	0.810	10	30		ACEERN
CCOC(=O)[C@@H](C)NC[C@H](C)C#N	49373288	574034563	/nfs/dbraw/zinc/03/45/63/574034563.db2.gz	IVVOHOHSMVZQBP-HTQZYQBOSA-N	0	0	184.239	0.687	10	30		ACEERN
N#Cc1ncc(N2CCOCC2)o1	259290400	574034607	/nfs/dbraw/zinc/03/46/07/574034607.db2.gz	HUOVFZRYHIMSEA-UHFFFAOYSA-N	0	0	179.179	0.383	10	30		ACEERN
CC(C)C(=O)C1(C#N)COC1	259288651	574034682	/nfs/dbraw/zinc/03/46/82/574034682.db2.gz	ZQPOXJPLZWVXNE-UHFFFAOYSA-N	0	0	153.181	0.752	10	30		ACEERN
N#Cc1c(O)cc[nH]c1=S	306952576	574034686	/nfs/dbraw/zinc/03/46/86/574034686.db2.gz	FATYMWJMCZOIBH-UHFFFAOYSA-N	0	0	152.178	0.948	10	30		ACEERN
CC[C@@H](C#N)N[C@@H]1CCOC1	87786257	574034768	/nfs/dbraw/zinc/03/47/68/574034768.db2.gz	NPJQSGMXUXYRAF-JGVFFNPUSA-N	0	0	154.213	0.667	10	30		ACEERN
C[C@H]1CC(=O)N([C@H](C#N)C2CC2)C1=O	112554581	574039463	/nfs/dbraw/zinc/03/94/63/574039463.db2.gz	VXFQULOCHJGPKC-POYBYMJQSA-N	0	0	192.218	0.684	10	30		ACEERN
CC(C)[C@H](C#N)N1C(=O)C[C@H](C)C1=O	112554558	574039569	/nfs/dbraw/zinc/03/95/69/574039569.db2.gz	XVAFZBRYGZOXLQ-YUMQZZPRSA-N	0	0	194.234	0.930	10	30		ACEERN
CCOC(=O)c1nc(C#N)ccc1O	306983944	574039625	/nfs/dbraw/zinc/03/96/25/574039625.db2.gz	UMSITGARIIZMJH-UHFFFAOYSA-N	0	0	192.174	0.836	10	30		ACEERN
Cn1nc2[nH]cc(C#N)c2cc1=O	215566793	574039630	/nfs/dbraw/zinc/03/96/30/574039630.db2.gz	LHWSMEDBVJBJPO-UHFFFAOYSA-N	0	0	174.163	0.085	10	30		ACEERN
C=C(C)[C@@H](O)C[C@@H](O)[C@@H](O)C(C)C	215518979	574039757	/nfs/dbraw/zinc/03/97/57/574039757.db2.gz	OYHXRNOIJIVWOZ-AEJSXWLSSA-N	0	0	188.267	0.691	10	30		ACEERN
N#CC1(N)CCC(CO)CC1	112999047	574043959	/nfs/dbraw/zinc/04/39/59/574043959.db2.gz	WGWDMYXQVGEQSC-UHFFFAOYSA-N	0	0	154.213	0.390	10	30		ACEERN
O=CCS(=O)(=O)C1CCCC1	85352302	574043999	/nfs/dbraw/zinc/04/39/99/574043999.db2.gz	KVPNTDXZNCGBJL-UHFFFAOYSA-N	0	0	176.237	0.543	10	30		ACEERN
CC(C)S(=O)(=O)CC=O	85352281	574044138	/nfs/dbraw/zinc/04/41/38/574044138.db2.gz	QOORKLGGEIWXHT-UHFFFAOYSA-N	0	0	150.199	0.009	10	30		ACEERN
CC[C@@H](C)S(=O)(=O)CC=O	85352245	574044148	/nfs/dbraw/zinc/04/41/48/574044148.db2.gz	GPHBLFZTXVLVOK-ZCFIWIBFSA-N	0	0	164.226	0.399	10	30		ACEERN
O=C1C=CN2C=CC=C[C@H]12	113026301	574044150	/nfs/dbraw/zinc/04/41/50/574044150.db2.gz	KTKNKFDFRKBJHF-SSDOTTSWSA-N	0	0	133.150	0.837	10	30		ACEERN
CC(C)[S@](=O)CC=O	85352478	574044167	/nfs/dbraw/zinc/04/41/67/574044167.db2.gz	MLAWBKPQDDNZMO-QMMMGPOBSA-N	0	0	134.200	0.342	10	30		ACEERN
O[C@@H]1CC[C@H](S)C1	113031622	574044319	/nfs/dbraw/zinc/04/43/19/574044319.db2.gz	NZMQVPJAJLBKMR-UHNVWZDZSA-N	0	0	118.201	0.830	10	30		ACEERN
O=C1C=CN2C=CC=C[C@@H]12	113026299	574045062	/nfs/dbraw/zinc/04/50/62/574045062.db2.gz	KTKNKFDFRKBJHF-ZETCQYMHSA-N	0	0	133.150	0.837	10	30		ACEERN
CC1(CO)CCC(N)(C#N)CC1	113000004	574045076	/nfs/dbraw/zinc/04/50/76/574045076.db2.gz	UCYUJPSQLYSVGB-UHFFFAOYSA-N	0	0	168.240	0.780	10	30		ACEERN
O[C@H]1CC[C@H](S)C1	113031624	574045089	/nfs/dbraw/zinc/04/50/89/574045089.db2.gz	NZMQVPJAJLBKMR-WHFBIAKZSA-N	0	0	118.201	0.830	10	30		ACEERN
O[C@H]1CC[C@@H](S)C1	113031620	574045152	/nfs/dbraw/zinc/04/51/52/574045152.db2.gz	NZMQVPJAJLBKMR-CRCLSJGQSA-N	0	0	118.201	0.830	10	30		ACEERN
OCC(CS)CS	113032122	574044677	/nfs/dbraw/zinc/04/46/77/574044677.db2.gz	UNFIHDMVKJMFET-UHFFFAOYSA-N	0	0	138.257	0.455	10	30		ACEERN
C[C@@H](CC#N)N(C)c1ccnc(N)n1	87829329	574044690	/nfs/dbraw/zinc/04/46/90/574044690.db2.gz	HVMJMCMQLQMBBG-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
N#C[C@@H]1CC[C@H](CO)C1	113027036	574044758	/nfs/dbraw/zinc/04/47/58/574044758.db2.gz	UDTYTMPCXPIDCQ-RQJHMYQMSA-N	0	0	125.171	0.919	10	30		ACEERN
C[C@@H](CC#N)N(C)c1cc(N)ncn1	87829217	574044892	/nfs/dbraw/zinc/04/48/92/574044892.db2.gz	KRDLPZLZVLBBQX-ZETCQYMHSA-N	0	0	191.238	0.797	10	30		ACEERN
Cc1cccc(C#N)c1NCC(N)=O	220981963	574044896	/nfs/dbraw/zinc/04/48/96/574044896.db2.gz	TUVBVZKVESPAAQ-UHFFFAOYSA-N	0	0	189.218	0.764	10	30		ACEERN
Cc1ncnc2oc(C#N)c(N)c12	259299009	574044937	/nfs/dbraw/zinc/04/49/37/574044937.db2.gz	IJKBLTJYSOFHHD-UHFFFAOYSA-N	0	0	174.163	0.985	10	30		ACEERN
C[C@H](CC#N)N(C)c1ccnc(N)n1	87829331	574045008	/nfs/dbraw/zinc/04/50/08/574045008.db2.gz	HVMJMCMQLQMBBG-SSDOTTSWSA-N	0	0	191.238	0.797	10	30		ACEERN
CN(CCC#N)c1cncc(=NN)[nH]1	87884120	574048737	/nfs/dbraw/zinc/04/87/37/574048737.db2.gz	YKRXUAOZUCEBLA-UHFFFAOYSA-N	0	0	192.226	0.112	10	30		ACEERN
CN(CCC#N)c1ccnc(=NN)[nH]1	87884113	574048399	/nfs/dbraw/zinc/04/83/99/574048399.db2.gz	QIMILCOLTKIEET-UHFFFAOYSA-N	0	0	192.226	0.112	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@H]1C[C@H]1C	308287537	491093172	/nfs/dbraw/zinc/09/31/72/491093172.db2.gz	FEJQPGCIWFVDGH-WEDXCCLWSA-N	0	0	183.251	0.838	10	30		ACEERN
C=C[C@](C)(O)CC(=O)N[C@H]1C[C@@H]1C	308287536	491093218	/nfs/dbraw/zinc/09/32/18/491093218.db2.gz	FEJQPGCIWFVDGH-NRPADANISA-N	0	0	183.251	0.838	10	30		ACEERN
CC[C@H](C#N)NC(=O)C1CC(C)(O)C1	334622712	517798535	/nfs/dbraw/zinc/79/85/35/517798535.db2.gz	DKIHZLWCTIVQJJ-CCNFQMFXSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@]1(C#N)N=NNC1=N	75520584	518185379	/nfs/dbraw/zinc/18/53/79/518185379.db2.gz	BQCYCTSXAKQDRU-SCSAIBSYSA-N	0	0	123.119	0.007	10	30		ACEERN
Cc1ncn(C)c1C#N	82411664	518193556	/nfs/dbraw/zinc/19/35/56/518193556.db2.gz	LEENZSRTJVQCDZ-UHFFFAOYSA-N	0	0	121.143	0.600	10	30		ACEERN
C=CC(=O)NC[C@H]1CCOCO1	328596936	518654207	/nfs/dbraw/zinc/65/42/07/518654207.db2.gz	BQWLFZUQEYMPNM-SSDOTTSWSA-N	0	0	171.196	0.892	10	30		ACEERN
C=CC(=O)NC[C@@H]1CCOCO1	328596937	518654545	/nfs/dbraw/zinc/65/45/45/518654545.db2.gz	BQWLFZUQEYMPNM-ZETCQYMHSA-N	0	0	171.196	0.892	10	30		ACEERN
C=CC(=O)NCCn1nnnc1C	328597659	518654618	/nfs/dbraw/zinc/65/46/18/518654618.db2.gz	IOAPJKXDMQXKMD-UHFFFAOYSA-N	0	0	181.199	0.124	10	30		ACEERN
C=CC(=O)N[C@@H](C)Cn1cnnc1	328599028	518655755	/nfs/dbraw/zinc/65/57/55/518655755.db2.gz	PVKPZVOVAFPQNA-ZETCQYMHSA-N	0	0	180.211	0.809	10	30		ACEERN
C=CC(=O)N[C@]1(C#N)CCOC1	328600550	518655876	/nfs/dbraw/zinc/65/58/76/518655876.db2.gz	YNCAOHLUPLKKTL-QMMMGPOBSA-N	0	0	166.180	0.812	10	30		ACEERN
C=CC(=O)N[C@@]1(C#N)CCOC1	328600549	518655990	/nfs/dbraw/zinc/65/59/90/518655990.db2.gz	YNCAOHLUPLKKTL-MRVPVSSYSA-N	0	0	166.180	0.812	10	30		ACEERN
C=CC(=O)N[C@H](C)Cn1cnnc1	328599024	518655999	/nfs/dbraw/zinc/65/59/99/518655999.db2.gz	PVKPZVOVAFPQNA-SSDOTTSWSA-N	0	0	180.211	0.809	10	30		ACEERN
C=CC(=O)N[C@H](CO)[C@H]1CCCO1	328597117	518656200	/nfs/dbraw/zinc/65/62/00/518656200.db2.gz	DPJOIIDSZPZJLD-HTQZYQBOSA-N	0	0	185.223	0.669	10	30		ACEERN
C=CC(=O)N[C@H](CO)[C@@H]1CCCO1	328597118	518656312	/nfs/dbraw/zinc/65/63/12/518656312.db2.gz	DPJOIIDSZPZJLD-SFYZADRCSA-N	0	0	185.223	0.669	10	30		ACEERN
CC(C)(O)Cn1ccnc1C#N	87339107	519363866	/nfs/dbraw/zinc/36/38/66/519363866.db2.gz	SZTBLYJWKOHGJZ-UHFFFAOYSA-N	0	0	165.196	0.526	10	30		ACEERN
C=CCOCCNC(=O)C1CC1	388479258	538432838	/nfs/dbraw/zinc/43/28/38/538432838.db2.gz	TUERHWOEPHQJCX-UHFFFAOYSA-N	0	0	169.224	0.715	10	30		ACEERN
C=CCNC(=O)[C@]1(OC)CCOC1	388848599	538438456	/nfs/dbraw/zinc/43/84/56/538438456.db2.gz	ZVDAMJCIOZNRFA-VIFPVBQESA-N	0	0	185.223	0.094	10	30		ACEERN
C=CCN(C)C(=O)c1ccnnc1	388937156	538438988	/nfs/dbraw/zinc/43/89/88/538438988.db2.gz	WBTJUMYVADVQKF-UHFFFAOYSA-N	0	0	177.207	0.735	10	30		ACEERN
CCN(C)C(=O)Cn1ccnc1C#N	87343049	520178916	/nfs/dbraw/zinc/17/89/16/520178916.db2.gz	WWZNKDWMZVGLFP-UHFFFAOYSA-N	0	0	192.222	0.233	10	30		ACEERN
C[C@H]1C[C@H](C)N1C(=O)NCC#CCO	923770735	629653174	/nfs/dbraw/zinc/65/31/74/629653174.db2.gz	TVFUIRYOYKWQCI-IUCAKERBSA-N	0	0	196.250	0.174	10	30		ACEERN
C[C@@H]1C[C@@H](C)N1C(=O)NCC#CCO	923770736	629653540	/nfs/dbraw/zinc/65/35/40/629653540.db2.gz	TVFUIRYOYKWQCI-RKDXNWHRSA-N	0	0	196.250	0.174	10	30		ACEERN
C[C@H]1C[C@@H](C)N1C(=O)NCC#CCO	923770734	629653815	/nfs/dbraw/zinc/65/38/15/629653815.db2.gz	TVFUIRYOYKWQCI-DTORHVGOSA-N	0	0	196.250	0.174	10	30		ACEERN
C#CCN(C)c1cc(C#N)ncn1	306520575	629656338	/nfs/dbraw/zinc/65/63/38/629656338.db2.gz	DYQCYOXHXULYOZ-UHFFFAOYSA-N	0	0	172.191	0.418	10	30		ACEERN
C[C@@H]1CC[C@H](C(=O)OCC#N)O1	306545749	629656881	/nfs/dbraw/zinc/65/68/81/629656881.db2.gz	DOAMTWOXTSILOQ-RNFRBKRXSA-N	0	0	169.180	0.621	10	30		ACEERN
C#CCNC(=S)NC[C@@H]1C[C@@H]1C	306539542	629657551	/nfs/dbraw/zinc/65/75/51/629657551.db2.gz	QOCWIOVZNJFNEE-YUMQZZPRSA-N	0	0	182.292	0.740	10	30		ACEERN
Cc1cc(C#N)nc(NCCC#N)n1	306526408	629658087	/nfs/dbraw/zinc/65/80/87/629658087.db2.gz	ULHRAAPCHHAIFC-UHFFFAOYSA-N	0	0	187.206	0.982	10	30		ACEERN
C[C@H]1CC[C@@H](C(=O)OCC#N)O1	306545742	629658222	/nfs/dbraw/zinc/65/82/22/629658222.db2.gz	DOAMTWOXTSILOQ-BQBZGAKWSA-N	0	0	169.180	0.621	10	30		ACEERN
C[C@H]1CC[C@H](C(=O)OCC#N)O1	306545745	629659246	/nfs/dbraw/zinc/65/92/46/629659246.db2.gz	DOAMTWOXTSILOQ-NKWVEPMBSA-N	0	0	169.180	0.621	10	30		ACEERN
CC#CC(=O)N(C)CC1CC1	306539232	629659790	/nfs/dbraw/zinc/65/97/90/629659790.db2.gz	PZZFXMBHGPNEKV-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
C[C@@H]1CC[C@@H](C(=O)OCC#N)O1	306545755	629659863	/nfs/dbraw/zinc/65/98/63/629659863.db2.gz	DOAMTWOXTSILOQ-RQJHMYQMSA-N	0	0	169.180	0.621	10	30		ACEERN
N#CCCCN1CCC2(C1)OCCO2	306601718	629660901	/nfs/dbraw/zinc/66/09/01/629660901.db2.gz	CJOABZUIIDYIFH-UHFFFAOYSA-N	0	0	196.250	0.739	10	30		ACEERN
C#CCCNc1nccc(N(C)C)n1	306576895	629661214	/nfs/dbraw/zinc/66/12/14/629661214.db2.gz	UHCQSFUOVMJYSS-UHFFFAOYSA-N	0	0	190.250	0.978	10	30		ACEERN
C[C@@H]1C[C@@H]1NC(=O)NCCC#N	306586522	629661724	/nfs/dbraw/zinc/66/17/24/629661724.db2.gz	LENJJZVVYUHTOE-RQJHMYQMSA-N	0	0	167.212	0.608	10	30		ACEERN
C[C@H]1C[C@H]1NC(=O)NCCC#N	306586521	629662762	/nfs/dbraw/zinc/66/27/62/629662762.db2.gz	LENJJZVVYUHTOE-NKWVEPMBSA-N	0	0	167.212	0.608	10	30		ACEERN
C#CCOC(=O)C1(C#N)CCC1	306636028	629665513	/nfs/dbraw/zinc/66/55/13/629665513.db2.gz	DNYCWXSFTWOPBB-UHFFFAOYSA-N	0	0	163.176	0.857	10	30		ACEERN
CC[C@](C)(C#N)C(=O)NO	306656586	629666366	/nfs/dbraw/zinc/66/63/66/629666366.db2.gz	CICQHJBMYIQDDA-ZCFIWIBFSA-N	0	0	142.158	0.432	10	30		ACEERN
NC(=O)CNN=C1CC2(CCC2)C1	306634436	629667285	/nfs/dbraw/zinc/66/72/85/629667285.db2.gz	VUAQHLXCZRXZPK-UHFFFAOYSA-N	0	0	181.239	0.381	10	30		ACEERN
C#CCCNC(=O)[C@]1(C)CCOC1	306708262	629669374	/nfs/dbraw/zinc/66/93/74/629669374.db2.gz	KMQOXLWUHAIWLQ-SNVBAGLBSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCONC(=O)C1(C)CC1	306687375	629670506	/nfs/dbraw/zinc/67/05/06/629670506.db2.gz	HNJLOQGYIOBDIL-UHFFFAOYSA-N	0	0	153.181	0.468	10	30		ACEERN
Cn1cccc1C(=O)OCC#N	306684467	629670757	/nfs/dbraw/zinc/67/07/57/629670757.db2.gz	IEHGXJYMTDKMLS-UHFFFAOYSA-N	0	0	164.164	0.705	10	30		ACEERN
C#Cc1ccc(C(=O)NOC)cn1	306687082	629671228	/nfs/dbraw/zinc/67/12/28/629671228.db2.gz	HFXYRDOWKZIEAI-UHFFFAOYSA-N	0	0	176.175	0.354	10	30		ACEERN
CCC1(C(=O)N[C@H](C)C#N)COC1	306701875	629671253	/nfs/dbraw/zinc/67/12/53/629671253.db2.gz	ZKZYUPDCMAWPNN-SSDOTTSWSA-N	0	0	182.223	0.441	10	30		ACEERN
C[C@H](O)[C@H](C)NC(=O)C(C)(C)C#N	306692519	629673126	/nfs/dbraw/zinc/67/31/26/629673126.db2.gz	PUPAFOIUXYLSNF-BQBZGAKWSA-N	0	0	184.239	0.422	10	30		ACEERN
C=CCCC(=O)Nc1cn[nH]n1	306752374	629673131	/nfs/dbraw/zinc/67/31/31/629673131.db2.gz	ACKAAVAMLACZRE-UHFFFAOYSA-N	0	0	166.184	0.709	10	30		ACEERN
C[C@@H](O)[C@@H](C)NC(=O)C(C)(C)C#N	306692521	629673197	/nfs/dbraw/zinc/67/31/97/629673197.db2.gz	PUPAFOIUXYLSNF-RNFRBKRXSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@H](O)[C@@H](C)NC(=O)C(C)(C)C#N	306692522	629674176	/nfs/dbraw/zinc/67/41/76/629674176.db2.gz	PUPAFOIUXYLSNF-RQJHMYQMSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@H](NC(=O)C(C)(C)C#N)[C@@H](C)O	306692520	629674297	/nfs/dbraw/zinc/67/42/97/629674297.db2.gz	PUPAFOIUXYLSNF-NKWVEPMBSA-N	0	0	184.239	0.422	10	30		ACEERN
C[C@@H](C#N)NC(=O)/C=C/C1CC1	306696550	629675104	/nfs/dbraw/zinc/67/51/04/629675104.db2.gz	WUGWLVBBIOPHBC-KPJROHGDSA-N	0	0	164.208	0.981	10	30		ACEERN
C[C@H](O)[C@H](C)NC(=O)C1(C#N)CCC1	306814133	629676481	/nfs/dbraw/zinc/67/64/81/629676481.db2.gz	AQRXQKIKFPWOHP-YUMQZZPRSA-N	0	0	196.250	0.566	10	30		ACEERN
C[C@H](NC(=O)C1(C#N)CCC1)[C@@H](C)O	306814127	629677067	/nfs/dbraw/zinc/67/70/67/629677067.db2.gz	AQRXQKIKFPWOHP-JGVFFNPUSA-N	0	0	196.250	0.566	10	30		ACEERN
C#CCN(C)C(=O)c1nccs1	306773356	629677462	/nfs/dbraw/zinc/67/74/62/629677462.db2.gz	AIKHTJHWJQBYRX-UHFFFAOYSA-N	0	0	180.232	0.848	10	30		ACEERN
C#CCNC(=O)CN1CC(C)(C)C1	306772506	629677538	/nfs/dbraw/zinc/67/75/38/629677538.db2.gz	SLVOMIZDGSFKTL-UHFFFAOYSA-N	0	0	180.251	0.078	10	30		ACEERN
C[C@H](O)[C@@H](C)NC(=O)C1(C#N)CCC1	306814130	629677778	/nfs/dbraw/zinc/67/77/78/629677778.db2.gz	AQRXQKIKFPWOHP-SFYZADRCSA-N	0	0	196.250	0.566	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1CCCOC1	306796222	629677977	/nfs/dbraw/zinc/67/79/77/629677977.db2.gz	JKWYRXRLVCFMOG-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](O)[C@@H](C)NC(=O)C1(C#N)CCC1	306814124	629678030	/nfs/dbraw/zinc/67/80/30/629678030.db2.gz	AQRXQKIKFPWOHP-HTQZYQBOSA-N	0	0	196.250	0.566	10	30		ACEERN
C#C[C@H](C)OC(=O)C1CCOCC1	306825912	629678741	/nfs/dbraw/zinc/67/87/41/629678741.db2.gz	YPNIZFUMSUSGBE-QMMMGPOBSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](C#N)OC(=O)C1COC1	306779169	629680098	/nfs/dbraw/zinc/68/00/98/629680098.db2.gz	UNSDUMTVGBHCMJ-YFKPBYRVSA-N	0	0	155.153	0.088	10	30		ACEERN
C#CCOC(=O)c1nccc(C)n1	306877912	629680804	/nfs/dbraw/zinc/68/08/04/629680804.db2.gz	IFTPYUIUUCDDFO-UHFFFAOYSA-N	0	0	176.175	0.575	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H]1C[C@@H]1C(F)F	306927582	629681008	/nfs/dbraw/zinc/68/10/08/629681008.db2.gz	UUZRANNHSQWCPK-ZLUOBGJFSA-N	0	0	188.177	0.916	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@H]1CCOC1=O	306873149	629681636	/nfs/dbraw/zinc/68/16/36/629681636.db2.gz	WVCDHCNELHXGFH-YIZRAAEISA-N	0	0	194.234	0.584	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N[C@@H]1CCOC1=O	306873147	629681754	/nfs/dbraw/zinc/68/17/54/629681754.db2.gz	WVCDHCNELHXGFH-DJLDLDEBSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H]1C[C@@H]1C(F)F	306927581	629681787	/nfs/dbraw/zinc/68/17/87/629681787.db2.gz	UUZRANNHSQWCPK-SRQIZXRXSA-N	0	0	188.177	0.916	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@@H]1CCOC1=O	306873148	629682795	/nfs/dbraw/zinc/68/27/95/629682795.db2.gz	WVCDHCNELHXGFH-XHNCKOQMSA-N	0	0	194.234	0.584	10	30		ACEERN
CC(C)(C)OC(=O)[C@@H](N)CC#N	79877038	629682805	/nfs/dbraw/zinc/68/28/05/629682805.db2.gz	AYLMWZOPSNZMEH-LURJTMIESA-N	0	0	170.212	0.569	10	30		ACEERN
C#CCCNC(=O)c1nccn1C	306871838	629683925	/nfs/dbraw/zinc/68/39/25/629683925.db2.gz	YLXDKWBYIIDCNT-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
C#CC(=O)N1CCS[C@@H](CC)C1	306841626	629684271	/nfs/dbraw/zinc/68/42/71/629684271.db2.gz	FMAAMXXSBDOYFW-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
Cc1cc(C)n(CC(=O)NO)n1	306954887	629686263	/nfs/dbraw/zinc/68/62/63/629686263.db2.gz	PHATUWROYSDNNC-UHFFFAOYSA-N	0	0	169.184	0.005	10	30		ACEERN
C1COCC(=NOCC2CC2)CO1	306204937	629686824	/nfs/dbraw/zinc/68/68/24/629686824.db2.gz	FDOZDMUQZYLKAS-UHFFFAOYSA-N	0	0	185.223	0.816	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1CCCO1	306235874	629687877	/nfs/dbraw/zinc/68/78/77/629687877.db2.gz	DTQVPRHCTFRHOG-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
C#Cc1ccnn1CC1(C)COC1	306232611	629687922	/nfs/dbraw/zinc/68/79/22/629687922.db2.gz	CJRDSHOHGPJILV-UHFFFAOYSA-N	0	0	176.219	0.901	10	30		ACEERN
CCn1cc(C(=O)NO)cn1	306205617	629688298	/nfs/dbraw/zinc/68/82/98/629688298.db2.gz	GXQBCGOONGWHHX-UHFFFAOYSA-N	0	0	155.157	0.022	10	30		ACEERN
C#CCN(C)C(=O)C(C)(C)F	306265782	629688697	/nfs/dbraw/zinc/68/86/97/629688697.db2.gz	FHEITKJQOIFWAC-UHFFFAOYSA-N	0	0	157.188	0.826	10	30		ACEERN
C#CCNC(=S)N[C@@H]1C[C@H]1C1CC1	306162669	629688759	/nfs/dbraw/zinc/68/87/59/629688759.db2.gz	HHSLKDYICACRSO-DTWKUNHWSA-N	0	0	194.303	0.882	10	30		ACEERN
CC1CC(C#N)(C(=O)OCC#N)C1	306274367	629688826	/nfs/dbraw/zinc/68/88/26/629688826.db2.gz	BTVYQXZHMVBTOC-UHFFFAOYSA-N	0	0	178.191	0.993	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1ccn(C)n1	306270819	629688935	/nfs/dbraw/zinc/68/89/35/629688935.db2.gz	UYMFMRAQUKVRAI-SECBINFHSA-N	0	0	177.251	0.874	10	30		ACEERN
C#CC(=O)N1CCC[C@H](CO)CC1	306246024	629688965	/nfs/dbraw/zinc/68/89/65/629688965.db2.gz	CNNGUOJOKXWWKA-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
CC(Cl)(Cl)C(=O)NO	306233699	629689348	/nfs/dbraw/zinc/68/93/48/629689348.db2.gz	CYEPHPKLBAEVOB-UHFFFAOYSA-N	0	0	157.984	0.686	10	30		ACEERN
C#CCONC(=O)C1(C)CCC1	306163477	629689823	/nfs/dbraw/zinc/68/98/23/629689823.db2.gz	HLYVRFMSAIJQOI-UHFFFAOYSA-N	0	0	167.208	0.858	10	30		ACEERN
C#CC(=O)N1C[C@H](C)O[C@@H](C)C1	306271379	629689856	/nfs/dbraw/zinc/68/98/56/629689856.db2.gz	VRUBUJIVCRYEDC-YUMQZZPRSA-N	0	0	167.208	0.255	10	30		ACEERN
CCCON=C(N)CCO	306391758	629692213	/nfs/dbraw/zinc/69/22/13/629692213.db2.gz	AGDKZAFZOMUTJG-UHFFFAOYSA-N	0	0	146.190	0.068	10	30		ACEERN
N#CCOC(=O)[C@H]1CCCS1	306393829	629694090	/nfs/dbraw/zinc/69/40/90/629694090.db2.gz	DXKQCIBYXNMWFD-ZCFIWIBFSA-N	0	0	171.221	0.949	10	30		ACEERN
O=C(NO)c1cn2ccnc2s1	306392246	629695979	/nfs/dbraw/zinc/69/59/79/629695979.db2.gz	HYHIAXUWIHIQES-UHFFFAOYSA-N	0	0	183.192	0.515	10	30		ACEERN
C#CC(=O)N[C@@H](C)Cn1cccn1	306394009	629696883	/nfs/dbraw/zinc/69/68/83/629696883.db2.gz	FBNOXPVXCNPBCW-QMMMGPOBSA-N	0	0	177.207	0.021	10	30		ACEERN
C#C[C@H](C)N(C)c1ncccn1	306519687	629704062	/nfs/dbraw/zinc/70/40/62/629704062.db2.gz	CLYXTQVSVBVJQH-QMMMGPOBSA-N	0	0	161.208	0.935	10	30		ACEERN
CCON=C1COCCOC1	306515901	629705313	/nfs/dbraw/zinc/70/53/13/629705313.db2.gz	AKEKDNFNJATPBC-UHFFFAOYSA-N	0	0	159.185	0.426	10	30		ACEERN
C#C[C@@H](C)N(C)c1ncccn1	306519686	629706586	/nfs/dbraw/zinc/70/65/86/629706586.db2.gz	CLYXTQVSVBVJQH-MRVPVSSYSA-N	0	0	161.208	0.935	10	30		ACEERN
N#CCOC(=O)c1ccc(Cl)nn1	306966478	629714102	/nfs/dbraw/zinc/71/41/02/629714102.db2.gz	FRKDGABUKRAPSL-UHFFFAOYSA-N	0	0	197.581	0.810	10	30		ACEERN
CC(C)(C#N)CN1CC[C@@H]1C(N)=O	757156361	629716447	/nfs/dbraw/zinc/71/64/47/629716447.db2.gz	KKDRPWDJIAPUAU-SSDOTTSWSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](CCC#N)N1CC[C@@H]1C(N)=O	757155127	629716593	/nfs/dbraw/zinc/71/65/93/629716593.db2.gz	DCPGWBNZDFBCTK-JGVFFNPUSA-N	0	0	181.239	0.238	10	30		ACEERN
CC(C)(C#N)CCN1CC[C@H]1C(N)=O	757155837	629716608	/nfs/dbraw/zinc/71/66/08/629716608.db2.gz	IABHQAVBQFRSNU-QMMMGPOBSA-N	0	0	195.266	0.486	10	30		ACEERN
N#C[C@@H]1CCC[C@H]1N1CC[C@H]1C(N)=O	757154895	629717523	/nfs/dbraw/zinc/71/75/23/629717523.db2.gz	BWTAYFLWTNJVRX-YIZRAAEISA-N	0	0	193.250	0.238	10	30		ACEERN
CC(C)(C#N)CN1CC[C@H]1C(N)=O	757156362	629717526	/nfs/dbraw/zinc/71/75/26/629717526.db2.gz	KKDRPWDJIAPUAU-ZETCQYMHSA-N	0	0	181.239	0.096	10	30		ACEERN
C[C@@H](CCC#N)N1CC[C@H]1C(N)=O	757155130	629718201	/nfs/dbraw/zinc/71/82/01/629718201.db2.gz	DCPGWBNZDFBCTK-YUMQZZPRSA-N	0	0	181.239	0.238	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N1CC[C@@H]1C(N)=O	757154893	629720367	/nfs/dbraw/zinc/72/03/67/629720367.db2.gz	BWTAYFLWTNJVRX-XHNCKOQMSA-N	0	0	193.250	0.238	10	30		ACEERN
C[C@H](CCC#N)N1CC[C@H]1C(N)=O	757155128	629720634	/nfs/dbraw/zinc/72/06/34/629720634.db2.gz	DCPGWBNZDFBCTK-SFYZADRCSA-N	0	0	181.239	0.238	10	30		ACEERN
C[C@H](CCC#N)N1CC[C@@H]1C(N)=O	757155125	629720928	/nfs/dbraw/zinc/72/09/28/629720928.db2.gz	DCPGWBNZDFBCTK-HTQZYQBOSA-N	0	0	181.239	0.238	10	30		ACEERN
CC(C)(C#N)CCN1CC[C@@H]1C(N)=O	757155835	629720968	/nfs/dbraw/zinc/72/09/68/629720968.db2.gz	IABHQAVBQFRSNU-MRVPVSSYSA-N	0	0	195.266	0.486	10	30		ACEERN
C[C@H](S)c1cn(C)nn1	201890680	629722701	/nfs/dbraw/zinc/72/27/01/629722701.db2.gz	UZVQFKPNUBKMCW-BYPYZUCNSA-N	0	0	143.215	0.806	10	30		ACEERN
C[C@@H](S)c1cn(C)nn1	201890708	629724355	/nfs/dbraw/zinc/72/43/55/629724355.db2.gz	UZVQFKPNUBKMCW-SCSAIBSYSA-N	0	0	143.215	0.806	10	30		ACEERN
CCCONC(=O)C#CC1CC1	844090102	629730371	/nfs/dbraw/zinc/73/03/71/629730371.db2.gz	FXHXCZMLDILSMB-UHFFFAOYSA-N	0	0	167.208	0.858	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1cn[nH]c1	307006788	629733009	/nfs/dbraw/zinc/73/30/09/629733009.db2.gz	FUXACUAXHGWINX-SSDOTTSWSA-N	0	0	177.207	0.503	10	30		ACEERN
C[C@@H]1OCCC[C@@H]1C(=O)NO	307002184	629733261	/nfs/dbraw/zinc/73/32/61/629733261.db2.gz	IKCAOYVQRYIQRR-WDSKDSINSA-N	0	0	159.185	0.307	10	30		ACEERN
CC1(F)CN(C(=O)NCCC#N)C1	307051163	629737454	/nfs/dbraw/zinc/73/74/54/629737454.db2.gz	MONQJFSOFQFDNL-UHFFFAOYSA-N	0	0	185.202	0.653	10	30		ACEERN
C[C@H]1OCCC[C@H]1C(=O)NO	307080285	629738134	/nfs/dbraw/zinc/73/81/34/629738134.db2.gz	IKCAOYVQRYIQRR-PHDIDXHHSA-N	0	0	159.185	0.307	10	30		ACEERN
C[C@@H]1C[C@@H](C)[C@H](C(=O)NO)O1	307047977	629738503	/nfs/dbraw/zinc/73/85/03/629738503.db2.gz	FQGCWQOYPFBUDO-HSUXUTPPSA-N	0	0	159.185	0.305	10	30		ACEERN
C[C@@H]1OCCC[C@H]1C(=O)NO	307080275	629739406	/nfs/dbraw/zinc/73/94/06/629739406.db2.gz	IKCAOYVQRYIQRR-NTSWFWBYSA-N	0	0	159.185	0.307	10	30		ACEERN
C[C@H]1OCCC[C@@H]1C(=O)NO	307080294	629740415	/nfs/dbraw/zinc/74/04/15/629740415.db2.gz	IKCAOYVQRYIQRR-RITPCOANSA-N	0	0	159.185	0.307	10	30		ACEERN
C/C=C/C(=O)N1CCOC[C@@H]1C#N	307097568	629740677	/nfs/dbraw/zinc/74/06/77/629740677.db2.gz	DKDSJMVNKYWWMG-SGJFDWMWSA-N	0	0	180.207	0.313	10	30		ACEERN
C[C@H]1C[C@@H](C)O[C@H]1C(=O)NO	307047988	629740728	/nfs/dbraw/zinc/74/07/28/629740728.db2.gz	FQGCWQOYPFBUDO-KVQBGUIXSA-N	0	0	159.185	0.305	10	30		ACEERN
C/C=C/C(=O)N1CCOC[C@H]1C#N	307097572	629741450	/nfs/dbraw/zinc/74/14/50/629741450.db2.gz	DKDSJMVNKYWWMG-UFUPEUMYSA-N	0	0	180.207	0.313	10	30		ACEERN
C[C@H](C#N)C(=O)N1CCC[C@@H](O)[C@H]1C	307115188	629745842	/nfs/dbraw/zinc/74/58/42/629745842.db2.gz	NRQHURLZVKBMGB-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCO[C@H]1C	307108630	629746229	/nfs/dbraw/zinc/74/62/29/629746229.db2.gz	GMUNQDPZKQFWHL-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C=CCN1CCN2C(=O)OC[C@H]2C1	307189005	629751197	/nfs/dbraw/zinc/75/11/97/629751197.db2.gz	CDYTXRGLGBHHIL-MRVPVSSYSA-N	0	0	182.223	0.309	10	30		ACEERN
N#CCOC(=O)C1SCCS1	307171678	629752172	/nfs/dbraw/zinc/75/21/72/629752172.db2.gz	BGUPLKWCPLANLH-UHFFFAOYSA-N	0	0	189.261	0.859	10	30		ACEERN
C#CCONC(=O)c1ccc(C)nc1	307226852	629753777	/nfs/dbraw/zinc/75/37/77/629753777.db2.gz	GKEYQGSHWDDIDG-UHFFFAOYSA-N	0	0	190.202	0.685	10	30		ACEERN
CNc1ncc(C(=O)OCC#N)s1	307206265	629754737	/nfs/dbraw/zinc/75/47/37/629754737.db2.gz	HLFAMYOKQIRIOA-UHFFFAOYSA-N	0	0	197.219	0.865	10	30		ACEERN
N#CCCNCC1(F)CC1	307208854	629754853	/nfs/dbraw/zinc/75/48/53/629754853.db2.gz	OLCIOBIVBFJLCH-UHFFFAOYSA-N	0	0	142.177	0.992	10	30		ACEERN
C[C@H](O)CNN=C1CCCC1	307231095	629754875	/nfs/dbraw/zinc/75/48/75/629754875.db2.gz	AXKZJRNVJWVAGZ-ZETCQYMHSA-N	0	0	156.229	0.887	10	30		ACEERN
C[C@@H](O)CNN=C1CCCC1	307231082	629756003	/nfs/dbraw/zinc/75/60/03/629756003.db2.gz	AXKZJRNVJWVAGZ-SSDOTTSWSA-N	0	0	156.229	0.887	10	30		ACEERN
CC[C@H]1OCC[C@@H]1C(=O)N(C)CC#N	234072245	629756283	/nfs/dbraw/zinc/75/62/83/629756283.db2.gz	VFYMLFJAITYSGJ-DTWKUNHWSA-N	0	0	196.250	0.783	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCCOCC1	307257368	629756327	/nfs/dbraw/zinc/75/63/27/629756327.db2.gz	JCSBAPNAPUBFAP-MRVPVSSYSA-N	0	0	183.207	0.870	10	30		ACEERN
N#CCOC(=O)c1cncc(O)c1	307257451	629756347	/nfs/dbraw/zinc/75/63/47/629756347.db2.gz	BWUKERKLSBLGDX-UHFFFAOYSA-N	0	0	178.147	0.468	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCO[C@@H]1CC	234072227	629756506	/nfs/dbraw/zinc/75/65/06/629756506.db2.gz	HQFJGOYPOLWUHW-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
N#CCOC(=O)[C@H]1CCCOCC1	307257369	629756803	/nfs/dbraw/zinc/75/68/03/629756803.db2.gz	JCSBAPNAPUBFAP-QMMMGPOBSA-N	0	0	183.207	0.870	10	30		ACEERN
CONC(=O)c1cc(C#N)ccn1	307304660	629758036	/nfs/dbraw/zinc/75/80/36/629758036.db2.gz	WOJKNURILGUZGS-UHFFFAOYSA-N	0	0	177.163	0.244	10	30		ACEERN
C1C[C@@H](CON=C2COC2)CO1	307314426	629758942	/nfs/dbraw/zinc/75/89/42/629758942.db2.gz	HVEQAEQROHXSIS-SSDOTTSWSA-N	0	0	171.196	0.426	10	30		ACEERN
C1C[C@H](CON=C2COC2)CO1	307314427	629759409	/nfs/dbraw/zinc/75/94/09/629759409.db2.gz	HVEQAEQROHXSIS-ZETCQYMHSA-N	0	0	171.196	0.426	10	30		ACEERN
C[C@H](C#N)CNNC1=CC(=O)CN1	307356548	629760186	/nfs/dbraw/zinc/76/01/86/629760186.db2.gz	VNCVNFYFCHOHIJ-ZCFIWIBFSA-N	0	0	180.211	0.094	10	30		ACEERN
CNC(=S)NCC1(CC#N)CC1	307363180	629761530	/nfs/dbraw/zinc/76/15/30/629761530.db2.gz	HIYFGYWKRAEUHT-UHFFFAOYSA-N	0	0	183.280	0.774	10	30		ACEERN
C[C@@H](C#N)CNNC1=CC(=O)CN1	307356547	629763758	/nfs/dbraw/zinc/76/37/58/629763758.db2.gz	VNCVNFYFCHOHIJ-LURJTMIESA-N	0	0	180.211	0.094	10	30		ACEERN
C[C@H](C#N)OC(=O)c1cnsn1	307405480	629764831	/nfs/dbraw/zinc/76/48/31/629764831.db2.gz	CQFDHKVKDYDXIW-SCSAIBSYSA-N	0	0	183.192	0.607	10	30		ACEERN
CC#CC(=O)N(C)C[C@@H]1CCCO1	307429914	629765103	/nfs/dbraw/zinc/76/51/03/629765103.db2.gz	VBEWBAKDXQOLEM-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1cc(C#N)cnn1	307492304	629766078	/nfs/dbraw/zinc/76/60/78/629766078.db2.gz	IRMJNNJQXBTLIY-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@H](C#N)OC(=O)c1ncccc1N	307494239	629769275	/nfs/dbraw/zinc/76/92/75/629769275.db2.gz	AWCBEUNLGFCUEO-ZCFIWIBFSA-N	0	0	191.190	0.733	10	30		ACEERN
C[C@H](Nc1cc(C#N)cnn1)[C@@H](C)O	307492305	629769330	/nfs/dbraw/zinc/76/93/30/629769330.db2.gz	IRMJNNJQXBTLIY-NKWVEPMBSA-N	0	0	192.222	0.529	10	30		ACEERN
CC1(OCC(=O)NO)CCC1	307462957	629769863	/nfs/dbraw/zinc/76/98/63/629769863.db2.gz	GGXJXDPANAZSNI-UHFFFAOYSA-N	0	0	159.185	0.451	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1ncccc1N	307494229	629770088	/nfs/dbraw/zinc/77/00/88/629770088.db2.gz	AWCBEUNLGFCUEO-LURJTMIESA-N	0	0	191.190	0.733	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1cc(C#N)cnn1	307492306	629770395	/nfs/dbraw/zinc/77/03/95/629770395.db2.gz	IRMJNNJQXBTLIY-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
Cc1cc(C(=O)OCC#N)cnn1	307461208	629770582	/nfs/dbraw/zinc/77/05/82/629770582.db2.gz	FKSOZQUJRGASDM-UHFFFAOYSA-N	0	0	177.163	0.465	10	30		ACEERN
CC#CC(=O)N[C@@](C)(CO)C(C)C	307456373	629770644	/nfs/dbraw/zinc/77/06/44/629770644.db2.gz	DNHPOUUWEYRPDJ-JTQLQIEISA-N	0	0	183.251	0.533	10	30		ACEERN
C#CCNC(=O)[C@](C)(CC)OC	234112658	629772404	/nfs/dbraw/zinc/77/24/04/629772404.db2.gz	BRQTWIDUPFKCPJ-VIFPVBQESA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN(C)c1nc(C)ns1	307498120	629772894	/nfs/dbraw/zinc/77/28/94/629772894.db2.gz	GPRZBUCHYZJNEX-UHFFFAOYSA-N	0	0	167.237	0.916	10	30		ACEERN
CC#CCOC(=O)c1coc(CO)c1	845393332	629772905	/nfs/dbraw/zinc/77/29/05/629772905.db2.gz	MNJKXAIUISDNPX-UHFFFAOYSA-N	0	0	194.186	0.952	10	30		ACEERN
CC[C@H](C#N)NS(=O)(=O)CC	40363431	629772920	/nfs/dbraw/zinc/77/29/20/629772920.db2.gz	ZEMJMCMXUKERPH-ZCFIWIBFSA-N	0	0	176.241	0.228	10	30		ACEERN
C#CCCNC(=O)[C@](C)(CC)OC	234113613	629773179	/nfs/dbraw/zinc/77/31/79/629773179.db2.gz	KIUBOOFWAUJHQL-JTQLQIEISA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCOC(=O)c1cnc(NC)s1	307502636	629774866	/nfs/dbraw/zinc/77/48/66/629774866.db2.gz	VRGSRYOBKOPNJG-UHFFFAOYSA-N	0	0	196.231	0.975	10	30		ACEERN
C#CCN(C)C(=O)[C@]1(C)CCOC1	307512517	629774898	/nfs/dbraw/zinc/77/48/98/629774898.db2.gz	FBGOJNOMNRDSGZ-SNVBAGLBSA-N	0	0	181.235	0.505	10	30		ACEERN
C#C[C@H](C)N(C)Cc1noc(C)n1	307484133	629775165	/nfs/dbraw/zinc/77/51/65/629775165.db2.gz	IDJRBOLNRLWDLR-ZETCQYMHSA-N	0	0	179.223	0.832	10	30		ACEERN
C#CC(=O)NCCCC(=O)OCC	81546563	629776316	/nfs/dbraw/zinc/77/63/16/629776316.db2.gz	BUKVWCLYGQBJAJ-UHFFFAOYSA-N	0	0	183.207	0.079	10	30		ACEERN
N#Cc1ccc(N2CCCO2)nn1	307517012	629776454	/nfs/dbraw/zinc/77/64/54/629776454.db2.gz	IJTGTJDTZUMCHW-UHFFFAOYSA-N	0	0	176.179	0.490	10	30		ACEERN
N#CCC(=O)N1CCC[C@H]2C[C@H]21	307526031	629777331	/nfs/dbraw/zinc/77/73/31/629777331.db2.gz	DYKTUJDGQUPTGK-JGVFFNPUSA-N	0	0	164.208	0.911	10	30		ACEERN
CC[C@H]1OCC[C@H]1C(=O)NCCC#N	234135728	629777974	/nfs/dbraw/zinc/77/79/74/629777974.db2.gz	KWXFIWGJUUGGMC-RKDXNWHRSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CC(=O)NCC#C[C@@H]1CCCCO1	891129642	629779283	/nfs/dbraw/zinc/77/92/83/629779283.db2.gz	GLJFUUHTPQOJLQ-JTQLQIEISA-N	0	0	191.230	0.308	10	30		ACEERN
CC[C@H]1OCC[C@H]1C(=O)N(C)CC#N	234117130	629779743	/nfs/dbraw/zinc/77/97/43/629779743.db2.gz	VFYMLFJAITYSGJ-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@@H]1CC	234135691	629780155	/nfs/dbraw/zinc/78/01/55/629780155.db2.gz	DEVPZOLFXFVHKR-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C=CCOC(=O)c1cn[nH]n1	307558121	629780650	/nfs/dbraw/zinc/78/06/50/629780650.db2.gz	COBVHCRSDMXVRQ-UHFFFAOYSA-N	0	0	153.141	0.148	10	30		ACEERN
C#CC(=O)NCC#C[C@H]1CCCCO1	891129643	629780929	/nfs/dbraw/zinc/78/09/29/629780929.db2.gz	GLJFUUHTPQOJLQ-SNVBAGLBSA-N	0	0	191.230	0.308	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCO[C@@H]1CC	234117106	629781207	/nfs/dbraw/zinc/78/12/07/629781207.db2.gz	HQFJGOYPOLWUHW-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
N#CCOC(=O)c1ccc(C#N)[nH]1	307573694	629781716	/nfs/dbraw/zinc/78/17/16/629781716.db2.gz	GCEHOCBCUSZVLQ-UHFFFAOYSA-N	0	0	175.147	0.567	10	30		ACEERN
C[C@H](O)[C@@H](C)NC(=O)[C@H](C)C#N	307580105	629782867	/nfs/dbraw/zinc/78/28/67/629782867.db2.gz	QULJSUASRGREPP-QYNIQEEDSA-N	0	0	170.212	0.032	10	30		ACEERN
CCOCC(=O)OCC#N	307584105	629783328	/nfs/dbraw/zinc/78/33/28/629783328.db2.gz	HBYJQRLYSLCSPL-UHFFFAOYSA-N	0	0	143.142	0.090	10	30		ACEERN
C#CCSCC(=O)N[C@@H](C)CF	891157633	629784777	/nfs/dbraw/zinc/78/47/77/629784777.db2.gz	URMPSLDPDHYPPS-ZETCQYMHSA-N	0	0	189.255	0.827	10	30		ACEERN
C[C@H](O)[C@H](C)NC(=O)[C@H](C)C#N	307580106	629784804	/nfs/dbraw/zinc/78/48/04/629784804.db2.gz	QULJSUASRGREPP-VQVTYTSYSA-N	0	0	170.212	0.032	10	30		ACEERN
C#CCNC(=O)CC1(C#N)CC1	307568801	629786853	/nfs/dbraw/zinc/78/68/53/629786853.db2.gz	WOKVOJCEUXVJAV-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
CC(C)=NNCCS(C)(=O)=O	307621355	629793188	/nfs/dbraw/zinc/79/31/88/629793188.db2.gz	BXUDGCFWRJFARI-UHFFFAOYSA-N	0	0	178.257	0.016	10	30		ACEERN
C#CCN(CC#C)CCC#N	307615688	629796058	/nfs/dbraw/zinc/79/60/58/629796058.db2.gz	OZGTVVLNAMSJQM-UHFFFAOYSA-N	0	0	146.193	0.468	10	30		ACEERN
CC(C)(CO)C(=O)OCC#N	307639937	629798317	/nfs/dbraw/zinc/79/83/17/629798317.db2.gz	DKNBXRIEBRXXFQ-UHFFFAOYSA-N	0	0	157.169	0.072	10	30		ACEERN
C/C=C/C(=O)N[C@@H](C#N)C1CC1	307675579	629800457	/nfs/dbraw/zinc/80/04/57/629800457.db2.gz	DOPIHYHWBPGLCX-SGJFDWMWSA-N	0	0	164.208	0.981	10	30		ACEERN
CC#CCN1CC(=O)N(C)C[C@@H]1C	307675308	629800520	/nfs/dbraw/zinc/80/05/20/629800520.db2.gz	FOVHGJOSZZVIRQ-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
C#CC(=O)N1CC[C@H](C)[C@H](F)C1	307740274	629811741	/nfs/dbraw/zinc/81/17/41/629811741.db2.gz	HFRZXPGPPUHPRL-JGVFFNPUSA-N	0	0	169.199	0.826	10	30		ACEERN
C#CCCCS(=O)(=O)N(C)C	307674360	629801876	/nfs/dbraw/zinc/80/18/76/629801876.db2.gz	CGGCOGXXLNSEFX-UHFFFAOYSA-N	0	0	175.253	0.291	10	30		ACEERN
CON=C(N)COC(C)(C)C	307674138	629801964	/nfs/dbraw/zinc/80/19/64/629801964.db2.gz	ASRFAESGAUKOJM-UHFFFAOYSA-N	0	0	160.217	0.720	10	30		ACEERN
CC(C)[C@H]1OCC[C@H]1C(=O)NO	307702230	629804472	/nfs/dbraw/zinc/80/44/72/629804472.db2.gz	TWMYVSMODARSKY-RNFRBKRXSA-N	0	0	173.212	0.553	10	30		ACEERN
CC(C)[C@H]1OCC[C@@H]1C(=O)NO	307702227	629804674	/nfs/dbraw/zinc/80/46/74/629804674.db2.gz	TWMYVSMODARSKY-NKWVEPMBSA-N	0	0	173.212	0.553	10	30		ACEERN
CC(C)[C@@H]1OCC[C@H]1C(=O)NO	307702233	629805096	/nfs/dbraw/zinc/80/50/96/629805096.db2.gz	TWMYVSMODARSKY-RQJHMYQMSA-N	0	0	173.212	0.553	10	30		ACEERN
C#CCCNC(=O)NCCF	307694757	629805492	/nfs/dbraw/zinc/80/54/92/629805492.db2.gz	XREXNILHRWYYEC-UHFFFAOYSA-N	0	0	158.176	0.278	10	30		ACEERN
C#CCCNC(=O)c1coc(C)n1	307711867	629806231	/nfs/dbraw/zinc/80/62/31/629806231.db2.gz	VKSCFPOWGSQLRS-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)SC	307690925	629808603	/nfs/dbraw/zinc/80/86/03/629808603.db2.gz	PEMCXDIKFXTJJJ-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
CCC1(CC(=O)OCC#N)COC1	924344514	629809125	/nfs/dbraw/zinc/80/91/25/629809125.db2.gz	ANYYAAYXDAOZLS-UHFFFAOYSA-N	0	0	183.207	0.870	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C)[C@@H](F)C1	307740276	629809663	/nfs/dbraw/zinc/80/96/63/629809663.db2.gz	HFRZXPGPPUHPRL-SFYZADRCSA-N	0	0	169.199	0.826	10	30		ACEERN
C#CCSc1nnc(CO)n1C	307747254	629809761	/nfs/dbraw/zinc/80/97/61/629809761.db2.gz	YANRWKPQLSXUCS-UHFFFAOYSA-N	0	0	183.236	0.033	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCO[C@@H]1C	307756343	629810179	/nfs/dbraw/zinc/81/01/79/629810179.db2.gz	HSRMSTQKNLLGPT-SFYZADRCSA-N	0	0	182.223	0.096	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1ncccn1	307754850	629810201	/nfs/dbraw/zinc/81/02/01/629810201.db2.gz	BMQVNNSKEDRQGN-SECBINFHSA-N	0	0	175.235	0.930	10	30		ACEERN
C#CCNC(=O)N[C@H]1CCO[C@H]1C	307756344	629810228	/nfs/dbraw/zinc/81/02/28/629810228.db2.gz	HSRMSTQKNLLGPT-YUMQZZPRSA-N	0	0	182.223	0.096	10	30		ACEERN
C=CCNC(=O)[C@H]1CSC(=O)N1	307748585	629810391	/nfs/dbraw/zinc/81/03/91/629810391.db2.gz	CGOJXAXXYIRZIV-RXMQYKEDSA-N	0	0	186.236	0.114	10	30		ACEERN
C[C@@]1(C(=O)OCC#N)CCCO1	307750265	629810491	/nfs/dbraw/zinc/81/04/91/629810491.db2.gz	JJLGZHLJQVPSGK-QMMMGPOBSA-N	0	0	169.180	0.622	10	30		ACEERN
C#CCCOC(=O)C1COC1	307757555	629810694	/nfs/dbraw/zinc/81/06/94/629810694.db2.gz	LSXOTAVHOOMCGA-UHFFFAOYSA-N	0	0	154.165	0.199	10	30		ACEERN
CC#CC(=O)NOCCSC	307756404	629810752	/nfs/dbraw/zinc/81/07/52/629810752.db2.gz	HXXUKKCILFJELP-UHFFFAOYSA-N	0	0	173.237	0.421	10	30		ACEERN
C#CC(=O)N1CCO[C@H](CCC)C1	307748851	629810827	/nfs/dbraw/zinc/81/08/27/629810827.db2.gz	DKOSBXXPSZNQJX-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
C#CC(=O)N1CCO[C@H](C(C)C)C1	307749543	629810947	/nfs/dbraw/zinc/81/09/47/629810947.db2.gz	GZXAVCVMIDXMRC-VIFPVBQESA-N	0	0	181.235	0.503	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1CCOC1	307748467	629811064	/nfs/dbraw/zinc/81/10/64/629811064.db2.gz	BWNFAXXPOJUWKG-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C#CC(=O)N(C)Cc1cccn1C	307748302	629811083	/nfs/dbraw/zinc/81/10/83/629811083.db2.gz	BIGPRRNSINFZDW-UHFFFAOYSA-N	0	0	176.219	0.617	10	30		ACEERN
C#C[C@H](C)OC(=O)c1ccnn1C	307741608	629811217	/nfs/dbraw/zinc/81/12/17/629811217.db2.gz	JELTUSLBSMUDPD-ZETCQYMHSA-N	0	0	178.191	0.599	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](C(C)C)C1	307749542	629811547	/nfs/dbraw/zinc/81/15/47/629811547.db2.gz	GZXAVCVMIDXMRC-SECBINFHSA-N	0	0	181.235	0.503	10	30		ACEERN
CSC1(C(=O)OCC#N)CC1	307756203	629811652	/nfs/dbraw/zinc/81/16/52/629811652.db2.gz	HCQSRNVGWUMGGP-UHFFFAOYSA-N	0	0	171.221	0.949	10	30		ACEERN
C#C[C@H](C)N(C)Cc1cnnn1C	307749784	629811707	/nfs/dbraw/zinc/81/17/07/629811707.db2.gz	HYUYLTQFQWHAIN-QMMMGPOBSA-N	0	0	178.239	0.269	10	30		ACEERN
C[C@]1(C(=O)OCC#N)CCCO1	307750264	629811792	/nfs/dbraw/zinc/81/17/92/629811792.db2.gz	JJLGZHLJQVPSGK-MRVPVSSYSA-N	0	0	169.180	0.622	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1COC(=O)N1	891266538	629812310	/nfs/dbraw/zinc/81/23/10/629812310.db2.gz	DRSXUSGBHFWNBL-LURJTMIESA-N	0	0	198.222	0.176	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1C[C@@H]1C(N)=O	891261738	629812551	/nfs/dbraw/zinc/81/25/51/629812551.db2.gz	JBKWFASLLGAOFA-NKWVEPMBSA-N	0	0	196.250	0.189	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1CCC(=O)N1	891262790	629812770	/nfs/dbraw/zinc/81/27/70/629812770.db2.gz	WNEKZJMQSBTOKS-ZETCQYMHSA-N	0	0	196.250	0.346	10	30		ACEERN
C=CC(C)(C)NC(=O)CCC(N)=O	891262868	629812791	/nfs/dbraw/zinc/81/27/91/629812791.db2.gz	ZFKNZAQKUOIRCA-UHFFFAOYSA-N	0	0	184.239	0.333	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1COCCO1	891272323	629812808	/nfs/dbraw/zinc/81/28/08/629812808.db2.gz	FCGWTYJUQKEHLW-MRVPVSSYSA-N	0	0	199.250	0.483	10	30		ACEERN
C=CC(C)(C)NC(=O)C(OC)OC	891266613	629812947	/nfs/dbraw/zinc/81/29/47/629812947.db2.gz	FKXNRSRUPJTDKA-UHFFFAOYSA-N	0	0	187.239	0.686	10	30		ACEERN
C=CC(C)(C)NC(=O)CC(=O)OC	891272359	629813145	/nfs/dbraw/zinc/81/31/45/629813145.db2.gz	FVABWOHRPZZHGF-UHFFFAOYSA-N	0	0	185.223	0.630	10	30		ACEERN
C=CC(C)(C)NC(=O)C[C@H]1CC(=O)N1	891266125	629813447	/nfs/dbraw/zinc/81/34/47/629813447.db2.gz	GDOTXRMBBBFISZ-SSDOTTSWSA-N	0	0	196.250	0.346	10	30		ACEERN
C=C[C@@H](O)C(=O)NC(C)(C)C=C	891266629	629813580	/nfs/dbraw/zinc/81/35/80/629813580.db2.gz	SACVQAPQGKEKNN-SSDOTTSWSA-N	0	0	169.224	0.614	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1CCNC1=O	891266581	629813622	/nfs/dbraw/zinc/81/36/22/629813622.db2.gz	RDILKNPQGOPBNE-SSDOTTSWSA-N	0	0	196.250	0.203	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1[C@H]2COC[C@H]21	891266443	629813664	/nfs/dbraw/zinc/81/36/64/629813664.db2.gz	BQXLDQNXLKRSMV-BRPSZJMVSA-N	0	0	195.262	0.960	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1COC(=O)N1	891266539	629813684	/nfs/dbraw/zinc/81/36/84/629813684.db2.gz	DRSXUSGBHFWNBL-ZCFIWIBFSA-N	0	0	198.222	0.176	10	30		ACEERN
CC#CC(=O)N1C[C@@H](C)O[C@H](C)C1	307752092	629813840	/nfs/dbraw/zinc/81/38/40/629813840.db2.gz	QHOAGIHORIQCBE-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1COCCO1	891272325	629813865	/nfs/dbraw/zinc/81/38/65/629813865.db2.gz	FCGWTYJUQKEHLW-QMMMGPOBSA-N	0	0	199.250	0.483	10	30		ACEERN
CC#CCOC(=O)CC1OCCO1	307752078	629813969	/nfs/dbraw/zinc/81/39/69/629813969.db2.gz	QGKNNWUWNBKURT-UHFFFAOYSA-N	0	0	184.191	0.316	10	30		ACEERN
C=CC(C)(C)NC(=O)Cn1ccnc1	891266107	629813995	/nfs/dbraw/zinc/81/39/95/629813995.db2.gz	FRCVVQWHNVLLCG-UHFFFAOYSA-N	0	0	193.250	0.964	10	30		ACEERN
C=CC(C)(C)NC(=O)C[C@@H]1CC(=O)N1	891266126	629814110	/nfs/dbraw/zinc/81/41/10/629814110.db2.gz	GDOTXRMBBBFISZ-ZETCQYMHSA-N	0	0	196.250	0.346	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1CCC(=O)O1	891261980	629814223	/nfs/dbraw/zinc/81/42/23/629814223.db2.gz	MQWBLUVEOBPOAJ-SSDOTTSWSA-N	0	0	197.234	0.773	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H]1CCNC1=O	891266582	629814352	/nfs/dbraw/zinc/81/43/52/629814352.db2.gz	RDILKNPQGOPBNE-ZETCQYMHSA-N	0	0	196.250	0.203	10	30		ACEERN
C=C[C@H](O)C(=O)NC(C)(C)C=C	891266633	629814408	/nfs/dbraw/zinc/81/44/08/629814408.db2.gz	SACVQAPQGKEKNN-ZETCQYMHSA-N	0	0	169.224	0.614	10	30		ACEERN
C=CC(C)(C)NC(=O)Cc1nc[nH]n1	891266960	629814429	/nfs/dbraw/zinc/81/44/29/629814429.db2.gz	YLMVOXHCAGCJFA-UHFFFAOYSA-N	0	0	194.238	0.428	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	891266035	629814478	/nfs/dbraw/zinc/81/44/78/629814478.db2.gz	BPIYYFKCKHKZRX-RNFRBKRXSA-N	0	0	198.222	0.732	10	30		ACEERN
C=CC(C)(C)NC(=O)Cn1cncn1	891272752	629816852	/nfs/dbraw/zinc/81/68/52/629816852.db2.gz	WMPHXXVZFMZZTK-UHFFFAOYSA-N	0	0	194.238	0.359	10	30		ACEERN
C=CC(C)(C)NC(=O)CN(C)C(C)=O	891272531	629817254	/nfs/dbraw/zinc/81/72/54/629817254.db2.gz	MWPNREVJLNFLAV-UHFFFAOYSA-N	0	0	198.266	0.546	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H](C)NC(N)=O	891273607	629817289	/nfs/dbraw/zinc/81/72/89/629817289.db2.gz	BPYYAHIQDLUIIE-LURJTMIESA-N	0	0	199.254	0.124	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CSC	307761133	629817312	/nfs/dbraw/zinc/81/73/12/629817312.db2.gz	YGUOKYQGAXZSFF-ZETCQYMHSA-N	0	0	171.265	0.830	10	30		ACEERN
C=CC(C)(C)NC(=O)c1cn[nH]n1	891272515	629817510	/nfs/dbraw/zinc/81/75/10/629817510.db2.gz	MAULYDIGYUBMLM-UHFFFAOYSA-N	0	0	180.211	0.499	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@H](C)NC(C)=O	891273942	629817779	/nfs/dbraw/zinc/81/77/79/629817779.db2.gz	JRPZBEJJXQZPSW-ZETCQYMHSA-N	0	0	198.266	0.592	10	30		ACEERN
C=CC(C)(C)NC(=O)[C@@H](C)NC(C)=O	891273941	629818040	/nfs/dbraw/zinc/81/80/40/629818040.db2.gz	JRPZBEJJXQZPSW-SSDOTTSWSA-N	0	0	198.266	0.592	10	30		ACEERN
C[C@H]1OCCC1=NNC1CC1	307856347	629818770	/nfs/dbraw/zinc/81/87/70/629818770.db2.gz	DPFSQKJDTYOGIT-ZCFIWIBFSA-N	0	0	154.213	0.903	10	30		ACEERN
C#CC(=O)N=c1sccn1C	307852957	629818797	/nfs/dbraw/zinc/81/87/97/629818797.db2.gz	AZHWOYCFPLDJMW-UHFFFAOYSA-N	0	0	166.205	0.147	10	30		ACEERN
CON=CC(=O)NCC(C)C	307851053	629818808	/nfs/dbraw/zinc/81/88/08/629818808.db2.gz	AAZDWVDVLKDWRT-UHFFFAOYSA-N	0	0	158.201	0.391	10	30		ACEERN
C(=NN1CCOCC1)C1CC1	307853480	629818819	/nfs/dbraw/zinc/81/88/19/629818819.db2.gz	CJXPXMOLOLDFDS-UHFFFAOYSA-N	0	0	154.213	0.714	10	30		ACEERN
C[C@@H]1OCCC1=NNC1CC1	307856344	629819037	/nfs/dbraw/zinc/81/90/37/629819037.db2.gz	DPFSQKJDTYOGIT-LURJTMIESA-N	0	0	154.213	0.903	10	30		ACEERN
C/C=C\C(=O)NC1(C#N)CC1	307861851	629819051	/nfs/dbraw/zinc/81/90/51/629819051.db2.gz	HMRXEOYXGXCNGS-IHWYPQMZSA-N	0	0	150.181	0.735	10	30		ACEERN
C#CCN(CC#C)CCOC	307907388	629821537	/nfs/dbraw/zinc/82/15/37/629821537.db2.gz	STDCHWXSTLVDQO-UHFFFAOYSA-N	0	0	151.209	0.201	10	30		ACEERN
CON=Cc1ccc(O)cn1	307919553	629822143	/nfs/dbraw/zinc/82/21/43/629822143.db2.gz	GWVFGZUGVIDXRC-UHFFFAOYSA-N	0	0	152.153	0.768	10	30		ACEERN
CCCCC=NOCC(N)=O	307919030	629822227	/nfs/dbraw/zinc/82/22/27/629822227.db2.gz	FYAWRVCSJCPZTH-UHFFFAOYSA-N	0	0	158.201	0.664	10	30		ACEERN
C/C=C(\C)C(=O)N[C@H](C)C#N	307882401	629822338	/nfs/dbraw/zinc/82/23/38/629822338.db2.gz	RHXLJOWRKCXJBI-PTYLAXBQSA-N	0	0	152.197	0.981	10	30		ACEERN
CON=CC(=O)NCC1(C)CC1	307948535	629825125	/nfs/dbraw/zinc/82/51/25/629825125.db2.gz	AQKGQMQQKGJOMA-UHFFFAOYSA-N	0	0	170.212	0.535	10	30		ACEERN
CS/C=C\C(=O)OCC#N	307774556	629825738	/nfs/dbraw/zinc/82/57/38/629825738.db2.gz	GGHINLSVEMFOOH-DJWKRKHSSA-N	0	0	157.194	0.930	10	30		ACEERN
C[C@H]1CCCC1=NNCC(N)=O	307952500	629825831	/nfs/dbraw/zinc/82/58/31/629825831.db2.gz	PARQVVHFLDEEDP-LURJTMIESA-N	0	0	169.228	0.237	10	30		ACEERN
C=C[C@@H](C)OC(=O)CS(C)(=O)=O	307952722	629826019	/nfs/dbraw/zinc/82/60/19/629826019.db2.gz	PJIWOEGXFWRIKQ-ZCFIWIBFSA-N	0	0	192.236	0.149	10	30		ACEERN
C#C[C@H](C)N(C)Cc1nnc(C)[nH]1	306321474	629826887	/nfs/dbraw/zinc/82/68/87/629826887.db2.gz	BZHBOHCVDGBKTM-ZETCQYMHSA-N	0	0	178.239	0.567	10	30		ACEERN
C#CC(=O)N1CCSC[C@H](C)C1	306335621	629826978	/nfs/dbraw/zinc/82/69/78/629826978.db2.gz	GHXVKYHMKIVIBI-MRVPVSSYSA-N	0	0	183.276	0.831	10	30		ACEERN
C=CCn1nnnc1C(C)C	306204598	629827342	/nfs/dbraw/zinc/82/73/42/629827342.db2.gz	DVKIDPSAPBEPNT-UHFFFAOYSA-N	0	0	152.201	0.983	10	30		ACEERN
C#CCN1CC[C@H](OC(F)F)C1	306369526	629827479	/nfs/dbraw/zinc/82/74/79/629827479.db2.gz	MCQWFWFCJUPGMX-ZETCQYMHSA-N	0	0	175.178	0.933	10	30		ACEERN
C[C@H](C#N)NC(=O)/C=C\C1CC1	307960931	629827979	/nfs/dbraw/zinc/82/79/79/629827979.db2.gz	WUGWLVBBIOPHBC-IQXGSHKSSA-N	0	0	164.208	0.981	10	30		ACEERN
CO[C@H](C)C(=O)OC(C)(C)C#N	307987374	629828464	/nfs/dbraw/zinc/82/84/64/629828464.db2.gz	RQLJHXNLZILWGI-ZCFIWIBFSA-N	0	0	171.196	0.867	10	30		ACEERN
CC#CC(=O)N1CCS[C@@H](C)C1	306454055	629830416	/nfs/dbraw/zinc/83/04/16/629830416.db2.gz	OXSKWEYWBFZNJC-QMMMGPOBSA-N	0	0	183.276	0.974	10	30		ACEERN
C#CCONC(=O)c1ncoc1C	306497707	629830510	/nfs/dbraw/zinc/83/05/10/629830510.db2.gz	GLTPQVJDPIAVJV-UHFFFAOYSA-N	0	0	180.163	0.278	10	30		ACEERN
CC#CC(=O)N[C@@H](C)[C@H](C)OC	306426912	629830580	/nfs/dbraw/zinc/83/05/80/629830580.db2.gz	IFWFYAPVLIISQP-YUMQZZPRSA-N	0	0	169.224	0.549	10	30		ACEERN
C=CCNC(=O)N[C@H](C)[C@H](C)O	308049070	629832025	/nfs/dbraw/zinc/83/20/25/629832025.db2.gz	RASZBNIPQSJWFW-RQJHMYQMSA-N	0	0	172.228	0.241	10	30		ACEERN
Cn1ccnc1C=NNC1CC1	308096866	629832650	/nfs/dbraw/zinc/83/26/50/629832650.db2.gz	ZMOUJQHDLZXYMO-UHFFFAOYSA-N	0	0	164.212	0.506	10	30		ACEERN
C#C[C@H](NS(C)(=O)=O)C(C)(C)C	307318342	629833136	/nfs/dbraw/zinc/83/31/36/629833136.db2.gz	QITFUKCIOHYHTF-ZETCQYMHSA-N	0	0	189.280	0.584	10	30		ACEERN
C=CCNC(=O)N1CC[C@@H](O)[C@@H](C)C1	307396854	629833167	/nfs/dbraw/zinc/83/31/67/629833167.db2.gz	SXNPQMHTEQNOBS-DTWKUNHWSA-N	0	0	198.266	0.585	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1nccn1C	307318450	629833261	/nfs/dbraw/zinc/83/32/61/629833261.db2.gz	MBZHXGFKETZQQN-SSDOTTSWSA-N	0	0	179.223	0.724	10	30		ACEERN
C[C@H](CO)NN=Cc1ccoc1	308034579	629833459	/nfs/dbraw/zinc/83/34/59/629833459.db2.gz	JXYGEWTVKBLFRF-SSDOTTSWSA-N	0	0	168.196	0.584	10	30		ACEERN
C=CCNC(=O)N[C@H](C)[C@@H](C)O	308049069	629833540	/nfs/dbraw/zinc/83/35/40/629833540.db2.gz	RASZBNIPQSJWFW-RNFRBKRXSA-N	0	0	172.228	0.241	10	30		ACEERN
C[C@@H](CO)NN=Cc1ccoc1	308034580	629833592	/nfs/dbraw/zinc/83/35/92/629833592.db2.gz	JXYGEWTVKBLFRF-ZETCQYMHSA-N	0	0	168.196	0.584	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@H]1C	307301473	629833739	/nfs/dbraw/zinc/83/37/39/629833739.db2.gz	UEWPUWQVBJTBHE-HTRCEHHLSA-N	0	0	169.224	0.450	10	30		ACEERN
C#CC(=O)N1CCOCC[C@@H]1C	307358493	629833794	/nfs/dbraw/zinc/83/37/94/629833794.db2.gz	YRWWEKXRIFUGGP-QMMMGPOBSA-N	0	0	167.208	0.257	10	30		ACEERN
C=CCOCCNC(=O)/C=C/C	308024525	629833811	/nfs/dbraw/zinc/83/38/11/629833811.db2.gz	WISMHXYFVJRVIF-HWKANZROSA-N	0	0	169.224	0.881	10	30		ACEERN
C#CCCN1C[C@H](C)[S@@](=O)[C@H](C)C1	307457933	629833896	/nfs/dbraw/zinc/83/38/96/629833896.db2.gz	GOLWRSCYCKWWSD-IWIIMEHWSA-N	0	0	199.319	0.851	10	30		ACEERN
C=CCONCC(C)(C)O	307481541	629833921	/nfs/dbraw/zinc/83/39/21/629833921.db2.gz	PSXGJRZUOUUOAS-UHFFFAOYSA-N	0	0	145.202	0.465	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@@H](C)O	308049068	629833971	/nfs/dbraw/zinc/83/39/71/629833971.db2.gz	RASZBNIPQSJWFW-NKWVEPMBSA-N	0	0	172.228	0.241	10	30		ACEERN
C#CCNc1nc(C)nc(N(C)C)n1	307402646	629834013	/nfs/dbraw/zinc/83/40/13/629834013.db2.gz	BYGDMNDSXHJACC-UHFFFAOYSA-N	0	0	191.238	0.291	10	30		ACEERN
C=CCOCCNC(=O)/C=C\C	308024527	629834061	/nfs/dbraw/zinc/83/40/61/629834061.db2.gz	WISMHXYFVJRVIF-HYXAFXHYSA-N	0	0	169.224	0.881	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@@H](C)C1	307449784	629834226	/nfs/dbraw/zinc/83/42/26/629834226.db2.gz	MZLGMOLJZUGLJA-IUCAKERBSA-N	0	0	199.250	0.594	10	30		ACEERN
C#CCONC(=O)c1cc(C)sn1	307345859	629834543	/nfs/dbraw/zinc/83/45/43/629834543.db2.gz	ABDZCCQHVMFEPA-UHFFFAOYSA-N	0	0	196.231	0.746	10	30		ACEERN
C#Cc1ccnn1CCCO	307582397	629835126	/nfs/dbraw/zinc/83/51/26/629835126.db2.gz	VBWPLHRGMHEMML-UHFFFAOYSA-N	0	0	150.181	0.247	10	30		ACEERN
C#CCCOC(=O)C[C@H](C)OC	308136436	629835265	/nfs/dbraw/zinc/83/52/65/629835265.db2.gz	DREDVGDCNCISBD-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCCCOC(=O)CCOC	308140044	629835656	/nfs/dbraw/zinc/83/56/56/629835656.db2.gz	GVNXKDKMAOIHIZ-UHFFFAOYSA-N	0	0	170.208	0.980	10	30		ACEERN
C#CCNC(=O)NCCCC=C	308129941	629835878	/nfs/dbraw/zinc/83/58/78/629835878.db2.gz	WZUOZWXJNWVYSX-UHFFFAOYSA-N	0	0	166.224	0.885	10	30		ACEERN
C#CCCNC(=O)COCC=C	308125348	629836435	/nfs/dbraw/zinc/83/64/35/629836435.db2.gz	VCCPEIYNWGCKKL-UHFFFAOYSA-N	0	0	167.208	0.329	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](CCC)C1	307748852	629838939	/nfs/dbraw/zinc/83/89/39/629838939.db2.gz	DKOSBXXPSZNQJX-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
C#CCCNC(=O)Cc1cc[nH]n1	308156907	629839320	/nfs/dbraw/zinc/83/93/20/629839320.db2.gz	BINSSBOXIZTABD-UHFFFAOYSA-N	0	0	177.207	0.092	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](C)SC	307755780	629839560	/nfs/dbraw/zinc/83/95/60/629839560.db2.gz	FMLQWVDJIMAJHP-SSDOTTSWSA-N	0	0	171.265	0.830	10	30		ACEERN
C#CC(=O)NCCOC(C)(C)C	308102800	629840935	/nfs/dbraw/zinc/84/09/35/629840935.db2.gz	GOKKTESOGRQDHF-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN(CC#C)C(=S)NC1CC1	308190204	629842875	/nfs/dbraw/zinc/84/28/75/629842875.db2.gz	NENOLVAWUFWQTG-UHFFFAOYSA-N	0	0	192.287	0.592	10	30		ACEERN
CCN(CC#N)Cc1cnn(C)n1	308189220	629843130	/nfs/dbraw/zinc/84/31/30/629843130.db2.gz	IAHVUMUHMIQDIH-UHFFFAOYSA-N	0	0	179.227	0.161	10	30		ACEERN
C=C(Cl)CNC(=O)Cn1ccnc1	308182915	629843478	/nfs/dbraw/zinc/84/34/78/629843478.db2.gz	DMJMMEJVRFGRTG-UHFFFAOYSA-N	0	0	199.641	0.752	10	30		ACEERN
C#CCN(CC#C)C(=O)C1=CCC1	308189367	629843570	/nfs/dbraw/zinc/84/35/70/629843570.db2.gz	MDRXTSDJOQIWFM-UHFFFAOYSA-N	0	0	173.215	0.802	10	30		ACEERN
C#CCCON=C(N)c1ccco1	308199675	629843891	/nfs/dbraw/zinc/84/38/91/629843891.db2.gz	WUIGSPOCWMODSW-UHFFFAOYSA-N	0	0	178.191	0.940	10	30		ACEERN
C#CCN(CC#C)C[C@H](O)CSC	308194324	629844173	/nfs/dbraw/zinc/84/41/73/629844173.db2.gz	QVJICWMQCSRHOD-JTQLQIEISA-N	0	0	197.303	0.279	10	30		ACEERN
C#C[C@@H](C)N(C)CC(=O)N(C)CC	308207859	629845635	/nfs/dbraw/zinc/84/56/35/629845635.db2.gz	DLCRESBXDUXKML-SECBINFHSA-N	0	0	182.267	0.418	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)N(C)CC#N	308229319	629846450	/nfs/dbraw/zinc/84/64/50/629846450.db2.gz	FYUFBWCOSWTPJP-QMMMGPOBSA-N	0	0	184.239	0.375	10	30		ACEERN
CC[C@H](O)CNN=C1CCCOC1	308230920	629846461	/nfs/dbraw/zinc/84/64/61/629846461.db2.gz	OTCBGNNVJFYZGF-VIFPVBQESA-N	0	0	186.255	0.513	10	30		ACEERN
CC[C@@H](O)CNN=C1CCCOC1	308230918	629846523	/nfs/dbraw/zinc/84/65/23/629846523.db2.gz	OTCBGNNVJFYZGF-SECBINFHSA-N	0	0	186.255	0.513	10	30		ACEERN
CCCON=C(N)Cn1cccn1	308227599	629847043	/nfs/dbraw/zinc/84/70/43/629847043.db2.gz	NPWPNMSBSOYIJT-UHFFFAOYSA-N	0	0	182.227	0.582	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCC(=O)N1C	308222445	629847556	/nfs/dbraw/zinc/84/75/56/629847556.db2.gz	DFWSCQDGFLCOBO-ZETCQYMHSA-N	0	0	183.207	0.336	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C(C)(C)F	308223634	629847697	/nfs/dbraw/zinc/84/76/97/629847697.db2.gz	DAMJQHFCYWENIW-SSDOTTSWSA-N	0	0	189.230	0.788	10	30		ACEERN
CC#CCCOC(=O)c1cc[nH]n1	308219795	629847731	/nfs/dbraw/zinc/84/77/31/629847731.db2.gz	BVDDISXSRXUBKM-UHFFFAOYSA-N	0	0	178.191	0.980	10	30		ACEERN
CC(C)[C@H](O)CC(=O)N(C)CC#N	308229312	629848065	/nfs/dbraw/zinc/84/80/65/629848065.db2.gz	FYUFBWCOSWTPJP-MRVPVSSYSA-N	0	0	184.239	0.375	10	30		ACEERN
COC[C@@H](C)CN=Nc1nc[nH]n1	308264709	629848242	/nfs/dbraw/zinc/84/82/42/629848242.db2.gz	OOIKZWVFEWHYFI-LURJTMIESA-N	0	0	183.215	0.485	10	30		ACEERN
C=C(C)CNN=Cc1cn(C)nn1	308251221	629849353	/nfs/dbraw/zinc/84/93/53/629849353.db2.gz	FPEYULHQNHTTFL-UHFFFAOYSA-N	0	0	179.227	0.315	10	30		ACEERN
CC(=O)OCCn1cc(C#N)cn1	308252759	629849485	/nfs/dbraw/zinc/84/94/85/629849485.db2.gz	IOTRRLAOCZBCJP-UHFFFAOYSA-N	0	0	179.179	0.318	10	30		ACEERN
C#CCC1(N[C@@H]2CCOC2=O)CCC1	933301270	629849500	/nfs/dbraw/zinc/84/95/00/629849500.db2.gz	LQSCLCDPAPNPKA-SECBINFHSA-N	0	0	193.246	0.838	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H](C)NC(C)=O	308248985	629849753	/nfs/dbraw/zinc/84/97/53/629849753.db2.gz	GUOLMCJLLICHAF-NKWVEPMBSA-N	0	0	183.207	0.076	10	30		ACEERN
C=CCNN=C(C)c1cnccn1	308327007	629849982	/nfs/dbraw/zinc/84/99/82/629849982.db2.gz	HDOJOROOUABBOJ-UHFFFAOYSA-N	0	0	176.223	0.976	10	30		ACEERN
C#CCN(CC#N)CCCCOC	308249450	629850400	/nfs/dbraw/zinc/85/04/00/629850400.db2.gz	DSXCYHBLVXBJBA-UHFFFAOYSA-N	0	0	180.251	0.872	10	30		ACEERN
CON=CC(=O)Nc1cccnc1	308248778	629850417	/nfs/dbraw/zinc/85/04/17/629850417.db2.gz	ALXNSDOITYNMNK-UHFFFAOYSA-N	0	0	179.179	0.652	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)O[C@H](C)C#N	308275038	629850653	/nfs/dbraw/zinc/85/06/53/629850653.db2.gz	UVFGFWJBTXPGNT-SFYZADRCSA-N	0	0	185.223	0.849	10	30		ACEERN
C#CCC1(N[C@H]2CCOC2=O)CCC1	933301272	629850676	/nfs/dbraw/zinc/85/06/76/629850676.db2.gz	LQSCLCDPAPNPKA-VIFPVBQESA-N	0	0	193.246	0.838	10	30		ACEERN
CC(=NNCC(N)=O)c1ccco1	308327385	629850738	/nfs/dbraw/zinc/85/07/38/629850738.db2.gz	HMCXSFLBOOCJAK-UHFFFAOYSA-N	0	0	181.195	0.079	10	30		ACEERN
NC(=O)CNN=C[C@@H]1CC=CCC1	308355502	629853267	/nfs/dbraw/zinc/85/32/67/629853267.db2.gz	AVQUWSLCBZFNPK-MRVPVSSYSA-N	0	0	181.239	0.403	10	30		ACEERN
NC(=O)CNN=C[C@H]1CC=CCC1	308355507	629853549	/nfs/dbraw/zinc/85/35/49/629853549.db2.gz	AVQUWSLCBZFNPK-QMMMGPOBSA-N	0	0	181.239	0.403	10	30		ACEERN
C=C(C)CN1CCOC[C@H]1COC	933328032	629854176	/nfs/dbraw/zinc/85/41/76/629854176.db2.gz	DTPPGWDCEYMTBD-SNVBAGLBSA-N	0	0	185.267	0.910	10	30		ACEERN
C=C(C)CN1CCOC[C@@H]1COC	933328031	629854298	/nfs/dbraw/zinc/85/42/98/629854298.db2.gz	DTPPGWDCEYMTBD-JTQLQIEISA-N	0	0	185.267	0.910	10	30		ACEERN
C#C[C@@H](OC(=O)COCC)C1CC1	308302616	629854785	/nfs/dbraw/zinc/85/47/85/629854785.db2.gz	LQZIDKYXWHLXEQ-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
C=CC[C@H](CO)NC(=O)NOCC	308296989	629855278	/nfs/dbraw/zinc/85/52/78/629855278.db2.gz	IRXKSIWXHSNKCY-SSDOTTSWSA-N	0	0	188.227	0.174	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)[C@H](C)CC	308303367	629855452	/nfs/dbraw/zinc/85/54/52/629855452.db2.gz	NCUJGDWYBIYAIC-RKDXNWHRSA-N	0	0	183.251	0.485	10	30		ACEERN
C#CCON=CC[C@@H](C)C(=O)OC	308293645	629856038	/nfs/dbraw/zinc/85/60/38/629856038.db2.gz	PCDKIPQMZIKEEC-MRVPVSSYSA-N	0	0	183.207	0.821	10	30		ACEERN
C#C[C@H](OC(=O)COCC)C1CC1	308302617	629856238	/nfs/dbraw/zinc/85/62/38/629856238.db2.gz	LQZIDKYXWHLXEQ-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCON=CC[C@H](C)C(=O)OC	308293646	629856637	/nfs/dbraw/zinc/85/66/37/629856637.db2.gz	PCDKIPQMZIKEEC-QMMMGPOBSA-N	0	0	183.207	0.821	10	30		ACEERN
C#CCCOC(=O)[C@@H](O)[C@H](C)CC	308291981	629856641	/nfs/dbraw/zinc/85/66/41/629856641.db2.gz	HQMVJLCCSOZFKI-BDAKNGLRSA-N	0	0	184.235	0.960	10	30		ACEERN
C#CCN(C)C(=O)C(=O)C(C)(C)C	308326798	629858868	/nfs/dbraw/zinc/85/88/68/629858868.db2.gz	FYDYTSKRXQHAOO-UHFFFAOYSA-N	0	0	181.235	0.693	10	30		ACEERN
C(=NN1CCOCC1)c1cscn1	308323260	629859108	/nfs/dbraw/zinc/85/91/08/629859108.db2.gz	CUOJIKGDUJIIKN-UHFFFAOYSA-N	0	0	197.263	0.809	10	30		ACEERN
CC#CCOC(=O)Cc1cc[nH]n1	308326703	629859233	/nfs/dbraw/zinc/85/92/33/629859233.db2.gz	GXQHPDSSMNYINU-UHFFFAOYSA-N	0	0	178.191	0.519	10	30		ACEERN
COCCCNN=Cc1ccc[nH]1	308359380	629860024	/nfs/dbraw/zinc/86/00/24/629860024.db2.gz	LRXHSPFOGIQRII-UHFFFAOYSA-N	0	0	181.239	0.975	10	30		ACEERN
Cn1cc(C=NOCC2CC2)nn1	308354773	629860107	/nfs/dbraw/zinc/86/01/07/629860107.db2.gz	ALHKNQQNJBESCZ-UHFFFAOYSA-N	0	0	180.211	0.576	10	30		ACEERN
C#CCCOC(=O)c1cnn(C)c1	308354812	629860169	/nfs/dbraw/zinc/86/01/69/629860169.db2.gz	ANJZLZOEIBXERX-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
CC(C)[C@H](O)CC(=O)N[C@H](C)C#N	308344329	629860232	/nfs/dbraw/zinc/86/02/32/629860232.db2.gz	UBRKEBITBMVNTN-HTQZYQBOSA-N	0	0	184.239	0.422	10	30		ACEERN
CC(C)[C@@H](O)CC(=O)N[C@H](C)C#N	308344330	629860302	/nfs/dbraw/zinc/86/03/02/629860302.db2.gz	UBRKEBITBMVNTN-SFYZADRCSA-N	0	0	184.239	0.422	10	30		ACEERN
C#CCCCNC(=O)N1CCCO1	308355733	629860426	/nfs/dbraw/zinc/86/04/26/629860426.db2.gz	AYTCOWMANJABRP-UHFFFAOYSA-N	0	0	182.223	0.747	10	30		ACEERN
C=CCNC(=O)N(C)CCCCO	308485437	629860800	/nfs/dbraw/zinc/86/08/00/629860800.db2.gz	OZJZLXLFHPZEAF-UHFFFAOYSA-N	0	0	186.255	0.586	10	30		ACEERN
N#CCNC(=O)/C=C\c1ccco1	308356766	629860856	/nfs/dbraw/zinc/86/08/56/629860856.db2.gz	BGKACFKJFMZLOL-ARJAWSKDSA-N	0	0	176.175	0.933	10	30		ACEERN
Cn1nccc1CC(=O)OCC#N	308395676	629861277	/nfs/dbraw/zinc/86/12/77/629861277.db2.gz	DILHXQXTDRZYSK-UHFFFAOYSA-N	0	0	179.179	0.029	10	30		ACEERN
C#CCOC(=O)[C@](C)(OC)C1CC1	308397491	629861283	/nfs/dbraw/zinc/86/12/83/629861283.db2.gz	FDRXCDVTFKXLBX-SNVBAGLBSA-N	0	0	182.219	0.978	10	30		ACEERN
COc1cc(C(=O)OCC#N)on1	308395559	629861499	/nfs/dbraw/zinc/86/14/99/629861499.db2.gz	CXJCUAMTLTUZFI-UHFFFAOYSA-N	0	0	182.135	0.364	10	30		ACEERN
C#CCCOC(=O)[C@H]1CCC[C@@H]1O	308376706	629861573	/nfs/dbraw/zinc/86/15/73/629861573.db2.gz	OBRCPUUXZRUDQY-IUCAKERBSA-N	0	0	182.219	0.714	10	30		ACEERN
C#CCOC(=O)CC1CCOCC1	308395131	629861704	/nfs/dbraw/zinc/86/17/04/629861704.db2.gz	CUJREIWRAZBUDW-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
CCCCC(=O)[C@H](C#N)C(=O)NC	308384383	629861851	/nfs/dbraw/zinc/86/18/51/629861851.db2.gz	WEBNPJPOJFPJJM-ZETCQYMHSA-N	0	0	182.223	0.631	10	30		ACEERN
CCCCC(=O)[C@@H](C#N)C(=O)NC	308384382	629862158	/nfs/dbraw/zinc/86/21/58/629862158.db2.gz	WEBNPJPOJFPJJM-SSDOTTSWSA-N	0	0	182.223	0.631	10	30		ACEERN
CON=CC(=O)NCC1(C)CCC1	308370885	629862461	/nfs/dbraw/zinc/86/24/61/629862461.db2.gz	QDPMYJXIJNGJMS-UHFFFAOYSA-N	0	0	184.239	0.925	10	30		ACEERN
C=CCCCC(=O)N1CC(CO)C1	308394820	629862486	/nfs/dbraw/zinc/86/24/86/629862486.db2.gz	CSVQXHVHLRELRF-UHFFFAOYSA-N	0	0	183.251	0.793	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)C(C)(C)OC	308500044	629864625	/nfs/dbraw/zinc/86/46/25/629864625.db2.gz	WFGCHVBLEXGJCF-QMMMGPOBSA-N	0	0	183.251	0.892	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)C(C)(C)OC	308500043	629864660	/nfs/dbraw/zinc/86/46/60/629864660.db2.gz	WFGCHVBLEXGJCF-MRVPVSSYSA-N	0	0	183.251	0.892	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N1CC[C@H]1CO	934015622	629870431	/nfs/dbraw/zinc/87/04/31/629870431.db2.gz	PHOMJSZZSAJRTL-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC[C@@H](C(=O)OC)N1CC[C@@H]1CO	934015614	629872267	/nfs/dbraw/zinc/87/22/67/629872267.db2.gz	PHOMJSZZSAJRTL-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC[C@H](C(=O)OC)N1CC[C@@H]1CO	934015623	629873150	/nfs/dbraw/zinc/87/31/50/629873150.db2.gz	PHOMJSZZSAJRTL-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC[C@H](C(=O)OC)N1CC[C@H]1CO	934015620	629873855	/nfs/dbraw/zinc/87/38/55/629873855.db2.gz	PHOMJSZZSAJRTL-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CC[C@@H]1CCN1[C@@H]1CCOC1=O	934469197	629883514	/nfs/dbraw/zinc/88/35/14/629883514.db2.gz	QCVSEVFLNSPXAH-RKDXNWHRSA-N	0	0	181.235	0.952	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1nnnn1C	934469213	629884118	/nfs/dbraw/zinc/88/41/18/629884118.db2.gz	QNVRPSWHBWRJEB-MRVPVSSYSA-N	0	0	193.254	0.361	10	30		ACEERN
C=CC[C@@H]1CCN1[C@H]1CCOC1=O	934469194	629884377	/nfs/dbraw/zinc/88/43/77/629884377.db2.gz	QCVSEVFLNSPXAH-BDAKNGLRSA-N	0	0	181.235	0.952	10	30		ACEERN
C=CC[C@H]1CCN1Cc1cn[nH]n1	934464510	629884609	/nfs/dbraw/zinc/88/46/09/629884609.db2.gz	PGPDIAHKCCSHHE-VIFPVBQESA-N	0	0	178.239	0.955	10	30		ACEERN
C=CC[C@H]1CCN1[C@H]1CCOC1=O	934469196	629885693	/nfs/dbraw/zinc/88/56/93/629885693.db2.gz	QCVSEVFLNSPXAH-IUCAKERBSA-N	0	0	181.235	0.952	10	30		ACEERN
C=CC[C@H]1CCN1[C@@H]1CCOC1=O	934469195	629886474	/nfs/dbraw/zinc/88/64/74/629886474.db2.gz	QCVSEVFLNSPXAH-DTWKUNHWSA-N	0	0	181.235	0.952	10	30		ACEERN
C=CC[C@@H]1CCN1Cc1cn[nH]n1	934464508	629886537	/nfs/dbraw/zinc/88/65/37/629886537.db2.gz	PGPDIAHKCCSHHE-SECBINFHSA-N	0	0	178.239	0.955	10	30		ACEERN
C=CC[C@H]1CCN1Cc1nnnn1C	934469214	629887136	/nfs/dbraw/zinc/88/71/36/629887136.db2.gz	QNVRPSWHBWRJEB-QMMMGPOBSA-N	0	0	193.254	0.361	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1OCCO[C@@H]1C	934528956	629887605	/nfs/dbraw/zinc/88/76/05/629887605.db2.gz	PBOPPQPCZVCNJR-IWSPIJDZSA-N	0	0	199.250	0.481	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1C[C@H]1OC	934527998	629887733	/nfs/dbraw/zinc/88/77/33/629887733.db2.gz	ZKQVMCHEMDJOFI-BWZBUEFSSA-N	0	0	169.224	0.712	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1C[C@H]1OC	934528003	629887678	/nfs/dbraw/zinc/88/76/78/629887678.db2.gz	ZKQVMCHEMDJOFI-XLPZGREQSA-N	0	0	169.224	0.712	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1OCCO[C@@H]1C	934528955	629888096	/nfs/dbraw/zinc/88/80/96/629888096.db2.gz	PBOPPQPCZVCNJR-DJLDLDEBSA-N	0	0	199.250	0.481	10	30		ACEERN
C#C[C@@H]1CCCCN1CC[N+](=O)[O-]	934520341	629888713	/nfs/dbraw/zinc/88/87/13/629888713.db2.gz	ZUTVANNVTVQWRL-SECBINFHSA-N	0	0	182.223	0.751	10	30		ACEERN
C#C[C@H]1CCCCN1CC[N+](=O)[O-]	934520342	629888903	/nfs/dbraw/zinc/88/89/03/629888903.db2.gz	ZUTVANNVTVQWRL-VIFPVBQESA-N	0	0	182.223	0.751	10	30		ACEERN
C#CCCOC(=O)[C@@H]1[C@@H]2CCCO[C@@H]21	780321209	629890406	/nfs/dbraw/zinc/89/04/06/629890406.db2.gz	ABLVFEMOTXHUBG-AEJSXWLSSA-N	0	0	194.230	0.978	10	30		ACEERN
C#CCCOC(=O)[C@@H]1[C@H]2CCCO[C@H]21	780321217	629890614	/nfs/dbraw/zinc/89/06/14/629890614.db2.gz	ABLVFEMOTXHUBG-OPRDCNLKSA-N	0	0	194.230	0.978	10	30		ACEERN
C#CCN[C@@](C)(CC)C(=O)OC	51964538	629892350	/nfs/dbraw/zinc/89/23/50/629892350.db2.gz	CUTVHQJIFSSNOE-VIFPVBQESA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCN[C@](C)(CC)C(=O)OC	51964540	629892472	/nfs/dbraw/zinc/89/24/72/629892472.db2.gz	CUTVHQJIFSSNOE-SECBINFHSA-N	0	0	169.224	0.551	10	30		ACEERN
COC(=O)C(=O)/C(C)=C/N(C)C	147987890	629897578	/nfs/dbraw/zinc/89/75/78/629897578.db2.gz	ODJWADQGOAHRFB-AATRIKPKSA-N	0	0	171.196	0.194	10	30		ACEERN
C=CCCNC(=O)c1nccn1C	168931190	629899727	/nfs/dbraw/zinc/89/97/27/629899727.db2.gz	QSVMFPOLJRJNRH-UHFFFAOYSA-N	0	0	179.223	0.726	10	30		ACEERN
C#CC(C)(C)NC(=O)c1ccnnc1	158934464	629899759	/nfs/dbraw/zinc/89/97/59/629899759.db2.gz	SBHYOOBAKFDQTD-UHFFFAOYSA-N	0	0	189.218	0.618	10	30		ACEERN
C#C[C@H](C)OC(=O)c1cc(C)n(C)n1	744178244	629900077	/nfs/dbraw/zinc/90/00/77/629900077.db2.gz	PZPSVYFVLPSIJD-QMMMGPOBSA-N	0	0	192.218	0.907	10	30		ACEERN
C#C[C@@H](C)OC(=O)c1cc(C)n(C)n1	744178243	629900295	/nfs/dbraw/zinc/90/02/95/629900295.db2.gz	PZPSVYFVLPSIJD-MRVPVSSYSA-N	0	0	192.218	0.907	10	30		ACEERN
C=CCCC(=O)N1CCOC[C@@H]1CO	159178519	629900646	/nfs/dbraw/zinc/90/06/46/629900646.db2.gz	MZHVTORVOKTZOO-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CO[C@@H](C)C1	162362183	629908526	/nfs/dbraw/zinc/90/85/26/629908526.db2.gz	CNJAQJABDHKTIE-VHSXEESVSA-N	0	0	195.262	0.893	10	30		ACEERN
N#Cc1ncn(Cc2ccon2)n1	307520865	629910894	/nfs/dbraw/zinc/91/08/94/629910894.db2.gz	RSTVYOWFRLYZEZ-UHFFFAOYSA-N	0	0	175.151	0.186	10	30		ACEERN
N#Cc1nccn1Cn1cccn1	307761408	629916971	/nfs/dbraw/zinc/91/69/71/629916971.db2.gz	ZIMPRSGSFGIVKH-UHFFFAOYSA-N	0	0	173.179	0.457	10	30		ACEERN
C#CCN[C@@H](C(=O)OC)C(C)(C)C	51964689	629923507	/nfs/dbraw/zinc/92/35/07/629923507.db2.gz	ZCZRPZUZPGFGDL-QMMMGPOBSA-N	0	0	183.251	0.797	10	30		ACEERN
C#CCNC(C)(C)C(=O)OCC	51965504	629926055	/nfs/dbraw/zinc/92/60/55/629926055.db2.gz	KWPJIOFPAGNLQC-UHFFFAOYSA-N	0	0	169.224	0.551	10	30		ACEERN
C=CCCOCC(=O)Nc1cn[nH]n1	935596214	629931284	/nfs/dbraw/zinc/93/12/84/629931284.db2.gz	IBXUYMSSBYQPMS-UHFFFAOYSA-N	0	0	196.210	0.336	10	30		ACEERN
C=C[C@@](C)(O)CC(=O)Nc1cn[nH]n1	935597826	629931351	/nfs/dbraw/zinc/93/13/51/629931351.db2.gz	OIRNNEVICRDHHR-MRVPVSSYSA-N	0	0	196.210	0.070	10	30		ACEERN
C=C[C@](C)(O)CC(=O)Nc1cn[nH]n1	935597829	629937121	/nfs/dbraw/zinc/93/71/21/629937121.db2.gz	OIRNNEVICRDHHR-QMMMGPOBSA-N	0	0	196.210	0.070	10	30		ACEERN
C[C@H]1CN(C(=O)NCC#CCO)[C@H]1C	923765590	629939284	/nfs/dbraw/zinc/93/92/84/629939284.db2.gz	GCUISJBYCATTTQ-IUCAKERBSA-N	0	0	196.250	0.032	10	30		ACEERN
C[C@@H]1CN(C(=O)NCC#CCO)[C@@H]1C	923765593	629939630	/nfs/dbraw/zinc/93/96/30/629939630.db2.gz	GCUISJBYCATTTQ-RKDXNWHRSA-N	0	0	196.250	0.032	10	30		ACEERN
C[C@H]1CN(C(=O)NCC#CCO)[C@@H]1C	923765587	629939991	/nfs/dbraw/zinc/93/99/91/629939991.db2.gz	GCUISJBYCATTTQ-DTWKUNHWSA-N	0	0	196.250	0.032	10	30		ACEERN
C[C@H]1[C@H](C)CN1C(=O)NCC#CCO	923765586	629941055	/nfs/dbraw/zinc/94/10/55/629941055.db2.gz	GCUISJBYCATTTQ-BDAKNGLRSA-N	0	0	196.250	0.032	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H]1OC	935675101	629942879	/nfs/dbraw/zinc/94/28/79/629942879.db2.gz	MWBBLRRCLKCPMC-DJLDLDEBSA-N	0	0	181.235	0.501	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)[C@@H]1C[C@H]1OC	935675102	629942326	/nfs/dbraw/zinc/94/23/26/629942326.db2.gz	MWBBLRRCLKCPMC-IWSPIJDZSA-N	0	0	181.235	0.501	10	30		ACEERN
CN(CC#N)C(=O)c1ccc(F)nc1	229906114	629954965	/nfs/dbraw/zinc/95/49/65/629954965.db2.gz	DGFGIIJNQDQQRU-UHFFFAOYSA-N	0	0	193.181	0.816	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)C#CC	229954048	629951693	/nfs/dbraw/zinc/95/16/93/629951693.db2.gz	CJRWWEIBTNSWJB-VIFPVBQESA-N	0	0	163.220	0.928	10	30		ACEERN
C#C[C@H](CCC)NC(=O)C#CC	229954051	629952249	/nfs/dbraw/zinc/95/22/49/629952249.db2.gz	CJRWWEIBTNSWJB-SECBINFHSA-N	0	0	163.220	0.928	10	30		ACEERN
C=CCNC(=O)[C@H](C#N)C(C)=O	199519061	629958983	/nfs/dbraw/zinc/95/89/83/629958983.db2.gz	MBFRMLIJPXXNQH-SSDOTTSWSA-N	0	0	166.180	0.017	10	30		ACEERN
O=C(CCC(F)(F)F)NO	84123855	629961596	/nfs/dbraw/zinc/96/15/96/629961596.db2.gz	BJROWDZJURRXDO-UHFFFAOYSA-N	0	0	157.091	0.834	10	30		ACEERN
C#CCNC(=O)/C=C\C1CC1	307918642	629965813	/nfs/dbraw/zinc/96/58/13/629965813.db2.gz	FERVRJHMLHGFRK-WAYWQWQTSA-N	0	0	149.193	0.702	10	30		ACEERN
CCCC(N)=NOCCOC	307919563	629967546	/nfs/dbraw/zinc/96/75/46/629967546.db2.gz	GYQLWSKYOVTVMI-UHFFFAOYSA-N	0	0	160.217	0.722	10	30		ACEERN
C=CCCCNC(=O)NOC	307938146	629968064	/nfs/dbraw/zinc/96/80/64/629968064.db2.gz	ZMNCEHPWAPFOLP-UHFFFAOYSA-N	0	0	158.201	0.813	10	30		ACEERN
CC(=O)CCC(=O)O[C@H](C)C#N	307940282	629968116	/nfs/dbraw/zinc/96/81/16/629968116.db2.gz	BLJFDBAOIBECRR-SSDOTTSWSA-N	0	0	169.180	0.811	10	30		ACEERN
C#CCN(CC#C)CCC(C)=O	307941675	629969305	/nfs/dbraw/zinc/96/93/05/629969305.db2.gz	CNAHZLHUMATJAU-UHFFFAOYSA-N	0	0	163.220	0.534	10	30		ACEERN
C#CCNC(=O)CCCSC	307923692	629970667	/nfs/dbraw/zinc/97/06/67/629970667.db2.gz	OAQPOOIVAVKKPE-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
C[C@H](O)COC(=O)C(C)(C)C#N	307945228	629970806	/nfs/dbraw/zinc/97/08/06/629970806.db2.gz	IBSHABIJVVFZMI-LURJTMIESA-N	0	0	171.196	0.460	10	30		ACEERN
C#CCN(CC#C)CCSC	307919675	629971363	/nfs/dbraw/zinc/97/13/63/629971363.db2.gz	HMLLIMQCEMFVST-UHFFFAOYSA-N	0	0	167.277	0.918	10	30		ACEERN
C[C@H](C#N)CN(C)CC[S@@](C)=O	307944788	629971692	/nfs/dbraw/zinc/97/16/92/629971692.db2.gz	HLJXIJRVOHMJLE-PRHODGIISA-N	0	0	188.296	0.456	10	30		ACEERN
C#CCCCC(=O)NCCF	307918624	629972308	/nfs/dbraw/zinc/97/23/08/629972308.db2.gz	FCIOOAGVPVFQFS-UHFFFAOYSA-N	0	0	157.188	0.876	10	30		ACEERN
C#CCCNC(=O)[C@H](C)COC	307966098	629973287	/nfs/dbraw/zinc/97/32/87/629973287.db2.gz	BYUHSMDVLSPAFT-MRVPVSSYSA-N	0	0	169.224	0.408	10	30		ACEERN
CCC[C@@H](C)C=NOCC(N)=O	307964599	629973716	/nfs/dbraw/zinc/97/37/16/629973716.db2.gz	ZULGSJOCRSSGJL-SSDOTTSWSA-N	0	0	172.228	0.910	10	30		ACEERN
CC(=O)C(C)(C)CCC(=O)NO	307966008	629973725	/nfs/dbraw/zinc/97/37/25/629973725.db2.gz	RCSREPKBNYYZEK-UHFFFAOYSA-N	0	0	173.212	0.887	10	30		ACEERN
C#CCNC(=O)C[C@H](O)C(C)C	307958297	629975500	/nfs/dbraw/zinc/97/55/00/629975500.db2.gz	SXEWZQFZGXZLCC-QMMMGPOBSA-N	0	0	169.224	0.143	10	30		ACEERN
COCCON=C[C@H]1CCOC1	308006773	629976807	/nfs/dbraw/zinc/97/68/07/629976807.db2.gz	HJIKUXDWSPEVOU-MRVPVSSYSA-N	0	0	173.212	0.672	10	30		ACEERN
CCCNN=C1C(=O)OC[C@@H]1C	308003710	629978156	/nfs/dbraw/zinc/97/81/56/629978156.db2.gz	DEKUJDIIFMKRMU-LURJTMIESA-N	0	0	170.212	0.535	10	30		ACEERN
C#CCNC(=O)C[C@@H](O)C(C)C	308053282	629979451	/nfs/dbraw/zinc/97/94/51/629979451.db2.gz	SXEWZQFZGXZLCC-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
CCCC(=O)[C@@H](C#N)C(=O)NC	308056513	629980033	/nfs/dbraw/zinc/98/00/33/629980033.db2.gz	USSKADSCHSRXFR-ZCFIWIBFSA-N	0	0	168.196	0.241	10	30		ACEERN
C=CCNC(=O)N[C@@H](C)[C@H](C)O	308049067	629980673	/nfs/dbraw/zinc/98/06/73/629980673.db2.gz	RASZBNIPQSJWFW-BQBZGAKWSA-N	0	0	172.228	0.241	10	30		ACEERN
C#CCCCNc1cnc(CO)cn1	892704427	629983675	/nfs/dbraw/zinc/98/36/75/629983675.db2.gz	SBOZZFIEIBZZRB-UHFFFAOYSA-N	0	0	191.234	0.794	10	30		ACEERN
C#CCN(CC#C)CCCC#N	308129239	629984875	/nfs/dbraw/zinc/98/48/75/629984875.db2.gz	WSEYNHUEVCYLQI-UHFFFAOYSA-N	0	0	160.220	0.859	10	30		ACEERN
C=CCOCn1ccc(=O)c(N)c1	707321714	629985057	/nfs/dbraw/zinc/98/50/57/629985057.db2.gz	JIDWXXBHLFIUNM-UHFFFAOYSA-N	0	0	180.207	0.591	10	30		ACEERN
C=CCOCn1nc(N)cc1C	707321764	629985452	/nfs/dbraw/zinc/98/54/52/629985452.db2.gz	KMEQGZQMWVOQTK-UHFFFAOYSA-N	0	0	167.212	0.934	10	30		ACEERN
COC(CCN(CC#N)C1CC1)OC	851745293	629985509	/nfs/dbraw/zinc/98/55/09/629985509.db2.gz	YXQMCDWPRBUXIT-UHFFFAOYSA-N	0	0	198.266	0.983	10	30		ACEERN
C=CCOCn1ncc(N)c1C	707374512	629985530	/nfs/dbraw/zinc/98/55/30/629985530.db2.gz	JQDRKFLHOSZNSF-UHFFFAOYSA-N	0	0	167.212	0.934	10	30		ACEERN
C=CCOCn1cc(N)c(C)n1	707377885	629985556	/nfs/dbraw/zinc/98/55/56/629985556.db2.gz	WAIMMLLKGMEDLI-UHFFFAOYSA-N	0	0	167.212	0.934	10	30		ACEERN
C=CCOCn1cc(N)c(C)cc1=O	707337629	629986001	/nfs/dbraw/zinc/98/60/01/629986001.db2.gz	ADXKMJNDCWMNOH-UHFFFAOYSA-N	0	0	194.234	0.899	10	30		ACEERN
C=CCOCn1cc(N)ccc1=O	707322585	629986662	/nfs/dbraw/zinc/98/66/62/629986662.db2.gz	SYZDDJCDWRKVHT-UHFFFAOYSA-N	0	0	180.207	0.591	10	30		ACEERN
C[C@H](CC#N)N(C)C[C@@H](O)C1CC1	308153674	629990262	/nfs/dbraw/zinc/99/02/62/629990262.db2.gz	PWFAKBSAKUYWRC-PSASIEDQSA-N	0	0	182.267	0.991	10	30		ACEERN
CN(CC#N)C(=O)/C=C\C1CC1	308171405	629990483	/nfs/dbraw/zinc/99/04/83/629990483.db2.gz	WYCQQXXOANGJJE-PLNGDYQASA-N	0	0	164.208	0.935	10	30		ACEERN
C#C[C@H](C)OC(=O)CCCOC	308155521	629991194	/nfs/dbraw/zinc/99/11/94/629991194.db2.gz	OQSIZKJZNCADHA-QMMMGPOBSA-N	0	0	170.208	0.978	10	30		ACEERN
C#CCN(CC#C)CCOCC	308173871	629992610	/nfs/dbraw/zinc/99/26/10/629992610.db2.gz	YENLLBQIRVRCRA-UHFFFAOYSA-N	0	0	165.236	0.591	10	30		ACEERN
C#C[C@@H](C)OC(=O)COC1CC1	892726774	629996227	/nfs/dbraw/zinc/99/62/27/629996227.db2.gz	XVGZCXDXPTWHIJ-SSDOTTSWSA-N	0	0	168.192	0.730	10	30		ACEERN
C#C[C@@H](C)OC(=O)C[C@H]1CCNC1=O	892723391	629996893	/nfs/dbraw/zinc/99/68/93/629996893.db2.gz	ILPWUKFXTVKPRI-HTQZYQBOSA-N	0	0	195.218	0.078	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@@H](C)CO1	892723375	629996841	/nfs/dbraw/zinc/99/68/41/629996841.db2.gz	IACBZODCHICHKI-VGMNWLOBSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@H]1CCNC1=O	892723392	629997896	/nfs/dbraw/zinc/99/78/96/629997896.db2.gz	ILPWUKFXTVKPRI-JGVFFNPUSA-N	0	0	195.218	0.078	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@H](C)CO1	892723376	629997938	/nfs/dbraw/zinc/99/79/38/629997938.db2.gz	IACBZODCHICHKI-XHNCKOQMSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@H]1C[C@@H](C)CO1	892723374	629999017	/nfs/dbraw/zinc/99/90/17/629999017.db2.gz	IACBZODCHICHKI-HRDYMLBCSA-N	0	0	182.219	0.976	10	30		ACEERN
C#C[C@H](C)OC(=O)[C@@H]1C[C@H](C)CO1	892723373	629999454	/nfs/dbraw/zinc/99/94/54/629999454.db2.gz	IACBZODCHICHKI-CIUDSAMLSA-N	0	0	182.219	0.976	10	30		ACEERN
CCOC(=O)c1cc(C)n(CC#N)n1	63772371	521431297	/nfs/dbraw/zinc/43/12/97/521431297.db2.gz	LPQYQLVPGIQNOQ-UHFFFAOYSA-N	0	0	193.206	0.892	10	30		ACEERN
CCOC(C)=Nc1nc[nH]c1C(N)=O	252622930	521627412	/nfs/dbraw/zinc/62/74/12/521627412.db2.gz	OGDKJNNSLNFZBI-UHFFFAOYSA-N	0	0	196.210	0.595	10	30		ACEERN
C#CCONC(=O)c1cc(C)n(C)n1	307573516	630251898	/nfs/dbraw/zinc/25/18/98/630251898.db2.gz	FTEAQUZQNOBGOU-UHFFFAOYSA-N	0	0	193.206	0.023	10	30		ACEERN
COCCn1ccnc1C#N	87342951	522136173	/nfs/dbraw/zinc/13/61/73/522136173.db2.gz	IZJYNMQXYBCOSS-UHFFFAOYSA-N	0	0	151.169	0.401	10	30		ACEERN
COC(=O)c1cnn(CC#N)c1	238335487	522352272	/nfs/dbraw/zinc/35/22/72/522352272.db2.gz	HYQFBXWNTBVOPY-UHFFFAOYSA-N	0	0	165.152	0.193	10	30	in-vitro	ACEERN
CN1CC(=O)Nc2ccc(C#N)cc21	83276885	523746101	/nfs/dbraw/zinc/74/61/01/523746101.db2.gz	NODJXGLFTGVZCY-UHFFFAOYSA-N	0	0	187.202	0.947	10	30		ACEERN
CO[C@@H]1Oc2ccccc2N(O)C1=O	5998275	523779073	/nfs/dbraw/zinc/77/90/73/523779073.db2.gz	YOZATHXJJPZWLM-SECBINFHSA-N	0	0	195.174	0.774	10	30	in-vitro	ACEERN
C#C[C@@H](C)OC(=O)C[C@@H]1CCNC1=O	892723393	630000444	/nfs/dbraw/zinc/00/04/44/630000444.db2.gz	ILPWUKFXTVKPRI-SFYZADRCSA-N	0	0	195.218	0.078	10	30		ACEERN
C#C[C@H](C)OC(=O)COC1CC1	892726776	630000579	/nfs/dbraw/zinc/00/05/79/630000579.db2.gz	XVGZCXDXPTWHIJ-ZETCQYMHSA-N	0	0	168.192	0.730	10	30		ACEERN
C#CCN(CC#C)C[C@@H](O)CSC	308194326	630000513	/nfs/dbraw/zinc/00/05/13/630000513.db2.gz	QVJICWMQCSRHOD-SNVBAGLBSA-N	0	0	197.303	0.279	10	30		ACEERN
C#C[C@H](C)OC(=O)C[C@@H]1CCNC1=O	892723394	630000537	/nfs/dbraw/zinc/00/05/37/630000537.db2.gz	ILPWUKFXTVKPRI-YUMQZZPRSA-N	0	0	195.218	0.078	10	30		ACEERN
C#CCC(CC#C)C(=O)NCC#N	308247479	630002850	/nfs/dbraw/zinc/00/28/50/630002850.db2.gz	XQDQSOXBJSIKRE-UHFFFAOYSA-N	0	0	174.203	0.289	10	30		ACEERN
CC[C@H](O)CNN=C[C@H](C)COC	308219441	630002975	/nfs/dbraw/zinc/00/29/75/630002975.db2.gz	KNNJOGDFNAHZNB-IUCAKERBSA-N	0	0	188.271	0.615	10	30		ACEERN
CC[C@H](O)CNN=C[C@@H](C)COC	308219434	630003552	/nfs/dbraw/zinc/00/35/52/630003552.db2.gz	KNNJOGDFNAHZNB-BDAKNGLRSA-N	0	0	188.271	0.615	10	30		ACEERN
CC#CCOC(=O)[C@H](OC)C1CC1	308219941	630004234	/nfs/dbraw/zinc/00/42/34/630004234.db2.gz	BZWVUKGZWXIHRJ-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
CC[C@H](C)[C@H](O)C(=O)O[C@@H](C)C#N	308285824	630007603	/nfs/dbraw/zinc/00/76/03/630007603.db2.gz	DHYFPTNXBPLCOB-FXQIFTODSA-N	0	0	185.223	0.849	10	30		ACEERN
CCc1nnsc1C(=O)OCC#N	308326781	630010207	/nfs/dbraw/zinc/01/02/07/630010207.db2.gz	FXYAGLRWBXIAHG-UHFFFAOYSA-N	0	0	197.219	0.781	10	30		ACEERN
C=C(C)CNN=Cc1nccn1C	308334287	630010286	/nfs/dbraw/zinc/01/02/86/630010286.db2.gz	MTOABMXIDLMBEJ-UHFFFAOYSA-N	0	0	178.239	0.920	10	30		ACEERN
C=C(C)CCOC(=O)CNC(C)=O	308328128	630010640	/nfs/dbraw/zinc/01/06/40/630010640.db2.gz	IHCUCQAYWSLFEW-UHFFFAOYSA-N	0	0	185.223	0.632	10	30		ACEERN
COC[C@@H](C)C(=O)OC[C@H](C)C#N	308444566	630012395	/nfs/dbraw/zinc/01/23/95/630012395.db2.gz	ATAZHYKPYUUDFV-HTQZYQBOSA-N	0	0	185.223	0.972	10	30		ACEERN
C#CCN(C)C(=O)CSCC(C)=O	308449327	630012545	/nfs/dbraw/zinc/01/25/45/630012545.db2.gz	CQOJDXPJGVJZMG-UHFFFAOYSA-N	0	0	199.275	0.400	10	30		ACEERN
CN(CC#N)CC[C@H]1CCOC1=O	308462326	630013189	/nfs/dbraw/zinc/01/31/89/630013189.db2.gz	HXTXGYZFSOCUQH-QMMMGPOBSA-N	0	0	182.223	0.395	10	30		ACEERN
C#CCSc1nncn1CCOC	308452937	630013228	/nfs/dbraw/zinc/01/32/28/630013228.db2.gz	FAZVCMRYASRUID-UHFFFAOYSA-N	0	0	197.263	0.650	10	30		ACEERN
COCCON=Cc1cn(C)cn1	308444329	630013425	/nfs/dbraw/zinc/01/34/25/630013425.db2.gz	APBDMWZJKSRXCK-UHFFFAOYSA-N	0	0	183.211	0.417	10	30		ACEERN
C#CCC[C@@H](O)CNc1cccnn1	308518380	630016420	/nfs/dbraw/zinc/01/64/20/630016420.db2.gz	PPYOSLWDPPRILG-SECBINFHSA-N	0	0	191.234	0.663	10	30		ACEERN
CO[C@H]1CC[N@H+](CCO[C@H](C)C#N)C1	308515400	630016892	/nfs/dbraw/zinc/01/68/92/630016892.db2.gz	FCJPDWOQQWLIDH-ZJUUUORDSA-N	0	0	198.266	0.636	10	30		ACEERN
C[C@H](C#N)OCC[N@@H+]1CCCOCC1	308530157	630017576	/nfs/dbraw/zinc/01/75/76/630017576.db2.gz	CFTIBDHLDSHWJZ-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
O=C1N=NCN1N=C[C@H]1C[C@@H]2C[C@@H]2C1	853327311	630023038	/nfs/dbraw/zinc/02/30/38/630023038.db2.gz	HXFVJLVBIJBLPQ-RNLVFQAGSA-N	0	0	192.222	0.864	10	30		ACEERN
C#CCN(CC)C(=O)CC1(C)COC1	930580641	630026509	/nfs/dbraw/zinc/02/65/09/630026509.db2.gz	YMJYFNWEAZNGQF-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
COCCN(CC#N)CCC(C)=O	930683850	630028293	/nfs/dbraw/zinc/02/82/93/630028293.db2.gz	IQGSSLBJQBGNSM-UHFFFAOYSA-N	0	0	184.239	0.437	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CO[C@H](C)C1	162362404	630027932	/nfs/dbraw/zinc/02/79/32/630027932.db2.gz	CNJAQJABDHKTIE-NXEZZACHSA-N	0	0	195.262	0.893	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)O[C@H](C)C#N	924122142	630028103	/nfs/dbraw/zinc/02/81/03/630028103.db2.gz	XBWRSTUFVDVJNW-FSDSQADBSA-N	0	0	169.180	0.477	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CO[C@@H](C)C1	162360619	630028132	/nfs/dbraw/zinc/02/81/32/630028132.db2.gz	RBYYOJHQJUCATB-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCCOC(=O)[C@@H]1C[C@H]1OC	924125481	630028138	/nfs/dbraw/zinc/02/81/38/630028138.db2.gz	JPIPIQNRXUQMSD-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CO[C@@H](C)C1	162362296	630028152	/nfs/dbraw/zinc/02/81/52/630028152.db2.gz	CNJAQJABDHKTIE-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CO[C@H](C)C1	162360471	630028310	/nfs/dbraw/zinc/02/83/10/630028310.db2.gz	RBYYOJHQJUCATB-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CO[C@H](C)C1	162362544	630028429	/nfs/dbraw/zinc/02/84/29/630028429.db2.gz	CNJAQJABDHKTIE-ZJUUUORDSA-N	0	0	195.262	0.893	10	30		ACEERN
C#CCCNC(=O)[C@H]1CO[C@@H](C)C1	162360890	630028482	/nfs/dbraw/zinc/02/84/82/630028482.db2.gz	RBYYOJHQJUCATB-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCOC(=O)[C@@H]1C[C@H]1OC	924122635	630028486	/nfs/dbraw/zinc/02/84/86/630028486.db2.gz	PLHLFEXSWHIFHE-RNFRBKRXSA-N	0	0	154.165	0.198	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)O[C@@H](C)C#N	924122143	630028494	/nfs/dbraw/zinc/02/84/94/630028494.db2.gz	XBWRSTUFVDVJNW-RRKCRQDMSA-N	0	0	169.180	0.477	10	30		ACEERN
CC(C)OCC(=O)N[C@@H](C#N)C1CC1	162390486	630029117	/nfs/dbraw/zinc/02/91/17/630029117.db2.gz	GVUSFJRPDNDBNV-VIFPVBQESA-N	0	0	196.250	0.830	10	30		ACEERN
CC(C)OCC(=O)N[C@H](C#N)C1CC1	162390605	630029184	/nfs/dbraw/zinc/02/91/84/630029184.db2.gz	GVUSFJRPDNDBNV-SECBINFHSA-N	0	0	196.250	0.830	10	30		ACEERN
COC[C@@H](C#N)OC(=O)[C@@H]1C[C@H]1OC	924125937	630029295	/nfs/dbraw/zinc/02/92/95/630029295.db2.gz	XXOOYGIVJRQISE-BWZBUEFSSA-N	0	0	199.206	0.103	10	30		ACEERN
COC[C@H](C#N)OC(=O)[C@@H]1C[C@H]1OC	924125938	630029370	/nfs/dbraw/zinc/02/93/70/630029370.db2.gz	XXOOYGIVJRQISE-XLPZGREQSA-N	0	0	199.206	0.103	10	30		ACEERN
C#CCOCCOC(=O)[C@@H]1C[C@H]1OC	924127019	630029440	/nfs/dbraw/zinc/02/94/40/630029440.db2.gz	NHADWOVMZBNIBB-RKDXNWHRSA-N	0	0	198.218	0.214	10	30		ACEERN
C#CCNC(=O)CCOCC	53734169	630035932	/nfs/dbraw/zinc/03/59/32/630035932.db2.gz	CPVSIWDJNLLNMZ-UHFFFAOYSA-N	0	0	155.197	0.162	10	30		ACEERN
N#CC(C#N)c1cnccn1	196693319	630039016	/nfs/dbraw/zinc/03/90/16/630039016.db2.gz	AAMJQIORFMOARQ-UHFFFAOYSA-N	0	0	144.137	0.607	10	30		ACEERN
C#CCCn1ncccc1=O	82496783	630041115	/nfs/dbraw/zinc/04/11/15/630041115.db2.gz	AGONAYHPJOKCKW-UHFFFAOYSA-N	0	0	148.165	0.267	10	30		ACEERN
C=CCn1c(=O)ccn(CC)c1=O	82614945	630045197	/nfs/dbraw/zinc/04/51/97/630045197.db2.gz	CEZDTKQKACPPHX-UHFFFAOYSA-N	0	0	180.207	0.216	10	30		ACEERN
C#CC[N@H+]1CCC[C@H](C(C)=O)C1	82644550	630045520	/nfs/dbraw/zinc/04/55/20/630045520.db2.gz	VPHSCKHTDYBUPS-JTQLQIEISA-N	0	0	165.236	0.921	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC(C)(C)[C@H](C)O	597458709	630046762	/nfs/dbraw/zinc/04/67/62/630046762.db2.gz	DGYBWAFGIMHDMX-YUMQZZPRSA-N	0	0	198.266	0.812	10	30		ACEERN
C#CCNC(=O)C1CC=CC1	82866302	630047123	/nfs/dbraw/zinc/04/71/23/630047123.db2.gz	BACGEFJPBFMPNH-UHFFFAOYSA-N	0	0	149.193	0.702	10	30		ACEERN
C#C[C@@H](C)N(C)c1cnc(CO)cn1	893527376	630047386	/nfs/dbraw/zinc/04/73/86/630047386.db2.gz	ONMSTZXNBJJKSV-MRVPVSSYSA-N	0	0	191.234	0.427	10	30		ACEERN
C#C[C@H](C)N(C)c1cnc(CO)cn1	893527377	630048008	/nfs/dbraw/zinc/04/80/08/630048008.db2.gz	ONMSTZXNBJJKSV-QMMMGPOBSA-N	0	0	191.234	0.427	10	30		ACEERN
CCON(CC)C[C@H](O)CC#N	931572729	630050254	/nfs/dbraw/zinc/05/02/54/630050254.db2.gz	XNCNYXDVHJCJOY-MRVPVSSYSA-N	0	0	172.228	0.534	10	30		ACEERN
CC[C@H]1OCC[C@H]1C(=O)NO	234141369	630056012	/nfs/dbraw/zinc/05/60/12/630056012.db2.gz	UFWIABGCLLSDOU-PHDIDXHHSA-N	0	0	159.185	0.307	10	30		ACEERN
N#CCCNC(=O)N[C@H]1CCCOC1	260791702	630057347	/nfs/dbraw/zinc/05/73/47/630057347.db2.gz	KOCCJGNYNSXBPW-QMMMGPOBSA-N	0	0	197.238	0.378	10	30		ACEERN
N#CCCNC(=O)N[C@@H]1CCCOC1	260791694	630057650	/nfs/dbraw/zinc/05/76/50/630057650.db2.gz	KOCCJGNYNSXBPW-MRVPVSSYSA-N	0	0	197.238	0.378	10	30		ACEERN
C=CCNC(=O)NCC1CC(O)C1	393120247	630061939	/nfs/dbraw/zinc/06/19/39/630061939.db2.gz	ZXQFNJFHPXJFHO-UHFFFAOYSA-N	0	0	184.239	0.243	10	30		ACEERN
C#CCOCCN1CCC[C@H](C#N)C1	932150952	630067553	/nfs/dbraw/zinc/06/75/53/630067553.db2.gz	FIFUHHVDAUXAQU-LLVKDONJSA-N	0	0	192.262	0.872	10	30		ACEERN
C#CCOCCN1CCC[C@@H](C#N)C1	932150953	630068064	/nfs/dbraw/zinc/06/80/64/630068064.db2.gz	FIFUHHVDAUXAQU-NSHDSACASA-N	0	0	192.262	0.872	10	30		ACEERN
CC(C)SCC(=O)NO	306648163	630074425	/nfs/dbraw/zinc/07/44/25/630074425.db2.gz	CHLPHQYZSUNHEQ-UHFFFAOYSA-N	0	0	149.215	0.633	10	30		ACEERN
COC1(C(=O)NO)CCC1	306843005	630074497	/nfs/dbraw/zinc/07/44/97/630074497.db2.gz	CKQMFPFRFQJYJF-UHFFFAOYSA-N	0	0	145.158	0.061	10	30		ACEERN
O=C(NO)c1cnn2c1CCCC2	306550850	630074599	/nfs/dbraw/zinc/07/45/99/630074599.db2.gz	HPJRFJJLYJUDHH-UHFFFAOYSA-N	0	0	181.195	0.338	10	30		ACEERN
CCOCCC(=O)NCCC#N	54156764	630074972	/nfs/dbraw/zinc/07/49/72/630074972.db2.gz	DPKOALCCNDTMOZ-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
C=CCON1C(=O)[C@H]2CCCN2C1=O	924911697	630075039	/nfs/dbraw/zinc/07/50/39/630075039.db2.gz	BNOBLUWASZXJBH-SSDOTTSWSA-N	0	0	196.206	0.531	10	30		ACEERN
CC#CC(=O)NN1CCC[C@H](OC)C1	928418535	630075928	/nfs/dbraw/zinc/07/59/28/630075928.db2.gz	LXCULKBGWUXRQB-VIFPVBQESA-N	0	0	196.250	0.152	10	30		ACEERN
CC[C@@H]1OCCC[C@@H]1C(=O)NO	307378528	630076025	/nfs/dbraw/zinc/07/60/25/630076025.db2.gz	XXWGXEYRCAKZAI-BQBZGAKWSA-N	0	0	173.212	0.697	10	30		ACEERN
Cc1cc(C(=O)NO)nc(C)n1	307375810	630076159	/nfs/dbraw/zinc/07/61/59/630076159.db2.gz	ZQFQNUJLESALTM-UHFFFAOYSA-N	0	0	167.168	0.212	10	30		ACEERN
CC(C)[C@@H]1OCCC[C@@H]1C(=O)NO	307365511	630076410	/nfs/dbraw/zinc/07/64/10/630076410.db2.gz	JXTKKGXRVIWPGB-YUMQZZPRSA-N	0	0	187.239	0.943	10	30		ACEERN
C[C@@H](CC(=O)NO)n1cccc1	307436765	630076505	/nfs/dbraw/zinc/07/65/05/630076505.db2.gz	LMWNOVZTTRWVDE-ZETCQYMHSA-N	0	0	168.196	0.945	10	30		ACEERN
CC#CC(=O)NN1CCC[C@@H](OC)C1	928418534	630076646	/nfs/dbraw/zinc/07/66/46/630076646.db2.gz	LXCULKBGWUXRQB-SECBINFHSA-N	0	0	196.250	0.152	10	30		ACEERN
CN1C(=O)N(CCC#N)C(=O)C1(C)C	335452056	630076772	/nfs/dbraw/zinc/07/67/72/630076772.db2.gz	DXRRVRCTYRTZEK-UHFFFAOYSA-N	0	0	195.222	0.573	10	30		ACEERN
N#CCCNC(=O)N[C@H]1C[C@@H]2C[C@@H]2C1	335132336	630076780	/nfs/dbraw/zinc/07/67/80/630076780.db2.gz	VVHQFUKBIZSSSU-AYMMMOKOSA-N	0	0	193.250	0.998	10	30		ACEERN
CC(C)[C@H]1C[C@H]1C(=O)NO	307648918	630078107	/nfs/dbraw/zinc/07/81/07/630078107.db2.gz	PHLLYXCLSJHNJV-PHDIDXHHSA-N	0	0	143.186	0.784	10	30		ACEERN
CC(C)[C@H]1C[C@@H]1C(=O)NO	307648919	630079482	/nfs/dbraw/zinc/07/94/82/630079482.db2.gz	PHLLYXCLSJHNJV-RITPCOANSA-N	0	0	143.186	0.784	10	30		ACEERN
CC(C)[C@@H]1C[C@H]1C(=O)NO	307648917	630079507	/nfs/dbraw/zinc/07/95/07/630079507.db2.gz	PHLLYXCLSJHNJV-NTSWFWBYSA-N	0	0	143.186	0.784	10	30		ACEERN
N#CCCNC(=O)c1cocn1	306162593	630080142	/nfs/dbraw/zinc/08/01/42/630080142.db2.gz	GTRQRTSPOPDVON-UHFFFAOYSA-N	0	0	165.152	0.318	10	30		ACEERN
[O-]C1=CC(NNCC(F)(F)F)=[NH+]C1	306156132	630081128	/nfs/dbraw/zinc/08/11/28/630081128.db2.gz	CJIUGAJXWKZYGE-UHFFFAOYSA-N	0	0	195.144	0.497	10	30		ACEERN
CN(C)c1nccc(NCCC#N)n1	306184627	630081831	/nfs/dbraw/zinc/08/18/31/630081831.db2.gz	LURFUJJNFJUJED-UHFFFAOYSA-N	0	0	191.238	0.868	10	30		ACEERN
Oc1c[nH]c(NOCC(F)(F)F)c1	306179731	630081943	/nfs/dbraw/zinc/08/19/43/630081943.db2.gz	QYJUMIIICKHRRL-UHFFFAOYSA-N	0	0	196.128	0.924	10	30		ACEERN
NC(=O)CNN=C1CCCCC1	306158251	630081948	/nfs/dbraw/zinc/08/19/48/630081948.db2.gz	JZQQVCLWKRBULI-UHFFFAOYSA-N	0	0	169.228	0.381	10	30		ACEERN
CC#CCn1nnnc1C(C)C	306183899	630082064	/nfs/dbraw/zinc/08/20/64/630082064.db2.gz	BRCWFZOFXRUBLQ-UHFFFAOYSA-N	0	0	164.212	0.820	10	30		ACEERN
N#CCOC(=O)c1cscn1	306205854	630086801	/nfs/dbraw/zinc/08/68/01/630086801.db2.gz	HBPZYUXSCSSTNL-UHFFFAOYSA-N	0	0	168.177	0.823	10	30		ACEERN
C#CCOCn1ccnc1C	306246672	630088153	/nfs/dbraw/zinc/08/81/53/630088153.db2.gz	DUFZUBRUKOYVLX-UHFFFAOYSA-N	0	0	150.181	0.799	10	30		ACEERN
C#CCNC(=O)[C@H]1C[C@@H]1C(F)F	306254343	630089629	/nfs/dbraw/zinc/08/96/29/630089629.db2.gz	OKOHFLRLDKWOKK-WDSKDSINSA-N	0	0	173.162	0.637	10	30		ACEERN
Cc1n[nH]cc1C(=O)OCC#N	306236756	630089682	/nfs/dbraw/zinc/08/96/82/630089682.db2.gz	FIIRWJAPNBBWBU-UHFFFAOYSA-N	0	0	165.152	0.399	10	30		ACEERN
Cc1nonc1Cn1cc(C#N)cn1	306253497	630089887	/nfs/dbraw/zinc/08/98/87/630089887.db2.gz	NCRWTYFCTPPYIP-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
N#CCOC(=O)C1=COCCC1	306265917	630091753	/nfs/dbraw/zinc/09/17/53/630091753.db2.gz	FZNBBZNXHYYKPJ-UHFFFAOYSA-N	0	0	167.164	0.747	10	30		ACEERN
CC(=O)[C@H](C#N)C(=O)N1CCCC1	306335075	630095196	/nfs/dbraw/zinc/09/51/96/630095196.db2.gz	URPYFERVGFJPFC-QMMMGPOBSA-N	0	0	180.207	0.338	10	30		ACEERN
Cc1[nH]nc(C(=O)OCC#N)c1C	306306831	630095287	/nfs/dbraw/zinc/09/52/87/630095287.db2.gz	FLNADGBYBUBYII-UHFFFAOYSA-N	0	0	179.179	0.707	10	30		ACEERN
Cc1cc(C(=O)OCC#N)nn1C	306326029	630095405	/nfs/dbraw/zinc/09/54/05/630095405.db2.gz	WTRFZVICQRDQLP-UHFFFAOYSA-N	0	0	179.179	0.409	10	30		ACEERN
N#CCOC(=O)[C@@H]1[C@H]2CCCO[C@H]21	306312518	630095454	/nfs/dbraw/zinc/09/54/54/630095454.db2.gz	KWJCHZORJICZHK-BWZBUEFSSA-N	0	0	181.191	0.478	10	30		ACEERN
Cc1ncoc1C(=O)OCC#N	306316841	630095541	/nfs/dbraw/zinc/09/55/41/630095541.db2.gz	HHWRXQNEEUXXIB-UHFFFAOYSA-N	0	0	166.136	0.663	10	30		ACEERN
C[C@@H]1CCOCCN1CC#N	306308727	630095960	/nfs/dbraw/zinc/09/59/60/630095960.db2.gz	GDTDBQXNSLBLOI-MRVPVSSYSA-N	0	0	154.213	0.621	10	30		ACEERN
CC(=O)[C@@H](C#N)C(=O)N1CCCC1	306335073	630096188	/nfs/dbraw/zinc/09/61/88/630096188.db2.gz	URPYFERVGFJPFC-MRVPVSSYSA-N	0	0	180.207	0.338	10	30		ACEERN
Cn1ccnc1C(=O)NCCC#N	306310755	630096833	/nfs/dbraw/zinc/09/68/33/630096833.db2.gz	JERDSIUYXUCHBU-UHFFFAOYSA-N	0	0	178.195	0.064	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC=CC1	306366835	630098375	/nfs/dbraw/zinc/09/83/75/630098375.db2.gz	AZMOTQCXBAWNHA-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
C[C@H]1OCCC[C@@H]1C(=O)OCC#N	306358708	630099183	/nfs/dbraw/zinc/09/91/83/630099183.db2.gz	KPYPPONMXKRSJJ-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
C[C@@H]1OCCC[C@H]1C(=O)OCC#N	306358705	630099656	/nfs/dbraw/zinc/09/96/56/630099656.db2.gz	KPYPPONMXKRSJJ-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
CC(C)(C)C(=O)C(=O)NCC#N	306364452	630100942	/nfs/dbraw/zinc/10/09/42/630100942.db2.gz	BHAQDSKOUCPWQW-UHFFFAOYSA-N	0	0	168.196	0.241	10	30		ACEERN
Cn1ncc(CON=C2CCC2)n1	306396389	630101596	/nfs/dbraw/zinc/10/15/96/630101596.db2.gz	HUCCYZMSBUARQB-UHFFFAOYSA-N	0	0	180.211	0.872	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCCS1	306393828	630102314	/nfs/dbraw/zinc/10/23/14/630102314.db2.gz	DXKQCIBYXNMWFD-LURJTMIESA-N	0	0	171.221	0.949	10	30		ACEERN
C#CCN1CCN(CC(F)F)CC1	306395783	630103756	/nfs/dbraw/zinc/10/37/56/630103756.db2.gz	GCIJDNXZENNERN-UHFFFAOYSA-N	0	0	188.221	0.502	10	30		ACEERN
N#CCN1CCO[C@@H](C(F)F)C1	306438931	630109935	/nfs/dbraw/zinc/10/99/35/630109935.db2.gz	GTPWZUIOTZJHOL-ZCFIWIBFSA-N	0	0	176.166	0.476	10	30		ACEERN
N#CCN1CCO[C@H](C(F)F)C1	306438928	630110018	/nfs/dbraw/zinc/11/00/18/630110018.db2.gz	GTPWZUIOTZJHOL-LURJTMIESA-N	0	0	176.166	0.476	10	30		ACEERN
C#CC(=O)N1CC(C)(F)C1	306442474	630110415	/nfs/dbraw/zinc/11/04/15/630110415.db2.gz	KRFAZJDQMANBMX-UHFFFAOYSA-N	0	0	141.145	0.190	10	30		ACEERN
CC(=O)OCC1(C#N)COC1	306466220	630111876	/nfs/dbraw/zinc/11/18/76/630111876.db2.gz	JFUXRGVNGFNRON-UHFFFAOYSA-N	0	0	155.153	0.090	10	30		ACEERN
CN(CC#N)C(=O)C1=COCCC1	306494676	630113767	/nfs/dbraw/zinc/11/37/67/630113767.db2.gz	BCWKLVGDZJJBQE-UHFFFAOYSA-N	0	0	180.207	0.663	10	30		ACEERN
C#CCON=C1CCC(O)CC1	306473014	630114900	/nfs/dbraw/zinc/11/49/00/630114900.db2.gz	DAWZQFSDNHHIGK-UHFFFAOYSA-N	0	0	167.208	0.927	10	30		ACEERN
N#CCOc1cccnc1C#N	306496189	630115318	/nfs/dbraw/zinc/11/53/18/630115318.db2.gz	CXPIQSSYSVPTEQ-UHFFFAOYSA-N	0	0	159.148	0.856	10	30		ACEERN
CS/C=C/C(=O)OCC#N	306497497	630115977	/nfs/dbraw/zinc/11/59/77/630115977.db2.gz	GGHINLSVEMFOOH-GORDUTHDSA-N	0	0	157.194	0.930	10	30		ACEERN
C1CC[C@H](ON=C2COC2)OC1	306509745	630117611	/nfs/dbraw/zinc/11/76/11/630117611.db2.gz	CABIGSKCDIVNIM-QMMMGPOBSA-N	0	0	171.196	0.916	10	30		ACEERN
C[C@H](C#N)NC(=O)/C=C/C1CC1	306527240	630117684	/nfs/dbraw/zinc/11/76/84/630117684.db2.gz	WUGWLVBBIOPHBC-SMMXGFFBSA-N	0	0	164.208	0.981	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCCOC1	306518067	630119179	/nfs/dbraw/zinc/11/91/79/630119179.db2.gz	BMLOVUCZKQOUED-SSDOTTSWSA-N	0	0	169.180	0.480	10	30		ACEERN
C1CC[C@@H](ON=C2COC2)OC1	306509744	630119323	/nfs/dbraw/zinc/11/93/23/630119323.db2.gz	CABIGSKCDIVNIM-MRVPVSSYSA-N	0	0	171.196	0.916	10	30		ACEERN
N#CCCNC(=O)N1CCCO1	306528489	630119415	/nfs/dbraw/zinc/11/94/15/630119415.db2.gz	DVHZBDNRIILIAQ-UHFFFAOYSA-N	0	0	169.184	0.247	10	30		ACEERN
C#CCONC(=O)C(C)(C)C	306530533	630119612	/nfs/dbraw/zinc/11/96/12/630119612.db2.gz	HCKBIAZGFYITDT-UHFFFAOYSA-N	0	0	155.197	0.714	10	30		ACEERN
N#CCOC(=O)[C@H]1CCCOC1	306518069	630119616	/nfs/dbraw/zinc/11/96/16/630119616.db2.gz	BMLOVUCZKQOUED-ZETCQYMHSA-N	0	0	169.180	0.480	10	30		ACEERN
C#CC(=O)NCC1(CC#N)CC1	306529154	630119651	/nfs/dbraw/zinc/11/96/51/630119651.db2.gz	FFLISGBYYSVQJI-UHFFFAOYSA-N	0	0	162.192	0.430	10	30		ACEERN
N#CCOC(=O)c1cccc(F)n1	306553555	630123016	/nfs/dbraw/zinc/12/30/16/630123016.db2.gz	DUKHQVYENGHKQS-UHFFFAOYSA-N	0	0	180.138	0.901	10	30		ACEERN
CC(=O)CCN1CC[C@@](F)(C#N)C1	306563598	630123094	/nfs/dbraw/zinc/12/30/94/630123094.db2.gz	VSCAHDQMAUXCHG-SECBINFHSA-N	0	0	184.214	0.903	10	30		ACEERN
CC(=O)CCN1CC[C@](F)(C#N)C1	306563599	630123725	/nfs/dbraw/zinc/12/37/25/630123725.db2.gz	VSCAHDQMAUXCHG-VIFPVBQESA-N	0	0	184.214	0.903	10	30		ACEERN
N#CCOC(=O)[C@H]1CCCCO1	306647357	630124461	/nfs/dbraw/zinc/12/44/61/630124461.db2.gz	CCLLBHFTTBSIKO-SSDOTTSWSA-N	0	0	169.180	0.622	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@H]1CCC[C@@H]1O	306605925	630124505	/nfs/dbraw/zinc/12/45/05/630124505.db2.gz	QOXMPDAZNQPMOI-CSMHCCOUSA-N	0	0	183.207	0.603	10	30		ACEERN
CC(C)OCCC(=O)NO	306625259	630124903	/nfs/dbraw/zinc/12/49/03/630124903.db2.gz	GNTXUZBDMPGXJV-UHFFFAOYSA-N	0	0	147.174	0.307	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@H]1CCC[C@H]1O	306605926	630125203	/nfs/dbraw/zinc/12/52/03/630125203.db2.gz	QOXMPDAZNQPMOI-GJMOJQLCSA-N	0	0	183.207	0.603	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCCCO1	306647366	630125353	/nfs/dbraw/zinc/12/53/53/630125353.db2.gz	CCLLBHFTTBSIKO-ZETCQYMHSA-N	0	0	169.180	0.622	10	30		ACEERN
CC(=O)[C@@H](C#N)C(=O)NC(C)C	306648358	630125891	/nfs/dbraw/zinc/12/58/91/630125891.db2.gz	CKMXCEJGNMOIKT-SSDOTTSWSA-N	0	0	168.196	0.240	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)NO	306656575	630126186	/nfs/dbraw/zinc/12/61/86/630126186.db2.gz	CICQHJBMYIQDDA-LURJTMIESA-N	0	0	142.158	0.432	10	30		ACEERN
C#CCOC(=O)[C@@]1(C)CCCO1	306635073	630126368	/nfs/dbraw/zinc/12/63/68/630126368.db2.gz	YKQOLOXFLSDRIH-SECBINFHSA-N	0	0	168.192	0.732	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1CCC[C@H]1O	306605924	630126425	/nfs/dbraw/zinc/12/64/25/630126425.db2.gz	QOXMPDAZNQPMOI-BWZBUEFSSA-N	0	0	183.207	0.603	10	30		ACEERN
CC(=O)[C@H](C#N)C(=O)NC(C)C	306648361	630126607	/nfs/dbraw/zinc/12/66/07/630126607.db2.gz	CKMXCEJGNMOIKT-ZETCQYMHSA-N	0	0	168.196	0.240	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1CCC[C@@H]1O	306605927	630126879	/nfs/dbraw/zinc/12/68/79/630126879.db2.gz	QOXMPDAZNQPMOI-PRJMDXOYSA-N	0	0	183.207	0.603	10	30		ACEERN
CC1CCC(=NNCC(N)=O)CC1	306695446	630128982	/nfs/dbraw/zinc/12/89/82/630128982.db2.gz	WDDXLFIAZUNQEU-UHFFFAOYSA-N	0	0	183.255	0.627	10	30		ACEERN
CC[C@H](C)NNC1=CC(=O)CN1	306718070	630129399	/nfs/dbraw/zinc/12/93/99/630129399.db2.gz	WCPXNIGVFKZPEP-LURJTMIESA-N	0	0	169.228	0.733	10	30		ACEERN
N#CCN1Cc2ccncc2C1	306685291	630130193	/nfs/dbraw/zinc/13/01/93/630130193.db2.gz	CCLWDBXWCBNXBO-UHFFFAOYSA-N	0	0	159.192	0.921	10	30		ACEERN
CC[C@@H](C)NNC1=CC(=O)CN1	306718071	630130598	/nfs/dbraw/zinc/13/05/98/630130598.db2.gz	WCPXNIGVFKZPEP-ZCFIWIBFSA-N	0	0	169.228	0.733	10	30		ACEERN
CON=C1COCCOC1	306669927	630130847	/nfs/dbraw/zinc/13/08/47/630130847.db2.gz	BTPSMLZYCIJLIE-UHFFFAOYSA-N	0	0	145.158	0.036	10	30		ACEERN
C[C@@H]1[C@H](O)CCCN1CCC#N	306819747	630133474	/nfs/dbraw/zinc/13/34/74/630133474.db2.gz	CYMMTTHUMLLGPC-RKDXNWHRSA-N	0	0	168.240	0.745	10	30		ACEERN
CC(C)(C#N)C(=O)NN1CCCC1	306883485	630134678	/nfs/dbraw/zinc/13/46/78/630134678.db2.gz	OXKKGFXMEUAHKO-UHFFFAOYSA-N	0	0	181.239	0.663	10	30		ACEERN
N#C[C@@H]1CCC[C@@H]1N[C@H]1CCOC1=O	306873146	630134742	/nfs/dbraw/zinc/13/47/42/630134742.db2.gz	WVCDHCNELHXGFH-CIUDSAMLSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@@H]1CC[C@H](O)CN1CCC#N	306887945	630134850	/nfs/dbraw/zinc/13/48/50/630134850.db2.gz	RHUKTVOKFYZZFT-BDAKNGLRSA-N	0	0	168.240	0.745	10	30		ACEERN
CC#CCOC(=O)C1=CCOCC1	306963800	630136815	/nfs/dbraw/zinc/13/68/15/630136815.db2.gz	LVJDSWBZDQQNCR-UHFFFAOYSA-N	0	0	180.203	0.900	10	30		ACEERN
C[C@H](C#N)C(=O)N1C[C@@H](O)CC[C@H]1C	306958461	630138092	/nfs/dbraw/zinc/13/80/92/630138092.db2.gz	VRLLJUQBCHSGJF-HLTSFMKQSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H]1CC[C@H](O)CN1CC#N	306960985	630138823	/nfs/dbraw/zinc/13/88/23/630138823.db2.gz	ZZADQQQEFBMQAS-SFYZADRCSA-N	0	0	154.213	0.355	10	30		ACEERN
C#CCN(C)C(=O)Nc1nncs1	306967876	630138900	/nfs/dbraw/zinc/13/89/00/630138900.db2.gz	NRQQUDMDPMAPRU-UHFFFAOYSA-N	0	0	196.235	0.635	10	30		ACEERN
CN(CC#N)C(=O)C1=CCCCO1	307002238	630140031	/nfs/dbraw/zinc/14/00/31/630140031.db2.gz	CKLPYOYFPHZEPJ-UHFFFAOYSA-N	0	0	180.207	0.663	10	30		ACEERN
N#CCOC(=O)c1ncccc1N	306995864	630140374	/nfs/dbraw/zinc/14/03/74/630140374.db2.gz	REVMOBYMKLXRBD-UHFFFAOYSA-N	0	0	177.163	0.344	10	30		ACEERN
N#CCOC(=O)c1cccnc1F	307048148	630144581	/nfs/dbraw/zinc/14/45/81/630144581.db2.gz	FUSFQPKJNFVQPH-UHFFFAOYSA-N	0	0	180.138	0.901	10	30		ACEERN
C[C@@H]1[C@H](O)CCCN1CC#N	307087694	630146199	/nfs/dbraw/zinc/14/61/99/630146199.db2.gz	RYHNXHWHPHRFGV-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
C=CCNC(=O)C1=COCCC1	307147182	630148205	/nfs/dbraw/zinc/14/82/05/630148205.db2.gz	NXNIKRRFSIQZJN-UHFFFAOYSA-N	0	0	167.208	0.983	10	30		ACEERN
CONC(=O)CC1(C#N)CC1	307222821	630153980	/nfs/dbraw/zinc/15/39/80/630153980.db2.gz	RICUCXQCWYGBKV-UHFFFAOYSA-N	0	0	154.169	0.358	10	30		ACEERN
Cc1nsc(C(=O)NCCC#N)n1	307205205	630154417	/nfs/dbraw/zinc/15/44/17/630154417.db2.gz	GKSNHUBPNPMCPP-UHFFFAOYSA-N	0	0	196.235	0.490	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)[C@@H]1C[C@H]1C	307205545	630154471	/nfs/dbraw/zinc/15/44/71/630154471.db2.gz	GQYFBGNMTBSVFY-QYNIQEEDSA-N	0	0	180.207	0.097	10	30		ACEERN
CC(=O)CCN(C)CC#N	307208819	630154894	/nfs/dbraw/zinc/15/48/94/630154894.db2.gz	JVKVHSSECANACE-UHFFFAOYSA-N	0	0	140.186	0.421	10	30		ACEERN
C#CC(=O)N1CCSC[C@H]1C#N	307258758	630155297	/nfs/dbraw/zinc/15/52/97/630155297.db2.gz	CXVYSOODUCQYAA-SSDOTTSWSA-N	0	0	180.232	0.087	10	30		ACEERN
N#CCSCCSCCO	307230730	630155901	/nfs/dbraw/zinc/15/59/01/630155901.db2.gz	AXSKBNYMGWMWAM-UHFFFAOYSA-N	0	0	177.294	0.969	10	30		ACEERN
CC#CCOC(=O)c1n[nH]nc1C	307267445	630156462	/nfs/dbraw/zinc/15/64/62/630156462.db2.gz	FARKPKNJGKNLPH-UHFFFAOYSA-N	0	0	179.179	0.293	10	30		ACEERN
C#CCOC(=O)c1ccc(Cl)nn1	307226895	630157040	/nfs/dbraw/zinc/15/70/40/630157040.db2.gz	GOPCAJMCUIKRDW-UHFFFAOYSA-N	0	0	196.593	0.920	10	30		ACEERN
CC#CC(=O)N[C@H](CC)CC#N	307259562	630157083	/nfs/dbraw/zinc/15/70/83/630157083.db2.gz	COIIBRPJSDHXEL-MRVPVSSYSA-N	0	0	164.208	0.818	10	30		ACEERN
C#CC(=O)N1CCSC[C@@H]1C#N	307258759	630157277	/nfs/dbraw/zinc/15/72/77/630157277.db2.gz	CXVYSOODUCQYAA-ZETCQYMHSA-N	0	0	180.232	0.087	10	30		ACEERN
CCCCOCC(=O)NO	307234837	630157337	/nfs/dbraw/zinc/15/73/37/630157337.db2.gz	FDXCWJITHIIXJG-UHFFFAOYSA-N	0	0	147.174	0.309	10	30		ACEERN
CC(C)(C(=O)NO)C1CC1	307310219	630160512	/nfs/dbraw/zinc/16/05/12/630160512.db2.gz	FRYAOTLQFWQYIN-UHFFFAOYSA-N	0	0	143.186	0.928	10	30		ACEERN
C[C@@H](C#N)OC(=O)c1cnsn1	307405477	630164859	/nfs/dbraw/zinc/16/48/59/630164859.db2.gz	CQFDHKVKDYDXIW-BYPYZUCNSA-N	0	0	183.192	0.607	10	30		ACEERN
C#CC(=O)N1CC(C2CC2)C1	307371163	630165124	/nfs/dbraw/zinc/16/51/24/630165124.db2.gz	PNXYVOKUQHPFLN-UHFFFAOYSA-N	0	0	149.193	0.488	10	30		ACEERN
NC(=O)CNN=C1CCCCCC1	307425102	630167071	/nfs/dbraw/zinc/16/70/71/630167071.db2.gz	OITIWMIYSAZJTP-UHFFFAOYSA-N	0	0	183.255	0.772	10	30		ACEERN
N#CCCNC(=O)C1=COCC1	307458060	630167617	/nfs/dbraw/zinc/16/76/17/630167617.db2.gz	AKXVYSRKQZTSMT-UHFFFAOYSA-N	0	0	166.180	0.320	10	30		ACEERN
N#CCOC(=O)c1cncc(Cl)n1	307459348	630167656	/nfs/dbraw/zinc/16/76/56/630167656.db2.gz	ASBCBAFEDWSCJT-UHFFFAOYSA-N	0	0	197.581	0.810	10	30		ACEERN
C#CC(=O)N1CC[C@](F)(C#N)C1	307564061	630170829	/nfs/dbraw/zinc/17/08/29/630170829.db2.gz	BBVBSBBVYWZOPA-QMMMGPOBSA-N	0	0	166.155	0.084	10	30		ACEERN
O=C(NO)C(F)(F)C1CCOCC1	307577366	630170864	/nfs/dbraw/zinc/17/08/64/630170864.db2.gz	LUXOJYBBGCVSSK-UHFFFAOYSA-N	0	0	195.165	0.554	10	30		ACEERN
C#CC(=O)N1CC[C@@](F)(C#N)C1	307564055	630172097	/nfs/dbraw/zinc/17/20/97/630172097.db2.gz	BBVBSBBVYWZOPA-MRVPVSSYSA-N	0	0	166.155	0.084	10	30		ACEERN
C[C@H](NC(=O)[C@H](C)C#N)[C@@H](C)O	307580103	630172757	/nfs/dbraw/zinc/17/27/57/630172757.db2.gz	QULJSUASRGREPP-DSYKOEDSSA-N	0	0	170.212	0.032	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H](C)[C@@H](C)O	307580104	630172843	/nfs/dbraw/zinc/17/28/43/630172843.db2.gz	QULJSUASRGREPP-FSDSQADBSA-N	0	0	170.212	0.032	10	30		ACEERN
C#CCCN(CC#C)CC#N	307559993	630172885	/nfs/dbraw/zinc/17/28/85/630172885.db2.gz	GUUUYADKRFDNGM-UHFFFAOYSA-N	0	0	146.193	0.468	10	30		ACEERN
Oc1c[nH]c(NOCC(F)F)c1	307631322	630175169	/nfs/dbraw/zinc/17/51/69/630175169.db2.gz	ZUJYVMDSAJUQHE-UHFFFAOYSA-N	0	0	178.138	0.627	10	30		ACEERN
O=C(NO)C1(CCF)CC1	307612988	630175819	/nfs/dbraw/zinc/17/58/19/630175819.db2.gz	IYBDBVLEUUTRGT-UHFFFAOYSA-N	0	0	147.149	0.632	10	30		ACEERN
C[C@@H]1CC[C@H](O)CN1C(=O)CC#N	307614196	630175965	/nfs/dbraw/zinc/17/59/65/630175965.db2.gz	OBXZNGYFXRBNLB-SFYZADRCSA-N	0	0	182.223	0.272	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CC#N	307608246	630175994	/nfs/dbraw/zinc/17/59/94/630175994.db2.gz	GDSALQFMNMJVDQ-ZETCQYMHSA-N	0	0	150.181	0.380	10	30		ACEERN
N#CCCNC(=O)C1=COCCC1	307614382	630176544	/nfs/dbraw/zinc/17/65/44/630176544.db2.gz	LDEGNUKMTKCPDO-UHFFFAOYSA-N	0	0	180.207	0.711	10	30		ACEERN
C[C@@H]1[C@H](O)CCCN1C(=O)CC#N	307614081	630176654	/nfs/dbraw/zinc/17/66/54/630176654.db2.gz	MSSCSZCVMIGHJZ-HTQZYQBOSA-N	0	0	182.223	0.272	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CC#N	307608245	630176924	/nfs/dbraw/zinc/17/69/24/630176924.db2.gz	GDSALQFMNMJVDQ-SSDOTTSWSA-N	0	0	150.181	0.380	10	30		ACEERN
CON=C1CCS(=O)CC1	307658223	630179521	/nfs/dbraw/zinc/17/95/21/630179521.db2.gz	CAOFOYKWOHINOD-UHFFFAOYSA-N	0	0	161.226	0.531	10	30		ACEERN
CC(C)[C@@H]1C[C@@H]1C(=O)NO	307648920	630179807	/nfs/dbraw/zinc/17/98/07/630179807.db2.gz	PHLLYXCLSJHNJV-WDSKDSINSA-N	0	0	143.186	0.784	10	30		ACEERN
CONC(=O)c1cc(C#N)cn1C	307674962	630182141	/nfs/dbraw/zinc/18/21/41/630182141.db2.gz	DDOCFCNUFVJJPD-UHFFFAOYSA-N	0	0	179.179	0.188	10	30		ACEERN
C/C=C/C(=O)N[C@H](C#N)C1CC1	307675584	630182212	/nfs/dbraw/zinc/18/22/12/630182212.db2.gz	DOPIHYHWBPGLCX-UFUPEUMYSA-N	0	0	164.208	0.981	10	30		ACEERN
C=C(Cl)COC(=O)C1COC1	307691802	630184114	/nfs/dbraw/zinc/18/41/14/630184114.db2.gz	QLKGKOHCPQXNSZ-UHFFFAOYSA-N	0	0	176.599	0.929	10	30		ACEERN
C#CCCNC(=O)c1cnc(C)[nH]1	307709691	630184348	/nfs/dbraw/zinc/18/43/48/630184348.db2.gz	NEIXETKOBAJVSG-UHFFFAOYSA-N	0	0	177.207	0.471	10	30		ACEERN
C=C(C)CNNC1=CC(=O)CN1	307711804	630185146	/nfs/dbraw/zinc/18/51/46/630185146.db2.gz	VHGOPRHJIMAFIR-UHFFFAOYSA-N	0	0	167.212	0.511	10	30		ACEERN
CC#CC(=O)N(C)C1(C#N)CCC1	307715420	630185341	/nfs/dbraw/zinc/18/53/41/630185341.db2.gz	FYWDUAYUGCHQFP-UHFFFAOYSA-N	0	0	176.219	0.914	10	30		ACEERN
N#CCCNCc1cn[nH]c1	307705420	630186136	/nfs/dbraw/zinc/18/61/36/630186136.db2.gz	VLZQDZNCOLELDJ-UHFFFAOYSA-N	0	0	150.185	0.413	10	30		ACEERN
C#C[C@@H](C)OC(=O)C1(C)COC1	307729314	630187787	/nfs/dbraw/zinc/18/77/87/630187787.db2.gz	FUIUXZSZXRQPPK-SSDOTTSWSA-N	0	0	168.192	0.588	10	30		ACEERN
C[C@@H]1CC[C@H](CO)N1CC#N	307726766	630188860	/nfs/dbraw/zinc/18/88/60/630188860.db2.gz	DGEURAUSSMWLAQ-HTQZYQBOSA-N	0	0	154.213	0.355	10	30		ACEERN
CC1CC(C#N)(C(=O)NO)C1	307748902	630190243	/nfs/dbraw/zinc/19/02/43/630190243.db2.gz	DOJMLUQTIKICRP-UHFFFAOYSA-N	0	0	154.169	0.432	10	30		ACEERN
C=C(C)COC(=O)CC1OCCO1	307757350	630191780	/nfs/dbraw/zinc/19/17/80/630191780.db2.gz	KZHZIYOYNLHIKS-UHFFFAOYSA-N	0	0	186.207	0.869	10	30		ACEERN
CS(=O)(=O)NN=C1CCCC1	307756386	630191871	/nfs/dbraw/zinc/19/18/71/630191871.db2.gz	HWNMNKNAYAPIQM-UHFFFAOYSA-N	0	0	176.241	0.466	10	30		ACEERN
CON=C(C)c1ccnn1C	307893940	630193512	/nfs/dbraw/zinc/19/35/12/630193512.db2.gz	HBADVEGKIATLII-UHFFFAOYSA-N	0	0	153.185	0.791	10	30		ACEERN
CC[C@H]1OCCC[C@H]1C(=O)NO	307747211	630193531	/nfs/dbraw/zinc/19/35/31/630193531.db2.gz	XXWGXEYRCAKZAI-RNFRBKRXSA-N	0	0	173.212	0.697	10	30		ACEERN
CC[C@@H]1OCCC[C@H]1C(=O)NO	307747212	630194396	/nfs/dbraw/zinc/19/43/96/630194396.db2.gz	XXWGXEYRCAKZAI-RQJHMYQMSA-N	0	0	173.212	0.697	10	30		ACEERN
C=CC[C@H](C)NC(=O)CO	895048427	630194515	/nfs/dbraw/zinc/19/45/15/630194515.db2.gz	ILSXXEVHWHVAPT-LURJTMIESA-N	0	0	143.186	0.060	10	30		ACEERN
C#CCCNC(=O)c1cscn1	70246759	630194584	/nfs/dbraw/zinc/19/45/84/630194584.db2.gz	RNPDMNPPWLWCKZ-UHFFFAOYSA-N	0	0	180.232	0.896	10	30		ACEERN
C=CC[C@@H](C)NC(=O)CO	895048428	630195145	/nfs/dbraw/zinc/19/51/45/630195145.db2.gz	ILSXXEVHWHVAPT-ZCFIWIBFSA-N	0	0	143.186	0.060	10	30		ACEERN
CC[C@H]1OCCC[C@@H]1C(=O)NO	307747210	630195515	/nfs/dbraw/zinc/19/55/15/630195515.db2.gz	XXWGXEYRCAKZAI-NKWVEPMBSA-N	0	0	173.212	0.697	10	30		ACEERN
C#CCNC(=O)Cc1cccnc1	54293227	630195785	/nfs/dbraw/zinc/19/57/85/630195785.db2.gz	HSTXRDACAXIVIV-UHFFFAOYSA-N	0	0	174.203	0.374	10	30		ACEERN
C=C=CC(=O)N=c1sccn1C	307928055	630195820	/nfs/dbraw/zinc/19/58/20/630195820.db2.gz	AEGIRWVPHBPJII-UHFFFAOYSA-N	0	0	180.232	0.537	10	30		ACEERN
C#CCCN1CCCCS1(=O)=O	162657483	630198567	/nfs/dbraw/zinc/19/85/67/630198567.db2.gz	DSSFUWQOHBQZHE-UHFFFAOYSA-N	0	0	187.264	0.435	10	30		ACEERN
C#CCN(C)Cc1nccn1C	59382825	630199260	/nfs/dbraw/zinc/19/92/60/630199260.db2.gz	UKVSTUJVPXGRRT-UHFFFAOYSA-N	0	0	163.224	0.485	10	30		ACEERN
C#CCCNC(=O)[C@H]1CO[C@H](C)C1	162360744	630199993	/nfs/dbraw/zinc/19/99/93/630199993.db2.gz	RBYYOJHQJUCATB-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCSC	165300516	630201372	/nfs/dbraw/zinc/20/13/72/630201372.db2.gz	KEPVFQOMZZDPBJ-SSDOTTSWSA-N	0	0	171.265	0.877	10	30		ACEERN
CC#CC(=O)N1CC[C@@H](CCO)C1	232596163	630204214	/nfs/dbraw/zinc/20/42/14/630204214.db2.gz	SWQVEINXXIVNGF-VIFPVBQESA-N	0	0	181.235	0.241	10	30		ACEERN
C#CCCCOC(=O)c1ccnn1C	727038872	630207550	/nfs/dbraw/zinc/20/75/50/630207550.db2.gz	CIFPTLVLXSJGFP-UHFFFAOYSA-N	0	0	192.218	0.990	10	30		ACEERN
C=CC[C@H](C(=O)OC)N1CCOCC1	19928600	630213985	/nfs/dbraw/zinc/21/39/85/630213985.db2.gz	YILZRRMATIBBMX-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C(=NN1CCOCC1)c1ccoc1	308336886	630216674	/nfs/dbraw/zinc/21/66/74/630216674.db2.gz	OKIJANZCMCOQJV-UHFFFAOYSA-N	0	0	180.207	0.946	10	30		ACEERN
C#CC1(F)CN(C[C@H](C)COC)C1	895615596	630218091	/nfs/dbraw/zinc/21/80/91/630218091.db2.gz	IKDUWOWBUYTEMA-VIFPVBQESA-N	0	0	185.242	0.926	10	30		ACEERN
C#CC1(F)CN(Cc2cn[nH]c2)C1	895616070	630218478	/nfs/dbraw/zinc/21/84/78/630218478.db2.gz	QBHUHAROANKAFT-UHFFFAOYSA-N	0	0	179.198	0.567	10	30		ACEERN
C#CC1(F)CN(Cc2nc(C)c[nH]2)C1	895617063	630218571	/nfs/dbraw/zinc/21/85/71/630218571.db2.gz	VZMPZXGLYWMGHH-UHFFFAOYSA-N	0	0	193.225	0.875	10	30		ACEERN
C#CC1(F)CN(Cc2ccn(C)n2)C1	895615559	630218641	/nfs/dbraw/zinc/21/86/41/630218641.db2.gz	GZDIVLNIKHTDDP-UHFFFAOYSA-N	0	0	193.225	0.577	10	30		ACEERN
C#CC1(F)CN(Cc2cnn(C)c2)C1	895616260	630218955	/nfs/dbraw/zinc/21/89/55/630218955.db2.gz	TXFCDMLOAFICIU-UHFFFAOYSA-N	0	0	193.225	0.577	10	30		ACEERN
C#CC1(F)CN(C[C@@H](C)COC)C1	895615595	630218964	/nfs/dbraw/zinc/21/89/64/630218964.db2.gz	IKDUWOWBUYTEMA-SECBINFHSA-N	0	0	185.242	0.926	10	30		ACEERN
C#CC1(F)CN(Cc2cocn2)C1	895615397	630218937	/nfs/dbraw/zinc/21/89/37/630218937.db2.gz	CXDRTSVXWKQMNY-UHFFFAOYSA-N	0	0	180.182	0.832	10	30		ACEERN
C#CC1(F)CN(Cc2nccn2C)C1	895616036	630219223	/nfs/dbraw/zinc/21/92/23/630219223.db2.gz	OGSHCSJLKFGSLD-UHFFFAOYSA-N	0	0	193.225	0.577	10	30		ACEERN
C#CC1(F)CN(Cc2ccnn2C)C1	895615364	630219275	/nfs/dbraw/zinc/21/92/75/630219275.db2.gz	CDULVWWEHDZYSI-UHFFFAOYSA-N	0	0	193.225	0.577	10	30		ACEERN
C#CC1(F)CN(Cc2csnn2)C1	895616294	630219418	/nfs/dbraw/zinc/21/94/18/630219418.db2.gz	UUWUDNGXHJVTIS-UHFFFAOYSA-N	0	0	197.238	0.695	10	30		ACEERN
C#CC1(F)CN(Cc2ccon2)C1	895615666	630219542	/nfs/dbraw/zinc/21/95/42/630219542.db2.gz	JSDBTLOKSCSKKQ-UHFFFAOYSA-N	0	0	180.182	0.832	10	30		ACEERN
C#CC1(F)CN(Cc2cncnc2)C1	895615261	630220294	/nfs/dbraw/zinc/22/02/94/630220294.db2.gz	AURISYMVXXGFRR-UHFFFAOYSA-N	0	0	191.209	0.634	10	30		ACEERN
C=C(C)COC(=O)[C@H]1C[C@H]1C(=O)OC	727574201	630220265	/nfs/dbraw/zinc/22/02/65/630220265.db2.gz	IBDLFJSVWUKINU-SFYZADRCSA-N	0	0	198.218	0.915	10	30		ACEERN
C#CC1(F)CN(Cc2c[nH]nc2C)C1	895615799	630220323	/nfs/dbraw/zinc/22/03/23/630220323.db2.gz	KVKRPEIZKJTVSX-UHFFFAOYSA-N	0	0	193.225	0.875	10	30		ACEERN
C#CC1(F)CN(CC2=CCCOC2)C1	895615986	630220500	/nfs/dbraw/zinc/22/05/00/630220500.db2.gz	MSXSGCIMWJDESF-UHFFFAOYSA-N	0	0	195.237	0.990	10	30		ACEERN
C#CC1(F)CN(Cc2n[nH]cc2C)C1	895615435	630220518	/nfs/dbraw/zinc/22/05/18/630220518.db2.gz	DRXXCHLSFXKXJO-UHFFFAOYSA-N	0	0	193.225	0.875	10	30		ACEERN
C#CC1(F)CN(Cc2cc[nH]n2)C1	895616292	630220594	/nfs/dbraw/zinc/22/05/94/630220594.db2.gz	UQPMGJWNEWIDQE-UHFFFAOYSA-N	0	0	179.198	0.567	10	30		ACEERN
C#CC1(F)CN(Cc2cncn2C)C1	895615376	630220614	/nfs/dbraw/zinc/22/06/14/630220614.db2.gz	CFRLNFKJFWOYPX-UHFFFAOYSA-N	0	0	193.225	0.577	10	30		ACEERN
CN(C)C=Nc1n[nH]cc1C#N	252679288	524042117	/nfs/dbraw/zinc/04/21/17/524042117.db2.gz	KHSMXXWEJUQZOF-UHFFFAOYSA-N	0	0	163.184	0.503	10	30		ACEERN
CC#CC(=O)N[C@H](C)C(C)(C)OC	928602977	630232304	/nfs/dbraw/zinc/23/23/04/630232304.db2.gz	LCOFBCOCKBWBSK-MRVPVSSYSA-N	0	0	183.251	0.939	10	30		ACEERN
CC#CC(=O)N[C@@H](C)C(C)(C)OC	928602978	630232383	/nfs/dbraw/zinc/23/23/83/630232383.db2.gz	LCOFBCOCKBWBSK-QMMMGPOBSA-N	0	0	183.251	0.939	10	30		ACEERN
C#CCN(C(=O)C1CC(=O)C1)C(C)C	928626409	630234815	/nfs/dbraw/zinc/23/48/15/630234815.db2.gz	CGFYJTHAIUQZHW-UHFFFAOYSA-N	0	0	193.246	0.836	10	30		ACEERN
C=CCOC(=O)C1COC1	306152635	630242437	/nfs/dbraw/zinc/24/24/37/630242437.db2.gz	BFBTXSNWHKOTPD-UHFFFAOYSA-N	0	0	142.154	0.362	10	30		ACEERN
C#CCN(C)C(=O)[C@H](C)SC	307755781	630242536	/nfs/dbraw/zinc/24/25/36/630242536.db2.gz	FMLQWVDJIMAJHP-ZETCQYMHSA-N	0	0	171.265	0.830	10	30		ACEERN
C#CCN1CC[C@](F)(CO)C1	306191676	630242608	/nfs/dbraw/zinc/24/26/08/630242608.db2.gz	HZKQKNDEYNQXHJ-MRVPVSSYSA-N	0	0	157.188	0.026	10	30		ACEERN
C#Cc1ccnn1C[C@H]1CCOC1	306188365	630242810	/nfs/dbraw/zinc/24/28/10/630242810.db2.gz	AYMZRFNXHYEUGE-SECBINFHSA-N	0	0	176.219	0.901	10	30		ACEERN
CC#CC(=O)Nc1nnc(C)n1C	306187348	630243003	/nfs/dbraw/zinc/24/30/03/630243003.db2.gz	CAIXBJRBMUCVSL-UHFFFAOYSA-N	0	0	178.195	0.085	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C)[C@@H](OC)C1	306156557	630243730	/nfs/dbraw/zinc/24/37/30/630243730.db2.gz	DKHOKVQDUPSNLQ-BDAKNGLRSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCOC(=O)C1CCC(=O)CC1	306166808	630243810	/nfs/dbraw/zinc/24/38/10/630243810.db2.gz	IWNYGZPJJPSHGB-UHFFFAOYSA-N	0	0	180.203	0.922	10	30		ACEERN
C#CC(=O)NCCc1cnc(C)s1	306191266	630243843	/nfs/dbraw/zinc/24/38/43/630243843.db2.gz	FZCXRTXAULIKBB-UHFFFAOYSA-N	0	0	194.259	0.743	10	30		ACEERN
C#CCN1CCC[C@H]1c1nncn1C	306163072	630243865	/nfs/dbraw/zinc/24/38/65/630243865.db2.gz	GJLWLAHKCXDQMX-VIFPVBQESA-N	0	0	190.250	0.585	10	30		ACEERN
C=CCNC(=O)c1cccc[n+]1[O-]	306165095	630243870	/nfs/dbraw/zinc/24/38/70/630243870.db2.gz	IASFKFUQZFIGSY-UHFFFAOYSA-N	0	0	178.191	0.236	10	30		ACEERN
C#CC(=O)N1C[C@@H]2CC[C@H](C1)O2	306265393	630244038	/nfs/dbraw/zinc/24/40/38/630244038.db2.gz	BIUQVGYMBKVAGV-OCAPTIKFSA-N	0	0	165.192	0.009	10	30		ACEERN
C#CCCNC(=O)NCCC#C	143339496	630244403	/nfs/dbraw/zinc/24/44/03/630244403.db2.gz	ZKJJCUQWHVWOOG-UHFFFAOYSA-N	0	0	164.208	0.332	10	30		ACEERN
C#CCONC(=O)C1=CCCCO1	306156070	630244409	/nfs/dbraw/zinc/24/44/09/630244409.db2.gz	CCWZYHYRPWLUBA-UHFFFAOYSA-N	0	0	181.191	0.362	10	30		ACEERN
C=C(Cl)CN1C[C@@H](O)C[C@@H](O)C1	306152796	630244441	/nfs/dbraw/zinc/24/44/41/630244441.db2.gz	IMSNARAQPSFDLR-OCAPTIKFSA-N	0	0	191.658	0.166	10	30		ACEERN
C#CCNC(=O)NCc1cscn1	306192646	630244477	/nfs/dbraw/zinc/24/44/77/630244477.db2.gz	ACGARZJSPLJWRD-UHFFFAOYSA-N	0	0	195.247	0.576	10	30		ACEERN
C#CC(=O)N1CC[C@H](C)[C@H](OC)C1	306156559	630244527	/nfs/dbraw/zinc/24/45/27/630244527.db2.gz	DKHOKVQDUPSNLQ-DTWKUNHWSA-N	0	0	181.235	0.503	10	30		ACEERN
C=CCN(C)C(=S)NCC	306171827	630244552	/nfs/dbraw/zinc/24/45/52/630244552.db2.gz	ARNIMIHHZPUEHG-UHFFFAOYSA-N	0	0	158.270	0.999	10	30		ACEERN
C#CCCN1CC(F)(F)C[C@@H]1CO	306152629	630244648	/nfs/dbraw/zinc/24/46/48/630244648.db2.gz	BFAARXANRVMDLK-MRVPVSSYSA-N	0	0	189.205	0.712	10	30		ACEERN
CC#CC(=O)NCCc1ccco1	306421419	630246476	/nfs/dbraw/zinc/24/64/76/630246476.db2.gz	HBXJRSDIIKARFI-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
C#C[C@@H](C)OC(=O)CC1OCCO1	306361179	630246606	/nfs/dbraw/zinc/24/66/06/630246606.db2.gz	OKTRDLTZAOVWAW-SSDOTTSWSA-N	0	0	184.191	0.314	10	30		ACEERN
C#CCN1CCn2nc(C)nc2C1	307713624	630247665	/nfs/dbraw/zinc/24/76/65/630247665.db2.gz	CCISRNKHWYTRDZ-UHFFFAOYSA-N	0	0	176.223	0.035	10	30		ACEERN
C#CCNC(=S)N(C)OCC	307727116	630248680	/nfs/dbraw/zinc/24/86/80/630248680.db2.gz	DYHZXITUQJCXAT-UHFFFAOYSA-N	0	0	172.253	0.377	10	30		ACEERN
C=C(Cl)COC(=O)CC(N)=O	307896865	630249125	/nfs/dbraw/zinc/24/91/25/630249125.db2.gz	JLUZFSGRUREYCW-UHFFFAOYSA-N	0	0	177.587	0.158	10	30		ACEERN
C#CCNC(=O)[C@H](C)COC	307734790	630249228	/nfs/dbraw/zinc/24/92/28/630249228.db2.gz	WFBJEEGBOQFFSI-SSDOTTSWSA-N	0	0	155.197	0.018	10	30		ACEERN
C#CCN[C@@H](C)c1nnc(C)o1	307510220	630249501	/nfs/dbraw/zinc/24/95/01/630249501.db2.gz	BMLJXCKYKKFQLJ-LURJTMIESA-N	0	0	165.196	0.662	10	30		ACEERN
CC#CC(=O)N(C)Cc1cc[nH]n1	307419842	630249813	/nfs/dbraw/zinc/24/98/13/630249813.db2.gz	LZJJIXIMRYQZTK-UHFFFAOYSA-N	0	0	177.207	0.391	10	30		ACEERN
C=CCNC(=O)[C@@H]1CSC(=O)N1	307748586	630249822	/nfs/dbraw/zinc/24/98/22/630249822.db2.gz	CGOJXAXXYIRZIV-YFKPBYRVSA-N	0	0	186.236	0.114	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CCOC[C@H](C)C1	307449781	630249954	/nfs/dbraw/zinc/24/99/54/630249954.db2.gz	MZLGMOLJZUGLJA-BDAKNGLRSA-N	0	0	199.250	0.594	10	30		ACEERN
CC#CC(=O)N(C)CCOC	307726117	630249957	/nfs/dbraw/zinc/24/99/57/630249957.db2.gz	CUFRVSQPVDSPIV-UHFFFAOYSA-N	0	0	155.197	0.115	10	30		ACEERN
C=CC[C@H](NC)C(=O)OC	34353537	630249976	/nfs/dbraw/zinc/24/99/76/630249976.db2.gz	BXMZAZUGUHOBBT-LURJTMIESA-N	0	0	143.186	0.324	10	30		ACEERN
C#CCN[C@@H](C)c1ncn(C)n1	307716558	630249986	/nfs/dbraw/zinc/24/99/86/630249986.db2.gz	HYIVJVZHRSRQCO-ZETCQYMHSA-N	0	0	164.212	0.099	10	30		ACEERN
C#CCCNc1cncc2ncnn12	307412406	630250024	/nfs/dbraw/zinc/25/00/24/630250024.db2.gz	RFKYZPIDGLGELS-UHFFFAOYSA-N	0	0	187.206	0.560	10	30		ACEERN
CC#CCOC(=O)[C@@H]1CCC[C@H]1O	307683996	630250096	/nfs/dbraw/zinc/25/00/96/630250096.db2.gz	VGEJJKZDZXMXHE-RKDXNWHRSA-N	0	0	182.219	0.714	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CCOC[C@H](C)C1	307449786	630250225	/nfs/dbraw/zinc/25/02/25/630250225.db2.gz	MZLGMOLJZUGLJA-RKDXNWHRSA-N	0	0	199.250	0.594	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C)[C@H](F)C1	307740273	630251223	/nfs/dbraw/zinc/25/12/23/630251223.db2.gz	HFRZXPGPPUHPRL-HTQZYQBOSA-N	0	0	169.199	0.826	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)NC	897339436	630254646	/nfs/dbraw/zinc/25/46/46/630254646.db2.gz	CKGWVVALFCAFBW-RQJHMYQMSA-N	0	0	155.197	0.324	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@@H]1COC[C@@H]1C	928913511	630273119	/nfs/dbraw/zinc/27/31/19/630273119.db2.gz	FXKLUNHZHQNJPI-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COC[C@@H]1NC(=O)[C@H](C)CC#N	928913508	630273077	/nfs/dbraw/zinc/27/30/77/630273077.db2.gz	FXKLUNHZHQNJPI-HLTSFMKQSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@H](CC#N)C(=O)N[C@H]1COC[C@@H]1C	928913518	630273211	/nfs/dbraw/zinc/27/32/11/630273211.db2.gz	FXKLUNHZHQNJPI-VGMNWLOBSA-N	0	0	196.250	0.687	10	30		ACEERN
C[C@@H]1COC[C@H]1NC(=O)[C@H](C)CC#N	928913515	630273220	/nfs/dbraw/zinc/27/32/20/630273220.db2.gz	FXKLUNHZHQNJPI-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
C#CCN(CC#C)CC(=O)NC(C)C	752076373	630287083	/nfs/dbraw/zinc/28/70/83/630287083.db2.gz	ACMCVBMCEDGXDR-UHFFFAOYSA-N	0	0	192.262	0.079	10	30		ACEERN
N#CC1(CC(=O)N2CCOCN2)CC1	928947424	630288138	/nfs/dbraw/zinc/28/81/38/630288138.db2.gz	XNOOJRFIKVAQBO-UHFFFAOYSA-N	0	0	195.222	0.001	10	30		ACEERN
C=CCN1CC(=O)N(CC)C1=O	86138970	630289259	/nfs/dbraw/zinc/28/92/59/630289259.db2.gz	OPWHINGRQXSQMW-UHFFFAOYSA-N	0	0	168.196	0.457	10	30		ACEERN
C[C@@H]1CCC(N=NC2=NCC(=O)N2)C1	863177350	630347711	/nfs/dbraw/zinc/34/77/11/630347711.db2.gz	NFMKUPMALNUGAZ-ZCFIWIBFSA-N	0	0	194.238	0.238	10	30		ACEERN
C[C@@H]1C[C@H]1C=Nn1ccc(=O)[nH]c1=O	863185638	630347823	/nfs/dbraw/zinc/34/78/23/630347823.db2.gz	XYRHIVJVFGGZJQ-RQJHMYQMSA-N	0	0	193.206	0.439	10	30		ACEERN
C[C@@H]1COC(=O)C1=Nn1cccn1	863163779	630347852	/nfs/dbraw/zinc/34/78/52/630347852.db2.gz	OXEAGLGBLGSLAK-ZCFIWIBFSA-N	0	0	179.179	0.280	10	30		ACEERN
c1cnn(N=C2COCCOC2)c1	863163978	630348055	/nfs/dbraw/zinc/34/80/55/630348055.db2.gz	VKGMFCOLODLWKF-UHFFFAOYSA-N	0	0	181.195	0.134	10	30		ACEERN
C[C@H]1COC(=O)C1=Nn1cccn1	863163778	630348264	/nfs/dbraw/zinc/34/82/64/630348264.db2.gz	OXEAGLGBLGSLAK-LURJTMIESA-N	0	0	179.179	0.280	10	30		ACEERN
C[C@H]1CCC(N=NC2=NCC(=O)N2)C1	863177348	630348404	/nfs/dbraw/zinc/34/84/04/630348404.db2.gz	NFMKUPMALNUGAZ-LURJTMIESA-N	0	0	194.238	0.238	10	30		ACEERN
CCn1ncnc1C=Nn1cccn1	863163979	630348617	/nfs/dbraw/zinc/34/86/17/630348617.db2.gz	VKMHQKIISYNPII-UHFFFAOYSA-N	0	0	190.210	0.377	10	30		ACEERN
C#CCN1C(=O)[C@H](C)N(CCC)C1=O	925272741	630359676	/nfs/dbraw/zinc/35/96/76/630359676.db2.gz	AESJZNAKFSTSLX-QMMMGPOBSA-N	0	0	194.234	0.682	10	30		ACEERN
C#CCN1C(=O)[C@@H](C)N(CCC)C1=O	925272738	630359884	/nfs/dbraw/zinc/35/98/84/630359884.db2.gz	AESJZNAKFSTSLX-MRVPVSSYSA-N	0	0	194.234	0.682	10	30		ACEERN
CCCNC(=O)[C@]1(C#N)CCCOC1	864439807	630384585	/nfs/dbraw/zinc/38/45/85/630384585.db2.gz	FWXQAFZNURSBSR-JTQLQIEISA-N	0	0	196.250	0.833	10	30		ACEERN
CCCNC(=O)[C@@]1(C#N)CCCOC1	864439810	630384699	/nfs/dbraw/zinc/38/46/99/630384699.db2.gz	FWXQAFZNURSBSR-SNVBAGLBSA-N	0	0	196.250	0.833	10	30		ACEERN
C#CCCOC(=O)CNC(=O)CCC	729890454	630386702	/nfs/dbraw/zinc/38/67/02/630386702.db2.gz	WZJJKMWRYUGWJO-UHFFFAOYSA-N	0	0	197.234	0.469	10	30		ACEERN
C#CC1(O)CN(Cc2ccoc2)C1	898143851	630396397	/nfs/dbraw/zinc/39/63/97/630396397.db2.gz	KSMKQLOEJVMJEE-UHFFFAOYSA-N	0	0	177.203	0.460	10	30		ACEERN
C#CC1(O)CN(CC2(F)CC2)C1	898144070	630396898	/nfs/dbraw/zinc/39/68/98/630396898.db2.gz	ASQUKBTUEZBOIV-UHFFFAOYSA-N	0	0	169.199	0.168	10	30		ACEERN
C#CC1(O)CN(CCC[C@H]2CCO2)C1	898144210	630396964	/nfs/dbraw/zinc/39/69/64/630396964.db2.gz	FVDPQWXRUHMUQI-JTQLQIEISA-N	0	0	195.262	0.235	10	30		ACEERN
C#CC1(O)CN(CCC[C@@H]2CCO2)C1	898144211	630397547	/nfs/dbraw/zinc/39/75/47/630397547.db2.gz	FVDPQWXRUHMUQI-SNVBAGLBSA-N	0	0	195.262	0.235	10	30		ACEERN
C#CC1(O)CN(Cc2cc(C)co2)C1	898147257	630398736	/nfs/dbraw/zinc/39/87/36/630398736.db2.gz	NMVMAMAIQPQVRO-UHFFFAOYSA-N	0	0	191.230	0.768	10	30		ACEERN
C#CCCNC(=O)CCCOC	82699205	630454479	/nfs/dbraw/zinc/45/44/79/630454479.db2.gz	MZVFVQLZUPQKAR-UHFFFAOYSA-N	0	0	169.224	0.553	10	30		ACEERN
C#CCNc1cc(OCC)ncn1	85485756	630455700	/nfs/dbraw/zinc/45/57/00/630455700.db2.gz	BKSOUTGBJKBCGZ-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#CCCNC(=O)N(C)CC	85970957	630455736	/nfs/dbraw/zinc/45/57/36/630455736.db2.gz	NXBDBOKEHSLJQO-UHFFFAOYSA-N	0	0	154.213	0.671	10	30		ACEERN
C#CCCNc1cc(OC)ncn1	85485116	630456052	/nfs/dbraw/zinc/45/60/52/630456052.db2.gz	NFOXZYXYYMIJRJ-UHFFFAOYSA-N	0	0	177.207	0.920	10	30		ACEERN
C#CCCNc1ccc(C(N)=O)nn1	85838310	630456377	/nfs/dbraw/zinc/45/63/77/630456377.db2.gz	CVLDNGPEHWGQDQ-UHFFFAOYSA-N	0	0	190.206	0.011	10	30		ACEERN
C#CCN1CCN(C)C(=O)C1(C)C	87289334	630481936	/nfs/dbraw/zinc/48/19/36/630481936.db2.gz	ARSOMIYDFBBDIM-UHFFFAOYSA-N	0	0	180.251	0.172	10	30		ACEERN
C#CCCNC(=O)[C@]1(C)CCCO1	87231261	630481954	/nfs/dbraw/zinc/48/19/54/630481954.db2.gz	YRTLVFHNRNYBBV-JTQLQIEISA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCNC(=O)[C@]1(C)CCCO1	87231257	630482029	/nfs/dbraw/zinc/48/20/29/630482029.db2.gz	DGXDLLBWZHPEQE-VIFPVBQESA-N	0	0	167.208	0.305	10	30		ACEERN
C#CC(=O)NC[C@@H](CC)CCO	87372004	630482034	/nfs/dbraw/zinc/48/20/34/630482034.db2.gz	CEOOZMBJRXIJGO-QMMMGPOBSA-N	0	0	169.224	0.144	10	30		ACEERN
C#CCCNC(=O)[C@@]1(C)CCCO1	87231260	630482061	/nfs/dbraw/zinc/48/20/61/630482061.db2.gz	YRTLVFHNRNYBBV-SNVBAGLBSA-N	0	0	181.235	0.695	10	30		ACEERN
C#CCCNC(=O)N[C@@H]1CCOC1	87314333	630482107	/nfs/dbraw/zinc/48/21/07/630482107.db2.gz	SILUKTLCHGEWPG-MRVPVSSYSA-N	0	0	182.223	0.098	10	30		ACEERN
C#CCNC(=O)[C@@]1(C)CCCO1	87231256	630482124	/nfs/dbraw/zinc/48/21/24/630482124.db2.gz	DGXDLLBWZHPEQE-SECBINFHSA-N	0	0	167.208	0.305	10	30		ACEERN
C#CCCNC(=O)C[C@@H](C)COC	87263075	630482127	/nfs/dbraw/zinc/48/21/27/630482127.db2.gz	LEVFEGPGRPKIKA-SECBINFHSA-N	0	0	183.251	0.799	10	30		ACEERN
C=C1CN(C(=O)[C@H](OC)C2CC2)C1	898700860	630507010	/nfs/dbraw/zinc/50/70/10/630507010.db2.gz	FHDPCCRFXQBEOB-SECBINFHSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CO[C@@H](C)C2)C1	898700554	630506808	/nfs/dbraw/zinc/50/68/08/630506808.db2.gz	HYDUQZGCNGHOBD-DTWKUNHWSA-N	0	0	181.235	0.810	10	30		ACEERN
C=CCOC(=O)[C@H]1OCCO[C@H]1C	923805890	630506971	/nfs/dbraw/zinc/50/69/71/630506971.db2.gz	DJHCHCZGCIDCOV-YUMQZZPRSA-N	0	0	186.207	0.520	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CO[C@H](C)C2)C1	898700553	630507265	/nfs/dbraw/zinc/50/72/65/630507265.db2.gz	HYDUQZGCNGHOBD-BDAKNGLRSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)C=NOC)C1	898700893	630507527	/nfs/dbraw/zinc/50/75/27/630507527.db2.gz	GFSZSTBOPIZJCT-UHFFFAOYSA-N	0	0	154.169	0.017	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCC(=O)N2C)C1	898700539	630507579	/nfs/dbraw/zinc/50/75/79/630507579.db2.gz	HNXJLQZPDHAZHA-QMMMGPOBSA-N	0	0	194.234	0.006	10	30		ACEERN
C#CCCOC(=O)[C@H]1OCCO[C@H]1C	923805152	630507672	/nfs/dbraw/zinc/50/76/72/630507672.db2.gz	XNNALESLCVCOLJ-IUCAKERBSA-N	0	0	198.218	0.357	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CO[C@H](C)C2)C1	898700558	630507722	/nfs/dbraw/zinc/50/77/22/630507722.db2.gz	HYDUQZGCNGHOBD-RKDXNWHRSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)C2(OC)CCC2)C1	898700366	630507741	/nfs/dbraw/zinc/50/77/41/630507741.db2.gz	GOZBNAJYTZKFSF-UHFFFAOYSA-N	0	0	181.235	0.954	10	30		ACEERN
CC#CCOC(=O)[C@@H]1OCCO[C@@H]1C	923806118	630507758	/nfs/dbraw/zinc/50/77/58/630507758.db2.gz	GYELXMSTPNGNJQ-RKDXNWHRSA-N	0	0	198.218	0.357	10	30		ACEERN
C=C1CN(C(=O)[C@]2(C)CCOC2)C1	898700410	630507763	/nfs/dbraw/zinc/50/77/63/630507763.db2.gz	GXFITXCUIQQMOY-SNVBAGLBSA-N	0	0	181.235	0.811	10	30		ACEERN
C=C1CN(C(=O)[C@@H](OC)C2CC2)C1	898700861	630507788	/nfs/dbraw/zinc/50/77/88/630507788.db2.gz	FHDPCCRFXQBEOB-VIFPVBQESA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)c2ccnn2CC)C1	898700253	630507767	/nfs/dbraw/zinc/50/77/67/630507767.db2.gz	AYBVKCXHKGLJPX-UHFFFAOYSA-N	0	0	191.234	0.915	10	30		ACEERN
C=C1CN(C(=O)[C@@]2(C)CCOC2)C1	898700409	630507859	/nfs/dbraw/zinc/50/78/59/630507859.db2.gz	GXFITXCUIQQMOY-JTQLQIEISA-N	0	0	181.235	0.811	10	30		ACEERN
C=C1CN(C(=O)c2cnnc(C)c2)C1	898700787	630507954	/nfs/dbraw/zinc/50/79/54/630507954.db2.gz	LEKWGEJVHJYPQM-UHFFFAOYSA-N	0	0	189.218	0.797	10	30		ACEERN
C=C1CN(C(=O)CC2OCCCO2)C1	898700254	630507966	/nfs/dbraw/zinc/50/79/66/630507966.db2.gz	AZWULAWCWXMHHH-UHFFFAOYSA-N	0	0	197.234	0.538	10	30		ACEERN
C[C@H](C#N)OC(=O)[C@@H]1OCCO[C@@H]1C	923806123	630508054	/nfs/dbraw/zinc/50/80/54/630508054.db2.gz	HEQNWAALUSRXJL-BWZBUEFSSA-N	0	0	199.206	0.246	10	30		ACEERN
C=C1CN(C(=O)c2cncn2C)C1	898700843	630508130	/nfs/dbraw/zinc/50/81/30/630508130.db2.gz	DYXSVSYUJBYBRL-UHFFFAOYSA-N	0	0	177.207	0.432	10	30		ACEERN
C=C1CN(C(=O)Cc2ccn(C)n2)C1	898700301	630508143	/nfs/dbraw/zinc/50/81/43/630508143.db2.gz	DQKXVVHXOFYKCG-UHFFFAOYSA-N	0	0	191.234	0.361	10	30		ACEERN
C[C@@H](C#N)OC(=O)[C@@H]1OCCO[C@@H]1C	923806124	630508420	/nfs/dbraw/zinc/50/84/20/630508420.db2.gz	HEQNWAALUSRXJL-XLPZGREQSA-N	0	0	199.206	0.246	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CO[C@@H](C)C2)C1	898700556	630508445	/nfs/dbraw/zinc/50/84/45/630508445.db2.gz	HYDUQZGCNGHOBD-IUCAKERBSA-N	0	0	181.235	0.810	10	30		ACEERN
C=C1CN(C(=O)[C@@]2(C)CCCO2)C1	898698921	630555854	/nfs/dbraw/zinc/55/58/54/630555854.db2.gz	UATUAIOPQNTJRP-SNVBAGLBSA-N	0	0	181.235	0.954	10	30		ACEERN
C=C1CN(C(=O)Cc2cncnc2)C1	898701779	630555948	/nfs/dbraw/zinc/55/59/48/630555948.db2.gz	XFELUIMYVBMFFG-UHFFFAOYSA-N	0	0	189.218	0.418	10	30		ACEERN
C=C1CN(C(=O)[C@]2(C)CCCO2)C1	898698920	630556984	/nfs/dbraw/zinc/55/69/84/630556984.db2.gz	UATUAIOPQNTJRP-JTQLQIEISA-N	0	0	181.235	0.954	10	30		ACEERN
C=C1CN(C(=O)c2nccc(C)n2)C1	898701785	630557002	/nfs/dbraw/zinc/55/70/02/630557002.db2.gz	XMSBUUKYORAZIO-UHFFFAOYSA-N	0	0	189.218	0.797	10	30		ACEERN
CC#CCNC(=O)[C@H](O)/C=C/C	901258710	630746132	/nfs/dbraw/zinc/74/61/32/630746132.db2.gz	MPSPWUGRLDYWSK-YZCDNWJKSA-N	0	0	167.208	0.063	10	30		ACEERN
C1CN(N=C2CCO[C@@]23CCOC3)C1	901271736	630746361	/nfs/dbraw/zinc/74/63/61/630746361.db2.gz	PXJWRTCMSRWKOK-SNVBAGLBSA-N	0	0	196.250	0.628	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)/C=C/C	901258707	630746400	/nfs/dbraw/zinc/74/64/00/630746400.db2.gz	MPSPWUGRLDYWSK-JQTRYQTASA-N	0	0	167.208	0.063	10	30		ACEERN
CC(=NN1CCC1)c1ccnnc1	901269155	630746433	/nfs/dbraw/zinc/74/64/33/630746433.db2.gz	FXXOOJPZVCYDJD-UHFFFAOYSA-N	0	0	176.223	0.906	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)/C=C/CCC	901258484	630746440	/nfs/dbraw/zinc/74/64/40/630746440.db2.gz	LAXNBAWUDINRAK-JARNTUPDSA-N	0	0	195.262	0.843	10	30		ACEERN
C1CN(N=C2CCO[C@]23CCOC3)C1	901271733	630746477	/nfs/dbraw/zinc/74/64/77/630746477.db2.gz	PXJWRTCMSRWKOK-JTQLQIEISA-N	0	0	196.250	0.628	10	30		ACEERN
CC#CCNC(=O)[C@H](O)/C=C\C	901258708	630746494	/nfs/dbraw/zinc/74/64/94/630746494.db2.gz	MPSPWUGRLDYWSK-RZAAKKIOSA-N	0	0	167.208	0.063	10	30		ACEERN
CC#CCNC(=O)CCF	901262688	630746551	/nfs/dbraw/zinc/74/65/51/630746551.db2.gz	YLPISZRVLVWSHG-UHFFFAOYSA-N	0	0	143.161	0.486	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)/C=C\CCC	901258481	630746526	/nfs/dbraw/zinc/74/65/26/630746526.db2.gz	LAXNBAWUDINRAK-DMEOUFDRSA-N	0	0	195.262	0.843	10	30		ACEERN
CC#CCNC(=O)[C@H](O)/C=C/CCC	901258485	630746597	/nfs/dbraw/zinc/74/65/97/630746597.db2.gz	LAXNBAWUDINRAK-QROSGCPLSA-N	0	0	195.262	0.843	10	30		ACEERN
C=CCCn1cc(C=NNCC)nn1	901283114	630746704	/nfs/dbraw/zinc/74/67/04/630746704.db2.gz	XATZIYSBXJBDRL-UHFFFAOYSA-N	0	0	193.254	0.798	10	30		ACEERN
CC#CCNC(=O)[C@@H](O)/C=C\C	901258706	630746711	/nfs/dbraw/zinc/74/67/11/630746711.db2.gz	MPSPWUGRLDYWSK-HORMHSFOSA-N	0	0	167.208	0.063	10	30		ACEERN
CC#CCNC(=O)[C@H](O)/C=C\CCC	901258482	630746765	/nfs/dbraw/zinc/74/67/65/630746765.db2.gz	LAXNBAWUDINRAK-GQYWMQPJSA-N	0	0	195.262	0.843	10	30		ACEERN
Cn1ccc(C(=O)NCCC#N)n1	231899038	630747636	/nfs/dbraw/zinc/74/76/36/630747636.db2.gz	IDGGAWVUSBHBQP-UHFFFAOYSA-N	0	0	178.195	0.064	10	30		ACEERN
C#CCN(C)c1nc(C)cc(C#N)n1	231904397	630747809	/nfs/dbraw/zinc/74/78/09/630747809.db2.gz	LOPQMUSAORQPSB-UHFFFAOYSA-N	0	0	186.218	0.726	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCCC[C@@H]1CO	232627680	630748743	/nfs/dbraw/zinc/74/87/43/630748743.db2.gz	MGCRRMLWMQGPDL-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)N1CC[C@H](CCO)C1	232598199	630748753	/nfs/dbraw/zinc/74/87/53/630748753.db2.gz	SWQVEINXXIVNGF-SECBINFHSA-N	0	0	181.235	0.241	10	30		ACEERN
CC#CC(=O)N1CCC([C@H](C)O)CC1	232587362	630748756	/nfs/dbraw/zinc/74/87/56/630748756.db2.gz	ATSUWVDIMPGQJZ-VIFPVBQESA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H]1CCCO	232590621	630749115	/nfs/dbraw/zinc/74/91/15/630749115.db2.gz	IUTGNMVVYXVOLB-SNVBAGLBSA-N	0	0	195.262	0.773	10	30		ACEERN
CC#CC(=O)NC[C@H](O)C(C)C	232619324	630749198	/nfs/dbraw/zinc/74/91/98/630749198.db2.gz	USKSJQARICDTJG-QMMMGPOBSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CC(=O)NCC1(CCO)CC1	232611219	630749280	/nfs/dbraw/zinc/74/92/80/630749280.db2.gz	AFOFJDFAVSVIFV-UHFFFAOYSA-N	0	0	181.235	0.289	10	30		ACEERN
CC#CC(=O)NC[C@@H]1CCCC[C@@H]1O	232617650	630749373	/nfs/dbraw/zinc/74/93/73/630749373.db2.gz	AOKAPIYABXOGTD-UWVGGRQHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)N[C@H]1CCCC[C@@H]1CO	232634110	630749617	/nfs/dbraw/zinc/74/96/17/630749617.db2.gz	MGCRRMLWMQGPDL-ZJUUUORDSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CCCNCc1ccon1	88053295	630749767	/nfs/dbraw/zinc/74/97/67/630749767.db2.gz	VLAYWCJXFXRSKN-UHFFFAOYSA-N	0	0	150.181	0.788	10	30		ACEERN
CC#CC(=O)NC[C@H]1CCCC[C@H]1O	232619838	630749904	/nfs/dbraw/zinc/74/99/04/630749904.db2.gz	AOKAPIYABXOGTD-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCCC[C@H]1CO	232627938	630749967	/nfs/dbraw/zinc/74/99/67/630749967.db2.gz	MGCRRMLWMQGPDL-VHSXEESVSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)N1CCC([C@@H](C)O)CC1	232587273	630750037	/nfs/dbraw/zinc/75/00/37/630750037.db2.gz	ATSUWVDIMPGQJZ-SECBINFHSA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)N[C@H]1CCCC[C@H]1CO	232634304	630750146	/nfs/dbraw/zinc/75/01/46/630750146.db2.gz	MGCRRMLWMQGPDL-UWVGGRQHSA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)NC[C@@H](O)C(C)C	232617027	630750265	/nfs/dbraw/zinc/75/02/65/630750265.db2.gz	USKSJQARICDTJG-MRVPVSSYSA-N	0	0	169.224	0.143	10	30		ACEERN
CC#CC(=O)NC[C@H](O)C(F)(F)F	232619358	630750391	/nfs/dbraw/zinc/75/03/91/630750391.db2.gz	NHHHVWIXNVZUMX-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)NCC#N	906480681	630752318	/nfs/dbraw/zinc/75/23/18/630752318.db2.gz	YLQUOBIZORVACN-BIIVOSGPSA-N	0	0	182.223	0.297	10	30		ACEERN
CCO[C@@H]1[C@H](C)[C@H]1C(=O)NCC#N	906480682	630751727	/nfs/dbraw/zinc/75/17/27/630751727.db2.gz	YLQUOBIZORVACN-BWZBUEFSSA-N	0	0	182.223	0.297	10	30		ACEERN
N#CCNC(=O)[C@@H]1CCO[C@H]1C1CC1	906480616	630751809	/nfs/dbraw/zinc/75/18/09/630751809.db2.gz	WWLMNRILSYANNM-BDAKNGLRSA-N	0	0	194.234	0.441	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)/C=C\C	907681057	630751847	/nfs/dbraw/zinc/75/18/47/630751847.db2.gz	APEDJTYPDPQZNG-RZAAKKIOSA-N	0	0	167.208	0.015	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CC1COC1	907713673	630751861	/nfs/dbraw/zinc/75/18/61/630751861.db2.gz	FAZDBJTZWQQWSM-VIFPVBQESA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1[C@@H](C)[C@H]1OCC	907682266	630752109	/nfs/dbraw/zinc/75/21/09/630752109.db2.gz	PZACOJVCAMWBNJ-OPRDCNLKSA-N	0	0	195.262	0.749	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1[C@H](C)[C@@H]1OCC	907682262	630752174	/nfs/dbraw/zinc/75/21/74/630752174.db2.gz	PZACOJVCAMWBNJ-AEJSXWLSSA-N	0	0	195.262	0.749	10	30		ACEERN
C#CCN(C)C(=O)c1[nH]cnc1CC	907682812	630752431	/nfs/dbraw/zinc/75/24/31/630752431.db2.gz	SWVMBSKPBLITFB-UHFFFAOYSA-N	0	0	191.234	0.677	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1[C@H](C)[C@H]1OCC	907682265	630752534	/nfs/dbraw/zinc/75/25/34/630752534.db2.gz	PZACOJVCAMWBNJ-IVZWLZJFSA-N	0	0	195.262	0.749	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)/C=C\CCC	907681594	630752624	/nfs/dbraw/zinc/75/26/24/630752624.db2.gz	JYPBEVHVJUSNJX-DMEOUFDRSA-N	0	0	195.262	0.795	10	30		ACEERN
CN(C[C@H](O)CC#N)CC(F)(F)F	929626839	630752631	/nfs/dbraw/zinc/75/26/31/630752631.db2.gz	RKODXDRJWDURBB-ZCFIWIBFSA-N	0	0	196.172	0.755	10	30		ACEERN
C#C[C@H](CC)NC(=O)CC1COC1	907713653	630752663	/nfs/dbraw/zinc/75/26/63/630752663.db2.gz	FAZDBJTZWQQWSM-SECBINFHSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)/C=C/CCC	907681596	630752737	/nfs/dbraw/zinc/75/27/37/630752737.db2.gz	JYPBEVHVJUSNJX-JARNTUPDSA-N	0	0	195.262	0.795	10	30		ACEERN
CCc1nc[nH]c1C(=O)NCC#N	906479498	630752812	/nfs/dbraw/zinc/75/28/12/630752812.db2.gz	NWXXFSOPKGWBJZ-UHFFFAOYSA-N	0	0	178.195	0.225	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)NCC#N	906480684	630752888	/nfs/dbraw/zinc/75/28/88/630752888.db2.gz	YLQUOBIZORVACN-XLPZGREQSA-N	0	0	182.223	0.297	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)/C=C/C	907681056	630752925	/nfs/dbraw/zinc/75/29/25/630752925.db2.gz	APEDJTYPDPQZNG-JQTRYQTASA-N	0	0	167.208	0.015	10	30		ACEERN
CCO[C@H]1[C@@H](C(=O)NCC#N)[C@H]1C	906480683	630753020	/nfs/dbraw/zinc/75/30/20/630753020.db2.gz	YLQUOBIZORVACN-GJMOJQLCSA-N	0	0	182.223	0.297	10	30		ACEERN
C#CCN(C)C(=O)CCF	907681855	630753093	/nfs/dbraw/zinc/75/30/93/630753093.db2.gz	LTFVAUKGDOMALX-UHFFFAOYSA-N	0	0	143.161	0.438	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1[C@@H](OCC)[C@@H]1C	907682264	630753220	/nfs/dbraw/zinc/75/32/20/630753220.db2.gz	PZACOJVCAMWBNJ-BBBLOLIVSA-N	0	0	195.262	0.749	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)/C=C\CCC	907681595	630753240	/nfs/dbraw/zinc/75/32/40/630753240.db2.gz	JYPBEVHVJUSNJX-GQYWMQPJSA-N	0	0	195.262	0.795	10	30		ACEERN
C#CCN(C)C(=O)[C@@H](O)/C=C\C	907681055	630753330	/nfs/dbraw/zinc/75/33/30/630753330.db2.gz	APEDJTYPDPQZNG-HORMHSFOSA-N	0	0	167.208	0.015	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)/C=C/C	907681058	630753369	/nfs/dbraw/zinc/75/33/69/630753369.db2.gz	APEDJTYPDPQZNG-YZCDNWJKSA-N	0	0	167.208	0.015	10	30		ACEERN
C#CCN(C)C(=O)[C@H](O)/C=C/CCC	907681598	630753539	/nfs/dbraw/zinc/75/35/39/630753539.db2.gz	JYPBEVHVJUSNJX-QROSGCPLSA-N	0	0	195.262	0.795	10	30		ACEERN
C#CCN1CCC[C@H]1C(=O)N(C)OC	730270860	630753677	/nfs/dbraw/zinc/75/36/77/630753677.db2.gz	HUIAKXMTKYKFMC-VIFPVBQESA-N	0	0	196.250	0.104	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)NCCC#N	907803241	630754089	/nfs/dbraw/zinc/75/40/89/630754089.db2.gz	GQKAKHUVZHNASC-XHNCKOQMSA-N	0	0	196.250	0.687	10	30		ACEERN
CCC/C=C/[C@@H](O)C(=O)NCCC#N	907803860	630754100	/nfs/dbraw/zinc/75/41/00/630754100.db2.gz	NRPJDKMWSMVRET-OTQAPUNGSA-N	0	0	196.250	0.733	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CC(=O)OC	907772924	630754104	/nfs/dbraw/zinc/75/41/04/630754104.db2.gz	BTPVLWZWUZXGNS-SSDOTTSWSA-N	0	0	183.207	0.030	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](O)/C=C/C	907773086	630754119	/nfs/dbraw/zinc/75/41/19/630754119.db2.gz	CRAZHURHUTUQFP-KSOOHAFHSA-N	0	0	181.235	0.404	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H](C)[C@H]1CCCO1	907749296	630754134	/nfs/dbraw/zinc/75/41/34/630754134.db2.gz	FWULDYNKPLFOKM-XHNCKOQMSA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@H](CCC)NC(=O)[C@@H](O)/C=C\C	907713059	630754143	/nfs/dbraw/zinc/75/41/43/630754143.db2.gz	KDYZOUZYLKQWMH-ZLQFYDKZSA-N	0	0	195.262	0.842	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)N[C@@H](C)C#N	907750454	630754173	/nfs/dbraw/zinc/75/41/73/630754173.db2.gz	VGZFEYGQJXGCLB-RBXMUDONSA-N	0	0	196.250	0.686	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)c1n[nH]cc1F	907773966	630754188	/nfs/dbraw/zinc/75/41/88/630754188.db2.gz	IBJUPQQULJUKQZ-LURJTMIESA-N	0	0	195.197	0.643	10	30		ACEERN
N#CCCNC(=O)CCF	907803768	630754219	/nfs/dbraw/zinc/75/42/19/630754219.db2.gz	LNXDWOAOTPUBMN-UHFFFAOYSA-N	0	0	144.149	0.376	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](O)/C=C/C	907717202	630754284	/nfs/dbraw/zinc/75/42/84/630754284.db2.gz	YLPOEOIUTMJVLW-AOZRHXBJSA-N	0	0	181.235	0.451	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@H](O)/C=C\C	907717208	630754296	/nfs/dbraw/zinc/75/42/96/630754296.db2.gz	YLPOEOIUTMJVLW-QNVIJMGISA-N	0	0	181.235	0.451	10	30		ACEERN
C#C[C@H](CC)NC(=O)CCF	907713202	630754411	/nfs/dbraw/zinc/75/44/11/630754411.db2.gz	BNGBCOLMWMUDCL-SSDOTTSWSA-N	0	0	157.188	0.874	10	30		ACEERN
CCC/C=C/[C@@H](O)C(=O)N[C@@H](C)C#N	907750637	630754467	/nfs/dbraw/zinc/75/44/67/630754467.db2.gz	ZJRJJIKZLMQDRP-VFPASMGPSA-N	0	0	196.250	0.732	10	30		ACEERN
N#CCCNC(=O)c1n[nH]cc1F	907803814	630754478	/nfs/dbraw/zinc/75/44/78/630754478.db2.gz	MNUZACMWSMUFLK-UHFFFAOYSA-N	0	0	182.158	0.192	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H](C)[C@H]1CCCO1	907749295	630754517	/nfs/dbraw/zinc/75/45/17/630754517.db2.gz	FWULDYNKPLFOKM-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](O)/C=C\C	907773233	630754566	/nfs/dbraw/zinc/75/45/66/630754566.db2.gz	CRAZHURHUTUQFP-SISDLMPYSA-N	0	0	181.235	0.404	10	30		ACEERN
C#C[C@H](CCC)NC(=O)[C@H](O)/C=C/C	907713057	630754610	/nfs/dbraw/zinc/75/46/10/630754610.db2.gz	KDYZOUZYLKQWMH-STFJZOTBSA-N	0	0	195.262	0.842	10	30		ACEERN
C=C=CC(=O)N=S(C)(C)=O	913641753	630754702	/nfs/dbraw/zinc/75/47/02/630754702.db2.gz	HBYFYGOSDFCVFF-UHFFFAOYSA-N	0	0	159.210	0.264	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H](C)[C@@H]1CCCO1	907749292	630754713	/nfs/dbraw/zinc/75/47/13/630754713.db2.gz	FWULDYNKPLFOKM-CIUDSAMLSA-N	0	0	196.250	0.830	10	30		ACEERN
CCC/C=C\[C@@H](O)C(=O)NCCC#N	907803864	630754796	/nfs/dbraw/zinc/75/47/96/630754796.db2.gz	NRPJDKMWSMVRET-XTULLQBASA-N	0	0	196.250	0.733	10	30		ACEERN
C[C@H](CC#N)C(=O)N=S(C)(C)=O	913639484	630754810	/nfs/dbraw/zinc/75/48/10/630754810.db2.gz	JTGOTQAAIWUHIZ-ZCFIWIBFSA-N	0	0	188.252	0.790	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H](O)/C=C/C	907773088	630754811	/nfs/dbraw/zinc/75/48/11/630754811.db2.gz	CRAZHURHUTUQFP-NHELSVQFSA-N	0	0	181.235	0.404	10	30		ACEERN
CCC/C=C/[C@H](O)C(=O)NCCC#N	907803856	630754862	/nfs/dbraw/zinc/75/48/62/630754862.db2.gz	NRPJDKMWSMVRET-DNQSNQRASA-N	0	0	196.250	0.733	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)NCCC#N	907803238	630754910	/nfs/dbraw/zinc/75/49/10/630754910.db2.gz	GQKAKHUVZHNASC-DJLDLDEBSA-N	0	0	196.250	0.687	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](O)/C=C/C	907717203	630754991	/nfs/dbraw/zinc/75/49/91/630754991.db2.gz	YLPOEOIUTMJVLW-CNTVWIKJSA-N	0	0	181.235	0.451	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)c1n[nH]cc1F	907773967	630755052	/nfs/dbraw/zinc/75/50/52/630755052.db2.gz	IBJUPQQULJUKQZ-ZCFIWIBFSA-N	0	0	195.197	0.643	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@H](C)[C@@H]1CCCO1	907749297	630755162	/nfs/dbraw/zinc/75/51/62/630755162.db2.gz	FWULDYNKPLFOKM-YIZRAAEISA-N	0	0	196.250	0.830	10	30		ACEERN
C#C[C@H](CCC)NC(=O)[C@@H](O)/C=C/C	907713058	630755209	/nfs/dbraw/zinc/75/52/09/630755209.db2.gz	KDYZOUZYLKQWMH-URNYOCNJSA-N	0	0	195.262	0.842	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)N[C@@H](C)C#N	907750455	630755217	/nfs/dbraw/zinc/75/52/17/630755217.db2.gz	VGZFEYGQJXGCLB-XSPKLOCKSA-N	0	0	196.250	0.686	10	30		ACEERN
CCO[C@@H]1[C@H](C)[C@H]1C(=O)NCCC#N	907803240	630755282	/nfs/dbraw/zinc/75/52/82/630755282.db2.gz	GQKAKHUVZHNASC-IWSPIJDZSA-N	0	0	196.250	0.687	10	30		ACEERN
CCc1nc[nH]c1C(=O)NCCC#N	907803237	630755287	/nfs/dbraw/zinc/75/52/87/630755287.db2.gz	GOSMNRYPWKGOLO-UHFFFAOYSA-N	0	0	192.222	0.616	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CCF	907774733	630755399	/nfs/dbraw/zinc/75/53/99/630755399.db2.gz	NJUHOHHCVIWLHJ-SSDOTTSWSA-N	0	0	157.188	0.826	10	30		ACEERN
CCO[C@H]1[C@@H](C(=O)NCCC#N)[C@H]1C	907803239	630755473	/nfs/dbraw/zinc/75/54/73/630755473.db2.gz	GQKAKHUVZHNASC-HRDYMLBCSA-N	0	0	196.250	0.687	10	30		ACEERN
C#C[C@H](CCC)NC(=O)[C@H](O)/C=C\C	907713056	630755500	/nfs/dbraw/zinc/75/55/00/630755500.db2.gz	KDYZOUZYLKQWMH-MMIMJOASSA-N	0	0	195.262	0.842	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H](O)/C=C\C	907773232	630755599	/nfs/dbraw/zinc/75/55/99/630755599.db2.gz	CRAZHURHUTUQFP-QRJDUPJOSA-N	0	0	181.235	0.404	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CCF	907713203	630755667	/nfs/dbraw/zinc/75/56/67/630755667.db2.gz	BNGBCOLMWMUDCL-ZETCQYMHSA-N	0	0	157.188	0.874	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CCF	907774734	630755713	/nfs/dbraw/zinc/75/57/13/630755713.db2.gz	NJUHOHHCVIWLHJ-ZETCQYMHSA-N	0	0	157.188	0.826	10	30		ACEERN
CCC/C=C\[C@H](O)C(=O)NCCC#N	907803862	630755745	/nfs/dbraw/zinc/75/57/45/630755745.db2.gz	NRPJDKMWSMVRET-RNEXMXFGSA-N	0	0	196.250	0.733	10	30		ACEERN
C#C[C@H](CC)NC(=O)[C@@H](O)/C=C\C	907717207	630755749	/nfs/dbraw/zinc/75/57/49/630755749.db2.gz	YLPOEOIUTMJVLW-IUYFFOMESA-N	0	0	181.235	0.451	10	30		ACEERN
CCC/C=C\[C@@H](O)C(=O)N[C@@H](C)C#N	907750636	630755759	/nfs/dbraw/zinc/75/57/59/630755759.db2.gz	ZJRJJIKZLMQDRP-FEDQFDDPSA-N	0	0	196.250	0.732	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CC(=O)OC	907772926	630755761	/nfs/dbraw/zinc/75/57/61/630755761.db2.gz	BTPVLWZWUZXGNS-ZETCQYMHSA-N	0	0	183.207	0.030	10	30		ACEERN
C[C@@H](CC#N)C(=O)N=S(C)(C)=O	913639478	630755884	/nfs/dbraw/zinc/75/58/84/630755884.db2.gz	JTGOTQAAIWUHIZ-LURJTMIESA-N	0	0	188.252	0.790	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)N1CC(C)(C#N)C1	907925735	630756050	/nfs/dbraw/zinc/75/60/50/630756050.db2.gz	VQGXSTLAEGSKDZ-TUUFMJSCSA-N	0	0	194.234	0.295	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H](O)/C=C/C)C(C)C	907966074	630756119	/nfs/dbraw/zinc/75/61/19/630756119.db2.gz	LFHDIYCBKYKFFG-MLXLLJIISA-N	0	0	195.262	0.697	10	30		ACEERN
C#CCN(CC#N)C(=O)CCF	907979171	630756300	/nfs/dbraw/zinc/75/63/00/630756300.db2.gz	GCRIOOHFYRZVNY-UHFFFAOYSA-N	0	0	168.171	0.331	10	30		ACEERN
C#C[C@H](NC(=O)[C@H](O)/C=C/C)C(C)C	907966073	630756595	/nfs/dbraw/zinc/75/65/95/630756595.db2.gz	LFHDIYCBKYKFFG-IUUOVRRDSA-N	0	0	195.262	0.697	10	30		ACEERN
C#CCNS(=O)(=O)CC1(F)CC1	913856818	630756619	/nfs/dbraw/zinc/75/66/19/630756619.db2.gz	QBAOAIDYYSJQEK-UHFFFAOYSA-N	0	0	191.227	0.041	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N1CC(C)(C#N)C1	907925736	630756760	/nfs/dbraw/zinc/75/67/60/630756760.db2.gz	VQGXSTLAEGSKDZ-VEMNSZJBSA-N	0	0	194.234	0.295	10	30		ACEERN
N#CC1(CNC(=O)CCF)CC1	907938126	630756857	/nfs/dbraw/zinc/75/68/57/630756857.db2.gz	HBMBITGMLAELGX-UHFFFAOYSA-N	0	0	170.187	0.766	10	30		ACEERN
C=CCNC(=O)N[C@H]1C[C@H](CO)C1	913840233	630756951	/nfs/dbraw/zinc/75/69/51/630756951.db2.gz	QTKQJJQWWUZLNT-ZKCHVHJHSA-N	0	0	184.239	0.243	10	30		ACEERN
C/C=C\[C@H](O)C(=O)NCC1(C#N)CC1	907940949	630757229	/nfs/dbraw/zinc/75/72/29/630757229.db2.gz	WELWOOXGCJSBCO-KZUAUGPASA-N	0	0	194.234	0.343	10	30		ACEERN
C/C=C/[C@H](O)C(=O)NCC1(C#N)CC1	907940950	630757435	/nfs/dbraw/zinc/75/74/35/630757435.db2.gz	WELWOOXGCJSBCO-SGJFDWMWSA-N	0	0	194.234	0.343	10	30		ACEERN
CC1(C#N)CN(C(=O)CCF)C1	907924909	630757481	/nfs/dbraw/zinc/75/74/81/630757481.db2.gz	OOAATTQDRGVQTM-UHFFFAOYSA-N	0	0	170.187	0.718	10	30		ACEERN
C#CCNC(=O)N1CCC(=O)[C@H](C)C1	913905097	630757552	/nfs/dbraw/zinc/75/75/52/630757552.db2.gz	DXNBTXFRLPOXMT-MRVPVSSYSA-N	0	0	194.234	0.240	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)N1CC(C)(C#N)C1	907925733	630757574	/nfs/dbraw/zinc/75/75/74/630757574.db2.gz	VQGXSTLAEGSKDZ-MPJRPATESA-N	0	0	194.234	0.295	10	30		ACEERN
C/C=C\[C@@H](O)C(=O)NCC1(C#N)CC1	907940952	630757579	/nfs/dbraw/zinc/75/75/79/630757579.db2.gz	WELWOOXGCJSBCO-YAJNLLPGSA-N	0	0	194.234	0.343	10	30		ACEERN
C=CCNC(=O)NCC1CSC1	913839914	630757669	/nfs/dbraw/zinc/75/76/69/630757669.db2.gz	JGURJGZVJRTXEP-UHFFFAOYSA-N	0	0	186.280	0.835	10	30		ACEERN
C#CCNC(=O)NC1(CC#C)CCC1	913906342	630757761	/nfs/dbraw/zinc/75/77/61/630757761.db2.gz	NXBWVROPBNBZSF-UHFFFAOYSA-N	0	0	190.246	0.865	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N1CC(C)(C#N)C1	907925734	630757940	/nfs/dbraw/zinc/75/79/40/630757940.db2.gz	VQGXSTLAEGSKDZ-RTMURIBGSA-N	0	0	194.234	0.295	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H](O)/C=C\C)C(C)C	907966075	630758070	/nfs/dbraw/zinc/75/80/70/630758070.db2.gz	LFHDIYCBKYKFFG-XTKVZWQSSA-N	0	0	195.262	0.697	10	30		ACEERN
C#CCNC(=O)N1CCC(=O)[C@@H](C)C1	913905098	630758179	/nfs/dbraw/zinc/75/81/79/630758179.db2.gz	DXNBTXFRLPOXMT-QMMMGPOBSA-N	0	0	194.234	0.240	10	30		ACEERN
C/C=C/[C@@H](O)C(=O)NCC1(C#N)CC1	907940951	630758308	/nfs/dbraw/zinc/75/83/08/630758308.db2.gz	WELWOOXGCJSBCO-UFUPEUMYSA-N	0	0	194.234	0.343	10	30		ACEERN
C#CCC[C@@H](O)CNC(=O)CCF	907978089	630758488	/nfs/dbraw/zinc/75/84/88/630758488.db2.gz	MRQMQEMKGQFZCM-MRVPVSSYSA-N	0	0	187.214	0.237	10	30		ACEERN
C#CCC[C@H](O)CNC(=O)CCF	907978090	630758593	/nfs/dbraw/zinc/75/85/93/630758593.db2.gz	MRQMQEMKGQFZCM-QMMMGPOBSA-N	0	0	187.214	0.237	10	30		ACEERN
C#C[C@H](NC(=O)[C@H](O)/C=C\C)C(C)C	907966076	630758650	/nfs/dbraw/zinc/75/86/50/630758650.db2.gz	LFHDIYCBKYKFFG-ZBOIFRAGSA-N	0	0	195.262	0.697	10	30		ACEERN
C#CCNC(=O)NCC1CSC1	913905783	630758993	/nfs/dbraw/zinc/75/89/93/630758993.db2.gz	WYXKQJVMCPKBKL-UHFFFAOYSA-N	0	0	184.264	0.282	10	30		ACEERN
C#CCN(CC#C)Cc1ccc(N)nc1	929756866	630759164	/nfs/dbraw/zinc/75/91/64/630759164.db2.gz	CNHMQIYOAOMWCA-UHFFFAOYSA-N	0	0	199.257	0.732	10	30		ACEERN
C#CCSCC(=O)N1CCCOC1	908114095	630759387	/nfs/dbraw/zinc/75/93/87/630759387.db2.gz	FKISEDWVWUSUAR-UHFFFAOYSA-N	0	0	199.275	0.559	10	30		ACEERN
C#CCN(CC)C(=O)O[C@@H]1CCOC1	913964307	630760007	/nfs/dbraw/zinc/76/00/07/630760007.db2.gz	BHJUDOFOZISHOL-SECBINFHSA-N	0	0	197.234	0.867	10	30		ACEERN
C#CCC1(NC(=O)NC)CCC1	914126993	630760194	/nfs/dbraw/zinc/76/01/94/630760194.db2.gz	SHWPAEXNFLPCOR-UHFFFAOYSA-N	0	0	166.224	0.861	10	30		ACEERN
C#C[C@@H](C)N[C@@H](CC)C(=O)OC	166460426	630760327	/nfs/dbraw/zinc/76/03/27/630760327.db2.gz	HPYWLCAMJMEVTE-SFYZADRCSA-N	0	0	169.224	0.549	10	30		ACEERN
C#CCN(CC)C(=O)O[C@H]1CCOC1	913964308	630761437	/nfs/dbraw/zinc/76/14/37/630761437.db2.gz	BHJUDOFOZISHOL-VIFPVBQESA-N	0	0	197.234	0.867	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@H]1C	914154369	630762777	/nfs/dbraw/zinc/76/27/77/630762777.db2.gz	CAMDDXWJGYUBPR-RQJHMYQMSA-N	0	0	155.197	0.154	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@@H]1C	914154367	630762871	/nfs/dbraw/zinc/76/28/71/630762871.db2.gz	CAMDDXWJGYUBPR-NKWVEPMBSA-N	0	0	155.197	0.154	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CC[C@H]1C	914154368	630763506	/nfs/dbraw/zinc/76/35/06/630763506.db2.gz	CAMDDXWJGYUBPR-RNFRBKRXSA-N	0	0	155.197	0.154	10	30		ACEERN
C=C[C@H](O)C(=O)N1CC[C@@H]1C	914154366	630764509	/nfs/dbraw/zinc/76/45/09/630764509.db2.gz	CAMDDXWJGYUBPR-BQBZGAKWSA-N	0	0	155.197	0.154	10	30		ACEERN
C[C@@H]1CCN1C(=O)CSCC#N	914160543	630765919	/nfs/dbraw/zinc/76/59/19/630765919.db2.gz	GAPACBRRHYGMMJ-SSDOTTSWSA-N	0	0	184.264	0.864	10	30		ACEERN
C[C@H]1CCN1C(=O)CSCC#N	914160544	630766085	/nfs/dbraw/zinc/76/60/85/630766085.db2.gz	GAPACBRRHYGMMJ-ZETCQYMHSA-N	0	0	184.264	0.864	10	30		ACEERN
CC#CC(=O)NCCc1ccns1	914289087	630766165	/nfs/dbraw/zinc/76/61/65/630766165.db2.gz	CCROJLQTUFKYJY-UHFFFAOYSA-N	0	0	194.259	0.825	10	30		ACEERN
CCN(CC(C)=O)C(=O)[C@@H](C)CC#N	908385124	630766342	/nfs/dbraw/zinc/76/63/42/630766342.db2.gz	ISNLSCQIPLPTDS-QMMMGPOBSA-N	0	0	196.250	0.974	10	30		ACEERN
CCN(CC(C)=O)C(=O)[C@H](C)CC#N	908385118	630766657	/nfs/dbraw/zinc/76/66/57/630766657.db2.gz	ISNLSCQIPLPTDS-MRVPVSSYSA-N	0	0	196.250	0.974	10	30		ACEERN
C=CC(C)(C)NS(=O)(=O)NC	908461543	630766853	/nfs/dbraw/zinc/76/68/53/630766853.db2.gz	ACUJDXYFLVOFSA-UHFFFAOYSA-N	0	0	178.257	0.005	10	30		ACEERN
C=CC(C)(C)NS(=O)(=O)NCC	908461678	630766875	/nfs/dbraw/zinc/76/68/75/630766875.db2.gz	FCTSMNWWFKDTEQ-UHFFFAOYSA-N	0	0	192.284	0.395	10	30		ACEERN
C#CCCCn1ncccc1=O	163569235	630766881	/nfs/dbraw/zinc/76/68/81/630766881.db2.gz	JPMOVDSETYWDTK-UHFFFAOYSA-N	0	0	162.192	0.657	10	30		ACEERN
CC#CC(=O)N(CC)CC(C)=O	908391294	630767789	/nfs/dbraw/zinc/76/77/89/630767789.db2.gz	FUEBSECWKCZIEY-UHFFFAOYSA-N	0	0	167.208	0.447	10	30		ACEERN
N#CC1CN(C(=O)c2n[nH]cc2F)C1	908397321	630768127	/nfs/dbraw/zinc/76/81/27/630768127.db2.gz	BAUQINCEMADRSL-UHFFFAOYSA-N	0	0	194.169	0.144	10	30		ACEERN
N#CC1CN(C(=O)CCF)C1	908398499	630768393	/nfs/dbraw/zinc/76/83/93/630768393.db2.gz	GWWIRWQNRJDAPL-UHFFFAOYSA-N	0	0	156.160	0.328	10	30		ACEERN
CC#CCN(C)C(=O)[C@H](O)/C=C\C	908451155	630769098	/nfs/dbraw/zinc/76/90/98/630769098.db2.gz	UTUPXAUAHURRJA-WILPJHFFSA-N	0	0	181.235	0.405	10	30		ACEERN
CC#CCN(C)C(=O)CCF	908451067	630769254	/nfs/dbraw/zinc/76/92/54/630769254.db2.gz	SYWPUVDRAIBNMD-UHFFFAOYSA-N	0	0	157.188	0.828	10	30		ACEERN
CC(C)C#CC(=O)NC1CC(=O)C1	908465212	630769358	/nfs/dbraw/zinc/76/93/58/630769358.db2.gz	HDRQHYDIKUTPPO-UHFFFAOYSA-N	0	0	179.219	0.494	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1CC(=O)C1	908467124	630769464	/nfs/dbraw/zinc/76/94/64/630769464.db2.gz	ZOZDKKOSKYFUKN-LURJTMIESA-N	0	0	180.207	0.384	10	30		ACEERN
C=C[C@H](O)C(=O)NC[C@H]1C[C@H](OC)C1	914406909	630769490	/nfs/dbraw/zinc/76/94/90/630769490.db2.gz	VEAQXDWTRFTEBU-CIUDSAMLSA-N	0	0	199.250	0.075	10	30		ACEERN
C=C[C@@H](O)C(=O)NC[C@H]1C[C@H](OC)C1	914406910	630769615	/nfs/dbraw/zinc/76/96/15/630769615.db2.gz	VEAQXDWTRFTEBU-IWSPIJDZSA-N	0	0	199.250	0.075	10	30		ACEERN
CNC(=O)C1(C#N)CCSCC1	929817125	630769806	/nfs/dbraw/zinc/76/98/06/630769806.db2.gz	ZBVBAEJWDPMOJH-UHFFFAOYSA-N	0	0	184.264	0.769	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H](O)/C=C/C	908451151	630769819	/nfs/dbraw/zinc/76/98/19/630769819.db2.gz	UTUPXAUAHURRJA-IWGCBNPKSA-N	0	0	181.235	0.405	10	30		ACEERN
CC#CCN(C)C(=O)[C@@H](O)/C=C\C	908451153	630770405	/nfs/dbraw/zinc/77/04/05/630770405.db2.gz	UTUPXAUAHURRJA-PGBBXKAQSA-N	0	0	181.235	0.405	10	30		ACEERN
CC#CCN(C)C(=O)[C@H](O)/C=C/C	908451154	630770596	/nfs/dbraw/zinc/77/05/96/630770596.db2.gz	UTUPXAUAHURRJA-VPIOIWJLSA-N	0	0	181.235	0.405	10	30		ACEERN
N#CC1(CC(=O)NC2CC(=O)C2)CC1	908466045	630770882	/nfs/dbraw/zinc/77/08/82/630770882.db2.gz	UKLNRAOJDKXNIB-UHFFFAOYSA-N	0	0	192.218	0.528	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1CC(=O)C1	908467126	630770902	/nfs/dbraw/zinc/77/09/02/630770902.db2.gz	ZOZDKKOSKYFUKN-ZCFIWIBFSA-N	0	0	180.207	0.384	10	30		ACEERN
CC#CC(=O)N1CCC(F)CC1	914430496	630770927	/nfs/dbraw/zinc/77/09/27/630770927.db2.gz	BIRWTVDFGOVDTD-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
CC#CC(=O)NC[C@H]1C[C@H](OC)C1	914407808	630771004	/nfs/dbraw/zinc/77/10/04/630771004.db2.gz	XGIVGAVJSZBFEB-KYZUINATSA-N	0	0	181.235	0.551	10	30		ACEERN
N#CCCCCC(=O)NC1CC(=O)C1	908465341	630771057	/nfs/dbraw/zinc/77/10/57/630771057.db2.gz	IHTYYLJTFHZBQK-UHFFFAOYSA-N	0	0	194.234	0.918	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)[C@H](O)/C=C\C	908528759	630772158	/nfs/dbraw/zinc/77/21/58/630772158.db2.gz	BOMQUQADPJSYJZ-BUOBBMNKSA-N	0	0	195.262	0.842	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)[C@@H](O)/C=C/C	908528761	630772291	/nfs/dbraw/zinc/77/22/91/630772291.db2.gz	BOMQUQADPJSYJZ-JAVWRDNPSA-N	0	0	195.262	0.842	10	30		ACEERN
CC(C)C#CC(=O)Nn1ccnn1	908827293	630777209	/nfs/dbraw/zinc/77/72/09/630777209.db2.gz	HMVTUUMZNXVDOT-UHFFFAOYSA-N	0	0	178.195	0.008	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)[C@H](O)/C=C/C	908528762	630772869	/nfs/dbraw/zinc/77/28/69/630772869.db2.gz	BOMQUQADPJSYJZ-LKCJKGKCSA-N	0	0	195.262	0.842	10	30		ACEERN
C#C[C@](C)(CC)NC(=O)[C@@H](O)/C=C\C	908528760	630773140	/nfs/dbraw/zinc/77/31/40/630773140.db2.gz	BOMQUQADPJSYJZ-HCLGGNTCSA-N	0	0	195.262	0.842	10	30		ACEERN
C#CCOC(=O)[C@H]1CC(=O)N(CC)C1	914910548	630774669	/nfs/dbraw/zinc/77/46/69/630774669.db2.gz	FLUVERXUNARQCL-QMMMGPOBSA-N	0	0	195.218	0.031	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(/C)Cl	908618135	630774973	/nfs/dbraw/zinc/77/49/73/630774973.db2.gz	DBFNOOHOMYAGIS-NGAMADIESA-N	0	0	187.626	0.239	10	30		ACEERN
C#C[C@H](CO)NC(=O)CC(C)(C)C=C	908619019	630774988	/nfs/dbraw/zinc/77/49/88/630774988.db2.gz	NYOJSBNWUZEVPH-SECBINFHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C1(C2CC2)CC1	908622331	630775173	/nfs/dbraw/zinc/77/51/73/630775173.db2.gz	ZTBRLTQGVPHGKA-VIFPVBQESA-N	0	0	193.246	0.287	10	30		ACEERN
C=CCOC(=O)[C@@H]1CC(=O)N(CC)C1	914800033	630775181	/nfs/dbraw/zinc/77/51/81/630775181.db2.gz	HMGGTLXZJSBARR-MRVPVSSYSA-N	0	0	197.234	0.584	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C(\C)Cl	908618133	630775996	/nfs/dbraw/zinc/77/59/96/630775996.db2.gz	DBFNOOHOMYAGIS-KNIZRNDPSA-N	0	0	187.626	0.239	10	30		ACEERN
C#C[C@H](CO)NC(=O)C1(C2CC2)CC1	908622330	630776104	/nfs/dbraw/zinc/77/61/04/630776104.db2.gz	ZTBRLTQGVPHGKA-SECBINFHSA-N	0	0	193.246	0.287	10	30		ACEERN
C#C[C@@H](CO)NC(=O)CC(C)(C)C=C	908619020	630776199	/nfs/dbraw/zinc/77/61/99/630776199.db2.gz	NYOJSBNWUZEVPH-VIFPVBQESA-N	0	0	195.262	0.699	10	30		ACEERN
C=CCOC(=O)[C@H]1CC(=O)N(CC)C1	914800035	630776317	/nfs/dbraw/zinc/77/63/17/630776317.db2.gz	HMGGTLXZJSBARR-QMMMGPOBSA-N	0	0	197.234	0.584	10	30		ACEERN
CC(=NO)c1cnccn1	252468455	630776450	/nfs/dbraw/zinc/77/64/50/630776450.db2.gz	PGKUDCNZFWEAFG-UHFFFAOYSA-N	0	0	137.142	0.675	10	30		ACEERN
C#CCOC(=O)[C@@H]1CC(=O)N(CC)C1	914910547	630776461	/nfs/dbraw/zinc/77/64/61/630776461.db2.gz	FLUVERXUNARQCL-MRVPVSSYSA-N	0	0	195.218	0.031	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(/C)Cl	908618130	630776489	/nfs/dbraw/zinc/77/64/89/630776489.db2.gz	DBFNOOHOMYAGIS-FXXDRWHHSA-N	0	0	187.626	0.239	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C(\C)Cl	908618137	630776582	/nfs/dbraw/zinc/77/65/82/630776582.db2.gz	DBFNOOHOMYAGIS-PTYLAXBQSA-N	0	0	187.626	0.239	10	30		ACEERN
CCCC(=O)NCC(=O)O[C@H](C)C#N	914987450	630777412	/nfs/dbraw/zinc/77/74/12/630777412.db2.gz	BHUWKRJGNJWFDN-SSDOTTSWSA-N	0	0	198.222	0.358	10	30		ACEERN
N#CCCCCC(=O)Nn1ccnn1	908826870	630777487	/nfs/dbraw/zinc/77/74/87/630777487.db2.gz	OEBIQMBUIVIPPV-UHFFFAOYSA-N	0	0	193.210	0.432	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)O[C@@H]1CCOC1	915032143	630777583	/nfs/dbraw/zinc/77/75/83/630777583.db2.gz	GBQRSIVYBAVETG-DTWKUNHWSA-N	0	0	197.234	0.865	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)O[C@H]1CCOC1	915032144	630777689	/nfs/dbraw/zinc/77/76/89/630777689.db2.gz	GBQRSIVYBAVETG-IUCAKERBSA-N	0	0	197.234	0.865	10	30		ACEERN
CCCC(=O)NCC(=O)O[C@@H](C)C#N	914987451	630777759	/nfs/dbraw/zinc/77/77/59/630777759.db2.gz	BHUWKRJGNJWFDN-ZETCQYMHSA-N	0	0	198.222	0.358	10	30		ACEERN
C=C1CC(C)(C(=O)Nn2ccnn2)C1	908821293	630777765	/nfs/dbraw/zinc/77/77/65/630777765.db2.gz	GPBNVEZFZMQRON-UHFFFAOYSA-N	0	0	192.222	0.705	10	30		ACEERN
C#CCCCC(=O)Nn1ccnn1	908831315	630781222	/nfs/dbraw/zinc/78/12/22/630781222.db2.gz	HTDDNLGBBFGTSO-UHFFFAOYSA-N	0	0	178.195	0.152	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)O[C@H]1CCOC1	915032142	630778687	/nfs/dbraw/zinc/77/86/87/630778687.db2.gz	GBQRSIVYBAVETG-BDAKNGLRSA-N	0	0	197.234	0.865	10	30		ACEERN
N#CC1(CC(=O)Nn2ccnn2)CC1	908827196	630778498	/nfs/dbraw/zinc/77/84/98/630778498.db2.gz	BHLIABXUDYAKJB-UHFFFAOYSA-N	0	0	191.194	0.042	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)O[C@@H]1CCOC1	915032145	630778670	/nfs/dbraw/zinc/77/86/70/630778670.db2.gz	GBQRSIVYBAVETG-RKDXNWHRSA-N	0	0	197.234	0.865	10	30		ACEERN
NC(=NOCCO)c1ccc(F)cc1	732527086	630779523	/nfs/dbraw/zinc/77/95/23/630779523.db2.gz	HEUIBYGHQFQIGE-UHFFFAOYSA-N	0	0	198.197	0.455	10	30		ACEERN
CNC(=O)c1ccccc1OCC#N	915666892	630779907	/nfs/dbraw/zinc/77/99/07/630779907.db2.gz	CJIINYXGEYASLY-UHFFFAOYSA-N	0	0	190.202	0.949	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)CCF	908993659	630780944	/nfs/dbraw/zinc/78/09/44/630780944.db2.gz	JKSNBSFFBKMBFU-SFYZADRCSA-N	0	0	187.214	0.806	10	30		ACEERN
C=CCCC(=O)Nn1ccnn1	908840756	630781659	/nfs/dbraw/zinc/78/16/59/630781659.db2.gz	ASMNHUWBNKVAMA-UHFFFAOYSA-N	0	0	166.184	0.314	10	30		ACEERN
C=CC(C)(C)CC(=O)N[C@@H](C#N)CO	909304269	630785534	/nfs/dbraw/zinc/78/55/34/630785534.db2.gz	CNQCWOHJKRNMCB-QMMMGPOBSA-N	0	0	196.250	0.589	10	30		ACEERN
C=CCONC(=O)CCF	909285229	630782979	/nfs/dbraw/zinc/78/29/79/630782979.db2.gz	KUDILMQOMUDBKY-UHFFFAOYSA-N	0	0	147.149	0.580	10	30		ACEERN
N#Cc1ncn(COC(=O)C2CC2)n1	916425764	630782988	/nfs/dbraw/zinc/78/29/88/630782988.db2.gz	WGSMVHVRNRQRMY-UHFFFAOYSA-N	0	0	192.178	0.060	10	30		ACEERN
Cc1coc(C(=O)N[C@H](C#N)CO)c1	909304528	630783493	/nfs/dbraw/zinc/78/34/93/630783493.db2.gz	DQLZHRVKAIUERJ-SSDOTTSWSA-N	0	0	194.190	0.202	10	30		ACEERN
N#C[C@H](CO)NC(=O)C1(C2CC2)CC1	909304978	630783523	/nfs/dbraw/zinc/78/35/23/630783523.db2.gz	JAWYEADXVADFKQ-MRVPVSSYSA-N	0	0	194.234	0.177	10	30		ACEERN
C=CC(C)(C)CC(=O)N[C@H](C#N)CO	909304266	630783551	/nfs/dbraw/zinc/78/35/51/630783551.db2.gz	CNQCWOHJKRNMCB-MRVPVSSYSA-N	0	0	196.250	0.589	10	30		ACEERN
Cn1cccc1C=NN1CCOCC1	916289417	630784363	/nfs/dbraw/zinc/78/43/63/630784363.db2.gz	FSIKIIDBHJFYSS-UHFFFAOYSA-N	0	0	193.250	0.691	10	30		ACEERN
C=CCO[N-]C(=O)C12CC[NH+](CC1)C2	909284178	630784568	/nfs/dbraw/zinc/78/45/68/630784568.db2.gz	AFDZQDVGPBOANL-UHFFFAOYSA-N	0	0	196.250	0.316	10	30		ACEERN
N#C[C@@H](CO)NC(=O)C1(C2CC2)CC1	909304979	630784747	/nfs/dbraw/zinc/78/47/47/630784747.db2.gz	JAWYEADXVADFKQ-QMMMGPOBSA-N	0	0	194.234	0.177	10	30		ACEERN
Cc1coc(C(=O)N[C@@H](C#N)CO)c1	909304529	630784760	/nfs/dbraw/zinc/78/47/60/630784760.db2.gz	DQLZHRVKAIUERJ-ZETCQYMHSA-N	0	0	194.190	0.202	10	30		ACEERN
C=CCONC(=O)c1[nH]cnc1CC	909284213	630785477	/nfs/dbraw/zinc/78/54/77/630785477.db2.gz	BDOOONAUQBKPDK-UHFFFAOYSA-N	0	0	195.222	0.820	10	30		ACEERN
CC(=O)N[C@H](C)C(=O)OCCCC#N	916596806	630785604	/nfs/dbraw/zinc/78/56/04/630785604.db2.gz	LSTNUWMPVDYLFZ-SSDOTTSWSA-N	0	0	198.222	0.358	10	30		ACEERN
CC[C@@](C)(O)C(=O)OCC#N	909917456	630786769	/nfs/dbraw/zinc/78/67/69/630786769.db2.gz	GCMCVMHNRMOXBK-SSDOTTSWSA-N	0	0	157.169	0.214	10	30		ACEERN
C#CCCOC(=O)[C@@H](O)CCC	909875101	630787292	/nfs/dbraw/zinc/78/72/92/630787292.db2.gz	CFVCLPMNNZANOU-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
C#CCOC(=O)[C@@](C)(O)CC	909916713	630787399	/nfs/dbraw/zinc/78/73/99/630787399.db2.gz	AWCYLJAVZXVBLR-QMMMGPOBSA-N	0	0	156.181	0.324	10	30		ACEERN
CC[C@](C)(O)C(=O)OCC#N	909917457	630787682	/nfs/dbraw/zinc/78/76/82/630787682.db2.gz	GCMCVMHNRMOXBK-ZETCQYMHSA-N	0	0	157.169	0.214	10	30		ACEERN
CC#CCOC(=O)[C@@H](O)CCC	909873491	630787865	/nfs/dbraw/zinc/78/78/65/630787865.db2.gz	GHQMQVPDWRQVOU-QMMMGPOBSA-N	0	0	170.208	0.714	10	30		ACEERN
CC(C)NC(=O)[C@@H](C#N)C(=O)C1CC1	916945781	630787923	/nfs/dbraw/zinc/78/79/23/630787923.db2.gz	DKHISGRSCFMLRP-QMMMGPOBSA-N	0	0	194.234	0.630	10	30		ACEERN
CCCC(=O)[C@H](C#N)C(=O)NC1CC1	916926845	630787941	/nfs/dbraw/zinc/78/79/41/630787941.db2.gz	ZSOKEKGLQFPTTO-QMMMGPOBSA-N	0	0	194.234	0.774	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)CC(C)(C)C	917003026	630791313	/nfs/dbraw/zinc/79/13/13/630791313.db2.gz	WSKVWXTWZYMEOF-ZETCQYMHSA-N	0	0	196.250	0.877	10	30		ACEERN
Cn1cc(/C=C/C(=O)OCC#N)cn1	917237574	630793965	/nfs/dbraw/zinc/79/39/65/630793965.db2.gz	AKVPJEYFNCLEDV-NSCUHMNNSA-N	0	0	191.190	0.500	10	30		ACEERN
C#CCOC(=O)[C@](C)(O)CC	909916712	630788671	/nfs/dbraw/zinc/78/86/71/630788671.db2.gz	AWCYLJAVZXVBLR-MRVPVSSYSA-N	0	0	156.181	0.324	10	30		ACEERN
CC(C)NC(=O)[C@@H](C#N)C(=O)C(C)C	916946647	630789261	/nfs/dbraw/zinc/78/92/61/630789261.db2.gz	CGVQLIVYPGNALC-QMMMGPOBSA-N	0	0	196.250	0.876	10	30		ACEERN
CC(C)C(=O)[C@H](C#N)C(=O)NC1CC1	916926781	630789390	/nfs/dbraw/zinc/78/93/90/630789390.db2.gz	WPFINTCRNJJDDY-QMMMGPOBSA-N	0	0	194.234	0.630	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)CCC(C)C	917003057	630789414	/nfs/dbraw/zinc/78/94/14/630789414.db2.gz	YJMZOKMVGVBRBH-QMMMGPOBSA-N	0	0	196.250	0.877	10	30		ACEERN
C#C[C@@H]1COCCN1C(=O)CCF	909922325	630789914	/nfs/dbraw/zinc/78/99/14/630789914.db2.gz	HBLCTGGQGQPFOI-MRVPVSSYSA-N	0	0	185.198	0.207	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)CC(C)(C)C	917003025	630790376	/nfs/dbraw/zinc/79/03/76/630790376.db2.gz	WSKVWXTWZYMEOF-SSDOTTSWSA-N	0	0	196.250	0.877	10	30		ACEERN
CCCC(=O)[C@@H](C#N)C(=O)NC1CC1	916926844	630790403	/nfs/dbraw/zinc/79/04/03/630790403.db2.gz	ZSOKEKGLQFPTTO-MRVPVSSYSA-N	0	0	194.234	0.774	10	30		ACEERN
CC(C)NC(=O)[C@H](C#N)C(=O)C1CC1	916945780	630790419	/nfs/dbraw/zinc/79/04/19/630790419.db2.gz	DKHISGRSCFMLRP-MRVPVSSYSA-N	0	0	194.234	0.630	10	30		ACEERN
N#CCSCC(=O)N1CC=CC1	910003493	630790436	/nfs/dbraw/zinc/79/04/36/630790436.db2.gz	IFKNQGOJYNOKTQ-UHFFFAOYSA-N	0	0	182.248	0.642	10	30		ACEERN
C#CCSCC(=O)N1CC=CC1	909998757	630790628	/nfs/dbraw/zinc/79/06/28/630790628.db2.gz	FTSVBVCQCINGFT-UHFFFAOYSA-N	0	0	181.260	0.751	10	30		ACEERN
CC(C)C(=O)[C@@H](C#N)C(=O)NC1CC1	916926780	630791152	/nfs/dbraw/zinc/79/11/52/630791152.db2.gz	WPFINTCRNJJDDY-MRVPVSSYSA-N	0	0	194.234	0.630	10	30		ACEERN
CNC(=O)[C@H](C#N)C(=O)CCC(C)C	917003056	630791191	/nfs/dbraw/zinc/79/11/91/630791191.db2.gz	YJMZOKMVGVBRBH-MRVPVSSYSA-N	0	0	196.250	0.877	10	30		ACEERN
C#C[C@H]1COCCN1C(=O)CCF	909922327	630791294	/nfs/dbraw/zinc/79/12/94/630791294.db2.gz	HBLCTGGQGQPFOI-QMMMGPOBSA-N	0	0	185.198	0.207	10	30		ACEERN
CCC(CC)C(=O)[C@H](C#N)C(=O)NC	917003210	630791348	/nfs/dbraw/zinc/79/13/48/630791348.db2.gz	VTMGKIAJMJSLAL-QMMMGPOBSA-N	0	0	196.250	0.877	10	30		ACEERN
CC(C)NC(=O)[C@H](C#N)C(=O)C(C)C	916946646	630791376	/nfs/dbraw/zinc/79/13/76/630791376.db2.gz	CGVQLIVYPGNALC-MRVPVSSYSA-N	0	0	196.250	0.876	10	30		ACEERN
CCC(CC)C(=O)[C@@H](C#N)C(=O)NC	917003209	630791500	/nfs/dbraw/zinc/79/15/00/630791500.db2.gz	VTMGKIAJMJSLAL-MRVPVSSYSA-N	0	0	196.250	0.877	10	30		ACEERN
CC1=NO[C@@H](Cn2ccnc2C#N)C1	917362347	630792141	/nfs/dbraw/zinc/79/21/41/630792141.db2.gz	HMNILLNFULDYRE-MRVPVSSYSA-N	0	0	190.206	0.920	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC=CC1	910027708	630792181	/nfs/dbraw/zinc/79/21/81/630792181.db2.gz	TXMWGWXHVBVMFW-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
N#Cc1nccn1COC(=O)C1CC1	917363669	630792227	/nfs/dbraw/zinc/79/22/27/630792227.db2.gz	NROWZIARGFSIOD-UHFFFAOYSA-N	0	0	191.190	0.665	10	30		ACEERN
C=CCOCC(=O)N1CC=CC1	910006663	630792580	/nfs/dbraw/zinc/79/25/80/630792580.db2.gz	DNAZAHXMAUAMOP-UHFFFAOYSA-N	0	0	167.208	0.587	10	30		ACEERN
CN(C)C(=O)OCn1ccnc1C#N	917364735	630793316	/nfs/dbraw/zinc/79/33/16/630793316.db2.gz	YCNDCDNVCVYMEA-UHFFFAOYSA-N	0	0	194.194	0.410	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC=CC1	910027707	630793964	/nfs/dbraw/zinc/79/39/64/630793964.db2.gz	TXMWGWXHVBVMFW-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
C#CCN(C)C(=O)NCC1CSC1	923831060	630794055	/nfs/dbraw/zinc/79/40/55/630794055.db2.gz	DSRJNRATWXBAHX-UHFFFAOYSA-N	0	0	198.291	0.624	10	30		ACEERN
Cn1cc(/C=C\C(=O)OCC#N)cn1	917237573	630794066	/nfs/dbraw/zinc/79/40/66/630794066.db2.gz	AKVPJEYFNCLEDV-IHWYPQMZSA-N	0	0	191.190	0.500	10	30		ACEERN
CC(=O)OCCn1ccnc1C#N	917363821	630794459	/nfs/dbraw/zinc/79/44/59/630794459.db2.gz	PKKMDUDGKFJZHP-UHFFFAOYSA-N	0	0	179.179	0.318	10	30		ACEERN
CC1=NO[C@H](Cn2ccnc2C#N)C1	917362348	630794738	/nfs/dbraw/zinc/79/47/38/630794738.db2.gz	HMNILLNFULDYRE-QMMMGPOBSA-N	0	0	190.206	0.920	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CC=CC1	910016893	630797340	/nfs/dbraw/zinc/79/73/40/630797340.db2.gz	AQXXHZRXQBYXCR-VIFPVBQESA-N	0	0	179.219	0.423	10	30		ACEERN
CON=CC(=O)N1CC=CC1	910017197	630797672	/nfs/dbraw/zinc/79/76/72/630797672.db2.gz	FJLZBWWPHMSIAD-UHFFFAOYSA-N	0	0	154.169	0.017	10	30		ACEERN
N#Cc1cnn(COC(=O)C2CC2)c1	917686732	630798745	/nfs/dbraw/zinc/79/87/45/630798745.db2.gz	YGKWQNIGWWUSAI-UHFFFAOYSA-N	0	0	191.190	0.665	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N1CC=CC1	910017239	630798786	/nfs/dbraw/zinc/79/87/86/630798786.db2.gz	FYCCVYNEVHEEEJ-ZJUUUORDSA-N	0	0	193.246	0.976	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC=CC1	910016892	630798795	/nfs/dbraw/zinc/79/87/95/630798795.db2.gz	AQXXHZRXQBYXCR-SECBINFHSA-N	0	0	179.219	0.423	10	30		ACEERN
CN(C)C(=O)OCn1cc(C#N)cn1	917685560	630799298	/nfs/dbraw/zinc/79/92/98/630799298.db2.gz	AJQLJCOZJZVULX-UHFFFAOYSA-N	0	0	194.194	0.410	10	30		ACEERN
C#CCOC(=O)[C@]1(C)CCNC(=O)C1	910274964	630800770	/nfs/dbraw/zinc/80/07/70/630800770.db2.gz	QOHALKOHGMXPII-SNVBAGLBSA-N	0	0	195.218	0.079	10	30		ACEERN
Cc1ncc(Cn2cc(C#N)nn2)o1	917725802	630799841	/nfs/dbraw/zinc/79/98/41/630799841.db2.gz	MZQFYKBSCVMMTN-UHFFFAOYSA-N	0	0	189.178	0.495	10	30		ACEERN
N#Cc1cn(COC(=O)C2CC2)nn1	917726403	630799845	/nfs/dbraw/zinc/79/98/45/630799845.db2.gz	UZVUQZNEUWCOBS-UHFFFAOYSA-N	0	0	192.178	0.060	10	30		ACEERN
C=CCOC(=O)[C@]1(C)CCNC(=O)C1	910275260	630799976	/nfs/dbraw/zinc/79/99/76/630799976.db2.gz	RUXJXXYGKKTOEZ-SNVBAGLBSA-N	0	0	197.234	0.632	10	30		ACEERN
C#CCOC(=O)[C@@]1(C)CCNC(=O)C1	910274963	630801485	/nfs/dbraw/zinc/80/14/85/630801485.db2.gz	QOHALKOHGMXPII-JTQLQIEISA-N	0	0	195.218	0.079	10	30		ACEERN
C=CCCC(=O)CS(=O)(=O)CC	917959520	630801749	/nfs/dbraw/zinc/80/17/49/630801749.db2.gz	GSMPAQBELAJNBL-UHFFFAOYSA-N	0	0	190.264	0.956	10	30		ACEERN
C#CCNC(=O)/C=C/c1cnccn1	918147154	630801953	/nfs/dbraw/zinc/80/19/53/630801953.db2.gz	GSZQNMBAQNDEBB-ONEGZZNKSA-N	0	0	187.202	0.239	10	30		ACEERN
C=CCOC(=O)[C@@]1(C)CCNC(=O)C1	910275259	630802180	/nfs/dbraw/zinc/80/21/80/630802180.db2.gz	RUXJXXYGKKTOEZ-JTQLQIEISA-N	0	0	197.234	0.632	10	30		ACEERN
C#CCOC(=O)C1(n2cccn2)CC1	910094928	630802250	/nfs/dbraw/zinc/80/22/50/630802250.db2.gz	UHUBWHKSMXKGSZ-UHFFFAOYSA-N	0	0	190.202	0.549	10	30		ACEERN
CCS(=O)(=O)CC#CCOC	917959400	630803088	/nfs/dbraw/zinc/80/30/88/630803088.db2.gz	DXCCZPNWSJEDQY-UHFFFAOYSA-N	0	0	176.237	0.071	10	30		ACEERN
CC#CCCS(=O)(=O)CC	917959392	630803131	/nfs/dbraw/zinc/80/31/31/630803131.db2.gz	DLPOBMGIZUHYLY-UHFFFAOYSA-N	0	0	160.238	0.835	10	30		ACEERN
C=CCNC(=O)/C=C/c1cnccn1	918141838	630803919	/nfs/dbraw/zinc/80/39/19/630803919.db2.gz	YDKGLDJGZLYNOK-ONEGZZNKSA-N	0	0	189.218	0.792	10	30		ACEERN
CC#CCn1ccnc1[N+](=O)[O-]	918367923	630804599	/nfs/dbraw/zinc/80/45/99/630804599.db2.gz	ARGLZCCGOYLOQK-UHFFFAOYSA-N	0	0	165.152	0.815	10	30		ACEERN
C=C(C)Cn1cncc(OC)c1=O	918481457	630804661	/nfs/dbraw/zinc/80/46/61/630804661.db2.gz	FWRGAPXUNNQCPU-UHFFFAOYSA-N	0	0	180.207	0.828	10	30		ACEERN
C=CCn1cncc(OC)c1=O	918473779	630804882	/nfs/dbraw/zinc/80/48/82/630804882.db2.gz	DNXNFSNGGKJGDM-UHFFFAOYSA-N	0	0	166.180	0.438	10	30		ACEERN
COc1cncn(CCCC#N)c1=O	918480777	630804929	/nfs/dbraw/zinc/80/49/29/630804929.db2.gz	BDYAXTKLGHJPLN-UHFFFAOYSA-N	0	0	193.206	0.556	10	30		ACEERN
N#Cc1c[nH]nc1NC(=O)CCF	910944858	630805173	/nfs/dbraw/zinc/80/51/73/630805173.db2.gz	STDMPARUFKKOKZ-UHFFFAOYSA-N	0	0	182.158	0.579	10	30		ACEERN
CC#CC[C@@H](CO)NC(=O)CCF	911604628	630806400	/nfs/dbraw/zinc/80/64/00/630806400.db2.gz	BQORPSFSXWVXAG-QMMMGPOBSA-N	0	0	187.214	0.237	10	30		ACEERN
CCc1c(C(=O)OCC#N)cnn1C	919173463	630810267	/nfs/dbraw/zinc/81/02/67/630810267.db2.gz	ASHIXQRIUMZHSC-UHFFFAOYSA-N	0	0	193.206	0.663	10	30		ACEERN
CC#CC[C@H](CO)NC(=O)CCF	911604627	630808094	/nfs/dbraw/zinc/80/80/94/630808094.db2.gz	BQORPSFSXWVXAG-MRVPVSSYSA-N	0	0	187.214	0.237	10	30		ACEERN
C#CCOC(=O)c1ccn(C)c(=O)c1	919269602	630809042	/nfs/dbraw/zinc/80/90/42/630809042.db2.gz	IFAVFUGAMOKEHC-UHFFFAOYSA-N	0	0	191.186	0.175	10	30		ACEERN
C#CCOC(=O)c1cnn(C)c1CC	919172938	630809144	/nfs/dbraw/zinc/80/91/44/630809144.db2.gz	GFUUKNXVSTUTIV-UHFFFAOYSA-N	0	0	192.218	0.773	10	30		ACEERN
Cc1cc(C(=O)O[C@H](C)C#N)nn1C	919587000	630809281	/nfs/dbraw/zinc/80/92/81/630809281.db2.gz	GXSZQUBDNMETJX-SSDOTTSWSA-N	0	0	193.206	0.797	10	30		ACEERN
Cc1cc(C(=O)O[C@@H](C)C#N)nn1C	919587002	630810366	/nfs/dbraw/zinc/81/03/66/630810366.db2.gz	GXSZQUBDNMETJX-ZETCQYMHSA-N	0	0	193.206	0.797	10	30		ACEERN
C=C1CN(C(=O)CCF)C1	912446144	630819334	/nfs/dbraw/zinc/81/93/34/630819334.db2.gz	QEZZONZBYXCQFW-UHFFFAOYSA-N	0	0	143.161	0.744	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](C)CC#N)C1	919955342	630811313	/nfs/dbraw/zinc/81/13/13/630811313.db2.gz	FYBDRKFFORPSHH-QMMMGPOBSA-N	0	0	194.209	0.720	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C\C)C1	919867949	630811422	/nfs/dbraw/zinc/81/14/22/630811422.db2.gz	NCGRIKPUMTXFSO-HYXAFXHYSA-N	0	0	167.183	0.746	10	30		ACEERN
C#CC1(F)CN(C(=O)C2(O)CCC2)C1	919933533	630811430	/nfs/dbraw/zinc/81/14/30/630811430.db2.gz	OCVYACAQEPTROV-UHFFFAOYSA-N	0	0	197.209	0.085	10	30		ACEERN
C#CC1(F)CN(C(=O)CC#N)C1	919934164	630811455	/nfs/dbraw/zinc/81/14/55/630811455.db2.gz	UMJVSLXWYAWNQG-UHFFFAOYSA-N	0	0	166.155	0.084	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](O)/C=C\C)C1	919956778	630811629	/nfs/dbraw/zinc/81/16/29/630811629.db2.gz	VIGFKQFHZLJGTJ-QIUOEGRZSA-N	0	0	197.209	0.107	10	30		ACEERN
C=C1CN(C(=O)/C=C/[C@@H]2CCOC2)C1	912444792	630820149	/nfs/dbraw/zinc/82/01/49/630820149.db2.gz	BBXOTLXFECLFAX-VMZHVLLKSA-N	0	0	193.246	0.978	10	30		ACEERN
C=C(C)CONC(=O)c1[nH]ncc1F	911901727	630811727	/nfs/dbraw/zinc/81/17/27/630811727.db2.gz	MQWKGICZBCQDBM-UHFFFAOYSA-N	0	0	199.185	0.786	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](O)C(C)C)C1	919940856	630811784	/nfs/dbraw/zinc/81/17/84/630811784.db2.gz	WLBSEHJPSDLXHL-MRVPVSSYSA-N	0	0	199.225	0.187	10	30		ACEERN
C=C[C@@H](O)C(=O)N[C@H]1C[C@@H](COC)C1	921357211	630821729	/nfs/dbraw/zinc/82/17/29/630821729.db2.gz	QOXAFNBOHGWKNH-HRDYMLBCSA-N	0	0	199.250	0.075	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](C)CC#N)C1	919955341	630812046	/nfs/dbraw/zinc/81/20/46/630812046.db2.gz	FYBDRKFFORPSHH-MRVPVSSYSA-N	0	0	194.209	0.720	10	30		ACEERN
C=C[C@H](C)ONC(=O)CCF	911903146	630812052	/nfs/dbraw/zinc/81/20/52/630812052.db2.gz	OJGANRZDRBNMHX-LURJTMIESA-N	0	0	161.176	0.968	10	30		ACEERN
C#CC1(F)CN(C(=O)CCCCO)C1	919926909	630812075	/nfs/dbraw/zinc/81/20/75/630812075.db2.gz	YNGYIGWNMDBAND-UHFFFAOYSA-N	0	0	199.225	0.333	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C\COC)C1	919940804	630812165	/nfs/dbraw/zinc/81/21/65/630812165.db2.gz	USLFQXTUIIENPM-PLNGDYQASA-N	0	0	197.209	0.373	10	30		ACEERN
C#CC1(F)CN(C(=O)C2=COCC2)C1	919900868	630812235	/nfs/dbraw/zinc/81/22/35/630812235.db2.gz	MSDSACQFPIQUAO-UHFFFAOYSA-N	0	0	195.193	0.474	10	30		ACEERN
C=C(C)CONC(=O)CCF	911902235	630812497	/nfs/dbraw/zinc/81/24/97/630812497.db2.gz	VPAZXVSEGTVYJS-UHFFFAOYSA-N	0	0	161.176	0.970	10	30		ACEERN
C#CC1(F)CN(C(=O)C#CC)C1	919940644	630812644	/nfs/dbraw/zinc/81/26/44/630812644.db2.gz	TVPHLOXWLWNGPM-UHFFFAOYSA-N	0	0	165.167	0.193	10	30		ACEERN
C#CC1(F)CN(C(=O)CCF)C1	919960829	630812742	/nfs/dbraw/zinc/81/27/42/630812742.db2.gz	BRDJEUOLHAFLDH-UHFFFAOYSA-N	0	0	173.162	0.530	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](O)C(C)C)C1	919940857	630812790	/nfs/dbraw/zinc/81/27/90/630812790.db2.gz	WLBSEHJPSDLXHL-QMMMGPOBSA-N	0	0	199.225	0.187	10	30		ACEERN
C#CC1(F)CN(C(=O)CCC(C)=O)C1	919868850	630812796	/nfs/dbraw/zinc/81/27/96/630812796.db2.gz	XCLBBMNVQIDZJW-UHFFFAOYSA-N	0	0	197.209	0.539	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](O)/C=C/C)C1	919956779	630812865	/nfs/dbraw/zinc/81/28/65/630812865.db2.gz	VIGFKQFHZLJGTJ-RYEJSQLPSA-N	0	0	197.209	0.107	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](CC)CO)C1	919934396	630813254	/nfs/dbraw/zinc/81/32/54/630813254.db2.gz	ZVVQBABOGMQYNF-QMMMGPOBSA-N	0	0	199.225	0.189	10	30		ACEERN
C#CC1(F)CN(C(=O)CC2COC2)C1	919955078	630813265	/nfs/dbraw/zinc/81/32/65/630813265.db2.gz	AYYGPHBYCAFFTM-UHFFFAOYSA-N	0	0	197.209	0.207	10	30		ACEERN
C#CC1(F)CN(C(=O)C#CC2CC2)C1	919947513	630813323	/nfs/dbraw/zinc/81/33/23/630813323.db2.gz	OIJPQAGYZQSKRL-UHFFFAOYSA-N	0	0	191.205	0.584	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C/C)C1	919867946	630813565	/nfs/dbraw/zinc/81/35/65/630813565.db2.gz	NCGRIKPUMTXFSO-HWKANZROSA-N	0	0	167.183	0.746	10	30		ACEERN
C=C[C@@H](C)ONC(=O)CCF	911903147	630813573	/nfs/dbraw/zinc/81/35/73/630813573.db2.gz	OJGANRZDRBNMHX-ZCFIWIBFSA-N	0	0	161.176	0.968	10	30		ACEERN
C#CC1(F)CN(C(=O)C#CC(C)C)C1	919948880	630813591	/nfs/dbraw/zinc/81/35/91/630813591.db2.gz	ZBMYFERUUQHVCL-UHFFFAOYSA-N	0	0	193.221	0.830	10	30		ACEERN
C#CC1(F)CN(C(=O)C(C)(C)CO)C1	919933504	630813652	/nfs/dbraw/zinc/81/36/52/630813652.db2.gz	NJLYRBCFNVUFJY-UHFFFAOYSA-N	0	0	199.225	0.189	10	30		ACEERN
C#CC1(F)CN(C(=O)/C=C/COC)C1	919940805	630813724	/nfs/dbraw/zinc/81/37/24/630813724.db2.gz	USLFQXTUIIENPM-SNAWJCMRSA-N	0	0	197.209	0.373	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](O)/C=C\C)C1	919956777	630813790	/nfs/dbraw/zinc/81/37/90/630813790.db2.gz	VIGFKQFHZLJGTJ-NHLYECAPSA-N	0	0	197.209	0.107	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@H](CC)CO)C1	919934395	630813876	/nfs/dbraw/zinc/81/38/76/630813876.db2.gz	ZVVQBABOGMQYNF-MRVPVSSYSA-N	0	0	199.225	0.189	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H](O)/C=C/C)C1	919956780	630813885	/nfs/dbraw/zinc/81/38/85/630813885.db2.gz	VIGFKQFHZLJGTJ-WGAJWPLOSA-N	0	0	197.209	0.107	10	30		ACEERN
CON(C)CCNC(=O)[C@@H](C)CC#N	912163105	630814755	/nfs/dbraw/zinc/81/47/55/630814755.db2.gz	OELSAUORRYVCTB-QMMMGPOBSA-N	0	0	199.254	0.146	10	30		ACEERN
CON(C)CCNC(=O)[C@H](C)CC#N	912163104	630815688	/nfs/dbraw/zinc/81/56/88/630815688.db2.gz	OELSAUORRYVCTB-MRVPVSSYSA-N	0	0	199.254	0.146	10	30		ACEERN
COCC1CN(C(=O)C#CC(C)C)C1	911964125	630815702	/nfs/dbraw/zinc/81/57/02/630815702.db2.gz	BXLPBRYUTWJLIR-UHFFFAOYSA-N	0	0	195.262	0.751	10	30		ACEERN
C#CCCSc1nnc2[nH]cnn12	920163542	630816091	/nfs/dbraw/zinc/81/60/91/630816091.db2.gz	SWLMPPBEGASFDL-UHFFFAOYSA-N	0	0	193.235	0.568	10	30		ACEERN
CC#CCSc1nnc2[nH]cnn12	920162162	630816641	/nfs/dbraw/zinc/81/66/41/630816641.db2.gz	KJNIDLFCPWVBSE-UHFFFAOYSA-N	0	0	193.235	0.568	10	30		ACEERN
C=CCCNC(=O)[C@@H](O)/C=C\C	912380003	630817144	/nfs/dbraw/zinc/81/71/44/630817144.db2.gz	ZOESFDZVGVGPMP-HORMHSFOSA-N	0	0	169.224	0.616	10	30		ACEERN
CC#CC(=O)N1CC([NH+]2CCCC2)C1	912324220	630817198	/nfs/dbraw/zinc/81/71/98/630817198.db2.gz	ACMXJCGNYHRIFB-UHFFFAOYSA-N	0	0	192.262	0.316	10	30		ACEERN
C=CCCNC(=O)[C@@H](O)/C=C/C	912380004	630817593	/nfs/dbraw/zinc/81/75/93/630817593.db2.gz	ZOESFDZVGVGPMP-JQTRYQTASA-N	0	0	169.224	0.616	10	30		ACEERN
C#CCN(C(=O)C1CC1)C1CSC1	912371575	630817599	/nfs/dbraw/zinc/81/75/99/630817599.db2.gz	GIGOYFAHPKFJMF-UHFFFAOYSA-N	0	0	195.287	0.974	10	30		ACEERN
C=CCCNC(=O)[C@H](O)/C=C/C	912380006	630817659	/nfs/dbraw/zinc/81/76/59/630817659.db2.gz	ZOESFDZVGVGPMP-YZCDNWJKSA-N	0	0	169.224	0.616	10	30		ACEERN
C=CCCNC(=O)[C@H](O)/C=C\C	912380005	630818305	/nfs/dbraw/zinc/81/83/05/630818305.db2.gz	ZOESFDZVGVGPMP-RZAAKKIOSA-N	0	0	169.224	0.616	10	30		ACEERN
C#CCN(C(=O)CC#N)C1CSC1	912365988	630818336	/nfs/dbraw/zinc/81/83/36/630818336.db2.gz	BJTUNTSLNUEPKK-UHFFFAOYSA-N	0	0	194.259	0.477	10	30		ACEERN
C=CCCNC(=O)CC(=O)OC	912378110	630818348	/nfs/dbraw/zinc/81/83/48/630818348.db2.gz	AITCTXDGCAXUHE-UHFFFAOYSA-N	0	0	171.196	0.242	10	30		ACEERN
C#CCN(C(=O)COC)C1CSC1	912372905	630818586	/nfs/dbraw/zinc/81/85/86/630818586.db2.gz	XJJDUPCHOUFLFM-UHFFFAOYSA-N	0	0	199.275	0.210	10	30		ACEERN
C=C1CN(C(=O)c2csnn2)C1	912445770	630818928	/nfs/dbraw/zinc/81/89/28/630818928.db2.gz	GHVRLEBJBFXBRO-UHFFFAOYSA-N	0	0	181.220	0.550	10	30		ACEERN
C=C1CN(C(=O)C2=CCOCC2)C1	912447490	630818944	/nfs/dbraw/zinc/81/89/44/630818944.db2.gz	GIGZRGWMFVDGOG-UHFFFAOYSA-N	0	0	179.219	0.732	10	30		ACEERN
C=C1CN(C(=O)CC2OCCO2)C1	912447143	630818959	/nfs/dbraw/zinc/81/89/59/630818959.db2.gz	CHLWMXDGKKPUHZ-UHFFFAOYSA-N	0	0	183.207	0.148	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CCCN2C=O)C1	912445049	630818966	/nfs/dbraw/zinc/81/89/66/630818966.db2.gz	FKFISPZSHXAZAX-SECBINFHSA-N	0	0	194.234	0.006	10	30		ACEERN
C=C1CN(C(=O)Cc2ccon2)C1	912447195	630819019	/nfs/dbraw/zinc/81/90/19/630819019.db2.gz	DDTAHSCMUMFDHB-UHFFFAOYSA-N	0	0	178.191	0.616	10	30		ACEERN
C=C1CN(C(=O)c2[nH]cnc2CC)C1	912446614	630819038	/nfs/dbraw/zinc/81/90/38/630819038.db2.gz	VVLDTCSIHGLGQB-UHFFFAOYSA-N	0	0	191.234	0.984	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CC(C)=NO2)C1	912445165	630819274	/nfs/dbraw/zinc/81/92/74/630819274.db2.gz	GRFQNKKIEFIBMW-QMMMGPOBSA-N	0	0	180.207	0.550	10	30		ACEERN
C=C1CN(C(=O)/C=C\[C@H]2CCOC2)C1	912444793	630819320	/nfs/dbraw/zinc/81/93/20/630819320.db2.gz	BBXOTLXFECLFAX-ZMWSMAPVSA-N	0	0	193.246	0.978	10	30		ACEERN
C#CCONC(=O)c1[nH]cnc1CC	912450211	630819551	/nfs/dbraw/zinc/81/95/51/630819551.db2.gz	JRZWWHOVXKTZEK-UHFFFAOYSA-N	0	0	193.206	0.267	10	30		ACEERN
C=C1CN(C(=O)c2cn(C)c(=O)[nH]2)C1	912445431	630819604	/nfs/dbraw/zinc/81/96/04/630819604.db2.gz	KYJKUONVZVQQAJ-UHFFFAOYSA-N	0	0	193.206	0.138	10	30		ACEERN
C=C1CN(C(=O)Cn2ccnc2)C1	912447333	630819772	/nfs/dbraw/zinc/81/97/72/630819772.db2.gz	ZVQPPUZWQQANAE-UHFFFAOYSA-N	0	0	177.207	0.282	10	30		ACEERN
C=C1CN(C(=O)[C@@H](O)/C=C/C)C1	912445244	630819803	/nfs/dbraw/zinc/81/98/03/630819803.db2.gz	GZHIHHJUEOQTDW-RTMURIBGSA-N	0	0	167.208	0.322	10	30		ACEERN
C=C1CN(C(=O)c2nc(C)no2)C1	912447215	630819880	/nfs/dbraw/zinc/81/98/80/630819880.db2.gz	DLWHKEHKWNMUHP-UHFFFAOYSA-N	0	0	179.179	0.390	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CSC(=O)N2)C1	912446857	630819918	/nfs/dbraw/zinc/81/99/18/630819918.db2.gz	XGCIGVZSFLPQHQ-ZCFIWIBFSA-N	0	0	198.247	0.210	10	30		ACEERN
C=C1CN(C(=O)/C=C\[C@@H]2CCOC2)C1	912444790	630819925	/nfs/dbraw/zinc/81/99/25/630819925.db2.gz	BBXOTLXFECLFAX-MXQLGCADSA-N	0	0	193.246	0.978	10	30		ACEERN
C=C1CN(C(=O)c2ncc(C)o2)C1	912445066	630819934	/nfs/dbraw/zinc/81/99/34/630819934.db2.gz	FPENGYFANZPSTQ-UHFFFAOYSA-N	0	0	178.191	0.995	10	30		ACEERN
C=C1CN(C(=O)c2nccn2CC)C1	912447130	630819989	/nfs/dbraw/zinc/81/99/89/630819989.db2.gz	CAYGRFOUKVNVQT-UHFFFAOYSA-N	0	0	191.234	0.915	10	30		ACEERN
C=C1CN(C(=O)[C@H](O)/C=C/C)C1	912445243	630819996	/nfs/dbraw/zinc/81/99/96/630819996.db2.gz	GZHIHHJUEOQTDW-MPJRPATESA-N	0	0	167.208	0.322	10	30		ACEERN
C=C1CN(C(=O)c2coc(CO)c2)C1	912446212	630820002	/nfs/dbraw/zinc/82/00/02/630820002.db2.gz	SBURXDFSMZYRCU-UHFFFAOYSA-N	0	0	193.202	0.784	10	30		ACEERN
C=C1CN(C(=O)[C@H](O)C2CCC2)C1	912446511	630820053	/nfs/dbraw/zinc/82/00/53/630820053.db2.gz	UNQVCYSAAUPSSZ-SECBINFHSA-N	0	0	181.235	0.546	10	30		ACEERN
C=C1CN(C(=O)[C@@H](C)CC#N)C1	912447042	630820123	/nfs/dbraw/zinc/82/01/23/630820123.db2.gz	YDBPCVSOAKPQSF-QMMMGPOBSA-N	0	0	164.208	0.935	10	30		ACEERN
C=C1CN(C(=O)[C@H](C)CC#N)C1	912447035	630820128	/nfs/dbraw/zinc/82/01/28/630820128.db2.gz	YDBPCVSOAKPQSF-MRVPVSSYSA-N	0	0	164.208	0.935	10	30		ACEERN
C=C1CN(C(=O)[C@H]2CC(C)=NO2)C1	912445163	630820154	/nfs/dbraw/zinc/82/01/54/630820154.db2.gz	GRFQNKKIEFIBMW-MRVPVSSYSA-N	0	0	180.207	0.550	10	30		ACEERN
C#CCONC(=O)CCF	912450064	630820245	/nfs/dbraw/zinc/82/02/45/630820245.db2.gz	FWXLPSDONZFEJN-UHFFFAOYSA-N	0	0	145.133	0.027	10	30		ACEERN
C=C1CN(C(=O)[C@@H](O)/C=C\C)C1	912445246	630820339	/nfs/dbraw/zinc/82/03/39/630820339.db2.gz	GZHIHHJUEOQTDW-VEMNSZJBSA-N	0	0	167.208	0.322	10	30		ACEERN
C=C1CN(C(=O)[C@@H](O)C2CCC2)C1	912446512	630820510	/nfs/dbraw/zinc/82/05/10/630820510.db2.gz	UNQVCYSAAUPSSZ-VIFPVBQESA-N	0	0	181.235	0.546	10	30		ACEERN
C=C1CN(C(=O)/C=C/[C@H]2CCOC2)C1	912444791	630820668	/nfs/dbraw/zinc/82/06/68/630820668.db2.gz	BBXOTLXFECLFAX-PBKGFPTLSA-N	0	0	193.246	0.978	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CSC(=O)N2)C1	912446856	630820686	/nfs/dbraw/zinc/82/06/86/630820686.db2.gz	XGCIGVZSFLPQHQ-LURJTMIESA-N	0	0	198.247	0.210	10	30		ACEERN
C=C1CN(C(=O)[C@@H]2CCCN2C=O)C1	912445052	630820744	/nfs/dbraw/zinc/82/07/44/630820744.db2.gz	FKFISPZSHXAZAX-VIFPVBQESA-N	0	0	194.234	0.006	10	30		ACEERN
C=C1CN(C(=O)[C@H](O)/C=C\C)C1	912445245	630820896	/nfs/dbraw/zinc/82/08/96/630820896.db2.gz	GZHIHHJUEOQTDW-TUUFMJSCSA-N	0	0	167.208	0.322	10	30		ACEERN
CC#CC(=O)N[C@H]1C[C@@H](COC)C1	921355286	630820987	/nfs/dbraw/zinc/82/09/87/630820987.db2.gz	IBWHBOVFSHIXSI-DTORHVGOSA-N	0	0	181.235	0.551	10	30		ACEERN
C=C[C@H](O)C(=O)N[C@H]1C[C@@H](COC)C1	921357212	630821033	/nfs/dbraw/zinc/82/10/33/630821033.db2.gz	QOXAFNBOHGWKNH-YIZRAAEISA-N	0	0	199.250	0.075	10	30		ACEERN
CCN(C(=O)CCC(N)=O)[C@H](C)C#N	912687723	630821192	/nfs/dbraw/zinc/82/11/92/630821192.db2.gz	TVMUDCNUGQKIPW-SSDOTTSWSA-N	0	0	197.238	0.012	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(CC)[C@H](C)C#N	912687926	630821439	/nfs/dbraw/zinc/82/14/39/630821439.db2.gz	VXPWNYDLZGCJNK-XGLIGSBPSA-N	0	0	196.250	0.684	10	30		ACEERN
CCN(C(=O)CCC(N)=O)[C@@H](C)C#N	912687724	630821533	/nfs/dbraw/zinc/82/15/33/630821533.db2.gz	TVMUDCNUGQKIPW-ZETCQYMHSA-N	0	0	197.238	0.012	10	30		ACEERN
C=CCCONC(=O)CC1COC1	912627641	630821688	/nfs/dbraw/zinc/82/16/88/630821688.db2.gz	HYBNATMVRHRDSA-UHFFFAOYSA-N	0	0	185.223	0.647	10	30		ACEERN
CCN(C(=O)CC(=O)OC)[C@H](C)C#N	912687094	630821996	/nfs/dbraw/zinc/82/19/96/630821996.db2.gz	IQUQXIZDHGJVPD-SSDOTTSWSA-N	0	0	198.222	0.310	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(CC)[C@H](C)C#N	912687925	630822017	/nfs/dbraw/zinc/82/20/17/630822017.db2.gz	VXPWNYDLZGCJNK-OGSWXMBVSA-N	0	0	196.250	0.684	10	30		ACEERN
C=CCCONC(=O)CCF	912627927	630822120	/nfs/dbraw/zinc/82/21/20/630822120.db2.gz	OVZFDKYCMQFKDX-UHFFFAOYSA-N	0	0	161.176	0.970	10	30		ACEERN
C=C[C@H](CO)NC(=O)CCF	912715953	630822195	/nfs/dbraw/zinc/82/21/95/630822195.db2.gz	AFJNLMGSMSFWTQ-ZCFIWIBFSA-N	0	0	161.176	0.009	10	30		ACEERN
CCN(C(=O)CC(=O)OC)[C@@H](C)C#N	912687095	630822797	/nfs/dbraw/zinc/82/27/97/630822797.db2.gz	IQUQXIZDHGJVPD-ZETCQYMHSA-N	0	0	198.222	0.310	10	30		ACEERN
C/C=C\[C@H](O)C(=O)N(CC)[C@@H](C)C#N	912687924	630822849	/nfs/dbraw/zinc/82/28/49/630822849.db2.gz	VXPWNYDLZGCJNK-LOJJWDKESA-N	0	0	196.250	0.684	10	30		ACEERN
C/C=C/[C@H](O)C(=O)N(CC)[C@@H](C)C#N	912687923	630822918	/nfs/dbraw/zinc/82/29/18/630822918.db2.gz	VXPWNYDLZGCJNK-AIZLHNLISA-N	0	0	196.250	0.684	10	30		ACEERN
Cc1[nH]nc(NC(=O)CCF)c1C#N	912833580	630823597	/nfs/dbraw/zinc/82/35/97/630823597.db2.gz	XDMLPVLRBNONAW-UHFFFAOYSA-N	0	0	196.185	0.888	10	30		ACEERN
N#Cc1cnn(C(=O)CCF)c1N	912833275	630824032	/nfs/dbraw/zinc/82/40/32/630824032.db2.gz	LBUKLLZZNNMXIE-UHFFFAOYSA-N	0	0	182.158	0.337	10	30		ACEERN
COc1cncc(NC(=O)CC#N)n1	912833692	630825356	/nfs/dbraw/zinc/82/53/56/630825356.db2.gz	ATUXZFDFFSWTMO-UHFFFAOYSA-N	0	0	192.178	0.337	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)c1nnc[nH]1	233293140	630825804	/nfs/dbraw/zinc/82/58/04/630825804.db2.gz	FSAKRMDRMBHCIC-ZETCQYMHSA-N	0	0	192.222	0.336	10	30		ACEERN
C#C[C@@H](CCC)NS(C)(=O)=O	233295431	630825814	/nfs/dbraw/zinc/82/58/14/630825814.db2.gz	ALRGXPRGTFFSKA-ZETCQYMHSA-N	0	0	175.253	0.338	10	30		ACEERN
C#CCN(C)C(=O)COCCC	233220967	630826159	/nfs/dbraw/zinc/82/61/59/630826159.db2.gz	GBPLTGXKLBOQDO-UHFFFAOYSA-N	0	0	169.224	0.505	10	30		ACEERN
C#C[C@H](CCC)NC(=O)c1nnc[nH]1	233355946	630827940	/nfs/dbraw/zinc/82/79/40/630827940.db2.gz	FSAKRMDRMBHCIC-SSDOTTSWSA-N	0	0	192.222	0.336	10	30		ACEERN
CC[C@@H](C#N)C(=O)NC1CC(OC)C1	233830821	630828707	/nfs/dbraw/zinc/82/87/07/630828707.db2.gz	KHIOGJNMTJZFBU-UEJVZZJDSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CC[C@@H](COC)NC(=O)CCF	913348804	630829134	/nfs/dbraw/zinc/82/91/34/630829134.db2.gz	WVVAGYMMAYNOTC-QMMMGPOBSA-N	0	0	187.214	0.501	10	30		ACEERN
CC#CC(=O)N(CC)CC(=O)OC	233457430	630829217	/nfs/dbraw/zinc/82/92/17/630829217.db2.gz	DRJSQJVEYRJRJJ-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
C#CC[C@H](COC)NC(=O)CCF	913348803	630829218	/nfs/dbraw/zinc/82/92/18/630829218.db2.gz	WVVAGYMMAYNOTC-MRVPVSSYSA-N	0	0	187.214	0.501	10	30		ACEERN
CC#CC(=O)N(CC)CCC(=O)OC	233458305	630829390	/nfs/dbraw/zinc/82/93/90/630829390.db2.gz	CJJYDJAUOGTEKL-UHFFFAOYSA-N	0	0	197.234	0.421	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@H]1CC	233938638	630830052	/nfs/dbraw/zinc/83/00/52/630830052.db2.gz	DEVPZOLFXFVHKR-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCCNC(=O)CC[C@@H](C)OC	164032406	630830195	/nfs/dbraw/zinc/83/01/95/630830195.db2.gz	PJZLXYWPGHKBMF-SECBINFHSA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCN(C)C(=O)[C@H]1CCO[C@H]1CC	233927822	630830414	/nfs/dbraw/zinc/83/04/14/630830414.db2.gz	HQFJGOYPOLWUHW-UWVGGRQHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@@H](CC)NC(=O)C(C)(C)OC	233901477	630830650	/nfs/dbraw/zinc/83/06/50/630830650.db2.gz	CCSLCPQVMKYCLZ-QMMMGPOBSA-N	0	0	183.251	0.939	10	30		ACEERN
C#CCCNC(=O)CC[C@H](C)OC	164032345	630830663	/nfs/dbraw/zinc/83/06/63/630830663.db2.gz	PJZLXYWPGHKBMF-VIFPVBQESA-N	0	0	183.251	0.941	10	30		ACEERN
C#C[C@@H](CC)N[C@@H](C(=O)OC)C1CC1	233898183	630830675	/nfs/dbraw/zinc/83/06/75/630830675.db2.gz	HYVKHUBIFJLEPY-VHSXEESVSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H](CC)N[C@H](C(=O)OC)C1CC1	233896390	630830962	/nfs/dbraw/zinc/83/09/62/630830962.db2.gz	HYVKHUBIFJLEPY-UWVGGRQHSA-N	0	0	195.262	0.939	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)NCCC#N	233938659	630831015	/nfs/dbraw/zinc/83/10/15/630831015.db2.gz	KWXFIWGJUUGGMC-IUCAKERBSA-N	0	0	196.250	0.831	10	30		ACEERN
CC[C@@H]1OCC[C@@H]1C(=O)N(C)CC#N	233927830	630831050	/nfs/dbraw/zinc/83/10/50/630831050.db2.gz	VFYMLFJAITYSGJ-IUCAKERBSA-N	0	0	196.250	0.783	10	30		ACEERN
CCCOCC(=O)NCCC#N	222241688	630832737	/nfs/dbraw/zinc/83/27/37/630832737.db2.gz	FUIZOVXXVRTFAQ-UHFFFAOYSA-N	0	0	170.212	0.443	10	30		ACEERN
C=CCNC(=O)c1nc(C)ns1	238867889	630833321	/nfs/dbraw/zinc/83/33/21/630833321.db2.gz	METLESHIQYPNLI-UHFFFAOYSA-N	0	0	183.236	0.762	10	30		ACEERN
C#CCN(C)C(=O)COC(C)C	156786394	630833959	/nfs/dbraw/zinc/83/39/59/630833959.db2.gz	GFFSDDANLQJAOY-UHFFFAOYSA-N	0	0	169.224	0.503	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCSC1	70005181	630834884	/nfs/dbraw/zinc/83/48/84/630834884.db2.gz	XUDAIJWZHAHDKQ-QMMMGPOBSA-N	0	0	183.276	0.879	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCSC1	70005178	630834950	/nfs/dbraw/zinc/83/49/50/630834950.db2.gz	XUDAIJWZHAHDKQ-MRVPVSSYSA-N	0	0	183.276	0.879	10	30		ACEERN
C#CCNS(=O)(=O)CC(C)C	70649962	630835409	/nfs/dbraw/zinc/83/54/09/630835409.db2.gz	FMEDCKUJSHSYQD-UHFFFAOYSA-N	0	0	175.253	0.195	10	30		ACEERN
CCOC(=O)[C@@H]1CCC(O)=C(C=O)C1	156803447	630837486	/nfs/dbraw/zinc/83/74/86/630837486.db2.gz	VTTTYLBHPPMLHX-SFYZADRCSA-N	0	0	198.218	0.734	10	30		ACEERN
C#CCCNC(=O)c1cc(CC)n[nH]1	733288809	630838398	/nfs/dbraw/zinc/83/83/98/630838398.db2.gz	XGFFHUWFKBSKEL-UHFFFAOYSA-N	0	0	191.234	0.725	10	30		ACEERN
C#CCCNC(=O)COC(C)(C)C	165074780	630838430	/nfs/dbraw/zinc/83/84/30/630838430.db2.gz	AFFSMTIBXCJYNC-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
CCOC(=O)[C@H]1CCC(O)=C(C=O)C1	156803595	630838457	/nfs/dbraw/zinc/83/84/57/630838457.db2.gz	VTTTYLBHPPMLHX-YUMQZZPRSA-N	0	0	198.218	0.734	10	30		ACEERN
CCOC(=O)[C@@H]1CCC(O)=C(C=O)C1	156803723	630838538	/nfs/dbraw/zinc/83/85/38/630838538.db2.gz	VTTTYLBHPPMLHX-HTQZYQBOSA-N	0	0	198.218	0.734	10	30		ACEERN
C#CC(=O)Nc1ccc(C)cn1	82266251	630839012	/nfs/dbraw/zinc/83/90/12/630839012.db2.gz	DGVFFCCXFOVDSY-UHFFFAOYSA-N	0	0	160.176	0.962	10	30		ACEERN
C#CCCNC(=O)[C@H](C)NC(=O)CC	733287368	630839124	/nfs/dbraw/zinc/83/91/24/630839124.db2.gz	DQCBYKHCGXSBOO-QMMMGPOBSA-N	0	0	196.250	0.041	10	30		ACEERN
C#CC(=O)N(C)CCc1ccncc1	82266310	630839567	/nfs/dbraw/zinc/83/95/67/630839567.db2.gz	BAMMGHCZKGMBTL-UHFFFAOYSA-N	0	0	188.230	0.716	10	30		ACEERN
CCOC(=O)[C@H]1CCC(O)=C(C=O)C1	156803878	630839656	/nfs/dbraw/zinc/83/96/56/630839656.db2.gz	VTTTYLBHPPMLHX-JGVFFNPUSA-N	0	0	198.218	0.734	10	30		ACEERN
C#CC(=O)Nc1nnc(CC)s1	82266302	630840397	/nfs/dbraw/zinc/84/03/97/630840397.db2.gz	BEOWZQGFVKCWDW-UHFFFAOYSA-N	0	0	181.220	0.672	10	30		ACEERN
C#CCCNC(=O)[C@@H](C)NC(=O)CC	733287367	630839882	/nfs/dbraw/zinc/83/98/82/630839882.db2.gz	DQCBYKHCGXSBOO-MRVPVSSYSA-N	0	0	196.250	0.041	10	30		ACEERN
C#CC(=O)N1CCC(C)CC1	82266234	630840027	/nfs/dbraw/zinc/84/00/27/630840027.db2.gz	DCDLQOAQOVTZGS-UHFFFAOYSA-N	0	0	151.209	0.878	10	30		ACEERN
C#CCCNC(=O)c1c[nH]nc1CC	733288504	630840033	/nfs/dbraw/zinc/84/00/33/630840033.db2.gz	OMOXKIQBBNSOCV-UHFFFAOYSA-N	0	0	191.234	0.725	10	30		ACEERN
C#CC(=O)NCc1ccc(OC)cc1	82266315	630840252	/nfs/dbraw/zinc/84/02/52/630840252.db2.gz	FBWYOSSCLKAQAH-UHFFFAOYSA-N	0	0	189.214	0.945	10	30		ACEERN
CCN(CCC#N)CN1CCCC1=O	733292838	630840368	/nfs/dbraw/zinc/84/03/68/630840368.db2.gz	CZPBCVBKVRWSOZ-UHFFFAOYSA-N	0	0	195.266	0.802	10	30		ACEERN
C#CCCNC(=O)CCC(=O)NCC	733287550	630840376	/nfs/dbraw/zinc/84/03/76/630840376.db2.gz	HYTMTHYTTPLYOM-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
C#CCCNC(=O)CNC(=O)CCC	733287498	630840460	/nfs/dbraw/zinc/84/04/60/630840460.db2.gz	GIQHJGHZCMYMMP-UHFFFAOYSA-N	0	0	196.250	0.042	10	30		ACEERN
C#CCCNC(=O)NCC[C@H](C)OC	733347143	630841650	/nfs/dbraw/zinc/84/16/50/630841650.db2.gz	OHDIQIHAGOTPSO-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#C[C@H](C)NC(=O)CCSC	165300394	630841919	/nfs/dbraw/zinc/84/19/19/630841919.db2.gz	KEPVFQOMZZDPBJ-ZETCQYMHSA-N	0	0	171.265	0.877	10	30		ACEERN
C#C[C@@H](C)NC(=O)CCOCC	165238973	630842047	/nfs/dbraw/zinc/84/20/47/630842047.db2.gz	GNUMXDRUELAWIN-MRVPVSSYSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCNC(=O)NC[C@@H](C)COC	733347285	630842055	/nfs/dbraw/zinc/84/20/55/630842055.db2.gz	SSWMPKCBQKXKJJ-SECBINFHSA-N	0	0	198.266	0.591	10	30		ACEERN
C#CCCNC(=O)NCCCOCC	733335920	630842346	/nfs/dbraw/zinc/84/23/46/630842346.db2.gz	HZSSRHMQFKTVNI-UHFFFAOYSA-N	0	0	198.266	0.736	10	30		ACEERN
C#CCCn1nc(C)ccc1=O	82496788	630842571	/nfs/dbraw/zinc/84/25/71/630842571.db2.gz	AOZQZJVQDIJKOZ-UHFFFAOYSA-N	0	0	162.192	0.575	10	30		ACEERN
C#CCCNC(=O)NC[C@H](C)COC	733347286	630842667	/nfs/dbraw/zinc/84/26/67/630842667.db2.gz	SSWMPKCBQKXKJJ-VIFPVBQESA-N	0	0	198.266	0.591	10	30		ACEERN
C#C[C@H](C)NC(=O)CCOCC	165238888	630842672	/nfs/dbraw/zinc/84/26/72/630842672.db2.gz	GNUMXDRUELAWIN-QMMMGPOBSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCNC(=O)N[C@H](C)CCOC	733343847	630842689	/nfs/dbraw/zinc/84/26/89/630842689.db2.gz	YQNBJKHOCSAKET-SECBINFHSA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCCNC(=O)NCC[C@@H](C)OC	733347142	630842886	/nfs/dbraw/zinc/84/28/86/630842886.db2.gz	OHDIQIHAGOTPSO-SECBINFHSA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCCNC(=O)N[C@@H](C)CCOC	733343848	630843317	/nfs/dbraw/zinc/84/33/17/630843317.db2.gz	YQNBJKHOCSAKET-VIFPVBQESA-N	0	0	198.266	0.734	10	30		ACEERN
C#CCCNC(=O)NCC1(C)COC1	733348563	630843488	/nfs/dbraw/zinc/84/34/88/630843488.db2.gz	PQWJEWSJVVHDOY-UHFFFAOYSA-N	0	0	196.250	0.345	10	30		ACEERN
C#CCCNC(=O)NC1CCOCC1	733342529	630843635	/nfs/dbraw/zinc/84/36/35/630843635.db2.gz	YUTWYRVZTPLQHS-UHFFFAOYSA-N	0	0	196.250	0.488	10	30		ACEERN
C#CCCn1ccsc1=O	82496801	630843884	/nfs/dbraw/zinc/84/38/84/630843884.db2.gz	AOJFSIVNNZEJIW-UHFFFAOYSA-N	0	0	153.206	0.933	10	30		ACEERN
C#CCCNC(=O)NCCCCOC	733339435	630844016	/nfs/dbraw/zinc/84/40/16/630844016.db2.gz	MOEUSBQMJBVKHO-UHFFFAOYSA-N	0	0	198.266	0.736	10	30		ACEERN
C#CCCNC(=O)Nc1ccncc1	733335465	630844030	/nfs/dbraw/zinc/84/40/30/630844030.db2.gz	BCFBXAGFRIAJAU-UHFFFAOYSA-N	0	0	189.218	0.648	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H]1CCCOC1	112445729	630845684	/nfs/dbraw/zinc/84/56/84/630845684.db2.gz	GEFFXOUJIGJPOF-SNVBAGLBSA-N	0	0	195.262	0.895	10	30		ACEERN
CCc1cc(C#N)n[nH]1	83267297	630845705	/nfs/dbraw/zinc/84/57/05/630845705.db2.gz	GIOKUVXDWGQCRF-UHFFFAOYSA-N	0	0	121.143	0.844	10	30		ACEERN
C=CCOC(=O)c1cn(C)nn1	82951911	630847311	/nfs/dbraw/zinc/84/73/11/630847311.db2.gz	APWXQQPQOWNSLV-UHFFFAOYSA-N	0	0	167.168	0.158	10	30		ACEERN
C#CCN(CC)C(=O)[C@H]1CCCOC1	112445731	630847423	/nfs/dbraw/zinc/84/74/23/630847423.db2.gz	GEFFXOUJIGJPOF-JTQLQIEISA-N	0	0	195.262	0.895	10	30		ACEERN
CC#CC(=O)N(C)CC(=O)OCC	225902422	630849465	/nfs/dbraw/zinc/84/94/65/630849465.db2.gz	GINOZMCOUJNLQY-UHFFFAOYSA-N	0	0	183.207	0.031	10	30		ACEERN
N#C[C@H](NC(=O)C1=COCC1)C1CC1	734128030	630849524	/nfs/dbraw/zinc/84/95/24/630849524.db2.gz	AFOGIJRUCPERES-VIFPVBQESA-N	0	0	192.218	0.709	10	30		ACEERN
N#C[C@@H](NC(=O)C1=COCC1)C1CC1	734128029	630849623	/nfs/dbraw/zinc/84/96/23/630849623.db2.gz	AFOGIJRUCPERES-SECBINFHSA-N	0	0	192.218	0.709	10	30		ACEERN
N/C(=N\O)c1cnsc1	167819717	630850554	/nfs/dbraw/zinc/85/05/54/630850554.db2.gz	QSWZGDQQCAFTRC-UHFFFAOYSA-N	0	0	143.171	0.238	10	30		ACEERN
C#CCOC(=O)c1ccc(C#N)nc1	734601376	630851318	/nfs/dbraw/zinc/85/13/18/630851318.db2.gz	SORRFVXQVSKUSY-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
CC1(C#N)CN([C@H]2CCCNC2=O)C1	593985219	630851516	/nfs/dbraw/zinc/85/15/16/630851516.db2.gz	TZGUSOIVPGWCLO-QMMMGPOBSA-N	0	0	193.250	0.110	10	30		ACEERN
C#CCNC(=O)c1ccc(C#N)nc1	734417907	630852291	/nfs/dbraw/zinc/85/22/91/630852291.db2.gz	GFERSYQAGAWFBB-UHFFFAOYSA-N	0	0	185.186	0.316	10	30		ACEERN
CCONC(=O)c1ccc(C#N)nc1	734422035	630852817	/nfs/dbraw/zinc/85/28/17/630852817.db2.gz	OALXCMYEFHPYDX-UHFFFAOYSA-N	0	0	191.190	0.635	10	30		ACEERN
N#CCCCn1ncc([N+](=O)[O-])n1	59377983	630852888	/nfs/dbraw/zinc/85/28/88/630852888.db2.gz	ZUAKUQFAYDMETD-UHFFFAOYSA-N	0	0	181.155	0.490	10	30		ACEERN
C#CCn1cnc([N+](=O)[O-])c1	196712005	630857196	/nfs/dbraw/zinc/85/71/96/630857196.db2.gz	CYLSSVQQXPIMAA-UHFFFAOYSA-N	0	0	151.125	0.425	10	30		ACEERN
O=C1CCCN1N=Cc1cncnc1	814891733	630853212	/nfs/dbraw/zinc/85/32/12/630853212.db2.gz	RKQUYAGASAMMNV-UHFFFAOYSA-N	0	0	190.206	0.433	10	30		ACEERN
N#Cc1ccc(C(=O)OCCO)cn1	734599733	630853404	/nfs/dbraw/zinc/85/34/04/630853404.db2.gz	OOJANYTZAGAZRN-UHFFFAOYSA-N	0	0	192.174	0.102	10	30		ACEERN
N#CCOC(=O)/C=C/c1cnccn1	735936582	630853616	/nfs/dbraw/zinc/85/36/16/630853616.db2.gz	QBUNWVXWNVQBAD-OWOJBTEDSA-N	0	0	189.174	0.557	10	30		ACEERN
N#CCOC(=O)c1ccc(C#N)nc1	734601290	630853894	/nfs/dbraw/zinc/85/38/94/630853894.db2.gz	QQCIQNVNFZYWKH-UHFFFAOYSA-N	0	0	187.158	0.634	10	30		ACEERN
C#CC(=O)N(C)CCCCCO	227097424	630855407	/nfs/dbraw/zinc/85/54/07/630855407.db2.gz	HYCVWMDKSMRPPO-UHFFFAOYSA-N	0	0	169.224	0.241	10	30		ACEERN
CCN/N=C1\C(=O)Nc2ccccc21	59434966	630855705	/nfs/dbraw/zinc/85/57/05/630855705.db2.gz	LNOLHBWKLCNTFU-UHFFFAOYSA-N	0	0	189.218	0.952	10	30		ACEERN
COC(=O)[C@@H]1CN(CCC#N)C[C@@H]1C	227753439	630858095	/nfs/dbraw/zinc/85/80/95/630858095.db2.gz	XWWUGGSFNKTARP-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
COC(=O)[C@@H]1CN(CC#N)C[C@@H]1C	227751825	630858550	/nfs/dbraw/zinc/85/85/50/630858550.db2.gz	YVTUALDPIPKFSI-JGVFFNPUSA-N	0	0	182.223	0.251	10	30		ACEERN
N#CCCNC(=O)/C=C/C1CC1	253458537	630861053	/nfs/dbraw/zinc/86/10/53/630861053.db2.gz	DTNZLZMIKDEVIW-SNAWJCMRSA-N	0	0	164.208	0.982	10	30		ACEERN
C[C@]1(C(=O)NO)CCCO1	87230200	630861448	/nfs/dbraw/zinc/86/14/48/630861448.db2.gz	OSEYYTTVCKCJNR-ZCFIWIBFSA-N	0	0	145.158	0.061	10	30		ACEERN
C/C=C\C(=O)N(C)CCC#N	228133577	630861790	/nfs/dbraw/zinc/86/17/90/630861790.db2.gz	GTWOZMKNVOKHIA-HYXAFXHYSA-N	0	0	152.197	0.935	10	30		ACEERN
C[C@H](O)[C@H](C)Nc1cc(C#N)ncn1	306379038	630861973	/nfs/dbraw/zinc/86/19/73/630861973.db2.gz	NUGISZQUKWWQGH-BQBZGAKWSA-N	0	0	192.222	0.529	10	30		ACEERN
C[C@@H](O)[C@@H](C)Nc1cc(C#N)ncn1	306379041	630862055	/nfs/dbraw/zinc/86/20/55/630862055.db2.gz	NUGISZQUKWWQGH-RNFRBKRXSA-N	0	0	192.222	0.529	10	30		ACEERN
CC(C)[C@@H](O)Cn1cc(C#N)cn1	306330117	630862082	/nfs/dbraw/zinc/86/20/82/630862082.db2.gz	DNBZPQKVPVVSCT-VIFPVBQESA-N	0	0	179.223	0.772	10	30		ACEERN
COC(=O)C#Cc1cccc(N)c1	585143711	630862797	/nfs/dbraw/zinc/86/27/97/630862797.db2.gz	IGTUCLNXTKJUPH-UHFFFAOYSA-N	0	0	175.187	0.793	10	30		ACEERN
COC(=O)C#Cc1nncs1	585143691	630862948	/nfs/dbraw/zinc/86/29/48/630862948.db2.gz	GTUKPUQXJJPNRP-UHFFFAOYSA-N	0	0	168.177	0.063	10	30		ACEERN
CC(C)C#CC(=O)N1C[C@H]2C[C@@]2(O)C1	921900764	630862954	/nfs/dbraw/zinc/86/29/54/630862954.db2.gz	KLHZAXBVTZGPQQ-MWLCHTKSSA-N	0	0	193.246	0.239	10	30		ACEERN
C=CCNC(=O)N1C[C@H]2C[C@H]2C1	170282599	630863345	/nfs/dbraw/zinc/86/33/45/630863345.db2.gz	VGMILAHAYIUFHY-OCAPTIKFSA-N	0	0	166.224	0.834	10	30		ACEERN
CC(C)C#CC(=O)N1C[C@@H]2C[C@]2(O)C1	921900767	630863441	/nfs/dbraw/zinc/86/34/41/630863441.db2.gz	KLHZAXBVTZGPQQ-ONGXEEELSA-N	0	0	193.246	0.239	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@H]2C[C@@]2(O)C1	921903879	630864029	/nfs/dbraw/zinc/86/40/29/630864029.db2.gz	BHYVRIFTRGTDCE-NQMVMOMDSA-N	0	0	194.234	0.129	10	30		ACEERN
C[C@H](CC#N)C(=O)N1C[C@@H]2C[C@]2(O)C1	921903880	630864141	/nfs/dbraw/zinc/86/41/41/630864141.db2.gz	BHYVRIFTRGTDCE-WEDXCCLWSA-N	0	0	194.234	0.129	10	30		ACEERN
CC#CC(=O)N1[C@@H](C)CC[C@H]1CO	922007197	630864743	/nfs/dbraw/zinc/86/47/43/630864743.db2.gz	MEUSNYBGHPRDHX-IUCAKERBSA-N	0	0	181.235	0.382	10	30		ACEERN
C[C@H]1CC[C@@H](CO)N1C(=O)[C@H](C)C#N	921997462	630864791	/nfs/dbraw/zinc/86/47/91/630864791.db2.gz	VOWQFQWRGQKVEX-VGMNWLOBSA-N	0	0	196.250	0.518	10	30		ACEERN
C[C@@H](C#N)C(=O)N1[C@@H](C)CC[C@H]1CO	921997461	630865405	/nfs/dbraw/zinc/86/54/05/630865405.db2.gz	VOWQFQWRGQKVEX-CIUDSAMLSA-N	0	0	196.250	0.518	10	30		ACEERN
C#CCC1(NS(C)(=O)=O)CCC1	922047965	630865467	/nfs/dbraw/zinc/86/54/67/630865467.db2.gz	RKZRUFJJTDWQRC-UHFFFAOYSA-N	0	0	187.264	0.482	10	30		ACEERN
C[C@@H]1CC[C@H](CO)N1C(=O)CC#N	922003381	630866387	/nfs/dbraw/zinc/86/63/87/630866387.db2.gz	GHXPNEVCASUIFN-HTQZYQBOSA-N	0	0	182.223	0.272	10	30		ACEERN
C#C[C@H](C)N[C@H](C(=O)OC)C1CC1	229406509	630866888	/nfs/dbraw/zinc/86/68/88/630866888.db2.gz	MXQSEXKEPIFMLF-CBAPKCEASA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](CC)NCc1nccn1C	229530786	630867066	/nfs/dbraw/zinc/86/70/66/630867066.db2.gz	PHHUBVXYHZYDNK-SECBINFHSA-N	0	0	177.251	0.922	10	30		ACEERN
C#CC(=O)NC1(C#C)CCCC1	922214242	630867156	/nfs/dbraw/zinc/86/71/56/630867156.db2.gz	GRVDHBBSASOTHY-UHFFFAOYSA-N	0	0	161.204	0.682	10	30		ACEERN
C#C[C@@H](C)N[C@@H](C(=O)OC)C1CC1	229406477	630867215	/nfs/dbraw/zinc/86/72/15/630867215.db2.gz	MXQSEXKEPIFMLF-VXNVDRBHSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@@H](CC)NCc1nccn1C	229530776	630867516	/nfs/dbraw/zinc/86/75/16/630867516.db2.gz	PHHUBVXYHZYDNK-VIFPVBQESA-N	0	0	177.251	0.922	10	30		ACEERN
C#C[C@@H](C)N[C@H](C(=O)OC)C1CC1	229406500	630867555	/nfs/dbraw/zinc/86/75/55/630867555.db2.gz	MXQSEXKEPIFMLF-APPZFPTMSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@H](C)N[C@@H](C(=O)OC)C1CC1	229406491	630867919	/nfs/dbraw/zinc/86/79/19/630867919.db2.gz	MXQSEXKEPIFMLF-IONNQARKSA-N	0	0	181.235	0.549	10	30		ACEERN
N#CCCNC(=O)NCC1CSC1	922229423	630867944	/nfs/dbraw/zinc/86/79/44/630867944.db2.gz	QGJVVXBKTGFROG-UHFFFAOYSA-N	0	0	199.279	0.562	10	30		ACEERN
C#CC1(NC(=O)[C@H](O)C=C)CCCC1	922217019	630868902	/nfs/dbraw/zinc/86/89/02/630868902.db2.gz	CFYQQYLQSQQFIR-SECBINFHSA-N	0	0	193.246	0.596	10	30		ACEERN
C=CCN1CC(=O)N(C2CC2)C1=O	86138976	630868913	/nfs/dbraw/zinc/86/89/13/630868913.db2.gz	QZKSSKGOJFOEHO-UHFFFAOYSA-N	0	0	180.207	0.599	10	30		ACEERN
C#CC1(NC(=O)[C@@H](C)O)CCCC1	922215890	630868962	/nfs/dbraw/zinc/86/89/62/630868962.db2.gz	JVPBAXOXIXLHTN-MRVPVSSYSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CC1(NC(=O)CO)CCCC1	922217499	630869089	/nfs/dbraw/zinc/86/90/89/630869089.db2.gz	RNPLIPBGQICMQE-UHFFFAOYSA-N	0	0	167.208	0.041	10	30		ACEERN
C#CC1(NC(=O)[C@@H](O)C=C)CCCC1	922217020	630869607	/nfs/dbraw/zinc/86/96/07/630869607.db2.gz	CFYQQYLQSQQFIR-VIFPVBQESA-N	0	0	193.246	0.596	10	30		ACEERN
C#CC1(NC(=O)[C@H](C)O)CCCC1	922215891	630869779	/nfs/dbraw/zinc/86/97/79/630869779.db2.gz	JVPBAXOXIXLHTN-QMMMGPOBSA-N	0	0	181.235	0.429	10	30		ACEERN
C#CC1(NC(=O)CC#N)CCCC1	922216924	630870106	/nfs/dbraw/zinc/87/01/06/630870106.db2.gz	ZSBRXQLQBSMLDI-UHFFFAOYSA-N	0	0	176.219	0.962	10	30		ACEERN
O=C(C#CC1CC1)N1CC=C[C@H]1CO	922282570	630870773	/nfs/dbraw/zinc/87/07/73/630870773.db2.gz	VSOYULKMKPUOFZ-JTQLQIEISA-N	0	0	191.230	0.159	10	30		ACEERN
C#CCCCCNC(=O)C#CC	229645356	630870861	/nfs/dbraw/zinc/87/08/61/630870861.db2.gz	ASOFFUSSMISDTG-UHFFFAOYSA-N	0	0	163.220	0.929	10	30		ACEERN
C#CCCCC(=O)N1CC=C[C@@H]1CO	922275068	630871617	/nfs/dbraw/zinc/87/16/17/630871617.db2.gz	ALYMCIVDXSEATB-SNVBAGLBSA-N	0	0	193.246	0.549	10	30		ACEERN
N#CCCCC(=O)N1CC=C[C@H]1CO	922278206	630872014	/nfs/dbraw/zinc/87/20/14/630872014.db2.gz	GZMMOYBYASLZGO-VIFPVBQESA-N	0	0	194.234	0.440	10	30		ACEERN
CC(C)C#CC(=O)N1CC=C[C@@H]1CO	922282369	630872084	/nfs/dbraw/zinc/87/20/84/630872084.db2.gz	STRCEXBAZBCLDF-SNVBAGLBSA-N	0	0	193.246	0.405	10	30		ACEERN
N#CCCCC(=O)N1CC=C[C@@H]1CO	922278201	630872279	/nfs/dbraw/zinc/87/22/79/630872279.db2.gz	GZMMOYBYASLZGO-SECBINFHSA-N	0	0	194.234	0.440	10	30		ACEERN
O=C(C#CC1CC1)N1CC=C[C@@H]1CO	922282571	630872338	/nfs/dbraw/zinc/87/23/38/630872338.db2.gz	VSOYULKMKPUOFZ-SNVBAGLBSA-N	0	0	191.230	0.159	10	30		ACEERN
C=CCCC(=O)N1CC=C[C@H]1CO	922266496	630872345	/nfs/dbraw/zinc/87/23/45/630872345.db2.gz	ISKIMRBGVDSRJO-VIFPVBQESA-N	0	0	181.235	0.712	10	30		ACEERN
C#CCCCC(=O)N1CC=C[C@H]1CO	922275063	630872576	/nfs/dbraw/zinc/87/25/76/630872576.db2.gz	ALYMCIVDXSEATB-JTQLQIEISA-N	0	0	193.246	0.549	10	30		ACEERN
CC(C)C#CC(=O)N1CC=C[C@H]1CO	922282367	630872804	/nfs/dbraw/zinc/87/28/04/630872804.db2.gz	STRCEXBAZBCLDF-JTQLQIEISA-N	0	0	193.246	0.405	10	30		ACEERN
C=CCCC(=O)N1CC=C[C@@H]1CO	922266495	630872842	/nfs/dbraw/zinc/87/28/42/630872842.db2.gz	ISKIMRBGVDSRJO-SECBINFHSA-N	0	0	181.235	0.712	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC=C[C@@H]1CO	922285615	630873380	/nfs/dbraw/zinc/87/33/80/630873380.db2.gz	QKIMWWVNRJEZJW-RKDXNWHRSA-N	0	0	194.234	0.295	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC=C[C@@H]1CO	922285553	630873491	/nfs/dbraw/zinc/87/34/91/630873491.db2.gz	PGWLGYQBWRNJGW-DTWKUNHWSA-N	0	0	194.234	0.295	10	30		ACEERN
N#Cc1cnc(SC2COC2)cn1	86195186	630873571	/nfs/dbraw/zinc/87/35/71/630873571.db2.gz	LUGLIMOJBCFYQD-UHFFFAOYSA-N	0	0	193.231	0.839	10	30		ACEERN
Cn1cc(NC(=O)C#CC2CC2)nn1	922487717	630873736	/nfs/dbraw/zinc/87/37/36/630873736.db2.gz	PLZPRBYGVUKRMF-UHFFFAOYSA-N	0	0	190.206	0.167	10	30		ACEERN
CC[C@@H](C#N)C(=O)N1CC=C[C@H]1CO	922285554	630873872	/nfs/dbraw/zinc/87/38/72/630873872.db2.gz	PGWLGYQBWRNJGW-IUCAKERBSA-N	0	0	194.234	0.295	10	30		ACEERN
C#CC(=O)NC1CCC2(CC1)COC2	922548857	630874323	/nfs/dbraw/zinc/87/43/23/630874323.db2.gz	ZUOINTHVEGEOLF-UHFFFAOYSA-N	0	0	193.246	0.695	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC=C[C@H]1CO	922285612	630873970	/nfs/dbraw/zinc/87/39/70/630873970.db2.gz	QKIMWWVNRJEZJW-BDAKNGLRSA-N	0	0	194.234	0.295	10	30		ACEERN
C#CC(=O)N[C@@H]1CCC[C@]12CCCO2	922309075	630874071	/nfs/dbraw/zinc/87/40/71/630874071.db2.gz	HJHKZALTXKEZHH-KOLCDFICSA-N	0	0	193.246	0.838	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)N[C@@H]1C[C@H]1C	922394814	630874592	/nfs/dbraw/zinc/87/45/92/630874592.db2.gz	QICOLMDCYGWPAH-HRDYMLBCSA-N	0	0	196.250	0.078	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC=C[C@@H]1CO	922285555	630874743	/nfs/dbraw/zinc/87/47/43/630874743.db2.gz	PGWLGYQBWRNJGW-RKDXNWHRSA-N	0	0	194.234	0.295	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC=C[C@@H]1CO	922285613	630874874	/nfs/dbraw/zinc/87/48/74/630874874.db2.gz	QKIMWWVNRJEZJW-DTWKUNHWSA-N	0	0	194.234	0.295	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC=C[C@H]1CO	922285614	630875230	/nfs/dbraw/zinc/87/52/30/630875230.db2.gz	QKIMWWVNRJEZJW-IUCAKERBSA-N	0	0	194.234	0.295	10	30		ACEERN
CC[C@H](C#N)C(=O)N1CC=C[C@H]1CO	922285552	630875375	/nfs/dbraw/zinc/87/53/75/630875375.db2.gz	PGWLGYQBWRNJGW-BDAKNGLRSA-N	0	0	194.234	0.295	10	30		ACEERN
C#CC[C@H](CO)NC(=O)N[C@@H]1C[C@H]1C	922394815	630875463	/nfs/dbraw/zinc/87/54/63/630875463.db2.gz	QICOLMDCYGWPAH-IWSPIJDZSA-N	0	0	196.250	0.078	10	30		ACEERN
C#CC(=O)N[C@H](CO)CC(=C)C	922750640	630876391	/nfs/dbraw/zinc/87/63/91/630876391.db2.gz	WIZLEBPAARPFEE-QMMMGPOBSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)CCF	922733798	630876650	/nfs/dbraw/zinc/87/66/50/630876650.db2.gz	WIBMIEAMGSVOMB-QMMMGPOBSA-N	0	0	189.230	0.789	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CC(=C)C	922750639	630877178	/nfs/dbraw/zinc/87/71/78/630877178.db2.gz	WIZLEBPAARPFEE-MRVPVSSYSA-N	0	0	167.208	0.063	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)C#CC	922742788	630877202	/nfs/dbraw/zinc/87/72/02/630877202.db2.gz	LAAMMKAQKNMVSA-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C#CCCNC(=O)c1cc[nH]c(=O)c1	230193091	630877374	/nfs/dbraw/zinc/87/73/74/630877374.db2.gz	BIWLUDMZFRZESE-UHFFFAOYSA-N	0	0	190.202	0.128	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)CC#N	922739017	630877403	/nfs/dbraw/zinc/87/74/03/630877403.db2.gz	YZDUOUCYKADGJD-MRVPVSSYSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CC(=O)Nc1cc(OC)nn1C	922824283	630877414	/nfs/dbraw/zinc/87/74/14/630877414.db2.gz	WGILGZPIJPAFNB-UHFFFAOYSA-N	0	0	179.179	0.000	10	30		ACEERN
C#CCCn1cccc(C#N)c1=O	230310401	630877538	/nfs/dbraw/zinc/87/75/38/630877538.db2.gz	FHACXZMHOLSTKJ-UHFFFAOYSA-N	0	0	172.187	0.743	10	30		ACEERN
CC#CC(=O)Nc1cc(OC)nn1C	922819084	630877654	/nfs/dbraw/zinc/87/76/54/630877654.db2.gz	ZAKPKKYMCVCDOM-UHFFFAOYSA-N	0	0	193.206	0.391	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)C#CC	922742789	630877940	/nfs/dbraw/zinc/87/79/40/630877940.db2.gz	LAAMMKAQKNMVSA-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C=C(C)C[C@H](CO)NC(=O)CCF	922733797	630878003	/nfs/dbraw/zinc/87/80/03/630878003.db2.gz	WIBMIEAMGSVOMB-MRVPVSSYSA-N	0	0	189.230	0.789	10	30		ACEERN
C=C(C)C[C@@H](CO)NC(=O)CC#N	922739019	630878012	/nfs/dbraw/zinc/87/80/12/630878012.db2.gz	YZDUOUCYKADGJD-QMMMGPOBSA-N	0	0	182.223	0.343	10	30		ACEERN
C#CCCNC(=O)c1cn(C)cn1	230170740	630878496	/nfs/dbraw/zinc/87/84/96/630878496.db2.gz	DQFGHHQSZYPBSG-UHFFFAOYSA-N	0	0	177.207	0.173	10	30		ACEERN
C=CCCCN(C)C(=O)c1nc[nH]n1	158885864	630878690	/nfs/dbraw/zinc/87/86/90/630878690.db2.gz	SWUGWMNEVLIUHV-UHFFFAOYSA-N	0	0	194.238	0.843	10	30		ACEERN
C=CC[C@@H](C)NC(=O)c1nnc[nH]1	158884544	630878938	/nfs/dbraw/zinc/87/89/38/630878938.db2.gz	HMJQYWLWKAXPNG-ZCFIWIBFSA-N	0	0	180.211	0.499	10	30		ACEERN
O=CC1=C(O)CCC2(C1)OCCO2	199060170	630879151	/nfs/dbraw/zinc/87/91/51/630879151.db2.gz	DYYGYIBUHAQSLY-SSDOTTSWSA-N	0	0	184.191	0.298	10	30		ACEERN
C=CC[C@H](C)NC(=O)c1nnc[nH]1	158884403	630879304	/nfs/dbraw/zinc/87/93/04/630879304.db2.gz	HMJQYWLWKAXPNG-LURJTMIESA-N	0	0	180.211	0.499	10	30		ACEERN
COC1CC(NC(=O)C(C)(C)C#N)C1	230628884	630879918	/nfs/dbraw/zinc/87/99/18/630879918.db2.gz	QQWLXVNICVZMKC-UHFFFAOYSA-N	0	0	196.250	0.830	10	30		ACEERN
C#CC(=O)N1CCO[C@@H](CCF)C1	700582685	630880634	/nfs/dbraw/zinc/88/06/34/630880634.db2.gz	RORPRFVJGBZSQO-QMMMGPOBSA-N	0	0	185.198	0.207	10	30		ACEERN
C#CCONC(=O)Cc1ccncc1	700595432	630881593	/nfs/dbraw/zinc/88/15/93/630881593.db2.gz	AZZWJCLLCQDFNG-UHFFFAOYSA-N	0	0	190.202	0.305	10	30		ACEERN
C#CC(=O)N1CCO[C@H](CCF)C1	700582684	630881719	/nfs/dbraw/zinc/88/17/19/630881719.db2.gz	RORPRFVJGBZSQO-MRVPVSSYSA-N	0	0	185.198	0.207	10	30		ACEERN
C#CCCNC(=O)Cc1ccncc1	700595962	630882100	/nfs/dbraw/zinc/88/21/00/630882100.db2.gz	MUGAWSJDHLEGKX-UHFFFAOYSA-N	0	0	188.230	0.764	10	30		ACEERN
C#CCN(CC)C(=O)c1cncnc1	230873804	630883339	/nfs/dbraw/zinc/88/33/39/630883339.db2.gz	AJYCMTHJXHGYSY-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
COC1CC(NC(=O)[C@H](C)C#N)C1	230658574	630883855	/nfs/dbraw/zinc/88/38/55/630883855.db2.gz	VBESSPQFOSZGRN-JECWYVHBSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](COC)OC	701058818	630884115	/nfs/dbraw/zinc/88/41/15/630884115.db2.gz	CXBDNLMEIDICLG-SECBINFHSA-N	0	0	199.250	0.130	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](COC)OC	701058821	630884364	/nfs/dbraw/zinc/88/43/64/630884364.db2.gz	CXBDNLMEIDICLG-VIFPVBQESA-N	0	0	199.250	0.130	10	30		ACEERN
C#CCCNC(=O)c1cncnc1	230876521	630884646	/nfs/dbraw/zinc/88/46/46/630884646.db2.gz	QHGYKRIHFNHKCU-UHFFFAOYSA-N	0	0	175.191	0.230	10	30		ACEERN
C[C@H](C(=O)OCC#N)[C@H]1CCCO1	923050639	630891305	/nfs/dbraw/zinc/89/13/05/630891305.db2.gz	USNFISFADGNSRZ-JGVFFNPUSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCCCNc1nnnn1C	230919956	630884830	/nfs/dbraw/zinc/88/48/30/630884830.db2.gz	FOTNOHGOGFBEKZ-UHFFFAOYSA-N	0	0	165.200	0.035	10	30		ACEERN
Cc1ncc(CN(C)CC#N)o1	701865653	630884940	/nfs/dbraw/zinc/88/49/40/630884940.db2.gz	OIZGOBVVTMJIRP-UHFFFAOYSA-N	0	0	165.196	0.938	10	30		ACEERN
C=C[C@@H](C(=O)[O-])[N@@H+]1CC[C@H](OCC)C1	701830452	630885284	/nfs/dbraw/zinc/88/52/84/630885284.db2.gz	UZCWLNNJSGCGJK-IUCAKERBSA-N	0	0	199.250	0.736	10	30		ACEERN
COC1CC(NC(=O)[C@@H](C)C#N)C1	230658571	630885951	/nfs/dbraw/zinc/88/59/51/630885951.db2.gz	VBESSPQFOSZGRN-KKMMWDRVSA-N	0	0	182.223	0.440	10	30		ACEERN
C#C[C@@H](CC)NC(=O)c1cccnn1	701777827	630886077	/nfs/dbraw/zinc/88/60/77/630886077.db2.gz	DYUVFFNLEBJAHZ-QMMMGPOBSA-N	0	0	189.218	0.618	10	30		ACEERN
C#CC(=O)NCC[C@@H]1CC1(F)F	701956323	630886124	/nfs/dbraw/zinc/88/61/24/630886124.db2.gz	QQDVOUSSMLBIJC-ZCFIWIBFSA-N	0	0	173.162	0.781	10	30		ACEERN
C#CCN(CC)C(=O)c1cccnn1	701777968	630886143	/nfs/dbraw/zinc/88/61/43/630886143.db2.gz	GAMQVEGNYUVQJA-UHFFFAOYSA-N	0	0	189.218	0.572	10	30		ACEERN
COC(C)(C)C(=O)NCCC#N	230934796	630886327	/nfs/dbraw/zinc/88/63/27/630886327.db2.gz	SIZUXLNRVWKABT-UHFFFAOYSA-N	0	0	170.212	0.441	10	30		ACEERN
C#C[C@H](CC)NC(=O)c1cccnn1	701777825	630886867	/nfs/dbraw/zinc/88/68/67/630886867.db2.gz	DYUVFFNLEBJAHZ-MRVPVSSYSA-N	0	0	189.218	0.618	10	30		ACEERN
C#CC(=O)NCC[C@H]1CC1(F)F	701956321	630886950	/nfs/dbraw/zinc/88/69/50/630886950.db2.gz	QQDVOUSSMLBIJC-LURJTMIESA-N	0	0	173.162	0.781	10	30		ACEERN
C#CCN(C)C(=O)c1ccnnc1C	701775083	630887153	/nfs/dbraw/zinc/88/71/53/630887153.db2.gz	CAHMLUBDRYHTQS-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC[C@@H](C)O1	87909163	630887318	/nfs/dbraw/zinc/88/73/18/630887318.db2.gz	RSMKBGPZEKXIQV-SFYZADRCSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCCCNC(=O)c1cccnn1	701778679	630887588	/nfs/dbraw/zinc/88/75/88/630887588.db2.gz	IRBSHSDVEKURTJ-UHFFFAOYSA-N	0	0	189.218	0.620	10	30		ACEERN
C=C[C@H](C(=O)[O-])[N@@H+]1CC[C@H](OCC)C1	701830449	630887821	/nfs/dbraw/zinc/88/78/21/630887821.db2.gz	UZCWLNNJSGCGJK-DTWKUNHWSA-N	0	0	199.250	0.736	10	30		ACEERN
CCO[C@H]1CCN(CC#N)C1	701708159	630887948	/nfs/dbraw/zinc/88/79/48/630887948.db2.gz	DEVWXILXUKLGDZ-QMMMGPOBSA-N	0	0	154.213	0.621	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC[C@H](C)O1	87909164	630888215	/nfs/dbraw/zinc/88/82/15/630888215.db2.gz	RSMKBGPZEKXIQV-YUMQZZPRSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCCNC(=O)CC(C)(C)OC	230949373	630889043	/nfs/dbraw/zinc/88/90/43/630889043.db2.gz	QHPJUWIBABKYKU-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
C#CCN(C)C(=O)C(C)(C)OC	230949383	630889324	/nfs/dbraw/zinc/88/93/24/630889324.db2.gz	ZLIQSQXXDGGGTI-UHFFFAOYSA-N	0	0	169.224	0.503	10	30		ACEERN
C#CCNC(=O)[C@H]1CC[C@H](C)O1	87909162	630889406	/nfs/dbraw/zinc/88/94/06/630889406.db2.gz	RSMKBGPZEKXIQV-JGVFFNPUSA-N	0	0	167.208	0.303	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@H](C)O1	87924127	630889867	/nfs/dbraw/zinc/88/98/67/630889867.db2.gz	LFJGKVDFSMXUIP-DTWKUNHWSA-N	0	0	181.235	0.693	10	30		ACEERN
C=CCOCC(=O)OCC#N	231375192	630889901	/nfs/dbraw/zinc/88/99/01/630889901.db2.gz	CVUBDBYSQAKBFE-UHFFFAOYSA-N	0	0	155.153	0.256	10	30		ACEERN
C=CCOC(=O)[C@@H]1CCCC(=O)N1C	922995328	630890092	/nfs/dbraw/zinc/89/00/92/630890092.db2.gz	BBIFXGWQGQRETK-QMMMGPOBSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@H](C)O1	87924129	630890122	/nfs/dbraw/zinc/89/01/22/630890122.db2.gz	LFJGKVDFSMXUIP-IUCAKERBSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCN(CC)C(=O)C(C)(C)OC	231345610	630890174	/nfs/dbraw/zinc/89/01/74/630890174.db2.gz	NCRRZCJSAPGJFJ-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCCNC(=O)[C@H]1CC[C@@H](C)O1	87924126	630890191	/nfs/dbraw/zinc/89/01/91/630890191.db2.gz	LFJGKVDFSMXUIP-RKDXNWHRSA-N	0	0	181.235	0.693	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CC[C@@H](C)O1	87924128	630890245	/nfs/dbraw/zinc/89/02/45/630890245.db2.gz	LFJGKVDFSMXUIP-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C[C@H](C(=O)OCC#N)[C@@H]1CCCO1	923050641	630890861	/nfs/dbraw/zinc/89/08/61/630890861.db2.gz	USNFISFADGNSRZ-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCOC(=O)[C@@H](C)[C@H]1CCCO1	923052178	630891033	/nfs/dbraw/zinc/89/10/33/630891033.db2.gz	NQPNOBVWEMIGIQ-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](C(=O)OCC#N)[C@H]1CCCO1	923050303	630891338	/nfs/dbraw/zinc/89/13/38/630891338.db2.gz	USNFISFADGNSRZ-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCOC(=O)[C@H](C)[C@@H]1CCCO1	923052177	630891353	/nfs/dbraw/zinc/89/13/53/630891353.db2.gz	NQPNOBVWEMIGIQ-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCOC(=O)[C@H](C)[C@H]1CCCO1	923052180	630891568	/nfs/dbraw/zinc/89/15/68/630891568.db2.gz	NQPNOBVWEMIGIQ-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C=CCOC(=O)[C@H]1CCCC(=O)N1C	922995327	630891750	/nfs/dbraw/zinc/89/17/50/630891750.db2.gz	BBIFXGWQGQRETK-MRVPVSSYSA-N	0	0	197.234	0.727	10	30		ACEERN
C#CCOC(=O)[C@@H](C)[C@@H]1CCCO1	923052179	630891872	/nfs/dbraw/zinc/89/18/72/630891872.db2.gz	NQPNOBVWEMIGIQ-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
C[C@@H](C(=O)OCC#N)[C@@H]1CCCO1	923050640	630891900	/nfs/dbraw/zinc/89/19/00/630891900.db2.gz	USNFISFADGNSRZ-SFYZADRCSA-N	0	0	183.207	0.868	10	30		ACEERN
C#C[C@H](C)NC(=O)NCC1CSC1	923217708	630892733	/nfs/dbraw/zinc/89/27/33/630892733.db2.gz	HLMNMOPEMUSJHG-ZETCQYMHSA-N	0	0	198.291	0.670	10	30		ACEERN
CC(C)C#CC(=O)N[C@@]12COC[C@@H]1C2	923357353	630893362	/nfs/dbraw/zinc/89/33/62/630893362.db2.gz	XZLNBNIKAWWYRR-ONGXEEELSA-N	0	0	193.246	0.551	10	30		ACEERN
CC#CCNC(=O)NCC1CSC1	923216331	630893408	/nfs/dbraw/zinc/89/34/08/630893408.db2.gz	FECZXVFHPNFWMC-UHFFFAOYSA-N	0	0	198.291	0.672	10	30		ACEERN
N#CCOC(=O)[C@@H]1CCO[C@H]1C1CC1	923201024	630894365	/nfs/dbraw/zinc/89/43/65/630894365.db2.gz	QDQLUFTYUZYFQC-BDAKNGLRSA-N	0	0	195.218	0.868	10	30		ACEERN
C#CCOC(=O)[C@@H]1CCO[C@H]1C1CC1	923204062	630894600	/nfs/dbraw/zinc/89/46/00/630894600.db2.gz	LAJSVMNWNXWYQY-ZJUUUORDSA-N	0	0	194.230	0.978	10	30		ACEERN
C#C[C@@H](C)NC(=O)NCC1CSC1	923217707	630894783	/nfs/dbraw/zinc/89/47/83/630894783.db2.gz	HLMNMOPEMUSJHG-SSDOTTSWSA-N	0	0	198.291	0.670	10	30		ACEERN
CCO[C@@H]1[C@H](C)[C@H]1C(=O)OCC#N	923438530	630897016	/nfs/dbraw/zinc/89/70/16/630897016.db2.gz	DFQNNQMZEXNHBU-BWZBUEFSSA-N	0	0	183.207	0.724	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@@H]1C(=O)OCC#N	923438529	630897139	/nfs/dbraw/zinc/89/71/39/630897139.db2.gz	DFQNNQMZEXNHBU-BIIVOSGPSA-N	0	0	183.207	0.724	10	30		ACEERN
O=C(C#CC1CC1)N[C@@]12COC[C@@H]1C2	923357198	630897333	/nfs/dbraw/zinc/89/73/33/630897333.db2.gz	UGPKTINPZDYIFW-ONGXEEELSA-N	0	0	191.230	0.305	10	30		ACEERN
CCO[C@@H]1[C@@H](C)[C@H]1C(=O)OCC#N	923438532	630897439	/nfs/dbraw/zinc/89/74/39/630897439.db2.gz	DFQNNQMZEXNHBU-XLPZGREQSA-N	0	0	183.207	0.724	10	30		ACEERN
CCO[C@H]1[C@@H](C(=O)OCC#N)[C@H]1C	923438531	630898323	/nfs/dbraw/zinc/89/83/23/630898323.db2.gz	DFQNNQMZEXNHBU-GJMOJQLCSA-N	0	0	183.207	0.724	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@H](C)[C@@H]1OCC	923442872	630899179	/nfs/dbraw/zinc/89/91/79/630899179.db2.gz	OBRUZGKXSJZQNX-YIZRAAEISA-N	0	0	182.219	0.834	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)NC/C=C/C	923456947	630899463	/nfs/dbraw/zinc/89/94/63/630899463.db2.gz	SMIQVGXIGIGZFB-SGRBOOSSSA-N	0	0	196.250	0.246	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@@H](C)[C@H]1OCC	923442871	630899786	/nfs/dbraw/zinc/89/97/86/630899786.db2.gz	OBRUZGKXSJZQNX-IWSPIJDZSA-N	0	0	182.219	0.834	10	30		ACEERN
C#CC[C@H](CO)NC(=O)NC/C=C\C	923456944	630900402	/nfs/dbraw/zinc/90/04/02/630900402.db2.gz	SMIQVGXIGIGZFB-AZVKUDOFSA-N	0	0	196.250	0.246	10	30		ACEERN
C#CC[C@@H](CO)NC(=O)NC/C=C\C	923456946	630900973	/nfs/dbraw/zinc/90/09/73/630900973.db2.gz	SMIQVGXIGIGZFB-LVCFMKKZSA-N	0	0	196.250	0.246	10	30		ACEERN
C#CC[C@H](CO)NC(=O)NC/C=C/C	923456945	630901696	/nfs/dbraw/zinc/90/16/96/630901696.db2.gz	SMIQVGXIGIGZFB-HYYFJVDXSA-N	0	0	196.250	0.246	10	30		ACEERN
C#CCOC(=O)[C@@H]1[C@H](C)[C@H]1OCC	923442869	630901837	/nfs/dbraw/zinc/90/18/37/630901837.db2.gz	OBRUZGKXSJZQNX-DJLDLDEBSA-N	0	0	182.219	0.834	10	30		ACEERN
C#CCOC(=O)[C@H]1[C@@H](OCC)[C@@H]1C	923442870	630901969	/nfs/dbraw/zinc/90/19/69/630901969.db2.gz	OBRUZGKXSJZQNX-HLTSFMKQSA-N	0	0	182.219	0.834	10	30		ACEERN
C#C[C@H](CC)NC(=O)C(C)(C)OC	234027927	630903585	/nfs/dbraw/zinc/90/35/85/630903585.db2.gz	CCSLCPQVMKYCLZ-MRVPVSSYSA-N	0	0	183.251	0.939	10	30		ACEERN
CC#CC(=O)N1CCC[C@H]1CCCO	232592071	630903956	/nfs/dbraw/zinc/90/39/56/630903956.db2.gz	IUTGNMVVYXVOLB-JTQLQIEISA-N	0	0	195.262	0.773	10	30		ACEERN
C#CCCNC(=O)c1ccnnc1C	701784135	630904516	/nfs/dbraw/zinc/90/45/16/630904516.db2.gz	SOEBNZVJYZHWFD-UHFFFAOYSA-N	0	0	189.218	0.538	10	30		ACEERN
C#CCCCNC(=O)CSC	231570778	630904538	/nfs/dbraw/zinc/90/45/38/630904538.db2.gz	QGHIKZHEABCSHA-UHFFFAOYSA-N	0	0	171.265	0.879	10	30		ACEERN
C#CCNC(=O)[C@@](C)(CC)OC	233982781	630905020	/nfs/dbraw/zinc/90/50/20/630905020.db2.gz	BRQTWIDUPFKCPJ-SECBINFHSA-N	0	0	169.224	0.551	10	30		ACEERN
C#CCCCNC(=O)C(C)(C)OC	231574351	630905063	/nfs/dbraw/zinc/90/50/63/630905063.db2.gz	IEZWZOJBIPWXNP-UHFFFAOYSA-N	0	0	183.251	0.941	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C1CCC1	388346847	630905397	/nfs/dbraw/zinc/90/53/97/630905397.db2.gz	MNWPVGMZWLMZSB-SECBINFHSA-N	0	0	183.251	0.840	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C1CCC1	388346848	630905472	/nfs/dbraw/zinc/90/54/72/630905472.db2.gz	MNWPVGMZWLMZSB-VIFPVBQESA-N	0	0	183.251	0.840	10	30		ACEERN
CONC(=O)Cc1cccc(C#N)c1	749342306	630906408	/nfs/dbraw/zinc/90/64/08/630906408.db2.gz	PFTKYNQIWILPBO-UHFFFAOYSA-N	0	0	190.202	0.778	10	30		ACEERN
C[C@@H](C#N)CNC(=O)c1nccn1C	749321600	630906761	/nfs/dbraw/zinc/90/67/61/630906761.db2.gz	YJWQEWXAVNXYJZ-ZETCQYMHSA-N	0	0	192.222	0.310	10	30		ACEERN
C[C@H](C#N)CNC(=O)c1nccn1C	749321599	630907000	/nfs/dbraw/zinc/90/70/00/630907000.db2.gz	YJWQEWXAVNXYJZ-SSDOTTSWSA-N	0	0	192.222	0.310	10	30		ACEERN
C#CCNC(=O)Cc1cccc(C#N)c1	749334089	630907524	/nfs/dbraw/zinc/90/75/24/630907524.db2.gz	DBQYVASPLWEZOK-UHFFFAOYSA-N	0	0	198.225	0.850	10	30		ACEERN
C#CCN(CC)CC(=O)N1CCCC1	749198175	630907636	/nfs/dbraw/zinc/90/76/36/630907636.db2.gz	DTQKICGMJPPQPL-UHFFFAOYSA-N	0	0	194.278	0.564	10	30		ACEERN
C#CC(=O)NC[C@@]1(C)CCCC[C@@H]1O	754063255	630908918	/nfs/dbraw/zinc/90/89/18/630908918.db2.gz	CQMSEOKRCRJWCG-GXSJLCMTSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)Nc1ccn(CC(F)F)n1	754063253	630909062	/nfs/dbraw/zinc/90/90/62/630909062.db2.gz	COXYZQJHZJAYJS-UHFFFAOYSA-N	0	0	199.160	0.720	10	30		ACEERN
C#CC(=O)NC[C@@]1(C)CCCC[C@H]1O	754063259	630909070	/nfs/dbraw/zinc/90/90/70/630909070.db2.gz	CQMSEOKRCRJWCG-MWLCHTKSSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)NC[C@]1(C)CCCC[C@@H]1O	754063262	630909120	/nfs/dbraw/zinc/90/91/20/630909120.db2.gz	CQMSEOKRCRJWCG-ONGXEEELSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)NC[C@]1(C)CCCC[C@H]1O	754063257	630909133	/nfs/dbraw/zinc/90/91/33/630909133.db2.gz	CQMSEOKRCRJWCG-KOLCDFICSA-N	0	0	195.262	0.677	10	30		ACEERN
C#CC(=O)NCc1ccccc1CO	754062934	630909163	/nfs/dbraw/zinc/90/91/63/630909163.db2.gz	DLJRRGUQJPVSSI-UHFFFAOYSA-N	0	0	189.214	0.428	10	30		ACEERN
C#CCCN1C(=O)[C@H]2CCCN2C1=O	760345359	630910000	/nfs/dbraw/zinc/91/00/00/630910000.db2.gz	CYTIKBQRPLPDSP-MRVPVSSYSA-N	0	0	192.218	0.436	10	30		ACEERN
C#CCCN1C(=O)[C@@H]2CCCN2C1=O	760345360	630910215	/nfs/dbraw/zinc/91/02/15/630910215.db2.gz	CYTIKBQRPLPDSP-QMMMGPOBSA-N	0	0	192.218	0.436	10	30		ACEERN
CCCn1cc(C(=O)OCC#N)nn1	767026737	630912069	/nfs/dbraw/zinc/91/20/69/630912069.db2.gz	FYAJHSHIUMDYMY-UHFFFAOYSA-N	0	0	194.194	0.368	10	30		ACEERN
C#C[C@H](C)N(C)c1cnc(C#N)cn1	767443307	630913189	/nfs/dbraw/zinc/91/31/89/630913189.db2.gz	XQUBAYIOCYMODF-QMMMGPOBSA-N	0	0	186.218	0.806	10	30		ACEERN
C#C[C@@H](C)N(C)c1cnc(C#N)cn1	767443305	630913591	/nfs/dbraw/zinc/91/35/91/630913591.db2.gz	XQUBAYIOCYMODF-MRVPVSSYSA-N	0	0	186.218	0.806	10	30		ACEERN
CCC[C@H](C)C=NN1C(=O)CNC1=O	770608306	630915429	/nfs/dbraw/zinc/91/54/29/630915429.db2.gz	RPMACMNFDAEYCQ-ZETCQYMHSA-N	0	0	197.238	0.960	10	30		ACEERN
CCC[C@@H](C)C=NN1C(=O)CNC1=O	770608305	630915533	/nfs/dbraw/zinc/91/55/33/630915533.db2.gz	RPMACMNFDAEYCQ-SSDOTTSWSA-N	0	0	197.238	0.960	10	30		ACEERN
COCCCC=NN1CCN(C)CC1	777418011	630915911	/nfs/dbraw/zinc/91/59/11/630915911.db2.gz	GFFULZCSUQDKMZ-UHFFFAOYSA-N	0	0	199.298	0.646	10	30		ACEERN
COCCCC=NN1CCCNC1=O	777443842	630916106	/nfs/dbraw/zinc/91/61/06/630916106.db2.gz	ZAOMTOVLQUGRPS-UHFFFAOYSA-N	0	0	199.254	0.814	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@@H]1CCC[C@H]1O	781185812	630916985	/nfs/dbraw/zinc/91/69/85/630916985.db2.gz	MGIXQQADUHCSKL-IWSPIJDZSA-N	0	0	197.234	0.993	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H]1CCC[C@@H]1O	781185813	630917106	/nfs/dbraw/zinc/91/71/06/630917106.db2.gz	MGIXQQADUHCSKL-VGMNWLOBSA-N	0	0	197.234	0.993	10	30		ACEERN
C#CCCNC(=O)[C@]1(C)CCCOC1	781162003	630917125	/nfs/dbraw/zinc/91/71/25/630917125.db2.gz	GIXQZZMMAISUNP-LLVKDONJSA-N	0	0	195.262	0.943	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@H]1CCC[C@H]1O	781185810	630917139	/nfs/dbraw/zinc/91/71/39/630917139.db2.gz	MGIXQQADUHCSKL-HRDYMLBCSA-N	0	0	197.234	0.993	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@@H]1CCC[C@@H]1O	781185809	630917171	/nfs/dbraw/zinc/91/71/71/630917171.db2.gz	MGIXQQADUHCSKL-HLTSFMKQSA-N	0	0	197.234	0.993	10	30		ACEERN
C#CCCNC(=O)[C@@]1(C)CCCOC1	781162004	630917186	/nfs/dbraw/zinc/91/71/86/630917186.db2.gz	GIXQZZMMAISUNP-NSHDSACASA-N	0	0	195.262	0.943	10	30		ACEERN
CCOCCON=C(N)c1ccco1	789622206	630918823	/nfs/dbraw/zinc/91/88/23/630918823.db2.gz	AHPXORRMEJFEHC-UHFFFAOYSA-N	0	0	198.222	0.953	10	30		ACEERN
CO[C@H](C)CON=C(N)c1ccco1	789626350	630919395	/nfs/dbraw/zinc/91/93/95/630919395.db2.gz	FXYOTGXYWRATLW-SSDOTTSWSA-N	0	0	198.222	0.951	10	30		ACEERN
COCCCON=C(N)c1ccco1	789626349	630919574	/nfs/dbraw/zinc/91/95/74/630919574.db2.gz	FVQKBFFKPBLXSW-UHFFFAOYSA-N	0	0	198.222	0.953	10	30		ACEERN
COC[C@H](C)ON=C(N)c1ccco1	789624697	630919630	/nfs/dbraw/zinc/91/96/30/630919630.db2.gz	SUWOXRIZGWUYMU-ZETCQYMHSA-N	0	0	198.222	0.951	10	30		ACEERN
C#CCN(C)Cc1ncnn1C(C)C	789307029	630920324	/nfs/dbraw/zinc/92/03/24/630920324.db2.gz	CCTUYLWNKFDWNP-UHFFFAOYSA-N	0	0	192.266	0.924	10	30		ACEERN
COC[C@@H](C)ON=C(N)c1ccco1	789624696	630920930	/nfs/dbraw/zinc/92/09/30/630920930.db2.gz	SUWOXRIZGWUYMU-SSDOTTSWSA-N	0	0	198.222	0.951	10	30		ACEERN
CO[C@@H](C)CON=C(N)c1ccco1	789626351	630921071	/nfs/dbraw/zinc/92/10/71/630921071.db2.gz	FXYOTGXYWRATLW-ZETCQYMHSA-N	0	0	198.222	0.951	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](CC)C(=O)OC	790905130	630922116	/nfs/dbraw/zinc/92/21/16/630922116.db2.gz	BDURVYBTBFVNKC-SFYZADRCSA-N	0	0	197.234	0.324	10	30		ACEERN
C#CCN(C)C(=O)CC1CCOCC1	790962674	630922142	/nfs/dbraw/zinc/92/21/42/630922142.db2.gz	DAPYGRPXSWEFEO-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](CC)C(=O)OC	790905129	630922203	/nfs/dbraw/zinc/92/22/03/630922203.db2.gz	BDURVYBTBFVNKC-JGVFFNPUSA-N	0	0	197.234	0.324	10	30		ACEERN
C#CCN(C)C(=O)C1(CCOC)CC1	790961423	630922385	/nfs/dbraw/zinc/92/23/85/630922385.db2.gz	AVEAEBAUIHJWQL-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C#CCN(C)C(=O)COCCOCC	790958643	630922403	/nfs/dbraw/zinc/92/24/03/630922403.db2.gz	JIIZMUHAYIAQMG-UHFFFAOYSA-N	0	0	199.250	0.131	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](CC)C(=O)OC	790905128	630922610	/nfs/dbraw/zinc/92/26/10/630922610.db2.gz	BDURVYBTBFVNKC-HTQZYQBOSA-N	0	0	197.234	0.324	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](CC)C(=O)OC	790905131	630922672	/nfs/dbraw/zinc/92/26/72/630922672.db2.gz	BDURVYBTBFVNKC-YUMQZZPRSA-N	0	0	197.234	0.324	10	30		ACEERN
C#CCN(C)C(=O)c1ccnn1CC	790958611	630922814	/nfs/dbraw/zinc/92/28/14/630922814.db2.gz	FPGCGPUDBQYBRY-UHFFFAOYSA-N	0	0	191.234	0.608	10	30		ACEERN
COc1nccnc1C=NNC1CC1	793041959	630923752	/nfs/dbraw/zinc/92/37/52/630923752.db2.gz	VTSULCCJSKJCTJ-UHFFFAOYSA-N	0	0	192.222	0.571	10	30		ACEERN
C=C(C)[C@@H](C)OC(=O)c1cnn(C)n1	793205700	630924112	/nfs/dbraw/zinc/92/41/12/630924112.db2.gz	OZOSKXRPSSPMLS-SSDOTTSWSA-N	0	0	195.222	0.937	10	30		ACEERN
CC1(C)NC(=O)CCC1=NNC1CC1	793040376	630924133	/nfs/dbraw/zinc/92/41/33/630924133.db2.gz	GQXPKCLUTCQKLT-UHFFFAOYSA-N	0	0	195.266	0.783	10	30		ACEERN
Cc1nc(C)c(C=NN[C@H](C)CO)o1	793027667	630924254	/nfs/dbraw/zinc/92/42/54/630924254.db2.gz	RBFYGCMLPAYZMV-ZCFIWIBFSA-N	0	0	197.238	0.596	10	30		ACEERN
CCCNN=Cc1nccnc1OC	792972060	630924261	/nfs/dbraw/zinc/92/42/61/630924261.db2.gz	FZXSCTGIHDNRSW-UHFFFAOYSA-N	0	0	194.238	0.819	10	30		ACEERN
C#CCNC(=O)c1ccnc(C#N)c1	792839461	630924324	/nfs/dbraw/zinc/92/43/24/630924324.db2.gz	WGTVBSWDQAMKQZ-UHFFFAOYSA-N	0	0	185.186	0.316	10	30		ACEERN
NC(=O)CNN=C1CCC2(CC1)CC2	792643817	630924430	/nfs/dbraw/zinc/92/44/30/630924430.db2.gz	UQGZMXBAODSYJL-UHFFFAOYSA-N	0	0	195.266	0.772	10	30		ACEERN
CCONC(=O)c1ccnc(C#N)c1	792932547	630925332	/nfs/dbraw/zinc/92/53/32/630925332.db2.gz	QSZHPMLWJPEPCE-UHFFFAOYSA-N	0	0	191.190	0.635	10	30		ACEERN
C#CCOCCC(=O)N1CC(C)(F)C1	792527606	630925632	/nfs/dbraw/zinc/92/56/32/630925632.db2.gz	ZPVQLWASCWVTLG-UHFFFAOYSA-N	0	0	199.225	0.597	10	30		ACEERN
CON(C)C(=O)c1ccnc(C#N)c1	792922899	630925509	/nfs/dbraw/zinc/92/55/09/630925509.db2.gz	OEGPJGCCWGGBCG-UHFFFAOYSA-N	0	0	191.190	0.587	10	30		ACEERN
Cc1nc(C)c(C=NN[C@@H](C)CO)o1	793027661	630925645	/nfs/dbraw/zinc/92/56/45/630925645.db2.gz	RBFYGCMLPAYZMV-LURJTMIESA-N	0	0	197.238	0.596	10	30		ACEERN
C=C(C)[C@H](C)OC(=O)c1cnn(C)n1	793205701	630925725	/nfs/dbraw/zinc/92/57/25/630925725.db2.gz	OZOSKXRPSSPMLS-ZETCQYMHSA-N	0	0	195.222	0.937	10	30		ACEERN
C#CCCNC(=O)C[C@@H]1CCCOC1	793500079	630926104	/nfs/dbraw/zinc/92/61/04/630926104.db2.gz	CIUFQPUDPJWRME-JTQLQIEISA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCCNC(=O)C[C@H]1CCCOC1	793500080	630926392	/nfs/dbraw/zinc/92/63/92/630926392.db2.gz	CIUFQPUDPJWRME-SNVBAGLBSA-N	0	0	195.262	0.943	10	30		ACEERN
C#C[C@H](CC)OC(=O)c1cnn(C)n1	793222903	630926550	/nfs/dbraw/zinc/92/65/50/630926550.db2.gz	MRSUQCXYFNNWNG-SSDOTTSWSA-N	0	0	193.206	0.384	10	30		ACEERN
C#C[C@@H](CC)OC(=O)c1cnn(C)n1	793222905	630927025	/nfs/dbraw/zinc/92/70/25/630927025.db2.gz	MRSUQCXYFNNWNG-ZETCQYMHSA-N	0	0	193.206	0.384	10	30		ACEERN
COCCCON=Cc1nccn1C	795056256	630927300	/nfs/dbraw/zinc/92/73/00/630927300.db2.gz	WPUCHNGPGAWGRF-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
NC(=NO[C@@H]1CCOC1)c1ccco1	794520103	630927366	/nfs/dbraw/zinc/92/73/66/630927366.db2.gz	GTQLLQQVSQVETL-SSDOTTSWSA-N	0	0	196.206	0.705	10	30		ACEERN
COCCCNN=C1CN(C)C[C@H]1C	794539949	630927382	/nfs/dbraw/zinc/92/73/82/630927382.db2.gz	UKTPVVGILUAYBX-SECBINFHSA-N	0	0	199.298	0.550	10	30		ACEERN
C[C@@H](CC#N)NN=Cc1cn(C)cn1	794522826	630927522	/nfs/dbraw/zinc/92/75/22/630927522.db2.gz	DXFMIMZCINSTGG-QMMMGPOBSA-N	0	0	191.238	0.646	10	30		ACEERN
COCCCNN=C1CN(C)C[C@@H]1C	794539950	630927563	/nfs/dbraw/zinc/92/75/63/630927563.db2.gz	UKTPVVGILUAYBX-VIFPVBQESA-N	0	0	199.298	0.550	10	30		ACEERN
Cc1ccncc1C=NOCC(N)=O	794526537	630927953	/nfs/dbraw/zinc/92/79/53/630927953.db2.gz	RZTYIGHHXHFFNV-UHFFFAOYSA-N	0	0	193.206	0.226	10	30		ACEERN
CO[C@@H]1CCCC(N=NCC(N)=O)C1	794535914	630927961	/nfs/dbraw/zinc/92/79/61/630927961.db2.gz	XDEYUUSSLAYMHN-MRVPVSSYSA-N	0	0	199.254	0.006	10	30		ACEERN
COCC#CCn1ccnc1C(C)=O	795225330	630927991	/nfs/dbraw/zinc/92/79/91/630927991.db2.gz	CNYOYDWCWMISHE-UHFFFAOYSA-N	0	0	192.218	0.736	10	30		ACEERN
C[C@H](CC#N)NN=Cc1cn(C)cn1	794522825	630928126	/nfs/dbraw/zinc/92/81/26/630928126.db2.gz	DXFMIMZCINSTGG-MRVPVSSYSA-N	0	0	191.238	0.646	10	30		ACEERN
CCC(Cn1cncn1)N=NC1CC1	794535841	630928302	/nfs/dbraw/zinc/92/83/02/630928302.db2.gz	WDBVBNYFWXCCEA-UHFFFAOYSA-N	0	0	193.254	0.796	10	30		ACEERN
CO[C@H]1CCCC(=NNCC(N)=O)C1	794535917	630928580	/nfs/dbraw/zinc/92/85/80/630928580.db2.gz	XDEYUUSSLAYMHN-QMMMGPOBSA-N	0	0	199.254	0.006	10	30		ACEERN
NC(=NO[C@H]1CCOC1)c1ccco1	794520107	630928630	/nfs/dbraw/zinc/92/86/30/630928630.db2.gz	GTQLLQQVSQVETL-ZETCQYMHSA-N	0	0	196.206	0.705	10	30		ACEERN
COCCCNN=C1C[C@@H](C)N(C)C1	794539729	630928731	/nfs/dbraw/zinc/92/87/31/630928731.db2.gz	NAAXJESSTXGUTC-SECBINFHSA-N	0	0	199.298	0.693	10	30		ACEERN
C=C(C)CCONC(N)=CC(=O)NC	795215480	630928806	/nfs/dbraw/zinc/92/88/06/630928806.db2.gz	QYVCNAYLYYIUMA-UHFFFAOYSA-N	0	0	199.254	0.587	10	30		ACEERN
Cc1ccncc1C=NN[C@@H](C)CO	794519037	630929092	/nfs/dbraw/zinc/92/90/92/630929092.db2.gz	HZYDZDPNHLGYQG-VIFPVBQESA-N	0	0	193.250	0.694	10	30		ACEERN
COCCCON=Cc1cn(C)nn1	795052892	630929366	/nfs/dbraw/zinc/92/93/66/630929366.db2.gz	CVBTVAXQKHUCDR-UHFFFAOYSA-N	0	0	198.226	0.202	10	30		ACEERN
Cc1ccncc1C=NN[C@H](C)CO	794519033	630929461	/nfs/dbraw/zinc/92/94/61/630929461.db2.gz	HZYDZDPNHLGYQG-SECBINFHSA-N	0	0	193.250	0.694	10	30		ACEERN
Cn1cnc(C=NN2CCCC2=O)c1	794525604	630929707	/nfs/dbraw/zinc/92/97/07/630929707.db2.gz	DDRAKZMJVSQGOB-UHFFFAOYSA-N	0	0	192.222	0.376	10	30		ACEERN
C#CCOC(=O)CCc1cnccn1	795922816	630930129	/nfs/dbraw/zinc/93/01/29/630930129.db2.gz	DDWALAWBQOMIHD-UHFFFAOYSA-N	0	0	190.202	0.586	10	30		ACEERN
C#CCN1CCO[C@]2(CCCOC2)C1	796077313	630930172	/nfs/dbraw/zinc/93/01/72/630930172.db2.gz	NGPDDUPRRSGPGD-LLVKDONJSA-N	0	0	195.262	0.501	10	30		ACEERN
C#CCN1CCO[C@@]2(CCCOC2)C1	796077314	630930220	/nfs/dbraw/zinc/93/02/20/630930220.db2.gz	NGPDDUPRRSGPGD-NSHDSACASA-N	0	0	195.262	0.501	10	30		ACEERN
C#CCOC(=O)c1ccnc(C#N)c1	795976530	630930399	/nfs/dbraw/zinc/93/03/99/630930399.db2.gz	MMPKCKHHUIHAOX-UHFFFAOYSA-N	0	0	186.170	0.743	10	30		ACEERN
CC(C)n1cc(C(=O)OCC#N)nn1	796027888	630930491	/nfs/dbraw/zinc/93/04/91/630930491.db2.gz	ANYNSBSOAMESCK-UHFFFAOYSA-N	0	0	194.194	0.539	10	30		ACEERN
N#CCOC(=O)c1ccnc(C#N)c1	795969933	630930505	/nfs/dbraw/zinc/93/05/05/630930505.db2.gz	AFWPKVNYXLZDAN-UHFFFAOYSA-N	0	0	187.158	0.634	10	30		ACEERN
C#CCOC(=O)c1cn(C(C)C)nn1	796022571	630930718	/nfs/dbraw/zinc/93/07/18/630930718.db2.gz	QKUBLFNKKOYKQC-UHFFFAOYSA-N	0	0	193.206	0.649	10	30		ACEERN
N#Cc1cc(C(=O)OCCO)ccn1	795969471	630930733	/nfs/dbraw/zinc/93/07/33/630930733.db2.gz	FNAPCLHQCVASJE-UHFFFAOYSA-N	0	0	192.174	0.102	10	30		ACEERN
Cc1c(C(=O)NCCC#N)ccn1C	799006132	630931773	/nfs/dbraw/zinc/93/17/73/630931773.db2.gz	WZISMXYQGGMFCE-UHFFFAOYSA-N	0	0	191.234	0.977	10	30		ACEERN
C#CCN(CC#N)Cc1cnoc1C	799201543	630932162	/nfs/dbraw/zinc/93/21/62/630932162.db2.gz	AXSRJQQYTNOPHV-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
C#CCN(CC#N)CC1CCOCC1	799201556	630932206	/nfs/dbraw/zinc/93/22/06/630932206.db2.gz	CCWUBHYSTFVQDL-UHFFFAOYSA-N	0	0	192.262	0.872	10	30		ACEERN
CC#CC(=O)N1CCOCC2(CC2)C1	801187124	630932768	/nfs/dbraw/zinc/93/27/68/630932768.db2.gz	FCGOZKSUWBFFOQ-UHFFFAOYSA-N	0	0	193.246	0.649	10	30		ACEERN
C#CCCCC(=O)Nc1cn(C)nn1	812701692	630934900	/nfs/dbraw/zinc/93/49/00/630934900.db2.gz	DKTIKUOXBRIXGP-UHFFFAOYSA-N	0	0	192.222	0.557	10	30		ACEERN
Cc1nocc1C=NN1CN=NC1=O	814892467	630936132	/nfs/dbraw/zinc/93/61/32/630936132.db2.gz	GHBNJNDOTHZPKL-UHFFFAOYSA-N	0	0	193.166	0.162	10	30		ACEERN
C(=NN[C@@H]1CCCOC1)c1cocn1	814908668	630936154	/nfs/dbraw/zinc/93/61/54/630936154.db2.gz	SDEDSTRPMPNXEQ-MRVPVSSYSA-N	0	0	195.222	0.777	10	30		ACEERN
C(=NNc1ccncc1)c1cocn1	814899759	630936165	/nfs/dbraw/zinc/93/61/65/630936165.db2.gz	LROCGHZKTRZGOB-UHFFFAOYSA-N	0	0	188.190	0.938	10	30		ACEERN
CCOCCON=Cc1ccn(C)n1	814907298	630936342	/nfs/dbraw/zinc/93/63/42/630936342.db2.gz	CLCILHLYXIBQCM-UHFFFAOYSA-N	0	0	197.238	0.807	10	30		ACEERN
NC(=O)CNN=C1CC[C@@H]1C1CCC1	814903816	630936383	/nfs/dbraw/zinc/93/63/83/630936383.db2.gz	BZBSVRKYASWGOG-MRVPVSSYSA-N	0	0	195.266	0.627	10	30		ACEERN
C(=NN[C@H]1CCCOC1)c1cocn1	814908670	630936940	/nfs/dbraw/zinc/93/69/40/630936940.db2.gz	SDEDSTRPMPNXEQ-QMMMGPOBSA-N	0	0	195.222	0.777	10	30		ACEERN
COC[C@H](C)NN=Cc1conc1C	814894826	630936964	/nfs/dbraw/zinc/93/69/64/630936964.db2.gz	DCFXUXTVPZMFLZ-ZETCQYMHSA-N	0	0	197.238	0.941	10	30		ACEERN
O=C1NCCCN1N=Cc1cocn1	814895877	630936994	/nfs/dbraw/zinc/93/69/94/630936994.db2.gz	YCUZGBOWSCCJLG-UHFFFAOYSA-N	0	0	194.194	0.424	10	30		ACEERN
CCOCCON=Cc1cncnc1	814907698	630937085	/nfs/dbraw/zinc/93/70/85/630937085.db2.gz	VQWKQXISQATHKO-UHFFFAOYSA-N	0	0	195.222	0.864	10	30		ACEERN
C(=NNc1ccncc1)c1cncnc1	814899569	630937211	/nfs/dbraw/zinc/93/72/11/630937211.db2.gz	BRWWLXWYZSBCHK-UHFFFAOYSA-N	0	0	199.217	0.740	10	30		ACEERN
COC[C@@H](C)NN=Cc1conc1C	814894825	630937422	/nfs/dbraw/zinc/93/74/22/630937422.db2.gz	DCFXUXTVPZMFLZ-SSDOTTSWSA-N	0	0	197.238	0.941	10	30		ACEERN
COCCC(C)N=Nc1ccnn1C	814907778	630937504	/nfs/dbraw/zinc/93/75/04/630937504.db2.gz	ZPIDZDJVCOORJI-UHFFFAOYSA-N	0	0	196.254	0.666	10	30		ACEERN
NC(=O)CNN=C1CC[C@H]1C1CCC1	814903817	630937537	/nfs/dbraw/zinc/93/75/37/630937537.db2.gz	BZBSVRKYASWGOG-QMMMGPOBSA-N	0	0	195.266	0.627	10	30		ACEERN
COC[C@@H](C)NN=Cc1cncnc1	814895373	630937546	/nfs/dbraw/zinc/93/75/46/630937546.db2.gz	LIWCOJWRHSNYKQ-MRVPVSSYSA-N	0	0	194.238	0.435	10	30		ACEERN
CCC(=NNCC(N)=O)c1ccco1	814903836	630937579	/nfs/dbraw/zinc/93/75/79/630937579.db2.gz	DDROETRMMOVHQI-UHFFFAOYSA-N	0	0	195.222	0.469	10	30		ACEERN
Cn1cc(NN=Cc2cocn2)cn1	814914918	630938083	/nfs/dbraw/zinc/93/80/83/630938083.db2.gz	KKWYASSMJRCAOW-UHFFFAOYSA-N	0	0	191.194	0.854	10	30		ACEERN
CC(C)C#CC(=O)NC1(C#N)CC1	827862507	630943690	/nfs/dbraw/zinc/94/36/90/630943690.db2.gz	HYRZTCBTEMXKJO-UHFFFAOYSA-N	0	0	176.219	0.818	10	30		ACEERN
C#CCOCCOC(=O)[C@H]1CC12CC2	817722988	630939841	/nfs/dbraw/zinc/93/98/41/630939841.db2.gz	TTXRYKIITJYVFP-SECBINFHSA-N	0	0	194.230	0.980	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@@H](O)C1CCC1	829811982	630945203	/nfs/dbraw/zinc/94/52/03/630945203.db2.gz	LVXDDHBRJMGTSB-CBAPKCEASA-N	0	0	181.235	0.285	10	30		ACEERN
C=C1CC(C)(C(=O)N2CC=C(N)N2)C1	829858432	630945703	/nfs/dbraw/zinc/94/57/03/630945703.db2.gz	WQVMLYQHPQMNOT-UHFFFAOYSA-N	0	0	193.250	0.490	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H](O)C1CCC1	829811981	630945840	/nfs/dbraw/zinc/94/58/40/630945840.db2.gz	LVXDDHBRJMGTSB-APPZFPTMSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@H](C)NC(=O)[C@H](O)C1CCC1	829811983	630945886	/nfs/dbraw/zinc/94/58/86/630945886.db2.gz	LVXDDHBRJMGTSB-IONNQARKSA-N	0	0	181.235	0.285	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@H](O)C1CCC1	829811984	630946243	/nfs/dbraw/zinc/94/62/43/630946243.db2.gz	LVXDDHBRJMGTSB-VXNVDRBHSA-N	0	0	181.235	0.285	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1	844103806	630949513	/nfs/dbraw/zinc/94/95/13/630949513.db2.gz	AGXBXPVGUIGJSW-OPRDCNLKSA-N	0	0	195.262	0.840	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CCCOC1	837616746	630948036	/nfs/dbraw/zinc/94/80/36/630948036.db2.gz	AJXTWBRHIUVBBY-SECBINFHSA-N	0	0	197.234	0.231	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CCCOC1	837616748	630948119	/nfs/dbraw/zinc/94/81/19/630948119.db2.gz	AJXTWBRHIUVBBY-VIFPVBQESA-N	0	0	197.234	0.231	10	30		ACEERN
CC1(C#N)CN(C(=O)C#CC2CC2)C1	837594302	630948161	/nfs/dbraw/zinc/94/81/61/630948161.db2.gz	HVKYWXODDZZXTA-UHFFFAOYSA-N	0	0	188.230	0.772	10	30		ACEERN
CC[C@H](C#N)NC(=O)C1(F)CC1	843570650	630949320	/nfs/dbraw/zinc/94/93/20/630949320.db2.gz	JWSNSHPJUSBSCI-ZCFIWIBFSA-N	0	0	170.187	0.907	10	30		ACEERN
CC#CCN(C)C(=O)C1(F)CC1	843897373	630949537	/nfs/dbraw/zinc/94/95/37/630949537.db2.gz	WBXAIXUZSCDGLS-UHFFFAOYSA-N	0	0	169.199	0.970	10	30		ACEERN
N#CC1CN(C(=O)C2(F)CC2)C1	843894832	630949641	/nfs/dbraw/zinc/94/96/41/630949641.db2.gz	YQHWKZODHAUZDM-UHFFFAOYSA-N	0	0	168.171	0.470	10	30		ACEERN
N#CC1(CNC(=O)C2(F)CC2)CC1	843874512	630949634	/nfs/dbraw/zinc/94/96/34/630949634.db2.gz	NJOXDCZXWKAHGD-UHFFFAOYSA-N	0	0	182.198	0.908	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CC[C@H]2C[C@H]2C1	844103805	630949944	/nfs/dbraw/zinc/94/99/44/630949944.db2.gz	AGXBXPVGUIGJSW-LPEHRKFASA-N	0	0	195.262	0.840	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@H]2C[C@H]2C1	844109458	630950296	/nfs/dbraw/zinc/95/02/96/630950296.db2.gz	WTCZLYMSJGELHJ-XHNCKOQMSA-N	0	0	196.250	0.923	10	30		ACEERN
C#CCC[C@H](O)CNC(=O)C1(F)CC1	843877972	630950318	/nfs/dbraw/zinc/95/03/18/630950318.db2.gz	PDLHGLLYUUSVRH-QMMMGPOBSA-N	0	0	199.225	0.379	10	30		ACEERN
CON=CC(=O)N[C@@H]1CC[C@@H]2C[C@@H]2C1	844109455	630950333	/nfs/dbraw/zinc/95/03/33/630950333.db2.gz	WTCZLYMSJGELHJ-IWSPIJDZSA-N	0	0	196.250	0.923	10	30		ACEERN
C#CC(=O)N1C[C@H](C)OC2(CCC2)C1	844099801	630950408	/nfs/dbraw/zinc/95/04/08/630950408.db2.gz	CONLGIHUHOOFSB-VIFPVBQESA-N	0	0	193.246	0.790	10	30		ACEERN
CC[C@@H](C#N)NC(=O)C1(F)CC1	843570648	630950426	/nfs/dbraw/zinc/95/04/26/630950426.db2.gz	JWSNSHPJUSBSCI-LURJTMIESA-N	0	0	170.187	0.907	10	30		ACEERN
CC1(C#N)CN(C(=O)C2(F)CC2)C1	843874456	630950458	/nfs/dbraw/zinc/95/04/58/630950458.db2.gz	LFBDSUDBJBTEFP-UHFFFAOYSA-N	0	0	182.198	0.861	10	30		ACEERN
C#CC(=O)N1C[C@@H](C)OC2(CCC2)C1	844099799	630950529	/nfs/dbraw/zinc/95/05/29/630950529.db2.gz	CONLGIHUHOOFSB-SECBINFHSA-N	0	0	193.246	0.790	10	30		ACEERN
C#CCC[C@@H](O)CNC(=O)C1(F)CC1	843877971	630950555	/nfs/dbraw/zinc/95/05/55/630950555.db2.gz	PDLHGLLYUUSVRH-MRVPVSSYSA-N	0	0	199.225	0.379	10	30		ACEERN
N#CCCNC(=O)C1(F)CC1	843868440	630950636	/nfs/dbraw/zinc/95/06/36/630950636.db2.gz	CTEJYEORXRZNKZ-UHFFFAOYSA-N	0	0	156.160	0.518	10	30		ACEERN
COC[C@@H]1CCN1C(=O)C#CC1CC1	843894218	630950848	/nfs/dbraw/zinc/95/08/48/630950848.db2.gz	FDNIOYXNBOBXQF-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCN(C)C(=O)C1(F)CC1	843867428	630950890	/nfs/dbraw/zinc/95/08/90/630950890.db2.gz	XSZOFFYWYJCLLG-UHFFFAOYSA-N	0	0	155.172	0.580	10	30		ACEERN
COC[C@H]1CCN1C(=O)C#CC1CC1	843894220	630950911	/nfs/dbraw/zinc/95/09/11/630950911.db2.gz	FDNIOYXNBOBXQF-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
CC#CC[C@@H](CO)NC(=O)C1(F)CC1	844116070	630951294	/nfs/dbraw/zinc/95/12/94/630951294.db2.gz	UKVJHNQMCPCUGM-QMMMGPOBSA-N	0	0	199.225	0.379	10	30		ACEERN
C[C@@H]1CCn2ncc(C(=O)NO)c2C1	844132758	630951415	/nfs/dbraw/zinc/95/14/15/630951415.db2.gz	XSFIYRCOJQNJRF-ZCFIWIBFSA-N	0	0	195.222	0.584	10	30		ACEERN
C#CC(=O)N(CC)CCSC	844123564	630951680	/nfs/dbraw/zinc/95/16/80/630951680.db2.gz	AOKRAFZYWDYCCG-UHFFFAOYSA-N	0	0	171.265	0.831	10	30		ACEERN
CC#CC[C@H](CO)NC(=O)C1(F)CC1	844116067	630951736	/nfs/dbraw/zinc/95/17/36/630951736.db2.gz	UKVJHNQMCPCUGM-MRVPVSSYSA-N	0	0	199.225	0.379	10	30		ACEERN
O=C(NO)c1cn(C2CCC2)nn1	844131380	630951815	/nfs/dbraw/zinc/95/18/15/630951815.db2.gz	KVLKJTCNBJESOT-UHFFFAOYSA-N	0	0	182.183	0.122	10	30		ACEERN
C#CCONC(=O)c1ccn(CC)n1	844142238	630951847	/nfs/dbraw/zinc/95/18/47/630951847.db2.gz	COWRMBNWGWAQNN-UHFFFAOYSA-N	0	0	193.206	0.198	10	30		ACEERN
C[C@H]1CCn2ncc(C(=O)NO)c2C1	844132757	630952200	/nfs/dbraw/zinc/95/22/00/630952200.db2.gz	XSFIYRCOJQNJRF-LURJTMIESA-N	0	0	195.222	0.584	10	30		ACEERN
N#Cc1cnn(C(=O)C2(F)CC2)c1N	844133475	630952207	/nfs/dbraw/zinc/95/22/07/630952207.db2.gz	VFJWHRPNUNRTKB-UHFFFAOYSA-N	0	0	194.169	0.479	10	30		ACEERN
CC#CC(=O)NC1(CC(=O)OC)CC1	846392243	630952573	/nfs/dbraw/zinc/95/25/73/630952573.db2.gz	DGBCTDIXGCTWRI-UHFFFAOYSA-N	0	0	195.218	0.222	10	30		ACEERN
C#C[C@@H]1CCCN(Cc2cn[nH]n2)C1	847018324	630953365	/nfs/dbraw/zinc/95/33/65/630953365.db2.gz	JBLUQHYTOKSKAG-SECBINFHSA-N	0	0	190.250	0.650	10	30		ACEERN
C#C[C@H]1CCCN(Cc2cn[nH]n2)C1	847018325	630953825	/nfs/dbraw/zinc/95/38/25/630953825.db2.gz	JBLUQHYTOKSKAG-VIFPVBQESA-N	0	0	190.250	0.650	10	30		ACEERN
C=CCn1cc(C2(O)CCC2)nn1	849141659	630960174	/nfs/dbraw/zinc/96/01/74/630960174.db2.gz	GJGCFBRKLZFVGC-UHFFFAOYSA-N	0	0	179.223	0.836	10	30		ACEERN
C=CCn1cc([C@@](C)(O)COC)nn1	849142306	630961867	/nfs/dbraw/zinc/96/18/67/630961867.db2.gz	VBHJRYQBGZSNDO-VIFPVBQESA-N	0	0	197.238	0.318	10	30		ACEERN
C=CCCn1cc(CC(=O)OC)nn1	849144667	630962364	/nfs/dbraw/zinc/96/23/64/630962364.db2.gz	HKACBZQASFJAQA-UHFFFAOYSA-N	0	0	195.222	0.570	10	30		ACEERN
C=CCn1cc([C@](C)(O)COC)nn1	849142305	630962495	/nfs/dbraw/zinc/96/24/95/630962495.db2.gz	VBHJRYQBGZSNDO-SECBINFHSA-N	0	0	197.238	0.318	10	30		ACEERN
C=C[C@H](O)C(=O)OCc1cncs1	849782960	630967655	/nfs/dbraw/zinc/96/76/55/630967655.db2.gz	KKSUEWBBYLBCFZ-ZETCQYMHSA-N	0	0	199.231	0.733	10	30		ACEERN
C[C@@H](O)CCOC(=O)CC1(C#N)CC1	849786242	630967694	/nfs/dbraw/zinc/96/76/94/630967694.db2.gz	KTRALRNWTBTQHA-MRVPVSSYSA-N	0	0	197.234	0.994	10	30		ACEERN
C[C@@H](CC#N)C(=O)O[C@H]1CCOC1	849852288	630968359	/nfs/dbraw/zinc/96/83/59/630968359.db2.gz	LWNHNKSCZIDZLF-YUMQZZPRSA-N	0	0	183.207	0.868	10	30		ACEERN
C=C[C@@H](O)C(=O)OCc1cncs1	849782959	630968674	/nfs/dbraw/zinc/96/86/74/630968674.db2.gz	KKSUEWBBYLBCFZ-SSDOTTSWSA-N	0	0	199.231	0.733	10	30		ACEERN
C[C@H](O)CCOC(=O)CC1(C#N)CC1	849786243	630968716	/nfs/dbraw/zinc/96/87/16/630968716.db2.gz	KTRALRNWTBTQHA-QMMMGPOBSA-N	0	0	197.234	0.994	10	30		ACEERN
CCn1cnc(C(=O)O[C@H](C)C#N)c1	850179601	630969404	/nfs/dbraw/zinc/96/94/04/630969404.db2.gz	DNCMGVKQVLZSOH-SSDOTTSWSA-N	0	0	193.206	0.972	10	30		ACEERN
C#CCOC(=O)[C@@H](OC)C1CCC1	850174713	630969802	/nfs/dbraw/zinc/96/98/02/630969802.db2.gz	ZNWPAIHPWFPILG-VIFPVBQESA-N	0	0	182.219	0.978	10	30		ACEERN
CCn1cnc(C(=O)O[C@@H](C)C#N)c1	850179602	630970175	/nfs/dbraw/zinc/97/01/75/630970175.db2.gz	DNCMGVKQVLZSOH-ZETCQYMHSA-N	0	0	193.206	0.972	10	30		ACEERN
CO[C@H](C(=O)OCC#N)C1CCC1	850174137	630970298	/nfs/dbraw/zinc/97/02/98/630970298.db2.gz	WAKLBGNXKAJOLZ-QMMMGPOBSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CCOC(=O)c1cn(CC)cn1	850180801	630970279	/nfs/dbraw/zinc/97/02/79/630970279.db2.gz	HEMOJBWACXHYBH-UHFFFAOYSA-N	0	0	178.191	0.693	10	30		ACEERN
C#CCOC(=O)[C@H](OC)C1CCC1	850174712	630971381	/nfs/dbraw/zinc/97/13/81/630971381.db2.gz	ZNWPAIHPWFPILG-SECBINFHSA-N	0	0	182.219	0.978	10	30		ACEERN
CO[C@@H](C(=O)OCC#N)C1CCC1	850174136	630972335	/nfs/dbraw/zinc/97/23/35/630972335.db2.gz	WAKLBGNXKAJOLZ-MRVPVSSYSA-N	0	0	183.207	0.868	10	30		ACEERN
COC[C@H](OC)C(=O)O[C@H](C)C#N	850196894	630975007	/nfs/dbraw/zinc/97/50/07/630975007.db2.gz	GRVIIVGVVCGMSR-RQJHMYQMSA-N	0	0	187.195	0.103	10	30		ACEERN
C#CCCOC(=O)[C@@H]1C[C@@H](C)CO1	885577019	630973093	/nfs/dbraw/zinc/97/30/93/630973093.db2.gz	SXGXWDPCZAQMBF-BDAKNGLRSA-N	0	0	182.219	0.978	10	30		ACEERN
C#CCCOC(=O)[C@@H]1C[C@H](C)CO1	885577021	630973226	/nfs/dbraw/zinc/97/32/26/630973226.db2.gz	SXGXWDPCZAQMBF-IUCAKERBSA-N	0	0	182.219	0.978	10	30		ACEERN
COC[C@H](OC)C(=O)O[C@@H](C)C#N	850196891	630973455	/nfs/dbraw/zinc/97/34/55/630973455.db2.gz	GRVIIVGVVCGMSR-BQBZGAKWSA-N	0	0	187.195	0.103	10	30		ACEERN
C#CCCOC(=O)[C@H]1C[C@@H](C)CO1	885577022	630973722	/nfs/dbraw/zinc/97/37/22/630973722.db2.gz	SXGXWDPCZAQMBF-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
COC[C@@H](OC)C(=O)O[C@@H](C)C#N	850196892	630973910	/nfs/dbraw/zinc/97/39/10/630973910.db2.gz	GRVIIVGVVCGMSR-NKWVEPMBSA-N	0	0	187.195	0.103	10	30		ACEERN
C#CCCOC(=O)[C@H]1C[C@H](C)CO1	885577020	630974331	/nfs/dbraw/zinc/97/43/31/630974331.db2.gz	SXGXWDPCZAQMBF-DTWKUNHWSA-N	0	0	182.219	0.978	10	30		ACEERN
CC#CCOC(=O)[C@H](COC)OC	850199626	630974498	/nfs/dbraw/zinc/97/44/98/630974498.db2.gz	AHJNSBBFKLIOFB-QMMMGPOBSA-N	0	0	186.207	0.214	10	30		ACEERN
COC[C@@H](OC)C(=O)O[C@H](C)C#N	850196893	630974730	/nfs/dbraw/zinc/97/47/30/630974730.db2.gz	GRVIIVGVVCGMSR-RNFRBKRXSA-N	0	0	187.195	0.103	10	30		ACEERN
CC#CCOC(=O)[C@@H](COC)OC	850199604	630974904	/nfs/dbraw/zinc/97/49/04/630974904.db2.gz	AHJNSBBFKLIOFB-MRVPVSSYSA-N	0	0	186.207	0.214	10	30		ACEERN
C=CCN(CC#N)CC(=O)OCC	110054697	630978666	/nfs/dbraw/zinc/97/86/66/630978666.db2.gz	ARIJVDNEVPSJJP-UHFFFAOYSA-N	0	0	182.223	0.561	10	30		ACEERN
C#C[C@H]1CCCN(Cc2cnon2)C1	852215054	630981474	/nfs/dbraw/zinc/98/14/74/630981474.db2.gz	CJFVPBIEFBVRMJ-VIFPVBQESA-N	0	0	191.234	0.915	10	30		ACEERN
C#C[C@@H]1CCCN(Cc2cnon2)C1	852215053	630982244	/nfs/dbraw/zinc/98/22/44/630982244.db2.gz	CJFVPBIEFBVRMJ-SECBINFHSA-N	0	0	191.234	0.915	10	30		ACEERN
COCCN(CC#N)Cc1cnon1	852153543	630983458	/nfs/dbraw/zinc/98/34/58/630983458.db2.gz	HXXJJDRBKBIIJW-UHFFFAOYSA-N	0	0	196.210	0.042	10	30		ACEERN
C#CCOCCN(CC#N)CCOC	852153562	630983819	/nfs/dbraw/zinc/98/38/19/630983819.db2.gz	IBLBHUPOXRRJGH-UHFFFAOYSA-N	0	0	196.250	0.108	10	30		ACEERN
C=C=CCNC(=O)[C@@H](C)CC#N	854578100	630985703	/nfs/dbraw/zinc/98/57/03/630985703.db2.gz	CKOAKCKRXPNLNT-QMMMGPOBSA-N	0	0	164.208	0.993	10	30		ACEERN
C#CCNC(=O)C(C)(C)n1cccn1	854257006	630985719	/nfs/dbraw/zinc/98/57/19/630985719.db2.gz	CUUBGARHTOYNJQ-UHFFFAOYSA-N	0	0	191.234	0.368	10	30		ACEERN
C#CCNC(=O)C[C@@H](C)[C@@H]1CCCO1	854257139	630985891	/nfs/dbraw/zinc/98/58/91/630985891.db2.gz	HPHJBGSPXPYFJL-ZJUUUORDSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)c1cn(CC)cn1	854256959	630986169	/nfs/dbraw/zinc/98/61/69/630986169.db2.gz	BRSFVIHPSUJALY-UHFFFAOYSA-N	0	0	177.207	0.266	10	30		ACEERN
C#CCNC(=O)[C@H](C)CC#N	854256982	630986377	/nfs/dbraw/zinc/98/63/77/630986377.db2.gz	CIODLWBJRNYASH-SSDOTTSWSA-N	0	0	150.181	0.286	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1=NCCS1	854292963	630986443	/nfs/dbraw/zinc/98/64/43/630986443.db2.gz	LQQRZNGNWVPNCL-ZCFIWIBFSA-N	0	0	197.263	0.755	10	30		ACEERN
C#CCNC(=O)C1(OCC)CCC1	854257455	630986487	/nfs/dbraw/zinc/98/64/87/630986487.db2.gz	QNVGKAPXZFEXCZ-UHFFFAOYSA-N	0	0	181.235	0.695	10	30		ACEERN
C=C=CCNC(=O)[C@H](C)CC#N	854578099	630986572	/nfs/dbraw/zinc/98/65/72/630986572.db2.gz	CKOAKCKRXPNLNT-MRVPVSSYSA-N	0	0	164.208	0.993	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC[C@H](OC)C1	854257218	630987039	/nfs/dbraw/zinc/98/70/39/630987039.db2.gz	JVBZHWHEMMLLNQ-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)[C@H]1CC[C@H](OC)C1	854257220	630987209	/nfs/dbraw/zinc/98/72/09/630987209.db2.gz	JVBZHWHEMMLLNQ-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
CC(C)C#CC(=O)N1CCO[C@@H]2C[C@@H]21	854597998	630987275	/nfs/dbraw/zinc/98/72/75/630987275.db2.gz	CNZOBQPQSTVNDE-VHSXEESVSA-N	0	0	193.246	0.646	10	30		ACEERN
C#CCNC(=O)[C@@H](OC)C1CCCC1	854257400	630987437	/nfs/dbraw/zinc/98/74/37/630987437.db2.gz	PADJOJUKZZEKIC-JTQLQIEISA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)C[C@H](C)[C@@H]1CCCO1	854257137	630987482	/nfs/dbraw/zinc/98/74/82/630987482.db2.gz	HPHJBGSPXPYFJL-UWVGGRQHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@@]12C[C@@H]1COC2(C)C	854257662	630988010	/nfs/dbraw/zinc/98/80/10/630988010.db2.gz	XPOFSJNUHDBHTB-LDYMZIIASA-N	0	0	193.246	0.551	10	30		ACEERN
C#CCNC(=O)[C@@H](C)CC#N	854256983	630988022	/nfs/dbraw/zinc/98/80/22/630988022.db2.gz	CIODLWBJRNYASH-ZETCQYMHSA-N	0	0	150.181	0.286	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1=NCCS1	854292962	630988103	/nfs/dbraw/zinc/98/81/03/630988103.db2.gz	LQQRZNGNWVPNCL-LURJTMIESA-N	0	0	197.263	0.755	10	30		ACEERN
C#CCNC(=O)C[C@H](C)[C@H]1CCCO1	854257138	630988543	/nfs/dbraw/zinc/98/85/43/630988543.db2.gz	HPHJBGSPXPYFJL-VHSXEESVSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)C[C@@H](C)[C@H]1CCCO1	854257136	630988724	/nfs/dbraw/zinc/98/87/24/630988724.db2.gz	HPHJBGSPXPYFJL-NXEZZACHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@H](OC)C1CCCC1	854257401	630988784	/nfs/dbraw/zinc/98/87/84/630988784.db2.gz	PADJOJUKZZEKIC-SNVBAGLBSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCNC(=O)[C@]12C[C@H]1COC2(C)C	854257661	630989010	/nfs/dbraw/zinc/98/90/10/630989010.db2.gz	XPOFSJNUHDBHTB-KWQFWETISA-N	0	0	193.246	0.551	10	30		ACEERN
CC(C)C#CC(=O)Nc1cn(C)nn1	854576345	630989056	/nfs/dbraw/zinc/98/90/56/630989056.db2.gz	MHVOMVORSHPXLX-UHFFFAOYSA-N	0	0	192.222	0.413	10	30		ACEERN
CC(C)C#CC(=O)N1CCO[C@H]2C[C@H]21	854597999	630989121	/nfs/dbraw/zinc/98/91/21/630989121.db2.gz	CNZOBQPQSTVNDE-ZJUUUORDSA-N	0	0	193.246	0.646	10	30		ACEERN
C#CCNC(=O)[C@H]1CC[C@@H](OC)C1	854257219	630989259	/nfs/dbraw/zinc/98/92/59/630989259.db2.gz	JVBZHWHEMMLLNQ-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)[C@@H]1CC[C@@H](OC)C1	854257221	630989321	/nfs/dbraw/zinc/98/93/21/630989321.db2.gz	JVBZHWHEMMLLNQ-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNC(=O)c1conc1CC	854257131	630989630	/nfs/dbraw/zinc/98/96/30/630989630.db2.gz	HGPOVDOTFGSEMU-UHFFFAOYSA-N	0	0	178.191	0.600	10	30		ACEERN
C[C@H](CC#N)C(=O)NOCC1CC1	854638343	630990059	/nfs/dbraw/zinc/99/00/59/630990059.db2.gz	CKIMJDIUFIFWHA-SSDOTTSWSA-N	0	0	182.223	0.994	10	30		ACEERN
C[C@@H](CC#N)C(=O)NOCC1CC1	854638344	630990223	/nfs/dbraw/zinc/99/02/23/630990223.db2.gz	CKIMJDIUFIFWHA-ZETCQYMHSA-N	0	0	182.223	0.994	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CC(=C)C	854773253	630991329	/nfs/dbraw/zinc/99/13/29/630991329.db2.gz	GQOLGXRWAHCLPU-UWVGGRQHSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@H](CO)NC(=O)C(C)=C(C)C	854773224	630991341	/nfs/dbraw/zinc/99/13/41/630991341.db2.gz	GWOQXNDXXDSHKJ-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CC(=C)C	854773254	630991350	/nfs/dbraw/zinc/99/13/50/630991350.db2.gz	GQOLGXRWAHCLPU-VHSXEESVSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C=C(CC)CC	854773293	630991354	/nfs/dbraw/zinc/99/13/54/630991354.db2.gz	HKCNQIHQRIJDGB-JTQLQIEISA-N	0	0	195.262	0.843	10	30		ACEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CC(=C)C	854773255	630991373	/nfs/dbraw/zinc/99/13/73/630991373.db2.gz	GQOLGXRWAHCLPU-ZJUUUORDSA-N	0	0	195.262	0.699	10	30		ACEERN
C#C[C@@H](CO)NC(=O)C(C)=C(C)C	854773225	630991379	/nfs/dbraw/zinc/99/13/79/630991379.db2.gz	GWOQXNDXXDSHKJ-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
C#C[C@H](CO)NC(=O)[C@H](C)CC(=C)C	854773252	630991387	/nfs/dbraw/zinc/99/13/87/630991387.db2.gz	GQOLGXRWAHCLPU-NXEZZACHSA-N	0	0	195.262	0.699	10	30		ACEERN
C=CCCONC(=O)C[C@H](O)CC	856036000	630992886	/nfs/dbraw/zinc/99/28/86/630992886.db2.gz	QWDDOCCUIKUYPQ-MRVPVSSYSA-N	0	0	187.239	0.771	10	30		ACEERN
C=CCOCCCNC(=O)C#CC	855778590	630992935	/nfs/dbraw/zinc/99/29/35/630992935.db2.gz	OCONIXJZWMFTIV-UHFFFAOYSA-N	0	0	181.235	0.719	10	30		ACEERN
CC#CC(=O)NCCc1ccoc1	855769371	630992975	/nfs/dbraw/zinc/99/29/75/630992975.db2.gz	CYJANUHJLCJQNK-UHFFFAOYSA-N	0	0	177.203	0.962	10	30		ACEERN
C=CCOCCCNC(=O)C(=C)CO	855778449	630993823	/nfs/dbraw/zinc/99/38/23/630993823.db2.gz	JZVYTPHTWIWLFZ-UHFFFAOYSA-N	0	0	199.250	0.244	10	30		ACEERN
C=CCCONC(=O)C[C@@H](O)CC	856036001	630994401	/nfs/dbraw/zinc/99/44/01/630994401.db2.gz	QWDDOCCUIKUYPQ-QMMMGPOBSA-N	0	0	187.239	0.771	10	30		ACEERN
C=C(CO)C(=O)N1CC(CC2CC2)C1	857738249	630995048	/nfs/dbraw/zinc/99/50/48/630995048.db2.gz	SEZGBSMNFATVOB-UHFFFAOYSA-N	0	0	195.262	0.793	10	30		ACEERN
C#CC(=O)N[C@@H](C#C)C1CCOCC1	856115716	630995870	/nfs/dbraw/zinc/99/58/70/630995870.db2.gz	IFGZXTVOOJSLIH-JTQLQIEISA-N	0	0	191.230	0.164	10	30		ACEERN
C#CC(=O)N[C@H](C#C)C1CCOCC1	856115717	630998466	/nfs/dbraw/zinc/99/84/66/630998466.db2.gz	IFGZXTVOOJSLIH-SNVBAGLBSA-N	0	0	191.230	0.164	10	30		ACEERN
C=CCONC(=O)c1nccn1C	857774137	630998884	/nfs/dbraw/zinc/99/88/84/630998884.db2.gz	ZUBHQJFSZTZCNE-UHFFFAOYSA-N	0	0	181.195	0.268	10	30		ACEERN
Cn1ccnc1C(=O)N1CC(C#N)C1	857773570	630999079	/nfs/dbraw/zinc/99/90/79/630999079.db2.gz	QINSPHSUVDKTDP-UHFFFAOYSA-N	0	0	190.206	0.016	10	30		ACEERN
CC#CCN(C)C(=O)c1nccn1C	857772858	630999386	/nfs/dbraw/zinc/99/93/86/630999386.db2.gz	ABAVOLCCTATLRU-UHFFFAOYSA-N	0	0	191.234	0.515	10	30		ACEERN
C#CCCOC(=O)N[C@H](C)C(C)(C)O	859006839	631000114	/nfs/dbraw/zinc/00/01/14/631000114.db2.gz	UQPJTRLNDHBRMQ-MRVPVSSYSA-N	0	0	199.250	0.895	10	30		ACEERN
C#CCCOC(=O)NCC[C@@H](C)O	859003831	631000285	/nfs/dbraw/zinc/00/02/85/631000285.db2.gz	YLIMBOBYFWJCLN-MRVPVSSYSA-N	0	0	185.223	0.507	10	30		ACEERN
CC#CC(=O)N1CC2(CCCO2)C1	862820932	631003213	/nfs/dbraw/zinc/00/32/13/631003213.db2.gz	MOIHHPZWUMJAQR-UHFFFAOYSA-N	0	0	179.219	0.401	10	30		ACEERN
C#CC(=O)N[C@H](CO)CCC(C)C	862777231	631003230	/nfs/dbraw/zinc/00/32/30/631003230.db2.gz	CPAHDRHSJWCSGV-VIFPVBQESA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@@H](CC#N)C(=O)Nn1cccn1	862769646	631003248	/nfs/dbraw/zinc/00/32/48/631003248.db2.gz	LFXDAWOHISXQGZ-ZETCQYMHSA-N	0	0	178.195	0.503	10	30		ACEERN
CON=CC(=O)N(C1CC1)C1CC1	862851155	631003375	/nfs/dbraw/zinc/00/33/75/631003375.db2.gz	BVRXJPOQZRSUIB-UHFFFAOYSA-N	0	0	182.223	0.772	10	30		ACEERN
CC[C@](C)(C#N)C(=O)Nn1cccn1	862770300	631003451	/nfs/dbraw/zinc/00/34/51/631003451.db2.gz	QRCJXPFMTHKKAA-SECBINFHSA-N	0	0	192.222	0.893	10	30		ACEERN
N#CCCCC(=O)Nn1cccn1	862769680	631003554	/nfs/dbraw/zinc/00/35/54/631003554.db2.gz	LOXILYWSEVBSNU-UHFFFAOYSA-N	0	0	178.195	0.647	10	30		ACEERN
C[C@H](CC#N)C(=O)Nn1cccn1	862769645	631003593	/nfs/dbraw/zinc/00/35/93/631003593.db2.gz	LFXDAWOHISXQGZ-SSDOTTSWSA-N	0	0	178.195	0.503	10	30		ACEERN
CC(C)C#CC(=O)Nn1cccn1	862769409	631003666	/nfs/dbraw/zinc/00/36/66/631003666.db2.gz	FPGIMMYMFMQVET-UHFFFAOYSA-N	0	0	177.207	0.613	10	30		ACEERN
C#CC(=O)N1CCC(=O)CC(C)(C)C1	862773889	631003686	/nfs/dbraw/zinc/00/36/86/631003686.db2.gz	CMARBZHBRQAUEI-UHFFFAOYSA-N	0	0	193.246	0.837	10	30		ACEERN
CC[C@@](C)(C#N)C(=O)Nn1cccn1	862770301	631003754	/nfs/dbraw/zinc/00/37/54/631003754.db2.gz	QRCJXPFMTHKKAA-VIFPVBQESA-N	0	0	192.222	0.893	10	30		ACEERN
C#CC(=O)N[C@@H](CO)CCC(C)C	862777230	631003866	/nfs/dbraw/zinc/00/38/66/631003866.db2.gz	CPAHDRHSJWCSGV-SECBINFHSA-N	0	0	183.251	0.533	10	30		ACEERN
CON=CC(=O)N1CC2(CCCO2)C1	862821050	631004014	/nfs/dbraw/zinc/00/40/14/631004014.db2.gz	PHQRGRCYCSMKFA-UHFFFAOYSA-N	0	0	198.222	0.010	10	30		ACEERN
O=C(C#CC1CC1)Nn1cccn1	862769634	631004017	/nfs/dbraw/zinc/00/40/17/631004017.db2.gz	KKRJCJWEEWCKFN-UHFFFAOYSA-N	0	0	175.191	0.367	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NC/C=C/C	863111446	631004520	/nfs/dbraw/zinc/00/45/20/631004520.db2.gz	AXMICFUCUIYGLY-DNQSNQRASA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCON=Cc1nnc(C)s1	863111473	631004565	/nfs/dbraw/zinc/00/45/65/631004565.db2.gz	BWZBPUMZMUZALM-UHFFFAOYSA-N	0	0	181.220	0.830	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NC/C=C\C	863111448	631004753	/nfs/dbraw/zinc/00/47/53/631004753.db2.gz	AXMICFUCUIYGLY-RNEXMXFGSA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCO[C@H](C)C(=O)NC/C=C/C	863111447	631004821	/nfs/dbraw/zinc/00/48/21/631004821.db2.gz	AXMICFUCUIYGLY-OTQAPUNGSA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCO[C@H](C)C(=O)NC/C=C\C	863111449	631004975	/nfs/dbraw/zinc/00/49/75/631004975.db2.gz	AXMICFUCUIYGLY-XTULLQBASA-N	0	0	181.235	0.717	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@@H](C)O[C@H]1C	864410212	631005641	/nfs/dbraw/zinc/00/56/41/631005641.db2.gz	GAPUUTWGUVFKSS-HRDYMLBCSA-N	0	0	196.250	0.485	10	30		ACEERN
C#CCNC(=O)N1CC2(CCCO2)C1	864397963	631005847	/nfs/dbraw/zinc/00/58/47/631005847.db2.gz	CMOCDPSHCJJRIM-UHFFFAOYSA-N	0	0	194.234	0.194	10	30		ACEERN
CC(C)NC(=O)[C@@]1(C#N)CCCOC1	864372183	631005926	/nfs/dbraw/zinc/00/59/26/631005926.db2.gz	JKMSSTWZLZRJBT-SNVBAGLBSA-N	0	0	196.250	0.831	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@H](C)O[C@@H]1C	864410211	631006173	/nfs/dbraw/zinc/00/61/73/631006173.db2.gz	GAPUUTWGUVFKSS-DJLDLDEBSA-N	0	0	196.250	0.485	10	30		ACEERN
C#CCNC(=O)NCC(C)(C)F	864406899	631006279	/nfs/dbraw/zinc/00/62/79/631006279.db2.gz	MSRKOPVHEILIFS-UHFFFAOYSA-N	0	0	172.203	0.667	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@@H](C)O[C@@H]1C	864410213	631006314	/nfs/dbraw/zinc/00/63/14/631006314.db2.gz	GAPUUTWGUVFKSS-IWSPIJDZSA-N	0	0	196.250	0.485	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@H](C)O[C@H]1C	864410214	631006382	/nfs/dbraw/zinc/00/63/82/631006382.db2.gz	GAPUUTWGUVFKSS-XHNCKOQMSA-N	0	0	196.250	0.485	10	30		ACEERN
C#CCNC(=O)N(C1CC1)C1CC1	864399100	631006614	/nfs/dbraw/zinc/00/66/14/631006614.db2.gz	CBQBOHUDCHXBFF-UHFFFAOYSA-N	0	0	178.235	0.956	10	30		ACEERN
CC(C)NC(=O)[C@]1(C#N)CCCOC1	864372182	631006783	/nfs/dbraw/zinc/00/67/83/631006783.db2.gz	JKMSSTWZLZRJBT-JTQLQIEISA-N	0	0	196.250	0.831	10	30		ACEERN
C=CCN(C)Cc1cnc(N)cn1	873210130	631008739	/nfs/dbraw/zinc/00/87/39/631008739.db2.gz	WKYRWZLGMPQYNX-UHFFFAOYSA-N	0	0	178.239	0.677	10	30		ACEERN
C=C(Cl)C[C@@H]([NH3+])C(=O)[N-]OCC	876706131	631009710	/nfs/dbraw/zinc/00/97/10/631009710.db2.gz	ICUFQFFVJZKTNK-ZCFIWIBFSA-N	0	0	192.646	0.524	10	30		ACEERN
C=C(Cl)C[C@H]([NH3+])C(=O)[N-]OCC	876706130	631009955	/nfs/dbraw/zinc/00/99/55/631009955.db2.gz	ICUFQFFVJZKTNK-LURJTMIESA-N	0	0	192.646	0.524	10	30		ACEERN
C#CCN(C)C(=O)c1cnn(C)c1	130720439	631012785	/nfs/dbraw/zinc/01/27/85/631012785.db2.gz	CCSOSZRBCKOKPQ-UHFFFAOYSA-N	0	0	177.207	0.125	10	30		ACEERN
C=C(C)CCON=C(N)CO	883012363	631012886	/nfs/dbraw/zinc/01/28/86/631012886.db2.gz	CRKIOYNDAUHBOB-UHFFFAOYSA-N	0	0	158.201	0.443	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1CC[C@H]1OC	889334651	631013453	/nfs/dbraw/zinc/01/34/53/631013453.db2.gz	RGMVDRLONQGLQW-DTWKUNHWSA-N	0	0	181.235	0.646	10	30		ACEERN
CC#CC(=O)N(C)[C@H]1CC[C@@H]1OC	889334652	631013688	/nfs/dbraw/zinc/01/36/88/631013688.db2.gz	RGMVDRLONQGLQW-IUCAKERBSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@H](C)NC(=O)N[C@@]12COC[C@@H]1C2	889336024	631013697	/nfs/dbraw/zinc/01/36/97/631013697.db2.gz	WLFADIAENJGIGI-NRPADANISA-N	0	0	194.234	0.096	10	30		ACEERN
CC#CC(=O)N(C)[C@@H]1CC[C@@H]1OC	889334650	631013802	/nfs/dbraw/zinc/01/38/02/631013802.db2.gz	RGMVDRLONQGLQW-BDAKNGLRSA-N	0	0	181.235	0.646	10	30		ACEERN
CC#CC(=O)N(C)[C@@H]1CC[C@H]1OC	889334653	631013899	/nfs/dbraw/zinc/01/38/99/631013899.db2.gz	RGMVDRLONQGLQW-RKDXNWHRSA-N	0	0	181.235	0.646	10	30		ACEERN
C#C[C@@H](C)NC(=O)N[C@@]12COC[C@@H]1C2	889336025	631013915	/nfs/dbraw/zinc/01/39/15/631013915.db2.gz	WLFADIAENJGIGI-WEDXCCLWSA-N	0	0	194.234	0.096	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@H](C)CO1	890268129	631014530	/nfs/dbraw/zinc/01/45/30/631014530.db2.gz	KMTDIZQWXJIJLX-GUBZILKMSA-N	0	0	195.262	0.892	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1C[C@@H](C)CO1	890268130	631014661	/nfs/dbraw/zinc/01/46/61/631014661.db2.gz	KMTDIZQWXJIJLX-KXUCPTDWSA-N	0	0	195.262	0.892	10	30		ACEERN
C#CCN1CCCn2nncc2C1	886452444	631015679	/nfs/dbraw/zinc/01/56/79/631015679.db2.gz	CLFOICULGBVODN-UHFFFAOYSA-N	0	0	176.223	0.117	10	30		ACEERN
C#CC(=O)N1CCOC[C@@H]1CC1CC1	886460707	631015912	/nfs/dbraw/zinc/01/59/12/631015912.db2.gz	WNLJYKRKJIKNGW-JTQLQIEISA-N	0	0	193.246	0.647	10	30		ACEERN
CC#CCN1CCCn2nncc2C1	886455634	631016010	/nfs/dbraw/zinc/01/60/10/631016010.db2.gz	VOWZHFJYRZWEKS-UHFFFAOYSA-N	0	0	190.250	0.507	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@H]1C[C@H](C)CO1	890268131	631016647	/nfs/dbraw/zinc/01/66/47/631016647.db2.gz	KMTDIZQWXJIJLX-LPEHRKFASA-N	0	0	195.262	0.892	10	30		ACEERN
C#CC(=O)N1CCOC[C@H]1CC1CC1	886460708	631016989	/nfs/dbraw/zinc/01/69/89/631016989.db2.gz	WNLJYKRKJIKNGW-SNVBAGLBSA-N	0	0	193.246	0.647	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)[C@@H]1C[C@@H](C)CO1	890268132	631017288	/nfs/dbraw/zinc/01/72/88/631017288.db2.gz	KMTDIZQWXJIJLX-UTLUCORTSA-N	0	0	195.262	0.892	10	30		ACEERN
C#CCN(CC#N)C(=O)CC1CC1	300828044	631023849	/nfs/dbraw/zinc/02/38/49/631023849.db2.gz	HCHMCTDMZRRZOJ-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
C#CCN(CC#N)C(=O)CCSC	300904815	631023954	/nfs/dbraw/zinc/02/39/54/631023954.db2.gz	WWRSFESHKGJZPO-UHFFFAOYSA-N	0	0	196.275	0.725	10	30		ACEERN
CSC[C@@H](C)C(=O)NO	300730208	631024166	/nfs/dbraw/zinc/02/41/66/631024166.db2.gz	IENAARQIIUWIMP-SCSAIBSYSA-N	0	0	149.215	0.491	10	30		ACEERN
C#C[C@H](NC(=O)[C@H](C)C#N)C(C)C	300868406	631024403	/nfs/dbraw/zinc/02/44/03/631024403.db2.gz	HHHZZDTUOALNNW-BDAKNGLRSA-N	0	0	178.235	0.920	10	30		ACEERN
C#C[C@@H](NC(=O)[C@H](C)C#N)C(C)C	300868411	631024727	/nfs/dbraw/zinc/02/47/27/631024727.db2.gz	HHHZZDTUOALNNW-RKDXNWHRSA-N	0	0	178.235	0.920	10	30		ACEERN
C#CCN(CC#N)C(=O)C(F)(F)F	300824506	631025224	/nfs/dbraw/zinc/02/52/24/631025224.db2.gz	GOVPTNWBMPJYGK-UHFFFAOYSA-N	0	0	190.124	0.534	10	30		ACEERN
C#C[C@@H](NC(=O)[C@@H](C)C#N)C(C)C	300868407	631025565	/nfs/dbraw/zinc/02/55/65/631025565.db2.gz	HHHZZDTUOALNNW-DTWKUNHWSA-N	0	0	178.235	0.920	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1CCOC[C@@H]1C	300886654	631025584	/nfs/dbraw/zinc/02/55/84/631025584.db2.gz	SXBUGNZQLWFFRT-VHSXEESVSA-N	0	0	195.262	0.751	10	30		ACEERN
C#CC(=O)NCC[C@H]1CCCC[C@H]1O	887544575	631026001	/nfs/dbraw/zinc/02/60/01/631026001.db2.gz	HCCZYEPSGMRPQF-NXEZZACHSA-N	0	0	195.262	0.677	10	30		ACEERN
CSC[C@H](C)C(=O)NO	300730207	631026121	/nfs/dbraw/zinc/02/61/21/631026121.db2.gz	IENAARQIIUWIMP-BYPYZUCNSA-N	0	0	149.215	0.491	10	30		ACEERN
C#C[C@H](NC(=O)[C@@H](C)C#N)C(C)C	300868409	631026221	/nfs/dbraw/zinc/02/62/21/631026221.db2.gz	HHHZZDTUOALNNW-IUCAKERBSA-N	0	0	178.235	0.920	10	30		ACEERN
C#CCN(CC#N)C(=O)C1CCC1	300797519	631026369	/nfs/dbraw/zinc/02/63/69/631026369.db2.gz	DEOFBQQVIOWVOE-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
CC(=O)N1CCO[C@@](C)(C#N)C1	887663857	631027180	/nfs/dbraw/zinc/02/71/80/631027180.db2.gz	PNQMLXSLGBVZQB-QMMMGPOBSA-N	0	0	168.196	0.147	10	30		ACEERN
CC(=O)N1CCO[C@](C)(C#N)C1	887663856	631027981	/nfs/dbraw/zinc/02/79/81/631027981.db2.gz	PNQMLXSLGBVZQB-MRVPVSSYSA-N	0	0	168.196	0.147	10	30		ACEERN
CC#CC(=O)N1C[C@H]2CSC[C@H]2C1	924001221	631028972	/nfs/dbraw/zinc/02/89/72/631028972.db2.gz	SYYADOUMURFEKW-DTORHVGOSA-N	0	0	195.287	0.831	10	30		ACEERN
CC[C@H](C#N)OC(=O)[C@@H]1C[C@H]1OC	924125834	631029271	/nfs/dbraw/zinc/02/92/71/631029271.db2.gz	URAHBXKWDMOAQA-BWZBUEFSSA-N	0	0	183.207	0.867	10	30		ACEERN
C[C@H](C#N)OC(=O)CC1(C)COC1	924111520	631029392	/nfs/dbraw/zinc/02/93/92/631029392.db2.gz	PTKDFTSQMQNGAA-SSDOTTSWSA-N	0	0	183.207	0.868	10	30		ACEERN
COCC#CCOC(=O)[C@@H]1C[C@H]1OC	924125981	631029437	/nfs/dbraw/zinc/02/94/37/631029437.db2.gz	YYHCJYCEQWFFSM-RKDXNWHRSA-N	0	0	198.218	0.214	10	30		ACEERN
C#CCN(C)S(=O)(=O)CC1CC1	130758452	631029658	/nfs/dbraw/zinc/02/96/58/631029658.db2.gz	GILXBMASDUBMIW-UHFFFAOYSA-N	0	0	187.264	0.291	10	30		ACEERN
C#CCCOC(=O)CC1(C)COC1	924116319	631029869	/nfs/dbraw/zinc/02/98/69/631029869.db2.gz	DGJQZMJENJZWFD-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
CC#CCCOC(=O)[C@@H]1C[C@H]1OC	924125975	631030000	/nfs/dbraw/zinc/03/00/00/631030000.db2.gz	YUYZRGQMCVDJQI-RKDXNWHRSA-N	0	0	182.219	0.978	10	30		ACEERN
C=CCOC(=O)[C@@H]1C[C@H]1OC	924123249	631030083	/nfs/dbraw/zinc/03/00/83/631030083.db2.gz	KYUDFRLUYFWLCM-RNFRBKRXSA-N	0	0	156.181	0.751	10	30		ACEERN
C[C@@H](C#N)OC(=O)CC1(C)COC1	924111521	631030189	/nfs/dbraw/zinc/03/01/89/631030189.db2.gz	PTKDFTSQMQNGAA-ZETCQYMHSA-N	0	0	183.207	0.868	10	30		ACEERN
CC[C@@H](C#N)OC(=O)[C@@H]1C[C@H]1OC	924125835	631030244	/nfs/dbraw/zinc/03/02/44/631030244.db2.gz	URAHBXKWDMOAQA-XLPZGREQSA-N	0	0	183.207	0.867	10	30		ACEERN
C#CCOC(=O)CC1(C)COC1	924112082	631030348	/nfs/dbraw/zinc/03/03/48/631030348.db2.gz	HMZJZSAUXAMTQQ-UHFFFAOYSA-N	0	0	168.192	0.589	10	30		ACEERN
C#CC(=O)N1CC[C@@]2(CO)CCC[C@@H]12	924133539	631030428	/nfs/dbraw/zinc/03/04/28/631030428.db2.gz	RHEXVKKCANWMSP-MWLCHTKSSA-N	0	0	193.246	0.383	10	30		ACEERN
CC1(CC(=O)OCC#N)COC1	924111075	631030480	/nfs/dbraw/zinc/03/04/80/631030480.db2.gz	BHYWJRJMNYQDKE-UHFFFAOYSA-N	0	0	169.180	0.480	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)OCCCC#N	924122999	631030884	/nfs/dbraw/zinc/03/08/84/631030884.db2.gz	CJBKLFMZFWBYMV-HTQZYQBOSA-N	0	0	183.207	0.868	10	30		ACEERN
C#CC(=O)NC[C@H]1CC2(CCC2)CO1	924120183	631030929	/nfs/dbraw/zinc/03/09/29/631030929.db2.gz	CTRCKGGBFQDIMH-SECBINFHSA-N	0	0	193.246	0.695	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)OCC#N	924122004	631031165	/nfs/dbraw/zinc/03/11/65/631031165.db2.gz	RMXDJRLUBXTOBT-PHDIDXHHSA-N	0	0	155.153	0.088	10	30		ACEERN
CC#CCOC(=O)[C@@H]1C[C@H]1OC	924124867	631031172	/nfs/dbraw/zinc/03/11/72/631031172.db2.gz	MQRDWYAXHUTMBU-HTQZYQBOSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CC(=O)NC[C@@H]1CC2(CCC2)CO1	924120184	631031207	/nfs/dbraw/zinc/03/12/07/631031207.db2.gz	CTRCKGGBFQDIMH-VIFPVBQESA-N	0	0	193.246	0.695	10	30		ACEERN
C#CCCOC(=O)[C@@H]1C[C@H]1OC	924125502	631031267	/nfs/dbraw/zinc/03/12/67/631031267.db2.gz	KPLUWTNGFVIJBM-HTQZYQBOSA-N	0	0	168.192	0.588	10	30		ACEERN
C#CC(=O)N1CC[C@H]([C@@H]2CCCO2)C1	924459150	631031548	/nfs/dbraw/zinc/03/15/48/631031548.db2.gz	ZHJOELQXASKICH-UWVGGRQHSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N1CC[C@@H]([C@H]2CCCO2)C1	924459149	631031833	/nfs/dbraw/zinc/03/18/33/631031833.db2.gz	ZHJOELQXASKICH-NXEZZACHSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CC(=O)N1CC[C@@H]([C@@H]2CCCO2)C1	924459153	631032312	/nfs/dbraw/zinc/03/23/12/631032312.db2.gz	ZHJOELQXASKICH-ZJUUUORDSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCOC(=O)CC1(CC)COC1	924346638	631032799	/nfs/dbraw/zinc/03/27/99/631032799.db2.gz	JHHIAKZSMLJJFH-UHFFFAOYSA-N	0	0	182.219	0.980	10	30		ACEERN
C#CC(=O)N1CC[C@H]([C@H]2CCCO2)C1	924459152	631033952	/nfs/dbraw/zinc/03/39/52/631033952.db2.gz	ZHJOELQXASKICH-VHSXEESVSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCN1C(=O)N[C@](C)(CCF)C1=O	925273674	631040312	/nfs/dbraw/zinc/04/03/12/631040312.db2.gz	HBJXFEYDWAKOPN-SECBINFHSA-N	0	0	198.197	0.290	10	30		ACEERN
C#CCN1C(=O)N[C@@](C)(CCF)C1=O	925273675	631041528	/nfs/dbraw/zinc/04/15/28/631041528.db2.gz	HBJXFEYDWAKOPN-VIFPVBQESA-N	0	0	198.197	0.290	10	30		ACEERN
C#CCN1C(=O)N2CC3CC2(C3)C1=O	925275701	631041594	/nfs/dbraw/zinc/04/15/94/631041594.db2.gz	SSELCQHXGJRSDF-UHFFFAOYSA-N	0	0	190.202	0.046	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1(C2CC2)CCC1	925715307	631049312	/nfs/dbraw/zinc/04/93/12/631049312.db2.gz	GLOOBGOUQFMONB-SECBINFHSA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)NC1(C2CC2)CCC1	925715308	631051072	/nfs/dbraw/zinc/05/10/72/631051072.db2.gz	GLOOBGOUQFMONB-VIFPVBQESA-N	0	0	195.262	0.982	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCO[C@@H](C)CC1	928545662	631072987	/nfs/dbraw/zinc/07/29/87/631072987.db2.gz	HDAHEHXMAWDJIJ-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C#CC(=O)NCC(C)(C)CC(=O)OC	927966343	631073219	/nfs/dbraw/zinc/07/32/19/631073219.db2.gz	UQTZIWOKCBLLGT-UHFFFAOYSA-N	0	0	197.234	0.325	10	30		ACEERN
CO[C@@H]1CCCN(NC(=O)CC#N)C1	928418788	631073245	/nfs/dbraw/zinc/07/32/45/631073245.db2.gz	NCVKLUNOVVFRAW-MRVPVSSYSA-N	0	0	197.238	0.042	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCO[C@@H](C)CC1	928545661	631073986	/nfs/dbraw/zinc/07/39/86/631073986.db2.gz	HDAHEHXMAWDJIJ-DTWKUNHWSA-N	0	0	199.250	0.171	10	30		ACEERN
COC(=O)/C(C)=C/CNC(=O)CC#N	927978851	631074332	/nfs/dbraw/zinc/07/43/32/631074332.db2.gz	ZLUFWOOQGIZYGH-QPJJXVBHSA-N	0	0	196.206	0.136	10	30		ACEERN
CC#CC(=O)N1CCO[C@H](C)CC1	928539849	631074464	/nfs/dbraw/zinc/07/44/64/631074464.db2.gz	IBCIVODJSIMZJT-SECBINFHSA-N	0	0	181.235	0.647	10	30		ACEERN
CC#CC(=O)N1CCO[C@@H](C)CC1	928539852	631075039	/nfs/dbraw/zinc/07/50/39/631075039.db2.gz	IBCIVODJSIMZJT-VIFPVBQESA-N	0	0	181.235	0.647	10	30		ACEERN
CC#CC(=O)NC/C=C(/C)C(=O)OC	927977502	631075395	/nfs/dbraw/zinc/07/53/95/631075395.db2.gz	NBRKMILTYMBFRT-VURMDHGXSA-N	0	0	195.218	0.245	10	30		ACEERN
CO[C@H]1CCCN(NC(=O)CC#N)C1	928418789	631075503	/nfs/dbraw/zinc/07/55/03/631075503.db2.gz	NCVKLUNOVVFRAW-QMMMGPOBSA-N	0	0	197.238	0.042	10	30		ACEERN
C=C[C@@H](O)C(=O)N1CCO[C@H](C)CC1	928545663	631075598	/nfs/dbraw/zinc/07/55/98/631075598.db2.gz	HDAHEHXMAWDJIJ-RKDXNWHRSA-N	0	0	199.250	0.171	10	30		ACEERN
CC#CC(=O)NC/C=C(\C)C(=O)OC	927977501	631076356	/nfs/dbraw/zinc/07/63/56/631076356.db2.gz	NBRKMILTYMBFRT-SOFGYWHQSA-N	0	0	195.218	0.245	10	30		ACEERN
C=C[C@H](O)C(=O)N1CCO[C@H](C)CC1	928545660	631076532	/nfs/dbraw/zinc/07/65/32/631076532.db2.gz	HDAHEHXMAWDJIJ-BDAKNGLRSA-N	0	0	199.250	0.171	10	30		ACEERN
COC(=O)/C(C)=C\CNC(=O)CC#N	927978844	631076595	/nfs/dbraw/zinc/07/65/95/631076595.db2.gz	ZLUFWOOQGIZYGH-DAXSKMNVSA-N	0	0	196.206	0.136	10	30		ACEERN
CC(=O)N[C@@H](CC#N)C(F)(F)F	928817211	631077564	/nfs/dbraw/zinc/07/75/64/631077564.db2.gz	ZWFYFZFIDDFOOC-YFKPBYRVSA-N	0	0	180.129	0.967	10	30		ACEERN
C#CCN(C(=O)CC(=O)OC)C(C)C	928628231	631077543	/nfs/dbraw/zinc/07/75/43/631077543.db2.gz	IEULFZBMGQNKPL-UHFFFAOYSA-N	0	0	197.234	0.420	10	30		ACEERN
C#CCN(C(=O)[C@H](O)/C=C\C)C(C)C	928623548	631077571	/nfs/dbraw/zinc/07/75/71/631077571.db2.gz	NTLMPDYFFAETPP-ONRRBMGISA-N	0	0	195.262	0.794	10	30		ACEERN
C#CCN(C(=O)[C@H](O)/C=C/C)C(C)C	928623545	631078028	/nfs/dbraw/zinc/07/80/28/631078028.db2.gz	NTLMPDYFFAETPP-BREXMAIKSA-N	0	0	195.262	0.794	10	30		ACEERN
C#CCN(C(=O)[C@@H](O)/C=C\C)C(C)C	928623547	631078099	/nfs/dbraw/zinc/07/80/99/631078099.db2.gz	NTLMPDYFFAETPP-BXKUYDPTSA-N	0	0	195.262	0.794	10	30		ACEERN
C=CCCC(=O)N(CC)CCC(N)=O	928824388	631078572	/nfs/dbraw/zinc/07/85/72/631078572.db2.gz	OHAKBCKUDQBRRQ-UHFFFAOYSA-N	0	0	198.266	0.677	10	30		ACEERN
C#CCN(C(=O)[C@@H](O)/C=C/C)C(C)C	928623549	631079175	/nfs/dbraw/zinc/07/91/75/631079175.db2.gz	NTLMPDYFFAETPP-STUBTGCMSA-N	0	0	195.262	0.794	10	30		ACEERN
CC(=O)N[C@H](CC#N)C(F)(F)F	928817210	631079184	/nfs/dbraw/zinc/07/91/84/631079184.db2.gz	ZWFYFZFIDDFOOC-RXMQYKEDSA-N	0	0	180.129	0.967	10	30		ACEERN
C=C1CN(C(=O)Nc2nncs2)C1	929100393	631080504	/nfs/dbraw/zinc/08/05/04/631080504.db2.gz	QXFFIHYRLBEKQB-UHFFFAOYSA-N	0	0	196.235	0.942	10	30		ACEERN
C=CCNC(=O)C1(n2cccn2)CC1	929168108	631082277	/nfs/dbraw/zinc/08/22/77/631082277.db2.gz	FUUREDGUYGXZEG-UHFFFAOYSA-N	0	0	191.234	0.674	10	30		ACEERN
C=CCNC(=O)[C@@](C)(O)CC	929168147	631082379	/nfs/dbraw/zinc/08/23/79/631082379.db2.gz	GYGAWNHRLAWBLU-QMMMGPOBSA-N	0	0	157.213	0.450	10	30		ACEERN
C=CCNC(=O)CC1(C)COC1	929168610	631082566	/nfs/dbraw/zinc/08/25/66/631082566.db2.gz	MZKFRHHHEGQSRB-UHFFFAOYSA-N	0	0	169.224	0.715	10	30		ACEERN
C=CCNC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	929168868	631082747	/nfs/dbraw/zinc/08/27/47/631082747.db2.gz	PNPREDKUWMEPPW-KGDYZURWSA-N	0	0	193.246	0.712	10	30		ACEERN
C=CCNC(=O)Cc1cn(CC)nn1	929169486	631083804	/nfs/dbraw/zinc/08/38/04/631083804.db2.gz	YCXRELCRCCKMTF-UHFFFAOYSA-N	0	0	194.238	0.143	10	30		ACEERN
C=CCNC(=O)[C@](C)(O)CC	929168146	631083843	/nfs/dbraw/zinc/08/38/43/631083843.db2.gz	GYGAWNHRLAWBLU-MRVPVSSYSA-N	0	0	157.213	0.450	10	30		ACEERN
C#CCNC(=O)[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@@H]21	929383500	631093102	/nfs/dbraw/zinc/09/31/02/631093102.db2.gz	NZZNGLCDRSIXAK-KGDYZURWSA-N	0	0	191.230	0.159	10	30		ACEERN
C#CCNC(=O)CC1(C)COC1	929382948	631091557	/nfs/dbraw/zinc/09/15/57/631091557.db2.gz	KHPBYQSTAPJTLQ-UHFFFAOYSA-N	0	0	167.208	0.162	10	30		ACEERN
C#CCNC(=O)C1(n2cccn2)CC1	929383467	631092506	/nfs/dbraw/zinc/09/25/06/631092506.db2.gz	NIJOTLNMKHQDKT-UHFFFAOYSA-N	0	0	189.218	0.122	10	30		ACEERN
C#CCNC(=O)CC1(CC)COC1	929382906	631093070	/nfs/dbraw/zinc/09/30/70/631093070.db2.gz	IZEABQBNYWMNSV-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CN(CC#N)C[C@@H](O)C1(O)CCCC1	929492439	631093430	/nfs/dbraw/zinc/09/34/30/631093430.db2.gz	QFYUDRYYPDVILK-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
CCOC(=O)[C@@H]1C[C@H]1CN(C)CC#N	929488334	631093497	/nfs/dbraw/zinc/09/34/97/631093497.db2.gz	BQKAXXDLBHYOHV-DTWKUNHWSA-N	0	0	196.250	0.641	10	30		ACEERN
CC(=O)NCCCCCN(C)CC#N	929489551	631093818	/nfs/dbraw/zinc/09/38/18/631093818.db2.gz	KBHHXVSAVOMHDU-UHFFFAOYSA-N	0	0	197.282	0.748	10	30		ACEERN
COc1nnc(CN(C)CC#N)s1	929490352	631094217	/nfs/dbraw/zinc/09/42/17/631094217.db2.gz	RKUDXJQUTGSYEI-UHFFFAOYSA-N	0	0	198.251	0.502	10	30		ACEERN
CN(CC#N)C[C@H]1CCC2(COC2)O1	929490283	631094163	/nfs/dbraw/zinc/09/41/63/631094163.db2.gz	PNXITNBGVSLTFM-SECBINFHSA-N	0	0	196.250	0.390	10	30		ACEERN
CCOC(=O)/C=C\CN(CC)CC#N	929463214	631094169	/nfs/dbraw/zinc/09/41/69/631094169.db2.gz	AURZSDRACMWTPX-WAYWQWQTSA-N	0	0	196.250	0.951	10	30		ACEERN
CN(CC#N)Cc1cnn(CCF)c1	929489106	631094242	/nfs/dbraw/zinc/09/42/42/631094242.db2.gz	IGEZZJRKVHPQLI-UHFFFAOYSA-N	0	0	196.229	0.808	10	30		ACEERN
CN(CC#N)C[C@@H]1CCC2(COC2)O1	929490284	631094435	/nfs/dbraw/zinc/09/44/35/631094435.db2.gz	PNXITNBGVSLTFM-VIFPVBQESA-N	0	0	196.250	0.390	10	30		ACEERN
CCOC(=O)/C=C/CN(CC)CC#N	929463208	631094709	/nfs/dbraw/zinc/09/47/09/631094709.db2.gz	AURZSDRACMWTPX-AATRIKPKSA-N	0	0	196.250	0.951	10	30		ACEERN
C[C@@H](c1ncccn1)N(C)CC#N	929491526	631094782	/nfs/dbraw/zinc/09/47/82/631094782.db2.gz	GYMVGVKCTOLMQW-QMMMGPOBSA-N	0	0	176.223	0.993	10	30		ACEERN
CN(CC#N)Cc1ccc(N)nc1	929493108	631094930	/nfs/dbraw/zinc/09/49/30/631094930.db2.gz	YKSNXRMJDZZQOO-UHFFFAOYSA-N	0	0	176.223	0.619	10	30		ACEERN
CN(CC#N)C[C@H](O)C1(O)CCCC1	929492441	631095510	/nfs/dbraw/zinc/09/55/10/631095510.db2.gz	QFYUDRYYPDVILK-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
N#CCN(CC[N+](=O)[O-])C1CC1	929463790	631095816	/nfs/dbraw/zinc/09/58/16/631095816.db2.gz	DOSCKQCJZHGYPK-UHFFFAOYSA-N	0	0	169.184	0.251	10	30		ACEERN
CCN(CC#N)C[C@H](O)CC#N	929463920	631095858	/nfs/dbraw/zinc/09/58/58/631095858.db2.gz	IQGILQGQPNKGIR-MRVPVSSYSA-N	0	0	167.212	0.106	10	30		ACEERN
C[C@H](c1ncccn1)N(C)CC#N	929491522	631095899	/nfs/dbraw/zinc/09/58/99/631095899.db2.gz	GYMVGVKCTOLMQW-MRVPVSSYSA-N	0	0	176.223	0.993	10	30		ACEERN
C=C(C)[C@H](CO)N1CCO[C@@H](C#N)C1	929588811	631096677	/nfs/dbraw/zinc/09/66/77/631096677.db2.gz	ZFQWIDNLGBZGRI-UWVGGRQHSA-N	0	0	196.250	0.148	10	30		ACEERN
C=C[C@@H](CC)CC(=O)N[C@H](C)C(N)=O	929566405	631096816	/nfs/dbraw/zinc/09/68/16/631096816.db2.gz	BMIJQWOGFLAZNO-SFYZADRCSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCO[C@@H](C#N)C1	929588812	631097185	/nfs/dbraw/zinc/09/71/85/631097185.db2.gz	ZFQWIDNLGBZGRI-VHSXEESVSA-N	0	0	196.250	0.148	10	30		ACEERN
C=C(C)[C@@H](CO)N1CCO[C@H](C#N)C1	929588810	631097809	/nfs/dbraw/zinc/09/78/09/631097809.db2.gz	ZFQWIDNLGBZGRI-NXEZZACHSA-N	0	0	196.250	0.148	10	30		ACEERN
C=C[C@H](CC)CC(=O)N[C@H](C)C(N)=O	929566403	631098008	/nfs/dbraw/zinc/09/80/08/631098008.db2.gz	BMIJQWOGFLAZNO-HTQZYQBOSA-N	0	0	198.266	0.579	10	30		ACEERN
C=C(C)[C@H](CO)N1CCO[C@H](C#N)C1	929588813	631098380	/nfs/dbraw/zinc/09/83/80/631098380.db2.gz	ZFQWIDNLGBZGRI-ZJUUUORDSA-N	0	0	196.250	0.148	10	30		ACEERN
CN(Cc1cc[nH]n1)C[C@H](O)CC#N	929625621	631098470	/nfs/dbraw/zinc/09/84/70/631098470.db2.gz	SNLGSOMVELOLCA-SECBINFHSA-N	0	0	194.238	0.116	10	30		ACEERN
C#CC[N@@H+](CC)C[C@@H](O)C1(O)CCC1	929788551	631100661	/nfs/dbraw/zinc/10/06/61/631100661.db2.gz	QVOHCXGZVFTZIN-SNVBAGLBSA-N	0	0	197.278	0.217	10	30		ACEERN
CN(CCC#N)C[C@@H](O)C1(O)CCC1	929808941	631100794	/nfs/dbraw/zinc/10/07/94/631100794.db2.gz	MIENKXNWYQUQRT-SECBINFHSA-N	0	0	198.266	0.108	10	30		ACEERN
C#CC[N@H+](CC)CCO[C@H]1CCOC1	929785598	631100864	/nfs/dbraw/zinc/10/08/64/631100864.db2.gz	AVOKIECXKJKNBX-NSHDSACASA-N	0	0	197.278	0.747	10	30		ACEERN
N#CC[C@@H](O)CN1C[C@@H]2CC[C@H](C1)O2	929759321	631101374	/nfs/dbraw/zinc/10/13/74/631101374.db2.gz	MHADBAHXMMBPHS-BBBLOLIVSA-N	0	0	196.250	0.124	10	30		ACEERN
CN(CCC#N)C[C@H](O)C1(O)CCC1	929808942	631101403	/nfs/dbraw/zinc/10/14/03/631101403.db2.gz	MIENKXNWYQUQRT-VIFPVBQESA-N	0	0	198.266	0.108	10	30		ACEERN
C#CC[N@@H+](CC)C(COC)COC	929786080	631101507	/nfs/dbraw/zinc/10/15/07/631101507.db2.gz	CTSLDEZTCDWOAU-UHFFFAOYSA-N	0	0	185.267	0.603	10	30		ACEERN
C#CCN(CC#C)CCOC1CC1	929756803	631101746	/nfs/dbraw/zinc/10/17/46/631101746.db2.gz	AHHRCJFQMATZBV-UHFFFAOYSA-N	0	0	177.247	0.734	10	30		ACEERN
C#CCN(CC#C)Cc1nncs1	929758531	631101742	/nfs/dbraw/zinc/10/17/42/631101742.db2.gz	PYIZRFSBCBPRDY-UHFFFAOYSA-N	0	0	191.259	0.607	10	30		ACEERN
C#CC[N@@H+](CC)C[C@H](O)C1(O)CCC1	929788549	631101951	/nfs/dbraw/zinc/10/19/51/631101951.db2.gz	QVOHCXGZVFTZIN-JTQLQIEISA-N	0	0	197.278	0.217	10	30		ACEERN
C#CC[N@H+](CC)CCc1nnc(C)o1	929785580	631102102	/nfs/dbraw/zinc/10/21/02/631102102.db2.gz	AGDLTEJPBALCFI-UHFFFAOYSA-N	0	0	193.250	0.876	10	30		ACEERN
C#CCN(CC#C)C(COC)COC	929758451	631102353	/nfs/dbraw/zinc/10/23/53/631102353.db2.gz	PHPZBQXIXXXYBS-UHFFFAOYSA-N	0	0	195.262	0.216	10	30		ACEERN
C#CC[N@H+](CC)CCO[C@@H]1CCOC1	929785597	631102394	/nfs/dbraw/zinc/10/23/94/631102394.db2.gz	AVOKIECXKJKNBX-LLVKDONJSA-N	0	0	197.278	0.747	10	30		ACEERN
C[C@H]1OCCN(C[C@H](O)CC#N)[C@@H]1C	929844256	631103331	/nfs/dbraw/zinc/10/33/31/631103331.db2.gz	RCZFTJLTXBIIML-OPRDCNLKSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@@H]1OCCN(C[C@H](O)CC#N)[C@@H]1C	929844253	631103747	/nfs/dbraw/zinc/10/37/47/631103747.db2.gz	RCZFTJLTXBIIML-KXUCPTDWSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@@H]1OCCN(C[C@H](O)CC#N)[C@H]1C	929844254	631104093	/nfs/dbraw/zinc/10/40/93/631104093.db2.gz	RCZFTJLTXBIIML-LPEHRKFASA-N	0	0	198.266	0.370	10	30		ACEERN
CCn1cc(CN(C)CCC#N)nn1	929809854	631104219	/nfs/dbraw/zinc/10/42/19/631104219.db2.gz	UIQXEBVIYZTYOI-UHFFFAOYSA-N	0	0	193.254	0.643	10	30		ACEERN
C[C@H]1[C@@H](C)OCCN1C[C@H](O)CC#N	929844249	631104252	/nfs/dbraw/zinc/10/42/52/631104252.db2.gz	RCZFTJLTXBIIML-IVZWLZJFSA-N	0	0	198.266	0.370	10	30		ACEERN
C[C@H](C#N)CN(CC[N+](=O)[O-])C1CC1	930085595	631105342	/nfs/dbraw/zinc/10/53/42/631105342.db2.gz	ICGNYEHUBGJBIS-MRVPVSSYSA-N	0	0	197.238	0.887	10	30		ACEERN
C[C@@H](C#N)CN(CC[N+](=O)[O-])C1CC1	930085597	631105694	/nfs/dbraw/zinc/10/56/94/631105694.db2.gz	ICGNYEHUBGJBIS-QMMMGPOBSA-N	0	0	197.238	0.887	10	30		ACEERN
C#C[C@@H]1COCCN1CCOC1CC1	930703043	631113393	/nfs/dbraw/zinc/11/33/93/631113393.db2.gz	GIUOFEZAWUOSMR-SNVBAGLBSA-N	0	0	195.262	0.499	10	30		ACEERN
C=CCN(CC[N+](=O)[O-])C1CC1	930174836	631108479	/nfs/dbraw/zinc/10/84/79/631108479.db2.gz	DHHVKMPYUQDINK-UHFFFAOYSA-N	0	0	170.212	0.914	10	30		ACEERN
C#CCN(CC#N)Cc1cnc(C)o1	930314511	631111163	/nfs/dbraw/zinc/11/11/63/631111163.db2.gz	FSJFOWUASJTUGQ-UHFFFAOYSA-N	0	0	189.218	0.942	10	30		ACEERN
C#C[C@H]1COCCN1CCOC1CC1	930703041	631114614	/nfs/dbraw/zinc/11/46/14/631114614.db2.gz	GIUOFEZAWUOSMR-JTQLQIEISA-N	0	0	195.262	0.499	10	30		ACEERN
C[C@@H](CC#N)NC[C@@H](O)C1(O)CCC1	930867127	631115593	/nfs/dbraw/zinc/11/55/93/631115593.db2.gz	GTIPUAQPEYFHCZ-DTWKUNHWSA-N	0	0	198.266	0.154	10	30		ACEERN
CON1CC[C@@H](N[C@@H](C)CC#N)C1=O	930866552	631115786	/nfs/dbraw/zinc/11/57/86/631115786.db2.gz	CMPCRSRGCGWNHP-JGVFFNPUSA-N	0	0	197.238	0.040	10	30		ACEERN
C[C@H](CC#N)NC[C@@H](O)C1(O)CCC1	930867129	631116038	/nfs/dbraw/zinc/11/60/38/631116038.db2.gz	GTIPUAQPEYFHCZ-RKDXNWHRSA-N	0	0	198.266	0.154	10	30		ACEERN
CON1CC[C@@H](N[C@H](C)CC#N)C1=O	930866551	631116341	/nfs/dbraw/zinc/11/63/41/631116341.db2.gz	CMPCRSRGCGWNHP-HTQZYQBOSA-N	0	0	197.238	0.040	10	30		ACEERN
CON1CC[C@H](N[C@H](C)CC#N)C1=O	930866553	631116485	/nfs/dbraw/zinc/11/64/85/631116485.db2.gz	CMPCRSRGCGWNHP-SFYZADRCSA-N	0	0	197.238	0.040	10	30		ACEERN
C[C@H](CC#N)NC[C@H](O)C1(O)CCC1	930867126	631116572	/nfs/dbraw/zinc/11/65/72/631116572.db2.gz	GTIPUAQPEYFHCZ-BDAKNGLRSA-N	0	0	198.266	0.154	10	30		ACEERN
CON1CC[C@H](N[C@@H](C)CC#N)C1=O	930866554	631116757	/nfs/dbraw/zinc/11/67/57/631116757.db2.gz	CMPCRSRGCGWNHP-YUMQZZPRSA-N	0	0	197.238	0.040	10	30		ACEERN
C[C@@H](CC#N)NC[C@H](O)C1(O)CCC1	930867128	631116929	/nfs/dbraw/zinc/11/69/29/631116929.db2.gz	GTIPUAQPEYFHCZ-IUCAKERBSA-N	0	0	198.266	0.154	10	30		ACEERN
C[C@H]1[C@H](C(N)=O)CC[C@@H](C)N1CC#N	930919422	631117284	/nfs/dbraw/zinc/11/72/84/631117284.db2.gz	UUFMKAMWTBXBGX-HRDYMLBCSA-N	0	0	195.266	0.484	10	30		ACEERN
N#CC[C@@H]1CCCN(CC[N+](=O)[O-])C1	930922687	631117616	/nfs/dbraw/zinc/11/76/16/631117616.db2.gz	DLIQFDUFTRRVIT-VIFPVBQESA-N	0	0	197.238	0.889	10	30		ACEERN
C[C@@H](C#N)N(CC[N+](=O)[O-])C1CC1	930973019	631118069	/nfs/dbraw/zinc/11/80/69/631118069.db2.gz	FNPMJJWZMOMEOC-ZETCQYMHSA-N	0	0	183.211	0.640	10	30		ACEERN
C[C@@H]1CC[C@H](C(N)=O)[C@@H](C)N1CC#N	930919421	631118121	/nfs/dbraw/zinc/11/81/21/631118121.db2.gz	UUFMKAMWTBXBGX-HLTSFMKQSA-N	0	0	195.266	0.484	10	30		ACEERN
C[C@H]1[C@@H](C(N)=O)CC[C@@H](C)N1CC#N	930919424	631118593	/nfs/dbraw/zinc/11/85/93/631118593.db2.gz	UUFMKAMWTBXBGX-VGMNWLOBSA-N	0	0	195.266	0.484	10	30		ACEERN
N#CC[C@H]1CCCN(CC[N+](=O)[O-])C1	930922681	631118763	/nfs/dbraw/zinc/11/87/63/631118763.db2.gz	DLIQFDUFTRRVIT-SECBINFHSA-N	0	0	197.238	0.889	10	30		ACEERN
C[C@@H]1CC[C@@H](C(N)=O)[C@@H](C)N1CC#N	930919423	631118800	/nfs/dbraw/zinc/11/88/00/631118800.db2.gz	UUFMKAMWTBXBGX-IWSPIJDZSA-N	0	0	195.266	0.484	10	30		ACEERN
C[C@H](C#N)N(CC[N+](=O)[O-])C1CC1	930973016	631119186	/nfs/dbraw/zinc/11/91/86/631119186.db2.gz	FNPMJJWZMOMEOC-SSDOTTSWSA-N	0	0	183.211	0.640	10	30		ACEERN
C[C@@]1(C#N)CCN(CC[N+](=O)[O-])C1	931062740	631119636	/nfs/dbraw/zinc/11/96/36/631119636.db2.gz	LRUMIBFXDDDGGE-QMMMGPOBSA-N	0	0	183.211	0.499	10	30		ACEERN
C[C@]1(C#N)CCN(CC[N+](=O)[O-])C1	931062737	631119639	/nfs/dbraw/zinc/11/96/39/631119639.db2.gz	LRUMIBFXDDDGGE-MRVPVSSYSA-N	0	0	183.211	0.499	10	30		ACEERN
CC[C@@](C)(O)C(=O)N(C)CC#N	931238944	631119711	/nfs/dbraw/zinc/11/97/11/631119711.db2.gz	ASTGYFXNFFMWLJ-MRVPVSSYSA-N	0	0	170.212	0.129	10	30		ACEERN
C=C(C)CN(C)C1CS(=O)(=O)C1	931233855	631119819	/nfs/dbraw/zinc/11/98/19/631119819.db2.gz	JOBVSCNUYMTCNO-UHFFFAOYSA-N	0	0	189.280	0.291	10	30		ACEERN
C[C@]1(C#N)CCN(C[C@H](O)CC#N)C1	931062768	631119897	/nfs/dbraw/zinc/11/98/97/631119897.db2.gz	MAGUQBOCZSJJNI-NXEZZACHSA-N	0	0	193.250	0.497	10	30		ACEERN
C#CC1(O)CCN(CC(C)=O)CC1	931151509	631119916	/nfs/dbraw/zinc/11/99/16/631119916.db2.gz	NWZJAZVCKZZTPT-UHFFFAOYSA-N	0	0	181.235	0.036	10	30		ACEERN
Cn1[nH]c(=O)c2c1CN(CC#N)CC2	931199545	631119987	/nfs/dbraw/zinc/11/99/87/631119987.db2.gz	AXXMTBNGCXXHQN-UHFFFAOYSA-N	0	0	192.222	0.007	10	30		ACEERN
C[C@@]1(C#N)CCN(C[C@H](O)CC#N)C1	931062776	631120278	/nfs/dbraw/zinc/12/02/78/631120278.db2.gz	MAGUQBOCZSJJNI-ZJUUUORDSA-N	0	0	193.250	0.497	10	30		ACEERN
C=CCCN(C)C1CS(=O)(=O)C1	931234298	631120665	/nfs/dbraw/zinc/12/06/65/631120665.db2.gz	SYPQYWAIKPKZGN-UHFFFAOYSA-N	0	0	189.280	0.291	10	30		ACEERN
CC[C@](C)(O)C(=O)N(C)CC#N	931238948	631120770	/nfs/dbraw/zinc/12/07/70/631120770.db2.gz	ASTGYFXNFFMWLJ-QMMMGPOBSA-N	0	0	170.212	0.129	10	30		ACEERN
CCN(C[C@H](O)CC#N)[C@@H](C)C#N	931056203	631120948	/nfs/dbraw/zinc/12/09/48/631120948.db2.gz	KTJRUZMHLJMIMW-DTWKUNHWSA-N	0	0	181.239	0.495	10	30		ACEERN
C#CCN1CCc2c(n(C)[nH]c2=O)C1	931199109	631121114	/nfs/dbraw/zinc/12/11/14/631121114.db2.gz	VAUKAWGMRCMYHH-UHFFFAOYSA-N	0	0	191.234	0.117	10	30		ACEERN
CCN(C[C@H](O)CC#N)[C@H](C)C#N	931056217	631121140	/nfs/dbraw/zinc/12/11/40/631121140.db2.gz	KTJRUZMHLJMIMW-RKDXNWHRSA-N	0	0	181.239	0.495	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1OC	931328935	631121723	/nfs/dbraw/zinc/12/17/23/631121723.db2.gz	HPRHLLFHRKXFID-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CCC1(CC(=O)NCC#N)COC1	931298579	631121793	/nfs/dbraw/zinc/12/17/93/631121793.db2.gz	VIODYUDGPWVGJX-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
C[C@]1(C(=O)NCC#N)C=CCC1	931298311	631121942	/nfs/dbraw/zinc/12/19/42/631121942.db2.gz	MBSJOABHZGHXDS-VIFPVBQESA-N	0	0	164.208	0.982	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@H]1OC	931299257	631122187	/nfs/dbraw/zinc/12/21/87/631122187.db2.gz	BWLCWIDPXKADTB-MRTMQBJTSA-N	0	0	196.250	0.830	10	30		ACEERN
CC1(C(=O)NCC#N)CC=CC1	931298395	631122217	/nfs/dbraw/zinc/12/22/17/631122217.db2.gz	OUUCKEIVJLTURR-UHFFFAOYSA-N	0	0	164.208	0.982	10	30		ACEERN
CCC1(CC(=O)N(C)CC#N)COC1	931241767	631122221	/nfs/dbraw/zinc/12/22/21/631122221.db2.gz	ORWABHWXIAHIIB-UHFFFAOYSA-N	0	0	196.250	0.785	10	30		ACEERN
C[C@@]1(C(=O)NCC#N)C=CCC1	931298309	631122583	/nfs/dbraw/zinc/12/25/83/631122583.db2.gz	MBSJOABHZGHXDS-SECBINFHSA-N	0	0	164.208	0.982	10	30		ACEERN
C#CCN1CC[C@@H]1C(F)F	931417650	631122861	/nfs/dbraw/zinc/12/28/61/631122861.db2.gz	FVNHOQXJBTUABT-ZCFIWIBFSA-N	0	0	145.152	0.959	10	30		ACEERN
Cc1cnc(C(=O)NCC#N)cc1C	931297783	631122891	/nfs/dbraw/zinc/12/28/91/631122891.db2.gz	AYUGXKLDHNLNRE-UHFFFAOYSA-N	0	0	189.218	0.952	10	30		ACEERN
CC1(CC(=O)NCC#N)COC1	931298672	631122997	/nfs/dbraw/zinc/12/29/97/631122997.db2.gz	YZZBHHYHTCLJOG-UHFFFAOYSA-N	0	0	168.196	0.053	10	30		ACEERN
N#CCNC(=O)C1(n2cccn2)CC1	931297797	631123070	/nfs/dbraw/zinc/12/30/70/631123070.db2.gz	BDUIHMRJRHZPTK-UHFFFAOYSA-N	0	0	190.206	0.012	10	30		ACEERN
C#CCN1CC[C@H]1C(F)F	931417637	631123080	/nfs/dbraw/zinc/12/30/80/631123080.db2.gz	FVNHOQXJBTUABT-LURJTMIESA-N	0	0	145.152	0.959	10	30		ACEERN
CC[C@@H](C#N)NC(=O)[C@@H]1C[C@H]1OC	931330983	631123094	/nfs/dbraw/zinc/12/30/94/631123094.db2.gz	MXVRCQKXAUYDLA-XLPZGREQSA-N	0	0	182.223	0.440	10	30		ACEERN
C#CCN1Cc2c[nH]nc2[C@H](C)C1	931451268	631123528	/nfs/dbraw/zinc/12/35/28/631123528.db2.gz	APQBUCLHLIORRF-MRVPVSSYSA-N	0	0	175.235	0.962	10	30		ACEERN
N#CC[C@@H](O)CN1CC[C@H]1C(F)F	931425043	631123604	/nfs/dbraw/zinc/12/36/04/631123604.db2.gz	DNIFJLABYHRONE-RQJHMYQMSA-N	0	0	190.193	0.600	10	30		ACEERN
CN(CC[N+](=O)[O-])[C@H]1CCC[C@@H]1C#N	931473887	631123738	/nfs/dbraw/zinc/12/37/38/631123738.db2.gz	CFSMQVFWIZEBFC-BDAKNGLRSA-N	0	0	197.238	0.887	10	30		ACEERN
C[C@H]1CN(CC#N)Cc2c[nH]nc21	931455149	631123784	/nfs/dbraw/zinc/12/37/84/631123784.db2.gz	HPWLVKUHUSQQPD-ZETCQYMHSA-N	0	0	176.223	0.852	10	30		ACEERN
CN(CC[N+](=O)[O-])[C@@H]1CCC[C@@H]1C#N	931473890	631124032	/nfs/dbraw/zinc/12/40/32/631124032.db2.gz	CFSMQVFWIZEBFC-RKDXNWHRSA-N	0	0	197.238	0.887	10	30		ACEERN
CN(CC[N+](=O)[O-])[C@H]1CCC[C@H]1C#N	931473889	631124215	/nfs/dbraw/zinc/12/42/15/631124215.db2.gz	CFSMQVFWIZEBFC-IUCAKERBSA-N	0	0	197.238	0.887	10	30		ACEERN
COCC#CCN1CC[C@@H]1C(F)F	931424760	631124250	/nfs/dbraw/zinc/12/42/50/631124250.db2.gz	KWHYYMOGAKCCOL-MRVPVSSYSA-N	0	0	189.205	0.976	10	30		ACEERN
C#CCOCCN1CCn2ccnc21	931518271	631124280	/nfs/dbraw/zinc/12/42/80/631124280.db2.gz	DVPSTSXIDFXQJN-UHFFFAOYSA-N	0	0	191.234	0.353	10	30		ACEERN
N#CCN1CC[C@@H]1C(F)F	931422607	631124363	/nfs/dbraw/zinc/12/43/63/631124363.db2.gz	SNDCLMJARNTMRG-RXMQYKEDSA-N	0	0	146.140	0.849	10	30		ACEERN
C=CCN1CCn2ccnc21	931525649	631126558	/nfs/dbraw/zinc/12/65/58/631126558.db2.gz	HRRUNOIZXRLMTG-UHFFFAOYSA-N	0	0	149.197	0.889	10	30		ACEERN
C[C@@H]1CN(CC#N)Cc2c[nH]nc21	931455148	631124575	/nfs/dbraw/zinc/12/45/75/631124575.db2.gz	HPWLVKUHUSQQPD-SSDOTTSWSA-N	0	0	176.223	0.852	10	30		ACEERN
N#CC[C@@H](O)CN1CC[C@@H]1C(F)F	931425042	631124650	/nfs/dbraw/zinc/12/46/50/631124650.db2.gz	DNIFJLABYHRONE-RNFRBKRXSA-N	0	0	190.193	0.600	10	30		ACEERN
C=CCOCCN1CCn2ccnc21	931519874	631124718	/nfs/dbraw/zinc/12/47/18/631124718.db2.gz	HXIBYMFWKCCZKY-UHFFFAOYSA-N	0	0	193.250	0.906	10	30		ACEERN
N#CCN1CC[C@H]1C(F)F	931422608	631124815	/nfs/dbraw/zinc/12/48/15/631124815.db2.gz	SNDCLMJARNTMRG-YFKPBYRVSA-N	0	0	146.140	0.849	10	30		ACEERN
C#CCN1Cc2c[nH]nc2[C@@H](C)C1	931451269	631124831	/nfs/dbraw/zinc/12/48/31/631124831.db2.gz	APQBUCLHLIORRF-QMMMGPOBSA-N	0	0	175.235	0.962	10	30		ACEERN
C=C1CN(C(=O)Nc2cn(C)nn2)C1	931509284	631124868	/nfs/dbraw/zinc/12/48/68/631124868.db2.gz	NCVLCXBCWVGMDW-UHFFFAOYSA-N	0	0	193.210	0.219	10	30		ACEERN
CN(CC[N+](=O)[O-])[C@@H]1CCC[C@H]1C#N	931473888	631125037	/nfs/dbraw/zinc/12/50/37/631125037.db2.gz	CFSMQVFWIZEBFC-DTWKUNHWSA-N	0	0	197.238	0.887	10	30		ACEERN
COCC#CCN1CC[C@H]1C(F)F	931424761	631125061	/nfs/dbraw/zinc/12/50/61/631125061.db2.gz	KWHYYMOGAKCCOL-QMMMGPOBSA-N	0	0	189.205	0.976	10	30		ACEERN
CC#CCN1CCn2ccnc21	931521436	631125567	/nfs/dbraw/zinc/12/55/67/631125567.db2.gz	IEFCCIXWEOXEHN-UHFFFAOYSA-N	0	0	161.208	0.726	10	30		ACEERN
N#CC[C@@H](O)CN1CCCCCO1	931532509	631125664	/nfs/dbraw/zinc/12/56/64/631125664.db2.gz	HOGQILJMTRRJJN-SECBINFHSA-N	0	0	184.239	0.678	10	30		ACEERN
N#CC[C@@H](O)CN1OC2CCC1CC2	931570691	631125923	/nfs/dbraw/zinc/12/59/23/631125923.db2.gz	BJMWESXNWIBGGI-HWOCKDDLSA-N	0	0	196.250	0.819	10	30		ACEERN
Cc1cc(N(C)C[C@H](O)CC#N)n[nH]1	931567149	631126338	/nfs/dbraw/zinc/12/63/38/631126338.db2.gz	OHRWYFGBWGKMHM-MRVPVSSYSA-N	0	0	194.238	0.429	10	30		ACEERN
C#CCOCCN1CC(=O)CC[C@H]1C	932877202	631137174	/nfs/dbraw/zinc/13/71/74/631137174.db2.gz	OVRFTRJNLZZEGK-SNVBAGLBSA-N	0	0	195.262	0.690	10	30		ACEERN
C#CCN1CC[C@@H](c2noc(C)n2)C1	931954120	631128855	/nfs/dbraw/zinc/12/88/55/631128855.db2.gz	SUAPYWCCLMYUJH-SECBINFHSA-N	0	0	191.234	0.801	10	30		ACEERN
COC(=O)C[C@@H]1CN(CC#N)C[C@H]1C	932109285	631129288	/nfs/dbraw/zinc/12/92/88/631129288.db2.gz	OLEGLPBSMAOGKD-RKDXNWHRSA-N	0	0	196.250	0.641	10	30		ACEERN
C#CCN1CC[C@H](c2noc(C)n2)C1	931954121	631129568	/nfs/dbraw/zinc/12/95/68/631129568.db2.gz	SUAPYWCCLMYUJH-VIFPVBQESA-N	0	0	191.234	0.801	10	30		ACEERN
C#CCN(CC(=O)N(C)C)C(C)C	932382714	631131504	/nfs/dbraw/zinc/13/15/04/631131504.db2.gz	BGYSMMFBJAYFNQ-UHFFFAOYSA-N	0	0	182.267	0.418	10	30		ACEERN
C#CCN(CC[N+](=O)[O-])C(C)C	932383571	631131872	/nfs/dbraw/zinc/13/18/72/631131872.db2.gz	IDVVQBYTSMUFEC-UHFFFAOYSA-N	0	0	170.212	0.607	10	30		ACEERN
C#CCN(Cc1nncn1C)C(C)C	932388352	631132726	/nfs/dbraw/zinc/13/27/26/631132726.db2.gz	HNCFRSQIYIGEOA-UHFFFAOYSA-N	0	0	192.266	0.659	10	30		ACEERN
C#CCN(CC(=O)N1CCC1)C(C)C	932391507	631132798	/nfs/dbraw/zinc/13/27/98/631132798.db2.gz	HYOGCJCWNZKPDL-UHFFFAOYSA-N	0	0	194.278	0.562	10	30		ACEERN
C#CCN(Cc1cnn(C)n1)C(C)C	932386898	631133132	/nfs/dbraw/zinc/13/31/32/631133132.db2.gz	CRCMRNPFRBIXCH-UHFFFAOYSA-N	0	0	192.266	0.659	10	30		ACEERN
C#CCN(CC(=O)N(C)OC)C(C)C	932388714	631133302	/nfs/dbraw/zinc/13/33/02/631133302.db2.gz	TXBDQUHCUHGYAU-UHFFFAOYSA-N	0	0	198.266	0.350	10	30		ACEERN
C[C@H]1C(=O)CCCN1C[C@H](O)CC#N	932847934	631135044	/nfs/dbraw/zinc/13/50/44/631135044.db2.gz	REBWNMOYPYNLKL-DTWKUNHWSA-N	0	0	196.250	0.314	10	30		ACEERN
C#CCCNC(=O)CC1(C)COC1	932789067	631135106	/nfs/dbraw/zinc/13/51/06/631135106.db2.gz	KTKDYVSIIMCTJE-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
C#CCN1CCn2cccc2C1	932529897	631135242	/nfs/dbraw/zinc/13/52/42/631135242.db2.gz	FQQLRHQSZLHAPE-UHFFFAOYSA-N	0	0	160.220	0.937	10	30		ACEERN
C#CCOCCN1CCCC(=O)[C@H]1C	932846560	631135252	/nfs/dbraw/zinc/13/52/52/631135252.db2.gz	PREYZNWTOIDMSX-SNVBAGLBSA-N	0	0	195.262	0.690	10	30		ACEERN
C#CC(C)(C)NC(=O)CC1(C)COC1	932754152	631135307	/nfs/dbraw/zinc/13/53/07/631135307.db2.gz	MCRGSKFDAAUTEL-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
C[C@@H]1C(=O)CCCN1C[C@H](O)CC#N	932847935	631135876	/nfs/dbraw/zinc/13/58/76/631135876.db2.gz	REBWNMOYPYNLKL-RKDXNWHRSA-N	0	0	196.250	0.314	10	30		ACEERN
C#CCCNC(=O)CC1(CC)COC1	932787682	631136190	/nfs/dbraw/zinc/13/61/90/631136190.db2.gz	DAUPTADYFPZRBJ-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C#CCOCCN1CCCC(=O)[C@@H]1C	932846559	631136508	/nfs/dbraw/zinc/13/65/08/631136508.db2.gz	PREYZNWTOIDMSX-JTQLQIEISA-N	0	0	195.262	0.690	10	30		ACEERN
COCC#CCN1CC(=O)CC[C@H]1C	932880774	631137108	/nfs/dbraw/zinc/13/71/08/631137108.db2.gz	QMWDNBQGTQJABZ-SNVBAGLBSA-N	0	0	195.262	0.690	10	30		ACEERN
COCC#CCN1CC(=O)CC[C@@H]1C	932880772	631138184	/nfs/dbraw/zinc/13/81/84/631138184.db2.gz	QMWDNBQGTQJABZ-JTQLQIEISA-N	0	0	195.262	0.690	10	30		ACEERN
C#CCOCCN1CC(=O)CC[C@@H]1C	932877199	631138408	/nfs/dbraw/zinc/13/84/08/631138408.db2.gz	OVRFTRJNLZZEGK-JTQLQIEISA-N	0	0	195.262	0.690	10	30		ACEERN
C#CCN1CCC[C@@H]2C[C@@]21C(=O)OC	933161022	631139184	/nfs/dbraw/zinc/13/91/84/631139184.db2.gz	GTFFQXHZQOUIFW-KOLCDFICSA-N	0	0	193.246	0.647	10	30		ACEERN
C#CCN1CCCNC(=O)[C@@H]1CC	933228157	631139367	/nfs/dbraw/zinc/13/93/67/631139367.db2.gz	MPJSUWMATFBXPS-VIFPVBQESA-N	0	0	180.251	0.220	10	30		ACEERN
COC(=O)[C@@H]1CCN(CC#N)[C@H](C)C1	933173351	631139617	/nfs/dbraw/zinc/13/96/17/631139617.db2.gz	ASAJEERIGVTJAI-RKDXNWHRSA-N	0	0	196.250	0.783	10	30		ACEERN
C#CCN1CCc2c(ncn2CC)C1	933262420	631140121	/nfs/dbraw/zinc/14/01/21/631140121.db2.gz	GUWAUAVSFSQYML-UHFFFAOYSA-N	0	0	189.262	0.894	10	30		ACEERN
COC(=O)[C@]12C[C@H]1CCCN2CC#N	933162340	631140196	/nfs/dbraw/zinc/14/01/96/631140196.db2.gz	VJYZHKZHRYNKOZ-SCZZXKLOSA-N	0	0	194.234	0.537	10	30		ACEERN
C#CCN(CC)C(C)(C)C(=O)OC	933189084	631140343	/nfs/dbraw/zinc/14/03/43/631140343.db2.gz	GCBTZYQSMPXEJK-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCN1CCO[C@@](C)(C#N)C1	933594787	631140678	/nfs/dbraw/zinc/14/06/78/631140678.db2.gz	HMPPDIMYFQWDOQ-VIFPVBQESA-N	0	0	164.208	0.234	10	30		ACEERN
COC[C@@H]1COCCN1CCCC#N	933326451	631140707	/nfs/dbraw/zinc/14/07/07/631140707.db2.gz	CVPILUALKBKGHX-SNVBAGLBSA-N	0	0	198.266	0.637	10	30		ACEERN
C=CCN1CCO[C@](C)(C#N)C1	933594642	631140768	/nfs/dbraw/zinc/14/07/68/631140768.db2.gz	MQCDLABABQQWDD-SECBINFHSA-N	0	0	166.224	0.787	10	30		ACEERN
CC(=O)CCN1CCO[C@](C)(C#N)C1	933594536	631140785	/nfs/dbraw/zinc/14/07/85/631140785.db2.gz	DDHFHODWUDQMLP-SNVBAGLBSA-N	0	0	196.250	0.580	10	30		ACEERN
C=CCN1CCO[C@@](C)(C#N)C1	933594651	631140830	/nfs/dbraw/zinc/14/08/30/631140830.db2.gz	MQCDLABABQQWDD-VIFPVBQESA-N	0	0	166.224	0.787	10	30		ACEERN
CC(C)(O)CN1CCO[C@](C)(C#N)C1	933599457	631140882	/nfs/dbraw/zinc/14/08/82/631140882.db2.gz	QCTKAMXEFAQQOV-SNVBAGLBSA-N	0	0	198.266	0.372	10	30		ACEERN
CC(=O)CCN1CCO[C@@](C)(C#N)C1	933594535	631140978	/nfs/dbraw/zinc/14/09/78/631140978.db2.gz	DDHFHODWUDQMLP-JTQLQIEISA-N	0	0	196.250	0.580	10	30		ACEERN
COC[C@H]1COCCN1CCCC#N	933326450	631141291	/nfs/dbraw/zinc/14/12/91/631141291.db2.gz	CVPILUALKBKGHX-JTQLQIEISA-N	0	0	198.266	0.637	10	30		ACEERN
C#CCN1CCO[C@](C)(C#N)C1	933594786	631141357	/nfs/dbraw/zinc/14/13/57/631141357.db2.gz	HMPPDIMYFQWDOQ-SECBINFHSA-N	0	0	164.208	0.234	10	30		ACEERN
CC(C)(O)CN1CCO[C@@](C)(C#N)C1	933599456	631141493	/nfs/dbraw/zinc/14/14/93/631141493.db2.gz	QCTKAMXEFAQQOV-JTQLQIEISA-N	0	0	198.266	0.372	10	30		ACEERN
C#CCN(CC#C)C(=O)[C@@H]1C[C@H]1OC	933878540	631141658	/nfs/dbraw/zinc/14/16/58/631141658.db2.gz	LGQZWNBKMRTARY-NXEZZACHSA-N	0	0	191.230	0.116	10	30		ACEERN
C#CCN1CC(=O)NC[C@H]1C(C)(C)C	933828078	631141843	/nfs/dbraw/zinc/14/18/43/631141843.db2.gz	QMGVWLVDTBMGGP-VIFPVBQESA-N	0	0	194.278	0.466	10	30		ACEERN
C#CCN1CC(=O)NC[C@@H]1C(C)(C)C	933828077	631141936	/nfs/dbraw/zinc/14/19/36/631141936.db2.gz	QMGVWLVDTBMGGP-SECBINFHSA-N	0	0	194.278	0.466	10	30		ACEERN
C#CC1(O)CN(CC(=C)C)C1	934440515	631146350	/nfs/dbraw/zinc/14/63/50/631146350.db2.gz	AOQXCPFDGMJWTE-UHFFFAOYSA-N	0	0	151.209	0.242	10	30		ACEERN
CC#CCN1CCO[C@@H]2COCC[C@@H]21	933965638	631143565	/nfs/dbraw/zinc/14/35/65/631143565.db2.gz	AKFJEOSWIOTCTB-WDEREUQCSA-N	0	0	195.262	0.499	10	30		ACEERN
C#CC1(O)CN(Cc2nocc2C)C1	934454491	631146994	/nfs/dbraw/zinc/14/69/94/631146994.db2.gz	XMIHRUAHSQFOJH-UHFFFAOYSA-N	0	0	192.218	0.163	10	30		ACEERN
C#CC1(O)CN(CCC(C)(C)OC)C1	934448545	631145901	/nfs/dbraw/zinc/14/59/01/631145901.db2.gz	OJXBCIBMVSPVTE-UHFFFAOYSA-N	0	0	197.278	0.481	10	30		ACEERN
C#CCCCC(=O)NCCC#C	39116162	631146280	/nfs/dbraw/zinc/14/62/80/631146280.db2.gz	YZESNZPWZYEGSC-UHFFFAOYSA-N	0	0	163.220	0.929	10	30		ACEERN
C#CC1(O)CN(C/C=C/Cl)C1	934440562	631146346	/nfs/dbraw/zinc/14/63/46/631146346.db2.gz	BJSIUJSFZJZOER-ONEGZZNKSA-N	0	0	171.627	0.419	10	30		ACEERN
C#CC1(O)CN(CCCCC)C1	934446464	631146461	/nfs/dbraw/zinc/14/64/61/631146461.db2.gz	DIMRCYYHWVAPPP-UHFFFAOYSA-N	0	0	167.252	0.857	10	30		ACEERN
C#CC1(O)CN(CC[C@@H](O)C(C)C)C1	934452532	631146465	/nfs/dbraw/zinc/14/64/65/631146465.db2.gz	COKNVVXHLURMTO-SNVBAGLBSA-N	0	0	197.278	0.073	10	30		ACEERN
C#CC1(O)CN(CC(=C)Cl)C1	934441635	631146477	/nfs/dbraw/zinc/14/64/77/631146477.db2.gz	FWTFPXATLPRMPI-UHFFFAOYSA-N	0	0	171.627	0.419	10	30		ACEERN
C#CC1(O)CN(CC2CCCC2)C1	934443584	631146578	/nfs/dbraw/zinc/14/65/78/631146578.db2.gz	BUUYIIGQOWLCJN-UHFFFAOYSA-N	0	0	179.263	0.857	10	30		ACEERN
C#CC1(O)CN(CCCC)C1	934443577	631146623	/nfs/dbraw/zinc/14/66/23/631146623.db2.gz	BPNIEBSPSNWVAW-UHFFFAOYSA-N	0	0	153.225	0.466	10	30		ACEERN
C#CC1(O)CN(CC[C@H](O)C(C)C)C1	934452531	631146678	/nfs/dbraw/zinc/14/66/78/631146678.db2.gz	COKNVVXHLURMTO-JTQLQIEISA-N	0	0	197.278	0.073	10	30		ACEERN
C#CC1(O)CN(CCCCC#N)C1	934443201	631146682	/nfs/dbraw/zinc/14/66/82/631146682.db2.gz	GEVYSJMXNFUUAO-UHFFFAOYSA-N	0	0	178.235	0.360	10	30		ACEERN
C#CC1(O)CN(C/C=C\Cl)C1	934440556	631146732	/nfs/dbraw/zinc/14/67/32/631146732.db2.gz	BJSIUJSFZJZOER-ARJAWSKDSA-N	0	0	171.627	0.419	10	30		ACEERN
C#CC1(O)CN(CC2(C)CCC2)C1	934448902	631147005	/nfs/dbraw/zinc/14/70/05/631147005.db2.gz	RWQPBVUJQLTAOS-UHFFFAOYSA-N	0	0	179.263	0.857	10	30		ACEERN
C#CC1(O)CN(C/C=C(/C)COC)C1	934454552	631147047	/nfs/dbraw/zinc/14/70/47/631147047.db2.gz	YMBOXPQJWLONJZ-YHYXMXQVSA-N	0	0	195.262	0.259	10	30		ACEERN
C#CC1(O)CN(C/C=C(\C)COC)C1	934454551	631147098	/nfs/dbraw/zinc/14/70/98/631147098.db2.gz	YMBOXPQJWLONJZ-BJMVGYQFSA-N	0	0	195.262	0.259	10	30		ACEERN
C#CC1(O)CN(CC2=CCCC2)C1	934448983	631147130	/nfs/dbraw/zinc/14/71/30/631147130.db2.gz	COTIIKYARAACFD-UHFFFAOYSA-N	0	0	177.247	0.777	10	30		ACEERN
C#CC1(O)CN(CC(F)(F)CC)C1	934452510	631147151	/nfs/dbraw/zinc/14/71/51/631147151.db2.gz	CCGASJGOKWINLI-UHFFFAOYSA-N	0	0	189.205	0.712	10	30		ACEERN
C#C[C@@H]1CCCC[N@H+]1C[C@H](O)[C@@H](C)O	934515653	631147577	/nfs/dbraw/zinc/14/75/77/631147577.db2.gz	OETLNDSGGRWUSF-MXWKQRLJSA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@@H]1CCCCN1CC#N	934510676	631147595	/nfs/dbraw/zinc/14/75/95/631147595.db2.gz	ZTRVLGOOTKYJTB-SECBINFHSA-N	0	0	148.209	0.998	10	30		ACEERN
C#C[C@H]1CCCC[N@H+]1C[C@H](O)CC#N	934517367	631147712	/nfs/dbraw/zinc/14/77/12/631147712.db2.gz	UHFIUEGTPOYHDU-WDEREUQCSA-N	0	0	192.262	0.749	10	30		ACEERN
C#C[C@@H]1CCCC[N@H+]1C[C@H](O)[C@H](C)O	934515650	631147728	/nfs/dbraw/zinc/14/77/28/631147728.db2.gz	OETLNDSGGRWUSF-AXFHLTTASA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@H]1CCCCN1CC#N	934510688	631147864	/nfs/dbraw/zinc/14/78/64/631147864.db2.gz	ZTRVLGOOTKYJTB-VIFPVBQESA-N	0	0	148.209	0.998	10	30		ACEERN
C#C[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@H](C)O	934515652	631147990	/nfs/dbraw/zinc/14/79/90/631147990.db2.gz	OETLNDSGGRWUSF-HBNTYKKESA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@@H]1CCCC[N@H+]1C[C@@H](O)[C@@H](C)O	934515651	631148260	/nfs/dbraw/zinc/14/82/60/631148260.db2.gz	OETLNDSGGRWUSF-GMTAPVOTSA-N	0	0	197.278	0.216	10	30		ACEERN
C#C[C@@H]1CCCC[N@H+]1C[C@H](O)CC#N	934517366	631148313	/nfs/dbraw/zinc/14/83/13/631148313.db2.gz	UHFIUEGTPOYHDU-GHMZBOCLSA-N	0	0	192.262	0.749	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@H]1OC	935147413	631150046	/nfs/dbraw/zinc/15/00/46/631150046.db2.gz	YPLDOYWKXPBKGZ-HTQZYQBOSA-N	0	0	167.208	0.161	10	30		ACEERN
CC#CCNC(=O)CC1(CC)COC1	935141794	631150117	/nfs/dbraw/zinc/15/01/17/631150117.db2.gz	FFDMVQHJTATWEG-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC1=NO[C@H](C)C1	935137149	631150171	/nfs/dbraw/zinc/15/01/71/631150171.db2.gz	SGGWJUKFVICZKK-FSDSQADBSA-N	0	0	198.222	0.260	10	30		ACEERN
CC[C@@H](CC#N)NC(=O)[C@@H]1C[C@H]1OC	935398846	631150235	/nfs/dbraw/zinc/15/02/35/631150235.db2.gz	AQZPVVKERCDGTO-DJLDLDEBSA-N	0	0	196.250	0.830	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NC1=NO[C@@H](C)C1	935137150	631150274	/nfs/dbraw/zinc/15/02/74/631150274.db2.gz	SGGWJUKFVICZKK-RRKCRQDMSA-N	0	0	198.222	0.260	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@H]1OC	935376266	631150378	/nfs/dbraw/zinc/15/03/78/631150378.db2.gz	QFAQRMOGEYLYLR-DJLDLDEBSA-N	0	0	199.250	0.075	10	30		ACEERN
C#CCN(C(=O)[C@@H]1C[C@H]1OC)C1CC1	935403264	631150507	/nfs/dbraw/zinc/15/05/07/631150507.db2.gz	GOCPPRFUGDXXAA-NXEZZACHSA-N	0	0	193.246	0.646	10	30		ACEERN
CC#CCNC(=O)CC1(C)COC1	935147473	631150516	/nfs/dbraw/zinc/15/05/16/631150516.db2.gz	ZUJXUNUXAWESNG-UHFFFAOYSA-N	0	0	181.235	0.553	10	30		ACEERN
CC#CCCNC(=O)CC1(C)COC1	935282401	631150744	/nfs/dbraw/zinc/15/07/44/631150744.db2.gz	OEUFRVKBEZQBLM-UHFFFAOYSA-N	0	0	195.262	0.943	10	30		ACEERN
C=CCOCCNC(=O)[C@@H]1C[C@H]1OC	935302682	631150773	/nfs/dbraw/zinc/15/07/73/631150773.db2.gz	VUIHUSYAPLKFIB-RKDXNWHRSA-N	0	0	199.250	0.340	10	30		ACEERN
C=CCN(C)C(=O)[C@@](C)(O)CC	935479834	631151027	/nfs/dbraw/zinc/15/10/27/631151027.db2.gz	CDIKKQZUINUPOR-VIFPVBQESA-N	0	0	171.240	0.792	10	30		ACEERN
C#C[C@@H](CC)NC(=O)CC1(C)COC1	935630768	631151189	/nfs/dbraw/zinc/15/11/89/631151189.db2.gz	NEYPOGFGLJCGGV-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1CCO[C@H]1CC	935463549	631151296	/nfs/dbraw/zinc/15/12/96/631151296.db2.gz	QKEGWPIOWOAPQT-BBBLOLIVSA-N	0	0	195.262	0.939	10	30		ACEERN
C=CCN(C)C(=O)[C@](C)(O)CC	935479833	631151363	/nfs/dbraw/zinc/15/13/63/631151363.db2.gz	CDIKKQZUINUPOR-SECBINFHSA-N	0	0	171.240	0.792	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC1(C)COC1	935463766	631151382	/nfs/dbraw/zinc/15/13/82/631151382.db2.gz	SEMZZFZGHAOZOP-MRVPVSSYSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCSCC(=O)Nc1cn[nH]n1	935594393	631151405	/nfs/dbraw/zinc/15/14/05/631151405.db2.gz	GPLVQBILHUKCCJ-UHFFFAOYSA-N	0	0	196.235	0.110	10	30		ACEERN
C=C(C)CNC(=O)[C@H]1OCCO[C@H]1C	935481019	631151421	/nfs/dbraw/zinc/15/14/21/631151421.db2.gz	WZYVPDOJVOSJEO-IUCAKERBSA-N	0	0	199.250	0.483	10	30		ACEERN
C#C[C@@H](C)NC(=O)[C@@H]1C[C@H]1OC	935463822	631151517	/nfs/dbraw/zinc/15/15/17/631151517.db2.gz	SMIOTYFAIJKFSJ-BWZBUEFSSA-N	0	0	167.208	0.159	10	30		ACEERN
C#C[C@H](C)NC(=O)CC1(CC)COC1	935462665	631151539	/nfs/dbraw/zinc/15/15/39/631151539.db2.gz	KSJNDNGLNMJTND-VIFPVBQESA-N	0	0	195.262	0.941	10	30		ACEERN
C=CCN(C)C(=O)[C@@H](O)CCC	935480014	631151573	/nfs/dbraw/zinc/15/15/73/631151573.db2.gz	GFORUUZZWXLCAF-QMMMGPOBSA-N	0	0	171.240	0.792	10	30		ACEERN
C=CCN(C)C(=O)[C@@H]1C[C@H]1OC	935481070	631151579	/nfs/dbraw/zinc/15/15/79/631151579.db2.gz	YJWXZOBVEOSCHP-HTQZYQBOSA-N	0	0	169.224	0.666	10	30		ACEERN
C#C[C@H](C)NC(=O)CC1(C)COC1	935463767	631151700	/nfs/dbraw/zinc/15/17/00/631151700.db2.gz	SEMZZFZGHAOZOP-QMMMGPOBSA-N	0	0	181.235	0.551	10	30		ACEERN
C=CC(C)(C)C(=O)Nc1cn[nH]n1	935597707	631151815	/nfs/dbraw/zinc/15/18/15/631151815.db2.gz	NTOCDSNAYHLQNZ-UHFFFAOYSA-N	0	0	180.211	0.955	10	30		ACEERN
C#CCN(C)C(=O)CC1(C)COC1	935608452	631151825	/nfs/dbraw/zinc/15/18/25/631151825.db2.gz	VDUAQEABYDVPTC-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)[C@@H]1C[C@H]1OC	935623849	631151831	/nfs/dbraw/zinc/15/18/31/631151831.db2.gz	IEDBPDOQGHIOOH-IVZWLZJFSA-N	0	0	195.262	0.939	10	30		ACEERN
C#C[C@@H](CC)NC(=O)[C@@H]1C[C@H]1OC	935630985	631151850	/nfs/dbraw/zinc/15/18/50/631151850.db2.gz	QCVVZNWLLMEDOP-DJLDLDEBSA-N	0	0	181.235	0.549	10	30		ACEERN
C#C[C@@H](C)NC(=O)CC1(CC)COC1	935462663	631151920	/nfs/dbraw/zinc/15/19/20/631151920.db2.gz	KSJNDNGLNMJTND-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#C[C@H](CC)NC(=O)CC1(C)COC1	935630767	631151931	/nfs/dbraw/zinc/15/19/31/631151931.db2.gz	NEYPOGFGLJCGGV-SECBINFHSA-N	0	0	195.262	0.941	10	30		ACEERN
C#CCN(C)C(=O)CC1(CC)COC1	935607785	631152079	/nfs/dbraw/zinc/15/20/79/631152079.db2.gz	DSNJDEPLABZTFG-UHFFFAOYSA-N	0	0	195.262	0.895	10	30		ACEERN
C=CCN(C)C(=O)[C@H]1OCCO[C@H]1C	935481044	631152086	/nfs/dbraw/zinc/15/20/86/631152086.db2.gz	XDAWNTBAFQNYLT-IUCAKERBSA-N	0	0	199.250	0.435	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)N1CC(C)(C#N)C1	935773076	631152403	/nfs/dbraw/zinc/15/24/03/631152403.db2.gz	KTMGFXMPCOJXDQ-HTQZYQBOSA-N	0	0	194.234	0.393	10	30		ACEERN
C#C[C@@H](NC(=O)[C@@H]1C[C@H]1OC)C(C)C	935800979	631152678	/nfs/dbraw/zinc/15/26/78/631152678.db2.gz	LUIXQILDCBNOCK-OPRDCNLKSA-N	0	0	195.262	0.795	10	30		ACEERN
CO[C@@H]1C[C@H]1C(=O)NCC1(C#N)CC1	935784625	631152840	/nfs/dbraw/zinc/15/28/40/631152840.db2.gz	PPRISPMRQIYIHK-HTQZYQBOSA-N	0	0	194.234	0.441	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)CC1(C)COC1	935674511	631153073	/nfs/dbraw/zinc/15/30/73/631153073.db2.gz	DTMLBZAQUKQHOG-SECBINFHSA-N	0	0	195.262	0.893	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)CC1(C)COC1	935674512	631153312	/nfs/dbraw/zinc/15/33/12/631153312.db2.gz	DTMLBZAQUKQHOG-VIFPVBQESA-N	0	0	195.262	0.893	10	30		ACEERN
C=C(Cl)CN1CCOC[C@@H]1CO	159291931	631154121	/nfs/dbraw/zinc/15/41/21/631154121.db2.gz	BNEYWQRCAUUZEN-QMMMGPOBSA-N	0	0	191.658	0.432	10	30		ACEERN
C#CCCNC(=O)N1CCCC1	78641176	631155356	/nfs/dbraw/zinc/15/53/56/631155356.db2.gz	YVCSBFYFJDSZTG-UHFFFAOYSA-N	0	0	166.224	0.815	10	30		ACEERN
C#CCCN1C(=O)[C@H]2C[C@H]2C1=O	78533936	631155436	/nfs/dbraw/zinc/15/54/36/631155436.db2.gz	GCFCDQOIHGQNIP-KNVOCYPGSA-N	0	0	163.176	0.015	10	30		ACEERN
C#CCCNC(=O)c1cc(C)nn1C	78637377	631155522	/nfs/dbraw/zinc/15/55/22/631155522.db2.gz	ZJGFOKCGQFVGMR-UHFFFAOYSA-N	0	0	191.234	0.482	10	30		ACEERN
Cn1ncc2nc(N)c(C#N)cc21	950757488	631155814	/nfs/dbraw/zinc/15/58/14/631155814.db2.gz	KBBOYFPABHHDCB-UHFFFAOYSA-N	0	0	173.179	0.422	10	30		ACEERN
CC(C)(C)OC(=O)[C@H](N)CC#N	79877036	631156382	/nfs/dbraw/zinc/15/63/82/631156382.db2.gz	AYLMWZOPSNZMEH-ZCFIWIBFSA-N	0	0	170.212	0.569	10	30		ACEERN
COC(=O)c1cc(CS)on1	950757298	631156568	/nfs/dbraw/zinc/15/65/68/631156568.db2.gz	QLUPJZMIDJMPLM-UHFFFAOYSA-N	0	0	173.193	0.891	10	30		ACEERN
C#CCNC(=O)N1CCCC1	82344323	631157583	/nfs/dbraw/zinc/15/75/83/631157583.db2.gz	HFNXXJRBRKFTPX-UHFFFAOYSA-N	0	0	152.197	0.425	10	30		ACEERN
C#C[C@@H](C)N(C)Cc1c[nH]cn1	306172762	631167676	/nfs/dbraw/zinc/16/76/76/631167676.db2.gz	AMAMIJXTANOWLC-MRVPVSSYSA-N	0	0	163.224	0.863	10	30		ACEERN
C=CCOC(=O)C(C)(C)CO	90717075	631160315	/nfs/dbraw/zinc/16/03/15/631160315.db2.gz	BRMJRRJCJGNTSC-UHFFFAOYSA-N	0	0	158.197	0.734	10	30		ACEERN
C#CCCNC(=O)c1ocnc1C	93295250	631160741	/nfs/dbraw/zinc/16/07/41/631160741.db2.gz	WVRSKABFCSTKAT-UHFFFAOYSA-N	0	0	178.191	0.736	10	30		ACEERN
CC[C@@H](C)[C@H]1NC(=O)C(C(C)=O)=C1[O-]	96321487	631164298	/nfs/dbraw/zinc/16/42/98/631164298.db2.gz	MUEHIVGVGRFSSL-SVGQVSJJSA-N	0	0	197.234	0.932	10	30	biogenic	ACEERN
CC[C@@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1[O-]	96321489	631164612	/nfs/dbraw/zinc/16/46/12/631164612.db2.gz	MUEHIVGVGRFSSL-XRGYYRRGSA-N	0	0	197.234	0.932	10	30	biogenic	ACEERN
CC[C@H](C)[C@H]1NC(=O)C(C(C)=O)=C1[O-]	96321488	631164829	/nfs/dbraw/zinc/16/48/29/631164829.db2.gz	MUEHIVGVGRFSSL-YLWLKBPMSA-N	0	0	197.234	0.932	10	30	biogenic	ACEERN
C#CCn1cc([N+](=O)[O-])cc(C)c1=O	96778489	631165423	/nfs/dbraw/zinc/16/54/23/631165423.db2.gz	QFZVBKYIXKVNMA-UHFFFAOYSA-N	0	0	192.174	0.698	10	30		ACEERN
C#CCCN1CC(=O)N(C)[C@@H](C)C1	306228776	631169081	/nfs/dbraw/zinc/16/90/81/631169081.db2.gz	ISOPAXZKIXJSGR-VIFPVBQESA-N	0	0	180.251	0.172	10	30		ACEERN
CC(=NNC(N)=S)c1ccncc1	252448166	631165761	/nfs/dbraw/zinc/16/57/61/631165761.db2.gz	SRHWTZAMPFLHAX-UHFFFAOYSA-N	0	0	194.263	0.639	10	30		ACEERN
C#CCN(CC)C(=O)[C@H](C)C#N	98010170	631167265	/nfs/dbraw/zinc/16/72/65/631167265.db2.gz	DOONIUNXOXXTBW-MRVPVSSYSA-N	0	0	164.208	0.628	10	30		ACEERN
C#CCN(CC)C(=O)[C@@H](C)C#N	98010169	631167281	/nfs/dbraw/zinc/16/72/81/631167281.db2.gz	DOONIUNXOXXTBW-QMMMGPOBSA-N	0	0	164.208	0.628	10	30		ACEERN
C[C@]1(C(=O)OCC#N)CCCOC1	306157802	631167482	/nfs/dbraw/zinc/16/74/82/631167482.db2.gz	DZYPEYKENNTLFQ-VIFPVBQESA-N	0	0	183.207	0.870	10	30		ACEERN
CO[C@H](C(=O)NO)C(C)C	306157830	631167499	/nfs/dbraw/zinc/16/74/99/631167499.db2.gz	FCKYWPBYBSOVFS-YFKPBYRVSA-N	0	0	147.174	0.163	10	30		ACEERN
C[C@@]1(C(=O)OCC#N)CCCOC1	306157801	631167602	/nfs/dbraw/zinc/16/76/02/631167602.db2.gz	DZYPEYKENNTLFQ-SECBINFHSA-N	0	0	183.207	0.870	10	30		ACEERN
C#CC(=O)N1CC[C@@H](C)[C@H](OC)C1	306156563	631167666	/nfs/dbraw/zinc/16/76/66/631167666.db2.gz	DKHOKVQDUPSNLQ-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
C#CCNC(=O)N[C@@H]1C[C@H]1C1CC1	306164381	631167821	/nfs/dbraw/zinc/16/78/21/631167821.db2.gz	IERUOZXNRGXNFH-DTWKUNHWSA-N	0	0	178.235	0.717	10	30		ACEERN
CC#CCOC(=O)c1ncccc1N	306213333	631168235	/nfs/dbraw/zinc/16/82/35/631168235.db2.gz	ZGXJZRYAJWRXQH-UHFFFAOYSA-N	0	0	190.202	0.844	10	30		ACEERN
CC#CC(=O)N1CC=CCC1	306209087	631168540	/nfs/dbraw/zinc/16/85/40/631168540.db2.gz	HWANACLGWUPVHN-UHFFFAOYSA-N	0	0	149.193	0.798	10	30		ACEERN
C#CCOC(=O)c1ccnnc1	306189426	631168544	/nfs/dbraw/zinc/16/85/44/631168544.db2.gz	PMAQUNSXVWSHPR-UHFFFAOYSA-N	0	0	162.148	0.267	10	30		ACEERN
C#CCN1CC[C@@](F)(CO)C1	306191677	631168664	/nfs/dbraw/zinc/16/86/64/631168664.db2.gz	HZKQKNDEYNQXHJ-QMMMGPOBSA-N	0	0	157.188	0.026	10	30		ACEERN
C#CCCN1CC(=O)N(C)[C@H](C)C1	306228775	631168761	/nfs/dbraw/zinc/16/87/61/631168761.db2.gz	ISOPAXZKIXJSGR-SECBINFHSA-N	0	0	180.251	0.172	10	30		ACEERN
C#CCOC(=O)c1n[nH]c(C)c1C	306209116	631168841	/nfs/dbraw/zinc/16/88/41/631168841.db2.gz	HYTRRKFCUJGLJP-UHFFFAOYSA-N	0	0	178.191	0.817	10	30		ACEERN
C#CC(=O)N1CC2(CCCOC2)C1	306195483	631168913	/nfs/dbraw/zinc/16/89/13/631168913.db2.gz	VDFOWMWBMFOTTM-UHFFFAOYSA-N	0	0	179.219	0.259	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@@H](O)C(C)(C)C	306264764	631169857	/nfs/dbraw/zinc/16/98/57/631169857.db2.gz	AVPIFEYSSAWGPC-RNFRBKRXSA-N	0	0	184.239	0.422	10	30		ACEERN
C#CCNS(=O)(=O)c1ccc(C)o1	306289949	631169908	/nfs/dbraw/zinc/16/99/08/631169908.db2.gz	PEAYDIMXBQTEET-UHFFFAOYSA-N	0	0	199.231	0.500	10	30		ACEERN
C[C@H](C#N)NC(=O)[C@H](O)C(C)(C)C	306264765	631170052	/nfs/dbraw/zinc/17/00/52/631170052.db2.gz	AVPIFEYSSAWGPC-RQJHMYQMSA-N	0	0	184.239	0.422	10	30		ACEERN
C#CCCNC(=O)c1nnc(C)s1	306299742	631170825	/nfs/dbraw/zinc/17/08/25/631170825.db2.gz	FBXWPOYGEMOKFW-UHFFFAOYSA-N	0	0	195.247	0.600	10	30		ACEERN
CNC(=O)[C@@H](C#N)C(=O)C(C)C	306418593	631171376	/nfs/dbraw/zinc/17/13/76/631171376.db2.gz	VHEQBOWVICIOMV-LURJTMIESA-N	0	0	168.196	0.097	10	30		ACEERN
C[N+](C)(C)C1(C(=O)[O-])CC1	1647036	525358485	/nfs/dbraw/zinc/35/84/85/525358485.db2.gz	MRCLCXHDEIYXER-UHFFFAOYSA-O	0	0	144.194	0.310	10	30		ACEERN
CN(CCC#N)S(=O)(=O)C(F)F	20082815	1224164285	/nfs/dbraw/zinc/16/42/85/1224164285.db2.gz	KJVANPBNRUDLHS-UHFFFAOYSA-N	0	0	198.194	0.384	10	30		ACEERN
CC(C)NC(=O)N(C)CCC#N	20209474	1224164907	/nfs/dbraw/zinc/16/49/07/1224164907.db2.gz	IZQQOXQDFBJAFE-UHFFFAOYSA-N	0	0	169.228	0.950	10	30		ACEERN
CCCNC(=O)N(C)CCC#N	20257209	1224165133	/nfs/dbraw/zinc/16/51/33/1224165133.db2.gz	HDPXFDXCNOIHDI-UHFFFAOYSA-N	0	0	169.228	0.951	10	30		ACEERN
C=CC(=O)N(CC)CCC#N	37834466	1224167706	/nfs/dbraw/zinc/16/77/06/1224167706.db2.gz	CEBHZBIUBITVMZ-UHFFFAOYSA-N	0	0	152.197	0.935	10	30		ACEERN
CC[C@@H](CC#N)N(C)CCO	37899273	1224168367	/nfs/dbraw/zinc/16/83/67/1224168367.db2.gz	NIYFZQFPTUIIGH-QMMMGPOBSA-N	0	0	156.229	0.603	10	30		ACEERN
CCC(C)(C)NS(=O)(=O)CC#N	44509326	1224169195	/nfs/dbraw/zinc/16/91/95/1224169195.db2.gz	PDZYMXUGROZCCG-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
CC[C@H](C)N(C)S(=O)(=O)CC#N	44509666	1224169228	/nfs/dbraw/zinc/16/92/28/1224169228.db2.gz	DKXNHYFULQFDFE-ZETCQYMHSA-N	0	0	190.268	0.570	10	30		ACEERN
CCN(C1CC1)S(=O)(=O)CC#N	44509654	1224169261	/nfs/dbraw/zinc/16/92/61/1224169261.db2.gz	HOQVHFJTUGEGTG-UHFFFAOYSA-N	0	0	188.252	0.324	10	30		ACEERN
N#CCS(=O)(=O)NCC1CCC1	44509675	1224169274	/nfs/dbraw/zinc/16/92/74/1224169274.db2.gz	JSUJAPAHMONKSA-UHFFFAOYSA-N	0	0	188.252	0.229	10	30		ACEERN
C[C@H](NS(=O)(=O)CC#N)C1CC1	44509705	1224169280	/nfs/dbraw/zinc/16/92/80/1224169280.db2.gz	QIOUSBDFKVOOPB-LURJTMIESA-N	0	0	188.252	0.228	10	30		ACEERN
CCC[C@H](C)NS(=O)(=O)CC#N	44509370	1224169301	/nfs/dbraw/zinc/16/93/01/1224169301.db2.gz	BSLXBLBIZOJHOA-ZETCQYMHSA-N	0	0	190.268	0.618	10	30		ACEERN
CC(C)(C)CNS(=O)(=O)CC#N	44509813	1224169312	/nfs/dbraw/zinc/16/93/12/1224169312.db2.gz	CFNWWXBXHGUTQH-UHFFFAOYSA-N	0	0	190.268	0.475	10	30		ACEERN
CC[C@@H](C)N(C)S(=O)(=O)CC#N	44509665	1224169375	/nfs/dbraw/zinc/16/93/75/1224169375.db2.gz	DKXNHYFULQFDFE-SSDOTTSWSA-N	0	0	190.268	0.570	10	30		ACEERN
CC(C)[C@@H](C)NS(=O)(=O)CC#N	44509634	1224169533	/nfs/dbraw/zinc/16/95/33/1224169533.db2.gz	MOPZYQHIUKJSPQ-SSDOTTSWSA-N	0	0	190.268	0.474	10	30		ACEERN
CN(CC1CC1)S(=O)(=O)CC#N	44509806	1224169606	/nfs/dbraw/zinc/16/96/06/1224169606.db2.gz	HZTRUQHSGYINRC-UHFFFAOYSA-N	0	0	188.252	0.182	10	30		ACEERN
CCCN(CC)S(=O)(=O)CC#N	44509660	1224169623	/nfs/dbraw/zinc/16/96/23/1224169623.db2.gz	XNRWGOWMHIKSJL-UHFFFAOYSA-N	0	0	190.268	0.572	10	30		ACEERN
CCCCCNS(=O)(=O)CC#N	44509422	1224169731	/nfs/dbraw/zinc/16/97/31/1224169731.db2.gz	UVYHAUOJCHQSBP-UHFFFAOYSA-N	0	0	190.268	0.620	10	30		ACEERN
CC(C)[C@H](C)NS(=O)(=O)CC#N	44509635	1224169782	/nfs/dbraw/zinc/16/97/82/1224169782.db2.gz	MOPZYQHIUKJSPQ-ZETCQYMHSA-N	0	0	190.268	0.474	10	30		ACEERN
CCC(CC)NS(=O)(=O)CC#N	44509337	1224169808	/nfs/dbraw/zinc/16/98/08/1224169808.db2.gz	VKZFDYLVXSTBHH-UHFFFAOYSA-N	0	0	190.268	0.618	10	30		ACEERN
CC(C)CN(C)S(=O)(=O)CC#N	44509664	1224169839	/nfs/dbraw/zinc/16/98/39/1224169839.db2.gz	FYGUFFSPTOMVEK-UHFFFAOYSA-N	0	0	190.268	0.428	10	30		ACEERN
CCN(C(C)C)S(=O)(=O)CC#N	44509656	1224169864	/nfs/dbraw/zinc/16/98/64/1224169864.db2.gz	IKTAOFGIORZMJZ-UHFFFAOYSA-N	0	0	190.268	0.570	10	30		ACEERN
C=CCNC(=O)NCCC(=O)OC	70184657	1224176685	/nfs/dbraw/zinc/17/66/85/1224176685.db2.gz	BVZAGHSFHITEFC-UHFFFAOYSA-N	0	0	186.211	0.035	10	30		ACEERN
CN(C)C(=O)CN1CCCC[C@@H]1C#N	70662645	1224177125	/nfs/dbraw/zinc/17/71/25/1224177125.db2.gz	QGJLNHDUTXHWNT-SECBINFHSA-N	0	0	195.266	0.453	10	30		ACEERN
CN(C)C(=O)CN1CCCC[C@H]1C#N	70662646	1224177162	/nfs/dbraw/zinc/17/71/62/1224177162.db2.gz	QGJLNHDUTXHWNT-VIFPVBQESA-N	0	0	195.266	0.453	10	30		ACEERN
CC#CCn1c(=O)ccn(CC)c1=O	82614957	1224177805	/nfs/dbraw/zinc/17/78/05/1224177805.db2.gz	BXHZQRVEIQVYEP-UHFFFAOYSA-N	0	0	192.218	0.053	10	30		ACEERN
C#CCCNc1ccn(C)n1	86780063	1224179253	/nfs/dbraw/zinc/17/92/53/1224179253.db2.gz	AJPKIWPJTNTWHV-UHFFFAOYSA-N	0	0	149.197	0.855	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@H]1C	86761142	1224179361	/nfs/dbraw/zinc/17/93/61/1224179361.db2.gz	MDLKGGUFRMJAFS-DTWKUNHWSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@H]1C	86761146	1224179438	/nfs/dbraw/zinc/17/94/38/1224179438.db2.gz	MDLKGGUFRMJAFS-IUCAKERBSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@H]1CCO[C@@H]1C	86761144	1224179691	/nfs/dbraw/zinc/17/96/91/1224179691.db2.gz	MDLKGGUFRMJAFS-BDAKNGLRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCCNC(=O)[C@@H]1CCO[C@@H]1C	86761140	1224179713	/nfs/dbraw/zinc/17/97/13/1224179713.db2.gz	MDLKGGUFRMJAFS-RKDXNWHRSA-N	0	0	181.235	0.551	10	30		ACEERN
C#CCNc1ccc([N+](=O)[O-])c(N)n1	86830343	1224179735	/nfs/dbraw/zinc/17/97/35/1224179735.db2.gz	BSZJTOIFTFWBGH-UHFFFAOYSA-N	0	0	192.178	0.617	10	30		ACEERN
C#CCNC(=O)[C@H]1CC[C@@H](C)O1	87909161	1224181415	/nfs/dbraw/zinc/18/14/15/1224181415.db2.gz	RSMKBGPZEKXIQV-HTQZYQBOSA-N	0	0	167.208	0.303	10	30		ACEERN
CCN(CC#N)C(=O)c1ccnnc1	158933349	1224190512	/nfs/dbraw/zinc/19/05/12/1224190512.db2.gz	MTNLDOUHEZANIK-UHFFFAOYSA-N	0	0	190.206	0.462	10	30		ACEERN
C#CCCCN(C)CC#N	161116690	1224193004	/nfs/dbraw/zinc/19/30/04/1224193004.db2.gz	WAZLKGBNPKXHPJ-UHFFFAOYSA-N	0	0	136.198	0.855	10	30		ACEERN
C#C[C@@H](C)N[C@H](CC)C(=O)OC	166460543	1224198492	/nfs/dbraw/zinc/19/84/92/1224198492.db2.gz	HPYWLCAMJMEVTE-HTQZYQBOSA-N	0	0	169.224	0.549	10	30		ACEERN
C#C[C@H](C)N[C@@H](CC)C(=O)OC	166460184	1224198517	/nfs/dbraw/zinc/19/85/17/1224198517.db2.gz	HPYWLCAMJMEVTE-YUMQZZPRSA-N	0	0	169.224	0.549	10	30		ACEERN
C#C[C@H](C)N[C@H](CC)C(=O)OC	166460315	1224198802	/nfs/dbraw/zinc/19/88/02/1224198802.db2.gz	HPYWLCAMJMEVTE-JGVFFNPUSA-N	0	0	169.224	0.549	10	30		ACEERN
C=CCS(=O)(=O)NCCCC	198812235	1224207173	/nfs/dbraw/zinc/20/71/73/1224207173.db2.gz	DQARDZNQROXVBW-UHFFFAOYSA-N	0	0	177.269	0.892	10	30		ACEERN
C#CCNc1nccnc1C	214305992	1224217787	/nfs/dbraw/zinc/21/77/87/1224217787.db2.gz	DCMSLROAKPZNIO-UHFFFAOYSA-N	0	0	147.181	0.830	10	30		ACEERN
C#CCCCNC(=O)c1ccnnc1	229824013	1224229589	/nfs/dbraw/zinc/22/95/89/1224229589.db2.gz	NMLLXWXUBHCQTO-UHFFFAOYSA-N	0	0	189.218	0.620	10	30		ACEERN
C#C[C@@H](C)OCC(C)(C)O	231377814	1224230185	/nfs/dbraw/zinc/23/01/85/1224230185.db2.gz	ILGSQISBNMGUBZ-SSDOTTSWSA-N	0	0	142.198	0.796	10	30		ACEERN
C#C[C@H](C)OCC(C)(C)O	231377789	1224230308	/nfs/dbraw/zinc/23/03/08/1224230308.db2.gz	ILGSQISBNMGUBZ-ZETCQYMHSA-N	0	0	142.198	0.796	10	30		ACEERN
C#CCn1c([N+](=O)[O-])cnc1C	231491556	1224231120	/nfs/dbraw/zinc/23/11/20/1224231120.db2.gz	CFMZRCCVBDOFLA-UHFFFAOYSA-N	0	0	165.152	0.733	10	30		ACEERN
C=C(C)C(=O)Nc1cccnn1	231541187	1224231421	/nfs/dbraw/zinc/23/14/21/1224231421.db2.gz	KHOMWFBDJLOIGJ-UHFFFAOYSA-N	0	0	163.180	0.991	10	30		ACEERN
C=CCCOCCNC(=O)C=C	231792951	1224232454	/nfs/dbraw/zinc/23/24/54/1224232454.db2.gz	HKHOYVVBVASVKD-UHFFFAOYSA-N	0	0	169.224	0.881	10	30		ACEERN
CC(C)OCCNC(=O)CCS	232704280	1224235707	/nfs/dbraw/zinc/23/57/07/1224235707.db2.gz	BRBVDGXGRRIJRP-UHFFFAOYSA-N	0	0	191.296	0.848	10	30		ACEERN
COCCNC(=S)NCCC#N	240763830	1224238537	/nfs/dbraw/zinc/23/85/37/1224238537.db2.gz	ATQBBTYDKZYVSD-UHFFFAOYSA-N	0	0	187.268	0.011	10	30		ACEERN
C=CCOC(=O)NCCNC(C)=O	240648412	1224238743	/nfs/dbraw/zinc/23/87/43/1224238743.db2.gz	AFKLBCYDPWVQGR-UHFFFAOYSA-N	0	0	186.211	0.035	10	30		ACEERN
Cn1c(CC#N)nnc1SCC#N	306163839	1224244455	/nfs/dbraw/zinc/24/44/55/1224244455.db2.gz	GUUXTFYJIWSEKX-UHFFFAOYSA-N	0	0	193.235	0.497	10	30		ACEERN
C#C[C@H](C)N(C)Cc1c[nH]cn1	306172768	1224244946	/nfs/dbraw/zinc/24/49/46/1224244946.db2.gz	AMAMIJXTANOWLC-QMMMGPOBSA-N	0	0	163.224	0.863	10	30		ACEERN
C[C@H](C#N)N(C)C[C@H]1CCC(=O)N1	306183690	1224245280	/nfs/dbraw/zinc/24/52/80/1224245280.db2.gz	BNTNAZIGLYOCBJ-HTQZYQBOSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@@H]1CCC(=O)N1	306183693	1224245832	/nfs/dbraw/zinc/24/58/32/1224245832.db2.gz	BNTNAZIGLYOCBJ-YUMQZZPRSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@@H](C#N)N(C)C[C@H]1CCC(=O)N1	306183691	1224246347	/nfs/dbraw/zinc/24/63/47/1224246347.db2.gz	BNTNAZIGLYOCBJ-JGVFFNPUSA-N	0	0	181.239	0.109	10	30		ACEERN
C[C@H](C#N)N(C)C[C@@H]1CCC(=O)N1	306183692	1224246682	/nfs/dbraw/zinc/24/66/82/1224246682.db2.gz	BNTNAZIGLYOCBJ-SFYZADRCSA-N	0	0	181.239	0.109	10	30		ACEERN
C=CCNC(=S)N1CC[C@@H](O)C1	306192761	1224247124	/nfs/dbraw/zinc/24/71/24/1224247124.db2.gz	SKHXTPRBGHHICH-SSDOTTSWSA-N	0	0	186.280	0.114	10	30		ACEERN
C#CCN(C)Cc1cccc(N)n1	306191320	1224247591	/nfs/dbraw/zinc/24/75/91/1224247591.db2.gz	GHIRSILJKIXVIA-UHFFFAOYSA-N	0	0	175.235	0.729	10	30		ACEERN
C[C@H](C#N)N(C)Cc1cn[nH]c1	306328909	1224254694	/nfs/dbraw/zinc/25/46/94/1224254694.db2.gz	ODBTYJOEAHXZPZ-SSDOTTSWSA-N	0	0	164.212	0.754	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1cn[nH]c1	306329152	1224254900	/nfs/dbraw/zinc/25/49/00/1224254900.db2.gz	ODBTYJOEAHXZPZ-ZETCQYMHSA-N	0	0	164.212	0.754	10	30		ACEERN
CC1(C#N)CN(C(=O)C2COC2)C1	306440111	1224260246	/nfs/dbraw/zinc/26/02/46/1224260246.db2.gz	KDGDDCWFMDTYPL-UHFFFAOYSA-N	0	0	180.207	0.005	10	30		ACEERN
Cc1ocnc1C(=O)OCC#N	306477439	1224261925	/nfs/dbraw/zinc/26/19/25/1224261925.db2.gz	APCSANTYVKBIQZ-UHFFFAOYSA-N	0	0	166.136	0.663	10	30		ACEERN
C#CC(=O)N1CCC(C)(C#N)CC1	306489150	1224262271	/nfs/dbraw/zinc/26/22/71/1224262271.db2.gz	KYASUTIRIQNVSS-UHFFFAOYSA-N	0	0	176.219	0.772	10	30		ACEERN
Cc1nc(C(=O)N(C)CC#N)co1	306529264	1224265202	/nfs/dbraw/zinc/26/52/02/1224265202.db2.gz	FMVGNRACYMESRN-UHFFFAOYSA-N	0	0	179.179	0.579	10	30		ACEERN
C[C@H](C#N)S(=O)(=O)N1CC=CC1	306535287	1224265677	/nfs/dbraw/zinc/26/56/77/1224265677.db2.gz	FWWMAQJKDPFJPA-SSDOTTSWSA-N	0	0	186.236	0.100	10	30		ACEERN
Cc1noc2ncnc(NCC#N)c12	306539782	1224266074	/nfs/dbraw/zinc/26/60/74/1224266074.db2.gz	QWJVSOQXESAZQM-UHFFFAOYSA-N	0	0	189.178	0.862	10	30		ACEERN
C[C@@H](C#N)S(=O)(=O)N1CC=CC1	306535288	1224266168	/nfs/dbraw/zinc/26/61/68/1224266168.db2.gz	FWWMAQJKDPFJPA-ZETCQYMHSA-N	0	0	186.236	0.100	10	30		ACEERN
C=C[C@@H](CO)Nc1cncc(C)n1	306629496	1224269049	/nfs/dbraw/zinc/26/90/49/1224269049.db2.gz	LKEWPVJFOPDELH-QMMMGPOBSA-N	0	0	179.223	0.744	10	30		ACEERN
CN(CC#N)Cc1ncccc1O	306635718	1224269317	/nfs/dbraw/zinc/26/93/17/1224269317.db2.gz	AGQUVMAUPGGKDT-UHFFFAOYSA-N	0	0	177.207	0.743	10	30		ACEERN
CC(C)CNNC1=CC(=O)CN1	306648669	1224270734	/nfs/dbraw/zinc/27/07/34/1224270734.db2.gz	COHIGKYTHMBASJ-UHFFFAOYSA-N	0	0	169.228	0.591	10	30		ACEERN
C#CCN(C)Cc1ccncn1	306804853	1224273251	/nfs/dbraw/zinc/27/32/51/1224273251.db2.gz	YVOJXGVXJSJMJS-UHFFFAOYSA-N	0	0	161.208	0.542	10	30		ACEERN
C#CC(=O)NCC(=O)C(C)(C)C	307106146	1224275786	/nfs/dbraw/zinc/27/57/86/1224275786.db2.gz	DQXWLUSKBMRCEQ-UHFFFAOYSA-N	0	0	167.208	0.351	10	30		ACEERN
Cc1c([C@@H](C)NCC#N)cnn1C	307110319	1224275828	/nfs/dbraw/zinc/27/58/28/1224275828.db2.gz	HPOJAOWBHVPXRW-SSDOTTSWSA-N	0	0	178.239	0.903	10	30		ACEERN
Cc1c([C@H](C)NCC#N)cnn1C	307110321	1224275862	/nfs/dbraw/zinc/27/58/62/1224275862.db2.gz	HPOJAOWBHVPXRW-ZETCQYMHSA-N	0	0	178.239	0.903	10	30		ACEERN
C#CC(=O)NCCCC=C	307119211	1224277456	/nfs/dbraw/zinc/27/74/56/1224277456.db2.gz	ROQRXEWGXZPWLL-UHFFFAOYSA-N	0	0	137.182	0.702	10	30		ACEERN
C#CC(=O)N[C@H](C)Cn1ccnc1	307175709	1224279603	/nfs/dbraw/zinc/27/96/03/1224279603.db2.gz	GJSANMYGWURXQA-MRVPVSSYSA-N	0	0	177.207	0.021	10	30		ACEERN
C=C(C)CNc1cncc(C(N)=O)n1	307180067	1224280092	/nfs/dbraw/zinc/28/00/92/1224280092.db2.gz	JGPNKBXHJDDMEU-UHFFFAOYSA-N	0	0	192.222	0.564	10	30		ACEERN
N#CCOC(=O)c1cc[nH]c(=O)c1	307461653	1224284083	/nfs/dbraw/zinc/28/40/83/1224284083.db2.gz	FXLHVHXBGBYVHN-UHFFFAOYSA-N	0	0	178.147	0.468	10	30		ACEERN
N#Cc1cnccc1-n1cc(N)cn1	307464820	1224284462	/nfs/dbraw/zinc/28/44/62/1224284462.db2.gz	HYAPJZMVICZQEB-UHFFFAOYSA-N	0	0	185.190	0.721	10	30		ACEERN
C[C@@H](C#N)N(C)Cc1ccncn1	307681352	1224289871	/nfs/dbraw/zinc/28/98/71/1224289871.db2.gz	XIZBAFYWDCBUSD-QMMMGPOBSA-N	0	0	176.223	0.820	10	30		ACEERN
C[C@H](C#N)N(C)Cc1ccncn1	307681351	1224290067	/nfs/dbraw/zinc/29/00/67/1224290067.db2.gz	XIZBAFYWDCBUSD-MRVPVSSYSA-N	0	0	176.223	0.820	10	30		ACEERN
CCOc1cc(NCC#N)ncn1	307708977	1224290749	/nfs/dbraw/zinc/29/07/49/1224290749.db2.gz	KVRYEIGJTGRLKY-UHFFFAOYSA-N	0	0	178.195	0.811	10	30		ACEERN
Cc1nnc(NCC#N)c(C#N)c1C	307759668	1224291448	/nfs/dbraw/zinc/29/14/48/1224291448.db2.gz	SQHNVBZBSMVLGU-UHFFFAOYSA-N	0	0	187.206	0.901	10	30		ACEERN
C=CCNS(=O)(=O)[C@H](C)CC	307882476	1224292725	/nfs/dbraw/zinc/29/27/25/1224292725.db2.gz	RKMDTMPDQDTUPY-SSDOTTSWSA-N	0	0	177.269	0.890	10	30		ACEERN
C=C[C@@H](CO)NC(=O)NCCC	308006114	1224293249	/nfs/dbraw/zinc/29/32/49/1224293249.db2.gz	GPWHLJDFCRNDDN-ZETCQYMHSA-N	0	0	172.228	0.243	10	30		ACEERN
C=CCOC(=O)N[C@H](C)COC	308014068	1224293617	/nfs/dbraw/zinc/29/36/17/1224293617.db2.gz	OMJOKGDBLSADTR-SSDOTTSWSA-N	0	0	173.212	0.934	10	30		ACEERN
C=CCCCNS(=O)(=O)CC#N	308020571	1224293849	/nfs/dbraw/zinc/29/38/49/1224293849.db2.gz	UKNCNZHFLFPVJF-UHFFFAOYSA-N	0	0	188.252	0.396	10	30		ACEERN
CC[C@@H](C#N)NC(=O)OCCOC	308209902	1224296780	/nfs/dbraw/zinc/29/67/80/1224296780.db2.gz	FVZWNNSPQVEHGK-ZETCQYMHSA-N	0	0	186.211	0.661	10	30		ACEERN
CC[C@H](C#N)NC(=O)OCCOC	308209901	1224296943	/nfs/dbraw/zinc/29/69/43/1224296943.db2.gz	FVZWNNSPQVEHGK-SSDOTTSWSA-N	0	0	186.211	0.661	10	30		ACEERN
CC(=NOCCO)c1cnn(C)c1	308326318	1224298204	/nfs/dbraw/zinc/29/82/04/1224298204.db2.gz	GKGUZINSKKJDEB-UHFFFAOYSA-N	0	0	183.211	0.153	10	30		ACEERN
C#CCNC(=O)NCCOCC=C	308326313	1224298401	/nfs/dbraw/zinc/29/84/01/1224298401.db2.gz	GJOPEBLNLIVDMV-UHFFFAOYSA-N	0	0	182.223	0.121	10	30		ACEERN
Cc1ncc(C=Nn2cnnc2)s1	308362320	1224299024	/nfs/dbraw/zinc/29/90/24/1224299024.db2.gz	FEGSODSQSZGQKC-UHFFFAOYSA-N	0	0	193.235	0.925	10	30		ACEERN
C#CC(=O)N[C@H](CO)CC(F)(F)F	308357492	1224299213	/nfs/dbraw/zinc/29/92/13/1224299213.db2.gz	BIMWQTOTDVUZML-YFKPBYRVSA-N	0	0	195.140	0.049	10	30		ACEERN
N#CCCCCNC(=O)C1COC1	308372729	1224299916	/nfs/dbraw/zinc/29/99/16/1224299916.db2.gz	LQJJYUXOCMBQDP-UHFFFAOYSA-N	0	0	182.223	0.443	10	30		ACEERN
CC#CCN(C)CC(=O)OC(C)C	378868443	1224305742	/nfs/dbraw/zinc/30/57/42/1224305742.db2.gz	HOUFBLQNIRRXBM-UHFFFAOYSA-N	0	0	183.251	0.893	10	30		ACEERN
C=CCOC(=O)NCC1COC1	378952716	1224306859	/nfs/dbraw/zinc/30/68/59/1224306859.db2.gz	QRVKSLVBAJPLRZ-UHFFFAOYSA-N	0	0	171.196	0.545	10	30		ACEERN
C=CCOC(=O)[C@@]1(F)CCOC1	379325390	1224307627	/nfs/dbraw/zinc/30/76/27/1224307627.db2.gz	CAZJUHNCXZVFQS-MRVPVSSYSA-N	0	0	174.171	0.844	10	30		ACEERN
C=CCOC(=O)[C@]1(F)CCOC1	379325391	1224307952	/nfs/dbraw/zinc/30/79/52/1224307952.db2.gz	CAZJUHNCXZVFQS-QMMMGPOBSA-N	0	0	174.171	0.844	10	30		ACEERN
C#CCN(CC)C(=O)C[C@H](C)OC	379396237	1224312089	/nfs/dbraw/zinc/31/20/89/1224312089.db2.gz	CMHYLHSDUMJYQX-VIFPVBQESA-N	0	0	183.251	0.893	10	30		ACEERN
C#CCN(CC)C(=O)C[C@@H](C)OC	379396236	1224313024	/nfs/dbraw/zinc/31/30/24/1224313024.db2.gz	CMHYLHSDUMJYQX-SECBINFHSA-N	0	0	183.251	0.893	10	30		ACEERN
CC[C@H](O)C(=O)OCC1(C#N)CC1	379398926	1224313546	/nfs/dbraw/zinc/31/35/46/1224313546.db2.gz	GBPODHGKQMWPFQ-ZETCQYMHSA-N	0	0	183.207	0.604	10	30		ACEERN
CC[C@@H](O)C(=O)OCC1(C#N)CC1	379398925	1224313681	/nfs/dbraw/zinc/31/36/81/1224313681.db2.gz	GBPODHGKQMWPFQ-SSDOTTSWSA-N	0	0	183.207	0.604	10	30		ACEERN
C=CCOC(=O)N1CC[C@@H](C(N)=O)C1	379483179	1224316336	/nfs/dbraw/zinc/31/63/36/1224316336.db2.gz	FDSHTWGAXMMQTO-SSDOTTSWSA-N	0	0	198.222	0.116	10	30		ACEERN
CC[C@@H](CC#N)N1CC(C(N)=O)C1	382219956	1224322723	/nfs/dbraw/zinc/32/27/23/1224322723.db2.gz	VQDVMLPQMYHECJ-QMMMGPOBSA-N	0	0	181.239	0.096	10	30		ACEERN
CC[C@H](CC#N)N1CC(C(N)=O)C1	382219955	1224323165	/nfs/dbraw/zinc/32/31/65/1224323165.db2.gz	VQDVMLPQMYHECJ-MRVPVSSYSA-N	0	0	181.239	0.096	10	30		ACEERN
CC[C@H](CC#N)NC(=O)C1COC1	388884177	1224328379	/nfs/dbraw/zinc/32/83/79/1224328379.db2.gz	JNZAANFNMFKXAC-MRVPVSSYSA-N	0	0	182.223	0.441	10	30		ACEERN
C=C[C@@H](CO)NC(=O)CCC(C)=O	388847476	1224328935	/nfs/dbraw/zinc/32/89/35/1224328935.db2.gz	ZQEPCTOWRKMATP-QMMMGPOBSA-N	0	0	185.223	0.019	10	30		ACEERN
C#CCOCCc1nnc(CC)o1	388855380	1224329202	/nfs/dbraw/zinc/32/92/02/1224329202.db2.gz	CJHHKSFQNITTJO-UHFFFAOYSA-N	0	0	180.207	0.824	10	30		ACEERN
C=C[C@@H](CO)NC(=O)/C=C/C=C/C	388925582	1224330017	/nfs/dbraw/zinc/33/00/17/1224330017.db2.gz	SOCUFWVGYLKSHW-IFALGVMOSA-N	0	0	181.235	0.782	10	30		ACEERN
C#CCNC(=O)CN(CC)OCC	401370014	1224342223	/nfs/dbraw/zinc/34/22/23/1224342223.db2.gz	FQOGGHWOJNOVAU-UHFFFAOYSA-N	0	0	184.239	0.009	10	30		ACEERN
C#CC(=O)N1CCCC[C@@H]1C#N	606248761	1224346161	/nfs/dbraw/zinc/34/61/61/1224346161.db2.gz	SVIZQTPSJNICNR-MRVPVSSYSA-N	0	0	162.192	0.524	10	30		ACEERN
C#CC(=O)N1CCCC[C@H]1C#N	606248762	1224346184	/nfs/dbraw/zinc/34/61/84/1224346184.db2.gz	SVIZQTPSJNICNR-QMMMGPOBSA-N	0	0	162.192	0.524	10	30		ACEERN
C#CCNC(=O)c1ccsn1	606248891	1224346215	/nfs/dbraw/zinc/34/62/15/1224346215.db2.gz	YTLDSIUKUMFZTD-UHFFFAOYSA-N	0	0	166.205	0.506	10	30		ACEERN
CC(C)C1(O)CCN(CC#N)CC1	606257090	1224346639	/nfs/dbraw/zinc/34/66/39/1224346639.db2.gz	DDEDLOYPDHMFMN-UHFFFAOYSA-N	0	0	182.267	0.993	10	30		ACEERN
C#CC(=O)N1CCN(C2CC2)C[C@@H]1C	606265793	1224346968	/nfs/dbraw/zinc/34/69/68/1224346968.db2.gz	XCAKBCSAOFKVLU-VIFPVBQESA-N	0	0	192.262	0.315	10	30		ACEERN
C#CC(=O)Nc1ccc(OC)c(O)c1	606263957	1224347001	/nfs/dbraw/zinc/34/70/01/1224347001.db2.gz	BVPJVVFHDXSLMZ-UHFFFAOYSA-N	0	0	191.186	0.973	10	30		ACEERN
C#CC(=O)N1CCN(C2CC2)C[C@H]1C	606265792	1224347822	/nfs/dbraw/zinc/34/78/22/1224347822.db2.gz	XCAKBCSAOFKVLU-SECBINFHSA-N	0	0	192.262	0.315	10	30		ACEERN
C#CCNc1cc[nH]c(=O)c1[N+](=O)[O-]	606264842	1224348328	/nfs/dbraw/zinc/34/83/28/1224348328.db2.gz	CGEAGFMKNQEUQX-UHFFFAOYSA-N	0	0	193.162	0.741	10	30		ACEERN
Cn1cc(NC(=O)C(C)(C)C#N)nn1	606266322	1224348527	/nfs/dbraw/zinc/34/85/27/1224348527.db2.gz	POELFFLHFANEQB-UHFFFAOYSA-N	0	0	193.210	0.303	10	30		ACEERN
N#CC1CCN([C@@H]2CCNC2=O)CC1	606266211	1224348857	/nfs/dbraw/zinc/34/88/57/1224348857.db2.gz	CGBUQAGPOGBHQT-SECBINFHSA-N	0	0	193.250	0.110	10	30		ACEERN
N#CC1CCN([C@H]2CCNC2=O)CC1	606266212	1224349058	/nfs/dbraw/zinc/34/90/58/1224349058.db2.gz	CGBUQAGPOGBHQT-VIFPVBQESA-N	0	0	193.250	0.110	10	30		ACEERN
O=C(NO)[C@@H]1CCC[C@H]2C[C@H]21	694261118	1224350487	/nfs/dbraw/zinc/35/04/87/1224350487.db2.gz	CGYIFZXVLWXKRK-RRKCRQDMSA-N	0	0	155.197	0.928	10	30		ACEERN
O=C(NO)[C@@H]1CCC[C@@H]2C[C@@H]21	694261117	1224350661	/nfs/dbraw/zinc/35/06/61/1224350661.db2.gz	CGYIFZXVLWXKRK-QYNIQEEDSA-N	0	0	155.197	0.928	10	30		ACEERN
C#C[C@@H](C)N(C)c1nnc(C)c(C)n1	767439696	1224352704	/nfs/dbraw/zinc/35/27/04/1224352704.db2.gz	FWOVCBZROPFCRH-SSDOTTSWSA-N	0	0	190.250	0.946	10	30		ACEERN
C#C[C@H](C)N(C)c1nnc(C)c(C)n1	767439702	1224352715	/nfs/dbraw/zinc/35/27/15/1224352715.db2.gz	FWOVCBZROPFCRH-ZETCQYMHSA-N	0	0	190.250	0.946	10	30		ACEERN
Cn1nccc1C(=O)OC(C)(C)C#N	779222801	1224353096	/nfs/dbraw/zinc/35/30/96/1224353096.db2.gz	CVFZJARSVKUWFJ-UHFFFAOYSA-N	0	0	193.206	0.879	10	30		ACEERN
C=CCCC(=O)COC(=O)C1COC1	785760664	1224353898	/nfs/dbraw/zinc/35/38/98/1224353898.db2.gz	GHENNAAFSDGOQU-UHFFFAOYSA-N	0	0	198.218	0.711	10	30		ACEERN
C#C[C@@H](C)NC(=O)c1nccc(C)n1	792333049	1224354156	/nfs/dbraw/zinc/35/41/56/1224354156.db2.gz	OIJUQKOSWNJZOO-SSDOTTSWSA-N	0	0	189.218	0.537	10	30		ACEERN
CC(=O)OC(C)(C)C(=O)O[C@@H](C)C#N	792355268	1224354357	/nfs/dbraw/zinc/35/43/57/1224354357.db2.gz	DIBZJGIYEZUQAC-LURJTMIESA-N	0	0	199.206	0.783	10	30		ACEERN
CC(=O)OC(C)(C)C(=O)O[C@H](C)C#N	792355271	1224354419	/nfs/dbraw/zinc/35/44/19/1224354419.db2.gz	DIBZJGIYEZUQAC-ZCFIWIBFSA-N	0	0	199.206	0.783	10	30		ACEERN
C#C[C@H](C)NC(=O)c1nccc(C)n1	792333056	1224354471	/nfs/dbraw/zinc/35/44/71/1224354471.db2.gz	OIJUQKOSWNJZOO-ZETCQYMHSA-N	0	0	189.218	0.537	10	30		ACEERN
Cc1cnc(C(=O)O[C@@H](C)C#N)cn1	792343931	1224354443	/nfs/dbraw/zinc/35/44/43/1224354443.db2.gz	BMLLGSWBLVXBNX-ZETCQYMHSA-N	0	0	191.190	0.854	10	30		ACEERN
Cc1cnc(C(=O)O[C@H](C)C#N)cn1	792343925	1224354655	/nfs/dbraw/zinc/35/46/55/1224354655.db2.gz	BMLLGSWBLVXBNX-SSDOTTSWSA-N	0	0	191.190	0.854	10	30		ACEERN
C#CCN(C)C(=O)c1nccc(C)n1	792478614	1224354693	/nfs/dbraw/zinc/35/46/93/1224354693.db2.gz	LTZVWHQLOGQVTA-UHFFFAOYSA-N	0	0	189.218	0.490	10	30		ACEERN
Cc1ccnc(C(=O)NCCC#N)n1	792489507	1224354715	/nfs/dbraw/zinc/35/47/15/1224354715.db2.gz	JRAJBCDTFLZFEI-UHFFFAOYSA-N	0	0	190.206	0.429	10	30		ACEERN
C=CCN(CCOC)[C@H]1CCOC1=O	792405692	1224354730	/nfs/dbraw/zinc/35/47/30/1224354730.db2.gz	BSBMPEVMYZBZKI-VIFPVBQESA-N	0	0	199.250	0.436	10	30		ACEERN
C=CCN(CCOC)[C@@H]1CCOC1=O	792405691	1224354921	/nfs/dbraw/zinc/35/49/21/1224354921.db2.gz	BSBMPEVMYZBZKI-SECBINFHSA-N	0	0	199.250	0.436	10	30		ACEERN
C#CCCCC(=O)N[C@@H]1[C@H]2COC[C@H]21	794228607	1224355295	/nfs/dbraw/zinc/35/52/95/1224355295.db2.gz	WUNRYVAADXWBLF-JZYVYDRUSA-N	0	0	193.246	0.551	10	30		ACEERN
CC#CC(=O)NC(C)(C)C(=O)OCC	801149076	1224355700	/nfs/dbraw/zinc/35/57/00/1224355700.db2.gz	WNLDGQSMLGKMDN-UHFFFAOYSA-N	0	0	197.234	0.468	10	30		ACEERN
C#CCN(C)C(=O)N[C@@H](C)COCC	812202997	1224356405	/nfs/dbraw/zinc/35/64/05/1224356405.db2.gz	NVUCMIKKXUDUGI-VIFPVBQESA-N	0	0	198.266	0.686	10	30		ACEERN
CC#CCN(C)C(=O)OC	819253711	1224357511	/nfs/dbraw/zinc/35/75/11/1224357511.db2.gz	ARDJNLQPLJJWAE-UHFFFAOYSA-N	0	0	141.170	0.708	10	30		ACEERN
N#CCCNOC[C@@H]1CCOC1	819255929	1224357764	/nfs/dbraw/zinc/35/77/64/1224357764.db2.gz	HABLUTXTWZXTSJ-MRVPVSSYSA-N	0	0	170.212	0.458	10	30		ACEERN
N#CCCNOC[C@H]1CCOC1	819255930	1224357796	/nfs/dbraw/zinc/35/77/96/1224357796.db2.gz	HABLUTXTWZXTSJ-QMMMGPOBSA-N	0	0	170.212	0.458	10	30		ACEERN
C#C[C@@H](CO)NC(=O)/C=C/C1CC1	854772889	1224360416	/nfs/dbraw/zinc/36/04/16/1224360416.db2.gz	BWEAKPCTUSOVQF-CYNONHLPSA-N	0	0	179.219	0.063	10	30		ACEERN
C#C[C@@H](CO)NC(=O)c1cc[nH]c1C	854772753	1224360453	/nfs/dbraw/zinc/36/04/53/1224360453.db2.gz	ACBHTUMFBXHVKO-QMMMGPOBSA-N	0	0	192.218	0.047	10	30		ACEERN
C#C[C@H](CO)NC(=O)/C=C\C1CC1	854772891	1224360461	/nfs/dbraw/zinc/36/04/61/1224360461.db2.gz	BWEAKPCTUSOVQF-SSJHQANKSA-N	0	0	179.219	0.063	10	30		ACEERN
C#C[C@H](CO)NC(=O)c1cc[nH]c1C	854772752	1224360477	/nfs/dbraw/zinc/36/04/77/1224360477.db2.gz	ACBHTUMFBXHVKO-MRVPVSSYSA-N	0	0	192.218	0.047	10	30		ACEERN
C#CCNN=C1C[N@H+]2CCC[C@H]1C2	863117901	1224361033	/nfs/dbraw/zinc/36/10/33/1224361033.db2.gz	GWZRIJCLRIAKOI-VIFPVBQESA-N	0	0	177.251	0.291	10	30		ACEERN
CC#CCCN1C(=O)O[C@H](C)C1=O	871780188	1224361163	/nfs/dbraw/zinc/36/11/63/1224361163.db2.gz	MFELENCXPIWOBI-SSDOTTSWSA-N	0	0	181.191	0.767	10	30		ACEERN
C=CCCn1cncc(OC)c1=O	918511720	1224363538	/nfs/dbraw/zinc/36/35/38/1224363538.db2.gz	HYBVXTMSRMJTJY-UHFFFAOYSA-N	0	0	180.207	0.828	10	30		ACEERN
C#CCCn1cncc(OC)c1=O	918511749	1224363596	/nfs/dbraw/zinc/36/35/96/1224363596.db2.gz	IYQXEBJUNCMASK-UHFFFAOYSA-N	0	0	178.191	0.275	10	30		ACEERN
CC#CCCn1cncc(OC)c1=O	918512339	1224363618	/nfs/dbraw/zinc/36/36/18/1224363618.db2.gz	NBBPSRSOVLOADI-UHFFFAOYSA-N	0	0	192.218	0.665	10	30		ACEERN
CC#CCn1cncc(OC)c1=O	918512239	1224363628	/nfs/dbraw/zinc/36/36/28/1224363628.db2.gz	MCRICHCEJAFVSY-UHFFFAOYSA-N	0	0	178.191	0.275	10	30		ACEERN
C#CCCCn1cncc(OC)c1=O	918512139	1224363770	/nfs/dbraw/zinc/36/37/70/1224363770.db2.gz	LMMULNMYOMKVAA-UHFFFAOYSA-N	0	0	192.218	0.665	10	30		ACEERN
C[C@@H](CC#N)C(=O)NN1CCCC1=O	1118694154	1224365236	/nfs/dbraw/zinc/36/52/36/1224365236.db2.gz	DFIASGQGCBWPNL-ZETCQYMHSA-N	0	0	195.222	0.190	10	30		ACEERN
C[C@H](CC#N)C(=O)NN1CCCC1=O	1118694153	1224365292	/nfs/dbraw/zinc/36/52/92/1224365292.db2.gz	DFIASGQGCBWPNL-SSDOTTSWSA-N	0	0	195.222	0.190	10	30		ACEERN
C#CCN(C)Cc1nnc(OC)s1	1119844930	1224365862	/nfs/dbraw/zinc/36/58/62/1224365862.db2.gz	GDUPLSFSEDJLIO-UHFFFAOYSA-N	0	0	197.263	0.612	10	30		ACEERN
Cc1nnc(CCN[C@@H](C)CC#N)o1	1119797717	1224366044	/nfs/dbraw/zinc/36/60/44/1224366044.db2.gz	XDKOKDNNRQVSEV-ZETCQYMHSA-N	0	0	194.238	0.812	10	30		ACEERN
Cc1nnc(CCN[C@H](C)CC#N)o1	1119797716	1224366546	/nfs/dbraw/zinc/36/65/46/1224366546.db2.gz	XDKOKDNNRQVSEV-SSDOTTSWSA-N	0	0	194.238	0.812	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1127873776	1224367391	/nfs/dbraw/zinc/36/73/91/1224367391.db2.gz	DLMZVGWXKVFAOB-BWZBUEFSSA-N	0	0	177.207	0.564	10	30		ACEERN
C#CCO[C@H](C)C(=O)NC(C)(C)C#N	1127432371	1224367454	/nfs/dbraw/zinc/36/74/54/1224367454.db2.gz	WVVYDTRNYFJUTF-MRVPVSSYSA-N	0	0	194.234	0.443	10	30		ACEERN
CO[C@H](C)[C@H](C)NC(=O)[C@@H]1C[C@@H]1C#N	1128009330	1224367534	/nfs/dbraw/zinc/36/75/34/1224367534.db2.gz	DCYPOBLBKGXOEP-JQCXWYLXSA-N	0	0	196.250	0.686	10	30		ACEERN
N#C[C@@H](NC(=O)[C@@H]1C[C@@H]1C#N)C1CC1	1127759368	1224367549	/nfs/dbraw/zinc/36/75/49/1224367549.db2.gz	UOWUOOWLOIVVRS-IWSPIJDZSA-N	0	0	189.218	0.564	10	30		ACEERN
C#CCO[C@@H](C)C(=O)NC(C)(C)C#N	1127432372	1224367607	/nfs/dbraw/zinc/36/76/07/1224367607.db2.gz	WVVYDTRNYFJUTF-QMMMGPOBSA-N	0	0	194.234	0.443	10	30		ACEERN
CC[C@@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1127349767	1224367623	/nfs/dbraw/zinc/36/76/23/1224367623.db2.gz	OWMZYYLOQRGRGT-MRTMQBJTSA-N	0	0	191.234	0.955	10	30		ACEERN
C[C@@H](C#N)NC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	1127986620	1224367731	/nfs/dbraw/zinc/36/77/31/1224367731.db2.gz	CKCHWXMBDUWSNE-KDXUFGMBSA-N	0	0	194.234	0.582	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N1CC=CCC1	1127478608	1224367751	/nfs/dbraw/zinc/36/77/51/1224367751.db2.gz	GOWOFQGIOQYWMU-RKDXNWHRSA-N	0	0	176.219	0.935	10	30		ACEERN
CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1127796893	1224367775	/nfs/dbraw/zinc/36/77/75/1224367775.db2.gz	UIMCCWBEWVASGP-HLTSFMKQSA-N	0	0	191.234	0.810	10	30		ACEERN
CC[C@H](C#N)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1127873978	1224367789	/nfs/dbraw/zinc/36/77/89/1224367789.db2.gz	JVHSZBPUYAXOPD-FSDSQADBSA-N	0	0	197.194	0.070	10	30		ACEERN
CC[C@](C)(C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1127349768	1224367841	/nfs/dbraw/zinc/36/78/41/1224367841.db2.gz	OWMZYYLOQRGRGT-NQMVMOMDSA-N	0	0	191.234	0.955	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H](C#N)C1CC1	1127759367	1224367987	/nfs/dbraw/zinc/36/79/87/1224367987.db2.gz	UOWUOOWLOIVVRS-HLTSFMKQSA-N	0	0	189.218	0.564	10	30		ACEERN
C=C(CO)C(=O)NC[C@@]1(C)CCOC1	1146694236	1224368877	/nfs/dbraw/zinc/36/88/77/1224368877.db2.gz	JDNBURVITRYCKP-SNVBAGLBSA-N	0	0	199.250	0.078	10	30		ACEERN
C=C(CO)C(=O)NC[C@]1(C)CCOC1	1146694234	1224368930	/nfs/dbraw/zinc/36/89/30/1224368930.db2.gz	JDNBURVITRYCKP-JTQLQIEISA-N	0	0	199.250	0.078	10	30		ACEERN
N#CC1(NC(=O)CCCCCO)CC1	1146645297	1224368945	/nfs/dbraw/zinc/36/89/45/1224368945.db2.gz	DZTBQAXUMAJYRD-UHFFFAOYSA-N	0	0	196.250	0.711	10	30		ACEERN
C#CCN(CC#N)C(=O)C#CC1CC1	1155222508	1224369918	/nfs/dbraw/zinc/36/99/18/1224369918.db2.gz	LFKHCQAHARODAU-UHFFFAOYSA-N	0	0	186.214	0.385	10	30		ACEERN
CC(C)(C)C#CC(=O)NCCCCO	1156252073	1224371760	/nfs/dbraw/zinc/37/17/60/1224371760.db2.gz	UKJWLZYTKKZEPS-UHFFFAOYSA-N	0	0	197.278	0.925	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1156158174	1224371836	/nfs/dbraw/zinc/37/18/36/1224371836.db2.gz	NMQIVCZXCGIMFW-HRDYMLBCSA-N	0	0	194.234	0.199	10	30		ACEERN
C=CC[C@H](CO)NC(=O)C#CC1CC1	1156149350	1224372356	/nfs/dbraw/zinc/37/23/56/1224372356.db2.gz	GYQRCUZSHJPTIW-SNVBAGLBSA-N	0	0	193.246	0.453	10	30		ACEERN
C=CC[C@@H](CO)NC(=O)C#CC1CC1	1156149349	1224372442	/nfs/dbraw/zinc/37/24/42/1224372442.db2.gz	GYQRCUZSHJPTIW-JTQLQIEISA-N	0	0	193.246	0.453	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1156158175	1224372698	/nfs/dbraw/zinc/37/26/98/1224372698.db2.gz	NMQIVCZXCGIMFW-IWSPIJDZSA-N	0	0	194.234	0.199	10	30		ACEERN
C#CCNc1nccc(NC)n1	1163363068	1224376856	/nfs/dbraw/zinc/37/68/56/1224376856.db2.gz	DZSKQJCDFANEME-UHFFFAOYSA-N	0	0	162.196	0.563	10	30		ACEERN
CC(=O)Cn1cc([N+](=O)[O-])c(C#N)n1	1166565214	1224377420	/nfs/dbraw/zinc/37/74/20/1224377420.db2.gz	SKSGTTOUBRSYAO-UHFFFAOYSA-N	0	0	194.150	0.252	10	30		ACEERN
CC#CC(=O)N1CC=CC1	1179748201	1224382134	/nfs/dbraw/zinc/38/21/34/1224382134.db2.gz	BZEQFZGQAGAIAM-UHFFFAOYSA-N	0	0	135.166	0.408	10	30		ACEERN
C[C@H](C#N)C(=O)N(C)C1(C)COC1	1179896878	1224383108	/nfs/dbraw/zinc/38/31/08/1224383108.db2.gz	VMQQLWYJWHPUAO-SSDOTTSWSA-N	0	0	182.223	0.393	10	30		ACEERN
C[C@@H](C#N)C(=O)N(C)C1(C)COC1	1179896889	1224383466	/nfs/dbraw/zinc/38/34/66/1224383466.db2.gz	VMQQLWYJWHPUAO-ZETCQYMHSA-N	0	0	182.223	0.393	10	30		ACEERN
CC[C@H](C)[C@@H](CO)NC(=O)[C@@H](C)C#N	1179900600	1224384064	/nfs/dbraw/zinc/38/40/64/1224384064.db2.gz	NZDPPNSBEWDJSD-XHNCKOQMSA-N	0	0	198.266	0.669	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@H]1C[C@@](C)(O)C1	1179901400	1224384151	/nfs/dbraw/zinc/38/41/51/1224384151.db2.gz	YAIKNSCFLGZQSZ-BHNWBGBOSA-N	0	0	182.223	0.176	10	30		ACEERN
C[C@@H](C#N)C(=O)NC[C@H]1CC(C)(C)O1	1179900898	1224384180	/nfs/dbraw/zinc/38/41/80/1224384180.db2.gz	QGAHZMPEQNKEEA-JGVFFNPUSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)C(=O)N[C@@H]1C[C@H]1F	1179901087	1224384257	/nfs/dbraw/zinc/38/42/57/1224384257.db2.gz	RMHXQJRDTRKYID-HSUXUTPPSA-N	0	0	156.160	0.373	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@H]1CC(C)(C)O1	1179900897	1224384287	/nfs/dbraw/zinc/38/42/87/1224384287.db2.gz	QGAHZMPEQNKEEA-HTQZYQBOSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@H](C#N)C(=O)NC[C@@H]1CC(C)(C)O1	1179900899	1224384445	/nfs/dbraw/zinc/38/44/45/1224384445.db2.gz	QGAHZMPEQNKEEA-SFYZADRCSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C(=O)NC[C@@H]1CC(C)(C)O1	1179900900	1224384477	/nfs/dbraw/zinc/38/44/77/1224384477.db2.gz	QGAHZMPEQNKEEA-YUMQZZPRSA-N	0	0	196.250	0.830	10	30		ACEERN
C[C@@H](C#N)C(=O)N[C@H]1C[C@@](C)(O)C1	1179901399	1224384539	/nfs/dbraw/zinc/38/45/39/1224384539.db2.gz	YAIKNSCFLGZQSZ-ACLDMZEESA-N	0	0	182.223	0.176	10	30		ACEERN
CC[C@H](C)[C@@H](CO)NC(=O)[C@H](C)C#N	1179900595	1224384619	/nfs/dbraw/zinc/38/46/19/1224384619.db2.gz	NZDPPNSBEWDJSD-DJLDLDEBSA-N	0	0	198.266	0.669	10	30		ACEERN
CO[C@H](C)COCCC#N	1205610211	1224390579	/nfs/dbraw/zinc/39/05/79/1224390579.db2.gz	HVXUIRXXHLUMCL-SSDOTTSWSA-N	0	0	143.186	0.952	10	30		ACEERN
C#C[C@H](C)OCCCN1CCOCC1	1224870164	1224403219	/nfs/dbraw/zinc/40/32/19/1224403219.db2.gz	LOPGTFZQGBFIKS-NSHDSACASA-N	0	0	197.278	0.747	10	30		ACEERN
C#C[C@@H](C)OCCCN1CCOCC1	1224867596	1224403366	/nfs/dbraw/zinc/40/33/66/1224403366.db2.gz	LOPGTFZQGBFIKS-LLVKDONJSA-N	0	0	197.278	0.747	10	30		ACEERN
COCC#CC(=O)NCC[C@H](C)F	1261742761	1224426070	/nfs/dbraw/zinc/42/60/70/1224426070.db2.gz	FYWGNMSNILLEHF-QMMMGPOBSA-N	0	0	187.214	0.501	10	30		ACEERN
COCC#CC(=O)NCC[C@@H](C)F	1261742760	1224426515	/nfs/dbraw/zinc/42/65/15/1224426515.db2.gz	FYWGNMSNILLEHF-MRVPVSSYSA-N	0	0	187.214	0.501	10	30		ACEERN
Cc1cnn(C)c1NC(=O)CC#N	1261749048	1224426691	/nfs/dbraw/zinc/42/66/91/1224426691.db2.gz	ZCVHYYHFRXJIHR-UHFFFAOYSA-N	0	0	178.195	0.581	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@H]1F	1263771348	1224428959	/nfs/dbraw/zinc/42/89/59/1224428959.db2.gz	CUHDOQSADFXXRY-RNFRBKRXSA-N	0	0	155.172	0.484	10	30		ACEERN
CC#CCNC(=O)[C@H]1C[C@@H]1F	1263771346	1224429132	/nfs/dbraw/zinc/42/91/32/1224429132.db2.gz	CUHDOQSADFXXRY-BQBZGAKWSA-N	0	0	155.172	0.484	10	30		ACEERN
CC#CCNC(=O)[C@@H]1C[C@@H]1F	1263771349	1224429317	/nfs/dbraw/zinc/42/93/17/1224429317.db2.gz	CUHDOQSADFXXRY-RQJHMYQMSA-N	0	0	155.172	0.484	10	30		ACEERN
CC#CCNC(=O)[C@H]1C[C@H]1F	1263771347	1224429604	/nfs/dbraw/zinc/42/96/04/1224429604.db2.gz	CUHDOQSADFXXRY-NKWVEPMBSA-N	0	0	155.172	0.484	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@H]1CC12CC2	1299752094	1224430901	/nfs/dbraw/zinc/43/09/01/1224430901.db2.gz	VVLZRGBKLAMFEV-PRJMDXOYSA-N	0	0	176.219	0.815	10	30		ACEERN
CON=CC(=O)N1CC[C@]12CCOC2	1299518201	1224430885	/nfs/dbraw/zinc/43/08/85/1224430885.db2.gz	XLAYZTKVFRJCAI-SECBINFHSA-N	0	0	198.222	0.010	10	30		ACEERN
CON=CC(=O)N1CC[C@@]12CCOC2	1299518202	1224431054	/nfs/dbraw/zinc/43/10/54/1224431054.db2.gz	XLAYZTKVFRJCAI-VIFPVBQESA-N	0	0	198.222	0.010	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H]1CC12CC2	1299752074	1224431086	/nfs/dbraw/zinc/43/10/86/1224431086.db2.gz	VVLZRGBKLAMFEV-BWZBUEFSSA-N	0	0	176.219	0.815	10	30		ACEERN
C=CCNC(=O)COc1cncnc1	1307407975	1224432035	/nfs/dbraw/zinc/43/20/35/1224432035.db2.gz	WPLBOCBRGYLKMO-UHFFFAOYSA-N	0	0	193.206	0.158	10	30		ACEERN
CON=Cc1nnc([C@H]2CCCO2)o1	1326568350	1224434830	/nfs/dbraw/zinc/43/48/30/1224434830.db2.gz	KBTHSBIYCPBTRM-ZCFIWIBFSA-N	0	0	197.194	0.901	10	30		ACEERN
C=C1CC[NH+](CCOCC(=O)[O-])CC1	1326548505	1224434907	/nfs/dbraw/zinc/43/49/07/1224434907.db2.gz	XMTQNEQSXJCCQX-UHFFFAOYSA-N	0	0	199.250	0.740	10	30		ACEERN
C=C[C@@H](O)C(=O)NC1(C)CC1	1328035816	1224437228	/nfs/dbraw/zinc/43/72/28/1224437228.db2.gz	DBPFYKYKKQXFTL-ZCFIWIBFSA-N	0	0	155.197	0.202	10	30		ACEERN
C=C[C@H](O)C(=O)NC1(C)CC1	1328035814	1224437282	/nfs/dbraw/zinc/43/72/82/1224437282.db2.gz	DBPFYKYKKQXFTL-LURJTMIESA-N	0	0	155.197	0.202	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@H](CO)C1	1328337011	1224438064	/nfs/dbraw/zinc/43/80/64/1224438064.db2.gz	IOCSWDSNZZCCHL-BDAKNGLRSA-N	0	0	196.250	0.377	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@H](CO)C1	1328337016	1224438258	/nfs/dbraw/zinc/43/82/58/1224438258.db2.gz	IOCSWDSNZZCCHL-IUCAKERBSA-N	0	0	196.250	0.377	10	30		ACEERN
C[C@H](CC#N)C(=O)N1CC[C@@H](CO)C1	1328337018	1224438404	/nfs/dbraw/zinc/43/84/04/1224438404.db2.gz	IOCSWDSNZZCCHL-RKDXNWHRSA-N	0	0	196.250	0.377	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@@H](CO)C1	1328337014	1224439003	/nfs/dbraw/zinc/43/90/03/1224439003.db2.gz	IOCSWDSNZZCCHL-DTWKUNHWSA-N	0	0	196.250	0.377	10	30		ACEERN
N#CC1(CC(N)=O)CCOCC1	1328614990	1224440082	/nfs/dbraw/zinc/44/00/82/1224440082.db2.gz	JPLCKDJGPPYPJR-UHFFFAOYSA-N	0	0	168.196	0.182	10	30		ACEERN
N#CC1CN(C(=O)c2cccnn2)C1	1329016919	1224441308	/nfs/dbraw/zinc/44/13/08/1224441308.db2.gz	BZHOMZFXVXKTQH-UHFFFAOYSA-N	0	0	188.190	0.072	10	30		ACEERN
CC#CCOC(=O)COCC(F)F	1328901650	1224441389	/nfs/dbraw/zinc/44/13/89/1224441389.db2.gz	WHKFUILBDQGQET-UHFFFAOYSA-N	0	0	192.161	0.835	10	30		ACEERN
N#CCCCCC(=O)Nn1cnnc1	1329057093	1224442906	/nfs/dbraw/zinc/44/29/06/1224442906.db2.gz	ZTMBHWXTZCXOAA-UHFFFAOYSA-N	0	0	193.210	0.432	10	30		ACEERN
COCC#CC(=O)N1C[C@@H](C)[C@@H]1C	1329322065	1224445745	/nfs/dbraw/zinc/44/57/45/1224445745.db2.gz	QGQFSNPQWZNLPD-BDAKNGLRSA-N	0	0	181.235	0.503	10	30		ACEERN
Cc1ccoc1C(=O)N[C@H](C#N)CO	1329325002	1224445817	/nfs/dbraw/zinc/44/58/17/1224445817.db2.gz	GNAJEHBVTIWMOK-SSDOTTSWSA-N	0	0	194.190	0.202	10	30		ACEERN
COCC#CC(=O)N1C[C@@H](C)[C@H]1C	1329322068	1224445988	/nfs/dbraw/zinc/44/59/88/1224445988.db2.gz	QGQFSNPQWZNLPD-RKDXNWHRSA-N	0	0	181.235	0.503	10	30		ACEERN
COCC#CC(=O)N1C[C@H](C)[C@H]1C	1329322066	1224446092	/nfs/dbraw/zinc/44/60/92/1224446092.db2.gz	QGQFSNPQWZNLPD-DTWKUNHWSA-N	0	0	181.235	0.503	10	30		ACEERN
Cc1ccoc1C(=O)N[C@@H](C#N)CO	1329325003	1224446287	/nfs/dbraw/zinc/44/62/87/1224446287.db2.gz	GNAJEHBVTIWMOK-ZETCQYMHSA-N	0	0	194.190	0.202	10	30		ACEERN
COCC#CC(=O)N1C[C@H](C)[C@@H]1C	1329322067	1224446373	/nfs/dbraw/zinc/44/63/73/1224446373.db2.gz	QGQFSNPQWZNLPD-IUCAKERBSA-N	0	0	181.235	0.503	10	30		ACEERN
COCC#CC(=O)N1CC=C(C)CC1	1330770534	1224447183	/nfs/dbraw/zinc/44/71/83/1224447183.db2.gz	DTOCYWOYNJYEGI-UHFFFAOYSA-N	0	0	193.246	0.815	10	30		ACEERN
C[C@H](CC#N)C(=O)NC1CCOCC1	1330793719	1224447931	/nfs/dbraw/zinc/44/79/31/1224447931.db2.gz	NAPQUWXFSADHMG-MRVPVSSYSA-N	0	0	196.250	0.831	10	30		ACEERN
C[C@@H](CC#N)C(=O)NC1CCOCC1	1330793728	1224448183	/nfs/dbraw/zinc/44/81/83/1224448183.db2.gz	NAPQUWXFSADHMG-QMMMGPOBSA-N	0	0	196.250	0.831	10	30		ACEERN
COCC#CC(=O)N1CC(C)(F)C1	1330806743	1224448351	/nfs/dbraw/zinc/44/83/51/1224448351.db2.gz	RTXUXKHNVJNCNS-UHFFFAOYSA-N	0	0	185.198	0.207	10	30		ACEERN
COCC#CC(=O)N(C)CCC#N	1330790705	1224448814	/nfs/dbraw/zinc/44/88/14/1224448814.db2.gz	APPCACKSXXUIEI-UHFFFAOYSA-N	0	0	180.207	0.008	10	30		ACEERN
C=C(Cl)CN1C[C@@H]2C[C@]2(O)C1	1331187428	1224450175	/nfs/dbraw/zinc/45/01/75/1224450175.db2.gz	BMSJMFZTHFQMPZ-YUMQZZPRSA-N	0	0	173.643	0.806	10	30		ACEERN
COCC#CC(=O)NCC1CSC1	1331204917	1224450484	/nfs/dbraw/zinc/45/04/84/1224450484.db2.gz	XTAZOZHOEBSQBW-UHFFFAOYSA-N	0	0	199.275	0.115	10	30		ACEERN
C=C(Cl)CN1C[C@H]2C[C@@]2(O)C1	1331187411	1224450639	/nfs/dbraw/zinc/45/06/39/1224450639.db2.gz	BMSJMFZTHFQMPZ-HTQZYQBOSA-N	0	0	173.643	0.806	10	30		ACEERN
C=C(CO)C(=O)Nc1c(C)cnn1C	1331230119	1224451499	/nfs/dbraw/zinc/45/14/99/1224451499.db2.gz	NYPWMMYEJHDLBF-UHFFFAOYSA-N	0	0	195.222	0.216	10	30		ACEERN
Cc1cnn(C)c1NC(=O)[C@H](C)C#N	1334468646	1224459103	/nfs/dbraw/zinc/45/91/03/1224459103.db2.gz	BEVBRYZYUVTWJR-ZCFIWIBFSA-N	0	0	192.222	0.827	10	30		ACEERN
C=CC[C@H](C)OC(=O)CC(=O)NC	1333379962	1224456690	/nfs/dbraw/zinc/45/66/90/1224456690.db2.gz	UYEINLIHCNYIQI-ZETCQYMHSA-N	0	0	185.223	0.630	10	30		ACEERN
COCC1CN(C(=O)[C@@H](C)CC#N)C1	1333383980	1224456757	/nfs/dbraw/zinc/45/67/57/1224456757.db2.gz	QTASEOFUBZXWHP-QMMMGPOBSA-N	0	0	196.250	0.641	10	30		ACEERN
C=CC[C@@H](C)OC(=O)CC(=O)NC	1333379961	1224456956	/nfs/dbraw/zinc/45/69/56/1224456956.db2.gz	UYEINLIHCNYIQI-SSDOTTSWSA-N	0	0	185.223	0.630	10	30		ACEERN
COCC1CN(C(=O)[C@H](C)CC#N)C1	1333383976	1224457400	/nfs/dbraw/zinc/45/74/00/1224457400.db2.gz	QTASEOFUBZXWHP-MRVPVSSYSA-N	0	0	196.250	0.641	10	30		ACEERN
C[C@@H](CC#N)C(=O)NCCCCO	1334388592	1224458236	/nfs/dbraw/zinc/45/82/36/1224458236.db2.gz	VZZKKQPYOBTHAT-QMMMGPOBSA-N	0	0	184.239	0.425	10	30		ACEERN
C[C@H](CC#N)C(=O)NCCCCO	1334388589	1224458410	/nfs/dbraw/zinc/45/84/10/1224458410.db2.gz	VZZKKQPYOBTHAT-MRVPVSSYSA-N	0	0	184.239	0.425	10	30		ACEERN
N#CC1(CC(=O)NC/C=C/CO)CC1	1334529527	1224459124	/nfs/dbraw/zinc/45/91/24/1224459124.db2.gz	VJGKZORIJJXDMO-OWOJBTEDSA-N	0	0	194.234	0.345	10	30		ACEERN
Cc1cnn(C)c1NC(=O)[C@@H](C)C#N	1334468645	1224459384	/nfs/dbraw/zinc/45/93/84/1224459384.db2.gz	BEVBRYZYUVTWJR-LURJTMIESA-N	0	0	192.222	0.827	10	30		ACEERN
C=C1CN(C(=O)c2n[nH]nc2C)C1	1334705322	1224459608	/nfs/dbraw/zinc/45/96/08/1224459608.db2.gz	HOBQVPIMUXWOBD-UHFFFAOYSA-N	0	0	178.195	0.125	10	30		ACEERN
COCC#CC(=O)NC1CC(C)(C)C1	1334578113	1224460041	/nfs/dbraw/zinc/46/00/41/1224460041.db2.gz	MBEHJSNHTKJFBR-UHFFFAOYSA-N	0	0	195.262	0.941	10	30		ACEERN
N#CC1(CC(=O)NC/C=C\CO)CC1	1334529528	1224460125	/nfs/dbraw/zinc/46/01/25/1224460125.db2.gz	VJGKZORIJJXDMO-UPHRSURJSA-N	0	0	194.234	0.345	10	30		ACEERN
C=C1CN(C(=O)c2nc(C)nn2C)C1	1334723526	1224460914	/nfs/dbraw/zinc/46/09/14/1224460914.db2.gz	GTDZQFFIKGPMHX-UHFFFAOYSA-N	0	0	192.222	0.136	10	30		ACEERN
C#C[C@H](C)N(C)c1nncs1	1347797885	1224468147	/nfs/dbraw/zinc/46/81/47/1224468147.db2.gz	QTXBMNYSJOSKER-LURJTMIESA-N	0	0	167.237	0.996	10	30		ACEERN
N#CCCCCC(=O)NCCC(N)=O	1346457057	1224466861	/nfs/dbraw/zinc/46/68/61/1224466861.db2.gz	FIGHHLWGKUARFO-UHFFFAOYSA-N	0	0	197.238	0.062	10	30		ACEERN
C#C[C@@H](C)N(C)c1nncs1	1347797889	1224467866	/nfs/dbraw/zinc/46/78/66/1224467866.db2.gz	QTXBMNYSJOSKER-ZCFIWIBFSA-N	0	0	167.237	0.996	10	30		ACEERN
C=C(CC)C(=O)N1CN(C)C(=O)[C@H]1C	1348758117	1224468704	/nfs/dbraw/zinc/46/87/04/1224468704.db2.gz	NASUDLQVHNVREK-MRVPVSSYSA-N	0	0	196.250	0.599	10	30		ACEERN
N#Cc1cncc(N2CC(F)(F)C2)n1	1348766152	1224468840	/nfs/dbraw/zinc/46/88/40/1224468840.db2.gz	DSJWZPPNCFRYGB-UHFFFAOYSA-N	0	0	196.160	0.804	10	30		ACEERN
N#Cc1cc(N2CC(F)(F)C2)ncn1	1348766078	1224469049	/nfs/dbraw/zinc/46/90/49/1224469049.db2.gz	BNNIHUJFIZZHGA-UHFFFAOYSA-N	0	0	196.160	0.804	10	30		ACEERN
C=C(CC)C(=O)N1CN(C)C(=O)[C@@H]1C	1348758118	1224469103	/nfs/dbraw/zinc/46/91/03/1224469103.db2.gz	NASUDLQVHNVREK-QMMMGPOBSA-N	0	0	196.250	0.599	10	30		ACEERN
Cc1nnc(CCN(C)CCC#N)o1	1351145353	1224470975	/nfs/dbraw/zinc/47/09/75/1224470975.db2.gz	YHHOEEUBHBPCIG-UHFFFAOYSA-N	0	0	194.238	0.766	10	30		ACEERN
O=C(C#CC1CC1)N[C@H]1CCOC1	1351105737	1224470987	/nfs/dbraw/zinc/47/09/87/1224470987.db2.gz	DKIOVAAGDPIHHX-VIFPVBQESA-N	0	0	179.219	0.305	10	30		ACEERN
C=C[C@@](C)(O)C(=O)Nc1ccccn1	1440866441	1224472612	/nfs/dbraw/zinc/47/26/12/1224472612.db2.gz	ICWMRRVWAONYFV-SNVBAGLBSA-N	0	0	192.218	0.957	10	30		ACEERN
C=C[C@](C)(O)C(=O)Nc1ccccn1	1440866438	1224472463	/nfs/dbraw/zinc/47/24/63/1224472463.db2.gz	ICWMRRVWAONYFV-JTQLQIEISA-N	0	0	192.218	0.957	10	30		ACEERN
C=CCNC(=O)c1n[nH]cc1F	1440565961	1224472475	/nfs/dbraw/zinc/47/24/75/1224472475.db2.gz	JUHYWTRKXWEUQZ-UHFFFAOYSA-N	0	0	169.159	0.465	10	30		ACEERN
O=C1CCN(C(=O)C#CC2CC2)CC1	1440924289	1224472690	/nfs/dbraw/zinc/47/26/90/1224472690.db2.gz	FXXWLGMHMPJSEE-UHFFFAOYSA-N	0	0	191.230	0.591	10	30		ACEERN
C=C(C)CN(CC)C(=O)C1(O)COC1	1440755984	1224473226	/nfs/dbraw/zinc/47/32/26/1224473226.db2.gz	JYHBGUKCMZNWII-UHFFFAOYSA-N	0	0	199.250	0.172	10	30		ACEERN
O=C(C#CC1CC1)N1CCOCC1	1440480928	1224473307	/nfs/dbraw/zinc/47/33/07/1224473307.db2.gz	SQUVOEFZAPPLNW-UHFFFAOYSA-N	0	0	179.219	0.259	10	30		ACEERN
C=CCNC(=O)c1cc(C=O)cn1C	1440566914	1224473425	/nfs/dbraw/zinc/47/34/25/1224473425.db2.gz	OGIZYTPXBUJMHN-UHFFFAOYSA-N	0	0	192.218	0.753	10	30		ACEERN
C=CCNC(=O)c1c(C)cnn1C	1440564338	1224473482	/nfs/dbraw/zinc/47/34/82/1224473482.db2.gz	FFLSVESUTUUVTL-UHFFFAOYSA-N	0	0	179.223	0.644	10	30		ACEERN
O=C(C#CC1CC1)NC1=NCCS1	1440967054	1224473969	/nfs/dbraw/zinc/47/39/69/1224473969.db2.gz	KTUALGVHTYWQHM-UHFFFAOYSA-N	0	0	194.259	0.619	10	30		ACEERN
N#CCCCNC(=O)[C@@H]1C[C@@H]1C#N	1458876766	1224474342	/nfs/dbraw/zinc/47/43/42/1224474342.db2.gz	JXYIKCLDMVQFEE-HTQZYQBOSA-N	0	0	177.207	0.566	10	30		ACEERN
Cc1nccn1Cc1ncc(C#N)cn1	1459000788	1224474808	/nfs/dbraw/zinc/47/48/08/1224474808.db2.gz	YGOOYXSNGNJSDX-UHFFFAOYSA-N	0	0	199.217	0.902	10	30		ACEERN
C[C@@H](C#N)NC(=O)c1coc(C#N)c1	1458976483	1224475070	/nfs/dbraw/zinc/47/50/70/1224475070.db2.gz	ZGGPKTAXMVNNBM-LURJTMIESA-N	0	0	189.174	0.793	10	30		ACEERN
C[C@@H](C#N)NC(=O)CSC1CC1	1458972531	1224475290	/nfs/dbraw/zinc/47/52/90/1224475290.db2.gz	IYKGFIQADZWSOD-LURJTMIESA-N	0	0	184.264	0.910	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H](C)C#N	1458973560	1224475459	/nfs/dbraw/zinc/47/54/59/1224475459.db2.gz	ONURXTRIWVJQDJ-YIZRAAEISA-N	0	0	194.234	0.606	10	30		ACEERN
C=C(C)Cn1cncc(F)c1=O	1459092963	1224475783	/nfs/dbraw/zinc/47/57/83/1224475783.db2.gz	WGNBGOKRTNHAOC-UHFFFAOYSA-N	0	0	168.171	0.959	10	30		ACEERN
C=C(CO)C(=O)N[C@@]1(C)CCO[C@H]1C	1466800851	1224476669	/nfs/dbraw/zinc/47/66/69/1224476669.db2.gz	KNSBTOSRQOWQRL-WPRPVWTQSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)N[C@]1(C)CCO[C@@H]1C	1466800848	1224476700	/nfs/dbraw/zinc/47/67/00/1224476700.db2.gz	KNSBTOSRQOWQRL-PSASIEDQSA-N	0	0	199.250	0.219	10	30		ACEERN
C#CCN(C)C(=O)[C@@H]1C[C@@H]1C#N	1466831458	1224476730	/nfs/dbraw/zinc/47/67/30/1224476730.db2.gz	FTPKZXJVMYYMNK-HTQZYQBOSA-N	0	0	162.192	0.238	10	30		ACEERN
C=CCONC(=O)Nc1ncn(C)n1	1466722952	1224476797	/nfs/dbraw/zinc/47/67/97/1224476797.db2.gz	OVUQWWBXPNCXNY-UHFFFAOYSA-N	0	0	197.198	0.054	10	30		ACEERN
CCC(=O)C1(C(=O)N[C@@H](C)C#N)CC1	1466889189	1224476847	/nfs/dbraw/zinc/47/68/47/1224476847.db2.gz	VFJDLKJESMPSES-ZETCQYMHSA-N	0	0	194.234	0.774	10	30		ACEERN
C#CCN(C)C(=O)Nc1ncccn1	1466998242	1224476858	/nfs/dbraw/zinc/47/68/58/1224476858.db2.gz	JPIMHXJWXNAHLB-UHFFFAOYSA-N	0	0	190.206	0.574	10	30		ACEERN
C#CCN(C)C(=O)c1c(C)cnn1C	1466831554	1224476866	/nfs/dbraw/zinc/47/68/66/1224476866.db2.gz	IWZLZWCDYNSVOM-UHFFFAOYSA-N	0	0	191.234	0.434	10	30		ACEERN
C=C(CO)C(=O)N[C@@]1(C)CCO[C@@H]1C	1466800849	1224476882	/nfs/dbraw/zinc/47/68/82/1224476882.db2.gz	KNSBTOSRQOWQRL-SCZZXKLOSA-N	0	0	199.250	0.219	10	30		ACEERN
N#CCCCNC(=O)C#CC1CC1	1466828205	1224476916	/nfs/dbraw/zinc/47/69/16/1224476916.db2.gz	VDQVVOJFVGQMOS-UHFFFAOYSA-N	0	0	176.219	0.820	10	30		ACEERN
C#CCN(C)C(=O)CC1(O)CCC1	1466831744	1224476921	/nfs/dbraw/zinc/47/69/21/1224476921.db2.gz	PQKMUYUCQZAOJC-UHFFFAOYSA-N	0	0	181.235	0.383	10	30		ACEERN
C=C(CO)C(=O)N[C@]1(C)CCO[C@H]1C	1466800850	1224476924	/nfs/dbraw/zinc/47/69/24/1224476924.db2.gz	KNSBTOSRQOWQRL-WCBMZHEXSA-N	0	0	199.250	0.219	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)[C@@H](C)OC	1466901742	1224476937	/nfs/dbraw/zinc/47/69/37/1224476937.db2.gz	KHLQAYRJQJFBBM-JGVFFNPUSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C(CO)C(=O)N[C@@H](C)[C@H](C)OC	1466901746	1224476949	/nfs/dbraw/zinc/47/69/49/1224476949.db2.gz	KHLQAYRJQJFBBM-YUMQZZPRSA-N	0	0	187.239	0.075	10	30		ACEERN
C=C(CO)C(=O)N(CC)CC(F)F	1466756986	1224477065	/nfs/dbraw/zinc/47/70/65/1224477065.db2.gz	YACRJXWYIWTTGN-UHFFFAOYSA-N	0	0	193.193	0.649	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)C#CC	1468145534	1224477486	/nfs/dbraw/zinc/47/74/86/1224477486.db2.gz	PGCLOAWKCYEEHZ-BDAKNGLRSA-N	0	0	179.219	0.469	10	30		ACEERN
C=CCONC(=O)C1CCOCC1	1468104115	1224477639	/nfs/dbraw/zinc/47/76/39/1224477639.db2.gz	KWFFMOHNMYZLPD-UHFFFAOYSA-N	0	0	185.223	0.647	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](F)C1	1468222275	1224477836	/nfs/dbraw/zinc/47/78/36/1224477836.db2.gz	VVHKSPUXLJPLHO-ZETCQYMHSA-N	0	0	173.187	0.105	10	30		ACEERN
C=CCCC(=O)N1CC[C@H](O)[C@@H]1C	1468097131	1224477907	/nfs/dbraw/zinc/47/79/07/1224477907.db2.gz	GGNRVCCVCRSYPR-IUCAKERBSA-N	0	0	183.251	0.934	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](F)C1	1468272037	1224477985	/nfs/dbraw/zinc/47/79/85/1224477985.db2.gz	VVHKSPUXLJPLHO-SSDOTTSWSA-N	0	0	173.187	0.105	10	30		ACEERN
C=CCONC(=O)Cc1cccnc1	1468107749	1224478024	/nfs/dbraw/zinc/47/80/24/1224478024.db2.gz	YMCAPBOQEDISDE-UHFFFAOYSA-N	0	0	192.218	0.858	10	30		ACEERN
C=CCONC(=O)c1ccccn1	1468106743	1224478136	/nfs/dbraw/zinc/47/81/36/1224478136.db2.gz	ALRHWGIYLZQZDD-UHFFFAOYSA-N	0	0	178.191	0.929	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H]1CCC[C@H]1O	1468802921	1224478643	/nfs/dbraw/zinc/47/86/43/1224478643.db2.gz	SBVURVPWDVYCOL-FNCVBFRFSA-N	0	0	194.234	0.176	10	30		ACEERN
O=C(C#CC1CC1)N[C@@H]1CCC[C@H]1O	1468796872	1224478685	/nfs/dbraw/zinc/47/86/85/1224478685.db2.gz	ZQQIBJFKADWYSH-NXEZZACHSA-N	0	0	193.246	0.429	10	30		ACEERN
C[C@@H](CF)NC(=O)C#CC1CC1	1468517825	1224478771	/nfs/dbraw/zinc/47/87/71/1224478771.db2.gz	QTWSQMXGMFZBJV-ZETCQYMHSA-N	0	0	169.199	0.874	10	30		ACEERN
CC#CC(=O)NCc1cnc(C)o1	1468882254	1224479162	/nfs/dbraw/zinc/47/91/62/1224479162.db2.gz	OTNMWYXZAHJTOX-UHFFFAOYSA-N	0	0	178.191	0.623	10	30		ACEERN
C=C(CC)CNC(=O)CCCC(N)=O	1469002002	1224479223	/nfs/dbraw/zinc/47/92/23/1224479223.db2.gz	BGQLNXLNHNNKGH-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
C=C1CN(C(=O)NCC(C)(C)OC)C1	1469002460	1224479275	/nfs/dbraw/zinc/47/92/75/1224479275.db2.gz	GLBPXDAIXGISNG-UHFFFAOYSA-N	0	0	198.266	0.993	10	30		ACEERN
N#Cc1ccnc(C(=O)N2CC=CC2)c1	1468754140	1224479292	/nfs/dbraw/zinc/47/92/92/1224479292.db2.gz	QQSYPBMYRSUHOZ-UHFFFAOYSA-N	0	0	199.213	0.965	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1CCO[C@H]1CC	1468900886	1224479315	/nfs/dbraw/zinc/47/93/15/1224479315.db2.gz	MULBUXQTNBKENY-BDAKNGLRSA-N	0	0	199.250	0.219	10	30		ACEERN
CCN(C(=O)[C@@H]1C[C@@H]1C#N)[C@@H](C)CO	1468566603	1224479378	/nfs/dbraw/zinc/47/93/78/1224479378.db2.gz	SWMFCZRAYGLXGR-DJLDLDEBSA-N	0	0	196.250	0.375	10	30		ACEERN
C=C(C)[C@H](CO)Sc1ncnn1C	1473015393	1224480086	/nfs/dbraw/zinc/48/00/86/1224480086.db2.gz	ZHRYZRZCLHZXAA-ZETCQYMHSA-N	0	0	199.279	0.844	10	30		ACEERN
C=C(C)[C@@H](CO)Sc1ncnn1C	1473015392	1224480360	/nfs/dbraw/zinc/48/03/60/1224480360.db2.gz	ZHRYZRZCLHZXAA-SSDOTTSWSA-N	0	0	199.279	0.844	10	30		ACEERN
CON(C)C(=O)CSCCC#N	1473042319	1224481196	/nfs/dbraw/zinc/48/11/96/1224481196.db2.gz	XXZGDCZWPZREGO-UHFFFAOYSA-N	0	0	188.252	0.653	10	30		ACEERN
C#CCCn1cncc(F)c1=O	1473033044	1224481351	/nfs/dbraw/zinc/48/13/51/1224481351.db2.gz	OWNBRNMJUUZTJN-UHFFFAOYSA-N	0	0	166.155	0.406	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1cncc(C)c1	1545176513	1224483648	/nfs/dbraw/zinc/48/36/48/1224483648.db2.gz	LMQOOSFIARAOBB-VIFPVBQESA-N	0	0	192.218	0.875	10	30		ACEERN
C#CCSc1nnc2[nH]cnn12	1473092449	1224481975	/nfs/dbraw/zinc/48/19/75/1224481975.db2.gz	OJYBMTSGEHRHRZ-UHFFFAOYSA-N	0	0	179.208	0.178	10	30		ACEERN
C#CCNC(=O)Cn1cnc(CC)c1	1473087302	1224482054	/nfs/dbraw/zinc/48/20/54/1224482054.db2.gz	UPUWGFKAQNYJAS-UHFFFAOYSA-N	0	0	191.234	0.195	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NCCF	1538710319	1224482803	/nfs/dbraw/zinc/48/28/03/1224482803.db2.gz	KAYKJWOCUWNJPX-PHDIDXHHSA-N	0	0	156.160	0.232	10	30		ACEERN
CCC[C@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1544648660	1224483131	/nfs/dbraw/zinc/48/31/31/1224483131.db2.gz	KGLWEKLMSRWSSR-IWSPIJDZSA-N	0	0	191.234	0.955	10	30		ACEERN
CN(CC#N)C(=O)c1coc(C#N)c1	1544616542	1224483182	/nfs/dbraw/zinc/48/31/82/1224483182.db2.gz	PMCVEEAVJORDQU-UHFFFAOYSA-N	0	0	189.174	0.747	10	30		ACEERN
C=C(CO)C(=O)Nc1nnc(C)s1	1544982073	1224483200	/nfs/dbraw/zinc/48/32/00/1224483200.db2.gz	FGZWGDNLHVXZNP-UHFFFAOYSA-N	0	0	199.235	0.334	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1cncc(C)c1	1545176512	1224483411	/nfs/dbraw/zinc/48/34/11/1224483411.db2.gz	LMQOOSFIARAOBB-SECBINFHSA-N	0	0	192.218	0.875	10	30		ACEERN
CN(CC#N)C(=O)[C@@H](O)C1CCC1	1544615097	1224483467	/nfs/dbraw/zinc/48/34/67/1224483467.db2.gz	GOOAHLHHDWSKNC-QMMMGPOBSA-N	0	0	182.223	0.129	10	30		ACEERN
CCC[C@@H](C#N)NC(=O)[C@@H]1C[C@@H]1C#N	1544648659	1224483486	/nfs/dbraw/zinc/48/34/86/1224483486.db2.gz	KGLWEKLMSRWSSR-HRDYMLBCSA-N	0	0	191.234	0.955	10	30		ACEERN
C=C(CO)C(=O)Nc1ccc(F)cn1	1544728083	1224483570	/nfs/dbraw/zinc/48/35/70/1224483570.db2.gz	IQWVHCMRCTUNGR-UHFFFAOYSA-N	0	0	196.181	0.708	10	30		ACEERN
CN(CC#N)C(=O)[C@H](O)C1CCC1	1544615069	1224483691	/nfs/dbraw/zinc/48/36/91/1224483691.db2.gz	GOOAHLHHDWSKNC-MRVPVSSYSA-N	0	0	182.223	0.129	10	30		ACEERN
CON=CC(=O)NCc1ncc(C)o1	1544589591	1224483823	/nfs/dbraw/zinc/48/38/23/1224483823.db2.gz	JTCJFIJNTWGLNO-UHFFFAOYSA-N	0	0	197.194	0.231	10	30		ACEERN
C=CCONC(=O)C1CCC(O)CC1	1556633865	1224484102	/nfs/dbraw/zinc/48/41/02/1224484102.db2.gz	XHSBDGCBEJPSAW-UHFFFAOYSA-N	0	0	199.250	0.771	10	30		ACEERN
C=C(CO)C(=O)NOC1CCC1	1556660659	1224484117	/nfs/dbraw/zinc/48/41/17/1224484117.db2.gz	WIZOZEBHEDKGAU-UHFFFAOYSA-N	0	0	171.196	0.135	10	30		ACEERN
C=CCONC(=O)c1cnsn1	1556633344	1224484316	/nfs/dbraw/zinc/48/43/16/1224484316.db2.gz	ATRQHERBPPRGDA-UHFFFAOYSA-N	0	0	185.208	0.386	10	30		ACEERN
C[C@@H](CC#N)C(=O)N1CC[C@H](O)[C@@H]1C	1556631812	1224484357	/nfs/dbraw/zinc/48/43/57/1224484357.db2.gz	XXXLJDYQSZPGCS-CIUDSAMLSA-N	0	0	196.250	0.518	10	30		ACEERN
C=CCONC(=O)c1nccn1CC	1556633866	1224484394	/nfs/dbraw/zinc/48/43/94/1224484394.db2.gz	XIWBVIFACIHSMV-UHFFFAOYSA-N	0	0	195.222	0.750	10	30		ACEERN
C=CCONC(=O)c1ccc[nH]1	1556633240	1224484567	/nfs/dbraw/zinc/48/45/67/1224484567.db2.gz	WQHVMXHNWWFLAZ-UHFFFAOYSA-N	0	0	166.180	0.862	10	30		ACEERN
C[C@H]1[C@@H](O)CCN1C(=O)[C@H](C)CC#N	1556631813	1224484601	/nfs/dbraw/zinc/48/46/01/1224484601.db2.gz	XXXLJDYQSZPGCS-VGMNWLOBSA-N	0	0	196.250	0.518	10	30		ACEERN
C=CCONC(=O)c1cc(=O)cc[nH]1	1556633565	1224484673	/nfs/dbraw/zinc/48/46/73/1224484673.db2.gz	KRNBCCNHGTTYHD-UHFFFAOYSA-N	0	0	194.190	0.222	10	30		ACEERN
C=CCONC(=O)Cc1cnn(C)c1	1556633488	1224484801	/nfs/dbraw/zinc/48/48/01/1224484801.db2.gz	HWIYMBPQKZINLR-UHFFFAOYSA-N	0	0	195.222	0.196	10	30		ACEERN
C=CCONC(=O)c1ccnc(C)n1	1556633657	1224484861	/nfs/dbraw/zinc/48/48/61/1224484861.db2.gz	ONRMQEWLIOIMGJ-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](CO)[C@H]1C	1556992967	1224485333	/nfs/dbraw/zinc/48/53/33/1224485333.db2.gz	RKDYEJLIGSBGHS-ZJUUUORDSA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)NCc1cc(=O)cc[nH]1	1556932487	1224485539	/nfs/dbraw/zinc/48/55/39/1224485539.db2.gz	MCQCEHYPQBWWFN-UHFFFAOYSA-N	0	0	190.202	0.014	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](CO)[C@H]1C	1556992964	1224485624	/nfs/dbraw/zinc/48/56/24/1224485624.db2.gz	RKDYEJLIGSBGHS-NXEZZACHSA-N	0	0	195.262	0.629	10	30		ACEERN
CC(C)ONC(=O)c1ccc(C#N)[nH]1	1556786888	1224485627	/nfs/dbraw/zinc/48/56/27/1224485627.db2.gz	BMLCQEAEAJMKSD-UHFFFAOYSA-N	0	0	193.206	0.956	10	30		ACEERN
CC#CC(=O)NC(C)(C)C(=O)NCC	1556934920	1224485633	/nfs/dbraw/zinc/48/56/33/1224485633.db2.gz	DSMKTFLIZIGEQN-UHFFFAOYSA-N	0	0	196.250	0.041	10	30		ACEERN
N#CC1CN(C(=O)CCCCCO)C1	1556803559	1224485685	/nfs/dbraw/zinc/48/56/85/1224485685.db2.gz	FFUOLHNBWXFLJQ-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
O=C(C#CC1CC1)N[C@@H]1CCCOC1	1556896590	1224485757	/nfs/dbraw/zinc/48/57/57/1224485757.db2.gz	LJDCJIYIVVYOFW-SNVBAGLBSA-N	0	0	193.246	0.695	10	30		ACEERN
CC#CC(=O)N1CCC[C@H](CO)[C@@H]1C	1556992966	1224485846	/nfs/dbraw/zinc/48/58/46/1224485846.db2.gz	RKDYEJLIGSBGHS-VHSXEESVSA-N	0	0	195.262	0.629	10	30		ACEERN
CC#CC(=O)N[C@@H]1CCO[C@H]1CC	1556980626	1224485895	/nfs/dbraw/zinc/48/58/95/1224485895.db2.gz	KLOWFGGWDXADCX-BDAKNGLRSA-N	0	0	181.235	0.693	10	30		ACEERN
C=C(CC)CNC(=O)CCNC(N)=O	1557022716	1224485831	/nfs/dbraw/zinc/48/58/31/1224485831.db2.gz	WHAFJWNQIMGGLE-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
CC#CC(=O)N1CCC[C@@H](CO)[C@@H]1C	1556992965	1224485993	/nfs/dbraw/zinc/48/59/93/1224485993.db2.gz	RKDYEJLIGSBGHS-UWVGGRQHSA-N	0	0	195.262	0.629	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@H]1[C@@H]1CCCO1	1557270809	1224486511	/nfs/dbraw/zinc/48/65/11/1224486511.db2.gz	LHAIRTIKCHVRQI-HLTSFMKQSA-N	0	0	194.234	0.584	10	30		ACEERN
N#CCC(=O)N[C@@H]1C[C@H]1[C@H]1CCCO1	1557270810	1224486540	/nfs/dbraw/zinc/48/65/40/1224486540.db2.gz	LHAIRTIKCHVRQI-IWSPIJDZSA-N	0	0	194.234	0.584	10	30		ACEERN
C[C@@H](C#N)C(=O)N1C[C@H](O)CC[C@H]1C	1557369923	1224486587	/nfs/dbraw/zinc/48/65/87/1224486587.db2.gz	VRLLJUQBCHSGJF-DJLDLDEBSA-N	0	0	196.250	0.518	10	30		ACEERN
CC#CCSc1ncnc(N)n1	1559478602	1224487069	/nfs/dbraw/zinc/48/70/69/1224487069.db2.gz	WTPNOSONPDQZHN-UHFFFAOYSA-N	0	0	180.236	0.569	10	30		ACEERN
C=CCC[N@H+]1C[C@H](F)C[C@@H]1CO	388405023	538431692	/nfs/dbraw/zinc/43/16/92/538431692.db2.gz	RRKHDNMNKRZWPN-RKDXNWHRSA-N	0	0	173.231	0.967	10	30		ACEERN
N#CCn1c2c(cc(C#N)c1=O)CCC2	1559471719	1224487210	/nfs/dbraw/zinc/48/72/10/1224487210.db2.gz	BQTBQEHPFZCZMQ-UHFFFAOYSA-N	0	0	199.213	0.732	10	30		ACEERN
C[C@@H]1COCCN1CCN(C)CC#N	1559522588	1224487259	/nfs/dbraw/zinc/48/72/59/1224487259.db2.gz	OLKICIYTWRPRRS-SNVBAGLBSA-N	0	0	197.282	0.162	10	30		ACEERN
C[C@H](C#N)CN(C)CC1=NOCC1	1559515999	1224487550	/nfs/dbraw/zinc/48/75/50/1224487550.db2.gz	AHRNREVIPUHEJI-MRVPVSSYSA-N	0	0	181.239	0.854	10	30		ACEERN
C[C@H]1COCCN1CCN(C)CC#N	1559522587	1224487557	/nfs/dbraw/zinc/48/75/57/1224487557.db2.gz	OLKICIYTWRPRRS-JTQLQIEISA-N	0	0	197.282	0.162	10	30		ACEERN
C[C@@H](C#N)CN(C)CC1=NOCC1	1559516000	1224487997	/nfs/dbraw/zinc/48/79/97/1224487997.db2.gz	AHRNREVIPUHEJI-QMMMGPOBSA-N	0	0	181.239	0.854	10	30		ACEERN
CC(=O)N1CC[C@@H]([C@H](C)NCC#N)C1	1569802067	1224489412	/nfs/dbraw/zinc/48/94/12/1224489412.db2.gz	NVHCSFRQWUODFE-WCBMZHEXSA-N	0	0	195.266	0.356	10	30		ACEERN
CC#CC(=O)N1C[C@H](F)[C@H](F)C1	1569407122	1224489479	/nfs/dbraw/zinc/48/94/79/1224489479.db2.gz	HKGWSIWFVTYNMA-KNVOCYPGSA-N	0	0	173.162	0.528	10	30		ACEERN
CC(=O)N1CC[C@H]([C@@H](C)NCC#N)C1	1569802066	1224489518	/nfs/dbraw/zinc/48/95/18/1224489518.db2.gz	NVHCSFRQWUODFE-SCZZXKLOSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(=O)N1CCC[C@H]1CNCC#N	1569525791	1224489587	/nfs/dbraw/zinc/48/95/87/1224489587.db2.gz	AVMQFNXLSMHRIX-VIFPVBQESA-N	0	0	181.239	0.110	10	30		ACEERN
CC(C)ONC(=O)c1cc(C#N)c[nH]1	1569693325	1224489606	/nfs/dbraw/zinc/48/96/06/1224489606.db2.gz	MWAWFAXIMCSVOO-UHFFFAOYSA-N	0	0	193.206	0.956	10	30		ACEERN
CC(=O)N1CC[C@@H]([C@@H](C)NCC#N)C1	1569802065	1224489642	/nfs/dbraw/zinc/48/96/42/1224489642.db2.gz	NVHCSFRQWUODFE-PSASIEDQSA-N	0	0	195.266	0.356	10	30		ACEERN
CC(=O)N1CC[C@H]([C@H](C)NCC#N)C1	1569802068	1224489730	/nfs/dbraw/zinc/48/97/30/1224489730.db2.gz	NVHCSFRQWUODFE-WPRPVWTQSA-N	0	0	195.266	0.356	10	30		ACEERN
CC#CC(=O)N[C@H](C)c1csnn1	1570415704	1224490316	/nfs/dbraw/zinc/49/03/16/1224490316.db2.gz	RSHMHQXCJUTGMU-ZCFIWIBFSA-N	0	0	195.247	0.739	10	30		ACEERN
CC#CC(=O)N[C@@H](C)c1csnn1	1570415703	1224490521	/nfs/dbraw/zinc/49/05/21/1224490521.db2.gz	RSHMHQXCJUTGMU-LURJTMIESA-N	0	0	195.247	0.739	10	30		ACEERN
CC(=O)NC1CC(CNCC#N)C1	1570553285	1224490810	/nfs/dbraw/zinc/49/08/10/1224490810.db2.gz	KFMGRWDLLCDXBV-UHFFFAOYSA-N	0	0	181.239	0.014	10	30		ACEERN
C=CCOCC(=O)NCC(=C)C	388455841	538432916	/nfs/dbraw/zinc/43/29/16/538432916.db2.gz	BUVPVSGTSAOXDK-UHFFFAOYSA-N	0	0	169.224	0.881	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@H](C)CC(N)=O	1586168504	1224496163	/nfs/dbraw/zinc/49/61/63/1224496163.db2.gz	BIUVIMWGLCUKPD-SSDOTTSWSA-N	0	0	196.250	0.026	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@H](COC)C1	1586578172	1224496175	/nfs/dbraw/zinc/49/61/75/1224496175.db2.gz	NNMAPTXWFZOVCX-VIFPVBQESA-N	0	0	199.250	0.030	10	30		ACEERN
C=CC[C@@H](C)NC(=O)C(=C)CO	1586200694	1224496195	/nfs/dbraw/zinc/49/61/95/1224496195.db2.gz	FWGJIHLELWCCMC-MRVPVSSYSA-N	0	0	169.224	0.616	10	30		ACEERN
C=C(CO)C(=O)N1CCOC[C@@H]1CC	1586246668	1224496223	/nfs/dbraw/zinc/49/62/23/1224496223.db2.gz	BOTHWYZDKJZPLX-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
CON=CC(=O)N1CCC1(C)C	1586600726	1224496242	/nfs/dbraw/zinc/49/62/42/1224496242.db2.gz	FNQWIICTQPTZDD-UHFFFAOYSA-N	0	0	170.212	0.630	10	30		ACEERN
CN(C(=O)[C@@H]1C[C@@H]1C#N)c1ccon1	1586333529	1224496255	/nfs/dbraw/zinc/49/62/55/1224496255.db2.gz	DQFZCSQVHCDHGU-RNFRBKRXSA-N	0	0	191.190	0.797	10	30		ACEERN
C=CC[C@H](C)NC(=O)C(=C)CO	1586200699	1224496278	/nfs/dbraw/zinc/49/62/78/1224496278.db2.gz	FWGJIHLELWCCMC-QMMMGPOBSA-N	0	0	169.224	0.616	10	30		ACEERN
C#CC(C)(C)NC(=O)C[C@@](C)(O)C=C	1586170145	1224496296	/nfs/dbraw/zinc/49/62/96/1224496296.db2.gz	SIFYUGYPXIQRJZ-NSHDSACASA-N	0	0	195.262	0.842	10	30		ACEERN
C=C(CO)C(=O)N1CC[C@@H](COC)C1	1586578171	1224496305	/nfs/dbraw/zinc/49/63/05/1224496305.db2.gz	NNMAPTXWFZOVCX-SECBINFHSA-N	0	0	199.250	0.030	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@@H]1CC	1586122599	1224496333	/nfs/dbraw/zinc/49/63/33/1224496333.db2.gz	WGSILVQBBYBYHS-VIFPVBQESA-N	0	0	183.251	0.936	10	30		ACEERN
C#CC(C)(C)NC(=O)C[C@](C)(O)C=C	1586170144	1224496461	/nfs/dbraw/zinc/49/64/61/1224496461.db2.gz	SIFYUGYPXIQRJZ-LLVKDONJSA-N	0	0	195.262	0.842	10	30		ACEERN
C=CC1CCN(C(=O)C(=C)CO)CC1	1586076823	1224496515	/nfs/dbraw/zinc/49/65/15/1224496515.db2.gz	MJISLQBSQIUMDB-UHFFFAOYSA-N	0	0	195.262	0.960	10	30		ACEERN
C=C(CO)C(=O)N1CCOC[C@H]1CC	1586246663	1224496543	/nfs/dbraw/zinc/49/65/43/1224496543.db2.gz	BOTHWYZDKJZPLX-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
C#CC(C)(C)NC(=O)[C@@H](C)CC(N)=O	1586168505	1224496561	/nfs/dbraw/zinc/49/65/61/1224496561.db2.gz	BIUVIMWGLCUKPD-ZETCQYMHSA-N	0	0	196.250	0.026	10	30		ACEERN
C=C(CO)C(=O)N1CCC[C@H]1CC	1586122598	1224496681	/nfs/dbraw/zinc/49/66/81/1224496681.db2.gz	WGSILVQBBYBYHS-SECBINFHSA-N	0	0	183.251	0.936	10	30		ACEERN
C#CC1(F)CN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1589647089	1224497359	/nfs/dbraw/zinc/49/73/59/1224497359.db2.gz	YJKOUNHMKYXAFH-HTQZYQBOSA-N	0	0	192.193	0.330	10	30		ACEERN
C[C@H](CO)NC(=O)C#CC(C)(C)C	1594755864	1224497605	/nfs/dbraw/zinc/49/76/05/1224497605.db2.gz	TXAYLAXCKHKVBQ-MRVPVSSYSA-N	0	0	183.251	0.533	10	30		ACEERN
C[C@H](C#N)C(=O)N1[C@H](C)CC[C@@H]1CO	1589101143	1224497779	/nfs/dbraw/zinc/49/77/79/1224497779.db2.gz	VOWQFQWRGQKVEX-IWSPIJDZSA-N	0	0	196.250	0.518	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H]1C[C@H](O)C1	1594228513	1224497815	/nfs/dbraw/zinc/49/78/15/1224497815.db2.gz	HNGLIEWLWREOKK-FNCVBFRFSA-N	0	0	194.234	0.033	10	30		ACEERN
N#CCNC(=O)/C=C\[C@@H]1CCOC1	1611113967	1224501005	/nfs/dbraw/zinc/50/10/05/1224501005.db2.gz	VIBJQZKFDMTABF-SLYZXXNYSA-N	0	0	180.207	0.219	10	30		ACEERN
C[C@H]1COC[C@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1610985723	1224499867	/nfs/dbraw/zinc/49/98/67/1224499867.db2.gz	PLGARTVHLFBLJG-JQCXWYLXSA-N	0	0	194.234	0.297	10	30		ACEERN
C=C/C=C\CC(=O)N(CC#N)CC#N	1611113466	1224499891	/nfs/dbraw/zinc/49/98/91/1224499891.db2.gz	AWNWCWMZFCPCIS-ARJAWSKDSA-N	0	0	189.218	0.994	10	30		ACEERN
C[C@H]1COC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1610985724	1224499966	/nfs/dbraw/zinc/49/99/66/1224499966.db2.gz	PLGARTVHLFBLJG-KDXUFGMBSA-N	0	0	194.234	0.297	10	30		ACEERN
C=C(C)CCC(=O)NN1CN=NC1=O	1611086113	1224499987	/nfs/dbraw/zinc/49/99/87/1224499987.db2.gz	XPKNXMSRSULROW-UHFFFAOYSA-N	0	0	196.210	0.410	10	30		ACEERN
Cc1cc(F)ncc1C(=O)NCC#N	1611113932	1224500024	/nfs/dbraw/zinc/50/00/24/1224500024.db2.gz	TZCODKCORJSYIF-UHFFFAOYSA-N	0	0	193.181	0.783	10	30		ACEERN
N#CCNC(=O)/C=C/[C@H]1CCOC1	1611113964	1224500033	/nfs/dbraw/zinc/50/00/33/1224500033.db2.gz	VIBJQZKFDMTABF-CMLYIYFCSA-N	0	0	180.207	0.219	10	30		ACEERN
Cc1nc(NC(=O)[C@@H]2C[C@@H]2C#N)n[nH]1	1610939554	1224500090	/nfs/dbraw/zinc/50/00/90/1224500090.db2.gz	HACVKOQFXZFGHP-PHDIDXHHSA-N	0	0	191.194	0.211	10	30		ACEERN
N#CCNC(=O)c1cccc(F)c1[O-]	1611113893	1224500194	/nfs/dbraw/zinc/50/01/94/1224500194.db2.gz	SEHTUGKAASGHNA-UHFFFAOYSA-N	0	0	194.165	0.785	10	30		ACEERN
N#CCNC(=O)/C=C\[C@H]1CCOC1	1611113966	1224500352	/nfs/dbraw/zinc/50/03/52/1224500352.db2.gz	VIBJQZKFDMTABF-JQSQLHRZSA-N	0	0	180.207	0.219	10	30		ACEERN
C#CC(=O)NCc1cc(OC)ccn1	1611081030	1224500461	/nfs/dbraw/zinc/50/04/61/1224500461.db2.gz	LENRZBSYZMWXOQ-UHFFFAOYSA-N	0	0	190.202	0.340	10	30		ACEERN
C[C@@H]1COC[C@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1610985722	1224500476	/nfs/dbraw/zinc/50/04/76/1224500476.db2.gz	PLGARTVHLFBLJG-FNCVBFRFSA-N	0	0	194.234	0.297	10	30		ACEERN
C=C/C=C/CC(=O)N(CC#N)CC#N	1611113467	1224500495	/nfs/dbraw/zinc/50/04/95/1224500495.db2.gz	AWNWCWMZFCPCIS-ONEGZZNKSA-N	0	0	189.218	0.994	10	30		ACEERN
CC1(C(=O)NCC#N)CCC(=O)CC1	1611113915	1224500649	/nfs/dbraw/zinc/50/06/49/1224500649.db2.gz	SSASPCIWGQKLJI-UHFFFAOYSA-N	0	0	194.234	0.776	10	30		ACEERN
N#CCNC(=O)/C=C/[C@@H]1CCOC1	1611113965	1224500706	/nfs/dbraw/zinc/50/07/06/1224500706.db2.gz	VIBJQZKFDMTABF-FHKCNRDCSA-N	0	0	180.207	0.219	10	30		ACEERN
C[C@@H]1COC[C@@H]1NC(=O)[C@@H]1C[C@@H]1C#N	1610985721	1224500790	/nfs/dbraw/zinc/50/07/90/1224500790.db2.gz	PLGARTVHLFBLJG-BGZDPUMWSA-N	0	0	194.234	0.297	10	30		ACEERN
N#Cc1nn(CCCO)cc1[N+](=O)[O-]	1614748128	1224501241	/nfs/dbraw/zinc/50/12/41/1224501241.db2.gz	BGXJVZZDOIOGQV-UHFFFAOYSA-N	0	0	196.166	0.045	10	30		ACEERN
CC#CCS(=O)(=O)c1cccnc1	1614985422	1224501246	/nfs/dbraw/zinc/50/12/46/1224501246.db2.gz	AIOAZXIFJSTPLC-UHFFFAOYSA-N	0	0	195.243	0.879	10	30		ACEERN
C=CCOCSc1ncnc(N)n1	1615063868	1224501830	/nfs/dbraw/zinc/50/18/30/1224501830.db2.gz	DHFSFIRWALADTL-UHFFFAOYSA-N	0	0	198.251	0.706	10	30		ACEERN
C#CCCn1ccc(C#N)cc1=O	1614712139	1224501906	/nfs/dbraw/zinc/50/19/06/1224501906.db2.gz	GSQXCTIQUYAQOF-UHFFFAOYSA-N	0	0	172.187	0.743	10	30		ACEERN
CC(=O)[C@](C)(O)CN(C)C[C@H](C)C#N	1615379407	1224502533	/nfs/dbraw/zinc/50/25/33/1224502533.db2.gz	SLMUOSQYZJUUBM-PSASIEDQSA-N	0	0	198.266	0.418	10	30		ACEERN
C=CC[C@H](CO)NC(=O)[C@@H]1C[C@@H]1C	388597450	538433941	/nfs/dbraw/zinc/43/39/41/538433941.db2.gz	DGRJHDJNAWNCCV-DJLDLDEBSA-N	0	0	183.251	0.696	10	30		ACEERN
N#CCC(=O)NCCCC1(O)CCC1	1626753221	1224502913	/nfs/dbraw/zinc/50/29/13/1224502913.db2.gz	LLUIYKTUVIBHJJ-UHFFFAOYSA-N	0	0	196.250	0.711	10	30		ACEERN
C=C(CO)C(=O)N1CCCO[C@@H](C)C1	1626691120	1224502922	/nfs/dbraw/zinc/50/29/22/1224502922.db2.gz	IJBXIVVKJFRDDM-VIFPVBQESA-N	0	0	199.250	0.172	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@H](C)O[C@H]1C	1626681787	1224502952	/nfs/dbraw/zinc/50/29/52/1224502952.db2.gz	MFQRQBDAUIPVFC-GUBZILKMSA-N	0	0	195.262	0.939	10	30		ACEERN
C=C(CO)C(=O)NCC1(C#N)CCC1	1626741097	1224502975	/nfs/dbraw/zinc/50/29/75/1224502975.db2.gz	CJCSOXIJMIXIPO-UHFFFAOYSA-N	0	0	194.234	0.345	10	30		ACEERN
C=C(CO)C(=O)N(C)CC(F)(F)F	1626693437	1224502995	/nfs/dbraw/zinc/50/29/95/1224502995.db2.gz	NZYRMBRPKZAVIB-UHFFFAOYSA-N	0	0	197.156	0.556	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@@H](C)O[C@H]1C	1626681788	1224503003	/nfs/dbraw/zinc/50/30/03/1224503003.db2.gz	MFQRQBDAUIPVFC-UTLUCORTSA-N	0	0	195.262	0.939	10	30		ACEERN
C=C(CO)C(=O)N1CCCO[C@H](C)C1	1626691119	1224503017	/nfs/dbraw/zinc/50/30/17/1224503017.db2.gz	IJBXIVVKJFRDDM-SECBINFHSA-N	0	0	199.250	0.172	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@H](C)O[C@@H]1C	1626681785	1224503024	/nfs/dbraw/zinc/50/30/24/1224503024.db2.gz	MFQRQBDAUIPVFC-AEJSXWLSSA-N	0	0	195.262	0.939	10	30		ACEERN
CC#CC(=O)NC[C@@H]1C[C@@H](C)O[C@@H]1C	1626681786	1224503061	/nfs/dbraw/zinc/50/30/61/1224503061.db2.gz	MFQRQBDAUIPVFC-BBBLOLIVSA-N	0	0	195.262	0.939	10	30		ACEERN
N#C[C@H]1C[C@H]1C(=O)N(CCO)C1CC1	1630561124	1224503355	/nfs/dbraw/zinc/50/33/55/1224503355.db2.gz	SBRDZMLGLBXFDC-VXNVDRBHSA-N	0	0	194.234	0.129	10	30		ACEERN
C=C[C@H](C)NC(=O)c1cc(=O)cc[nH]1	1630478662	1224503495	/nfs/dbraw/zinc/50/34/95/1224503495.db2.gz	YJEDMBAWUWLHQE-ZETCQYMHSA-N	0	0	192.218	0.679	10	30		ACEERN
C=C(CO)C(=O)Nc1cccnc1C	1630049054	1224503502	/nfs/dbraw/zinc/50/35/02/1224503502.db2.gz	MNWCQAJLEJQRLG-UHFFFAOYSA-N	0	0	192.218	0.877	10	30		ACEERN
C[C@H](C#N)C(=O)Nc1ccc[n+]([O-])c1	1630548546	1224503558	/nfs/dbraw/zinc/50/35/58/1224503558.db2.gz	WDAUWFAMZPCNFA-SSDOTTSWSA-N	0	0	191.190	0.418	10	30		ACEERN
C[C@H](O)CN(C)C(=O)C#CC1CC1	1630800149	1224503756	/nfs/dbraw/zinc/50/37/56/1224503756.db2.gz	JBRYTXOBTHGRMK-QMMMGPOBSA-N	0	0	181.235	0.239	10	30		ACEERN
C=C(CO)C(=O)NCCOC1CCC1	1630274222	1224503764	/nfs/dbraw/zinc/50/37/64/1224503764.db2.gz	BMIZYRWVRLTAND-UHFFFAOYSA-N	0	0	199.250	0.220	10	30		ACEERN
C=C(C)COCCNC(=O)C(=C)CO	1630307900	1224503825	/nfs/dbraw/zinc/50/38/25/1224503825.db2.gz	ZRXDXVXLHLDFSA-UHFFFAOYSA-N	0	0	199.250	0.244	10	30		ACEERN
C=C[C@@H](C)NC(=O)c1cc(=O)cc[nH]1	1630478661	1224503835	/nfs/dbraw/zinc/50/38/35/1224503835.db2.gz	YJEDMBAWUWLHQE-SSDOTTSWSA-N	0	0	192.218	0.679	10	30		ACEERN
C[C@@H](C#N)C(=O)Nc1ccc[n+]([O-])c1	1630548547	1224503942	/nfs/dbraw/zinc/50/39/42/1224503942.db2.gz	WDAUWFAMZPCNFA-ZETCQYMHSA-N	0	0	191.190	0.418	10	30		ACEERN
C#CCN(CC#CC)C(=O)C(=C)CO	1630060077	1224503974	/nfs/dbraw/zinc/50/39/74/1224503974.db2.gz	TYGLSKMXEYLXHU-UHFFFAOYSA-N	0	0	191.230	0.020	10	30		ACEERN
CO[C@H]1CCN(C(=O)[C@@H]2C[C@@H]2C#N)C1	1630666489	1224503983	/nfs/dbraw/zinc/50/39/83/1224503983.db2.gz	WCNUZGUBKDHNHC-HRDYMLBCSA-N	0	0	194.234	0.393	10	30		ACEERN
C/C=C\C(=O)n1ncc(C#N)c1N	1630733537	1224504043	/nfs/dbraw/zinc/50/40/43/1224504043.db2.gz	VMIVIHOMDKVKAJ-IHWYPQMZSA-N	0	0	176.179	0.553	10	30		ACEERN
C#CCO[C@@H](C)C(=O)N1CC(F)C1	1631418534	1224504417	/nfs/dbraw/zinc/50/44/17/1224504417.db2.gz	GZXAIKUHIPOUHW-ZETCQYMHSA-N	0	0	185.198	0.205	10	30		ACEERN
CN(CCC#N)C(=O)[C@@H]1C[C@@H]1C#N	1631254850	1224504477	/nfs/dbraw/zinc/50/44/77/1224504477.db2.gz	VHQWKZIEFXUXFB-HTQZYQBOSA-N	0	0	177.207	0.518	10	30		ACEERN
C=C[C@H](O)C(=O)Nc1ccc(O)cc1	1631276963	1224504490	/nfs/dbraw/zinc/50/44/90/1224504490.db2.gz	CURDPDKSAMIGJP-VIFPVBQESA-N	0	0	193.202	0.878	10	30		ACEERN
O=C(C#CC1CC1)NN1CCCC1=O	1631361260	1224504497	/nfs/dbraw/zinc/50/44/97/1224504497.db2.gz	BCGXUJYXLVUHLS-UHFFFAOYSA-N	0	0	192.218	0.053	10	30		ACEERN
C[C@@H](C#N)CN(C)C(=O)[C@@H]1C[C@@H]1C#N	1630846907	1224504616	/nfs/dbraw/zinc/50/46/16/1224504616.db2.gz	HFKKOFFPRPUWBG-DJLDLDEBSA-N	0	0	191.234	0.764	10	30		ACEERN
CC#CC(=O)NCc1ccc[nH]c1=O	1631405930	1224504672	/nfs/dbraw/zinc/50/46/72/1224504672.db2.gz	INDBKEMHOXOENQ-UHFFFAOYSA-N	0	0	190.202	0.427	10	30		ACEERN
C=C(CO)C(=O)NC1(C)CCCC1	1631168675	1224504688	/nfs/dbraw/zinc/50/46/88/1224504688.db2.gz	GUYGJEGAUVJVJI-UHFFFAOYSA-N	0	0	183.251	0.984	10	30		ACEERN
COCCN(C)C(=O)C#CC1CC1	1631363462	1224504716	/nfs/dbraw/zinc/50/47/16/1224504716.db2.gz	QBVWELKDDALRGJ-UHFFFAOYSA-N	0	0	181.235	0.505	10	30		ACEERN
C=C(CO)C(=O)Nc1ccns1	1631136090	1224504746	/nfs/dbraw/zinc/50/47/46/1224504746.db2.gz	GEAKQBHWRRIHKT-UHFFFAOYSA-N	0	0	184.220	0.630	10	30		ACEERN
N#CC1(NC(=O)C2CC(=O)C2)CCC1	1631254509	1224504752	/nfs/dbraw/zinc/50/47/52/1224504752.db2.gz	OURPSDBAIMLCRI-UHFFFAOYSA-N	0	0	192.218	0.528	10	30		ACEERN
Cc1c[nH]c(NC(=O)[C@@H]2C[C@@H]2C#N)n1	1631162450	1224504834	/nfs/dbraw/zinc/50/48/34/1224504834.db2.gz	CREDIKGNGCOODR-RNFRBKRXSA-N	0	0	190.206	0.816	10	30		ACEERN
C#CCO[C@H](C)C(=O)N1CC(F)C1	1631418526	1224504953	/nfs/dbraw/zinc/50/49/53/1224504953.db2.gz	GZXAIKUHIPOUHW-SSDOTTSWSA-N	0	0	185.198	0.205	10	30		ACEERN
C=C[C@@H](O)C(=O)Nc1ccc(O)cc1	1631276962	1224504960	/nfs/dbraw/zinc/50/49/60/1224504960.db2.gz	CURDPDKSAMIGJP-SECBINFHSA-N	0	0	193.202	0.878	10	30		ACEERN
C#CCN(CC)C(=O)C(=C)CO	1630967506	1224505087	/nfs/dbraw/zinc/50/50/87/1224505087.db2.gz	ZNDRGFAFUZERSB-UHFFFAOYSA-N	0	0	167.208	0.017	10	30		ACEERN
CC(C)[C@@H](CO)NC(=O)[C@@H]1C[C@@H]1C#N	1630877675	1224505094	/nfs/dbraw/zinc/50/50/94/1224505094.db2.gz	BZXMOUMYBQEXLK-IWSPIJDZSA-N	0	0	196.250	0.279	10	30		ACEERN
C[C@H](C#N)CN(C)C(=O)[C@@H]1C[C@@H]1C#N	1630846908	1224505184	/nfs/dbraw/zinc/50/51/84/1224505184.db2.gz	HFKKOFFPRPUWBG-IWSPIJDZSA-N	0	0	191.234	0.764	10	30		ACEERN
N#CCCCCC(=O)N1CC(CO)C1	1631506698	1224505239	/nfs/dbraw/zinc/50/52/39/1224505239.db2.gz	KYVHHCOQKWRZEL-UHFFFAOYSA-N	0	0	196.250	0.521	10	30		ACEERN
C=C[C@H](C)NC(=O)Cc1[nH]cnc1C	1631631401	1224505612	/nfs/dbraw/zinc/50/56/12/1224505612.db2.gz	ZVVUIOVBDCGWOT-ZETCQYMHSA-N	0	0	193.250	0.951	10	30		ACEERN
C=C(CO)C(=O)NC(C)(C)C1CC1	1632005938	1224505635	/nfs/dbraw/zinc/50/56/35/1224505635.db2.gz	VWFJHTYEHLOKCQ-UHFFFAOYSA-N	0	0	183.251	0.840	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@@H]1CCN1CC	1631631303	1224505760	/nfs/dbraw/zinc/50/57/60/1224505760.db2.gz	XKUDSJGDOHROSO-IUCAKERBSA-N	0	0	182.267	0.771	10	30		ACEERN
C=C[C@@H](C)ONC(=O)c1cccnn1	1631873897	1224505776	/nfs/dbraw/zinc/50/57/76/1224505776.db2.gz	HVSYFCKMNGPSSW-SSDOTTSWSA-N	0	0	193.206	0.713	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@H]1CCN1CC	1631631304	1224505786	/nfs/dbraw/zinc/50/57/86/1224505786.db2.gz	XKUDSJGDOHROSO-RKDXNWHRSA-N	0	0	182.267	0.771	10	30		ACEERN
CC#CCNC(=O)c1ccc(O)cn1	1631917869	1224505859	/nfs/dbraw/zinc/50/58/59/1224505859.db2.gz	XDJPNJBYQOBXBA-UHFFFAOYSA-N	0	0	190.202	0.540	10	30		ACEERN
C=C[C@@H](C)NC(=O)[C@@H]1CCN1CC	1631631298	1224505918	/nfs/dbraw/zinc/50/59/18/1224505918.db2.gz	XKUDSJGDOHROSO-BDAKNGLRSA-N	0	0	182.267	0.771	10	30		ACEERN
C=C(CO)C(=O)Nc1cnn(C)c1C	1631629595	1224505992	/nfs/dbraw/zinc/50/59/92/1224505992.db2.gz	CABHQXOKRJDHCV-UHFFFAOYSA-N	0	0	195.222	0.216	10	30		ACEERN
C=C[C@@H](C)NC(=O)Cc1[nH]cnc1C	1631631400	1224505998	/nfs/dbraw/zinc/50/59/98/1224505998.db2.gz	ZVVUIOVBDCGWOT-SSDOTTSWSA-N	0	0	193.250	0.951	10	30		ACEERN
C=C[C@H](C)ONC(=O)c1cccnn1	1631873898	1224506017	/nfs/dbraw/zinc/50/60/17/1224506017.db2.gz	HVSYFCKMNGPSSW-ZETCQYMHSA-N	0	0	193.206	0.713	10	30		ACEERN
C#CCN(CC1CC1)C(=O)C(=C)CO	1631953963	1224506071	/nfs/dbraw/zinc/50/60/71/1224506071.db2.gz	MVEWSNPUCUTCJG-UHFFFAOYSA-N	0	0	193.246	0.407	10	30		ACEERN
C=C[C@H](C)NC(=O)[C@H]1CCN1CC	1631631302	1224506112	/nfs/dbraw/zinc/50/61/12/1224506112.db2.gz	XKUDSJGDOHROSO-DTWKUNHWSA-N	0	0	182.267	0.771	10	30		ACEERN
CC#CCNC(=O)CCCCCO	1631916986	1224506161	/nfs/dbraw/zinc/50/61/61/1224506161.db2.gz	HCSZZBLBVLELBP-UHFFFAOYSA-N	0	0	183.251	0.679	10	30		ACEERN
C=C(CO)C(=O)N1CC(C(C)C)C1	1631808894	1224506168	/nfs/dbraw/zinc/50/61/68/1224506168.db2.gz	FIMLKMQUNQBKQQ-UHFFFAOYSA-N	0	0	183.251	0.649	10	30		ACEERN
C=CCONC(=O)c1cc(C)n[nH]1	1636770576	1224506302	/nfs/dbraw/zinc/50/63/02/1224506302.db2.gz	MTKQCTKXGCHXGM-UHFFFAOYSA-N	0	0	181.195	0.566	10	30		ACEERN
C=CCONC(=O)CCCC(C)=O	1636770550	1224506310	/nfs/dbraw/zinc/50/63/10/1224506310.db2.gz	LLBQWSJYWMIXBJ-UHFFFAOYSA-N	0	0	185.223	0.980	10	30		ACEERN
C=CCONC(=O)c1cnns1	1636770260	1224506375	/nfs/dbraw/zinc/50/63/75/1224506375.db2.gz	DRUXYIUHCMJSPL-UHFFFAOYSA-N	0	0	185.208	0.386	10	30		ACEERN
C=CCONC(=O)c1ncccn1	1636770381	1224506400	/nfs/dbraw/zinc/50/64/00/1224506400.db2.gz	IEZDQOZURFLSBY-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C=CCONC(=O)c1cocn1	1636770590	1224506431	/nfs/dbraw/zinc/50/64/31/1224506431.db2.gz	NBHCQHRWHXXWAY-UHFFFAOYSA-N	0	0	168.152	0.522	10	30		ACEERN
CC#CC(=O)NC[C@@H](C)CCOC	1639206932	1224506691	/nfs/dbraw/zinc/50/66/91/1224506691.db2.gz	DUEZOJKSDMKROY-VIFPVBQESA-N	0	0	183.251	0.799	10	30		ACEERN
CC[C@H](C#N)C(=O)Nc1cnnn1C	1639412216	1224506739	/nfs/dbraw/zinc/50/67/39/1224506739.db2.gz	IKHVMHCWOLEIOR-ZCFIWIBFSA-N	0	0	193.210	0.303	10	30		ACEERN
C#CCCNc1cnc(C#N)c(C#N)n1	1639467622	1224506774	/nfs/dbraw/zinc/50/67/74/1224506774.db2.gz	QLXLSIROQXVAJM-UHFFFAOYSA-N	0	0	197.201	0.655	10	30		ACEERN
CC[C@@H](C#N)C(=O)Nc1cnnn1C	1639412215	1224506946	/nfs/dbraw/zinc/50/69/46/1224506946.db2.gz	IKHVMHCWOLEIOR-LURJTMIESA-N	0	0	193.210	0.303	10	30		ACEERN
C[C@H](O)CCCNC(=O)C#CC1CC1	1639675979	1224506954	/nfs/dbraw/zinc/50/69/54/1224506954.db2.gz	OLSVRPNWZUCPLI-VIFPVBQESA-N	0	0	195.262	0.677	10	30		ACEERN
CC#CC(=O)NC[C@H](C)CCOC	1639206931	1224506972	/nfs/dbraw/zinc/50/69/72/1224506972.db2.gz	DUEZOJKSDMKROY-SECBINFHSA-N	0	0	183.251	0.799	10	30		ACEERN
Cn1nncc1NC(=O)C#CC1CC1	1639412206	1224507024	/nfs/dbraw/zinc/50/70/24/1224507024.db2.gz	IAPXWIKQUAVXJS-UHFFFAOYSA-N	0	0	190.206	0.167	10	30		ACEERN
CC#CC(=O)N1CC[C@]12CCOC2	1639383899	1224507066	/nfs/dbraw/zinc/50/70/66/1224507066.db2.gz	ZKGWNWLPVQRNMA-SNVBAGLBSA-N	0	0	179.219	0.401	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H]1C1CC1	1639650521	1224507093	/nfs/dbraw/zinc/50/70/93/1224507093.db2.gz	QHNQCGPEWAVYRJ-DTWKUNHWSA-N	0	0	181.235	0.450	10	30		ACEERN
C=C(CO)C(=O)N[C@@H]1C[C@H]1CC	1639602391	1224507144	/nfs/dbraw/zinc/50/71/44/1224507144.db2.gz	GRTLTJSCNMWRCY-HTQZYQBOSA-N	0	0	169.224	0.450	10	30		ACEERN
CC#CC(=O)N1CC[C@@]12CCOC2	1639383882	1224507155	/nfs/dbraw/zinc/50/71/55/1224507155.db2.gz	ZKGWNWLPVQRNMA-JTQLQIEISA-N	0	0	179.219	0.401	10	30		ACEERN
N#CCCNC(=O)CCCCCO	1639707837	1224507194	/nfs/dbraw/zinc/50/71/94/1224507194.db2.gz	LZUPLFGURDRNTD-UHFFFAOYSA-N	0	0	184.239	0.569	10	30		ACEERN
C[C@]1(O)C[C@@H](NC(=O)CCCC#N)C1	1639421005	1224507213	/nfs/dbraw/zinc/50/72/13/1224507213.db2.gz	XCTSKZNMXCQLJK-WAAGHKOSSA-N	0	0	196.250	0.710	10	30		ACEERN
Cc1cc(CC(=O)NCCC#N)on1	1639707628	1224507380	/nfs/dbraw/zinc/50/73/80/1224507380.db2.gz	HOUPWBYCOWXSDO-UHFFFAOYSA-N	0	0	193.206	0.555	10	30		ACEERN
C[C@@H](O)CCCNC(=O)C#CC1CC1	1639675978	1224507452	/nfs/dbraw/zinc/50/74/52/1224507452.db2.gz	OLSVRPNWZUCPLI-SECBINFHSA-N	0	0	195.262	0.677	10	30		ACEERN
C#C[C@H](CCC)NC(=O)C(=C)CO	1640081176	1224507857	/nfs/dbraw/zinc/50/78/57/1224507857.db2.gz	NKEVLYKMCOATRG-SECBINFHSA-N	0	0	181.235	0.453	10	30		ACEERN
C=C[C@@H](O)C(=O)N1C[C@H]2CCCC[C@H]21	1639872738	1224507998	/nfs/dbraw/zinc/50/79/98/1224507998.db2.gz	HGQGHOTZBZXTGF-OPRDCNLKSA-N	0	0	195.262	0.934	10	30		ACEERN
C#C[C@@H](CCC)NC(=O)C(=C)CO	1640081177	1224508142	/nfs/dbraw/zinc/50/81/42/1224508142.db2.gz	NKEVLYKMCOATRG-VIFPVBQESA-N	0	0	181.235	0.453	10	30		ACEERN
CCCONC(=O)[C@@H]1C[C@@H]1C#N	1639988324	1224508148	/nfs/dbraw/zinc/50/81/48/1224508148.db2.gz	YOTLZJBOLIBXDD-RNFRBKRXSA-N	0	0	168.196	0.604	10	30		ACEERN
C=C[C@H](O)C(=O)N1C[C@H]2CCCC[C@H]21	1639872737	1224508168	/nfs/dbraw/zinc/50/81/68/1224508168.db2.gz	HGQGHOTZBZXTGF-BBBLOLIVSA-N	0	0	195.262	0.934	10	30		ACEERN
C=CCN(C)c1cc(C(N)=O)ncn1	1639813530	1224508180	/nfs/dbraw/zinc/50/81/80/1224508180.db2.gz	ZAPQNNCKVZJSSH-UHFFFAOYSA-N	0	0	192.222	0.198	10	30		ACEERN
Cn1cc([N+](=O)[O-])c(NCCC#N)n1	1639852621	1224508231	/nfs/dbraw/zinc/50/82/31/1224508231.db2.gz	QIQNYGJEVDBHJZ-UHFFFAOYSA-N	0	0	195.182	0.654	10	30		ACEERN
C#C[C@@H](C)Nc1nccnc1C(N)=O	1639825286	1224508299	/nfs/dbraw/zinc/50/82/99/1224508299.db2.gz	XRZSCRCIXYDBQZ-ZCFIWIBFSA-N	0	0	190.206	0.009	10	30		ACEERN
C=CCONC(=O)c1csnn1	1640821378	1224508550	/nfs/dbraw/zinc/50/85/50/1224508550.db2.gz	PGPABCLQZBXPLR-UHFFFAOYSA-N	0	0	185.208	0.386	10	30		ACEERN
C=CCONC(=O)C[C@H]1COC(=O)C1	1640824868	1224508604	/nfs/dbraw/zinc/50/86/04/1224508604.db2.gz	IIKHOIWQVVDEKC-SSDOTTSWSA-N	0	0	199.206	0.173	10	30		ACEERN
C=CCONC(=O)c1cncnc1	1640825463	1224508707	/nfs/dbraw/zinc/50/87/07/1224508707.db2.gz	VFMBDQFZEDYESA-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C=CCOCC(=O)N1CC[C@H](O)[C@@H]1C	1640807999	1224508725	/nfs/dbraw/zinc/50/87/25/1224508725.db2.gz	FNYUQAXWDINCTH-IUCAKERBSA-N	0	0	199.250	0.171	10	30		ACEERN
C=CCONC(=O)c1ccsn1	1640825635	1224508840	/nfs/dbraw/zinc/50/88/40/1224508840.db2.gz	XDBWEXXEBJESRM-UHFFFAOYSA-N	0	0	184.220	0.991	10	30		ACEERN
C=CCONC(=O)c1cnc(C)cn1	1640821023	1224508868	/nfs/dbraw/zinc/50/88/68/1224508868.db2.gz	GLNFQERGCYEWCL-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C#CCCCC(=O)N1CC[C@H](O)[C@@H]1C	1640809092	1224508908	/nfs/dbraw/zinc/50/89/08/1224508908.db2.gz	ZOVXHKOENXEHSJ-UWVGGRQHSA-N	0	0	195.262	0.772	10	30		ACEERN
C=CCONC(=O)CCOC	1640821064	1224509090	/nfs/dbraw/zinc/50/90/90/1224509090.db2.gz	HORJPMWUDSZTIM-UHFFFAOYSA-N	0	0	159.185	0.257	10	30		ACEERN
C=CCONC(=O)c1cnccn1	1640821529	1224509119	/nfs/dbraw/zinc/50/91/19/1224509119.db2.gz	RBUJPZXBYVXBFR-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C=CCONC(=O)C[C@@H]1COC(=O)C1	1640824869	1224509132	/nfs/dbraw/zinc/50/91/32/1224509132.db2.gz	IIKHOIWQVVDEKC-ZETCQYMHSA-N	0	0	199.206	0.173	10	30		ACEERN
C=CCONC(=O)c1cc(C=O)c[nH]1	1640825571	1224509168	/nfs/dbraw/zinc/50/91/68/1224509168.db2.gz	WGWSKIKFYHQRNU-UHFFFAOYSA-N	0	0	194.190	0.675	10	30		ACEERN
C=CCONC(=O)CCCC#N	1640824698	1224509257	/nfs/dbraw/zinc/50/92/57/1224509257.db2.gz	FTLLKBMROVAZPB-UHFFFAOYSA-N	0	0	168.196	0.914	10	30		ACEERN
C=CCONC(=O)c1cc(OC)no1	1640825523	1224509267	/nfs/dbraw/zinc/50/92/67/1224509267.db2.gz	VSYQREHASLSRRI-UHFFFAOYSA-N	0	0	198.178	0.531	10	30		ACEERN
C=CCONC(=O)CC(C)(C)O	1640825612	1224509291	/nfs/dbraw/zinc/50/92/91/1224509291.db2.gz	WNKBUSJNRZWGNH-UHFFFAOYSA-N	0	0	173.212	0.381	10	30		ACEERN
C=CCONC(=O)c1ncc[nH]1	1640825461	1224509313	/nfs/dbraw/zinc/50/93/13/1224509313.db2.gz	VFCPZKVNKCFJHY-UHFFFAOYSA-N	0	0	167.168	0.257	10	30		ACEERN
C=CCONC(=O)c1coc(C)n1	1640824744	1224509319	/nfs/dbraw/zinc/50/93/19/1224509319.db2.gz	HHPRIZNBNOBGDP-UHFFFAOYSA-N	0	0	182.179	0.830	10	30		ACEERN
C=CCONC(=O)c1cccnn1	1640825712	1224509338	/nfs/dbraw/zinc/50/93/38/1224509338.db2.gz	ZJBOABOJTJELLY-UHFFFAOYSA-N	0	0	179.179	0.324	10	30		ACEERN
C=CCONC(=O)c1nccnc1C	1640824852	1224509373	/nfs/dbraw/zinc/50/93/73/1224509373.db2.gz	HREFHPFWTQHFSS-UHFFFAOYSA-N	0	0	193.206	0.632	10	30		ACEERN
C=CCONC(=O)C1=CCOCC1	1640825194	1224509393	/nfs/dbraw/zinc/50/93/93/1224509393.db2.gz	PMMVJRLIDIVMQR-UHFFFAOYSA-N	0	0	183.207	0.567	10	30		ACEERN
C[C@H]1[C@@H](O)CCN1C(=O)CCCC#N	1640807953	1224509397	/nfs/dbraw/zinc/50/93/97/1224509397.db2.gz	FEDFYNPERMMXBB-IUCAKERBSA-N	0	0	196.250	0.662	10	30		ACEERN
C=C(C)CCNC(=O)CCCC(N)=O	1641111151	1224509747	/nfs/dbraw/zinc/50/97/47/1224509747.db2.gz	MGPHEUCEASDTFS-UHFFFAOYSA-N	0	0	198.266	0.724	10	30		ACEERN
C#CC(=O)NCCNc1ccccn1	1641118870	1224510025	/nfs/dbraw/zinc/51/00/25/1224510025.db2.gz	KLDAHVBCEHZEDS-UHFFFAOYSA-N	0	0	189.218	0.243	10	30		ACEERN
C=C(C)CCNC(=O)CCNC(N)=O	1641110609	1224510317	/nfs/dbraw/zinc/51/03/17/1224510317.db2.gz	ASPSTVJFGWBJAD-UHFFFAOYSA-N	0	0	199.254	0.127	10	30		ACEERN
C=CCCO[N-]C(=O)[C@@H]1CC[N@H+]1CC	1641575063	1224510695	/nfs/dbraw/zinc/51/06/95/1224510695.db2.gz	JWFJQWKUIZXJPO-VIFPVBQESA-N	0	0	198.266	0.705	10	30		ACEERN
C=CCCONC(=O)c1cccnn1	1641575563	1224510751	/nfs/dbraw/zinc/51/07/51/1224510751.db2.gz	RERVMIGUWNXYSV-UHFFFAOYSA-N	0	0	193.206	0.714	10	30		ACEERN
C=CCCO[N-]C(=O)[C@H]1CC[N@H+]1CC	1641575062	1224510769	/nfs/dbraw/zinc/51/07/69/1224510769.db2.gz	JWFJQWKUIZXJPO-SECBINFHSA-N	0	0	198.266	0.705	10	30		ACEERN
COCC#CC(=O)Nc1ccsn1	1644285750	1224511080	/nfs/dbraw/zinc/51/10/80/1224511080.db2.gz	ZIMPNFXSOQTVJZ-UHFFFAOYSA-N	0	0	196.231	0.731	10	30		ACEERN
CCC#C[C@H](C)N(C)CC(N)=O	1644314196	1224511686	/nfs/dbraw/zinc/51/16/86/1224511686.db2.gz	LEGGPOGFBYUFSC-QMMMGPOBSA-N	0	0	168.240	0.205	10	30		ACEERN
CCC#C[C@@H](C)N(C)CC(N)=O	1644314195	1224511951	/nfs/dbraw/zinc/51/19/51/1224511951.db2.gz	LEGGPOGFBYUFSC-MRVPVSSYSA-N	0	0	168.240	0.205	10	30		ACEERN
N#C[C@@H]1CCCN(CC2=NOCC2)C1	1644439985	1224512791	/nfs/dbraw/zinc/51/27/91/1224512791.db2.gz	UOIJJNDYJUELJT-VIFPVBQESA-N	0	0	193.250	0.998	10	30		ACEERN
N#C[C@H]1CCCN(CC2=NOCC2)C1	1644439984	1224513258	/nfs/dbraw/zinc/51/32/58/1224513258.db2.gz	UOIJJNDYJUELJT-SECBINFHSA-N	0	0	193.250	0.998	10	30		ACEERN
N#CCN1CC[C@@H](c2cnccn2)C1	1655712258	1224514363	/nfs/dbraw/zinc/51/43/63/1224514363.db2.gz	AFWNTCXSDAZJRF-SECBINFHSA-N	0	0	188.234	0.789	10	30		ACEERN
N#CCN1CC[C@@H](c2ncccn2)C1	1655713588	1224514554	/nfs/dbraw/zinc/51/45/54/1224514554.db2.gz	RNAGESIWBAPQGC-SECBINFHSA-N	0	0	188.234	0.789	10	30		ACEERN
N#CCN1CC[C@H](c2ncccn2)C1	1655713590	1224514878	/nfs/dbraw/zinc/51/48/78/1224514878.db2.gz	RNAGESIWBAPQGC-VIFPVBQESA-N	0	0	188.234	0.789	10	30		ACEERN
C=C1CN(c2nccn3cnnc23)C1	1655661538	1224515027	/nfs/dbraw/zinc/51/50/27/1224515027.db2.gz	FOSUTHGLEIWJBF-UHFFFAOYSA-N	0	0	187.206	0.501	10	30		ACEERN
N#CCN1CC[C@H](c2cnccn2)C1	1655712259	1224515211	/nfs/dbraw/zinc/51/52/11/1224515211.db2.gz	AFWNTCXSDAZJRF-VIFPVBQESA-N	0	0	188.234	0.789	10	30		ACEERN
C=C1CN(c2cnc(C#N)c(C#N)n2)C1	1655662308	1224515288	/nfs/dbraw/zinc/51/52/88/1224515288.db2.gz	RSWVXAKFKREPTQ-UHFFFAOYSA-N	0	0	197.201	0.596	10	30		ACEERN
C=C1CN(C(=O)N[C@@H](C)CCOC)C1	1683690742	1224516527	/nfs/dbraw/zinc/51/65/27/1224516527.db2.gz	ZFOKRTDMGXCSAW-VIFPVBQESA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCONC(=O)N[C@@H](C)CCO	1682395777	1224516578	/nfs/dbraw/zinc/51/65/78/1224516578.db2.gz	ONDAMAGPRQARRT-ZETCQYMHSA-N	0	0	188.227	0.174	10	30		ACEERN
C=C1CN(C(=O)NCCOC(C)C)C1	1684278361	1224516589	/nfs/dbraw/zinc/51/65/89/1224516589.db2.gz	UIRIGGQWDHFNNW-UHFFFAOYSA-N	0	0	198.266	0.993	10	30		ACEERN
C=CCONC(=O)N[C@H](CC)CO	1682584692	1224516610	/nfs/dbraw/zinc/51/66/10/1224516610.db2.gz	OUQIHBUYDIFEHG-SSDOTTSWSA-N	0	0	188.227	0.174	10	30		ACEERN
C=CCONC(=O)NCC1(C#N)CC1	1682584502	1224516627	/nfs/dbraw/zinc/51/66/27/1224516627.db2.gz	JVBOLVWMYKLQRC-UHFFFAOYSA-N	0	0	195.222	0.707	10	30		ACEERN
CC(C)ONC(=O)NCCCC#N	1681526049	1224516637	/nfs/dbraw/zinc/51/66/37/1224516637.db2.gz	KHQNIWMJCJCXIY-UHFFFAOYSA-N	0	0	185.227	0.929	10	30		ACEERN
C#C[C@H](C)NC(=O)NC1CSC1	1683498885	1224516652	/nfs/dbraw/zinc/51/66/52/1224516652.db2.gz	XSQCIJWLDCAHEO-LURJTMIESA-N	0	0	184.264	0.423	10	30		ACEERN
C#C[C@H](C)N(C)C(=O)NOCC1CC1	1682853154	1224516670	/nfs/dbraw/zinc/51/66/70/1224516670.db2.gz	ZQJJCKSKMNNUDM-QMMMGPOBSA-N	0	0	196.250	0.991	10	30		ACEERN
N#CCCNC(=O)N1CC[C@@H](F)C1	1681911303	1224516729	/nfs/dbraw/zinc/51/67/29/1224516729.db2.gz	UJMMTOBYRWSNNT-SSDOTTSWSA-N	0	0	185.202	0.653	10	30		ACEERN
C#C[C@@H](CC)NC(=O)N1CC(=C)C1	1681724851	1224516774	/nfs/dbraw/zinc/51/67/74/1224516774.db2.gz	UAQLGLYUDNCRKH-VIFPVBQESA-N	0	0	178.235	0.980	10	30		ACEERN
C=C1CN(C(=O)NOCCOC)C1	1682197877	1224516781	/nfs/dbraw/zinc/51/67/81/1224516781.db2.gz	LQBVZWIOKZSQPJ-UHFFFAOYSA-N	0	0	186.211	0.146	10	30		ACEERN
C=CCONC(=O)NCCCCO	1681162304	1224516786	/nfs/dbraw/zinc/51/67/86/1224516786.db2.gz	WWKSDOGFGZZXKJ-UHFFFAOYSA-N	0	0	188.227	0.176	10	30		ACEERN
C#C[C@@H](C)N(C)C(=O)NOCC1CC1	1682853153	1224516805	/nfs/dbraw/zinc/51/68/05/1224516805.db2.gz	ZQJJCKSKMNNUDM-MRVPVSSYSA-N	0	0	196.250	0.991	10	30		ACEERN
CC[C@@H](CO)N(C)C(=O)NCCC#N	1681910706	1224516832	/nfs/dbraw/zinc/51/68/32/1224516832.db2.gz	KABVDOFMKNWWON-QMMMGPOBSA-N	0	0	199.254	0.312	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H](C)OC)C1	1683719852	1224516871	/nfs/dbraw/zinc/51/68/71/1224516871.db2.gz	DBGVMOSXFNBDAB-MRVPVSSYSA-N	0	0	184.239	0.603	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](C)[C@@H](O)C1	1682631518	1224516842	/nfs/dbraw/zinc/51/68/42/1224516842.db2.gz	HXFRSAAFEVSWJM-BDAKNGLRSA-N	0	0	196.250	0.032	10	30		ACEERN
C=C1CN(C(=O)N[C@H](C)CCOC)C1	1683690741	1224516903	/nfs/dbraw/zinc/51/69/03/1224516903.db2.gz	ZFOKRTDMGXCSAW-SECBINFHSA-N	0	0	198.266	0.993	10	30		ACEERN
C=C1CN(C(=O)NC[C@H]2CC[N@H+]2C)C1	1684278085	1224516917	/nfs/dbraw/zinc/51/69/17/1224516917.db2.gz	CIOPEPKREUEOBK-SECBINFHSA-N	0	0	195.266	0.272	10	30		ACEERN
C#CCNC(=O)NOCC=C	1682580488	1224516962	/nfs/dbraw/zinc/51/69/62/1224516962.db2.gz	KCGFOWCFJRUUDC-UHFFFAOYSA-N	0	0	154.169	0.036	10	30		ACEERN
C#C[C@@H](C)NC(=O)NC1CSC1	1683498886	1224516976	/nfs/dbraw/zinc/51/69/76/1224516976.db2.gz	XSQCIJWLDCAHEO-ZCFIWIBFSA-N	0	0	184.264	0.423	10	30		ACEERN
CC[C@H](CO)N(C)C(=O)NCCC#N	1681910705	1224517075	/nfs/dbraw/zinc/51/70/75/1224517075.db2.gz	KABVDOFMKNWWON-MRVPVSSYSA-N	0	0	199.254	0.312	10	30		ACEERN
C#CCN(CC)C(=O)NOCC=C	1682580786	1224517086	/nfs/dbraw/zinc/51/70/86/1224517086.db2.gz	OMGYDAAIWMTPBM-UHFFFAOYSA-N	0	0	182.223	0.769	10	30		ACEERN
C#CCNC(=O)N1CC[C@@H](C)[C@H](O)C1	1682631529	1224517093	/nfs/dbraw/zinc/51/70/93/1224517093.db2.gz	HXFRSAAFEVSWJM-RKDXNWHRSA-N	0	0	196.250	0.032	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC(=C)C1	1682345188	1224517118	/nfs/dbraw/zinc/51/71/18/1224517118.db2.gz	RXDQNJZQRKDTRI-MRVPVSSYSA-N	0	0	164.208	0.590	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC[C@H](O)[C@@H]1C	1683665358	1224517153	/nfs/dbraw/zinc/51/71/53/1224517153.db2.gz	YFFJAXGXIPLITG-CIUDSAMLSA-N	0	0	196.250	0.173	10	30		ACEERN
C#C[C@H](CC)NC(=O)N1CC(=C)C1	1681724850	1224517163	/nfs/dbraw/zinc/51/71/63/1224517163.db2.gz	UAQLGLYUDNCRKH-SECBINFHSA-N	0	0	178.235	0.980	10	30		ACEERN
C=C[C@@H]1OCC[C@H]1NC(=O)NOC	1681197296	1224517190	/nfs/dbraw/zinc/51/71/90/1224517190.db2.gz	HSXXZDWVCKARAE-RQJHMYQMSA-N	0	0	186.211	0.191	10	30		ACEERN
C[C@H](F)CCNC(=O)NCCC#N	1681910608	1224517066	/nfs/dbraw/zinc/51/70/66/1224517066.db2.gz	GGFJYXKKPCLDML-ZETCQYMHSA-N	0	0	187.218	0.947	10	30		ACEERN
C=CCONC(=O)NCC(C)(C)O	1682581153	1224517210	/nfs/dbraw/zinc/51/72/10/1224517210.db2.gz	SFTFSKMNQIDRMD-UHFFFAOYSA-N	0	0	188.227	0.174	10	30		ACEERN
C#C[C@@H](C)NC(=O)N1CC[C@H](O)[C@@H]1C	1683665367	1224517217	/nfs/dbraw/zinc/51/72/17/1224517217.db2.gz	YFFJAXGXIPLITG-VGMNWLOBSA-N	0	0	196.250	0.173	10	30		ACEERN
C=CCONC(=O)N[C@@H](CC)CO	1681162044	1224517223	/nfs/dbraw/zinc/51/72/23/1224517223.db2.gz	OUQIHBUYDIFEHG-ZETCQYMHSA-N	0	0	188.227	0.174	10	30		ACEERN
C=C1CN(C(=O)NC[C@@H]2CC[N@H+]2C)C1	1684278100	1224517240	/nfs/dbraw/zinc/51/72/40/1224517240.db2.gz	CIOPEPKREUEOBK-VIFPVBQESA-N	0	0	195.266	0.272	10	30		ACEERN
N#CCCCNC(=O)NC1CSC1	1681311887	1224517309	/nfs/dbraw/zinc/51/73/09/1224517309.db2.gz	VIBWEPCOGPGQAP-UHFFFAOYSA-N	0	0	199.279	0.705	10	30		ACEERN
C=CCONC(=O)NCCOC	1682395194	1224517319	/nfs/dbraw/zinc/51/73/19/1224517319.db2.gz	DPBBXJDRCZDPDB-UHFFFAOYSA-N	0	0	174.200	0.050	10	30		ACEERN
C[C@@H](F)CCNC(=O)NCCC#N	1681910607	1224517328	/nfs/dbraw/zinc/51/73/28/1224517328.db2.gz	GGFJYXKKPCLDML-SSDOTTSWSA-N	0	0	187.218	0.947	10	30		ACEERN
C=CCONC(=O)N[C@H](C)CCO	1682395776	1224517335	/nfs/dbraw/zinc/51/73/35/1224517335.db2.gz	ONDAMAGPRQARRT-SSDOTTSWSA-N	0	0	188.227	0.174	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](C)[C@H](O)C1	1682631526	1224517345	/nfs/dbraw/zinc/51/73/45/1224517345.db2.gz	HXFRSAAFEVSWJM-DTWKUNHWSA-N	0	0	196.250	0.032	10	30		ACEERN
C=CCONC(=O)N(C)C[C@@H](C)C#N	1682580050	1224517356	/nfs/dbraw/zinc/51/73/56/1224517356.db2.gz	ADFIPPYFMRHYFS-QMMMGPOBSA-N	0	0	197.238	0.905	10	30		ACEERN
C#CCNC(=O)N1CC[C@H](C)[C@@H](O)C1	1682631528	1224517364	/nfs/dbraw/zinc/51/73/64/1224517364.db2.gz	HXFRSAAFEVSWJM-IUCAKERBSA-N	0	0	196.250	0.032	10	30		ACEERN
C=CCONC(=O)N(C)C[C@H](C)C#N	1682580049	1224517391	/nfs/dbraw/zinc/51/73/91/1224517391.db2.gz	ADFIPPYFMRHYFS-MRVPVSSYSA-N	0	0	197.238	0.905	10	30		ACEERN
C#C[C@H](C)NC(=O)N1CC(=C)C1	1682345198	1224517396	/nfs/dbraw/zinc/51/73/96/1224517396.db2.gz	RXDQNJZQRKDTRI-QMMMGPOBSA-N	0	0	164.208	0.590	10	30		ACEERN
C=C(CC)CNC(=O)N1CC(CO)C1	1683322050	1224517429	/nfs/dbraw/zinc/51/74/29/1224517429.db2.gz	GWSKXXIGOVHNPS-UHFFFAOYSA-N	0	0	198.266	0.586	10	30		ACEERN
C=C1CN(C(=O)NCCCC#N)C1	1681310858	1224517471	/nfs/dbraw/zinc/51/74/71/1224517471.db2.gz	FZKKMNBVKVCFQC-UHFFFAOYSA-N	0	0	179.223	0.872	10	30		ACEERN
C=C1CN(C(=O)N[C@@H](C)COC)C1	1684943040	1224517508	/nfs/dbraw/zinc/51/75/08/1224517508.db2.gz	DTOWXAWQWPJXNZ-QMMMGPOBSA-N	0	0	184.239	0.603	10	30		ACEERN
C=C1CN(C(=O)NCc2ccon2)C1	1685144627	1224517675	/nfs/dbraw/zinc/51/76/75/1224517675.db2.gz	LSGMSEUXOBJGOH-UHFFFAOYSA-N	0	0	193.206	0.756	10	30		ACEERN
Cn1cc([C@@H]2C[C@@H]2C=O)cn1	675050988	538447854	/nfs/dbraw/zinc/44/78/54/538447854.db2.gz	FFNHLYUFLYJAAZ-HTRCEHHLSA-N	0	0	150.181	0.723	10	30		ACEERN
CCOC(=O)CC1([C@H]2CO2)COC1	675054435	538448695	/nfs/dbraw/zinc/44/86/95/538448695.db2.gz	VDUNDRSFDDHHDZ-SSDOTTSWSA-N	0	0	186.207	0.355	10	30		ACEERN
CCOC(=O)CC1([C@@H]2CO2)COC1	675054437	538448777	/nfs/dbraw/zinc/44/87/77/538448777.db2.gz	VDUNDRSFDDHHDZ-ZETCQYMHSA-N	0	0	186.207	0.355	10	30		ACEERN
N#CCn1cc(C=O)cn1	219164149	526488663	/nfs/dbraw/zinc/48/86/63/526488663.db2.gz	OSLUIMGZDYGNNS-UHFFFAOYSA-N	0	0	135.126	0.219	10	30		ACEERN
N#CN=C1CCCCCN1CC(N)=O	252615662	526489646	/nfs/dbraw/zinc/48/96/46/526489646.db2.gz	JUNGIIRDJZOEDT-UHFFFAOYSA-N	0	0	194.238	0.227	10	30		ACEERN
N#Cc1ccnnc1N1CCOCC1	75579670	526765156	/nfs/dbraw/zinc/76/51/56/526765156.db2.gz	XQCGKXWWKWPAIY-UHFFFAOYSA-N	0	0	190.206	0.185	10	30		ACEERN
N#Cc1nccn1C[C@H]1CCCO1	87343075	526793835	/nfs/dbraw/zinc/79/38/35/526793835.db2.gz	DVLMVRMGYWKEGS-MRVPVSSYSA-N	0	0	177.207	0.934	10	30		ACEERN
C=CCO[C@H](C)CO	2039622	526820834	/nfs/dbraw/zinc/82/08/34/526820834.db2.gz	BQKZEKVKJUIRGH-ZCFIWIBFSA-N	0	0	116.160	0.570	10	30		ACEERN
O=C1C=CC2=C1C=NC2	64034171	526960337	/nfs/dbraw/zinc/96/03/37/526960337.db2.gz	STHYGEFQPJEBFR-UHFFFAOYSA-N	0	0	119.123	0.506	10	30		ACEERN
O=C1C=NC(c2ccc[nH]2)C1	100205842	526960380	/nfs/dbraw/zinc/96/03/80/526960380.db2.gz	MCRZMGVZWRGXNM-UHFFFAOYSA-N	0	0	148.165	0.528	10	30		ACEERN
O=C1C=C2COC[C@@H]2C1	9132212	526960793	/nfs/dbraw/zinc/96/07/93/526960793.db2.gz	ZKZIZFZTGXIFDI-LURJTMIESA-N	0	0	124.139	0.532	10	30		ACEERN
O=C1CCCC/C1=N/O	104841088	526966315	/nfs/dbraw/zinc/96/63/15/526966315.db2.gz	IEGRLEZDTRNPRH-ALCCZGGFSA-N	0	0	127.143	0.960	10	30		ACEERN
O=CCOc1cncnc1	39052436	527140313	/nfs/dbraw/zinc/14/03/13/527140313.db2.gz	ILYLDZFTLJKGRN-UHFFFAOYSA-N	0	0	138.126	0.054	10	30		ACEERN
O=CN1C/C(=N/O)Nc2ccccc21	95923000	527140275	/nfs/dbraw/zinc/14/02/75/527140275.db2.gz	ZQWJTZIRXOQEFN-UHFFFAOYSA-N	0	0	191.190	0.863	10	30		ACEERN
O=CCNC(=O)Nc1ccc(O)cc1	238720117	527140666	/nfs/dbraw/zinc/14/06/66/527140666.db2.gz	GUBJYGUESZEGIQ-UHFFFAOYSA-N	0	0	194.190	0.713	10	30		ACEERN
Cn1cc(/C(Cl)=N\O)cn1	102176591	527141727	/nfs/dbraw/zinc/14/17/27/527141727.db2.gz	KAOLPHCUMHDANC-VMPITWQZSA-N	0	0	159.576	0.795	10	30	in-vitro	ACEERN
NN=C1C(=O)Sc2ccccc21	306147499	527269600	/nfs/dbraw/zinc/26/96/00/527269600.db2.gz	ZTYBBJIGTRVUAB-UHFFFAOYSA-N	0	0	178.216	0.982	10	30		ACEERN
CC1(C)O[C@@H]2O[C@@H]([C@@H]3CO3)C[C@H]2O1	306196735	527813935	/nfs/dbraw/zinc/81/39/35/527813935.db2.gz	WKCVRECDMAIKJS-NGJRWZKOSA-N	0	0	186.207	0.652	10	30		ACEERN
CC1(C)O[C@@H]2O[C@@H]([C@H]3CO3)C[C@H]2O1	306197037	527814113	/nfs/dbraw/zinc/81/41/13/527814113.db2.gz	WKCVRECDMAIKJS-XUTVFYLZSA-N	0	0	186.207	0.652	10	30		ACEERN
CCCC(=N/O)/C(N)=N/O	307305111	527879665	/nfs/dbraw/zinc/87/96/65/527879665.db2.gz	CIYTYIRJXZEZEB-DAXSKMNVSA-N	0	0	145.162	0.363	10	30		ACEERN